LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (6.44497 3.72101 176.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5933 7.44202 9.11457 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.006500596 -0.006500596 0.09009291 -0.020243385 -0.020243385 0.3107655 -0.006500596 0 100 -0.0065098708 -0.0065098708 -0.00039855768 0.00042113194 0.00042113194 -0.0020379369 -0.0065098708 0 200 -0.0065143137 -0.0065143137 -0.00032695813 0.00039570636 0.00039570636 -0.0017722871 -0.0065143137 0 300 -0.0065180054 -0.0065180054 -0.00026921571 0.00034893259 0.00034893259 -0.0015055123 -0.0065180054 0 400 -0.0065211006 -0.0065211006 -0.00022332738 0.0003097434 0.0003097434 -0.0012894689 -0.0065211006 0 500 -0.0065237168 -0.0065237168 -0.00018648863 0.00027659208 0.00027659208 -0.0011126501 -0.0065237168 0 600 -0.0065259443 -0.0065259443 -0.00015665235 0.00024830035 0.00024830035 -0.00096655776 -0.0065259443 0 700 -0.0065278535 -0.0065278535 -0.00013229928 0.00022396365 0.00022396365 -0.00084482515 -0.0065278535 0 800 -0.0065295002 -0.0065295002 -0.00011228503 0.00020287868 0.00020287868 -0.00074261243 -0.0065295002 0 900 -0.0065309286 -0.0065309286 -9.5736036e-05 0.00018449219 0.00018449219 -0.00065619249 -0.0065309286 0 1000 -0.0065321743 -0.0065321743 -8.1977582e-05 0.00016836427 0.00016836427 -0.00058266129 -0.0065321743 0 1100 -0.0065332664 -0.0065332664 -7.0482924e-05 0.00015414159 0.00015414159 -0.00051973196 -0.0065332664 0 1200 -0.0065342283 -0.0065342283 -6.0836906e-05 0.00014153775 0.00014153775 -0.00046558622 -0.0065342283 0 1300 -0.0065350795 -0.0065350795 -5.2709486e-05 0.0001303186 0.0001303186 -0.00041876566 -0.0065350795 0 1400 -0.0065358361 -0.0065358361 -4.5836233e-05 0.00012029116 0.00012029116 -0.00037809101 -0.0065358361 0 1500 -0.0065365116 -0.0065365116 -4.0003782e-05 0.00011129518 0.00011129518 -0.00034260171 -0.0065365116 0 1600 -0.006537117 -0.006537117 -3.5038866e-05 0.00010319671 0.00010319671 -0.00031151001 -0.006537117 0 1700 -0.0065376619 -0.0065376619 -3.0799958e-05 9.5882965e-05 9.5882965e-05 -0.0002841658 -0.0065376619 0 1800 -0.0065381542 -0.0065381542 -2.7170838e-05 8.9258482e-05 8.9258482e-05 -0.00026002948 -0.0065381542 0 1900 -0.0065386006 -0.0065386006 -2.4055607e-05 8.3241939e-05 8.3241939e-05 -0.0002386507 -0.0065386006 0 2000 -0.006539007 -0.006539007 -2.1374778e-05 7.7763713e-05 7.7763713e-05 -0.00021965176 -0.006539007 0 2100 -0.0065393781 -0.0065393781 -1.9062204e-05 7.2763883e-05 7.2763883e-05 -0.00020271438 -0.0065393781 0 2200 -0.0065397182 -0.0065397182 -1.7062628e-05 6.8190638e-05 6.8190638e-05 -0.00018756916 -0.0065397182 0 2300 -0.0065400309 -0.0065400309 -1.5329733e-05 6.3998979e-05 6.3998979e-05 -0.00017398716 -0.0065400309 0 2400 -0.0065403194 -0.0065403194 -1.3824577e-05 6.0149655e-05 6.0149655e-05 -0.00016177304 -0.0065403194 0 2500 -0.0065405864 -0.0065405864 -1.2514315e-05 5.6608297e-05 5.6608297e-05 -0.00015075954 -0.0065405864 0 2600 -0.0065408341 -0.0065408341 -1.1371178e-05 5.3344698e-05 5.3344698e-05 -0.00014080293 -0.0065408341 0 2700 -0.0065410647 -0.0065410647 -1.0371623e-05 5.0332215e-05 5.0332215e-05 -0.0001317793 -0.0065410647 0 2800 -0.0065412799 -0.0065412799 -9.4956494e-06 4.7547272e-05 4.7547272e-05 -0.00012358149 -0.0065412799 0 2895 -0.0065414696 -0.0065414696 -8.7696604e-06 4.5118165e-05 4.5118165e-05 -0.00011654531 -0.0065414696 0 Loop time of 12.4459 on 1 procs for 2895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00650059603883 -0.00654146955531 -0.00654146955531 Force two-norm initial, final = 0.000866242 4.42324e-05 Force max component initial, final = 0.000819685 1.89185e-05 Final line search alpha, max atom move = 0.5 9.45925e-06 Iterations, force evaluations = 2895 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 87.47 Neigh | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.17 Comm | 0.37841 | 0.37841 | 0.37841 | 0.0 | 3.04 Output | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.16 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895 -0.0065670843 -0.0065670843 -0.036073183 0.008152284 0.0052459836 -0.12161782 -0.0065670843 0 2900 -0.0065674641 -0.0065674641 -0.017943932 0.012593524 0.010388596 -0.076813916 -0.0065674641 0 3000 -0.0065681392 -0.0065681392 -5.101661e-05 4.3983495e-06 -5.7488268e-06 -0.00015169935 -0.0065681392 0 3100 -0.0065685178 -0.0065685178 -4.842027e-05 -1.3292409e-05 -1.6169609e-05 -0.00011579879 -0.0065685178 0 3200 -0.0065688757 -0.0065688757 -4.5835406e-05 -1.2498251e-05 -1.5327083e-05 -0.00010968088 -0.0065688757 0 3300 -0.0065692143 -0.0065692143 -4.3412059e-05 -1.174363e-05 -1.4543781e-05 -0.00010394877 -0.0065692143 0 3400 -0.0065695348 -0.0065695348 -4.1138275e-05 -1.1041764e-05 -1.3812006e-05 -9.8561054e-05 -0.0065695348 0 3500 -0.0065698384 -0.0065698384 -3.9003062e-05 -1.0388353e-05 -1.3127475e-05 -9.3493358e-05 -0.0065698384 0 3600 -0.0065701261 -0.0065701261 -3.699638e-05 -9.7794727e-06 -1.2486338e-05 -8.8723328e-05 -0.0065701261 0 3700 -0.006570399 -0.006570399 -3.5109042e-05 -9.2115691e-06 -1.1885113e-05 -8.4230445e-05 -0.006570399 0 3800 -0.0065706578 -0.0065706578 -3.333264e-05 -8.6814164e-06 -1.1320643e-05 -7.9995859e-05 -0.0065706578 0 3900 -0.0065709035 -0.0065709035 -3.1659459e-05 -8.1860848e-06 -1.0790066e-05 -7.6002226e-05 -0.0065709035 0 4000 -0.0065711368 -0.0065711368 -3.0082422e-05 -7.7229095e-06 -1.029078e-05 -7.2233575e-05 -0.0065711368 0 4100 -0.0065713585 -0.0065713585 -2.8595023e-05 -7.2894642e-06 -9.8204233e-06 -6.8675182e-05 -0.0065713585 0 4200 -0.0065715692 -0.0065715692 -2.7191279e-05 -6.8835367e-06 -9.3768425e-06 -6.5313457e-05 -0.0065715692 0 4300 -0.0065717695 -0.0065717695 -2.5865677e-05 -6.503108e-06 -8.9580777e-06 -6.2135845e-05 -0.0065717695 0 4400 -0.0065719601 -0.0065719601 -2.4613135e-05 -6.1463327e-06 -8.5623402e-06 -5.9130732e-05 -0.0065719601 0 4500 -0.0065721415 -0.0065721415 -2.3428963e-05 -5.8115226e-06 -8.1879969e-06 -5.6287369e-05 -0.0065721415 0 4600 -0.0065723142 -0.0065723142 -2.2308826e-05 -5.4971312e-06 -7.8335548e-06 -5.3595791e-05 -0.0065723142 0 4700 -0.0065724786 -0.0065724786 -2.1248715e-05 -5.2017403e-06 -7.4976473e-06 -5.1046756e-05 -0.0065724786 0 4800 -0.0065726352 -0.0065726352 -2.0244917e-05 -4.9240476e-06 -7.1790226e-06 -4.863168e-05 -0.0065726352 0 4900 -0.0065727845 -0.0065727845 -1.9293991e-05 -4.6628562e-06 -6.8765323e-06 -4.6342584e-05 -0.0065727845 0 5000 -0.0065729268 -0.0065729268 -1.8392744e-05 -4.4170643e-06 -6.589122e-06 -4.4172045e-05 -0.0065729268 0 5100 -0.0065730625 -0.0065730625 -1.753821e-05 -4.1856569e-06 -6.3158225e-06 -4.2113151e-05 -0.0065730625 0 5200 -0.0065731919 -0.0065731919 -1.6727632e-05 -3.9676977e-06 -6.0557417e-06 -4.0159457e-05 -0.0065731919 0 5300 -0.0065733154 -0.0065733154 -1.5958444e-05 -3.7623221e-06 -5.808058e-06 -3.8304952e-05 -0.0065733154 0 5400 -0.0065734332 -0.0065734332 -1.5228255e-05 -3.5687308e-06 -5.5720133e-06 -3.6544021e-05 -0.0065734332 0 5500 -0.0065735457 -0.0065735457 -1.4534836e-05 -3.3861837e-06 -5.3469078e-06 -3.4871418e-05 -0.0065735457 0 5600 -0.0065736531 -0.0065736531 -1.3876108e-05 -3.2139955e-06 -5.1320947e-06 -3.3282234e-05 -0.0065736531 0 5700 -0.0065737557 -0.0065737557 -1.3250127e-05 -3.05153e-06 -4.9269752e-06 -3.1771876e-05 -0.0065737557 0 5800 -0.0065738537 -0.0065738537 -1.2655077e-05 -2.8981969e-06 -4.7309947e-06 -3.0336039e-05 -0.0065738537 0 5900 -0.0065739473 -0.0065739473 -1.2089257e-05 -2.7534471e-06 -4.5436388e-06 -2.8970686e-05 -0.0065739473 0 6000 -0.0065740368 -0.0065740368 -1.1551076e-05 -2.6167697e-06 -4.3644297e-06 -2.7672029e-05 -0.0065740368 0 6100 -0.0065741224 -0.0065741224 -1.1039042e-05 -2.4876891e-06 -4.1929235e-06 -2.6436514e-05 -0.0065741224 0 6200 -0.0065742042 -0.0065742042 -1.0551755e-05 -2.3657613e-06 -4.0287068e-06 -2.5260796e-05 -0.0065742042 0 6300 -0.0065742824 -0.0065742824 -1.00879e-05 -2.2505722e-06 -3.8713947e-06 -2.4141734e-05 -0.0065742824 0 6400 -0.0065743572 -0.0065743572 -9.6462446e-06 -2.1417349e-06 -3.7206281e-06 -2.3076371e-05 -0.0065743572 0 6500 -0.0065744288 -0.0065744288 -9.2256267e-06 -2.0388875e-06 -3.5760716e-06 -2.2061921e-05 -0.0065744288 0 6600 -0.0065744973 -0.0065744973 -8.8249548e-06 -1.9416913e-06 -3.437412e-06 -2.1095761e-05 -0.0065744973 0 6700 -0.0065745629 -0.0065745629 -8.4432009e-06 -1.849829e-06 -3.3043558e-06 -2.0175418e-05 -0.0065745629 0 6800 -0.0065746256 -0.0065746256 -8.0793965e-06 -1.763003e-06 -3.1766285e-06 -1.9298558e-05 -0.0065746256 0 6900 -0.0065746857 -0.0065746857 -7.7326288e-06 -1.6809342e-06 -3.0539723e-06 -1.846298e-05 -0.0065746857 0 7000 -0.0065747433 -0.0065747433 -7.4020365e-06 -1.6033602e-06 -2.9361456e-06 -1.7666604e-05 -0.0065747433 0 7100 -0.0065747984 -0.0065747984 -7.0868069e-06 -1.5300348e-06 -2.8229209e-06 -1.6907465e-05 -0.0065747984 0 7200 -0.0065748512 -0.0065748512 -6.7861725e-06 -1.4607259e-06 -2.7140848e-06 -1.6183707e-05 -0.0065748512 0 7300 -0.0065749018 -0.0065749018 -6.4994081e-06 -1.3952156e-06 -2.6094358e-06 -1.5493573e-05 -0.0065749018 0 7400 -0.0065749502 -0.0065749502 -6.225828e-06 -1.3332982e-06 -2.5087844e-06 -1.4835401e-05 -0.0065749502 0 7500 -0.0065749967 -0.0065749967 -5.9647839e-06 -1.2747801e-06 -2.4119517e-06 -1.420762e-05 -0.0065749967 0 7600 -0.0065750412 -0.0065750412 -5.715662e-06 -1.2194787e-06 -2.3187688e-06 -1.3608739e-05 -0.0065750412 0 7700 -0.0065750839 -0.0065750839 -5.4778816e-06 -1.1672215e-06 -2.2290761e-06 -1.3037347e-05 -0.0065750839 0 7800 -0.0065751249 -0.0065751249 -5.2508923e-06 -1.117846e-06 -2.1427225e-06 -1.2492108e-05 -0.0065751249 0 7900 -0.0065751642 -0.0065751642 -5.034173e-06 -1.0711985e-06 -2.0595653e-06 -1.1971755e-05 -0.0065751642 0 8000 -0.0065752018 -0.0065752018 -4.8272293e-06 -1.0271336e-06 -1.9794689e-06 -1.1475085e-05 -0.0065752018 0 8100 -0.006575238 -0.006575238 -4.6295929e-06 -9.8551413e-07 -1.9023051e-06 -1.1000959e-05 -0.006575238 0 8200 -0.0065752727 -0.0065752727 -4.4408191e-06 -9.4621021e-07 -1.8279519e-06 -1.0548295e-05 -0.0065752727 0 8300 -0.006575306 -0.006575306 -4.2604862e-06 -9.0909893e-07 -1.7562937e-06 -1.0116066e-05 -0.006575306 0 8400 -0.0065753379 -0.0065753379 -4.0881939e-06 -8.7406397e-07 -1.6872205e-06 -9.7032972e-06 -0.0065753379 0 8500 -0.0065753686 -0.0065753686 -3.923562e-06 -8.409952e-07 -1.6206278e-06 -9.309063e-06 -0.0065753686 0 8600 -0.0065753981 -0.0065753981 -3.7662295e-06 -8.097883e-07 -1.5564161e-06 -8.932484e-06 -0.0065753981 0 8700 -0.0065754264 -0.0065754264 -3.6158533e-06 -7.8034444e-07 -1.4944907e-06 -8.5727249e-06 -0.0065754264 0 8800 -0.0065754536 -0.0065754536 -3.4721076e-06 -7.5256995e-07 -1.4347612e-06 -8.2289916e-06 -0.0065754536 0 8900 -0.0065754797 -0.0065754797 -3.3346824e-06 -7.2637606e-07 -1.3771416e-06 -7.9005296e-06 -0.0065754797 0 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3.311008e-08 -2.2481091e-09 -0.006576284 0 102600 -0.006576284 -0.006576284 -6.2898121e-10 -3.2706421e-08 3.3062632e-08 -2.2431546e-09 -0.006576284 0 102700 -0.006576284 -0.006576284 -6.2740363e-10 -3.2659297e-08 3.3015315e-08 -2.238229e-09 -0.006576284 0 102800 -0.006576284 -0.006576284 -6.2583803e-10 -3.261233e-08 3.2968128e-08 -2.2333116e-09 -0.006576284 0 102895 -0.006576284 -0.006576284 -6.2435691e-10 -3.2567832e-08 3.2923426e-08 -2.2286648e-09 -0.006576284 0 Loop time of 435.709 on 1 procs for 100000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656708425404 -0.00657628401986 -0.00657628401992 Force two-norm initial, final = 0.000328751 2.45662e-07 Force max component initial, final = 0.000321766 6.42655e-08 Final line search alpha, max atom move = 1 6.42655e-08 Iterations, force evaluations = 100000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.8 | 393.8 | 393.8 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 10.21 | 10.21 | 10.21 | 0.0 | 2.34 Output | 0.1766 | 0.1766 | 0.1766 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 31.53 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102895 -0.006576284 -0.006576284 -6.2435645e-10 -3.2567832e-08 3.2923427e-08 -2.2286641e-09 -0.006576284 0 102900 -0.006576284 -0.006576284 -4.5665107e-10 -2.4184423e-08 2.4500115e-08 -1.6856458e-09 -0.006576284 0 103000 -0.006576284 -0.006576284 -2.9831991e-10 1.0018258e-10 -2.5694002e-10 -7.3820228e-10 -0.006576284 0 103100 -0.006576284 -0.006576284 -2.9728817e-10 1.6831903e-10 -3.2463774e-10 -7.3554579e-10 -0.006576284 0 103200 -0.006576284 -0.006576284 -2.9625402e-10 1.6815882e-10 -3.2386011e-10 -7.3306077e-10 -0.006576284 0 103300 -0.006576284 -0.006576284 -2.9523418e-10 1.6779598e-10 -3.2290713e-10 -7.3059138e-10 -0.006576284 0 103400 -0.006576284 -0.006576284 -2.9421336e-10 1.6743813e-10 -3.2194587e-10 -7.2813234e-10 -0.006576284 0 103500 -0.006576284 -0.006576284 -2.9319895e-10 1.670823e-10 -3.2099444e-10 -7.2568473e-10 -0.006576284 0 103600 -0.006576284 -0.006576284 -2.9219432e-10 1.6671487e-10 -3.2004818e-10 -7.2324965e-10 -0.006576284 0 103700 -0.006576284 -0.006576284 -2.9118121e-10 1.6637642e-10 -3.191006e-10 -7.2081945e-10 -0.006576284 0 103800 -0.006576284 -0.006576284 -2.9018358e-10 1.6601867e-10 -3.1816236e-10 -7.1840704e-10 -0.006576284 0 103900 -0.006576284 -0.006576284 -2.8918837e-10 1.6566315e-10 -3.1722935e-10 -7.159989e-10 -0.006576284 0 104000 -0.006576284 -0.006576284 -2.8819364e-10 1.6532529e-10 -3.1629966e-10 -7.1360654e-10 -0.006576284 0 104100 -0.0065762841 -0.0065762841 -2.8720811e-10 1.6497354e-10 -3.1537409e-10 -7.1122379e-10 -0.0065762841 0 104200 -0.0065762841 -0.0065762841 -2.8622368e-10 1.6462489e-10 -3.1444701e-10 -7.0884892e-10 -0.0065762841 0 104300 -0.0065762841 -0.0065762841 -2.8523714e-10 1.6429326e-10 -3.1352935e-10 -7.0647534e-10 -0.0065762841 0 104400 -0.0065762841 -0.0065762841 -2.8426473e-10 1.639503e-10 -3.1261573e-10 -7.0412875e-10 -0.0065762841 0 104500 -0.0065762841 -0.0065762841 -2.8330103e-10 1.6359803e-10 -3.1171383e-10 -7.0178729e-10 -0.0065762841 0 104600 -0.0065762841 -0.0065762841 -2.8233225e-10 1.6326248e-10 -3.1080512e-10 -6.9945411e-10 -0.0065762841 0 104700 -0.0065762841 -0.0065762841 -2.8136655e-10 1.6293422e-10 -3.0990379e-10 -6.9713007e-10 -0.0065762841 0 104800 -0.0065762841 -0.0065762841 -2.8040589e-10 1.6260035e-10 -3.0900524e-10 -6.948128e-10 -0.0065762841 0 104900 -0.0065762841 -0.0065762841 -2.7945115e-10 1.6226332e-10 -3.0810853e-10 -6.9250824e-10 -0.0065762841 0 105000 -0.0065762841 -0.0065762841 -2.7850633e-10 1.619217e-10 -3.0722585e-10 -6.9021485e-10 -0.0065762841 0 105100 -0.0065762841 -0.0065762841 -2.7756262e-10 1.6158752e-10 -3.0633953e-10 -6.8793586e-10 -0.0065762841 0 105200 -0.0065762841 -0.0065762841 -2.7661815e-10 1.612663e-10 -3.0545944e-10 -6.8566131e-10 -0.0065762841 0 105300 -0.0065762841 -0.0065762841 -2.7567537e-10 1.6094444e-10 -3.0457399e-10 -6.8339656e-10 -0.0065762841 0 105400 -0.0065762841 -0.0065762841 -2.7474433e-10 1.6061728e-10 -3.0370606e-10 -6.8114421e-10 -0.0065762841 0 105500 -0.0065762841 -0.0065762841 -2.7381872e-10 1.6028429e-10 -3.0283753e-10 -6.7890293e-10 -0.0065762841 0 105600 -0.0065762841 -0.0065762841 -2.7289012e-10 1.5996452e-10 -3.0197132e-10 -6.7666356e-10 -0.0065762841 0 105700 -0.0065762841 -0.0065762841 -2.719744e-10 1.5963295e-10 -3.01113e-10 -6.7444315e-10 -0.0065762841 0 105800 -0.0065762841 -0.0065762841 -2.7105908e-10 1.593086e-10 -3.002579e-10 -6.7222795e-10 -0.0065762841 0 105900 -0.0065762841 -0.0065762841 -2.7014185e-10 1.5898684e-10 -2.9939708e-10 -6.7001532e-10 -0.0065762841 0 106000 -0.0065762841 -0.0065762841 -2.6923453e-10 1.5866527e-10 -2.9854963e-10 -6.6781924e-10 -0.0065762841 0 106100 -0.0065762841 -0.0065762841 -2.6832657e-10 1.5835296e-10 -2.9770124e-10 -6.6563144e-10 -0.0065762841 0 106200 -0.0065762841 -0.0065762841 -2.6742808e-10 1.580373e-10 -2.9686119e-10 -6.6346034e-10 -0.0065762841 0 106300 -0.0065762841 -0.0065762841 -2.6652814e-10 1.5772147e-10 -2.9601932e-10 -6.6128658e-10 -0.0065762841 0 106400 -0.0065762841 -0.0065762841 -2.6563266e-10 1.574084e-10 -2.9517782e-10 -6.5912855e-10 -0.0065762841 0 106500 -0.0065762841 -0.0065762841 -2.6474001e-10 1.5709831e-10 -2.9434442e-10 -6.5697391e-10 -0.0065762841 0 106600 -0.0065762841 -0.0065762841 -2.6386079e-10 1.567797e-10 -2.935214e-10 -6.5484066e-10 -0.0065762841 0 106700 -0.0065762841 -0.0065762841 -2.6297755e-10 1.5647151e-10 -2.9269683e-10 -6.5270733e-10 -0.0065762841 0 106800 -0.0065762841 -0.0065762841 -2.6210269e-10 1.5615484e-10 -2.9187807e-10 -6.5058485e-10 -0.0065762841 0 106900 -0.0065762841 -0.0065762841 -2.6122736e-10 1.5585052e-10 -2.9105741e-10 -6.4847519e-10 -0.0065762841 0 107000 -0.0065762841 -0.0065762841 -2.6035213e-10 1.5554731e-10 -2.9024159e-10 -6.4636212e-10 -0.0065762841 0 107100 -0.0065762841 -0.0065762841 -2.594869e-10 1.5524302e-10 -2.8943103e-10 -6.4427269e-10 -0.0065762841 0 107200 -0.0065762841 -0.0065762841 -2.5861916e-10 1.5494417e-10 -2.8861923e-10 -6.421824e-10 -0.0065762841 0 107300 -0.0065762841 -0.0065762841 -2.577583e-10 1.5464363e-10 -2.8781334e-10 -6.4010518e-10 -0.0065762841 0 107400 -0.0065762841 -0.0065762841 -2.5689888e-10 1.5434315e-10 -2.8701056e-10 -6.3802921e-10 -0.0065762841 0 107500 -0.0065762841 -0.0065762841 -2.5604345e-10 1.540446e-10 -2.8620986e-10 -6.359651e-10 -0.0065762841 0 107600 -0.0065762841 -0.0065762841 -2.5519693e-10 1.5374128e-10 -2.854139e-10 -6.3391819e-10 -0.0065762841 0 107700 -0.0065762841 -0.0065762841 -2.5435075e-10 1.5343891e-10 -2.846249e-10 -6.3186625e-10 -0.0065762841 0 107800 -0.0065762841 -0.0065762841 -2.535155e-10 1.5313108e-10 -2.838397e-10 -6.2983789e-10 -0.0065762841 0 107900 -0.0065762841 -0.0065762841 -2.5267369e-10 1.5283921e-10 -2.8304768e-10 -6.278126e-10 -0.0065762841 0 108000 -0.0065762841 -0.0065762841 -2.5184118e-10 1.5254886e-10 -2.8227226e-10 -6.2580015e-10 -0.0065762841 0 108100 -0.0065762841 -0.0065762841 -2.5100664e-10 1.5225646e-10 -2.8149187e-10 -6.2378451e-10 -0.0065762841 0 108200 -0.0065762841 -0.0065762841 -2.5017828e-10 1.5196303e-10 -2.8071456e-10 -6.2178332e-10 -0.0065762841 0 108300 -0.0065762841 -0.0065762841 -2.493568e-10 1.5166349e-10 -2.7994509e-10 -6.1978881e-10 -0.0065762841 0 108400 -0.0065762842 -0.0065762842 -2.4853828e-10 1.513653e-10 -2.7917561e-10 -6.1780451e-10 -0.0065762842 0 108500 -0.0065762842 -0.0065762842 -2.477173e-10 1.5108515e-10 -2.7840748e-10 -6.1582956e-10 -0.0065762842 0 108600 -0.0065762842 -0.0065762842 -2.4689969e-10 1.5080058e-10 -2.7764084e-10 -6.138588e-10 -0.0065762842 0 108700 -0.0065762842 -0.0065762842 -2.4609008e-10 1.5050832e-10 -2.7687776e-10 -6.1190081e-10 -0.0065762842 0 108800 -0.0065762842 -0.0065762842 -2.4529199e-10 1.5020747e-10 -2.7612766e-10 -6.0995577e-10 -0.0065762842 0 108900 -0.0065762842 -0.0065762842 -2.444859e-10 1.4992599e-10 -2.7537596e-10 -6.0800773e-10 -0.0065762842 0 109000 -0.0065762842 -0.0065762842 -2.4367693e-10 1.4964981e-10 -2.74615e-10 -6.0606562e-10 -0.0065762842 0 109100 -0.0065762842 -0.0065762842 -2.4288543e-10 1.4936124e-10 -2.738739e-10 -6.0414363e-10 -0.0065762842 0 109200 -0.0065762842 -0.0065762842 -2.4209958e-10 1.4906324e-10 -2.7313101e-10 -6.0223097e-10 -0.0065762842 0 109300 -0.0065762842 -0.0065762842 -2.4130296e-10 1.4879421e-10 -2.723843e-10 -6.003188e-10 -0.0065762842 0 109400 -0.0065762842 -0.0065762842 -2.4051175e-10 1.4851438e-10 -2.7163951e-10 -5.9841011e-10 -0.0065762842 0 109500 -0.0065762842 -0.0065762842 -2.3973432e-10 1.4821754e-10 -2.7090765e-10 -5.9651286e-10 -0.0065762842 0 109600 -0.0065762842 -0.0065762842 -2.3895455e-10 1.4794367e-10 -2.7017721e-10 -5.946301e-10 -0.0065762842 0 109700 -0.0065762842 -0.0065762842 -2.3817301e-10 1.4767141e-10 -2.6944177e-10 -5.9274866e-10 -0.0065762842 0 109800 -0.0065762842 -0.0065762842 -2.3740744e-10 1.4737871e-10 -2.6871914e-10 -5.9088188e-10 -0.0065762842 0 109900 -0.0065762842 -0.0065762842 -2.3663314e-10 1.4711125e-10 -2.6799603e-10 -5.8901465e-10 -0.0065762842 0 110000 -0.0065762842 -0.0065762842 -2.3586228e-10 1.4684013e-10 -2.6726979e-10 -5.8715719e-10 -0.0065762842 0 110100 -0.0065762842 -0.0065762842 -2.3510407e-10 1.4654796e-10 -2.6655003e-10 -5.8531013e-10 -0.0065762842 0 110200 -0.0065762842 -0.0065762842 -2.3433809e-10 1.4628655e-10 -2.6583828e-10 -5.8346254e-10 -0.0065762842 0 110300 -0.0065762842 -0.0065762842 -2.3357582e-10 1.4601596e-10 -2.6511502e-10 -5.816284e-10 -0.0065762842 0 110400 -0.0065762842 -0.0065762842 -2.3283307e-10 1.4572629e-10 -2.6441544e-10 -5.7981008e-10 -0.0065762842 0 110500 -0.0065762842 -0.0065762842 -2.320755e-10 1.4546641e-10 -2.6370513e-10 -5.7798777e-10 -0.0065762842 0 110600 -0.0065762842 -0.0065762842 -2.3133128e-10 1.4518455e-10 -2.6300235e-10 -5.7617605e-10 -0.0065762842 0 110700 -0.0065762842 -0.0065762842 -2.3058463e-10 1.4491896e-10 -2.6229964e-10 -5.743732e-10 -0.0065762842 0 110800 -0.0065762842 -0.0065762842 -2.2983554e-10 1.446559e-10 -2.6159253e-10 -5.7257e-10 -0.0065762842 0 110900 -0.0065762842 -0.0065762842 -2.2910936e-10 1.4437054e-10 -2.6090793e-10 -5.7079068e-10 -0.0065762842 0 111000 -0.0065762842 -0.0065762842 -2.2836904e-10 1.4411179e-10 -2.6021181e-10 -5.690071e-10 -0.0065762842 0 111100 -0.0065762842 -0.0065762842 -2.2763945e-10 1.4382832e-10 -2.5951475e-10 -5.6723192e-10 -0.0065762842 0 111200 -0.0065762842 -0.0065762842 -2.269025e-10 1.435795e-10 -2.5882768e-10 -5.654593e-10 -0.0065762842 0 111300 -0.0065762842 -0.0065762842 -2.2618254e-10 1.4329937e-10 -2.5814612e-10 -5.6370087e-10 -0.0065762842 0 111400 -0.0065762842 -0.0065762842 -2.2545298e-10 1.4304637e-10 -2.5745493e-10 -5.6195038e-10 -0.0065762842 0 111500 -0.0065762842 -0.0065762842 -2.2472917e-10 1.4278298e-10 -2.5677405e-10 -5.6019644e-10 -0.0065762842 0 111600 -0.0065762842 -0.0065762842 -2.240141e-10 1.4251517e-10 -2.5609752e-10 -5.5845993e-10 -0.0065762842 0 111700 -0.0065762842 -0.0065762842 -2.2329777e-10 1.4225348e-10 -2.55418e-10 -5.567288e-10 -0.0065762842 0 111800 -0.0065762842 -0.0065762842 -2.2258747e-10 1.4199031e-10 -2.5475043e-10 -5.5500229e-10 -0.0065762842 0 111900 -0.0065762842 -0.0065762842 -2.2187625e-10 1.4173233e-10 -2.5407374e-10 -5.5328735e-10 -0.0065762842 0 112000 -0.0065762842 -0.0065762842 -2.2117445e-10 1.4146798e-10 -2.5341353e-10 -5.5157781e-10 -0.0065762842 0 112100 -0.0065762842 -0.0065762842 -2.2046683e-10 1.4120855e-10 -2.5273917e-10 -5.4986988e-10 -0.0065762842 0 112200 -0.0065762842 -0.0065762842 -2.1976741e-10 1.4095248e-10 -2.5207993e-10 -5.4817478e-10 -0.0065762842 0 112300 -0.0065762842 -0.0065762842 -2.1907027e-10 1.4069138e-10 -2.5141862e-10 -5.4648358e-10 -0.0065762842 0 112400 -0.0065762842 -0.0065762842 -2.1837376e-10 1.4043571e-10 -2.507591e-10 -5.4479789e-10 -0.0065762842 0 112500 -0.0065762842 -0.0065762842 -2.1768575e-10 1.4017093e-10 -2.5010494e-10 -5.4312324e-10 -0.0065762842 0 112600 -0.0065762842 -0.0065762842 -2.1699492e-10 1.3992538e-10 -2.4945333e-10 -5.414568e-10 -0.0065762842 0 112700 -0.0065762842 -0.0065762842 -2.1631527e-10 1.3965045e-10 -2.4880748e-10 -5.3978878e-10 -0.0065762842 0 112800 -0.0065762842 -0.0065762842 -2.1562184e-10 1.3941794e-10 -2.4814993e-10 -5.3813352e-10 -0.0065762842 0 112895 -0.0065762842 -0.0065762842 -2.1497972e-10 1.3916941e-10 -2.4754208e-10 -5.3656649e-10 -0.0065762842 0 Loop time of 45.4586 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657628401992 -0.0065762842433 -0.00657628424332 Force two-norm initial, final = 1.61725e-07 1.37918e-07 Force max component initial, final = 4.17025e-08 3.51709e-08 Final line search alpha, max atom move = 1 3.51709e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.05 | 41.05 | 41.05 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0301 | 1.0301 | 1.0301 | 0.0 | 2.27 Output | 0.024592 | 0.024592 | 0.024592 | 0.0 | 0.05 Modify | 0.092771 | 0.092771 | 0.092771 | 0.0 | 0.20 Other | | 3.262 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112895 -0.0065756855 -0.0065756855 0.00078445302 -0.0064462041 0.006479587 0.0023199762 -0.0065756855 0 112900 -0.0065756879 -0.0065756879 0.00037800023 -0.0049606215 0.0046702009 0.0014244213 -0.0065756879 0 113000 -0.006575691 -0.006575691 -8.1518921e-09 -1.3373833e-05 1.3078955e-05 2.7042169e-07 -0.006575691 0 113100 -0.0065756912 -0.0065756912 -1.4258955e-08 3.4248197e-07 -3.1888857e-07 -6.6370261e-08 -0.0065756912 0 113200 -0.0065756914 -0.0065756914 -1.3304975e-08 3.7016347e-07 -3.4728465e-07 -6.2793743e-08 -0.0065756914 0 113300 -0.0065756915 -0.0065756915 -1.2397048e-08 3.6001446e-07 -3.3741574e-07 -5.9789868e-08 -0.0065756915 0 113400 -0.0065756917 -0.0065756917 -1.1550661e-08 3.500736e-07 -3.2776645e-07 -5.6959127e-08 -0.0065756917 0 113500 -0.0065756918 -0.0065756918 -1.0761677e-08 3.4043846e-07 -3.1843444e-07 -5.4289048e-08 -0.0065756918 0 113600 -0.006575692 -0.006575692 -1.0026201e-08 3.3109959e-07 -3.0940852e-07 -5.1769672e-08 -0.006575692 0 113700 -0.0065756921 -0.0065756921 -9.3406148e-09 3.2204754e-07 -3.006777e-07 -4.9391682e-08 -0.0065756921 0 113800 -0.0065756922 -0.0065756922 -8.7015248e-09 3.1327317e-07 -2.9223138e-07 -4.7146358e-08 -0.0065756922 0 113900 -0.0065756923 -0.0065756923 -8.1057862e-09 3.047676e-07 -2.8405941e-07 -4.502555e-08 -0.0065756923 0 114000 -0.0065756924 -0.0065756924 -7.5504495e-09 2.9652228e-07 -2.7615198e-07 -4.3021645e-08 -0.0065756924 0 114100 -0.0065756925 -0.0065756925 -7.0327952e-09 2.8852888e-07 -2.6849974e-07 -4.1127521e-08 -0.0065756925 0 114200 -0.0065756926 -0.0065756926 -6.5502631e-09 2.8077936e-07 -2.6109364e-07 -3.9336504e-08 -0.0065756926 0 114300 -0.0065756927 -0.0065756927 -6.1004642e-09 2.7326594e-07 -2.53925e-07 -3.7642338e-08 -0.0065756927 0 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-0.006575695 0 122600 -0.006575695 -0.006575695 -6.1467155e-11 4.398454e-08 -4.0223975e-08 -3.9449661e-09 -0.006575695 0 122700 -0.006575695 -0.006575695 -6.1637573e-11 4.3258532e-08 -3.9560208e-08 -3.8832365e-09 -0.006575695 0 122800 -0.006575695 -0.006575695 -6.187164e-11 4.2549627e-08 -3.8912109e-08 -3.823133e-09 -0.006575695 0 122895 -0.006575695 -0.006575695 -6.2142741e-11 4.1891574e-08 -3.8310555e-08 -3.7674478e-09 -0.006575695 0 Loop time of 46.407 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657568552295 -0.00657569499828 -0.00657569499836 Force two-norm initial, final = 2.49125e-05 2.72241e-07 Force max component initial, final = 1.70904e-05 6.79878e-08 Final line search alpha, max atom move = 1 6.79878e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.621 | 41.621 | 41.621 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1427 | 1.1427 | 1.1427 | 0.0 | 2.46 Output | 0.060544 | 0.060544 | 0.060544 | 0.0 | 0.13 Modify | 0.090255 | 0.090255 | 0.090255 | 0.0 | 0.19 Other | | 3.492 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122895 -0.0065744068 -0.0065744068 0.0016542984 -0.0071997042 0.0063538588 0.0058087407 -0.0065744068 0 122900 -0.0065744102 -0.0065744102 0.00079886603 -0.0056620016 0.0044313637 0.003627236 -0.0065744102 0 123000 -0.0065744152 -0.0065744152 -7.9571515e-08 -1.2706551e-05 1.2001663e-05 4.6617349e-07 -0.0065744152 0 123100 -0.0065744164 -0.0065744164 -7.862151e-08 1.9975456e-06 -1.7380187e-06 -4.9539152e-07 -0.0065744164 0 123200 -0.0065744175 -0.0065744175 -7.26739e-08 1.9808687e-06 -1.7270098e-06 -4.7188062e-07 -0.0065744175 0 123300 -0.0065744186 -0.0065744186 -6.7137944e-08 1.925512e-06 -1.6764981e-06 -4.5042777e-07 -0.0065744186 0 123400 -0.0065744197 -0.0065744197 -6.1997101e-08 1.8718062e-06 -1.6276198e-06 -4.3017774e-07 -0.0065744197 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1.0995391e-09 2.4562895e-07 -2.0733675e-07 -3.4993582e-08 -0.0065744429 0 132700 -0.006574443 -0.006574443 1.0773517e-09 2.4179515e-07 -2.0410046e-07 -3.4462637e-08 -0.006574443 0 132800 -0.0065744431 -0.0065744431 1.0553807e-09 2.3805035e-07 -2.0093953e-07 -3.3944675e-08 -0.0065744431 0 132895 -0.0065744431 -0.0065744431 1.0347278e-09 2.3457296e-07 -1.9800451e-07 -3.3464267e-08 -0.0065744431 0 Loop time of 46.5158 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065744068019 -0.00657444311046 -0.00657444311104 Force two-norm initial, final = 2.98323e-05 7.58042e-07 Force max component initial, final = 1.89906e-05 1.98124e-07 Final line search alpha, max atom move = 1 1.98124e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.962 | 41.962 | 41.962 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98928 | 0.98928 | 0.98928 | 0.0 | 2.13 Output | 0.0034647 | 0.0034647 | 0.0034647 | 0.0 | 0.01 Modify | 0.047768 | 0.047768 | 0.047768 | 0.0 | 0.10 Other | | 3.513 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132895 -0.0065729344 -0.0065729344 0.0019233081 -0.0067399821 0.0058209409 0.0066889656 -0.0065729344 0 132900 -0.0065729377 -0.0065729377 0.0009294692 -0.0053630329 0.0039841673 0.0041672732 -0.0065729377 0 133000 -0.0065729436 -0.0065729436 -1.054931e-07 -9.5416031e-06 9.3075949e-06 -8.2471035e-08 -0.0065729436 0 133100 -0.0065729459 -0.0065729459 -9.680097e-08 4.0834782e-06 -3.3335416e-06 -1.0403395e-06 -0.0065729459 0 133200 -0.0065729481 -0.0065729481 -8.719294e-08 4.0033446e-06 -3.2717037e-06 -9.9321965e-07 -0.0065729481 0 133300 -0.0065729502 -0.0065729502 -7.83387e-08 3.8893647e-06 -3.1744738e-06 -9.4990701e-07 -0.0065729502 0 133400 -0.0065729521 -0.0065729521 -7.0183657e-08 3.7790373e-06 -3.080598e-06 -9.0899032e-07 -0.0065729521 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-4.0247589e-07 -8.7906726e-08 -0.0065729981 0 142700 -0.0065729983 -0.0065729983 5.250981e-09 4.9891794e-07 -3.9647691e-07 -8.6688084e-08 -0.0065729983 0 142800 -0.0065729984 -0.0065729984 5.1378529e-09 4.9152832e-07 -3.9061689e-07 -8.5497873e-08 -0.0065729984 0 142895 -0.0065729985 -0.0065729985 5.0326575e-09 4.8466566e-07 -3.8517497e-07 -8.4392717e-08 -0.0065729985 0 Loop time of 46.7671 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657293441038 -0.00657299853087 -0.00657299853221 Force two-norm initial, final = 2.98171e-05 1.15642e-06 Force max component initial, final = 1.77797e-05 2.95124e-07 Final line search alpha, max atom move = 1 2.95124e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.741 | 42.741 | 42.741 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9808 | 0.9808 | 0.9808 | 0.0 | 2.10 Output | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.09 Modify | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.24 Other | | 2.886 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142895 -0.0065709069 -0.0065709069 0.0027973595 -0.0051150005 0.0051543105 0.0083527686 -0.0065709069 0 142900 -0.0065709102 -0.0065709102 0.0013541553 -0.0043462261 0.0032810204 0.0051276716 -0.0065709102 0 143000 -0.0065709162 -0.0065709162 -6.7387829e-08 -5.3025719e-06 5.4049971e-06 -3.0458873e-07 -0.0065709162 0 143100 -0.0065709192 -0.0065709192 -5.5591773e-08 5.857155e-06 -4.537958e-06 -1.4859723e-06 -0.0065709192 0 143200 -0.006570922 -0.006570922 -4.6053545e-08 5.7203623e-06 -4.4347019e-06 -1.423821e-06 -0.006570922 0 143300 -0.0065709247 -0.0065709247 -3.7362892e-08 5.5585469e-06 -4.3045333e-06 -1.3661022e-06 -0.0065709247 0 143400 -0.0065709273 -0.0065709273 -2.9444818e-08 5.4020631e-06 -4.1789358e-06 -1.3114618e-06 -0.0065709273 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-5.9136876e-07 -1.5587127e-07 -0.0065709952 0 152700 -0.0065709954 -0.0065709954 1.0192415e-08 7.6762714e-07 -5.8314082e-07 -1.5390907e-07 -0.0065709954 0 152800 -0.0065709957 -0.0065709957 9.9676028e-09 7.5699113e-07 -5.7509816e-07 -1.5199016e-07 -0.0065709957 0 152895 -0.0065709959 -0.0065709959 9.7590046e-09 7.4710756e-07 -5.6762445e-07 -1.5020609e-07 -0.0065709959 0 Loop time of 46.6274 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657090693975 -0.00657099591309 -0.00657099591553 Force two-norm initial, final = 2.97664e-05 1.56373e-06 Force max component initial, final = 2.20366e-05 3.89509e-07 Final line search alpha, max atom move = 1 3.89509e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.115 | 42.115 | 42.115 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0741 | 1.0741 | 1.0741 | 0.0 | 2.30 Output | 0.019758 | 0.019758 | 0.019758 | 0.0 | 0.04 Modify | 0.043807 | 0.043807 | 0.043807 | 0.0 | 0.09 Other | | 3.375 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152895 -0.0065690917 -0.0065690917 0.0025725124 -0.0040946492 0.0041588529 0.0076533334 -0.0065690917 0 152900 -0.0065690941 -0.0065690941 0.0012461895 -0.0035394083 0.0025828312 0.0046951456 -0.0065690941 0 153000 -0.0065690991 -0.0065690991 2.8362165e-08 -2.504912e-06 3.0749429e-06 -4.8494447e-07 -0.0065690991 0 153100 -0.0065691019 -0.0065691019 3.7773336e-08 6.4151448e-06 -4.7547224e-06 -1.5471024e-06 -0.0065691019 0 153200 -0.0065691046 -0.0065691046 4.3169517e-08 6.2593314e-06 -4.6422802e-06 -1.4875427e-06 -0.0065691046 0 153300 -0.0065691071 -0.0065691071 4.7932672e-08 6.085095e-06 -4.5092484e-06 -1.4320486e-06 -0.0065691071 0 153400 -0.0065691095 -0.0065691095 5.2130396e-08 5.9166303e-06 -4.380856e-06 -1.3793831e-06 -0.0065691095 0 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-0.0065691817 0 162700 -0.0065691821 -0.0065691821 1.4831791e-08 9.0962535e-07 -6.6722709e-07 -1.9790288e-07 -0.0065691821 0 162800 -0.0065691824 -0.0065691824 1.4505129e-08 8.9786536e-07 -6.5866677e-07 -1.956832e-07 -0.0065691824 0 162895 -0.0065691827 -0.0065691827 1.4202286e-08 8.8693122e-07 -6.5070727e-07 -1.9361709e-07 -0.0065691827 0 Loop time of 46.7395 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656909169627 -0.00656918269053 -0.0065691826937 Force two-norm initial, final = 2.59958e-05 1.78186e-06 Force max component initial, final = 2.01946e-05 4.2634e-07 Final line search alpha, max atom move = 1 4.2634e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.409 | 42.409 | 42.409 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1654 | 1.1654 | 1.1654 | 0.0 | 2.49 Output | 0.0034344 | 0.0034344 | 0.0034344 | 0.0 | 0.01 Modify | 0.011517 | 0.011517 | 0.011517 | 0.0 | 0.02 Other | | 3.15 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162895 -0.0065676806 -0.0065676806 0.0020488249 -0.0029840263 0.0030480835 0.0060824175 -0.0065676806 0 162900 -0.006567682 -0.006567682 0.00099321323 -0.0026104063 0.0018597196 0.0037303263 -0.006567682 0 163000 -0.0065676853 -0.0065676853 1.115446e-07 -7.184322e-07 1.5011018e-06 -4.4803584e-07 -0.0065676853 0 163100 -0.0065676874 -0.0065676874 1.1647705e-07 5.7694896e-06 -4.1297636e-06 -1.2902949e-06 -0.0065676874 0 163200 -0.0065676893 -0.0065676893 1.1709016e-07 5.630047e-06 -4.0332144e-06 -1.2455621e-06 -0.0065676893 0 163300 -0.0065676912 -0.0065676912 1.1739092e-07 5.4780293e-06 -3.9220855e-06 -1.2037711e-06 -0.0065676912 0 163400 -0.0065676929 -0.0065676929 1.1742511e-07 5.3309943e-06 -3.8147405e-06 -1.1639784e-06 -0.0065676929 0 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-0.0065677557 -0.0065677557 1.7151215e-08 9.0425425e-07 -6.4668735e-07 -2.0611326e-07 -0.0065677557 0 172800 -0.0065677561 -0.0065677561 1.6783359e-08 8.9347182e-07 -6.3905961e-07 -2.0406214e-07 -0.0065677561 0 172895 -0.0065677564 -0.0065677564 1.6442325e-08 8.8343995e-07 -6.319623e-07 -2.0215067e-07 -0.0065677564 0 Loop time of 46.7676 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656768056652 -0.00656775636746 -0.00656775637078 Force two-norm initial, final = 2.01638e-05 1.82268e-06 Force max component initial, final = 1.6052e-05 4.12965e-07 Final line search alpha, max atom move = 1 4.12965e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.23 | 42.23 | 42.23 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1959 | 1.1959 | 1.1959 | 0.0 | 2.56 Output | 0.019749 | 0.019749 | 0.019749 | 0.0 | 0.04 Modify | 0.047723 | 0.047723 | 0.047723 | 0.0 | 0.10 Other | | 3.274 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172895 -0.0065667849 -0.0065667849 0.0013370027 -0.0018471266 0.0018936164 0.0039645182 -0.0065667849 0 172900 -0.0065667855 -0.0065667855 0.00064858871 -0.0016280552 0.0011424311 0.0024313903 -0.0065667855 0 173000 -0.0065667871 -0.0065667871 1.3562507e-07 1.8078528e-07 5.2663263e-07 -3.005427e-07 -0.0065667871 0 173100 -0.0065667883 -0.0065667883 1.3672691e-07 4.1932465e-06 -2.9278202e-06 -8.5524554e-07 -0.0065667883 0 173200 -0.0065667894 -0.0065667894 1.3446184e-07 4.0960402e-06 -2.862813e-06 -8.2984168e-07 -0.0065667894 0 173300 -0.0065667904 -0.0065667904 1.321401e-07 3.9913388e-06 -2.7888754e-06 -8.0604302e-07 -0.0065667904 0 173400 -0.0065667915 -0.0065667915 1.2978395e-07 3.8899839e-06 -2.7173567e-06 -7.8327532e-07 -0.0065667915 0 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1.078907e-06 -7.5635423e-07 -2.3681933e-07 -0.0065668277 0 180000 -0.006566828 -0.006566828 2.7928252e-08 1.0637501e-06 -7.4585502e-07 -2.3411028e-07 -0.006566828 0 180100 -0.0065668284 -0.0065668284 2.7295472e-08 1.0489578e-06 -7.3560806e-07 -2.3146332e-07 -0.0065668284 0 180200 -0.0065668287 -0.0065668287 2.6679024e-08 1.0345194e-06 -7.2560582e-07 -2.2887651e-07 -0.0065668287 0 180300 -0.0065668291 -0.0065668291 2.6078481e-08 1.0204244e-06 -7.15841e-07 -2.2634795e-07 -0.0065668291 0 180400 -0.0065668294 -0.0065668294 2.5493398e-08 1.0066627e-06 -7.0630661e-07 -2.2387585e-07 -0.0065668294 0 180500 -0.0065668298 -0.0065668298 2.4923365e-08 9.9322435e-07 -6.969958e-07 -2.2145845e-07 -0.0065668298 0 180600 -0.0065668301 -0.0065668301 2.4367971e-08 9.8010002e-07 -6.8790203e-07 -2.1909408e-07 -0.0065668301 0 180700 -0.0065668305 -0.0065668305 2.3826811e-08 9.6728048e-07 -6.7901891e-07 -2.1678114e-07 -0.0065668305 0 180800 -0.0065668308 -0.0065668308 2.3299508e-08 9.5475687e-07 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-1.9616381e-07 -0.0065668337 0 181800 -0.006566834 -0.006566834 1.870966e-08 8.4403786e-07 -5.9358366e-07 -1.9432522e-07 -0.006566834 0 181900 -0.0065668343 -0.0065668343 1.8311791e-08 8.3425937e-07 -5.8680136e-07 -1.9252264e-07 -0.0065668343 0 182000 -0.0065668346 -0.0065668346 1.7923834e-08 8.2469017e-07 -5.8016359e-07 -1.9075508e-07 -0.0065668346 0 182100 -0.006566835 -0.006566835 1.7545521e-08 8.1532445e-07 -5.7366631e-07 -1.8902158e-07 -0.006566835 0 182200 -0.0065668353 -0.0065668353 1.7176588e-08 8.0615657e-07 -5.6730566e-07 -1.8732115e-07 -0.0065668353 0 182300 -0.0065668356 -0.0065668356 1.6816766e-08 7.9718108e-07 -5.6107784e-07 -1.8565294e-07 -0.0065668356 0 182400 -0.0065668359 -0.0065668359 1.6465807e-08 7.8839269e-07 -5.5497923e-07 -1.8401604e-07 -0.0065668359 0 182500 -0.0065668362 -0.0065668362 1.612347e-08 7.7978629e-07 -5.4900628e-07 -1.824096e-07 -0.0065668362 0 182600 -0.0065668365 -0.0065668365 1.578952e-08 7.7135691e-07 -5.4315554e-07 -1.808328e-07 -0.0065668365 0 182700 -0.0065668368 -0.0065668368 1.5463731e-08 7.6309976e-07 -5.3742373e-07 -1.7928484e-07 -0.0065668368 0 182800 -0.0065668371 -0.0065668371 1.5145869e-08 7.5501018e-07 -5.3180762e-07 -1.7776495e-07 -0.0065668371 0 182895 -0.0065668373 -0.0065668373 1.4851046e-08 7.4747619e-07 -5.2657665e-07 -1.763464e-07 -0.0065668373 0 Loop time of 46.6658 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656678485131 -0.00656683733737 -0.00656683734029 Force two-norm initial, final = 1.30592e-05 1.71011e-06 Force max component initial, final = 1.0464e-05 3.58238e-07 Final line search alpha, max atom move = 1 3.58238e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.751 | 41.751 | 41.751 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1791 | 1.1791 | 1.1791 | 0.0 | 2.53 Output | 0.0034289 | 0.0034289 | 0.0034289 | 0.0 | 0.01 Modify | 0.094397 | 0.094397 | 0.094397 | 0.0 | 0.20 Other | | 3.638 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182895 -0.0065664576 -0.0065664576 0.00052898739 -0.00072057339 0.00073970299 0.0015678326 -0.0065664576 0 182900 -0.0065664577 -0.0065664577 0.00025677713 -0.00063633343 0.00044499202 0.00096167278 -0.0065664577 0 183000 -0.0065664583 -0.0065664583 8.3644437e-08 5.1511515e-07 -9.0506234e-08 -1.736756e-07 -0.0065664583 0 183100 -0.0065664587 -0.0065664587 8.3105607e-08 2.0790741e-06 -1.4339788e-06 -3.9577848e-07 -0.0065664587 0 183200 -0.0065664592 -0.0065664592 8.1049802e-08 2.0367517e-06 -1.4063408e-06 -3.8726152e-07 -0.0065664592 0 183300 -0.0065664596 -0.0065664596 7.9033576e-08 1.9915671e-06 -1.375224e-06 -3.7924233e-07 -0.0065664596 0 183400 -0.0065664601 -0.0065664601 7.7062408e-08 1.9477522e-06 -1.3450563e-06 -3.7150866e-07 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-0.0065664783 0 189000 -0.0065664785 -0.0065664785 1.9435776e-08 7.5379631e-07 -5.2573633e-07 -1.6975265e-07 -0.0065664785 0 189100 -0.0065664788 -0.0065664788 1.9000763e-08 7.446219e-07 -5.1944227e-07 -1.6817734e-07 -0.0065664788 0 189200 -0.0065664791 -0.0065664791 1.8577123e-08 7.3565949e-07 -5.1329306e-07 -1.6663506e-07 -0.0065664791 0 189300 -0.0065664793 -0.0065664793 1.8164539e-08 7.2690291e-07 -5.0728447e-07 -1.6512482e-07 -0.0065664793 0 189400 -0.0065664796 -0.0065664796 1.7762681e-08 7.183461e-07 -5.0141236e-07 -1.6364569e-07 -0.0065664796 0 189500 -0.0065664798 -0.0065664798 1.7371256e-08 7.0998329e-07 -4.9567277e-07 -1.6219675e-07 -0.0065664798 0 189600 -0.0065664801 -0.0065664801 1.6989954e-08 7.0180883e-07 -4.9006186e-07 -1.6077711e-07 -0.0065664801 0 189700 -0.0065664804 -0.0065664804 1.6618502e-08 6.9381728e-07 -4.8457587e-07 -1.5938591e-07 -0.0065664804 0 189800 -0.0065664806 -0.0065664806 1.6256596e-08 6.8600339e-07 -4.7921125e-07 -1.5802235e-07 -0.0065664806 0 189900 -0.0065664809 -0.0065664809 1.5903978e-08 6.7836202e-07 -4.7396446e-07 -1.5668562e-07 -0.0065664809 0 190000 -0.0065664811 -0.0065664811 1.5560387e-08 6.7088828e-07 -4.6883216e-07 -1.5537495e-07 -0.0065664811 0 190100 -0.0065664814 -0.0065664814 1.5225557e-08 6.6357737e-07 -4.6381109e-07 -1.5408961e-07 -0.0065664814 0 190200 -0.0065664816 -0.0065664816 1.4899235e-08 6.5642464e-07 -4.5889806e-07 -1.5282888e-07 -0.0065664816 0 190300 -0.0065664819 -0.0065664819 1.4581204e-08 6.4942569e-07 -4.5409002e-07 -1.5159206e-07 -0.0065664819 0 190400 -0.0065664821 -0.0065664821 1.4271195e-08 6.4257611e-07 -4.4938403e-07 -1.503785e-07 -0.0065664821 0 190500 -0.0065664824 -0.0065664824 1.3968994e-08 6.3587173e-07 -4.447772e-07 -1.4918755e-07 -0.0065664824 0 190600 -0.0065664826 -0.0065664826 1.3674388e-08 6.293085e-07 -4.4026676e-07 -1.4801857e-07 -0.0065664826 0 190700 -0.0065664828 -0.0065664828 1.3387145e-08 6.2288247e-07 -4.3585004e-07 -1.46871e-07 -0.0065664828 0 190800 -0.0065664831 -0.0065664831 1.310707e-08 6.1658983e-07 -4.3152441e-07 -1.4574421e-07 -0.0065664831 0 190900 -0.0065664833 -0.0065664833 1.2833959e-08 6.104269e-07 -4.2728737e-07 -1.4463766e-07 -0.0065664833 0 191000 -0.0065664836 -0.0065664836 1.2567605e-08 6.0439009e-07 -4.2313648e-07 -1.435508e-07 -0.0065664836 0 191100 -0.0065664838 -0.0065664838 1.2307834e-08 5.9847596e-07 -4.1906935e-07 -1.424831e-07 -0.0065664838 0 191200 -0.006566484 -0.006566484 1.2054443e-08 5.9268112e-07 -4.1508372e-07 -1.4143407e-07 -0.006566484 0 191300 -0.0065664843 -0.0065664843 1.1807266e-08 5.8700236e-07 -4.1117736e-07 -1.404032e-07 -0.0065664843 0 191400 -0.0065664845 -0.0065664845 1.1566128e-08 5.8143651e-07 -4.0734812e-07 -1.3939001e-07 -0.0065664845 0 191500 -0.0065664847 -0.0065664847 1.133085e-08 5.7598052e-07 -4.0359392e-07 -1.3839405e-07 -0.0065664847 0 191600 -0.006566485 -0.006566485 1.1101281e-08 5.7063145e-07 -3.9991275e-07 -1.3741485e-07 -0.006566485 0 191700 -0.0065664852 -0.0065664852 1.0877252e-08 5.6538642e-07 -3.9630265e-07 -1.3645201e-07 -0.0065664852 0 191800 -0.0065664854 -0.0065664854 1.0658617e-08 5.6024265e-07 -3.9276172e-07 -1.3550508e-07 -0.0065664854 0 191900 -0.0065664857 -0.0065664857 1.0445212e-08 5.5519745e-07 -3.8928813e-07 -1.3457369e-07 -0.0065664857 0 192000 -0.0065664859 -0.0065664859 1.0236907e-08 5.5024823e-07 -3.8588009e-07 -1.3365741e-07 -0.0065664859 0 192100 -0.0065664861 -0.0065664861 1.0033551e-08 5.4539244e-07 -3.825359e-07 -1.3275589e-07 -0.0065664861 0 192200 -0.0065664863 -0.0065664863 9.8350143e-09 5.4062765e-07 -3.7925386e-07 -1.3186874e-07 -0.0065664863 0 192300 -0.0065664866 -0.0065664866 9.6411584e-09 5.3595146e-07 -3.7603237e-07 -1.3099562e-07 -0.0065664866 0 192400 -0.0065664868 -0.0065664868 9.4518646e-09 5.3136159e-07 -3.7286985e-07 -1.3013615e-07 -0.0065664868 0 192500 -0.006566487 -0.006566487 9.2669923e-09 5.2685578e-07 -3.6976477e-07 -1.2929003e-07 -0.006566487 0 192600 -0.0065664872 -0.0065664872 9.0864323e-09 5.2243188e-07 -3.6671566e-07 -1.2845693e-07 -0.0065664872 0 192700 -0.0065664875 -0.0065664875 8.910063e-09 5.1808778e-07 -3.6372108e-07 -1.2763652e-07 -0.0065664875 0 192800 -0.0065664877 -0.0065664877 8.7377736e-09 5.1382145e-07 -3.6077964e-07 -1.268285e-07 -0.0065664877 0 192895 -0.0065664879 -0.0065664879 8.5777669e-09 5.0983866e-07 -3.5803327e-07 -1.2607209e-07 -0.0065664879 0 Loop time of 46.6694 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656645758822 -0.00656648787895 -0.00656648788114 Force two-norm initial, final = 5.42523e-06 1.47838e-06 Force max component initial, final = 4.1385e-06 2.86928e-07 Final line search alpha, max atom move = 1 2.86928e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.813 | 41.813 | 41.813 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.111 | 1.111 | 1.111 | 0.0 | 2.38 Output | 0.0034456 | 0.0034456 | 0.0034456 | 0.0 | 0.01 Modify | 0.05184 | 0.05184 | 0.05184 | 0.0 | 0.11 Other | | 3.69 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192895 -0.0065665046 -0.0065665046 7.5370522e-06 0.00078628057 -0.00038898159 -0.00037468783 -0.0065665046 0 192900 -0.0065665047 -0.0065665047 3.7740238e-06 0.0005702842 -0.00030496239 -0.00025399973 -0.0065665047 0 193000 -0.0065665049 -0.0065665049 -2.8457964e-08 1.2017196e-06 -1.1976489e-06 -8.9444578e-08 -0.0065665049 0 193100 -0.0065665051 -0.0065665051 -2.9104645e-08 -6.0199731e-08 2.6114431e-08 -5.3228636e-08 -0.0065665051 0 193200 -0.0065665053 -0.0065665053 -2.8078404e-08 -5.0953798e-08 2.1317505e-08 -5.4598918e-08 -0.0065665053 0 193300 -0.0065665056 -0.0065665056 -2.7085613e-08 -3.8602563e-08 1.3038452e-08 -5.5692728e-08 -0.0065665056 0 193400 -0.0065665058 -0.0065665058 -2.6129962e-08 -2.6705153e-08 5.0594443e-09 -5.6744176e-08 -0.0065665058 0 193500 -0.006566506 -0.006566506 -2.5209973e-08 -1.5255648e-08 -2.6191067e-09 -5.7755164e-08 -0.006566506 0 193600 -0.0065665062 -0.0065665062 -2.4324206e-08 -4.238193e-09 -1.0007713e-08 -5.872671e-08 -0.0065665062 0 193700 -0.0065665064 -0.0065665064 -2.3471298e-08 6.3625328e-09 -1.7116583e-08 -5.9659843e-08 -0.0065665064 0 193800 -0.0065665066 -0.0065665066 -2.2649939e-08 1.656132e-08 -2.3955553e-08 -6.0555583e-08 -0.0065665066 0 193900 -0.0065665068 -0.0065665068 -2.185887e-08 2.6372417e-08 -3.0534109e-08 -6.1414919e-08 -0.0065665068 0 194000 -0.006566507 -0.006566507 -2.1096912e-08 3.5809546e-08 -3.6861411e-08 -6.2238873e-08 -0.006566507 0 194100 -0.0065665072 -0.0065665072 -2.0362904e-08 4.4885986e-08 -4.2946301e-08 -6.3028397e-08 -0.0065665072 0 194200 -0.0065665074 -0.0065665074 -1.9655752e-08 5.3614541e-08 -4.8797315e-08 -6.378448e-08 -0.0065665074 0 194300 -0.0065665076 -0.0065665076 -1.8974419e-08 6.2007513e-08 -5.4422695e-08 -6.4508075e-08 -0.0065665076 0 194400 -0.0065665078 -0.0065665078 -1.8317896e-08 7.0076814e-08 -5.9830379e-08 -6.5200121e-08 -0.0065665078 0 194500 -0.006566508 -0.006566508 -1.7685223e-08 7.7833913e-08 -6.5028036e-08 -6.5861546e-08 -0.006566508 0 194600 -0.0065665082 -0.0065665082 -1.7075483e-08 8.528988e-08 -7.0023079e-08 -6.6493251e-08 -0.0065665082 0 194700 -0.0065665084 -0.0065665084 -1.64878e-08 9.2455387e-08 -7.4822656e-08 -6.7096129e-08 -0.0065665084 0 194800 -0.0065665086 -0.0065665086 -1.5921321e-08 9.9340736e-08 -7.943363e-08 -6.7671069e-08 -0.0065665086 0 194900 -0.0065665088 -0.0065665088 -1.5375236e-08 1.0595587e-07 -8.3862696e-08 -6.8218884e-08 -0.0065665088 0 195000 -0.006566509 -0.006566509 -1.4848789e-08 1.1231033e-07 -8.8116238e-08 -6.8740458e-08 -0.006566509 0 195100 -0.0065665092 -0.0065665092 -1.4341208e-08 1.184134e-07 -9.2200457e-08 -6.923657e-08 -0.0065665092 0 195200 -0.0065665093 -0.0065665093 -1.3851807e-08 1.2427398e-07 -9.6121354e-08 -6.9708045e-08 -0.0065665093 0 195300 -0.0065665095 -0.0065665095 -1.3379891e-08 1.2990067e-07 -9.9884685e-08 -7.0155653e-08 -0.0065665095 0 195400 -0.0065665097 -0.0065665097 -1.2924803e-08 1.3530176e-07 -1.03496e-07 -7.0580159e-08 -0.0065665097 0 195500 -0.0065665099 -0.0065665099 -1.248592e-08 1.4048525e-07 -1.0696071e-07 -7.0982298e-08 -0.0065665099 0 195600 -0.0065665101 -0.0065665101 -1.2062627e-08 1.4545887e-07 -1.1028396e-07 -7.1362791e-08 -0.0065665101 0 195700 -0.0065665103 -0.0065665103 -1.165436e-08 1.5023006e-07 -1.1347078e-07 -7.1722358e-08 -0.0065665103 0 195800 -0.0065665105 -0.0065665105 -1.1260561e-08 1.5480599e-07 -1.16526e-07 -7.2061678e-08 -0.0065665105 0 195900 -0.0065665107 -0.0065665107 -1.0880681e-08 1.5919362e-07 -1.1945424e-07 -7.2381419e-08 -0.0065665107 0 196000 -0.0065665108 -0.0065665108 -1.0514236e-08 1.6339959e-07 -1.2226005e-07 -7.268225e-08 -0.0065665108 0 196100 -0.006566511 -0.006566511 -1.0160694e-08 1.674304e-07 -1.2494773e-07 -7.2964756e-08 -0.006566511 0 196200 -0.0065665112 -0.0065665112 -9.8196024e-09 1.7129225e-07 -1.2752147e-07 -7.322959e-08 -0.0065665112 0 196300 -0.0065665114 -0.0065665114 -9.4905208e-09 1.7499113e-07 -1.2998534e-07 -7.3477357e-08 -0.0065665114 0 196400 -0.0065665116 -0.0065665116 -9.1729871e-09 1.7853285e-07 -1.323432e-07 -7.3708612e-08 -0.0065665116 0 196500 -0.0065665117 -0.0065665117 -8.8665965e-09 1.8192298e-07 -1.3459883e-07 -7.3923933e-08 -0.0065665117 0 196600 -0.0065665119 -0.0065665119 -8.5709386e-09 1.8516692e-07 -1.3675587e-07 -7.412386e-08 -0.0065665119 0 196700 -0.0065665121 -0.0065665121 -8.2856244e-09 1.8826986e-07 -1.388178e-07 -7.4308935e-08 -0.0065665121 0 196800 -0.0065665123 -0.0065665123 -8.0102854e-09 1.9123684e-07 -1.4078802e-07 -7.4479673e-08 -0.0065665123 0 196900 -0.0065665125 -0.0065665125 -7.7445583e-09 1.9407267e-07 -1.4266979e-07 -7.4636561e-08 -0.0065665125 0 197000 -0.0065665126 -0.0065665126 -7.4880994e-09 1.9678205e-07 -1.4446625e-07 -7.47801e-08 -0.0065665126 0 197100 -0.0065665128 -0.0065665128 -7.2405821e-09 1.9936946e-07 -1.4618045e-07 -7.4910764e-08 -0.0065665128 0 197200 -0.006566513 -0.006566513 -7.0016781e-09 2.0183926e-07 -1.478153e-07 -7.5028989e-08 -0.006566513 0 197300 -0.0065665132 -0.0065665132 -6.771079e-09 2.0419565e-07 -1.4937365e-07 -7.5135236e-08 -0.0065665132 0 197400 -0.0065665133 -0.0065665133 -6.548491e-09 2.0644267e-07 -1.5085822e-07 -7.5229926e-08 -0.0065665133 0 197500 -0.0065665135 -0.0065665135 -6.3336372e-09 2.0858422e-07 -1.5227166e-07 -7.5313474e-08 -0.0065665135 0 197600 -0.0065665137 -0.0065665137 -6.1262298e-09 2.1062409e-07 -1.5361649e-07 -7.5386288e-08 -0.0065665137 0 197700 -0.0065665139 -0.0065665139 -5.9260132e-09 2.1256588e-07 -1.5489517e-07 -7.5448747e-08 -0.0065665139 0 197800 -0.006566514 -0.006566514 -5.732737e-09 2.1441312e-07 -1.5611009e-07 -7.5501242e-08 -0.006566514 0 197900 -0.0065665142 -0.0065665142 -5.5461486e-09 2.1616919e-07 -1.5726351e-07 -7.5544134e-08 -0.0065665142 0 198000 -0.0065665144 -0.0065665144 -5.366015e-09 2.1783737e-07 -1.5835764e-07 -7.5577774e-08 -0.0065665144 0 198100 -0.0065665145 -0.0065665145 -5.1921061e-09 2.194208e-07 -1.5939461e-07 -7.5602511e-08 -0.0065665145 0 198200 -0.0065665147 -0.0065665147 -5.0242082e-09 2.2092252e-07 -1.6037648e-07 -7.5618666e-08 -0.0065665147 0 198300 -0.0065665149 -0.0065665149 -4.8621094e-09 2.2234547e-07 -1.6130523e-07 -7.5626564e-08 -0.0065665149 0 198400 -0.0065665151 -0.0065665151 -4.7055987e-09 2.2369249e-07 -1.6218277e-07 -7.5626516e-08 -0.0065665151 0 198500 -0.0065665152 -0.0065665152 -4.5544996e-09 2.2496626e-07 -1.6301094e-07 -7.5618825e-08 -0.0065665152 0 198600 -0.0065665154 -0.0065665154 -4.4085968e-09 2.2616952e-07 -1.6379153e-07 -7.5603777e-08 -0.0065665154 0 198700 -0.0065665156 -0.0065665156 -4.2677355e-09 2.273047e-07 -1.6452625e-07 -7.5581655e-08 -0.0065665156 0 198800 -0.0065665157 -0.0065665157 -4.1317295e-09 2.2837433e-07 -1.6521678e-07 -7.5552736e-08 -0.0065665157 0 198900 -0.0065665159 -0.0065665159 -4.0004099e-09 2.2938076e-07 -1.6586471e-07 -7.551728e-08 -0.0065665159 0 199000 -0.0065665161 -0.0065665161 -3.8736057e-09 2.3032628e-07 -1.6647157e-07 -7.547553e-08 -0.0065665161 0 199100 -0.0065665162 -0.0065665162 -3.7511682e-09 2.3121309e-07 -1.6703887e-07 -7.5427729e-08 -0.0065665162 0 199200 -0.0065665164 -0.0065665164 -3.6329544e-09 2.3204332e-07 -1.6756805e-07 -7.5374137e-08 -0.0065665164 0 199300 -0.0065665165 -0.0065665165 -3.5188075e-09 2.3281904e-07 -1.6806049e-07 -7.5314968e-08 -0.0065665165 0 199400 -0.0065665167 -0.0065665167 -3.4085803e-09 2.3354222e-07 -1.6851752e-07 -7.5250435e-08 -0.0065665167 0 199500 -0.0065665169 -0.0065665169 -3.3021575e-09 2.3421477e-07 -1.6894047e-07 -7.5180775e-08 -0.0065665169 0 199600 -0.006566517 -0.006566517 -3.1994017e-09 2.3483854e-07 -1.6933056e-07 -7.5106187e-08 -0.006566517 0 199700 -0.0065665172 -0.0065665172 -3.1001701e-09 2.3541534e-07 -1.69689e-07 -7.502685e-08 -0.0065665172 0 199800 -0.0065665174 -0.0065665174 -3.0043709e-09 2.3594684e-07 -1.7001696e-07 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-0.0065665217 -0.0065665217 -1.3277239e-09 2.3785466e-07 -1.7047814e-07 -7.1359683e-08 -0.0065665217 0 202700 -0.0065665218 -0.0065665218 -1.2933614e-09 2.3760719e-07 -1.7028305e-07 -7.1204228e-08 -0.0065665218 0 202800 -0.006566522 -0.006566522 -1.2602089e-09 2.3734566e-07 -1.7007855e-07 -7.1047736e-08 -0.006566522 0 202895 -0.0065665221 -0.0065665221 -1.2298084e-09 2.370847e-07 -1.6987595e-07 -7.089817e-08 -0.0065665221 0 Loop time of 46.8523 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656650463325 -0.00656652209584 -0.0065665220973 Force two-norm initial, final = 2.91747e-06 1.20924e-06 Force max component initial, final = 2.07556e-06 2.25198e-07 Final line search alpha, max atom move = 1 2.25198e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.204 | 42.204 | 42.204 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0119 | 1.0119 | 1.0119 | 0.0 | 2.16 Output | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.05 Modify | 0.088513 | 0.088513 | 0.088513 | 0.0 | 0.19 Other | | 3.524 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202895 -0.0065673387 -0.0065673387 -0.0011223594 0.0014033591 -0.0014775051 -0.0032929323 -0.0065673387 0 202900 -0.0065673391 -0.0065673391 -0.00054535948 0.0012595058 -0.00087530217 -0.0020202821 -0.0065673391 0 203000 -0.0065673399 -0.0065673399 -1.9639665e-07 9.4902981e-07 -1.1601363e-06 -3.7808345e-07 -0.0065673399 0 203100 -0.0065673403 -0.0065673403 -1.9319351e-07 -2.1874102e-06 1.4690171e-06 1.3881261e-07 -0.0065673403 0 203200 -0.0065673407 -0.0065673407 -1.8668445e-07 -2.1293648e-06 1.4333507e-06 1.3596078e-07 -0.0065673407 0 203300 -0.006567341 -0.006567341 -1.8043084e-07 -2.0649392e-06 1.3903134e-06 1.3333327e-07 -0.006567341 0 203400 -0.0065673414 -0.0065673414 -1.744319e-07 -2.0024923e-06 1.3485542e-06 1.3064244e-07 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-1.2514179e-08 -0.0065673542 0 212700 -0.0065673543 -0.0065673543 -1.6789646e-08 -9.9517875e-08 6.2067363e-08 -1.2918426e-08 -0.0065673543 0 212800 -0.0065673544 -0.0065673544 -1.6483031e-08 -9.5418208e-08 5.9280831e-08 -1.3311715e-08 -0.0065673544 0 212895 -0.0065673544 -0.0065673544 -1.6198733e-08 -9.1620464e-08 5.6699734e-08 -1.3675468e-08 -0.0065673544 0 Loop time of 46.8659 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656733874424 -0.00656735442863 -0.00656735442946 Force two-norm initial, final = 1.04372e-05 9.10649e-07 Force max component initial, final = 8.69241e-06 1.72472e-07 Final line search alpha, max atom move = 1 1.72472e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.129 | 42.129 | 42.129 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1787 | 1.1787 | 1.1787 | 0.0 | 2.52 Output | 0.0033715 | 0.0033715 | 0.0033715 | 0.0 | 0.01 Modify | 0.05276 | 0.05276 | 0.05276 | 0.0 | 0.11 Other | | 3.502 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212895 -0.0065686692 -0.0065686692 -0.0018062144 0.0024272088 -0.0025184672 -0.0053273847 -0.0065686692 0 212900 -0.0065686702 -0.0065686702 -0.00087792489 0.0021535066 -0.0015153369 -0.0032719445 -0.0065686702 0 213000 -0.0065686721 -0.0065686721 -3.6161123e-07 1.716997e-06 -2.0526918e-06 -7.4913892e-07 -0.0065686721 0 213100 -0.0065686731 -0.0065686731 -3.5484361e-07 -3.7016778e-06 2.5219043e-06 1.1524273e-07 -0.0065686731 0 213200 -0.0065686741 -0.0065686741 -3.4234291e-07 -3.6148723e-06 2.4692596e-06 1.1858398e-07 -0.0065686741 0 213300 -0.006568675 -0.006568675 -3.3037568e-07 -3.5164799e-06 2.4035291e-06 1.218238e-07 -0.006568675 0 213400 -0.0065686758 -0.0065686758 -3.1893372e-07 -3.4209716e-06 2.3396127e-06 1.2455776e-07 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2.6874781e-07 2.313981e-08 -0.0065686968 0 222700 -0.0065686969 -0.0065686969 -3.2555667e-08 -3.8367762e-07 2.6349201e-07 2.2518607e-08 -0.0065686969 0 222800 -0.006568697 -0.006568697 -3.2003057e-08 -3.7627769e-07 2.5835757e-07 2.191095e-08 -0.006568697 0 222895 -0.006568697 -0.006568697 -3.1490094e-08 -3.6940546e-07 2.5358925e-07 2.1345935e-08 -0.006568697 0 Loop time of 46.7865 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656866916295 -0.00656869702443 -0.00656869702508 Force two-norm initial, final = 1.71476e-05 8.05802e-07 Force max component initial, final = 1.40618e-05 1.36448e-07 Final line search alpha, max atom move = 1 1.36448e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.099 | 42.099 | 42.099 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2041 | 1.2041 | 1.2041 | 0.0 | 2.57 Output | 0.020427 | 0.020427 | 0.020427 | 0.0 | 0.04 Modify | 0.093164 | 0.093164 | 0.093164 | 0.0 | 0.20 Other | | 3.37 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222895 -0.0065703979 -0.0065703979 -0.0023263804 0.0034062915 -0.0035004757 -0.0068849569 -0.0065703979 0 222900 -0.0065703998 -0.0065703998 -0.0011309893 0.0029849085 -0.0021452503 -0.0042326262 -0.0065703998 0 223000 -0.0065704032 -0.0065704032 -4.8576122e-07 3.1827482e-06 -3.3981404e-06 -1.2418915e-06 -0.0065704032 0 223100 -0.006570405 -0.006570405 -4.7617323e-07 -4.4392571e-06 3.0888539e-06 -7.8116434e-08 -0.006570405 0 223200 -0.0065704067 -0.0065704067 -4.5878128e-07 -4.3445267e-06 3.0323301e-06 -6.4147218e-08 -0.0065704067 0 223300 -0.0065704083 -0.0065704083 -4.4217251e-07 -4.2325855e-06 2.956908e-06 -5.0839973e-08 -0.0065704083 0 223400 -0.0065704099 -0.0065704099 -4.263304e-07 -4.1238136e-06 2.8834351e-06 -3.8612756e-08 -0.0065704099 0 223500 -0.0065704114 -0.0065704114 -4.1121386e-07 -4.0181729e-06 2.8119237e-06 -2.7392331e-08 -0.0065704114 0 223600 -0.0065704128 -0.0065704128 -3.9678419e-07 -3.9155698e-06 2.7423246e-06 -1.7107344e-08 -0.0065704128 0 223700 -0.0065704141 -0.0065704141 -3.8300492e-07 -3.8159131e-06 2.6745896e-06 -7.6912331e-09 -0.0065704141 0 223800 -0.0065704154 -0.0065704154 -3.6984172e-07 -3.7191143e-06 2.6086711e-06 9.1800941e-10 -0.0065704154 0 223900 -0.0065704166 -0.0065704166 -3.572623e-07 -3.6250878e-06 2.5445227e-06 8.778169e-09 -0.0065704166 0 224000 -0.0065704177 -0.0065704177 -3.4523621e-07 -3.5337504e-06 2.4820986e-06 1.5943133e-08 -0.0065704177 0 224100 -0.0065704188 -0.0065704188 -3.3373479e-07 -3.4450215e-06 2.4213541e-06 2.2463073e-08 -0.0065704188 0 224200 -0.0065704199 -0.0065704199 -3.22731e-07 -3.358823e-06 2.3622453e-06 2.8384785e-08 -0.0065704199 0 224300 -0.0065704209 -0.0065704209 -3.1219938e-07 -3.2750792e-06 2.3047292e-06 3.3751811e-08 -0.0065704209 0 224400 -0.0065704219 -0.0065704219 -3.0211592e-07 -3.1937164e-06 2.2487638e-06 3.860477e-08 -0.0065704219 0 224500 -0.0065704228 -0.0065704228 -2.9245795e-07 -3.1146634e-06 2.1943081e-06 4.2981467e-08 -0.0065704228 0 224600 -0.0065704237 -0.0065704237 -2.8320414e-07 -3.0378511e-06 2.1413216e-06 4.6917101e-08 -0.0065704237 0 224700 -0.0065704245 -0.0065704245 -2.743343e-07 -2.9632126e-06 2.0897652e-06 5.0444498e-08 -0.0065704245 0 224800 -0.0065704253 -0.0065704253 -2.658294e-07 -2.8906828e-06 2.0396004e-06 5.359418e-08 -0.0065704253 0 224900 -0.0065704261 -0.0065704261 -2.5767149e-07 -2.8201987e-06 1.9907896e-06 5.6394595e-08 -0.0065704261 0 225000 -0.0065704269 -0.0065704269 -2.498436e-07 -2.7516992e-06 1.9432962e-06 5.8872195e-08 -0.0065704269 0 225100 -0.0065704276 -0.0065704276 -2.4232969e-07 -2.6851251e-06 1.8970844e-06 6.1051637e-08 -0.0065704276 0 225200 -0.0065704283 -0.0065704283 -2.3511462e-07 -2.6204189e-06 1.8521192e-06 6.2955826e-08 -0.0065704283 0 225300 -0.0065704289 -0.0065704289 -2.2818408e-07 -2.557525e-06 1.8083667e-06 6.4606109e-08 -0.0065704289 0 225400 -0.0065704296 -0.0065704296 -2.2152453e-07 -2.4963894e-06 1.7657934e-06 6.6022341e-08 -0.0065704296 0 225500 -0.0065704302 -0.0065704302 -2.1512316e-07 -2.4369596e-06 1.7243671e-06 6.7222975e-08 -0.0065704302 0 225600 -0.0065704308 -0.0065704308 -2.0896787e-07 -2.3791849e-06 1.6840561e-06 6.8225171e-08 -0.0065704308 0 225700 -0.0065704313 -0.0065704313 -2.0304718e-07 -2.3230161e-06 1.6448296e-06 6.9044904e-08 -0.0065704313 0 225800 -0.0065704319 -0.0065704319 -1.9735026e-07 -2.2684054e-06 1.6066576e-06 6.9697002e-08 -0.0065704319 0 225900 -0.0065704324 -0.0065704324 -1.9186682e-07 -2.2153066e-06 1.5695109e-06 7.0195271e-08 -0.0065704324 0 226000 -0.0065704329 -0.0065704329 -1.8658714e-07 -2.1636748e-06 1.5333608e-06 7.0552507e-08 -0.0065704329 0 226100 -0.0065704334 -0.0065704334 -1.81502e-07 -2.1134664e-06 1.4981798e-06 7.0780614e-08 -0.0065704334 0 226200 -0.0065704339 -0.0065704339 -1.7660264e-07 -2.0646393e-06 1.4639407e-06 7.0890653e-08 -0.0065704339 0 226300 -0.0065704343 -0.0065704343 -1.718808e-07 -2.0171526e-06 1.4306173e-06 7.0892861e-08 -0.0065704343 0 226400 -0.0065704347 -0.0065704347 -1.673286e-07 -1.9709666e-06 1.398184e-06 7.079679e-08 -0.0065704347 0 226500 -0.0065704352 -0.0065704352 -1.6293859e-07 -1.9260429e-06 1.3666159e-06 7.0611254e-08 -0.0065704352 0 226600 -0.0065704356 -0.0065704356 -1.5870371e-07 -1.8823442e-06 1.3358886e-06 7.0344449e-08 -0.0065704356 0 226700 -0.006570436 -0.006570436 -1.5461721e-07 -1.8398342e-06 1.3059786e-06 7.0003974e-08 -0.006570436 0 226800 -0.0065704364 -0.0065704364 -1.5067275e-07 -1.7984781e-06 1.276863e-06 6.9596867e-08 -0.0065704364 0 226900 -0.0065704367 -0.0065704367 -1.4686423e-07 -1.7582418e-06 1.2485194e-06 6.9129638e-08 -0.0065704367 0 227000 -0.0065704371 -0.0065704371 -1.4318593e-07 -1.7190923e-06 1.2209262e-06 6.8608342e-08 -0.0065704371 0 227100 -0.0065704374 -0.0065704374 -1.3963236e-07 -1.6809977e-06 1.1940621e-06 6.8038565e-08 -0.0065704374 0 227200 -0.0065704378 -0.0065704378 -1.3619831e-07 -1.6439271e-06 1.1679067e-06 6.7425459e-08 -0.0065704378 0 227300 -0.0065704381 -0.0065704381 -1.3287884e-07 -1.6078503e-06 1.1424399e-06 6.6773825e-08 -0.0065704381 0 227400 -0.0065704384 -0.0065704384 -1.2966923e-07 -1.5727383e-06 1.1176425e-06 6.6088065e-08 -0.0065704384 0 227500 -0.0065704387 -0.0065704387 -1.2656501e-07 -1.5385628e-06 1.0934955e-06 6.5372255e-08 -0.0065704387 0 227600 -0.006570439 -0.006570439 -1.235619e-07 -1.5052964e-06 1.0699806e-06 6.4630176e-08 -0.006570439 0 227700 -0.0065704393 -0.0065704393 -1.2065584e-07 -1.4729127e-06 1.0470799e-06 6.3865269e-08 -0.0065704393 0 227800 -0.0065704396 -0.0065704396 -1.1784296e-07 -1.4413858e-06 1.0247762e-06 6.3080767e-08 -0.0065704396 0 227900 -0.0065704399 -0.0065704399 -1.1511957e-07 -1.4106908e-06 1.0030525e-06 6.2279589e-08 -0.0065704399 0 228000 -0.0065704402 -0.0065704402 -1.1248215e-07 -1.3808035e-06 9.8189264e-07 6.1464447e-08 -0.0065704402 0 228100 -0.0065704404 -0.0065704404 -1.0992733e-07 -1.3517005e-06 9.612806e-07 6.0637862e-08 -0.0065704404 0 228200 -0.0065704407 -0.0065704407 -1.0745194e-07 -1.3233589e-06 9.4120098e-07 5.980207e-08 -0.0065704407 0 228300 -0.0065704409 -0.0065704409 -1.050529e-07 -1.2957567e-06 9.2163878e-07 5.8959202e-08 -0.0065704409 0 228400 -0.0065704412 -0.0065704412 -1.0272732e-07 -1.2688725e-06 9.025794e-07 5.8111178e-08 -0.0065704412 0 228500 -0.0065704414 -0.0065704414 -1.0047238e-07 -1.2426856e-06 8.8400872e-07 5.7259753e-08 -0.0065704414 0 228600 -0.0065704416 -0.0065704416 -9.8285442e-08 -1.2171758e-06 8.6591297e-07 5.6406534e-08 -0.0065704416 0 228700 -0.0065704418 -0.0065704418 -9.6163969e-08 -1.1923237e-06 8.4827881e-07 5.5552977e-08 -0.0065704418 0 228800 -0.0065704421 -0.0065704421 -9.4105521e-08 -1.1681103e-06 8.3109325e-07 5.4700443e-08 -0.0065704421 0 228900 -0.0065704423 -0.0065704423 -9.2107785e-08 -1.1445172e-06 8.143437e-07 5.3850121e-08 -0.0065704423 0 229000 -0.0065704425 -0.0065704425 -9.0168537e-08 -1.1215267e-06 7.9801793e-07 5.3003132e-08 -0.0065704425 0 229100 -0.0065704427 -0.0065704427 -8.8285655e-08 -1.0991215e-06 7.8210404e-07 5.2160454e-08 -0.0065704427 0 229200 -0.0065704429 -0.0065704429 -8.6457102e-08 -1.0772848e-06 7.6659051e-07 5.132301e-08 -0.0065704429 0 229300 -0.0065704431 -0.0065704431 -8.4680939e-08 -1.0560005e-06 7.5146612e-07 5.0491594e-08 -0.0065704431 0 229400 -0.0065704433 -0.0065704433 -8.2955298e-08 -1.0352528e-06 7.3671999e-07 4.9666948e-08 -0.0065704433 0 229500 -0.0065704434 -0.0065704434 -8.1278395e-08 -1.0150265e-06 7.2234156e-07 4.8849725e-08 -0.0065704434 0 229600 -0.0065704436 -0.0065704436 -7.9648514e-08 -9.9530662e-07 7.0832057e-07 4.8040516e-08 -0.0065704436 0 229700 -0.0065704438 -0.0065704438 -7.8064031e-08 -9.7607893e-07 6.9464703e-07 4.7239808e-08 -0.0065704438 0 229800 -0.006570444 -0.006570444 -7.6523374e-08 -9.573295e-07 6.8131131e-07 4.6448067e-08 -0.006570444 0 229900 -0.0065704441 -0.0065704441 -7.5025022e-08 -9.3904476e-07 6.6830398e-07 4.5665717e-08 -0.0065704441 0 230000 -0.0065704443 -0.0065704443 -7.3567538e-08 -9.2121164e-07 6.5561593e-07 4.4893092e-08 -0.0065704443 0 230100 -0.0065704445 -0.0065704445 -7.2149529e-08 -9.0381741e-07 6.4323832e-07 4.4130503e-08 -0.0065704445 0 230200 -0.0065704446 -0.0065704446 -7.0769682e-08 -8.8684976e-07 6.3116253e-07 4.3378187e-08 -0.0065704446 0 230300 -0.0065704448 -0.0065704448 -6.9426705e-08 -8.7029671e-07 6.1938022e-07 4.2636381e-08 -0.0065704448 0 230400 -0.0065704449 -0.0065704449 -6.8119369e-08 -8.5414666e-07 6.0788329e-07 4.1905265e-08 -0.0065704449 0 230500 -0.0065704451 -0.0065704451 -6.6846515e-08 -8.3838835e-07 5.9666384e-07 4.1184964e-08 -0.0065704451 0 230600 -0.0065704452 -0.0065704452 -6.560699e-08 -8.2301085e-07 5.8571426e-07 4.0475623e-08 -0.0065704452 0 230700 -0.0065704454 -0.0065704454 -6.4399718e-08 -8.080036e-07 5.7502712e-07 3.9777322e-08 -0.0065704454 0 230800 -0.0065704455 -0.0065704455 -6.3223641e-08 -7.9335627e-07 5.6459523e-07 3.9090113e-08 -0.0065704455 0 230900 -0.0065704457 -0.0065704457 -6.2077779e-08 -7.7905892e-07 5.5441156e-07 3.8414026e-08 -0.0065704457 0 231000 -0.0065704458 -0.0065704458 -6.0961125e-08 -7.6510185e-07 5.4446936e-07 3.7749115e-08 -0.0065704458 0 231100 -0.0065704459 -0.0065704459 -5.9872792e-08 -7.5147571e-07 5.34762e-07 3.7095332e-08 -0.0065704459 0 231200 -0.0065704461 -0.0065704461 -5.8811847e-08 -7.3817134e-07 5.2528311e-07 3.645269e-08 -0.0065704461 0 231300 -0.0065704462 -0.0065704462 -5.7777459e-08 -7.2517993e-07 5.1602644e-07 3.5821118e-08 -0.0065704462 0 231400 -0.0065704463 -0.0065704463 -5.676877e-08 -7.1249288e-07 5.0698599e-07 3.5200585e-08 -0.0065704463 0 231500 -0.0065704464 -0.0065704464 -5.5785e-08 -7.0010188e-07 4.9815586e-07 3.459102e-08 -0.0065704464 0 231600 -0.0065704466 -0.0065704466 -5.4825383e-08 -6.8799887e-07 4.8953039e-07 3.3992329e-08 -0.0065704466 0 231700 -0.0065704467 -0.0065704467 -5.3889163e-08 -6.7617597e-07 4.8110404e-07 3.3404445e-08 -0.0065704467 0 231800 -0.0065704468 -0.0065704468 -5.2975636e-08 -6.6462561e-07 4.7287144e-07 3.2827259e-08 -0.0065704468 0 231900 -0.0065704469 -0.0065704469 -5.2084104e-08 -6.5334037e-07 4.6482739e-07 3.2260664e-08 -0.0065704469 0 232000 -0.006570447 -0.006570447 -5.1213912e-08 -6.4231309e-07 4.5696683e-07 3.1704527e-08 -0.006570447 0 232100 -0.0065704471 -0.0065704471 -5.0364415e-08 -6.3153684e-07 4.4928484e-07 3.1158753e-08 -0.0065704471 0 232200 -0.0065704472 -0.0065704472 -4.9535e-08 -6.2100483e-07 4.4177664e-07 3.062319e-08 -0.0065704472 0 232300 -0.0065704474 -0.0065704474 -4.8725066e-08 -6.1071053e-07 4.3443762e-07 3.0097714e-08 -0.0065704474 0 232400 -0.0065704475 -0.0065704475 -4.7934048e-08 -6.0064758e-07 4.2726324e-07 2.9582189e-08 -0.0065704475 0 232500 -0.0065704476 -0.0065704476 -4.7161375e-08 -5.9080978e-07 4.2024918e-07 2.9076471e-08 -0.0065704476 0 232600 -0.0065704477 -0.0065704477 -4.6406531e-08 -5.8119114e-07 4.1339115e-07 2.85804e-08 -0.0065704477 0 232700 -0.0065704478 -0.0065704478 -4.5668981e-08 -5.7178585e-07 4.0668506e-07 2.8093843e-08 -0.0065704478 0 232800 -0.0065704479 -0.0065704479 -4.4948228e-08 -5.6258823e-07 4.0012688e-07 2.7616663e-08 -0.0065704479 0 232895 -0.006570448 -0.006570448 -4.4278642e-08 -5.5403788e-07 3.9403009e-07 2.7171861e-08 -0.006570448 0 Loop time of 45.2787 on 1 procs for 10000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657039792316 -0.00657044796427 -0.00657044796525 Force two-norm initial, final = 2.27178e-05 9.90146e-07 Force max component initial, final = 1.81709e-05 2.18693e-07 Final line search alpha, max atom move = 1 2.18693e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.756 | 40.756 | 40.756 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1211 | 1.1211 | 1.1211 | 0.0 | 2.48 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.05 Modify | 0.072427 | 0.072427 | 0.072427 | 0.0 | 0.16 Other | | 3.305 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232895 -0.0065723691 -0.0065723691 -0.0026085088 0.0043250162 -0.0044026006 -0.0077479419 -0.0065723691 0 232900 -0.0065723717 -0.0065723717 -0.0012682821 0.0037274886 -0.0027642606 -0.0047680744 -0.0065723717 0 233000 -0.0065723766 -0.0065723766 -5.2821926e-07 5.4194133e-06 -5.2861499e-06 -1.7179213e-06 -0.0065723766 0 233100 -0.006572379 -0.006572379 -5.180379e-07 -4.2678224e-06 3.0594133e-06 -3.4570462e-07 -0.006572379 0 233200 -0.0065723814 -0.0065723814 -4.9855672e-07 -4.186933e-06 3.0127727e-06 -3.2150983e-07 -0.0065723814 0 233300 -0.0065723836 -0.0065723836 -4.7998748e-07 -4.0829632e-06 2.9415228e-06 -2.9852196e-07 -0.0065723836 0 233400 -0.0065723858 -0.0065723858 -4.6230932e-07 -3.981862e-06 2.872002e-06 -2.7706792e-07 -0.0065723858 0 233500 -0.0065723878 -0.0065723878 -4.4547323e-07 -3.8836166e-06 2.8042476e-06 -2.5705061e-07 -0.0065723878 0 233600 -0.0065723898 -0.0065723898 -4.2943307e-07 -3.7881428e-06 2.7382196e-06 -2.3837606e-07 -0.0065723898 0 233700 -0.0065723917 -0.0065723917 -4.1414543e-07 -3.6953583e-06 2.6738784e-06 -2.2095643e-07 -0.0065723917 0 233800 -0.0065723934 -0.0065723934 -3.9956945e-07 -3.6051835e-06 2.6111847e-06 -2.0470953e-07 -0.0065723934 0 233900 -0.0065723952 -0.0065723952 -3.8566673e-07 -3.5175413e-06 2.5500997e-06 -1.8955858e-07 -0.0065723952 0 234000 -0.0065723968 -0.0065723968 -3.7240108e-07 -3.4323568e-06 2.4905853e-06 -1.7543175e-07 -0.0065723968 0 234100 -0.0065723984 -0.0065723984 -3.5973847e-07 -3.3495573e-06 2.4326038e-06 -1.622619e-07 -0.0065723984 0 234200 -0.0065723999 -0.0065723999 -3.4764685e-07 -3.2690725e-06 2.3761182e-06 -1.4998626e-07 -0.0065723999 0 234300 -0.0065724013 -0.0065724013 -3.3609605e-07 -3.1908339e-06 2.3210919e-06 -1.3854612e-07 -0.0065724013 0 234400 -0.0065724027 -0.0065724027 -3.2505763e-07 -3.1147754e-06 2.2674891e-06 -1.2788659e-07 -0.0065724027 0 234500 -0.006572404 -0.006572404 -3.1450481e-07 -3.0408327e-06 2.2152746e-06 -1.1795636e-07 -0.006572404 0 234600 -0.0065724053 -0.0065724053 -3.0441235e-07 -2.9689434e-06 2.1644138e-06 -1.0870746e-07 -0.0065724053 0 234700 -0.0065724065 -0.0065724065 -2.9475647e-07 -2.8990471e-06 2.1148727e-06 -1.0009501e-07 -0.0065724065 0 234800 -0.0065724077 -0.0065724077 -2.8551474e-07 -2.8310853e-06 2.0666181e-06 -9.2077052e-08 -0.0065724077 0 234900 -0.0065724088 -0.0065724088 -2.76666e-07 -2.7650008e-06 2.0196172e-06 -8.4614392e-08 -0.0065724088 0 235000 -0.0065724099 -0.0065724099 -2.6819032e-07 -2.7007388e-06 1.9738381e-06 -7.7670325e-08 -0.0065724099 0 235100 -0.0065724109 -0.0065724109 -2.6006887e-07 -2.6382455e-06 1.9292495e-06 -7.1210601e-08 -0.0065724109 0 235200 -0.0065724119 -0.0065724119 -2.5228389e-07 -2.5774691e-06 1.8858206e-06 -6.5203127e-08 -0.0065724119 0 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240800 -0.0065724388 -0.0065724388 -7.0960728e-08 -8.3804104e-07 6.1910047e-07 6.0583784e-09 -0.0065724388 0 240900 -0.006572439 -0.006572439 -6.9765689e-08 -8.2412245e-07 6.0882001e-07 6.0053732e-09 -0.006572439 0 241000 -0.0065724392 -0.0065724392 -6.8600567e-08 -8.1052626e-07 5.9877651e-07 5.9480495e-09 -0.0065724392 0 241100 -0.0065724395 -0.0065724395 -6.7464398e-08 -7.9724373e-07 5.8896363e-07 5.8869089e-09 -0.0065724395 0 241200 -0.0065724397 -0.0065724397 -6.6356238e-08 -7.8426636e-07 5.7937524e-07 5.8224143e-09 -0.0065724397 0 241300 -0.0065724399 -0.0065724399 -6.5275198e-08 -7.7158594e-07 5.7000534e-07 5.7550117e-09 -0.0065724399 0 241400 -0.0065724401 -0.0065724401 -6.422042e-08 -7.5919447e-07 5.6084812e-07 5.6850921e-09 -0.0065724401 0 241500 -0.0065724403 -0.0065724403 -6.3191064e-08 -7.4708417e-07 5.5189795e-07 5.6130246e-09 -0.0065724403 0 241600 -0.0065724405 -0.0065724405 -6.2186324e-08 -7.3524749e-07 5.4314934e-07 5.5391762e-09 -0.0065724405 0 241700 -0.0065724407 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-5.333817e-08 -6.3042073e-07 4.656475e-07 4.7587148e-09 -0.0065724424 0 242700 -0.0065724426 -0.0065724426 -5.2559503e-08 -6.2115466e-07 4.5879534e-07 4.6808121e-09 -0.0065724426 0 242800 -0.0065724428 -0.0065724428 -5.1797921e-08 -6.120871e-07 4.5208982e-07 4.6035098e-09 -0.0065724428 0 242895 -0.006572443 -0.006572443 -5.1089792e-08 -6.0365208e-07 4.4585198e-07 4.5307208e-09 -0.006572443 0 Loop time of 45.7022 on 1 procs for 10000 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657236913019 -0.0065724429558 -0.00657244295749 Force two-norm initial, final = 2.66514e-05 1.30072e-06 Force max component initial, final = 2.04455e-05 3.22993e-07 Final line search alpha, max atom move = 1 3.22993e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.493 | 41.493 | 41.493 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83418 | 0.83418 | 0.83418 | 0.0 | 1.83 Output | 0.044525 | 0.044525 | 0.044525 | 0.0 | 0.10 Modify | 0.064119 | 0.064119 | 0.064119 | 0.0 | 0.14 Other | | 3.267 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242895 -0.0065743499 -0.0065743499 -0.0025647317 0.0051495999 -0.0051879803 -0.0076558147 -0.0065743499 0 242900 -0.0065743528 -0.0065743528 -0.0012470664 0.0043378905 -0.0033620002 -0.0047170893 -0.0065743528 0 243000 -0.0065743584 -0.0065743584 -4.6359996e-07 8.2665269e-06 -7.6824131e-06 -1.9749136e-06 -0.0065743584 0 243100 -0.0065743611 -0.0065743611 -4.5611807e-07 -3.2258991e-06 2.400951e-06 -5.4340611e-07 -0.0065743611 0 243200 -0.0065743636 -0.0065743636 -4.386162e-07 -3.1776744e-06 2.3767551e-06 -5.1492923e-07 -0.0065743636 0 243300 -0.0065743661 -0.0065743661 -4.2195784e-07 -3.100656e-06 2.3227162e-06 -4.879337e-07 -0.0065743661 0 243400 -0.0065743684 -0.0065743684 -4.0612592e-07 -3.0257268e-06 2.2699058e-06 -4.6255678e-07 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-5.1395428e-08 -5.2176861e-07 4.0241592e-07 -3.4833598e-08 -0.0065744362 0 252700 -0.0065744364 -0.0065744364 -5.0724821e-08 -5.1464815e-07 3.9690637e-07 -3.4432678e-08 -0.0065744364 0 252800 -0.0065744367 -0.0065744367 -5.0068146e-08 -5.0767634e-07 3.915119e-07 -3.4039993e-08 -0.0065744367 0 252895 -0.0065744369 -0.0065744369 -4.9456856e-08 -5.0118733e-07 3.8649108e-07 -3.3674314e-08 -0.0065744369 0 Loop time of 44.0474 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657434986728 -0.00657443688996 -0.00657443689239 Force two-norm initial, final = 2.84419e-05 1.558e-06 Force max component initial, final = 2.0199e-05 3.90542e-07 Final line search alpha, max atom move = 1 3.90542e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.627 | 39.627 | 39.627 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1185 | 1.1185 | 1.1185 | 0.0 | 2.54 Output | 0.0034091 | 0.0034091 | 0.0034091 | 0.0 | 0.01 Modify | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.02 Other | | 3.288 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252895 -0.00657579 -0.00657579 -0.0017640036 0.006630789 -0.0057465647 -0.006176235 -0.00657579 0 252900 -0.0065757931 -0.0065757931 -0.00085846393 0.0052609496 -0.0039679351 -0.0038684062 -0.0065757931 0 253000 -0.0065757985 -0.0065757985 -2.9206182e-07 1.2054747e-05 -1.1087929e-05 -1.8430037e-06 -0.0065757985 0 253100 -0.0065758006 -0.0065758006 -2.9218886e-07 -1.5943588e-06 1.2380987e-06 -5.2030645e-07 -0.0065758006 0 253200 -0.0065758025 -0.0065758025 -2.8116972e-07 -1.5922961e-06 1.2469363e-06 -4.981493e-07 -0.0065758025 0 253300 -0.0065758044 -0.0065758044 -2.7068155e-07 -1.5543544e-06 1.2195705e-06 -4.7726075e-07 -0.0065758044 0 253400 -0.0065758062 -0.0065758062 -2.6072564e-07 -1.5174068e-06 1.1927523e-06 -4.5752241e-07 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262600 -0.0065758659 -0.0065758659 -4.0387205e-08 -2.8641533e-07 2.3097668e-07 -6.5722965e-08 -0.0065758659 0 262700 -0.0065758662 -0.0065758662 -3.9943505e-08 -2.8283257e-07 2.2805412e-07 -6.5052068e-08 -0.0065758662 0 262800 -0.0065758665 -0.0065758665 -3.9508092e-08 -2.7932216e-07 2.2519097e-07 -6.4393086e-08 -0.0065758665 0 262895 -0.0065758667 -0.0065758667 -3.9101918e-08 -2.7605263e-07 2.2252464e-07 -6.377776e-08 -0.0065758667 0 Loop time of 43.9076 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657578998384 -0.00657586671231 -0.00657586671494 Force two-norm initial, final = 2.8691e-05 1.62171e-06 Force max component initial, final = 1.74917e-05 3.96684e-07 Final line search alpha, max atom move = 1 3.96684e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0077 | 1.0077 | 1.0077 | 0.0 | 2.29 Output | 0.06053 | 0.06053 | 0.06053 | 0.0 | 0.14 Modify | 0.051737 | 0.051737 | 0.051737 | 0.0 | 0.12 Other | | 3.124 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262895 -0.0065767622 -0.0065767622 -0.0011796398 0.0061197309 -0.0061614763 -0.0034971739 -0.0065767622 0 262900 -0.0065767646 -0.0065767646 -0.00057444221 0.0047980262 -0.0043632389 -0.0021581139 -0.0065767646 0 263000 -0.0065767683 -0.0065767683 -1.1391794e-07 1.3018676e-05 -1.2291908e-05 -1.0685215e-06 -0.0065767683 0 263100 -0.0065767693 -0.0065767693 -1.1845758e-07 -2.4087068e-07 1.5969343e-07 -2.7419551e-07 -0.0065767693 0 263200 -0.0065767702 -0.0065767702 -1.1465549e-07 -2.7064592e-07 1.9166261e-07 -2.6498315e-07 -0.0065767702 0 263300 -0.0065767711 -0.0065767711 -1.1102134e-07 -2.6435821e-07 1.8787281e-07 -2.5657863e-07 -0.0065767711 0 263400 -0.006576772 -0.006576772 -1.0756873e-07 -2.581701e-07 1.8406066e-07 -2.4859675e-07 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-0.0065768083 -2.5884734e-08 -5.7302161e-08 4.0212354e-08 -6.0564395e-08 -0.0065768083 0 272700 -0.0065768085 -0.0065768085 -2.5667102e-08 -5.6693841e-08 3.9753742e-08 -6.0061207e-08 -0.0065768085 0 272800 -0.0065768087 -0.0065768087 -2.5452656e-08 -5.6096851e-08 3.9304178e-08 -5.9565297e-08 -0.0065768087 0 272895 -0.0065768089 -0.0065768089 -2.5251809e-08 -5.5539952e-08 3.8885284e-08 -5.9100759e-08 -0.0065768089 0 Loop time of 43.8892 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065767621849 -0.00657680887544 -0.00657680887751 Force two-norm initial, final = 2.4898e-05 1.43803e-06 Force max component initial, final = 1.62519e-05 3.32092e-07 Final line search alpha, max atom move = 1 3.32092e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.532 | 39.532 | 39.532 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0117 | 1.0117 | 1.0117 | 0.0 | 2.31 Output | 0.019754 | 0.019754 | 0.019754 | 0.0 | 0.05 Modify | 0.047555 | 0.047555 | 0.047555 | 0.0 | 0.11 Other | | 3.279 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272895 -0.0065765629 -0.0065765629 0.00032090265 0.0061863169 -0.0061860025 0.00096239364 -0.0065765629 0 272900 -0.006576565 -0.006576565 0.00015340181 0.0045472799 -0.0046749936 0.00058791911 -0.006576565 0 273000 -0.0065765678 -0.0065765678 -1.5367379e-08 1.2769931e-05 -1.2795326e-05 -2.0707004e-08 -0.0065765678 0 273100 -0.0065765679 -0.0065765679 -2.1408741e-08 2.4159732e-08 -3.6780074e-08 -5.160588e-08 -0.0065765679 0 273200 -0.0065765681 -0.0065765681 -2.1199274e-08 -9.7927969e-09 -3.3742207e-09 -5.0430804e-08 -0.0065765681 0 273300 -0.0065765683 -0.0065765683 -2.0980327e-08 -8.2803125e-09 -4.8545019e-09 -4.9806168e-08 -0.0065765683 0 273400 -0.0065765685 -0.0065765685 -2.0768968e-08 -6.7293296e-09 -6.3722909e-09 -4.9205284e-08 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281700 -0.0065765789 -0.0065765789 -1.2126408e-08 2.8000651e-08 -3.7730121e-08 -2.6649754e-08 -0.0065765789 0 281800 -0.006576579 -0.006576579 -1.2061364e-08 2.7983214e-08 -3.7667845e-08 -2.6499461e-08 -0.006576579 0 281900 -0.006576579 -0.006576579 -1.1996775e-08 2.7963053e-08 -3.7602936e-08 -2.6350443e-08 -0.006576579 0 282000 -0.0065765791 -0.0065765791 -1.1932665e-08 2.7940238e-08 -3.7535537e-08 -2.6202697e-08 -0.0065765791 0 282100 -0.0065765792 -0.0065765792 -1.1869021e-08 2.7914891e-08 -3.7465751e-08 -2.6056202e-08 -0.0065765792 0 282200 -0.0065765793 -0.0065765793 -1.1805824e-08 2.788713e-08 -3.7393672e-08 -2.5910931e-08 -0.0065765793 0 282300 -0.0065765794 -0.0065765794 -1.1743092e-08 2.7857008e-08 -3.7319402e-08 -2.5766881e-08 -0.0065765794 0 282400 -0.0065765795 -0.0065765795 -1.1680793e-08 2.7824672e-08 -3.7243035e-08 -2.5624015e-08 -0.0065765795 0 282500 -0.0065765796 -0.0065765796 -1.1618943e-08 2.7790171e-08 -3.7164671e-08 -2.5482328e-08 -0.0065765796 0 282600 -0.0065765797 -0.0065765797 -1.1557523e-08 2.7753611e-08 -3.7084383e-08 -2.5341796e-08 -0.0065765797 0 282700 -0.0065765798 -0.0065765798 -1.1496553e-08 2.771506e-08 -3.7002291e-08 -2.5202428e-08 -0.0065765798 0 282800 -0.0065765799 -0.0065765799 -1.1436008e-08 2.7674605e-08 -3.6918448e-08 -2.5064181e-08 -0.0065765799 0 282895 -0.00657658 -0.00657658 -1.1378879e-08 2.7634498e-08 -3.6837251e-08 -2.4933882e-08 -0.00657658 0 Loop time of 43.9231 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657656287931 -0.00657657996703 -0.00657657996793 Force two-norm initial, final = 2.32518e-05 9.49249e-07 Force max component initial, final = 1.63162e-05 2.02688e-07 Final line search alpha, max atom move = 1 2.02688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.224 | 39.224 | 39.224 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0605 | 1.0605 | 1.0605 | 0.0 | 2.41 Output | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Modify | 0.051611 | 0.051611 | 0.051611 | 0.0 | 0.12 Other | | 3.584 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282895 -0.0065748419 -0.0065748419 0.0022527231 0.0057763234 -0.0058302171 0.0068120629 -0.0065748419 0 282900 -0.0065748449 -0.0065748449 0.0010896594 0.0038506823 -0.0047782616 0.0041965574 -0.0065748449 0 283000 -0.0065748495 -0.0065748495 -1.1405974e-07 9.5018287e-06 -1.0437664e-05 5.9365638e-07 -0.0065748495 0 283100 -0.006574851 -0.006574851 -1.0980759e-07 -1.4307849e-06 1.6874806e-06 -5.8611845e-07 -0.006574851 0 283200 -0.0065748524 -0.0065748524 -1.0163421e-07 -1.4167538e-06 1.6686e-06 -5.5674876e-07 -0.0065748524 0 283300 -0.0065748537 -0.0065748537 -9.4024209e-08 -1.3727183e-06 1.6200594e-06 -5.2941374e-07 -0.0065748537 0 283400 -0.006574855 -0.006574855 -8.694753e-08 -1.3301587e-06 1.5729572e-06 -5.0364107e-07 -0.006574855 0 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1.4703978e-07 -2.3986547e-08 -0.0065748792 0 292700 -0.0065748792 -0.0065748792 1.4097168e-09 -1.1613512e-07 1.438412e-07 -2.3476927e-08 -0.0065748792 0 292800 -0.0065748793 -0.0065748793 1.3724752e-09 -1.1362294e-07 1.4072204e-07 -2.2981676e-08 -0.0065748793 0 292895 -0.0065748793 -0.0065748793 1.3373595e-09 -1.1129427e-07 1.3783036e-07 -2.2524008e-08 -0.0065748793 0 Loop time of 43.9387 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657484191464 -0.00657487930976 -0.0065748793101 Force two-norm initial, final = 2.8427e-05 5.81426e-07 Force max component initial, final = 1.79669e-05 1.07547e-07 Final line search alpha, max atom move = 1 1.07547e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.925 | 39.925 | 39.925 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1093 | 1.1093 | 1.1093 | 0.0 | 2.52 Output | 0.044109 | 0.044109 | 0.044109 | 0.0 | 0.10 Modify | 0.084115 | 0.084115 | 0.084115 | 0.0 | 0.19 Other | | 2.776 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292895 -0.0065717429 -0.0065717429 0.0040080371 0.0044346894 -0.0056421031 0.013231525 -0.0065717429 0 292900 -0.0065717488 -0.0065717488 0.0019397472 0.0025236693 -0.004928743 0.0082243153 -0.0065717488 0 293000 -0.0065717602 -0.0065717602 -3.7717982e-07 3.9786708e-06 -4.9188997e-06 -1.9131065e-07 -0.0065717602 0 293100 -0.0065717664 -0.0065717664 -3.4948395e-07 -4.0253277e-06 5.7173967e-06 -2.7405209e-06 -0.0065717664 0 293200 -0.0065717724 -0.0065717724 -3.1912583e-07 -3.9190626e-06 5.5729649e-06 -2.6112798e-06 -0.0065717724 0 293300 -0.006571778 -0.006571778 -2.9105136e-07 -3.792896e-06 5.4089754e-06 -2.4892334e-06 -0.006571778 0 293400 -0.0065717832 -0.0065717832 -2.6509631e-07 -3.6715853e-06 5.2504239e-06 -2.3741276e-06 -0.0065717832 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6.1791369e-07 -1.6031927e-07 -0.0065718925 0 302700 -0.0065718927 -0.0065718927 1.7715529e-08 -3.9694898e-07 6.075784e-07 -1.5748283e-07 -0.0065718927 0 302800 -0.006571893 -0.006571893 1.7483097e-08 -3.9032047e-07 5.974884e-07 -1.5471864e-07 -0.006571893 0 302895 -0.0065718931 -0.0065718931 1.726562e-08 -3.841694e-07 5.8812368e-07 -1.5215742e-07 -0.0065718931 0 Loop time of 44.1213 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657174288165 -0.0065718931454 -0.00657189314741 Force two-norm initial, final = 4.05788e-05 1.41684e-06 Force max component initial, final = 3.49028e-05 3.73724e-07 Final line search alpha, max atom move = 1 3.73724e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0974 | 1.0974 | 1.0974 | 0.0 | 2.49 Output | 0.023828 | 0.023828 | 0.023828 | 0.0 | 0.05 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.25 Other | | 3.291 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302895 -0.0065670192 -0.0065670192 0.0063108107 0.0034981575 -0.0042502282 0.019684503 -0.0065670192 0 302900 -0.0065670299 -0.0065670299 0.0030559265 0.0013445768 -0.0043346891 0.012157892 -0.0065670299 0 303000 -0.0065670529 -0.0065670529 -6.4334345e-07 -1.8350976e-06 3.2002545e-06 -3.2951873e-06 -0.0065670529 0 303100 -0.0065670676 -0.0065670676 -5.8447069e-07 -6.2523819e-06 1.1459531e-05 -6.9605612e-06 -0.0065670676 0 303200 -0.0065670813 -0.0065670813 -5.2229154e-07 -6.0511212e-06 1.1121773e-05 -6.6375262e-06 -0.0065670813 0 303300 -0.0065670943 -0.0065670943 -4.6525682e-07 -5.8426913e-06 1.0779266e-05 -6.3323452e-06 -0.0065670943 0 303400 -0.0065671066 -0.0065671066 -4.1296366e-07 -5.6432296e-06 1.0449137e-05 -6.0447987e-06 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-6.3118732e-07 1.262745e-06 -5.0125159e-07 -0.0065673806 0 312700 -0.0065673814 -0.0065673814 4.2728358e-08 -6.2145121e-07 1.2432564e-06 -4.9362009e-07 -0.0065673814 0 312800 -0.0065673821 -0.0065673821 4.2036486e-08 -6.1194591e-07 1.2242278e-06 -4.8617248e-07 -0.0065673821 0 312895 -0.0065673827 -0.0065673827 4.1393003e-08 -6.0312342e-07 1.2065647e-06 -4.7926226e-07 -0.0065673827 0 Loop time of 43.9757 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656701917626 -0.00656738273861 -0.00656738274559 Force two-norm initial, final = 5.54238e-05 2.64165e-06 Force max component initial, final = 5.1937e-05 6.92735e-07 Final line search alpha, max atom move = 1 6.92735e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98859 | 0.98859 | 0.98859 | 0.0 | 2.25 Output | 0.0034359 | 0.0034359 | 0.0034359 | 0.0 | 0.01 Modify | 0.010852 | 0.010852 | 0.010852 | 0.0 | 0.02 Other | | 3.217 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312895 -0.006561381 -0.006561381 0.0078250014 0.0019772114 -0.0032461672 0.02474396 -0.006561381 0 312900 -0.0065613971 -0.0065613971 0.0037913128 -7.1876134e-05 -0.0038427628 0.015288577 -0.0065613971 0 313000 -0.0065614331 -0.0065614331 -6.3407019e-07 -5.3378499e-06 1.1337804e-05 -7.9021644e-06 -0.0065614331 0 313100 -0.0065614568 -0.0065614568 -5.5461913e-07 -6.3472754e-06 1.7066387e-05 -1.2382969e-05 -0.0065614568 0 313200 -0.0065614791 -0.0065614791 -4.6855663e-07 -6.1171105e-06 1.652416e-05 -1.181272e-05 -0.0065614791 0 313300 -0.0065615002 -0.0065615002 -3.9046928e-07 -5.889987e-06 1.5993093e-05 -1.1274514e-05 -0.0065615002 0 313400 -0.0065615202 -0.0065615202 -3.1968836e-07 -5.6737233e-06 1.5482542e-05 -1.0767884e-05 -0.0065615202 0 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-7.2191313e-07 2.1532415e-06 -1.1550758e-06 -0.0065619777 0 321800 -0.0065619794 -0.0065619794 9.024253e-08 -7.1054478e-07 2.1189004e-06 -1.137628e-06 -0.0065619794 0 321900 -0.0065619811 -0.0065619811 8.8445544e-08 -6.9946107e-07 2.0854164e-06 -1.1206187e-06 -0.0065619811 0 322000 -0.0065619828 -0.0065619828 8.6692295e-08 -6.8865297e-07 2.052763e-06 -1.1040332e-06 -0.0065619828 0 322100 -0.0065619844 -0.0065619844 8.498184e-08 -6.7811181e-07 2.0209146e-06 -1.0878573e-06 -0.0065619844 0 322200 -0.006561986 -0.006561986 8.3313265e-08 -6.678292e-07 1.9898465e-06 -1.0720775e-06 -0.006561986 0 322300 -0.0065619876 -0.0065619876 8.1685608e-08 -6.577971e-07 1.9595348e-06 -1.0566809e-06 -0.0065619876 0 322400 -0.0065619892 -0.0065619892 8.0097962e-08 -6.4800772e-07 1.9299566e-06 -1.041655e-06 -0.0065619892 0 322500 -0.0065619907 -0.0065619907 7.8549394e-08 -6.3845359e-07 1.9010896e-06 -1.0269878e-06 -0.0065619907 0 322600 -0.0065619923 -0.0065619923 7.7038992e-08 -6.2912747e-07 1.8729123e-06 -1.0126679e-06 -0.0065619923 0 322700 -0.0065619938 -0.0065619938 7.5565848e-08 -6.2002239e-07 1.845404e-06 -9.9868407e-07 -0.0065619938 0 322800 -0.0065619953 -0.0065619953 7.412908e-08 -6.1113164e-07 1.8185447e-06 -9.8502582e-07 -0.0065619953 0 322895 -0.0065619967 -0.0065619967 7.279703e-08 -6.0287807e-07 1.7936119e-06 -9.7234273e-07 -0.0065619967 0 Loop time of 44.0416 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065613809595 -0.0065619966975 -0.00656199671224 Force two-norm initial, final = 6.80583e-05 3.83877e-06 Force max component initial, final = 6.53104e-05 9.76915e-07 Final line search alpha, max atom move = 1 9.76915e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.793 | 39.793 | 39.793 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0934 | 1.0934 | 1.0934 | 0.0 | 2.48 Output | 0.06045 | 0.06045 | 0.06045 | 0.0 | 0.14 Modify | 0.071973 | 0.071973 | 0.071973 | 0.0 | 0.16 Other | | 3.023 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322895 -0.0065553838 -0.0065553838 0.0087171208 0.00052096568 -0.0023240629 0.02795446 -0.0065553838 0 322900 -0.0065554041 -0.0065554041 0.0042271148 -0.0013023942 -0.0032933236 0.017277062 -0.0065554041 0 323000 -0.0065554501 -0.0065554501 -2.5531839e-07 -5.6751655e-06 1.7619109e-05 -1.2709899e-05 -0.0065554501 0 323100 -0.0065554808 -0.0065554808 -1.7689594e-07 -4.0087973e-06 2.1037452e-05 -1.7559343e-05 -0.0065554808 0 323200 -0.0065555097 -0.0065555097 -8.6882866e-08 -3.8413142e-06 2.0339337e-05 -1.6758672e-05 -0.0065555097 0 323300 -0.0065555371 -0.0065555371 -6.4750986e-09 -3.6814989e-06 1.9665697e-05 -1.6003623e-05 -0.0065555371 0 323400 -0.0065555629 -0.0065555629 6.5186888e-08 -3.5304817e-06 1.901929e-05 -1.5293248e-05 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-2.051953e-06 -0.0065561644 0 330900 -0.0065561674 -0.0065561674 1.6619923e-07 -4.9275744e-07 3.0114717e-06 -2.0201166e-06 -0.0065561674 0 331000 -0.0065561704 -0.0065561704 1.6240965e-07 -4.8492852e-07 2.9612869e-06 -1.9891294e-06 -0.0065561704 0 331100 -0.0065561733 -0.0065561733 1.5871879e-07 -4.7730651e-07 2.912424e-06 -1.9589612e-06 -0.0065561733 0 331200 -0.0065561762 -0.0065561762 1.5512433e-07 -4.6988431e-07 2.8648401e-06 -1.9295828e-06 -0.0065561762 0 331300 -0.006556179 -0.006556179 1.5162396e-07 -4.6265514e-07 2.8184936e-06 -1.9009666e-06 -0.006556179 0 331400 -0.0065561819 -0.0065561819 1.4821542e-07 -4.5561245e-07 2.7733446e-06 -1.8730859e-06 -0.0065561819 0 331500 -0.0065561846 -0.0065561846 1.4489642e-07 -4.4875e-07 2.7293547e-06 -1.8459154e-06 -0.0065561846 0 331600 -0.0065561874 -0.0065561874 1.4166475e-07 -4.4206174e-07 2.6864867e-06 -1.8194307e-06 -0.0065561874 0 331700 -0.0065561901 -0.0065561901 1.385182e-07 -4.3554191e-07 2.6447048e-06 -1.7936083e-06 -0.0065561901 0 331800 -0.0065561928 -0.0065561928 1.3545461e-07 -4.2918496e-07 2.6039747e-06 -1.7684259e-06 -0.0065561928 0 331900 -0.0065561955 -0.0065561955 1.3247182e-07 -4.2298555e-07 2.5642631e-06 -1.7438621e-06 -0.0065561955 0 332000 -0.0065561981 -0.0065561981 1.2956775e-07 -4.1693857e-07 2.525538e-06 -1.7198961e-06 -0.0065561981 0 332100 -0.0065562007 -0.0065562007 1.2674033e-07 -4.1103907e-07 2.4877684e-06 -1.6965084e-06 -0.0065562007 0 332200 -0.0065562033 -0.0065562033 1.2398752e-07 -4.0528232e-07 2.4509247e-06 -1.6736798e-06 -0.0065562033 0 332300 -0.0065562058 -0.0065562058 1.2130734e-07 -3.9966377e-07 2.4149781e-06 -1.6513923e-06 -0.0065562058 0 332400 -0.0065562083 -0.0065562083 1.1869785e-07 -3.9417903e-07 2.3799008e-06 -1.6296283e-06 -0.0065562083 0 332500 -0.0065562108 -0.0065562108 1.1615713e-07 -3.8882387e-07 2.3456662e-06 -1.608371e-06 -0.0065562108 0 332600 -0.0065562133 -0.0065562133 1.1368333e-07 -3.8359425e-07 2.3122485e-06 -1.5876043e-06 -0.0065562133 0 332700 -0.0065562157 -0.0065562157 1.112746e-07 -3.7848625e-07 2.2796227e-06 -1.5673127e-06 -0.0065562157 0 332800 -0.0065562181 -0.0065562181 1.0892918e-07 -3.7349609e-07 2.2477649e-06 -1.5474813e-06 -0.0065562181 0 332895 -0.0065562204 -0.0065562204 1.0675807e-07 -3.6886131e-07 2.2181901e-06 -1.5290546e-06 -0.0065562204 0 Loop time of 44.0937 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655538381139 -0.00655622033627 -0.00655622035998 Force two-norm initial, final = 7.63785e-05 4.86836e-06 Force max component initial, final = 7.38189e-05 1.19644e-06 Final line search alpha, max atom move = 1 1.19644e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.747 | 39.747 | 39.747 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77182 | 0.77182 | 0.77182 | 0.0 | 1.75 Output | 0.0034134 | 0.0034134 | 0.0034134 | 0.0 | 0.01 Modify | 0.010958 | 0.010958 | 0.010958 | 0.0 | 0.02 Other | | 3.56 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332895 -0.006549496 -0.006549496 0.0089893192 -0.00067690422 -0.0015682026 0.029213064 -0.006549496 0 332900 -0.0065495182 -0.0065495182 0.0043637848 -0.0022113917 -0.0027565668 0.018059313 -0.0065495182 0 333000 -0.0065495688 -0.0065495688 3.9845605e-07 -3.5943602e-06 2.1145776e-05 -1.6356048e-05 -0.0065495688 0 333100 -0.0065496026 -0.0065496026 4.5453219e-07 -1.8447422e-07 2.2745655e-05 -2.1197584e-05 -0.0065496026 0 333200 -0.0065496347 -0.0065496347 5.2725853e-07 -1.4414537e-07 2.1974409e-05 -2.0248488e-05 -0.0065496347 0 333300 -0.0065496649 -0.0065496649 5.9048896e-07 -1.1074162e-07 2.1235825e-05 -1.9353616e-05 -0.0065496649 0 333400 -0.0065496936 -0.0065496936 6.4513123e-07 -8.0870318e-08 2.0527849e-05 -1.8511585e-05 -0.0065496936 0 333500 -0.0065497207 -0.0065497207 6.9202157e-07 -5.4201206e-08 1.9849025e-05 -1.771876e-05 -0.0065497207 0 333600 -0.0065497465 -0.0065497465 7.3192061e-07 -3.0438535e-08 1.9197981e-05 -1.697178e-05 -0.0065497465 0 333700 -0.0065497709 -0.0065497709 7.6552009e-07 -9.3130329e-09 1.8573415e-05 -1.6267542e-05 -0.0065497709 0 333800 -0.0065497941 -0.0065497941 7.9344902e-07 9.4205671e-09 1.7974098e-05 -1.5603172e-05 -0.0065497941 0 333900 -0.0065498162 -0.0065498162 8.1627933e-07 2.5985632e-08 1.7398865e-05 -1.4976013e-05 -0.0065498162 0 334000 -0.0065498373 -0.0065498373 8.3453089e-07 4.0585606e-08 1.6846611e-05 -1.4383604e-05 -0.0065498373 0 334100 -0.0065498574 -0.0065498574 8.486762e-07 5.3405777e-08 1.631629e-05 -1.3823667e-05 -0.0065498574 0 334200 -0.0065498765 -0.0065498765 8.591446e-07 6.4614898e-08 1.5806907e-05 -1.3294088e-05 -0.0065498765 0 334300 -0.0065498948 -0.0065498948 8.6632608e-07 7.4366653e-08 1.5317522e-05 -1.279291e-05 -0.0065498948 0 334400 -0.0065499123 -0.0065499123 8.7057479e-07 8.2801009e-08 1.4847238e-05 -1.2318315e-05 -0.0065499123 0 334500 -0.006549929 -0.006549929 8.7221224e-07 9.0045393e-08 1.4395208e-05 -1.1868617e-05 -0.006549929 0 334600 -0.0065499451 -0.0065499451 8.7153015e-07 9.6215835e-08 1.3960624e-05 -1.1442249e-05 -0.0065499451 0 334700 -0.0065499605 -0.0065499605 8.6879317e-07 1.0141796e-07 1.3542718e-05 -1.1037756e-05 -0.0065499605 0 334800 -0.0065499752 -0.0065499752 8.6424119e-07 1.0574792e-07 1.3140761e-05 -1.0653786e-05 -0.0065499752 0 334900 -0.0065499894 -0.0065499894 8.5809162e-07 1.0929319e-07 1.2754061e-05 -1.0289079e-05 -0.0065499894 0 335000 -0.0065500031 -0.0065500031 8.5054132e-07 1.1213338e-07 1.2381957e-05 -9.942466e-06 -0.0065500031 0 335100 -0.0065500162 -0.0065500162 8.417685e-07 1.1434089e-07 1.202382e-05 -9.6128555e-06 -0.0065500162 0 335200 -0.0065500289 -0.0065500289 8.3193432e-07 1.1598158e-07 1.1679054e-05 -9.2992323e-06 -0.0065500289 0 335300 -0.0065500411 -0.0065500411 8.2118443e-07 1.1711529e-07 1.1347088e-05 -9.00065e-06 -0.0065500411 0 335400 -0.0065500529 -0.0065500529 8.0965033e-07 1.1779644e-07 1.1027381e-05 -8.7162261e-06 -0.0065500529 0 335500 -0.0065500642 -0.0065500642 7.9745069e-07 1.1807444e-07 1.0719415e-05 -8.4451372e-06 -0.0065500642 0 335600 -0.0065500753 -0.0065500753 7.8469244e-07 1.1799416e-07 1.0422698e-05 -8.1866147e-06 -0.0065500753 0 335700 -0.0065500859 -0.0065500859 7.7147184e-07 1.1759634e-07 1.013676e-05 -7.9399409e-06 -0.0065500859 0 335800 -0.0065500962 -0.0065500962 7.5787546e-07 1.1691793e-07 9.8611536e-06 -7.7044451e-06 -0.0065500962 0 335900 -0.0065501062 -0.0065501062 7.4398104e-07 1.1599245e-07 9.5954512e-06 -7.4795005e-06 -0.0065501062 0 336000 -0.0065501159 -0.0065501159 7.2985827e-07 1.1485024e-07 9.3392452e-06 -7.2645206e-06 -0.0065501159 0 336100 -0.0065501254 -0.0065501254 7.1556954e-07 1.1351882e-07 9.0921464e-06 -7.0589566e-06 -0.0065501254 0 336200 -0.0065501345 -0.0065501345 7.0117059e-07 1.1202306e-07 8.8537836e-06 -6.8622949e-06 -0.0065501345 0 336300 -0.0065501434 -0.0065501434 6.8671114e-07 1.1038548e-07 8.6238019e-06 -6.674054e-06 -0.0065501434 0 336400 -0.0065501521 -0.0065501521 6.7223543e-07 1.0862639e-07 8.4018628e-06 -6.4937829e-06 -0.0065501521 0 336500 -0.0065501605 -0.0065501605 6.577827e-07 1.0676416e-07 8.1876425e-06 -6.3210586e-06 -0.0065501605 0 336600 -0.0065501687 -0.0065501687 6.4338769e-07 1.0481534e-07 7.980832e-06 -6.1554843e-06 -0.0065501687 0 336700 -0.0065501767 -0.0065501767 6.2908104e-07 1.0279482e-07 7.7811357e-06 -5.9966874e-06 -0.0065501767 0 336800 -0.0065501845 -0.0065501845 6.1488967e-07 1.0071602e-07 7.5882712e-06 -5.8443182e-06 -0.0065501845 0 336900 -0.0065501921 -0.0065501921 6.0083714e-07 9.8590995e-08 7.4019683e-06 -5.6980479e-06 -0.0065501921 0 337000 -0.0065501996 -0.0065501996 5.8694398e-07 9.6430544e-08 7.221969e-06 -5.5575676e-06 -0.0065501996 0 337100 -0.0065502068 -0.0065502068 5.7322792e-07 9.4244351e-08 7.048026e-06 -5.4225866e-06 -0.0065502068 0 337200 -0.006550214 -0.006550214 5.5970426e-07 9.2041077e-08 6.8799032e-06 -5.2928314e-06 -0.006550214 0 337300 -0.0065502209 -0.0065502209 5.4638601e-07 8.9828421e-08 6.7173742e-06 -5.1680446e-06 -0.0065502209 0 337400 -0.0065502277 -0.0065502277 5.3328416e-07 8.7613281e-08 6.5602229e-06 -5.0479837e-06 -0.0065502277 0 337500 -0.0065502344 -0.0065502344 5.2040789e-07 8.5401756e-08 6.4082419e-06 -4.93242e-06 -0.0065502344 0 337600 -0.0065502409 -0.0065502409 5.077647e-07 8.3199241e-08 6.2612329e-06 -4.821138e-06 -0.0065502409 0 337700 -0.0065502473 -0.0065502473 4.9536067e-07 8.1010512e-08 6.119006e-06 -4.7139345e-06 -0.0065502473 0 337800 -0.0065502536 -0.0065502536 4.8320048e-07 7.8839752e-08 5.9813793e-06 -4.6106176e-06 -0.0065502536 0 337900 -0.0065502597 -0.0065502597 4.7128769e-07 7.669065e-08 5.8481785e-06 -4.5110061e-06 -0.0065502597 0 338000 -0.0065502657 -0.0065502657 4.5962474e-07 7.4566384e-08 5.7192368e-06 -4.4149289e-06 -0.0065502657 0 338100 -0.0065502717 -0.0065502717 4.4821317e-07 7.2469736e-08 5.594394e-06 -4.3222243e-06 -0.0065502717 0 338200 -0.0065502775 -0.0065502775 4.3705363e-07 7.0403091e-08 5.473497e-06 -4.2327392e-06 -0.0065502775 0 338300 -0.0065502832 -0.0065502832 4.2614607e-07 6.836848e-08 5.3563987e-06 -4.146329e-06 -0.0065502832 0 338400 -0.0065502888 -0.0065502888 4.1548971e-07 6.6367622e-08 5.2429582e-06 -4.0628567e-06 -0.0065502888 0 338500 -0.0065502943 -0.0065502943 4.0508325e-07 6.4401963e-08 5.1330405e-06 -3.9821927e-06 -0.0065502943 0 338600 -0.0065502998 -0.0065502998 3.9492481e-07 6.2472657e-08 5.0265158e-06 -3.9042141e-06 -0.0065502998 0 338700 -0.0065503051 -0.0065503051 3.8501209e-07 6.0580675e-08 4.92326e-06 -3.8288044e-06 -0.0065503051 0 338800 -0.0065503104 -0.0065503104 3.7534241e-07 5.8726745e-08 4.8231539e-06 -3.7558534e-06 -0.0065503104 0 338900 -0.0065503155 -0.0065503155 3.6591271e-07 5.6911438e-08 4.726083e-06 -3.6852563e-06 -0.0065503155 0 339000 -0.0065503206 -0.0065503206 3.5671965e-07 5.513513e-08 4.6319374e-06 -3.6169136e-06 -0.0065503206 0 339100 -0.0065503256 -0.0065503256 3.4775964e-07 5.3398069e-08 4.540612e-06 -3.5507311e-06 -0.0065503256 0 339200 -0.0065503306 -0.0065503306 3.3902888e-07 5.1700374e-08 4.4520054e-06 -3.4866192e-06 -0.0065503306 0 339300 -0.0065503354 -0.0065503354 3.3052338e-07 5.0042027e-08 4.3660207e-06 -3.4244926e-06 -0.0065503354 0 339400 -0.0065503402 -0.0065503402 3.2223899e-07 4.8422911e-08 4.2825645e-06 -3.3642705e-06 -0.0065503402 0 339500 -0.006550345 -0.006550345 3.1417146e-07 4.6842831e-08 4.2015473e-06 -3.3058758e-06 -0.006550345 0 339600 -0.0065503496 -0.0065503496 3.0631646e-07 4.5301512e-08 4.1228831e-06 -3.2492353e-06 -0.0065503496 0 339700 -0.0065503542 -0.0065503542 2.9866953e-07 4.3798584e-08 4.0464893e-06 -3.1942793e-06 -0.0065503542 0 339800 -0.0065503588 -0.0065503588 2.9122623e-07 4.2333628e-08 3.9722864e-06 -3.1409414e-06 -0.0065503588 0 339900 -0.0065503633 -0.0065503633 2.8398202e-07 4.090618e-08 3.9001983e-06 -3.0891584e-06 -0.0065503633 0 340000 -0.0065503677 -0.0065503677 2.769324e-07 3.9515725e-08 3.8301515e-06 -3.03887e-06 -0.0065503677 0 340100 -0.0065503721 -0.0065503721 2.7007283e-07 3.8161691e-08 3.7620756e-06 -2.9900188e-06 -0.0065503721 0 340200 -0.0065503764 -0.0065503764 2.6339879e-07 3.6843503e-08 3.695903e-06 -2.9425501e-06 -0.0065503764 0 340300 -0.0065503806 -0.0065503806 2.5690577e-07 3.5560521e-08 3.6315683e-06 -2.8964115e-06 -0.0065503806 0 340400 -0.0065503848 -0.0065503848 2.5058932e-07 3.4312113e-08 3.5690091e-06 -2.8515532e-06 -0.0065503848 0 340500 -0.006550389 -0.006550389 2.4444502e-07 3.3097618e-08 3.508165e-06 -2.8079276e-06 -0.006550389 0 340600 -0.0065503931 -0.0065503931 2.3846845e-07 3.1916345e-08 3.4489782e-06 -2.7654892e-06 -0.0065503931 0 340700 -0.0065503971 -0.0065503971 2.3265533e-07 3.0767621e-08 3.3913929e-06 -2.7241946e-06 -0.0065503971 0 340800 -0.0065504011 -0.0065504011 2.2700135e-07 2.9650728e-08 3.3353555e-06 -2.6840022e-06 -0.0065504011 0 340900 -0.0065504051 -0.0065504051 2.2150234e-07 2.856498e-08 3.2808144e-06 -2.6448724e-06 -0.0065504051 0 341000 -0.006550409 -0.006550409 2.1615415e-07 2.7509662e-08 3.22772e-06 -2.6067672e-06 -0.006550409 0 341100 -0.0065504129 -0.0065504129 2.1095273e-07 2.6484066e-08 3.1760244e-06 -2.5696503e-06 -0.0065504129 0 341200 -0.0065504167 -0.0065504167 2.0589408e-07 2.5487486e-08 3.1256816e-06 -2.5334869e-06 -0.0065504167 0 341300 -0.0065504205 -0.0065504205 2.009743e-07 2.4519217e-08 3.0766474e-06 -2.4982437e-06 -0.0065504205 0 341400 -0.0065504242 -0.0065504242 1.9618955e-07 2.3578558e-08 3.0288791e-06 -2.463889e-06 -0.0065504242 0 341500 -0.006550428 -0.006550428 1.9153609e-07 2.2664821e-08 2.9823356e-06 -2.4303921e-06 -0.006550428 0 341600 -0.0065504316 -0.0065504316 1.8701026e-07 2.1777323e-08 2.9369773e-06 -2.3977239e-06 -0.0065504316 0 341700 -0.0065504352 -0.0065504352 1.8260846e-07 2.0915375e-08 2.8927662e-06 -2.3658562e-06 -0.0065504352 0 341800 -0.0065504388 -0.0065504388 1.7832721e-07 2.0078325e-08 2.8496655e-06 -2.3347622e-06 -0.0065504388 0 341900 -0.0065504424 -0.0065504424 1.7416307e-07 1.9265496e-08 2.8076399e-06 -2.3044162e-06 -0.0065504424 0 342000 -0.0065504459 -0.0065504459 1.7011272e-07 1.8476258e-08 2.7666553e-06 -2.2747934e-06 -0.0065504459 0 342100 -0.0065504494 -0.0065504494 1.6617291e-07 1.7709967e-08 2.7266787e-06 -2.24587e-06 -0.0065504494 0 342200 -0.0065504528 -0.0065504528 1.6234045e-07 1.6965994e-08 2.6876786e-06 -2.2176233e-06 -0.0065504528 0 342300 -0.0065504563 -0.0065504563 1.5861227e-07 1.6243721e-08 2.6496244e-06 -2.1900313e-06 -0.0065504563 0 342400 -0.0065504596 -0.0065504596 1.5498536e-07 1.5542562e-08 2.6124867e-06 -2.1630732e-06 -0.0065504596 0 342500 -0.006550463 -0.006550463 1.5145679e-07 1.4861915e-08 2.5762371e-06 -2.1367286e-06 -0.006550463 0 342600 -0.0065504663 -0.0065504663 1.4802371e-07 1.4201216e-08 2.5408482e-06 -2.1109783e-06 -0.0065504663 0 342700 -0.0065504696 -0.0065504696 1.4468334e-07 1.3559901e-08 2.5062936e-06 -2.0858034e-06 -0.0065504696 0 342800 -0.0065504729 -0.0065504729 1.4143299e-07 1.2937409e-08 2.4725478e-06 -2.0611862e-06 -0.0065504729 0 342895 -0.0065504759 -0.0065504759 1.3842616e-07 1.2362999e-08 2.441216e-06 -2.0383006e-06 -0.0065504759 0 Loop time of 44.1243 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654949600556 -0.00655047588618 -0.00655047591831 Force two-norm initial, final = 7.97452e-05 5.66786e-06 Force max component initial, final = 7.71838e-05 1.34116e-06 Final line search alpha, max atom move = 1 1.34116e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0209 | 1.0209 | 1.0209 | 0.0 | 2.31 Output | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.05 Modify | 0.051683 | 0.051683 | 0.051683 | 0.0 | 0.12 Other | | 2.96 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342895 -0.0065440336 -0.0065440336 0.0087507114 -0.0015255398 -0.00099839406 0.028776068 -0.0065440336 0 342900 -0.0065440552 -0.0065440552 0.0042531115 -0.0027625632 -0.0022718027 0.0177937 -0.0065440552 0 343000 -0.0065441049 -0.0065441049 1.1363382e-06 -5.1111121e-07 2.2083469e-05 -1.8163343e-05 -0.0065441049 0 343100 -0.0065441383 -0.0065441383 1.1580396e-06 3.8023687e-06 2.2421214e-05 -2.2749464e-05 -0.0065441383 0 343200 -0.00654417 -0.00654417 1.2001672e-06 3.7025679e-06 2.165761e-05 -2.1759677e-05 -0.00654417 0 343300 -0.0065442 -0.0065442 1.2343383e-06 3.5994218e-06 2.0929454e-05 -2.0825861e-05 -0.0065442 0 343400 -0.0065442285 -0.0065442285 1.2613727e-06 3.4988952e-06 2.0231694e-05 -1.9946472e-05 -0.0065442285 0 343500 -0.0065442555 -0.0065442555 1.2820264e-06 3.4010002e-06 1.9562868e-05 -1.9117789e-05 -0.0065442555 0 343600 -0.0065442812 -0.0065442812 1.2969846e-06 3.3057259e-06 1.8921601e-05 -1.8336373e-05 -0.0065442812 0 343700 -0.0065443056 -0.0065443056 1.3068678e-06 3.2130542e-06 1.8306594e-05 -1.7599045e-05 -0.0065443056 0 343800 -0.0065443289 -0.0065443289 1.3122381e-06 3.1229596e-06 1.7716618e-05 -1.6902864e-05 -0.0065443289 0 343900 -0.0065443511 -0.0065443511 1.3136044e-06 3.0354114e-06 1.715051e-05 -1.6245108e-05 -0.0065443511 0 344000 -0.0065443723 -0.0065443723 1.3114273e-06 2.9503737e-06 1.6607167e-05 -1.5623259e-05 -0.0065443723 0 344100 -0.0065443926 -0.0065443926 1.3061233e-06 2.8678064e-06 1.6085543e-05 -1.503498e-05 -0.0065443926 0 344200 -0.006544412 -0.006544412 1.2980691e-06 2.7876659e-06 1.5584649e-05 -1.4478107e-05 -0.006544412 0 344300 -0.0065444306 -0.0065444306 1.2876051e-06 2.709906e-06 1.5103543e-05 -1.3950634e-05 -0.0065444306 0 344400 -0.0065444484 -0.0065444484 1.2750387e-06 2.6344779e-06 1.4641335e-05 -1.3450697e-05 -0.0065444484 0 344500 -0.0065444655 -0.0065444655 1.2606474e-06 2.561331e-06 1.4197177e-05 -1.2976566e-05 -0.0065444655 0 344600 -0.0065444819 -0.0065444819 1.2446814e-06 2.4904132e-06 1.3770266e-05 -1.2526635e-05 -0.0065444819 0 344700 -0.0065444977 -0.0065444977 1.2273662e-06 2.4216714e-06 1.3359837e-05 -1.209941e-05 -0.0065444977 0 344800 -0.0065445129 -0.0065445129 1.2089047e-06 2.3550518e-06 1.2965165e-05 -1.1693502e-05 -0.0065445129 0 344900 -0.0065445275 -0.0065445275 1.1894797e-06 2.2905e-06 1.2585558e-05 -1.1307619e-05 -0.0065445275 0 345000 -0.0065445417 -0.0065445417 1.169255e-06 2.2279615e-06 1.2220362e-05 -1.0940558e-05 -0.0065445417 0 345100 -0.0065445553 -0.0065445553 1.148378e-06 2.1673817e-06 1.186895e-05 -1.0591197e-05 -0.0065445553 0 345200 -0.0065445685 -0.0065445685 1.1269806e-06 2.1087063e-06 1.1530729e-05 -1.0258493e-05 -0.0065445685 0 345300 -0.0065445813 -0.0065445813 1.1051809e-06 2.0518815e-06 1.1205132e-05 -9.9414712e-06 -0.0065445813 0 345400 -0.0065445936 -0.0065445936 1.0830842e-06 1.9968536e-06 1.0891622e-05 -9.6392228e-06 -0.0065445936 0 345500 -0.0065446056 -0.0065446056 1.0607847e-06 1.94357e-06 1.0589684e-05 -9.3508996e-06 -0.0065446056 0 345600 -0.0065446172 -0.0065446172 1.0383662e-06 1.8919786e-06 1.0298829e-05 -9.0757095e-06 -0.0065446172 0 345700 -0.0065446285 -0.0065446285 1.0159028e-06 1.8420282e-06 1.0018592e-05 -8.8129121e-06 -0.0065446285 0 345800 -0.0065446394 -0.0065446394 9.9346048e-07 1.7936684e-06 9.7485284e-06 -8.5618153e-06 -0.0065446394 0 345900 -0.0065446501 -0.0065446501 9.7109733e-07 1.74685e-06 9.4882138e-06 -8.3217717e-06 -0.0065446501 0 346000 -0.0065446604 -0.0065446604 9.4886456e-07 1.7015245e-06 9.2372444e-06 -8.0921752e-06 -0.0065446604 0 346100 -0.0065446705 -0.0065446705 9.26807e-07 1.6576449e-06 8.9952346e-06 -7.8724585e-06 -0.0065446705 0 346200 -0.0065446803 -0.0065446803 9.0496387e-07 1.6151649e-06 8.7618164e-06 -7.6620897e-06 -0.0065446803 0 346300 -0.0065446899 -0.0065446899 8.8336918e-07 1.5740395e-06 8.5366387e-06 -7.4605707e-06 -0.0065446899 0 346400 -0.0065446992 -0.0065446992 8.6205235e-07 1.5342247e-06 8.3193661e-06 -7.2674338e-06 -0.0065446992 0 346500 -0.0065447084 -0.0065447084 8.4103858e-07 1.495678e-06 8.1096783e-06 -7.0822405e-06 -0.0065447084 0 346600 -0.0065447173 -0.0065447173 8.2034932e-07 1.4583575e-06 7.9072695e-06 -6.9045791e-06 -0.0065447173 0 346700 -0.006544726 -0.006544726 8.0000262e-07 1.4222229e-06 7.7118475e-06 -6.7340625e-06 -0.006544726 0 346800 -0.0065447345 -0.0065447345 7.8001349e-07 1.3872349e-06 7.5231329e-06 -6.5703274e-06 -0.0065447345 0 346900 -0.0065447428 -0.0065447428 7.6039418e-07 1.3533553e-06 7.340859e-06 -6.4130317e-06 -0.0065447428 0 347000 -0.006544751 -0.006544751 7.4115451e-07 1.3205471e-06 7.1647705e-06 -6.261854e-06 -0.006544751 0 347100 -0.006544759 -0.006544759 7.2230209e-07 1.2887743e-06 6.9946235e-06 -6.1164915e-06 -0.006544759 0 347200 -0.0065447668 -0.0065447668 7.0384255e-07 1.2580021e-06 6.8301846e-06 -5.976659e-06 -0.0065447668 0 347300 -0.0065447745 -0.0065447745 6.857798e-07 1.2281967e-06 6.6712307e-06 -5.842088e-06 -0.0065447745 0 347400 -0.006544782 -0.006544782 6.6811616e-07 1.1993255e-06 6.5175483e-06 -5.7125253e-06 -0.006544782 0 347500 -0.0065447894 -0.0065447894 6.508526e-07 1.1713569e-06 6.3689329e-06 -5.587732e-06 -0.0065447894 0 347600 -0.0065447966 -0.0065447966 6.339888e-07 1.1442602e-06 6.225189e-06 -5.4674828e-06 -0.0065447966 0 347700 -0.0065448038 -0.0065448038 6.1752343e-07 1.1180057e-06 6.0861295e-06 -5.3515649e-06 -0.0065448038 0 347800 -0.0065448108 -0.0065448108 6.0145415e-07 1.0925649e-06 5.951575e-06 -5.2397774e-06 -0.0065448108 0 347900 -0.0065448177 -0.0065448177 5.8577782e-07 1.06791e-06 5.8213539e-06 -5.1319304e-06 -0.0065448177 0 348000 -0.0065448244 -0.0065448244 5.7049053e-07 1.0440142e-06 5.6953018e-06 -5.0278444e-06 -0.0065448244 0 348100 -0.0065448311 -0.0065448311 5.5558777e-07 1.0208516e-06 5.5732613e-06 -4.9273495e-06 -0.0065448311 0 348200 -0.0065448376 -0.0065448376 5.4106448e-07 9.9839729e-07 5.4550813e-06 -4.8302852e-06 -0.0065448376 0 348300 -0.0065448441 -0.0065448441 5.2691509e-07 9.7662707e-07 5.3406174e-06 -4.7364992e-06 -0.0065448441 0 348400 -0.0065448505 -0.0065448505 5.1313367e-07 9.5551761e-07 5.229731e-06 -4.6458475e-06 -0.0065448505 0 348500 -0.0065448567 -0.0065448567 4.9971395e-07 9.3504638e-07 5.1222891e-06 -4.5581936e-06 -0.0065448567 0 348600 -0.0065448629 -0.0065448629 4.8664937e-07 9.1519165e-07 5.0181644e-06 -4.4734079e-06 -0.0065448629 0 348700 -0.006544869 -0.006544869 4.7393313e-07 8.9593241e-07 4.9172348e-06 -4.3913678e-06 -0.006544869 0 348800 -0.0065448749 -0.0065448749 4.6155828e-07 8.7724842e-07 4.8193832e-06 -4.3119568e-06 -0.0065448749 0 348900 -0.0065448809 -0.0065448809 4.4951769e-07 8.591201e-07 4.7244971e-06 -4.2350641e-06 -0.0065448809 0 349000 -0.0065448867 -0.0065448867 4.3780416e-07 8.4152862e-07 4.6324688e-06 -4.160585e-06 -0.0065448867 0 349100 -0.0065448924 -0.0065448924 4.264104e-07 8.2445573e-07 4.5431949e-06 -4.0884194e-06 -0.0065448924 0 349200 -0.0065448981 -0.0065448981 4.1532908e-07 8.0788392e-07 4.4565761e-06 -4.0184728e-06 -0.0065448981 0 349300 -0.0065449037 -0.0065449037 4.0455285e-07 7.917962e-07 4.3725171e-06 -3.9506548e-06 -0.0065449037 0 349400 -0.0065449092 -0.0065449092 3.9407438e-07 7.7617625e-07 4.2909265e-06 -3.8848796e-06 -0.0065449092 0 349500 -0.0065449147 -0.0065449147 3.8388634e-07 7.610083e-07 4.2117165e-06 -3.8210658e-06 -0.0065449147 0 349600 -0.0065449201 -0.0065449201 3.7398148e-07 7.4627714e-07 4.1348027e-06 -3.7591354e-06 -0.0065449201 0 349700 -0.0065449254 -0.0065449254 3.6435258e-07 7.3196813e-07 4.0601042e-06 -3.6990146e-06 -0.0065449254 0 349800 -0.0065449307 -0.0065449307 3.5499251e-07 7.180671e-07 3.9875432e-06 -3.6406328e-06 -0.0065449307 0 349900 -0.0065449359 -0.0065449359 3.4589423e-07 7.0456041e-07 3.9170451e-06 -3.5839228e-06 -0.0065449359 0 350000 -0.006544941 -0.006544941 3.3705078e-07 6.9143491e-07 3.8485379e-06 -3.5288205e-06 -0.006544941 0 350100 -0.0065449461 -0.0065449461 3.284553e-07 6.7867793e-07 3.7819527e-06 -3.4752647e-06 -0.0065449461 0 350200 -0.0065449512 -0.0065449512 3.2010107e-07 6.6627721e-07 3.7172232e-06 -3.4231973e-06 -0.0065449512 0 350300 -0.0065449561 -0.0065449561 3.1198145e-07 6.5422097e-07 3.6542857e-06 -3.3725624e-06 -0.0065449561 0 350400 -0.0065449611 -0.0065449611 3.0408997e-07 6.4249782e-07 3.593079e-06 -3.3233069e-06 -0.0065449611 0 350500 -0.0065449659 -0.0065449659 2.9642025e-07 6.3109679e-07 3.533544e-06 -3.27538e-06 -0.0065449659 0 350600 -0.0065449707 -0.0065449707 2.8896606e-07 6.2000729e-07 3.4756242e-06 -3.2287333e-06 -0.0065449707 0 350700 -0.0065449755 -0.0065449755 2.8172129e-07 6.0921913e-07 3.419265e-06 -3.1833203e-06 -0.0065449755 0 350800 -0.0065449802 -0.0065449802 2.7467997e-07 5.9872246e-07 3.3644141e-06 -3.1390967e-06 -0.0065449802 0 350900 -0.0065449849 -0.0065449849 2.6783629e-07 5.8850778e-07 3.3110211e-06 -3.09602e-06 -0.0065449849 0 351000 -0.0065449895 -0.0065449895 2.6118454e-07 5.7856595e-07 3.2590373e-06 -3.0540497e-06 -0.0065449895 0 351100 -0.0065449941 -0.0065449941 2.5471916e-07 5.6888811e-07 3.2084163e-06 -3.0131469e-06 -0.0065449941 0 351200 -0.0065449986 -0.0065449986 2.4843474e-07 5.5946577e-07 3.1591129e-06 -2.9732744e-06 -0.0065449986 0 351300 -0.0065450031 -0.0065450031 2.4232601e-07 5.5029071e-07 3.111084e-06 -2.9343967e-06 -0.0065450031 0 351400 -0.0065450075 -0.0065450075 2.3638782e-07 5.4135498e-07 3.0642879e-06 -2.8964794e-06 -0.0065450075 0 351500 -0.0065450119 -0.0065450119 2.3061515e-07 5.3265096e-07 3.0186846e-06 -2.8594901e-06 -0.0065450119 0 351600 -0.0065450163 -0.0065450163 2.2500314e-07 5.2417125e-07 2.9742354e-06 -2.8233973e-06 -0.0065450163 0 351700 -0.0065450206 -0.0065450206 2.1954703e-07 5.1590876e-07 2.9309032e-06 -2.7881709e-06 -0.0065450206 0 351800 -0.0065450249 -0.0065450249 2.1424222e-07 5.078566e-07 2.8886521e-06 -2.7537821e-06 -0.0065450249 0 351900 -0.0065450291 -0.0065450291 2.0908422e-07 5.0000815e-07 2.8474477e-06 -2.7202032e-06 -0.0065450291 0 352000 -0.0065450333 -0.0065450333 2.0406867e-07 4.9235702e-07 2.8072567e-06 -2.6874077e-06 -0.0065450333 0 352100 -0.0065450375 -0.0065450375 1.9919134e-07 4.8489703e-07 2.7680472e-06 -2.6553702e-06 -0.0065450375 0 352200 -0.0065450416 -0.0065450416 1.944481e-07 4.7762224e-07 2.7297881e-06 -2.624066e-06 -0.0065450416 0 352300 -0.0065450457 -0.0065450457 1.8983497e-07 4.7052689e-07 2.6924498e-06 -2.5934717e-06 -0.0065450457 0 352400 -0.0065450498 -0.0065450498 1.8534806e-07 4.6360543e-07 2.6560035e-06 -2.5635648e-06 -0.0065450498 0 352500 -0.0065450538 -0.0065450538 1.8098361e-07 4.5685252e-07 2.6204218e-06 -2.5343234e-06 -0.0065450538 0 352600 -0.0065450578 -0.0065450578 1.7673796e-07 4.5026297e-07 2.5856777e-06 -2.5057268e-06 -0.0065450578 0 352700 -0.0065450618 -0.0065450618 1.7260756e-07 4.4383181e-07 2.5517457e-06 -2.4777549e-06 -0.0065450618 0 352800 -0.0065450657 -0.0065450657 1.6858898e-07 4.375542e-07 2.518601e-06 -2.4503883e-06 -0.0065450657 0 352895 -0.0065450694 -0.0065450694 1.6487185e-07 4.3172846e-07 2.4878209e-06 -2.4249338e-06 -0.0065450694 0 Loop time of 44.1021 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065440336088 -0.00654506933756 -0.00654506937632 Force two-norm initial, final = 7.86544e-05 6.22592e-06 Force max component initial, final = 7.60726e-05 1.41531e-06 Final line search alpha, max atom move = 1 1.41531e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.906 | 39.906 | 39.906 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0847 | 1.0847 | 1.0847 | 0.0 | 2.46 Output | 0.040087 | 0.040087 | 0.040087 | 0.0 | 0.09 Modify | 0.051486 | 0.051486 | 0.051486 | 0.0 | 0.12 Other | | 3.02 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352895 -0.0065392894 -0.0065392894 0.0079727586 -0.0024536254 -0.0005950687 0.02696697 -0.0065392894 0 352900 -0.0065393085 -0.0065393085 0.0038799495 -0.0032630183 -0.001805324 0.016708191 -0.0065393085 0 353000 -0.0065393532 -0.0065393532 1.7878863e-06 1.9720624e-06 2.1459969e-05 -1.8068372e-05 -0.0065393532 0 353100 -0.0065393835 -0.0065393835 1.7730581e-06 7.002815e-06 2.0617589e-05 -2.230123e-05 -0.0065393835 0 353200 -0.0065394122 -0.0065394122 1.7810234e-06 6.7917429e-06 1.9920853e-05 -2.1369526e-05 -0.0065394122 0 353264 -0.0065394295 -0.0065394295 1.7830978e-06 6.6574726e-06 1.950074e-05 -2.080892e-05 -0.0065394295 0 Loop time of 1.61612 on 1 procs for 369 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653928936165 -0.00653942951119 -0.00653942951119 Force two-norm initial, final = 7.39704e-05 1.64599e-05 Force max component initial, final = 7.13308e-05 5.406e-06 Final line search alpha, max atom move = 0.5 2.703e-06 Iterations, force evaluations = 369 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 1.67 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.03 Other | | 0.1587 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353264 -0.0065334493 -0.0065334493 0.0082086917 -0.0026671527 -0.00038315719 0.027676385 -0.0065334493 0 353300 -0.0065335155 -0.0065335155 5.1147317e-05 -0.00066185632 -0.00031881487 0.0011341131 -0.0065335155 0 353400 -0.0065336069 -0.0065336069 3.2469836e-07 1.8105765e-05 3.9787798e-05 -5.6919469e-05 -0.0065336069 0 353500 -0.0065336925 -0.0065336925 5.7926426e-07 1.8122204e-05 3.798702e-05 -5.4371431e-05 -0.0065336925 0 353600 -0.0065337727 -0.0065337727 8.0342324e-07 1.7470638e-05 3.6523391e-05 -5.1583759e-05 -0.0065337727 0 353700 -0.006533848 -0.006533848 9.9788814e-07 1.6845533e-05 3.5131289e-05 -4.8983158e-05 -0.006533848 0 353800 -0.0065339188 -0.0065339188 1.1657596e-06 1.6246967e-05 3.3805536e-05 -4.6555225e-05 -0.0065339188 0 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3.9941516e-06 8.0809401e-06 -9.2806262e-06 -0.0065352392 0 358600 -0.0065352516 -0.0065352516 9.0635765e-07 3.9010201e-06 7.8940762e-06 -9.0760234e-06 -0.0065352516 0 358700 -0.0065352639 -0.0065352639 8.8184261e-07 3.8109967e-06 7.7135241e-06 -8.878993e-06 -0.0065352639 0 358800 -0.0065352759 -0.0065352759 8.5793898e-07 3.7239598e-06 7.5390298e-06 -8.6891726e-06 -0.0065352759 0 358900 -0.0065352878 -0.0065352878 8.3464107e-07 3.6397929e-06 7.3703508e-06 -8.5062205e-06 -0.0065352878 0 359000 -0.0065352994 -0.0065352994 8.1194201e-07 3.5583848e-06 7.2072553e-06 -8.3298141e-06 -0.0065352994 0 359100 -0.0065353108 -0.0065353108 7.89834e-07 3.4796288e-06 7.0495221e-06 -8.1596489e-06 -0.0065353108 0 359200 -0.0065353221 -0.0065353221 7.6830835e-07 3.4034227e-06 6.8969398e-06 -7.9954375e-06 -0.0065353221 0 359300 -0.0065353332 -0.0065353332 7.473557e-07 3.3296687e-06 6.7493063e-06 -7.8369079e-06 -0.0065353332 0 359400 -0.0065353441 -0.0065353441 7.2696609e-07 3.2582732e-06 6.6064284e-06 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360400 -0.0065354448 -0.0065354448 5.5159904e-07 2.6560417e-06 5.402275e-06 -6.4035195e-06 -0.0065354448 0 360500 -0.0065354541 -0.0065354541 5.3666014e-07 2.6054211e-06 5.3011161e-06 -6.2965568e-06 -0.0065354541 0 360600 -0.0065354634 -0.0065354634 5.2214691e-07 2.5562978e-06 5.2029528e-06 -6.1928099e-06 -0.0065354634 0 360700 -0.0065354725 -0.0065354725 5.0804797e-07 2.5086178e-06 5.1076757e-06 -6.0921496e-06 -0.0065354725 0 360800 -0.0065354815 -0.0065354815 4.9435205e-07 2.4623291e-06 5.0151797e-06 -5.9944526e-06 -0.0065354815 0 360900 -0.0065354904 -0.0065354904 4.8104807e-07 2.417382e-06 4.9253642e-06 -5.899602e-06 -0.0065354904 0 361000 -0.0065354992 -0.0065354992 4.6812514e-07 2.3737287e-06 4.8381327e-06 -5.807486e-06 -0.0065354992 0 361100 -0.0065355079 -0.0065355079 4.5557252e-07 2.3313233e-06 4.7533927e-06 -5.7179985e-06 -0.0065355079 0 361200 -0.0065355164 -0.0065355164 4.4337975e-07 2.2901218e-06 4.6710555e-06 -5.631038e-06 -0.0065355164 0 361300 -0.0065355249 -0.0065355249 4.3153648e-07 2.2500818e-06 4.5910358e-06 -5.5465082e-06 -0.0065355249 0 361400 -0.0065355333 -0.0065355333 4.2003266e-07 2.2111628e-06 4.5132519e-06 -5.4643168e-06 -0.0065355333 0 361500 -0.0065355416 -0.0065355416 4.0885842e-07 2.1733258e-06 4.4376254e-06 -5.384376e-06 -0.0065355416 0 361600 -0.0065355498 -0.0065355498 3.9800413e-07 2.1365333e-06 4.364081e-06 -5.3066019e-06 -0.0065355498 0 361700 -0.006535558 -0.006535558 3.8746039e-07 2.1007492e-06 4.2925464e-06 -5.2309145e-06 -0.006535558 0 361800 -0.006535566 -0.006535566 3.7721801e-07 2.0659391e-06 4.2229522e-06 -5.1572373e-06 -0.006535566 0 361900 -0.006535574 -0.006535574 3.6726804e-07 2.0320696e-06 4.1552317e-06 -5.0854971e-06 -0.006535574 0 362000 -0.0065355818 -0.0065355818 3.5760178e-07 1.9991087e-06 4.0893209e-06 -5.0156243e-06 -0.0065355818 0 362100 -0.0065355896 -0.0065355896 3.4821074e-07 1.9670258e-06 4.0251582e-06 -4.9475518e-06 -0.0065355896 0 362200 -0.0065355973 -0.0065355973 3.3908664e-07 1.9357914e-06 3.9626846e-06 -4.881216e-06 -0.0065355973 0 362300 -0.006535605 -0.006535605 3.3022145e-07 1.9053769e-06 3.9018431e-06 -4.8165557e-06 -0.006535605 0 362400 -0.0065356125 -0.0065356125 3.2160736e-07 1.8757552e-06 3.8425793e-06 -4.7535124e-06 -0.0065356125 0 362500 -0.00653562 -0.00653562 3.1323678e-07 1.8468999e-06 3.7848405e-06 -4.6920301e-06 -0.00653562 0 362600 -0.0065356274 -0.0065356274 3.0510232e-07 1.8187857e-06 3.7285764e-06 -4.6320551e-06 -0.0065356274 0 362700 -0.0065356348 -0.0065356348 2.9719679e-07 1.7913884e-06 3.6737382e-06 -4.5735362e-06 -0.0065356348 0 362800 -0.0065356421 -0.0065356421 2.8951327e-07 1.7646845e-06 3.6202794e-06 -4.516424e-06 -0.0065356421 0 362900 -0.0065356493 -0.0065356493 2.8204498e-07 1.7386514e-06 3.5681549e-06 -4.4606714e-06 -0.0065356493 0 363000 -0.0065356564 -0.0065356564 2.7478537e-07 1.7132676e-06 3.5173216e-06 -4.4062331e-06 -0.0065356564 0 363100 -0.0065356635 -0.0065356635 2.6772809e-07 1.6885122e-06 3.4677378e-06 -4.3530657e-06 -0.0065356635 0 363200 -0.0065356705 -0.0065356705 2.6086695e-07 1.664365e-06 3.4193635e-06 -4.3011276e-06 -0.0065356705 0 363264 -0.006535675 -0.006535675 2.56576e-07 1.649221e-06 3.3890208e-06 -4.2685138e-06 -0.006535675 0 Loop time of 44.1296 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653344928681 -0.00653567490708 -0.00653567497652 Force two-norm initial, final = 8.0057e-05 8.33281e-06 Force max component initial, final = 7.32423e-05 1.93353e-06 Final line search alpha, max atom move = 1 1.93353e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.666 | 39.666 | 39.666 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.34 Output | 0.019788 | 0.019788 | 0.019788 | 0.0 | 0.04 Modify | 0.072026 | 0.072026 | 0.072026 | 0.0 | 0.16 Other | | 3.339 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363264 -0.006531353 -0.006531353 0.0061252304 -0.0027363672 -0.0001591705 0.021271229 -0.006531353 0 363300 -0.0065313821 -0.0065313821 4.0563864e-05 -0.00056378446 -0.00022385057 0.00090932662 -0.0065313821 0 363400 -0.006531409 -0.006531409 2.3318541e-06 1.0433119e-05 1.7802124e-05 -2.123968e-05 -0.006531409 0 363500 -0.0065314347 -0.0065314347 2.293953e-06 1.0726098e-05 1.6931053e-05 -2.0775292e-05 -0.0065314347 0 363600 -0.0065314594 -0.0065314594 2.2557928e-06 1.0387573e-05 1.6385511e-05 -2.0005706e-05 -0.0065314594 0 363700 -0.0065314831 -0.0065314831 2.2157434e-06 1.0061193e-05 1.5863524e-05 -1.9277487e-05 -0.0065314831 0 363800 -0.0065315058 -0.0065315058 2.1741533e-06 9.7477109e-06 1.5362844e-05 -1.8588095e-05 -0.0065315058 0 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-5.1076228e-06 -0.0065321775 0 Loop time of 27.0638 on 1 procs for 6123 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653135301108 -0.0065321775455 -0.0065321775455 Force two-norm initial, final = 5.92613e-05 8.73827e-06 Force max component initial, final = 5.63237e-05 1.939e-06 Final line search alpha, max atom move = 0.5 9.69499e-07 Iterations, force evaluations = 6123 6124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.784 | 24.784 | 24.784 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46594 | 0.46594 | 0.46594 | 0.0 | 1.72 Output | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.01 Modify | 0.063671 | 0.063671 | 0.063671 | 0.0 | 0.24 Other | | 1.748 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369387 -0.006527959 -0.006527959 0.0060932354 -0.0015126623 4.9433486e-05 0.019742935 -0.006527959 0 369400 -0.0065279766 -0.0065279766 0.00095090891 -0.0018707899 -0.0011110177 0.0058345343 -0.0065279766 0 369500 -0.0065280031 -0.0065280031 2.4753522e-06 9.8466358e-06 1.6136153e-05 -1.8556732e-05 -0.0065280031 0 369600 -0.006528027 -0.006528027 2.4170868e-06 1.152954e-05 1.541224e-05 -1.969052e-05 -0.006528027 0 369700 -0.0065280499 -0.0065280499 2.3681248e-06 1.1173094e-05 1.4926069e-05 -1.8994789e-05 -0.0065280499 0 369800 -0.006528072 -0.006528072 2.3182943e-06 1.0827494e-05 1.4462176e-05 -1.8334787e-05 -0.006528072 0 369900 -0.0065280933 -0.0065280933 2.2678459e-06 1.0495549e-05 1.4016935e-05 -1.7708947e-05 -0.0065280933 0 370000 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-0.0065288259 0 376500 -0.0065288332 -0.0065288332 3.5536268e-07 2.3875283e-06 3.2163854e-06 -4.5378257e-06 -0.0065288332 0 376600 -0.0065288404 -0.0065288404 3.4552759e-07 2.3519098e-06 3.1690532e-06 -4.4843802e-06 -0.0065288404 0 376700 -0.0065288476 -0.0065288476 3.3597741e-07 2.3172197e-06 3.1229501e-06 -4.4322376e-06 -0.0065288476 0 376800 -0.0065288547 -0.0065288547 3.2670318e-07 2.283427e-06 3.0780353e-06 -4.3813528e-06 -0.0065288547 0 376900 -0.0065288617 -0.0065288617 3.1769622e-07 2.250502e-06 3.0342696e-06 -4.3316829e-06 -0.0065288617 0 377000 -0.0065288687 -0.0065288687 3.0894813e-07 2.2184163e-06 2.9916149e-06 -4.2831868e-06 -0.0065288687 0 377100 -0.0065288757 -0.0065288757 3.0045076e-07 2.1871423e-06 2.950035e-06 -4.235825e-06 -0.0065288757 0 377200 -0.0065288826 -0.0065288826 2.9219623e-07 2.1566535e-06 2.9094948e-06 -4.1895597e-06 -0.0065288826 0 377300 -0.0065288894 -0.0065288894 2.8417691e-07 2.1269246e-06 2.8699606e-06 -4.1443545e-06 -0.0065288894 0 377400 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2.1540845e-07 1.8664519e-06 2.5233642e-06 -3.7435908e-06 -0.0065289553 0 378400 -0.0065289617 -0.0065289617 2.0953816e-07 1.8436454e-06 2.4929955e-06 -3.7080265e-06 -0.0065289617 0 378500 -0.006528968 -0.006528968 2.0382871e-07 1.821357e-06 2.463313e-06 -3.6731839e-06 -0.006528968 0 378600 -0.0065289742 -0.0065289742 1.9827514e-07 1.7995711e-06 2.4342959e-06 -3.6390416e-06 -0.0065289742 0 378700 -0.0065289805 -0.0065289805 1.9287266e-07 1.7782725e-06 2.405924e-06 -3.6055785e-06 -0.0065289805 0 378800 -0.0065289867 -0.0065289867 1.8761662e-07 1.7574465e-06 2.3781781e-06 -3.5727747e-06 -0.0065289867 0 378900 -0.0065289928 -0.0065289928 1.8250256e-07 1.737079e-06 2.3510394e-06 -3.5406108e-06 -0.0065289928 0 379000 -0.0065289989 -0.0065289989 1.7752611e-07 1.7171564e-06 2.32449e-06 -3.5090681e-06 -0.0065289989 0 379100 -0.006529005 -0.006529005 1.7268309e-07 1.6976656e-06 2.2985124e-06 -3.4781288e-06 -0.006529005 0 379200 -0.006529011 -0.006529011 1.6796943e-07 1.6785938e-06 2.2730899e-06 -3.4477754e-06 -0.006529011 0 379300 -0.0065290171 -0.0065290171 1.6338122e-07 1.6599289e-06 2.2482063e-06 -3.4179915e-06 -0.0065290171 0 379387 -0.0065290222 -0.0065290222 1.5948856e-07 1.6440121e-06 2.2269836e-06 -3.39253e-06 -0.0065290222 0 Loop time of 44.0137 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652795904811 -0.00652902218876 -0.00652902224832 Force two-norm initial, final = 5.48848e-05 7.7169e-06 Force max component initial, final = 5.22992e-05 1.55798e-06 Final line search alpha, max atom move = 1 1.55798e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1543 | 1.1543 | 1.1543 | 0.0 | 2.62 Output | 0.044098 | 0.044098 | 0.044098 | 0.0 | 0.10 Modify | 0.067979 | 0.067979 | 0.067979 | 0.0 | 0.15 Other | | 3.392 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379387 -0.0065261635 -0.0065261635 0.0041951736 -0.0018098164 3.178302e-06 0.014392159 -0.0065261635 0 379400 -0.0065261732 -0.0065261732 0.00065700042 -0.0015985034 -0.00073983814 0.0043093428 -0.0065261732 0 379500 -0.0065261891 -0.0065261891 2.2090011e-06 7.2499816e-06 1.134068e-05 -1.1963658e-05 -0.0065261891 0 379600 -0.0065262036 -0.0065262036 2.1460448e-06 8.886865e-06 1.0490899e-05 -1.293963e-05 -0.0065262036 0 379700 -0.0065262176 -0.0065262176 2.0911642e-06 8.6295504e-06 1.0179803e-05 -1.2535861e-05 -0.0065262176 0 379800 -0.0065262312 -0.0065262312 2.036994e-06 8.3785334e-06 9.8834874e-06 -1.2151039e-05 -0.0065262312 0 379900 -0.0065262444 -0.0065262444 1.983604e-06 8.1369661e-06 9.598423e-06 -1.1784577e-05 -0.0065262444 0 380000 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1.8203231e-07 1.624975e-06 1.9343916e-06 -3.0132697e-06 -0.0065268716 0 388400 -0.0065268769 -0.0065268769 1.770711e-07 1.6067677e-06 1.9129434e-06 -2.9884978e-06 -0.0065268769 0 388500 -0.0065268821 -0.0065268821 1.7224292e-07 1.5889631e-06 1.891968e-06 -2.9642024e-06 -0.0065268821 0 388600 -0.0065268872 -0.0065268872 1.6754367e-07 1.5715493e-06 1.8714512e-06 -2.9403695e-06 -0.0065268872 0 388700 -0.0065268924 -0.0065268924 1.6296948e-07 1.5545147e-06 1.8513796e-06 -2.9169858e-06 -0.0065268924 0 388800 -0.0065268975 -0.0065268975 1.5851655e-07 1.5378481e-06 1.8317399e-06 -2.8940383e-06 -0.0065268975 0 388900 -0.0065269026 -0.0065269026 1.5418122e-07 1.5215387e-06 1.8125196e-06 -2.8715146e-06 -0.0065269026 0 389000 -0.0065269077 -0.0065269077 1.4995995e-07 1.505576e-06 1.7937063e-06 -2.8494025e-06 -0.0065269077 0 389100 -0.0065269127 -0.0065269127 1.4584932e-07 1.4899501e-06 1.7752883e-06 -2.8276904e-06 -0.0065269127 0 389200 -0.0065269177 -0.0065269177 1.41846e-07 1.4746511e-06 1.7572542e-06 -2.8063672e-06 -0.0065269177 0 389300 -0.0065269227 -0.0065269227 1.3794681e-07 1.4596697e-06 1.7395928e-06 -2.7854221e-06 -0.0065269227 0 389387 -0.006526927 -0.006526927 1.3463679e-07 1.4468871e-06 1.7245224e-06 -2.7674992e-06 -0.006526927 0 Loop time of 44.0179 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065261634776 -0.00652692698879 -0.0065269270384 Force two-norm initial, final = 4.04167e-05 7.04365e-06 Force max component initial, final = 3.81415e-05 1.35011e-06 Final line search alpha, max atom move = 1 1.35011e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.48 Output | 0.0033994 | 0.0033994 | 0.0033994 | 0.0 | 0.01 Modify | 0.088125 | 0.088125 | 0.088125 | 0.0 | 0.20 Other | | 2.918 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389387 -0.0065248311 -0.0065248311 0.0031193312 -0.0013795736 3.5999252e-05 0.010701568 -0.0065248311 0 389400 -0.0065248367 -0.0065248367 0.000489475 -0.0012021412 -0.00053660577 0.0032071719 -0.0065248367 0 389500 -0.0065248473 -0.0065248473 1.8632863e-06 5.742406e-06 8.2079085e-06 -8.3604557e-06 -0.0065248473 0 389600 -0.0065248571 -0.0065248571 1.8076455e-06 6.9865846e-06 7.5719106e-06 -9.1355586e-06 -0.0065248571 0 389700 -0.0065248666 -0.0065248666 1.7583092e-06 6.7954593e-06 7.3596783e-06 -8.8802101e-06 -0.0065248666 0 389800 -0.0065248759 -0.0065248759 1.7100458e-06 6.6086414e-06 7.1574223e-06 -8.6359262e-06 -0.0065248759 0 389900 -0.006524885 -0.006524885 1.6628634e-06 6.4285723e-06 6.9625056e-06 -8.4024878e-06 -0.006524885 0 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1.4156213e-06 1.5411406e-06 -2.4777506e-06 -0.0065253704 0 398400 -0.0065253747 -0.0065253747 1.5546033e-07 1.4008525e-06 1.5251572e-06 -2.4596287e-06 -0.0065253747 0 398500 -0.0065253791 -0.0065253791 1.5135926e-07 1.386402e-06 1.5095177e-06 -2.4418419e-06 -0.0065253791 0 398600 -0.0065253834 -0.0065253834 1.4736398e-07 1.3722605e-06 1.494212e-06 -2.4243805e-06 -0.0065253834 0 398700 -0.0065253877 -0.0065253877 1.4347134e-07 1.3584191e-06 1.4792303e-06 -2.4072354e-06 -0.0065253877 0 398800 -0.006525392 -0.006525392 1.3967832e-07 1.344869e-06 1.4645635e-06 -2.3903976e-06 -0.006525392 0 398900 -0.0065253963 -0.0065253963 1.3598198e-07 1.3316019e-06 1.4502024e-06 -2.3738584e-06 -0.0065253963 0 399000 -0.0065254006 -0.0065254006 1.3237947e-07 1.3186098e-06 1.4361383e-06 -2.3576097e-06 -0.0065254006 0 399100 -0.0065254048 -0.0065254048 1.2886808e-07 1.3058847e-06 1.4223628e-06 -2.3416432e-06 -0.0065254048 0 399200 -0.006525409 -0.006525409 1.254451e-07 1.2934191e-06 1.4088675e-06 -2.3259514e-06 -0.006525409 0 399300 -0.0065254132 -0.0065254132 1.2210798e-07 1.2812058e-06 1.3956448e-06 -2.3105266e-06 -0.0065254132 0 399387 -0.0065254169 -0.0065254169 1.1927258e-07 1.2707798e-06 1.3843567e-06 -2.2973187e-06 -0.0065254169 0 Loop time of 43.9037 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652483108249 -0.00652541682709 -0.00652541686891 Force two-norm initial, final = 3.03638e-05 6.46713e-06 Force max component initial, final = 2.83697e-05 1.1954e-06 Final line search alpha, max atom move = 1 1.1954e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.613 | 39.613 | 39.613 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0068 | 1.0068 | 1.0068 | 0.0 | 2.29 Output | 0.0034916 | 0.0034916 | 0.0034916 | 0.0 | 0.01 Modify | 0.051646 | 0.051646 | 0.051646 | 0.0 | 0.12 Other | | 3.229 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399387 -0.0065240258 -0.0065240258 0.0020936952 -0.00092348848 4.8934721e-05 0.0071556393 -0.0065240258 0 399400 -0.0065240286 -0.0065240286 0.00032907269 -0.0008065724 -0.00035134713 0.0021451376 -0.0065240286 0 399500 -0.0065240355 -0.0065240355 1.387714e-06 4.1541997e-06 5.5528471e-06 -5.5439049e-06 -0.0065240355 0 399600 -0.006524042 -0.006524042 1.3454067e-06 4.9987491e-06 5.1287956e-06 -6.0913246e-06 -0.006524042 0 399700 -0.0065240485 -0.0065240485 1.3074444e-06 4.8722224e-06 4.9956243e-06 -5.9455136e-06 -0.0065240485 0 399800 -0.0065240548 -0.0065240548 1.2704943e-06 4.7482862e-06 4.8686039e-06 -5.8054072e-06 -0.0065240548 0 399900 -0.006524061 -0.006524061 1.234539e-06 4.6286216e-06 4.7459733e-06 -5.6709778e-06 -0.006524061 0 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-0.0065244682 0 409300 -0.0065244717 -0.0065244717 9.4994801e-08 1.0663404e-06 1.0959422e-06 -1.8772983e-06 -0.0065244717 0 409387 -0.0065244747 -0.0065244747 9.2817135e-08 1.0585434e-06 1.0879488e-06 -1.8680407e-06 -0.0065244747 0 Loop time of 43.8745 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652402582423 -0.00652447466626 -0.00652447470115 Force two-norm initial, final = 2.08336e-05 5.90639e-06 Force max component initial, final = 1.8974e-05 1.04679e-06 Final line search alpha, max atom move = 1 1.04679e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.147 | 39.147 | 39.147 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1413 | 1.1413 | 1.1413 | 0.0 | 2.60 Output | 0.023822 | 0.023822 | 0.023822 | 0.0 | 0.05 Modify | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.29 Other | | 3.433 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409387 -0.0065235109 -0.0065235109 0.0014536871 0.00015347762 0.000261455 0.0039461288 -0.0065235109 0 409400 -0.006523512 -0.006523512 0.00022786422 -0.00024565724 -0.00019404544 0.0011232953 -0.006523512 0 409500 -0.0065235165 -0.0065235165 8.4590528e-07 2.9034383e-06 3.055967e-06 -3.4216894e-06 -0.0065235165 0 409600 -0.0065235208 -0.0065235208 8.2014726e-07 3.0787649e-06 3.079138e-06 -3.6974611e-06 -0.0065235208 0 409700 -0.0065235251 -0.0065235251 7.9666353e-07 3.0091381e-06 3.0091107e-06 -3.6282582e-06 -0.0065235251 0 409800 -0.0065235294 -0.0065235294 7.7386951e-07 2.9415232e-06 2.9415135e-06 -3.5614282e-06 -0.0065235294 0 409900 -0.0065235336 -0.0065235336 7.5174618e-07 2.8761113e-06 2.8761198e-06 -3.4969926e-06 -0.0065235336 0 410000 -0.0065235378 -0.0065235378 7.3027533e-07 2.8128224e-06 2.8128486e-06 -3.434845e-06 -0.0065235378 0 410100 -0.006523542 -0.006523542 7.0943902e-07 2.7515792e-06 2.7516223e-06 -3.3748844e-06 -0.006523542 0 410200 -0.0065235461 -0.0065235461 6.8921959e-07 2.6923072e-06 2.6923666e-06 -3.317015e-06 -0.0065235461 0 410300 -0.0065235502 -0.0065235502 6.6959969e-07 2.6349348e-06 2.63501e-06 -3.2611458e-06 -0.0065235502 0 410400 -0.0065235543 -0.0065235543 6.505623e-07 2.5793934e-06 2.5794838e-06 -3.2071903e-06 -0.0065235543 0 410500 -0.0065235583 -0.0065235583 6.3209073e-07 2.5256168e-06 2.5257219e-06 -3.1550665e-06 -0.0065235583 0 410600 -0.0065235623 -0.0065235623 6.1416862e-07 2.4735415e-06 2.4736607e-06 -3.1046964e-06 -0.0065235623 0 410700 -0.0065235663 -0.0065235663 5.9677999e-07 2.4231064e-06 2.4232393e-06 -3.0560058e-06 -0.0065235663 0 410800 -0.0065235702 -0.0065235702 5.7990917e-07 2.3742529e-06 2.3743988e-06 -3.0089242e-06 -0.0065235702 0 410900 -0.0065235741 -0.0065235741 5.6354089e-07 2.3269243e-06 2.3270829e-06 -2.9633845e-06 -0.0065235741 0 411000 -0.006523578 -0.006523578 5.4766022e-07 2.2810663e-06 2.2812373e-06 -2.9193229e-06 -0.006523578 0 411100 -0.0065235819 -0.0065235819 5.322526e-07 2.2366269e-06 2.2368096e-06 -2.8766786e-06 -0.0065235819 0 411200 -0.0065235858 -0.0065235858 5.1730384e-07 2.1935556e-06 2.1937497e-06 -2.8353937e-06 -0.0065235858 0 411300 -0.0065235896 -0.0065235896 5.0280009e-07 2.1518041e-06 2.1520093e-06 -2.7954131e-06 -0.0065235896 0 411400 -0.0065235934 -0.0065235934 4.8872789e-07 2.111326e-06 2.1115418e-06 -2.7566841e-06 -0.0065235934 0 411500 -0.0065235972 -0.0065235972 4.7507409e-07 2.0720765e-06 2.0723025e-06 -2.7191568e-06 -0.0065235972 0 411600 -0.006523601 -0.006523601 4.6182594e-07 2.0340126e-06 2.0342484e-06 -2.6827832e-06 -0.006523601 0 411700 -0.0065236047 -0.0065236047 4.4897102e-07 1.9970928e-06 1.9973381e-06 -2.6475179e-06 -0.0065236047 0 411800 -0.0065236084 -0.0065236084 4.3649724e-07 1.9612772e-06 1.9615318e-06 -2.6133173e-06 -0.0065236084 0 411900 -0.0065236121 -0.0065236121 4.2439288e-07 1.9265276e-06 1.9267909e-06 -2.5801399e-06 -0.0065236121 0 412000 -0.0065236158 -0.0065236158 4.1264654e-07 1.8928069e-06 1.8930788e-06 -2.547946e-06 -0.0065236158 0 412100 -0.0065236195 -0.0065236195 4.0124713e-07 1.8600796e-06 1.8603597e-06 -2.5166979e-06 -0.0065236195 0 412200 -0.0065236231 -0.0065236231 3.901839e-07 1.8283115e-06 1.8285995e-06 -2.4863593e-06 -0.0065236231 0 412300 -0.0065236268 -0.0065236268 3.7944641e-07 1.7974696e-06 1.7977653e-06 -2.4568957e-06 -0.0065236268 0 412400 -0.0065236304 -0.0065236304 3.6902454e-07 1.7675222e-06 1.7678253e-06 -2.428274e-06 -0.0065236304 0 412500 -0.006523634 -0.006523634 3.5890845e-07 1.7384388e-06 1.7387491e-06 -2.4004625e-06 -0.006523634 0 412600 -0.0065236376 -0.0065236376 3.4908861e-07 1.71019e-06 1.7105071e-06 -2.3734312e-06 -0.0065236376 0 412700 -0.0065236412 -0.0065236412 3.3955577e-07 1.6827473e-06 1.683071e-06 -2.347151e-06 -0.0065236412 0 412800 -0.0065236447 -0.0065236447 3.3030098e-07 1.6560835e-06 1.6564136e-06 -2.3215942e-06 -0.0065236447 0 412900 -0.0065236483 -0.0065236483 3.2131555e-07 1.6301724e-06 1.6305087e-06 -2.2967345e-06 -0.0065236483 0 413000 -0.0065236518 -0.0065236518 3.1259104e-07 1.6049886e-06 1.6053308e-06 -2.2725463e-06 -0.0065236518 0 413100 -0.0065236553 -0.0065236553 3.041193e-07 1.5805077e-06 1.5808556e-06 -2.2490054e-06 -0.0065236553 0 413200 -0.0065236588 -0.0065236588 2.9589244e-07 1.5567062e-06 1.5570597e-06 -2.2260886e-06 -0.0065236588 0 413300 -0.0065236623 -0.0065236623 2.8790278e-07 1.5335615e-06 1.5339203e-06 -2.2037734e-06 -0.0065236623 0 413400 -0.0065236657 -0.0065236657 2.801429e-07 1.5110517e-06 1.5114156e-06 -2.1820386e-06 -0.0065236657 0 413500 -0.0065236692 -0.0065236692 2.7260561e-07 1.4891558e-06 1.4895246e-06 -2.1608636e-06 -0.0065236692 0 413600 -0.0065236726 -0.0065236726 2.6528398e-07 1.4678535e-06 1.4682271e-06 -2.1402287e-06 -0.0065236726 0 413700 -0.0065236761 -0.0065236761 2.5817124e-07 1.4471253e-06 1.4475035e-06 -2.1201151e-06 -0.0065236761 0 413800 -0.0065236795 -0.0065236795 2.5126088e-07 1.4269524e-06 1.427335e-06 -2.1005047e-06 -0.0065236795 0 413900 -0.0065236829 -0.0065236829 2.4454658e-07 1.4073165e-06 1.4077034e-06 -2.0813802e-06 -0.0065236829 0 414000 -0.0065236863 -0.0065236863 2.3802222e-07 1.3882003e-06 1.3885912e-06 -2.0627248e-06 -0.0065236863 0 414100 -0.0065236896 -0.0065236896 2.316819e-07 1.3695867e-06 1.3699816e-06 -2.0445226e-06 -0.0065236896 0 414200 -0.006523693 -0.006523693 2.2551987e-07 1.3514595e-06 1.3518583e-06 -2.0267582e-06 -0.006523693 0 414300 -0.0065236964 -0.0065236964 2.195306e-07 1.3338031e-06 1.3342055e-06 -2.0094169e-06 -0.0065236964 0 414400 -0.0065236997 -0.0065236997 2.1370871e-07 1.3166023e-06 1.3170082e-06 -1.9924844e-06 -0.0065236997 0 414500 -0.006523703 -0.006523703 2.0804903e-07 1.2998424e-06 1.3002518e-06 -1.9759471e-06 -0.006523703 0 414600 -0.0065237063 -0.0065237063 2.025465e-07 1.2835094e-06 1.2839221e-06 -1.959792e-06 -0.0065237063 0 414700 -0.0065237097 -0.0065237097 1.9719629e-07 1.2675898e-06 1.2680056e-06 -1.9440065e-06 -0.0065237097 0 414800 -0.0065237129 -0.0065237129 1.9199367e-07 1.2520703e-06 1.2524891e-06 -1.9285784e-06 -0.0065237129 0 414900 -0.0065237162 -0.0065237162 1.8693409e-07 1.2369383e-06 1.2373601e-06 -1.9134961e-06 -0.0065237162 0 415000 -0.0065237195 -0.0065237195 1.8201316e-07 1.2221817e-06 1.2226063e-06 -1.8987485e-06 -0.0065237195 0 415100 -0.0065237228 -0.0065237228 1.7722661e-07 1.2077887e-06 1.2082159e-06 -1.8843248e-06 -0.0065237228 0 415200 -0.006523726 -0.006523726 1.7257031e-07 1.1937478e-06 1.1941777e-06 -1.8702145e-06 -0.006523726 0 415300 -0.0065237293 -0.0065237293 1.6804027e-07 1.1800481e-06 1.1804805e-06 -1.8564078e-06 -0.0065237293 0 415400 -0.0065237325 -0.0065237325 1.6363263e-07 1.166679e-06 1.1671138e-06 -1.842895e-06 -0.0065237325 0 415500 -0.0065237357 -0.0065237357 1.5934366e-07 1.1536304e-06 1.1540675e-06 -1.8296669e-06 -0.0065237357 0 415600 -0.0065237389 -0.0065237389 1.5516972e-07 1.1408922e-06 1.1413315e-06 -1.8167146e-06 -0.0065237389 0 415700 -0.0065237421 -0.0065237421 1.5110735e-07 1.128455e-06 1.1288965e-06 -1.8040295e-06 -0.0065237421 0 415800 -0.0065237453 -0.0065237453 1.4715314e-07 1.1163096e-06 1.1167532e-06 -1.7916034e-06 -0.0065237453 0 415900 -0.0065237485 -0.0065237485 1.4330382e-07 1.1044471e-06 1.1048926e-06 -1.7794283e-06 -0.0065237485 0 416000 -0.0065237516 -0.0065237516 1.3955621e-07 1.0928589e-06 1.0933063e-06 -1.7674966e-06 -0.0065237516 0 416100 -0.0065237548 -0.0065237548 1.3590728e-07 1.0815367e-06 1.0819859e-06 -1.7558008e-06 -0.0065237548 0 416200 -0.0065237579 -0.0065237579 1.3235404e-07 1.0704725e-06 1.0709234e-06 -1.7443339e-06 -0.0065237579 0 416300 -0.0065237611 -0.0065237611 1.2889361e-07 1.0596586e-06 1.0601112e-06 -1.7330889e-06 -0.0065237611 0 416400 -0.0065237642 -0.0065237642 1.2552323e-07 1.0490874e-06 1.0495416e-06 -1.7220594e-06 -0.0065237642 0 416500 -0.0065237673 -0.0065237673 1.2224021e-07 1.0387519e-06 1.0392076e-06 -1.7112388e-06 -0.0065237673 0 416600 -0.0065237704 -0.0065237704 1.1904194e-07 1.0286449e-06 1.029102e-06 -1.7006211e-06 -0.0065237704 0 416700 -0.0065237735 -0.0065237735 1.159259e-07 1.0187597e-06 1.0192182e-06 -1.6902002e-06 -0.0065237735 0 416800 -0.0065237766 -0.0065237766 1.1288968e-07 1.0090898e-06 1.0095497e-06 -1.6799705e-06 -0.0065237766 0 416900 -0.0065237797 -0.0065237797 1.099309e-07 9.9962901e-07 1.0000902e-06 -1.6699265e-06 -0.0065237797 0 417000 -0.0065237828 -0.0065237828 1.0704727e-07 9.903711e-07 9.9083349e-07 -1.6600628e-06 -0.0065237828 0 417100 -0.0065237858 -0.0065237858 1.0423662e-07 9.8131023e-07 9.8177379e-07 -1.6503742e-06 -0.0065237858 0 417200 -0.0065237889 -0.0065237889 1.0149676e-07 9.7244069e-07 9.7290536e-07 -1.6408558e-06 -0.0065237889 0 417300 -0.0065237919 -0.0065237919 9.8825664e-08 9.6375699e-07 9.6422271e-07 -1.6315027e-06 -0.0065237919 0 417400 -0.006523795 -0.006523795 9.6221304e-08 9.552538e-07 9.5572052e-07 -1.6223104e-06 -0.006523795 0 417500 -0.006523798 -0.006523798 9.3681761e-08 9.4692598e-07 9.4739365e-07 -1.6132743e-06 -0.006523798 0 417600 -0.006523801 -0.006523801 9.1205137e-08 9.3876853e-07 9.392371e-07 -1.6043902e-06 -0.006523801 0 417700 -0.006523804 -0.006523804 8.8789625e-08 9.3077664e-07 9.3124608e-07 -1.5956538e-06 -0.006523804 0 417800 -0.006523807 -0.006523807 8.6433475e-08 9.2294567e-07 9.2341592e-07 -1.5870612e-06 -0.006523807 0 417900 -0.00652381 -0.00652381 8.4134961e-08 9.1527108e-07 9.157421e-07 -1.5786083e-06 -0.00652381 0 418000 -0.006523813 -0.006523813 8.1892465e-08 9.0774854e-07 9.0822028e-07 -1.5702914e-06 -0.006523813 0 418100 -0.0065238159 -0.0065238159 7.9704352e-08 9.0037379e-07 9.0084623e-07 -1.562107e-06 -0.0065238159 0 418200 -0.0065238189 -0.0065238189 7.7569104e-08 8.9314279e-07 8.9361586e-07 -1.5540513e-06 -0.0065238189 0 418300 -0.0065238219 -0.0065238219 7.5485205e-08 8.8605154e-07 8.8652522e-07 -1.5461212e-06 -0.0065238219 0 418400 -0.0065238248 -0.0065238248 7.3451213e-08 8.7909624e-07 8.7957049e-07 -1.5383131e-06 -0.0065238248 0 418500 -0.0065238278 -0.0065238278 7.1465727e-08 8.722732e-07 8.7274796e-07 -1.530624e-06 -0.0065238278 0 418600 -0.0065238307 -0.0065238307 6.9527383e-08 8.655788e-07 8.6605407e-07 -1.5230507e-06 -0.0065238307 0 418700 -0.0065238336 -0.0065238336 6.7634844e-08 8.5900957e-07 8.594853e-07 -1.5155903e-06 -0.0065238336 0 418800 -0.0065238365 -0.0065238365 6.5786861e-08 8.5256217e-07 8.5303833e-07 -1.5082399e-06 -0.0065238365 0 418900 -0.0065238394 -0.0065238394 6.3982177e-08 8.4623333e-07 8.4670988e-07 -1.5009967e-06 -0.0065238394 0 419000 -0.0065238423 -0.0065238423 6.2219607e-08 8.400199e-07 8.4049681e-07 -1.4938579e-06 -0.0065238423 0 419100 -0.0065238452 -0.0065238452 6.0497968e-08 8.3391881e-07 8.3439604e-07 -1.486821e-06 -0.0065238452 0 419200 -0.0065238481 -0.0065238481 5.8816153e-08 8.2792712e-07 8.2840466e-07 -1.4798833e-06 -0.0065238481 0 419300 -0.006523851 -0.006523851 5.7173066e-08 8.2204196e-07 8.2251975e-07 -1.4730425e-06 -0.006523851 0 419387 -0.0065238535 -0.0065238535 5.5774261e-08 8.1700636e-07 8.1748437e-07 -1.4671679e-06 -0.0065238535 0 Loop time of 43.8128 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652351089976 -0.00652385345661 -0.00652385348526 Force two-norm initial, final = 1.24336e-05 5.35271e-06 Force max component initial, final = 1.04653e-05 9.01166e-07 Final line search alpha, max atom move = 1 9.01166e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99865 | 0.99865 | 0.99865 | 0.0 | 2.28 Output | 0.019702 | 0.019702 | 0.019702 | 0.0 | 0.04 Modify | 0.067952 | 0.067952 | 0.067952 | 0.0 | 0.16 Other | | 3.299 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419387 -0.0065237618 -0.0065237618 0.00014104072 -8.3585552e-05 1.582807e-05 0.00049087963 -0.0065237618 0 419400 -0.0065237622 -0.0065237622 2.2272652e-05 -6.3443178e-05 -1.7084354e-05 0.00014734549 -0.0065237622 0 419500 -0.0065237651 -0.0065237651 1.5423088e-07 9.7625835e-07 1.1002382e-06 -1.6138039e-06 -0.0065237651 0 419600 -0.006523768 -0.006523768 1.4954763e-07 1.0518862e-06 1.0477873e-06 -1.6510306e-06 -0.006523768 0 419700 -0.0065237709 -0.0065237709 1.4520284e-07 1.0394466e-06 1.0350498e-06 -1.6388879e-06 -0.0065237709 0 419800 -0.0065237738 -0.0065237738 1.4098406e-07 1.0271521e-06 1.0228064e-06 -1.6270062e-06 -0.0065237738 0 419900 -0.0065237767 -0.0065237767 1.3688718e-07 1.0151763e-06 1.0108813e-06 -1.615396e-06 -0.0065237767 0 420000 -0.0065237795 -0.0065237795 1.3290831e-07 1.0035093e-06 9.9926381e-07 -1.6040482e-06 -0.0065237795 0 420100 -0.0065237824 -0.0065237824 1.2904367e-07 9.9214122e-07 9.879439e-07 -1.5929541e-06 -0.0065237824 0 420200 -0.0065237852 -0.0065237852 1.2528963e-07 9.810623e-07 9.7691196e-07 -1.5821054e-06 -0.0065237852 0 420300 -0.0065237881 -0.0065237881 1.2164269e-07 9.7026327e-07 9.6615872e-07 -1.5714939e-06 -0.0065237881 0 420400 -0.0065237909 -0.0065237909 1.1809942e-07 9.5973512e-07 9.5567522e-07 -1.5611121e-06 -0.0065237909 0 420500 -0.0065237938 -0.0065237938 1.1465655e-07 9.4946919e-07 9.4545284e-07 -1.5509524e-06 -0.0065237938 0 420600 -0.0065237966 -0.0065237966 1.113109e-07 9.3945712e-07 9.3548324e-07 -1.5410077e-06 -0.0065237966 0 420700 -0.0065237994 -0.0065237994 1.0805939e-07 9.2969084e-07 9.257584e-07 -1.5312711e-06 -0.0065237994 0 420800 -0.0065238022 -0.0065238022 1.0489906e-07 9.2016255e-07 9.1627056e-07 -1.5217359e-06 -0.0065238022 0 420900 -0.006523805 -0.006523805 1.0182704e-07 9.1086476e-07 9.0701223e-07 -1.5123959e-06 -0.006523805 0 421000 -0.0065238078 -0.0065238078 9.8840556e-08 9.017902e-07 8.979762e-07 -1.5032447e-06 -0.0065238078 0 421100 -0.0065238106 -0.0065238106 9.5936917e-08 8.9293188e-07 8.8915549e-07 -1.4942766e-06 -0.0065238106 0 421200 -0.0065238134 -0.0065238134 9.3113538e-08 8.8428304e-07 8.8054337e-07 -1.4854858e-06 -0.0065238134 0 421300 -0.0065238161 -0.0065238161 9.0367895e-08 8.7583715e-07 8.7213335e-07 -1.4768668e-06 -0.0065238161 0 421400 -0.0065238189 -0.0065238189 8.7697586e-08 8.6758792e-07 8.6391917e-07 -1.4684143e-06 -0.0065238189 0 421500 -0.0065238217 -0.0065238217 8.5100262e-08 8.5952929e-07 8.5589477e-07 -1.4601233e-06 -0.0065238217 0 421600 -0.0065238244 -0.0065238244 8.2573655e-08 8.5165537e-07 8.480543e-07 -1.4519887e-06 -0.0065238244 0 421700 -0.0065238271 -0.0065238271 8.0115573e-08 8.439605e-07 8.4039213e-07 -1.4440059e-06 -0.0065238271 0 421800 -0.0065238299 -0.0065238299 7.7723899e-08 8.3643919e-07 8.3290279e-07 -1.4361703e-06 -0.0065238299 0 421900 -0.0065238326 -0.0065238326 7.5396599e-08 8.2908619e-07 8.2558105e-07 -1.4284775e-06 -0.0065238326 0 422000 -0.0065238353 -0.0065238353 7.3131677e-08 8.2189639e-07 8.1842179e-07 -1.4209231e-06 -0.0065238353 0 422100 -0.006523838 -0.006523838 7.0927224e-08 8.1486482e-07 8.1142012e-07 -1.4135033e-06 -0.006523838 0 422200 -0.0065238407 -0.0065238407 6.8781405e-08 8.0798677e-07 8.0457132e-07 -1.4062139e-06 -0.0065238407 0 422300 -0.0065238434 -0.0065238434 6.6692402e-08 8.012576e-07 7.9787075e-07 -1.3990511e-06 -0.0065238434 0 422400 -0.0065238461 -0.0065238461 6.4658509e-08 7.9467289e-07 7.9131404e-07 -1.3920114e-06 -0.0065238461 0 422500 -0.0065238488 -0.0065238488 6.2678045e-08 7.8822833e-07 7.8489688e-07 -1.3850911e-06 -0.0065238488 0 422600 -0.0065238515 -0.0065238515 6.0749397e-08 7.8191978e-07 7.7861516e-07 -1.3782868e-06 -0.0065238515 0 422700 -0.0065238542 -0.0065238542 5.8870993e-08 7.7574323e-07 7.7246488e-07 -1.3715951e-06 -0.0065238542 0 422800 -0.0065238568 -0.0065238568 5.7041326e-08 7.696948e-07 7.6644217e-07 -1.365013e-06 -0.0065238568 0 422900 -0.0065238595 -0.0065238595 5.5258923e-08 7.6377074e-07 7.605433e-07 -1.3585373e-06 -0.0065238595 0 423000 -0.0065238621 -0.0065238621 5.3522376e-08 7.5796743e-07 7.5476467e-07 -1.352165e-06 -0.0065238621 0 423100 -0.0065238648 -0.0065238648 5.1830317e-08 7.5228138e-07 7.4910279e-07 -1.3458932e-06 -0.0065238648 0 423200 -0.0065238674 -0.0065238674 5.0181427e-08 7.467092e-07 7.4355432e-07 -1.3397192e-06 -0.0065238674 0 423300 -0.00652387 -0.00652387 4.8574411e-08 7.4124762e-07 7.3811596e-07 -1.3336403e-06 -0.00652387 0 423400 -0.0065238727 -0.0065238727 4.7008044e-08 7.3589348e-07 7.3278459e-07 -1.3276539e-06 -0.0065238727 0 423500 -0.0065238753 -0.0065238753 4.5481109e-08 7.3064371e-07 7.2755713e-07 -1.3217575e-06 -0.0065238753 0 423600 -0.0065238779 -0.0065238779 4.399246e-08 7.2549534e-07 7.2243067e-07 -1.3159486e-06 -0.0065238779 0 423700 -0.0065238805 -0.0065238805 4.2540979e-08 7.2044555e-07 7.1740235e-07 -1.310225e-06 -0.0065238805 0 423800 -0.0065238831 -0.0065238831 4.1125552e-08 7.1549153e-07 7.1246939e-07 -1.3045843e-06 -0.0065238831 0 423900 -0.0065238857 -0.0065238857 3.974516e-08 7.1063063e-07 7.0762916e-07 -1.2990243e-06 -0.0065238857 0 424000 -0.0065238883 -0.0065238883 3.8398765e-08 7.0586025e-07 7.0287904e-07 -1.293543e-06 -0.0065238883 0 424100 -0.0065238908 -0.0065238908 3.7085402e-08 7.0117788e-07 6.9821658e-07 -1.2881382e-06 -0.0065238908 0 424200 -0.0065238934 -0.0065238934 3.5804094e-08 6.9658109e-07 6.9363932e-07 -1.2828081e-06 -0.0065238934 0 424300 -0.006523896 -0.006523896 3.455394e-08 6.9206755e-07 6.8914497e-07 -1.2775507e-06 -0.006523896 0 424400 -0.0065238985 -0.0065238985 3.3334033e-08 6.8763498e-07 6.8473122e-07 -1.2723641e-06 -0.0065238985 0 424500 -0.0065239011 -0.0065239011 3.2143516e-08 6.8328117e-07 6.8039592e-07 -1.2672465e-06 -0.0065239011 0 424600 -0.0065239036 -0.0065239036 3.0981556e-08 6.7900402e-07 6.7613693e-07 -1.2621963e-06 -0.0065239036 0 424700 -0.0065239062 -0.0065239062 2.9847336e-08 6.7480145e-07 6.7195221e-07 -1.2572117e-06 -0.0065239062 0 424800 -0.0065239087 -0.0065239087 2.8740062e-08 6.7067145e-07 6.6783976e-07 -1.252291e-06 -0.0065239087 0 424900 -0.0065239113 -0.0065239113 2.7658998e-08 6.6661214e-07 6.6379766e-07 -1.2474328e-06 -0.0065239113 0 425000 -0.0065239138 -0.0065239138 2.6603395e-08 6.626216e-07 6.5982406e-07 -1.2426355e-06 -0.0065239138 0 425100 -0.0065239163 -0.0065239163 2.5572537e-08 6.5869803e-07 6.5591714e-07 -1.2378976e-06 -0.0065239163 0 425200 -0.0065239188 -0.0065239188 2.4565748e-08 6.5483971e-07 6.5207518e-07 -1.2332176e-06 -0.0065239188 0 425300 -0.0065239213 -0.0065239213 2.3582345e-08 6.5104489e-07 6.4829646e-07 -1.2285943e-06 -0.0065239213 0 425400 -0.0065239238 -0.0065239238 2.2621689e-08 6.4731196e-07 6.4457936e-07 -1.2240263e-06 -0.0065239238 0 425500 -0.0065239263 -0.0065239263 2.1683157e-08 6.4363932e-07 6.4092228e-07 -1.2195121e-06 -0.0065239263 0 425600 -0.0065239288 -0.0065239288 2.0766126e-08 6.4002541e-07 6.3732368e-07 -1.2150507e-06 -0.0065239288 0 425700 -0.0065239313 -0.0065239313 1.9870022e-08 6.3646874e-07 6.3378208e-07 -1.2106408e-06 -0.0065239313 0 425800 -0.0065239338 -0.0065239338 1.8994267e-08 6.3296786e-07 6.3029603e-07 -1.2062811e-06 -0.0065239338 0 425900 -0.0065239362 -0.0065239362 1.8138318e-08 6.2952138e-07 6.2686413e-07 -1.2019706e-06 -0.0065239362 0 426000 -0.0065239387 -0.0065239387 1.7301618e-08 6.261279e-07 6.2348502e-07 -1.1977081e-06 -0.0065239387 0 426100 -0.0065239411 -0.0065239411 1.6483681e-08 6.2278614e-07 6.201574e-07 -1.1934925e-06 -0.0065239411 0 426200 -0.0065239436 -0.0065239436 1.5683982e-08 6.194948e-07 6.1687997e-07 -1.1893228e-06 -0.0065239436 0 426300 -0.0065239461 -0.0065239461 1.4902041e-08 6.1625264e-07 6.1365152e-07 -1.185198e-06 -0.0065239461 0 426400 -0.0065239485 -0.0065239485 1.413737e-08 6.1305844e-07 6.1047082e-07 -1.1811172e-06 -0.0065239485 0 426500 -0.0065239509 -0.0065239509 1.3389536e-08 6.0991107e-07 6.0733673e-07 -1.1770792e-06 -0.0065239509 0 426600 -0.0065239534 -0.0065239534 1.2658072e-08 6.0680936e-07 6.0424811e-07 -1.1730833e-06 -0.0065239534 0 426700 -0.0065239558 -0.0065239558 1.1942559e-08 6.0375222e-07 6.0120387e-07 -1.1691284e-06 -0.0065239558 0 426800 -0.0065239582 -0.0065239582 1.124258e-08 6.007386e-07 5.9820296e-07 -1.1652138e-06 -0.0065239582 0 426900 -0.0065239606 -0.0065239606 1.0557724e-08 5.9776745e-07 5.9524434e-07 -1.1613386e-06 -0.0065239606 0 427000 -0.006523963 -0.006523963 9.8876139e-09 5.9483778e-07 5.9232701e-07 -1.157502e-06 -0.006523963 0 427100 -0.0065239654 -0.0065239654 9.2318387e-09 5.919486e-07 5.8944999e-07 -1.1537031e-06 -0.0065239654 0 427200 -0.0065239678 -0.0065239678 8.5900405e-09 5.8909896e-07 5.8661235e-07 -1.1499412e-06 -0.0065239678 0 427300 -0.0065239702 -0.0065239702 7.9618865e-09 5.8628797e-07 5.8381319e-07 -1.1462155e-06 -0.0065239702 0 427400 -0.0065239726 -0.0065239726 7.3469938e-09 5.8351472e-07 5.8105161e-07 -1.1425253e-06 -0.0065239726 0 427500 -0.006523975 -0.006523975 6.7450504e-09 5.8077837e-07 5.7832674e-07 -1.13887e-06 -0.006523975 0 427600 -0.0065239774 -0.0065239774 6.1557051e-09 5.7807803e-07 5.7563775e-07 -1.1352487e-06 -0.0065239774 0 427700 -0.0065239797 -0.0065239797 5.5786563e-09 5.7541293e-07 5.7298383e-07 -1.1316608e-06 -0.0065239797 0 427800 -0.0065239821 -0.0065239821 5.0135876e-09 5.7278226e-07 5.703642e-07 -1.1281057e-06 -0.0065239821 0 427900 -0.0065239845 -0.0065239845 4.4602045e-09 5.7018525e-07 5.6777807e-07 -1.1245827e-06 -0.0065239845 0 428000 -0.0065239868 -0.0065239868 3.9182137e-09 5.6762117e-07 5.6522473e-07 -1.1210913e-06 -0.0065239868 0 428100 -0.0065239892 -0.0065239892 3.3873356e-09 5.6508928e-07 5.6270343e-07 -1.1176307e-06 -0.0065239892 0 428200 -0.0065239915 -0.0065239915 2.8672997e-09 5.6258888e-07 5.602135e-07 -1.1142005e-06 -0.0065239915 0 428300 -0.0065239939 -0.0065239939 2.357826e-09 5.6011928e-07 5.5775421e-07 -1.1108e-06 -0.0065239939 0 428400 -0.0065239962 -0.0065239962 1.8586619e-09 5.5767981e-07 5.5532494e-07 -1.1074288e-06 -0.0065239962 0 428500 -0.0065239985 -0.0065239985 1.369561e-09 5.5526983e-07 5.5292503e-07 -1.1040862e-06 -0.0065239985 0 428600 -0.0065240009 -0.0065240009 8.9027583e-10 5.5288873e-07 5.5055384e-07 -1.1007717e-06 -0.0065240009 0 428700 -0.0065240032 -0.0065240032 4.2057038e-10 5.5053585e-07 5.4821078e-07 -1.0974849e-06 -0.0065240032 0 428800 -0.0065240055 -0.0065240055 -3.9788568e-11 5.4821064e-07 5.4589526e-07 -1.0942253e-06 -0.0065240055 0 428900 -0.0065240078 -0.0065240078 -4.9102013e-10 5.4591251e-07 5.4360668e-07 -1.0909923e-06 -0.0065240078 0 429000 -0.0065240101 -0.0065240101 -9.3334421e-10 5.4364088e-07 5.413445e-07 -1.0877854e-06 -0.0065240101 0 429100 -0.0065240124 -0.0065240124 -1.3669656e-09 5.4139523e-07 5.3910819e-07 -1.0846043e-06 -0.0065240124 0 429200 -0.0065240147 -0.0065240147 -1.7921009e-09 5.3917502e-07 5.3689718e-07 -1.0814485e-06 -0.0065240147 0 429300 -0.006524017 -0.006524017 -2.2089332e-09 5.3697973e-07 5.34711e-07 -1.0783175e-06 -0.006524017 0 429387 -0.006524019 -0.006524019 -2.5649946e-09 5.3508968e-07 5.328288e-07 -1.0756135e-06 -0.006524019 0 Loop time of 43.7188 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652376177734 -0.00652401896445 -0.00652401898729 Force two-norm initial, final = 5.56399e-06 4.77865e-06 Force max component initial, final = 1.30198e-06 7.92428e-07 Final line search alpha, max atom move = 1 7.92428e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.429 | 39.429 | 39.429 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0028 | 1.0028 | 1.0028 | 0.0 | 2.29 Output | 0.0032938 | 0.0032938 | 0.0032938 | 0.0 | 0.01 Modify | 0.051658 | 0.051658 | 0.051658 | 0.0 | 0.12 Other | | 3.232 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429387 -0.0065247464 -0.0065247464 -0.0011050679 -0.00031652891 -0.00021638561 -0.0027822892 -0.0065247464 0 429400 -0.006524747 -0.006524747 -0.00017319655 0.00010742117 0.00015281072 -0.00077982153 -0.006524747 0 429500 -0.0065247493 -0.0065247493 -6.0242532e-07 -7.806354e-07 -6.7384714e-07 -3.5279344e-07 -0.0065247493 0 429600 -0.0065247516 -0.0065247516 -5.8410781e-07 -8.0498621e-07 -8.1317244e-07 -1.3416477e-07 -0.0065247516 0 429700 -0.0065247539 -0.0065247539 -5.6735942e-07 -7.6980353e-07 -7.778919e-07 -1.5438282e-07 -0.0065247539 0 429800 -0.0065247561 -0.0065247561 -5.5118572e-07 -7.3588383e-07 -7.4357563e-07 -1.7409771e-07 -0.0065247561 0 429900 -0.0065247584 -0.0065247584 -5.3556448e-07 -7.0307866e-07 -7.1038604e-07 -1.9322874e-07 -0.0065247584 0 430000 -0.0065247606 -0.0065247606 -5.204747e-07 -6.7134996e-07 -6.7828551e-07 -2.1178863e-07 -0.0065247606 0 430100 -0.0065247628 -0.0065247628 -5.0589629e-07 -6.406614e-07 -6.4723729e-07 -2.2979019e-07 -0.0065247628 0 430200 -0.006524765 -0.006524765 -4.9181001e-07 -6.1097788e-07 -6.1720589e-07 -2.4724626e-07 -0.006524765 0 430300 -0.0065247672 -0.0065247672 -4.7819742e-07 -5.8226557e-07 -5.8815706e-07 -2.6416962e-07 -0.0065247672 0 430400 -0.0065247694 -0.0065247694 -4.6504086e-07 -5.5449176e-07 -5.6005776e-07 -2.8057305e-07 -0.0065247694 0 430500 -0.0065247716 -0.0065247716 -4.5232337e-07 -5.2762491e-07 -5.3287604e-07 -2.9646918e-07 -0.0065247716 0 430600 -0.0065247738 -0.0065247738 -4.4002876e-07 -5.0163454e-07 -5.0658111e-07 -3.1187064e-07 -0.0065247738 0 430700 -0.0065247759 -0.0065247759 -4.2814144e-07 -4.7649125e-07 -4.8114322e-07 -3.2678985e-07 -0.0065247759 0 430800 -0.0065247781 -0.0065247781 -4.1664649e-07 -4.5216666e-07 -4.5653365e-07 -3.4123915e-07 -0.0065247781 0 430900 -0.0065247802 -0.0065247802 -4.0552957e-07 -4.2863335e-07 -4.3272469e-07 -3.5523067e-07 -0.0065247802 0 431000 -0.0065247824 -0.0065247824 -3.9477694e-07 -4.0586485e-07 -4.0968952e-07 -3.6877644e-07 -0.0065247824 0 431100 -0.0065247845 -0.0065247845 -3.8437542e-07 -3.8383562e-07 -3.8740235e-07 -3.8188828e-07 -0.0065247845 0 431200 -0.0065247866 -0.0065247866 -3.7431232e-07 -3.6252098e-07 -3.6583818e-07 -3.945778e-07 -0.0065247866 0 431300 -0.0065247887 -0.0065247887 -3.6457548e-07 -3.4189709e-07 -3.4497292e-07 -4.0685645e-07 -0.0065247887 0 431400 -0.0065247908 -0.0065247908 -3.5515324e-07 -3.2194098e-07 -3.2478331e-07 -4.1873544e-07 -0.0065247908 0 431500 -0.0065247929 -0.0065247929 -3.4603436e-07 -3.0263042e-07 -3.0524686e-07 -4.3022581e-07 -0.0065247929 0 431600 -0.006524795 -0.006524795 -3.3720808e-07 -2.8394397e-07 -2.8634191e-07 -4.4133835e-07 -0.006524795 0 431700 -0.0065247971 -0.0065247971 -3.2866401e-07 -2.6586093e-07 -2.6804747e-07 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2.1671408e-07 -7.0686457e-07 -0.0065249207 0 438200 -0.0065249225 -0.0065249225 -9.0953624e-08 2.1558753e-07 2.1892309e-07 -7.0737149e-07 -0.0065249225 0 438300 -0.0065249243 -0.0065249243 -8.9690312e-08 2.1770131e-07 2.2105917e-07 -7.0783142e-07 -0.0065249243 0 438400 -0.0065249261 -0.0065249261 -8.8458716e-08 2.1974518e-07 2.2312452e-07 -7.0824584e-07 -0.0065249261 0 438500 -0.0065249279 -0.0065249279 -8.7257904e-08 2.2172122e-07 2.2512124e-07 -7.0861617e-07 -0.0065249279 0 438600 -0.0065249297 -0.0065249297 -8.6086975e-08 2.2363147e-07 2.2705139e-07 -7.0894379e-07 -0.0065249297 0 438700 -0.0065249315 -0.0065249315 -8.4945066e-08 2.2547789e-07 2.2891697e-07 -7.0923005e-07 -0.0065249315 0 438800 -0.0065249333 -0.0065249333 -8.3831331e-08 2.2726238e-07 2.3071989e-07 -7.0947626e-07 -0.0065249333 0 438900 -0.006524935 -0.006524935 -8.2744949e-08 2.289868e-07 2.3246202e-07 -7.0968367e-07 -0.006524935 0 439000 -0.0065249368 -0.0065249368 -8.1685144e-08 2.3065291e-07 2.3414517e-07 -7.0985351e-07 -0.0065249368 0 439100 -0.0065249386 -0.0065249386 -8.0651147e-08 2.3226244e-07 2.3577106e-07 -7.0998695e-07 -0.0065249386 0 439200 -0.0065249404 -0.0065249404 -7.9642205e-08 2.3381708e-07 2.3734144e-07 -7.1008514e-07 -0.0065249404 0 439300 -0.0065249422 -0.0065249422 -7.8657602e-08 2.3531846e-07 2.3885792e-07 -7.1014919e-07 -0.0065249422 0 439387 -0.0065249437 -0.0065249437 -7.7820285e-08 2.3658253e-07 2.4013462e-07 -7.10178e-07 -0.0065249437 0 Loop time of 43.7467 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652474638636 -0.00652494368362 -0.00652494370132 Force two-norm initial, final = 8.86708e-06 4.20747e-06 Force max component initial, final = 7.37966e-06 6.87774e-07 Final line search alpha, max atom move = 1 6.87774e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.31 | 39.31 | 39.31 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1293 | 1.1293 | 1.1293 | 0.0 | 2.58 Output | 0.0034728 | 0.0034728 | 0.0034728 | 0.0 | 0.01 Modify | 0.067912 | 0.067912 | 0.067912 | 0.0 | 0.16 Other | | 3.236 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439387 -0.0065259986 -0.0065259986 -0.001625615 0.00064926648 -2.1065508e-05 -0.005505046 -0.0065259986 0 439400 -0.0065260001 -0.0065260001 -0.00025640554 0.00060298761 0.00028814459 -0.0016603488 -0.0065260001 0 439500 -0.0065260026 -0.0065260026 -1.3068629e-06 -1.5780794e-06 -2.5942478e-06 2.5173829e-07 -0.0065260026 0 439600 -0.006526005 -0.006526005 -1.2675152e-06 -2.2322472e-06 -2.3556377e-06 7.8533945e-07 -0.006526005 0 439700 -0.0065260073 -0.0065260073 -1.2315462e-06 -2.166241e-06 -2.2834587e-06 7.5506128e-07 -0.0065260073 0 439800 -0.0065260095 -0.0065260095 -1.1968183e-06 -2.1009398e-06 -2.2145396e-06 7.2502438e-07 -0.0065260095 0 439900 -0.0065260118 -0.0065260118 -1.1632814e-06 -2.0376115e-06 -2.1477073e-06 6.954745e-07 -0.0065260118 0 440000 -0.0065260139 -0.0065260139 -1.1308882e-06 -1.9761969e-06 -2.0828924e-06 6.6642462e-07 -0.0065260139 0 440100 -0.0065260161 -0.0065260161 -1.0995937e-06 -1.9166352e-06 -2.0200312e-06 6.3788532e-07 -0.0065260161 0 440200 -0.0065260182 -0.0065260182 -1.0693548e-06 -1.8588677e-06 -1.9590619e-06 6.0986509e-07 -0.0065260182 0 440300 -0.0065260203 -0.0065260203 -1.0401306e-06 -1.8028376e-06 -1.8999248e-06 5.8237047e-07 -0.0065260203 0 440400 -0.0065260223 -0.0065260223 -1.0118819e-06 -1.74849e-06 -1.842562e-06 5.5540635e-07 -0.0065260223 0 440500 -0.0065260244 -0.0065260244 -9.8457114e-07 -1.6957717e-06 -1.7869177e-06 5.2897599e-07 -0.0065260244 0 440600 -0.0065260263 -0.0065260263 -9.5816258e-07 -1.6446314e-06 -1.7329376e-06 5.0308123e-07 -0.0065260263 0 440700 -0.0065260283 -0.0065260283 -9.3262197e-07 -1.5950191e-06 -1.6805695e-06 4.7772263e-07 -0.0065260283 0 440800 -0.0065260303 -0.0065260303 -9.0791657e-07 -1.5468868e-06 -1.6297625e-06 4.5289961e-07 -0.0065260303 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-1.6934892e-07 -6.0855245e-08 -6.1192219e-08 -3.8599929e-07 -0.0065261567 0 449100 -0.006526158 -0.006526158 -1.668762e-07 -5.5985812e-08 -5.6057908e-08 -3.8858487e-07 -0.006526158 0 449200 -0.0065261594 -0.0065261594 -1.6445945e-07 -5.1234889e-08 -5.1048742e-08 -3.9109472e-07 -0.0065261594 0 449300 -0.0065261608 -0.0065261608 -1.6209715e-07 -4.6599258e-08 -4.6161321e-08 -3.9353087e-07 -0.0065261608 0 449387 -0.0065261619 -0.0065261619 -1.6008509e-07 -4.2657622e-08 -4.2005737e-08 -3.9559191e-07 -0.0065261619 0 Loop time of 43.7993 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652599863848 -0.00652616192935 -0.00652616194293 Force two-norm initial, final = 1.55084e-05 3.68585e-06 Force max component initial, final = 1.46002e-05 6.06207e-07 Final line search alpha, max atom move = 1 6.06207e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.577 | 39.577 | 39.577 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97479 | 0.97479 | 0.97479 | 0.0 | 2.23 Output | 0.0034432 | 0.0034432 | 0.0034432 | 0.0 | 0.01 Modify | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.19 Other | | 3.16 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449387 -0.0065277331 -0.0065277331 -0.0024232526 0.00097755798 -1.7834011e-05 -0.0082294817 -0.0065277331 0 449400 -0.0065277361 -0.0065277361 -0.0003823775 0.00090539457 0.00043569027 -0.0024882173 -0.0065277361 0 449500 -0.0065277396 -0.0065277396 -2.0587533e-06 -2.4189e-06 -4.2172442e-06 4.5988428e-07 -0.0065277396 0 449600 -0.0065277427 -0.0065277427 -1.9975782e-06 -3.4223726e-06 -3.8662387e-06 1.2958768e-06 -0.0065277427 0 449700 -0.0065277456 -0.0065277456 -1.9414253e-06 -3.333216e-06 -3.7616546e-06 1.2705948e-06 -0.0065277456 0 449800 -0.0065277485 -0.0065277485 -1.8872297e-06 -3.2446417e-06 -3.6616754e-06 1.244628e-06 -0.0065277485 0 449900 -0.0065277513 -0.0065277513 -1.8349097e-06 -3.1585944e-06 -3.5645469e-06 1.2184121e-06 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-3.754764e-07 -1.0731202e-07 -0.0065278847 0 459100 -0.0065278858 -0.0065278858 -2.6926665e-07 -3.2936427e-07 -3.6665877e-07 -1.1177692e-07 -0.0065278858 0 459200 -0.0065278868 -0.0065278868 -2.6530245e-07 -3.21732e-07 -3.5803724e-07 -1.1613812e-07 -0.0065278868 0 459300 -0.0065278879 -0.0065278879 -2.6142447e-07 -3.1426854e-07 -3.4960677e-07 -1.203981e-07 -0.0065278879 0 459387 -0.0065278888 -0.0065278888 -2.5811898e-07 -3.0790924e-07 -3.4242378e-07 -1.2402392e-07 -0.0065278888 0 Loop time of 43.6915 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652773312009 -0.00652788881922 -0.00652788882979 Force two-norm initial, final = 2.27074e-05 3.25021e-06 Force max component initial, final = 2.18228e-05 5.32149e-07 Final line search alpha, max atom move = 1 5.32149e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98609 | 0.98609 | 0.98609 | 0.0 | 2.26 Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.01 Modify | 0.031295 | 0.031295 | 0.031295 | 0.0 | 0.07 Other | | 3.438 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459387 -0.0065299528 -0.0065299528 -0.0031761849 0.0012441436 -3.7741618e-06 -0.010768924 -0.0065299528 0 459400 -0.0065299578 -0.0065299578 -0.0005011854 0.0011755213 0.00058265868 -0.0032617361 -0.0065299578 0 459500 -0.0065299629 -0.0065299629 -2.8066713e-06 -2.9320583e-06 -5.7278365e-06 2.3988086e-07 -0.0065299629 0 459600 -0.0065299673 -0.0065299673 -2.7245679e-06 -4.2553009e-06 -5.3020742e-06 1.3836713e-06 -0.0065299673 0 459700 -0.0065299716 -0.0065299716 -2.6489434e-06 -4.1533079e-06 -5.1700663e-06 1.376544e-06 -0.0065299716 0 459800 -0.0065299756 -0.0065299756 -2.5759697e-06 -4.0515382e-06 -5.0436892e-06 1.3673185e-06 -0.0065299756 0 459900 -0.0065299796 -0.0065299796 -2.5055339e-06 -3.9525289e-06 -4.9207151e-06 1.3566422e-06 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-1.3739546e-06 -1.7068796e-06 5.3885061e-07 -0.0065300774 0 464600 -0.0065300787 -0.0065300787 -8.3056602e-07 -1.3452703e-06 -1.6710472e-06 5.2461952e-07 -0.0065300787 0 464700 -0.00653008 -0.00653008 -8.1424576e-07 -1.3172921e-06 -1.6360964e-06 5.106512e-07 -0.00653008 0 464800 -0.0065300812 -0.0065300812 -7.9835339e-07 -1.2900005e-06 -1.6020032e-06 4.9694351e-07 -0.0065300812 0 464900 -0.0065300824 -0.0065300824 -7.8287566e-07 -1.263377e-06 -1.5687441e-06 4.8349412e-07 -0.0065300824 0 465000 -0.0065300837 -0.0065300837 -7.6779981e-07 -1.2374032e-06 -1.5362967e-06 4.7030046e-07 -0.0065300837 0 465100 -0.0065300849 -0.0065300849 -7.531135e-07 -1.2120614e-06 -1.5046388e-06 4.5735976e-07 -0.0065300849 0 465200 -0.0065300861 -0.0065300861 -7.3880483e-07 -1.1873345e-06 -1.4737491e-06 4.4466914e-07 -0.0065300861 0 465300 -0.0065300872 -0.0065300872 -7.2486235e-07 -1.1632059e-06 -1.4436067e-06 4.3222556e-07 -0.0065300872 0 465400 -0.0065300884 -0.0065300884 -7.1127495e-07 -1.1396591e-06 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469100 -0.0065301257 -0.0065301257 -3.8401234e-07 -5.6415176e-07 -6.9553439e-07 1.0764913e-07 -0.0065301257 0 469200 -0.0065301266 -0.0065301266 -3.7845151e-07 -5.5426993e-07 -6.8320513e-07 1.0212054e-07 -0.0065301266 0 469300 -0.0065301275 -0.0065301275 -3.7300813e-07 -5.4459536e-07 -6.711351e-07 9.6706062e-08 -0.0065301275 0 469387 -0.0065301282 -0.0065301282 -3.6836556e-07 -5.3634303e-07 -6.6083996e-07 9.2086326e-08 -0.0065301282 0 Loop time of 43.6954 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652995282513 -0.00653012821814 -0.00653012822697 Force two-norm initial, final = 2.95518e-05 2.97221e-06 Force max component initial, final = 2.85509e-05 4.70353e-07 Final line search alpha, max atom move = 1 4.70353e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7062 | 0.7062 | 0.7062 | 0.0 | 1.62 Output | 0.060507 | 0.060507 | 0.060507 | 0.0 | 0.14 Modify | 0.04749 | 0.04749 | 0.04749 | 0.0 | 0.11 Other | | 3.397 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469387 -0.0065326629 -0.0065326629 -0.0038807645 0.0014375387 2.7481122e-05 -0.013107313 -0.0065326629 0 469400 -0.0065326702 -0.0065326702 -0.00061211463 0.00140769 0.00073143278 -0.0039754667 -0.0065326702 0 469500 -0.0065326776 -0.0065326776 -3.5245862e-06 -3.0785789e-06 -7.1262118e-06 -3.6896784e-07 -0.0065326776 0 469600 -0.0065326839 -0.0065326839 -3.4232049e-06 -4.6802727e-06 -6.6720254e-06 1.0826836e-06 -0.0065326839 0 469700 -0.0065326899 -0.0065326899 -3.3295246e-06 -4.5753709e-06 -6.5170083e-06 1.1038053e-06 -0.0065326899 0 469800 -0.0065326957 -0.0065326957 -3.2391358e-06 -4.4701877e-06 -6.3683398e-06 1.1211202e-06 -0.0065326957 0 469900 -0.0065327013 -0.0065327013 -3.1518967e-06 -4.3677356e-06 -6.2234515e-06 1.1354971e-06 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479100 -0.0065328835 -0.0065328835 -5.0755865e-07 -7.3818148e-07 -1.044132e-06 2.5963751e-07 -0.0065328835 0 479200 -0.0065328844 -0.0065328844 -5.0041589e-07 -7.2691269e-07 -1.0280039e-06 2.5366895e-07 -0.0065328844 0 479300 -0.0065328853 -0.0065328853 -4.9342004e-07 -7.1587092e-07 -1.0122019e-06 2.4781273e-07 -0.0065328853 0 479387 -0.006532886 -0.006532886 -4.8745025e-07 -7.0644501e-07 -9.9871329e-07 2.4280754e-07 -0.006532886 0 Loop time of 43.8513 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653266289413 -0.00653288599274 -0.00653288600132 Force two-norm initial, final = 3.59029e-05 2.92934e-06 Force max component initial, final = 3.47409e-05 4.16421e-07 Final line search alpha, max atom move = 1 4.16421e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.809 | 39.809 | 39.809 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1741 | 1.1741 | 1.1741 | 0.0 | 2.68 Output | 0.03378 | 0.03378 | 0.03378 | 0.0 | 0.08 Modify | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.03 Other | | 2.823 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479387 -0.0065358672 -0.0065358672 -0.0045292152 0.0015437206 8.4630018e-05 -0.015215996 -0.0065358672 0 479400 -0.006535877 -0.006535877 -0.00071379721 0.0015940089 0.00088466113 -0.0046200616 -0.006535877 0 479500 -0.0065358872 -0.0065358872 -4.1815638e-06 -2.8342046e-06 -8.3967931e-06 -1.3136937e-06 -0.0065358872 0 479600 -0.0065358959 -0.0065358959 -4.0633334e-06 -4.6558603e-06 -7.972456e-06 4.3831612e-07 -0.0065358959 0 479700 -0.0065359042 -0.0065359042 -3.953731e-06 -4.5572456e-06 -7.7985204e-06 4.9457295e-07 -0.0065359042 0 479800 -0.0065359122 -0.0065359122 -3.8479815e-06 -4.4578048e-06 -7.6313366e-06 5.4519683e-07 -0.0065359122 0 479900 -0.0065359199 -0.0065359199 -3.7459183e-06 -4.3608652e-06 -7.4681648e-06 5.9127493e-07 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-0.0065361629 -0.0065361629 -6.3456539e-07 -8.2770893e-07 -1.4106407e-06 3.3465345e-07 -0.0065361629 0 489200 -0.0065361639 -0.0065361639 -6.2593766e-07 -8.1614503e-07 -1.3906638e-06 3.2899583e-07 -0.0065361639 0 489300 -0.0065361649 -0.0065361649 -6.1748304e-07 -8.0480615e-07 -1.3710776e-06 3.2343462e-07 -0.0065361649 0 489387 -0.0065361658 -0.0065361658 -6.1026499e-07 -7.9512029e-07 -1.3543484e-06 3.186737e-07 -0.0065361658 0 Loop time of 43.769 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653586718488 -0.00653616579009 -0.00653616580004 Force two-norm initial, final = 4.16523e-05 3.15524e-06 Force max component initial, final = 4.03161e-05 5.75629e-07 Final line search alpha, max atom move = 1 5.75629e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.341 | 39.341 | 39.341 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1737 | 1.1737 | 1.1737 | 0.0 | 2.68 Output | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.05 Modify | 0.031346 | 0.031346 | 0.031346 | 0.0 | 0.07 Other | | 3.199 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489387 -0.0065394502 -0.0065394502 -0.0049409582 0.0019556977 0.00017973342 -0.016958306 -0.0065394502 0 489400 -0.0065394626 -0.0065394626 -0.00077825649 0.0018587279 0.00098979754 -0.0051832949 -0.0065394626 0 489500 -0.0065394758 -0.0065394758 -4.7111808e-06 -1.8772501e-06 -9.7133437e-06 -2.5429486e-06 -0.0065394758 0 489600 -0.0065394871 -0.0065394871 -4.5802292e-06 -4.1076126e-06 -9.1415657e-06 -4.9150927e-07 -0.0065394871 0 489700 -0.006539498 -0.006539498 -4.4585105e-06 -4.0251787e-06 -8.9528473e-06 -3.9750547e-07 -0.006539498 0 489800 -0.0065395085 -0.0065395085 -4.3410678e-06 -3.9407048e-06 -8.7716311e-06 -3.1086754e-07 -0.0065395085 0 489900 -0.0065395186 -0.0065395186 -4.2277159e-06 -3.8583363e-06 -8.5945247e-06 -2.3028677e-07 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-0.0065398434 -7.5445038e-07 -8.0148492e-07 -1.7810569e-06 3.1919067e-07 -0.0065398434 0 499200 -0.0065398447 -0.0065398447 -7.4458923e-07 -7.9103719e-07 -1.7573896e-06 3.1465908e-07 -0.0065398447 0 499300 -0.006539846 -0.006539846 -7.3492124e-07 -7.8078612e-07 -1.7341716e-06 3.1019403e-07 -0.006539846 0 499387 -0.0065398472 -0.0065398472 -7.266635e-07 -7.7202419e-07 -1.7143296e-06 3.063633e-07 -0.0065398472 0 Loop time of 43.8134 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653945018537 -0.0065398471572 -0.00653984717017 Force two-norm initial, final = 4.65287e-05 3.60149e-06 Force max component initial, final = 4.49143e-05 7.6942e-07 Final line search alpha, max atom move = 1 7.6942e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.185 | 39.185 | 39.185 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0844 | 1.0844 | 1.0844 | 0.0 | 2.47 Output | 0.0033376 | 0.0033376 | 0.0033376 | 0.0 | 0.01 Modify | 0.092167 | 0.092167 | 0.092167 | 0.0 | 0.21 Other | | 3.448 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499387 -0.0065441193 -0.0065441193 -0.0063374615 0.0010207136 -0.00012616638 -0.019906932 -0.0065441193 0 499400 -0.0065441358 -0.0065441358 -0.0009945126 0.0017969333 0.0012034295 -0.0059839006 -0.0065441358 0 499500 -0.0065441531 -0.0065441531 -5.2633613e-06 -1.126491e-06 -1.0542342e-05 -4.1212504e-06 -0.0065441531 0 499600 -0.006544168 -0.006544168 -5.1200454e-06 -3.2084788e-06 -1.0422775e-05 -1.7288818e-06 -0.006544168 0 499700 -0.0065441824 -0.0065441824 -4.9861853e-06 -3.1454098e-06 -1.0221676e-05 -1.5914702e-06 -0.0065441824 0 499800 -0.0065441963 -0.0065441963 -4.8570113e-06 -3.0806304e-06 -1.0027173e-05 -1.4632307e-06 -0.0065441963 0 499900 -0.0065442097 -0.0065442097 -4.7323218e-06 -3.0175249e-06 -9.8367941e-06 -1.3426464e-06 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-0.0065446585 0 509100 -0.0065446604 -0.0065446604 -8.9127299e-07 -6.771354e-07 -2.2203649e-06 2.2368132e-07 -0.0065446604 0 509200 -0.0065446623 -0.0065446623 -8.801224e-07 -6.6887942e-07 -2.192434e-06 2.2094625e-07 -0.0065446623 0 509300 -0.0065446642 -0.0065446642 -8.6918486e-07 -6.6077323e-07 -2.1650171e-06 2.1823571e-07 -0.0065446642 0 509387 -0.0065446658 -0.0065446658 -8.5983846e-07 -6.5384012e-07 -2.1415736e-06 2.1589831e-07 -0.0065446658 0 Loop time of 43.7655 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654411929154 -0.0065446658276 -0.00654466584628 Force two-norm initial, final = 5.42439e-05 4.32224e-06 Force max component initial, final = 5.27e-05 9.95549e-07 Final line search alpha, max atom move = 1 9.95549e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.747 | 39.747 | 39.747 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95456 | 0.95456 | 0.95456 | 0.0 | 2.18 Output | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.05 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.26 Other | | 2.928 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509387 -0.0065483388 -0.0065483388 -0.0053572515 0.0014382828 0.00094274779 -0.018452785 -0.0065483388 0 509400 -0.0065483539 -0.0065483539 -0.00084046066 0.0017217388 0.001423 -0.0056661208 -0.0065483539 0 509500 -0.0065483731 -0.0065483731 -5.278759e-06 7.6442474e-10 -1.0703073e-05 -5.1339681e-06 -0.0065483731 0 509600 -0.0065483901 -0.0065483901 -5.1358197e-06 -1.7195394e-06 -1.0939478e-05 -2.7484421e-06 -0.0065483901 0 509700 -0.0065484065 -0.0065484065 -5.0015519e-06 -1.683054e-06 -1.0736233e-05 -2.5853692e-06 -0.0065484065 0 509800 -0.0065484223 -0.0065484223 -4.8720568e-06 -1.6453692e-06 -1.053852e-05 -2.4322807e-06 -0.0065484223 0 509900 -0.0065484376 -0.0065484376 -4.7471269e-06 -1.6088676e-06 -1.0344873e-05 -2.2876406e-06 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-2.5533324e-06 2.8585358e-08 -0.0065494553 0 519100 -0.0065494579 -0.0065494579 -9.6017988e-07 -3.8638462e-07 -2.5223298e-06 2.8174802e-08 -0.0065494579 0 519200 -0.0065494604 -0.0065494604 -9.4874494e-07 -3.8209041e-07 -2.4918877e-06 2.7743309e-08 -0.0065494604 0 519300 -0.0065494629 -0.0065494629 -9.3752392e-07 -3.7787081e-07 -2.4619942e-06 2.7293277e-08 -0.0065494629 0 519387 -0.006549465 -0.006549465 -9.2793161e-07 -3.742592e-07 -2.436424e-06 2.6888379e-08 -0.006549465 0 Loop time of 43.8482 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654833877955 -0.00654946501355 -0.00654946503821 Force two-norm initial, final = 5.08268e-05 4.96542e-06 Force max component initial, final = 4.88234e-05 1.16621e-06 Final line search alpha, max atom move = 1 1.16621e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.375 | 39.375 | 39.375 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1594 | 1.1594 | 1.1594 | 0.0 | 2.64 Output | 0.023771 | 0.023771 | 0.023771 | 0.0 | 0.05 Modify | 0.031304 | 0.031304 | 0.031304 | 0.0 | 0.07 Other | | 3.259 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519387 -0.0065533521 -0.0065533521 -0.0055669046 0.00099029615 0.0012550145 -0.018946024 -0.0065533521 0 519400 -0.0065533681 -0.0065533681 -0.00087059201 0.0015795066 0.0016225724 -0.005813855 -0.0065533681 0 519500 -0.0065533898 -0.0065533898 -5.1842466e-06 1.3355298e-06 -1.0553465e-05 -6.3348042e-06 -0.0065533898 0 519600 -0.006553409 -0.006553409 -5.0453203e-06 -3.6290574e-08 -1.1263038e-05 -3.8366327e-06 -0.006553409 0 519700 -0.0065534275 -0.0065534275 -4.9140042e-06 -2.7793864e-08 -1.1062436e-05 -3.6517829e-06 -0.0065534275 0 519800 -0.0065534455 -0.0065534455 -4.7874048e-06 -1.8717711e-08 -1.0866041e-05 -3.4774554e-06 -0.0065534455 0 519900 -0.0065534628 -0.0065534628 -4.665317e-06 -1.0337537e-08 -1.0673543e-05 -3.3120707e-06 -0.0065534628 0 520000 -0.0065534796 -0.0065534796 -4.5475473e-06 -2.6132775e-09 -1.0484863e-05 -3.1551659e-06 -0.0065534796 0 520100 -0.0065534959 -0.0065534959 -4.4339117e-06 4.4951729e-09 -1.0299927e-05 -3.006303e-06 -0.0065534959 0 520200 -0.0065535117 -0.0065535117 -4.3242349e-06 1.1025614e-08 -1.0118664e-05 -2.8650669e-06 -0.0065535117 0 520300 -0.006553527 -0.006553527 -4.2183501e-06 1.7013691e-08 -9.9410001e-06 -2.731064e-06 -0.006553527 0 520400 -0.0065535418 -0.0065535418 -4.1160986e-06 2.249301e-08 -9.7668672e-06 -2.6039215e-06 -0.0065535418 0 520500 -0.0065535562 -0.0065535562 -4.017329e-06 2.7495236e-08 -9.5961964e-06 -2.4832858e-06 -0.0065535562 0 520600 -0.0065535701 -0.0065535701 -3.9218973e-06 3.2050244e-08 -9.4289205e-06 -2.3688216e-06 -0.0065535701 0 520700 -0.0065535837 -0.0065535837 -3.8296662e-06 3.6186182e-08 -9.2649736e-06 -2.2602112e-06 -0.0065535837 0 520800 -0.0065535968 -0.0065535968 -3.7405049e-06 3.9929586e-08 -9.1042911e-06 -2.1571532e-06 -0.0065535968 0 520900 -0.0065536096 -0.0065536096 -3.6542887e-06 4.3305467e-08 -8.9468095e-06 -2.059362e-06 -0.0065536096 0 521000 -0.006553622 -0.006553622 -3.5708986e-06 4.6337413e-08 -8.7924664e-06 -1.9665667e-06 -0.006553622 0 521100 -0.0065536341 -0.0065536341 -3.4902211e-06 4.9047646e-08 -8.6412007e-06 -1.8785102e-06 -0.0065536341 0 521200 -0.0065536459 -0.0065536459 -3.4121481e-06 5.1457108e-08 -8.4929524e-06 -1.794949e-06 -0.0065536459 0 521300 -0.0065536573 -0.0065536573 -3.3365763e-06 5.358555e-08 -8.3476624e-06 -1.715652e-06 -0.0065536573 0 521400 -0.0065536684 -0.0065536684 -3.2634071e-06 5.5451549e-08 -8.2052728e-06 -1.6404001e-06 -0.0065536684 0 521500 -0.0065536793 -0.0065536793 -3.1925465e-06 5.7072653e-08 -8.0657268e-06 -1.5689853e-06 -0.0065536793 0 521600 -0.0065536898 -0.0065536898 -3.1239045e-06 5.8465366e-08 -7.9289684e-06 -1.5012105e-06 -0.0065536898 0 521700 -0.0065537001 -0.0065537001 -3.0573954e-06 5.9645234e-08 -7.7949427e-06 -1.4368887e-06 -0.0065537001 0 521800 -0.0065537101 -0.0065537101 -2.9929372e-06 6.0626899e-08 -7.6635958e-06 -1.3758426e-06 -0.0065537101 0 521900 -0.0065537199 -0.0065537199 -2.9304514e-06 6.1424163e-08 -7.5348747e-06 -1.3179037e-06 -0.0065537199 0 522000 -0.0065537294 -0.0065537294 -2.8698633e-06 6.2050012e-08 -7.4087275e-06 -1.2629126e-06 -0.0065537294 0 522100 -0.0065537387 -0.0065537387 -2.8111013e-06 6.2516678e-08 -7.2851029e-06 -1.2107177e-06 -0.0065537387 0 522200 -0.0065537478 -0.0065537478 -2.7540968e-06 6.2835646e-08 -7.1639507e-06 -1.1611753e-06 -0.0065537478 0 522300 -0.0065537567 -0.0065537567 -2.6987844e-06 6.3017767e-08 -7.0452217e-06 -1.1141493e-06 -0.0065537567 0 522400 -0.0065537654 -0.0065537654 -2.6451015e-06 6.3073211e-08 -6.9288674e-06 -1.0695102e-06 -0.0065537654 0 522500 -0.0065537738 -0.0065537738 -2.592988e-06 6.3011552e-08 -6.8148403e-06 -1.0271354e-06 -0.0065537738 0 522600 -0.0065537821 -0.0065537821 -2.5423867e-06 6.2841807e-08 -6.7030935e-06 -9.8690846e-07 -0.0065537821 0 522700 -0.0065537902 -0.0065537902 -2.4932426e-06 6.2572448e-08 -6.5935812e-06 -9.4871899e-07 -0.0065537902 0 522800 -0.0065537981 -0.0065537981 -2.445503e-06 6.2211437e-08 -6.4862583e-06 -9.1246219e-07 -0.0065537981 0 522900 -0.0065538059 -0.0065538059 -2.3991177e-06 6.1766239e-08 -6.3810806e-06 -8.7803865e-07 -0.0065538059 0 523000 -0.0065538135 -0.0065538135 -2.3540383e-06 6.1243887e-08 -6.2780047e-06 -8.4535405e-07 -0.0065538135 0 523100 -0.0065538209 -0.0065538209 -2.3102186e-06 6.0650968e-08 -6.1769877e-06 -8.1431889e-07 -0.0065538209 0 523200 -0.0065538281 -0.0065538281 -2.2676142e-06 5.9993681e-08 -6.077988e-06 -7.8484822e-07 -0.0065538281 0 523300 -0.0065538353 -0.0065538353 -2.2261826e-06 5.9277811e-08 -5.9809642e-06 -7.5686151e-07 -0.0065538353 0 523400 -0.0065538423 -0.0065538423 -2.1858832e-06 5.8508823e-08 -5.8858762e-06 -7.3028229e-07 -0.0065538423 0 523500 -0.0065538491 -0.0065538491 -2.1466768e-06 5.7691812e-08 -5.7926842e-06 -7.0503803e-07 -0.0065538491 0 523600 -0.0065538558 -0.0065538558 -2.1085259e-06 5.6831561e-08 -5.7013494e-06 -6.8105989e-07 -0.0065538558 0 523700 -0.0065538624 -0.0065538624 -2.0713945e-06 5.5932555e-08 -5.6118336e-06 -6.5828258e-07 -0.0065538624 0 523800 -0.0065538688 -0.0065538688 -2.0352482e-06 5.4998977e-08 -5.5240994e-06 -6.3664412e-07 -0.0065538688 0 523900 -0.0065538752 -0.0065538752 -2.0000537e-06 5.4034772e-08 -5.43811e-06 -6.1608571e-07 -0.0065538752 0 524000 -0.0065538814 -0.0065538814 -1.9657792e-06 5.3043576e-08 -5.3538295e-06 -5.9655158e-07 -0.0065538814 0 524100 -0.0065538875 -0.0065538875 -1.9323941e-06 5.2028842e-08 -5.2712223e-06 -5.7798879e-07 -0.0065538875 0 524200 -0.0065538935 -0.0065538935 -1.8998691e-06 5.0993762e-08 -5.1902539e-06 -5.6034709e-07 -0.0065538935 0 524300 -0.0065538994 -0.0065538994 -1.8681759e-06 4.9941313e-08 -5.1108903e-06 -5.4357888e-07 -0.0065538994 0 524400 -0.0065539052 -0.0065539052 -1.8372875e-06 4.8874296e-08 -5.0330979e-06 -5.276389e-07 -0.0065539052 0 524500 -0.0065539109 -0.0065539109 -1.8071778e-06 4.7795297e-08 -4.9568442e-06 -5.124843e-07 -0.0065539109 0 524600 -0.0065539165 -0.0065539165 -1.7778216e-06 4.6706727e-08 -4.8820971e-06 -4.9807435e-07 -0.0065539165 0 524700 -0.006553922 -0.006553922 -1.7491949e-06 4.5610852e-08 -4.808825e-06 -4.8437043e-07 -0.006553922 0 524800 -0.0065539274 -0.0065539274 -1.7212745e-06 4.4509742e-08 -4.7369972e-06 -4.7133593e-07 -0.0065539274 0 524900 -0.0065539327 -0.0065539327 -1.694038e-06 4.3405344e-08 -4.6665833e-06 -4.5893607e-07 -0.0065539327 0 525000 -0.0065539379 -0.0065539379 -1.6674641e-06 4.2299451e-08 -4.5975538e-06 -4.4713789e-07 -0.0065539379 0 525100 -0.0065539431 -0.0065539431 -1.641532e-06 4.1193713e-08 -4.5298796e-06 -4.3591009e-07 -0.0065539431 0 525200 -0.0065539481 -0.0065539481 -1.6162218e-06 4.0089714e-08 -4.4635322e-06 -4.25223e-07 -0.0065539481 0 525300 -0.0065539531 -0.0065539531 -1.5915144e-06 3.8988832e-08 -4.3984836e-06 -4.1504849e-07 -0.0065539531 0 525400 -0.0065539581 -0.0065539581 -1.5673913e-06 3.7892399e-08 -4.3347066e-06 -4.0535982e-07 -0.0065539581 0 525500 -0.0065539629 -0.0065539629 -1.5438348e-06 3.6801615e-08 -4.2721743e-06 -3.9613168e-07 -0.0065539629 0 525600 -0.0065539677 -0.0065539677 -1.5208276e-06 3.5717592e-08 -4.2108605e-06 -3.8734002e-07 -0.0065539677 0 525700 -0.0065539724 -0.0065539724 -1.4983534e-06 3.4641348e-08 -4.1507394e-06 -3.7896206e-07 -0.0065539724 0 525800 -0.006553977 -0.006553977 -1.4763961e-06 3.3573817e-08 -4.0917859e-06 -3.7097616e-07 -0.006553977 0 525900 -0.0065539816 -0.0065539816 -1.4549404e-06 3.2515842e-08 -4.0339752e-06 -3.6336184e-07 -0.0065539816 0 526000 -0.0065539861 -0.0065539861 -1.4339715e-06 3.1468191e-08 -3.9772831e-06 -3.5609962e-07 -0.0065539861 0 526100 -0.0065539905 -0.0065539905 -1.4134752e-06 3.0431603e-08 -3.921686e-06 -3.4917105e-07 -0.0065539905 0 526200 -0.0065539949 -0.0065539949 -1.3934376e-06 2.9406668e-08 -3.8671607e-06 -3.4255866e-07 -0.0065539949 0 526300 -0.0065539992 -0.0065539992 -1.3738454e-06 2.8393986e-08 -3.8136844e-06 -3.3624585e-07 -0.0065539992 0 526400 -0.0065540035 -0.0065540035 -1.3546859e-06 2.7394056e-08 -3.7612349e-06 -3.3021688e-07 -0.0065540035 0 526500 -0.0065540077 -0.0065540077 -1.3359466e-06 2.6407351e-08 -3.7097904e-06 -3.2445681e-07 -0.0065540077 0 526600 -0.0065540118 -0.0065540118 -1.3176156e-06 2.5434273e-08 -3.6593296e-06 -3.1895152e-07 -0.0065540118 0 526700 -0.0065540159 -0.0065540159 -1.2996813e-06 2.4475176e-08 -3.6098316e-06 -3.136876e-07 -0.0065540159 0 526800 -0.00655402 -0.00655402 -1.2821326e-06 2.3530373e-08 -3.5612758e-06 -3.0865231e-07 -0.00655402 0 526900 -0.006554024 -0.006554024 -1.2649586e-06 2.2600148e-08 -3.5136424e-06 -3.0383358e-07 -0.006554024 0 527000 -0.0065540279 -0.0065540279 -1.248149e-06 2.1684722e-08 -3.4669118e-06 -2.9922001e-07 -0.0065540279 0 527100 -0.0065540318 -0.0065540318 -1.2316937e-06 2.0784297e-08 -3.4210646e-06 -2.9480073e-07 -0.0065540318 0 527200 -0.0065540356 -0.0065540356 -1.2155829e-06 1.989903e-08 -3.3760822e-06 -2.9056549e-07 -0.0065540356 0 527300 -0.0065540394 -0.0065540394 -1.1998072e-06 1.9029056e-08 -3.3319462e-06 -2.8650454e-07 -0.0065540394 0 527400 -0.0065540432 -0.0065540432 -1.1843576e-06 1.8174469e-08 -3.2886386e-06 -2.8260864e-07 -0.0065540432 0 527500 -0.0065540469 -0.0065540469 -1.1692252e-06 1.7335342e-08 -3.2461418e-06 -2.7886905e-07 -0.0065540469 0 527600 -0.0065540506 -0.0065540506 -1.1544014e-06 1.6511729e-08 -3.2044385e-06 -2.7527749e-07 -0.0065540506 0 527700 -0.0065540542 -0.0065540542 -1.1398781e-06 1.5703644e-08 -3.1635119e-06 -2.718261e-07 -0.0065540542 0 527800 -0.0065540578 -0.0065540578 -1.1256473e-06 1.4911093e-08 -3.1233456e-06 -2.6850741e-07 -0.0065540578 0 527900 -0.0065540613 -0.0065540613 -1.1117012e-06 1.413406e-08 -3.0839233e-06 -2.6531436e-07 -0.0065540613 0 528000 -0.0065540648 -0.0065540648 -1.0980324e-06 1.3372495e-08 -3.0452293e-06 -2.6224032e-07 -0.0065540648 0 528100 -0.0065540683 -0.0065540683 -1.0846336e-06 1.2626348e-08 -3.0072482e-06 -2.5927892e-07 -0.0065540683 0 528200 -0.0065540717 -0.0065540717 -1.0714978e-06 1.1895546e-08 -2.9699647e-06 -2.5642417e-07 -0.0065540717 0 528300 -0.0065540751 -0.0065540751 -1.0586182e-06 1.1180019e-08 -2.9333642e-06 -2.5367036e-07 -0.0065540751 0 528400 -0.0065540784 -0.0065540784 -1.0459882e-06 1.0479638e-08 -2.8974321e-06 -2.5101215e-07 -0.0065540784 0 528500 -0.0065540817 -0.0065540817 -1.0336015e-06 9.7943116e-09 -2.8621544e-06 -2.4844442e-07 -0.0065540817 0 528600 -0.006554085 -0.006554085 -1.0214518e-06 9.1239087e-09 -2.8275171e-06 -2.4596235e-07 -0.006554085 0 528700 -0.0065540882 -0.0065540882 -1.0095332e-06 8.4683044e-09 -2.7935066e-06 -2.4356137e-07 -0.0065540882 0 528800 -0.0065540914 -0.0065540914 -9.9783991e-07 7.8273392e-09 -2.7601099e-06 -2.4123714e-07 -0.0065540914 0 528900 -0.0065540946 -0.0065540946 -9.8636619e-07 7.2008695e-09 -2.7273139e-06 -2.3898558e-07 -0.0065540946 0 529000 -0.0065540978 -0.0065540978 -9.7510664e-07 6.5887466e-09 -2.6951059e-06 -2.3680281e-07 -0.0065540978 0 529100 -0.0065541009 -0.0065541009 -9.6405594e-07 5.9907813e-09 -2.6634735e-06 -2.3468514e-07 -0.0065541009 0 529200 -0.0065541039 -0.0065541039 -9.5320897e-07 5.4068171e-09 -2.6324046e-06 -2.3262914e-07 -0.0065541039 0 529300 -0.006554107 -0.006554107 -9.4256072e-07 4.8366703e-09 -2.6018874e-06 -2.3063147e-07 -0.006554107 0 529387 -0.0065543414 -0.0065543414 -9.6847792e-07 3.6857126e-07 -2.5752338e-06 -6.9877124e-07 -0.0065543414 0 Loop time of 43.6391 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655335213714 -0.00655434136789 -0.00655434139911 Force two-norm initial, final = 5.22453e-05 5.58776e-06 Force max component initial, final = 5.01013e-05 1.34756e-06 Final line search alpha, max atom move = 1 1.34756e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.297 | 39.297 | 39.297 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0193 | 1.0193 | 1.0193 | 0.0 | 2.34 Output | 0.019699 | 0.019699 | 0.019699 | 0.0 | 0.05 Modify | 0.0474 | 0.0474 | 0.0474 | 0.0 | 0.11 Other | | 3.256 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529387 -0.0065584971 -0.0065584971 -0.0058594591 0.00013485026 0.0014848789 -0.019198106 -0.0065584971 0 529400 -0.0065585135 -0.0065585135 -0.00091260995 0.0012880031 0.0018278086 -0.0058536415 -0.0065585135 0 529500 -0.0065585365 -0.0065585365 -4.8185902e-06 2.4017621e-06 -9.5782793e-06 -7.2792535e-06 -0.0065585365 0 529600 -0.0065585571 -0.0065585571 -4.6913006e-06 1.635977e-06 -1.0964735e-05 -4.7451433e-06 -0.0065585571 0 529700 -0.006558577 -0.006558577 -4.5699492e-06 1.6187535e-06 -1.0777052e-05 -4.5515497e-06 -0.006558577 0 529800 -0.0065585963 -0.0065585963 -4.453002e-06 1.600815e-06 -1.0591521e-05 -4.3682995e-06 -0.0065585963 0 529900 -0.0065586151 -0.0065586151 -4.3402686e-06 1.5826322e-06 -1.040958e-05 -4.1938577e-06 -0.0065586151 0 530000 -0.0065586332 -0.0065586332 -4.2315675e-06 1.5642441e-06 -1.0231162e-05 -4.0277844e-06 -0.0065586332 0 530100 -0.0065586508 -0.0065586508 -4.1267262e-06 1.5456848e-06 -1.0056201e-05 -3.8696628e-06 -0.0065586508 0 530200 -0.0065586679 -0.0065586679 -4.0255804e-06 1.5269862e-06 -9.8846301e-06 -3.7190973e-06 -0.0065586679 0 530300 -0.0065586845 -0.0065586845 -3.9279735e-06 1.508178e-06 -9.7163862e-06 -3.5757123e-06 -0.0065586845 0 530400 -0.0065587007 -0.0065587007 -3.8337565e-06 1.489288e-06 -9.551406e-06 -3.4391514e-06 -0.0065587007 0 530500 -0.0065587164 -0.0065587164 -3.7427874e-06 1.4703418e-06 -9.3896277e-06 -3.3090762e-06 -0.0065587164 0 530600 -0.0065587316 -0.0065587316 -3.6549309e-06 1.4513637e-06 -9.2309909e-06 -3.1851655e-06 -0.0065587316 0 530700 -0.0065587464 -0.0065587464 -3.570058e-06 1.4323759e-06 -9.0754359e-06 -3.0671141e-06 -0.0065587464 0 530800 -0.0065587608 -0.0065587608 -3.4880459e-06 1.4133993e-06 -8.9229045e-06 -2.9546324e-06 -0.0065587608 0 530900 -0.0065587749 -0.0065587749 -3.4087773e-06 1.3944531e-06 -8.7733393e-06 -2.8474455e-06 -0.0065587749 0 531000 -0.0065587886 -0.0065587886 -3.3321404e-06 1.3755552e-06 -8.6266841e-06 -2.7452922e-06 -0.0065587886 0 531100 -0.0065588019 -0.0065588019 -3.2580285e-06 1.3567221e-06 -8.4828835e-06 -2.6479242e-06 -0.0065588019 0 531200 -0.0065588148 -0.0065588148 -3.1863401e-06 1.3379692e-06 -8.3418833e-06 -2.5551061e-06 -0.0065588148 0 531300 -0.0065588275 -0.0065588275 -3.1169779e-06 1.3193106e-06 -8.2036301e-06 -2.4666141e-06 -0.0065588275 0 531400 -0.0065588398 -0.0065588398 -3.0498493e-06 1.3007593e-06 -8.0680715e-06 -2.3822355e-06 -0.0065588398 0 531500 -0.0065588518 -0.0065588518 -2.9848658e-06 1.2823272e-06 -7.935156e-06 -2.3017685e-06 -0.0065588518 0 531600 -0.0065588636 -0.0065588636 -2.9219429e-06 1.2640255e-06 -7.8048329e-06 -2.2250212e-06 -0.0065588636 0 531700 -0.006558875 -0.006558875 -2.8609999e-06 1.2458641e-06 -7.6770525e-06 -2.1518113e-06 -0.006558875 0 531800 -0.0065588862 -0.0065588862 -2.8019598e-06 1.2278522e-06 -7.551766e-06 -2.0819657e-06 -0.0065588862 0 531900 -0.0065588972 -0.0065588972 -2.7447489e-06 1.2099983e-06 -7.4289253e-06 -2.0153197e-06 -0.0065588972 0 532000 -0.0065589078 -0.0065589078 -2.6892968e-06 1.19231e-06 -7.3084831e-06 -1.9517172e-06 -0.0065589078 0 532100 -0.0065589183 -0.0065589183 -2.6355361e-06 1.1747941e-06 -7.1903931e-06 -1.8910094e-06 -0.0065589183 0 532200 -0.0065589285 -0.0065589285 -2.5834027e-06 1.157457e-06 -7.0746096e-06 -1.8330553e-06 -0.0065589285 0 532300 -0.0065589384 -0.0065589384 -2.5328348e-06 1.1403041e-06 -6.9610879e-06 -1.7777207e-06 -0.0065589384 0 532400 -0.0065589482 -0.0065589482 -2.4837738e-06 1.1233405e-06 -6.8497838e-06 -1.724878e-06 -0.0065589482 0 532500 -0.0065589578 -0.0065589578 -2.4361632e-06 1.1065706e-06 -6.740654e-06 -1.6744061e-06 -0.0065589578 0 532600 -0.0065589671 -0.0065589671 -2.3899492e-06 1.0899982e-06 -6.6336561e-06 -1.6261898e-06 -0.0065589671 0 532700 -0.0065589763 -0.0065589763 -2.3450803e-06 1.0736269e-06 -6.5287483e-06 -1.5801197e-06 -0.0065589763 0 532800 -0.0065589853 -0.0065589853 -2.3015071e-06 1.0574595e-06 -6.4258893e-06 -1.5360916e-06 -0.0065589853 0 532900 -0.0065589941 -0.0065589941 -2.2591823e-06 1.0414986e-06 -6.325039e-06 -1.4940067e-06 -0.0065589941 0 533000 -0.0065590027 -0.0065590027 -2.2180607e-06 1.0257463e-06 -6.2261575e-06 -1.4537709e-06 -0.0065590027 0 533100 -0.0065590111 -0.0065590111 -2.1780989e-06 1.0102043e-06 -6.1292061e-06 -1.4152949e-06 -0.0065590111 0 533200 -0.0065590194 -0.0065590194 -2.1392554e-06 9.9487389e-07 -6.0341463e-06 -1.3784936e-06 -0.0065590194 0 533300 -0.0065590276 -0.0065590276 -2.1014903e-06 9.7975625e-07 -5.9409407e-06 -1.3432864e-06 -0.0065590276 0 533400 -0.0065590356 -0.0065590356 -2.0647655e-06 9.6485208e-07 -5.8495523e-06 -1.3095964e-06 -0.0065590356 0 533500 -0.0065590434 -0.0065590434 -2.0290445e-06 9.5016181e-07 -5.7599448e-06 -1.2773506e-06 -0.0065590434 0 533600 -0.0065590511 -0.0065590511 -1.9942922e-06 9.3568567e-07 -5.6720827e-06 -1.2464796e-06 -0.0065590511 0 533700 -0.0065590586 -0.0065590586 -1.9604749e-06 9.2142354e-07 -5.5859309e-06 -1.2169174e-06 -0.0065590586 0 533800 -0.0065590661 -0.0065590661 -1.9275604e-06 9.0737515e-07 -5.5014551e-06 -1.1886012e-06 -0.0065590661 0 533900 -0.0065590734 -0.0065590734 -1.8955177e-06 8.9354e-07 -5.4186217e-06 -1.1614713e-06 -0.0065590734 0 534000 -0.0065590805 -0.0065590805 -1.8643171e-06 8.7991737e-07 -5.3373976e-06 -1.135471e-06 -0.0065590805 0 534100 -0.0065590876 -0.0065590876 -1.83393e-06 8.6650638e-07 -5.2577502e-06 -1.1105463e-06 -0.0065590876 0 534200 -0.0065590945 -0.0065590945 -1.8043292e-06 8.5330596e-07 -5.1796476e-06 -1.086646e-06 -0.0065590945 0 534300 -0.0065591013 -0.0065591013 -1.7754883e-06 8.4031489e-07 -5.1030587e-06 -1.0637212e-06 -0.0065591013 0 534400 -0.0065591081 -0.0065591081 -1.7473821e-06 8.2753182e-07 -5.0279526e-06 -1.0417255e-06 -0.0065591081 0 534500 -0.0065591147 -0.0065591147 -1.7199863e-06 8.1495525e-07 -4.9542993e-06 -1.0206149e-06 -0.0065591147 0 534600 -0.0065591212 -0.0065591212 -1.6932776e-06 8.0258355e-07 -4.8820691e-06 -1.0003472e-06 -0.0065591212 0 534700 -0.0065591276 -0.0065591276 -1.6672336e-06 7.9041501e-07 -4.8112331e-06 -9.8088259e-07 -0.0065591276 0 534800 -0.0065591339 -0.0065591339 -1.6418327e-06 7.784478e-07 -4.7417628e-06 -9.6218313e-07 -0.0065591339 0 534900 -0.0065591401 -0.0065591401 -1.6170543e-06 7.6668001e-07 -4.6736303e-06 -9.4421268e-07 -0.0065591401 0 535000 -0.0065591462 -0.0065591462 -1.5928785e-06 7.551096e-07 -4.6068082e-06 -9.269369e-07 -0.0065591462 0 535100 -0.0065591522 -0.0065591522 -1.5692861e-06 7.4373453e-07 -4.5412696e-06 -9.1032309e-07 -0.0065591522 0 535200 -0.0065591581 -0.0065591581 -1.5462586e-06 7.3255263e-07 -4.4769882e-06 -8.9434021e-07 -0.0065591581 0 535300 -0.006559164 -0.006559164 -1.5237784e-06 7.215617e-07 -4.4139382e-06 -8.7895867e-07 -0.006559164 0 535400 -0.0065591697 -0.0065591697 -1.5018284e-06 7.1075947e-07 -4.3520942e-06 -8.6415035e-07 -0.0065591697 0 535500 -0.0065591754 -0.0065591754 -1.4803921e-06 7.0014366e-07 -4.2914314e-06 -8.498885e-07 -0.0065591754 0 535600 -0.006559181 -0.006559181 -1.4594538e-06 6.8971189e-07 -4.2319255e-06 -8.3614767e-07 -0.006559181 0 535700 -0.0065591866 -0.0065591866 -1.4389981e-06 6.7946178e-07 -4.1735525e-06 -8.2290365e-07 -0.0065591866 0 535800 -0.006559192 -0.006559192 -1.4190105e-06 6.6939093e-07 -4.1162892e-06 -8.1013339e-07 -0.006559192 0 535900 -0.0065591974 -0.0065591974 -1.3994768e-06 6.5949688e-07 -4.0601124e-06 -7.9781498e-07 -0.0065591974 0 536000 -0.0065592027 -0.0065592027 -1.3803834e-06 6.4977719e-07 -4.0049999e-06 -7.8592758e-07 -0.0065592027 0 536100 -0.006559208 -0.006559208 -1.3617171e-06 6.4022935e-07 -3.9509295e-06 -7.7445131e-07 -0.006559208 0 536200 -0.0065592132 -0.0065592132 -1.3434653e-06 6.3085089e-07 -3.8978796e-06 -7.6336735e-07 -0.0065592132 0 536300 -0.0065592183 -0.0065592183 -1.3256158e-06 6.2163931e-07 -3.8458291e-06 -7.5265768e-07 -0.0065592183 0 536400 -0.0065592233 -0.0065592233 -1.3081568e-06 6.1259208e-07 -3.7947573e-06 -7.4230525e-07 -0.0065592233 0 536500 -0.0065592283 -0.0065592283 -1.291077e-06 6.037067e-07 -3.7446438e-06 -7.3229378e-07 -0.0065592283 0 536600 -0.0065592333 -0.0065592333 -1.2743653e-06 5.9498068e-07 -3.6954688e-06 -7.2260776e-07 -0.0065592333 0 536700 -0.0065592381 -0.0065592381 -1.2580112e-06 5.8641149e-07 -3.6472127e-06 -7.132325e-07 -0.0065592381 0 536800 -0.0065592429 -0.0065592429 -1.2420046e-06 5.7799663e-07 -3.5998565e-06 -7.0415397e-07 -0.0065592429 0 536900 -0.0065592477 -0.0065592477 -1.2263355e-06 5.6973363e-07 -3.5533814e-06 -6.9535881e-07 -0.0065592477 0 537000 -0.0065592524 -0.0065592524 -1.2109945e-06 5.6161998e-07 -3.5077691e-06 -6.8683434e-07 -0.0065592524 0 537100 -0.006559257 -0.006559257 -1.1959723e-06 5.5365323e-07 -3.4630018e-06 -6.7856846e-07 -0.006559257 0 537200 -0.0065592616 -0.0065592616 -1.1812601e-06 5.4583092e-07 -3.4190617e-06 -6.7054967e-07 -0.0065592616 0 537300 -0.0065592662 -0.0065592662 -1.1668494e-06 5.3815063e-07 -3.3759317e-06 -6.6276702e-07 -0.0065592662 0 537400 -0.0065592707 -0.0065592707 -1.1527317e-06 5.3060991e-07 -3.333595e-06 -6.5521009e-07 -0.0065592707 0 537500 -0.0065592751 -0.0065592751 -1.1388992e-06 5.2320638e-07 -3.2920349e-06 -6.4786893e-07 -0.0065592751 0 537600 -0.0065592795 -0.0065592795 -1.125344e-06 5.1593765e-07 -3.2512355e-06 -6.4073413e-07 -0.0065592795 0 537700 -0.0065592839 -0.0065592839 -1.1120587e-06 5.0880137e-07 -3.2111808e-06 -6.3379666e-07 -0.0065592839 0 537800 -0.0065592881 -0.0065592881 -1.099036e-06 5.017952e-07 -3.1718553e-06 -6.2704798e-07 -0.0065592881 0 537900 -0.0065592924 -0.0065592924 -1.086269e-06 4.9491682e-07 -3.1332439e-06 -6.2047994e-07 -0.0065592924 0 538000 -0.0065592966 -0.0065592966 -1.0737509e-06 4.8816396e-07 -3.0953318e-06 -6.1408473e-07 -0.0065592966 0 538100 -0.0065593008 -0.0065593008 -1.061475e-06 4.8153435e-07 -3.0581043e-06 -6.0785503e-07 -0.0065593008 0 538200 -0.0065593049 -0.0065593049 -1.0494351e-06 4.7502577e-07 -3.0215473e-06 -6.0178375e-07 -0.0065593049 0 538300 -0.006559309 -0.006559309 -1.037625e-06 4.68636e-07 -2.9856468e-06 -5.9586419e-07 -0.006559309 0 538400 -0.006559313 -0.006559313 -1.0260388e-06 4.6236286e-07 -2.9503893e-06 -5.9008998e-07 -0.006559313 0 538500 -0.006559317 -0.006559317 -1.0146707e-06 4.5620422e-07 -2.9157612e-06 -5.8445502e-07 -0.006559317 0 538600 -0.006559321 -0.006559321 -1.0035151e-06 4.5015792e-07 -2.8817497e-06 -5.7895354e-07 -0.006559321 0 538700 -0.0065593249 -0.0065593249 -9.9256663e-07 4.4422189e-07 -2.8483418e-06 -5.7358e-07 -0.0065593249 0 538800 -0.0065593288 -0.0065593288 -9.8182007e-07 4.3839408e-07 -2.8155251e-06 -5.6832916e-07 -0.0065593288 0 538900 -0.0065593326 -0.0065593326 -9.7127032e-07 4.3267243e-07 -2.7832874e-06 -5.6319602e-07 -0.0065593326 0 539000 -0.0065593364 -0.0065593364 -9.6091247e-07 4.2705495e-07 -2.7516166e-06 -5.5817577e-07 -0.0065593364 0 539100 -0.0065593402 -0.0065593402 -9.5074176e-07 4.2153966e-07 -2.720501e-06 -5.5326392e-07 -0.0065593402 0 539200 -0.0065593439 -0.0065593439 -9.4075356e-07 4.1612463e-07 -2.6899292e-06 -5.484561e-07 -0.0065593439 0 539300 -0.0065593476 -0.0065593476 -9.309434e-07 4.1080792e-07 -2.6598899e-06 -5.4374819e-07 -0.0065593476 0 539387 -0.0065593508 -0.0065593508 -9.2255e-07 4.0626091e-07 -2.6341804e-06 -5.3973053e-07 -0.0065593508 0 Loop time of 43.5643 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655849709019 -0.00655935079511 -0.00655935083166 Force two-norm initial, final = 5.29661e-05 6.04521e-06 Force max component initial, final = 5.07411e-05 1.40976e-06 Final line search alpha, max atom move = 1 1.40976e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1876 | 1.1876 | 1.1876 | 0.0 | 2.73 Output | 0.0033033 | 0.0033033 | 0.0033033 | 0.0 | 0.01 Modify | 0.010688 | 0.010688 | 0.010688 | 0.0 | 0.02 Other | | 2.851 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539387 -0.006563535 -0.006563535 -0.0058177459 -0.00095687507 0.0018925253 -0.018388888 -0.006563535 0 539400 -0.0065635502 -0.0065635502 -0.00090218476 0.00081213152 0.0020500044 -0.0055686902 -0.0065635502 0 539500 -0.0065635723 -0.0065635723 -4.060478e-06 2.6374919e-06 -7.3690301e-06 -7.4498959e-06 -0.0065635723 0 539600 -0.0065635922 -0.0065635922 -3.9551912e-06 2.8641589e-06 -9.6815169e-06 -5.0482156e-06 -0.0065635922 0 539700 -0.0065636115 -0.0065636115 -3.8535718e-06 2.8287689e-06 -9.520407e-06 -4.8690772e-06 -0.0065636115 0 539800 -0.0065636303 -0.0065636303 -3.7557176e-06 2.7904123e-06 -9.3584733e-06 -4.6990917e-06 -0.0065636303 0 539900 -0.0065636485 -0.0065636485 -3.6614659e-06 2.7522065e-06 -9.199697e-06 -4.5369072e-06 -0.0065636485 0 540000 -0.0065636662 -0.0065636662 -3.5706593e-06 2.7141892e-06 -9.0440256e-06 -4.3821414e-06 -0.0065636662 0 540100 -0.0065636834 -0.0065636834 -3.4831481e-06 2.6763863e-06 -8.8913985e-06 -4.234432e-06 -0.0065636834 0 540200 -0.0065637001 -0.0065637001 -3.3987896e-06 2.6388216e-06 -8.7417559e-06 -4.0934345e-06 -0.0065637001 0 540300 -0.0065637164 -0.0065637164 -3.3174482e-06 2.601517e-06 -8.5950397e-06 -3.958822e-06 -0.0065637164 0 540400 -0.0065637322 -0.0065637322 -3.2389946e-06 2.5644928e-06 -8.4511927e-06 -3.8302839e-06 -0.0065637322 0 540500 -0.0065637477 -0.0065637477 -3.1633056e-06 2.5277674e-06 -8.310159e-06 -3.7075253e-06 -0.0065637477 0 540600 -0.0065637627 -0.0065637627 -3.0902641e-06 2.4913575e-06 -8.1718838e-06 -3.5902659e-06 -0.0065637627 0 540700 -0.0065637773 -0.0065637773 -3.0197582e-06 2.4552784e-06 -8.0363133e-06 -3.4782396e-06 -0.0065637773 0 540800 -0.0065637916 -0.0065637916 -2.9516814e-06 2.4195442e-06 -7.9033949e-06 -3.3711935e-06 -0.0065637916 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-1.0113546e-06 -0.0065643103 0 547300 -0.0065643152 -0.0065643152 -1.0460713e-06 9.3229131e-07 -3.0693656e-06 -1.0011397e-06 -0.0065643152 0 547400 -0.0065643202 -0.0065643202 -1.0344819e-06 9.2002578e-07 -3.0323024e-06 -9.9116922e-07 -0.0065643202 0 547500 -0.006564325 -0.006564325 -1.023121e-06 9.0798262e-07 -2.9959118e-06 -9.8143373e-07 -0.006564325 0 547600 -0.0065643298 -0.0065643298 -1.0119821e-06 8.961577e-07 -2.96018e-06 -9.7192415e-07 -0.0065643298 0 547700 -0.0065643346 -0.0065643346 -1.0010593e-06 8.8454696e-07 -2.9250931e-06 -9.6263181e-07 -0.0065643346 0 547800 -0.0065643393 -0.0065643393 -9.9034667e-07 8.731464e-07 -2.8906379e-06 -9.5354847e-07 -0.0065643393 0 547900 -0.006564344 -0.006564344 -9.7983848e-07 8.6195205e-07 -2.8568013e-06 -9.4466623e-07 -0.006564344 0 548000 -0.0065643486 -0.0065643486 -9.6952926e-07 8.5096004e-07 -2.8235703e-06 -9.3597755e-07 -0.0065643486 0 548100 -0.0065643532 -0.0065643532 -9.5941371e-07 8.4016651e-07 -2.7909324e-06 -9.2747523e-07 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-0.0065643927 0 549100 -0.0065643969 -0.0065643969 -8.6785931e-07 7.4234813e-07 -2.4945967e-06 -8.5132939e-07 -0.0065643969 0 549200 -0.006564401 -0.006564401 -8.5956951e-07 7.3350209e-07 -2.4677268e-06 -8.4448379e-07 -0.006564401 0 549300 -0.0065644052 -0.0065644052 -8.5142164e-07 7.2481316e-07 -2.4413187e-06 -8.3775934e-07 -0.0065644052 0 549387 -0.0065644087 -0.0065644087 -8.4444573e-07 7.1737918e-07 -2.4187119e-06 -8.3200451e-07 -0.0065644087 0 Loop time of 43.4246 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656353495292 -0.00656440869041 -0.00656440873117 Force two-norm initial, final = 5.0978e-05 6.38441e-06 Force max component initial, final = 4.85773e-05 1.46747e-06 Final line search alpha, max atom move = 1 1.46747e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.182 | 39.182 | 39.182 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86047 | 0.86047 | 0.86047 | 0.0 | 1.98 Output | 0.0032301 | 0.0032301 | 0.0032301 | 0.0 | 0.01 Modify | 0.071851 | 0.071851 | 0.071851 | 0.0 | 0.17 Other | | 3.307 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549387 -0.0065680968 -0.0065680968 -0.0050477824 -0.0020479587 0.0026809741 -0.015776363 -0.0065680968 0 549400 -0.0065681087 -0.0065681087 -0.00077958757 0.00015134468 0.0022771719 -0.0047672793 -0.0065681087 0 549500 -0.0065681275 -0.0065681275 -3.031956e-06 1.5223512e-06 -3.9478407e-06 -6.6703784e-06 -0.0065681275 0 549600 -0.0065681445 -0.0065681445 -2.956483e-06 3.1745529e-06 -7.4082917e-06 -4.6357103e-06 -0.0065681445 0 549700 -0.0065681611 -0.0065681611 -2.8821128e-06 3.1348852e-06 -7.2886182e-06 -4.4926054e-06 -0.0065681611 0 549800 -0.0065681772 -0.0065681772 -2.8105733e-06 3.0889244e-06 -7.1641086e-06 -4.3565357e-06 -0.0065681772 0 549900 -0.0065681928 -0.0065681928 -2.7417426e-06 3.0433853e-06 -7.0421251e-06 -4.226488e-06 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-0.0065688855 -0.0065688855 -7.3103374e-07 8.2588452e-07 -1.9761167e-06 -1.0428691e-06 -0.0065688855 0 559200 -0.0065688897 -0.0065688897 -7.2492123e-07 8.1648261e-07 -1.9559581e-06 -1.0352882e-06 -0.0065688897 0 559300 -0.0065688939 -0.0065688939 -7.1890655e-07 8.0724712e-07 -1.9361423e-06 -1.0278245e-06 -0.0065688939 0 559387 -0.0065688975 -0.0065688975 -7.1375149e-07 7.9934504e-07 -1.9191758e-06 -1.0214237e-06 -0.0065688975 0 Loop time of 43.7677 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656809684089 -0.00656889742317 -0.0065688974644 Force two-norm initial, final = 4.46289e-05 6.42078e-06 Force max component initial, final = 4.16555e-05 1.44116e-06 Final line search alpha, max atom move = 1 1.44116e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.329 | 39.329 | 39.329 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0279 | 1.0279 | 1.0279 | 0.0 | 2.35 Output | 0.029798 | 0.029798 | 0.029798 | 0.0 | 0.07 Modify | 0.027116 | 0.027116 | 0.027116 | 0.0 | 0.06 Other | | 3.354 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559387 -0.0065715491 -0.0065715491 -0.0035489479 -0.0028550704 0.0040445073 -0.011836281 -0.0065715491 0 559400 -0.0065715571 -0.0065715571 -0.00054647577 -0.00058507984 0.0025735853 -0.0036279328 -0.0065715571 0 559500 -0.0065715706 -0.0065715706 -1.9144052e-06 -1.0324712e-06 3.7698004e-07 -5.0877244e-06 -0.0065715706 0 559600 -0.0065715828 -0.0065715828 -1.8723866e-06 2.3709479e-06 -4.4345788e-06 -3.5535289e-06 -0.0065715828 0 559700 -0.0065715947 -0.0065715947 -1.8288938e-06 2.344734e-06 -4.3692142e-06 -3.4622012e-06 -0.0065715947 0 559800 -0.0065716064 -0.0065716064 -1.7870887e-06 2.307899e-06 -4.2939813e-06 -3.3751837e-06 -0.0065716064 0 559900 -0.0065716178 -0.0065716178 -1.7469013e-06 2.2715266e-06 -4.2203712e-06 -3.2918593e-06 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569100 -0.0065721765 -0.0065721765 -5.6605841e-07 6.1494758e-07 -1.2512095e-06 -1.0619133e-06 -0.0065721765 0 569200 -0.0065721803 -0.0065721803 -5.6214532e-07 6.0824563e-07 -1.2395416e-06 -1.05514e-06 -0.0065721803 0 569300 -0.006572184 -0.006572184 -5.5828717e-07 6.0166321e-07 -1.2280682e-06 -1.0484566e-06 -0.006572184 0 569387 -0.0065721873 -0.0065721873 -5.5497428e-07 5.9603179e-07 -1.2182412e-06 -1.0427134e-06 -0.0065721873 0 Loop time of 43.5791 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657154911282 -0.00657218723487 -0.00657218727198 Force two-norm initial, final = 3.56865e-05 6.09198e-06 Force max component initial, final = 3.12394e-05 1.31431e-06 Final line search alpha, max atom move = 1 1.31431e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.373 | 39.373 | 39.373 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92682 | 0.92682 | 0.92682 | 0.0 | 2.13 Output | 0.019554 | 0.019554 | 0.019554 | 0.0 | 0.04 Modify | 0.043363 | 0.043363 | 0.043363 | 0.0 | 0.10 Other | | 3.217 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569387 -0.0065739882 -0.0065739882 -0.0024078337 -0.004378682 0.0044581477 -0.0073029669 -0.0065739882 0 569400 -0.0065739929 -0.0065739929 -0.00036969702 -0.0015043389 0.0025842684 -0.0021890205 -0.0065739929 0 569500 -0.0065740011 -0.0065740011 -1.0249529e-06 -4.2190483e-06 4.241356e-06 -3.0971664e-06 -0.0065740011 0 569600 -0.0065740085 -0.0065740085 -1.0094281e-06 9.254465e-07 -1.7342536e-06 -2.2194773e-06 -0.0065740085 0 569700 -0.0065740157 -0.0065740157 -9.9079378e-07 9.2480507e-07 -1.7202204e-06 -2.1769661e-06 -0.0065740157 0 569800 -0.0065740227 -0.0065740227 -9.7286543e-07 9.0912248e-07 -1.691398e-06 -2.1363208e-06 -0.0065740227 0 569900 -0.0065740297 -0.0065740297 -9.5561952e-07 8.9364793e-07 -1.6632251e-06 -2.0972813e-06 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-4.1114649e-07 2.2926659e-07 -5.6000225e-07 -9.0270381e-07 -0.0065744261 0 579200 -0.0065744292 -0.0065744292 -4.0892457e-07 2.267524e-07 -5.5561804e-07 -8.9790808e-07 -0.0065744292 0 579300 -0.0065744322 -0.0065744322 -4.0672719e-07 2.2428473e-07 -5.5130234e-07 -8.9316396e-07 -0.0065744322 0 579387 -0.0065744348 -0.0065744348 -4.0483503e-07 2.2217492e-07 -5.4760229e-07 -8.8907772e-07 -0.0065744348 0 Loop time of 43.6126 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657398816372 -0.00657443472443 -0.00657443475425 Force two-norm initial, final = 2.68089e-05 5.46063e-06 Force max component initial, final = 1.92691e-05 1.10258e-06 Final line search alpha, max atom move = 1 1.10258e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83747 | 0.83747 | 0.83747 | 0.0 | 1.92 Output | 0.0033369 | 0.0033369 | 0.0033369 | 0.0 | 0.01 Modify | 0.026991 | 0.026991 | 0.026991 | 0.0 | 0.06 Other | | 3.169 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579387 -0.0065750191 -0.0065750191 -0.0007759507 -0.005233612 0.0052380799 -0.00233232 -0.0065750191 0 579400 -0.0065750224 -0.0065750224 -0.00011987996 -0.0022656901 0.0026040186 -0.00069796831 -0.0065750224 0 579500 -0.0065750268 -0.0065750268 -4.7408069e-07 -6.838359e-06 6.8000316e-06 -1.3839147e-06 -0.0065750268 0 579600 -0.0065750304 -0.0065750304 -4.7377267e-07 -1.9182976e-07 -1.3190202e-07 -1.0975862e-06 -0.0065750304 0 579700 -0.0065750339 -0.0065750339 -4.6966737e-07 -1.7140864e-07 -1.4985163e-07 -1.0877419e-06 -0.0065750339 0 579800 -0.0065750375 -0.0065750375 -4.6566104e-07 -1.6992014e-07 -1.4880542e-07 -1.0782576e-06 -0.0065750375 0 579900 -0.006575041 -0.006575041 -4.6175997e-07 -1.685199e-07 -1.4773375e-07 -1.0690263e-06 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-0.0065752864 -2.8343395e-07 -1.0317007e-07 -9.5662418e-08 -6.5146936e-07 -0.0065752864 0 589100 -0.0065752886 -0.0065752886 -2.8228275e-07 -1.0275008e-07 -9.5299505e-08 -6.4879868e-07 -0.0065752886 0 589200 -0.0065752907 -0.0065752907 -2.8113993e-07 -1.0233324e-07 -9.4938924e-08 -6.4614763e-07 -0.0065752907 0 589300 -0.0065752929 -0.0065752929 -2.8000535e-07 -1.0191949e-07 -9.4580616e-08 -6.4351594e-07 -0.0065752929 0 589387 -0.0065752947 -0.0065752947 -2.7902489e-07 -1.0156202e-07 -9.4270721e-08 -6.4124192e-07 -0.0065752947 0 Loop time of 43.6564 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657501910471 -0.00657529471323 -0.00657529473447 Force two-norm initial, final = 2.13529e-05 4.60909e-06 Force max component initial, final = 1.38182e-05 8.93319e-07 Final line search alpha, max atom move = 1 8.93319e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0648 | 1.0648 | 1.0648 | 0.0 | 2.44 Output | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.05 Modify | 0.027124 | 0.027124 | 0.027124 | 0.0 | 0.06 Other | | 3.038 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589387 -0.0065750995 -0.0065750995 0.00025887796 3.8291892e-05 -3.3571015e-05 0.000771913 -0.0065750995 0 589400 -0.0065750998 -0.0065750998 3.9255015e-05 -3.9797511e-05 -7.2975673e-05 0.00023053823 -0.0065750998 0 589500 -0.0065751018 -0.0065751018 -2.6865703e-07 -1.0184862e-07 -1.9025977e-07 -5.1386269e-07 -0.0065751018 0 589600 -0.0065751039 -0.0065751039 -2.6762304e-07 -9.7737252e-08 -9.609124e-08 -6.0904064e-07 -0.0065751039 0 589700 -0.0065751059 -0.0065751059 -2.6656719e-07 -9.7506396e-08 -9.5588302e-08 -6.0660688e-07 -0.0065751059 0 589800 -0.0065751079 -0.0065751079 -2.6552086e-07 -9.7176923e-08 -9.5237792e-08 -6.0414788e-07 -0.0065751079 0 589900 -0.0065751099 -0.0065751099 -2.6448377e-07 -9.6848735e-08 -9.4890269e-08 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-4.3844431e-07 -0.0065752641 0 599000 -0.0065752655 -0.0065752655 -1.9313716e-07 -7.2146705e-08 -7.0217774e-08 -4.3704701e-07 -0.0065752655 0 599100 -0.006575267 -0.006575267 -1.9252819e-07 -7.1925102e-08 -7.0002988e-08 -4.3565649e-07 -0.006575267 0 599200 -0.0065752685 -0.0065752685 -1.9192212e-07 -7.1704471e-08 -6.9789173e-08 -4.3427271e-07 -0.0065752685 0 599300 -0.0065752699 -0.0065752699 -1.9131892e-07 -7.1484808e-08 -6.9576331e-08 -4.3289564e-07 -0.0065752699 0 599387 -0.0065752712 -0.0065752712 -1.9079647e-07 -7.1294463e-08 -6.9391944e-08 -4.3170299e-07 -0.0065752712 0 Loop time of 43.5349 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657509950089 -0.0065752711509 -0.00657527116536 Force two-norm initial, final = 4.96197e-06 3.80276e-06 Force max component initial, final = 2.03618e-06 7.1652e-07 Final line search alpha, max atom move = 1 7.1652e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.379 | 39.379 | 39.379 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0484 | 1.0484 | 1.0484 | 0.0 | 2.41 Output | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.05 Modify | 0.063698 | 0.063698 | 0.063698 | 0.0 | 0.15 Other | | 3.024 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599387 -0.0065746677 -0.0065746677 0.0007990573 -0.0057638617 0.0057779682 0.0023830654 -0.0065746677 0 599400 -0.0065746712 -0.0065746712 0.00012006959 -0.0028588947 0.0025142687 0.00070483478 -0.0065746712 0 599500 -0.0065746736 -0.0065746736 -1.809921e-07 -7.5380356e-06 7.2450182e-06 -2.4995898e-07 -0.0065746736 0 599600 -0.0065746751 -0.0065746751 -1.8294726e-07 1.1936199e-07 -2.2239747e-07 -4.4580628e-07 -0.0065746751 0 599700 -0.0065746765 -0.0065746765 -1.8159979e-07 1.3215651e-07 -2.3566389e-07 -4.4129198e-07 -0.0065746765 0 599800 -0.0065746779 -0.0065746779 -1.8030238e-07 1.2391135e-07 -2.2768538e-07 -4.371331e-07 -0.0065746779 0 599900 -0.0065746793 -0.0065746793 -1.7906069e-07 1.1585267e-07 -2.198937e-07 -4.3314104e-07 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-1.3257967e-07 -1.2436523e-07 1.9566615e-08 -2.9294038e-07 -0.0065747843 0 609100 -0.0065747853 -0.0065747853 -1.3224739e-07 -1.2472922e-07 2.0104173e-08 -2.9211713e-07 -0.0065747853 0 609200 -0.0065747863 -0.0065747863 -1.3191625e-07 -1.25077e-07 2.0626846e-08 -2.9129861e-07 -0.0065747863 0 609300 -0.0065747872 -0.0065747872 -1.3158624e-07 -1.2540902e-07 2.1135036e-08 -2.9048474e-07 -0.0065747872 0 609387 -0.0065747881 -0.0065747881 -1.3130003e-07 -1.2568542e-07 2.1565701e-08 -2.8978038e-07 -0.0065747881 0 Loop time of 43.4058 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657466766634 -0.00657478808663 -0.00657478809647 Force two-norm initial, final = 2.27549e-05 3.13691e-06 Force max component initial, final = 1.52413e-05 5.79667e-07 Final line search alpha, max atom move = 1 5.79667e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.958 | 38.958 | 38.958 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2028 | 1.2028 | 1.2028 | 0.0 | 2.77 Output | 0.0032709 | 0.0032709 | 0.0032709 | 0.0 | 0.01 Modify | 0.051369 | 0.051369 | 0.051369 | 0.0 | 0.12 Other | | 3.19 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609387 -0.0065735782 -0.0065735782 0.0015734579 -0.0065896469 0.0057281604 0.0055818604 -0.0065735782 0 609400 -0.0065735833 -0.0065735833 0.0002374144 -0.0033643094 0.0023631201 0.0017134325 -0.0065735833 0 609500 -0.0065735863 -0.0065735863 -1.6616388e-07 -6.7918022e-06 6.4614952e-06 -1.681847e-07 -0.0065735863 0 609600 -0.0065735881 -0.0065735881 -1.630734e-07 1.522096e-06 -1.3502157e-06 -6.6110046e-07 -0.0065735881 0 609700 -0.0065735898 -0.0065735898 -1.5797355e-07 1.4986286e-06 -1.3324094e-06 -6.4013979e-07 -0.0065735898 0 609800 -0.0065735915 -0.0065735915 -1.5320302e-07 1.4535648e-06 -1.2925395e-06 -6.2063438e-07 -0.0065735915 0 609900 -0.0065735932 -0.0065735932 -1.4874541e-07 1.4097745e-06 -1.2538874e-06 -6.0212336e-07 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0 619100 -0.0065736737 -0.0065736737 -8.1100849e-08 2.3249292e-08 -7.2734759e-08 -1.9381708e-07 -0.0065736737 0 619200 -0.0065736743 -0.0065736743 -8.0988769e-08 1.9923502e-08 -6.9924237e-08 -1.9296557e-07 -0.0065736743 0 619300 -0.006573675 -0.006573675 -8.0876435e-08 1.6680367e-08 -6.7181563e-08 -1.9212811e-07 -0.006573675 0 619387 -0.0065736755 -0.0065736755 -8.0778479e-08 1.3924352e-08 -6.4849194e-08 -1.9141059e-07 -0.0065736755 0 Loop time of 43.6491 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065735782481 -0.00657367550461 -0.00657367551093 Force two-norm initial, final = 2.76876e-05 2.5128e-06 Force max component initial, final = 1.7383e-05 4.73389e-07 Final line search alpha, max atom move = 1 4.73389e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1381 | 1.1381 | 1.1381 | 0.0 | 2.61 Output | 0.02374 | 0.02374 | 0.02374 | 0.0 | 0.05 Modify | 0.010586 | 0.010586 | 0.010586 | 0.0 | 0.02 Other | | 2.991 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619387 -0.0065722628 -0.0065722628 0.0018241452 -0.0061950335 0.0052936864 0.0063737827 -0.0065722628 0 619400 -0.0065722678 -0.0065722678 0.00027567234 -0.0032237207 0.0021087271 0.0019420106 -0.0065722678 0 619500 -0.0065722714 -0.0065722714 -1.3803859e-07 -4.3539541e-06 4.5182826e-06 -5.7844429e-07 -0.0065722714 0 619600 -0.0065722738 -0.0065722738 -1.2967862e-07 3.3703931e-06 -2.7143556e-06 -1.0450734e-06 -0.0065722738 0 619700 -0.0065722761 -0.0065722761 -1.2168826e-07 3.2944324e-06 -2.6554848e-06 -1.0040124e-06 -0.0065722761 0 619800 -0.0065722783 -0.0065722783 -1.142992e-07 3.1999499e-06 -2.5771228e-06 -9.6572472e-07 -0.0065722783 0 619900 -0.0065722804 -0.0065722804 -1.0746854e-07 3.1083216e-06 -2.5013096e-06 -9.2941766e-07 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-0.0065723532 0 629100 -0.0065723536 -0.0065723536 -4.2769991e-08 2.5599239e-07 -2.2857011e-07 -1.5573226e-07 -0.0065723536 0 629200 -0.006572354 -0.006572354 -4.2863122e-08 2.4902976e-07 -2.2317131e-07 -1.5444782e-07 -0.006572354 0 629300 -0.0065723545 -0.0065723545 -4.2953256e-08 2.4223071e-07 -2.1789887e-07 -1.5319161e-07 -0.0065723545 0 629387 -0.0065723548 -0.0065723548 -4.3029249e-08 2.3644517e-07 -2.1341195e-07 -1.5212096e-07 -0.0065723548 0 Loop time of 43.7679 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657226280545 -0.00657235484445 -0.00657235484876 Force two-norm initial, final = 2.77756e-05 2.07591e-06 Force max component initial, final = 1.6815e-05 3.86105e-07 Final line search alpha, max atom move = 1 3.86105e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.555 | 39.555 | 39.555 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0315 | 1.0315 | 1.0315 | 0.0 | 2.36 Output | 0.0033324 | 0.0033324 | 0.0033324 | 0.0 | 0.01 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.25 Other | | 3.07 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629387 -0.0065703882 -0.0065703882 0.002657055 -0.0047144946 0.0047221678 0.0079634916 -0.0065703882 0 629400 -0.0065703929 -0.0065703929 0.00040333517 -0.0027480948 0.0016121104 0.0023459899 -0.0065703929 0 629500 -0.0065703967 -0.0065703967 -6.4647467e-08 -1.3280645e-06 1.9305881e-06 -7.9646599e-07 -0.0065703967 0 629600 -0.0065703995 -0.0065703995 -5.4710605e-08 4.9931543e-06 -3.7875734e-06 -1.3697128e-06 -0.0065703995 0 629700 -0.0065704021 -0.0065704021 -4.6912764e-08 4.8701236e-06 -3.6952987e-06 -1.3155632e-06 -0.0065704021 0 629800 -0.0065704047 -0.0065704047 -3.979448e-08 4.73397e-06 -3.5885867e-06 -1.2647668e-06 -0.0065704047 0 629900 -0.0065704071 -0.0065704071 -3.3299226e-08 4.6020565e-06 -3.4854196e-06 -1.2165345e-06 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-1.0905643e-08 5.2143085e-07 -3.9975192e-07 -1.5439586e-07 -0.0065704788 0 639200 -0.0065704791 -0.0065704791 -1.1187357e-08 5.1123535e-07 -3.9224755e-07 -1.5254987e-07 -0.0065704791 0 639300 -0.0065704795 -0.0065704795 -1.1462847e-08 5.0126946e-07 -3.8491241e-07 -1.5074559e-07 -0.0065704795 0 639387 -0.0065704798 -0.0065704798 -1.1697559e-08 4.9278109e-07 -3.786649e-07 -1.4920887e-07 -0.0065704798 0 Loop time of 43.6008 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657038815827 -0.00657047975065 -0.00657047975387 Force two-norm initial, final = 2.79703e-05 1.79624e-06 Force max component initial, final = 2.1011e-05 3.19592e-07 Final line search alpha, max atom move = 1 3.19592e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.454 | 39.454 | 39.454 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0359 | 1.0359 | 1.0359 | 0.0 | 2.38 Output | 0.019582 | 0.019582 | 0.019582 | 0.0 | 0.04 Modify | 0.092254 | 0.092254 | 0.092254 | 0.0 | 0.21 Other | | 2.999 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639387 -0.0065686864 -0.0065686864 0.0024454925 -0.0037935067 0.0038291193 0.007300865 -0.0065686864 0 639400 -0.00656869 -0.00656869 0.0003718497 -0.002270905 0.0012402312 0.002146223 -0.00656869 0 639500 -0.0065686932 -0.0065686932 4.384937e-08 4.938928e-07 5.0553182e-07 -8.6787651e-07 -0.0065686932 0 639600 -0.0065686957 -0.0065686957 5.0999463e-08 5.551625e-06 -4.0202427e-06 -1.3783838e-06 -0.0065686957 0 639700 -0.006568698 -0.006568698 5.517941e-08 5.4123922e-06 -3.920452e-06 -1.326402e-06 -0.006568698 0 639800 -0.0065687002 -0.0065687002 5.8851495e-08 5.2639277e-06 -3.8098454e-06 -1.2775278e-06 -0.0065687002 0 639900 -0.0065687024 -0.0065687024 6.2065749e-08 5.1201295e-06 -3.7029031e-06 -1.2310292e-06 -0.0065687024 0 640000 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-0.0065687653 0 649200 -0.0065687656 -0.0065687656 9.6880157e-09 6.5963286e-07 -4.7565501e-07 -1.549138e-07 -0.0065687656 0 649300 -0.0065687658 -0.0065687658 9.2807231e-09 6.4854239e-07 -4.678027e-07 -1.5289752e-07 -0.0065687658 0 649387 -0.0065687661 -0.0065687661 8.9335673e-09 6.3909034e-07 -4.6111061e-07 -1.5117903e-07 -0.0065687661 0 Loop time of 43.5479 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656868641985 -0.00656876605054 -0.00656876605316 Force two-norm initial, final = 2.45093e-05 1.61921e-06 Force max component initial, final = 1.92657e-05 2.61212e-07 Final line search alpha, max atom move = 1 2.61212e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.449 | 39.449 | 39.449 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91285 | 0.91285 | 0.91285 | 0.0 | 2.10 Output | 0.0032976 | 0.0032976 | 0.0032976 | 0.0 | 0.01 Modify | 0.03116 | 0.03116 | 0.03116 | 0.0 | 0.07 Other | | 3.151 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649387 -0.0065673497 -0.0065673497 0.0019487608 -0.0027739456 0.0028155507 0.0058046773 -0.0065673497 0 649400 -0.0065673518 -0.0065673518 0.00029681597 -0.0016912243 0.0008772381 0.0017044341 -0.0065673518 0 649500 -0.006567354 -0.006567354 1.2787436e-07 1.3411585e-06 -2.4150952e-07 -7.1602593e-07 -0.006567354 0 649600 -0.0065673557 -0.0065673557 1.3082711e-07 5.0201602e-06 -3.5075485e-06 -1.1201304e-06 -0.0065673557 0 649700 -0.0065673573 -0.0065673573 1.308668e-07 4.8953682e-06 -3.4216889e-06 -1.0810789e-06 -0.0065673573 0 649800 -0.0065673589 -0.0065673589 1.306611e-07 4.7645458e-06 -3.3282852e-06 -1.0442773e-06 -0.0065673589 0 649900 -0.0065673604 -0.0065673604 1.3024289e-07 4.6378065e-06 -3.2379142e-06 -1.0091636e-06 -0.0065673604 0 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-0.0065674077 0 659200 -0.0065674079 -0.0065674079 2.0112279e-08 6.6897238e-07 -4.6541191e-07 -1.4322363e-07 -0.0065674079 0 659300 -0.0065674081 -0.0065674081 1.9662432e-08 6.5879711e-07 -4.5841151e-07 -1.413983e-07 -0.0065674081 0 659387 -0.0065674083 -0.0065674083 1.9278995e-08 6.5011967e-07 -4.5244165e-07 -1.3984104e-07 -0.0065674083 0 Loop time of 43.8713 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065673496685 -0.00656740826138 -0.00656740826349 Force two-norm initial, final = 1.90344e-05 1.4503e-06 Force max component initial, final = 1.53198e-05 2.40591e-07 Final line search alpha, max atom move = 1 2.40591e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.368 | 39.368 | 39.368 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1579 | 1.1579 | 1.1579 | 0.0 | 2.64 Output | 0.061076 | 0.061076 | 0.061076 | 0.0 | 0.14 Modify | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.12 Other | | 3.232 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659387 -0.0065664929 -0.0065664929 0.0012699298 -0.001718212 0.00175 0.0037780013 -0.0065664929 0 659400 -0.0065664939 -0.0065664939 0.00019372918 -0.001059525 0.00053179434 0.0011089182 -0.0065664939 0 659500 -0.0065664949 -0.0065664949 1.4758917e-07 1.3553569e-06 -4.6396962e-07 -4.486198e-07 -0.0065664949 0 659600 -0.0065664958 -0.0065664958 1.4735328e-07 3.6264946e-06 -2.4690919e-06 -7.1534291e-07 -0.0065664958 0 659700 -0.0065664967 -0.0065664967 1.449725e-07 3.539224e-06 -2.4110557e-06 -6.932508e-07 -0.0065664967 0 659800 -0.0065664975 -0.0065664975 1.4255629e-07 3.4484773e-06 -2.3484363e-06 -6.7237213e-07 -0.0065664975 0 659900 -0.0065664983 -0.0065664983 1.4011958e-07 3.3605016e-06 -2.2877772e-06 -6.5236561e-07 -0.0065664983 0 660000 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-1.1406664e-07 -0.0065665274 0 669200 -0.0065665276 -0.0065665276 2.0550992e-08 5.4774721e-07 -3.7337056e-07 -1.1272367e-07 -0.0065665276 0 669300 -0.0065665277 -0.0065665277 2.0167072e-08 5.4015619e-07 -3.6824807e-07 -1.1140691e-07 -0.0065665277 0 669387 -0.0065665279 -0.0065665279 1.9839685e-08 5.3367703e-07 -3.6387583e-07 -1.1028215e-07 -0.0065665279 0 Loop time of 43.7818 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065664929487 -0.00656652788183 -0.00656652788337 Force two-norm initial, final = 1.2288e-05 1.23909e-06 Force max component initial, final = 9.97215e-06 2.08235e-07 Final line search alpha, max atom move = 1 2.08235e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8395 | 0.8395 | 0.8395 | 0.0 | 1.92 Output | 0.0033743 | 0.0033743 | 0.0033743 | 0.0 | 0.01 Modify | 0.031288 | 0.031288 | 0.031288 | 0.0 | 0.07 Other | | 3.491 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669387 -0.0065659489 -0.0065659489 0.00083218921 -0.00023117267 0.00067581113 0.0020519292 -0.0065659489 0 669400 -0.0065659491 -0.0065659491 0.00012732485 -0.00030084355 0.00010740387 0.00057541423 -0.0065659491 0 669500 -0.0065659494 -0.0065659494 9.5438096e-08 1.2514982e-06 -8.1221201e-07 -1.5297187e-07 -0.0065659494 0 669600 -0.0065659498 -0.0065659498 9.3814123e-08 1.8380185e-06 -1.2332589e-06 -3.2331721e-07 -0.0065659498 0 669700 -0.0065659501 -0.0065659501 9.1748309e-08 1.7970014e-06 -1.2061549e-06 -3.1560165e-07 -0.0065659501 0 669800 -0.0065659504 -0.0065659504 8.9722657e-08 1.755663e-06 -1.1783232e-06 -3.0817182e-07 -0.0065659504 0 669900 -0.0065659507 -0.0065659507 8.7739005e-08 1.7155182e-06 -1.1513036e-06 -3.0099766e-07 -0.0065659507 0 670000 -0.006565951 -0.006565951 8.5797123e-08 1.6765331e-06 -1.1250737e-06 -2.9406795e-07 -0.006565951 0 670100 -0.0065659513 -0.0065659513 8.3896693e-08 1.6386702e-06 -1.0996078e-06 -2.8737233e-07 -0.0065659513 0 670200 -0.0065659515 -0.0065659515 8.2037337e-08 1.6018936e-06 -1.0748806e-06 -2.80901e-07 -0.0065659515 0 670300 -0.0065659518 -0.0065659518 8.0218635e-08 1.5661686e-06 -1.0508681e-06 -2.7464457e-07 -0.0065659518 0 670400 -0.0065659521 -0.0065659521 7.8440124e-08 1.5314615e-06 -1.027547e-06 -2.6859419e-07 -0.0065659521 0 670500 -0.0065659524 -0.0065659524 7.6701305e-08 1.4977399e-06 -1.0048946e-06 -2.6274137e-07 -0.0065659524 0 670600 -0.0065659526 -0.0065659526 7.5001641e-08 1.4649725e-06 -9.8288947e-07 -2.5707808e-07 -0.0065659526 0 670700 -0.0065659529 -0.0065659529 7.3340565e-08 1.4331289e-06 -9.6151052e-07 -2.5159665e-07 -0.0065659529 0 670800 -0.0065659531 -0.0065659531 7.1717486e-08 1.4021798e-06 -9.4073757e-07 -2.462898e-07 -0.0065659531 0 670900 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2.2522584e-08 5.1315688e-07 -3.45858e-07 -9.9731128e-08 -0.0065659628 0 676500 -0.0065659629 -0.0065659629 2.2109094e-08 5.0578605e-07 -3.4093467e-07 -9.8524103e-08 -0.0065659629 0 676600 -0.006565963 -0.006565963 2.1704806e-08 4.985729e-07 -3.3611661e-07 -9.7341869e-08 -0.006565963 0 676700 -0.0065659631 -0.0065659631 2.1309472e-08 4.9151314e-07 -3.3140098e-07 -9.6183747e-08 -0.0065659631 0 676800 -0.0065659633 -0.0065659633 2.0922848e-08 4.8460267e-07 -3.2678502e-07 -9.5049104e-08 -0.0065659633 0 676900 -0.0065659634 -0.0065659634 2.0544708e-08 4.7783744e-07 -3.2226605e-07 -9.393727e-08 -0.0065659634 0 677000 -0.0065659635 -0.0065659635 2.0174838e-08 4.7121358e-07 -3.1784144e-07 -9.2847629e-08 -0.0065659635 0 677100 -0.0065659636 -0.0065659636 1.9813003e-08 4.6472732e-07 -3.1350871e-07 -9.1779604e-08 -0.0065659636 0 677200 -0.0065659638 -0.0065659638 1.9459008e-08 4.5837502e-07 -3.092654e-07 -9.0732602e-08 -0.0065659638 0 677300 -0.0065659639 -0.0065659639 1.911265e-08 4.5215311e-07 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-8.1303835e-08 -0.0065659649 0 678300 -0.006565965 -0.006565965 1.6027458e-08 3.9639745e-07 -2.6786035e-07 -8.0454728e-08 -0.006565965 0 678400 -0.0065659651 -0.0065659651 1.5753026e-08 3.9140394e-07 -2.6452392e-07 -7.9620949e-08 -0.0065659651 0 678500 -0.0065659652 -0.0065659652 1.548416e-08 3.8650566e-07 -2.6125104e-07 -7.8802148e-08 -0.0065659652 0 678600 -0.0065659653 -0.0065659653 1.5220725e-08 3.8170021e-07 -2.5804009e-07 -7.7997938e-08 -0.0065659653 0 678700 -0.0065659654 -0.0065659654 1.4962587e-08 3.7698526e-07 -2.5488954e-07 -7.7207956e-08 -0.0065659654 0 678800 -0.0065659656 -0.0065659656 1.47096e-08 3.7235854e-07 -2.5179788e-07 -7.6431865e-08 -0.0065659656 0 678900 -0.0065659657 -0.0065659657 1.4461647e-08 3.6781786e-07 -2.4876361e-07 -7.5669317e-08 -0.0065659657 0 679000 -0.0065659658 -0.0065659658 1.4218592e-08 3.6336108e-07 -2.4578534e-07 -7.4919967e-08 -0.0065659658 0 679100 -0.0065659659 -0.0065659659 1.3980317e-08 3.5898613e-07 -2.4286166e-07 -7.4183511e-08 -0.0065659659 0 679200 -0.006565966 -0.006565966 1.3746701e-08 3.5469099e-07 -2.3999124e-07 -7.3459644e-08 -0.006565966 0 679300 -0.0065659661 -0.0065659661 1.3517621e-08 3.5047371e-07 -2.3717278e-07 -7.2748063e-08 -0.0065659661 0 679387 -0.0065659662 -0.0065659662 1.3321929e-08 3.4686653e-07 -2.3476199e-07 -7.2138754e-08 -0.0065659662 0 Loop time of 43.783 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656594886747 -0.00656596616962 -0.00656596617064 Force two-norm initial, final = 6.02547e-06 1.01331e-06 Force max component initial, final = 5.41656e-06 1.58846e-07 Final line search alpha, max atom move = 1 1.58846e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1083 | 1.1083 | 1.1083 | 0.0 | 2.53 Output | 0.023723 | 0.023723 | 0.023723 | 0.0 | 0.05 Modify | 0.067881 | 0.067881 | 0.067881 | 0.0 | 0.16 Other | | 3.065 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679387 -0.0065662138 -0.0065662138 -0.00033838158 0.00033664672 -0.00038197164 -0.00096981982 -0.0065662138 0 679400 -0.0065662139 -0.0065662139 -5.1759497e-05 0.00022838478 -0.00010063178 -0.00028303149 -0.0065662139 0 679500 -0.006566214 -0.006566214 -3.5370083e-08 1.5749173e-07 -1.9445885e-07 -6.9143131e-08 -0.006566214 0 679600 -0.0065662141 -0.0065662141 -3.4737256e-08 -3.2191646e-07 2.0678389e-07 1.0920805e-08 -0.0065662141 0 679700 -0.0065662142 -0.0065662142 -3.3611176e-08 -3.0950785e-07 1.9910909e-07 9.5652351e-09 -0.0065662142 0 679800 -0.0065662143 -0.0065662143 -3.2523583e-08 -2.9626528e-07 1.903996e-07 8.2949251e-09 -0.0065662143 0 679900 -0.0065662144 -0.0065662144 -3.1474787e-08 -2.8346758e-07 1.8198008e-07 7.0631421e-09 -0.0065662144 0 680000 -0.0065662145 -0.0065662145 -3.0463288e-08 -2.7110362e-07 1.738449e-07 5.8688521e-09 -0.0065662145 0 680100 -0.0065662146 -0.0065662146 -2.9487671e-08 -2.5915904e-07 1.6598477e-07 4.7112579e-09 -0.0065662146 0 680200 -0.0065662147 -0.0065662147 -2.8546577e-08 -2.4761995e-07 1.5839064e-07 3.5895769e-09 -0.0065662147 0 680300 -0.0065662148 -0.0065662148 -2.7638695e-08 -2.3647289e-07 1.5105382e-07 2.5029872e-09 -0.0065662148 0 680400 -0.0065662149 -0.0065662149 -2.6762788e-08 -2.2570492e-07 1.4396585e-07 1.4507108e-09 -0.0065662149 0 680500 -0.0065662149 -0.0065662149 -2.5917637e-08 -2.1530344e-07 1.3711857e-07 4.319614e-10 -0.0065662149 0 680600 -0.006566215 -0.006566215 -2.510212e-08 -2.0525637e-07 1.3050409e-07 -5.5407891e-10 -0.006566215 0 680700 -0.0065662151 -0.0065662151 -2.4315125e-08 -1.9555198e-07 1.2411479e-07 -1.5081872e-09 -0.0065662151 0 680800 -0.0065662152 -0.0065662152 -2.3555602e-08 -1.8617891e-07 1.1794326e-07 -2.4311496e-09 -0.0065662152 0 680900 -0.0065662153 -0.0065662153 -2.2822543e-08 -1.7712624e-07 1.1198236e-07 -3.3237548e-09 -0.0065662153 0 681000 -0.0065662154 -0.0065662154 -2.2114962e-08 -1.6838334e-07 1.062252e-07 -4.186742e-09 -0.0065662154 0 681100 -0.0065662155 -0.0065662155 -2.1431942e-08 -1.5994001e-07 1.0066508e-07 -5.0208894e-09 -0.0065662155 0 681200 -0.0065662156 -0.0065662156 -2.0772584e-08 -1.5178635e-07 9.5295551e-08 -5.826954e-09 -0.0065662156 0 681300 -0.0065662156 -0.0065662156 -2.0136029e-08 -1.4391278e-07 9.0110348e-08 -6.6056512e-09 -0.0065662156 0 681400 -0.0065662157 -0.0065662157 -1.9521459e-08 -1.3631007e-07 8.5103435e-08 -7.3577409e-09 -0.0065662157 0 681500 -0.0065662158 -0.0065662158 -1.8928076e-08 -1.2896928e-07 8.0268967e-08 -8.0839175e-09 -0.0065662158 0 681600 -0.0065662159 -0.0065662159 -1.8355122e-08 -1.2188175e-07 7.5601274e-08 -8.7848885e-09 -0.0065662159 0 681700 -0.006566216 -0.006566216 -1.7801868e-08 -1.1503915e-07 7.10949e-08 -9.4613547e-09 -0.006566216 0 681800 -0.006566216 -0.006566216 -1.7267607e-08 -1.084334e-07 6.6744553e-08 -1.0113978e-08 -0.006566216 0 681900 -0.0065662161 -0.0065662161 -1.6751671e-08 -1.0205668e-07 6.2545113e-08 -1.0743447e-08 -0.0065662161 0 682000 -0.0065662162 -0.0065662162 -1.6253413e-08 -9.5901448e-08 5.8491614e-08 -1.1350405e-08 -0.0065662162 0 682100 -0.0065662163 -0.0065662163 -1.5772206e-08 -8.9960434e-08 5.45793e-08 -1.1935484e-08 -0.0065662163 0 682200 -0.0065662164 -0.0065662164 -1.5307442e-08 -8.4226539e-08 5.0803534e-08 -1.249932e-08 -0.0065662164 0 682300 -0.0065662164 -0.0065662164 -1.4858548e-08 -7.8692967e-08 4.7159838e-08 -1.3042516e-08 -0.0065662164 0 682400 -0.0065662165 -0.0065662165 -1.4424971e-08 -7.3353122e-08 4.364388e-08 -1.3565673e-08 -0.0065662165 0 682500 -0.0065662166 -0.0065662166 -1.4006181e-08 -6.8200629e-08 4.0251471e-08 -1.4069386e-08 -0.0065662166 0 682600 -0.0065662167 -0.0065662167 -1.3601659e-08 -6.3229318e-08 3.6978556e-08 -1.4554215e-08 -0.0065662167 0 682700 -0.0065662167 -0.0065662167 -1.3210908e-08 -5.8433236e-08 3.3821236e-08 -1.5020724e-08 -0.0065662167 0 682800 -0.0065662168 -0.0065662168 -1.2833455e-08 -5.380661e-08 3.0775702e-08 -1.5469456e-08 -0.0065662168 0 682900 -0.0065662169 -0.0065662169 -1.2468839e-08 -4.9343878e-08 2.78383e-08 -1.5900938e-08 -0.0065662169 0 683000 -0.006566217 -0.006566217 -1.2116624e-08 -4.5039652e-08 2.500548e-08 -1.6315701e-08 -0.006566217 0 683100 -0.006566217 -0.006566217 -1.1776372e-08 -4.0888717e-08 2.2273831e-08 -1.6714229e-08 -0.006566217 0 683200 -0.0065662171 -0.0065662171 -1.1447684e-08 -3.688603e-08 1.9640019e-08 -1.709704e-08 -0.0065662171 0 683300 -0.0065662172 -0.0065662172 -1.113016e-08 -3.3026735e-08 1.710084e-08 -1.7464585e-08 -0.0065662172 0 683400 -0.0065662173 -0.0065662173 -1.0823423e-08 -2.9306117e-08 1.4653198e-08 -1.781735e-08 -0.0065662173 0 683500 -0.0065662173 -0.0065662173 -1.0527098e-08 -2.57196e-08 1.2294096e-08 -1.815579e-08 -0.0065662173 0 683600 -0.0065662174 -0.0065662174 -1.0240843e-08 -2.2262815e-08 1.0020627e-08 -1.848034e-08 -0.0065662174 0 683700 -0.0065662175 -0.0065662175 -9.9643116e-09 -1.8931482e-08 7.8299797e-09 -1.8791433e-08 -0.0065662175 0 683800 -0.0065662176 -0.0065662176 -9.6971765e-09 -1.572149e-08 5.7194406e-09 -1.908948e-08 -0.0065662176 0 683900 -0.0065662176 -0.0065662176 -9.4391173e-09 -1.2628858e-08 3.6864099e-09 -1.9374904e-08 -0.0065662176 0 684000 -0.0065662177 -0.0065662177 -9.1898234e-09 -9.6497069e-09 1.7283137e-09 -1.9648077e-08 -0.0065662177 0 684100 -0.0065662178 -0.0065662178 -8.9490199e-09 -6.7803506e-09 -1.5729711e-10 -1.9909412e-08 -0.0065662178 0 684200 -0.0065662178 -0.0065662178 -8.7164023e-09 -4.017157e-09 -1.972779e-09 -2.0159271e-08 -0.0065662178 0 684300 -0.0065662179 -0.0065662179 -8.4917092e-09 -1.356652e-09 -3.7204567e-09 -2.0398019e-08 -0.0065662179 0 684400 -0.006566218 -0.006566218 -8.2746661e-09 1.2045303e-09 -5.4025244e-09 -2.0626004e-08 -0.006566218 0 684500 -0.0065662181 -0.0065662181 -8.0650284e-09 3.6696422e-09 -7.0211561e-09 -2.0843571e-08 -0.0065662181 0 684600 -0.0065662181 -0.0065662181 -7.8625395e-09 6.0418626e-09 -8.5784251e-09 -2.1051056e-08 -0.0065662181 0 684700 -0.0065662182 -0.0065662182 -7.6669697e-09 8.3242237e-09 -1.0076348e-08 -2.1248784e-08 -0.0065662182 0 684800 -0.0065662183 -0.0065662183 -7.4780851e-09 1.051966e-08 -1.1516859e-08 -2.1437057e-08 -0.0065662183 0 684900 -0.0065662183 -0.0065662183 -7.2956676e-09 1.2631047e-08 -1.2901847e-08 -2.1616202e-08 -0.0065662183 0 685000 -0.0065662184 -0.0065662184 -7.1194993e-09 1.4661125e-08 -1.4233132e-08 -2.1786491e-08 -0.0065662184 0 685100 -0.0065662185 -0.0065662185 -6.949381e-09 1.6612573e-08 -1.5512491e-08 -2.1948225e-08 -0.0065662185 0 685200 -0.0065662185 -0.0065662185 -6.7851033e-09 1.8487985e-08 -1.6741605e-08 -2.210169e-08 -0.0065662185 0 685300 -0.0065662186 -0.0065662186 -6.6264799e-09 2.028984e-08 -1.7922139e-08 -2.2247141e-08 -0.0065662186 0 685400 -0.0065662187 -0.0065662187 -6.4733223e-09 2.2020552e-08 -1.9055678e-08 -2.238484e-08 -0.0065662187 0 685500 -0.0065662187 -0.0065662187 -6.3254561e-09 2.3682465e-08 -2.0143773e-08 -2.251506e-08 -0.0065662187 0 685600 -0.0065662188 -0.0065662188 -6.1827033e-09 2.5277834e-08 -2.1187916e-08 -2.2638028e-08 -0.0065662188 0 685700 -0.0065662189 -0.0065662189 -6.0449028e-09 2.6808841e-08 -2.2189557e-08 -2.2753992e-08 -0.0065662189 0 685800 -0.0065662189 -0.0065662189 -5.9118841e-09 2.8277616e-08 -2.3150078e-08 -2.2863189e-08 -0.0065662189 0 685900 -0.006566219 -0.006566219 -5.7834987e-09 2.968619e-08 -2.4070844e-08 -2.2965842e-08 -0.006566219 0 686000 -0.0065662191 -0.0065662191 -5.6595871e-09 3.1036543e-08 -2.4953146e-08 -2.3062158e-08 -0.0065662191 0 686100 -0.0065662191 -0.0065662191 -5.5400077e-09 3.2330604e-08 -2.579827e-08 -2.3152356e-08 -0.0065662191 0 686200 -0.0065662192 -0.0065662192 -5.4246209e-09 3.3570213e-08 -2.660743e-08 -2.3236646e-08 -0.0065662192 0 686300 -0.0065662193 -0.0065662193 -5.3132987e-09 3.4757164e-08 -2.7381828e-08 -2.3315232e-08 -0.0065662193 0 686400 -0.0065662193 -0.0065662193 -5.2058882e-09 3.5893197e-08 -2.8122576e-08 -2.3388285e-08 -0.0065662193 0 686500 -0.0065662194 -0.0065662194 -5.1022804e-09 3.6979974e-08 -2.8830809e-08 -2.3456006e-08 -0.0065662194 0 686600 -0.0065662195 -0.0065662195 -5.0023517e-09 3.8019131e-08 -2.9507595e-08 -2.3518591e-08 -0.0065662195 0 686700 -0.0065662195 -0.0065662195 -4.9059701e-09 3.9012232e-08 -3.0153967e-08 -2.3576175e-08 -0.0065662195 0 686800 -0.0065662196 -0.0065662196 -4.8130318e-09 3.9960796e-08 -3.0770935e-08 -2.3628957e-08 -0.0065662196 0 686900 -0.0065662197 -0.0065662197 -4.7234191e-09 4.0866304e-08 -3.1359457e-08 -2.3677104e-08 -0.0065662197 0 687000 -0.0065662197 -0.0065662197 -4.6370352e-09 4.1730167e-08 -3.1920501e-08 -2.3720772e-08 -0.0065662197 0 687100 -0.0065662198 -0.0065662198 -4.5537671e-09 4.2553756e-08 -3.2454949e-08 -2.3760108e-08 -0.0065662198 0 687200 -0.0065662198 -0.0065662198 -4.4735105e-09 4.3338436e-08 -3.2963703e-08 -2.3795264e-08 -0.0065662198 0 687300 -0.0065662199 -0.0065662199 -4.3961785e-09 4.4085446e-08 -3.3447594e-08 -2.3826387e-08 -0.0065662199 0 687400 -0.00656622 -0.00656622 -4.3216766e-09 4.4796061e-08 -3.3907472e-08 -2.3853619e-08 -0.00656622 0 687500 -0.00656622 -0.00656622 -4.2499029e-09 4.5471501e-08 -3.4344112e-08 -2.3877098e-08 -0.00656622 0 687600 -0.0065662201 -0.0065662201 -4.1807845e-09 4.61129e-08 -3.4758303e-08 -2.389695e-08 -0.0065662201 0 687700 -0.0065662202 -0.0065662202 -4.1142252e-09 4.672141e-08 -3.5150784e-08 -2.3913302e-08 -0.0065662202 0 687800 -0.0065662202 -0.0065662202 -4.0501454e-09 4.7298115e-08 -3.5522273e-08 -2.3926278e-08 -0.0065662202 0 687900 -0.0065662203 -0.0065662203 -3.9884665e-09 4.784409e-08 -3.5873484e-08 -2.3936005e-08 -0.0065662203 0 688000 -0.0065662203 -0.0065662203 -3.9291104e-09 4.836033e-08 -3.6205074e-08 -2.3942588e-08 -0.0065662203 0 688100 -0.0065662204 -0.0065662204 -3.8720089e-09 4.8847837e-08 -3.6517717e-08 -2.3946147e-08 -0.0065662204 0 688200 -0.0065662205 -0.0065662205 -3.8170836e-09 4.9307586e-08 -3.681204e-08 -2.3946797e-08 -0.0065662205 0 688300 -0.0065662205 -0.0065662205 -3.7642676e-09 4.9740492e-08 -3.7088663e-08 -2.3944632e-08 -0.0065662205 0 688400 -0.0065662206 -0.0065662206 -3.7134885e-09 5.0147453e-08 -3.7348173e-08 -2.3939746e-08 -0.0065662206 0 688500 -0.0065662206 -0.0065662206 -3.6646883e-09 5.052934e-08 -3.7591141e-08 -2.3932264e-08 -0.0065662206 0 688600 -0.0065662207 -0.0065662207 -3.6178013e-09 5.0886984e-08 -3.781813e-08 -2.3922258e-08 -0.0065662207 0 688700 -0.0065662208 -0.0065662208 -3.5727558e-09 5.1221231e-08 -3.8029676e-08 -2.3909822e-08 -0.0065662208 0 688800 -0.0065662208 -0.0065662208 -3.5295148e-09 5.1532822e-08 -3.8226303e-08 -2.3895064e-08 -0.0065662208 0 688900 -0.0065662209 -0.0065662209 -3.4880063e-09 5.1822551e-08 -3.8408523e-08 -2.3878046e-08 -0.0065662209 0 689000 -0.006566221 -0.006566221 -3.4481752e-09 5.2091153e-08 -3.8576805e-08 -2.3858873e-08 -0.006566221 0 689100 -0.006566221 -0.006566221 -3.409973e-09 5.2339341e-08 -3.8731641e-08 -2.3837619e-08 -0.006566221 0 689200 -0.0065662211 -0.0065662211 -3.3733419e-09 5.2567798e-08 -3.8873468e-08 -2.3814356e-08 -0.0065662211 0 689300 -0.0065662211 -0.0065662211 -3.3382362e-09 5.2777212e-08 -3.9002749e-08 -2.3789172e-08 -0.0065662211 0 689387 -0.0065662212 -0.0065662212 -3.3088924e-09 5.2944407e-08 -3.9105339e-08 -2.3765745e-08 -0.0065662212 0 Loop time of 43.8945 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656621384386 -0.00656622117955 -0.00656622118015 Force two-norm initial, final = 3.06184e-06 7.68083e-07 Force max component initial, final = 2.56021e-06 1.37408e-07 Final line search alpha, max atom move = 1 1.37408e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.699 | 39.699 | 39.699 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9293 | 0.9293 | 0.9293 | 0.0 | 2.12 Output | 0.0033028 | 0.0033028 | 0.0033028 | 0.0 | 0.01 Modify | 0.068046 | 0.068046 | 0.068046 | 0.0 | 0.16 Other | | 3.195 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689387 -0.0065670131 -0.0065670131 -0.001095715 0.0013450094 -0.0014084812 -0.0032236732 -0.0065670131 0 689400 -0.0065670137 -0.0065670137 -0.00016773552 0.00085411458 -0.00041051663 -0.0009468045 -0.0065670137 0 689500 -0.0065670142 -0.0065670142 -2.0372314e-07 -3.6989814e-07 -1.2967907e-07 -1.115922e-07 -0.0065670142 0 689600 -0.0065670145 -0.0065670145 -1.9949079e-07 -2.203026e-06 1.4510307e-06 1.5352295e-07 -0.0065670145 0 689700 -0.0065670149 -0.0065670149 -1.9328052e-07 -2.1482704e-06 1.4172017e-06 1.512272e-07 -0.0065670149 0 689800 -0.0065670152 -0.0065670152 -1.8730638e-07 -2.0902502e-06 1.3792969e-06 1.490342e-07 -0.0065670152 0 689900 -0.0065670155 -0.0065670155 -1.8156445e-07 -2.0339382e-06 1.3424725e-06 1.4677233e-07 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1.2790454e-08 -0.0065670252 0 699200 -0.0065670252 -0.0065670252 -2.4733452e-08 -2.4752917e-07 1.6098364e-07 1.2345171e-08 -0.0065670252 0 699300 -0.0065670253 -0.0065670253 -2.4407445e-08 -2.4329649e-07 1.5816369e-07 1.1910457e-08 -0.0065670253 0 699387 -0.0065670253 -0.0065670253 -2.4130186e-08 -2.3969656e-07 1.5576536e-07 1.1540638e-08 -0.0065670253 0 Loop time of 43.8624 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656701312631 -0.0065670253332 -0.00656702533374 Force two-norm initial, final = 1.01365e-05 7.36357e-07 Force max component initial, final = 8.50993e-06 1.19928e-07 Final line search alpha, max atom move = 1 1.19928e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.776 | 39.776 | 39.776 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98295 | 0.98295 | 0.98295 | 0.0 | 2.24 Output | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.05 Modify | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.12 Other | | 3.028 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699387 -0.006568298 -0.006568298 -0.001759298 0.0023211751 -0.0023953756 -0.0052036935 -0.006568298 0 699400 -0.0065682996 -0.0065682996 -0.00026948368 0.001447698 -0.00072389251 -0.0015322565 -0.0065682996 0 699500 -0.0065683009 -0.0065683009 -3.7533007e-07 -4.3169112e-07 -3.4966036e-07 -3.4463872e-07 -0.0065683009 0 699600 -0.0065683019 -0.0065683019 -3.6678493e-07 -3.5970746e-06 2.394798e-06 1.0192183e-07 -0.0065683019 0 699700 -0.0065683029 -0.0065683029 -3.5489456e-07 -3.5145369e-06 2.344277e-06 1.0557622e-07 -0.0065683029 0 699800 -0.0065683038 -0.0065683038 -3.4349432e-07 -3.4259068e-06 2.2864279e-06 1.089959e-07 -0.0065683038 0 699900 -0.0065683046 -0.0065683046 -3.3257143e-07 -3.3397774e-06 2.2301185e-06 1.1194466e-07 -0.0065683046 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-5.1219337e-07 3.4203584e-07 2.6087303e-08 -0.0065683288 0 709200 -0.0065683289 -0.0065683289 -4.7413544e-08 -5.0463265e-07 3.3691275e-07 2.5479275e-08 -0.0065683289 0 709300 -0.006568329 -0.006568329 -4.6817493e-08 -4.9723986e-07 3.3190343e-07 2.4883945e-08 -0.006568329 0 709387 -0.0065683291 -0.0065683291 -4.6309857e-08 -4.9094126e-07 3.2763555e-07 2.4376134e-08 -0.0065683291 0 Loop time of 43.8684 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656829800927 -0.0065683290831 -0.0065683290841 Force two-norm initial, final = 1.66478e-05 9.99108e-07 Force max component initial, final = 1.37359e-05 1.9354e-07 Final line search alpha, max atom move = 1 1.9354e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.838 | 39.838 | 39.838 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85946 | 0.85946 | 0.85946 | 0.0 | 1.96 Output | 0.023707 | 0.023707 | 0.023707 | 0.0 | 0.05 Modify | 0.071706 | 0.071706 | 0.071706 | 0.0 | 0.16 Other | | 3.076 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709387 -0.0065699772 -0.0065699772 -0.0022671654 0.0032585742 -0.0033307776 -0.0067292928 -0.0065699772 0 709400 -0.0065699801 -0.0065699801 -0.00034739976 0.0019935125 -0.0010493372 -0.0019863746 -0.0065699801 0 709500 -0.0065699825 -0.0065699825 -5.0767647e-07 1.8274959e-07 -9.904098e-07 -7.153692e-07 -0.0065699825 0 709600 -0.0065699843 -0.0065699843 -4.9556771e-07 -4.2825677e-06 2.9036946e-06 -1.0783002e-07 -0.0065699843 0 709700 -0.0065699861 -0.0065699861 -4.7898087e-07 -4.1906084e-06 2.8478709e-06 -9.4205107e-08 -0.0065699861 0 709800 -0.0065699878 -0.0065699878 -4.6311532e-07 -4.0893057e-06 2.7812937e-06 -8.1333928e-08 -0.0065699878 0 709900 -0.0065699893 -0.0065699893 -4.4794894e-07 -3.9907726e-06 2.7163816e-06 -6.9455844e-08 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4.6396889e-07 9.9838749e-09 -0.0065700364 0 719200 -0.0065700366 -0.0065700366 -6.7252977e-08 -6.6879923e-07 4.5749553e-07 9.5447617e-09 -0.0065700366 0 719300 -0.0065700368 -0.0065700368 -6.6468222e-08 -6.5967937e-07 4.511606e-07 9.114106e-09 -0.0065700368 0 719387 -0.006570037 -0.006570037 -6.5799289e-08 -6.519032e-07 4.4575907e-07 8.7462626e-09 -0.006570037 0 Loop time of 43.822 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656997721724 -0.00657003695954 -0.0065700369615 Force two-norm initial, final = 2.2062e-05 1.40003e-06 Force max component initial, final = 1.77609e-05 3.10036e-07 Final line search alpha, max atom move = 1 3.10036e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0446 | 1.0446 | 1.0446 | 0.0 | 2.38 Output | 0.061075 | 0.061075 | 0.061075 | 0.0 | 0.14 Modify | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.20 Other | | 3.226 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719387 -0.0065719028 -0.0065719028 -0.0025467079 0.0041413601 -0.0041940281 -0.0075874558 -0.0065719028 0 719400 -0.0065719068 -0.0065719068 -0.0003902857 0.0024684612 -0.0013933944 -0.0022459239 -0.0065719068 0 719500 -0.0065719102 -0.0065719102 -5.5969675e-07 1.578753e-06 -2.1486512e-06 -1.109192e-06 -0.0065719102 0 719600 -0.0065719128 -0.0065719128 -5.4628757e-07 -4.1202054e-06 2.8662325e-06 -3.8488987e-07 -0.0065719128 0 719700 -0.0065719152 -0.0065719152 -5.2759817e-07 -4.03848e-06 2.8173868e-06 -3.6170133e-07 -0.0065719152 0 719800 -0.0065719176 -0.0065719176 -5.0975435e-07 -3.943839e-06 2.7543166e-06 -3.3974065e-07 -0.0065719176 0 719900 -0.0065719198 -0.0065719198 -4.9272852e-07 -3.8517292e-06 2.692734e-06 -3.1919039e-07 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-0.0065719844 0 727300 -0.0065719848 -0.0065719848 -9.9900593e-08 -9.0958462e-07 6.4289141e-07 -3.3008567e-08 -0.0065719848 0 727400 -0.0065719852 -0.0065719852 -9.8609775e-08 -8.959792e-07 6.3312914e-07 -3.2979257e-08 -0.0065719852 0 727500 -0.0065719856 -0.0065719856 -9.7349905e-08 -8.8267928e-07 6.2358518e-07 -3.2955618e-08 -0.0065719856 0 727600 -0.006571986 -0.006571986 -9.612e-08 -8.6967682e-07 6.142539e-07 -3.2937078e-08 -0.006571986 0 727700 -0.0065719863 -0.0065719863 -9.4919114e-08 -8.5696404e-07 6.0512982e-07 -3.2923118e-08 -0.0065719863 0 727800 -0.0065719867 -0.0065719867 -9.3746341e-08 -8.4453335e-07 5.9620757e-07 -3.2913246e-08 -0.0065719867 0 727900 -0.0065719871 -0.0065719871 -9.2600807e-08 -8.3237737e-07 5.8748198e-07 -3.2907026e-08 -0.0065719871 0 728000 -0.0065719875 -0.0065719875 -9.1481681e-08 -8.2048897e-07 5.7894798e-07 -3.2904053e-08 -0.0065719875 0 728100 -0.0065719878 -0.0065719878 -9.0388143e-08 -8.0886117e-07 5.7060065e-07 -3.2903917e-08 -0.0065719878 0 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-0.0065719913 -0.0065719913 -8.0702539e-08 -7.0551828e-07 4.964041e-07 -3.2993435e-08 -0.0065719913 0 729200 -0.0065719916 -0.0065719916 -7.9844929e-08 -6.9634992e-07 4.8982151e-07 -3.300638e-08 -0.0065719916 0 729300 -0.006571992 -0.006571992 -7.9005225e-08 -6.8737239e-07 4.8337606e-07 -3.301934e-08 -0.006571992 0 729387 -0.0065719922 -0.0065719922 -7.8288854e-08 -6.7971343e-07 4.7787741e-07 -3.3030545e-08 -0.0065719922 0 Loop time of 43.9608 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657190277466 -0.00657199223826 -0.0065719922415 Force two-norm initial, final = 2.58975e-05 1.79991e-06 Force max component initial, final = 2.00229e-05 4.08365e-07 Final line search alpha, max atom move = 1 4.08365e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0894 | 1.0894 | 1.0894 | 0.0 | 2.48 Output | 0.023678 | 0.023678 | 0.023678 | 0.0 | 0.05 Modify | 0.051417 | 0.051417 | 0.051417 | 0.0 | 0.12 Other | | 3.304 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729387 -0.006573851 -0.006573851 -0.0025118901 0.0049362634 -0.004949309 -0.0075226248 -0.006573851 0 729400 -0.0065738558 -0.0065738558 -0.00038497342 0.0028371855 -0.0017578783 -0.0022342275 -0.0065738558 0 729500 -0.0065738596 -0.0065738596 -5.0473793e-07 3.6591369e-06 -3.8177438e-06 -1.3556069e-06 -0.0065738596 0 729600 -0.0065738624 -0.0065738624 -4.9343458e-07 -3.1348181e-06 2.2457069e-06 -5.9119249e-07 -0.0065738624 0 729700 -0.0065738651 -0.0065738651 -4.7646562e-07 -3.0807298e-06 2.2153165e-06 -5.6398355e-07 -0.0065738651 0 729800 -0.0065738677 -0.0065738677 -4.6028843e-07 -3.0100946e-06 2.167429e-06 -5.3819971e-07 -0.0065738677 0 729900 -0.0065738703 -0.0065738703 -4.4487786e-07 -2.9413294e-06 2.120608e-06 -5.1391223e-07 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-0.0065739481 0 737300 -0.0065739486 -0.0065739486 -9.9383786e-08 -7.3323404e-07 5.3333025e-07 -9.8247563e-08 -0.0065739486 0 737400 -0.0065739491 -0.0065739491 -9.8268674e-08 -7.2284634e-07 5.2557896e-07 -9.7538644e-08 -0.0065739491 0 737500 -0.0065739496 -0.0065739496 -9.7179387e-08 -7.1268718e-07 5.179976e-07 -9.6848581e-08 -0.0065739496 0 737600 -0.0065739502 -0.0065739502 -9.6115091e-08 -7.0275062e-07 5.1058185e-07 -9.6176496e-08 -0.0065739502 0 737700 -0.0065739507 -0.0065739507 -9.5074989e-08 -6.9303088e-07 5.0332746e-07 -9.5521554e-08 -0.0065739507 0 737800 -0.0065739512 -0.0065739512 -9.4058286e-08 -6.8352232e-07 4.9623038e-07 -9.4882924e-08 -0.0065739512 0 737900 -0.0065739517 -0.0065739517 -9.3064273e-08 -6.742195e-07 4.8928657e-07 -9.4259888e-08 -0.0065739517 0 738000 -0.0065739522 -0.0065739522 -9.2092222e-08 -6.6511711e-07 4.8249218e-07 -9.3651732e-08 -0.0065739522 0 738100 -0.0065739527 -0.0065739527 -9.1141455e-08 -6.5620999e-07 4.7584341e-07 -9.3057787e-08 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739100 -0.0065739574 -0.0065739574 -8.267154e-08 -5.7684167e-07 4.1660305e-07 -8.7776003e-08 -0.0065739574 0 739200 -0.0065739578 -0.0065739578 -8.1916577e-08 -5.6978041e-07 4.1133391e-07 -8.7303232e-08 -0.0065739578 0 739300 -0.0065739583 -0.0065739583 -8.1176463e-08 -5.6286264e-07 4.0617222e-07 -8.683897e-08 -0.0065739583 0 739387 -0.0065739587 -0.0065739587 -8.0544313e-08 -5.5695811e-07 4.0176689e-07 -8.6441716e-08 -0.0065739587 0 Loop time of 43.9178 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657385103384 -0.00657395864853 -0.00657395865295 Force two-norm initial, final = 2.76509e-05 2.10235e-06 Force max component initial, final = 1.98485e-05 4.71387e-07 Final line search alpha, max atom move = 1 4.71387e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3371 | 1.3371 | 1.3371 | 0.0 | 3.04 Output | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.05 Modify | 0.051564 | 0.051564 | 0.051564 | 0.0 | 0.12 Other | | 3.014 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739387 -0.0065752845 -0.0065752845 -0.0017362092 0.006387555 -0.0054890127 -0.0061071698 -0.0065752845 0 739400 -0.0065752896 -0.0065752896 -0.00026662948 0.0033094581 -0.0022251923 -0.0018841542 -0.0065752896 0 739500 -0.006575293 -0.006575293 -3.4014411e-07 6.5500409e-06 -6.2743578e-06 -1.2961154e-06 -0.006575293 0 739600 -0.0065752953 -0.0065752953 -3.3556414e-07 -1.5795025e-06 1.1532021e-06 -5.8039199e-07 -0.0065752953 0 739700 -0.0065752975 -0.0065752975 -3.2464246e-07 -1.5654592e-06 1.1506474e-06 -5.5911556e-07 -0.0065752975 0 739800 -0.0065752996 -0.0065752996 -3.1423391e-07 -1.5302586e-06 1.1265459e-06 -5.3898895e-07 -0.0065752996 0 739900 -0.0065753016 -0.0065753016 -3.0432857e-07 -1.495978e-06 1.1029307e-06 -5.199384e-07 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-0.0065753835 -0.0065753835 -7.2864997e-08 -3.22043e-07 2.3165448e-07 -1.2820648e-07 -0.0065753835 0 749200 -0.006575384 -0.006575384 -7.2343459e-08 -3.1846296e-07 2.28891e-07 -1.2745841e-07 -0.006575384 0 749300 -0.0065753845 -0.0065753845 -7.1831007e-08 -3.149533e-07 2.2618256e-07 -1.2672228e-07 -0.0065753845 0 749387 -0.0065753849 -0.0065753849 -7.1392377e-08 -3.119558e-07 2.2386996e-07 -1.2609128e-07 -0.0065753849 0 Loop time of 43.7694 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065752844736 -0.00657538489074 -0.0065753848956 Force two-norm initial, final = 2.78817e-05 2.20571e-06 Force max component initial, final = 1.68509e-05 4.74406e-07 Final line search alpha, max atom move = 1 4.74406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.414 | 39.414 | 39.414 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0511 | 1.0511 | 1.0511 | 0.0 | 2.40 Output | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.05 Modify | 0.031137 | 0.031137 | 0.031137 | 0.0 | 0.07 Other | | 3.249 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749387 -0.0065762813 -0.0065762813 -0.0011838606 0.0058744697 -0.0058969076 -0.003529144 -0.0065762813 0 749400 -0.0065762852 -0.0065762852 -0.00018211814 0.0029997298 -0.0024915047 -0.0010545795 -0.0065762852 0 749500 -0.0065762875 -0.0065762875 -1.6010629e-07 7.6529862e-06 -7.3418105e-06 -7.9149454e-07 -0.0065762875 0 749600 -0.0065762887 -0.0065762887 -1.6083875e-07 -2.6799902e-07 1.3151021e-07 -3.4602744e-07 -0.0065762887 0 749700 -0.0065762899 -0.0065762899 -1.568236e-07 -2.8347102e-07 1.4999431e-07 -3.369941e-07 -0.0065762899 0 749800 -0.0065762911 -0.0065762911 -1.5298594e-07 -2.774261e-07 1.470719e-07 -3.2860363e-07 -0.0065762911 0 749900 -0.0065762922 -0.0065762922 -1.4932918e-07 -2.7150643e-07 1.4414196e-07 -3.2062306e-07 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-0.0065763505 0 759100 -0.0065763509 -0.0065763509 -5.6686407e-08 -7.3938169e-08 2.8806369e-08 -1.2492742e-07 -0.0065763509 0 759200 -0.0065763514 -0.0065763514 -5.6407172e-08 -7.3308426e-08 2.8428287e-08 -1.2434138e-07 -0.0065763514 0 759300 -0.0065763518 -0.0065763518 -5.6131639e-08 -7.2689977e-08 2.8057762e-08 -1.237627e-07 -0.0065763518 0 759387 -0.0065763522 -0.0065763522 -5.5894873e-08 -7.2160901e-08 2.7741412e-08 -1.2326513e-07 -0.0065763522 0 Loop time of 43.8119 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657628131213 -0.00657635217766 -0.00657635218197 Force two-norm initial, final = 2.41156e-05 2.07477e-06 Force max component initial, final = 1.55547e-05 4.08402e-07 Final line search alpha, max atom move = 1 4.08402e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.287 | 39.287 | 39.287 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1333 | 1.1333 | 1.1333 | 0.0 | 2.59 Output | 0.0032649 | 0.0032649 | 0.0032649 | 0.0 | 0.01 Modify | 0.031182 | 0.031182 | 0.031182 | 0.0 | 0.07 Other | | 3.357 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759387 -0.0065761484 -0.0065761484 0.00026994095 0.0059434964 -0.0059298337 0.00079616024 -0.0065761484 0 759400 -0.0065761518 -0.0065761518 3.9413793e-05 0.0027094697 -0.0028194889 0.00022826059 -0.0065761518 0 759500 -0.0065761532 -0.0065761532 -4.6986228e-08 7.6871601e-06 -7.6948649e-06 -1.332539e-07 -0.0065761532 0 759600 -0.0065761535 -0.0065761535 -5.0250223e-08 3.0280938e-08 -6.6768899e-08 -1.1426271e-07 -0.0065761535 0 759700 -0.0065761539 -0.0065761539 -5.0037516e-08 9.9937321e-09 -4.6820804e-08 -1.1328548e-07 -0.0065761539 0 759800 -0.0065761543 -0.0065761543 -4.9819849e-08 1.0970285e-08 -4.7772271e-08 -1.1265756e-07 -0.0065761543 0 759900 -0.0065761547 -0.0065761547 -4.9606696e-08 1.1965563e-08 -4.8739591e-08 -1.1204606e-07 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769100 -0.0065761848 -0.0065761848 -3.723699e-08 3.0690882e-08 -6.1136847e-08 -8.1265004e-08 -0.0065761848 0 769200 -0.0065761851 -0.0065761851 -3.7140052e-08 3.0621653e-08 -6.0992002e-08 -8.1049808e-08 -0.0065761851 0 769300 -0.0065761854 -0.0065761854 -3.7043631e-08 3.0551348e-08 -6.0846303e-08 -8.083594e-08 -0.0065761854 0 769387 -0.0065761856 -0.0065761856 -3.6960169e-08 3.0489355e-08 -6.0718909e-08 -8.0650954e-08 -0.0065761856 0 Loop time of 43.7022 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657614838908 -0.00657618562342 -0.00657618562624 Force two-norm initial, final = 2.23322e-05 1.67933e-06 Force max component initial, final = 1.56764e-05 3.06704e-07 Final line search alpha, max atom move = 1 3.06704e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9363 | 0.9363 | 0.9363 | 0.0 | 2.14 Output | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.05 Modify | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.02 Other | | 3.169 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769387 -0.0065746549 -0.0065746549 0.0019736967 0.0053407195 -0.0058392044 0.0064195749 -0.0065746549 0 769400 -0.0065746595 -0.0065746595 0.00029870759 0.0020656639 -0.0031075595 0.0019380184 -0.0065746595 0 769500 -0.0065746621 -0.0065746621 -1.1422683e-07 5.3271816e-06 -5.6831596e-06 1.3297469e-08 -0.0065746621 0 769600 -0.0065746635 -0.0065746635 -1.0915591e-07 -1.2808788e-06 1.5283253e-06 -5.749142e-07 -0.0065746635 0 769700 -0.0065746649 -0.0065746649 -1.0231325e-07 -1.259867e-06 1.501947e-06 -5.4901977e-07 -0.0065746649 0 769800 -0.0065746662 -0.0065746662 -9.5939862e-08 -1.2212083e-06 1.4582029e-06 -5.2481426e-07 -0.0065746662 0 769900 -0.0065746674 -0.0065746674 -9.0008592e-08 -1.1838283e-06 1.4157473e-06 -5.019448e-07 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-0.0065747016 -1.6073242e-08 -9.5681741e-08 1.0648362e-07 -5.9021603e-08 -0.0065747016 0 779200 -0.0065747018 -0.0065747018 -1.6102376e-08 -9.3287911e-08 1.0346483e-07 -5.848405e-08 -0.0065747018 0 779300 -0.006574702 -0.006574702 -1.6131015e-08 -9.095342e-08 1.0052081e-07 -5.7960438e-08 -0.006574702 0 779387 -0.0065747021 -0.0065747021 -1.6155504e-08 -8.896938e-08 9.801871e-08 -5.7515841e-08 -0.0065747021 0 Loop time of 43.8933 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006574654854 -0.00657470209298 -0.00657470209458 Force two-norm initial, final = 2.7174e-05 1.26505e-06 Force max component initial, final = 1.69323e-05 2.27391e-07 Final line search alpha, max atom move = 1 2.27391e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1001 | 1.1001 | 1.1001 | 0.0 | 2.51 Output | 0.0032485 | 0.0032485 | 0.0032485 | 0.0 | 0.01 Modify | 0.051471 | 0.051471 | 0.051471 | 0.0 | 0.12 Other | | 3.205 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779387 -0.0065714631 -0.0065714631 0.0042050187 0.0046534711 -0.0049576265 0.012919211 -0.0065714631 0 779400 -0.0065714721 -0.0065714721 0.00063861254 0.0012271955 -0.0031638484 0.0038524906 -0.0065714721 0 779500 -0.0065714798 -0.0065714798 -3.5631052e-07 1.0624713e-06 -7.4574584e-07 -1.385657e-06 -0.0065714798 0 779600 -0.0065714858 -0.0065714858 -3.2840928e-07 -3.7837349e-06 5.402496e-06 -2.603989e-06 -0.0065714858 0 779700 -0.0065714914 -0.0065714914 -3.0049198e-07 -3.6779344e-06 5.2600533e-06 -2.4835948e-06 -0.0065714914 0 779800 -0.0065714967 -0.0065714967 -2.746403e-07 -3.5617335e-06 5.1077438e-06 -2.3699312e-06 -0.0065714967 0 779900 -0.0065715018 -0.0065715018 -2.5070737e-07 -3.4499119e-06 4.960386e-06 -2.2625962e-06 -0.0065715018 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-0.0065716109 0 789200 -0.0065716112 -0.0065716112 1.1086717e-08 -3.6792323e-07 5.602675e-07 -1.5908411e-07 -0.0065716112 0 789300 -0.0065716114 -0.0065716114 1.0837459e-08 -3.6147271e-07 5.5038658e-07 -1.564015e-07 -0.0065716114 0 789387 -0.0065716116 -0.0065716116 1.0623716e-08 -3.5598455e-07 5.4197845e-07 -1.5412275e-07 -0.0065716116 0 Loop time of 43.7976 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065714631441 -0.00657161163213 -0.00657161163449 Force two-norm initial, final = 3.93681e-05 1.53518e-06 Force max component initial, final = 3.40796e-05 3.15344e-07 Final line search alpha, max atom move = 1 3.15344e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1122 | 1.1122 | 1.1122 | 0.0 | 2.54 Output | 0.00332 | 0.00332 | 0.00332 | 0.0 | 0.01 Modify | 0.071757 | 0.071757 | 0.071757 | 0.0 | 0.16 Other | | 3.17 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789387 -0.0065670155 -0.0065670155 0.0059544663 0.0031638499 -0.0043312755 0.019030825 -0.0065670155 0 789400 -0.0065670318 -0.0065670318 0.0009060509 0.00017483822 -0.0031749571 0.0057182716 -0.0065670318 0 789500 -0.0065670482 -0.0065670482 -5.7553101e-07 -3.092685e-06 6.0792379e-06 -4.713146e-06 -0.0065670482 0 789600 -0.0065670618 -0.0065670618 -5.1839741e-07 -5.8334423e-06 1.0779387e-05 -6.5011372e-06 -0.0065670618 0 789700 -0.0065670746 -0.0065670746 -4.6215945e-07 -5.644947e-06 1.0462684e-05 -6.2042156e-06 -0.0065670746 0 789800 -0.0065670867 -0.0065670867 -4.1050137e-07 -5.4547363e-06 1.014699e-05 -5.9237576e-06 -0.0065670867 0 789900 -0.0065670981 -0.0065670981 -3.6307126e-07 -5.2725115e-06 9.8424509e-06 -5.6591532e-06 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796400 -0.0065673317 -0.0065673317 7.4942049e-08 -9.6153902e-07 1.9389388e-06 -7.5257365e-07 -0.0065673317 0 796500 -0.0065673327 -0.0065673327 7.3772846e-08 -9.426352e-07 1.9011545e-06 -7.3720075e-07 -0.0065673327 0 796600 -0.0065673337 -0.0065673337 7.2615035e-08 -9.2424982e-07 1.8643856e-06 -7.2229065e-07 -0.0065673337 0 796700 -0.0065673347 -0.0065673347 7.1469575e-08 -9.0636587e-07 1.8286001e-06 -7.0782546e-07 -0.0065673347 0 796800 -0.0065673357 -0.0065673357 7.0337306e-08 -8.8896691e-07 1.7937669e-06 -6.9378809e-07 -0.0065673357 0 796900 -0.0065673367 -0.0065673367 6.9218977e-08 -8.7203715e-07 1.7598563e-06 -6.8016227e-07 -0.0065673367 0 797000 -0.0065673376 -0.0065673376 6.8115237e-08 -8.5556134e-07 1.7268395e-06 -6.6693243e-07 -0.0065673376 0 797100 -0.0065673386 -0.0065673386 6.7026603e-08 -8.3952485e-07 1.6946884e-06 -6.5408377e-07 -0.0065673386 0 797200 -0.0065673395 -0.0065673395 6.5953574e-08 -8.2391352e-07 1.6633763e-06 -6.416021e-07 -0.0065673395 0 797300 -0.0065673404 -0.0065673404 6.4896523e-08 -8.0871376e-07 1.6328772e-06 -6.294739e-07 -0.0065673404 0 797400 -0.0065673412 -0.0065673412 6.3855782e-08 -7.9391244e-07 1.603166e-06 -6.1768623e-07 -0.0065673412 0 797500 -0.0065673421 -0.0065673421 6.2831591e-08 -7.7949692e-07 1.5742184e-06 -6.0622676e-07 -0.0065673421 0 797600 -0.0065673429 -0.0065673429 6.1824164e-08 -7.6545502e-07 1.5460111e-06 -5.9508363e-07 -0.0065673429 0 797700 -0.0065673438 -0.0065673438 6.083364e-08 -7.5177497e-07 1.5185215e-06 -5.8424558e-07 -0.0065673438 0 797800 -0.0065673446 -0.0065673446 5.9860116e-08 -7.3844547e-07 1.4917276e-06 -5.7370176e-07 -0.0065673446 0 797900 -0.0065673454 -0.0065673454 5.890366e-08 -7.2545555e-07 1.4656084e-06 -5.6344183e-07 -0.0065673454 0 798000 -0.0065673461 -0.0065673461 5.7964292e-08 -7.127947e-07 1.4401435e-06 -5.5345588e-07 -0.0065673461 0 798100 -0.0065673469 -0.0065673469 5.7041985e-08 -7.0045273e-07 1.4153131e-06 -5.4373441e-07 -0.0065673469 0 798200 -0.0065673477 -0.0065673477 5.6136691e-08 -6.8841983e-07 1.3910982e-06 -5.3426833e-07 -0.0065673477 0 798300 -0.0065673484 -0.0065673484 5.5248344e-08 -6.7668653e-07 1.3674805e-06 -5.2504892e-07 -0.0065673484 0 798400 -0.0065673491 -0.0065673491 5.437682e-08 -6.6524371e-07 1.344442e-06 -5.1606785e-07 -0.0065673491 0 798500 -0.0065673499 -0.0065673499 5.352202e-08 -6.5408251e-07 1.3219656e-06 -5.0731705e-07 -0.0065673499 0 798600 -0.0065673506 -0.0065673506 5.2683777e-08 -6.4319444e-07 1.3000347e-06 -4.9878888e-07 -0.0065673506 0 798700 -0.0065673513 -0.0065673513 5.1861942e-08 -6.3257126e-07 1.278633e-06 -4.9047594e-07 -0.0065673513 0 798800 -0.0065673519 -0.0065673519 5.1056325e-08 -6.2220504e-07 1.2577452e-06 -4.8237116e-07 -0.0065673519 0 798900 -0.0065673526 -0.0065673526 5.0266745e-08 -6.1208809e-07 1.2373561e-06 -4.7446773e-07 -0.0065673526 0 799000 -0.0065673533 -0.0065673533 4.949298e-08 -6.0221301e-07 1.2174511e-06 -4.6675915e-07 -0.0065673533 0 799100 -0.0065673539 -0.0065673539 4.8734829e-08 -5.9257265e-07 1.1980162e-06 -4.5923911e-07 -0.0065673539 0 799200 -0.0065673546 -0.0065673546 4.7992056e-08 -5.8316008e-07 1.1790378e-06 -4.519016e-07 -0.0065673546 0 799300 -0.0065673552 -0.0065673552 4.7264431e-08 -5.7396862e-07 1.1605027e-06 -4.4474083e-07 -0.0065673552 0 799387 -0.0065673557 -0.0065673557 4.6643535e-08 -5.6614687e-07 1.1447279e-06 -4.3865039e-07 -0.0065673557 0 Loop time of 43.6692 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656701546039 -0.00656735573077 -0.00656735573694 Force two-norm initial, final = 5.36072e-05 2.48398e-06 Force max component initial, final = 5.02138e-05 6.35089e-07 Final line search alpha, max atom move = 1 6.35089e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.406 | 39.406 | 39.406 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0025 | 1.0025 | 1.0025 | 0.0 | 2.30 Output | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.05 Modify | 0.031137 | 0.031137 | 0.031137 | 0.0 | 0.07 Other | | 3.206 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799387 -0.0065616504 -0.0065616504 0.0074459941 0.0018665202 -0.0035526859 0.024024148 -0.0065616504 0 799400 -0.0065616752 -0.0065616752 0.0011358885 -0.00073106873 -0.0030742911 0.0072130253 -0.0065616752 0 799500 -0.0065617015 -0.0065617015 -5.5316141e-07 -5.0230802e-06 1.2888398e-05 -9.5248022e-06 -0.0065617015 0 799600 -0.0065617236 -0.0065617236 -4.740486e-07 -5.9567776e-06 1.6170409e-05 -1.1635777e-05 -0.0065617236 0 799700 -0.0065617445 -0.0065617445 -3.9547364e-07 -5.743499e-06 1.5664526e-05 -1.1107448e-05 -0.0065617445 0 799800 -0.0065617642 -0.0065617642 -3.2407827e-07 -5.5347286e-06 1.5171405e-05 -1.0608911e-05 -0.0065617642 0 799900 -0.0065617829 -0.0065617829 -2.5927078e-07 -5.3357042e-06 1.469692e-05 -1.0139028e-05 -0.0065617829 0 800000 -0.0065618005 -0.0065618005 -2.0050658e-07 -5.1458968e-06 1.4240291e-05 -9.6959138e-06 -0.0065618005 0 800100 -0.0065618173 -0.0065618173 -1.4728503e-07 -4.9647963e-06 1.380076e-05 -9.2778187e-06 -0.0065618173 0 800200 -0.0065618331 -0.0065618331 -9.9145838e-08 -4.791925e-06 1.3377605e-05 -8.8831174e-06 -0.0065618331 0 800300 -0.0065618481 -0.0065618481 -5.566582e-08 -4.6268352e-06 1.2970138e-05 -8.5103001e-06 -0.0065618481 0 800400 -0.0065618624 -0.0065618624 -1.6455891e-08 -4.4691078e-06 1.2577704e-05 -8.1579636e-06 -0.0065618624 0 800500 -0.0065618759 -0.0065618759 1.8841671e-08 -4.3183494e-06 1.2199678e-05 -7.8248033e-06 -0.0065618759 0 800600 -0.0065618888 -0.0065618888 5.0555797e-08 -4.1741911e-06 1.1835464e-05 -7.5096057e-06 -0.0065618888 0 800700 -0.0065619011 -0.0065619011 7.8988863e-08 -4.0362867e-06 1.1484495e-05 -7.211242e-06 -0.0065619011 0 800800 -0.0065619127 -0.0065619127 1.0441891e-07 -3.9043109e-06 1.1146229e-05 -6.9286613e-06 -0.0065619127 0 800900 -0.0065619238 -0.0065619238 1.2710152e-07 -3.7779579e-06 1.0820148e-05 -6.6608851e-06 -0.0065619238 0 801000 -0.0065619344 -0.0065619344 1.4727169e-07 -3.6569405e-06 1.0505758e-05 -6.407002e-06 -0.0065619344 0 801100 -0.0065619445 -0.0065619445 1.651454e-07 -3.5409884e-06 1.0202587e-05 -6.1661627e-06 -0.0065619445 0 801200 -0.0065619542 -0.0065619542 1.8092119e-07 -3.429847e-06 9.910186e-06 -5.9375754e-06 -0.0065619542 0 801300 -0.0065619634 -0.0065619634 1.9478154e-07 -3.3232769e-06 9.6281234e-06 -5.7205019e-06 -0.0065619634 0 801400 -0.0065619722 -0.0065619722 2.0689413e-07 -3.2210523e-06 9.355988e-06 -5.5142533e-06 -0.0065619722 0 801500 -0.0065619806 -0.0065619806 2.1741306e-07 -3.1229605e-06 9.0933865e-06 -5.3181868e-06 -0.0065619806 0 801600 -0.0065619887 -0.0065619887 2.2647992e-07 -3.0288009e-06 8.8399428e-06 -5.1317022e-06 -0.0065619887 0 801700 -0.0065619964 -0.0065619964 2.3422474e-07 -2.9383842e-06 8.5952972e-06 -4.9542388e-06 -0.0065619964 0 801800 -0.0065620039 -0.0065620039 2.4076697e-07 -2.8515316e-06 8.3591055e-06 -4.785273e-06 -0.0065620039 0 801900 -0.006562011 -0.006562011 2.4621632e-07 -2.7680746e-06 8.1310385e-06 -4.624315e-06 -0.006562011 0 802000 -0.0065620178 -0.0065620178 2.5067349e-07 -2.6878535e-06 7.9107809e-06 -4.4709069e-06 -0.0065620178 0 802100 -0.0065620244 -0.0065620244 2.5423093e-07 -2.6107176e-06 7.698031e-06 -4.3246206e-06 -0.0065620244 0 802200 -0.0065620308 -0.0065620308 2.5697348e-07 -2.5365245e-06 7.4925e-06 -4.185055e-06 -0.0065620308 0 802300 -0.0065620369 -0.0065620369 2.5897896e-07 -2.4651393e-06 7.2939112e-06 -4.051835e-06 -0.0065620369 0 802400 -0.0065620427 -0.0065620427 2.6031878e-07 -2.3964342e-06 7.1019995e-06 -3.9246089e-06 -0.0065620427 0 802500 -0.0065620484 -0.0065620484 2.610584e-07 -2.3302884e-06 6.9165111e-06 -3.8030475e-06 -0.0065620484 0 802600 -0.0065620538 -0.0065620538 2.6125779e-07 -2.2665873e-06 6.7372025e-06 -3.6868419e-06 -0.0065620538 0 802700 -0.0065620591 -0.0065620591 2.6097197e-07 -2.2052223e-06 6.5638408e-06 -3.5757026e-06 -0.0065620591 0 802800 -0.0065620642 -0.0065620642 2.6025127e-07 -2.1460904e-06 6.3962022e-06 -3.469358e-06 -0.0065620642 0 802900 -0.0065620691 -0.0065620691 2.5914179e-07 -2.0890941e-06 6.2340725e-06 -3.3675531e-06 -0.0065620691 0 803000 -0.0065620739 -0.0065620739 2.5768573e-07 -2.0341405e-06 6.0772462e-06 -3.2700485e-06 -0.0065620739 0 803100 -0.0065620785 -0.0065620785 2.5592167e-07 -1.9811417e-06 5.9255261e-06 -3.1766193e-06 -0.0065620785 0 803200 -0.0065620829 -0.0065620829 2.538849e-07 -1.9300141e-06 5.7787231e-06 -3.0870543e-06 -0.0065620829 0 803300 -0.0065620872 -0.0065620872 2.5160764e-07 -1.8806782e-06 5.6366559e-06 -3.0011547e-06 -0.0065620872 0 803400 -0.0065620914 -0.0065620914 2.4911931e-07 -1.8330585e-06 5.4991503e-06 -2.9187338e-06 -0.0065620914 0 803500 -0.0065620955 -0.0065620955 2.4644678e-07 -1.7870832e-06 5.3660393e-06 -2.8396157e-06 -0.0065620955 0 803600 -0.0065620994 -0.0065620994 2.4361452e-07 -1.742684e-06 5.2371625e-06 -2.7636349e-06 -0.0065620994 0 803700 -0.0065621033 -0.0065621033 2.4064484e-07 -1.6997958e-06 5.1123659e-06 -2.6906356e-06 -0.0065621033 0 803800 -0.006562107 -0.006562107 2.3755805e-07 -1.6583568e-06 4.9915018e-06 -2.6204709e-06 -0.006562107 0 803900 -0.0065621106 -0.0065621106 2.3437261e-07 -1.618308e-06 4.8744283e-06 -2.5530024e-06 -0.0065621106 0 804000 -0.0065621141 -0.0065621141 2.311053e-07 -1.5795932e-06 4.7610088e-06 -2.4880997e-06 -0.0065621141 0 804100 -0.0065621175 -0.0065621175 2.2777135e-07 -1.5421589e-06 4.6511126e-06 -2.4256396e-06 -0.0065621175 0 804200 -0.0065621208 -0.0065621208 2.2438456e-07 -1.5059541e-06 4.5446138e-06 -2.365506e-06 -0.0065621208 0 804300 -0.0065621241 -0.0065621241 2.2095741e-07 -1.47093e-06 4.4413914e-06 -2.3075892e-06 -0.0065621241 0 804400 -0.0065621273 -0.0065621273 2.175012e-07 -1.4370402e-06 4.3413294e-06 -2.2517856e-06 -0.0065621273 0 804500 -0.0065621303 -0.0065621303 2.1402611e-07 -1.4042404e-06 4.2443161e-06 -2.1979973e-06 -0.0065621303 0 804600 -0.0065621333 -0.0065621333 2.1054135e-07 -1.3724883e-06 4.1502441e-06 -2.1461318e-06 -0.0065621333 0 804700 -0.0065621363 -0.0065621363 2.0705515e-07 -1.3417434e-06 4.0590102e-06 -2.0961014e-06 -0.0065621363 0 804800 -0.0065621391 -0.0065621391 2.0357492e-07 -1.3119671e-06 3.9705154e-06 -2.0478235e-06 -0.0065621391 0 804900 -0.0065621419 -0.0065621419 2.0010729e-07 -1.2831226e-06 3.8846641e-06 -2.0012196e-06 -0.0065621419 0 805000 -0.0065621447 -0.0065621447 1.9665817e-07 -1.2551746e-06 3.8013646e-06 -1.9562155e-06 -0.0065621447 0 805100 -0.0065621473 -0.0065621473 1.9323283e-07 -1.2280892e-06 3.7205287e-06 -1.9127409e-06 -0.0065621473 0 805200 -0.0065621499 -0.0065621499 1.8983596e-07 -1.2018344e-06 3.6420714e-06 -1.8707292e-06 -0.0065621499 0 805300 -0.0065621525 -0.0065621525 1.8647165e-07 -1.1763791e-06 3.5659112e-06 -1.8301171e-06 -0.0065621525 0 805400 -0.006562155 -0.006562155 1.8314355e-07 -1.1516939e-06 3.4919693e-06 -1.7908448e-06 -0.006562155 0 805500 -0.0065621574 -0.0065621574 1.7985484e-07 -1.1277504e-06 3.4201703e-06 -1.7528553e-06 -0.0065621574 0 805600 -0.0065621598 -0.0065621598 1.7660825e-07 -1.1045217e-06 3.3504412e-06 -1.7160948e-06 -0.0065621598 0 805648 -0.006562161 -0.006562161 1.750976e-07 -1.0938437e-06 3.3183636e-06 -1.6992271e-06 -0.006562161 0 Loop time of 27.4555 on 1 procs for 6261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656165037668 -0.00656216095162 -0.00656216095162 Force two-norm initial, final = 6.61975e-05 4.8445e-06 Force max component initial, final = 6.34111e-05 1.16119e-06 Final line search alpha, max atom move = 0.5 5.80594e-07 Iterations, force evaluations = 6261 6262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.377 | 24.377 | 24.377 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69492 | 0.69492 | 0.69492 | 0.0 | 2.53 Output | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.01 Modify | 0.063715 | 0.063715 | 0.063715 | 0.0 | 0.23 Other | | 2.317 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805648 -0.006555588 -0.006555588 0.0086661964 0.00048910023 -0.002299911 0.0278094 -0.006555588 0 805700 -0.0065556397 -0.0065556397 5.1120725e-06 -0.00013056122 -0.00018171945 0.00032761688 -0.0065556397 0 805800 -0.0065556763 -0.0065556763 -5.6284574e-07 -4.4826663e-06 2.2737601e-05 -1.9943472e-05 -0.0065556763 0 805900 -0.0065557108 -0.0065557108 -4.4480852e-07 -4.2885098e-06 2.2117392e-05 -1.9163308e-05 -0.0065557108 0 806000 -0.0065557434 -0.0065557434 -3.3798116e-07 -4.108246e-06 2.1385471e-05 -1.8291168e-05 -0.0065557434 0 806100 -0.0065557742 -0.0065557742 -2.4183349e-07 -3.9378647e-06 2.0683104e-05 -1.747074e-05 -0.0065557742 0 806200 -0.0065558034 -0.0065558034 -1.5542493e-07 -3.7768463e-06 2.0009098e-05 -1.6698526e-05 -0.0065558034 0 806300 -0.006555831 -0.006555831 -7.7895498e-08 -3.6245798e-06 1.9362137e-05 -1.5971243e-05 -0.006555831 0 806400 -0.0065558572 -0.0065558572 -8.4590041e-09 -3.4804988e-06 1.8740975e-05 -1.5285853e-05 -0.0065558572 0 806500 -0.006555882 -0.006555882 5.3603398e-08 -3.3440785e-06 1.8144433e-05 -1.4639545e-05 -0.006555882 0 806600 -0.0065559056 -0.0065559056 1.0894897e-07 -3.2148318e-06 1.7571393e-05 -1.4029714e-05 -0.0065559056 0 806700 -0.006555928 -0.006555928 1.581787e-07 -3.0923069e-06 1.7020794e-05 -1.345395e-05 -0.006555928 0 806800 -0.0065559493 -0.0065559493 2.018421e-07 -2.9760844e-06 1.6491629e-05 -1.2910018e-05 -0.0065559493 0 806900 -0.0065559696 -0.0065559696 2.4044166e-07 -2.8657745e-06 1.5982945e-05 -1.2395846e-05 -0.0065559696 0 807000 -0.0065559889 -0.0065559889 2.7443683e-07 -2.7610147e-06 1.5493835e-05 -1.190951e-05 -0.0065559889 0 807100 -0.0065560074 -0.0065560074 3.0424768e-07 -2.661468e-06 1.5023438e-05 -1.1449227e-05 -0.0065560074 0 807200 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8.7553739e-06 -6.0043454e-06 -0.006556244 0 809100 -0.0065562525 -0.0065562525 4.3098858e-07 -1.4052917e-06 8.5300004e-06 -5.8317429e-06 -0.0065562525 0 809200 -0.0065562607 -0.0065562607 4.2633629e-07 -1.3668315e-06 8.3123142e-06 -5.6664738e-06 -0.0065562607 0 809300 -0.0065562687 -0.0065562687 4.2132653e-07 -1.329885e-06 8.1020132e-06 -5.5081486e-06 -0.0065562687 0 809400 -0.0065562764 -0.0065562764 4.1600957e-07 -1.2943781e-06 7.8988084e-06 -5.3564015e-06 -0.0065562764 0 809500 -0.0065562839 -0.0065562839 4.1043092e-07 -1.260241e-06 7.7024233e-06 -5.2108896e-06 -0.0065562839 0 809600 -0.0065562912 -0.0065562912 4.0463183e-07 -1.2274077e-06 7.5125936e-06 -5.0712904e-06 -0.0065562912 0 809700 -0.0065562984 -0.0065562984 3.9864961e-07 -1.195816e-06 7.3290659e-06 -4.937301e-06 -0.0065562984 0 809800 -0.0065563053 -0.0065563053 3.9251793e-07 -1.1654074e-06 7.151598e-06 -4.8086369e-06 -0.0065563053 0 809900 -0.006556312 -0.006556312 3.8626719e-07 -1.1361263e-06 6.979958e-06 -4.6850301e-06 -0.006556312 0 810000 -0.0065563185 -0.0065563185 3.799248e-07 -1.1079206e-06 6.8139237e-06 -4.5662287e-06 -0.0065563185 0 810100 -0.0065563249 -0.0065563249 3.7351538e-07 -1.0807407e-06 6.6532823e-06 -4.4519955e-06 -0.0065563249 0 810200 -0.0065563312 -0.0065563312 3.6706108e-07 -1.0545398e-06 6.49783e-06 -4.3421069e-06 -0.0065563312 0 810300 -0.0065563372 -0.0065563372 3.6058172e-07 -1.0292739e-06 6.3473716e-06 -4.2363525e-06 -0.0065563372 0 810400 -0.0065563432 -0.0065563432 3.5409507e-07 -1.004901e-06 6.20172e-06 -4.1345338e-06 -0.0065563432 0 810500 -0.0065563489 -0.0065563489 3.4761697e-07 -9.8138143e-07 6.0606957e-06 -4.0364634e-06 -0.0065563489 0 810600 -0.0065563546 -0.0065563546 3.4116151e-07 -9.586777e-07 5.9241269e-06 -3.9419647e-06 -0.0065563546 0 810700 -0.0065563601 -0.0065563601 3.3474124e-07 -9.3675419e-07 5.7918488e-06 -3.8508708e-06 -0.0065563601 0 810800 -0.0065563655 -0.0065563655 3.2836721e-07 -9.1557718e-07 5.6637031e-06 -3.7630243e-06 -0.0065563655 0 810900 -0.0065563708 -0.0065563708 3.2204919e-07 -8.9511463e-07 5.5395383e-06 -3.6782761e-06 -0.0065563708 0 811000 -0.006556376 -0.006556376 3.1579576e-07 -8.7533619e-07 5.419209e-06 -3.5964855e-06 -0.006556376 0 811100 -0.006556381 -0.006556381 3.0961441e-07 -8.5621298e-07 5.3025756e-06 -3.5175194e-06 -0.006556381 0 811200 -0.006556386 -0.006556386 3.0351162e-07 -8.3771762e-07 5.1895041e-06 -3.4412517e-06 -0.006556386 0 811300 -0.0065563908 -0.0065563908 2.97493e-07 -8.1982408e-07 5.0798662e-06 -3.3675631e-06 -0.0065563908 0 811400 -0.0065563955 -0.0065563955 2.9156334e-07 -8.0250759e-07 4.9735383e-06 -3.2963407e-06 -0.0065563955 0 811500 -0.0065564002 -0.0065564002 2.857267e-07 -7.857446e-07 4.8704022e-06 -3.2274774e-06 -0.0065564002 0 811600 -0.0065564048 -0.0065564048 2.7998646e-07 -7.6951274e-07 4.7703439e-06 -3.1608718e-06 -0.0065564048 0 811700 -0.0065564092 -0.0065564092 2.7434541e-07 -7.5379068e-07 4.6732544e-06 -3.0964275e-06 -0.0065564092 0 811800 -0.0065564136 -0.0065564136 2.688058e-07 -7.3855809e-07 4.5790287e-06 -3.0340532e-06 -0.0065564136 0 811900 -0.0065564179 -0.0065564179 2.6336937e-07 -7.2379566e-07 4.487566e-06 -2.9736622e-06 -0.0065564179 0 812000 -0.0065564222 -0.0065564222 2.5803745e-07 -7.0948494e-07 4.3987695e-06 -2.9151723e-06 -0.0065564222 0 812100 -0.0065564263 -0.0065564263 2.5281094e-07 -6.9560837e-07 4.3125463e-06 -2.8585051e-06 -0.0065564263 0 812200 -0.0065564304 -0.0065564304 2.4769042e-07 -6.8214918e-07 4.2288068e-06 -2.8035864e-06 -0.0065564304 0 812300 -0.0065564344 -0.0065564344 2.4267611e-07 -6.6909139e-07 4.1474652e-06 -2.7503455e-06 -0.0065564344 0 812400 -0.0065564383 -0.0065564383 2.3776798e-07 -6.5641974e-07 4.0684387e-06 -2.698715e-06 -0.0065564383 0 812500 -0.0065564422 -0.0065564422 2.3296573e-07 -6.4411965e-07 3.991648e-06 -2.6486312e-06 -0.0065564422 0 812600 -0.006556446 -0.006556446 2.2826885e-07 -6.3217721e-07 3.9170167e-06 -2.600033e-06 -0.006556446 0 812700 -0.0065564497 -0.0065564497 2.236766e-07 -6.2057913e-07 3.8444713e-06 -2.5528624e-06 -0.0065564497 0 812800 -0.0065564534 -0.0065564534 2.191881e-07 -6.093127e-07 3.7739412e-06 -2.5070642e-06 -0.0065564534 0 812900 -0.006556457 -0.006556457 2.1480228e-07 -5.9836577e-07 3.7053582e-06 -2.4625856e-06 -0.006556457 0 813000 -0.0065564606 -0.0065564606 2.1051797e-07 -5.8772674e-07 3.6386571e-06 -2.4193765e-06 -0.0065564606 0 813100 -0.0065564641 -0.0065564641 2.0633386e-07 -5.7738446e-07 3.5737749e-06 -2.3773889e-06 -0.0065564641 0 813200 -0.0065564675 -0.0065564675 2.0224854e-07 -5.6732832e-07 3.510651e-06 -2.3365771e-06 -0.0065564675 0 813300 -0.0065564709 -0.0065564709 1.9826053e-07 -5.575481e-07 3.4492271e-06 -2.2968974e-06 -0.0065564709 0 813400 -0.0065564743 -0.0065564743 1.9436825e-07 -5.480341e-07 3.3894471e-06 -2.2583083e-06 -0.0065564743 0 813500 -0.0065564776 -0.0065564776 1.9057007e-07 -5.3877693e-07 3.3312569e-06 -2.2207697e-06 -0.0065564776 0 813600 -0.0065564808 -0.0065564808 1.8686432e-07 -5.2976767e-07 3.2746044e-06 -2.1842438e-06 -0.0065564808 0 813700 -0.006556484 -0.006556484 1.8324927e-07 -5.2099772e-07 3.2194397e-06 -2.1486941e-06 -0.006556484 0 813800 -0.0065564872 -0.0065564872 1.7972317e-07 -5.1245885e-07 3.1657143e-06 -2.1140859e-06 -0.0065564872 0 813900 -0.0065564903 -0.0065564903 1.7628425e-07 -5.0414318e-07 3.1133818e-06 -2.0803858e-06 -0.0065564903 0 814000 -0.0065564933 -0.0065564933 1.7293069e-07 -4.9604315e-07 3.0623973e-06 -2.0475621e-06 -0.0065564933 0 814100 -0.0065564963 -0.0065564963 1.6966069e-07 -4.8815149e-07 3.0127177e-06 -2.0155842e-06 -0.0065564963 0 814200 -0.0065564993 -0.0065564993 1.6647246e-07 -4.8046122e-07 2.9643015e-06 -1.9844229e-06 -0.0065564993 0 814300 -0.0065565022 -0.0065565022 1.6336415e-07 -4.7296565e-07 2.9171084e-06 -1.9540503e-06 -0.0065565022 0 814400 -0.0065565051 -0.0065565051 1.6033398e-07 -4.6565835e-07 2.8710998e-06 -1.9244396e-06 -0.0065565051 0 814500 -0.006556508 -0.006556508 1.5738013e-07 -4.5853315e-07 2.8262386e-06 -1.8955651e-06 -0.006556508 0 814600 -0.0065565108 -0.0065565108 1.5450082e-07 -4.5158412e-07 2.7824887e-06 -1.8674021e-06 -0.0065565108 0 814700 -0.0065565136 -0.0065565136 1.5169427e-07 -4.4480555e-07 2.7398154e-06 -1.8399271e-06 -0.0065565136 0 814800 -0.0065565163 -0.0065565163 1.4895873e-07 -4.3819195e-07 2.6981855e-06 -1.8131174e-06 -0.0065565163 0 814900 -0.0065565191 -0.0065565191 1.4629246e-07 -4.3173806e-07 2.6575666e-06 -1.7869512e-06 -0.0065565191 0 815000 -0.0065565217 -0.0065565217 1.4369375e-07 -4.254388e-07 2.6179276e-06 -1.7614076e-06 -0.0065565217 0 815100 -0.0065565244 -0.0065565244 1.411609e-07 -4.192893e-07 2.5792387e-06 -1.7364666e-06 -0.0065565244 0 815200 -0.006556527 -0.006556527 1.3869225e-07 -4.1328487e-07 2.5414707e-06 -1.712109e-06 -0.006556527 0 815300 -0.0065565296 -0.0065565296 1.3628617e-07 -4.0742098e-07 2.5045957e-06 -1.6883162e-06 -0.0065565296 0 815400 -0.0065565321 -0.0065565321 1.3394105e-07 -4.0169329e-07 2.4685869e-06 -1.6650705e-06 -0.0065565321 0 815500 -0.0065565346 -0.0065565346 1.3165531e-07 -3.9609759e-07 2.4334182e-06 -1.6423547e-06 -0.0065565346 0 815600 -0.0065565371 -0.0065565371 1.2942739e-07 -3.9062987e-07 2.3990644e-06 -1.6201523e-06 -0.0065565371 0 815648 -0.0065565383 -0.0065565383 1.2837809e-07 -3.8804967e-07 2.3828569e-06 -1.609673e-06 -0.0065565383 0 Loop time of 43.9691 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655558799722 -0.0065565382421 -0.00655653826663 Force two-norm initial, final = 7.635e-05 4.95166e-06 Force max component initial, final = 7.34348e-05 1.27018e-06 Final line search alpha, max atom move = 1 1.27018e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92907 | 0.92907 | 0.92907 | 0.0 | 2.11 Output | 0.019669 | 0.019669 | 0.019669 | 0.0 | 0.04 Modify | 0.067827 | 0.067827 | 0.067827 | 0.0 | 0.15 Other | | 3.385 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815648 -0.0065499406 -0.0065499406 0.0088400866 -0.00069009195 -0.0015275636 0.028737915 -0.0065499406 0 815700 -0.0065499933 -0.0065499933 6.4641538e-06 -0.00017257403 -0.00014312642 0.00033509291 -0.0065499933 0 815800 -0.0065500278 -0.0065500278 3.8931551e-07 -2.8533805e-07 2.2654528e-05 -2.1201243e-05 -0.0065500278 0 815900 -0.0065500605 -0.0065500605 4.6521143e-07 -1.3554193e-07 2.1931421e-05 -2.0400245e-05 -0.0065500605 0 816000 -0.0065500914 -0.0065500914 5.3217622e-07 -1.0227479e-07 2.1203253e-05 -1.950445e-05 -0.0065500914 0 816100 -0.0065501207 -0.0065501207 5.9047333e-07 -7.2611726e-08 2.0505042e-05 -1.8661011e-05 -0.0065501207 0 816200 -0.0065501485 -0.0065501485 6.4093036e-07 -4.6090371e-08 1.9835301e-05 -1.786642e-05 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2.5038282e-08 2.5121704e-06 -2.0257143e-06 -0.0065509088 0 825600 -0.0065509118 -0.0065509118 1.6736863e-07 2.4427125e-08 2.4785468e-06 -2.000868e-06 -0.0065509118 0 825648 -0.0065509133 -0.0065509133 1.6589604e-07 2.4140049e-08 2.4626817e-06 -1.9891337e-06 -0.0065509133 0 Loop time of 44.1174 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065499406131 -0.00655091328741 -0.00655091331793 Force two-norm initial, final = 7.84945e-05 5.52444e-06 Force max component initial, final = 7.59269e-05 1.3534e-06 Final line search alpha, max atom move = 1 1.3534e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.528 | 39.528 | 39.528 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2115 | 1.2115 | 1.2115 | 0.0 | 2.75 Output | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.10 Modify | 0.051558 | 0.051558 | 0.051558 | 0.0 | 0.12 Other | | 3.283 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825648 -0.0065446013 -0.0065446013 0.0085961171 -0.0015147067 -0.00096777016 0.028270828 -0.0065446013 0 825700 -0.0065446523 -0.0065446523 7.2634876e-06 -0.00019193339 -0.00011112985 0.0003248537 -0.0065446523 0 825800 -0.0065446858 -0.0065446858 1.1396596e-06 3.6152448e-06 2.2195741e-05 -2.2392007e-05 -0.0065446858 0 825900 -0.0065447174 -0.0065447174 1.1834052e-06 3.689255e-06 2.1418577e-05 -2.1557616e-05 -0.0065447174 0 826000 -0.0065447474 -0.0065447474 1.2199219e-06 3.5883492e-06 2.0707009e-05 -2.0635592e-05 -0.0065447474 0 826100 -0.0065447759 -0.0065447759 1.2493061e-06 3.4896746e-06 2.0025044e-05 -1.97668e-05 -0.0065447759 0 826200 -0.0065448029 -0.0065448029 1.2722974e-06 3.3935535e-06 1.9371036e-05 -1.8947698e-05 -0.0065448029 0 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-0.0065453183 7.2235891e-07 1.2466014e-06 6.6781341e-06 -5.7576587e-06 -0.0065453183 0 830100 -0.0065453256 -0.0065453256 7.0501747e-07 1.2177963e-06 6.5253297e-06 -5.6280736e-06 -0.0065453256 0 830200 -0.0065453328 -0.0065453328 6.8805251e-07 1.1898808e-06 6.3775108e-06 -5.5032341e-06 -0.0065453328 0 830300 -0.0065453399 -0.0065453399 6.7146505e-07 1.1628253e-06 6.2344869e-06 -5.3829171e-06 -0.0065453399 0 830400 -0.0065453468 -0.0065453468 6.5525498e-07 1.1366009e-06 6.0960756e-06 -5.2669115e-06 -0.0065453468 0 830500 -0.0065453536 -0.0065453536 6.3942116e-07 1.1111796e-06 5.9621022e-06 -5.1550183e-06 -0.0065453536 0 830600 -0.0065453603 -0.0065453603 6.2396155e-07 1.0865345e-06 5.8323993e-06 -5.0470491e-06 -0.0065453603 0 830700 -0.0065453668 -0.0065453668 6.0887336e-07 1.0626394e-06 5.7068066e-06 -4.9428259e-06 -0.0065453668 0 830800 -0.0065453733 -0.0065453733 5.9415308e-07 1.0394692e-06 5.5851704e-06 -4.8421803e-06 -0.0065453733 0 830900 -0.0065453796 -0.0065453796 5.7979661e-07 1.0169994e-06 5.4673433e-06 -4.7449528e-06 -0.0065453796 0 831000 -0.0065453859 -0.0065453859 5.6579934e-07 9.9520636e-07 5.3531842e-06 -4.6509925e-06 -0.0065453859 0 831100 -0.006545392 -0.006545392 5.5215619e-07 9.7406739e-07 5.2425575e-06 -4.5601564e-06 -0.006545392 0 831200 -0.006545398 -0.006545398 5.3886173e-07 9.5356045e-07 5.1353336e-06 -4.4723088e-06 -0.006545398 0 831300 -0.006545404 -0.006545404 5.259102e-07 9.3366427e-07 5.0313877e-06 -4.3873214e-06 -0.006545404 0 831400 -0.0065454098 -0.0065454098 5.1329554e-07 9.1435828e-07 4.9306004e-06 -4.3050721e-06 -0.0065454098 0 831500 -0.0065454156 -0.0065454156 5.0101149e-07 8.9562266e-07 4.8328571e-06 -4.2254453e-06 -0.0065454156 0 831600 -0.0065454213 -0.0065454213 4.8905161e-07 8.7743825e-07 4.7380477e-06 -4.1483312e-06 -0.0065454213 0 831700 -0.0065454269 -0.0065454269 4.7740933e-07 8.5978655e-07 4.6460667e-06 -4.0736253e-06 -0.0065454269 0 831800 -0.0065454324 -0.0065454324 4.6607796e-07 8.4264974e-07 4.5568127e-06 -4.0012286e-06 -0.0065454324 0 831900 -0.0065454378 -0.0065454378 4.5505072e-07 8.2601055e-07 4.4701884e-06 -3.9310468e-06 -0.0065454378 0 832000 -0.0065454432 -0.0065454432 4.4432083e-07 8.0985238e-07 4.3861003e-06 -3.8629902e-06 -0.0065454432 0 832100 -0.0065454485 -0.0065454485 4.3388141e-07 7.9415914e-07 4.3044588e-06 -3.7969737e-06 -0.0065454485 0 832200 -0.0065454537 -0.0065454537 4.2372567e-07 7.7891537e-07 4.2251777e-06 -3.732916e-06 -0.0065454537 0 832300 -0.0065454589 -0.0065454589 4.1384675e-07 7.641061e-07 4.1481741e-06 -3.6707399e-06 -0.0065454589 0 832400 -0.0065454639 -0.0065454639 4.0423789e-07 7.4971692e-07 4.0733685e-06 -3.6103718e-06 -0.0065454639 0 832500 -0.006545469 -0.006545469 3.9489234e-07 7.3573391e-07 4.0006845e-06 -3.5517414e-06 -0.006545469 0 832600 -0.0065454739 -0.0065454739 3.8580343e-07 7.2214361e-07 3.9300487e-06 -3.494782e-06 -0.0065454739 0 832700 -0.0065454788 -0.0065454788 3.7696456e-07 7.0893309e-07 3.8613904e-06 -3.4394298e-06 -0.0065454788 0 832800 -0.0065454837 -0.0065454837 3.6836922e-07 6.9608986e-07 3.7946418e-06 -3.385624e-06 -0.0065454837 0 832900 -0.0065454884 -0.0065454884 3.6001097e-07 6.8360182e-07 3.7297376e-06 -3.3333065e-06 -0.0065454884 0 833000 -0.0065454931 -0.0065454931 3.5188349e-07 6.7145735e-07 3.666615e-06 -3.2824219e-06 -0.0065454931 0 833100 -0.0065454978 -0.0065454978 3.4398057e-07 6.5964522e-07 3.6052138e-06 -3.2329173e-06 -0.0065454978 0 833200 -0.0065455024 -0.0065455024 3.362961e-07 6.4815458e-07 3.5454758e-06 -3.1847421e-06 -0.0065455024 0 833300 -0.006545507 -0.006545507 3.2882408e-07 6.36975e-07 3.4873452e-06 -3.137848e-06 -0.006545507 0 833400 -0.0065455115 -0.0065455115 3.2155864e-07 6.2609637e-07 3.4307684e-06 -3.0921888e-06 -0.0065455115 0 833500 -0.0065455159 -0.0065455159 3.1449402e-07 6.1550897e-07 3.3756935e-06 -3.0477204e-06 -0.0065455159 0 833600 -0.0065455203 -0.0065455203 3.0762461e-07 6.0520342e-07 3.3220709e-06 -3.0044005e-06 -0.0065455203 0 833700 -0.0065455247 -0.0065455247 3.0094488e-07 5.9517063e-07 3.2698526e-06 -2.9621886e-06 -0.0065455247 0 833800 -0.006545529 -0.006545529 2.9444947e-07 5.8540189e-07 3.2189926e-06 -2.9210461e-06 -0.006545529 0 833900 -0.0065455333 -0.0065455333 2.8813311e-07 5.7588873e-07 3.1694464e-06 -2.8809358e-06 -0.0065455333 0 834000 -0.0065455375 -0.0065455375 2.819907e-07 5.6662302e-07 3.1211714e-06 -2.8418223e-06 -0.0065455375 0 834100 -0.0065455417 -0.0065455417 2.7601722e-07 5.5759692e-07 3.0741263e-06 -2.8036716e-06 -0.0065455417 0 834200 -0.0065455458 -0.0065455458 2.7020781e-07 5.4880283e-07 3.0282715e-06 -2.7664509e-06 -0.0065455458 0 834300 -0.0065455499 -0.0065455499 2.6455771e-07 5.4023344e-07 2.9835689e-06 -2.7301292e-06 -0.0065455499 0 834400 -0.0065455539 -0.0065455539 2.5906229e-07 5.3188166e-07 2.9399816e-06 -2.6946764e-06 -0.0065455539 0 834500 -0.0065455579 -0.0065455579 2.5371706e-07 5.237407e-07 2.8974741e-06 -2.6600636e-06 -0.0065455579 0 834600 -0.0065455619 -0.0065455619 2.4851763e-07 5.1580398e-07 2.8560124e-06 -2.6262635e-06 -0.0065455619 0 834700 -0.0065455658 -0.0065455658 2.4345974e-07 5.0806513e-07 2.8155634e-06 -2.5932493e-06 -0.0065455658 0 834800 -0.0065455697 -0.0065455697 2.3853924e-07 5.0051802e-07 2.7760955e-06 -2.5609958e-06 -0.0065455697 0 834900 -0.0065455736 -0.0065455736 2.337521e-07 4.9315674e-07 2.737578e-06 -2.5294784e-06 -0.0065455736 0 835000 -0.0065455774 -0.0065455774 2.2909439e-07 4.8597555e-07 2.6999814e-06 -2.4986737e-06 -0.0065455774 0 835100 -0.0065455812 -0.0065455812 2.2456232e-07 4.7896894e-07 2.6632772e-06 -2.4685592e-06 -0.0065455812 0 835200 -0.0065455849 -0.0065455849 2.2015218e-07 4.7213159e-07 2.6274381e-06 -2.4391132e-06 -0.0065455849 0 835300 -0.0065455886 -0.0065455886 2.1586037e-07 4.6545833e-07 2.5924376e-06 -2.4103148e-06 -0.0065455886 0 835400 -0.0065455923 -0.0065455923 2.1168343e-07 4.589442e-07 2.5582501e-06 -2.382144e-06 -0.0065455923 0 835500 -0.006545596 -0.006545596 2.0761794e-07 4.5258439e-07 2.5248509e-06 -2.3545815e-06 -0.006545596 0 835600 -0.0065455996 -0.0065455996 2.0366063e-07 4.4637427e-07 2.4922163e-06 -2.3276087e-06 -0.0065455996 0 835648 -0.0065456013 -0.0065456013 2.017986e-07 4.4344526e-07 2.4768166e-06 -2.314866e-06 -0.0065456013 0 Loop time of 43.9912 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654460132619 -0.00654560126574 -0.00654560130153 Force two-norm initial, final = 7.7281e-05 5.98239e-06 Force max component initial, final = 7.47347e-05 1.40685e-06 Final line search alpha, max atom move = 1 1.40685e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.667 | 39.667 | 39.667 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0239 | 1.0239 | 1.0239 | 0.0 | 2.33 Output | 0.0032928 | 0.0032928 | 0.0032928 | 0.0 | 0.01 Modify | 0.051533 | 0.051533 | 0.051533 | 0.0 | 0.12 Other | | 3.246 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835648 -0.0065399404 -0.0065399404 0.007829789 -0.0024261164 -0.00057406909 0.026489552 -0.0065399404 0 835700 -0.0065399859 -0.0065399859 7.5462915e-06 -0.00020378393 -7.6961109e-05 0.00030338392 -0.0065399859 0 835800 -0.0065400158 -0.0065400158 1.776525e-06 6.7199248e-06 2.0439801e-05 -2.1830151e-05 -0.0065400158 0 835900 -0.0065400443 -0.0065400443 1.7859299e-06 6.7389175e-06 1.9664157e-05 -2.1045284e-05 -0.0065400443 0 835940 -0.006540055 -0.006540055 1.7883118e-06 6.6576383e-06 1.9408891e-05 -2.0701594e-05 -0.006540055 0 Loop time of 1.29803 on 1 procs for 292 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653994037665 -0.00654005500963 -0.00654005500963 Force two-norm initial, final = 7.26565e-05 1.64859e-05 Force max component initial, final = 7.00654e-05 5.46506e-06 Final line search alpha, max atom move = 0.5 2.73253e-06 Iterations, force evaluations = 292 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046054 | 0.046054 | 0.046054 | 0.0 | 3.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.03 Other | | 0.07352 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835940 -0.0065341784 -0.0065341784 0.0080844909 -0.0026339621 -0.00036714337 0.027254578 -0.0065341784 0 836000 -0.0065342656 -0.0065342656 2.4200082e-06 -0.00010419632 -2.3170906e-06 0.00011377344 -0.0065342656 0 836100 -0.0065343547 -0.0065343547 3.6484444e-07 1.8241861e-05 3.8542688e-05 -5.5690016e-05 -0.0065343547 0 836200 -0.0065344382 -0.0065344382 6.1340831e-07 1.7731748e-05 3.6986259e-05 -5.2877783e-05 -0.0065344382 0 836300 -0.0065345166 -0.0065345166 8.3078224e-07 1.7101772e-05 3.558228e-05 -5.0191705e-05 -0.0065345166 0 836400 -0.0065345902 -0.0065345902 1.0197843e-06 1.6498071e-05 3.4245222e-05 -4.768394e-05 -0.0065345902 0 836500 -0.0065346594 -0.0065346594 1.1833366e-06 1.5919731e-05 3.2971062e-05 -4.5340782e-05 -0.0065346594 0 836600 -0.0065347246 -0.0065347246 1.3240732e-06 1.5365578e-05 3.1756311e-05 -4.314967e-05 -0.0065347246 0 836700 -0.006534786 -0.006534786 1.4443685e-06 1.4834499e-05 3.0597713e-05 -4.1099107e-05 -0.006534786 0 836800 -0.006534844 -0.006534844 1.5463631e-06 1.4325435e-05 2.949222e-05 -3.9178566e-05 -0.006534844 0 836900 -0.0065348988 -0.0065348988 1.6319872e-06 1.3837383e-05 2.8436977e-05 -3.7378398e-05 -0.0065348988 0 837000 -0.0065349507 -0.0065349507 1.702981e-06 1.3369385e-05 2.7429312e-05 -3.5689754e-05 -0.0065349507 0 837100 -0.0065349997 -0.0065349997 1.7609138e-06 1.2920535e-05 2.6466716e-05 -3.410451e-05 -0.0065349997 0 837200 -0.0065350463 -0.0065350463 1.8072004e-06 1.248997e-05 2.5546836e-05 -3.2615204e-05 -0.0065350463 0 837300 -0.0065350905 -0.0065350905 1.8431167e-06 1.2076867e-05 2.4667461e-05 -3.1214978e-05 -0.0065350905 0 837400 -0.0065351325 -0.0065351325 1.8698126e-06 1.1680446e-05 2.3826514e-05 -2.9897522e-05 -0.0065351325 0 837500 -0.0065351724 -0.0065351724 1.8883246e-06 1.1299963e-05 2.302204e-05 -2.8657029e-05 -0.0065351724 0 837600 -0.0065352105 -0.0065352105 1.8995868e-06 1.093471e-05 2.2252198e-05 -2.7488148e-05 -0.0065352105 0 837700 -0.0065352468 -0.0065352468 1.9044408e-06 1.0584014e-05 2.1515257e-05 -2.6385948e-05 -0.0065352468 0 837800 -0.0065352815 -0.0065352815 1.9036445e-06 1.0247232e-05 2.0809583e-05 -2.5345882e-05 -0.0065352815 0 837900 -0.0065353146 -0.0065353146 1.8978802e-06 9.9237537e-06 2.0133636e-05 -2.4363749e-05 -0.0065353146 0 838000 -0.0065353463 -0.0065353463 1.8877619e-06 9.6129957e-06 1.9485963e-05 -2.3435673e-05 -0.0065353463 0 838100 -0.0065353767 -0.0065353767 1.8738421e-06 9.3144033e-06 1.8865193e-05 -2.255807e-05 -0.0065353767 0 838200 -0.0065354058 -0.0065354058 1.8566172e-06 9.0274473e-06 1.8270028e-05 -2.1727624e-05 -0.0065354058 0 838300 -0.0065354337 -0.0065354337 1.8365335e-06 8.7516235e-06 1.7699246e-05 -2.0941269e-05 -0.0065354337 0 838400 -0.0065354606 -0.0065354606 1.8139913e-06 8.486451e-06 1.7151687e-05 -2.0196164e-05 -0.0065354606 0 838500 -0.0065354864 -0.0065354864 1.7893502e-06 8.2314713e-06 1.6626257e-05 -1.9489678e-05 -0.0065354864 0 838600 -0.0065355113 -0.0065355113 1.7629321e-06 7.986247e-06 1.6121918e-05 -1.8819369e-05 -0.0065355113 0 838700 -0.0065355353 -0.0065355353 1.7350255e-06 7.750361e-06 1.5637689e-05 -1.8182973e-05 -0.0065355353 0 838800 -0.0065355584 -0.0065355584 1.7058883e-06 7.5234153e-06 1.5172639e-05 -1.757839e-05 -0.0065355584 0 838900 -0.0065355807 -0.0065355807 1.675751e-06 7.3050301e-06 1.4725888e-05 -1.7003665e-05 -0.0065355807 0 839000 -0.0065356023 -0.0065356023 1.6448192e-06 7.094843e-06 1.42966e-05 -1.6456985e-05 -0.0065356023 0 839100 -0.0065356232 -0.0065356232 1.6132763e-06 6.8925081e-06 1.3883982e-05 -1.5936661e-05 -0.0065356232 0 839200 -0.0065356434 -0.0065356434 1.581285e-06 6.6976952e-06 1.3487282e-05 -1.5441122e-05 -0.0065356434 0 839300 -0.006535663 -0.006535663 1.54899e-06 6.5100891e-06 1.3105787e-05 -1.4968906e-05 -0.006535663 0 839400 -0.006535682 -0.006535682 1.5165195e-06 6.3293887e-06 1.2738818e-05 -1.4518648e-05 -0.006535682 0 839500 -0.0065357005 -0.0065357005 1.4839867e-06 6.1553066e-06 1.2385733e-05 -1.408908e-05 -0.0065357005 0 839600 -0.0065357184 -0.0065357184 1.4514913e-06 5.9875682e-06 1.204592e-05 -1.3679014e-05 -0.0065357184 0 839700 -0.0065357358 -0.0065357358 1.4191211e-06 5.8259113e-06 1.1718796e-05 -1.3287344e-05 -0.0065357358 0 839800 -0.0065357528 -0.0065357528 1.3869528e-06 5.6700854e-06 1.140381e-05 -1.2913037e-05 -0.0065357528 0 839900 -0.0065357693 -0.0065357693 1.3550533e-06 5.5198509e-06 1.1100436e-05 -1.2555127e-05 -0.0065357693 0 840000 -0.0065357853 -0.0065357853 1.3234809e-06 5.3749793e-06 1.0808173e-05 -1.2212709e-05 -0.0065357853 0 840100 -0.006535801 -0.006535801 1.2922857e-06 5.2352518e-06 1.0526545e-05 -1.188494e-05 -0.006535801 0 840200 -0.0065358163 -0.0065358163 1.2615106e-06 5.1004595e-06 1.02551e-05 -1.1571028e-05 -0.0065358163 0 840300 -0.0065358312 -0.0065358312 1.2311924e-06 4.9704026e-06 9.993406e-06 -1.1270231e-05 -0.0065358312 0 840400 -0.0065358457 -0.0065358457 1.2013619e-06 4.8448902e-06 9.7410514e-06 -1.0981856e-05 -0.0065358457 0 840500 -0.00653586 -0.00653586 1.1720448e-06 4.7237395e-06 9.4976451e-06 -1.070525e-05 -0.00653586 0 840600 -0.0065358739 -0.0065358739 1.1432623e-06 4.6067759e-06 9.2628137e-06 -1.0439803e-05 -0.0065358739 0 840700 -0.0065358875 -0.0065358875 1.1150314e-06 4.4938325e-06 9.0362015e-06 -1.018494e-05 -0.0065358875 0 840800 -0.0065359008 -0.0065359008 1.0873655e-06 4.3847493e-06 8.8174694e-06 -9.9401223e-06 -0.0065359008 0 840900 -0.0065359138 -0.0065359138 1.0602745e-06 4.2793735e-06 8.6062936e-06 -9.7048436e-06 -0.0065359138 0 841000 -0.0065359266 -0.0065359266 1.0337658e-06 4.177559e-06 8.4023657e-06 -9.4786272e-06 -0.0065359266 0 841100 -0.0065359391 -0.0065359391 1.0078439e-06 4.0791656e-06 8.205391e-06 -9.2610249e-06 -0.0065359391 0 841200 -0.0065359514 -0.0065359514 9.8251109e-07 3.9840595e-06 8.0150884e-06 -9.0516146e-06 -0.0065359514 0 841300 -0.0065359634 -0.0065359634 9.5776771e-07 3.8921124e-06 7.8311895e-06 -8.8499987e-06 -0.0065359634 0 841400 -0.0065359753 -0.0065359753 9.3361229e-07 3.8032016e-06 7.6534381e-06 -8.6558028e-06 -0.0065359753 0 841500 -0.0065359869 -0.0065359869 9.1004179e-07 3.7172096e-06 7.4815893e-06 -8.4686736e-06 -0.0065359869 0 841600 -0.0065359983 -0.0065359983 8.8705183e-07 3.6340239e-06 7.3154094e-06 -8.2882777e-06 -0.0065359983 0 841700 -0.0065360095 -0.0065360095 8.6463685e-07 3.5535366e-06 7.1546748e-06 -8.1143009e-06 -0.0065360095 0 841800 -0.0065360205 -0.0065360205 8.4279025e-07 3.4756447e-06 6.9991721e-06 -7.946446e-06 -0.0065360205 0 841900 -0.0065360313 -0.0065360313 8.2150456e-07 3.4002491e-06 6.8486969e-06 -7.7844324e-06 -0.0065360313 0 842000 -0.0065360419 -0.0065360419 8.0077155e-07 3.3272553e-06 6.7030541e-06 -7.6279948e-06 -0.0065360419 0 842100 -0.0065360524 -0.0065360524 7.8058235e-07 3.2565725e-06 6.5620571e-06 -7.4768825e-06 -0.0065360524 0 842200 -0.0065360627 -0.0065360627 7.6092757e-07 3.1881136e-06 6.4255272e-06 -7.330858e-06 -0.0065360627 0 842300 -0.0065360728 -0.0065360728 7.4179739e-07 3.1217953e-06 6.2932935e-06 -7.1896966e-06 -0.0065360728 0 842400 -0.0065360828 -0.0065360828 7.2318159e-07 3.0575378e-06 6.1651925e-06 -7.0531855e-06 -0.0065360828 0 842500 -0.0065360926 -0.0065360926 7.0506969e-07 2.9952644e-06 6.0410677e-06 -6.9211231e-06 -0.0065360926 0 842600 -0.0065361023 -0.0065361023 6.87451e-07 2.9349017e-06 5.9207694e-06 -6.7933181e-06 -0.0065361023 0 842700 -0.0065361119 -0.0065361119 6.7031466e-07 2.8763793e-06 5.8041539e-06 -6.6695892e-06 -0.0065361119 0 842800 -0.0065361213 -0.0065361213 6.5364969e-07 2.8196296e-06 5.691084e-06 -6.5497645e-06 -0.0065361213 0 842900 -0.0065361306 -0.0065361306 6.3744506e-07 2.7645879e-06 5.5814279e-06 -6.4336806e-06 -0.0065361306 0 843000 -0.0065361397 -0.0065361397 6.2168973e-07 2.7111919e-06 5.4750597e-06 -6.3211825e-06 -0.0065361397 0 843100 -0.0065361487 -0.0065361487 6.0637265e-07 2.6593822e-06 5.3718585e-06 -6.2121227e-06 -0.0065361487 0 843200 -0.0065361576 -0.0065361576 5.9148284e-07 2.6091014e-06 5.2717084e-06 -6.1063612e-06 -0.0065361576 0 843300 -0.0065361664 -0.0065361664 5.7700937e-07 2.5602946e-06 5.1744984e-06 -6.0037649e-06 -0.0065361664 0 843400 -0.0065361751 -0.0065361751 5.6294144e-07 2.5129092e-06 5.0801222e-06 -5.9042071e-06 -0.0065361751 0 843500 -0.0065361837 -0.0065361837 5.4926836e-07 2.4668946e-06 4.9884776e-06 -5.8075671e-06 -0.0065361837 0 843600 -0.0065361921 -0.0065361921 5.3597954e-07 2.4222021e-06 4.8994668e-06 -5.7137303e-06 -0.0065361921 0 843700 -0.0065362005 -0.0065362005 5.2306459e-07 2.3787852e-06 4.8129957e-06 -5.6225872e-06 -0.0065362005 0 843800 -0.0065362087 -0.0065362087 5.1051326e-07 2.336599e-06 4.7289744e-06 -5.5340336e-06 -0.0065362087 0 843900 -0.0065362169 -0.0065362169 4.9831549e-07 2.2956005e-06 4.6473164e-06 -5.4479704e-06 -0.0065362169 0 844000 -0.0065362249 -0.0065362249 4.8646139e-07 2.2557484e-06 4.5679385e-06 -5.3643028e-06 -0.0065362249 0 844100 -0.0065362329 -0.0065362329 4.7494128e-07 2.217003e-06 4.4907613e-06 -5.2829404e-06 -0.0065362329 0 844200 -0.0065362407 -0.0065362407 4.6374569e-07 2.1793261e-06 4.4157081e-06 -5.2037971e-06 -0.0065362407 0 844300 -0.0065362485 -0.0065362485 4.528653e-07 2.1426811e-06 4.3427055e-06 -5.1267906e-06 -0.0065362485 0 844400 -0.0065362562 -0.0065362562 4.4229108e-07 2.1070326e-06 4.2716829e-06 -5.0518423e-06 -0.0065362562 0 844500 -0.0065362638 -0.0065362638 4.3201412e-07 2.0723469e-06 4.2025727e-06 -4.9788772e-06 -0.0065362638 0 844600 -0.0065362713 -0.0065362713 4.220258e-07 2.0385913e-06 4.1353095e-06 -4.9078234e-06 -0.0065362713 0 844700 -0.0065362787 -0.0065362787 4.1231767e-07 2.0057346e-06 4.0698309e-06 -4.8386125e-06 -0.0065362787 0 844800 -0.0065362861 -0.0065362861 4.0288148e-07 1.9737466e-06 4.0060767e-06 -4.7711788e-06 -0.0065362861 0 844900 -0.0065362933 -0.0065362933 3.9370926e-07 1.9425983e-06 3.9439891e-06 -4.7054596e-06 -0.0065362933 0 845000 -0.0065363005 -0.0065363005 3.8479315e-07 1.9122618e-06 3.8835125e-06 -4.6413949e-06 -0.0065363005 0 845100 -0.0065363077 -0.0065363077 3.7612558e-07 1.8827105e-06 3.8245935e-06 -4.5789272e-06 -0.0065363077 0 845200 -0.0065363147 -0.0065363147 3.6769915e-07 1.8539184e-06 3.7671805e-06 -4.5180014e-06 -0.0065363147 0 845300 -0.0065363217 -0.0065363217 3.5950667e-07 1.8258607e-06 3.7112243e-06 -4.4585649e-06 -0.0065363217 0 845400 -0.0065363286 -0.0065363286 3.5154114e-07 1.7985135e-06 3.6566771e-06 -4.4005672e-06 -0.0065363286 0 845500 -0.0065363354 -0.0065363354 3.4379579e-07 1.7718538e-06 3.6034933e-06 -4.3439597e-06 -0.0065363354 0 845600 -0.0065363422 -0.0065363422 3.36264e-07 1.7458595e-06 3.5516287e-06 -4.2886962e-06 -0.0065363422 0 845700 -0.0065363489 -0.0065363489 3.2893937e-07 1.7205092e-06 3.5010409e-06 -4.234732e-06 -0.0065363489 0 845800 -0.0065363555 -0.0065363555 3.2181569e-07 1.6957824e-06 3.4516892e-06 -4.1820246e-06 -0.0065363555 0 845900 -0.0065363621 -0.0065363621 3.148869e-07 1.6716593e-06 3.4035342e-06 -4.1305328e-06 -0.0065363621 0 845940 -0.0065363647 -0.0065363647 3.1216864e-07 1.6621748e-06 3.3845988e-06 -4.1102677e-06 -0.0065363647 0 Loop time of 44.0235 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065341783658 -0.0065363646487 -0.00653636471388 Force two-norm initial, final = 7.89614e-05 8.07295e-06 Force max component initial, final = 7.21227e-05 1.92065e-06 Final line search alpha, max atom move = 1 1.92065e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.001 | 40.001 | 40.001 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.717 | 0.717 | 0.717 | 0.0 | 1.63 Output | 0.039981 | 0.039981 | 0.039981 | 0.0 | 0.09 Modify | 0.088074 | 0.088074 | 0.088074 | 0.0 | 0.20 Other | | 3.178 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845940 -0.0065321295 -0.0065321295 0.0060187842 -0.0026929775 -0.00014993059 0.020899261 -0.0065321295 0 846000 -0.0065321639 -0.0065321639 4.0907496e-06 -9.4586472e-05 -6.6587777e-06 0.0001135175 -0.0065321639 0 846100 -0.0065321896 -0.0065321896 2.3317455e-06 1.0593819e-05 1.6970805e-05 -2.0569387e-05 -0.0065321896 0 846200 -0.0065322141 -0.0065322141 2.2959687e-06 1.0396503e-05 1.6345702e-05 -1.9854299e-05 -0.0065322141 0 846300 -0.0065322377 -0.0065322377 2.2584532e-06 1.007339e-05 1.5829459e-05 -1.9127489e-05 -0.0065322377 0 846400 -0.0065322603 -0.0065322603 2.2192379e-06 9.7626184e-06 1.533436e-05 -1.8439265e-05 -0.0065322603 0 846500 -0.0065322821 -0.0065322821 2.1786404e-06 9.4639521e-06 1.4859152e-05 -1.7787183e-05 -0.0065322821 0 846600 -0.006532303 -0.006532303 2.1369444e-06 9.1768646e-06 1.4402919e-05 -1.7168951e-05 -0.006532303 0 846700 -0.0065323232 -0.0065323232 2.0944028e-06 8.9008539e-06 1.3964798e-05 -1.6582444e-05 -0.0065323232 0 846800 -0.0065323426 -0.0065323426 2.0512406e-06 8.6354418e-06 1.3543966e-05 -1.6025686e-05 -0.0065323426 0 846900 -0.0065323614 -0.0065323614 2.0076577e-06 8.3801727e-06 1.3139645e-05 -1.5496844e-05 -0.0065323614 0 847000 -0.0065323795 -0.0065323795 1.9638312e-06 8.1346121e-06 1.2751093e-05 -1.4994212e-05 -0.0065323795 0 847100 -0.006532397 -0.006532397 1.9199176e-06 7.8983458e-06 1.2377608e-05 -1.4516201e-05 -0.006532397 0 847200 -0.006532414 -0.006532414 1.8760551e-06 7.670979e-06 1.2018523e-05 -1.4061336e-05 -0.006532414 0 847300 -0.0065324305 -0.0065324305 1.8323649e-06 7.4521351e-06 1.1673201e-05 -1.3628241e-05 -0.0065324305 0 847400 -0.0065324464 -0.0065324464 1.7889533e-06 7.2414545e-06 1.1341039e-05 -1.3215633e-05 -0.0065324464 0 847500 -0.0065324619 -0.0065324619 1.745913e-06 7.0385945e-06 1.1021462e-05 -1.2822318e-05 -0.0065324619 0 847600 -0.006532477 -0.006532477 1.7033245e-06 6.8432278e-06 1.0713925e-05 -1.244718e-05 -0.006532477 0 847700 -0.0065324916 -0.0065324916 1.6612571e-06 6.6550421e-06 1.0417907e-05 -1.2089178e-05 -0.0065324916 0 847800 -0.0065325059 -0.0065325059 1.6197706e-06 6.4737391e-06 1.0132914e-05 -1.1747341e-05 -0.0065325059 0 847900 -0.0065325198 -0.0065325198 1.5789154e-06 6.299034e-06 9.8584727e-06 -1.142076e-05 -0.0065325198 0 848000 -0.0065325333 -0.0065325333 1.5387345e-06 6.1306549e-06 9.5941353e-06 -1.1108587e-05 -0.0065325333 0 848100 -0.0065325466 -0.0065325466 1.4992634e-06 5.9683419e-06 9.3394736e-06 -1.0810025e-05 -0.0065325466 0 848200 -0.0065325595 -0.0065325595 1.4605312e-06 5.8118469e-06 9.0940798e-06 -1.0524333e-05 -0.0065325595 0 848300 -0.0065325721 -0.0065325721 1.4225615e-06 5.6609327e-06 8.8575652e-06 -1.0250814e-05 -0.0065325721 0 848400 -0.0065325844 -0.0065325844 1.3853725e-06 5.5153725e-06 8.6295591e-06 -9.9888141e-06 -0.0065325844 0 848500 -0.0065325964 -0.0065325964 1.3489782e-06 5.3749498e-06 8.4097079e-06 -9.737723e-06 -0.0065325964 0 848600 -0.0065326082 -0.0065326082 1.3133884e-06 5.2394573e-06 8.1976743e-06 -9.4969665e-06 -0.0065326082 0 848700 -0.0065326198 -0.0065326198 1.2786092e-06 5.1086971e-06 7.9931365e-06 -9.2660061e-06 -0.0065326198 0 848800 -0.0065326311 -0.0065326311 1.2446436e-06 4.9824797e-06 7.7957873e-06 -9.044336e-06 -0.0065326311 0 848900 -0.0065326422 -0.0065326422 1.211492e-06 4.860624e-06 7.6053334e-06 -8.8314813e-06 -0.0065326422 0 849000 -0.0065326531 -0.0065326531 1.1791521e-06 4.7429567e-06 7.4214948e-06 -8.6269954e-06 -0.0065326531 0 849100 -0.0065326638 -0.0065326638 1.1476194e-06 4.629312e-06 7.2440042e-06 -8.4304581e-06 -0.0065326638 0 849200 -0.0065326743 -0.0065326743 1.1168876e-06 4.5195314e-06 7.0726059e-06 -8.2414744e-06 -0.0065326743 0 849300 -0.0065326847 -0.0065326847 1.0869489e-06 4.4134629e-06 6.907056e-06 -8.0596721e-06 -0.0065326847 0 849400 -0.0065326948 -0.0065326948 1.0577938e-06 4.3109612e-06 6.7471211e-06 -7.8847008e-06 -0.0065326948 0 849500 -0.0065327048 -0.0065327048 1.0294118e-06 4.2118874e-06 6.5925783e-06 -7.7162302e-06 -0.0065327048 0 849600 -0.0065327146 -0.0065327146 1.0017912e-06 4.1161081e-06 6.4432144e-06 -7.5539489e-06 -0.0065327146 0 849700 -0.0065327243 -0.0065327243 9.7491951e-07 4.023496e-06 6.2988256e-06 -7.397563e-06 -0.0065327243 0 849800 -0.0065327338 -0.0065327338 9.4878343e-07 3.9339288e-06 6.1592168e-06 -7.2467954e-06 -0.0065327338 0 849900 -0.0065327431 -0.0065327431 9.2336909e-07 3.8472896e-06 6.0242017e-06 -7.1013841e-06 -0.0065327431 0 849985 -0.0065327509 -0.0065327509 9.0256831e-07 3.7766934e-06 5.9142082e-06 -6.9831966e-06 -0.0065327509 0 Loop time of 17.8814 on 1 procs for 4045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653212947286 -0.00653275088569 -0.00653275088569 Force two-norm initial, final = 5.82212e-05 9.58099e-06 Force max component initial, final = 5.5336e-05 2.11372e-06 Final line search alpha, max atom move = 0.5 1.05686e-06 Iterations, force evaluations = 4045 4046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.28 | 16.28 | 16.28 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39524 | 0.39524 | 0.39524 | 0.0 | 2.21 Output | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.01 Modify | 0.024795 | 0.024795 | 0.024795 | 0.0 | 0.14 Other | | 1.181 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849985 -0.0065285175 -0.0065285175 0.0061071441 -0.0015325028 5.252902e-05 0.019801406 -0.0065285175 0 850000 -0.0065285368 -0.0065285368 0.00071759902 -0.0017154469 -0.0010264738 0.0048947177 -0.0065285368 0 850100 -0.0065285677 -0.0065285677 2.5675671e-06 1.1572399e-05 1.8101313e-05 -2.1971011e-05 -0.0065285677 0 850200 -0.0065285961 -0.0065285961 2.5200192e-06 1.2954566e-05 1.7289568e-05 -2.2684077e-05 -0.0065285961 0 850300 -0.0065286233 -0.0065286233 2.4789863e-06 1.254876e-05 1.673791e-05 -2.1849711e-05 -0.0065286233 0 850400 -0.0065286495 -0.0065286495 2.4360389e-06 1.2156302e-05 1.6211203e-05 -2.1059388e-05 -0.0065286495 0 850500 -0.0065286747 -0.0065286747 2.3915317e-06 1.1779524e-05 1.5705927e-05 -2.0310856e-05 -0.0065286747 0 850600 -0.0065286989 -0.0065286989 2.3457849e-06 1.1417723e-05 1.5221074e-05 -1.9601443e-05 -0.0065286989 0 850700 -0.0065287222 -0.0065287222 2.2990832e-06 1.1070223e-05 1.4755696e-05 -1.892867e-05 -0.0065287222 0 850800 -0.0065287447 -0.0065287447 2.2516798e-06 1.0736382e-05 1.4308893e-05 -1.8290236e-05 -0.0065287447 0 850900 -0.0065287664 -0.0065287664 2.203799e-06 1.041559e-05 1.3879814e-05 -1.7684007e-05 -0.0065287664 0 851000 -0.0065287874 -0.0065287874 2.1556396e-06 1.0107267e-05 1.3467651e-05 -1.7107999e-05 -0.0065287874 0 851100 -0.0065288077 -0.0065288077 2.1073769e-06 9.8108617e-06 1.3071636e-05 -1.6560367e-05 -0.0065288077 0 851200 -0.0065288274 -0.0065288274 2.0591654e-06 9.5258505e-06 1.2691042e-05 -1.6039397e-05 -0.0065288274 0 851300 -0.0065288465 -0.0065288465 2.0111404e-06 9.2517344e-06 1.2325178e-05 -1.5543491e-05 -0.0065288465 0 851400 -0.006528865 -0.006528865 1.9634206e-06 8.9880387e-06 1.1973388e-05 -1.5071164e-05 -0.006528865 0 851500 -0.006528883 -0.006528883 1.9161091e-06 8.7343116e-06 1.1635047e-05 -1.4621031e-05 -0.006528883 0 851600 -0.0065289005 -0.0065289005 1.8692954e-06 8.4901229e-06 1.1309564e-05 -1.41918e-05 -0.0065289005 0 851700 -0.0065289175 -0.0065289175 1.8230565e-06 8.255063e-06 1.0996374e-05 -1.3782267e-05 -0.0065289175 0 851800 -0.006528934 -0.006528934 1.7774585e-06 8.0287414e-06 1.0694942e-05 -1.3391308e-05 -0.006528934 0 851900 -0.0065289502 -0.0065289502 1.7325574e-06 7.8107862e-06 1.0404757e-05 -1.3017871e-05 -0.0065289502 0 852000 -0.0065289659 -0.0065289659 1.6884003e-06 7.6008431e-06 1.0125335e-05 -1.2660977e-05 -0.0065289659 0 852100 -0.0065289812 -0.0065289812 1.6450265e-06 7.398574e-06 9.8562133e-06 -1.2319708e-05 -0.0065289812 0 852200 -0.0065289962 -0.0065289962 1.6024681e-06 7.2036566e-06 9.5969523e-06 -1.1993205e-05 -0.0065289962 0 852300 -0.0065290109 -0.0065290109 1.5607505e-06 7.0157838e-06 9.347133e-06 -1.1680665e-05 -0.0065290109 0 852400 -0.0065290252 -0.0065290252 1.519894e-06 6.8346622e-06 9.1063561e-06 -1.1381336e-05 -0.0065290252 0 852500 -0.0065290392 -0.0065290392 1.4799135e-06 6.6600121e-06 8.8742415e-06 -1.1094513e-05 -0.0065290392 0 852600 -0.0065290529 -0.0065290529 1.4408195e-06 6.4915665e-06 8.6504264e-06 -1.0819534e-05 -0.0065290529 0 852700 -0.0065290663 -0.0065290663 1.4026185e-06 6.3290705e-06 8.4345652e-06 -1.055578e-05 -0.0065290663 0 852800 -0.0065290795 -0.0065290795 1.3653135e-06 6.1722809e-06 8.2263283e-06 -1.0302669e-05 -0.0065290795 0 852900 -0.0065290924 -0.0065290924 1.3289046e-06 6.0209652e-06 8.0254011e-06 -1.0059653e-05 -0.0065290924 0 853000 -0.0065291051 -0.0065291051 1.2933889e-06 5.8749015e-06 7.8314836e-06 -9.8262185e-06 -0.0065291051 0 853100 -0.0065291175 -0.0065291175 1.2587612e-06 5.7338778e-06 7.6442894e-06 -9.6018835e-06 -0.0065291175 0 853200 -0.0065291297 -0.0065291297 1.2250145e-06 5.5976915e-06 7.4635451e-06 -9.3861932e-06 -0.0065291297 0 853300 -0.0065291417 -0.0065291417 1.1921395e-06 5.4661489e-06 7.2889898e-06 -9.1787201e-06 -0.0065291417 0 853400 -0.0065291535 -0.0065291535 1.1601259e-06 5.339065e-06 7.1203742e-06 -8.9790616e-06 -0.0065291535 0 853500 -0.0065291651 -0.0065291651 1.1289615e-06 5.2162629e-06 6.9574603e-06 -8.7868385e-06 -0.0065291651 0 853600 -0.0065291765 -0.0065291765 1.0986335e-06 5.0975733e-06 6.8000205e-06 -8.6016932e-06 -0.0065291765 0 853700 -0.0065291877 -0.0065291877 1.0691278e-06 4.9828346e-06 6.6478374e-06 -8.4232885e-06 -0.0065291877 0 853800 -0.0065291988 -0.0065291988 1.0404296e-06 4.8718919e-06 6.5007034e-06 -8.2513064e-06 -0.0065291988 0 853900 -0.0065292097 -0.0065292097 1.0125235e-06 4.7645971e-06 6.3584198e-06 -8.0854464e-06 -0.0065292097 0 854000 -0.0065292204 -0.0065292204 9.853935e-07 4.6608087e-06 6.2207967e-06 -7.9254249e-06 -0.0065292204 0 854100 -0.006529231 -0.006529231 9.5902316e-07 4.560391e-06 6.0876524e-06 -7.7709739e-06 -0.006529231 0 854200 -0.0065292414 -0.0065292414 9.3339582e-07 4.4632143e-06 5.9588131e-06 -7.6218399e-06 -0.0065292414 0 854300 -0.0065292516 -0.0065292516 9.0849455e-07 4.3691542e-06 5.8341128e-06 -7.4777834e-06 -0.0065292516 0 854400 -0.0065292618 -0.0065292618 8.8430228e-07 4.2780919e-06 5.7133923e-06 -7.3385773e-06 -0.0065292618 0 854500 -0.0065292718 -0.0065292718 8.6080185e-07 4.1899134e-06 5.5964993e-06 -7.2040071e-06 -0.0065292718 0 854600 -0.0065292816 -0.0065292816 8.3797614e-07 4.1045095e-06 5.4832882e-06 -7.0738693e-06 -0.0065292816 0 854700 -0.0065292914 -0.0065292914 8.1580802e-07 4.0217759e-06 5.3736193e-06 -6.9479712e-06 -0.0065292914 0 854800 -0.006529301 -0.006529301 7.9428047e-07 3.9416123e-06 5.2673591e-06 -6.82613e-06 -0.006529301 0 854900 -0.0065293105 -0.0065293105 7.7337662e-07 3.8639227e-06 5.1643796e-06 -6.7081724e-06 -0.0065293105 0 855000 -0.0065293199 -0.0065293199 7.5307977e-07 3.7886152e-06 5.0645581e-06 -6.5939339e-06 -0.0065293199 0 855100 -0.0065293291 -0.0065293291 7.3337339e-07 3.7156015e-06 4.9677772e-06 -6.4832585e-06 -0.0065293291 0 855200 -0.0065293383 -0.0065293383 7.142412e-07 3.6447973e-06 4.8739243e-06 -6.3759979e-06 -0.0065293383 0 855300 -0.0065293473 -0.0065293473 6.9566717e-07 3.5761213e-06 4.7828915e-06 -6.2720113e-06 -0.0065293473 0 855400 -0.0065293563 -0.0065293563 6.7763554e-07 3.5094959e-06 4.6945753e-06 -6.1711646e-06 -0.0065293563 0 855500 -0.0065293651 -0.0065293651 6.6013084e-07 3.4448465e-06 4.6088767e-06 -6.0733307e-06 -0.0065293651 0 855600 -0.0065293739 -0.0065293739 6.431379e-07 3.3821016e-06 4.5257004e-06 -5.9783883e-06 -0.0065293739 0 855700 -0.0065293825 -0.0065293825 6.2664185e-07 3.3211926e-06 4.4449553e-06 -5.8862223e-06 -0.0065293825 0 855800 -0.0065293911 -0.0065293911 6.1062815e-07 3.2620536e-06 4.3665538e-06 -5.796723e-06 -0.0065293911 0 855900 -0.0065293996 -0.0065293996 5.9508259e-07 3.2046214e-06 4.2904121e-06 -5.7097857e-06 -0.0065293996 0 856000 -0.006529408 -0.006529408 5.7999127e-07 3.1488353e-06 4.2164494e-06 -5.625311e-06 -0.006529408 0 856100 -0.0065294163 -0.0065294163 5.6534065e-07 3.0946372e-06 4.1445886e-06 -5.5432039e-06 -0.0065294163 0 856200 -0.0065294245 -0.0065294245 5.5111751e-07 3.041971e-06 4.0747554e-06 -5.4633739e-06 -0.0065294245 0 856300 -0.0065294326 -0.0065294326 5.3730896e-07 2.9907832e-06 4.0068785e-06 -5.3857347e-06 -0.0065294326 0 856400 -0.0065294407 -0.0065294407 5.2390246e-07 2.941022e-06 3.9408895e-06 -5.3102041e-06 -0.0065294407 0 856500 -0.0065294486 -0.0065294486 5.108858e-07 2.892638e-06 3.8767227e-06 -5.2367033e-06 -0.0065294486 0 856600 -0.0065294565 -0.0065294565 4.9824709e-07 2.8455835e-06 3.8143151e-06 -5.1651573e-06 -0.0065294565 0 856700 -0.0065294644 -0.0065294644 4.8597477e-07 2.7998128e-06 3.7536059e-06 -5.0954944e-06 -0.0065294644 0 856800 -0.0065294721 -0.0065294721 4.7405761e-07 2.755282e-06 3.6945369e-06 -5.027646e-06 -0.0065294721 0 856900 -0.0065294798 -0.0065294798 4.624847e-07 2.7119488e-06 3.6370521e-06 -4.9615468e-06 -0.0065294798 0 857000 -0.0065294874 -0.0065294874 4.5124543e-07 2.6697725e-06 3.5810977e-06 -4.897134e-06 -0.0065294874 0 857100 -0.006529495 -0.006529495 4.403295e-07 2.6287142e-06 3.526622e-06 -4.8343478e-06 -0.006529495 0 857200 -0.0065295024 -0.0065295024 4.2972693e-07 2.5887363e-06 3.4735753e-06 -4.7731308e-06 -0.0065295024 0 857300 -0.0065295098 -0.0065295098 4.1942803e-07 2.5498027e-06 3.4219097e-06 -4.7134283e-06 -0.0065295098 0 857400 -0.0065295172 -0.0065295172 4.0942339e-07 2.5118785e-06 3.3715793e-06 -4.6551877e-06 -0.0065295172 0 857500 -0.0065295245 -0.0065295245 3.9970389e-07 2.4749305e-06 3.3225398e-06 -4.5983587e-06 -0.0065295245 0 857600 -0.0065295317 -0.0065295317 3.902607e-07 2.4389265e-06 3.2747487e-06 -4.5428931e-06 -0.0065295317 0 857700 -0.0065295388 -0.0065295388 3.8108522e-07 2.4038354e-06 3.228165e-06 -4.4887448e-06 -0.0065295388 0 857800 -0.0065295459 -0.0065295459 3.7216918e-07 2.3696276e-06 3.1827494e-06 -4.4358695e-06 -0.0065295459 0 857900 -0.006529553 -0.006529553 3.635045e-07 2.3362744e-06 3.1384639e-06 -4.3842248e-06 -0.006529553 0 858000 -0.00652956 -0.00652956 3.5508341e-07 2.3037482e-06 3.095272e-06 -4.33377e-06 -0.00652956 0 858100 -0.0065295669 -0.0065295669 3.4689835e-07 2.2720224e-06 3.0531386e-06 -4.284466e-06 -0.0065295669 0 858200 -0.0065295738 -0.0065295738 3.3894199e-07 2.2410714e-06 3.0120299e-06 -4.2362753e-06 -0.0065295738 0 858300 -0.0065295806 -0.0065295806 3.3120727e-07 2.2108706e-06 2.9719132e-06 -4.189162e-06 -0.0065295806 0 858400 -0.0065295874 -0.0065295874 3.2368732e-07 2.1813962e-06 2.9327573e-06 -4.1430915e-06 -0.0065295874 0 858500 -0.0065295941 -0.0065295941 3.163755e-07 2.1526255e-06 2.8945317e-06 -4.0980307e-06 -0.0065295941 0 858600 -0.0065296007 -0.0065296007 3.0926538e-07 2.1245363e-06 2.8572075e-06 -4.0539477e-06 -0.0065296007 0 858700 -0.0065296073 -0.0065296073 3.0235074e-07 2.0971074e-06 2.8207566e-06 -4.0108117e-06 -0.0065296073 0 858800 -0.0065296139 -0.0065296139 2.9562558e-07 2.0703184e-06 2.7851518e-06 -3.9685935e-06 -0.0065296139 0 858900 -0.0065296204 -0.0065296204 2.8908404e-07 2.0441495e-06 2.7503673e-06 -3.9272646e-06 -0.0065296204 0 859000 -0.0065296269 -0.0065296269 2.8272048e-07 2.0185817e-06 2.7163777e-06 -3.8867979e-06 -0.0065296269 0 859100 -0.0065296333 -0.0065296333 2.7652948e-07 1.9935967e-06 2.6831589e-06 -3.8471671e-06 -0.0065296333 0 859200 -0.0065296396 -0.0065296396 2.7050571e-07 1.9691767e-06 2.6506875e-06 -3.8083471e-06 -0.0065296396 0 859300 -0.006529646 -0.006529646 2.646441e-07 1.9453048e-06 2.618941e-06 -3.7703135e-06 -0.006529646 0 859400 -0.0065296522 -0.0065296522 2.5893969e-07 1.9219645e-06 2.5878976e-06 -3.733043e-06 -0.0065296522 0 859451 -0.0065296554 -0.0065296554 2.5614492e-07 1.9104887e-06 2.572633e-06 -3.7146869e-06 -0.0065296554 0 Loop time of 41.6437 on 1 procs for 9466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652851745962 -0.00652965535679 -0.00652965535679 Force two-norm initial, final = 5.54966e-05 7.89208e-06 Force max component initial, final = 5.24507e-05 1.7115e-06 Final line search alpha, max atom move = 0.5 8.55752e-07 Iterations, force evaluations = 9466 9467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.203 | 37.203 | 37.203 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96826 | 0.96826 | 0.96826 | 0.0 | 2.33 Output | 0.04383 | 0.04383 | 0.04383 | 0.0 | 0.11 Modify | 0.046867 | 0.046867 | 0.046867 | 0.0 | 0.11 Other | | 3.382 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859451 -0.0065268224 -0.0065268224 0.0041603288 -0.0017970485 5.7839153e-06 0.014272251 -0.0065268224 0 859500 -0.0065268387 -0.0065268387 6.8574493e-06 -0.00014492747 -3.8568034e-05 0.00020406785 -0.0065268387 0 859600 -0.0065268541 -0.0065268541 2.2061975e-06 9.0757365e-06 1.1008071e-05 -1.3465215e-05 -0.0065268541 0 859700 -0.006526869 -0.006526869 2.1517953e-06 8.9914163e-06 1.0586569e-05 -1.3122599e-05 -0.006526869 0 859800 -0.0065268835 -0.0065268835 2.098423e-06 8.732714e-06 1.0280929e-05 -1.2718374e-05 -0.0065268835 0 859900 -0.0065268975 -0.0065268975 2.0457329e-06 8.4833386e-06 9.9872073e-06 -1.2333347e-05 -0.0065268975 0 860000 -0.0065269111 -0.0065269111 1.9937958e-06 8.2432846e-06 9.7045369e-06 -1.1966434e-05 -0.0065269111 0 860100 -0.0065269244 -0.0065269244 1.9426715e-06 8.0121605e-06 9.4324456e-06 -1.1616592e-05 -0.0065269244 0 860200 -0.0065269373 -0.0065269373 1.8924107e-06 7.7895918e-06 9.1704846e-06 -1.1282844e-05 -0.0065269373 0 860300 -0.0065269499 -0.0065269499 1.8430552e-06 7.5752212e-06 8.918226e-06 -1.0964281e-05 -0.0065269499 0 860400 -0.0065269622 -0.0065269622 1.7946395e-06 7.3687076e-06 8.675262e-06 -1.0660051e-05 -0.0065269622 0 860500 -0.0065269741 -0.0065269741 1.7471908e-06 7.1697256e-06 8.4412036e-06 -1.0369357e-05 -0.0065269741 0 860600 -0.0065269858 -0.0065269858 1.7007305e-06 6.9779643e-06 8.2156795e-06 -1.0091452e-05 -0.0065269858 0 860700 -0.0065269972 -0.0065269972 1.6552744e-06 6.793127e-06 7.9983357e-06 -9.8256396e-06 -0.0065269972 0 860800 -0.0065270084 -0.0065270084 1.6108334e-06 6.6149302e-06 7.7888342e-06 -9.5712643e-06 -0.0065270084 0 860900 -0.0065270194 -0.0065270194 1.5674141e-06 6.4431032e-06 7.5868524e-06 -9.3277133e-06 -0.0065270194 0 861000 -0.0065270301 -0.0065270301 1.5250194e-06 6.2773873e-06 7.3920822e-06 -9.0944112e-06 -0.0065270301 0 861100 -0.0065270406 -0.0065270406 1.4836487e-06 6.1175351e-06 7.2042294e-06 -8.8708184e-06 -0.0065270406 0 861200 -0.0065270509 -0.0065270509 1.4432984e-06 5.9633104e-06 7.0230131e-06 -8.6564281e-06 -0.0065270509 0 861300 -0.006527061 -0.006527061 1.4039625e-06 5.8144871e-06 6.8481646e-06 -8.4507644e-06 -0.006527061 0 861400 -0.0065270709 -0.0065270709 1.3656323e-06 5.6708493e-06 6.6794276e-06 -8.2533799e-06 -0.0065270709 0 861500 -0.0065270807 -0.0065270807 1.3282976e-06 5.5321904e-06 6.5165566e-06 -8.0638541e-06 -0.0065270807 0 861600 -0.0065270902 -0.0065270902 1.2919462e-06 5.3983126e-06 6.3593173e-06 -7.8817914e-06 -0.0065270902 0 861700 -0.0065270997 -0.0065270997 1.2565644e-06 5.269027e-06 6.2074855e-06 -7.7068194e-06 -0.0065270997 0 861800 -0.0065271089 -0.0065271089 1.2221373e-06 5.1441526e-06 6.0608468e-06 -7.5385875e-06 -0.0065271089 0 861900 -0.0065271181 -0.0065271181 1.1886491e-06 5.0235164e-06 5.9191963e-06 -7.3767653e-06 -0.0065271181 0 862000 -0.0065271271 -0.0065271271 1.1560829e-06 4.9069525e-06 5.7823376e-06 -7.2210415e-06 -0.0065271271 0 862100 -0.0065271359 -0.0065271359 1.1244211e-06 4.7943024e-06 5.6500832e-06 -7.0711224e-06 -0.0065271359 0 862200 -0.0065271447 -0.0065271447 1.0936455e-06 4.6854141e-06 5.5222535e-06 -6.9267311e-06 -0.0065271447 0 862300 -0.0065271533 -0.0065271533 1.0637376e-06 4.5801424e-06 5.3986763e-06 -6.787606e-06 -0.0065271533 0 862400 -0.0065271618 -0.0065271618 1.0346783e-06 4.4783478e-06 5.2791873e-06 -6.6535002e-06 -0.0065271618 0 862500 -0.0065271702 -0.0065271702 1.0064484e-06 4.3798969e-06 5.1636287e-06 -6.5241804e-06 -0.0065271702 0 862600 -0.0065271784 -0.0065271784 9.7902852e-07 4.284662e-06 5.0518496e-06 -6.3994261e-06 -0.0065271784 0 862700 -0.0065271866 -0.0065271866 9.5239912e-07 4.1925206e-06 4.9437055e-06 -6.2790287e-06 -0.0065271866 0 862800 -0.0065271947 -0.0065271947 9.2654071e-07 4.1033552e-06 4.8390579e-06 -6.162791e-06 -0.0065271947 0 862900 -0.0065272027 -0.0065272027 9.0143382e-07 4.0170535e-06 4.737774e-06 -6.0505261e-06 -0.0065272027 0 863000 -0.0065272105 -0.0065272105 8.7705907e-07 3.9335076e-06 4.6397269e-06 -5.9420572e-06 -0.0065272105 0 863100 -0.0065272183 -0.0065272183 8.5339723e-07 3.8526141e-06 4.5447945e-06 -5.8372169e-06 -0.0065272183 0 863200 -0.006527226 -0.006527226 8.3042925e-07 3.7742739e-06 4.4528602e-06 -5.7358463e-06 -0.006527226 0 863300 -0.0065272336 -0.0065272336 8.0813633e-07 3.6983919e-06 4.3638118e-06 -5.6377948e-06 -0.0065272336 0 863400 -0.0065272412 -0.0065272412 7.864999e-07 3.6248771e-06 4.2775422e-06 -5.5429196e-06 -0.0065272412 0 863500 -0.0065272486 -0.0065272486 7.6550164e-07 3.553642e-06 4.1939482e-06 -5.4510853e-06 -0.0065272486 0 863600 -0.006527256 -0.006527256 7.4512357e-07 3.4846026e-06 4.1129312e-06 -5.3621631e-06 -0.006527256 0 863700 -0.0065272633 -0.0065272633 7.2534804e-07 3.4176786e-06 4.0343964e-06 -5.2760308e-06 -0.0065272633 0 863775 -0.0065272687 -0.0065272687 7.1109183e-07 3.369471e-06 3.9778251e-06 -5.2140206e-06 -0.0065272687 0 Loop time of 18.9905 on 1 procs for 4324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.006526822396 -0.0065272686784 -0.0065272686784 Force two-norm initial, final = 4.01918e-05 8.49437e-06 Force max component initial, final = 3.78216e-05 1.77705e-06 Final line search alpha, max atom move = 0.5 8.88525e-07 Iterations, force evaluations = 4324 4325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.154 | 17.154 | 17.154 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43629 | 0.43629 | 0.43629 | 0.0 | 2.30 Output | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Modify | 0.02504 | 0.02504 | 0.02504 | 0.0 | 0.13 Other | | 1.374 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863775 -0.0065251184 -0.0065251184 0.0031824455 -0.0014231293 3.7419666e-05 0.010933046 -0.0065251184 0 863800 -0.0065251271 -0.0065251271 9.3618607e-05 -0.00061022092 -0.00026905071 0.0011601274 -0.0065251271 0 863900 -0.0065251419 -0.0065251419 2.2136589e-06 8.7855267e-06 1.0504567e-05 -1.2649117e-05 -0.0065251419 0 864000 -0.0065251562 -0.0065251562 2.1562251e-06 9.1892902e-06 9.9421523e-06 -1.2662767e-05 -0.0065251562 0 864100 -0.0065251701 -0.0065251701 2.1016554e-06 8.9307632e-06 9.6598495e-06 -1.2285647e-05 -0.0065251701 0 864200 -0.0065251836 -0.0065251836 2.0479751e-06 8.6805636e-06 9.3892526e-06 -1.1925891e-05 -0.0065251836 0 864300 -0.0065251967 -0.0065251967 1.9952313e-06 8.4396371e-06 9.128719e-06 -1.1582662e-05 -0.0065251967 0 864400 -0.0065252095 -0.0065252095 1.9434634e-06 8.2075973e-06 8.8778202e-06 -1.1255027e-05 -0.0065252095 0 864500 -0.0065252219 -0.0065252219 1.8927033e-06 7.9840724e-06 8.636151e-06 -1.0942113e-05 -0.0065252219 0 864600 -0.0065252341 -0.0065252341 1.8429762e-06 7.7687077e-06 8.4033253e-06 -1.0643105e-05 -0.0065252341 0 864700 -0.006525246 -0.006525246 1.794301e-06 7.5611648e-06 8.1789744e-06 -1.0357236e-05 -0.006525246 0 864800 -0.0065252576 -0.0065252576 1.7466915e-06 7.3611206e-06 7.9627468e-06 -1.0083793e-05 -0.0065252576 0 864900 -0.006525269 -0.006525269 1.7001566e-06 7.1682666e-06 7.7543069e-06 -9.8221037e-06 -0.006525269 0 865000 -0.0065252801 -0.0065252801 1.6547009e-06 6.9823083e-06 7.5533344e-06 -9.5715399e-06 -0.0065252801 0 865100 -0.006525291 -0.006525291 1.6103254e-06 6.8029645e-06 7.3595235e-06 -9.3315119e-06 -0.006525291 0 865200 -0.0065253017 -0.0065253017 1.5670277e-06 6.6299666e-06 7.1725822e-06 -9.1014659e-06 -0.0065253017 0 865300 -0.0065253121 -0.0065253121 1.5248023e-06 6.4630577e-06 6.9922316e-06 -8.8808823e-06 -0.0065253121 0 865400 -0.0065253224 -0.0065253224 1.4836416e-06 6.3019926e-06 6.8182051e-06 -8.6692728e-06 -0.0065253224 0 865500 -0.0065253325 -0.0065253325 1.4435355e-06 6.1465367e-06 6.6502482e-06 -8.4661785e-06 -0.0065253325 0 865600 -0.0065253424 -0.0065253424 1.4044718e-06 5.9964659e-06 6.4881174e-06 -8.2711678e-06 -0.0065253424 0 865700 -0.0065253522 -0.0065253522 1.3664371e-06 5.8515658e-06 6.3315801e-06 -8.0838346e-06 -0.0065253522 0 865800 -0.0065253618 -0.0065253618 1.3294162e-06 5.7116315e-06 6.1804138e-06 -7.9037967e-06 -0.0065253618 0 865900 -0.0065253712 -0.0065253712 1.2933929e-06 5.5764668e-06 6.0344059e-06 -7.7306941e-06 -0.0065253712 0 866000 -0.0065253805 -0.0065253805 1.2583498e-06 5.4458841e-06 5.8933529e-06 -7.5641877e-06 -0.0065253805 0 866100 -0.0065253896 -0.0065253896 1.2242688e-06 5.319704e-06 5.7570601e-06 -7.4039576e-06 -0.0065253896 0 866200 -0.0065253986 -0.0065253986 1.1911312e-06 5.1977546e-06 5.6253414e-06 -7.2497023e-06 -0.0065253986 0 866300 -0.0065254075 -0.0065254075 1.1589175e-06 5.0798716e-06 5.4980184e-06 -7.1011373e-06 -0.0065254075 0 866400 -0.0065254162 -0.0065254162 1.1276081e-06 4.9658974e-06 5.3749205e-06 -6.9579937e-06 -0.0065254162 0 866500 -0.0065254249 -0.0065254249 1.0971826e-06 4.8556813e-06 5.2558846e-06 -6.820018e-06 -0.0065254249 0 866600 -0.0065254334 -0.0065254334 1.067621e-06 4.7490791e-06 5.1407542e-06 -6.6869704e-06 -0.0065254334 0 866700 -0.0065254418 -0.0065254418 1.0389026e-06 4.6459524e-06 5.0293796e-06 -6.5586241e-06 -0.0065254418 0 866772 -0.0065254477 -0.0065254477 1.0190133e-06 4.5747694e-06 4.9525046e-06 -6.4702342e-06 -0.0065254477 0 Loop time of 13.1355 on 1 procs for 2997 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652511841618 -0.00652544769728 -0.00652544769728 Force two-norm initial, final = 3.17332e-05 9.09947e-06 Force max component initial, final = 2.89812e-05 1.85528e-06 Final line search alpha, max atom move = 0.5 9.27642e-07 Iterations, force evaluations = 2997 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26926 | 0.26926 | 0.26926 | 0.0 | 2.05 Output | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Modify | 0.02365 | 0.02365 | 0.02365 | 0.0 | 0.18 Other | | 0.8589 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866772 -0.0065239796 -0.0065239796 0.0021855648 -0.00098370412 5.1309674e-05 0.0074890887 -0.0065239796 0 866800 -0.0065239858 -0.0065239858 4.3414838e-05 -0.00034223515 -0.00014108986 0.00061356952 -0.0065239858 0 866900 -0.0065239992 -0.0065239992 2.0565482e-06 8.4946785e-06 9.2636041e-06 -1.1588638e-05 -0.0065239992 0 867000 -0.0065240122 -0.0065240122 2.0021999e-06 8.635626e-06 8.8458942e-06 -1.147492e-05 -0.0065240122 0 867100 -0.0065240249 -0.0065240249 1.9499457e-06 8.4015215e-06 8.6046829e-06 -1.1156367e-05 -0.0065240249 0 867200 -0.0065240373 -0.0065240373 1.8987722e-06 8.1752117e-06 8.3729764e-06 -1.0851871e-05 -0.0065240373 0 867300 -0.0065240493 -0.0065240493 1.8486963e-06 7.9571284e-06 8.1497021e-06 -1.0560741e-05 -0.0065240493 0 867400 -0.0065240612 -0.0065240612 1.79973e-06 7.7469324e-06 7.9345079e-06 -1.028225e-05 -0.0065240612 0 867500 -0.0065240727 -0.0065240727 1.7518806e-06 7.5442983e-06 7.7270599e-06 -1.0015716e-05 -0.0065240727 0 867600 -0.0065240841 -0.0065240841 1.7051512e-06 7.3489152e-06 7.5270393e-06 -9.760501e-06 -0.0065240841 0 867700 -0.0065240951 -0.0065240951 1.6595411e-06 7.1604864e-06 7.3341417e-06 -9.5160047e-06 -0.0065240951 0 867800 -0.006524106 -0.006524106 1.6150467e-06 6.9787285e-06 7.1480767e-06 -9.2816652e-06 -0.006524106 0 867900 -0.0065241167 -0.0065241167 1.5716611e-06 6.8033709e-06 6.9685666e-06 -9.0569541e-06 -0.0065241167 0 868000 -0.0065241271 -0.0065241271 1.5293753e-06 6.6341549e-06 6.7953463e-06 -8.8413754e-06 -0.0065241271 0 868100 -0.0065241374 -0.0065241374 1.4881778e-06 6.4708333e-06 6.6281625e-06 -8.6344624e-06 -0.0065241374 0 868200 -0.0065241475 -0.0065241475 1.4480555e-06 6.3131701e-06 6.466773e-06 -8.4357766e-06 -0.0065241475 0 868300 -0.0065241574 -0.0065241574 1.4089935e-06 6.1609393e-06 6.3109463e-06 -8.2449052e-06 -0.0065241574 0 868400 -0.0065241672 -0.0065241672 1.3709756e-06 6.0139252e-06 6.1604613e-06 -8.0614597e-06 -0.0065241672 0 868500 -0.0065241768 -0.0065241768 1.3339845e-06 5.8719212e-06 6.0151062e-06 -7.885074e-06 -0.0065241768 0 868600 -0.0065241862 -0.0065241862 1.2980018e-06 5.7347299e-06 5.8746788e-06 -7.7154033e-06 -0.0065241862 0 868700 -0.0065241955 -0.0065241955 1.2630084e-06 5.6021623e-06 5.7389854e-06 -7.5521224e-06 -0.0065241955 0 868775 -0.0065242023 -0.0065242023 1.2377386e-06 5.5069325e-06 5.6415109e-06 -7.4352274e-06 -0.0065242023 0 Loop time of 8.8267 on 1 procs for 2003 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065239796487 -0.00652420234577 -0.00652420234577 Force two-norm initial, final = 2.32138e-05 9.56085e-06 Force max component initial, final = 1.98565e-05 1.93237e-06 Final line search alpha, max atom move = 0.5 9.66185e-07 Iterations, force evaluations = 2003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0072 | 8.0072 | 8.0072 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17075 | 0.17075 | 0.17075 | 0.0 | 1.93 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0.022565 | 0.022565 | 0.022565 | 0.0 | 0.26 Other | | 0.6255 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868775 -0.0065233007 -0.0065233007 0.0013461345 -0.00020870144 0.0001601669 0.0040869381 -0.0065233007 0 868800 -0.0065233043 -0.0065233043 4.0354449e-05 -0.00018808445 -0.00010254336 0.00041169116 -0.0065233043 0 868900 -0.0065233161 -0.0065233161 1.8026065e-06 7.625504e-06 7.8405412e-06 -1.0058226e-05 -0.0065233161 0 869000 -0.0065233276 -0.0065233276 1.7539948e-06 7.6116264e-06 7.5906947e-06 -9.9403368e-06 -0.0065233276 0 869100 -0.0065233389 -0.0065233389 1.7071679e-06 7.4159636e-06 7.3949962e-06 -9.689456e-06 -0.0065233389 0 869200 -0.00652335 -0.00652335 1.6614801e-06 7.2269129e-06 7.2065303e-06 -9.449003e-06 -0.00652335 0 869300 -0.0065233608 -0.0065233608 1.6169249e-06 7.0445387e-06 7.0247207e-06 -9.2184848e-06 -0.0065233608 0 869400 -0.0065233714 -0.0065233714 1.5734936e-06 6.8685711e-06 6.8492968e-06 -8.9973871e-06 -0.0065233714 0 869500 -0.0065233819 -0.0065233819 1.5311753e-06 6.6987515e-06 6.680001e-06 -8.7852265e-06 -0.0065233819 0 869600 -0.0065233921 -0.0065233921 1.489957e-06 6.5348327e-06 6.5165869e-06 -8.5815487e-06 -0.0065233921 0 869700 -0.0065234022 -0.0065234022 1.4498239e-06 6.3765786e-06 6.3588191e-06 -8.385926e-06 -0.0065234022 0 869800 -0.0065234121 -0.0065234121 1.4107599e-06 6.2237632e-06 6.2064726e-06 -8.1979562e-06 -0.0065234121 0 869870 -0.0065234188 -0.0065234188 1.38442e-06 6.1213785e-06 6.1044016e-06 -8.0725201e-06 -0.0065234188 0 Loop time of 4.81159 on 1 procs for 1095 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652330070328 -0.00652341882812 -0.00652341882812 Force two-norm initial, final = 1.5433e-05 9.85726e-06 Force max component initial, final = 1.08378e-05 2.09288e-06 Final line search alpha, max atom move = 0.5 1.04644e-06 Iterations, force evaluations = 1095 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3744 | 4.3744 | 4.3744 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076639 | 0.076639 | 0.076639 | 0.0 | 1.59 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.359 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869870 -0.006523321 -0.006523321 0.00014770741 -6.9628722e-05 2.641513e-05 0.00048633582 -0.006523321 0 869900 -0.006523324 -0.006523324 3.5459039e-06 -1.6142324e-05 2.8541049e-07 2.6494625e-05 -0.006523324 0 870000 -0.0065233339 -0.0065233339 1.4125162e-06 6.2056949e-06 6.2099801e-06 -8.1781264e-06 -0.0065233339 0 870013 -0.0065233351 -0.0065233351 1.4078612e-06 6.2028984e-06 6.1843574e-06 -8.1636721e-06 -0.0065233351 0 Loop time of 0.634991 on 1 procs for 143 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652332102131 -0.0065233351073 -0.0065233351073 Force two-norm initial, final = 1.01028e-05 9.89777e-06 Force max component initial, final = 2.19089e-06 2.12087e-06 Final line search alpha, max atom move = 0.5 1.06044e-06 Iterations, force evaluations = 143 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56689 | 0.56689 | 0.56689 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 2.99 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Other | | 0.04892 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870013 -0.0065239171 -0.0065239171 -0.00087085436 5.308165e-05 0.00030674869 -0.0029723934 -0.0065239171 0 870100 -0.0065239246 -0.0065239246 8.7852895e-07 4.7039039e-06 6.1712566e-06 -8.2395736e-06 -0.0065239246 0 870200 -0.0065239326 -0.0065239326 8.6724711e-07 4.2401232e-06 4.2826132e-06 -5.9209951e-06 -0.0065239326 0 870300 -0.0065239406 -0.0065239406 8.4492128e-07 4.1598203e-06 4.1977163e-06 -5.8227728e-06 -0.0065239406 0 870400 -0.0065239485 -0.0065239485 8.2323757e-07 4.0804885e-06 4.117653e-06 -5.7284288e-06 -0.0065239485 0 870500 -0.0065239563 -0.0065239563 8.0218054e-07 4.0035421e-06 4.0400079e-06 -5.6370083e-06 -0.0065239563 0 870600 -0.0065239641 -0.0065239641 7.8173214e-07 3.9288994e-06 3.9646882e-06 -5.5483912e-06 -0.0065239641 0 870700 -0.0065239717 -0.0065239717 7.6187467e-07 3.8564774e-06 3.8916099e-06 -5.4624632e-06 -0.0065239717 0 870800 -0.0065239793 -0.0065239793 7.4259087e-07 3.7861961e-06 3.8206923e-06 -5.3791159e-06 -0.0065239793 0 870900 -0.0065239868 -0.0065239868 7.2386384e-07 3.7179791e-06 3.7518582e-06 -5.2982458e-06 -0.0065239868 0 871000 -0.0065239943 -0.0065239943 7.0567714e-07 3.6517526e-06 3.6850332e-06 -5.2197545e-06 -0.0065239943 0 871100 -0.0065240016 -0.0065240016 6.8801467e-07 3.5874462e-06 3.6201461e-06 -5.1435482e-06 -0.0065240016 0 871200 -0.006524009 -0.006524009 6.7086081e-07 3.5249919e-06 3.5571282e-06 -5.0695376e-06 -0.006524009 0 871300 -0.0065240162 -0.0065240162 6.542003e-07 3.4643245e-06 3.4959139e-06 -4.9976375e-06 -0.0065240162 0 871400 -0.0065240234 -0.0065240234 6.3801829e-07 3.4053816e-06 3.43644e-06 -4.9277667e-06 -0.0065240234 0 871500 -0.0065240305 -0.0065240305 6.2230034e-07 3.3481029e-06 3.3786456e-06 -4.8598476e-06 -0.0065240305 0 871600 -0.0065240376 -0.0065240376 6.0703239e-07 3.2924308e-06 3.3224726e-06 -4.7938062e-06 -0.0065240376 0 871700 -0.0065240446 -0.0065240446 5.9220081e-07 3.2383095e-06 3.2678649e-06 -4.729572e-06 -0.0065240446 0 871800 -0.0065240515 -0.0065240515 5.777923e-07 3.1856859e-06 3.2147686e-06 -4.6670776e-06 -0.0065240515 0 871900 -0.0065240584 -0.0065240584 5.6379396e-07 3.1345085e-06 3.1631318e-06 -4.6062584e-06 -0.0065240584 0 872000 -0.0065240652 -0.0065240652 5.5019329e-07 3.0847281e-06 3.1129048e-06 -4.547053e-06 -0.0065240652 0 872100 -0.006524072 -0.006524072 5.3697812e-07 3.0362972e-06 3.0640397e-06 -4.4894025e-06 -0.006524072 0 872200 -0.0065240788 -0.0065240788 5.2413664e-07 2.9891702e-06 3.0164904e-06 -4.4332507e-06 -0.0065240788 0 872300 -0.0065240854 -0.0065240854 5.1165742e-07 2.9433033e-06 2.9702127e-06 -4.3785437e-06 -0.0065240854 0 872400 -0.0065240921 -0.0065240921 4.9952934e-07 2.8986541e-06 2.9251639e-06 -4.32523e-06 -0.0065240921 0 872500 -0.0065240986 -0.0065240986 4.8774164e-07 2.8551821e-06 2.8813031e-06 -4.2732603e-06 -0.0065240986 0 872600 -0.0065241052 -0.0065241052 4.7628386e-07 2.8128483e-06 2.8385908e-06 -4.2225875e-06 -0.0065241052 0 872700 -0.0065241117 -0.0065241117 4.6514589e-07 2.7716149e-06 2.7969891e-06 -4.1731664e-06 -0.0065241117 0 872800 -0.0065241181 -0.0065241181 4.5431789e-07 2.7314459e-06 2.7564614e-06 -4.1249536e-06 -0.0065241181 0 872900 -0.0065241245 -0.0065241245 4.4379038e-07 2.6923064e-06 2.7169725e-06 -4.0779077e-06 -0.0065241245 0 873000 -0.0065241308 -0.0065241308 4.3355414e-07 2.6541628e-06 2.6784886e-06 -4.031989e-06 -0.0065241308 0 873100 -0.0065241371 -0.0065241371 4.2360023e-07 2.6169828e-06 2.6409771e-06 -3.9871593e-06 -0.0065241371 0 873200 -0.0065241434 -0.0065241434 4.1392e-07 2.5807353e-06 2.6044066e-06 -3.943382e-06 -0.0065241434 0 873300 -0.0065241496 -0.0065241496 4.0450508e-07 2.5453904e-06 2.5687469e-06 -3.900622e-06 -0.0065241496 0 873400 -0.0065241558 -0.0065241558 3.9534735e-07 2.5109192e-06 2.5339687e-06 -3.8588459e-06 -0.0065241558 0 873500 -0.0065241619 -0.0065241619 3.8643895e-07 2.4772939e-06 2.5000441e-06 -3.8180211e-06 -0.0065241619 0 873600 -0.006524168 -0.006524168 3.777723e-07 2.4444876e-06 2.466946e-06 -3.7781167e-06 -0.006524168 0 873700 -0.006524174 -0.006524174 3.6933998e-07 2.4124747e-06 2.4346483e-06 -3.739103e-06 -0.006524174 0 873800 -0.00652418 -0.00652418 3.6113492e-07 2.3812301e-06 2.403126e-06 -3.7009513e-06 -0.00652418 0 873900 -0.006524186 -0.006524186 3.5315019e-07 2.3507299e-06 2.3723548e-06 -3.6636341e-06 -0.006524186 0 874000 -0.0065241919 -0.0065241919 3.4537909e-07 2.320951e-06 2.3423113e-06 -3.6271251e-06 -0.0065241919 0 874100 -0.0065241978 -0.0065241978 3.3781516e-07 2.2918711e-06 2.3129732e-06 -3.5913987e-06 -0.0065241978 0 874200 -0.0065242037 -0.0065242037 3.3045215e-07 2.2634686e-06 2.2843186e-06 -3.5564307e-06 -0.0065242037 0 874300 -0.0065242095 -0.0065242095 3.2328398e-07 2.2357228e-06 2.2563266e-06 -3.5221975e-06 -0.0065242095 0 874400 -0.0065242153 -0.0065242153 3.1630479e-07 2.2086138e-06 2.2289772e-06 -3.4886766e-06 -0.0065242153 0 874500 -0.006524221 -0.006524221 3.0950891e-07 2.1821222e-06 2.2022506e-06 -3.4558461e-06 -0.006524221 0 874600 -0.0065242268 -0.0065242268 3.0289083e-07 2.1562294e-06 2.1761283e-06 -3.4236852e-06 -0.0065242268 0 874700 -0.0065242324 -0.0065242324 2.9644523e-07 2.1309174e-06 2.150592e-06 -3.3921738e-06 -0.0065242324 0 874800 -0.0065242381 -0.0065242381 2.9016696e-07 2.106169e-06 2.1256243e-06 -3.3612924e-06 -0.0065242381 0 874900 -0.0065242437 -0.0065242437 2.8405104e-07 2.0819672e-06 2.1012082e-06 -3.3310223e-06 -0.0065242437 0 875000 -0.0065242493 -0.0065242493 2.7809265e-07 2.0582961e-06 2.0773275e-06 -3.3013457e-06 -0.0065242493 0 875100 -0.0065242548 -0.0065242548 2.7228711e-07 2.03514e-06 2.0539664e-06 -3.272245e-06 -0.0065242548 0 875200 -0.0065242603 -0.0065242603 2.6662991e-07 2.0124838e-06 2.0311097e-06 -3.2437037e-06 -0.0065242603 0 875300 -0.0065242658 -0.0065242658 2.6111667e-07 1.990313e-06 2.0087427e-06 -3.2157057e-06 -0.0065242658 0 875400 -0.0065242713 -0.0065242713 2.5574315e-07 1.9686135e-06 1.9868513e-06 -3.1882353e-06 -0.0065242713 0 875500 -0.0065242767 -0.0065242767 2.5050527e-07 1.9473717e-06 1.9654217e-06 -3.1612776e-06 -0.0065242767 0 875600 -0.0065242821 -0.0065242821 2.4539905e-07 1.9265746e-06 1.9444407e-06 -3.1348182e-06 -0.0065242821 0 875700 -0.0065242875 -0.0065242875 2.4042064e-07 1.9062095e-06 1.9238956e-06 -3.1088431e-06 -0.0065242875 0 875800 -0.0065242928 -0.0065242928 2.3556635e-07 1.8862641e-06 1.9037739e-06 -3.083339e-06 -0.0065242928 0 875900 -0.0065242981 -0.0065242981 2.3083255e-07 1.8667266e-06 1.8840638e-06 -3.0582927e-06 -0.0065242981 0 876000 -0.0065243034 -0.0065243034 2.2621579e-07 1.8475855e-06 1.8647536e-06 -3.0336918e-06 -0.0065243034 0 876100 -0.0065243086 -0.0065243086 2.2171265e-07 1.8288298e-06 1.8458323e-06 -3.0095241e-06 -0.0065243086 0 876200 -0.0065243138 -0.0065243138 2.1731991e-07 1.8104489e-06 1.8272889e-06 -2.9857781e-06 -0.0065243138 0 876300 -0.006524319 -0.006524319 2.1303438e-07 1.7924322e-06 1.8091132e-06 -2.9624423e-06 -0.006524319 0 876400 -0.0065243242 -0.0065243242 2.08853e-07 1.7747699e-06 1.791295e-06 -2.9395059e-06 -0.0065243242 0 876500 -0.0065243293 -0.0065243293 2.0477282e-07 1.7574523e-06 1.7738245e-06 -2.9169584e-06 -0.0065243293 0 876600 -0.0065243344 -0.0065243344 2.0079096e-07 1.74047e-06 1.7566923e-06 -2.8947895e-06 -0.0065243344 0 876700 -0.0065243395 -0.0065243395 1.9690462e-07 1.7238139e-06 1.7398893e-06 -2.8729894e-06 -0.0065243395 0 876800 -0.0065243445 -0.0065243445 1.9311113e-07 1.7074754e-06 1.7234066e-06 -2.8515486e-06 -0.0065243445 0 876900 -0.0065243496 -0.0065243496 1.8940788e-07 1.6914458e-06 1.7072357e-06 -2.8304578e-06 -0.0065243496 0 877000 -0.0065243546 -0.0065243546 1.8579232e-07 1.6757171e-06 1.6913682e-06 -2.8097083e-06 -0.0065243546 0 877100 -0.0065243595 -0.0065243595 1.8226203e-07 1.6602812e-06 1.6757962e-06 -2.7892912e-06 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-2.3248918e-06 -0.0065244894 0 880000 -0.0065244938 -0.0065244938 1.082724e-07 1.3118628e-06 1.3243078e-06 -2.3113534e-06 -0.0065244938 0 880013 -0.0065244943 -0.0065244943 1.0803519e-07 1.3106386e-06 1.3230727e-06 -2.3096057e-06 -0.0065244943 0 Loop time of 43.8653 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652391712177 -0.00652449427984 -0.00652449432306 Force two-norm initial, final = 1.20149e-05 6.5738e-06 Force max component initial, final = 7.88305e-06 1.29458e-06 Final line search alpha, max atom move = 1 1.29458e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.422 | 39.422 | 39.422 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0283 | 1.0283 | 1.0283 | 0.0 | 2.34 Output | 0.044129 | 0.044129 | 0.044129 | 0.0 | 0.10 Modify | 0.031254 | 0.031254 | 0.031254 | 0.0 | 0.07 Other | | 3.34 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880013 -0.0065256321 -0.0065256321 -0.0017306884 0.00071540946 -2.0439156e-05 -0.0058870354 -0.0065256321 0 880100 -0.0065256374 -0.0065256374 -1.1841099e-06 2.8291849e-06 -1.7558144e-06 -4.6257001e-06 -0.0065256374 0 880200 -0.0065256417 -0.0065256417 -1.1222084e-06 -1.5832945e-06 -1.6730772e-06 -1.1025354e-07 -0.0065256417 0 880300 -0.006525646 -0.006525646 -1.0842324e-06 -1.5166247e-06 -1.5901713e-06 -1.4590123e-07 -0.006525646 0 880400 -0.0065256502 -0.0065256502 -1.0477185e-06 -1.445465e-06 -1.5152544e-06 -1.8243619e-07 -0.0065256502 0 880500 -0.0065256543 -0.0065256543 -1.0125968e-06 -1.3767737e-06 -1.4429676e-06 -2.1804924e-07 -0.0065256543 0 880600 -0.0065256584 -0.0065256584 -9.7880716e-07 -1.3104805e-06 -1.3732023e-06 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-1.1390839e-06 -0.0065259202 0 888900 -0.0065259229 -0.0065259229 -9.0146078e-08 4.2026419e-07 4.4806163e-07 -1.1387641e-06 -0.0065259229 0 889000 -0.0065259256 -0.0065259256 -8.7991933e-08 4.2322209e-07 4.5116252e-07 -1.1383604e-06 -0.0065259256 0 889100 -0.0065259283 -0.0065259283 -8.589776e-08 4.2605301e-07 4.5412972e-07 -1.137876e-06 -0.0065259283 0 889200 -0.0065259309 -0.0065259309 -8.3861712e-08 4.287611e-07 4.5696757e-07 -1.1373138e-06 -0.0065259309 0 889300 -0.0065259336 -0.0065259336 -8.1881979e-08 4.3135035e-07 4.596803e-07 -1.1366766e-06 -0.0065259336 0 889400 -0.0065259363 -0.0065259363 -7.9956814e-08 4.3382466e-07 4.6227202e-07 -1.1359671e-06 -0.0065259363 0 889500 -0.0065259389 -0.0065259389 -7.8084541e-08 4.3618778e-07 4.6474666e-07 -1.1351881e-06 -0.0065259389 0 889600 -0.0065259416 -0.0065259416 -7.6263515e-08 4.3844333e-07 4.6710806e-07 -1.1343419e-06 -0.0065259416 0 889700 -0.0065259442 -0.0065259442 -7.4492174e-08 4.4059483e-07 4.693599e-07 -1.1334313e-06 -0.0065259442 0 889800 -0.0065259468 -0.0065259468 -7.276899e-08 4.4264565e-07 4.7150576e-07 -1.1324584e-06 -0.0065259468 0 889900 -0.0065259495 -0.0065259495 -7.1092494e-08 4.4459909e-07 4.7354909e-07 -1.1314257e-06 -0.0065259495 0 890000 -0.0065259521 -0.0065259521 -6.9461266e-08 4.464583e-07 4.7549323e-07 -1.1303353e-06 -0.0065259521 0 890013 -0.0065259524 -0.0065259524 -6.925246e-08 4.4669324e-07 4.7573885e-07 -1.1301895e-06 -0.0065259524 0 Loop time of 43.7668 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652563214967 -0.00652595239438 -0.00652595242049 Force two-norm initial, final = 1.70673e-05 5.10956e-06 Force max component initial, final = 1.56126e-05 9.49393e-07 Final line search alpha, max atom move = 1 9.49393e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.304 | 39.304 | 39.304 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1372 | 1.1372 | 1.1372 | 0.0 | 2.60 Output | 0.0033817 | 0.0033817 | 0.0033817 | 0.0 | 0.01 Modify | 0.031148 | 0.031148 | 0.031148 | 0.0 | 0.07 Other | | 3.291 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890013 -0.0065276077 -0.0065276077 -0.0025295996 0.0010425626 -1.8444246e-05 -0.0086129173 -0.0065276077 0 890100 -0.0065276144 -0.0065276144 -2.067022e-06 3.2309012e-06 -3.7996288e-06 -5.6323384e-06 -0.0065276144 0 890200 -0.0065276184 -0.0065276184 -1.9720313e-06 -3.308839e-06 -3.7409917e-06 1.1337369e-06 -0.0065276184 0 890300 -0.0065276223 -0.0065276223 -1.9107656e-06 -3.2161795e-06 -3.617131e-06 1.1010137e-06 -0.0065276223 0 890400 -0.0065276261 -0.0065276261 -1.8517803e-06 -3.1162227e-06 -3.5045424e-06 1.0654243e-06 -0.0065276261 0 890500 -0.0065276298 -0.0065276298 -1.7949671e-06 -3.0193082e-06 -3.3954175e-06 1.0298245e-06 -0.0065276298 0 890600 -0.0065276334 -0.0065276334 -1.7402324e-06 -2.9253637e-06 -3.2896232e-06 9.9428974e-07 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-4.369423e-08 -4.0391866e-08 -4.8731567e-07 -0.0065278286 0 899800 -0.0065278303 -0.0065278303 -1.868996e-07 -3.7043847e-08 -3.2903657e-08 -4.9075129e-07 -0.0065278303 0 899900 -0.0065278319 -0.0065278319 -1.8341654e-07 -3.0565548e-08 -2.5609772e-08 -4.9407429e-07 -0.0065278319 0 900000 -0.0065278336 -0.0065278336 -1.8001573e-07 -2.4254613e-08 -1.8504836e-08 -4.9728775e-07 -0.0065278336 0 900013 -0.0065278338 -0.0065278338 -1.7957955e-07 -2.3446242e-08 -1.759481e-08 -4.9769761e-07 -0.0065278338 0 Loop time of 43.723 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065276076877 -0.00652783377882 -0.00652783379535 Force two-norm initial, final = 2.38997e-05 4.06533e-06 Force max component initial, final = 2.28386e-05 7.65892e-07 Final line search alpha, max atom move = 1 7.65892e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.398 | 39.398 | 39.398 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0263 | 1.0263 | 1.0263 | 0.0 | 2.35 Output | 0.023578 | 0.023578 | 0.023578 | 0.0 | 0.05 Modify | 0.067955 | 0.067955 | 0.067955 | 0.0 | 0.16 Other | | 3.207 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900013 -0.0065299798 -0.0065299798 -0.003279332 0.0013046543 -4.9878422e-06 -0.011137663 -0.0065299798 0 900100 -0.0065299895 -0.0065299895 -2.8472342e-06 4.1604597e-06 -5.2451868e-06 -7.4569754e-06 -0.0065299895 0 900200 -0.0065299943 -0.0065299943 -2.7241203e-06 -4.293922e-06 -5.3590355e-06 1.4805966e-06 -0.0065299943 0 900300 -0.006529999 -0.006529999 -2.6428166e-06 -4.1915969e-06 -5.2059425e-06 1.4690897e-06 -0.006529999 0 900400 -0.0065300035 -0.0065300035 -2.5645036e-06 -4.0791852e-06 -5.0665722e-06 1.4522468e-06 -0.0065300035 0 900500 -0.0065300078 -0.0065300078 -2.4890391e-06 -3.9699471e-06 -4.9311598e-06 1.4339897e-06 -0.0065300078 0 900600 -0.0065300119 -0.0065300119 -2.4162999e-06 -3.8638189e-06 -4.79956e-06 1.4144793e-06 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-0.0065301771 -0.0065301771 -3.0178587e-07 -3.745289e-07 -4.5561361e-07 -7.5215107e-08 -0.0065301771 0 909900 -0.0065301783 -0.0065301783 -2.9665913e-07 -3.652421e-07 -4.4404656e-07 -8.0688741e-08 -0.0065301783 0 910000 -0.0065301794 -0.0065301794 -2.9164678e-07 -3.5616489e-07 -4.3274127e-07 -8.6034161e-08 -0.0065301794 0 910013 -0.0065301795 -0.0065301795 -2.910034e-07 -3.5499996e-07 -4.3129044e-07 -8.6719801e-08 -0.0065301795 0 Loop time of 43.6122 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652997983796 -0.00653017948861 -0.0065301794996 Force two-norm initial, final = 3.0584e-05 3.3154e-06 Force max component initial, final = 2.95273e-05 6.13756e-07 Final line search alpha, max atom move = 1 6.13756e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.483 | 39.483 | 39.483 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76668 | 0.76668 | 0.76668 | 0.0 | 1.76 Output | 0.0033376 | 0.0033376 | 0.0033376 | 0.0 | 0.01 Modify | 0.07201 | 0.07201 | 0.07201 | 0.0 | 0.17 Other | | 3.287 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910013 -0.0065327921 -0.0065327921 -0.0039777389 0.0014912897 2.6070016e-05 -0.013450576 -0.0065327921 0 910100 -0.0065328056 -0.0065328056 -3.576994e-06 5.3388735e-06 -6.3387798e-06 -9.7310758e-06 -0.0065328056 0 910200 -0.0065328121 -0.0065328121 -3.429465e-06 -4.760369e-06 -6.8062933e-06 1.2782672e-06 -0.0065328121 0 910300 -0.0065328183 -0.0065328183 -3.3300814e-06 -4.6589816e-06 -6.6300199e-06 1.2987573e-06 -0.0065328183 0 910400 -0.0065328242 -0.0065328242 -3.2343262e-06 -4.5450455e-06 -6.4691263e-06 1.3111931e-06 -0.0065328242 0 910500 -0.0065328299 -0.0065328299 -3.1420266e-06 -4.4341481e-06 -6.3124986e-06 1.3205669e-06 -0.0065328299 0 910600 -0.0065328354 -0.0065328354 -3.0530329e-06 -4.3262388e-06 -6.159987e-06 1.327127e-06 -0.0065328354 0 910700 -0.0065328407 -0.0065328407 -2.967203e-06 -4.221232e-06 -6.0114799e-06 1.3311029e-06 -0.0065328407 0 910800 -0.0065328457 -0.0065328457 -2.8844019e-06 -4.1190448e-06 -5.866869e-06 1.332708e-06 -0.0065328457 0 910900 -0.0065328506 -0.0065328506 -2.8045014e-06 -4.0195967e-06 -5.7260489e-06 1.3321412e-06 -0.0065328506 0 911000 -0.0065328552 -0.0065328552 -2.7273796e-06 -3.9228095e-06 -5.5889172e-06 1.3295878e-06 -0.0065328552 0 911100 -0.0065328597 -0.0065328597 -2.6529206e-06 -3.8286077e-06 -5.4553739e-06 1.32522e-06 -0.0065328597 0 911200 -0.006532864 -0.006532864 -2.581014e-06 -3.7369179e-06 -5.3253222e-06 1.3191982e-06 -0.006532864 0 911300 -0.0065328682 -0.0065328682 -2.511555e-06 -3.647669e-06 -5.1986676e-06 1.3116716e-06 -0.0065328682 0 911400 -0.0065328722 -0.0065328722 -2.4444437e-06 -3.5607919e-06 -5.0753182e-06 1.3027789e-06 -0.0065328722 0 911500 -0.006532876 -0.006532876 -2.3795851e-06 -3.4762196e-06 -4.9551846e-06 1.292649e-06 -0.006532876 0 911600 -0.0065328797 -0.0065328797 -2.3168885e-06 -3.3938873e-06 -4.8381799e-06 1.2814017e-06 -0.0065328797 0 911700 -0.0065328833 -0.0065328833 -2.2562676e-06 -3.3137318e-06 -4.7242193e-06 1.2691483e-06 -0.0065328833 0 911800 -0.0065328868 -0.0065328868 -2.1976402e-06 -3.235692e-06 -4.6132207e-06 1.255992e-06 -0.0065328868 0 911900 -0.0065328901 -0.0065328901 -2.1409278e-06 -3.1597084e-06 -4.5051037e-06 1.2420285e-06 -0.0065328901 0 912000 -0.0065328934 -0.0065328934 -2.0860557e-06 -3.0857234e-06 -4.3997904e-06 1.2273469e-06 -0.0065328934 0 912100 -0.0065328965 -0.0065328965 -2.0329523e-06 -3.0136811e-06 -4.297205e-06 1.2120292e-06 -0.0065328965 0 912200 -0.0065328996 -0.0065328996 -1.9815496e-06 -2.9435271e-06 -4.1972736e-06 1.196152e-06 -0.0065328996 0 912300 -0.0065329025 -0.0065329025 -1.9317825e-06 -2.8752086e-06 -4.0999245e-06 1.1797857e-06 -0.0065329025 0 912400 -0.0065329054 -0.0065329054 -1.8835888e-06 -2.8086745e-06 -4.0050876e-06 1.1629956e-06 -0.0065329054 0 912500 -0.0065329081 -0.0065329081 -1.8369092e-06 -2.743875e-06 -3.9126949e-06 1.1458422e-06 -0.0065329081 0 912600 -0.0065329108 -0.0065329108 -1.791687e-06 -2.6807618e-06 -3.8226804e-06 1.1283812e-06 -0.0065329108 0 912700 -0.0065329134 -0.0065329134 -1.7478678e-06 -2.6192879e-06 -3.7349796e-06 1.1106641e-06 -0.0065329134 0 912800 -0.0065329159 -0.0065329159 -1.7053998e-06 -2.5594079e-06 -3.6495299e-06 1.0927382e-06 -0.0065329159 0 912900 -0.0065329184 -0.0065329184 -1.6642334e-06 -2.5010775e-06 -3.5662703e-06 1.0746475e-06 -0.0065329184 0 913000 -0.0065329208 -0.0065329208 -1.624321e-06 -2.4442536e-06 -3.4851415e-06 1.056432e-06 -0.0065329208 0 913100 -0.0065329231 -0.0065329231 -1.5856172e-06 -2.3888946e-06 -3.4060858e-06 1.0381287e-06 -0.0065329231 0 913200 -0.0065329254 -0.0065329254 -1.5480785e-06 -2.3349599e-06 -3.3290472e-06 1.0197716e-06 -0.0065329254 0 913300 -0.0065329276 -0.0065329276 -1.511663e-06 -2.2824101e-06 -3.253971e-06 1.0013919e-06 -0.0065329276 0 913400 -0.0065329297 -0.0065329297 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-1.8251799e-06 -2.6001441e-06 8.2153224e-07 -0.0065329469 0 914400 -0.0065329486 -0.0065329486 -1.174897e-06 -1.7855638e-06 -2.5434492e-06 8.0432194e-07 -0.0065329486 0 914500 -0.0065329503 -0.0065329503 -1.149268e-06 -1.746939e-06 -2.4881669e-06 7.8730187e-07 -0.0065329503 0 914600 -0.0065329519 -0.0065329519 -1.1243524e-06 -1.7092784e-06 -2.4342591e-06 7.7048027e-07 -0.0065329519 0 914700 -0.0065329535 -0.0065329535 -1.1001267e-06 -1.6725557e-06 -2.3816888e-06 7.5386434e-07 -0.0065329535 0 914800 -0.0065329551 -0.0065329551 -1.0765683e-06 -1.6367453e-06 -2.33042e-06 7.3746038e-07 -0.0065329551 0 914900 -0.0065329566 -0.0065329566 -1.0536554e-06 -1.6018224e-06 -2.2804176e-06 7.212738e-07 -0.0065329566 0 915000 -0.0065329581 -0.0065329581 -1.0313671e-06 -1.5677629e-06 -2.2316477e-06 7.0530922e-07 -0.0065329581 0 915100 -0.0065329596 -0.0065329596 -1.0096833e-06 -1.5345433e-06 -2.184077e-06 6.8957054e-07 -0.0065329596 0 915200 -0.0065329611 -0.0065329611 -9.8858449e-07 -1.5021409e-06 -2.1376735e-06 6.7406098e-07 -0.0065329611 0 915300 -0.0065329625 -0.0065329625 -9.6805207e-07 -1.4705336e-06 -2.0924058e-06 6.5878312e-07 -0.0065329625 0 915400 -0.0065329639 -0.0065329639 -9.4806803e-07 -1.4396997e-06 -2.0482434e-06 6.4373898e-07 -0.0065329639 0 915500 -0.0065329653 -0.0065329653 -9.2861502e-07 -1.4096184e-06 -2.0051567e-06 6.2893008e-07 -0.0065329653 0 915600 -0.0065329667 -0.0065329667 -9.0967637e-07 -1.3802694e-06 -1.9631171e-06 6.1435737e-07 -0.0065329667 0 915700 -0.006532968 -0.006532968 -8.9123596e-07 -1.351633e-06 -1.9220963e-06 6.0002145e-07 -0.006532968 0 915800 -0.0065329693 -0.0065329693 -8.7327827e-07 -1.3236899e-06 -1.8820674e-06 5.8592246e-07 -0.0065329693 0 915900 -0.0065329706 -0.0065329706 -8.5578836e-07 -1.2964216e-06 -1.8430037e-06 5.7206017e-07 -0.0065329706 0 916000 -0.0065329719 -0.0065329719 -8.3875179e-07 -1.2698099e-06 -1.8048795e-06 5.5843402e-07 -0.0065329719 0 916100 -0.0065329732 -0.0065329732 -8.2215464e-07 -1.2438372e-06 -1.7676699e-06 5.4504316e-07 -0.0065329732 0 916200 -0.0065329744 -0.0065329744 -8.059835e-07 -1.2184863e-06 -1.7313506e-06 5.318864e-07 -0.0065329744 0 916300 -0.0065329756 -0.0065329756 -7.9022539e-07 -1.1937408e-06 -1.6958977e-06 5.1896236e-07 -0.0065329756 0 916400 -0.0065329768 -0.0065329768 -7.7486782e-07 -1.1695843e-06 -1.6612885e-06 5.0626938e-07 -0.0065329768 0 916500 -0.006532978 -0.006532978 -7.5989871e-07 -1.1460013e-06 -1.6275005e-06 4.9380562e-07 -0.006532978 0 916600 -0.0065329792 -0.0065329792 -7.4530643e-07 -1.1229764e-06 -1.5945119e-06 4.8156902e-07 -0.0065329792 0 916700 -0.0065329804 -0.0065329804 -7.310797e-07 -1.1004948e-06 -1.5623017e-06 4.6955739e-07 -0.0065329804 0 916800 -0.0065329815 -0.0065329815 -7.1720765e-07 -1.0785421e-06 -1.5308492e-06 4.5776837e-07 -0.0065329815 0 916900 -0.0065329827 -0.0065329827 -7.036798e-07 -1.0571043e-06 -1.5001345e-06 4.4619947e-07 -0.0065329827 0 917000 -0.0065329838 -0.0065329838 -6.9048599e-07 -1.0361678e-06 -1.4701383e-06 4.3484805e-07 -0.0065329838 0 917100 -0.0065329849 -0.0065329849 -6.7761642e-07 -1.0157192e-06 -1.4408415e-06 4.2371141e-07 -0.0065329849 0 917200 -0.006532986 -0.006532986 -6.6506161e-07 -9.957458e-07 -1.4122258e-06 4.1278675e-07 -0.006532986 0 917300 -0.0065329871 -0.0065329871 -6.5281242e-07 -9.7623505e-07 -1.3842734e-06 4.0207116e-07 -0.0065329871 0 917400 -0.0065329881 -0.0065329881 -6.4085997e-07 -9.5717479e-07 -1.3569668e-06 3.9156171e-07 -0.0065329881 0 917500 -0.0065329892 -0.0065329892 -6.2919572e-07 -9.3855319e-07 -1.3302893e-06 3.8125537e-07 -0.0065329892 0 917600 -0.0065329902 -0.0065329902 -6.1781137e-07 -9.2035879e-07 -1.3042244e-06 3.7114911e-07 -0.0065329902 0 917700 -0.0065329913 -0.0065329913 -6.0669892e-07 -9.025804e-07 -1.2787561e-06 3.6123979e-07 -0.0065329913 0 917800 -0.0065329923 -0.0065329923 -5.9585061e-07 -8.8520718e-07 -1.253869e-06 3.5152431e-07 -0.0065329923 0 917900 -0.0065329933 -0.0065329933 -5.8525897e-07 -8.6822858e-07 -1.2295478e-06 3.419995e-07 -0.0065329933 0 918000 -0.0065329943 -0.0065329943 -5.7491672e-07 -8.5163432e-07 -1.2057781e-06 3.3266222e-07 -0.0065329943 0 918100 -0.0065329953 -0.0065329953 -5.6481685e-07 -8.3541447e-07 -1.1825454e-06 3.2350927e-07 -0.0065329953 0 918200 -0.0065329963 -0.0065329963 -5.5495257e-07 -8.1955931e-07 -1.1598359e-06 3.1453749e-07 -0.0065329963 0 918300 -0.0065329972 -0.0065329972 -5.4531728e-07 -8.0405941e-07 -1.1376361e-06 3.0574368e-07 -0.0065329972 0 918400 -0.0065329982 -0.0065329982 -5.3590462e-07 -7.8890561e-07 -1.1159329e-06 2.9712468e-07 -0.0065329982 0 918500 -0.0065329991 -0.0065329991 -5.2670842e-07 -7.7408902e-07 -1.0947136e-06 2.8867734e-07 -0.0065329991 0 918600 -0.0065330001 -0.0065330001 -5.1772271e-07 -7.5960096e-07 -1.0739657e-06 2.8039851e-07 -0.0065330001 0 918700 -0.006533001 -0.006533001 -5.0894171e-07 -7.4543301e-07 -1.0536772e-06 2.7228504e-07 -0.006533001 0 918800 -0.006533002 -0.006533002 -5.0035979e-07 -7.3157699e-07 -1.0338363e-06 2.6433386e-07 -0.006533002 0 918900 -0.0065330029 -0.0065330029 -4.9197155e-07 -7.1802494e-07 -1.0144316e-06 2.5654188e-07 -0.0065330029 0 919000 -0.0065330038 -0.0065330038 -4.837717e-07 -7.047691e-07 -9.9545204e-07 2.4890603e-07 -0.0065330038 0 919100 -0.0065330047 -0.0065330047 -4.7575516e-07 -6.9180197e-07 -9.7688682e-07 2.414233e-07 -0.0065330047 0 919200 -0.0065330056 -0.0065330056 -4.6791699e-07 -6.7911621e-07 -9.5872545e-07 2.340907e-07 -0.0065330056 0 919300 -0.0065330065 -0.0065330065 -4.6025237e-07 -6.6670469e-07 -9.409577e-07 2.2690529e-07 -0.0065330065 0 919400 -0.0065330074 -0.0065330074 -4.5275667e-07 -6.5456051e-07 -9.2357363e-07 2.1986413e-07 -0.0065330074 0 919500 -0.0065330082 -0.0065330082 -4.454254e-07 -6.4267693e-07 -9.0656362e-07 2.1296435e-07 -0.0065330082 0 919600 -0.0065330091 -0.0065330091 -4.3825418e-07 -6.3104739e-07 -8.8991824e-07 2.062031e-07 -0.0065330091 0 919700 -0.00653301 -0.00653301 -4.3123878e-07 -6.1966555e-07 -8.7362838e-07 1.9957758e-07 -0.00653301 0 919800 -0.0065330108 -0.0065330108 -4.2437509e-07 -6.0852516e-07 -8.5768513e-07 1.9308504e-07 -0.0065330108 0 919900 -0.0065330117 -0.0065330117 -4.1765913e-07 -5.9762025e-07 -8.4207986e-07 1.8672272e-07 -0.0065330117 0 920000 -0.0065330125 -0.0065330125 -4.1108703e-07 -5.8694494e-07 -8.2680414e-07 1.8048798e-07 -0.0065330125 0 920013 -0.0065330126 -0.0065330126 -4.1024303e-07 -5.8557372e-07 -8.2484207e-07 1.7968669e-07 -0.0065330126 0 Loop time of 43.7027 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653279205162 -0.00653301262582 -0.00653301263422 Force two-norm initial, final = 3.68191e-05 2.8987e-06 Force max component initial, final = 3.56492e-05 5.0563e-07 Final line search alpha, max atom move = 1 5.0563e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.418 | 39.418 | 39.418 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8714 | 0.8714 | 0.8714 | 0.0 | 1.99 Output | 0.0032628 | 0.0032628 | 0.0032628 | 0.0 | 0.01 Modify | 0.071985 | 0.071985 | 0.071985 | 0.0 | 0.16 Other | | 3.339 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920013 -0.0065360661 -0.0065360661 -0.0046179012 0.0015892704 8.3431124e-05 -0.015526405 -0.0065360661 0 920100 -0.0065360842 -0.0065360842 -4.2373175e-06 6.6638378e-06 -7.0865856e-06 -1.2289205e-05 -0.0065360842 0 920200 -0.0065360929 -0.0065360929 -4.0697409e-06 -4.7301112e-06 -8.1388225e-06 6.5971081e-07 -0.0065360929 0 920300 -0.0065361013 -0.0065361013 -3.9546733e-06 -4.638487e-06 -7.9444203e-06 7.1888735e-07 -0.0065361013 0 920400 -0.0065361093 -0.0065361093 -3.8437814e-06 -4.5324456e-06 -7.7661368e-06 7.6723808e-07 -0.0065361093 0 920500 -0.0065361169 -0.0065361169 -3.7368667e-06 -4.4291198e-06 -7.5922836e-06 8.1080335e-07 -0.0065361169 0 920600 -0.0065361243 -0.0065361243 -3.6337569e-06 -4.3284724e-06 -7.4227121e-06 8.4991386e-07 -0.0065361243 0 920700 -0.0065361314 -0.0065361314 -3.5342886e-06 -4.2304278e-06 -7.2573147e-06 8.8487665e-07 -0.0065361314 0 920800 -0.0065361382 -0.0065361382 -3.4383066e-06 -4.1349127e-06 -7.0959866e-06 9.1597939e-07 -0.0065361382 0 920900 -0.0065361447 -0.0065361447 -3.3456634e-06 -4.0418563e-06 -6.9386255e-06 9.4349165e-07 -0.0065361447 0 921000 -0.006536151 -0.006536151 -3.2562185e-06 -3.9511897e-06 -6.7851317e-06 9.6766592e-07 -0.006536151 0 921100 -0.006536157 -0.006536157 -3.1698387e-06 -3.8628466e-06 -6.6354081e-06 9.8873874e-07 -0.006536157 0 921200 -0.0065361628 -0.0065361628 -3.086397e-06 -3.7767625e-06 -6.48936e-06 1.0069316e-06 -0.0065361628 0 921300 -0.0065361684 -0.0065361684 -3.0057726e-06 -3.6928748e-06 -6.3468951e-06 1.022452e-06 -0.0065361684 0 921400 -0.0065361737 -0.0065361737 -2.9278507e-06 -3.6111231e-06 -6.2079231e-06 1.0354941e-06 -0.0065361737 0 921500 -0.0065361789 -0.0065361789 -2.8525217e-06 -3.5314485e-06 -6.0723563e-06 1.0462397e-06 -0.0065361789 0 921600 -0.0065361839 -0.0065361839 -2.7796814e-06 -3.4537943e-06 -5.9401089e-06 1.0548591e-06 -0.0065361839 0 921700 -0.0065361887 -0.0065361887 -2.7092303e-06 -3.378105e-06 -5.8110975e-06 1.0615116e-06 -0.0065361887 0 921800 -0.0065361933 -0.0065361933 -2.6410739e-06 -3.3043272e-06 -5.6852405e-06 1.066346e-06 -0.0065361933 0 921900 -0.0065361978 -0.0065361978 -2.5751218e-06 -3.2324088e-06 -5.5624585e-06 1.0695019e-06 -0.0065361978 0 922000 -0.0065362021 -0.0065362021 -2.5112878e-06 -3.1622992e-06 -5.4426738e-06 1.0711096e-06 -0.0065362021 0 922100 -0.0065362063 -0.0065362063 -2.4494898e-06 -3.0939496e-06 -5.325811e-06 1.071291e-06 -0.0065362063 0 922200 -0.0065362103 -0.0065362103 -2.3896494e-06 -3.0273123e-06 -5.2117962e-06 1.0701602e-06 -0.0065362103 0 922300 -0.0065362142 -0.0065362142 -2.3316917e-06 -2.962341e-06 -5.1005575e-06 1.0678235e-06 -0.0065362142 0 922400 -0.006536218 -0.006536218 -2.2755451e-06 -2.8989909e-06 -4.9920249e-06 1.0643805e-06 -0.006536218 0 922500 -0.0065362216 -0.0065362216 -2.2211413e-06 -2.8372185e-06 -4.8861298e-06 1.0599243e-06 -0.0065362216 0 922600 -0.0065362252 -0.0065362252 -2.1684151e-06 -2.7769813e-06 -4.7828056e-06 1.0545415e-06 -0.0065362252 0 922700 -0.0065362286 -0.0065362286 -2.117304e-06 -2.7182381e-06 -4.6819871e-06 1.0483132e-06 -0.0065362286 0 922800 -0.0065362319 -0.0065362319 -2.0677484e-06 -2.6609492e-06 -4.5836111e-06 1.041315e-06 -0.0065362319 0 922900 -0.0065362351 -0.0065362351 -2.0196911e-06 -2.6050754e-06 -4.4876155e-06 1.0336175e-06 -0.0065362351 0 923000 -0.0065362382 -0.0065362382 -1.9730776e-06 -2.5505792e-06 -4.39394e-06 1.0252863e-06 -0.0065362382 0 923100 -0.0065362413 -0.0065362413 -1.9278555e-06 -2.4974237e-06 -4.3025258e-06 1.016383e-06 -0.0065362413 0 923200 -0.0065362442 -0.0065362442 -1.8839749e-06 -2.4455734e-06 -4.2133156e-06 1.0069644e-06 -0.0065362442 0 923300 -0.0065362471 -0.0065362471 -1.8413876e-06 -2.3949935e-06 -4.1262534e-06 9.9708397e-07 -0.0065362471 0 923400 -0.0065362498 -0.0065362498 -1.800048e-06 -2.3456503e-06 -4.0412847e-06 9.8679105e-07 -0.0065362498 0 923500 -0.0065362525 -0.0065362525 -1.7599119e-06 -2.2975111e-06 -3.9583563e-06 9.7613174e-07 -0.0065362525 0 923600 -0.0065362551 -0.0065362551 -1.7209372e-06 -2.250544e-06 -3.8774164e-06 9.6514891e-07 -0.0065362551 0 923700 -0.0065362577 -0.0065362577 -1.6830833e-06 -2.204718e-06 -3.7984144e-06 9.5388234e-07 -0.0065362577 0 923800 -0.0065362602 -0.0065362602 -1.6463117e-06 -2.1600029e-06 -3.7213011e-06 9.4236899e-07 -0.0065362602 0 923900 -0.0065362626 -0.0065362626 -1.6105849e-06 -2.1163695e-06 -3.6460285e-06 9.3064319e-07 -0.0065362626 0 924000 -0.0065362649 -0.0065362649 -1.5758674e-06 -2.0737892e-06 -3.5725498e-06 9.1873675e-07 -0.0065362649 0 924100 -0.0065362672 -0.0065362672 -1.5421249e-06 -2.0322345e-06 -3.5008193e-06 9.0667918e-07 -0.0065362672 0 924200 -0.0065362695 -0.0065362695 -1.5093243e-06 -1.9916782e-06 -3.4307926e-06 8.9449778e-07 -0.0065362695 0 924300 -0.0065362717 -0.0065362717 -1.4774343e-06 -1.9520942e-06 -3.3624264e-06 8.8221782e-07 -0.0065362717 0 924400 -0.0065362738 -0.0065362738 -1.4464242e-06 -1.9134571e-06 -3.2956783e-06 8.6986265e-07 -0.0065362738 0 924500 -0.0065362759 -0.0065362759 -1.4162651e-06 -1.8757419e-06 -3.2305073e-06 8.5745384e-07 -0.0065362759 0 924600 -0.0065362779 -0.0065362779 -1.3869289e-06 -1.8389246e-06 -3.1668733e-06 8.4501128e-07 -0.0065362779 0 924700 -0.0065362799 -0.0065362799 -1.3583885e-06 -1.8029817e-06 -3.1047371e-06 8.3255332e-07 -0.0065362799 0 924800 -0.0065362818 -0.0065362818 -1.3306181e-06 -1.7678904e-06 -3.0440606e-06 8.200968e-07 -0.0065362818 0 924900 -0.0065362837 -0.0065362837 -1.3035927e-06 -1.7336285e-06 -2.9848068e-06 8.0765724e-07 -0.0065362837 0 925000 -0.0065362855 -0.0065362855 -1.2772884e-06 -1.7001744e-06 -2.9269395e-06 7.9524885e-07 -0.0065362855 0 925100 -0.0065362873 -0.0065362873 -1.2516819e-06 -1.6675071e-06 -2.8704234e-06 7.8288467e-07 -0.0065362873 0 925200 -0.0065362891 -0.0065362891 -1.2267512e-06 -1.6356061e-06 -2.8152243e-06 7.7057661e-07 -0.0065362891 0 925300 -0.0065362908 -0.0065362908 -1.2024749e-06 -1.6044515e-06 -2.7613086e-06 7.5833554e-07 -0.0065362908 0 925400 -0.0065362925 -0.0065362925 -1.1788322e-06 -1.5740241e-06 -2.7086438e-06 7.4617136e-07 -0.0065362925 0 925500 -0.0065362942 -0.0065362942 -1.1558033e-06 -1.5443049e-06 -2.6571981e-06 7.3409308e-07 -0.0065362942 0 925600 -0.0065362958 -0.0065362958 -1.1333692e-06 -1.5152757e-06 -2.6069407e-06 7.2210883e-07 -0.0065362958 0 925700 -0.0065362974 -0.0065362974 -1.1115113e-06 -1.4869186e-06 -2.5578413e-06 7.10226e-07 -0.0065362974 0 925800 -0.006536299 -0.006536299 -1.0902119e-06 -1.4592163e-06 -2.5098707e-06 6.984512e-07 -0.006536299 0 925900 -0.0065363005 -0.0065363005 -1.0694539e-06 -1.432152e-06 -2.4630002e-06 6.8679039e-07 -0.0065363005 0 926000 -0.006536302 -0.006536302 -1.0492208e-06 -1.4057092e-06 -2.4172021e-06 6.7524888e-07 -0.006536302 0 926100 -0.0065363035 -0.0065363035 -1.0294966e-06 -1.379872e-06 -2.3724491e-06 6.6383138e-07 -0.0065363035 0 926200 -0.0065363049 -0.0065363049 -1.0102658e-06 -1.3546247e-06 -2.3287148e-06 6.5254208e-07 -0.0065363049 0 926300 -0.0065363064 -0.0065363064 -9.9151382e-07 -1.3299524e-06 -2.2859736e-06 6.4138462e-07 -0.0065363064 0 926400 -0.0065363077 -0.0065363077 -9.7322617e-07 -1.3058403e-06 -2.2442004e-06 6.3036219e-07 -0.0065363077 0 926500 -0.0065363091 -0.0065363091 -9.5538908e-07 -1.282274e-06 -2.2033708e-06 6.1947753e-07 -0.0065363091 0 926600 -0.0065363105 -0.0065363105 -9.379892e-07 -1.2592397e-06 -2.1634609e-06 6.0873298e-07 -0.0065363105 0 926700 -0.0065363118 -0.0065363118 -9.2101363e-07 -1.2367238e-06 -2.1244476e-06 5.981305e-07 -0.0065363118 0 926800 -0.0065363131 -0.0065363131 -9.0444993e-07 -1.214713e-06 -2.0863084e-06 5.8767169e-07 -0.0065363131 0 926900 -0.0065363144 -0.0065363144 -8.8828606e-07 -1.1931946e-06 -2.0490214e-06 5.7735784e-07 -0.0065363144 0 927000 -0.0065363156 -0.0065363156 -8.7251041e-07 -1.1721561e-06 -2.012565e-06 5.6718992e-07 -0.0065363156 0 927100 -0.0065363169 -0.0065363169 -8.5711175e-07 -1.1515853e-06 -1.9769186e-06 5.5716865e-07 -0.0065363169 0 927200 -0.0065363181 -0.0065363181 -8.4207921e-07 -1.1314704e-06 -1.9420617e-06 5.4729449e-07 -0.0065363181 0 927300 -0.0065363193 -0.0065363193 -8.2740231e-07 -1.1117998e-06 -1.9079747e-06 5.3756763e-07 -0.0065363193 0 927400 -0.0065363205 -0.0065363205 -8.130709e-07 -1.0925624e-06 -1.8746383e-06 5.2798808e-07 -0.0065363205 0 927500 -0.0065363216 -0.0065363216 -7.9907516e-07 -1.0737473e-06 -1.8420338e-06 5.1855565e-07 -0.0065363216 0 927600 -0.0065363228 -0.0065363228 -7.854056e-07 -1.0553438e-06 -1.8101429e-06 5.0926996e-07 -0.0065363228 0 927700 -0.0065363239 -0.0065363239 -7.7205303e-07 -1.0373416e-06 -1.7789479e-06 5.0013047e-07 -0.0065363239 0 927800 -0.006536325 -0.006536325 -7.5900857e-07 -1.0197307e-06 -1.7484315e-06 4.9113646e-07 -0.006536325 0 927900 -0.0065363261 -0.0065363261 -7.4626362e-07 -1.0025013e-06 -1.7185767e-06 4.8228711e-07 -0.0065363261 0 928000 -0.0065363272 -0.0065363272 -7.3380986e-07 -9.8564382e-07 -1.6893672e-06 4.7358145e-07 -0.0065363272 0 928100 -0.0065363282 -0.0065363282 -7.2163923e-07 -9.6914904e-07 -1.6607871e-06 4.6501841e-07 -0.0065363282 0 928200 -0.0065363293 -0.0065363293 -7.0974393e-07 -9.5300792e-07 -1.6328207e-06 4.5659681e-07 -0.0065363293 0 928300 -0.0065363303 -0.0065363303 -6.981164e-07 -9.3721169e-07 -1.6054529e-06 4.4831535e-07 -0.0065363303 0 928400 -0.0065363313 -0.0065363313 -6.8674934e-07 -9.2175179e-07 -1.5786689e-06 4.4017271e-07 -0.0065363313 0 928500 -0.0065363323 -0.0065363323 -6.7563566e-07 -9.0661992e-07 -1.5524545e-06 4.321674e-07 -0.0065363323 0 928600 -0.0065363333 -0.0065363333 -6.6476849e-07 -8.9180796e-07 -1.5267955e-06 4.2429797e-07 -0.0065363333 0 928700 -0.0065363343 -0.0065363343 -6.5414117e-07 -8.7730805e-07 -1.5016783e-06 4.1656284e-07 -0.0065363343 0 928800 -0.0065363353 -0.0065363353 -6.4374729e-07 -8.6311249e-07 -1.4770898e-06 4.0896039e-07 -0.0065363353 0 928900 -0.0065363362 -0.0065363362 -6.3358057e-07 -8.4921382e-07 -1.4530168e-06 4.0148897e-07 -0.0065363362 0 929000 -0.0065363372 -0.0065363372 -6.2363497e-07 -8.3560478e-07 -1.429447e-06 3.9414686e-07 -0.0065363372 0 929100 -0.0065363381 -0.0065363381 -6.1390463e-07 -8.2227827e-07 -1.406368e-06 3.8693233e-07 -0.0065363381 0 929200 -0.006536339 -0.006536339 -6.0438385e-07 -8.0922741e-07 -1.3837678e-06 3.7984364e-07 -0.006536339 0 929300 -0.0065363399 -0.0065363399 -5.9506712e-07 -7.9644547e-07 -1.3616349e-06 3.7287898e-07 -0.0065363399 0 929400 -0.0065363408 -0.0065363408 -5.8594908e-07 -7.8392593e-07 -1.3399579e-06 3.6603654e-07 -0.0065363408 0 929500 -0.0065363417 -0.0065363417 -5.7702456e-07 -7.7166244e-07 -1.3187258e-06 3.5931452e-07 -0.0065363417 0 929600 -0.0065363426 -0.0065363426 -5.6828851e-07 -7.5964878e-07 -1.2979278e-06 3.5271105e-07 -0.0065363426 0 929700 -0.0065363435 -0.0065363435 -5.5973607e-07 -7.4787895e-07 -1.2775536e-06 3.4622432e-07 -0.0065363435 0 929800 -0.0065363443 -0.0065363443 -5.5136248e-07 -7.3634706e-07 -1.2575928e-06 3.3985246e-07 -0.0065363443 0 929900 -0.0065363452 -0.0065363452 -5.4316314e-07 -7.2504739e-07 -1.2380357e-06 3.3359363e-07 -0.0065363452 0 930000 -0.006536346 -0.006536346 -5.3513361e-07 -7.1397437e-07 -1.2188724e-06 3.2744598e-07 -0.006536346 0 930013 -0.0065363461 -0.0065363461 -5.3410202e-07 -7.1255124e-07 -1.2164097e-06 3.2665485e-07 -0.0065363461 0 Loop time of 43.7621 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653606607082 -0.00653634611323 -0.00653634612155 Force two-norm initial, final = 4.24593e-05 2.88413e-06 Force max component initial, final = 4.11368e-05 4.63182e-07 Final line search alpha, max atom move = 1 4.63182e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.148 | 39.148 | 39.148 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1116 | 1.1116 | 1.1116 | 0.0 | 2.54 Output | 0.0033715 | 0.0033715 | 0.0033715 | 0.0 | 0.01 Modify | 0.02699 | 0.02699 | 0.02699 | 0.0 | 0.06 Other | | 3.473 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930013 -0.0065399293 -0.0065399293 -0.0053651949 0.0018192898 -2.8229478e-05 -0.017886645 -0.0065399293 0 930100 -0.0065399533 -0.0065399533 -4.8222849e-06 9.612411e-06 -8.5762733e-06 -1.5502992e-05 -0.0065399533 0 930200 -0.0065399648 -0.0065399648 -4.6383059e-06 -4.193799e-06 -9.4130978e-06 -3.0802095e-07 -0.0065399648 0 930300 -0.0065399759 -0.0065399759 -4.5104152e-06 -4.1234895e-06 -9.2017081e-06 -2.0604807e-07 -0.0065399759 0 930400 -0.0065399865 -0.0065399865 -4.3871284e-06 -4.0339907e-06 -9.0095657e-06 -1.178289e-07 -0.0065399865 0 930500 -0.0065399967 -0.0065399967 -4.2682269e-06 -3.9467303e-06 -8.8218982e-06 -3.6052156e-08 -0.0065399967 0 930600 -0.0065400066 -0.0065400066 -4.1535219e-06 -3.861693e-06 -8.6385551e-06 3.9682432e-08 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-0.0065403056 -0.0065403056 -6.8426128e-07 -7.493185e-07 -1.6796958e-06 3.762304e-07 -0.0065403056 0 939900 -0.0065403067 -0.0065403067 -6.7468847e-07 -7.3895264e-07 -1.6561005e-06 3.7098769e-07 -0.0065403067 0 940000 -0.0065403078 -0.0065403078 -6.6530754e-07 -7.2878591e-07 -1.6329614e-06 3.6582469e-07 -0.0065403078 0 940013 -0.0065403079 -0.0065403079 -6.6410187e-07 -7.2747862e-07 -1.6299863e-06 3.6515931e-07 -0.0065403079 0 Loop time of 43.7352 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653992934624 -0.0065403079135 -0.00654030792424 Force two-norm initial, final = 4.88788e-05 3.27663e-06 Force max component initial, final = 4.7371e-05 6.98053e-07 Final line search alpha, max atom move = 1 6.98053e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97345 | 0.97345 | 0.97345 | 0.0 | 2.23 Output | 0.034433 | 0.034433 | 0.034433 | 0.0 | 0.08 Modify | 0.071943 | 0.071943 | 0.071943 | 0.0 | 0.16 Other | | 3.055 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940013 -0.0065441794 -0.0065441794 -0.0057241964 0.0013864572 0.00030508939 -0.018864136 -0.0065441794 0 940100 -0.0065442073 -0.0065442073 -5.2142873e-06 9.1742928e-06 -7.1258945e-06 -1.769126e-05 -0.0065442073 0 940200 -0.0065442217 -0.0065442217 -5.0236129e-06 -3.1716995e-06 -1.0450166e-05 -1.4489729e-06 -0.0065442217 0 940300 -0.0065442356 -0.0065442356 -4.8870188e-06 -3.1195255e-06 -1.0234574e-05 -1.3069574e-06 -0.0065442356 0 940400 -0.006544249 -0.006544249 -4.7553464e-06 -3.0526663e-06 -1.0032645e-05 -1.1807276e-06 -0.006544249 0 940500 -0.0065442619 -0.0065442619 -4.6283649e-06 -2.9875611e-06 -9.8351528e-06 -1.0623809e-06 -0.0065442619 0 940600 -0.0065442743 -0.0065442743 -4.5058723e-06 -2.9241889e-06 -9.6419669e-06 -9.5146098e-07 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-0.0065449075 0 949800 -0.0065449091 -0.0065449091 -8.0548494e-07 -6.2689896e-07 -2.0931806e-06 3.0362476e-07 -0.0065449091 0 949900 -0.0065449107 -0.0065449107 -7.9483876e-07 -6.1888411e-07 -2.0657606e-06 3.0012841e-07 -0.0065449107 0 950000 -0.0065449122 -0.0065449122 -7.8440026e-07 -6.1101765e-07 -2.0388539e-06 2.9667073e-07 -0.0065449122 0 950013 -0.0065449124 -0.0065449124 -7.8305824e-07 -6.1000574e-07 -2.0353931e-06 2.962241e-07 -0.0065449124 0 Loop time of 43.5782 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654417936873 -0.00654491241677 -0.00654491243218 Force two-norm initial, final = 5.15715e-05 3.92469e-06 Force max component initial, final = 4.99363e-05 9.22107e-07 Final line search alpha, max atom move = 1 9.22107e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.505 | 39.505 | 39.505 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96479 | 0.96479 | 0.96479 | 0.0 | 2.21 Output | 0.0034442 | 0.0034442 | 0.0034442 | 0.0 | 0.01 Modify | 0.047511 | 0.047511 | 0.047511 | 0.0 | 0.11 Other | | 3.058 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950013 -0.0065488735 -0.0065488735 -0.005765677 0.0012717298 0.00073139972 -0.01930016 -0.0065488735 0 950100 -0.0065489046 -0.0065489046 -5.3603283e-06 9.7243955e-06 -6.1310246e-06 -1.9674356e-05 -0.0065489046 0 950200 -0.0065489217 -0.0065489217 -5.1721457e-06 -1.7093613e-06 -1.1172527e-05 -2.6345486e-06 -0.0065489217 0 950300 -0.0065489382 -0.0065489382 -5.0330152e-06 -1.6823432e-06 -1.0956734e-05 -2.4599683e-06 -0.0065489382 0 950400 -0.0065489541 -0.0065489541 -4.8989183e-06 -1.6433328e-06 -1.0750777e-05 -2.3026452e-06 -0.0065489541 0 950500 -0.0065489695 -0.0065489695 -4.7696219e-06 -1.6055527e-06 -1.0549127e-05 -2.1541861e-06 -0.0065489695 0 950600 -0.0065489843 -0.0065489843 -4.6449187e-06 -1.5689793e-06 -1.0351672e-05 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-2.4064603e-06 1.2352926e-07 -0.006549482 0 959800 -0.0065494841 -0.0065494841 -8.6730398e-07 -3.4792742e-07 -2.3763191e-06 1.2233461e-07 -0.0065494841 0 959900 -0.0065494862 -0.0065494862 -8.5649345e-07 -3.4388237e-07 -2.3467316e-06 1.2113358e-07 -0.0065494862 0 960000 -0.0065494883 -0.0065494883 -8.4588886e-07 -3.3990907e-07 -2.3176856e-06 1.199281e-07 -0.0065494883 0 960013 -0.0065494886 -0.0065494886 -8.4452512e-07 -3.3939772e-07 -2.3139488e-06 1.1977116e-07 -0.0065494886 0 Loop time of 43.5556 on 1 procs for 10000 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654887347994 -0.0065494885356 -0.00654948855624 Force two-norm initial, final = 5.29327e-05 4.5433e-06 Force max component initial, final = 5.10635e-05 1.09119e-06 Final line search alpha, max atom move = 1 1.09119e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86953 | 0.86953 | 0.86953 | 0.0 | 2.00 Output | 0.0032346 | 0.0032346 | 0.0032346 | 0.0 | 0.01 Modify | 0.031052 | 0.031052 | 0.031052 | 0.0 | 0.07 Other | | 3.388 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960013 -0.0065538651 -0.0065538651 -0.0062788719 0.00062924568 0.00083202602 -0.020297887 -0.0065538651 0 960100 -0.0065538997 -0.0065538997 -5.274807e-06 1.0008681e-05 -4.0792748e-06 -2.1753827e-05 -0.0065538997 0 960200 -0.0065539192 -0.0065539192 -5.0955251e-06 7.9378142e-09 -1.1488429e-05 -3.8060844e-06 -0.0065539192 0 960300 -0.006553938 -0.006553938 -4.9597403e-06 9.4329485e-09 -1.1280977e-05 -3.6076765e-06 -0.006553938 0 960400 -0.0065539561 -0.0065539561 -4.8288905e-06 1.8653287e-08 -1.1077856e-05 -3.4274692e-06 -0.0065539561 0 960500 -0.0065539737 -0.0065539737 -4.7027521e-06 2.7152143e-08 -1.0878799e-05 -3.2566097e-06 -0.0065539737 0 960600 -0.0065539907 -0.0065539907 -4.5811216e-06 3.4960287e-08 -1.0683717e-05 -3.0946078e-06 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-2.4203876e-06 9.5006686e-08 -6.5576427e-06 -7.9852691e-07 -0.006554308 0 963500 -0.0065543156 -0.0065543156 -2.3730039e-06 9.4291346e-08 -6.4493913e-06 -7.6391185e-07 -0.0065543156 0 963600 -0.006554323 -0.006554323 -2.3269713e-06 9.3498233e-08 -6.3433214e-06 -7.3109073e-07 -0.006554323 0 963700 -0.0065543302 -0.0065543302 -2.2822415e-06 9.2634221e-08 -6.2393885e-06 -6.9997035e-07 -0.0065543302 0 963800 -0.0065543373 -0.0065543373 -2.2387684e-06 9.1705833e-08 -6.1375488e-06 -6.7046229e-07 -0.0065543373 0 963900 -0.0065543443 -0.0065543443 -2.1965076e-06 9.0719145e-08 -6.0377594e-06 -6.424827e-07 -0.0065543443 0 964000 -0.006554351 -0.006554351 -2.1554167e-06 8.9679862e-08 -5.939978e-06 -6.1595203e-07 -0.006554351 0 964100 -0.0065543577 -0.0065543577 -2.115455e-06 8.8593308e-08 -5.8441635e-06 -5.9079484e-07 -0.0065543577 0 964200 -0.0065543642 -0.0065543642 -2.0765834e-06 8.7464493e-08 -5.7502751e-06 -5.6693958e-07 -0.0065543642 0 964300 -0.0065543706 -0.0065543706 -2.0387644e-06 8.6298101e-08 -5.6582729e-06 -5.4431838e-07 -0.0065543706 0 964400 -0.0065543768 -0.0065543768 -2.0019621e-06 8.5098493e-08 -5.568118e-06 -5.2286685e-07 -0.0065543768 0 964500 -0.0065543829 -0.0065543829 -1.966142e-06 8.3869777e-08 -5.4797719e-06 -5.0252396e-07 -0.0065543829 0 964600 -0.0065543889 -0.0065543889 -1.931271e-06 8.2615759e-08 -5.3931971e-06 -4.8323178e-07 -0.0065543889 0 964700 -0.0065543948 -0.0065543948 -1.8973173e-06 8.1340002e-08 -5.3083565e-06 -4.6493539e-07 -0.0065543948 0 964800 -0.0065544006 -0.0065544006 -1.8642503e-06 8.0045836e-08 -5.2252141e-06 -4.4758271e-07 -0.0065544006 0 964900 -0.0065544062 -0.0065544062 -1.8320408e-06 7.8736365e-08 -5.1437343e-06 -4.3112432e-07 -0.0065544062 0 965000 -0.0065544118 -0.0065544118 -1.8006604e-06 7.7414469e-08 -5.0638823e-06 -4.1551337e-07 -0.0065544118 0 965100 -0.0065544173 -0.0065544173 -1.7700822e-06 7.6082842e-08 -4.9856239e-06 -4.0070541e-07 -0.0065544173 0 965200 -0.0065544226 -0.0065544226 -1.74028e-06 7.4743967e-08 -4.9089257e-06 -3.8665833e-07 -0.0065544226 0 965300 -0.0065544279 -0.0065544279 -1.7112289e-06 7.3400192e-08 -4.8337549e-06 -3.7333211e-07 -0.0065544279 0 965400 -0.0065544331 -0.0065544331 -1.6829048e-06 7.2053614e-08 -4.7600792e-06 -3.6068888e-07 -0.0065544331 0 965500 -0.0065544381 -0.0065544381 -1.6552845e-06 7.070628e-08 -4.6878671e-06 -3.4869269e-07 -0.0065544381 0 965600 -0.0065544431 -0.0065544431 -1.6283457e-06 6.9360033e-08 -4.6170878e-06 -3.3730944e-07 -0.0065544431 0 965700 -0.006554448 -0.006554448 -1.6020671e-06 6.8016524e-08 -4.547711e-06 -3.2650681e-07 -0.006554448 0 965800 -0.0065544529 -0.0065544529 -1.5764279e-06 6.6677393e-08 -4.4797069e-06 -3.1625416e-07 -0.0065544529 0 965900 -0.0065544576 -0.0065544576 -1.5514083e-06 6.5344046e-08 -4.4130464e-06 -3.0652243e-07 -0.0065544576 0 966000 -0.0065544623 -0.0065544623 -1.5269891e-06 6.401785e-08 -4.3477011e-06 -2.9728404e-07 -0.0065544623 0 966100 -0.0065544669 -0.0065544669 -1.5031519e-06 6.2700002e-08 -4.283643e-06 -2.8851286e-07 -0.0065544669 0 966200 -0.0065544714 -0.0065544714 -1.4798791e-06 6.1391641e-08 -4.2208447e-06 -2.8018415e-07 -0.0065544714 0 966300 -0.0065544759 -0.0065544759 -1.4571534e-06 6.0093771e-08 -4.1592795e-06 -2.7227439e-07 -0.0065544759 0 966400 -0.0065544802 -0.0065544802 -1.4349584e-06 5.8807353e-08 -4.0989211e-06 -2.6476132e-07 -0.0065544802 0 966500 -0.0065544846 -0.0065544846 -1.4132781e-06 5.7533238e-08 -4.0397438e-06 -2.5762383e-07 -0.0065544846 0 966600 -0.0065544888 -0.0065544888 -1.3920974e-06 5.6272184e-08 -3.9817225e-06 -2.508419e-07 -0.0065544888 0 966700 -0.006554493 -0.006554493 -1.3714013e-06 5.502489e-08 -3.9248323e-06 -2.4439657e-07 -0.006554493 0 966800 -0.0065544971 -0.0065544971 -1.3511757e-06 5.379198e-08 -3.8690492e-06 -2.3826986e-07 -0.0065544971 0 966900 -0.0065545012 -0.0065545012 -1.3314068e-06 5.2574028e-08 -3.8143496e-06 -2.3244471e-07 -0.0065545012 0 967000 -0.0065545052 -0.0065545052 -1.3120812e-06 5.1371514e-08 -3.7607103e-06 -2.2690497e-07 -0.0065545052 0 967100 -0.0065545091 -0.0065545091 -1.2931863e-06 5.0184902e-08 -3.7081086e-06 -2.2163534e-07 -0.0065545091 0 967200 -0.006554513 -0.006554513 -1.2747097e-06 4.901456e-08 -3.6565223e-06 -2.1662128e-07 -0.006554513 0 967300 -0.0065545169 -0.0065545169 -1.2566393e-06 4.786085e-08 -3.6059297e-06 -2.1184907e-07 -0.0065545169 0 967400 -0.0065545207 -0.0065545207 -1.2389637e-06 4.6724037e-08 -3.5563096e-06 -2.0730567e-07 -0.0065545207 0 967500 -0.0065545244 -0.0065545244 -1.2216718e-06 4.5604388e-08 -3.507641e-06 -2.0297873e-07 -0.0065545244 0 967600 -0.0065545281 -0.0065545281 -1.2047527e-06 4.4502102e-08 -3.4599037e-06 -1.9885654e-07 -0.0065545281 0 967700 -0.0065545317 -0.0065545317 -1.1881962e-06 4.3417351e-08 -3.4130778e-06 -1.9492802e-07 -0.0065545317 0 967800 -0.0065545353 -0.0065545353 -1.171992e-06 4.2350271e-08 -3.3671436e-06 -1.9118269e-07 -0.0065545353 0 967900 -0.0065545388 -0.0065545388 -1.1561306e-06 4.1300957e-08 -3.3220821e-06 -1.8761058e-07 -0.0065545388 0 968000 -0.0065545423 -0.0065545423 -1.1406025e-06 4.026949e-08 -3.2778747e-06 -1.8420228e-07 -0.0065545423 0 968100 -0.0065545458 -0.0065545458 -1.1253986e-06 3.9255903e-08 -3.2345029e-06 -1.8094884e-07 -0.0065545458 0 968200 -0.0065545492 -0.0065545492 -1.1105102e-06 3.8260208e-08 -3.191949e-06 -1.7784184e-07 -0.0065545492 0 968300 -0.0065545525 -0.0065545525 -1.0959288e-06 3.7282406e-08 -3.1501955e-06 -1.7487325e-07 -0.0065545525 0 968400 -0.0065545559 -0.0065545559 -1.0816461e-06 3.6322475e-08 -3.1092251e-06 -1.720355e-07 -0.0065545559 0 968500 -0.0065545591 -0.0065545591 -1.0676541e-06 3.5380341e-08 -3.0690212e-06 -1.6932141e-07 -0.0065545591 0 968600 -0.0065545624 -0.0065545624 -1.0539452e-06 3.4455946e-08 -3.0295674e-06 -1.6672418e-07 -0.0065545624 0 968700 -0.0065545656 -0.0065545656 -1.0405119e-06 3.35492e-08 -2.9908476e-06 -1.6423738e-07 -0.0065545656 0 968800 -0.0065545687 -0.0065545687 -1.027347e-06 3.2660002e-08 -2.9528462e-06 -1.6185494e-07 -0.0065545687 0 968900 -0.0065545719 -0.0065545719 -1.0144435e-06 3.1788226e-08 -2.9155477e-06 -1.5957107e-07 -0.0065545719 0 969000 -0.006554575 -0.006554575 -1.0017946e-06 3.0933735e-08 -2.8789373e-06 -1.5738031e-07 -0.006554575 0 969100 -0.006554578 -0.006554578 -9.8939375e-07 3.0096398e-08 -2.8430001e-06 -1.5527751e-07 -0.006554578 0 969200 -0.006554581 -0.006554581 -9.7723458e-07 2.9276038e-08 -2.807722e-06 -1.5325779e-07 -0.006554581 0 969300 -0.006554584 -0.006554584 -9.6531093e-07 2.8472515e-08 -2.7730888e-06 -1.5131652e-07 -0.006554584 0 969400 -0.006554587 -0.006554587 -9.5361681e-07 2.7685629e-08 -2.7390867e-06 -1.4944934e-07 -0.006554587 0 969500 -0.0065545899 -0.0065545899 -9.4214645e-07 2.6915213e-08 -2.7057025e-06 -1.4765209e-07 -0.0065545899 0 969600 -0.0065545928 -0.0065545928 -9.3089422e-07 2.6161053e-08 -2.6729228e-06 -1.4592089e-07 -0.0065545928 0 969700 -0.0065545956 -0.0065545956 -9.1985467e-07 2.5422968e-08 -2.640735e-06 -1.4425199e-07 -0.0065545956 0 969800 -0.0065545984 -0.0065545984 -9.0902253e-07 2.4700753e-08 -2.6091264e-06 -1.4264195e-07 -0.0065545984 0 969900 -0.0065546012 -0.0065546012 -8.9839266e-07 2.3994187e-08 -2.5780847e-06 -1.4108744e-07 -0.0065546012 0 970000 -0.006554604 -0.006554604 -8.879601e-07 2.3303062e-08 -2.547598e-06 -1.3958534e-07 -0.006554604 0 970013 -0.0065546043 -0.0065546043 -8.8661811e-07 2.3214341e-08 -2.5436749e-06 -1.3939376e-07 -0.0065546043 0 Loop time of 43.0887 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655386511271 -0.00655460429242 -0.00655460431981 Force two-norm initial, final = 5.56016e-05 5.2333e-06 Force max component initial, final = 5.36754e-05 1.25856e-06 Final line search alpha, max atom move = 1 1.25856e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.89 | 38.89 | 38.89 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94857 | 0.94857 | 0.94857 | 0.0 | 2.20 Output | 0.040119 | 0.040119 | 0.040119 | 0.0 | 0.09 Modify | 0.027076 | 0.027076 | 0.027076 | 0.0 | 0.06 Other | | 3.183 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970013 -0.0065587705 -0.0065587705 -0.0058618452 0.00014115342 0.0014979935 -0.019224683 -0.0065587705 0 970100 -0.006558804 -0.006558804 -4.7729436e-06 8.118411e-06 -5.2945116e-07 -2.1907791e-05 -0.006558804 0 970200 -0.0065588242 -0.0065588242 -4.6177574e-06 1.6935302e-06 -1.0977935e-05 -4.5688673e-06 -0.0065588242 0 970300 -0.0065588437 -0.0065588437 -4.4951161e-06 1.6755258e-06 -1.0793164e-05 -4.3677098e-06 -0.0065588437 0 970400 -0.0065588626 -0.0065588626 -4.3769972e-06 1.6566229e-06 -1.0603633e-05 -4.183981e-06 -0.0065588626 0 970500 -0.0065588809 -0.0065588809 -4.2632019e-06 1.6374687e-06 -1.0417824e-05 -4.0092507e-06 -0.0065588809 0 970600 -0.0065588987 -0.0065588987 -4.1535419e-06 1.6181115e-06 -1.0235677e-05 -3.8430606e-06 -0.0065588987 0 970700 -0.0065589159 -0.0065589159 -4.0478376e-06 1.5985871e-06 -1.0057121e-05 -3.6849793e-06 -0.0065589159 0 970800 -0.0065589325 -0.0065589325 -3.9459184e-06 1.5789286e-06 -9.8820862e-06 -3.5345975e-06 -0.0065589325 0 970900 -0.0065589487 -0.0065589487 -3.8476218e-06 1.5591669e-06 -9.7105052e-06 -3.3915271e-06 -0.0065589487 0 971000 -0.0065589644 -0.0065589644 -3.7527933e-06 1.5393309e-06 -9.5423108e-06 -3.2554e-06 -0.0065589644 0 971100 -0.0065589796 -0.0065589796 -3.6612856e-06 1.5194474e-06 -9.3774374e-06 -3.1258669e-06 -0.0065589796 0 971200 -0.0065589944 -0.0065589944 -3.5729586e-06 1.4995414e-06 -9.2158207e-06 -3.0025965e-06 -0.0065589944 0 971300 -0.0065590088 -0.0065590088 -3.4876787e-06 1.4796359e-06 -9.0573977e-06 -2.8852742e-06 -0.0065590088 0 971400 -0.0065590228 -0.0065590228 -3.4053186e-06 1.4597525e-06 -8.9021066e-06 -2.7736019e-06 -0.0065590228 0 971500 -0.0065590363 -0.0065590363 -3.3257573e-06 1.4399111e-06 -8.7498867e-06 -2.6672963e-06 -0.0065590363 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0 979800 -0.0065598089 -0.0065598089 -8.9687046e-07 4.3284784e-07 -2.6637916e-06 -4.5966757e-07 -0.0065598089 0 979900 -0.0065598123 -0.0065598123 -8.8713135e-07 4.2733266e-07 -2.6333827e-06 -4.5534402e-07 -0.0065598123 0 980000 -0.0065598157 -0.0065598157 -8.77568e-07 4.2191753e-07 -2.6035069e-06 -4.5111467e-07 -0.0065598157 0 980013 -0.0065598161 -0.0065598161 -8.7633744e-07 4.2122082e-07 -2.5996616e-06 -4.5057158e-07 -0.0065598161 0 Loop time of 43.4308 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655877046898 -0.00655981610533 -0.00655981613917 Force two-norm initial, final = 5.29829e-05 5.81683e-06 Force max component initial, final = 5.08096e-05 1.38597e-06 Final line search alpha, max atom move = 1 1.38597e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0547 | 1.0547 | 1.0547 | 0.0 | 2.43 Output | 0.0032742 | 0.0032742 | 0.0032742 | 0.0 | 0.01 Modify | 0.092545 | 0.092545 | 0.092545 | 0.0 | 0.21 Other | | 2.71 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980013 -0.0065637695 -0.0065637695 -0.005464605 -0.00076230873 0.0021166322 -0.017748138 -0.0065637695 0 980100 -0.0065638002 -0.0065638002 -3.9883842e-06 4.1742244e-06 4.7910331e-06 -2.093041e-05 -0.0065638002 0 980200 -0.0065638195 -0.0065638195 -3.8656945e-06 2.8935852e-06 -9.631898e-06 -4.8587706e-06 -0.0065638195 0 980300 -0.0065638383 -0.0065638383 -3.763809e-06 2.8674617e-06 -9.484816e-06 -4.6740729e-06 -0.0065638383 0 980400 -0.0065638566 -0.0065638566 -3.6657462e-06 2.8280255e-06 -9.3204778e-06 -4.5047864e-06 -0.0065638566 0 980500 -0.0065638743 -0.0065638743 -3.5713479e-06 2.7887222e-06 -9.1593635e-06 -4.3434024e-06 -0.0065638743 0 980600 -0.0065638914 -0.0065638914 -3.4804521e-06 2.7496256e-06 -9.0014544e-06 -4.1895274e-06 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981600 -0.0065640391 -0.0065640391 -2.7336318e-06 2.374895e-06 -7.5851776e-06 -2.9906127e-06 -0.0065640391 0 981700 -0.0065640518 -0.0065640518 -2.6725595e-06 2.3394093e-06 -7.458573e-06 -2.8985149e-06 -0.0065640518 0 981800 -0.0065640642 -0.0065640642 -2.6135583e-06 2.3043322e-06 -7.3344857e-06 -2.8105213e-06 -0.0065640642 0 981900 -0.0065640763 -0.0065640763 -2.5565421e-06 2.2696716e-06 -7.2128656e-06 -2.7264324e-06 -0.0065640763 0 982000 -0.0065640882 -0.0065640882 -2.5014293e-06 2.2354344e-06 -7.0936635e-06 -2.6460587e-06 -0.0065640882 0 982100 -0.0065640997 -0.0065640997 -2.4481417e-06 2.2016264e-06 -6.9768312e-06 -2.5692204e-06 -0.0065640997 0 982200 -0.006564111 -0.006564111 -2.3966049e-06 2.1682528e-06 -6.8623212e-06 -2.4957464e-06 -0.006564111 0 982300 -0.006564122 -0.006564122 -2.3467479e-06 2.1353177e-06 -6.7500871e-06 -2.4254743e-06 -0.006564122 0 982400 -0.0065641328 -0.0065641328 -2.2985029e-06 2.1028245e-06 -6.6400834e-06 -2.3582498e-06 -0.0065641328 0 982500 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-7.5222443e-07 -0.0065645817 0 989800 -0.0065645855 -0.0065645855 -8.0326109e-07 7.3333416e-07 -2.3971964e-06 -7.4592098e-07 -0.0065645855 0 989900 -0.0065645893 -0.0065645893 -7.954011e-07 7.2459822e-07 -2.3710693e-06 -7.3973225e-07 -0.0065645893 0 990000 -0.0065645931 -0.0065645931 -7.8767692e-07 7.1601826e-07 -2.3453947e-06 -7.3365435e-07 -0.0065645931 0 990013 -0.0065645935 -0.0065645935 -7.8668259e-07 7.1491416e-07 -2.3420897e-06 -7.3287218e-07 -0.0065645935 0 Loop time of 43.2585 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656376948257 -0.00656459350976 -0.00656459354698 Force two-norm initial, final = 4.93389e-05 6.10072e-06 Force max component initial, final = 4.68824e-05 1.42382e-06 Final line search alpha, max atom move = 1 1.42382e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.566 | 39.566 | 39.566 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96647 | 0.96647 | 0.96647 | 0.0 | 2.23 Output | 0.0032837 | 0.0032837 | 0.0032837 | 0.0 | 0.01 Modify | 0.030981 | 0.030981 | 0.030981 | 0.0 | 0.07 Other | | 2.692 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990013 -0.0065681498 -0.0065681498 -0.0048472672 -0.0018851404 0.0029314527 -0.015588114 -0.0065681498 0 990100 -0.0065681752 -0.0065681752 -2.9440144e-06 -2.520855e-06 1.2220335e-05 -1.8531523e-05 -0.0065681752 0 990200 -0.0065681915 -0.0065681915 -2.8617904e-06 3.1515855e-06 -7.283509e-06 -4.4534475e-06 -0.0065681915 0 990300 -0.0065682075 -0.0065682075 -2.7881982e-06 3.1353149e-06 -7.1927086e-06 -4.3072008e-06 -0.0065682075 0 990400 -0.006568223 -0.006568223 -2.7174167e-06 3.0888083e-06 -7.0679926e-06 -4.1730658e-06 -0.006568223 0 990500 -0.006568238 -0.006568238 -2.6493447e-06 3.0426736e-06 -6.9457712e-06 -4.0449364e-06 -0.006568238 0 990600 -0.0065682527 -0.0065682527 -2.5838598e-06 2.997018e-06 -6.8260794e-06 -3.9225179e-06 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-0.0065688939 -6.7597779e-07 8.0728249e-07 -1.8914682e-06 -9.4374763e-07 -0.0065688939 0 999900 -0.0065688977 -0.0065688977 -6.7020914e-07 7.9810788e-07 -1.8720141e-06 -9.367212e-07 -0.0065688977 0 1000000 -0.0065689015 -0.0065689015 -6.6453352e-07 7.8909613e-07 -1.8528924e-06 -9.2980425e-07 -0.0065689015 0 1000013 -0.006568902 -0.006568902 -6.6380239e-07 7.8793639e-07 -1.8504306e-06 -9.2891291e-07 -0.006568902 0 Loop time of 43.4655 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656814976366 -0.00656890199564 -0.0065689020335 Force two-norm initial, final = 4.41405e-05 6.15276e-06 Force max component initial, final = 4.11576e-05 1.39997e-06 Final line search alpha, max atom move = 1 1.39997e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.92 | 38.92 | 38.92 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0765 | 1.0765 | 1.0765 | 0.0 | 2.48 Output | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.05 Modify | 0.031203 | 0.031203 | 0.031203 | 0.0 | 0.07 Other | | 3.414 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000013 -0.0065717388 -0.0065717388 -0.0038279562 -0.0032675073 0.0035730428 -0.011789404 -0.0065717388 0 1000100 -0.0065717564 -0.0065717564 -1.8589694e-06 -1.1758219e-05 1.9952012e-05 -1.3770701e-05 -0.0065717564 0 1000200 -0.0065717682 -0.0065717682 -1.8169585e-06 2.3095426e-06 -4.3614349e-06 -3.3989831e-06 -0.0065717682 0 1000300 -0.0065717797 -0.0065717797 -1.7735034e-06 2.3225645e-06 -4.3379767e-06 -3.3050979e-06 -0.0065717797 0 1000400 -0.0065717909 -0.0065717909 -1.7317249e-06 2.2858754e-06 -4.2621312e-06 -3.2189188e-06 -0.0065717909 0 1000500 -0.0065718019 -0.0065718019 -1.6915836e-06 2.2495392e-06 -4.1878332e-06 -3.1364567e-06 -0.0065718019 0 1000600 -0.0065718126 -0.0065718126 -1.6530031e-06 2.213704e-06 -4.1151832e-06 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-0.0065723256 0 1009700 -0.0065723291 -0.0065723291 -5.2832709e-07 6.0242812e-07 -1.2147517e-06 -9.7265772e-07 -0.0065723291 0 1009800 -0.0065723326 -0.0065723326 -5.2457065e-07 5.9581728e-07 -1.2032167e-06 -9.6631255e-07 -0.0065723326 0 1009900 -0.0065723361 -0.0065723361 -5.2086813e-07 5.8932495e-07 -1.1918759e-06 -9.6005341e-07 -0.0065723361 0 1010000 -0.0065723395 -0.0065723395 -5.1721827e-07 5.8294865e-07 -1.1807253e-06 -9.5387813e-07 -0.0065723395 0 1010013 -0.00657234 -0.00657234 -5.1674758e-07 5.8212813e-07 -1.1792895e-06 -9.5308139e-07 -0.00657234 0 Loop time of 43.4883 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657173879162 -0.0065723399332 -0.0065723399675 Force two-norm initial, final = 3.54047e-05 5.85666e-06 Force max component initial, final = 3.11156e-05 1.2803e-06 Final line search alpha, max atom move = 1 1.2803e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.033 | 39.033 | 39.033 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99123 | 0.99123 | 0.99123 | 0.0 | 2.28 Output | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.01 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.29 Other | | 3.336 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010013 -0.006573962 -0.006573962 -0.0021513218 -0.0041845378 0.0047057952 -0.0069752229 -0.006573962 0 1010100 -0.0065739724 -0.0065739724 -9.5143619e-07 -2.2073292e-05 2.7475177e-05 -8.256194e-06 -0.0065739724 0 1010200 -0.0065739792 -0.0065739792 -9.445108e-07 8.2067641e-07 -1.6113111e-06 -2.0428977e-06 -0.0065739792 0 1010300 -0.0065739859 -0.0065739859 -9.2692573e-07 8.7621445e-07 -1.6554883e-06 -2.0015034e-06 -0.0065739859 0 1010400 -0.0065739924 -0.0065739924 -9.0996855e-07 8.6140383e-07 -1.6276241e-06 -1.9636853e-06 -0.0065739924 0 1010500 -0.0065739989 -0.0065739989 -8.9365763e-07 8.4663827e-07 -1.6002394e-06 -1.9273717e-06 -0.0065739989 0 1010600 -0.0065740052 -0.0065740052 -8.7796211e-07 8.3211628e-07 -1.5735121e-06 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-8.2712757e-07 -0.0065743612 0 1019700 -0.006574364 -0.006574364 -3.7950571e-07 2.1713286e-07 -5.3298106e-07 -8.2266894e-07 -0.006574364 0 1019800 -0.0065743668 -0.0065743668 -3.7742152e-07 2.1476466e-07 -5.2877008e-07 -8.1825913e-07 -0.0065743668 0 1019900 -0.0065743695 -0.0065743695 -3.7536068e-07 2.1244027e-07 -5.2462529e-07 -8.1389703e-07 -0.0065743695 0 1020000 -0.0065743722 -0.0065743722 -3.7332275e-07 2.1015873e-07 -5.2054526e-07 -8.0958171e-07 -0.0065743722 0 1020013 -0.0065743726 -0.0065743726 -3.7305947e-07 2.0986523e-07 -5.2001953e-07 -8.090241e-07 -0.0065743726 0 Loop time of 43.4902 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657396198115 -0.00657437257679 -0.00657437260407 Force two-norm initial, final = 2.61635e-05 5.22292e-06 Force max component initial, final = 1.84041e-05 1.0652e-06 Final line search alpha, max atom move = 1 1.0652e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90172 | 0.90172 | 0.90172 | 0.0 | 2.07 Output | 0.023798 | 0.023798 | 0.023798 | 0.0 | 0.05 Modify | 0.080153 | 0.080153 | 0.080153 | 0.0 | 0.18 Other | | 3.158 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020013 -0.0065748898 -0.0065748898 -0.00068890974 -0.0052345285 0.005226819 -0.0020590197 -0.0065748898 0 1020100 -0.0065748962 -0.0065748962 -4.2141509e-07 -3.0623964e-05 3.2131873e-05 -2.7721542e-06 -0.0065748962 0 1020200 -0.0065748994 -0.0065748994 -4.3285247e-07 -2.6437329e-07 -5.5184016e-08 -9.7900011e-07 -0.0065748994 0 1020300 -0.0065749026 -0.0065749026 -4.2922013e-07 -1.7562604e-07 -1.4210795e-07 -9.6992639e-07 -0.0065749026 0 1020400 -0.0065749058 -0.0065749058 -4.2563066e-07 -1.7382072e-07 -1.4128817e-07 -9.617831e-07 -0.0065749058 0 1020500 -0.006574909 -0.006574909 -4.2213172e-07 -1.7229645e-07 -1.4024914e-07 -9.5384957e-07 -0.006574909 0 1020600 -0.0065749121 -0.0065749121 -4.1871951e-07 -1.7080803e-07 -1.3923383e-07 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-0.0065751292 0 1029600 -0.0065751312 -0.0065751312 -2.5925866e-07 -1.0187539e-07 -8.9491749e-08 -5.8640885e-07 -0.0065751312 0 1029700 -0.0065751331 -0.0065751331 -2.5820191e-07 -1.0144293e-07 -8.9145168e-08 -5.8401762e-07 -0.0065751331 0 1029800 -0.0065751351 -0.0065751351 -2.5715294e-07 -1.0101406e-07 -8.8800945e-08 -5.8164381e-07 -0.0065751351 0 1029900 -0.006575137 -0.006575137 -2.5611164e-07 -1.0058871e-07 -8.8459042e-08 -5.7928717e-07 -0.006575137 0 1030000 -0.0065751389 -0.0065751389 -2.5507791e-07 -1.0016683e-07 -8.8119443e-08 -5.7694746e-07 -0.0065751389 0 1030013 -0.0065751392 -0.0065751392 -2.5494408e-07 -1.0011224e-07 -8.8075462e-08 -5.7664454e-07 -0.0065751392 0 Loop time of 43.7321 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065748898112 -0.00657513915551 -0.00657513917475 Force two-norm initial, final = 2.1051e-05 4.38559e-06 Force max component initial, final = 1.38089e-05 8.57168e-07 Final line search alpha, max atom move = 1 8.57168e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.277 | 39.277 | 39.277 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2414 | 1.2414 | 1.2414 | 0.0 | 2.84 Output | 0.0033584 | 0.0033584 | 0.0033584 | 0.0 | 0.01 Modify | 0.072054 | 0.072054 | 0.072054 | 0.0 | 0.16 Other | | 3.139 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030013 -0.0065745542 -0.0065745542 0.00077568523 0.0001155264 -0.00010466633 0.0023161956 -0.0065745542 0 1030100 -0.006574556 -0.006574556 -2.3289822e-07 -4.8162505e-07 -1.7646118e-06 1.5475422e-06 -0.006574556 0 1030200 -0.0065745578 -0.0065745578 -2.345603e-07 -7.4404276e-08 -8.0166605e-08 -5.4911001e-07 -0.0065745578 0 1030300 -0.0065745596 -0.0065745596 -2.3311413e-07 -7.5701636e-08 -7.7816233e-08 -5.4582453e-07 -0.0065745596 0 1030400 -0.0065745614 -0.0065745614 -2.3171734e-07 -7.5760185e-08 -7.7766001e-08 -5.4162583e-07 -0.0065745614 0 1030500 -0.0065745632 -0.0065745632 -2.3036715e-07 -7.5812345e-08 -7.7722381e-08 -5.3756671e-07 -0.0065745632 0 1030600 -0.0065745649 -0.0065745649 -2.2906078e-07 -7.5862413e-08 -7.7679726e-08 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-0.0065746961 -0.0065746961 -1.6715419e-07 -6.7958268e-08 -6.7191719e-08 -3.6631258e-07 -0.0065746961 0 1039700 -0.0065746973 -0.0065746973 -1.6666263e-07 -6.7798501e-08 -6.7029305e-08 -3.6516009e-07 -0.0065746973 0 1039800 -0.0065746985 -0.0065746985 -1.6617311e-07 -6.7638503e-08 -6.686684e-08 -3.6401399e-07 -0.0065746985 0 1039900 -0.0065746998 -0.0065746998 -1.6568563e-07 -6.747831e-08 -6.6704344e-08 -3.6287423e-07 -0.0065746998 0 1040000 -0.006574701 -0.006574701 -1.6520016e-07 -6.7317933e-08 -6.6541832e-08 -3.6174073e-07 -0.006574701 0 1040013 -0.0065747012 -0.0065747012 -1.651372e-07 -6.7297074e-08 -6.6520707e-08 -3.6159383e-07 -0.0065747012 0 Loop time of 43.6099 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657455418798 -0.00657470115134 -0.00657470116363 Force two-norm initial, final = 7.47325e-06 3.50563e-06 Force max component initial, final = 6.10982e-06 6.64795e-07 Final line search alpha, max atom move = 1 6.64795e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93472 | 0.93472 | 0.93472 | 0.0 | 2.14 Output | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.05 Modify | 0.010883 | 0.010883 | 0.010883 | 0.0 | 0.02 Other | | 3.475 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040013 -0.0065739446 -0.0065739446 0.00099352967 -0.0056820904 0.0056505159 0.0030121634 -0.0065739446 0 1040100 -0.0065739501 -0.0065739501 -1.3927138e-07 -3.505853e-05 3.2741255e-05 1.8994606e-06 -0.0065739501 0 1040200 -0.0065739514 -0.0065739514 -1.555918e-07 2.1046368e-07 -2.3178789e-07 -4.454512e-07 -0.0065739514 0 1040300 -0.0065739528 -0.0065739528 -1.5396621e-07 2.9469027e-07 -3.1827196e-07 -4.3831695e-07 -0.0065739528 0 1040400 -0.0065739541 -0.0065739541 -1.5239308e-07 2.8300454e-07 -3.0862852e-07 -4.3155526e-07 -0.0065739541 0 1040500 -0.0065739554 -0.0065739554 -1.5090857e-07 2.7139517e-07 -2.990215e-07 -4.2509937e-07 -0.0065739554 0 1040600 -0.0065739567 -0.0065739567 -1.49507e-07 2.601224e-07 -2.8971429e-07 -4.1892911e-07 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-1.0402551e-08 -2.5021213e-07 -0.0065740375 0 1048800 -0.0065740383 -0.0065740383 -1.1388991e-07 -8.2767727e-08 -9.5073839e-09 -2.4939461e-07 -0.0065740383 0 1048900 -0.0065740392 -0.0065740392 -1.1364721e-07 -8.3720935e-08 -8.635283e-09 -2.485854e-07 -0.0065740392 0 1049000 -0.00657404 -0.00657404 -1.1340488e-07 -8.4644763e-08 -7.7856242e-09 -2.4778424e-07 -0.00657404 0 1049100 -0.0065740409 -0.0065740409 -1.1316291e-07 -8.5540015e-08 -6.9577795e-09 -2.4699094e-07 -0.0065740409 0 1049200 -0.0065740417 -0.0065740417 -1.1292131e-07 -8.6407474e-08 -6.1511603e-09 -2.462053e-07 -0.0065740417 0 1049300 -0.0065740426 -0.0065740426 -1.1268007e-07 -8.7247908e-08 -5.365187e-09 -2.454271e-07 -0.0065740426 0 1049400 -0.0065740434 -0.0065740434 -1.1243917e-07 -8.8062048e-08 -4.5992877e-09 -2.4465618e-07 -0.0065740434 0 1049500 -0.0065740442 -0.0065740442 -1.1219863e-07 -8.8850619e-08 -3.8529359e-09 -2.4389233e-07 -0.0065740442 0 1049600 -0.0065740451 -0.0065740451 -1.1195845e-07 -8.9614333e-08 -3.1256029e-09 -2.4313541e-07 -0.0065740451 0 1049700 -0.0065740459 -0.0065740459 -1.1171861e-07 -9.0353857e-08 -2.4167519e-09 -2.4238521e-07 -0.0065740459 0 1049800 -0.0065740467 -0.0065740467 -1.1147911e-07 -9.1069853e-08 -1.7258966e-09 -2.4164159e-07 -0.0065740467 0 1049900 -0.0065740476 -0.0065740476 -1.1123997e-07 -9.1762975e-08 -1.0525585e-09 -2.4090439e-07 -0.0065740476 0 1050000 -0.0065740484 -0.0065740484 -1.1100118e-07 -9.243383e-08 -3.9625721e-10 -2.4017347e-07 -0.0065740484 0 1050013 -0.0065740485 -0.0065740485 -1.1097017e-07 -9.2519445e-08 -3.1216712e-10 -2.4007889e-07 -0.0065740485 0 Loop time of 43.5919 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657394457361 -0.00657404847483 -0.00657404848305 Force two-norm initial, final = 2.289e-05 2.86814e-06 Force max component initial, final = 1.49891e-05 5.40197e-07 Final line search alpha, max atom move = 1 5.40197e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.255 | 39.255 | 39.255 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73456 | 0.73456 | 0.73456 | 0.0 | 1.69 Output | 0.0033407 | 0.0033407 | 0.0033407 | 0.0 | 0.01 Modify | 0.067941 | 0.067941 | 0.067941 | 0.0 | 0.16 Other | | 3.531 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050013 -0.0065727177 -0.0065727177 0.0017272341 -0.0064856321 0.0055704533 0.0060968812 -0.0065727177 0 1050100 -0.0065727254 -0.0065727254 -1.2393525e-07 -3.6997711e-05 3.2481197e-05 4.1447087e-06 -0.0065727254 0 1050200 -0.0065727273 -0.0065727273 -1.3491367e-07 1.7143381e-06 -1.3432666e-06 -7.7581258e-07 -0.0065727273 0 1050300 -0.0065727291 -0.0065727291 -1.2939589e-07 1.7646995e-06 -1.404227e-06 -7.4866022e-07 -0.0065727291 0 1050400 -0.0065727309 -0.0065727309 -1.2424758e-07 1.7133154e-06 -1.3627799e-06 -7.2327829e-07 -0.0065727309 0 1050500 -0.0065727326 -0.0065727326 -1.1946767e-07 1.6631816e-06 -1.3223995e-06 -6.9918509e-07 -0.0065727326 0 1050600 -0.0065727343 -0.0065727343 -1.150312e-07 1.6145417e-06 -1.2833361e-06 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-1.8086374e-07 -0.0065728007 0 1058800 -0.0065728012 -0.0065728012 -6.3832776e-08 1.1676511e-07 -1.2861898e-07 -1.7964445e-07 -0.0065728012 0 1058900 -0.0065728018 -0.0065728018 -6.3834814e-08 1.1193032e-07 -1.249829e-07 -1.7845186e-07 -0.0065728018 0 1059000 -0.0065728023 -0.0065728023 -6.3835231e-08 1.0721528e-07 -1.2143588e-07 -1.772851e-07 -0.0065728023 0 1059100 -0.0065728029 -0.0065728029 -6.3833998e-08 1.0261673e-07 -1.1797542e-07 -1.761433e-07 -0.0065728029 0 1059200 -0.0065728034 -0.0065728034 -6.3831117e-08 9.8131475e-08 -1.1459914e-07 -1.7502568e-07 -0.0065728034 0 1059300 -0.006572804 -0.006572804 -6.382659e-08 9.3756431e-08 -1.1130474e-07 -1.7393147e-07 -0.006572804 0 1059400 -0.0065728045 -0.0065728045 -6.3820415e-08 8.9488614e-08 -1.0808995e-07 -1.7285991e-07 -0.0065728045 0 1059500 -0.006572805 -0.006572805 -6.3812583e-08 8.5325125e-08 -1.0495259e-07 -1.7181028e-07 -0.006572805 0 1059600 -0.0065728056 -0.0065728056 -6.38031e-08 8.1263132e-08 -1.0189054e-07 -1.7078189e-07 -0.0065728056 0 1059700 -0.0065728061 -0.0065728061 -6.3791983e-08 7.7299912e-08 -9.8901772e-08 -1.6977409e-07 -0.0065728061 0 1059800 -0.0065728066 -0.0065728066 -6.3779238e-08 7.3432791e-08 -9.5984272e-08 -1.6878623e-07 -0.0065728066 0 1059900 -0.0065728072 -0.0065728072 -6.3764876e-08 6.9659196e-08 -9.3136121e-08 -1.678177e-07 -0.0065728072 0 1060000 -0.0065728077 -0.0065728077 -6.3748902e-08 6.5976641e-08 -9.0355438e-08 -1.6686791e-07 -0.0065728077 0 1060013 -0.0065728078 -0.0065728078 -6.3746711e-08 6.5504464e-08 -8.9998815e-08 -1.6674578e-07 -0.0065728078 0 Loop time of 43.7976 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657271768758 -0.00657280775369 -0.00657280775896 Force two-norm initial, final = 2.80681e-05 2.29552e-06 Force max component initial, final = 1.71096e-05 4.32616e-07 Final line search alpha, max atom move = 1 4.32616e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1382 | 1.1382 | 1.1382 | 0.0 | 2.60 Output | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.05 Modify | 0.080133 | 0.080133 | 0.080133 | 0.0 | 0.18 Other | | 3.206 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060013 -0.0065710774 -0.0065710774 0.0022787033 -0.0056966064 0.0051860931 0.0073466233 -0.0065710774 0 1060100 -0.0065710856 -0.0065710856 -9.3792144e-08 -3.1620715e-05 2.7150315e-05 4.1890236e-06 -0.0065710856 0 1060200 -0.0065710883 -0.0065710883 -9.4882455e-08 3.6634699e-06 -2.6961406e-06 -1.2519767e-06 -0.0065710883 0 1060300 -0.0065710908 -0.0065710908 -8.6571972e-08 3.650383e-06 -2.7084682e-06 -1.2016306e-06 -0.0065710908 0 1060400 -0.0065710932 -0.0065710932 -7.8933562e-08 3.5472854e-06 -2.6291394e-06 -1.1549467e-06 -0.0065710932 0 1060500 -0.0065710956 -0.0065710956 -7.1914656e-08 3.44713e-06 -2.5522222e-06 -1.1106517e-06 -0.0065710956 0 1060600 -0.0065710978 -0.0065710978 -6.5470779e-08 3.3500753e-06 -2.4778905e-06 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-1.7051731e-07 -0.006571164 0 1068800 -0.0065711644 -0.0065711644 -2.403589e-08 4.1182913e-07 -3.1544642e-07 -1.6849038e-07 -0.0065711644 0 1068900 -0.0065711648 -0.0065711648 -2.4289221e-08 4.0231267e-07 -3.0866664e-07 -1.665137e-07 -0.0065711648 0 1069000 -0.0065711652 -0.0065711652 -2.4537048e-08 3.9302388e-07 -3.0204945e-07 -1.6458558e-07 -0.0065711652 0 1069100 -0.0065711656 -0.0065711656 -2.4779422e-08 3.8395646e-07 -2.9559027e-07 -1.6270445e-07 -0.0065711656 0 1069200 -0.0065711659 -0.0065711659 -2.5016415e-08 3.7510427e-07 -2.8928471e-07 -1.6086881e-07 -0.0065711659 0 1069300 -0.0065711663 -0.0065711663 -2.5248092e-08 3.6646142e-07 -2.8312847e-07 -1.5907723e-07 -0.0065711663 0 1069400 -0.0065711667 -0.0065711667 -2.5474513e-08 3.5802214e-07 -2.7711741e-07 -1.5732827e-07 -0.0065711667 0 1069500 -0.0065711671 -0.0065711671 -2.5695762e-08 3.4978086e-07 -2.7124752e-07 -1.5562062e-07 -0.0065711671 0 1069600 -0.0065711675 -0.0065711675 -2.5911902e-08 3.4173217e-07 -2.655149e-07 -1.5395297e-07 -0.0065711675 0 1069700 -0.0065711678 -0.0065711678 -2.6123016e-08 3.3387083e-07 -2.5991577e-07 -1.5232411e-07 -0.0065711678 0 1069800 -0.0065711682 -0.0065711682 -2.6329171e-08 3.2619175e-07 -2.5444647e-07 -1.5073279e-07 -0.0065711682 0 1069900 -0.0065711686 -0.0065711686 -2.6530445e-08 3.1868999e-07 -2.4910344e-07 -1.4917789e-07 -0.0065711686 0 1070000 -0.006571169 -0.006571169 -2.6726929e-08 3.1136076e-07 -2.4388326e-07 -1.4765829e-07 -0.006571169 0 1070013 -0.006571169 -0.006571169 -2.6752123e-08 3.1042039e-07 -2.4321348e-07 -1.4746328e-07 -0.006571169 0 Loop time of 43.7845 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065710773876 -0.00657116899963 -0.0065711690033 Force two-norm initial, final = 2.85986e-05 1.91449e-06 Force max component initial, final = 1.93828e-05 3.55725e-07 Final line search alpha, max atom move = 1 3.55725e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0358 | 1.0358 | 1.0358 | 0.0 | 2.37 Output | 0.044194 | 0.044194 | 0.044194 | 0.0 | 0.10 Modify | 0.047468 | 0.047468 | 0.047468 | 0.0 | 0.11 Other | | 3.194 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070013 -0.0065693817 -0.0065693817 0.002380317 -0.0049817622 0.004486497 0.0076362163 -0.0065693817 0 1070100 -0.0065693894 -0.0065693894 -6.816278e-09 -2.5739518e-05 2.1770529e-05 3.9485406e-06 -0.0065693894 0 1070200 -0.0065693923 -0.0065693923 -2.6392744e-09 5.1110048e-06 -3.5812731e-06 -1.5376495e-06 -0.0065693923 0 1070300 -0.0065693951 -0.0065693951 4.4096107e-09 5.0463175e-06 -3.5569371e-06 -1.4761515e-06 -0.0065693951 0 1070400 -0.0065693977 -0.0065693977 1.0748228e-08 4.9053863e-06 -3.4539793e-06 -1.4191623e-06 -0.0065693977 0 1070500 -0.0065694002 -0.0065694002 1.6457518e-08 4.7687029e-06 -3.3542968e-06 -1.3650336e-06 -0.0065694002 0 1070600 -0.0065694025 -0.0065694025 2.1586029e-08 4.636344e-06 -3.2579967e-06 -1.3135892e-06 -0.0065694025 0 1070700 -0.0065694048 -0.0065694048 2.6178752e-08 4.5081612e-06 -3.1649489e-06 -1.2646761e-06 -0.0065694048 0 1070800 -0.006569407 -0.006569407 3.0277409e-08 4.3840112e-06 -3.0750284e-06 -1.2181506e-06 -0.006569407 0 1070900 -0.006569409 -0.006569409 3.3920706e-08 4.2637557e-06 -2.9881155e-06 -1.1738781e-06 -0.006569409 0 1071000 -0.006569411 -0.006569411 3.7144564e-08 4.1472617e-06 -2.9040959e-06 -1.1317321e-06 -0.006569411 0 1071100 -0.0065694129 -0.0065694129 3.9982277e-08 4.0344008e-06 -2.8228599e-06 -1.0915941e-06 -0.0065694129 0 1071200 -0.0065694147 -0.0065694147 4.2464728e-08 3.9250496e-06 -2.7443028e-06 -1.0533526e-06 -0.0065694147 0 1071300 -0.0065694165 -0.0065694165 4.4620555e-08 3.8190891e-06 -2.6683243e-06 -1.0169031e-06 -0.0065694165 0 1071400 -0.0065694181 -0.0065694181 4.6476299e-08 3.7164044e-06 -2.5948283e-06 -9.8214722e-07 -0.0065694181 0 1071500 -0.0065694198 -0.0065694198 4.8056563e-08 3.616885e-06 -2.5237226e-06 -9.4899271e-07 -0.0065694198 0 1071600 -0.0065694213 -0.0065694213 4.9384148e-08 3.5204243e-06 -2.454919e-06 -9.1735279e-07 -0.0065694213 0 1071700 -0.0065694228 -0.0065694228 5.0480172e-08 3.4269195e-06 -2.3883331e-06 -8.8714589e-07 -0.0065694228 0 1071800 -0.0065694242 -0.0065694242 5.1364194e-08 3.3362716e-06 -2.3238837e-06 -8.5829531e-07 -0.0065694242 0 1071900 -0.0065694256 -0.0065694256 5.2054347e-08 3.2483851e-06 -2.2614931e-06 -8.3072891e-07 -0.0065694256 0 1072000 -0.0065694269 -0.0065694269 5.256739e-08 3.1631678e-06 -2.2010868e-06 -8.0437881e-07 -0.0065694269 0 1072100 -0.0065694281 -0.0065694281 5.2918859e-08 3.080531e-06 -2.1425933e-06 -7.7918115e-07 -0.0065694281 0 1072200 -0.0065694294 -0.0065694294 5.3123117e-08 3.000389e-06 -2.0859439e-06 -7.5507577e-07 -0.0065694294 0 1072300 -0.0065694305 -0.0065694305 5.3193443e-08 2.9226591e-06 -2.0310727e-06 -7.320061e-07 -0.0065694305 0 1072400 -0.0065694317 -0.0065694317 5.3142153e-08 2.8472617e-06 -1.9779165e-06 -7.0991876e-07 -0.0065694317 0 1072500 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4.0057495e-08 1.7699666e-06 -1.2255045e-06 -4.2428968e-07 -0.0065694478 0 1074400 -0.0065694484 -0.0065694484 3.9107701e-08 1.7281413e-06 -1.1965475e-06 -4.1427074e-07 -0.0065694484 0 1074500 -0.006569449 -0.006569449 3.8155048e-08 1.6874889e-06 -1.1684197e-06 -4.0460408e-07 -0.006569449 0 1074600 -0.0065694496 -0.0065694496 3.7201422e-08 1.6479725e-06 -1.141094e-06 -3.9527425e-07 -0.0065694496 0 1074700 -0.0065694502 -0.0065694502 3.6248561e-08 1.6095566e-06 -1.1145443e-06 -3.8626659e-07 -0.0065694502 0 1074800 -0.0065694508 -0.0065694508 3.5298018e-08 1.5722067e-06 -1.0887455e-06 -3.7756721e-07 -0.0065694508 0 1074900 -0.0065694514 -0.0065694514 3.4351197e-08 1.5358898e-06 -1.0636733e-06 -3.6916289e-07 -0.0065694514 0 1075000 -0.0065694519 -0.0065694519 3.3409371e-08 1.5005736e-06 -1.0393044e-06 -3.610411e-07 -0.0065694519 0 1075100 -0.0065694525 -0.0065694525 3.2473681e-08 1.4662271e-06 -1.0156161e-06 -3.5318991e-07 -0.0065694525 0 1075200 -0.006569453 -0.006569453 3.1545164e-08 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-0.0065694707 1.6030365e-09 5.5228258e-07 -3.8890176e-07 -1.585717e-07 -0.0065694707 0 1079900 -0.006569471 -0.006569471 1.2130628e-09 5.4207429e-07 -3.8193158e-07 -1.5650352e-07 -0.006569471 0 1080000 -0.0065694713 -0.0065694713 8.315599e-10 5.320946e-07 -3.7511778e-07 -1.5448214e-07 -0.0065694713 0 1080013 -0.0065694713 -0.0065694713 7.8257273e-10 5.308137e-07 -3.7424325e-07 -1.5422274e-07 -0.0065694713 0 Loop time of 43.6815 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656938171726 -0.00656947133808 -0.00656947134095 Force two-norm initial, final = 2.73966e-05 1.69548e-06 Force max component initial, final = 2.01495e-05 2.88946e-07 Final line search alpha, max atom move = 1 2.88946e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.721 | 39.721 | 39.721 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93435 | 0.93435 | 0.93435 | 0.0 | 2.14 Output | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.10 Modify | 0.031231 | 0.031231 | 0.031231 | 0.0 | 0.07 Other | | 2.951 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080013 -0.0065676512 -0.0065676512 0.0024801834 -0.0036987305 0.0036796838 0.007459597 -0.0065676512 0 1080100 -0.0065676574 -0.0065676574 9.7663008e-08 -1.8563195e-05 1.5179633e-05 3.6765509e-06 -0.0065676574 0 1080200 -0.0065676599 -0.0065676599 1.0137667e-07 5.6667832e-06 -3.8148538e-06 -1.5477994e-06 -0.0065676599 0 1080300 -0.0065676624 -0.0065676624 1.0469205e-07 5.5715027e-06 -3.7681149e-06 -1.4893117e-06 -0.0065676624 0 1080400 -0.0065676647 -0.0065676647 1.0747225e-07 5.4188e-06 -3.6616407e-06 -1.4347425e-06 -0.0065676647 0 1080500 -0.0065676669 -0.0065676669 1.0980023e-07 5.2707925e-06 -3.5585844e-06 -1.3828074e-06 -0.0065676669 0 1080600 -0.006567669 -0.006567669 1.1171471e-07 5.127489e-06 -3.4589969e-06 -1.333348e-06 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2.0784372e-08 6.9841771e-07 -4.6729599e-07 -1.6876861e-07 -0.0065677306 0 1089900 -0.0065677309 -0.0065677309 2.0269574e-08 6.8709925e-07 -4.5982134e-07 -1.6646918e-07 -0.0065677309 0 1090000 -0.0065677311 -0.0065677311 1.9765845e-08 6.7602696e-07 -4.5250956e-07 -1.6421987e-07 -0.0065677311 0 1090013 -0.0065677312 -0.0065677312 1.9701156e-08 6.746053e-07 -4.5157076e-07 -1.6393106e-07 -0.0065677312 0 Loop time of 43.935 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656765119869 -0.00656773117617 -0.00656773117864 Force two-norm initial, final = 2.45997e-05 1.57293e-06 Force max component initial, final = 1.96862e-05 2.55742e-07 Final line search alpha, max atom move = 1 2.55742e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91306 | 0.91306 | 0.91306 | 0.0 | 2.08 Output | 0.0032728 | 0.0032728 | 0.0032728 | 0.0 | 0.01 Modify | 0.067922 | 0.067922 | 0.067922 | 0.0 | 0.15 Other | | 3.318 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090013 -0.0065663046 -0.0065663046 0.0019618089 -0.0026984959 0.0026967081 0.0058872145 -0.0065663046 0 1090100 -0.0065663084 -0.0065663084 1.7220814e-07 -1.2649346e-05 1.0323872e-05 2.8420984e-06 -0.0065663084 0 1090200 -0.0065663102 -0.0065663102 1.7453089e-07 5.0833889e-06 -3.3110839e-06 -1.2487124e-06 -0.0065663102 0 1090300 -0.0065663119 -0.0065663119 1.7367812e-07 4.9912952e-06 -3.2651127e-06 -1.2051481e-06 -0.0065663119 0 1090400 -0.0065663135 -0.0065663135 1.7256592e-07 4.8581354e-06 -3.175999e-06 -1.1644387e-06 -0.0065663135 0 1090500 -0.006566315 -0.006566315 1.712591e-07 4.7290541e-06 -3.0896947e-06 -1.1255821e-06 -0.006566315 0 1090600 -0.0065663165 -0.0065663165 1.6977904e-07 4.6040359e-06 -3.0062285e-06 -1.0884703e-06 -0.0065663165 0 1090700 -0.0065663179 -0.0065663179 1.6814526e-07 4.4829408e-06 -2.9254949e-06 -1.0530101e-06 -0.0065663179 0 1090800 -0.0065663193 -0.0065663193 1.6637567e-07 4.3656338e-06 -2.8473928e-06 -1.0191139e-06 -0.0065663193 0 1090900 -0.0065663206 -0.0065663206 1.6448675e-07 4.2519846e-06 -2.7718251e-06 -9.8669921e-07 -0.0065663206 0 1091000 -0.0065663219 -0.0065663219 1.6249356e-07 4.1418679e-06 -2.6986988e-06 -9.5568846e-07 -0.0065663219 0 1091100 -0.0065663231 -0.0065663231 1.6040996e-07 4.0351631e-06 -2.6279246e-06 -9.2600863e-07 -0.0065663231 0 1091200 -0.0065663242 -0.0065663242 1.5824861e-07 3.9317538e-06 -2.5594169e-06 -8.9759107e-07 -0.0065663242 0 1091300 -0.0065663253 -0.0065663253 1.5602109e-07 3.831528e-06 -2.4930937e-06 -8.7037102e-07 -0.0065663253 0 1091400 -0.0065663264 -0.0065663264 1.53738e-07 3.7343776e-06 -2.4288761e-06 -8.4428751e-07 -0.0065663264 0 1091500 -0.0065663274 -0.0065663274 1.5140903e-07 3.6401986e-06 -2.3666884e-06 -8.1928311e-07 -0.0065663274 0 1091600 -0.0065663284 -0.0065663284 1.49043e-07 3.5488908e-06 -2.3064581e-06 -7.9530367e-07 -0.0065663284 0 1091700 -0.0065663294 -0.0065663294 1.4664795e-07 3.4603574e-06 -2.2481154e-06 -7.7229813e-07 -0.0065663294 0 1091800 -0.0065663303 -0.0065663303 1.442312e-07 3.3745053e-06 -2.1915934e-06 -7.5021831e-07 -0.0065663303 0 1091900 -0.0065663312 -0.0065663312 1.4179939e-07 3.2912447e-06 -2.1368278e-06 -7.290188e-07 -0.0065663312 0 1092000 -0.0065663321 -0.0065663321 1.3935859e-07 3.210489e-06 -2.0837566e-06 -7.0865665e-07 -0.0065663321 0 1092100 -0.006566333 -0.006566333 1.3691424e-07 3.1321547e-06 -2.0323206e-06 -6.8909141e-07 -0.006566333 0 1092200 -0.0065663338 -0.0065663338 1.3447127e-07 3.0561613e-06 -1.9824626e-06 -6.7028482e-07 -0.0065663338 0 1092300 -0.0065663346 -0.0065663346 1.3203416e-07 2.982431e-06 -1.9341278e-06 -6.5220073e-07 -0.0065663346 0 1092400 -0.0065663353 -0.0065663353 1.2960691e-07 2.9108891e-06 -1.8872634e-06 -6.3480499e-07 -0.0065663353 0 1092500 -0.0065663361 -0.0065663361 1.2719312e-07 2.8414633e-06 -1.8418186e-06 -6.1806531e-07 -0.0065663361 0 1092600 -0.0065663368 -0.0065663368 1.2479604e-07 2.7740839e-06 -1.7977446e-06 -6.0195114e-07 -0.0065663368 0 1092700 -0.0065663375 -0.0065663375 1.2241852e-07 2.7086837e-06 -1.7549945e-06 -5.8643359e-07 -0.0065663375 0 1092800 -0.0065663382 -0.0065663382 1.2006313e-07 2.6451978e-06 -1.7135231e-06 -5.7148531e-07 -0.0065663382 0 1092900 -0.0065663388 -0.0065663388 1.1773214e-07 2.5835637e-06 -1.6732869e-06 -5.570804e-07 -0.0065663388 0 1093000 -0.0065663395 -0.0065663395 1.1542755e-07 2.523721e-06 -1.634244e-06 -5.4319434e-07 -0.0065663395 0 1093100 -0.0065663401 -0.0065663401 1.1315111e-07 2.4656114e-06 -1.5963541e-06 -5.2980391e-07 -0.0065663401 0 1093200 -0.0065663407 -0.0065663407 1.1090433e-07 2.4091786e-06 -1.5595786e-06 -5.1688708e-07 -0.0065663407 0 1093300 -0.0065663413 -0.0065663413 1.0868854e-07 2.3543685e-06 -1.5238799e-06 -5.0442295e-07 -0.0065663413 0 1093400 -0.0065663419 -0.0065663419 1.0650486e-07 2.3011286e-06 -1.4892222e-06 -4.9239176e-07 -0.0065663419 0 1093500 -0.0065663424 -0.0065663424 1.0435426e-07 2.2494083e-06 -1.4555708e-06 -4.807747e-07 -0.0065663424 0 1093600 -0.006566343 -0.006566343 1.0223752e-07 2.1991588e-06 -1.4228923e-06 -4.6955394e-07 -0.006566343 0 1093700 -0.0065663435 -0.0065663435 1.0015528e-07 2.150333e-06 -1.3911546e-06 -4.5871256e-07 -0.0065663435 0 1093800 -0.006566344 -0.006566344 9.8108078e-08 2.1028853e-06 -1.3603266e-06 -4.4823448e-07 -0.006566344 0 1093900 -0.0065663446 -0.0065663446 9.6096306e-08 2.0567719e-06 -1.3303785e-06 -4.3810442e-07 -0.0065663446 0 1094000 -0.0065663451 -0.0065663451 9.4120237e-08 2.0119501e-06 -1.3012815e-06 -4.2830788e-07 -0.0065663451 0 1094100 -0.0065663455 -0.0065663455 9.2180097e-08 1.9683792e-06 -1.2730079e-06 -4.1883101e-07 -0.0065663455 0 1094200 -0.006566346 -0.006566346 9.0275946e-08 1.9260194e-06 -1.2455308e-06 -4.0966074e-07 -0.006566346 0 1094300 -0.0065663465 -0.0065663465 8.840783e-08 1.8848325e-06 -1.2188245e-06 -4.0078453e-07 -0.0065663465 0 1094400 -0.0065663469 -0.0065663469 8.6575683e-08 1.8447817e-06 -1.1928641e-06 -3.9219051e-07 -0.0065663469 0 1094500 -0.0065663474 -0.0065663474 8.4779377e-08 1.8058311e-06 -1.1676256e-06 -3.8386737e-07 -0.0065663474 0 1094600 -0.0065663478 -0.0065663478 8.3018739e-08 1.7679463e-06 -1.1430858e-06 -3.7580432e-07 -0.0065663478 0 1094700 -0.0065663483 -0.0065663483 8.129354e-08 1.7310941e-06 -1.1192224e-06 -3.6799108e-07 -0.0065663483 0 1094800 -0.0065663487 -0.0065663487 7.9603492e-08 1.6952422e-06 -1.0960139e-06 -3.6041787e-07 -0.0065663487 0 1094900 -0.0065663491 -0.0065663491 7.7948276e-08 1.6603595e-06 -1.0734394e-06 -3.5307535e-07 -0.0065663491 0 1095000 -0.0065663495 -0.0065663495 7.6327522e-08 1.626416e-06 -1.0514788e-06 -3.4595461e-07 -0.0065663495 0 1095100 -0.0065663499 -0.0065663499 7.4740846e-08 1.5933826e-06 -1.0301129e-06 -3.3904716e-07 -0.0065663499 0 1095200 -0.0065663503 -0.0065663503 7.3187821e-08 1.5612312e-06 -1.0093228e-06 -3.3234491e-07 -0.0065663503 0 1095300 -0.0065663507 -0.0065663507 7.1667993e-08 1.5299347e-06 -9.8909061e-07 -3.2584011e-07 -0.0065663507 0 1095400 -0.0065663511 -0.0065663511 7.0180898e-08 1.4994668e-06 -9.6939879e-07 -3.1952536e-07 -0.0065663511 0 1095500 -0.0065663514 -0.0065663514 6.8726048e-08 1.4698023e-06 -9.5023055e-07 -3.133936e-07 -0.0065663514 0 1095600 -0.0065663518 -0.0065663518 6.730293e-08 1.4409165e-06 -9.3156962e-07 -3.0743809e-07 -0.0065663518 0 1095700 -0.0065663521 -0.0065663521 6.5911028e-08 1.4127858e-06 -9.134003e-07 -3.0165237e-07 -0.0065663521 0 1095800 -0.0065663525 -0.0065663525 6.4549813e-08 1.3853872e-06 -8.9570743e-07 -2.9603028e-07 -0.0065663525 0 1095900 -0.0065663528 -0.0065663528 6.3218754e-08 1.3586985e-06 -8.7847635e-07 -2.905659e-07 -0.0065663528 0 1096000 -0.0065663532 -0.0065663532 6.1917287e-08 1.3326984e-06 -8.616929e-07 -2.8525362e-07 -0.0065663532 0 1096100 -0.0065663535 -0.0065663535 6.0644868e-08 1.307366e-06 -8.4534343e-07 -2.8008801e-07 -0.0065663535 0 1096200 -0.0065663539 -0.0065663539 5.9400949e-08 1.2826814e-06 -8.294147e-07 -2.7506389e-07 -0.0065663539 0 1096300 -0.0065663542 -0.0065663542 5.8184975e-08 1.2586252e-06 -8.1389394e-07 -2.7017631e-07 -0.0065663542 0 1096400 -0.0065663545 -0.0065663545 5.6996386e-08 1.2351784e-06 -7.987688e-07 -2.654205e-07 -0.0065663545 0 1096500 -0.0065663548 -0.0065663548 5.5834618e-08 1.2123232e-06 -7.8402736e-07 -2.6079194e-07 -0.0065663548 0 1096600 -0.0065663551 -0.0065663551 5.4699122e-08 1.1900417e-06 -7.6965807e-07 -2.5628625e-07 -0.0065663551 0 1096700 -0.0065663554 -0.0065663554 5.3589347e-08 1.1683171e-06 -7.556498e-07 -2.5189926e-07 -0.0065663554 0 1096800 -0.0065663557 -0.0065663557 5.2504744e-08 1.1471329e-06 -7.4199175e-07 -2.4762694e-07 -0.0065663557 0 1096900 -0.006566356 -0.006566356 5.1444763e-08 1.1264732e-06 -7.286735e-07 -2.4346545e-07 -0.006566356 0 1097000 -0.0065663563 -0.0065663563 5.0408869e-08 1.1063227e-06 -7.1568496e-07 -2.3941109e-07 -0.0065663563 0 1097100 -0.0065663566 -0.0065663566 4.9396531e-08 1.0866663e-06 -7.0301638e-07 -2.3546031e-07 -0.0065663566 0 1097200 -0.0065663569 -0.0065663569 4.8407207e-08 1.0674897e-06 -6.9065834e-07 -2.316097e-07 -0.0065663569 0 1097300 -0.0065663572 -0.0065663572 4.7440405e-08 1.0487789e-06 -6.7860169e-07 -2.2785599e-07 -0.0065663572 0 1097400 -0.0065663575 -0.0065663575 4.6495576e-08 1.0305204e-06 -6.6683763e-07 -2.2419604e-07 -0.0065663575 0 1097500 -0.0065663577 -0.0065663577 4.5572237e-08 1.0127011e-06 -6.553576e-07 -2.2062681e-07 -0.0065663577 0 1097600 -0.006566358 -0.006566358 4.4669878e-08 9.953084e-07 -6.4415334e-07 -2.1714542e-07 -0.006566358 0 1097700 -0.0065663583 -0.0065663583 4.3788015e-08 9.7832996e-07 -6.3321686e-07 -2.1374905e-07 -0.0065663583 0 1097800 -0.0065663585 -0.0065663585 4.2926155e-08 9.6175395e-07 -6.2254043e-07 -2.1043505e-07 -0.0065663585 0 1097900 -0.0065663588 -0.0065663588 4.208383e-08 9.4556883e-07 -6.1211655e-07 -2.0720079e-07 -0.0065663588 0 1098000 -0.006566359 -0.006566359 4.1260575e-08 9.2976349e-07 -6.0193796e-07 -2.0404381e-07 -0.006566359 0 1098100 -0.0065663593 -0.0065663593 4.0455936e-08 9.1432715e-07 -5.9199765e-07 -2.0096169e-07 -0.0065663593 0 1098200 -0.0065663596 -0.0065663596 3.9669453e-08 8.9924935e-07 -5.8228884e-07 -1.9795216e-07 -0.0065663596 0 1098300 -0.0065663598 -0.0065663598 3.8900693e-08 8.8451998e-07 -5.7280493e-07 -1.9501297e-07 -0.0065663598 0 1098400 -0.00656636 -0.00656636 3.8149224e-08 8.7012924e-07 -5.6353957e-07 -1.92142e-07 -0.00656636 0 1098500 -0.0065663603 -0.0065663603 3.7414625e-08 8.5606762e-07 -5.5448659e-07 -1.8933716e-07 -0.0065663603 0 1098600 -0.0065663605 -0.0065663605 3.6696478e-08 8.4232596e-07 -5.4564002e-07 -1.865965e-07 -0.0065663605 0 1098700 -0.0065663608 -0.0065663608 3.5994396e-08 8.2889531e-07 -5.3699406e-07 -1.8391807e-07 -0.0065663608 0 1098800 -0.006566361 -0.006566361 3.5307955e-08 8.1576705e-07 -5.2854313e-07 -1.8130006e-07 -0.006566361 0 1098900 -0.0065663612 -0.0065663612 3.4636786e-08 8.029328e-07 -5.2028178e-07 -1.7874066e-07 -0.0065663612 0 1099000 -0.0065663615 -0.0065663615 3.3980517e-08 7.9038447e-07 -5.1220477e-07 -1.7623815e-07 -0.0065663615 0 1099100 -0.0065663617 -0.0065663617 3.3338762e-08 7.7811419e-07 -5.0430701e-07 -1.737909e-07 -0.0065663617 0 1099200 -0.0065663619 -0.0065663619 3.271116e-08 7.6611433e-07 -4.9658355e-07 -1.7139729e-07 -0.0065663619 0 1099300 -0.0065663621 -0.0065663621 3.2097371e-08 7.5437753e-07 -4.8902962e-07 -1.690558e-07 -0.0065663621 0 1099400 -0.0065663623 -0.0065663623 3.1497042e-08 7.4289662e-07 -4.8164058e-07 -1.6676491e-07 -0.0065663623 0 1099500 -0.0065663626 -0.0065663626 3.0909836e-08 7.3166466e-07 -4.7441194e-07 -1.6452321e-07 -0.0065663626 0 1099600 -0.0065663628 -0.0065663628 3.0335428e-08 7.2067493e-07 -4.6733935e-07 -1.6232929e-07 -0.0065663628 0 1099700 -0.006566363 -0.006566363 2.9773491e-08 7.0992088e-07 -4.6041859e-07 -1.6018182e-07 -0.006566363 0 1099800 -0.0065663632 -0.0065663632 2.9223733e-08 6.9939623e-07 -4.5364556e-07 -1.5807947e-07 -0.0065663632 0 1099900 -0.0065663634 -0.0065663634 2.8685818e-08 6.8909482e-07 -4.4701631e-07 -1.5602105e-07 -0.0065663634 0 1100000 -0.0065663636 -0.0065663636 2.8159469e-08 6.790107e-07 -4.40527e-07 -1.5400529e-07 -0.0065663636 0 1100013 -0.0065663636 -0.0065663636 2.8091882e-08 6.7771542e-07 -4.3969347e-07 -1.537463e-07 -0.0065663636 0 Loop time of 43.8754 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656630459305 -0.00656636364286 -0.00656636364491 Force two-norm initial, final = 1.90274e-05 1.43118e-06 Force max component initial, final = 1.5539e-05 2.64711e-07 Final line search alpha, max atom move = 1 2.64711e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94844 | 0.94844 | 0.94844 | 0.0 | 2.16 Output | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.05 Modify | 0.071774 | 0.071774 | 0.071774 | 0.0 | 0.16 Other | | 3.347 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100013 -0.0065654486 -0.0065654486 0.0012691577 -0.0016643979 0.0016676679 0.0038042033 -0.0065654486 0 1100100 -0.0065654503 -0.0065654503 1.779989e-07 -7.3150567e-06 6.0016327e-06 1.8474207e-06 -0.0065654503 0 1100200 -0.0065654512 -0.0065654512 1.7853466e-07 3.6476037e-06 -2.3180834e-06 -7.9391639e-07 -0.0065654512 0 1100300 -0.0065654521 -0.0065654521 1.7547798e-07 3.5811774e-06 -2.2853814e-06 -7.6936212e-07 -0.0065654521 0 1100400 -0.0065654529 -0.0065654529 1.7238034e-07 3.4897124e-06 -2.2262052e-06 -7.4636618e-07 -0.0065654529 0 1100500 -0.0065654537 -0.0065654537 1.6928029e-07 3.4009899e-06 -2.168826e-06 -7.2432309e-07 -0.0065654537 0 1100600 -0.0065654545 -0.0065654545 1.6618421e-07 3.3149947e-06 -2.1132621e-06 -7.0317999e-07 -0.0065654545 0 1100700 -0.0065654552 -0.0065654552 1.630978e-07 3.2316349e-06 -2.0594492e-06 -6.828923e-07 -0.0065654552 0 1100800 -0.006565456 -0.006565456 1.6002618e-07 3.150822e-06 -2.0073255e-06 -6.6341794e-07 -0.006565456 0 1100900 -0.0065654567 -0.0065654567 1.5697389e-07 3.0724702e-06 -1.9568313e-06 -6.4471726e-07 -0.0065654567 0 1101000 -0.0065654573 -0.0065654573 1.5394503e-07 2.9964973e-06 -1.9079095e-06 -6.2675276e-07 -0.0065654573 0 1101100 -0.006565458 -0.006565458 1.5094323e-07 2.9228236e-06 -1.8605049e-06 -6.0948907e-07 -0.006565458 0 1101200 -0.0065654586 -0.0065654586 1.4797171e-07 2.8513725e-06 -1.8145647e-06 -5.9289275e-07 -0.0065654586 0 1101300 -0.0065654592 -0.0065654592 1.450333e-07 2.7820701e-06 -1.7700379e-06 -5.769322e-07 -0.0065654592 0 1101400 -0.0065654598 -0.0065654598 1.4213051e-07 2.7148448e-06 -1.7268758e-06 -5.6157753e-07 -0.0065654598 0 1101500 -0.0065654604 -0.0065654604 1.3926549e-07 2.649628e-06 -1.685031e-06 -5.4680049e-07 -0.0065654604 0 1101600 -0.0065654609 -0.0065654609 1.3644014e-07 2.5863533e-06 -1.6444585e-06 -5.3257436e-07 -0.0065654609 0 1101700 -0.0065654615 -0.0065654615 1.3365606e-07 2.5249565e-06 -1.6051145e-06 -5.1887382e-07 -0.0065654615 0 1101800 -0.006565462 -0.006565462 1.3091462e-07 2.4653759e-06 -1.5669571e-06 -5.0567492e-07 -0.006565462 0 1101900 -0.0065654625 -0.0065654625 1.2821696e-07 2.4075519e-06 -1.529946e-06 -4.92955e-07 -0.0065654625 0 1102000 -0.006565463 -0.006565463 1.2556404e-07 2.3514269e-06 -1.4940422e-06 -4.8069254e-07 -0.006565463 0 1102100 -0.0065654635 -0.0065654635 1.229566e-07 2.2969453e-06 -1.4592084e-06 -4.6886718e-07 -0.0065654635 0 1102200 -0.006565464 -0.006565464 1.2039525e-07 2.2440537e-06 -1.4254084e-06 -4.574596e-07 -0.006565464 0 1102300 -0.0065654644 -0.0065654644 1.1788041e-07 2.1927002e-06 -1.3926075e-06 -4.4645148e-07 -0.0065654644 0 1102400 -0.0065654649 -0.0065654649 1.1541238e-07 2.142835e-06 -1.3607724e-06 -4.3582546e-07 -0.0065654649 0 1102500 -0.0065654653 -0.0065654653 1.1299133e-07 2.0944097e-06 -1.3298707e-06 -4.2556503e-07 -0.0065654653 0 1102600 -0.0065654658 -0.0065654658 1.1061732e-07 2.047378e-06 -1.2998715e-06 -4.1565455e-07 -0.0065654658 0 1102700 -0.0065654662 -0.0065654662 1.082903e-07 2.0016947e-06 -1.2707447e-06 -4.0607912e-07 -0.0065654662 0 1102800 -0.0065654666 -0.0065654666 1.0601015e-07 1.9573167e-06 -1.2424616e-06 -3.9682463e-07 -0.0065654666 0 1102900 -0.006565467 -0.006565467 1.0377662e-07 1.9142019e-06 -1.2149944e-06 -3.8787764e-07 -0.006565467 0 1103000 -0.0065654674 -0.0065654674 1.0158944e-07 1.87231e-06 -1.1883163e-06 -3.7922538e-07 -0.0065654674 0 1103100 -0.0065654677 -0.0065654677 9.9448238e-08 1.8316018e-06 -1.1624014e-06 -3.7085572e-07 -0.0065654677 0 1103200 -0.0065654681 -0.0065654681 9.7352597e-08 1.7920397e-06 -1.1372248e-06 -3.6275708e-07 -0.0065654681 0 1103300 -0.0065654685 -0.0065654685 9.530204e-08 1.7535872e-06 -1.1127625e-06 -3.5491849e-07 -0.0065654685 0 1103400 -0.0065654688 -0.0065654688 9.329605e-08 1.716209e-06 -1.0889914e-06 -3.4732946e-07 -0.0065654688 0 1103500 -0.0065654692 -0.0065654692 9.1334071e-08 1.6798713e-06 -1.065889e-06 -3.3998003e-07 -0.0065654692 0 1103600 -0.0065654695 -0.0065654695 8.9415503e-08 1.6445411e-06 -1.0434339e-06 -3.3286068e-07 -0.0065654695 0 1103700 -0.0065654699 -0.0065654699 8.7539728e-08 1.6101867e-06 -1.0216051e-06 -3.2596236e-07 -0.0065654699 0 1103800 -0.0065654702 -0.0065654702 8.5706091e-08 1.5767774e-06 -1.0003827e-06 -3.1927644e-07 -0.0065654702 0 1103900 -0.0065654705 -0.0065654705 8.391392e-08 1.5442837e-06 -9.7974727e-07 -3.1279469e-07 -0.0065654705 0 1104000 -0.0065654708 -0.0065654708 8.2162515e-08 1.5126769e-06 -9.5968008e-07 -3.0650926e-07 -0.0065654708 0 1104100 -0.0065654711 -0.0065654711 8.045118e-08 1.4819293e-06 -9.401631e-07 -3.0041262e-07 -0.0065654711 0 1104200 -0.0065654714 -0.0065654714 7.8779191e-08 1.4520141e-06 -9.2117893e-07 -2.9449763e-07 -0.0065654714 0 1104300 -0.0065654717 -0.0065654717 7.7145818e-08 1.4229056e-06 -9.0271072e-07 -2.8875747e-07 -0.0065654717 0 1104400 -0.006565472 -0.006565472 7.5550329e-08 1.3945788e-06 -8.8474226e-07 -2.8318557e-07 -0.006565472 0 1104500 -0.0065654723 -0.0065654723 7.3991971e-08 1.3670095e-06 -8.6725786e-07 -2.7777572e-07 -0.0065654723 0 1104600 -0.0065654726 -0.0065654726 7.2470013e-08 1.3401743e-06 -8.5024236e-07 -2.7252195e-07 -0.0065654726 0 1104700 -0.0065654729 -0.0065654729 7.0983704e-08 1.3140508e-06 -8.3368115e-07 -2.6741854e-07 -0.0065654729 0 1104800 -0.0065654732 -0.0065654732 6.95323e-08 1.2886171e-06 -8.1756011e-07 -2.6246005e-07 -0.0065654732 0 1104900 -0.0065654734 -0.0065654734 6.8115072e-08 1.263852e-06 -8.0186557e-07 -2.5764123e-07 -0.0065654734 0 1105000 -0.0065654737 -0.0065654737 6.6731263e-08 1.2397353e-06 -7.8658437e-07 -2.5295712e-07 -0.0065654737 0 1105100 -0.006565474 -0.006565474 6.5380148e-08 1.2162471e-06 -7.7170376e-07 -2.484029e-07 -0.006565474 0 1105200 -0.0065654742 -0.0065654742 6.4061004e-08 1.1933684e-06 -7.5721144e-07 -2.4397399e-07 -0.0065654742 0 1105300 -0.0065654745 -0.0065654745 6.2773103e-08 1.1710808e-06 -7.430955e-07 -2.3966602e-07 -0.0065654745 0 1105400 -0.0065654747 -0.0065654747 6.1515736e-08 1.1493664e-06 -7.2934447e-07 -2.3547477e-07 -0.0065654747 0 1105500 -0.006565475 -0.006565475 6.0288199e-08 1.128208e-06 -7.1594722e-07 -2.313962e-07 -0.006565475 0 1105600 -0.0065654752 -0.0065654752 5.9089797e-08 1.1075889e-06 -7.0289302e-07 -2.2742645e-07 -0.0065654752 0 1105700 -0.0065654755 -0.0065654755 5.7919846e-08 1.0874928e-06 -6.9017148e-07 -2.2356178e-07 -0.0065654755 0 1105800 -0.0065654757 -0.0065654757 5.6777668e-08 1.0679043e-06 -6.7777257e-07 -2.1979868e-07 -0.0065654757 0 1105900 -0.0065654759 -0.0065654759 5.5662592e-08 1.0488081e-06 -6.6568661e-07 -2.1613371e-07 -0.0065654759 0 1106000 -0.0065654762 -0.0065654762 5.4573973e-08 1.0301897e-06 -6.5390417e-07 -2.125636e-07 -0.0065654762 0 1106100 -0.0065654764 -0.0065654764 5.3511169e-08 1.0120349e-06 -6.4241621e-07 -2.0908517e-07 -0.0065654764 0 1106200 -0.0065654766 -0.0065654766 5.2473547e-08 9.9433001e-07 -6.3121394e-07 -2.0569543e-07 -0.0065654766 0 1106300 -0.0065654768 -0.0065654768 5.1460484e-08 9.770618e-07 -6.2028889e-07 -2.0239146e-07 -0.0065654768 0 1106400 -0.0065654771 -0.0065654771 5.0471376e-08 9.6021742e-07 -6.0963284e-07 -1.9917046e-07 -0.0065654771 0 1106500 -0.0065654773 -0.0065654773 4.9505621e-08 9.4378447e-07 -5.9923784e-07 -1.9602976e-07 -0.0065654773 0 1106600 -0.0065654775 -0.0065654775 4.8562638e-08 9.2775091e-07 -5.8909622e-07 -1.9296678e-07 -0.0065654775 0 1106700 -0.0065654777 -0.0065654777 4.7641864e-08 9.1210516e-07 -5.7920054e-07 -1.8997903e-07 -0.0065654777 0 1106800 -0.0065654779 -0.0065654779 4.6742728e-08 8.9683591e-07 -5.6954361e-07 -1.8706412e-07 -0.0065654779 0 1106900 -0.0065654781 -0.0065654781 4.5864702e-08 8.8193231e-07 -5.6011847e-07 -1.8421974e-07 -0.0065654781 0 1107000 -0.0065654783 -0.0065654783 4.500722e-08 8.6738378e-07 -5.5091839e-07 -1.8144372e-07 -0.0065654783 0 1107100 -0.0065654785 -0.0065654785 4.4169777e-08 8.5318008e-07 -5.4193686e-07 -1.787339e-07 -0.0065654785 0 1107200 -0.0065654787 -0.0065654787 4.3351865e-08 8.3931136e-07 -5.3316753e-07 -1.7608823e-07 -0.0065654787 0 1107300 -0.0065654789 -0.0065654789 4.2552976e-08 8.25768e-07 -5.2460434e-07 -1.7350474e-07 -0.0065654789 0 1107400 -0.0065654791 -0.0065654791 4.1772617e-08 8.1254075e-07 -5.1624136e-07 -1.7098154e-07 -0.0065654791 0 1107500 -0.0065654793 -0.0065654793 4.1010324e-08 7.9962062e-07 -5.0807287e-07 -1.6851678e-07 -0.0065654793 0 1107600 -0.0065654795 -0.0065654795 4.0265621e-08 7.869989e-07 -5.0009332e-07 -1.6610871e-07 -0.0065654795 0 1107700 -0.0065654797 -0.0065654797 3.9538063e-08 7.7466715e-07 -4.9229735e-07 -1.6375561e-07 -0.0065654797 0 1107800 -0.0065654799 -0.0065654799 3.8827204e-08 7.6261723e-07 -4.8467976e-07 -1.6145586e-07 -0.0065654799 0 1107900 -0.0065654801 -0.0065654801 3.8132605e-08 7.508412e-07 -4.7723552e-07 -1.5920786e-07 -0.0065654801 0 1108000 -0.0065654803 -0.0065654803 3.7453848e-08 7.3933141e-07 -4.6995978e-07 -1.5701009e-07 -0.0065654803 0 1108100 -0.0065654804 -0.0065654804 3.6790523e-08 7.2808042e-07 -4.6284778e-07 -1.5486108e-07 -0.0065654804 0 1108200 -0.0065654806 -0.0065654806 3.6142229e-08 7.1708105e-07 -4.5589497e-07 -1.5275939e-07 -0.0065654806 0 1108300 -0.0065654808 -0.0065654808 3.5508578e-08 7.0632633e-07 -4.4909692e-07 -1.5070367e-07 -0.0065654808 0 1108400 -0.006565481 -0.006565481 3.4889193e-08 6.958095e-07 -4.4244933e-07 -1.4869259e-07 -0.006565481 0 1108500 -0.0065654811 -0.0065654811 3.4283694e-08 6.85524e-07 -4.3594806e-07 -1.4672487e-07 -0.0065654811 0 1108600 -0.0065654813 -0.0065654813 3.3691721e-08 6.7546349e-07 -4.2958906e-07 -1.4479927e-07 -0.0065654813 0 1108700 -0.0065654815 -0.0065654815 3.3112929e-08 6.6562181e-07 -4.2336843e-07 -1.429146e-07 -0.0065654815 0 1108800 -0.0065654817 -0.0065654817 3.2546972e-08 6.5599302e-07 -4.1728241e-07 -1.4106969e-07 -0.0065654817 0 1108900 -0.0065654818 -0.0065654818 3.1993516e-08 6.465713e-07 -4.113273e-07 -1.3926346e-07 -0.0065654818 0 1109000 -0.006565482 -0.006565482 3.1452239e-08 6.3735109e-07 -4.0549956e-07 -1.3749481e-07 -0.006565482 0 1109100 -0.0065654822 -0.0065654822 3.0922823e-08 6.2832692e-07 -3.9979575e-07 -1.357627e-07 -0.0065654822 0 1109200 -0.0065654823 -0.0065654823 3.040496e-08 6.1949354e-07 -3.9421253e-07 -1.3406613e-07 -0.0065654823 0 1109300 -0.0065654825 -0.0065654825 2.9898346e-08 6.1084583e-07 -3.8874665e-07 -1.3240414e-07 -0.0065654825 0 1109400 -0.0065654826 -0.0065654826 2.9402693e-08 6.0237883e-07 -3.8339499e-07 -1.3077576e-07 -0.0065654826 0 1109500 -0.0065654828 -0.0065654828 2.891772e-08 5.9408776e-07 -3.7815449e-07 -1.2918011e-07 -0.0065654828 0 1109600 -0.006565483 -0.006565483 2.8443153e-08 5.8596793e-07 -3.730222e-07 -1.2761627e-07 -0.006565483 0 1109700 -0.0065654831 -0.0065654831 2.7978717e-08 5.7801485e-07 -3.6799526e-07 -1.2608343e-07 -0.0065654831 0 1109800 -0.0065654833 -0.0065654833 2.7524151e-08 5.7022412e-07 -3.6307091e-07 -1.2458075e-07 -0.0065654833 0 1109900 -0.0065654834 -0.0065654834 2.7079205e-08 5.6259147e-07 -3.5824643e-07 -1.2310742e-07 -0.0065654834 0 1110000 -0.0065654836 -0.0065654836 2.6643634e-08 5.5511279e-07 -3.5351922e-07 -1.2166267e-07 -0.0065654836 0 1110013 -0.0065654836 -0.0065654836 2.6587681e-08 5.5415164e-07 -3.5291169e-07 -1.2147691e-07 -0.0065654836 0 Loop time of 43.8386 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656544855366 -0.00656548358933 -0.00656548359083 Force two-norm initial, final = 1.2218e-05 1.22736e-06 Force max component initial, final = 1.00422e-05 2.27458e-07 Final line search alpha, max atom move = 1 2.27458e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.542 | 39.542 | 39.542 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86767 | 0.86767 | 0.86767 | 0.0 | 1.98 Output | 0.0441 | 0.0441 | 0.0441 | 0.0 | 0.10 Modify | 0.010742 | 0.010742 | 0.010742 | 0.0 | 0.02 Other | | 3.374 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110013 -0.0065649138 -0.0065649138 0.00081919844 -0.00020594186 0.00063343191 0.0020301053 -0.0065649138 0 1110100 -0.0065649143 -0.0065649143 1.1309857e-07 -1.1155479e-06 4.0008273e-07 1.0547608e-06 -0.0065649143 0 1110200 -0.0065649146 -0.0065649146 1.0939192e-07 1.8357947e-06 -1.1518817e-06 -3.5573716e-07 -0.0065649146 0 1110300 -0.0065649149 -0.0065649149 1.0702077e-07 1.8002533e-06 -1.131625e-06 -3.4756604e-07 -0.0065649149 0 1110400 -0.0065649152 -0.0065649152 1.0469295e-07 1.7592834e-06 -1.1057739e-06 -3.3943061e-07 -0.0065649152 0 1110500 -0.0065649155 -0.0065649155 1.0241603e-07 1.7194844e-06 -1.0806638e-06 -3.3157248e-07 -0.0065649155 0 1110600 -0.0065649158 -0.0065649158 1.0018948e-07 1.6808364e-06 -1.056289e-06 -3.2397896e-07 -0.0065649158 0 1110700 -0.0065649161 -0.0065649161 9.8012705e-08 1.6433025e-06 -1.0326253e-06 -3.1663901e-07 -0.0065649161 0 1110800 -0.0065649164 -0.0065649164 9.5885059e-08 1.6068467e-06 -1.0096494e-06 -3.0954213e-07 -0.0065649164 0 1110900 -0.0065649167 -0.0065649167 9.3805872e-08 1.5714346e-06 -9.8733863e-07 -3.0267835e-07 -0.0065649167 0 1111000 -0.0065649169 -0.0065649169 9.1774416e-08 1.5370326e-06 -9.6567125e-07 -2.9603815e-07 -0.0065649169 0 1111100 -0.0065649172 -0.0065649172 8.9789945e-08 1.5036086e-06 -9.4462627e-07 -2.896125e-07 -0.0065649172 0 1111200 -0.0065649174 -0.0065649174 8.7851706e-08 1.4711313e-06 -9.241834e-07 -2.8339275e-07 -0.0065649174 0 1111300 -0.0065649177 -0.0065649177 8.5958891e-08 1.4395705e-06 -9.0432313e-07 -2.7737071e-07 -0.0065649177 0 1111400 -0.0065649179 -0.0065649179 8.4110684e-08 1.4088972e-06 -8.8502661e-07 -2.7153858e-07 -0.0065649179 0 1111500 -0.0065649182 -0.0065649182 8.230627e-08 1.3790833e-06 -8.6627563e-07 -2.6588887e-07 -0.0065649182 0 1111600 -0.0065649184 -0.0065649184 8.0544829e-08 1.3501016e-06 -8.4805263e-07 -2.6041448e-07 -0.0065649184 0 1111700 -0.0065649187 -0.0065649187 7.8825505e-08 1.3219258e-06 -8.3034067e-07 -2.5510861e-07 -0.0065649187 0 1111800 -0.0065649189 -0.0065649189 7.7147473e-08 1.2945306e-06 -8.1312336e-07 -2.4996477e-07 -0.0065649189 0 1111900 -0.0065649191 -0.0065649191 7.5509871e-08 1.2678914e-06 -7.9638496e-07 -2.4497679e-07 -0.0065649191 0 1112000 -0.0065649194 -0.0065649194 7.3911843e-08 1.2419845e-06 -7.8011019e-07 -2.4013878e-07 -0.0065649194 0 1112100 -0.0065649196 -0.0065649196 7.2352569e-08 1.2167871e-06 -7.6428433e-07 -2.3544507e-07 -0.0065649196 0 1112200 -0.0065649198 -0.0065649198 7.0831179e-08 1.192277e-06 -7.4889319e-07 -2.3089028e-07 -0.0065649198 0 1112300 -0.00656492 -0.00656492 6.9346861e-08 1.1684328e-06 -7.3392301e-07 -2.2646925e-07 -0.00656492 0 1112400 -0.0065649202 -0.0065649202 6.7898752e-08 1.1452339e-06 -7.1936056e-07 -2.2217707e-07 -0.0065649202 0 1112500 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-0.0065649307 -0.0065649307 1.8558481e-08 3.7028777e-07 -2.3392918e-07 -8.0683148e-08 -0.0065649307 0 1119900 -0.0065649308 -0.0065649308 1.8298345e-08 3.660896e-07 -2.3130046e-07 -7.989411e-08 -0.0065649308 0 1120000 -0.0065649309 -0.0065649309 1.8043164e-08 3.619665e-07 -2.2871868e-07 -7.911833e-08 -0.0065649309 0 1120013 -0.0065649309 -0.0065649309 1.8010346e-08 3.6143591e-07 -2.2838643e-07 -7.901844e-08 -0.0065649309 0 Loop time of 43.7386 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656491379248 -0.00656493086958 -0.00656493087058 Force two-norm initial, final = 5.93327e-06 9.97386e-07 Force max component initial, final = 5.35944e-06 1.68043e-07 Final line search alpha, max atom move = 1 1.68043e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.225 | 39.225 | 39.225 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1532 | 1.1532 | 1.1532 | 0.0 | 2.64 Output | 0.019643 | 0.019643 | 0.019643 | 0.0 | 0.04 Modify | 0.072007 | 0.072007 | 0.072007 | 0.0 | 0.16 Other | | 3.268 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120013 -0.0065651882 -0.0065651882 -0.00035196263 0.00034445805 -0.00038373392 -0.001016612 -0.0065651882 0 1120100 -0.0065651883 -0.0065651883 -3.8543803e-08 2.1117879e-06 -1.5171884e-06 -7.1023085e-07 -0.0065651883 0 1120200 -0.0065651884 -0.0065651884 -3.8168264e-08 -3.3487798e-07 2.0024691e-07 2.0126281e-08 -0.0065651884 0 1120300 -0.0065651885 -0.0065651885 -3.6842734e-08 -3.262563e-07 1.9727354e-07 1.8454559e-08 -0.0065651885 0 1120400 -0.0065651886 -0.0065651886 -3.5556705e-08 -3.1208815e-07 1.8855669e-07 1.6861341e-08 -0.0065651886 0 1120500 -0.0065651887 -0.0065651887 -3.4316451e-08 -2.9838145e-07 1.80115e-07 1.5317096e-08 -0.0065651887 0 1120600 -0.0065651888 -0.0065651888 -3.3120259e-08 -2.8513755e-07 1.7195709e-07 1.3819683e-08 -0.0065651888 0 1120700 -0.0065651889 -0.0065651889 -3.1966444e-08 -2.7234114e-07 1.6407374e-07 1.2368063e-08 -0.0065651889 0 1120800 -0.0065651889 -0.0065651889 -3.085341e-08 -2.5997742e-07 1.5645597e-07 1.0961228e-08 -0.0065651889 0 1120900 -0.006565189 -0.006565189 -2.9779614e-08 -2.4803206e-07 1.4909507e-07 9.5981525e-09 -0.006565189 0 1121000 -0.0065651891 -0.0065651891 -2.8743596e-08 -2.3649123e-07 1.4198264e-07 8.2777994e-09 -0.0065651891 0 1121100 -0.0065651892 -0.0065651892 -2.7743933e-08 -2.2534151e-07 1.3511056e-07 6.9991497e-09 -0.0065651892 0 1121200 -0.0065651893 -0.0065651893 -2.6779281e-08 -2.1456998e-07 1.2847093e-07 5.7612108e-09 -0.0065651893 0 1121300 -0.0065651894 -0.0065651894 -2.584834e-08 -2.0416415e-07 1.2205616e-07 4.5629668e-09 -0.0065651894 0 1121400 -0.0065651894 -0.0065651894 -2.4949872e-08 -1.9411193e-07 1.1585889e-07 3.4034253e-09 -0.0065651894 0 1121500 -0.0065651895 -0.0065651895 -2.408268e-08 -1.8440162e-07 1.0987198e-07 2.2815984e-09 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1.22857e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.689 | 39.689 | 39.689 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68403 | 0.68403 | 0.68403 | 0.0 | 1.56 Output | 0.0032659 | 0.0032659 | 0.0032659 | 0.0 | 0.01 Modify | 0.047603 | 0.047603 | 0.047603 | 0.0 | 0.11 Other | | 3.453 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130013 -0.0065659995 -0.0065659995 -0.0011134574 0.0013285186 -0.0013694997 -0.003299391 -0.0065659995 0 1130100 -0.0065660005 -0.0065660005 -2.236174e-07 6.7863383e-06 -5.2656752e-06 -2.1915153e-06 -0.0065660005 0 1130200 -0.0065660009 -0.0065660009 -2.2176911e-07 -2.2166553e-06 1.3578745e-06 1.9347344e-07 -0.0065660009 0 1130300 -0.0065660012 -0.0065660012 -2.1484419e-07 -2.1782776e-06 1.3434641e-06 1.9028094e-07 -0.0065660012 0 1130400 -0.0065660016 -0.0065660016 -2.0815759e-07 -2.1190573e-06 1.3073642e-06 1.8722031e-07 -0.0065660016 0 1130500 -0.0065660019 -0.0065660019 -2.017282e-07 -2.0615343e-06 1.2722402e-06 1.8410952e-07 -0.0065660019 0 1130600 -0.0065660022 -0.0065660022 -1.9554447e-07 -2.0057188e-06 1.2381301e-06 1.8095533e-07 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-0.006566011 -2.5035968e-08 -2.392487e-07 1.458874e-07 1.8253392e-08 -0.006566011 0 1139900 -0.006566011 -0.006566011 -2.4668182e-08 -2.3494927e-07 1.4320892e-07 1.7735806e-08 -0.006566011 0 1140000 -0.0065660111 -0.0065660111 -2.4309269e-08 -2.3075312e-07 1.4059485e-07 1.7230464e-08 -0.0065660111 0 1140013 -0.0065660111 -0.0065660111 -2.4263247e-08 -2.3021507e-07 1.4025966e-07 1.716566e-08 -0.0065660111 0 Loop time of 43.7714 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656599954395 -0.0065660110888 -0.00656601108925 Force two-norm initial, final = 1.02567e-05 6.7161e-07 Force max component initial, final = 8.7106e-06 1.09178e-07 Final line search alpha, max atom move = 1 1.09178e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.229 | 39.229 | 39.229 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96893 | 0.96893 | 0.96893 | 0.0 | 2.21 Output | 0.023549 | 0.023549 | 0.023549 | 0.0 | 0.05 Modify | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.26 Other | | 3.437 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140013 -0.0065673004 -0.0065673004 -0.0017824181 0.0022795308 -0.0023166987 -0.0053100863 -0.0065673004 0 1140100 -0.0065673031 -0.0065673031 -4.1074106e-07 1.1755264e-05 -9.2412158e-06 -3.7462715e-06 -0.0065673031 0 1140200 -0.0065673041 -0.0065673041 -4.0711325e-07 -3.6105307e-06 2.2280308e-06 1.6116009e-07 -0.0065673041 0 1140300 -0.0065673051 -0.0065673051 -3.9400741e-07 -3.5567695e-06 2.210865e-06 1.6388223e-07 -0.0065673051 0 1140400 -0.0065673061 -0.0065673061 -3.8139704e-07 -3.4667675e-06 2.1562687e-06 1.6630773e-07 -0.0065673061 0 1140500 -0.0065673069 -0.0065673069 -3.6930742e-07 -3.3792237e-06 2.103031e-06 1.6827048e-07 -0.0065673069 0 1140600 -0.0065673078 -0.0065673078 -3.5771329e-07 -3.2941725e-06 2.0512298e-06 1.6980284e-07 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-1.0942393e-07 -1.1359287e-06 7.1297788e-07 9.4679019e-08 -0.0065673253 0 1145300 -0.0065673254 -0.0065673254 -1.0719253e-07 -1.112842e-06 6.984487e-07 9.281569e-08 -0.0065673254 0 1145400 -0.0065673256 -0.0065673256 -1.0502614e-07 -1.0903544e-06 6.8429327e-07 9.0982745e-08 -0.0065673256 0 1145500 -0.0065673258 -0.0065673258 -1.0292249e-07 -1.0684489e-06 6.7050111e-07 8.9180317e-08 -0.0065673258 0 1145600 -0.0065673259 -0.0065673259 -1.0087941e-07 -1.0471088e-06 6.5706205e-07 8.7408513e-08 -0.0065673259 0 1145700 -0.0065673261 -0.0065673261 -9.88948e-08 -1.026318e-06 6.4396621e-07 8.5667384e-08 -0.0065673261 0 1145800 -0.0065673262 -0.0065673262 -9.6966644e-08 -1.0060608e-06 6.3120398e-07 8.39569e-08 -0.0065673262 0 1145900 -0.0065673264 -0.0065673264 -9.5093015e-08 -9.8632211e-07 6.1876604e-07 8.2277026e-08 -0.0065673264 0 1146000 -0.0065673265 -0.0065673265 -9.327207e-08 -9.6708717e-07 6.0664336e-07 8.0627606e-08 -0.0065673265 0 1146100 -0.0065673267 -0.0065673267 -9.1502016e-08 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1149800 -0.0065673308 -0.0065673308 -5.0329299e-08 -5.0004004e-07 3.1178398e-07 3.7268158e-08 -0.0065673308 0 1149900 -0.0065673309 -0.0065673309 -4.9656606e-08 -4.9255404e-07 3.0705343e-07 3.6530794e-08 -0.0065673309 0 1150000 -0.006567331 -0.006567331 -4.8999117e-08 -4.8523403e-07 3.0242779e-07 3.5808886e-08 -0.006567331 0 1150013 -0.006567331 -0.006567331 -4.8914742e-08 -4.842944e-07 3.0183402e-07 3.5716156e-08 -0.006567331 0 Loop time of 43.8563 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656730041761 -0.00656733101296 -0.00656733101384 Force two-norm initial, final = 1.67723e-05 9.41135e-07 Force max component initial, final = 1.4018e-05 1.89286e-07 Final line search alpha, max atom move = 1 1.89286e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.896 | 39.896 | 39.896 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89173 | 0.89173 | 0.89173 | 0.0 | 2.03 Output | 0.023721 | 0.023721 | 0.023721 | 0.0 | 0.05 Modify | 0.088059 | 0.088059 | 0.088059 | 0.0 | 0.20 Other | | 2.957 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150013 -0.0065690024 -0.0065690024 -0.0022990058 0.0031908546 -0.0032144354 -0.0068734365 -0.0065690024 0 1150100 -0.0065690073 -0.0065690073 -5.5659796e-07 1.7147184e-05 -1.3600651e-05 -5.2163275e-06 -0.0065690073 0 1150200 -0.0065690092 -0.0065690092 -5.5189077e-07 -4.3001897e-06 2.6865114e-06 -4.1994066e-08 -0.0065690092 0 1150300 -0.006569011 -0.006569011 -5.3363696e-07 -4.248979e-06 2.6768985e-06 -2.8830454e-08 -0.006569011 0 1150400 -0.0065690128 -0.0065690128 -5.1611535e-07 -4.1460918e-06 2.6144539e-06 -1.6708159e-08 -0.0065690128 0 1150500 -0.0065690144 -0.0065690144 -4.9935361e-07 -4.0459006e-06 2.553435e-06 -5.5952168e-09 -0.0065690144 0 1150600 -0.006569016 -0.006569016 -4.8331333e-07 -3.9484784e-06 2.4939668e-06 4.5716189e-09 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-0.006569062 -0.006569062 -7.268745e-08 -6.6904722e-07 4.2521248e-07 2.577239e-08 -0.006569062 0 1159900 -0.0065690622 -0.0065690622 -7.1795304e-08 -6.5979348e-07 4.1924565e-07 2.5161916e-08 -0.0065690622 0 1160000 -0.0065690623 -0.0065690623 -7.0922536e-08 -6.5073719e-07 4.1340617e-07 2.4563412e-08 -0.0065690623 0 1160013 -0.0065690624 -0.0065690624 -7.081047e-08 -6.4957411e-07 4.1265622e-07 2.4486479e-08 -0.0065690624 0 Loop time of 43.7172 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656900244943 -0.00656906236104 -0.00656906236288 Force two-norm initial, final = 2.21961e-05 1.3588e-06 Force max component initial, final = 1.81429e-05 3.08598e-07 Final line search alpha, max atom move = 1 3.08598e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.407 | 39.407 | 39.407 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0808 | 1.0808 | 1.0808 | 0.0 | 2.47 Output | 0.023649 | 0.023649 | 0.023649 | 0.0 | 0.05 Modify | 0.010845 | 0.010845 | 0.010845 | 0.0 | 0.02 Other | | 3.195 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160013 -0.0065709625 -0.0065709625 -0.0025927547 0.0040469931 -0.004043427 -0.0077818304 -0.0065709625 0 1160100 -0.0065709694 -0.0065709694 -6.186355e-07 2.2915731e-05 -1.8422159e-05 -6.3494782e-06 -0.0065709694 0 1160200 -0.0065709721 -0.0065709721 -6.1461673e-07 -4.1475365e-06 2.630137e-06 -3.2645069e-07 -0.0065709721 0 1160300 -0.0065709746 -0.0065709746 -5.9390514e-07 -4.117777e-06 2.638872e-06 -3.0281041e-07 -0.0065709746 0 1160400 -0.0065709771 -0.0065709771 -5.7405791e-07 -4.0212444e-06 2.580111e-06 -2.8104035e-07 -0.0065709771 0 1160500 -0.0065709794 -0.0065709794 -5.5510419e-07 -3.927144e-06 2.5225616e-06 -2.6073017e-07 -0.0065709794 0 1160600 -0.0065709817 -0.0065709817 -5.3699751e-07 -3.8355972e-06 2.4663979e-06 -2.4179315e-07 -0.0065709817 0 1160700 -0.0065709839 -0.0065709839 -5.1969387e-07 -3.7465321e-06 2.4115916e-06 -2.2414105e-07 -0.0065709839 0 1160800 -0.006570986 -0.006570986 -5.0315173e-07 -3.659878e-06 2.358114e-06 -2.0769119e-07 -0.006570986 0 1160900 -0.006570988 -0.006570988 -4.8733197e-07 -3.5755665e-06 2.3059367e-06 -1.9236615e-07 -0.006570988 0 1161000 -0.0065709899 -0.0065709899 -4.721976e-07 -3.493531e-06 2.2550316e-06 -1.7809338e-07 -0.0065709899 0 1161100 -0.0065709917 -0.0065709917 -4.5771376e-07 -3.4137069e-06 2.2053706e-06 -1.6480491e-07 -0.0065709917 0 1161200 -0.0065709935 -0.0065709935 -4.4384753e-07 -3.3360316e-06 2.1569261e-06 -1.5243712e-07 -0.0065709935 0 1161300 -0.0065709952 -0.0065709952 -4.3056783e-07 -3.260444e-06 2.1096708e-06 -1.4093036e-07 -0.0065709952 0 1161400 -0.0065709969 -0.0065709969 -4.1784529e-07 -3.186885e-06 2.0635779e-06 -1.3022879e-07 -0.0065709969 0 1161500 -0.0065709985 -0.0065709985 -4.0565219e-07 -3.1152971e-06 2.0186207e-06 -1.2028012e-07 -0.0065709985 0 1161600 -0.006571 -0.006571 -3.9396234e-07 -3.0456246e-06 1.9747729e-06 -1.1103534e-07 -0.006571 0 1161700 -0.0065710015 -0.0065710015 -3.8275099e-07 -2.9778132e-06 1.9320088e-06 -1.0244857e-07 -0.0065710015 0 1161800 -0.0065710029 -0.0065710029 -3.7199474e-07 -2.9118103e-06 1.890303e-06 -9.4476861e-08 -0.0065710029 0 1161900 -0.0065710043 -0.0065710043 -3.6167146e-07 -2.8475648e-06 1.8496304e-06 -8.7079932e-08 -0.0065710043 0 1162000 -0.0065710056 -0.0065710056 -3.5176022e-07 -2.7850271e-06 1.8099665e-06 -8.0220076e-08 -0.0065710056 0 1162100 -0.0065710069 -0.0065710069 -3.4224127e-07 -2.7241489e-06 1.7712871e-06 -7.3862032e-08 -0.0065710069 0 1162200 -0.0065710082 -0.0065710082 -3.3309585e-07 -2.6648834e-06 1.7335685e-06 -6.7972715e-08 -0.0065710082 0 1162300 -0.0065710094 -0.0065710094 -3.2430626e-07 -2.607185e-06 1.6967874e-06 -6.2521184e-08 -0.0065710094 0 1162400 -0.0065710106 -0.0065710106 -3.1585573e-07 -2.5510097e-06 1.660921e-06 -5.7478439e-08 -0.0065710106 0 1162500 -0.0065710117 -0.0065710117 -3.0772839e-07 -2.4963146e-06 1.6259467e-06 -5.2817371e-08 -0.0065710117 0 1162600 -0.0065710128 -0.0065710128 -2.999092e-07 -2.4430578e-06 1.5918428e-06 -4.8512541e-08 -0.0065710128 0 1162700 -0.0065710139 -0.0065710139 -2.9238391e-07 -2.3911991e-06 1.5585875e-06 -4.4540162e-08 -0.0065710139 0 1162800 -0.0065710149 -0.0065710149 -2.8513902e-07 -2.340699e-06 1.5261599e-06 -4.0877972e-08 -0.0065710149 0 1162900 -0.0065710159 -0.0065710159 -2.7816175e-07 -2.2915195e-06 1.4945393e-06 -3.7505116e-08 -0.0065710159 0 1163000 -0.0065710169 -0.0065710169 -2.7143997e-07 -2.2436233e-06 1.4637055e-06 -3.4402081e-08 -0.0065710169 0 1163100 -0.0065710178 -0.0065710178 -2.6496218e-07 -2.1969745e-06 1.4336386e-06 -3.155061e-08 -0.0065710178 0 1163200 -0.0065710188 -0.0065710188 -2.5871747e-07 -2.1515382e-06 1.4043194e-06 -2.89336e-08 -0.0065710188 0 1163300 -0.0065710197 -0.0065710197 -2.526955e-07 -2.1072803e-06 1.3757288e-06 -2.6535049e-08 -0.0065710197 0 1163400 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-0.0065710381 -0.0065710381 -1.4513742e-07 -1.2350554e-06 8.0652639e-07 -6.8832101e-09 -0.0065710381 0 1166200 -0.0065710386 -0.0065710386 -1.427498e-07 -1.2138196e-06 7.9255107e-07 -6.9808431e-09 -0.0065710386 0 1166300 -0.0065710391 -0.0065710391 -1.4042806e-07 -1.1930926e-06 7.7890634e-07 -7.0979168e-09 -0.0065710391 0 1166400 -0.0065710396 -0.0065710396 -1.3816984e-07 -1.1728605e-06 7.6558353e-07 -7.23252e-09 -0.0065710396 0 1166500 -0.0065710401 -0.0065710401 -1.359729e-07 -1.15311e-06 7.5257422e-07 -7.382891e-09 -0.0065710401 0 1166600 -0.0065710405 -0.0065710405 -1.3383512e-07 -1.1338281e-06 7.3987019e-07 -7.5474048e-09 -0.0065710405 0 1166700 -0.006571041 -0.006571041 -1.3175443e-07 -1.1150022e-06 7.2746344e-07 -7.7245482e-09 -0.006571041 0 1166800 -0.0065710414 -0.0065710414 -1.2972885e-07 -1.0966199e-06 7.153462e-07 -7.9129001e-09 -0.0065710414 0 1166900 -0.0065710419 -0.0065710419 -1.2775653e-07 -1.0786693e-06 7.0351088e-07 -8.111187e-09 -0.0065710419 0 1167000 -0.0065710423 -0.0065710423 -1.2583563e-07 -1.0611389e-06 6.9195013e-07 -8.3181701e-09 -0.0065710423 0 1167100 -0.0065710428 -0.0065710428 -1.2396444e-07 -1.0440173e-06 6.8065675e-07 -8.5327566e-09 -0.0065710428 0 1167200 -0.0065710432 -0.0065710432 -1.2214126e-07 -1.0272937e-06 6.6962379e-07 -8.753894e-09 -0.0065710432 0 1167300 -0.0065710436 -0.0065710436 -1.2036453e-07 -1.0109574e-06 6.5884445e-07 -8.9806351e-09 -0.0065710436 0 1167400 -0.006571044 -0.006571044 -1.1863269e-07 -9.949981e-07 6.4831212e-07 -9.212092e-09 -0.006571044 0 1167500 -0.0065710444 -0.0065710444 -1.1694428e-07 -9.7940576e-07 6.3802036e-07 -9.447455e-09 -0.0065710444 0 1167600 -0.0065710448 -0.0065710448 -1.1529789e-07 -9.6417061e-07 6.2796292e-07 -9.6859778e-09 -0.0065710448 0 1167700 -0.0065710452 -0.0065710452 -1.1369214e-07 -9.4928319e-07 6.1813372e-07 -9.9269513e-09 -0.0065710452 0 1167800 -0.0065710456 -0.0065710456 -1.1212575e-07 -9.3473431e-07 6.0852682e-07 -1.0169754e-08 -0.0065710456 0 1167900 -0.006571046 -0.006571046 -1.1059745e-07 -9.2051503e-07 5.9913646e-07 -1.0413787e-08 -0.006571046 0 1168000 -0.0065710464 -0.0065710464 -1.0910604e-07 -9.0661663e-07 5.8995705e-07 -1.0658546e-08 -0.0065710464 0 1168100 -0.0065710468 -0.0065710468 -1.0765034e-07 -8.9303066e-07 5.8098313e-07 -1.0903496e-08 -0.0065710468 0 1168200 -0.0065710472 -0.0065710472 -1.0622926e-07 -8.7974895e-07 5.7220938e-07 -1.1148208e-08 -0.0065710472 0 1168300 -0.0065710476 -0.0065710476 -1.048417e-07 -8.6676348e-07 5.6363067e-07 -1.1392275e-08 -0.0065710476 0 1168400 -0.0065710479 -0.0065710479 -1.0348663e-07 -8.5406653e-07 5.5524193e-07 -1.1635305e-08 -0.0065710479 0 1168500 -0.0065710483 -0.0065710483 -1.0216307e-07 -8.4165055e-07 5.4703831e-07 -1.1876962e-08 -0.0065710483 0 1168600 -0.0065710487 -0.0065710487 -1.0087005e-07 -8.2950823e-07 5.3901504e-07 -1.2116946e-08 -0.0065710487 0 1168700 -0.006571049 -0.006571049 -9.9606633e-08 -8.1763245e-07 5.3116751e-07 -1.2354962e-08 -0.006571049 0 1168800 -0.0065710494 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-0.0065710524 -8.8420484e-08 -7.1210422e-07 4.6142561e-07 -1.4582843e-08 -0.0065710524 0 1169800 -0.0065710528 -0.0065710528 -8.7430561e-08 -7.0274387e-07 4.5523953e-07 -1.4787338e-08 -0.0065710528 0 1169900 -0.0065710531 -0.0065710531 -8.6461421e-08 -6.9357868e-07 4.4918257e-07 -1.4988158e-08 -0.0065710531 0 1170000 -0.0065710534 -0.0065710534 -8.5512498e-08 -6.8460375e-07 4.432515e-07 -1.5185248e-08 -0.0065710534 0 1170013 -0.0065710534 -0.0065710534 -8.5390586e-08 -6.8345072e-07 4.4248955e-07 -1.5210592e-08 -0.0065710534 0 Loop time of 43.9312 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657096253012 -0.0065710534298 -0.00657105343296 Force two-norm initial, final = 2.60494e-05 1.77651e-06 Force max component initial, final = 2.05375e-05 4.10387e-07 Final line search alpha, max atom move = 1 4.10387e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.354 | 39.354 | 39.354 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1331 | 1.1331 | 1.1331 | 0.0 | 2.58 Output | 0.023587 | 0.023587 | 0.023587 | 0.0 | 0.05 Modify | 0.088371 | 0.088371 | 0.088371 | 0.0 | 0.20 Other | | 3.333 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170013 -0.0065729637 -0.0065729637 -0.0025795685 0.0048158445 -0.0047699214 -0.0077846286 -0.0065729637 0 1170100 -0.0065729717 -0.0065729717 -5.6754331e-07 2.8696802e-05 -2.3609186e-05 -6.7902456e-06 -0.0065729717 0 1170200 -0.0065729747 -0.0065729747 -5.6673993e-07 -3.1709756e-06 2.0248013e-06 -5.5404548e-07 -0.0065729747 0 1170300 -0.0065729776 -0.0065729776 -5.4757216e-07 -3.1788333e-06 2.0613004e-06 -5.2518358e-07 -0.0065729776 0 1170400 -0.0065729803 -0.0065729803 -5.2922334e-07 -3.106013e-06 2.0171788e-06 -4.9883581e-07 -0.0065729803 0 1170500 -0.006572983 -0.006572983 -5.1172604e-07 -3.0349435e-06 1.9738339e-06 -4.7406847e-07 -0.006572983 0 1170600 -0.0065729855 -0.0065729855 -4.9503504e-07 -2.9658001e-06 1.9314856e-06 -4.5079052e-07 -0.0065729855 0 1170700 -0.006572988 -0.006572988 -4.7910754e-07 -2.8985279e-06 1.8901161e-06 -4.2891084e-07 -0.006572988 0 1170800 -0.0065729904 -0.0065729904 -4.6390317e-07 -2.8330727e-06 1.8497071e-06 -4.0834395e-07 -0.0065729904 0 1170900 -0.0065729927 -0.0065729927 -4.493839e-07 -2.7693823e-06 1.8102402e-06 -3.890096e-07 -0.0065729927 0 1171000 -0.0065729949 -0.0065729949 -4.3551382e-07 -2.7074059e-06 1.7716969e-06 -3.7083248e-07 -0.0065729949 0 1171100 -0.006572997 -0.006572997 -4.2225911e-07 -2.6470942e-06 1.7340588e-06 -3.5374192e-07 -0.006572997 0 1171200 -0.0065729991 -0.0065729991 -4.0958786e-07 -2.5883996e-06 1.6973077e-06 -3.3767162e-07 -0.0065729991 0 1171300 -0.006573001 -0.006573001 -3.9746992e-07 -2.5312756e-06 1.6614252e-06 -3.2255933e-07 -0.006573001 0 1171400 -0.006573003 -0.006573003 -3.8587689e-07 -2.4756774e-06 1.6263933e-06 -3.0834662e-07 -0.006573003 0 1171500 -0.0065730048 -0.0065730048 -3.7478196e-07 -2.4215613e-06 1.5921941e-06 -2.9497867e-07 -0.0065730048 0 1171600 -0.0065730066 -0.0065730066 -3.6415979e-07 -2.368885e-06 1.5588097e-06 -2.8240402e-07 -0.0065730066 0 1171700 -0.0065730083 -0.0065730083 -3.5398647e-07 -2.3176075e-06 1.5262225e-06 -2.7057434e-07 -0.0065730083 0 1171800 -0.00657301 -0.00657301 -3.4423942e-07 -2.267689e-06 1.494415e-06 -2.5944429e-07 -0.00657301 0 1171900 -0.0065730117 -0.0065730117 -3.3489734e-07 -2.2190907e-06 1.46337e-06 -2.4897132e-07 -0.0065730117 0 1172000 -0.0065730132 -0.0065730132 -3.2594006e-07 -2.1717753e-06 1.4330706e-06 -2.3911545e-07 -0.0065730132 0 1172100 -0.0065730148 -0.0065730148 -3.1734852e-07 -2.1257062e-06 1.4034998e-06 -2.2983917e-07 -0.0065730148 0 1172200 -0.0065730163 -0.0065730163 -3.0910477e-07 -2.0808482e-06 1.3746411e-06 -2.2110729e-07 -0.0065730163 0 1172300 -0.0065730177 -0.0065730177 -3.0119177e-07 -2.0371669e-06 1.3464783e-06 -2.1288671e-07 -0.0065730177 0 1172400 -0.0065730191 -0.0065730191 -2.9359344e-07 -1.9946292e-06 1.3189952e-06 -2.051464e-07 -0.0065730191 0 1172500 -0.0065730205 -0.0065730205 -2.8629457e-07 -1.9532026e-06 1.2921761e-06 -1.9785725e-07 -0.0065730205 0 1172600 -0.0065730218 -0.0065730218 -2.7928077e-07 -1.9128559e-06 1.2660054e-06 -1.9099186e-07 -0.0065730218 0 1172700 -0.0065730231 -0.0065730231 -2.7253841e-07 -1.8735585e-06 1.2404678e-06 -1.8452454e-07 -0.0065730231 0 1172800 -0.0065730244 -0.0065730244 -2.6605462e-07 -1.835281e-06 1.2155484e-06 -1.7843118e-07 -0.0065730244 0 1172900 -0.0065730256 -0.0065730256 -2.5981719e-07 -1.7979947e-06 1.1912323e-06 -1.7268914e-07 -0.0065730256 0 1173000 -0.0065730268 -0.0065730268 -2.5381457e-07 -1.7616717e-06 1.1675051e-06 -1.6727712e-07 -0.0065730268 0 1173100 -0.0065730279 -0.0065730279 -2.4803583e-07 -1.726285e-06 1.1443527e-06 -1.6217518e-07 -0.0065730279 0 1173200 -0.0065730291 -0.0065730291 -2.4247061e-07 -1.6918084e-06 1.1217611e-06 -1.5736454e-07 -0.0065730291 0 1173300 -0.0065730302 -0.0065730302 -2.3710908e-07 -1.6582163e-06 1.0997167e-06 -1.528276e-07 -0.0065730302 0 1173400 -0.0065730313 -0.0065730313 -2.3194193e-07 -1.625484e-06 1.078206e-06 -1.4854782e-07 -0.0065730313 0 1173500 -0.0065730323 -0.0065730323 -2.2696037e-07 -1.5935875e-06 1.0572161e-06 -1.4450967e-07 -0.0065730323 0 1173600 -0.0065730334 -0.0065730334 -2.22156e-07 -1.5625036e-06 1.0367341e-06 -1.4069855e-07 -0.0065730334 0 1173700 -0.0065730344 -0.0065730344 -2.1752091e-07 -1.5322094e-06 1.0167474e-06 -1.3710076e-07 -0.0065730344 0 1173800 -0.0065730354 -0.0065730354 -2.1304755e-07 -1.5026831e-06 9.9724385e-07 -1.3370344e-07 -0.0065730354 0 1173900 -0.0065730364 -0.0065730364 -2.0872882e-07 -1.4739033e-06 9.7821132e-07 -1.3049452e-07 -0.0065730364 0 1174000 -0.0065730373 -0.0065730373 -2.0455791e-07 -1.4458492e-06 9.5963809e-07 -1.2746263e-07 -0.0065730373 0 1174100 -0.0065730383 -0.0065730383 -2.0052838e-07 -1.4185007e-06 9.415127e-07 -1.2459711e-07 -0.0065730383 0 1174200 -0.0065730392 -0.0065730392 -1.9663413e-07 -1.3918384e-06 9.238239e-07 -1.2188795e-07 -0.0065730392 0 1174300 -0.0065730401 -0.0065730401 -1.9286936e-07 -1.3658431e-06 9.0656072e-07 -1.1932575e-07 -0.0065730401 0 1174400 -0.0065730409 -0.0065730409 -1.8922855e-07 -1.3404964e-06 8.8971243e-07 -1.1690168e-07 -0.0065730409 0 1174500 -0.0065730418 -0.0065730418 -1.8570644e-07 -1.3157805e-06 8.7326857e-07 -1.1460741e-07 -0.0065730418 0 1174600 -0.0065730427 -0.0065730427 -1.8229806e-07 -1.2916779e-06 8.5721889e-07 -1.1243519e-07 -0.0065730427 0 1174700 -0.0065730435 -0.0065730435 -1.7899867e-07 -1.2681717e-06 8.4155341e-07 -1.1037767e-07 -0.0065730435 0 1174800 -0.0065730443 -0.0065730443 -1.7580375e-07 -1.2452457e-06 8.2626238e-07 -1.0842798e-07 -0.0065730443 0 1174900 -0.0065730451 -0.0065730451 -1.7270903e-07 -1.2228837e-06 8.1133627e-07 -1.0657966e-07 -0.0065730451 0 1175000 -0.0065730459 -0.0065730459 -1.6971041e-07 -1.2010704e-06 7.9676579e-07 -1.0482664e-07 -0.0065730459 0 1175100 -0.0065730467 -0.0065730467 -1.66804e-07 -1.1797907e-06 7.8254187e-07 -1.0316321e-07 -0.0065730467 0 1175200 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-0.0065730594 -0.0065730594 -1.250664e-07 -8.597234e-07 5.6758017e-07 -8.305596e-08 -0.0065730594 0 1177100 -0.00657306 -0.00657306 -1.2341399e-07 -8.4654091e-07 5.5869309e-07 -8.2394151e-08 -0.00657306 0 1177200 -0.0065730606 -0.0065730606 -1.2180318e-07 -8.3365909e-07 5.5000684e-07 -8.1757301e-08 -0.0065730606 0 1177300 -0.0065730611 -0.0065730611 -1.2023255e-07 -8.2106998e-07 5.4151627e-07 -8.114395e-08 -0.0065730611 0 1177400 -0.0065730617 -0.0065730617 -1.1870074e-07 -8.0876585e-07 5.3321638e-07 -8.0552757e-08 -0.0065730617 0 1177500 -0.0065730623 -0.0065730623 -1.1720644e-07 -7.967392e-07 5.2510228e-07 -7.9982422e-08 -0.0065730623 0 1177600 -0.0065730628 -0.0065730628 -1.1574842e-07 -7.8498273e-07 5.1716924e-07 -7.9431785e-08 -0.0065730628 0 1177700 -0.0065730634 -0.0065730634 -1.1432546e-07 -7.7348931e-07 5.0941262e-07 -7.8899689e-08 -0.0065730634 0 1177800 -0.0065730639 -0.0065730639 -1.1293641e-07 -7.6225208e-07 5.0182793e-07 -7.8385088e-08 -0.0065730639 0 1177900 -0.0065730644 -0.0065730644 -1.1158018e-07 -7.5126434e-07 4.9441078e-07 -7.7886987e-08 -0.0065730644 0 1178000 -0.006573065 -0.006573065 -1.102557e-07 -7.4051956e-07 4.8715691e-07 -7.7404442e-08 -0.006573065 0 1178100 -0.0065730655 -0.0065730655 -1.0896196e-07 -7.3001143e-07 4.8006217e-07 -7.6936608e-08 -0.0065730655 0 1178200 -0.006573066 -0.006573066 -1.0769797e-07 -7.1973377e-07 4.731225e-07 -7.6482629e-08 -0.006573066 0 1178300 -0.0065730665 -0.0065730665 -1.0646279e-07 -7.0968062e-07 4.6633399e-07 -7.6041748e-08 -0.0065730665 0 1178400 -0.006573067 -0.006573067 -1.0525554e-07 -6.9984617e-07 4.5969279e-07 -7.5613231e-08 -0.006573067 0 1178500 -0.0065730675 -0.0065730675 -1.0407532e-07 -6.9022477e-07 4.5319519e-07 -7.5196396e-08 -0.0065730675 0 1178600 -0.006573068 -0.006573068 -1.0292133e-07 -6.8081092e-07 4.4683755e-07 -7.4790605e-08 -0.006573068 0 1178700 -0.0065730685 -0.0065730685 -1.0179272e-07 -6.7159927e-07 4.4061634e-07 -7.4395236e-08 -0.0065730685 0 1178800 -0.006573069 -0.006573069 -1.0068878e-07 -6.6258466e-07 4.345281e-07 -7.4009771e-08 -0.006573069 0 1178900 -0.0065730695 -0.0065730695 -9.9608707e-08 -6.5376201e-07 4.2856952e-07 -7.363363e-08 -0.0065730695 0 1179000 -0.00657307 -0.00657307 -9.8551817e-08 -6.4512644e-07 4.2273732e-07 -7.3266327e-08 -0.00657307 0 1179100 -0.0065730705 -0.0065730705 -9.7517412e-08 -6.3667318e-07 4.1702834e-07 -7.2907395e-08 -0.0065730705 0 1179200 -0.0065730709 -0.0065730709 -9.6504833e-08 -6.2839757e-07 4.1143947e-07 -7.2556396e-08 -0.0065730709 0 1179300 -0.0065730714 -0.0065730714 -9.5513432e-08 -6.2029513e-07 4.0596774e-07 -7.221291e-08 -0.0065730714 0 1179400 -0.0065730719 -0.0065730719 -9.4542607e-08 -6.1236147e-07 4.0061021e-07 -7.1876559e-08 -0.0065730719 0 1179500 -0.0065730723 -0.0065730723 -9.3591742e-08 -6.045923e-07 3.9536403e-07 -7.1546957e-08 -0.0065730723 0 1179600 -0.0065730728 -0.0065730728 -9.2660281e-08 -5.9698351e-07 3.9022645e-07 -7.1223779e-08 -0.0065730728 0 1179700 -0.0065730733 -0.0065730733 -9.174767e-08 -5.8953106e-07 3.8519474e-07 -7.0906697e-08 -0.0065730733 0 1179800 -0.0065730737 -0.0065730737 -9.0853368e-08 -5.8223102e-07 3.8026631e-07 -7.05954e-08 -0.0065730737 0 1179900 -0.0065730742 -0.0065730742 -8.9976868e-08 -5.7507959e-07 3.754386e-07 -7.0289611e-08 -0.0065730742 0 1180000 -0.0065730746 -0.0065730746 -8.9117672e-08 -5.6807305e-07 3.707091e-07 -6.9989067e-08 -0.0065730746 0 1180013 -0.0065730747 -0.0065730747 -8.9007225e-08 -5.6717267e-07 3.7010136e-07 -6.9950366e-08 -0.0065730747 0 Loop time of 43.6912 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657296373533 -0.0065730746481 -0.00657307465251 Force two-norm initial, final = 2.78183e-05 2.09885e-06 Force max component initial, final = 2.05414e-05 4.77895e-07 Final line search alpha, max atom move = 1 4.77895e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.079 | 39.079 | 39.079 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1155 | 1.1155 | 1.1155 | 0.0 | 2.55 Output | 0.023683 | 0.023683 | 0.023683 | 0.0 | 0.05 Modify | 0.051515 | 0.051515 | 0.051515 | 0.0 | 0.12 Other | | 3.421 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180013 -0.006574594 -0.006574594 -0.0020088649 0.0058174737 -0.0053124436 -0.0065316246 -0.006574594 0 1180019 -0.0065745969 -0.0065745969 -0.00097739527 0.0047149303 -0.0035827411 -0.004064375 -0.0065745969 0 Loop time of 0.046736 on 1 procs for 6 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657459403406 -0.00657459686076 -0.00657459686076 Force two-norm initial, final = 2.74875e-05 1.96356e-05 Force max component initial, final = 1.72322e-05 1.24376e-05 Final line search alpha, max atom move = 0.5 6.2188e-06 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046182 | 0.046182 | 0.046182 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.02 Other | | 0.0003996 | | | 0.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180019 -0.0065754292 -0.0065754292 -0.0020594795 0.010562421 -0.0089565402 -0.0077843192 -0.0065754292 0 1180100 -0.0065754477 -0.0065754477 -6.5450027e-07 8.9407237e-05 -7.7711134e-05 -1.3659604e-05 -0.0065754477 0 1180200 -0.0065754527 -0.0065754527 -6.9514791e-07 -5.5185651e-07 -1.4281521e-07 -1.390772e-06 -0.0065754527 0 1180300 -0.0065754576 -0.0065754576 -6.6871515e-07 -7.7000436e-07 9.0576568e-08 -1.3267177e-06 -0.0065754576 0 1180400 -0.0065754622 -0.0065754622 -6.4338913e-07 -7.5057702e-07 9.2506081e-08 -1.2720964e-06 -0.0065754622 0 1180500 -0.0065754667 -0.0065754667 -6.193426e-07 -7.3118025e-07 9.3545289e-08 -1.2203928e-06 -0.0065754667 0 1180600 -0.0065754709 -0.0065754709 -5.9650494e-07 -7.124459e-07 9.436718e-08 -1.1714361e-06 -0.0065754709 0 1180700 -0.0065754751 -0.0065754751 -5.7480904e-07 -6.9434848e-07 9.4990495e-08 -1.1250691e-06 -0.0065754751 0 1180800 -0.006575479 -0.006575479 -5.5419167e-07 -6.768619e-07 9.5431026e-08 -1.0811441e-06 -0.006575479 0 1180900 -0.0065754828 -0.0065754828 -5.345933e-07 -6.5996138e-07 9.5703487e-08 -1.039522e-06 -0.0065754828 0 1181000 -0.0065754865 -0.0065754865 -5.1595784e-07 -6.4362326e-07 9.5821608e-08 -1.0000719e-06 -0.0065754865 0 1181100 -0.0065754901 -0.0065754901 -4.9823248e-07 -6.2782503e-07 9.5798197e-08 -9.626706e-07 -0.0065754901 0 1181200 -0.0065754935 -0.0065754935 -4.8136745e-07 -6.1254523e-07 9.5645177e-08 -9.2720229e-07 -0.0065754935 0 1181300 -0.0065754968 -0.0065754968 -4.6531585e-07 -5.9776338e-07 9.537368e-08 -8.9355784e-07 -0.0065754968 0 1181400 -0.0065755 -0.0065755 -4.500335e-07 -5.8345998e-07 9.4994051e-08 -8.6163458e-07 -0.0065755 0 1181500 -0.0065755031 -0.0065755031 -4.3547875e-07 -5.6961639e-07 9.4515962e-08 -8.3133583e-07 -0.0065755031 0 1181600 -0.0065755061 -0.0065755061 -4.2161236e-07 -5.5621485e-07 9.3948371e-08 -8.025706e-07 -0.0065755061 0 1181700 -0.006575509 -0.006575509 -4.083973e-07 -5.4323839e-07 9.3299658e-08 -7.7525317e-07 -0.006575509 0 1181800 -0.0065755117 -0.0065755117 -3.9579869e-07 -5.3067079e-07 9.2577586e-08 -7.4930287e-07 -0.0065755117 0 1181900 -0.0065755145 -0.0065755145 -3.8378365e-07 -5.1849661e-07 9.178939e-08 -7.2464373e-07 -0.0065755145 0 1182000 -0.0065755171 -0.0065755171 -3.7232112e-07 -5.0670102e-07 9.0941786e-08 -7.0120413e-07 -0.0065755171 0 1182100 -0.0065755196 -0.0065755196 -3.6138187e-07 -4.9526991e-07 9.0041009e-08 -6.7891671e-07 -0.0065755196 0 1182200 -0.0065755221 -0.0065755221 -3.5093826e-07 -4.8418974e-07 8.9092868e-08 -6.5771791e-07 -0.0065755221 0 1182300 -0.0065755245 -0.0065755245 -3.4096426e-07 -4.7344759e-07 8.8102729e-08 -6.3754793e-07 -0.0065755245 0 1182400 -0.0065755268 -0.0065755268 -3.314353e-07 -4.630311e-07 8.7075574e-08 -6.1835038e-07 -0.0065755268 0 1182500 -0.0065755291 -0.0065755291 -3.2232817e-07 -4.5292841e-07 8.6016032e-08 -6.0007215e-07 -0.0065755291 0 1182600 -0.0065755313 -0.0065755313 -3.1362099e-07 -4.4312819e-07 8.4928377e-08 -5.8266316e-07 -0.0065755313 0 1182700 -0.0065755334 -0.0065755334 -3.0529308e-07 -4.3361958e-07 8.3816576e-08 -5.6607622e-07 -0.0065755334 0 1182800 -0.0065755355 -0.0065755355 -2.9732493e-07 -4.2439221e-07 8.2684276e-08 -5.5026687e-07 -0.0065755355 0 1182900 -0.0065755375 -0.0065755375 -2.8969812e-07 -4.1543608e-07 8.1534864e-08 -5.3519314e-07 -0.0065755375 0 1183000 -0.0065755395 -0.0065755395 -2.8239524e-07 -4.0674167e-07 8.037147e-08 -5.2081553e-07 -0.0065755395 0 1183100 -0.0065755414 -0.0065755414 -2.7539985e-07 -3.982998e-07 7.9196973e-08 -5.0709673e-07 -0.0065755414 0 1183200 -0.0065755433 -0.0065755433 -2.6869642e-07 -3.9010171e-07 7.8014017e-08 -4.9400157e-07 -0.0065755433 0 1183300 -0.0065755451 -0.0065755451 -2.6227027e-07 -3.8213896e-07 7.6825053e-08 -4.8149692e-07 -0.0065755451 0 1183400 -0.0065755469 -0.0065755469 -2.5610754e-07 -3.7440346e-07 7.5632324e-08 -4.6955147e-07 -0.0065755469 0 1183500 -0.0065755486 -0.0065755486 -2.501951e-07 -3.6688747e-07 7.4437883e-08 -4.5813571e-07 -0.0065755486 0 1183600 -0.0065755503 -0.0065755503 -2.4452057e-07 -3.5958355e-07 7.3243636e-08 -4.4722181e-07 -0.0065755503 0 1183700 -0.006575552 -0.006575552 -2.3907224e-07 -3.5248452e-07 7.2051272e-08 -4.3678347e-07 -0.006575552 0 1183800 -0.0065755536 -0.0065755536 -2.33839e-07 -3.4558352e-07 7.0862412e-08 -4.2679589e-07 -0.0065755536 0 1183900 -0.0065755552 -0.0065755552 -2.2881038e-07 -3.3887394e-07 6.9678477e-08 -4.1723567e-07 -0.0065755552 0 1184000 -0.0065755567 -0.0065755567 -2.2397646e-07 -3.3234944e-07 6.8500779e-08 -4.0808071e-07 -0.0065755567 0 1184100 -0.0065755583 -0.0065755583 -2.1932785e-07 -3.2600393e-07 6.7330508e-08 -3.9931015e-07 -0.0065755583 0 1184200 -0.0065755598 -0.0065755598 -2.1485567e-07 -3.1983152e-07 6.6168742e-08 -3.9090425e-07 -0.0065755598 0 1184300 -0.0065755612 -0.0065755612 -2.1055152e-07 -3.1382657e-07 6.5016449e-08 -3.8284444e-07 -0.0065755612 0 1184400 -0.0065755627 -0.0065755627 -2.0640743e-07 -3.0798367e-07 6.3874503e-08 -3.7511313e-07 -0.0065755627 0 1184500 -0.0065755641 -0.0065755641 -2.0241585e-07 -3.0229756e-07 6.2743715e-08 -3.6769369e-07 -0.0065755641 0 1184600 -0.0065755654 -0.0065755654 -1.9856965e-07 -2.9676324e-07 6.1624757e-08 -3.6057047e-07 -0.0065755654 0 1184700 -0.0065755668 -0.0065755668 -1.9486207e-07 -2.9137586e-07 6.051827e-08 -3.5372862e-07 -0.0065755668 0 1184800 -0.0065755681 -0.0065755681 -1.9128669e-07 -2.8613075e-07 5.9424809e-08 -3.4715412e-07 -0.0065755681 0 1184900 -0.0065755694 -0.0065755694 -1.8783743e-07 -2.8102342e-07 5.8344849e-08 -3.4083373e-07 -0.0065755694 0 1185000 -0.0065755707 -0.0065755707 -1.8450855e-07 -2.7604955e-07 5.7278821e-08 -3.3475492e-07 -0.0065755707 0 1185100 -0.006575572 -0.006575572 -1.8129458e-07 -2.7120496e-07 5.6227082e-08 -3.2890587e-07 -0.006575572 0 1185200 -0.0065755732 -0.0065755732 -1.7819033e-07 -2.6648561e-07 5.5189961e-08 -3.2327533e-07 -0.0065755732 0 1185300 -0.0065755744 -0.0065755744 -1.751909e-07 -2.6188767e-07 5.4167726e-08 -3.1785275e-07 -0.0065755744 0 1185400 -0.0065755756 -0.0065755756 -1.7229163e-07 -2.5740737e-07 5.3160578e-08 -3.1262809e-07 -0.0065755756 0 1185500 -0.0065755768 -0.0065755768 -1.6948809e-07 -2.5304111e-07 5.2168707e-08 -3.0759186e-07 -0.0065755768 0 1185600 -0.0065755779 -0.0065755779 -1.6677608e-07 -2.4878542e-07 5.1192239e-08 -3.0273507e-07 -0.0065755779 0 1185700 -0.0065755791 -0.0065755791 -1.6415162e-07 -2.4463693e-07 5.0231307e-08 -2.9804925e-07 -0.0065755791 0 1185800 -0.0065755802 -0.0065755802 -1.6161093e-07 -2.4059241e-07 4.9285949e-08 -2.9352634e-07 -0.0065755802 0 1185900 -0.0065755813 -0.0065755813 -1.5915041e-07 -2.3664874e-07 4.8356222e-08 -2.8915872e-07 -0.0065755813 0 1186000 -0.0065755824 -0.0065755824 -1.5676663e-07 -2.3280289e-07 4.744215e-08 -2.8493916e-07 -0.0065755824 0 1186100 -0.0065755835 -0.0065755835 -1.5445636e-07 -2.2905194e-07 4.6543705e-08 -2.8086086e-07 -0.0065755835 0 1186200 -0.0065755845 -0.0065755845 -1.5221651e-07 -2.2539309e-07 4.5660867e-08 -2.7691732e-07 -0.0065755845 0 1186300 -0.0065755856 -0.0065755856 -1.5004415e-07 -2.2182362e-07 4.4793562e-08 -2.7310239e-07 -0.0065755856 0 1186400 -0.0065755866 -0.0065755866 -1.4793647e-07 -2.183409e-07 4.3941741e-08 -2.6941027e-07 -0.0065755866 0 1186500 -0.0065755876 -0.0065755876 -1.4589085e-07 -2.1494238e-07 4.3105287e-08 -2.6583545e-07 -0.0065755876 0 1186600 -0.0065755886 -0.0065755886 -1.4390472e-07 -2.1162561e-07 4.2284115e-08 -2.6237268e-07 -0.0065755886 0 1186700 -0.0065755896 -0.0065755896 -1.4197572e-07 -2.0838823e-07 4.1478091e-08 -2.5901701e-07 -0.0065755896 0 1186800 -0.0065755906 -0.0065755906 -1.4010154e-07 -2.0522794e-07 4.0687076e-08 -2.5576375e-07 -0.0065755906 0 1186900 -0.0065755916 -0.0065755916 -1.3827999e-07 -2.0214251e-07 3.9910945e-08 -2.526084e-07 -0.0065755916 0 1187000 -0.0065755925 -0.0065755925 -1.3650901e-07 -1.9912981e-07 3.9149523e-08 -2.4954674e-07 -0.0065755925 0 1187100 -0.0065755934 -0.0065755934 -1.3478661e-07 -1.9618775e-07 3.8402655e-08 -2.4657474e-07 -0.0065755934 0 1187200 -0.0065755944 -0.0065755944 -1.3311092e-07 -1.9331434e-07 3.7670165e-08 -2.4368858e-07 -0.0065755944 0 1187300 -0.0065755953 -0.0065755953 -1.3148013e-07 -1.9050762e-07 3.6951868e-08 -2.4088465e-07 -0.0065755953 0 1187400 -0.0065755962 -0.0065755962 -1.2989254e-07 -1.8776573e-07 3.624758e-08 -2.3815948e-07 -0.0065755962 0 1187500 -0.0065755971 -0.0065755971 -1.283465e-07 -1.8508683e-07 3.5557116e-08 -2.355098e-07 -0.0065755971 0 1187600 -0.006575598 -0.006575598 -1.2684047e-07 -1.8246918e-07 3.4880259e-08 -2.3293251e-07 -0.006575598 0 1187700 -0.0065755989 -0.0065755989 -1.2537294e-07 -1.7991103e-07 3.4216836e-08 -2.3042462e-07 -0.0065755989 0 1187800 -0.0065755997 -0.0065755997 -1.2394251e-07 -1.7741079e-07 3.356662e-08 -2.2798335e-07 -0.0065755997 0 1187900 -0.0065756006 -0.0065756006 -1.2254781e-07 -1.7496683e-07 3.2929419e-08 -2.2560601e-07 -0.0065756006 0 1188000 -0.0065756014 -0.0065756014 -1.2118754e-07 -1.7257759e-07 3.2305016e-08 -2.2329005e-07 -0.0065756014 0 1188100 -0.0065756023 -0.0065756023 -1.1986048e-07 -1.7024158e-07 3.1693201e-08 -2.2103305e-07 -0.0065756023 0 1188200 -0.0065756031 -0.0065756031 -1.1856544e-07 -1.6795736e-07 3.1093752e-08 -2.1883272e-07 -0.0065756031 0 1188300 -0.0065756039 -0.0065756039 -1.1730128e-07 -1.657235e-07 3.0506478e-08 -2.1668683e-07 -0.0065756039 0 1188400 -0.0065756047 -0.0065756047 -1.1606693e-07 -1.6353864e-07 2.9931157e-08 -2.1459332e-07 -0.0065756047 0 1188500 -0.0065756055 -0.0065756055 -1.1486136e-07 -1.6140147e-07 2.9367562e-08 -2.1255017e-07 -0.0065756055 0 1188600 -0.0065756063 -0.0065756063 -1.1368357e-07 -1.5931069e-07 2.8815499e-08 -2.1055551e-07 -0.0065756063 0 1188700 -0.0065756071 -0.0065756071 -1.1253261e-07 -1.5726505e-07 2.8274749e-08 -2.0860752e-07 -0.0065756071 0 1188800 -0.0065756079 -0.0065756079 -1.1140758e-07 -1.5526338e-07 2.7745102e-08 -2.0670447e-07 -0.0065756079 0 1188900 -0.0065756087 -0.0065756087 -1.1030762e-07 -1.5330449e-07 2.7226346e-08 -2.0484471e-07 -0.0065756087 0 1189000 -0.0065756095 -0.0065756095 -1.0923187e-07 -1.5138722e-07 2.6718282e-08 -2.0302668e-07 -0.0065756095 0 1189100 -0.0065756102 -0.0065756102 -1.0817958e-07 -1.4951053e-07 2.6220678e-08 -2.0124889e-07 -0.0065756102 0 1189200 -0.006575611 -0.006575611 -1.0714994e-07 -1.476733e-07 2.5733357e-08 -1.9950988e-07 -0.006575611 0 1189300 -0.0065756117 -0.0065756117 -1.0614225e-07 -1.4587452e-07 2.5256105e-08 -1.9780832e-07 -0.0065756117 0 1189400 -0.0065756125 -0.0065756125 -1.0515578e-07 -1.4411317e-07 2.4788717e-08 -1.961429e-07 -0.0065756125 0 1189500 -0.0065756132 -0.0065756132 -1.0418988e-07 -1.423883e-07 2.4331001e-08 -1.9451234e-07 -0.0065756132 0 1189600 -0.0065756139 -0.0065756139 -1.032439e-07 -1.4069894e-07 2.3882754e-08 -1.929155e-07 -0.0065756139 0 1189700 -0.0065756147 -0.0065756147 -1.0231721e-07 -1.3904419e-07 2.3443791e-08 -1.9135122e-07 -0.0065756147 0 1189800 -0.0065756154 -0.0065756154 -1.0140922e-07 -1.3742315e-07 2.3013911e-08 -1.898184e-07 -0.0065756154 0 1189900 -0.0065756161 -0.0065756161 -1.0051935e-07 -1.3583497e-07 2.2592933e-08 -1.8831603e-07 -0.0065756161 0 1190000 -0.0065756168 -0.0065756168 -9.9647071e-08 -1.3427879e-07 2.2180666e-08 -1.8684308e-07 -0.0065756168 0 1190019 -0.0065756169 -0.0065756169 -9.9483287e-08 -1.3398668e-07 2.2103303e-08 -1.8656648e-07 -0.0065756169 0 Loop time of 43.7753 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657542919135 -0.00657561691162 -0.00657561691863 Force two-norm initial, final = 4.25374e-05 2.64623e-06 Force max component initial, final = 2.78648e-05 6.06626e-07 Final line search alpha, max atom move = 1 6.06626e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.639 | 39.639 | 39.639 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1129 | 1.1129 | 1.1129 | 0.0 | 2.54 Output | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.04 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 2.972 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190019 -0.0065755527 -0.0065755527 9.5189924e-05 0.0057010548 -0.0056482031 0.0002327181 -0.0065755527 0 1190100 -0.0065755572 -0.0065755572 -7.6269831e-08 4.857082e-05 -4.8277411e-05 -5.2221753e-07 -0.0065755572 0 1190200 -0.0065755579 -0.0065755579 -9.390418e-08 2.5752543e-07 -3.5792197e-07 -1.81316e-07 -0.0065755579 0 1190300 -0.0065755585 -0.0065755585 -9.3235014e-08 1.2159087e-07 -2.2347865e-07 -1.7781726e-07 -0.0065755585 0 1190400 -0.0065755592 -0.0065755592 -9.2522828e-08 1.1985457e-07 -2.2087105e-07 -1.76552e-07 -0.0065755592 0 1190500 -0.0065755598 -0.0065755598 -9.1822263e-08 1.185143e-07 -2.1866703e-07 -1.7531406e-07 -0.0065755598 0 1190600 -0.0065755605 -0.0065755605 -9.1133187e-08 1.1719833e-07 -2.1650175e-07 -1.7409614e-07 -0.0065755605 0 1190700 -0.0065755611 -0.0065755611 -9.0455313e-08 1.1590515e-07 -2.1437338e-07 -1.728977e-07 -0.0065755611 0 1190800 -0.0065755618 -0.0065755618 -8.9788379e-08 1.1463426e-07 -2.1228113e-07 -1.7171826e-07 -0.0065755618 0 1190900 -0.0065755624 -0.0065755624 -8.9132114e-08 1.1338521e-07 -2.102242e-07 -1.7055735e-07 -0.0065755624 0 1191000 -0.006575563 -0.006575563 -8.8486262e-08 1.1215753e-07 -2.0820183e-07 -1.6941449e-07 -0.006575563 0 1191100 -0.0065755636 -0.0065755636 -8.7850584e-08 1.1095077e-07 -2.0621327e-07 -1.6828926e-07 -0.0065755636 0 1191200 -0.0065755643 -0.0065755643 -8.7224832e-08 1.0976451e-07 -2.042578e-07 -1.6718121e-07 -0.0065755643 0 1191300 -0.0065755649 -0.0065755649 -8.6608768e-08 1.0859831e-07 -2.023347e-07 -1.6608991e-07 -0.0065755649 0 1191400 -0.0065755655 -0.0065755655 -8.6002179e-08 1.0745174e-07 -2.0044329e-07 -1.6501499e-07 -0.0065755655 0 1191500 -0.0065755661 -0.0065755661 -8.5404842e-08 1.0632441e-07 -1.9858289e-07 -1.6395605e-07 -0.0065755661 0 1191600 -0.0065755667 -0.0065755667 -8.4816541e-08 1.0521591e-07 -1.9675284e-07 -1.629127e-07 -0.0065755667 0 1191700 -0.0065755673 -0.0065755673 -8.4237074e-08 1.0412586e-07 -1.949525e-07 -1.6188458e-07 -0.0065755673 0 1191800 -0.0065755679 -0.0065755679 -8.3666243e-08 1.0305386e-07 -1.9318124e-07 -1.6087135e-07 -0.0065755679 0 1191900 -0.0065755685 -0.0065755685 -8.3103847e-08 1.0199956e-07 -1.9143846e-07 -1.5987264e-07 -0.0065755685 0 1192000 -0.0065755691 -0.0065755691 -8.2549706e-08 1.0096258e-07 -1.8972355e-07 -1.5888815e-07 -0.0065755691 0 1192100 -0.0065755697 -0.0065755697 -8.2003623e-08 9.9942574e-08 -1.8803593e-07 -1.5791751e-07 -0.0065755697 0 1192200 -0.0065755703 -0.0065755703 -8.1465433e-08 9.8939184e-08 -1.8637503e-07 -1.5696045e-07 -0.0065755703 0 1192300 -0.0065755708 -0.0065755708 -8.0934972e-08 9.7952066e-08 -1.847403e-07 -1.5601668e-07 -0.0065755708 0 1192400 -0.0065755714 -0.0065755714 -8.0412054e-08 9.6980904e-08 -1.8313121e-07 -1.5508586e-07 -0.0065755714 0 1192500 -0.006575572 -0.006575572 -7.9896524e-08 9.6025364e-08 -1.8154721e-07 -1.5416773e-07 -0.006575572 0 1192600 -0.0065755725 -0.0065755725 -7.9388226e-08 9.5085131e-08 -1.7998779e-07 -1.5326202e-07 -0.0065755725 0 1192700 -0.0065755731 -0.0065755731 -7.8886996e-08 9.4159895e-08 -1.7845245e-07 -1.5236843e-07 -0.0065755731 0 1192800 -0.0065755737 -0.0065755737 -7.83927e-08 9.3249345e-08 -1.769407e-07 -1.5148674e-07 -0.0065755737 0 1192900 -0.0065755742 -0.0065755742 -7.7905185e-08 9.2353196e-08 -1.7545207e-07 -1.5061668e-07 -0.0065755742 0 1193000 -0.0065755748 -0.0065755748 -7.7424309e-08 9.1471151e-08 -1.7398607e-07 -1.4975801e-07 -0.0065755748 0 1193100 -0.0065755753 -0.0065755753 -7.6949932e-08 9.0602932e-08 -1.7254225e-07 -1.4891048e-07 -0.0065755753 0 1193200 -0.0065755759 -0.0065755759 -7.6481932e-08 8.9748254e-08 -1.7112017e-07 -1.4807388e-07 -0.0065755759 0 1193300 -0.0065755764 -0.0065755764 -7.6020157e-08 8.8906859e-08 -1.6971939e-07 -1.4724794e-07 -0.0065755764 0 1193400 -0.006575577 -0.006575577 -7.5564502e-08 8.807847e-08 -1.6833948e-07 -1.4643249e-07 -0.006575577 0 1193500 -0.0065755775 -0.0065755775 -7.5114832e-08 8.7262837e-08 -1.6698003e-07 -1.456273e-07 -0.0065755775 0 1193600 -0.006575578 -0.006575578 -7.4671035e-08 8.6459701e-08 -1.6564064e-07 -1.4483216e-07 -0.006575578 0 1193700 -0.0065755786 -0.0065755786 -7.4232983e-08 8.5668826e-08 -1.643209e-07 -1.4404688e-07 -0.0065755786 0 1193800 -0.0065755791 -0.0065755791 -7.3800578e-08 8.4889953e-08 -1.6302043e-07 -1.4327125e-07 -0.0065755791 0 1193900 -0.0065755796 -0.0065755796 -7.3373693e-08 8.4122859e-08 -1.6173885e-07 -1.4250509e-07 -0.0065755796 0 1194000 -0.0065755801 -0.0065755801 -7.2952225e-08 8.3367319e-08 -1.6047578e-07 -1.4174821e-07 -0.0065755801 0 1194100 -0.0065755807 -0.0065755807 -7.2536077e-08 8.2623093e-08 -1.5923089e-07 -1.4100044e-07 -0.0065755807 0 1194200 -0.0065755812 -0.0065755812 -7.2125138e-08 8.1889967e-08 -1.5800378e-07 -1.402616e-07 -0.0065755812 0 1194300 -0.0065755817 -0.0065755817 -7.1719308e-08 8.116773e-08 -1.5679415e-07 -1.395315e-07 -0.0065755817 0 1194400 -0.0065755822 -0.0065755822 -7.1318497e-08 8.0456156e-08 -1.5560164e-07 -1.3881001e-07 -0.0065755822 0 1194500 -0.0065755827 -0.0065755827 -7.0922601e-08 7.9755055e-08 -1.5442592e-07 -1.3809694e-07 -0.0065755827 0 1194600 -0.0065755832 -0.0065755832 -7.0531536e-08 7.9064222e-08 -1.5326668e-07 -1.3739215e-07 -0.0065755832 0 1194700 -0.0065755837 -0.0065755837 -7.0145205e-08 7.8383455e-08 -1.5212359e-07 -1.3669548e-07 -0.0065755837 0 1194800 -0.0065755842 -0.0065755842 -6.9763529e-08 7.7712558e-08 -1.5099635e-07 -1.3600679e-07 -0.0065755842 0 1194900 -0.0065755847 -0.0065755847 -6.9386405e-08 7.7051355e-08 -1.4988467e-07 -1.353259e-07 -0.0065755847 0 1195000 -0.0065755852 -0.0065755852 -6.9013765e-08 7.6399661e-08 -1.4878825e-07 -1.346527e-07 -0.0065755852 0 1195100 -0.0065755857 -0.0065755857 -6.8645522e-08 7.5757279e-08 -1.4770679e-07 -1.3398705e-07 -0.0065755857 0 1195200 -0.0065755862 -0.0065755862 -6.8281596e-08 7.5124051e-08 -1.4664003e-07 -1.3332881e-07 -0.0065755862 0 1195300 -0.0065755867 -0.0065755867 -6.7921911e-08 7.4499788e-08 -1.4558769e-07 -1.3267783e-07 -0.0065755867 0 1195400 -0.0065755872 -0.0065755872 -6.7566395e-08 7.3884338e-08 -1.4454949e-07 -1.3203404e-07 -0.0065755872 0 1195500 -0.0065755877 -0.0065755877 -6.7214962e-08 7.327753e-08 -1.4352517e-07 -1.3139724e-07 -0.0065755877 0 1195600 -0.0065755882 -0.0065755882 -6.6867553e-08 7.2679191e-08 -1.4251449e-07 -1.3076736e-07 -0.0065755882 0 1195700 -0.0065755886 -0.0065755886 -6.6524084e-08 7.2089193e-08 -1.4151719e-07 -1.3014425e-07 -0.0065755886 0 1195800 -0.0065755891 -0.0065755891 -6.6184493e-08 7.1507348e-08 -1.4053302e-07 -1.2952781e-07 -0.0065755891 0 1195900 -0.0065755896 -0.0065755896 -6.5848717e-08 7.0933523e-08 -1.3956175e-07 -1.2891793e-07 -0.0065755896 0 1196000 -0.0065755901 -0.0065755901 -6.5516684e-08 7.0367567e-08 -1.3860313e-07 -1.2831449e-07 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-0.0065756057 0 1199700 -0.0065756061 -0.0065756061 -5.5376607e-08 5.3858293e-08 -1.1029084e-07 -1.0969727e-07 -0.0065756061 0 1199800 -0.0065756065 -0.0065756065 -5.5149866e-08 5.3507683e-08 -1.096808e-07 -1.0927648e-07 -0.0065756065 0 1199900 -0.0065756069 -0.0065756069 -5.492514e-08 5.3161089e-08 -1.0907728e-07 -1.0885923e-07 -0.0065756069 0 1200000 -0.0065756073 -0.0065756073 -5.4702447e-08 5.2818412e-08 -1.084802e-07 -1.0844555e-07 -0.0065756073 0 1200019 -0.0065756074 -0.0065756074 -5.4660355e-08 5.2753747e-08 -1.0836747e-07 -1.0836734e-07 -0.0065756074 0 Loop time of 43.7672 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657555272017 -0.00657560735925 -0.00657560736321 Force two-norm initial, final = 2.13351e-05 1.98859e-06 Force max component initial, final = 1.50378e-05 3.87152e-07 Final line search alpha, max atom move = 1 3.87152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.573 | 39.573 | 39.573 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94442 | 0.94442 | 0.94442 | 0.0 | 2.16 Output | 0.02369 | 0.02369 | 0.02369 | 0.0 | 0.05 Modify | 0.010727 | 0.010727 | 0.010727 | 0.0 | 0.02 Other | | 3.215 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200019 -0.0065743797 -0.0065743797 0.0015688067 0.0050988341 -0.0060477372 0.0056553233 -0.0065743797 0 1200100 -0.0065743859 -0.0065743859 -5.7720456e-08 4.1386598e-05 -4.8517544e-05 6.9577846e-06 -0.0065743859 0 1200200 -0.006574387 -0.006574387 -7.8231969e-08 -9.0895678e-07 1.1623004e-06 -4.8803948e-07 -0.006574387 0 1200300 -0.0065743881 -0.0065743881 -7.3574556e-08 -1.0014235e-06 1.2482038e-06 -4.6750396e-07 -0.0065743881 0 1200400 -0.0065743892 -0.0065743892 -6.9228084e-08 -9.7011595e-07 1.2105485e-06 -4.4811677e-07 -0.0065743892 0 1200500 -0.0065743902 -0.0065743902 -6.5200151e-08 -9.3953755e-07 1.1737189e-06 -4.2978177e-07 -0.0065743902 0 1200600 -0.0065743912 -0.0065743912 -6.1468851e-08 -9.0999267e-07 1.1380131e-06 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-0.0065744226 0 1209700 -0.0065744228 -0.0065744228 -2.251144e-08 -4.9647765e-08 4.593434e-08 -6.3820894e-08 -0.0065744228 0 1209800 -0.006574423 -0.006574423 -2.2547242e-08 -4.777298e-08 4.3467192e-08 -6.3335936e-08 -0.006574423 0 1209900 -0.0065744232 -0.0065744232 -2.2581728e-08 -4.5947362e-08 4.1065119e-08 -6.2862941e-08 -0.0065744232 0 1210000 -0.0065744234 -0.0065744234 -2.2614906e-08 -4.4169514e-08 3.87263e-08 -6.2401504e-08 -0.0065744234 0 1210019 -0.0065744234 -0.0065744234 -2.2621063e-08 -4.3837008e-08 3.8288924e-08 -6.2315107e-08 -0.0065744234 0 Loop time of 44.014 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657437973652 -0.00657442343964 -0.00657442344157 Force two-norm initial, final = 2.58952e-05 1.38822e-06 Force max component initial, final = 1.59523e-05 2.63588e-07 Final line search alpha, max atom move = 1 2.63588e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96209 | 0.96209 | 0.96209 | 0.0 | 2.19 Output | 0.0033023 | 0.0033023 | 0.0033023 | 0.0 | 0.01 Modify | 0.047586 | 0.047586 | 0.047586 | 0.0 | 0.11 Other | | 3.305 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210019 -0.0065713824 -0.0065713824 0.00396048 0.0044988126 -0.0047976953 0.012180323 -0.0065713824 0 1210100 -0.0065713955 -0.0065713955 -2.3718909e-07 2.527789e-05 -3.9352576e-05 1.3363119e-05 -0.0065713955 0 1210200 -0.0065714008 -0.0065714008 -2.6054448e-07 -3.3671881e-06 4.9556038e-06 -2.3700492e-06 -0.0065714008 0 1210300 -0.0065714057 -0.0065714057 -2.3653867e-07 -3.3527016e-06 4.9076057e-06 -2.2645202e-06 -0.0065714057 0 1210400 -0.0065714104 -0.0065714104 -2.1433115e-07 -3.2471786e-06 4.7655599e-06 -2.1613747e-06 -0.0065714104 0 1210500 -0.0065714149 -0.0065714149 -1.9380053e-07 -3.1453611e-06 4.627876e-06 -2.0639165e-06 -0.0065714149 0 1210600 -0.0065714191 -0.0065714191 -1.7482671e-07 -3.0473408e-06 4.494649e-06 -1.9717883e-06 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-0.0065715097 0 1219800 -0.0065715099 -0.0065715099 1.2088876e-08 -3.184306e-07 4.9468312e-07 -1.3998589e-07 -0.0065715099 0 1219900 -0.0065715101 -0.0065715101 1.1775377e-08 -3.1251684e-07 4.8540706e-07 -1.3756409e-07 -0.0065715101 0 1220000 -0.0065715103 -0.0065715103 1.146713e-08 -3.0674406e-07 4.7635028e-07 -1.3520483e-07 -0.0065715103 0 1220019 -0.0065715103 -0.0065715103 1.1409157e-08 -3.0566283e-07 4.7465377e-07 -1.3476348e-07 -0.0065715103 0 Loop time of 43.9184 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657138240935 -0.00657151031135 -0.00657151031333 Force two-norm initial, final = 3.73005e-05 1.40654e-06 Force max component initial, final = 3.21313e-05 2.45821e-07 Final line search alpha, max atom move = 1 2.45821e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1824 | 1.1824 | 1.1824 | 0.0 | 2.69 Output | 0.0033226 | 0.0033226 | 0.0033226 | 0.0 | 0.01 Modify | 0.05152 | 0.05152 | 0.05152 | 0.0 | 0.12 Other | | 3.27 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220019 -0.0065670958 -0.0065670958 0.005729642 0.0030633259 -0.004192259 0.018317859 -0.0065670958 0 1220100 -0.0065671219 -0.0065671219 -4.1457634e-07 8.5142967e-06 -2.7924609e-05 1.8166583e-05 -0.0065671219 0 1220200 -0.0065671345 -0.0065671345 -4.4582442e-07 -5.4702837e-06 1.026096e-05 -6.12815e-06 -0.0065671345 0 1220300 -0.0065671464 -0.0065671464 -3.9402209e-07 -5.3466708e-06 1.0020785e-05 -5.8561802e-06 -0.0065671464 0 1220400 -0.0065671577 -0.0065671577 -3.4645444e-07 -5.1675202e-06 9.7198769e-06 -5.59172e-06 -0.0065671577 0 1220500 -0.0065671683 -0.0065671683 -3.0280312e-07 -4.9956638e-06 9.4293552e-06 -5.3421008e-06 -0.0065671683 0 1220600 -0.0065671784 -0.0065671784 -2.627684e-07 -4.8309138e-06 9.1489859e-06 -5.1063774e-06 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-0.0065674015 -0.0065674015 5.3567962e-08 -5.4183047e-07 1.1113089e-06 -4.0877453e-07 -0.0065674015 0 1229900 -0.0065674021 -0.0065674021 5.2761773e-08 -5.3306366e-07 1.0934095e-06 -4.0206049e-07 -0.0065674021 0 1230000 -0.0065674026 -0.0065674026 5.1971646e-08 -5.2450263e-07 1.0759271e-06 -3.9550951e-07 -0.0065674026 0 1230019 -0.0065674027 -0.0065674027 5.1823311e-08 -5.228988e-07 1.0726516e-06 -3.9428284e-07 -0.0065674027 0 Loop time of 43.7153 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656709583721 -0.00656740267624 -0.00656740268143 Force two-norm initial, final = 5.16001e-05 2.27702e-06 Force max component initial, final = 4.83331e-05 5.75211e-07 Final line search alpha, max atom move = 1 5.75211e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0268 | 1.0268 | 1.0268 | 0.0 | 2.35 Output | 0.0033605 | 0.0033605 | 0.0033605 | 0.0 | 0.01 Modify | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.25 Other | | 3.205 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230019 -0.0065617453 -0.0065617453 0.0074118148 0.0018021171 -0.0030259575 0.023459285 -0.0065617453 0 1230100 -0.0065617865 -0.0065617865 -3.7373717e-07 -6.2339557e-06 -1.4322793e-05 1.9435538e-05 -0.0065617865 0 1230200 -0.0065618078 -0.0065618078 -4.2885167e-07 -5.734608e-06 1.567321e-05 -1.1225157e-05 -0.0065618078 0 1230300 -0.0065618279 -0.0065618279 -3.5313956e-07 -5.5540392e-06 1.5220473e-05 -1.0725853e-05 -0.0065618279 0 1230400 -0.0065618469 -0.0065618469 -2.8432042e-07 -5.352837e-06 1.4743565e-05 -1.0243689e-05 -0.0065618469 0 1230500 -0.0065618649 -0.0065618649 -2.2184853e-07 -5.1608889e-06 1.4284465e-05 -9.7891214e-06 -0.0065618649 0 1230600 -0.0065618818 -0.0065618818 -1.6520203e-07 -4.9777716e-06 1.384251e-05 -9.3603447e-06 -0.0065618818 0 1230700 -0.0065618979 -0.0065618979 -1.1390093e-07 -4.803e-06 1.341698e-05 -8.9556826e-06 -0.0065618979 0 1230800 -0.0065619131 -0.0065619131 -6.7503691e-08 -4.6361194e-06 1.3007186e-05 -8.5735775e-06 -0.0065619131 0 1230900 -0.0065619276 -0.0065619276 -2.5604115e-08 -4.4767039e-06 1.2612473e-05 -8.2125815e-06 -0.0065619276 0 1231000 -0.0065619413 -0.0065619413 1.217147e-08 -4.3243539e-06 1.2232217e-05 -7.8713483e-06 -0.0065619413 0 1231100 -0.0065619543 -0.0065619543 4.6166835e-08 -4.1786948e-06 1.1865821e-05 -7.5486257e-06 -0.0065619543 0 1231200 -0.0065619666 -0.0065619666 7.6698234e-08 -4.0393747e-06 1.1512718e-05 -7.2432485e-06 -0.0065619666 0 1231300 -0.0065619784 -0.0065619784 1.0405656e-07 -3.9060634e-06 1.1172365e-05 -6.9541321e-06 -0.0065619784 0 1231400 -0.0065619895 -0.0065619895 1.2850945e-07 -3.7784503e-06 1.0844245e-05 -6.6802664e-06 -0.0065619895 0 1231500 -0.0065620002 -0.0065620002 1.5030307e-07 -3.6562437e-06 1.0527863e-05 -6.4207105e-06 -0.0065620002 0 1231600 -0.0065620103 -0.0065620103 1.6966384e-07 -3.5391691e-06 1.0222748e-05 -6.1745877e-06 -0.0065620103 0 1231700 -0.00656202 -0.00656202 1.8680002e-07 -3.4269681e-06 9.9284488e-06 -5.9410806e-06 -0.00656202 0 1231800 -0.0065620292 -0.0065620292 2.0190312e-07 -3.3193976e-06 9.644534e-06 -5.719427e-06 -0.0065620292 0 1231900 -0.006562038 -0.006562038 2.1514929e-07 -3.2162284e-06 9.3705919e-06 -5.5089156e-06 -0.006562038 0 1232000 -0.0065620464 -0.0065620464 2.2670047e-07 -3.1172446e-06 9.1062288e-06 -5.3088828e-06 -0.0065620464 0 1232100 -0.0065620544 -0.0065620544 2.3670553e-07 -3.0222425e-06 8.851068e-06 -5.118709e-06 -0.0065620544 0 1232200 -0.0065620621 -0.0065620621 2.4530134e-07 -2.93103e-06 8.6047493e-06 -4.9378152e-06 -0.0065620621 0 1232300 -0.0065620695 -0.0065620695 2.5261371e-07 -2.8434258e-06 8.3669279e-06 -4.7656609e-06 -0.0065620695 0 1232400 -0.0065620766 -0.0065620766 2.5875822e-07 -2.7592587e-06 8.1372739e-06 -4.6017405e-06 -0.0065620766 0 1232500 -0.0065620834 -0.0065620834 2.6384108e-07 -2.678367e-06 7.9154715e-06 -4.4455813e-06 -0.0065620834 0 1232600 -0.0065620899 -0.0065620899 2.6795987e-07 -2.6005976e-06 7.7012185e-06 -4.2967413e-06 -0.0065620899 0 1232700 -0.0065620961 -0.0065620961 2.7120419e-07 -2.525806e-06 7.4942252e-06 -4.1548066e-06 -0.0065620961 0 1232800 -0.0065621021 -0.0065621021 2.736563e-07 -2.4538554e-06 7.2942143e-06 -4.0193899e-06 -0.0065621021 0 1232900 -0.0065621079 -0.0065621079 2.7539172e-07 -2.3846164e-06 7.10092e-06 -3.8901285e-06 -0.0065621079 0 1233000 -0.0065621135 -0.0065621135 2.7647976e-07 -2.3179663e-06 6.9140879e-06 -3.7666824e-06 -0.0065621135 0 1233100 -0.0065621188 -0.0065621188 2.7698399e-07 -2.2537889e-06 6.733474e-06 -3.6487331e-06 -0.0065621188 0 1233200 -0.006562124 -0.006562124 2.769627e-07 -2.1919743e-06 6.5588442e-06 -3.5359818e-06 -0.006562124 0 1233300 -0.0065621289 -0.0065621289 2.7646935e-07 -2.132418e-06 6.3899744e-06 -3.4281483e-06 -0.0065621289 0 1233400 -0.0065621337 -0.0065621337 2.7555293e-07 -2.075021e-06 6.2266495e-06 -3.3249697e-06 -0.0065621337 0 1233500 -0.0065621384 -0.0065621384 2.7425828e-07 -2.0196894e-06 6.0686633e-06 -3.2261991e-06 -0.0065621384 0 1233600 -0.0065621429 -0.0065621429 2.7262649e-07 -1.966334e-06 5.9158181e-06 -3.1316046e-06 -0.0065621429 0 1233700 -0.0065621472 -0.0065621472 2.7069515e-07 -1.91487e-06 5.7679239e-06 -3.0409684e-06 -0.0065621472 0 1233800 -0.0065621514 -0.0065621514 2.6849863e-07 -1.8652171e-06 5.6247987e-06 -2.9540857e-06 -0.0065621514 0 1233900 -0.0065621554 -0.0065621554 2.6606835e-07 -1.8172986e-06 5.4862676e-06 -2.8707639e-06 -0.0065621554 0 1234000 -0.0065621594 -0.0065621594 2.6343304e-07 -1.7710419e-06 5.352163e-06 -2.790822e-06 -0.0065621594 0 1234100 -0.0065621632 -0.0065621632 2.6061888e-07 -1.7263778e-06 5.2223237e-06 -2.7140893e-06 -0.0065621632 0 1234200 -0.0065621669 -0.0065621669 2.576498e-07 -1.6832403e-06 5.0965952e-06 -2.6404054e-06 -0.0065621669 0 1234300 -0.0065621704 -0.0065621704 2.5454758e-07 -1.6415669e-06 4.9748288e-06 -2.5696191e-06 -0.0065621704 0 1234400 -0.0065621739 -0.0065621739 2.5133205e-07 -1.6012979e-06 4.856882e-06 -2.501588e-06 -0.0065621739 0 1234500 -0.0065621773 -0.0065621773 2.4802129e-07 -1.5623763e-06 4.7426178e-06 -2.4361776e-06 -0.0065621773 0 1234600 -0.0065621806 -0.0065621806 2.4463171e-07 -1.524748e-06 4.6319045e-06 -2.3732614e-06 -0.0065621806 0 1234700 -0.0065621838 -0.0065621838 2.4117819e-07 -1.4883614e-06 4.5246157e-06 -2.3127197e-06 -0.0065621838 0 1234800 -0.0065621869 -0.0065621869 2.3767427e-07 -1.4531671e-06 4.4206298e-06 -2.2544399e-06 -0.0065621869 0 1234900 -0.0065621899 -0.0065621899 2.3413218e-07 -1.4191182e-06 4.3198301e-06 -2.1983154e-06 -0.0065621899 0 1235000 -0.0065621928 -0.0065621928 2.3056298e-07 -1.3861697e-06 4.2221042e-06 -2.1442455e-06 -0.0065621928 0 1235100 -0.0065621957 -0.0065621957 2.2697666e-07 -1.3542789e-06 4.1273441e-06 -2.0921352e-06 -0.0065621957 0 1235200 -0.0065621985 -0.0065621985 2.2338223e-07 -1.3234049e-06 4.0354462e-06 -2.0418945e-06 -0.0065621985 0 1235300 -0.0065622012 -0.0065622012 2.197878e-07 -1.2935087e-06 3.9463105e-06 -1.9934384e-06 -0.0065622012 0 1235400 -0.0065622038 -0.0065622038 2.1620064e-07 -1.2645528e-06 3.8598412e-06 -1.9466864e-06 -0.0065622038 0 1235500 -0.0065622064 -0.0065622064 2.1262724e-07 -1.2365017e-06 3.7759458e-06 -1.9015623e-06 -0.0065622064 0 1235600 -0.006562209 -0.006562209 2.0907345e-07 -1.2093212e-06 3.6945355e-06 -1.857994e-06 -0.006562209 0 1235700 -0.0065622114 -0.0065622114 2.0554442e-07 -1.1829786e-06 3.6155249e-06 -1.815913e-06 -0.0065622114 0 1235800 -0.0065622138 -0.0065622138 2.0204476e-07 -1.1574429e-06 3.5388318e-06 -1.7752546e-06 -0.0065622138 0 1235900 -0.0065622162 -0.0065622162 1.9857851e-07 -1.1326841e-06 3.464377e-06 -1.7359574e-06 -0.0065622162 0 1236000 -0.0065622185 -0.0065622185 1.9514927e-07 -1.1086735e-06 3.3920844e-06 -1.697963e-06 -0.0065622185 0 1236100 -0.0065622207 -0.0065622207 1.9176014e-07 -1.0853839e-06 3.3218806e-06 -1.6612162e-06 -0.0065622207 0 1236200 -0.0065622229 -0.0065622229 1.8841386e-07 -1.062789e-06 3.2536951e-06 -1.6256644e-06 -0.0065622229 0 1236300 -0.0065622251 -0.0065622251 1.8511278e-07 -1.0408637e-06 3.1874599e-06 -1.5912578e-06 -0.0065622251 0 1236400 -0.0065622272 -0.0065622272 1.8185889e-07 -1.019584e-06 3.1231095e-06 -1.5579489e-06 -0.0065622272 0 1236500 -0.0065622293 -0.0065622293 1.786539e-07 -9.9892661e-07 3.0605811e-06 -1.5256928e-06 -0.0065622293 0 1236600 -0.0065622313 -0.0065622313 1.7549923e-07 -9.7886959e-07 2.9998138e-06 -1.4944466e-06 -0.0065622313 0 1236700 -0.0065622333 -0.0065622333 1.7239607e-07 -9.5939163e-07 2.9407493e-06 -1.4641695e-06 -0.0065622333 0 1236800 -0.0065622352 -0.0065622352 1.6934534e-07 -9.4047241e-07 2.8833312e-06 -1.4348228e-06 -0.0065622352 0 1236900 -0.0065622371 -0.0065622371 1.6634778e-07 -9.220924e-07 2.8275052e-06 -1.4063695e-06 -0.0065622371 0 1237000 -0.006562239 -0.006562239 1.6340391e-07 -9.0423284e-07 2.7732191e-06 -1.3787746e-06 -0.006562239 0 1237100 -0.0065622408 -0.0065622408 1.605141e-07 -8.8687574e-07 2.7204225e-06 -1.3520044e-06 -0.0065622408 0 1237200 -0.0065622426 -0.0065622426 1.5767859e-07 -8.7000381e-07 2.6690668e-06 -1.3260272e-06 -0.0065622426 0 1237300 -0.0065622444 -0.0065622444 1.5489742e-07 -8.5360047e-07 2.6191052e-06 -1.3008125e-06 -0.0065622444 0 1237400 -0.0065622461 -0.0065622461 1.5217057e-07 -8.3764976e-07 2.5704926e-06 -1.2763311e-06 -0.0065622461 0 1237500 -0.0065622478 -0.0065622478 1.4949786e-07 -8.2213638e-07 2.5231854e-06 -1.2525555e-06 -0.0065622478 0 1237600 -0.0065622495 -0.0065622495 1.4687903e-07 -8.070456e-07 2.4771419e-06 -1.2294592e-06 -0.0065622495 0 1237700 -0.0065622511 -0.0065622511 1.4431373e-07 -7.9236326e-07 2.4323213e-06 -1.2070169e-06 -0.0065622511 0 1237800 -0.0065622528 -0.0065622528 1.4180153e-07 -7.7807577e-07 2.3886849e-06 -1.1852046e-06 -0.0065622528 0 1237900 -0.0065622543 -0.0065622543 1.3934193e-07 -7.6417004e-07 2.3461949e-06 -1.1639991e-06 -0.0065622543 0 1238000 -0.0065622559 -0.0065622559 1.3693437e-07 -7.5063346e-07 2.3048151e-06 -1.1433785e-06 -0.0065622559 0 1238100 -0.0065622574 -0.0065622574 1.3457823e-07 -7.3745397e-07 2.2645104e-06 -1.1233218e-06 -0.0065622574 0 1238200 -0.0065622589 -0.0065622589 1.3227284e-07 -7.2461989e-07 2.2252471e-06 -1.1038087e-06 -0.0065622589 0 1238300 -0.0065622604 -0.0065622604 1.3001749e-07 -7.1212001e-07 2.1869925e-06 -1.08482e-06 -0.0065622604 0 1238400 -0.0065622619 -0.0065622619 1.2781147e-07 -6.9994352e-07 2.1497152e-06 -1.0663373e-06 -0.0065622619 0 1238500 -0.0065622633 -0.0065622633 1.2565398e-07 -6.8808005e-07 2.1133849e-06 -1.0483429e-06 -0.0065622633 0 1238600 -0.0065622647 -0.0065622647 1.2354424e-07 -6.7651959e-07 2.0779721e-06 -1.0308198e-06 -0.0065622647 0 1238700 -0.0065622661 -0.0065622661 1.2148142e-07 -6.652525e-07 2.0434487e-06 -1.013752e-06 -0.0065622661 0 1238800 -0.0065622675 -0.0065622675 1.194647e-07 -6.5426948e-07 2.0097873e-06 -9.9712375e-07 -0.0065622675 0 1238900 -0.0065622688 -0.0065622688 1.1749322e-07 -6.435616e-07 1.9769616e-06 -9.8092029e-07 -0.0065622688 0 1239000 -0.0065622701 -0.0065622701 1.1556615e-07 -6.3312022e-07 1.944946e-06 -9.651273e-07 -0.0065622701 0 1239100 -0.0065622715 -0.0065622715 1.136826e-07 -6.2293705e-07 1.913716e-06 -9.497311e-07 -0.0065622715 0 1239200 -0.0065622727 -0.0065622727 1.1184171e-07 -6.1300406e-07 1.8832478e-06 -9.3471857e-07 -0.0065622727 0 1239300 -0.006562274 -0.006562274 1.1004261e-07 -6.0331355e-07 1.8535184e-06 -9.2007704e-07 -0.006562274 0 1239400 -0.0065622753 -0.0065622753 1.0828443e-07 -5.9385805e-07 1.8245058e-06 -9.0579444e-07 -0.0065622753 0 1239500 -0.0065622765 -0.0065622765 1.0656631e-07 -5.8463039e-07 1.7961885e-06 -8.9185913e-07 -0.0065622765 0 1239600 -0.0065622777 -0.0065622777 1.0488738e-07 -5.7562362e-07 1.7685457e-06 -8.7825994e-07 -0.0065622777 0 1239700 -0.0065622789 -0.0065622789 1.0324678e-07 -5.6683108e-07 1.7415575e-06 -8.6498612e-07 -0.0065622789 0 1239800 -0.0065622801 -0.0065622801 1.0164366e-07 -5.5824629e-07 1.7152046e-06 -8.5202737e-07 -0.0065622801 0 1239900 -0.0065622812 -0.0065622812 1.0007718e-07 -5.4986304e-07 1.6894683e-06 -8.3937375e-07 -0.0065622812 0 1240000 -0.0065622824 -0.0065622824 9.85465e-08 -5.4167532e-07 1.6643306e-06 -8.2701573e-07 -0.0065622824 0 1240019 -0.0065622826 -0.0065622826 9.8259655e-08 -5.4014127e-07 1.6596206e-06 -8.2470035e-07 -0.0065622826 0 Loop time of 44.1915 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656174527815 -0.0065622825903 -0.00656228260165 Force two-norm initial, final = 6.44634e-05 3.36979e-06 Force max component initial, final = 6.19201e-05 8.74318e-07 Final line search alpha, max atom move = 1 8.74318e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.692 | 39.692 | 39.692 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1093 | 1.1093 | 1.1093 | 0.0 | 2.51 Output | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.05 Modify | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.25 Other | | 3.254 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240019 -0.0065559817 -0.0065559817 0.0083395631 0.00041660293 -0.0021569204 0.026759007 -0.0065559817 0 1240100 -0.0065560352 -0.0065560352 1.1079494e-08 -1.5728432e-05 -2.5351571e-06 1.8296827e-05 -0.0065560352 0 1240200 -0.0065560634 -0.0065560634 -8.3691665e-08 -3.6588279e-06 1.959689e-05 -1.6189137e-05 -0.0065560634 0 1240300 -0.00655609 -0.00655609 -2.1186256e-09 -3.510696e-06 1.8976448e-05 -1.5472108e-05 -0.00655609 0 1240400 -0.0065561152 -0.0065561152 7.0925955e-08 -3.3673013e-06 1.8362947e-05 -1.4782868e-05 -0.0065561152 0 1240500 -0.0065561389 -0.0065561389 1.361503e-07 -3.2315831e-06 1.7773566e-05 -1.4133532e-05 -0.0065561389 0 1240600 -0.0065561614 -0.0065561614 1.942453e-07 -3.1030762e-06 1.7207251e-05 -1.3521439e-05 -0.0065561614 0 1240700 -0.0065561827 -0.0065561827 2.4584351e-07 -2.9813257e-06 1.6662974e-05 -1.2944117e-05 -0.0065561827 0 1240800 -0.0065562029 -0.0065562029 2.91524e-07 -2.8659093e-06 1.6139757e-05 -1.2399276e-05 -0.0065562029 0 1240900 -0.0065562221 -0.0065562221 3.318169e-07 -2.7564344e-06 1.5636674e-05 -1.1884789e-05 -0.0065562221 0 1241000 -0.0065562403 -0.0065562403 3.6720751e-07 -2.6525359e-06 1.5152844e-05 -1.1398686e-05 -0.0065562403 0 1241100 -0.0065562576 -0.0065562576 3.9814008e-07 -2.553874e-06 1.4687429e-05 -1.0939135e-05 -0.0065562576 0 1241200 -0.0065562741 -0.0065562741 4.2502123e-07 -2.4601327e-06 1.4239634e-05 -1.0504438e-05 -0.0065562741 0 1241300 -0.0065562898 -0.0065562898 4.4822313e-07 -2.3710175e-06 1.3808701e-05 -1.0093014e-05 -0.0065562898 0 1241400 -0.0065563047 -0.0065563047 4.6808635e-07 -2.2862538e-06 1.3393909e-05 -9.7033961e-06 -0.0065563047 0 1241500 -0.0065563189 -0.0065563189 4.8492253e-07 -2.2055859e-06 1.2994572e-05 -9.3342187e-06 -0.0065563189 0 1241600 -0.0065563325 -0.0065563325 4.990168e-07 -2.128775e-06 1.2610037e-05 -8.9842118e-06 -0.0065563325 0 1241700 -0.0065563455 -0.0065563455 5.1062995e-07 -2.0555984e-06 1.2239682e-05 -8.6521934e-06 -0.0065563455 0 1241800 -0.0065563579 -0.0065563579 5.200005e-07 -1.985848e-06 1.1882912e-05 -8.337063e-06 -0.0065563579 0 1241900 -0.0065563698 -0.0065563698 5.2734654e-07 -1.9193294e-06 1.1539164e-05 -8.0377952e-06 -0.0065563698 0 1242000 -0.0065563812 -0.0065563812 5.3286745e-07 -1.8558608e-06 1.1207898e-05 -7.7534345e-06 -0.0065563812 0 1242100 -0.0065563921 -0.0065563921 5.3674541e-07 -1.7952724e-06 1.0888599e-05 -7.4830902e-06 -0.0065563921 0 1242200 -0.0065564025 -0.0065564025 5.3914687e-07 -1.7374051e-06 1.0580777e-05 -7.2259312e-06 -0.0065564025 0 1242300 -0.0065564126 -0.0065564126 5.4022388e-07 -1.6821099e-06 1.0283964e-05 -6.9811821e-06 -0.0065564126 0 1242400 -0.0065564222 -0.0065564222 5.4011525e-07 -1.6292473e-06 9.9977119e-06 -6.7481189e-06 -0.0065564222 0 1242500 -0.0065564315 -0.0065564315 5.3894762e-07 -1.5786866e-06 9.7215951e-06 -6.5260656e-06 -0.0065564315 0 1242600 -0.0065564404 -0.0065564404 5.3683658e-07 -1.5303052e-06 9.4552053e-06 -6.3143904e-06 -0.0065564404 0 1242700 -0.006556449 -0.006556449 5.3388751e-07 -1.483988e-06 9.1981531e-06 -6.1125025e-06 -0.006556449 0 1242800 -0.0065564573 -0.0065564573 5.3019644e-07 -1.4396272e-06 8.9500661e-06 -5.9198497e-06 -0.0065564573 0 1242900 -0.0065564653 -0.0065564653 5.2585083e-07 -1.3971211e-06 8.7105886e-06 -5.735915e-06 -0.0065564653 0 1243000 -0.006556473 -0.006556473 5.2093034e-07 -1.3563747e-06 8.4793804e-06 -5.5602147e-06 -0.006556473 0 1243100 -0.0065564804 -0.0065564804 5.1550737e-07 -1.3172982e-06 8.2561161e-06 -5.3922958e-06 -0.0065564804 0 1243200 -0.0065564876 -0.0065564876 5.0964783e-07 -1.2798075e-06 8.0404846e-06 -5.2317336e-06 -0.0065564876 0 1243300 -0.0065564946 -0.0065564946 5.0341151e-07 -1.2438232e-06 7.8321881e-06 -5.0781304e-06 -0.0065564946 0 1243400 -0.0065565013 -0.0065565013 4.9685273e-07 -1.2092708e-06 7.6309418e-06 -4.9311129e-06 -0.0065565013 0 1243500 -0.0065565078 -0.0065565078 4.9002073e-07 -1.1760798e-06 7.4364729e-06 -4.790331e-06 -0.0065565078 0 1243600 -0.0065565142 -0.0065565142 4.8296011e-07 -1.144184e-06 7.2485205e-06 -4.6554562e-06 -0.0065565142 0 1243700 -0.0065565203 -0.0065565203 4.7571125e-07 -1.1135209e-06 7.0668346e-06 -4.5261799e-06 -0.0065565203 0 1243800 -0.0065565262 -0.0065565262 4.6831061e-07 -1.0840316e-06 6.8911757e-06 -4.4022123e-06 -0.0065565262 0 1243900 -0.006556532 -0.006556532 4.6079116e-07 -1.0556604e-06 6.7213147e-06 -4.2832808e-06 -0.006556532 0 1244000 -0.0065565376 -0.0065565376 4.5318256e-07 -1.0283548e-06 6.5570318e-06 -4.1691293e-06 -0.0065565376 0 1244100 -0.0065565431 -0.0065565431 4.4551154e-07 -1.0020652e-06 6.3981166e-06 -4.0595167e-06 -0.0065565431 0 1244200 -0.0065565484 -0.0065565484 4.378021e-07 -9.7674467e-07 6.2443672e-06 -3.9542163e-06 -0.0065565484 0 1244300 -0.0065565536 -0.0065565536 4.3007576e-07 -9.5234884e-07 6.0955904e-06 -3.8530143e-06 -0.0065565536 0 1244400 -0.0065565586 -0.0065565586 4.2235177e-07 -9.2883575e-07 5.9516007e-06 -3.7557096e-06 -0.0065565586 0 1244500 -0.0065565635 -0.0065565635 4.1464733e-07 -9.0616569e-07 5.8122203e-06 -3.6621126e-06 -0.0065565635 0 1244600 -0.0065565683 -0.0065565683 4.0697773e-07 -8.8430105e-07 5.6772787e-06 -3.5720445e-06 -0.0065565683 0 1244700 -0.006556573 -0.006556573 3.9935655e-07 -8.6320621e-07 5.5466124e-06 -3.4853365e-06 -0.006556573 0 1244800 -0.0065565775 -0.0065565775 3.9179581e-07 -8.428474e-07 5.4200644e-06 -3.4018295e-06 -0.0065565775 0 1244900 -0.0065565819 -0.0065565819 3.8430606e-07 -8.2319261e-07 5.2974841e-06 -3.3213733e-06 -0.0065565819 0 1245000 -0.0065565863 -0.0065565863 3.7689662e-07 -8.0421147e-07 5.1787272e-06 -3.2438258e-06 -0.0065565863 0 1245100 -0.0065565905 -0.0065565905 3.6957554e-07 -7.8587516e-07 5.0636548e-06 -3.169053e-06 -0.0065565905 0 1245200 -0.0065565947 -0.0065565947 3.6234987e-07 -7.6815633e-07 4.9521339e-06 -3.096928e-06 -0.0065565947 0 1245300 -0.0065565987 -0.0065565987 3.5522562e-07 -7.5102897e-07 4.8440366e-06 -3.0273307e-06 -0.0065565987 0 1245400 -0.0065566027 -0.0065566027 3.4820797e-07 -7.3446841e-07 4.7392402e-06 -2.9601478e-06 -0.0065566027 0 1245500 -0.0065566066 -0.0065566066 3.4130123e-07 -7.1845115e-07 4.6376267e-06 -2.8952718e-06 -0.0065566066 0 1245600 -0.0065566103 -0.0065566103 3.3450904e-07 -7.029549e-07 4.5390829e-06 -2.8326009e-06 -0.0065566103 0 1245700 -0.0065566141 -0.0065566141 3.2783436e-07 -6.8795839e-07 4.4435001e-06 -2.7720387e-06 -0.0065566141 0 1245800 -0.0065566177 -0.0065566177 3.2127953e-07 -6.7344143e-07 4.3507737e-06 -2.7134937e-06 -0.0065566177 0 1245900 -0.0065566213 -0.0065566213 3.1484639e-07 -6.5938477e-07 4.2608033e-06 -2.6568794e-06 -0.0065566213 0 1246000 -0.0065566248 -0.0065566248 3.0853627e-07 -6.4577007e-07 4.1734923e-06 -2.6021134e-06 -0.0065566248 0 1246100 -0.0065566282 -0.0065566282 3.0235008e-07 -6.3257988e-07 4.0887478e-06 -2.5491177e-06 -0.0065566282 0 1246200 -0.0065566316 -0.0065566316 2.9628834e-07 -6.1979752e-07 4.0064808e-06 -2.4978183e-06 -0.0065566316 0 1246300 -0.0065566349 -0.0065566349 2.9035119e-07 -6.0740716e-07 3.9266054e-06 -2.4481447e-06 -0.0065566349 0 1246400 -0.0065566381 -0.0065566381 2.845385e-07 -5.9539362e-07 3.8490392e-06 -2.4000301e-06 -0.0065566381 0 1246500 -0.0065566413 -0.0065566413 2.7884983e-07 -5.8374245e-07 3.7737027e-06 -2.3534108e-06 -0.0065566413 0 1246600 -0.0065566445 -0.0065566445 2.732845e-07 -5.7243987e-07 3.7005198e-06 -2.3082264e-06 -0.0065566445 0 1246700 -0.0065566475 -0.0065566475 2.6784161e-07 -5.614727e-07 3.6294169e-06 -2.2644194e-06 -0.0065566475 0 1246800 -0.0065566506 -0.0065566506 2.6252009e-07 -5.5082835e-07 3.5603235e-06 -2.2219349e-06 -0.0065566506 0 1246900 -0.0065566535 -0.0065566535 2.5731865e-07 -5.4049479e-07 3.4931716e-06 -2.1807208e-06 -0.0065566535 0 1247000 -0.0065566565 -0.0065566565 2.5223589e-07 -5.3046055e-07 3.4278958e-06 -2.1407276e-06 -0.0065566565 0 1247100 -0.0065566593 -0.0065566593 2.4727027e-07 -5.207146e-07 3.3644331e-06 -2.1019077e-06 -0.0065566593 0 1247200 -0.0065566622 -0.0065566622 2.4242014e-07 -5.1124644e-07 3.3027229e-06 -2.0642161e-06 -0.0065566622 0 1247300 -0.0065566649 -0.0065566649 2.3768373e-07 -5.0204603e-07 3.242707e-06 -2.0276097e-06 -0.0065566649 0 1247400 -0.0065566677 -0.0065566677 2.3305924e-07 -4.9310371e-07 3.184329e-06 -1.9920476e-06 -0.0065566677 0 1247500 -0.0065566704 -0.0065566704 2.2854474e-07 -4.8441029e-07 3.127535e-06 -1.9574905e-06 -0.0065566704 0 1247600 -0.006556673 -0.006556673 2.241383e-07 -4.759569e-07 3.0722728e-06 -1.923901e-06 -0.006556673 0 1247700 -0.0065566756 -0.0065566756 2.1983791e-07 -4.6773511e-07 3.0184923e-06 -1.8912434e-06 -0.0065566756 0 1247800 -0.0065566782 -0.0065566782 2.1564152e-07 -4.5973681e-07 2.966145e-06 -1.8594836e-06 -0.0065566782 0 1247900 -0.0065566807 -0.0065566807 2.115471e-07 -4.5195422e-07 2.9151844e-06 -1.8285889e-06 -0.0065566807 0 1248000 -0.0065566832 -0.0065566832 2.0755253e-07 -4.4437989e-07 2.8655657e-06 -1.7985282e-06 -0.0065566832 0 1248100 -0.0065566857 -0.0065566857 2.0365573e-07 -4.3700668e-07 2.8172455e-06 -1.7692716e-06 -0.0065566857 0 1248200 -0.0065566881 -0.0065566881 1.9985462e-07 -4.2982773e-07 2.7701822e-06 -1.7407906e-06 -0.0065566881 0 1248300 -0.0065566905 -0.0065566905 1.9614707e-07 -4.2283645e-07 2.7243356e-06 -1.7130579e-06 -0.0065566905 0 1248400 -0.0065566929 -0.0065566929 1.9253101e-07 -4.1602655e-07 2.679667e-06 -1.6860474e-06 -0.0065566929 0 1248500 -0.0065566952 -0.0065566952 1.8900433e-07 -4.0939193e-07 2.636139e-06 -1.659734e-06 -0.0065566952 0 1248600 -0.0065566975 -0.0065566975 1.8556499e-07 -4.029268e-07 2.5937155e-06 -1.6340938e-06 -0.0065566975 0 1248700 -0.0065566998 -0.0065566998 1.8221092e-07 -3.9662554e-07 2.552362e-06 -1.6091037e-06 -0.0065566998 0 1248800 -0.006556702 -0.006556702 1.7894009e-07 -3.9048278e-07 2.5120448e-06 -1.5847417e-06 -0.006556702 0 1248900 -0.0065567042 -0.0065567042 1.7575049e-07 -3.8449336e-07 2.4727316e-06 -1.5609868e-06 -0.0065567042 0 1249000 -0.0065567064 -0.0065567064 1.7264014e-07 -3.7865231e-07 2.4343913e-06 -1.5378186e-06 -0.0065567064 0 1249100 -0.0065567085 -0.0065567085 1.6960708e-07 -3.7295485e-07 2.3969938e-06 -1.5152177e-06 -0.0065567085 0 1249200 -0.0065567106 -0.0065567106 1.6664939e-07 -3.6739638e-07 2.36051e-06 -1.4931655e-06 -0.0065567106 0 1249300 -0.0065567127 -0.0065567127 1.6376518e-07 -3.6197249e-07 2.324912e-06 -1.471644e-06 -0.0065567127 0 1249400 -0.0065567148 -0.0065567148 1.6095258e-07 -3.5667892e-07 2.2901727e-06 -1.4506361e-06 -0.0065567148 0 1249500 -0.0065567168 -0.0065567168 1.5820976e-07 -3.5151158e-07 2.2562661e-06 -1.4301252e-06 -0.0065567168 0 1249600 -0.0065567189 -0.0065567189 1.5553492e-07 -3.4646652e-07 2.2231668e-06 -1.4100955e-06 -0.0065567189 0 1249700 -0.0065567209 -0.0065567209 1.5292631e-07 -3.4153995e-07 2.1908507e-06 -1.3905318e-06 -0.0065567209 0 1249800 -0.0065567228 -0.0065567228 1.5038221e-07 -3.3672823e-07 2.1592941e-06 -1.3714193e-06 -0.0065567228 0 1249900 -0.0065567248 -0.0065567248 1.4790092e-07 -3.3202781e-07 2.1284745e-06 -1.3527439e-06 -0.0065567248 0 1250000 -0.0065567267 -0.0065567267 1.454808e-07 -3.2743533e-07 2.0983699e-06 -1.3344921e-06 -0.0065567267 0 1250019 -0.006556727 -0.006556727 1.4502775e-07 -3.2657467e-07 2.0927291e-06 -1.3310711e-06 -0.006556727 0 Loop time of 43.9821 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655598174464 -0.00655672702272 -0.00655672704176 Force two-norm initial, final = 7.30652e-05 4.36305e-06 Force max component initial, final = 7.06612e-05 1.10818e-06 Final line search alpha, max atom move = 1 1.10818e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.828 | 39.828 | 39.828 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1008 | 1.1008 | 1.1008 | 0.0 | 2.50 Output | 0.0033314 | 0.0033314 | 0.0033314 | 0.0 | 0.01 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 3.019 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250019 -0.006550272 -0.006550272 0.008659628 -0.00072720768 -0.0014414214 0.028147513 -0.006550272 0 1250100 -0.0065503314 -0.0065503314 6.5397937e-07 -1.9905745e-05 6.0308948e-06 1.5836788e-05 -0.0065503314 0 1250200 -0.006550363 -0.006550363 5.1227902e-07 -9.2917444e-08 2.1394992e-05 -1.9765237e-05 -0.006550363 0 1250300 -0.0065503929 -0.0065503929 5.7952376e-07 -4.5552929e-08 2.0686249e-05 -1.8902124e-05 -0.0065503929 0 1250400 -0.0065504211 -0.0065504211 6.3818179e-07 -1.7313704e-08 2.0006462e-05 -1.8074603e-05 -0.0065504211 0 1250500 -0.0065504478 -0.0065504478 6.8900273e-07 7.8449454e-09 1.9354184e-05 -1.7295021e-05 -0.0065504478 0 1250600 -0.0065504732 -0.0065504732 7.327323e-07 3.0227617e-08 1.8728123e-05 -1.6560153e-05 -0.0065504732 0 1250700 -0.0065504972 -0.0065504972 7.7005037e-07 5.0088459e-08 1.8127071e-05 -1.5867008e-05 -0.0065504972 0 1250800 -0.00655052 -0.00655052 8.0157668e-07 6.765926e-08 1.7549887e-05 -1.5212816e-05 -0.00655052 0 1250900 -0.0065505417 -0.0065505417 8.2787608e-07 8.3151465e-08 1.6995487e-05 -1.459501e-05 -0.0065505417 0 1251000 -0.0065505623 -0.0065505623 8.494634e-07 9.6757999e-08 1.6462844e-05 -1.4011212e-05 -0.0065505623 0 1251100 -0.0065505819 -0.0065505819 8.6680768e-07 1.0865483e-07 1.5950984e-05 -1.3459216e-05 -0.0065505819 0 1251200 -0.0065506006 -0.0065506006 8.8033624e-07 1.1900248e-07 1.5458981e-05 -1.2936974e-05 -0.0065506006 0 1251300 -0.0065506185 -0.0065506185 8.9043829e-07 1.2794738e-07 1.4985956e-05 -1.2442588e-05 -0.0065506185 0 1251400 -0.0065506355 -0.0065506355 8.9746821e-07 1.3562309e-07 1.4531075e-05 -1.1974293e-05 -0.0065506355 0 1251500 -0.0065506518 -0.0065506518 9.017486e-07 1.4215141e-07 1.4093544e-05 -1.153045e-05 -0.0065506518 0 1251600 -0.0065506674 -0.0065506674 9.0357303e-07 1.4764339e-07 1.367261e-05 -1.1109534e-05 -0.0065506674 0 1251700 -0.0065506823 -0.0065506823 9.0320855e-07 1.5220034e-07 1.3267555e-05 -1.0710129e-05 -0.0065506823 0 1251800 -0.0065506966 -0.0065506966 9.00898e-07 1.5591454e-07 1.2877695e-05 -1.0330916e-05 -0.0065506966 0 1251900 -0.0065507103 -0.0065507103 8.9686208e-07 1.5887013e-07 1.2502383e-05 -9.970667e-06 -0.0065507103 0 1252000 -0.0065507234 -0.0065507234 8.9130132e-07 1.6114381e-07 1.2140999e-05 -9.6282386e-06 -0.0065507234 0 1252100 -0.0065507361 -0.0065507361 8.8439777e-07 1.6280538e-07 1.1792953e-05 -9.3025653e-06 -0.0065507361 0 1252200 -0.0065507482 -0.0065507482 8.7631665e-07 1.6391845e-07 1.1457685e-05 -8.9926538e-06 -0.0065507482 0 1252300 -0.0065507599 -0.0065507599 8.672078e-07 1.6454093e-07 1.113466e-05 -8.6975776e-06 -0.0065507599 0 1252400 -0.0065507712 -0.0065507712 8.57207e-07 1.6472552e-07 1.0823367e-05 -8.416472e-06 -0.0065507712 0 1252500 -0.0065507821 -0.0065507821 8.4643719e-07 1.6452013e-07 1.0523321e-05 -8.1485297e-06 -0.0065507821 0 1252600 -0.0065507926 -0.0065507926 8.3500964e-07 1.639684e-07 1.0234057e-05 -7.8929967e-06 -0.0065507926 0 1252700 -0.0065508027 -0.0065508027 8.2302491e-07 1.6310992e-07 9.9551331e-06 -7.6491683e-06 -0.0065508027 0 1252800 -0.0065508125 -0.0065508125 8.1057383e-07 1.6198069e-07 9.6861264e-06 -7.4163856e-06 -0.0065508125 0 1252900 -0.0065508219 -0.0065508219 7.977383e-07 1.6061341e-07 9.4266338e-06 -7.1940323e-06 -0.0065508219 0 1253000 -0.0065508311 -0.0065508311 7.8459215e-07 1.5903771e-07 9.1762703e-06 -6.9815316e-06 -0.0065508311 0 1253100 -0.00655084 -0.00655084 7.7120177e-07 1.5728049e-07 8.9346682e-06 -6.7783434e-06 -0.00655084 0 1253200 -0.0065508486 -0.0065508486 7.5762685e-07 1.5536613e-07 8.701476e-06 -6.5839616e-06 -0.0065508486 0 1253300 -0.0065508569 -0.0065508569 7.4392089e-07 1.5331666e-07 8.4763581e-06 -6.3979121e-06 -0.0065508569 0 1253400 -0.006550865 -0.006550865 7.3013179e-07 1.5115204e-07 8.2589935e-06 -6.2197502e-06 -0.006550865 0 1253500 -0.0065508729 -0.0065508729 7.1630239e-07 1.4889032e-07 8.0490755e-06 -6.0490586e-06 -0.0065508729 0 1253600 -0.0065508806 -0.0065508806 7.0247086e-07 1.4654776e-07 7.8463108e-06 -5.885446e-06 -0.0065508806 0 1253700 -0.006550888 -0.006550888 6.8867113e-07 1.4413904e-07 7.6504187e-06 -5.7285444e-06 -0.006550888 0 1253800 -0.0065508953 -0.0065508953 6.7493331e-07 1.4167739e-07 7.461131e-06 -5.5780085e-06 -0.0065508953 0 1253900 -0.0065509023 -0.0065509023 6.6128401e-07 1.3917468e-07 7.2781909e-06 -5.4335135e-06 -0.0065509023 0 1254000 -0.0065509092 -0.0065509092 6.4774666e-07 1.366416e-07 7.1013525e-06 -5.2947542e-06 -0.0065509092 0 1254100 -0.0065509159 -0.0065509159 6.3434183e-07 1.3408772e-07 6.9303808e-06 -5.161443e-06 -0.0065509159 0 1254200 -0.0065509224 -0.0065509224 6.2108744e-07 1.3152158e-07 6.7650504e-06 -5.0333097e-06 -0.0065509224 0 1254300 -0.0065509288 -0.0065509288 6.0799907e-07 1.2895084e-07 6.6051457e-06 -4.9100994e-06 -0.0065509288 0 1254400 -0.006550935 -0.006550935 5.9509014e-07 1.2638231e-07 6.4504603e-06 -4.7915722e-06 -0.006550935 0 1254500 -0.0065509411 -0.0065509411 5.8237213e-07 1.2382203e-07 6.3007963e-06 -4.6775019e-06 -0.0065509411 0 1254600 -0.0065509471 -0.0065509471 5.6985475e-07 1.2127537e-07 6.1559641e-06 -4.5676752e-06 -0.0065509471 0 1254700 -0.0065509529 -0.0065509529 5.5754614e-07 1.1874703e-07 6.0157821e-06 -4.4618907e-06 -0.0065509529 0 1254800 -0.0065509586 -0.0065509586 5.45453e-07 1.162412e-07 5.8800762e-06 -4.3599584e-06 -0.0065509586 0 1254900 -0.0065509642 -0.0065509642 5.3358075e-07 1.1376151e-07 5.7486796e-06 -4.2616988e-06 -0.0065509642 0 1255000 -0.0065509696 -0.0065509696 5.2193361e-07 1.1131112e-07 5.6214322e-06 -4.1669425e-06 -0.0065509696 0 1255100 -0.006550975 -0.006550975 5.1051481e-07 1.0889279e-07 5.4981807e-06 -4.075529e-06 -0.006550975 0 1255200 -0.0065509802 -0.0065509802 4.9932659e-07 1.0650887e-07 5.3787778e-06 -3.9873069e-06 -0.0065509802 0 1255300 -0.0065509853 -0.0065509853 4.8837042e-07 1.0416138e-07 5.2630825e-06 -3.9021327e-06 -0.0065509853 0 1255400 -0.0065509904 -0.0065509904 4.7764695e-07 1.0185201e-07 5.1509594e-06 -3.8198706e-06 -0.0065509904 0 1255500 -0.0065509953 -0.0065509953 4.6715619e-07 9.9582162e-08 5.0422785e-06 -3.740392e-06 -0.0065509953 0 1255600 -0.0065510002 -0.0065510002 4.5689759e-07 9.7353011e-08 4.9369151e-06 -3.6635753e-06 -0.0065510002 0 1255700 -0.0065510049 -0.0065510049 4.4687001e-07 9.5165441e-08 4.8347495e-06 -3.5893049e-06 -0.0065510049 0 1255800 -0.0065510096 -0.0065510096 4.3707191e-07 9.3020212e-08 4.7356669e-06 -3.5174714e-06 -0.0065510096 0 1255900 -0.0065510142 -0.0065510142 4.275013e-07 9.0917832e-08 4.6395569e-06 -3.4479708e-06 -0.0065510142 0 1256000 -0.0065510187 -0.0065510187 4.1815582e-07 8.8858654e-08 4.5463136e-06 -3.3807048e-06 -0.0065510187 0 1256100 -0.0065510232 -0.0065510232 4.0903284e-07 8.6842884e-08 4.4558353e-06 -3.3155796e-06 -0.0065510232 0 1256200 -0.0065510276 -0.0065510276 4.0012944e-07 8.4870614e-08 4.3680242e-06 -3.2525065e-06 -0.0065510276 0 1256300 -0.0065510319 -0.0065510319 3.9144244e-07 8.2941796e-08 4.2827864e-06 -3.1914009e-06 -0.0065510319 0 1256400 -0.0065510361 -0.0065510361 3.8296853e-07 8.1056289e-08 4.2000318e-06 -3.1321825e-06 -0.0065510361 0 1256500 -0.0065510403 -0.0065510403 3.7470414e-07 7.921383e-08 4.1196736e-06 -3.074775e-06 -0.0065510403 0 1256600 -0.0065510444 -0.0065510444 3.6664563e-07 7.7414113e-08 4.0416285e-06 -3.0191057e-06 -0.0065510444 0 1256700 -0.0065510484 -0.0065510484 3.587892e-07 7.565673e-08 3.9658164e-06 -2.9651056e-06 -0.0065510484 0 1256800 -0.0065510524 -0.0065510524 3.5113101e-07 7.3941243e-08 3.8921604e-06 -2.9127086e-06 -0.0065510524 0 1256900 -0.0065510563 -0.0065510563 3.4366709e-07 7.2267095e-08 3.8205864e-06 -2.8618522e-06 -0.0065510563 0 1257000 -0.0065510601 -0.0065510601 3.3639346e-07 7.0633763e-08 3.7510232e-06 -2.8124765e-06 -0.0065510601 0 1257100 -0.0065510639 -0.0065510639 3.2930607e-07 6.9040626e-08 3.6834023e-06 -2.7645247e-06 -0.0065510639 0 1257200 -0.0065510677 -0.0065510677 3.2240087e-07 6.7487041e-08 3.6176578e-06 -2.7179422e-06 -0.0065510677 0 1257300 -0.0065510714 -0.0065510714 3.1567378e-07 6.5972339e-08 3.5537265e-06 -2.6726775e-06 -0.0065510714 0 1257400 -0.006551075 -0.006551075 3.0912076e-07 6.4495841e-08 3.4915472e-06 -2.6286808e-06 -0.006551075 0 1257500 -0.0065510786 -0.0065510786 3.0273772e-07 6.3056812e-08 3.4310614e-06 -2.5859051e-06 -0.0065510786 0 1257600 -0.0065510822 -0.0065510822 2.9652065e-07 6.1654539e-08 3.3722126e-06 -2.5443052e-06 -0.0065510822 0 1257700 -0.0065510857 -0.0065510857 2.9046554e-07 6.0288272e-08 3.3149464e-06 -2.5038381e-06 -0.0065510857 0 1257800 -0.0065510891 -0.0065510891 2.8456844e-07 5.8957276e-08 3.2592106e-06 -2.4644625e-06 -0.0065510891 0 1257900 -0.0065510925 -0.0065510925 2.7882539e-07 5.7660767e-08 3.2049546e-06 -2.4261392e-06 -0.0065510925 0 1258000 -0.0065510959 -0.0065510959 2.7323256e-07 5.6398019e-08 3.15213e-06 -2.3888304e-06 -0.0065510959 0 1258100 -0.0065510992 -0.0065510992 2.677861e-07 5.516826e-08 3.1006902e-06 -2.3525001e-06 -0.0065510992 0 1258200 -0.0065511025 -0.0065511025 2.6248226e-07 5.3970719e-08 3.05059e-06 -2.3171139e-06 -0.0065511025 0 1258300 -0.0065511057 -0.0065511057 2.5731734e-07 5.280466e-08 3.0017861e-06 -2.2826388e-06 -0.0065511057 0 1258400 -0.0065511089 -0.0065511089 2.5228769e-07 5.1669313e-08 2.9542369e-06 -2.2490431e-06 -0.0065511089 0 1258500 -0.0065511121 -0.0065511121 2.4738974e-07 5.0563952e-08 2.9079019e-06 -2.2162966e-06 -0.0065511121 0 1258600 -0.0065511152 -0.0065511152 2.4261998e-07 4.9487818e-08 2.8627425e-06 -2.1843704e-06 -0.0065511152 0 1258700 -0.0065511183 -0.0065511183 2.3797498e-07 4.84402e-08 2.8187213e-06 -2.1532365e-06 -0.0065511183 0 1258800 -0.0065511214 -0.0065511214 2.3345139e-07 4.7420365e-08 2.7758022e-06 -2.1228684e-06 -0.0065511214 0 1258900 -0.0065511244 -0.0065511244 2.290459e-07 4.6427614e-08 2.7339505e-06 -2.0932404e-06 -0.0065511244 0 1259000 -0.0065511274 -0.0065511274 2.2475529e-07 4.5461247e-08 2.6931328e-06 -2.0643281e-06 -0.0065511274 0 1259100 -0.0065511303 -0.0065511303 2.2057641e-07 4.4520567e-08 2.6533166e-06 -2.036108e-06 -0.0065511303 0 1259200 -0.0065511332 -0.0065511332 2.165062e-07 4.360491e-08 2.614471e-06 -2.0085573e-06 -0.0065511332 0 1259300 -0.0065511361 -0.0065511361 2.1254165e-07 4.2713611e-08 2.5765658e-06 -1.9816545e-06 -0.0065511361 0 1259400 -0.006551139 -0.006551139 2.0867983e-07 4.1846011e-08 2.5395721e-06 -1.9553786e-06 -0.006551139 0 1259500 -0.0065511418 -0.0065511418 2.0491787e-07 4.1001483e-08 2.5034618e-06 -1.9297097e-06 -0.0065511418 0 1259600 -0.0065511446 -0.0065511446 2.01253e-07 4.0179406e-08 2.4682082e-06 -1.9046286e-06 -0.0065511446 0 1259700 -0.0065511473 -0.0065511473 1.9768251e-07 3.9379165e-08 2.433785e-06 -1.8801166e-06 -0.0065511473 0 1259800 -0.0065511501 -0.0065511501 1.9420373e-07 3.8600163e-08 2.4001672e-06 -1.8561561e-06 -0.0065511501 0 1259900 -0.0065511528 -0.0065511528 1.9081409e-07 3.7841808e-08 2.3673305e-06 -1.83273e-06 -0.0065511528 0 1260000 -0.0065511554 -0.0065511554 1.875111e-07 3.7103547e-08 2.3352515e-06 -1.8098218e-06 -0.0065511554 0 1260019 -0.0065511559 -0.0065511559 1.8689313e-07 3.6965513e-08 2.3292403e-06 -1.8055264e-06 -0.0065511559 0 Loop time of 43.9224 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655027198645 -0.00655115590467 -0.0065511559312 Force two-norm initial, final = 7.68027e-05 5.15125e-06 Force max component initial, final = 7.43662e-05 1.26585e-06 Final line search alpha, max atom move = 1 1.26585e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0964 | 1.0964 | 1.0964 | 0.0 | 2.50 Output | 0.023787 | 0.023787 | 0.023787 | 0.0 | 0.05 Modify | 0.051617 | 0.051617 | 0.051617 | 0.0 | 0.12 Other | | 3.247 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260019 -0.006544939 -0.006544939 0.0084709153 -0.0015379157 -0.00090183709 0.027852499 -0.006544939 0 1260100 -0.0065449977 -0.0065449977 1.3728956e-06 -2.0193615e-05 1.1117518e-05 1.3194784e-05 -0.0065449977 0 1260200 -0.0065450292 -0.0065450292 1.1892567e-06 3.7011434e-06 2.1234984e-05 -2.1368357e-05 -0.0065450292 0 1260300 -0.0065450589 -0.0065450589 1.2287748e-06 3.6269023e-06 2.0518238e-05 -2.0458816e-05 -0.0065450589 0 1260400 -0.0065450872 -0.0065450872 1.261009e-06 3.5277928e-06 1.9842753e-05 -1.9587519e-05 -0.0065450872 0 1260500 -0.0065451139 -0.0065451139 1.2866332e-06 3.4311649e-06 1.9194884e-05 -1.8766149e-05 -0.0065451139 0 1260600 -0.0065451393 -0.0065451393 1.3063322e-06 3.337067e-06 1.8573291e-05 -1.7991361e-05 -0.0065451393 0 1260700 -0.0065451635 -0.0065451635 1.3207279e-06 3.2454826e-06 1.7976753e-05 -1.7260052e-05 -0.0065451635 0 1260800 -0.0065451865 -0.0065451865 1.3303851e-06 3.1563888e-06 1.7404116e-05 -1.6569349e-05 -0.0065451865 0 1260900 -0.0065452083 -0.0065452083 1.3358163e-06 3.0697571e-06 1.6854283e-05 -1.5916591e-05 -0.0065452083 0 1261000 -0.0065452292 -0.0065452292 1.3374868e-06 2.9855544e-06 1.6326217e-05 -1.5299311e-05 -0.0065452292 0 1261100 -0.0065452491 -0.0065452491 1.3358186e-06 2.9037436e-06 1.5818933e-05 -1.4715221e-05 -0.0065452491 0 1261200 -0.0065452681 -0.0065452681 1.3311942e-06 2.8242842e-06 1.5331497e-05 -1.4162199e-05 -0.0065452681 0 1261300 -0.0065452863 -0.0065452863 1.3239604e-06 2.7471331e-06 1.4863023e-05 -1.3638275e-05 -0.0065452863 0 1261400 -0.0065453037 -0.0065453037 1.3144315e-06 2.6722445e-06 1.4412668e-05 -1.3141618e-05 -0.0065453037 0 1261500 -0.0065453204 -0.0065453204 1.3028917e-06 2.5995712e-06 1.3979632e-05 -1.2670529e-05 -0.0065453204 0 1261600 -0.0065453364 -0.0065453364 1.2895983e-06 2.5290644e-06 1.3563157e-05 -1.2223426e-05 -0.0065453364 0 1261700 -0.0065453518 -0.0065453518 1.2747842e-06 2.4606741e-06 1.3162517e-05 -1.1798839e-05 -0.0065453518 0 1261800 -0.0065453665 -0.0065453665 1.2586594e-06 2.3943495e-06 1.2777028e-05 -1.1395399e-05 -0.0065453665 0 1261900 -0.0065453807 -0.0065453807 1.2414139e-06 2.3300395e-06 1.2406034e-05 -1.1011832e-05 -0.0065453807 0 1262000 -0.0065453944 -0.0065453944 1.2232186e-06 2.2676925e-06 1.2048914e-05 -1.0646951e-05 -0.0065453944 0 1262100 -0.0065454075 -0.0065454075 1.2042279e-06 2.207257e-06 1.1705075e-05 -1.0299648e-05 -0.0065454075 0 1262200 -0.0065454202 -0.0065454202 1.1845806e-06 2.1486815e-06 1.1373952e-05 -9.9688923e-06 -0.0065454202 0 1262300 -0.0065454325 -0.0065454325 1.1644013e-06 2.0919149e-06 1.105501e-05 -9.6537205e-06 -0.0065454325 0 1262400 -0.0065454443 -0.0065454443 1.1438023e-06 2.0369063e-06 1.0747734e-05 -9.3532338e-06 -0.0065454443 0 1262500 -0.0065454558 -0.0065454558 1.1228837e-06 1.9836055e-06 1.0451638e-05 -9.0665926e-06 -0.0065454558 0 1262600 -0.0065454669 -0.0065454669 1.1017356e-06 1.931963e-06 1.0166256e-05 -8.7930123e-06 -0.0065454669 0 1262700 -0.0065454776 -0.0065454776 1.0804381e-06 1.88193e-06 9.8911439e-06 -8.5317596e-06 -0.0065454776 0 1262800 -0.006545488 -0.006545488 1.0590628e-06 1.8334583e-06 9.6258784e-06 -8.2821483e-06 -0.006545488 0 1262900 -0.0065454981 -0.0065454981 1.0376733e-06 1.7865008e-06 9.3700555e-06 -8.0435363e-06 -0.0065454981 0 1263000 -0.0065455079 -0.0065455079 1.0163262e-06 1.7410113e-06 9.1232895e-06 -7.8153224e-06 -0.0065455079 0 1263100 -0.0065455174 -0.0065455174 9.950712e-07 1.6969446e-06 8.8852124e-06 -7.5969434e-06 -0.0065455174 0 1263200 -0.0065455266 -0.0065455266 9.7395248e-07 1.6542562e-06 8.6554726e-06 -7.3878713e-06 -0.0065455266 0 1263300 -0.0065455356 -0.0065455356 9.5300867e-07 1.612903e-06 8.4337342e-06 -7.1876112e-06 -0.0065455356 0 1263400 -0.0065455444 -0.0065455444 9.3227356e-07 1.5728427e-06 8.2196765e-06 -6.9956985e-06 -0.0065455444 0 1263500 -0.0065455529 -0.0065455529 9.1177659e-07 1.5340341e-06 8.0129929e-06 -6.8116972e-06 -0.0065455529 0 1263600 -0.0065455613 -0.0065455613 8.9154319e-07 1.4964372e-06 7.8133903e-06 -6.635198e-06 -0.0065455613 0 1263700 -0.0065455694 -0.0065455694 8.7159523e-07 1.460013e-06 7.6205888e-06 -6.465816e-06 -0.0065455694 0 1263800 -0.0065455773 -0.0065455773 8.5195133e-07 1.4247233e-06 7.4343203e-06 -6.3031897e-06 -0.0065455773 0 1263900 -0.006545585 -0.006545585 8.3262718e-07 1.3905314e-06 7.2543288e-06 -6.1469787e-06 -0.006545585 0 1264000 -0.0065455926 -0.0065455926 8.1363583e-07 1.3574014e-06 7.0803692e-06 -5.9968631e-06 -0.0065455926 0 1264100 -0.0065456 -0.0065456 7.9498799e-07 1.3252984e-06 6.912207e-06 -5.8525414e-06 -0.0065456 0 1264200 -0.0065456072 -0.0065456072 7.7669221e-07 1.2941887e-06 6.7496178e-06 -5.7137299e-06 -0.0065456072 0 1264300 -0.0065456143 -0.0065456143 7.5875516e-07 1.2640395e-06 6.5923868e-06 -5.5801608e-06 -0.0065456143 0 1264400 -0.0065456212 -0.0065456212 7.4118176e-07 1.234819e-06 6.4403084e-06 -5.4515822e-06 -0.0065456212 0 1264500 -0.006545628 -0.006545628 7.2397543e-07 1.2064964e-06 6.2931858e-06 -5.327756e-06 -0.006545628 0 1264600 -0.0065456346 -0.0065456346 7.0713822e-07 1.1790419e-06 6.1508304e-06 -5.2084577e-06 -0.0065456346 0 1264700 -0.0065456411 -0.0065456411 6.9067095e-07 1.1524267e-06 6.0130615e-06 -5.0934753e-06 -0.0065456411 0 1264800 -0.0065456475 -0.0065456475 6.7457336e-07 1.1266226e-06 5.8797061e-06 -4.9826086e-06 -0.0065456475 0 1264900 -0.0065456538 -0.0065456538 6.5884425e-07 1.1016028e-06 5.7505984e-06 -4.8756684e-06 -0.0065456538 0 1265000 -0.0065456599 -0.0065456599 6.4348156e-07 1.0773409e-06 5.6255795e-06 -4.7724757e-06 -0.0065456599 0 1265100 -0.006545666 -0.006545666 6.2848249e-07 1.0538116e-06 5.504497e-06 -4.6728612e-06 -0.006545666 0 1265200 -0.0065456719 -0.0065456719 6.1384361e-07 1.0309905e-06 5.3872051e-06 -4.5766648e-06 -0.0065456719 0 1265300 -0.0065456778 -0.0065456778 5.9956087e-07 1.0088539e-06 5.2735635e-06 -4.4837348e-06 -0.0065456778 0 1265400 -0.0065456835 -0.0065456835 5.8562977e-07 9.8737892e-07 5.163438e-06 -4.3939276e-06 -0.0065456835 0 1265500 -0.0065456891 -0.0065456891 5.7204538e-07 9.6654336e-07 5.0566998e-06 -4.307107e-06 -0.0065456891 0 1265600 -0.0065456947 -0.0065456947 5.5880239e-07 9.4632587e-07 4.9532254e-06 -4.2231441e-06 -0.0065456947 0 1265700 -0.0065457001 -0.0065457001 5.4589521e-07 9.267058e-07 4.8528961e-06 -4.1419163e-06 -0.0065457001 0 1265800 -0.0065457055 -0.0065457055 5.3331796e-07 9.0766321e-07 4.7555982e-06 -4.0633075e-06 -0.0065457055 0 1265900 -0.0065457108 -0.0065457108 5.2106458e-07 8.8917881e-07 4.6612225e-06 -3.9872075e-06 -0.0065457108 0 1266000 -0.006545716 -0.006545716 5.0912882e-07 8.71234e-07 4.5696641e-06 -3.9135116e-06 -0.006545716 0 1266100 -0.0065457212 -0.0065457212 4.975043e-07 8.5381081e-07 4.4808224e-06 -3.8421204e-06 -0.0065457212 0 1266200 -0.0065457262 -0.0065457262 4.8618453e-07 8.3689188e-07 4.3946009e-06 -3.7729391e-06 -0.0065457262 0 1266300 -0.0065457312 -0.0065457312 4.7516296e-07 8.2046044e-07 4.3109065e-06 -3.7058781e-06 -0.0065457312 0 1266400 -0.0065457361 -0.0065457361 4.64433e-07 8.0450033e-07 4.2296503e-06 -3.6408516e-06 -0.0065457361 0 1266500 -0.006545741 -0.006545741 4.5398802e-07 7.8899594e-07 4.1507465e-06 -3.5777783e-06 -0.006545741 0 1266600 -0.0065457457 -0.0065457457 4.4382139e-07 7.7393219e-07 4.0741129e-06 -3.5165809e-06 -0.0065457457 0 1266700 -0.0065457505 -0.0065457505 4.339265e-07 7.5929453e-07 3.9996704e-06 -3.4571854e-06 -0.0065457505 0 1266800 -0.0065457551 -0.0065457551 4.2429678e-07 7.4506892e-07 3.927343e-06 -3.3995216e-06 -0.0065457551 0 1266900 -0.0065457597 -0.0065457597 4.1492569e-07 7.3124182e-07 3.8570577e-06 -3.3435224e-06 -0.0065457597 0 1267000 -0.0065457642 -0.0065457642 4.0580676e-07 7.1780012e-07 3.7887442e-06 -3.2891241e-06 -0.0065457642 0 1267100 -0.0065457687 -0.0065457687 3.9693361e-07 7.0473123e-07 3.7223351e-06 -3.2362655e-06 -0.0065457687 0 1267200 -0.0065457731 -0.0065457731 3.8829989e-07 6.9202295e-07 3.6577655e-06 -3.1848887e-06 -0.0065457731 0 1267300 -0.0065457775 -0.0065457775 3.7989937e-07 6.7966352e-07 3.5949727e-06 -3.1349382e-06 -0.0065457775 0 1267400 -0.0065457818 -0.0065457818 3.7172592e-07 6.676416e-07 3.533897e-06 -3.0863608e-06 -0.0065457818 0 1267500 -0.0065457861 -0.0065457861 3.637735e-07 6.5594624e-07 3.4744803e-06 -3.039106e-06 -0.0065457861 0 1267600 -0.0065457903 -0.0065457903 3.5603618e-07 6.4456686e-07 3.4166672e-06 -2.9931256e-06 -0.0065457903 0 1267700 -0.0065457944 -0.0065457944 3.4850814e-07 6.3349328e-07 3.3604042e-06 -2.9483731e-06 -0.0065457944 0 1267800 -0.0065457985 -0.0065457985 3.4118365e-07 6.2271564e-07 3.3056397e-06 -2.9048044e-06 -0.0065457985 0 1267900 -0.0065458026 -0.0065458026 3.3405716e-07 6.1222445e-07 3.2523243e-06 -2.8623773e-06 -0.0065458026 0 1268000 -0.0065458066 -0.0065458066 3.2712316e-07 6.0201054e-07 3.2004102e-06 -2.8210512e-06 -0.0065458066 0 1268100 -0.0065458106 -0.0065458106 3.2037632e-07 5.9206508e-07 3.1498514e-06 -2.7807876e-06 -0.0065458106 0 1268200 -0.0065458145 -0.0065458145 3.1381139e-07 5.823795e-07 3.1006039e-06 -2.7415492e-06 -0.0065458145 0 1268300 -0.0065458184 -0.0065458184 3.0742326e-07 5.7294554e-07 3.0526248e-06 -2.7033006e-06 -0.0065458184 0 1268400 -0.0065458223 -0.0065458223 3.0120694e-07 5.637553e-07 3.0058734e-06 -2.6660078e-06 -0.0065458223 0 1268500 -0.0065458261 -0.0065458261 2.9515757e-07 5.5480105e-07 2.9603099e-06 -2.6296383e-06 -0.0065458261 0 1268600 -0.0065458298 -0.0065458298 2.892704e-07 5.460754e-07 2.9158964e-06 -2.5941606e-06 -0.0065458298 0 1268700 -0.0065458335 -0.0065458335 2.8354079e-07 5.3757118e-07 2.8725962e-06 -2.559545e-06 -0.0065458335 0 1268800 -0.0065458372 -0.0065458372 2.7796424e-07 5.292815e-07 2.8303739e-06 -2.5257626e-06 -0.0065458372 0 1268900 -0.0065458409 -0.0065458409 2.7253635e-07 5.2119964e-07 2.7891954e-06 -2.492786e-06 -0.0065458409 0 1269000 -0.0065458445 -0.0065458445 2.6725285e-07 5.1331921e-07 2.7490279e-06 -2.4605885e-06 -0.0065458445 0 1269100 -0.0065458481 -0.0065458481 2.6210957e-07 5.0563395e-07 2.7098397e-06 -2.4291449e-06 -0.0065458481 0 1269200 -0.0065458516 -0.0065458516 2.5710248e-07 4.9813788e-07 2.6716003e-06 -2.3984307e-06 -0.0065458516 0 1269300 -0.0065458551 -0.0065458551 2.5222761e-07 4.9082518e-07 2.6342802e-06 -2.3684226e-06 -0.0065458551 0 1269400 -0.0065458586 -0.0065458586 2.4748116e-07 4.8369026e-07 2.5978512e-06 -2.3390979e-06 -0.0065458586 0 1269500 -0.006545862 -0.006545862 2.428594e-07 4.767277e-07 2.5622856e-06 -2.3104351e-06 -0.006545862 0 1269600 -0.0065458654 -0.0065458654 2.3835871e-07 4.6993228e-07 2.5275573e-06 -2.2824134e-06 -0.0065458654 0 1269700 -0.0065458688 -0.0065458688 2.3397557e-07 4.6329895e-07 2.4936405e-06 -2.2550128e-06 -0.0065458688 0 1269800 -0.0065458721 -0.0065458721 2.2970657e-07 4.5682282e-07 2.4605109e-06 -2.228214e-06 -0.0065458721 0 1269900 -0.0065458754 -0.0065458754 2.2554841e-07 4.504992e-07 2.4281445e-06 -2.2019985e-06 -0.0065458754 0 1270000 -0.0065458787 -0.0065458787 2.2149783e-07 4.4432351e-07 2.3965186e-06 -2.1763486e-06 -0.0065458787 0 1270019 -0.0065458793 -0.0065458793 2.2074013e-07 4.4316649e-07 2.3905915e-06 -2.1715376e-06 -0.0065458793 0 Loop time of 43.832 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654493901225 -0.0065458793024 -0.00654587933498 Force two-norm initial, final = 7.61029e-05 5.70809e-06 Force max component initial, final = 7.36275e-05 1.35099e-06 Final line search alpha, max atom move = 1 1.35099e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0794 | 1.0794 | 1.0794 | 0.0 | 2.46 Output | 0.060546 | 0.060546 | 0.060546 | 0.0 | 0.14 Modify | 0.051423 | 0.051423 | 0.051423 | 0.0 | 0.12 Other | | 3.112 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270019 -0.0065402845 -0.0065402845 0.0077392641 -0.002441349 -0.00052146218 0.026180604 -0.0065402845 0 1270100 -0.0065403374 -0.0065403374 2.002033e-06 -2.0149725e-05 1.4941723e-05 1.1214101e-05 -0.0065403374 0 1270200 -0.0065403659 -0.0065403659 1.7890102e-06 6.7804114e-06 1.9624141e-05 -2.1037522e-05 -0.0065403659 0 1270300 -0.006540393 -0.006540393 1.7965743e-06 6.608856e-06 1.8956748e-05 -2.0175881e-05 -0.006540393 0 1270400 -0.0065404188 -0.0065404188 1.7989302e-06 6.4070291e-06 1.8339452e-05 -1.934969e-05 -0.0065404188 0 1270500 -0.0065404433 -0.0065404433 1.7965962e-06 6.2122836e-06 1.7747289e-05 -1.8569784e-05 -0.0065404433 0 1270533 -0.0065404508 -0.0065404508 1.7949495e-06 6.1514366e-06 1.7562897e-05 -1.8329485e-05 -0.0065404508 0 Loop time of 2.26227 on 1 procs for 514 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654028454949 -0.00654045083974 -0.00654045083974 Force two-norm initial, final = 7.17923e-05 1.53321e-05 Force max component initial, final = 6.92466e-05 5.04054e-06 Final line search alpha, max atom move = 0.5 2.52027e-06 Iterations, force evaluations = 514 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.064 | 2.064 | 2.064 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050108 | 0.050108 | 0.050108 | 0.0 | 2.21 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.03 Other | | 0.1474 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270533 -0.0065346876 -0.0065346876 0.0079411032 -0.0026155462 -0.00031383409 0.02675269 -0.0065346876 0 1270600 -0.0065347744 -0.0065347744 1.4938305e-06 -5.6303545e-05 1.7037789e-05 4.3747248e-05 -0.0065347744 0 1270700 -0.0065348551 -0.0065348551 7.0087674e-07 1.7351954e-05 3.587766e-05 -5.1126984e-05 -0.0065348551 0 1270800 -0.0065349307 -0.0065349307 9.081689e-07 1.6830765e-05 3.4471632e-05 -4.8577891e-05 -0.0065349307 0 1270900 -0.0065350018 -0.0065350018 1.0885831e-06 1.6240549e-05 3.3186092e-05 -4.6160892e-05 -0.0065350018 0 1271000 -0.0065350687 -0.0065350687 1.2446529e-06 1.5674783e-05 3.1960673e-05 -4.3901497e-05 -0.0065350687 0 1271100 -0.0065351316 -0.0065351316 1.3788843e-06 1.5132542e-05 3.0791892e-05 -4.1787781e-05 -0.0065351316 0 1271200 -0.006535191 -0.006535191 1.4935381e-06 1.4612748e-05 2.9676671e-05 -3.9808805e-05 -0.006535191 0 1271300 -0.006535247 -0.006535247 1.5906542e-06 1.4114377e-05 2.8612132e-05 -3.7954547e-05 -0.006535247 0 1271400 -0.0065352999 -0.0065352999 1.672073e-06 1.3636455e-05 2.7595575e-05 -3.6215812e-05 -0.0065352999 0 1271500 -0.00653535 -0.00653535 1.7394553e-06 1.3178058e-05 2.6624472e-05 -3.4584163e-05 -0.00653535 0 1271600 -0.0065353974 -0.0065353974 1.7942996e-06 1.2738304e-05 2.5696447e-05 -3.3051852e-05 -0.0065353974 0 1271700 -0.0065354424 -0.0065354424 1.837958e-06 1.2316359e-05 2.480927e-05 -3.1611755e-05 -0.0065354424 0 1271800 -0.006535485 -0.006535485 1.8716505e-06 1.1911426e-05 2.3960847e-05 -3.0257322e-05 -0.006535485 0 1271900 -0.0065355256 -0.0065355256 1.8964775e-06 1.1522747e-05 2.3149207e-05 -2.8982521e-05 -0.0065355256 0 1272000 -0.0065355642 -0.0065355642 1.9134315e-06 1.1149602e-05 2.2372494e-05 -2.7781801e-05 -0.0065355642 0 1272100 -0.0065356009 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-0.0065366955 0 1280400 -0.0065367016 -0.0065367016 3.3814913e-07 1.6578215e-06 3.317216e-06 -3.9605902e-06 -0.0065367016 0 1280500 -0.0065367078 -0.0065367078 3.3129764e-07 1.6344259e-06 3.2712118e-06 -3.9117448e-06 -0.0065367078 0 1280533 -0.0065367098 -0.0065367098 3.2907705e-07 1.6268295e-06 3.256273e-06 -3.8958713e-06 -0.0065367098 0 Loop time of 44.0308 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653468763905 -0.00653670973339 -0.00653670979424 Force two-norm initial, final = 7.71552e-05 7.80034e-06 Force max component initial, final = 7.07927e-05 1.86212e-06 Final line search alpha, max atom move = 1 1.86212e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.821 | 39.821 | 39.821 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1144 | 1.1144 | 1.1144 | 0.0 | 2.53 Output | 0.023647 | 0.023647 | 0.023647 | 0.0 | 0.05 Modify | 0.02714 | 0.02714 | 0.02714 | 0.0 | 0.06 Other | | 3.045 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280533 -0.0065325175 -0.0065325175 0.0059580845 -0.0026928225 -0.0001144976 0.020681573 -0.0065325175 0 1280600 -0.0065325528 -0.0065325528 3.1326674e-06 -5.3741134e-05 6.92421e-06 5.6214926e-05 -0.0065325528 0 1280700 -0.0065325774 -0.0065325774 2.3336294e-06 1.0476472e-05 1.6448463e-05 -1.9924047e-05 -0.0065325774 0 1280800 -0.0065326011 -0.0065326011 2.2979768e-06 1.0237336e-05 1.5868985e-05 -1.9212391e-05 -0.0065326011 0 1280900 -0.0065326237 -0.0065326237 2.2605607e-06 9.9208361e-06 1.5370732e-05 -1.8509886e-05 -0.0065326237 0 1281000 -0.0065326454 -0.0065326454 2.2215359e-06 9.6164486e-06 1.4892662e-05 -1.7844503e-05 -0.0065326454 0 1281100 -0.0065326663 -0.0065326663 2.1812058e-06 9.3238474e-06 1.4433665e-05 -1.7213895e-05 -0.0065326663 0 1281200 -0.0065326864 -0.0065326864 2.1398415e-06 9.0425229e-06 1.3992871e-05 -1.661587e-05 -0.0065326864 0 1281300 -0.0065327058 -0.0065327058 2.0976849e-06 8.7719892e-06 1.3569457e-05 -1.6048391e-05 -0.0065327058 0 1281400 -0.0065327244 -0.0065327244 2.0549513e-06 8.5117829e-06 1.316264e-05 -1.5509569e-05 -0.0065327244 0 1281500 -0.0065327424 -0.0065327424 2.0118319e-06 8.2614627e-06 1.2771678e-05 -1.4997645e-05 -0.0065327424 0 1281600 -0.0065327598 -0.0065327598 1.9684962e-06 8.0206076e-06 1.2395864e-05 -1.4510983e-05 -0.0065327598 0 1281700 -0.0065327767 -0.0065327767 1.9250942e-06 7.7888161e-06 1.2034529e-05 -1.4048062e-05 -0.0065327767 0 1281800 -0.0065327929 -0.0065327929 1.8817583e-06 7.5657053e-06 1.1687034e-05 -1.3607465e-05 -0.0065327929 0 1281900 -0.0065328087 -0.0065328087 1.8386047e-06 7.35091e-06 1.1352775e-05 -1.318787e-05 -0.0065328087 0 1282000 -0.006532824 -0.006532824 1.7957353e-06 7.1440815e-06 1.1031173e-05 -1.2788049e-05 -0.006532824 0 1282100 -0.0065328389 -0.0065328389 1.7532389e-06 6.944887e-06 1.0721681e-05 -1.2406852e-05 -0.0065328389 0 1282200 -0.0065328533 -0.0065328533 1.7111928e-06 6.753009e-06 1.0423777e-05 -1.2043208e-05 -0.0065328533 0 1282300 -0.0065328673 -0.0065328673 1.6696636e-06 6.5681441e-06 1.0136963e-05 -1.1696116e-05 -0.0065328673 0 1282400 -0.0065328809 -0.0065328809 1.6287085e-06 6.3900029e-06 9.8607658e-06 -1.1364643e-05 -0.0065328809 0 1282500 -0.0065328942 -0.0065328942 1.5883762e-06 6.2183085e-06 9.5947346e-06 -1.1047914e-05 -0.0065328942 0 1282600 -0.0065329072 -0.0065329072 1.5487077e-06 6.0527969e-06 9.3384396e-06 -1.0745113e-05 -0.0065329072 0 1282700 -0.0065329198 -0.0065329198 1.5097372e-06 5.8932154e-06 9.0914709e-06 -1.0455475e-05 -0.0065329198 0 1282800 -0.0065329321 -0.0065329321 1.4714926e-06 5.7393228e-06 8.8534383e-06 -1.0178283e-05 -0.0065329321 0 1282900 -0.0065329442 -0.0065329442 1.4339966e-06 5.5908885e-06 8.6239692e-06 -9.9128678e-06 -0.0065329442 0 1283000 -0.0065329559 -0.0065329559 1.3972667e-06 5.4476919e-06 8.4027083e-06 -9.6586e-06 -0.0065329559 0 1283033 -0.0065329597 -0.0065329597 1.3856773e-06 5.4029405e-06 8.3335827e-06 -9.5794913e-06 -0.0065329597 0 Loop time of 10.9975 on 1 procs for 2500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653251749724 -0.00653295965286 -0.00653295965286 Force two-norm initial, final = 5.75864e-05 1.07484e-05 Force max component initial, final = 5.47579e-05 2.6093e-06 Final line search alpha, max atom move = 0.5 1.30465e-06 Iterations, force evaluations = 2500 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1629 | 0.1629 | 0.1629 | 0.0 | 1.48 Output | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.01 Modify | 0.023062 | 0.023062 | 0.023062 | 0.0 | 0.21 Other | | 0.7987 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283033 -0.006528661 -0.006528661 0.0061768555 -0.0015881754 8.0564073e-05 0.020038178 -0.006528661 0 1283100 -0.0065287022 -0.0065287022 3.4019469e-06 -3.6544133e-05 4.2472913e-06 4.2502683e-05 -0.0065287022 0 1283200 -0.0065287377 -0.0065287377 2.6190101e-06 1.5160066e-05 2.0105553e-05 -2.7408589e-05 -0.0065287377 0 1283300 -0.0065287716 -0.0065287716 2.5940963e-06 1.4725313e-05 1.9407526e-05 -2.6350549e-05 -0.0065287716 0 1283400 -0.006528804 -0.006528804 2.5651986e-06 1.4248452e-05 1.8773546e-05 -2.5326403e-05 -0.006528804 0 1283500 -0.006528835 -0.006528835 2.5327501e-06 1.3791024e-05 1.8166215e-05 -2.4358989e-05 -0.006528835 0 1283600 -0.0065288647 -0.0065288647 2.4972768e-06 1.3352253e-05 1.7584125e-05 -2.3444547e-05 -0.0065288647 0 1283700 -0.0065288931 -0.0065288931 2.4592496e-06 1.2931272e-05 1.7026066e-05 -2.2579589e-05 -0.0065288931 0 1283800 -0.0065289205 -0.0065289205 2.4190894e-06 1.252726e-05 1.6490894e-05 -2.1760886e-05 -0.0065289205 0 1283900 -0.0065289468 -0.0065289468 2.3771725e-06 1.2139439e-05 1.5977529e-05 -2.0985449e-05 -0.0065289468 0 1284000 -0.0065289721 -0.0065289721 2.3338346e-06 1.1767068e-05 1.5484944e-05 -2.0250509e-05 -0.0065289721 0 1284100 -0.0065289965 -0.0065289965 2.2893748e-06 1.1409447e-05 1.5012172e-05 -1.9553496e-05 -0.0065289965 0 1284200 -0.00652902 -0.00652902 2.2440589e-06 1.106591e-05 1.4558294e-05 -1.8892028e-05 -0.00652902 0 1284300 -0.0065290427 -0.0065290427 2.1981234e-06 1.0735825e-05 1.4122439e-05 -1.8263894e-05 -0.0065290427 0 1284400 -0.0065290646 -0.0065290646 2.1517777e-06 1.041859e-05 1.3703782e-05 -1.7667039e-05 -0.0065290646 0 1284500 -0.0065290858 -0.0065290858 2.105207e-06 1.0113634e-05 1.330154e-05 -1.7099553e-05 -0.0065290858 0 1284600 -0.0065291064 -0.0065291064 2.0585745e-06 9.8204147e-06 1.2914971e-05 -1.6559662e-05 -0.0065291064 0 1284700 -0.0065291263 -0.0065291263 2.0120242e-06 9.5384155e-06 1.254337e-05 -1.6045713e-05 -0.0065291263 0 1284800 -0.0065291456 -0.0065291456 1.9656819e-06 9.2671453e-06 1.2186066e-05 -1.5556166e-05 -0.0065291456 0 1284900 -0.0065291643 -0.0065291643 1.9196578e-06 9.0061369e-06 1.1842426e-05 -1.5089589e-05 -0.0065291643 0 1285000 -0.0065291825 -0.0065291825 1.8740477e-06 8.7549452e-06 1.1511844e-05 -1.4644646e-05 -0.0065291825 0 1285100 -0.0065292002 -0.0065292002 1.8289344e-06 8.5131471e-06 1.1193746e-05 -1.4220089e-05 -0.0065292002 0 1285200 -0.0065292175 -0.0065292175 1.7843894e-06 8.280339e-06 1.0887586e-05 -1.3814756e-05 -0.0065292175 0 1285300 -0.0065292343 -0.0065292343 1.7404735e-06 8.0561369e-06 1.0592845e-05 -1.3427561e-05 -0.0065292343 0 1285400 -0.0065292506 -0.0065292506 1.6972386e-06 7.8401749e-06 1.0309028e-05 -1.3057488e-05 -0.0065292506 0 1285500 -0.0065292666 -0.0065292666 1.6547278e-06 7.632104e-06 1.0035667e-05 -1.2703587e-05 -0.0065292666 0 1285600 -0.0065292821 -0.0065292821 1.6129771e-06 7.4315918e-06 9.7723123e-06 -1.2364973e-05 -0.0065292821 0 1285700 -0.0065292973 -0.0065292973 1.5720158e-06 7.2383213e-06 9.5185386e-06 -1.2040812e-05 -0.0065292973 0 1285800 -0.0065293122 -0.0065293122 1.5318672e-06 7.0519901e-06 9.2739398e-06 -1.1730328e-05 -0.0065293122 0 1285900 -0.0065293267 -0.0065293267 1.4925493e-06 6.8723099e-06 9.0381291e-06 -1.1432791e-05 -0.0065293267 0 1286000 -0.006529341 -0.006529341 1.4540754e-06 6.6990055e-06 8.8107379e-06 -1.1147517e-05 -0.006529341 0 1286100 -0.0065293549 -0.0065293549 1.4164546e-06 6.5318143e-06 8.5914149e-06 -1.0873865e-05 -0.0065293549 0 1286200 -0.0065293685 -0.0065293685 1.3796926e-06 6.3704857e-06 8.3798251e-06 -1.0611233e-05 -0.0065293685 0 1286300 -0.0065293819 -0.0065293819 1.3437914e-06 6.2147803e-06 8.1756489e-06 -1.0359055e-05 -0.0065293819 0 1286400 -0.006529395 -0.006529395 1.3087503e-06 6.0644697e-06 7.9785816e-06 -1.01168e-05 -0.006529395 0 1286500 -0.0065294079 -0.0065294079 1.2745662e-06 5.9193357e-06 7.7883324e-06 -9.8839693e-06 -0.0065294079 0 1286600 -0.0065294205 -0.0065294205 1.2412338e-06 5.7791698e-06 7.6046236e-06 -9.6600921e-06 -0.0065294205 0 1286700 -0.0065294329 -0.0065294329 1.2087455e-06 5.6437727e-06 7.4271903e-06 -9.4447265e-06 -0.0065294329 0 1286800 -0.006529445 -0.006529445 1.1770926e-06 5.5129543e-06 7.2557796e-06 -9.2374562e-06 -0.006529445 0 1286900 -0.006529457 -0.006529457 1.1462645e-06 5.3865325e-06 7.0901498e-06 -9.0378889e-06 -0.006529457 0 1287000 -0.0065294688 -0.0065294688 1.1162495e-06 5.2643333e-06 6.9300701e-06 -8.8456548e-06 -0.0065294688 0 1287100 -0.0065294803 -0.0065294803 1.0870351e-06 5.1461906e-06 6.7753199e-06 -8.6604052e-06 -0.0065294803 0 1287200 -0.0065294917 -0.0065294917 1.0586076e-06 5.0319452e-06 6.6256886e-06 -8.481811e-06 -0.0065294917 0 1287300 -0.0065295029 -0.0065295029 1.0309527e-06 4.921445e-06 6.4809746e-06 -8.3095617e-06 -0.0065295029 0 1287400 -0.006529514 -0.006529514 1.0040554e-06 4.8145444e-06 6.3409855e-06 -8.1433636e-06 -0.006529514 0 1287500 -0.0065295248 -0.0065295248 9.779005e-07 4.7111043e-06 6.205537e-06 -7.9829397e-06 -0.0065295248 0 1287600 -0.0065295355 -0.0065295355 9.5247213e-07 4.6109912e-06 6.0744529e-06 -7.8280277e-06 -0.0065295355 0 1287700 -0.0065295461 -0.0065295461 9.2775426e-07 4.5140777e-06 5.9475649e-06 -7.6783798e-06 -0.0065295461 0 1287800 -0.0065295565 -0.0065295565 9.0373068e-07 4.4202415e-06 5.8247116e-06 -7.5337611e-06 -0.0065295565 0 1287900 -0.0065295667 -0.0065295667 8.8038502e-07 4.3293659e-06 5.7057388e-06 -7.3939496e-06 -0.0065295667 0 1288000 -0.0065295769 -0.0065295769 8.5770088e-07 4.2413386e-06 5.5904988e-06 -7.2587348e-06 -0.0065295769 0 1288100 -0.0065295868 -0.0065295868 8.3566185e-07 4.1560526e-06 5.4788502e-06 -7.1279172e-06 -0.0065295868 0 1288200 -0.0065295967 -0.0065295967 8.1425157e-07 4.0734049e-06 5.3706577e-06 -7.0013079e-06 -0.0065295967 0 1288300 -0.0065296064 -0.0065296064 7.9345378e-07 3.9932972e-06 5.2657915e-06 -6.8787274e-06 -0.0065296064 0 1288400 -0.006529616 -0.006529616 7.7325237e-07 3.915635e-06 5.1641275e-06 -6.7600055e-06 -0.006529616 0 1288500 -0.0065296255 -0.0065296255 7.5363137e-07 3.840328e-06 5.0655468e-06 -6.6449807e-06 -0.0065296255 0 1288600 -0.0065296348 -0.0065296348 7.3457505e-07 3.7672894e-06 4.9699352e-06 -6.5334994e-06 -0.0065296348 0 1288700 -0.0065296441 -0.0065296441 7.1606785e-07 3.6964361e-06 4.8771835e-06 -6.4254161e-06 -0.0065296441 0 1288800 -0.0065296532 -0.0065296532 6.980945e-07 3.6276884e-06 4.787187e-06 -6.3205919e-06 -0.0065296532 0 1288900 -0.0065296623 -0.0065296623 6.8063997e-07 3.5609698e-06 4.6998452e-06 -6.2188951e-06 -0.0065296623 0 1289000 -0.0065296712 -0.0065296712 6.6368951e-07 3.496207e-06 4.6150619e-06 -6.1202004e-06 -0.0065296712 0 1289100 -0.00652968 -0.00652968 6.4722866e-07 3.4333297e-06 4.5327446e-06 -6.0243883e-06 -0.00652968 0 1289200 -0.0065296888 -0.0065296888 6.3124326e-07 3.3722702e-06 4.4528049e-06 -5.9313454e-06 -0.0065296888 0 1289300 -0.0065296974 -0.0065296974 6.1571946e-07 3.3129639e-06 4.3751577e-06 -5.8409633e-06 -0.0065296974 0 1289400 -0.0065297059 -0.0065297059 6.0064371e-07 3.2553486e-06 4.2997214e-06 -5.7531389e-06 -0.0065297059 0 1289500 -0.0065297144 -0.0065297144 5.8600278e-07 3.1993645e-06 4.2264179e-06 -5.667774e-06 -0.0065297144 0 1289600 -0.0065297227 -0.0065297227 5.7178378e-07 3.1449543e-06 4.1551718e-06 -5.5847748e-06 -0.0065297227 0 1289700 -0.006529731 -0.006529731 5.5797411e-07 3.092063e-06 4.0859112e-06 -5.504052e-06 -0.006529731 0 1289800 -0.0065297392 -0.0065297392 5.4456149e-07 3.0406378e-06 4.0185668e-06 -5.4255201e-06 -0.0065297392 0 1289900 -0.0065297473 -0.0065297473 5.3153401e-07 2.9906278e-06 3.9530721e-06 -5.3490978e-06 -0.0065297473 0 1290000 -0.0065297553 -0.0065297553 5.1888e-07 2.9419842e-06 3.8893631e-06 -5.2747073e-06 -0.0065297553 0 1290100 -0.0065297633 -0.0065297633 5.0658816e-07 2.8946602e-06 3.8273786e-06 -5.2022743e-06 -0.0065297633 0 1290200 -0.0065297711 -0.0065297711 4.9464748e-07 2.8486108e-06 3.7670594e-06 -5.1317278e-06 -0.0065297711 0 1290300 -0.0065297789 -0.0065297789 4.8304726e-07 2.8037926e-06 3.7083491e-06 -5.0629999e-06 -0.0065297789 0 1290400 -0.0065297867 -0.0065297867 4.7177712e-07 2.760164e-06 3.6511931e-06 -4.9960257e-06 -0.0065297867 0 1290500 -0.0065297943 -0.0065297943 4.6082695e-07 2.717685e-06 3.595539e-06 -4.9307432e-06 -0.0065297943 0 1290600 -0.0065298019 -0.0065298019 4.5018695e-07 2.6763171e-06 3.5413366e-06 -4.8670929e-06 -0.0065298019 0 1290700 -0.0065298094 -0.0065298094 4.3984761e-07 2.6360233e-06 3.4885374e-06 -4.8050179e-06 -0.0065298094 0 1290800 -0.0065298168 -0.0065298168 4.2979968e-07 2.596768e-06 3.4370949e-06 -4.7444639e-06 -0.0065298168 0 1290900 -0.0065298242 -0.0065298242 4.2003423e-07 2.558517e-06 3.3869643e-06 -4.6853786e-06 -0.0065298242 0 1291000 -0.0065298315 -0.0065298315 4.1054255e-07 2.5212372e-06 3.3381026e-06 -4.6277122e-06 -0.0065298315 0 1291100 -0.0065298387 -0.0065298387 4.0131623e-07 2.4848971e-06 3.2904682e-06 -4.5714166e-06 -0.0065298387 0 1291200 -0.0065298459 -0.0065298459 3.9234709e-07 2.449466e-06 3.2440214e-06 -4.5164461e-06 -0.0065298459 0 1291300 -0.006529853 -0.006529853 3.8362723e-07 2.4149146e-06 3.1987237e-06 -4.4627566e-06 -0.006529853 0 1291400 -0.0065298601 -0.0065298601 3.7514898e-07 2.3812147e-06 3.1545381e-06 -4.4103059e-06 -0.0065298601 0 1291500 -0.0065298671 -0.0065298671 3.6690488e-07 2.3483389e-06 3.1114291e-06 -4.3590534e-06 -0.0065298671 0 1291600 -0.006529874 -0.006529874 3.5888778e-07 2.3162611e-06 3.0693625e-06 -4.3089602e-06 -0.006529874 0 1291700 -0.0065298809 -0.0065298809 3.5109067e-07 2.2849559e-06 3.0283052e-06 -4.2599891e-06 -0.0065298809 0 1291800 -0.0065298877 -0.0065298877 3.4350681e-07 2.2543991e-06 2.9882254e-06 -4.2121042e-06 -0.0065298877 0 1291900 -0.0065298945 -0.0065298945 3.3612965e-07 2.2245673e-06 2.9490926e-06 -4.1652709e-06 -0.0065298945 0 1292000 -0.0065299012 -0.0065299012 3.2895288e-07 2.1954377e-06 2.9108773e-06 -4.1194563e-06 -0.0065299012 0 1292100 -0.0065299078 -0.0065299078 3.2197033e-07 2.1669887e-06 2.8735509e-06 -4.0746286e-06 -0.0065299078 0 1292200 -0.0065299144 -0.0065299144 3.1517611e-07 2.1391992e-06 2.8370862e-06 -4.0307571e-06 -0.0065299144 0 1292300 -0.006529921 -0.006529921 3.0856444e-07 2.1120491e-06 2.8014566e-06 -3.9878124e-06 -0.006529921 0 1292400 -0.0065299275 -0.0065299275 3.0212979e-07 2.0855189e-06 2.7666368e-06 -3.9457663e-06 -0.0065299275 0 1292500 -0.0065299339 -0.0065299339 2.9586675e-07 2.0595896e-06 2.7326022e-06 -3.9045916e-06 -0.0065299339 0 1292600 -0.0065299403 -0.0065299403 2.8977011e-07 2.0342432e-06 2.6993291e-06 -3.864262e-06 -0.0065299403 0 1292700 -0.0065299467 -0.0065299467 2.8383484e-07 2.0094622e-06 2.6667947e-06 -3.8247524e-06 -0.0065299467 0 1292800 -0.006529953 -0.006529953 2.7805605e-07 1.9852297e-06 2.6349769e-06 -3.7860384e-06 -0.006529953 0 1292900 -0.0065299593 -0.0065299593 2.7242903e-07 1.9615294e-06 2.6038545e-06 -3.7480968e-06 -0.0065299593 0 1293000 -0.0065299655 -0.0065299655 2.6694919e-07 1.9383456e-06 2.573407e-06 -3.710905e-06 -0.0065299655 0 1293033 -0.0065299675 -0.0065299675 2.6517239e-07 1.9308057e-06 2.563504e-06 -3.6987925e-06 -0.0065299675 0 Loop time of 43.9022 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652866099823 -0.00652996743881 -0.00652996750054 Force two-norm initial, final = 5.67359e-05 7.85659e-06 Force max component initial, final = 5.30752e-05 1.72789e-06 Final line search alpha, max atom move = 1 1.72789e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.88 | 39.88 | 39.88 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89592 | 0.89592 | 0.89592 | 0.0 | 2.04 Output | 0.040002 | 0.040002 | 0.040002 | 0.0 | 0.09 Modify | 0.10451 | 0.10451 | 0.10451 | 0.0 | 0.24 Other | | 2.981 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293033 -0.0065271489 -0.0065271489 0.0041359512 -0.001800075 2.6668805e-05 0.01418126 -0.0065271489 0 1293100 -0.0065271679 -0.0065271679 2.7523305e-06 -3.4088167e-05 4.2096283e-06 3.8135531e-05 -0.0065271679 0 1293200 -0.0065271831 -0.0065271831 2.1830755e-06 9.1456353e-06 1.0738883e-05 -1.3335292e-05 -0.0065271831 0 1293300 -0.0065271978 -0.0065271978 2.1298064e-06 8.9396374e-06 1.0388802e-05 -1.293902e-05 -0.0065271978 0 1293400 -0.0065272121 -0.0065272121 2.0772536e-06 8.6836533e-06 1.0090866e-05 -1.2542759e-05 -0.0065272121 0 1293500 -0.0065272259 -0.0065272259 2.0253888e-06 8.4371208e-06 9.8042818e-06 -1.2165236e-05 -0.0065272259 0 1293600 -0.0065272394 -0.0065272394 1.9742791e-06 8.199775e-06 9.5284384e-06 -1.1805376e-05 -0.0065272394 0 1293700 -0.0065272525 -0.0065272525 1.9239817e-06 7.9712301e-06 9.2628794e-06 -1.1462164e-05 -0.0065272525 0 1293800 -0.0065272652 -0.0065272652 1.8745443e-06 7.7511179e-06 9.0071698e-06 -1.1134655e-05 -0.0065272652 0 1293900 -0.0065272777 -0.0065272777 1.8260067e-06 7.5390868e-06 8.7608951e-06 -1.0821962e-05 -0.0065272777 0 1294000 -0.0065272898 -0.0065272898 1.778401e-06 7.3348015e-06 8.5236599e-06 -1.0523258e-05 -0.0065272898 0 1294100 -0.0065273016 -0.0065273016 1.731753e-06 7.1379416e-06 8.2950868e-06 -1.0237769e-05 -0.0065273016 0 1294200 -0.0065273131 -0.0065273131 1.6860825e-06 6.9482016e-06 8.0748161e-06 -9.9647703e-06 -0.0065273131 0 1294300 -0.0065273244 -0.0065273244 1.6414039e-06 6.7652893e-06 7.8625043e-06 -9.703582e-06 -0.0065273244 0 1294400 -0.0065273355 -0.0065273355 1.5977272e-06 6.5889259e-06 7.6578236e-06 -9.4535681e-06 -0.0065273355 0 1294500 -0.0065273463 -0.0065273463 1.555058e-06 6.418845e-06 7.460461e-06 -9.214132e-06 -0.0065273463 0 1294600 -0.0065273569 -0.0065273569 1.5133985e-06 6.2547919e-06 7.2701176e-06 -8.9847141e-06 -0.0065273569 0 1294700 -0.0065273673 -0.0065273673 1.4727474e-06 6.0965232e-06 7.0865079e-06 -8.7647889e-06 -0.0065273673 0 1294800 -0.0065273774 -0.0065273774 1.4331008e-06 5.9438063e-06 6.9093592e-06 -8.5538633e-06 -0.0065273774 0 1294900 -0.0065273874 -0.0065273874 1.394452e-06 5.7964189e-06 6.7384108e-06 -8.3514737e-06 -0.0065273874 0 1295000 -0.0065273972 -0.0065273972 1.3567925e-06 5.6541483e-06 6.5734136e-06 -8.1571845e-06 -0.0065273972 0 1295100 -0.0065274069 -0.0065274069 1.3201115e-06 5.5167909e-06 6.4141296e-06 -7.970586e-06 -0.0065274069 0 1295200 -0.0065274164 -0.0065274164 1.2843969e-06 5.3841523e-06 6.2603311e-06 -7.7912928e-06 -0.0065274164 0 1295300 -0.0065274257 -0.0065274257 1.2496349e-06 5.2560462e-06 6.1118003e-06 -7.6189419e-06 -0.0065274257 0 1295400 -0.0065274348 -0.0065274348 1.2158107e-06 5.1322946e-06 5.9683291e-06 -7.4531915e-06 -0.0065274348 0 1295500 -0.0065274439 -0.0065274439 1.1829085e-06 5.0127268e-06 5.8297183e-06 -7.2937196e-06 -0.0065274439 0 1295600 -0.0065274527 -0.0065274527 1.1509115e-06 4.8971798e-06 5.6957772e-06 -7.1402224e-06 -0.0065274527 0 1295700 -0.0065274615 -0.0065274615 1.1198023e-06 4.7854972e-06 5.5663235e-06 -6.9924137e-06 -0.0065274615 0 1295800 -0.0065274701 -0.0065274701 1.089563e-06 4.6775295e-06 5.4411826e-06 -6.8500231e-06 -0.0065274701 0 1295900 -0.0065274786 -0.0065274786 1.0601751e-06 4.5731334e-06 5.3201874e-06 -6.7127954e-06 -0.0065274786 0 1296000 -0.006527487 -0.006527487 1.0316199e-06 4.4721716e-06 5.2031779e-06 -6.5804897e-06 -0.006527487 0 1296100 -0.0065274953 -0.0065274953 1.0038785e-06 4.3745127e-06 5.090001e-06 -6.4528781e-06 -0.0065274953 0 1296200 -0.0065275035 -0.0065275035 9.7693168e-07 4.2800307e-06 4.9805097e-06 -6.3297454e-06 -0.0065275035 0 1296300 -0.0065275116 -0.0065275116 9.5076028e-07 4.188605e-06 4.8745637e-06 -6.2108879e-06 -0.0065275116 0 1296400 -0.0065275195 -0.0065275195 9.2534512e-07 4.1001199e-06 4.7720282e-06 -6.0961127e-06 -0.0065275195 0 1296500 -0.0065275274 -0.0065275274 9.0066702e-07 4.0144645e-06 4.6727741e-06 -5.9852376e-06 -0.0065275274 0 1296600 -0.0065275352 -0.0065275352 8.7670698e-07 3.9315326e-06 4.5766778e-06 -5.8780895e-06 -0.0065275352 0 1296700 -0.0065275429 -0.0065275429 8.5344607e-07 3.8512223e-06 4.4836208e-06 -5.7745049e-06 -0.0065275429 0 1296800 -0.0065275505 -0.0065275505 8.308656e-07 3.7734357e-06 4.3934895e-06 -5.6743284e-06 -0.0065275505 0 1296900 -0.006527558 -0.006527558 8.0894709e-07 3.6980794e-06 4.3061747e-06 -5.5774128e-06 -0.006527558 0 1297000 -0.0065275654 -0.0065275654 7.8767231e-07 3.6250633e-06 4.2215722e-06 -5.4836185e-06 -0.0065275654 0 1297100 -0.0065275728 -0.0065275728 7.6702331e-07 3.5543012e-06 4.1395817e-06 -5.3928129e-06 -0.0065275728 0 1297200 -0.0065275801 -0.0065275801 7.4698244e-07 3.4857104e-06 4.060107e-06 -5.3048701e-06 -0.0065275801 0 1297300 -0.0065275873 -0.0065275873 7.2753235e-07 3.4192116e-06 3.983056e-06 -5.2196705e-06 -0.0065275873 0 1297400 -0.0065275944 -0.0065275944 7.0865607e-07 3.3547285e-06 3.9083402e-06 -5.1371005e-06 -0.0065275944 0 1297500 -0.0065276015 -0.0065276015 6.903369e-07 3.292188e-06 3.8358747e-06 -5.057052e-06 -0.0065276015 0 1297600 -0.0065276085 -0.0065276085 6.7255857e-07 3.23152e-06 3.765578e-06 -4.9794223e-06 -0.0065276085 0 1297700 -0.0065276154 -0.0065276154 6.5530512e-07 3.172657e-06 3.6973719e-06 -4.9041136e-06 -0.0065276154 0 1297800 -0.0065276223 -0.0065276223 6.3856097e-07 3.1155344e-06 3.6311813e-06 -4.8310328e-06 -0.0065276223 0 1297900 -0.0065276291 -0.0065276291 6.2231092e-07 3.06009e-06 3.5669341e-06 -4.7600913e-06 -0.0065276291 0 1298000 -0.0065276358 -0.0065276358 6.0654011e-07 3.0062641e-06 3.504561e-06 -4.6912048e-06 -0.0065276358 0 1298100 -0.0065276425 -0.0065276425 5.912341e-07 2.9539994e-06 3.4439957e-06 -4.6242928e-06 -0.0065276425 0 1298200 -0.0065276491 -0.0065276491 5.7637879e-07 2.9032408e-06 3.3851742e-06 -4.5592786e-06 -0.0065276491 0 1298300 -0.0065276557 -0.0065276557 5.6196046e-07 2.8539355e-06 3.3280351e-06 -4.4960892e-06 -0.0065276557 0 1298400 -0.0065276622 -0.0065276622 5.4796574e-07 2.8060325e-06 3.2725196e-06 -4.4346548e-06 -0.0065276622 0 1298500 -0.0065276686 -0.0065276686 5.3438165e-07 2.7594829e-06 3.2185709e-06 -4.3749089e-06 -0.0065276686 0 1298600 -0.006527675 -0.006527675 5.2119556e-07 2.7142399e-06 3.1661346e-06 -4.3167879e-06 -0.006527675 0 1298700 -0.0065276814 -0.0065276814 5.0839519e-07 2.6702583e-06 3.1151584e-06 -4.2602312e-06 -0.0065276814 0 1298800 -0.0065276876 -0.0065276876 4.9596861e-07 2.6274946e-06 3.065592e-06 -4.2051808e-06 -0.0065276876 0 1298900 -0.0065276939 -0.0065276939 4.8390424e-07 2.5859072e-06 3.017387e-06 -4.1515815e-06 -0.0065276939 0 1299000 -0.0065277001 -0.0065277001 4.7219083e-07 2.5454558e-06 2.9704969e-06 -4.0993802e-06 -0.0065277001 0 1299100 -0.0065277062 -0.0065277062 4.6081748e-07 2.5061018e-06 2.924877e-06 -4.0485264e-06 -0.0065277062 0 1299200 -0.0065277123 -0.0065277123 4.4977359e-07 2.4678082e-06 2.8804843e-06 -3.9989717e-06 -0.0065277123 0 1299300 -0.0065277184 -0.0065277184 4.3904891e-07 2.4305391e-06 2.8372774e-06 -3.9506698e-06 -0.0065277184 0 1299400 -0.0065277244 -0.0065277244 4.2863346e-07 2.3942603e-06 2.7952164e-06 -3.9035764e-06 -0.0065277244 0 1299500 -0.0065277304 -0.0065277304 4.1851758e-07 2.3589386e-06 2.7542631e-06 -3.857649e-06 -0.0065277304 0 1299600 -0.0065277363 -0.0065277363 4.0869193e-07 2.3245422e-06 2.7143807e-06 -3.8128471e-06 -0.0065277363 0 1299700 -0.0065277422 -0.0065277422 3.9914743e-07 2.2910405e-06 2.6755335e-06 -3.7691317e-06 -0.0065277422 0 1299800 -0.006527748 -0.006527748 3.898753e-07 2.2584039e-06 2.6376876e-06 -3.7264656e-06 -0.006527748 0 1299900 -0.0065277538 -0.0065277538 3.8086703e-07 2.2266041e-06 2.60081e-06 -3.684813e-06 -0.0065277538 0 1300000 -0.0065277595 -0.0065277595 3.7211436e-07 2.1956137e-06 2.564869e-06 -3.6441396e-06 -0.0065277595 0 1300100 -0.0065277652 -0.0065277652 3.6360932e-07 2.1654064e-06 2.5298343e-06 -3.6044127e-06 -0.0065277652 0 1300200 -0.0065277709 -0.0065277709 3.5534417e-07 2.1359568e-06 2.4956764e-06 -3.5656007e-06 -0.0065277709 0 1300300 -0.0065277765 -0.0065277765 3.4731143e-07 2.1072405e-06 2.462367e-06 -3.5276733e-06 -0.0065277765 0 1300400 -0.0065277821 -0.0065277821 3.3950385e-07 2.079234e-06 2.4298791e-06 -3.4906015e-06 -0.0065277821 0 1300500 -0.0065277877 -0.0065277877 3.319144e-07 2.0519146e-06 2.3981862e-06 -3.4543576e-06 -0.0065277877 0 1300600 -0.0065277932 -0.0065277932 3.2453631e-07 2.0252604e-06 2.3672631e-06 -3.4189146e-06 -0.0065277932 0 1300700 -0.0065277987 -0.0065277987 3.1736301e-07 1.9992505e-06 2.3370855e-06 -3.384247e-06 -0.0065277987 0 1300800 -0.0065278042 -0.0065278042 3.1038813e-07 1.9738644e-06 2.3076299e-06 -3.35033e-06 -0.0065278042 0 1300900 -0.0065278096 -0.0065278096 3.0360551e-07 1.9490827e-06 2.2788737e-06 -3.3171398e-06 -0.0065278096 0 1301000 -0.0065278149 -0.0065278149 2.9700921e-07 1.9248865e-06 2.250795e-06 -3.2846538e-06 -0.0065278149 0 1301100 -0.0065278203 -0.0065278203 2.9059345e-07 1.9012576e-06 2.2233728e-06 -3.25285e-06 -0.0065278203 0 1301200 -0.0065278256 -0.0065278256 2.8435268e-07 1.8781784e-06 2.1965868e-06 -3.2217072e-06 -0.0065278256 0 1301300 -0.0065278309 -0.0065278309 2.7828149e-07 1.8556322e-06 2.1704175e-06 -3.1912052e-06 -0.0065278309 0 1301400 -0.0065278361 -0.0065278361 2.7237465e-07 1.8336024e-06 2.144846e-06 -3.1613244e-06 -0.0065278361 0 1301500 -0.0065278413 -0.0065278413 2.6662713e-07 1.8120735e-06 2.1198541e-06 -3.1320462e-06 -0.0065278413 0 1301600 -0.0065278465 -0.0065278465 2.6103404e-07 1.7910302e-06 2.0954242e-06 -3.1033523e-06 -0.0065278465 0 1301700 -0.0065278517 -0.0065278517 2.5559066e-07 1.770458e-06 2.0715394e-06 -3.0752254e-06 -0.0065278517 0 1301800 -0.0065278568 -0.0065278568 2.502924e-07 1.7503425e-06 2.0481834e-06 -3.0476487e-06 -0.0065278568 0 1301900 -0.0065278619 -0.0065278619 2.4513487e-07 1.7306703e-06 2.0253403e-06 -3.020606e-06 -0.0065278619 0 1302000 -0.0065278669 -0.0065278669 2.4011376e-07 1.7114282e-06 2.002995e-06 -2.9940819e-06 -0.0065278669 0 1302100 -0.0065278719 -0.0065278719 2.3522496e-07 1.6926033e-06 1.9811328e-06 -2.9680612e-06 -0.0065278719 0 1302200 -0.0065278769 -0.0065278769 2.3046445e-07 1.6741836e-06 1.9597393e-06 -2.9425296e-06 -0.0065278769 0 1302300 -0.0065278819 -0.0065278819 2.2582835e-07 1.656157e-06 1.938801e-06 -2.917473e-06 -0.0065278819 0 1302400 -0.0065278868 -0.0065278868 2.2131294e-07 1.6385122e-06 1.9183047e-06 -2.8928781e-06 -0.0065278868 0 1302500 -0.0065278918 -0.0065278918 2.1691457e-07 1.6212381e-06 1.8982374e-06 -2.8687318e-06 -0.0065278918 0 1302600 -0.0065278966 -0.0065278966 2.1262974e-07 1.6043241e-06 1.8785869e-06 -2.8450217e-06 -0.0065278966 0 1302700 -0.0065279015 -0.0065279015 2.0845506e-07 1.5877597e-06 1.8593412e-06 -2.8217357e-06 -0.0065279015 0 1302800 -0.0065279063 -0.0065279063 2.0438725e-07 1.5715351e-06 1.8404889e-06 -2.7988622e-06 -0.0065279063 0 1302900 -0.0065279111 -0.0065279111 2.0042314e-07 1.5556406e-06 1.8220186e-06 -2.7763898e-06 -0.0065279111 0 1303000 -0.0065279159 -0.0065279159 1.9655963e-07 1.5400669e-06 1.8039198e-06 -2.7543078e-06 -0.0065279159 0 1303033 -0.0065279175 -0.0065279175 1.9530625e-07 1.5349964e-06 1.7980269e-06 -2.7471046e-06 -0.0065279175 0 Loop time of 43.9713 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652714894389 -0.00652791740529 -0.00652791745279 Force two-norm initial, final = 3.99488e-05 6.89167e-06 Force max component initial, final = 3.75791e-05 1.37032e-06 Final line search alpha, max atom move = 1 1.37032e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.679 | 39.679 | 39.679 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0076 | 1.0076 | 1.0076 | 0.0 | 2.29 Output | 0.0032663 | 0.0032663 | 0.0032663 | 0.0 | 0.01 Modify | 0.068045 | 0.068045 | 0.068045 | 0.0 | 0.15 Other | | 3.213 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303033 -0.0065258653 -0.0065258653 0.0030566717 -0.0013590633 5.2329341e-05 0.010476749 -0.0065258653 0 1303100 -0.0065258765 -0.0065258765 2.2578537e-06 -2.539928e-05 2.9946898e-06 2.9178151e-05 -0.0065258765 0 1303200 -0.0065258861 -0.0065258861 1.8356897e-06 6.9745272e-06 7.524792e-06 -8.9922501e-06 -0.0065258861 0 1303300 -0.0065258955 -0.0065258955 1.7875966e-06 6.8285372e-06 7.2896276e-06 -8.7553749e-06 -0.0065258955 0 1303400 -0.0065259047 -0.0065259047 1.7405985e-06 6.6441204e-06 7.0926455e-06 -8.5149705e-06 -0.0065259047 0 1303500 -0.0065259136 -0.0065259136 1.6946335e-06 6.4662014e-06 6.902824e-06 -8.2851248e-06 -0.0065259136 0 1303600 -0.0065259223 -0.0065259223 1.6497086e-06 6.2946216e-06 6.7197785e-06 -8.0652743e-06 -0.0065259223 0 1303700 -0.0065259309 -0.0065259309 1.6058266e-06 6.1291278e-06 6.5432371e-06 -7.854885e-06 -0.0065259309 0 1303800 -0.0065259393 -0.0065259393 1.5629873e-06 5.9694777e-06 6.3729398e-06 -7.6534555e-06 -0.0065259393 0 1303900 -0.0065259474 -0.0065259474 1.5211874e-06 5.8154394e-06 6.2086379e-06 -7.4605152e-06 -0.0065259474 0 1304000 -0.0065259555 -0.0065259555 1.480421e-06 5.6667911e-06 6.0500936e-06 -7.2756218e-06 -0.0065259555 0 1304100 -0.0065259634 -0.0065259634 1.4406799e-06 5.5233202e-06 5.8970793e-06 -7.0983597e-06 -0.0065259634 0 1304200 -0.0065259711 -0.0065259711 1.4019542e-06 5.3848236e-06 5.7493773e-06 -6.9283383e-06 -0.0065259711 0 1304300 -0.0065259787 -0.0065259787 1.3642318e-06 5.2511065e-06 5.6067789e-06 -6.7651898e-06 -0.0065259787 0 1304400 -0.0065259861 -0.0065259861 1.3274996e-06 5.1219826e-06 5.4690846e-06 -6.6085685e-06 -0.0065259861 0 1304500 -0.0065259935 -0.0065259935 1.2917428e-06 4.9972733e-06 5.3361034e-06 -6.4581483e-06 -0.0065259935 0 1304600 -0.0065260007 -0.0065260007 1.2569457e-06 4.8768076e-06 5.2076521e-06 -6.3136226e-06 -0.0065260007 0 1304700 -0.0065260078 -0.0065260078 1.2230918e-06 4.7604219e-06 5.0835554e-06 -6.1747019e-06 -0.0065260078 0 1304800 -0.0065260148 -0.0065260148 1.1901636e-06 4.6479589e-06 4.9636455e-06 -6.0411137e-06 -0.0065260148 0 1304900 -0.0065260217 -0.0065260217 1.1581431e-06 4.5392685e-06 4.8477614e-06 -5.9126005e-06 -0.0065260217 0 1305000 -0.0065260285 -0.0065260285 1.1270119e-06 4.4342065e-06 4.735749e-06 -5.7889197e-06 -0.0065260285 0 1305100 -0.0065260352 -0.0065260352 1.0967511e-06 4.3326346e-06 4.6274604e-06 -5.6698419e-06 -0.0065260352 0 1305200 -0.0065260418 -0.0065260418 1.0673414e-06 4.2344204e-06 4.5227542e-06 -5.5551505e-06 -0.0065260418 0 1305300 -0.0065260483 -0.0065260483 1.0387635e-06 4.1394369e-06 4.4214945e-06 -5.444641e-06 -0.0065260483 0 1305400 -0.0065260548 -0.0065260548 1.0109979e-06 4.0475623e-06 4.3235511e-06 -5.3381197e-06 -0.0065260548 0 1305500 -0.0065260612 -0.0065260612 9.8402511e-07 3.9586798e-06 4.2287992e-06 -5.2354037e-06 -0.0065260612 0 1305600 -0.0065260675 -0.0065260675 9.5782559e-07 3.8726774e-06 4.137119e-06 -5.1363197e-06 -0.0065260675 0 1305700 -0.0065260737 -0.0065260737 9.3237989e-07 3.7894476e-06 4.0483959e-06 -5.0407038e-06 -0.0065260737 0 1305800 -0.0065260798 -0.0065260798 9.0766868e-07 3.7088872e-06 3.9625195e-06 -4.9484007e-06 -0.0065260798 0 1305900 -0.0065260859 -0.0065260859 8.836728e-07 3.6308974e-06 3.8793842e-06 -4.8592632e-06 -0.0065260859 0 1306000 -0.0065260919 -0.0065260919 8.603733e-07 3.5553831e-06 3.7988887e-06 -4.7731519e-06 -0.0065260919 0 1306100 -0.0065260979 -0.0065260979 8.3775142e-07 3.4822532e-06 3.7209355e-06 -4.6899345e-06 -0.0065260979 0 1306200 -0.0065261038 -0.0065261038 8.1578869e-07 3.4114203e-06 3.6454313e-06 -4.6094856e-06 -0.0065261038 0 1306300 -0.0065261096 -0.0065261096 7.9446693e-07 3.3428003e-06 3.5722865e-06 -4.531686e-06 -0.0065261096 0 1306400 -0.0065261154 -0.0065261154 7.7376823e-07 3.2763127e-06 3.5014148e-06 -4.4564227e-06 -0.0065261154 0 1306500 -0.0065261211 -0.0065261211 7.5367505e-07 3.2118799e-06 3.4327337e-06 -4.3835884e-06 -0.0065261211 0 1306600 -0.0065261268 -0.0065261268 7.3417014e-07 3.1494276e-06 3.3661637e-06 -4.3130809e-06 -0.0065261268 0 1306700 -0.0065261324 -0.0065261324 7.152366e-07 3.0888843e-06 3.3016288e-06 -4.2448033e-06 -0.0065261324 0 1306800 -0.006526138 -0.006526138 6.9685791e-07 3.0301815e-06 3.2390556e-06 -4.1786634e-06 -0.006526138 0 1306900 -0.0065261435 -0.0065261435 6.7901789e-07 2.9732533e-06 3.1783738e-06 -4.1145734e-06 -0.0065261435 0 1307000 -0.006526149 -0.006526149 6.6170073e-07 2.9180362e-06 3.1195158e-06 -4.0524499e-06 -0.006526149 0 1307100 -0.0065261544 -0.0065261544 6.44891e-07 2.8644695e-06 3.0624168e-06 -3.9922134e-06 -0.0065261544 0 1307200 -0.0065261598 -0.0065261598 6.2857362e-07 2.8124947e-06 3.0070143e-06 -3.9337881e-06 -0.0065261598 0 1307300 -0.0065261651 -0.0065261651 6.1273391e-07 2.7620554e-06 2.9532483e-06 -3.877102e-06 -0.0065261651 0 1307400 -0.0065261704 -0.0065261704 5.9735754e-07 2.7130978e-06 2.9010613e-06 -3.8220864e-06 -0.0065261704 0 1307500 -0.0065261757 -0.0065261757 5.8243058e-07 2.6655697e-06 2.8503977e-06 -3.7686757e-06 -0.0065261757 0 1307600 -0.0065261809 -0.0065261809 5.6793942e-07 2.6194214e-06 2.8012044e-06 -3.7168075e-06 -0.0065261809 0 1307700 -0.0065261861 -0.0065261861 5.5387087e-07 2.5746047e-06 2.7534301e-06 -3.6664222e-06 -0.0065261861 0 1307800 -0.0065261912 -0.0065261912 5.4021203e-07 2.5310734e-06 2.7070255e-06 -3.6174628e-06 -0.0065261912 0 1307900 -0.0065261964 -0.0065261964 5.2695043e-07 2.4887832e-06 2.6619433e-06 -3.5698752e-06 -0.0065261964 0 1308000 -0.0065262014 -0.0065262014 5.1407391e-07 2.4476912e-06 2.618138e-06 -3.5236075e-06 -0.0065262014 0 1308100 -0.0065262065 -0.0065262065 5.0157067e-07 2.4077565e-06 2.5755656e-06 -3.4786101e-06 -0.0065262065 0 1308200 -0.0065262114 -0.0065262114 4.8942923e-07 2.3689393e-06 2.534184e-06 -3.4348357e-06 -0.0065262114 0 1308300 -0.0065262164 -0.0065262164 4.7763845e-07 2.3312017e-06 2.4939527e-06 -3.3922391e-06 -0.0065262164 0 1308400 -0.0065262213 -0.0065262213 4.6618753e-07 2.294507e-06 2.4548326e-06 -3.350777e-06 -0.0065262213 0 1308500 -0.0065262262 -0.0065262262 4.5506599e-07 2.25882e-06 2.4167861e-06 -3.3104081e-06 -0.0065262262 0 1308600 -0.0065262311 -0.0065262311 4.4426364e-07 2.2241067e-06 2.3797771e-06 -3.2710928e-06 -0.0065262311 0 1308700 -0.0065262359 -0.0065262359 4.3377061e-07 2.1903345e-06 2.3437707e-06 -3.2327933e-06 -0.0065262359 0 1308800 -0.0065262407 -0.0065262407 4.2357735e-07 2.1574719e-06 2.3087334e-06 -3.1954732e-06 -0.0065262407 0 1308900 -0.0065262455 -0.0065262455 4.1367455e-07 2.1254886e-06 2.2746329e-06 -3.1590979e-06 -0.0065262455 0 1309000 -0.0065262503 -0.0065262503 4.0405322e-07 2.0943555e-06 2.2414383e-06 -3.1236342e-06 -0.0065262503 0 1309100 -0.006526255 -0.006526255 3.9470464e-07 2.0640446e-06 2.2091195e-06 -3.0890501e-06 -0.006526255 0 1309200 -0.0065262596 -0.0065262596 3.8562038e-07 2.0345287e-06 2.1776477e-06 -3.0553152e-06 -0.0065262596 0 1309300 -0.0065262643 -0.0065262643 3.7679223e-07 2.0057818e-06 2.1469951e-06 -3.0224002e-06 -0.0065262643 0 1309400 -0.0065262689 -0.0065262689 3.6821227e-07 1.9777787e-06 2.1171351e-06 -2.990277e-06 -0.0065262689 0 1309500 -0.0065262735 -0.0065262735 3.5987281e-07 1.9504954e-06 2.0880419e-06 -2.9589188e-06 -0.0065262735 0 1309600 -0.0065262781 -0.0065262781 3.5176642e-07 1.9239085e-06 2.0596905e-06 -2.9282998e-06 -0.0065262781 0 1309700 -0.0065262827 -0.0065262827 3.4388588e-07 1.8979956e-06 2.0320571e-06 -2.898395e-06 -0.0065262827 0 1309800 -0.0065262872 -0.0065262872 3.3622423e-07 1.8727349e-06 2.0051187e-06 -2.8691809e-06 -0.0065262872 0 1309900 -0.0065262917 -0.0065262917 3.2877471e-07 1.8481057e-06 1.9788529e-06 -2.8406345e-06 -0.0065262917 0 1310000 -0.0065262961 -0.0065262961 3.2153075e-07 1.8240878e-06 1.9532385e-06 -2.812734e-06 -0.0065262961 0 1310100 -0.0065263006 -0.0065263006 3.1448605e-07 1.8006618e-06 1.9282546e-06 -2.7854582e-06 -0.0065263006 0 1310200 -0.006526305 -0.006526305 3.0763447e-07 1.7778091e-06 1.9038814e-06 -2.7587871e-06 -0.006526305 0 1310300 -0.0065263094 -0.0065263094 3.0097008e-07 1.7555116e-06 1.8800997e-06 -2.732701e-06 -0.0065263094 0 1310400 -0.0065263138 -0.0065263138 2.9448712e-07 1.7337519e-06 1.8568909e-06 -2.7071814e-06 -0.0065263138 0 1310500 -0.0065263181 -0.0065263181 2.8818006e-07 1.7125132e-06 1.8342372e-06 -2.6822103e-06 -0.0065263181 0 1310600 -0.0065263224 -0.0065263224 2.8204348e-07 1.6917794e-06 1.8121214e-06 -2.6577704e-06 -0.0065263224 0 1310700 -0.0065263267 -0.0065263267 2.760722e-07 1.6715349e-06 1.7905268e-06 -2.633845e-06 -0.0065263267 0 1310800 -0.006526331 -0.006526331 2.7026119e-07 1.6517645e-06 1.7694374e-06 -2.6104183e-06 -0.006526331 0 1310900 -0.0065263353 -0.0065263353 2.6460554e-07 1.6324538e-06 1.7488376e-06 -2.5874748e-06 -0.0065263353 0 1311000 -0.0065263395 -0.0065263395 2.5910054e-07 1.6135887e-06 1.7287126e-06 -2.5649997e-06 -0.0065263395 0 1311100 -0.0065263437 -0.0065263437 2.5374164e-07 1.5951557e-06 1.709048e-06 -2.5429788e-06 -0.0065263437 0 1311200 -0.0065263479 -0.0065263479 2.4852439e-07 1.5771418e-06 1.6898297e-06 -2.5213983e-06 -0.0065263479 0 1311300 -0.0065263521 -0.0065263521 2.4344455e-07 1.5595342e-06 1.6710445e-06 -2.5002451e-06 -0.0065263521 0 1311400 -0.0065263562 -0.0065263562 2.3849795e-07 1.5423209e-06 1.6526792e-06 -2.4795063e-06 -0.0065263562 0 1311500 -0.0065263604 -0.0065263604 2.3368059e-07 1.52549e-06 1.6347215e-06 -2.4591697e-06 -0.0065263604 0 1311600 -0.0065263645 -0.0065263645 2.289886e-07 1.5090303e-06 1.6171591e-06 -2.4392236e-06 -0.0065263645 0 1311700 -0.0065263686 -0.0065263686 2.2441822e-07 1.4929307e-06 1.5999804e-06 -2.4196564e-06 -0.0065263686 0 1311800 -0.0065263726 -0.0065263726 2.1996582e-07 1.4771807e-06 1.5831741e-06 -2.4004573e-06 -0.0065263726 0 1311900 -0.0065263767 -0.0065263767 2.1562789e-07 1.4617699e-06 1.5667293e-06 -2.3816156e-06 -0.0065263767 0 1312000 -0.0065263807 -0.0065263807 2.1140103e-07 1.4466886e-06 1.5506355e-06 -2.3631211e-06 -0.0065263807 0 1312100 -0.0065263847 -0.0065263847 2.0728194e-07 1.4319271e-06 1.5348826e-06 -2.3449639e-06 -0.0065263847 0 1312200 -0.0065263887 -0.0065263887 2.0326744e-07 1.4174763e-06 1.5194605e-06 -2.3271345e-06 -0.0065263887 0 1312300 -0.0065263927 -0.0065263927 1.9935445e-07 1.4033272e-06 1.50436e-06 -2.3096238e-06 -0.0065263927 0 1312400 -0.0065263966 -0.0065263966 1.9553998e-07 1.3894712e-06 1.4895717e-06 -2.292423e-06 -0.0065263966 0 1312500 -0.0065264005 -0.0065264005 1.9182115e-07 1.3758999e-06 1.4750868e-06 -2.2755233e-06 -0.0065264005 0 1312600 -0.0065264044 -0.0065264044 1.8819514e-07 1.3626053e-06 1.4608967e-06 -2.2589166e-06 -0.0065264044 0 1312700 -0.0065264083 -0.0065264083 1.8465927e-07 1.3495797e-06 1.4469932e-06 -2.242595e-06 -0.0065264083 0 1312800 -0.0065264122 -0.0065264122 1.8121091e-07 1.3368153e-06 1.4333681e-06 -2.2265506e-06 -0.0065264122 0 1312900 -0.0065264161 -0.0065264161 1.7784751e-07 1.324305e-06 1.4200137e-06 -2.2107762e-06 -0.0065264161 0 1313000 -0.0065264199 -0.0065264199 1.7456664e-07 1.3120418e-06 1.4069225e-06 -2.1952643e-06 -0.0065264199 0 1313033 -0.0065264212 -0.0065264212 1.7350165e-07 1.3080479e-06 1.4026589e-06 -2.1902019e-06 -0.0065264212 0 Loop time of 43.9567 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652586528296 -0.00652642114282 -0.00652642118109 Force two-norm initial, final = 2.97505e-05 6.1856e-06 Force max component initial, final = 2.77711e-05 1.19328e-06 Final line search alpha, max atom move = 1 1.19328e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.851 | 39.851 | 39.851 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0355 | 1.0355 | 1.0355 | 0.0 | 2.36 Output | 0.0033765 | 0.0033765 | 0.0033765 | 0.0 | 0.01 Modify | 0.051658 | 0.051658 | 0.051658 | 0.0 | 0.12 Other | | 3.015 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313033 -0.0065250669 -0.0065250669 0.0020404804 -0.00090228207 5.9131951e-05 0.0069645912 -0.0065250669 0 1313100 -0.0065250732 -0.0065250732 1.6560333e-06 -1.6756116e-05 2.1233003e-06 1.9600916e-05 -0.0065250732 0 1313200 -0.0065250793 -0.0065250793 1.3747715e-06 4.9355295e-06 5.0437799e-06 -5.8549949e-06 -0.0065250793 0 1313300 -0.0065250854 -0.0065250854 1.3378439e-06 4.8409146e-06 4.8963123e-06 -5.7236951e-06 -0.0065250854 0 1313400 -0.0065250913 -0.0065250913 1.3019305e-06 4.7200727e-06 4.7740138e-06 -5.5882949e-06 -0.0065250913 0 1313500 -0.0065250972 -0.0065250972 1.2669716e-06 4.6032801e-06 4.6559502e-06 -5.4583155e-06 -0.0065250972 0 1313600 -0.0065251029 -0.0065251029 1.2329511e-06 4.4904516e-06 4.5418947e-06 -5.3334929e-06 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1.1868732e-06 1.2022869e-06 -1.861785e-06 -0.00652544 0 1322000 -0.0065254432 -0.0065254432 1.7257233e-07 1.1758462e-06 1.1911355e-06 -1.8492648e-06 -0.0065254432 0 1322100 -0.0065254464 -0.0065254464 1.6943167e-07 1.1650432e-06 1.1802106e-06 -1.8369588e-06 -0.0065254464 0 1322200 -0.0065254496 -0.0065254496 1.6636745e-07 1.1544578e-06 1.1695056e-06 -1.8248611e-06 -0.0065254496 0 1322300 -0.0065254527 -0.0065254527 1.6337751e-07 1.1440841e-06 1.1590146e-06 -1.8129662e-06 -0.0065254527 0 1322400 -0.0065254559 -0.0065254559 1.6045969e-07 1.1339161e-06 1.1487315e-06 -1.8012685e-06 -0.0065254559 0 1322500 -0.0065254591 -0.0065254591 1.5761196e-07 1.1239481e-06 1.1386506e-06 -1.7897629e-06 -0.0065254591 0 1322600 -0.0065254622 -0.0065254622 1.5483231e-07 1.1141746e-06 1.1287664e-06 -1.7784441e-06 -0.0065254622 0 1322700 -0.0065254653 -0.0065254653 1.5211881e-07 1.1045904e-06 1.1190734e-06 -1.7673074e-06 -0.0065254653 0 1322800 -0.0065254684 -0.0065254684 1.4946962e-07 1.0951903e-06 1.1095665e-06 -1.7563479e-06 -0.0065254684 0 1322900 -0.0065254715 -0.0065254715 1.4688288e-07 1.0859692e-06 1.1002406e-06 -1.7455611e-06 -0.0065254715 0 1323000 -0.0065254746 -0.0065254746 1.4435688e-07 1.0769223e-06 1.0910908e-06 -1.7349425e-06 -0.0065254746 0 1323033 -0.0065254756 -0.0065254756 1.4353633e-07 1.0739743e-06 1.0881093e-06 -1.7314745e-06 -0.0065254756 0 Loop time of 43.9124 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652506694035 -0.00652547561291 -0.00652547564372 Force two-norm initial, final = 2.02568e-05 5.55069e-06 Force max component initial, final = 1.84657e-05 1.03141e-06 Final line search alpha, max atom move = 1 1.03141e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.545 | 39.545 | 39.545 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0848 | 1.0848 | 1.0848 | 0.0 | 2.47 Output | 0.0033827 | 0.0033827 | 0.0033827 | 0.0 | 0.01 Modify | 0.047419 | 0.047419 | 0.047419 | 0.0 | 0.11 Other | | 3.232 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323033 -0.0065246656 -0.0065246656 0.001227504 -0.00016905146 0.00015734187 0.0036942216 -0.0065246656 0 1323100 -0.0065246687 -0.0065246687 9.8613229e-07 -6.4255063e-06 -4.9489746e-08 9.4333929e-06 -0.0065246687 0 1323200 -0.0065246726 -0.0065246726 8.3024783e-07 2.9688981e-06 2.9430077e-06 -3.4211624e-06 -0.0065246726 0 1323300 -0.0065246765 -0.0065246765 8.0809971e-07 2.9144131e-06 2.8718581e-06 -3.3619721e-06 -0.0065246765 0 1323400 -0.0065246803 -0.0065246803 7.8661526e-07 2.8507984e-06 2.8091337e-06 -3.3000863e-06 -0.0065246803 0 1323500 -0.006524684 -0.006524684 7.6575682e-07 2.7891991e-06 2.7484422e-06 -3.2403708e-06 -0.006524684 0 1323600 -0.0065246878 -0.0065246878 7.4550738e-07 2.7295664e-06 2.6896881e-06 -3.1827324e-06 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8.7473246e-07 -1.3996612e-06 -0.006524936 0 1332000 -0.0065249386 -0.0065249386 1.1889256e-07 8.8077637e-07 8.6799962e-07 -1.3920983e-06 -0.0065249386 0 1332100 -0.0065249411 -0.0065249411 1.169378e-07 8.7407019e-07 8.6139202e-07 -1.3846488e-06 -0.0065249411 0 1332200 -0.0065249436 -0.0065249436 1.1502808e-07 8.6748771e-07 8.5490633e-07 -1.3773098e-06 -0.0065249436 0 1332300 -0.0065249461 -0.0065249461 1.1316216e-07 8.6102566e-07 8.485393e-07 -1.3700785e-06 -0.0065249461 0 1332400 -0.0065249486 -0.0065249486 1.1133882e-07 8.5468082e-07 8.4228779e-07 -1.3629521e-06 -0.0065249486 0 1332500 -0.0065249511 -0.0065249511 1.0955688e-07 8.484501e-07 8.3614873e-07 -1.3559282e-06 -0.0065249511 0 1332600 -0.0065249536 -0.0065249536 1.0781523e-07 8.4233053e-07 8.301192e-07 -1.349004e-06 -0.0065249536 0 1332700 -0.006524956 -0.006524956 1.0611274e-07 8.3631917e-07 8.2419632e-07 -1.3421773e-06 -0.006524956 0 1332800 -0.0065249585 -0.0065249585 1.0444835e-07 8.3041324e-07 8.1837732e-07 -1.3354455e-06 -0.0065249585 0 1332900 -0.006524961 -0.006524961 1.0282103e-07 8.2460999e-07 8.1265951e-07 -1.3288064e-06 -0.006524961 0 1333000 -0.0065249634 -0.0065249634 1.0122977e-07 8.1890678e-07 8.0704028e-07 -1.3222578e-06 -0.0065249634 0 1333033 -0.0065249642 -0.0065249642 1.0071241e-07 8.1704626e-07 8.0520715e-07 -1.3201162e-06 -0.0065249642 0 Loop time of 43.8502 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652466556117 -0.00652496418215 -0.00652496420657 Force two-norm initial, final = 1.16553e-05 4.94155e-06 Force max component initial, final = 9.79632e-06 8.77128e-07 Final line search alpha, max atom move = 1 8.77128e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.477 | 39.477 | 39.477 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82316 | 0.82316 | 0.82316 | 0.0 | 1.88 Output | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 0.01 Modify | 0.067869 | 0.067869 | 0.067869 | 0.0 | 0.15 Other | | 3.479 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333033 -0.006524887 -0.006524887 0.00011807337 -5.9167439e-05 2.069146e-05 0.00039269608 -0.006524887 0 1333100 -0.0065248886 -0.0065248886 1.9371916e-07 -4.6492578e-07 1.0673638e-06 -2.1280508e-08 -0.0065248886 0 1333200 -0.0065248911 -0.0065248911 1.7650578e-07 1.0040314e-06 9.8997743e-07 -1.4644915e-06 -0.0065248911 0 1333300 -0.0065248936 -0.0065248936 1.7274221e-07 9.9534289e-07 9.7723654e-07 -1.4543528e-06 -0.0065248936 0 1333400 -0.006524896 -0.006524896 1.6908613e-07 9.8453002e-07 9.6660555e-07 -1.4438772e-06 -0.006524896 0 1333500 -0.0065248985 -0.0065248985 1.6553199e-07 9.7397859e-07 9.5624288e-07 -1.4336255e-06 -0.0065248985 0 1333600 -0.0065249009 -0.0065249009 1.6207661e-07 9.6368605e-07 9.4613457e-07 -1.4235908e-06 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-0.0065250997 -0.0065250997 3.9797245e-08 5.3473988e-07 5.2495602e-07 -9.4030416e-07 -0.0065250997 0 1343000 -0.0065251016 -0.0065251016 3.9384108e-08 5.3262551e-07 5.2288059e-07 -9.3735378e-07 -0.0065251016 0 1343033 -0.0065251022 -0.0065251022 3.9249325e-08 5.3193261e-07 5.2220044e-07 -9.3638507e-07 -0.0065251022 0 Loop time of 43.6232 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652488698018 -0.00652510217776 -0.00652510219653 Force two-norm initial, final = 5.09542e-06 4.3329e-06 Force max component initial, final = 1.04145e-06 7.47383e-07 Final line search alpha, max atom move = 1 7.47383e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.303 | 39.303 | 39.303 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9 | 0.9 | 0.9 | 0.0 | 2.06 Output | 0.023788 | 0.023788 | 0.023788 | 0.0 | 0.05 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.25 Other | | 3.288 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343033 -0.00652561 -0.00652561 -0.00078139405 0.00031183924 -5.2410009e-06 -0.0026507804 -0.00652561 0 1343100 -0.0065256115 -0.0065256115 -6.1961845e-07 7.174992e-06 9.3279398e-07 -9.9666413e-06 -0.0065256115 0 1343200 -0.0065256134 -0.0065256134 -5.1600695e-07 -7.3161574e-07 -7.503665e-07 -6.6038618e-08 -0.0065256134 0 1343300 -0.0065256153 -0.0065256153 -5.0022131e-07 -7.0928333e-07 -7.1074025e-07 -8.0640364e-08 -0.0065256153 0 1343400 -0.0065256171 -0.0065256171 -4.8498533e-07 -6.7750666e-07 -6.788286e-07 -9.8620722e-08 -0.0065256171 0 1343500 -0.006525619 -0.006525619 -4.7026465e-07 -6.4674104e-07 -6.4797803e-07 -1.160749e-07 -0.006525619 0 1343600 -0.0065256208 -0.0065256208 -4.5603996e-07 -6.1697613e-07 -6.1813111e-07 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-5.8080983e-07 -0.0065257368 0 1350900 -0.0065257382 -0.0065257382 -6.1645274e-08 1.9789194e-07 1.9891008e-07 -5.8173784e-07 -0.0065257382 0 1351000 -0.0065257397 -0.0065257397 -6.0140374e-08 2.0058127e-07 2.0160557e-07 -5.8260797e-07 -0.0065257397 0 1351100 -0.0065257411 -0.0065257411 -5.8675375e-08 2.0318285e-07 2.0421306e-07 -5.8342204e-07 -0.0065257411 0 1351200 -0.0065257426 -0.0065257426 -5.724908e-08 2.0569934e-07 2.0673523e-07 -5.841818e-07 -0.0065257426 0 1351300 -0.0065257441 -0.0065257441 -5.5860345e-08 2.0813328e-07 2.0917462e-07 -5.8488894e-07 -0.0065257441 0 1351400 -0.0065257455 -0.0065257455 -5.4508056e-08 2.1048718e-07 2.1153375e-07 -5.855451e-07 -0.0065257455 0 1351500 -0.006525747 -0.006525747 -5.3191143e-08 2.1276344e-07 2.1381502e-07 -5.861519e-07 -0.006525747 0 1351600 -0.0065257484 -0.0065257484 -5.1908563e-08 2.1496439e-07 2.1602079e-07 -5.8671087e-07 -0.0065257484 0 1351700 -0.0065257498 -0.0065257498 -5.0659315e-08 2.1709227e-07 2.1815328e-07 -5.8722349e-07 -0.0065257498 0 1351800 -0.0065257513 -0.0065257513 -4.944242e-08 2.1914928e-07 2.202147e-07 -5.8769124e-07 -0.0065257513 0 1351900 -0.0065257527 -0.0065257527 -4.8256919e-08 2.2113754e-07 2.2220719e-07 -5.8811549e-07 -0.0065257527 0 1352000 -0.0065257541 -0.0065257541 -4.7101917e-08 2.2305909e-07 2.2413279e-07 -5.8849763e-07 -0.0065257541 0 1352100 -0.0065257556 -0.0065257556 -4.597652e-08 2.2491593e-07 2.2599349e-07 -5.8883898e-07 -0.0065257556 0 1352200 -0.006525757 -0.006525757 -4.487987e-08 2.2670997e-07 2.2779122e-07 -5.891408e-07 -0.006525757 0 1352300 -0.0065257584 -0.0065257584 -4.3811146e-08 2.2844306e-07 2.2952785e-07 -5.8940435e-07 -0.0065257584 0 1352400 -0.0065257598 -0.0065257598 -4.2769529e-08 2.3011704e-07 2.3120519e-07 -5.8963082e-07 -0.0065257598 0 1352500 -0.0065257613 -0.0065257613 -4.1754252e-08 2.3173363e-07 2.3282499e-07 -5.8982138e-07 -0.0065257613 0 1352600 -0.0065257627 -0.0065257627 -4.076455e-08 2.3329455e-07 2.3438896e-07 -5.8997716e-07 -0.0065257627 0 1352700 -0.0065257641 -0.0065257641 -3.9799703e-08 2.3480141e-07 2.3589873e-07 -5.9009924e-07 -0.0065257641 0 1352800 -0.0065257655 -0.0065257655 -3.8858997e-08 2.3625581e-07 2.3735591e-07 -5.9018871e-07 -0.0065257655 0 1352900 -0.0065257669 -0.0065257669 -3.7941743e-08 2.3765931e-07 2.3876203e-07 -5.9024657e-07 -0.0065257669 0 1353000 -0.0065257683 -0.0065257683 -3.7047281e-08 2.3901338e-07 2.401186e-07 -5.9027383e-07 -0.0065257683 0 1353033 -0.0065257688 -0.0065257688 -3.6757001e-08 2.3944964e-07 2.4055564e-07 -5.9027628e-07 -0.0065257688 0 Loop time of 43.6652 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652560996865 -0.00652576875758 -0.00652576877159 Force two-norm initial, final = 8.3135e-06 3.74313e-06 Force max component initial, final = 7.03013e-06 6.43806e-07 Final line search alpha, max atom move = 1 6.43806e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.552 | 39.552 | 39.552 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88396 | 0.88396 | 0.88396 | 0.0 | 2.02 Output | 0.023768 | 0.023768 | 0.023768 | 0.0 | 0.05 Modify | 0.06785 | 0.06785 | 0.06785 | 0.0 | 0.16 Other | | 3.138 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353033 -0.0065269402 -0.0065269402 -0.0017999778 0.00035780361 -0.00014152938 -0.0056162077 -0.0065269402 0 1353100 -0.0065269428 -0.0065269428 -1.4897309e-06 1.2611683e-05 2.4881043e-06 -1.956898e-05 -0.0065269428 0 1353200 -0.0065269449 -0.0065269449 -1.2635622e-06 -2.2645905e-06 -2.3947283e-06 8.6863227e-07 -0.0065269449 0 1353300 -0.0065269469 -0.0065269469 -1.2268869e-06 -2.2147282e-06 -2.3139691e-06 8.4803661e-07 -0.0065269469 0 1353400 -0.0065269488 -0.0065269488 -1.1914967e-06 -2.1489768e-06 -2.2451402e-06 8.1962693e-07 -0.0065269488 0 1353500 -0.0065269507 -0.0065269507 -1.1573136e-06 -2.0851521e-06 -2.1784022e-06 7.916133e-07 -0.0065269507 0 1353600 -0.0065269526 -0.0065269526 -1.1242902e-06 -2.0232321e-06 -2.1136546e-06 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0 1362700 -0.0065270659 -0.0065270659 -1.378821e-07 -6.9521259e-08 -7.0530297e-08 -2.7359474e-07 -0.0065270659 0 1362800 -0.0065270669 -0.0065270669 -1.3541037e-07 -6.461742e-08 -6.5406682e-08 -2.7620702e-07 -0.0065270669 0 1362900 -0.0065270679 -0.0065270679 -1.329949e-07 -5.9832009e-08 -6.0406965e-08 -2.7874572e-07 -0.0065270679 0 1363000 -0.006527069 -0.006527069 -1.3063416e-07 -5.5161864e-08 -5.552781e-08 -2.8121282e-07 -0.006527069 0 1363033 -0.0065270693 -0.0065270693 -1.2986689e-07 -5.364549e-08 -5.3943602e-08 -2.8201157e-07 -0.0065270693 0 Loop time of 43.6084 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652694016204 -0.00652706929201 -0.00652706930224 Force two-norm initial, final = 1.56184e-05 3.1989e-06 Force max component initial, final = 1.48938e-05 5.48365e-07 Final line search alpha, max atom move = 1 5.48365e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.665 | 39.665 | 39.665 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86273 | 0.86273 | 0.86273 | 0.0 | 1.98 Output | 0.0033216 | 0.0033216 | 0.0033216 | 0.0 | 0.01 Modify | 0.031126 | 0.031126 | 0.031126 | 0.0 | 0.07 Other | | 3.046 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363033 -0.0065286368 -0.0065286368 -0.0024193629 0.00097937616 -2.8376086e-05 -0.0082090888 -0.0065286368 0 1363100 -0.0065286416 -0.0065286416 -2.2961609e-06 2.1919819e-05 1.2226083e-06 -3.003091e-05 -0.0065286416 0 1363200 -0.0065286444 -0.0065286444 -1.9794096e-06 -3.3882312e-06 -3.8560267e-06 1.3060292e-06 -0.0065286444 0 1363300 -0.0065286471 -0.0065286471 -1.9233693e-06 -3.3328649e-06 -3.7335213e-06 1.2962784e-06 -0.0065286471 0 1363400 -0.0065286497 -0.0065286497 -1.8693066e-06 -3.245576e-06 -3.6355956e-06 1.2732519e-06 -0.0065286497 0 1363500 -0.0065286522 -0.0065286522 -1.8171005e-06 -3.1606718e-06 -3.5404943e-06 1.2498644e-06 -0.0065286522 0 1363600 -0.0065286547 -0.0065286547 -1.7666759e-06 -3.0781591e-06 -3.4480622e-06 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-1.0906454e-08 -0.0065287591 0 1372700 -0.0065287599 -0.0065287599 -2.4555412e-07 -3.4192041e-07 -3.7937948e-07 -1.5362459e-08 -0.0065287599 0 1372800 -0.0065287607 -0.0065287607 -2.4154795e-07 -3.342001e-07 -3.7072612e-07 -1.9717634e-08 -0.0065287607 0 1372900 -0.0065287614 -0.0065287614 -2.376291e-07 -3.2664955e-07 -3.6226333e-07 -2.3974412e-08 -0.0065287614 0 1373000 -0.0065287622 -0.0065287622 -2.3379525e-07 -3.1926439e-07 -3.5398623e-07 -2.8135132e-08 -0.0065287622 0 1373033 -0.0065287625 -0.0065287625 -2.3254836e-07 -3.1686286e-07 -3.5129471e-07 -2.948749e-08 -0.0065287625 0 Loop time of 43.6642 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652863679625 -0.00652876244852 -0.00652876245617 Force two-norm initial, final = 2.25839e-05 2.76533e-06 Force max component initial, final = 2.17668e-05 4.76796e-07 Final line search alpha, max atom move = 1 4.76796e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0106 | 1.0106 | 1.0106 | 0.0 | 2.31 Output | 0.023737 | 0.023737 | 0.023737 | 0.0 | 0.05 Modify | 0.04744 | 0.04744 | 0.04744 | 0.0 | 0.11 Other | | 3.28 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373033 -0.0065308159 -0.0065308159 -0.0031616947 0.0012433787 -1.7429096e-05 -0.010711034 -0.0065308159 0 1373100 -0.0065308237 -0.0065308237 -3.1145519e-06 2.8783059e-05 1.8982891e-06 -4.0025004e-05 -0.0065308237 0 1373200 -0.0065308279 -0.0065308279 -2.7070458e-06 -4.1899172e-06 -5.2695439e-06 1.3383237e-06 -0.0065308279 0 1373300 -0.0065308319 -0.0065308319 -2.6318132e-06 -4.1319823e-06 -5.1152692e-06 1.3518118e-06 -0.0065308319 0 1373400 -0.0065308358 -0.0065308358 -2.5592482e-06 -4.0321771e-06 -4.9918468e-06 1.3462793e-06 -0.0065308358 0 1373500 -0.0065308395 -0.0065308395 -2.4891881e-06 -3.9349493e-06 -4.8717922e-06 1.3391772e-06 -0.0065308395 0 1373600 -0.0065308431 -0.0065308431 -2.4215294e-06 -3.840326e-06 -4.7549199e-06 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-0.0065309506 0 1380900 -0.0065309513 -0.0065309513 -4.917063e-07 -7.9703144e-07 -9.8266397e-07 3.0457653e-07 -0.0065309513 0 1381000 -0.0065309521 -0.0065309521 -4.8332275e-07 -7.8229926e-07 -9.64379e-07 2.9671002e-07 -0.0065309521 0 1381100 -0.0065309528 -0.0065309528 -4.7513179e-07 -7.678958e-07 -9.465026e-07 2.8900305e-07 -0.0065309528 0 1381200 -0.0065309535 -0.0065309535 -4.671281e-07 -7.5381257e-07 -9.2902425e-07 2.8145252e-07 -0.0065309535 0 1381300 -0.0065309543 -0.0065309543 -4.5930657e-07 -7.4004133e-07 -9.119337e-07 2.7405532e-07 -0.0065309543 0 1381400 -0.006530955 -0.006530955 -4.5166222e-07 -7.2657408e-07 -8.9522101e-07 2.6680844e-07 -0.006530955 0 1381500 -0.0065309557 -0.0065309557 -4.4419023e-07 -7.1340304e-07 -8.7887652e-07 2.5970886e-07 -0.0065309557 0 1381600 -0.0065309564 -0.0065309564 -4.3688593e-07 -7.0052059e-07 -8.6289077e-07 2.5275358e-07 -0.0065309564 0 1381700 -0.0065309571 -0.0065309571 -4.2974479e-07 -6.8791942e-07 -8.4725464e-07 2.459397e-07 -0.0065309571 0 1381800 -0.0065309578 -0.0065309578 -4.2276241e-07 -6.7559233e-07 -8.3195923e-07 2.3926432e-07 -0.0065309578 0 1381900 -0.0065309585 -0.0065309585 -4.1593455e-07 -6.6353237e-07 -8.1699587e-07 2.3272459e-07 -0.0065309585 0 1382000 -0.0065309592 -0.0065309592 -4.0925708e-07 -6.5173277e-07 -8.0235616e-07 2.263177e-07 -0.0065309592 0 1382100 -0.0065309599 -0.0065309599 -4.0272599e-07 -6.4018696e-07 -7.880319e-07 2.2004088e-07 -0.0065309599 0 1382200 -0.0065309605 -0.0065309605 -3.9633741e-07 -6.2888851e-07 -7.7401514e-07 2.1389143e-07 -0.0065309605 0 1382300 -0.0065309612 -0.0065309612 -3.9008755e-07 -6.1783119e-07 -7.6029812e-07 2.0786665e-07 -0.0065309612 0 1382400 -0.0065309619 -0.0065309619 -3.8397279e-07 -6.0700896e-07 -7.4687334e-07 2.0196393e-07 -0.0065309619 0 1382500 -0.0065309625 -0.0065309625 -3.7798958e-07 -5.9641593e-07 -7.3373345e-07 1.9618066e-07 -0.0065309625 0 1382600 -0.0065309632 -0.0065309632 -3.7213447e-07 -5.8604637e-07 -7.2087134e-07 1.9051431e-07 -0.0065309632 0 1382700 -0.0065309639 -0.0065309639 -3.6640412e-07 -5.758947e-07 -7.0828007e-07 1.849624e-07 -0.0065309639 0 1382800 -0.0065309645 -0.0065309645 -3.6079532e-07 -5.659555e-07 -6.9595291e-07 1.7952246e-07 -0.0065309645 0 1382900 -0.0065309652 -0.0065309652 -3.5530491e-07 -5.562235e-07 -6.8388332e-07 1.741921e-07 -0.0065309652 0 1383000 -0.0065309658 -0.0065309658 -3.4992984e-07 -5.4669357e-07 -6.7206488e-07 1.6896893e-07 -0.0065309658 0 1383033 -0.006530966 -0.006530966 -3.4818087e-07 -5.4359219e-07 -6.6821886e-07 1.6726844e-07 -0.006530966 0 Loop time of 43.6392 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653081592411 -0.00653096601027 -0.00653096601667 Force two-norm initial, final = 2.93514e-05 2.52886e-06 Force max component initial, final = 2.8395e-05 4.0688e-07 Final line search alpha, max atom move = 1 4.0688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.426 | 39.426 | 39.426 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0769 | 1.0769 | 1.0769 | 0.0 | 2.47 Output | 0.0033107 | 0.0033107 | 0.0033107 | 0.0 | 0.01 Modify | 0.067655 | 0.067655 | 0.067655 | 0.0 | 0.16 Other | | 3.066 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383033 -0.0065334832 -0.0065334832 -0.0038551936 0.0014350839 1.0904024e-05 -0.013011569 -0.0065334832 0 1383100 -0.0065334946 -0.0065334946 -3.8918417e-06 3.5055891e-05 3.0957284e-06 -4.9827145e-05 -0.0065334946 0 1383200 -0.0065335007 -0.0065335007 -3.405488e-06 -4.5865671e-06 -6.6186643e-06 9.8876724e-07 -0.0065335007 0 1383300 -0.0065335066 -0.0065335066 -3.3124718e-06 -4.5339873e-06 -6.4385843e-06 1.0351562e-06 -0.0065335066 0 1383400 -0.0065335123 -0.0065335123 -3.2227597e-06 -4.4312322e-06 -6.293592e-06 1.0565452e-06 -0.0065335123 0 1383500 -0.0065335177 -0.0065335177 -3.1361511e-06 -4.3310001e-06 -6.1523405e-06 1.0748873e-06 -0.0065335177 0 1383600 -0.0065335229 -0.0065335229 -3.0525164e-06 -4.2333393e-06 -6.0146251e-06 1.0904151e-06 -0.0065335229 0 1383700 -0.0065335279 -0.0065335279 -2.9717325e-06 -4.1381798e-06 -5.8803543e-06 1.1033366e-06 -0.0065335279 0 1383800 -0.0065335327 -0.0065335327 -2.8936821e-06 -4.0454532e-06 -5.7494391e-06 1.113846e-06 -0.0065335327 0 1383900 -0.0065335373 -0.0065335373 -2.8182535e-06 -3.9550931e-06 -5.6217926e-06 1.1221251e-06 -0.0065335373 0 1384000 -0.0065335418 -0.0065335418 -2.7453406e-06 -3.8670352e-06 -5.4973307e-06 1.128344e-06 -0.0065335418 0 1384100 -0.0065335461 -0.0065335461 -2.6748422e-06 -3.781217e-06 -5.375971e-06 1.1326614e-06 -0.0065335461 0 1384200 -0.0065335502 -0.0065335502 -2.6066617e-06 -3.6975777e-06 -5.2576333e-06 1.1352259e-06 -0.0065335502 0 1384300 -0.0065335541 -0.0065335541 -2.5407074e-06 -3.6160584e-06 -5.1422398e-06 1.1361761e-06 -0.0065335541 0 1384400 -0.006533558 -0.006533558 -2.4768915e-06 -3.5366018e-06 -5.0297144e-06 1.1356417e-06 -0.006533558 0 1384500 -0.0065335616 -0.0065335616 -2.4151305e-06 -3.4591523e-06 -4.9199829e-06 1.1337436e-06 -0.0065335616 0 1384600 -0.0065335652 -0.0065335652 -2.3553447e-06 -3.3836559e-06 -4.8129733e-06 1.130595e-06 -0.0065335652 0 1384700 -0.0065335686 -0.0065335686 -2.297458e-06 -3.31006e-06 -4.7086153e-06 1.1263012e-06 -0.0065335686 0 1384800 -0.0065335719 -0.0065335719 -2.2413977e-06 -3.2383136e-06 -4.6068404e-06 1.1209608e-06 -0.0065335719 0 1384900 -0.0065335751 -0.0065335751 -2.1870945e-06 -3.1683671e-06 -4.5075817e-06 1.1146654e-06 -0.0065335751 0 1385000 -0.0065335782 -0.0065335782 -2.134482e-06 -3.1001723e-06 -4.4107744e-06 1.1075008e-06 -0.0065335782 0 1385100 -0.0065335812 -0.0065335812 -2.0834969e-06 -3.0336824e-06 -4.3163551e-06 1.0995467e-06 -0.0065335812 0 1385200 -0.0065335841 -0.0065335841 -2.0340787e-06 -2.9688517e-06 -4.2242621e-06 1.0908776e-06 -0.0065335841 0 1385300 -0.0065335869 -0.0065335869 -1.9861695e-06 -2.9056361e-06 -4.1344352e-06 1.0815626e-06 -0.0065335869 0 1385400 -0.0065335896 -0.0065335896 -1.9397139e-06 -2.8439924e-06 -4.0468158e-06 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-0.0065336828 0 1392700 -0.0065336835 -0.0065336835 -4.9572459e-07 -7.4729185e-07 -1.0567064e-06 3.1682444e-07 -0.0065336835 0 1392800 -0.0065336842 -0.0065336842 -4.8853308e-07 -7.3600989e-07 -1.0406154e-06 3.1102609e-07 -0.0065336842 0 1392900 -0.0065336849 -0.0065336849 -4.814892e-07 -7.2495383e-07 -1.0248477e-06 3.0533395e-07 -0.0065336849 0 1393000 -0.0065336856 -0.0065336856 -4.7458921e-07 -7.1411823e-07 -1.0093955e-06 2.9974608e-07 -0.0065336856 0 1393033 -0.0065336858 -0.0065336858 -4.7234317e-07 -7.1058997e-07 -1.0043642e-06 2.9792464e-07 -0.0065336858 0 Loop time of 43.6425 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653348316261 -0.00653368577451 -0.00653368578115 Force two-norm initial, final = 3.56158e-05 2.57777e-06 Force max component initial, final = 3.44843e-05 4.04103e-07 Final line search alpha, max atom move = 1 4.04103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.131 | 39.131 | 39.131 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89555 | 0.89555 | 0.89555 | 0.0 | 2.05 Output | 0.0032668 | 0.0032668 | 0.0032668 | 0.0 | 0.01 Modify | 0.031157 | 0.031157 | 0.031157 | 0.0 | 0.07 Other | | 3.582 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393033 -0.0065366418 -0.0065366418 -0.0044914435 0.0015404756 6.5306551e-05 -0.015080113 -0.0065366418 0 1393100 -0.0065366574 -0.0065366574 -4.5937056e-06 4.0491891e-05 4.9694872e-06 -5.9242495e-05 -0.0065366574 0 1393200 -0.0065366659 -0.0065366659 -4.042666e-06 -4.5364657e-06 -7.896688e-06 3.0515554e-07 -0.0065366659 0 1393300 -0.0065366742 -0.0065366742 -3.9340336e-06 -4.4958719e-06 -7.6970225e-06 3.9079365e-07 -0.0065366742 0 1393400 -0.0065366821 -0.0065366821 -3.8292604e-06 -4.3991354e-06 -7.5341166e-06 4.4547058e-07 -0.0065366821 0 1393500 -0.0065366897 -0.0065366897 -3.7281141e-06 -4.3046814e-06 -7.3751795e-06 4.9551865e-07 -0.0065366897 0 1393600 -0.006536697 -0.006536697 -3.6304424e-06 -4.2125764e-06 -7.2199991e-06 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-0.0065369207 0 1402700 -0.0065369216 -0.0065369216 -6.2771402e-07 -8.3204914e-07 -1.4223295e-06 3.712366e-07 -0.0065369216 0 1402800 -0.0065369225 -0.0065369225 -6.1904688e-07 -8.2053309e-07 -1.4024329e-06 3.6582531e-07 -0.0065369225 0 1402900 -0.0065369234 -0.0065369234 -6.105532e-07 -8.0923972e-07 -1.3829229e-06 3.6050298e-07 -0.0065369234 0 1403000 -0.0065369242 -0.0065369242 -6.0222867e-07 -7.9816388e-07 -1.3637905e-06 3.5526841e-07 -0.0065369242 0 1403033 -0.0065369245 -0.0065369245 -5.9951797e-07 -7.9455572e-07 -1.3575582e-06 3.5356007e-07 -0.0065369245 0 Loop time of 43.7997 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653664180072 -0.00653692449107 -0.0065369244996 Force two-norm initial, final = 4.1268e-05 2.92038e-06 Force max component initial, final = 3.99529e-05 6.00489e-07 Final line search alpha, max atom move = 1 6.00489e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.978 | 38.978 | 38.978 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2971 | 1.2971 | 1.2971 | 0.0 | 2.96 Output | 0.023716 | 0.023716 | 0.023716 | 0.0 | 0.05 Modify | 0.051495 | 0.051495 | 0.051495 | 0.0 | 0.12 Other | | 3.449 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403033 -0.0065401942 -0.0065401942 -0.0049152994 0.0019149042 0.00017437833 -0.016835181 -0.0065401942 0 1403100 -0.0065402141 -0.0065402141 -5.1478281e-06 4.8525821e-05 4.6714209e-06 -6.8640726e-05 -0.0065402141 0 1403200 -0.0065402254 -0.0065402254 -4.5572577e-06 -3.964364e-06 -9.0539318e-06 -6.5347729e-07 -0.0065402254 0 1403300 -0.0065402362 -0.0065402362 -4.4367715e-06 -3.9510645e-06 -8.8331459e-06 -5.2610415e-07 -0.0065402362 0 1403400 -0.0065402467 -0.0065402467 -4.3205625e-06 -3.8693142e-06 -8.6566146e-06 -4.3575889e-07 -0.0065402467 0 1403500 -0.0065402567 -0.0065402567 -4.2083735e-06 -3.7894328e-06 -8.4841676e-06 -3.5151993e-07 -0.0065402567 0 1403600 -0.0065402664 -0.0065402664 -4.1000353e-06 -3.7115231e-06 -8.3155717e-06 -2.7301113e-07 -0.0065402664 0 1403700 -0.0065402757 -0.0065402757 -3.9953875e-06 -3.6355296e-06 -8.1507398e-06 -1.9989315e-07 -0.0065402757 0 1403800 -0.0065402847 -0.0065402847 -3.8942773e-06 -3.5613987e-06 -7.9895871e-06 -1.3184607e-07 -0.0065402847 0 1403900 -0.0065402934 -0.0065402934 -3.7965591e-06 -3.4890782e-06 -7.8320307e-06 -6.8568287e-08 -0.0065402934 0 1404000 -0.0065403018 -0.0065403018 -3.7020944e-06 -3.4185182e-06 -7.6779896e-06 -9.7753797e-09 -0.0065403018 0 1404100 -0.0065403099 -0.0065403099 -3.6107513e-06 -3.34967e-06 -7.5273847e-06 4.4800729e-08 -0.0065403099 0 1404200 -0.0065403176 -0.0065403176 -3.5224042e-06 -3.2824868e-06 -7.3801385e-06 9.5412814e-08 -0.0065403176 0 1404300 -0.0065403252 -0.0065403252 -3.4369331e-06 -3.2169233e-06 -7.2361753e-06 1.422992e-07 -0.0065403252 0 1404400 -0.0065403324 -0.0065403324 -3.3542241e-06 -3.1529356e-06 -7.0954211e-06 1.8568454e-07 -0.0065403324 0 1404500 -0.0065403395 -0.0065403395 -3.274168e-06 -3.0904812e-06 -6.9578035e-06 2.2578065e-07 -0.0065403395 0 1404600 -0.0065403463 -0.0065403463 -3.1966612e-06 -3.0295191e-06 -6.8232517e-06 2.6278718e-07 -0.0065403463 0 1404700 -0.0065403528 -0.0065403528 -3.1216044e-06 -2.9700093e-06 -6.6916964e-06 2.9689236e-07 -0.0065403528 0 1404800 -0.0065403592 -0.0065403592 -3.0489032e-06 -2.9119133e-06 -6.5630698e-06 3.282736e-07 -0.0065403592 0 1404900 -0.0065403653 -0.0065403653 -2.9784671e-06 -2.8551937e-06 -6.4373056e-06 3.5709815e-07 -0.0065403653 0 1405000 -0.0065403713 -0.0065403713 -2.9102099e-06 -2.7998143e-06 -6.3143389e-06 3.8352362e-07 -0.0065403713 0 1405100 -0.0065403771 -0.0065403771 -2.8440492e-06 -2.7457398e-06 -6.1941064e-06 4.0769855e-07 -0.0065403771 0 1405200 -0.0065403827 -0.0065403827 -2.7799064e-06 -2.6929361e-06 -6.0765459e-06 4.2976299e-07 -0.0065403827 0 1405300 -0.0065403881 -0.0065403881 -2.717706e-06 -2.6413702e-06 -5.9615968e-06 4.4984884e-07 -0.0065403881 0 1405400 -0.0065403934 -0.0065403934 -2.6573763e-06 -2.5910099e-06 -5.8491995e-06 4.6808045e-07 -0.0065403934 0 1405500 -0.0065403985 -0.0065403985 -2.5988484e-06 -2.541824e-06 -5.7392961e-06 4.8457494e-07 -0.0065403985 0 1405600 -0.0065404035 -0.0065404035 -2.5420563e-06 -2.4937821e-06 -5.6318295e-06 4.9944268e-07 -0.0065404035 0 1405700 -0.0065404083 -0.0065404083 -2.4869372e-06 -2.446855e-06 -5.5267443e-06 5.1278763e-07 -0.0065404083 0 1405800 -0.006540413 -0.006540413 -2.4334308e-06 -2.401014e-06 -5.423986e-06 5.2470775e-07 -0.006540413 0 1405900 -0.0065404175 -0.0065404175 -2.3814792e-06 -2.3562313e-06 -5.3235014e-06 5.3529527e-07 -0.0065404175 0 1406000 -0.0065404219 -0.0065404219 -2.3310271e-06 -2.31248e-06 -5.2252385e-06 5.4463704e-07 -0.0065404219 0 1406100 -0.0065404263 -0.0065404263 -2.2820217e-06 -2.2697338e-06 -5.1291462e-06 5.5281492e-07 -0.0065404263 0 1406200 -0.0065404304 -0.0065404304 -2.2344121e-06 -2.2279673e-06 -5.0351749e-06 5.5990591e-07 -0.0065404304 0 1406300 -0.0065404345 -0.0065404345 -2.1881496e-06 -2.1871556e-06 -4.9432758e-06 5.659825e-07 -0.0065404345 0 1406400 -0.0065404385 -0.0065404385 -2.1431876e-06 -2.1472747e-06 -4.8534012e-06 5.7111298e-07 -0.0065404385 0 1406500 -0.0065404424 -0.0065404424 -2.0994814e-06 -2.1083011e-06 -4.7655046e-06 5.7536157e-07 -0.0065404424 0 1406600 -0.0065404461 -0.0065404461 -2.0569879e-06 -2.0702119e-06 -4.6795405e-06 5.7878874e-07 -0.0065404461 0 1406700 -0.0065404498 -0.0065404498 -2.015666e-06 -2.0329851e-06 -4.5954642e-06 5.8145137e-07 -0.0065404498 0 1406800 -0.0065404534 -0.0065404534 -1.9754761e-06 -1.996599e-06 -4.5132323e-06 5.8340296e-07 -0.0065404534 0 1406900 -0.0065404569 -0.0065404569 -1.9363803e-06 -1.9610326e-06 -4.4328021e-06 5.8469386e-07 -0.0065404569 0 1407000 -0.0065404603 -0.0065404603 -1.8983421e-06 -1.9262656e-06 -4.3541321e-06 5.8537136e-07 -0.0065404603 0 1407100 -0.0065404636 -0.0065404636 -1.8613264e-06 -1.8922779e-06 -4.2771814e-06 5.8548e-07 -0.0065404636 0 1407200 -0.0065404669 -0.0065404669 -1.8252997e-06 -1.8590503e-06 -4.2019103e-06 5.8506156e-07 -0.0065404669 0 1407300 -0.00654047 -0.00654047 -1.7902295e-06 -1.8265639e-06 -4.12828e-06 5.841554e-07 -0.00654047 0 1407400 -0.0065404731 -0.0065404731 -1.7560847e-06 -1.7948003e-06 -4.0562523e-06 5.8279843e-07 -0.0065404731 0 1407500 -0.0065404762 -0.0065404762 -1.7228355e-06 -1.7637418e-06 -3.9857902e-06 5.8102534e-07 -0.0065404762 0 1407600 -0.0065404791 -0.0065404791 -1.6904531e-06 -1.7333708e-06 -3.9168573e-06 5.7886873e-07 -0.0065404791 0 1407700 -0.006540482 -0.006540482 -1.6589098e-06 -1.7036706e-06 -3.8494181e-06 5.7635916e-07 -0.006540482 0 1407800 -0.0065404849 -0.0065404849 -1.628179e-06 -1.6746245e-06 -3.7834379e-06 5.7352538e-07 -0.0065404849 0 1407900 -0.0065404876 -0.0065404876 -1.598235e-06 -1.6462166e-06 -3.7188829e-06 5.703943e-07 -0.0065404876 0 1408000 -0.0065404903 -0.0065404903 -1.5690532e-06 -1.6184311e-06 -3.6557198e-06 5.6699122e-07 -0.0065404903 0 1408100 -0.006540493 -0.006540493 -1.5406098e-06 -1.5912529e-06 -3.5939164e-06 5.6333982e-07 -0.006540493 0 1408200 -0.0065404956 -0.0065404956 -1.512882e-06 -1.5646672e-06 -3.533441e-06 5.5946231e-07 -0.0065404956 0 1408300 -0.0065404982 -0.0065404982 -1.4858475e-06 -1.5386594e-06 -3.4742627e-06 5.5537951e-07 -0.0065404982 0 1408400 -0.0065405007 -0.0065405007 -1.4594853e-06 -1.5132155e-06 -3.4163514e-06 5.5111092e-07 -0.0065405007 0 1408500 -0.0065405031 -0.0065405031 -1.4337748e-06 -1.4883218e-06 -3.3596775e-06 5.4667482e-07 -0.0065405031 0 1408600 -0.0065405055 -0.0065405055 -1.4086963e-06 -1.4639649e-06 -3.3042123e-06 5.4208826e-07 -0.0065405055 0 1408700 -0.0065405079 -0.0065405079 -1.3842307e-06 -1.4401318e-06 -3.2499275e-06 5.3736723e-07 -0.0065405079 0 1408800 -0.0065405102 -0.0065405102 -1.3603596e-06 -1.4168098e-06 -3.1967958e-06 5.3252668e-07 -0.0065405102 0 1408900 -0.0065405124 -0.0065405124 -1.3370654e-06 -1.3939866e-06 -3.1447903e-06 5.2758058e-07 -0.0065405124 0 1409000 -0.0065405147 -0.0065405147 -1.314331e-06 -1.3716501e-06 -3.0938848e-06 5.2254196e-07 -0.0065405147 0 1409100 -0.0065405168 -0.0065405168 -1.2921397e-06 -1.3497885e-06 -3.0440536e-06 5.1742301e-07 -0.0065405168 0 1409200 -0.006540519 -0.006540519 -1.2704758e-06 -1.3283906e-06 -2.9952718e-06 5.122351e-07 -0.006540519 0 1409300 -0.0065405211 -0.0065405211 -1.2493237e-06 -1.307445e-06 -2.947515e-06 5.069888e-07 -0.0065405211 0 1409400 -0.0065405232 -0.0065405232 -1.2286688e-06 -1.286941e-06 -2.9007593e-06 5.0169398e-07 -0.0065405232 0 1409500 -0.0065405252 -0.0065405252 -1.2084965e-06 -1.2668679e-06 -2.8549813e-06 4.9635985e-07 -0.0065405252 0 1409600 -0.0065405272 -0.0065405272 -1.1887931e-06 -1.2472156e-06 -2.8101585e-06 4.9099492e-07 -0.0065405272 0 1409700 -0.0065405292 -0.0065405292 -1.1695451e-06 -1.2279738e-06 -2.7662686e-06 4.8560714e-07 -0.0065405292 0 1409800 -0.0065405311 -0.0065405311 -1.1507396e-06 -1.2091328e-06 -2.7232899e-06 4.8020391e-07 -0.0065405311 0 1409900 -0.006540533 -0.006540533 -1.1323641e-06 -1.1906831e-06 -2.6812012e-06 4.7479205e-07 -0.006540533 0 1410000 -0.0065405348 -0.0065405348 -1.1144064e-06 -1.1726153e-06 -2.639982e-06 4.6937791e-07 -0.0065405348 0 1410100 -0.0065405367 -0.0065405367 -1.096855e-06 -1.1549204e-06 -2.5996119e-06 4.6396734e-07 -0.0065405367 0 1410200 -0.0065405385 -0.0065405385 -1.0796984e-06 -1.1375895e-06 -2.5600714e-06 4.5856579e-07 -0.0065405385 0 1410300 -0.0065405403 -0.0065405403 -1.0629257e-06 -1.1206141e-06 -2.5213412e-06 4.5317826e-07 -0.0065405403 0 1410400 -0.006540542 -0.006540542 -1.0465263e-06 -1.1039857e-06 -2.4834026e-06 4.4780938e-07 -0.006540542 0 1410500 -0.0065405437 -0.0065405437 -1.03049e-06 -1.0876961e-06 -2.4462372e-06 4.4246338e-07 -0.0065405437 0 1410600 -0.0065405454 -0.0065405454 -1.0148068e-06 -1.0717373e-06 -2.4098271e-06 4.3714418e-07 -0.0065405454 0 1410700 -0.0065405471 -0.0065405471 -9.9946708e-07 -1.0561016e-06 -2.374155e-06 4.3185537e-07 -0.0065405471 0 1410800 -0.0065405487 -0.0065405487 -9.8446162e-07 -1.0407814e-06 -2.3392037e-06 4.2660024e-07 -0.0065405487 0 1410900 -0.0065405504 -0.0065405504 -9.6978137e-07 -1.0257693e-06 -2.3049566e-06 4.2138176e-07 -0.0065405504 0 1411000 -0.006540552 -0.006540552 -9.5541761e-07 -1.011058e-06 -2.2713975e-06 4.1620268e-07 -0.006540552 0 1411100 -0.0065405535 -0.0065405535 -9.4136189e-07 -9.9664051e-07 -2.2385106e-06 4.1106548e-07 -0.0065405535 0 1411200 -0.0065405551 -0.0065405551 -9.2760602e-07 -9.8251002e-07 -2.2062804e-06 4.0597239e-07 -0.0065405551 0 1411300 -0.0065405566 -0.0065405566 -9.1414207e-07 -9.6865983e-07 -2.1746919e-06 4.0092547e-07 -0.0065405566 0 1411400 -0.0065405581 -0.0065405581 -9.0096233e-07 -9.550834e-07 -2.1437301e-06 3.9592653e-07 -0.0065405581 0 1411500 -0.0065405596 -0.0065405596 -8.8805937e-07 -9.4177439e-07 -2.1133809e-06 3.9097719e-07 -0.0065405596 0 1411600 -0.0065405611 -0.0065405611 -8.7542596e-07 -9.2872661e-07 -2.0836302e-06 3.8607891e-07 -0.0065405611 0 1411700 -0.0065405625 -0.0065405625 -8.6305508e-07 -9.15934e-07 -2.0544642e-06 3.8123297e-07 -0.0065405625 0 1411800 -0.0065405639 -0.0065405639 -8.5093995e-07 -9.0339069e-07 -2.0258697e-06 3.7644051e-07 -0.0065405639 0 1411900 -0.0065405653 -0.0065405653 -8.3907397e-07 -8.9109093e-07 -1.9978335e-06 3.717025e-07 -0.0065405653 0 1412000 -0.0065405667 -0.0065405667 -8.2745076e-07 -8.7902911e-07 -1.970343e-06 3.6701979e-07 -0.0065405667 0 1412100 -0.0065405681 -0.0065405681 -8.1606412e-07 -8.6719977e-07 -1.9433857e-06 3.6239309e-07 -0.0065405681 0 1412200 -0.0065405694 -0.0065405694 -8.0490803e-07 -8.5559759e-07 -1.9169495e-06 3.5782301e-07 -0.0065405694 0 1412300 -0.0065405708 -0.0065405708 -7.9397664e-07 -8.4421737e-07 -1.8910226e-06 3.5331004e-07 -0.0065405708 0 1412400 -0.0065405721 -0.0065405721 -7.8326429e-07 -8.3305405e-07 -1.8655934e-06 3.4885457e-07 -0.0065405721 0 1412500 -0.0065405734 -0.0065405734 -7.727655e-07 -8.2210268e-07 -1.8406507e-06 3.4445688e-07 -0.0065405734 0 1412600 -0.0065405747 -0.0065405747 -7.6247491e-07 -8.1135845e-07 -1.8161835e-06 3.4011718e-07 -0.0065405747 0 1412700 -0.0065405759 -0.0065405759 -7.5238733e-07 -8.0081666e-07 -1.792181e-06 3.3583561e-07 -0.0065405759 0 1412800 -0.0065405772 -0.0065405772 -7.4249776e-07 -7.9047272e-07 -1.7686327e-06 3.3161218e-07 -0.0065405772 0 1412900 -0.0065405784 -0.0065405784 -7.3280128e-07 -7.8032217e-07 -1.7455286e-06 3.2744689e-07 -0.0065405784 0 1413000 -0.0065405796 -0.0065405796 -7.2329315e-07 -7.7036064e-07 -1.7228585e-06 3.2333964e-07 -0.0065405796 0 1413033 -0.00654058 -0.00654058 -7.2019602e-07 -7.6711409e-07 -1.7154709e-06 3.2199696e-07 -0.00654058 0 Loop time of 43.6631 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654019415656 -0.00654058000897 -0.00654058002104 Force two-norm initial, final = 4.61714e-05 3.47355e-06 Force max component initial, final = 4.45848e-05 7.94408e-07 Final line search alpha, max atom move = 1 7.94408e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.373 | 39.373 | 39.373 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81108 | 0.81108 | 0.81108 | 0.0 | 1.86 Output | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.05 Modify | 0.031106 | 0.031106 | 0.031106 | 0.0 | 0.07 Other | | 3.425 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413033 -0.0065443537 -0.0065443537 -0.0055954018 0.001355589 0.00026841313 -0.018410208 -0.0065443537 0 1413100 -0.0065443778 -0.0065443778 -5.6004499e-06 4.7018227e-05 1.2038723e-05 -7.5858299e-05 -0.0065443778 0 1413200 -0.0065443922 -0.0065443922 -4.9704516e-06 -2.9991516e-06 -1.0101402e-05 -1.8108015e-06 -0.0065443922 0 1413300 -0.006544406 -0.006544406 -4.8405583e-06 -2.9940986e-06 -9.8855145e-06 -1.6420619e-06 -0.006544406 0 1413400 -0.0065444194 -0.0065444194 -4.7152767e-06 -2.932734e-06 -9.6981371e-06 -1.5149588e-06 -0.0065444194 0 1413500 -0.0065444322 -0.0065444322 -4.5943405e-06 -2.8728461e-06 -9.5148222e-06 -1.3953533e-06 -0.0065444322 0 1413600 -0.0065444447 -0.0065444447 -4.4775671e-06 -2.8145064e-06 -9.3353811e-06 -1.2828136e-06 -0.0065444447 0 1413700 -0.0065444566 -0.0065444566 -4.3647823e-06 -2.7576662e-06 -9.1597323e-06 -1.1769484e-06 -0.0065444566 0 1413800 -0.0065444682 -0.0065444682 -4.2558206e-06 -2.7022783e-06 -8.9877959e-06 -1.0773876e-06 -0.0065444682 0 1413900 -0.0065444794 -0.0065444794 -4.1505244e-06 -2.6482977e-06 -8.819494e-06 -9.8378149e-07 -0.0065444794 0 1414000 -0.0065444902 -0.0065444902 -4.0487436e-06 -2.5956811e-06 -8.6547503e-06 -8.9579941e-07 -0.0065444902 0 1414100 -0.0065445007 -0.0065445007 -3.9503351e-06 -2.5443867e-06 -8.4934899e-06 -8.1312875e-07 -0.0065445007 0 1414200 -0.0065445108 -0.0065445108 -3.8551627e-06 -2.4943745e-06 -8.3356397e-06 -7.3547393e-07 -0.0065445108 0 1414300 -0.0065445206 -0.0065445206 -3.7630965e-06 -2.4456061e-06 -8.181128e-06 -6.6255553e-07 -0.0065445206 0 1414400 -0.00654453 -0.00654453 -3.6740127e-06 -2.3980444e-06 -8.0298844e-06 -5.9410934e-07 -0.00654453 0 1414500 -0.0065445392 -0.0065445392 -3.5877932e-06 -2.3516538e-06 -7.8818402e-06 -5.2988555e-07 -0.0065445392 0 1414600 -0.0065445481 -0.0065445481 -3.5043253e-06 -2.3063999e-06 -7.736928e-06 -4.6964798e-07 -0.0065445481 0 1414700 -0.0065445567 -0.0065445567 -3.4235015e-06 -2.2622497e-06 -7.5950815e-06 -4.1317328e-07 -0.0065445567 0 1414800 -0.006544565 -0.006544565 -3.3452192e-06 -2.2191712e-06 -7.4562361e-06 -3.6025032e-07 -0.006544565 0 1414900 -0.0065445731 -0.0065445731 -3.2693805e-06 -2.1771338e-06 -7.3203283e-06 -3.1067942e-07 -0.0065445731 0 1415000 -0.006544581 -0.006544581 -3.1958918e-06 -2.1361077e-06 -7.1872958e-06 -2.6427179e-07 -0.006544581 0 1415100 -0.0065445886 -0.0065445886 -3.1246637e-06 -2.0960644e-06 -7.0570776e-06 -2.2084896e-07 -0.0065445886 0 1415200 -0.006544596 -0.006544596 -3.0556108e-06 -2.0569762e-06 -6.929614e-06 -1.8024211e-07 -0.006544596 0 1415300 -0.0065446032 -0.0065446032 -2.9886515e-06 -2.0188164e-06 -6.8048463e-06 -1.422917e-07 -0.0065446032 0 1415400 -0.0065446102 -0.0065446102 -2.9237077e-06 -1.9815593e-06 -6.6827171e-06 -1.0684683e-07 -0.0065446102 0 1415500 -0.006544617 -0.006544617 -2.8607049e-06 -1.9451798e-06 -6.56317e-06 -7.3764852e-08 -0.006544617 0 1415600 -0.0065446236 -0.0065446236 -2.7995716e-06 -1.909654e-06 -6.4461499e-06 -4.2910912e-08 -0.0065446236 0 1415700 -0.00654463 -0.00654463 -2.7402396e-06 -1.8749585e-06 -6.3316027e-06 -1.4157473e-08 -0.00654463 0 1415800 -0.0065446362 -0.0065446362 -2.6826434e-06 -1.8410708e-06 -6.2194753e-06 1.2616003e-08 -0.0065446362 0 1415900 -0.0065446423 -0.0065446423 -2.6267205e-06 -1.8079691e-06 -6.1097158e-06 3.7523494e-08 -0.0065446423 0 1416000 -0.0065446482 -0.0065446482 -2.5724109e-06 -1.7756322e-06 -6.0022733e-06 6.0672705e-08 -0.0065446482 0 1416100 -0.006544654 -0.006544654 -2.5196573e-06 -1.7440397e-06 -5.8970977e-06 8.2165508e-08 -0.006544654 0 1416200 -0.0065446596 -0.0065446596 -2.4684046e-06 -1.7131718e-06 -5.7941402e-06 1.0209817e-07 -0.0065446596 0 1416300 -0.0065446651 -0.0065446651 -2.4186001e-06 -1.6830093e-06 -5.6933528e-06 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-0.0065447089 0 1417300 -0.0065447132 -0.0065447132 -1.9900488e-06 -1.4163562e-06 -4.7949566e-06 2.4116647e-07 -0.0065447132 0 1417400 -0.0065447175 -0.0065447175 -1.953253e-06 -1.3928412e-06 -4.7151404e-06 2.482227e-07 -0.0065447175 0 1417500 -0.0065447216 -0.0065447216 -1.9174172e-06 -1.3698419e-06 -4.6369897e-06 2.5457999e-07 -0.0065447216 0 1417600 -0.0065447257 -0.0065447257 -1.8825104e-06 -1.3473452e-06 -4.5604678e-06 2.6028185e-07 -0.0065447257 0 1417700 -0.0065447297 -0.0065447297 -1.8485026e-06 -1.3253384e-06 -4.4855388e-06 2.6536928e-07 -0.0065447297 0 1417800 -0.0065447335 -0.0065447335 -1.8153653e-06 -1.3038094e-06 -4.4121675e-06 2.6988104e-07 -0.0065447335 0 1417900 -0.0065447374 -0.0065447374 -1.7830708e-06 -1.2827462e-06 -4.3403198e-06 2.7385372e-07 -0.0065447374 0 1418000 -0.0065447411 -0.0065447411 -1.7515924e-06 -1.2621373e-06 -4.2699618e-06 2.7732182e-07 -0.0065447411 0 1418100 -0.0065447447 -0.0065447447 -1.7209047e-06 -1.2419713e-06 -4.2010607e-06 2.8031795e-07 -0.0065447447 0 1418200 -0.0065447483 -0.0065447483 -1.6909829e-06 -1.2222374e-06 -4.1335842e-06 2.8287279e-07 -0.0065447483 0 1418300 -0.0065447519 -0.0065447519 -1.6618034e-06 -1.2029249e-06 -4.0675008e-06 2.8501538e-07 -0.0065447519 0 1418400 -0.0065447553 -0.0065447553 -1.6333433e-06 -1.1840234e-06 -4.0027797e-06 2.8677305e-07 -0.0065447553 0 1418500 -0.0065447587 -0.0065447587 -1.6055806e-06 -1.1655228e-06 -3.9393905e-06 2.8817161e-07 -0.0065447587 0 1418600 -0.006544762 -0.006544762 -1.578494e-06 -1.1474134e-06 -3.8773039e-06 2.8923537e-07 -0.006544762 0 1418700 -0.0065447653 -0.0065447653 -1.5520631e-06 -1.1296856e-06 -3.8164908e-06 2.8998727e-07 -0.0065447653 0 1418800 -0.0065447685 -0.0065447685 -1.5262681e-06 -1.1123302e-06 -3.756923e-06 2.9044891e-07 -0.0065447685 0 1418900 -0.0065447716 -0.0065447716 -1.5010901e-06 -1.0953381e-06 -3.6985729e-06 2.9064069e-07 -0.0065447716 0 1419000 -0.0065447747 -0.0065447747 -1.4765106e-06 -1.0787005e-06 -3.6414132e-06 2.9058178e-07 -0.0065447747 0 1419100 -0.0065447778 -0.0065447778 -1.4525121e-06 -1.0624089e-06 -3.5854177e-06 2.9029027e-07 -0.0065447778 0 1419200 -0.0065447808 -0.0065447808 -1.4290773e-06 -1.0464549e-06 -3.5305603e-06 2.8978318e-07 -0.0065447808 0 1419300 -0.0065447837 -0.0065447837 -1.4061899e-06 -1.0308305e-06 -3.4768158e-06 2.8907654e-07 -0.0065447837 0 1419400 -0.0065447866 -0.0065447866 -1.3838338e-06 -1.0155276e-06 -3.4241593e-06 2.8818546e-07 -0.0065447866 0 1419500 -0.0065447894 -0.0065447894 -1.3619938e-06 -1.0005388e-06 -3.3725667e-06 2.8712412e-07 -0.0065447894 0 1419600 -0.0065447922 -0.0065447922 -1.3406549e-06 -9.8585645e-07 -3.3220143e-06 2.8590589e-07 -0.0065447922 0 1419700 -0.006544795 -0.006544795 -1.3198029e-06 -9.7147327e-07 -3.2724789e-06 2.8454335e-07 -0.006544795 0 1419800 -0.0065447977 -0.0065447977 -1.2994239e-06 -9.5738218e-07 -3.2239378e-06 2.830483e-07 -0.0065447977 0 1419900 -0.0065448003 -0.0065448003 -1.2795045e-06 -9.4357626e-07 -3.176369e-06 2.8143184e-07 -0.0065448003 0 1420000 -0.006544803 -0.006544803 -1.2600317e-06 -9.3004878e-07 -3.1297508e-06 2.7970445e-07 -0.006544803 0 1420100 -0.0065448055 -0.0065448055 -1.2409931e-06 -9.1679317e-07 -3.0840619e-06 2.778759e-07 -0.0065448055 0 1420200 -0.0065448081 -0.0065448081 -1.2223765e-06 -9.0380306e-07 -3.0392818e-06 2.7595538e-07 -0.0065448081 0 1420300 -0.0065448106 -0.0065448106 -1.2041703e-06 -8.910722e-07 -2.9953902e-06 2.7395157e-07 -0.0065448106 0 1420400 -0.006544813 -0.006544813 -1.1863631e-06 -8.7859454e-07 -2.9523673e-06 2.7187255e-07 -0.006544813 0 1420500 -0.0065448155 -0.0065448155 -1.168944e-06 -8.6636415e-07 -2.9101938e-06 2.6972593e-07 -0.0065448155 0 1420600 -0.0065448179 -0.0065448179 -1.1519024e-06 -8.5437526e-07 -2.8688509e-06 2.6751884e-07 -0.0065448179 0 1420700 -0.0065448202 -0.0065448202 -1.1352281e-06 -8.4262229e-07 -2.8283199e-06 2.6525796e-07 -0.0065448202 0 1420800 -0.0065448225 -0.0065448225 -1.1189111e-06 -8.3109974e-07 -2.788583e-06 2.6294951e-07 -0.0065448225 0 1420900 -0.0065448248 -0.0065448248 -1.1029418e-06 -8.1980229e-07 -2.7496225e-06 2.6059938e-07 -0.0065448248 0 1421000 -0.0065448271 -0.0065448271 -1.0873109e-06 -8.0872474e-07 -2.7114211e-06 2.5821302e-07 -0.0065448271 0 1421100 -0.0065448293 -0.0065448293 -1.0720095e-06 -7.9786201e-07 -2.673962e-06 2.5579556e-07 -0.0065448293 0 1421200 -0.0065448315 -0.0065448315 -1.0570287e-06 -7.8720919e-07 -2.6372287e-06 2.5335178e-07 -0.0065448315 0 1421300 -0.0065448337 -0.0065448337 -1.0423602e-06 -7.7676143e-07 -2.6012052e-06 2.5088614e-07 -0.0065448337 0 1421400 -0.0065448358 -0.0065448358 -1.0279957e-06 -7.6651405e-07 -2.5658757e-06 2.4840277e-07 -0.0065448358 0 1421500 -0.0065448379 -0.0065448379 -1.0139273e-06 -7.5646247e-07 -2.5312249e-06 2.4590559e-07 -0.0065448379 0 1421600 -0.00654484 -0.00654484 -1.0001473e-06 -7.4660224e-07 -2.4972377e-06 2.4339821e-07 -0.00654484 0 1421700 -0.0065448421 -0.0065448421 -9.8664821e-07 -7.3692901e-07 -2.4638996e-06 2.4088397e-07 -0.0065448421 0 1421800 -0.0065448441 -0.0065448441 -9.7342288e-07 -7.2743851e-07 -2.4311961e-06 2.3836602e-07 -0.0065448441 0 1421900 -0.0065448461 -0.0065448461 -9.6046426e-07 -7.1812663e-07 -2.3991134e-06 2.3584726e-07 -0.0065448461 0 1422000 -0.0065448481 -0.0065448481 -9.4776554e-07 -7.0898933e-07 -2.3676376e-06 2.3333036e-07 -0.0065448481 0 1422100 -0.00654485 -0.00654485 -9.3532012e-07 -7.0002266e-07 -2.3367555e-06 2.3081784e-07 -0.00654485 0 1422200 -0.0065448519 -0.0065448519 -9.2312161e-07 -6.912228e-07 -2.306454e-06 2.2831199e-07 -0.0065448519 0 1422300 -0.0065448538 -0.0065448538 -9.111638e-07 -6.8258601e-07 -2.2767203e-06 2.2581496e-07 -0.0065448538 0 1422400 -0.0065448557 -0.0065448557 -8.9944066e-07 -6.7410863e-07 -2.2475421e-06 2.2332872e-07 -0.0065448557 0 1422500 -0.0065448576 -0.0065448576 -8.8794635e-07 -6.6578711e-07 -2.218907e-06 2.2085506e-07 -0.0065448576 0 1422600 -0.0065448594 -0.0065448594 -8.7667516e-07 -6.5761796e-07 -2.1908032e-06 2.1839567e-07 -0.0065448594 0 1422700 -0.0065448612 -0.0065448612 -8.6562162e-07 -6.4959781e-07 -2.1632191e-06 2.1595208e-07 -0.0065448612 0 1422800 -0.006544863 -0.006544863 -8.5478035e-07 -6.4172334e-07 -2.1361434e-06 2.1352567e-07 -0.006544863 0 1422900 -0.0065448648 -0.0065448648 -8.4414618e-07 -6.3399135e-07 -2.1095649e-06 2.1111774e-07 -0.0065448648 0 1423000 -0.0065448665 -0.0065448665 -8.3371404e-07 -6.2639867e-07 -2.0834729e-06 2.0872945e-07 -0.0065448665 0 1423033 -0.0065448671 -0.0065448671 -8.3031492e-07 -6.2392313e-07 -2.0749674e-06 2.0794581e-07 -0.0065448671 0 Loop time of 43.5469 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654435368933 -0.00654486707994 -0.00654486709726 Force two-norm initial, final = 5.03771e-05 4.16133e-06 Force max component initial, final = 4.87342e-05 9.86739e-07 Final line search alpha, max atom move = 1 9.86739e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.111 | 39.111 | 39.111 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.121 | 1.121 | 1.121 | 0.0 | 2.57 Output | 0.019542 | 0.019542 | 0.019542 | 0.0 | 0.04 Modify | 0.031206 | 0.031206 | 0.031206 | 0.0 | 0.07 Other | | 3.264 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423033 -0.0065491723 -0.0065491723 -0.006295213 0.00092506784 0.00024132877 -0.020052036 -0.0065491723 0 1423100 -0.006549201 -0.006549201 -5.8601965e-06 4.8685917e-05 1.7347363e-05 -8.361387e-05 -0.006549201 0 1423200 -0.0065492185 -0.0065492185 -5.2030969e-06 -1.6052247e-06 -1.0939666e-05 -3.0643994e-06 -0.0065492185 0 1423300 -0.0065492354 -0.0065492354 -5.0688303e-06 -1.620763e-06 -1.0726947e-05 -2.8587812e-06 -0.0065492354 0 1423400 -0.0065492517 -0.0065492517 -4.9393269e-06 -1.5848793e-06 -1.0533668e-05 -2.6994335e-06 -0.0065492517 0 1423500 -0.0065492675 -0.0065492675 -4.8143239e-06 -1.550022e-06 -1.0344342e-05 -2.5486072e-06 -0.0065492675 0 1423600 -0.0065492828 -0.0065492828 -4.6936321e-06 -1.5162501e-06 -1.015881e-05 -2.4058367e-06 -0.0065492828 0 1423700 -0.0065492976 -0.0065492976 -4.5770717e-06 -1.4835207e-06 -9.9769945e-06 -2.2706998e-06 -0.0065492976 0 1423800 -0.0065493118 -0.0065493118 -4.4644712e-06 -1.4517927e-06 -9.7988245e-06 -2.1427963e-06 -0.0065493118 0 1423900 -0.0065493257 -0.0065493257 -4.3556674e-06 -1.421027e-06 -9.6242282e-06 -2.0217471e-06 -0.0065493257 0 1424000 -0.0065493391 -0.0065493391 -4.2505049e-06 -1.3911863e-06 -9.4531356e-06 -1.9071929e-06 -0.0065493391 0 1424100 -0.0065493521 -0.0065493521 -4.1488354e-06 -1.3622351e-06 -9.2854779e-06 -1.7987933e-06 -0.0065493521 0 1424200 -0.0065493647 -0.0065493647 -4.0505178e-06 -1.3341396e-06 -9.1211879e-06 -1.6962258e-06 -0.0065493647 0 1424300 -0.0065493769 -0.0065493769 -3.9554172e-06 -1.3068674e-06 -8.9601996e-06 -1.5991845e-06 -0.0065493769 0 1424400 -0.0065493887 -0.0065493887 -3.8634052e-06 -1.2803878e-06 -8.8024481e-06 -1.5073798e-06 -0.0065493887 0 1424500 -0.0065494002 -0.0065494002 -3.7743594e-06 -1.2546714e-06 -8.6478698e-06 -1.420537e-06 -0.0065494002 0 1424600 -0.0065494113 -0.0065494113 -3.6881627e-06 -1.2296901e-06 -8.4964022e-06 -1.3383958e-06 -0.0065494113 0 1424700 -0.0065494222 -0.0065494222 -3.6047035e-06 -1.2054171e-06 -8.347984e-06 -1.2607095e-06 -0.0065494222 0 1424800 -0.0065494327 -0.0065494327 -3.5238754e-06 -1.1818268e-06 -8.2025551e-06 -1.1872442e-06 -0.0065494327 0 1424900 -0.0065494429 -0.0065494429 -3.4455764e-06 -1.1588947e-06 -8.0600563e-06 -1.1177782e-06 -0.0065494429 0 1425000 -0.0065494528 -0.0065494528 -3.3697094e-06 -1.1365973e-06 -7.9204296e-06 -1.0521014e-06 -0.0065494528 0 1425100 -0.0065494625 -0.0065494625 -3.2961816e-06 -1.1149124e-06 -7.783618e-06 -9.9001447e-07 -0.0065494625 0 1425200 -0.0065494719 -0.0065494719 -3.2249042e-06 -1.0938184e-06 -7.6495654e-06 -9.3132865e-07 -0.0065494719 0 1425300 -0.0065494811 -0.0065494811 -3.1557922e-06 -1.0732949e-06 -7.518217e-06 -8.7586482e-07 -0.0065494811 0 1425400 -0.00654949 -0.00654949 -3.0887647e-06 -1.0533221e-06 -7.3895188e-06 -8.2345329e-07 -0.00654949 0 1425500 -0.0065494986 -0.0065494986 -3.023744e-06 -1.0338814e-06 -7.2634176e-06 -7.7393311e-07 -0.0065494986 0 1425600 -0.0065495071 -0.0065495071 -2.9606559e-06 -1.0149546e-06 -7.1398615e-06 -7.271517e-07 -0.0065495071 0 1425700 -0.0065495153 -0.0065495153 -2.8994294e-06 -9.9652446e-07 -7.0187993e-06 -6.8296444e-07 -0.0065495153 0 1425800 -0.0065495234 -0.0065495234 -2.8399965e-06 -9.7857444e-07 -6.9001808e-06 -6.4123419e-07 -0.0065495234 0 1425900 -0.0065495312 -0.0065495312 -2.7822921e-06 -9.6108862e-07 -6.7839566e-06 -6.0183093e-07 -0.0065495312 0 1426000 -0.0065495388 -0.0065495388 -2.7262538e-06 -9.4405176e-07 -6.6700784e-06 -5.6463138e-07 -0.0065495388 0 1426100 -0.0065495463 -0.0065495463 -2.6718222e-06 -9.2744921e-07 -6.5584985e-06 -5.295187e-07 -0.0065495463 0 1426200 -0.0065495536 -0.0065495536 -2.6189398e-06 -9.1126692e-07 -6.4491704e-06 -4.9638207e-07 -0.0065495536 0 1426300 -0.0065495607 -0.0065495607 -2.567552e-06 -8.9549139e-07 -6.3420481e-06 -4.6511643e-07 -0.0065495607 0 1426400 -0.0065495676 -0.0065495676 -2.5176062e-06 -8.8010964e-07 -6.2370867e-06 -4.3562223e-07 -0.0065495676 0 1426500 -0.0065495744 -0.0065495744 -2.469052e-06 -8.6510923e-07 -6.1342419e-06 -4.0780502e-07 -0.0065495744 0 1426600 -0.006549581 -0.006549581 -2.4218413e-06 -8.5047815e-07 -6.0334704e-06 -3.8157528e-07 -0.006549581 0 1426700 -0.0065495875 -0.0065495875 -2.3759276e-06 -8.362049e-07 -5.9347297e-06 -3.5684817e-07 -0.0065495875 0 1426800 -0.0065495939 -0.0065495939 -2.3312665e-06 -8.2227839e-07 -5.837978e-06 -3.3354322e-07 -0.0065495939 0 1426900 -0.0065496001 -0.0065496001 -2.2878155e-06 -8.0868796e-07 -5.7431742e-06 -3.1158416e-07 -0.0065496001 0 1427000 -0.0065496062 -0.0065496062 -2.2455334e-06 -7.9542335e-07 -5.6502782e-06 -2.9089869e-07 -0.0065496062 0 1427100 -0.0065496121 -0.0065496121 -2.2043812e-06 -7.8247466e-07 -5.5592505e-06 -2.7141826e-07 -0.0065496121 0 1427200 -0.0065496179 -0.0065496179 -2.1643209e-06 -7.6983237e-07 -5.4700524e-06 -2.530779e-07 -0.0065496179 0 1427300 -0.0065496236 -0.0065496236 -2.1253164e-06 -7.5748735e-07 -5.3826458e-06 -2.3581603e-07 -0.0065496236 0 1427400 -0.0065496292 -0.0065496292 -2.0873328e-06 -7.4543074e-07 -5.2969935e-06 -2.1957426e-07 -0.0065496292 0 1427500 -0.0065496347 -0.0065496347 -2.0503367e-06 -7.3365403e-07 -5.2130589e-06 -2.0429725e-07 -0.0065496347 0 1427600 -0.0065496401 -0.0065496401 -2.0142959e-06 -7.2214902e-07 -5.1308062e-06 -1.8993256e-07 -0.0065496401 0 1427700 -0.0065496453 -0.0065496453 -1.9791795e-06 -7.1090778e-07 -5.0502002e-06 -1.7643047e-07 -0.0065496453 0 1427800 -0.0065496505 -0.0065496505 -1.9449577e-06 -6.999227e-07 -4.9712065e-06 -1.6374388e-07 -0.0065496505 0 1427900 -0.0065496556 -0.0065496556 -1.9116019e-06 -6.8918638e-07 -4.8937911e-06 -1.5182813e-07 -0.0065496556 0 1428000 -0.0065496606 -0.0065496606 -1.8790846e-06 -6.7869175e-07 -4.8179211e-06 -1.4064091e-07 -0.0065496606 0 1428100 -0.0065496654 -0.0065496654 -1.8473793e-06 -6.6843192e-07 -4.7435638e-06 -1.3014212e-07 -0.0065496654 0 1428200 -0.0065496702 -0.0065496702 -1.8164605e-06 -6.5840027e-07 -4.6706874e-06 -1.2029377e-07 -0.0065496702 0 1428300 -0.0065496749 -0.0065496749 -1.7863037e-06 -6.4859039e-07 -4.5992608e-06 -1.1105984e-07 -0.0065496749 0 1428400 -0.0065496796 -0.0065496796 -1.7568852e-06 -6.3899613e-07 -4.5292532e-06 -1.0240625e-07 -0.0065496796 0 1428500 -0.0065496841 -0.0065496841 -1.7281823e-06 -6.2961148e-07 -4.4606346e-06 -9.4300655e-08 -0.0065496841 0 1428600 -0.0065496886 -0.0065496886 -1.700173e-06 -6.2043068e-07 -4.3933758e-06 -8.6712465e-08 -0.0065496886 0 1428700 -0.006549693 -0.006549693 -1.6728362e-06 -6.1144815e-07 -4.3274478e-06 -7.9612646e-08 -0.006549693 0 1428800 -0.0065496973 -0.0065496973 -1.6461516e-06 -6.0265849e-07 -4.2628225e-06 -7.2973746e-08 -0.0065496973 0 1428900 -0.0065497015 -0.0065497015 -1.6200995e-06 -5.9405647e-07 -4.1994722e-06 -6.676975e-08 -0.0065497015 0 1429000 -0.0065497057 -0.0065497057 -1.594661e-06 -5.8563705e-07 -4.1373699e-06 -6.0976e-08 -0.0065497057 0 1429100 -0.0065497098 -0.0065497098 -1.5698178e-06 -5.7739534e-07 -4.0764889e-06 -5.5569154e-08 -0.0065497098 0 1429200 -0.0065497139 -0.0065497139 -1.5455523e-06 -5.6932661e-07 -4.0168032e-06 -5.0527123e-08 -0.0065497139 0 1429300 -0.0065497178 -0.0065497178 -1.5218476e-06 -5.6142629e-07 -3.9582875e-06 -4.5828985e-08 -0.0065497178 0 1429400 -0.0065497218 -0.0065497218 -1.4986872e-06 -5.5368993e-07 -3.9009168e-06 -4.1454902e-08 -0.0065497218 0 1429500 -0.0065497256 -0.0065497256 -1.4760554e-06 -5.4611326e-07 -3.8446667e-06 -3.7386146e-08 -0.0065497256 0 1429600 -0.0065497294 -0.0065497294 -1.4539368e-06 -5.3869209e-07 -3.7895132e-06 -3.3604945e-08 -0.0065497294 0 1429700 -0.0065497332 -0.0065497332 -1.4323166e-06 -5.3142243e-07 -3.735433e-06 -3.0094493e-08 -0.0065497332 0 1429800 -0.0065497368 -0.0065497368 -1.4111808e-06 -5.2430034e-07 -3.6824031e-06 -2.6838896e-08 -0.0065497368 0 1429900 -0.0065497405 -0.0065497405 -1.3905154e-06 -5.1732206e-07 -3.6304011e-06 -2.3823094e-08 -0.0065497405 0 1430000 -0.006549744 -0.006549744 -1.3703072e-06 -5.1048392e-07 -3.579405e-06 -2.103284e-08 -0.006549744 0 1430100 -0.0065497476 -0.0065497476 -1.3505434e-06 -5.0378235e-07 -3.5293933e-06 -1.8454671e-08 -0.0065497476 0 1430200 -0.0065497511 -0.0065497511 -1.3312115e-06 -4.9721393e-07 -3.4803449e-06 -1.6075842e-08 -0.0065497511 0 1430300 -0.0065497545 -0.0065497545 -1.3122996e-06 -4.9077529e-07 -3.4322392e-06 -1.3884293e-08 -0.0065497545 0 1430400 -0.0065497579 -0.0065497579 -1.293796e-06 -4.8446319e-07 -3.3850561e-06 -1.1868616e-08 -0.0065497579 0 1430500 -0.0065497612 -0.0065497612 -1.2756895e-06 -4.7827449e-07 -3.3387759e-06 -1.0018036e-08 -0.0065497612 0 1430600 -0.0065497645 -0.0065497645 -1.2579692e-06 -4.7220613e-07 -3.2933791e-06 -8.3223749e-09 -0.0065497645 0 1430700 -0.0065497677 -0.0065497677 -1.2406247e-06 -4.6625515e-07 -3.2488469e-06 -6.7719687e-09 -0.0065497677 0 1430800 -0.0065497709 -0.0065497709 -1.2236457e-06 -4.6041867e-07 -3.2051608e-06 -5.3577151e-09 -0.0065497709 0 1430900 -0.0065497741 -0.0065497741 -1.2070225e-06 -4.5469389e-07 -3.1623027e-06 -4.0710284e-09 -0.0065497741 0 1431000 -0.0065497772 -0.0065497772 -1.1907456e-06 -4.4907811e-07 -3.1202548e-06 -2.9037499e-09 -0.0065497772 0 1431100 -0.0065497803 -0.0065497803 -1.1748056e-06 -4.4356867e-07 -3.0789999e-06 -1.8482165e-09 -0.0065497803 0 1431200 -0.0065497833 -0.0065497833 -1.1591937e-06 -4.3816306e-07 -3.0385209e-06 -8.9715858e-10 -0.0065497833 0 1431300 -0.0065497863 -0.0065497863 -1.1439013e-06 -4.3285874e-07 -2.9988013e-06 -4.3738307e-11 -0.0065497863 0 1431400 -0.0065497893 -0.0065497893 -1.1289199e-06 -4.2765331e-07 -2.9598249e-06 7.1852623e-10 -0.0065497893 0 1431500 -0.0065497922 -0.0065497922 -1.1142415e-06 -4.2254444e-07 -2.9215757e-06 1.3957312e-09 -0.0065497922 0 1431600 -0.0065497951 -0.0065497951 -1.0998582e-06 -4.1752985e-07 -2.8840383e-06 1.993644e-09 -0.0065497951 0 1431700 -0.006549798 -0.006549798 -1.0857623e-06 -4.1260729e-07 -2.8471974e-06 2.5177044e-09 -0.006549798 0 1431800 -0.0065498008 -0.0065498008 -1.0719466e-06 -4.0777463e-07 -2.8110382e-06 2.9730329e-09 -0.0065498008 0 1431900 -0.0065498036 -0.0065498036 -1.0584038e-06 -4.0302976e-07 -2.7755461e-06 3.3644837e-09 -0.0065498036 0 1432000 -0.0065498063 -0.0065498063 -1.045127e-06 -3.9837065e-07 -2.740707e-06 3.6966083e-09 -0.0065498063 0 1432100 -0.0065498091 -0.0065498091 -1.0321095e-06 -3.9379531e-07 -2.7065069e-06 3.9736968e-09 -0.0065498091 0 1432200 -0.0065498117 -0.0065498117 -1.0193447e-06 -3.8930181e-07 -2.6729322e-06 4.1997977e-09 -0.0065498117 0 1432300 -0.0065498144 -0.0065498144 -1.0068264e-06 -3.8488829e-07 -2.6399696e-06 4.3787505e-09 -0.0065498144 0 1432400 -0.006549817 -0.006549817 -9.9454832e-07 -3.8055291e-07 -2.6076062e-06 4.5141152e-09 -0.006549817 0 1432500 -0.0065498196 -0.0065498196 -9.8250456e-07 -3.7629388e-07 -2.5758291e-06 4.609303e-09 -0.0065498196 0 1432600 -0.0065498222 -0.0065498222 -9.7068934e-07 -3.7210951e-07 -2.544626e-06 4.6674755e-09 -0.0065498222 0 1432700 -0.0065498247 -0.0065498247 -9.5909702e-07 -3.6799807e-07 -2.5139846e-06 4.6916454e-09 -0.0065498247 0 1432800 -0.0065498273 -0.0065498273 -9.4772218e-07 -3.6395795e-07 -2.4838932e-06 4.6846127e-09 -0.0065498273 0 1432900 -0.0065498298 -0.0065498298 -9.3655951e-07 -3.5998755e-07 -2.45434e-06 4.6490141e-09 -0.0065498298 0 1433000 -0.0065498322 -0.0065498322 -9.2560387e-07 -3.5608533e-07 -2.4253137e-06 4.5873793e-09 -0.0065498322 0 1433033 -0.006549833 -0.006549833 -9.2203309e-07 -3.5481228e-07 -2.4158487e-06 4.5617167e-09 -0.006549833 0 Loop time of 43.5087 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654917233772 -0.00654983299319 -0.00654983301757 Force two-norm initial, final = 5.47928e-05 4.93779e-06 Force max component initial, final = 5.30537e-05 1.18057e-06 Final line search alpha, max atom move = 1 1.18057e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.906 | 38.906 | 38.906 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0136 | 1.0136 | 1.0136 | 0.0 | 2.33 Output | 0.019658 | 0.019658 | 0.019658 | 0.0 | 0.05 Modify | 0.051355 | 0.051355 | 0.051355 | 0.0 | 0.12 Other | | 3.519 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433033 -0.0065540877 -0.0065540877 -0.0061159677 0.00062388216 0.00079811038 -0.019769895 -0.0065540877 0 1433100 -0.0065541173 -0.0065541173 -5.6666362e-06 4.2962573e-05 2.4993427e-05 -8.4955909e-05 -0.0065541173 0 1433200 -0.0065541368 -0.0065541368 -5.0605292e-06 6.9656411e-08 -1.1165059e-05 -4.0861847e-06 -0.0065541368 0 1433300 -0.0065541557 -0.0065541557 -4.9305465e-06 4.5429777e-08 -1.0975091e-05 -3.8619781e-06 -0.0065541557 0 1433400 -0.006554174 -0.006554174 -4.8052113e-06 5.3129907e-08 -1.0783921e-05 -3.6848429e-06 -0.006554174 0 1433500 -0.0065541917 -0.0065541917 -4.6842869e-06 6.0220864e-08 -1.0596495e-05 -3.5165866e-06 -0.0065541917 0 1433600 -0.0065542089 -0.0065542089 -4.5675865e-06 6.6693939e-08 -1.0412712e-05 -3.3567415e-06 -0.0065542089 0 1433700 -0.0065542255 -0.0065542255 -4.4549324e-06 7.2587204e-08 -1.0232503e-05 -3.2048815e-06 -0.0065542255 0 1433800 -0.0065542416 -0.0065542416 -4.3461554e-06 7.7936646e-08 -1.00558e-05 -3.0606025e-06 -0.0065542416 0 1433900 -0.0065542573 -0.0065542573 -4.2410942e-06 8.2776225e-08 -9.8825377e-06 -2.9235211e-06 -0.0065542573 0 1434000 -0.0065542725 -0.0065542725 -4.1395953e-06 8.7137957e-08 -9.7126501e-06 -2.7932736e-06 -0.0065542725 0 1434100 -0.0065542872 -0.0065542872 -4.0415122e-06 9.1052077e-08 -9.5460737e-06 -2.6695148e-06 -0.0065542872 0 1434200 -0.0065543015 -0.0065543015 -3.9467053e-06 9.4547036e-08 -9.3827458e-06 -2.5519173e-06 -0.0065543015 0 1434300 -0.0065543154 -0.0065543154 -3.8550418e-06 9.7649719e-08 -9.2226049e-06 -2.4401701e-06 -0.0065543154 0 1434400 -0.0065543289 -0.0065543289 -3.7663945e-06 1.0038546e-07 -9.0655907e-06 -2.3339784e-06 -0.0065543289 0 1434500 -0.006554342 -0.006554342 -3.6806426e-06 1.0277815e-07 -8.9116439e-06 -2.2330621e-06 -0.006554342 0 1434600 -0.0065543547 -0.0065543547 -3.5976704e-06 1.0485031e-07 -8.7607062e-06 -2.1371554e-06 -0.0065543547 0 1434700 -0.0065543671 -0.0065543671 -3.5173678e-06 1.0662318e-07 -8.6127204e-06 -2.0460063e-06 -0.0065543671 0 1434800 -0.0065543792 -0.0065543792 -3.4396295e-06 1.0811679e-07 -8.4676303e-06 -1.9593751e-06 -0.0065543792 0 1434900 -0.006554391 -0.006554391 -3.3643551e-06 1.0934999e-07 -8.3253807e-06 -1.8770346e-06 -0.006554391 0 1435000 -0.0065544024 -0.0065544024 -3.2914486e-06 1.103406e-07 -8.1859174e-06 -1.798769e-06 -0.0065544024 0 1435100 -0.0065544136 -0.0065544136 -3.2208183e-06 1.1110535e-07 -8.0491868e-06 -1.7243733e-06 -0.0065544136 0 1435200 -0.0065544244 -0.0065544244 -3.1523766e-06 1.1166006e-07 -7.9151368e-06 -1.6536532e-06 -0.0065544244 0 1435300 -0.006554435 -0.006554435 -3.0860399e-06 1.1201959e-07 -7.7837156e-06 -1.5864238e-06 -0.006554435 0 1435400 -0.0065544453 -0.0065544453 -3.0217282e-06 1.1219795e-07 -7.6548726e-06 -1.5225099e-06 -0.0065544453 0 1435500 -0.0065544554 -0.0065544554 -2.9593648e-06 1.1220837e-07 -7.5285581e-06 -1.4617448e-06 -0.0065544554 0 1435600 -0.0065544653 -0.0065544653 -2.8988768e-06 1.1206325e-07 -7.4047231e-06 -1.4039705e-06 -0.0065544653 0 1435700 -0.0065544749 -0.0065544749 -2.840194e-06 1.117743e-07 -7.2833196e-06 -1.3490367e-06 -0.0065544749 0 1435800 -0.0065544842 -0.0065544842 -2.7832495e-06 1.113525e-07 -7.1643002e-06 -1.296801e-06 -0.0065544842 0 1435900 -0.0065544934 -0.0065544934 -2.7279793e-06 1.1080824e-07 -7.0476184e-06 -1.2471278e-06 -0.0065544934 0 1436000 -0.0065545024 -0.0065545024 -2.674322e-06 1.1015126e-07 -6.9332287e-06 -1.1998885e-06 -0.0065545024 0 1436100 -0.0065545111 -0.0065545111 -2.6222188e-06 1.093907e-07 -6.8210861e-06 -1.1549611e-06 -0.0065545111 0 1436200 -0.0065545197 -0.0065545197 -2.5716136e-06 1.085352e-07 -6.7111465e-06 -1.1122295e-06 -0.0065545197 0 1436300 -0.006554528 -0.006554528 -2.5224524e-06 1.0759283e-07 -6.6033665e-06 -1.0715835e-06 -0.006554528 0 1436400 -0.0065545362 -0.0065545362 -2.4746836e-06 1.065712e-07 -6.4977037e-06 -1.0329185e-06 -0.0065545362 0 1436500 -0.0065545442 -0.0065545442 -2.4282579e-06 1.0547745e-07 -6.3941161e-06 -9.9613504e-07 -0.0065545442 0 1436600 -0.0065545521 -0.0065545521 -2.3831277e-06 1.0431829e-07 -6.2925625e-06 -9.6113884e-07 -0.0065545521 0 1436700 -0.0065545598 -0.0065545598 -2.3392476e-06 1.031e-07 -6.1930027e-06 -9.2784016e-07 -0.0065545598 0 1436800 -0.0065545673 -0.0065545673 -2.2965741e-06 1.0182848e-07 -6.095397e-06 -8.9615387e-07 -0.0065545673 0 1436900 -0.0065545747 -0.0065545747 -2.2550654e-06 1.0050926e-07 -5.9997063e-06 -8.6599906e-07 -0.0065545747 0 1437000 -0.0065545819 -0.0065545819 -2.2146812e-06 9.9147526e-08 -5.9058923e-06 -8.3729888e-07 -0.0065545819 0 1437100 -0.006554589 -0.006554589 -2.1753833e-06 9.7748125e-08 -5.8139176e-06 -8.0998036e-07 -0.006554589 0 1437200 -0.0065545959 -0.0065545959 -2.1371346e-06 9.63156e-08 -5.7237451e-06 -7.8397418e-07 -0.0065545959 0 1437300 -0.0065546028 -0.0065546028 -2.0998996e-06 9.4854206e-08 -5.6353386e-06 -7.5921447e-07 -0.0065546028 0 1437400 -0.0065546094 -0.0065546094 -2.0636444e-06 9.3367915e-08 -5.5486625e-06 -7.3563869e-07 -0.0065546094 0 1437500 -0.006554616 -0.006554616 -2.0283363e-06 9.1860432e-08 -5.4636819e-06 -7.1318741e-07 -0.006554616 0 1437600 -0.0065546225 -0.0065546225 -1.9939438e-06 9.033522e-08 -5.3803624e-06 -6.9180421e-07 -0.0065546225 0 1437700 -0.0065546288 -0.0065546288 -1.9604368e-06 8.8795527e-08 -5.2986704e-06 -6.7143545e-07 -0.0065546288 0 1437800 -0.006554635 -0.006554635 -1.9277862e-06 8.7244348e-08 -5.2185728e-06 -6.5203022e-07 -0.006554635 0 1437900 -0.0065546411 -0.0065546411 -1.8959643e-06 8.5684494e-08 -5.1400372e-06 -6.3354015e-07 -0.0065546411 0 1438000 -0.0065546471 -0.0065546471 -1.8649441e-06 8.4118581e-08 -5.0630318e-06 -6.1591927e-07 -0.0065546471 0 1438100 -0.006554653 -0.006554653 -1.8347e-06 8.254903e-08 -4.9875252e-06 -5.9912394e-07 -0.006554653 0 1438200 -0.0065546589 -0.0065546589 -1.8052072e-06 8.0978095e-08 -4.913487e-06 -5.831127e-07 -0.0065546589 0 1438300 -0.0065546646 -0.0065546646 -1.7764417e-06 7.9407867e-08 -4.8408869e-06 -5.6784616e-07 -0.0065546646 0 1438400 -0.0065546702 -0.0065546702 -1.7483807e-06 7.7840276e-08 -4.7696955e-06 -5.5328691e-07 -0.0065546702 0 1438500 -0.0065546757 -0.0065546757 -1.7210021e-06 7.6277114e-08 -4.699884e-06 -5.3939942e-07 -0.0065546757 0 1438600 -0.0065546811 -0.0065546811 -1.6942845e-06 7.4720052e-08 -4.6314238e-06 -5.2614991e-07 -0.0065546811 0 1438700 -0.0065546865 -0.0065546865 -1.6682077e-06 7.3170583e-08 -4.5642872e-06 -5.1350636e-07 -0.0065546865 0 1438800 -0.0065546918 -0.0065546918 -1.6427517e-06 7.1630131e-08 -4.4984469e-06 -5.0143828e-07 -0.0065546918 0 1438900 -0.006554697 -0.006554697 -1.6178976e-06 7.0099985e-08 -4.4338761e-06 -4.8991676e-07 -0.006554697 0 1439000 -0.0065547021 -0.0065547021 -1.5936272e-06 6.8581324e-08 -4.3705486e-06 -4.7891431e-07 -0.0065547021 0 1439100 -0.0065547071 -0.0065547071 -1.5699228e-06 6.707523e-08 -4.3084387e-06 -4.6840485e-07 -0.0065547071 0 1439200 -0.0065547121 -0.0065547121 -1.5467673e-06 6.5582696e-08 -4.2475211e-06 -4.5836357e-07 -0.0065547121 0 1439300 -0.006554717 -0.006554717 -1.5241445e-06 6.4104621e-08 -4.1877711e-06 -4.4876694e-07 -0.006554717 0 1439400 -0.0065547218 -0.0065547218 -1.5020385e-06 6.26418e-08 -4.1291646e-06 -4.395926e-07 -0.0065547218 0 1439500 -0.0065547265 -0.0065547265 -1.480434e-06 6.1195e-08 -4.0716777e-06 -4.3081932e-07 -0.0065547265 0 1439600 -0.0065547312 -0.0065547312 -1.4593164e-06 5.9764853e-08 -4.0152872e-06 -4.2242689e-07 -0.0065547312 0 1439700 -0.0065547358 -0.0065547358 -1.4386715e-06 5.8351975e-08 -3.9599702e-06 -4.143962e-07 -0.0065547358 0 1439800 -0.0065547404 -0.0065547404 -1.4184856e-06 5.6956879e-08 -3.9057045e-06 -4.0670902e-07 -0.0065547404 0 1439900 -0.0065547449 -0.0065547449 -1.3987454e-06 5.5580057e-08 -3.8524681e-06 -3.9934808e-07 -0.0065547449 0 1440000 -0.0065547493 -0.0065547493 -1.3794383e-06 5.4221891e-08 -3.8002397e-06 -3.9229698e-07 -0.0065547493 0 1440100 -0.0065547537 -0.0065547537 -1.3605518e-06 5.2882765e-08 -3.748998e-06 -3.8554014e-07 -0.0065547537 0 1440200 -0.006554758 -0.006554758 -1.3420742e-06 5.1562974e-08 -3.6987227e-06 -3.7906274e-07 -0.006554758 0 1440300 -0.0065547623 -0.0065547623 -1.3239938e-06 5.026278e-08 -3.6493934e-06 -3.7285074e-07 -0.0065547623 0 1440400 -0.0065547665 -0.0065547665 -1.3062997e-06 4.8982406e-08 -3.6009906e-06 -3.668908e-07 -0.0065547665 0 1440500 -0.0065547706 -0.0065547706 -1.288981e-06 4.7722033e-08 -3.5534947e-06 -3.6117023e-07 -0.0065547706 0 1440600 -0.0065547747 -0.0065547747 -1.2720274e-06 4.648179e-08 -3.5068869e-06 -3.5567701e-07 -0.0065547747 0 1440700 -0.0065547788 -0.0065547788 -1.2554288e-06 4.5261799e-08 -3.4611485e-06 -3.5039971e-07 -0.0065547788 0 1440800 -0.0065547828 -0.0065547828 -1.2391756e-06 4.4062137e-08 -3.4162615e-06 -3.4532749e-07 -0.0065547828 0 1440900 -0.0065547868 -0.0065547868 -1.2232584e-06 4.2882828e-08 -3.372208e-06 -3.4045004e-07 -0.0065547868 0 1441000 -0.0065547907 -0.0065547907 -1.2076681e-06 4.1723889e-08 -3.3289707e-06 -3.3575759e-07 -0.0065547907 0 1441100 -0.0065547945 -0.0065547945 -1.192396e-06 4.0585323e-08 -3.2865323e-06 -3.3124085e-07 -0.0065547945 0 1441200 -0.0065547983 -0.0065547983 -1.1774334e-06 3.9467083e-08 -3.2448763e-06 -3.2689102e-07 -0.0065547983 0 1441300 -0.0065548021 -0.0065548021 -1.1627723e-06 3.8369117e-08 -3.2039863e-06 -3.226997e-07 -0.0065548021 0 1441400 -0.0065548058 -0.0065548058 -1.1484047e-06 3.7291332e-08 -3.1638463e-06 -3.1865899e-07 -0.0065548058 0 1441500 -0.0065548095 -0.0065548095 -1.1343227e-06 3.6233658e-08 -3.1244406e-06 -3.1476131e-07 -0.0065548095 0 1441600 -0.0065548132 -0.0065548132 -1.1205191e-06 3.5195957e-08 -3.0857538e-06 -3.1099952e-07 -0.0065548132 0 1441700 -0.0065548168 -0.0065548168 -1.1069866e-06 3.4178101e-08 -3.047771e-06 -3.0736683e-07 -0.0065548168 0 1441800 -0.0065548204 -0.0065548204 -1.0937181e-06 3.3179942e-08 -3.0104774e-06 -3.038568e-07 -0.0065548204 0 1441900 -0.0065548239 -0.0065548239 -1.0807069e-06 3.2201326e-08 -2.9738587e-06 -3.0046327e-07 -0.0065548239 0 1442000 -0.0065548274 -0.0065548274 -1.0679464e-06 3.1242082e-08 -2.9379008e-06 -2.9718048e-07 -0.0065548274 0 1442100 -0.0065548308 -0.0065548308 -1.0554302e-06 3.0302027e-08 -2.9025899e-06 -2.940029e-07 -0.0065548308 0 1442200 -0.0065548342 -0.0065548342 -1.0431523e-06 2.9380955e-08 -2.8679125e-06 -2.9092529e-07 -0.0065548342 0 1442300 -0.0065548376 -0.0065548376 -1.0311065e-06 2.8478681e-08 -2.8338554e-06 -2.8794269e-07 -0.0065548376 0 1442400 -0.006554841 -0.006554841 -1.019287e-06 2.7594977e-08 -2.8004057e-06 -2.850504e-07 -0.006554841 0 1442500 -0.0065548443 -0.0065548443 -1.0076883e-06 2.6729635e-08 -2.7675507e-06 -2.8224393e-07 -0.0065548443 0 1442600 -0.0065548475 -0.0065548475 -9.9630495e-07 2.5882422e-08 -2.7352782e-06 -2.7951907e-07 -0.0065548475 0 1442700 -0.0065548508 -0.0065548508 -9.8513154e-07 2.5053113e-08 -2.703576e-06 -2.7687178e-07 -0.0065548508 0 1442800 -0.006554854 -0.006554854 -9.7416297e-07 2.4241476e-08 -2.6724322e-06 -2.7429822e-07 -0.006554854 0 1442900 -0.0065548572 -0.0065548572 -9.6339427e-07 2.3447258e-08 -2.6418352e-06 -2.7179483e-07 -0.0065548572 0 1443000 -0.0065548603 -0.0065548603 -9.5282059e-07 2.2670221e-08 -2.6117739e-06 -2.6935811e-07 -0.0065548603 0 1443033 -0.0065548613 -0.0065548613 -9.4937326e-07 2.2417525e-08 -2.6019692e-06 -2.6856808e-07 -0.0065548613 0 Loop time of 43.6055 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655408765981 -0.00655486131065 -0.00655486134184 Force two-norm initial, final = 5.42386e-05 5.58521e-06 Force max component initial, final = 5.22782e-05 1.32471e-06 Final line search alpha, max atom move = 1 1.32471e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.394 | 39.394 | 39.394 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8473 | 0.8473 | 0.8473 | 0.0 | 1.94 Output | 0.040054 | 0.040054 | 0.040054 | 0.0 | 0.09 Modify | 0.071894 | 0.071894 | 0.071894 | 0.0 | 0.16 Other | | 3.252 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443033 -0.0065591205 -0.0065591205 -0.0060200365 -4.9509094e-05 0.0012586899 -0.01926929 -0.0065591205 0 1443100 -0.0065591499 -0.0065591499 -5.1567456e-06 3.3330866e-05 3.5266855e-05 -8.4067958e-05 -0.0065591499 0 1443200 -0.0065591703 -0.0065591703 -4.609739e-06 1.6835903e-06 -1.071123e-05 -4.8015768e-06 -0.0065591703 0 1443300 -0.00655919 -0.00655919 -4.4917785e-06 1.6612121e-06 -1.0560855e-05 -4.5756929e-06 -0.00655919 0 1443400 -0.0065592092 -0.0065592092 -4.3780777e-06 1.642538e-06 -1.0381081e-05 -4.39569e-06 -0.0065592092 0 1443500 -0.0065592278 -0.0065592278 -4.2684474e-06 1.623625e-06 -1.0204715e-05 -4.2242522e-06 -0.0065592278 0 1443600 -0.0065592458 -0.0065592458 -4.1627137e-06 1.6045364e-06 -1.0031737e-05 -4.0609408e-06 -0.0065592458 0 1443700 -0.0065592633 -0.0065592633 -4.0607108e-06 1.5853045e-06 -9.8620822e-06 -3.9053546e-06 -0.0065592633 0 1443800 -0.0065592803 -0.0065592803 -3.9622808e-06 1.5659595e-06 -9.695689e-06 -3.7571129e-06 -0.0065592803 0 1443900 -0.0065592968 -0.0065592968 -3.8672733e-06 1.5465295e-06 -9.5324957e-06 -3.6158539e-06 -0.0065592968 0 1444000 -0.0065593129 -0.0065593129 -3.7755452e-06 1.5270408e-06 -9.3724421e-06 -3.4812344e-06 -0.0065593129 0 1444100 -0.0065593285 -0.0065593285 -3.6869599e-06 1.5075178e-06 -9.2154694e-06 -3.3529282e-06 -0.0065593285 0 1444200 -0.0065593437 -0.0065593437 -3.6013873e-06 1.4879832e-06 -9.0615196e-06 -3.2306255e-06 -0.0065593437 0 1444300 -0.0065593584 -0.0065593584 -3.5187033e-06 1.4684581e-06 -8.910536e-06 -3.114032e-06 -0.0065593584 0 1444400 -0.0065593728 -0.0065593728 -3.4387895e-06 1.4489623e-06 -8.7624627e-06 -3.0028682e-06 -0.0065593728 0 1444500 -0.0065593868 -0.0065593868 -3.3615333e-06 1.4295138e-06 -8.617245e-06 -2.8968687e-06 -0.0065593868 0 1444600 -0.0065594005 -0.0065594005 -3.2868268e-06 1.4101297e-06 -8.4748291e-06 -2.795781e-06 -0.0065594005 0 1444700 -0.0065594137 -0.0065594137 -3.2145675e-06 1.3908254e-06 -8.3351623e-06 -2.6993655e-06 -0.0065594137 0 1444800 -0.0065594267 -0.0065594267 -3.1446571e-06 1.3716155e-06 -8.1981926e-06 -2.6073944e-06 -0.0065594267 0 1444900 -0.0065594393 -0.0065594393 -3.0770023e-06 1.3525133e-06 -8.063869e-06 -2.5196511e-06 -0.0065594393 0 1445000 -0.0065594517 -0.0065594517 -3.0115136e-06 1.3335309e-06 -7.9321415e-06 -2.4359302e-06 -0.0065594517 0 1445100 -0.0065594637 -0.0065594637 -2.9481056e-06 1.3146798e-06 -7.8029607e-06 -2.3560359e-06 -0.0065594637 0 1445200 -0.0065594754 -0.0065594754 -2.8866969e-06 1.2959702e-06 -7.6762783e-06 -2.2797826e-06 -0.0065594754 0 1445300 -0.0065594869 -0.0065594869 -2.8272096e-06 1.2774115e-06 -7.5520468e-06 -2.2069936e-06 -0.0065594869 0 1445400 -0.0065594981 -0.0065594981 -2.7695694e-06 1.2590125e-06 -7.4302194e-06 -2.1375011e-06 -0.0065594981 0 1445500 -0.0065595091 -0.0065595091 -2.7137049e-06 1.2407809e-06 -7.3107502e-06 -2.0711454e-06 -0.0065595091 0 1445600 -0.0065595198 -0.0065595198 -2.6595484e-06 1.2227238e-06 -7.1935939e-06 -2.007775e-06 -0.0065595198 0 1445700 -0.0065595302 -0.0065595302 -2.6070347e-06 1.2048478e-06 -7.0787063e-06 -1.9472455e-06 -0.0065595302 0 1445800 -0.0065595405 -0.0065595405 -2.5561017e-06 1.1871586e-06 -6.9660436e-06 -1.88942e-06 -0.0065595405 0 1445900 -0.0065595505 -0.0065595505 -2.5066899e-06 1.1696613e-06 -6.855563e-06 -1.834168e-06 -0.0065595505 0 1446000 -0.0065595603 -0.0065595603 -2.4587425e-06 1.1523605e-06 -6.7472224e-06 -1.7813655e-06 -0.0065595603 0 1446100 -0.0065595699 -0.0065595699 -2.4122049e-06 1.1352604e-06 -6.6409803e-06 -1.7308948e-06 -0.0065595699 0 1446200 -0.0065595793 -0.0065595793 -2.3670251e-06 1.1183645e-06 -6.536796e-06 -1.6826439e-06 -0.0065595793 0 1446300 -0.0065595885 -0.0065595885 -2.3231532e-06 1.1016759e-06 -6.4346294e-06 -1.636506e-06 -0.0065595885 0 1446400 -0.0065595975 -0.0065595975 -2.2805413e-06 1.0851973e-06 -6.3344413e-06 -1.59238e-06 -0.0065595975 0 1446500 -0.0065596064 -0.0065596064 -2.2391439e-06 1.0689308e-06 -6.2361931e-06 -1.5501694e-06 -0.0065596064 0 1446600 -0.006559615 -0.006559615 -2.198917e-06 1.0528785e-06 -6.1398467e-06 -1.5097826e-06 -0.006559615 0 1446700 -0.0065596235 -0.0065596235 -2.1598186e-06 1.0370416e-06 -6.0453648e-06 -1.4711325e-06 -0.0065596235 0 1446800 -0.0065596319 -0.0065596319 -2.1218085e-06 1.0214215e-06 -5.9527108e-06 -1.4341361e-06 -0.0065596319 0 1446900 -0.0065596401 -0.0065596401 -2.0848482e-06 1.0060189e-06 -5.8618487e-06 -1.3987146e-06 -0.0065596401 0 1447000 -0.0065596481 -0.0065596481 -2.0489006e-06 9.9083437e-07 -5.7727432e-06 -1.364793e-06 -0.0065596481 0 1447100 -0.006559656 -0.006559656 -2.0139304e-06 9.7586825e-07 -5.6853593e-06 -1.3323e-06 -0.006559656 0 1447200 -0.0065596638 -0.0065596638 -1.9799034e-06 9.6112052e-07 -5.5996631e-06 -1.3011677e-06 -0.0065596638 0 1447300 -0.0065596714 -0.0065596714 -1.9467872e-06 9.4659095e-07 -5.5156211e-06 -1.2713315e-06 -0.0065596714 0 1447400 -0.0065596789 -0.0065596789 -1.9145504e-06 9.3227912e-07 -5.4332002e-06 -1.2427301e-06 -0.0065596789 0 1447500 -0.0065596863 -0.0065596863 -1.8831629e-06 9.1818437e-07 -5.3523682e-06 -1.215305e-06 -0.0065596863 0 1447600 -0.0065596935 -0.0065596935 -1.8525961e-06 9.0430587e-07 -5.2730934e-06 -1.1890007e-06 -0.0065596935 0 1447700 -0.0065597006 -0.0065597006 -1.822822e-06 8.9064264e-07 -5.1953445e-06 -1.1637642e-06 -0.0065597006 0 1447800 -0.0065597076 -0.0065597076 -1.7938143e-06 8.7719347e-07 -5.1190911e-06 -1.1395454e-06 -0.0065597076 0 1447900 -0.0065597145 -0.0065597145 -1.7655474e-06 8.6395704e-07 -5.044303e-06 -1.1162962e-06 -0.0065597145 0 1448000 -0.0065597213 -0.0065597213 -1.7379967e-06 8.5093192e-07 -4.9709509e-06 -1.0939713e-06 -0.0065597213 0 1448100 -0.006559728 -0.006559728 -1.7111388e-06 8.3811651e-07 -4.8990057e-06 -1.0725272e-06 -0.006559728 0 1448200 -0.0065597346 -0.0065597346 -1.6849509e-06 8.2550913e-07 -4.8284391e-06 -1.0519227e-06 -0.0065597346 0 1448300 -0.0065597411 -0.0065597411 -1.6594113e-06 8.1310793e-07 -4.7592232e-06 -1.0321186e-06 -0.0065597411 0 1448400 -0.0065597474 -0.0065597474 -1.6344991e-06 8.0091104e-07 -4.6913308e-06 -1.0130775e-06 -0.0065597474 0 1448500 -0.0065597537 -0.0065597537 -1.6101941e-06 7.8891648e-07 -4.6247349e-06 -9.94764e-07 -0.0065597537 0 1448600 -0.0065597599 -0.0065597599 -1.5864771e-06 7.7712216e-07 -4.5594093e-06 -9.7714417e-07 -0.0065597599 0 1448700 -0.006559766 -0.006559766 -1.5633294e-06 7.6552595e-07 -4.4953281e-06 -9.6018588e-07 -0.006559766 0 1448800 -0.006559772 -0.006559772 -1.540733e-06 7.5412564e-07 -4.4324661e-06 -9.4385849e-07 -0.006559772 0 1448900 -0.006559778 -0.006559778 -1.5186708e-06 7.4291897e-07 -4.3707984e-06 -9.2813286e-07 -0.006559778 0 1449000 -0.0065597838 -0.0065597838 -1.4971261e-06 7.3190363e-07 -4.3103007e-06 -9.1298125e-07 -0.0065597838 0 1449100 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-0.0065599214 -0.0065599214 -1.0523688e-06 4.9112273e-07 -3.0060912e-06 -6.4213796e-07 -0.0065599214 0 1451900 -0.0065599256 -0.0065599256 -1.0407362e-06 4.8458174e-07 -2.9708223e-06 -6.3596811e-07 -0.0065599256 0 1452000 -0.0065599297 -0.0065599297 -1.0293229e-06 4.7815915e-07 -2.9361804e-06 -6.2994732e-07 -0.0065599297 0 1452100 -0.0065599338 -0.0065599338 -1.0181231e-06 4.7185284e-07 -2.9021526e-06 -6.2406946e-07 -0.0065599338 0 1452200 -0.0065599378 -0.0065599378 -1.0071314e-06 4.6566064e-07 -2.8687262e-06 -6.1832872e-07 -0.0065599378 0 1452300 -0.0065599418 -0.0065599418 -9.9634265e-07 4.5958044e-07 -2.8358889e-06 -6.1271955e-07 -0.0065599418 0 1452400 -0.0065599458 -0.0065599458 -9.8575164e-07 4.5361017e-07 -2.8036285e-06 -6.0723663e-07 -0.0065599458 0 1452500 -0.0065599497 -0.0065599497 -9.7535345e-07 4.4774776e-07 -2.7719332e-06 -6.0187493e-07 -0.0065599497 0 1452600 -0.0065599536 -0.0065599536 -9.6514327e-07 4.4199121e-07 -2.7407914e-06 -5.9662963e-07 -0.0065599536 0 1452700 -0.0065599575 -0.0065599575 -9.5511645e-07 4.3633851e-07 -2.7101917e-06 -5.9149616e-07 -0.0065599575 0 1452800 -0.0065599613 -0.0065599613 -9.4526848e-07 4.3078772e-07 -2.680123e-06 -5.8647012e-07 -0.0065599613 0 1452900 -0.0065599651 -0.0065599651 -9.35595e-07 4.2533687e-07 -2.6505745e-06 -5.8154736e-07 -0.0065599651 0 1453000 -0.0065599689 -0.0065599689 -9.2609173e-07 4.1998411e-07 -2.6215354e-06 -5.7672387e-07 -0.0065599689 0 1453033 -0.0065599701 -0.0065599701 -9.2299231e-07 4.1823889e-07 -2.6120626e-06 -5.7515325e-07 -0.0065599701 0 Loop time of 43.5713 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655912050211 -0.00655997005339 -0.00655997009067 Force two-norm initial, final = 5.30526e-05 6.10594e-06 Force max component initial, final = 5.09269e-05 1.42832e-06 Final line search alpha, max atom move = 1 1.42832e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.375 | 39.375 | 39.375 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.06 | 1.06 | 1.06 | 0.0 | 2.43 Output | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.05 Modify | 0.084133 | 0.084133 | 0.084133 | 0.0 | 0.19 Other | | 3.028 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453033 -0.0065636568 -0.0065636568 -0.0050914127 -0.00055234274 0.0023152164 -0.017037112 -0.0065636568 0 1453100 -0.0065636823 -0.0065636823 -4.1945645e-06 1.5676992e-05 4.8560363e-05 -7.6821049e-05 -0.0065636823 0 1453200 -0.0065637012 -0.0065637012 -3.7700563e-06 2.7769733e-06 -9.2092306e-06 -4.8779115e-06 -0.0065637012 0 1453300 -0.0065637196 -0.0065637196 -3.6742988e-06 2.7787209e-06 -9.1244404e-06 -4.6771767e-06 -0.0065637196 0 1453400 -0.0065637374 -0.0065637374 -3.5820454e-06 2.7407141e-06 -8.9699417e-06 -4.5169086e-06 -0.0065637374 0 1453500 -0.0065637548 -0.0065637548 -3.4931799e-06 2.7027586e-06 -8.8183206e-06 -4.3639778e-06 -0.0065637548 0 1453600 -0.0065637717 -0.0065637717 -3.4075545e-06 2.6650252e-06 -8.6696734e-06 -4.2180154e-06 -0.0065637717 0 1453700 -0.0065637881 -0.0065637881 -3.3250287e-06 2.6275372e-06 -8.5239417e-06 -4.0786815e-06 -0.0065637881 0 1453800 -0.006563804 -0.006563804 -3.2454684e-06 2.5903161e-06 -8.381068e-06 -3.9456532e-06 -0.006563804 0 1453900 -0.0065638196 -0.0065638196 -3.1687462e-06 2.5533813e-06 -8.240996e-06 -3.8186239e-06 -0.0065638196 0 1454000 -0.0065638347 -0.0065638347 -3.0947407e-06 2.5167508e-06 -8.1036704e-06 -3.6973024e-06 -0.0065638347 0 1454100 -0.0065638494 -0.0065638494 -3.0233362e-06 2.4804408e-06 -7.9690373e-06 -3.581412e-06 -0.0065638494 0 1454200 -0.0065638638 -0.0065638638 -2.9544225e-06 2.4444662e-06 -7.8370438e-06 -3.4706898e-06 -0.0065638638 0 1454300 -0.0065638778 -0.0065638778 -2.8878946e-06 2.4088404e-06 -7.7076379e-06 -3.3648862e-06 -0.0065638778 0 1454400 -0.0065638914 -0.0065638914 -2.8236525e-06 2.3735755e-06 -7.5807688e-06 -3.263764e-06 -0.0065638914 0 1454500 -0.0065639047 -0.0065639047 -2.7616007e-06 2.3386824e-06 -7.4563868e-06 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atom move = 1 1.47237e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.285 | 39.285 | 39.285 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0811 | 1.0811 | 1.0811 | 0.0 | 2.49 Output | 0.023683 | 0.023683 | 0.023683 | 0.0 | 0.05 Modify | 0.04748 | 0.04748 | 0.04748 | 0.0 | 0.11 Other | | 3.024 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463033 -0.0065680118 -0.0065680118 -0.0044647835 -0.0018127395 0.0028080661 -0.014389677 -0.0065680118 0 1463100 -0.0065680319 -0.0065680319 -3.1132227e-06 -7.828613e-06 6.2816858e-05 -6.4327913e-05 -0.0065680319 0 1463200 -0.0065680479 -0.0065680479 -2.7885463e-06 2.9370535e-06 -6.9279142e-06 -4.3747783e-06 -0.0065680479 0 1463300 -0.0065680634 -0.0065680634 -2.7196247e-06 2.9855551e-06 -6.9268766e-06 -4.2175527e-06 -0.0065680634 0 1463400 -0.0065680785 -0.0065680785 -2.6532408e-06 2.9415847e-06 -6.8090692e-06 -4.092238e-06 -0.0065680785 0 1463500 -0.0065680932 -0.0065680932 -2.5893621e-06 2.8977825e-06 -6.6933979e-06 -3.9724709e-06 -0.0065680932 0 1463600 -0.0065681075 -0.0065681075 -2.5278766e-06 2.8544477e-06 -6.5801e-06 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-0.0065684628 0 1467300 -0.0065684698 -0.0065684698 -1.27082e-06 1.6164692e-06 -3.6721989e-06 -1.7567302e-06 -0.0065684698 0 1467400 -0.0065684768 -0.0065684768 -1.2529444e-06 1.592416e-06 -3.6199128e-06 -1.7313364e-06 -0.0065684768 0 1467500 -0.0065684836 -0.0065684836 -1.2355441e-06 1.5687925e-06 -3.5686551e-06 -1.7067695e-06 -0.0065684836 0 1467600 -0.0065684904 -0.0065684904 -1.2186017e-06 1.5455925e-06 -3.5184041e-06 -1.6829936e-06 -0.0065684904 0 1467700 -0.0065684971 -0.0065684971 -1.2021011e-06 1.5228096e-06 -3.4691384e-06 -1.6599743e-06 -0.0065684971 0 1467800 -0.0065685036 -0.0065685036 -1.1860262e-06 1.5004374e-06 -3.4208368e-06 -1.6376792e-06 -0.0065685036 0 1467900 -0.0065685101 -0.0065685101 -1.1703621e-06 1.4784696e-06 -3.373479e-06 -1.616077e-06 -0.0065685101 0 1468000 -0.0065685166 -0.0065685166 -1.1550944e-06 1.4568998e-06 -3.3270447e-06 -1.5951382e-06 -0.0065685166 0 1468100 -0.0065685229 -0.0065685229 -1.140209e-06 1.4357218e-06 -3.2815144e-06 -1.5748346e-06 -0.0065685229 0 1468200 -0.0065685292 -0.0065685292 -1.1256929e-06 1.4149292e-06 -3.2368687e-06 -1.5551392e-06 -0.0065685292 0 1468300 -0.0065685354 -0.0065685354 -1.1115332e-06 1.3945157e-06 -3.1930888e-06 -1.5360265e-06 -0.0065685354 0 1468400 -0.0065685415 -0.0065685415 -1.0977177e-06 1.3744751e-06 -3.1501562e-06 -1.517472e-06 -0.0065685415 0 1468500 -0.0065685476 -0.0065685476 -1.0842347e-06 1.3548011e-06 -3.1080529e-06 -1.4994525e-06 -0.0065685476 0 1468600 -0.0065685535 -0.0065685535 -1.0710731e-06 1.3354876e-06 -3.0667612e-06 -1.4819457e-06 -0.0065685535 0 1468700 -0.0065685594 -0.0065685594 -1.0582219e-06 1.3165285e-06 -3.0262637e-06 -1.4649305e-06 -0.0065685594 0 1468800 -0.0065685653 -0.0065685653 -1.0456709e-06 1.2979175e-06 -2.9865435e-06 -1.4483867e-06 -0.0065685653 0 1468900 -0.0065685711 -0.0065685711 -1.0334102e-06 1.2796488e-06 -2.9475842e-06 -1.4322951e-06 -0.0065685711 0 1469000 -0.0065685768 -0.0065685768 -1.0214301e-06 1.2617163e-06 -2.9093693e-06 -1.4166374e-06 -0.0065685768 0 1469100 -0.0065685825 -0.0065685825 -1.0097216e-06 1.2441141e-06 -2.8718831e-06 -1.4013959e-06 -0.0065685825 0 1469200 -0.0065685881 -0.0065685881 -9.9827593e-07 1.2268363e-06 -2.83511e-06 -1.3865541e-06 -0.0065685881 0 1469300 -0.0065685936 -0.0065685936 -9.8708455e-07 1.2098772e-06 -2.7990348e-06 -1.372096e-06 -0.0065685936 0 1469400 -0.0065685991 -0.0065685991 -9.7613938e-07 1.1932309e-06 -2.7636426e-06 -1.3580064e-06 -0.0065685991 0 1469500 -0.0065686045 -0.0065686045 -9.6543264e-07 1.1768918e-06 -2.7289189e-06 -1.3442708e-06 -0.0065686045 0 1469600 -0.0065686099 -0.0065686099 -9.5495682e-07 1.1608543e-06 -2.6948494e-06 -1.3308754e-06 -0.0065686099 0 1469700 -0.0065686152 -0.0065686152 -9.4470472e-07 1.1451129e-06 -2.6614202e-06 -1.3178069e-06 -0.0065686152 0 1469800 -0.0065686205 -0.0065686205 -9.3466941e-07 1.129662e-06 -2.6286176e-06 -1.3050527e-06 -0.0065686205 0 1469900 -0.0065686257 -0.0065686257 -9.2484424e-07 1.1144964e-06 -2.5964283e-06 -1.2926008e-06 -0.0065686257 0 1470000 -0.0065686309 -0.0065686309 -9.1522278e-07 1.0996106e-06 -2.5648393e-06 -1.2804397e-06 -0.0065686309 0 1470100 -0.006568636 -0.006568636 -9.0579886e-07 1.0849994e-06 -2.5338377e-06 -1.2685583e-06 -0.006568636 0 1470200 -0.0065686411 -0.0065686411 -8.9656656e-07 1.0706577e-06 -2.5034111e-06 -1.2569463e-06 -0.0065686411 0 1470300 -0.0065686461 -0.0065686461 -8.8752015e-07 1.0565803e-06 -2.4735473e-06 -1.2455935e-06 -0.0065686461 0 1470400 -0.0065686511 -0.0065686511 -8.7865413e-07 1.0427623e-06 -2.4442342e-06 -1.2344904e-06 -0.0065686511 0 1470500 -0.006568656 -0.006568656 -8.699632e-07 1.0291986e-06 -2.4154603e-06 -1.2236279e-06 -0.006568656 0 1470600 -0.0065686609 -0.0065686609 -8.6144225e-07 1.0158844e-06 -2.387214e-06 -1.2129972e-06 -0.0065686609 0 1470700 -0.0065686658 -0.0065686658 -8.5308636e-07 1.0028149e-06 -2.3594841e-06 -1.2025899e-06 -0.0065686658 0 1470800 -0.0065686706 -0.0065686706 -8.448908e-07 9.8998534e-07 -2.3322597e-06 -1.192398e-06 -0.0065686706 0 1470900 -0.0065686754 -0.0065686754 -8.36851e-07 9.7739113e-07 -2.3055302e-06 -1.1824139e-06 -0.0065686754 0 1471000 -0.0065686801 -0.0065686801 -8.2896253e-07 9.6502767e-07 -2.2792849e-06 -1.1726303e-06 -0.0065686801 0 1471100 -0.0065686848 -0.0065686848 -8.2122117e-07 9.5289047e-07 -2.2535137e-06 -1.1630403e-06 -0.0065686848 0 1471200 -0.0065686894 -0.0065686894 -8.136228e-07 9.409751e-07 -2.2282066e-06 -1.153637e-06 -0.0065686894 0 1471300 -0.006568694 -0.006568694 -8.0616348e-07 9.2927723e-07 -2.2033536e-06 -1.1444141e-06 -0.006568694 0 1471400 -0.0065686986 -0.0065686986 -7.988394e-07 9.1779257e-07 -2.1789453e-06 -1.1353654e-06 -0.0065686986 0 1471500 -0.0065687031 -0.0065687031 -7.9164687e-07 9.0651694e-07 -2.1549723e-06 -1.1264852e-06 -0.0065687031 0 1471600 -0.0065687076 -0.0065687076 -7.8458233e-07 8.9544621e-07 -2.1314254e-06 -1.1177678e-06 -0.0065687076 0 1471700 -0.0065687121 -0.0065687121 -7.7764236e-07 8.8457633e-07 -2.1082956e-06 -1.1092078e-06 -0.0065687121 0 1471800 -0.0065687165 -0.0065687165 -7.7082363e-07 8.7390332e-07 -2.0855741e-06 -1.1008001e-06 -0.0065687165 0 1471900 -0.0065687209 -0.0065687209 -7.6412295e-07 8.6342327e-07 -2.0632524e-06 -1.0925397e-06 -0.0065687209 0 1472000 -0.0065687253 -0.0065687253 -7.5753723e-07 8.5313235e-07 -2.0413221e-06 -1.0844219e-06 -0.0065687253 0 1472100 -0.0065687296 -0.0065687296 -7.5106347e-07 8.4302679e-07 -2.019775e-06 -1.0764422e-06 -0.0065687296 0 1472200 -0.0065687339 -0.0065687339 -7.4469878e-07 8.3310289e-07 -1.9986029e-06 -1.0685963e-06 -0.0065687339 0 1472300 -0.0065687381 -0.0065687381 -7.3844038e-07 8.2335703e-07 -1.9777982e-06 -1.06088e-06 -0.0065687381 0 1472400 -0.0065687424 -0.0065687424 -7.3228555e-07 8.1378565e-07 -1.9573531e-06 -1.0532892e-06 -0.0065687424 0 1472500 -0.0065687466 -0.0065687466 -7.2623169e-07 8.0438524e-07 -1.9372601e-06 -1.0458203e-06 -0.0065687466 0 1472600 -0.0065687507 -0.0065687507 -7.2027627e-07 7.951524e-07 -1.9175118e-06 -1.0384694e-06 -0.0065687507 0 1472700 -0.0065687549 -0.0065687549 -7.1441684e-07 7.8608376e-07 -1.8981012e-06 -1.0312331e-06 -0.0065687549 0 1472800 -0.006568759 -0.006568759 -7.0865104e-07 7.77176e-07 -1.8790211e-06 -1.0241081e-06 -0.006568759 0 1472900 -0.006568763 -0.006568763 -7.0297657e-07 7.6842592e-07 -1.8602647e-06 -1.017091e-06 -0.006568763 0 1473000 -0.0065687671 -0.0065687671 -6.9739122e-07 7.5983032e-07 -1.8418252e-06 -1.0101787e-06 -0.0065687671 0 1473033 -0.0065687684 -0.0065687684 -6.9556724e-07 7.5702715e-07 -1.8358087e-06 -1.0079202e-06 -0.0065687684 0 Loop time of 43.5462 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656801178679 -0.00656876837623 -0.00656876841646 Force two-norm initial, final = 4.10517e-05 6.34236e-06 Force max component initial, final = 3.79932e-05 1.41214e-06 Final line search alpha, max atom move = 1 1.41214e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.171 | 39.171 | 39.171 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98338 | 0.98338 | 0.98338 | 0.0 | 2.26 Output | 0.023844 | 0.023844 | 0.023844 | 0.0 | 0.05 Modify | 0.084272 | 0.084272 | 0.084272 | 0.0 | 0.19 Other | | 3.284 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473033 -0.0065713097 -0.0065713097 -0.0034218523 -0.0031717456 0.0039023002 -0.010996111 -0.0065713097 0 1473100 -0.0065713239 -0.0065713239 -1.9558601e-06 -4.0841122e-05 8.3794281e-05 -4.882074e-05 -0.0065713239 0 1473200 -0.0065713351 -0.0065713351 -1.7528962e-06 1.9904019e-06 -3.9984717e-06 -3.2506187e-06 -0.0065713351 0 1473300 -0.0065713461 -0.0065713461 -1.7136243e-06 2.1241521e-06 -4.1129613e-06 -3.1520639e-06 -0.0065713461 0 1473400 -0.0065713569 -0.0065713569 -1.6757301e-06 2.090944e-06 -4.0429815e-06 -3.075153e-06 -0.0065713569 0 1473500 -0.0065713674 -0.0065713674 -1.6392862e-06 2.0577177e-06 -3.9740694e-06 -3.001507e-06 -0.0065713674 0 1473600 -0.0065713776 -0.0065713776 -1.6042261e-06 2.0249607e-06 -3.9066696e-06 -2.9309694e-06 -0.0065713776 0 1473700 -0.0065713877 -0.0065713877 -1.5704864e-06 1.9926766e-06 -3.8407471e-06 -2.8633886e-06 -0.0065713877 0 1473800 -0.0065713975 -0.0065713975 -1.5380066e-06 1.9608672e-06 -3.7762664e-06 -2.7986207e-06 -0.0065713975 0 1473900 -0.0065714071 -0.0065714071 -1.5067297e-06 1.9295334e-06 -3.7131929e-06 -2.7365294e-06 -0.0065714071 0 1474000 -0.0065714166 -0.0065714166 -1.4766009e-06 1.8986755e-06 -3.6514931e-06 -2.6769852e-06 -0.0065714166 0 1474100 -0.0065714258 -0.0065714258 -1.4475686e-06 1.8682933e-06 -3.5911342e-06 -2.6198651e-06 -0.0065714258 0 1474200 -0.0065714349 -0.0065714349 -1.4195836e-06 1.8383861e-06 -3.5320843e-06 -2.5650527e-06 -0.0065714349 0 1474300 -0.0065714438 -0.0065714438 -1.392599e-06 1.8089524e-06 -3.4743124e-06 -2.5124371e-06 -0.0065714438 0 1474400 -0.0065714525 -0.0065714525 -1.3665704e-06 1.7799906e-06 -3.4177883e-06 -2.4619135e-06 -0.0065714525 0 1474500 -0.006571461 -0.006571461 -1.3414553e-06 1.7514986e-06 -3.3624825e-06 -2.413382e-06 -0.006571461 0 1474600 -0.0065714694 -0.0065714694 -1.3172136e-06 1.7234736e-06 -3.3083664e-06 -2.366748e-06 -0.0065714694 0 1474700 -0.0065714777 -0.0065714777 -1.2938068e-06 1.6959129e-06 -3.2554119e-06 -2.3219216e-06 -0.0065714777 0 1474800 -0.0065714858 -0.0065714858 -1.2711987e-06 1.6688132e-06 -3.2035918e-06 -2.2788175e-06 -0.0065714858 0 1474900 -0.0065714937 -0.0065714937 -1.2493544e-06 1.6421709e-06 -3.1528795e-06 -2.2373546e-06 -0.0065714937 0 1475000 -0.0065715016 -0.0065715016 -1.2282409e-06 1.6159822e-06 -3.103249e-06 -2.197456e-06 -0.0065715016 0 1475100 -0.0065715093 -0.0065715093 -1.2078269e-06 1.5902431e-06 -3.0546753e-06 -2.1590485e-06 -0.0065715093 0 1475200 -0.0065715168 -0.0065715168 -1.1880824e-06 1.5649491e-06 -3.0071335e-06 -2.1220627e-06 -0.0065715168 0 1475300 -0.0065715243 -0.0065715243 -1.1689788e-06 1.5400958e-06 -2.9605997e-06 -2.0864326e-06 -0.0065715243 0 1475400 -0.0065715316 -0.0065715316 -1.1504892e-06 1.5156785e-06 -2.9150505e-06 -2.0520955e-06 -0.0065715316 0 1475500 -0.0065715388 -0.0065715388 -1.1325875e-06 1.4916923e-06 -2.8704629e-06 -2.0189919e-06 -0.0065715388 0 1475600 -0.0065715459 -0.0065715459 -1.1152493e-06 1.4681322e-06 -2.8268147e-06 -1.9870652e-06 -0.0065715459 0 1475700 -0.0065715529 -0.0065715529 -1.0984509e-06 1.444993e-06 -2.7840842e-06 -1.9562617e-06 -0.0065715529 0 1475800 -0.0065715598 -0.0065715598 -1.0821702e-06 1.4222695e-06 -2.74225e-06 -1.92653e-06 -0.0065715598 0 1475900 -0.0065715667 -0.0065715667 -1.0663857e-06 1.3999563e-06 -2.7012916e-06 -1.8978218e-06 -0.0065715667 0 1476000 -0.0065715734 -0.0065715734 -1.0510771e-06 1.378048e-06 -2.6611886e-06 -1.8700908e-06 -0.0065715734 0 1476100 -0.00657158 -0.00657158 -1.0362251e-06 1.356539e-06 -2.6219214e-06 -1.843293e-06 -0.00657158 0 1476200 -0.0065715865 -0.0065715865 -1.0218112e-06 1.3354237e-06 -2.5834707e-06 -1.8173867e-06 -0.0065715865 0 1476300 -0.0065715929 -0.0065715929 -1.0078179e-06 1.3146965e-06 -2.5458178e-06 -1.7923323e-06 -0.0065715929 0 1476400 -0.0065715993 -0.0065715993 -9.9422814e-07 1.2943516e-06 -2.5089443e-06 -1.7680918e-06 -0.0065715993 0 1476500 -0.0065716056 -0.0065716056 -9.8102608e-07 1.2743835e-06 -2.4728323e-06 -1.7446294e-06 -0.0065716056 0 1476600 -0.0065716118 -0.0065716118 -9.6819637e-07 1.2547862e-06 -2.4374643e-06 -1.721911e-06 -0.0065716118 0 1476700 -0.0065716179 -0.0065716179 -9.5572441e-07 1.2355541e-06 -2.4028234e-06 -1.6999039e-06 -0.0065716179 0 1476800 -0.0065716239 -0.0065716239 -9.4359627e-07 1.2166814e-06 -2.3688928e-06 -1.6785774e-06 -0.0065716239 0 1476900 -0.0065716299 -0.0065716299 -9.3179863e-07 1.1981624e-06 -2.3356564e-06 -1.6579018e-06 -0.0065716299 0 1477000 -0.0065716358 -0.0065716358 -9.2031879e-07 1.1799912e-06 -2.3030983e-06 -1.6378493e-06 -0.0065716358 0 1477100 -0.0065716416 -0.0065716416 -9.0914461e-07 1.1621622e-06 -2.271203e-06 -1.618393e-06 -0.0065716416 0 1477200 -0.0065716474 -0.0065716474 -8.982645e-07 1.1446696e-06 -2.2399553e-06 -1.5995078e-06 -0.0065716474 0 1477300 -0.0065716531 -0.0065716531 -8.8766738e-07 1.1275077e-06 -2.2093406e-06 -1.5811693e-06 -0.0065716531 0 1477400 -0.0065716587 -0.0065716587 -8.7734265e-07 1.110671e-06 -2.1793443e-06 -1.5633546e-06 -0.0065716587 0 1477500 -0.0065716643 -0.0065716643 -8.6728023e-07 1.0941536e-06 -2.1499526e-06 -1.5460417e-06 -0.0065716643 0 1477600 -0.0065716698 -0.0065716698 -8.5747042e-07 1.0779501e-06 -2.1211516e-06 -1.5292098e-06 -0.0065716698 0 1477700 -0.0065716753 -0.0065716753 -8.4790397e-07 1.0620549e-06 -2.0929279e-06 -1.512839e-06 -0.0065716753 0 1477800 -0.0065716807 -0.0065716807 -8.3857202e-07 1.0464626e-06 -2.0652684e-06 -1.4969103e-06 -0.0065716807 0 1477900 -0.006571686 -0.006571686 -8.2946614e-07 1.0311676e-06 -2.0381603e-06 -1.4814057e-06 -0.006571686 0 1478000 -0.0065716913 -0.0065716913 -8.2057823e-07 1.0161645e-06 -2.0115913e-06 -1.466308e-06 -0.0065716913 0 1478100 -0.0065716965 -0.0065716965 -8.1190053e-07 1.0014481e-06 -1.985549e-06 -1.4516007e-06 -0.0065716965 0 1478200 -0.0065717017 -0.0065717017 -8.0342562e-07 9.8701302e-07 -1.9600215e-06 -1.4372684e-06 -0.0065717017 0 1478300 -0.0065717068 -0.0065717068 -7.9514641e-07 9.7285405e-07 -1.9349974e-06 -1.4232959e-06 -0.0065717068 0 1478400 -0.0065717119 -0.0065717119 -7.8705611e-07 9.5896603e-07 -1.9104651e-06 -1.4096693e-06 -0.0065717119 0 1478500 -0.006571717 -0.006571717 -7.791482e-07 9.4534384e-07 -1.8864136e-06 -1.3963748e-06 -0.006571717 0 1478600 -0.006571722 -0.006571722 -7.7141644e-07 9.3198248e-07 -1.8628322e-06 -1.3833996e-06 -0.006571722 0 1478700 -0.0065717269 -0.0065717269 -7.6385487e-07 9.1887695e-07 -1.8397102e-06 -1.3707314e-06 -0.0065717269 0 1478800 -0.0065717318 -0.0065717318 -7.5645775e-07 9.0602237e-07 -1.8170373e-06 -1.3583583e-06 -0.0065717318 0 1478900 -0.0065717946 -0.0065717946 -7.8484999e-07 4.264265e-06 -5.9016135e-06 -7.1720151e-07 -0.0065717946 0 1479000 -0.0065717994 -0.0065717994 -7.4466527e-07 8.9902116e-07 -1.7977317e-06 -1.3352853e-06 -0.0065717994 0 1479100 -0.0065718621 -0.0065718621 -7.6207052e-07 3.7223669e-06 -5.184806e-06 -8.2377242e-07 -0.0065718621 0 1479200 -0.0065718669 -0.0065718669 -7.332658e-07 8.8089231e-07 -1.7675367e-06 -1.313153e-06 -0.0065718669 0 1479300 -0.0065718716 -0.0065718716 -7.2647984e-07 8.6043043e-07 -1.7378775e-06 -1.3019924e-06 -0.0065718716 0 1479400 -0.0065718763 -0.0065718763 -7.1983921e-07 8.4865197e-07 -1.7171215e-06 -1.2910481e-06 -0.0065718763 0 1479500 -0.0065718809 -0.0065718809 -7.1333357e-07 8.3712229e-07 -1.6967849e-06 -1.2803381e-06 -0.0065718809 0 1479600 -0.0065718855 -0.0065718855 -7.069586e-07 8.2581347e-07 -1.6768359e-06 -1.2698533e-06 -0.0065718855 0 1479700 -0.0065718901 -0.0065718901 -7.0071017e-07 8.1472106e-07 -1.657266e-06 -1.2595856e-06 -0.0065718901 0 1479800 -0.0065718946 -0.0065718946 -6.945843e-07 8.0384071e-07 -1.6380665e-06 -1.2495271e-06 -0.0065718946 0 1479900 -0.0065718991 -0.0065718991 -6.8857719e-07 7.9316818e-07 -1.6192293e-06 -1.2396704e-06 -0.0065718991 0 1480000 -0.0065719036 -0.0065719036 -6.8268516e-07 7.826993e-07 -1.6007464e-06 -1.2300084e-06 -0.0065719036 0 1480100 -0.006571908 -0.006571908 -6.7690472e-07 7.7242993e-07 -1.5826097e-06 -1.2205344e-06 -0.006571908 0 1480200 -0.0065719124 -0.0065719124 -6.7123246e-07 7.6235606e-07 -1.5648117e-06 -1.2112418e-06 -0.0065719124 0 1480300 -0.0065719167 -0.0065719167 -6.6566514e-07 7.524737e-07 -1.5473448e-06 -1.2021243e-06 -0.0065719167 0 1480400 -0.0065719211 -0.0065719211 -6.6019965e-07 7.4277895e-07 -1.5302017e-06 -1.1931762e-06 -0.0065719211 0 1480500 -0.0065719254 -0.0065719254 -6.5483298e-07 7.33268e-07 -1.5133752e-06 -1.1843917e-06 -0.0065719254 0 1480600 -0.0065719296 -0.0065719296 -6.4956222e-07 7.2393708e-07 -1.4968584e-06 -1.1757653e-06 -0.0065719296 0 1480700 -0.0065719338 -0.0065719338 -6.443846e-07 7.1478252e-07 -1.4806445e-06 -1.1672918e-06 -0.0065719338 0 1480800 -0.006571938 -0.006571938 -6.3929745e-07 7.0580068e-07 -1.4647267e-06 -1.1589664e-06 -0.006571938 0 1480900 -0.0065719422 -0.0065719422 -6.342982e-07 6.96988e-07 -1.4490985e-06 -1.1507841e-06 -0.0065719422 0 1481000 -0.0065719463 -0.0065719463 -6.2938435e-07 6.8834101e-07 -1.4337536e-06 -1.1427404e-06 -0.0065719463 0 1481100 -0.0065719504 -0.0065719504 -6.2455353e-07 6.7985628e-07 -1.4186858e-06 -1.134831e-06 -0.0065719504 0 1481200 -0.0065719545 -0.0065719545 -6.1980343e-07 6.7153047e-07 -1.403889e-06 -1.1270517e-06 -0.0065719545 0 1481300 -0.0065719586 -0.0065719586 -6.1513183e-07 6.6336028e-07 -1.3893573e-06 -1.1193984e-06 -0.0065719586 0 1481400 -0.0065719626 -0.0065719626 -6.105366e-07 6.5534248e-07 -1.375085e-06 -1.1118673e-06 -0.0065719626 0 1481500 -0.0065719666 -0.0065719666 -6.0601567e-07 6.4747392e-07 -1.3610662e-06 -1.1044547e-06 -0.0065719666 0 1481600 -0.0065719705 -0.0065719705 -6.0156706e-07 6.397515e-07 -1.3472956e-06 -1.0971571e-06 -0.0065719705 0 1481700 -0.0065719745 -0.0065719745 -5.9718886e-07 6.3217217e-07 -1.3337678e-06 -1.089971e-06 -0.0065719745 0 1481800 -0.0065719784 -0.0065719784 -5.9287921e-07 6.2473295e-07 -1.3204774e-06 -1.0828932e-06 -0.0065719784 0 1481900 -0.0065719823 -0.0065719823 -5.8863634e-07 6.1743093e-07 -1.3074194e-06 -1.0759206e-06 -0.0065719823 0 1482000 -0.0065719861 -0.0065719861 -5.8445851e-07 6.1026326e-07 -1.2945887e-06 -1.0690501e-06 -0.0065719861 0 1482100 -0.00657199 -0.00657199 -5.8034408e-07 6.0322711e-07 -1.2819804e-06 -1.0622789e-06 -0.00657199 0 1482200 -0.0065719938 -0.0065719938 -5.7629143e-07 5.9631976e-07 -1.2695898e-06 -1.0556043e-06 -0.0065719938 0 1482300 -0.0065719976 -0.0065719976 -5.7229902e-07 5.8953852e-07 -1.2574121e-06 -1.0490235e-06 -0.0065719976 0 1482400 -0.0065720013 -0.0065720013 -5.6836535e-07 5.8288074e-07 -1.2454428e-06 -1.0425339e-06 -0.0065720013 0 1482500 -0.0065720051 -0.0065720051 -5.6448897e-07 5.7634384e-07 -1.2336775e-06 -1.0361333e-06 -0.0065720051 0 1482600 -0.0065720088 -0.0065720088 -5.6066848e-07 5.6992532e-07 -1.2221117e-06 -1.0298191e-06 -0.0065720088 0 1482700 -0.0065720125 -0.0065720125 -5.5690253e-07 5.6362268e-07 -1.2107412e-06 -1.0235891e-06 -0.0065720125 0 1482800 -0.0065720162 -0.0065720162 -5.5318981e-07 5.5743351e-07 -1.1995619e-06 -1.0174411e-06 -0.0065720162 0 1482900 -0.0065720198 -0.0065720198 -5.4952907e-07 5.5135544e-07 -1.1885696e-06 -1.011373e-06 -0.0065720198 0 1483000 -0.0065720234 -0.0065720234 -5.4591907e-07 5.4538613e-07 -1.1777605e-06 -1.0053828e-06 -0.0065720234 0 1483033 -0.0065720246 -0.0065720246 -5.447387e-07 5.4343975e-07 -1.174233e-06 -1.0034228e-06 -0.0065720246 0 Loop time of 43.5759 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657130969114 -0.00657202458776 -0.00657202462384 Force two-norm initial, final = 3.36737e-05 6.00657e-06 Force max component initial, final = 2.90224e-05 1.28049e-06 Final line search alpha, max atom move = 1 1.28049e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.119 | 39.119 | 39.119 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95496 | 0.95496 | 0.95496 | 0.0 | 2.19 Output | 0.0033002 | 0.0033002 | 0.0033002 | 0.0 | 0.01 Modify | 0.088106 | 0.088106 | 0.088106 | 0.0 | 0.20 Other | | 3.41 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483033 -0.006573341 -0.006573341 -0.0017340967 -0.0040406499 0.0050031366 -0.0061647766 -0.006573341 0 1483100 -0.0065733494 -0.0065733494 -9.8281804e-07 -7.2528562e-05 9.7925592e-05 -2.8345484e-05 -0.0065733494 0 1483200 -0.0065733558 -0.0065733558 -9.1639266e-07 5.0880775e-07 -1.3488022e-06 -1.9091835e-06 -0.0065733558 0 1483300 -0.0065733621 -0.0065733621 -9.0130277e-07 7.2884606e-07 -1.5657537e-06 -1.8670007e-06 -0.0065733621 0 1483400 -0.0065733684 -0.0065733684 -8.8659888e-07 7.1683382e-07 -1.5409119e-06 -1.8357185e-06 -0.0065733684 0 1483500 -0.0065733745 -0.0065733745 -8.7242819e-07 7.0437493e-07 -1.516018e-06 -1.8056415e-06 -0.0065733745 0 1483600 -0.0065733805 -0.0065733805 -8.5876616e-07 6.9212625e-07 -1.491709e-06 -1.7767157e-06 -0.0065733805 0 1483700 -0.0065733864 -0.0065733864 -8.4558904e-07 6.800886e-07 -1.4679706e-06 -1.7488851e-06 -0.0065733864 0 1483800 -0.0065733922 -0.0065733922 -8.328743e-07 6.6826075e-07 -1.4447873e-06 -1.7220963e-06 -0.0065733922 0 1483900 -0.006573398 -0.006573398 -8.2060059e-07 6.5664133e-07 -1.4221439e-06 -1.6962992e-06 -0.006573398 0 1484000 -0.0065734036 -0.0065734036 -8.0874762e-07 6.4522877e-07 -1.4000259e-06 -1.6714457e-06 -0.0065734036 0 1484100 -0.0065734092 -0.0065734092 -7.9729614e-07 6.3402134e-07 -1.3784189e-06 -1.6474908e-06 -0.0065734092 0 1484200 -0.0065734147 -0.0065734147 -7.8622789e-07 6.2301719e-07 -1.3573093e-06 -1.6243915e-06 -0.0065734147 0 1484300 -0.0065734202 -0.0065734202 -7.7552551e-07 6.1221435e-07 -1.3366838e-06 -1.6021071e-06 -0.0065734202 0 1484400 -0.0065734255 -0.0065734255 -7.6517254e-07 6.0161073e-07 -1.3165294e-06 -1.5805989e-06 -0.0065734255 0 1484500 -0.0065734308 -0.0065734308 -7.5515335e-07 5.9120413e-07 -1.2968336e-06 -1.5598306e-06 -0.0065734308 0 1484600 -0.0065734361 -0.0065734361 -7.4545307e-07 5.8099228e-07 -1.2775842e-06 -1.5397672e-06 -0.0065734361 0 1484700 -0.0065734412 -0.0065734412 -7.3605759e-07 5.7097282e-07 -1.2587695e-06 -1.5203761e-06 -0.0065734412 0 1484800 -0.0065734463 -0.0065734463 -7.2695351e-07 5.6114332e-07 -1.240378e-06 -1.5016259e-06 -0.0065734463 0 1484900 -0.0065734514 -0.0065734514 -7.1812808e-07 5.5150128e-07 -1.2223985e-06 -1.483487e-06 -0.0065734514 0 1485000 -0.0065734564 -0.0065734564 -7.0956921e-07 5.4204415e-07 -1.2048204e-06 -1.4659314e-06 -0.0065734564 0 1485100 -0.0065734613 -0.0065734613 -7.0126537e-07 5.3276936e-07 -1.1876331e-06 -1.4489323e-06 -0.0065734613 0 1485200 -0.0065734662 -0.0065734662 -6.9320561e-07 5.2367428e-07 -1.1708265e-06 -1.4324646e-06 -0.0065734662 0 1485300 -0.006573471 -0.006573471 -6.8537956e-07 5.1475622e-07 -1.1543908e-06 -1.4165041e-06 -0.006573471 0 1485400 -0.0065734757 -0.0065734757 -6.7777729e-07 5.0601252e-07 -1.1383162e-06 -1.4010282e-06 -0.0065734757 0 1485500 -0.0065734804 -0.0065734804 -6.7038941e-07 4.9744046e-07 -1.1225937e-06 -1.386015e-06 -0.0065734804 0 1485600 -0.0065734851 -0.0065734851 -6.6320694e-07 4.8903732e-07 -1.107214e-06 -1.3714442e-06 -0.0065734851 0 1485700 -0.0065734897 -0.0065734897 -6.5622138e-07 4.8080036e-07 -1.0921684e-06 -1.3572961e-06 -0.0065734897 0 1485800 -0.0065734943 -0.0065734943 -6.4942463e-07 4.7272683e-07 -1.0774485e-06 -1.3435522e-06 -0.0065734943 0 1485900 -0.0065734988 -0.0065734988 -6.4280893e-07 4.6481401e-07 -1.0630458e-06 -1.330195e-06 -0.0065734988 0 1486000 -0.0065735033 -0.0065735033 -6.3636696e-07 4.5705915e-07 -1.0489524e-06 -1.3172077e-06 -0.0065735033 0 1486100 -0.0065735078 -0.0065735078 -6.3009172e-07 4.4945951e-07 -1.0351604e-06 -1.3045743e-06 -0.0065735078 0 1486200 -0.0065735122 -0.0065735122 -6.2397653e-07 4.4201238e-07 -1.0216622e-06 -1.2922798e-06 -0.0065735122 0 1486300 -0.0065735165 -0.0065735165 -6.1801504e-07 4.3471504e-07 -1.0084504e-06 -1.2803098e-06 -0.0065735165 0 1486400 -0.0065735208 -0.0065735208 -6.1220122e-07 4.2756478e-07 -9.9551783e-07 -1.2686506e-06 -0.0065735208 0 1486500 -0.0065735251 -0.0065735251 -6.0652928e-07 4.2055893e-07 -9.8285747e-07 -1.2572893e-06 -0.0065735251 0 1486600 -0.0065735294 -0.0065735294 -6.0099373e-07 4.1369482e-07 -9.7046254e-07 -1.2462135e-06 -0.0065735294 0 1486700 -0.0065735336 -0.0065735336 -5.9558933e-07 4.0696981e-07 -9.5832639e-07 -1.2354114e-06 -0.0065735336 0 1486800 -0.0065735377 -0.0065735377 -5.9031109e-07 4.003813e-07 -9.4644261e-07 -1.2248719e-06 -0.0065735377 0 1486900 -0.0065735419 -0.0065735419 -5.8515423e-07 3.9392666e-07 -9.3480496e-07 -1.2145844e-06 -0.0065735419 0 1487000 -0.006573546 -0.006573546 -5.801142e-07 3.8760337e-07 -9.2340732e-07 -1.2045387e-06 -0.006573546 0 1487100 -0.0065735501 -0.0065735501 -5.7518668e-07 3.8140885e-07 -9.1224378e-07 -1.1947251e-06 -0.0065735501 0 1487200 -0.0065735541 -0.0065735541 -5.7036752e-07 3.7534061e-07 -9.0130858e-07 -1.1851346e-06 -0.0065735541 0 1487300 -0.0065735581 -0.0065735581 -5.6565275e-07 3.6939616e-07 -8.9059612e-07 -1.1757583e-06 -0.0065735581 0 1487400 -0.0065735621 -0.0065735621 -5.6103861e-07 3.6357308e-07 -8.8010094e-07 -1.166588e-06 -0.0065735621 0 1487500 -0.006573566 -0.006573566 -5.565215e-07 3.5786892e-07 -8.6981774e-07 -1.1576157e-06 -0.006573566 0 1487600 -0.0065735699 -0.0065735699 -5.5209796e-07 3.5228131e-07 -8.5974134e-07 -1.1488339e-06 -0.0065735699 0 1487700 -0.0065735738 -0.0065735738 -5.477647e-07 3.4680791e-07 -8.4986671e-07 -1.1402353e-06 -0.0065735738 0 1487800 -0.0065735777 -0.0065735777 -5.4351858e-07 3.414464e-07 -8.4018898e-07 -1.1318132e-06 -0.0065735777 0 1487900 -0.0065735815 -0.0065735815 -5.393566e-07 3.3619449e-07 -8.3070336e-07 -1.1235609e-06 -0.0065735815 0 1488000 -0.0065735853 -0.0065735853 -5.3527587e-07 3.3104994e-07 -8.2140523e-07 -1.1154723e-06 -0.0065735853 0 1488100 -0.0065735891 -0.0065735891 -5.3127365e-07 3.2601054e-07 -8.1229008e-07 -1.1075414e-06 -0.0065735891 0 1488200 -0.0065735928 -0.0065735928 -5.2734729e-07 3.2107412e-07 -8.0335349e-07 -1.0997625e-06 -0.0065735928 0 1488300 -0.0065735966 -0.0065735966 -5.2349429e-07 3.1623854e-07 -7.945912e-07 -1.0921302e-06 -0.0065735966 0 1488400 -0.0065736002 -0.0065736002 -5.1971224e-07 3.1150168e-07 -7.8599905e-07 -1.0846394e-06 -0.0065736002 0 1488500 -0.0065736039 -0.0065736039 -5.1599882e-07 3.0686149e-07 -7.7757296e-07 -1.077285e-06 -0.0065736039 0 1488600 -0.0065736076 -0.0065736076 -5.1235183e-07 3.0231594e-07 -7.6930899e-07 -1.0700624e-06 -0.0065736076 0 1488700 -0.0065736112 -0.0065736112 -5.0876915e-07 2.9786302e-07 -7.6120329e-07 -1.0629672e-06 -0.0065736112 0 1488800 -0.0065736148 -0.0065736148 -5.0524875e-07 2.9350077e-07 -7.5325212e-07 -1.0559949e-06 -0.0065736148 0 1488900 -0.0065736184 -0.0065736184 -5.0178869e-07 2.8922726e-07 -7.4545182e-07 -1.0491415e-06 -0.0065736184 0 1489000 -0.0065736219 -0.0065736219 -4.983871e-07 2.8504062e-07 -7.3779885e-07 -1.0424031e-06 -0.0065736219 0 1489100 -0.0065736254 -0.0065736254 -4.950422e-07 2.8093898e-07 -7.3028972e-07 -1.0357758e-06 -0.0065736254 0 1489200 -0.006573629 -0.006573629 -4.9175227e-07 2.7692052e-07 -7.2292108e-07 -1.0292562e-06 -0.006573629 0 1489300 -0.0065736324 -0.0065736324 -4.8851566e-07 2.7298345e-07 -7.1568964e-07 -1.0228408e-06 -0.0065736324 0 1489400 -0.0065736359 -0.0065736359 -4.8533081e-07 2.6912603e-07 -7.0859218e-07 -1.0165263e-06 -0.0065736359 0 1489500 -0.0065736393 -0.0065736393 -4.8219618e-07 2.6534655e-07 -7.016256e-07 -1.0103095e-06 -0.0065736393 0 1489600 -0.0065736428 -0.0065736428 -4.7911034e-07 2.616433e-07 -6.9478685e-07 -1.0041875e-06 -0.0065736428 0 1489700 -0.0065736462 -0.0065736462 -4.7607188e-07 2.5801464e-07 -6.8807298e-07 -9.981573e-07 -0.0065736462 0 1489800 -0.0065736495 -0.0065736495 -4.7307945e-07 2.5445896e-07 -6.8148108e-07 -9.9221623e-07 -0.0065736495 0 1489900 -0.0065736529 -0.0065736529 -4.7013177e-07 2.5097467e-07 -6.7500837e-07 -9.8636161e-07 -0.0065736529 0 1490000 -0.0065736562 -0.0065736562 -4.6722761e-07 2.475602e-07 -6.6865209e-07 -9.8059094e-07 -0.0065736562 0 1490100 -0.0065736596 -0.0065736596 -4.6436575e-07 2.4421405e-07 -6.6240957e-07 -9.7490173e-07 -0.0065736596 0 1490200 -0.0065736629 -0.0065736629 -4.6154505e-07 2.4093474e-07 -6.562782e-07 -9.6929169e-07 -0.0065736629 0 1490300 -0.0065736662 -0.0065736662 -4.5876442e-07 2.3772076e-07 -6.5025546e-07 -9.6375857e-07 -0.0065736662 0 1490400 -0.0065736694 -0.0065736694 -4.560228e-07 2.3457073e-07 -6.4433888e-07 -9.5830026e-07 -0.0065736694 0 1490500 -0.0065736727 -0.0065736727 -4.5331915e-07 2.3148324e-07 -6.3852603e-07 -9.5291466e-07 -0.0065736727 0 1490600 -0.0065736759 -0.0065736759 -4.5065249e-07 2.284569e-07 -6.3281456e-07 -9.475998e-07 -0.0065736759 0 1490700 -0.0065736791 -0.0065736791 -4.4802187e-07 2.2549039e-07 -6.272022e-07 -9.4235381e-07 -0.0065736791 0 1490800 -0.0065736823 -0.0065736823 -4.4542639e-07 2.2258238e-07 -6.216867e-07 -9.3717484e-07 -0.0065736823 0 1490900 -0.0065736855 -0.0065736855 -4.4286515e-07 2.1973159e-07 -6.1626591e-07 -9.3206115e-07 -0.0065736855 0 1491000 -0.0065736886 -0.0065736886 -4.4033732e-07 2.1693678e-07 -6.1093767e-07 -9.2701105e-07 -0.0065736886 0 1491100 -0.0065736918 -0.0065736918 -4.3784206e-07 2.1419669e-07 -6.0569994e-07 -9.2202293e-07 -0.0065736918 0 1491200 -0.0065736949 -0.0065736949 -4.3537859e-07 2.1151014e-07 -6.0055068e-07 -9.1709524e-07 -0.0065736949 0 1491300 -0.006573698 -0.006573698 -4.3294615e-07 2.0887595e-07 -5.9548794e-07 -9.1222646e-07 -0.006573698 0 1491400 -0.0065737011 -0.0065737011 -4.30544e-07 2.0629295e-07 -5.9050979e-07 -9.0741517e-07 -0.0065737011 0 1491500 -0.0065737042 -0.0065737042 -4.2817144e-07 2.0376003e-07 -5.8561438e-07 -9.0265997e-07 -0.0065737042 0 1491600 -0.0065737072 -0.0065737072 -4.2582777e-07 2.0127609e-07 -5.8079987e-07 -8.9795952e-07 -0.0065737072 0 1491700 -0.0065737103 -0.0065737103 -4.2351233e-07 1.9884004e-07 -5.7606447e-07 -8.9331254e-07 -0.0065737103 0 1491800 -0.0065737133 -0.0065737133 -4.2122448e-07 1.9645083e-07 -5.7140647e-07 -8.8871779e-07 -0.0065737133 0 1491900 -0.0065737163 -0.0065737163 -4.1896361e-07 1.9410743e-07 -5.6682417e-07 -8.8417409e-07 -0.0065737163 0 1492000 -0.0065737193 -0.0065737193 -4.1672912e-07 1.9180883e-07 -5.6231592e-07 -8.7968026e-07 -0.0065737193 0 1492100 -0.0065737223 -0.0065737223 -4.1452041e-07 1.8955406e-07 -5.5788009e-07 -8.7523519e-07 -0.0065737223 0 1492200 -0.0065737253 -0.0065737253 -4.1233694e-07 1.8734213e-07 -5.5351514e-07 -8.7083781e-07 -0.0065737253 0 1492300 -0.0065737282 -0.0065737282 -4.1017817e-07 1.8517213e-07 -5.4921953e-07 -8.6648711e-07 -0.0065737282 0 1492400 -0.0065737312 -0.0065737312 -4.0804357e-07 1.8304311e-07 -5.4499175e-07 -8.6218206e-07 -0.0065737312 0 1492500 -0.0065737341 -0.0065737341 -4.0593263e-07 1.8095419e-07 -5.4083037e-07 -8.5792172e-07 -0.0065737341 0 1492600 -0.006573737 -0.006573737 -4.0384485e-07 1.7890449e-07 -5.3673394e-07 -8.5370511e-07 -0.006573737 0 1492700 -0.0065737399 -0.0065737399 -4.0177978e-07 1.7689313e-07 -5.3270109e-07 -8.4953138e-07 -0.0065737399 0 1492800 -0.0065737428 -0.0065737428 -3.9973693e-07 1.7491929e-07 -5.2873046e-07 -8.4539962e-07 -0.0065737428 0 1492900 -0.0065737456 -0.0065737456 -3.9771587e-07 1.7298214e-07 -5.2482073e-07 -8.4130902e-07 -0.0065737456 0 1493000 -0.0065737485 -0.0065737485 -3.9571616e-07 1.7108088e-07 -5.2097062e-07 -8.3725875e-07 -0.0065737485 0 1493033 -0.0065737494 -0.0065737494 -3.9506086e-07 1.7046121e-07 -5.1971294e-07 -8.3593086e-07 -0.0065737494 0 Loop time of 43.4634 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065733409551 -0.00657374938524 -0.00657374941366 Force two-norm initial, final = 2.48587e-05 5.33018e-06 Force max component initial, final = 1.62663e-05 1.0521e-06 Final line search alpha, max atom move = 1 1.0521e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.135 | 39.135 | 39.135 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93759 | 0.93759 | 0.93759 | 0.0 | 2.16 Output | 0.023764 | 0.023764 | 0.023764 | 0.0 | 0.05 Modify | 0.051625 | 0.051625 | 0.051625 | 0.0 | 0.12 Other | | 3.315 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493033 -0.0065740979 -0.0065740979 -0.00047285207 -0.0051033828 0.0050600836 -0.001375257 -0.0065740979 0 1493100 -0.0065741032 -0.0065741032 -4.1850667e-07 -9.6240411e-05 0.00010127232 -6.2874295e-06 -0.0065741032 0 1493200 -0.0065741064 -0.0065741064 -4.3440549e-07 -4.7595342e-07 1.0074048e-07 -9.2800354e-07 -0.0065741064 0 1493300 -0.0065741095 -0.0065741095 -4.3159425e-07 -1.9986433e-07 -1.7496304e-07 -9.1995538e-07 -0.0065741095 0 1493400 -0.0065741126 -0.0065741126 -4.2868135e-07 -1.9749397e-07 -1.7445343e-07 -9.1409666e-07 -0.0065741126 0 1493500 -0.0065741157 -0.0065741157 -4.2582619e-07 -1.9592516e-07 -1.7319846e-07 -9.0835494e-07 -0.0065741157 0 1493600 -0.0065741187 -0.0065741187 -4.23027e-07 -1.9438933e-07 -1.7196551e-07 -9.0272617e-07 -0.0065741187 0 1493700 -0.0065741218 -0.0065741218 -4.2028168e-07 -1.9288336e-07 -1.7075592e-07 -8.9720577e-07 -0.0065741218 0 1493800 -0.0065741248 -0.0065741248 -4.1758825e-07 -1.9140634e-07 -1.6956897e-07 -8.9178945e-07 -0.0065741248 0 1493900 -0.0065741278 -0.0065741278 -4.1494479e-07 -1.8995738e-07 -1.684039e-07 -8.8647309e-07 -0.0065741278 0 1494000 -0.0065741308 -0.0065741308 -4.1234948e-07 -1.8853562e-07 -1.6726001e-07 -8.8125281e-07 -0.0065741308 0 1494100 -0.0065741338 -0.0065741338 -4.0980061e-07 -1.8714025e-07 -1.6613665e-07 -8.7612492e-07 -0.0065741338 0 1494200 -0.0065741368 -0.0065741368 -4.0729651e-07 -1.8577048e-07 -1.6503317e-07 -8.7108589e-07 -0.0065741368 0 1494300 -0.0065741397 -0.0065741397 -4.0483563e-07 -1.8442556e-07 -1.6394894e-07 -8.661324e-07 -0.0065741397 0 1494400 -0.0065741426 -0.0065741426 -4.0241647e-07 -1.8310475e-07 -1.6288339e-07 -8.6126126e-07 -0.0065741426 0 1494500 -0.0065741455 -0.0065741455 -4.0003759e-07 -1.8180737e-07 -1.6183593e-07 -8.5646947e-07 -0.0065741455 0 1494600 -0.0065741484 -0.0065741484 -3.9769765e-07 -1.8053274e-07 -1.6080604e-07 -8.5175416e-07 -0.0065741484 0 1494700 -0.0065741513 -0.0065741513 -3.9539532e-07 -1.792802e-07 -1.5979317e-07 -8.4711259e-07 -0.0065741513 0 1494800 -0.0065741542 -0.0065741542 -3.9312939e-07 -1.7804913e-07 -1.5879684e-07 -8.425422e-07 -0.0065741542 0 1494900 -0.006574157 -0.006574157 -3.9089866e-07 -1.7683894e-07 -1.5781656e-07 -8.3804048e-07 -0.006574157 0 1495000 -0.0065741598 -0.0065741598 -3.88702e-07 -1.7564903e-07 -1.5685187e-07 -8.3360511e-07 -0.0065741598 0 1495100 -0.0065741626 -0.0065741626 -3.8653834e-07 -1.7447885e-07 -1.5590231e-07 -8.2923384e-07 -0.0065741626 0 1495200 -0.0065741654 -0.0065741654 -3.8440663e-07 -1.7332786e-07 -1.5496748e-07 -8.2492453e-07 -0.0065741654 0 1495300 -0.0065741682 -0.0065741682 -3.823059e-07 -1.7219555e-07 -1.5404696e-07 -8.2067518e-07 -0.0065741682 0 1495400 -0.006574171 -0.006574171 -3.8023519e-07 -1.7108141e-07 -1.5314033e-07 -8.1648383e-07 -0.006574171 0 1495500 -0.0065741737 -0.0065741737 -3.781936e-07 -1.6998494e-07 -1.5224722e-07 -8.1234863e-07 -0.0065741737 0 1495600 -0.0065741765 -0.0065741765 -3.7618027e-07 -1.689057e-07 -1.5136728e-07 -8.0826782e-07 -0.0065741765 0 1495700 -0.0065741792 -0.0065741792 -3.7419438e-07 -1.6784323e-07 -1.5050014e-07 -8.0423976e-07 -0.0065741792 0 1495800 -0.0065741819 -0.0065741819 -3.7223512e-07 -1.6679709e-07 -1.4964547e-07 -8.0026281e-07 -0.0065741819 0 1495900 -0.0065741846 -0.0065741846 -3.7030174e-07 -1.6576685e-07 -1.4880294e-07 -7.9633544e-07 -0.0065741846 0 1496000 -0.0065741873 -0.0065741873 -3.6839351e-07 -1.6475212e-07 -1.4797221e-07 -7.9245621e-07 -0.0065741873 0 1496100 -0.00657419 -0.00657419 -3.6650975e-07 -1.6375252e-07 -1.4715301e-07 -7.8862372e-07 -0.00657419 0 1496200 -0.0065741927 -0.0065741927 -3.6464976e-07 -1.6276763e-07 -1.4634503e-07 -7.8483663e-07 -0.0065741927 0 1496300 -0.0065741953 -0.0065741953 -3.6281292e-07 -1.617971e-07 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final = 1.34637e-05 8.63606e-07 Final line search alpha, max atom move = 1 8.63606e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.075 | 39.075 | 39.075 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98051 | 0.98051 | 0.98051 | 0.0 | 2.25 Output | 0.0033183 | 0.0033183 | 0.0033183 | 0.0 | 0.01 Modify | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.12 Other | | 3.549 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503033 -0.00657352 -0.00657352 0.0010841 0.00015243244 -0.00059705019 0.0036969177 -0.00657352 0 1503100 -0.0065735219 -0.0065735219 -1.7360352e-07 -8.6177876e-07 -1.5221836e-05 1.5562804e-05 -0.0065735219 0 1503200 -0.006573524 -0.006573524 -2.4469299e-07 -2.6483341e-08 -5.8645018e-08 -6.4895062e-07 -0.006573524 0 1503300 -0.006573526 -0.006573526 -2.4236079e-07 -4.3365064e-08 -3.6062245e-08 -6.4765505e-07 -0.006573526 0 1503400 -0.006573528 -0.006573528 -2.4014879e-07 -4.4421363e-08 -3.7351245e-08 -6.3867376e-07 -0.006573528 0 1503500 -0.00657353 -0.00657353 -2.3805209e-07 -4.5407738e-08 -3.8670912e-08 -6.3007762e-07 -0.00657353 0 1503600 -0.0065735319 -0.0065735319 -2.3606327e-07 -4.6376884e-08 -3.9963666e-08 -6.2184926e-07 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-0.006573668 -0.006573668 -1.747273e-07 -7.3904523e-08 -7.7253489e-08 -3.7302389e-07 -0.006573668 0 1512700 -0.0065736693 -0.0065736693 -1.7430202e-07 -7.3848079e-08 -7.721518e-08 -3.7184281e-07 -0.0065736693 0 1512800 -0.0065736706 -0.0065736706 -1.738777e-07 -7.378876e-08 -7.7173344e-08 -3.7067101e-07 -0.0065736706 0 1512900 -0.0065736719 -0.0065736719 -1.7345435e-07 -7.3726677e-08 -7.7128094e-08 -3.6950827e-07 -0.0065736719 0 1513000 -0.0065736731 -0.0065736731 -1.7303195e-07 -7.3661891e-08 -7.707953e-08 -3.6835444e-07 -0.0065736731 0 1513033 -0.0065736736 -0.0065736736 -1.7289277e-07 -7.3639938e-08 -7.7062797e-08 -3.6797558e-07 -0.0065736736 0 Loop time of 46.2124 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657351996978 -0.00657367354581 -0.00657367355847 Force two-norm initial, final = 1.08878e-05 3.55778e-06 Force max component initial, final = 9.75264e-06 6.58956e-07 Final line search alpha, max atom move = 1 6.58956e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.906 | 41.906 | 41.906 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94119 | 0.94119 | 0.94119 | 0.0 | 2.04 Output | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 0.01 Modify | 0.031618 | 0.031618 | 0.031618 | 0.0 | 0.07 Other | | 3.33 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513033 -0.0065725788 -0.0065725788 0.0014509967 -0.005434134 0.0057790386 0.0040080853 -0.0065725788 0 1513100 -0.0065725844 -0.0065725844 -2.0435202e-08 -0.00011605894 0.00010175204 1.4245598e-05 -0.0065725844 0 1513200 -0.006572586 -0.006572586 -1.5371315e-07 2.2069469e-07 -8.8147594e-08 -5.9368655e-07 -0.006572586 0 1513300 -0.0065725876 -0.0065725876 -1.5154765e-07 5.1266245e-07 -3.8317685e-07 -5.8412855e-07 -0.0065725876 0 1513400 -0.0065725892 -0.0065725892 -1.4940072e-07 4.9612889e-07 -3.72853e-07 -5.7147806e-07 -0.0065725892 0 1513500 -0.0065725907 -0.0065725907 -1.4740343e-07 4.7922747e-07 -3.6201803e-07 -5.5941975e-07 -0.0065725907 0 1513600 -0.0065725922 -0.0065725922 -1.4554591e-07 4.6280622e-07 -3.5153061e-07 -5.4791334e-07 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-0.0065726548 -0.0065726548 -1.1979914e-07 1.5297869e-08 -7.7654906e-08 -2.9704038e-07 -0.0065726548 0 1519200 -0.0065726558 -0.0065726558 -1.1967593e-07 1.1961221e-08 -7.5638317e-08 -2.9535069e-07 -0.0065726558 0 1519300 -0.0065726567 -0.0065726567 -1.195524e-07 8.7161329e-09 -7.3674829e-08 -2.9369849e-07 -0.0065726567 0 1519400 -0.0065726577 -0.0065726577 -1.1942841e-07 5.5600273e-09 -7.1762879e-08 -2.9208239e-07 -0.0065726577 0 1519500 -0.0065726586 -0.0065726586 -1.1930387e-07 2.4904098e-09 -6.9900961e-08 -2.9050105e-07 -0.0065726586 0 1519600 -0.0065726596 -0.0065726596 -1.1917866e-07 -4.9516038e-10 -6.8087615e-08 -2.8895321e-07 -0.0065726596 0 1519700 -0.0065726605 -0.0065726605 -1.190527e-07 -3.3990103e-09 -6.6321431e-08 -2.8743766e-07 -0.0065726605 0 1519800 -0.0065726614 -0.0065726614 -1.189259e-07 -6.2234365e-09 -6.4601035e-08 -2.8595322e-07 -0.0065726614 0 1519900 -0.0065726624 -0.0065726624 -1.187982e-07 -8.9706674e-09 -6.2925111e-08 -2.8449882e-07 -0.0065726624 0 1520000 -0.0065726633 -0.0065726633 -1.1866952e-07 -1.1642836e-08 -6.1292357e-08 -2.8307336e-07 -0.0065726633 0 1520100 -0.0065726642 -0.0065726642 -1.1853981e-07 -1.4242042e-08 -5.9701543e-08 -2.8167585e-07 -0.0065726642 0 1520200 -0.0065726651 -0.0065726651 -1.1840903e-07 -1.6770312e-08 -5.8151462e-08 -2.8030531e-07 -0.0065726651 0 1520300 -0.0065726661 -0.0065726661 -1.1827715e-07 -1.9229631e-08 -5.6640964e-08 -2.7896084e-07 -0.0065726661 0 1520400 -0.006572667 -0.006572667 -1.1814409e-07 -2.162188e-08 -5.5168882e-08 -2.776415e-07 -0.006572667 0 1520500 -0.0065726679 -0.0065726679 -1.1800987e-07 -2.3948952e-08 -5.3734166e-08 -2.7634649e-07 -0.0065726679 0 1520600 -0.0065726688 -0.0065726688 -1.1787443e-07 -2.6212609e-08 -5.2335726e-08 -2.7507496e-07 -0.0065726688 0 1520700 -0.0065726697 -0.0065726697 -1.1773778e-07 -2.8414639e-08 -5.0972544e-08 -2.7382615e-07 -0.0065726697 0 1520800 -0.0065726706 -0.0065726706 -1.1759988e-07 -3.0556712e-08 -4.9643624e-08 -2.7259929e-07 -0.0065726706 0 1520900 -0.0065726715 -0.0065726715 -1.1746073e-07 -3.2640498e-08 -4.8347999e-08 -2.7139368e-07 -0.0065726715 0 1521000 -0.0065726724 -0.0065726724 -1.1732031e-07 -3.4667584e-08 -4.7084732e-08 -2.7020863e-07 -0.0065726724 0 1521100 -0.0065726733 -0.0065726733 -1.1717865e-07 -3.6639532e-08 -4.5852927e-08 -2.6904348e-07 -0.0065726733 0 1521200 -0.0065726742 -0.0065726742 -1.170357e-07 -3.8557849e-08 -4.4651689e-08 -2.6789757e-07 -0.0065726742 0 1521300 -0.0065726751 -0.0065726751 -1.1689151e-07 -4.0424021e-08 -4.3480189e-08 -2.6677033e-07 -0.0065726751 0 1521400 -0.006572676 -0.006572676 -1.1674606e-07 -4.2239441e-08 -4.2337578e-08 -2.6566115e-07 -0.006572676 0 1521500 -0.0065726769 -0.0065726769 -1.1659936e-07 -4.4005512e-08 -4.1223076e-08 -2.6456948e-07 -0.0065726769 0 1521600 -0.0065726778 -0.0065726778 -1.1645141e-07 -4.5723572e-08 -4.0135888e-08 -2.6349478e-07 -0.0065726778 0 1521700 -0.0065726786 -0.0065726786 -1.1630224e-07 -4.7394939e-08 -3.9075264e-08 -2.6243653e-07 -0.0065726786 0 1521800 -0.0065726795 -0.0065726795 -1.1615186e-07 -4.9020858e-08 -3.8040494e-08 -2.6139424e-07 -0.0065726795 0 1521900 -0.0065726804 -0.0065726804 -1.1600027e-07 -5.0602568e-08 -3.7030834e-08 -2.6036741e-07 -0.0065726804 0 1522000 -0.0065726813 -0.0065726813 -1.158475e-07 -5.2141267e-08 -3.6045624e-08 -2.593556e-07 -0.0065726813 0 1522100 -0.0065726822 -0.0065726822 -1.1569355e-07 -5.3638117e-08 -3.5084185e-08 -2.5835835e-07 -0.0065726822 0 1522200 -0.006572683 -0.006572683 -1.1553847e-07 -5.5094247e-08 -3.4145878e-08 -2.5737527e-07 -0.006572683 0 1522300 -0.0065726839 -0.0065726839 -1.1538225e-07 -5.6510752e-08 -3.3230073e-08 -2.5640592e-07 -0.0065726839 0 1522400 -0.0065726848 -0.0065726848 -1.1522492e-07 -5.788869e-08 -3.2336161e-08 -2.5544991e-07 -0.0065726848 0 1522500 -0.0065726856 -0.0065726856 -1.150665e-07 -5.9229105e-08 -3.1463549e-08 -2.5450686e-07 -0.0065726856 0 1522600 -0.0065726865 -0.0065726865 -1.1490702e-07 -6.0532994e-08 -3.0611665e-08 -2.535764e-07 -0.0065726865 0 1522700 -0.0065726873 -0.0065726873 -1.1474649e-07 -6.1801337e-08 -2.9779957e-08 -2.5265819e-07 -0.0065726873 0 1522800 -0.0065726882 -0.0065726882 -1.1458495e-07 -6.3035088e-08 -2.8967878e-08 -2.5175189e-07 -0.0065726882 0 1522900 -0.006572689 -0.006572689 -1.1442241e-07 -6.4235157e-08 -2.8174904e-08 -2.5085715e-07 -0.006572689 0 1523000 -0.0065726899 -0.0065726899 -1.1425889e-07 -6.5402439e-08 -2.7400532e-08 -2.4997369e-07 -0.0065726899 0 1523033 -0.0065726902 -0.0065726902 -1.1420472e-07 -6.5780599e-08 -2.7148991e-08 -2.4968457e-07 -0.0065726902 0 Loop time of 46.3977 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657257879732 -0.00657269017278 -0.00657269018128 Force two-norm initial, final = 2.38044e-05 2.91613e-06 Force max component initial, final = 1.52461e-05 5.47929e-07 Final line search alpha, max atom move = 1 5.47929e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.599 | 41.599 | 41.599 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.168 | 1.168 | 1.168 | 0.0 | 2.52 Output | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.05 Modify | 0.052659 | 0.052659 | 0.052659 | 0.0 | 0.11 Other | | 3.553 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523033 -0.0065710813 -0.0065710813 0.0021096971 -0.0058454474 0.0052882135 0.0068863253 -0.0065710813 0 1523100 -0.0065711466 -0.0065711466 2.3612703e-08 -0.00012299964 9.6542098e-05 2.6528379e-05 -0.0065711466 0 1523200 -0.0065711489 -0.0065711489 -1.1438369e-07 1.8307559e-06 -1.1310662e-06 -1.0428408e-06 -0.0065711489 0 1523300 -0.0065711512 -0.0065711512 -1.0842616e-07 2.0884798e-06 -1.4026269e-06 -1.0111313e-06 -0.0065711512 0 1523400 -0.0065711533 -0.0065711533 -1.0286731e-07 2.0294693e-06 -1.3621527e-06 -9.7591853e-07 -0.0065711533 0 1523500 -0.0065711554 -0.0065711554 -9.7752409e-08 1.9713564e-06 -1.3221477e-06 -9.42466e-07 -0.0065711554 0 1523600 -0.0065711574 -0.0065711574 -9.3050348e-08 1.9149753e-06 -1.2834711e-06 -9.1065515e-07 -0.0065711574 0 1523700 -0.0065711593 -0.0065711593 -8.8731925e-08 1.8602737e-06 -1.2460753e-06 -8.8039415e-07 -0.0065711593 0 1523800 -0.0065711612 -0.0065711612 -8.476995e-08 1.8071988e-06 -1.2099118e-06 -8.5159683e-07 -0.0065711612 0 1523900 -0.006571163 -0.006571163 -8.1139036e-08 1.7556995e-06 -1.1749344e-06 -8.2418217e-07 -0.006571163 0 1524000 -0.0065711647 -0.0065711647 -7.781555e-08 1.7057262e-06 -1.1410989e-06 -7.98074e-07 -0.0065711647 0 1524100 -0.0065711664 -0.0065711664 -7.4777443e-08 1.6572311e-06 -1.1083628e-06 -7.7320068e-07 -0.0065711664 0 1524124 -0.0065711668 -0.0065711668 -7.4116855e-08 1.6462814e-06 -1.1009847e-06 -7.6764731e-07 -0.0065711668 0 Loop time of 5.0861 on 1 procs for 1091 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657108127225 -0.00657116680484 -0.00657116680484 Force two-norm initial, final = 2.80648e-05 4.05248e-06 Force max component initial, final = 1.81687e-05 1.03996e-06 Final line search alpha, max atom move = 0.5 5.19978e-07 Iterations, force evaluations = 1091 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4052 | 4.4052 | 4.4052 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15632 | 0.15632 | 0.15632 | 0.0 | 3.07 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.02 Other | | 0.523 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524124 -0.0065693434 -0.0065693434 0.0023823987 -0.0058036372 0.0049734758 0.0079773576 -0.0065693434 0 1524200 -0.0065693549 -0.0065693549 -2.8750158e-07 -6.2539466e-05 4.9860798e-05 1.1816163e-05 -0.0065693549 0 1524300 -0.0065693615 -0.0065693615 -3.1067134e-07 6.0944546e-06 -4.0139214e-06 -3.0125471e-06 -0.0065693615 0 1524400 -0.0065693678 -0.0065693678 -2.8443749e-07 6.0902521e-06 -4.0600559e-06 -2.8835086e-06 -0.0065693678 0 1524500 -0.0065693739 -0.0065693739 -2.6016744e-07 5.9159009e-06 -3.9353707e-06 -2.7610325e-06 -0.0065693739 0 1524600 -0.0065693796 -0.0065693796 -2.377211e-07 5.746638e-06 -3.8147362e-06 -2.645065e-06 -0.0065693796 0 1524700 -0.006569385 -0.006569385 -2.169703e-07 5.5827656e-06 -3.6984748e-06 -2.5352017e-06 -0.006569385 0 1524800 -0.0065693902 -0.0065693902 -1.9779578e-07 5.4240983e-06 -3.5864031e-06 -2.4310826e-06 -0.0065693902 0 1524900 -0.0065693951 -0.0065693951 -1.8008655e-07 5.2704561e-06 -3.4783455e-06 -2.3323702e-06 -0.0065693951 0 1525000 -0.0065693998 -0.0065693998 -1.6373928e-07 5.1216656e-06 -3.3741349e-06 -2.2387485e-06 -0.0065693998 0 1525100 -0.0065694043 -0.0065694043 -1.486578e-07 4.97756e-06 -3.273612e-06 -2.1499214e-06 -0.0065694043 0 1525200 -0.0065694086 -0.0065694086 -1.3475259e-07 4.8379787e-06 -3.1766252e-06 -2.0656112e-06 -0.0065694086 0 1525300 -0.0065694126 -0.0065694126 -1.2194032e-07 4.7027669e-06 -3.0830303e-06 -1.9855575e-06 -0.0065694126 0 1525400 -0.0065694165 -0.0065694165 -1.1014344e-07 4.5717756e-06 -2.9926897e-06 -1.9095163e-06 -0.0065694165 0 1525500 -0.0065694203 -0.0065694203 -9.9289725e-08 4.4448614e-06 -2.9054721e-06 -1.8372585e-06 -0.0065694203 0 1525600 -0.0065694238 -0.0065694238 -8.9311982e-08 4.3218858e-06 -2.8212525e-06 -1.7685692e-06 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evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.754 | 41.754 | 41.754 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8725 | 0.8725 | 0.8725 | 0.0 | 1.88 Output | 0.044386 | 0.044386 | 0.044386 | 0.0 | 0.10 Modify | 0.089605 | 0.089605 | 0.089605 | 0.0 | 0.19 Other | | 3.754 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534124 -0.0065676725 -0.0065676725 0.0024746595 -0.0047642102 0.0041902657 0.007997923 -0.0065676725 0 1534200 -0.0065676803 -0.0065676803 7.0933615e-08 -5.2189231e-05 3.9925972e-05 1.2476059e-05 -0.0065676803 0 1534300 -0.0065676838 -0.0065676838 3.85806e-08 5.4823007e-06 -3.3810296e-06 -1.9855293e-06 -0.0065676838 0 1534400 -0.0065676872 -0.0065676872 4.5377505e-08 5.4719019e-06 -3.4246587e-06 -1.9111107e-06 -0.0065676872 0 1534500 -0.0065676904 -0.0065676904 5.1393587e-08 5.3210934e-06 -3.3265291e-06 -1.8403836e-06 -0.0065676904 0 1534600 -0.0065676935 -0.0065676935 5.6734759e-08 5.1746607e-06 -3.2313495e-06 -1.7731069e-06 -0.0065676935 0 1534700 -0.0065676964 -0.0065676964 6.1454671e-08 5.032849e-06 -3.1394175e-06 -1.7090674e-06 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-0.0065677847 0 1543900 -0.0065677851 -0.0065677851 4.6539317e-09 6.2775672e-07 -3.9382973e-07 -2.1996519e-07 -0.0065677851 0 1544000 -0.0065677855 -0.0065677855 4.1163288e-09 6.164641e-07 -3.8700923e-07 -2.1710588e-07 -0.0065677855 0 1544100 -0.0065677859 -0.0065677859 3.590227e-09 6.0541882e-07 -3.8033843e-07 -2.1430971e-07 -0.0065677859 0 1544124 -0.006567786 -0.006567786 3.4656538e-09 6.0280404e-07 -3.7875926e-07 -2.1364782e-07 -0.006567786 0 Loop time of 46.4163 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656767248098 -0.00656778597205 -0.00656778597594 Force two-norm initial, final = 2.76434e-05 1.97327e-06 Force max component initial, final = 2.11069e-05 3.39161e-07 Final line search alpha, max atom move = 1 3.39161e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.811 | 41.811 | 41.811 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1141 | 1.1141 | 1.1141 | 0.0 | 2.40 Output | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.05 Modify | 0.011243 | 0.011243 | 0.011243 | 0.0 | 0.02 Other | | 3.456 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544124 -0.0065659428 -0.0065659428 0.0025137316 -0.0035237993 0.0034202705 0.0076447235 -0.0065659428 0 1544200 -0.0065659488 -0.0065659488 1.9526237e-07 -3.9608614e-05 2.8594909e-05 1.1599492e-05 -0.0065659488 0 1544300 -0.0065659517 -0.0065659517 1.6340123e-07 5.7375514e-06 -3.4194702e-06 -1.8278776e-06 -0.0065659517 0 1544400 -0.0065659544 -0.0065659544 1.6525902e-07 5.6895331e-06 -3.4310256e-06 -1.7627305e-06 -0.0065659544 0 1544500 -0.0065659569 -0.0065659569 1.6658251e-07 5.534883e-06 -3.3347394e-06 -1.7003961e-06 -0.0065659569 0 1544600 -0.0065659594 -0.0065659594 1.6748281e-07 5.3848408e-06 -3.2413948e-06 -1.6409976e-06 -0.0065659594 0 1544700 -0.0065659618 -0.0065659618 1.6799876e-07 5.2395509e-06 -3.1511977e-06 -1.5843569e-06 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-0.0065660337 0 1553900 -0.006566034 -0.006566034 2.5988381e-08 7.2680451e-07 -4.3526381e-07 -2.1357556e-07 -0.006566034 0 1554000 -0.0065660344 -0.0065660344 2.5324897e-08 7.1509582e-07 -4.2838511e-07 -2.1073602e-07 -0.0065660344 0 1554100 -0.0065660347 -0.0065660347 2.4675646e-08 7.0363862e-07 -4.2165439e-07 -2.0795729e-07 -0.0065660347 0 1554124 -0.0065660348 -0.0065660348 2.4521906e-08 7.0092557e-07 -4.2006059e-07 -2.0729926e-07 -0.0065660348 0 Loop time of 46.5516 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006565942796 -0.0065660347498 -0.00656603475293 Force two-norm initial, final = 2.46132e-05 1.76819e-06 Force max component initial, final = 2.01777e-05 2.77472e-07 Final line search alpha, max atom move = 1 2.77472e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.961 | 41.961 | 41.961 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95327 | 0.95327 | 0.95327 | 0.0 | 2.05 Output | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 0.01 Modify | 0.093536 | 0.093536 | 0.093536 | 0.0 | 0.20 Other | | 3.541 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554124 -0.0065646044 -0.0065646044 0.001969282 -0.0025648884 0.0024967691 0.0059759654 -0.0065646044 0 1554200 -0.0065646081 -0.0065646081 2.5490349e-07 -2.8122829e-05 1.9905772e-05 8.9817676e-06 -0.0065646081 0 1554300 -0.00656461 -0.00656461 2.3114938e-07 5.0508851e-06 -2.9232921e-06 -1.4341449e-06 -0.00656461 0 1554400 -0.0065646118 -0.0065646118 2.288567e-07 4.9951361e-06 -2.9218843e-06 -1.3866816e-06 -0.0065646118 0 1554500 -0.0065646136 -0.0065646136 2.2631621e-07 4.8627246e-06 -2.8425918e-06 -1.3411841e-06 -0.0065646136 0 1554600 -0.0065646152 -0.0065646152 2.2362004e-07 4.7342545e-06 -2.7656835e-06 -1.2977109e-06 -0.0065646152 0 1554700 -0.0065646168 -0.0065646168 2.2078858e-07 4.6098113e-06 -2.6913031e-06 -1.2561424e-06 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-6.4624239e-07 -2.8644349e-07 -0.0065646613 0 1561200 -0.0065646616 -0.0065646616 5.9746279e-08 1.0959126e-06 -6.3486415e-07 -2.8180962e-07 -0.0065646616 0 1561300 -0.006564662 -0.006564662 5.8519693e-08 1.0766136e-06 -6.2376282e-07 -2.772917e-07 -0.006564662 0 1561400 -0.0065646623 -0.0065646623 5.732121e-08 1.0577799e-06 -6.129303e-07 -2.7288598e-07 -0.0065646623 0 1561500 -0.0065646626 -0.0065646626 5.6150159e-08 1.0393981e-06 -6.0235874e-07 -2.685889e-07 -0.0065646626 0 1561600 -0.0065646629 -0.0065646629 5.5005879e-08 1.0214552e-06 -5.9204056e-07 -2.6439699e-07 -0.0065646629 0 1561700 -0.0065646633 -0.0065646633 5.3887736e-08 1.0039385e-06 -5.8196842e-07 -2.6030692e-07 -0.0065646633 0 1561800 -0.0065646636 -0.0065646636 5.2795097e-08 9.86836e-07 -5.7213519e-07 -2.5631551e-07 -0.0065646636 0 1561900 -0.0065646639 -0.0065646639 5.1727338e-08 9.7013572e-07 -5.6253403e-07 -2.5241967e-07 -0.0065646639 0 1562000 -0.0065646642 -0.0065646642 5.0683846e-08 9.5382629e-07 -5.5315828e-07 -2.4861647e-07 -0.0065646642 0 1562100 -0.0065646645 -0.0065646645 4.9664039e-08 9.3789661e-07 -5.4400147e-07 -2.4490302e-07 -0.0065646645 0 1562200 -0.0065646648 -0.0065646648 4.8667328e-08 9.2233597e-07 -5.3505739e-07 -2.4127659e-07 -0.0065646648 0 1562300 -0.0065646651 -0.0065646651 4.7693131e-08 9.0713395e-07 -5.2632e-07 -2.3773456e-07 -0.0065646651 0 1562400 -0.0065646654 -0.0065646654 4.6740914e-08 8.9228051e-07 -5.1778344e-07 -2.3427433e-07 -0.0065646654 0 1562500 -0.0065646657 -0.0065646657 4.5810108e-08 8.7776588e-07 -5.0944207e-07 -2.3089349e-07 -0.0065646657 0 1562600 -0.006564666 -0.006564666 4.4900202e-08 8.6358062e-07 -5.0129038e-07 -2.2758964e-07 -0.006564666 0 1562700 -0.0065646663 -0.0065646663 4.4010653e-08 8.4971556e-07 -4.9332309e-07 -2.2436052e-07 -0.0065646663 0 1562800 -0.0065646666 -0.0065646666 4.3140973e-08 8.3616184e-07 -4.8553503e-07 -2.212039e-07 -0.0065646666 0 1562900 -0.0065646668 -0.0065646668 4.2290642e-08 8.2291084e-07 -4.7792124e-07 -2.1811768e-07 -0.0065646668 0 1563000 -0.0065646671 -0.0065646671 4.1459193e-08 8.0995425e-07 -4.7047687e-07 -2.1509979e-07 -0.0065646671 0 1563100 -0.0065646674 -0.0065646674 4.0646144e-08 7.9728398e-07 -4.6319728e-07 -2.1214827e-07 -0.0065646674 0 1563200 -0.0065646677 -0.0065646677 3.9851032e-08 7.8489221e-07 -4.5607792e-07 -2.092612e-07 -0.0065646677 0 1563300 -0.0065646679 -0.0065646679 3.9073401e-08 7.7277133e-07 -4.4911439e-07 -2.0643673e-07 -0.0065646679 0 1563400 -0.0065646682 -0.0065646682 3.8312829e-08 7.6091401e-07 -4.4230245e-07 -2.0367308e-07 -0.0065646682 0 1563500 -0.0065646685 -0.0065646685 3.7568865e-08 7.4931312e-07 -4.3563798e-07 -2.0096854e-07 -0.0065646685 0 1563600 -0.0065646687 -0.0065646687 3.6841099e-08 7.3796172e-07 -4.2911698e-07 -1.9832144e-07 -0.0065646687 0 1563700 -0.006564669 -0.006564669 3.6129115e-08 7.268531e-07 -4.2273558e-07 -1.9573018e-07 -0.006564669 0 1563800 -0.0065646692 -0.0065646692 3.5432526e-08 7.1598079e-07 -4.1649001e-07 -1.931932e-07 -0.0065646692 0 1563900 -0.0065646695 -0.0065646695 3.4750938e-08 7.0533847e-07 -4.1037665e-07 -1.90709e-07 -0.0065646695 0 1564000 -0.0065646697 -0.0065646697 3.4083974e-08 6.9492001e-07 -4.0439196e-07 -1.8827613e-07 -0.0065646697 0 1564100 -0.00656467 -0.00656467 3.343126e-08 6.847195e-07 -3.9853252e-07 -1.858932e-07 -0.00656467 0 1564124 -0.00656467 -0.00656467 3.3276687e-08 6.8230316e-07 -3.9714453e-07 -1.8532858e-07 -0.00656467 0 Loop time of 46.4597 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656460444441 -0.00656467003572 -0.00656467003819 Force two-norm initial, final = 1.89347e-05 1.57158e-06 Force max component initial, final = 1.57756e-05 2.69492e-07 Final line search alpha, max atom move = 1 2.69492e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.81 | 41.81 | 41.81 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0622 | 1.0622 | 1.0622 | 0.0 | 2.29 Output | 0.004436 | 0.004436 | 0.004436 | 0.0 | 0.01 Modify | 0.072183 | 0.072183 | 0.072183 | 0.0 | 0.16 Other | | 3.511 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564124 -0.0065637601 -0.0065637601 0.0012636781 -0.0015760203 0.0015362526 0.0038308022 -0.0065637601 0 1564200 -0.0065637617 -0.0065637617 2.3297506e-07 -1.6871991e-05 1.1810762e-05 5.7601542e-06 -0.0065637617 0 1564300 -0.0065637627 -0.0065637627 2.1789846e-07 3.5837332e-06 -2.0275646e-06 -9.0247321e-07 -0.0065637627 0 1564400 -0.0065637636 -0.0065637636 2.1383026e-07 3.5405945e-06 -2.0231233e-06 -8.7598047e-07 -0.0065637636 0 1564500 -0.0065637645 -0.0065637645 2.0973024e-07 3.4506803e-06 -1.9710461e-06 -8.5044354e-07 -0.0065637645 0 1564600 -0.0065637654 -0.0065637654 2.0565715e-07 3.363388e-06 -1.9204746e-06 -8.2594195e-07 -0.0065637654 0 1564700 -0.0065637662 -0.0065637662 2.0161652e-07 3.2787652e-06 -1.8714987e-06 -8.0241689e-07 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1.4119994e-06 -8.0257022e-07 -3.3552867e-07 -0.0065637851 0 1568500 -0.0065637854 -0.0065637854 8.9376423e-08 1.383946e-06 -7.8665515e-07 -3.2916154e-07 -0.0065637854 0 1568600 -0.0065637857 -0.0065637857 8.7498237e-08 1.3566381e-06 -7.7116645e-07 -3.2297695e-07 -0.0065637857 0 1568700 -0.0065637861 -0.0065637861 8.566462e-08 1.3300529e-06 -7.5609077e-07 -3.1696827e-07 -0.0065637861 0 1568800 -0.0065637864 -0.0065637864 8.3874584e-08 1.3041683e-06 -7.4141533e-07 -3.1112919e-07 -0.0065637864 0 1568900 -0.0065637867 -0.0065637867 8.2127154e-08 1.2789628e-06 -7.2712768e-07 -3.0545367e-07 -0.0065637867 0 1569000 -0.006563787 -0.006563787 8.0421365e-08 1.2544159e-06 -7.1321585e-07 -2.9993591e-07 -0.006563787 0 1569100 -0.0065637873 -0.0065637873 7.8756267e-08 1.2305074e-06 -6.9966828e-07 -2.9457034e-07 -0.0065637873 0 1569200 -0.0065637876 -0.0065637876 7.7130907e-08 1.2072182e-06 -6.8647376e-07 -2.8935168e-07 -0.0065637876 0 1569300 -0.0065637879 -0.0065637879 7.5544363e-08 1.1845294e-06 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-2.4421869e-07 -0.0065637904 0 1570300 -0.0065637906 -0.0065637906 6.161894e-08 9.8696597e-07 -5.6178823e-07 -2.4032092e-07 -0.0065637906 0 1570400 -0.0065637909 -0.0065637909 6.0402021e-08 9.6980924e-07 -5.5208241e-07 -2.3652076e-07 -0.0065637909 0 1570500 -0.0065637911 -0.0065637911 5.9213899e-08 9.530708e-07 -5.4261405e-07 -2.3281506e-07 -0.0065637911 0 1570600 -0.0065637914 -0.0065637914 5.805385e-08 9.3673849e-07 -5.3337613e-07 -2.2920081e-07 -0.0065637914 0 1570700 -0.0065637916 -0.0065637916 5.6921146e-08 9.2080049e-07 -5.2436195e-07 -2.2567511e-07 -0.0065637916 0 1570800 -0.0065637919 -0.0065637919 5.5815086e-08 9.0524537e-07 -5.1556494e-07 -2.2223518e-07 -0.0065637919 0 1570900 -0.0065637921 -0.0065637921 5.4734997e-08 8.9006208e-07 -5.0697878e-07 -2.1887832e-07 -0.0065637921 0 1571000 -0.0065637924 -0.0065637924 5.368022e-08 8.7523992e-07 -4.9859735e-07 -2.1560191e-07 -0.0065637924 0 1571100 -0.0065637926 -0.0065637926 5.2650076e-08 8.607685e-07 -4.9041474e-07 -2.1240353e-07 -0.0065637926 0 1571200 -0.0065637928 -0.0065637928 5.1643953e-08 8.4663779e-07 -4.8242522e-07 -2.0928071e-07 -0.0065637928 0 1571300 -0.0065637931 -0.0065637931 5.0661223e-08 8.3283807e-07 -4.7462322e-07 -2.0623117e-07 -0.0065637931 0 1571400 -0.0065637933 -0.0065637933 4.9701283e-08 8.1935991e-07 -4.6700338e-07 -2.0325268e-07 -0.0065637933 0 1571500 -0.0065637935 -0.0065637935 4.8763525e-08 8.0619416e-07 -4.5956049e-07 -2.0034309e-07 -0.0065637935 0 1571600 -0.0065637938 -0.0065637938 4.7847396e-08 7.9333204e-07 -4.5228953e-07 -1.9750032e-07 -0.0065637938 0 1571700 -0.006563794 -0.006563794 4.6952311e-08 7.8076494e-07 -4.4518562e-07 -1.9472239e-07 -0.006563794 0 1571800 -0.0065637942 -0.0065637942 4.6077742e-08 7.684846e-07 -4.3824402e-07 -1.9200735e-07 -0.0065637942 0 1571900 -0.0065637944 -0.0065637944 4.5223141e-08 7.5648298e-07 -4.3146019e-07 -1.8935337e-07 -0.0065637944 0 1572000 -0.0065637946 -0.0065637946 4.4387999e-08 7.4475228e-07 -4.2482966e-07 -1.8675862e-07 -0.0065637946 0 1572100 -0.0065637948 -0.0065637948 4.3571803e-08 7.3328498e-07 -4.1834818e-07 -1.8422139e-07 -0.0065637948 0 1572200 -0.0065637951 -0.0065637951 4.2774052e-08 7.2207374e-07 -4.1201156e-07 -1.8174002e-07 -0.0065637951 0 1572300 -0.0065637953 -0.0065637953 4.1994271e-08 7.1111151e-07 -4.058158e-07 -1.7931289e-07 -0.0065637953 0 1572400 -0.0065637955 -0.0065637955 4.1231997e-08 7.0039141e-07 -3.9975699e-07 -1.7693843e-07 -0.0065637955 0 1572500 -0.0065637957 -0.0065637957 4.048676e-08 6.8990678e-07 -3.9383135e-07 -1.7461515e-07 -0.0065637957 0 1572600 -0.0065637959 -0.0065637959 3.9758132e-08 6.7965119e-07 -3.8803521e-07 -1.7234158e-07 -0.0065637959 0 1572700 -0.0065637961 -0.0065637961 3.9045664e-08 6.6961838e-07 -3.8236505e-07 -1.7011634e-07 -0.0065637961 0 1572800 -0.0065637963 -0.0065637963 3.8348942e-08 6.5980228e-07 -3.768174e-07 -1.6793806e-07 -0.0065637963 0 1572900 -0.0065637965 -0.0065637965 3.7667556e-08 6.5019702e-07 -3.7138894e-07 -1.6580542e-07 -0.0065637965 0 1573000 -0.0065637967 -0.0065637967 3.7001113e-08 6.4079692e-07 -3.6607643e-07 -1.6371715e-07 -0.0065637967 0 1573100 -0.0065637969 -0.0065637969 3.634922e-08 6.3159645e-07 -3.6087675e-07 -1.6167204e-07 -0.0065637969 0 1573200 -0.0065637971 -0.0065637971 3.5711492e-08 6.2259024e-07 -3.5578685e-07 -1.5966891e-07 -0.0065637971 0 1573300 -0.0065637973 -0.0065637973 3.5087565e-08 6.1377312e-07 -3.5080381e-07 -1.5770662e-07 -0.0065637973 0 1573400 -0.0065637975 -0.0065637975 3.4477086e-08 6.0514003e-07 -3.4592476e-07 -1.5578402e-07 -0.0065637975 0 1573500 -0.0065637976 -0.0065637976 3.38797e-08 5.966861e-07 -3.4114693e-07 -1.5390007e-07 -0.0065637976 0 1573600 -0.0065637978 -0.0065637978 3.3295081e-08 5.8840659e-07 -3.3646763e-07 -1.5205372e-07 -0.0065637978 0 1573700 -0.006563798 -0.006563798 3.2722889e-08 5.802969e-07 -3.3188427e-07 -1.5024396e-07 -0.006563798 0 1573800 -0.0065637982 -0.0065637982 3.2162799e-08 5.7235257e-07 -3.2739432e-07 -1.4846985e-07 -0.0065637982 0 1573900 -0.0065637984 -0.0065637984 3.1614514e-08 5.6456928e-07 -3.2299534e-07 -1.467304e-07 -0.0065637984 0 1574000 -0.0065637986 -0.0065637986 3.107772e-08 5.5694283e-07 -3.1868494e-07 -1.4502473e-07 -0.0065637986 0 1574100 -0.0065637987 -0.0065637987 3.055212e-08 5.4946915e-07 -3.1446083e-07 -1.4335196e-07 -0.0065637987 0 1574124 -0.0065637988 -0.0065637988 3.0427616e-08 5.4769775e-07 -3.1345962e-07 -1.4295528e-07 -0.0065637988 0 Loop time of 46.482 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656376009024 -0.00656379878593 -0.00656379878771 Force two-norm initial, final = 1.20961e-05 1.33596e-06 Force max component initial, final = 1.0114e-05 2.26432e-07 Final line search alpha, max atom move = 1 2.26432e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.883 | 41.883 | 41.883 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1487 | 1.1487 | 1.1487 | 0.0 | 2.47 Output | 0.027231 | 0.027231 | 0.027231 | 0.0 | 0.06 Modify | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.02 Other | | 3.412 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574124 -0.0065632425 -0.0065632425 0.00080103861 -0.00017440844 0.00057404775 0.0020034765 -0.0065632425 0 1574200 -0.0065632429 -0.0065632429 1.4221286e-07 -3.7076264e-06 1.1786627e-06 2.9556023e-06 -0.0065632429 0 1574300 -0.0065632432 -0.0065632432 1.2664911e-07 1.7800606e-06 -9.9821669e-07 -4.0189653e-07 -0.0065632432 0 1574400 -0.0065632436 -0.0065632436 1.2384518e-07 1.7505897e-06 -9.8555438e-07 -3.9349977e-07 -0.0065632436 0 1574500 -0.0065632439 -0.0065632439 1.2109288e-07 1.7109598e-06 -9.6318602e-07 -3.8449515e-07 -0.0065632439 0 1574600 -0.0065632442 -0.0065632442 1.1840368e-07 1.672442e-06 -9.4143996e-07 -3.7579096e-07 -0.0065632442 0 1574700 -0.0065632446 -0.0065632446 1.1577666e-07 1.6350304e-06 -9.2032687e-07 -3.6737351e-07 -0.0065632446 0 1574800 -0.0065632449 -0.0065632449 1.1321083e-07 1.5986896e-06 -8.9982606e-07 -3.5923111e-07 -0.0065632449 0 1574900 -0.0065632452 -0.0065632452 1.1070515e-07 1.5633855e-06 -8.7991742e-07 -3.5135268e-07 -0.0065632452 0 1575000 -0.0065632455 -0.0065632455 1.0825857e-07 1.529085e-06 -8.6058161e-07 -3.4372763e-07 -0.0065632455 0 1575100 -0.0065632458 -0.0065632458 1.0587004e-07 1.4957559e-06 -8.4179994e-07 -3.3634588e-07 -0.0065632458 0 1575200 -0.0065632461 -0.0065632461 1.0353845e-07 1.4633676e-06 -8.235544e-07 -3.2919782e-07 -0.0065632461 0 1575300 -0.0065632464 -0.0065632464 1.0126273e-07 1.4318901e-06 -8.0582761e-07 -3.2227429e-07 -0.0065632464 0 1575400 -0.0065632466 -0.0065632466 9.9041755e-08 1.4012946e-06 -7.8860279e-07 -3.1556656e-07 -0.0065632466 0 1575500 -0.0065632469 -0.0065632469 9.6874409e-08 1.3715533e-06 -7.7186378e-07 -3.0906627e-07 -0.0065632469 0 1575600 -0.0065632472 -0.0065632472 9.4759595e-08 1.3426392e-06 -7.5559492e-07 -3.0276547e-07 -0.0065632472 0 1575700 -0.0065632474 -0.0065632474 9.2696192e-08 1.3145263e-06 -7.3978118e-07 -2.9665655e-07 -0.0065632474 0 1575800 -0.0065632477 -0.0065632477 9.0683091e-08 1.2871895e-06 -7.2440799e-07 -2.9073226e-07 -0.0065632477 0 1575900 -0.006563248 -0.006563248 8.871919e-08 1.2606045e-06 -7.0946132e-07 -2.8498564e-07 -0.006563248 0 1576000 -0.0065632482 -0.0065632482 8.6803394e-08 1.2347479e-06 -6.9492761e-07 -2.7941007e-07 -0.0065632482 0 1576100 -0.0065632485 -0.0065632485 8.4934599e-08 1.2095967e-06 -6.8079374e-07 -2.739992e-07 -0.0065632485 0 1576200 -0.0065632487 -0.0065632487 8.3111741e-08 1.1851293e-06 -6.6704712e-07 -2.6874698e-07 -0.0065632487 0 1576300 -0.0065632489 -0.0065632489 8.1333754e-08 1.1613243e-06 -6.5367549e-07 -2.6364758e-07 -0.0065632489 0 1576400 -0.0065632492 -0.0065632492 7.9599574e-08 1.1381613e-06 -6.4066708e-07 -2.5869548e-07 -0.0065632492 0 1576500 -0.0065632494 -0.0065632494 7.7908158e-08 1.1156204e-06 -6.2801054e-07 -2.5388535e-07 -0.0065632494 0 1576600 -0.0065632497 -0.0065632497 7.6258478e-08 1.0936824e-06 -6.1569483e-07 -2.492121e-07 -0.0065632497 0 1576700 -0.0065632499 -0.0065632499 7.4649528e-08 1.0723288e-06 -6.0370933e-07 -2.4467085e-07 -0.0065632499 0 1576800 -0.0065632501 -0.0065632501 7.3080321e-08 1.0515417e-06 -5.9204377e-07 -2.4025693e-07 -0.0065632501 0 1576900 -0.0065632503 -0.0065632503 7.1549862e-08 1.0313037e-06 -5.8068824e-07 -2.3596586e-07 -0.0065632503 0 1577000 -0.0065632505 -0.0065632505 7.0057188e-08 1.0115981e-06 -5.6963316e-07 -2.3179337e-07 -0.0065632505 0 1577100 -0.0065632508 -0.0065632508 6.8601366e-08 9.9240868e-07 -5.5886926e-07 -2.2773532e-07 -0.0065632508 0 1577200 -0.006563251 -0.006563251 6.7181463e-08 9.7371976e-07 -5.483876e-07 -2.2378777e-07 -0.006563251 0 1577300 -0.0065632512 -0.0065632512 6.5796562e-08 9.5551614e-07 -5.3817951e-07 -2.1994694e-07 -0.0065632512 0 1577400 -0.0065632514 -0.0065632514 6.444578e-08 9.3778317e-07 -5.2823664e-07 -2.1620919e-07 -0.0065632514 0 1577500 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-0.0065632533 5.2631339e-08 7.8343318e-07 -4.417419e-07 -1.8379726e-07 -0.0065632533 0 1578500 -0.0065632535 -0.0065632535 5.160222e-08 7.7003483e-07 -4.3423746e-07 -1.809907e-07 -0.0065632535 0 1578600 -0.0065632537 -0.0065632537 5.0597928e-08 7.5696409e-07 -4.2691704e-07 -1.7825326e-07 -0.0065632537 0 1578700 -0.0065632539 -0.0065632539 4.961781e-08 7.442114e-07 -4.197752e-07 -1.7558276e-07 -0.0065632539 0 1578800 -0.0065632541 -0.0065632541 4.8661216e-08 7.3176746e-07 -4.1280671e-07 -1.729771e-07 -0.0065632541 0 1578900 -0.0065632542 -0.0065632542 4.7727525e-08 7.1962332e-07 -4.0600648e-07 -1.7043426e-07 -0.0065632542 0 1579000 -0.0065632544 -0.0065632544 4.6816127e-08 7.0777029e-07 -3.9936962e-07 -1.6795229e-07 -0.0065632544 0 1579100 -0.0065632546 -0.0065632546 4.5926417e-08 6.9619994e-07 -3.9289137e-07 -1.6552932e-07 -0.0065632546 0 1579200 -0.0065632548 -0.0065632548 4.5057827e-08 6.8490414e-07 -3.8656713e-07 -1.6316353e-07 -0.0065632548 0 1579300 -0.0065632549 -0.0065632549 4.420978e-08 6.7387498e-07 -3.8039245e-07 -1.6085319e-07 -0.0065632549 0 1579400 -0.0065632551 -0.0065632551 4.338174e-08 6.6310483e-07 -3.7436301e-07 -1.585966e-07 -0.0065632551 0 1579500 -0.0065632553 -0.0065632553 4.2573149e-08 6.5258628e-07 -3.6847466e-07 -1.5639217e-07 -0.0065632553 0 1579600 -0.0065632554 -0.0065632554 4.1783515e-08 6.4231218e-07 -3.6272333e-07 -1.542383e-07 -0.0065632554 0 1579700 -0.0065632556 -0.0065632556 4.1012307e-08 6.3227555e-07 -3.5710512e-07 -1.5213351e-07 -0.0065632556 0 1579800 -0.0065632558 -0.0065632558 4.0259043e-08 6.2246973e-07 -3.5161627e-07 -1.5007633e-07 -0.0065632558 0 1579900 -0.0065632559 -0.0065632559 3.9523235e-08 6.1288814e-07 -3.4625307e-07 -1.4806536e-07 -0.0065632559 0 1580000 -0.0065632561 -0.0065632561 3.8804423e-08 6.0352448e-07 -3.4101197e-07 -1.4609924e-07 -0.0065632561 0 1580100 -0.0065632563 -0.0065632563 3.8102143e-08 5.9437266e-07 -3.3588956e-07 -1.4417666e-07 -0.0065632563 0 1580200 -0.0065632564 -0.0065632564 3.7415959e-08 5.8542674e-07 -3.3088248e-07 -1.4229638e-07 -0.0065632564 0 1580300 -0.0065632566 -0.0065632566 3.6745434e-08 5.7668096e-07 -3.2598751e-07 -1.4045715e-07 -0.0065632566 0 1580400 -0.0065632567 -0.0065632567 3.6090155e-08 5.6812979e-07 -3.2120152e-07 -1.386578e-07 -0.0065632567 0 1580500 -0.0065632569 -0.0065632569 3.5449722e-08 5.597678e-07 -3.1652147e-07 -1.3689717e-07 -0.0065632569 0 1580600 -0.006563257 -0.006563257 3.4823728e-08 5.5158981e-07 -3.1194443e-07 -1.351742e-07 -0.006563257 0 1580700 -0.0065632572 -0.0065632572 3.4211789e-08 5.4359072e-07 -3.0746756e-07 -1.3348779e-07 -0.0065632572 0 1580800 -0.0065632573 -0.0065632573 3.361354e-08 5.3576562e-07 -3.0308808e-07 -1.3183692e-07 -0.0065632573 0 1580900 -0.0065632575 -0.0065632575 3.3028591e-08 5.2810976e-07 -2.9880336e-07 -1.3022063e-07 -0.0065632575 0 1581000 -0.0065632576 -0.0065632576 3.2456613e-08 5.2061852e-07 -2.9461077e-07 -1.2863791e-07 -0.0065632576 0 1581100 -0.0065632578 -0.0065632578 3.1897266e-08 5.1328745e-07 -2.9050781e-07 -1.2708784e-07 -0.0065632578 0 1581200 -0.0065632579 -0.0065632579 3.1350195e-08 5.0611218e-07 -2.8649205e-07 -1.2556955e-07 -0.0065632579 0 1581300 -0.0065632581 -0.0065632581 3.0815084e-08 4.9908852e-07 -2.8256113e-07 -1.2408214e-07 -0.0065632581 0 1581400 -0.0065632582 -0.0065632582 3.0291617e-08 4.922124e-07 -2.7871277e-07 -1.2262478e-07 -0.0065632582 0 1581500 -0.0065632583 -0.0065632583 2.9779491e-08 4.8547985e-07 -2.7494472e-07 -1.2119665e-07 -0.0065632583 0 1581600 -0.0065632585 -0.0065632585 2.9278407e-08 4.7888704e-07 -2.7125486e-07 -1.1979695e-07 -0.0065632585 0 1581700 -0.0065632586 -0.0065632586 2.8788074e-08 4.7243027e-07 -2.6764111e-07 -1.1842495e-07 -0.0065632586 0 1581800 -0.0065632588 -0.0065632588 2.8308196e-08 4.6610591e-07 -2.6410143e-07 -1.1707989e-07 -0.0065632588 0 1581900 -0.0065632589 -0.0065632589 2.783852e-08 4.5991047e-07 -2.6063386e-07 -1.1576105e-07 -0.0065632589 0 1582000 -0.006563259 -0.006563259 2.7378766e-08 4.5384053e-07 -2.572365e-07 -1.1446774e-07 -0.006563259 0 1582100 -0.0065632592 -0.0065632592 2.6928683e-08 4.4789286e-07 -2.539075e-07 -1.1319931e-07 -0.0065632592 0 1582200 -0.0065632593 -0.0065632593 2.6488014e-08 4.420642e-07 -2.5064509e-07 -1.1195507e-07 -0.0065632593 0 1582300 -0.0065632594 -0.0065632594 2.6056517e-08 4.3635149e-07 -2.4744751e-07 -1.1073442e-07 -0.0065632594 0 1582400 -0.0065632596 -0.0065632596 2.5633954e-08 4.307517e-07 -2.4431309e-07 -1.0953675e-07 -0.0065632596 0 1582500 -0.0065632597 -0.0065632597 2.5220092e-08 4.2526192e-07 -2.4124019e-07 -1.0836145e-07 -0.0065632597 0 1582600 -0.0065632598 -0.0065632598 2.4814715e-08 4.1987931e-07 -2.3822721e-07 -1.0720795e-07 -0.0065632598 0 1582700 -0.00656326 -0.00656326 2.4417584e-08 4.1460113e-07 -2.3527265e-07 -1.0607573e-07 -0.00656326 0 1582800 -0.0065632601 -0.0065632601 2.4028516e-08 4.0942473e-07 -2.3237498e-07 -1.049642e-07 -0.0065632601 0 1582900 -0.0065632602 -0.0065632602 2.3647285e-08 4.0434748e-07 -2.2953276e-07 -1.0387287e-07 -0.0065632602 0 1583000 -0.0065632604 -0.0065632604 2.3273701e-08 3.9936688e-07 -2.2674456e-07 -1.0280122e-07 -0.0065632604 0 1583100 -0.0065632605 -0.0065632605 2.2907554e-08 3.9448051e-07 -2.2400908e-07 -1.0174877e-07 -0.0065632605 0 1583200 -0.0065632606 -0.0065632606 2.2548673e-08 3.8968598e-07 -2.2132493e-07 -1.0071504e-07 -0.0065632606 0 1583300 -0.0065632607 -0.0065632607 2.2196869e-08 3.8498099e-07 -2.1869084e-07 -9.9699546e-08 -0.0065632607 0 1583400 -0.0065632609 -0.0065632609 2.1851954e-08 3.803633e-07 -2.1610557e-07 -9.8701869e-08 -0.0065632609 0 1583500 -0.006563261 -0.006563261 2.1513763e-08 3.7583076e-07 -2.135679e-07 -9.7721565e-08 -0.006563261 0 1583600 -0.0065632611 -0.0065632611 2.1182131e-08 3.7138125e-07 -2.1107665e-07 -9.675821e-08 -0.0065632611 0 1583700 -0.0065632612 -0.0065632612 2.0856884e-08 3.6701274e-07 -2.0863068e-07 -9.5811408e-08 -0.0065632612 0 1583800 -0.0065632614 -0.0065632614 2.0537875e-08 3.6272321e-07 -2.0622887e-07 -9.4880722e-08 -0.0065632614 0 1583900 -0.0065632615 -0.0065632615 2.0224933e-08 3.5851075e-07 -2.0387014e-07 -9.396581e-08 -0.0065632615 0 1584000 -0.0065632616 -0.0065632616 1.9917918e-08 3.5437348e-07 -2.0155346e-07 -9.306627e-08 -0.0065632616 0 1584100 -0.0065632617 -0.0065632617 1.9616687e-08 3.5030959e-07 -1.9927778e-07 -9.2181741e-08 -0.0065632617 0 1584124 -0.0065632617 -0.0065632617 1.9545228e-08 3.4934497e-07 -1.9873762e-07 -9.1971665e-08 -0.0065632617 0 Loop time of 46.4204 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656324245274 -0.00656326174589 -0.00656326174708 Force two-norm initial, final = 5.84135e-06 1.0908e-06 Force max component initial, final = 5.28996e-06 1.67052e-07 Final line search alpha, max atom move = 1 1.67052e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.979 | 41.979 | 41.979 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0217 | 1.0217 | 1.0217 | 0.0 | 2.20 Output | 0.039937 | 0.039937 | 0.039937 | 0.0 | 0.09 Modify | 0.094002 | 0.094002 | 0.094002 | 0.0 | 0.20 Other | | 3.286 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584124 -0.0065635264 -0.0065635264 -0.00036321224 0.0003429475 -0.00037199507 -0.0010605891 -0.0065635264 0 1584200 -0.0065635266 -0.0065635266 -5.2647119e-08 4.4640071e-06 -2.7818838e-06 -1.8400646e-06 -0.0065635266 0 1584300 -0.0065635267 -0.0065635267 -4.8050042e-08 -3.5901441e-07 1.8778331e-07 2.708097e-08 -0.0065635267 0 1584400 -0.0065635268 -0.0065635268 -4.6472846e-08 -3.5522127e-07 1.9054687e-07 2.5255864e-08 -0.0065635268 0 1584500 -0.0065635269 -0.0065635269 -4.4937533e-08 -3.4062441e-07 1.8254322e-07 2.326859e-08 -0.0065635269 0 1584600 -0.0065635271 -0.0065635271 -4.3456232e-08 -3.2648499e-07 1.7477346e-07 2.1342835e-08 -0.0065635271 0 1584700 -0.0065635272 -0.0065635272 -4.2026962e-08 -3.1281868e-07 1.6726235e-07 1.9475448e-08 -0.0065635272 0 1584800 -0.0065635273 -0.0065635273 -4.0647754e-08 -2.9960998e-07 1.6000159e-07 1.7665127e-08 -0.0065635273 0 1584900 -0.0065635274 -0.0065635274 -3.9316753e-08 -2.8684382e-07 1.5298304e-07 1.5910516e-08 -0.0065635274 0 1585000 -0.0065635275 -0.0065635275 -3.8032173e-08 -2.7450567e-07 1.4619885e-07 1.4210298e-08 -0.0065635275 0 1585100 -0.0065635276 -0.0065635276 -3.679228e-08 -2.6258142e-07 1.3964141e-07 1.2563165e-08 -0.0065635276 0 1585200 -0.0065635277 -0.0065635277 -3.5595442e-08 -2.5105749e-07 1.3330336e-07 1.0967804e-08 -0.0065635277 0 1585300 -0.0065635278 -0.0065635278 -3.4440072e-08 -2.3992071e-07 1.2717755e-07 9.4229435e-09 -0.0065635278 0 1585400 -0.0065635279 -0.0065635279 -3.3324648e-08 -2.2915837e-07 1.2125712e-07 7.9273041e-09 -0.0065635279 0 1585500 -0.006563528 -0.006563528 -3.2247738e-08 -2.1875819e-07 1.1553537e-07 6.4796042e-09 -0.006563528 0 1585600 -0.0065635281 -0.0065635281 -3.1207925e-08 -2.0870826e-07 1.1000587e-07 5.0786176e-09 -0.0065635281 0 1585700 -0.0065635282 -0.0065635282 -3.0203874e-08 -1.989971e-07 1.0466235e-07 3.7231272e-09 -0.0065635282 0 1585800 -0.0065635283 -0.0065635283 -2.9234288e-08 -1.8961359e-07 9.9498797e-08 2.4119332e-09 -0.0065635283 0 1585900 -0.0065635284 -0.0065635284 -2.8297952e-08 -1.8054699e-07 9.4509323e-08 1.1438146e-09 -0.0065635284 0 1586000 -0.0065635285 -0.0065635285 -2.7393662e-08 -1.7178693e-07 8.9688304e-08 -8.2360192e-11 -0.0065635285 0 1586100 -0.0065635286 -0.0065635286 -2.6520272e-08 -1.6332335e-07 8.5030271e-08 -1.2677375e-09 -0.0065635286 0 1586200 -0.0065635287 -0.0065635287 -2.5676692e-08 -1.5514652e-07 8.0529905e-08 -2.4134572e-09 -0.0065635287 0 1586300 -0.0065635288 -0.0065635288 -2.4861867e-08 -1.472471e-07 7.6182106e-08 -3.5206046e-09 -0.0065635288 0 1586400 -0.0065635289 -0.0065635289 -2.4074788e-08 -1.3961599e-07 7.1981894e-08 -4.5902696e-09 -0.0065635289 0 1586500 -0.006563529 -0.006563529 -2.3314462e-08 -1.3224439e-07 6.79245e-08 -5.6234948e-09 -0.006563529 0 1586600 -0.0065635291 -0.0065635291 -2.2579962e-08 -1.2512385e-07 6.4005277e-08 -6.6213158e-09 -0.0065635291 0 1586700 -0.0065635292 -0.0065635292 -2.1870384e-08 -1.1824613e-07 6.021973e-08 -7.5847515e-09 -0.0065635292 0 1586800 -0.0065635293 -0.0065635293 -2.1184866e-08 -1.1160332e-07 5.6563517e-08 -8.5147915e-09 -0.0065635293 0 1586900 -0.0065635294 -0.0065635294 -2.0522551e-08 -1.0518773e-07 5.3032447e-08 -9.4123672e-09 -0.0065635294 0 1587000 -0.0065635295 -0.0065635295 -1.988266e-08 -9.8991953e-08 4.962245e-08 -1.0278475e-08 -0.0065635295 0 1587100 -0.0065635295 -0.0065635295 -1.9264397e-08 -9.3008799e-08 4.6329597e-08 -1.111399e-08 -0.0065635295 0 1587200 -0.0065635296 -0.0065635296 -1.8667024e-08 -8.7231331e-08 4.3150089e-08 -1.1919832e-08 -0.0065635296 0 1587300 -0.0065635297 -0.0065635297 -1.8089828e-08 -8.1652849e-08 4.0080238e-08 -1.2696872e-08 -0.0065635297 0 1587400 -0.0065635298 -0.0065635298 -1.7532112e-08 -7.6266854e-08 3.7116483e-08 -1.3445965e-08 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0 1588400 -0.0065635307 -0.0065635307 -1.2891074e-08 -3.1710252e-08 1.2609607e-08 -1.9572579e-08 -0.0065635307 0 1588500 -0.0065635308 -0.0065635308 -1.2508563e-08 -2.8069645e-08 1.0608616e-08 -2.0064661e-08 -0.0065635308 0 1588600 -0.0065635309 -0.0065635309 -1.2138946e-08 -2.4558459e-08 8.6790613e-09 -2.0537441e-08 -0.0065635309 0 1588700 -0.0065635309 -0.0065635309 -1.1781804e-08 -2.117248e-08 6.8186113e-09 -2.0991543e-08 -0.0065635309 0 1588800 -0.006563531 -0.006563531 -1.143671e-08 -1.7907622e-08 5.0250262e-09 -2.1427535e-08 -0.006563531 0 1588900 -0.0065635311 -0.0065635311 -1.1103269e-08 -1.4759972e-08 3.2961388e-09 -2.1845974e-08 -0.0065635311 0 1589000 -0.0065635312 -0.0065635312 -1.0781097e-08 -1.1725718e-08 1.6298602e-09 -2.2247434e-08 -0.0065635312 0 1589100 -0.0065635313 -0.0065635313 -1.0469819e-08 -8.8011779e-09 2.4148817e-11 -2.2632426e-08 -0.0065635313 0 1589200 -0.0065635314 -0.0065635314 -1.0169061e-08 -5.9827782e-09 -1.5229356e-09 -2.3001469e-08 -0.0065635314 0 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-0.0065635348 -0.0065635348 -3.4613712e-09 5.1749935e-08 -3.2980335e-08 -2.9153713e-08 -0.0065635348 0 1593900 -0.0065635349 -0.0065635349 -3.408191e-09 5.2075784e-08 -3.3151401e-08 -2.9148956e-08 -0.0065635349 0 1594000 -0.006563535 -0.006563535 -3.3572141e-09 5.237999e-08 -3.3310548e-08 -2.9141084e-08 -0.006563535 0 1594100 -0.006563535 -0.006563535 -3.3083644e-09 5.2663279e-08 -3.3458178e-08 -2.9130195e-08 -0.006563535 0 1594124 -0.0065635351 -0.0065635351 -3.296953e-09 5.2728232e-08 -3.3491933e-08 -2.9127158e-08 -0.0065635351 0 Loop time of 46.5101 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656352644285 -0.00656353506142 -0.00656353506212 Force two-norm initial, final = 3.28969e-06 8.3403e-07 Force max component initial, final = 2.80051e-06 1.43868e-07 Final line search alpha, max atom move = 1 1.43868e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.275 | 42.275 | 42.275 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93897 | 0.93897 | 0.93897 | 0.0 | 2.02 Output | 0.019683 | 0.019683 | 0.019683 | 0.0 | 0.04 Modify | 0.08422 | 0.08422 | 0.08422 | 0.0 | 0.18 Other | | 3.192 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594124 -0.0065643476 -0.0065643476 -0.0011265699 0.0012822648 -0.0012880522 -0.0033739223 -0.0065643476 0 1594200 -0.0065643485 -0.0065643485 -2.7239942e-07 1.4949102e-05 -1.0004293e-05 -5.7620073e-06 -0.0065643485 0 1594300 -0.0065643489 -0.0065643489 -2.5882192e-07 -2.2088315e-06 1.191792e-06 2.405738e-07 -0.0065643489 0 1594400 -0.0065643493 -0.0065643493 -2.5098944e-07 -2.189285e-06 1.1993758e-06 2.369409e-07 -0.0065643493 0 1594500 -0.0065643497 -0.0065643497 -2.4340185e-07 -2.1304197e-06 1.1675328e-06 2.3268142e-07 -0.0065643497 0 1594600 -0.00656435 -0.00656435 -2.3609913e-07 -2.0731807e-06 1.1364821e-06 2.2840116e-07 -0.00656435 0 1594700 -0.0065643503 -0.0065643503 -2.2906888e-07 -2.0176302e-06 1.1063194e-06 2.241042e-07 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-0.0065643611 -0.0065643611 -3.1843328e-08 -2.5103127e-07 1.3472282e-07 2.0778468e-08 -0.0065643611 0 1604000 -0.0065643612 -0.0065643612 -3.1407356e-08 -2.4669151e-07 1.3231796e-07 2.0151484e-08 -0.0065643612 0 1604100 -0.0065643612 -0.0065643612 -3.0981801e-08 -2.4245549e-07 1.2997071e-07 1.9539381e-08 -0.0065643612 0 1604124 -0.0065643612 -0.0065643612 -3.0881185e-08 -2.4145396e-07 1.2941576e-07 1.9394649e-08 -0.0065643612 0 Loop time of 46.6008 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065643475571 -0.00656436123413 -0.00656436123476 Force two-norm initial, final = 1.03284e-05 7.92359e-07 Force max component initial, final = 8.90872e-06 1.26927e-07 Final line search alpha, max atom move = 1 1.26927e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.028 | 42.028 | 42.028 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1668 | 1.1668 | 1.1668 | 0.0 | 2.50 Output | 0.019932 | 0.019932 | 0.019932 | 0.0 | 0.04 Modify | 0.031565 | 0.031565 | 0.031565 | 0.0 | 0.07 Other | | 3.355 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604124 -0.0065656619 -0.0065656619 -0.001801081 0.0021885901 -0.0021685314 -0.0054233018 -0.0065656619 0 1604200 -0.0065656645 -0.0065656645 -4.9212871e-07 2.5492362e-05 -1.7418841e-05 -9.5499076e-06 -0.0065656645 0 1604300 -0.0065656656 -0.0065656656 -4.7093885e-07 -3.5853032e-06 1.9371962e-06 2.3529046e-07 -0.0065656656 0 1604400 -0.0065656666 -0.0065656666 -4.5628957e-07 -3.5636363e-06 1.9569762e-06 2.3779147e-07 -0.0065656666 0 1604500 -0.0065656676 -0.0065656676 -4.4214751e-07 -3.4743435e-06 1.9092565e-06 2.3864446e-07 -0.0065656676 0 1604600 -0.0065656685 -0.0065656685 -4.2857283e-07 -3.3873863e-06 1.8626047e-06 2.3906312e-07 -0.0065656685 0 1604700 -0.0065656694 -0.0065656694 -4.1553884e-07 -3.3028877e-06 1.8171945e-06 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-0.0065656952 0 1613900 -0.0065656953 -0.0065656953 -6.197216e-08 -5.1254098e-07 2.8096775e-07 4.5656744e-08 -0.0065656953 0 1614000 -0.0065656954 -0.0065656954 -6.1174041e-08 -5.0499939e-07 2.7674965e-07 4.4727618e-08 -0.0065656954 0 1614100 -0.0065656955 -0.0065656955 -6.03938e-08 -4.9762435e-07 2.7262479e-07 4.3818152e-08 -0.0065656955 0 1614124 -0.0065656956 -0.0065656956 -6.0209151e-08 -4.9587863e-07 2.7164843e-07 4.3602751e-08 -0.0065656956 0 Loop time of 46.6186 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656566185723 -0.00656569556929 -0.0065656955704 Force two-norm initial, final = 1.68224e-05 1.05232e-06 Force max component initial, final = 1.4319e-05 1.99013e-07 Final line search alpha, max atom move = 1 1.99013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.968 | 41.968 | 41.968 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2615 | 1.2615 | 1.2615 | 0.0 | 2.71 Output | 0.0032706 | 0.0032706 | 0.0032706 | 0.0 | 0.01 Modify | 0.031459 | 0.031459 | 0.031459 | 0.0 | 0.07 Other | | 3.354 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614124 -0.0065673873 -0.0065673873 -0.0023304152 0.0030550893 -0.0030038767 -0.0070424583 -0.0065673873 0 1614200 -0.006567392 -0.006567392 -6.6718714e-07 3.611078e-05 -2.522439e-05 -1.2887952e-05 -0.006567392 0 1614300 -0.0065673941 -0.0065673941 -6.4092007e-07 -4.2817937e-06 2.3156324e-06 4.3401089e-08 -0.0065673941 0 1614400 -0.006567396 -0.006567396 -6.2050666e-07 -4.2748913e-06 2.3562726e-06 5.7098682e-08 -0.006567396 0 1614500 -0.0065673978 -0.0065673978 -6.0084648e-07 -4.1724153e-06 2.3021243e-06 6.7751529e-08 -0.0065673978 0 1614600 -0.0065673996 -0.0065673996 -5.8201256e-07 -4.0724833e-06 2.2490421e-06 7.7403531e-08 -0.0065673996 0 1614700 -0.0065674013 -0.0065674013 -5.639643e-07 -3.9752912e-06 2.1972826e-06 8.611567e-08 -0.0065674013 0 1614800 -0.0065674029 -0.0065674029 -5.46663e-07 -3.8807614e-06 2.1468169e-06 9.395549e-08 -0.0065674029 0 1614900 -0.0065674044 -0.0065674044 -5.3007209e-07 -3.788818e-06 2.0976157e-06 1.0098605e-07 -0.0065674044 0 1615000 -0.0065674059 -0.0065674059 -5.14157e-07 -3.6993872e-06 2.04965e-06 1.0726625e-07 -0.0065674059 0 1615100 -0.0065674074 -0.0065674074 -4.9888508e-07 -3.6123974e-06 2.0028912e-06 1.1285103e-07 -0.0065674074 0 1615200 -0.0065674087 -0.0065674087 -4.8422538e-07 -3.5277789e-06 1.957311e-06 1.1779168e-07 -0.0065674087 0 1615300 -0.00656741 -0.00656741 -4.7014872e-07 -3.4454641e-06 1.9128819e-06 1.2213604e-07 -0.00656741 0 1615400 -0.0065674113 -0.0065674113 -4.566274e-07 -3.3653872e-06 1.8695763e-06 1.2592877e-07 -0.0065674113 0 1615500 -0.0065674125 -0.0065674125 -4.4363526e-07 -3.2874846e-06 1.8273674e-06 1.2921149e-07 -0.0065674125 0 1615600 -0.0065674137 -0.0065674137 -4.3114752e-07 -3.2116943e-06 1.7862287e-06 1.3202303e-07 -0.0065674137 0 1615700 -0.0065674148 -0.0065674148 -4.1914072e-07 -3.137956e-06 1.7461343e-06 1.3439961e-07 -0.0065674148 0 1615800 -0.0065674159 -0.0065674159 -4.0759261e-07 -3.0662114e-06 1.7070586e-06 1.3637498e-07 -0.0065674159 0 1615900 -0.0065674169 -0.0065674169 -3.9648215e-07 -2.9964037e-06 1.6689766e-06 1.379806e-07 -0.0065674169 0 1616000 -0.0065674179 -0.0065674179 -3.8578937e-07 -2.9284776e-06 1.6318637e-06 1.3924579e-07 -0.0065674179 0 1616100 -0.0065674189 -0.0065674189 -3.7549536e-07 -2.8623798e-06 1.5956958e-06 1.4019786e-07 -0.0065674189 0 1616200 -0.0065674198 -0.0065674198 -3.6558218e-07 -2.7980581e-06 1.5604493e-06 1.4086223e-07 -0.0065674198 0 1616300 -0.0065674207 -0.0065674207 -3.560328e-07 -2.7354621e-06 1.5261011e-06 1.4126262e-07 -0.0065674207 0 1616400 -0.0065674216 -0.0065674216 -3.4683107e-07 -2.6745426e-06 1.4926284e-06 1.4142104e-07 -0.0065674216 0 1616500 -0.0065674224 -0.0065674224 -3.3796169e-07 -2.6152522e-06 1.4600091e-06 1.4135804e-07 -0.0065674224 0 1616600 -0.0065674233 -0.0065674233 -3.2941009e-07 -2.5575445e-06 1.4282215e-06 1.4109272e-07 -0.0065674233 0 1616700 -0.006567424 -0.006567424 -3.2116247e-07 -2.5013745e-06 1.3972443e-06 1.4064281e-07 -0.006567424 0 1616800 -0.0065674248 -0.0065674248 -3.1320571e-07 -2.4466987e-06 1.3670567e-06 1.4002483e-07 -0.0065674248 0 1616900 -0.0065674255 -0.0065674255 -3.0552732e-07 -2.3934746e-06 1.3376385e-06 1.3925413e-07 -0.0065674255 0 1617000 -0.0065674263 -0.0065674263 -2.9811547e-07 -2.3416611e-06 1.3089697e-06 1.3834495e-07 -0.0065674263 0 1617100 -0.006567427 -0.006567427 -2.9095889e-07 -2.2912183e-06 1.2810311e-06 1.3731056e-07 -0.006567427 0 1617200 -0.0065674276 -0.0065674276 -2.8404687e-07 -2.2421073e-06 1.2538035e-06 1.3616321e-07 -0.0065674276 0 1617300 -0.0065674283 -0.0065674283 -2.7736921e-07 -2.1942905e-06 1.2272685e-06 1.3491432e-07 -0.0065674283 0 1617400 -0.0065674289 -0.0065674289 -2.7091621e-07 -2.1477312e-06 1.2014081e-06 1.3357447e-07 -0.0065674289 0 1617500 -0.0065674296 -0.0065674296 -2.6467864e-07 -2.1023939e-06 1.1762046e-06 1.3215345e-07 -0.0065674296 0 1617600 -0.0065674302 -0.0065674302 -2.5864772e-07 -2.0582442e-06 1.1516407e-06 1.3066035e-07 -0.0065674302 0 1617700 -0.0065674307 -0.0065674307 -2.5281506e-07 -2.0152484e-06 1.1276996e-06 1.2910359e-07 -0.0065674307 0 1617800 -0.0065674313 -0.0065674313 -2.4717269e-07 -1.973374e-06 1.104365e-06 1.2749093e-07 -0.0065674313 0 1617900 -0.0065674319 -0.0065674319 -2.4171301e-07 -1.9325895e-06 1.0816209e-06 1.2582958e-07 -0.0065674319 0 1618000 -0.0065674324 -0.0065674324 -2.3642876e-07 -1.8928641e-06 1.0594517e-06 1.2412619e-07 -0.0065674324 0 1618100 -0.0065674329 -0.0065674329 -2.3131305e-07 -1.8541681e-06 1.037842e-06 1.2238688e-07 -0.0065674329 0 1618200 -0.0065674335 -0.0065674335 -2.2635928e-07 -1.8164725e-06 1.0167773e-06 1.2061733e-07 -0.0065674335 0 1618300 -0.006567434 -0.006567434 -2.2156117e-07 -1.7797491e-06 9.9624287e-07 1.1882275e-07 -0.006567434 0 1618400 -0.0065674345 -0.0065674345 -2.1691269e-07 -1.7439708e-06 9.7622477e-07 1.1700798e-07 -0.0065674345 0 1618500 -0.0065674349 -0.0065674349 -2.1240813e-07 -1.709111e-06 9.5670923e-07 1.1517741e-07 -0.0065674349 0 1618600 -0.0065674354 -0.0065674354 -2.0804201e-07 -1.675144e-06 9.3768287e-07 1.1333511e-07 -0.0065674354 0 1618700 -0.0065674359 -0.0065674359 -2.0380911e-07 -1.6420448e-06 9.1913267e-07 1.1148481e-07 -0.0065674359 0 1618800 -0.0065674363 -0.0065674363 -1.9970441e-07 -1.6097891e-06 9.0104594e-07 1.0962996e-07 -0.0065674363 0 1618900 -0.0065674367 -0.0065674367 -1.9572316e-07 -1.5783535e-06 8.8341031e-07 1.0777367e-07 -0.0065674367 0 1619000 -0.0065674372 -0.0065674372 -1.9186078e-07 -1.5477149e-06 8.6621374e-07 1.059188e-07 -0.0065674372 0 1619100 -0.0065674376 -0.0065674376 -1.8811289e-07 -1.5178512e-06 8.494445e-07 1.0406797e-07 -0.0065674376 0 1619200 -0.006567438 -0.006567438 -1.8447534e-07 -1.4887408e-06 8.3309118e-07 1.0222357e-07 -0.006567438 0 1619300 -0.0065674384 -0.0065674384 -1.8094409e-07 -1.4603627e-06 8.1714266e-07 1.0038776e-07 -0.0065674384 0 1619400 -0.0065674388 -0.0065674388 -1.7751536e-07 -1.4326967e-06 8.0158811e-07 9.8562491e-08 -0.0065674388 0 1619500 -0.0065674392 -0.0065674392 -1.7418545e-07 -1.4057229e-06 7.86417e-07 9.6749552e-08 -0.0065674392 0 1619600 -0.0065674396 -0.0065674396 -1.7095085e-07 -1.3794222e-06 7.716191e-07 9.4950545e-08 -0.0065674396 0 1619700 -0.00656744 -0.00656744 -1.6780821e-07 -1.3537759e-06 7.571844e-07 9.3166929e-08 -0.00656744 0 1619800 -0.0065674403 -0.0065674403 -1.6475429e-07 -1.328766e-06 7.4310321e-07 9.1399966e-08 -0.0065674403 0 1619900 -0.0065674407 -0.0065674407 -1.6178601e-07 -1.3043749e-06 7.2936606e-07 8.9650827e-08 -0.0065674407 0 1620000 -0.006567441 -0.006567441 -1.589004e-07 -1.2805855e-06 7.1596376e-07 8.7920552e-08 -0.006567441 0 1620100 -0.0065674414 -0.0065674414 -1.5609463e-07 -1.2573813e-06 7.0288736e-07 8.621003e-08 -0.0065674414 0 1620200 -0.0065674417 -0.0065674417 -1.5336596e-07 -1.2347461e-06 6.9012815e-07 8.4520074e-08 -0.0065674417 0 1620300 -0.0065674421 -0.0065674421 -1.5071176e-07 -1.2126643e-06 6.7767766e-07 8.285139e-08 -0.0065674421 0 1620400 -0.0065674424 -0.0065674424 -1.4812954e-07 -1.1911208e-06 6.6552765e-07 8.1204557e-08 -0.0065674424 0 1620500 -0.0065674427 -0.0065674427 -1.4561688e-07 -1.1701009e-06 6.5367011e-07 7.9580106e-08 -0.0065674427 0 1620600 -0.0065674431 -0.0065674431 -1.4317146e-07 -1.1495901e-06 6.4209722e-07 7.7978485e-08 -0.0065674431 0 1620700 -0.0065674434 -0.0065674434 -1.4079104e-07 -1.1295746e-06 6.3080142e-07 7.6400046e-08 -0.0065674434 0 1620800 -0.0065674437 -0.0065674437 -1.3847351e-07 -1.1100409e-06 6.1977531e-07 7.484509e-08 -0.0065674437 0 1620900 -0.006567444 -0.006567444 -1.3621679e-07 -1.0909759e-06 6.0901172e-07 7.3313849e-08 -0.006567444 0 1621000 -0.0065674443 -0.0065674443 -1.3401891e-07 -1.0723669e-06 5.9850367e-07 7.1806501e-08 -0.0065674443 0 1621100 -0.0065674446 -0.0065674446 -1.3187797e-07 -1.0542014e-06 5.8824435e-07 7.0323174e-08 -0.0065674446 0 1621200 -0.0065674449 -0.0065674449 -1.2979213e-07 -1.0364675e-06 5.7822719e-07 6.8863938e-08 -0.0065674449 0 1621300 -0.0065674452 -0.0065674452 -1.2775965e-07 -1.0191535e-06 5.6844574e-07 6.742882e-08 -0.0065674452 0 1621400 -0.0065674455 -0.0065674455 -1.2577882e-07 -1.002248e-06 5.5889377e-07 6.6017823e-08 -0.0065674455 0 1621500 -0.0065674458 -0.0065674458 -1.2384801e-07 -9.8574013e-07 5.4956519e-07 6.4630889e-08 -0.0065674458 0 1621600 -0.006567446 -0.006567446 -1.2196566e-07 -9.6961905e-07 5.4045412e-07 6.3267962e-08 -0.006567446 0 1621700 -0.0065674463 -0.0065674463 -1.2013025e-07 -9.5387445e-07 5.3155479e-07 6.1928901e-08 -0.0065674463 0 1621800 -0.0065674466 -0.0065674466 -1.1834033e-07 -9.3849619e-07 5.2286161e-07 6.0613594e-08 -0.0065674466 0 1621900 -0.0065674469 -0.0065674469 -1.1659448e-07 -9.234745e-07 5.1436918e-07 5.9321864e-08 -0.0065674469 0 1622000 -0.0065674471 -0.0065674471 -1.1489137e-07 -9.0879984e-07 5.0607219e-07 5.8053543e-08 -0.0065674471 0 1622100 -0.0065674474 -0.0065674474 -1.1322969e-07 -8.9446298e-07 4.9796552e-07 5.6808396e-08 -0.0065674474 0 1622200 -0.0065674477 -0.0065674477 -1.1160816e-07 -8.8045488e-07 4.9004416e-07 5.5586224e-08 -0.0065674477 0 1622300 -0.0065674479 -0.0065674479 -1.1002561e-07 -8.6676686e-07 4.8230326e-07 5.4386774e-08 -0.0065674479 0 1622400 -0.0065674482 -0.0065674482 -1.0848084e-07 -8.5339042e-07 4.747381e-07 5.32098e-08 -0.0065674482 0 1622500 -0.0065674484 -0.0065674484 -1.0697272e-07 -8.403173e-07 4.6734409e-07 5.2055039e-08 -0.0065674484 0 1622600 -0.0065674487 -0.0065674487 -1.0550018e-07 -8.2753951e-07 4.6011677e-07 5.0922204e-08 -0.0065674487 0 1622700 -0.0065674489 -0.0065674489 -1.0406216e-07 -8.1504926e-07 4.5305177e-07 4.9811004e-08 -0.0065674489 0 1622800 -0.0065674492 -0.0065674492 -1.0265764e-07 -8.0283899e-07 4.461449e-07 4.8721149e-08 -0.0065674492 0 1622900 -0.0065674494 -0.0065674494 -1.0128567e-07 -7.9090136e-07 4.3939204e-07 4.7652325e-08 -0.0065674494 0 1623000 -0.0065674496 -0.0065674496 -9.9945258e-08 -7.7922921e-07 4.3278919e-07 4.6604246e-08 -0.0065674496 0 1623100 -0.0065674499 -0.0065674499 -9.863552e-08 -7.6781562e-07 4.2633249e-07 4.5576565e-08 -0.0065674499 0 1623200 -0.0065674501 -0.0065674501 -9.7355571e-08 -7.5665384e-07 4.2001814e-07 4.456898e-08 -0.0065674501 0 1623300 -0.0065674503 -0.0065674503 -9.6104552e-08 -7.4573733e-07 4.138425e-07 4.3581173e-08 -0.0065674503 0 1623400 -0.0065674506 -0.0065674506 -9.4881646e-08 -7.3505971e-07 4.0780197e-07 4.2612801e-08 -0.0065674506 0 1623500 -0.0065674508 -0.0065674508 -9.3686048e-08 -7.2461481e-07 4.018931e-07 4.1663561e-08 -0.0065674508 0 1623600 -0.006567451 -0.006567451 -9.2516991e-08 -7.1439658e-07 3.961125e-07 4.0733104e-08 -0.006567451 0 1623700 -0.0065674513 -0.0065674513 -9.1373732e-08 -7.0439922e-07 3.904569e-07 3.982112e-08 -0.0065674513 0 1623800 -0.0065674515 -0.0065674515 -9.0255563e-08 -6.9461703e-07 3.8492309e-07 3.8927244e-08 -0.0065674515 0 1623900 -0.0065674517 -0.0065674517 -8.9161764e-08 -6.8504448e-07 3.7950799e-07 3.8051189e-08 -0.0065674517 0 1624000 -0.0065674519 -0.0065674519 -8.8091674e-08 -6.7567619e-07 3.7420856e-07 3.719261e-08 -0.0065674519 0 1624100 -0.0065674521 -0.0065674521 -8.7044638e-08 -6.6650699e-07 3.6902189e-07 3.6351188e-08 -0.0065674521 0 1624124 -0.0065674522 -0.0065674522 -8.6796715e-08 -6.6433544e-07 3.6779354e-07 3.6151753e-08 -0.0065674522 0 Loop time of 46.1952 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656738734871 -0.00656745217916 -0.00656745218131 Force two-norm initial, final = 2.22542e-05 1.466e-06 Force max component initial, final = 1.85917e-05 3.21336e-07 Final line search alpha, max atom move = 1 3.21336e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.548 | 41.548 | 41.548 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0788 | 1.0788 | 1.0788 | 0.0 | 2.34 Output | 0.0042758 | 0.0042758 | 0.0042758 | 0.0 | 0.01 Modify | 0.069665 | 0.069665 | 0.069665 | 0.0 | 0.15 Other | | 3.494 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624124 -0.0065693904 -0.0065693904 -0.0026477441 0.0038668164 -0.0037768638 -0.0080331848 -0.0065693904 0 1624200 -0.0065693971 -0.0065693971 -7.5252739e-07 4.6579107e-05 -3.351568e-05 -1.5321009e-05 -0.0065693971 0 1624300 -0.0065693999 -0.0065693999 -7.2498349e-07 -4.1613985e-06 2.2361717e-06 -2.4972365e-07 -0.0065693999 0 1624400 -0.0065694027 -0.0065694027 -7.015381e-07 -4.1868346e-06 2.3064578e-06 -2.2423745e-07 -0.0065694027 0 1624500 -0.0065694053 -0.0065694053 -6.7899398e-07 -4.0897471e-06 2.2560617e-06 -2.0329656e-07 -0.0065694053 0 1624600 -0.0065694079 -0.0065694079 -6.5743106e-07 -3.9949329e-06 2.206487e-06 -1.8384731e-07 -0.0065694079 0 1624700 -0.0065694103 -0.0065694103 -6.3679978e-07 -3.9026685e-06 2.1580718e-06 -1.6580272e-07 -0.0065694103 0 1624800 -0.0065694126 -0.0065694126 -6.1705299e-07 -3.812883e-06 2.1107949e-06 -1.4907089e-07 -0.0065694126 0 1624900 -0.0065694149 -0.0065694149 -5.9814615e-07 -3.7255066e-06 2.0646339e-06 -1.3356571e-07 -0.0065694149 0 1625000 -0.006569417 -0.006569417 -5.8003721e-07 -3.6404716e-06 2.0195665e-06 -1.1920655e-07 -0.006569417 0 1625100 -0.0065694191 -0.0065694191 -5.6268644e-07 -3.5577121e-06 1.9755706e-06 -1.059179e-07 -0.0065694191 0 1625200 -0.0065694211 -0.0065694211 -5.4605631e-07 -3.4771641e-06 1.9326241e-06 -9.3629018e-08 -0.0065694211 0 1625300 -0.006569423 -0.006569423 -5.3011135e-07 -3.3987655e-06 1.8907051e-06 -8.2273697e-08 -0.006569423 0 1625400 -0.0065694249 -0.0065694249 -5.1481803e-07 -3.322456e-06 1.8497918e-06 -7.1789939e-08 -0.0065694249 0 1625500 -0.0065694267 -0.0065694267 -5.0014464e-07 -3.2481769e-06 1.8098627e-06 -6.2119664e-08 -0.0065694267 0 1625600 -0.0065694284 -0.0065694284 -4.860612e-07 -3.1758713e-06 1.7708962e-06 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-0.0065694515 0 1627500 -0.0065694524 -0.0065694524 -3.0044448e-07 -2.1120116e-06 1.187032e-06 2.3646103e-08 -0.0065694524 0 1627600 -0.0065694534 -0.0065694534 -2.9379965e-07 -2.0694063e-06 1.1632675e-06 2.4739863e-08 -0.0065694534 0 1627700 -0.0065694543 -0.0065694543 -2.8737863e-07 -2.0278907e-06 1.1400849e-06 2.5669838e-08 -0.0065694543 0 1627800 -0.0065694552 -0.0065694552 -2.8117206e-07 -1.9874344e-06 1.1174698e-06 2.6448485e-08 -0.0065694552 0 1627900 -0.006569456 -0.006569456 -2.7517105e-07 -1.9480083e-06 1.0954077e-06 2.7087421e-08 -0.006569456 0 1628000 -0.0065694569 -0.0065694569 -2.693671e-07 -1.9095837e-06 1.0738849e-06 2.7597527e-08 -0.0065694569 0 1628100 -0.0065694577 -0.0065694577 -2.6375217e-07 -1.8721332e-06 1.0528877e-06 2.7988934e-08 -0.0065694577 0 1628200 -0.0065694585 -0.0065694585 -2.5831856e-07 -1.8356296e-06 1.0324028e-06 2.8271106e-08 -0.0065694585 0 1628300 -0.0065694593 -0.0065694593 -2.5305897e-07 -1.800047e-06 1.0124173e-06 2.8452853e-08 -0.0065694593 0 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-1.2655787e-09 -0.0065694879 0 1633900 -0.0065694883 -0.0065694883 -1.0820359e-07 -7.2545059e-07 4.0258078e-07 -1.7409478e-09 -0.0065694883 0 1634000 -0.0065694886 -0.0065694886 -1.0701556e-07 -7.1606733e-07 3.9722779e-07 -2.2071374e-09 -0.0065694886 0 1634100 -0.006569489 -0.006569489 -1.0585218e-07 -7.0687806e-07 3.9198575e-07 -2.6642213e-09 -0.006569489 0 1634124 -0.0065694891 -0.0065694891 -1.0557657e-07 -7.0470096e-07 3.9074385e-07 -2.7725907e-09 -0.0065694891 0 Loop time of 45.5566 on 1 procs for 10000 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656939041267 -0.00656948905934 -0.00656948906293 Force two-norm initial, final = 2.61509e-05 1.89285e-06 Force max component initial, final = 2.12039e-05 4.27503e-07 Final line search alpha, max atom move = 1 4.27503e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.996 | 40.996 | 40.996 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.28 Output | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 0.01 Modify | 0.05262 | 0.05262 | 0.05262 | 0.0 | 0.12 Other | | 3.464 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634124 -0.0065714669 -0.0065714669 -0.0026723962 0.0045936027 -0.0044569932 -0.0081537982 -0.0065714669 0 1634200 -0.0065714747 -0.0065714747 -7.140859e-07 5.6243854e-05 -4.2163194e-05 -1.6222917e-05 -0.0065714747 0 1634300 -0.006571478 -0.006571478 -6.9014357e-07 -3.2285907e-06 1.6670153e-06 -5.0885529e-07 -0.006571478 0 1634400 -0.0065714811 -0.0065714811 -6.6780285e-07 -3.3009421e-06 1.7739268e-06 -4.7639323e-07 -0.0065714811 0 1634500 -0.0065714842 -0.0065714842 -6.4633953e-07 -3.2262334e-06 1.7369397e-06 -4.4972487e-07 -0.0065714842 0 1634600 -0.0065714871 -0.0065714871 -6.2583638e-07 -3.1531279e-06 1.7003447e-06 -4.247259e-07 -0.0065714871 0 1634700 -0.0065714899 -0.0065714899 -6.0624394e-07 -3.0819837e-06 1.6645528e-06 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-0.0065715394 0 1637500 -0.0065715406 -0.0065715406 -2.9125592e-07 -1.6983307e-06 9.359217e-07 -1.1135878e-07 -0.0065715406 0 1637600 -0.0065715417 -0.0065715417 -2.8513531e-07 -1.6652753e-06 9.1782694e-07 -1.0795758e-07 -0.0065715417 0 1637700 -0.0065715429 -0.0065715429 -2.7922486e-07 -1.6330549e-06 9.0016237e-07 -1.0478201e-07 -0.0065715429 0 1637800 -0.006571544 -0.006571544 -2.7351547e-07 -1.6016465e-06 8.8291773e-07 -1.018176e-07 -0.006571544 0 1637900 -0.0065715451 -0.0065715451 -2.6799852e-07 -1.5710277e-06 8.6608299e-07 -9.9050838e-08 -0.0065715451 0 1638000 -0.0065715462 -0.0065715462 -2.6266583e-07 -1.5411767e-06 8.4964827e-07 -9.6469024e-08 -0.0065715462 0 1638100 -0.0065715473 -0.0065715473 -2.5750959e-07 -1.5120725e-06 8.3360391e-07 -9.4060216e-08 -0.0065715473 0 1638200 -0.0065715483 -0.0065715483 -2.5252239e-07 -1.4836944e-06 8.1794048e-07 -9.1813281e-08 -0.0065715483 0 1638300 -0.0065715494 -0.0065715494 -2.476972e-07 -1.4560225e-06 8.0264866e-07 -8.971773e-08 -0.0065715494 0 1638400 -0.0065715504 -0.0065715504 -2.4302729e-07 -1.4290376e-06 7.8771944e-07 -8.7763719e-08 -0.0065715504 0 1638500 -0.0065715513 -0.0065715513 -2.385063e-07 -1.4027208e-06 7.7314391e-07 -8.5942053e-08 -0.0065715513 0 1638600 -0.0065715523 -0.0065715523 -2.3412814e-07 -1.3770537e-06 7.589134e-07 -8.42441e-08 -0.0065715523 0 1638700 -0.0065715532 -0.0065715532 -2.2988703e-07 -1.3520187e-06 7.450194e-07 -8.2661745e-08 -0.0065715532 0 1638800 -0.0065715542 -0.0065715542 -2.2577746e-07 -1.3275986e-06 7.314536e-07 -8.1187414e-08 -0.0065715542 0 1638900 -0.0065715551 -0.0065715551 -2.2179418e-07 -1.3037765e-06 7.182079e-07 -7.9813975e-08 -0.0065715551 0 1639000 -0.006571556 -0.006571556 -2.179322e-07 -1.2805361e-06 7.0527433e-07 -7.8534778e-08 -0.006571556 0 1639100 -0.0065715569 -0.0065715569 -2.1418674e-07 -1.2578618e-06 6.9264514e-07 -7.7343555e-08 -0.0065715569 0 1639200 -0.0065715577 -0.0065715577 -2.1055323e-07 -1.235738e-06 6.8031277e-07 -7.623444e-08 -0.0065715577 0 1639300 -0.0065715586 -0.0065715586 -2.0702737e-07 -1.21415e-06 6.682698e-07 -7.5201961e-08 -0.0065715586 0 1639400 -0.0065715594 -0.0065715594 -2.0360501e-07 -1.1930831e-06 6.5650899e-07 -7.4240974e-08 -0.0065715594 0 1639500 -0.0065715603 -0.0065715603 -2.0028219e-07 -1.1725232e-06 6.4502328e-07 -7.3346641e-08 -0.0065715603 0 1639600 -0.0065715611 -0.0065715611 -1.9705515e-07 -1.1524568e-06 6.3380578e-07 -7.2514445e-08 -0.0065715611 0 1639700 -0.0065715619 -0.0065715619 -1.9392027e-07 -1.1328704e-06 6.2284976e-07 -7.1740184e-08 -0.0065715619 0 1639800 -0.0065715627 -0.0065715627 -1.9087415e-07 -1.1137512e-06 6.1214862e-07 -7.1019876e-08 -0.0065715627 0 1639900 -0.0065715635 -0.0065715635 -1.8791347e-07 -1.0950866e-06 6.0169599e-07 -7.0349826e-08 -0.0065715635 0 1640000 -0.0065715642 -0.0065715642 -1.850351e-07 -1.0768643e-06 5.9148559e-07 -6.972655e-08 -0.0065715642 0 1640100 -0.006571565 -0.006571565 -1.8223603e-07 -1.0590726e-06 5.8151132e-07 -6.9146788e-08 -0.006571565 0 1640200 -0.0065715657 -0.0065715657 -1.795134e-07 -1.0416999e-06 5.7176721e-07 -6.8607524e-08 -0.0065715657 0 1640300 -0.0065715665 -0.0065715665 -1.7686446e-07 -1.024735e-06 5.6224748e-07 -6.8105884e-08 -0.0065715665 0 1640400 -0.0065715672 -0.0065715672 -1.7428658e-07 -1.008167e-06 5.5294644e-07 -6.7639218e-08 -0.0065715672 0 1640500 -0.0065715679 -0.0065715679 -1.7177726e-07 -9.9198531e-07 5.4385858e-07 -6.7205039e-08 -0.0065715679 0 1640600 -0.0065715686 -0.0065715686 -1.6933406e-07 -9.7617968e-07 5.3497851e-07 -6.6800996e-08 -0.0065715686 0 1640700 -0.0065715693 -0.0065715693 -1.6695469e-07 -9.6074012e-07 5.2630097e-07 -6.6424919e-08 -0.0065715693 0 1640800 -0.00657157 -0.00657157 -1.6463695e-07 -9.4565692e-07 5.1782085e-07 -6.6074771e-08 -0.00657157 0 1640900 -0.0065715707 -0.0065715707 -1.6237872e-07 -9.3092065e-07 5.0953314e-07 -6.574865e-08 -0.0065715707 0 1641000 -0.0065715714 -0.0065715714 -1.6017796e-07 -9.1652211e-07 5.0143301e-07 -6.5444758e-08 -0.0065715714 0 1641100 -0.006571572 -0.006571572 -1.5803273e-07 -9.0245243e-07 4.9351568e-07 -6.5161443e-08 -0.006571572 0 1641200 -0.0065715727 -0.0065715727 -1.5594116e-07 -8.887029e-07 4.8577656e-07 -6.4897145e-08 -0.0065715727 0 1641300 -0.0065715734 -0.0065715734 -1.5390147e-07 -8.7526513e-07 4.7821113e-07 -6.4650426e-08 -0.0065715734 0 1641400 -0.006571574 -0.006571574 -1.5191195e-07 -8.6213093e-07 4.7081501e-07 -6.4419918e-08 -0.006571574 0 1641500 -0.0065715746 -0.0065715746 -1.4997093e-07 -8.4929235e-07 4.6358391e-07 -6.4204353e-08 -0.0065715746 0 1641600 -0.0065715753 -0.0065715753 -1.4807683e-07 -8.3674164e-07 4.5651369e-07 -6.4002555e-08 -0.0065715753 0 1641700 -0.0065715759 -0.0065715759 -1.4622815e-07 -8.2447129e-07 4.4960026e-07 -6.3813426e-08 -0.0065715759 0 1641800 -0.0065715765 -0.0065715765 -1.4442342e-07 -8.12474e-07 4.4283969e-07 -6.3635941e-08 -0.0065715765 0 1641900 -0.0065715771 -0.0065715771 -1.4266123e-07 -8.0074266e-07 4.3622812e-07 -6.346914e-08 -0.0065715771 0 1642000 -0.0065715777 -0.0065715777 -1.4094024e-07 -7.8927037e-07 4.2976179e-07 -6.3312134e-08 -0.0065715777 0 1642100 -0.0065715783 -0.0065715783 -1.3925915e-07 -7.7805042e-07 4.2343706e-07 -6.3164086e-08 -0.0065715783 0 1642200 -0.0065715789 -0.0065715789 -1.3761672e-07 -7.6707628e-07 4.1725036e-07 -6.3024235e-08 -0.0065715789 0 1642300 -0.0065715795 -0.0065715795 -1.3601173e-07 -7.5634159e-07 4.1119824e-07 -6.2891845e-08 -0.0065715795 0 1642400 -0.0065715801 -0.0065715801 -1.3444305e-07 -7.4584021e-07 4.0527731e-07 -6.276626e-08 -0.0065715801 0 1642500 -0.0065715807 -0.0065715807 -1.3290957e-07 -7.3556612e-07 3.9948427e-07 -6.2646855e-08 -0.0065715807 0 1642600 -0.0065715812 -0.0065715812 -1.3141021e-07 -7.255135e-07 3.9381593e-07 -6.2533061e-08 -0.0065715812 0 1642700 -0.0065715818 -0.0065715818 -1.2994394e-07 -7.1567669e-07 3.8826918e-07 -6.2424325e-08 -0.0065715818 0 1642800 -0.0065715824 -0.0065715824 -1.2850978e-07 -7.0605015e-07 3.8284097e-07 -6.2320161e-08 -0.0065715824 0 1642900 -0.0065715829 -0.0065715829 -1.2710677e-07 -6.9662855e-07 3.7752834e-07 -6.2220106e-08 -0.0065715829 0 1643000 -0.0065715835 -0.0065715835 -1.2573399e-07 -6.8740665e-07 3.7232841e-07 -6.2123723e-08 -0.0065715835 0 1643100 -0.006571584 -0.006571584 -1.2439055e-07 -6.783794e-07 3.6723839e-07 -6.2030627e-08 -0.006571584 0 1643200 -0.0065715846 -0.0065715846 -1.2307559e-07 -6.6954186e-07 3.6225554e-07 -6.1940446e-08 -0.0065715846 0 1643300 -0.0065715851 -0.0065715851 -1.2178831e-07 -6.6088925e-07 3.5737719e-07 -6.185285e-08 -0.0065715851 0 1643400 -0.0065715856 -0.0065715856 -1.2052787e-07 -6.5241689e-07 3.5260077e-07 -6.1767496e-08 -0.0065715856 0 1643500 -0.0065715862 -0.0065715862 -1.1929356e-07 -6.4412027e-07 3.4792373e-07 -6.1684145e-08 -0.0065715862 0 1643600 -0.0065715867 -0.0065715867 -1.180846e-07 -6.3599495e-07 3.4334365e-07 -6.1602487e-08 -0.0065715867 0 1643700 -0.0065715872 -0.0065715872 -1.1690028e-07 -6.2803667e-07 3.3885811e-07 -6.1522291e-08 -0.0065715872 0 1643800 -0.0065715877 -0.0065715877 -1.1573993e-07 -6.2024125e-07 3.344648e-07 -6.1443346e-08 -0.0065715877 0 1643900 -0.0065715882 -0.0065715882 -1.1460286e-07 -6.1260461e-07 3.3016145e-07 -6.1365422e-08 -0.0065715882 0 1644000 -0.0065715887 -0.0065715887 -1.1348845e-07 -6.0512284e-07 3.2594584e-07 -6.1288343e-08 -0.0065715887 0 1644100 -0.0065715892 -0.0065715892 -1.1239606e-07 -5.9779208e-07 3.2181584e-07 -6.1211925e-08 -0.0065715892 0 1644124 -0.0065715894 -0.0065715894 -1.121371e-07 -5.9605476e-07 3.2083714e-07 -6.1193673e-08 -0.0065715894 0 Loop time of 43.9806 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657146687867 -0.0065715893569 -0.0065715893619 Force two-norm initial, final = 2.79877e-05 2.23665e-06 Force max component initial, final = 2.15184e-05 5.01389e-07 Final line search alpha, max atom move = 1 5.01389e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.855 | 39.855 | 39.855 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0643 | 1.0643 | 1.0643 | 0.0 | 2.42 Output | 0.0032904 | 0.0032904 | 0.0032904 | 0.0 | 0.01 Modify | 0.068045 | 0.068045 | 0.068045 | 0.0 | 0.15 Other | | 2.99 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644124 -0.0065732235 -0.0065732235 -0.0021612373 0.0055443732 -0.0049664441 -0.0070616409 -0.0065732235 0 1644200 -0.0065732312 -0.0065732312 -5.3698391e-07 6.5874688e-05 -5.2413946e-05 -1.5071694e-05 -0.0065732312 0 1644300 -0.0065732341 -0.0065732341 -5.2716292e-07 -1.7060019e-06 7.0569063e-07 -5.8117748e-07 -0.0065732341 0 1644400 -0.0065732369 -0.0065732369 -5.1076567e-07 -1.8372987e-06 8.5645241e-07 -5.514507e-07 -0.0065732369 0 1644500 -0.0065732396 -0.0065732396 -4.9499394e-07 -1.7965578e-06 8.3970881e-07 -5.2813288e-07 -0.0065732396 0 1644600 -0.0065732422 -0.0065732422 -4.7993848e-07 -1.756471e-06 8.2281801e-07 -5.0616238e-07 -0.0065732422 0 1644700 -0.0065732448 -0.0065732448 -4.6556189e-07 -1.7174852e-06 8.0626147e-07 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-0.0065733373 0 1652900 -0.0065733379 -0.0065733379 -1.1557073e-07 -4.1670976e-07 1.9125342e-07 -1.2125585e-07 -0.0065733379 0 1653000 -0.0065733386 -0.0065733386 -1.1452765e-07 -4.1161478e-07 1.8869327e-07 -1.2066143e-07 -0.0065733386 0 1653100 -0.0065733392 -0.0065733392 -1.1350535e-07 -4.066247e-07 1.8618639e-07 -1.2007774e-07 -0.0065733392 0 1653200 -0.0065733398 -0.0065733398 -1.1250323e-07 -4.0173686e-07 1.8373147e-07 -1.1950431e-07 -0.0065733398 0 1653300 -0.0065733404 -0.0065733404 -1.1152072e-07 -3.9694869e-07 1.8132724e-07 -1.1894071e-07 -0.0065733404 0 1653400 -0.006573341 -0.006573341 -1.1055726e-07 -3.922577e-07 1.7897244e-07 -1.1838652e-07 -0.006573341 0 1653500 -0.0065733416 -0.0065733416 -1.096123e-07 -3.8766145e-07 1.7666591e-07 -1.1784135e-07 -0.0065733416 0 1653600 -0.0065733422 -0.0065733422 -1.0868534e-07 -3.8315761e-07 1.7440643e-07 -1.1730483e-07 -0.0065733422 0 1653700 -0.0065733428 -0.0065733428 -1.0777586e-07 -3.7874383e-07 1.7219287e-07 -1.167766e-07 -0.0065733428 0 1653800 -0.0065733434 -0.0065733434 -1.068834e-07 -3.7441793e-07 1.700241e-07 -1.1625637e-07 -0.0065733434 0 1653900 -0.006573344 -0.006573344 -1.0600747e-07 -3.701777e-07 1.6789907e-07 -1.1574378e-07 -0.006573344 0 1654000 -0.0065733446 -0.0065733446 -1.0514766e-07 -3.6602106e-07 1.6581667e-07 -1.1523858e-07 -0.0065733446 0 1654100 -0.0065733452 -0.0065733452 -1.0430349e-07 -3.6194592e-07 1.6377591e-07 -1.1474046e-07 -0.0065733452 0 1654124 -0.0065733453 -0.0065733453 -1.0410318e-07 -3.609798e-07 1.632922e-07 -1.1462194e-07 -0.0065733453 0 Loop time of 43.9576 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065732234887 -0.006573345323 -0.00657334532878 Force two-norm initial, final = 2.76316e-05 2.40372e-06 Force max component initial, final = 1.86328e-05 5.2127e-07 Final line search alpha, max atom move = 1 5.2127e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.702 | 39.702 | 39.702 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95794 | 0.95794 | 0.95794 | 0.0 | 2.18 Output | 0.0032825 | 0.0032825 | 0.0032825 | 0.0 | 0.01 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 3.263 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654124 -0.0065745129 -0.0065745129 -0.0015311665 0.0058304603 -0.0057189084 -0.0047050515 -0.0065745129 0 1654200 -0.0065745193 -0.0065745193 -2.995625e-07 7.1039251e-05 -6.1610963e-05 -1.0326976e-05 -0.0065745193 0 1654300 -0.0065745211 -0.0065745211 -3.0137624e-07 -2.5038756e-07 -2.4826025e-07 -4.0548091e-07 -0.0065745211 0 1654400 -0.0065745229 -0.0065745229 -2.9342421e-07 -4.2939848e-07 -6.309951e-08 -3.8777463e-07 -0.0065745229 0 1654500 -0.0065745246 -0.0065745246 -2.8572296e-07 -4.2044007e-07 -6.0830706e-08 -3.7589811e-07 -0.0065745246 0 1654600 -0.0065745263 -0.0065745263 -2.7836404e-07 -4.1124769e-07 -5.9169955e-08 -3.6467448e-07 -0.0065745263 0 1654700 -0.0065745279 -0.0065745279 -2.7132967e-07 -4.0233182e-07 -5.7595203e-08 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-0.006574605 -8.7073555e-08 -1.0598333e-07 -2.1807561e-08 -1.3342977e-07 -0.006574605 0 1663800 -0.0065746055 -0.0065746055 -8.6529105e-08 -1.0500467e-07 -2.1708358e-08 -1.3287429e-07 -0.0065746055 0 1663900 -0.0065746061 -0.0065746061 -8.5993266e-08 -1.0404412e-07 -2.1610436e-08 -1.3232524e-07 -0.0065746061 0 1664000 -0.0065746066 -0.0065746066 -8.5465816e-08 -1.0310123e-07 -2.151375e-08 -1.3178246e-07 -0.0065746066 0 1664100 -0.0065746072 -0.0065746072 -8.4946548e-08 -1.021756e-07 -2.1418274e-08 -1.3124577e-07 -0.0065746072 0 1664124 -0.0065746073 -0.0065746073 -8.4823113e-08 -1.0195596e-07 -2.1395528e-08 -1.3111785e-07 -0.0065746073 0 Loop time of 43.926 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657451290271 -0.00657460728388 -0.00657460728933 Force two-norm initial, final = 2.52431e-05 2.33468e-06 Force max component initial, final = 1.5382e-05 4.72103e-07 Final line search alpha, max atom move = 1 4.72103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.537 | 39.537 | 39.537 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1173 | 1.1173 | 1.1173 | 0.0 | 2.54 Output | 0.019657 | 0.019657 | 0.019657 | 0.0 | 0.04 Modify | 0.010772 | 0.010772 | 0.010772 | 0.0 | 0.02 Other | | 3.241 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664124 -0.0065748985 -0.0065748985 -0.00038133052 0.0052743679 -0.0056374968 -0.00078086264 -0.0065748985 0 1664200 -0.0065749027 -0.0065749027 -9.0584116e-08 6.3462429e-05 -6.1524586e-05 -2.2095962e-06 -0.0065749027 0 1664300 -0.0065749033 -0.0065749033 -1.0185928e-07 3.1375981e-07 -4.7225706e-07 -1.470806e-07 -0.0065749033 0 1664400 -0.0065749039 -0.0065749039 -1.0091683e-07 1.3737329e-07 -2.9761977e-07 -1.4250401e-07 -0.0065749039 0 1664500 -0.0065749046 -0.0065749046 -9.9939567e-08 1.3447987e-07 -2.9262976e-07 -1.4166881e-07 -0.0065749046 0 1664600 -0.0065749052 -0.0065749052 -9.8988649e-08 1.3212507e-07 -2.8822192e-07 -1.408691e-07 -0.0065749052 0 1664700 -0.0065749058 -0.0065749058 -9.8063177e-08 1.2982895e-07 -2.8392442e-07 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-0.0065749298 0 1669300 -0.0065749303 -0.0065749303 -7.1715075e-08 6.6299387e-08 -1.6429689e-07 -1.1714772e-07 -0.0065749303 0 1669400 -0.0065749308 -0.0065749308 -7.1350027e-08 6.5518156e-08 -1.6278998e-07 -1.1677826e-07 -0.0065749308 0 1669500 -0.0065749313 -0.0065749313 -7.0990203e-08 6.4752949e-08 -1.6131203e-07 -1.1641152e-07 -0.0065749313 0 1669600 -0.0065749317 -0.0065749317 -7.0635485e-08 6.4003361e-08 -1.5986232e-07 -1.160475e-07 -0.0065749317 0 1669700 -0.0065749322 -0.0065749322 -7.0285737e-08 6.3268989e-08 -1.5844013e-07 -1.1568607e-07 -0.0065749322 0 1669800 -0.0065749327 -0.0065749327 -6.9940841e-08 6.2549451e-08 -1.5704476e-07 -1.1532721e-07 -0.0065749327 0 1669900 -0.0065749331 -0.0065749331 -6.9600679e-08 6.1844373e-08 -1.5567554e-07 -1.1497087e-07 -0.0065749331 0 1670000 -0.0065749336 -0.0065749336 -6.926513e-08 6.1153387e-08 -1.5433182e-07 -1.1461696e-07 -0.0065749336 0 1670100 -0.006574934 -0.006574934 -6.8934091e-08 6.047615e-08 -1.5301295e-07 -1.1426547e-07 -0.006574934 0 1670200 -0.0065749345 -0.0065749345 -6.860745e-08 5.9812296e-08 -1.5171832e-07 -1.1391632e-07 -0.0065749345 0 1670300 -0.006574935 -0.006574935 -6.8285113e-08 5.9161515e-08 -1.5044735e-07 -1.1356951e-07 -0.006574935 0 1670400 -0.0065749354 -0.0065749354 -6.7966962e-08 5.8523469e-08 -1.4919941e-07 -1.1322495e-07 -0.0065749354 0 1670500 -0.0065749359 -0.0065749359 -6.7652918e-08 5.7897834e-08 -1.4797397e-07 -1.1288262e-07 -0.0065749359 0 1670600 -0.0065749363 -0.0065749363 -6.7342888e-08 5.7284302e-08 -1.4677047e-07 -1.125425e-07 -0.0065749363 0 1670700 -0.0065749368 -0.0065749368 -6.7036771e-08 5.6682583e-08 -1.4558837e-07 -1.1220453e-07 -0.0065749368 0 1670800 -0.0065749372 -0.0065749372 -6.673448e-08 5.6092388e-08 -1.4442714e-07 -1.1186869e-07 -0.0065749372 0 1670900 -0.0065749377 -0.0065749377 -6.6435939e-08 5.5513413e-08 -1.4328628e-07 -1.1153495e-07 -0.0065749377 0 1671000 -0.0065749381 -0.0065749381 -6.6141053e-08 5.4945397e-08 -1.421653e-07 -1.1120326e-07 -0.0065749381 0 1671100 -0.0065749385 -0.0065749385 -6.5849755e-08 5.4388073e-08 -1.4106373e-07 -1.108736e-07 -0.0065749385 0 1671200 -0.006574939 -0.006574939 -6.5561961e-08 5.384117e-08 -1.3998109e-07 -1.1054596e-07 -0.006574939 0 1671300 -0.0065749394 -0.0065749394 -6.5277601e-08 5.3304434e-08 -1.3891694e-07 -1.1022029e-07 -0.0065749394 0 1671400 -0.0065749399 -0.0065749399 -6.4996596e-08 5.2777625e-08 -1.3787083e-07 -1.0989658e-07 -0.0065749399 0 1671500 -0.0065749403 -0.0065749403 -6.4718863e-08 5.2260527e-08 -1.3684233e-07 -1.0957479e-07 -0.0065749403 0 1671600 -0.0065749407 -0.0065749407 -6.4444366e-08 5.1752852e-08 -1.3583103e-07 -1.0925491e-07 -0.0065749407 0 1671700 -0.0065749412 -0.0065749412 -6.4173005e-08 5.125441e-08 -1.3483652e-07 -1.0893691e-07 -0.0065749412 0 1671800 -0.0065749416 -0.0065749416 -6.3904741e-08 5.0764969e-08 -1.3385841e-07 -1.0862078e-07 -0.0065749416 0 1671900 -0.006574942 -0.006574942 -6.3639497e-08 5.0284316e-08 -1.3289632e-07 -1.0830649e-07 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-0.0065749458 0 1672900 -0.0065749462 -0.0065749462 -6.1140771e-08 4.591759e-08 -1.2407907e-07 -1.0526083e-07 -0.0065749462 0 1673000 -0.0065749466 -0.0065749466 -6.0905116e-08 4.5520925e-08 -1.2327065e-07 -1.0496563e-07 -0.0065749466 0 1673100 -0.0065749471 -0.0065749471 -6.0671854e-08 4.5130874e-08 -1.2247438e-07 -1.0467206e-07 -0.0065749471 0 1673200 -0.0065749475 -0.0065749475 -6.044095e-08 4.4747276e-08 -1.2168999e-07 -1.0438013e-07 -0.0065749475 0 1673300 -0.0065749479 -0.0065749479 -6.021235e-08 4.436999e-08 -1.2091722e-07 -1.0408982e-07 -0.0065749479 0 1673400 -0.0065749483 -0.0065749483 -5.9986012e-08 4.3998886e-08 -1.2015582e-07 -1.038011e-07 -0.0065749483 0 1673500 -0.0065749487 -0.0065749487 -5.9761898e-08 4.3633805e-08 -1.1940553e-07 -1.0351396e-07 -0.0065749487 0 1673600 -0.0065749491 -0.0065749491 -5.9539976e-08 4.3274621e-08 -1.1866613e-07 -1.0322842e-07 -0.0065749491 0 1673700 -0.0065749495 -0.0065749495 -5.9320198e-08 4.29212e-08 -1.1793736e-07 -1.0294443e-07 -0.0065749495 0 1673800 -0.0065749499 -0.0065749499 -5.9102537e-08 4.2573409e-08 -1.1721901e-07 -1.0266201e-07 -0.0065749499 0 1673900 -0.0065749503 -0.0065749503 -5.8886948e-08 4.2231114e-08 -1.1651085e-07 -1.0238111e-07 -0.0065749503 0 1674000 -0.0065749507 -0.0065749507 -5.8673393e-08 4.189422e-08 -1.1581265e-07 -1.0210175e-07 -0.0065749507 0 1674100 -0.0065749511 -0.0065749511 -5.8461838e-08 4.1562596e-08 -1.1512421e-07 -1.018239e-07 -0.0065749511 0 1674124 -0.0065749512 -0.0065749512 -5.8411365e-08 4.148377e-08 -1.1496042e-07 -1.0175745e-07 -0.0065749512 0 Loop time of 44.0748 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657489852635 -0.0065749511876 -0.00657495119157 Force two-norm initial, final = 2.06244e-05 1.99353e-06 Force max component initial, final = 1.48714e-05 3.6602e-07 Final line search alpha, max atom move = 1 3.6602e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.679 | 39.679 | 39.679 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0771 | 1.0771 | 1.0771 | 0.0 | 2.44 Output | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.01 Modify | 0.084212 | 0.084212 | 0.084212 | 0.0 | 0.19 Other | | 3.231 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674124 -0.0065737719 -0.0065737719 0.0015611869 0.0051217522 -0.0051568574 0.004718666 -0.0065737719 0 1674200 -0.0065737767 -0.0065737767 -1.3019418e-08 5.2391461e-05 -6.0357887e-05 7.9273684e-06 -0.0065737767 0 1674300 -0.0065737776 -0.0065737776 -4.7000288e-08 -6.4685418e-07 9.1351879e-07 -4.0766547e-07 -0.0065737776 0 1674400 -0.0065737785 -0.0065737785 -4.446459e-08 -7.775424e-07 1.0360132e-06 -3.9186456e-07 -0.0065737785 0 1674500 -0.0065737793 -0.0065737793 -4.2112984e-08 -7.5353144e-07 1.0045214e-06 -3.7732891e-07 -0.0065737793 0 1674600 -0.0065737801 -0.0065737801 -3.9957669e-08 -7.2990483e-07 9.7358471e-07 -3.635529e-07 -0.0065737801 0 1674700 -0.0065737809 -0.0065737809 -3.7984543e-08 -7.0706203e-07 9.435891e-07 -3.504807e-07 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-0.0065737867 0 1675700 -0.0065737872 -0.0065737872 -2.5774311e-08 -5.1601421e-07 6.8939656e-07 -2.5070528e-07 -0.0065737872 0 1675800 -0.0065737877 -0.0065737877 -2.5106549e-08 -5.0013985e-07 6.6800739e-07 -2.4318719e-07 -0.0065737877 0 1675900 -0.0065737882 -0.0065737882 -2.4510868e-08 -4.8477203e-07 6.4726154e-07 -2.3602211e-07 -0.0065737882 0 1676000 -0.0065737887 -0.0065737887 -2.3981676e-08 -4.6989305e-07 6.2713895e-07 -2.2919092e-07 -0.0065737887 0 1676100 -0.0065737892 -0.0065737892 -2.3513825e-08 -4.5548596e-07 6.0762015e-07 -2.2267566e-07 -0.0065737892 0 1676200 -0.0065737897 -0.0065737897 -2.3102475e-08 -4.4153436e-07 5.8868632e-07 -2.1645939e-07 -0.0065737897 0 1676300 -0.0065737902 -0.0065737902 -2.2743165e-08 -4.2802255e-07 5.7031923e-07 -2.1052617e-07 -0.0065737902 0 1676400 -0.0065737906 -0.0065737906 -2.243174e-08 -4.1493542e-07 5.5250121e-07 -2.0486102e-07 -0.0065737906 0 1676500 -0.006573791 -0.006573791 -2.2164323e-08 -4.0225839e-07 5.352152e-07 -1.9944978e-07 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-0.0065738027 0 1680200 -0.006573803 -0.006573803 -2.4279918e-08 -1.2678078e-07 1.5352605e-07 -9.9585034e-08 -0.006573803 0 1680300 -0.0065738033 -0.0065738033 -2.4409909e-08 -1.2276078e-07 1.4788177e-07 -9.8350716e-08 -0.0065738033 0 1680400 -0.0065738035 -0.0065738035 -2.4538134e-08 -1.1885482e-07 1.4239625e-07 -9.715583e-08 -0.0065738035 0 1680500 -0.0065738038 -0.0065738038 -2.4664485e-08 -1.1505941e-07 1.3706476e-07 -9.5998797e-08 -0.0065738038 0 1680600 -0.006573804 -0.006573804 -2.4788839e-08 -1.1137117e-07 1.3188271e-07 -9.4878064e-08 -0.006573804 0 1680700 -0.0065738043 -0.0065738043 -2.4911113e-08 -1.0778682e-07 1.2684569e-07 -9.3792212e-08 -0.0065738043 0 1680800 -0.0065738046 -0.0065738046 -2.5031221e-08 -1.043032e-07 1.2194937e-07 -9.273983e-08 -0.0065738046 0 1680900 -0.0065738048 -0.0065738048 -2.5149091e-08 -1.0091727e-07 1.1718959e-07 -9.1719601e-08 -0.0065738048 0 1681000 -0.0065738051 -0.0065738051 -2.5264661e-08 -9.7626053e-08 1.1256233e-07 -9.0730257e-08 -0.0065738051 0 1681100 -0.0065738053 -0.0065738053 -2.5377884e-08 -9.4426691e-08 1.0806366e-07 -8.9770617e-08 -0.0065738053 0 1681200 -0.0065738056 -0.0065738056 -2.5488717e-08 -9.131642e-08 1.0368979e-07 -8.8839519e-08 -0.0065738056 0 1681300 -0.0065738058 -0.0065738058 -2.5597128e-08 -8.8292566e-08 9.9437053e-08 -8.7935871e-08 -0.0065738058 0 1681400 -0.0065738061 -0.0065738061 -2.5703081e-08 -8.5352526e-08 9.5301891e-08 -8.705861e-08 -0.0065738061 0 1681500 -0.0065738063 -0.0065738063 -2.5806557e-08 -8.2493781e-08 9.1280859e-08 -8.620675e-08 -0.0065738063 0 1681600 -0.0065738066 -0.0065738066 -2.5907549e-08 -7.9713914e-08 8.7370607e-08 -8.5379339e-08 -0.0065738066 0 1681700 -0.0065738068 -0.0065738068 -2.6006044e-08 -7.7010575e-08 8.3567899e-08 -8.4575458e-08 -0.0065738068 0 1681800 -0.006573807 -0.006573807 -2.6102034e-08 -7.438148e-08 7.9869596e-08 -8.3794219e-08 -0.006573807 0 1681900 -0.0065738073 -0.0065738073 -2.6195532e-08 -7.1824439e-08 7.627265e-08 -8.3034806e-08 -0.0065738073 0 1682000 -0.0065738075 -0.0065738075 -2.6286531e-08 -6.9337294e-08 7.2774119e-08 -8.2296416e-08 -0.0065738075 0 1682100 -0.0065738078 -0.0065738078 -2.6375052e-08 -6.6918016e-08 6.9371136e-08 -8.1578277e-08 -0.0065738078 0 1682200 -0.006573808 -0.006573808 -2.6461102e-08 -6.4564572e-08 6.6060936e-08 -8.0879669e-08 -0.006573808 0 1682300 -0.0065738082 -0.0065738082 -2.6544694e-08 -6.2275034e-08 6.2840829e-08 -8.0199878e-08 -0.0065738082 0 1682400 -0.0065738085 -0.0065738085 -2.662585e-08 -6.0047535e-08 5.9708213e-08 -7.9538229e-08 -0.0065738085 0 1682500 -0.0065738087 -0.0065738087 -2.6704582e-08 -5.7880241e-08 5.6660576e-08 -7.889408e-08 -0.0065738087 0 1682600 -0.006573809 -0.006573809 -2.6780933e-08 -5.5771415e-08 5.3695449e-08 -7.8266834e-08 -0.006573809 0 1682700 -0.0065738092 -0.0065738092 -2.685492e-08 -5.3719346e-08 5.0810467e-08 -7.7655881e-08 -0.0065738092 0 1682800 -0.0065738094 -0.0065738094 -2.6926567e-08 -5.1722369e-08 4.8003335e-08 -7.7060667e-08 -0.0065738094 0 1682900 -0.0065738097 -0.0065738097 -2.6995898e-08 -4.97789e-08 4.5271829e-08 -7.6480624e-08 -0.0065738097 0 1683000 -0.0065738099 -0.0065738099 -2.7062954e-08 -4.7887378e-08 4.2613771e-08 -7.5915254e-08 -0.0065738099 0 1683100 -0.0065738101 -0.0065738101 -2.7127766e-08 -4.6046315e-08 4.0027062e-08 -7.5364044e-08 -0.0065738101 0 1683200 -0.0065738104 -0.0065738104 -2.7190364e-08 -4.4254239e-08 3.7509675e-08 -7.4826527e-08 -0.0065738104 0 1683300 -0.0065738106 -0.0065738106 -2.7250774e-08 -4.2509755e-08 3.5059658e-08 -7.4302224e-08 -0.0065738106 0 1683400 -0.0065738108 -0.0065738108 -2.7309044e-08 -4.0811495e-08 3.2675067e-08 -7.3790704e-08 -0.0065738108 0 1683500 -0.0065738111 -0.0065738111 -2.7365205e-08 -3.9158134e-08 3.0354068e-08 -7.3291549e-08 -0.0065738111 0 1683600 -0.0065738113 -0.0065738113 -2.7419288e-08 -3.7548388e-08 2.8094855e-08 -7.2804331e-08 -0.0065738113 0 1683700 -0.0065738115 -0.0065738115 -2.7471329e-08 -3.5981006e-08 2.5895683e-08 -7.2328663e-08 -0.0065738115 0 1683800 -0.0065738117 -0.0065738117 -2.7521363e-08 -3.4454787e-08 2.3754865e-08 -7.1864168e-08 -0.0065738117 0 1683900 -0.006573812 -0.006573812 -2.7569439e-08 -3.2968577e-08 2.1670752e-08 -7.1410492e-08 -0.006573812 0 1684000 -0.0065738122 -0.0065738122 -2.7615575e-08 -3.1521219e-08 1.9641758e-08 -7.0967265e-08 -0.0065738122 0 1684100 -0.0065738124 -0.0065738124 -2.7659825e-08 -3.0111637e-08 1.7666343e-08 -7.0534181e-08 -0.0065738124 0 1684124 -0.0065738125 -0.0065738125 -2.7670169e-08 -2.9778843e-08 1.7200042e-08 -7.0431707e-08 -0.0065738125 0 Loop time of 43.9555 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657377190137 -0.00657381247188 -0.00657381247414 Force two-norm initial, final = 2.30705e-05 1.50187e-06 Force max component initial, final = 1.36031e-05 2.71733e-07 Final line search alpha, max atom move = 1 2.71733e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73672 | 0.73672 | 0.73672 | 0.0 | 1.68 Output | 0.0033305 | 0.0033305 | 0.0033305 | 0.0 | 0.01 Modify | 0.06795 | 0.06795 | 0.06795 | 0.0 | 0.15 Other | | 3.691 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684124 -0.006571071 -0.006571071 0.0035857137 0.0042991185 -0.004557695 0.011015718 -0.006571071 0 1684200 -0.0065710817 -0.0065710817 -1.1252849e-07 3.3757565e-05 -5.3070531e-05 1.897538e-05 -0.0065710817 0 1684300 -0.006571086 -0.006571086 -1.7190094e-07 -2.8734903e-06 4.3887744e-06 -2.0309869e-06 -0.006571086 0 1684400 -0.0065710901 -0.0065710901 -1.5381034e-07 -2.9025793e-06 4.3862476e-06 -1.9450993e-06 -0.0065710901 0 1684500 -0.006571094 -0.006571094 -1.3712218e-07 -2.8125984e-06 4.2602495e-06 -1.8590177e-06 -0.006571094 0 1684600 -0.0065710977 -0.0065710977 -1.2173943e-07 -2.7255991e-06 4.1379747e-06 -1.7775938e-06 -0.0065710977 0 1684700 -0.0065711011 -0.0065711011 -1.0756793e-07 -2.6417817e-06 4.0196143e-06 -1.7005363e-06 -0.0065711011 0 1684800 -0.0065711044 -0.0065711044 -9.4520164e-08 -2.5610124e-06 3.9050349e-06 -1.627583e-06 -0.0065711044 0 1684900 -0.0065711076 -0.0065711076 -8.2514822e-08 -2.4831632e-06 3.7941074e-06 -1.5584886e-06 -0.0065711076 0 1685000 -0.0065711105 -0.0065711105 -7.1476324e-08 -2.4081122e-06 3.6867069e-06 -1.4930237e-06 -0.0065711105 0 1685100 -0.0065711134 -0.0065711134 -6.1334456e-08 -2.3357433e-06 3.5827132e-06 -1.4309733e-06 -0.0065711134 0 1685200 -0.006571116 -0.006571116 -5.2023954e-08 -2.2659459e-06 3.4820105e-06 -1.3721364e-06 -0.006571116 0 1685300 -0.0065711186 -0.0065711186 -4.3484184e-08 -2.1986149e-06 3.3844869e-06 -1.3163246e-06 -0.0065711186 0 1685400 -0.006571121 -0.006571121 -3.5658797e-08 -2.1336498e-06 3.2900347e-06 -1.2633613e-06 -0.006571121 0 1685500 -0.0065711233 -0.0065711233 -2.8495435e-08 -2.070955e-06 3.19855e-06 -1.2130813e-06 -0.0065711233 0 1685600 -0.0065711255 -0.0065711255 -2.1945445e-08 -2.0104392e-06 3.1099324e-06 -1.1653296e-06 -0.0065711255 0 1685700 -0.0065711276 -0.0065711276 -1.5963634e-08 -1.9520154e-06 3.0240854e-06 -1.1199609e-06 -0.0065711276 0 1685800 -0.0065711295 -0.0065711295 -1.0508004e-08 -1.8956006e-06 2.9409157e-06 -1.0768392e-06 -0.0065711295 0 1685900 -0.0065711314 -0.0065711314 -5.5395135e-09 -1.8411153e-06 2.8603334e-06 -1.0358366e-06 -0.0065711314 0 1686000 -0.0065711332 -0.0065711332 -1.0219325e-09 -1.788484e-06 2.7822516e-06 -9.9683335e-07 -0.0065711332 0 1686100 -0.0065711349 -0.0065711349 3.0784162e-09 -1.7376343e-06 2.7065867e-06 -9.597171e-07 -0.0065711349 0 1686200 -0.0065711366 -0.0065711366 6.792816e-09 -1.6884971e-06 2.6332579e-06 -9.243823e-07 -0.0065711366 0 1686300 -0.0065711382 -0.0065711382 1.0150326e-08 -1.6410063e-06 2.5621873e-06 -8.9072995e-07 -0.0065711382 0 1686400 -0.0065711396 -0.0065711396 1.3177931e-08 -1.5950989e-06 2.4932997e-06 -8.5866703e-07 -0.0065711396 0 1686500 -0.0065711411 -0.0065711411 1.590069e-08 -1.5507143e-06 2.4265226e-06 -8.2810624e-07 -0.0065711411 0 1686600 -0.0065711425 -0.0065711425 1.8341887e-08 -1.5077949e-06 2.361786e-06 -7.9896549e-07 -0.0065711425 0 1686700 -0.0065711438 -0.0065711438 2.0523122e-08 -1.4662853e-06 2.2990223e-06 -7.711677e-07 -0.0065711438 0 1686800 -0.006571145 -0.006571145 2.2464472e-08 -1.4261326e-06 2.2381664e-06 -7.4464037e-07 -0.006571145 0 1686900 -0.0065711462 -0.0065711462 2.4184555e-08 -1.3872862e-06 2.1791552e-06 -7.1931536e-07 -0.0065711462 0 1687000 -0.0065711474 -0.0065711474 2.5700661e-08 -1.3496976e-06 2.1219282e-06 -6.9512859e-07 -0.0065711474 0 1687100 -0.0065711485 -0.0065711485 2.7028852e-08 -1.3133203e-06 2.0664266e-06 -6.7201975e-07 -0.0065711485 0 1687200 -0.0065711496 -0.0065711496 2.8184012e-08 -1.2781097e-06 2.0125938e-06 -6.4993211e-07 -0.0065711496 0 1687300 -0.0065711506 -0.0065711506 2.9179958e-08 -1.2440231e-06 1.9603753e-06 -6.2881226e-07 -0.0065711506 0 1687400 -0.0065711516 -0.0065711516 3.002951e-08 -1.2110198e-06 1.9097182e-06 -6.0860991e-07 -0.0065711516 0 1687500 -0.0065711525 -0.0065711525 3.0744564e-08 -1.1790603e-06 1.8605717e-06 -5.8927772e-07 -0.0065711525 0 1687600 -0.0065711534 -0.0065711534 3.1336146e-08 -1.1481071e-06 1.8128866e-06 -5.7077104e-07 -0.0065711534 0 1687700 -0.0065711543 -0.0065711543 3.1814486e-08 -1.1181241e-06 1.7666154e-06 -5.5304786e-07 -0.0065711543 0 1687800 -0.0065711551 -0.0065711551 3.218905e-08 -1.0890766e-06 1.7217123e-06 -5.3606853e-07 -0.0065711551 0 1687900 -0.006571156 -0.006571156 3.2468645e-08 -1.0609314e-06 1.678133e-06 -5.1979566e-07 -0.006571156 0 1688000 -0.0065711567 -0.0065711567 3.2661392e-08 -1.0336566e-06 1.6358348e-06 -5.0419403e-07 -0.0065711567 0 1688100 -0.0065711575 -0.0065711575 3.2774849e-08 -1.0072214e-06 1.5947763e-06 -4.8923035e-07 -0.0065711575 0 1688200 -0.0065711582 -0.0065711582 3.2816e-08 -9.8159655e-07 1.5549178e-06 -4.7487323e-07 -0.0065711582 0 1688300 -0.0065711589 -0.0065711589 3.2791308e-08 -9.5675363e-07 1.5162206e-06 -4.6109304e-07 -0.0065711589 0 1688400 -0.0065711596 -0.0065711596 3.270676e-08 -9.326655e-07 1.4786476e-06 -4.478618e-07 -0.0065711596 0 1688500 -0.0065711603 -0.0065711603 3.2567899e-08 -9.0930605e-07 1.4421628e-06 -4.3515306e-07 -0.0065711603 0 1688600 -0.0065711609 -0.0065711609 3.2379844e-08 -8.8665016e-07 1.4067315e-06 -4.2294183e-07 -0.0065711609 0 1688700 -0.0065711616 -0.0065711616 3.2147342e-08 -8.6467369e-07 1.3723202e-06 -4.1120449e-07 -0.0065711616 0 1688800 -0.0065711622 -0.0065711622 3.1874771e-08 -8.4335343e-07 1.3388965e-06 -3.9991872e-07 -0.0065711622 0 1688900 -0.0065711627 -0.0065711627 3.156618e-08 -8.2266705e-07 1.3064289e-06 -3.8906336e-07 -0.0065711627 0 1689000 -0.0065711633 -0.0065711633 3.1225304e-08 -8.0259307e-07 1.2748874e-06 -3.7861843e-07 -0.0065711633 0 1689100 -0.0065711639 -0.0065711639 3.0855587e-08 -7.8311083e-07 1.2442426e-06 -3.6856503e-07 -0.0065711639 0 1689200 -0.0065711644 -0.0065711644 3.0460222e-08 -7.6420043e-07 1.2144663e-06 -3.5888522e-07 -0.0065711644 0 1689300 -0.0065711649 -0.0065711649 3.0042147e-08 -7.4584272e-07 1.1855312e-06 -3.4956203e-07 -0.0065711649 0 1689400 -0.0065711654 -0.0065711654 2.9604062e-08 -7.2801928e-07 1.1574109e-06 -3.4057939e-07 -0.0065711654 0 1689500 -0.0065711659 -0.0065711659 2.914845e-08 -7.1071237e-07 1.1300798e-06 -3.3192208e-07 -0.0065711659 0 1689600 -0.0065711664 -0.0065711664 2.8677621e-08 -6.9390489e-07 1.1035134e-06 -3.2357561e-07 -0.0065711664 0 1689700 -0.0065711668 -0.0065711668 2.8193681e-08 -6.7758037e-07 1.0776877e-06 -3.1552631e-07 -0.0065711668 0 1689800 -0.0065711673 -0.0065711673 2.7698573e-08 -6.6172296e-07 1.0525798e-06 -3.0776116e-07 -0.0065711673 0 1689900 -0.0065711677 -0.0065711677 2.7194071e-08 -6.4631738e-07 1.0281674e-06 -3.0026783e-07 -0.0065711677 0 1690000 -0.0065711682 -0.0065711682 2.6681808e-08 -6.313489e-07 1.0044289e-06 -2.9303462e-07 -0.0065711682 0 1690100 -0.0065711686 -0.0065711686 2.6163286e-08 -6.1680335e-07 9.8134359e-07 -2.8605038e-07 -0.0065711686 0 1690200 -0.006571169 -0.006571169 2.5639875e-08 -6.0266704e-07 9.5889122e-07 -2.7930456e-07 -0.006571169 0 1690300 -0.0065711694 -0.0065711694 2.5112828e-08 -5.8892677e-07 9.3705238e-07 -2.7278713e-07 -0.0065711694 0 1690400 -0.0065711698 -0.0065711698 2.45833e-08 -5.7556982e-07 9.1580822e-07 -2.664885e-07 -0.0065711698 0 1690500 -0.0065711702 -0.0065711702 2.4052329e-08 -5.6258395e-07 8.9514055e-07 -2.6039962e-07 -0.0065711702 0 1690600 -0.0065711705 -0.0065711705 2.3520866e-08 -5.4995731e-07 8.7503176e-07 -2.5451186e-07 -0.0065711705 0 1690700 -0.0065711709 -0.0065711709 2.2989786e-08 -5.376785e-07 8.5546484e-07 -2.4881698e-07 -0.0065711709 0 1690800 -0.0065711712 -0.0065711712 2.2459871e-08 -5.257365e-07 8.3642328e-07 -2.4330717e-07 -0.0065711712 0 1690900 -0.0065711716 -0.0065711716 2.1931833e-08 -5.141207e-07 8.1789116e-07 -2.3797497e-07 -0.0065711716 0 1691000 -0.0065711719 -0.0065711719 2.1406323e-08 -5.0282083e-07 7.9985308e-07 -2.3281328e-07 -0.0065711719 0 1691100 -0.0065711723 -0.0065711723 2.0883907e-08 -4.9182702e-07 7.8229411e-07 -2.2781537e-07 -0.0065711723 0 1691200 -0.0065711726 -0.0065711726 2.036513e-08 -4.811297e-07 7.6519984e-07 -2.2297475e-07 -0.0065711726 0 1691300 -0.0065711729 -0.0065711729 1.9850438e-08 -4.7071967e-07 7.485563e-07 -2.1828531e-07 -0.0065711729 0 1691400 -0.0065711732 -0.0065711732 1.9340284e-08 -4.6058798e-07 7.3234999e-07 -2.1374116e-07 -0.0065711732 0 1691500 -0.0065711735 -0.0065711735 1.8835009e-08 -4.5072609e-07 7.1656783e-07 -2.0933671e-07 -0.0065711735 0 1691600 -0.0065711738 -0.0065711738 1.8334968e-08 -4.4112566e-07 7.0119719e-07 -2.0506663e-07 -0.0065711738 0 1691700 -0.0065711741 -0.0065711741 1.7840441e-08 -4.3177867e-07 6.8622582e-07 -2.0092583e-07 -0.0065711741 0 1691800 -0.0065711744 -0.0065711744 1.7351686e-08 -4.2267738e-07 6.7164187e-07 -1.9690943e-07 -0.0065711744 0 1691900 -0.0065711747 -0.0065711747 1.6868933e-08 -4.1381432e-07 6.5743389e-07 -1.9301278e-07 -0.0065711747 0 1692000 -0.006571175 -0.006571175 1.639237e-08 -4.0518224e-07 6.4359078e-07 -1.8923143e-07 -0.006571175 0 1692100 -0.0065711753 -0.0065711753 1.5922164e-08 -3.9677414e-07 6.3010178e-07 -1.8556114e-07 -0.0065711753 0 1692200 -0.0065711755 -0.0065711755 1.5458457e-08 -3.8858328e-07 6.1695651e-07 -1.8199786e-07 -0.0065711755 0 1692300 -0.0065711758 -0.0065711758 1.5001361e-08 -3.8060314e-07 6.0414489e-07 -1.7853767e-07 -0.0065711758 0 1692400 -0.0065711761 -0.0065711761 1.4550966e-08 -3.7282738e-07 5.9165717e-07 -1.7517689e-07 -0.0065711761 0 1692500 -0.0065711763 -0.0065711763 1.4107365e-08 -3.6524993e-07 5.7948394e-07 -1.7191192e-07 -0.0065711763 0 1692600 -0.0065711766 -0.0065711766 1.3670596e-08 -3.5786486e-07 5.6761603e-07 -1.6873938e-07 -0.0065711766 0 1692700 -0.0065711768 -0.0065711768 1.3240708e-08 -3.5066648e-07 5.560446e-07 -1.6565599e-07 -0.0065711768 0 1692800 -0.0065711771 -0.0065711771 1.2817731e-08 -3.4364928e-07 5.447611e-07 -1.6265863e-07 -0.0065711771 0 1692900 -0.0065711773 -0.0065711773 1.240166e-08 -3.368079e-07 5.337572e-07 -1.5974432e-07 -0.0065711773 0 1693000 -0.0065711776 -0.0065711776 1.1992507e-08 -3.3013721e-07 5.2302488e-07 -1.5691015e-07 -0.0065711776 0 1693100 -0.0065711778 -0.0065711778 1.1590262e-08 -3.2363218e-07 5.1255635e-07 -1.5415339e-07 -0.0065711778 0 1693200 -0.006571178 -0.006571178 1.1194886e-08 -3.1728801e-07 5.0234407e-07 -1.514714e-07 -0.006571178 0 1693300 -0.0065711783 -0.0065711783 1.0806368e-08 -3.1109999e-07 4.9238073e-07 -1.4886164e-07 -0.0065711783 0 1693400 -0.0065711785 -0.0065711785 1.0424644e-08 -3.0506364e-07 4.8265926e-07 -1.4632168e-07 -0.0065711785 0 1693500 -0.0065711787 -0.0065711787 1.0049693e-08 -2.9917455e-07 4.7317279e-07 -1.4384916e-07 -0.0065711787 0 1693600 -0.0065711789 -0.0065711789 9.6814381e-09 -2.934285e-07 4.6391469e-07 -1.4144188e-07 -0.0065711789 0 1693700 -0.0065711791 -0.0065711791 9.3198314e-09 -2.8782137e-07 4.5487853e-07 -1.3909767e-07 -0.0065711791 0 1693800 -0.0065711794 -0.0065711794 8.9647982e-09 -2.8234921e-07 4.4605805e-07 -1.3681445e-07 -0.0065711794 0 1693900 -0.0065711796 -0.0065711796 8.6162681e-09 -2.7700816e-07 4.3744721e-07 -1.3459024e-07 -0.0065711796 0 1694000 -0.0065711798 -0.0065711798 8.2741712e-09 -2.7179451e-07 4.2904015e-07 -1.3242313e-07 -0.0065711798 0 1694100 -0.00657118 -0.00657118 7.9384254e-09 -2.6670465e-07 4.2083121e-07 -1.3031128e-07 -0.00657118 0 1694124 -0.00657118 -0.00657118 7.8587853e-09 -2.6550111e-07 4.1888993e-07 -1.2981246e-07 -0.00657118 0 Loop time of 43.9423 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657107097361 -0.00657118003558 -0.00657118003763 Force two-norm initial, final = 3.41335e-05 1.42983e-06 Force max component initial, final = 2.90606e-05 2.18829e-07 Final line search alpha, max atom move = 1 2.18829e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.765 | 39.765 | 39.765 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93736 | 0.93736 | 0.93736 | 0.0 | 2.13 Output | 0.023582 | 0.023582 | 0.023582 | 0.0 | 0.05 Modify | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.30 Other | | 3.083 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694124 -0.0065669399 -0.0065669399 0.0055370712 0.0030934833 -0.0037315025 0.017249233 -0.0065669399 0 1694200 -0.0065669623 -0.0065669623 -2.4444781e-07 1.1821408e-05 -4.0568871e-05 2.801412e-05 -0.0065669623 0 1694300 -0.0065669735 -0.0065669735 -3.4114935e-07 -4.9740149e-06 9.449331e-06 -5.4987641e-06 -0.0065669735 0 1694400 -0.006566984 -0.006566984 -2.9713893e-07 -4.8859994e-06 9.256515e-06 -5.2619323e-06 -0.006566984 0 1694500 -0.006566994 -0.006566994 -2.5677022e-07 -4.7245629e-06 8.9813709e-06 -5.0271187e-06 -0.006566994 0 1694600 -0.0065670034 -0.0065670034 -2.1977002e-07 -4.569518e-06 8.7155329e-06 -4.805325e-06 -0.0065670034 0 1694700 -0.0065670123 -0.0065670123 -1.8588107e-07 -4.4207753e-06 8.458863e-06 -4.5957309e-06 -0.0065670123 0 1694800 -0.0065670208 -0.0065670208 -1.5486539e-07 -4.278033e-06 8.2110131e-06 -4.3975763e-06 -0.0065670208 0 1694900 -0.0065670288 -0.0065670288 -1.2650277e-07 -4.1410051e-06 7.9716492e-06 -4.2101524e-06 -0.0065670288 0 1695000 -0.0065670364 -0.0065670364 -1.0058954e-07 -4.0094214e-06 7.7404507e-06 -4.0327979e-06 -0.0065670364 0 1695100 -0.0065670436 -0.0065670436 -7.6937241e-08 -3.8830268e-06 7.5171107e-06 -3.8648956e-06 -0.0065670436 0 1695200 -0.0065670504 -0.0065670504 -5.5371494e-08 -3.7615798e-06 7.3013347e-06 -3.7058694e-06 -0.0065670504 0 1695300 -0.0065670569 -0.0065670569 -3.5730984e-08 -3.6448519e-06 7.0928403e-06 -3.5551813e-06 -0.0065670569 0 1695400 -0.006567063 -0.006567063 -1.7866478e-08 -3.532627e-06 6.8913565e-06 -3.4123289e-06 -0.006567063 0 1695500 -0.0065670689 -0.0065670689 -1.6398809e-09 -3.4247003e-06 6.6966233e-06 -3.2768427e-06 -0.0065670689 0 1695600 -0.0065670745 -0.0065670745 1.3076561e-08 -3.3208778e-06 6.5083913e-06 -3.1482839e-06 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0 1696600 -0.0065671178 -0.0065671178 9.9276528e-08 -2.4722487e-06 4.9353827e-06 -2.1653045e-06 -0.0065671178 0 1696700 -0.0065671211 -0.0065671211 1.03523e-07 -2.4032858e-06 4.8047745e-06 -2.0909197e-06 -0.0065671211 0 1696800 -0.0065671243 -0.0065671243 1.0721623e-07 -2.3367429e-06 4.6783431e-06 -2.0199515e-06 -0.0065671243 0 1696900 -0.0065671274 -0.0065671274 1.104024e-07 -2.2725205e-06 4.5559405e-06 -1.9522129e-06 -0.0065671274 0 1697000 -0.0065671304 -0.0065671304 1.1312418e-07 -2.2105236e-06 4.4374241e-06 -1.887528e-06 -0.0065671304 0 1697100 -0.0065671332 -0.0065671332 1.1542099e-07 -2.1506619e-06 4.3226569e-06 -1.8257321e-06 -0.0065671332 0 1697200 -0.0065671359 -0.0065671359 1.1732925e-07 -2.0928491e-06 4.211507e-06 -1.7666701e-06 -0.0065671359 0 1697300 -0.0065671385 -0.0065671385 1.188826e-07 -2.0370031e-06 4.1038475e-06 -1.7101966e-06 -0.0065671385 0 1697400 -0.006567141 -0.006567141 1.2011208e-07 -1.9830456e-06 3.9995564e-06 -1.6561746e-06 -0.006567141 0 1697500 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-0.0065672111 0 1703900 -0.0065672116 -0.0065672116 5.2603668e-08 -4.993584e-07 1.0304502e-06 -3.7328078e-07 -0.0065672116 0 1704000 -0.0065672121 -0.0065672121 5.1770153e-08 -4.9121266e-07 1.0136821e-06 -3.6715901e-07 -0.0065672121 0 1704100 -0.0065672126 -0.0065672126 5.0953337e-08 -4.8325761e-07 9.9730352e-07 -3.6118591e-07 -0.0065672126 0 1704124 -0.0065672127 -0.0065672127 5.0759756e-08 -4.8137615e-07 9.9342938e-07 -3.5977396e-07 -0.0065672127 0 Loop time of 43.9456 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656693994341 -0.00656721267809 -0.00656721268279 Force two-norm initial, final = 4.85534e-05 2.16791e-06 Force max component initial, final = 4.55148e-05 5.27417e-07 Final line search alpha, max atom move = 1 5.27417e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88926 | 0.88926 | 0.88926 | 0.0 | 2.02 Output | 0.044113 | 0.044113 | 0.044113 | 0.0 | 0.10 Modify | 0.051608 | 0.051608 | 0.051608 | 0.0 | 0.12 Other | | 3.203 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704124 -0.0065619196 -0.0065619196 0.006923653 0.00151475 -0.0030992133 0.022355422 -0.0065619196 0 1704200 -0.0065619562 -0.0065619562 -1.8009273e-07 -7.6248497e-06 -2.642889e-05 3.3513461e-05 -0.0065619562 0 1704300 -0.0065619756 -0.0065619756 -3.2882343e-07 -5.3279087e-06 1.4633635e-05 -1.0292197e-05 -0.0065619756 0 1704400 -0.0065619938 -0.0065619938 -2.6204688e-07 -5.1729412e-06 1.4232225e-05 -9.8454249e-06 -0.0065619938 0 1704500 -0.0065620111 -0.0065620111 -2.0137946e-07 -4.9881265e-06 1.3791242e-05 -9.4072536e-06 -0.0065620111 0 1704600 -0.0065620274 -0.0065620274 -1.4635008e-07 -4.8116386e-06 1.3366462e-05 -8.9938733e-06 -0.0065620274 0 1704700 -0.0065620429 -0.0065620429 -9.6497479e-08 -4.6431399e-06 1.295733e-05 -8.6036829e-06 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2.5654767e-07 -1.5458006e-06 4.693485e-06 -2.3780414e-06 -0.006562306 0 1708500 -0.0065623092 -0.0065623092 2.5319084e-07 -1.5080144e-06 4.5826645e-06 -2.3150776e-06 -0.0065623092 0 1708600 -0.0065623123 -0.0065623123 2.4975585e-07 -1.4714811e-06 4.4752735e-06 -2.2545248e-06 -0.0065623123 0 1708700 -0.0065623153 -0.0065623153 2.4625746e-07 -1.4361506e-06 4.3711906e-06 -2.1962676e-06 -0.0065623153 0 1708800 -0.0065623182 -0.0065623182 2.42709e-07 -1.4019756e-06 4.2702992e-06 -2.1401966e-06 -0.0065623182 0 1708900 -0.006562321 -0.006562321 2.3912257e-07 -1.3689107e-06 4.1724872e-06 -2.0862088e-06 -0.006562321 0 1709000 -0.0065623237 -0.0065623237 2.3550914e-07 -1.3369126e-06 4.0776468e-06 -2.0342068e-06 -0.0065623237 0 1709100 -0.0065623264 -0.0065623264 2.3187861e-07 -1.30594e-06 3.9856744e-06 -1.9840986e-06 -0.0065623264 0 1709200 -0.006562329 -0.006562329 2.2823991e-07 -1.2759534e-06 3.8964702e-06 -1.9357971e-06 -0.006562329 0 1709300 -0.0065623315 -0.0065623315 2.2460108e-07 -1.246915e-06 3.8099383e-06 -1.88922e-06 -0.0065623315 0 1709400 -0.006562334 -0.006562334 2.2096934e-07 -1.2187889e-06 3.7259864e-06 -1.8442895e-06 -0.006562334 0 1709500 -0.0065623364 -0.0065623364 2.1735118e-07 -1.1915405e-06 3.6445257e-06 -1.8009317e-06 -0.0065623364 0 1709600 -0.0065623388 -0.0065623388 2.1375238e-07 -1.1651369e-06 3.5654708e-06 -1.7590768e-06 -0.0065623388 0 1709700 -0.0065623411 -0.0065623411 2.101781e-07 -1.1395466e-06 3.4887395e-06 -1.7186586e-06 -0.0065623411 0 1709800 -0.0065623433 -0.0065623433 2.0663293e-07 -1.1147394e-06 3.4142527e-06 -1.6796145e-06 -0.0065623433 0 1709900 -0.0065623455 -0.0065623455 2.0312092e-07 -1.0906864e-06 3.341934e-06 -1.6418849e-06 -0.0065623455 0 1710000 -0.0065623476 -0.0065623476 1.9964565e-07 -1.0673599e-06 3.2717103e-06 -1.6054135e-06 -0.0065623476 0 1710100 -0.0065623497 -0.0065623497 1.9621026e-07 -1.0447335e-06 3.2035108e-06 -1.5701466e-06 -0.0065623497 0 1710200 -0.0065623518 -0.0065623518 1.9281746e-07 -1.0227817e-06 3.1372676e-06 -1.5360335e-06 -0.0065623518 0 1710300 -0.0065623538 -0.0065623538 1.8946964e-07 -1.0014804e-06 3.0729152e-06 -1.5030259e-06 -0.0065623538 0 1710400 -0.0065623557 -0.0065623557 1.8616882e-07 -9.8080614e-07 3.0103904e-06 -1.4710778e-06 -0.0065623557 0 1710500 -0.0065623576 -0.0065623576 1.829167e-07 -9.6073661e-07 2.9496326e-06 -1.4401458e-06 -0.0065623576 0 1710600 -0.0065623595 -0.0065623595 1.7971475e-07 -9.4125038e-07 2.8905831e-06 -1.4101884e-06 -0.0065623595 0 1710700 -0.0065623613 -0.0065623613 1.7656415e-07 -9.223269e-07 2.8331855e-06 -1.3811662e-06 -0.0065623613 0 1710800 -0.0065623631 -0.0065623631 1.7346586e-07 -9.0394646e-07 2.7773855e-06 -1.3530415e-06 -0.0065623631 0 1710900 -0.0065623649 -0.0065623649 1.7042064e-07 -8.8609014e-07 2.7231308e-06 -1.3257787e-06 -0.0065623649 0 1711000 -0.0065623666 -0.0065623666 1.6742904e-07 -8.6873975e-07 2.6703707e-06 -1.2993439e-06 -0.0065623666 0 1711100 -0.0065623683 -0.0065623683 1.6449146e-07 -8.5187787e-07 2.6190567e-06 -1.2737045e-06 -0.0065623683 0 1711200 -0.0065623699 -0.0065623699 1.6160815e-07 -8.3548773e-07 2.5691419e-06 -1.2488297e-06 -0.0065623699 0 1711300 -0.0065623716 -0.0065623716 1.5877919e-07 -8.1955326e-07 2.5205809e-06 -1.22469e-06 -0.0065623716 0 1711400 -0.0065623732 -0.0065623732 1.5600457e-07 -8.0405898e-07 2.4733302e-06 -1.2012575e-06 -0.0065623732 0 1711500 -0.0065623747 -0.0065623747 1.5328414e-07 -7.8899006e-07 2.4273477e-06 -1.1785052e-06 -0.0065623747 0 1711600 -0.0065623763 -0.0065623763 1.5061766e-07 -7.7433219e-07 2.3825928e-06 -1.1564076e-06 -0.0065623763 0 1711700 -0.0065623778 -0.0065623778 1.4800482e-07 -7.6007166e-07 2.3390264e-06 -1.1349403e-06 -0.0065623778 0 1711800 -0.0065623793 -0.0065623793 1.4544518e-07 -7.4619526e-07 2.2966108e-06 -1.11408e-06 -0.0065623793 0 1711900 -0.0065623807 -0.0065623807 1.4293829e-07 -7.3269027e-07 2.2553096e-06 -1.0938045e-06 -0.0065623807 0 1712000 -0.0065623822 -0.0065623822 1.4048359e-07 -7.1954451e-07 2.2150875e-06 -1.0740923e-06 -0.0065623822 0 1712100 -0.0065623836 -0.0065623836 1.3808048e-07 -7.0674621e-07 2.1759108e-06 -1.0549231e-06 -0.0065623836 0 1712200 -0.0065623849 -0.0065623849 1.3572834e-07 -6.9428404e-07 2.1377467e-06 -1.0362776e-06 -0.0065623849 0 1712300 -0.0065623863 -0.0065623863 1.3342646e-07 -6.8214714e-07 2.1005635e-06 -1.018137e-06 -0.0065623863 0 1712400 -0.0065623876 -0.0065623876 1.3117411e-07 -6.7032501e-07 2.0643309e-06 -1.0004835e-06 -0.0065623876 0 1712500 -0.006562389 -0.006562389 1.2897055e-07 -6.5880756e-07 2.0290194e-06 -9.8330014e-07 -0.006562389 0 1712600 -0.0065623902 -0.0065623902 1.2681502e-07 -6.4758504e-07 1.9946005e-06 -9.6657043e-07 -0.0065623902 0 1712700 -0.0065623915 -0.0065623915 1.2470667e-07 -6.3664813e-07 1.961047e-06 -9.5027881e-07 -0.0065623915 0 1712800 -0.0065623928 -0.0065623928 1.2264472e-07 -6.2598777e-07 1.9283322e-06 -9.3441023e-07 -0.0065623928 0 1712900 -0.006562394 -0.006562394 1.2062831e-07 -6.1559528e-07 1.8964305e-06 -9.1895032e-07 -0.006562394 0 1713000 -0.0065623952 -0.0065623952 1.1865662e-07 -6.0546227e-07 1.8653174e-06 -9.0388529e-07 -0.0065623952 0 1713100 -0.0065623964 -0.0065623964 1.1672878e-07 -5.9558067e-07 1.8349689e-06 -8.8920191e-07 -0.0065623964 0 1713200 -0.0065623976 -0.0065623976 1.1484393e-07 -5.8594268e-07 1.805362e-06 -8.7488748e-07 -0.0065623976 0 1713300 -0.0065623987 -0.0065623987 1.1300123e-07 -5.7654079e-07 1.7764743e-06 -8.6092983e-07 -0.0065623987 0 1713400 -0.0065623999 -0.0065623999 1.111998e-07 -5.6736777e-07 1.7482844e-06 -8.4731728e-07 -0.0065623999 0 1713500 -0.006562401 -0.006562401 1.0943879e-07 -5.5841661e-07 1.7207715e-06 -8.3403856e-07 -0.006562401 0 1713600 -0.0065624021 -0.0065624021 1.0771734e-07 -5.4968058e-07 1.6939155e-06 -8.2108293e-07 -0.0065624021 0 1713700 -0.0065624032 -0.0065624032 1.060346e-07 -5.4115317e-07 1.667697e-06 -8.0844e-07 -0.0065624032 0 1713800 -0.0065624043 -0.0065624043 1.0438972e-07 -5.3282811e-07 1.6420971e-06 -7.960998e-07 -0.0065624043 0 1713900 -0.0065624053 -0.0065624053 1.0278186e-07 -5.2469933e-07 1.6170977e-06 -7.8405279e-07 -0.0065624053 0 1714000 -0.0065624064 -0.0065624064 1.0121019e-07 -5.1676098e-07 1.5926813e-06 -7.7228973e-07 -0.0065624064 0 1714100 -0.0065624074 -0.0065624074 9.9673897e-08 -5.0900742e-07 1.5688309e-06 -7.6080178e-07 -0.0065624074 0 1714124 -0.0065624077 -0.0065624077 9.9310368e-08 -5.0717345e-07 1.5631892e-06 -7.5808463e-07 -0.0065624077 0 Loop time of 43.9797 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656191964237 -0.00656240765452 -0.00656240766472 Force two-norm initial, final = 6.14606e-05 3.19312e-06 Force max component initial, final = 5.90077e-05 8.2267e-07 Final line search alpha, max atom move = 1 8.2267e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.314 | 39.314 | 39.314 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1339 | 1.1339 | 1.1339 | 0.0 | 2.58 Output | 0.023659 | 0.023659 | 0.023659 | 0.0 | 0.05 Modify | 0.031274 | 0.031274 | 0.031274 | 0.0 | 0.07 Other | | 3.477 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714124 -0.0065563113 -0.0065563113 0.0080726971 0.0003344092 -0.002019191 0.025902873 -0.0065563113 0 1714200 -0.00655636 -0.00655636 1.8478395e-07 -2.1734846e-05 -1.2223636e-05 3.4512833e-05 -0.00655636 0 1714300 -0.0065563864 -0.0065563864 -3.0120637e-08 -3.4720078e-06 1.8597884e-05 -1.5216238e-05 -0.0065563864 0 1714400 -0.0065564114 -0.0065564114 4.5019131e-08 -3.331785e-06 1.8020981e-05 -1.4554138e-05 -0.0065564114 0 1714500 -0.0065564349 -0.0065564349 1.1230862e-07 -3.1971211e-06 1.7444028e-05 -1.3909981e-05 -0.0065564349 0 1714600 -0.0065564572 -0.0065564572 1.7237394e-07 -3.0695716e-06 1.6889481e-05 -1.3302788e-05 -0.0065564572 0 1714700 -0.0065564783 -0.0065564783 2.2584935e-07 -2.9487154e-06 1.6356383e-05 -1.2730119e-05 -0.0065564783 0 1714800 -0.0065564983 -0.0065564983 2.7331596e-07 -2.8341357e-06 1.5843789e-05 -1.2189705e-05 -0.0065564983 0 1714900 -0.0065565173 -0.0065565173 3.153062e-07 -2.7254447e-06 1.5350803e-05 -1.167944e-05 -0.0065565173 0 1715000 -0.0065565352 -0.0065565352 3.5230787e-07 -2.622282e-06 1.4876574e-05 -1.1197368e-05 -0.0065565352 0 1715100 -0.0065565523 -0.0065565523 3.8476784e-07 -2.5243119e-06 1.4420291e-05 -1.0741675e-05 -0.0065565523 0 1715200 -0.0065565686 -0.0065565686 4.130955e-07 -2.4312219e-06 1.3981183e-05 -1.0310674e-05 -0.0065565686 0 1715300 -0.006556584 -0.006556584 4.3766585e-07 -2.3427208e-06 1.3558517e-05 -9.9027988e-06 -0.006556584 0 1715400 -0.0065565987 -0.0065565987 4.5882233e-07 -2.2585372e-06 1.3151596e-05 -9.5165915e-06 -0.0065565987 0 1715500 -0.0065566127 -0.0065566127 4.768795e-07 -2.178418e-06 1.2759754e-05 -9.1506974e-06 -0.0065566127 0 1715600 -0.0065566261 -0.0065566261 4.9212539e-07 -2.102127e-06 1.2382358e-05 -8.8038552e-06 -0.0065566261 0 1715700 -0.0065566389 -0.0065566389 5.0482367e-07 -2.0294436e-06 1.2018806e-05 -8.474891e-06 -0.0065566389 0 1715800 -0.006556651 -0.006556651 5.1521573e-07 -1.9601619e-06 1.1668521e-05 -8.1627115e-06 -0.006556651 0 1715900 -0.0065566627 -0.0065566627 5.2352248e-07 -1.8940892e-06 1.1330955e-05 -7.866298e-06 -0.0065566627 0 1716000 -0.0065566738 -0.0065566738 5.2994603e-07 -1.8310457e-06 1.1005585e-05 -7.5847009e-06 -0.0065566738 0 1716100 -0.0065566845 -0.0065566845 5.3467128e-07 -1.7708628e-06 1.0691911e-05 -7.3170348e-06 -0.0065566845 0 1716200 -0.0065566947 -0.0065566947 5.3786731e-07 -1.7133828e-06 1.0389458e-05 -7.0624735e-06 -0.0065566947 0 1716300 -0.0065567045 -0.0065567045 5.3968872e-07 -1.6584583e-06 1.0097771e-05 -6.8202461e-06 -0.0065567045 0 1716400 -0.006556714 -0.006556714 5.4027677e-07 -1.6059508e-06 9.8164139e-06 -6.5896327e-06 -0.006556714 0 1716500 -0.006556723 -0.006556723 5.3976055e-07 -1.5557307e-06 9.5449732e-06 -6.3699609e-06 -0.006556723 0 1716600 -0.0065567317 -0.0065567317 5.3825789e-07 -1.5076763e-06 9.2830521e-06 -6.1606022e-06 -0.0065567317 0 1716700 -0.0065567401 -0.0065567401 5.3587644e-07 -1.4616734e-06 9.0302717e-06 -5.960969e-06 -0.0065567401 0 1716800 -0.0065567481 -0.0065567481 5.3271433e-07 -1.417615e-06 8.7862699e-06 -5.7705118e-06 -0.0065567481 0 1716900 -0.0065567559 -0.0065567559 5.2886111e-07 -1.3754004e-06 8.5507003e-06 -5.5887165e-06 -0.0065567559 0 1717000 -0.0065567634 -0.0065567634 5.2439838e-07 -1.334935e-06 8.3232317e-06 -5.4151015e-06 -0.0065567634 0 1717100 -0.0065567706 -0.0065567706 5.1940046e-07 -1.2961299e-06 8.1035473e-06 -5.2492161e-06 -0.0065567706 0 1717200 -0.0065567776 -0.0065567776 5.1393502e-07 -1.2589013e-06 7.8913441e-06 -5.0906377e-06 -0.0065567776 0 1717300 -0.0065567843 -0.0065567843 5.080636e-07 -1.2231705e-06 7.6863318e-06 -4.9389705e-06 -0.0065567843 0 1717400 -0.0065567908 -0.0065567908 5.0184215e-07 -1.1888634e-06 7.4882328e-06 -4.793843e-06 -0.0065567908 0 1717500 -0.0065567971 -0.0065567971 4.9532147e-07 -1.1559101e-06 7.2967813e-06 -4.6549067e-06 -0.0065567971 0 1717600 -0.0065568032 -0.0065568032 4.8854767e-07 -1.1242448e-06 7.1117226e-06 -4.5218348e-06 -0.0065568032 0 1717700 -0.0065568091 -0.0065568091 4.8156253e-07 -1.0938054e-06 6.932813e-06 -4.3943201e-06 -0.0065568091 0 1717800 -0.0065568149 -0.0065568149 4.7440389e-07 -1.0645332e-06 6.7598188e-06 -4.272074e-06 -0.0065568149 0 1717900 -0.0065568204 -0.0065568204 4.6710595e-07 -1.036373e-06 6.5925163e-06 -4.1548254e-06 -0.0065568204 0 1718000 -0.0065568258 -0.0065568258 4.5969964e-07 -1.0092726e-06 6.4306909e-06 -4.0423193e-06 -0.0065568258 0 1718100 -0.0065568311 -0.0065568311 4.5221282e-07 -9.8318268e-07 6.2741371e-06 -3.934316e-06 -0.0065568311 0 1718200 -0.0065568361 -0.0065568361 4.4467058e-07 -9.580565e-07 6.1226578e-06 -3.8305895e-06 -0.0065568361 0 1718300 -0.0065568411 -0.0065568411 4.3709551e-07 -9.3385002e-07 5.976064e-06 -3.7309275e-06 -0.0065568411 0 1718400 -0.0065568459 -0.0065568459 4.2950781e-07 -9.1052151e-07 5.8341745e-06 -3.6351296e-06 -0.0065568459 0 1718500 -0.0065568506 -0.0065568506 4.2192562e-07 -8.8803147e-07 5.6968155e-06 -3.5430072e-06 -0.0065568506 0 1718600 -0.0065568552 -0.0065568552 4.1436511e-07 -8.6634251e-07 5.5638203e-06 -3.4543825e-06 -0.0065568552 0 1718700 -0.0065568596 -0.0065568596 4.0684071e-07 -8.4541919e-07 5.4350288e-06 -3.3690875e-06 -0.0065568596 0 1718800 -0.006556864 -0.006556864 3.993652e-07 -8.2522793e-07 5.3102876e-06 -3.2869641e-06 -0.006556864 0 1718900 -0.0065568682 -0.0065568682 3.9194989e-07 -8.0573689e-07 5.1894492e-06 -3.2078626e-06 -0.0065568682 0 1719000 -0.0065568723 -0.0065568723 3.8460479e-07 -7.8691586e-07 5.0723722e-06 -3.131642e-06 -0.0065568723 0 1719100 -0.0065568764 -0.0065568764 3.7733864e-07 -7.6873615e-07 4.9589209e-06 -3.0581688e-06 -0.0065568764 0 1719200 -0.0065568803 -0.0065568803 3.7015907e-07 -7.5117058e-07 4.8489648e-06 -2.987317e-06 -0.0065568803 0 1719300 -0.0065568842 -0.0065568842 3.6307271e-07 -7.3419329e-07 4.7423787e-06 -2.9189672e-06 -0.0065568842 0 1719400 -0.0065568879 -0.0065568879 3.5608529e-07 -7.1777967e-07 4.6390423e-06 -2.8530067e-06 -0.0065568879 0 1719500 -0.0065568916 -0.0065568916 3.4920165e-07 -7.0190642e-07 4.5388401e-06 -2.7893287e-06 -0.0065568916 0 1719600 -0.0065568952 -0.0065568952 3.4242592e-07 -6.8655128e-07 4.441661e-06 -2.7278319e-06 -0.0065568952 0 1719700 -0.0065568987 -0.0065568987 3.3576151e-07 -6.7169317e-07 4.3473984e-06 -2.6684207e-06 -0.0065568987 0 1719800 -0.0065569022 -0.0065569022 3.2921121e-07 -6.5731194e-07 4.2559497e-06 -2.6110041e-06 -0.0065569022 0 1719900 -0.0065569056 -0.0065569056 3.2277728e-07 -6.4338847e-07 4.1672165e-06 -2.5554962e-06 -0.0065569056 0 1720000 -0.0065569089 -0.0065569089 3.1646142e-07 -6.2990448e-07 4.0811039e-06 -2.5018152e-06 -0.0065569089 0 1720100 -0.0065569121 -0.0065569121 3.1026491e-07 -6.1684264e-07 3.9975209e-06 -2.4498836e-06 -0.0065569121 0 1720200 -0.0065569153 -0.0065569153 3.0418859e-07 -6.0418634e-07 3.91638e-06 -2.3996279e-06 -0.0065569153 0 1720300 -0.0065569184 -0.0065569184 2.9823297e-07 -5.919198e-07 3.8375968e-06 -2.3509781e-06 -0.0065569184 0 1720400 -0.0065569215 -0.0065569215 2.9239818e-07 -5.8002795e-07 3.7610905e-06 -2.303868e-06 -0.0065569215 0 1720500 -0.0065569245 -0.0065569245 2.8668408e-07 -5.6849642e-07 3.686783e-06 -2.2582343e-06 -0.0065569245 0 1720600 -0.0065569274 -0.0065569274 2.8109025e-07 -5.5731145e-07 3.6145994e-06 -2.2140172e-06 -0.0065569274 0 1720700 -0.0065569303 -0.0065569303 2.7561606e-07 -5.4645995e-07 3.5444675e-06 -2.1711594e-06 -0.0065569303 0 1720800 -0.0065569332 -0.0065569332 2.7026062e-07 -5.3592941e-07 3.476318e-06 -2.1296068e-06 -0.0065569332 0 1720900 -0.006556936 -0.006556936 2.6502291e-07 -5.2570784e-07 3.410084e-06 -2.0893074e-06 -0.006556936 0 1721000 -0.0065569387 -0.0065569387 2.5990172e-07 -5.157838e-07 3.3457012e-06 -2.0502122e-06 -0.0065569387 0 1721100 -0.0065569414 -0.0065569414 2.548957e-07 -5.0614637e-07 3.2831077e-06 -2.0122742e-06 -0.0065569414 0 1721200 -0.0065569441 -0.0065569441 2.5000337e-07 -4.9678507e-07 3.2222438e-06 -1.9754486e-06 -0.0065569441 0 1721300 -0.0065569467 -0.0065569467 2.4522315e-07 -4.8768989e-07 3.1630523e-06 -1.9396929e-06 -0.0065569467 0 1721400 -0.0065569492 -0.0065569492 2.4055338e-07 -4.7885124e-07 3.1054777e-06 -1.9049663e-06 -0.0065569492 0 1721500 -0.0065569518 -0.0065569518 2.3599229e-07 -4.7025996e-07 3.0494668e-06 -1.87123e-06 -0.0065569518 0 1721600 -0.0065569543 -0.0065569543 2.3153807e-07 -4.6190726e-07 2.9949685e-06 -1.838447e-06 -0.0065569543 0 1721700 -0.0065569567 -0.0065569567 2.2718886e-07 -4.5378471e-07 2.9419332e-06 -1.8065819e-06 -0.0065569567 0 1721800 -0.0065569591 -0.0065569591 2.2294272e-07 -4.4588425e-07 2.8903133e-06 -1.7756009e-06 -0.0065569591 0 1721900 -0.0065569615 -0.0065569615 2.1879771e-07 -4.3819815e-07 2.840063e-06 -1.7454717e-06 -0.0065569615 0 1722000 -0.0065569638 -0.0065569638 2.1475185e-07 -4.3071898e-07 2.791138e-06 -1.7161634e-06 -0.0065569638 0 1722100 -0.0065569661 -0.0065569661 2.1080315e-07 -4.2343964e-07 2.7434957e-06 -1.6876466e-06 -0.0065569661 0 1722200 -0.0065569684 -0.0065569684 2.069496e-07 -4.163533e-07 2.6970951e-06 -1.6598931e-06 -0.0065569684 0 1722300 -0.0065569706 -0.0065569706 2.0318917e-07 -4.0945342e-07 2.6518966e-06 -1.6328757e-06 -0.0065569706 0 1722400 -0.0065569728 -0.0065569728 1.9951986e-07 -4.0273372e-07 2.6078619e-06 -1.6065686e-06 -0.0065569728 0 1722500 -0.006556975 -0.006556975 1.9593966e-07 -3.9618814e-07 2.5649542e-06 -1.5809471e-06 -0.006556975 0 1722600 -0.0065569771 -0.0065569771 1.9244654e-07 -3.8981091e-07 2.5231381e-06 -1.5559875e-06 -0.0065569771 0 1722700 -0.0065569792 -0.0065569792 1.8903855e-07 -3.8359644e-07 2.4823792e-06 -1.5316671e-06 -0.0065569792 0 1722800 -0.0065569813 -0.0065569813 1.857137e-07 -3.775394e-07 2.4426445e-06 -1.507964e-06 -0.0065569813 0 1722900 -0.0065569834 -0.0065569834 1.8247002e-07 -3.7163464e-07 2.4039021e-06 -1.4848575e-06 -0.0065569834 0 1723000 -0.0065569854 -0.0065569854 1.7930559e-07 -3.6587721e-07 2.3661214e-06 -1.4623274e-06 -0.0065569854 0 1723100 -0.0065569874 -0.0065569874 1.7621849e-07 -3.6026237e-07 2.3292725e-06 -1.4403546e-06 -0.0065569874 0 1723200 -0.0065569894 -0.0065569894 1.7320686e-07 -3.5478553e-07 2.2933268e-06 -1.4189207e-06 -0.0065569894 0 1723300 -0.0065569913 -0.0065569913 1.7026883e-07 -3.4944231e-07 2.2582568e-06 -1.398008e-06 -0.0065569913 0 1723400 -0.0065569932 -0.0065569932 1.6740256e-07 -3.4422846e-07 2.2240356e-06 -1.3775995e-06 -0.0065569932 0 1723500 -0.0065569951 -0.0065569951 1.6460629e-07 -3.3913991e-07 2.1906376e-06 -1.3576789e-06 -0.0065569951 0 1723600 -0.006556997 -0.006556997 1.6187822e-07 -3.3417275e-07 2.1580379e-06 -1.3382305e-06 -0.006556997 0 1723700 -0.0065569988 -0.0065569988 1.5921663e-07 -3.2932319e-07 2.1262124e-06 -1.3192393e-06 -0.0065569988 0 1723800 -0.0065570006 -0.0065570006 1.5661983e-07 -3.245876e-07 2.0951379e-06 -1.3006908e-06 -0.0065570006 0 1723900 -0.0065570025 -0.0065570025 1.5408615e-07 -3.1996246e-07 2.064792e-06 -1.2825711e-06 -0.0065570025 0 1724000 -0.0065570042 -0.0065570042 1.5161395e-07 -3.1544443e-07 2.0351531e-06 -1.2648668e-06 -0.0065570042 0 1724100 -0.006557006 -0.006557006 1.4920164e-07 -3.1103024e-07 2.0062003e-06 -1.2475651e-06 -0.006557006 0 1724124 -0.0065570064 -0.0065570064 1.4863143e-07 -3.0998593e-07 1.9993514e-06 -1.2434712e-06 -0.0065570064 0 Loop time of 43.8983 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655631133809 -0.00655700638645 -0.00655700640386 Force two-norm initial, final = 7.07018e-05 4.17248e-06 Force max component initial, final = 6.84e-05 1.06151e-06 Final line search alpha, max atom move = 1 1.06151e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.674 | 39.674 | 39.674 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83559 | 0.83559 | 0.83559 | 0.0 | 1.90 Output | 0.023617 | 0.023617 | 0.023617 | 0.0 | 0.05 Modify | 0.092209 | 0.092209 | 0.092209 | 0.0 | 0.21 Other | | 3.273 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724124 -0.0065507045 -0.0065507045 0.0084536041 -0.00078544601 -0.0013263813 0.02747264 -0.0065507045 0 1724200 -0.0065507595 -0.0065507595 8.0342665e-07 -2.8920059e-05 -1.6941481e-06 3.3024487e-05 -0.0065507595 0 1724300 -0.0065507896 -0.0065507896 5.2572741e-07 -6.8136153e-08 2.0497013e-05 -1.8851695e-05 -0.0065507896 0 1724400 -0.0065508181 -0.0065508181 5.8919575e-07 -1.5432777e-08 1.9823126e-05 -1.8040106e-05 -0.0065508181 0 1724500 -0.006550845 -0.006550845 6.4459107e-07 1.0596319e-08 1.9177206e-05 -1.7254029e-05 -0.006550845 0 1724600 -0.0065508705 -0.0065508705 6.9258296e-07 3.3741969e-08 1.855717e-05 -1.6513163e-05 -0.0065508705 0 1724700 -0.0065508947 -0.0065508947 7.3387117e-07 5.4302306e-08 1.7961803e-05 -1.5814492e-05 -0.0065508947 0 1724800 -0.0065509176 -0.0065509176 7.6909423e-07 7.2513367e-08 1.7389986e-05 -1.5155216e-05 -0.0065509176 0 1724900 -0.0065509394 -0.0065509394 7.9883462e-07 8.859056e-08 1.6840652e-05 -1.4532738e-05 -0.0065509394 0 1725000 -0.0065509601 -0.0065509601 8.2362364e-07 1.0273046e-07 1.6312793e-05 -1.3944652e-05 -0.0065509601 0 1725100 -0.0065509797 -0.0065509797 8.4394586e-07 1.1511256e-07 1.5805451e-05 -1.3388726e-05 -0.0065509797 0 1725200 -0.0065509985 -0.0065509985 8.6024312e-07 1.2590063e-07 1.5317717e-05 -1.2862889e-05 -0.0065509985 0 1725300 -0.0065510163 -0.0065510163 8.7291828e-07 1.3524421e-07 1.4848728e-05 -1.2365217e-05 -0.0065510163 0 1725400 -0.0065510333 -0.0065510333 8.8233849e-07 1.4327974e-07 1.4397662e-05 -1.1893926e-05 -0.0065510333 0 1725500 -0.0065510496 -0.0065510496 8.8883833e-07 1.5013174e-07 1.3963739e-05 -1.1447355e-05 -0.0065510496 0 1725600 -0.0065510651 -0.0065510651 8.9272258e-07 1.5591383e-07 1.3546217e-05 -1.1023963e-05 -0.0065510651 0 1725700 -0.00655108 -0.00655108 8.9426883e-07 1.6072969e-07 1.3144391e-05 -1.0622314e-05 -0.00655108 0 1725800 -0.0065510942 -0.0065510942 8.9372974e-07 1.6467386e-07 1.2757589e-05 -1.0241074e-05 -0.0065510942 0 1725900 -0.0065511078 -0.0065511078 8.9133526e-07 1.6783261e-07 1.2385172e-05 -9.8789984e-06 -0.0065511078 0 1726000 -0.0065511209 -0.0065511209 8.8729454e-07 1.7028453e-07 1.2026529e-05 -9.5349303e-06 -0.0065511209 0 1726100 -0.0065511334 -0.0065511334 8.8179771e-07 1.7210133e-07 1.1681082e-05 -9.2077906e-06 -0.0065511334 0 1726200 -0.0065511455 -0.0065511455 8.7501758e-07 1.7334832e-07 1.1348278e-05 -8.8965735e-06 -0.0065511455 0 1726300 -0.006551157 -0.006551157 8.6711104e-07 1.7408503e-07 1.1027589e-05 -8.6003407e-06 -0.006551157 0 1726400 -0.0065511682 -0.0065511682 8.5822054e-07 1.7436567e-07 1.0718513e-05 -8.3182167e-06 -0.0065511682 0 1726500 -0.0065511789 -0.0065511789 8.4847519e-07 1.7423955e-07 1.042057e-05 -8.0493842e-06 -0.0065511789 0 1726600 -0.0065511893 -0.0065511893 8.3799209e-07 1.7375163e-07 1.0133304e-05 -7.7930795e-06 -0.0065511893 0 1726700 -0.0065511992 -0.0065511992 8.2687719e-07 1.7294272e-07 9.8562781e-06 -7.5485892e-06 -0.0065511992 0 1726800 -0.0065512089 -0.0065512089 8.1522642e-07 1.7184998e-07 9.5890755e-06 -7.3152462e-06 -0.0065512089 0 1726900 -0.0065512182 -0.0065512182 8.0312643e-07 1.7050715e-07 9.3312985e-06 -7.0924264e-06 -0.0065512182 0 1727000 -0.0065512272 -0.0065512272 7.9065546e-07 1.6894488e-07 9.0825674e-06 -6.8795459e-06 -0.0065512272 0 1727100 -0.0065512359 -0.0065512359 7.7788407e-07 1.6719098e-07 8.8425192e-06 -6.676058e-06 -0.0065512359 0 1727200 -0.0065512443 -0.0065512443 7.648758e-07 1.6527069e-07 8.6108071e-06 -6.4814504e-06 -0.0065512443 0 1727300 -0.0065512525 -0.0065512525 7.5168778e-07 1.6320686e-07 8.3870997e-06 -6.2952433e-06 -0.0065512525 0 1727400 -0.0065512604 -0.0065512604 7.3837132e-07 1.6102018e-07 8.1710802e-06 -6.1169865e-06 -0.0065512604 0 1727500 -0.0065512681 -0.0065512681 7.2497238e-07 1.5872939e-07 7.9624457e-06 -5.9462579e-06 -0.0065512681 0 1727600 -0.0065512756 -0.0065512756 7.115321e-07 1.5635141e-07 7.7609062e-06 -5.7826613e-06 -0.0065512756 0 1727700 -0.0065512828 -0.0065512828 6.9808718e-07 1.5390152e-07 7.5661848e-06 -5.6258248e-06 -0.0065512828 0 1727800 -0.0065512899 -0.0065512899 6.8467028e-07 1.5139347e-07 7.3780161e-06 -5.4753988e-06 -0.0065512899 0 1727900 -0.0065512968 -0.0065512968 6.7131044e-07 1.4883968e-07 7.1961465e-06 -5.3310548e-06 -0.0065512968 0 1728000 -0.0065513035 -0.0065513035 6.5803333e-07 1.4625131e-07 7.0203329e-06 -5.1924842e-06 -0.0065513035 0 1728100 -0.00655131 -0.00655131 6.4486159e-07 1.4363836e-07 6.8503427e-06 -5.0593963e-06 -0.00655131 0 1728200 -0.0065513163 -0.0065513163 6.3181513e-07 1.4100979e-07 6.6859533e-06 -4.9315177e-06 -0.0065513163 0 1728300 -0.0065513225 -0.0065513225 6.1891133e-07 1.3837364e-07 6.5269514e-06 -4.808591e-06 -0.0065513225 0 1728400 -0.0065513285 -0.0065513285 6.0616531e-07 1.3573704e-07 6.3731325e-06 -4.6903737e-06 -0.0065513285 0 1728500 -0.0065513344 -0.0065513344 5.9359015e-07 1.3310639e-07 6.2243011e-06 -4.576637e-06 -0.0065513344 0 1728600 -0.0065513402 -0.0065513402 5.8119705e-07 1.3048734e-07 6.0802694e-06 -4.4671656e-06 -0.0065513402 0 1728700 -0.0065513458 -0.0065513458 5.6899552e-07 1.2788489e-07 5.9408576e-06 -4.361756e-06 -0.0065513458 0 1728800 -0.0065513513 -0.0065513513 5.5699354e-07 1.2530343e-07 5.8058935e-06 -4.2602163e-06 -0.0065513513 0 1728900 -0.0065513567 -0.0065513567 5.4519773e-07 1.2274686e-07 5.6752117e-06 -4.1623654e-06 -0.0065513567 0 1729000 -0.0065513619 -0.0065513619 5.3361345e-07 1.2021856e-07 5.5486538e-06 -4.068032e-06 -0.0065513619 0 1729100 -0.0065513671 -0.0065513671 5.2224495e-07 1.1772147e-07 5.4260678e-06 -3.9770545e-06 -0.0065513671 0 1729200 -0.0065513721 -0.0065513721 5.1109548e-07 1.1525813e-07 5.307308e-06 -3.8892797e-06 -0.0065513721 0 1729300 -0.0065513771 -0.0065513771 5.0016736e-07 1.1283072e-07 5.1922344e-06 -3.804563e-06 -0.0065513771 0 1729400 -0.0065513819 -0.0065513819 4.8946212e-07 1.1044108e-07 5.0807128e-06 -3.7227675e-06 -0.0065513819 0 1729500 -0.0065513867 -0.0065513867 4.7898056e-07 1.0809076e-07 4.9726144e-06 -3.6437635e-06 -0.0065513867 0 1729600 -0.0065513913 -0.0065513913 4.6872283e-07 1.0578104e-07 4.8678157e-06 -3.5674282e-06 -0.0065513913 0 1729700 -0.0065513959 -0.0065513959 4.586885e-07 1.0351296e-07 4.7661978e-06 -3.4936453e-06 -0.0065513959 0 1729800 -0.0065514004 -0.0065514004 4.4887663e-07 1.0128733e-07 4.6676469e-06 -3.4223044e-06 -0.0065514004 0 1729900 -0.0065514048 -0.0065514048 4.3928584e-07 9.910479e-08 4.5720535e-06 -3.3533008e-06 -0.0065514048 0 1730000 -0.0065514091 -0.0065514091 4.2991433e-07 9.696577e-08 4.4793126e-06 -3.2865354e-06 -0.0065514091 0 1730100 -0.0065514134 -0.0065514134 4.2075997e-07 9.4870562e-08 4.3893231e-06 -3.2219137e-06 -0.0065514134 0 1730200 -0.0065514175 -0.0065514175 4.1182029e-07 9.2819325e-08 4.301988e-06 -3.1593464e-06 -0.0065514175 0 1730300 -0.0065514216 -0.0065514216 4.0309259e-07 9.0812064e-08 4.2172142e-06 -3.0987484e-06 -0.0065514216 0 1730400 -0.0065514257 -0.0065514257 3.9457392e-07 8.8848698e-08 4.134912e-06 -3.040039e-06 -0.0065514257 0 1730500 -0.0065514296 -0.0065514296 3.8626114e-07 8.6929024e-08 4.0549955e-06 -2.9831411e-06 -0.0065514296 0 1730600 -0.0065514336 -0.0065514336 3.7815092e-07 8.5052763e-08 3.9773819e-06 -2.9279819e-06 -0.0065514336 0 1730700 -0.0065514374 -0.0065514374 3.7023984e-07 8.3219575e-08 3.9019916e-06 -2.8744916e-06 -0.0065514374 0 1730800 -0.0065514412 -0.0065514412 3.625243e-07 8.1429028e-08 3.8287481e-06 -2.8226042e-06 -0.0065514412 0 1730900 -0.0065514449 -0.0065514449 3.5500065e-07 7.9680617e-08 3.7575779e-06 -2.7722565e-06 -0.0065514449 0 1731000 -0.0065514486 -0.0065514486 3.4766515e-07 7.797383e-08 3.6884101e-06 -2.7233885e-06 -0.0065514486 0 1731100 -0.0065514522 -0.0065514522 3.4051401e-07 7.6308077e-08 3.6211769e-06 -2.6759429e-06 -0.0065514522 0 1731200 -0.0065514558 -0.0065514558 3.3354339e-07 7.4682724e-08 3.5558126e-06 -2.6298652e-06 -0.0065514558 0 1731300 -0.0065514593 -0.0065514593 3.2674943e-07 7.3097143e-08 3.4922543e-06 -2.5851032e-06 -0.0065514593 0 1731400 -0.0065514627 -0.0065514627 3.2012824e-07 7.155063e-08 3.4304414e-06 -2.5416073e-06 -0.0065514627 0 1731500 -0.0065514661 -0.0065514661 3.1367597e-07 7.0042501e-08 3.3703156e-06 -2.4993302e-06 -0.0065514661 0 1731600 -0.0065514695 -0.0065514695 3.0738873e-07 6.8572023e-08 3.3118206e-06 -2.4582264e-06 -0.0065514695 0 1731700 -0.0065514728 -0.0065514728 3.0126268e-07 6.7138473e-08 3.2549024e-06 -2.4182528e-06 -0.0065514728 0 1731800 -0.0065514761 -0.0065514761 2.9529399e-07 6.5741097e-08 3.1995089e-06 -2.3793681e-06 -0.0065514761 0 1731900 -0.0065514793 -0.0065514793 2.8947885e-07 6.4379146e-08 3.1455901e-06 -2.3415327e-06 -0.0065514793 0 1732000 -0.0065514825 -0.0065514825 2.8381353e-07 6.3051861e-08 3.0930977e-06 -2.304709e-06 -0.0065514825 0 1732100 -0.0065514856 -0.0065514856 2.7829429e-07 6.1758471e-08 3.0419851e-06 -2.2688607e-06 -0.0065514856 0 1732200 -0.0065514887 -0.0065514887 2.729175e-07 6.0498233e-08 2.9922076e-06 -2.2339533e-06 -0.0065514887 0 1732300 -0.0065514918 -0.0065514918 2.6767951e-07 5.9270375e-08 2.943722e-06 -2.1999538e-06 -0.0065514918 0 1732400 -0.0065514948 -0.0065514948 2.6257678e-07 5.8074135e-08 2.8964867e-06 -2.1668305e-06 -0.0065514948 0 1732500 -0.0065514978 -0.0065514978 2.5760583e-07 5.6908789e-08 2.8504618e-06 -2.1345531e-06 -0.0065514978 0 1732600 -0.0065515008 -0.0065515008 2.527632e-07 5.5773563e-08 2.8056085e-06 -2.1030924e-06 -0.0065515008 0 1732700 -0.0065515037 -0.0065515037 2.4804553e-07 5.4667731e-08 2.7618896e-06 -2.0724207e-06 -0.0065515037 0 1732800 -0.0065515066 -0.0065515066 2.4344952e-07 5.3590568e-08 2.7192693e-06 -2.0425113e-06 -0.0065515066 0 1732900 -0.0065515094 -0.0065515094 2.3897193e-07 5.2541366e-08 2.677713e-06 -2.0133385e-06 -0.0065515094 0 1733000 -0.0065515122 -0.0065515122 2.3460957e-07 5.1519396e-08 2.6371872e-06 -1.9848779e-06 -0.0065515122 0 1733100 -0.006551515 -0.006551515 2.3035935e-07 5.0523971e-08 2.5976599e-06 -1.9571058e-06 -0.006551515 0 1733200 -0.0065515177 -0.0065515177 2.2621823e-07 4.9554406e-08 2.5591e-06 -1.9299997e-06 -0.0065515177 0 1733300 -0.0065515204 -0.0065515204 2.2218324e-07 4.8610019e-08 2.5214775e-06 -1.9035378e-06 -0.0065515204 0 1733400 -0.0065515231 -0.0065515231 2.1825149e-07 4.7690163e-08 2.4847636e-06 -1.8776993e-06 -0.0065515231 0 1733500 -0.0065515258 -0.0065515258 2.1442014e-07 4.6794185e-08 2.4489305e-06 -1.8524642e-06 -0.0065515258 0 1733600 -0.0065515284 -0.0065515284 2.1068644e-07 4.5921441e-08 2.4139512e-06 -1.8278133e-06 -0.0065515284 0 1733700 -0.006551531 -0.006551531 2.070477e-07 4.507132e-08 2.3797997e-06 -1.8037279e-06 -0.006551531 0 1733800 -0.0065515336 -0.0065515336 2.0350129e-07 4.4243223e-08 2.3464511e-06 -1.7801905e-06 -0.0065515336 0 1733900 -0.0065515361 -0.0065515361 2.0004462e-07 4.3436526e-08 2.3138812e-06 -1.7571839e-06 -0.0065515361 0 1734000 -0.0065515386 -0.0065515386 1.9667522e-07 4.265066e-08 2.2820666e-06 -1.7346916e-06 -0.0065515386 0 1734100 -0.0065515411 -0.0065515411 1.9339069e-07 4.1885081e-08 2.2509847e-06 -1.7126978e-06 -0.0065515411 0 1734124 -0.0065515417 -0.0065515417 1.9261476e-07 4.1704292e-08 2.2436317e-06 -1.7074917e-06 -0.0065515417 0 Loop time of 44.02 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065507045069 -0.00655154165409 -0.00655154167872 Force two-norm initial, final = 7.49476e-05 4.96329e-06 Force max component initial, final = 7.25816e-05 1.22588e-06 Final line search alpha, max atom move = 1 1.22588e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0844 | 1.0844 | 1.0844 | 0.0 | 2.46 Output | 0.0033507 | 0.0033507 | 0.0033507 | 0.0 | 0.01 Modify | 0.088121 | 0.088121 | 0.088121 | 0.0 | 0.20 Other | | 3.104 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734124 -0.0065454346 -0.0065454346 0.0083175645 -0.0015799179 -0.0008051143 0.027337726 -0.0065454346 0 1734200 -0.0065454896 -0.0065454896 1.5004542e-06 -3.0787548e-05 5.1416832e-06 3.0147227e-05 -0.0065454896 0 1734300 -0.0065455199 -0.0065455199 1.1755961e-06 3.6373836e-06 2.0475124e-05 -2.0585719e-05 -0.0065455199 0 1734400 -0.0065455486 -0.0065455486 1.2135915e-06 3.5765578e-06 1.9784033e-05 -1.9719816e-05 -0.0065455486 0 1734500 -0.0065455758 -0.0065455758 1.2446388e-06 3.4792584e-06 1.9137428e-05 -1.888277e-05 -0.0065455758 0 1734600 -0.0065456016 -0.0065456016 1.2693419e-06 3.3843822e-06 1.8517052e-05 -1.8093408e-05 -0.0065456016 0 1734700 -0.0065456262 -0.0065456262 1.2883535e-06 3.2919982e-06 1.7921621e-05 -1.7348559e-05 -0.0065456262 0 1734800 -0.0065456494 -0.0065456494 1.302267e-06 3.2020875e-06 1.734999e-05 -1.6645276e-05 -0.0065456494 0 1734900 -0.0065456716 -0.0065456716 1.3116215e-06 3.1146251e-06 1.6801069e-05 -1.598083e-05 -0.0065456716 0 1735000 -0.0065456927 -0.0065456927 1.3169066e-06 3.029581e-06 1.6273828e-05 -1.535269e-05 -0.0065456927 0 1735100 -0.0065457128 -0.0065457128 1.3185671e-06 2.9469211e-06 1.5767289e-05 -1.4758509e-05 -0.0065457128 0 1735200 -0.006545732 -0.006545732 1.3170067e-06 2.8666074e-06 1.5280525e-05 -1.4196112e-05 -0.006545732 0 1735300 -0.0065457503 -0.0065457503 1.3125917e-06 2.7885991e-06 1.4812653e-05 -1.3663477e-05 -0.0065457503 0 1735400 -0.0065457679 -0.0065457679 1.3056544e-06 2.7128528e-06 1.4362838e-05 -1.3158728e-05 -0.0065457679 0 1735500 -0.0065457846 -0.0065457846 1.2964959e-06 2.6393229e-06 1.3930285e-05 -1.268012e-05 -0.0065457846 0 1735600 -0.0065458007 -0.0065458007 1.2853893e-06 2.5679625e-06 1.3514238e-05 -1.2226033e-05 -0.0065458007 0 1735700 -0.0065458161 -0.0065458161 1.2725815e-06 2.4987231e-06 1.311398e-05 -1.1794958e-05 -0.0065458161 0 1735800 -0.0065458309 -0.0065458309 1.2582962e-06 2.4315554e-06 1.2728826e-05 -1.1385493e-05 -0.0065458309 0 1735900 -0.0065458451 -0.0065458451 1.2427357e-06 2.3664093e-06 1.2358127e-05 -1.099633e-05 -0.0065458451 0 1736000 -0.0065458588 -0.0065458588 1.2260826e-06 2.3032346e-06 1.2001265e-05 -1.0626252e-05 -0.0065458588 0 1736100 -0.0065458719 -0.0065458719 1.2085018e-06 2.2419806e-06 1.165765e-05 -1.0274125e-05 -0.0065458719 0 1736200 -0.0065458846 -0.0065458846 1.190142e-06 2.1825966e-06 1.132672e-05 -9.938891e-06 -0.0065458846 0 1736300 -0.0065458968 -0.0065458968 1.1711372e-06 2.1250322e-06 1.1007943e-05 -9.6195633e-06 -0.0065458968 0 1736400 -0.0065459086 -0.0065459086 1.1516078e-06 2.0692374e-06 1.0700807e-05 -9.3152207e-06 -0.0065459086 0 1736500 -0.00654592 -0.00654592 1.1316623e-06 2.0151625e-06 1.0404827e-05 -9.0250029e-06 -0.00654592 0 1736600 -0.006545931 -0.006545931 1.1113978e-06 1.9627583e-06 1.0119541e-05 -8.7481061e-06 -0.006545931 0 1736700 -0.0065459416 -0.0065459416 1.0909013e-06 1.9119764e-06 9.8445067e-06 -8.4837791e-06 -0.0065459416 0 1736800 -0.0065459519 -0.0065459519 1.0702507e-06 1.8627692e-06 9.5793022e-06 -8.2313192e-06 -0.0065459519 0 1736900 -0.0065459619 -0.0065459619 1.0495155e-06 1.8150897e-06 9.3235256e-06 -7.9900687e-06 -0.0065459619 0 1737000 -0.0065459716 -0.0065459716 1.0287575e-06 1.7688918e-06 9.0767929e-06 -7.7594122e-06 -0.0065459716 0 1737100 -0.006545981 -0.006545981 1.0080317e-06 1.7241306e-06 8.8387375e-06 -7.538773e-06 -0.006545981 0 1737200 -0.0065459901 -0.0065459901 9.8738673e-07 1.6807617e-06 8.6090094e-06 -7.3276109e-06 -0.0065459901 0 1737300 -0.006545999 -0.006545999 9.6686558e-07 1.6387421e-06 8.3872739e-06 -7.1254193e-06 -0.006545999 0 1737400 -0.0065460076 -0.0065460076 9.4650606e-07 1.5980294e-06 8.1732117e-06 -6.9317229e-06 -0.0065460076 0 1737500 -0.006546016 -0.006546016 9.2634131e-07 1.5585827e-06 7.9665171e-06 -6.7460758e-06 -0.006546016 0 1737600 -0.0065460242 -0.0065460242 9.0640019e-07 1.5203616e-06 7.7668983e-06 -6.5680593e-06 -0.0065460242 0 1737700 -0.0065460322 -0.0065460322 8.8670774e-07 1.4833271e-06 7.574076e-06 -6.3972799e-06 -0.0065460322 0 1737800 -0.0065460399 -0.0065460399 8.6728553e-07 1.4474412e-06 7.3877833e-06 -6.233368e-06 -0.0065460399 0 1737900 -0.0065460475 -0.0065460475 8.4815199e-07 1.4126669e-06 7.2077648e-06 -6.0759757e-06 -0.0065460475 0 1738000 -0.0065460549 -0.0065460549 8.293227e-07 1.3789681e-06 7.0337762e-06 -5.9247762e-06 -0.0065460549 0 1738100 -0.0065460621 -0.0065460621 8.1081068e-07 1.3463098e-06 6.8655837e-06 -5.7794614e-06 -0.0065460621 0 1738200 -0.0065460692 -0.0065460692 7.926267e-07 1.3146582e-06 6.7029634e-06 -5.6397415e-06 -0.0065460692 0 1738300 -0.0065460761 -0.0065460761 7.7477939e-07 1.2839803e-06 6.5457011e-06 -5.5053433e-06 -0.0065460761 0 1738400 -0.0065460828 -0.0065460828 7.5727555e-07 1.2542441e-06 6.3935918e-06 -5.3760093e-06 -0.0065460828 0 1738500 -0.0065460894 -0.0065460894 7.4012032e-07 1.2254186e-06 6.246439e-06 -5.2514967e-06 -0.0065460894 0 1738600 -0.0065460959 -0.0065460959 7.2331732e-07 1.1974739e-06 6.1040546e-06 -5.1315765e-06 -0.0065460959 0 1738700 -0.0065461022 -0.0065461022 7.0686886e-07 1.1703807e-06 5.9662582e-06 -5.0160323e-06 -0.0065461022 0 1738800 -0.0065461085 -0.0065461085 6.9077604e-07 1.1441109e-06 5.8328772e-06 -4.90466e-06 -0.0065461085 0 1738900 -0.0065461145 -0.0065461145 6.7503892e-07 1.1186372e-06 5.7037461e-06 -4.7972665e-06 -0.0065461145 0 1739000 -0.0065461205 -0.0065461205 6.596566e-07 1.0939333e-06 5.5787062e-06 -4.6936696e-06 -0.0065461205 0 1739100 -0.0065461264 -0.0065461264 6.4462734e-07 1.0699735e-06 5.4576054e-06 -4.5936968e-06 -0.0065461264 0 1739200 -0.0065461321 -0.0065461321 6.2994871e-07 1.046733e-06 5.3402978e-06 -4.4971848e-06 -0.0065461321 0 1739300 -0.0065461378 -0.0065461378 6.1561758e-07 1.0241881e-06 5.2266438e-06 -4.4039791e-06 -0.0065461378 0 1739400 -0.0065461433 -0.0065461433 6.016303e-07 1.0023155e-06 5.116509e-06 -4.3139336e-06 -0.0065461433 0 1739500 -0.0065461488 -0.0065461488 5.8798271e-07 9.8109296e-07 5.0097648e-06 -4.2269097e-06 -0.0065461488 0 1739600 -0.0065461542 -0.0065461542 5.7467023e-07 9.6049877e-07 4.9062878e-06 -4.1427759e-06 -0.0065461542 0 1739700 -0.0065461594 -0.0065461594 5.6168793e-07 9.4051207e-07 4.8059595e-06 -4.0614078e-06 -0.0065461594 0 1739800 -0.0065461646 -0.0065461646 5.4903054e-07 9.2111267e-07 4.7086662e-06 -3.9826872e-06 -0.0065461646 0 1739900 -0.0065461697 -0.0065461697 5.3669255e-07 9.0228107e-07 4.6142986e-06 -3.9065021e-06 -0.0065461697 0 1740000 -0.0065461747 -0.0065461747 5.2466825e-07 8.8399843e-07 4.5227521e-06 -3.8327458e-06 -0.0065461747 0 1740100 -0.0065461797 -0.0065461797 5.1295173e-07 8.6624654e-07 4.4339261e-06 -3.7613174e-06 -0.0065461797 0 1740200 -0.0065461846 -0.0065461846 5.0153693e-07 8.4900783e-07 4.3477238e-06 -3.6921208e-06 -0.0065461846 0 1740300 -0.0065461894 -0.0065461894 4.9041773e-07 8.3226531e-07 4.2640525e-06 -3.6250647e-06 -0.0065461894 0 1740400 -0.0065461941 -0.0065461941 4.7958789e-07 8.1600261e-07 4.1828231e-06 -3.5600621e-06 -0.0065461941 0 1740500 -0.0065461987 -0.0065461987 4.690411e-07 8.0020388e-07 4.1039499e-06 -3.4970304e-06 -0.0065461987 0 1740600 -0.0065462033 -0.0065462033 4.5877108e-07 7.8485383e-07 4.0273505e-06 -3.4358911e-06 -0.0065462033 0 1740700 -0.0065462079 -0.0065462079 4.4877148e-07 7.6993772e-07 3.9529459e-06 -3.3765692e-06 -0.0065462079 0 1740800 -0.0065462123 -0.0065462123 4.3903599e-07 7.5544129e-07 3.8806601e-06 -3.3189934e-06 -0.0065462123 0 1740900 -0.0065462167 -0.0065462167 4.2955834e-07 7.4135079e-07 3.8104199e-06 -3.2630957e-06 -0.0065462167 0 1741000 -0.0065462211 -0.0065462211 4.2033224e-07 7.2765295e-07 3.7421552e-06 -3.2088114e-06 -0.0065462211 0 1741100 -0.0065462254 -0.0065462254 4.1135152e-07 7.1433494e-07 3.6757983e-06 -3.1560786e-06 -0.0065462254 0 1741200 -0.0065462296 -0.0065462296 4.0261002e-07 7.0138439e-07 3.6112842e-06 -3.1048386e-06 -0.0065462296 0 1741300 -0.0065462338 -0.0065462338 3.9410167e-07 6.8878936e-07 3.5485505e-06 -3.0550349e-06 -0.0065462338 0 1741400 -0.0065462379 -0.0065462379 3.8582048e-07 6.7653832e-07 3.4875371e-06 -3.0066139e-06 -0.0065462379 0 1741500 -0.006546242 -0.006546242 3.7776056e-07 6.6462015e-07 3.428186e-06 -2.9595244e-06 -0.006546242 0 1741600 -0.006546246 -0.006546246 3.699161e-07 6.530241e-07 3.3704416e-06 -2.9137174e-06 -0.006546246 0 1741700 -0.00654625 -0.00654625 3.6228137e-07 6.417398e-07 3.3142505e-06 -2.8691461e-06 -0.00654625 0 1741800 -0.0065462539 -0.0065462539 3.5485079e-07 6.3075725e-07 3.2595609e-06 -2.8257658e-06 -0.0065462539 0 1741900 -0.0065462578 -0.0065462578 3.4761883e-07 6.2006678e-07 3.2063233e-06 -2.7835336e-06 -0.0065462578 0 1742000 -0.0065462616 -0.0065462616 3.4058011e-07 6.0965907e-07 3.1544899e-06 -2.7424086e-06 -0.0065462616 0 1742100 -0.0065462654 -0.0065462654 3.3372934e-07 5.9952512e-07 3.1040146e-06 -2.7023517e-06 -0.0065462654 0 1742200 -0.0065462691 -0.0065462691 3.2706135e-07 5.8965622e-07 3.0548533e-06 -2.6633255e-06 -0.0065462691 0 1742300 -0.0065462729 -0.0065462729 3.205711e-07 5.8004401e-07 3.0069632e-06 -2.6252939e-06 -0.0065462729 0 1742400 -0.0065462765 -0.0065462765 3.1425363e-07 5.7068037e-07 2.9603031e-06 -2.5882226e-06 -0.0065462765 0 1742500 -0.0065462801 -0.0065462801 3.0810413e-07 5.6155749e-07 2.9148336e-06 -2.5520787e-06 -0.0065462801 0 1742600 -0.0065462837 -0.0065462837 3.0211787e-07 5.526678e-07 2.8705165e-06 -2.5168306e-06 -0.0065462837 0 1742700 -0.0065462873 -0.0065462873 2.9629027e-07 5.4400403e-07 2.8273149e-06 -2.4824481e-06 -0.0065462873 0 1742800 -0.0065462908 -0.0065462908 2.9061684e-07 5.3555914e-07 2.7851935e-06 -2.4489021e-06 -0.0065462908 0 1742900 -0.0065462942 -0.0065462942 2.850932e-07 5.2732633e-07 2.744118e-06 -2.4161648e-06 -0.0065462942 0 1743000 -0.0065462977 -0.0065462977 2.7971511e-07 5.1929903e-07 2.7040557e-06 -2.3842094e-06 -0.0065462977 0 1743100 -0.0065463011 -0.0065463011 2.7447842e-07 5.1147091e-07 2.6649747e-06 -2.3530103e-06 -0.0065463011 0 1743200 -0.0065463044 -0.0065463044 2.6937908e-07 5.0383584e-07 2.6268444e-06 -2.322543e-06 -0.0065463044 0 1743300 -0.0065463078 -0.0065463078 2.6441317e-07 4.963879e-07 2.5896354e-06 -2.2927837e-06 -0.0065463078 0 1743400 -0.0065463111 -0.0065463111 2.5957689e-07 4.8912142e-07 2.5533191e-06 -2.2637098e-06 -0.0065463111 0 1743500 -0.0065463143 -0.0065463143 2.5486648e-07 4.8203082e-07 2.517868e-06 -2.2352994e-06 -0.0065463143 0 1743600 -0.0065463176 -0.0065463176 2.5027834e-07 4.7511082e-07 2.4832558e-06 -2.2075316e-06 -0.0065463176 0 1743700 -0.0065463208 -0.0065463208 2.4580896e-07 4.6835626e-07 2.4494568e-06 -2.1803861e-06 -0.0065463208 0 1743800 -0.0065463239 -0.0065463239 2.4145492e-07 4.6176215e-07 2.4164463e-06 -2.1538437e-06 -0.0065463239 0 1743900 -0.0065463271 -0.0065463271 2.3721289e-07 4.5532369e-07 2.3842006e-06 -2.1278856e-06 -0.0065463271 0 1744000 -0.0065463302 -0.0065463302 2.3307966e-07 4.4903626e-07 2.3526967e-06 -2.1024939e-06 -0.0065463302 0 1744100 -0.0065463333 -0.0065463333 2.2905209e-07 4.4289534e-07 2.3219123e-06 -2.0776514e-06 -0.0065463333 0 1744124 -0.006546334 -0.006546334 2.2810086e-07 4.4144283e-07 2.3146288e-06 -2.071769e-06 -0.006546334 0 Loop time of 44.0185 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654543464831 -0.00654633395572 -0.0065463339863 Force two-norm initial, final = 7.46915e-05 5.5294e-06 Force max component initial, final = 7.22643e-05 1.31767e-06 Final line search alpha, max atom move = 1 1.31767e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.588 | 39.588 | 39.588 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0767 | 1.0767 | 1.0767 | 0.0 | 2.45 Output | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.01 Modify | 0.051578 | 0.051578 | 0.051578 | 0.0 | 0.12 Other | | 3.298 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744124 -0.0065408163 -0.0065408163 0.0076271069 -0.0024723599 -0.00044060634 0.025794287 -0.0065408163 0 1744200 -0.0065408661 -0.0065408661 2.1111625e-06 -3.17962e-05 1.0967076e-05 2.7162612e-05 -0.0065408661 0 1744300 -0.0065408939 -0.0065408939 1.7619848e-06 6.6841735e-06 1.9005928e-05 -2.0404147e-05 -0.0065408939 0 1744400 -0.0065409202 -0.0065409202 1.7695177e-06 6.5311531e-06 1.8354489e-05 -1.9577089e-05 -0.0065409202 0 1744500 -0.0065409452 -0.0065409452 1.7720355e-06 6.3327949e-06 1.77605e-05 -1.8777189e-05 -0.0065409452 0 1744600 -0.0065409689 -0.0065409689 1.7699985e-06 6.1413321e-06 1.719055e-05 -1.8021886e-05 -0.0065409689 0 1744700 -0.0065409916 -0.0065409916 1.763933e-06 5.9566329e-06 1.6643426e-05 -1.730826e-05 -0.0065409916 0 1744800 -0.0065410131 -0.0065410131 1.7543154e-06 5.7784539e-06 1.6118086e-05 -1.6633594e-05 -0.0065410131 0 1744852 -0.0065410237 -0.0065410237 1.7481832e-06 5.690017e-06 1.5858229e-05 -1.6303696e-05 -0.0065410237 0 Loop time of 3.22802 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654081629811 -0.00654102374488 -0.00654102374488 Force two-norm initial, final = 7.07366e-05 1.43391e-05 Force max component initial, final = 6.82219e-05 4.66527e-06 Final line search alpha, max atom move = 0.5 2.33263e-06 Iterations, force evaluations = 728 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.953 | 2.953 | 2.953 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06611 | 0.06611 | 0.06611 | 0.0 | 2.05 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.02 Other | | 0.2079 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744852 -0.0065353735 -0.0065353735 0.00779055 -0.0026151283 -0.00023354079 0.026220319 -0.0065353735 0 1744900 -0.0065354397 -0.0065354397 1.0454051e-05 -0.00026698996 -8.4758076e-05 0.00038311019 -0.0065354397 0 1745000 -0.0065355142 -0.0065355142 8.7515382e-07 1.6416861e-05 3.3715721e-05 -4.750712e-05 -0.0065355142 0 1745100 -0.0065355843 -0.0065355843 1.0549372e-06 1.6151906e-05 3.2316212e-05 -4.5303306e-05 -0.0065355843 0 1745200 -0.0065356501 -0.0065356501 1.2116437e-06 1.5592313e-05 3.1128797e-05 -4.3086179e-05 -0.0065356501 0 1745300 -0.0065357122 -0.0065357122 1.3467319e-06 1.505524e-05 2.9996451e-05 -4.1011495e-05 -0.0065357122 0 1745400 -0.0065357706 -0.0065357706 1.4624209e-06 1.4540297e-05 2.8915642e-05 -3.9068677e-05 -0.0065357706 0 1745500 -0.0065358258 -0.0065358258 1.5607151e-06 1.4046481e-05 2.7883618e-05 -3.7247954e-05 -0.0065358258 0 1745600 -0.0065358779 -0.0065358779 1.6434243e-06 1.3572834e-05 2.68978e-05 -3.5540361e-05 -0.0065358779 0 1745700 -0.0065359272 -0.0065359272 1.7121829e-06 1.3118447e-05 2.595577e-05 -3.3937669e-05 -0.0065359272 0 1745800 -0.0065359738 -0.0065359738 1.7684668e-06 1.2682456e-05 2.5055258e-05 -3.2432314e-05 -0.0065359738 0 1745900 -0.0065360181 -0.0065360181 1.8136087e-06 1.2264039e-05 2.4194128e-05 -3.1017341e-05 -0.0065360181 0 1746000 -0.0065360601 -0.0065360601 1.848812e-06 1.1862413e-05 2.3370376e-05 -2.9686354e-05 -0.0065360601 0 1746100 -0.0065360999 -0.0065360999 1.8751631e-06 1.1476834e-05 2.2582114e-05 -2.8433459e-05 -0.0065360999 0 1746200 -0.0065361379 -0.0065361379 1.8936425e-06 1.1106594e-05 2.1827563e-05 -2.725323e-05 -0.0065361379 0 1746300 -0.006536174 -0.006536174 1.9051355e-06 1.0751016e-05 2.1105051e-05 -2.614066e-05 -0.006536174 0 1746400 -0.0065362084 -0.0065362084 1.9104405e-06 1.040946e-05 2.0412997e-05 -2.5091135e-05 -0.0065362084 0 1746500 -0.0065362412 -0.0065362412 1.9102779e-06 1.0081311e-05 1.9749912e-05 -2.4100389e-05 -0.0065362412 0 1746600 -0.0065362726 -0.0065362726 1.9052972e-06 9.7659873e-06 1.9114391e-05 -2.3164486e-05 -0.0065362726 0 1746700 -0.0065363026 -0.0065363026 1.8960838e-06 9.4629323e-06 1.8505105e-05 -2.2279786e-05 -0.0065363026 0 1746800 -0.0065363313 -0.0065363313 1.883165e-06 9.171616e-06 1.7920801e-05 -2.1442922e-05 -0.0065363313 0 1746900 -0.0065363588 -0.0065363588 1.8670158e-06 8.8915328e-06 1.7360291e-05 -2.0650777e-05 -0.0065363588 0 1747000 -0.0065363852 -0.0065363852 1.8480634e-06 8.6222008e-06 1.6822455e-05 -1.9900465e-05 -0.0065363852 0 1747100 -0.0065364106 -0.0065364106 1.8266923e-06 8.3631603e-06 1.6306229e-05 -1.9189313e-05 -0.0065364106 0 1747200 -0.006536435 -0.006536435 1.8032479e-06 8.1139726e-06 1.581061e-05 -1.8514839e-05 -0.006536435 0 1747300 -0.0065364584 -0.0065364584 1.7780401e-06 7.8742193e-06 1.5334645e-05 -1.7874744e-05 -0.0065364584 0 1747400 -0.006536481 -0.006536481 1.7513472e-06 7.6435012e-06 1.487743e-05 -1.726689e-05 -0.006536481 0 1747500 -0.0065365027 -0.0065365027 1.7234185e-06 7.421437e-06 1.4438112e-05 -1.6689293e-05 -0.0065365027 0 1747600 -0.0065365237 -0.0065365237 1.6944771e-06 7.2076629e-06 1.4015877e-05 -1.6140109e-05 -0.0065365237 0 1747700 -0.006536544 -0.006536544 1.6647226e-06 7.0018316e-06 1.3609958e-05 -1.5617621e-05 -0.006536544 0 1747800 -0.0065365636 -0.0065365636 1.6343331e-06 6.8036115e-06 1.3219622e-05 -1.5120234e-05 -0.0065365636 0 1747900 -0.0065365825 -0.0065365825 1.6034672e-06 6.6126857e-06 1.2844176e-05 -1.4646459e-05 -0.0065365825 0 1748000 -0.0065366009 -0.0065366009 1.5722663e-06 6.4287517e-06 1.248296e-05 -1.4194913e-05 -0.0065366009 0 1748100 -0.0065366187 -0.0065366187 1.5408558e-06 6.2515205e-06 1.2135349e-05 -1.3764303e-05 -0.0065366187 0 1748200 -0.0065366359 -0.0065366359 1.5093468e-06 6.080716e-06 1.1800748e-05 -1.3353424e-05 -0.0065366359 0 1748300 -0.0065366527 -0.0065366527 1.4778375e-06 5.9160743e-06 1.147859e-05 -1.2961152e-05 -0.0065366527 0 1748400 -0.0065366689 -0.0065366689 1.4464145e-06 5.7573434e-06 1.1168337e-05 -1.2586437e-05 -0.0065366689 0 1748500 -0.0065366847 -0.0065366847 1.4151539e-06 5.6042822e-06 1.0869476e-05 -1.2228297e-05 -0.0065366847 0 1748600 -0.0065367001 -0.0065367001 1.3841222e-06 5.4566603e-06 1.0581521e-05 -1.1885815e-05 -0.0065367001 0 1748700 -0.006536715 -0.006536715 1.3533774e-06 5.3142576e-06 1.0304006e-05 -1.1558132e-05 -0.006536715 0 1748800 -0.0065367296 -0.0065367296 1.3229699e-06 5.1768634e-06 1.0036491e-05 -1.1244445e-05 -0.0065367296 0 1748900 -0.0065367438 -0.0065367438 1.292943e-06 5.0442763e-06 9.7785541e-06 -1.0944001e-05 -0.0065367438 0 1749000 -0.0065367577 -0.0065367577 1.2633339e-06 4.9163039e-06 9.5297939e-06 -1.0656096e-05 -0.0065367577 0 1749100 -0.0065367712 -0.0065367712 1.2341742e-06 4.7927618e-06 9.2898282e-06 -1.0380067e-05 -0.0065367712 0 1749200 -0.0065367843 -0.0065367843 1.2054903e-06 4.6734738e-06 9.0582924e-06 -1.0115295e-05 -0.0065367843 0 1749300 -0.0065367972 -0.0065367972 1.1773043e-06 4.5582714e-06 8.8348391e-06 -9.8611977e-06 -0.0065367972 0 1749400 -0.0065368098 -0.0065368098 1.1496341e-06 4.4469932e-06 8.6191366e-06 -9.6172274e-06 -0.0065368098 0 1749500 -0.0065368221 -0.0065368221 1.1224942e-06 4.3394847e-06 8.4108686e-06 -9.3828707e-06 -0.0065368221 0 1749600 -0.0065368342 -0.0065368342 1.0958957e-06 4.2355982e-06 8.2097331e-06 -9.1576444e-06 -0.0065368342 0 1749700 -0.006536846 -0.006536846 1.0698468e-06 4.1351923e-06 8.0154421e-06 -8.9410942e-06 -0.006536846 0 1749800 -0.0065368575 -0.0065368575 1.0443532e-06 4.0381315e-06 7.8277203e-06 -8.7327921e-06 -0.0065368575 0 1749900 -0.0065368688 -0.0065368688 1.0194185e-06 3.9442861e-06 7.6463051e-06 -8.5323356e-06 -0.0065368688 0 1750000 -0.0065368799 -0.0065368799 9.9504412e-07 3.853532e-06 7.4709453e-06 -8.3393449e-06 -0.0065368799 0 1750100 -0.0065368908 -0.0065368908 9.7122963e-07 3.7657502e-06 7.3014012e-06 -8.1534625e-06 -0.0065368908 0 1750200 -0.0065369015 -0.0065369015 9.4797316e-07 3.6808268e-06 7.1374437e-06 -7.9743509e-06 -0.0065369015 0 1750300 -0.006536912 -0.006536912 9.2527148e-07 3.5986527e-06 6.9788536e-06 -7.8016918e-06 -0.006536912 0 1750400 -0.0065369222 -0.0065369222 9.0312008e-07 3.5191233e-06 6.8254215e-06 -7.6351845e-06 -0.0065369222 0 1750500 -0.0065369323 -0.0065369323 8.8151346e-07 3.4421384e-06 6.6769472e-06 -7.4745452e-06 -0.0065369323 0 1750600 -0.0065369423 -0.0065369423 8.604452e-07 3.3676021e-06 6.5332391e-06 -7.3195056e-06 -0.0065369423 0 1750700 -0.006536952 -0.006536952 8.399081e-07 3.2954223e-06 6.3941139e-06 -7.169812e-06 -0.006536952 0 1750800 -0.0065369616 -0.0065369616 8.1989428e-07 3.2255108e-06 6.2593964e-06 -7.0252244e-06 -0.0065369616 0 1750900 -0.006536971 -0.006536971 8.0039534e-07 3.1577831e-06 6.1289187e-06 -6.8855157e-06 -0.006536971 0 1751000 -0.0065369803 -0.0065369803 7.8140236e-07 3.0921579e-06 6.0025201e-06 -6.7504709e-06 -0.0065369803 0 1751100 -0.0065369894 -0.0065369894 7.6290606e-07 3.0285577e-06 5.8800469e-06 -6.6198864e-06 -0.0065369894 0 1751200 -0.0065369984 -0.0065369984 7.4489684e-07 2.9669078e-06 5.7613518e-06 -6.493569e-06 -0.0065369984 0 1751300 -0.0065370073 -0.0065370073 7.2736484e-07 2.9071366e-06 5.6462937e-06 -6.3713358e-06 -0.0065370073 0 1751400 -0.006537016 -0.006537016 7.1030001e-07 2.8491756e-06 5.5347375e-06 -6.253013e-06 -0.006537016 0 1751500 -0.0065370246 -0.0065370246 6.9369217e-07 2.7929588e-06 5.4265538e-06 -6.1384361e-06 -0.0065370246 0 1751600 -0.006537033 -0.006537033 6.7753104e-07 2.7384232e-06 5.3216184e-06 -6.0274484e-06 -0.006537033 0 1751700 -0.0065370414 -0.0065370414 6.618063e-07 2.685508e-06 5.2198124e-06 -5.9199015e-06 -0.0065370414 0 1751800 -0.0065370496 -0.0065370496 6.465076e-07 2.6341552e-06 5.1210218e-06 -5.8156542e-06 -0.0065370496 0 1751900 -0.0065370577 -0.0065370577 6.3162462e-07 2.5843087e-06 5.0251373e-06 -5.7145721e-06 -0.0065370577 0 1752000 -0.0065370657 -0.0065370657 6.1714707e-07 2.535915e-06 4.932054e-06 -5.6165277e-06 -0.0065370657 0 1752100 -0.0065370736 -0.0065370736 6.0306474e-07 2.4889225e-06 4.8416713e-06 -5.5213996e-06 -0.0065370736 0 1752200 -0.0065370814 -0.0065370814 5.8936752e-07 2.4432818e-06 4.7538929e-06 -5.4290721e-06 -0.0065370814 0 1752300 -0.006537089 -0.006537089 5.760454e-07 2.3989454e-06 4.668626e-06 -5.3394352e-06 -0.006537089 0 1752400 -0.0065370966 -0.0065370966 5.6308851e-07 2.3558677e-06 4.5857819e-06 -5.252384e-06 -0.0065370966 0 1752500 -0.0065371041 -0.0065371041 5.504871e-07 2.3140047e-06 4.5052752e-06 -5.1678186e-06 -0.0065371041 0 1752600 -0.0065371115 -0.0065371115 5.3823159e-07 2.2733144e-06 4.4270242e-06 -5.0856438e-06 -0.0065371115 0 1752700 -0.0065371188 -0.0065371188 5.2631256e-07 2.2337563e-06 4.3509501e-06 -5.0057687e-06 -0.0065371188 0 1752800 -0.006537126 -0.006537126 5.1472075e-07 2.1952914e-06 4.2769775e-06 -4.9281067e-06 -0.006537126 0 1752900 -0.0065371331 -0.0065371331 5.0344711e-07 2.1578824e-06 4.2050339e-06 -4.852575e-06 -0.0065371331 0 1753000 -0.0065371401 -0.0065371401 4.9248274e-07 2.1214933e-06 4.1350496e-06 -4.7790947e-06 -0.0065371401 0 1753100 -0.0065371471 -0.0065371471 4.8181895e-07 2.0860895e-06 4.0669577e-06 -4.7075903e-06 -0.0065371471 0 1753200 -0.006537154 -0.006537154 4.7144721e-07 2.0516378e-06 4.0006938e-06 -4.63799e-06 -0.006537154 0 1753300 -0.0065371608 -0.0065371608 4.6135923e-07 2.0181062e-06 3.9361961e-06 -4.5702246e-06 -0.0065371608 0 1753400 -0.0065371675 -0.0065371675 4.5154688e-07 1.9854639e-06 3.8734053e-06 -4.5042285e-06 -0.0065371675 0 1753500 -0.0065371741 -0.0065371741 4.4200223e-07 1.9536814e-06 3.8122641e-06 -4.4399387e-06 -0.0065371741 0 1753600 -0.0065371807 -0.0065371807 4.3271758e-07 1.9227301e-06 3.7527176e-06 -4.3772949e-06 -0.0065371807 0 1753700 -0.0065371872 -0.0065371872 4.2368537e-07 1.8925827e-06 3.6947129e-06 -4.3162395e-06 -0.0065371872 0 1753800 -0.0065371936 -0.0065371936 4.1489827e-07 1.8632128e-06 3.6381993e-06 -4.2567172e-06 -0.0065371936 0 1753900 -0.0065372 -0.0065372 4.0634914e-07 1.834595e-06 3.5831277e-06 -4.1986753e-06 -0.0065372 0 1754000 -0.0065372063 -0.0065372063 3.9803102e-07 1.8067049e-06 3.5294513e-06 -4.1420631e-06 -0.0065372063 0 1754100 -0.0065372125 -0.0065372125 3.8993715e-07 1.779519e-06 3.4771245e-06 -4.0868321e-06 -0.0065372125 0 1754200 -0.0065372186 -0.0065372186 3.8206093e-07 1.7530145e-06 3.426104e-06 -4.0329357e-06 -0.0065372186 0 1754300 -0.0065372247 -0.0065372247 3.7439597e-07 1.7271698e-06 3.3763476e-06 -3.9803294e-06 -0.0065372247 0 1754400 -0.0065372308 -0.0065372308 3.6693607e-07 1.7019637e-06 3.327815e-06 -3.9289705e-06 -0.0065372308 0 1754500 -0.0065372367 -0.0065372367 3.5967517e-07 1.677376e-06 3.2804673e-06 -3.8788178e-06 -0.0065372367 0 1754600 -0.0065372427 -0.0065372427 3.5260739e-07 1.6533872e-06 3.2342669e-06 -3.829832e-06 -0.0065372427 0 1754700 -0.0065372485 -0.0065372485 3.4572705e-07 1.6299786e-06 3.1891779e-06 -3.7819753e-06 -0.0065372485 0 1754800 -0.0065372543 -0.0065372543 3.390286e-07 1.6071319e-06 3.1451653e-06 -3.7352114e-06 -0.0065372543 0 1754852 -0.0065372573 -0.0065372573 3.356155e-07 1.5954679e-06 3.1226931e-06 -3.7113145e-06 -0.0065372573 0 Loop time of 43.9641 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653537353262 -0.00653725724596 -0.00653725730337 Force two-norm initial, final = 7.53405e-05 7.57703e-06 Force max component initial, final = 6.93807e-05 1.81567e-06 Final line search alpha, max atom move = 1 1.81567e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9908 | 0.9908 | 0.9908 | 0.0 | 2.25 Output | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 0.01 Modify | 0.071868 | 0.071868 | 0.071868 | 0.0 | 0.16 Other | | 3.142 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754852 -0.0065328803 -0.0065328803 0.0062301802 -0.0023749026 9.0301692e-06 0.021056413 -0.0065328803 0 1754900 -0.006532911 -0.006532911 1.0120895e-05 -0.00022920724 -6.9788952e-05 0.00032935888 -0.006532911 0 1755000 -0.0065329354 -0.0065329354 2.3125075e-06 1.0243812e-05 1.6184754e-05 -1.9491044e-05 -0.0065329354 0 1755100 -0.0065329587 -0.0065329587 2.2779288e-06 1.0199742e-05 1.5530226e-05 -1.8896182e-05 -0.0065329587 0 1755200 -0.0065329811 -0.0065329811 2.2421214e-06 9.8861093e-06 1.5045034e-05 -1.820478e-05 -0.0065329811 0 1755300 -0.0065330026 -0.0065330026 2.2046633e-06 9.5840337e-06 1.4579723e-05 -1.7549767e-05 -0.0065330026 0 1755400 -0.0065330232 -0.0065330232 2.1658554e-06 9.2935997e-06 1.4132859e-05 -1.6928893e-05 -0.0065330232 0 1755500 -0.006533043 -0.006533043 2.1259671e-06 9.0143069e-06 1.3703608e-05 -1.6340014e-05 -0.006533043 0 1755600 -0.0065330621 -0.0065330621 2.0852388e-06 8.745677e-06 1.3291176e-05 -1.5781137e-05 -0.0065330621 0 1755700 -0.0065330805 -0.0065330805 2.0438852e-06 8.4872541e-06 1.2894812e-05 -1.525041e-05 -0.0065330805 0 1755800 -0.0065330983 -0.0065330983 2.002097e-06 8.2386037e-06 1.25138e-05 -1.4746113e-05 -0.0065330983 0 1755900 -0.0065331154 -0.0065331154 1.9600436e-06 7.9993114e-06 1.2147461e-05 -1.4266642e-05 -0.0065331154 0 1756000 -0.006533132 -0.006533132 1.9178751e-06 7.7689818e-06 1.179515e-05 -1.3810506e-05 -0.006533132 0 1756100 -0.0065331481 -0.0065331481 1.8757243e-06 7.5472379e-06 1.1456253e-05 -1.3376318e-05 -0.0065331481 0 1756200 -0.0065331636 -0.0065331636 1.8337079e-06 7.3337199e-06 1.1130186e-05 -1.2962782e-05 -0.0065331636 0 1756300 -0.0065331787 -0.0065331787 1.7919287e-06 7.1280843e-06 1.0816393e-05 -1.2568691e-05 -0.0065331787 0 1756400 -0.0065331933 -0.0065331933 1.7504763e-06 6.9300034e-06 1.0514346e-05 -1.2192921e-05 -0.0065331933 0 1756500 -0.0065332075 -0.0065332075 1.709429e-06 6.7391642e-06 1.0223541e-05 -1.1834418e-05 -0.0065332075 0 1756600 -0.0065332212 -0.0065332212 1.6688544e-06 6.5552677e-06 9.9434987e-06 -1.1492203e-05 -0.0065332212 0 1756700 -0.0065332347 -0.0065332347 1.628811e-06 6.3780285e-06 9.6737622e-06 -1.1165358e-05 -0.0065332347 0 1756800 -0.0065332477 -0.0065332477 1.5893486e-06 6.2071739e-06 9.4138963e-06 -1.0853024e-05 -0.0065332477 0 1756900 -0.0065332604 -0.0065332604 1.5505095e-06 6.0424433e-06 9.163486e-06 -1.0554401e-05 -0.0065332604 0 1757000 -0.0065332728 -0.0065332728 1.5123291e-06 5.8835877e-06 8.9221358e-06 -1.0268736e-05 -0.0065332728 0 1757100 -0.0065332849 -0.0065332849 1.4748367e-06 5.7303691e-06 8.6894686e-06 -9.9953274e-06 -0.0065332849 0 1757200 -0.0065332968 -0.0065332968 1.4380562e-06 5.5825599e-06 8.4651244e-06 -9.7335156e-06 -0.0065332968 0 1757300 -0.0065333083 -0.0065333083 1.4020066e-06 5.4399426e-06 8.2487601e-06 -9.482683e-06 -0.0065333083 0 1757400 -0.0065333196 -0.0065333196 1.3667023e-06 5.3023093e-06 8.0400479e-06 -9.2422503e-06 -0.0065333196 0 1757500 -0.0065333306 -0.0065333306 1.332154e-06 5.1694608e-06 7.8386751e-06 -9.0116738e-06 -0.0065333306 0 1757600 -0.0065333414 -0.0065333414 1.298369e-06 5.0412071e-06 7.6443431e-06 -8.7904432e-06 -0.0065333414 0 1757700 -0.006533352 -0.006533352 1.2653513e-06 4.9173659e-06 7.4567668e-06 -8.5780787e-06 -0.006533352 0 1757800 -0.0065333624 -0.0065333624 1.2331024e-06 4.797763e-06 7.2756737e-06 -8.3741297e-06 -0.0065333624 0 1757900 -0.0065333725 -0.0065333725 1.2016211e-06 4.6822318e-06 7.1008037e-06 -8.1781723e-06 -0.0065333725 0 1758000 -0.0065333825 -0.0065333825 1.1709043e-06 4.5706127e-06 6.931908e-06 -7.9898077e-06 -0.0065333825 0 1758100 -0.0065333923 -0.0065333923 1.1409471e-06 4.4627528e-06 6.768749e-06 -7.8086606e-06 -0.0065333923 0 1758200 -0.0065334019 -0.0065334019 1.1117427e-06 4.3585061e-06 6.6110993e-06 -7.6343772e-06 -0.0065334019 0 1758300 -0.0065334113 -0.0065334113 1.0832832e-06 4.2577323e-06 6.4587418e-06 -7.4666244e-06 -0.0065334113 0 1758400 -0.0065334206 -0.0065334206 1.0555593e-06 4.1602975e-06 6.3114686e-06 -7.3050883e-06 -0.0065334206 0 1758500 -0.0065334297 -0.0065334297 1.0285606e-06 4.0660732e-06 6.169081e-06 -7.1494724e-06 -0.0065334297 0 1758600 -0.0065334387 -0.0065334387 1.002276e-06 3.9749363e-06 6.0313888e-06 -6.9994972e-06 -0.0065334387 0 1758700 -0.0065334475 -0.0065334475 9.7669341e-07 3.8867689e-06 5.8982101e-06 -6.8548987e-06 -0.0065334475 0 1758800 -0.0065334562 -0.0065334562 9.5180033e-07 3.8014581e-06 5.7693706e-06 -6.7154277e-06 -0.0065334562 0 1758881 -0.006533463 -0.006533463 9.3237349e-07 3.7351933e-06 5.669311e-06 -6.6073838e-06 -0.006533463 0 Loop time of 17.8036 on 1 procs for 4029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653288031714 -0.00653346302556 -0.00653346302556 Force two-norm initial, final = 5.83854e-05 9.22469e-06 Force max component initial, final = 5.57472e-05 2.04143e-06 Final line search alpha, max atom move = 0.5 1.02072e-06 Iterations, force evaluations = 4029 4030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52165 | 0.52165 | 0.52165 | 0.0 | 2.93 Output | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Modify | 0.02472 | 0.02472 | 0.02472 | 0.0 | 0.14 Other | | 1.319 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758881 -0.0065297586 -0.0065297586 0.0053221333 -0.0022114101 2.1460907e-05 0.018156349 -0.0065297586 0 1758900 -0.0065297772 -0.0065297772 0.00035620337 -0.0014477617 -0.00069297621 0.003209348 -0.0065297772 0 1759000 -0.0065298053 -0.0065298053 2.5517886e-06 1.1408199e-05 1.7263906e-05 -2.1016739e-05 -0.0065298053 0 1759094 -0.0065298299 -0.0065298299 2.5102717e-06 1.2637487e-05 1.6241264e-05 -2.1347936e-05 -0.0065298299 0 Loop time of 0.945379 on 1 procs for 213 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065297585899 -0.00652982985059 -0.00652982985059 Force two-norm initial, final = 5.13519e-05 1.60796e-05 Force max component initial, final = 4.80895e-05 5.0011e-06 Final line search alpha, max atom move = 0.5 2.50055e-06 Iterations, force evaluations = 213 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8518 | 0.8518 | 0.8518 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038557 | 0.0038557 | 0.0038557 | 0.0 | 0.41 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Other | | 0.08943 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759094 -0.0065263762 -0.0065263762 0.0049531378 -0.0017520486 0.00011000108 0.016501461 -0.0065263762 0 1759100 -0.0065263871 -0.0065263871 0.0020987892 -0.0021428337 -0.00082308144 0.0092622828 -0.0065263871 0 1759200 -0.006526447 -0.006526447 2.7420692e-06 1.9678214e-05 2.6697332e-05 -3.8149338e-05 -0.006526447 0 1759300 -0.0065265 -0.0065265 2.7597242e-06 2.2048072e-05 2.5194278e-05 -3.8963178e-05 -0.0065265 0 1759400 -0.0065265502 -0.0065265502 2.7809085e-06 2.1283119e-05 2.4304536e-05 -3.724493e-05 -0.0065265502 0 1759500 -0.0065265979 -0.0065265979 2.791793e-06 2.0546457e-05 2.3458696e-05 -3.5629775e-05 -0.0065265979 0 1759600 -0.0065266432 -0.0065266432 2.7936054e-06 1.9841904e-05 2.265017e-05 -3.4111258e-05 -0.0065266432 0 1759700 -0.0065266862 -0.0065266862 2.7874539e-06 1.9167858e-05 2.1877032e-05 -3.2682528e-05 -0.0065266862 0 1759800 -0.0065267273 -0.0065267273 2.7743337e-06 1.8522794e-05 2.1137486e-05 -3.1337279e-05 -0.0065267273 0 1759900 -0.0065267664 -0.0065267664 2.7551378e-06 1.7905276e-05 2.0429838e-05 -3.0069701e-05 -0.0065267664 0 1760000 -0.0065268038 -0.0065268038 2.7306673e-06 1.731395e-05 1.9752496e-05 -2.8874444e-05 -0.0065268038 0 1760100 -0.0065268396 -0.0065268396 2.7016406e-06 1.6747536e-05 1.9103954e-05 -2.7746569e-05 -0.0065268396 0 1760200 -0.0065268738 -0.0065268738 2.6687011e-06 1.6204826e-05 1.8482797e-05 -2.668152e-05 -0.0065268738 0 1760300 -0.0065269065 -0.0065269065 2.6324248e-06 1.568468e-05 1.7887686e-05 -2.5675092e-05 -0.0065269065 0 1760400 -0.006526938 -0.006526938 2.593327e-06 1.5186017e-05 1.7317358e-05 -2.4723394e-05 -0.006526938 0 1760500 -0.0065269682 -0.0065269682 2.5518682e-06 1.4707817e-05 1.677062e-05 -2.3822832e-05 -0.0065269682 0 1760600 -0.0065269972 -0.0065269972 2.5084594e-06 1.4249115e-05 1.6246342e-05 -2.2970079e-05 -0.0065269972 0 1760700 -0.0065270251 -0.0065270251 2.463467e-06 1.3808996e-05 1.5743459e-05 -2.2162054e-05 -0.0065270251 0 1760800 -0.0065270521 -0.0065270521 2.4172173e-06 1.3386594e-05 1.526096e-05 -2.1395902e-05 -0.0065270521 0 1760900 -0.006527078 -0.006527078 2.3700003e-06 1.2981088e-05 1.4797891e-05 -2.0668978e-05 -0.006527078 0 1761000 -0.0065271031 -0.0065271031 2.3220736e-06 1.2591701e-05 1.4353346e-05 -1.9978826e-05 -0.0065271031 0 1761100 -0.0065271273 -0.0065271273 2.273665e-06 1.2217694e-05 1.3926467e-05 -1.9323166e-05 -0.0065271273 0 1761200 -0.0065271507 -0.0065271507 2.2249762e-06 1.1858368e-05 1.3516443e-05 -1.8699882e-05 -0.0065271507 0 1761300 -0.0065271734 -0.0065271734 2.176185e-06 1.1513058e-05 1.3122503e-05 -1.8107006e-05 -0.0065271734 0 1761400 -0.0065271954 -0.0065271954 2.1274475e-06 1.1181135e-05 1.2743915e-05 -1.7542707e-05 -0.0065271954 0 1761500 -0.0065272167 -0.0065272167 2.0789008e-06 1.0861998e-05 1.2379987e-05 -1.7005283e-05 -0.0065272167 0 1761600 -0.0065272374 -0.0065272374 2.0306644e-06 1.055508e-05 1.203006e-05 -1.6493147e-05 -0.0065272374 0 1761700 -0.0065272575 -0.0065272575 1.9828426e-06 1.0259839e-05 1.1693509e-05 -1.6004821e-05 -0.0065272575 0 1761800 -0.0065272771 -0.0065272771 1.9355252e-06 9.9757624e-06 1.136974e-05 -1.5538927e-05 -0.0065272771 0 1761900 -0.0065272961 -0.0065272961 1.8887899e-06 9.7023606e-06 1.1058189e-05 -1.509418e-05 -0.0065272961 0 1762000 -0.0065273146 -0.0065273146 1.8427028e-06 9.4391688e-06 1.0758319e-05 -1.466938e-05 -0.0065273146 0 1762100 -0.0065273327 -0.0065273327 1.7973202e-06 9.185745e-06 1.0469621e-05 -1.4263405e-05 -0.0065273327 0 1762200 -0.0065273503 -0.0065273503 1.7526892e-06 8.941668e-06 1.0191609e-05 -1.387521e-05 -0.0065273503 0 1762300 -0.0065273675 -0.0065273675 1.7088489e-06 8.7065373e-06 9.9238225e-06 -1.3503813e-05 -0.0065273675 0 1762400 -0.0065273843 -0.0065273843 1.6658311e-06 8.4799711e-06 9.6658216e-06 -1.3148299e-05 -0.0065273843 0 1762500 -0.0065274007 -0.0065274007 1.6236615e-06 8.261606e-06 9.4171883e-06 -1.280781e-05 -0.0065274007 0 1762600 -0.0065274167 -0.0065274167 1.5823597e-06 8.0510957e-06 9.1775246e-06 -1.2481541e-05 -0.0065274167 0 1762700 -0.0065274324 -0.0065274324 1.5419405e-06 7.8481102e-06 8.9464512e-06 -1.216874e-05 -0.0065274324 0 1762800 -0.0065274478 -0.0065274478 1.5024141e-06 7.6523348e-06 8.7236068e-06 -1.1868699e-05 -0.0065274478 0 1762900 -0.0065274628 -0.0065274628 1.4637866e-06 7.4634697e-06 8.5086473e-06 -1.1580757e-05 -0.0065274628 0 1763000 -0.0065274775 -0.0065274775 1.426061e-06 7.2812287e-06 8.3012443e-06 -1.130429e-05 -0.0065274775 0 1763100 -0.006527492 -0.006527492 1.3892367e-06 7.105339e-06 8.1010848e-06 -1.1038714e-05 -0.006527492 0 1763200 -0.0065275061 -0.0065275061 1.3533107e-06 6.9355402e-06 7.9078706e-06 -1.0783479e-05 -0.0065275061 0 1763300 -0.00652752 -0.00652752 1.3182775e-06 6.7715839e-06 7.7213168e-06 -1.0538068e-05 -0.00652752 0 1763400 -0.0065275337 -0.0065275337 1.2841297e-06 6.6132328e-06 7.5411518e-06 -1.0301996e-05 -0.0065275337 0 1763500 -0.0065275471 -0.0065275471 1.2508579e-06 6.4602606e-06 7.3671163e-06 -1.0074803e-05 -0.0065275471 0 1763600 -0.0065275603 -0.0065275603 1.2184513e-06 6.3124509e-06 7.1989629e-06 -9.8560597e-06 -0.0065275603 0 1763700 -0.0065275732 -0.0065275732 1.1868978e-06 6.1695972e-06 7.0364552e-06 -9.6453589e-06 -0.0065275732 0 1763800 -0.006527586 -0.006527586 1.1561841e-06 6.0315022e-06 6.8793675e-06 -9.4423175e-06 -0.006527586 0 1763900 -0.0065275985 -0.0065275985 1.1262959e-06 5.8979773e-06 6.7274842e-06 -9.2465739e-06 -0.0065275985 0 1764000 -0.0065276108 -0.0065276108 1.0972183e-06 5.7688423e-06 6.5805993e-06 -9.0577869e-06 -0.0065276108 0 1764100 -0.0065276229 -0.0065276229 1.0689355e-06 5.6439248e-06 6.438516e-06 -8.8756343e-06 -0.0065276229 0 1764200 -0.0065276349 -0.0065276349 1.0414316e-06 5.5230602e-06 6.3010462e-06 -8.6998116e-06 -0.0065276349 0 1764300 -0.0065276466 -0.0065276466 1.0146899e-06 5.406091e-06 6.1680098e-06 -8.530031e-06 -0.0065276466 0 1764400 -0.0065276582 -0.0065276582 9.8869361e-07 5.2928663e-06 6.0392349e-06 -8.3660203e-06 -0.0065276582 0 1764500 -0.0065276697 -0.0065276697 9.6342566e-07 5.183242e-06 5.9145569e-06 -8.2075219e-06 -0.0065276697 0 1764600 -0.0065276809 -0.0065276809 9.3886886e-07 5.0770803e-06 5.7938184e-06 -8.0542922e-06 -0.0065276809 0 1764700 -0.006527692 -0.006527692 9.1500597e-07 4.974249e-06 5.6768689e-06 -7.9061e-06 -0.006527692 0 1764800 -0.006527703 -0.006527703 8.9181977e-07 4.8746219e-06 5.5635641e-06 -7.7627267e-06 -0.006527703 0 1764900 -0.0065277138 -0.0065277138 8.6929305e-07 4.7780778e-06 5.4537661e-06 -7.6239648e-06 -0.0065277138 0 1765000 -0.0065277245 -0.0065277245 8.4740875e-07 4.684501e-06 5.3473428e-06 -7.4896176e-06 -0.0065277245 0 1765100 -0.006527735 -0.006527735 8.2614993e-07 4.5937805e-06 5.2441678e-06 -7.3594984e-06 -0.006527735 0 1765200 -0.0065277454 -0.0065277454 8.0549983e-07 4.5058099e-06 5.1441198e-06 -7.2334302e-06 -0.0065277454 0 1765300 -0.0065277556 -0.0065277556 7.854419e-07 4.4204874e-06 5.0470829e-06 -7.1112446e-06 -0.0065277556 0 1765400 -0.0065277658 -0.0065277658 7.6595981e-07 4.3377154e-06 4.9529458e-06 -6.9927818e-06 -0.0065277658 0 1765500 -0.0065277758 -0.0065277758 7.4703754e-07 4.2574004e-06 4.8616021e-06 -6.8778898e-06 -0.0065277758 0 1765600 -0.0065277857 -0.0065277857 7.286593e-07 4.1794526e-06 4.7729495e-06 -6.7664242e-06 -0.0065277857 0 1765700 -0.0065277955 -0.0065277955 7.1080959e-07 4.1037862e-06 4.6868902e-06 -6.6582476e-06 -0.0065277955 0 1765800 -0.0065278051 -0.0065278051 6.9347326e-07 4.0303186e-06 4.6033303e-06 -6.5532291e-06 -0.0065278051 0 1765900 -0.0065278147 -0.0065278147 6.7663544e-07 3.9589708e-06 4.5221799e-06 -6.4512444e-06 -0.0065278147 0 1766000 -0.0065278241 -0.0065278241 6.6028157e-07 3.8896669e-06 4.4433525e-06 -6.3521747e-06 -0.0065278241 0 1766100 -0.0065278335 -0.0065278335 6.4439746e-07 3.8223342e-06 4.3667654e-06 -6.2559072e-06 -0.0065278335 0 1766200 -0.0065278427 -0.0065278427 6.2896924e-07 3.7569027e-06 4.2923391e-06 -6.1623341e-06 -0.0065278427 0 1766300 -0.0065278519 -0.0065278519 6.1398337e-07 3.6933056e-06 4.2199973e-06 -6.0713528e-06 -0.0065278519 0 1766400 -0.0065278609 -0.0065278609 5.9942662e-07 3.6314783e-06 4.1496669e-06 -5.9828654e-06 -0.0065278609 0 1766500 -0.0065278698 -0.0065278698 5.8528617e-07 3.5713593e-06 4.0812776e-06 -5.8967783e-06 -0.0065278698 0 1766600 -0.0065278787 -0.0065278787 5.7154947e-07 3.512889e-06 4.0147618e-06 -5.8130025e-06 -0.0065278787 0 1766700 -0.0065278875 -0.0065278875 5.5820432e-07 3.4560107e-06 3.9500549e-06 -5.7314526e-06 -0.0065278875 0 1766800 -0.0065278961 -0.0065278961 5.4523887e-07 3.4006694e-06 3.8870946e-06 -5.6520474e-06 -0.0065278961 0 1766900 -0.0065279047 -0.0065279047 5.326416e-07 3.3468128e-06 3.8258212e-06 -5.5747091e-06 -0.0065279047 0 1767000 -0.0065279132 -0.0065279132 5.2040128e-07 3.2943902e-06 3.7661771e-06 -5.4993634e-06 -0.0065279132 0 1767100 -0.0065279216 -0.0065279216 5.0850703e-07 3.2433531e-06 3.7081072e-06 -5.4259392e-06 -0.0065279216 0 1767200 -0.00652793 -0.00652793 4.9694827e-07 3.1936548e-06 3.6515585e-06 -5.3543685e-06 -0.00652793 0 1767300 -0.0065279382 -0.0065279382 4.8571472e-07 3.1452506e-06 3.59648e-06 -5.2845864e-06 -0.0065279382 0 1767400 -0.0065279464 -0.0065279464 4.7479645e-07 3.0980972e-06 3.5428226e-06 -5.2165305e-06 -0.0065279464 0 1767500 -0.0065279545 -0.0065279545 4.6418376e-07 3.0521531e-06 3.4905393e-06 -5.1501412e-06 -0.0065279545 0 1767600 -0.0065279626 -0.0065279626 4.5386727e-07 3.0073786e-06 3.4395847e-06 -5.0853615e-06 -0.0065279626 0 1767700 -0.0065279705 -0.0065279705 4.4383791e-07 2.9637352e-06 3.3899151e-06 -5.0221366e-06 -0.0065279705 0 1767800 -0.0065279784 -0.0065279784 4.3408684e-07 2.921186e-06 3.3414887e-06 -4.9604141e-06 -0.0065279784 0 1767900 -0.0065279862 -0.0065279862 4.2460551e-07 2.8796954e-06 3.294265e-06 -4.9001439e-06 -0.0065279862 0 1768000 -0.006527994 -0.006527994 4.1538565e-07 2.8392293e-06 3.2482053e-06 -4.8412776e-06 -0.006527994 0 1768100 -0.0065280016 -0.0065280016 4.0641922e-07 2.7997547e-06 3.203272e-06 -4.7837691e-06 -0.0065280016 0 1768200 -0.0065280093 -0.0065280093 3.9769846e-07 2.7612401e-06 3.1594293e-06 -4.727574e-06 -0.0065280093 0 1768300 -0.0065280168 -0.0065280168 3.8921583e-07 2.7236548e-06 3.1166425e-06 -4.6726498e-06 -0.0065280168 0 1768400 -0.0065280243 -0.0065280243 3.8096403e-07 2.6869694e-06 3.0748782e-06 -4.6189556e-06 -0.0065280243 0 1768500 -0.0065280317 -0.0065280317 3.7293599e-07 2.6511558e-06 3.0341042e-06 -4.5664521e-06 -0.0065280317 0 1768600 -0.0065280391 -0.0065280391 3.6512487e-07 2.6161866e-06 2.9942897e-06 -4.5151016e-06 -0.0065280391 0 1768700 -0.0065280464 -0.0065280464 3.5752406e-07 2.5820355e-06 2.9554047e-06 -4.464868e-06 -0.0065280464 0 1768800 -0.0065280536 -0.0065280536 3.5012713e-07 2.5486774e-06 2.9174205e-06 -4.4157164e-06 -0.0065280536 0 1768900 -0.0065280608 -0.0065280608 3.4292788e-07 2.5160876e-06 2.8803094e-06 -4.3676134e-06 -0.0065280608 0 1769000 -0.0065280679 -0.0065280679 3.3592029e-07 2.4842428e-06 2.8440447e-06 -4.3205267e-06 -0.0065280679 0 1769094 -0.0065280745 -0.0065280745 3.2950272e-07 2.4549677e-06 2.8107047e-06 -4.2771642e-06 -0.0065280745 0 Loop time of 43.9607 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065263762487 -0.00652807445947 -0.00652807452985 Force two-norm initial, final = 5.02134e-05 8.38861e-06 Force max component initial, final = 4.37204e-05 1.88937e-06 Final line search alpha, max atom move = 1 1.88937e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.606 | 39.606 | 39.606 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98229 | 0.98229 | 0.98229 | 0.0 | 2.23 Output | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 0.01 Modify | 0.067867 | 0.067867 | 0.067867 | 0.0 | 0.15 Other | | 3.301 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769094 -0.0065259623 -0.0065259623 0.0031220135 -0.0014182736 7.7676497e-05 0.010706638 -0.0065259623 0 1769100 -0.0065259663 -0.0065259663 0.0013244101 -0.0015643461 -0.00050972854 0.006047305 -0.0065259663 0 1769200 -0.0065259814 -0.0065259814 1.9211258e-06 6.0811513e-06 9.4174177e-06 -9.7351917e-06 -0.0065259814 0 1769300 -0.0065259944 -0.0065259944 1.8619267e-06 8.2081784e-06 8.5928291e-06 -1.1215227e-05 -0.0065259944 0 1769400 -0.0065260071 -0.0065260071 1.8129158e-06 7.9906084e-06 8.3572065e-06 -1.0909067e-05 -0.0065260071 0 1769500 -0.0065260195 -0.0065260195 1.7649227e-06 7.7768135e-06 8.133723e-06 -1.0615768e-05 -0.0065260195 0 1769600 -0.0065260316 -0.0065260316 1.7179619e-06 7.5707814e-06 7.9183847e-06 -1.033528e-05 -0.0065260316 0 1769700 -0.0065260435 -0.0065260435 1.6720462e-06 7.3722016e-06 7.7108437e-06 -1.0066907e-05 -0.0065260435 0 1769800 -0.0065260551 -0.0065260551 1.6271838e-06 7.1807671e-06 7.5107781e-06 -9.8099936e-06 -0.0065260551 0 1769900 -0.0065260665 -0.0065260665 1.583379e-06 6.9961848e-06 7.3178803e-06 -9.5639281e-06 -0.0065260665 0 1770000 -0.0065260776 -0.0065260776 1.540632e-06 6.8181746e-06 7.1318569e-06 -9.3281355e-06 -0.0065260776 0 1770100 -0.0065260886 -0.0065260886 1.4989401e-06 6.6464692e-06 6.9524276e-06 -9.1020764e-06 -0.0065260886 0 1770200 -0.0065260993 -0.0065260993 1.4582976e-06 6.4808129e-06 6.7793244e-06 -8.8852444e-06 -0.0065260993 0 1770300 -0.0065261098 -0.0065261098 1.4186965e-06 6.3209616e-06 6.6122916e-06 -8.6771638e-06 -0.0065261098 0 1770400 -0.0065261202 -0.0065261202 1.3801264e-06 6.1666819e-06 6.4510846e-06 -8.4773874e-06 -0.0065261202 0 1770500 -0.0065261303 -0.0065261303 1.3425751e-06 6.0177505e-06 6.2954697e-06 -8.2854948e-06 -0.0065261303 0 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-0.0065262237 1.01954e-06 4.7799429e-06 5.0022174e-06 -6.7235403e-06 -0.0065262237 0 1771600 -0.0065262324 -0.0065262324 9.9207416e-07 4.6776105e-06 4.895307e-06 -6.5966951e-06 -0.0065262324 0 1771700 -0.0065262409 -0.0065262409 9.6540834e-07 4.5785945e-06 4.7918617e-06 -6.4742312e-06 -0.0065262409 0 1771800 -0.0065262494 -0.0065262494 9.3952226e-07 4.4827685e-06 4.6917494e-06 -6.3559511e-06 -0.0065262494 0 1771900 -0.0065262577 -0.0065262577 9.1439577e-07 4.3900116e-06 4.5948436e-06 -6.2416679e-06 -0.0065262577 0 1772000 -0.0065262659 -0.0065262659 8.9000884e-07 4.3002079e-06 4.501023e-06 -6.1312045e-06 -0.0065262659 0 1772100 -0.0065262741 -0.0065262741 8.6634162e-07 4.2132464e-06 4.4101716e-06 -6.0243931e-06 -0.0065262741 0 1772200 -0.0065262821 -0.0065262821 8.4337452e-07 4.1290204e-06 4.3221779e-06 -5.9210748e-06 -0.0065262821 0 1772300 -0.0065262901 -0.0065262901 8.2108818e-07 4.0474279e-06 4.2369353e-06 -5.8210987e-06 -0.0065262901 0 1772400 -0.006526298 -0.006526298 7.9946351e-07 3.968371e-06 4.1543413e-06 -5.7243218e-06 -0.006526298 0 1772500 -0.0065263058 -0.0065263058 7.784818e-07 3.8917558e-06 4.0742979e-06 -5.6306082e-06 -0.0065263058 0 1772600 -0.0065263135 -0.0065263135 7.5812457e-07 3.8174922e-06 3.9967108e-06 -5.5398292e-06 -0.0065263135 0 1772700 -0.0065263211 -0.0065263211 7.3837379e-07 3.7454938e-06 3.9214897e-06 -5.4518622e-06 -0.0065263211 0 1772800 -0.0065263287 -0.0065263287 7.1921171e-07 3.6756778e-06 3.8485482e-06 -5.3665909e-06 -0.0065263287 0 1772900 -0.0065263362 -0.0065263362 7.0062102e-07 3.6079647e-06 3.777803e-06 -5.2839046e-06 -0.0065263362 0 1773000 -0.0065263436 -0.0065263436 6.8258474e-07 3.542278e-06 3.7091743e-06 -5.2036981e-06 -0.0065263436 0 1773100 -0.0065263509 -0.0065263509 6.6508631e-07 3.4785446e-06 3.6425857e-06 -5.1258713e-06 -0.0065263509 0 1773200 -0.0065263582 -0.0065263582 6.4810954e-07 3.4166941e-06 3.5779636e-06 -5.050329e-06 -0.0065263582 0 1773300 -0.0065263654 -0.0065263654 6.3163865e-07 3.3566589e-06 3.5152375e-06 -4.9769805e-06 -0.0065263654 0 1773400 -0.0065263726 -0.0065263726 6.1565825e-07 3.2983744e-06 3.4543396e-06 -4.9057392e-06 -0.0065263726 0 1773500 -0.0065263796 -0.0065263796 6.0015336e-07 3.2417781e-06 3.395205e-06 -4.836523e-06 -0.0065263796 0 1773600 -0.0065263867 -0.0065263867 5.8510938e-07 3.1868104e-06 3.3377711e-06 -4.7692534e-06 -0.0065263867 0 1773700 -0.0065263936 -0.0065263936 5.705121e-07 3.1334138e-06 3.281978e-06 -4.7038555e-06 -0.0065263936 0 1773800 -0.0065264005 -0.0065264005 5.563477e-07 3.081533e-06 3.2277679e-06 -4.6402579e-06 -0.0065264005 0 1773900 -0.0065264073 -0.0065264073 5.4260275e-07 3.0311152e-06 3.1750856e-06 -4.5783925e-06 -0.0065264073 0 1774000 -0.0065264141 -0.0065264141 5.2926421e-07 2.9821092e-06 3.1238778e-06 -4.5181944e-06 -0.0065264141 0 1774100 -0.0065264209 -0.0065264209 5.1631939e-07 2.9344663e-06 3.0740933e-06 -4.4596014e-06 -0.0065264209 0 1774200 -0.0065264275 -0.0065264275 5.0375598e-07 2.8881392e-06 3.025683e-06 -4.4025542e-06 -0.0065264275 0 1774300 -0.0065264342 -0.0065264342 4.9156203e-07 2.8430828e-06 2.9785996e-06 -4.3469963e-06 -0.0065264342 0 1774400 -0.0065264407 -0.0065264407 4.7972594e-07 2.7992535e-06 2.9327977e-06 -4.2928734e-06 -0.0065264407 0 1774500 -0.0065264472 -0.0065264472 4.6823649e-07 2.7566095e-06 2.8882336e-06 -4.2401337e-06 -0.0065264472 0 1774600 -0.0065264537 -0.0065264537 4.5708273e-07 2.7151106e-06 2.8448653e-06 -4.1887277e-06 -0.0065264537 0 1774700 -0.0065264601 -0.0065264601 4.4625412e-07 2.6747181e-06 2.8026524e-06 -4.1386081e-06 -0.0065264601 0 1774800 -0.0065264665 -0.0065264665 4.357404e-07 2.6353948e-06 2.7615559e-06 -4.0897295e-06 -0.0065264665 0 1774900 -0.0065264728 -0.0065264728 4.2553162e-07 2.5971048e-06 2.7215386e-06 -4.0420485e-06 -0.0065264728 0 1775000 -0.0065264791 -0.0065264791 4.1561818e-07 2.5598137e-06 2.6825644e-06 -3.9955236e-06 -0.0065264791 0 1775100 -0.0065264853 -0.0065264853 4.0599075e-07 2.5234883e-06 2.6445987e-06 -3.9501148e-06 -0.0065264853 0 1775200 -0.0065264915 -0.0065264915 3.966403e-07 2.4880968e-06 2.6076081e-06 -3.905784e-06 -0.0065264915 0 1775300 -0.0065264976 -0.0065264976 3.8755809e-07 2.4536084e-06 2.5715606e-06 -3.8624947e-06 -0.0065264976 0 1775400 -0.0065265037 -0.0065265037 3.7873566e-07 2.4199935e-06 2.5364254e-06 -3.8202119e-06 -0.0065265037 0 1775500 -0.0065265098 -0.0065265098 3.701648e-07 2.3872236e-06 2.5021726e-06 -3.7789018e-06 -0.0065265098 0 1775600 -0.0065265158 -0.0065265158 3.618376e-07 2.3552714e-06 2.4687736e-06 -3.7385322e-06 -0.0065265158 0 1775700 -0.0065265218 -0.0065265218 3.5374636e-07 2.3241104e-06 2.436201e-06 -3.6990723e-06 -0.0065265218 0 1775800 -0.0065265277 -0.0065265277 3.4588368e-07 2.2937152e-06 2.404428e-06 -3.6604922e-06 -0.0065265277 0 1775900 -0.0065265336 -0.0065265336 3.3824235e-07 2.2640613e-06 2.3734292e-06 -3.6227635e-06 -0.0065265336 0 1776000 -0.0065265394 -0.0065265394 3.3081542e-07 2.2351251e-06 2.3431799e-06 -3.5858587e-06 -0.0065265394 0 1776100 -0.0065265452 -0.0065265452 3.2359616e-07 2.2068839e-06 2.3136563e-06 -3.5497517e-06 -0.0065265452 0 1776200 -0.006526551 -0.006526551 3.1657808e-07 2.1793157e-06 2.2848356e-06 -3.514417e-06 -0.006526551 0 1776300 -0.0065265567 -0.0065265567 3.0975486e-07 2.1523993e-06 2.2566956e-06 -3.4798304e-06 -0.0065265567 0 1776400 -0.0065265624 -0.0065265624 3.0312042e-07 2.1261146e-06 2.2292153e-06 -3.4459686e-06 -0.0065265624 0 1776500 -0.0065265681 -0.0065265681 2.9666886e-07 2.1004417e-06 2.202374e-06 -3.4128091e-06 -0.0065265681 0 1776600 -0.0065265737 -0.0065265737 2.9039449e-07 2.0753619e-06 2.1761519e-06 -3.3803303e-06 -0.0065265737 0 1776700 -0.0065265793 -0.0065265793 2.842918e-07 2.0508568e-06 2.1505301e-06 -3.3485115e-06 -0.0065265793 0 1776800 -0.0065265849 -0.0065265849 2.7835546e-07 2.0269088e-06 2.1254902e-06 -3.3173326e-06 -0.0065265849 0 1776900 -0.0065265904 -0.0065265904 2.7258032e-07 2.003501e-06 2.1010145e-06 -3.2867745e-06 -0.0065265904 0 1777000 -0.0065265959 -0.0065265959 2.6696138e-07 1.980617e-06 2.0770857e-06 -3.2568185e-06 -0.0065265959 0 1777100 -0.0065266013 -0.0065266013 2.6149383e-07 1.958241e-06 2.0536875e-06 -3.227447e-06 -0.0065266013 0 1777200 -0.0065266067 -0.0065266067 2.5617301e-07 1.9363577e-06 2.030804e-06 -3.1986426e-06 -0.0065266067 0 1777300 -0.0065266121 -0.0065266121 2.509944e-07 1.9149524e-06 2.0084197e-06 -3.1703889e-06 -0.0065266121 0 1777400 -0.0065266175 -0.0065266175 2.4595367e-07 1.894011e-06 1.9865198e-06 -3.1426699e-06 -0.0065266175 0 1777500 -0.0065266228 -0.0065266228 2.4104655e-07 1.8735198e-06 1.9650901e-06 -3.1154702e-06 -0.0065266228 0 1777600 -0.0065266281 -0.0065266281 2.36269e-07 1.8534654e-06 1.9441167e-06 -3.0887751e-06 -0.0065266281 0 1777700 -0.0065266333 -0.0065266333 2.3161708e-07 1.8338351e-06 1.9235864e-06 -3.0625702e-06 -0.0065266333 0 1777800 -0.0065266385 -0.0065266385 2.2708696e-07 1.8146166e-06 1.9034861e-06 -3.0368418e-06 -0.0065266385 0 1777900 -0.0065266437 -0.0065266437 2.2267495e-07 1.795798e-06 1.8838035e-06 -3.0115767e-06 -0.0065266437 0 1778000 -0.0065266489 -0.0065266489 2.1837749e-07 1.7773678e-06 1.8645265e-06 -2.9867619e-06 -0.0065266489 0 1778100 -0.006526654 -0.006526654 2.1419112e-07 1.7593148e-06 1.8456436e-06 -2.962385e-06 -0.006526654 0 1778200 -0.0065266591 -0.0065266591 2.1011252e-07 1.7416283e-06 1.8271435e-06 -2.9384343e-06 -0.0065266591 0 1778300 -0.0065266642 -0.0065266642 2.0613845e-07 1.724298e-06 1.8090155e-06 -2.9148981e-06 -0.0065266642 0 1778400 -0.0065266692 -0.0065266692 2.0226578e-07 1.7073137e-06 1.7912489e-06 -2.8917653e-06 -0.0065266692 0 1778500 -0.0065266743 -0.0065266743 1.984915e-07 1.6906659e-06 1.7738338e-06 -2.8690252e-06 -0.0065266743 0 1778600 -0.0065266793 -0.0065266793 1.9481268e-07 1.6743451e-06 1.7567603e-06 -2.8466673e-06 -0.0065266793 0 1778700 -0.0065266842 -0.0065266842 1.912265e-07 1.6583422e-06 1.740019e-06 -2.8246817e-06 -0.0065266842 0 1778800 -0.0065266891 -0.0065266891 1.8773022e-07 1.6426486e-06 1.7236007e-06 -2.8030586e-06 -0.0065266891 0 1778900 -0.0065266941 -0.0065266941 1.8432121e-07 1.6272558e-06 1.7074966e-06 -2.7817887e-06 -0.0065266941 0 1779000 -0.0065266989 -0.0065266989 1.8099688e-07 1.6121554e-06 1.691698e-06 -2.7608629e-06 -0.0065266989 0 1779094 -0.0065267035 -0.0065267035 1.7794703e-07 1.5982208e-06 1.6771187e-06 -2.7414985e-06 -0.0065267035 0 Loop time of 44.0699 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652596234294 -0.00652670344527 -0.00652670349367 Force two-norm initial, final = 3.09368e-05 6.95716e-06 Force max component initial, final = 2.83785e-05 1.39841e-06 Final line search alpha, max atom move = 1 1.39841e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.903 | 39.903 | 39.903 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8032 | 0.8032 | 0.8032 | 0.0 | 1.82 Output | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.05 Modify | 0.092446 | 0.092446 | 0.092446 | 0.0 | 0.21 Other | | 3.247 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779094 -0.006525219 -0.006525219 0.002223553 -0.00062628477 0.00019443642 0.0071025074 -0.006525219 0 1779100 -0.0065252208 -0.0065252208 0.00094369969 -0.00086576287 -0.00028791067 0.0039847726 -0.0065252208 0 1779200 -0.0065252291 -0.0065252291 1.4032408e-06 4.1133367e-06 5.6803301e-06 -5.5839444e-06 -0.0065252291 0 1779300 -0.0065252365 -0.0065252365 1.3595061e-06 5.3557328e-06 5.3176617e-06 -6.5948762e-06 -0.0065252365 0 1779400 -0.0065252437 -0.0065252437 1.3223887e-06 5.2252049e-06 5.1838555e-06 -6.4418943e-06 -0.0065252437 0 1779500 -0.0065252509 -0.0065252509 1.2862653e-06 5.0968483e-06 5.0565578e-06 -6.29461e-06 -0.0065252509 0 1779600 -0.006525258 -0.006525258 1.2511184e-06 4.9728903e-06 4.9336326e-06 -6.1531675e-06 -0.006525258 0 1779700 -0.0065252649 -0.0065252649 1.2169313e-06 4.8531664e-06 4.8149049e-06 -6.0172773e-06 -0.0065252649 0 1779800 -0.0065252717 -0.0065252717 1.1836867e-06 4.7375133e-06 4.700213e-06 -5.8866663e-06 -0.0065252717 0 1779900 -0.0065252785 -0.0065252785 1.1513663e-06 4.6257744e-06 4.5894016e-06 -5.7610772e-06 -0.0065252785 0 1780000 -0.0065252851 -0.0065252851 1.1199516e-06 4.5177997e-06 4.4823221e-06 -5.640267e-06 -0.0065252851 0 1780100 -0.0065252917 -0.0065252917 1.0894235e-06 4.4134454e-06 4.378832e-06 -5.5240068e-06 -0.0065252917 0 1780200 -0.0065252982 -0.0065252982 1.0597627e-06 4.3125736e-06 4.2787945e-06 -5.41208e-06 -0.0065252982 0 1780300 -0.0065253045 -0.0065253045 1.0309494e-06 4.2150519e-06 4.1820787e-06 -5.3042825e-06 -0.0065253045 0 1780400 -0.0065253108 -0.0065253108 1.0029639e-06 4.1207537e-06 4.0885588e-06 -5.2004209e-06 -0.0065253108 0 1780500 -0.0065253171 -0.0065253171 9.757863e-07 4.0295574e-06 3.9981143e-06 -5.1003128e-06 -0.0065253171 0 1780600 -0.0065253232 -0.0065253232 9.4939681e-07 3.9413462e-06 3.9106297e-06 -5.0037855e-06 -0.0065253232 0 1780700 -0.0065253293 -0.0065253293 9.2377559e-07 3.8560083e-06 3.825994e-06 -4.9106755e-06 -0.0065253293 0 1780800 -0.0065253354 -0.0065253354 8.9890296e-07 3.7734363e-06 3.7441008e-06 -4.8208282e-06 -0.0065253354 0 1780900 -0.0065253413 -0.0065253413 8.7475935e-07 3.6935272e-06 3.664848e-06 -4.7340972e-06 -0.0065253413 0 1781000 -0.0065253472 -0.0065253472 8.5132541e-07 3.6161822e-06 3.5881376e-06 -4.6503435e-06 -0.0065253472 0 1781100 -0.0065253531 -0.0065253531 8.28582e-07 3.5413063e-06 3.5138755e-06 -4.5694358e-06 -0.0065253531 0 1781200 -0.0065253588 -0.0065253588 8.0651023e-07 3.4688085e-06 3.4419715e-06 -4.4912493e-06 -0.0065253588 0 1781300 -0.0065253646 -0.0065253646 7.8509151e-07 3.3986013e-06 3.3723388e-06 -4.4156656e-06 -0.0065253646 0 1781400 -0.0065253702 -0.0065253702 7.6430755e-07 3.3306008e-06 3.3048943e-06 -4.3425724e-06 -0.0065253702 0 1781500 -0.0065253759 -0.0065253759 7.4414035e-07 3.2647263e-06 3.239558e-06 -4.2718633e-06 -0.0065253759 0 1781600 -0.0065253814 -0.0065253814 7.2457229e-07 3.2009005e-06 3.1762532e-06 -4.2034369e-06 -0.0065253814 0 1781700 -0.0065253869 -0.0065253869 7.0558605e-07 3.1390491e-06 3.1149062e-06 -4.1371971e-06 -0.0065253869 0 1781800 -0.0065253924 -0.0065253924 6.8716472e-07 3.0791004e-06 3.0554462e-06 -4.0730524e-06 -0.0065253924 0 1781900 -0.0065253978 -0.0065253978 6.6929171e-07 3.0209861e-06 2.9978051e-06 -4.010916e-06 -0.0065253978 0 1782000 -0.0065254032 -0.0065254032 6.5195084e-07 2.9646401e-06 2.9419176e-06 -3.9507052e-06 -0.0065254032 0 1782100 -0.0065254086 -0.0065254086 6.3512628e-07 2.9099991e-06 2.887721e-06 -3.8923412e-06 -0.0065254086 0 1782200 -0.0065254139 -0.0065254139 6.1880259e-07 2.8570022e-06 2.8351548e-06 -3.8357493e-06 -0.0065254139 0 1782300 -0.0065254191 -0.0065254191 6.0296471e-07 2.8055911e-06 2.7841611e-06 -3.7808581e-06 -0.0065254191 0 1782400 -0.0065254243 -0.0065254243 5.8759795e-07 2.7557093e-06 2.7346842e-06 -3.7275996e-06 -0.0065254243 0 1782500 -0.0065254295 -0.0065254295 5.7268803e-07 2.707303e-06 2.6866704e-06 -3.6759092e-06 -0.0065254295 0 1782600 -0.0065254347 -0.0065254347 5.5822099e-07 2.66032e-06 2.6400682e-06 -3.6257252e-06 -0.0065254347 0 1782700 -0.0065254398 -0.0065254398 5.441833e-07 2.6147105e-06 2.5948281e-06 -3.5769887e-06 -0.0065254398 0 1782800 -0.0065254448 -0.0065254448 5.3056176e-07 2.5704264e-06 2.5509025e-06 -3.5296436e-06 -0.0065254448 0 1782900 -0.0065254499 -0.0065254499 5.1734358e-07 2.5274216e-06 2.5082455e-06 -3.4836364e-06 -0.0065254499 0 1783000 -0.0065254549 -0.0065254549 5.0451626e-07 2.4856516e-06 2.4668131e-06 -3.4389159e-06 -0.0065254549 0 1783100 -0.0065254598 -0.0065254598 4.9206772e-07 2.4450735e-06 2.4265629e-06 -3.3954333e-06 -0.0065254598 0 1783200 -0.0065254647 -0.0065254647 4.799862e-07 2.4056465e-06 2.3874542e-06 -3.3531421e-06 -0.0065254647 0 1783300 -0.0065254696 -0.0065254696 4.6826028e-07 2.3673308e-06 2.3494477e-06 -3.3119976e-06 -0.0065254696 0 1783400 -0.0065254745 -0.0065254745 4.5687887e-07 2.3300884e-06 2.3125057e-06 -3.2719574e-06 -0.0065254745 0 1783500 -0.0065254793 -0.0065254793 4.4583124e-07 2.2938827e-06 2.2765918e-06 -3.2329807e-06 -0.0065254793 0 1783600 -0.0065254841 -0.0065254841 4.3510694e-07 2.2586784e-06 2.2416712e-06 -3.1950287e-06 -0.0065254841 0 1783700 -0.0065254889 -0.0065254889 4.2469587e-07 2.2244416e-06 2.2077101e-06 -3.158064e-06 -0.0065254889 0 1783800 -0.0065254937 -0.0065254937 4.1458822e-07 2.1911397e-06 2.1746762e-06 -3.1220512e-06 -0.0065254937 0 1783900 -0.0065254984 -0.0065254984 4.0477447e-07 2.1587411e-06 2.1425382e-06 -3.086956e-06 -0.0065254984 0 1784000 -0.0065255031 -0.0065255031 3.9524543e-07 2.1272158e-06 2.1112663e-06 -3.0527458e-06 -0.0065255031 0 1784100 -0.0065255077 -0.0065255077 3.8599213e-07 2.0965344e-06 2.0808315e-06 -3.0193895e-06 -0.0065255077 0 1784200 -0.0065255123 -0.0065255123 3.7700595e-07 2.0666689e-06 2.0512059e-06 -2.9868569e-06 -0.0065255123 0 1784300 -0.0065255169 -0.0065255169 3.682785e-07 2.0375923e-06 2.0223628e-06 -2.9551196e-06 -0.0065255169 0 1784400 -0.0065255215 -0.0065255215 3.5980166e-07 2.0092786e-06 1.9942762e-06 -2.9241499e-06 -0.0065255215 0 1784500 -0.0065255261 -0.0065255261 3.5156756e-07 1.9817026e-06 1.9669215e-06 -2.8939214e-06 -0.0065255261 0 1784600 -0.0065255306 -0.0065255306 3.435686e-07 1.9548403e-06 1.9402745e-06 -2.864409e-06 -0.0065255306 0 1784700 -0.0065255351 -0.0065255351 3.357974e-07 1.9286683e-06 1.9143122e-06 -2.8355883e-06 -0.0065255351 0 1784800 -0.0065255396 -0.0065255396 3.2824682e-07 1.9031642e-06 1.8890124e-06 -2.8074361e-06 -0.0065255396 0 1784900 -0.006525544 -0.006525544 3.2090997e-07 1.8783064e-06 1.8643536e-06 -2.7799301e-06 -0.006525544 0 1785000 -0.0065255484 -0.0065255484 3.1378014e-07 1.854074e-06 1.8403152e-06 -2.7530487e-06 -0.0065255484 0 1785100 -0.0065255528 -0.0065255528 3.0685088e-07 1.830447e-06 1.8168772e-06 -2.7267715e-06 -0.0065255528 0 1785200 -0.0065255572 -0.0065255572 3.001159e-07 1.8074059e-06 1.7940204e-06 -2.7010787e-06 -0.0065255572 0 1785300 -0.0065255616 -0.0065255616 2.9356916e-07 1.7849323e-06 1.7717264e-06 -2.6759512e-06 -0.0065255616 0 1785400 -0.0065255659 -0.0065255659 2.8720479e-07 1.7630079e-06 1.7499773e-06 -2.6513708e-06 -0.0065255659 0 1785500 -0.0065255702 -0.0065255702 2.8101712e-07 1.7416156e-06 1.7287558e-06 -2.62732e-06 -0.0065255702 0 1785600 -0.0065255745 -0.0065255745 2.7500063e-07 1.7207385e-06 1.7080454e-06 -2.603782e-06 -0.0065255745 0 1785700 -0.0065255787 -0.0065255787 2.6915005e-07 1.7003605e-06 1.6878301e-06 -2.5807405e-06 -0.0065255787 0 1785800 -0.006525583 -0.006525583 2.634602e-07 1.6804661e-06 1.6680944e-06 -2.5581799e-06 -0.006525583 0 1785900 -0.0065255872 -0.0065255872 2.5792614e-07 1.6610402e-06 1.6488235e-06 -2.5360853e-06 -0.0065255872 0 1786000 -0.0065255914 -0.0065255914 2.5254303e-07 1.6420684e-06 1.6300029e-06 -2.5144422e-06 -0.0065255914 0 1786100 -0.0065255956 -0.0065255956 2.4730624e-07 1.6235366e-06 1.6116188e-06 -2.4932367e-06 -0.0065255956 0 1786200 -0.0065255997 -0.0065255997 2.4221124e-07 1.6054313e-06 1.5936578e-06 -2.4724555e-06 -0.0065255997 0 1786300 -0.0065256039 -0.0065256039 2.3725371e-07 1.5877397e-06 1.5761071e-06 -2.4520856e-06 -0.0065256039 0 1786400 -0.006525608 -0.006525608 2.3242939e-07 1.570449e-06 1.5589541e-06 -2.4321148e-06 -0.006525608 0 1786500 -0.0065256121 -0.0065256121 2.2773424e-07 1.5535471e-06 1.5421868e-06 -2.4125311e-06 -0.0065256121 0 1786600 -0.0065256161 -0.0065256161 2.2316431e-07 1.5370224e-06 1.5257936e-06 -2.393323e-06 -0.0065256161 0 1786700 -0.0065256202 -0.0065256202 2.1871577e-07 1.5208635e-06 1.5097632e-06 -2.3744794e-06 -0.0065256202 0 1786800 -0.0065256242 -0.0065256242 2.1438495e-07 1.5050595e-06 1.4940849e-06 -2.3559896e-06 -0.0065256242 0 1786900 -0.0065256282 -0.0065256282 2.1016825e-07 1.4895999e-06 1.4787482e-06 -2.3378433e-06 -0.0065256282 0 1787000 -0.0065256322 -0.0065256322 2.0606224e-07 1.4744744e-06 1.463743e-06 -2.3200307e-06 -0.0065256322 0 1787100 -0.0065256362 -0.0065256362 2.0206357e-07 1.4596733e-06 1.4490595e-06 -2.3025421e-06 -0.0065256362 0 1787200 -0.0065256402 -0.0065256402 1.9816901e-07 1.4451871e-06 1.4346884e-06 -2.2853684e-06 -0.0065256402 0 1787300 -0.0065256441 -0.0065256441 1.9437543e-07 1.4310065e-06 1.4206204e-06 -2.2685006e-06 -0.0065256441 0 1787400 -0.006525648 -0.006525648 1.906798e-07 1.4171227e-06 1.4068468e-06 -2.2519301e-06 -0.006525648 0 1787500 -0.0065256519 -0.0065256519 1.8707921e-07 1.4035271e-06 1.3933592e-06 -2.2356487e-06 -0.0065256519 0 1787600 -0.0065256558 -0.0065256558 1.8357079e-07 1.3902114e-06 1.3801492e-06 -2.2196483e-06 -0.0065256558 0 1787700 -0.0065256597 -0.0065256597 1.8015183e-07 1.3771677e-06 1.367209e-06 -2.2039212e-06 -0.0065256597 0 1787800 -0.0065256635 -0.0065256635 1.7681967e-07 1.3643882e-06 1.3545309e-06 -2.1884601e-06 -0.0065256635 0 1787900 -0.0065256674 -0.0065256674 1.7357172e-07 1.3518654e-06 1.3421074e-06 -2.1732576e-06 -0.0065256674 0 1788000 -0.0065256712 -0.0065256712 1.7040554e-07 1.339592e-06 1.3299313e-06 -2.1583068e-06 -0.0065256712 0 1788100 -0.006525675 -0.006525675 1.6731869e-07 1.3275612e-06 1.3179959e-06 -2.143601e-06 -0.006525675 0 1788200 -0.0065256788 -0.0065256788 1.6430885e-07 1.315766e-06 1.3062942e-06 -2.1291336e-06 -0.0065256788 0 1788300 -0.0065256825 -0.0065256825 1.6137377e-07 1.3042e-06 1.2948199e-06 -2.1148985e-06 -0.0065256825 0 1788400 -0.0065256863 -0.0065256863 1.5851129e-07 1.2928569e-06 1.2835666e-06 -2.1008896e-06 -0.0065256863 0 1788500 -0.00652569 -0.00652569 1.5571927e-07 1.2817304e-06 1.2725283e-06 -2.0871009e-06 -0.00652569 0 1788600 -0.0065256937 -0.0065256937 1.5299568e-07 1.2708148e-06 1.2616991e-06 -2.0735269e-06 -0.0065256937 0 1788700 -0.0065256974 -0.0065256974 1.5033854e-07 1.2601042e-06 1.2510734e-06 -2.060162e-06 -0.0065256974 0 1788800 -0.0065257011 -0.0065257011 1.4774595e-07 1.2495932e-06 1.2406455e-06 -2.0470009e-06 -0.0065257011 0 1788900 -0.0065257048 -0.0065257048 1.4521604e-07 1.2392763e-06 1.2304103e-06 -2.0340385e-06 -0.0065257048 0 1789000 -0.0065257084 -0.0065257084 1.4274702e-07 1.2291483e-06 1.2203625e-06 -2.0212698e-06 -0.0065257084 0 1789094 -0.0065257118 -0.0065257118 1.4048011e-07 1.2197959e-06 1.211084e-06 -2.0094395e-06 -0.0065257118 0 Loop time of 43.8792 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652521897293 -0.0065257118055 -0.00652571184177 Force two-norm initial, final = 2.08467e-05 6.02287e-06 Force max component initial, final = 1.88301e-05 1.16706e-06 Final line search alpha, max atom move = 1 1.16706e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.164 | 39.164 | 39.164 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0476 | 1.0476 | 1.0476 | 0.0 | 2.39 Output | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.09 Modify | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.12 Other | | 3.576 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789094 -0.0065250201 -0.0065250201 0.0010483665 -0.00047937533 4.6658113e-05 0.0035778167 -0.0065250201 0 1789100 -0.0065250208 -0.0065250208 0.00044547038 -0.00052829567 -0.00015845126 0.0020231581 -0.0065250208 0 1789200 -0.0065250254 -0.0065250254 8.1353108e-07 2.3231642e-06 3.2379012e-06 -3.1204721e-06 -0.0065250254 0 1789300 -0.0065250299 -0.0065250299 7.8886382e-07 3.0687904e-06 2.9644532e-06 -3.6666522e-06 -0.0065250299 0 1789400 -0.0065250342 -0.0065250342 7.6759162e-07 3.0047774e-06 2.899906e-06 -3.6019085e-06 -0.0065250342 0 1789500 -0.0065250386 -0.0065250386 7.4694995e-07 2.9413579e-06 2.8386672e-06 -3.5391752e-06 -0.0065250386 0 1789600 -0.0065250429 -0.0065250429 7.2692045e-07 2.8799634e-06 2.7793903e-06 -3.4785924e-06 -0.0065250429 0 1789700 -0.0065250472 -0.0065250472 7.0748602e-07 2.820524e-06 2.7220006e-06 -3.4200665e-06 -0.0065250472 0 1789800 -0.0065250514 -0.0065250514 6.8862987e-07 2.762969e-06 2.6664297e-06 -3.3635091e-06 -0.0065250514 0 1789900 -0.0065250556 -0.0065250556 6.7033554e-07 2.7072303e-06 2.6126119e-06 -3.3088356e-06 -0.0065250556 0 1790000 -0.0065250598 -0.0065250598 6.5258687e-07 2.6532425e-06 2.5604843e-06 -3.2559661e-06 -0.0065250598 0 1790100 -0.0065250639 -0.0065250639 6.3536806e-07 2.6009427e-06 2.509986e-06 -3.2048245e-06 -0.0065250639 0 1790200 -0.006525068 -0.006525068 6.1866362e-07 2.5502703e-06 2.4610588e-06 -3.1553383e-06 -0.006525068 0 1790300 -0.0065250721 -0.0065250721 6.0245843e-07 2.5011674e-06 2.4136466e-06 -3.1074386e-06 -0.0065250721 0 1790400 -0.0065250761 -0.0065250761 5.8673771e-07 2.4535778e-06 2.3676954e-06 -3.0610601e-06 -0.0065250761 0 1790500 -0.0065250801 -0.0065250801 5.7148701e-07 2.4074479e-06 2.3231534e-06 -3.0161403e-06 -0.0065250801 0 1790600 -0.0065250841 -0.0065250841 5.5669229e-07 2.362726e-06 2.2799706e-06 -2.9726197e-06 -0.0065250841 0 1790700 -0.0065250881 -0.0065250881 5.4233978e-07 2.3193622e-06 2.2380991e-06 -2.930442e-06 -0.0065250881 0 1790800 -0.006525092 -0.006525092 5.2841612e-07 2.2773088e-06 2.1974926e-06 -2.8895531e-06 -0.006525092 0 1790900 -0.0065250959 -0.0065250959 5.149083e-07 2.2365197e-06 2.1581068e-06 -2.8499016e-06 -0.0065250959 0 1791000 -0.0065250998 -0.0065250998 5.0180361e-07 2.1969505e-06 2.1198989e-06 -2.8114386e-06 -0.0065250998 0 1791100 -0.0065251037 -0.0065251037 4.8908973e-07 2.1585587e-06 2.0828278e-06 -2.7741173e-06 -0.0065251037 0 1791200 -0.0065251075 -0.0065251075 4.7675465e-07 2.1213033e-06 2.0468539e-06 -2.7378932e-06 -0.0065251075 0 1791300 -0.0065251113 -0.0065251113 4.6478669e-07 2.0851447e-06 2.011939e-06 -2.7027236e-06 -0.0065251113 0 1791400 -0.0065251151 -0.0065251151 4.5317453e-07 2.050045e-06 1.9780466e-06 -2.668568e-06 -0.0065251151 0 1791500 -0.0065251189 -0.0065251189 4.4190714e-07 2.0159676e-06 1.9451413e-06 -2.6353875e-06 -0.0065251189 0 1791600 -0.0065251227 -0.0065251227 4.3097381e-07 1.9828774e-06 1.9131892e-06 -2.6031451e-06 -0.0065251227 0 1791700 -0.0065251264 -0.0065251264 4.2036417e-07 1.9507403e-06 1.8821575e-06 -2.5718053e-06 -0.0065251264 0 1791800 -0.0065251301 -0.0065251301 4.1006813e-07 1.9195239e-06 1.8520148e-06 -2.5413343e-06 -0.0065251301 0 1791900 -0.0065251338 -0.0065251338 4.0007588e-07 1.8891966e-06 1.8227307e-06 -2.5116997e-06 -0.0065251338 0 1792000 -0.0065251375 -0.0065251375 3.9037796e-07 1.8597283e-06 1.794276e-06 -2.4828704e-06 -0.0065251375 0 1792100 -0.0065251411 -0.0065251411 3.8096515e-07 1.8310898e-06 1.7666227e-06 -2.454817e-06 -0.0065251411 0 1792200 -0.0065251447 -0.0065251447 3.7182852e-07 1.803253e-06 1.7397436e-06 -2.427511e-06 -0.0065251447 0 1792300 -0.0065251483 -0.0065251483 3.629594e-07 1.7761909e-06 1.7136126e-06 -2.4009252e-06 -0.0065251483 0 1792400 -0.0065251519 -0.0065251519 3.5434943e-07 1.7498775e-06 1.6882046e-06 -2.3750338e-06 -0.0065251519 0 1792500 -0.0065251555 -0.0065251555 3.4599045e-07 1.7242876e-06 1.6634954e-06 -2.3498117e-06 -0.0065251555 0 1792600 -0.0065251591 -0.0065251591 3.378746e-07 1.6993973e-06 1.6394617e-06 -2.3252351e-06 -0.0065251591 0 1792700 -0.0065251626 -0.0065251626 3.2999423e-07 1.6751831e-06 1.6160809e-06 -2.3012813e-06 -0.0065251626 0 1792800 -0.0065251661 -0.0065251661 3.2234195e-07 1.6516226e-06 1.5933315e-06 -2.2779282e-06 -0.0065251661 0 1792900 -0.0065251696 -0.0065251696 3.149106e-07 1.6286942e-06 1.5711925e-06 -2.2551549e-06 -0.0065251696 0 1793000 -0.0065251731 -0.0065251731 3.0769324e-07 1.6063771e-06 1.5496439e-06 -2.2329413e-06 -0.0065251731 0 1793100 -0.0065251766 -0.0065251766 3.0068315e-07 1.5846511e-06 1.5286662e-06 -2.2112679e-06 -0.0065251766 0 1793200 -0.0065251801 -0.0065251801 2.9387383e-07 1.5634971e-06 1.5082408e-06 -2.1901164e-06 -0.0065251801 0 1793300 -0.0065251835 -0.0065251835 2.8725897e-07 1.5428961e-06 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-2.0037152e-06 -0.0065252138 0 1794300 -0.0065252171 -0.0065252171 2.3055736e-07 1.363654e-06 1.3152897e-06 -1.9872716e-06 -0.0065252171 0 1794400 -0.0065252203 -0.0065252203 2.257195e-07 1.348081e-06 1.3002546e-06 -1.9711771e-06 -0.0065252203 0 1794500 -0.0065252236 -0.0065252236 2.2101461e-07 1.3328829e-06 1.2855816e-06 -1.9554206e-06 -0.0065252236 0 1794600 -0.0065252269 -0.0065252269 2.164386e-07 1.318048e-06 1.2712593e-06 -1.9399915e-06 -0.0065252269 0 1794700 -0.0065252301 -0.0065252301 2.1198747e-07 1.303565e-06 1.257277e-06 -1.9248796e-06 -0.0065252301 0 1794800 -0.0065252333 -0.0065252333 2.0765739e-07 1.2894231e-06 1.2436241e-06 -1.910075e-06 -0.0065252333 0 1794900 -0.0065252365 -0.0065252365 2.0344462e-07 1.2756117e-06 1.2302904e-06 -1.8955683e-06 -0.0065252365 0 1795000 -0.0065252397 -0.0065252397 1.9934558e-07 1.2621208e-06 1.2172663e-06 -1.8813503e-06 -0.0065252397 0 1795100 -0.0065252429 -0.0065252429 1.9535676e-07 1.2489405e-06 1.2045421e-06 -1.8674123e-06 -0.0065252429 0 1795200 -0.0065252461 -0.0065252461 1.9147481e-07 1.2360614e-06 1.1921088e-06 -1.8537458e-06 -0.0065252461 0 1795300 -0.0065252492 -0.0065252492 1.8769646e-07 1.2234743e-06 1.1799576e-06 -1.8403425e-06 -0.0065252492 0 1795400 -0.0065252524 -0.0065252524 1.8401855e-07 1.2111704e-06 1.16808e-06 -1.8271948e-06 -0.0065252524 0 1795500 -0.0065252555 -0.0065252555 1.8043804e-07 1.1991413e-06 1.1564677e-06 -1.8142949e-06 -0.0065252555 0 1795600 -0.0065252586 -0.0065252586 1.7695196e-07 1.1873786e-06 1.1451128e-06 -1.8016355e-06 -0.0065252586 0 1795700 -0.0065252618 -0.0065252618 1.7355747e-07 1.1758745e-06 1.1340076e-06 -1.7892097e-06 -0.0065252618 0 1795800 -0.0065252649 -0.0065252649 1.7025178e-07 1.1646212e-06 1.1231447e-06 -1.7770105e-06 -0.0065252649 0 1795900 -0.0065252679 -0.0065252679 1.6703224e-07 1.1536114e-06 1.1125169e-06 -1.7650316e-06 -0.0065252679 0 1796000 -0.006525271 -0.006525271 1.6389626e-07 1.1428378e-06 1.1021174e-06 -1.7532664e-06 -0.006525271 0 1796100 -0.0065252741 -0.0065252741 1.6084132e-07 1.1322937e-06 1.0919393e-06 -1.7417091e-06 -0.0065252741 0 1796200 -0.0065252771 -0.0065252771 1.57865e-07 1.1219721e-06 1.0819764e-06 -1.7303535e-06 -0.0065252771 0 1796300 -0.0065252802 -0.0065252802 1.5496496e-07 1.1118668e-06 1.0722222e-06 -1.7191941e-06 -0.0065252802 0 1796400 -0.0065252832 -0.0065252832 1.5213892e-07 1.1019713e-06 1.0626708e-06 -1.7082253e-06 -0.0065252832 0 1796500 -0.0065252862 -0.0065252862 1.4938471e-07 1.0922798e-06 1.0533163e-06 -1.6974419e-06 -0.0065252862 0 1796600 -0.0065252892 -0.0065252892 1.4670018e-07 1.0827863e-06 1.044153e-06 -1.6868388e-06 -0.0065252892 0 1796700 -0.0065252922 -0.0065252922 1.4408328e-07 1.0734852e-06 1.0351756e-06 -1.676411e-06 -0.0065252922 0 1796800 -0.0065252952 -0.0065252952 1.4153201e-07 1.064371e-06 1.0263787e-06 -1.6661537e-06 -0.0065252952 0 1796900 -0.0065252981 -0.0065252981 1.3904446e-07 1.0554384e-06 1.0177573e-06 -1.6560623e-06 -0.0065252981 0 1797000 -0.0065253011 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9.7505508e-07 9.4017972e-07 -1.5633626e-06 -0.0065253273 0 1798000 -0.0065253301 -0.0065253301 1.1539308e-07 9.6781685e-07 9.3319472e-07 -1.5548323e-06 -0.0065253301 0 1798100 -0.006525333 -0.006525333 1.135403e-07 9.6070871e-07 9.2633536e-07 -1.5464232e-06 -0.006525333 0 1798200 -0.0065253358 -0.0065253358 1.1173113e-07 9.537272e-07 9.1959831e-07 -1.5381321e-06 -0.0065253358 0 1798300 -0.0065253386 -0.0065253386 1.0996432e-07 9.4686898e-07 9.1298032e-07 -1.5299564e-06 -0.0065253386 0 1798400 -0.0065253414 -0.0065253414 1.0823868e-07 9.4013081e-07 9.0647827e-07 -1.521893e-06 -0.0065253414 0 1798500 -0.0065253442 -0.0065253442 1.0655308e-07 9.3350955e-07 9.0008914e-07 -1.5139394e-06 -0.0065253442 0 1798600 -0.006525347 -0.006525347 1.0490639e-07 9.2700215e-07 8.9380998e-07 -1.506093e-06 -0.006525347 0 1798700 -0.0065253498 -0.0065253498 1.0329753e-07 9.2060567e-07 8.8763794e-07 -1.498351e-06 -0.0065253498 0 1798800 -0.0065253526 -0.0065253526 1.0172545e-07 9.1431725e-07 8.8157026e-07 -1.4907112e-06 -0.0065253526 0 1798900 -0.0065253553 -0.0065253553 1.0018916e-07 9.0813415e-07 8.7560429e-07 -1.483171e-06 -0.0065253553 0 1799000 -0.0065253581 -0.0065253581 9.8687629e-08 9.0205365e-07 8.6973741e-07 -1.4757282e-06 -0.0065253581 0 1799094 -0.0065253607 -0.0065253607 9.7307071e-08 8.9642923e-07 8.6431067e-07 -1.4688187e-06 -0.0065253607 0 Loop time of 43.9097 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652502014658 -0.00652536065434 -0.00652536068176 Force two-norm initial, final = 1.16973e-05 5.236e-06 Force max component initial, final = 9.48712e-06 9.66103e-07 Final line search alpha, max atom move = 1 9.66103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.491 | 39.491 | 39.491 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87671 | 0.87671 | 0.87671 | 0.0 | 2.00 Output | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.09 Modify | 0.047472 | 0.047472 | 0.047472 | 0.0 | 0.11 Other | | 3.454 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799094 -0.0065252916 -0.0065252916 0.00010526518 -5.4192759e-05 2.1307505e-05 0.00034868078 -0.0065252916 0 1799100 -0.0065252917 -0.0065252917 4.4796922e-05 -5.7457239e-05 -4.4120324e-06 0.00019626004 -0.0065252917 0 1799200 -0.0065252945 -0.0065252945 1.6634445e-07 9.6925333e-07 1.0742495e-06 -1.5444695e-06 -0.0065252945 0 1799300 -0.0065252973 -0.0065252973 1.6262099e-07 1.0610397e-06 1.020188e-06 -1.5933647e-06 -0.0065252973 0 1799400 -0.0065253 -0.0065253 1.5924986e-07 1.0504771e-06 1.0096286e-06 -1.5823561e-06 -0.0065253 0 1799500 -0.0065253028 -0.0065253028 1.5597386e-07 1.0399604e-06 9.9950572e-07 -1.5715446e-06 -0.0065253028 0 1799600 -0.0065253055 -0.0065253055 1.5278985e-07 1.0296928e-06 9.8962378e-07 -1.5609471e-06 -0.0065253055 0 1799700 -0.0065253083 -0.0065253083 1.4969494e-07 1.019667e-06 9.7997471e-07 -1.5505569e-06 -0.0065253083 0 1799800 -0.006525311 -0.006525311 1.4668632e-07 1.0098754e-06 9.705512e-07 -1.5403677e-06 -0.006525311 0 1799900 -0.0065253137 -0.0065253137 1.4376126e-07 1.0003107e-06 9.6134623e-07 -1.5303732e-06 -0.0065253137 0 1800000 -0.0065253164 -0.0065253164 1.4091711e-07 9.9096588e-07 9.5235299e-07 -1.5205675e-06 -0.0065253164 0 1800100 -0.0065253191 -0.0065253191 1.3815136e-07 9.8183409e-07 9.4356496e-07 -1.510945e-06 -0.0065253191 0 1800200 -0.0065253217 -0.0065253217 1.3546153e-07 9.7290879e-07 9.3497578e-07 -1.5015e-06 -0.0065253217 0 1800300 -0.0065253244 -0.0065253244 1.3284525e-07 9.6418361e-07 9.2657934e-07 -1.4922272e-06 -0.0065253244 0 1800400 -0.0065253271 -0.0065253271 1.3030022e-07 9.5565244e-07 9.1836976e-07 -1.4831215e-06 -0.0065253271 0 1800500 -0.0065253297 -0.0065253297 1.2782421e-07 9.4730938e-07 9.1034133e-07 -1.4741781e-06 -0.0065253297 0 1800600 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1.0642175e-07 8.730589e-07 8.3889833e-07 -1.392692e-06 -0.0065253558 0 1801600 -0.0065253583 -0.0065253583 1.0457787e-07 8.6644765e-07 8.3253776e-07 -1.3852518e-06 -0.0065253583 0 1801700 -0.0065253609 -0.0065253609 1.0278148e-07 8.5996743e-07 8.2630339e-07 -1.3779264e-06 -0.0065253609 0 1801800 -0.0065253634 -0.0065253634 1.0103112e-07 8.5361445e-07 8.2019156e-07 -1.3707127e-06 -0.0065253634 0 1801900 -0.006525366 -0.006525366 9.9325411e-08 8.4738508e-07 8.1419875e-07 -1.3636076e-06 -0.006525366 0 1802000 -0.0065253685 -0.0065253685 9.7663018e-08 8.4127576e-07 8.0832158e-07 -1.3566083e-06 -0.0065253685 0 1802100 -0.006525371 -0.006525371 9.6042624e-08 8.3528309e-07 8.0255672e-07 -1.3497119e-06 -0.006525371 0 1802200 -0.0065253735 -0.0065253735 9.4462991e-08 8.2940376e-07 7.9690101e-07 -1.3429158e-06 -0.0065253735 0 1802300 -0.006525376 -0.006525376 9.29229e-08 8.2363457e-07 7.9135139e-07 -1.3362173e-06 -0.006525376 0 1802400 -0.0065253785 -0.0065253785 9.1421186e-08 8.1797247e-07 7.8590487e-07 -1.3296138e-06 -0.0065253785 0 1802500 -0.006525381 -0.006525381 8.9956688e-08 8.1241441e-07 7.8055855e-07 -1.3231029e-06 -0.006525381 0 1802600 -0.0065253835 -0.0065253835 8.8528329e-08 8.0695754e-07 7.7530969e-07 -1.3166822e-06 -0.0065253835 0 1802700 -0.0065253859 -0.0065253859 8.7135032e-08 8.0159906e-07 7.7015555e-07 -1.3103495e-06 -0.0065253859 0 1802800 -0.0065253884 -0.0065253884 8.5775784e-08 7.9633627e-07 7.6509357e-07 -1.3041025e-06 -0.0065253884 0 1802900 -0.0065253908 -0.0065253908 8.4449562e-08 7.9116652e-07 7.6012118e-07 -1.297939e-06 -0.0065253908 0 1803000 -0.0065253933 -0.0065253933 8.3155419e-08 7.8608731e-07 7.5523598e-07 -1.291857e-06 -0.0065253933 0 1803100 -0.0065253957 -0.0065253957 8.1892422e-08 7.8109617e-07 7.5043558e-07 -1.2858545e-06 -0.0065253957 0 1803200 -0.0065253981 -0.0065253981 8.0659677e-08 7.7619076e-07 7.4571773e-07 -1.2799295e-06 -0.0065253981 0 1803300 -0.0065254006 -0.0065254006 7.9456286e-08 7.7136874e-07 7.4108018e-07 -1.2740801e-06 -0.0065254006 0 1803400 -0.006525403 -0.006525403 7.8281429e-08 7.6662791e-07 7.3652082e-07 -1.2683044e-06 -0.006525403 0 1803500 -0.0065254054 -0.0065254054 7.7134265e-08 7.6196611e-07 7.3203756e-07 -1.2626009e-06 -0.0065254054 0 1803600 -0.0065254078 -0.0065254078 7.6014017e-08 7.5738128e-07 7.2762839e-07 -1.2569676e-06 -0.0065254078 0 1803700 -0.0065254102 -0.0065254102 7.4919905e-08 7.5287136e-07 7.2329137e-07 -1.251403e-06 -0.0065254102 0 1803800 -0.0065254126 -0.0065254126 7.3851201e-08 7.4843443e-07 7.1902462e-07 -1.2459054e-06 -0.0065254126 0 1803900 -0.0065254149 -0.0065254149 7.2807174e-08 7.4406858e-07 7.1482632e-07 -1.2404734e-06 -0.0065254149 0 1804000 -0.0065254173 -0.0065254173 7.1787129e-08 7.3977198e-07 7.106947e-07 -1.2351053e-06 -0.0065254173 0 1804100 -0.0065254197 -0.0065254197 7.0790392e-08 7.3554286e-07 7.0662804e-07 -1.2297997e-06 -0.0065254197 0 1804200 -0.006525422 -0.006525422 6.9816319e-08 7.3137951e-07 7.026247e-07 -1.2245553e-06 -0.006525422 0 1804300 -0.0065254244 -0.0065254244 6.8864263e-08 7.2728023e-07 6.9868307e-07 -1.2193705e-06 -0.0065254244 0 1804400 -0.0065254267 -0.0065254267 6.7933619e-08 7.2324344e-07 6.9480159e-07 -1.2142442e-06 -0.0065254267 0 1804500 -0.0065254291 -0.0065254291 6.7023802e-08 7.1926757e-07 6.9097876e-07 -1.2091749e-06 -0.0065254291 0 1804600 -0.0065254314 -0.0065254314 6.6134216e-08 7.1535107e-07 6.872131e-07 -1.2041615e-06 -0.0065254314 0 1804700 -0.0065254337 -0.0065254337 6.5264313e-08 7.114925e-07 6.8350322e-07 -1.1992028e-06 -0.0065254337 0 1804800 -0.006525436 -0.006525436 6.441356e-08 7.0769043e-07 6.7984773e-07 -1.1942975e-06 -0.006525436 0 1804900 -0.0065254383 -0.0065254383 6.3581433e-08 7.0394348e-07 6.762453e-07 -1.1894445e-06 -0.0065254383 0 1805000 -0.0065254406 -0.0065254406 6.2767416e-08 7.002503e-07 6.7269464e-07 -1.1846427e-06 -0.0065254406 0 1805100 -0.0065254429 -0.0065254429 6.1971017e-08 6.9660958e-07 6.6919449e-07 -1.179891e-06 -0.0065254429 0 1805200 -0.0065254452 -0.0065254452 6.1191771e-08 6.930201e-07 6.6574365e-07 -1.1751884e-06 -0.0065254452 0 1805300 -0.0065254475 -0.0065254475 6.0429215e-08 6.894806e-07 6.6234094e-07 -1.1705339e-06 -0.0065254475 0 1805400 -0.0065254498 -0.0065254498 5.9682896e-08 6.8598991e-07 6.5898523e-07 -1.1659264e-06 -0.0065254498 0 1805500 -0.006525452 -0.006525452 5.8952383e-08 6.8254687e-07 6.5567538e-07 -1.1613651e-06 -0.006525452 0 1805600 -0.0065254543 -0.0065254543 5.8237256e-08 6.7915039e-07 6.5241035e-07 -1.156849e-06 -0.0065254543 0 1805700 -0.0065254565 -0.0065254565 5.7537102e-08 6.7579935e-07 6.4918906e-07 -1.1523771e-06 -0.0065254565 0 1805800 -0.0065254588 -0.0065254588 5.6851534e-08 6.7249273e-07 6.4601053e-07 -1.1479487e-06 -0.0065254588 0 1805900 -0.006525461 -0.006525461 5.6180167e-08 6.6922949e-07 6.4287376e-07 -1.1435628e-06 -0.006525461 0 1806000 -0.0065254633 -0.0065254633 5.5522627e-08 6.6600866e-07 6.3977781e-07 -1.1392186e-06 -0.0065254633 0 1806100 -0.0065254655 -0.0065254655 5.4878559e-08 6.6282926e-07 6.3672175e-07 -1.1349153e-06 -0.0065254655 0 1806200 -0.0065254677 -0.0065254677 5.4247607e-08 6.5969037e-07 6.3370467e-07 -1.1306522e-06 -0.0065254677 0 1806300 -0.0065254699 -0.0065254699 5.3629425e-08 6.5659106e-07 6.307257e-07 -1.1264285e-06 -0.0065254699 0 1806400 -0.0065254721 -0.0065254721 5.3023697e-08 6.5353047e-07 6.2778399e-07 -1.1222434e-06 -0.0065254721 0 1806500 -0.0065254743 -0.0065254743 5.2430099e-08 6.5050775e-07 6.2487874e-07 -1.1180962e-06 -0.0065254743 0 1806600 -0.0065254765 -0.0065254765 5.1848326e-08 6.4752206e-07 6.2200912e-07 -1.1139862e-06 -0.0065254765 0 1806700 -0.0065254787 -0.0065254787 5.1278066e-08 6.445726e-07 6.1917438e-07 -1.1099128e-06 -0.0065254787 0 1806800 -0.0065254809 -0.0065254809 5.0719044e-08 6.4165859e-07 6.1637375e-07 -1.1058752e-06 -0.0065254809 0 1806900 -0.0065254831 -0.0065254831 5.0170964e-08 6.3877926e-07 6.1360651e-07 -1.1018729e-06 -0.0065254831 0 1807000 -0.0065254852 -0.0065254852 4.9633549e-08 6.3593386e-07 6.1087192e-07 -1.0979051e-06 -0.0065254852 0 1807100 -0.0065254874 -0.0065254874 4.9106548e-08 6.331217e-07 6.0816932e-07 -1.0939714e-06 -0.0065254874 0 1807200 -0.0065254895 -0.0065254895 4.8589684e-08 6.3034205e-07 6.0549802e-07 -1.090071e-06 -0.0065254895 0 1807300 -0.0065254917 -0.0065254917 4.8082716e-08 6.2759426e-07 6.0285736e-07 -1.0862035e-06 -0.0065254917 0 1807400 -0.0065254938 -0.0065254938 4.7585396e-08 6.2487765e-07 6.0024672e-07 -1.0823682e-06 -0.0065254938 0 1807500 -0.006525496 -0.006525496 4.7097492e-08 6.2219158e-07 5.9766546e-07 -1.0785646e-06 -0.006525496 0 1807600 -0.0065254981 -0.0065254981 4.6618768e-08 6.1953542e-07 5.95113e-07 -1.0747921e-06 -0.0065254981 0 1807700 -0.0065255002 -0.0065255002 4.6149005e-08 6.1690859e-07 5.9258875e-07 -1.0710503e-06 -0.0065255002 0 1807800 -0.0065255024 -0.0065255024 4.5687973e-08 6.1431046e-07 5.9009214e-07 -1.0673387e-06 -0.0065255024 0 1807900 -0.0065255045 -0.0065255045 4.5235485e-08 6.1174049e-07 5.876226e-07 -1.0636566e-06 -0.0065255045 0 1808000 -0.0065255066 -0.0065255066 4.4791315e-08 6.091981e-07 5.8517961e-07 -1.0600038e-06 -0.0065255066 0 1808100 -0.0065255087 -0.0065255087 4.4355276e-08 6.0668275e-07 5.8276265e-07 -1.0563796e-06 -0.0065255087 0 1808200 -0.0065255108 -0.0065255108 4.3927169e-08 6.0419392e-07 5.8037119e-07 -1.0527836e-06 -0.0065255108 0 1808300 -0.0065255129 -0.0065255129 4.3506804e-08 6.0173107e-07 5.7800475e-07 -1.0492154e-06 -0.0065255129 0 1808400 -0.006525515 -0.006525515 4.3093999e-08 5.9929373e-07 5.7566283e-07 -1.0456746e-06 -0.006525515 0 1808500 -0.006525517 -0.006525517 4.2688579e-08 5.9688139e-07 5.7334498e-07 -1.0421606e-06 -0.006525517 0 1808600 -0.0065255191 -0.0065255191 4.2290381e-08 5.9449359e-07 5.7105074e-07 -1.0386732e-06 -0.0065255191 0 1808700 -0.0065255212 -0.0065255212 4.1899218e-08 5.9212985e-07 5.6877964e-07 -1.0352118e-06 -0.0065255212 0 1808800 -0.0065255233 -0.0065255233 4.1514935e-08 5.8978973e-07 5.6653127e-07 -1.0317762e-06 -0.0065255233 0 1808900 -0.0065255253 -0.0065255253 4.1137374e-08 5.8747278e-07 5.643052e-07 -1.0283659e-06 -0.0065255253 0 1809000 -0.0065255274 -0.0065255274 4.0766383e-08 5.8517858e-07 5.6210102e-07 -1.0249805e-06 -0.0065255274 0 1809094 -0.0065255293 -0.0065255293 4.04235e-08 5.8304241e-07 5.6004868e-07 -1.0218206e-06 -0.0065255293 0 Loop time of 43.7479 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652529157136 -0.00652552926772 -0.00652552928816 Force two-norm initial, final = 5.35775e-06 4.52073e-06 Force max component initial, final = 9.66103e-07 7.97023e-07 Final line search alpha, max atom move = 1 7.97023e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.266 | 39.266 | 39.266 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91349 | 0.91349 | 0.91349 | 0.0 | 2.09 Output | 0.040004 | 0.040004 | 0.040004 | 0.0 | 0.09 Modify | 0.067803 | 0.067803 | 0.067803 | 0.0 | 0.15 Other | | 3.46 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809094 -0.0065260501 -0.0065260501 -0.00079877 0.00032144244 -1.1212003e-05 -0.0027065404 -0.0065260501 0 1809100 -0.0065260505 -0.0065260505 -0.00033968912 0.00037402996 0.00013984161 -0.0015329389 -0.0065260505 0 1809200 -0.0065260526 -0.0065260526 -5.3483689e-07 -1.9146008e-07 -8.3571357e-07 -5.7733702e-07 -0.0065260526 0 1809300 -0.0065260547 -0.0065260547 -5.164177e-07 -7.1801097e-07 -7.0899653e-07 -1.222456e-07 -0.0065260547 0 1809400 -0.0065260567 -0.0065260567 -5.0044389e-07 -6.8541769e-07 -6.7513604e-07 -1.4077792e-07 -0.0065260567 0 1809500 -0.0065260587 -0.0065260587 -4.8501521e-07 -6.5293694e-07 -6.43165e-07 -1.5894367e-07 -0.0065260587 0 1809600 -0.0065260607 -0.0065260607 -4.7011037e-07 -6.215199e-07 -6.1224582e-07 -1.765654e-07 -0.0065260607 0 1809700 -0.0065260626 -0.0065260626 -4.5570966e-07 -5.9113328e-07 -5.8234085e-07 -1.9365486e-07 -0.0065260626 0 1809800 -0.0065260646 -0.0065260646 -4.4179416e-07 -5.6174248e-07 -5.5341601e-07 -2.1022398e-07 -0.0065260646 0 1809900 -0.0065260666 -0.0065260666 -4.2834576e-07 -5.3331415e-07 -5.2543847e-07 -2.2628467e-07 -0.0065260666 0 1810000 -0.0065260685 -0.0065260685 -4.1534712e-07 -5.0581605e-07 -4.9837647e-07 -2.4184884e-07 -0.0065260685 0 1810100 -0.0065260704 -0.0065260704 -4.0278159e-07 -4.7921707e-07 -4.7219938e-07 -2.5692831e-07 -0.0065260704 0 1810200 -0.0065260724 -0.0065260724 -3.9063322e-07 -4.5348714e-07 -4.4687762e-07 -2.7153491e-07 -0.0065260724 0 1810300 -0.0065260743 -0.0065260743 -3.7888671e-07 -4.2859724e-07 -4.2238262e-07 -2.8568027e-07 -0.0065260743 0 1810400 -0.0065260762 -0.0065260762 -3.6752739e-07 -4.0451938e-07 -3.986868e-07 -2.99376e-07 -0.0065260762 0 1810500 -0.0065260781 -0.0065260781 -3.5654117e-07 -3.8122647e-07 -3.7576351e-07 -3.1263352e-07 -0.0065260781 0 1810600 -0.00652608 -0.00652608 -3.4591455e-07 -3.586924e-07 -3.5358705e-07 -3.2546419e-07 -0.00652608 0 1810700 -0.0065260818 -0.0065260818 -3.3563454e-07 -3.3689194e-07 -3.3213256e-07 -3.3787911e-07 -0.0065260818 0 1810800 -0.0065260837 -0.0065260837 -3.256887e-07 -3.1580071e-07 -3.1137607e-07 -3.4988932e-07 -0.0065260837 0 1810900 -0.0065260856 -0.0065260856 -3.1606506e-07 -2.9539517e-07 -2.9129439e-07 -3.615056e-07 -0.0065260856 0 1811000 -0.0065260874 -0.0065260874 -3.0675213e-07 -2.7565261e-07 -2.7186516e-07 -3.7273861e-07 -0.0065260874 0 1811100 -0.0065260893 -0.0065260893 -2.9773888e-07 -2.5655107e-07 -2.5306678e-07 -3.8359878e-07 -0.0065260893 0 1811200 -0.0065260911 -0.0065260911 -2.890147e-07 -2.3806934e-07 -2.3487839e-07 -3.9409637e-07 -0.0065260911 0 1811300 -0.0065260929 -0.0065260929 -2.8056938e-07 -2.2018694e-07 -2.1727979e-07 -4.0424142e-07 -0.0065260929 0 1811400 -0.0065260948 -0.0065260948 -2.7239315e-07 -2.0288411e-07 -2.0025154e-07 -4.1404381e-07 -0.0065260948 0 1811500 -0.0065260966 -0.0065260966 -2.6447658e-07 -1.8614174e-07 -1.8377484e-07 -4.2351316e-07 -0.0065260966 0 1811600 -0.0065260984 -0.0065260984 -2.568106e-07 -1.6994136e-07 -1.6783152e-07 -4.3265893e-07 -0.0065260984 0 1811700 -0.0065261002 -0.0065261002 -2.4938649e-07 -1.5426514e-07 -1.5240402e-07 -4.4149032e-07 -0.0065261002 0 1811800 -0.006526102 -0.006526102 -2.4219589e-07 -1.3909589e-07 -1.374754e-07 -4.5001639e-07 -0.006526102 0 1811900 -0.0065261038 -0.0065261038 -2.3523072e-07 -1.2441693e-07 -1.230293e-07 -4.5824594e-07 -0.0065261038 0 1812000 -0.0065261056 -0.0065261056 -2.2848322e-07 -1.1021222e-07 -1.0904988e-07 -4.6618756e-07 -0.0065261056 0 1812100 -0.0065261073 -0.0065261073 -2.2194593e-07 -9.646623e-08 -9.5521865e-08 -4.7384968e-07 -0.0065261073 0 1812200 -0.0065261091 -0.0065261091 -2.1561165e-07 -8.3163977e-08 -8.2430519e-08 -4.8124047e-07 -0.0065261091 0 1812300 -0.0065261109 -0.0065261109 -2.0947346e-07 -7.0290909e-08 -6.9761529e-08 -4.8836793e-07 -0.0065261109 0 1812400 -0.0065261126 -0.0065261126 -2.035247e-07 -5.7833093e-08 -5.7501155e-08 -4.9523985e-07 -0.0065261126 0 1812500 -0.0065261144 -0.0065261144 -1.9775895e-07 -4.5776962e-08 -4.5636073e-08 -5.018638e-07 -0.0065261144 0 1812600 -0.0065261161 -0.0065261161 -1.9217002e-07 -3.410946e-08 -3.415342e-08 -5.0824719e-07 -0.0065261161 0 1812700 -0.0065261179 -0.0065261179 -1.8675196e-07 -2.2817943e-08 -2.3040752e-08 -5.143972e-07 -0.0065261179 0 1812800 -0.0065261196 -0.0065261196 -1.8149905e-07 -1.1890223e-08 -1.2286087e-08 -5.2032085e-07 -0.0065261196 0 1812900 -0.0065261214 -0.0065261214 -1.7640573e-07 -1.3144878e-09 -1.8777721e-09 -5.2602494e-07 -0.0065261214 0 1813000 -0.0065261231 -0.0065261231 -1.714667e-07 8.9206373e-09 8.1953538e-09 -5.315161e-07 -0.0065261231 0 1813100 -0.0065261248 -0.0065261248 -1.6667682e-07 1.8826176e-08 1.7944168e-08 -5.3680079e-07 -0.0065261248 0 1813200 -0.0065261265 -0.0065261265 -1.6203112e-07 2.8412788e-08 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-5.7958745e-07 -0.0065261418 0 1814200 -0.0065261435 -0.0065261435 -1.225348e-07 1.0883854e-07 1.0653516e-07 -5.829781e-07 -0.0065261435 0 1814300 -0.0065261451 -0.0065261451 -1.1919488e-07 1.1552542e-07 1.1311673e-07 -5.8622678e-07 -0.0065261451 0 1814400 -0.0065261468 -0.0065261468 -1.1595183e-07 1.2199649e-07 1.1948593e-07 -5.893379e-07 -0.0065261468 0 1814500 -0.0065261484 -0.0065261484 -1.1280257e-07 1.2825856e-07 1.2564947e-07 -5.9231575e-07 -0.0065261484 0 1814600 -0.0065261501 -0.0065261501 -1.0974412e-07 1.3431824e-07 1.3161388e-07 -5.9516447e-07 -0.0065261501 0 1814700 -0.0065261517 -0.0065261517 -1.0677354e-07 1.4018199e-07 1.3738547e-07 -5.978881e-07 -0.0065261517 0 1814800 -0.0065261534 -0.0065261534 -1.0388809e-07 1.4585595e-07 1.4297032e-07 -6.0049055e-07 -0.0065261534 0 1814900 -0.006526155 -0.006526155 -1.0108504e-07 1.5134613e-07 1.4837432e-07 -6.0297558e-07 -0.006526155 0 1815000 -0.0065261567 -0.0065261567 -9.8361801e-08 1.5665832e-07 1.5360317e-07 -6.053469e-07 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-3.6292838e-08 2.6711657e-07 2.623533e-07 -6.3834838e-07 -0.0065262146 0 1818800 -0.0065262161 -0.0065262161 -3.5320486e-08 2.6854351e-07 2.6375891e-07 -6.3826387e-07 -0.0065262161 0 1818900 -0.0065262176 -0.0065262176 -3.4372457e-08 2.6991743e-07 2.6511235e-07 -6.3814715e-07 -0.0065262176 0 1819000 -0.0065262191 -0.0065262191 -3.3448063e-08 2.7123991e-07 2.6641517e-07 -6.3799926e-07 -0.0065262191 0 1819094 -0.0065262205 -0.0065262205 -3.2600077e-08 2.7243749e-07 2.6759499e-07 -6.3783272e-07 -0.0065262205 0 Loop time of 43.8332 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652605013772 -0.00652622046226 -0.00652622047713 Force two-norm initial, final = 8.53307e-06 3.85575e-06 Force max component initial, final = 7.17752e-06 6.81103e-07 Final line search alpha, max atom move = 1 6.81103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.671 | 39.671 | 39.671 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8524 | 0.8524 | 0.8524 | 0.0 | 1.94 Output | 0.0033166 | 0.0033166 | 0.0033166 | 0.0 | 0.01 Modify | 0.051478 | 0.051478 | 0.051478 | 0.0 | 0.12 Other | | 3.255 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819094 -0.0065274014 -0.0065274014 -0.0018107575 0.00038879882 -0.00015214163 -0.0056689297 -0.0065274014 0 1819100 -0.0065274024 -0.0065274024 -0.00076994571 0.00062872074 0.00024686634 -0.0031854242 -0.0065274024 0 1819200 -0.006527405 -0.006527405 -1.2907671e-06 -1.3138601e-06 -2.4636791e-06 -9.4762193e-08 -0.006527405 0 1819300 -0.0065274071 -0.0065274071 -1.2492395e-06 -2.2675856e-06 -2.3307566e-06 8.506238e-07 -0.0065274071 0 1819400 -0.0065274092 -0.0065274092 -1.2127074e-06 -2.2008295e-06 -2.2591461e-06 8.218532e-07 -0.0065274092 0 1819500 -0.0065274112 -0.0065274112 -1.1774341e-06 -2.1344423e-06 -2.1909463e-06 7.9308626e-07 -0.0065274112 0 1819600 -0.0065274131 -0.0065274131 -1.143368e-06 -2.0700444e-06 -2.1247971e-06 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-5.6045995e-08 -5.6000247e-08 -2.9421968e-07 -0.0065275304 0 1828700 -0.0065275315 -0.0065275315 -1.3286438e-07 -5.0946986e-08 -5.0766216e-08 -2.9687994e-07 -0.0065275315 0 1828800 -0.0065275325 -0.0065275325 -1.3036576e-07 -4.5973512e-08 -4.566115e-08 -2.9946261e-07 -0.0065275325 0 1828900 -0.0065275336 -0.0065275336 -1.2792448e-07 -4.1122144e-08 -4.068154e-08 -3.0196974e-07 -0.0065275336 0 1829000 -0.0065275347 -0.0065275347 -1.2553899e-07 -3.6389602e-08 -3.5823998e-08 -3.0440336e-07 -0.0065275347 0 1829094 -0.0065275357 -0.0065275357 -1.2334615e-07 -3.204649e-08 -3.1366293e-08 -3.0662565e-07 -0.0065275357 0 Loop time of 43.8186 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652740141361 -0.00652753564575 -0.00652753565633 Force two-norm initial, final = 1.57825e-05 3.25361e-06 Force max component initial, final = 1.50326e-05 5.6489e-07 Final line search alpha, max atom move = 1 5.6489e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.632 | 0.632 | 0.632 | 0.0 | 1.44 Output | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.05 Modify | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.25 Other | | 3.479 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829094 -0.0065291189 -0.0065291189 -0.0024366342 0.00099946634 -4.6046861e-05 -0.008263322 -0.0065291189 0 1829100 -0.006529121 -0.006529121 -0.001037004 0.0011580219 0.00041927632 -0.00468831 -0.006529121 0 1829200 -0.0065291249 -0.0065291249 -2.0158736e-06 -1.7059768e-06 -4.1788528e-06 -1.6279138e-07 -0.0065291249 0 1829300 -0.0065291277 -0.0065291277 -1.9530379e-06 -3.4103015e-06 -3.7625033e-06 1.3136911e-06 -0.0065291277 0 1829400 -0.0065291304 -0.0065291304 -1.8974477e-06 -3.3231497e-06 -3.6603565e-06 1.2911633e-06 -0.0065291304 0 1829500 -0.006529133 -0.006529133 -1.843786e-06 -3.2353385e-06 -3.5636225e-06 1.2676031e-06 -0.006529133 0 1829600 -0.0065291355 -0.0065291355 -1.7919718e-06 -3.1500044e-06 -3.4696246e-06 1.2437135e-06 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-0.0065292284 -0.0065292284 -3.3082461e-07 -5.1026161e-07 -5.5893048e-07 7.6718269e-08 -0.0065292284 0 1837000 -0.0065292292 -0.0065292292 -3.2469617e-07 -4.9832526e-07 -5.457694e-07 7.0006167e-08 -0.0065292292 0 1837100 -0.00652923 -0.00652923 -3.1871371e-07 -4.8667125e-07 -5.3291995e-07 6.3450052e-08 -0.00652923 0 1837200 -0.0065292309 -0.0065292309 -3.1287316e-07 -4.7529198e-07 -5.2037375e-07 5.7046239e-08 -0.0065292309 0 1837300 -0.0065292317 -0.0065292317 -3.0717051e-07 -4.6418007e-07 -5.0812263e-07 5.0791156e-08 -0.0065292317 0 1837400 -0.0065292325 -0.0065292325 -3.0160194e-07 -4.5332836e-07 -4.9615872e-07 4.4681268e-08 -0.0065292325 0 1837500 -0.0065292333 -0.0065292333 -2.9616368e-07 -4.4272988e-07 -4.844743e-07 3.8713157e-08 -0.0065292333 0 1837600 -0.0065292341 -0.0065292341 -2.9085214e-07 -4.3237789e-07 -4.7306196e-07 3.2883441e-08 -0.0065292341 0 1837700 -0.006529235 -0.006529235 -2.856638e-07 -4.2226583e-07 -4.6191442e-07 2.7188843e-08 -0.006529235 0 1837800 -0.0065292358 -0.0065292358 -2.8059529e-07 -4.1238732e-07 -4.5102467e-07 2.1626124e-08 -0.0065292358 0 1837900 -0.0065292366 -0.0065292366 -2.756433e-07 -4.0273618e-07 -4.4038587e-07 1.6192136e-08 -0.0065292366 0 1838000 -0.0065292374 -0.0065292374 -2.7080466e-07 -3.9330641e-07 -4.299914e-07 1.0883808e-08 -0.0065292374 0 1838100 -0.0065292382 -0.0065292382 -2.6607627e-07 -3.8409215e-07 -4.1983479e-07 5.6981393e-09 -0.0065292382 0 1838200 -0.006529239 -0.006529239 -2.6145513e-07 -3.7508775e-07 -4.099098e-07 6.3217163e-10 -0.006529239 0 1838300 -0.0065292397 -0.0065292397 -2.5693835e-07 -3.6628771e-07 -4.0021036e-07 -4.3169689e-09 -0.0065292397 0 1838400 -0.0065292405 -0.0065292405 -2.5252309e-07 -3.5768666e-07 -3.9073055e-07 -9.152064e-09 -0.0065292405 0 1838500 -0.0065292413 -0.0065292413 -2.4820664e-07 -3.4927943e-07 -3.8146464e-07 -1.3875866e-08 -0.0065292413 0 1838600 -0.0065292421 -0.0065292421 -2.4398635e-07 -3.4106094e-07 -3.7240705e-07 -1.8491058e-08 -0.0065292421 0 1838700 -0.0065292429 -0.0065292429 -2.3985965e-07 -3.3302632e-07 -3.6355238e-07 -2.300026e-08 -0.0065292429 0 1838800 -0.0065292437 -0.0065292437 -2.3582405e-07 -3.2517079e-07 -3.5489537e-07 -2.7405988e-08 -0.0065292437 0 1838900 -0.0065292444 -0.0065292444 -2.3187712e-07 -3.1748972e-07 -3.4643089e-07 -3.1710763e-08 -0.0065292444 0 1839000 -0.0065292452 -0.0065292452 -2.2801654e-07 -3.0997861e-07 -3.3815399e-07 -3.5917005e-08 -0.0065292452 0 1839094 -0.0065292459 -0.0065292459 -2.2446428e-07 -3.0306924e-07 -3.3054044e-07 -3.9783169e-08 -0.0065292459 0 Loop time of 43.874 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652911892098 -0.00652924593077 -0.00652924593845 Force two-norm initial, final = 2.27373e-05 2.77279e-06 Force max component initial, final = 2.19091e-05 4.89835e-07 Final line search alpha, max atom move = 1 4.89835e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.663 | 39.663 | 39.663 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0763 | 1.0763 | 1.0763 | 0.0 | 2.45 Output | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.05 Modify | 0.051589 | 0.051589 | 0.051589 | 0.0 | 0.12 Other | | 3.06 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839094 -0.0065313152 -0.0065313152 -0.0031768225 0.0012665639 -4.0527227e-05 -0.010756504 -0.0065313152 0 1839100 -0.0065313186 -0.0065313186 -0.0013521802 0.0014887916 0.00056224467 -0.0061075768 -0.0065313186 0 1839200 -0.0065313247 -0.0065313247 -2.7501289e-06 -1.9885637e-06 -5.6412431e-06 -6.2058005e-07 -0.0065313247 0 1839300 -0.0065313288 -0.0065313288 -2.6665526e-06 -4.2167755e-06 -5.1476371e-06 1.3647546e-06 -0.0065313288 0 1839400 -0.0065313328 -0.0065313328 -2.5921658e-06 -4.1180943e-06 -5.0193218e-06 1.3609186e-06 -0.0065313328 0 1839500 -0.0065313366 -0.0065313366 -2.5203725e-06 -4.0180286e-06 -4.8976482e-06 1.3545593e-06 -0.0065313366 0 1839600 -0.0065313403 -0.0065313403 -2.4510618e-06 -3.9206438e-06 -4.7792233e-06 1.3466816e-06 -0.0065313403 0 1839700 -0.0065313438 -0.0065313438 -2.3841312e-06 -3.8258741e-06 -4.6639473e-06 1.3374278e-06 -0.0065313438 0 1839800 -0.0065313472 -0.0065313472 -2.3194828e-06 -3.7336452e-06 -4.5517331e-06 1.3269301e-06 -0.0065313472 0 1839900 -0.0065313504 -0.0065313504 -2.2570235e-06 -3.6438854e-06 -4.4424958e-06 1.3153107e-06 -0.0065313504 0 1840000 -0.0065313536 -0.0065313536 -2.1966649e-06 -3.5565247e-06 -4.3361531e-06 1.3026832e-06 -0.0065313536 0 1840100 -0.0065313566 -0.0065313566 -2.1383224e-06 -3.4714955e-06 -4.2326249e-06 1.2891531e-06 -0.0065313566 0 1840200 -0.0065313595 -0.0065313595 -2.0819158e-06 -3.3887319e-06 -4.1318334e-06 1.274818e-06 -0.0065313595 0 1840300 -0.0065313623 -0.0065313623 -2.0273682e-06 -3.3081701e-06 -4.033703e-06 1.2597684e-06 -0.0065313623 0 1840400 -0.006531365 -0.006531365 -1.9746067e-06 -3.2297481e-06 -3.93816e-06 1.2440881e-06 -0.006531365 0 1840500 -0.0065313676 -0.0065313676 -1.9235615e-06 -3.1534058e-06 -3.8451331e-06 1.2278545e-06 -0.0065313676 0 1840600 -0.0065313701 -0.0065313701 -1.874166e-06 -3.0790846e-06 -3.7545527e-06 1.2111393e-06 -0.0065313701 0 1840700 -0.0065313725 -0.0065313725 -1.8263568e-06 -3.006728e-06 -3.6663512e-06 1.1940089e-06 -0.0065313725 0 1840800 -0.0065313749 -0.0065313749 -1.7800732e-06 -2.9362808e-06 -3.5804631e-06 1.1765243e-06 -0.0065313749 0 1840900 -0.0065313772 -0.0065313772 -1.7352573e-06 -2.8676894e-06 -3.4968245e-06 1.1587421e-06 -0.0065313772 0 1841000 -0.0065313794 -0.0065313794 -1.6918537e-06 -2.800902e-06 -3.4153732e-06 1.1407143e-06 -0.0065313794 0 1841100 -0.0065313815 -0.0065313815 -1.6498095e-06 -2.7358681e-06 -3.3360491e-06 1.1224887e-06 -0.0065313815 0 1841200 -0.0065313836 -0.0065313836 -1.6090742e-06 -2.6725387e-06 -3.2587934e-06 1.1041094e-06 -0.0065313836 0 1841300 -0.0065313856 -0.0065313856 -1.5695994e-06 -2.6108662e-06 -3.1835491e-06 1.085617e-06 -0.0065313856 0 1841400 -0.0065313875 -0.0065313875 -1.5313388e-06 -2.5508043e-06 -3.1102609e-06 1.0670487e-06 -0.0065313875 0 1841500 -0.0065313894 -0.0065313894 -1.4942481e-06 -2.4923082e-06 -3.0388747e-06 1.0484385e-06 -0.0065313894 0 1841600 -0.0065313913 -0.0065313913 -1.4582849e-06 -2.4353342e-06 -2.9693384e-06 1.0298178e-06 -0.0065313913 0 1841700 -0.0065313931 -0.0065313931 -1.4234086e-06 -2.37984e-06 -2.9016008e-06 1.0112149e-06 -0.0065313931 0 1841800 -0.0065313948 -0.0065313948 -1.3895803e-06 -2.3257844e-06 -2.8356126e-06 9.9265601e-07 -0.0065313948 0 1841900 -0.0065313965 -0.0065313965 -1.3567628e-06 -2.2731275e-06 -2.7713256e-06 9.741648e-07 -0.0065313965 0 1842000 -0.0065313981 -0.0065313981 -1.3249202e-06 -2.2218303e-06 -2.7086931e-06 9.5576286e-07 -0.0065313981 0 1842100 -0.0065313997 -0.0065313997 -1.2940184e-06 -2.1718553e-06 -2.6476695e-06 9.3746973e-07 -0.0065313997 0 1842200 -0.0065314013 -0.0065314013 -1.2640244e-06 -2.1231657e-06 -2.5882108e-06 9.1930313e-07 -0.0065314013 0 1842300 -0.0065314028 -0.0065314028 -1.2349069e-06 -2.0757259e-06 -2.5302738e-06 9.0127905e-07 -0.0065314028 0 1842400 -0.0065314043 -0.0065314043 -1.2066355e-06 -2.0295014e-06 -2.473817e-06 8.8341184e-07 -0.0065314043 0 1842500 -0.0065314058 -0.0065314058 -1.1791812e-06 -1.9844585e-06 -2.4187996e-06 8.657144e-07 -0.0065314058 0 1842600 -0.0065314072 -0.0065314072 -1.1525162e-06 -1.9405646e-06 -2.3651823e-06 8.4819825e-07 -0.0065314072 0 1842700 -0.0065314086 -0.0065314086 -1.1266137e-06 -1.8977881e-06 -2.3129266e-06 8.3087362e-07 -0.0065314086 0 1842800 -0.0065314099 -0.0065314099 -1.1014479e-06 -1.856098e-06 -2.2619953e-06 8.1374952e-07 -0.0065314099 0 1842900 -0.0065314112 -0.0065314112 -1.0769942e-06 -1.8154645e-06 -2.2123522e-06 7.9683394e-07 -0.0065314112 0 1843000 -0.0065314125 -0.0065314125 -1.0532289e-06 -1.7758585e-06 -2.163962e-06 7.8013381e-07 -0.0065314125 0 1843100 -0.0065314138 -0.0065314138 -1.030129e-06 -1.7372517e-06 -2.1167905e-06 7.6365514e-07 -0.0065314138 0 1843200 -0.0065314151 -0.0065314151 -1.0076727e-06 -1.6996166e-06 -2.0708044e-06 7.4740306e-07 -0.0065314151 0 1843300 -0.0065314163 -0.0065314163 -9.8583877e-07 -1.6629267e-06 -2.0259715e-06 7.3138191e-07 -0.0065314163 0 1843400 -0.0065314175 -0.0065314175 -9.6460696e-07 -1.627156e-06 -1.9822602e-06 7.155953e-07 -0.0065314175 0 1843500 -0.0065314186 -0.0065314186 -9.4395772e-07 -1.5922794e-06 -1.93964e-06 7.0004616e-07 -0.0065314186 0 1843600 -0.0065314198 -0.0065314198 -9.2387221e-07 -1.5582723e-06 -1.8980811e-06 6.847368e-07 -0.0065314198 0 1843700 -0.0065314209 -0.0065314209 -9.0433231e-07 -1.525111e-06 -1.8575549e-06 6.6966894e-07 -0.0065314209 0 1843800 -0.006531422 -0.006531422 -8.8532059e-07 -1.4927724e-06 -1.8180331e-06 6.5484378e-07 -0.006531422 0 1843900 -0.0065314231 -0.0065314231 -8.6682024e-07 -1.4612342e-06 -1.7794886e-06 6.4026207e-07 -0.0065314231 0 1844000 -0.0065314242 -0.0065314242 -8.4881505e-07 -1.4304744e-06 -1.7418948e-06 6.2592408e-07 -0.0065314242 0 1844100 -0.0065314253 -0.0065314253 -8.3128943e-07 -1.400472e-06 -1.705226e-06 6.1182968e-07 -0.0065314253 0 1844200 -0.0065314263 -0.0065314263 -8.1422836e-07 -1.3712063e-06 -1.6694571e-06 5.9797837e-07 -0.0065314263 0 1844300 -0.0065314273 -0.0065314273 -7.976173e-07 -1.3426574e-06 -1.6345639e-06 5.8436937e-07 -0.0065314273 0 1844400 -0.0065314283 -0.0065314283 -7.8144231e-07 -1.3148058e-06 -1.6005226e-06 5.7100149e-07 -0.0065314283 0 1844500 -0.0065314293 -0.0065314293 -7.6568989e-07 -1.2876327e-06 -1.5673103e-06 5.5787336e-07 -0.0065314293 0 1844600 -0.0065314303 -0.0065314303 -7.5034703e-07 -1.2611197e-06 -1.5349047e-06 5.449833e-07 -0.0065314303 0 1844700 -0.0065314312 -0.0065314312 -7.3540119e-07 -1.235249e-06 -1.503284e-06 5.3232945e-07 -0.0065314312 0 1844800 -0.0065314322 -0.0065314322 -7.2084026e-07 -1.2100033e-06 -1.4724272e-06 5.1990971e-07 -0.0065314322 0 1844900 -0.0065314331 -0.0065314331 -7.0665257e-07 -1.1853658e-06 -1.4423137e-06 5.077218e-07 -0.0065314331 0 1845000 -0.006531434 -0.006531434 -6.928268e-07 -1.16132e-06 -1.4129237e-06 4.9576329e-07 -0.006531434 0 1845100 -0.0065314349 -0.0065314349 -6.7935209e-07 -1.1378502e-06 -1.3842377e-06 4.840316e-07 -0.0065314349 0 1845200 -0.0065314358 -0.0065314358 -6.6621791e-07 -1.1149408e-06 -1.3562369e-06 4.7252403e-07 -0.0065314358 0 1845300 -0.0065314367 -0.0065314367 -6.534141e-07 -1.092577e-06 -1.3289031e-06 4.6123775e-07 -0.0065314367 0 1845400 -0.0065314376 -0.0065314376 -6.4093085e-07 -1.070744e-06 -1.3022184e-06 4.5016985e-07 -0.0065314376 0 1845500 -0.0065314385 -0.0065314385 -6.2875867e-07 -1.0494278e-06 -1.2761655e-06 4.3931733e-07 -0.0065314385 0 1845600 -0.0065314393 -0.0065314393 -6.168884e-07 -1.0286146e-06 -1.2507277e-06 4.286771e-07 -0.0065314393 0 1845700 -0.0065314401 -0.0065314401 -6.0531119e-07 -1.0082909e-06 -1.2258887e-06 4.1824604e-07 -0.0065314401 0 1845800 -0.006531441 -0.006531441 -5.9401846e-07 -9.8844385e-07 -1.2016325e-06 4.0802094e-07 -0.006531441 0 1845900 -0.0065314418 -0.0065314418 -5.8300194e-07 -9.6906073e-07 -1.1779437e-06 3.9799859e-07 -0.0065314418 0 1846000 -0.0065314426 -0.0065314426 -5.7225363e-07 -9.5012929e-07 -1.1548073e-06 3.8817571e-07 -0.0065314426 0 1846100 -0.0065314434 -0.0065314434 -5.6176578e-07 -9.3163758e-07 -1.1322088e-06 3.7854904e-07 -0.0065314434 0 1846200 -0.0065314442 -0.0065314442 -5.5153092e-07 -9.1357402e-07 -1.110134e-06 3.6911523e-07 -0.0065314442 0 1846300 -0.006531445 -0.006531445 -5.4154178e-07 -8.9592731e-07 -1.088569e-06 3.59871e-07 -0.006531445 0 1846400 -0.0065314458 -0.0065314458 -5.3179138e-07 -8.7868651e-07 -1.0675007e-06 3.5081302e-07 -0.0065314458 0 1846500 -0.0065314465 -0.0065314465 -5.2227293e-07 -8.6184097e-07 -1.0469158e-06 3.4193796e-07 -0.0065314465 0 1846600 -0.0065314473 -0.0065314473 -5.1297986e-07 -8.4538034e-07 -1.0268018e-06 3.3324254e-07 -0.0065314473 0 1846700 -0.0065314481 -0.0065314481 -5.039058e-07 -8.2929453e-07 -1.0071463e-06 3.2472344e-07 -0.0065314481 0 1846800 -0.0065314488 -0.0065314488 -4.9504464e-07 -8.135738e-07 -9.8793748e-07 3.1637736e-07 -0.0065314488 0 1846900 -0.0065314496 -0.0065314496 -4.863904e-07 -7.9820862e-07 -9.6916362e-07 3.0820106e-07 -0.0065314496 0 1847000 -0.0065314503 -0.0065314503 -4.7793731e-07 -7.8318976e-07 -9.5081346e-07 3.0019128e-07 -0.0065314503 0 1847100 -0.006531451 -0.006531451 -4.696798e-07 -7.6850823e-07 -9.3287602e-07 2.9234483e-07 -0.006531451 0 1847200 -0.0065314517 -0.0065314517 -4.6161245e-07 -7.5415529e-07 -9.1534058e-07 2.8465851e-07 -0.0065314517 0 1847300 -0.0065314525 -0.0065314525 -4.5373003e-07 -7.4012245e-07 -8.9819681e-07 2.7712917e-07 -0.0065314525 0 1847400 -0.0065314532 -0.0065314532 -4.4602746e-07 -7.2640148e-07 -8.8143458e-07 2.6975368e-07 -0.0065314532 0 1847500 -0.0065314539 -0.0065314539 -4.3849983e-07 -7.1298434e-07 -8.6504411e-07 2.6252896e-07 -0.0065314539 0 1847600 -0.0065314546 -0.0065314546 -4.3114236e-07 -6.9986322e-07 -8.4901583e-07 2.5545198e-07 -0.0065314546 0 1847700 -0.0065314553 -0.0065314553 -4.2395044e-07 -6.8703055e-07 -8.3334047e-07 2.4851971e-07 -0.0065314553 0 1847800 -0.0065314559 -0.0065314559 -4.1691959e-07 -6.7447896e-07 -8.1800903e-07 2.4172921e-07 -0.0065314559 0 1847900 -0.0065314566 -0.0065314566 -4.1004548e-07 -6.6220127e-07 -8.0301271e-07 2.3507755e-07 -0.0065314566 0 1848000 -0.0065314573 -0.0065314573 -4.0332388e-07 -6.501905e-07 -7.8834299e-07 2.2856184e-07 -0.0065314573 0 1848100 -0.006531458 -0.006531458 -3.9675073e-07 -6.3843989e-07 -7.7399157e-07 2.2217927e-07 -0.006531458 0 1848200 -0.0065314586 -0.0065314586 -3.9032208e-07 -6.2694284e-07 -7.5995041e-07 2.1592702e-07 -0.0065314586 0 1848300 -0.0065314593 -0.0065314593 -3.8403407e-07 -6.1569294e-07 -7.4621164e-07 2.0980236e-07 -0.0065314593 0 1848400 -0.00653146 -0.00653146 -3.77883e-07 -6.0468394e-07 -7.3276764e-07 2.0380259e-07 -0.00653146 0 1848500 -0.0065314606 -0.0065314606 -3.7186524e-07 -5.9390981e-07 -7.1961099e-07 1.9792507e-07 -0.0065314606 0 1848600 -0.0065314613 -0.0065314613 -3.6597731e-07 -5.8336462e-07 -7.0673448e-07 1.9216717e-07 -0.0065314613 0 1848700 -0.0065314619 -0.0065314619 -3.6021581e-07 -5.7304268e-07 -6.9413109e-07 1.8652634e-07 -0.0065314619 0 1848800 -0.0065314625 -0.0065314625 -3.5457744e-07 -5.6293837e-07 -6.8179401e-07 1.8100007e-07 -0.0065314625 0 1848900 -0.0065314632 -0.0065314632 -3.4905899e-07 -5.5304629e-07 -6.6971656e-07 1.755859e-07 -0.0065314632 0 1849000 -0.0065314638 -0.0065314638 -3.4365736e-07 -5.4336116e-07 -6.5789232e-07 1.7028139e-07 -0.0065314638 0 1849094 -0.0065314644 -0.0065314644 -3.3868367e-07 -5.3444124e-07 -6.4700279e-07 1.6539302e-07 -0.0065314644 0 Loop time of 43.6636 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653131515598 -0.00653146439133 -0.00653146439757 Force two-norm initial, final = 2.94773e-05 2.49951e-06 Force max component initial, final = 2.85136e-05 4.08038e-07 Final line search alpha, max atom move = 1 4.08038e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0077 | 1.0077 | 1.0077 | 0.0 | 2.31 Output | 0.0032916 | 0.0032916 | 0.0032916 | 0.0 | 0.01 Modify | 0.031085 | 0.031085 | 0.031085 | 0.0 | 0.07 Other | | 3.288 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849094 -0.006533996 -0.006533996 -0.0038661719 0.0014608254 -1.7300604e-05 -0.013042041 -0.006533996 0 1849100 -0.0065340009 -0.0065340009 -0.0016454941 0.0017626865 0.00071025112 -0.0074094197 -0.0065340009 0 1849200 -0.0065340099 -0.0065340099 -3.4517452e-06 -1.9303135e-06 -6.974555e-06 -1.450367e-06 -0.0065340099 0 1849300 -0.0065340159 -0.0065340159 -3.3492583e-06 -4.611532e-06 -6.4689866e-06 1.0327436e-06 -0.0065340159 0 1849400 -0.0065340217 -0.0065340217 -3.2575359e-06 -4.5110056e-06 -6.3187148e-06 1.0571127e-06 -0.0065340217 0 1849500 -0.0065340273 -0.0065340273 -3.1690179e-06 -4.4082994e-06 -6.1759542e-06 1.0771998e-06 -0.0065340273 0 1849600 -0.0065340326 -0.0065340326 -3.0835661e-06 -4.3082261e-06 -6.0367927e-06 1.0943205e-06 -0.0065340326 0 1849700 -0.0065340377 -0.0065340377 -3.0010524e-06 -4.2107252e-06 -5.9011256e-06 1.1086937e-06 -0.0065340377 0 1849800 -0.0065340427 -0.0065340427 -2.9213548e-06 -4.1157262e-06 -5.768862e-06 1.1205238e-06 -0.0065340427 0 1849900 -0.0065340474 -0.0065340474 -2.8443575e-06 -4.0231606e-06 -5.6399137e-06 1.1300018e-06 -0.0065340474 0 1850000 -0.0065340519 -0.0065340519 -2.7699502e-06 -3.9329621e-06 -5.5141949e-06 1.1373063e-06 -0.0065340519 0 1850100 -0.0065340563 -0.0065340563 -2.6980278e-06 -3.8450661e-06 -5.3916217e-06 1.1426043e-06 -0.0065340563 0 1850200 -0.0065340605 -0.0065340605 -2.6284902e-06 -3.75941e-06 -5.2721126e-06 1.1460518e-06 -0.0065340605 0 1850300 -0.0065340645 -0.0065340645 -2.5612422e-06 -3.6759331e-06 -5.1555882e-06 1.1477947e-06 -0.0065340645 0 1850400 -0.0065340684 -0.0065340684 -2.4961928e-06 -3.5945762e-06 -5.0419712e-06 1.147969e-06 -0.0065340684 0 1850500 -0.0065340722 -0.0065340722 -2.4332554e-06 -3.515282e-06 -4.9311862e-06 1.146702e-06 -0.0065340722 0 1850600 -0.0065340758 -0.0065340758 -2.3723474e-06 -3.4379949e-06 -4.8231598e-06 1.1441125e-06 -0.0065340758 0 1850700 -0.0065340793 -0.0065340793 -2.31339e-06 -3.3626607e-06 -4.7178205e-06 1.1403112e-06 -0.0065340793 0 1850800 -0.0065340826 -0.0065340826 -2.2563079e-06 -3.2892268e-06 -4.6150987e-06 1.1354016e-06 -0.0065340826 0 1850900 -0.0065340859 -0.0065340859 -2.2010294e-06 -3.217642e-06 -4.5149265e-06 1.1294802e-06 -0.0065340859 0 1851000 -0.006534089 -0.006534089 -2.1474859e-06 -3.1478568e-06 -4.4172378e-06 1.1226369e-06 -0.006534089 0 1851100 -0.0065340921 -0.0065340921 -2.0956118e-06 -3.0798228e-06 -4.3219682e-06 1.1149556e-06 -0.0065340921 0 1851200 -0.006534095 -0.006534095 -2.0453446e-06 -3.0134932e-06 -4.2290551e-06 1.1065146e-06 -0.006534095 0 1851300 -0.0065340978 -0.0065340978 -1.9966243e-06 -2.9488222e-06 -4.1384373e-06 1.0973865e-06 -0.0065340978 0 1851400 -0.0065341006 -0.0065341006 -1.9493939e-06 -2.8857656e-06 -4.0500552e-06 1.0876392e-06 -0.0065341006 0 1851500 -0.0065341032 -0.0065341032 -1.9035985e-06 -2.8242802e-06 -3.963851e-06 1.0773357e-06 -0.0065341032 0 1851600 -0.0065341058 -0.0065341058 -1.8591858e-06 -2.7643241e-06 -3.879768e-06 1.0665349e-06 -0.0065341058 0 1851700 -0.0065341083 -0.0065341083 -1.8161056e-06 -2.7058566e-06 -3.7977513e-06 1.0552911e-06 -0.0065341083 0 1851800 -0.0065341107 -0.0065341107 -1.7743101e-06 -2.648838e-06 -3.7177473e-06 1.0436552e-06 -0.0065341107 0 1851900 -0.0065341131 -0.0065341131 -1.7337531e-06 -2.5932297e-06 -3.6397038e-06 1.0316742e-06 -0.0065341131 0 1852000 -0.0065341153 -0.0065341153 -1.6943908e-06 -2.5389943e-06 -3.5635699e-06 1.0193918e-06 -0.0065341153 0 1852100 -0.0065341175 -0.0065341175 -1.6561809e-06 -2.4860953e-06 -3.489296e-06 1.0068487e-06 -0.0065341175 0 1852200 -0.0065341197 -0.0065341197 -1.619083e-06 -2.4344972e-06 -3.416834e-06 9.940823e-07 -0.0065341197 0 1852300 -0.0065341218 -0.0065341218 -1.5830583e-06 -2.3841657e-06 -3.3461367e-06 9.8112753e-07 -0.0065341218 0 1852400 -0.0065341238 -0.0065341238 -1.5480696e-06 -2.335067e-06 -3.2771585e-06 9.6801659e-07 -0.0065341238 0 1852500 -0.0065341258 -0.0065341258 -1.5140814e-06 -2.2871686e-06 -3.2098547e-06 9.5477927e-07 -0.0065341258 0 1852600 -0.0065341277 -0.0065341277 -1.4810592e-06 -2.2404388e-06 -3.144182e-06 9.4144312e-07 -0.0065341277 0 1852700 -0.0065341296 -0.0065341296 -1.4489704e-06 -2.1948467e-06 -3.080098e-06 9.2803355e-07 -0.0065341296 0 1852800 -0.0065341314 -0.0065341314 -1.4177833e-06 -2.1503623e-06 -3.0175615e-06 9.1457396e-07 -0.0065341314 0 1852900 -0.0065341332 -0.0065341332 -1.3874676e-06 -2.1069563e-06 -2.9565325e-06 9.0108596e-07 -0.0065341332 0 1853000 -0.0065341349 -0.0065341349 -1.3579942e-06 -2.0646003e-06 -2.8969718e-06 8.8758939e-07 -0.0065341349 0 1853100 -0.0065341366 -0.0065341366 -1.3293352e-06 -2.0232668e-06 -2.8388414e-06 8.7410249e-07 -0.0065341366 0 1853200 -0.0065341382 -0.0065341382 -1.3014637e-06 -1.9829288e-06 -2.7821043e-06 8.6064196e-07 -0.0065341382 0 1853300 -0.0065341398 -0.0065341398 -1.2743538e-06 -1.9435601e-06 -2.7267245e-06 8.4722315e-07 -0.0065341398 0 1853400 -0.0065341414 -0.0065341414 -1.2479807e-06 -1.9051354e-06 -2.6726666e-06 8.3386003e-07 -0.0065341414 0 1853500 -0.0065341429 -0.0065341429 -1.2223204e-06 -1.8676298e-06 -2.6198967e-06 8.205654e-07 -0.0065341429 0 1853600 -0.0065341444 -0.0065341444 -1.1973499e-06 -1.8310192e-06 -2.5683813e-06 8.0735087e-07 -0.0065341444 0 1853700 -0.0065341459 -0.0065341459 -1.1730471e-06 -1.7952804e-06 -2.5180881e-06 7.9422703e-07 -0.0065341459 0 1853800 -0.0065341473 -0.0065341473 -1.1493908e-06 -1.7603903e-06 -2.4689854e-06 7.8120344e-07 -0.0065341473 0 1853900 -0.0065341487 -0.0065341487 -1.1263602e-06 -1.726327e-06 -2.4210425e-06 7.6828876e-07 -0.0065341487 0 1854000 -0.0065341501 -0.0065341501 -1.1039358e-06 -1.6930688e-06 -2.3742295e-06 7.5549076e-07 -0.0065341501 0 1854100 -0.0065341514 -0.0065341514 -1.0820985e-06 -1.6605946e-06 -2.3285172e-06 7.4281644e-07 -0.0065341514 0 1854200 -0.0065341527 -0.0065341527 -1.0608298e-06 -1.6288842e-06 -2.2838773e-06 7.3027205e-07 -0.0065341527 0 1854300 -0.006534154 -0.006534154 -1.0401122e-06 -1.5979175e-06 -2.2402821e-06 7.178631e-07 -0.006534154 0 1854400 -0.0065341553 -0.0065341553 -1.0199285e-06 -1.5676754e-06 -2.1977047e-06 7.0559455e-07 -0.0065341553 0 1854500 -0.0065341565 -0.0065341565 -1.0002625e-06 -1.538139e-06 -2.1561191e-06 6.9347065e-07 -0.0065341565 0 1854600 -0.0065341577 -0.0065341577 -9.8109809e-07 -1.5092899e-06 -2.1154995e-06 6.8149519e-07 -0.0065341577 0 1854700 -0.0065341589 -0.0065341589 -9.6242013e-07 -1.4811104e-06 -2.0758214e-06 6.696714e-07 -0.0065341589 0 1854800 -0.0065341601 -0.0065341601 -9.4421386e-07 -1.4535832e-06 -2.0370604e-06 6.5800202e-07 -0.0065341601 0 1854900 -0.0065341612 -0.0065341612 -9.2646503e-07 -1.4266914e-06 -1.9991931e-06 6.4648941e-07 -0.0065341612 0 1855000 -0.0065341623 -0.0065341623 -9.0915992e-07 -1.4004186e-06 -1.9621966e-06 6.3513546e-07 -0.0065341623 0 1855100 -0.0065341634 -0.0065341634 -8.9228525e-07 -1.3747489e-06 -1.9260485e-06 6.2394169e-07 -0.0065341634 0 1855200 -0.0065341645 -0.0065341645 -8.7582824e-07 -1.3496667e-06 -1.8907273e-06 6.1290931e-07 -0.0065341645 0 1855300 -0.0065341656 -0.0065341656 -8.5977652e-07 -1.325157e-06 -1.8562117e-06 6.0203917e-07 -0.0065341656 0 1855400 -0.0065341666 -0.0065341666 -8.4411814e-07 -1.301205e-06 -1.8224813e-06 5.9133184e-07 -0.0065341666 0 1855500 -0.0065341677 -0.0065341677 -8.2884158e-07 -1.2777964e-06 -1.789516e-06 5.8078763e-07 -0.0065341677 0 1855600 -0.0065341687 -0.0065341687 -8.1393568e-07 -1.2549173e-06 -1.7572963e-06 5.7040657e-07 -0.0065341687 0 1855700 -0.0065341697 -0.0065341697 -7.9938968e-07 -1.2325542e-06 -1.7258033e-06 5.6018848e-07 -0.0065341697 0 1855800 -0.0065341706 -0.0065341706 -7.8519316e-07 -1.210694e-06 -1.6950185e-06 5.5013297e-07 -0.0065341706 0 1855900 -0.0065341716 -0.0065341716 -7.7133606e-07 -1.1893237e-06 -1.6649239e-06 5.4023943e-07 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-0.0065341797 0 1856900 -0.0065341805 -0.0065341805 -6.4944104e-07 -9.9998562e-07 -1.3983141e-06 4.4997661e-07 -0.0065341805 0 1857000 -0.0065341813 -0.0065341813 -6.3874002e-07 -9.8325154e-07 -1.3747542e-06 4.4178571e-07 -0.0065341813 0 1857100 -0.0065341821 -0.0065341821 -6.2828036e-07 -9.6687805e-07 -1.3517028e-06 4.3373981e-07 -0.0065341821 0 1857200 -0.0065341829 -0.0065341829 -6.1805546e-07 -9.508561e-07 -1.3291472e-06 4.2583698e-07 -0.0065341829 0 1857300 -0.0065341837 -0.0065341837 -6.0805896e-07 -9.35177e-07 -1.3070752e-06 4.1807529e-07 -0.0065341837 0 1857400 -0.0065341845 -0.0065341845 -5.9828467e-07 -9.1983218e-07 -1.2854746e-06 4.1045271e-07 -0.0065341845 0 1857500 -0.0065341852 -0.0065341852 -5.8872662e-07 -9.0481335e-07 -1.2643338e-06 4.0296727e-07 -0.0065341852 0 1857600 -0.006534186 -0.006534186 -5.7937899e-07 -8.9011246e-07 -1.2436414e-06 3.956169e-07 -0.006534186 0 1857700 -0.0065341868 -0.0065341868 -5.7023618e-07 -8.7572162e-07 -1.2233864e-06 3.8839954e-07 -0.0065341868 0 1857800 -0.0065341875 -0.0065341875 -5.6129272e-07 -8.616332e-07 -1.2035581e-06 3.8131314e-07 -0.0065341875 0 1857900 -0.0065341882 -0.0065341882 -5.5254331e-07 -8.4783974e-07 -1.1841458e-06 3.7435562e-07 -0.0065341882 0 1858000 -0.006534189 -0.006534189 -5.4398285e-07 -8.34334e-07 -1.1651394e-06 3.6752489e-07 -0.006534189 0 1858100 -0.0065341897 -0.0065341897 -5.3560635e-07 -8.2110892e-07 -1.146529e-06 3.6081887e-07 -0.0065341897 0 1858200 -0.0065341904 -0.0065341904 -5.2740902e-07 -8.0815765e-07 -1.1283049e-06 3.5423547e-07 -0.0065341904 0 1858300 -0.0065341911 -0.0065341911 -5.1938614e-07 -7.9547348e-07 -1.1104576e-06 3.4777262e-07 -0.0065341911 0 1858400 -0.0065341918 -0.0065341918 -5.115332e-07 -7.8304992e-07 -1.0929779e-06 3.4142824e-07 -0.0065341918 0 1858500 -0.0065341924 -0.0065341924 -5.0384578e-07 -7.708806e-07 -1.075857e-06 3.3520028e-07 -0.0065341924 0 1858600 -0.0065341931 -0.0065341931 -4.9631961e-07 -7.5895939e-07 -1.0590861e-06 3.2908667e-07 -0.0065341931 0 1858700 -0.0065341938 -0.0065341938 -4.8895056e-07 -7.4728026e-07 -1.0426568e-06 3.2308538e-07 -0.0065341938 0 1858800 -0.0065341945 -0.0065341945 -4.8173459e-07 -7.3583738e-07 -1.0265608e-06 3.171944e-07 -0.0065341945 0 1858900 -0.0065341951 -0.0065341951 -4.746678e-07 -7.2462503e-07 -1.0107901e-06 3.114117e-07 -0.0065341951 0 1859000 -0.0065341958 -0.0065341958 -4.6774639e-07 -7.136377e-07 -9.953368e-07 3.0573532e-07 -0.0065341958 0 1859094 -0.0065341964 -0.0065341964 -4.6136955e-07 -7.0350994e-07 -9.8109337e-07 3.0049467e-07 -0.0065341964 0 Loop time of 43.7991 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653399595149 -0.00653419635657 -0.00653419636296 Force two-norm initial, final = 3.57003e-05 2.52745e-06 Force max component initial, final = 3.45626e-05 3.95203e-07 Final line search alpha, max atom move = 1 3.95203e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.036 | 39.036 | 39.036 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0716 | 1.0716 | 1.0716 | 0.0 | 2.45 Output | 0.0032878 | 0.0032878 | 0.0032878 | 0.0 | 0.01 Modify | 0.051691 | 0.051691 | 0.051691 | 0.0 | 0.12 Other | | 3.637 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859094 -0.0065369406 -0.0065369406 -0.0041642152 0.0017009495 0.00026391256 -0.014457508 -0.0065369406 0 1859100 -0.0065369468 -0.0065369468 -0.0017723486 0.0019794501 0.00094923401 -0.00824573 -0.0065369468 0 1859200 -0.0065369587 -0.0065369587 -4.0345903e-06 -1.611034e-06 -8.0024683e-06 -2.4902686e-06 -0.0065369587 0 1859300 -0.0065369669 -0.0065369669 -3.9171352e-06 -4.5049176e-06 -7.6308936e-06 3.8440542e-07 -0.0065369669 0 1859400 -0.0065369748 -0.0065369748 -3.8113303e-06 -4.4118079e-06 -7.4639811e-06 4.4179812e-07 -0.0065369748 0 1859500 -0.0065370983 -0.0065370983 -3.7381064e-06 -4.1881333e-06 -7.2358809e-06 2.0969503e-07 -0.0065370983 0 1859600 -0.0065371057 -0.0065371057 -3.6368711e-06 -4.2496241e-06 -7.1939419e-06 5.3295273e-07 -0.0065371057 0 1859700 -0.0065371128 -0.0065371128 -3.5412013e-06 -4.1583895e-06 -7.0417107e-06 5.7649626e-07 -0.0065371128 0 1859800 -0.0065371196 -0.0065371196 -3.448801e-06 -4.0693066e-06 -6.8931009e-06 6.1600466e-07 -0.0065371196 0 1859900 -0.0065371262 -0.0065371262 -3.3595344e-06 -3.9824368e-06 -6.748019e-06 6.5185266e-07 -0.0065371262 0 1860000 -0.0065372484 -0.0065372484 -1.0654321e-05 2.0998346e-06 -1.4467523e-06 -3.2616045e-05 -0.0065372484 0 1860100 -0.0065372545 -0.0065372545 -3.2156041e-06 -3.8349824e-06 -6.5091438e-06 6.9731385e-07 -0.0065372545 0 1860200 -0.0065372605 -0.0065372605 -3.1344563e-06 -3.7614819e-06 -6.3771852e-06 7.3529813e-07 -0.0065372605 0 1860300 -0.0065372662 -0.0065372662 -3.0560042e-06 -3.6825317e-06 -6.2448135e-06 7.5933246e-07 -0.0065372662 0 1860400 -0.0065372717 -0.0065372717 -2.9801121e-06 -3.6055085e-06 -6.115569e-06 7.807412e-07 -0.0065372717 0 1860500 -0.006537277 -0.006537277 -2.9066785e-06 -3.5303691e-06 -5.9893727e-06 7.9970625e-07 -0.006537277 0 1860600 -0.0065372821 -0.0065372821 -2.8356068e-06 -3.4570635e-06 -5.8661508e-06 8.1639397e-07 -0.0065372821 0 1860700 -0.0065372871 -0.0065372871 -2.7668047e-06 -3.3855435e-06 -5.7458311e-06 8.3096046e-07 -0.0065372871 0 1860800 -0.0065372918 -0.0065372918 -2.7001844e-06 -3.315762e-06 -5.6283434e-06 8.4355232e-07 -0.0065372918 0 1860900 -0.0065372964 -0.0065372964 -2.6356617e-06 -3.2476734e-06 -5.5136188e-06 8.5430711e-07 -0.0065372964 0 1861000 -0.0065373009 -0.0065373009 -2.5731565e-06 -3.1812333e-06 -5.4015904e-06 8.6335397e-07 -0.0065373009 0 1861100 -0.0065373052 -0.0065373052 -2.5125924e-06 -3.1163986e-06 -5.2921925e-06 8.7081403e-07 -0.0065373052 0 1861200 -0.0065373094 -0.0065373094 -2.453896e-06 -3.0531275e-06 -5.1853614e-06 8.7680097e-07 -0.0065373094 0 1861300 -0.0065373134 -0.0065373134 -2.3969975e-06 -2.9913793e-06 -5.0810346e-06 8.8142141e-07 -0.0065373134 0 1861400 -0.0065373173 -0.0065373173 -2.34183e-06 -2.9311143e-06 -4.9791512e-06 8.8477538e-07 -0.0065373173 0 1861500 -0.0065373211 -0.0065373211 -2.2883297e-06 -2.8722942e-06 -4.8796517e-06 8.8695664e-07 -0.0065373211 0 1861600 -0.0065373248 -0.0065373248 -2.2364355e-06 -2.8148815e-06 -4.782478e-06 8.8805309e-07 -0.0065373248 0 1861700 -0.0065373283 -0.0065373283 -2.1860887e-06 -2.7588398e-06 -4.6875736e-06 8.8814717e-07 -0.0065373283 0 1861800 -0.0065373318 -0.0065373318 -2.1372336e-06 -2.7041337e-06 -4.594883e-06 8.8731609e-07 -0.0065373318 0 1861900 -0.0065373351 -0.0065373351 -2.0898163e-06 -2.6507289e-06 -4.5043523e-06 8.856322e-07 -0.0065373351 0 1862000 -0.0065373383 -0.0065373383 -2.0437858e-06 -2.5985919e-06 -4.4159287e-06 8.8316327e-07 -0.0065373383 0 1862100 -0.0065373415 -0.0065373415 -1.9990927e-06 -2.54769e-06 -4.3295609e-06 8.7997275e-07 -0.0065373415 0 1862200 -0.0065373445 -0.0065373445 -1.95569e-06 -2.4979916e-06 -4.2451986e-06 8.7612009e-07 -0.0065373445 0 1862300 -0.0065373475 -0.0065373475 -1.9135326e-06 -2.4494659e-06 -4.1627927e-06 8.7166082e-07 -0.0065373475 0 1862400 -0.0065373504 -0.0065373504 -1.8725771e-06 -2.4020827e-06 -4.0822955e-06 8.6664704e-07 -0.0065373504 0 1862500 -0.0065373532 -0.0065373532 -1.832782e-06 -2.3558131e-06 -4.0036602e-06 8.6112736e-07 -0.0065373532 0 1862600 -0.0065373559 -0.0065373559 -1.7941075e-06 -2.3106284e-06 -3.9268414e-06 8.5514729e-07 -0.0065373559 0 1862700 -0.0065373586 -0.0065373586 -1.7565154e-06 -2.266501e-06 -3.8517945e-06 8.4874932e-07 -0.0065373586 0 1862800 -0.0065373612 -0.0065373612 -1.719969e-06 -2.2234041e-06 -3.7784761e-06 8.4197318e-07 -0.0065373612 0 1862900 -0.0065373637 -0.0065373637 -1.6844331e-06 -2.1813113e-06 -3.706844e-06 8.3485599e-07 -0.0065373637 0 1863000 -0.0065373662 -0.0065373662 -1.6498739e-06 -2.1401972e-06 -3.6368567e-06 8.2743235e-07 -0.0065373662 0 1863100 -0.0065373686 -0.0065373686 -1.6162588e-06 -2.1000369e-06 -3.5684741e-06 8.1973458e-07 -0.0065373686 0 1863200 -0.0065373709 -0.0065373709 -1.5835567e-06 -2.0608063e-06 -3.5016567e-06 8.117928e-07 -0.0065373709 0 1863300 -0.0065373732 -0.0065373732 -1.5517376e-06 -2.0224818e-06 -3.4363662e-06 8.0363513e-07 -0.0065373732 0 1863400 -0.0065373754 -0.0065373754 -1.5207726e-06 -1.9850405e-06 -3.3725651e-06 7.9528769e-07 -0.0065373754 0 1863500 -0.0065373775 -0.0065373775 -1.490634e-06 -1.94846e-06 -3.310217e-06 7.8677486e-07 -0.0065373775 0 1863600 -0.0065373797 -0.0065373797 -1.4612952e-06 -1.9127186e-06 -3.2492862e-06 7.7811929e-07 -0.0065373797 0 1863700 -0.0065373817 -0.0065373817 -1.4327303e-06 -1.8777952e-06 -3.1897379e-06 7.6934208e-07 -0.0065373817 0 1863800 -0.0065373837 -0.0065373837 -1.4049149e-06 -1.8436691e-06 -3.1315383e-06 7.6046282e-07 -0.0065373837 0 1863900 -0.0065373857 -0.0065373857 -1.377825e-06 -1.8103203e-06 -3.0746542e-06 7.5149966e-07 -0.0065373857 0 1864000 -0.0065373876 -0.0065373876 -1.3514378e-06 -1.7777293e-06 -3.0190535e-06 7.4246949e-07 -0.0065373876 0 1864100 -0.0065373895 -0.0065373895 -1.3257312e-06 -1.745877e-06 -2.9647046e-06 7.3338794e-07 -0.0065373895 0 1864200 -0.0065373914 -0.0065373914 -1.3006841e-06 -1.7147448e-06 -2.9115769e-06 7.2426949e-07 -0.0065373914 0 1864300 -0.0065373932 -0.0065373932 -1.2762759e-06 -1.6843148e-06 -2.8596404e-06 7.1512754e-07 -0.0065373932 0 1864400 -0.0065373949 -0.0065373949 -1.252487e-06 -1.6545693e-06 -2.808866e-06 7.0597445e-07 -0.0065373949 0 1864500 -0.0065373967 -0.0065373967 -1.2292983e-06 -1.6254913e-06 -2.7592252e-06 6.9682169e-07 -0.0065373967 0 1864600 -0.0065373984 -0.0065373984 -1.2066915e-06 -1.5970641e-06 -2.7106902e-06 6.8767976e-07 -0.0065373984 0 1864700 -0.0065374 -0.0065374 -1.184649e-06 -1.5692714e-06 -2.663234e-06 6.7855835e-07 -0.0065374 0 1864800 -0.0065374016 -0.0065374016 -1.1631537e-06 -1.5420974e-06 -2.6168301e-06 6.6946639e-07 -0.0065374016 0 1864900 -0.0065374032 -0.0065374032 -1.1421892e-06 -1.5155268e-06 -2.5714529e-06 6.6041204e-07 -0.0065374032 0 1865000 -0.0065374048 -0.0065374048 -1.1217396e-06 -1.4895445e-06 -2.5270772e-06 6.5140285e-07 -0.0065374048 0 1865100 -0.0065374063 -0.0065374063 -1.1017896e-06 -1.4641359e-06 -2.4836786e-06 6.4244563e-07 -0.0065374063 0 1865200 -0.0065374078 -0.0065374078 -1.0823245e-06 -1.4392868e-06 -2.4412332e-06 6.3354663e-07 -0.0065374078 0 1865300 -0.0065374093 -0.0065374093 -1.0633298e-06 -1.4149833e-06 -2.3997177e-06 6.2471156e-07 -0.0065374093 0 1865400 -0.0065374108 -0.0065374108 -1.044792e-06 -1.391212e-06 -2.3591096e-06 6.1594556e-07 -0.0065374108 0 1865500 -0.0065374122 -0.0065374122 -1.0266976e-06 -1.3679597e-06 -2.3193865e-06 6.0725333e-07 -0.0065374122 0 1865600 -0.0065374136 -0.0065374136 -1.0090339e-06 -1.3452136e-06 -2.2805271e-06 5.9863908e-07 -0.0065374136 0 1865700 -0.0065374149 -0.0065374149 -9.9178826e-07 -1.3229611e-06 -2.2425102e-06 5.901066e-07 -0.0065374149 0 1865800 -0.0065374163 -0.0065374163 -9.7494882e-07 -1.3011903e-06 -2.2053155e-06 5.8165928e-07 -0.0065374163 0 1865900 -0.0065374176 -0.0065374176 -9.5850394e-07 -1.2798891e-06 -2.1689228e-06 5.7330014e-07 -0.0065374176 0 1866000 -0.0065374189 -0.0065374189 -9.4244237e-07 -1.2590462e-06 -2.1333128e-06 5.6503187e-07 -0.0065374189 0 1866100 -0.0065374202 -0.0065374202 -9.2675329e-07 -1.2386502e-06 -2.0984665e-06 5.5685678e-07 -0.0065374202 0 1866200 -0.0065374214 -0.0065374214 -9.1142617e-07 -1.2186902e-06 -2.0643653e-06 5.4877696e-07 -0.0065374214 0 1866300 -0.0065374227 -0.0065374227 -8.9645088e-07 -1.1991556e-06 -2.0309912e-06 5.4079417e-07 -0.0065374227 0 1866400 -0.0065374239 -0.0065374239 -8.8181758e-07 -1.180036e-06 -1.9983266e-06 5.329099e-07 -0.0065374239 0 1866500 -0.0065374251 -0.0065374251 -8.6751676e-07 -1.1613213e-06 -1.9663544e-06 5.2512542e-07 -0.0065374251 0 1866600 -0.0065374263 -0.0065374263 -8.5353924e-07 -1.1430016e-06 -1.935058e-06 5.1744179e-07 -0.0065374263 0 1866700 -0.0065374274 -0.0065374274 -8.398761e-07 -1.1250673e-06 -1.9044209e-06 5.0985985e-07 -0.0065374274 0 1866800 -0.0065374286 -0.0065374286 -8.2651871e-07 -1.1075091e-06 -1.8744273e-06 5.0238023e-07 -0.0065374286 0 1866900 -0.0065374297 -0.0065374297 -8.1345873e-07 -1.0903179e-06 -1.8450617e-06 4.950034e-07 -0.0065374297 0 1867000 -0.0065374308 -0.0065374308 -8.0068806e-07 -1.0734847e-06 -1.8163091e-06 4.8772967e-07 -0.0065374308 0 1867100 -0.0065374319 -0.0065374319 -7.881989e-07 -1.057001e-06 -1.7881548e-06 4.8055915e-07 -0.0065374319 0 1867200 -0.0065374329 -0.0065374329 -7.7598363e-07 -1.0408584e-06 -1.7605844e-06 4.7349189e-07 -0.0065374329 0 1867300 -0.006537434 -0.006537434 -7.6403491e-07 -1.0250486e-06 -1.7335839e-06 4.6652775e-07 -0.006537434 0 1867400 -0.006537435 -0.006537435 -7.5234562e-07 -1.0095636e-06 -1.7071398e-06 4.5966648e-07 -0.006537435 0 1867500 -0.0065374361 -0.0065374361 -7.4090886e-07 -9.9439565e-07 -1.6812387e-06 4.5290776e-07 -0.0065374361 0 1867600 -0.0065374371 -0.0065374371 -7.2971793e-07 -9.7953717e-07 -1.6558677e-06 4.462511e-07 -0.0065374371 0 1867700 -0.0065374381 -0.0065374381 -7.1876635e-07 -9.6498074e-07 -1.6310143e-06 4.3969596e-07 -0.0065374381 0 1867800 -0.006537439 -0.006537439 -7.0804783e-07 -9.5071919e-07 -1.606666e-06 4.3324175e-07 -0.006537439 0 1867900 -0.00653744 -0.00653744 -6.9755627e-07 -9.3674548e-07 -1.582811e-06 4.2688773e-07 -0.00653744 0 1868000 -0.006537441 -0.006537441 -6.8728575e-07 -9.2305277e-07 -1.5594376e-06 4.2063312e-07 -0.006537441 0 1868100 -0.0065374419 -0.0065374419 -6.7723054e-07 -9.0963441e-07 -1.5365343e-06 4.1447712e-07 -0.0065374419 0 1868200 -0.0065374428 -0.0065374428 -6.6738508e-07 -8.9648388e-07 -1.5140902e-06 4.0841881e-07 -0.0065374428 0 1868300 -0.0065374438 -0.0065374438 -6.5774397e-07 -8.8359489e-07 -1.4920942e-06 4.0245723e-07 -0.0065374438 0 1868400 -0.0065374447 -0.0065374447 -6.4830195e-07 -8.7096124e-07 -1.470536e-06 3.9659142e-07 -0.0065374447 0 1868500 -0.0065374456 -0.0065374456 -6.3905397e-07 -8.5857694e-07 -1.4494053e-06 3.9082033e-07 -0.0065374456 0 1868600 -0.0065374464 -0.0065374464 -6.2999506e-07 -8.4643613e-07 -1.428692e-06 3.8514289e-07 -0.0065374464 0 1868700 -0.0065374473 -0.0065374473 -6.2112046e-07 -8.3453311e-07 -1.4083863e-06 3.7955801e-07 -0.0065374473 0 1868800 -0.0065374482 -0.0065374482 -6.1242551e-07 -8.2286231e-07 -1.3884787e-06 3.7406453e-07 -0.0065374482 0 1868900 -0.006537449 -0.006537449 -6.0390569e-07 -8.1141832e-07 -1.3689601e-06 3.6866133e-07 -0.006537449 0 1869000 -0.0065374498 -0.0065374498 -5.9555662e-07 -8.0019586e-07 -1.3498212e-06 3.6334721e-07 -0.0065374498 0 1869094 -0.0065374506 -0.0065374506 -5.8786039e-07 -7.8984414e-07 -1.3321691e-06 3.584321e-07 -0.0065374506 0 Loop time of 43.6283 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653694059432 -0.00653745061661 -0.00653745062484 Force two-norm initial, final = 3.96976e-05 2.86863e-06 Force max component initial, final = 3.83007e-05 5.94211e-07 Final line search alpha, max atom move = 1 5.94211e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2377 | 1.2377 | 1.2377 | 0.0 | 2.84 Output | 0.0032876 | 0.0032876 | 0.0032876 | 0.0 | 0.01 Modify | 0.088247 | 0.088247 | 0.088247 | 0.0 | 0.20 Other | | 3.29 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869094 -0.0065407424 -0.0065407424 -0.0049314254 0.0019784429 8.5819311e-05 -0.016858538 -0.0065407424 0 1869100 -0.0065407508 -0.0065407508 -0.0020979336 0.002337692 0.00097785479 -0.0096093476 -0.0065407508 0 1869200 -0.0065407668 -0.0065407668 -4.5988167e-06 -2.7446497e-07 -9.5120748e-06 -4.0099104e-06 -0.0065407668 0 1869300 -0.0065407779 -0.0065407779 -4.4680288e-06 -3.981814e-06 -8.8529628e-06 -5.6930964e-07 -0.0065407779 0 1869400 -0.0065407885 -0.0065407885 -4.3497961e-06 -3.9053671e-06 -8.6701931e-06 -4.7382795e-07 -0.0065407885 0 1869500 -0.0065407988 -0.0065407988 -4.2356921e-06 -3.8242567e-06 -8.4965831e-06 -3.8623665e-07 -0.0065407988 0 1869600 -0.0065408087 -0.0065408087 -4.1255375e-06 -3.7451423e-06 -8.3268789e-06 -3.0459122e-07 -0.0065408087 0 1869700 -0.0065408182 -0.0065408182 -4.0191662e-06 -3.6679837e-06 -8.1609765e-06 -2.2853834e-07 -0.0065408182 0 1869800 -0.0065408274 -0.0065408274 -3.9164204e-06 -3.5927255e-06 -7.9987898e-06 -1.5774589e-07 -0.0065408274 0 1869900 -0.0065408362 -0.0065408362 -3.81715e-06 -3.5193143e-06 -7.8402348e-06 -9.1900762e-08 -0.0065408362 0 1870000 -0.0065408447 -0.0065408447 -3.7212119e-06 -3.4476987e-06 -7.6852293e-06 -3.0707771e-08 -0.0065408447 0 1870100 -0.0065408529 -0.0065408529 -3.6284702e-06 -3.3778289e-06 -7.5336931e-06 2.6111356e-08 -0.0065408529 0 1870200 -0.0065408609 -0.0065408609 -3.5387951e-06 -3.3096568e-06 -7.3855475e-06 7.8818932e-08 -0.0065408609 0 1870300 -0.0065408685 -0.0065408685 -3.4520632e-06 -3.2431358e-06 -7.2407159e-06 1.2766225e-07 -0.0065408685 0 1870400 -0.0065408759 -0.0065408759 -3.3681566e-06 -3.1782211e-06 -7.0991233e-06 1.7287444e-07 -0.0065408759 0 1870500 -0.006540883 -0.006540883 -3.2869633e-06 -3.114869e-06 -6.9606962e-06 2.1467524e-07 -0.006540883 0 1870600 -0.0065408899 -0.0065408899 -3.2083762e-06 -3.0530374e-06 -6.825363e-06 2.532718e-07 -0.0065408899 0 1870700 -0.0065408966 -0.0065408966 -3.1322932e-06 -2.9926856e-06 -6.6930535e-06 2.8885936e-07 -0.0065408966 0 1870800 -0.0065409031 -0.0065409031 -3.058617e-06 -2.9337739e-06 -6.563699e-06 3.2162197e-07 -0.0065409031 0 1870900 -0.0065409093 -0.0065409093 -2.9872545e-06 -2.876264e-06 -6.4372324e-06 3.5173305e-07 -0.0065409093 0 1871000 -0.0065409153 -0.0065409153 -2.918117e-06 -2.820119e-06 -6.3135881e-06 3.7935609e-07 -0.0065409153 0 1871100 -0.0065409212 -0.0065409212 -2.8511198e-06 -2.7653026e-06 -6.1927019e-06 4.0464513e-07 -0.0065409212 0 1871200 -0.0065409269 -0.0065409269 -2.7861819e-06 -2.7117801e-06 -6.0745109e-06 4.2774537e-07 -0.0065409269 0 1871300 -0.0065409324 -0.0065409324 -2.7232259e-06 -2.6595176e-06 -5.9589537e-06 4.487936e-07 -0.0065409324 0 1871400 -0.0065409377 -0.0065409377 -2.6621779e-06 -2.6084821e-06 -5.8459702e-06 4.6791871e-07 -0.0065409377 0 1871500 -0.0065409429 -0.0065409429 -2.6029671e-06 -2.5586418e-06 -5.7355016e-06 4.8524213e-07 -0.0065409429 0 1871600 -0.0065409479 -0.0065409479 -2.545526e-06 -2.5099658e-06 -5.6274904e-06 5.0087829e-07 -0.0065409479 0 1871700 -0.0065409527 -0.0065409527 -2.4897898e-06 -2.4624238e-06 -5.5218804e-06 5.1493495e-07 -0.0065409527 0 1871800 -0.0065409575 -0.0065409575 -2.4356966e-06 -2.4159869e-06 -5.4186165e-06 5.275136e-07 -0.0065409575 0 1871900 -0.0065409621 -0.0065409621 -2.3831872e-06 -2.3706265e-06 -5.3176449e-06 5.3870988e-07 -0.0065409621 0 1872000 -0.0065409665 -0.0065409665 -2.3322048e-06 -2.3263151e-06 -5.218913e-06 5.4861378e-07 -0.0065409665 0 1872100 -0.0065409709 -0.0065409709 -2.282695e-06 -2.2830259e-06 -5.1223693e-06 5.573101e-07 -0.0065409709 0 1872200 -0.0065409751 -0.0065409751 -2.2346059e-06 -2.2407329e-06 -5.0279635e-06 5.6487864e-07 -0.0065409751 0 1872300 -0.0065409792 -0.0065409792 -2.1878875e-06 -2.1994108e-06 -4.9356464e-06 5.7139456e-07 -0.0065409792 0 1872400 -0.0065409832 -0.0065409832 -2.142492e-06 -2.1590349e-06 -4.8453698e-06 5.7692855e-07 -0.0065409832 0 1872500 -0.0065409871 -0.0065409871 -2.0983736e-06 -2.1195814e-06 -4.7570866e-06 5.8154718e-07 -0.0065409871 0 1872600 -0.0065409909 -0.0065409909 -2.0554882e-06 -2.0810269e-06 -4.6707508e-06 5.8531307e-07 -0.0065409909 0 1872700 -0.0065409946 -0.0065409946 -2.0137937e-06 -2.0433488e-06 -4.5863174e-06 5.8828517e-07 -0.0065409946 0 1872800 -0.0065409981 -0.0065409981 -1.9732496e-06 -2.0065252e-06 -4.5037424e-06 5.9051889e-07 -0.0065409981 0 1872900 -0.0065410017 -0.0065410017 -1.933817e-06 -1.9705345e-06 -4.4229828e-06 5.9206636e-07 -0.0065410017 0 1873000 -0.0065410051 -0.0065410051 -1.8954586e-06 -1.9353559e-06 -4.3439965e-06 5.929766e-07 -0.0065410051 0 1873100 -0.0065410084 -0.0065410084 -1.8581387e-06 -1.9009693e-06 -4.2667424e-06 5.932957e-07 -0.0065410084 0 1873200 -0.0065410117 -0.0065410117 -1.8218227e-06 -1.8673547e-06 -4.1911803e-06 5.9306698e-07 -0.0065410117 0 1873300 -0.0065410149 -0.0065410149 -1.7864776e-06 -1.834493e-06 -4.117271e-06 5.9233114e-07 -0.0065410149 0 1873400 -0.006541018 -0.006541018 -1.7520717e-06 -1.8023655e-06 -4.044976e-06 5.9112645e-07 -0.006541018 0 1873500 -0.006541021 -0.006541021 -1.7185743e-06 -1.7709541e-06 -3.9742577e-06 5.8948882e-07 -0.006541021 0 1873600 -0.006541024 -0.006541024 -1.6859562e-06 -1.7402409e-06 -3.9050796e-06 5.8745202e-07 -0.006541024 0 1873700 -0.0065410269 -0.0065410269 -1.654189e-06 -1.7102087e-06 -3.8374058e-06 5.8504768e-07 -0.0065410269 0 1873800 -0.0065410297 -0.0065410297 -1.6232455e-06 -1.6808407e-06 -3.7712013e-06 5.8230558e-07 -0.0065410297 0 1873900 -0.0065410325 -0.0065410325 -1.5930996e-06 -1.6521206e-06 -3.7064318e-06 5.7925359e-07 -0.0065410325 0 1874000 -0.0065410352 -0.0065410352 -1.5637262e-06 -1.6240325e-06 -3.643064e-06 5.7591788e-07 -0.0065410352 0 1874100 -0.0065410378 -0.0065410378 -1.5351009e-06 -1.5965607e-06 -3.581065e-06 5.7232299e-07 -0.0065410378 0 1874200 -0.0065410404 -0.0065410404 -1.5072005e-06 -1.5696903e-06 -3.5204031e-06 5.6849194e-07 -0.0065410404 0 1874300 -0.006541043 -0.006541043 -1.4800024e-06 -1.5434064e-06 -3.461047e-06 5.6444625e-07 -0.006541043 0 1874400 -0.0065410455 -0.0065410455 -1.453485e-06 -1.5176948e-06 -3.4029663e-06 5.6020613e-07 -0.0065410455 0 1874500 -0.0065410479 -0.0065410479 -1.4276274e-06 -1.4925415e-06 -3.3461312e-06 5.5579048e-07 -0.0065410479 0 1874600 -0.0065410503 -0.0065410503 -1.4024095e-06 -1.4679328e-06 -3.2905127e-06 5.5121701e-07 -0.0065410503 0 1874700 -0.0065410527 -0.0065410527 -1.3778119e-06 -1.4438556e-06 -3.2360823e-06 5.4650225e-07 -0.0065410527 0 1874800 -0.006541055 -0.006541055 -1.3538159e-06 -1.4202969e-06 -3.1828124e-06 5.4166167e-07 -0.006541055 0 1874900 -0.0065410572 -0.0065410572 -1.3304034e-06 -1.3972442e-06 -3.1306758e-06 5.3670975e-07 -0.0065410572 0 1875000 -0.0065410594 -0.0065410594 -1.3075571e-06 -1.3746852e-06 -3.0796461e-06 5.3165999e-07 -0.0065410594 0 1875100 -0.0065410616 -0.0065410616 -1.2852601e-06 -1.3526079e-06 -3.0296975e-06 5.2652501e-07 -0.0065410616 0 1875200 -0.0065410637 -0.0065410637 -1.2634963e-06 -1.3310007e-06 -2.9808047e-06 5.2131657e-07 -0.0065410637 0 1875300 -0.0065410658 -0.0065410658 -1.2422499e-06 -1.3098523e-06 -2.9329431e-06 5.1604564e-07 -0.0065410658 0 1875400 -0.0065410679 -0.0065410679 -1.221506e-06 -1.2891517e-06 -2.8860887e-06 5.1072245e-07 -0.0065410679 0 1875500 -0.0065410699 -0.0065410699 -1.2012498e-06 -1.268888e-06 -2.840218e-06 5.0535652e-07 -0.0065410699 0 1875600 -0.0065410719 -0.0065410719 -1.1814674e-06 -1.2490508e-06 -2.795308e-06 4.999567e-07 -0.0065410719 0 1875700 -0.0065410738 -0.0065410738 -1.162145e-06 -1.2296298e-06 -2.7513363e-06 4.9453121e-07 -0.0065410738 0 1875800 -0.0065410757 -0.0065410757 -1.1432696e-06 -1.2106152e-06 -2.7082812e-06 4.890877e-07 -0.0065410757 0 1875900 -0.0065410776 -0.0065410776 -1.1248284e-06 -1.1919971e-06 -2.6661212e-06 4.8363327e-07 -0.0065410776 0 1876000 -0.0065410795 -0.0065410795 -1.1068091e-06 -1.1737662e-06 -2.6248356e-06 4.7817449e-07 -0.0065410795 0 1876100 -0.0065410813 -0.0065410813 -1.0891999e-06 -1.1559131e-06 -2.5844039e-06 4.7271745e-07 -0.0065410813 0 1876200 -0.0065410831 -0.0065410831 -1.0719892e-06 -1.138429e-06 -2.5448064e-06 4.6726778e-07 -0.0065410831 0 1876300 -0.0065410848 -0.0065410848 -1.055166e-06 -1.121305e-06 -2.5060236e-06 4.6183068e-07 -0.0065410848 0 1876400 -0.0065410865 -0.0065410865 -1.0387195e-06 -1.1045326e-06 -2.4680367e-06 4.5641092e-07 -0.0065410865 0 1876500 -0.0065410882 -0.0065410882 -1.0226392e-06 -1.0881035e-06 -2.4308271e-06 4.5101294e-07 -0.0065410882 0 1876600 -0.0065410899 -0.0065410899 -1.0069152e-06 -1.0720096e-06 -2.3943769e-06 4.456408e-07 -0.0065410899 0 1876700 -0.0065410916 -0.0065410916 -9.9153772e-07 -1.0562429e-06 -2.3586684e-06 4.4029822e-07 -0.0065410916 0 1876800 -0.0065410932 -0.0065410932 -9.7649725e-07 -1.0407958e-06 -2.3236845e-06 4.3498861e-07 -0.0065410932 0 1876900 -0.0065410948 -0.0065410948 -9.6178471e-07 -1.0256607e-06 -2.2894085e-06 4.2971508e-07 -0.0065410948 0 1877000 -0.0065410964 -0.0065410964 -9.4739124e-07 -1.0108303e-06 -2.2558239e-06 4.2448049e-07 -0.0065410964 0 1877100 -0.0065410979 -0.0065410979 -9.3330827e-07 -9.9629749e-07 -2.2229147e-06 4.1928743e-07 -0.0065410979 0 1877200 -0.0065410995 -0.0065410995 -9.1952753e-07 -9.8205525e-07 -2.1906655e-06 4.141382e-07 -0.0065410995 0 1877300 -0.006541101 -0.006541101 -9.0604097e-07 -9.6809682e-07 -2.159061e-06 4.0903496e-07 -0.006541101 0 1877400 -0.0065411024 -0.0065411024 -8.9284079e-07 -9.5441557e-07 -2.1280864e-06 4.039796e-07 -0.0065411024 0 1877500 -0.0065411039 -0.0065411039 -8.7991946e-07 -9.4100506e-07 -2.0977271e-06 3.9897381e-07 -0.0065411039 0 1877600 -0.0065411053 -0.0065411053 -8.6726965e-07 -9.2785898e-07 -2.0679691e-06 3.9401914e-07 -0.0065411053 0 1877700 -0.0065411068 -0.0065411068 -8.5488428e-07 -9.1497121e-07 -2.0387985e-06 3.8911692e-07 -0.0065411068 0 1877800 -0.0065411082 -0.0065411082 -8.4275646e-07 -9.0233575e-07 -2.010202e-06 3.8426832e-07 -0.0065411082 0 1877900 -0.0065411096 -0.0065411096 -8.3087954e-07 -8.8994679e-07 -1.9821662e-06 3.7947439e-07 -0.0065411096 0 1878000 -0.0065411109 -0.0065411109 -8.1924703e-07 -8.7779863e-07 -1.9546785e-06 3.7473605e-07 -0.0065411109 0 1878100 -0.0065411123 -0.0065411123 -8.0785268e-07 -8.6588572e-07 -1.9277263e-06 3.7005401e-07 -0.0065411123 0 1878200 -0.0065411136 -0.0065411136 -7.9669039e-07 -8.5420267e-07 -1.9012974e-06 3.6542894e-07 -0.0065411136 0 1878300 -0.0065411149 -0.0065411149 -7.8575426e-07 -8.4274419e-07 -1.8753799e-06 3.6086136e-07 -0.0065411149 0 1878400 -0.0065411162 -0.0065411162 -7.7503856e-07 -8.3150515e-07 -1.8499622e-06 3.5635169e-07 -0.0065411162 0 1878500 -0.0065411175 -0.0065411175 -7.6453773e-07 -8.2048053e-07 -1.8250329e-06 3.5190025e-07 -0.0065411175 0 1878600 -0.0065411187 -0.0065411187 -7.5424638e-07 -8.0966544e-07 -1.800581e-06 3.4750727e-07 -0.0065411187 0 1878700 -0.00654112 -0.00654112 -7.4415926e-07 -7.990551e-07 -1.7765956e-06 3.4317289e-07 -0.00654112 0 1878800 -0.0065411212 -0.0065411212 -7.3427128e-07 -7.8864488e-07 -1.7530662e-06 3.3889718e-07 -0.0065411212 0 1878900 -0.0065411224 -0.0065411224 -7.2457752e-07 -7.7843023e-07 -1.7299825e-06 3.3468014e-07 -0.0065411224 0 1879000 -0.0065411236 -0.0065411236 -7.1507317e-07 -7.6840673e-07 -1.7073345e-06 3.3052168e-07 -0.0065411236 0 1879094 -0.0065411247 -0.0065411247 -7.0630761e-07 -7.5915507e-07 -1.6864338e-06 3.2666604e-07 -0.0065411247 0 Loop time of 43.7938 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654074238212 -0.00654112469296 -0.0065411247047 Force two-norm initial, final = 4.62424e-05 3.42631e-06 Force max component initial, final = 4.46436e-05 7.89379e-07 Final line search alpha, max atom move = 1 7.89379e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.397 | 39.397 | 39.397 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95387 | 0.95387 | 0.95387 | 0.0 | 2.18 Output | 0.019545 | 0.019545 | 0.019545 | 0.0 | 0.04 Modify | 0.071815 | 0.071815 | 0.071815 | 0.0 | 0.16 Other | | 3.352 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879094 -0.0065448951 -0.0065448951 -0.0055744771 0.0013854916 0.00022700376 -0.018335927 -0.0065448951 0 1879100 -0.006544905 -0.006544905 -0.0023691359 0.0020817041 0.0012274949 -0.010416607 -0.006544905 0 1879200 -0.0065449246 -0.0065449246 -4.9914095e-06 2.8354202e-07 -9.7875366e-06 -5.4702337e-06 -0.0065449246 0 1879300 -0.0065449387 -0.0065449387 -4.8521772e-06 -2.9880477e-06 -9.8782339e-06 -1.69025e-06 -0.0065449387 0 1879400 -0.0065449522 -0.0065449522 -4.7252755e-06 -2.9312548e-06 -9.6866458e-06 -1.557926e-06 -0.0065449522 0 1879500 -0.0065449653 -0.0065449653 -4.6028182e-06 -2.8709067e-06 -9.5025246e-06 -1.4350233e-06 -0.0065449653 0 1879600 -0.0065449779 -0.0065449779 -4.4846123e-06 -2.8121206e-06 -9.3223234e-06 -1.3193929e-06 -0.0065449779 0 1879700 -0.00654499 -0.00654499 -4.3704788e-06 -2.7548585e-06 -9.1459478e-06 -1.2106301e-06 -0.00654499 0 1879800 -0.0065450018 -0.0065450018 -4.2602474e-06 -2.6990721e-06 -8.9733169e-06 -1.1083533e-06 -0.0065450018 0 1879900 -0.0065450131 -0.0065450131 -4.1537562e-06 -2.6447151e-06 -8.8043516e-06 -1.0122018e-06 -0.0065450131 0 1880000 -0.006545024 -0.006545024 -4.0508507e-06 -2.5917431e-06 -8.6389741e-06 -9.2183483e-07 -0.006545024 0 1880100 -0.0065450346 -0.0065450346 -3.951384e-06 -2.5401131e-06 -8.4771088e-06 -8.3693005e-07 -0.0065450346 0 1880200 -0.0065450448 -0.0065450448 -3.8552162e-06 -2.4897843e-06 -8.3186813e-06 -7.5718285e-07 -0.0065450448 0 1880300 -0.0065450547 -0.0065450547 -3.7622138e-06 -2.4407171e-06 -8.1636189e-06 -6.8230527e-07 -0.0065450547 0 1880400 -0.0065450643 -0.0065450643 -3.6722497e-06 -2.3928737e-06 -8.0118503e-06 -6.1202508e-07 -0.0065450643 0 1880500 -0.0065450735 -0.0065450735 -3.5852027e-06 -2.3462173e-06 -7.8633057e-06 -5.4608494e-07 -0.0065450735 0 1880600 -0.0065450825 -0.0065450825 -3.5009571e-06 -2.3007131e-06 -7.7179169e-06 -4.8424152e-07 -0.0065450825 0 1880700 -0.0065450912 -0.0065450912 -3.4194029e-06 -2.256327e-06 -7.5756168e-06 -4.2626485e-07 -0.0065450912 0 1880800 -0.0065450996 -0.0065450996 -3.3404346e-06 -2.2130264e-06 -7.4363398e-06 -3.7193744e-07 -0.0065450996 0 1880900 -0.0065451078 -0.0065451078 -3.2639518e-06 -2.17078e-06 -7.3000217e-06 -3.2105376e-07 -0.0065451078 0 1881000 -0.0065451157 -0.0065451157 -3.1898587e-06 -2.1295574e-06 -7.1665994e-06 -2.7341943e-07 -0.0065451157 0 1881100 -0.0065451234 -0.0065451234 -3.1180638e-06 -2.0893294e-06 -7.0360112e-06 -2.2885073e-07 -0.0065451234 0 1881200 -0.0065451308 -0.0065451308 -3.0484794e-06 -2.0500677e-06 -6.9081966e-06 -1.8717395e-07 -0.0065451308 0 1881300 -0.006545138 -0.006545138 -2.9810221e-06 -2.0117451e-06 -6.7830964e-06 -1.482249e-07 -0.006545138 0 1881400 -0.0065451451 -0.0065451451 -2.915612e-06 -1.9743353e-06 -6.6606523e-06 -1.1184831e-07 -0.0065451451 0 1881500 -0.0065451519 -0.0065451519 -2.8521726e-06 -1.9378129e-06 -6.5408075e-06 -7.7897439e-08 -0.0065451519 0 1881600 -0.0065451585 -0.0065451585 -2.790631e-06 -1.9021533e-06 -6.4235062e-06 -4.623357e-08 -0.0065451585 0 1881700 -0.006545165 -0.006545165 -2.7309173e-06 -1.8673327e-06 -6.3086936e-06 -1.6725558e-08 -0.006545165 0 1881800 -0.0065451713 -0.0065451713 -2.6729646e-06 -1.8333282e-06 -6.1963161e-06 1.0750558e-08 -0.0065451713 0 1881900 -0.0065451774 -0.0065451774 -2.6167089e-06 -1.8001175e-06 -6.0863213e-06 3.6311974e-08 -0.0065451774 0 1882000 -0.0065451833 -0.0065451833 -2.5620891e-06 -1.7676792e-06 -5.9786577e-06 6.0069412e-08 -0.0065451833 0 1882100 -0.0065451891 -0.0065451891 -2.5090465e-06 -1.7359924e-06 -5.8732747e-06 8.2127592e-08 -0.0065451891 0 1882200 -0.0065451948 -0.0065451948 -2.4575249e-06 -1.705037e-06 -5.770123e-06 1.0258541e-07 -0.0065451948 0 1882300 -0.0065452002 -0.0065452002 -2.4074704e-06 -1.6747935e-06 -5.6691542e-06 1.215364e-07 -0.0065452002 0 1882400 -0.0065452056 -0.0065452056 -2.3588316e-06 -1.6452429e-06 -5.5703209e-06 1.3906891e-07 -0.0065452056 0 1882500 -0.0065452108 -0.0065452108 -2.311559e-06 -1.616367e-06 -5.4735764e-06 1.5526646e-07 -0.0065452108 0 1882600 -0.0065452159 -0.0065452159 -2.2656051e-06 -1.5881479e-06 -5.3788754e-06 1.7020793e-07 -0.0065452159 0 1882700 -0.0065452209 -0.0065452209 -2.2209246e-06 -1.5605684e-06 -5.2861732e-06 1.8396788e-07 -0.0065452209 0 1882800 -0.0065452258 -0.0065452258 -2.1774738e-06 -1.533612e-06 -5.1954262e-06 1.9661677e-07 -0.0065452258 0 1882900 -0.0065452305 -0.0065452305 -2.1352108e-06 -1.5072622e-06 -5.1065914e-06 2.0822112e-07 -0.0065452305 0 1883000 -0.0065452351 -0.0065452351 -2.0940956e-06 -1.4815035e-06 -5.0196271e-06 2.1884381e-07 -0.0065452351 0 1883100 -0.0065452397 -0.0065452397 -2.0540895e-06 -1.4563206e-06 -4.9344921e-06 2.2854421e-07 -0.0065452397 0 1883200 -0.0065452441 -0.0065452441 -2.0151555e-06 -1.4316987e-06 -4.8511463e-06 2.3737841e-07 -0.0065452441 0 1883300 -0.0065452484 -0.0065452484 -1.9772581e-06 -1.4076234e-06 -4.7695502e-06 2.4539937e-07 -0.0065452484 0 1883400 -0.0065452526 -0.0065452526 -1.9403631e-06 -1.3840808e-06 -4.6896655e-06 2.5265712e-07 -0.0065452526 0 1883500 -0.0065452568 -0.0065452568 -1.9044376e-06 -1.3610574e-06 -4.6114543e-06 2.5919888e-07 -0.0065452568 0 1883600 -0.0065452608 -0.0065452608 -1.8694501e-06 -1.3385399e-06 -4.5348796e-06 2.6506924e-07 -0.0065452608 0 1883700 -0.0065452648 -0.0065452648 -1.8353702e-06 -1.3165156e-06 -4.4599054e-06 2.7031031e-07 -0.0065452648 0 1883800 -0.0065452687 -0.0065452687 -1.8021689e-06 -1.2949722e-06 -4.3864962e-06 2.7496179e-07 -0.0065452687 0 1883900 -0.0065452725 -0.0065452725 -1.7698179e-06 -1.2738974e-06 -4.3146174e-06 2.7906121e-07 -0.0065452725 0 1884000 -0.0065452762 -0.0065452762 -1.7382903e-06 -1.2532797e-06 -4.2442351e-06 2.8264398e-07 -0.0065452762 0 1884100 -0.0065452798 -0.0065452798 -1.70756e-06 -1.2331076e-06 -4.175316e-06 2.8574345e-07 -0.0065452798 0 1884200 -0.0065452834 -0.0065452834 -1.6776022e-06 -1.21337e-06 -4.1078277e-06 2.8839116e-07 -0.0065452834 0 1884300 -0.0065452869 -0.0065452869 -1.6483926e-06 -1.1940561e-06 -4.0417384e-06 2.9061677e-07 -0.0065452869 0 1884400 -0.0065452903 -0.0065452903 -1.6199081e-06 -1.1751556e-06 -3.977017e-06 2.9244838e-07 -0.0065452903 0 1884500 -0.0065452937 -0.0065452937 -1.5921263e-06 -1.1566581e-06 -3.913633e-06 2.9391235e-07 -0.0065452937 0 1884600 -0.006545297 -0.006545297 -1.5650257e-06 -1.1385539e-06 -3.8515568e-06 2.9503365e-07 -0.006545297 0 1884700 -0.0065453003 -0.0065453003 -1.5385855e-06 -1.1208331e-06 -3.7907592e-06 2.9583573e-07 -0.0065453003 0 1884800 -0.0065453035 -0.0065453035 -1.5127858e-06 -1.1034866e-06 -3.7312116e-06 2.9634075e-07 -0.0065453035 0 1884900 -0.0065453066 -0.0065453066 -1.4876073e-06 -1.0865051e-06 -3.6728862e-06 2.9656956e-07 -0.0065453066 0 1885000 -0.0065453097 -0.0065453097 -1.4630313e-06 -1.0698798e-06 -3.6157558e-06 2.9654181e-07 -0.0065453097 0 1885100 -0.0065453127 -0.0065453127 -1.4390399e-06 -1.053602e-06 -3.5597937e-06 2.9627601e-07 -0.0065453127 0 1885200 -0.0065453156 -0.0065453156 -1.4156159e-06 -1.0376633e-06 -3.5049738e-06 2.9578959e-07 -0.0065453156 0 1885300 -0.0065453186 -0.0065453186 -1.3927424e-06 -1.0220556e-06 -3.4512707e-06 2.9509895e-07 -0.0065453186 0 1885400 -0.0065453214 -0.0065453214 -1.3704035e-06 -1.0067709e-06 -3.3986593e-06 2.9421955e-07 -0.0065453214 0 1885500 -0.0065453242 -0.0065453242 -1.3485836e-06 -9.9180131e-07 -3.3471153e-06 2.9316592e-07 -0.0065453242 0 1885600 -0.006545327 -0.006545327 -1.3272675e-06 -9.7713945e-07 -3.2966148e-06 2.9195172e-07 -0.006545327 0 1885700 -0.0065453297 -0.0065453297 -1.3064409e-06 -9.6277787e-07 -3.2471346e-06 2.9058981e-07 -0.0065453297 0 1885800 -0.0065453324 -0.0065453324 -1.2860897e-06 -9.4870946e-07 -3.1986518e-06 2.8909228e-07 -0.0065453324 0 1885900 -0.006545335 -0.006545335 -1.2662003e-06 -9.3492722e-07 -3.1511442e-06 2.874705e-07 -0.006545335 0 1886000 -0.0065453376 -0.0065453376 -1.2467597e-06 -9.2142436e-07 -3.1045899e-06 2.8573511e-07 -0.0065453376 0 1886100 -0.0065453402 -0.0065453402 -1.2277553e-06 -9.0819428e-07 -3.0589678e-06 2.8389617e-07 -0.0065453402 0 1886200 -0.0065453427 -0.0065453427 -1.2091748e-06 -8.9523052e-07 -3.0142569e-06 2.8196306e-07 -0.0065453427 0 1886300 -0.0065453452 -0.0065453452 -1.1910063e-06 -8.8252681e-07 -2.9704369e-06 2.7994464e-07 -0.0065453452 0 1886400 -0.0065453476 -0.0065453476 -1.1732386e-06 -8.7007704e-07 -2.9274879e-06 2.7784916e-07 -0.0065453476 0 1886500 -0.00654535 -0.00654535 -1.1558604e-06 -8.5787524e-07 -2.8853905e-06 2.7568443e-07 -0.00654535 0 1886600 -0.0065453524 -0.0065453524 -1.1388612e-06 -8.4591561e-07 -2.8441257e-06 2.734577e-07 -0.0065453524 0 1886700 -0.0065453547 -0.0065453547 -1.1222305e-06 -8.341925e-07 -2.8036749e-06 2.7117581e-07 -0.0065453547 0 1886800 -0.006545357 -0.006545357 -1.1059584e-06 -8.2270039e-07 -2.7640199e-06 2.6884513e-07 -0.006545357 0 1886900 -0.0065453593 -0.0065453593 -1.0900351e-06 -8.1143392e-07 -2.7251431e-06 2.6647164e-07 -0.0065453593 0 1887000 -0.0065453615 -0.0065453615 -1.0744513e-06 -8.0038785e-07 -2.6870271e-06 2.6406094e-07 -0.0065453615 0 1887100 -0.0065453637 -0.0065453637 -1.0591979e-06 -7.8955707e-07 -2.6496549e-06 2.6161825e-07 -0.0065453637 0 1887200 -0.0065453659 -0.0065453659 -1.0442661e-06 -7.7893663e-07 -2.6130101e-06 2.5914844e-07 -0.0065453659 0 1887300 -0.006545368 -0.006545368 -1.0296473e-06 -7.6852165e-07 -2.5770764e-06 2.5665609e-07 -0.006545368 0 1887400 -0.0065453701 -0.0065453701 -1.0153334e-06 -7.5830745e-07 -2.541838e-06 2.5414541e-07 -0.0065453701 0 1887500 -0.0065453722 -0.0065453722 -1.0013162e-06 -7.4828938e-07 -2.5072796e-06 2.516204e-07 -0.0065453722 0 1887600 -0.0065453743 -0.0065453743 -9.8758808e-07 -7.3846298e-07 -2.473386e-06 2.4908473e-07 -0.0065453743 0 1887700 -0.0065453763 -0.0065453763 -9.7414149e-07 -7.2882385e-07 -2.4401424e-06 2.4654182e-07 -0.0065453763 0 1887800 -0.0065453783 -0.0065453783 -9.6096916e-07 -7.1936776e-07 -2.4075346e-06 2.4399486e-07 -0.0065453783 0 1887900 -0.0065453803 -0.0065453803 -9.48064e-07 -7.1009051e-07 -2.3755484e-06 2.4144685e-07 -0.0065453803 0 1888000 -0.0065453822 -0.0065453822 -9.3541918e-07 -7.0098806e-07 -2.34417e-06 2.3890051e-07 -0.0065453822 0 1888100 -0.0065453841 -0.0065453841 -9.2302806e-07 -6.9205645e-07 -2.3133861e-06 2.3635838e-07 -0.0065453841 0 1888200 -0.006545386 -0.006545386 -9.1088419e-07 -6.8329184e-07 -2.2831835e-06 2.3382282e-07 -0.006545386 0 1888300 -0.0065453879 -0.0065453879 -8.9898131e-07 -6.7469043e-07 -2.2535495e-06 2.31296e-07 -0.0065453879 0 1888400 -0.0065453898 -0.0065453898 -8.8731338e-07 -6.662486e-07 -2.2244715e-06 2.2877993e-07 -0.0065453898 0 1888500 -0.0065453916 -0.0065453916 -8.7587449e-07 -6.5796273e-07 -2.1959372e-06 2.2627647e-07 -0.0065453916 0 1888600 -0.0065453934 -0.0065453934 -8.6465894e-07 -6.4982935e-07 -2.1679348e-06 2.2378731e-07 -0.0065453934 0 1888700 -0.0065453952 -0.0065453952 -8.5366119e-07 -6.4184506e-07 -2.1404525e-06 2.2131401e-07 -0.0065453952 0 1888800 -0.0065453969 -0.0065453969 -8.4287586e-07 -6.3400653e-07 -2.113479e-06 2.18858e-07 -0.0065453969 0 1888900 -0.0065453987 -0.0065453987 -8.3229771e-07 -6.2631052e-07 -2.0870032e-06 2.1642058e-07 -0.0065453987 0 1889000 -0.0065454004 -0.0065454004 -8.2192167e-07 -6.1875388e-07 -2.0610141e-06 2.1400295e-07 -0.0065454004 0 1889094 -0.006545402 -0.006545402 -8.1234808e-07 -6.1177496e-07 -2.0370187e-06 2.1174938e-07 -0.006545402 0 Loop time of 43.4058 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654489508106 -0.00654540198278 -0.0065454019997 Force two-norm initial, final = 5.01771e-05 4.11259e-06 Force max component initial, final = 4.85343e-05 9.80135e-07 Final line search alpha, max atom move = 1 9.80135e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.9 | 38.9 | 38.9 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0218 | 1.0218 | 1.0218 | 0.0 | 2.35 Output | 0.0033369 | 0.0033369 | 0.0033369 | 0.0 | 0.01 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.30 Other | | 3.352 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889094 -0.0065496779 -0.0065496779 -0.0062368642 0.00096228797 0.00019909542 -0.019871976 -0.0065496779 0 1889100 -0.0065496894 -0.0065496894 -0.0026478353 0.0019508687 0.0013633511 -0.011257726 -0.0065496894 0 1889200 -0.0065497129 -0.0065497129 -5.1929548e-06 1.6140258e-06 -1.0159431e-05 -7.0334592e-06 -0.0065497129 0 1889300 -0.0065497299 -0.0065497299 -5.0509737e-06 -1.5798932e-06 -1.0680933e-05 -2.8920947e-06 -0.0065497299 0 1889400 -0.0065497463 -0.0065497463 -4.9205476e-06 -1.5487232e-06 -1.04847e-05 -2.7282198e-06 -0.0065497463 0 1889500 -0.0065497622 -0.0065497622 -4.7946983e-06 -1.5141189e-06 -1.0295051e-05 -2.5749247e-06 -0.0065497622 0 1889600 -0.0065497775 -0.0065497775 -4.6732281e-06 -1.480601e-06 -1.0109235e-05 -2.4298483e-06 -0.0065497775 0 1889700 -0.0065497924 -0.0065497924 -4.5559528e-06 -1.448136e-06 -9.9271655e-06 -2.2925571e-06 -0.0065497924 0 1889800 -0.0065498067 -0.0065498067 -4.4426972e-06 -1.4166816e-06 -9.7487685e-06 -2.1626415e-06 -0.0065498067 0 1889900 -0.0065498206 -0.0065498206 -4.3332943e-06 -1.3861978e-06 -9.5739714e-06 -2.0397136e-06 -0.0065498206 0 1890000 -0.0065498341 -0.0065498341 -4.2275852e-06 -1.3566465e-06 -9.4027031e-06 -1.9234058e-06 -0.0065498341 0 1890100 -0.0065498471 -0.0065498471 -4.1254183e-06 -1.3279912e-06 -9.2348938e-06 -1.81337e-06 -0.0065498471 0 1890200 -0.0065498598 -0.0065498598 -4.0266495e-06 -1.3001974e-06 -9.0704749e-06 -1.7092761e-06 -0.0065498598 0 1890300 -0.006549872 -0.006549872 -3.931141e-06 -1.273232e-06 -8.9093795e-06 -1.6108115e-06 -0.006549872 0 1890400 -0.0065498839 -0.0065498839 -3.8387617e-06 -1.2470635e-06 -8.7515416e-06 -1.5176801e-06 -0.0065498839 0 1890500 -0.0065498954 -0.0065498954 -3.7493866e-06 -1.2216619e-06 -8.5968968e-06 -1.4296011e-06 -0.0065498954 0 1890600 -0.0065499065 -0.0065499065 -3.6628962e-06 -1.1969985e-06 -8.4453816e-06 -1.3463086e-06 -0.0065499065 0 1890700 -0.0065499174 -0.0065499174 -3.5791767e-06 -1.173046e-06 -8.2969338e-06 -1.2675504e-06 -0.0065499174 0 1890800 -0.0065499279 -0.0065499279 -3.4981194e-06 -1.1497782e-06 -8.1514924e-06 -1.1930877e-06 -0.0065499279 0 1890900 -0.0065499381 -0.0065499381 -3.4196206e-06 -1.1271702e-06 -8.0089975e-06 -1.1226941e-06 -0.0065499381 0 1891000 -0.0065499481 -0.0065499481 -3.3435811e-06 -1.1051981e-06 -7.8693902e-06 -1.0561549e-06 -0.0065499481 0 1891100 -0.0065499577 -0.0065499577 -3.2699063e-06 -1.0838392e-06 -7.7326129e-06 -9.9326682e-07 -0.0065499577 0 1891200 -0.0065499671 -0.0065499671 -3.1985058e-06 -1.0630715e-06 -7.5986088e-06 -9.3383702e-07 -0.0065499671 0 1891300 -0.0065499763 -0.0065499763 -3.1292932e-06 -1.0428743e-06 -7.4673223e-06 -8.7768282e-07 -0.0065499763 0 1891400 -0.0065499852 -0.0065499852 -3.0621858e-06 -1.0232276e-06 -7.3386987e-06 -8.2463104e-07 -0.0065499852 0 1891500 -0.0065499938 -0.0065499938 -2.9971047e-06 -1.0041122e-06 -7.2126844e-06 -7.7451752e-07 -0.0065499938 0 1891600 -0.0065500023 -0.0065500023 -2.9339744e-06 -9.8550992e-07 -7.0892267e-06 -7.2718665e-07 -0.0065500023 0 1891700 -0.0065500105 -0.0065500105 -2.8727227e-06 -9.6740312e-07 -6.9682739e-06 -6.8249094e-07 -0.0065500105 0 1891800 -0.0065500185 -0.0065500185 -2.8132803e-06 -9.4977502e-07 -6.8497752e-06 -6.402906e-07 -0.0065500185 0 1891900 -0.0065500263 -0.0065500263 -2.7555811e-06 -9.3260951e-07 -6.7336808e-06 -6.0045312e-07 -0.0065500263 0 1892000 -0.0065500339 -0.0065500339 -2.6995619e-06 -9.1589114e-07 -6.6199417e-06 -5.6285283e-07 -0.0065500339 0 1892100 -0.0065500414 -0.0065500414 -2.6451619e-06 -8.9960509e-07 -6.5085098e-06 -5.2737072e-07 -0.0065500414 0 1892200 -0.0065500486 -0.0065500486 -2.5923231e-06 -8.8373716e-07 -6.3993381e-06 -4.9389389e-07 -0.0065500486 0 1892300 -0.0065500557 -0.0065500557 -2.5409898e-06 -8.6827368e-07 -6.2923802e-06 -4.6231537e-07 -0.0065500557 0 1892400 -0.0065500626 -0.0065500626 -2.4911087e-06 -8.5320155e-07 -6.1875907e-06 -4.3253374e-07 -0.0065500626 0 1892500 -0.0065500694 -0.0065500694 -2.4426287e-06 -8.3850816e-07 -6.084925e-06 -4.0445286e-07 -0.0065500694 0 1892600 -0.006550076 -0.006550076 -2.3955008e-06 -8.2418146e-07 -5.9843394e-06 -3.7798166e-07 -0.006550076 0 1892700 -0.0065500824 -0.0065500824 -2.3496781e-06 -8.1020979e-07 -5.8857908e-06 -3.5303373e-07 -0.0065500824 0 1892800 -0.0065500887 -0.0065500887 -2.3051155e-06 -7.96582e-07 -5.7892372e-06 -3.2952725e-07 -0.0065500887 0 1892900 -0.0065500949 -0.0065500949 -2.2617697e-06 -7.8328733e-07 -5.6946372e-06 -3.073846e-07 -0.0065500949 0 1893000 -0.006550101 -0.006550101 -2.2195993e-06 -7.7031545e-07 -5.6019502e-06 -2.8653226e-07 -0.006550101 0 1893100 -0.0065501069 -0.0065501069 -2.1785645e-06 -7.5765643e-07 -5.5111365e-06 -2.6690054e-07 -0.0065501069 0 1893200 -0.0065501127 -0.0065501127 -2.138627e-06 -7.4530068e-07 -5.4221569e-06 -2.4842338e-07 -0.0065501127 0 1893300 -0.0065501183 -0.0065501183 -2.0997502e-06 -7.3323901e-07 -5.3349733e-06 -2.3103816e-07 -0.0065501183 0 1893400 -0.0065501239 -0.0065501239 -2.0618987e-06 -7.2146252e-07 -5.249548e-06 -2.1468558e-07 -0.0065501239 0 1893500 -0.0065501293 -0.0065501293 -2.0250388e-06 -7.0996267e-07 -5.1658442e-06 -1.993094e-07 -0.0065501293 0 1893600 -0.0065501346 -0.0065501346 -1.9891378e-06 -6.9873124e-07 -5.0838258e-06 -1.8485634e-07 -0.0065501346 0 1893700 -0.0065501399 -0.0065501399 -1.9541645e-06 -6.8776028e-07 -5.0034574e-06 -1.7127591e-07 -0.0065501399 0 1893800 -0.006550145 -0.006550145 -1.9200889e-06 -6.7704215e-07 -4.9247042e-06 -1.5852029e-07 -0.006550145 0 1893900 -0.00655015 -0.00655015 -1.886882e-06 -6.6656947e-07 -4.8475323e-06 -1.4654412e-07 -0.00655015 0 1894000 -0.0065501549 -0.0065501549 -1.8545159e-06 -6.5633511e-07 -4.7719082e-06 -1.3530448e-07 -0.0065501549 0 1894100 -0.0065501598 -0.0065501598 -1.822964e-06 -6.4633221e-07 -4.6977992e-06 -1.2476065e-07 -0.0065501598 0 1894200 -0.0065501645 -0.0065501645 -1.7922005e-06 -6.3655416e-07 -4.6251732e-06 -1.148741e-07 -0.0065501645 0 1894300 -0.0065501692 -0.0065501692 -1.7622006e-06 -6.2699454e-07 -4.5539989e-06 -1.056083e-07 -0.0065501692 0 1894400 -0.0065501738 -0.0065501738 -1.7329404e-06 -6.1764719e-07 -4.4842454e-06 -9.6928665e-08 -0.0065501738 0 1894500 -0.0065501783 -0.0065501783 -1.704397e-06 -6.0850614e-07 -4.4158825e-06 -8.8802405e-08 -0.0065501783 0 1894600 -0.0065501827 -0.0065501827 -1.6765483e-06 -5.9956564e-07 -4.3488807e-06 -8.1198508e-08 -0.0065501827 0 1894700 -0.006550187 -0.006550187 -1.6493729e-06 -5.908201e-07 -4.2832111e-06 -7.4087548e-08 -0.006550187 0 1894800 -0.0065501913 -0.0065501913 -1.6228503e-06 -5.8226416e-07 -4.2188452e-06 -6.7441721e-08 -0.0065501913 0 1894900 -0.0065501955 -0.0065501955 -1.5969608e-06 -5.7389263e-07 -4.1557552e-06 -6.1234644e-08 -0.0065501955 0 1895000 -0.0065501997 -0.0065501997 -1.5716852e-06 -5.6570045e-07 -4.0939139e-06 -5.5441347e-08 -0.0065501997 0 1895100 -0.0065502037 -0.0065502037 -1.5470052e-06 -5.5768278e-07 -4.0332946e-06 -5.0038192e-08 -0.0065502037 0 1895200 -0.0065502077 -0.0065502077 -1.522903e-06 -5.4983491e-07 -3.9738712e-06 -4.5002822e-08 -0.0065502077 0 1895300 -0.0065502116 -0.0065502116 -1.4993615e-06 -5.421523e-07 -3.9156181e-06 -4.0314036e-08 -0.0065502116 0 1895400 -0.0065502155 -0.0065502155 -1.4763642e-06 -5.3463053e-07 -3.8585102e-06 -3.5951781e-08 -0.0065502155 0 1895500 -0.0065502193 -0.0065502193 -1.4538952e-06 -5.2726534e-07 -3.8025231e-06 -3.189709e-08 -0.0065502193 0 1895600 -0.0065502231 -0.0065502231 -1.4319391e-06 -5.200526e-07 -3.7476327e-06 -2.8131983e-08 -0.0065502231 0 1895700 -0.0065502268 -0.0065502268 -1.4104811e-06 -5.1298834e-07 -3.6938154e-06 -2.463947e-08 -0.0065502268 0 1895800 -0.0065502304 -0.0065502304 -1.3895068e-06 -5.0606865e-07 -3.6410483e-06 -2.1403477e-08 -0.0065502304 0 1895900 -0.006550234 -0.006550234 -1.3690025e-06 -4.9928982e-07 -3.5893088e-06 -1.8408768e-08 -0.006550234 0 1896000 -0.0065502375 -0.0065502375 -1.3489547e-06 -4.9264817e-07 -3.5385749e-06 -1.564095e-08 -0.0065502375 0 1896100 -0.006550241 -0.006550241 -1.3293505e-06 -4.8614023e-07 -3.4888249e-06 -1.3086424e-08 -0.006550241 0 1896200 -0.0065502444 -0.0065502444 -1.3101775e-06 -4.7976256e-07 -3.4400378e-06 -1.0732301e-08 -0.0065502444 0 1896300 -0.0065502478 -0.0065502478 -1.2914237e-06 -4.7351186e-07 -3.3921927e-06 -8.5663943e-09 -0.0065502478 0 1896400 -0.0065502512 -0.0065502512 -1.2730772e-06 -4.6738491e-07 -3.3452696e-06 -6.5771906e-09 -0.0065502512 0 1896500 -0.0065502545 -0.0065502545 -1.255127e-06 -4.6137861e-07 -3.2992485e-06 -4.7538096e-09 -0.0065502545 0 1896600 -0.0065502577 -0.0065502577 -1.237562e-06 -4.5548994e-07 -3.2541101e-06 -3.0859809e-09 -0.0065502577 0 1896700 -0.0065502609 -0.0065502609 -1.2203718e-06 -4.4971598e-07 -3.2098354e-06 -1.5639415e-09 -0.0065502609 0 1896800 -0.0065502641 -0.0065502641 -1.2035461e-06 -4.4405386e-07 -3.1664059e-06 -1.7853007e-10 -0.0065502641 0 1896900 -0.0065502672 -0.0065502672 -1.1870751e-06 -4.3850086e-07 -3.1238034e-06 1.0789512e-09 -0.0065502672 0 1897000 -0.0065502702 -0.0065502702 -1.1709492e-06 -4.330543e-07 -3.08201e-06 2.2166945e-09 -0.0065502702 0 1897100 -0.0065502733 -0.0065502733 -1.1551592e-06 -4.2771155e-07 -3.0410085e-06 3.2424399e-09 -0.0065502733 0 1897200 -0.0065502763 -0.0065502763 -1.1396962e-06 -4.2247012e-07 -3.0007819e-06 4.1635227e-09 -0.0065502763 0 1897300 -0.0065502792 -0.0065502792 -1.1245514e-06 -4.1732755e-07 -2.9613134e-06 4.9868273e-09 -0.0065502792 0 1897400 -0.0065502821 -0.0065502821 -1.1097165e-06 -4.1228145e-07 -2.9225869e-06 5.7189029e-09 -0.0065502821 0 1897500 -0.006550285 -0.006550285 -1.0951833e-06 -4.0732952e-07 -2.8845863e-06 6.3658508e-09 -0.006550285 0 1897600 -0.0065502879 -0.0065502879 -1.0809441e-06 -4.0246952e-07 -2.8472962e-06 6.9335125e-09 -0.0065502879 0 1897700 -0.0065502907 -0.0065502907 -1.0669911e-06 -3.9769927e-07 -2.8107013e-06 7.4273628e-09 -0.0065502907 0 1897800 -0.0065502935 -0.0065502935 -1.0533169e-06 -3.9301661e-07 -2.7747867e-06 7.8525468e-09 -0.0065502935 0 1897900 -0.0065502962 -0.0065502962 -1.0399145e-06 -3.8841954e-07 -2.7395378e-06 8.2139331e-09 -0.0065502962 0 1898000 -0.0065502989 -0.0065502989 -1.0267768e-06 -3.8390601e-07 -2.7049404e-06 8.5161282e-09 -0.0065502989 0 1898100 -0.0065503016 -0.0065503016 -1.0138971e-06 -3.794741e-07 -2.6709806e-06 8.7634365e-09 -0.0065503016 0 1898200 -0.0065503042 -0.0065503042 -1.0012689e-06 -3.7512189e-07 -2.6376448e-06 8.9599344e-09 -0.0065503042 0 1898300 -0.0065503069 -0.0065503069 -9.8888588e-07 -3.7084757e-07 -2.6049195e-06 9.1094613e-09 -0.0065503069 0 1898400 -0.0065503094 -0.0065503094 -9.7674185e-07 -3.6664931e-07 -2.5727919e-06 9.2156261e-09 -0.0065503094 0 1898500 -0.006550312 -0.006550312 -9.6483088e-07 -3.6252539e-07 -2.5412491e-06 9.2818261e-09 -0.006550312 0 1898600 -0.0065503145 -0.0065503145 -9.5314717e-07 -3.5847413e-07 -2.5102786e-06 9.3112532e-09 -0.0065503145 0 1898700 -0.006550317 -0.006550317 -9.4168513e-07 -3.5449385e-07 -2.4798684e-06 9.3069055e-09 -0.006550317 0 1898800 -0.0065503195 -0.0065503195 -9.3043928e-07 -3.5058295e-07 -2.4500065e-06 9.2716371e-09 -0.0065503195 0 1898900 -0.0065503219 -0.0065503219 -9.1940435e-07 -3.4673987e-07 -2.4206813e-06 9.2080749e-09 -0.0065503219 0 1899000 -0.0065503244 -0.0065503244 -9.0857521e-07 -3.429631e-07 -2.3918813e-06 9.1187291e-09 -0.0065503244 0 1899094 -0.0065503266 -0.0065503266 -8.9857899e-07 -3.3947205e-07 -2.3652782e-06 9.0133247e-09 -0.0065503266 0 Loop time of 43.6435 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654967785724 -0.0065503265906 -0.00655032661441 Force two-norm initial, final = 5.43083e-05 4.87881e-06 Force max component initial, final = 5.2574e-05 1.17006e-06 Final line search alpha, max atom move = 1 1.17006e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.199 | 39.199 | 39.199 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0313 | 1.0313 | 1.0313 | 0.0 | 2.36 Output | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 0.01 Modify | 0.031248 | 0.031248 | 0.031248 | 0.0 | 0.07 Other | | 3.379 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899094 -0.0065545384 -0.0065545384 -0.0060385193 0.00065193511 0.00075043264 -0.019517926 -0.0065545384 0 1899100 -0.0065545497 -0.0065545497 -0.002560837 0.0016940271 0.0017048656 -0.011081404 -0.0065545497 0 1899200 -0.0065545749 -0.0065545749 -5.01344e-06 2.5795026e-06 -9.5852427e-06 -8.0345798e-06 -0.0065545749 0 1899300 -0.0065545937 -0.0065545937 -4.8785338e-06 1.008833e-07 -1.0881149e-05 -3.8553361e-06 -0.0065545937 0 1899400 -0.0065546119 -0.0065546119 -4.7532223e-06 1.0536215e-07 -1.0689624e-05 -3.6754055e-06 -0.0065546119 0 1899500 -0.0065546296 -0.0065546296 -4.632362e-06 1.1173028e-07 -1.0502486e-05 -3.5063306e-06 -0.0065546296 0 1899600 -0.0065546467 -0.0065546467 -4.5157606e-06 1.1748783e-07 -1.0319019e-05 -3.3457511e-06 -0.0065546467 0 1899700 -0.0065546633 -0.0065546633 -4.4032378e-06 1.226687e-07 -1.0139148e-05 -3.1932337e-06 -0.0065546633 0 1899800 -0.0065546793 -0.0065546793 -4.2946216e-06 1.2730952e-07 -9.9628059e-06 -3.0483685e-06 -0.0065546793 0 1899900 -0.0065546949 -0.0065546949 -4.1897484e-06 1.3144482e-07 -9.7899234e-06 -2.9107668e-06 -0.0065546949 0 1900000 -0.00655471 -0.00655471 -4.0884624e-06 1.3510715e-07 -9.6204347e-06 -2.7800598e-06 -0.00655471 0 1900100 -0.0065547246 -0.0065547246 -3.990615e-06 1.3832719e-07 -9.4542748e-06 -2.6558976e-06 -0.0065547246 0 1900200 -0.0065547388 -0.0065547388 -3.8960648e-06 1.4113386e-07 -9.2913799e-06 -2.5379484e-06 -0.0065547388 0 1900300 -0.0065547526 -0.0065547526 -3.8046768e-06 1.4355443e-07 -9.1316876e-06 -2.4258972e-06 -0.0065547526 0 1900400 -0.006554766 -0.006554766 -3.7163224e-06 1.4561459e-07 -8.9751364e-06 -2.3194454e-06 -0.006554766 0 1900500 -0.006554779 -0.006554779 -3.630879e-06 1.4733853e-07 -8.8216661e-06 -2.2183094e-06 -0.006554779 0 1900600 -0.0065547917 -0.0065547917 -3.5482295e-06 1.4874906e-07 -8.6712176e-06 -2.1222201e-06 -0.0065547917 0 1900700 -0.006554804 -0.006554804 -3.4682624e-06 1.4986771e-07 -8.5237326e-06 -2.0309224e-06 -0.006554804 0 1900800 -0.006554816 -0.006554816 -3.3908711e-06 1.5071469e-07 -8.3791542e-06 -1.9441739e-06 -0.006554816 0 1900900 -0.0065548277 -0.0065548277 -3.315954e-06 1.5130904e-07 -8.2374263e-06 -1.8617446e-06 -0.0065548277 0 1901000 -0.006554839 -0.006554839 -3.2434138e-06 1.5166878e-07 -8.098494e-06 -1.7834163e-06 -0.006554839 0 1901100 -0.0065548501 -0.0065548501 -3.173158e-06 1.5181078e-07 -7.962303e-06 -1.7089819e-06 -0.0065548501 0 1901200 -0.0065548608 -0.0065548608 -3.105098e-06 1.5175098e-07 -7.8288003e-06 -1.6382447e-06 -0.0065548608 0 1901300 -0.0065548713 -0.0065548713 -3.0391491e-06 1.5150433e-07 -7.6979336e-06 -1.571018e-06 -0.0065548713 0 1901400 -0.0065548816 -0.0065548816 -2.9752305e-06 1.5108495e-07 -7.5696517e-06 -1.5071247e-06 -0.0065548816 0 1901500 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-0.0065549714 -0.0065549714 -2.4322629e-06 1.3995193e-07 -6.4183304e-06 -1.0184102e-06 -0.0065549714 0 1902500 -0.0065549794 -0.0065549794 -2.3862477e-06 1.3835455e-07 -6.3153407e-06 -9.8175699e-07 -0.0065549794 0 1902600 -0.0065549871 -0.0065549871 -2.341527e-06 1.3670015e-07 -6.214386e-06 -9.468952e-07 -0.0065549871 0 1902700 -0.0065549947 -0.0065549947 -2.2980551e-06 1.3499494e-07 -6.1154255e-06 -9.137346e-07 -0.0065549947 0 1902800 -0.0065550021 -0.0065550021 -2.2557879e-06 1.3324477e-07 -6.0184191e-06 -8.8218941e-07 -0.0065550021 0 1902900 -0.0065550094 -0.0065550094 -2.2146836e-06 1.3145508e-07 -5.9233276e-06 -8.5217821e-07 -0.0065550094 0 1903000 -0.0065550165 -0.0065550165 -2.1747017e-06 1.2963098e-07 -5.8301124e-06 -8.2362364e-07 -0.0065550165 0 1903100 -0.0065550235 -0.0065550235 -2.1358036e-06 1.2777725e-07 -5.7387357e-06 -7.9645229e-07 -0.0065550235 0 1903200 -0.0065550304 -0.0065550304 -2.0979521e-06 1.2589833e-07 -5.6491601e-06 -7.705944e-07 -0.0065550304 0 1903300 -0.0065550371 -0.0065550371 -2.0611116e-06 1.2399836e-07 -5.5613493e-06 -7.4598374e-07 -0.0065550371 0 1903400 -0.0065550437 -0.0065550437 -2.0252479e-06 1.2208128e-07 -5.4752674e-06 -7.2255743e-07 -0.0065550437 0 1903500 -0.0065550502 -0.0065550502 -1.9903281e-06 1.2015065e-07 -5.3908792e-06 -7.0025571e-07 -0.0065550502 0 1903600 -0.0065550565 -0.0065550565 -1.9563208e-06 1.1820985e-07 -5.3081503e-06 -6.7902188e-07 -0.0065550565 0 1903700 -0.0065550628 -0.0065550628 -1.9231956e-06 1.16262e-07 -5.2270466e-06 -6.5880208e-07 -0.0065550628 0 1903800 -0.0065550689 -0.0065550689 -1.8909234e-06 1.1431006e-07 -5.1475351e-06 -6.3954513e-07 -0.0065550689 0 1903900 -0.0065550749 -0.0065550749 -1.8594763e-06 1.1235666e-07 -5.0695831e-06 -6.2120246e-07 -0.0065550749 0 1904000 -0.0065550808 -0.0065550808 -1.8288274e-06 1.1040436e-07 -4.9931585e-06 -6.0372793e-07 -0.0065550808 0 1904100 -0.0065550867 -0.0065550867 -1.7989508e-06 1.0845545e-07 -4.91823e-06 -5.8707773e-07 -0.0065550867 0 1904200 -0.0065550924 -0.0065550924 -1.7698216e-06 1.0651209e-07 -4.8447668e-06 -5.7121023e-07 -0.0065550924 0 1904300 -0.006555098 -0.006555098 -1.7414161e-06 1.0457625e-07 -4.7727387e-06 -5.5608595e-07 -0.006555098 0 1904400 -0.0065551035 -0.0065551035 -1.7137112e-06 1.0264977e-07 -4.7021161e-06 -5.4166733e-07 -0.0065551035 0 1904500 -0.006555109 -0.006555109 -1.6866848e-06 1.0073433e-07 -4.6328699e-06 -5.2791876e-07 -0.006555109 0 1904600 -0.0065551143 -0.0065551143 -1.6603155e-06 9.8831458e-08 -4.5649716e-06 -5.148064e-07 -0.0065551143 0 1904700 -0.0065551196 -0.0065551196 -1.6345829e-06 9.6942594e-08 -4.4983932e-06 -5.022981e-07 -0.0065551196 0 1904800 -0.0065551248 -0.0065551248 -1.6094673e-06 9.506902e-08 -4.4331076e-06 -4.9036334e-07 -0.0065551248 0 1904900 -0.0065551299 -0.0065551299 -1.5849496e-06 9.3211923e-08 -4.3690876e-06 -4.7897314e-07 -0.0065551299 0 1905000 -0.0065551349 -0.0065551349 -1.5610116e-06 9.1372381e-08 -4.3063071e-06 -4.681e-07 -0.0065551349 0 1905100 -0.0065551398 -0.0065551398 -1.5376355e-06 8.9551363e-08 -4.2447402e-06 -4.5771778e-07 -0.0065551398 0 1905200 -0.0065551447 -0.0065551447 -1.5148045e-06 8.7749753e-08 -4.1843617e-06 -4.4780164e-07 -0.0065551447 0 1905300 -0.0065551495 -0.0065551495 -1.4925021e-06 8.5968353e-08 -4.1251467e-06 -4.3832804e-07 -0.0065551495 0 1905400 -0.0065551542 -0.0065551542 -1.4707126e-06 8.420785e-08 -4.067071e-06 -4.2927461e-07 -0.0065551542 0 1905500 -0.0065551589 -0.0065551589 -1.4494206e-06 8.24689e-08 -4.0101107e-06 -4.2062009e-07 -0.0065551589 0 1905600 -0.0065551635 -0.0065551635 -1.4286116e-06 8.0752052e-08 -3.9542426e-06 -4.1234432e-07 -0.0065551635 0 1905700 -0.0065551681 -0.0065551681 -1.4082714e-06 7.9057806e-08 -3.8994439e-06 -4.0442814e-07 -0.0065551681 0 1905800 -0.0065551725 -0.0065551725 -1.3883863e-06 7.7386586e-08 -3.845692e-06 -3.9685336e-07 -0.0065551725 0 1905900 -0.0065551769 -0.0065551769 -1.368943e-06 7.5738763e-08 -3.7929651e-06 -3.8960271e-07 -0.0065551769 0 1906000 -0.0065551813 -0.0065551813 -1.349929e-06 7.4114639e-08 -3.7412417e-06 -3.826598e-07 -0.0065551813 0 1906100 -0.0065551856 -0.0065551856 -1.3313318e-06 7.2514497e-08 -3.6905007e-06 -3.7600906e-07 -0.0065551856 0 1906200 -0.0065551898 -0.0065551898 -1.3131396e-06 7.0938534e-08 -3.6407216e-06 -3.6963574e-07 -0.0065551898 0 1906300 -0.006555194 -0.006555194 -1.295341e-06 6.9386921e-08 -3.5918842e-06 -3.6352576e-07 -0.006555194 0 1906400 -0.0065551981 -0.0065551981 -1.2779249e-06 6.7859793e-08 -3.5439686e-06 -3.5766586e-07 -0.0065551981 0 1906500 -0.0065552022 -0.0065552022 -1.2608806e-06 6.6357231e-08 -3.4969556e-06 -3.5204335e-07 -0.0065552022 0 1906600 -0.0065552063 -0.0065552063 -1.2441977e-06 6.487929e-08 -3.4508261e-06 -3.4664624e-07 -0.0065552063 0 1906700 -0.0065552102 -0.0065552102 -1.2278663e-06 6.3425982e-08 -3.4055617e-06 -3.4146313e-07 -0.0065552102 0 1906800 -0.0065552142 -0.0065552142 -1.2118766e-06 6.19973e-08 -3.361144e-06 -3.3648322e-07 -0.0065552142 0 1906900 -0.006555218 -0.006555218 -1.1962195e-06 6.0593188e-08 -3.3175554e-06 -3.3169624e-07 -0.006555218 0 1907000 -0.0065552219 -0.0065552219 -1.1808858e-06 5.9213586e-08 -3.2747784e-06 -3.2709244e-07 -0.0065552219 0 1907100 -0.0065552257 -0.0065552257 -1.1658667e-06 5.7858398e-08 -3.232796e-06 -3.2266257e-07 -0.0065552257 0 1907200 -0.0065552294 -0.0065552294 -1.1511539e-06 5.6527506e-08 -3.1915914e-06 -3.1839786e-07 -0.0065552294 0 1907300 -0.0065552331 -0.0065552331 -1.1367392e-06 5.5220771e-08 -3.1511483e-06 -3.1428996e-07 -0.0065552331 0 1907400 -0.0065552368 -0.0065552368 -1.1226145e-06 5.3938038e-08 -3.1114507e-06 -3.1033097e-07 -0.0065552368 0 1907500 -0.0065552404 -0.0065552404 -1.1087724e-06 5.2679133e-08 -3.072483e-06 -3.0651341e-07 -0.0065552404 0 1907600 -0.0065552439 -0.0065552439 -1.0952053e-06 5.1443868e-08 -3.0342298e-06 -3.0283014e-07 -0.0065552439 0 1907700 -0.0065552475 -0.0065552475 -1.0819062e-06 5.0232022e-08 -2.9966761e-06 -2.9927441e-07 -0.0065552475 0 1907800 -0.006555251 -0.006555251 -1.0688679e-06 4.9043385e-08 -2.9598073e-06 -2.9583978e-07 -0.006555251 0 1907900 -0.0065552544 -0.0065552544 -1.0560838e-06 4.787772e-08 -2.9236089e-06 -2.9252021e-07 -0.0065552544 0 1908000 -0.0065552578 -0.0065552578 -1.0435474e-06 4.6734794e-08 -2.888067e-06 -2.893099e-07 -0.0065552578 0 1908100 -0.0065552612 -0.0065552612 -1.0312523e-06 4.5614339e-08 -2.8531678e-06 -2.8620339e-07 -0.0065552612 0 1908200 -0.0065552646 -0.0065552646 -1.0191924e-06 4.4516109e-08 -2.8188977e-06 -2.8319547e-07 -0.0065552646 0 1908300 -0.0065552679 -0.0065552679 -1.0073617e-06 4.3439824e-08 -2.7852437e-06 -2.8028121e-07 -0.0065552679 0 1908400 -0.0065552712 -0.0065552712 -9.9575453e-07 4.2385211e-08 -2.7521928e-06 -2.7745595e-07 -0.0065552712 0 1908500 -0.0065552744 -0.0065552744 -9.8436525e-07 4.1351993e-08 -2.7197325e-06 -2.7471523e-07 -0.0065552744 0 1908600 -0.0065552776 -0.0065552776 -9.7318845e-07 4.0339871e-08 -2.6878504e-06 -2.7205487e-07 -0.0065552776 0 1908700 -0.0065552808 -0.0065552808 -9.6221889e-07 3.9348562e-08 -2.6565343e-06 -2.6947088e-07 -0.0065552808 0 1908800 -0.0065552839 -0.0065552839 -9.5145144e-07 3.8377758e-08 -2.6257726e-06 -2.6695945e-07 -0.0065552839 0 1908900 -0.006555287 -0.006555287 -9.4088118e-07 3.7427164e-08 -2.5955537e-06 -2.6451702e-07 -0.006555287 0 1909000 -0.0065552901 -0.0065552901 -9.3050329e-07 3.6496488e-08 -2.5658662e-06 -2.6214017e-07 -0.0065552901 0 1909094 -0.006555293 -0.006555293 -9.2091931e-07 3.5639532e-08 -2.5384346e-06 -2.5996284e-07 -0.006555293 0 Loop time of 43.6059 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655453840504 -0.00655529295077 -0.00655529298113 Force two-norm initial, final = 5.35496e-05 5.50995e-06 Force max component initial, final = 5.16091e-05 1.30916e-06 Final line search alpha, max atom move = 1 1.30916e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.809 | 39.809 | 39.809 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92981 | 0.92981 | 0.92981 | 0.0 | 2.13 Output | 0.023664 | 0.023664 | 0.023664 | 0.0 | 0.05 Modify | 0.05162 | 0.05162 | 0.05162 | 0.0 | 0.12 Other | | 2.791 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909094 -0.0065593631 -0.0065593631 -0.0057308072 0.00014518947 0.0014617356 -0.018799347 -0.0065593631 0 1909100 -0.0065593738 -0.0065593738 -0.0024272234 0.0012759533 0.0021383404 -0.010695964 -0.0065593738 0 1909200 -0.0065593991 -0.0065593991 -4.4977196e-06 3.0415908e-06 -7.946878e-06 -8.5878715e-06 -0.0065593991 0 1909300 -0.0065594184 -0.0065594184 -4.3791679e-06 1.696869e-06 -1.035184e-05 -4.4825323e-06 -0.0065594184 0 1909400 -0.0065594371 -0.0065594371 -4.26742e-06 1.6778085e-06 -1.0176425e-05 -4.3036429e-06 -0.0065594371 0 1909500 -0.0065594552 -0.0065594552 -4.1597029e-06 1.6580169e-06 -1.0002103e-05 -4.135023e-06 -0.0065594552 0 1909600 -0.0065594729 -0.0065594729 -4.0558434e-06 1.638069e-06 -9.8311611e-06 -3.9744382e-06 -0.0065594729 0 1909700 -0.0065594899 -0.0065594899 -3.9556765e-06 1.618e-06 -9.6635405e-06 -3.8214889e-06 -0.0065594899 0 1909800 -0.0065595065 -0.0065595065 -3.8590448e-06 1.5978397e-06 -9.4991772e-06 -3.6757968e-06 -0.0065595065 0 1909900 -0.0065595227 -0.0065595227 -3.7657985e-06 1.5776159e-06 -9.3380087e-06 -3.5370026e-06 -0.0065595227 0 1910000 -0.0065595383 -0.0065595383 -3.675795e-06 1.5573543e-06 -9.179974e-06 -3.4047652e-06 -0.0065595383 0 1910100 -0.0065595536 -0.0065595536 -3.5888983e-06 1.5370789e-06 -9.0250133e-06 -3.2787606e-06 -0.0065595536 0 1910200 -0.0065595684 -0.0065595684 -3.5049791e-06 1.5168121e-06 -8.8730678e-06 -3.1586815e-06 -0.0065595684 0 1910300 -0.0065595828 -0.0065595828 -3.4239137e-06 1.4965745e-06 -8.72408e-06 -3.0442357e-06 -0.0065595828 0 1910400 -0.0065595968 -0.0065595968 -3.3455846e-06 1.4763854e-06 -8.5779932e-06 -2.935146e-06 -0.0065595968 0 1910500 -0.0065596105 -0.0065596105 -3.2698795e-06 1.4562626e-06 -8.4347522e-06 -2.8311491e-06 -0.0065596105 0 1910600 -0.0065596237 -0.0065596237 -3.1966915e-06 1.4362226e-06 -8.2943023e-06 -2.7319946e-06 -0.0065596237 0 1910700 -0.0065596367 -0.0065596367 -3.1259183e-06 1.4162804e-06 -8.1565902e-06 -2.6374452e-06 -0.0065596367 0 1910800 -0.0065596493 -0.0065596493 -3.0574627e-06 1.3964502e-06 -8.0215633e-06 -2.5472749e-06 -0.0065596493 0 1910900 -0.0065596616 -0.0065596616 -2.9912315e-06 1.3767449e-06 -7.8891701e-06 -2.4612695e-06 -0.0065596616 0 1911000 -0.0065596736 -0.0065596736 -2.9271363e-06 1.3571763e-06 -7.75936e-06 -2.3792251e-06 -0.0065596736 0 1911100 -0.0065596853 -0.0065596853 -2.8650921e-06 1.3377552e-06 -7.6320832e-06 -2.3009483e-06 -0.0065596853 0 1911200 -0.0065596968 -0.0065596968 -2.8050181e-06 1.3184916e-06 -7.507291e-06 -2.2262551e-06 -0.0065596968 0 1911300 -0.0065597079 -0.0065597079 -2.7468372e-06 1.2993946e-06 -7.3849353e-06 -2.1549708e-06 -0.0065597079 0 1911400 -0.0065597188 -0.0065597188 -2.6904753e-06 1.2804724e-06 -7.2649689e-06 -2.0869293e-06 -0.0065597188 0 1911500 -0.0065597295 -0.0065597295 -2.6358621e-06 1.2617324e-06 -7.1473457e-06 -2.0219729e-06 -0.0065597295 0 1911600 -0.0065597399 -0.0065597399 -2.5829301e-06 1.2431814e-06 -7.03202e-06 -1.9599516e-06 -0.0065597399 0 1911700 -0.0065597501 -0.0065597501 -2.5316148e-06 1.2248255e-06 -6.9189472e-06 -1.9007229e-06 -0.0065597501 0 1911800 -0.00655976 -0.00655976 -2.4818548e-06 1.20667e-06 -6.8080833e-06 -1.8441512e-06 -0.00655976 0 1911900 -0.0065597698 -0.0065597698 -2.4335911e-06 1.1887198e-06 -6.6993852e-06 -1.7901079e-06 -0.0065597698 0 1912000 -0.0065597793 -0.0065597793 -2.3867674e-06 1.1709791e-06 -6.5928106e-06 -1.7384706e-06 -0.0065597793 0 1912100 -0.0065597886 -0.0065597886 -2.3413296e-06 1.1534517e-06 -6.4883177e-06 -1.6891229e-06 -0.0065597886 0 1912200 -0.0065597977 -0.0065597977 -2.2972264e-06 1.1361407e-06 -6.3858656e-06 -1.6419543e-06 -0.0065597977 0 1912300 -0.0065598067 -0.0065598067 -2.2544083e-06 1.119049e-06 -6.2854143e-06 -1.5968596e-06 -0.0065598067 0 1912400 -0.0065598155 -0.0065598155 -2.2128281e-06 1.1021788e-06 -6.1869241e-06 -1.5537389e-06 -0.0065598155 0 1912500 -0.0065598241 -0.0065598241 -2.1724405e-06 1.0855322e-06 -6.0903564e-06 -1.5124972e-06 -0.0065598241 0 1912600 -0.0065598325 -0.0065598325 -2.1332022e-06 1.0691105e-06 -5.995673e-06 -1.4730441e-06 -0.0065598325 0 1912700 -0.0065598408 -0.0065598408 -2.0950717e-06 1.0529151e-06 -5.9028365e-06 -1.4352937e-06 -0.0065598408 0 1912800 -0.0065598489 -0.0065598489 -2.0580093e-06 1.0369467e-06 -5.8118103e-06 -1.3991643e-06 -0.0065598489 0 1912900 -0.0065598568 -0.0065598568 -2.0219768e-06 1.021206e-06 -5.7225581e-06 -1.3645784e-06 -0.0065598568 0 1913000 -0.0065598646 -0.0065598646 -1.9869379e-06 1.0056931e-06 -5.6350447e-06 -1.331462e-06 -0.0065598646 0 1913100 -0.0065598723 -0.0065598723 -1.9528573e-06 9.9040811e-07 -5.5492352e-06 -1.299745e-06 -0.0065598723 0 1913200 -0.0065598798 -0.0065598798 -1.9197017e-06 9.7535073e-07 -5.4650954e-06 -1.2693605e-06 -0.0065598798 0 1913300 -0.0065598872 -0.0065598872 -1.8874388e-06 9.6052048e-07 -5.3825919e-06 -1.240245e-06 -0.0065598872 0 1913400 -0.0065598945 -0.0065598945 -1.8560378e-06 9.4591666e-07 -5.3016917e-06 -1.2123382e-06 -0.0065598945 0 1913500 -0.0065599017 -0.0065599017 -1.8254689e-06 9.3153837e-07 -5.2223625e-06 -1.1855827e-06 -0.0065599017 0 1913600 -0.0065599087 -0.0065599087 -1.7957039e-06 9.1738454e-07 -5.1445727e-06 -1.1599237e-06 -0.0065599087 0 1913700 -0.0065599156 -0.0065599156 -1.7667155e-06 9.034539e-07 -5.068291e-06 -1.1353093e-06 -0.0065599156 0 1913800 -0.0065599224 -0.0065599224 -1.7384773e-06 8.8974506e-07 -4.993487e-06 -1.1116901e-06 -0.0065599224 0 1913900 -0.0065599291 -0.0065599291 -1.7109644e-06 8.7625647e-07 -4.9201307e-06 -1.089019e-06 -0.0065599291 0 1914000 -0.0065599357 -0.0065599357 -1.6841525e-06 8.6298644e-07 -4.8481926e-06 -1.0672514e-06 -0.0065599357 0 1914100 -0.0065599421 -0.0065599421 -1.6580185e-06 8.4993316e-07 -4.777644e-06 -1.0463448e-06 -0.0065599421 0 1914200 -0.0065599485 -0.0065599485 -1.6325401e-06 8.3709475e-07 -4.7084565e-06 -1.0262586e-06 -0.0065599485 0 1914300 -0.0065599548 -0.0065599548 -1.6076958e-06 8.2446917e-07 -4.6406023e-06 -1.0069543e-06 -0.0065599548 0 1914400 -0.006559961 -0.006559961 -1.5834651e-06 8.1205432e-07 -4.5740543e-06 -9.883954e-07 -0.006559961 0 1914500 -0.0065599671 -0.0065599671 -1.5598282e-06 7.9984803e-07 -4.5087856e-06 -9.7054697e-07 -0.0065599671 0 1914600 -0.0065599731 -0.0065599731 -1.536766e-06 7.8784804e-07 -4.4447702e-06 -9.5337585e-07 -0.0065599731 0 1914700 -0.006559979 -0.006559979 -1.5142603e-06 7.7605201e-07 -4.3819822e-06 -9.3685054e-07 -0.006559979 0 1914800 -0.0065599848 -0.0065599848 -1.4922933e-06 7.6445757e-07 -4.3203966e-06 -9.2094101e-07 -0.0065599848 0 1914900 -0.0065599906 -0.0065599906 -1.4708483e-06 7.5306229e-07 -4.2599885e-06 -9.0561869e-07 -0.0065599906 0 1915000 -0.0065599963 -0.0065599963 -1.4499089e-06 7.4186368e-07 -4.2007338e-06 -8.9085643e-07 -0.0065599963 0 1915100 -0.0065600019 -0.0065600019 -1.4294593e-06 7.3085923e-07 -4.1426087e-06 -8.7662837e-07 -0.0065600019 0 1915200 -0.0065600074 -0.0065600074 -1.4094845e-06 7.2004638e-07 -4.08559e-06 -8.629099e-07 -0.0065600074 0 1915300 -0.0065600128 -0.0065600128 -1.3899699e-06 7.0942253e-07 -4.0296548e-06 -8.4967761e-07 -0.0065600128 0 1915400 -0.0065600182 -0.0065600182 -1.3709016e-06 6.9898511e-07 -3.9747807e-06 -8.3690919e-07 -0.0065600182 0 1915500 -0.0065600235 -0.0065600235 -1.3522659e-06 6.8873147e-07 -3.9209458e-06 -8.2458348e-07 -0.0065600235 0 1915600 -0.0065600287 -0.0065600287 -1.33405e-06 6.7865898e-07 -3.8681287e-06 -8.1268026e-07 -0.0065600287 0 1915700 -0.0065600339 -0.0065600339 -1.3162412e-06 6.6876496e-07 -3.8163083e-06 -8.0118033e-07 -0.0065600339 0 1915800 -0.006560039 -0.006560039 -1.2988275e-06 6.590468e-07 -3.7654638e-06 -7.900654e-07 -0.006560039 0 1915900 -0.006560044 -0.006560044 -1.2817972e-06 6.495018e-07 -3.7155752e-06 -7.7931807e-07 -0.006560044 0 1916000 -0.006560049 -0.006560049 -1.265139e-06 6.4012731e-07 -3.6666226e-06 -7.6892176e-07 -0.006560049 0 1916100 -0.0065600539 -0.0065600539 -1.2488422e-06 6.3092067e-07 -3.6185866e-06 -7.588607e-07 -0.0065600539 0 1916200 -0.0065600588 -0.0065600588 -1.2328963e-06 6.2187921e-07 -3.5714482e-06 -7.491199e-07 -0.0065600588 0 1916300 -0.0065600636 -0.0065600636 -1.2172912e-06 6.1300031e-07 -3.5251888e-06 -7.3968505e-07 -0.0065600636 0 1916400 -0.0065600684 -0.0065600684 -1.2020171e-06 6.0428132e-07 -3.47979e-06 -7.3054253e-07 -0.0065600684 0 1916500 -0.006560073 -0.006560073 -1.1870646e-06 5.9571959e-07 -3.4352341e-06 -7.216794e-07 -0.006560073 0 1916600 -0.0065600777 -0.0065600777 -1.1724248e-06 5.8731255e-07 -3.3915035e-06 -7.1308331e-07 -0.0065600777 0 1916700 -0.0065600823 -0.0065600823 -1.1580887e-06 5.790576e-07 -3.3485811e-06 -7.0474251e-07 -0.0065600823 0 1916800 -0.0065600868 -0.0065600868 -1.1440479e-06 5.7095215e-07 -3.3064501e-06 -6.9664585e-07 -0.0065600868 0 1916900 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-0.0065601296 -0.0065601296 -1.0182125e-06 4.9757001e-07 -2.9252126e-06 -6.269949e-07 -0.0065601296 0 1917900 -0.0065601336 -0.0065601336 -1.0069362e-06 4.9094579e-07 -2.8907735e-06 -6.2098087e-07 -0.0065601336 0 1918000 -0.0065601376 -0.0065601376 -9.9587314e-07 4.8444208e-07 -2.8569497e-06 -6.1511178e-07 -0.0065601376 0 1918100 -0.0065601416 -0.0065601416 -9.850178e-07 4.7805663e-07 -2.8237284e-06 -6.0938167e-07 -0.0065601416 0 1918200 -0.0065601455 -0.0065601455 -9.7436488e-07 4.7178725e-07 -2.791097e-06 -6.0378488e-07 -0.0065601455 0 1918300 -0.0065601494 -0.0065601494 -9.6390923e-07 4.6563175e-07 -2.7590434e-06 -5.98316e-07 -0.0065601494 0 1918400 -0.0065601532 -0.0065601532 -9.5364585e-07 4.5958801e-07 -2.7275557e-06 -5.9296987e-07 -0.0065601532 0 1918500 -0.006560157 -0.006560157 -9.4356992e-07 4.5365392e-07 -2.6966221e-06 -5.8774161e-07 -0.006560157 0 1918600 -0.0065601608 -0.0065601608 -9.3367676e-07 4.4782739e-07 -2.6662312e-06 -5.8262652e-07 -0.0065601608 0 1918700 -0.0065601645 -0.0065601645 -9.2396182e-07 4.4210638e-07 -2.6363717e-06 -5.7762014e-07 -0.0065601645 0 1918800 -0.0065601682 -0.0065601682 -9.144207e-07 4.3648889e-07 -2.6070328e-06 -5.7271823e-07 -0.0065601682 0 1918900 -0.0065601719 -0.0065601719 -9.0504913e-07 4.3097292e-07 -2.5782036e-06 -5.679167e-07 -0.0065601719 0 1919000 -0.0065601755 -0.0065601755 -8.9584297e-07 4.2555655e-07 -2.5498737e-06 -5.6321173e-07 -0.0065601755 0 1919094 -0.0065601789 -0.0065601789 -8.8733643e-07 4.2055422e-07 -2.5236897e-06 -5.5887378e-07 -0.0065601789 0 Loop time of 43.6096 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655936313423 -0.00656017890161 -0.00656017893752 Force two-norm initial, final = 5.18161e-05 5.99246e-06 Force max component initial, final = 4.96826e-05 1.40219e-06 Final line search alpha, max atom move = 1 1.40219e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.281 | 39.281 | 39.281 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89175 | 0.89175 | 0.89175 | 0.0 | 2.04 Output | 0.003248 | 0.003248 | 0.003248 | 0.0 | 0.01 Modify | 0.088197 | 0.088197 | 0.088197 | 0.0 | 0.20 Other | | 3.346 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919094 -0.0065640928 -0.0065640928 -0.0054310675 -0.00092670017 0.0017907461 -0.017157248 -0.0065640928 0 1919100 -0.0065641019 -0.0065641019 -0.0022960988 0.00049172856 0.0023416203 -0.0097216453 -0.0065641019 0 1919200 -0.0065641249 -0.0065641249 -3.6991444e-06 2.5549281e-06 -5.3740144e-06 -8.2783468e-06 -0.0065641249 0 1919300 -0.006564143 -0.006564143 -3.6043149e-06 2.761297e-06 -9.0020969e-06 -4.5721448e-06 -0.006564143 0 1919400 -0.0065641606 -0.0065641606 -3.513219e-06 2.7274642e-06 -8.854346e-06 -4.4127753e-06 -0.0065641606 0 1919500 -0.0065641777 -0.0065641777 -3.425483e-06 2.6893813e-06 -8.7036276e-06 -4.2622027e-06 -0.0065641777 0 1919600 -0.0065641943 -0.0065641943 -3.3409633e-06 2.6515175e-06 -8.5558771e-06 -4.1185304e-06 -0.0065641943 0 1919700 -0.0065642104 -0.0065642104 -3.2595198e-06 2.6139095e-06 -8.411049e-06 -3.9814201e-06 -0.0065642104 0 1919800 -0.0065642261 -0.0065642261 -3.181019e-06 2.5765784e-06 -8.2690851e-06 -3.8505504e-06 -0.0065642261 0 1919900 -0.0065642414 -0.0065642414 -3.1053338e-06 2.5395435e-06 -8.1299282e-06 -3.7256166e-06 -0.0065642414 0 1920000 -0.0065642563 -0.0065642563 -3.0323431e-06 2.5028223e-06 -7.9935226e-06 -3.6063291e-06 -0.0065642563 0 1920100 -0.0065642708 -0.0065642708 -2.9619318e-06 2.4664308e-06 -7.8598134e-06 -3.4924129e-06 -0.0065642708 0 1920200 -0.0065642849 -0.0065642849 -2.8939902e-06 2.4303835e-06 -7.7287472e-06 -3.3836068e-06 -0.0065642849 0 1920300 -0.0065642987 -0.0065642987 -2.8284135e-06 2.3946936e-06 -7.6002714e-06 -3.2796627e-06 -0.0065642987 0 1920400 -0.0065643121 -0.0065643121 -2.7651022e-06 2.3593729e-06 -7.4743345e-06 -3.1803451e-06 -0.0065643121 0 1920500 -0.0065643252 -0.0065643252 -2.7039614e-06 2.3244321e-06 -7.3508862e-06 -3.0854299e-06 -0.0065643252 0 1920600 -0.0065643379 -0.0065643379 -2.6449004e-06 2.2898806e-06 -7.2298771e-06 -2.9947046e-06 -0.0065643379 0 1920700 -0.0065643504 -0.0065643504 -2.587833e-06 2.2557267e-06 -7.1112587e-06 -2.907967e-06 -0.0065643504 0 1920800 -0.0065643626 -0.0065643626 -2.5326769e-06 2.221978e-06 -6.9949834e-06 -2.8250252e-06 -0.0065643626 0 1920900 -0.0065643745 -0.0065643745 -2.4793535e-06 2.1886407e-06 -6.8810047e-06 -2.7456966e-06 -0.0065643745 0 1921000 -0.0065643861 -0.0065643861 -2.4277881e-06 2.1557205e-06 -6.7692768e-06 -2.6698078e-06 -0.0065643861 0 1921100 -0.0065643975 -0.0065643975 -2.3779091e-06 2.123222e-06 -6.6597551e-06 -2.5971941e-06 -0.0065643975 0 1921200 -0.0065644086 -0.0065644086 -2.3296483e-06 2.0911492e-06 -6.5523954e-06 -2.5276988e-06 -0.0065644086 0 1921300 -0.0065644194 -0.0065644194 -2.2829408e-06 2.0595052e-06 -6.4471547e-06 -2.4611729e-06 -0.0065644194 0 1921400 -0.0065644301 -0.0065644301 -2.2377243e-06 2.0282926e-06 -6.3439905e-06 -2.397475e-06 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force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88558 | 0.88558 | 0.88558 | 0.0 | 2.04 Output | 0.0032318 | 0.0032318 | 0.0032318 | 0.0 | 0.01 Modify | 0.051322 | 0.051322 | 0.051322 | 0.0 | 0.12 Other | | 2.987 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929094 -0.0065680025 -0.0065680025 -0.0042122978 -0.0017659598 0.0027448894 -0.013615823 -0.0065680025 0 1929100 -0.0065680086 -0.0065680086 -0.0017779542 -0.00036063572 0.0027610787 -0.0077343056 -0.0065680086 0 1929200 -0.0065680265 -0.0065680265 -2.6292338e-06 4.3126754e-07 -1.4849919e-06 -6.833977e-06 -0.0065680265 0 1929300 -0.006568041 -0.006568041 -2.5661991e-06 2.8464676e-06 -6.6566816e-06 -3.8883832e-06 -0.006568041 0 1929400 -0.0065680551 -0.0065680551 -2.5034916e-06 2.8131481e-06 -6.5525821e-06 -3.7710408e-06 -0.0065680551 0 1929500 -0.0065680688 -0.0065680688 -2.4431562e-06 2.770472e-06 -6.4399641e-06 -3.6599765e-06 -0.0065680688 0 1929600 -0.0065680822 -0.0065680822 -2.3850939e-06 2.7282525e-06 -6.329668e-06 -3.5538662e-06 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-0.0065687096 -0.0065687096 -1.0868699e-06 1.3591098e-06 -3.1500233e-06 -1.4696961e-06 -0.0065687096 0 1934300 -0.0065687155 -0.0065687155 -1.07318e-06 1.3394028e-06 -3.1072557e-06 -1.4516872e-06 -0.0065687155 0 1934400 -0.0065687214 -0.0065687214 -1.059823e-06 1.3200586e-06 -3.0653205e-06 -1.434207e-06 -0.0065687214 0 1934500 -0.0065687272 -0.0065687272 -1.0467874e-06 1.3010711e-06 -3.0242e-06 -1.4172334e-06 -0.0065687272 0 1934600 -0.006568733 -0.006568733 -1.0340626e-06 1.2824341e-06 -2.9838767e-06 -1.4007451e-06 -0.006568733 0 1934700 -0.0065687387 -0.0065687387 -1.0216379e-06 1.2641415e-06 -2.9443333e-06 -1.384722e-06 -0.0065687387 0 1934800 -0.0065687443 -0.0065687443 -1.0095036e-06 1.2461875e-06 -2.9055532e-06 -1.369145e-06 -0.0065687443 0 1934900 -0.0065687498 -0.0065687498 -9.9764987e-07 1.2285659e-06 -2.8675199e-06 -1.3539957e-06 -0.0065687498 0 1935000 -0.0065687553 -0.0065687553 -9.8606765e-07 1.211271e-06 -2.8302174e-06 -1.3392566e-06 -0.0065687553 0 1935100 -0.0065687608 -0.0065687608 -9.7474805e-07 1.1942969e-06 -2.79363e-06 -1.3249111e-06 -0.0065687608 0 1935200 -0.0065687661 -0.0065687661 -9.6368259e-07 1.1776378e-06 -2.7577423e-06 -1.3109433e-06 -0.0065687661 0 1935300 -0.0065687715 -0.0065687715 -9.5286312e-07 1.161288e-06 -2.7225394e-06 -1.297338e-06 -0.0065687715 0 1935400 -0.0065687767 -0.0065687767 -9.4228178e-07 1.1452419e-06 -2.6880064e-06 -1.2840809e-06 -0.0065687767 0 1935500 -0.006568782 -0.006568782 -9.3193106e-07 1.1294939e-06 -2.6541291e-06 -1.271158e-06 -0.006568782 0 1935600 -0.0065687871 -0.0065687871 -9.2180372e-07 1.1140385e-06 -2.6208933e-06 -1.2585564e-06 -0.0065687871 0 1935700 -0.0065687922 -0.0065687922 -9.1189278e-07 1.0988702e-06 -2.5882853e-06 -1.2462633e-06 -0.0065687922 0 1935800 -0.0065687973 -0.0065687973 -9.0219156e-07 1.0839838e-06 -2.5562916e-06 -1.2342668e-06 -0.0065687973 0 1935900 -0.0065688023 -0.0065688023 -8.9269362e-07 1.0693738e-06 -2.5248991e-06 -1.2225555e-06 -0.0065688023 0 1936000 -0.0065688073 -0.0065688073 -8.8339274e-07 1.0550351e-06 -2.4940948e-06 -1.2111185e-06 -0.0065688073 0 1936100 -0.0065688122 -0.0065688122 -8.74283e-07 1.0409625e-06 -2.4638662e-06 -1.1999453e-06 -0.0065688122 0 1936200 -0.0065688171 -0.0065688171 -8.6535863e-07 1.027151e-06 -2.4342009e-06 -1.189026e-06 -0.0065688171 0 1936300 -0.0065688219 -0.0065688219 -8.5661412e-07 1.0135956e-06 -2.4050869e-06 -1.178351e-06 -0.0065688219 0 1936400 -0.0065688267 -0.0065688267 -8.4804414e-07 1.0002913e-06 -2.3765124e-06 -1.1679114e-06 -0.0065688267 0 1936500 -0.0065688314 -0.0065688314 -8.3964358e-07 9.872334e-07 -2.3484658e-06 -1.1576983e-06 -0.0065688314 0 1936600 -0.0065688361 -0.0065688361 -8.3140749e-07 9.7441702e-07 -2.3209359e-06 -1.1477036e-06 -0.0065688361 0 1936700 -0.0065688408 -0.0065688408 -8.2333112e-07 9.618375e-07 -2.2939117e-06 -1.1379192e-06 -0.0065688408 0 1936800 -0.0065688454 -0.0065688454 -8.154099e-07 9.4949022e-07 -2.2673822e-06 -1.1283377e-06 -0.0065688454 0 1936900 -0.00656885 -0.00656885 -8.0763939e-07 9.3737065e-07 -2.2413371e-06 -1.1189517e-06 -0.00656885 0 1937000 -0.0065688546 -0.0065688546 -8.0001535e-07 9.2547433e-07 -2.215766e-06 -1.1097544e-06 -0.0065688546 0 1937100 -0.0065688591 -0.0065688591 -7.9253364e-07 9.1379688e-07 -2.1906587e-06 -1.1007391e-06 -0.0065688591 0 1937200 -0.0065688635 -0.0065688635 -7.8519034e-07 9.0233397e-07 -2.1660055e-06 -1.0918995e-06 -0.0065688635 0 1937300 -0.0065688679 -0.0065688679 -7.779816e-07 8.9108136e-07 -2.1417966e-06 -1.0832295e-06 -0.0065688679 0 1937400 -0.0065688723 -0.0065688723 -7.7090374e-07 8.8003491e-07 -2.1180227e-06 -1.0747234e-06 -0.0065688723 0 1937500 -0.0065688767 -0.0065688767 -7.639532e-07 8.691905e-07 -2.0946745e-06 -1.0663756e-06 -0.0065688767 0 1937600 -0.006568881 -0.006568881 -7.5712654e-07 8.5854413e-07 -2.0717429e-06 -1.0581808e-06 -0.006568881 0 1937700 -0.0065688853 -0.0065688853 -7.5042043e-07 8.4809186e-07 -2.0492192e-06 -1.050134e-06 -0.0065688853 0 1937800 -0.0065688896 -0.0065688896 -7.4383169e-07 8.3782978e-07 -2.0270947e-06 -1.0422301e-06 -0.0065688896 0 1937900 -0.0065688938 -0.0065688938 -7.3735719e-07 8.2775412e-07 -2.005361e-06 -1.0344647e-06 -0.0065688938 0 1938000 -0.006568898 -0.006568898 -7.3099396e-07 8.1786113e-07 -1.9840098e-06 -1.0268332e-06 -0.006568898 0 1938100 -0.0065689021 -0.0065689021 -7.247391e-07 8.0814716e-07 -1.9630331e-06 -1.0193313e-06 -0.0065689021 0 1938200 -0.0065689062 -0.0065689062 -7.1858983e-07 7.986086e-07 -1.942423e-06 -1.0119551e-06 -0.0065689062 0 1938300 -0.0065689103 -0.0065689103 -7.1254341e-07 7.8924193e-07 -1.9221718e-06 -1.0047004e-06 -0.0065689103 0 1938400 -0.0065689144 -0.0065689144 -7.0659726e-07 7.8004368e-07 -1.9022718e-06 -9.9756363e-07 -0.0065689144 0 1938500 -0.0065689184 -0.0065689184 -7.0074885e-07 7.7101045e-07 -1.8827159e-06 -9.9054114e-07 -0.0065689184 0 1938600 -0.0065689224 -0.0065689224 -6.9499572e-07 7.6213893e-07 -1.8634966e-06 -9.8362944e-07 -0.0065689224 0 1938700 -0.0065689264 -0.0065689264 -6.8933551e-07 7.5342584e-07 -1.8446071e-06 -9.7682523e-07 -0.0065689264 0 1938800 -0.0065689304 -0.0065689304 -6.8376591e-07 7.4486798e-07 -1.8260404e-06 -9.7012531e-07 -0.0065689304 0 1938900 -0.0065689343 -0.0065689343 -6.7828474e-07 7.3646221e-07 -1.8077897e-06 -9.6352668e-07 -0.0065689343 0 1939000 -0.0065689382 -0.0065689382 -6.7288982e-07 7.2820545e-07 -1.7898486e-06 -9.5702634e-07 -0.0065689382 0 1939094 -0.0065689418 -0.0065689418 -6.6789539e-07 7.2057726e-07 -1.7732603e-06 -9.5100316e-07 -0.0065689418 0 Loop time of 43.5233 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656800245125 -0.00656894175721 -0.00656894179571 Force two-norm initial, final = 3.89511e-05 6.2044e-06 Force max component initial, final = 3.59494e-05 1.38139e-06 Final line search alpha, max atom move = 1 1.38139e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.295 | 39.295 | 39.295 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9622 | 0.9622 | 0.9622 | 0.0 | 2.21 Output | 0.0032675 | 0.0032675 | 0.0032675 | 0.0 | 0.01 Modify | 0.092219 | 0.092219 | 0.092219 | 0.0 | 0.21 Other | | 3.17 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939094 -0.0065711453 -0.0065711453 -0.0029520207 -0.0029081424 0.0036044239 -0.0095523436 -0.0065711453 0 1939100 -0.006571149 -0.006571149 -0.0012441462 -0.0014266049 0.0031180483 -0.0054238819 -0.006571149 0 1939200 -0.0065711611 -0.0065711611 -1.6041179e-06 -3.072922e-06 3.0147489e-06 -4.7541805e-06 -0.0065711611 0 1939300 -0.0065711709 -0.0065711709 -1.572575e-06 1.9188825e-06 -3.8924898e-06 -2.7441178e-06 -0.0065711709 0 1939400 -0.0065711805 -0.0065711805 -1.5383145e-06 1.903518e-06 -3.8414393e-06 -2.6770222e-06 -0.0065711805 0 1939500 -0.0065711899 -0.0065711899 -1.505353e-06 1.8725798e-06 -3.7752762e-06 -2.6133626e-06 -0.0065711899 0 1939600 -0.0065711991 -0.0065711991 -1.4736425e-06 1.8420617e-06 -3.7105473e-06 -2.5524418e-06 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-0.006571393 0 1942400 -0.0065713987 -0.0065713987 -9.2109718e-07 1.1678739e-06 -2.3743852e-06 -1.5567803e-06 -0.0065713987 0 1942500 -0.0065714044 -0.0065714044 -9.0909641e-07 1.1496193e-06 -2.3400417e-06 -1.5368668e-06 -0.0065714044 0 1942600 -0.00657141 -0.00657141 -8.9743086e-07 1.1317126e-06 -2.3064156e-06 -1.5175896e-06 -0.00657141 0 1942700 -0.0065714155 -0.0065714155 -8.8608742e-07 1.1141483e-06 -2.2734903e-06 -1.4989203e-06 -0.0065714155 0 1942800 -0.006571421 -0.006571421 -8.7505355e-07 1.0969206e-06 -2.2412494e-06 -1.4808319e-06 -0.006571421 0 1942900 -0.0065714264 -0.0065714264 -8.6431728e-07 1.0800238e-06 -2.209677e-06 -1.4632987e-06 -0.0065714264 0 1943000 -0.0065714318 -0.0065714318 -8.538672e-07 1.0634522e-06 -2.1787575e-06 -1.4462963e-06 -0.0065714318 0 1943100 -0.0065714371 -0.0065714371 -8.4369241e-07 1.0472001e-06 -2.1484758e-06 -1.4298015e-06 -0.0065714371 0 1943200 -0.0065714423 -0.0065714423 -8.3378249e-07 1.0312619e-06 -2.1188171e-06 -1.4137923e-06 -0.0065714423 0 1943300 -0.0065714475 -0.0065714475 -8.2412749e-07 1.0156321e-06 -2.0897669e-06 -1.3982477e-06 -0.0065714475 0 1943400 -0.0065714526 -0.0065714526 -8.147179e-07 1.0003051e-06 -2.0613112e-06 -1.3831476e-06 -0.0065714526 0 1943500 -0.0065714577 -0.0065714577 -8.0554464e-07 9.8527551e-07 -2.0334363e-06 -1.3684732e-06 -0.0065714577 0 1943600 -0.0065714627 -0.0065714627 -7.9659903e-07 9.7053777e-07 -2.0061286e-06 -1.3542063e-06 -0.0065714627 0 1943700 -0.0065714676 -0.0065714676 -7.8787277e-07 9.5608654e-07 -1.9793751e-06 -1.3403297e-06 -0.0065714676 0 1943800 -0.0065714725 -0.0065714725 -7.7935791e-07 9.4191651e-07 -1.9531631e-06 -1.3268271e-06 -0.0065714725 0 1943900 -0.0065714774 -0.0065714774 -7.7104686e-07 9.2802239e-07 -1.92748e-06 -1.3136829e-06 -0.0065714774 0 1944000 -0.0065714822 -0.0065714822 -7.6293236e-07 9.1439899e-07 -1.9023137e-06 -1.3008823e-06 -0.0065714822 0 1944100 -0.006571487 -0.006571487 -7.5500745e-07 9.0104114e-07 -1.8776524e-06 -1.2884111e-06 -0.006571487 0 1944200 -0.0065714917 -0.0065714917 -7.4726549e-07 8.8794377e-07 -1.8534843e-06 -1.2762559e-06 -0.0065714917 0 1944300 -0.0065714964 -0.0065714964 -7.397001e-07 8.7510186e-07 -1.8297982e-06 -1.2644039e-06 -0.0065714964 0 1944400 -0.006571501 -0.006571501 -7.3230519e-07 8.6251047e-07 -1.8065831e-06 -1.2528429e-06 -0.006571501 0 1944500 -0.0065715056 -0.0065715056 -7.2507492e-07 8.5016471e-07 -1.7838282e-06 -1.2415612e-06 -0.0065715056 0 1944600 -0.0065715101 -0.0065715101 -7.1800369e-07 8.3805976e-07 -1.7615229e-06 -1.2305479e-06 -0.0065715101 0 1944700 -0.0065715146 -0.0065715146 -7.1108615e-07 8.2619088e-07 -1.7396571e-06 -1.2197923e-06 -0.0065715146 0 1944800 -0.0065715191 -0.0065715191 -7.0431715e-07 8.1455342e-07 -1.7182206e-06 -1.2092843e-06 -0.0065715191 0 1944900 -0.0065715235 -0.0065715235 -6.9769178e-07 8.0314273e-07 -1.6972036e-06 -1.1990144e-06 -0.0065715235 0 1945000 -0.0065715279 -0.0065715279 -6.912053e-07 7.9195433e-07 -1.6765967e-06 -1.1889735e-06 -0.0065715279 0 1945100 -0.0065715323 -0.0065715323 -6.848532e-07 7.8098373e-07 -1.6563905e-06 -1.1791528e-06 -0.0065715323 0 1945200 -0.0065715366 -0.0065715366 -6.7863113e-07 7.7022658e-07 -1.636576e-06 -1.169544e-06 -0.0065715366 0 1945300 -0.0065715409 -0.0065715409 -6.7253491e-07 7.5967853e-07 -1.6171441e-06 -1.1601392e-06 -0.0065715409 0 1945400 -0.0065715451 -0.0065715451 -6.6656057e-07 7.4933535e-07 -1.5980863e-06 -1.1509307e-06 -0.0065715451 0 1945500 -0.0065715494 -0.0065715494 -6.6070425e-07 7.3919287e-07 -1.5793941e-06 -1.1419115e-06 -0.0065715494 0 1945600 -0.0065715535 -0.0065715535 -6.5496226e-07 7.29247e-07 -1.5610593e-06 -1.1330745e-06 -0.0065715535 0 1945700 -0.0065715577 -0.0065715577 -6.4933108e-07 7.194937e-07 -1.5430737e-06 -1.1244132e-06 -0.0065715577 0 1945800 -0.0065715618 -0.0065715618 -6.438073e-07 7.0992902e-07 -1.5254296e-06 -1.1159213e-06 -0.0065715618 0 1945900 -0.0065715659 -0.0065715659 -6.3838764e-07 7.0054909e-07 -1.5081191e-06 -1.1075929e-06 -0.0065715659 0 1946000 -0.0065715699 -0.0065715699 -6.3306897e-07 6.9135007e-07 -1.4911349e-06 -1.0994221e-06 -0.0065715699 0 1946100 -0.006571574 -0.006571574 -6.2784828e-07 6.8232824e-07 -1.4744696e-06 -1.0914035e-06 -0.006571574 0 1946200 -0.0065715779 -0.0065715779 -6.2272266e-07 6.7347989e-07 -1.458116e-06 -1.0835318e-06 -0.0065715779 0 1946300 -0.0065715819 -0.0065715819 -6.1768931e-07 6.6480146e-07 -1.4420673e-06 -1.0758021e-06 -0.0065715819 0 1946400 -0.0065715858 -0.0065715858 -6.1274556e-07 6.5628937e-07 -1.4263164e-06 -1.0682096e-06 -0.0065715858 0 1946500 -0.0065715898 -0.0065715898 -6.0788883e-07 6.4794017e-07 -1.4108569e-06 -1.0607497e-06 -0.0065715898 0 1946600 -0.0065715936 -0.0065715936 -6.031166e-07 6.3975045e-07 -1.3956822e-06 -1.053418e-06 -0.0065715936 0 1946700 -0.0065715975 -0.0065715975 -5.984265e-07 6.3171688e-07 -1.380786e-06 -1.0462103e-06 -0.0065715975 0 1946800 -0.0065716013 -0.0065716013 -5.9381624e-07 6.2383616e-07 -1.3661622e-06 -1.0391227e-06 -0.0065716013 0 1946900 -0.0065716051 -0.0065716051 -5.8928356e-07 6.161051e-07 -1.3518045e-06 -1.0321513e-06 -0.0065716051 0 1947000 -0.0065716089 -0.0065716089 -5.8482635e-07 6.0852055e-07 -1.3377072e-06 -1.0252924e-06 -0.0065716089 0 1947100 -0.0065716126 -0.0065716126 -5.8044254e-07 6.0107943e-07 -1.3238646e-06 -1.0185425e-06 -0.0065716126 0 1947200 -0.0065716163 -0.0065716163 -5.7613014e-07 5.9377869e-07 -1.3102709e-06 -1.0118982e-06 -0.0065716163 0 1947300 -0.00657162 -0.00657162 -5.7188723e-07 5.8661541e-07 -1.2969207e-06 -1.0053564e-06 -0.00657162 0 1947400 -0.0065716237 -0.0065716237 -5.6771197e-07 5.7958667e-07 -1.2838087e-06 -9.9891389e-07 -0.0065716237 0 1947500 -0.0065716273 -0.0065716273 -5.6360258e-07 5.7268962e-07 -1.2709296e-06 -9.9256778e-07 -0.0065716273 0 1947600 -0.006571631 -0.006571631 -5.5955733e-07 5.6592148e-07 -1.2582783e-06 -9.863152e-07 -0.006571631 0 1947700 -0.0065716346 -0.0065716346 -5.5557456e-07 5.5927952e-07 -1.2458498e-06 -9.8015343e-07 -0.0065716346 0 1947800 -0.0065716381 -0.0065716381 -5.5165268e-07 5.5276108e-07 -1.2336392e-06 -9.7407986e-07 -0.0065716381 0 1947900 -0.0065716417 -0.0065716417 -5.4779013e-07 5.4636353e-07 -1.2216419e-06 -9.6809199e-07 -0.0065716417 0 1948000 -0.0065716452 -0.0065716452 -5.4398542e-07 5.400843e-07 -1.2098531e-06 -9.6218741e-07 -0.0065716452 0 1948100 -0.0065716487 -0.0065716487 -5.402371e-07 5.3392092e-07 -1.1982684e-06 -9.5636381e-07 -0.0065716487 0 1948200 -0.0065716522 -0.0065716522 -5.3654379e-07 5.278709e-07 -1.1868833e-06 -9.5061898e-07 -0.0065716522 0 1948300 -0.0065716557 -0.0065716557 -5.3290413e-07 5.2193184e-07 -1.1756934e-06 -9.449508e-07 -0.0065716557 0 1948400 -0.0065716591 -0.0065716591 -5.2931683e-07 5.1610141e-07 -1.1646947e-06 -9.3935722e-07 -0.0065716591 0 1948500 -0.0065716625 -0.0065716625 -5.257806e-07 5.1037729e-07 -1.1538829e-06 -9.3383625e-07 -0.0065716625 0 1948600 -0.0065716659 -0.0065716659 -5.2229426e-07 5.0475722e-07 -1.143254e-06 -9.2838602e-07 -0.0065716659 0 1948700 -0.0065716693 -0.0065716693 -5.188566e-07 4.9923902e-07 -1.1328041e-06 -9.2300473e-07 -0.0065716693 0 1948800 -0.0065716727 -0.0065716727 -5.1546649e-07 4.9382051e-07 -1.1225294e-06 -9.176906e-07 -0.0065716727 0 1948900 -0.006571676 -0.006571676 -5.1212282e-07 4.8849958e-07 -1.1124261e-06 -9.1244198e-07 -0.006571676 0 1949000 -0.0065716793 -0.0065716793 -5.0882453e-07 4.8327417e-07 -1.1024905e-06 -9.0725722e-07 -0.0065716793 0 1949094 -0.0065716825 -0.0065716825 -5.0576459e-07 4.7844756e-07 -1.0933009e-06 -9.024404e-07 -0.0065716825 0 Loop time of 43.5712 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657114531671 -0.00657168242038 -0.00657168245332 Force two-norm initial, final = 2.97819e-05 5.73864e-06 Force max component initial, final = 2.52114e-05 1.21142e-06 Final line search alpha, max atom move = 1 1.21142e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.125 | 39.125 | 39.125 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1379 | 1.1379 | 1.1379 | 0.0 | 2.61 Output | 0.0032816 | 0.0032816 | 0.0032816 | 0.0 | 0.01 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.25 Other | | 3.196 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949094 -0.0065729737 -0.0065729737 -0.0017429709 -0.0042004049 0.0042619318 -0.0052904395 -0.0065729737 0 1949100 -0.0065729758 -0.0065729758 -0.00073403003 -0.0025775179 0.003353757 -0.0029783292 -0.0065729758 0 1949200 -0.0065729828 -0.0065729828 -8.1568791e-07 -7.0261017e-06 7.1291321e-06 -2.5500942e-06 -0.0065729828 0 1949300 -0.0065729882 -0.0065729882 -8.0815535e-07 5.5598199e-07 -1.4586177e-06 -1.5218303e-06 -0.0065729882 0 1949400 -0.0065729935 -0.0065729935 -7.9576338e-07 5.6790863e-07 -1.4571437e-06 -1.4980551e-06 -0.0065729935 0 1949500 -0.0065729988 -0.0065729988 -7.8379032e-07 5.5778443e-07 -1.4337993e-06 -1.475356e-06 -0.0065729988 0 1949600 -0.006573004 -0.006573004 -7.7223194e-07 5.477806e-07 -1.410946e-06 -1.4535304e-06 -0.006573004 0 1949700 -0.006573009 -0.006573009 -7.6106919e-07 5.3795781e-07 -1.3886298e-06 -1.4325356e-06 -0.006573009 0 1949800 -0.0065730141 -0.0065730141 -7.5028392e-07 5.2831477e-07 -1.3668364e-06 -1.4123301e-06 -0.0065730141 0 1949900 -0.006573019 -0.006573019 -7.3985893e-07 5.1884984e-07 -1.3455516e-06 -1.392875e-06 -0.006573019 0 1950000 -0.0065730239 -0.0065730239 -7.2977788e-07 5.0956129e-07 -1.3247616e-06 -1.3741333e-06 -0.0065730239 0 1950100 -0.0065730288 -0.0065730288 -7.2002527e-07 5.0044728e-07 -1.3044532e-06 -1.3560699e-06 -0.0065730288 0 1950200 -0.0065730335 -0.0065730335 -7.1058639e-07 4.9150588e-07 -1.2846135e-06 -1.3386516e-06 -0.0065730335 0 1950300 -0.0065730382 -0.0065730382 -7.0144725e-07 4.8273506e-07 -1.2652298e-06 -1.321847e-06 -0.0065730382 0 1950400 -0.0065730429 -0.0065730429 -6.925946e-07 4.7413276e-07 -1.2462901e-06 -1.3056264e-06 -0.0065730429 0 1950500 -0.0065730475 -0.0065730475 -6.8401582e-07 4.656968e-07 -1.2277826e-06 -1.2899616e-06 -0.0065730475 0 1950600 -0.006573052 -0.006573052 -6.7569895e-07 4.5742498e-07 -1.2096959e-06 -1.274826e-06 -0.006573052 0 1950700 -0.0065730565 -0.0065730565 -6.6763261e-07 4.4931503e-07 -1.1920187e-06 -1.2601941e-06 -0.0065730565 0 1950800 -0.0065730609 -0.0065730609 -6.5980598e-07 4.4136465e-07 -1.1747404e-06 -1.2460422e-06 -0.0065730609 0 1950900 -0.0065730653 -0.0065730653 -6.522088e-07 4.3357151e-07 -1.1578505e-06 -1.2323474e-06 -0.0065730653 0 1951000 -0.0065730697 -0.0065730697 -6.4483129e-07 4.2593322e-07 -1.1413389e-06 -1.2190882e-06 -0.0065730697 0 1951100 -0.006573074 -0.006573074 -6.3766416e-07 4.1844742e-07 -1.1251956e-06 -1.2062443e-06 -0.006573074 0 1951200 -0.0065730782 -0.0065730782 -6.3069859e-07 4.1111167e-07 -1.109411e-06 -1.1937964e-06 -0.0065730782 0 1951300 -0.0065730824 -0.0065730824 -6.2392617e-07 4.0392356e-07 -1.093976e-06 -1.1817261e-06 -0.0065730824 0 1951400 -0.0065730866 -0.0065730866 -6.1733891e-07 3.9688065e-07 -1.0788813e-06 -1.170016e-06 -0.0065730866 0 1951500 -0.0065730907 -0.0065730907 -6.1092919e-07 3.899805e-07 -1.0641184e-06 -1.1586497e-06 -0.0065730907 0 1951600 -0.0065730948 -0.0065730948 -6.0468979e-07 3.8322067e-07 -1.0496785e-06 -1.1476115e-06 -0.0065730948 0 1951700 -0.0065730989 -0.0065730989 -5.9861381e-07 3.7659872e-07 -1.0355535e-06 -1.1368867e-06 -0.0065730989 0 1951800 -0.0065731029 -0.0065731029 -5.926947e-07 3.7011222e-07 -1.0217352e-06 -1.1264611e-06 -0.0065731029 0 1951900 -0.0065731068 -0.0065731068 -5.8692618e-07 3.6375874e-07 -1.0082158e-06 -1.1163215e-06 -0.0065731068 0 1952000 -0.0065731108 -0.0065731108 -5.8130234e-07 3.5753586e-07 -9.9498781e-07 -1.1064551e-06 -0.0065731108 0 1952100 -0.0065731147 -0.0065731147 -5.7581747e-07 3.514412e-07 -9.820437e-07 -1.0968499e-06 -0.0065731147 0 1952200 -0.0065731186 -0.0065731186 -5.7046619e-07 3.4547236e-07 -9.6937632e-07 -1.0874946e-06 -0.0065731186 0 1952300 -0.0065731224 -0.0065731224 -5.6524334e-07 3.3962697e-07 -9.5697866e-07 -1.0783783e-06 -0.0065731224 0 1952400 -0.0065731262 -0.0065731262 -5.6014401e-07 3.3390269e-07 -9.4484394e-07 -1.0694908e-06 -0.0065731262 0 1952500 -0.00657313 -0.00657313 -5.5516352e-07 3.2829719e-07 -9.3296554e-07 -1.0608222e-06 -0.00657313 0 1952600 -0.0065731337 -0.0065731337 -5.5029739e-07 3.2280816e-07 -9.2133701e-07 -1.0523633e-06 -0.0065731337 0 1952700 -0.0065731374 -0.0065731374 -5.4554138e-07 3.1743334e-07 -9.0995211e-07 -1.0441054e-06 -0.0065731374 0 1952800 -0.0065731411 -0.0065731411 -5.4089141e-07 3.1217047e-07 -8.9880475e-07 -1.0360399e-06 -0.0065731411 0 1952900 -0.0065731447 -0.0065731447 -5.363436e-07 3.0701732e-07 -8.8788902e-07 -1.0281591e-06 -0.0065731447 0 1953000 -0.0065731484 -0.0065731484 -5.3189425e-07 3.0197169e-07 -8.7719917e-07 -1.0204553e-06 -0.0065731484 0 1953100 -0.006573152 -0.006573152 -5.2753981e-07 2.9703141e-07 -8.6672958e-07 -1.0129213e-06 -0.006573152 0 1953200 -0.0065731555 -0.0065731555 -5.2327691e-07 2.9219435e-07 -8.564748e-07 -1.0055503e-06 -0.0065731555 0 1953300 -0.0065731591 -0.0065731591 -5.1910232e-07 2.8745838e-07 -8.4642955e-07 -9.9833581e-07 -0.0065731591 0 1953400 -0.0065731626 -0.0065731626 -5.1501296e-07 2.8282144e-07 -8.3658865e-07 -9.9127166e-07 -0.0065731626 0 1953500 -0.0065731661 -0.0065731661 -5.1100586e-07 2.7828148e-07 -8.2694709e-07 -9.8435197e-07 -0.0065731661 0 1953600 -0.0065731696 -0.0065731696 -5.0707822e-07 2.7383646e-07 -8.1749998e-07 -9.7757115e-07 -0.0065731696 0 1953700 -0.006573173 -0.006573173 -5.0322733e-07 2.6948442e-07 -8.0824256e-07 -9.7092385e-07 -0.006573173 0 1953800 -0.0065731764 -0.0065731764 -4.9945062e-07 2.652234e-07 -7.9917022e-07 -9.6440504e-07 -0.0065731764 0 1953900 -0.0065731798 -0.0065731798 -4.9574561e-07 2.6105148e-07 -7.9027844e-07 -9.5800987e-07 -0.0065731798 0 1954000 -0.0065731832 -0.0065731832 -4.9210995e-07 2.5696675e-07 -7.8156284e-07 -9.5173376e-07 -0.0065731832 0 1954100 -0.0065731865 -0.0065731865 -4.8854136e-07 2.5296739e-07 -7.7301915e-07 -9.4557233e-07 -0.0065731865 0 1954200 -0.0065731899 -0.0065731899 -4.850377e-07 2.4905153e-07 -7.6464322e-07 -9.3952141e-07 -0.0065731899 0 1954300 -0.0065731932 -0.0065731932 -4.8159686e-07 2.4521743e-07 -7.5643099e-07 -9.3357702e-07 -0.0065731932 0 1954400 -0.0065731964 -0.0065731964 -4.7821687e-07 2.414633e-07 -7.4837854e-07 -9.2773539e-07 -0.0065731964 0 1954500 -0.0065731997 -0.0065731997 -4.7489584e-07 2.377874e-07 -7.4048202e-07 -9.219929e-07 -0.0065731997 0 1954600 -0.006573203 -0.006573203 -4.7163192e-07 2.3418806e-07 -7.3273771e-07 -9.1634611e-07 -0.006573203 0 1954700 -0.0065732062 -0.0065732062 -4.6842337e-07 2.3066362e-07 -7.2514197e-07 -9.1079175e-07 -0.0065732062 0 1954800 -0.0065732094 -0.0065732094 -4.6526849e-07 2.2721242e-07 -7.1769124e-07 -9.0532666e-07 -0.0065732094 0 1954900 -0.0065732126 -0.0065732126 -4.621657e-07 2.2383288e-07 -7.103821e-07 -8.9994787e-07 -0.0065732126 0 1955000 -0.0065732157 -0.0065732157 -4.5911343e-07 2.2052343e-07 -7.0321118e-07 -8.9465253e-07 -0.0065732157 0 1955100 -0.0065732189 -0.0065732189 -4.5611019e-07 2.1728253e-07 -6.961752e-07 -8.8943789e-07 -0.0065732189 0 1955200 -0.006573222 -0.006573222 -4.5315457e-07 2.1410866e-07 -6.8927099e-07 -8.8430139e-07 -0.006573222 0 1955300 -0.0065732251 -0.0065732251 -4.502452e-07 2.1100035e-07 -6.8249543e-07 -8.7924051e-07 -0.0065732251 0 1955400 -0.0065732282 -0.0065732282 -4.4738075e-07 2.0795616e-07 -6.7584552e-07 -8.7425288e-07 -0.0065732282 0 1955500 -0.0065732313 -0.0065732313 -4.4455996e-07 2.0497467e-07 -6.6931829e-07 -8.6933625e-07 -0.0065732313 0 1955600 -0.0065732343 -0.0065732343 -4.4178161e-07 2.0205448e-07 -6.6291088e-07 -8.6448843e-07 -0.0065732343 0 1955700 -0.0065732373 -0.0065732373 -4.3904454e-07 1.9919424e-07 -6.566205e-07 -8.5970735e-07 -0.0065732373 0 1955800 -0.0065732404 -0.0065732404 -4.3634762e-07 1.963926e-07 -6.5044443e-07 -8.5499102e-07 -0.0065732404 0 1955900 -0.0065732434 -0.0065732434 -4.3368976e-07 1.9364828e-07 -6.4438002e-07 -8.5033755e-07 -0.0065732434 0 1956000 -0.0065732464 -0.0065732464 -4.3106993e-07 1.9095998e-07 -6.3842467e-07 -8.4574511e-07 -0.0065732464 0 1956100 -0.0065732493 -0.0065732493 -4.2848713e-07 1.8832647e-07 -6.3257587e-07 -8.4121198e-07 -0.0065732493 0 1956200 -0.0065732523 -0.0065732523 -4.2594037e-07 1.8574652e-07 -6.2683116e-07 -8.3673646e-07 -0.0065732523 0 1956300 -0.0065732552 -0.0065732552 -4.2342875e-07 1.8321891e-07 -6.2118818e-07 -8.3231697e-07 -0.0065732552 0 1956400 -0.0065732581 -0.0065732581 -4.2095134e-07 1.8074252e-07 -6.1564455e-07 -8.2795198e-07 -0.0065732581 0 1956500 -0.006573261 -0.006573261 -4.185073e-07 1.7831616e-07 -6.1019803e-07 -8.2364002e-07 -0.006573261 0 1956600 -0.0065732639 -0.0065732639 -4.1609578e-07 1.7593873e-07 -6.048464e-07 -8.1937968e-07 -0.0065732639 0 1956700 -0.0065732668 -0.0065732668 -4.1371599e-07 1.7360912e-07 -5.995875e-07 -8.1516961e-07 -0.0065732668 0 1956800 -0.0065732696 -0.0065732696 -4.1136716e-07 1.7132627e-07 -5.9441924e-07 -8.1100851e-07 -0.0065732696 0 1956900 -0.0065732725 -0.0065732725 -4.0904852e-07 1.6908913e-07 -5.8933956e-07 -8.0689514e-07 -0.0065732725 0 1957000 -0.0065732753 -0.0065732753 -4.0675936e-07 1.6689667e-07 -5.8434645e-07 -8.0282831e-07 -0.0065732753 0 1957100 -0.0065732781 -0.0065732781 -4.0449899e-07 1.6474789e-07 -5.7943799e-07 -7.9880686e-07 -0.0065732781 0 1957200 -0.0065732809 -0.0065732809 -4.0226671e-07 1.6264182e-07 -5.7461226e-07 -7.9482968e-07 -0.0065732809 0 1957300 -0.0065732837 -0.0065732837 -4.0006189e-07 1.6057749e-07 -5.6986743e-07 -7.9089574e-07 -0.0065732837 0 1957400 -0.0065732865 -0.0065732865 -3.978839e-07 1.5855396e-07 -5.6520167e-07 -7.87004e-07 -0.0065732865 0 1957500 -0.0065732892 -0.0065732892 -3.9573214e-07 1.5657032e-07 -5.6061325e-07 -7.8315349e-07 -0.0065732892 0 1957600 -0.006573292 -0.006573292 -3.93606e-07 1.5462568e-07 -5.5610042e-07 -7.7934325e-07 -0.006573292 0 1957700 -0.0065732947 -0.0065732947 -3.9150492e-07 1.5271915e-07 -5.5166154e-07 -7.7557239e-07 -0.0065732947 0 1957800 -0.0065732974 -0.0065732974 -3.8942837e-07 1.508499e-07 -5.4729497e-07 -7.7184003e-07 -0.0065732974 0 1957900 -0.0065733001 -0.0065733001 -3.8737577e-07 1.490171e-07 -5.4299911e-07 -7.681453e-07 -0.0065733001 0 1958000 -0.0065733028 -0.0065733028 -3.8534666e-07 1.4721989e-07 -5.3877242e-07 -7.6448744e-07 -0.0065733028 0 1958100 -0.0065733055 -0.0065733055 -3.8334051e-07 1.454575e-07 -5.3461339e-07 -7.6086563e-07 -0.0065733055 0 1958200 -0.0065733082 -0.0065733082 -3.8135683e-07 1.4372917e-07 -5.3052053e-07 -7.5727913e-07 -0.0065733082 0 1958300 -0.0065733108 -0.0065733108 -3.7939517e-07 1.420341e-07 -5.2649243e-07 -7.537272e-07 -0.0065733108 0 1958400 -0.0065733135 -0.0065733135 -3.7745508e-07 1.4037157e-07 -5.2252766e-07 -7.5020915e-07 -0.0065733135 0 1958500 -0.0065733161 -0.0065733161 -3.755361e-07 1.3874086e-07 -5.1862487e-07 -7.4672428e-07 -0.0065733161 0 1958600 -0.0065733187 -0.0065733187 -3.7363782e-07 1.3714123e-07 -5.1478271e-07 -7.4327198e-07 -0.0065733187 0 1958700 -0.0065733213 -0.0065733213 -3.7175982e-07 1.3557202e-07 -5.109999e-07 -7.3985158e-07 -0.0065733213 0 1958800 -0.0065733239 -0.0065733239 -3.6990169e-07 1.3403254e-07 -5.0727515e-07 -7.3646247e-07 -0.0065733239 0 1958900 -0.0065733265 -0.0065733265 -3.6806306e-07 1.3252213e-07 -5.0360723e-07 -7.3310407e-07 -0.0065733265 0 1959000 -0.006573329 -0.006573329 -3.6624354e-07 1.3104012e-07 -4.9999494e-07 -7.2977581e-07 -0.006573329 0 1959094 -0.0065733314 -0.0065733314 -3.6455029e-07 1.296724e-07 -4.9664904e-07 -7.2667422e-07 -0.0065733314 0 Loop time of 43.5946 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657297367524 -0.00657333139429 -0.00657333141976 Force two-norm initial, final = 2.23516e-05 5.04703e-06 Force max component initial, final = 1.39597e-05 9.79197e-07 Final line search alpha, max atom move = 1 9.79197e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.118 | 39.118 | 39.118 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92683 | 0.92683 | 0.92683 | 0.0 | 2.13 Output | 0.044159 | 0.044159 | 0.044159 | 0.0 | 0.10 Modify | 0.067675 | 0.067675 | 0.067675 | 0.0 | 0.16 Other | | 3.438 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959094 -0.0065733011 -0.0065733011 3.8717651e-05 -0.0047664657 0.0051489342 -0.00026631557 -0.0065733011 0 1959100 -0.0065733028 -0.0065733028 1.4816762e-05 -0.0033713286 0.0035917547 -0.00017597581 -0.0065733028 0 1959200 -0.0065733068 -0.0065733068 -3.6520596e-07 -9.8700213e-06 9.5758559e-06 -8.0145244e-07 -0.0065733068 0 1959300 -0.0065733094 -0.0065733094 -3.6896923e-07 -2.1411643e-07 -1.6150651e-07 -7.3128476e-07 -0.0065733094 0 1959400 -0.006573312 -0.006573312 -3.6707715e-07 -1.8581704e-07 -1.8745546e-07 -7.2795895e-07 -0.006573312 0 1959500 -0.0065733145 -0.0065733145 -3.651914e-07 -1.8458197e-07 -1.8636235e-07 -7.2462988e-07 -0.0065733145 0 1959600 -0.0065733171 -0.0065733171 -3.6332758e-07 -1.8343921e-07 -1.8521037e-07 -7.2133315e-07 -0.0065733171 0 1959700 -0.0065733196 -0.0065733196 -3.6148525e-07 -1.8231289e-07 -1.840746e-07 -7.1806826e-07 -0.0065733196 0 1959800 -0.0065733221 -0.0065733221 -3.5966392e-07 -1.8120241e-07 -1.8295487e-07 -7.1483449e-07 -0.0065733221 0 1959900 -0.0065733246 -0.0065733246 -3.5786313e-07 -1.8010744e-07 -1.8185083e-07 -7.1163113e-07 -0.0065733246 0 1960000 -0.0065733271 -0.0065733271 -3.5608241e-07 -1.7902761e-07 -1.8076211e-07 -7.0845752e-07 -0.0065733271 0 1960100 -0.0065733296 -0.0065733296 -3.5432133e-07 -1.7796259e-07 -1.7968838e-07 -7.0531301e-07 -0.0065733296 0 1960200 -0.0065733321 -0.0065733321 -3.5257946e-07 -1.7691207e-07 -1.7862932e-07 -7.0219699e-07 -0.0065733321 0 1960300 -0.0065733345 -0.0065733345 -3.5085639e-07 -1.7587571e-07 -1.7758458e-07 -6.9910888e-07 -0.0065733345 0 1960400 -0.006573337 -0.006573337 -3.4915173e-07 -1.7485321e-07 -1.7655388e-07 -6.960481e-07 -0.006573337 0 1960500 -0.0065733394 -0.0065733394 -3.4746509e-07 -1.7384428e-07 -1.7553689e-07 -6.9301409e-07 -0.0065733394 0 1960600 -0.0065733418 -0.0065733418 -3.4579609e-07 -1.7284861e-07 -1.7453333e-07 -6.9000634e-07 -0.0065733418 0 1960700 -0.0065733442 -0.0065733442 -3.4414439e-07 -1.7186593e-07 -1.735429e-07 -6.8702432e-07 -0.0065733442 0 1960800 -0.0065733466 -0.0065733466 -3.4250963e-07 -1.7089597e-07 -1.7256533e-07 -6.8406759e-07 -0.0065733466 0 1960900 -0.006573349 -0.006573349 -3.4089147e-07 -1.6993845e-07 -1.7160035e-07 -6.8113561e-07 -0.006573349 0 1961000 -0.0065733514 -0.0065733514 -3.392896e-07 -1.6899312e-07 -1.7064769e-07 -6.7822799e-07 -0.0065733514 0 1961100 -0.0065733538 -0.0065733538 -3.3770367e-07 -1.6805969e-07 -1.6970708e-07 -6.7534425e-07 -0.0065733538 0 1961200 -0.0065733562 -0.0065733562 -3.361334e-07 -1.6713796e-07 -1.687783e-07 -6.7248395e-07 -0.0065733562 0 1961300 -0.0065733585 -0.0065733585 -3.3457848e-07 -1.6622766e-07 -1.6786106e-07 -6.6964672e-07 -0.0065733585 0 1961400 -0.0065733608 -0.0065733608 -3.3303863e-07 -1.6532857e-07 -1.6695517e-07 -6.6683216e-07 -0.0065733608 0 1961500 -0.0065733632 -0.0065733632 -3.3151357e-07 -1.6444046e-07 -1.6606037e-07 -6.6403988e-07 -0.0065733632 0 1961600 -0.0065733655 -0.0065733655 -3.3000302e-07 -1.635631e-07 -1.6517645e-07 -6.612695e-07 -0.0065733655 0 1961700 -0.0065733678 -0.0065733678 -3.2850671e-07 -1.6269628e-07 -1.6430318e-07 -6.5852068e-07 -0.0065733678 0 1961800 -0.0065733701 -0.0065733701 -3.2702439e-07 -1.6183979e-07 -1.6344034e-07 -6.5579305e-07 -0.0065733701 0 1961900 -0.0065733724 -0.0065733724 -3.2555582e-07 -1.6099342e-07 -1.6258774e-07 -6.530863e-07 -0.0065733724 0 1962000 -0.0065733747 -0.0065733747 -3.2410075e-07 -1.6015697e-07 -1.6174517e-07 -6.504001e-07 -0.0065733747 0 1962100 -0.006573377 -0.006573377 -3.2265892e-07 -1.5933024e-07 -1.6091243e-07 -6.477341e-07 -0.006573377 0 1962200 -0.0065733792 -0.0065733792 -3.2123014e-07 -1.5851306e-07 -1.6008932e-07 -6.4508804e-07 -0.0065733792 0 1962300 -0.0065733815 -0.0065733815 -3.1981417e-07 -1.5770523e-07 -1.5927567e-07 -6.424616e-07 -0.0065733815 0 1962400 -0.0065733837 -0.0065733837 -3.1841079e-07 -1.5690657e-07 -1.5847128e-07 -6.3985451e-07 -0.0065733837 0 1962500 -0.006573386 -0.006573386 -3.1701979e-07 -1.561169e-07 -1.5767599e-07 -6.3726648e-07 -0.006573386 0 1962600 -0.0065733882 -0.0065733882 -3.1564096e-07 -1.5533606e-07 -1.5688961e-07 -6.3469722e-07 -0.0065733882 0 1962700 -0.0065733904 -0.0065733904 -3.1427411e-07 -1.5456387e-07 -1.5611197e-07 -6.3214649e-07 -0.0065733904 0 1962800 -0.0065733926 -0.0065733926 -3.1291905e-07 -1.5380018e-07 -1.5534292e-07 -6.2961404e-07 -0.0065733926 0 1962900 -0.0065733948 -0.0065733948 -3.1157556e-07 -1.5304482e-07 -1.5458228e-07 -6.2709958e-07 -0.0065733948 0 1963000 -0.006573397 -0.006573397 -3.1024349e-07 -1.5229765e-07 -1.5382991e-07 -6.2460292e-07 -0.006573397 0 1963100 -0.0065733992 -0.0065733992 -3.0892265e-07 -1.515585e-07 -1.5308565e-07 -6.2212378e-07 -0.0065733992 0 1963200 -0.0065734013 -0.0065734013 -3.0761285e-07 -1.5082724e-07 -1.5234935e-07 -6.1966196e-07 -0.0065734013 0 1963300 -0.0065734035 -0.0065734035 -3.0631393e-07 -1.5010371e-07 -1.5162086e-07 -6.1721722e-07 -0.0065734035 0 1963400 -0.0065734057 -0.0065734057 -3.0502573e-07 -1.4938778e-07 -1.5090004e-07 -6.1478936e-07 -0.0065734057 0 1963500 -0.0065734078 -0.0065734078 -3.0374806e-07 -1.4867931e-07 -1.5018675e-07 -6.1237813e-07 -0.0065734078 0 1963600 -0.0065734099 -0.0065734099 -3.0248079e-07 -1.4797815e-07 -1.4948087e-07 -6.0998334e-07 -0.0065734099 0 1963700 -0.0065734121 -0.0065734121 -3.0122375e-07 -1.472842e-07 -1.4878224e-07 -6.076048e-07 -0.0065734121 0 1963800 -0.0065734142 -0.0065734142 -2.999768e-07 -1.4659732e-07 -1.4809076e-07 -6.0524231e-07 -0.0065734142 0 1963900 -0.0065734163 -0.0065734163 -2.9873978e-07 -1.4591738e-07 -1.4740628e-07 -6.0289566e-07 -0.0065734163 0 1964000 -0.0065734184 -0.0065734184 -2.9751255e-07 -1.4524426e-07 -1.4672869e-07 -6.0056469e-07 -0.0065734184 0 1964100 -0.0065734205 -0.0065734205 -2.9629496e-07 -1.4457785e-07 -1.4605786e-07 -5.9824918e-07 -0.0065734205 0 1964200 -0.0065734226 -0.0065734226 -2.9508689e-07 -1.4391802e-07 -1.4539369e-07 -5.9594897e-07 -0.0065734226 0 1964300 -0.0065734247 -0.0065734247 -2.938882e-07 -1.4326467e-07 -1.4473605e-07 -5.9366387e-07 -0.0065734247 0 1964400 -0.0065734268 -0.0065734268 -2.9269874e-07 -1.4261767e-07 -1.4408483e-07 -5.9139373e-07 -0.0065734268 0 1964500 -0.0065734288 -0.0065734288 -2.915184e-07 -1.4197694e-07 -1.4343992e-07 -5.8913835e-07 -0.0065734288 0 1964600 -0.0065734309 -0.0065734309 -2.9034706e-07 -1.4134236e-07 -1.4280123e-07 -5.868976e-07 -0.0065734309 0 1964700 -0.0065734329 -0.0065734329 -2.8918458e-07 -1.4071381e-07 -1.4216862e-07 -5.8467129e-07 -0.0065734329 0 1964800 -0.006573435 -0.006573435 -2.8803085e-07 -1.4009122e-07 -1.4154202e-07 -5.8245929e-07 -0.006573435 0 1964900 -0.006573437 -0.006573437 -2.8688574e-07 -1.3947448e-07 -1.4092133e-07 -5.802614e-07 -0.006573437 0 1965000 -0.006573439 -0.006573439 -2.8574915e-07 -1.3886349e-07 -1.4030643e-07 -5.7807752e-07 -0.006573439 0 1965100 -0.006573441 -0.006573441 -2.8462095e-07 -1.3825815e-07 -1.3969725e-07 -5.7590746e-07 -0.006573441 0 1965200 -0.006573443 -0.006573443 -2.8350105e-07 -1.3765838e-07 -1.3909367e-07 -5.7375109e-07 -0.006573443 0 1965300 -0.006573445 -0.006573445 -2.8238932e-07 -1.3706409e-07 -1.3849562e-07 -5.7160827e-07 -0.006573445 0 1965400 -0.006573447 -0.006573447 -2.8128568e-07 -1.3647519e-07 -1.3790301e-07 -5.6947885e-07 -0.006573447 0 1965500 -0.006573449 -0.006573449 -2.8019001e-07 -1.3589159e-07 -1.3731573e-07 -5.673627e-07 -0.006573449 0 1965600 -0.006573451 -0.006573451 -2.791022e-07 -1.3531319e-07 -1.3673373e-07 -5.6525967e-07 -0.006573451 0 1965700 -0.006573453 -0.006573453 -2.7802217e-07 -1.3473995e-07 -1.361569e-07 -5.6316965e-07 -0.006573453 0 1965800 -0.0065734549 -0.0065734549 -2.7694981e-07 -1.3417175e-07 -1.3558518e-07 -5.6109249e-07 -0.0065734549 0 1965900 -0.0065734569 -0.0065734569 -2.7588503e-07 -1.3360854e-07 -1.3501847e-07 -5.5902808e-07 -0.0065734569 0 1966000 -0.0065734589 -0.0065734589 -2.7482773e-07 -1.3305022e-07 -1.3445669e-07 -5.5697627e-07 -0.0065734589 0 1966100 -0.0065734608 -0.0065734608 -2.7377782e-07 -1.3249673e-07 -1.3389979e-07 -5.5493695e-07 -0.0065734608 0 1966200 -0.0065734627 -0.0065734627 -2.7273522e-07 -1.3194798e-07 -1.3334767e-07 -5.5291e-07 -0.0065734627 0 1966300 -0.0065734647 -0.0065734647 -2.7169983e-07 -1.3140393e-07 -1.3280027e-07 -5.5089529e-07 -0.0065734647 0 1966400 -0.0065734666 -0.0065734666 -2.7067157e-07 -1.3086447e-07 -1.3225752e-07 -5.4889271e-07 -0.0065734666 0 1966500 -0.0065734685 -0.0065734685 -2.6965035e-07 -1.3032956e-07 -1.3171935e-07 -5.4690214e-07 -0.0065734685 0 1966600 -0.0065734704 -0.0065734704 -2.6863609e-07 -1.2979911e-07 -1.3118568e-07 -5.4492347e-07 -0.0065734704 0 1966700 -0.0065734723 -0.0065734723 -2.676287e-07 -1.2927308e-07 -1.3065645e-07 -5.4295658e-07 -0.0065734723 0 1966800 -0.0065734742 -0.0065734742 -2.6662812e-07 -1.2875137e-07 -1.301316e-07 -5.4100137e-07 -0.0065734742 0 1966900 -0.0065734761 -0.0065734761 -2.6563425e-07 -1.2823396e-07 -1.2961105e-07 -5.3905773e-07 -0.0065734761 0 1967000 -0.006573478 -0.006573478 -2.6464702e-07 -1.2772076e-07 -1.2909475e-07 -5.3712554e-07 -0.006573478 0 1967100 -0.0065734798 -0.0065734798 -2.6366636e-07 -1.2721171e-07 -1.2858265e-07 -5.3520471e-07 -0.0065734798 0 1967200 -0.0065734817 -0.0065734817 -2.6269218e-07 -1.2670676e-07 -1.2807467e-07 -5.3329512e-07 -0.0065734817 0 1967300 -0.0065734836 -0.0065734836 -2.6172443e-07 -1.2620584e-07 -1.2757075e-07 -5.3139668e-07 -0.0065734836 0 1967400 -0.0065734854 -0.0065734854 -2.6076302e-07 -1.2570891e-07 -1.2707085e-07 -5.2950931e-07 -0.0065734854 0 1967500 -0.0065734873 -0.0065734873 -2.5980788e-07 -1.2521589e-07 -1.265749e-07 -5.2763286e-07 -0.0065734873 0 1967600 -0.0065734891 -0.0065734891 -2.5885894e-07 -1.2472674e-07 -1.2608284e-07 -5.2576726e-07 -0.0065734891 0 1967700 -0.0065734909 -0.0065734909 -2.5791615e-07 -1.2424142e-07 -1.2559462e-07 -5.2391242e-07 -0.0065734909 0 1967800 -0.0065734928 -0.0065734928 -2.5697942e-07 -1.2375984e-07 -1.251102e-07 -5.2206823e-07 -0.0065734928 0 1967900 -0.0065734946 -0.0065734946 -2.5604871e-07 -1.2328199e-07 -1.2462952e-07 -5.2023461e-07 -0.0065734946 0 1968000 -0.0065734964 -0.0065734964 -2.5512393e-07 -1.228078e-07 -1.2415252e-07 -5.1841147e-07 -0.0065734964 0 1968100 -0.0065734982 -0.0065734982 -2.5420502e-07 -1.2233721e-07 -1.2367916e-07 -5.1659869e-07 -0.0065734982 0 1968200 -0.0065735 -0.0065735 -2.5329193e-07 -1.2187019e-07 -1.2320938e-07 -5.1479621e-07 -0.0065735 0 1968300 -0.0065735018 -0.0065735018 -2.5238459e-07 -1.2140669e-07 -1.2274315e-07 -5.1300394e-07 -0.0065735018 0 1968400 -0.0065735036 -0.0065735036 -2.5148294e-07 -1.2094665e-07 -1.2228041e-07 -5.1122177e-07 -0.0065735036 0 1968500 -0.0065735054 -0.0065735054 -2.5058692e-07 -1.2049003e-07 -1.2182111e-07 -5.0944963e-07 -0.0065735054 0 1968600 -0.0065735072 -0.0065735072 -2.4969648e-07 -1.2003679e-07 -1.2136521e-07 -5.0768743e-07 -0.0065735072 0 1968700 -0.0065735089 -0.0065735089 -2.4881154e-07 -1.1958688e-07 -1.2091267e-07 -5.0593508e-07 -0.0065735089 0 1968800 -0.0065735107 -0.0065735107 -2.4793207e-07 -1.1914026e-07 -1.2046344e-07 -5.0419253e-07 -0.0065735107 0 1968900 -0.0065735125 -0.0065735125 -2.4705801e-07 -1.1869689e-07 -1.2001749e-07 -5.0245966e-07 -0.0065735125 0 1969000 -0.0065735142 -0.0065735142 -2.4618929e-07 -1.1825673e-07 -1.1957475e-07 -5.0073639e-07 -0.0065735142 0 1969094 -0.0065735159 -0.0065735159 -2.4537752e-07 -1.1784586e-07 -1.1916149e-07 -4.9912521e-07 -0.0065735159 0 Loop time of 43.6636 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657330110039 -0.00657351584472 -0.00657351586216 Force two-norm initial, final = 1.92123e-05 4.17687e-06 Force max component initial, final = 1.35843e-05 8.0369e-07 Final line search alpha, max atom move = 1 8.0369e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.247 | 39.247 | 39.247 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4109 | 1.4109 | 1.4109 | 0.0 | 3.23 Output | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.05 Modify | 0.071675 | 0.071675 | 0.071675 | 0.0 | 0.16 Other | | 2.91 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969094 -0.0065723559 -0.0065723559 0.0015235592 3.0383592e-05 -0.00052794845 0.0050682425 -0.0065723559 0 1969100 -0.0065723567 -0.0065723567 0.00063937458 -0.00028852359 -0.00067904287 0.0028856902 -0.0065723567 0 1969200 -0.0065723593 -0.0065723593 -2.0775518e-07 1.9342666e-08 -9.8542588e-07 3.4281766e-07 -0.0065723593 0 1969300 -0.0065723614 -0.0065723614 -2.0522803e-07 5.1855504e-08 9.642346e-08 -7.6396306e-07 -0.0065723614 0 1969400 -0.0065723634 -0.0065723634 -2.0193473e-07 4.756256e-08 9.3416826e-08 -7.4678359e-07 -0.0065723634 0 1969500 -0.0065723655 -0.0065723655 -1.9886543e-07 4.4502043e-08 8.8784141e-08 -7.2988246e-07 -0.0065723655 0 1969600 -0.0065723674 -0.0065723674 -1.9600517e-07 4.1503382e-08 8.425276e-08 -7.1377164e-07 -0.0065723674 0 1969700 -0.0065723694 -0.0065723694 -1.9333978e-07 3.856308e-08 7.9825783e-08 -6.9840821e-07 -0.0065723694 0 1969800 -0.0065723713 -0.0065723713 -1.9085601e-07 3.56814e-08 7.5502032e-08 -6.8375147e-07 -0.0065723713 0 1969900 -0.0065723732 -0.0065723732 -1.8854145e-07 3.2858494e-08 7.1280264e-08 -6.6976311e-07 -0.0065723732 0 1970000 -0.006572375 -0.006572375 -1.8638451e-07 3.0094372e-08 6.7159133e-08 -6.5640705e-07 -0.006572375 0 1970100 -0.0065723768 -0.0065723768 -1.8437436e-07 2.7388957e-08 6.3137244e-08 -6.4364929e-07 -0.0065723768 0 1970200 -0.0065723786 -0.0065723786 -1.8250088e-07 2.4742046e-08 5.9213144e-08 -6.3145782e-07 -0.0065723786 0 1970300 -0.0065723803 -0.0065723803 -1.807546e-07 2.2153359e-08 5.5385309e-08 -6.1980245e-07 -0.0065723803 0 1970400 -0.0065723821 -0.0065723821 -1.7912668e-07 1.962252e-08 5.1652203e-08 -6.0865475e-07 -0.0065723821 0 1970500 -0.0065723838 -0.0065723838 -1.7760886e-07 1.7149109e-08 4.8012238e-08 -5.9798791e-07 -0.0065723838 0 1970600 -0.0065723854 -0.0065723854 -1.7619342e-07 1.4732611e-08 4.44638e-08 -5.8777666e-07 -0.0065723854 0 1970700 -0.0065723871 -0.0065723871 -1.7487315e-07 1.2372453e-08 4.1005249e-08 -5.7799717e-07 -0.0065723871 0 1970800 -0.0065723887 -0.0065723887 -1.7364132e-07 1.0068039e-08 3.763493e-08 -5.6862694e-07 -0.0065723887 0 1970900 -0.0065723904 -0.0065723904 -1.7249165e-07 7.8186755e-09 3.4351181e-08 -5.596448e-07 -0.0065723904 0 1971000 -0.0065723919 -0.0065723919 -1.7141824e-07 5.6236903e-09 3.1152331e-08 -5.5103073e-07 -0.0065723919 0 1971100 -0.0065723935 -0.0065723935 -1.7041562e-07 3.4823076e-09 2.8036694e-08 -5.4276585e-07 -0.0065723935 0 1971200 -0.0065723951 -0.0065723951 -1.6947866e-07 1.3937905e-09 2.5002587e-08 -5.3483236e-07 -0.0065723951 0 1971300 -0.0065723966 -0.0065723966 -1.686026e-07 -6.426966e-10 2.2048329e-08 -5.2721343e-07 -0.0065723966 0 1971400 -0.0065723981 -0.0065723981 -1.6778295e-07 -2.6279412e-09 1.9172263e-08 -5.1989318e-07 -0.0065723981 0 1971500 -0.0065723997 -0.0065723997 -1.6701558e-07 -4.5628199e-09 1.6372696e-08 -5.1285662e-07 -0.0065723997 0 1971600 -0.0065724012 -0.0065724012 -1.6629659e-07 -6.4481709e-09 1.3647994e-08 -5.0608959e-07 -0.0065724012 0 1971700 -0.0065724026 -0.0065724026 -1.6562235e-07 -8.2848693e-09 1.0996508e-08 -4.995787e-07 -0.0065724026 0 1971800 -0.0065724041 -0.0065724041 -1.649895e-07 -1.0073796e-08 8.4166168e-09 -4.9331131e-07 -0.0065724041 0 1971900 -0.0065724056 -0.0065724056 -1.6439487e-07 -1.1815839e-08 5.9066989e-09 -4.8727547e-07 -0.0065724056 0 1972000 -0.006572407 -0.006572407 -1.6383553e-07 -1.3511896e-08 3.4651725e-09 -4.8145987e-07 -0.006572407 0 1972100 -0.0065724084 -0.0065724084 -1.6330875e-07 -1.516286e-08 1.0904385e-09 -4.7585384e-07 -0.0065724084 0 1972200 -0.0065724098 -0.0065724098 -1.6281197e-07 -1.6769629e-08 -1.2190204e-09 -4.7044727e-07 -0.0065724098 0 1972300 -0.0065724112 -0.0065724112 -1.6234283e-07 -1.8333106e-08 -3.4647674e-09 -4.652306e-07 -0.0065724112 0 1972400 -0.0065724126 -0.0065724126 -1.6189909e-07 -1.9854183e-08 -5.6483007e-09 -4.601948e-07 -0.0065724126 0 1972500 -0.006572414 -0.006572414 -1.6147872e-07 -2.1333755e-08 -7.7710989e-09 -4.5533129e-07 -0.006572414 0 1972600 -0.0065724154 -0.0065724154 -1.6107977e-07 -2.2772695e-08 -9.8346407e-09 -4.5063198e-07 -0.0065724154 0 1972700 -0.0065724168 -0.0065724168 -1.6070049e-07 -2.4171895e-08 -1.1840361e-08 -4.460892e-07 -0.0065724168 0 1972800 -0.0065724181 -0.0065724181 -1.6033919e-07 -2.5532228e-08 -1.3789658e-08 -4.4169568e-07 -0.0065724181 0 1972900 -0.0065724195 -0.0065724195 -1.5999434e-07 -2.6854556e-08 -1.5683938e-08 -4.3744454e-07 -0.0065724195 0 1973000 -0.0065724208 -0.0065724208 -1.5966451e-07 -2.8139724e-08 -1.7524551e-08 -4.3332927e-07 -0.0065724208 0 1973100 -0.0065724221 -0.0065724221 -1.5934838e-07 -2.9388603e-08 -1.9312856e-08 -4.2934367e-07 -0.0065724221 0 1973200 -0.0065724235 -0.0065724235 -1.5904468e-07 -3.0601995e-08 -2.1050138e-08 -4.254819e-07 -0.0065724235 0 1973300 -0.0065724248 -0.0065724248 -1.5875227e-07 -3.1780742e-08 -2.2737695e-08 -4.2173839e-07 -0.0065724248 0 1973400 -0.0065724261 -0.0065724261 -1.584701e-07 -3.292565e-08 -2.4376777e-08 -4.1810788e-07 -0.0065724261 0 1973500 -0.0065724274 -0.0065724274 -1.5819718e-07 -3.4037539e-08 -2.5968632e-08 -4.1458537e-07 -0.0065724274 0 1973600 -0.0065724287 -0.0065724287 -1.5793258e-07 -3.5117163e-08 -2.751445e-08 -4.1116613e-07 -0.0065724287 0 1973700 -0.00657243 -0.00657243 -1.5767546e-07 -3.6165329e-08 -2.9015429e-08 -4.0784564e-07 -0.00657243 0 1973800 -0.0065724313 -0.0065724313 -1.5742503e-07 -3.7182767e-08 -3.0472704e-08 -4.0461962e-07 -0.0065724313 0 1973900 -0.0065724325 -0.0065724325 -1.5718057e-07 -3.8170236e-08 -3.1887423e-08 -4.0148404e-07 -0.0065724325 0 1974000 -0.0065724338 -0.0065724338 -1.569414e-07 -3.9128488e-08 -3.326069e-08 -3.9843503e-07 -0.0065724338 0 1974100 -0.0065724351 -0.0065724351 -1.5670691e-07 -4.0058232e-08 -3.4593576e-08 -3.9546893e-07 -0.0065724351 0 1974200 -0.0065724363 -0.0065724363 -1.5647651e-07 -4.0960157e-08 -3.588713e-08 -3.9258223e-07 -0.0065724363 0 1974300 -0.0065724376 -0.0065724376 -1.5624968e-07 -4.1834983e-08 -3.7142406e-08 -3.8977166e-07 -0.0065724376 0 1974400 -0.0065724388 -0.0065724388 -1.5602594e-07 -4.268338e-08 -3.8360386e-08 -3.8703406e-07 -0.0065724388 0 1974500 -0.00657244 -0.00657244 -1.5580485e-07 -4.3506027e-08 -3.9542072e-08 -3.8436644e-07 -0.00657244 0 1974600 -0.0065724413 -0.0065724413 -1.5558596e-07 -4.4303548e-08 -4.0688407e-08 -3.8176593e-07 -0.0065724413 0 1974700 -0.0065724425 -0.0065724425 -1.5536894e-07 -4.5076605e-08 -4.1800341e-08 -3.7922986e-07 -0.0065724425 0 1974800 -0.0065724437 -0.0065724437 -1.551534e-07 -4.5825814e-08 -4.2878781e-08 -3.7675561e-07 -0.0065724437 0 1974900 -0.0065724449 -0.0065724449 -1.5493905e-07 -4.6551784e-08 -4.3924614e-08 -3.7434075e-07 -0.0065724449 0 1975000 -0.0065724461 -0.0065724461 -1.5472559e-07 -4.7255129e-08 -4.4938723e-08 -3.7198292e-07 -0.0065724461 0 1975100 -0.0065724473 -0.0065724473 -1.5451275e-07 -4.7936409e-08 -4.5921943e-08 -3.696799e-07 -0.0065724473 0 1975200 -0.0065724486 -0.0065724486 -1.543003e-07 -4.8596213e-08 -4.68751e-08 -3.6742957e-07 -0.0065724486 0 1975300 -0.0065724497 -0.0065724497 -1.5408801e-07 -4.9235099e-08 -4.7799015e-08 -3.6522991e-07 -0.0065724497 0 1975400 -0.0065724509 -0.0065724509 -1.5387567e-07 -4.9853602e-08 -4.8694457e-08 -3.6307896e-07 -0.0065724509 0 1975500 -0.0065724521 -0.0065724521 -1.5366312e-07 -5.0452268e-08 -4.9562205e-08 -3.609749e-07 -0.0065724521 0 1975600 -0.0065724533 -0.0065724533 -1.5345019e-07 -5.1031611e-08 -5.0402991e-08 -3.5891598e-07 -0.0065724533 0 1975700 -0.0065724545 -0.0065724545 -1.5323673e-07 -5.1592136e-08 -5.1217549e-08 -3.5690049e-07 -0.0065724545 0 1975800 -0.0065724557 -0.0065724557 -1.530226e-07 -5.2134349e-08 -5.2006593e-08 -3.5492686e-07 -0.0065724557 0 1975900 -0.0065724568 -0.0065724568 -1.528077e-07 -5.265873e-08 -5.2770812e-08 -3.5299357e-07 -0.0065724568 0 1976000 -0.006572458 -0.006572458 -1.5259191e-07 -5.3165739e-08 -5.3510869e-08 -3.5109913e-07 -0.006572458 0 1976100 -0.0065724592 -0.0065724592 -1.5237514e-07 -5.3655854e-08 -5.4227421e-08 -3.4924215e-07 -0.0065724592 0 1976200 -0.0065724603 -0.0065724603 -1.5215731e-07 -5.4129519e-08 -5.4921118e-08 -3.474213e-07 -0.0065724603 0 1976300 -0.0065724615 -0.0065724615 -1.5193836e-07 -5.4587178e-08 -5.5592577e-08 -3.4563531e-07 -0.0065724615 0 1976400 -0.0065724626 -0.0065724626 -1.517182e-07 -5.5029247e-08 -5.6242381e-08 -3.4388297e-07 -0.0065724626 0 1976500 -0.0065724638 -0.0065724638 -1.5149679e-07 -5.5456147e-08 -5.6871141e-08 -3.4216309e-07 -0.0065724638 0 1976600 -0.0065724649 -0.0065724649 -1.5127409e-07 -5.5868289e-08 -5.747942e-08 -3.4047457e-07 -0.0065724649 0 1976700 -0.0065724661 -0.0065724661 -1.5105007e-07 -5.6266068e-08 -5.8067794e-08 -3.3881635e-07 -0.0065724661 0 1976800 -0.0065724672 -0.0065724672 -1.5082468e-07 -5.6649868e-08 -5.8636776e-08 -3.3718739e-07 -0.0065724672 0 1976900 -0.0065724683 -0.0065724683 -1.505979e-07 -5.7020064e-08 -5.9186923e-08 -3.3558672e-07 -0.0065724683 0 1977000 -0.0065724694 -0.0065724694 -1.5036972e-07 -5.7377032e-08 -5.9718738e-08 -3.340134e-07 -0.0065724694 0 1977100 -0.0065724706 -0.0065724706 -1.5014013e-07 -5.7721121e-08 -6.0232716e-08 -3.3246654e-07 -0.0065724706 0 1977200 -0.0065724717 -0.0065724717 -1.499091e-07 -5.8052679e-08 -6.0729351e-08 -3.3094527e-07 -0.0065724717 0 1977300 -0.0065724728 -0.0065724728 -1.4967664e-07 -5.8372047e-08 -6.1209108e-08 -3.2944877e-07 -0.0065724728 0 1977400 -0.0065724739 -0.0065724739 -1.4944276e-07 -5.8679559e-08 -6.1672466e-08 -3.2797624e-07 -0.0065724739 0 1977500 -0.006572475 -0.006572475 -1.4920744e-07 -5.8975533e-08 -6.2119853e-08 -3.2652694e-07 -0.006572475 0 1977600 -0.0065724761 -0.0065724761 -1.4897071e-07 -5.9260273e-08 -6.2551726e-08 -3.2510012e-07 -0.0065724761 0 1977700 -0.0065724772 -0.0065724772 -1.4873256e-07 -5.9534101e-08 -6.296849e-08 -3.2369508e-07 -0.0065724772 0 1977800 -0.0065724783 -0.0065724783 -1.4849302e-07 -5.9797308e-08 -6.3370569e-08 -3.2231117e-07 -0.0065724783 0 1977900 -0.0065724794 -0.0065724794 -1.482521e-07 -6.0050186e-08 -6.375837e-08 -3.2094775e-07 -0.0065724794 0 1978000 -0.0065724805 -0.0065724805 -1.4800982e-07 -6.0293014e-08 -6.4132282e-08 -3.1960417e-07 -0.0065724805 0 1978100 -0.0065724816 -0.0065724816 -1.4776619e-07 -6.0526049e-08 -6.4492675e-08 -3.1827985e-07 -0.0065724816 0 1978200 -0.0065724827 -0.0065724827 -1.4752125e-07 -6.0749581e-08 -6.483993e-08 -3.1697423e-07 -0.0065724827 0 1978300 -0.0065724838 -0.0065724838 -1.4727501e-07 -6.0963874e-08 -6.51744e-08 -3.1568675e-07 -0.0065724838 0 1978400 -0.0065724849 -0.0065724849 -1.470275e-07 -6.116917e-08 -6.5496455e-08 -3.1441688e-07 -0.0065724849 0 1978500 -0.0065724859 -0.0065724859 -1.4677874e-07 -6.136571e-08 -6.5806401e-08 -3.1316412e-07 -0.0065724859 0 1978600 -0.006572487 -0.006572487 -1.4652878e-07 -6.1553744e-08 -6.6104605e-08 -3.1192798e-07 -0.006572487 0 1978700 -0.0065724881 -0.0065724881 -1.4627761e-07 -6.1733496e-08 -6.6391361e-08 -3.1070798e-07 -0.0065724881 0 1978800 -0.0065724892 -0.0065724892 -1.4602529e-07 -6.19052e-08 -6.6667e-08 -3.0950367e-07 -0.0065724892 0 1978900 -0.0065724902 -0.0065724902 -1.4577185e-07 -6.2069076e-08 -6.6931826e-08 -3.0831464e-07 -0.0065724902 0 1979000 -0.0065724913 -0.0065724913 -1.455173e-07 -6.2225339e-08 -6.7186125e-08 -3.0714044e-07 -0.0065724913 0 1979094 -0.0065724923 -0.0065724923 -1.4527706e-07 -6.2365466e-08 -6.7415836e-08 -3.0604987e-07 -0.0065724923 0 Loop time of 43.7883 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657235592091 -0.00657249227182 -0.0065724922824 Force two-norm initial, final = 1.42324e-05 3.25247e-06 Force max component initial, final = 1.33711e-05 6.15638e-07 Final line search alpha, max atom move = 1 6.15638e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.3 | 39.3 | 39.3 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99995 | 0.99995 | 0.99995 | 0.0 | 2.28 Output | 0.019517 | 0.019517 | 0.019517 | 0.0 | 0.04 Modify | 0.067796 | 0.067796 | 0.067796 | 0.0 | 0.15 Other | | 3.401 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979094 -0.0065711047 -0.0065711047 0.0018275977 -0.0050410011 0.0052991576 0.0052246367 -0.0065711047 0 1979100 -0.0065711071 -0.0065711071 0.00076572552 -0.0039389943 0.0033217435 0.0029144274 -0.0065711071 0 1979200 -0.006571111 -0.006571111 -1.0360554e-07 -9.7923157e-06 9.3424869e-06 1.3901214e-07 -0.006571111 0 1979300 -0.0065711128 -0.0065711128 -1.0590605e-07 8.1386593e-07 -3.3308647e-07 -7.9849761e-07 -0.0065711128 0 1979400 -0.0065711146 -0.0065711146 -1.0299779e-07 8.1716095e-07 -3.5108067e-07 -7.7507363e-07 -0.0065711146 0 1979500 -0.0065711163 -0.0065711163 -1.0033032e-07 7.9254415e-07 -3.4094053e-07 -7.5259458e-07 -0.0065711163 0 1979600 -0.006571118 -0.006571118 -9.7898028e-08 7.6855332e-07 -3.3108007e-07 -7.3116733e-07 -0.006571118 0 1979700 -0.0065711196 -0.0065711196 -9.5683866e-08 7.4524795e-07 -3.2156528e-07 -7.1073427e-07 -0.0065711196 0 1979800 -0.0065711212 -0.0065711212 -9.3671913e-08 7.2260835e-07 -3.1238218e-07 -6.9124191e-07 -0.0065711212 0 1979900 -0.0065711228 -0.0065711228 -9.1847325e-08 7.0061514e-07 -3.0351724e-07 -6.7263987e-07 -0.0065711228 0 1980000 -0.0065711243 -0.0065711243 -9.0196258e-08 6.7924953e-07 -2.9495758e-07 -6.5488073e-07 -0.0065711243 0 1980100 -0.0065711258 -0.0065711258 -8.8705834e-08 6.5849321e-07 -2.8669092e-07 -6.3791979e-07 -0.0065711258 0 1980200 -0.0065711272 -0.0065711272 -8.7364023e-08 6.3832841e-07 -2.7870553e-07 -6.2171495e-07 -0.0065711272 0 1980300 -0.0065711286 -0.0065711286 -8.6159643e-08 6.1873786e-07 -2.7099024e-07 -6.0622655e-07 -0.0065711286 0 1980400 -0.00657113 -0.00657113 -8.5082273e-08 5.9970478e-07 -2.6353438e-07 -5.9141721e-07 -0.00657113 0 1980500 -0.0065711313 -0.0065711313 -8.4122195e-08 5.8121287e-07 -2.5632779e-07 -5.7725167e-07 -0.0065711313 0 1980600 -0.0065711327 -0.0065711327 -8.3270365e-08 5.6324631e-07 -2.4936073e-07 -5.6369668e-07 -0.0065711327 0 1980700 -0.0065711339 -0.0065711339 -8.2518368e-08 5.4578973e-07 -2.4262393e-07 -5.507209e-07 -0.0065711339 0 1980800 -0.0065711352 -0.0065711352 -8.1858368e-08 5.2882818e-07 -2.3610852e-07 -5.3829476e-07 -0.0065711352 0 1980900 -0.0065711365 -0.0065711365 -8.1283071e-08 5.1234717e-07 -2.2980604e-07 -5.2639034e-07 -0.0065711365 0 1981000 -0.0065711377 -0.0065711377 -8.0785699e-08 4.9633262e-07 -2.2370839e-07 -5.1498133e-07 -0.0065711377 0 1981100 -0.0065711389 -0.0065711389 -8.0359915e-08 4.8077089e-07 -2.1780781e-07 -5.0404283e-07 -0.0065711389 0 1981200 -0.0065711401 -0.0065711401 -7.9999879e-08 4.6564868e-07 -2.1209691e-07 -4.9355141e-07 -0.0065711401 0 1981300 -0.0065711412 -0.0065711412 -7.9700107e-08 4.5095313e-07 -2.065686e-07 -4.8348485e-07 -0.0065711412 0 1981400 -0.0065711424 -0.0065711424 -7.9455535e-08 4.3667172e-07 -2.012161e-07 -4.7382222e-07 -0.0065711424 0 1981500 -0.0065711435 -0.0065711435 -7.9261437e-08 4.2279233e-07 -1.9603293e-07 -4.6454372e-07 -0.0065711435 0 1981600 -0.0065711446 -0.0065711446 -7.9113434e-08 4.0930318e-07 -1.9101284e-07 -4.5563064e-07 -0.0065711446 0 1981700 -0.0065711457 -0.0065711457 -7.9007465e-08 3.9619284e-07 -1.8614991e-07 -4.4706532e-07 -0.0065711457 0 1981800 -0.0065711468 -0.0065711468 -7.8939745e-08 3.834502e-07 -1.8143844e-07 -4.38831e-07 -0.0065711468 0 1981900 -0.0065711478 -0.0065711478 -7.8906763e-08 3.7106453e-07 -1.7687294e-07 -4.3091188e-07 -0.0065711478 0 1982000 -0.0065711489 -0.0065711489 -7.8905265e-08 3.5902536e-07 -1.7244819e-07 -4.2329297e-07 -0.0065711489 0 1982100 -0.0065711499 -0.0065711499 -7.8932249e-08 3.4732254e-07 -1.6815917e-07 -4.1596012e-07 -0.0065711499 0 1982200 -0.0065711509 -0.0065711509 -7.8984893e-08 3.3594628e-07 -1.6400104e-07 -4.0889992e-07 -0.0065711509 0 1982300 -0.0065711519 -0.0065711519 -7.9060621e-08 3.24887e-07 -1.5996919e-07 -4.0209967e-07 -0.0065711519 0 1982400 -0.0065711529 -0.0065711529 -7.9157029e-08 3.1413546e-07 -1.560592e-07 -3.9554735e-07 -0.0065711529 0 1982500 -0.0065711539 -0.0065711539 -7.9271893e-08 3.0368266e-07 -1.5226679e-07 -3.8923155e-07 -0.0065711539 0 1982600 -0.0065711549 -0.0065711549 -7.9403154e-08 2.935199e-07 -1.4858789e-07 -3.8314147e-07 -0.0065711549 0 1982700 -0.0065711558 -0.0065711558 -7.9548918e-08 2.8363872e-07 -1.4501857e-07 -3.772669e-07 -0.0065711558 0 1982800 -0.0065711568 -0.0065711568 -7.9707434e-08 2.740309e-07 -1.4155507e-07 -3.7159813e-07 -0.0065711568 0 1982900 -0.0065711577 -0.0065711577 -7.9877056e-08 2.6468851e-07 -1.3819375e-07 -3.6612593e-07 -0.0065711577 0 1983000 -0.0065711587 -0.0065711587 -8.0056308e-08 2.5560382e-07 -1.3493115e-07 -3.608416e-07 -0.0065711587 0 1983100 -0.0065711596 -0.0065711596 -8.0243802e-08 2.4676933e-07 -1.3176391e-07 -3.5573683e-07 -0.0065711596 0 1983200 -0.0065711605 -0.0065711605 -8.0438269e-08 2.3817778e-07 -1.2868882e-07 -3.5080377e-07 -0.0065711605 0 1983300 -0.0065711614 -0.0065711614 -8.0638533e-08 2.2982212e-07 -1.2570279e-07 -3.4603494e-07 -0.0065711614 0 1983400 -0.0065711623 -0.0065711623 -8.0843529e-08 2.2169552e-07 -1.2280285e-07 -3.4142326e-07 -0.0065711623 0 1983500 -0.0065711632 -0.0065711632 -8.1052249e-08 2.1379135e-07 -1.1998612e-07 -3.3696198e-07 -0.0065711632 0 1983600 -0.0065711641 -0.0065711641 -8.1263804e-08 2.0610316e-07 -1.1724987e-07 -3.326447e-07 -0.0065711641 0 1983700 -0.006571165 -0.006571165 -8.147735e-08 1.9862471e-07 -1.1459143e-07 -3.2846533e-07 -0.006571165 0 1983800 -0.0065711659 -0.0065711659 -8.169214e-08 1.9134995e-07 -1.1200828e-07 -3.2441809e-07 -0.0065711659 0 1983900 -0.0065711668 -0.0065711668 -8.1907457e-08 1.8427302e-07 -1.0949793e-07 -3.2049746e-07 -0.0065711668 0 1984000 -0.0065711676 -0.0065711676 -8.2122675e-08 1.7738821e-07 -1.0705802e-07 -3.1669821e-07 -0.0065711676 0 1984100 -0.0065711685 -0.0065711685 -8.2337219e-08 1.7068999e-07 -1.0468629e-07 -3.1301535e-07 -0.0065711685 0 1984200 -0.0065711693 -0.0065711693 -8.2550552e-08 1.64173e-07 -1.0238052e-07 -3.0944414e-07 -0.0065711693 0 1984300 -0.0065711702 -0.0065711702 -8.2762219e-08 1.5783203e-07 -1.0013862e-07 -3.0598006e-07 -0.0065711702 0 1984400 -0.006571171 -0.006571171 -8.2971756e-08 1.5166205e-07 -9.7958533e-08 -3.0261878e-07 -0.006571171 0 1984500 -0.0065711719 -0.0065711719 -8.3178801e-08 1.4565815e-07 -9.5838304e-08 -2.9935625e-07 -0.0065711719 0 1984600 -0.0065711727 -0.0065711727 -8.3382981e-08 1.398156e-07 -9.3776028e-08 -2.9618851e-07 -0.0065711727 0 1984700 -0.0065711735 -0.0065711735 -8.3583994e-08 1.3412977e-07 -9.1769895e-08 -2.9311186e-07 -0.0065711735 0 1984800 -0.0065711743 -0.0065711743 -8.378154e-08 1.2859621e-07 -8.9818106e-08 -2.9012272e-07 -0.0065711743 0 1984900 -0.0065711752 -0.0065711752 -8.3975394e-08 1.2321056e-07 -8.7919016e-08 -2.8721772e-07 -0.0065711752 0 1985000 -0.006571176 -0.006571176 -8.4165303e-08 1.1796865e-07 -8.6070938e-08 -2.8439362e-07 -0.006571176 0 1985100 -0.0065711768 -0.0065711768 -8.4351093e-08 1.1286636e-07 -8.4272307e-08 -2.8164733e-07 -0.0065711768 0 1985200 -0.0065711776 -0.0065711776 -8.4532578e-08 1.0789975e-07 -8.2521594e-08 -2.7897589e-07 -0.0065711776 0 1985300 -0.0065711784 -0.0065711784 -8.4709616e-08 1.0306498e-07 -8.0817324e-08 -2.7637651e-07 -0.0065711784 0 1985400 -0.0065711792 -0.0065711792 -8.488207e-08 9.8358324e-08 -7.9158076e-08 -2.7384646e-07 -0.0065711792 0 1985500 -0.00657118 -0.00657118 -8.5049837e-08 9.3776156e-08 -7.7542471e-08 -2.713832e-07 -0.00657118 0 1985600 -0.0065711807 -0.0065711807 -8.521282e-08 8.9314965e-08 -7.5969182e-08 -2.6898424e-07 -0.0065711807 0 1985700 -0.0065711815 -0.0065711815 -8.5370947e-08 8.4971352e-08 -7.4436931e-08 -2.6664726e-07 -0.0065711815 0 1985800 -0.0065711823 -0.0065711823 -8.5524149e-08 8.074202e-08 -7.294446e-08 -2.6437001e-07 -0.0065711823 0 1985900 -0.0065711831 -0.0065711831 -8.5672391e-08 7.6623748e-08 -7.1490606e-08 -2.6215032e-07 -0.0065711831 0 1986000 -0.0065711839 -0.0065711839 -8.5815626e-08 7.2613437e-08 -7.0074185e-08 -2.5998613e-07 -0.0065711839 0 1986100 -0.0065711846 -0.0065711846 -8.5953838e-08 6.8708064e-08 -6.8694093e-08 -2.5787548e-07 -0.0065711846 0 1986200 -0.0065711854 -0.0065711854 -8.6087009e-08 6.4904693e-08 -6.7349235e-08 -2.5581648e-07 -0.0065711854 0 1986300 -0.0065711862 -0.0065711862 -8.621514e-08 6.1200496e-08 -6.6038582e-08 -2.5380733e-07 -0.0065711862 0 1986400 -0.0065711869 -0.0065711869 -8.6338234e-08 5.7592697e-08 -6.4761115e-08 -2.5184628e-07 -0.0065711869 0 1986500 -0.0065711877 -0.0065711877 -8.6456309e-08 5.4078633e-08 -6.3515861e-08 -2.499317e-07 -0.0065711877 0 1986600 -0.0065711884 -0.0065711884 -8.6569379e-08 5.0655689e-08 -6.2301863e-08 -2.4806196e-07 -0.0065711884 0 1986700 -0.0065711892 -0.0065711892 -8.6677475e-08 4.7321368e-08 -6.1118224e-08 -2.4623557e-07 -0.0065711892 0 1986800 -0.0065711899 -0.0065711899 -8.6780629e-08 4.4073201e-08 -5.9964053e-08 -2.4445104e-07 -0.0065711899 0 1986900 -0.0065711907 -0.0065711907 -8.6878882e-08 4.0908814e-08 -5.8838495e-08 -2.4270696e-07 -0.0065711907 0 1987000 -0.0065711914 -0.0065711914 -8.6972279e-08 3.7825909e-08 -5.7740724e-08 -2.4100202e-07 -0.0065711914 0 1987100 -0.0065711922 -0.0065711922 -8.7060858e-08 3.4822241e-08 -5.666993e-08 -2.3933489e-07 -0.0065711922 0 1987200 -0.0065711929 -0.0065711929 -8.7144694e-08 3.1895632e-08 -5.5625361e-08 -2.3770435e-07 -0.0065711929 0 1987300 -0.0065711936 -0.0065711936 -8.7223815e-08 2.9043985e-08 -5.4606239e-08 -2.3610919e-07 -0.0065711936 0 1987400 -0.0065711944 -0.0065711944 -8.7298294e-08 2.6265246e-08 -5.3611851e-08 -2.3454828e-07 -0.0065711944 0 1987500 -0.0065711951 -0.0065711951 -8.7368194e-08 2.3557417e-08 -5.2641499e-08 -2.330205e-07 -0.0065711951 0 1987600 -0.0065711958 -0.0065711958 -8.7433574e-08 2.0918591e-08 -5.1694493e-08 -2.3152482e-07 -0.0065711958 0 1987700 -0.0065711965 -0.0065711965 -8.7494504e-08 1.8346861e-08 -5.0770182e-08 -2.3006019e-07 -0.0065711965 0 1987800 -0.0065711973 -0.0065711973 -8.7551037e-08 1.5840445e-08 -4.9867905e-08 -2.2862565e-07 -0.0065711973 0 1987900 -0.006571198 -0.006571198 -8.7603259e-08 1.3397543e-08 -4.8987075e-08 -2.2722025e-07 -0.006571198 0 1988000 -0.0065711987 -0.0065711987 -8.7651238e-08 1.101646e-08 -4.8127077e-08 -2.258431e-07 -0.0065711987 0 1988100 -0.0065711994 -0.0065711994 -8.7695048e-08 8.695507e-09 -4.7287335e-08 -2.2449331e-07 -0.0065711994 0 1988200 -0.0065712001 -0.0065712001 -8.7734745e-08 6.4331015e-09 -4.6467279e-08 -2.2317006e-07 -0.0065712001 0 1988300 -0.0065712008 -0.0065712008 -8.7770419e-08 4.227636e-09 -4.5666373e-08 -2.2187252e-07 -0.0065712008 0 1988400 -0.0065712015 -0.0065712015 -8.7802125e-08 2.0776143e-09 -4.4884073e-08 -2.2059992e-07 -0.0065712015 0 1988500 -0.0065712022 -0.0065712022 -8.7829956e-08 -1.8468703e-11 -4.4119889e-08 -2.1935151e-07 -0.0065712022 0 1988600 -0.0065712029 -0.0065712029 -8.7853979e-08 -2.0620344e-09 -4.3373315e-08 -2.1812659e-07 -0.0065712029 0 1988700 -0.0065712036 -0.0065712036 -8.787425e-08 -4.0544755e-09 -4.2643858e-08 -2.1692442e-07 -0.0065712036 0 1988800 -0.0065712043 -0.0065712043 -8.7890871e-08 -5.9971808e-09 -4.1931067e-08 -2.1574437e-07 -0.0065712043 0 1988900 -0.006571205 -0.006571205 -8.7903902e-08 -7.8914478e-09 -4.123449e-08 -2.1458577e-07 -0.006571205 0 1989000 -0.0065712057 -0.0065712057 -8.791341e-08 -9.7385485e-09 -4.0553685e-08 -2.13448e-07 -0.0065712057 0 1989094 -0.0065712064 -0.0065712064 -8.791921e-08 -1.143295e-08 -3.9927724e-08 -2.1239696e-07 -0.0065712064 0 Loop time of 43.7523 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657110467181 -0.00657120638324 -0.00657120639016 Force two-norm initial, final = 2.41193e-05 2.63055e-06 Force max component initial, final = 1.39814e-05 4.98115e-07 Final line search alpha, max atom move = 1 4.98115e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.469 | 39.469 | 39.469 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91059 | 0.91059 | 0.91059 | 0.0 | 2.08 Output | 0.039982 | 0.039982 | 0.039982 | 0.0 | 0.09 Modify | 0.051628 | 0.051628 | 0.051628 | 0.0 | 0.12 Other | | 3.281 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989094 -0.0065695489 -0.0065695489 0.0021394333 -0.0060177974 0.0051326548 0.0073034425 -0.0065695489 0 1989098 -0.006569551 -0.006569551 0.0013844645 -0.0053361472 0.0040029455 0.0054865953 -0.006569551 0 Loop time of 0.0284491 on 1 procs for 4 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656954888509 -0.00656955099995 -0.00656955099995 Force two-norm initial, final = 2.89172e-05 2.34215e-05 Force max component initial, final = 1.92715e-05 1.44773e-05 Final line search alpha, max atom move = 0.5 7.23864e-06 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028045 | 0.028045 | 0.028045 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.02 Other | | 0.0002937 | | | 1.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989098 -0.006567293 -0.006567293 0.0043712014 -0.010773567 0.0089372692 0.014949902 -0.006567293 0 1989100 -0.0065672985 -0.0065672985 0.0032674641 -0.010017322 0.007485358 0.012334356 -0.0065672985 0 1989200 -0.0065673253 -0.0065673253 -4.3890034e-07 -1.7727516e-05 1.8035304e-05 -1.6244892e-06 -0.0065673253 0 1989300 -0.0065673356 -0.0065673356 -4.1225831e-07 8.0843138e-06 -4.4561715e-06 -4.8649172e-06 -0.0065673356 0 1989400 -0.0065673454 -0.0065673454 -3.6993948e-07 7.9141073e-06 -4.3783935e-06 -4.6455322e-06 -0.0065673454 0 1989500 -0.0065673546 -0.0065673546 -3.3087753e-07 7.6827369e-06 -4.2363019e-06 -4.4390675e-06 -0.0065673546 0 1989600 -0.0065673634 -0.0065673634 -2.9486823e-07 7.4588146e-06 -4.0995965e-06 -4.2438228e-06 -0.0065673634 0 1989700 -0.0065673717 -0.0065673717 -2.6169108e-07 7.2422594e-06 -3.9682225e-06 -4.0591101e-06 -0.0065673717 0 1989800 -0.0065673796 -0.0065673796 -2.3114115e-07 7.032806e-06 -3.8419358e-06 -3.8842936e-06 -0.0065673796 0 1989900 -0.0065673871 -0.0065673871 -2.0302811e-07 6.8301989e-06 -3.7205043e-06 -3.7187789e-06 -0.0065673871 0 1990000 -0.0065673942 -0.0065673942 -1.7717509e-07 6.6341929e-06 -3.6037085e-06 -3.5620097e-06 -0.0065673942 0 1990100 -0.0065674009 -0.0065674009 -1.5341783e-07 6.4445522e-06 -3.4913401e-06 -3.4134657e-06 -0.0065674009 0 1990200 -0.0065674073 -0.0065674073 -1.3160371e-07 6.2610503e-06 -3.3832018e-06 -3.2726596e-06 -0.0065674073 0 1990300 -0.0065674134 -0.0065674134 -1.1159093e-07 6.0834693e-06 -3.2791065e-06 -3.1391356e-06 -0.0065674134 0 1990400 -0.0065674192 -0.0065674192 -9.3247771e-08 5.9115998e-06 -3.1788766e-06 -3.0124666e-06 -0.0065674192 0 1990500 -0.0065674247 -0.0065674247 -7.6451861e-08 5.7452406e-06 -3.0823435e-06 -2.8922527e-06 -0.0065674247 0 1990600 -0.00656743 -0.00656743 -6.10895e-08 5.5841979e-06 -2.9893472e-06 -2.7781192e-06 -0.00656743 0 1990700 -0.006567435 -0.006567435 -4.705509e-08 5.4282857e-06 -2.8997357e-06 -2.6697152e-06 -0.006567435 0 1990800 -0.0065674398 -0.0065674398 -3.4250518e-08 5.2773246e-06 -2.8133646e-06 -2.5667115e-06 -0.0065674398 0 1990900 -0.0065674443 -0.0065674443 -2.2584636e-08 5.1311422e-06 -2.7300966e-06 -2.4687996e-06 -0.0065674443 0 1991000 -0.0065674487 -0.0065674487 -1.1972775e-08 4.9895728e-06 -2.6498009e-06 -2.3756902e-06 -0.0065674487 0 1991100 -0.0065674529 -0.0065674529 -2.3362997e-09 4.8524565e-06 -2.5723535e-06 -2.2871119e-06 -0.0065674529 0 1991200 -0.0065674568 -0.0065674568 6.39784e-09 4.7196397e-06 -2.4976361e-06 -2.2028101e-06 -0.0065674568 0 1991300 -0.0065674606 -0.0065674606 1.4297487e-08 4.5909745e-06 -2.4255362e-06 -2.1225459e-06 -0.0065674606 0 1991400 -0.0065674643 -0.0065674643 2.1425659e-08 4.4663184e-06 -2.3559465e-06 -2.0460949e-06 -0.0065674643 0 1991500 -0.0065674677 -0.0065674677 2.7840874e-08 4.3455341e-06 -2.2887649e-06 -1.9732465e-06 -0.0065674677 0 1991600 -0.0065674711 -0.0065674711 3.3597465e-08 4.2284895e-06 -2.2238942e-06 -1.9038029e-06 -0.0065674711 0 1991700 -0.0065674743 -0.0065674743 3.8745899e-08 4.1150574e-06 -2.1612415e-06 -1.8375782e-06 -0.0065674743 0 1991800 -0.0065674773 -0.0065674773 4.3333025e-08 4.0051152e-06 -2.1007183e-06 -1.7743978e-06 -0.0065674773 0 1991900 -0.0065674803 -0.0065674803 4.7402329e-08 3.8985448e-06 -2.0422403e-06 -1.7140975e-06 -0.0065674803 0 1992000 -0.0065674831 -0.0065674831 5.099419e-08 3.7952323e-06 -1.9857269e-06 -1.6565228e-06 -0.0065674831 0 1992100 -0.0065674858 -0.0065674858 5.4146073e-08 3.6950681e-06 -1.9311012e-06 -1.6015287e-06 -0.0065674858 0 1992200 -0.0065674884 -0.0065674884 5.6892766e-08 3.5979465e-06 -1.8782898e-06 -1.5489785e-06 -0.0065674884 0 1992300 -0.0065674909 -0.0065674909 5.9266531e-08 3.5037656e-06 -1.8272224e-06 -1.4987436e-06 -0.0065674909 0 1992400 -0.0065674934 -0.0065674934 6.1297323e-08 3.4124273e-06 -1.7778321e-06 -1.4507032e-06 -0.0065674934 0 1992500 -0.0065674957 -0.0065674957 6.3012898e-08 3.3238368e-06 -1.7300548e-06 -1.4047432e-06 -0.0065674957 0 1992600 -0.0065674979 -0.0065674979 6.4439032e-08 3.2379028e-06 -1.6838293e-06 -1.3607564e-06 -0.0065674979 0 1992700 -0.0065675001 -0.0065675001 6.5599622e-08 3.1545374e-06 -1.639097e-06 -1.3186416e-06 -0.0065675001 0 1992800 -0.0065675022 -0.0065675022 6.6516796e-08 3.0736557e-06 -1.5958018e-06 -1.2783035e-06 -0.0065675022 0 1992900 -0.0065675042 -0.0065675042 6.7211094e-08 2.9951758e-06 -1.55389e-06 -1.2396525e-06 -0.0065675042 0 1993000 -0.0065675062 -0.0065675062 6.7701556e-08 2.9190188e-06 -1.5133104e-06 -1.2026036e-06 -0.0065675062 0 1993100 -0.006567508 -0.006567508 6.8005799e-08 2.8451084e-06 -1.4740138e-06 -1.1670772e-06 -0.006567508 0 1993200 -0.0065675099 -0.0065675099 6.8140167e-08 2.7733713e-06 -1.4359531e-06 -1.1329977e-06 -0.0065675099 0 1993300 -0.0065675116 -0.0065675116 6.8119776e-08 2.7037365e-06 -1.3990832e-06 -1.100294e-06 -0.0065675116 0 1993400 -0.0065675133 -0.0065675133 6.7958632e-08 2.6361357e-06 -1.3633609e-06 -1.0688989e-06 -0.0065675133 0 1993500 -0.006567515 -0.006567515 6.7669699e-08 2.5705028e-06 -1.3287447e-06 -1.038749e-06 -0.006567515 0 1993600 -0.0065675166 -0.0065675166 6.7264961e-08 2.5067742e-06 -1.2951949e-06 -1.0097844e-06 -0.0065675166 0 1993700 -0.0065675181 -0.0065675181 6.6755501e-08 2.4448883e-06 -1.2626734e-06 -9.8194837e-07 -0.0065675181 0 1993800 -0.0065675196 -0.0065675196 6.6151596e-08 2.3847858e-06 -1.2311436e-06 -9.5518737e-07 -0.0065675196 0 1993900 -0.0065675211 -0.0065675211 6.5462705e-08 2.3264094e-06 -1.2005706e-06 -9.2945078e-07 -0.0065675211 0 1994000 -0.0065675225 -0.0065675225 6.4697587e-08 2.269704e-06 -1.1709205e-06 -9.0469068e-07 -0.0065675225 0 1994100 -0.0065675239 -0.0065675239 6.3864322e-08 2.2146159e-06 -1.1421612e-06 -8.8086177e-07 -0.0065675239 0 1994200 -0.0065675253 -0.0065675253 6.2970379e-08 2.1610938e-06 -1.1142616e-06 -8.5792111e-07 -0.0065675253 0 1994300 -0.0065675266 -0.0065675266 6.2022625e-08 2.1090878e-06 -1.0871918e-06 -8.3582809e-07 -0.0065675266 0 1994400 -0.0065675278 -0.0065675278 6.1027416e-08 2.0585499e-06 -1.0609234e-06 -8.1454424e-07 -0.0065675278 0 1994500 -0.0065675291 -0.0065675291 5.9990598e-08 2.0094335e-06 -1.0354287e-06 -7.9403308e-07 -0.0065675291 0 1994600 -0.0065675303 -0.0065675303 5.8917547e-08 1.961694e-06 -1.0106813e-06 -7.7426006e-07 -0.0065675303 0 1994700 -0.0065675315 -0.0065675315 5.7813232e-08 1.9152879e-06 -9.8665584e-07 -7.5519241e-07 -0.0065675315 0 1994800 -0.0065675326 -0.0065675326 5.6682192e-08 1.8701735e-06 -9.6332786e-07 -7.3679906e-07 -0.0065675326 0 1994900 -0.0065675337 -0.0065675337 5.5528604e-08 1.8263102e-06 -9.4067388e-07 -7.1905055e-07 -0.0065675337 0 1995000 -0.0065675348 -0.0065675348 5.4356327e-08 1.7836591e-06 -9.1867129e-07 -7.0191886e-07 -0.0065675348 0 1995100 -0.0065675359 -0.0065675359 5.3168878e-08 1.7421824e-06 -8.9729833e-07 -6.8537745e-07 -0.0065675359 0 1995200 -0.0065675369 -0.0065675369 5.1969481e-08 1.7018436e-06 -8.765341e-07 -6.6940109e-07 -0.0065675369 0 1995300 -0.006567538 -0.006567538 5.0761089e-08 1.6626075e-06 -8.5635845e-07 -6.5396581e-07 -0.006567538 0 1995400 -0.006567539 -0.006567539 4.9546406e-08 1.62444e-06 -8.3675199e-07 -6.3904883e-07 -0.006567539 0 1995500 -0.0065675399 -0.0065675399 4.832788e-08 1.5873082e-06 -8.1769608e-07 -6.2462853e-07 -0.0065675399 0 1995600 -0.0065675409 -0.0065675409 4.7107777e-08 1.5511803e-06 -7.9917272e-07 -6.1068428e-07 -0.0065675409 0 1995700 -0.0065675418 -0.0065675418 4.5888139e-08 1.5160255e-06 -7.811646e-07 -5.9719651e-07 -0.0065675418 0 1995800 -0.0065675427 -0.0065675427 4.4670822e-08 1.4818141e-06 -7.6365503e-07 -5.8414658e-07 -0.0065675427 0 1995900 -0.0065675436 -0.0065675436 4.3457502e-08 1.4485172e-06 -7.4662798e-07 -5.7151675e-07 -0.0065675436 0 1996000 -0.0065675445 -0.0065675445 4.224972e-08 1.4161072e-06 -7.3006793e-07 -5.5929012e-07 -0.0065675445 0 1996100 -0.0065675454 -0.0065675454 4.104884e-08 1.3845571e-06 -7.1395995e-07 -5.474506e-07 -0.0065675454 0 1996200 -0.0065675462 -0.0065675462 3.985611e-08 1.3538409e-06 -6.9828967e-07 -5.3598287e-07 -0.0065675462 0 1996300 -0.006567547 -0.006567547 3.8672646e-08 1.3239334e-06 -6.8304319e-07 -5.248723e-07 -0.006567547 0 1996400 -0.0065675479 -0.0065675479 3.7499434e-08 1.2948104e-06 -6.6820716e-07 -5.1410495e-07 -0.0065675479 0 1996500 -0.0065675487 -0.0065675487 3.6337375e-08 1.2664483e-06 -6.5376866e-07 -5.0366753e-07 -0.0065675487 0 1996600 -0.0065675494 -0.0065675494 3.5187261e-08 1.2388244e-06 -6.3971524e-07 -4.9354736e-07 -0.0065675494 0 1996700 -0.0065675502 -0.0065675502 3.404978e-08 1.2119166e-06 -6.2603489e-07 -4.8373236e-07 -0.0065675502 0 1996800 -0.006567551 -0.006567551 3.2925554e-08 1.1857036e-06 -6.1271602e-07 -4.7421094e-07 -0.006567551 0 1996900 -0.0065675517 -0.0065675517 3.1815118e-08 1.1601649e-06 -5.9974745e-07 -4.6497208e-07 -0.0065675517 0 1997000 -0.0065675525 -0.0065675525 3.0718942e-08 1.1352804e-06 -5.8711838e-07 -4.5600523e-07 -0.0065675525 0 1997100 -0.0065675532 -0.0065675532 2.9637419e-08 1.111031e-06 -5.7481839e-07 -4.4730033e-07 -0.0065675532 0 1997200 -0.0065675539 -0.0065675539 2.8570891e-08 1.0873978e-06 -5.6283742e-07 -4.3884773e-07 -0.0065675539 0 1997300 -0.0065675546 -0.0065675546 2.751963e-08 1.0643629e-06 -5.5116576e-07 -4.3063825e-07 -0.0065675546 0 1997400 -0.0065675553 -0.0065675553 2.648388e-08 1.0419087e-06 -5.3979401e-07 -4.2266305e-07 -0.0065675553 0 1997500 -0.006567556 -0.006567556 2.5463834e-08 1.0200183e-06 -5.2871311e-07 -4.149137e-07 -0.006567556 0 1997600 -0.0065675566 -0.0065675566 2.4459614e-08 9.9867531e-07 -5.1791431e-07 -4.0738216e-07 -0.0065675566 0 1997700 -0.0065675573 -0.0065675573 2.3471343e-08 9.7786384e-07 -5.0738914e-07 -4.0006068e-07 -0.0065675573 0 1997800 -0.0065675579 -0.0065675579 2.2499075e-08 9.5756854e-07 -4.9712943e-07 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-0.0065675634 0 1998800 -0.0065675639 -0.0065675639 1.3651916e-08 7.7995161e-07 -4.0751782e-07 -3.3147804e-07 -0.0065675639 0 1998900 -0.0065675645 -0.0065675645 1.2852746e-08 7.6444813e-07 -3.997103e-07 -3.261796e-07 -0.0065675645 0 1999000 -0.0065675651 -0.0065675651 1.2068558e-08 7.4931011e-07 -3.920889e-07 -3.2101554e-07 -0.0065675651 0 1999098 -0.0065675656 -0.0065675656 1.1314415e-08 7.3481962e-07 -3.8479541e-07 -3.1608096e-07 -0.0065675656 0 Loop time of 43.7212 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656729302114 -0.00656756558197 -0.00656756558741 Force two-norm initial, final = 5.51011e-05 2.33241e-06 Force max component initial, final = 3.94499e-05 3.94464e-07 Final line search alpha, max atom move = 1 3.94464e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1338 | 1.1338 | 1.1338 | 0.0 | 2.59 Output | 0.043972 | 0.043972 | 0.043972 | 0.0 | 0.10 Modify | 0.031205 | 0.031205 | 0.031205 | 0.0 | 0.07 Other | | 3.216 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999098 -0.0065656023 -0.0065656023 0.0026158966 -0.0045556579 0.0038748777 0.0085284701 -0.0065656023 0 1999100 -0.0065656037 -0.0065656037 0.0019580513 -0.0043162054 0.0031659599 0.0070243995 -0.0065656037 0 1999200 -0.0065656117 -0.0065656117 1.3845137e-07 -5.0586647e-06 6.1053952e-06 -6.3137642e-07 -0.0065656117 0 1999300 -0.0065656157 -0.0065656157 1.4404083e-07 6.054572e-06 -3.1394213e-06 -2.4830282e-06 -0.0065656157 0 1999400 -0.0065656195 -0.0065656195 1.4931606e-07 5.9159988e-06 -3.0770801e-06 -2.3909705e-06 -0.0065656195 0 1999500 -0.0065656232 -0.0065656232 1.5382407e-07 5.7534215e-06 -2.9882124e-06 -2.3037369e-06 -0.0065656232 0 1999600 -0.0065656266 -0.0065656266 1.5763837e-07 5.5959662e-06 -2.9023813e-06 -2.2206698e-06 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-0.0065657181 0 2007000 -0.0065657186 -0.0065657186 4.9171722e-08 1.0219706e-06 -5.1964969e-07 -3.5480572e-07 -0.0065657186 0 2007100 -0.0065657191 -0.0065657191 4.8000571e-08 1.0031897e-06 -5.1023755e-07 -3.489504e-07 -0.0065657191 0 2007200 -0.0065657196 -0.0065657196 4.6854305e-08 9.8485509e-07 -5.0105084e-07 -3.4324133e-07 -0.0065657196 0 2007300 -0.0065657201 -0.0065657201 4.5732431e-08 9.6695418e-07 -4.9208303e-07 -3.3767386e-07 -0.0065657201 0 2007400 -0.0065657205 -0.0065657205 4.4634456e-08 9.4947465e-07 -4.8332782e-07 -3.3224345e-07 -0.0065657205 0 2007500 -0.006565721 -0.006565721 4.3559865e-08 9.3240457e-07 -4.7477913e-07 -3.2694584e-07 -0.006565721 0 2007600 -0.0065657214 -0.0065657214 4.2508201e-08 9.1573245e-07 -4.6643104e-07 -3.2177681e-07 -0.0065657214 0 2007700 -0.0065657219 -0.0065657219 4.1478966e-08 8.9944712e-07 -4.5827784e-07 -3.1673239e-07 -0.0065657219 0 2007800 -0.0065657223 -0.0065657223 4.0471676e-08 8.8353773e-07 -4.50314e-07 -3.1180871e-07 -0.0065657223 0 2007900 -0.0065657228 -0.0065657228 3.9485865e-08 8.6799385e-07 -4.4253418e-07 -3.0700207e-07 -0.0065657228 0 2008000 -0.0065657232 -0.0065657232 3.8521057e-08 8.5280527e-07 -4.349332e-07 -3.023089e-07 -0.0065657232 0 2008100 -0.0065657236 -0.0065657236 3.7576797e-08 8.3796218e-07 -4.2750604e-07 -2.9772575e-07 -0.0065657236 0 2008200 -0.0065657241 -0.0065657241 3.6652635e-08 8.2345506e-07 -4.2024785e-07 -2.932493e-07 -0.0065657241 0 2008300 -0.0065657245 -0.0065657245 3.5748121e-08 8.0927463e-07 -4.1315391e-07 -2.8887636e-07 -0.0065657245 0 2008400 -0.0065657249 -0.0065657249 3.4862808e-08 7.9541196e-07 -4.0621969e-07 -2.8460385e-07 -0.0065657249 0 2008500 -0.0065657253 -0.0065657253 3.3996275e-08 7.8185836e-07 -3.9944075e-07 -2.8042879e-07 -0.0065657253 0 2008600 -0.0065657257 -0.0065657257 3.3148086e-08 7.6860542e-07 -3.9281285e-07 -2.7634831e-07 -0.0065657257 0 2008700 -0.0065657261 -0.0065657261 3.2317833e-08 7.5564498e-07 -3.8633182e-07 -2.7235966e-07 -0.0065657261 0 2008800 -0.0065657265 -0.0065657265 3.1505097e-08 7.4296914e-07 -3.7999367e-07 -2.6846018e-07 -0.0065657265 0 2008900 -0.0065657269 -0.0065657269 3.0709486e-08 7.305702e-07 -3.7379449e-07 -2.6464726e-07 -0.0065657269 0 2009000 -0.0065657273 -0.0065657273 2.9930598e-08 7.1844076e-07 -3.6773052e-07 -2.6091845e-07 -0.0065657273 0 2009098 -0.0065657277 -0.0065657277 2.9183129e-08 7.068084e-07 -3.6191552e-07 -2.5734349e-07 -0.0065657277 0 Loop time of 43.64 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656560226139 -0.00656572765125 -0.00656572765506 Force two-norm initial, final = 2.82834e-05 1.95321e-06 Force max component initial, final = 2.25107e-05 3.05077e-07 Final line search alpha, max atom move = 1 3.05077e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.461 | 39.461 | 39.461 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70519 | 0.70519 | 0.70519 | 0.0 | 1.62 Output | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 0.01 Modify | 0.071974 | 0.071974 | 0.071974 | 0.0 | 0.16 Other | | 3.399 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009098 -0.0065638336 -0.0065638336 0.0025830624 -0.0033574318 0.0031478732 0.0079587456 -0.0065638336 0 2009100 -0.0065638347 -0.0065638347 0.0019340746 -0.0032533822 0.0025161089 0.0065394971 -0.0065638347 0 2009200 -0.0065638407 -0.0065638407 2.6919555e-07 -2.5417685e-06 3.8368555e-06 -4.8750036e-07 -0.0065638407 0 2009300 -0.0065638437 -0.0065638437 2.7020453e-07 6.0324176e-06 -3.0477313e-06 -2.1740727e-06 -0.0065638437 0 2009400 -0.0065638466 -0.0065638466 2.6971049e-07 5.8899858e-06 -2.9833918e-06 -2.0974624e-06 -0.0065638466 0 2009500 -0.0065638493 -0.0065638493 2.6878318e-07 5.7304058e-06 -2.8993383e-06 -2.024718e-06 -0.0065638493 0 2009600 -0.006563852 -0.006563852 2.6747894e-07 5.5758733e-06 -2.8181156e-06 -1.9553209e-06 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2017900 -0.0065639277 -0.0065639277 5.8033829e-08 9.3145151e-07 -4.6308448e-07 -2.9426554e-07 -0.0065639277 0 2018000 -0.006563928 -0.006563928 5.6944809e-08 9.1641047e-07 -4.5567383e-07 -2.8990221e-07 -0.006563928 0 2018100 -0.0065639284 -0.0065639284 5.5879728e-08 9.0170708e-07 -4.4843007e-07 -2.8563783e-07 -0.0065639284 0 2018200 -0.0065639287 -0.0065639287 5.4837975e-08 8.87332e-07 -4.4134855e-07 -2.8146953e-07 -0.0065639287 0 2018300 -0.0065639291 -0.0065639291 5.381899e-08 8.7327622e-07 -4.3442478e-07 -2.7739447e-07 -0.0065639291 0 2018400 -0.0065639294 -0.0065639294 5.2822205e-08 8.5953094e-07 -4.2765439e-07 -2.7340994e-07 -0.0065639294 0 2018500 -0.0065639298 -0.0065639298 5.1847062e-08 8.4608769e-07 -4.2103316e-07 -2.6951334e-07 -0.0065639298 0 2018600 -0.0065639301 -0.0065639301 5.0893043e-08 8.3293825e-07 -4.1455699e-07 -2.6570213e-07 -0.0065639301 0 2018700 -0.0065639304 -0.0065639304 4.9959612e-08 8.2007464e-07 -4.0822193e-07 -2.6197387e-07 -0.0065639304 0 2018800 -0.0065639307 -0.0065639307 4.9046271e-08 8.0748914e-07 -4.0202412e-07 -2.583262e-07 -0.0065639307 0 2018900 -0.0065639311 -0.0065639311 4.815251e-08 7.9517423e-07 -3.9595984e-07 -2.5475686e-07 -0.0065639311 0 2019000 -0.0065639314 -0.0065639314 4.7277846e-08 7.8312266e-07 -3.900255e-07 -2.5126362e-07 -0.0065639314 0 2019098 -0.0065639317 -0.0065639317 4.6438748e-08 7.7156083e-07 -3.8433252e-07 -2.4791207e-07 -0.0065639317 0 Loop time of 43.776 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656383358447 -0.00656393168393 -0.00656393168706 Force two-norm initial, final = 2.49464e-05 1.7693e-06 Force max component initial, final = 2.10103e-05 3.25884e-07 Final line search alpha, max atom move = 1 3.25884e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.249 | 39.249 | 39.249 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0021 | 1.0021 | 1.0021 | 0.0 | 2.29 Output | 0.0032511 | 0.0032511 | 0.0032511 | 0.0 | 0.01 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.31 Other | | 3.385 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019098 -0.0065624793 -0.0065624793 0.002000419 -0.0024368565 0.0022866002 0.0061515134 -0.0065624793 0 2019100 -0.00656248 -0.00656248 0.0014982398 -0.0023734596 0.00181414 0.0050540391 -0.00656248 0 2019200 -0.0065624836 -0.0065624836 3.2252715e-07 -1.0083175e-06 2.3567965e-06 -3.8089752e-07 -0.0065624836 0 2019300 -0.0065624856 -0.0065624856 3.2015871e-07 5.1948787e-06 -2.5608571e-06 -1.6735455e-06 -0.0065624856 0 2019400 -0.0065624875 -0.0065624875 3.1573117e-07 5.0728408e-06 -2.5068396e-06 -1.6188077e-06 -0.0065624875 0 2019500 -0.0065624893 -0.0065624893 3.1116831e-07 4.9389911e-06 -2.4387663e-06 -1.5667199e-06 -0.0065624893 0 2019600 -0.006562491 -0.006562491 3.0650499e-07 4.8093282e-06 -2.3729203e-06 -1.5168928e-06 -0.006562491 0 2019700 -0.0065624927 -0.0065624927 3.0176023e-07 4.6837508e-06 -2.3092636e-06 -1.4692065e-06 -0.0065624927 0 2019800 -0.0065624943 -0.0065624943 2.969513e-07 4.5621175e-06 -2.247713e-06 -1.4235505e-06 -0.0065624943 0 2019900 -0.0065624959 -0.0065624959 2.9209389e-07 4.4442915e-06 -2.1881889e-06 -1.3798209e-06 -0.0065624959 0 2020000 -0.0065624973 -0.0065624973 2.8720224e-07 4.3301416e-06 -2.1306151e-06 -1.3379198e-06 -0.0065624973 0 2020100 -0.0065624988 -0.0065624988 2.8228928e-07 4.2195411e-06 -2.0749185e-06 -1.2977548e-06 -0.0065624988 0 2020200 -0.0065625001 -0.0065625001 2.7736667e-07 4.1123682e-06 -2.0210292e-06 -1.259239e-06 -0.0065625001 0 2020300 -0.0065625015 -0.0065625015 2.7244499e-07 4.0085055e-06 -1.9688802e-06 -1.2222904e-06 -0.0065625015 0 2020400 -0.0065625027 -0.0065625027 2.6753371e-07 3.90784e-06 -1.9184074e-06 -1.1868315e-06 -0.0065625027 0 2020500 -0.006562504 -0.006562504 2.6264141e-07 3.8102627e-06 -1.8695491e-06 -1.1527894e-06 -0.006562504 0 2020600 -0.0065625051 -0.0065625051 2.5777574e-07 3.7156688e-06 -1.8222464e-06 -1.1200952e-06 -0.0065625051 0 2020700 -0.0065625063 -0.0065625063 2.5294355e-07 3.6239571e-06 -1.7764427e-06 -1.0886838e-06 -0.0065625063 0 2020800 -0.0065625074 -0.0065625074 2.4815096e-07 3.5350303e-06 -1.7320838e-06 -1.0584936e-06 -0.0065625074 0 2020900 -0.0065625085 -0.0065625085 2.4340338e-07 3.4487943e-06 -1.6891175e-06 -1.0294667e-06 -0.0065625085 0 2021000 -0.0065625095 -0.0065625095 2.3870562e-07 3.3651589e-06 -1.6474938e-06 -1.0015482e-06 -0.0065625095 0 2021100 -0.0065625105 -0.0065625105 2.340619e-07 3.2840367e-06 -1.6071649e-06 -9.7468604e-07 -0.0065625105 0 2021200 -0.0065625115 -0.0065625115 2.294759e-07 3.2053436e-06 -1.5680847e-06 -9.4883126e-07 -0.0065625115 0 2021300 -0.0065625124 -0.0065625124 2.2495085e-07 3.1289987e-06 -1.5302088e-06 -9.2393733e-07 -0.0065625124 0 2021400 -0.0065625134 -0.0065625134 2.2048949e-07 3.0549238e-06 -1.493495e-06 -8.9996031e-07 -0.0065625134 0 2021500 -0.0065625143 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1.7974008e-07 2.4236971e-06 -1.1820262e-06 -7.0245065e-07 -0.0065625213 0 2022500 -0.0065625219 -0.0065625219 1.7606835e-07 2.3701621e-06 -1.1557204e-06 -6.8623663e-07 -0.0065625219 0 2022600 -0.0065625226 -0.0065625226 1.7247033e-07 2.3181495e-06 -1.1301784e-06 -6.7056008e-07 -0.0065625226 0 2022700 -0.0065625233 -0.0065625233 1.6894561e-07 2.2676104e-06 -1.1053749e-06 -6.5539874e-07 -0.0065625233 0 2022800 -0.0065625239 -0.0065625239 1.6549369e-07 2.2184976e-06 -1.081285e-06 -6.4073146e-07 -0.0065625239 0 2022900 -0.0065625245 -0.0065625245 1.6211394e-07 2.1707652e-06 -1.0578852e-06 -6.2653811e-07 -0.0065625245 0 2023000 -0.0065625251 -0.0065625251 1.5880568e-07 2.1243691e-06 -1.0351526e-06 -6.1279952e-07 -0.0065625251 0 2023100 -0.0065625257 -0.0065625257 1.5556812e-07 2.0792669e-06 -1.0130651e-06 -5.9949746e-07 -0.0065625257 0 2023200 -0.0065625263 -0.0065625263 1.5240042e-07 2.0354174e-06 -9.916016e-07 -5.8661451e-07 -0.0065625263 0 2023300 -0.0065625269 -0.0065625269 1.4930169e-07 1.9927808e-06 -9.7074161e-07 -5.7413414e-07 -0.0065625269 0 2023400 -0.0065625274 -0.0065625274 1.4627096e-07 1.9513189e-06 -9.5046546e-07 -5.6204051e-07 -0.0065625274 0 2023500 -0.006562528 -0.006562528 1.4330724e-07 1.9109945e-06 -9.3075417e-07 -5.5031861e-07 -0.006562528 0 2023600 -0.0065625285 -0.0065625285 1.4040949e-07 1.8717719e-06 -9.1158943e-07 -5.3895404e-07 -0.0065625285 0 2023700 -0.006562529 -0.006562529 1.3757662e-07 1.8336166e-06 -8.9295363e-07 -5.2793313e-07 -0.006562529 0 2023800 -0.0065625296 -0.0065625296 1.3480756e-07 1.7964952e-06 -8.7482972e-07 -5.1724276e-07 -0.0065625296 0 2023900 -0.0065625301 -0.0065625301 1.3210119e-07 1.7603753e-06 -8.5720131e-07 -5.0687044e-07 -0.0065625301 0 2024000 -0.0065625306 -0.0065625306 1.2945635e-07 1.7252259e-06 -8.4005258e-07 -4.9680427e-07 -0.0065625306 0 2024100 -0.006562531 -0.006562531 1.2687191e-07 1.6910168e-06 -8.2336825e-07 -4.870328e-07 -0.006562531 0 2024200 -0.0065625315 -0.0065625315 1.243467e-07 1.6577189e-06 -8.0713359e-07 -4.7754516e-07 -0.0065625315 0 2024300 -0.006562532 -0.006562532 1.2187957e-07 1.6253041e-06 -7.9133441e-07 -4.6833095e-07 -0.006562532 0 2024400 -0.0065625325 -0.0065625325 1.1946934e-07 1.5937451e-06 -7.7595697e-07 -4.5938016e-07 -0.0065625325 0 2024500 -0.0065625329 -0.0065625329 1.1711484e-07 1.5630159e-06 -7.6098806e-07 -4.506833e-07 -0.0065625329 0 2024600 -0.0065625334 -0.0065625334 1.1481491e-07 1.5330908e-06 -7.4641487e-07 -4.4223121e-07 -0.0065625334 0 2024700 -0.0065625338 -0.0065625338 1.1256839e-07 1.5039455e-06 -7.322251e-07 -4.3401518e-07 -0.0065625338 0 2024800 -0.0065625342 -0.0065625342 1.1037413e-07 1.475556e-06 -7.1840682e-07 -4.2602683e-07 -0.0065625342 0 2024900 -0.0065625347 -0.0065625347 1.0823098e-07 1.4478996e-06 -7.0494852e-07 -4.1825817e-07 -0.0065625347 0 2025000 -0.0065625351 -0.0065625351 1.0613779e-07 1.420954e-06 -6.9183912e-07 -4.1070151e-07 -0.0065625351 0 2025100 -0.0065625355 -0.0065625355 1.0409345e-07 1.3946977e-06 -6.7906788e-07 -4.0334951e-07 -0.0065625355 0 2025200 -0.0065625359 -0.0065625359 1.0209685e-07 1.3691101e-06 -6.6662445e-07 -3.9619509e-07 -0.0065625359 0 2025300 -0.0065625363 -0.0065625363 1.0014688e-07 1.344171e-06 -6.5449881e-07 -3.892315e-07 -0.0065625363 0 2025400 -0.0065625367 -0.0065625367 9.8242461e-08 1.3198609e-06 -6.426813e-07 -3.8245226e-07 -0.0065625367 0 2025500 -0.0065625371 -0.0065625371 9.6382533e-08 1.2961613e-06 -6.3116257e-07 -3.7585113e-07 -0.0065625371 0 2025600 -0.0065625375 -0.0065625375 9.4566029e-08 1.2730538e-06 -6.1993361e-07 -3.6942215e-07 -0.0065625375 0 2025700 -0.0065625378 -0.0065625378 9.2791914e-08 1.250521e-06 -6.0898567e-07 -3.6315959e-07 -0.0065625378 0 2025800 -0.0065625382 -0.0065625382 9.1059185e-08 1.2285458e-06 -5.9831033e-07 -3.5705791e-07 -0.0065625382 0 2025900 -0.0065625386 -0.0065625386 8.9366833e-08 1.2071118e-06 -5.8789943e-07 -3.5111183e-07 -0.0065625386 0 2026000 -0.0065625389 -0.0065625389 8.771387e-08 1.186203e-06 -5.7774509e-07 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-0.006562542 0 2027000 -0.0065625423 -0.0065625423 7.3148197e-08 1.0028504e-06 -4.8875433e-07 -2.9465148e-07 -0.0065625423 0 2027100 -0.0065625426 -0.0065625426 7.1869082e-08 9.868046e-07 -4.8097053e-07 -2.9022683e-07 -0.0065625426 0 2027200 -0.0065625429 -0.0065625429 7.0619033e-08 9.7112862e-07 -4.7336666e-07 -2.8590486e-07 -0.0065625429 0 2027300 -0.0065625432 -0.0065625432 6.9397316e-08 9.5581202e-07 -4.659376e-07 -2.8168248e-07 -0.0065625432 0 2027400 -0.0065625435 -0.0065625435 6.8203186e-08 9.4084466e-07 -4.5867839e-07 -2.7755671e-07 -0.0065625435 0 2027500 -0.0065625438 -0.0065625438 6.703596e-08 9.2621675e-07 -4.5158422e-07 -2.7352465e-07 -0.0065625438 0 2027600 -0.0065625441 -0.0065625441 6.5894928e-08 9.1191883e-07 -4.4465047e-07 -2.6958357e-07 -0.0065625441 0 2027700 -0.0065625444 -0.0065625444 6.4779439e-08 8.9794171e-07 -4.3787262e-07 -2.6573078e-07 -0.0065625444 0 2027800 -0.0065625447 -0.0065625447 6.3688824e-08 8.8427645e-07 -4.312463e-07 -2.6196367e-07 -0.0065625447 0 2027900 -0.006562545 -0.006562545 6.2622449e-08 8.7091445e-07 -4.2476732e-07 -2.5827978e-07 -0.006562545 0 2028000 -0.0065625453 -0.0065625453 6.1579692e-08 8.5784733e-07 -4.1843157e-07 -2.5467669e-07 -0.0065625453 0 2028100 -0.0065625455 -0.0065625455 6.0559948e-08 8.4506701e-07 -4.1223508e-07 -2.5115208e-07 -0.0065625455 0 2028200 -0.0065625458 -0.0065625458 5.9562623e-08 8.3256562e-07 -4.0617404e-07 -2.4770371e-07 -0.0065625458 0 2028300 -0.0065625461 -0.0065625461 5.8587142e-08 8.2033555e-07 -4.0024472e-07 -2.443294e-07 -0.0065625461 0 2028400 -0.0065625464 -0.0065625464 5.7632944e-08 8.0836943e-07 -3.9444352e-07 -2.4102708e-07 -0.0065625464 0 2028500 -0.0065625466 -0.0065625466 5.6699483e-08 7.9666011e-07 -3.8876694e-07 -2.3779472e-07 -0.0065625466 0 2028600 -0.0065625469 -0.0065625469 5.5786218e-08 7.8520064e-07 -3.8321162e-07 -2.3463037e-07 -0.0065625469 0 2028700 -0.0065625471 -0.0065625471 5.4892637e-08 7.7398433e-07 -3.7777428e-07 -2.3153214e-07 -0.0065625471 0 2028800 -0.0065625474 -0.0065625474 5.4018236e-08 7.6300462e-07 -3.7245173e-07 -2.2849819e-07 -0.0065625474 0 2028900 -0.0065625477 -0.0065625477 5.3162523e-08 7.5225523e-07 -3.6724089e-07 -2.2552677e-07 -0.0065625477 0 2029000 -0.0065625479 -0.0065625479 5.2325017e-08 7.4173001e-07 -3.6213879e-07 -2.2261617e-07 -0.0065625479 0 2029098 -0.0065625482 -0.0065625482 5.1521483e-08 7.3162707e-07 -3.5724142e-07 -2.198212e-07 -0.0065625482 0 Loop time of 43.8267 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656247931855 -0.00656254815894 -0.00656254816143 Force two-norm initial, final = 1.90581e-05 1.57921e-06 Force max component initial, final = 1.62421e-05 3.10148e-07 Final line search alpha, max atom move = 1 3.10148e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.587 | 39.587 | 39.587 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94511 | 0.94511 | 0.94511 | 0.0 | 2.16 Output | 0.044046 | 0.044046 | 0.044046 | 0.0 | 0.10 Modify | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.12 Other | | 3.199 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029098 -0.0065616331 -0.0065616331 0.0012715434 -0.0014907535 0.001398397 0.0039069867 -0.0065616331 0 2029100 -0.0065616333 -0.0065616333 0.0009526032 -0.0014565311 0.0011043096 0.0032100311 -0.0065616333 0 2029200 -0.006561635 -0.006561635 2.8301401e-07 -1.4771327e-07 1.2195499e-06 -2.2279457e-07 -0.006561635 0 2029300 -0.006561636 -0.006561636 2.7923813e-07 3.6402606e-06 -1.7568604e-06 -1.0456858e-06 -0.006561636 0 2029400 -0.0065616369 -0.0065616369 2.7371558e-07 3.5576816e-06 -1.7212954e-06 -1.0152395e-06 -0.0065616369 0 2029500 -0.0065616379 -0.0065616379 2.6824574e-07 3.4680844e-06 -1.6771842e-06 -9.8616299e-07 -0.0065616379 0 2029600 -0.0065616388 -0.0065616388 2.6284378e-07 3.3812176e-06 -1.6344521e-06 -9.5823416e-07 -0.0065616388 0 2029700 -0.0065616396 -0.0065616396 2.5751381e-07 3.2970159e-06 -1.593078e-06 -9.3139645e-07 -0.0065616396 0 2029800 -0.0065616404 -0.0065616404 2.522594e-07 3.2153892e-06 -1.5530131e-06 -9.0559799e-07 -0.0065616404 0 2029900 -0.0065616412 -0.0065616412 2.4708356e-07 3.1362509e-06 -1.5142104e-06 -8.8078977e-07 -0.0065616412 0 2030000 -0.006561642 -0.006561642 2.4198887e-07 3.0595172e-06 -1.4766251e-06 -8.5692549e-07 -0.006561642 0 2030100 -0.0065616428 -0.0065616428 2.3697746e-07 2.9851075e-06 -1.4402139e-06 -8.3396129e-07 -0.0065616428 0 2030200 -0.0065616435 -0.0065616435 2.3205108e-07 2.9129441e-06 -1.4049351e-06 -8.1185569e-07 -0.0065616435 0 2030300 -0.0065616442 -0.0065616442 2.2721112e-07 2.8429518e-06 -1.370749e-06 -7.9056941e-07 -0.0065616442 0 2030400 -0.0065616449 -0.0065616449 2.2245866e-07 2.7750584e-06 -1.3376171e-06 -7.7006527e-07 -0.0065616449 0 2030500 -0.0065616455 -0.0065616455 2.1779448e-07 2.7091941e-06 -1.3055027e-06 -7.5030802e-07 -0.0065616455 0 2030600 -0.0065616462 -0.0065616462 2.1321909e-07 2.6452917e-06 -1.2743701e-06 -7.3126427e-07 -0.0065616462 0 2030700 -0.0065616468 -0.0065616468 2.0873278e-07 2.5832861e-06 -1.2441855e-06 -7.1290235e-07 -0.0065616468 0 2030800 -0.0065616474 -0.0065616474 2.043356e-07 2.523115e-06 -1.2149159e-06 -6.9519228e-07 -0.0065616474 0 2030900 -0.006561648 -0.006561648 2.0002742e-07 2.4647177e-06 -1.1865299e-06 -6.7810554e-07 -0.006561648 0 2031000 -0.0065616486 -0.0065616486 1.9580793e-07 2.4080361e-06 -1.1589972e-06 -6.6161509e-07 -0.0065616486 0 2031100 -0.0065616492 -0.0065616492 1.9167667e-07 2.3530138e-06 -1.1322885e-06 -6.456953e-07 -0.0065616492 0 2031200 -0.0065616497 -0.0065616497 1.8763303e-07 2.2995968e-06 -1.1063759e-06 -6.3032176e-07 -0.0065616497 0 2031300 -0.0065616502 -0.0065616502 1.8367629e-07 2.2477325e-06 -1.0812323e-06 -6.1547134e-07 -0.0065616502 0 2031400 -0.0065616508 -0.0065616508 1.7980559e-07 2.1973704e-06 -1.0568316e-06 -6.0112202e-07 -0.0065616508 0 2031500 -0.0065616513 -0.0065616513 1.7602002e-07 2.1484618e-06 -1.0331488e-06 -5.8725289e-07 -0.0065616513 0 2031600 -0.0065616518 -0.0065616518 1.7231854e-07 2.1009596e-06 -1.0101599e-06 -5.7384403e-07 -0.0065616518 0 2031700 -0.0065616522 -0.0065616522 1.6870006e-07 2.0548182e-06 -9.8784153e-07 -5.6087651e-07 -0.0065616522 0 2031800 -0.0065616527 -0.0065616527 1.651634e-07 2.0099939e-06 -9.6617138e-07 -5.4833234e-07 -0.0065616527 0 2031900 -0.0065616532 -0.0065616532 1.6170735e-07 1.9664443e-06 -9.451279e-07 -5.3619435e-07 -0.0065616532 0 2032000 -0.0065616536 -0.0065616536 1.5833064e-07 1.9241284e-06 -9.2469029e-07 -5.2444619e-07 -0.0065616536 0 2032100 -0.0065616541 -0.0065616541 1.5503197e-07 1.8830068e-06 -9.0483859e-07 -5.1307232e-07 -0.0065616541 0 2032200 -0.0065616545 -0.0065616545 1.5180998e-07 1.8430413e-06 -8.8555348e-07 -5.0205788e-07 -0.0065616545 0 2032300 -0.0065616549 -0.0065616549 1.4866331e-07 1.8041951e-06 -8.6681638e-07 -4.9138874e-07 -0.0065616549 0 2032400 -0.0065616554 -0.0065616554 1.4559057e-07 1.7664325e-06 -8.486094e-07 -4.8105142e-07 -0.0065616554 0 2032500 -0.0065616558 -0.0065616558 1.4259035e-07 1.7297193e-06 -8.3091522e-07 -4.7103306e-07 -0.0065616558 0 2032600 -0.0065616562 -0.0065616562 1.3966122e-07 1.6940223e-06 -8.1371722e-07 -4.6132136e-07 -0.0065616562 0 2032700 -0.0065616566 -0.0065616566 1.3680177e-07 1.6593093e-06 -7.9699933e-07 -4.5190463e-07 -0.0065616566 0 2032800 -0.006561657 -0.006561657 1.3401057e-07 1.6255494e-06 -7.8074604e-07 -4.4277164e-07 -0.006561657 0 2032900 -0.0065616573 -0.0065616573 1.3128617e-07 1.5927126e-06 -7.6494241e-07 -4.3391171e-07 -0.0065616573 0 2033000 -0.0065616577 -0.0065616577 1.2862716e-07 1.5607702e-06 -7.4957405e-07 -4.2531465e-07 -0.0065616577 0 2033100 -0.0065616581 -0.0065616581 1.2603211e-07 1.529694e-06 -7.3462701e-07 -4.1697066e-07 -0.0065616581 0 2033200 -0.0065616584 -0.0065616584 1.2349961e-07 1.4994571e-06 -7.200879e-07 -4.0887044e-07 -0.0065616584 0 2033300 -0.0065616588 -0.0065616588 1.2102825e-07 1.4700335e-06 -7.0594374e-07 -4.0100501e-07 -0.0065616588 0 2033400 -0.0065616591 -0.0065616591 1.1861664e-07 1.4413978e-06 -6.9218207e-07 -3.9336587e-07 -0.0065616591 0 2033500 -0.0065616595 -0.0065616595 1.1626341e-07 1.4135258e-06 -6.7879076e-07 -3.8594481e-07 -0.0065616595 0 2033600 -0.0065616598 -0.0065616598 1.1396719e-07 1.3863938e-06 -6.6575823e-07 -3.7873403e-07 -0.0065616598 0 2033700 -0.0065616601 -0.0065616601 1.1172664e-07 1.3599791e-06 -6.5307318e-07 -3.71726e-07 -0.0065616601 0 2033800 -0.0065616605 -0.0065616605 1.0954044e-07 1.3342597e-06 -6.4072479e-07 -3.6491358e-07 -0.0065616605 0 2033900 -0.0065616608 -0.0065616608 1.0740728e-07 1.3092142e-06 -6.2870253e-07 -3.5828984e-07 -0.0065616608 0 2034000 -0.0065616611 -0.0065616611 1.0532587e-07 1.2848221e-06 -6.1699631e-07 -3.5184824e-07 -0.0065616611 0 2034100 -0.0065616614 -0.0065616614 1.0329495e-07 1.2610636e-06 -6.0559633e-07 -3.4558242e-07 -0.0065616614 0 2034200 -0.0065616617 -0.0065616617 1.0131328e-07 1.2379193e-06 -5.9449315e-07 -3.3948631e-07 -0.0065616617 0 2034300 -0.006561662 -0.006561662 9.9379635e-08 1.2153706e-06 -5.8367762e-07 -3.3355412e-07 -0.006561662 0 2034400 -0.0065616623 -0.0065616623 9.7492819e-08 1.1933996e-06 -5.7314094e-07 -3.2778024e-07 -0.0065616623 0 2034500 -0.0065616626 -0.0065616626 9.5651646e-08 1.1719889e-06 -5.628746e-07 -3.2215936e-07 -0.0065616626 0 2034600 -0.0065616629 -0.0065616629 9.3854981e-08 1.1511216e-06 -5.5287033e-07 -3.1668628e-07 -0.0065616629 0 2034700 -0.0065616632 -0.0065616632 9.210169e-08 1.1307814e-06 -5.4312019e-07 -3.1135609e-07 -0.0065616632 0 2034800 -0.0065616635 -0.0065616635 9.0390653e-08 1.1109525e-06 -5.336165e-07 -3.0616406e-07 -0.0065616635 0 2034900 -0.0065616638 -0.0065616638 8.8720813e-08 1.0916198e-06 -5.2435181e-07 -3.011056e-07 -0.0065616638 0 2035000 -0.006561664 -0.006561664 8.7091091e-08 1.0727686e-06 -5.1531893e-07 -2.9617635e-07 -0.006561664 0 2035100 -0.0065616643 -0.0065616643 8.5500459e-08 1.0543844e-06 -5.0651091e-07 -2.913721e-07 -0.0065616643 0 2035200 -0.0065616646 -0.0065616646 8.3947904e-08 1.0364536e-06 -4.9792105e-07 -2.866888e-07 -0.0065616646 0 2035300 -0.0065616648 -0.0065616648 8.2432447e-08 1.0189627e-06 -4.8954282e-07 -2.8212253e-07 -0.0065616648 0 2035400 -0.0065616651 -0.0065616651 8.0953114e-08 1.0018989e-06 -4.8136996e-07 -2.7766958e-07 -0.0065616651 0 2035500 -0.0065616654 -0.0065616654 7.9508961e-08 9.852496e-07 -4.7339639e-07 -2.7332632e-07 -0.0065616654 0 2035600 -0.0065616656 -0.0065616656 7.8099072e-08 9.6900276e-07 -4.6561624e-07 -2.6908931e-07 -0.0065616656 0 2035700 -0.0065616659 -0.0065616659 7.6722548e-08 9.5314662e-07 -4.580238e-07 -2.6495517e-07 -0.0065616659 0 2035800 -0.0065616661 -0.0065616661 7.5378506e-08 9.3766983e-07 -4.5061359e-07 -2.6092073e-07 -0.0065616661 0 2035900 -0.0065616664 -0.0065616664 7.4066105e-08 9.2256144e-07 -4.4338027e-07 -2.5698285e-07 -0.0065616664 0 2036000 -0.0065616666 -0.0065616666 7.2784501e-08 9.0781081e-07 -4.3631872e-07 -2.5313859e-07 -0.0065616666 0 2036100 -0.0065616669 -0.0065616669 7.1532887e-08 8.9340762e-07 -4.2942393e-07 -2.4938503e-07 -0.0065616669 0 2036200 -0.0065616671 -0.0065616671 7.0310465e-08 8.7934193e-07 -4.226911e-07 -2.4571943e-07 -0.0065616671 0 2036300 -0.0065616673 -0.0065616673 6.9116467e-08 8.6560407e-07 -4.1611555e-07 -2.4213912e-07 -0.0065616673 0 2036400 -0.0065616676 -0.0065616676 6.7950144e-08 8.5218472e-07 -4.0969277e-07 -2.3864152e-07 -0.0065616676 0 2036500 -0.0065616678 -0.0065616678 6.6810756e-08 8.390748e-07 -4.0341839e-07 -2.3522414e-07 -0.0065616678 0 2036600 -0.006561668 -0.006561668 6.5697599e-08 8.2626555e-07 -3.9728816e-07 -2.318846e-07 -0.006561668 0 2036700 -0.0065616682 -0.0065616682 6.4609974e-08 8.137485e-07 -3.9129801e-07 -2.2862057e-07 -0.0065616682 0 2036800 -0.0065616685 -0.0065616685 6.3547209e-08 8.0151541e-07 -3.8544395e-07 -2.2542984e-07 -0.0065616685 0 2036900 -0.0065616687 -0.0065616687 6.2508638e-08 7.8955832e-07 -3.7972215e-07 -2.2231026e-07 -0.0065616687 0 2037000 -0.0065616689 -0.0065616689 6.1493627e-08 7.778695e-07 -3.7412888e-07 -2.1925974e-07 -0.0065616689 0 2037100 -0.0065616691 -0.0065616691 6.0501548e-08 7.6644148e-07 -3.6866055e-07 -2.1627628e-07 -0.0065616691 0 2037200 -0.0065616693 -0.0065616693 5.9531798e-08 7.5526702e-07 -3.6331367e-07 -2.1335795e-07 -0.0065616693 0 2037300 -0.0065616695 -0.0065616695 5.8583788e-08 7.4433908e-07 -3.5808484e-07 -2.1050288e-07 -0.0065616695 0 2037400 -0.0065616698 -0.0065616698 5.7656937e-08 7.3365089e-07 -3.5297082e-07 -2.0770926e-07 -0.0065616698 0 2037500 -0.00656167 -0.00656167 5.6750686e-08 7.2319581e-07 -3.4796841e-07 -2.0497534e-07 -0.00656167 0 2037600 -0.0065616702 -0.0065616702 5.586449e-08 7.129675e-07 -3.4307455e-07 -2.0229947e-07 -0.0065616702 0 2037700 -0.0065616704 -0.0065616704 5.4997833e-08 7.0295973e-07 -3.3828626e-07 -1.9967997e-07 -0.0065616704 0 2037800 -0.0065616706 -0.0065616706 5.4150189e-08 6.9316652e-07 -3.3360065e-07 -1.971153e-07 -0.0065616706 0 2037900 -0.0065616708 -0.0065616708 5.3321059e-08 6.8358204e-07 -3.2901494e-07 -1.9460393e-07 -0.0065616708 0 2038000 -0.006561671 -0.006561671 5.2509971e-08 6.7420065e-07 -3.2452638e-07 -1.9214436e-07 -0.006561671 0 2038100 -0.0065616712 -0.0065616712 5.1716422e-08 6.6501687e-07 -3.201324e-07 -1.8973521e-07 -0.0065616712 0 2038200 -0.0065616714 -0.0065616714 5.0939983e-08 6.5602542e-07 -3.158304e-07 -1.8737507e-07 -0.0065616714 0 2038300 -0.0065616716 -0.0065616716 5.0180182e-08 6.4722113e-07 -3.1161795e-07 -1.8506263e-07 -0.0065616716 0 2038400 -0.0065616717 -0.0065616717 4.9436595e-08 6.3859903e-07 -3.0749265e-07 -1.827966e-07 -0.0065616717 0 2038500 -0.0065616719 -0.0065616719 4.8708809e-08 6.3015429e-07 -3.0345216e-07 -1.805757e-07 -0.0065616719 0 2038600 -0.0065616721 -0.0065616721 4.7996397e-08 6.2188221e-07 -2.9949425e-07 -1.7839877e-07 -0.0065616721 0 2038700 -0.0065616723 -0.0065616723 4.7298963e-08 6.1377822e-07 -2.9561674e-07 -1.762646e-07 -0.0065616723 0 2038800 -0.0065616725 -0.0065616725 4.6616126e-08 6.0583795e-07 -2.918175e-07 -1.7417207e-07 -0.0065616725 0 2038900 -0.0065616727 -0.0065616727 4.5947499e-08 5.9805709e-07 -2.8809448e-07 -1.7212011e-07 -0.0065616727 0 2039000 -0.0065616729 -0.0065616729 4.5292719e-08 5.9043149e-07 -2.8444571e-07 -1.7010762e-07 -0.0065616729 0 2039098 -0.006561673 -0.006561673 4.4664122e-08 5.8310515e-07 -2.8094006e-07 -1.6817272e-07 -0.006561673 0 Loop time of 43.7572 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656163308784 -0.00656167302621 -0.00656167302799 Force two-norm initial, final = 1.20934e-05 1.33419e-06 Force max component initial, final = 1.03171e-05 2.57166e-07 Final line search alpha, max atom move = 1 2.57166e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.279 | 39.279 | 39.279 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1282 | 1.1282 | 1.1282 | 0.0 | 2.58 Output | 0.044082 | 0.044082 | 0.044082 | 0.0 | 0.10 Modify | 0.031054 | 0.031054 | 0.031054 | 0.0 | 0.07 Other | | 3.275 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039098 -0.0065611264 -0.0065611264 0.00078778568 -0.00014463248 0.00051357091 0.0019944186 -0.0065611264 0 2039100 -0.0065611265 -0.0065611265 0.00059036134 -0.00021735808 0.00036375038 0.0016246917 -0.0065611265 0 2039200 -0.0065611269 -0.0065611269 1.6057988e-07 8.8229347e-07 -3.66548e-07 -3.4005836e-08 -0.0065611269 0 2039300 -0.0065611273 -0.0065611273 1.5704762e-07 1.7830363e-06 -8.481088e-07 -4.6378468e-07 -0.0065611273 0 2039400 -0.0065611276 -0.0065611276 1.5365278e-07 1.7452601e-06 -8.3100932e-07 -4.5329239e-07 -0.0065611276 0 2039500 -0.006561128 -0.006561128 1.5033694e-07 1.7065442e-06 -8.1247505e-07 -4.4305828e-07 -0.006561128 0 2039600 -0.0065611283 -0.0065611283 1.471009e-07 1.6689385e-06 -7.9447749e-07 -4.3315834e-07 -0.0065611283 0 2039700 -0.0065611286 -0.0065611286 1.4394314e-07 1.632413e-06 -7.770047e-07 -4.2357887e-07 -0.0065611286 0 2039800 -0.0065611289 -0.0065611289 1.4086214e-07 1.5969329e-06 -7.6003933e-07 -4.1430714e-07 -0.0065611289 0 2039900 -0.0065611292 -0.0065611292 1.3785634e-07 1.5624646e-06 -7.4356466e-07 -4.0533095e-07 -0.0065611292 0 2040000 -0.0065611295 -0.0065611295 1.349242e-07 1.5289758e-06 -7.2756452e-07 -3.9663871e-07 -0.0065611295 0 2040100 -0.0065611298 -0.0065611298 1.3206416e-07 1.4964352e-06 -7.1202341e-07 -3.8821934e-07 -0.0065611298 0 2040200 -0.0065611301 -0.0065611301 1.2927466e-07 1.4648125e-06 -6.9692628e-07 -3.8006229e-07 -0.0065611301 0 2040300 -0.0065611304 -0.0065611304 1.2655416e-07 1.4340786e-06 -6.8225867e-07 -3.7215745e-07 -0.0065611304 0 2040400 -0.0065611307 -0.0065611307 1.2390113e-07 1.4042052e-06 -6.6800662e-07 -3.6449522e-07 -0.0065611307 0 2040500 -0.006561131 -0.006561131 1.2131402e-07 1.3751651e-06 -6.5415669e-07 -3.5706636e-07 -0.006561131 0 2040600 -0.0065611313 -0.0065611313 1.1879133e-07 1.346932e-06 -6.4069586e-07 -3.4986211e-07 -0.0065611313 0 2040700 -0.0065611315 -0.0065611315 1.1633155e-07 1.3194803e-06 -6.276116e-07 -3.4287404e-07 -0.0065611315 0 2040800 -0.0065611318 -0.0065611318 1.1393321e-07 1.2927856e-06 -6.1489183e-07 -3.3609413e-07 -0.0065611318 0 2040900 -0.006561132 -0.006561132 1.1159482e-07 1.266824e-06 -6.0252487e-07 -3.2951469e-07 -0.006561132 0 2041000 -0.0065611323 -0.0065611323 1.0931493e-07 1.2415726e-06 -5.9049945e-07 -3.2312838e-07 -0.0065611323 0 2041100 -0.0065611325 -0.0065611325 1.0709215e-07 1.2170093e-06 -5.7880469e-07 -3.1692813e-07 -0.0065611325 0 2041200 -0.0065611328 -0.0065611328 1.0492504e-07 1.1931125e-06 -5.674301e-07 -3.1090724e-07 -0.0065611328 0 2041300 -0.006561133 -0.006561133 1.0281223e-07 1.1698615e-06 -5.5636554e-07 -3.0505923e-07 -0.006561133 0 2041400 -0.0065611333 -0.0065611333 1.0075236e-07 1.1472363e-06 -5.4560124e-07 -2.9937794e-07 -0.0065611333 0 2041500 -0.0065611335 -0.0065611335 9.8744101e-08 1.1252175e-06 -5.3512773e-07 -2.9385744e-07 -0.0065611335 0 2041600 -0.0065611337 -0.0065611337 9.6786141e-08 1.1037864e-06 -5.2493589e-07 -2.8849205e-07 -0.0065611337 0 2041700 -0.006561134 -0.006561134 9.4877193e-08 1.0829248e-06 -5.1501689e-07 -2.8327634e-07 -0.006561134 0 2041800 -0.0065611342 -0.0065611342 9.3015989e-08 1.0626153e-06 -5.0536225e-07 -2.7820508e-07 -0.0065611342 0 2041900 -0.0065611344 -0.0065611344 9.1201314e-08 1.0428409e-06 -4.9596371e-07 -2.7327329e-07 -0.0065611344 0 2042000 -0.0065611346 -0.0065611346 8.9431952e-08 1.0235853e-06 -4.8681334e-07 -2.6847613e-07 -0.0065611346 0 2042100 -0.0065611349 -0.0065611349 8.7706713e-08 1.0048327e-06 -4.7790348e-07 -2.6380904e-07 -0.0065611349 0 2042200 -0.0065611351 -0.0065611351 8.6024453e-08 9.8656759e-07 -4.6922667e-07 -2.5926756e-07 -0.0065611351 0 2042300 -0.0065611353 -0.0065611353 8.4384031e-08 9.6877533e-07 -4.6077577e-07 -2.5484746e-07 -0.0065611353 0 2042400 -0.0065611355 -0.0065611355 8.2784352e-08 9.5144157e-07 -4.5254385e-07 -2.5054466e-07 -0.0065611355 0 2042500 -0.0065611357 -0.0065611357 8.1224329e-08 9.3455242e-07 -4.4452421e-07 -2.4635523e-07 -0.0065611357 0 2042600 -0.0065611359 -0.0065611359 7.970291e-08 9.1809452e-07 -4.3671037e-07 -2.4227541e-07 -0.0065611359 0 2042700 -0.0065611361 -0.0065611361 7.8219071e-08 9.0205488e-07 -4.2909609e-07 -2.3830157e-07 -0.0065611361 0 2042800 -0.0065611363 -0.0065611363 7.6771793e-08 8.8642095e-07 -4.2167531e-07 -2.3443026e-07 -0.0065611363 0 2042900 -0.0065611365 -0.0065611365 7.5360114e-08 8.7118064e-07 -4.1444219e-07 -2.306581e-07 -0.0065611365 0 2043000 -0.0065611367 -0.0065611367 7.3983066e-08 8.5632216e-07 -4.0739106e-07 -2.269819e-07 -0.0065611367 0 2043100 -0.0065611369 -0.0065611369 7.2639729e-08 8.4183419e-07 -4.0051647e-07 -2.2339853e-07 -0.0065611369 0 2043200 -0.0065611371 -0.0065611371 7.1329186e-08 8.2770573e-07 -3.9381313e-07 -2.1990504e-07 -0.0065611371 0 2043300 -0.0065611373 -0.0065611373 7.0050553e-08 8.139261e-07 -3.8727592e-07 -2.1649853e-07 -0.0065611373 0 2043400 -0.0065611374 -0.0065611374 6.880296e-08 8.0048505e-07 -3.808999e-07 -2.1317627e-07 -0.0065611374 0 2043500 -0.0065611376 -0.0065611376 6.7585578e-08 7.8737261e-07 -3.7468028e-07 -2.099356e-07 -0.0065611376 0 2043600 -0.0065611378 -0.0065611378 6.6397596e-08 7.7457915e-07 -3.6861242e-07 -2.0677394e-07 -0.0065611378 0 2043700 -0.006561138 -0.006561138 6.5238188e-08 7.6209528e-07 -3.6269188e-07 -2.0368883e-07 -0.006561138 0 2043800 -0.0065611382 -0.0065611382 6.4106612e-08 7.4991202e-07 -3.5691429e-07 -2.0067789e-07 -0.0065611382 0 2043900 -0.0065611383 -0.0065611383 6.3002096e-08 7.380206e-07 -3.5127547e-07 -1.9773884e-07 -0.0065611383 0 2044000 -0.0065611385 -0.0065611385 6.1923892e-08 7.2641254e-07 -3.4577139e-07 -1.9486948e-07 -0.0065611385 0 2044100 -0.0065611387 -0.0065611387 6.0871317e-08 7.1507966e-07 -3.4039807e-07 -1.9206764e-07 -0.0065611387 0 2044200 -0.0065611389 -0.0065611389 5.9843652e-08 7.0401403e-07 -3.3515176e-07 -1.8933131e-07 -0.0065611389 0 2044300 -0.006561139 -0.006561139 5.8840227e-08 6.9320793e-07 -3.3002876e-07 -1.8665848e-07 -0.006561139 0 2044400 -0.0065611392 -0.0065611392 5.786038e-08 6.8265393e-07 -3.2502552e-07 -1.8404727e-07 -0.0065611392 0 2044500 -0.0065611394 -0.0065611394 5.6903483e-08 6.7234485e-07 -3.2013858e-07 -1.8149582e-07 -0.0065611394 0 2044600 -0.0065611395 -0.0065611395 5.5968885e-08 6.6227364e-07 -3.1536463e-07 -1.7900235e-07 -0.0065611395 0 2044700 -0.0065611397 -0.0065611397 5.5056013e-08 6.5243362e-07 -3.1070043e-07 -1.7656515e-07 -0.0065611397 0 2044800 -0.0065611398 -0.0065611398 5.4164261e-08 6.4281819e-07 -3.0614284e-07 -1.7418257e-07 -0.0065611398 0 2044900 -0.00656114 -0.00656114 5.329305e-08 6.33421e-07 -3.0168885e-07 -1.71853e-07 -0.00656114 0 2045000 -0.0065611402 -0.0065611402 5.244184e-08 6.2423592e-07 -2.9733551e-07 -1.6957489e-07 -0.0065611402 0 2045100 -0.0065611403 -0.0065611403 5.1610084e-08 6.1525701e-07 -2.9308e-07 -1.6734676e-07 -0.0065611403 0 2045200 -0.0065611405 -0.0065611405 5.0797251e-08 6.0647848e-07 -2.8891956e-07 -1.6516717e-07 -0.0065611405 0 2045300 -0.0065611406 -0.0065611406 5.0002843e-08 5.9789475e-07 -2.8485151e-07 -1.6303471e-07 -0.0065611406 0 2045400 -0.0065611408 -0.0065611408 4.9226345e-08 5.8950038e-07 -2.808733e-07 -1.6094805e-07 -0.0065611408 0 2045500 -0.0065611409 -0.0065611409 4.8467284e-08 5.8129016e-07 -2.7698242e-07 -1.5890589e-07 -0.0065611409 0 2045600 -0.0065611411 -0.0065611411 4.7725191e-08 5.7325898e-07 -2.7317644e-07 -1.5690698e-07 -0.0065611411 0 2045700 -0.0065611412 -0.0065611412 4.6999606e-08 5.6540193e-07 -2.6945302e-07 -1.5495009e-07 -0.0065611412 0 2045800 -0.0065611414 -0.0065611414 4.6290095e-08 5.5771421e-07 -2.6580988e-07 -1.5303404e-07 -0.0065611414 0 2045900 -0.0065611415 -0.0065611415 4.5596224e-08 5.5019119e-07 -2.6224481e-07 -1.511577e-07 -0.0065611415 0 2046000 -0.0065611417 -0.0065611417 4.4917564e-08 5.4282839e-07 -2.5875571e-07 -1.4931999e-07 -0.0065611417 0 2046100 -0.0065611418 -0.0065611418 4.4253719e-08 5.3562146e-07 -2.5534048e-07 -1.4751983e-07 -0.0065611418 0 2046200 -0.006561142 -0.006561142 4.36043e-08 5.2856619e-07 -2.5199711e-07 -1.4575618e-07 -0.006561142 0 2046300 -0.0065611421 -0.0065611421 4.2968903e-08 5.2165846e-07 -2.4872368e-07 -1.4402807e-07 -0.0065611421 0 2046400 -0.0065611422 -0.0065611422 4.2347175e-08 5.1489433e-07 -2.4551828e-07 -1.4233452e-07 -0.0065611422 0 2046500 -0.0065611424 -0.0065611424 4.1738751e-08 5.0826995e-07 -2.4237909e-07 -1.406746e-07 -0.0065611424 0 2046600 -0.0065611425 -0.0065611425 4.114327e-08 5.0178158e-07 -2.3930436e-07 -1.3904741e-07 -0.0065611425 0 2046700 -0.0065611427 -0.0065611427 4.0560396e-08 4.9542561e-07 -2.3629234e-07 -1.3745208e-07 -0.0065611427 0 2046800 -0.0065611428 -0.0065611428 3.9989797e-08 4.8919853e-07 -2.3334139e-07 -1.3588775e-07 -0.0065611428 0 2046900 -0.0065611429 -0.0065611429 3.9431151e-08 4.8309694e-07 -2.3044987e-07 -1.3435361e-07 -0.0065611429 0 2047000 -0.0065611431 -0.0065611431 3.8884147e-08 4.7711755e-07 -2.2761623e-07 -1.3284887e-07 -0.0065611431 0 2047100 -0.0065611432 -0.0065611432 3.8348471e-08 4.7125714e-07 -2.2483896e-07 -1.3137277e-07 -0.0065611432 0 2047200 -0.0065611433 -0.0065611433 3.7823834e-08 4.6551261e-07 -2.2211656e-07 -1.2992454e-07 -0.0065611433 0 2047300 -0.0065611435 -0.0065611435 3.730996e-08 4.5988096e-07 -2.1944762e-07 -1.2850346e-07 -0.0065611435 0 2047400 -0.0065611436 -0.0065611436 3.6806547e-08 4.5435924e-07 -2.1683075e-07 -1.2710885e-07 -0.0065611436 0 2047500 -0.0065611437 -0.0065611437 3.6313335e-08 4.4894463e-07 -2.1426459e-07 -1.2574003e-07 -0.0065611437 0 2047600 -0.0065611438 -0.0065611438 3.5830069e-08 4.4363438e-07 -2.1174785e-07 -1.2439633e-07 -0.0065611438 0 2047700 -0.006561144 -0.006561144 3.5356481e-08 4.3842581e-07 -2.0927926e-07 -1.2307711e-07 -0.006561144 0 2047800 -0.0065611441 -0.0065611441 3.4892325e-08 4.3331632e-07 -2.0685758e-07 -1.2178177e-07 -0.0065611441 0 2047900 -0.0065611442 -0.0065611442 3.4437357e-08 4.283034e-07 -2.0448164e-07 -1.205097e-07 -0.0065611442 0 2048000 -0.0065611443 -0.0065611443 3.399135e-08 4.2338462e-07 -2.0215025e-07 -1.1926032e-07 -0.0065611443 0 2048100 -0.0065611445 -0.0065611445 3.3554072e-08 4.185576e-07 -1.9986231e-07 -1.1803306e-07 -0.0065611445 0 2048200 -0.0065611446 -0.0065611446 3.3125303e-08 4.1382002e-07 -1.9761673e-07 -1.1682739e-07 -0.0065611446 0 2048300 -0.0065611447 -0.0065611447 3.2704819e-08 4.0916966e-07 -1.9541244e-07 -1.1564277e-07 -0.0065611447 0 2048400 -0.0065611448 -0.0065611448 3.2292426e-08 4.0460434e-07 -1.9324839e-07 -1.1447867e-07 -0.0065611448 0 2048500 -0.0065611449 -0.0065611449 3.1887911e-08 4.0012197e-07 -1.9112362e-07 -1.1333462e-07 -0.0065611449 0 2048600 -0.0065611451 -0.0065611451 3.1491074e-08 3.9572049e-07 -1.8903715e-07 -1.1221011e-07 -0.0065611451 0 2048700 -0.0065611452 -0.0065611452 3.110173e-08 3.9139791e-07 -1.8698803e-07 -1.1110469e-07 -0.0065611452 0 2048800 -0.0065611453 -0.0065611453 3.0719689e-08 3.8715229e-07 -1.8497534e-07 -1.1001788e-07 -0.0065611453 0 2048900 -0.0065611454 -0.0065611454 3.0344768e-08 3.8298176e-07 -1.829982e-07 -1.0894926e-07 -0.0065611454 0 2049000 -0.0065611455 -0.0065611455 2.9976795e-08 3.7888452e-07 -1.8105575e-07 -1.0789839e-07 -0.0065611455 0 2049098 -0.0065611456 -0.0065611456 2.9622753e-08 3.749386e-07 -1.7918499e-07 -1.0688535e-07 -0.0065611456 0 Loop time of 43.7457 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656112639297 -0.00656114564304 -0.00656114564418 Force two-norm initial, final = 5.78007e-06 1.06815e-06 Force max component initial, final = 5.26706e-06 1.86186e-07 Final line search alpha, max atom move = 1 1.86186e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85664 | 0.85664 | 0.85664 | 0.0 | 1.96 Output | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 0.01 Modify | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.12 Other | | 3.138 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049098 -0.0065614195 -0.0065614195 -0.00037677868 0.00033937886 -0.0003550871 -0.0011146278 -0.0065614195 0 2049100 -0.0065614195 -0.0065614195 -0.00028239727 0.0003414576 -0.00027394439 -0.00091470501 -0.0065614195 0 2049200 -0.0065614197 -0.0065614197 -5.3820098e-08 5.6769458e-07 -5.229494e-07 -2.0620548e-07 -0.0065614197 0 2049300 -0.0065614198 -0.0065614198 -5.2388846e-08 -3.6174123e-07 1.6336766e-07 4.1207026e-08 -0.0065614198 0 2049400 -0.0065614199 -0.0065614199 -5.0459131e-08 -3.4839814e-07 1.5845103e-07 3.856972e-08 -0.0065614199 0 2049500 -0.00656142 -0.00656142 -4.8594478e-08 -3.3322985e-07 1.5142329e-07 3.6023128e-08 -0.00656142 0 2049600 -0.0065614201 -0.0065614201 -4.6795238e-08 -3.1856282e-07 1.4462253e-07 3.3554574e-08 -0.0065614201 0 2049700 -0.0065614202 -0.0065614202 -4.5059006e-08 -3.0438696e-07 1.3804813e-07 3.1161816e-08 -0.0065614202 0 2049800 -0.0065614203 -0.0065614203 -4.3383418e-08 -2.9068608e-07 1.316928e-07 2.8843032e-08 -0.0065614203 0 2049900 -0.0065614204 -0.0065614204 -4.1766249e-08 -2.7744453e-07 1.2554941e-07 2.6596381e-08 -0.0065614204 0 2050000 -0.0065614205 -0.0065614205 -4.0205329e-08 -2.646472e-07 1.1961112e-07 2.4420094e-08 -0.0065614205 0 2050100 -0.0065614206 -0.0065614206 -3.8698608e-08 -2.5227945e-07 1.1387125e-07 2.231237e-08 -0.0065614206 0 2050200 -0.0065614207 -0.0065614207 -3.7244093e-08 -2.4032712e-07 1.0832338e-07 2.0271455e-08 -0.0065614207 0 2050300 -0.0065614208 -0.0065614208 -3.5839909e-08 -2.287766e-07 1.0296127e-07 1.8295594e-08 -0.0065614208 0 2050400 -0.0065614209 -0.0065614209 -3.4484201e-08 -2.1761462e-07 9.7778918e-08 1.6383102e-08 -0.0065614209 0 2050500 -0.006561421 -0.006561421 -3.3175234e-08 -2.0682845e-07 9.2770455e-08 1.4532289e-08 -0.006561421 0 2050600 -0.0065614211 -0.0065614211 -3.1911314e-08 -1.964057e-07 8.7930253e-08 1.2741505e-08 -0.0065614211 0 2050700 -0.0065614212 -0.0065614212 -3.0690833e-08 -1.8633447e-07 8.325285e-08 1.1009122e-08 -0.0065614212 0 2050800 -0.0065614213 -0.0065614213 -2.9512239e-08 -1.7660321e-07 7.8732959e-08 9.3335373e-09 -0.0065614213 0 2050900 -0.0065614214 -0.0065614214 -2.8374027e-08 -1.6720074e-07 7.4365467e-08 7.7131952e-09 -0.0065614214 0 2051000 -0.0065614214 -0.0065614214 -2.7274776e-08 -1.5811632e-07 7.014543e-08 6.1465577e-09 -0.0065614214 0 2051100 -0.0065614215 -0.0065614215 -2.6213111e-08 -1.4933948e-07 6.6068044e-08 4.6321092e-09 -0.0065614215 0 2051200 -0.0065614216 -0.0065614216 -2.5187681e-08 -1.4086015e-07 6.2128704e-08 3.1684062e-09 -0.0065614216 0 2051300 -0.0065614217 -0.0065614217 -2.4197231e-08 -1.3266858e-07 5.8322905e-08 1.7539866e-09 -0.0065614217 0 2051400 -0.0065614218 -0.0065614218 -2.3240522e-08 -1.2475536e-07 5.4646328e-08 3.8746209e-10 -0.0065614218 0 2051500 -0.0065614219 -0.0065614219 -2.2316388e-08 -1.1711135e-07 5.1094759e-08 -9.3257365e-10 -0.0065614219 0 2051600 -0.006561422 -0.006561422 -2.142368e-08 -1.0972775e-07 4.7664157e-08 -2.2074417e-09 -0.006561422 0 2051700 -0.006561422 -0.006561422 -2.0561309e-08 -1.0259606e-07 4.4350592e-08 -3.4384598e-09 -0.006561422 0 2051800 -0.0065614221 -0.0065614221 -1.9728233e-08 -9.5708029e-08 4.1150248e-08 -4.626918e-09 -0.0065614221 0 2051900 -0.0065614222 -0.0065614222 -1.8923417e-08 -8.9055681e-08 3.8059473e-08 -5.7740437e-09 -0.0065614222 0 2052000 -0.0065614223 -0.0065614223 -1.8145902e-08 -8.2631324e-08 3.5074693e-08 -6.881075e-09 -0.0065614223 0 2052100 -0.0065614224 -0.0065614224 -1.7394752e-08 -7.6427524e-08 3.2192472e-08 -7.9492059e-09 -0.0065614224 0 2052200 -0.0065614225 -0.0065614225 -1.6669049e-08 -7.0437055e-08 2.9409492e-08 -8.9795846e-09 -0.0065614225 0 2052300 -0.0065614225 -0.0065614225 -1.5967926e-08 -6.4652973e-08 2.6722532e-08 -9.973337e-09 -0.0065614225 0 2052400 -0.0065614226 -0.0065614226 -1.5290554e-08 -5.9068535e-08 2.412845e-08 -1.0931577e-08 -0.0065614226 0 2052500 -0.0065614227 -0.0065614227 -1.4636105e-08 -5.3677224e-08 2.1624263e-08 -1.1855355e-08 -0.0065614227 0 2052600 -0.0065614228 -0.0065614228 -1.400382e-08 -4.8472768e-08 1.9207038e-08 -1.2745729e-08 -0.0065614228 0 2052700 -0.0065614229 -0.0065614229 -1.3392941e-08 -4.344906e-08 1.6873954e-08 -1.3603717e-08 -0.0065614229 0 2052800 -0.0065614229 -0.0065614229 -1.2802727e-08 -3.8600193e-08 1.4622298e-08 -1.4430286e-08 -0.0065614229 0 2052900 -0.006561423 -0.006561423 -1.2232506e-08 -3.3920514e-08 1.2449409e-08 -1.5226414e-08 -0.006561423 0 2053000 -0.0065614231 -0.0065614231 -1.1681589e-08 -2.9404482e-08 1.035274e-08 -1.5993024e-08 -0.0065614231 0 2053100 -0.0065614232 -0.0065614232 -1.1149325e-08 -2.5046776e-08 8.329832e-09 -1.6731031e-08 -0.0065614232 0 2053200 -0.0065614232 -0.0065614232 -1.0635092e-08 -2.0842252e-08 6.3782771e-09 -1.7441302e-08 -0.0065614232 0 2053300 -0.0065614233 -0.0065614233 -1.0138298e-08 -1.6785934e-08 4.4957608e-09 -1.8124721e-08 -0.0065614233 0 2053400 -0.0065614234 -0.0065614234 -9.6583404e-09 -1.2872989e-08 2.6800595e-09 -1.8782092e-08 -0.0065614234 0 2053500 -0.0065614235 -0.0065614235 -9.1946807e-09 -9.0987722e-09 9.2899391e-10 -1.9414264e-08 -0.0065614235 0 2053600 -0.0065614235 -0.0065614235 -8.7467493e-09 -5.458757e-09 -7.5951493e-10 -2.0021976e-08 -0.0065614235 0 2053700 -0.0065614236 -0.0065614236 -8.3140452e-09 -1.9485994e-09 -2.3875136e-09 -2.0606023e-08 -0.0065614236 0 2053800 -0.0065614237 -0.0065614237 -7.8960508e-09 1.435951e-09 -3.9569533e-09 -2.116715e-08 -0.0065614237 0 2053900 -0.0065614238 -0.0065614238 -7.4922858e-09 4.6989188e-09 -5.46973e-09 -2.1706046e-08 -0.0065614238 0 2054000 -0.0065614238 -0.0065614238 -7.10228e-09 7.8442854e-09 -6.9276821e-09 -2.2223443e-08 -0.0065614238 0 2054100 -0.0065614239 -0.0065614239 -6.7255699e-09 1.0875869e-08 -8.3325839e-09 -2.2719995e-08 -0.0065614239 0 2054200 -0.006561424 -0.006561424 -6.3617243e-09 1.3797358e-08 -9.6861495e-09 -2.3196382e-08 -0.006561424 0 2054300 -0.006561424 -0.006561424 -6.010321e-09 1.6612318e-08 -1.0990046e-08 -2.3653235e-08 -0.006561424 0 2054400 -0.0065614241 -0.0065614241 -5.6709532e-09 1.9324196e-08 -1.2245889e-08 -2.4091166e-08 -0.0065614241 0 2054500 -0.0065614242 -0.0065614242 -5.3432316e-09 2.1936338e-08 -1.3455241e-08 -2.4510791e-08 -0.0065614242 0 2054600 -0.0065614243 -0.0065614243 -5.0267589e-09 2.4451988e-08 -1.4619579e-08 -2.4912686e-08 -0.0065614243 0 2054700 -0.0065614243 -0.0065614243 -4.7211766e-09 2.687426e-08 -1.5740382e-08 -2.5297407e-08 -0.0065614243 0 2054800 -0.0065614244 -0.0065614244 -4.4261268e-09 2.9206205e-08 -1.6819056e-08 -2.5665529e-08 -0.0065614244 0 2054900 -0.0065614245 -0.0065614245 -4.1412631e-09 3.1450734e-08 -1.7856965e-08 -2.6017558e-08 -0.0065614245 0 2055000 -0.0065614245 -0.0065614245 -3.8662623e-09 3.3610678e-08 -1.8855435e-08 -2.635403e-08 -0.0065614245 0 2055100 -0.0065614246 -0.0065614246 -3.6008044e-09 3.5688765e-08 -1.981574e-08 -2.6675438e-08 -0.0065614246 0 2055200 -0.0065614247 -0.0065614247 -3.3445689e-09 3.7687673e-08 -2.0739107e-08 -2.6982272e-08 -0.0065614247 0 2055300 -0.0065614247 -0.0065614247 -3.0972661e-09 3.9609943e-08 -2.1626743e-08 -2.7274998e-08 -0.0065614247 0 2055400 -0.0065614248 -0.0065614248 -2.8586029e-09 4.1458073e-08 -2.2479806e-08 -2.7554075e-08 -0.0065614248 0 2055500 -0.0065614249 -0.0065614249 -2.628297e-09 4.3234458e-08 -2.3299408e-08 -2.7819941e-08 -0.0065614249 0 2055600 -0.0065614249 -0.0065614249 -2.4060819e-09 4.4941426e-08 -2.4086642e-08 -2.807303e-08 -0.0065614249 0 2055700 -0.006561425 -0.006561425 -2.1916932e-09 4.6581227e-08 -2.4842549e-08 -2.8313757e-08 -0.006561425 0 2055800 -0.0065614251 -0.0065614251 -1.9848914e-09 4.8156009e-08 -2.5568147e-08 -2.8542537e-08 -0.0065614251 0 2055900 -0.0065614251 -0.0065614251 -1.7854113e-09 4.9667918e-08 -2.6264419e-08 -2.8759732e-08 -0.0065614251 0 2056000 -0.0065614252 -0.0065614252 -1.5930348e-09 5.1118973e-08 -2.6932325e-08 -2.8965752e-08 -0.0065614252 0 2056100 -0.0065614253 -0.0065614253 -1.4075206e-09 5.2511148e-08 -2.757277e-08 -2.916094e-08 -0.0065614253 0 2056200 -0.0065614253 -0.0065614253 -1.228666e-09 5.3846336e-08 -2.818666e-08 -2.9345674e-08 -0.0065614253 0 2056300 -0.0065614254 -0.0065614254 -1.0562429e-09 5.5126399e-08 -2.8774847e-08 -2.9520281e-08 -0.0065614254 0 2056400 -0.0065614255 -0.0065614255 -8.9003931e-10 5.6353123e-08 -2.9338152e-08 -2.9685089e-08 -0.0065614255 0 2056500 -0.0065614255 -0.0065614255 -7.2987403e-10 5.7528226e-08 -2.9877404e-08 -2.9840444e-08 -0.0065614255 0 2056600 -0.0065614256 -0.0065614256 -5.7554566e-10 5.8653393e-08 -3.0393386e-08 -2.9986644e-08 -0.0065614256 0 2056700 -0.0065614257 -0.0065614257 -4.268743e-10 5.9730231e-08 -3.0886841e-08 -3.0124013e-08 -0.0065614257 0 2056800 -0.0065614257 -0.0065614257 -2.8365747e-10 6.0760323e-08 -3.1358497e-08 -3.0252799e-08 -0.0065614257 0 2056900 -0.0065614258 -0.0065614258 -1.4574837e-10 6.1745178e-08 -3.1809083e-08 -3.0373341e-08 -0.0065614258 0 2057000 -0.0065614258 -0.0065614258 -1.2966419e-11 6.2686257e-08 -3.2239268e-08 -3.0485889e-08 -0.0065614258 0 2057100 -0.0065614259 -0.0065614259 1.1486e-10 6.3584989e-08 -3.2649714e-08 -3.0590695e-08 -0.0065614259 0 2057200 -0.006561426 -0.006561426 2.3787606e-10 6.4442757e-08 -3.3041079e-08 -3.068805e-08 -0.006561426 0 2057300 -0.006561426 -0.006561426 3.5623919e-10 6.5260882e-08 -3.3413975e-08 -3.077819e-08 -0.006561426 0 2057400 -0.0065614261 -0.0065614261 4.700945e-10 6.6040649e-08 -3.3769007e-08 -3.0861359e-08 -0.0065614261 0 2057500 -0.0065614262 -0.0065614262 5.7959838e-10 6.6783314e-08 -3.4106746e-08 -3.0937773e-08 -0.0065614262 0 2057600 -0.0065614262 -0.0065614262 6.8486696e-10 6.7490081e-08 -3.4427771e-08 -3.1007709e-08 -0.0065614262 0 2057700 -0.0065614263 -0.0065614263 7.8604664e-10 6.8162121e-08 -3.4732622e-08 -3.1071359e-08 -0.0065614263 0 2057800 -0.0065614263 -0.0065614263 8.8326825e-10 6.8800563e-08 -3.5021838e-08 -3.112892e-08 -0.0065614263 0 2057900 -0.0065614264 -0.0065614264 9.7666083e-10 6.9406505e-08 -3.5295907e-08 -3.1180615e-08 -0.0065614264 0 2058000 -0.0065614265 -0.0065614265 1.0663394e-09 6.9981004e-08 -3.5555342e-08 -3.1226644e-08 -0.0065614265 0 2058100 -0.0065614265 -0.0065614265 1.1524228e-09 7.0525095e-08 -3.5800627e-08 -3.1267199e-08 -0.0065614265 0 2058200 -0.0065614266 -0.0065614266 1.2350138e-09 7.1039748e-08 -3.603222e-08 -3.1302487e-08 -0.0065614266 0 2058300 -0.0065614266 -0.0065614266 1.3142441e-09 7.1525953e-08 -3.6250561e-08 -3.133266e-08 -0.0065614266 0 2058400 -0.0065614267 -0.0065614267 1.3902075e-09 7.1984643e-08 -3.64561e-08 -3.135792e-08 -0.0065614267 0 2058500 -0.0065614268 -0.0065614268 1.4630084e-09 7.2416694e-08 -3.6649247e-08 -3.1378422e-08 -0.0065614268 0 2058600 -0.0065614268 -0.0065614268 1.5327433e-09 7.2822976e-08 -3.6830413e-08 -3.1394333e-08 -0.0065614268 0 2058700 -0.0065614269 -0.0065614269 1.5995146e-09 7.320437e-08 -3.7000001e-08 -3.1405825e-08 -0.0065614269 0 2058800 -0.0065614269 -0.0065614269 1.6634179e-09 7.3561679e-08 -3.7158391e-08 -3.1413035e-08 -0.0065614269 0 2058900 -0.006561427 -0.006561427 1.724538e-09 7.3895689e-08 -3.7305942e-08 -3.1416133e-08 -0.006561427 0 2059000 -0.0065614271 -0.0065614271 1.7829676e-09 7.420716e-08 -3.7443011e-08 -3.1415246e-08 -0.0065614271 0 2059098 -0.0065614271 -0.0065614271 1.8376947e-09 7.449127e-08 -3.7567527e-08 -3.1410659e-08 -0.0065614271 0 Loop time of 43.8224 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656141949124 -0.00656142711391 -0.00656142711449 Force two-norm initial, final = 3.38856e-06 7.6074e-07 Force max component initial, final = 2.94378e-06 1.25131e-07 Final line search alpha, max atom move = 1 1.25131e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.39 | 39.39 | 39.39 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1006 | 1.1006 | 1.1006 | 0.0 | 2.51 Output | 0.0032382 | 0.0032382 | 0.0032382 | 0.0 | 0.01 Modify | 0.026999 | 0.026999 | 0.026999 | 0.0 | 0.06 Other | | 3.302 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059098 -0.006562254 -0.006562254 -0.0011483535 0.0012324224 -0.0011940677 -0.0034834153 -0.006562254 0 2059100 -0.0065622541 -0.0065622541 -0.00086086267 0.0012154458 -0.00093595258 -0.0028620812 -0.0065622541 0 2059200 -0.006562255 -0.006562255 -3.0378016e-07 1.0142184e-06 -1.4568865e-06 -4.6867238e-07 -0.006562255 0 2059300 -0.0065622554 -0.0065622554 -2.9674442e-07 -2.2235572e-06 1.0183865e-06 3.1493744e-07 -0.0065622554 0 2059400 -0.0065622558 -0.0065622558 -2.8766399e-07 -2.170998e-06 9.9913423e-07 3.088718e-07 -0.0065622558 0 2059500 -0.0065622562 -0.0065622562 -2.7891028e-07 -2.1119268e-06 9.7232937e-07 3.0286658e-07 -0.0065622562 0 2059600 -0.0065622565 -0.0065622565 -2.7047909e-07 -2.05458e-06 9.4626434e-07 2.9687844e-07 -0.0065622565 0 2059700 -0.0065622568 -0.0065622568 -2.6235657e-07 -1.9989277e-06 9.2094223e-07 2.9091574e-07 -0.0065622568 0 2059800 -0.0065622571 -0.0065622571 -2.5452951e-07 -1.9449177e-06 8.9634204e-07 2.8498714e-07 -0.0065622571 0 2059900 -0.0065622574 -0.0065622574 -2.4698535e-07 -1.8924997e-06 8.7244327e-07 2.7910042e-07 -0.0065622574 0 2060000 -0.0065622577 -0.0065622577 -2.3971213e-07 -1.8416249e-06 8.4922589e-07 2.7326259e-07 -0.0065622577 0 2060100 -0.006562258 -0.006562258 -2.3269849e-07 -1.7922458e-06 8.2667045e-07 2.6747985e-07 -0.006562258 0 2060200 -0.0065622582 -0.0065622582 -2.2593365e-07 -1.7443167e-06 8.0475798e-07 2.6175774e-07 -0.0065622582 0 2060300 -0.0065622585 -0.0065622585 -2.1940728e-07 -1.6977931e-06 7.8347005e-07 2.5610117e-07 -0.0065622585 0 2060400 -0.0065622587 -0.0065622587 -2.1310959e-07 -1.6526319e-06 7.6278869e-07 2.5051446e-07 -0.0065622587 0 2060500 -0.0065622589 -0.0065622589 -2.0703127e-07 -1.6087916e-06 7.4269642e-07 2.4500139e-07 -0.0065622589 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2068800 -0.0065622661 -0.0065622661 -3.2419611e-08 -2.3597726e-07 1.0697741e-07 3.1741019e-08 -0.0065622661 0 2068900 -0.0065622661 -0.0065622661 -3.1894491e-08 -2.3154835e-07 1.0491528e-07 3.0949594e-08 -0.0065622661 0 2069000 -0.0065622661 -0.0065622661 -3.1382054e-08 -2.2722614e-07 1.0290296e-07 3.0177016e-08 -0.0065622661 0 2069098 -0.0065622662 -0.0065622662 -3.0891836e-08 -2.2309113e-07 1.0097791e-07 2.9437715e-08 -0.0065622662 0 Loop time of 43.7554 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656225395584 -0.00656226619161 -0.00656226619206 Force two-norm initial, final = 1.04629e-05 6.70199e-07 Force max component initial, final = 9.19962e-06 1.10845e-07 Final line search alpha, max atom move = 1 1.10845e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.43 | 39.43 | 39.43 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.006 | 1.006 | 1.006 | 0.0 | 2.30 Output | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.05 Modify | 0.031056 | 0.031056 | 0.031056 | 0.0 | 0.07 Other | | 3.265 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069098 -0.0065635891 -0.0065635891 -0.0018346549 0.0020911503 -0.0019997558 -0.0055953592 -0.0065635891 0 2069100 -0.0065635896 -0.0065635896 -0.0013755311 0.0020507799 -0.001577993 -0.0045993802 -0.0065635896 0 2069200 -0.006563592 -0.006563592 -5.5479963e-07 1.8640687e-06 -2.5891853e-06 -9.392822e-07 -0.006563592 0 2069300 -0.0065635931 -0.0065635931 -5.4161304e-07 -3.6265934e-06 1.6473077e-06 3.5444654e-07 -0.0065635931 0 2069400 -0.0065635942 -0.0065635942 -5.2486794e-07 -3.5486624e-06 1.6207285e-06 3.5333012e-07 -0.0065635942 0 2069500 -0.0065635952 -0.0065635952 -5.0876639e-07 -3.459205e-06 1.5810903e-06 3.5181554e-07 -0.0065635952 0 2069600 -0.0065635961 -0.0065635961 -4.9329472e-07 -3.3722411e-06 1.5424542e-06 3.4990277e-07 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-1.8585271e-07 -1.4040499e-06 6.4888104e-07 1.9761073e-07 -0.0065636137 0 2073400 -0.0065636139 -0.0065636139 -1.8172123e-07 -1.3738962e-06 6.3493975e-07 1.9379275e-07 -0.0065636139 0 2073500 -0.0065636141 -0.0065636141 -1.7771371e-07 -1.3445406e-06 6.2136153e-07 1.900379e-07 -0.0065636141 0 2073600 -0.0065636143 -0.0065636143 -1.7382574e-07 -1.3159601e-06 6.0813631e-07 1.8634653e-07 -0.0065636143 0 2073700 -0.0065636145 -0.0065636145 -1.7005307e-07 -1.2881324e-06 5.9525431e-07 1.8271889e-07 -0.0065636145 0 2073800 -0.0065636147 -0.0065636147 -1.6639164e-07 -1.261036e-06 5.8270602e-07 1.7915507e-07 -0.0065636147 0 2073900 -0.0065636149 -0.0065636149 -1.6283755e-07 -1.2346499e-06 5.7048219e-07 1.7565505e-07 -0.0065636149 0 2074000 -0.0065636151 -0.0065636151 -1.5938709e-07 -1.2089538e-06 5.5857382e-07 1.7221868e-07 -0.0065636151 0 2074100 -0.0065636153 -0.0065636153 -1.5603664e-07 -1.1839279e-06 5.4697217e-07 1.6884576e-07 -0.0065636153 0 2074200 -0.0065636155 -0.0065636155 -1.5278278e-07 -1.159553e-06 5.3566874e-07 1.6553597e-07 -0.0065636155 0 2074300 -0.0065636157 -0.0065636157 -1.496222e-07 -1.1358108e-06 5.2465525e-07 1.622889e-07 -0.0065636157 0 2074400 -0.0065636159 -0.0065636159 -1.4655173e-07 -1.112683e-06 5.1392369e-07 1.5910409e-07 -0.0065636159 0 2074500 -0.0065636161 -0.0065636161 -1.4356831e-07 -1.0901522e-06 5.0346624e-07 1.5598103e-07 -0.0065636161 0 2074600 -0.0065636162 -0.0065636162 -1.4066902e-07 -1.0682015e-06 4.9327531e-07 1.5291911e-07 -0.0065636162 0 2074700 -0.0065636164 -0.0065636164 -1.3785106e-07 -1.0468144e-06 4.8334352e-07 1.4991769e-07 -0.0065636164 0 2074800 -0.0065636166 -0.0065636166 -1.3511169e-07 -1.0259749e-06 4.736637e-07 1.4697612e-07 -0.0065636166 0 2074900 -0.0065636167 -0.0065636167 -1.3244834e-07 -1.0056675e-06 4.6422889e-07 1.4409362e-07 -0.0065636167 0 2075000 -0.0065636169 -0.0065636169 -1.2985849e-07 -9.8587724e-07 4.5503231e-07 1.4126947e-07 -0.0065636169 0 2075100 -0.006563617 -0.006563617 -1.2733974e-07 -9.6658948e-07 4.460674e-07 1.3850287e-07 -0.006563617 0 2075200 -0.0065636172 -0.0065636172 -1.2488977e-07 -9.4779004e-07 4.3732774e-07 1.3579299e-07 -0.0065636172 0 2075300 -0.0065636173 -0.0065636173 -1.2250635e-07 -9.294652e-07 4.2880714e-07 1.3313901e-07 -0.0065636173 0 2075400 -0.0065636175 -0.0065636175 -1.2018735e-07 -9.1160162e-07 4.2049953e-07 1.3054004e-07 -0.0065636175 0 2075500 -0.0065636176 -0.0065636176 -1.1793069e-07 -8.9418637e-07 4.1239908e-07 1.2799523e-07 -0.0065636176 0 2075600 -0.0065636177 -0.0065636177 -1.1573438e-07 -8.7720689e-07 4.0450008e-07 1.2550368e-07 -0.0065636177 0 2075700 -0.0065636179 -0.0065636179 -1.135965e-07 -8.6065099e-07 3.9679699e-07 1.2306451e-07 -0.0065636179 0 2075800 -0.006563618 -0.006563618 -1.1151521e-07 -8.4450685e-07 3.8928443e-07 1.2067678e-07 -0.006563618 0 2075900 -0.0065636182 -0.0065636182 -1.0948874e-07 -8.28763e-07 3.8195718e-07 1.1833959e-07 -0.0065636182 0 2076000 -0.0065636183 -0.0065636183 -1.0751535e-07 -8.1340828e-07 3.7481016e-07 1.1605205e-07 -0.0065636183 0 2076100 -0.0065636184 -0.0065636184 -1.0559341e-07 -7.9843189e-07 3.6783843e-07 1.1381322e-07 -0.0065636184 0 2076200 -0.0065636185 -0.0065636185 -1.0372132e-07 -7.8382334e-07 3.610372e-07 1.1162218e-07 -0.0065636185 0 2076300 -0.0065636187 -0.0065636187 -1.0189753e-07 -7.6957244e-07 3.5440182e-07 1.0947803e-07 -0.0065636187 0 2076400 -0.0065636188 -0.0065636188 -1.0012057e-07 -7.5566932e-07 3.4792776e-07 1.0737985e-07 -0.0065636188 0 2076500 -0.0065636189 -0.0065636189 -9.8389009e-08 -7.4210437e-07 3.4161062e-07 1.0532672e-07 -0.0065636189 0 2076600 -0.006563619 -0.006563619 -9.6701447e-08 -7.2886828e-07 3.3544616e-07 1.0331778e-07 -0.006563619 0 2076700 -0.0065636191 -0.0065636191 -9.5056567e-08 -7.1595201e-07 3.294302e-07 1.013521e-07 -0.0065636191 0 2076800 -0.0065636193 -0.0065636193 -9.3453088e-08 -7.0334679e-07 3.2355872e-07 9.9428805e-08 -0.0065636193 0 2076900 -0.0065636194 -0.0065636194 -9.1889759e-08 -6.910441e-07 3.1782781e-07 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2078800 -0.0065636213 -0.0065636213 -6.8435469e-08 -5.05083e-07 2.3118155e-07 6.8595042e-08 -0.0065636213 0 2078900 -0.0065636214 -0.0065636214 -6.7469407e-08 -4.9737601e-07 2.2759076e-07 6.7377032e-08 -0.0065636214 0 2079000 -0.0065636215 -0.0065636215 -6.6525153e-08 -4.8984011e-07 2.2407976e-07 6.6184886e-08 -0.0065636215 0 2079098 -0.0065636216 -0.0065636216 -6.5620355e-08 -4.8261661e-07 2.2071445e-07 6.5041102e-08 -0.0065636216 0 Loop time of 43.8694 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656358905247 -0.00656362156277 -0.00656362156366 Force two-norm initial, final = 1.69948e-05 9.42054e-07 Force max component initial, final = 1.47761e-05 1.89579e-07 Final line search alpha, max atom move = 1 1.89579e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.41 | 39.41 | 39.41 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0925 | 1.0925 | 1.0925 | 0.0 | 2.49 Output | 0.0032637 | 0.0032637 | 0.0032637 | 0.0 | 0.01 Modify | 0.092375 | 0.092375 | 0.092375 | 0.0 | 0.21 Other | | 3.271 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079098 -0.0065653495 -0.0065653495 -0.0023836072 0.0029085802 -0.0027641996 -0.0072952021 -0.0065653495 0 2079100 -0.0065653504 -0.0065653504 -0.0017872482 0.0028359639 -0.0021987021 -0.0059990062 -0.0065653504 0 2079200 -0.0065653549 -0.0065653549 -7.614494e-07 3.2893418e-06 -4.0178524e-06 -1.5558376e-06 -0.0065653549 0 2079300 -0.0065653569 -0.0065653569 -7.4298456e-07 -4.3761966e-06 1.9597371e-06 1.8750585e-07 -0.0065653569 0 2079400 -0.0065653589 -0.0065653589 -7.1966261e-07 -4.2898664e-06 1.9339646e-06 1.9691399e-07 -0.0065653589 0 2079500 -0.0065653608 -0.0065653608 -6.9727902e-07 -4.1866687e-06 1.8896161e-06 2.0521546e-07 -0.0065653608 0 2079600 -0.0065653626 -0.0065653626 -6.7580938e-07 -4.086245e-06 1.8462904e-06 2.1252653e-07 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2088800 -0.0065654138 -0.0065654138 -1.0153173e-07 -6.8806732e-07 3.1300913e-07 7.0463018e-08 -0.0065654138 0 2088900 -0.006565414 -0.006565414 -1.0022003e-07 -6.7842387e-07 3.0853323e-07 6.9230544e-08 -0.006565414 0 2089000 -0.0065654142 -0.0065654142 -9.8936786e-08 -6.6898617e-07 3.0415301e-07 6.8022809e-08 -0.0065654142 0 2089098 -0.0065654144 -0.0065654144 -9.7706079e-08 -6.5993181e-07 2.9995086e-07 6.6862714e-08 -0.0065654144 0 Loop time of 43.6217 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656534950983 -0.00656541441837 -0.0065654144203 Force two-norm initial, final = 2.24917e-05 1.38851e-06 Force max component initial, final = 1.92626e-05 3.17349e-07 Final line search alpha, max atom move = 1 3.17349e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91804 | 0.91804 | 0.91804 | 0.0 | 2.10 Output | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.01 Modify | 0.03108 | 0.03108 | 0.03108 | 0.0 | 0.07 Other | | 3.155 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089098 -0.0065674125 -0.0065674125 -0.0027328626 0.0036704616 -0.0034725852 -0.0083964643 -0.0065674125 0 2089100 -0.0065674137 -0.0065674137 -0.0020491699 0.0035516808 -0.0027916976 -0.006907493 -0.0065674137 0 2089200 -0.0065674201 -0.0065674201 -8.765901e-07 5.3688653e-06 -5.8069149e-06 -2.1917207e-06 -0.0065674201 0 2089300 -0.0065674231 -0.0065674231 -8.5523641e-07 -4.3372768e-06 1.8787602e-06 -1.0719267e-07 -0.0065674231 0 2089400 -0.006567426 -0.006567426 -8.2811082e-07 -4.2606557e-06 1.862335e-06 -8.6011828e-08 -0.006567426 0 2089500 -0.0065674288 -0.0065674288 -8.0211385e-07 -4.1616392e-06 1.8219602e-06 -6.6662526e-08 -0.0065674288 0 2089600 -0.0065674315 -0.0065674315 -7.77213e-07 -4.0652117e-06 1.7824184e-06 -4.8845728e-08 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%total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0318 | 1.0318 | 1.0318 | 0.0 | 2.35 Output | 0.0033145 | 0.0033145 | 0.0033145 | 0.0 | 0.01 Modify | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.11 Other | | 3.285 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099098 -0.006569475 -0.006569475 -0.0026365164 0.004746476 -0.0040623955 -0.0085936297 -0.006569475 0 2099100 -0.0065694764 -0.0065694764 -0.0019770252 0.0044927303 -0.0033349356 -0.0070888702 -0.0065694764 0 2099200 -0.0065694841 -0.0065694841 -8.5162733e-07 8.5116076e-06 -8.3858467e-06 -2.6806429e-06 -0.0065694841 0 2099300 -0.0065694876 -0.0065694876 -8.3214036e-07 -3.4562391e-06 1.3598175e-06 -3.9999949e-07 -0.0065694876 0 2099400 -0.006569491 -0.006569491 -8.0582385e-07 -3.4080556e-06 1.3620534e-06 -3.7146938e-07 -0.006569491 0 2099500 -0.0065694943 -0.0065694943 -7.8062578e-07 -3.3307972e-06 1.3341339e-06 -3.4521399e-07 -0.0065694943 0 2099600 -0.0065694974 -0.0065694974 -7.5651486e-07 -3.2555198e-06 1.3066901e-06 -3.2071487e-07 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-0.0065695717 -2.5526046e-07 -1.2760449e-06 5.2644239e-07 -1.6178828e-08 -0.0065695717 0 2104300 -0.0065695726 -0.0065695726 -2.5085167e-07 -1.2536841e-06 5.1708702e-07 -1.595789e-08 -0.0065695726 0 2104400 -0.0065695734 -0.0065695734 -2.4656919e-07 -1.2318611e-06 5.0794839e-07 -1.5794899e-08 -0.0065695734 0 2104500 -0.0065695743 -0.0065695743 -2.4240837e-07 -1.2105612e-06 4.9902124e-07 -1.5685106e-08 -0.0065695743 0 2104600 -0.0065695751 -0.0065695751 -2.3836474e-07 -1.1897706e-06 4.9030041e-07 -1.5624049e-08 -0.0065695751 0 2104700 -0.0065695759 -0.0065695759 -2.3443406e-07 -1.1694754e-06 4.8178082e-07 -1.5607588e-08 -0.0065695759 0 2104800 -0.0065695768 -0.0065695768 -2.3061227e-07 -1.1496625e-06 4.7345755e-07 -1.5631855e-08 -0.0065695768 0 2104900 -0.0065695776 -0.0065695776 -2.2689547e-07 -1.1303189e-06 4.6532577e-07 -1.5693271e-08 -0.0065695776 0 2105000 -0.0065695783 -0.0065695783 -2.2327992e-07 -1.1114321e-06 4.5738077e-07 -1.5788466e-08 -0.0065695783 0 2105100 -0.0065695791 -0.0065695791 -2.1976207e-07 -1.0929899e-06 4.4961794e-07 -1.5914309e-08 -0.0065695791 0 2105200 -0.0065695799 -0.0065695799 -2.163385e-07 -1.0749804e-06 4.4203278e-07 -1.6067903e-08 -0.0065695799 0 2105300 -0.0065695806 -0.0065695806 -2.1300591e-07 -1.0573921e-06 4.3462091e-07 -1.6246553e-08 -0.0065695806 0 2105400 -0.0065695814 -0.0065695814 -2.0976119e-07 -1.0402139e-06 4.2737802e-07 -1.6447717e-08 -0.0065695814 0 2105500 -0.0065695821 -0.0065695821 -2.0660131e-07 -1.0234348e-06 4.2029994e-07 -1.6669092e-08 -0.0065695821 0 2105600 -0.0065695828 -0.0065695828 -2.0352341e-07 -1.0070443e-06 4.1338256e-07 -1.6908489e-08 -0.0065695828 0 2105700 -0.0065695835 -0.0065695835 -2.0052471e-07 -9.9103211e-07 4.0662189e-07 -1.7163903e-08 -0.0065695835 0 2105800 -0.0065695842 -0.0065695842 -1.9760255e-07 -9.7538825e-07 4.0001405e-07 -1.7433444e-08 -0.0065695842 0 2105900 -0.0065695849 -0.0065695849 -1.9475437e-07 -9.6010297e-07 3.9355524e-07 -1.7715394e-08 -0.0065695849 0 2106000 -0.0065695856 -0.0065695856 -1.9197776e-07 -9.4516688e-07 3.8724174e-07 -1.800814e-08 -0.0065695856 0 2106100 -0.0065695863 -0.0065695863 -1.8927033e-07 -9.3057076e-07 3.8106995e-07 -1.8310177e-08 -0.0065695863 0 2106200 -0.0065695869 -0.0065695869 -1.8662987e-07 -9.1630575e-07 3.7503631e-07 -1.8620183e-08 -0.0065695869 0 2106300 -0.0065695876 -0.0065695876 -1.8405418e-07 -9.0236312e-07 3.6913742e-07 -1.8936847e-08 -0.0065695876 0 2106400 -0.0065695883 -0.0065695883 -1.8154119e-07 -8.8873447e-07 3.6336989e-07 -1.9258985e-08 -0.0065695883 0 2106500 -0.0065695889 -0.0065695889 -1.7908888e-07 -8.7541159e-07 3.5773047e-07 -1.958553e-08 -0.0065695889 0 2106600 -0.0065695895 -0.0065695895 -1.7669536e-07 -8.6238655e-07 3.5221595e-07 -1.9915487e-08 -0.0065695895 0 2106700 -0.0065695902 -0.0065695902 -1.7435875e-07 -8.4965156e-07 3.4682324e-07 -2.0247924e-08 -0.0065695902 0 2106800 -0.0065695908 -0.0065695908 -1.7207728e-07 -8.3719913e-07 3.4154928e-07 -2.0582007e-08 -0.0065695908 0 2106900 -0.0065695914 -0.0065695914 -1.6984925e-07 -8.2502192e-07 3.3639113e-07 -2.0916953e-08 -0.0065695914 0 2107000 -0.006569592 -0.006569592 -1.6767299e-07 -8.1311283e-07 3.3134591e-07 -2.1252046e-08 -0.006569592 0 2107100 -0.0065695926 -0.0065695926 -1.6554692e-07 -8.0146491e-07 3.2641081e-07 -2.1586648e-08 -0.0065695926 0 2107200 -0.0065695932 -0.0065695932 -1.6346951e-07 -7.9007146e-07 3.2158308e-07 -2.1920155e-08 -0.0065695932 0 2107300 -0.0065695938 -0.0065695938 -1.6143929e-07 -7.7892592e-07 3.1686006e-07 -2.2252019e-08 -0.0065695938 0 2107400 -0.0065695944 -0.0065695944 -1.5945485e-07 -7.6802195e-07 3.1223915e-07 -2.2581755e-08 -0.0065695944 0 2107500 -0.006569595 -0.006569595 -1.5751481e-07 -7.5735335e-07 3.0771782e-07 -2.2908906e-08 -0.006569595 0 2107600 -0.0065695955 -0.0065695955 -1.5561787e-07 -7.469141e-07 3.0329358e-07 -2.3233077e-08 -0.0065695955 0 2107700 -0.0065695961 -0.0065695961 -1.5376274e-07 -7.3669837e-07 2.9896404e-07 -2.3553893e-08 -0.0065695961 0 2107800 -0.0065695967 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-0.0065696015 -1.3726228e-07 -6.4565681e-07 2.6038991e-07 -2.6519948e-08 -0.0065696015 0 2108800 -0.006569602 -0.006569602 -1.3579507e-07 -6.375566e-07 2.5695986e-07 -2.6788465e-08 -0.006569602 0 2108900 -0.0065696025 -0.0065696025 -1.343575e-07 -6.2962107e-07 2.5360002e-07 -2.7051454e-08 -0.0065696025 0 2109000 -0.006569603 -0.006569603 -1.3294876e-07 -6.2184612e-07 2.5030871e-07 -2.7308858e-08 -0.006569603 0 2109098 -0.0065696035 -0.0065696035 -1.315954e-07 -6.1437864e-07 2.471481e-07 -2.7555653e-08 -0.0065696035 0 Loop time of 43.7707 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656947495523 -0.00656960346982 -0.00656960347478 Force two-norm initial, final = 2.87084e-05 2.22736e-06 Force max component initial, final = 2.26831e-05 5.11525e-07 Final line search alpha, max atom move = 1 5.11525e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.305 | 39.305 | 39.305 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2844 | 1.2844 | 1.2844 | 0.0 | 2.93 Output | 0.040005 | 0.040005 | 0.040005 | 0.0 | 0.09 Modify | 0.063782 | 0.063782 | 0.063782 | 0.0 | 0.15 Other | | 3.077 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109098 -0.0065716259 -0.0065716259 -0.0027157215 0.0047952607 -0.0050116441 -0.0079307812 -0.0065716259 0 2109100 -0.0065716274 -0.0065716274 -0.0020360655 0.0045621633 -0.0041572016 -0.0065131581 -0.0065716274 0 2109200 -0.006571635 -0.006571635 -7.1100245e-07 1.1148016e-05 -1.0631777e-05 -2.6492461e-06 -0.006571635 0 2109300 -0.0065716384 -0.0065716384 -6.9559988e-07 -2.0683282e-06 5.2701805e-07 -5.454895e-07 -0.0065716384 0 2109400 -0.0065716417 -0.0065716417 -6.7402357e-07 -2.0557544e-06 5.5087571e-07 -5.1719202e-07 -0.0065716417 0 2109500 -0.0065716449 -0.0065716449 -6.5338041e-07 -2.0096933e-06 5.4078246e-07 -4.9123041e-07 -0.0065716449 0 2109600 -0.0065716479 -0.0065716479 -6.3364479e-07 -1.9648006e-06 5.3072724e-07 -4.6686105e-07 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-0.0065716712 0 2110600 -0.0065716734 -0.0065716734 -4.7712802e-07 -1.5776594e-06 4.3827106e-07 -2.9199574e-07 -0.0065716734 0 2110700 -0.0065716755 -0.0065716755 -4.6480387e-07 -1.5444224e-06 4.2986707e-07 -2.7985629e-07 -0.0065716755 0 2110800 -0.0065716776 -0.0065716776 -4.5297046e-07 -1.5120667e-06 4.2161739e-07 -2.6846209e-07 -0.0065716776 0 2110900 -0.0065716796 -0.0065716796 -4.4160415e-07 -1.4805666e-06 4.1352146e-07 -2.5776732e-07 -0.0065716796 0 2111000 -0.0065716815 -0.0065716815 -4.3068254e-07 -1.4498972e-06 4.0557852e-07 -2.4772896e-07 -0.0065716815 0 2111100 -0.0065716834 -0.0065716834 -4.2018445e-07 -1.4200344e-06 3.9778764e-07 -2.3830662e-07 -0.0065716834 0 2111200 -0.0065716853 -0.0065716853 -4.1008981e-07 -1.3909548e-06 3.9014772e-07 -2.2946235e-07 -0.0065716853 0 2111300 -0.0065716871 -0.0065716871 -4.0037963e-07 -1.3626358e-06 3.8265749e-07 -2.2116054e-07 -0.0065716871 0 2111400 -0.0065716888 -0.0065716888 -3.9103595e-07 -1.3350556e-06 3.7531554e-07 -2.1336778e-07 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-0.0065717602 -0.0065717602 -1.3184522e-07 -4.1649638e-07 1.0978269e-07 -8.8821956e-08 -0.0065717602 0 2118800 -0.0065717608 -0.0065717608 -1.3062269e-07 -4.1162304e-07 1.0832142e-07 -8.8566461e-08 -0.0065717608 0 2118900 -0.0065717614 -0.0065717614 -1.2942348e-07 -4.0684647e-07 1.0688987e-07 -8.8313859e-08 -0.0065717614 0 2119000 -0.006571762 -0.006571762 -1.2824696e-07 -4.0216427e-07 1.0548734e-07 -8.8063943e-08 -0.006571762 0 2119098 -0.0065717626 -0.0065717626 -1.2711538e-07 -3.9766505e-07 1.0414034e-07 -8.7821431e-08 -0.0065717626 0 Loop time of 43.8679 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657162594205 -0.00657176260225 -0.00657176260831 Force two-norm initial, final = 2.84487e-05 2.46254e-06 Force max component initial, final = 2.09297e-05 5.49505e-07 Final line search alpha, max atom move = 1 5.49505e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.46 | 39.46 | 39.46 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90162 | 0.90162 | 0.90162 | 0.0 | 2.06 Output | 0.023768 | 0.023768 | 0.023768 | 0.0 | 0.05 Modify | 0.031133 | 0.031133 | 0.031133 | 0.0 | 0.07 Other | | 3.451 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119098 -0.0065730393 -0.0065730393 -0.0016528814 0.0055631215 -0.0049247075 -0.0055970582 -0.0065730393 0 2119100 -0.0065730405 -0.0065730405 -0.0012394867 0.0051179342 -0.0042090984 -0.004627296 -0.0065730405 0 2119200 -0.0065730464 -0.0065730464 -4.3530041e-07 1.3368394e-05 -1.2528683e-05 -2.1456126e-06 -0.0065730464 0 2119300 -0.0065730487 -0.0065730487 -4.2878001e-07 -5.4035468e-07 -3.271485e-07 -4.1883684e-07 -0.0065730487 0 2119400 -0.0065730509 -0.0065730509 -4.1698724e-07 -5.6445395e-07 -2.8411543e-07 -4.0239233e-07 -0.0065730509 0 2119500 -0.006573053 -0.006573053 -4.0568928e-07 -5.5197365e-07 -2.7732005e-07 -3.8777414e-07 -0.006573053 0 2119600 -0.0065730551 -0.0065730551 -3.948781e-07 -5.3976983e-07 -2.708572e-07 -3.7400728e-07 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final = 1.47682e-05 5.12181e-07 Final line search alpha, max atom move = 1 5.12181e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.384 | 39.384 | 39.384 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1947 | 1.1947 | 1.1947 | 0.0 | 2.73 Output | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.05 Modify | 0.088232 | 0.088232 | 0.088232 | 0.0 | 0.20 Other | | 3.148 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129098 -0.0065737456 -0.0065737456 -0.00077328914 0.0049370425 -0.0052440882 -0.0020128218 -0.0065737456 0 2129100 -0.0065737463 -0.0065737463 -0.00058022538 0.0044798808 -0.0045734719 -0.0016470851 -0.0065737463 0 2129200 -0.0065737499 -0.0065737499 -1.7429482e-07 1.3151025e-05 -1.2779852e-05 -8.9405734e-07 -0.0065737499 0 2129300 -0.0065737508 -0.0065737508 -1.7444153e-07 2.2883804e-07 -5.8670544e-07 -1.654572e-07 -0.0065737508 0 2129400 -0.0065737517 -0.0065737517 -1.7155918e-07 1.8973266e-07 -5.4206922e-07 -1.6234099e-07 -0.0065737517 0 2129500 -0.0065737526 -0.0065737526 -1.6876925e-07 1.8585077e-07 -5.3190133e-07 -1.6025719e-07 -0.0065737526 0 2129600 -0.0065737535 -0.0065737535 -1.6607704e-07 1.8215563e-07 -5.2209579e-07 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-0.0065738088 -7.6076856e-08 4.577894e-08 -1.6775114e-07 -1.0625837e-07 -0.0065738088 0 2138800 -0.0065738092 -0.0065738092 -7.5704014e-08 4.5306844e-08 -1.6645714e-07 -1.0596175e-07 -0.0065738092 0 2138900 -0.0065738097 -0.0065738097 -7.533584e-08 4.4843397e-08 -1.6518463e-07 -1.0566629e-07 -0.0065738097 0 2139000 -0.0065738101 -0.0065738101 -7.4972226e-08 4.4388431e-08 -1.6393312e-07 -1.0537198e-07 -0.0065738101 0 2139098 -0.0065738106 -0.0065738106 -7.462024e-08 4.3950547e-08 -1.6272657e-07 -1.050847e-07 -0.0065738106 0 Loop time of 44.9569 on 1 procs for 10000 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657374561978 -0.00657381058551 -0.00657381059009 Force two-norm initial, final = 1.99675e-05 2.14082e-06 Force max component initial, final = 1.38353e-05 3.99421e-07 Final line search alpha, max atom move = 1 3.99421e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.095 | 41.095 | 41.095 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81133 | 0.81133 | 0.81133 | 0.0 | 1.80 Output | 0.019641 | 0.019641 | 0.019641 | 0.0 | 0.04 Modify | 0.092574 | 0.092574 | 0.092574 | 0.0 | 0.21 Other | | 2.938 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139098 -0.0065729975 -0.0065729975 0.001098035 0.0048196132 -0.0047894867 0.0032639785 -0.0065729975 0 2139100 -0.0065729982 -0.0065729982 0.00082114401 0.0041618685 -0.0043756234 0.002677187 -0.0065729982 0 2139200 -0.0065730013 -0.0065730013 -2.7675871e-08 1.0844333e-05 -1.1239693e-05 3.123326e-07 -0.0065730013 0 2139300 -0.0065730019 -0.0065730019 -2.8979847e-08 -4.0090725e-07 5.8656884e-07 -2.7260113e-07 -0.0065730019 0 2139400 -0.0065730025 -0.0065730025 -2.8547012e-08 -4.1815133e-07 5.9635977e-07 -2.6384947e-07 -0.0065730025 0 2139500 -0.0065730031 -0.0065730031 -2.8178949e-08 -4.0409232e-07 5.7566273e-07 -2.5610725e-07 -0.0065730031 0 2139600 -0.0065730036 -0.0065730036 -2.7873087e-08 -3.904088e-07 5.5552117e-07 -2.4873164e-07 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2145100 -0.006573024 -0.006573024 -3.5367533e-08 -4.2956851e-08 3.204712e-08 -9.5192869e-08 -0.006573024 0 2145200 -0.0065730243 -0.0065730243 -3.5485714e-08 -4.0605582e-08 2.8454433e-08 -9.4305992e-08 -0.0065730243 0 2145300 -0.0065730246 -0.0065730246 -3.5599681e-08 -3.8324208e-08 2.4969278e-08 -9.3444114e-08 -0.0065730246 0 2145400 -0.0065730249 -0.0065730249 -3.5709487e-08 -3.6110594e-08 2.1588419e-08 -9.2606286e-08 -0.0065730249 0 2145500 -0.0065730252 -0.0065730252 -3.5815178e-08 -3.3962647e-08 1.830873e-08 -9.1791617e-08 -0.0065730252 0 2145600 -0.0065730255 -0.0065730255 -3.591683e-08 -3.1878384e-08 1.5127159e-08 -9.0999265e-08 -0.0065730255 0 2145700 -0.0065730258 -0.0065730258 -3.6014488e-08 -2.9855851e-08 1.2040775e-08 -9.0228388e-08 -0.0065730258 0 2145800 -0.006573026 -0.006573026 -3.610821e-08 -2.789317e-08 9.0467461e-09 -8.9478207e-08 -0.006573026 0 2145900 -0.0065730263 -0.0065730263 -3.6198079e-08 -2.5988537e-08 6.142284e-09 -8.8747982e-08 -0.0065730263 0 2146000 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-0.0065730341 -0.0065730341 -3.7423858e-08 9.616475e-09 -4.7738531e-08 -7.414952e-08 -0.0065730341 0 2148800 -0.0065730344 -0.0065730344 -3.7431114e-08 1.04189e-08 -4.8934556e-08 -7.3777685e-08 -0.0065730344 0 2148900 -0.0065730346 -0.0065730346 -3.7436457e-08 1.1197767e-08 -5.0093972e-08 -7.3413165e-08 -0.0065730346 0 2149000 -0.0065730349 -0.0065730349 -3.7439925e-08 1.195377e-08 -5.1217817e-08 -7.3055729e-08 -0.0065730349 0 2149098 -0.0065730351 -0.0065730351 -3.7441574e-08 1.2673096e-08 -5.2285682e-08 -7.2712137e-08 -0.0065730351 0 Loop time of 46.7375 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657299746726 -0.00657303514137 -0.00657303514401 Force two-norm initial, final = 2.00445e-05 1.62582e-06 Force max component initial, final = 1.27147e-05 2.91824e-07 Final line search alpha, max atom move = 1 2.91824e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.443 | 42.443 | 42.443 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99463 | 0.99463 | 0.99463 | 0.0 | 2.13 Output | 0.003284 | 0.003284 | 0.003284 | 0.0 | 0.01 Modify | 0.011347 | 0.011347 | 0.011347 | 0.0 | 0.02 Other | | 3.285 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2149098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149098 -0.0065706958 -0.0065706958 0.0030792788 0.0040419283 -0.004242094 0.0094380019 -0.0065706958 0 2149100 -0.0065706974 -0.0065706974 0.0023041305 0.0032504943 -0.004095717 0.0077576141 -0.0065706974 0 2149200 -0.0065707048 -0.0065707048 -7.5213101e-08 5.9401411e-06 -6.8439064e-06 6.7812595e-07 -0.0065707048 0 2149300 -0.0065707078 -0.0065707078 -6.5966483e-08 -2.3227719e-06 3.6769928e-06 -1.5521203e-06 -0.0065707078 0 2149400 -0.0065707107 -0.0065707107 -5.5032644e-08 -2.2755144e-06 3.5955603e-06 -1.4851438e-06 -0.0065707107 0 2149500 -0.0065707135 -0.0065707135 -4.5022931e-08 -2.205554e-06 3.4920923e-06 -1.421607e-06 -0.0065707135 0 2149600 -0.0065707161 -0.0065707161 -3.5867969e-08 -2.1380278e-06 3.39183e-06 -1.3614061e-06 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2158800 -0.0065707768 -0.0065707768 5.1227651e-09 -2.0860671e-07 3.3710174e-07 -1.1312673e-07 -0.0065707768 0 2158900 -0.006570777 -0.006570777 4.7474831e-09 -2.0433975e-07 3.2994554e-07 -1.1136334e-07 -0.006570777 0 2159000 -0.0065707771 -0.0065707771 4.3798489e-09 -2.0017547e-07 3.2296033e-07 -1.0964531e-07 -0.0065707771 0 2159098 -0.0065707773 -0.0065707773 4.0268473e-09 -1.9619131e-07 3.1627615e-07 -1.080043e-07 -0.0065707773 0 Loop time of 46.8104 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657069579465 -0.006570777313 -0.00657077731481 Force two-norm initial, final = 2.98838e-05 1.34657e-06 Force max component initial, final = 2.49001e-05 2.22475e-07 Final line search alpha, max atom move = 1 2.22475e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.262 | 42.262 | 42.262 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2315 | 1.2315 | 1.2315 | 0.0 | 2.63 Output | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.05 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.28 Other | | 3.161 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159098 -0.0065669296 -0.0065669296 0.0050404974 0.0028935391 -0.0034708943 0.015698847 -0.0065669296 0 2159100 -0.006566933 -0.006566933 0.0037717951 0.0020143132 -0.003609711 0.012910783 -0.006566933 0 2159200 -0.0065669505 -0.0065669505 -2.1742994e-07 1.7751681e-07 -1.0802808e-07 -7.2177854e-07 -0.0065669505 0 2159300 -0.0065669594 -0.0065669594 -1.8869681e-07 -4.3230717e-06 8.3305405e-06 -4.5735593e-06 -0.0065669594 0 2159400 -0.0065669679 -0.0065669679 -1.5584449e-07 -4.1978557e-06 8.1020013e-06 -4.3716791e-06 -0.0065669679 0 2159500 -0.0065669758 -0.0065669758 -1.2580219e-07 -4.061495e-06 7.8638854e-06 -4.179797e-06 -0.0065669758 0 2159600 -0.0065669834 -0.0065669834 -9.8353356e-08 -3.9305273e-06 7.6338111e-06 -3.9983439e-06 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-6.1434078e-07 1.2840489e-06 -4.4610138e-07 -0.0065671403 0 2167000 -0.0065671408 -0.0065671408 7.3252169e-08 -6.0252499e-07 1.2595254e-06 -4.3724387e-07 -0.0065671408 0 2167100 -0.0065671413 -0.0065671413 7.1991468e-08 -5.9101648e-07 1.2356287e-06 -4.2863778e-07 -0.0065671413 0 2167200 -0.0065671419 -0.0065671419 7.0753383e-08 -5.7980572e-07 1.21234e-06 -4.2027411e-07 -0.0065671419 0 2167300 -0.0065671424 -0.0065671424 6.9537803e-08 -5.6888348e-07 1.1896411e-06 -4.1214421e-07 -0.0065671424 0 2167400 -0.0065671429 -0.0065671429 6.8344548e-08 -5.5824096e-07 1.1675144e-06 -4.0423983e-07 -0.0065671429 0 2167500 -0.0065671433 -0.0065671433 6.7173451e-08 -5.4786954e-07 1.1459429e-06 -3.9655304e-07 -0.0065671433 0 2167600 -0.0065671438 -0.0065671438 6.6024309e-08 -5.3776098e-07 1.1249102e-06 -3.8907627e-07 -0.0065671438 0 2167700 -0.0065671443 -0.0065671443 6.4896882e-08 -5.2790728e-07 1.1044002e-06 -3.8180225e-07 -0.0065671443 0 2167800 -0.0065671447 -0.0065671447 6.3790948e-08 -5.1830072e-07 1.0843976e-06 -3.74724e-07 -0.0065671447 0 2167900 -0.0065671452 -0.0065671452 6.2706224e-08 -5.0893388e-07 1.0648874e-06 -3.6783485e-07 -0.0065671452 0 2168000 -0.0065671456 -0.0065671456 6.1642445e-08 -4.9979954e-07 1.0458553e-06 -3.6112842e-07 -0.0065671456 0 2168100 -0.0065671461 -0.0065671461 6.0599336e-08 -4.9089076e-07 1.0272873e-06 -3.545985e-07 -0.0065671461 0 2168200 -0.0065671465 -0.0065671465 5.957659e-08 -4.822008e-07 1.0091698e-06 -3.4823925e-07 -0.0065671465 0 2168300 -0.0065671469 -0.0065671469 5.8573892e-08 -4.7372321e-07 9.9148987e-07 -3.4204498e-07 -0.0065671469 0 2168400 -0.0065671473 -0.0065671473 5.7590945e-08 -4.6545169e-07 9.7423478e-07 -3.3601026e-07 -0.0065671473 0 2168500 -0.0065671477 -0.0065671477 5.6627427e-08 -4.5738017e-07 9.5739231e-07 -3.3012986e-07 -0.0065671477 0 2168600 -0.0065671481 -0.0065671481 5.5683019e-08 -4.4950279e-07 9.409506e-07 -3.2439876e-07 -0.0065671481 0 2168700 -0.0065671485 -0.0065671485 5.475739e-08 -4.4181387e-07 9.2489818e-07 -3.1881214e-07 -0.0065671485 0 2168800 -0.0065671489 -0.0065671489 5.3850202e-08 -4.3430796e-07 9.0922394e-07 -3.1336537e-07 -0.0065671489 0 2168900 -0.0065671493 -0.0065671493 5.2961135e-08 -4.2697974e-07 8.9391713e-07 -3.0805398e-07 -0.0065671493 0 2169000 -0.0065671496 -0.0065671496 5.2089849e-08 -4.1982408e-07 8.7896732e-07 -3.028737e-07 -0.0065671496 0 2169098 -0.00656715 -0.00656715 5.1252916e-08 -4.1297418e-07 8.6465318e-07 -2.9792024e-07 -0.00656715 0 Loop time of 45.6741 on 1 procs for 10000 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656692960621 -0.00656714999438 -0.006567149998 Force two-norm initial, final = 4.42444e-05 1.90244e-06 Force max component initial, final = 4.14255e-05 4.40205e-07 Final line search alpha, max atom move = 1 4.40205e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.302 | 41.302 | 41.302 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1276 | 1.1276 | 1.1276 | 0.0 | 2.47 Output | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.05 Modify | 0.027248 | 0.027248 | 0.027248 | 0.0 | 0.06 Other | | 3.193 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169098 -0.0065620786 -0.0065620786 0.0066625971 0.0015512645 -0.0026136951 0.021050222 -0.0065620786 0 2169100 -0.0065620845 -0.0065620845 0.0049859792 0.00064907974 -0.0030072752 0.017316133 -0.0065620845 0 2169200 -0.0065621152 -0.0065621152 -2.3980101e-07 -4.1038271e-06 7.2977083e-06 -3.9132842e-06 -0.0065621152 0 2169300 -0.0065621319 -0.0065621319 -1.9384222e-07 -4.8412806e-06 1.3286121e-05 -9.0263675e-06 -0.0065621319 0 2169400 -0.0065621477 -0.0065621477 -1.3868362e-07 -4.6774321e-06 1.2887513e-05 -8.626132e-06 -0.0065621477 0 2169500 -0.0065621626 -0.0065621626 -8.8669762e-08 -4.5132075e-06 1.2493607e-05 -8.2464088e-06 -0.0065621626 0 2169600 -0.0065621767 -0.0065621767 -4.3384258e-08 -4.3562918e-06 1.2113992e-05 -7.8878534e-06 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-0.0065624682 0 2176100 -0.0065624696 -0.0065624696 1.679547e-07 -7.785397e-07 2.3949646e-06 -1.1125608e-06 -0.0065624696 0 2176200 -0.006562471 -0.006562471 1.6507222e-07 -7.6343745e-07 2.349098e-06 -1.0904439e-06 -0.006562471 0 2176300 -0.0065624724 -0.0065624724 1.622442e-07 -7.4875249e-07 2.3044661e-06 -1.068981e-06 -0.0065624724 0 2176400 -0.0065624737 -0.0065624737 1.5947047e-07 -7.3447081e-07 2.2610296e-06 -1.0481473e-06 -0.0065624737 0 2176500 -0.006562475 -0.006562475 1.5675076e-07 -7.2057895e-07 2.2187504e-06 -1.0279192e-06 -0.006562475 0 2176600 -0.0065624763 -0.0065624763 1.5408474e-07 -7.0706396e-07 2.177592e-06 -1.0082738e-06 -0.0065624763 0 2176700 -0.0065624775 -0.0065624775 1.5147198e-07 -6.9391338e-07 2.1375191e-06 -9.8918975e-07 -0.0065624775 0 2176800 -0.0065624788 -0.0065624788 1.4891197e-07 -6.8111525e-07 2.0984974e-06 -9.7064626e-07 -0.0065624788 0 2176900 -0.00656248 -0.00656248 1.4640417e-07 -6.68658e-07 2.0604941e-06 -9.5262361e-07 -0.00656248 0 2177000 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-0.006562491 1.2404704e-07 -5.6058556e-07 1.7299949e-06 -7.9726818e-07 -0.006562491 0 2178000 -0.006562492 -0.006562492 1.2206637e-07 -5.5122886e-07 1.7013194e-06 -7.8389143e-07 -0.006562492 0 2178100 -0.006562493 -0.006562493 1.2012878e-07 -5.4210375e-07 1.6733453e-06 -7.7085524e-07 -0.006562493 0 2178200 -0.0065624939 -0.0065624939 1.1823341e-07 -5.3320312e-07 1.6460517e-06 -7.5814837e-07 -0.0065624939 0 2178300 -0.0065624949 -0.0065624949 1.1637942e-07 -5.245201e-07 1.6194183e-06 -7.4575993e-07 -0.0065624949 0 2178400 -0.0065624958 -0.0065624958 1.1456594e-07 -5.1604808e-07 1.5934254e-06 -7.3367955e-07 -0.0065624958 0 2178500 -0.0065624967 -0.0065624967 1.1279213e-07 -5.0778065e-07 1.5680543e-06 -7.2189722e-07 -0.0065624967 0 2178600 -0.0065624976 -0.0065624976 1.1105716e-07 -4.9971167e-07 1.5432865e-06 -7.1040332e-07 -0.0065624976 0 2178700 -0.0065624985 -0.0065624985 1.0936019e-07 -4.9183516e-07 1.5191044e-06 -6.9918866e-07 -0.0065624985 0 2178800 -0.0065624994 -0.0065624994 1.077004e-07 -4.8414536e-07 1.4954909e-06 -6.8824432e-07 -0.0065624994 0 2178900 -0.0065625003 -0.0065625003 1.0607695e-07 -4.7663676e-07 1.4724294e-06 -6.7756181e-07 -0.0065625003 0 2179000 -0.0065625012 -0.0065625012 1.0448905e-07 -4.6930396e-07 1.449904e-06 -6.6713288e-07 -0.0065625012 0 2179098 -0.006562502 -0.006562502 1.0296662e-07 -4.622834e-07 1.4283342e-06 -6.5715095e-07 -0.006562502 0 Loop time of 43.9436 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656207861246 -0.00656250196822 -0.00656250197659 Force two-norm initial, final = 5.77714e-05 2.89366e-06 Force max component initial, final = 5.55632e-05 7.43505e-07 Final line search alpha, max atom move = 1 7.43505e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.608 | 39.608 | 39.608 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2682 | 1.2682 | 1.2682 | 0.0 | 2.89 Output | 0.040008 | 0.040008 | 0.040008 | 0.0 | 0.09 Modify | 0.047457 | 0.047457 | 0.047457 | 0.0 | 0.11 Other | | 2.98 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179098 -0.0065567857 -0.0065567857 0.0075532327 6.6312e-05 -0.0020904998 0.024683886 -0.0065567857 0 2179100 -0.0065567937 -0.0065567937 0.0056535111 -0.00074916975 -0.0026150984 0.020324801 -0.0065567937 0 2179200 -0.0065568363 -0.0065568363 2.1418776e-08 -5.4275512e-06 1.3326305e-05 -7.8344973e-06 -0.0065568363 0 2179300 -0.0065568598 -0.0065568598 6.9733642e-08 -3.1938511e-06 1.7100224e-05 -1.3697172e-05 -0.0065568598 0 2179400 -0.0065568819 -0.0065568819 1.3384587e-07 -3.0663575e-06 1.6560296e-05 -1.3092401e-05 -0.0065568819 0 2179500 -0.0065569029 -0.0065569029 1.9112002e-07 -2.9446233e-06 1.6037524e-05 -1.2519541e-05 -0.0065569029 0 2179600 -0.0065569227 -0.0065569227 2.4214375e-07 -2.829204e-06 1.553473e-05 -1.1979095e-05 -0.0065569227 0 2179700 -0.0065569415 -0.0065569415 2.8746306e-07 -2.7197158e-06 1.5051052e-05 -1.1468947e-05 -0.0065569415 0 2179800 -0.0065569593 -0.0065569593 3.2757867e-07 -2.6157968e-06 1.4585667e-05 -1.0987135e-05 -0.0065569593 0 2179900 -0.0065569762 -0.0065569762 3.6294973e-07 -2.5171097e-06 1.4137791e-05 -1.0531832e-05 -0.0065569762 0 2180000 -0.0065569922 -0.0065569922 3.9399733e-07 -2.4233406e-06 1.3706677e-05 -1.0101344e-05 -0.0065569922 0 2180100 -0.0065570075 -0.0065570075 4.2110752e-07 -2.3341969e-06 1.3291615e-05 -9.6940951e-06 -0.0065570075 0 2180200 -0.0065570219 -0.0065570219 4.4463429e-07 -2.2494055e-06 1.2891928e-05 -9.3086198e-06 -0.0065570219 0 2180300 -0.0065570357 -0.0065570357 4.6490214e-07 -2.1687119e-06 1.2506973e-05 -8.943555e-06 -0.0065570357 0 2180400 -0.0065570488 -0.0065570488 4.8220855e-07 -2.0918785e-06 1.2136136e-05 -8.5976317e-06 -0.0065570488 0 2180500 -0.0065570613 -0.0065570613 4.9682614e-07 -2.0186834e-06 1.177883e-05 -8.2696687e-06 -0.0065570613 0 2180600 -0.0065570732 -0.0065570732 5.0900474e-07 -1.9489191e-06 1.1434499e-05 -7.9585656e-06 -0.0065570732 0 2180700 -0.0065570846 -0.0065570846 5.1897326e-07 -1.8823918e-06 1.1102609e-05 -7.6632972e-06 -0.0065570846 0 2180800 -0.0065570955 -0.0065570955 5.2694137e-07 -1.8189202e-06 1.0782652e-05 -7.3829075e-06 -0.0065570955 0 2180900 -0.0065571058 -0.0065571058 5.3310111e-07 -1.7583347e-06 1.0474143e-05 -7.1165051e-06 -0.0065571058 0 2181000 -0.0065571158 -0.0065571158 5.3762831e-07 -1.7004764e-06 1.017662e-05 -6.8632583e-06 -0.0065571158 0 2181100 -0.0065571253 -0.0065571253 5.4068391e-07 -1.6451965e-06 9.8896392e-06 -6.622391e-06 -0.0065571253 0 2181200 -0.0065571344 -0.0065571344 5.4241519e-07 -1.5923556e-06 9.6127792e-06 -6.3931781e-06 -0.0065571344 0 2181300 -0.0065571432 -0.0065571432 5.4295687e-07 -1.5418229e-06 9.3456362e-06 -6.1749426e-06 -0.0065571432 0 2181400 -0.0065571515 -0.0065571515 5.4243216e-07 -1.4934759e-06 9.0878241e-06 -5.9670517e-06 -0.0065571515 0 2181500 -0.0065571596 -0.0065571596 5.4095368e-07 -1.4471993e-06 8.8389741e-06 -5.7689138e-06 -0.0065571596 0 2181600 -0.0065571673 -0.0065571673 5.3862433e-07 -1.4028851e-06 8.5987335e-06 -5.5799754e-06 -0.0065571673 0 2181700 -0.0065571748 -0.0065571748 5.3553812e-07 -1.3604318e-06 8.366765e-06 -5.3997189e-06 -0.0065571748 0 2181800 -0.006557182 -0.006557182 5.3178081e-07 -1.3197439e-06 8.1427457e-06 -5.2276594e-06 -0.006557182 0 2181900 -0.0065571889 -0.0065571889 5.2743069e-07 -1.2807316e-06 7.9263667e-06 -5.063343e-06 -0.0065571889 0 2182000 -0.0065571955 -0.0065571955 5.2255913e-07 -1.2433106e-06 7.7173325e-06 -4.9063446e-06 -0.0065571955 0 2182100 -0.0065572019 -0.0065572019 5.1723118e-07 -1.2074013e-06 7.51536e-06 -4.7562653e-06 -0.0065572019 0 2182200 -0.0065572081 -0.0065572081 5.1150605e-07 -1.1729288e-06 7.3201783e-06 -4.6127314e-06 -0.0065572081 0 2182300 -0.0065572141 -0.0065572141 5.0543764e-07 -1.1398226e-06 7.1315277e-06 -4.4753922e-06 -0.0065572141 0 2182400 -0.0065572199 -0.0065572199 4.9907495e-07 -1.1080163e-06 6.9491598e-06 -4.3439186e-06 -0.0065572199 0 2182500 -0.0065572255 -0.0065572255 4.9246248e-07 -1.0774471e-06 6.7728362e-06 -4.2180016e-06 -0.0065572255 0 2182600 -0.0065572309 -0.0065572309 4.8564062e-07 -1.048056e-06 6.6023288e-06 -4.0973509e-06 -0.0065572309 0 2182700 -0.0065572362 -0.0065572362 4.7864599e-07 -1.0197869e-06 6.4374187e-06 -3.9816938e-06 -0.0065572362 0 2182800 -0.0065572412 -0.0065572412 4.7151175e-07 -9.9258725e-07 6.2778963e-06 -3.8707738e-06 -0.0065572412 0 2182900 -0.0065572462 -0.0065572462 4.6426788e-07 -9.6640716e-07 6.1235606e-06 -3.7643498e-06 -0.0065572462 0 2183000 -0.0065572509 -0.0065572509 4.5694147e-07 -9.4119951e-07 5.9742186e-06 -3.6621947e-06 -0.0065572509 0 2183100 -0.0065572556 -0.0065572556 4.4955693e-07 -9.1691977e-07 5.8296854e-06 -3.5640949e-06 -0.0065572556 0 2183200 -0.0065572601 -0.0065572601 4.4213626e-07 -8.9352577e-07 5.6897837e-06 -3.4698492e-06 -0.0065572601 0 2183300 -0.0065572645 -0.0065572645 4.3469919e-07 -8.7097764e-07 5.5543432e-06 -3.379268e-06 -0.0065572645 0 2183400 -0.0065572687 -0.0065572687 4.2726343e-07 -8.4923759e-07 5.4232006e-06 -3.2921727e-06 -0.0065572687 0 2183500 -0.0065572729 -0.0065572729 4.1984485e-07 -8.2826981e-07 5.2961991e-06 -3.2083947e-06 -0.0065572729 0 2183600 -0.0065572769 -0.0065572769 4.1245758e-07 -8.080404e-07 5.1731883e-06 -3.1277751e-06 -0.0065572769 0 2183700 -0.0065572808 -0.0065572808 4.051142e-07 -7.8851716e-07 5.0540236e-06 -3.0501639e-06 -0.0065572808 0 2183800 -0.0065572847 -0.0065572847 3.9782587e-07 -7.6966959e-07 4.9385664e-06 -2.9754192e-06 -0.0065572847 0 2183900 -0.0065572884 -0.0065572884 3.9060245e-07 -7.5146872e-07 4.8266835e-06 -2.9034074e-06 -0.0065572884 0 2184000 -0.006557292 -0.006557292 3.8345262e-07 -7.3388706e-07 4.7182469e-06 -2.834002e-06 -0.006557292 0 2184100 -0.0065572956 -0.0065572956 3.7638397e-07 -7.1689848e-07 4.6131338e-06 -2.7670834e-06 -0.0065572956 0 2184200 -0.006557299 -0.006557299 3.6940311e-07 -7.0047817e-07 4.5112259e-06 -2.7025384e-06 -0.006557299 0 2184300 -0.0065573024 -0.0065573024 3.6251575e-07 -6.8460252e-07 4.4124099e-06 -2.6402601e-06 -0.0065573024 0 2184400 -0.0065573057 -0.0065573057 3.5572681e-07 -6.6924912e-07 4.3165767e-06 -2.5801472e-06 -0.0065573057 0 2184500 -0.006557309 -0.006557309 3.4904043e-07 -6.5439661e-07 4.2236216e-06 -2.5221037e-06 -0.006557309 0 2184600 -0.0065573121 -0.0065573121 3.4246012e-07 -6.4002467e-07 4.1334437e-06 -2.4660387e-06 -0.0065573121 0 2184700 -0.0065573152 -0.0065573152 3.3598874e-07 -6.2611396e-07 4.0459462e-06 -2.411866e-06 -0.0065573152 0 2184800 -0.0065573183 -0.0065573183 3.2962863e-07 -6.1264606e-07 3.9610359e-06 -2.3595039e-06 -0.0065573183 0 2184900 -0.0065573212 -0.0065573212 3.2338162e-07 -5.9960341e-07 3.8786233e-06 -2.308875e-06 -0.0065573212 0 2185000 -0.0065573241 -0.0065573241 3.1724909e-07 -5.8696928e-07 3.7986222e-06 -2.2599057e-06 -0.0065573241 0 2185100 -0.006557327 -0.006557327 3.1123202e-07 -5.7472771e-07 3.7209498e-06 -2.2125261e-06 -0.006557327 0 2185200 -0.0065573297 -0.0065573297 3.0533102e-07 -5.6286349e-07 3.6455264e-06 -2.1666698e-06 -0.0065573297 0 2185300 -0.0065573325 -0.0065573325 2.9954635e-07 -5.5136209e-07 3.5722751e-06 -2.122274e-06 -0.0065573325 0 2185400 -0.0065573351 -0.0065573351 2.9387802e-07 -5.4020964e-07 3.5011223e-06 -2.0792786e-06 -0.0065573351 0 2185500 -0.0065573378 -0.0065573378 2.8832573e-07 -5.2939292e-07 3.4319968e-06 -2.0376267e-06 -0.0065573378 0 2185600 -0.0065573403 -0.0065573403 2.82889e-07 -5.1889924e-07 3.3648303e-06 -1.997264e-06 -0.0065573403 0 2185700 -0.0065573429 -0.0065573429 2.7756707e-07 -5.0871657e-07 3.2995569e-06 -1.9581391e-06 -0.0065573429 0 2185800 -0.0065573453 -0.0065573453 2.7235907e-07 -4.9883332e-07 3.2361133e-06 -1.9202028e-06 -0.0065573453 0 2185900 -0.0065573478 -0.0065573478 2.6726391e-07 -4.8923847e-07 3.1744385e-06 -1.8834083e-06 -0.0065573478 0 2186000 -0.0065573502 -0.0065573502 2.6228037e-07 -4.7992145e-07 3.1144736e-06 -1.847711e-06 -0.0065573502 0 2186100 -0.0065573525 -0.0065573525 2.5740712e-07 -4.7087214e-07 3.0561621e-06 -1.8130685e-06 -0.0065573525 0 2186200 -0.0065573548 -0.0065573548 2.5264272e-07 -4.6208087e-07 2.9994494e-06 -1.7794404e-06 -0.0065573548 0 2186300 -0.0065573571 -0.0065573571 2.4798561e-07 -4.5353839e-07 2.944283e-06 -1.7467878e-06 -0.0065573571 0 2186400 -0.0065573593 -0.0065573593 2.4343417e-07 -4.4523582e-07 2.8906124e-06 -1.715074e-06 -0.0065573593 0 2186500 -0.0065573615 -0.0065573615 2.3898671e-07 -4.3716467e-07 2.8383887e-06 -1.6842639e-06 -0.0065573615 0 2186600 -0.0065573637 -0.0065573637 2.3464148e-07 -4.2931679e-07 2.787565e-06 -1.6543237e-06 -0.0065573637 0 2186700 -0.0065573658 -0.0065573658 2.3039669e-07 -4.2168436e-07 2.7380959e-06 -1.6252215e-06 -0.0065573658 0 2186800 -0.0065573679 -0.0065573679 2.2625049e-07 -4.1425993e-07 2.6899379e-06 -1.5969265e-06 -0.0065573679 0 2186900 -0.0065573699 -0.0065573699 2.2220102e-07 -4.070363e-07 2.6430488e-06 -1.5694094e-06 -0.0065573699 0 2187000 -0.006557372 -0.006557372 2.1824639e-07 -4.000066e-07 2.597388e-06 -1.5426423e-06 -0.006557372 0 2187100 -0.006557374 -0.006557374 2.1438471e-07 -3.9316421e-07 2.5529165e-06 -1.5165982e-06 -0.006557374 0 2187200 -0.0065573759 -0.0065573759 2.1061406e-07 -3.8650279e-07 2.5095965e-06 -1.4912515e-06 -0.0065573759 0 2187300 -0.0065573778 -0.0065573778 2.0693252e-07 -3.8001627e-07 2.4673916e-06 -1.4665777e-06 -0.0065573778 0 2187400 -0.0065573798 -0.0065573798 2.0333818e-07 -3.7369877e-07 2.4262666e-06 -1.4425533e-06 -0.0065573798 0 2187500 -0.0065573816 -0.0065573816 1.9982913e-07 -3.675447e-07 2.3861878e-06 -1.4191557e-06 -0.0065573816 0 2187600 -0.0065573835 -0.0065573835 1.9640347e-07 -3.6154865e-07 2.3471225e-06 -1.3963634e-06 -0.0065573835 0 2187700 -0.0065573853 -0.0065573853 1.9305931e-07 -3.5570545e-07 2.3090391e-06 -1.3741557e-06 -0.0065573853 0 2187800 -0.0065573871 -0.0065573871 1.8979479e-07 -3.5001009e-07 2.2719072e-06 -1.3525128e-06 -0.0065573871 0 2187900 -0.0065573889 -0.0065573889 1.8660805e-07 -3.4445779e-07 2.2356975e-06 -1.3314156e-06 -0.0065573889 0 2188000 -0.0065573906 -0.0065573906 1.8349726e-07 -3.3904394e-07 2.2003816e-06 -1.3108459e-06 -0.0065573906 0 2188100 -0.0065573923 -0.0065573923 1.8046061e-07 -3.3376409e-07 2.1659322e-06 -1.2907863e-06 -0.0065573923 0 2188200 -0.006557394 -0.006557394 1.7749631e-07 -3.28614e-07 2.1323228e-06 -1.2712199e-06 -0.006557394 0 2188300 -0.0065573957 -0.0065573957 1.7460263e-07 -3.2358953e-07 2.099528e-06 -1.2521306e-06 -0.0065573957 0 2188400 -0.0065573973 -0.0065573973 1.7177781e-07 -3.1868676e-07 2.0675231e-06 -1.2335029e-06 -0.0065573973 0 2188500 -0.006557399 -0.006557399 1.6902017e-07 -3.1390185e-07 2.0362844e-06 -1.215322e-06 -0.006557399 0 2188600 -0.0065574006 -0.0065574006 1.6632802e-07 -3.0923116e-07 2.0057888e-06 -1.1975736e-06 -0.0065574006 0 2188700 -0.0065574022 -0.0065574022 1.6369973e-07 -3.0467114e-07 1.9760142e-06 -1.1802439e-06 -0.0065574022 0 2188800 -0.0065574037 -0.0065574037 1.6113371e-07 -3.002184e-07 1.9469392e-06 -1.1633197e-06 -0.0065574037 0 2188900 -0.0065574053 -0.0065574053 1.5862835e-07 -2.9586965e-07 1.918543e-06 -1.1467883e-06 -0.0065574053 0 2189000 -0.0065574068 -0.0065574068 1.5618212e-07 -2.9162175e-07 1.8908056e-06 -1.1306375e-06 -0.0065574068 0 2189098 -0.0065574083 -0.0065574083 1.5384074e-07 -2.8755369e-07 1.8642436e-06 -1.1151677e-06 -0.0065574083 0 Loop time of 44.0062 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655678570462 -0.00655740826454 -0.00655740827952 Force two-norm initial, final = 6.73889e-05 3.87004e-06 Force max component initial, final = 6.51809e-05 9.89734e-07 Final line search alpha, max atom move = 1 9.89734e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.392 | 39.392 | 39.392 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1137 | 1.1137 | 1.1137 | 0.0 | 2.53 Output | 0.019822 | 0.019822 | 0.019822 | 0.0 | 0.05 Modify | 0.027013 | 0.027013 | 0.027013 | 0.0 | 0.06 Other | | 3.454 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2189098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189098 -0.006551303 -0.006551303 0.0081853313 -0.00086203538 -0.0011747086 0.026592738 -0.006551303 0 2189100 -0.0065513123 -0.0065513123 0.006128623 -0.0016335761 -0.0018631566 0.021882602 -0.0065513123 0 2189200 -0.0065513619 -0.0065513619 5.2894317e-07 -4.4015428e-06 1.7391279e-05 -1.1402906e-05 -0.0065513619 0 2189300 -0.0065513895 -0.0065513895 5.6346434e-07 -2.0100887e-08 1.9138523e-05 -1.742803e-05 -0.0065513895 0 2189400 -0.0065514157 -0.0065514157 6.1979285e-07 1.0444131e-08 1.8516203e-05 -1.6667269e-05 -0.0065514157 0 2189500 -0.0065514404 -0.0065514404 6.68791e-07 3.3543143e-08 1.7920147e-05 -1.5947317e-05 -0.0065514404 0 2189600 -0.0065514638 -0.0065514638 7.1113099e-07 5.4090352e-08 1.7347615e-05 -1.5268312e-05 -0.0065514638 0 2189700 -0.006551486 -0.006551486 7.4743902e-07 7.2324741e-08 1.679754e-05 -1.4627548e-05 -0.006551486 0 2189800 -0.0065515071 -0.0065515071 7.7828688e-07 8.8456119e-08 1.6268917e-05 -1.4022513e-05 -0.0065515071 0 2189900 -0.0065515271 -0.0065515271 8.0419663e-07 1.0267614e-07 1.5760793e-05 -1.3450879e-05 -0.0065515271 0 2190000 -0.0065515461 -0.0065515461 8.2564489e-07 1.1515993e-07 1.5272262e-05 -1.2910487e-05 -0.0065515461 0 2190100 -0.0065515642 -0.0065515642 8.4306667e-07 1.2606748e-07 1.4802464e-05 -1.2399332e-05 -0.0065515642 0 2190200 -0.0065515814 -0.0065515814 8.5685896e-07 1.355449e-07 1.4350582e-05 -1.191555e-05 -0.0065515814 0 2190300 -0.0065515978 -0.0065515978 8.6738398e-07 1.4372571e-07 1.3915838e-05 -1.1457412e-05 -0.0065515978 0 2190400 -0.0065516135 -0.0065516135 8.7497215e-07 1.5073188e-07 1.3497494e-05 -1.1023309e-05 -0.0065516135 0 2190500 -0.0065516284 -0.0065516284 8.7992476e-07 1.5667475e-07 1.3094846e-05 -1.0611746e-05 -0.0065516284 0 2190600 -0.0065516427 -0.0065516427 8.8251653e-07 1.6165606e-07 1.2707224e-05 -1.022133e-05 -0.0065516427 0 2190700 -0.0065516563 -0.0065516563 8.8299779e-07 1.6576866e-07 1.2333991e-05 -9.8507668e-06 -0.0065516563 0 2190800 -0.0065516694 -0.0065516694 8.8159659e-07 1.6909733e-07 1.1974541e-05 -9.4988488e-06 -0.0065516694 0 2190900 -0.0065516819 -0.0065516819 8.7852063e-07 1.7171944e-07 1.1628295e-05 -9.1644524e-06 -0.0065516819 0 2191000 -0.0065516939 -0.0065516939 8.7395893e-07 1.7370559e-07 1.1294701e-05 -8.8465298e-06 -0.0065516939 0 2191100 -0.0065517055 -0.0065517055 8.6808349e-07 1.7512019e-07 1.0973234e-05 -8.5441038e-06 -0.0065517055 0 2191200 -0.0065517165 -0.0065517165 8.6105069e-07 1.76022e-07 1.0663393e-05 -8.2562628e-06 -0.0065517165 0 2191300 -0.0065517272 -0.0065517272 8.5300267e-07 1.7646456e-07 1.0364699e-05 -7.9821559e-06 -0.0065517272 0 2191400 -0.0065517374 -0.0065517374 8.4406846e-07 1.7649669e-07 1.0076697e-05 -7.7209883e-06 -0.0065517374 0 2191500 -0.0065517473 -0.0065517473 8.3436521e-07 1.7616283e-07 9.7989506e-06 -7.4720178e-06 -0.0065517473 0 2191600 -0.0065517568 -0.0065517568 8.2399914e-07 1.7550349e-07 9.5310441e-06 -7.2345502e-06 -0.0065517568 0 2191700 -0.0065517659 -0.0065517659 8.1306648e-07 1.7455554e-07 9.2725805e-06 -7.0079366e-06 -0.0065517659 0 2191800 -0.0065517748 -0.0065517748 8.0165437e-07 1.7335251e-07 9.0231805e-06 -6.7915699e-06 -0.0065517748 0 2191900 -0.0065517833 -0.0065517833 7.8984157e-07 1.7192486e-07 8.7824817e-06 -6.5848819e-06 -0.0065517833 0 2192000 -0.0065517915 -0.0065517915 7.7769928e-07 1.7030034e-07 8.5501378e-06 -6.3873402e-06 -0.0065517915 0 2192100 -0.0065517995 -0.0065517995 7.652917e-07 1.6850407e-07 8.3258175e-06 -6.1984465e-06 -0.0065517995 0 2192200 -0.0065518073 -0.0065518073 7.5267668e-07 1.6655889e-07 8.1092044e-06 -6.0177332e-06 -0.0065518073 0 2192300 -0.0065518147 -0.0065518147 7.3990628e-07 1.6448553e-07 7.8999956e-06 -5.8447623e-06 -0.0065518147 0 2192400 -0.006551822 -0.006551822 7.2702727e-07 1.6230271e-07 7.6979016e-06 -5.6791225e-06 -0.006551822 0 2192500 -0.006551829 -0.006551829 7.1408157e-07 1.6002743e-07 7.5026453e-06 -5.520428e-06 -0.006551829 0 2192600 -0.0065518359 -0.0065518359 7.0110671e-07 1.5767505e-07 7.3139614e-06 -5.3683163e-06 -0.0065518359 0 2192700 -0.0065518425 -0.0065518425 6.8813618e-07 1.552594e-07 7.1315962e-06 -5.2224471e-06 -0.0065518425 0 2192800 -0.0065518489 -0.0065518489 6.7519982e-07 1.52793e-07 6.9553067e-06 -5.0825003e-06 -0.0065518489 0 2192900 -0.0065518552 -0.0065518552 6.6232414e-07 1.5028712e-07 6.7848602e-06 -4.9481749e-06 -0.0065518552 0 2193000 -0.0065518613 -0.0065518613 6.495326e-07 1.477519e-07 6.6200339e-06 -4.819188e-06 -0.0065518613 0 2193100 -0.0065518672 -0.0065518672 6.368459e-07 1.4519643e-07 6.4606143e-06 -4.695273e-06 -0.0065518672 0 2193200 -0.006551873 -0.006551873 6.2428225e-07 1.4262888e-07 6.3063969e-06 -4.576179e-06 -0.006551873 0 2193300 -0.0065518787 -0.0065518787 6.1185751e-07 1.4005653e-07 6.1571857e-06 -4.4616696e-06 -0.0065518787 0 2193400 -0.0065518842 -0.0065518842 5.9958556e-07 1.374859e-07 6.0127929e-06 -4.3515221e-06 -0.0065518842 0 2193500 -0.0065518895 -0.0065518895 5.8747831e-07 1.349228e-07 5.8730384e-06 -4.2455263e-06 -0.0065518895 0 2193600 -0.0065518948 -0.0065518948 5.7554602e-07 1.3237237e-07 5.7377496e-06 -4.1434839e-06 -0.0065518948 0 2193700 -0.0065518999 -0.0065518999 5.6379739e-07 1.2983917e-07 5.6067611e-06 -4.0452081e-06 -0.0065518999 0 2193800 -0.0065519049 -0.0065519049 5.522397e-07 1.2732723e-07 5.4799139e-06 -3.950522e-06 -0.0065519049 0 2193900 -0.0065519098 -0.0065519098 5.4087899e-07 1.2484004e-07 5.3570558e-06 -3.8592589e-06 -0.0065519098 0 2194000 -0.0065519146 -0.0065519146 5.2972016e-07 1.2238073e-07 5.2380408e-06 -3.7712611e-06 -0.0065519146 0 2194100 -0.0065519192 -0.0065519192 5.1876705e-07 1.1995195e-07 5.1227286e-06 -3.6863794e-06 -0.0065519192 0 2194200 -0.0065519238 -0.0065519238 5.0802264e-07 1.1755602e-07 5.0109846e-06 -3.6044728e-06 -0.0065519238 0 2194300 -0.0065519283 -0.0065519283 4.97489e-07 1.1519492e-07 4.9026798e-06 -3.5254078e-06 -0.0065519283 0 2194400 -0.0065519327 -0.0065519327 4.8716749e-07 1.1287032e-07 4.7976901e-06 -3.449058e-06 -0.0065519327 0 2194500 -0.006551937 -0.006551937 4.770588e-07 1.1058362e-07 4.6958965e-06 -3.3753037e-06 -0.006551937 0 2194600 -0.0065519412 -0.0065519412 4.6716303e-07 1.08336e-07 4.5971847e-06 -3.3040316e-06 -0.0065519412 0 2194700 -0.0065519453 -0.0065519453 4.5747975e-07 1.061284e-07 4.5014449e-06 -3.235134e-06 -0.0065519453 0 2194800 -0.0065519494 -0.0065519494 4.4800801e-07 1.0396153e-07 4.4085716e-06 -3.1685091e-06 -0.0065519494 0 2194900 -0.0065519534 -0.0065519534 4.3874651e-07 1.0183596e-07 4.3184635e-06 -3.10406e-06 -0.0065519534 0 2195000 -0.0065519573 -0.0065519573 4.2969354e-07 9.9752086e-08 4.2310233e-06 -3.0416948e-06 -0.0065519573 0 2195100 -0.0065519611 -0.0065519611 4.2084706e-07 9.7710179e-08 4.1461574e-06 -2.9813264e-06 -0.0065519611 0 2195200 -0.0065519649 -0.0065519649 4.1220478e-07 9.5710332e-08 4.063776e-06 -2.9228719e-06 -0.0065519649 0 2195300 -0.0065519686 -0.0065519686 4.0376412e-07 9.3752545e-08 3.9837924e-06 -2.8662526e-06 -0.0065519686 0 2195400 -0.0065519723 -0.0065519723 3.955223e-07 9.1836732e-08 3.9061238e-06 -2.8113936e-06 -0.0065519723 0 2195500 -0.0065519758 -0.0065519758 3.8747638e-07 8.9962707e-08 3.8306902e-06 -2.7582237e-06 -0.0065519758 0 2195600 -0.0065519794 -0.0065519794 3.7962323e-07 8.8130179e-08 3.7574147e-06 -2.7066752e-06 -0.0065519794 0 2195700 -0.0065519828 -0.0065519828 3.7195962e-07 8.6338824e-08 3.6862235e-06 -2.6566834e-06 -0.0065519828 0 2195800 -0.0065519862 -0.0065519862 3.6448218e-07 8.4588234e-08 3.6170454e-06 -2.6081871e-06 -0.0065519862 0 2195900 -0.0065519896 -0.0065519896 3.5718746e-07 8.2877925e-08 3.5498121e-06 -2.5611277e-06 -0.0065519896 0 2196000 -0.0065519929 -0.0065519929 3.5007197e-07 8.1207403e-08 3.4844579e-06 -2.5154494e-06 -0.0065519929 0 2196100 -0.0065519962 -0.0065519962 3.4313211e-07 7.9576118e-08 3.4209193e-06 -2.4710991e-06 -0.0065519962 0 2196200 -0.0065519994 -0.0065519994 3.3636431e-07 7.7983478e-08 3.3591355e-06 -2.4280261e-06 -0.0065519994 0 2196300 -0.0065520025 -0.0065520025 3.2976491e-07 7.6428868e-08 3.2990479e-06 -2.386182e-06 -0.0065520025 0 2196400 -0.0065520056 -0.0065520056 3.2333027e-07 7.4911636e-08 3.2405998e-06 -2.3455207e-06 -0.0065520056 0 2196500 -0.0065520087 -0.0065520087 3.1705675e-07 7.3431135e-08 3.1837371e-06 -2.305998e-06 -0.0065520087 0 2196600 -0.0065520117 -0.0065520117 3.109407e-07 7.1986664e-08 3.1284073e-06 -2.2675719e-06 -0.0065520117 0 2196700 -0.0065520147 -0.0065520147 3.049785e-07 7.057755e-08 3.0745601e-06 -2.2302021e-06 -0.0065520147 0 2196800 -0.0065520176 -0.0065520176 2.9916653e-07 6.9203072e-08 3.0221468e-06 -2.1938503e-06 -0.0065520176 0 2196900 -0.0065520205 -0.0065520205 2.9350124e-07 6.7862534e-08 2.9711208e-06 -2.1584796e-06 -0.0065520205 0 2197000 -0.0065520234 -0.0065520234 2.8797909e-07 6.6555214e-08 2.921437e-06 -2.124055e-06 -0.0065520234 0 2197100 -0.0065520262 -0.0065520262 2.8259655e-07 6.5280387e-08 2.873052e-06 -2.0905427e-06 -0.0065520262 0 2197200 -0.006552029 -0.006552029 2.7735019e-07 6.4037338e-08 2.8259238e-06 -2.0579106e-06 -0.006552029 0 2197300 -0.0065520317 -0.0065520317 2.722366e-07 6.2825356e-08 2.7800123e-06 -2.0261279e-06 -0.0065520317 0 2197400 -0.0065520344 -0.0065520344 2.6725242e-07 6.1643718e-08 2.7352786e-06 -1.9951651e-06 -0.0065520344 0 2197500 -0.0065520371 -0.0065520371 2.6239436e-07 6.0491726e-08 2.6916852e-06 -1.9649938e-06 -0.0065520371 0 2197600 -0.0065520397 -0.0065520397 2.5765916e-07 5.9368671e-08 2.649196e-06 -1.9355871e-06 -0.0065520397 0 2197700 -0.0065520423 -0.0065520423 2.5304366e-07 5.8273856e-08 2.6077761e-06 -1.906919e-06 -0.0065520423 0 2197800 -0.0065520449 -0.0065520449 2.4854471e-07 5.7206582e-08 2.5673921e-06 -1.8789645e-06 -0.0065520449 0 2197900 -0.0065520474 -0.0065520474 2.4415927e-07 5.6166191e-08 2.5280114e-06 -1.8516998e-06 -0.0065520474 0 2198000 -0.0065520499 -0.0065520499 2.3988432e-07 5.5151992e-08 2.4896029e-06 -1.825102e-06 -0.0065520499 0 2198100 -0.0065520524 -0.0065520524 2.3571694e-07 5.4163348e-08 2.4521365e-06 -1.7991491e-06 -0.0065520524 0 2198200 -0.0065520549 -0.0065520549 2.3165425e-07 5.3199594e-08 2.4155831e-06 -1.7738199e-06 -0.0065520549 0 2198300 -0.0065520573 -0.0065520573 2.2769345e-07 5.2260094e-08 2.3799145e-06 -1.7490943e-06 -0.0065520573 0 2198400 -0.0065520597 -0.0065520597 2.2383177e-07 5.1344215e-08 2.3451038e-06 -1.7249527e-06 -0.0065520597 0 2198500 -0.006552062 -0.006552062 2.2006657e-07 5.0451374e-08 2.3111248e-06 -1.7013765e-06 -0.006552062 0 2198600 -0.0065520644 -0.0065520644 2.1639519e-07 4.9580928e-08 2.2779523e-06 -1.6783476e-06 -0.0065520644 0 2198700 -0.0065520667 -0.0065520667 2.1281512e-07 4.8732313e-08 2.2455619e-06 -1.6558489e-06 -0.0065520667 0 2198800 -0.006552069 -0.006552069 2.0932383e-07 4.7904952e-08 2.2139302e-06 -1.6338636e-06 -0.006552069 0 2198900 -0.0065520712 -0.0065520712 2.0591892e-07 4.7098262e-08 2.1830344e-06 -1.6123759e-06 -0.0065520712 0 2199000 -0.0065520735 -0.0065520735 2.0259801e-07 4.6311717e-08 2.1528526e-06 -1.5913703e-06 -0.0065520735 0 2199098 -0.0065520756 -0.0065520756 1.9942279e-07 4.5559903e-08 2.1239468e-06 -1.5712383e-06 -0.0065520756 0 Loop time of 43.9808 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655130301882 -0.00655207561198 -0.00655207563395 Force two-norm initial, final = 7.2525e-05 4.68758e-06 Force max component initial, final = 7.02546e-05 1.16646e-06 Final line search alpha, max atom move = 1 1.16646e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.797 | 39.797 | 39.797 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.125 | 1.125 | 1.125 | 0.0 | 2.56 Output | 0.003335 | 0.003335 | 0.003335 | 0.0 | 0.01 Modify | 0.088243 | 0.088243 | 0.088243 | 0.0 | 0.20 Other | | 2.968 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2199098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199098 -0.006546104 -0.006546104 0.0081242124 -0.0016389275 -0.00067578415 0.026687349 -0.006546104 0 2199100 -0.0065461134 -0.0065461134 0.006085327 -0.0023017245 -0.0014052678 0.021962973 -0.0065461134 0 2199200 -0.0065461639 -0.0065461639 1.1599542e-06 -1.9197929e-06 1.8909082e-05 -1.3509426e-05 -0.0065461639 0 2199300 -0.0065461923 -0.0065461923 1.1681036e-06 3.5550864e-06 1.9290261e-05 -1.9341037e-05 -0.0065461923 0 2199400 -0.0065462191 -0.0065462191 1.202247e-06 3.466669e-06 1.8656646e-05 -1.8516574e-05 -0.0065462191 0 2199500 -0.0065462446 -0.0065462446 1.2299209e-06 3.3727618e-06 1.8053286e-05 -1.7736285e-05 -0.0065462446 0 2199600 -0.0065462687 -0.0065462687 1.2517655e-06 3.2812726e-06 1.7474057e-05 -1.7000033e-05 -0.0065462687 0 2199700 -0.0065462916 -0.0065462916 1.2683779e-06 3.1922028e-06 1.691784e-05 -1.6304909e-05 -0.0065462916 0 2199800 -0.0065463134 -0.0065463134 1.2803017e-06 3.1055298e-06 1.6383592e-05 -1.5648217e-05 -0.0065463134 0 2199900 -0.0065463342 -0.0065463342 1.2880311e-06 3.021226e-06 1.5870322e-05 -1.5027455e-05 -0.0065463342 0 2200000 -0.0065463539 -0.0065463539 1.2920151e-06 2.9392595e-06 1.537709e-05 -1.4440304e-05 -0.0065463539 0 2200100 -0.0065463728 -0.0065463728 1.292662e-06 2.8595947e-06 1.4903004e-05 -1.3884613e-05 -0.0065463728 0 2200200 -0.0065463907 -0.0065463907 1.2903426e-06 2.7821928e-06 1.4447218e-05 -1.3358383e-05 -0.0065463907 0 2200300 -0.0065464079 -0.0065464079 1.2853936e-06 2.7070127e-06 1.4008926e-05 -1.2859758e-05 -0.0065464079 0 2200400 -0.0065464243 -0.0065464243 1.2781207e-06 2.6340108e-06 1.3587364e-05 -1.2387012e-05 -0.0065464243 0 2200500 -0.00654644 -0.00654644 1.2688012e-06 2.5631422e-06 1.3181804e-05 -1.1938542e-05 -0.00654644 0 2200600 -0.0065464551 -0.0065464551 1.2576863e-06 2.4943602e-06 1.2791554e-05 -1.1512855e-05 -0.0065464551 0 2200700 -0.0065464695 -0.0065464695 1.2450039e-06 2.4276175e-06 1.2415957e-05 -1.1108562e-05 -0.0065464695 0 2200800 -0.0065464833 -0.0065464833 1.2309603e-06 2.3628659e-06 1.2054385e-05 -1.072437e-05 -0.0065464833 0 2200900 -0.0065464966 -0.0065464966 1.215742e-06 2.3000566e-06 1.1706243e-05 -1.0359074e-05 -0.0065464966 0 2201000 -0.0065465094 -0.0065465094 1.1995178e-06 2.2391407e-06 1.1370962e-05 -1.0011549e-05 -0.0065465094 0 2201100 -0.0065465217 -0.0065465217 1.18244e-06 2.180069e-06 1.1048001e-05 -9.6807499e-06 -0.0065465217 0 2201200 -0.0065465335 -0.0065465335 1.1646463e-06 2.1227928e-06 1.0736844e-05 -9.3656976e-06 -0.0065465335 0 2201300 -0.006546545 -0.006546545 1.1462605e-06 2.0672632e-06 1.0436999e-05 -9.0654803e-06 -0.006546545 0 2201400 -0.006546556 -0.006546556 1.1273943e-06 2.0134321e-06 1.0147997e-05 -8.7792457e-06 -0.006546556 0 2201500 -0.0065465666 -0.0065465666 1.108148e-06 1.9612515e-06 9.8693902e-06 -8.5061977e-06 -0.0065465666 0 2201600 -0.0065465769 -0.0065465769 1.0886117e-06 1.9106742e-06 9.6007526e-06 -8.2455917e-06 -0.0065465769 0 2201700 -0.0065465868 -0.0065465868 1.0688662e-06 1.8616539e-06 9.3416764e-06 -7.9967317e-06 -0.0065465868 0 2201800 -0.0065465965 -0.0065465965 1.0489838e-06 1.8141445e-06 9.0917727e-06 -7.7589659e-06 -0.0065465965 0 2201900 -0.0065466058 -0.0065466058 1.0290289e-06 1.7681012e-06 8.8506701e-06 -7.5316846e-06 -0.0065466058 0 2202000 -0.0065466148 -0.0065466148 1.0090591e-06 1.7234799e-06 8.6180137e-06 -7.3143163e-06 -0.0065466148 0 2202100 -0.0065466236 -0.0065466236 9.8912556e-07 1.6802373e-06 8.3934649e-06 -7.1063255e-06 -0.0065466236 0 2202200 -0.0065466321 -0.0065466321 9.6927349e-07 1.6383311e-06 8.1766997e-06 -6.9072103e-06 -0.0065466321 0 2202300 -0.0065466404 -0.0065466404 9.4954296e-07 1.59772e-06 7.9674087e-06 -6.7164998e-06 -0.0065466404 0 2202400 -0.0065466484 -0.0065466484 9.299692e-07 1.5583636e-06 7.7652959e-06 -6.5337519e-06 -0.0065466484 0 2202500 -0.0065466562 -0.0065466562 9.105831e-07 1.5202225e-06 7.5700784e-06 -6.3585517e-06 -0.0065466562 0 2202600 -0.0065466638 -0.0065466638 8.9141161e-07 1.4832584e-06 7.3814857e-06 -6.1905093e-06 -0.0065466638 0 2202700 -0.0065466712 -0.0065466712 8.7247811e-07 1.4474338e-06 7.1992588e-06 -6.0292583e-06 -0.0065466712 0 2202800 -0.0065466785 -0.0065466785 8.5380277e-07 1.4127125e-06 7.0231501e-06 -5.8744542e-06 -0.0065466785 0 2202900 -0.0065466855 -0.0065466855 8.3540282e-07 1.3790588e-06 6.8529225e-06 -5.7257729e-06 -0.0065466855 0 2203000 -0.0065466924 -0.0065466924 8.1729284e-07 1.3464386e-06 6.6883492e-06 -5.5829093e-06 -0.0065466924 0 2203100 -0.0065466991 -0.0065466991 7.9948507e-07 1.3148183e-06 6.529213e-06 -5.4455761e-06 -0.0065466991 0 2203200 -0.0065467057 -0.0065467057 7.8198955e-07 1.2841655e-06 6.3753058e-06 -5.3135027e-06 -0.0065467057 0 2203300 -0.0065467121 -0.0065467121 7.6481443e-07 1.2544487e-06 6.2264286e-06 -5.186434e-06 -0.0065467121 0 2203400 -0.0065467183 -0.0065467183 7.479661e-07 1.2256374e-06 6.0823903e-06 -5.0641294e-06 -0.0065467183 0 2203500 -0.0065467245 -0.0065467245 7.3144939e-07 1.1977019e-06 5.9430083e-06 -4.946362e-06 -0.0065467245 0 2203600 -0.0065467305 -0.0065467305 7.1526774e-07 1.1706135e-06 5.8081073e-06 -4.8329177e-06 -0.0065467305 0 2203700 -0.0065467363 -0.0065467363 6.9942333e-07 1.1443445e-06 5.6775195e-06 -4.723594e-06 -0.0065467363 0 2203800 -0.0065467421 -0.0065467421 6.8391724e-07 1.1188677e-06 5.5510839e-06 -4.6181999e-06 -0.0065467421 0 2203900 -0.0065467477 -0.0065467477 6.6874954e-07 1.0941572e-06 5.4286462e-06 -4.5165548e-06 -0.0065467477 0 2204000 -0.0065467533 -0.0065467533 6.5391941e-07 1.0701877e-06 5.3100584e-06 -4.4184879e-06 -0.0065467533 0 2204100 -0.0065467587 -0.0065467587 6.3942528e-07 1.0469348e-06 5.1951787e-06 -4.3238376e-06 -0.0065467587 0 2204200 -0.006546764 -0.006546764 6.2526483e-07 1.0243747e-06 5.0838708e-06 -4.232451e-06 -0.006546764 0 2204300 -0.0065467693 -0.0065467693 6.1143521e-07 1.0024846e-06 4.9760043e-06 -4.1441833e-06 -0.0065467693 0 2204400 -0.0065467744 -0.0065467744 5.9793298e-07 9.8124235e-07 4.8714538e-06 -4.0588972e-06 -0.0065467744 0 2204500 -0.0065467794 -0.0065467794 5.8475425e-07 9.6062655e-07 4.7700991e-06 -3.9764629e-06 -0.0065467794 0 2204600 -0.0065467844 -0.0065467844 5.7189476e-07 9.4061652e-07 4.6718247e-06 -3.896757e-06 -0.0065467844 0 2204700 -0.0065467893 -0.0065467893 5.5934986e-07 9.2119225e-07 4.5765199e-06 -3.8196626e-06 -0.0065467893 0 2204800 -0.006546794 -0.006546794 5.4711463e-07 9.0233441e-07 4.4840783e-06 -3.7450688e-06 -0.006546794 0 2204900 -0.0065467987 -0.0065467987 5.3518389e-07 8.840243e-07 4.3943977e-06 -3.6728703e-06 -0.0065467987 0 2205000 -0.0065468034 -0.0065468034 5.2355229e-07 8.662439e-07 4.30738e-06 -3.602967e-06 -0.0065468034 0 2205100 -0.0065468079 -0.0065468079 5.1221425e-07 8.4897573e-07 4.222931e-06 -3.535264e-06 -0.0065468079 0 2205200 -0.0065468124 -0.0065468124 5.0116412e-07 8.3220297e-07 4.1409602e-06 -3.4696708e-06 -0.0065468124 0 2205300 -0.0065468169 -0.0065468169 4.9039609e-07 8.1590934e-07 4.0613806e-06 -3.4061017e-06 -0.0065468169 0 2205400 -0.0065468212 -0.0065468212 4.7990431e-07 8.0007912e-07 3.9841086e-06 -3.3444748e-06 -0.0065468212 0 2205500 -0.0065468255 -0.0065468255 4.6968286e-07 7.8469712e-07 3.9090639e-06 -3.2847124e-06 -0.0065468255 0 2205600 -0.0065468297 -0.0065468297 4.5972578e-07 7.6974867e-07 3.8361692e-06 -3.2267405e-06 -0.0065468297 0 2205700 -0.0065468339 -0.0065468339 4.5002712e-07 7.5521963e-07 3.7653504e-06 -3.1704887e-06 -0.0065468339 0 2205800 -0.006546838 -0.006546838 4.4058091e-07 7.4109632e-07 3.696536e-06 -3.1158896e-06 -0.006546838 0 2205900 -0.006546842 -0.006546842 4.3138122e-07 7.2736553e-07 3.6296574e-06 -3.0628793e-06 -0.006546842 0 2206000 -0.006546846 -0.006546846 4.2242214e-07 7.1401451e-07 3.5646487e-06 -3.0113968e-06 -0.006546846 0 2206100 -0.00654685 -0.00654685 4.1369782e-07 7.0103096e-07 3.5014463e-06 -2.9613838e-06 -0.00654685 0 2206200 -0.0065468539 -0.0065468539 4.0520245e-07 6.8840297e-07 3.4399891e-06 -2.9127847e-06 -0.0065468539 0 2206300 -0.0065468577 -0.0065468577 3.9693029e-07 6.761191e-07 3.3802184e-06 -2.8655466e-06 -0.0065468577 0 2206400 -0.0065468615 -0.0065468615 3.8887568e-07 6.6416824e-07 3.3220776e-06 -2.8196188e-06 -0.0065468615 0 2206500 -0.0065468652 -0.0065468652 3.8103303e-07 6.5253971e-07 3.2655123e-06 -2.7749529e-06 -0.0065468652 0 2206600 -0.0065468689 -0.0065468689 3.7339686e-07 6.4122318e-07 3.2104701e-06 -2.7315027e-06 -0.0065468689 0 2206700 -0.0065468726 -0.0065468726 3.6596173e-07 6.3020867e-07 3.1569005e-06 -2.689224e-06 -0.0065468726 0 2206800 -0.0065468762 -0.0065468762 3.5872235e-07 6.1948655e-07 3.1047551e-06 -2.6480746e-06 -0.0065468762 0 2206900 -0.0065468797 -0.0065468797 3.5167348e-07 6.0904752e-07 3.0539871e-06 -2.6080142e-06 -0.0065468797 0 2207000 -0.0065468832 -0.0065468832 3.4481003e-07 5.9888262e-07 3.0045514e-06 -2.5690039e-06 -0.0065468832 0 2207100 -0.0065468867 -0.0065468867 3.3812698e-07 5.8898317e-07 2.9564047e-06 -2.5310069e-06 -0.0065468867 0 2207200 -0.0065468901 -0.0065468901 3.3161943e-07 5.793408e-07 2.9095052e-06 -2.4939877e-06 -0.0065468901 0 2207300 -0.0065468935 -0.0065468935 3.2528257e-07 5.6994744e-07 2.8638127e-06 -2.4579124e-06 -0.0065468935 0 2207400 -0.0065468969 -0.0065468969 3.1911172e-07 5.6079528e-07 2.8192884e-06 -2.4227485e-06 -0.0065468969 0 2207500 -0.0065469002 -0.0065469002 3.1310229e-07 5.5187678e-07 2.7758949e-06 -2.3884648e-06 -0.0065469002 0 2207600 -0.0065469035 -0.0065469035 3.0724979e-07 5.4318466e-07 2.7335962e-06 -2.3550315e-06 -0.0065469035 0 2207700 -0.0065469067 -0.0065469067 3.0154986e-07 5.3471189e-07 2.6923577e-06 -2.32242e-06 -0.0065469067 0 2207800 -0.0065469099 -0.0065469099 2.9599824e-07 5.2645169e-07 2.6521457e-06 -2.2906027e-06 -0.0065469099 0 2207900 -0.0065469131 -0.0065469131 2.9059077e-07 5.183975e-07 2.6129282e-06 -2.2595534e-06 -0.0065469131 0 2208000 -0.0065469162 -0.0065469162 2.853234e-07 5.1054299e-07 2.574674e-06 -2.2292468e-06 -0.0065469162 0 2208100 -0.0065469193 -0.0065469193 2.8019218e-07 5.0288205e-07 2.537353e-06 -2.1996585e-06 -0.0065469193 0 2208200 -0.0065469224 -0.0065469224 2.7519325e-07 4.9540873e-07 2.5009364e-06 -2.1707653e-06 -0.0065469224 0 2208300 -0.0065469254 -0.0065469254 2.703229e-07 4.8811739e-07 2.4653962e-06 -2.1425449e-06 -0.0065469254 0 2208400 -0.0065469285 -0.0065469285 2.6557746e-07 4.8100245e-07 2.4307055e-06 -2.1149756e-06 -0.0065469285 0 2208500 -0.0065469314 -0.0065469314 2.6095339e-07 4.7405861e-07 2.3968383e-06 -2.0880368e-06 -0.0065469314 0 2208600 -0.0065469344 -0.0065469344 2.5644724e-07 4.6728071e-07 2.3637696e-06 -2.0617086e-06 -0.0065469344 0 2208700 -0.0065469373 -0.0065469373 2.5205566e-07 4.6066378e-07 2.3314752e-06 -2.0359719e-06 -0.0065469373 0 2208800 -0.0065469402 -0.0065469402 2.4777539e-07 4.5420302e-07 2.2999316e-06 -2.0108085e-06 -0.0065469402 0 2208900 -0.006546943 -0.006546943 2.4360325e-07 4.4789377e-07 2.2691164e-06 -1.9862004e-06 -0.006546943 0 2209000 -0.0065469459 -0.0065469459 2.3953617e-07 4.4173154e-07 2.2390078e-06 -1.9621309e-06 -0.0065469459 0 2209098 -0.0065469486 -0.0065469486 2.3564947e-07 4.35831e-07 2.2101667e-06 -1.9390493e-06 -0.0065469486 0 Loop time of 44.0311 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654610401519 -0.00654694859701 -0.00654694862492 Force two-norm initial, final = 7.29061e-05 5.28347e-06 Force max component initial, final = 7.05416e-05 1.26951e-06 Final line search alpha, max atom move = 1 1.26951e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.663 | 39.663 | 39.663 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1172 | 1.1172 | 1.1172 | 0.0 | 2.54 Output | 0.003252 | 0.003252 | 0.003252 | 0.0 | 0.01 Modify | 0.072309 | 0.072309 | 0.072309 | 0.0 | 0.16 Other | | 3.176 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209098 -0.0065415207 -0.0065415207 0.0074916417 -0.0025196161 -0.00033105196 0.025325593 -0.0065415207 0 2209100 -0.0065415291 -0.0065415291 0.0056140704 -0.0029970049 -0.001021614 0.02086083 -0.0065415291 0 2209200 -0.0065415757 -0.0065415757 1.7486042e-06 2.1689428e-07 1.8971352e-05 -1.3942434e-05 -0.0065415757 0 2209300 -0.0065416019 -0.0065416019 1.7264889e-06 6.5554825e-06 1.801001e-05 -1.9386026e-05 -0.0065416019 0 2209400 -0.0065416268 -0.0065416268 1.7326657e-06 6.3672433e-06 1.7419917e-05 -1.8589164e-05 -0.0065416268 0 2209500 -0.0065416505 -0.0065416505 1.7340772e-06 6.1751341e-06 1.6861302e-05 -1.7834205e-05 -0.0065416505 0 2209600 -0.006541673 -0.006541673 1.731245e-06 5.9897545e-06 1.6324987e-05 -1.7121007e-05 -0.006541673 0 2209700 -0.0065416944 -0.0065416944 1.7246583e-06 5.8108891e-06 1.5809934e-05 -1.6446849e-05 -0.0065416944 0 2209800 -0.0065417149 -0.0065417149 1.7147604e-06 5.6383039e-06 1.5315182e-05 -1.5809205e-05 -0.0065417149 0 2209900 -0.0065417343 -0.0065417343 1.7019528e-06 5.4717726e-06 1.4839819e-05 -1.5205734e-05 -0.0065417343 0 2210000 -0.006541753 -0.006541753 1.6865985e-06 5.3110764e-06 1.438298e-05 -1.463426e-05 -0.006541753 0 2210054 -0.0065417625 -0.0065417625 1.6775419e-06 5.2282005e-06 1.4148082e-05 -1.4343657e-05 -0.0065417625 0 Loop time of 4.22115 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654152065655 -0.00654176248537 -0.00654176248537 Force two-norm initial, final = 6.94555e-05 1.33285e-05 Force max component initial, final = 6.69781e-05 4.29035e-06 Final line search alpha, max atom move = 0.5 2.14517e-06 Iterations, force evaluations = 956 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7983 | 3.7983 | 3.7983 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090712 | 0.090712 | 0.090712 | 0.0 | 2.15 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.02 Other | | 0.3308 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210054 -0.0065362307 -0.0065362307 0.0076263068 -0.0026304512 -0.00012633167 0.025635703 -0.0065362307 0 2210100 -0.0065362907 -0.0065362907 1.322789e-05 -0.00030951813 -0.00010322163 0.00045242343 -0.0065362907 0 2210200 -0.0065363584 -0.0065363584 1.0454202e-06 1.5545451e-05 3.1116357e-05 -4.3525547e-05 -0.0065363584 0 2210300 -0.0065364221 -0.0065364221 1.1968765e-06 1.5365647e-05 2.9810361e-05 -4.1585378e-05 -0.0065364221 0 2210400 -0.0065364821 -0.0065364821 1.3285955e-06 1.4840265e-05 2.8733799e-05 -3.9588277e-05 -0.0065364821 0 2210500 -0.0065365387 -0.0065365387 1.4415722e-06 1.4335655e-05 2.7706407e-05 -3.7717345e-05 -0.0065365387 0 2210600 -0.006536592 -0.006536592 1.5377268e-06 1.3851619e-05 2.6724937e-05 -3.5963376e-05 -0.006536592 0 2210700 -0.0065366424 -0.0065366424 1.6187956e-06 1.3387233e-05 2.5786989e-05 -3.4317836e-05 -0.0065366424 0 2210800 -0.00653669 -0.00653669 1.6863476e-06 1.2941616e-05 2.4890309e-05 -3.2772883e-05 -0.00653669 0 2210900 -0.0065367352 -0.0065367352 1.741801e-06 1.251393e-05 2.403278e-05 -3.1321308e-05 -0.0065367352 0 2211000 -0.0065367779 -0.0065367779 1.7864374e-06 1.2103378e-05 2.3212412e-05 -2.9956478e-05 -0.0065367779 0 2211100 -0.0065368185 -0.0065368185 1.8214151e-06 1.1709201e-05 2.2427331e-05 -2.8672287e-05 -0.0065368185 0 2211200 -0.006536857 -0.006536857 1.8477808e-06 1.1330678e-05 2.1675775e-05 -2.746311e-05 -0.006536857 0 2211300 -0.0065368937 -0.0065368937 1.8664798e-06 1.0967121e-05 2.095608e-05 -2.6323761e-05 -0.0065368937 0 2211400 -0.0065369285 -0.0065369285 1.8783662e-06 1.0617875e-05 2.026668e-05 -2.5249457e-05 -0.0065369285 0 2211500 -0.0065369618 -0.0065369618 1.8842114e-06 1.0282318e-05 1.9606097e-05 -2.4235781e-05 -0.0065369618 0 2211600 -0.0065369935 -0.0065369935 1.8847116e-06 9.9598529e-06 1.8972936e-05 -2.3278654e-05 -0.0065369935 0 2211700 -0.0065370238 -0.0065370238 1.8804953e-06 9.6499152e-06 1.8365879e-05 -2.2374309e-05 -0.0065370238 0 2211800 -0.0065370527 -0.0065370527 1.8721291e-06 9.3519644e-06 1.778368e-05 -2.1519257e-05 -0.0065370527 0 2211900 -0.0065370804 -0.0065370804 1.8601245e-06 9.0654855e-06 1.7225162e-05 -2.0710274e-05 -0.0065370804 0 2212000 -0.0065371069 -0.0065371069 1.844942e-06 8.7899875e-06 1.6689211e-05 -1.9944372e-05 -0.0065371069 0 2212100 -0.0065371324 -0.0065371324 1.8269966e-06 8.5250021e-06 1.6174772e-05 -1.9218784e-05 -0.0065371324 0 2212200 -0.0065371568 -0.0065371568 1.8066619e-06 8.2700822e-06 1.5680847e-05 -1.8530944e-05 -0.0065371568 0 2212300 -0.0065371803 -0.0065371803 1.7842739e-06 8.0248016e-06 1.5206491e-05 -1.787847e-05 -0.0065371803 0 2212400 -0.0065372028 -0.0065372028 1.7601346e-06 7.7887532e-06 1.4750806e-05 -1.7259155e-05 -0.0065372028 0 2212500 -0.0065372245 -0.0065372245 1.7345152e-06 7.5615486e-06 1.4312943e-05 -1.6670946e-05 -0.0065372245 0 2212600 -0.0065372455 -0.0065372455 1.707659e-06 7.3428169e-06 1.3892097e-05 -1.6111937e-05 -0.0065372455 0 2212700 -0.0065372657 -0.0065372657 1.679784e-06 7.1322041e-06 1.3487501e-05 -1.5580353e-05 -0.0065372657 0 2212800 -0.0065372851 -0.0065372851 1.6510854e-06 6.9293719e-06 1.309843e-05 -1.5074545e-05 -0.0065372851 0 2212900 -0.006537304 -0.006537304 1.6217376e-06 6.7339974e-06 1.2724193e-05 -1.4592978e-05 -0.006537304 0 2213000 -0.0065373222 -0.0065373222 1.5918963e-06 6.545772e-06 1.2364137e-05 -1.413422e-05 -0.0065373222 0 2213100 -0.0065373398 -0.0065373398 1.5617001e-06 6.3644011e-06 1.2017638e-05 -1.3696938e-05 -0.0065373398 0 2213200 -0.0065373568 -0.0065373568 1.5312725e-06 6.1896029e-06 1.1684104e-05 -1.3279889e-05 -0.0065373568 0 2213300 -0.0065373734 -0.0065373734 1.5007227e-06 6.0211083e-06 1.1362973e-05 -1.2881913e-05 -0.0065373734 0 2213400 -0.0065373894 -0.0065373894 1.4701478e-06 5.8586599e-06 1.1053708e-05 -1.2501925e-05 -0.0065373894 0 2213500 -0.006537405 -0.006537405 1.4396333e-06 5.702012e-06 1.0755801e-05 -1.2138913e-05 -0.006537405 0 2213600 -0.0065374201 -0.0065374201 1.4092545e-06 5.5509294e-06 1.0468767e-05 -1.1791933e-05 -0.0065374201 0 2213700 -0.0065374348 -0.0065374348 1.3790774e-06 5.4051872e-06 1.0192144e-05 -1.1460099e-05 -0.0065374348 0 2213800 -0.0065374491 -0.0065374491 1.3491597e-06 5.2645705e-06 9.9254913e-06 -1.1142583e-05 -0.0065374491 0 2213900 -0.0065374631 -0.0065374631 1.3195517e-06 5.1288738e-06 9.6683907e-06 -1.0838609e-05 -0.0065374631 0 2214000 -0.0065374766 -0.0065374766 1.2902966e-06 4.9979003e-06 9.4204427e-06 -1.0547453e-05 -0.0065374766 0 2214100 -0.0065374899 -0.0065374899 1.2614319e-06 4.8714619e-06 9.1812667e-06 -1.0268433e-05 -0.0065374899 0 2214200 -0.0065375028 -0.0065375028 1.2329892e-06 4.7493786e-06 8.9504997e-06 -1.0000911e-05 -0.0065375028 0 2214300 -0.0065375154 -0.0065375154 1.2049955e-06 4.6314781e-06 8.7277956e-06 -9.7442874e-06 -0.0065375154 0 2214400 -0.0065375277 -0.0065375277 1.1774731e-06 4.5175957e-06 8.5128242e-06 -9.4980005e-06 -0.0065375277 0 2214500 -0.0065375397 -0.0065375397 1.1504407e-06 4.4075735e-06 8.3052705e-06 -9.2615219e-06 -0.0065375397 0 2214600 -0.0065375514 -0.0065375514 1.123913e-06 4.3012605e-06 8.1048336e-06 -9.0343551e-06 -0.0065375514 0 2214700 -0.0065375629 -0.0065375629 1.0979018e-06 4.1985121e-06 7.9112266e-06 -8.8160333e-06 -0.0065375629 0 2214800 -0.0065375741 -0.0065375741 1.072416e-06 4.0991899e-06 7.7241752e-06 -8.606117e-06 -0.0065375741 0 2214900 -0.0065375851 -0.0065375851 1.0474619e-06 4.0031612e-06 7.5434176e-06 -8.4041929e-06 -0.0065375851 0 2215000 -0.0065375959 -0.0065375959 1.0230438e-06 3.9102992e-06 7.3687036e-06 -8.2098715e-06 -0.0065375959 0 2215100 -0.0065376064 -0.0065376064 9.9916356e-07 3.8204821e-06 7.1997943e-06 -8.0227857e-06 -0.0065376064 0 2215200 -0.0065376168 -0.0065376168 9.7582169e-07 3.7335935e-06 7.0364612e-06 -7.8425896e-06 -0.0065376168 0 2215300 -0.0065376269 -0.0065376269 9.5301693e-07 3.6495217e-06 6.8784859e-06 -7.6689568e-06 -0.0065376269 0 2215400 -0.0065376369 -0.0065376369 9.3074671e-07 3.5681599e-06 6.7256596e-06 -7.5015793e-06 -0.0065376369 0 2215500 -0.0065376466 -0.0065376466 9.0900723e-07 3.4894053e-06 6.5777825e-06 -7.3401661e-06 -0.0065376466 0 2215600 -0.0065376562 -0.0065376562 8.8779365e-07 3.41316e-06 6.4346636e-06 -7.1844426e-06 -0.0065376562 0 2215700 -0.0065376656 -0.0065376656 8.6710023e-07 3.3393295e-06 6.2961202e-06 -7.034149e-06 -0.0065376656 0 2215800 -0.0065376749 -0.0065376749 8.4692042e-07 3.2678237e-06 6.1619774e-06 -6.8890398e-06 -0.0065376749 0 2215900 -0.006537684 -0.006537684 8.27247e-07 3.198556e-06 6.0320677e-06 -6.7488826e-06 -0.006537684 0 2216000 -0.0065376929 -0.0065376929 8.0807218e-07 3.1314433e-06 5.9062308e-06 -6.6134576e-06 -0.0065376929 0 2216100 -0.0065377017 -0.0065377017 7.8938768e-07 3.0664061e-06 5.7843134e-06 -6.4825565e-06 -0.0065377017 0 2216200 -0.0065377104 -0.0065377104 7.7118481e-07 3.003368e-06 5.6661684e-06 -6.355982e-06 -0.0065377104 0 2216300 -0.0065377189 -0.0065377189 7.5345455e-07 2.9422557e-06 5.5516551e-06 -6.2335471e-06 -0.0065377189 0 2216400 -0.0065377273 -0.0065377273 7.3618764e-07 2.8829989e-06 5.4406386e-06 -6.1150746e-06 -0.0065377273 0 2216500 -0.0065377355 -0.0065377355 7.1937455e-07 2.8255302e-06 5.3329896e-06 -6.0003962e-06 -0.0065377355 0 2216600 -0.0065377436 -0.0065377436 7.0300566e-07 2.7697848e-06 5.2285843e-06 -5.8893522e-06 -0.0065377436 0 2216700 -0.0065377516 -0.0065377516 6.8707122e-07 2.7157007e-06 5.127304e-06 -5.7817911e-06 -0.0065377516 0 2216800 -0.0065377595 -0.0065377595 6.7156139e-07 2.6632182e-06 5.0290348e-06 -5.6775689e-06 -0.0065377595 0 2216900 -0.0065377673 -0.0065377673 6.564663e-07 2.61228e-06 4.9336676e-06 -5.5765487e-06 -0.0065377673 0 2217000 -0.006537775 -0.006537775 6.4177612e-07 2.5628312e-06 4.8410976e-06 -5.4786004e-06 -0.006537775 0 2217100 -0.0065377825 -0.0065377825 6.2748101e-07 2.5148189e-06 4.7512244e-06 -5.3836003e-06 -0.0065377825 0 2217200 -0.00653779 -0.00653779 6.1357119e-07 2.4681925e-06 4.6639516e-06 -5.2914306e-06 -0.00653779 0 2217300 -0.0065377973 -0.0065377973 6.0003698e-07 2.4229033e-06 4.5791869e-06 -5.2019793e-06 -0.0065377973 0 2217400 -0.0065378045 -0.0065378045 5.8686875e-07 2.3789045e-06 4.4968413e-06 -5.1151396e-06 -0.0065378045 0 2217500 -0.0065378117 -0.0065378117 5.7405703e-07 2.3361511e-06 4.4168298e-06 -5.0308098e-06 -0.0065378117 0 2217600 -0.0065378188 -0.0065378188 5.6159247e-07 2.2945999e-06 4.3390706e-06 -4.9488931e-06 -0.0065378188 0 2217700 -0.0065378257 -0.0065378257 5.4946582e-07 2.2542095e-06 4.2634851e-06 -4.8692971e-06 -0.0065378257 0 2217800 -0.0065378326 -0.0065378326 5.3766801e-07 2.2149399e-06 4.1899978e-06 -4.7919336e-06 -0.0065378326 0 2217900 -0.0065378394 -0.0065378394 5.2619013e-07 2.1767527e-06 4.1185364e-06 -4.7167186e-06 -0.0065378394 0 2218000 -0.0065378461 -0.0065378461 5.1502342e-07 2.1396111e-06 4.0490311e-06 -4.6435719e-06 -0.0065378461 0 2218100 -0.0065378527 -0.0065378527 5.0415931e-07 2.1034796e-06 3.9814152e-06 -4.5724169e-06 -0.0065378527 0 2218200 -0.0065378593 -0.0065378593 4.9358938e-07 2.0683241e-06 3.9156244e-06 -4.5031803e-06 -0.0065378593 0 2218300 -0.0065378658 -0.0065378658 4.833054e-07 2.0341117e-06 3.8515967e-06 -4.4357923e-06 -0.0065378658 0 2218400 -0.0065378722 -0.0065378722 4.7329934e-07 2.0008111e-06 3.7892729e-06 -4.370186e-06 -0.0065378722 0 2218500 -0.0065378785 -0.0065378785 4.6356333e-07 1.9683917e-06 3.7285959e-06 -4.3062976e-06 -0.0065378785 0 2218600 -0.0065378847 -0.0065378847 4.5408969e-07 1.9368244e-06 3.6695106e-06 -4.2440659e-06 -0.0065378847 0 2218700 -0.0065378909 -0.0065378909 4.4487094e-07 1.906081e-06 3.6119644e-06 -4.1834325e-06 -0.0065378909 0 2218800 -0.006537897 -0.006537897 4.3589976e-07 1.8761345e-06 3.5559063e-06 -4.1243415e-06 -0.006537897 0 2218900 -0.0065379031 -0.0065379031 4.2716904e-07 1.8469589e-06 3.5012874e-06 -4.0667392e-06 -0.0065379031 0 2219000 -0.006537909 -0.006537909 4.1867185e-07 1.818529e-06 3.4480608e-06 -4.0105743e-06 -0.006537909 0 2219100 -0.006537915 -0.006537915 4.1040142e-07 1.7908208e-06 3.3961812e-06 -3.9557977e-06 -0.006537915 0 2219200 -0.0065379208 -0.0065379208 4.0235116e-07 1.763811e-06 3.3456049e-06 -3.9023623e-06 -0.0065379208 0 2219300 -0.0065379266 -0.0065379266 3.945147e-07 1.7374771e-06 3.29629e-06 -3.850223e-06 -0.0065379266 0 2219400 -0.0065379323 -0.0065379323 3.8688579e-07 1.7117977e-06 3.2481961e-06 -3.7993364e-06 -0.0065379323 0 2219500 -0.006537938 -0.006537938 3.794584e-07 1.6867519e-06 3.2012842e-06 -3.7496609e-06 -0.006537938 0 2219600 -0.0065379436 -0.0065379436 3.7222663e-07 1.6623197e-06 3.1555171e-06 -3.7011569e-06 -0.0065379436 0 2219700 -0.0065379491 -0.0065379491 3.6518476e-07 1.6384818e-06 3.1108584e-06 -3.653786e-06 -0.0065379491 0 2219800 -0.0065379546 -0.0065379546 3.5832724e-07 1.6152197e-06 3.0672735e-06 -3.6075115e-06 -0.0065379546 0 2219900 -0.0065379601 -0.0065379601 3.5164869e-07 1.5925153e-06 3.0247288e-06 -3.5622981e-06 -0.0065379601 0 2220000 -0.0065379655 -0.0065379655 3.4514385e-07 1.5703515e-06 2.9831921e-06 -3.518112e-06 -0.0065379655 0 2220054 -0.0065379684 -0.0065379684 3.4170167e-07 1.5586019e-06 2.9611703e-06 -3.4946672e-06 -0.0065379684 0 Loop time of 44.05 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653623071259 -0.00653796829937 -0.00653796835269 Force two-norm initial, final = 7.33964e-05 7.30224e-06 Force max component initial, final = 6.78293e-05 1.75731e-06 Final line search alpha, max atom move = 1 1.75731e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.859 | 39.859 | 39.859 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0401 | 1.0401 | 1.0401 | 0.0 | 2.36 Output | 0.039879 | 0.039879 | 0.039879 | 0.0 | 0.09 Modify | 0.051455 | 0.051455 | 0.051455 | 0.0 | 0.12 Other | | 3.06 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2220054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220054 -0.0065336435 -0.0065336435 0.0061466944 -0.002410154 8.9772733e-05 0.020760465 -0.0065336435 0 2220100 -0.0065336727 -0.0065336727 1.2235018e-05 -0.0002665379 -8.2319028e-05 0.00038556198 -0.0065336727 0 2220200 -0.0065336962 -0.0065336962 2.2790972e-06 1.0060704e-05 1.5549907e-05 -1.8773319e-05 -0.0065336962 0 2220300 -0.0065337186 -0.0065337186 2.2455115e-06 1.0068277e-05 1.4894435e-05 -1.8226178e-05 -0.0065337186 0 2220400 -0.0065337401 -0.0065337401 2.210855e-06 9.7603416e-06 1.4431536e-05 -1.7559313e-05 -0.0065337401 0 2220500 -0.0065337608 -0.0065337608 2.1745861e-06 9.4635773e-06 1.3987573e-05 -1.6927393e-05 -0.0065337608 0 2220600 -0.0065337806 -0.0065337806 2.136995e-06 9.1781837e-06 1.3561081e-05 -1.6328279e-05 -0.0065337806 0 2220700 -0.0065337996 -0.0065337996 2.098342e-06 8.903675e-06 1.3151273e-05 -1.5759922e-05 -0.0065337996 0 2220800 -0.006533818 -0.006533818 2.0588595e-06 8.6395869e-06 1.2757405e-05 -1.5220413e-05 -0.006533818 0 2220900 -0.0065338356 -0.0065338356 2.0187552e-06 8.3854762e-06 1.2378771e-05 -1.4707981e-05 -0.0065338356 0 2221000 -0.0065338527 -0.0065338527 1.9782139e-06 8.1409207e-06 1.2014698e-05 -1.4220977e-05 -0.0065338527 0 2221100 -0.0065338691 -0.0065338691 1.9373997e-06 7.9055175e-06 1.1664548e-05 -1.3757867e-05 -0.0065338691 0 2221200 -0.006533885 -0.006533885 1.8964584e-06 7.6788822e-06 1.1327714e-05 -1.3317221e-05 -0.006533885 0 2221300 -0.0065339004 -0.0065339004 1.855519e-06 7.460648e-06 1.1003617e-05 -1.2897708e-05 -0.0065339004 0 2221400 -0.0065339153 -0.0065339153 1.8146951e-06 7.2504649e-06 1.0691708e-05 -1.2498087e-05 -0.0065339153 0 2221500 -0.0065339297 -0.0065339297 1.7740867e-06 7.0479987e-06 1.0391462e-05 -1.2117201e-05 -0.0065339297 0 2221600 -0.0065339437 -0.0065339437 1.7337813e-06 6.8529302e-06 1.0102382e-05 -1.1753968e-05 -0.0065339437 0 2221700 -0.0065339572 -0.0065339572 1.6938554e-06 6.6649547e-06 9.823992e-06 -1.140738e-05 -0.0065339572 0 2221800 -0.0065339704 -0.0065339704 1.6543753e-06 6.4837812e-06 9.55584e-06 -1.1076495e-05 -0.0065339704 0 2221900 -0.0065339832 -0.0065339832 1.6153983e-06 6.3091314e-06 9.2974948e-06 -1.0760431e-05 -0.0065339832 0 2222000 -0.0065339957 -0.0065339957 1.5769732e-06 6.1407397e-06 9.0485452e-06 -1.0458365e-05 -0.0065339957 0 2222100 -0.0065340078 -0.0065340078 1.5391418e-06 5.978352e-06 8.8085991e-06 -1.0169526e-05 -0.0065340078 0 2222200 -0.0065340197 -0.0065340197 1.5019393e-06 5.8217256e-06 8.5772827e-06 -9.8931905e-06 -0.0065340197 0 2222300 -0.0065340312 -0.0065340312 1.4653945e-06 5.6706283e-06 8.3542393e-06 -9.628684e-06 -0.0065340312 0 2222400 -0.0065340425 -0.0065340425 1.4295315e-06 5.5248383e-06 8.1391285e-06 -9.3753724e-06 -0.0065340425 0 2222500 -0.0065340535 -0.0065340535 1.3943691e-06 5.3841433e-06 7.9316254e-06 -9.1326613e-06 -0.0065340535 0 2222600 -0.0065340642 -0.0065340642 1.3599222e-06 5.2483402e-06 7.7314197e-06 -8.8999932e-06 -0.0065340642 0 2222700 -0.0065340748 -0.0065340748 1.3262018e-06 5.1172349e-06 7.5382154e-06 -8.676845e-06 -0.0065340748 0 2222800 -0.006534085 -0.006534085 1.2932153e-06 4.9906415e-06 7.3517294e-06 -8.4627249e-06 -0.006534085 0 2222900 -0.0065340951 -0.0065340951 1.2609674e-06 4.8683822e-06 7.1716915e-06 -8.2571714e-06 -0.0065340951 0 2223000 -0.006534105 -0.006534105 1.22946e-06 4.7502868e-06 6.9978434e-06 -8.0597502e-06 -0.006534105 0 2223100 -0.0065341146 -0.0065341146 1.1986926e-06 4.6361924e-06 6.8299383e-06 -7.8700528e-06 -0.0065341146 0 2223200 -0.0065341241 -0.0065341241 1.1686627e-06 4.525943e-06 6.6677402e-06 -7.6876951e-06 -0.0065341241 0 2223300 -0.0065341334 -0.0065341334 1.1393659e-06 4.4193894e-06 6.5110235e-06 -7.5123152e-06 -0.0065341334 0 2223400 -0.0065341425 -0.0065341425 1.1107962e-06 4.3163884e-06 6.3595725e-06 -7.3435721e-06 -0.0065341425 0 2223500 -0.0065341515 -0.0065341515 1.0829464e-06 4.2168031e-06 6.2131808e-06 -7.1811447e-06 -0.0065341515 0 2223600 -0.0065341603 -0.0065341603 1.0558077e-06 4.1205023e-06 6.0716509e-06 -7.0247301e-06 -0.0065341603 0 2223700 -0.0065341689 -0.0065341689 1.0293707e-06 4.0273603e-06 5.934794e-06 -6.8740423e-06 -0.0065341689 0 2223800 -0.0065341774 -0.0065341774 1.0036247e-06 3.9372567e-06 5.8024293e-06 -6.7288118e-06 -0.0065341774 0 2223900 -0.0065341858 -0.0065341858 9.7855866e-07 3.850076e-06 5.6743837e-06 -6.5887838e-06 -0.0065341858 0 2224000 -0.006534194 -0.006534194 9.5416055e-07 3.7657077e-06 5.5504915e-06 -6.4537176e-06 -0.006534194 0 2224100 -0.0065342021 -0.0065342021 9.30418e-07 3.6840456e-06 5.4305941e-06 -6.3233857e-06 -0.0065342021 0 2224200 -0.0065342101 -0.0065342101 9.0731819e-07 3.6049882e-06 5.3145395e-06 -6.1975732e-06 -0.0065342101 0 2224300 -0.006534218 -0.006534218 8.8484793e-07 3.528438e-06 5.2021823e-06 -6.0760764e-06 -0.006534218 0 2224400 -0.0065342257 -0.0065342257 8.6299382e-07 3.4543014e-06 5.0933829e-06 -5.9587028e-06 -0.0065342257 0 2224500 -0.0065342333 -0.0065342333 8.4174221e-07 3.3824889e-06 4.9880077e-06 -5.84527e-06 -0.0065342333 0 2224531 -0.0065342356 -0.0065342356 8.3548217e-07 3.3613854e-06 4.9570436e-06 -5.8119826e-06 -0.0065342356 0 Loop time of 19.6964 on 1 procs for 4477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653364350986 -0.00653423561629 -0.00653423561629 Force two-norm initial, final = 5.75558e-05 8.68488e-06 Force max component initial, final = 5.49595e-05 1.95398e-06 Final line search alpha, max atom move = 0.5 9.76989e-07 Iterations, force evaluations = 4477 4478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52026 | 0.52026 | 0.52026 | 0.0 | 2.64 Output | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.01 Modify | 0.0047936 | 0.0047936 | 0.0047936 | 0.0 | 0.02 Other | | 1.386 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2224531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224531 -0.0065305842 -0.0065305842 0.0052422327 -0.0022157056 8.6133542e-05 0.01785627 -0.0065305842 0 2224600 -0.0065306153 -0.0065306153 3.0360501e-06 -3.5311977e-05 9.4228295e-06 3.4997298e-05 -0.0065306153 0 2224700 -0.00653064 -0.00653064 2.471414e-06 1.2176777e-05 1.5311114e-05 -2.0073649e-05 -0.00653064 0 2224800 -0.0065306636 -0.0065306636 2.431083e-06 1.1864825e-05 1.478834e-05 -1.9359916e-05 -0.0065306636 0 2224900 -0.0065306863 -0.0065306863 2.3892871e-06 1.1500361e-05 1.4330792e-05 -1.8663291e-05 -0.0065306863 0 2225000 -0.0065307081 -0.0065307081 2.3462104e-06 1.1150023e-05 1.3891563e-05 -1.8002955e-05 -0.0065307081 0 2225100 -0.006530729 -0.006530729 2.3021271e-06 1.0813334e-05 1.3469681e-05 -1.7376634e-05 -0.006530729 0 2225200 -0.0065307492 -0.0065307492 2.2572816e-06 1.0489692e-05 1.3064361e-05 -1.6782209e-05 -0.0065307492 0 2225300 -0.0065307687 -0.0065307687 2.2118915e-06 1.0178525e-05 1.267486e-05 -1.6217711e-05 -0.0065307687 0 2225400 -0.0065307875 -0.0065307875 2.16615e-06 9.8792868e-06 1.2300472e-05 -1.5681308e-05 -0.0065307875 0 2225500 -0.0065308056 -0.0065308056 2.1202282e-06 9.5914586e-06 1.1940525e-05 -1.5171298e-05 -0.0065308056 0 2225600 -0.0065308232 -0.0065308232 2.0742775e-06 9.3145466e-06 1.1594381e-05 -1.4686095e-05 -0.0065308232 0 2225700 -0.0065308401 -0.0065308401 2.0284312e-06 9.0480806e-06 1.1261436e-05 -1.4224223e-05 -0.0065308401 0 2225800 -0.0065308566 -0.0065308566 1.9828064e-06 8.7916127e-06 1.0941111e-05 -1.3784305e-05 -0.0065308566 0 2225900 -0.0065308725 -0.0065308725 1.9375058e-06 8.5447162e-06 1.063286e-05 -1.3365059e-05 -0.0065308725 0 2226000 -0.006530888 -0.006530888 1.8926187e-06 8.3069844e-06 1.033616e-05 -1.2965288e-05 -0.006530888 0 2226100 -0.006530903 -0.006530903 1.8482227e-06 8.0780298e-06 1.0050513e-05 -1.2583875e-05 -0.006530903 0 2226200 -0.0065309176 -0.0065309176 1.8043846e-06 7.8574829e-06 9.7754486e-06 -1.2219778e-05 -0.0065309176 0 2226300 -0.0065309318 -0.0065309318 1.7611619e-06 7.6449912e-06 9.5105148e-06 -1.187202e-05 -0.0065309318 0 2226400 -0.0065309457 -0.0065309457 1.7186031e-06 7.4402185e-06 9.2552826e-06 -1.1539692e-05 -0.0065309457 0 2226500 -0.0065309591 -0.0065309591 1.6767492e-06 7.2428443e-06 9.0093433e-06 -1.122194e-05 -0.0065309591 0 2226600 -0.0065309723 -0.0065309723 1.6356341e-06 7.0525625e-06 8.7723069e-06 -1.0917967e-05 -0.0065309723 0 2226700 -0.0065309851 -0.0065309851 1.5952857e-06 6.8690808e-06 8.5438018e-06 -1.0627025e-05 -0.0065309851 0 2226800 -0.0065309976 -0.0065309976 1.5557262e-06 6.6921205e-06 8.3234735e-06 -1.0348415e-05 -0.0065309976 0 2226900 -0.0065310098 -0.0065310098 1.5169729e-06 6.5214152e-06 8.1109839e-06 -1.008148e-05 -0.0065310098 0 2227000 -0.0065310218 -0.0065310218 1.4790387e-06 6.3567106e-06 7.9060103e-06 -9.8256049e-06 -0.0065310218 0 2227100 -0.0065310335 -0.0065310335 1.4419323e-06 6.1977637e-06 7.7082448e-06 -9.5802115e-06 -0.0065310335 0 2227200 -0.0065310449 -0.0065310449 1.4056594e-06 6.0443422e-06 7.5173935e-06 -9.3447575e-06 -0.0065310449 0 2227300 -0.0065310561 -0.0065310561 1.3702222e-06 5.8962244e-06 7.3331758e-06 -9.1187335e-06 -0.0065310561 0 2227400 -0.0065310671 -0.0065310671 1.3356204e-06 5.7531983e-06 7.1553235e-06 -8.9016605e-06 -0.0065310671 0 2227500 -0.0065310779 -0.0065310779 1.3018512e-06 5.6150609e-06 6.9835807e-06 -8.693088e-06 -0.0065310779 0 2227600 -0.0065310885 -0.0065310885 1.2689096e-06 5.4816185e-06 6.8177027e-06 -8.4925922e-06 -0.0065310885 0 2227700 -0.0065310988 -0.0065310988 1.236789e-06 5.3526857e-06 6.6574557e-06 -8.2997743e-06 -0.0065310988 0 2227800 -0.006531109 -0.006531109 1.205481e-06 5.2280851e-06 6.5026163e-06 -8.1142584e-06 -0.006531109 0 2227900 -0.006531119 -0.006531119 1.1749759e-06 5.1076472e-06 6.3529709e-06 -7.9356904e-06 -0.006531119 0 2228000 -0.0065311288 -0.0065311288 1.1452627e-06 4.9912094e-06 6.2083152e-06 -7.7637365e-06 -0.0065311288 0 2228100 -0.0065311385 -0.0065311385 1.1163295e-06 4.8786165e-06 6.0684538e-06 -7.5980818e-06 -0.0065311385 0 2228200 -0.006531148 -0.006531148 1.0881635e-06 4.7697199e-06 5.9331999e-06 -7.4384291e-06 -0.006531148 0 2228300 -0.0065311573 -0.0065311573 1.0607512e-06 4.664377e-06 5.8023746e-06 -7.2844978e-06 -0.0065311573 0 2228400 -0.0065311665 -0.0065311665 1.0340785e-06 4.5624515e-06 5.6758069e-06 -7.1360229e-06 -0.0065311665 0 2228500 -0.0065311756 -0.0065311756 1.0081307e-06 4.4638131e-06 5.5533329e-06 -6.9927539e-06 -0.0065311756 0 2228558 -0.0065311807 -0.0065311807 9.9365911e-07 4.4090117e-06 5.4852941e-06 -6.9133285e-06 -0.0065311807 0 Loop time of 17.7281 on 1 procs for 4027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065305842337 -0.00653118070488 -0.00653118070488 Force two-norm initial, final = 5.03638e-05 9.44031e-06 Force max component initial, final = 4.7291e-05 2.10787e-06 Final line search alpha, max atom move = 0.5 1.05393e-06 Iterations, force evaluations = 4027 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.179 | 16.179 | 16.179 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40209 | 0.40209 | 0.40209 | 0.0 | 2.27 Output | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.01 Modify | 0.0043302 | 0.0043302 | 0.0043302 | 0.0 | 0.02 Other | | 1.141 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228558 -0.0065280378 -0.0065280378 0.0045683161 -0.0015631519 0.00015106758 0.015117033 -0.0065280378 0 2228600 -0.0065280571 -0.0065280571 1.5099134e-05 -0.00024186549 -9.1751745e-05 0.00037891464 -0.0065280571 0 2228700 -0.0065280798 -0.0065280798 2.4846206e-06 1.2198949e-05 1.3929812e-05 -1.8674899e-05 -0.0065280798 0 2228800 -0.0065281017 -0.0065281017 2.4348528e-06 1.2098784e-05 1.3378569e-05 -1.8172795e-05 -0.0065281017 0 2228900 -0.0065281228 -0.0065281228 2.3852628e-06 1.1736435e-05 1.2976266e-05 -1.7556913e-05 -0.0065281228 0 2229000 -0.0065281432 -0.0065281432 2.3353116e-06 1.1387634e-05 1.259021e-05 -1.6971909e-05 -0.0065281432 0 2229100 -0.0065281628 -0.0065281628 2.2851852e-06 1.1052335e-05 1.2219172e-05 -1.6415951e-05 -0.0065281628 0 2229200 -0.0065281819 -0.0065281819 2.2350483e-06 1.0729942e-05 1.1862481e-05 -1.5887278e-05 -0.0065281819 0 2229300 -0.0065282003 -0.0065282003 2.1850459e-06 1.0419889e-05 1.1519501e-05 -1.5384252e-05 -0.0065282003 0 2229400 -0.0065282181 -0.0065282181 2.135305e-06 1.0121635e-05 1.1189627e-05 -1.4905348e-05 -0.0065282181 0 2229500 -0.0065282354 -0.0065282354 2.0859368e-06 9.8346677e-06 1.0872286e-05 -1.4449144e-05 -0.0065282354 0 2229600 -0.0065282522 -0.0065282522 2.0370379e-06 9.5584975e-06 1.056693e-05 -1.4014314e-05 -0.0065282522 0 2229700 -0.0065282685 -0.0065282685 1.9886921e-06 9.2926597e-06 1.027304e-05 -1.3599624e-05 -0.0065282685 0 2229800 -0.0065282843 -0.0065282843 1.9409713e-06 9.0367113e-06 9.9901203e-06 -1.3203918e-05 -0.0065282843 0 2229900 -0.0065282997 -0.0065282997 1.893937e-06 8.7902303e-06 9.7176999e-06 -1.2826119e-05 -0.0065282997 0 2230000 -0.0065283147 -0.0065283147 1.8476413e-06 8.5528149e-06 9.4553303e-06 -1.2465221e-05 -0.0065283147 0 2230100 -0.0065283294 -0.0065283294 1.802128e-06 8.324082e-06 9.2025842e-06 -1.2120282e-05 -0.0065283294 0 2230200 -0.0065283436 -0.0065283436 1.7574331e-06 8.1036664e-06 8.9590544e-06 -1.1790422e-05 -0.0065283436 0 2230300 -0.0065283575 -0.0065283575 1.7135859e-06 7.89122e-06 8.7243531e-06 -1.1474815e-05 -0.0065283575 0 2230400 -0.0065283711 -0.0065283711 1.6706099e-06 7.6864108e-06 8.4981102e-06 -1.1172691e-05 -0.0065283711 0 2230500 -0.0065283844 -0.0065283844 1.6285228e-06 7.4889219e-06 8.2799733e-06 -1.0883327e-05 -0.0065283844 0 2230600 -0.0065283974 -0.0065283974 1.5873378e-06 7.2984512e-06 8.0696058e-06 -1.0606044e-05 -0.0065283974 0 2230700 -0.0065284101 -0.0065284101 1.5470639e-06 7.1147104e-06 7.866687e-06 -1.0340206e-05 -0.0065284101 0 2230800 -0.0065284225 -0.0065284225 1.5077061e-06 6.937424e-06 7.6709107e-06 -1.0085216e-05 -0.0065284225 0 2230900 -0.0065284347 -0.0065284347 1.4692662e-06 6.7663291e-06 7.4819847e-06 -9.8405153e-06 -0.0065284347 0 2231000 -0.0065284466 -0.0065284466 1.431743e-06 6.6011749e-06 7.29963e-06 -9.6055758e-06 -0.0065284466 0 2231100 -0.0065284584 -0.0065284584 1.3951329e-06 6.4417213e-06 7.1235803e-06 -9.3799031e-06 -0.0065284584 0 2231200 -0.0065284698 -0.0065284698 1.3594297e-06 6.2877395e-06 6.9535812e-06 -9.1630317e-06 -0.0065284698 0 2231300 -0.0065284811 -0.0065284811 1.3246255e-06 6.1390105e-06 6.7893897e-06 -8.9545238e-06 -0.0065284811 0 2231400 -0.0065284922 -0.0065284922 1.2907106e-06 5.995325e-06 6.6307736e-06 -8.7539668e-06 -0.0065284922 0 2231500 -0.0065285031 -0.0065285031 1.2576739e-06 5.8564831e-06 6.4775111e-06 -8.5609726e-06 -0.0065285031 0 2231600 -0.0065285138 -0.0065285138 1.2255028e-06 5.7222936e-06 6.32939e-06 -8.3751751e-06 -0.0065285138 0 2231700 -0.0065285243 -0.0065285243 1.1941839e-06 5.5925734e-06 6.1862075e-06 -8.1962292e-06 -0.0065285243 0 2231800 -0.0065285346 -0.0065285346 1.1637028e-06 5.4671479e-06 6.0477699e-06 -8.0238095e-06 -0.0065285346 0 2231900 -0.0065285448 -0.0065285448 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2.1376142e-06 -3.243558e-06 -0.0065290039 0 2238400 -0.0065290092 -0.0065290092 2.6817716e-07 1.9039078e-06 2.114269e-06 -3.2136454e-06 -0.0065290092 0 2238500 -0.0065290145 -0.0065290145 2.6344741e-07 1.8832238e-06 2.0914034e-06 -3.184285e-06 -0.0065290145 0 2238558 -0.0065290176 -0.0065290176 2.6075805e-07 1.8714215e-06 2.0783557e-06 -3.167503e-06 -0.0065290176 0 Loop time of 43.9434 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652803775645 -0.00652901756281 -0.00652901761566 Force two-norm initial, final = 4.31476e-05 7.26968e-06 Force max component initial, final = 4.0051e-05 1.54897e-06 Final line search alpha, max atom move = 1 1.54897e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.175 | 39.175 | 39.175 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0357 | 1.0357 | 1.0357 | 0.0 | 2.36 Output | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.05 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.25 Other | | 3.601 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2238558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238558 -0.0065269621 -0.0065269621 0.00304329 -0.001393871 0.00011232774 0.010411413 -0.0065269621 0 2238600 -0.0065269712 -0.0065269712 1.0273927e-05 -0.0001834847 -5.5101492e-05 0.00026940797 -0.0065269712 0 2238700 -0.0065269818 -0.0065269818 1.8381773e-06 7.2749899e-06 7.7404561e-06 -9.5009142e-06 -0.0065269818 0 2238800 -0.0065269921 -0.0065269921 1.7904322e-06 7.2992039e-06 7.4102359e-06 -9.3381433e-06 -0.0065269921 0 2238900 -0.0065270021 -0.0065270021 1.7441538e-06 7.1041714e-06 7.2114059e-06 -9.0831158e-06 -0.0065270021 0 2239000 -0.0065270119 -0.0065270119 1.6988667e-06 6.9156546e-06 7.0201497e-06 -8.8392042e-06 -0.0065270119 0 2239100 -0.0065270215 -0.0065270215 1.6545808e-06 6.7338659e-06 6.8357236e-06 -8.605847e-06 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-0.0065273353 0 2243800 -0.0065273406 -0.0065273406 4.9494056e-07 2.528825e-06 2.5697634e-06 -3.6137667e-06 -0.0065273406 0 2243900 -0.0065273459 -0.0065273459 4.835903e-07 2.4896298e-06 2.5299931e-06 -3.5688521e-06 -0.0065273459 0 2244000 -0.0065273511 -0.0065273511 4.7256588e-07 2.451497e-06 2.4913004e-06 -3.5250997e-06 -0.0065273511 0 2244100 -0.0065273563 -0.0065273563 4.618572e-07 2.4143908e-06 2.4536489e-06 -3.482468e-06 -0.0065273563 0 2244200 -0.0065273614 -0.0065273614 4.5145449e-07 2.3782768e-06 2.4170038e-06 -3.4409171e-06 -0.0065273614 0 2244300 -0.0065273665 -0.0065273665 4.4134826e-07 2.343122e-06 2.3813315e-06 -3.4004087e-06 -0.0065273665 0 2244400 -0.0065273716 -0.0065273716 4.3152931e-07 2.3088945e-06 2.3465998e-06 -3.3609064e-06 -0.0065273716 0 2244500 -0.0065273766 -0.0065273766 4.2198872e-07 2.2755637e-06 2.3127776e-06 -3.3223751e-06 -0.0065273766 0 2244600 -0.0065273816 -0.0065273816 4.1271785e-07 2.2431e-06 2.2798348e-06 -3.2847813e-06 -0.0065273816 0 2244700 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2.7810233e-07 1.7587317e-06 1.7882589e-06 -2.7126837e-06 -0.0065274708 0 2246600 -0.0065274752 -0.0065274752 2.7277392e-07 1.7388148e-06 1.7680426e-06 -2.6885356e-06 -0.0065274752 0 2246700 -0.0065274796 -0.0065274796 2.6758539e-07 1.7193415e-06 1.7482763e-06 -2.6648617e-06 -0.0065274796 0 2246800 -0.0065274839 -0.0065274839 2.6253252e-07 1.7002987e-06 1.7289467e-06 -2.6416478e-06 -0.0065274839 0 2246900 -0.0065274883 -0.0065274883 2.576112e-07 1.6816735e-06 1.7100407e-06 -2.6188806e-06 -0.0065274883 0 2247000 -0.0065274926 -0.0065274926 2.5281747e-07 1.6634536e-06 1.6915459e-06 -2.5965471e-06 -0.0065274926 0 2247100 -0.0065274969 -0.0065274969 2.4814749e-07 1.645627e-06 1.6734501e-06 -2.5746347e-06 -0.0065274969 0 2247200 -0.0065275011 -0.0065275011 2.4359756e-07 1.6281824e-06 1.6557417e-06 -2.5531314e-06 -0.0065275011 0 2247300 -0.0065275054 -0.0065275054 2.3916409e-07 1.6111084e-06 1.6384093e-06 -2.5320255e-06 -0.0065275054 0 2247400 -0.0065275096 -0.0065275096 2.348436e-07 1.5943944e-06 1.6214422e-06 -2.5113058e-06 -0.0065275096 0 2247500 -0.0065275138 -0.0065275138 2.3063274e-07 1.5780301e-06 1.6048297e-06 -2.4909615e-06 -0.0065275138 0 2247600 -0.006527518 -0.006527518 2.2652824e-07 1.5620052e-06 1.5885616e-06 -2.4709821e-06 -0.006527518 0 2247700 -0.0065275221 -0.0065275221 2.2252696e-07 1.5463103e-06 1.5726282e-06 -2.4513576e-06 -0.0065275221 0 2247800 -0.0065275262 -0.0065275262 2.1862585e-07 1.5309358e-06 1.5570199e-06 -2.4320782e-06 -0.0065275262 0 2247900 -0.0065275303 -0.0065275303 2.1482197e-07 1.5158728e-06 1.5417276e-06 -2.4131344e-06 -0.0065275303 0 2248000 -0.0065275344 -0.0065275344 2.1111246e-07 1.5011124e-06 1.5267423e-06 -2.3945173e-06 -0.0065275344 0 2248100 -0.0065275385 -0.0065275385 2.0749456e-07 1.4866462e-06 1.5120555e-06 -2.376218e-06 -0.0065275385 0 2248200 -0.0065275425 -0.0065275425 2.0396559e-07 1.4724661e-06 1.4976588e-06 -2.3582281e-06 -0.0065275425 0 2248300 -0.0065275465 -0.0065275465 2.0052297e-07 1.458564e-06 1.4835443e-06 -2.3405394e-06 -0.0065275465 0 2248400 -0.0065275505 -0.0065275505 1.971642e-07 1.4449323e-06 1.4697041e-06 -2.3231439e-06 -0.0065275505 0 2248500 -0.0065275545 -0.0065275545 1.9388684e-07 1.4315637e-06 1.4561308e-06 -2.306034e-06 -0.0065275545 0 2248558 -0.0065275568 -0.0065275568 1.9202235e-07 1.4239276e-06 1.4483777e-06 -2.2962383e-06 -0.0065275568 0 Loop time of 43.9641 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652696208598 -0.00652755678336 -0.00652755682292 Force two-norm initial, final = 2.975e-05 6.28991e-06 Force max component initial, final = 2.75936e-05 1.2457e-06 Final line search alpha, max atom move = 1 1.2457e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.488 | 39.488 | 39.488 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3707 | 1.3707 | 1.3707 | 0.0 | 3.12 Output | 0.0033023 | 0.0033023 | 0.0033023 | 0.0 | 0.01 Modify | 0.05166 | 0.05166 | 0.05166 | 0.0 | 0.12 Other | | 3.05 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2248558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248558 -0.0065261036 -0.0065261036 0.0021772422 -0.00063389251 0.00021430026 0.006951319 -0.0065261036 0 2248600 -0.0065261083 -0.0065261083 7.3267883e-06 -0.00011280608 -4.113667e-05 0.00017592311 -0.0065261083 0 2248700 -0.0065261147 -0.0065261147 1.3752588e-06 5.028817e-06 5.0359311e-06 -5.9389719e-06 -0.0065261147 0 2248800 -0.006526121 -0.006526121 1.3385354e-06 5.0316554e-06 4.8466757e-06 -5.862725e-06 -0.006526121 0 2248900 -0.0065261272 -0.0065261272 1.3030564e-06 4.9071901e-06 4.7262991e-06 -5.72432e-06 -0.0065261272 0 2249000 -0.0065261332 -0.0065261332 1.2685142e-06 4.7866945e-06 4.610267e-06 -5.5914187e-06 -0.0065261332 0 2249100 -0.0065261392 -0.0065261392 1.2348938e-06 4.6702865e-06 4.4981689e-06 -5.4637741e-06 -0.0065261392 0 2249200 -0.006526145 -0.006526145 1.2021791e-06 4.557811e-06 4.3898543e-06 -5.3411279e-06 -0.006526145 0 2249300 -0.0065261508 -0.0065261508 1.1703538e-06 4.4491186e-06 4.2851797e-06 -5.2232369e-06 -0.0065261508 0 2249400 -0.0065261565 -0.0065261565 1.1394006e-06 4.3440658e-06 4.1840074e-06 -5.1098713e-06 -0.0065261565 0 2249500 -0.0065261621 -0.0065261621 1.109302e-06 4.2425152e-06 4.0862054e-06 -5.0008144e-06 -0.0065261621 0 2249600 -0.0065261676 -0.0065261676 1.0800401e-06 4.1443349e-06 3.9916467e-06 -4.8958613e-06 -0.0065261676 0 2249700 -0.0065261731 -0.0065261731 1.0515965e-06 4.0493983e-06 3.9002099e-06 -4.7948187e-06 -0.0065261731 0 2249800 -0.0065261785 -0.0065261785 1.0239529e-06 3.9575842e-06 3.8117784e-06 -4.6975037e-06 -0.0065261785 0 2249900 -0.0065261838 -0.0065261838 9.9709079e-07 3.8687759e-06 3.72624e-06 -4.6037435e-06 -0.0065261838 0 2250000 -0.006526189 -0.006526189 9.7099148e-07 3.7828617e-06 3.6434873e-06 -4.5133746e-06 -0.006526189 0 2250100 -0.0065261942 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-0.0065265119 0 2258400 -0.006526515 -0.006526515 1.6062768e-07 1.1461903e-06 1.1033378e-06 -1.7676451e-06 -0.006526515 0 2258500 -0.0065265181 -0.0065265181 1.5812546e-07 1.136685e-06 1.0941825e-06 -1.7564911e-06 -0.0065265181 0 2258558 -0.0065265199 -0.0065265199 1.5670094e-07 1.1312526e-06 1.0889501e-06 -1.7500999e-06 -0.0065265199 0 Loop time of 43.891 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006526103609 -0.00652651984453 -0.00652651987525 Force two-norm initial, final = 2.02106e-05 5.54308e-06 Force max component initial, final = 1.84276e-05 1.05832e-06 Final line search alpha, max atom move = 1 1.05832e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1161 | 1.1161 | 1.1161 | 0.0 | 2.54 Output | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.09 Modify | 0.071925 | 0.071925 | 0.071925 | 0.0 | 0.16 Other | | 3.313 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2258558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258558 -0.006525841 -0.006525841 0.001027748 -0.00047133838 5.8099117e-05 0.0034964833 -0.006525841 0 2258600 -0.0065258432 -0.0065258432 3.6360362e-06 -6.2202744e-05 -1.7736743e-05 9.0847596e-05 -0.0065258432 0 2258700 -0.006525847 -0.006525847 8.0193452e-07 2.896305e-06 2.8319933e-06 -3.3224947e-06 -0.006525847 0 2258800 -0.0065258508 -0.0065258508 7.8081261e-07 2.9107279e-06 2.7281399e-06 -3.29643e-06 -0.0065258508 0 2258900 -0.0065258546 -0.0065258546 7.6044537e-07 2.8486708e-06 2.669607e-06 -3.2369417e-06 -0.0065258546 0 2259000 -0.0065258583 -0.0065258583 7.4067294e-07 2.7884223e-06 2.6130925e-06 -3.179496e-06 -0.0065258583 0 2259100 -0.006525862 -0.006525862 7.2147897e-07 2.7300846e-06 2.55837e-06 -3.1240177e-06 -0.006525862 0 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8.5566916e-07 8.0009246e-07 -1.3153675e-06 -0.0065261276 0 2268400 -0.0065261299 -0.0065261299 1.1190917e-07 8.4979917e-07 7.9459183e-07 -1.3086635e-06 -0.0065261299 0 2268500 -0.0065261323 -0.0065261323 1.1038769e-07 8.4402789e-07 7.8918384e-07 -1.3020486e-06 -0.0065261323 0 2268558 -0.0065261337 -0.0065261337 1.095205e-07 8.4072479e-07 7.8608873e-07 -1.298252e-06 -0.0065261337 0 Loop time of 43.8659 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652584100884 -0.00652613366004 -0.00652613368368 Force two-norm initial, final = 1.12469e-05 4.86144e-06 Force max component initial, final = 9.2706e-06 8.86541e-07 Final line search alpha, max atom move = 1 8.86541e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.608 | 39.608 | 39.608 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1089 | 1.1089 | 1.1089 | 0.0 | 2.53 Output | 0.0033176 | 0.0033176 | 0.0033176 | 0.0 | 0.01 Modify | 0.067997 | 0.067997 | 0.067997 | 0.0 | 0.16 Other | | 3.077 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2268558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268558 -0.0065261914 -0.0065261914 -8.268658e-05 -0.00038217321 -7.0344559e-05 0.00020445803 -0.0065261914 0 2268600 -0.0065261925 -0.0065261925 -1.3231921e-08 -1.7661038e-05 8.4825061e-06 9.1388364e-06 -0.0065261925 0 2268700 -0.0065261948 -0.0065261948 1.470922e-07 9.0049214e-07 9.0711581e-07 -1.3663313e-06 -0.0065261948 0 2268800 -0.0065261972 -0.0065261972 1.4449524e-07 9.2998369e-07 8.6545272e-07 -1.3619507e-06 -0.0065261972 0 2268900 -0.0065261996 -0.0065261996 1.4198166e-07 9.2181041e-07 8.5763577e-07 -1.3535012e-06 -0.0065261996 0 2269000 -0.0065262019 -0.0065262019 1.395339e-07 9.1371856e-07 8.5008457e-07 -1.3452014e-06 -0.0065262019 0 2269100 -0.0065262043 -0.0065262043 1.3714992e-07 9.0580142e-07 8.4269712e-07 -1.3370488e-06 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2278400 -0.0065263936 -0.0065263936 4.7191459e-08 5.4213918e-07 5.0375497e-07 -9.0431978e-07 -0.0065263936 0 2278500 -0.0065263953 -0.0065263953 4.6845724e-08 5.4011203e-07 5.0186875e-07 -9.0144361e-07 -0.0065263953 0 2278558 -0.0065263964 -0.0065263964 4.66476e-08 5.3894473e-07 5.007826e-07 -8.9978453e-07 -0.0065263964 0 Loop time of 43.8243 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652619144172 -0.00652639634296 -0.00652639636067 Force two-norm initial, final = 5.02068e-06 4.20792e-06 Force max component initial, final = 1.01339e-06 7.37218e-07 Final line search alpha, max atom move = 1 7.37218e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.478 | 39.478 | 39.478 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0928 | 1.0928 | 1.0928 | 0.0 | 2.49 Output | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.05 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.25 Other | | 3.121 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278558 -0.0065268066 -0.0065268066 -0.00063411305 0.00065960146 7.1821319e-05 -0.0026337619 -0.0065268066 0 2278600 -0.0065268077 -0.0065268077 -2.2985264e-06 5.9615818e-05 9.9774334e-06 -7.6488831e-05 -0.0065268077 0 2278700 -0.0065268095 -0.0065268095 -5.0094861e-07 -6.6546498e-07 -7.7274415e-07 -6.4636704e-08 -0.0065268095 0 2278800 -0.0065268113 -0.0065268113 -4.8521207e-07 -7.1522265e-07 -6.8728312e-07 -5.313043e-08 -0.0065268113 0 2278900 -0.006526813 -0.006526813 -4.7010909e-07 -6.8319781e-07 -6.5624367e-07 -7.0885803e-08 -0.006526813 0 2279000 -0.0065268148 -0.0065268148 -4.5551704e-07 -6.5202781e-07 -6.2638948e-07 -8.8133812e-08 -0.0065268148 0 2279100 -0.0065268165 -0.0065268165 -4.4141668e-07 -6.2187039e-07 -5.9750633e-07 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-0.0065269248 0 2286400 -0.0065269262 -0.0065269262 -5.0666408e-08 2.0352554e-07 1.9310024e-07 -5.48625e-07 -0.0065269262 0 2286500 -0.0065269275 -0.0065269275 -4.9180839e-08 2.0623673e-07 1.957001e-07 -5.4947935e-07 -0.0065269275 0 2286600 -0.0065269289 -0.0065269289 -4.7734895e-08 2.0885881e-07 1.9821463e-07 -5.5027813e-07 -0.0065269289 0 2286700 -0.0065269302 -0.0065269302 -4.6327416e-08 2.1139445e-07 2.006464e-07 -5.510231e-07 -0.0065269302 0 2286800 -0.0065269316 -0.0065269316 -4.4957243e-08 2.1384629e-07 2.0299792e-07 -5.5171594e-07 -0.0065269316 0 2286900 -0.0065269329 -0.0065269329 -4.36233e-08 2.162168e-07 2.0527158e-07 -5.5235828e-07 -0.0065269329 0 2287000 -0.0065269343 -0.0065269343 -4.2324492e-08 2.1850848e-07 2.0746975e-07 -5.529517e-07 -0.0065269343 0 2287100 -0.0065269356 -0.0065269356 -4.1059798e-08 2.2072365e-07 2.0959466e-07 -5.5349771e-07 -0.0065269356 0 2287200 -0.0065269369 -0.0065269369 -3.9828223e-08 2.2286464e-07 2.1164853e-07 -5.5399784e-07 -0.0065269369 0 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-0.0065269501 -0.0065269501 -2.9135234e-08 2.4064903e-07 2.2871559e-07 -5.5677032e-07 -0.0065269501 0 2288300 -0.0065269514 -0.0065269514 -2.8210301e-08 2.4210603e-07 2.3011448e-07 -5.5685142e-07 -0.0065269514 0 2288400 -0.0065269527 -0.0065269527 -2.7308698e-08 2.4351133e-07 2.3146386e-07 -5.5690128e-07 -0.0065269527 0 2288500 -0.006526954 -0.006526954 -2.6429728e-08 2.4486645e-07 2.3276519e-07 -5.5692082e-07 -0.006526954 0 2288558 -0.0065269548 -0.0065269548 -2.593007e-08 2.4562998e-07 2.3349848e-07 -5.5691867e-07 -0.0065269548 0 Loop time of 43.8409 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065268066448 -0.00652695476511 -0.00652695477806 Force two-norm initial, final = 8.35555e-06 3.59823e-06 Force max component initial, final = 6.9838e-06 6.31019e-07 Final line search alpha, max atom move = 1 6.31019e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3671 | 1.3671 | 1.3671 | 0.0 | 3.12 Output | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 0.01 Modify | 0.047402 | 0.047402 | 0.047402 | 0.0 | 0.11 Other | | 2.999 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2288558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2288558 -0.0065281354 -0.0065281354 -0.0018078488 0.0004141011 -0.00016801322 -0.0056696343 -0.0065281354 0 2288600 -0.0065281375 -0.0065281375 -6.1265448e-06 9.0374686e-05 4.0459607e-05 -0.00014921393 -0.0065281375 0 2288700 -0.0065281395 -0.0065281395 -1.2595129e-06 -2.2441386e-06 -2.384525e-06 8.5012493e-07 -0.0065281395 0 2288800 -0.0065281414 -0.0065281414 -1.2224176e-06 -2.2730724e-06 -2.2746676e-06 8.8048718e-07 -0.0065281414 0 2288900 -0.0065281433 -0.0065281433 -1.186787e-06 -2.2058346e-06 -2.2069911e-06 8.5246475e-07 -0.0065281433 0 2289000 -0.0065281451 -0.0065281451 -1.1523758e-06 -2.1404072e-06 -2.1415079e-06 8.2478764e-07 -0.0065281451 0 2289100 -0.0065281469 -0.0065281469 -1.1191357e-06 -2.0769291e-06 -2.077977e-06 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-1.3064483e-07 -2.0885488e-07 -0.0065282418 0 2297300 -0.0065282428 -0.0065282428 -1.5369614e-07 -1.2453043e-07 -1.2420403e-07 -2.1235398e-07 -0.0065282428 0 2297400 -0.0065282437 -0.0065282437 -1.50644e-07 -1.1825188e-07 -1.1792355e-07 -2.1575657e-07 -0.0065282437 0 2297500 -0.0065282447 -0.0065282447 -1.4766444e-07 -1.1212914e-07 -1.1179898e-07 -2.1906521e-07 -0.0065282447 0 2297600 -0.0065282456 -0.0065282456 -1.4475545e-07 -1.0615792e-07 -1.0582604e-07 -2.2228239e-07 -0.0065282456 0 2297700 -0.0065282465 -0.0065282465 -1.4191508e-07 -1.003341e-07 -1.000006e-07 -2.2541054e-07 -0.0065282465 0 2297800 -0.0065282475 -0.0065282475 -1.3914142e-07 -9.465363e-08 -9.4318624e-08 -2.2845199e-07 -0.0065282475 0 2297900 -0.0065282484 -0.0065282484 -1.3643263e-07 -8.9112629e-08 -8.8776204e-08 -2.3140907e-07 -0.0065282484 0 2298000 -0.0065282494 -0.0065282494 -1.3378694e-07 -8.3707302e-08 -8.3369555e-08 -2.3428396e-07 -0.0065282494 0 2298100 -0.0065282503 -0.0065282503 -1.3120261e-07 -7.8433985e-08 -7.8094993e-08 -2.3707887e-07 -0.0065282503 0 2298200 -0.0065282512 -0.0065282512 -1.2867799e-07 -7.3289099e-08 -7.2948967e-08 -2.3979589e-07 -0.0065282512 0 2298300 -0.0065282522 -0.0065282522 -1.2621142e-07 -6.8269184e-08 -6.7927991e-08 -2.4243707e-07 -0.0065282522 0 2298400 -0.0065282531 -0.0065282531 -1.2380134e-07 -6.3370881e-08 -6.3028708e-08 -2.4500442e-07 -0.0065282531 0 2298500 -0.006528254 -0.006528254 -1.2144623e-07 -5.8590934e-08 -5.824786e-08 -2.4749989e-07 -0.006528254 0 2298558 -0.0065282545 -0.0065282545 -1.2010487e-07 -5.5871553e-08 -5.5527987e-08 -2.4891505e-07 -0.0065282545 0 Loop time of 43.7657 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652813538774 -0.00652825452754 -0.00652825453676 Force two-norm initial, final = 1.57358e-05 3.03695e-06 Force max component initial, final = 1.50331e-05 5.26841e-07 Final line search alpha, max atom move = 1 5.26841e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.378 | 39.378 | 39.378 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0919 | 1.0919 | 1.0919 | 0.0 | 2.49 Output | 0.04415 | 0.04415 | 0.04415 | 0.0 | 0.10 Modify | 0.087988 | 0.087988 | 0.087988 | 0.0 | 0.20 Other | | 3.164 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2298558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2298558 -0.0065298414 -0.0065298414 -0.0024366677 0.0010143465 -7.182268e-05 -0.0082525269 -0.0065298414 0 2298600 -0.0065298455 -0.0065298455 -8.5771059e-06 0.00014686039 5.2897048e-05 -0.00022548876 -0.0065298455 0 2298700 -0.0065298482 -0.0065298482 -1.9725721e-06 -3.3180063e-06 -3.8414073e-06 1.2416973e-06 -0.0065298482 0 2298800 -0.0065298509 -0.0065298509 -1.9160894e-06 -3.4021264e-06 -3.657039e-06 1.3108973e-06 -0.0065298509 0 2298900 -0.0065298535 -0.0065298535 -1.8618385e-06 -3.3134237e-06 -3.5609675e-06 1.2888757e-06 -0.0065298535 0 2299000 -0.0065298559 -0.0065298559 -1.8094578e-06 -3.2268506e-06 -3.4679256e-06 1.2664027e-06 -0.0065298559 0 2299100 -0.0065298583 -0.0065298583 -1.758871e-06 -3.1427108e-06 -3.3774946e-06 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-0.006529956 -0.006529956 -2.3681599e-07 -3.5047639e-07 -3.7443191e-07 1.4460326e-08 -0.006529956 0 2308300 -0.0065299567 -0.0065299567 -2.3282706e-07 -3.4260315e-07 -3.6596874e-07 1.0090731e-08 -0.0065299567 0 2308400 -0.0065299574 -0.0065299574 -2.2892542e-07 -3.3490339e-07 -3.5769226e-07 5.8193893e-09 -0.0065299574 0 2308500 -0.0065299581 -0.0065299581 -2.2510878e-07 -3.2737262e-07 -3.4959766e-07 1.6439371e-09 -0.0065299581 0 2308558 -0.0065299585 -0.0065299585 -2.2293321e-07 -3.2308052e-07 -3.449843e-07 -7.3479569e-10 -0.0065299585 0 Loop time of 43.8142 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652984137158 -0.00652995845539 -0.00652995846214 Force two-norm initial, final = 2.26895e-05 2.59855e-06 Force max component initial, final = 2.18785e-05 4.5582e-07 Final line search alpha, max atom move = 1 4.5582e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.793 | 39.793 | 39.793 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93355 | 0.93355 | 0.93355 | 0.0 | 2.13 Output | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.10 Modify | 0.047578 | 0.047578 | 0.047578 | 0.0 | 0.11 Other | | 2.996 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2308558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2308558 -0.0065320298 -0.0065320298 -0.0031722641 0.001285827 -7.4313238e-05 -0.010728306 -0.0065320298 0 2308600 -0.0065320365 -0.0065320365 -1.1235408e-05 0.00019077014 7.0972558e-05 -0.00029544892 -0.0065320365 0 2308700 -0.0065320407 -0.0065320407 -2.6909856e-06 -4.0706379e-06 -5.2279873e-06 1.2256684e-06 -0.0065320407 0 2308800 -0.0065320448 -0.0065320448 -2.6154623e-06 -4.1942393e-06 -4.9966962e-06 1.3445486e-06 -0.0065320448 0 2308900 -0.0065320486 -0.0065320486 -2.5429174e-06 -4.0934077e-06 -4.8758758e-06 1.3405314e-06 -0.0065320486 0 2309000 -0.0065320523 -0.0065320523 -2.4728871e-06 -3.9948015e-06 -4.7586849e-06 1.3348252e-06 -0.0065320523 0 2309100 -0.0065320559 -0.0065320559 -2.4052668e-06 -3.8988311e-06 -4.6446013e-06 1.3276319e-06 -0.0065320559 0 2309200 -0.0065320593 -0.0065320593 -2.3399574e-06 -3.8054233e-06 -4.533538e-06 1.319089e-06 -0.0065320593 0 2309300 -0.0065320625 -0.0065320625 -2.2768643e-06 -3.7145059e-06 -4.4254114e-06 1.3093243e-06 -0.0065320625 0 2309400 -0.0065320657 -0.0065320657 -2.2158976e-06 -3.6260088e-06 -4.3201406e-06 1.2984566e-06 -0.0065320657 0 2309500 -0.0065320687 -0.0065320687 -2.1569716e-06 -3.539864e-06 -4.2176469e-06 1.2865961e-06 -0.0065320687 0 2309600 -0.0065320716 -0.0065320716 -2.1000047e-06 -3.4560055e-06 -4.1178535e-06 1.273845e-06 -0.0065320716 0 2309700 -0.0065320744 -0.0065320744 -2.044919e-06 -3.3743691e-06 -4.0206862e-06 1.2602983e-06 -0.0065320744 0 2309800 -0.0065320771 -0.0065320771 -1.9916404e-06 -3.2948924e-06 -3.9260725e-06 1.2460436e-06 -0.0065320771 0 2309900 -0.0065320798 -0.0065320798 -1.9400982e-06 -3.2175152e-06 -3.8339422e-06 1.2311627e-06 -0.0065320798 0 2310000 -0.0065320823 -0.0065320823 -1.8902249e-06 -3.1421786e-06 -3.7442268e-06 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-0.0065321704 0 2318200 -0.006532171 -0.006532171 -3.5715533e-07 -5.8552685e-07 -6.9403448e-07 2.0809535e-07 -0.006532171 0 2318300 -0.0065321716 -0.0065321716 -3.5159079e-07 -5.7544253e-07 -6.8200589e-07 2.0267606e-07 -0.0065321716 0 2318400 -0.0065321721 -0.0065321721 -3.4614408e-07 -5.6556879e-07 -6.7022893e-07 1.9736547e-07 -0.0065321721 0 2318500 -0.0065321727 -0.0065321727 -3.4081217e-07 -5.5590039e-07 -6.5869737e-07 1.9216126e-07 -0.0065321727 0 2318558 -0.006532173 -0.006532173 -3.3777108e-07 -5.503848e-07 -6.5211911e-07 1.8919066e-07 -0.006532173 0 Loop time of 43.7487 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653202983413 -0.00653217301795 -0.0065321730236 Force two-norm initial, final = 2.93975e-05 2.3775e-06 Force max component initial, final = 2.84362e-05 3.81875e-07 Final line search alpha, max atom move = 1 3.81875e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.186 | 39.186 | 39.186 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0178 | 1.0178 | 1.0178 | 0.0 | 2.33 Output | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.05 Modify | 0.071838 | 0.071838 | 0.071838 | 0.0 | 0.16 Other | | 3.449 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2318558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318558 -0.0065344815 -0.0065344815 -0.0035244159 0.0016059277 0.00018140088 -0.012360576 -0.0065344815 0 2318600 -0.0065344907 -0.0065344907 -1.2805046e-05 0.00021933687 9.0425051e-05 -0.00034817706 -0.0065344907 0 2318700 -0.0065344968 -0.0065344968 -3.3250495e-06 -4.3693984e-06 -6.4450711e-06 8.393211e-07 -0.0065344968 0 2318800 -0.0065345025 -0.0065345025 -3.2330434e-06 -4.5176198e-06 -6.1918689e-06 1.0103586e-06 -0.0065345025 0 2318900 -0.0065345081 -0.0065345081 -3.1446571e-06 -4.4151578e-06 -6.0512771e-06 1.0324636e-06 -0.0065345081 0 2319000 -0.0065345134 -0.0065345134 -3.0593522e-06 -4.3148182e-06 -5.9146852e-06 1.0514469e-06 -0.0065345134 0 2319100 -0.0065345185 -0.0065345185 -2.9769988e-06 -4.2170607e-06 -5.7815341e-06 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-0.0065346707 -4.7396573e-07 -7.3725143e-07 -1.0058439e-06 3.2119811e-07 -0.0065346707 0 2328300 -0.0065346713 -0.0065346713 -4.6699109e-07 -7.2605691e-07 -9.9045003e-07 3.1553367e-07 -0.0065346713 0 2328400 -0.0065346719 -0.0065346719 -4.6016047e-07 -7.1508771e-07 -9.7536711e-07 3.0997342e-07 -0.0065346719 0 2328500 -0.0065346725 -0.0065346725 -4.534702e-07 -7.0433841e-07 -9.6058763e-07 3.0451545e-07 -0.0065346725 0 2328558 -0.0065346728 -0.0065346728 -4.4965275e-07 -6.982025e-07 -9.521517e-07 3.0139596e-07 -0.0065346728 0 Loop time of 43.7053 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653448154506 -0.00653467280798 -0.0065346728139 Force two-norm initial, final = 3.39726e-05 2.43339e-06 Force max component initial, final = 3.27537e-05 3.96542e-07 Final line search alpha, max atom move = 1 3.96542e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0888 | 1.0888 | 1.0888 | 0.0 | 2.49 Output | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.05 Modify | 0.076004 | 0.076004 | 0.076004 | 0.0 | 0.17 Other | | 2.894 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2328558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328558 -0.0065378885 -0.0065378885 -0.0048481899 0.0014012162 -0.00022435209 -0.015721434 -0.0065378885 0 2328600 -0.0065379026 -0.0065379026 -1.6794249e-05 0.00026779797 0.00011591688 -0.00043409759 -0.0065379026 0 2328700 -0.0065379114 -0.0065379114 -4.0296296e-06 -4.3331422e-06 -7.8293514e-06 7.3604762e-08 -0.0065379114 0 2328800 -0.0065379198 -0.0065379198 -3.9207214e-06 -4.540723e-06 -7.5424239e-06 3.2098273e-07 -0.0065379198 0 2328900 -0.0065379278 -0.0065379278 -3.8160629e-06 -4.4439351e-06 -7.382915e-06 3.7866143e-07 -0.0065379278 0 2329000 -0.0065379356 -0.0065379356 -3.7150331e-06 -4.3489242e-06 -7.2277057e-06 4.3153054e-07 -0.0065379356 0 2329100 -0.006537943 -0.006537943 -3.6174794e-06 -4.2562628e-06 -7.0761541e-06 4.7997888e-07 -0.006537943 0 2329200 -0.0065379502 -0.0065379502 -3.5232567e-06 -4.165889e-06 -6.9281707e-06 5.2428953e-07 -0.0065379502 0 2329300 -0.0065379571 -0.0065379571 -3.4322274e-06 -4.0777412e-06 -6.7836695e-06 5.6472848e-07 -0.0065379571 0 2329400 -0.0065379637 -0.0065379637 -3.3442602e-06 -3.9917596e-06 -6.6425666e-06 6.015458e-07 -0.0065379637 0 2329500 -0.0065379701 -0.0065379701 -3.2592301e-06 -3.9078864e-06 -6.5047803e-06 6.3497655e-07 -0.0065379701 0 2329600 -0.0065379762 -0.0065379762 -3.1770182e-06 -3.8260655e-06 -6.3702308e-06 6.6524162e-07 -0.0065379762 0 2329700 -0.0065379822 -0.0065379822 -3.0975113e-06 -3.7462423e-06 -6.2388401e-06 6.9254865e-07 -0.0065379822 0 2329800 -0.0065379879 -0.0065379879 -3.0206012e-06 -3.6683641e-06 -6.1105321e-06 7.1709273e-07 -0.0065379879 0 2329900 -0.0065379934 -0.0065379934 -2.946185e-06 -3.5923795e-06 -5.9852328e-06 7.3905723e-07 -0.0065379934 0 2330000 -0.0065379987 -0.0065379987 -2.8741647e-06 -3.5182388e-06 -5.8628696e-06 7.5861437e-07 -0.0065379987 0 2330100 -0.0065380038 -0.0065380038 -2.8044464e-06 -3.4458936e-06 -5.7433717e-06 7.7592602e-07 -0.0065380038 0 2330200 -0.0065380087 -0.0065380087 -2.736941e-06 -3.3752969e-06 -5.6266702e-06 7.9114419e-07 -0.0065380087 0 2330300 -0.0065380135 -0.0065380135 -2.6715631e-06 -3.3064032e-06 -5.5126977e-06 8.0441165e-07 -0.0065380135 0 2330400 -0.0065380181 -0.0065380181 -2.6082313e-06 -3.2391681e-06 -5.4013882e-06 8.1586253e-07 -0.0065380181 0 2330500 -0.0065380226 -0.0065380226 -2.5468678e-06 -3.1735484e-06 -5.2926777e-06 8.2562275e-07 -0.0065380226 0 2330600 -0.0065380269 -0.0065380269 -2.4873984e-06 -3.1095024e-06 -5.1865032e-06 8.3381054e-07 -0.0065380269 0 2330700 -0.0065380311 -0.0065380311 -2.429752e-06 -3.0469894e-06 -5.0828036e-06 8.4053688e-07 -0.0065380311 0 2330800 -0.0065380351 -0.0065380351 -2.3738609e-06 -2.9859697e-06 -4.981519e-06 8.4590597e-07 -0.0065380351 0 2330900 -0.006538039 -0.006538039 -2.3196601e-06 -2.9264049e-06 -4.8825911e-06 8.5001557e-07 -0.006538039 0 2331000 -0.0065380428 -0.0065380428 -2.2670876e-06 -2.8682575e-06 -4.7859628e-06 8.5295739e-07 -0.0065380428 0 2331100 -0.0065380465 -0.0065380465 -2.2160841e-06 -2.8114912e-06 -4.6915785e-06 8.5481752e-07 -0.0065380465 0 2331200 -0.00653805 -0.00653805 -2.1665926e-06 -2.7560705e-06 -4.5993838e-06 8.5567664e-07 -0.00653805 0 2331300 -0.0065380535 -0.0065380535 -2.1185588e-06 -2.701961e-06 -4.5093257e-06 8.5561047e-07 -0.0065380535 0 2331400 -0.0065380568 -0.0065380568 -2.0719305e-06 -2.6491292e-06 -4.4213524e-06 8.5468995e-07 -0.0065380568 0 2331500 -0.0065380601 -0.0065380601 -2.026658e-06 -2.5975423e-06 -4.3354133e-06 8.529816e-07 -0.0065380601 0 2331600 -0.0065380633 -0.0065380633 -1.9826934e-06 -2.5471688e-06 -4.251459e-06 8.5054774e-07 -0.0065380633 0 2331700 -0.0065380663 -0.0065380663 -1.9399908e-06 -2.4979776e-06 -4.1694414e-06 8.4744676e-07 -0.0065380663 0 2331800 -0.0065380693 -0.0065380693 -1.8985063e-06 -2.4499388e-06 -4.0893133e-06 8.4373335e-07 -0.0065380693 0 2331900 -0.0065380722 -0.0065380722 -1.8581978e-06 -2.403023e-06 -4.011029e-06 8.3945869e-07 -0.0065380722 0 2332000 -0.006538075 -0.006538075 -1.8190249e-06 -2.3572018e-06 -3.9345435e-06 8.3467073e-07 -0.006538075 0 2332100 -0.0065380778 -0.0065380778 -1.7809488e-06 -2.3124474e-06 -3.8598132e-06 8.2941431e-07 -0.0065380778 0 2332200 -0.0065380804 -0.0065380804 -1.7439322e-06 -2.2687328e-06 -3.7867953e-06 8.2373135e-07 -0.0065380804 0 2332300 -0.006538083 -0.006538083 -1.7079396e-06 -2.2260318e-06 -3.7154481e-06 8.176611e-07 -0.006538083 0 2332400 -0.0065380856 -0.0065380856 -1.6729365e-06 -2.1843187e-06 -3.6457309e-06 8.1124022e-07 -0.0065380856 0 2332500 -0.006538088 -0.006538088 -1.6388899e-06 -2.1435686e-06 -3.5776042e-06 8.0450292e-07 -0.006538088 0 2332600 -0.0065380904 -0.0065380904 -1.6057683e-06 -2.1037572e-06 -3.5110291e-06 7.9748125e-07 -0.0065380904 0 2332700 -0.0065380928 -0.0065380928 -1.5735412e-06 -2.0648609e-06 -3.4459678e-06 7.9020503e-07 -0.0065380928 0 2332800 -0.0065380951 -0.0065380951 -1.5421794e-06 -2.0268568e-06 -3.3823835e-06 7.8270211e-07 -0.0065380951 0 2332900 -0.0065380973 -0.0065380973 -1.5116546e-06 -1.9897223e-06 -3.3202401e-06 7.749985e-07 -0.0065380973 0 2333000 -0.0065380995 -0.0065380995 -1.4819399e-06 -1.9534356e-06 -3.2595026e-06 7.6711839e-07 -0.0065380995 0 2333100 -0.0065381016 -0.0065381016 -1.4530093e-06 -1.9179756e-06 -3.2001367e-06 7.5908434e-07 -0.0065381016 0 2333200 -0.0065381037 -0.0065381037 -1.4248377e-06 -1.8833214e-06 -3.1421089e-06 7.5091737e-07 -0.0065381037 0 2333300 -0.0065381057 -0.0065381057 -1.3974009e-06 -1.849453e-06 -3.0853866e-06 7.4263698e-07 -0.0065381057 0 2333400 -0.0065381077 -0.0065381077 -1.3706758e-06 -1.8163507e-06 -3.0299381e-06 7.3426134e-07 -0.0065381077 0 2333500 -0.0065381096 -0.0065381096 -1.3446401e-06 -1.7839954e-06 -2.9757323e-06 7.2580734e-07 -0.0065381096 0 2333600 -0.0065381115 -0.0065381115 -1.3192722e-06 -1.7523683e-06 -2.9227389e-06 7.1729061e-07 -0.0065381115 0 2333700 -0.0065381134 -0.0065381134 -1.2945514e-06 -1.7214515e-06 -2.8709283e-06 7.087257e-07 -0.0065381134 0 2333800 -0.0065381152 -0.0065381152 -1.2704577e-06 -1.6912272e-06 -2.8202718e-06 7.0012603e-07 -0.0065381152 0 2333900 -0.006538117 -0.006538117 -1.2469718e-06 -1.6616782e-06 -2.7707412e-06 6.9150409e-07 -0.006538117 0 2334000 -0.0065381187 -0.0065381187 -1.2240752e-06 -1.6327877e-06 -2.7223092e-06 6.8287139e-07 -0.0065381187 0 2334100 -0.0065381204 -0.0065381204 -1.2017499e-06 -1.6045394e-06 -2.674949e-06 6.7423855e-07 -0.0065381204 0 2334200 -0.0065381221 -0.0065381221 -1.1799788e-06 -1.5769173e-06 -2.6286345e-06 6.656154e-07 -0.0065381221 0 2334300 -0.0065381237 -0.0065381237 -1.1587451e-06 -1.549906e-06 -2.5833403e-06 6.5701096e-07 -0.0065381237 0 2334400 -0.0065381253 -0.0065381253 -1.1380328e-06 -1.5234904e-06 -2.5390416e-06 6.4843356e-07 -0.0065381253 0 2334500 -0.0065381269 -0.0065381269 -1.1178264e-06 -1.4976558e-06 -2.4957142e-06 6.3989085e-07 -0.0065381269 0 2334600 -0.0065381284 -0.0065381284 -1.0981108e-06 -1.4723877e-06 -2.4533345e-06 6.313898e-07 -0.0065381284 0 2334700 -0.0065381299 -0.0065381299 -1.0788717e-06 -1.4476724e-06 -2.4118795e-06 6.2293684e-07 -0.0065381299 0 2334800 -0.0065381314 -0.0065381314 -1.060095e-06 -1.423496e-06 -2.3713269e-06 6.145378e-07 -0.0065381314 0 2334900 -0.0065381329 -0.0065381329 -1.0417674e-06 -1.3998455e-06 -2.3316546e-06 6.0619802e-07 -0.0065381329 0 2335000 -0.0065381343 -0.0065381343 -1.0238757e-06 -1.376708e-06 -2.2928414e-06 5.9792234e-07 -0.0065381343 0 2335100 -0.0065381357 -0.0065381357 -1.0064073e-06 -1.3540707e-06 -2.2548665e-06 5.8971516e-07 -0.0065381357 0 2335200 -0.0065381371 -0.0065381371 -9.8935024e-07 -1.3319215e-06 -2.2177096e-06 5.8158041e-07 -0.0065381371 0 2335300 -0.0065381384 -0.0065381384 -9.7269258e-07 -1.3102484e-06 -2.181351e-06 5.7352168e-07 -0.0065381384 0 2335400 -0.0065381398 -0.0065381398 -9.5642301e-07 -1.2890399e-06 -2.1457713e-06 5.6554216e-07 -0.0065381398 0 2335500 -0.0065381411 -0.0065381411 -9.4053054e-07 -1.2682846e-06 -2.1109518e-06 5.5764469e-07 -0.0065381411 0 2335600 -0.0065381424 -0.0065381424 -9.2500452e-07 -1.2479713e-06 -2.076874e-06 5.4983182e-07 -0.0065381424 0 2335700 -0.0065381436 -0.0065381436 -9.0983469e-07 -1.2280895e-06 -2.0435203e-06 5.4210574e-07 -0.0065381436 0 2335800 -0.0065381449 -0.0065381449 -8.9501111e-07 -1.2086286e-06 -2.0108731e-06 5.344684e-07 -0.0065381449 0 2335900 -0.0065381461 -0.0065381461 -8.8052412e-07 -1.1895784e-06 -1.9789154e-06 5.2692152e-07 -0.0065381461 0 2336000 -0.0065381473 -0.0065381473 -8.6636442e-07 -1.170929e-06 -1.9476308e-06 5.194665e-07 -0.0065381473 0 2336100 -0.0065381485 -0.0065381485 -8.52523e-07 -1.1526706e-06 -1.917003e-06 5.1210458e-07 -0.0065381485 0 2336200 -0.0065381496 -0.0065381496 -8.3899114e-07 -1.1347939e-06 -1.8870163e-06 5.0483674e-07 -0.0065381496 0 2336300 -0.0065381508 -0.0065381508 -8.2576036e-07 -1.1172895e-06 -1.8576554e-06 4.9766382e-07 -0.0065381508 0 2336400 -0.0065381519 -0.0065381519 -8.128225e-07 -1.1001487e-06 -1.8289052e-06 4.9058643e-07 -0.0065381519 0 2336500 -0.006538153 -0.006538153 -8.0016961e-07 -1.0833626e-06 -1.8007513e-06 4.8360506e-07 -0.006538153 0 2336600 -0.0065381541 -0.0065381541 -7.8779402e-07 -1.0669226e-06 -1.7731794e-06 4.7671999e-07 -0.0065381541 0 2336700 -0.0065381552 -0.0065381552 -7.7568831e-07 -1.0508206e-06 -1.7461757e-06 4.699314e-07 -0.0065381552 0 2336800 -0.0065381562 -0.0065381562 -7.6384523e-07 -1.0350485e-06 -1.7197265e-06 4.6323934e-07 -0.0065381562 0 2336900 -0.0065381573 -0.0065381573 -7.5225783e-07 -1.0195983e-06 -1.6938189e-06 4.566437e-07 -0.0065381573 0 2337000 -0.0065381583 -0.0065381583 -7.4091931e-07 -1.0044624e-06 -1.6684398e-06 4.501443e-07 -0.0065381583 0 2337100 -0.0065381593 -0.0065381593 -7.2982313e-07 -9.8963335e-07 -1.6435769e-06 4.4374083e-07 -0.0065381593 0 2337200 -0.0065381603 -0.0065381603 -7.189629e-07 -9.7510382e-07 -1.6192178e-06 4.3743289e-07 -0.0065381603 0 2337300 -0.0065381613 -0.0065381613 -7.0833246e-07 -9.608667e-07 -1.5953507e-06 4.3122e-07 -0.0065381613 0 2337400 -0.0065381622 -0.0065381622 -6.9792583e-07 -9.4691511e-07 -1.571964e-06 4.2510159e-07 -0.0065381622 0 2337500 -0.0065381632 -0.0065381632 -6.877372e-07 -9.3324228e-07 -1.5490464e-06 4.1907705e-07 -0.0065381632 0 2337600 -0.0065381641 -0.0065381641 -6.7776092e-07 -9.1984164e-07 -1.5265868e-06 4.1314566e-07 -0.0065381641 0 2337700 -0.0065381651 -0.0065381651 -6.6799155e-07 -9.0670679e-07 -1.5045745e-06 4.0730666e-07 -0.0065381651 0 2337800 -0.006538166 -0.006538166 -6.5842379e-07 -8.938315e-07 -1.4829991e-06 4.0155923e-07 -0.006538166 0 2337900 -0.0065381669 -0.0065381669 -6.4905248e-07 -8.8120967e-07 -1.4618503e-06 3.9590253e-07 -0.0065381669 0 2338000 -0.0065381678 -0.0065381678 -6.3987262e-07 -8.6883537e-07 -1.4411181e-06 3.9033564e-07 -0.0065381678 0 2338100 -0.0065381687 -0.0065381687 -6.3087938e-07 -8.5670283e-07 -1.4207929e-06 3.8485759e-07 -0.0065381687 0 2338200 -0.0065381695 -0.0065381695 -6.2206806e-07 -8.4480642e-07 -1.4008652e-06 3.7946743e-07 -0.0065381695 0 2338300 -0.0065381704 -0.0065381704 -6.1343408e-07 -8.3314066e-07 -1.3813257e-06 3.7416412e-07 -0.0065381704 0 2338400 -0.0065381712 -0.0065381712 -6.0497299e-07 -8.2170016e-07 -1.3621655e-06 3.6894665e-07 -0.0065381712 0 2338500 -0.0065381721 -0.0065381721 -5.9668051e-07 -8.1047974e-07 -1.3433757e-06 3.6381393e-07 -0.0065381721 0 2338558 -0.0065381726 -0.0065381726 -5.9194646e-07 -8.0407072e-07 -1.332644e-06 3.6087537e-07 -0.0065381726 0 Loop time of 43.7501 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653788851669 -0.00653817255635 -0.0065381725646 Force two-norm initial, final = 4.28892e-05 2.87353e-06 Force max component initial, final = 4.16463e-05 6.14876e-07 Final line search alpha, max atom move = 1 6.14876e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9121 | 0.9121 | 0.9121 | 0.0 | 2.08 Output | 0.023717 | 0.023717 | 0.023717 | 0.0 | 0.05 Modify | 0.051576 | 0.051576 | 0.051576 | 0.0 | 0.12 Other | | 3.4 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2338558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2338558 -0.0065414515 -0.0065414515 -0.0048969547 0.0020099745 3.0212945e-05 -0.016731051 -0.0065414515 0 2338600 -0.0065414683 -0.0065414683 -1.7334834e-05 0.00030611797 0.00011822277 -0.00047634524 -0.0065414683 0 2338700 -0.0065414797 -0.0065414797 -4.483373e-06 -3.6349243e-06 -8.9361071e-06 -8.7908762e-07 -0.0065414797 0 2338800 -0.0065414906 -0.0065414906 -4.3639592e-06 -3.9220889e-06 -8.5967401e-06 -5.7304862e-07 -0.0065414906 0 2338900 -0.0065415011 -0.0065415011 -4.2491924e-06 -3.8415504e-06 -8.4243741e-06 -4.8165265e-07 -0.0065415011 0 2339000 -0.0065415111 -0.0065415111 -4.1384134e-06 -3.7622396e-06 -8.2565358e-06 -3.9646485e-07 -0.0065415111 0 2339100 -0.0065415209 -0.0065415209 -4.0314537e-06 -3.6848864e-06 -8.0924539e-06 -3.1702092e-07 -0.0065415209 0 2339200 -0.0065415302 -0.0065415302 -3.9281535e-06 -3.6094373e-06 -7.9320415e-06 -2.4298176e-07 -0.0065415302 0 2339300 -0.0065415393 -0.0065415393 -3.8283607e-06 -3.5358389e-06 -7.7752155e-06 -1.7402764e-07 -0.0065415393 0 2339400 -0.0065415479 -0.0065415479 -3.7319304e-06 -3.4640394e-06 -7.6218947e-06 -1.0985713e-07 -0.0065415479 0 2339500 -0.0065415563 -0.0065415563 -3.6387249e-06 -3.3939889e-06 -7.4719997e-06 -5.0185991e-08 -0.0065415563 0 2339600 -0.0065415644 -0.0065415644 -3.5486129e-06 -3.3256392e-06 -7.3254532e-06 5.2538093e-09 -0.0065415644 0 2339700 -0.0065415722 -0.0065415722 -3.4614693e-06 -3.2589436e-06 -7.1821792e-06 5.6714977e-08 -0.0065415722 0 2339800 -0.0065415798 -0.0065415798 -3.377175e-06 -3.1938571e-06 -7.0421038e-06 1.0443582e-07 -0.0065415798 0 2339900 -0.0065415871 -0.0065415871 -3.2956165e-06 -3.1303359e-06 -6.9051545e-06 1.4864099e-07 -0.0065415871 0 2340000 -0.0065415941 -0.0065415941 -3.2166853e-06 -3.0683378e-06 -6.7712605e-06 1.8954235e-07 -0.0065415941 0 2340100 -0.0065416009 -0.0065416009 -3.1402783e-06 -3.0078219e-06 -6.6403527e-06 2.273396e-07 -0.0065416009 0 2340200 -0.0065416075 -0.0065416075 -3.0662969e-06 -2.9487487e-06 -6.5123632e-06 2.6222104e-07 -0.0065416075 0 2340300 -0.0065416139 -0.0065416139 -2.9946471e-06 -2.8910797e-06 -6.3872258e-06 2.943642e-07 -0.0065416139 0 2340400 -0.0065416201 -0.0065416201 -2.9252391e-06 -2.8347777e-06 -6.2648759e-06 3.2393643e-07 -0.0065416201 0 2340500 -0.006541626 -0.006541626 -2.8579871e-06 -2.7798067e-06 -6.1452501e-06 3.5109548e-07 -0.006541626 0 2340600 -0.0065416318 -0.0065416318 -2.7928093e-06 -2.7261317e-06 -6.0282863e-06 3.7599006e-07 -0.0065416318 0 2340700 -0.0065416374 -0.0065416374 -2.7296275e-06 -2.6737188e-06 -5.9139241e-06 3.9876031e-07 -0.0065416374 0 2340800 -0.0065416429 -0.0065416429 -2.6683669e-06 -2.6225351e-06 -5.802104e-06 4.1953835e-07 -0.0065416429 0 2340900 -0.0065416481 -0.0065416481 -2.608956e-06 -2.5725485e-06 -5.6927683e-06 4.3844868e-07 -0.0065416481 0 2341000 -0.0065416533 -0.0065416533 -2.5513266e-06 -2.5237282e-06 -5.5858601e-06 4.5560862e-07 -0.0065416533 0 2341100 -0.0065416582 -0.0065416582 -2.4954131e-06 -2.4760439e-06 -5.481324e-06 4.7112873e-07 -0.0065416582 0 2341200 -0.0065416631 -0.0065416631 -2.4411531e-06 -2.4294666e-06 -5.3791058e-06 4.8511315e-07 -0.0065416631 0 2341300 -0.0065416677 -0.0065416677 -2.3884867e-06 -2.3839677e-06 -5.2791524e-06 4.9766004e-07 -0.0065416677 0 2341400 -0.0065416723 -0.0065416723 -2.3373565e-06 -2.3395196e-06 -5.1814118e-06 5.0886184e-07 -0.0065416723 0 2341500 -0.0065416767 -0.0065416767 -2.2877078e-06 -2.2960956e-06 -5.0858334e-06 5.1880565e-07 -0.0065416767 0 2341600 -0.006541681 -0.006541681 -2.2394879e-06 -2.2536696e-06 -4.9923675e-06 5.2757342e-07 -0.006541681 0 2341700 -0.0065416852 -0.0065416852 -2.1926464e-06 -2.2122162e-06 -4.9009656e-06 5.3524246e-07 -0.0065416852 0 2341800 -0.0065416893 -0.0065416893 -2.1471352e-06 -2.1717108e-06 -4.8115801e-06 5.4188546e-07 -0.0065416893 0 2341900 -0.0065416933 -0.0065416933 -2.1029078e-06 -2.1321295e-06 -4.7241648e-06 5.4757089e-07 -0.0065416933 0 2342000 -0.0065416971 -0.0065416971 -2.05992e-06 -2.093449e-06 -4.6386741e-06 5.523632e-07 -0.0065416971 0 2342100 -0.0065417009 -0.0065417009 -2.0181291e-06 -2.0556466e-06 -4.5550637e-06 5.5632307e-07 -0.0065417009 0 2342200 -0.0065417046 -0.0065417046 -1.9774943e-06 -2.0187003e-06 -4.4732903e-06 5.5950759e-07 -0.0065417046 0 2342300 -0.0065417081 -0.0065417081 -1.9379765e-06 -1.9825887e-06 -4.3933113e-06 5.6197044e-07 -0.0065417081 0 2342400 -0.0065417116 -0.0065417116 -1.899538e-06 -1.9472908e-06 -4.3150853e-06 5.6376223e-07 -0.0065417116 0 2342500 -0.006541715 -0.006541715 -1.8621426e-06 -1.9127865e-06 -4.2385718e-06 5.6493044e-07 -0.006541715 0 2342600 -0.0065417184 -0.0065417184 -1.8257557e-06 -1.8790558e-06 -4.1637311e-06 5.6551978e-07 -0.0065417184 0 2342700 -0.0065417216 -0.0065417216 -1.790344e-06 -1.8460797e-06 -4.0905245e-06 5.6557227e-07 -0.0065417216 0 2342800 -0.0065417248 -0.0065417248 -1.7558753e-06 -1.8138394e-06 -4.0189141e-06 5.6512745e-07 -0.0065417248 0 2342900 -0.0065417279 -0.0065417279 -1.722319e-06 -1.7823166e-06 -3.9488629e-06 5.6422245e-07 -0.0065417279 0 2343000 -0.0065417309 -0.0065417309 -1.6896454e-06 -1.7514937e-06 -3.8803346e-06 5.6289213e-07 -0.0065417309 0 2343100 -0.0065417338 -0.0065417338 -1.6578261e-06 -1.7213534e-06 -3.813294e-06 5.6116927e-07 -0.0065417338 0 2343200 -0.0065417367 -0.0065417367 -1.6268336e-06 -1.6918788e-06 -3.7477065e-06 5.5908467e-07 -0.0065417367 0 2343300 -0.0065417396 -0.0065417396 -1.5966416e-06 -1.6630536e-06 -3.6835384e-06 5.5666722e-07 -0.0065417396 0 2343400 -0.0065417423 -0.0065417423 -1.5672248e-06 -1.6348619e-06 -3.6207565e-06 5.5394405e-07 -0.0065417423 0 2343500 -0.006541745 -0.006541745 -1.5385588e-06 -1.607288e-06 -3.5593288e-06 5.509406e-07 -0.006541745 0 2343600 -0.0065417477 -0.0065417477 -1.51062e-06 -1.580317e-06 -3.4992237e-06 5.4768074e-07 -0.0065417477 0 2343700 -0.0065417503 -0.0065417503 -1.4833858e-06 -1.553934e-06 -3.4404103e-06 5.4418688e-07 -0.0065417503 0 2343800 -0.0065417528 -0.0065417528 -1.4568345e-06 -1.5281247e-06 -3.3828588e-06 5.4047999e-07 -0.0065417528 0 2343900 -0.0065417553 -0.0065417553 -1.430945e-06 -1.5028752e-06 -3.3265396e-06 5.3657974e-07 -0.0065417553 0 2344000 -0.0065417577 -0.0065417577 -1.4056971e-06 -1.4781717e-06 -3.2714241e-06 5.3250457e-07 -0.0065417577 0 2344100 -0.0065417601 -0.0065417601 -1.3810713e-06 -1.4540012e-06 -3.2174843e-06 5.2827169e-07 -0.0065417601 0 2344200 -0.0065417625 -0.0065417625 -1.3570487e-06 -1.4303505e-06 -3.1646928e-06 5.2389728e-07 -0.0065417625 0 2344300 -0.0065417648 -0.0065417648 -1.3336112e-06 -1.4072072e-06 -3.1130228e-06 5.1939642e-07 -0.0065417648 0 2344400 -0.006541767 -0.006541767 -1.3107413e-06 -1.3845589e-06 -3.0624482e-06 5.1478321e-07 -0.006541767 0 2344500 -0.0065417692 -0.0065417692 -1.2884222e-06 -1.3623938e-06 -3.0129436e-06 5.1007087e-07 -0.0065417692 0 2344600 -0.0065417714 -0.0065417714 -1.2666375e-06 -1.3407001e-06 -2.9644841e-06 5.0527171e-07 -0.0065417714 0 2344700 -0.0065417736 -0.0065417736 -1.2453715e-06 -1.3194665e-06 -2.9170452e-06 5.0039724e-07 -0.0065417736 0 2344800 -0.0065417756 -0.0065417756 -1.224609e-06 -1.298682e-06 -2.8706032e-06 4.954582e-07 -0.0065417756 0 2344900 -0.0065417777 -0.0065417777 -1.2043354e-06 -1.2783358e-06 -2.825135e-06 4.9046457e-07 -0.0065417777 0 2345000 -0.0065417797 -0.0065417797 -1.1845365e-06 -1.2584173e-06 -2.7806179e-06 4.8542569e-07 -0.0065417797 0 2345100 -0.0065417817 -0.0065417817 -1.1651986e-06 -1.2389163e-06 -2.7370298e-06 4.8035022e-07 -0.0065417817 0 2345200 -0.0065417837 -0.0065417837 -1.1463086e-06 -1.219823e-06 -2.6943491e-06 4.7524625e-07 -0.0065417837 0 2345300 -0.0065417856 -0.0065417856 -1.1278536e-06 -1.2011274e-06 -2.6525546e-06 4.7012125e-07 -0.0065417856 0 2345400 -0.0065417875 -0.0065417875 -1.1098213e-06 -1.1828202e-06 -2.6116259e-06 4.6498222e-07 -0.0065417875 0 2345500 -0.0065417893 -0.0065417893 -1.0921998e-06 -1.1648921e-06 -2.5715428e-06 4.5983558e-07 -0.0065417893 0 2345600 -0.0065417911 -0.0065417911 -1.0749775e-06 -1.1473341e-06 -2.5322857e-06 4.5468735e-07 -0.0065417911 0 2345700 -0.0065417929 -0.0065417929 -1.0581433e-06 -1.1301374e-06 -2.4938355e-06 4.4954307e-07 -0.0065417929 0 2345800 -0.0065417947 -0.0065417947 -1.0416864e-06 -1.1132935e-06 -2.4561734e-06 4.4440784e-07 -0.0065417947 0 2345900 -0.0065417964 -0.0065417964 -1.0255963e-06 -1.0967941e-06 -2.4192812e-06 4.392864e-07 -0.0065417964 0 2346000 -0.0065417981 -0.0065417981 -1.009863e-06 -1.080631e-06 -2.383141e-06 4.3418312e-07 -0.0065417981 0 2346100 -0.0065417998 -0.0065417998 -9.944766e-07 -1.0647962e-06 -2.3477356e-06 4.2910199e-07 -0.0065417998 0 2346200 -0.0065418015 -0.0065418015 -9.7942775e-07 -1.0492821e-06 -2.3130479e-06 4.240467e-07 -0.0065418015 0 2346300 -0.0065418031 -0.0065418031 -9.6470724e-07 -1.0340811e-06 -2.2790613e-06 4.1902066e-07 -0.0065418031 0 2346400 -0.0065418047 -0.0065418047 -9.503062e-07 -1.0191859e-06 -2.2457597e-06 4.1402694e-07 -0.0065418047 0 2346500 -0.0065418063 -0.0065418063 -9.3621604e-07 -1.0045893e-06 -2.2131272e-06 4.0906837e-07 -0.0065418063 0 2346600 -0.0065418078 -0.0065418078 -9.2242845e-07 -9.9028434e-07 -2.1811485e-06 4.0414752e-07 -0.0065418078 0 2346700 -0.0065418094 -0.0065418094 -9.0893537e-07 -9.7626423e-07 -2.1498086e-06 3.9926673e-07 -0.0065418094 0 2346800 -0.0065418109 -0.0065418109 -8.9572896e-07 -9.6252232e-07 -2.1190927e-06 3.9442813e-07 -0.0065418109 0 2346900 -0.0065418124 -0.0065418124 -8.8280168e-07 -9.4905214e-07 -2.0889865e-06 3.8963362e-07 -0.0065418124 0 2347000 -0.0065418138 -0.0065418138 -8.7014619e-07 -9.3584738e-07 -2.0594761e-06 3.848849e-07 -0.0065418138 0 2347100 -0.0065418153 -0.0065418153 -8.5775538e-07 -9.2290192e-07 -2.0305477e-06 3.8018352e-07 -0.0065418153 0 2347200 -0.0065418167 -0.0065418167 -8.4562235e-07 -9.1020972e-07 -2.0021882e-06 3.7553085e-07 -0.0065418167 0 2347300 -0.0065418181 -0.0065418181 -8.3374041e-07 -8.9776494e-07 -1.9743844e-06 3.709281e-07 -0.0065418181 0 2347400 -0.0065418195 -0.0065418195 -8.2210311e-07 -8.8556192e-07 -1.9471237e-06 3.663763e-07 -0.0065418195 0 2347500 -0.0065418209 -0.0065418209 -8.1070412e-07 -8.7359505e-07 -1.9203937e-06 3.618764e-07 -0.0065418209 0 2347600 -0.0065418222 -0.0065418222 -7.9953738e-07 -8.6185893e-07 -1.8941824e-06 3.5742918e-07 -0.0065418222 0 2347700 -0.0065418236 -0.0065418236 -7.8859695e-07 -8.5034828e-07 -1.8684779e-06 3.5303532e-07 -0.0065418236 0 2347800 -0.0065418249 -0.0065418249 -7.7787709e-07 -8.3905792e-07 -1.8432687e-06 3.4869536e-07 -0.0065418249 0 2347900 -0.0065418262 -0.0065418262 -7.6737225e-07 -8.2798285e-07 -1.8185437e-06 3.4440977e-07 -0.0065418262 0 2348000 -0.0065418274 -0.0065418274 -7.57077e-07 -8.1711815e-07 -1.7942918e-06 3.4017891e-07 -0.0065418274 0 2348100 -0.0065418287 -0.0065418287 -7.469861e-07 -8.0645903e-07 -1.7705023e-06 3.3600304e-07 -0.0065418287 0 2348200 -0.00654183 -0.00654183 -7.3709446e-07 -7.9600085e-07 -1.7471649e-06 3.3188234e-07 -0.00654183 0 2348300 -0.0065418312 -0.0065418312 -7.2739712e-07 -7.8573903e-07 -1.7242693e-06 3.2781695e-07 -0.0065418312 0 2348400 -0.0065418324 -0.0065418324 -7.1788928e-07 -7.7566916e-07 -1.7018056e-06 3.2380687e-07 -0.0065418324 0 2348500 -0.0065418336 -0.0065418336 -7.0856628e-07 -7.6578689e-07 -1.679764e-06 3.1985209e-07 -0.0065418336 0 2348558 -0.0065418343 -0.0065418343 -7.0324184e-07 -7.6013947e-07 -1.6671697e-06 3.1758362e-07 -0.0065418343 0 Loop time of 43.7727 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654145148599 -0.00654183429183 -0.00654183430369 Force two-norm initial, final = 4.59163e-05 3.44354e-06 Force max component initial, final = 4.43022e-05 8.02417e-07 Final line search alpha, max atom move = 1 8.02417e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.5 | 39.5 | 39.5 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86827 | 0.86827 | 0.86827 | 0.0 | 1.98 Output | 0.023582 | 0.023582 | 0.023582 | 0.0 | 0.05 Modify | 0.067843 | 0.067843 | 0.067843 | 0.0 | 0.15 Other | | 3.313 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2348558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2348558 -0.0065455795 -0.0065455795 -0.0055199949 0.0014220264 0.00016449964 -0.018146511 -0.0065455795 0 2348600 -0.0065455994 -0.0065455994 -1.9062045e-05 0.00029556294 0.00016108344 -0.00051383251 -0.0065455994 0 2348700 -0.0065456137 -0.0065456137 -4.8397252e-06 -2.6616452e-06 -9.8461306e-06 -2.0113997e-06 -0.0065456137 0 2348800 -0.0065456274 -0.0065456274 -4.7122113e-06 -2.9094878e-06 -9.5769261e-06 -1.6502199e-06 -0.0065456274 0 2348900 -0.0065456407 -0.0065456407 -4.5896077e-06 -2.8500675e-06 -9.3944798e-06 -1.5242757e-06 -0.0065456407 0 2349000 -0.0065456534 -0.0065456534 -4.4712827e-06 -2.791618e-06 -9.2163899e-06 -1.4058402e-06 -0.0065456534 0 2349100 -0.0065456657 -0.0065456657 -4.357055e-06 -2.7346892e-06 -9.0420858e-06 -1.29439e-06 -0.0065456657 0 2349200 -0.0065456776 -0.0065456776 -4.2467525e-06 -2.6792342e-06 -8.8714856e-06 -1.1895378e-06 -0.0065456776 0 2349300 -0.0065456891 -0.0065456891 -4.1402116e-06 -2.6252063e-06 -8.7045106e-06 -1.0909179e-06 -0.0065456891 0 2349400 -0.0065457002 -0.0065457002 -4.0372763e-06 -2.5725606e-06 -8.5410839e-06 -9.9818434e-07 -0.0065457002 0 2349500 -0.0065457109 -0.0065457109 -3.9377982e-06 -2.5212544e-06 -8.3811302e-06 -9.110101e-07 -0.0065457109 0 2349600 -0.0065457212 -0.0065457212 -3.841636e-06 -2.4712464e-06 -8.2245757e-06 -8.2908608e-07 -0.0065457212 0 2349700 -0.0065457312 -0.0065457312 -3.748655e-06 -2.4224968e-06 -8.0713483e-06 -7.5212003e-07 -0.0065457312 0 2349800 -0.0065457409 -0.0065457409 -3.6587269e-06 -2.3749677e-06 -7.9213773e-06 -6.7983567e-07 -0.0065457409 0 2349900 -0.0065457503 -0.0065457503 -3.5717292e-06 -2.3286223e-06 -7.7745936e-06 -6.1197178e-07 -0.0065457503 0 2350000 -0.0065457594 -0.0065457594 -3.4875454e-06 -2.2834253e-06 -7.6309295e-06 -5.4828137e-07 -0.0065457594 0 2350100 -0.0065457682 -0.0065457682 -3.4060641e-06 -2.2393429e-06 -7.4903186e-06 -4.8853094e-07 -0.0065457682 0 2350200 -0.0065457767 -0.0065457767 -3.3271793e-06 -2.1963423e-06 -7.3526958e-06 -4.3249972e-07 -0.0065457767 0 2350300 -0.006545785 -0.006545785 -3.2507895e-06 -2.1543919e-06 -7.2179976e-06 -3.7997897e-07 -0.006545785 0 2350400 -0.006545793 -0.006545793 -3.1767981e-06 -2.1134614e-06 -7.0861615e-06 -3.3077135e-07 -0.006545793 0 2350500 -0.0065458008 -0.0065458008 -3.1051127e-06 -2.0735216e-06 -6.9571264e-06 -2.8469021e-07 -0.0065458008 0 2350600 -0.0065458083 -0.0065458083 -3.0356452e-06 -2.034544e-06 -6.8308324e-06 -2.4155915e-07 -0.0065458083 0 2350700 -0.0065458156 -0.0065458156 -2.9683112e-06 -1.9965015e-06 -6.7072208e-06 -2.0121136e-07 -0.0065458156 0 2350800 -0.0065458227 -0.0065458227 -2.9030304e-06 -1.9593677e-06 -6.5862342e-06 -1.6348914e-07 -0.0065458227 0 2350900 -0.0065458297 -0.0065458297 -2.8397256e-06 -1.9231172e-06 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2.0613801e-07 -0.006546076 0 2358200 -0.0065460778 -0.0065460778 -8.3995084e-07 -6.3035374e-07 -2.0933489e-06 2.0385012e-07 -0.0065460778 0 2358300 -0.0065460796 -0.0065460796 -8.294491e-07 -6.2272937e-07 -2.0671957e-06 2.0157775e-07 -0.0065460796 0 2358400 -0.0065460813 -0.0065460813 -8.1914819e-07 -6.1524314e-07 -2.0415236e-06 1.9932219e-07 -0.0065460813 0 2358500 -0.0065460831 -0.0065460831 -8.0904318e-07 -6.0789199e-07 -2.0163222e-06 1.9708461e-07 -0.0065460831 0 2358558 -0.0065460841 -0.0065460841 -8.0327015e-07 -6.0368904e-07 -2.0019169e-06 1.9579547e-07 -0.0065460841 0 Loop time of 43.5446 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654557954623 -0.00654608404744 -0.00654608406449 Force two-norm initial, final = 4.96778e-05 4.12877e-06 Force max component initial, final = 4.8029e-05 9.86941e-07 Final line search alpha, max atom move = 1 9.86941e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0637 | 1.0637 | 1.0637 | 0.0 | 2.44 Output | 0.0032678 | 0.0032678 | 0.0032678 | 0.0 | 0.01 Modify | 0.088184 | 0.088184 | 0.088184 | 0.0 | 0.20 Other | | 2.988 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358558 -0.0065500784 -0.0065500784 -0.0058027659 0.0011503936 0.00037734432 -0.018936036 -0.0065500784 0 2358600 -0.0065501006 -0.0065501006 -1.965531e-05 0.00029083795 0.00018986002 -0.0005396639 -0.0065501006 0 2358700 -0.0065501174 -0.0065501174 -4.9459483e-06 -1.2430527e-06 -1.0457287e-05 -3.1375056e-06 -0.0065501174 0 2358800 -0.0065501336 -0.0065501336 -4.8169132e-06 -1.4821238e-06 -1.0235179e-05 -2.7334369e-06 -0.0065501336 0 2358900 -0.0065501492 -0.0065501492 -4.6928004e-06 -1.4490629e-06 -1.0048597e-05 -2.5807412e-06 -0.0065501492 0 2359000 -0.0065501643 -0.0065501643 -4.5730442e-06 -1.4165956e-06 -9.8661712e-06 -2.4363659e-06 -0.0065501643 0 2359100 -0.006550179 -0.006550179 -4.4574599e-06 -1.3851661e-06 -9.6874578e-06 -2.2997558e-06 -0.006550179 0 2359200 -0.0065501931 -0.0065501931 -4.3458716e-06 -1.3547333e-06 -9.5123807e-06 -2.1705008e-06 -0.0065501931 0 2359300 -0.0065502068 -0.0065502068 -4.2381122e-06 -1.325257e-06 -9.3408668e-06 -2.0482127e-06 -0.0065502068 0 2359400 -0.00655022 -0.00655022 -4.1340223e-06 -1.2966989e-06 -9.1728445e-06 -1.9325236e-06 -0.00655022 0 2359500 -0.0065502328 -0.0065502328 -4.0334504e-06 -1.2690225e-06 -9.0082436e-06 -1.8230852e-06 -0.0065502328 0 2359600 -0.0065502453 -0.0065502453 -3.936252e-06 -1.2421932e-06 -8.8469954e-06 -1.7195674e-06 -0.0065502453 0 2359700 -0.0065502573 -0.0065502573 -3.8422894e-06 -1.216178e-06 -8.6890324e-06 -1.6216578e-06 -0.0065502573 0 2359800 -0.006550269 -0.006550269 -3.7514313e-06 -1.1909453e-06 -8.5342886e-06 -1.5290601e-06 -0.006550269 0 2359900 -0.0065502803 -0.0065502803 -3.6635527e-06 -1.166465e-06 -8.3826992e-06 -1.4414939e-06 -0.0065502803 0 2360000 -0.0065502913 -0.0065502913 -3.5785342e-06 -1.1427086e-06 -8.2342008e-06 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final = 5.0094e-05 1.17432e-06 Final line search alpha, max atom move = 1 1.17432e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.37 Output | 0.0032732 | 0.0032732 | 0.0032732 | 0.0 | 0.01 Modify | 0.051488 | 0.051488 | 0.051488 | 0.0 | 0.12 Other | | 3.233 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2368558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2368558 -0.0065549619 -0.0065549619 -0.0057395691 0.00085265013 0.00093790396 -0.019009261 -0.0065549619 0 2368600 -0.006554985 -0.006554985 -1.9069155e-05 0.0002637438 0.00022863033 -0.0005495816 -0.006554985 0 2368700 -0.0065550036 -0.0065550036 -4.7692401e-06 3.5429063e-07 -1.0560225e-05 -4.1017854e-06 -0.0065550036 0 2368800 -0.0065550216 -0.0065550216 -4.6461564e-06 1.7028124e-07 -1.0433059e-05 -3.6756917e-06 -0.0065550216 0 2368900 -0.006555039 -0.006555039 -4.527694e-06 1.7517411e-07 -1.0249816e-05 -3.5084399e-06 -0.006555039 0 2369000 -0.0065550558 -0.0065550558 -4.4134252e-06 1.7973165e-07 -1.0070315e-05 -3.3496925e-06 -0.0065550558 0 2369100 -0.0065550721 -0.0065550721 -4.3031713e-06 1.8373955e-07 -9.894353e-06 -3.1989004e-06 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-0.0065554955 0 2373700 -0.0065555011 -0.0065555011 -1.7015989e-06 1.3201483e-07 -4.6538378e-06 -5.8297384e-07 -0.0065555011 0 2373800 -0.0065555065 -0.0065555065 -1.674601e-06 1.2966309e-07 -4.5849923e-06 -5.684737e-07 -0.0065555065 0 2373900 -0.0065555119 -0.0065555119 -1.6482658e-06 1.2733109e-07 -4.5174916e-06 -5.5463696e-07 -0.0065555119 0 2374000 -0.0065555172 -0.0065555172 -1.6225726e-06 1.2502018e-07 -4.4513078e-06 -5.4143024e-07 -0.0065555172 0 2374100 -0.0065555224 -0.0065555224 -1.5975013e-06 1.2273157e-07 -4.3864136e-06 -5.288219e-07 -0.0065555224 0 2374200 -0.0065555275 -0.0065555275 -1.5730325e-06 1.2046638e-07 -4.322782e-06 -5.1678182e-07 -0.0065555275 0 2374300 -0.0065555326 -0.0065555326 -1.5491475e-06 1.1822559e-07 -4.2603867e-06 -5.0528147e-07 -0.0065555326 0 2374400 -0.0065555375 -0.0065555375 -1.5258285e-06 1.1601011e-07 -4.1992019e-06 -4.9429369e-07 -0.0065555375 0 2374500 -0.0065555424 -0.0065555424 -1.5030581e-06 1.1382075e-07 -4.1392024e-06 -4.8379272e-07 -0.0065555424 0 2374600 -0.0065555473 -0.0065555473 -1.4808197e-06 1.1165821e-07 -4.0803633e-06 -4.737541e-07 -0.0065555473 0 2374700 -0.006555552 -0.006555552 -1.4590973e-06 1.095231e-07 -4.0226604e-06 -4.641546e-07 -0.006555552 0 2374800 -0.0065555567 -0.0065555567 -1.4378753e-06 1.07416e-07 -3.9660698e-06 -4.5497214e-07 -0.0065555567 0 2374900 -0.0065555613 -0.0065555613 -1.4171389e-06 1.0533734e-07 -3.9105683e-06 -4.4618579e-07 -0.0065555613 0 2375000 -0.0065555659 -0.0065555659 -1.3968737e-06 1.0328757e-07 -3.8561329e-06 -4.3777565e-07 -0.0065555659 0 2375100 -0.0065555704 -0.0065555704 -1.3770657e-06 1.01267e-07 -3.8027414e-06 -4.2972279e-07 -0.0065555704 0 2375200 -0.0065555748 -0.0065555748 -1.3577017e-06 9.9275915e-08 -3.7503718e-06 -4.2200932e-07 -0.0065555748 0 2375300 -0.0065555792 -0.0065555792 -1.3387687e-06 9.731454e-08 -3.6990026e-06 -4.1461819e-07 -0.0065555792 0 2375400 -0.0065556414 -0.0065556414 -1.33062e-06 4.0098174e-07 -4.1760981e-06 -2.1674359e-07 -0.0065556414 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-0.0065558018 -0.0065558018 -9.3966259e-07 5.3461909e-08 -2.5905413e-06 -2.8190835e-07 -0.0065558018 0 2378300 -0.0065558049 -0.0065558049 -9.2921441e-07 5.2314541e-08 -2.5605628e-06 -2.7939495e-07 -0.0065558049 0 2378400 -0.006555808 -0.006555808 -9.1895783e-07 5.1190649e-08 -2.5311153e-06 -2.7694883e-07 -0.006555808 0 2378500 -0.0065558111 -0.0065558111 -9.0888817e-07 5.008988e-08 -2.5021877e-06 -2.7456666e-07 -0.0065558111 0 2378558 -0.0065558128 -0.0065558128 -9.0313161e-07 4.9461872e-08 -2.4856437e-06 -2.7321306e-07 -0.0065558128 0 Loop time of 43.635 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655496188996 -0.00655581280484 -0.00655581283502 Force two-norm initial, final = 5.22272e-05 5.4933e-06 Force max component initial, final = 5.02607e-05 1.3007e-06 Final line search alpha, max atom move = 1 1.3007e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.338 | 39.338 | 39.338 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89619 | 0.89619 | 0.89619 | 0.0 | 2.05 Output | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.01 Modify | 0.088193 | 0.088193 | 0.088193 | 0.0 | 0.20 Other | | 3.31 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2378558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2378558 -0.0065597683 -0.0065597683 -0.0055540903 0.00017501391 0.0013661574 -0.018203442 -0.0065597683 0 2378600 -0.0065597902 -0.0065597902 -1.7798223e-05 0.00020960674 0.00026483474 -0.00052783615 -0.0065597902 0 2378700 -0.0065598091 -0.0065598091 -4.2457589e-06 1.7845847e-06 -9.9091551e-06 -4.6127063e-06 -0.0065598091 0 2378800 -0.0065598273 -0.0065598273 -4.1369206e-06 1.7014374e-06 -9.9130582e-06 -4.199141e-06 -0.0065598273 0 2378900 -0.006559845 -0.006559845 -4.0320951e-06 1.6809681e-06 -9.7424296e-06 -4.0348238e-06 -0.006559845 0 2379000 -0.0065598622 -0.0065598622 -3.9310465e-06 1.6602865e-06 -9.5749558e-06 -3.8784701e-06 -0.0065598622 0 2379100 -0.0065598789 -0.0065598789 -3.8336122e-06 1.639509e-06 -9.4107673e-06 -3.7295784e-06 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0 2380100 -0.0065600218 -0.0065600218 -3.0273944e-06 1.4319271e-06 -7.9361356e-06 -2.5779749e-06 -0.0065600218 0 2380200 -0.0065600341 -0.0065600341 -2.9609596e-06 1.4116174e-06 -7.8041364e-06 -2.4903598e-06 -0.0065600341 0 2380300 -0.0065600461 -0.0065600461 -2.8966961e-06 1.3914494e-06 -7.6747335e-06 -2.4068041e-06 -0.0065600461 0 2380400 -0.0065600578 -0.0065600578 -2.8345167e-06 1.3714343e-06 -7.5478762e-06 -2.3271083e-06 -0.0065600578 0 2380500 -0.0065600692 -0.0065600692 -2.7743385e-06 1.3515825e-06 -7.4235149e-06 -2.2510832e-06 -0.0065600692 0 2380600 -0.0065600804 -0.0065600804 -2.716082e-06 1.3319034e-06 -7.3016007e-06 -2.1785488e-06 -0.0065600804 0 2380700 -0.0065600912 -0.0065600912 -2.6596714e-06 1.3124054e-06 -7.1820857e-06 -2.1093341e-06 -0.0065600912 0 2380800 -0.0065601019 -0.0065601019 -2.6050344e-06 1.2930964e-06 -7.0649229e-06 -2.0432768e-06 -0.0065601019 0 2380900 -0.0065601122 -0.0065601122 -2.5521018e-06 1.2739833e-06 -6.9500661e-06 -1.9802226e-06 -0.0065601122 0 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evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.319 | 39.319 | 39.319 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1535 | 1.1535 | 1.1535 | 0.0 | 2.64 Output | 0.0032711 | 0.0032711 | 0.0032711 | 0.0 | 0.01 Modify | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.26 Other | | 3.074 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2388558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2388558 -0.0065642879 -0.0065642879 -0.0051720816 -0.0008776198 0.0017018584 -0.016340483 -0.0065642879 0 2388600 -0.0065643064 -0.0065643064 -1.5765156e-05 0.0001234065 0.00029833195 -0.00046903392 -0.0065643064 0 2388700 -0.0065643235 -0.0065643235 -3.4206865e-06 2.578443e-06 -8.3340294e-06 -4.506473e-06 -0.0065643235 0 2388800 -0.0065643401 -0.0065643401 -3.3344005e-06 2.6569186e-06 -8.5140728e-06 -4.1460474e-06 -0.0065643401 0 2388900 -0.0065643563 -0.0065643563 -3.2511843e-06 2.6196167e-06 -8.3685292e-06 -4.0046405e-06 -0.0065643563 0 2389000 -0.006564372 -0.006564372 -3.1710324e-06 2.5820301e-06 -8.2252852e-06 -3.8698422e-06 -0.006564372 0 2389100 -0.0065643873 -0.0065643873 -3.093811e-06 2.5447275e-06 -8.0849132e-06 -3.7412472e-06 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-0.0065650355 -0.0065650355 -7.8729091e-07 6.8839683e-07 -2.2473182e-06 -8.0295135e-07 -0.0065650355 0 2398300 -0.0065650393 -0.0065650393 -7.8011283e-07 6.8027815e-07 -2.2236058e-06 -7.970109e-07 -0.0065650393 0 2398400 -0.0065650431 -0.0065650431 -7.7305572e-07 6.7230439e-07 -2.2003011e-06 -7.9117041e-07 -0.0065650431 0 2398500 -0.0065650469 -0.0065650469 -7.661166e-07 6.6447267e-07 -2.1773959e-06 -7.8542661e-07 -0.0065650469 0 2398558 -0.0065650491 -0.0065650491 -7.6214486e-07 6.5999423e-07 -2.1642905e-06 -7.8213827e-07 -0.0065650491 0 Loop time of 43.472 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656428785615 -0.0065650490304 -0.00656504906781 Force two-norm initial, final = 4.54259e-05 6.11551e-06 Force max component initial, final = 4.31613e-05 1.39403e-06 Final line search alpha, max atom move = 1 1.39403e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1054 | 1.1054 | 1.1054 | 0.0 | 2.54 Output | 0.023596 | 0.023596 | 0.023596 | 0.0 | 0.05 Modify | 0.031211 | 0.031211 | 0.031211 | 0.0 | 0.07 Other | | 2.963 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2398558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2398558 -0.0065681312 -0.0065681312 -0.0042139244 -0.0019365532 0.0024535153 -0.013158735 -0.0065681312 0 2398600 -0.0065681446 -0.0065681446 -1.2256326e-05 1.5929796e-06 0.00033784807 -0.00037621003 -0.0065681446 0 2398700 -0.006568158 -0.006568158 -2.4029943e-06 2.3100725e-06 -5.8274518e-06 -3.6916034e-06 -0.006568158 0 2398800 -0.006568171 -0.006568171 -2.3454232e-06 2.6334766e-06 -6.2478235e-06 -3.4219226e-06 -0.006568171 0 2398900 -0.0065681837 -0.0065681837 -2.2896873e-06 2.5939385e-06 -6.1410217e-06 -3.3219787e-06 -0.0065681837 0 2399000 -0.0065681961 -0.0065681961 -2.2360427e-06 2.5537082e-06 -6.0352679e-06 -3.2265684e-06 -0.0065681961 0 2399100 -0.0065682082 -0.0065682082 -2.1843964e-06 2.5139773e-06 -5.9317408e-06 -3.1354256e-06 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-0.0065687685 -0.0065687685 -6.4323026e-07 6.8220756e-07 -1.7140998e-06 -8.9779858e-07 -0.0065687685 0 2408300 -0.0065687722 -0.0065687722 -6.3819417e-07 6.7454265e-07 -1.6971556e-06 -8.9196954e-07 -0.0065687722 0 2408400 -0.0065687758 -0.0065687758 -6.3323624e-07 6.6701472e-07 -1.6804997e-06 -8.8622373e-07 -0.0065687758 0 2408500 -0.0065687794 -0.0065687794 -6.2835464e-07 6.5962092e-07 -1.664126e-06 -8.805588e-07 -0.0065687794 0 2408558 -0.0065687815 -0.0065687815 -6.2555756e-07 6.553929e-07 -1.6547563e-06 -8.773093e-07 -0.0065687815 0 Loop time of 43.7912 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656813117125 -0.006568781463 -0.00656878149878 Force two-norm initial, final = 3.75769e-05 5.98175e-06 Force max component initial, final = 3.47422e-05 1.3183e-06 Final line search alpha, max atom move = 1 1.3183e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.037 | 39.037 | 39.037 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0622 | 1.0622 | 1.0622 | 0.0 | 2.43 Output | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.01 Modify | 0.092489 | 0.092489 | 0.092489 | 0.0 | 0.21 Other | | 3.596 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2408558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408558 -0.006570674 -0.006570674 -0.0025370427 -0.0028104734 0.0034687296 -0.0082693842 -0.006570674 0 2408600 -0.0065706816 -0.0065706816 -7.2005179e-06 -0.00014581874 0.00036384245 -0.00023962526 -0.0065706816 0 2408700 -0.00657069 -0.00657069 -1.3931951e-06 1.0196535e-06 -2.8416254e-06 -2.3576132e-06 -0.00657069 0 2408800 -0.0065706983 -0.0065706983 -1.3646407e-06 1.6353646e-06 -3.52235e-06 -2.2069368e-06 -0.0065706983 0 2408900 -0.0065707063 -0.0065707063 -1.3366453e-06 1.6098924e-06 -3.4632949e-06 -2.1565333e-06 -0.0065707063 0 2409000 -0.0065707142 -0.0065707142 -1.3096945e-06 1.5829709e-06 -3.4037241e-06 -2.1083304e-06 -0.0065707142 0 2409100 -0.0065707219 -0.0065707219 -1.2837418e-06 1.5564854e-06 -3.3454946e-06 -2.0622162e-06 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-0.0065713611 0 2418200 -0.0065713642 -0.0065713642 -4.9130063e-07 4.3847012e-07 -1.0819169e-06 -8.3045511e-07 -0.0065713642 0 2418300 -0.0065713673 -0.0065713673 -4.8811517e-07 4.3369918e-07 -1.0721788e-06 -8.2586592e-07 -0.0065713673 0 2418400 -0.0065713704 -0.0065713704 -4.8497339e-07 4.290142e-07 -1.0626027e-06 -8.2133165e-07 -0.0065713704 0 2418500 -0.0065713735 -0.0065713735 -4.8187428e-07 4.2441337e-07 -1.0531853e-06 -8.1685091e-07 -0.0065713735 0 2418558 -0.0065713752 -0.0065713752 -4.8009596e-07 4.2178274e-07 -1.0477945e-06 -8.1427611e-07 -0.0065713752 0 Loop time of 43.627 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657067402845 -0.00657137521365 -0.00657137524422 Force two-norm initial, final = 2.64737e-05 5.52854e-06 Force max component initial, final = 2.18257e-05 1.15884e-06 Final line search alpha, max atom move = 1 1.15884e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.439 | 39.439 | 39.439 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91487 | 0.91487 | 0.91487 | 0.0 | 2.10 Output | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.05 Modify | 0.08819 | 0.08819 | 0.08819 | 0.0 | 0.20 Other | | 3.161 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2418558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2418558 -0.0065721015 -0.0065721015 -0.00096355983 -0.003822937 0.0042601222 -0.0033278647 -0.0065721015 0 2418600 -0.0065721058 -0.0065721058 -2.7892236e-06 -0.00029320835 0.00038195753 -9.7116845e-05 -0.0065721058 0 2418700 -0.0065721101 -0.0065721101 -6.8243334e-07 -5.294276e-07 -3.4584766e-07 -1.1720248e-06 -0.0065721101 0 2418800 -0.0065721143 -0.0065721143 -6.7403105e-07 3.7704581e-07 -1.2737776e-06 -1.1253614e-06 -0.0065721143 0 2418900 -0.0065721185 -0.0065721185 -6.6525746e-07 3.724894e-07 -1.2566308e-06 -1.111631e-06 -0.0065721185 0 2419000 -0.0065721227 -0.0065721227 -6.5675884e-07 3.6549472e-07 -1.2373864e-06 -1.0983849e-06 -0.0065721227 0 2419100 -0.0065721267 -0.0065721267 -6.4852482e-07 3.5863058e-07 -1.2185838e-06 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-6.2488622e-07 -0.0065723907 0 2428200 -0.006572393 -0.006572393 -3.3578001e-07 8.509458e-08 -4.7015394e-07 -6.2228066e-07 -0.006572393 0 2428300 -0.0065723952 -0.0065723952 -3.3418677e-07 8.410693e-08 -4.6697232e-07 -6.1969491e-07 -0.0065723952 0 2428400 -0.0065723974 -0.0065723974 -3.3260929e-07 8.3138225e-08 -4.6383741e-07 -6.1712868e-07 -0.0065723974 0 2428500 -0.0065723997 -0.0065723997 -3.3104726e-07 8.2188064e-08 -4.6074819e-07 -6.1458164e-07 -0.0065723997 0 2428558 -0.006572401 -0.006572401 -3.3014826e-07 8.1645288e-08 -4.5897702e-07 -6.1311305e-07 -0.006572401 0 Loop time of 43.6249 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657210152785 -0.00657240094086 -0.00657240096306 Force two-norm initial, final = 1.86744e-05 4.71158e-06 Force max component initial, final = 1.12413e-05 9.11295e-07 Final line search alpha, max atom move = 1 9.11295e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83736 | 0.83736 | 0.83736 | 0.0 | 1.92 Output | 0.0033371 | 0.0033371 | 0.0033371 | 0.0 | 0.01 Modify | 0.031198 | 0.031198 | 0.031198 | 0.0 | 0.07 Other | | 3.016 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2428558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2428558 -0.0065720369 -0.0065720369 0.000470046 -0.0045821664 0.0049123222 0.0010799822 -0.0065720369 0 2428600 -0.0065720406 -0.0065720406 9.0984389e-07 -0.00041305714 0.00038900219 2.6784475e-05 -0.0065720406 0 2428700 -0.0065720427 -0.0065720427 -2.954104e-07 -1.2668205e-06 9.6455382e-07 -5.8396452e-07 -0.0065720427 0 2428800 -0.0065721027 -0.0065721027 -4.2090052e-05 -6.0140648e-05 -5.6989236e-05 -9.1402705e-06 -0.0065721027 0 2428900 -0.0065721047 -0.0065721047 -2.951721e-07 -1.5341276e-07 -1.5528813e-07 -5.7681541e-07 -0.0065721047 0 2429000 -0.0065721068 -0.0065721068 -2.9415784e-07 -1.4048614e-07 -1.5154201e-07 -5.9044537e-07 -0.0065721068 0 2429100 -0.0065721089 -0.0065721089 -2.9316089e-07 -1.4042185e-07 -1.5158888e-07 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-1.2774448e-07 -4.1229969e-07 -0.0065723242 0 2438200 -0.0065723257 -0.0065723257 -2.180578e-07 -1.1586141e-07 -1.2737073e-07 -4.1094124e-07 -0.0065723257 0 2438300 -0.0065723271 -0.0065723271 -2.173689e-07 -1.1551825e-07 -1.2699811e-07 -4.0959033e-07 -0.0065723271 0 2438400 -0.0065723286 -0.0065723286 -2.1668324e-07 -1.1517622e-07 -1.2662662e-07 -4.0824688e-07 -0.0065723286 0 2438500 -0.0065723301 -0.0065723301 -2.160008e-07 -1.1483532e-07 -1.2625624e-07 -4.0691083e-07 -0.0065723301 0 2438558 -0.006572331 -0.006572331 -2.1560645e-07 -1.1463811e-07 -1.2604195e-07 -4.0613927e-07 -0.006572331 0 Loop time of 43.7219 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657203690195 -0.0065723309466 -0.00657233096133 Force two-norm initial, final = 1.85285e-05 3.83862e-06 Force max component initial, final = 1.29611e-05 7.32429e-07 Final line search alpha, max atom move = 1 7.32429e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2367 | 1.2367 | 1.2367 | 0.0 | 2.83 Output | 0.023644 | 0.023644 | 0.023644 | 0.0 | 0.05 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.25 Other | | 2.871 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2438558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2438558 -0.0065710022 -0.0065710022 0.0017329022 0.00028783145 -0.00085175594 0.005762631 -0.0065710022 0 2438600 -0.0065710047 -0.0065710047 3.9303197e-06 -3.0765589e-05 -0.00012540175 0.00016795829 -0.0065710047 0 2438700 -0.006571007 -0.006571007 -1.570538e-07 2.7724311e-07 1.5698373e-07 -9.0538825e-07 -0.006571007 0 2438800 -0.0065710093 -0.0065710093 -1.5283119e-07 1.8141374e-07 3.1663071e-07 -9.5653804e-07 -0.0065710093 0 2438900 -0.0065710115 -0.0065710115 -1.489027e-07 1.7485698e-07 3.0643623e-07 -9.2800131e-07 -0.0065710115 0 2439000 -0.0065710136 -0.0065710136 -1.4530152e-07 1.6877089e-07 2.9612427e-07 -9.0079972e-07 -0.0065710136 0 2439100 -0.0065710157 -0.0065710157 -1.4200427e-07 1.6281487e-07 2.8606859e-07 -8.7489626e-07 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0 2446400 -0.0065711074 -0.0065711074 -1.1953952e-07 -3.251894e-08 -2.9900175e-08 -2.9619946e-07 -0.0065711074 0 2446500 -0.0065711083 -0.0065711083 -1.1957893e-07 -3.3326065e-08 -3.1194141e-08 -2.9421658e-07 -0.0065711083 0 2446600 -0.0065711093 -0.0065711093 -1.1961264e-07 -3.4109628e-08 -3.2451477e-08 -2.9227682e-07 -0.0065711093 0 2446700 -0.0065711102 -0.0065711102 -1.1964073e-07 -3.4870298e-08 -3.3673186e-08 -2.903787e-07 -0.0065711102 0 2446800 -0.0065711112 -0.0065711112 -1.1966324e-07 -3.5608669e-08 -3.4860229e-08 -2.8852083e-07 -0.0065711112 0 2446900 -0.0065711121 -0.0065711121 -1.1968027e-07 -3.6325351e-08 -3.6013574e-08 -2.8670189e-07 -0.0065711121 0 2447000 -0.006571113 -0.006571113 -1.1969187e-07 -3.7020929e-08 -3.7134123e-08 -2.8492057e-07 -0.006571113 0 2447100 -0.006571114 -0.006571114 -1.1969813e-07 -3.7695968e-08 -3.8222764e-08 -2.8317566e-07 -0.006571114 0 2447200 -0.0065711149 -0.0065711149 -1.1969913e-07 -3.8351029e-08 -3.9280382e-08 -2.8146597e-07 -0.0065711149 0 2447300 -0.0065711158 -0.0065711158 -1.1969495e-07 -3.8986657e-08 -4.0307807e-08 -2.7979037e-07 -0.0065711158 0 2447400 -0.0065711167 -0.0065711167 -1.1968567e-07 -3.9603352e-08 -4.1305872e-08 -2.7814777e-07 -0.0065711167 0 2447500 -0.0065711177 -0.0065711177 -1.1967138e-07 -4.0201654e-08 -4.2275362e-08 -2.7653712e-07 -0.0065711177 0 2447600 -0.0065711186 -0.0065711186 -1.1965216e-07 -4.0782036e-08 -4.3217056e-08 -2.749574e-07 -0.0065711186 0 2447700 -0.0065711195 -0.0065711195 -1.1962812e-07 -4.1344999e-08 -4.4131707e-08 -2.7340765e-07 -0.0065711195 0 2447800 -0.0065711204 -0.0065711204 -1.1959933e-07 -4.1891007e-08 -4.5020046e-08 -2.7188695e-07 -0.0065711204 0 2447900 -0.0065711213 -0.0065711213 -1.1956589e-07 -4.2420521e-08 -4.5882786e-08 -2.7039438e-07 -0.0065711213 0 2448000 -0.0065711222 -0.0065711222 -1.195279e-07 -4.293396e-08 -4.6720627e-08 -2.689291e-07 -0.0065711222 0 2448100 -0.0065711231 -0.0065711231 -1.1948544e-07 -4.34318e-08 -4.753424e-08 -2.6749027e-07 -0.0065711231 0 2448200 -0.006571124 -0.006571124 -1.1943858e-07 -4.3914414e-08 -4.8324257e-08 -2.6607708e-07 -0.006571124 0 2448300 -0.0065711249 -0.0065711249 -1.1938746e-07 -4.4382247e-08 -4.9091338e-08 -2.6468878e-07 -0.0065711249 0 2448400 -0.0065711258 -0.0065711258 -1.1933214e-07 -4.4835691e-08 -4.9836098e-08 -2.6332463e-07 -0.0065711258 0 2448500 -0.0065711267 -0.0065711267 -1.1927271e-07 -4.5275116e-08 -5.0559121e-08 -2.619839e-07 -0.0065711267 0 2448558 -0.0065711272 -0.0065711272 -1.192364e-07 -4.5523717e-08 -5.0968751e-08 -2.6121674e-07 -0.0065711272 0 Loop time of 43.7814 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657100222235 -0.0065711272026 -0.00657112721148 Force two-norm initial, final = 1.61553e-05 2.98009e-06 Force max component initial, final = 1.52045e-05 5.71286e-07 Final line search alpha, max atom move = 1 5.71286e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.833 | 39.833 | 39.833 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96725 | 0.96725 | 0.96725 | 0.0 | 2.21 Output | 0.0033104 | 0.0033104 | 0.0033104 | 0.0 | 0.01 Modify | 0.031106 | 0.031106 | 0.031106 | 0.0 | 0.07 Other | | 2.946 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2448558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2448558 -0.0065692838 -0.0065692838 0.0024416075 -0.0051885164 0.0053465786 0.0071667603 -0.0065692838 0 2448600 -0.0065692902 -0.0065692902 5.8000169e-06 -0.00053284768 0.00035535586 0.00019489187 -0.0065692902 0 2448700 -0.0065692926 -0.0065692926 -4.4840025e-08 -1.2378787e-08 1.0066719e-06 -1.1288131e-06 -0.0065692926 0 2448800 -0.0065692948 -0.0065692948 -4.1536467e-08 1.236978e-06 -1.928318e-07 -1.1687556e-06 -0.0065692948 0 2448900 -0.006569297 -0.006569297 -3.7948185e-08 1.2052388e-06 -1.8999864e-07 -1.1290847e-06 -0.006569297 0 2449000 -0.0065692991 -0.0065692991 -3.4737085e-08 1.1710162e-06 -1.8395018e-07 -1.0912773e-06 -0.0065692991 0 2449100 -0.0065693011 -0.0065693011 -3.1876132e-08 1.1377701e-06 -1.781601e-07 -1.0552384e-06 -0.0065693011 0 2449200 -0.0065693031 -0.0065693031 -2.9338585e-08 1.1054812e-06 -1.7262437e-07 -1.0208725e-06 -0.0065693031 0 2449300 -0.006569305 -0.006569305 -2.7099571e-08 1.0741212e-06 -1.6732992e-07 -9.8808994e-07 -0.006569305 0 2449400 -0.0065693068 -0.0065693068 -2.513594e-08 1.0436626e-06 -1.6226441e-07 -9.5680603e-07 -0.0065693068 0 2449500 -0.0065693086 -0.0065693086 -2.342618e-08 1.0140789e-06 -1.5741619e-07 -9.2694123e-07 -0.0065693086 0 2449600 -0.0065693103 -0.0065693103 -2.1950279e-08 9.85344e-07 -1.5277427e-07 -8.9842057e-07 -0.0065693103 0 2449700 -0.0065693119 -0.0065693119 -2.0689632e-08 9.5743282e-07 -1.4832828e-07 -8.7117344e-07 -0.0065693119 0 2449800 -0.0065693135 -0.0065693135 -1.9626943e-08 9.3032091e-07 -1.4406844e-07 -8.451333e-07 -0.0065693135 0 2449900 -0.0065693151 -0.0065693151 -1.8746155e-08 9.0398454e-07 -1.3998552e-07 -8.2023749e-07 -0.0065693151 0 2450000 -0.0065693166 -0.0065693166 -1.8032326e-08 8.7840067e-07 -1.3607079e-07 -7.9642687e-07 -0.0065693166 0 2450100 -0.006569318 -0.006569318 -1.7471607e-08 8.5354693e-07 -1.3231602e-07 -7.7364573e-07 -0.006569318 0 2450200 -0.0065693194 -0.0065693194 -1.7051086e-08 8.2940165e-07 -1.2871341e-07 -7.518415e-07 -0.0065693194 0 2450300 -0.0065693208 -0.0065693208 -1.6758847e-08 8.0594372e-07 -1.2525561e-07 -7.3096464e-07 -0.0065693208 0 2450400 -0.0065693222 -0.0065693222 -1.6583768e-08 7.8315272e-07 -1.2193567e-07 -7.1096835e-07 -0.0065693222 0 2450500 -0.0065693235 -0.0065693235 -1.6515558e-08 7.6100881e-07 -1.1874701e-07 -6.9180848e-07 -0.0065693235 0 2450600 -0.0065693248 -0.0065693248 -1.6544663e-08 7.3949274e-07 -1.156834e-07 -6.7344333e-07 -0.0065693248 0 2450700 -0.006569326 -0.006569326 -1.6662226e-08 7.1858586e-07 -1.1273897e-07 -6.5583357e-07 -0.006569326 0 2450800 -0.0065693272 -0.0065693272 -1.686003e-08 6.9827004e-07 -1.0990811e-07 -6.3894202e-07 -0.0065693272 0 2450900 -0.0065693284 -0.0065693284 -1.7130478e-08 6.785277e-07 -1.0718559e-07 -6.2273354e-07 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-0.0065693833 -0.0065693833 -5.7386942e-08 6.5397844e-08 -3.4174581e-08 -2.0338409e-07 -0.0065693833 0 2458300 -0.0065693839 -0.0065693839 -5.7640941e-08 6.2600871e-08 -3.3866012e-08 -2.0165768e-07 -0.0065693839 0 2458400 -0.0065693844 -0.0065693844 -5.7887496e-08 5.9869935e-08 -3.3564147e-08 -1.9996828e-07 -0.0065693844 0 2458500 -0.006569385 -0.006569385 -5.8126757e-08 5.7203305e-08 -3.3268783e-08 -1.9831479e-07 -0.006569385 0 2458558 -0.0065693853 -0.0065693853 -5.8262248e-08 5.5685456e-08 -3.310038e-08 -1.9737182e-07 -0.0065693853 0 Loop time of 43.723 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065692837883 -0.00656938531146 -0.00656938531708 Force two-norm initial, final = 2.77262e-05 2.37192e-06 Force max component initial, final = 1.8911e-05 4.45964e-07 Final line search alpha, max atom move = 1 4.45964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.037 | 39.037 | 39.037 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0894 | 1.0894 | 1.0894 | 0.0 | 2.49 Output | 0.0033622 | 0.0033622 | 0.0033622 | 0.0 | 0.01 Modify | 0.04749 | 0.04749 | 0.04749 | 0.0 | 0.11 Other | | 3.546 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2458558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2458558 -0.0065674281 -0.0065674281 0.0025430185 -0.0053617315 0.0045541346 0.0084366525 -0.0065674281 0 2458600 -0.0065674355 -0.0065674355 6.1163716e-06 -0.00052415077 0.00030532731 0.00023717257 -0.0065674355 0 2458700 -0.006567439 -0.006567439 4.1580081e-08 1.9526511e-06 6.7051444e-08 -1.8949623e-06 -0.006567439 0 2458800 -0.0065674422 -0.0065674422 4.7860096e-08 3.0768285e-06 -1.0275735e-06 -1.9056748e-06 -0.0065674422 0 2458900 -0.0065674454 -0.0065674454 5.3786832e-08 2.9938456e-06 -9.9896217e-07 -1.8335229e-06 -0.0065674454 0 2459000 -0.0065674483 -0.0065674483 5.902628e-08 2.9102218e-06 -9.6822159e-07 -1.7649214e-06 -0.0065674483 0 2459100 -0.0065674512 -0.0065674512 6.3632034e-08 2.829157e-06 -9.3861972e-07 -1.6996411e-06 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2468300 -0.006567536 -0.006567536 -6.95352e-09 2.9197498e-07 -1.0459057e-07 -2.0824497e-07 -0.006567536 0 2468400 -0.0065675364 -0.0065675364 -7.5431816e-09 2.8562458e-07 -1.0268213e-07 -2.0557199e-07 -0.0065675364 0 2468500 -0.0065675368 -0.0065675368 -8.119694e-09 2.7941907e-07 -1.008174e-07 -2.0296075e-07 -0.0065675368 0 2468558 -0.0065675371 -0.0065675371 -8.4481704e-09 2.7588473e-07 -9.9755425e-08 -2.0147382e-07 -0.0065675371 0 Loop time of 43.8948 on 1 procs for 10000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656742813612 -0.0065675370516 -0.00656753705559 Force two-norm initial, final = 2.96098e-05 1.99821e-06 Force max component initial, final = 2.22651e-05 3.66259e-07 Final line search alpha, max atom move = 1 3.66259e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.315 | 39.315 | 39.315 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2843 | 1.2843 | 1.2843 | 0.0 | 2.93 Output | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 0.01 Modify | 0.071785 | 0.071785 | 0.071785 | 0.0 | 0.16 Other | | 3.221 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2468558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2468558 -0.0065652618 -0.0065652618 0.0030192782 -0.0049832051 0.0041557387 0.0098853009 -0.0065652618 0 2468600 -0.0065652702 -0.0065652702 7.3667895e-06 -0.00050315271 0.00025225753 0.00027299555 -0.0065652702 0 2468700 -0.0065652744 -0.0065652744 1.631387e-07 3.9730547e-06 -9.2171654e-07 -2.561922e-06 -0.0065652744 0 2468800 -0.0065652784 -0.0065652784 1.6916301e-07 4.9462698e-06 -1.8861352e-06 -2.5526455e-06 -0.0065652784 0 2468900 -0.0065652821 -0.0065652821 1.7443883e-07 4.8111644e-06 -1.8319564e-06 -2.4558915e-06 -0.0065652821 0 2469000 -0.0065652857 -0.0065652857 1.7891295e-07 4.6774485e-06 -1.7768173e-06 -2.3638923e-06 -0.0065652857 0 2469100 -0.0065652892 -0.0065652892 1.8265312e-07 4.5479803e-06 -1.7236935e-06 -2.2763275e-06 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-0.0065653748 0 2476500 -0.0065653753 -0.0065653753 5.4182785e-08 7.9149207e-07 -2.8990182e-07 -3.390419e-07 -0.0065653753 0 2476600 -0.0065653757 -0.0065653757 5.2867422e-08 7.762807e-07 -2.8446127e-07 -3.3321716e-07 -0.0065653757 0 2476700 -0.0065653761 -0.0065653761 5.1580274e-08 7.6143799e-07 -2.7915447e-07 -3.275427e-07 -0.0065653761 0 2476800 -0.0065653766 -0.0065653766 5.0320769e-08 7.4695342e-07 -2.7397746e-07 -3.2201365e-07 -0.0065653766 0 2476900 -0.006565377 -0.006565377 4.9088323e-08 7.3281673e-07 -2.6892647e-07 -3.1662529e-07 -0.006565377 0 2477000 -0.0065653774 -0.0065653774 4.7882401e-08 7.1901808e-07 -2.639978e-07 -3.1137308e-07 -0.0065653774 0 2477100 -0.0065653778 -0.0065653778 4.6702422e-08 7.0554786e-07 -2.591879e-07 -3.062527e-07 -0.0065653778 0 2477200 -0.0065653782 -0.0065653782 4.5547852e-08 6.9239681e-07 -2.5449333e-07 -3.0125992e-07 -0.0065653782 0 2477300 -0.0065653786 -0.0065653786 4.4418151e-08 6.7955593e-07 -2.4991076e-07 -2.9639072e-07 -0.0065653786 0 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-0.0065653823 -0.0065653823 3.4373961e-08 5.6641714e-07 -2.0958557e-07 -2.5370969e-07 -0.0065653823 0 2478400 -0.0065653826 -0.0065653826 3.3483955e-08 5.5646854e-07 -2.0604372e-07 -2.4997295e-07 -0.0065653826 0 2478500 -0.006565383 -0.006565383 3.2612887e-08 5.4674161e-07 -2.0258136e-07 -2.4632159e-07 -0.006565383 0 2478558 -0.0065653832 -0.0065653832 3.2116175e-08 5.4119919e-07 -2.0060876e-07 -2.4424191e-07 -0.0065653832 0 Loop time of 43.9695 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065652618169 -0.0065653831602 -0.00656538316361 Force two-norm initial, final = 3.19185e-05 1.84645e-06 Force max component initial, final = 2.60921e-05 2.91495e-07 Final line search alpha, max atom move = 1 2.91495e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.654 | 39.654 | 39.654 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0163 | 1.0163 | 1.0163 | 0.0 | 2.31 Output | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 0.01 Modify | 0.051472 | 0.051472 | 0.051472 | 0.0 | 0.12 Other | | 3.244 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2478558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478558 -0.0065629756 -0.0065629756 0.0032669554 -0.0038962107 0.0039638883 0.0097331886 -0.0065629756 0 2478600 -0.006562983 -0.006562983 8.0620857e-06 -0.00043678351 0.0002058466 0.00025512317 -0.006562983 0 2478700 -0.0065629872 -0.0065629872 3.0235522e-07 5.3511686e-06 -1.6219356e-06 -2.8221674e-06 -0.0065629872 0 2478800 -0.0065629912 -0.0065629912 3.0476785e-07 6.129237e-06 -2.4210417e-06 -2.7938917e-06 -0.0065629912 0 2478900 -0.006562995 -0.006562995 3.0631563e-07 5.961779e-06 -2.3518235e-06 -2.6910087e-06 -0.006562995 0 2479000 -0.0065629986 -0.0065629986 3.0719292e-07 5.7972597e-06 -2.2825751e-06 -2.5931058e-06 -0.0065629986 0 2479100 -0.006563002 -0.006563002 3.0746351e-07 5.6380577e-06 -2.2158279e-06 -2.4998394e-06 -0.006563002 0 2479200 -0.0065630053 -0.0065630053 3.0718539e-07 5.483991e-06 -2.1514833e-06 -2.4109516e-06 -0.0065630053 0 2479300 -0.0065630084 -0.0065630084 3.0641201e-07 5.3348774e-06 -2.0894403e-06 -2.3262011e-06 -0.0065630084 0 2479400 -0.0065630114 -0.0065630114 3.0519253e-07 5.1905416e-06 -2.0296028e-06 -2.2453612e-06 -0.0065630114 0 2479500 -0.0065630143 -0.0065630143 3.0357226e-07 5.050815e-06 -1.9718793e-06 -2.1682189e-06 -0.0065630143 0 2479600 -0.006563017 -0.006563017 3.0159285e-07 4.9155356e-06 -1.9161826e-06 -2.0945744e-06 -0.006563017 0 2479700 -0.0065630196 -0.0065630196 2.9929263e-07 4.7845475e-06 -1.8624298e-06 -2.0242398e-06 -0.0065630196 0 2479800 -0.0065630221 -0.0065630221 2.9670682e-07 4.6577006e-06 -1.8105418e-06 -1.9570383e-06 -0.0065630221 0 2479900 -0.0065630245 -0.0065630245 2.9386778e-07 4.5348505e-06 -1.7604431e-06 -1.892804e-06 -0.0065630245 0 2480000 -0.0065630268 -0.0065630268 2.9080522e-07 4.4158582e-06 -1.712062e-06 -1.8313806e-06 -0.0065630268 0 2480100 -0.006563029 -0.006563029 2.8754639e-07 4.3005901e-06 -1.6653298e-06 -1.7726212e-06 -0.006563029 0 2480200 -0.0065630311 -0.0065630311 2.8411629e-07 4.1889174e-06 -1.6201811e-06 -1.7163875e-06 -0.0065630311 0 2480300 -0.0065630331 -0.0065630331 2.8053781e-07 4.0807162e-06 -1.5765535e-06 -1.6625492e-06 -0.0065630331 0 2480400 -0.0065630351 -0.0065630351 2.7683194e-07 3.975867e-06 -1.5343873e-06 -1.6109839e-06 -0.0065630351 0 2480500 -0.006563037 -0.006563037 2.7301784e-07 3.8742551e-06 -1.4936257e-06 -1.5615759e-06 -0.006563037 0 2480600 -0.0065630388 -0.0065630388 2.6911304e-07 3.7757697e-06 -1.4542143e-06 -1.5142163e-06 -0.0065630388 0 2480700 -0.0065630405 -0.0065630405 2.6513354e-07 3.6803042e-06 -1.416101e-06 -1.4688026e-06 -0.0065630405 0 2480800 -0.0065630422 -0.0065630422 2.6109393e-07 3.587756e-06 -1.3792362e-06 -1.4252381e-06 -0.0065630422 0 2480900 -0.0065630438 -0.0065630438 2.570075e-07 3.4980261e-06 -1.3435723e-06 -1.3834313e-06 -0.0065630438 0 2481000 -0.0065630454 -0.0065630454 2.5288635e-07 3.4110192e-06 -1.3090639e-06 -1.3432962e-06 -0.0065630454 0 2481100 -0.0065630469 -0.0065630469 2.4874147e-07 3.3266435e-06 -1.2756676e-06 -1.3047515e-06 -0.0065630469 0 2481200 -0.0065630484 -0.0065630484 2.445828e-07 3.2448104e-06 -1.2433416e-06 -1.2677204e-06 -0.0065630484 0 2481300 -0.0065630498 -0.0065630498 2.4041937e-07 3.1654347e-06 -1.2120462e-06 -1.2321304e-06 -0.0065630498 0 2481400 -0.0065630511 -0.0065630511 2.3625935e-07 3.0884341e-06 -1.1817431e-06 -1.197913e-06 -0.0065630511 0 2481500 -0.0065630524 -0.0065630524 2.3211008e-07 3.0137295e-06 -1.152396e-06 -1.1650033e-06 -0.0065630524 0 2481600 -0.0065630537 -0.0065630537 2.2797817e-07 2.9412442e-06 -1.1239696e-06 -1.1333401e-06 -0.0065630537 0 2481700 -0.006563055 -0.006563055 2.2386958e-07 2.8709048e-06 -1.0964306e-06 -1.1028655e-06 -0.006563055 0 2481800 -0.0065630562 -0.0065630562 2.1978962e-07 2.8026402e-06 -1.0697466e-06 -1.0735247e-06 -0.0065630562 0 2481900 -0.0065630573 -0.0065630573 2.1574303e-07 2.7363817e-06 -1.0438869e-06 -1.0452657e-06 -0.0065630573 0 2482000 -0.0065630584 -0.0065630584 2.1173402e-07 2.6720635e-06 -1.0188219e-06 -1.0180395e-06 -0.0065630584 0 2482100 -0.0065630595 -0.0065630595 2.0776634e-07 2.6096218e-06 -9.9452327e-07 -9.9179948e-07 -0.0065630595 0 2482200 -0.0065630606 -0.0065630606 2.0384327e-07 2.548995e-06 -9.7096369e-07 -9.6650155e-07 -0.0065630606 0 2482300 -0.0065630616 -0.0065630616 1.9996768e-07 2.490124e-06 -9.4811705e-07 -9.4210389e-07 -0.0065630616 0 2482400 -0.0065630626 -0.0065630626 1.9614209e-07 2.4329514e-06 -9.2595829e-07 -9.1856686e-07 -0.0065630626 0 2482500 -0.0065630636 -0.0065630636 1.9236866e-07 2.3774222e-06 -9.0446331e-07 -8.9585287e-07 -0.0065630636 0 2482600 -0.0065630646 -0.0065630646 1.8864925e-07 2.323483e-06 -8.8360897e-07 -8.7392623e-07 -0.0065630646 0 2482700 -0.0065630655 -0.0065630655 1.8498542e-07 2.2710824e-06 -8.6337305e-07 -8.5275307e-07 -0.0065630655 0 2482800 -0.0065630664 -0.0065630664 1.8137847e-07 2.2201708e-06 -8.437342e-07 -8.3230122e-07 -0.0065630664 0 2482900 -0.0065630673 -0.0065630673 1.7782946e-07 2.1707004e-06 -8.246719e-07 -8.1254015e-07 -0.0065630673 0 2483000 -0.0065630681 -0.0065630681 1.7433925e-07 2.122625e-06 -8.0616642e-07 -7.9344079e-07 -0.0065630681 0 2483100 -0.0065630689 -0.0065630689 1.7090848e-07 2.0758998e-06 -7.8819879e-07 -7.7497557e-07 -0.0065630689 0 2483200 -0.0065630698 -0.0065630698 1.6753763e-07 2.0304819e-06 -7.7075079e-07 -7.5711824e-07 -0.0065630698 0 2483300 -0.0065630706 -0.0065630706 1.64227e-07 1.9863297e-06 -7.5380486e-07 -7.3984383e-07 -0.0065630706 0 2483400 -0.0065630713 -0.0065630713 1.6097674e-07 1.943403e-06 -7.3734413e-07 -7.2312861e-07 -0.0065630713 0 2483500 -0.0065630721 -0.0065630721 1.5778689e-07 1.901663e-06 -7.2135238e-07 -7.0694993e-07 -0.0065630721 0 2483600 -0.0065630728 -0.0065630728 1.5465734e-07 1.8610723e-06 -7.0581396e-07 -6.9128628e-07 -0.0065630728 0 2483700 -0.0065630736 -0.0065630736 1.515879e-07 1.8215947e-06 -6.9071385e-07 -6.7611713e-07 -0.0065630736 0 2483800 -0.0065630743 -0.0065630743 1.4857824e-07 1.7831953e-06 -6.7603756e-07 -6.6142297e-07 -0.0065630743 0 2483900 -0.006563075 -0.006563075 1.45628e-07 1.7458403e-06 -6.6177115e-07 -6.4718512e-07 -0.006563075 0 2484000 -0.0065630756 -0.0065630756 1.4273669e-07 1.7094971e-06 -6.479012e-07 -6.3338586e-07 -0.0065630756 0 2484100 -0.0065630763 -0.0065630763 1.3990378e-07 1.6741343e-06 -6.3441478e-07 -6.2000822e-07 -0.0065630763 0 2484200 -0.006563077 -0.006563077 1.3712867e-07 1.6397215e-06 -6.2129941e-07 -6.0703603e-07 -0.006563077 0 2484300 -0.0065630776 -0.0065630776 1.344107e-07 1.6062291e-06 -6.0854311e-07 -5.9445386e-07 -0.0065630776 0 2484400 -0.0065630782 -0.0065630782 1.3174916e-07 1.5736288e-06 -5.9613429e-07 -5.8224698e-07 -0.0065630782 0 2484500 -0.0065630788 -0.0065630788 1.2914332e-07 1.5418931e-06 -5.8406183e-07 -5.7040131e-07 -0.0065630788 0 2484600 -0.0065630794 -0.0065630794 1.265924e-07 1.5109955e-06 -5.7231494e-07 -5.5890339e-07 -0.0065630794 0 2484700 -0.00656308 -0.00656308 1.2409557e-07 1.4809104e-06 -5.6088329e-07 -5.4774039e-07 -0.00656308 0 2484800 -0.0065630806 -0.0065630806 1.21652e-07 1.4516129e-06 -5.4975687e-07 -5.3690001e-07 -0.0065630806 0 2484900 -0.0065630812 -0.0065630812 1.1926083e-07 1.423079e-06 -5.3892604e-07 -5.2637049e-07 -0.0065630812 0 2485000 -0.0065630817 -0.0065630817 1.1692119e-07 1.3952857e-06 -5.283815e-07 -5.1614058e-07 -0.0065630817 0 2485100 -0.0065630823 -0.0065630823 1.1463217e-07 1.3682104e-06 -5.181143e-07 -5.0619956e-07 -0.0065630823 0 2485200 -0.0065630828 -0.0065630828 1.1239288e-07 1.3418315e-06 -5.0811578e-07 -4.965371e-07 -0.0065630828 0 2485300 -0.0065630833 -0.0065630833 1.102024e-07 1.3161281e-06 -4.9837757e-07 -4.8714333e-07 -0.0065630833 0 2485400 -0.0065630839 -0.0065630839 1.080598e-07 1.2910799e-06 -4.8889162e-07 -4.7800884e-07 -0.0065630839 0 2485500 -0.0065630844 -0.0065630844 1.0596418e-07 1.2666672e-06 -4.7965015e-07 -4.6912454e-07 -0.0065630844 0 2485600 -0.0065630849 -0.0065630849 1.0391459e-07 1.2428712e-06 -4.7064566e-07 -4.6048179e-07 -0.0065630849 0 2485700 -0.0065630854 -0.0065630854 1.0191014e-07 1.2196735e-06 -4.6187087e-07 -4.5207224e-07 -0.0065630854 0 2485800 -0.0065630858 -0.0065630858 9.9949882e-08 1.1970564e-06 -4.5331882e-07 -4.4388795e-07 -0.0065630858 0 2485900 -0.0065630863 -0.0065630863 9.8032917e-08 1.1750027e-06 -4.4498269e-07 -4.3592125e-07 -0.0065630863 0 2486000 -0.0065630868 -0.0065630868 9.6158322e-08 1.1534958e-06 -4.36856e-07 -4.281648e-07 -0.0065630868 0 2486100 -0.0065630873 -0.0065630873 9.4325205e-08 1.1325196e-06 -4.289324e-07 -4.2061156e-07 -0.0065630873 0 2486200 -0.0065630877 -0.0065630877 9.2532659e-08 1.1120586e-06 -4.2120582e-07 -4.1325478e-07 -0.0065630877 0 2486300 -0.0065630882 -0.0065630882 9.0779803e-08 1.0920977e-06 -4.1367035e-07 -4.0608794e-07 -0.0065630882 0 2486400 -0.0065630886 -0.0065630886 8.9065774e-08 1.0726224e-06 -4.063203e-07 -3.9910482e-07 -0.0065630886 0 2486500 -0.006563089 -0.006563089 8.7389694e-08 1.0536187e-06 -3.9915017e-07 -3.9229941e-07 -0.006563089 0 2486600 -0.0065630895 -0.0065630895 8.5750704e-08 1.0350727e-06 -3.9215465e-07 -3.8566597e-07 -0.0065630895 0 2486700 -0.0065630899 -0.0065630899 8.4147976e-08 1.0169715e-06 -3.8532857e-07 -3.7919895e-07 -0.0065630899 0 2486800 -0.0065630903 -0.0065630903 8.2580685e-08 9.9930205e-07 -3.7866697e-07 -3.7289302e-07 -0.0065630903 0 2486900 -0.0065630907 -0.0065630907 8.1047992e-08 9.8205211e-07 -3.7216506e-07 -3.6674307e-07 -0.0065630907 0 2487000 -0.0065630911 -0.0065630911 7.9549115e-08 9.6520969e-07 -3.6581817e-07 -3.6074417e-07 -0.0065630911 0 2487100 -0.0065630915 -0.0065630915 7.808326e-08 9.4876316e-07 -3.5962182e-07 -3.5489156e-07 -0.0065630915 0 2487200 -0.0065630919 -0.0065630919 7.6649658e-08 9.3270131e-07 -3.5357164e-07 -3.491807e-07 -0.0065630919 0 2487300 -0.0065630923 -0.0065630923 7.5247539e-08 9.1701322e-07 -3.4766344e-07 -3.4360717e-07 -0.0065630923 0 2487400 -0.0065630927 -0.0065630927 7.3876164e-08 9.0168839e-07 -3.4189313e-07 -3.3816677e-07 -0.0065630927 0 2487500 -0.0065630931 -0.0065630931 7.25348e-08 8.8671659e-07 -3.3625678e-07 -3.328554e-07 -0.0065630931 0 2487600 -0.0065630935 -0.0065630935 7.1222728e-08 8.7208792e-07 -3.3075059e-07 -3.2766915e-07 -0.0065630935 0 2487700 -0.0065630938 -0.0065630938 6.9939253e-08 8.5779281e-07 -3.2537084e-07 -3.2260421e-07 -0.0065630938 0 2487800 -0.0065630942 -0.0065630942 6.8683678e-08 8.4382198e-07 -3.2011399e-07 -3.1765695e-07 -0.0065630942 0 2487900 -0.0065630945 -0.0065630945 6.7455342e-08 8.3016644e-07 -3.1497656e-07 -3.1282385e-07 -0.0065630945 0 2488000 -0.0065630949 -0.0065630949 6.6253571e-08 8.1681747e-07 -3.0995522e-07 -3.0810153e-07 -0.0065630949 0 2488100 -0.0065630952 -0.0065630952 6.5077726e-08 8.0376661e-07 -3.0504672e-07 -3.0348671e-07 -0.0065630952 0 2488200 -0.0065630956 -0.0065630956 6.3927188e-08 7.9100571e-07 -3.0024792e-07 -2.9897622e-07 -0.0065630956 0 2488300 -0.0065630959 -0.0065630959 6.2801326e-08 7.7852681e-07 -2.9555579e-07 -2.9456704e-07 -0.0065630959 0 2488400 -0.0065630963 -0.0065630963 6.1699547e-08 7.6632224e-07 -2.9096738e-07 -2.9025622e-07 -0.0065630963 0 2488500 -0.0065630966 -0.0065630966 6.062126e-08 7.5438454e-07 -2.8647984e-07 -2.8604091e-07 -0.0065630966 0 2488558 -0.0065630968 -0.0065630968 6.0006394e-08 7.475801e-07 -2.8392219e-07 -2.8363872e-07 -0.0065630968 0 Loop time of 43.6381 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656297559121 -0.00656309679776 -0.00656309680105 Force two-norm initial, final = 3.03346e-05 1.8158e-06 Force max component initial, final = 2.56954e-05 3.51269e-07 Final line search alpha, max atom move = 1 3.51269e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.204 | 39.204 | 39.204 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0732 | 1.0732 | 1.0732 | 0.0 | 2.46 Output | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.05 Modify | 0.047536 | 0.047536 | 0.047536 | 0.0 | 0.11 Other | | 3.29 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2488558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488558 -0.0065613734 -0.0065613734 0.0023256099 -0.0035137358 0.0027646139 0.0077259516 -0.0065613734 0 2488600 -0.0065613784 -0.0065613784 5.9369612e-06 -0.0003508708 0.0001583828 0.00021029889 -0.0065613784 0 2488700 -0.0065613816 -0.0065613816 4.0764833e-07 5.4675786e-06 -1.7594985e-06 -2.485135e-06 -0.0065613816 0 2488800 -0.0065613846 -0.0065613846 4.0451514e-07 6.0538977e-06 -2.3829551e-06 -2.4573971e-06 -0.0065613846 0 2488900 -0.0065613875 -0.0065613875 4.0071857e-07 5.8905019e-06 -2.3164982e-06 -2.3718481e-06 -0.0065613875 0 2489000 -0.0065613903 -0.0065613903 3.9659032e-07 5.7304209e-06 -2.2503579e-06 -2.290292e-06 -0.0065613903 0 2489100 -0.0065613929 -0.0065613929 3.9217225e-07 5.5755104e-06 -2.1865465e-06 -2.2124471e-06 -0.0065613929 0 2489200 -0.0065613954 -0.0065613954 3.8750153e-07 5.4255919e-06 -2.1249744e-06 -2.138113e-06 -0.0065613954 0 2489300 -0.0065613978 -0.0065613978 3.8261212e-07 5.2804884e-06 -2.0655506e-06 -2.0671015e-06 -0.0065613978 0 2489400 -0.0065614001 -0.0065614001 3.7753514e-07 5.1400294e-06 -2.0081881e-06 -1.9992359e-06 -0.0065614001 0 2489500 -0.0065614023 -0.0065614023 3.7229898e-07 5.0040511e-06 -1.9528042e-06 -1.93435e-06 -0.0065614023 0 2489600 -0.0065614045 -0.0065614045 3.6692952e-07 4.8723958e-06 -1.8993198e-06 -1.8722874e-06 -0.0065614045 0 2489700 -0.0065614065 -0.0065614065 3.6145041e-07 4.7449119e-06 -1.8476595e-06 -1.8129012e-06 -0.0065614065 0 2489800 -0.0065614084 -0.0065614084 3.5588314e-07 4.6214534e-06 -1.7977513e-06 -1.7560527e-06 -0.0065614084 0 2489900 -0.0065614103 -0.0065614103 3.5024728e-07 4.50188e-06 -1.7495264e-06 -1.7016118e-06 -0.0065614103 0 2490000 -0.0065614121 -0.0065614121 3.4456059e-07 4.3860565e-06 -1.7029191e-06 -1.6494556e-06 -0.0065614121 0 2490100 -0.0065614138 -0.0065614138 3.3883918e-07 4.2738528e-06 -1.6578668e-06 -1.5994685e-06 -0.0065614138 0 2490200 -0.0065614155 -0.0065614155 3.3309762e-07 4.1651438e-06 -1.6143094e-06 -1.5515415e-06 -0.0065614155 0 2490300 -0.0065614171 -0.0065614171 3.2734912e-07 4.0598089e-06 -1.5721896e-06 -1.5055719e-06 -0.0065614171 0 2490400 -0.0065614186 -0.0065614186 3.2160557e-07 3.957732e-06 -1.5314525e-06 -1.4614627e-06 -0.0065614186 0 2490500 -0.0065614201 -0.0065614201 3.1587765e-07 3.8588013e-06 -1.4920458e-06 -1.4191226e-06 -0.0065614201 0 2490600 -0.0065614216 -0.0065614216 3.1017501e-07 3.7629093e-06 -1.4539191e-06 -1.3784651e-06 -0.0065614216 0 2490700 -0.006561423 -0.006561423 3.0450624e-07 3.6699522e-06 -1.4170245e-06 -1.339409e-06 -0.006561423 0 2490800 -0.0065614243 -0.0065614243 2.9887902e-07 3.5798301e-06 -1.3813159e-06 -1.3018772e-06 -0.0065614243 0 2490900 -0.0065614256 -0.0065614256 2.9330021e-07 3.492447e-06 -1.3467493e-06 -1.265797e-06 -0.0065614256 0 2491000 -0.0065614268 -0.0065614268 2.8777585e-07 3.40771e-06 -1.3132826e-06 -1.2310998e-06 -0.0065614268 0 2491100 -0.006561428 -0.006561428 2.8231131e-07 3.3255298e-06 -1.2808751e-06 -1.1977207e-06 -0.006561428 0 2491200 -0.0065614292 -0.0065614292 2.7691127e-07 3.2458204e-06 -1.2494883e-06 -1.1655982e-06 -0.0065614292 0 2491300 -0.0065614303 -0.0065614303 2.7157985e-07 3.1684988e-06 -1.219085e-06 -1.1346743e-06 -0.0065614303 0 2491400 -0.0065614314 -0.0065614314 2.6632058e-07 3.0934851e-06 -1.1896295e-06 -1.1048939e-06 -0.0065614314 0 2491500 -0.0065614325 -0.0065614325 2.6113651e-07 3.0207021e-06 -1.1610876e-06 -1.0762049e-06 -0.0065614325 0 2491600 -0.0065614336 -0.0065614336 2.5603025e-07 2.9500756e-06 -1.1334267e-06 -1.0485582e-06 -0.0065614336 0 2491700 -0.0065614346 -0.0065614346 2.5100397e-07 2.8815339e-06 -1.1066152e-06 -1.0219069e-06 -0.0065614346 0 2491800 -0.0065614355 -0.0065614355 2.4605946e-07 2.815008e-06 -1.0806229e-06 -9.9620674e-07 -0.0065614355 0 2491900 -0.0065614365 -0.0065614365 2.4119817e-07 2.7504312e-06 -1.0554209e-06 -9.714158e-07 -0.0065614365 0 2492000 -0.0065614374 -0.0065614374 2.3642124e-07 2.6877393e-06 -1.0309814e-06 -9.4749425e-07 -0.0065614374 0 2492100 -0.0065614383 -0.0065614383 2.3172951e-07 2.6268704e-06 -1.0072776e-06 -9.2440429e-07 -0.0065614383 0 2492200 -0.0065614392 -0.0065614392 2.2712357e-07 2.5677646e-06 -9.8428381e-07 -9.0211008e-07 -0.0065614392 0 2492300 -0.00656144 -0.00656144 2.2260377e-07 2.5103643e-06 -9.6197544e-07 -8.8057757e-07 -0.00656144 0 2492400 -0.0065614409 -0.0065614409 2.1817026e-07 2.454614e-06 -9.4032876e-07 -8.5977443e-07 -0.0065614409 0 2492500 -0.0065614417 -0.0065614417 2.1382299e-07 2.4004598e-06 -9.1932097e-07 -8.3966992e-07 -0.0065614417 0 2492600 -0.0065614425 -0.0065614425 2.0956172e-07 2.3478502e-06 -8.9893017e-07 -8.2023484e-07 -0.0065614425 0 2492700 -0.0065614432 -0.0065614432 2.0538608e-07 2.296735e-06 -8.7913531e-07 -8.0144142e-07 -0.0065614432 0 2492800 -0.006561444 -0.006561444 2.0129557e-07 2.2470661e-06 -8.5991612e-07 -7.8326326e-07 -0.006561444 0 2492900 -0.0065614447 -0.0065614447 1.9728952e-07 2.1987969e-06 -8.4125312e-07 -7.6567519e-07 -0.0065614447 0 2493000 -0.0065614454 -0.0065614454 1.9336721e-07 2.1518825e-06 -8.2312756e-07 -7.4865333e-07 -0.0065614454 0 2493100 -0.0065614461 -0.0065614461 1.8952777e-07 2.1062796e-06 -8.0552139e-07 -7.3217487e-07 -0.0065614461 0 2493200 -0.0065614468 -0.0065614468 1.8577026e-07 2.0619462e-06 -7.8841727e-07 -7.1621814e-07 -0.0065614468 0 2493300 -0.0065614475 -0.0065614475 1.820937e-07 2.018842e-06 -7.7179845e-07 -7.0076244e-07 -0.0065614475 0 2493400 -0.0065614481 -0.0065614481 1.7849699e-07 1.9769279e-06 -7.5564886e-07 -6.8578808e-07 -0.0065614481 0 2493500 -0.0065614488 -0.0065614488 1.7497901e-07 1.9361663e-06 -7.3995301e-07 -6.7127626e-07 -0.0065614488 0 2493600 -0.0065614494 -0.0065614494 1.7153857e-07 1.8965207e-06 -7.2469595e-07 -6.5720906e-07 -0.0065614494 0 2493700 -0.00656145 -0.00656145 1.6817444e-07 1.8579561e-06 -7.0986333e-07 -6.4356941e-07 -0.00656145 0 2493800 -0.0065614506 -0.0065614506 1.6488538e-07 1.8204384e-06 -6.9544128e-07 -6.3034096e-07 -0.0065614506 0 2493900 -0.0065614512 -0.0065614512 1.616701e-07 1.7839349e-06 -6.8141646e-07 -6.1750812e-07 -0.0065614512 0 2494000 -0.0065614518 -0.0065614518 1.5852728e-07 1.7484139e-06 -6.6777601e-07 -6.0505602e-07 -0.0065614518 0 2494100 -0.0065614524 -0.0065614524 1.554556e-07 1.7138448e-06 -6.5450752e-07 -5.9297043e-07 -0.0065614524 0 2494200 -0.0065614529 -0.0065614529 1.5245372e-07 1.680198e-06 -6.4159907e-07 -5.8123778e-07 -0.0065614529 0 2494300 -0.0065614535 -0.0065614535 1.4952028e-07 1.647445e-06 -6.2903912e-07 -5.6984508e-07 -0.0065614535 0 2494400 -0.006561454 -0.006561454 1.4665393e-07 1.6155582e-06 -6.1681654e-07 -5.5877988e-07 -0.006561454 0 2494500 -0.0065614546 -0.0065614546 1.4385331e-07 1.5845109e-06 -6.0492064e-07 -5.4803033e-07 -0.0065614546 0 2494600 -0.0065614551 -0.0065614551 1.4111707e-07 1.5542773e-06 -5.9334106e-07 -5.3758502e-07 -0.0065614551 0 2494700 -0.0065614556 -0.0065614556 1.3844385e-07 1.5248325e-06 -5.8206788e-07 -5.2743309e-07 -0.0065614556 0 2494800 -0.0065614561 -0.0065614561 1.358323e-07 1.4961524e-06 -5.7109143e-07 -5.1756411e-07 -0.0065614561 0 2494900 -0.0065614566 -0.0065614566 1.3328109e-07 1.4682138e-06 -5.6040243e-07 -5.0796809e-07 -0.0065614566 0 2495000 -0.0065614571 -0.0065614571 1.3078889e-07 1.4409941e-06 -5.4999194e-07 -4.9863546e-07 -0.0065614571 0 2495100 -0.0065614575 -0.0065614575 1.2835438e-07 1.4144715e-06 -5.3985131e-07 -4.8955707e-07 -0.0065614575 0 2495200 -0.006561458 -0.006561458 1.2597626e-07 1.3886251e-06 -5.299722e-07 -4.8072413e-07 -0.006561458 0 2495300 -0.0065614585 -0.0065614585 1.2365324e-07 1.3634345e-06 -5.2034652e-07 -4.7212821e-07 -0.0065614585 0 2495400 -0.0065614589 -0.0065614589 1.2138407e-07 1.3388799e-06 -5.1096652e-07 -4.6376121e-07 -0.0065614589 0 2495500 -0.0065614594 -0.0065614594 1.1916746e-07 1.3149425e-06 -5.0182468e-07 -4.556154e-07 -0.0065614594 0 2495600 -0.0065614598 -0.0065614598 1.1700221e-07 1.2916037e-06 -4.9291373e-07 -4.4768333e-07 -0.0065614598 0 2495700 -0.0065614602 -0.0065614602 1.1488709e-07 1.2688458e-06 -4.8422666e-07 -4.3995785e-07 -0.0065614602 0 2495800 -0.0065614607 -0.0065614607 1.1282091e-07 1.2466516e-06 -4.7575672e-07 -4.3243211e-07 -0.0065614607 0 2495900 -0.0065614611 -0.0065614611 1.1080249e-07 1.2250043e-06 -4.6749735e-07 -4.250995e-07 -0.0065614611 0 2496000 -0.0065614615 -0.0065614615 1.0883068e-07 1.203888e-06 -4.5944223e-07 -4.179537e-07 -0.0065614615 0 2496100 -0.0065614619 -0.0065614619 1.0690435e-07 1.1832869e-06 -4.5158523e-07 -4.1098862e-07 -0.0065614619 0 2496200 -0.0065614623 -0.0065614623 1.0502237e-07 1.163186e-06 -4.4392049e-07 -4.0419843e-07 -0.0065614623 0 2496300 -0.0065614627 -0.0065614627 1.0318368e-07 1.1435708e-06 -4.3644228e-07 -3.975775e-07 -0.0065614627 0 2496400 -0.0065614631 -0.0065614631 1.013872e-07 1.124427e-06 -4.2914506e-07 -3.911204e-07 -0.0065614631 0 2496500 -0.0065614635 -0.0065614635 9.9631871e-08 1.1057411e-06 -4.2202353e-07 -3.8482194e-07 -0.0065614635 0 2496600 -0.0065614639 -0.0065614639 9.7916681e-08 1.0874997e-06 -4.1507252e-07 -3.7867713e-07 -0.0065614639 0 2496700 -0.0065614642 -0.0065614642 9.6240625e-08 1.0696901e-06 -4.0828704e-07 -3.7268114e-07 -0.0065614642 0 2496800 -0.0065614646 -0.0065614646 9.4602742e-08 1.0522998e-06 -4.0166225e-07 -3.668293e-07 -0.0065614646 0 2496900 -0.006561465 -0.006561465 9.3002043e-08 1.0353169e-06 -3.9519352e-07 -3.611172e-07 -0.006561465 0 2497000 -0.0065614653 -0.0065614653 9.1437604e-08 1.0187296e-06 -3.8887632e-07 -3.555405e-07 -0.0065614653 0 2497100 -0.0065614657 -0.0065614657 8.9908518e-08 1.0025269e-06 -3.8270627e-07 -3.5009508e-07 -0.0065614657 0 2497200 -0.006561466 -0.006561466 8.8413878e-08 9.8669774e-07 -3.7667917e-07 -3.4477694e-07 -0.006561466 0 2497300 -0.0065614664 -0.0065614664 8.6952821e-08 9.7123158e-07 -3.7079091e-07 -3.395822e-07 -0.0065614664 0 2497400 -0.0065614667 -0.0065614667 8.5524489e-08 9.5611821e-07 -3.6503754e-07 -3.3450721e-07 -0.0065614667 0 2497500 -0.0065614671 -0.0065614671 8.4128045e-08 9.4134772e-07 -3.5941525e-07 -3.2954834e-07 -0.0065614671 0 2497600 -0.0065614674 -0.0065614674 8.2762697e-08 9.2691054e-07 -3.539203e-07 -3.2470215e-07 -0.0065614674 0 2497700 -0.0065614677 -0.0065614677 8.1427626e-08 9.1279736e-07 -3.4854913e-07 -3.1996535e-07 -0.0065614677 0 2497800 -0.006561468 -0.006561468 8.0122077e-08 8.9899918e-07 -3.4329826e-07 -3.1533469e-07 -0.006561468 0 2497900 -0.0065614684 -0.0065614684 7.8845284e-08 8.8550728e-07 -3.3816433e-07 -3.108071e-07 -0.0065614684 0 2498000 -0.0065614687 -0.0065614687 7.7596537e-08 8.7231324e-07 -3.3314407e-07 -3.0637956e-07 -0.0065614687 0 2498100 -0.006561469 -0.006561469 7.6375092e-08 8.5940883e-07 -3.2823434e-07 -3.0204921e-07 -0.006561469 0 2498200 -0.0065614693 -0.0065614693 7.518026e-08 8.4678613e-07 -3.234321e-07 -2.9781326e-07 -0.0065614693 0 2498300 -0.0065614696 -0.0065614696 7.4011372e-08 8.3443747e-07 -3.1873435e-07 -2.9366899e-07 -0.0065614696 0 2498400 -0.0065614699 -0.0065614699 7.2867753e-08 8.2235536e-07 -3.1413827e-07 -2.8961383e-07 -0.0065614699 0 2498500 -0.0065614702 -0.0065614702 7.1748763e-08 8.1053262e-07 -3.0964106e-07 -2.8564527e-07 -0.0065614702 0 2498558 -0.0065614704 -0.0065614704 7.1110783e-08 8.0379149e-07 -3.0707692e-07 -2.8338223e-07 -0.0065614704 0 Loop time of 43.8817 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656137338443 -0.00656147038085 -0.0065614703838 Force two-norm initial, final = 2.42793e-05 1.71836e-06 Force max component initial, final = 2.04006e-05 3.64491e-07 Final line search alpha, max atom move = 1 3.64491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.397 | 39.397 | 39.397 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0634 | 1.0634 | 1.0634 | 0.0 | 2.42 Output | 0.0033357 | 0.0033357 | 0.0033357 | 0.0 | 0.01 Modify | 0.071944 | 0.071944 | 0.071944 | 0.0 | 0.16 Other | | 3.346 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2498558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498558 -0.0065599943 -0.0065599943 0.0020358974 -0.0022981157 0.0020562417 0.0063495663 -0.0065599943 0 2498600 -0.0065599974 -0.0065599974 5.2743712e-06 -0.00025061633 9.8065562e-05 0.00016837388 -0.0065599974 0 2498700 -0.0065599995 -0.0065599995 4.3206753e-07 4.8447321e-06 -1.6161883e-06 -1.9323412e-06 -0.0065599995 0 2498800 -0.0065600015 -0.0065600015 4.2543864e-07 5.2245436e-06 -2.0292611e-06 -1.9189666e-06 -0.0065600015 0 2498900 -0.0065600035 -0.0065600035 4.1844166e-07 5.0875613e-06 -1.9748873e-06 -1.857349e-06 -0.0065600035 0 2499000 -0.0065600053 -0.0065600053 4.1139566e-07 4.9535944e-06 -1.9209713e-06 -1.798436e-06 -0.0065600053 0 2499100 -0.0065600071 -0.0065600071 4.0432079e-07 4.8238901e-06 -1.8688856e-06 -1.7420422e-06 -0.0065600071 0 2499200 -0.0065600088 -0.0065600088 3.9723418e-07 4.698303e-06 -1.8185624e-06 -1.688038e-06 -0.0065600088 0 2499300 -0.0065600105 -0.0065600105 3.9015125e-07 4.5766888e-06 -1.7699333e-06 -1.6363017e-06 -0.0065600105 0 2499400 -0.006560012 -0.006560012 3.8308589e-07 4.4589092e-06 -1.7229327e-06 -1.5867188e-06 -0.006560012 0 2499500 -0.0065600136 -0.0065600136 3.7605053e-07 4.3448305e-06 -1.6774979e-06 -1.539181e-06 -0.0065600136 0 2499600 -0.006560015 -0.006560015 3.6905635e-07 4.2343244e-06 -1.6335689e-06 -1.4935865e-06 -0.006560015 0 2499700 -0.0065600164 -0.0065600164 3.6211328e-07 4.1272673e-06 -1.5910883e-06 -1.4498392e-06 -0.0065600164 0 2499800 -0.0065600178 -0.0065600178 3.5523015e-07 4.0235401e-06 -1.5500013e-06 -1.4078484e-06 -0.0065600178 0 2499900 -0.0065600191 -0.0065600191 3.484148e-07 3.9230283e-06 -1.5102553e-06 -1.3675286e-06 -0.0065600191 0 2500000 -0.0065600203 -0.0065600203 3.4167415e-07 3.8256214e-06 -1.4718001e-06 -1.3287988e-06 -0.0065600203 0 2500100 -0.0065600215 -0.0065600215 3.3501422e-07 3.7312131e-06 -1.4345875e-06 -1.2915829e-06 -0.0065600215 0 2500200 -0.0065600227 -0.0065600227 3.2844033e-07 3.639701e-06 -1.3985713e-06 -1.2558087e-06 -0.0065600227 0 2500300 -0.0065600239 -0.0065600239 3.2195702e-07 3.5509865e-06 -1.3637074e-06 -1.221408e-06 -0.0065600239 0 2500400 -0.006560025 -0.006560025 3.1556822e-07 3.4649746e-06 -1.3299534e-06 -1.1883165e-06 -0.006560025 0 2500500 -0.006560026 -0.006560026 3.0927726e-07 3.3815736e-06 -1.2972687e-06 -1.1564732e-06 -0.006560026 0 2500600 -0.006560027 -0.006560027 3.0308692e-07 3.3006954e-06 -1.2656143e-06 -1.1258204e-06 -0.006560027 0 2500700 -0.006560028 -0.006560028 2.9699951e-07 3.222255e-06 -1.234953e-06 -1.0963035e-06 -0.006560028 0 2500800 -0.006560029 -0.006560029 2.9101686e-07 3.1461702e-06 -1.2052488e-06 -1.0678709e-06 -0.006560029 0 2500900 -0.0065600299 -0.0065600299 2.8514043e-07 3.0723623e-06 -1.1764674e-06 -1.0404736e-06 -0.0065600299 0 2501000 -0.0065600309 -0.0065600309 2.7937128e-07 3.000755e-06 -1.1485758e-06 -1.0140653e-06 -0.0065600309 0 2501100 -0.0065600317 -0.0065600317 2.7371015e-07 2.9312748e-06 -1.1215424e-06 -9.8860195e-07 -0.0065600317 0 2501200 -0.0065600326 -0.0065600326 2.6815748e-07 2.8638511e-06 -1.0953368e-06 -9.640419e-07 -0.0065600326 0 2501300 -0.0065600334 -0.0065600334 2.6271343e-07 2.7984156e-06 -1.0699297e-06 -9.4034561e-07 -0.0065600334 0 2501400 -0.0065600343 -0.0065600343 2.5737793e-07 2.7349025e-06 -1.0452932e-06 -9.1747555e-07 -0.0065600343 0 2501500 -0.006560035 -0.006560035 2.5215065e-07 2.6732482e-06 -1.0214002e-06 -8.9539614e-07 -0.006560035 0 2501600 -0.0065600358 -0.0065600358 2.4703111e-07 2.6133917e-06 -9.9822483e-07 -8.740735e-07 -0.0065600358 0 2501700 -0.0065600366 -0.0065600366 2.4201861e-07 2.5552737e-06 -9.7574231e-07 -8.5347557e-07 -0.0065600366 0 2501800 -0.0065600373 -0.0065600373 2.3711234e-07 2.4988374e-06 -9.5392865e-07 -8.3357177e-07 -0.0065600373 0 2501900 -0.006560038 -0.006560038 2.3231131e-07 2.4440279e-06 -9.3276086e-07 -8.1433311e-07 -0.006560038 0 2502000 -0.0065600387 -0.0065600387 2.276144e-07 2.390792e-06 -9.1221683e-07 -7.9573198e-07 -0.0065600387 0 2502100 -0.0065600394 -0.0065600394 2.2302041e-07 2.3390787e-06 -8.9227529e-07 -7.7774214e-07 -0.0065600394 0 2502200 -0.0065600401 -0.0065600401 2.1852805e-07 2.2888385e-06 -8.7291575e-07 -7.6033859e-07 -0.0065600401 0 2502300 -0.0065600407 -0.0065600407 2.141359e-07 2.2400238e-06 -8.5411854e-07 -7.4349757e-07 -0.0065600407 0 2502400 -0.0065600413 -0.0065600413 2.0984253e-07 2.1925887e-06 -8.3586471e-07 -7.2719642e-07 -0.0065600413 0 2502500 -0.006560042 -0.006560042 2.0564639e-07 2.1464888e-06 -8.1813601e-07 -7.1141358e-07 -0.006560042 0 2502600 -0.0065600426 -0.0065600426 2.0154591e-07 2.1016811e-06 -8.0091489e-07 -6.961285e-07 -0.0065600426 0 2502700 -0.0065600432 -0.0065600432 1.9753948e-07 2.0581244e-06 -7.8418445e-07 -6.8132155e-07 -0.0065600432 0 2502800 -0.0065600438 -0.0065600438 1.9362543e-07 2.0157788e-06 -7.679284e-07 -6.6697408e-07 -0.0065600438 0 2502900 -0.0065600443 -0.0065600443 1.8980209e-07 1.9746056e-06 -7.5213106e-07 -6.5306824e-07 -0.0065600443 0 2503000 -0.0065600449 -0.0065600449 1.8606776e-07 1.9345676e-06 -7.3677734e-07 -6.3958703e-07 -0.0065600449 0 2503100 -0.0065600454 -0.0065600454 1.8242071e-07 1.895629e-06 -7.2185267e-07 -6.2651422e-07 -0.0065600454 0 2503200 -0.006560046 -0.006560046 1.7885921e-07 1.857755e-06 -7.0734305e-07 -6.138343e-07 -0.006560046 0 2503300 -0.0065600465 -0.0065600465 1.7538152e-07 1.820912e-06 -6.9323496e-07 -6.0153248e-07 -0.0065600465 0 2503400 -0.006560047 -0.006560047 1.719859e-07 1.7850677e-06 -6.7951537e-07 -5.8959459e-07 -0.006560047 0 2503500 -0.0065600475 -0.0065600475 1.6867062e-07 1.7501907e-06 -6.6617173e-07 -5.7800711e-07 -0.0065600475 0 2503600 -0.006560048 -0.006560048 1.6543396e-07 1.716251e-06 -6.5319195e-07 -5.6675712e-07 -0.006560048 0 2503700 -0.0065600485 -0.0065600485 1.6227418e-07 1.6832192e-06 -6.4056434e-07 -5.5583226e-07 -0.0065600485 0 2503800 -0.006560049 -0.006560049 1.5918959e-07 1.6510671e-06 -6.2827765e-07 -5.4522069e-07 -0.006560049 0 2503900 -0.0065600495 -0.0065600495 1.5617848e-07 1.6197676e-06 -6.1632104e-07 -5.349111e-07 -0.0065600495 0 2504000 -0.0065600499 -0.0065600499 1.5323917e-07 1.5892942e-06 -6.0468402e-07 -5.2489264e-07 -0.0065600499 0 2504100 -0.0065600504 -0.0065600504 1.5037002e-07 1.5596215e-06 -5.933565e-07 -5.1515495e-07 -0.0065600504 0 2504200 -0.0065600509 -0.0065600509 1.4756937e-07 1.5307249e-06 -5.8232871e-07 -5.0568809e-07 -0.0065600509 0 2504300 -0.0065600513 -0.0065600513 1.4483563e-07 1.5025807e-06 -5.7159127e-07 -4.9648251e-07 -0.0065600513 0 2504400 -0.0065600517 -0.0065600517 1.4216719e-07 1.4751658e-06 -5.6113507e-07 -4.8752913e-07 -0.0065600517 0 2504500 -0.0065600522 -0.0065600522 1.3956247e-07 1.448458e-06 -5.5095139e-07 -4.7881916e-07 -0.0065600522 0 2504600 -0.0065600526 -0.0065600526 1.3701995e-07 1.4224358e-06 -5.4103173e-07 -4.7034424e-07 -0.0065600526 0 2504700 -0.006560053 -0.006560053 1.345381e-07 1.3970785e-06 -5.3136794e-07 -4.620963e-07 -0.006560053 0 2504800 -0.0065600534 -0.0065600534 1.3211543e-07 1.372366e-06 -5.2195212e-07 -4.5406762e-07 -0.0065600534 0 2504900 -0.0065600538 -0.0065600538 1.2975048e-07 1.3482789e-06 -5.1277669e-07 -4.462508e-07 -0.0065600538 0 2505000 -0.0065600542 -0.0065600542 1.2744182e-07 1.3247984e-06 -5.0383424e-07 -4.3863873e-07 -0.0065600542 0 2505100 -0.0065600546 -0.0065600546 1.2518802e-07 1.3019064e-06 -4.9511771e-07 -4.3122458e-07 -0.0065600546 0 2505200 -0.006560055 -0.006560055 1.2298774e-07 1.2795852e-06 -4.866202e-07 -4.2400176e-07 -0.006560055 0 2505300 -0.0065600554 -0.0065600554 1.2083958e-07 1.2578179e-06 -4.7833512e-07 -4.16964e-07 -0.0065600554 0 2505400 -0.0065600557 -0.0065600557 1.1874226e-07 1.236588e-06 -4.7025602e-07 -4.1010522e-07 -0.0065600557 0 2505500 -0.0065600561 -0.0065600561 1.1669446e-07 1.2158797e-06 -4.6237674e-07 -4.0341961e-07 -0.0065600561 0 2505600 -0.0065600565 -0.0065600565 1.1469493e-07 1.1956776e-06 -4.5469126e-07 -3.9690156e-07 -0.0065600565 0 2505700 -0.0065600568 -0.0065600568 1.1274242e-07 1.1759668e-06 -4.4719384e-07 -3.9054571e-07 -0.0065600568 0 2505800 -0.0065600572 -0.0065600572 1.1083573e-07 1.1567329e-06 -4.3987885e-07 -3.8434684e-07 -0.0065600572 0 2505900 -0.0065600575 -0.0065600575 1.0897368e-07 1.137962e-06 -4.327409e-07 -3.783e-07 -0.0065600575 0 2506000 -0.0065600579 -0.0065600579 1.0715511e-07 1.1196405e-06 -4.2577477e-07 -3.7240038e-07 -0.0065600579 0 2506100 -0.0065600582 -0.0065600582 1.053789e-07 1.1017555e-06 -4.189754e-07 -3.6664336e-07 -0.0065600582 0 2506200 -0.0065600586 -0.0065600586 1.0364394e-07 1.0842942e-06 -4.1233789e-07 -3.610245e-07 -0.0065600586 0 2506300 -0.0065600589 -0.0065600589 1.0194917e-07 1.0672446e-06 -4.0585753e-07 -3.5553953e-07 -0.0065600589 0 2506400 -0.0065600592 -0.0065600592 1.0029354e-07 1.0505947e-06 -3.9952974e-07 -3.501843e-07 -0.0065600592 0 2506500 -0.0065600595 -0.0065600595 9.8676027e-08 1.034333e-06 -3.9335009e-07 -3.4495485e-07 -0.0065600595 0 2506600 -0.0065600599 -0.0065600599 9.709564e-08 1.0184486e-06 -3.8731432e-07 -3.3984735e-07 -0.0065600599 0 2506700 -0.0065600602 -0.0065600602 9.5551399e-08 1.0029306e-06 -3.8141828e-07 -3.3485811e-07 -0.0065600602 0 2506800 -0.0065600605 -0.0065600605 9.4042377e-08 9.8776865e-07 -3.7565795e-07 -3.2998357e-07 -0.0065600605 0 2506900 -0.0065600608 -0.0065600608 9.2567635e-08 9.7295269e-07 -3.7002947e-07 -3.2522032e-07 -0.0065600608 0 2507000 -0.0065600611 -0.0065600611 9.1126286e-08 9.5847295e-07 -3.6452909e-07 -3.2056499e-07 -0.0065600611 0 2507100 -0.0065600614 -0.0065600614 8.9717458e-08 9.4431999e-07 -3.5915316e-07 -3.1601446e-07 -0.0065600614 0 2507200 -0.0065600617 -0.0065600617 8.8340283e-08 9.3048465e-07 -3.5389818e-07 -3.1156562e-07 -0.0065600617 0 2507300 -0.006560062 -0.006560062 8.6993953e-08 9.1695808e-07 -3.4876074e-07 -3.0721548e-07 -0.006560062 0 2507400 -0.0065600623 -0.0065600623 8.5677655e-08 9.0373168e-07 -3.4373754e-07 -3.0296117e-07 -0.0065600623 0 2507500 -0.0065600626 -0.0065600626 8.4390594e-08 8.9079714e-07 -3.388254e-07 -2.9879995e-07 -0.0065600626 0 2507600 -0.0065600629 -0.0065600629 8.3132009e-08 8.7814639e-07 -3.3402123e-07 -2.9472913e-07 -0.0065600629 0 2507700 -0.0065600631 -0.0065600631 8.1901157e-08 8.6577163e-07 -3.2932203e-07 -2.9074612e-07 -0.0065600631 0 2507800 -0.0065600634 -0.0065600634 8.0697321e-08 8.5366529e-07 -3.247249e-07 -2.8684843e-07 -0.0065600634 0 2507900 -0.0065600637 -0.0065600637 7.9519784e-08 8.4182003e-07 -3.2022703e-07 -2.8303365e-07 -0.0065600637 0 2508000 -0.006560064 -0.006560064 7.8367862e-08 8.3022874e-07 -3.1582572e-07 -2.7929944e-07 -0.006560064 0 2508100 -0.0065600642 -0.0065600642 7.7240896e-08 8.1888456e-07 -3.1151831e-07 -2.7564356e-07 -0.0065600642 0 2508200 -0.0065600645 -0.0065600645 7.6138229e-08 8.0778077e-07 -3.0730226e-07 -2.7206383e-07 -0.0065600645 0 2508300 -0.0065600648 -0.0065600648 7.505923e-08 7.9691091e-07 -3.0317509e-07 -2.6855813e-07 -0.0065600648 0 2508400 -0.006560065 -0.006560065 7.4003287e-08 7.862687e-07 -2.9913441e-07 -2.6512444e-07 -0.006560065 0 2508500 -0.0065600653 -0.0065600653 7.29698e-08 7.7584807e-07 -2.951779e-07 -2.6176078e-07 -0.0065600653 0 2508558 -0.0065600654 -0.0065600654 7.2380428e-08 7.6990328e-07 -2.9292079e-07 -2.5984121e-07 -0.0065600654 0 Loop time of 43.8824 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655999429388 -0.00656006541781 -0.00656006542035 Force two-norm initial, final = 1.92344e-05 1.59492e-06 Force max component initial, final = 1.67687e-05 3.49465e-07 Final line search alpha, max atom move = 1 3.49465e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.321 | 39.321 | 39.321 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98985 | 0.98985 | 0.98985 | 0.0 | 2.26 Output | 0.023794 | 0.023794 | 0.023794 | 0.0 | 0.05 Modify | 0.06793 | 0.06793 | 0.06793 | 0.0 | 0.15 Other | | 3.48 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2508558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2508558 -0.0065591442 -0.0065591442 0.0012819455 -0.0014004559 0.0012501944 0.0039960981 -0.0065591442 0 2508600 -0.0065591455 -0.0065591455 3.4010832e-06 -0.00015333548 5.772642e-05 0.00010581231 -0.0065591455 0 2508700 -0.0065591466 -0.0065591466 3.5647312e-07 3.4176944e-06 -1.1422127e-06 -1.2060624e-06 -0.0065591466 0 2508800 -0.0065591476 -0.0065591476 3.4941792e-07 3.6408356e-06 -1.3901687e-06 -1.2024132e-06 -0.0065591476 0 2508900 -0.0065591486 -0.0065591486 3.4223688e-07 3.5501605e-06 -1.3552709e-06 -1.168179e-06 -0.0065591486 0 2509000 -0.0065591495 -0.0065591495 3.3516851e-07 3.4614727e-06 -1.3206531e-06 -1.135314e-06 -0.0065591495 0 2509100 -0.0065591505 -0.0065591505 3.2821686e-07 3.3755261e-06 -1.287151e-06 -1.1037245e-06 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2518300 -0.0065591856 -0.0065591856 6.2941266e-08 6.3707913e-07 -2.4080646e-07 -2.0744887e-07 -0.0065591856 0 2518400 -0.0065591858 -0.0065591858 6.213837e-08 6.2939794e-07 -2.3790913e-07 -2.050737e-07 -0.0065591858 0 2518500 -0.006559186 -0.006559186 6.135201e-08 6.2186908e-07 -2.3506919e-07 -2.0274387e-07 -0.006559186 0 2518558 -0.0065591861 -0.0065591861 6.0903328e-08 6.1757058e-07 -2.3344772e-07 -2.0141288e-07 -0.0065591861 0 Loop time of 43.8963 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655914422206 -0.00655918611747 -0.00655918611934 Force two-norm initial, final = 1.21291e-05 1.3679e-06 Force max component initial, final = 1.05548e-05 2.91696e-07 Final line search alpha, max atom move = 1 2.91696e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.064 | 39.064 | 39.064 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99416 | 0.99416 | 0.99416 | 0.0 | 2.26 Output | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.05 Modify | 0.092485 | 0.092485 | 0.092485 | 0.0 | 0.21 Other | | 3.722 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2518558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2518558 -0.0065586495 -0.0065586495 0.00077444829 -0.00011536887 0.00045106172 0.001987652 -0.0065586495 0 2518600 -0.0065586498 -0.0065586498 2.0535376e-06 -4.1803111e-05 -7.3751778e-07 4.8701241e-05 -0.0065586498 0 2518700 -0.0065586502 -0.0065586502 1.9499396e-07 1.7449127e-06 -6.3166361e-07 -5.282672e-07 -0.0065586502 0 2518800 -0.0065586506 -0.0065586506 1.9088028e-07 1.7723096e-06 -6.6500727e-07 -5.3466146e-07 -0.0065586506 0 2518900 -0.0065586509 -0.0065586509 1.8683572e-07 1.7337622e-06 -6.5051517e-07 -5.227399e-07 -0.0065586509 0 2519000 -0.0065586513 -0.0065586513 1.8289177e-07 1.6961714e-06 -6.3629125e-07 -5.1120481e-07 -0.0065586513 0 2519100 -0.0065586516 -0.0065586516 1.7904647e-07 1.6596656e-06 -6.2248527e-07 -5.0004094e-07 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-0.0065586695 -0.0065586695 4.2284309e-08 4.1429034e-07 -1.5509549e-07 -1.3234192e-07 -0.0065586695 0 2528400 -0.0065586696 -0.0065586696 4.1842867e-08 4.1020246e-07 -1.535666e-07 -1.3110726e-07 -0.0065586696 0 2528500 -0.0065586697 -0.0065586697 4.1409493e-08 4.0618537e-07 -1.5206415e-07 -1.2989274e-07 -0.0065586697 0 2528558 -0.0065586698 -0.0065586698 4.1161747e-08 4.0388722e-07 -1.5120458e-07 -1.291974e-07 -0.0065586698 0 Loop time of 43.883 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655864951079 -0.00655866976961 -0.0065586697708 Force two-norm initial, final = 5.7373e-06 1.09303e-06 Force max component initial, final = 5.25042e-06 2.14722e-07 Final line search alpha, max atom move = 1 2.14722e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.766 | 39.766 | 39.766 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.085 | 1.085 | 1.085 | 0.0 | 2.47 Output | 0.003319 | 0.003319 | 0.003319 | 0.0 | 0.01 Modify | 0.06793 | 0.06793 | 0.06793 | 0.0 | 0.15 Other | | 2.96 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2528558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2528558 -0.0065589529 -0.0065589529 -0.00039092019 0.00033283155 -0.00033279852 -0.0011727936 -0.0065589529 0 2528600 -0.006558953 -0.006558953 -9.8699747e-07 4.0763197e-05 -1.2670191e-05 -3.1053999e-05 -0.006558953 0 2528700 -0.0065589531 -0.0065589531 -6.0040896e-08 -2.8765775e-07 6.1962853e-08 4.557221e-08 -0.0065589531 0 2528800 -0.0065589533 -0.0065589533 -5.7689696e-08 -3.5079219e-07 1.2541515e-07 5.2307954e-08 -0.0065589533 0 2528900 -0.0065589534 -0.0065589534 -5.5351581e-08 -3.3479128e-07 1.1974269e-07 4.8993843e-08 -0.0065589534 0 2529000 -0.0065589535 -0.0065589535 -5.3095114e-08 -3.1912129e-07 1.1404862e-07 4.5787328e-08 -0.0065589535 0 2529100 -0.0065589536 -0.0065589536 -5.0917529e-08 -3.0397578e-07 1.0854322e-07 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-3.8952288e-08 -0.0065589602 0 2538300 -0.0065589602 -0.0065589602 7.7817072e-09 1.0087359e-07 -3.8563001e-08 -3.8965472e-08 -0.0065589602 0 2538400 -0.0065589603 -0.0065589603 7.8546642e-09 1.0121829e-07 -3.8680814e-08 -3.8973484e-08 -0.0065589603 0 2538500 -0.0065589604 -0.0065589604 7.9243512e-09 1.0153967e-07 -3.879011e-08 -3.8976504e-08 -0.0065589604 0 2538558 -0.0065589604 -0.0065589604 7.9633017e-09 1.0171565e-07 -3.8849714e-08 -3.8976033e-08 -0.0065589604 0 Loop time of 44.2361 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655895291215 -0.00655896038567 -0.0065589603862 Force two-norm initial, final = 3.50915e-06 7.3236e-07 Force max component initial, final = 3.09812e-06 1.13483e-07 Final line search alpha, max atom move = 1 1.13483e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.247 | 1.247 | 1.247 | 0.0 | 2.82 Output | 0.040136 | 0.040136 | 0.040136 | 0.0 | 0.09 Modify | 0.051556 | 0.051556 | 0.051556 | 0.0 | 0.12 Other | | 3.513 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2538558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2538558 -0.0065598023 -0.0065598023 -0.0011722469 0.0011756172 -0.0010874346 -0.0036049233 -0.0065598023 0 2538600 -0.0065598031 -0.0065598031 -3.1160103e-06 0.00013450167 -4.7395234e-05 -9.645447e-05 -0.0065598031 0 2538700 -0.0065598035 -0.0065598035 -3.5007867e-07 -1.9865496e-06 5.6599364e-07 3.7031992e-07 -0.0065598035 0 2538800 -0.0065598039 -0.0065598039 -3.3948112e-07 -2.1975489e-06 7.8541751e-07 3.9368802e-07 -0.0065598039 0 2538900 -0.0065598043 -0.0065598043 -3.2901884e-07 -2.1374873e-06 7.6482671e-07 3.8560408e-07 -0.0065598043 0 2539000 -0.0065598046 -0.0065598046 -3.1893688e-07 -2.0784996e-06 7.44092e-07 3.7759698e-07 -0.0065598046 0 2539100 -0.006559805 -0.006559805 -3.0921993e-07 -2.0212589e-06 7.2394234e-07 3.6965678e-07 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-6.0154192e-07 2.1636894e-07 1.2236318e-07 -0.0065598115 0 2543800 -0.0065598116 -0.0065598116 -8.5492374e-08 -5.8690183e-07 2.1107032e-07 1.1935439e-07 -0.0065598116 0 2543900 -0.0065598116 -0.0065598116 -8.3441972e-08 -5.7266177e-07 2.059157e-07 1.1642015e-07 -0.0065598116 0 2544000 -0.0065598117 -0.0065598117 -8.145012e-08 -5.5880999e-07 2.009009e-07 1.1355874e-07 -0.0065598117 0 2544100 -0.0065598117 -0.0065598117 -7.951492e-08 -5.4533504e-07 1.9602185e-07 1.1076844e-07 -0.0065598117 0 2544200 -0.0065598118 -0.0065598118 -7.7634548e-08 -5.3222582e-07 1.9127462e-07 1.0804755e-07 -0.0065598118 0 2544300 -0.0065598118 -0.0065598118 -7.5807243e-08 -5.1947161e-07 1.8665541e-07 1.0539447e-07 -0.0065598118 0 2544400 -0.0065598119 -0.0065598119 -7.4031326e-08 -5.07062e-07 1.8216052e-07 1.028075e-07 -0.0065598119 0 2544500 -0.0065598119 -0.0065598119 -7.2305164e-08 -4.949869e-07 1.7778633e-07 1.0028507e-07 -0.0065598119 0 2544600 -0.006559812 -0.006559812 -7.0627168e-08 -4.8323651e-07 1.7352939e-07 9.782562e-08 -0.006559812 0 2544700 -0.006559812 -0.006559812 -6.899584e-08 -4.718014e-07 1.6938629e-07 9.5427591e-08 -0.006559812 0 2544800 -0.0065598121 -0.0065598121 -6.7409702e-08 -4.6067234e-07 1.6535376e-07 9.3089474e-08 -0.0065598121 0 2544900 -0.0065598121 -0.0065598121 -6.5867342e-08 -4.4984044e-07 1.6142862e-07 9.0809786e-08 -0.0065598121 0 2545000 -0.0065598122 -0.0065598122 -6.4367406e-08 -4.3929707e-07 1.5760778e-07 8.8587064e-08 -0.0065598122 0 2545100 -0.0065598122 -0.0065598122 -6.2908554e-08 -4.2903383e-07 1.5388826e-07 8.6419909e-08 -0.0065598122 0 2545200 -0.0065598123 -0.0065598123 -6.1489534e-08 -4.1904265e-07 1.5026714e-07 8.4306913e-08 -0.0065598123 0 2545300 -0.0065598123 -0.0065598123 -6.0109108e-08 -4.0931564e-07 1.4674161e-07 8.2246713e-08 -0.0065598123 0 2545400 -0.0065598124 -0.0065598124 -5.8766098e-08 -3.9984518e-07 1.4330892e-07 8.0237969e-08 -0.0065598124 0 2545500 -0.0065598124 -0.0065598124 -5.7459356e-08 -3.9062388e-07 1.3996643e-07 7.8279385e-08 -0.0065598124 0 2545600 -0.0065598124 -0.0065598124 -5.6187762e-08 -3.8164455e-07 1.3671157e-07 7.6369689e-08 -0.0065598124 0 2545700 -0.0065598125 -0.0065598125 -5.4950266e-08 -3.7290027e-07 1.3354183e-07 7.4507636e-08 -0.0065598125 0 2545800 -0.0065598125 -0.0065598125 -5.3745829e-08 -3.6438428e-07 1.304548e-07 7.2691993e-08 -0.0065598125 0 2545900 -0.0065598126 -0.0065598126 -5.2573444e-08 -3.5609004e-07 1.2744812e-07 7.0921586e-08 -0.0065598126 0 2546000 -0.0065598126 -0.0065598126 -5.1432157e-08 -3.4801124e-07 1.2451951e-07 6.9195254e-08 -0.0065598126 0 2546100 -0.0065598126 -0.0065598126 -5.0321029e-08 -3.401417e-07 1.2166677e-07 6.7511841e-08 -0.0065598126 0 2546200 -0.0065598127 -0.0065598127 -4.923916e-08 -3.3247549e-07 1.1888774e-07 6.587027e-08 -0.0065598127 0 2546300 -0.0065598127 -0.0065598127 -4.8185688e-08 -3.2500684e-07 1.1618034e-07 6.4269443e-08 -0.0065598127 0 2546400 -0.0065598128 -0.0065598128 -4.7159752e-08 -3.1773011e-07 1.1354255e-07 6.270831e-08 -0.0065598128 0 2546500 -0.0065598128 -0.0065598128 -4.616054e-08 -3.1063989e-07 1.1097242e-07 6.1185853e-08 -0.0065598128 0 2546600 -0.0065598128 -0.0065598128 -4.5187278e-08 -3.037309e-07 1.0846802e-07 5.9701048e-08 -0.0065598128 0 2546700 -0.0065598129 -0.0065598129 -4.4239177e-08 -2.9699802e-07 1.0602755e-07 5.8252945e-08 -0.0065598129 0 2546800 -0.0065598129 -0.0065598129 -4.3315534e-08 -2.9043633e-07 1.0364917e-07 5.6840557e-08 -0.0065598129 0 2546900 -0.0065598129 -0.0065598129 -4.2415603e-08 -2.8404097e-07 1.0133117e-07 5.5462986e-08 -0.0065598129 0 2547000 -0.006559813 -0.006559813 -4.1538703e-08 -2.7780729e-07 9.9071859e-08 5.4119319e-08 -0.006559813 0 2547100 -0.006559813 -0.006559813 -4.0684166e-08 -2.7173077e-07 9.6869607e-08 5.2808662e-08 -0.006559813 0 2547200 -0.006559813 -0.006559813 -3.9851355e-08 -2.6580701e-07 9.4722801e-08 5.1530148e-08 -0.006559813 0 2547300 -0.0065598131 -0.0065598131 -3.9039618e-08 -2.6003177e-07 9.2629936e-08 5.0282976e-08 -0.0065598131 0 2547400 -0.0065598131 -0.0065598131 -3.8248382e-08 -2.5440091e-07 9.0589476e-08 4.9066289e-08 -0.0065598131 0 2547500 -0.0065598131 -0.0065598131 -3.7477027e-08 -2.4891041e-07 8.8600003e-08 4.7879324e-08 -0.0065598131 0 2547600 -0.0065598132 -0.0065598132 -3.6725002e-08 -2.4355639e-07 8.6660096e-08 4.6721286e-08 -0.0065598132 0 2547700 -0.0065598132 -0.0065598132 -3.5991751e-08 -2.3833506e-07 8.4768388e-08 4.5591419e-08 -0.0065598132 0 2547800 -0.0065598132 -0.0065598132 -3.5276749e-08 -2.3324278e-07 8.2923534e-08 4.4488996e-08 -0.0065598132 0 2547900 -0.0065598133 -0.0065598133 -3.4579468e-08 -2.2827599e-07 8.1124278e-08 4.3413307e-08 -0.0065598133 0 2548000 -0.0065598133 -0.0065598133 -3.3899411e-08 -2.2343123e-07 7.9369354e-08 4.2363643e-08 -0.0065598133 0 2548100 -0.0065598133 -0.0065598133 -3.3236089e-08 -2.1870516e-07 7.7657549e-08 4.1339342e-08 -0.0065598133 0 2548200 -0.0065598134 -0.0065598134 -3.2589041e-08 -2.1409454e-07 7.5987683e-08 4.0339729e-08 -0.0065598134 0 2548300 -0.0065598134 -0.0065598134 -3.1957807e-08 -2.095962e-07 7.4358618e-08 3.9364165e-08 -0.0065598134 0 2548400 -0.0065598134 -0.0065598134 -3.1341938e-08 -2.052071e-07 7.2769247e-08 3.8412043e-08 -0.0065598134 0 2548500 -0.0065598135 -0.0065598135 -3.0741025e-08 -2.0092428e-07 7.1218477e-08 3.7482723e-08 -0.0065598135 0 2548558 -0.0065598135 -0.0065598135 -3.0399174e-08 -1.9848778e-07 7.0336308e-08 3.6953945e-08 -0.0065598135 0 Loop time of 43.8751 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065598022557 -0.00655981348332 -0.00655981348362 Force two-norm initial, final = 1.06289e-05 5.49692e-07 Force max component initial, final = 9.52275e-06 8.85631e-08 Final line search alpha, max atom move = 1 8.85631e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.386 | 39.386 | 39.386 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1293 | 1.1293 | 1.1293 | 0.0 | 2.57 Output | 0.02373 | 0.02373 | 0.02373 | 0.0 | 0.05 Modify | 0.0516 | 0.0516 | 0.0516 | 0.0 | 0.12 Other | | 3.285 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2548558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2548558 -0.0065611601 -0.0065611601 -0.0018723021 0.0019825002 -0.001811173 -0.0057882336 -0.0065611601 0 2548600 -0.0065611624 -0.0065611624 -5.0412183e-06 0.00022399134 -8.2936839e-05 -0.00015617816 -0.0065611624 0 2548700 -0.0065611636 -0.0065611636 -6.4052752e-07 -3.2371699e-06 8.7940562e-07 4.3618176e-07 -0.0065611636 0 2548800 -0.0065611647 -0.0065611647 -6.2115311e-07 -3.6049742e-06 1.2561582e-06 4.8535671e-07 -0.0065611647 0 2548900 -0.0065611657 -0.0065611657 -6.0210663e-07 -3.5144115e-06 1.2266399e-06 4.814517e-07 -0.0065611657 0 2549000 -0.0065611667 -0.0065611667 -5.8379146e-07 -3.4252169e-06 1.1966554e-06 4.7718712e-07 -0.0065611667 0 2549100 -0.0065611677 -0.0065611677 -5.6617562e-07 -3.3385459e-06 1.1674418e-06 4.7257725e-07 -0.0065611677 0 2549200 -0.0065611686 -0.0065611686 -5.4922742e-07 -3.2543277e-06 1.1389848e-06 4.6766066e-07 -0.0065611686 0 2549300 -0.0065611695 -0.0065611695 -5.3291682e-07 -3.1724899e-06 1.1112664e-06 4.6247306e-07 -0.0065611695 0 2549400 -0.0065611703 -0.0065611703 -5.1721536e-07 -3.0929625e-06 1.084269e-06 4.5704743e-07 -0.0065611703 0 2549500 -0.0065611711 -0.0065611711 -5.0209598e-07 -3.0156776e-06 1.0579754e-06 4.5141423e-07 -0.0065611711 0 2549600 -0.0065611719 -0.0065611719 -4.8753306e-07 -2.940569e-06 1.0323684e-06 4.4560145e-07 -0.0065611719 0 2549700 -0.0065611726 -0.0065611726 -4.7350224e-07 -2.8675728e-06 1.0074312e-06 4.3963493e-07 -0.0065611726 0 2549800 -0.0065611733 -0.0065611733 -4.5998041e-07 -2.7966269e-06 9.8314726e-07 4.3353839e-07 -0.0065611733 0 2549900 -0.0065611739 -0.0065611739 -4.4694564e-07 -2.7276709e-06 9.5950035e-07 4.2733365e-07 -0.0065611739 0 2550000 -0.0065611746 -0.0065611746 -4.3437704e-07 -2.6606464e-06 9.3647453e-07 4.2104077e-07 -0.0065611746 0 2550100 -0.0065611752 -0.0065611752 -4.2225478e-07 -2.5954966e-06 9.1405413e-07 4.1467811e-07 -0.0065611752 0 2550200 -0.0065611758 -0.0065611758 -4.1056003e-07 -2.5321664e-06 8.9222378e-07 4.0826253e-07 -0.0065611758 0 2550300 -0.0065611763 -0.0065611763 -3.9927485e-07 -2.4706024e-06 8.7096844e-07 4.018094e-07 -0.0065611763 0 2550400 -0.0065611768 -0.0065611768 -3.8838219e-07 -2.4107527e-06 8.5027334e-07 3.9533284e-07 -0.0065611768 0 2550500 -0.0065611773 -0.0065611773 -3.7786579e-07 -2.3525671e-06 8.3012405e-07 3.888457e-07 -0.0065611773 0 2550600 -0.0065611778 -0.0065611778 -3.6771023e-07 -2.2959968e-06 8.1050641e-07 3.8235966e-07 -0.0065611778 0 2550700 -0.0065611783 -0.0065611783 -3.5790077e-07 -2.2409943e-06 7.9140657e-07 3.7588539e-07 -0.0065611783 0 2550800 -0.0065611787 -0.0065611787 -3.4842339e-07 -2.1875137e-06 7.7281101e-07 3.6943253e-07 -0.0065611787 0 2550900 -0.0065611792 -0.0065611792 -3.3926475e-07 -2.1355105e-06 7.5470646e-07 3.6300983e-07 -0.0065611792 0 2551000 -0.0065611796 -0.0065611796 -3.304121e-07 -2.0849415e-06 7.3708e-07 3.5662521e-07 -0.0065611796 0 2551100 -0.00656118 -0.00656118 -3.218533e-07 -2.0357646e-06 7.1991896e-07 3.5028579e-07 -0.00656118 0 2551200 -0.0065611803 -0.0065611803 -3.1357676e-07 -1.9879393e-06 7.03211e-07 3.4399796e-07 -0.0065611803 0 2551300 -0.0065611807 -0.0065611807 -3.0557145e-07 -1.9414259e-06 6.8694404e-07 3.3776748e-07 -0.0065611807 0 2551400 -0.006561181 -0.006561181 -2.9782681e-07 -1.8961862e-06 6.7110631e-07 3.3159943e-07 -0.006561181 0 2551500 -0.0065611814 -0.0065611814 -2.9033276e-07 -1.8521829e-06 6.556863e-07 3.2549837e-07 -0.0065611814 0 2551600 -0.0065611817 -0.0065611817 -2.8307969e-07 -1.8093802e-06 6.406728e-07 3.1946832e-07 -0.0065611817 0 2551700 -0.006561182 -0.006561182 -2.7605843e-07 -1.7677429e-06 6.2605485e-07 3.1351278e-07 -0.006561182 0 2551800 -0.0065611823 -0.0065611823 -2.6926018e-07 -1.7272372e-06 6.1182179e-07 3.0763485e-07 -0.0065611823 0 2551900 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-1.7317938e-07 -1.1341639e-06 4.0214236e-07 2.1248342e-07 -0.0065611865 0 2553800 -0.0065611867 -0.0065611867 -1.6947571e-07 -1.1105234e-06 3.9373981e-07 2.0835641e-07 -0.0065611867 0 2553900 -0.0065611868 -0.0065611868 -1.6587659e-07 -1.0874951e-06 3.8555208e-07 2.0431323e-07 -0.0065611868 0 2554000 -0.006561187 -0.006561187 -1.6237855e-07 -1.0650616e-06 3.7757325e-07 2.0035276e-07 -0.006561187 0 2554100 -0.0065611871 -0.0065611871 -1.5897824e-07 -1.0432062e-06 3.6979755e-07 1.964739e-07 -0.0065611871 0 2554200 -0.0065611873 -0.0065611873 -1.5567244e-07 -1.0219122e-06 3.622194e-07 1.9267546e-07 -0.0065611873 0 2554300 -0.0065611874 -0.0065611874 -1.5245807e-07 -1.0011638e-06 3.5483336e-07 1.8895626e-07 -0.0065611874 0 2554400 -0.0065611875 -0.0065611875 -1.4933215e-07 -9.8094566e-07 3.4763413e-07 1.8531508e-07 -0.0065611875 0 2554500 -0.0065611877 -0.0065611877 -1.462918e-07 -9.6124264e-07 3.4061659e-07 1.8175066e-07 -0.0065611877 0 2554600 -0.0065611878 -0.0065611878 -1.4333426e-07 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2.3592181e-07 1.2689523e-07 -0.0065611898 0 2556500 -0.0065611898 -0.0065611898 -9.9853071e-08 -6.5580947e-07 2.3165384e-07 1.2459642e-07 -0.0065611898 0 2556600 -0.0065611899 -0.0065611899 -9.8102758e-08 -6.4414376e-07 2.2748751e-07 1.2234797e-07 -0.0065611899 0 2556700 -0.00656119 -0.00656119 -9.6395512e-08 -6.3275541e-07 2.234201e-07 1.2014877e-07 -0.00656119 0 2556800 -0.0065611901 -0.0065611901 -9.4730079e-08 -6.2163685e-07 2.1944891e-07 1.179977e-07 -0.0065611901 0 2556900 -0.0065611902 -0.0065611902 -9.3105238e-08 -6.1078079e-07 2.155714e-07 1.1589368e-07 -0.0065611902 0 2557000 -0.0065611903 -0.0065611903 -9.1519822e-08 -6.0018014e-07 2.1178503e-07 1.1383565e-07 -0.0065611903 0 2557100 -0.0065611903 -0.0065611903 -8.9972679e-08 -5.8982797e-07 2.0808738e-07 1.1182255e-07 -0.0065611903 0 2557200 -0.0065611904 -0.0065611904 -8.846272e-08 -5.7971758e-07 2.0447606e-07 1.0985336e-07 -0.0065611904 0 2557300 -0.0065611905 -0.0065611905 -8.698888e-08 -5.6984249e-07 2.0094878e-07 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-0.0065611912 0 2558300 -0.0065611912 -0.0065611912 -7.4025811e-08 -4.8272915e-07 1.698358e-07 9.081592e-08 -0.0065611912 0 2558400 -0.0065611913 -0.0065611913 -7.2888029e-08 -4.7506298e-07 1.6709834e-07 8.9300547e-08 -0.0065611913 0 2558500 -0.0065611914 -0.0065611914 -7.1775969e-08 -4.6756725e-07 1.6442188e-07 8.7817472e-08 -0.0065611914 0 2558558 -0.0065611914 -0.0065611914 -7.114247e-08 -4.6329606e-07 1.6289686e-07 8.6971789e-08 -0.0065611914 0 Loop time of 43.9559 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656116007914 -0.00656119140096 -0.00656119140162 Force two-norm initial, final = 1.72206e-05 8.08139e-07 Force max component initial, final = 1.5289e-05 1.75336e-07 Final line search alpha, max atom move = 1 1.75336e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.048 | 40.048 | 40.048 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87615 | 0.87615 | 0.87615 | 0.0 | 1.99 Output | 0.023736 | 0.023736 | 0.023736 | 0.0 | 0.05 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.26 Other | | 2.895 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2558558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2558558 -0.0065629585 -0.0065629585 -0.0024437831 0.0027462653 -0.0024975867 -0.0075800279 -0.0065629585 0 2558600 -0.0065629626 -0.0065629626 -6.6066082e-06 0.00030737433 -0.0001207077 -0.00020648645 -0.0065629626 0 2558700 -0.0065629649 -0.0065629649 -8.8590718e-07 -3.8564661e-06 9.2914733e-07 2.6959728e-07 -0.0065629649 0 2558800 -0.006562967 -0.006562967 -8.5884571e-07 -4.3915617e-06 1.4650639e-06 3.4996066e-07 -0.006562967 0 2558900 -0.006562969 -0.006562969 -8.3231915e-07 -4.2869115e-06 1.4334837e-06 3.5647036e-07 -0.006562969 0 2559000 -0.006562971 -0.006562971 -8.0685211e-07 -4.1834531e-06 1.4009324e-06 3.6196439e-07 -0.006562971 0 2559100 -0.0065629728 -0.0065629728 -7.8239601e-07 -4.0828227e-06 1.3691383e-06 3.6649639e-07 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-0.0065630228 -0.0065630228 -1.1352168e-07 -6.7517408e-07 2.2932308e-07 1.0528597e-07 -0.0065630228 0 2568400 -0.006563023 -0.006563023 -1.119575e-07 -6.6549344e-07 2.2597093e-07 1.0365002e-07 -0.006563023 0 2568500 -0.0065630231 -0.0065630231 -1.1042728e-07 -6.5601931e-07 2.226905e-07 1.0204698e-07 -0.0065630231 0 2568558 -0.0065630232 -0.0065630232 -1.0955496e-07 -6.5061687e-07 2.2081999e-07 1.0113201e-07 -0.0065630232 0 Loop time of 43.787 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656295849128 -0.00656302322496 -0.00656302322661 Force two-norm initial, final = 2.28139e-05 1.28506e-06 Force max component initial, final = 2.00192e-05 3.09313e-07 Final line search alpha, max atom move = 1 3.09313e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.821 | 39.821 | 39.821 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79177 | 0.79177 | 0.79177 | 0.0 | 1.81 Output | 0.0032229 | 0.0032229 | 0.0032229 | 0.0 | 0.01 Modify | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.24 Other | | 3.067 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2568558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2568558 -0.0065650868 -0.0065650868 -0.0028294875 0.0034533458 -0.0031342656 -0.0088075426 -0.0065650868 0 2568600 -0.0065650927 -0.0065650927 -7.6337962e-06 0.00038160454 -0.00016190557 -0.00024260036 -0.0065650927 0 2568700 -0.006565096 -0.006565096 -1.0376356e-06 -3.7153793e-06 6.5524863e-07 -5.2776097e-08 -0.006565096 0 2568800 -0.0065650992 -0.0065650992 -1.0057051e-06 -4.4255709e-06 1.3501726e-06 5.8283048e-08 -0.0065650992 0 2568900 -0.0065651022 -0.0065651022 -9.7446639e-07 -4.3244141e-06 1.3237503e-06 7.7264569e-08 -0.0065651022 0 2569000 -0.0065651051 -0.0065651051 -9.4451269e-07 -4.2238393e-06 1.2957118e-06 9.4589453e-08 -0.0065651051 0 2569100 -0.0065651079 -0.0065651079 -9.1578328e-07 -4.1259495e-06 1.2682459e-06 1.1035374e-07 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-0.0065651866 0 2577400 -0.006565187 -0.006565187 -1.626522e-07 -8.4542348e-07 2.6520072e-07 9.2266164e-08 -0.006565187 0 2577500 -0.0065651873 -0.0065651873 -1.6044142e-07 -8.3329973e-07 2.612909e-07 9.0684565e-08 -0.0065651873 0 2577600 -0.0065651877 -0.0065651877 -1.5827962e-07 -8.214369e-07 2.5746531e-07 8.9132729e-08 -0.0065651877 0 2577700 -0.0065651881 -0.0065651881 -1.5616545e-07 -8.0982836e-07 2.5372181e-07 8.7610204e-08 -0.0065651881 0 2577800 -0.0065651884 -0.0065651884 -1.5409754e-07 -7.984676e-07 2.5005839e-07 8.6116601e-08 -0.0065651884 0 2577900 -0.0065651887 -0.0065651887 -1.5207463e-07 -7.8734838e-07 2.4647302e-07 8.4651462e-08 -0.0065651887 0 2578000 -0.0065651891 -0.0065651891 -1.5009548e-07 -7.7646453e-07 2.4296377e-07 8.3214334e-08 -0.0065651891 0 2578100 -0.0065651894 -0.0065651894 -1.4815886e-07 -7.6581013e-07 2.3952873e-07 8.1804819e-08 -0.0065651894 0 2578200 -0.0065651898 -0.0065651898 -1.4626362e-07 -7.5537937e-07 2.3616609e-07 8.0422431e-08 -0.0065651898 0 2578300 -0.0065651901 -0.0065651901 -1.4440863e-07 -7.4516664e-07 2.3287402e-07 7.9066731e-08 -0.0065651901 0 2578400 -0.0065651904 -0.0065651904 -1.4259279e-07 -7.3516646e-07 2.296508e-07 7.7737282e-08 -0.0065651904 0 2578500 -0.0065651907 -0.0065651907 -1.4081506e-07 -7.253735e-07 2.264947e-07 7.6433615e-08 -0.0065651907 0 2578558 -0.0065651909 -0.0065651909 -1.3980103e-07 -7.1978649e-07 2.2469427e-07 7.5689115e-08 -0.0065651909 0 Loop time of 43.8909 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656508677652 -0.00656519091737 -0.00656519092056 Force two-norm initial, final = 2.69683e-05 1.78484e-06 Force max component initial, final = 2.32572e-05 4.30499e-07 Final line search alpha, max atom move = 1 4.30499e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.474 | 39.474 | 39.474 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96259 | 0.96259 | 0.96259 | 0.0 | 2.19 Output | 0.0032856 | 0.0032856 | 0.0032856 | 0.0 | 0.01 Modify | 0.010745 | 0.010745 | 0.010745 | 0.0 | 0.02 Other | | 3.44 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2578558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2578558 -0.0065673858 -0.0065673858 -0.0029754676 0.0044083995 -0.004071088 -0.0092637143 -0.0065673858 0 2578600 -0.0065673932 -0.0065673932 -7.943364e-06 0.00047125623 -0.00023750763 -0.0002575787 -0.0065673932 0 2578700 -0.0065673972 -0.0065673972 -1.0530935e-06 -2.6980777e-06 -6.2243926e-08 -3.989588e-07 -0.0065673972 0 2578800 -0.0065674011 -0.0065674011 -1.0207936e-06 -3.6656094e-06 8.7060745e-07 -2.6737884e-07 -0.0065674011 0 2578900 -0.0065674048 -0.0065674048 -9.8912542e-07 -3.5849733e-06 8.5667599e-07 -2.3907893e-07 -0.0065674048 0 2579000 -0.0065674084 -0.0065674084 -9.587893e-07 -3.5037246e-06 8.4016238e-07 -2.1280566e-07 -0.0065674084 0 2579100 -0.0065674118 -0.0065674118 -9.2972137e-07 -3.4246287e-06 8.2389906e-07 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-0.0065675219 0 2588300 -0.0065675224 -0.0065675224 -1.6062021e-07 -6.6381442e-07 1.6239338e-07 1.9560404e-08 -0.0065675224 0 2588400 -0.0065675229 -0.0065675229 -1.5879045e-07 -6.5540945e-07 1.6020528e-07 1.8832817e-08 -0.0065675229 0 2588500 -0.0065675234 -0.0065675234 -1.5699769e-07 -6.4717446e-07 1.5806194e-07 1.8119461e-08 -0.0065675234 0 2588558 -0.0065675237 -0.0065675237 -1.5597443e-07 -6.4247438e-07 1.568389e-07 1.7712175e-08 -0.0065675237 0 Loop time of 43.8805 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656738578622 -0.00656752370663 -0.00656752371154 Force two-norm initial, final = 2.9853e-05 2.21578e-06 Force max component initial, final = 2.44569e-05 5.24861e-07 Final line search alpha, max atom move = 1 5.24861e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.867 | 39.867 | 39.867 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97031 | 0.97031 | 0.97031 | 0.0 | 2.21 Output | 0.0032954 | 0.0032954 | 0.0032954 | 0.0 | 0.01 Modify | 0.071895 | 0.071895 | 0.071895 | 0.0 | 0.16 Other | | 2.968 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2588558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2588558 -0.0065696024 -0.0065696024 -0.0027789655 0.004527617 -0.0041847663 -0.0086797471 -0.0065696024 0 2588600 -0.0065696095 -0.0065696095 -7.3510369e-06 0.00047864511 -0.00025559819 -0.00024510003 -0.0065696095 0 2588700 -0.0065696135 -0.0065696135 -9.1008048e-07 -1.2716281e-06 -8.4717851e-07 -6.114348e-07 -0.0065696135 0 2588800 -0.0065696174 -0.0065696174 -8.8260557e-07 -2.3055172e-06 1.3080041e-07 -4.7309993e-07 -0.0065696174 0 2588900 -0.0065696211 -0.0065696211 -8.5574859e-07 -2.2565385e-06 1.3298248e-07 -4.4368975e-07 -0.0065696211 0 2589000 -0.0065696246 -0.0065696246 -8.300379e-07 -2.2060534e-06 1.3214748e-07 -4.1620779e-07 -0.0065696246 0 2589100 -0.0065696281 -0.0065696281 -8.0541753e-07 -2.1569329e-06 1.3119021e-07 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-5.1683405e-08 -0.0065697495 0 2598200 -0.0065697502 -0.0065697502 -1.5942267e-07 -4.5329772e-07 2.6801128e-08 -5.1771424e-08 -0.0065697502 0 2598300 -0.0065697508 -0.0065697508 -1.578049e-07 -4.4789715e-07 2.6338752e-08 -5.1856292e-08 -0.0065697508 0 2598400 -0.0065697514 -0.0065697514 -1.5621843e-07 -4.4260361e-07 2.5886205e-08 -5.1937884e-08 -0.0065697514 0 2598500 -0.0065697521 -0.0065697521 -1.5466243e-07 -4.3741447e-07 2.544326e-08 -5.2016096e-08 -0.0065697521 0 2598558 -0.0065697524 -0.0065697524 -1.5377359e-07 -4.3445159e-07 2.5190674e-08 -5.205987e-08 -0.0065697524 0 Loop time of 43.9768 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656960239852 -0.00656975242153 -0.00656975242776 Force two-norm initial, final = 2.88308e-05 2.49703e-06 Force max component initial, final = 2.29104e-05 5.74216e-07 Final line search alpha, max atom move = 1 5.74216e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0732 | 1.0732 | 1.0732 | 0.0 | 2.44 Output | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 0.01 Modify | 0.047451 | 0.047451 | 0.047451 | 0.0 | 0.11 Other | | 3.324 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598558 -0.0065713976 -0.0065713976 -0.0021611614 0.0049810929 -0.0046799848 -0.0067845921 -0.0065713976 0 2598600 -0.0065714036 -0.0065714036 -5.6471523e-06 0.00049886973 -0.0003207005 -0.00019511068 -0.0065714036 0 2598700 -0.0065714067 -0.0065714067 -6.3001348e-07 4.0683182e-07 -1.7454647e-06 -5.514076e-07 -0.0065714067 0 2598800 -0.0065714096 -0.0065714096 -6.1240166e-07 -7.6842049e-07 -6.3555301e-07 -4.332315e-07 -0.0065714096 0 2598900 -0.0065714124 -0.0065714124 -5.9509068e-07 -7.5415507e-07 -6.1778192e-07 -4.1333506e-07 -0.0065714124 0 2599000 -0.0065714151 -0.0065714151 -5.78513e-07 -7.3719312e-07 -6.0362503e-07 -3.9472085e-07 -0.0065714151 0 2599100 -0.0065714177 -0.0065714177 -5.6263295e-07 -7.2072824e-07 -5.8991464e-07 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-1.8883219e-07 -1.5482416e-07 -1.0539433e-07 -0.0065715187 0 2607300 -0.0065715194 -0.0065715194 -1.4828359e-07 -1.8669015e-07 -1.5309233e-07 -1.0506828e-07 -0.0065715194 0 2607400 -0.0065715201 -0.0065715201 -1.4691065e-07 -1.8459093e-07 -1.5139503e-07 -1.0474598e-07 -0.0065715201 0 2607500 -0.0065715208 -0.0065715208 -1.4556399e-07 -1.8253346e-07 -1.4973139e-07 -1.0442713e-07 -0.0065715208 0 2607600 -0.0065715215 -0.0065715215 -1.442429e-07 -1.8051669e-07 -1.4810057e-07 -1.0411145e-07 -0.0065715215 0 2607700 -0.0065715222 -0.0065715222 -1.4294669e-07 -1.7853962e-07 -1.4650173e-07 -1.0379872e-07 -0.0065715222 0 2607800 -0.0065715229 -0.0065715229 -1.4167468e-07 -1.7660123e-07 -1.4493408e-07 -1.0348873e-07 -0.0065715229 0 2607900 -0.0065715235 -0.0065715235 -1.4042622e-07 -1.7470058e-07 -1.4339684e-07 -1.0318126e-07 -0.0065715235 0 2608000 -0.0065715242 -0.0065715242 -1.3920069e-07 -1.7283673e-07 -1.4188924e-07 -1.0287609e-07 -0.0065715242 0 2608100 -0.0065715249 -0.0065715249 -1.3799747e-07 -1.7100877e-07 -1.4041056e-07 -1.0257309e-07 -0.0065715249 0 2608200 -0.0065715256 -0.0065715256 -1.3681598e-07 -1.6921581e-07 -1.3896008e-07 -1.0227206e-07 -0.0065715256 0 2608300 -0.0065715262 -0.0065715262 -1.3565567e-07 -1.6745701e-07 -1.375371e-07 -1.0197289e-07 -0.0065715262 0 2608400 -0.0065715269 -0.0065715269 -1.3451596e-07 -1.6573152e-07 -1.3614095e-07 -1.0167541e-07 -0.0065715269 0 2608500 -0.0065715275 -0.0065715275 -1.3339635e-07 -1.6403853e-07 -1.3477099e-07 -1.0137952e-07 -0.0065715275 0 2608558 -0.0065715279 -0.0065715279 -1.3275597e-07 -1.6307117e-07 -1.3398815e-07 -1.0120857e-07 -0.0065715279 0 Loop time of 43.927 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657139763709 -0.00657152789315 -0.00657152789963 Force two-norm initial, final = 2.60167e-05 2.54626e-06 Force max component initial, final = 1.79046e-05 5.57981e-07 Final line search alpha, max atom move = 1 5.57981e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.538 | 39.538 | 39.538 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0114 | 1.0114 | 1.0114 | 0.0 | 2.30 Output | 0.044069 | 0.044069 | 0.044069 | 0.0 | 0.10 Modify | 0.01072 | 0.01072 | 0.01072 | 0.0 | 0.02 Other | | 3.323 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2608558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2608558 -0.0065723533 -0.0065723533 -0.0010486297 0.0048007991 -0.0045747949 -0.0033718932 -0.0065723533 0 2608600 -0.006572357 -0.006572357 -2.7849515e-06 0.00044418355 -0.00035099999 -0.00010153841 -0.006572357 0 2608700 -0.0065723585 -0.0065723585 -3.0005471e-07 1.3432198e-06 -1.9750619e-06 -2.683221e-07 -0.0065723585 0 2608800 -0.0065723598 -0.0065723598 -2.9380254e-07 2.0647396e-07 -8.912911e-07 -1.9659047e-07 -0.0065723598 0 2608900 -0.0065723612 -0.0065723612 -2.8757519e-07 1.9930104e-07 -8.7039124e-07 -1.9163537e-07 -0.0065723612 0 2609000 -0.0065723625 -0.0065723625 -2.8158407e-07 1.9528679e-07 -8.5296741e-07 -1.870716e-07 -0.0065723625 0 2609100 -0.0065723638 -0.0065723638 -2.7581851e-07 1.9136259e-07 -8.3602019e-07 -1.8279792e-07 -0.0065723638 0 2609200 -0.0065723651 -0.0065723651 -2.7026779e-07 1.8751915e-07 -8.1952727e-07 -1.7879526e-07 -0.0065723651 0 2609300 -0.0065723663 -0.0065723663 -2.6492177e-07 1.8375556e-07 -8.0347495e-07 -1.7504591e-07 -0.0065723663 0 2609400 -0.0065723675 -0.0065723675 -2.5977086e-07 1.800709e-07 -7.8785013e-07 -1.7153335e-07 -0.0065723675 0 2609500 -0.0065723687 -0.0065723687 -2.5480596e-07 1.7646417e-07 -7.7264002e-07 -1.6824204e-07 -0.0065723687 0 2609600 -0.0065723699 -0.0065723699 -2.5001849e-07 1.7293432e-07 -7.5783232e-07 -1.6515748e-07 -0.0065723699 0 2609700 -0.0065723711 -0.0065723711 -2.454003e-07 1.6948029e-07 -7.434151e-07 -1.6226608e-07 -0.0065723711 0 2609800 -0.0065723722 -0.0065723722 -2.4094366e-07 1.6610094e-07 -7.2937681e-07 -1.5955512e-07 -0.0065723722 0 2609900 -0.0065723733 -0.0065723733 -2.3664126e-07 1.6279515e-07 -7.1570627e-07 -1.5701267e-07 -0.0065723733 0 2610000 -0.0065723744 -0.0065723744 -2.3248617e-07 1.5956173e-07 -7.0239266e-07 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-1.2350185e-07 -0.0065723989 0 2612800 -0.0065723997 -0.0065723997 -1.563931e-07 9.3490298e-08 -4.3969141e-07 -1.2297818e-07 -0.0065723997 0 2612900 -0.0065724005 -0.0065724005 -1.5463227e-07 9.1836405e-08 -4.3325926e-07 -1.2247397e-07 -0.0065724005 0 2613000 -0.0065724012 -0.0065724012 -1.5291486e-07 9.0220698e-08 -4.2697752e-07 -1.2198775e-07 -0.0065724012 0 2613100 -0.006572402 -0.006572402 -1.5123932e-07 8.8642249e-08 -4.2084204e-07 -1.2151818e-07 -0.006572402 0 2613200 -0.0065724027 -0.0065724027 -1.4960423e-07 8.7100173e-08 -4.1484885e-07 -1.21064e-07 -0.0065724027 0 2613300 -0.0065724034 -0.0065724034 -1.4800816e-07 8.5593605e-08 -4.0899404e-07 -1.2062404e-07 -0.0065724034 0 2613400 -0.0065724042 -0.0065724042 -1.464498e-07 8.4121661e-08 -4.0327386e-07 -1.2019721e-07 -0.0065724042 0 2613500 -0.0065724049 -0.0065724049 -1.4492787e-07 8.268352e-08 -3.9768463e-07 -1.1978249e-07 -0.0065724049 0 2613600 -0.0065724056 -0.0065724056 -1.4344114e-07 8.1278344e-08 -3.922228e-07 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-1.1060467e-07 -0.0065724233 0 2616400 -0.0065724239 -0.0065724239 -1.124019e-07 5.2506163e-08 -2.7939823e-07 -1.1031363e-07 -0.0065724239 0 2616500 -0.0065724244 -0.0065724244 -1.1157315e-07 5.1772525e-08 -2.7646862e-07 -1.1002336e-07 -0.0065724244 0 2616600 -0.006572425 -0.006572425 -1.1075867e-07 5.1054416e-08 -2.7359661e-07 -1.0973381e-07 -0.006572425 0 2616700 -0.0065724256 -0.0065724256 -1.0995806e-07 5.0351449e-08 -2.7078074e-07 -1.094449e-07 -0.0065724256 0 2616800 -0.0065724262 -0.0065724262 -1.0917098e-07 4.9663242e-08 -2.6801962e-07 -1.0915658e-07 -0.0065724262 0 2616900 -0.0065724268 -0.0065724268 -1.0839707e-07 4.8989452e-08 -2.6531188e-07 -1.0886879e-07 -0.0065724268 0 2617000 -0.0065724274 -0.0065724274 -1.07636e-07 4.8329702e-08 -2.626562e-07 -1.085815e-07 -0.0065724274 0 2617100 -0.0065724279 -0.0065724279 -1.0688744e-07 4.7683658e-08 -2.600513e-07 -1.0829468e-07 -0.0065724279 0 2617200 -0.0065724285 -0.0065724285 -1.0615106e-07 4.7050985e-08 -2.574959e-07 -1.0800827e-07 -0.0065724285 0 2617300 -0.0065724291 -0.0065724291 -1.0542658e-07 4.6431337e-08 -2.5498881e-07 -1.0772228e-07 -0.0065724291 0 2617400 -0.0065724296 -0.0065724296 -1.0471369e-07 4.5824403e-08 -2.5252883e-07 -1.0743665e-07 -0.0065724296 0 2617500 -0.0065724302 -0.0065724302 -1.040121e-07 4.5229885e-08 -2.5011481e-07 -1.0715138e-07 -0.0065724302 0 2617600 -0.0065724308 -0.0065724308 -1.0332154e-07 4.4647462e-08 -2.4774563e-07 -1.0686645e-07 -0.0065724308 0 2617700 -0.0065724313 -0.0065724313 -1.0264174e-07 4.4076842e-08 -2.4542019e-07 -1.0658186e-07 -0.0065724313 0 2617800 -0.0065724319 -0.0065724319 -1.0197243e-07 4.3517743e-08 -2.4313745e-07 -1.0629759e-07 -0.0065724319 0 2617900 -0.0065724324 -0.0065724324 -1.0131338e-07 4.2969857e-08 -2.4089637e-07 -1.0601362e-07 -0.0065724324 0 2618000 -0.006572433 -0.006572433 -1.0066432e-07 4.2432956e-08 -2.3869594e-07 -1.0572998e-07 -0.006572433 0 2618100 -0.0065724335 -0.0065724335 -1.0002503e-07 4.190674e-08 -2.3653518e-07 -1.0544665e-07 -0.0065724335 0 2618200 -0.006572434 -0.006572434 -9.9395272e-08 4.1390969e-08 -2.3441317e-07 -1.0516361e-07 -0.006572434 0 2618300 -0.0065724346 -0.0065724346 -9.8774833e-08 4.0885373e-08 -2.3232896e-07 -1.0488091e-07 -0.0065724346 0 2618400 -0.0065724351 -0.0065724351 -9.816349e-08 4.0389712e-08 -2.3028166e-07 -1.0459852e-07 -0.0065724351 0 2618500 -0.0065724357 -0.0065724357 -9.7561033e-08 3.9903751e-08 -2.282704e-07 -1.0431645e-07 -0.0065724357 0 2618558 -0.006572436 -0.006572436 -9.7215606e-08 3.9626237e-08 -2.2712005e-07 -1.0415301e-07 -0.006572436 0 Loop time of 44.001 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657235327768 -0.00657243595484 -0.00657243596014 Force two-norm initial, final = 1.99929e-05 2.30381e-06 Force max component initial, final = 1.26675e-05 4.56756e-07 Final line search alpha, max atom move = 1 4.56756e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.709 | 39.709 | 39.709 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84797 | 0.84797 | 0.84797 | 0.0 | 1.93 Output | 0.060473 | 0.060473 | 0.060473 | 0.0 | 0.14 Modify | 0.051453 | 0.051453 | 0.051453 | 0.0 | 0.12 Other | | 3.332 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2618558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2618558 -0.00657205 -0.00657205 0.00055159891 0.0044772562 -0.0043655223 0.0015430628 -0.00657205 0 2618600 -0.0065720526 -0.0065720526 1.1355385e-06 0.00035429332 -0.00038628712 3.5400415e-05 -0.0065720526 0 2618700 -0.0065720531 -0.0065720531 -5.4641452e-08 9.3859076e-07 -9.2877503e-07 -1.7374009e-07 -0.0065720531 0 2618800 -0.0065720536 -0.0065720536 -5.4855348e-08 -7.1308272e-08 6.6102049e-08 -1.5935982e-07 -0.0065720536 0 2618900 -0.0065720541 -0.0065720541 -5.5038278e-08 -6.9403958e-08 6.0970008e-08 -1.5668088e-07 -0.0065720541 0 2619000 -0.0065720545 -0.0065720545 -5.521836e-08 -6.4863352e-08 5.3390515e-08 -1.5418224e-07 -0.0065720545 0 2619100 -0.006572055 -0.006572055 -5.5395173e-08 -6.0469476e-08 4.6059248e-08 -1.5177529e-07 -0.006572055 0 2619200 -0.0065720555 -0.0065720555 -5.5568278e-08 -5.6224766e-08 3.8975446e-08 -1.4945551e-07 -0.0065720555 0 2619300 -0.0065720559 -0.0065720559 -5.5737307e-08 -5.2124224e-08 3.2131215e-08 -1.4721891e-07 -0.0065720559 0 2619400 -0.0065720564 -0.0065720564 -5.5901935e-08 -4.8163017e-08 2.5518897e-08 -1.4506168e-07 -0.0065720564 0 2619500 -0.0065720569 -0.0065720569 -5.606186e-08 -4.4336459e-08 1.9131075e-08 -1.429802e-07 -0.0065720569 0 2619600 -0.0065720573 -0.0065720573 -5.6216847e-08 -4.0640052e-08 1.2960586e-08 -1.4097107e-07 -0.0065720573 0 2619700 -0.0065720578 -0.0065720578 -5.636667e-08 -3.7069447e-08 7.0004807e-09 -1.3903104e-07 -0.0065720578 0 2619800 -0.0065720582 -0.0065720582 -5.6511167e-08 -3.3620458e-08 1.2440203e-09 -1.3715706e-07 -0.0065720582 0 2619900 -0.0065720586 -0.0065720586 -5.6650161e-08 -3.0289001e-08 -4.3152945e-09 -1.3534619e-07 -0.0065720586 0 2620000 -0.0065720591 -0.0065720591 -5.6783555e-08 -2.7071189e-08 -9.6837749e-09 -1.335957e-07 -0.0065720591 0 2620100 -0.0065720595 -0.0065720595 -5.6911224e-08 -2.3963236e-08 -1.4867503e-08 -1.3190293e-07 -0.0065720595 0 2620200 -0.00657206 -0.00657206 -5.7033124e-08 -2.0961503e-08 -1.9872443e-08 -1.3026543e-07 -0.00657206 0 2620300 -0.0065720604 -0.0065720604 -5.7149165e-08 -1.8062452e-08 -2.4704253e-08 -1.2868079e-07 -0.0065720604 0 2620400 -0.0065720608 -0.0065720608 -5.7259342e-08 -1.5262715e-08 -2.9368513e-08 -1.271468e-07 -0.0065720608 0 2620500 -0.0065720612 -0.0065720612 -5.7363625e-08 -1.2558981e-08 -3.3870578e-08 -1.2566132e-07 -0.0065720612 0 2620600 -0.0065720617 -0.0065720617 -5.7462006e-08 -9.9480897e-09 -3.8215625e-08 -1.242223e-07 -0.0065720617 0 2620700 -0.0065720621 -0.0065720621 -5.7554504e-08 -7.4269852e-09 -4.2408695e-08 -1.2282783e-07 -0.0065720621 0 2620800 -0.0065720625 -0.0065720625 -5.7641134e-08 -4.9926934e-09 -4.6454647e-08 -1.2147606e-07 -0.0065720625 0 2620900 -0.0065720629 -0.0065720629 -5.7721944e-08 -2.6423717e-09 -5.0358201e-08 -1.2016526e-07 -0.0065720629 0 2621000 -0.0065720634 -0.0065720634 -5.7796968e-08 -3.7325195e-10 -5.4123908e-08 -1.1889374e-07 -0.0065720634 0 2621100 -0.0065720638 -0.0065720638 -5.7866264e-08 1.8173314e-09 -5.7756188e-08 -1.1765994e-07 -0.0065720638 0 2621200 -0.0065720642 -0.0065720642 -5.7929902e-08 3.9319511e-09 -6.1259315e-08 -1.1646234e-07 -0.0065720642 0 2621300 -0.0065720646 -0.0065720646 -5.7987944e-08 5.9731013e-09 -6.463743e-08 -1.152995e-07 -0.0065720646 0 2621400 -0.006572065 -0.006572065 -5.804047e-08 7.9431873e-09 -6.7894529e-08 -1.1417007e-07 -0.006572065 0 2621500 -0.0065720654 -0.0065720654 -5.8087559e-08 9.8445372e-09 -7.1034502e-08 -1.1307271e-07 -0.0065720654 0 2621600 -0.0065720658 -0.0065720658 -5.8129304e-08 1.1679395e-08 -7.4061097e-08 -1.1200621e-07 -0.0065720658 0 2621700 -0.0065720662 -0.0065720662 -5.8165794e-08 1.3449933e-08 -7.6977951e-08 -1.1096936e-07 -0.0065720662 0 2621800 -0.0065720666 -0.0065720666 -5.8197113e-08 1.5158261e-08 -7.9788581e-08 -1.0996102e-07 -0.0065720666 0 2621900 -0.006572067 -0.006572067 -5.8223385e-08 1.6806384e-08 -8.2496407e-08 -1.0898013e-07 -0.006572067 0 2622000 -0.0065720674 -0.0065720674 -5.8244683e-08 1.8396298e-08 -8.510472e-08 -1.0802563e-07 -0.0065720674 0 2622100 -0.0065720678 -0.0065720678 -5.8261133e-08 1.9929863e-08 -8.7616712e-08 -1.0709655e-07 -0.0065720678 0 2622200 -0.0065720682 -0.0065720682 -5.8272831e-08 2.140893e-08 -9.0035476e-08 -1.0619195e-07 -0.0065720682 0 2622300 -0.0065720686 -0.0065720686 -5.8279877e-08 2.2835287e-08 -9.2364008e-08 -1.0531091e-07 -0.0065720686 0 2622400 -0.006572069 -0.006572069 -5.8282385e-08 2.4210626e-08 -9.4605203e-08 -1.0445258e-07 -0.006572069 0 2622500 -0.0065720694 -0.0065720694 -5.8280453e-08 2.5536618e-08 -9.6761862e-08 -1.0361612e-07 -0.0065720694 0 2622600 -0.0065720698 -0.0065720698 -5.82742e-08 2.6814853e-08 -9.8836707e-08 -1.0280075e-07 -0.0065720698 0 2622700 -0.0065720702 -0.0065720702 -5.8263744e-08 2.804688e-08 -1.0083238e-07 -1.0200573e-07 -0.0065720702 0 2622800 -0.0065720706 -0.0065720706 -5.8249166e-08 2.9234223e-08 -1.027514e-07 -1.0123032e-07 -0.0065720706 0 2622900 -0.006572071 -0.006572071 -5.8230591e-08 3.0378308e-08 -1.0459626e-07 -1.0047383e-07 -0.006572071 0 2623000 -0.0065720713 -0.0065720713 -5.8208126e-08 3.148054e-08 -1.0636933e-07 -9.9735592e-08 -0.0065720713 0 2623100 -0.0065720717 -0.0065720717 -5.8181873e-08 3.2542286e-08 -1.0807293e-07 -9.9014978e-08 -0.0065720717 0 2623200 -0.0065720721 -0.0065720721 -5.8151937e-08 3.3564837e-08 -1.0970928e-07 -9.8311369e-08 -0.0065720721 0 2623300 -0.0065720725 -0.0065720725 -5.8118431e-08 3.4549478e-08 -1.1128056e-07 -9.7624207e-08 -0.0065720725 0 2623400 -0.0065720729 -0.0065720729 -5.8081447e-08 3.5497429e-08 -1.1278888e-07 -9.6952893e-08 -0.0065720729 0 2623500 -0.0065720732 -0.0065720732 -5.8041086e-08 3.6409901e-08 -1.1423624e-07 -9.629692e-08 -0.0065720732 0 2623600 -0.0065720736 -0.0065720736 -5.7997469e-08 3.7287996e-08 -1.1562463e-07 -9.5655771e-08 -0.0065720736 0 2623700 -0.006572074 -0.006572074 -5.7950666e-08 3.8132869e-08 -1.1695595e-07 -9.5028917e-08 -0.006572074 0 2623800 -0.0065720744 -0.0065720744 -5.7900796e-08 3.8945571e-08 -1.1823203e-07 -9.4415925e-08 -0.0065720744 0 2623900 -0.0065720747 -0.0065720747 -5.7847949e-08 3.9727142e-08 -1.1945467e-07 -9.3816319e-08 -0.0065720747 0 2624000 -0.0065720751 -0.0065720751 -5.7792218e-08 4.0478603e-08 -1.206256e-07 -9.322966e-08 -0.0065720751 0 2624100 -0.0065720755 -0.0065720755 -5.7733692e-08 4.1200916e-08 -1.2174646e-07 -9.2655532e-08 -0.0065720755 0 2624200 -0.0065720758 -0.0065720758 -5.7672475e-08 4.1895023e-08 -1.2281891e-07 -9.2093542e-08 -0.0065720758 0 2624300 -0.0065720762 -0.0065720762 -5.7608643e-08 4.2561843e-08 -1.2384449e-07 -9.1543281e-08 -0.0065720762 0 2624400 -0.0065720766 -0.0065720766 -5.7542287e-08 4.320225e-08 -1.2482474e-07 -9.1004371e-08 -0.0065720766 0 2624500 -0.0065720769 -0.0065720769 -5.7473495e-08 4.3817102e-08 -1.2576111e-07 -9.0476473e-08 -0.0065720769 0 2624600 -0.0065720773 -0.0065720773 -5.7402348e-08 4.4407234e-08 -1.2665504e-07 -8.9959236e-08 -0.0065720773 0 2624700 -0.0065720777 -0.0065720777 -5.7328939e-08 4.4973419e-08 -1.2750791e-07 -8.9452327e-08 -0.0065720777 0 2624800 -0.006572078 -0.006572078 -5.7253329e-08 4.5516461e-08 -1.2832104e-07 -8.8955411e-08 -0.006572078 0 2624900 -0.0065720784 -0.0065720784 -5.7175618e-08 4.6037081e-08 -1.2909573e-07 -8.84682e-08 -0.0065720784 0 2625000 -0.0065720787 -0.0065720787 -5.7095867e-08 4.653602e-08 -1.2983324e-07 -8.799038e-08 -0.0065720787 0 2625100 -0.0065720791 -0.0065720791 -5.7014153e-08 4.7013984e-08 -1.3053476e-07 -8.7521679e-08 -0.0065720791 0 2625200 -0.0065720795 -0.0065720795 -5.693055e-08 4.7471645e-08 -1.3120149e-07 -8.7061809e-08 -0.0065720795 0 2625300 -0.0065720798 -0.0065720798 -5.6845136e-08 4.7909649e-08 -1.3183454e-07 -8.661052e-08 -0.0065720798 0 2625400 -0.0065720802 -0.0065720802 -5.6757975e-08 4.8328648e-08 -1.3243504e-07 -8.6167539e-08 -0.0065720802 0 2625500 -0.0065720805 -0.0065720805 -5.6669129e-08 4.8729258e-08 -1.3300402e-07 -8.5732622e-08 -0.0065720805 0 2625600 -0.0065720809 -0.0065720809 -5.6578673e-08 4.9112064e-08 -1.3354253e-07 -8.5305551e-08 -0.0065720809 0 2625700 -0.0065720812 -0.0065720812 -5.6486669e-08 4.9477645e-08 -1.3405159e-07 -8.4886068e-08 -0.0065720812 0 2625800 -0.0065720816 -0.0065720816 -5.6393177e-08 4.9826561e-08 -1.3453212e-07 -8.4473968e-08 -0.0065720816 0 2625900 -0.0065720819 -0.0065720819 -5.629826e-08 5.0159361e-08 -1.349851e-07 -8.4069043e-08 -0.0065720819 0 2626000 -0.0065720823 -0.0065720823 -5.6201979e-08 5.0476561e-08 -1.3541142e-07 -8.3671079e-08 -0.0065720823 0 2626100 -0.0065720826 -0.0065720826 -5.6104377e-08 5.0778671e-08 -1.3581194e-07 -8.3279861e-08 -0.0065720826 0 2626200 -0.006572083 -0.006572083 -5.6005536e-08 5.1066166e-08 -1.3618754e-07 -8.2895231e-08 -0.006572083 0 2626300 -0.0065720833 -0.0065720833 -5.5905498e-08 5.1339538e-08 -1.3653904e-07 -8.2516988e-08 -0.0065720833 0 2626400 -0.0065720837 -0.0065720837 -5.5804307e-08 5.1599247e-08 -1.3686723e-07 -8.2144942e-08 -0.0065720837 0 2626500 -0.006572084 -0.006572084 -5.5702027e-08 5.1845733e-08 -1.3717288e-07 -8.1778936e-08 -0.006572084 0 2626600 -0.0065720844 -0.0065720844 -5.5598702e-08 5.2079417e-08 -1.3745673e-07 -8.141879e-08 -0.0065720844 0 2626700 -0.0065720847 -0.0065720847 -5.5494379e-08 5.2300734e-08 -1.3771952e-07 -8.1064348e-08 -0.0065720847 0 2626800 -0.006572085 -0.006572085 -5.5389117e-08 5.2510079e-08 -1.3796196e-07 -8.0715467e-08 -0.006572085 0 2626900 -0.0065720854 -0.0065720854 -5.528295e-08 5.2707846e-08 -1.3818471e-07 -8.0371983e-08 -0.0065720854 0 2627000 -0.0065720857 -0.0065720857 -5.517592e-08 5.2894411e-08 -1.3838843e-07 -8.0033739e-08 -0.0065720857 0 2627100 -0.006572086 -0.006572086 -5.5068082e-08 5.3070142e-08 -1.3857376e-07 -7.9700624e-08 -0.006572086 0 2627200 -0.0065720864 -0.0065720864 -5.4959465e-08 5.32354e-08 -1.3874132e-07 -7.9372473e-08 -0.0065720864 0 2627300 -0.0065720867 -0.0065720867 -5.4850122e-08 5.3390513e-08 -1.388917e-07 -7.9049175e-08 -0.0065720867 0 2627400 -0.0065720871 -0.0065720871 -5.4740082e-08 5.353583e-08 -1.3902549e-07 -7.8730589e-08 -0.0065720871 0 2627500 -0.0065720874 -0.0065720874 -5.4629395e-08 5.3671668e-08 -1.3914325e-07 -7.8416604e-08 -0.0065720874 0 2627600 -0.0065720877 -0.0065720877 -5.4518085e-08 5.3798334e-08 -1.392455e-07 -7.8107085e-08 -0.0065720877 0 2627700 -0.0065720881 -0.0065720881 -5.4406196e-08 5.391614e-08 -1.393328e-07 -7.780193e-08 -0.0065720881 0 2627800 -0.0065720884 -0.0065720884 -5.4293761e-08 5.4025373e-08 -1.3940563e-07 -7.7501024e-08 -0.0065720884 0 2627900 -0.0065720887 -0.0065720887 -5.418081e-08 5.4126319e-08 -1.394645e-07 -7.7204254e-08 -0.0065720887 0 2628000 -0.006572089 -0.006572089 -5.4067381e-08 5.4219252e-08 -1.3950987e-07 -7.6911523e-08 -0.006572089 0 2628100 -0.0065720894 -0.0065720894 -5.3953495e-08 5.4304444e-08 -1.3954221e-07 -7.6622715e-08 -0.0065720894 0 2628200 -0.0065720897 -0.0065720897 -5.3839208e-08 5.4382133e-08 -1.39562e-07 -7.6337761e-08 -0.0065720897 0 2628300 -0.00657209 -0.00657209 -5.3724522e-08 5.4452587e-08 -1.3956962e-07 -7.6056533e-08 -0.00657209 0 2628400 -0.0065720903 -0.0065720903 -5.3609478e-08 5.4516045e-08 -1.3956553e-07 -7.5778951e-08 -0.0065720903 0 2628500 -0.0065720907 -0.0065720907 -5.3494101e-08 5.4572737e-08 -1.3955011e-07 -7.5504933e-08 -0.0065720907 0 2628558 -0.0065720909 -0.0065720909 -5.3427038e-08 5.4602613e-08 -1.3953613e-07 -7.5347595e-08 -0.0065720909 0 Loop time of 43.971 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657204995747 -0.00657209085528 -0.00657209085851 Force two-norm initial, final = 1.71375e-05 1.79829e-06 Force max component initial, final = 1.18129e-05 3.36568e-07 Final line search alpha, max atom move = 1 3.36568e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9132 | 0.9132 | 0.9132 | 0.0 | 2.08 Output | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.05 Modify | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.21 Other | | 3.498 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2628558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2628558 -0.0065702294 -0.0065702294 0.0024721388 0.0037467092 -0.0038724763 0.0075421835 -0.0065702294 0 2628600 -0.0065702343 -0.0065702343 5.7168366e-06 0.00021536802 -0.00040207809 0.00020386059 -0.0065702343 0 2628700 -0.0065702364 -0.0065702364 7.9144861e-09 -9.152222e-07 1.9808089e-06 -1.0418432e-06 -0.0065702364 0 2628800 -0.0065702383 -0.0065702383 1.3134952e-08 -1.6538242e-06 2.7547912e-06 -1.0615621e-06 -0.0065702383 0 2628900 -0.0065702401 -0.0065702401 1.7774047e-08 -1.6051799e-06 2.6765749e-06 -1.0180729e-06 -0.0065702401 0 2629000 -0.0065702418 -0.0065702418 2.1925969e-08 -1.5560549e-06 2.5986724e-06 -9.7683955e-07 -0.0065702418 0 2629100 -0.0065702434 -0.0065702434 2.5628635e-08 -1.5086202e-06 2.5231879e-06 -9.3768186e-07 -0.0065702434 0 2629200 -0.006570245 -0.006570245 2.8916934e-08 -1.4628153e-06 2.4500476e-06 -9.0048149e-07 -0.006570245 0 2629300 -0.0065702465 -0.0065702465 3.1823277e-08 -1.418577e-06 2.3791744e-06 -8.6512761e-07 -0.0065702465 0 2629400 -0.0065702479 -0.0065702479 3.437772e-08 -1.3758445e-06 2.310494e-06 -8.3151627e-07 -0.0065702479 0 2629500 -0.0065702492 -0.0065702492 3.6608189e-08 -1.3345601e-06 2.2439345e-06 -7.995498e-07 -0.0065702492 0 2629600 -0.0065702505 -0.0065702505 3.8540592e-08 -1.2946683e-06 2.1794265e-06 -7.691365e-07 -0.0065702505 0 2629700 -0.0065702517 -0.0065702517 4.019896e-08 -1.2561159e-06 2.116903e-06 -7.4019021e-07 -0.0065702517 0 2629800 -0.0065702528 -0.0065702528 4.1605615e-08 -1.2188525e-06 2.0562993e-06 -7.1262999e-07 -0.0065702528 0 2629900 -0.006570254 -0.006570254 4.2781224e-08 -1.1828293e-06 1.9975527e-06 -6.8637978e-07 -0.006570254 0 2630000 -0.006570255 -0.006570255 4.3744988e-08 -1.1479999e-06 1.9406029e-06 -6.6136805e-07 -0.006570255 0 2630100 -0.006570256 -0.006570256 4.4514678e-08 -1.1143198e-06 1.8853915e-06 -6.3752759e-07 -0.006570256 0 2630200 -0.006570257 -0.006570257 4.5106798e-08 -1.0817465e-06 1.831862e-06 -6.1479513e-07 -0.006570257 0 2630300 -0.0065702579 -0.0065702579 4.5536617e-08 -1.0502389e-06 1.77996e-06 -5.9311122e-07 -0.0065702579 0 2630400 -0.0065702588 -0.0065702588 4.5818308e-08 -1.019758e-06 1.7296328e-06 -5.7241986e-07 -0.0065702588 0 2630500 -0.0065702596 -0.0065702596 4.596496e-08 -9.9026626e-07 1.6808295e-06 -5.5266838e-07 -0.0065702596 0 2630600 -0.0065702605 -0.0065702605 4.5988719e-08 -9.6172766e-07 1.633501e-06 -5.3380719e-07 -0.0065702605 0 2630700 -0.0065702612 -0.0065702612 4.5900821e-08 -9.341077e-07 1.5875998e-06 -5.157896e-07 -0.0065702612 0 2630800 -0.006570262 -0.006570262 4.5711665e-08 -9.0737327e-07 1.5430799e-06 -4.985716e-07 -0.006570262 0 2630900 -0.0065702627 -0.0065702627 4.5430853e-08 -8.814926e-07 1.4998969e-06 -4.8211178e-07 -0.0065702627 0 2631000 -0.0065702634 -0.0065702634 4.5067299e-08 -8.5643519e-07 1.4580081e-06 -4.6637104e-07 -0.0065702634 0 2631100 -0.0065702641 -0.0065702641 4.4629207e-08 -8.3217175e-07 1.417372e-06 -4.513126e-07 -0.0065702641 0 2631200 -0.0065702647 -0.0065702647 4.412417e-08 -8.0867418e-07 1.3779484e-06 -4.3690173e-07 -0.0065702647 0 2631300 -0.0065702653 -0.0065702653 4.3559195e-08 -7.8591548e-07 1.3396988e-06 -4.231057e-07 -0.0065702653 0 2631400 -0.0065702659 -0.0065702659 4.2940745e-08 -7.6386971e-07 1.3025856e-06 -4.0989363e-07 -0.0065702659 0 2631500 -0.0065702665 -0.0065702665 4.2274793e-08 -7.4251196e-07 1.2665727e-06 -3.9723635e-07 -0.0065702665 0 2631600 -0.0065702671 -0.0065702671 4.1566842e-08 -7.2181827e-07 1.2316251e-06 -3.8510635e-07 -0.0065702671 0 2631700 -0.0065702676 -0.0065702676 4.082195e-08 -7.017656e-07 1.1977091e-06 -3.7347767e-07 -0.0065702676 0 2631800 -0.0065702681 -0.0065702681 4.0044786e-08 -6.8233185e-07 1.1647919e-06 -3.6232574e-07 -0.0065702681 0 2631900 -0.0065702686 -0.0065702686 3.9239652e-08 -6.6349571e-07 1.132842e-06 -3.5162738e-07 -0.0065702686 0 2632000 -0.0065702691 -0.0065702691 3.8410478e-08 -6.4523671e-07 1.1018288e-06 -3.413607e-07 -0.0065702691 0 2632100 -0.0065702696 -0.0065702696 3.7560896e-08 -6.2753517e-07 1.0717228e-06 -3.3150498e-07 -0.0065702696 0 2632200 -0.0065702701 -0.0065702701 3.6694238e-08 -6.1037211e-07 1.0424954e-06 -3.2204062e-07 -0.0065702701 0 2632300 -0.0065702705 -0.0065702705 3.5813549e-08 -5.9372934e-07 1.0141191e-06 -3.1294909e-07 -0.0065702705 0 2632400 -0.0065702709 -0.0065702709 3.4921617e-08 -5.7758927e-07 9.8656701e-07 -3.0421289e-07 -0.0065702709 0 2632500 -0.0065702714 -0.0065702714 3.402101e-08 -5.6193501e-07 9.5981345e-07 -2.9581541e-07 -0.0065702714 0 2632600 -0.0065702718 -0.0065702718 3.311405e-08 -5.467503e-07 9.338334e-07 -2.8774095e-07 -0.0065702718 0 2632700 -0.0065702722 -0.0065702722 3.2202885e-08 -5.3201946e-07 9.0860273e-07 -2.7997462e-07 -0.0065702722 0 2632800 -0.0065702726 -0.0065702726 3.128945e-08 -5.177274e-07 8.8409809e-07 -2.7250234e-07 -0.0065702726 0 2632900 -0.0065702729 -0.0065702729 3.0375505e-08 -5.038596e-07 8.6029687e-07 -2.6531076e-07 -0.0065702729 0 2633000 -0.0065702733 -0.0065702733 2.9462677e-08 -4.9040202e-07 8.3717725e-07 -2.5838719e-07 -0.0065702733 0 2633100 -0.0065702737 -0.0065702737 2.8552402e-08 -4.773412e-07 8.1471807e-07 -2.5171967e-07 -0.0065702737 0 2633200 -0.006570274 -0.006570274 2.7646008e-08 -4.6466409e-07 7.928989e-07 -2.4529678e-07 -0.006570274 0 2633300 -0.0065702744 -0.0065702744 2.6744678e-08 -4.523582e-07 7.7169996e-07 -2.3910773e-07 -0.0065702744 0 2633400 -0.0065702747 -0.0065702747 2.5849498e-08 -4.4041138e-07 7.5110213e-07 -2.3314225e-07 -0.0065702747 0 2633500 -0.006570275 -0.006570275 2.4961413e-08 -4.2881201e-07 7.3108689e-07 -2.2739064e-07 -0.006570275 0 2633600 -0.0065702753 -0.0065702753 2.4081289e-08 -4.1754885e-07 7.1163633e-07 -2.2184361e-07 -0.0065702753 0 2633700 -0.0065702756 -0.0065702756 2.3209901e-08 -4.0661104e-07 6.9273314e-07 -2.164924e-07 -0.0065702756 0 2633800 -0.006570276 -0.006570276 2.2347917e-08 -3.9598813e-07 6.7436055e-07 -2.1132866e-07 -0.006570276 0 2633900 -0.0065702763 -0.0065702763 2.1495944e-08 -3.8567004e-07 6.5650234e-07 -2.0634446e-07 -0.0065702763 0 2634000 -0.0065702766 -0.0065702766 2.0654516e-08 -3.7564702e-07 6.3914282e-07 -2.0153225e-07 -0.0065702766 0 2634100 -0.0065702768 -0.0065702768 1.9824088e-08 -3.6590966e-07 6.2226677e-07 -1.9688485e-07 -0.0065702768 0 2634200 -0.0065702771 -0.0065702771 1.900507e-08 -3.5644892e-07 6.0585955e-07 -1.9239542e-07 -0.0065702771 0 2634300 -0.0065702774 -0.0065702774 1.8197795e-08 -3.4725603e-07 5.8990689e-07 -1.8805747e-07 -0.0065702774 0 2634400 -0.0065702777 -0.0065702777 1.7402557e-08 -3.3832255e-07 5.7439503e-07 -1.8386481e-07 -0.0065702777 0 2634500 -0.006570278 -0.006570278 1.6619598e-08 -3.2964032e-07 5.5931065e-07 -1.7981154e-07 -0.006570278 0 2634600 -0.0065702782 -0.0065702782 1.5849121e-08 -3.2120145e-07 5.4464086e-07 -1.7589204e-07 -0.0065702782 0 2634700 -0.0065702785 -0.0065702785 1.5091286e-08 -3.1299834e-07 5.3037316e-07 -1.7210096e-07 -0.0065702785 0 2634800 -0.0065702787 -0.0065702787 1.434621e-08 -3.0502365e-07 5.1649548e-07 -1.684332e-07 -0.0065702787 0 2634900 -0.006570279 -0.006570279 1.3613984e-08 -2.9727027e-07 5.029961e-07 -1.6488388e-07 -0.006570279 0 2635000 -0.0065702792 -0.0065702792 1.289467e-08 -2.8973135e-07 4.8986372e-07 -1.6144837e-07 -0.0065702792 0 2635100 -0.0065702795 -0.0065702795 1.2188289e-08 -2.8240025e-07 4.7708736e-07 -1.5812224e-07 -0.0065702795 0 2635200 -0.0065702797 -0.0065702797 1.149485e-08 -2.752706e-07 4.646564e-07 -1.5490125e-07 -0.0065702797 0 2635300 -0.00657028 -0.00657028 1.0814337e-08 -2.6833618e-07 4.5256057e-07 -1.5178138e-07 -0.00657028 0 2635400 -0.0065702802 -0.0065702802 1.0146712e-08 -2.6159103e-07 4.4078991e-07 -1.4875874e-07 -0.0065702802 0 2635500 -0.0065702804 -0.0065702804 9.4919135e-09 -2.5502937e-07 4.2933479e-07 -1.4582968e-07 -0.0065702804 0 2635600 -0.0065702807 -0.0065702807 8.8498672e-09 -2.4864561e-07 4.1818586e-07 -1.4299065e-07 -0.0065702807 0 2635700 -0.0065702809 -0.0065702809 8.2204793e-09 -2.4243434e-07 4.073341e-07 -1.4023832e-07 -0.0065702809 0 2635800 -0.0065702811 -0.0065702811 7.6036518e-09 -2.3639035e-07 3.9677074e-07 -1.3756944e-07 -0.0065702811 0 2635900 -0.0065702813 -0.0065702813 6.9992594e-09 -2.305086e-07 3.8648731e-07 -1.3498094e-07 -0.0065702813 0 2636000 -0.0065702816 -0.0065702816 6.407193e-09 -2.2478417e-07 3.7647561e-07 -1.3246986e-07 -0.0065702816 0 2636100 -0.0065702818 -0.0065702818 5.8272935e-09 -2.1921237e-07 3.6672767e-07 -1.3003341e-07 -0.0065702818 0 2636200 -0.006570282 -0.006570282 5.259435e-09 -2.1378863e-07 3.572358e-07 -1.2766887e-07 -0.006570282 0 2636300 -0.0065702822 -0.0065702822 4.7034529e-09 -2.0850851e-07 3.4799251e-07 -1.2537364e-07 -0.0065702822 0 2636400 -0.0065702824 -0.0065702824 4.1591856e-09 -2.0336776e-07 3.3899059e-07 -1.2314527e-07 -0.0065702824 0 2636500 -0.0065702826 -0.0065702826 3.6264751e-09 -1.9836223e-07 3.3022304e-07 -1.2098139e-07 -0.0065702826 0 2636600 -0.0065702828 -0.0065702828 3.1051451e-09 -1.9348791e-07 3.2168306e-07 -1.1887971e-07 -0.0065702828 0 2636700 -0.006570283 -0.006570283 2.5950266e-09 -1.8874096e-07 3.1336407e-07 -1.1683804e-07 -0.006570283 0 2636800 -0.0065702832 -0.0065702832 2.0959369e-09 -1.841176e-07 3.0525972e-07 -1.1485431e-07 -0.0065702832 0 2636900 -0.0065702834 -0.0065702834 1.6077086e-09 -1.796142e-07 2.9736382e-07 -1.1292649e-07 -0.0065702834 0 2637000 -0.0065702836 -0.0065702836 1.1301429e-09 -1.7522727e-07 2.8967039e-07 -1.1105269e-07 -0.0065702836 0 2637100 -0.0065702838 -0.0065702838 6.6307291e-10 -1.7095339e-07 2.8217363e-07 -1.0923102e-07 -0.0065702838 0 2637200 -0.006570284 -0.006570284 2.0629182e-10 -1.6678929e-07 2.7486792e-07 -1.0745975e-07 -0.006570284 0 2637300 -0.0065702842 -0.0065702842 -2.4036361e-10 -1.6273177e-07 2.6774782e-07 -1.0573714e-07 -0.0065702842 0 2637400 -0.0065702844 -0.0065702844 -6.7709705e-10 -1.5877776e-07 2.6080804e-07 -1.0406158e-07 -0.0065702844 0 2637500 -0.0065702846 -0.0065702846 -1.1040937e-09 -1.5492426e-07 2.5404348e-07 -1.024315e-07 -0.0065702846 0 2637600 -0.0065702848 -0.0065702848 -1.521523e-09 -1.5116837e-07 2.4744916e-07 -1.0084535e-07 -0.0065702848 0 2637700 -0.006570285 -0.006570285 -1.9295759e-09 -1.4750731e-07 2.410203e-07 -9.9301723e-08 -0.006570285 0 2637800 -0.0065702852 -0.0065702852 -2.3284414e-09 -1.4393834e-07 2.3475222e-07 -9.7799207e-08 -0.0065702852 0 2637900 -0.0065702854 -0.0065702854 -2.71831e-09 -1.4045886e-07 2.2864039e-07 -9.6336462e-08 -0.0065702854 0 2638000 -0.0065702856 -0.0065702856 -3.0993457e-09 -1.3706629e-07 2.2268045e-07 -9.4912194e-08 -0.0065702856 0 2638100 -0.0065702857 -0.0065702857 -3.471746e-09 -1.337582e-07 2.1686813e-07 -9.3525167e-08 -0.0065702857 0 2638200 -0.0065702859 -0.0065702859 -3.8356728e-09 -1.3053217e-07 2.1119933e-07 -9.2174178e-08 -0.0065702859 0 2638300 -0.0065702861 -0.0065702861 -4.1913071e-09 -1.273859e-07 2.0567004e-07 -9.0858068e-08 -0.0065702861 0 2638400 -0.0065702863 -0.0065702863 -4.5388282e-09 -1.2431713e-07 2.0027641e-07 -8.9575756e-08 -0.0065702863 0 2638500 -0.0065702865 -0.0065702865 -4.8784009e-09 -1.2132371e-07 1.9501465e-07 -8.8326149e-08 -0.0065702865 0 2638558 -0.0065702866 -0.0065702866 -5.0717811e-09 -1.196212e-07 1.9202183e-07 -8.7615967e-08 -0.0065702866 0 Loop time of 44.0048 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657022944478 -0.00657028656415 -0.00657028656593 Force two-norm initial, final = 2.4892e-05 1.33339e-06 Force max component initial, final = 1.99e-05 2.45002e-07 Final line search alpha, max atom move = 1 2.45002e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.807 | 39.807 | 39.807 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.15 | 1.15 | 1.15 | 0.0 | 2.61 Output | 0.023741 | 0.023741 | 0.023741 | 0.0 | 0.05 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.25 Other | | 2.915 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2638558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2638558 -0.0065669137 -0.0065669137 0.0044356676 0.0026609466 -0.0031610827 0.013807139 -0.0065669137 0 2638600 -0.0065669255 -0.0065669255 1.0470486e-05 4.689756e-05 -0.00039413897 0.00037865287 -0.0065669255 0 2638700 -0.0065669325 -0.0065669325 -6.6124882e-08 -3.1610167e-06 6.5252234e-06 -3.5625814e-06 -0.0065669325 0 2638800 -0.0065669391 -0.0065669391 -4.2605865e-08 -3.5378595e-06 6.9619622e-06 -3.5519203e-06 -0.0065669391 0 2638900 -0.0065669453 -0.0065669453 -2.1133195e-08 -3.4259735e-06 6.7604267e-06 -3.3978528e-06 -0.0065669453 0 2639000 -0.0065669512 -0.0065669512 -1.6152906e-09 -3.3169791e-06 6.5641362e-06 -3.252003e-06 -0.0065669512 0 2639100 -0.0065669568 -0.0065669568 1.6098497e-08 -3.2121824e-06 6.3743566e-06 -3.1138786e-06 -0.0065669568 0 2639200 -0.0065669621 -0.0065669621 3.2147303e-08 -3.1113979e-06 6.1908559e-06 -2.983016e-06 -0.0065669621 0 2639300 -0.0065669671 -0.0065669671 4.666001e-08 -3.0144458e-06 6.0134074e-06 -2.8589816e-06 -0.0065669671 0 2639400 -0.0065669718 -0.0065669718 5.9756003e-08 -2.9211554e-06 5.8417933e-06 -2.7413699e-06 -0.0065669718 0 2639500 -0.0065669763 -0.0065669763 7.1545858e-08 -2.831365e-06 5.6758043e-06 -2.6298017e-06 -0.0065669763 0 2639600 -0.0065669806 -0.0065669806 8.2132009e-08 -2.7449211e-06 5.5152391e-06 -2.523922e-06 -0.0065669806 0 2639700 -0.0065669847 -0.0065669847 9.1609286e-08 -2.661678e-06 5.3599042e-06 -2.4233983e-06 -0.0065669847 0 2639800 -0.0065669885 -0.0065669885 1.0006553e-07 -2.5814974e-06 5.2096136e-06 -2.3279196e-06 -0.0065669885 0 2639900 -0.0065669922 -0.0065669922 1.0758207e-07 -2.5042476e-06 5.0641883e-06 -2.2371945e-06 -0.0065669922 0 2640000 -0.0065669957 -0.0065669957 1.142342e-07 -2.4298037e-06 4.9234562e-06 -2.1509499e-06 -0.0065669957 0 2640100 -0.006566999 -0.006566999 1.2009163e-07 -2.358047e-06 4.7872519e-06 -2.06893e-06 -0.006566999 0 2640200 -0.0065670021 -0.0065670021 1.2521888e-07 -2.2888642e-06 4.6554159e-06 -1.990895e-06 -0.0065670021 0 2640300 -0.0065670051 -0.0065670051 1.2967565e-07 -2.2221481e-06 4.5277951e-06 -1.9166201e-06 -0.0065670051 0 2640400 -0.006567008 -0.006567008 1.3351721e-07 -2.157796e-06 4.4042419e-06 -1.8458943e-06 -0.006567008 0 2640500 -0.0065670107 -0.0065670107 1.3679468e-07 -2.0957107e-06 4.2846146e-06 -1.7785199e-06 -0.0065670107 0 2640600 -0.0065670133 -0.0065670133 1.3955535e-07 -2.0357991e-06 4.1687763e-06 -1.7143111e-06 -0.0065670133 0 2640700 -0.0065670158 -0.0065670158 1.4184295e-07 -1.977973e-06 4.0565956e-06 -1.6530938e-06 -0.0065670158 0 2640800 -0.0065670182 -0.0065670182 1.4369794e-07 -1.9221478e-06 3.9479459e-06 -1.5947043e-06 -0.0065670182 0 2640900 -0.0065670205 -0.0065670205 1.4515771e-07 -1.8682433e-06 3.8427053e-06 -1.5389889e-06 -0.0065670205 0 2641000 -0.0065670226 -0.0065670226 1.4625681e-07 -1.8161827e-06 3.7407563e-06 -1.4858032e-06 -0.0065670226 0 2641100 -0.0065670247 -0.0065670247 1.4702719e-07 -1.7658929e-06 3.6419859e-06 -1.4350115e-06 -0.0065670247 0 2641200 -0.0065670267 -0.0065670267 1.4749835e-07 -1.7173039e-06 3.5462852e-06 -1.3864863e-06 -0.0065670267 0 2641300 -0.0065670286 -0.0065670286 1.4769754e-07 -1.6703491e-06 3.4535493e-06 -1.3401075e-06 -0.0065670286 0 2641400 -0.0065670304 -0.0065670304 1.4764992e-07 -1.6249649e-06 3.363677e-06 -1.2957623e-06 -0.0065670304 0 2641500 -0.0065670321 -0.0065670321 1.473787e-07 -1.5810903e-06 3.2765711e-06 -1.2533447e-06 -0.0065670321 0 2641600 -0.0065670338 -0.0065670338 1.4690534e-07 -1.5386672e-06 3.1921377e-06 -1.2127544e-06 -0.0065670338 0 2641700 -0.0065670354 -0.0065670354 1.4624956e-07 -1.49764e-06 3.1102864e-06 -1.1738976e-06 -0.0065670354 0 2641800 -0.0065670369 -0.0065670369 1.4542961e-07 -1.4579556e-06 3.03093e-06 -1.1366856e-06 -0.0065670369 0 2641900 -0.0065670384 -0.0065670384 1.4446226e-07 -1.4195631e-06 2.9539847e-06 -1.1010348e-06 -0.0065670384 0 2642000 -0.0065670398 -0.0065670398 1.43363e-07 -1.3824138e-06 2.8793693e-06 -1.0668665e-06 -0.0065670398 0 2642100 -0.0065670412 -0.0065670412 1.4214605e-07 -1.3464612e-06 2.807006e-06 -1.0341066e-06 -0.0065670412 0 2642200 -0.0065670425 -0.0065670425 1.4082454e-07 -1.3116608e-06 2.7368194e-06 -1.0026851e-06 -0.0065670425 0 2642300 -0.0065670438 -0.0065670438 1.3941051e-07 -1.2779697e-06 2.6687371e-06 -9.7253584e-07 -0.0065670438 0 2642400 -0.006567045 -0.006567045 1.3791504e-07 -1.2453473e-06 2.6026891e-06 -9.4359665e-07 -0.006567045 0 2642500 -0.0065670462 -0.0065670462 1.3634832e-07 -1.2137542e-06 2.5386078e-06 -9.1580869e-07 -0.0065670462 0 2642600 -0.0065670473 -0.0065670473 1.3471968e-07 -1.1831529e-06 2.4764284e-06 -8.891164e-07 -0.0065670473 0 2642700 -0.0065670484 -0.0065670484 1.3303771e-07 -1.1535075e-06 2.4160879e-06 -8.6346731e-07 -0.0065670484 0 2642800 -0.0065670495 -0.0065670495 1.3131025e-07 -1.1247834e-06 2.357526e-06 -8.3881185e-07 -0.0065670495 0 2642900 -0.0065670505 -0.0065670505 1.2954449e-07 -1.0969476e-06 2.3006843e-06 -8.1510314e-07 -0.0065670505 0 2643000 -0.0065670515 -0.0065670515 1.2774704e-07 -1.0699684e-06 2.2455063e-06 -7.9229682e-07 -0.0065670515 0 2643100 -0.0065670524 -0.0065670524 1.2592389e-07 -1.0438151e-06 2.1919378e-06 -7.7035101e-07 -0.0065670524 0 2643200 -0.0065670533 -0.0065670533 1.2408055e-07 -1.0184587e-06 2.1399263e-06 -7.4922598e-07 -0.0065670533 0 2643300 -0.0065670542 -0.0065670542 1.2222203e-07 -9.93871e-07 2.0894213e-06 -7.288842e-07 -0.0065670542 0 2643400 -0.0065670551 -0.0065670551 1.2035287e-07 -9.7002512e-07 2.0403738e-06 -7.0929011e-07 -0.0065670551 0 2643500 -0.0065670559 -0.0065670559 1.1847724e-07 -9.4689516e-07 1.9927369e-06 -6.9040998e-07 -0.0065670559 0 2643600 -0.0065670567 -0.0065670567 1.1659892e-07 -9.2445624e-07 1.9464649e-06 -6.7221188e-07 -0.0065670567 0 2643700 -0.0065670575 -0.0065670575 1.147213e-07 -9.0268451e-07 1.901514e-06 -6.5466557e-07 -0.0065670575 0 2643800 -0.0065670583 -0.0065670583 1.1284748e-07 -8.8155698e-07 1.8578417e-06 -6.3774233e-07 -0.0065670583 0 2643900 -0.006567059 -0.006567059 1.1098027e-07 -8.6105158e-07 1.8154073e-06 -6.2141491e-07 -0.006567059 0 2644000 -0.0065670597 -0.0065670597 1.0912215e-07 -8.4114712e-07 1.7741711e-06 -6.056575e-07 -0.0065670597 0 2644100 -0.0065670604 -0.0065670604 1.072754e-07 -8.2182319e-07 1.734095e-06 -5.9044556e-07 -0.0065670604 0 2644200 -0.0065670611 -0.0065670611 1.0544206e-07 -8.0306014e-07 1.6951421e-06 -5.7575578e-07 -0.0065670611 0 2644300 -0.0065670618 -0.0065670618 1.0362391e-07 -7.8483913e-07 1.6572769e-06 -5.6156607e-07 -0.0065670618 0 2644400 -0.0065670624 -0.0065670624 1.0182259e-07 -7.6714196e-07 1.6204651e-06 -5.4785537e-07 -0.0065670624 0 2644500 -0.006567063 -0.006567063 1.000395e-07 -7.4995119e-07 1.5846734e-06 -5.3460369e-07 -0.006567063 0 2644600 -0.0065670636 -0.0065670636 9.8275903e-08 -7.3324997e-07 1.5498697e-06 -5.2179203e-07 -0.0065670636 0 2644700 -0.0065670642 -0.0065670642 9.6532914e-08 -7.1702211e-07 1.5160232e-06 -5.094023e-07 -0.0065670642 0 2644800 -0.0065670648 -0.0065670648 9.4811477e-08 -7.0125202e-07 1.4831038e-06 -4.9741731e-07 -0.0065670648 0 2644900 -0.0065670653 -0.0065670653 9.311244e-08 -6.8592467e-07 1.4510827e-06 -4.8582066e-07 -0.0065670653 0 2645000 -0.0065670659 -0.0065670659 9.1436502e-08 -6.710256e-07 1.4199319e-06 -4.7459677e-07 -0.0065670659 0 2645100 -0.0065670664 -0.0065670664 8.9784277e-08 -6.5654088e-07 1.3896245e-06 -4.6373075e-07 -0.0065670664 0 2645200 -0.0065670669 -0.0065670669 8.8156263e-08 -6.4245706e-07 1.3601343e-06 -4.5320845e-07 -0.0065670669 0 2645300 -0.0065670674 -0.0065670674 8.6552856e-08 -6.2876122e-07 1.3314362e-06 -4.4301639e-07 -0.0065670674 0 2645400 -0.0065670679 -0.0065670679 8.4974393e-08 -6.1544088e-07 1.3035058e-06 -4.331417e-07 -0.0065670679 0 2645500 -0.0065670684 -0.0065670684 8.3421131e-08 -6.0248401e-07 1.2763195e-06 -4.2357208e-07 -0.0065670684 0 2645600 -0.0065670689 -0.0065670689 8.1893243e-08 -5.8987901e-07 1.2498546e-06 -4.1429582e-07 -0.0065670689 0 2645700 -0.0065670693 -0.0065670693 8.0390846e-08 -5.7761474e-07 1.224089e-06 -4.0530175e-07 -0.0065670693 0 2645800 -0.0065670698 -0.0065670698 7.8913998e-08 -5.6568038e-07 1.1990016e-06 -3.9657918e-07 -0.0065670698 0 2645900 -0.0065670702 -0.0065670702 7.7462715e-08 -5.5406555e-07 1.1745716e-06 -3.8811792e-07 -0.0065670702 0 2646000 -0.0065670707 -0.0065670707 7.6036947e-08 -5.4276021e-07 1.1507793e-06 -3.7990823e-07 -0.0065670707 0 2646100 -0.0065670711 -0.0065670711 7.4636627e-08 -5.3175468e-07 1.1276053e-06 -3.7194078e-07 -0.0065670711 0 2646200 -0.0065670715 -0.0065670715 7.3261619e-08 -5.2103962e-07 1.1050312e-06 -3.6420669e-07 -0.0065670715 0 2646300 -0.0065670719 -0.0065670719 7.1911782e-08 -5.1060602e-07 1.0830388e-06 -3.5669741e-07 -0.0065670719 0 2646400 -0.0065670723 -0.0065670723 7.0586921e-08 -5.0044517e-07 1.0616108e-06 -3.4940484e-07 -0.0065670723 0 2646500 -0.0065670727 -0.0065670727 6.9286836e-08 -4.9054868e-07 1.0407303e-06 -3.4232113e-07 -0.0065670727 0 2646600 -0.0065670731 -0.0065670731 6.8011271e-08 -4.8090843e-07 1.0203811e-06 -3.3543887e-07 -0.0065670731 0 2646700 -0.0065670734 -0.0065670734 6.6759986e-08 -4.7151658e-07 1.0005474e-06 -3.2875089e-07 -0.0065670734 0 2646800 -0.0065670738 -0.0065670738 6.5532683e-08 -4.6236559e-07 9.8121398e-07 -3.2225034e-07 -0.0065670738 0 2646900 -0.0065670741 -0.0065670741 6.4329089e-08 -4.5344813e-07 9.6236606e-07 -3.1593067e-07 -0.0065670741 0 2647000 -0.0065670745 -0.0065670745 6.3148878e-08 -4.4475715e-07 9.4398938e-07 -3.0978559e-07 -0.0065670745 0 2647100 -0.0065670748 -0.0065670748 6.1991729e-08 -4.3628583e-07 9.2607011e-07 -3.0380909e-07 -0.0065670748 0 2647200 -0.0065670752 -0.0065670752 6.0857317e-08 -4.2802759e-07 9.0859492e-07 -2.9799538e-07 -0.0065670752 0 2647300 -0.0065670755 -0.0065670755 5.974529e-08 -4.1997606e-07 8.9155083e-07 -2.9233891e-07 -0.0065670755 0 2647400 -0.0065670758 -0.0065670758 5.8655299e-08 -4.1212508e-07 8.7492535e-07 -2.8683438e-07 -0.0065670758 0 2647500 -0.0065670761 -0.0065670761 5.7586996e-08 -4.0446869e-07 8.5870635e-07 -2.8147668e-07 -0.0065670761 0 2647600 -0.0065670764 -0.0065670764 5.654001e-08 -3.9700115e-07 8.4288208e-07 -2.762609e-07 -0.0065670764 0 2647700 -0.0065670767 -0.0065670767 5.5513982e-08 -3.8971691e-07 8.274412e-07 -2.7118234e-07 -0.0065670767 0 2647800 -0.006567077 -0.006567077 5.450854e-08 -3.8261059e-07 8.123727e-07 -2.6623649e-07 -0.006567077 0 2647900 -0.0065670773 -0.0065670773 5.3523321e-08 -3.7567697e-07 7.9766592e-07 -2.6141898e-07 -0.0065670773 0 2648000 -0.0065670776 -0.0065670776 5.2557947e-08 -3.6891104e-07 7.8331055e-07 -2.5672566e-07 -0.0065670776 0 2648100 -0.0065670779 -0.0065670779 5.1612048e-08 -3.6230794e-07 7.6929659e-07 -2.5215251e-07 -0.0065670779 0 2648200 -0.0065670782 -0.0065670782 5.0685248e-08 -3.5586296e-07 7.5561439e-07 -2.4769569e-07 -0.0065670782 0 2648300 -0.0065670785 -0.0065670785 4.9777188e-08 -3.4957154e-07 7.4225456e-07 -2.4335146e-07 -0.0065670785 0 2648400 -0.0065670787 -0.0065670787 4.8887493e-08 -3.4342929e-07 7.2920803e-07 -2.3911626e-07 -0.0065670787 0 2648500 -0.006567079 -0.006567079 4.8015814e-08 -3.3743192e-07 7.1646601e-07 -2.3498665e-07 -0.006567079 0 2648558 -0.0065670792 -0.0065670792 4.7518335e-08 -3.3401823e-07 7.0921179e-07 -2.3263855e-07 -0.0065670792 0 Loop time of 43.9068 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656691368677 -0.00656707915837 -0.00656707916099 Force two-norm initial, final = 3.90037e-05 1.61764e-06 Force max component initial, final = 3.64354e-05 3.35772e-07 Final line search alpha, max atom move = 1 3.35772e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8249 | 0.8249 | 0.8249 | 0.0 | 1.88 Output | 0.003262 | 0.003262 | 0.003262 | 0.0 | 0.01 Modify | 0.092365 | 0.092365 | 0.092365 | 0.0 | 0.21 Other | | 3.442 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2648558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2648558 -0.0065624274 -0.0065624274 0.0061209815 0.0013789558 -0.0023563036 0.019340292 -0.0065624274 0 2648600 -0.0065624493 -0.0065624493 1.486801e-05 -0.00012013803 -0.00036488011 0.00052962217 -0.0065624493 0 2648700 -0.0065624636 -0.0065624636 -9.09729e-08 -4.1918993e-06 1.1566571e-05 -7.6475906e-06 -0.0065624636 0 2648800 -0.0065624772 -0.0065624772 -4.5311166e-08 -4.2231106e-06 1.1614325e-05 -7.5271479e-06 -0.0065624772 0 2648900 -0.00656249 -0.00656249 -3.6096381e-09 -4.0775481e-06 1.1264024e-05 -7.1973048e-06 -0.00656249 0 2649000 -0.0065625021 -0.0065625021 3.4079494e-08 -3.9376405e-06 1.0925438e-05 -6.8855593e-06 -0.0065625021 0 2649100 -0.0065625136 -0.0065625136 6.8081258e-08 -3.8037892e-06 1.0598873e-05 -6.5908398e-06 -0.0065625136 0 2649200 -0.0065625244 -0.0065625244 9.8695243e-08 -3.6756843e-06 1.0283854e-05 -6.3120837e-06 -0.0065625244 0 2649300 -0.0065625347 -0.0065625347 1.2619779e-07 -3.553032e-06 9.9799256e-06 -6.0483003e-06 -0.0065625347 0 2649400 -0.0065625445 -0.0065625445 1.5084378e-07 -3.435556e-06 9.6866533e-06 -5.798566e-06 -0.0065625445 0 2649500 -0.0065625537 -0.0065625537 1.7286825e-07 -3.3229963e-06 9.4036205e-06 -5.5620195e-06 -0.0065625537 0 2649600 -0.0065625625 -0.0065625625 1.9248795e-07 -3.2151079e-06 9.1304289e-06 -5.3378571e-06 -0.0065625625 0 2649700 -0.0065625708 -0.0065625708 2.0990278e-07 -3.1116598e-06 8.8666972e-06 -5.125329e-06 -0.0065625708 0 2649800 -0.0065625788 -0.0065625788 2.2529703e-07 -3.0124345e-06 8.6120606e-06 -4.923735e-06 -0.0065625788 0 2649900 -0.0065625863 -0.0065625863 2.3884064e-07 -2.9172266e-06 8.3661696e-06 -4.7324211e-06 -0.0065625863 0 2650000 -0.0065625935 -0.0065625935 2.5069026e-07 -2.8258425e-06 8.1286899e-06 -4.5507766e-06 -0.0065625935 0 2650100 -0.0065626003 -0.0065626003 2.6099029e-07 -2.7380991e-06 7.8993007e-06 -4.3782307e-06 -0.0065626003 0 2650200 -0.0065626068 -0.0065626068 2.6987382e-07 -2.6538239e-06 7.677695e-06 -4.2142497e-06 -0.0065626068 0 2650300 -0.006562613 -0.006562613 2.7746347e-07 -2.5728534e-06 7.4635787e-06 -4.0583348e-06 -0.006562613 0 2650400 -0.0065626189 -0.0065626189 2.8387226e-07 -2.4950335e-06 7.2566694e-06 -3.9100192e-06 -0.0065626189 0 2650500 -0.0065626246 -0.0065626246 2.8920427e-07 -2.4202181e-06 7.056697e-06 -3.7688661e-06 -0.0065626246 0 2650600 -0.00656263 -0.00656263 2.935554e-07 -2.3482691e-06 6.863402e-06 -3.6344666e-06 -0.00656263 0 2650700 -0.0065626351 -0.0065626351 2.9701391e-07 -2.2790559e-06 6.6765357e-06 -3.506438e-06 -0.0065626351 0 2650800 -0.0065626401 -0.0065626401 2.9966111e-07 -2.2124546e-06 6.4958595e-06 -3.3844216e-06 -0.0065626401 0 2650900 -0.0065626448 -0.0065626448 3.0157179e-07 -2.1483478e-06 6.3211446e-06 -3.2680814e-06 -0.0065626448 0 2651000 -0.0065626493 -0.0065626493 3.0281479e-07 -2.0866246e-06 6.1521713e-06 -3.1571023e-06 -0.0065626493 0 2651100 -0.0065626537 -0.0065626537 3.0345346e-07 -2.0271793e-06 5.9887287e-06 -3.0511891e-06 -0.0065626537 0 2651200 -0.0065626578 -0.0065626578 3.03546e-07 -1.969912e-06 5.8306146e-06 -2.9500646e-06 -0.0065626578 0 2651300 -0.0065626618 -0.0065626618 3.0314598e-07 -1.9147278e-06 5.6776346e-06 -2.8534689e-06 -0.0065626618 0 2651400 -0.0065626656 -0.0065626656 3.0230258e-07 -1.8615366e-06 5.5296021e-06 -2.7611578e-06 -0.0065626656 0 2651500 -0.0065626693 -0.0065626693 3.01061e-07 -1.8102527e-06 5.386338e-06 -2.6729022e-06 -0.0065626693 0 2651600 -0.0065626728 -0.0065626728 2.9946275e-07 -1.760795e-06 5.2476701e-06 -2.5884869e-06 -0.0065626728 0 2651700 -0.0065626762 -0.0065626762 2.9754592e-07 -1.7130861e-06 5.1134332e-06 -2.5077093e-06 -0.0065626762 0 2651800 -0.0065626795 -0.0065626795 2.9534543e-07 -1.6670524e-06 4.9834682e-06 -2.4303795e-06 -0.0065626795 0 2651900 -0.0065626827 -0.0065626827 2.9289337e-07 -1.6226242e-06 4.8576227e-06 -2.3563184e-06 -0.0065626827 0 2652000 -0.0065626857 -0.0065626857 2.9021905e-07 -1.5797348e-06 4.7357498e-06 -2.2853579e-06 -0.0065626857 0 2652100 -0.0065626886 -0.0065626886 2.8734938e-07 -1.538321e-06 4.6177086e-06 -2.2173394e-06 -0.0065626886 0 2652200 -0.0065626915 -0.0065626915 2.8430898e-07 -1.4983225e-06 4.5033634e-06 -2.152114e-06 -0.0065626915 0 2652300 -0.0065626942 -0.0065626942 2.8112036e-07 -1.4596816e-06 4.3925838e-06 -2.0895411e-06 -0.0065626942 0 2652400 -0.0065626968 -0.0065626968 2.7780407e-07 -1.4223439e-06 4.2852445e-06 -2.0294884e-06 -0.0065626968 0 2652500 -0.0065626994 -0.0065626994 2.7437892e-07 -1.3862569e-06 4.181225e-06 -1.9718313e-06 -0.0065626994 0 2652600 -0.0065627018 -0.0065627018 2.7086204e-07 -1.351371e-06 4.0804092e-06 -1.9164521e-06 -0.0065627018 0 2652700 -0.0065627042 -0.0065627042 2.6726904e-07 -1.3176387e-06 3.9826856e-06 -1.8632398e-06 -0.0065627042 0 2652800 -0.0065627065 -0.0065627065 2.6361416e-07 -1.2850146e-06 3.8879469e-06 -1.8120898e-06 -0.0065627065 0 2652900 -0.0065627087 -0.0065627087 2.5991032e-07 -1.2534556e-06 3.7960898e-06 -1.7629033e-06 -0.0065627087 0 2653000 -0.0065627109 -0.0065627109 2.5616926e-07 -1.2229202e-06 3.7070148e-06 -1.7155868e-06 -0.0065627109 0 2653100 -0.006562713 -0.006562713 2.5240166e-07 -1.1933691e-06 3.6206264e-06 -1.6700524e-06 -0.006562713 0 2653200 -0.006562715 -0.006562715 2.4861716e-07 -1.1647645e-06 3.5368325e-06 -1.6262165e-06 -0.006562715 0 2653300 -0.006562717 -0.006562717 2.4482448e-07 -1.1370704e-06 3.4555443e-06 -1.5840005e-06 -0.006562717 0 2653400 -0.0065627189 -0.0065627189 2.4103152e-07 -1.1102523e-06 3.3766766e-06 -1.5433298e-06 -0.0065627189 0 2653500 -0.0065627208 -0.0065627208 2.3724534e-07 -1.0842773e-06 3.3001473e-06 -1.5041339e-06 -0.0065627208 0 2653600 -0.0065627226 -0.0065627226 2.3347235e-07 -1.0591139e-06 3.225877e-06 -1.466346e-06 -0.0065627226 0 2653700 -0.0065627243 -0.0065627243 2.2971825e-07 -1.0347319e-06 3.1537897e-06 -1.4299031e-06 -0.0065627243 0 2653800 -0.006562726 -0.006562726 2.2598816e-07 -1.0111024e-06 3.083812e-06 -1.3947451e-06 -0.006562726 0 2653900 -0.0065627277 -0.0065627277 2.2228664e-07 -9.8819778e-07 3.015873e-06 -1.3608153e-06 -0.0065627277 0 2654000 -0.0065627293 -0.0065627293 2.1861772e-07 -9.6599153e-07 2.9499047e-06 -1.32806e-06 -0.0065627293 0 2654100 -0.0065627309 -0.0065627309 2.1498499e-07 -9.4445832e-07 2.8858415e-06 -1.2964282e-06 -0.0065627309 0 2654200 -0.0065627324 -0.0065627324 2.113916e-07 -9.2357378e-07 2.82362e-06 -1.2658714e-06 -0.0065627324 0 2654300 -0.0065627339 -0.0065627339 2.0784031e-07 -9.0331465e-07 2.7631792e-06 -1.2363436e-06 -0.0065627339 0 2654400 -0.0065627354 -0.0065627354 2.0433351e-07 -8.8365857e-07 2.7044605e-06 -1.2078014e-06 -0.0065627354 0 2654500 -0.0065627368 -0.0065627368 2.0087328e-07 -8.6458412e-07 2.6474072e-06 -1.1802033e-06 -0.0065627368 0 2654600 -0.0065627382 -0.0065627382 1.9746139e-07 -8.4607074e-07 2.5919647e-06 -1.1535098e-06 -0.0065627382 0 2654700 -0.0065627395 -0.0065627395 1.9409933e-07 -8.2809871e-07 2.5380803e-06 -1.1276836e-06 -0.0065627395 0 2654800 -0.0065627409 -0.0065627409 1.9078837e-07 -8.1064907e-07 2.4857033e-06 -1.1026891e-06 -0.0065627409 0 2654900 -0.0065627421 -0.0065627421 1.8752952e-07 -7.9370369e-07 2.4347847e-06 -1.0784924e-06 -0.0065627421 0 2655000 -0.0065627434 -0.0065627434 1.8432361e-07 -7.7724511e-07 2.3852773e-06 -1.0550613e-06 -0.0065627434 0 2655100 -0.0065627446 -0.0065627446 1.8117124e-07 -7.6125657e-07 2.3371355e-06 -1.0323652e-06 -0.0065627446 0 2655200 -0.0065627458 -0.0065627458 1.7807289e-07 -7.4572197e-07 2.2903155e-06 -1.0103749e-06 -0.0065627458 0 2655300 -0.006562747 -0.006562747 1.7502887e-07 -7.3062584e-07 2.2447749e-06 -9.8906246e-07 -0.006562747 0 2655400 -0.0065627482 -0.0065627482 1.7203934e-07 -7.1595333e-07 2.2004728e-06 -9.6840145e-07 -0.0065627482 0 2655500 -0.0065627493 -0.0065627493 1.6910433e-07 -7.0169014e-07 2.1573697e-06 -9.4836659e-07 -0.0065627493 0 2655600 -0.0065627504 -0.0065627504 1.6622377e-07 -6.8782254e-07 2.1154276e-06 -9.2893376e-07 -0.0065627504 0 2655700 -0.0065627515 -0.0065627515 1.6339749e-07 -6.7433732e-07 2.0746098e-06 -9.1007998e-07 -0.0065627515 0 2655800 -0.0065627525 -0.0065627525 1.6062523e-07 -6.6122175e-07 2.0348807e-06 -8.9178327e-07 -0.0065627525 0 2655900 -0.0065627536 -0.0065627536 1.5790663e-07 -6.4846364e-07 1.9962062e-06 -8.7402269e-07 -0.0065627536 0 2656000 -0.0065627546 -0.0065627546 1.5524126e-07 -6.3605121e-07 1.9585532e-06 -8.5677824e-07 -0.0065627546 0 2656100 -0.0065627556 -0.0065627556 1.5262866e-07 -6.2397313e-07 1.9218899e-06 -8.4003079e-07 -0.0065627556 0 2656200 -0.0065627566 -0.0065627566 1.5006827e-07 -6.1221853e-07 1.8861854e-06 -8.2376207e-07 -0.0065627566 0 2656300 -0.0065627575 -0.0065627575 1.475595e-07 -6.0077689e-07 1.85141e-06 -8.0795461e-07 -0.0065627575 0 2656400 -0.0065627584 -0.0065627584 1.4510171e-07 -5.8963812e-07 1.817535e-06 -7.9259171e-07 -0.0065627584 0 2656500 -0.0065627594 -0.0065627594 1.4269423e-07 -5.7879248e-07 1.7845326e-06 -7.7765739e-07 -0.0065627594 0 2656600 -0.0065627603 -0.0065627603 1.4033634e-07 -5.6823061e-07 1.752376e-06 -7.6313637e-07 -0.0065627603 0 2656700 -0.0065627612 -0.0065627612 1.3802731e-07 -5.5794346e-07 1.7210394e-06 -7.4901401e-07 -0.0065627612 0 2656800 -0.006562762 -0.006562762 1.3576638e-07 -5.4792234e-07 1.6904978e-06 -7.3527627e-07 -0.006562762 0 2656900 -0.0065627629 -0.0065627629 1.3355277e-07 -5.3815885e-07 1.6607269e-06 -7.2190977e-07 -0.0065627629 0 2657000 -0.0065627637 -0.0065627637 1.3138567e-07 -5.2864492e-07 1.6317036e-06 -7.0890161e-07 -0.0065627637 0 2657100 -0.0065627645 -0.0065627645 1.2926428e-07 -5.1937275e-07 1.6034051e-06 -6.962395e-07 -0.0065627645 0 2657200 -0.0065627653 -0.0065627653 1.2718779e-07 -5.103348e-07 1.5758097e-06 -6.8391158e-07 -0.0065627653 0 2657300 -0.0065627661 -0.0065627661 1.2515534e-07 -5.0152385e-07 1.5488964e-06 -6.7190655e-07 -0.0065627661 0 2657400 -0.0065627669 -0.0065627669 1.2316612e-07 -4.9293288e-07 1.5226448e-06 -6.6021352e-07 -0.0065627669 0 2657500 -0.0065627677 -0.0065627677 1.2121929e-07 -4.8455515e-07 1.4970351e-06 -6.4882208e-07 -0.0065627677 0 2657600 -0.0065627684 -0.0065627684 1.1931402e-07 -4.7638415e-07 1.4720484e-06 -6.3772219e-07 -0.0065627684 0 2657700 -0.0065627692 -0.0065627692 1.1744946e-07 -4.684136e-07 1.4476662e-06 -6.2690425e-07 -0.0065627692 0 2657800 -0.0065627699 -0.0065627699 1.1562478e-07 -4.6063744e-07 1.4238708e-06 -6.1635903e-07 -0.0065627699 0 2657900 -0.0065627706 -0.0065627706 1.1383917e-07 -4.5304979e-07 1.4006449e-06 -6.0607764e-07 -0.0065627706 0 2658000 -0.0065627713 -0.0065627713 1.1209178e-07 -4.4564502e-07 1.377972e-06 -5.960516e-07 -0.0065627713 0 2658100 -0.006562772 -0.006562772 1.1038182e-07 -4.3841767e-07 1.3558358e-06 -5.8627267e-07 -0.006562772 0 2658200 -0.0065627727 -0.0065627727 1.0870846e-07 -4.3136245e-07 1.3342208e-06 -5.7673301e-07 -0.0065627727 0 2658300 -0.0065627734 -0.0065627734 1.0707091e-07 -4.2447428e-07 1.313112e-06 -5.6742503e-07 -0.0065627734 0 2658400 -0.006562774 -0.006562774 1.0546839e-07 -4.1774823e-07 1.2924948e-06 -5.5834145e-07 -0.006562774 0 2658500 -0.0065627747 -0.0065627747 1.0390009e-07 -4.1117958e-07 1.2723551e-06 -5.4947526e-07 -0.0065627747 0 2658558 -0.0065627751 -0.0065627751 1.0300587e-07 -4.0744004e-07 1.2608875e-06 -5.4442981e-07 -0.0065627751 0 Loop time of 43.9221 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656242735697 -0.00656277505812 -0.00656277506452 Force two-norm initial, final = 5.30309e-05 2.52976e-06 Force max component initial, final = 5.10504e-05 6.44556e-07 Final line search alpha, max atom move = 1 6.44556e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.465 | 39.465 | 39.465 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98644 | 0.98644 | 0.98644 | 0.0 | 2.25 Output | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 0.01 Modify | 0.05137 | 0.05137 | 0.05137 | 0.0 | 0.12 Other | | 3.416 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2658558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2658558 -0.0065572715 -0.0065572715 0.0072910135 0.00011480788 -0.0015908621 0.023349095 -0.0065572715 0 2658600 -0.0065573033 -0.0065573033 1.8432142e-05 -0.00025700253 -0.00032213073 0.00063442968 -0.0065573033 0 2658700 -0.0065573248 -0.0065573248 1.0593992e-07 -3.1111101e-06 1.569271e-05 -1.226378e-05 -0.0065573248 0 2658800 -0.0065573451 -0.0065573451 1.6412789e-07 -2.9074634e-06 1.5387043e-05 -1.1987196e-05 -0.0065573451 0 2658900 -0.0065573643 -0.0065573643 2.1686434e-07 -2.7932541e-06 1.4906157e-05 -1.146231e-05 -0.0065573643 0 2659000 -0.0065573824 -0.0065573824 2.6385998e-07 -2.6848167e-06 1.4443198e-05 -1.0966801e-05 -0.0065573824 0 2659100 -0.0065573996 -0.0065573996 3.0561071e-07 -2.5818605e-06 1.3997575e-05 -1.0498882e-05 -0.0065573996 0 2659200 -0.0065574159 -0.0065574159 3.4257208e-07 -2.4840569e-06 1.3568554e-05 -1.0056781e-05 -0.0065574159 0 2659300 -0.0065574313 -0.0065574313 3.7516232e-07 -2.3910993e-06 1.3155438e-05 -9.638852e-06 -0.0065574313 0 2659400 -0.006557446 -0.006557446 4.0376537e-07 -2.3027016e-06 1.275756e-05 -9.2435625e-06 -0.006557446 0 2659500 -0.0065574599 -0.0065574599 4.2873365e-07 -2.218597e-06 1.2374286e-05 -8.8694879e-06 -0.0065574599 0 2659600 -0.0065574731 -0.0065574731 4.5039064e-07 -2.1385364e-06 1.200501e-05 -8.5153021e-06 -0.0065574731 0 2659700 -0.0065574856 -0.0065574856 4.6903319e-07 -2.0622872e-06 1.1649157e-05 -8.1797706e-06 -0.0065574856 0 2659800 -0.0065574976 -0.0065574976 4.8493375e-07 -1.9896319e-06 1.1306177e-05 -7.8617435e-06 -0.0065574976 0 2659900 -0.006557509 -0.006557509 4.9834227e-07 -1.9203672e-06 1.0975543e-05 -7.5601491e-06 -0.006557509 0 2660000 -0.0065575198 -0.0065575198 5.0948803e-07 -1.854303e-06 1.0656756e-05 -7.2739888e-06 -0.0065575198 0 2660100 -0.0065575302 -0.0065575302 5.1858135e-07 -1.7912613e-06 1.0349337e-05 -7.0023311e-06 -0.0065575302 0 2660200 -0.00655754 -0.00655754 5.258151e-07 -1.7310755e-06 1.0052828e-05 -6.7443074e-06 -0.00655754 0 2660300 -0.0065575494 -0.0065575494 5.3136607e-07 -1.6735896e-06 9.7667945e-06 -6.4991067e-06 -0.0065575494 0 2660400 -0.0065575585 -0.0065575585 5.3539634e-07 -1.6186572e-06 9.4908182e-06 -6.265972e-06 -0.0065575585 0 2660500 -0.0065575671 -0.0065575671 5.3805442e-07 -1.5661411e-06 9.2245008e-06 -6.0441964e-06 -0.0065575671 0 2660600 -0.0065575753 -0.0065575753 5.3947636e-07 -1.5159127e-06 8.967461e-06 -5.8331191e-06 -0.0065575753 0 2660700 -0.0065575832 -0.0065575832 5.3978672e-07 -1.4678513e-06 8.7193343e-06 -5.6321228e-06 -0.0065575832 0 2660800 -0.0065575908 -0.0065575908 5.3909956e-07 -1.4218434e-06 8.4797721e-06 -5.44063e-06 -0.0065575908 0 2660900 -0.0065575981 -0.0065575981 5.3751926e-07 -1.3777824e-06 8.2484407e-06 -5.2581006e-06 -0.0065575981 0 2661000 -0.006557605 -0.006557605 5.3514127e-07 -1.3355682e-06 8.0250209e-06 -5.0840289e-06 -0.006557605 0 2661100 -0.0065576117 -0.0065576117 5.3205288e-07 -1.2951066e-06 7.8092072e-06 -4.9179419e-06 -0.0065576117 0 2661200 -0.0065576182 -0.0065576182 5.2833386e-07 -1.2563091e-06 7.6007068e-06 -4.7593961e-06 -0.0065576182 0 2661300 -0.0065576244 -0.0065576244 5.2405706e-07 -1.2190922e-06 7.3992396e-06 -4.6079762e-06 -0.0065576244 0 2661400 -0.0065576303 -0.0065576303 5.19289e-07 -1.1833774e-06 7.2045373e-06 -4.4632929e-06 -0.0065576303 0 2661500 -0.0065576361 -0.0065576361 5.1409034e-07 -1.1490906e-06 7.0163427e-06 -4.3249811e-06 -0.0065576361 0 2661600 -0.0065576416 -0.0065576416 5.0851639e-07 -1.1161622e-06 6.8344095e-06 -4.1926981e-06 -0.0065576416 0 2661700 -0.006557647 -0.006557647 5.0261755e-07 -1.0845264e-06 6.6585016e-06 -4.0661225e-06 -0.006557647 0 2661800 -0.0065576521 -0.0065576521 4.9643968e-07 -1.0541211e-06 6.4883927e-06 -3.9449525e-06 -0.0065576521 0 2661900 -0.0065576571 -0.0065576571 4.9002451e-07 -1.0248878e-06 6.3238658e-06 -3.8289045e-06 -0.0065576571 0 2662000 -0.006557662 -0.006557662 4.8340993e-07 -9.9677104e-07 6.1647129e-06 -3.717712e-06 -0.006557662 0 2662100 -0.0065576666 -0.0065576666 4.7663035e-07 -9.6971869e-07 6.0107343e-06 -3.6111246e-06 -0.0065576666 0 2662200 -0.0065576711 -0.0065576711 4.6971696e-07 -9.4368133e-07 5.8617388e-06 -3.5089066e-06 -0.0065576711 0 2662300 -0.0065576755 -0.0065576755 4.6269801e-07 -9.1861224e-07 5.7175427e-06 -3.4108364e-06 -0.0065576755 0 2662400 -0.0065576797 -0.0065576797 4.5559905e-07 -8.9446726e-07 5.5779697e-06 -3.3167052e-06 -0.0065576797 0 2662500 -0.0065576838 -0.0065576838 4.4844315e-07 -8.7120454e-07 5.4428507e-06 -3.2263167e-06 -0.0065576838 0 2662600 -0.0065576878 -0.0065576878 4.412511e-07 -8.4878452e-07 5.3120235e-06 -3.1394857e-06 -0.0065576878 0 2662700 -0.0065576917 -0.0065576917 4.3404161e-07 -8.2716966e-07 5.1853322e-06 -3.0560377e-06 -0.0065576917 0 2662800 -0.0065576954 -0.0065576954 4.2683151e-07 -8.0632444e-07 5.0626272e-06 -2.9758082e-06 -0.0065576954 0 2662900 -0.0065576991 -0.0065576991 4.1963585e-07 -7.8621513e-07 4.9437648e-06 -2.8986421e-06 -0.0065576991 0 2663000 -0.0065577026 -0.0065577026 4.1246811e-07 -7.6680979e-07 4.828607e-06 -2.8243928e-06 -0.0065577026 0 2663100 -0.0065577061 -0.0065577061 4.0534029e-07 -7.4807806e-07 4.7170211e-06 -2.7529222e-06 -0.0065577061 0 2663200 -0.0065577094 -0.0065577094 3.9826306e-07 -7.2999118e-07 4.60888e-06 -2.6840997e-06 -0.0065577094 0 2663300 -0.0065577127 -0.0065577127 3.9124587e-07 -7.1252178e-07 4.5040612e-06 -2.6178018e-06 -0.0065577127 0 2663400 -0.0065577159 -0.0065577159 3.8429705e-07 -6.956439e-07 4.402447e-06 -2.553912e-06 -0.0065577159 0 2663500 -0.006557719 -0.006557719 3.7742393e-07 -6.7933281e-07 4.3039245e-06 -2.4923199e-06 -0.006557719 0 2663600 -0.006557722 -0.006557722 3.7063288e-07 -6.6356508e-07 4.2083851e-06 -2.4329213e-06 -0.006557722 0 2663700 -0.006557725 -0.006557725 3.6392947e-07 -6.4831834e-07 4.1157241e-06 -2.3756174e-06 -0.006557725 0 2663800 -0.0065577278 -0.0065577278 3.5731844e-07 -6.3357136e-07 4.0258413e-06 -2.3203146e-06 -0.0065577278 0 2663900 -0.0065577306 -0.0065577306 3.508039e-07 -6.1930389e-07 3.93864e-06 -2.2669245e-06 -0.0065577306 0 2664000 -0.0065577334 -0.0065577334 3.4438924e-07 -6.0549669e-07 3.8540274e-06 -2.215363e-06 -0.0065577334 0 2664100 -0.0065577361 -0.0065577361 3.3807735e-07 -5.9213137e-07 3.771914e-06 -2.1655506e-06 -0.0065577361 0 2664200 -0.0065577387 -0.0065577387 3.3187055e-07 -5.7919047e-07 3.6922139e-06 -2.1174118e-06 -0.0065577387 0 2664300 -0.0065577412 -0.0065577412 3.257707e-07 -5.6665729e-07 3.6148444e-06 -2.070875e-06 -0.0065577412 0 2664400 -0.0065577438 -0.0065577438 3.1977922e-07 -5.5451595e-07 3.5397259e-06 -2.0258723e-06 -0.0065577438 0 2664500 -0.0065577462 -0.0065577462 3.1389715e-07 -5.4275126e-07 3.4667818e-06 -1.9823391e-06 -0.0065577462 0 2664600 -0.0065577486 -0.0065577486 3.0812518e-07 -5.3134873e-07 3.3959384e-06 -1.9402142e-06 -0.0065577486 0 2664700 -0.006557751 -0.006557751 3.0246367e-07 -5.2029455e-07 3.3271248e-06 -1.8994392e-06 -0.006557751 0 2664800 -0.0065577533 -0.0065577533 2.9691274e-07 -5.095755e-07 3.2602725e-06 -1.8599588e-06 -0.0065577533 0 2664900 -0.0065577555 -0.0065577555 2.9147218e-07 -4.9917897e-07 3.1953158e-06 -1.8217203e-06 -0.0065577555 0 2665000 -0.0065577577 -0.0065577577 2.8614163e-07 -4.8909291e-07 3.1321914e-06 -1.7846736e-06 -0.0065577577 0 2665100 -0.0065577599 -0.0065577599 2.8092049e-07 -4.7930579e-07 3.0708383e-06 -1.748771e-06 -0.0065577599 0 2665200 -0.006557762 -0.006557762 2.7580798e-07 -4.6980657e-07 3.0111976e-06 -1.7139671e-06 -0.006557762 0 2665300 -0.0065577641 -0.0065577641 2.7080316e-07 -4.6058473e-07 2.9532128e-06 -1.6802186e-06 -0.0065577641 0 2665400 -0.0065577661 -0.0065577661 2.6590496e-07 -4.5163017e-07 2.8968293e-06 -1.6474843e-06 -0.0065577661 0 2665500 -0.0065577681 -0.0065577681 2.6111218e-07 -4.4293321e-07 2.8419947e-06 -1.6157249e-06 -0.0065577681 0 2665600 -0.0065577701 -0.0065577701 2.5642352e-07 -4.3448463e-07 2.7886582e-06 -1.584903e-06 -0.0065577701 0 2665700 -0.0065577721 -0.0065577721 2.5183756e-07 -4.2627555e-07 2.736771e-06 -1.5549828e-06 -0.0065577721 0 2665800 -0.006557774 -0.006557774 2.4735284e-07 -4.1829749e-07 2.6862861e-06 -1.5259301e-06 -0.006557774 0 2665900 -0.0065577758 -0.0065577758 2.4296778e-07 -4.1054232e-07 2.6371582e-06 -1.4977125e-06 -0.0065577758 0 2666000 -0.0065577777 -0.0065577777 2.3868081e-07 -4.0300224e-07 2.5893436e-06 -1.4702989e-06 -0.0065577777 0 2666100 -0.0065577795 -0.0065577795 2.3449024e-07 -3.9566978e-07 2.5428e-06 -1.4436595e-06 -0.0065577795 0 2666200 -0.0065577812 -0.0065577812 2.3039439e-07 -3.8853775e-07 2.4974869e-06 -1.417766e-06 -0.0065577812 0 2666300 -0.006557783 -0.006557783 2.2639152e-07 -3.8159929e-07 2.4533651e-06 -1.3925912e-06 -0.006557783 0 2666400 -0.0065577847 -0.0065577847 2.2247988e-07 -3.7484779e-07 2.4103967e-06 -1.3681092e-06 -0.0065577847 0 2666500 -0.0065577864 -0.0065577864 2.1865771e-07 -3.6827689e-07 2.3685452e-06 -1.3442952e-06 -0.0065577864 0 2666600 -0.006557788 -0.006557788 2.1492322e-07 -3.6188053e-07 2.3277756e-06 -1.3211255e-06 -0.006557788 0 2666700 -0.0065577897 -0.0065577897 2.112746e-07 -3.5565286e-07 2.2880539e-06 -1.2985772e-06 -0.0065577897 0 2666800 -0.0065577913 -0.0065577913 2.0771009e-07 -3.4958825e-07 2.2493472e-06 -1.2766287e-06 -0.0065577913 0 2666900 -0.0065577928 -0.0065577928 2.042279e-07 -3.4368132e-07 2.2116241e-06 -1.2552591e-06 -0.0065577928 0 2667000 -0.0065577944 -0.0065577944 2.0082622e-07 -3.3792688e-07 2.1748539e-06 -1.2344484e-06 -0.0065577944 0 2667100 -0.0065577959 -0.0065577959 1.975033e-07 -3.3231994e-07 2.1390073e-06 -1.2141775e-06 -0.0065577959 0 2667200 -0.0065577974 -0.0065577974 1.9425737e-07 -3.268557e-07 2.1040558e-06 -1.194428e-06 -0.0065577974 0 2667300 -0.0065577989 -0.0065577989 1.9108669e-07 -3.2152956e-07 2.069972e-06 -1.1751824e-06 -0.0065577989 0 2667400 -0.0065578004 -0.0065578004 1.8798953e-07 -3.1633708e-07 2.0367294e-06 -1.1564238e-06 -0.0065578004 0 2667500 -0.0065578018 -0.0065578018 1.8496419e-07 -3.1127397e-07 2.0043024e-06 -1.1381359e-06 -0.0065578018 0 2667600 -0.0065578033 -0.0065578033 1.8200898e-07 -3.0633617e-07 1.9726663e-06 -1.1203032e-06 -0.0065578033 0 2667700 -0.0065578047 -0.0065578047 1.7912225e-07 -3.0151967e-07 1.9417972e-06 -1.1029108e-06 -0.0065578047 0 2667800 -0.006557806 -0.006557806 1.7630233e-07 -2.968207e-07 1.9116721e-06 -1.0859444e-06 -0.006557806 0 2667900 -0.0065578074 -0.0065578074 1.7354765e-07 -2.9223557e-07 1.8822686e-06 -1.0693901e-06 -0.0065578074 0 2668000 -0.0065578088 -0.0065578088 1.708566e-07 -2.8776076e-07 1.8535654e-06 -1.0532348e-06 -0.0065578088 0 2668100 -0.0065578101 -0.0065578101 1.6822764e-07 -2.8339284e-07 1.8255415e-06 -1.0374658e-06 -0.0065578101 0 2668200 -0.0065578114 -0.0065578114 1.6565923e-07 -2.7912857e-07 1.798177e-06 -1.0220707e-06 -0.0065578114 0 2668300 -0.0065578127 -0.0065578127 1.6314987e-07 -2.7496476e-07 1.7714523e-06 -1.0070379e-06 -0.0065578127 0 2668400 -0.0065578139 -0.0065578139 1.6069811e-07 -2.7089836e-07 1.7453488e-06 -9.923561e-07 -0.0065578139 0 2668500 -0.0065578152 -0.0065578152 1.5830248e-07 -2.6692644e-07 1.7198482e-06 -9.7801431e-07 -0.0065578152 0 2668558 -0.0065578159 -0.0065578159 1.5693818e-07 -2.646649e-07 1.7053272e-06 -9.6984773e-07 -0.0065578159 0 Loop time of 44.0183 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655727151224 -0.00655781590748 -0.00655781591986 Force two-norm initial, final = 6.36457e-05 3.51727e-06 Force max component initial, final = 6.16551e-05 9.04918e-07 Final line search alpha, max atom move = 1 9.04918e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9587 | 0.9587 | 0.9587 | 0.0 | 2.18 Output | 0.019578 | 0.019578 | 0.019578 | 0.0 | 0.04 Modify | 0.067867 | 0.067867 | 0.067867 | 0.0 | 0.15 Other | | 3.405 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2668558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2668558 -0.0065520667 -0.0065520667 0.0076846015 -0.0011123873 -0.0012464858 0.025412678 -0.0065520667 0 2668600 -0.0065521047 -0.0065521047 2.0414067e-05 -0.0003455578 -0.00028208152 0.00068888152 -0.0065521047 0 2668700 -0.0065521307 -0.0065521307 5.5269964e-07 -2.8635e-07 1.7985744e-05 -1.6041295e-05 -0.0065521307 0 2668800 -0.0065521553 -0.0065521553 6.0567729e-07 1.5310297e-09 1.7441706e-05 -1.5626205e-05 -0.0065521553 0 2668900 -0.0065521785 -0.0065521785 6.5287876e-07 2.437264e-08 1.6884664e-05 -1.49504e-05 -0.0065521785 0 2669000 -0.0065522004 -0.0065522004 6.9376148e-07 4.4406805e-08 1.634956e-05 -1.4312683e-05 -0.0065522004 0 2669100 -0.0065522213 -0.0065522213 7.2891188e-07 6.224237e-08 1.583518e-05 -1.3710686e-05 -0.0065522213 0 2669200 -0.006552241 -0.006552241 7.5886672e-07 7.8076483e-08 1.5340608e-05 -1.3142084e-05 -0.006552241 0 2669300 -0.0065522597 -0.0065522597 7.8411659e-07 9.2088664e-08 1.4864978e-05 -1.2604717e-05 -0.0065522597 0 2669400 -0.0065522776 -0.0065522776 8.0510987e-07 1.044431e-07 1.4407465e-05 -1.2096579e-05 -0.0065522776 0 2669500 -0.0065522945 -0.0065522945 8.2225627e-07 1.1529001e-07 1.3967286e-05 -1.1615807e-05 -0.0065522945 0 2669600 -0.0065523106 -0.0065523106 8.3593009e-07 1.2476677e-07 1.3543695e-05 -1.1160671e-05 -0.0065523106 0 2669700 -0.0065523259 -0.0065523259 8.4647327e-07 1.3299907e-07 1.3135982e-05 -1.0729561e-05 -0.0065523259 0 2669800 -0.0065523405 -0.0065523405 8.5419802e-07 1.4010184e-07 1.2743472e-05 -1.032098e-05 -0.0065523405 0 2669900 -0.0065523545 -0.0065523545 8.5938942e-07 1.461802e-07 1.2365523e-05 -9.9335347e-06 -0.0065523545 0 2670000 -0.0065523678 -0.0065523678 8.6230764e-07 1.5133025e-07 1.2001521e-05 -9.5659286e-06 -0.0065523678 0 2670100 -0.0065523805 -0.0065523805 8.6319007e-07 1.5563989e-07 1.1650884e-05 -9.2169535e-06 -0.0065523805 0 2670200 -0.0065523927 -0.0065523927 8.6225323e-07 1.5918942e-07 1.1313054e-05 -8.8854838e-06 -0.0065523927 0 2670300 -0.0065524043 -0.0065524043 8.5969452e-07 1.6205227e-07 1.0987502e-05 -8.5704705e-06 -0.0065524043 0 2670400 -0.0065524155 -0.0065524155 8.5569387e-07 1.6429553e-07 1.0673721e-05 -8.2709347e-06 -0.0065524155 0 2670500 -0.0065524262 -0.0065524262 8.5041512e-07 1.6598049e-07 1.0371228e-05 -7.9859636e-06 -0.0065524262 0 2670600 -0.0065524364 -0.0065524364 8.440075e-07 1.6716313e-07 1.0079564e-05 -7.7147047e-06 -0.0065524364 0 2670700 -0.0065524463 -0.0065524463 8.3660676e-07 1.6789453e-07 9.798288e-06 -7.4563622e-06 -0.0065524463 0 2670800 -0.0065524558 -0.0065524558 8.2833635e-07 1.6822137e-07 9.5269801e-06 -7.2101924e-06 -0.0065524558 0 2670900 -0.0065524649 -0.0065524649 8.1930846e-07 1.6818621e-07 9.2652394e-06 -6.9755002e-06 -0.0065524649 0 2671000 -0.0065524736 -0.0065524736 8.0962498e-07 1.6782786e-07 9.0126826e-06 -6.7516355e-06 -0.0065524736 0 2671100 -0.0065524821 -0.0065524821 7.9937834e-07 1.6718174e-07 8.7689436e-06 -6.5379903e-06 -0.0065524821 0 2671200 -0.0065524902 -0.0065524902 7.8865234e-07 1.6628009e-07 8.5336724e-06 -6.3339954e-06 -0.0065524902 0 2671300 -0.0065524981 -0.0065524981 7.7752292e-07 1.651523e-07 8.3065342e-06 -6.1391178e-06 -0.0065524981 0 2671400 -0.0065525057 -0.0065525057 7.6605871e-07 1.6382512e-07 8.0872092e-06 -5.9528582e-06 -0.0065525057 0 2671500 -0.006552513 -0.006552513 7.5432181e-07 1.6232287e-07 7.8753911e-06 -5.7747486e-06 -0.006552513 0 2671600 -0.0065525201 -0.0065525201 7.4236823e-07 1.6066769e-07 7.6707872e-06 -5.6043502e-06 -0.0065525201 0 2671700 -0.006552527 -0.006552527 7.3024844e-07 1.5887967e-07 7.4731172e-06 -5.4412515e-06 -0.006552527 0 2671800 -0.0065525336 -0.0065525336 7.1800793e-07 1.5697709e-07 7.2821128e-06 -5.2850661e-06 -0.0065525336 0 2671900 -0.0065525401 -0.0065525401 7.0568751e-07 1.5497648e-07 7.0975174e-06 -5.1354313e-06 -0.0065525401 0 2672000 -0.0065525463 -0.0065525463 6.9332378e-07 1.5289283e-07 6.9190849e-06 -4.9920064e-06 -0.0065525463 0 2672100 -0.0065525524 -0.0065525524 6.8094955e-07 1.5073978e-07 6.74658e-06 -4.8544712e-06 -0.0065525524 0 2672200 -0.0065525582 -0.0065525582 6.6859408e-07 1.4852957e-07 6.5797772e-06 -4.7225245e-06 -0.0065525582 0 2672300 -0.0065525639 -0.0065525639 6.5628342e-07 1.4627331e-07 6.4184602e-06 -4.5958833e-06 -0.0065525639 0 2672400 -0.0065525695 -0.0065525695 6.4404073e-07 1.4398103e-07 6.2624222e-06 -4.474281e-06 -0.0065525695 0 2672500 -0.0065525749 -0.0065525749 6.3188648e-07 1.4166172e-07 6.1114645e-06 -4.3574668e-06 -0.0065525749 0 2672600 -0.0065525801 -0.0065525801 6.1983877e-07 1.3932353e-07 5.965397e-06 -4.2452043e-06 -0.0065525801 0 2672700 -0.0065525853 -0.0065525853 6.0791343e-07 1.3697373e-07 5.8240374e-06 -4.1372708e-06 -0.0065525853 0 2672800 -0.0065525902 -0.0065525902 5.9612434e-07 1.3461882e-07 5.6872106e-06 -4.0334564e-06 -0.0065525902 0 2672900 -0.0065525951 -0.0065525951 5.8448354e-07 1.3226469e-07 5.554749e-06 -3.933563e-06 -0.0065525951 0 2673000 -0.0065525998 -0.0065525998 5.7300142e-07 1.2991652e-07 5.4264917e-06 -3.8374039e-06 -0.0065525998 0 2673100 -0.0065526045 -0.0065526045 5.6168684e-07 1.2757893e-07 5.3022843e-06 -3.7448027e-06 -0.0065526045 0 2673200 -0.006552609 -0.006552609 5.5054735e-07 1.2525605e-07 5.1819787e-06 -3.6555927e-06 -0.006552609 0 2673300 -0.0065526134 -0.0065526134 5.3958924e-07 1.2295151e-07 5.0654328e-06 -3.5696166e-06 -0.0065526134 0 2673400 -0.0065526177 -0.0065526177 5.2881768e-07 1.2066849e-07 4.95251e-06 -3.4867255e-06 -0.0065526177 0 2673500 -0.0065526219 -0.0065526219 5.1823686e-07 1.1840981e-07 4.8430796e-06 -3.4067788e-06 -0.0065526219 0 2673600 -0.006552626 -0.006552626 5.0785003e-07 1.161779e-07 4.7370156e-06 -3.3296434e-06 -0.006552626 0 2673700 -0.00655263 -0.00655263 4.9765965e-07 1.1397488e-07 4.6341974e-06 -3.2551933e-06 -0.00655263 0 2673800 -0.006552634 -0.006552634 4.8766743e-07 1.1180257e-07 4.5345089e-06 -3.1833092e-06 -0.006552634 0 2673900 -0.0065526378 -0.0065526378 4.7787443e-07 1.0966252e-07 4.4378387e-06 -3.113878e-06 -0.0065526378 0 2674000 -0.0065526416 -0.0065526416 4.682811e-07 1.0755603e-07 4.3440799e-06 -3.0467926e-06 -0.0065526416 0 2674100 -0.0065526453 -0.0065526453 4.588874e-07 1.054842e-07 4.2531296e-06 -2.9819516e-06 -0.0065526453 0 2674200 -0.0065526489 -0.0065526489 4.4969276e-07 1.034479e-07 4.1648889e-06 -2.9192585e-06 -0.0065526489 0 2674300 -0.0065526525 -0.0065526525 4.4069626e-07 1.0144784e-07 4.0792628e-06 -2.8586219e-06 -0.0065526525 0 2674400 -0.006552656 -0.006552656 4.3189654e-07 9.9484567e-08 3.9961602e-06 -2.7999551e-06 -0.006552656 0 2674500 -0.0065526594 -0.0065526594 4.2329196e-07 9.7558485e-08 3.9154931e-06 -2.7431757e-06 -0.0065526594 0 2674600 -0.0065526628 -0.0065526628 4.1488058e-07 9.5669853e-08 3.8371773e-06 -2.6882054e-06 -0.0065526628 0 2674700 -0.006552666 -0.006552666 4.066602e-07 9.381882e-08 3.7611315e-06 -2.6349698e-06 -0.006552666 0 2674800 -0.0065526693 -0.0065526693 3.986284e-07 9.2005431e-08 3.6872778e-06 -2.583398e-06 -0.0065526693 0 2674900 -0.0065526725 -0.0065526725 3.9078258e-07 9.0229644e-08 3.6155409e-06 -2.5334228e-06 -0.0065526725 0 2675000 -0.0065526756 -0.0065526756 3.8311998e-07 8.8491308e-08 3.5458488e-06 -2.4849802e-06 -0.0065526756 0 2675100 -0.0065526787 -0.0065526787 3.7563767e-07 8.6790222e-08 3.4781319e-06 -2.4380091e-06 -0.0065526787 0 2675200 -0.0065526817 -0.0065526817 3.6833264e-07 8.5126116e-08 3.4123234e-06 -2.3924516e-06 -0.0065526817 0 2675300 -0.0065526847 -0.0065526847 3.6120177e-07 8.3498643e-08 3.3483588e-06 -2.3482522e-06 -0.0065526847 0 2675400 -0.0065526876 -0.0065526876 3.5424186e-07 8.1907438e-08 3.2861764e-06 -2.3053582e-06 -0.0065526876 0 2675500 -0.0065526905 -0.0065526905 3.4744964e-07 8.0352049e-08 3.2257164e-06 -2.2637195e-06 -0.0065526905 0 2675600 -0.0065526933 -0.0065526933 3.4082182e-07 7.883203e-08 3.1669214e-06 -2.223288e-06 -0.0065526933 0 2675700 -0.0065526961 -0.0065526961 3.3435504e-07 7.734687e-08 3.1097362e-06 -2.1840179e-06 -0.0065526961 0 2675800 -0.0065526988 -0.0065526988 3.2804595e-07 7.5896049e-08 3.0541075e-06 -2.1458657e-06 -0.0065526988 0 2675900 -0.0065527015 -0.0065527015 3.2189117e-07 7.4479002e-08 2.9999841e-06 -2.1087896e-06 -0.0065527015 0 2676000 -0.0065527042 -0.0065527042 3.1588732e-07 7.3095152e-08 2.9473167e-06 -2.0727499e-06 -0.0065527042 0 2676100 -0.0065527068 -0.0065527068 3.1003103e-07 7.174392e-08 2.8960576e-06 -2.0377084e-06 -0.0065527068 0 2676200 -0.0065527094 -0.0065527094 3.0431895e-07 7.0424695e-08 2.846161e-06 -2.0036288e-06 -0.0065527094 0 2676300 -0.0065527119 -0.0065527119 2.9874774e-07 6.9136881e-08 2.7975827e-06 -1.9704764e-06 -0.0065527119 0 2676400 -0.0065527144 -0.0065527144 2.933141e-07 6.787983e-08 2.7502803e-06 -1.9382178e-06 -0.0065527144 0 2676500 -0.0065527169 -0.0065527169 2.8801474e-07 6.6652924e-08 2.7042126e-06 -1.9068213e-06 -0.0065527169 0 2676600 -0.0065527194 -0.0065527194 2.8284642e-07 6.5455536e-08 2.6593402e-06 -1.8762565e-06 -0.0065527194 0 2676700 -0.0065527218 -0.0065527218 2.7780597e-07 6.4287037e-08 2.615625e-06 -1.8464941e-06 -0.0065527218 0 2676800 -0.0065527241 -0.0065527241 2.7289021e-07 6.3146784e-08 2.5730301e-06 -1.8175063e-06 -0.0065527241 0 2676900 -0.0065527265 -0.0065527265 2.6809604e-07 6.2034162e-08 2.5315202e-06 -1.7892662e-06 -0.0065527265 0 2677000 -0.0065527288 -0.0065527288 2.6342041e-07 6.0948525e-08 2.4910611e-06 -1.7617484e-06 -0.0065527288 0 2677100 -0.0065527311 -0.0065527311 2.588603e-07 5.9889261e-08 2.4516198e-06 -1.7349281e-06 -0.0065527311 0 2677200 -0.0065527333 -0.0065527333 2.5441278e-07 5.8855753e-08 2.4131645e-06 -1.7087819e-06 -0.0065527333 0 2677300 -0.0065527355 -0.0065527355 2.5007494e-07 5.7847395e-08 2.3756646e-06 -1.6832872e-06 -0.0065527355 0 2677400 -0.0065527377 -0.0065527377 2.4584395e-07 5.6863576e-08 2.3390905e-06 -1.6584222e-06 -0.0065527377 0 2677500 -0.0065527399 -0.0065527399 2.4171702e-07 5.5903696e-08 2.3034136e-06 -1.6341662e-06 -0.0065527399 0 2677600 -0.006552742 -0.006552742 2.3769143e-07 5.4967186e-08 2.2686063e-06 -1.6104992e-06 -0.006552742 0 2677700 -0.0065527441 -0.0065527441 2.3376451e-07 5.4053453e-08 2.2346421e-06 -1.5874021e-06 -0.0065527441 0 2677800 -0.0065527462 -0.0065527462 2.2993367e-07 5.3161937e-08 2.2014954e-06 -1.5648563e-06 -0.0065527462 0 2677900 -0.0065527483 -0.0065527483 2.2619634e-07 5.2292068e-08 2.1691412e-06 -1.5428442e-06 -0.0065527483 0 2678000 -0.0065527503 -0.0065527503 2.2255004e-07 5.1443293e-08 2.1375557e-06 -1.5213488e-06 -0.0065527503 0 2678100 -0.0065527523 -0.0065527523 2.1899234e-07 5.0615098e-08 2.1067157e-06 -1.5003538e-06 -0.0065527523 0 2678200 -0.0065527543 -0.0065527543 2.1552087e-07 4.9806942e-08 2.076599e-06 -1.4798434e-06 -0.0065527543 0 2678300 -0.0065527563 -0.0065527563 2.121333e-07 4.9018292e-08 2.0471841e-06 -1.4598024e-06 -0.0065527563 0 2678400 -0.0065527582 -0.0065527582 2.0882739e-07 4.8248674e-08 2.01845e-06 -1.4402165e-06 -0.0065527582 0 2678500 -0.0065527601 -0.0065527601 2.0560091e-07 4.749756e-08 1.9903766e-06 -1.4210715e-06 -0.0065527601 0 2678558 -0.0065527612 -0.0065527612 2.0376512e-07 4.7070216e-08 1.9743892e-06 -1.4101641e-06 -0.0065527612 0 Loop time of 44.0664 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655206672183 -0.0065527612103 -0.00655276122924 Force two-norm initial, final = 6.93332e-05 4.35228e-06 Force max component initial, final = 6.71348e-05 1.0928e-06 Final line search alpha, max atom move = 1 1.0928e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.687 | 39.687 | 39.687 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0569 | 1.0569 | 1.0569 | 0.0 | 2.40 Output | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.05 Modify | 0.088082 | 0.088082 | 0.088082 | 0.0 | 0.20 Other | | 3.211 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2678558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2678558 -0.006546957 -0.006546957 0.0078839263 -0.0017137071 -0.00051331211 0.025878798 -0.006546957 0 2678600 -0.0065469965 -0.0065469965 2.1880253e-05 -0.00039316585 -0.00023053661 0.00068934321 -0.0065469965 0 2678700 -0.006547024 -0.006547024 1.1185414e-06 3.1074134e-06 1.8536208e-05 -1.8287997e-05 -0.006547024 0 2678800 -0.0065470499 -0.0065470499 1.1528894e-06 3.4001627e-06 1.7844377e-05 -1.7785872e-05 -0.0065470499 0 2678900 -0.0065470744 -0.0065470744 1.1821912e-06 3.3094804e-06 1.726986e-05 -1.7032766e-05 -0.0065470744 0 2679000 -0.0065470977 -0.0065470977 1.2057076e-06 3.2204119e-06 1.6718647e-05 -1.6321936e-05 -0.0065470977 0 2679100 -0.0065471198 -0.0065471198 1.2240208e-06 3.1336685e-06 1.618913e-05 -1.5650736e-05 -0.0065471198 0 2679200 -0.0065471408 -0.0065471408 1.2376623e-06 3.0492317e-06 1.5680333e-05 -1.5016578e-05 -0.0065471408 0 2679300 -0.0065471607 -0.0065471607 1.2471155e-06 2.967076e-06 1.5191333e-05 -1.4417062e-05 -0.0065471607 0 2679400 -0.0065471797 -0.0065471797 1.2528206e-06 2.8871718e-06 1.4721252e-05 -1.3849962e-05 -0.0065471797 0 2679500 -0.0065471978 -0.0065471978 1.2551781e-06 2.8094859e-06 1.4269257e-05 -1.3313209e-05 -0.0065471978 0 2679600 -0.0065472151 -0.0065472151 1.2545522e-06 2.7339821e-06 1.3834557e-05 -1.2804883e-05 -0.0065472151 0 2679700 -0.0065472315 -0.0065472315 1.251274e-06 2.6606217e-06 1.3416399e-05 -1.2323198e-05 -0.0065472315 0 2679800 -0.0065472473 -0.0065472473 1.2456445e-06 2.5893638e-06 1.3014067e-05 -1.1866497e-05 -0.0065472473 0 2679900 -0.0065472623 -0.0065472623 1.2379371e-06 2.5201659e-06 1.262688e-05 -1.1433235e-05 -0.0065472623 0 2680000 -0.0065472767 -0.0065472767 1.2283999e-06 2.4529841e-06 1.2254191e-05 -1.1021975e-05 -0.0065472767 0 2680100 -0.0065472904 -0.0065472904 1.2172581e-06 2.3877734e-06 1.1895382e-05 -1.0631381e-05 -0.0065472904 0 2680200 -0.0065473037 -0.0065473037 1.2047159e-06 2.3244882e-06 1.1549865e-05 -1.0260206e-05 -0.0065473037 0 2680300 -0.0065473163 -0.0065473163 1.1909583e-06 2.2630821e-06 1.1217082e-05 -9.907289e-06 -0.0065473163 0 2680400 -0.0065473285 -0.0065473285 1.176153e-06 2.2035087e-06 1.0896498e-05 -9.5715473e-06 -0.0065473285 0 2680500 -0.0065473402 -0.0065473402 1.1604515e-06 2.1457212e-06 1.0587604e-05 -9.2519711e-06 -0.0065473402 0 2680600 -0.0065473515 -0.0065473515 1.1439908e-06 2.0896731e-06 1.0289917e-05 -8.9476177e-06 -0.0065473515 0 2680700 -0.0065473623 -0.0065473623 1.1268947e-06 2.035318e-06 1.0002973e-05 -8.6576068e-06 -0.0065473623 0 2680800 -0.0065473728 -0.0065473728 1.1092747e-06 1.9826096e-06 9.7263308e-06 -8.3811162e-06 -0.0065473728 0 2680900 -0.0065473828 -0.0065473828 1.0912315e-06 1.9315024e-06 9.4595695e-06 -8.1173774e-06 -0.0065473828 0 2681000 -0.0065473926 -0.0065473926 1.0728556e-06 1.8819512e-06 9.2022871e-06 -7.8656716e-06 -0.0065473926 0 2681100 -0.006547402 -0.006547402 1.0542281e-06 1.8339115e-06 8.9540994e-06 -7.6253267e-06 -0.006547402 0 2681200 -0.0065474111 -0.0065474111 1.035422e-06 1.7873394e-06 8.7146399e-06 -7.3957132e-06 -0.0065474111 0 2681300 -0.0065474199 -0.0065474199 1.0165027e-06 1.7421919e-06 8.4835583e-06 -7.176242e-06 -0.0065474199 0 2681400 -0.0065474284 -0.0065474284 9.9752843e-07 1.6984265e-06 8.2605197e-06 -6.966361e-06 -0.0065474284 0 2681500 -0.0065474366 -0.0065474366 9.7855118e-07 1.6560019e-06 8.0452043e-06 -6.7655527e-06 -0.0065474366 0 2681600 -0.0065474446 -0.0065474446 9.5961725e-07 1.6148774e-06 7.8373062e-06 -6.5733318e-06 -0.0065474446 0 2681700 -0.0065474524 -0.0065474524 9.4076764e-07 1.5750132e-06 7.6365328e-06 -6.3892431e-06 -0.0065474524 0 2681800 -0.0065474599 -0.0065474599 9.2203861e-07 1.5363706e-06 7.4426045e-06 -6.2128593e-06 -0.0065474599 0 2681900 -0.0065474673 -0.0065474673 9.0346211e-07 1.4989116e-06 7.2552536e-06 -6.0437789e-06 -0.0065474673 0 2682000 -0.0065474744 -0.0065474744 8.8506616e-07 1.4625993e-06 7.0742242e-06 -5.881625e-06 -0.0065474744 0 2682100 -0.0065474813 -0.0065474813 8.668752e-07 1.4273977e-06 6.8992711e-06 -5.7260431e-06 -0.0065474813 0 2682200 -0.0065474881 -0.0065474881 8.4891048e-07 1.3932717e-06 6.7301597e-06 -5.5767e-06 -0.0065474881 0 2682300 -0.0065474946 -0.0065474946 8.3119028e-07 1.3601872e-06 6.5666657e-06 -5.433282e-06 -0.0065474946 0 2682400 -0.006547501 -0.006547501 8.1373026e-07 1.3281109e-06 6.4085738e-06 -5.2954939e-06 -0.006547501 0 2682500 -0.0065475073 -0.0065475073 7.9654368e-07 1.2970106e-06 6.2556782e-06 -5.1630577e-06 -0.0065475073 0 2682600 -0.0065475134 -0.0065475134 7.7964165e-07 1.266855e-06 6.1077815e-06 -5.0357115e-06 -0.0065475134 0 2682700 -0.0065475194 -0.0065475194 7.6303331e-07 1.2376136e-06 5.9646947e-06 -4.9132083e-06 -0.0065475194 0 2682800 -0.0065475252 -0.0065475252 7.4672604e-07 1.2092568e-06 5.8262367e-06 -4.7953154e-06 -0.0065475252 0 2682900 -0.0065475309 -0.0065475309 7.3072566e-07 1.1817561e-06 5.692234e-06 -4.681813e-06 -0.0065475309 0 2683000 -0.0065475364 -0.0065475364 7.1503656e-07 1.1550835e-06 5.5625199e-06 -4.5724938e-06 -0.0065475364 0 2683100 -0.0065475419 -0.0065475419 6.9966183e-07 1.1292123e-06 5.4369351e-06 -4.4671619e-06 -0.0065475419 0 2683200 -0.0065475472 -0.0065475472 6.8460345e-07 1.1041162e-06 5.3153265e-06 -4.3656323e-06 -0.0065475472 0 2683300 -0.0065475524 -0.0065475524 6.6986237e-07 1.0797699e-06 5.1975473e-06 -4.2677301e-06 -0.0065475524 0 2683400 -0.0065475575 -0.0065475575 6.5543863e-07 1.0561491e-06 5.0834568e-06 -4.17329e-06 -0.0065475575 0 2683500 -0.0065475625 -0.0065475625 6.4133144e-07 1.0332298e-06 4.9729199e-06 -4.0821554e-06 -0.0065475625 0 2683600 -0.0065475674 -0.0065475674 6.2753934e-07 1.0109893e-06 4.865807e-06 -3.9941783e-06 -0.0065475674 0 2683700 -0.0065475722 -0.0065475722 6.140602e-07 9.8940518e-07 4.7619938e-06 -3.9092184e-06 -0.0065475722 0 2683800 -0.006547577 -0.006547577 6.0089134e-07 9.6845604e-07 4.6613609e-06 -3.827143e-06 -0.006547577 0 2683900 -0.0065475816 -0.0065475816 5.8802958e-07 9.4812105e-07 4.5637938e-06 -3.7478261e-06 -0.0065475816 0 2684000 -0.0065475862 -0.0065475862 5.7547135e-07 9.2838011e-07 4.4691823e-06 -3.6711483e-06 -0.0065475862 0 2684100 -0.0065475906 -0.0065475906 5.6321265e-07 9.0921373e-07 4.3774208e-06 -3.5969966e-06 -0.0065475906 0 2684200 -0.006547595 -0.006547595 5.5124924e-07 8.9060315e-07 4.2884079e-06 -3.5252633e-06 -0.006547595 0 2684300 -0.0065475993 -0.0065475993 5.3957653e-07 8.7253015e-07 4.2020461e-06 -3.4558466e-06 -0.0065475993 0 2684400 -0.0065476036 -0.0065476036 5.2818976e-07 8.5497716e-07 4.1182417e-06 -3.3886495e-06 -0.0065476036 0 2684500 -0.0065476078 -0.0065476078 5.1708394e-07 8.3792719e-07 4.0369048e-06 -3.3235801e-06 -0.0065476078 0 2684600 -0.0065476119 -0.0065476119 5.0625394e-07 8.2136382e-07 3.9579489e-06 -3.2605509e-06 -0.0065476119 0 2684700 -0.0065476159 -0.0065476159 4.956945e-07 8.052712e-07 3.8812909e-06 -3.1994786e-06 -0.0065476159 0 2684800 -0.0065476199 -0.0065476199 4.8540025e-07 7.8963397e-07 3.806851e-06 -3.1402842e-06 -0.0065476199 0 2684900 -0.0065476238 -0.0065476238 4.7536577e-07 7.7443734e-07 3.7345524e-06 -3.0828924e-06 -0.0065476238 0 2685000 -0.0065476277 -0.0065476277 4.6558557e-07 7.59667e-07 3.6643211e-06 -3.0272314e-06 -0.0065476277 0 2685100 -0.0065476315 -0.0065476315 4.5605413e-07 7.4530912e-07 3.5960863e-06 -2.9732331e-06 -0.0065476315 0 2685200 -0.0065476352 -0.0065476352 4.4676592e-07 7.3135036e-07 3.5297797e-06 -2.9208323e-06 -0.0065476352 0 2685300 -0.0065476389 -0.0065476389 4.377154e-07 7.177778e-07 3.4653355e-06 -2.8699671e-06 -0.0065476389 0 2685400 -0.0065476425 -0.0065476425 4.2889708e-07 7.04579e-07 3.4026906e-06 -2.8205783e-06 -0.0065476425 0 2685500 -0.0065476461 -0.0065476461 4.2030545e-07 6.917419e-07 3.3417841e-06 -2.7726097e-06 -0.0065476461 0 2685600 -0.0065476496 -0.0065476496 4.1193509e-07 6.7925492e-07 3.2825577e-06 -2.7260073e-06 -0.0065476496 0 2685700 -0.0065476531 -0.0065476531 4.0378059e-07 6.6710681e-07 3.2249549e-06 -2.6807199e-06 -0.0065476531 0 2685800 -0.0065476566 -0.0065476566 3.9583662e-07 6.5528671e-07 3.1689216e-06 -2.6366985e-06 -0.0065476566 0 2685900 -0.0065476599 -0.0065476599 3.8809791e-07 6.4378419e-07 3.1144057e-06 -2.5938962e-06 -0.0065476599 0 2686000 -0.0065476633 -0.0065476633 3.8055926e-07 6.3258911e-07 3.0613568e-06 -2.5522682e-06 -0.0065476633 0 2686100 -0.0065476666 -0.0065476666 3.7321556e-07 6.2169172e-07 3.0097267e-06 -2.5117718e-06 -0.0065476666 0 2686200 -0.0065476699 -0.0065476699 3.6606174e-07 6.1108256e-07 2.9594688e-06 -2.4723662e-06 -0.0065476699 0 2686300 -0.0065476731 -0.0065476731 3.5909289e-07 6.0075255e-07 2.9105382e-06 -2.4340121e-06 -0.0065476731 0 2686400 -0.0065476763 -0.0065476763 3.5230411e-07 5.9069287e-07 2.8628917e-06 -2.3966723e-06 -0.0065476763 0 2686500 -0.0065476794 -0.0065476794 3.4569065e-07 5.8089504e-07 2.8164877e-06 -2.3603108e-06 -0.0065476794 0 2686600 -0.0065476825 -0.0065476825 3.3924785e-07 5.7135085e-07 2.7712861e-06 -2.3248934e-06 -0.0065476825 0 2686700 -0.0065476856 -0.0065476856 3.329711e-07 5.6205235e-07 2.7272482e-06 -2.2903873e-06 -0.0065476856 0 2686800 -0.0065476886 -0.0065476886 3.2685593e-07 5.5299191e-07 2.6843368e-06 -2.2567609e-06 -0.0065476886 0 2686900 -0.0065476916 -0.0065476916 3.2089796e-07 5.4416211e-07 2.6425161e-06 -2.2239843e-06 -0.0065476916 0 2687000 -0.0065476945 -0.0065476945 3.150929e-07 5.3555582e-07 2.6017513e-06 -2.1920284e-06 -0.0065476945 0 2687100 -0.0065476975 -0.0065476975 3.0943658e-07 5.2716613e-07 2.5620091e-06 -2.1608655e-06 -0.0065476975 0 2687200 -0.0065477003 -0.0065477003 3.0392488e-07 5.1898636e-07 2.5232575e-06 -2.1304692e-06 -0.0065477003 0 2687300 -0.0065477032 -0.0065477032 2.9855384e-07 5.1101011e-07 2.4854652e-06 -2.1008138e-06 -0.0065477032 0 2687400 -0.006547706 -0.006547706 2.9331956e-07 5.032311e-07 2.4486026e-06 -2.071875e-06 -0.006547706 0 2687500 -0.0065477088 -0.0065477088 2.8821824e-07 4.9564335e-07 2.4126405e-06 -2.0436292e-06 -0.0065477088 0 2687600 -0.0065477116 -0.0065477116 2.8324618e-07 4.8824104e-07 2.3775513e-06 -2.0160538e-06 -0.0065477116 0 2687700 -0.0065477143 -0.0065477143 2.7839978e-07 4.8101856e-07 2.3433081e-06 -1.9891273e-06 -0.0065477143 0 2687800 -0.006547717 -0.006547717 2.7367554e-07 4.7397048e-07 2.309885e-06 -1.9628288e-06 -0.006547717 0 2687900 -0.0065477197 -0.0065477197 2.6907003e-07 4.6709156e-07 2.2772569e-06 -1.9371384e-06 -0.0065477197 0 2688000 -0.0065477223 -0.0065477223 2.6457992e-07 4.6037671e-07 2.2453997e-06 -1.9120367e-06 -0.0065477223 0 2688100 -0.006547725 -0.006547725 2.6020199e-07 4.5382107e-07 2.2142901e-06 -1.8875053e-06 -0.006547725 0 2688200 -0.0065477275 -0.0065477275 2.5593307e-07 4.4741988e-07 2.1839057e-06 -1.8635264e-06 -0.0065477275 0 2688300 -0.0065477301 -0.0065477301 2.5177011e-07 4.4116857e-07 2.1542247e-06 -1.8400829e-06 -0.0065477301 0 2688400 -0.0065477326 -0.0065477326 2.4771012e-07 4.350627e-07 2.1252261e-06 -1.8171584e-06 -0.0065477326 0 2688500 -0.0065477352 -0.0065477352 2.4375022e-07 4.2909801e-07 2.0968896e-06 -1.794737e-06 -0.0065477352 0 2688558 -0.0065477366 -0.0065477366 2.4149822e-07 4.2570154e-07 2.0807502e-06 -1.7819571e-06 -0.0065477366 0 Loop time of 43.9115 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654695699724 -0.00654773658056 -0.00654773660542 Force two-norm initial, final = 7.069e-05 4.9857e-06 Force max component initial, final = 6.84001e-05 1.21011e-06 Final line search alpha, max atom move = 1 1.21011e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.468 | 39.468 | 39.468 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.36 Output | 0.0033495 | 0.0033495 | 0.0033495 | 0.0 | 0.01 Modify | 0.067641 | 0.067641 | 0.067641 | 0.0 | 0.15 Other | | 3.337 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2688558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688558 -0.0065424178 -0.0065424178 0.0073253423 -0.002581198 -0.0001919755 0.0247492 -0.0065424178 0 2688600 -0.0065424546 -0.0065424546 2.1350291e-05 -0.00042049992 -0.00017443158 0.00065898237 -0.0065424546 0 2688700 -0.0065424803 -0.0065424803 1.6689015e-06 6.0467685e-06 1.7569421e-05 -1.8609485e-05 -0.0065424803 0 2688800 -0.0065425047 -0.0065425047 1.6766995e-06 6.3327047e-06 1.6800569e-05 -1.8103175e-05 -0.0065425047 0 2688900 -0.0065425279 -0.0065425279 1.6810567e-06 6.143306e-06 1.6262821e-05 -1.7362957e-05 -0.0065425279 0 2689000 -0.0065425499 -0.0065425499 1.681067e-06 5.9595578e-06 1.5747197e-05 -1.6663554e-05 -0.0065425499 0 2689100 -0.0065425708 -0.0065425708 1.677219e-06 5.7822249e-06 1.5251872e-05 -1.600244e-05 -0.0065425708 0 2689200 -0.0065425908 -0.0065425908 1.6699571e-06 5.6110807e-06 1.4775933e-05 -1.5377143e-05 -0.0065425908 0 2689300 -0.0065426098 -0.0065426098 1.6596838e-06 5.4459039e-06 1.4318518e-05 -1.478537e-05 -0.0065426098 0 2689400 -0.0065426279 -0.0065426279 1.6467643e-06 5.28648e-06 1.3878805e-05 -1.4224992e-05 -0.0065426279 0 2689500 -0.0065426452 -0.0065426452 1.631529e-06 5.1326019e-06 1.3456017e-05 -1.3694032e-05 -0.0065426452 0 2689600 -0.0065426618 -0.0065426618 1.6142769e-06 4.9840695e-06 1.3049412e-05 -1.319065e-05 -0.0065426618 0 2689700 -0.0065426777 -0.0065426777 1.5952788e-06 4.8406893e-06 1.2658286e-05 -1.2713139e-05 -0.0065426777 0 2689728 -0.0065426818 -0.0065426818 1.5898822e-06 4.8028356e-06 1.2555248e-05 -1.2588438e-05 -0.0065426818 0 Loop time of 5.14583 on 1 procs for 1170 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654241775516 -0.00654268182603 -0.00654268182603 Force two-norm initial, final = 6.7884e-05 1.23817e-05 Force max component initial, final = 6.54486e-05 3.95052e-06 Final line search alpha, max atom move = 0.5 1.97526e-06 Iterations, force evaluations = 1170 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6907 | 4.6907 | 4.6907 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098558 | 0.098558 | 0.098558 | 0.0 | 1.92 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.01 Modify | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.42 Other | | 0.3345 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2689728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2689728 -0.0065372754 -0.0065372754 0.0074470222 -0.0026613929 7.7454192e-06 0.024994714 -0.0065372754 0 2689800 -0.0065373474 -0.0065373474 1.5952533e-06 -3.6915688e-05 2.0731171e-05 2.0970276e-05 -0.0065373474 0 2689900 -0.0065374078 -0.0065374078 1.1926547e-06 1.4910696e-05 2.8070905e-05 -3.9403637e-05 -0.0065374078 0 2690000 -0.0065374647 -0.0065374647 1.3169548e-06 1.4475396e-05 2.7022134e-05 -3.7546665e-05 -0.0065374647 0 2690100 -0.0065375184 -0.0065375184 1.4237836e-06 1.3987403e-05 2.6066329e-05 -3.5782381e-05 -0.0065375184 0 2690200 -0.006537569 -0.006537569 1.5147761e-06 1.3518981e-05 2.5152823e-05 -3.4127476e-05 -0.006537569 0 2690300 -0.0065376169 -0.0065376169 1.5915526e-06 1.3069418e-05 2.4279291e-05 -3.2574052e-05 -0.0065376169 0 2690400 -0.0065376621 -0.0065376621 1.655579e-06 1.2637876e-05 2.3443695e-05 -3.1114834e-05 -0.0065376621 0 2690500 -0.006537705 -0.006537705 1.7081817e-06 1.2223556e-05 2.2644119e-05 -2.9743129e-05 -0.006537705 0 2690600 -0.0065377456 -0.0065377456 1.7505607e-06 1.1825698e-05 2.1878757e-05 -2.8452773e-05 -0.0065377456 0 2690700 -0.0065377841 -0.0065377841 1.7838012e-06 1.144358e-05 2.1145911e-05 -2.7238088e-05 -0.0065377841 0 2690800 -0.0065378207 -0.0065378207 1.808885e-06 1.1076513e-05 2.044398e-05 -2.6093837e-05 -0.0065378207 0 2690900 -0.0065378555 -0.0065378555 1.8266999e-06 1.0723841e-05 1.9771451e-05 -2.5015191e-05 -0.0065378555 0 2691000 -0.0065378886 -0.0065378886 1.8380487e-06 1.0384939e-05 1.9126899e-05 -2.3997692e-05 -0.0065378886 0 2691100 -0.0065379202 -0.0065379202 1.8436569e-06 1.0059212e-05 1.8508978e-05 -2.303722e-05 -0.0065379202 0 2691200 -0.0065379503 -0.0065379503 1.8441802e-06 9.7460923e-06 1.7916416e-05 -2.2129968e-05 -0.0065379503 0 2691300 -0.006537979 -0.006537979 1.840211e-06 9.4450387e-06 1.7348011e-05 -2.1272416e-05 -0.006537979 0 2691400 -0.0065380065 -0.0065380065 1.8322841e-06 9.1555352e-06 1.6802623e-05 -2.0461306e-05 -0.0065380065 0 2691500 -0.0065380328 -0.0065380328 1.8208824e-06 8.8770893e-06 1.6279178e-05 -1.969362e-05 -0.0065380328 0 2691600 -0.0065380579 -0.0065380579 1.8064415e-06 8.6092316e-06 1.5776656e-05 -1.8966564e-05 -0.0065380579 0 2691700 -0.0065380821 -0.0065380821 1.7893541e-06 8.3515139e-06 1.5294092e-05 -1.8277544e-05 -0.0065380821 0 2691800 -0.0065381052 -0.0065381052 1.7699741e-06 8.1035085e-06 1.4830571e-05 -1.7624157e-05 -0.0065381052 0 2691900 -0.0065381275 -0.0065381275 1.7486201e-06 7.8648072e-06 1.4385226e-05 -1.7004172e-05 -0.0065381275 0 2692000 -0.0065381488 -0.0065381488 1.7255789e-06 7.6350202e-06 1.3957233e-05 -1.6415516e-05 -0.0065381488 0 2692100 -0.0065381694 -0.0065381694 1.7011082e-06 7.4137754e-06 1.3545813e-05 -1.5856264e-05 -0.0065381694 0 2692200 -0.0065381892 -0.0065381892 1.6754395e-06 7.2007174e-06 1.3150224e-05 -1.5324623e-05 -0.0065381892 0 2692300 -0.0065382083 -0.0065382083 1.6487805e-06 6.9955067e-06 1.2769763e-05 -1.4818928e-05 -0.0065382083 0 2692400 -0.0065382268 -0.0065382268 1.6213172e-06 6.797819e-06 1.2403762e-05 -1.4337629e-05 -0.0065382268 0 2692500 -0.0065382446 -0.0065382446 1.5932163e-06 6.6073445e-06 1.2051585e-05 -1.387928e-05 -0.0065382446 0 2692600 -0.0065382618 -0.0065382618 1.5646266e-06 6.423787e-06 1.1712628e-05 -1.3442535e-05 -0.0065382618 0 2692700 -0.0065382784 -0.0065382784 1.5356807e-06 6.2468635e-06 1.1386318e-05 -1.3026139e-05 -0.0065382784 0 2692800 -0.0065382946 -0.0065382946 1.5064969e-06 6.0763037e-06 1.1072108e-05 -1.2628921e-05 -0.0065382946 0 2692900 -0.0065383102 -0.0065383102 1.4771803e-06 5.9118488e-06 1.0769478e-05 -1.2249786e-05 -0.0065383102 0 2693000 -0.0065383253 -0.0065383253 1.4478241e-06 5.7532517e-06 1.0477934e-05 -1.1887714e-05 -0.0065383253 0 2693100 -0.00653834 -0.00653834 1.4185105e-06 5.6002758e-06 1.0197005e-05 -1.1541749e-05 -0.00653834 0 2693200 -0.0065383543 -0.0065383543 1.3893123e-06 5.4526953e-06 9.9262412e-06 -1.1211e-05 -0.0065383543 0 2693300 -0.0065383682 -0.0065383682 1.3602932e-06 5.3102936e-06 9.6652162e-06 -1.089463e-05 -0.0065383682 0 2693400 -0.0065383816 -0.0065383816 1.3315093e-06 5.172864e-06 9.4135223e-06 -1.0591859e-05 -0.0065383816 0 2693500 -0.0065383948 -0.0065383948 1.303009e-06 5.0402086e-06 9.1707713e-06 -1.0301953e-05 -0.0065383948 0 2693600 -0.0065384075 -0.0065384075 1.2748348e-06 4.9121379e-06 8.9365929e-06 -1.0024226e-05 -0.0065384075 0 2693700 -0.00653842 -0.00653842 1.247023e-06 4.7884707e-06 8.710634e-06 -9.7580358e-06 -0.00653842 0 2693800 -0.0065384321 -0.0065384321 1.2196047e-06 4.6690335e-06 8.4925578e-06 -9.5027772e-06 -0.0065384321 0 2693900 -0.006538444 -0.006538444 1.1926064e-06 4.5536603e-06 8.2820428e-06 -9.2578839e-06 -0.006538444 0 2694000 -0.0065384555 -0.0065384555 1.1660503e-06 4.4421921e-06 8.0787822e-06 -9.0228236e-06 -0.0065384555 0 2694100 -0.0065384668 -0.0065384668 1.1399546e-06 4.3344767e-06 7.8824831e-06 -8.7970961e-06 -0.0065384668 0 2694200 -0.0065384778 -0.0065384778 1.1143344e-06 4.2303684e-06 7.6928659e-06 -8.5802311e-06 -0.0065384778 0 2694300 -0.0065384886 -0.0065384886 1.0892015e-06 4.1297275e-06 7.5096632e-06 -8.3717864e-06 -0.0065384886 0 2694400 -0.0065384991 -0.0065384991 1.064565e-06 4.0324204e-06 7.33262e-06 -8.1713455e-06 -0.0065384991 0 2694500 -0.0065385094 -0.0065385094 1.0404317e-06 3.9383191e-06 7.1614924e-06 -7.9785165e-06 -0.0065385094 0 2694600 -0.0065385195 -0.0065385195 1.016806e-06 3.8473008e-06 6.9960473e-06 -7.79293e-06 -0.0065385195 0 2694700 -0.0065385294 -0.0065385294 9.9369062e-07 3.7592479e-06 6.8360617e-06 -7.6142378e-06 -0.0065385294 0 2694800 -0.0065385391 -0.0065385391 9.7108632e-07 3.6740478e-06 6.6813227e-06 -7.4421116e-06 -0.0065385391 0 2694900 -0.0065385486 -0.0065385486 9.4899248e-07 3.5915926e-06 6.5316265e-06 -7.2762417e-06 -0.0065385486 0 2695000 -0.0065385579 -0.0065385579 9.2740712e-07 3.5117787e-06 6.3867781e-06 -7.1163355e-06 -0.0065385579 0 2695100 -0.0065385671 -0.0065385671 9.0632705e-07 3.434507e-06 6.2465911e-06 -6.9621169e-06 -0.0065385671 0 2695200 -0.006538576 -0.006538576 8.8574808e-07 3.3596822e-06 6.1108868e-06 -6.8133248e-06 -0.006538576 0 2695300 -0.0065385848 -0.0065385848 8.6566511e-07 3.2872133e-06 5.9794946e-06 -6.6697126e-06 -0.0065385848 0 2695400 -0.0065385935 -0.0065385935 8.4607226e-07 3.2170127e-06 5.8522509e-06 -6.5310467e-06 -0.0065385935 0 2695500 -0.006538602 -0.006538602 8.2696299e-07 3.1489965e-06 5.728999e-06 -6.3971065e-06 -0.006538602 0 2695600 -0.0065386103 -0.0065386103 8.0833018e-07 3.0830842e-06 5.609589e-06 -6.2676827e-06 -0.0065386103 0 2695700 -0.0065386185 -0.0065386185 7.9016621e-07 3.0191987e-06 5.4938771e-06 -6.1425772e-06 -0.0065386185 0 2695800 -0.0065386266 -0.0065386266 7.7246307e-07 2.9572659e-06 5.3817259e-06 -6.0216026e-06 -0.0065386266 0 2695900 -0.0065386346 -0.0065386346 7.5521242e-07 2.8972147e-06 5.2730033e-06 -5.9045808e-06 -0.0065386346 0 2696000 -0.0065386424 -0.0065386424 7.3840561e-07 2.8389768e-06 5.167583e-06 -5.791343e-06 -0.0065386424 0 2696100 -0.0065386501 -0.0065386501 7.220338e-07 2.7824868e-06 5.0653438e-06 -5.6817292e-06 -0.0065386501 0 2696200 -0.0065386576 -0.0065386576 7.0608799e-07 2.7276819e-06 4.9661695e-06 -5.5755874e-06 -0.0065386576 0 2696300 -0.0065386651 -0.0065386651 6.9055903e-07 2.6745016e-06 4.8699487e-06 -5.4727732e-06 -0.0065386651 0 2696400 -0.0065386724 -0.0065386724 6.7543772e-07 2.6228881e-06 4.7765745e-06 -5.3731494e-06 -0.0065386724 0 2696500 -0.0065386797 -0.0065386797 6.6071479e-07 2.5727856e-06 4.6859445e-06 -5.2765857e-06 -0.0065386797 0 2696600 -0.0065386868 -0.0065386868 6.4638097e-07 2.5241407e-06 4.5979603e-06 -5.1829581e-06 -0.0065386868 0 2696700 -0.0065386938 -0.0065386938 6.3242699e-07 2.4769021e-06 4.5125276e-06 -5.0921487e-06 -0.0065386938 0 2696800 -0.0065387007 -0.0065387007 6.1884363e-07 2.4310205e-06 4.4295557e-06 -5.0040453e-06 -0.0065387007 0 2696900 -0.0065387076 -0.0065387076 6.0562175e-07 2.3864484e-06 4.3489578e-06 -4.918541e-06 -0.0065387076 0 2697000 -0.0065387143 -0.0065387143 5.9275224e-07 2.3431403e-06 4.2706504e-06 -4.835534e-06 -0.0065387143 0 2697100 -0.0065387209 -0.0065387209 5.8022614e-07 2.3010525e-06 4.1945533e-06 -4.7549274e-06 -0.0065387209 0 2697200 -0.0065387275 -0.0065387275 5.6803456e-07 2.2601428e-06 4.1205896e-06 -4.6766287e-06 -0.0065387275 0 2697300 -0.006538734 -0.006538734 5.5616875e-07 2.2203709e-06 4.0486852e-06 -4.6005499e-06 -0.006538734 0 2697400 -0.0065387404 -0.0065387404 5.4462011e-07 2.1816978e-06 3.9787693e-06 -4.5266068e-06 -0.0065387404 0 2697500 -0.0065387467 -0.0065387467 5.3338016e-07 2.1440862e-06 3.9107735e-06 -4.4547192e-06 -0.0065387467 0 2697600 -0.0065387529 -0.0065387529 5.2244055e-07 2.1075001e-06 3.8446322e-06 -4.3848106e-06 -0.0065387529 0 2697700 -0.006538759 -0.006538759 5.1179316e-07 2.0719048e-06 3.7802824e-06 -4.3168078e-06 -0.006538759 0 2697800 -0.0065387651 -0.0065387651 5.0142994e-07 2.0372672e-06 3.7176636e-06 -4.250641e-06 -0.0065387651 0 2697900 -0.0065387711 -0.0065387711 4.9134308e-07 2.0035553e-06 3.6567173e-06 -4.1862434e-06 -0.0065387711 0 2698000 -0.006538777 -0.006538777 4.8152488e-07 1.9707381e-06 3.5973877e-06 -4.1235512e-06 -0.006538777 0 2698100 -0.0065387829 -0.0065387829 4.7196787e-07 1.9387862e-06 3.5396207e-06 -4.0625033e-06 -0.0065387829 0 2698200 -0.0065387887 -0.0065387887 4.626647e-07 1.9076709e-06 3.4833647e-06 -4.0030415e-06 -0.0065387887 0 2698300 -0.0065387944 -0.0065387944 4.5360822e-07 1.8773648e-06 3.4285696e-06 -3.9451097e-06 -0.0065387944 0 2698400 -0.0065388 -0.0065388 4.4479144e-07 1.8478415e-06 3.3751875e-06 -3.8886547e-06 -0.0065388 0 2698500 -0.0065388056 -0.0065388056 4.3620755e-07 1.8190755e-06 3.3231722e-06 -3.8336251e-06 -0.0065388056 0 2698600 -0.0065388112 -0.0065388112 4.2784991e-07 1.7910424e-06 3.2724793e-06 -3.779972e-06 -0.0065388112 0 2698700 -0.0065388166 -0.0065388166 4.1971204e-07 1.7637184e-06 3.223066e-06 -3.7276483e-06 -0.0065388166 0 2698800 -0.006538822 -0.006538822 4.1178767e-07 1.7370809e-06 3.1748911e-06 -3.676609e-06 -0.006538822 0 2698900 -0.0065388274 -0.0065388274 4.0407062e-07 1.711108e-06 3.1279148e-06 -3.6268109e-06 -0.0065388274 0 2699000 -0.0065388327 -0.0065388327 3.9655496e-07 1.6857785e-06 3.0820991e-06 -3.5782127e-06 -0.0065388327 0 2699100 -0.0065388379 -0.0065388379 3.8923485e-07 1.6610722e-06 3.037407e-06 -3.5307747e-06 -0.0065388379 0 2699200 -0.0065388431 -0.0065388431 3.8210467e-07 1.6369694e-06 2.9938032e-06 -3.4844586e-06 -0.0065388431 0 2699300 -0.0065388482 -0.0065388482 3.7515891e-07 1.6134512e-06 2.9512535e-06 -3.439228e-06 -0.0065388482 0 2699400 -0.0065388533 -0.0065388533 3.6839223e-07 1.5904995e-06 2.9097249e-06 -3.3950477e-06 -0.0065388533 0 2699500 -0.0065388583 -0.0065388583 3.6179947e-07 1.5680967e-06 2.8691857e-06 -3.351884e-06 -0.0065388583 0 2699600 -0.0065388633 -0.0065388633 3.5537557e-07 1.5462258e-06 2.8296054e-06 -3.3097045e-06 -0.0065388633 0 2699700 -0.0065388682 -0.0065388682 3.4911565e-07 1.5248705e-06 2.7909544e-06 -3.268478e-06 -0.0065388682 0 2699728 -0.0065388696 -0.0065388696 3.473916e-07 1.5189813e-06 2.7802947e-06 -3.2571012e-06 -0.0065388696 0 Loop time of 44.1514 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653727541269 -0.00653886952632 -0.00653886957515 Force two-norm initial, final = 7.1346e-05 6.98766e-06 Force max component initial, final = 6.61276e-05 1.69167e-06 Final line search alpha, max atom move = 1 1.69167e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0967 | 1.0967 | 1.0967 | 0.0 | 2.48 Output | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.05 Modify | 0.010822 | 0.010822 | 0.010822 | 0.0 | 0.02 Other | | 3.35 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2699728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2699728 -0.006534602 -0.006534602 0.0060519903 -0.0024566733 0.00019246804 0.020420176 -0.006534602 0 2699800 -0.0065346361 -0.0065346361 2.6862854e-06 -3.4959194e-05 1.0513868e-05 3.2504182e-05 -0.0065346361 0 2699900 -0.0065346582 -0.0065346582 2.2218873e-06 1.0081989e-05 1.4515624e-05 -1.793195e-05 -0.0065346582 0 2700000 -0.0065346794 -0.0065346794 2.1900093e-06 9.8372865e-06 1.4020269e-05 -1.7287527e-05 -0.0065346794 0 2700100 -0.0065346997 -0.0065346997 2.1564478e-06 9.5382115e-06 1.3588711e-05 -1.6657579e-05 -0.0065346997 0 2700200 -0.0065347192 -0.0065347192 2.1213853e-06 9.2504106e-06 1.3174195e-05 -1.6060449e-05 -0.0065347192 0 2700300 -0.0065347379 -0.0065347379 2.085093e-06 8.9735519e-06 1.2775819e-05 -1.5494092e-05 -0.0065347379 0 2700400 -0.0065347559 -0.0065347559 2.0478141e-06 8.7071704e-06 1.239287e-05 -1.4956598e-05 -0.0065347559 0 2700500 -0.0065347732 -0.0065347732 2.0097657e-06 8.4508224e-06 1.2024667e-05 -1.4446192e-05 -0.0065347732 0 2700600 -0.0065347899 -0.0065347899 1.9711421e-06 8.2040847e-06 1.1670563e-05 -1.3961221e-05 -0.0065347899 0 2700700 -0.006534806 -0.006534806 1.9321162e-06 7.9665537e-06 1.1329944e-05 -1.3500149e-05 -0.006534806 0 2700800 -0.0065348215 -0.0065348215 1.8928418e-06 7.737844e-06 1.1002225e-05 -1.3061544e-05 -0.0065348215 0 2700900 -0.0065348364 -0.0065348364 1.8534556e-06 7.5175881e-06 1.068685e-05 -1.2644071e-05 -0.0065348364 0 2701000 -0.0065348509 -0.0065348509 1.8140784e-06 7.305435e-06 1.0383288e-05 -1.2246488e-05 -0.0065348509 0 2701100 -0.006534865 -0.006534865 1.774817e-06 7.1010495e-06 1.0091036e-05 -1.1867634e-05 -0.006534865 0 2701200 -0.0065348785 -0.0065348785 1.7357654e-06 6.9041117e-06 9.809612e-06 -1.1506428e-05 -0.0065348785 0 2701300 -0.0065348917 -0.0065348917 1.6970058e-06 6.7143159e-06 9.5385586e-06 -1.1161857e-05 -0.0065348917 0 2701400 -0.0065349045 -0.0065349045 1.6586101e-06 6.5313701e-06 9.2774393e-06 -1.0832979e-05 -0.0065349045 0 2701500 -0.0065349169 -0.0065349169 1.6206409e-06 6.3549952e-06 9.0258379e-06 -1.051891e-05 -0.0065349169 0 2701600 -0.006534929 -0.006534929 1.583152e-06 6.1849245e-06 8.7833575e-06 -1.0218826e-05 -0.006534929 0 2701700 -0.0065349407 -0.0065349407 1.5461898e-06 6.0209032e-06 8.5496197e-06 -9.9319534e-06 -0.0065349407 0 2701800 -0.0065349521 -0.0065349521 1.5097936e-06 5.8626874e-06 8.3242633e-06 -9.6575699e-06 -0.0065349521 0 2701900 -0.0065349632 -0.0065349632 1.4739966e-06 5.7100443e-06 8.1069437e-06 -9.3949981e-06 -0.0065349632 0 2702000 -0.0065349741 -0.0065349741 1.4388264e-06 5.5627509e-06 7.8973318e-06 -9.1436036e-06 -0.0065349741 0 2702100 -0.0065349847 -0.0065349847 1.4043055e-06 5.4205941e-06 7.6951135e-06 -8.9027912e-06 -0.0065349847 0 2702200 -0.006534995 -0.006534995 1.370452e-06 5.2833698e-06 7.499989e-06 -8.6720028e-06 -0.006534995 0 2702300 -0.0065350051 -0.0065350051 1.3372801e-06 5.1508831e-06 7.3116716e-06 -8.4507144e-06 -0.0065350051 0 2702400 -0.006535015 -0.006535015 1.3048002e-06 5.022947e-06 7.1298875e-06 -8.238434e-06 -0.006535015 0 2702500 -0.0065350246 -0.0065350246 1.2730196e-06 4.8993831e-06 6.9543753e-06 -8.0346994e-06 -0.0065350246 0 2702600 -0.0065350341 -0.0065350341 1.2419429e-06 4.7800201e-06 6.7848848e-06 -7.8390761e-06 -0.0065350341 0 2702700 -0.0065350433 -0.0065350433 1.211572e-06 4.6646942e-06 6.621177e-06 -7.6511554e-06 -0.0065350433 0 2702800 -0.0065350524 -0.0065350524 1.1819064e-06 4.5532487e-06 6.4630233e-06 -7.4705527e-06 -0.0065350524 0 2702900 -0.0065350612 -0.0065350612 1.1529441e-06 4.4455333e-06 6.3102052e-06 -7.2969061e-06 -0.0065350612 0 2703000 -0.0065350699 -0.0065350699 1.124681e-06 4.3414042e-06 6.1625134e-06 -7.1298745e-06 -0.0065350699 0 2703100 -0.0065350785 -0.0065350785 1.0971116e-06 4.2407235e-06 6.0197481e-06 -6.9691367e-06 -0.0065350785 0 2703200 -0.0065350869 -0.0065350869 1.0702291e-06 4.1433594e-06 5.8817176e-06 -6.8143896e-06 -0.0065350869 0 2703300 -0.0065350951 -0.0065350951 1.0440254e-06 4.0491851e-06 5.7482389e-06 -6.6653477e-06 -0.0065350951 0 2703400 -0.0065351032 -0.0065351032 1.0184917e-06 3.9580796e-06 5.6191364e-06 -6.521741e-06 -0.0065351032 0 2703500 -0.0065351112 -0.0065351112 9.9361792e-07 3.8699265e-06 5.4942423e-06 -6.3833151e-06 -0.0065351112 0 2703600 -0.006535119 -0.006535119 9.6939367e-07 3.7846146e-06 5.3733958e-06 -6.2498294e-06 -0.006535119 0 2703700 -0.0065351267 -0.0065351267 9.4580774e-07 3.7020371e-06 5.2564428e-06 -6.1210566e-06 -0.0065351267 0 2703800 -0.0065351342 -0.0065351342 9.2284846e-07 3.6220914e-06 5.1432357e-06 -5.9967817e-06 -0.0065351342 0 2703900 -0.0065351417 -0.0065351417 9.0050374e-07 3.5446795e-06 5.0336333e-06 -5.8768015e-06 -0.0065351417 0 2704000 -0.006535149 -0.006535149 8.7876118e-07 3.4697071e-06 4.9275e-06 -5.7609236e-06 -0.006535149 0 2704100 -0.0065351562 -0.0065351562 8.5760811e-07 3.397084e-06 4.8247061e-06 -5.6489658e-06 -0.0065351562 0 2704200 -0.0065351634 -0.0065351634 8.3703168e-07 3.3267235e-06 4.7251271e-06 -5.5407555e-06 -0.0065351634 0 2704300 -0.0065351704 -0.0065351704 8.170189e-07 3.2585423e-06 4.6286436e-06 -5.4361293e-06 -0.0065351704 0 2704400 -0.0065351773 -0.0065351773 7.9755674e-07 3.1924608e-06 4.5351414e-06 -5.334932e-06 -0.0065351773 0 2704500 -0.0065351841 -0.0065351841 7.786321e-07 3.1284023e-06 4.4445106e-06 -5.2370167e-06 -0.0065351841 0 2704600 -0.0065351908 -0.0065351908 7.602319e-07 3.0662934e-06 4.3566461e-06 -5.1422438e-06 -0.0065351908 0 2704700 -0.0065351975 -0.0065351975 7.4234314e-07 3.0060635e-06 4.2714468e-06 -5.0504809e-06 -0.0065351975 0 2704800 -0.006535204 -0.006535204 7.2495286e-07 2.9476448e-06 4.1888159e-06 -4.9616022e-06 -0.006535204 0 2704893 -0.00653521 -0.00653521 7.0938306e-07 2.8954434e-06 4.114984e-06 -4.8822782e-06 -0.00653521 0 Loop time of 22.9862 on 1 procs for 5165 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653460199817 -0.00653520999114 -0.00653520999114 Force two-norm initial, final = 5.66077e-05 8.02033e-06 Force max component initial, final = 5.40533e-05 1.8384e-06 Final line search alpha, max atom move = 0.5 9.19202e-07 Iterations, force evaluations = 5165 5166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.758 | 20.758 | 20.758 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60286 | 0.60286 | 0.60286 | 0.0 | 2.62 Output | 0.042453 | 0.042453 | 0.042453 | 0.0 | 0.18 Modify | 0.046534 | 0.046534 | 0.046534 | 0.0 | 0.20 Other | | 1.536 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2704893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2704893 -0.0065316208 -0.0065316208 0.0051475542 -0.0022246556 0.00016824645 0.017499072 -0.0065316208 0 2704900 -0.0065316314 -0.0065316314 0.0018878173 -0.0024681491 -0.00086856006 0.0090001609 -0.0065316314 0 2705000 -0.0065316579 -0.0065316579 2.4328813e-06 8.1227258e-06 1.5032228e-05 -1.585631e-05 -0.0065316579 0 2705100 -0.0065316795 -0.0065316795 2.3782007e-06 1.1397089e-05 1.368018e-05 -1.7942666e-05 -0.0065316795 0 2705200 -0.0065317003 -0.0065317003 2.3369407e-06 1.1056461e-05 1.3255671e-05 -1.730131e-05 -0.0065317003 0 2705300 -0.0065317203 -0.0065317203 2.2945834e-06 1.0722575e-05 1.2853212e-05 -1.6692037e-05 -0.0065317203 0 2705400 -0.0065317395 -0.0065317395 2.2513698e-06 1.0401542e-05 1.2466455e-05 -1.6113888e-05 -0.0065317395 0 2705500 -0.0065317579 -0.0065317579 2.2075206e-06 1.0092818e-05 1.2094688e-05 -1.5564944e-05 -0.0065317579 0 2705600 -0.0065317757 -0.0065317757 2.1632326e-06 9.7958687e-06 1.1737247e-05 -1.5043418e-05 -0.0065317757 0 2705700 -0.0065317929 -0.0065317929 2.1186806e-06 9.5101854e-06 1.1393504e-05 -1.4547648e-05 -0.0065317929 0 2705800 -0.0065318095 -0.0065318095 2.0740193e-06 9.2352843e-06 1.106286e-05 -1.4076086e-05 -0.0065318095 0 2705900 -0.0065318256 -0.0065318256 2.0293858e-06 8.9707042e-06 1.0744745e-05 -1.3627291e-05 -0.0065318256 0 2706000 -0.0065318411 -0.0065318411 1.9849006e-06 8.7160057e-06 1.0438617e-05 -1.3199921e-05 -0.0065318411 0 2706100 -0.0065318561 -0.0065318561 1.9406697e-06 8.4707701e-06 1.0143961e-05 -1.2792722e-05 -0.0065318561 0 2706200 -0.0065318707 -0.0065318707 1.8967859e-06 8.2345983e-06 9.8602845e-06 -1.2404525e-05 -0.0065318707 0 2706300 -0.0065318848 -0.0065318848 1.85333e-06 8.0071095e-06 9.5871208e-06 -1.203424e-05 -0.0065318848 0 2706400 -0.0065318985 -0.0065318985 1.810372e-06 7.7879406e-06 9.324024e-06 -1.1680848e-05 -0.0065318985 0 2706500 -0.0065319119 -0.0065319119 1.7679724e-06 7.5767454e-06 9.0705691e-06 -1.1343397e-05 -0.0065319119 0 2706600 -0.0065319248 -0.0065319248 1.7261827e-06 7.3731933e-06 8.8263514e-06 -1.1020997e-05 -0.0065319248 0 2706700 -0.0065319375 -0.0065319375 1.6850468e-06 7.1769688e-06 8.5909848e-06 -1.0712813e-05 -0.0065319375 0 2706800 -0.0065319498 -0.0065319498 1.6446013e-06 6.9877709e-06 8.3641012e-06 -1.0418068e-05 -0.0065319498 0 2706900 -0.0065319618 -0.0065319618 1.6048768e-06 6.8053119e-06 8.1453494e-06 -1.0136031e-05 -0.0065319618 0 2707000 -0.0065319734 -0.0065319734 1.565898e-06 6.6293173e-06 7.9343942e-06 -9.8660176e-06 -0.0065319734 0 2707100 -0.0065319849 -0.0065319849 1.5276845e-06 6.4595247e-06 7.7309158e-06 -9.607387e-06 -0.0065319849 0 2707200 -0.006531996 -0.006531996 1.4902515e-06 6.2956834e-06 7.5346088e-06 -9.3595376e-06 -0.006531996 0 2707300 -0.0065320069 -0.0065320069 1.4536103e-06 6.137554e-06 7.3451817e-06 -9.121905e-06 -0.0065320069 0 2707400 -0.0065320176 -0.0065320176 1.4177682e-06 5.9849075e-06 7.1623561e-06 -8.8939591e-06 -0.0065320176 0 2707500 -0.006532028 -0.006532028 1.3827296e-06 5.8375251e-06 6.9858659e-06 -8.6752021e-06 -0.006532028 0 2707600 -0.0065320382 -0.0065320382 1.3484962e-06 5.6951974e-06 6.815457e-06 -8.4651659e-06 -0.0065320382 0 2707700 -0.0065320482 -0.0065320482 1.3150668e-06 5.5577244e-06 6.6508866e-06 -8.2634107e-06 -0.0065320482 0 2707800 -0.006532058 -0.006532058 1.2824383e-06 5.4249147e-06 6.4919224e-06 -8.0695222e-06 -0.006532058 0 2707900 -0.0065320676 -0.0065320676 1.2506056e-06 5.296585e-06 6.3383424e-06 -7.8831107e-06 -0.0065320676 0 2708000 -0.0065320771 -0.0065320771 1.2195618e-06 5.1725602e-06 6.1899346e-06 -7.7038093e-06 -0.0065320771 0 2708100 -0.0065320863 -0.0065320863 1.1892988e-06 5.0526726e-06 6.0464957e-06 -7.531272e-06 -0.0065320863 0 2708200 -0.0065320954 -0.0065320954 1.1598069e-06 4.9367617e-06 5.9078317e-06 -7.3651727e-06 -0.0065320954 0 2708300 -0.0065321044 -0.0065321044 1.1310755e-06 4.8246738e-06 5.7737567e-06 -7.205204e-06 -0.0065321044 0 2708400 -0.0065321132 -0.0065321132 1.103093e-06 4.7162617e-06 5.6440929e-06 -7.0510755e-06 -0.0065321132 0 2708500 -0.0065321218 -0.0065321218 1.0758472e-06 4.6113847e-06 5.5186702e-06 -6.9025134e-06 -0.0065321218 0 2708600 -0.0065321303 -0.0065321303 1.0493248e-06 4.5099076e-06 5.3973256e-06 -6.7592588e-06 -0.0065321303 0 2708700 -0.0065321387 -0.0065321387 1.0235124e-06 4.4117014e-06 5.279903e-06 -6.6210672e-06 -0.0065321387 0 2708800 -0.0065321469 -0.0065321469 9.9839596e-07 4.316642e-06 5.1662532e-06 -6.4877074e-06 -0.0065321469 0 2708900 -0.006532155 -0.006532155 9.7396112e-07 4.2246109e-06 5.0562331e-06 -6.3589606e-06 -0.006532155 0 2709000 -0.006532163 -0.006532163 9.5019327e-07 4.1354942e-06 4.9497055e-06 -6.2346199e-06 -0.006532163 0 2709100 -0.0065321709 -0.0065321709 9.2707759e-07 4.049183e-06 4.8465391e-06 -6.1144894e-06 -0.0065321709 0 2709200 -0.0065321786 -0.0065321786 9.0459915e-07 3.9655728e-06 4.746608e-06 -5.9983834e-06 -0.0065321786 0 2709300 -0.0065321863 -0.0065321863 8.8274296e-07 3.8845633e-06 4.6497917e-06 -5.8861261e-06 -0.0065321863 0 2709400 -0.0065321938 -0.0065321938 8.6149401e-07 3.8060584e-06 4.5559745e-06 -5.7775508e-06 -0.0065321938 0 2709500 -0.0065322013 -0.0065322013 8.4083731e-07 3.7299659e-06 4.4650455e-06 -5.6724994e-06 -0.0065322013 0 2709600 -0.0065322086 -0.0065322086 8.2075798e-07 3.6561974e-06 4.3768984e-06 -5.5708219e-06 -0.0065322086 0 2709700 -0.0065322159 -0.0065322159 8.0124121e-07 3.5846682e-06 4.2914312e-06 -5.4723757e-06 -0.0065322159 0 2709800 -0.006532223 -0.006532223 7.8227237e-07 3.5152968e-06 4.2085462e-06 -5.3770258e-06 -0.006532223 0 2709900 -0.0065322301 -0.0065322301 7.6383696e-07 3.448005e-06 4.1281494e-06 -5.2846436e-06 -0.0065322301 0 2710000 -0.0065322371 -0.0065322371 7.4592068e-07 3.382718e-06 4.0501509e-06 -5.1951069e-06 -0.0065322371 0 2710100 -0.006532244 -0.006532244 7.2850944e-07 3.3193638e-06 3.9744643e-06 -5.1082998e-06 -0.006532244 0 2710200 -0.0065322508 -0.0065322508 7.1158939e-07 3.2578732e-06 3.9010067e-06 -5.0241117e-06 -0.0065322508 0 2710300 -0.0065322575 -0.0065322575 6.9514692e-07 3.19818e-06 3.8296983e-06 -4.9424376e-06 -0.0065322575 0 2710400 -0.0065322642 -0.0065322642 6.7916863e-07 3.1402204e-06 3.7604629e-06 -4.8631774e-06 -0.0065322642 0 2710500 -0.0065322708 -0.0065322708 6.6364145e-07 3.0839333e-06 3.693227e-06 -4.7862359e-06 -0.0065322708 0 2710600 -0.0065322773 -0.0065322773 6.4855252e-07 3.0292598e-06 3.62792e-06 -4.7115222e-06 -0.0065322773 0 2710700 -0.0065322837 -0.0065322837 6.3388929e-07 2.9761434e-06 3.5644745e-06 -4.63895e-06 -0.0065322837 0 2710800 -0.0065322901 -0.0065322901 6.1963947e-07 2.92453e-06 3.5028252e-06 -4.5684368e-06 -0.0065322901 0 2710900 -0.0065322964 -0.0065322964 6.0579108e-07 2.8743674e-06 3.4429096e-06 -4.4999038e-06 -0.0065322964 0 2711000 -0.0065323026 -0.0065323026 5.9233241e-07 2.8256054e-06 3.3846679e-06 -4.4332761e-06 -0.0065323026 0 2711100 -0.0065323088 -0.0065323088 5.7925202e-07 2.778196e-06 3.3280422e-06 -4.3684821e-06 -0.0065323088 0 2711200 -0.0065323149 -0.0065323149 5.6653878e-07 2.7320926e-06 3.272977e-06 -4.3054533e-06 -0.0065323149 0 2711300 -0.0065323209 -0.0065323209 5.5418183e-07 2.6872509e-06 3.2194191e-06 -4.2441245e-06 -0.0065323209 0 2711400 -0.0065323269 -0.0065323269 5.4217061e-07 2.643628e-06 3.1673171e-06 -4.1844333e-06 -0.0065323269 0 2711500 -0.0065323329 -0.0065323329 5.3049482e-07 2.6011827e-06 3.1166218e-06 -4.1263201e-06 -0.0065323329 0 2711600 -0.0065323387 -0.0065323387 5.1914445e-07 2.5598754e-06 3.0672858e-06 -4.0697279e-06 -0.0065323387 0 2711700 -0.0065323445 -0.0065323445 5.0810977e-07 2.519668e-06 3.0192633e-06 -4.0146021e-06 -0.0065323445 0 2711800 -0.0065323503 -0.0065323503 4.973813e-07 2.4805238e-06 2.9725106e-06 -3.9608905e-06 -0.0065323503 0 2711900 -0.006532356 -0.006532356 4.8694985e-07 2.4424075e-06 2.9269855e-06 -3.9085434e-06 -0.006532356 0 2712000 -0.0065323617 -0.0065323617 4.7680648e-07 2.4052851e-06 2.8826472e-06 -3.8575129e-06 -0.0065323617 0 2712100 -0.0065323673 -0.0065323673 4.6694249e-07 2.3691239e-06 2.8394567e-06 -3.8077532e-06 -0.0065323673 0 2712200 -0.0065323728 -0.0065323728 4.5734948e-07 2.3338926e-06 2.7973763e-06 -3.7592205e-06 -0.0065323728 0 2712300 -0.0065323783 -0.0065323783 4.4801924e-07 2.2995607e-06 2.7563699e-06 -3.7118729e-06 -0.0065323783 0 2712400 -0.0065323838 -0.0065323838 4.3894385e-07 2.2660991e-06 2.7164025e-06 -3.66567e-06 -0.0065323838 0 2712500 -0.0065323892 -0.0065323892 4.301156e-07 2.2334796e-06 2.6774405e-06 -3.6205734e-06 -0.0065323892 0 2712600 -0.0065323945 -0.0065323945 4.2152701e-07 2.2016753e-06 2.6394517e-06 -3.576546e-06 -0.0065323945 0 2712700 -0.0065323998 -0.0065323998 4.1317082e-07 2.17066e-06 2.6024047e-06 -3.5335523e-06 -0.0065323998 0 2712800 -0.0065324051 -0.0065324051 4.0504004e-07 2.1404087e-06 2.5662696e-06 -3.4915582e-06 -0.0065324051 0 2712900 -0.0065324103 -0.0065324103 3.9712781e-07 2.1108971e-06 2.5310175e-06 -3.4505311e-06 -0.0065324103 0 2713000 -0.0065324155 -0.0065324155 3.8942755e-07 2.0821018e-06 2.4966205e-06 -3.4104396e-06 -0.0065324155 0 2713100 -0.0065324206 -0.0065324206 3.8193285e-07 2.0540005e-06 2.4630517e-06 -3.3712536e-06 -0.0065324206 0 2713200 -0.0065324257 -0.0065324257 3.7463751e-07 2.0265714e-06 2.4302852e-06 -3.332944e-06 -0.0065324257 0 2713300 -0.0065324308 -0.0065324308 3.6753552e-07 1.9997936e-06 2.3982961e-06 -3.2954832e-06 -0.0065324308 0 2713400 -0.0065324358 -0.0065324358 3.6062103e-07 1.973647e-06 2.3670603e-06 -3.2588442e-06 -0.0065324358 0 2713500 -0.0065324408 -0.0065324408 3.5388843e-07 1.9481122e-06 2.3365547e-06 -3.2230015e-06 -0.0065324408 0 2713600 -0.0065324457 -0.0065324457 3.4733224e-07 1.9231704e-06 2.3067567e-06 -3.1879304e-06 -0.0065324457 0 2713700 -0.0065324506 -0.0065324506 3.4094715e-07 1.8988035e-06 2.2776449e-06 -3.153607e-06 -0.0065324506 0 2713800 -0.0065324555 -0.0065324555 3.3472805e-07 1.8749941e-06 2.2491985e-06 -3.1200085e-06 -0.0065324555 0 2713900 -0.0065324603 -0.0065324603 3.2866996e-07 1.8517254e-06 2.2213973e-06 -3.0871128e-06 -0.0065324603 0 2714000 -0.0065324651 -0.0065324651 3.2276807e-07 1.8289812e-06 2.1942219e-06 -3.0548989e-06 -0.0065324651 0 2714100 -0.0065324698 -0.0065324698 3.1701774e-07 1.8067458e-06 2.1676537e-06 -3.0233462e-06 -0.0065324698 0 2714200 -0.0065324745 -0.0065324745 3.1141443e-07 1.785004e-06 2.1416745e-06 -2.9924353e-06 -0.0065324745 0 2714300 -0.0065324792 -0.0065324792 3.0595378e-07 1.7637413e-06 2.116267e-06 -2.962147e-06 -0.0065324792 0 2714400 -0.0065324838 -0.0065324838 3.0063155e-07 1.7429436e-06 2.0914144e-06 -2.9324633e-06 -0.0065324838 0 2714500 -0.0065324885 -0.0065324885 2.9544366e-07 1.7225972e-06 2.0671004e-06 -2.9033666e-06 -0.0065324885 0 2714600 -0.006532493 -0.006532493 2.9038614e-07 1.702689e-06 2.0433092e-06 -2.8748398e-06 -0.006532493 0 2714700 -0.0065324976 -0.0065324976 2.8545515e-07 1.6832064e-06 2.0200259e-06 -2.8468668e-06 -0.0065324976 0 2714800 -0.0065325021 -0.0065325021 2.8064696e-07 1.664137e-06 1.9972356e-06 -2.8194317e-06 -0.0065325021 0 2714893 -0.0065325062 -0.0065325062 2.762824e-07 1.646763e-06 1.9764708e-06 -2.7943866e-06 -0.0065325062 0 Loop time of 44.9041 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653162076645 -0.00653250620221 -0.00653250624685 Force two-norm initial, final = 4.91844e-05 6.6813e-06 Force max component initial, final = 4.63403e-05 1.44948e-06 Final line search alpha, max atom move = 1 1.44948e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.464 | 40.464 | 40.464 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0231 | 1.0231 | 1.0231 | 0.0 | 2.28 Output | 0.024606 | 0.024606 | 0.024606 | 0.0 | 0.05 Modify | 0.088348 | 0.088348 | 0.088348 | 0.0 | 0.20 Other | | 3.304 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2714893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2714893 -0.0065295425 -0.0065295425 0.0043365814 -0.0014668143 0.00020537699 0.014271181 -0.0065295425 0 2714900 -0.0065295494 -0.0065295494 0.0015919757 -0.0018270549 -0.00071312139 0.0073161035 -0.0065295494 0 2715000 -0.0065295649 -0.0065295649 2.1618724e-06 6.1837776e-06 9.8789731e-06 -9.5771334e-06 -0.0065295649 0 2715100 -0.0065295774 -0.0065295774 2.1012506e-06 8.5908333e-06 9.1376675e-06 -1.1424749e-05 -0.0065295774 0 2715200 -0.0065295895 -0.0065295895 2.0523947e-06 8.3510663e-06 8.8740267e-06 -1.1067909e-05 -0.0065295895 0 2715300 -0.0065296012 -0.0065296012 2.0041113e-06 8.1155985e-06 8.6237915e-06 -1.0727056e-05 -0.0065296012 0 2715400 -0.0065296125 -0.0065296125 1.9564614e-06 7.8887364e-06 8.3827459e-06 -1.0402098e-05 -0.0065296125 0 2715500 -0.0065296235 -0.0065296235 1.9095014e-06 7.6701373e-06 8.150499e-06 -1.0092132e-05 -0.0065296235 0 2715600 -0.0065296343 -0.0065296343 1.8632791e-06 7.4594624e-06 7.9266886e-06 -9.7963137e-06 -0.0065296343 0 2715700 -0.0065296447 -0.0065296447 1.8178348e-06 7.2563882e-06 7.710969e-06 -9.513853e-06 -0.0065296447 0 2715800 -0.0065296548 -0.0065296548 1.7732018e-06 7.0606058e-06 7.5030098e-06 -9.2440104e-06 -0.0065296548 0 2715900 -0.0065296646 -0.0065296646 1.7294073e-06 6.8718198e-06 7.3024956e-06 -8.9860935e-06 -0.0065296646 0 2716000 -0.0065296742 -0.0065296742 1.6864731e-06 6.689748e-06 7.1091248e-06 -8.7394535e-06 -0.0065296742 0 2716100 -0.0065296836 -0.0065296836 1.6444159e-06 6.5141205e-06 6.9226095e-06 -8.5034824e-06 -0.0065296836 0 2716200 -0.0065296928 -0.0065296928 1.6032479e-06 6.3446794e-06 6.7426742e-06 -8.2776098e-06 -0.0065296928 0 2716300 -0.0065297017 -0.0065297017 1.5629778e-06 6.1811781e-06 6.5690557e-06 -8.0613004e-06 -0.0065297017 0 2716400 -0.0065297104 -0.0065297104 1.5236102e-06 6.0233805e-06 6.4015022e-06 -7.8540521e-06 -0.0065297104 0 2716500 -0.006529719 -0.006529719 1.485147e-06 5.8710608e-06 6.239773e-06 -7.6553928e-06 -0.006529719 0 2716600 -0.0065297273 -0.0065297273 1.4475872e-06 5.7240032e-06 6.0836378e-06 -7.4648794e-06 -0.0065297273 0 2716700 -0.0065297355 -0.0065297355 1.4109274e-06 5.582001e-06 5.9328761e-06 -7.2820949e-06 -0.0065297355 0 2716800 -0.0065297435 -0.0065297435 1.375162e-06 5.4448561e-06 5.7872771e-06 -7.1066473e-06 -0.0065297435 0 2716900 -0.0065297514 -0.0065297514 1.3402835e-06 5.3123794e-06 5.646639e-06 -6.9381678e-06 -0.0065297514 0 2717000 -0.0065297592 -0.0065297592 1.306283e-06 5.1843894e-06 5.5107686e-06 -6.776309e-06 -0.0065297592 0 2717100 -0.0065297667 -0.0065297667 1.2731498e-06 5.0607124e-06 5.3794808e-06 -6.6207438e-06 -0.0065297667 0 2717200 -0.0065297742 -0.0065297742 1.2408723e-06 4.9411821e-06 5.2525986e-06 -6.4711639e-06 -0.0065297742 0 2717300 -0.0065297815 -0.0065297815 1.2094376e-06 4.8256393e-06 5.1299523e-06 -6.3272788e-06 -0.0065297815 0 2717400 -0.0065297887 -0.0065297887 1.1788321e-06 4.7139311e-06 5.0113793e-06 -6.1888141e-06 -0.0065297887 0 2717500 -0.0065297958 -0.0065297958 1.1490414e-06 4.6059114e-06 4.8967239e-06 -6.0555112e-06 -0.0065297958 0 2717600 -0.0065298028 -0.0065298028 1.1200504e-06 4.50144e-06 4.7858371e-06 -5.927126e-06 -0.0065298028 0 2717700 -0.0065298096 -0.0065298096 1.0918435e-06 4.4003825e-06 4.6785757e-06 -5.8034277e-06 -0.0065298096 0 2717800 -0.0065298164 -0.0065298164 1.0644048e-06 4.3026101e-06 4.5748028e-06 -5.6841984e-06 -0.0065298164 0 2717900 -0.0065298231 -0.0065298231 1.0377181e-06 4.2079993e-06 4.4743869e-06 -5.5692319e-06 -0.0065298231 0 2718000 -0.0065298296 -0.0065298296 1.0117668e-06 4.1164316e-06 4.3772021e-06 -5.4583333e-06 -0.0065298296 0 2718100 -0.0065298361 -0.0065298361 9.8653429e-07 4.0277935e-06 4.2831277e-06 -5.3513183e-06 -0.0065298361 0 2718200 -0.0065298425 -0.0065298425 9.6200384e-07 3.941976e-06 4.1920477e-06 -5.2480122e-06 -0.0065298425 0 2718300 -0.0065298488 -0.0065298488 9.3815869e-07 3.8588747e-06 4.1038511e-06 -5.1482497e-06 -0.0065298488 0 2718400 -0.006529855 -0.006529855 9.1498209e-07 3.7783892e-06 4.0184313e-06 -5.0518742e-06 -0.006529855 0 2718500 -0.0065298612 -0.0065298612 8.9245738e-07 3.7004234e-06 3.9356859e-06 -4.9587371e-06 -0.0065298612 0 2718600 -0.0065298673 -0.0065298673 8.7056799e-07 3.6248848e-06 3.8555169e-06 -4.8686978e-06 -0.0065298673 0 2718700 -0.0065298733 -0.0065298733 8.492975e-07 3.5516849e-06 3.7778301e-06 -4.7816225e-06 -0.0065298733 0 2718800 -0.0065298792 -0.0065298792 8.2862968e-07 3.4807386e-06 3.702535e-06 -4.6973846e-06 -0.0065298792 0 2718900 -0.0065298851 -0.0065298851 8.0854848e-07 3.4119642e-06 3.6295449e-06 -4.6158636e-06 -0.0065298851 0 2719000 -0.0065298908 -0.0065298908 7.8903808e-07 3.3452832e-06 3.5587764e-06 -4.5369454e-06 -0.0065298908 0 2719100 -0.0065298966 -0.0065298966 7.700829e-07 3.2806204e-06 3.4901496e-06 -4.4605212e-06 -0.0065298966 0 2719200 -0.0065299022 -0.0065299022 7.5166764e-07 3.2179033e-06 3.4235875e-06 -4.3864879e-06 -0.0065299022 0 2719300 -0.0065299079 -0.0065299079 7.3377726e-07 3.1570626e-06 3.3590164e-06 -4.3147472e-06 -0.0065299079 0 2719400 -0.0065299134 -0.0065299134 7.1639699e-07 3.0980314e-06 3.2963654e-06 -4.2452058e-06 -0.0065299134 0 2719500 -0.0065299189 -0.0065299189 6.9951238e-07 3.0407456e-06 3.2355663e-06 -4.1777748e-06 -0.0065299189 0 2719600 -0.0065299243 -0.0065299243 6.8310928e-07 2.9851436e-06 3.1765537e-06 -4.1123695e-06 -0.0065299243 0 2719700 -0.0065299297 -0.0065299297 6.6717384e-07 2.9311661e-06 3.1192648e-06 -4.0489094e-06 -0.0065299297 0 2719800 -0.0065299351 -0.0065299351 6.5169253e-07 2.8787563e-06 3.063639e-06 -3.9873177e-06 -0.0065299351 0 2719900 -0.0065299403 -0.0065299403 6.3665212e-07 2.8278592e-06 3.0096183e-06 -3.9275212e-06 -0.0065299403 0 2720000 -0.0065299456 -0.0065299456 6.2203971e-07 2.7784225e-06 2.9571468e-06 -3.8694502e-06 -0.0065299456 0 2720100 -0.0065299508 -0.0065299508 6.0784271e-07 2.7303954e-06 2.9061709e-06 -3.8130381e-06 -0.0065299508 0 2720200 -0.0065299559 -0.0065299559 5.9404886e-07 2.6837293e-06 2.8566387e-06 -3.7582214e-06 -0.0065299559 0 2720300 -0.006529961 -0.006529961 5.8064621e-07 2.6383774e-06 2.8085008e-06 -3.7049396e-06 -0.006529961 0 2720400 -0.006529966 -0.006529966 5.6762309e-07 2.5942947e-06 2.7617093e-06 -3.6531348e-06 -0.006529966 0 2720500 -0.006529971 -0.006529971 5.5496819e-07 2.551438e-06 2.7162183e-06 -3.6027518e-06 -0.006529971 0 2720600 -0.006529976 -0.006529976 5.4267048e-07 2.5097656e-06 2.6719836e-06 -3.5537377e-06 -0.006529976 0 2720700 -0.0065299809 -0.0065299809 5.3071923e-07 2.4692373e-06 2.6289627e-06 -3.5060422e-06 -0.0065299809 0 2720800 -0.0065299858 -0.0065299858 5.1910402e-07 2.4298146e-06 2.5871145e-06 -3.4596171e-06 -0.0065299858 0 2720900 -0.0065299906 -0.0065299906 5.0781471e-07 2.3914605e-06 2.5463999e-06 -3.4144162e-06 -0.0065299906 0 2721000 -0.0065299954 -0.0065299954 4.9684147e-07 2.3541391e-06 2.5067807e-06 -3.3703954e-06 -0.0065299954 0 2721100 -0.0065300002 -0.0065300002 4.8617472e-07 2.3178161e-06 2.4682206e-06 -3.3275126e-06 -0.0065300002 0 2721200 -0.0065300049 -0.0065300049 4.7580519e-07 2.2824584e-06 2.4306844e-06 -3.2857272e-06 -0.0065300049 0 2721300 -0.0065300096 -0.0065300096 4.6572385e-07 2.248034e-06 2.3941383e-06 -3.2450008e-06 -0.0065300096 0 2721400 -0.0065300142 -0.0065300142 4.5592198e-07 2.2145124e-06 2.3585497e-06 -3.2052961e-06 -0.0065300142 0 2721500 -0.0065300188 -0.0065300188 4.4639107e-07 2.1818638e-06 2.3238872e-06 -3.1665778e-06 -0.0065300188 0 2721600 -0.0065300234 -0.0065300234 4.3712289e-07 2.1500599e-06 2.2901206e-06 -3.1288118e-06 -0.0065300234 0 2721700 -0.006530028 -0.006530028 4.2810946e-07 2.1190731e-06 2.2572209e-06 -3.0919656e-06 -0.006530028 0 2721800 -0.0065300325 -0.0065300325 4.1934304e-07 2.0888771e-06 2.2251599e-06 -3.0560079e-06 -0.0065300325 0 2721900 -0.0065300369 -0.0065300369 4.1081611e-07 2.0594463e-06 2.1939106e-06 -3.0209086e-06 -0.0065300369 0 2722000 -0.0065300414 -0.0065300414 4.0252141e-07 2.0307563e-06 2.1634471e-06 -2.9866392e-06 -0.0065300414 0 2722100 -0.0065300458 -0.0065300458 3.9445187e-07 2.0027834e-06 2.1337441e-06 -2.9531719e-06 -0.0065300458 0 2722200 -0.0065300502 -0.0065300502 3.8660066e-07 1.9755046e-06 2.1047776e-06 -2.9204802e-06 -0.0065300502 0 2722300 -0.0065300545 -0.0065300545 3.7896114e-07 1.9488982e-06 2.0765241e-06 -2.8885389e-06 -0.0065300545 0 2722400 -0.0065300589 -0.0065300589 3.7152692e-07 1.9229428e-06 2.0489613e-06 -2.8573234e-06 -0.0065300589 0 2722500 -0.0065300632 -0.0065300632 3.6429175e-07 1.8976181e-06 2.0220674e-06 -2.8268103e-06 -0.0065300632 0 2722600 -0.0065300674 -0.0065300674 3.5724962e-07 1.8729043e-06 1.9958216e-06 -2.796977e-06 -0.0065300674 0 2722700 -0.0065300717 -0.0065300717 3.5039468e-07 1.8487824e-06 1.9702036e-06 -2.7678019e-06 -0.0065300717 0 2722800 -0.0065300759 -0.0065300759 3.437213e-07 1.8252341e-06 1.9451941e-06 -2.7392642e-06 -0.0065300759 0 2722900 -0.00653008 -0.00653008 3.37224e-07 1.8022417e-06 1.9207742e-06 -2.7113439e-06 -0.00653008 0 2723000 -0.0065300842 -0.0065300842 3.3089747e-07 1.7797881e-06 1.896926e-06 -2.6840216e-06 -0.0065300842 0 2723100 -0.0065300883 -0.0065300883 3.2473657e-07 1.7578569e-06 1.8736318e-06 -2.6572789e-06 -0.0065300883 0 2723200 -0.0065300924 -0.0065300924 3.1873633e-07 1.7364321e-06 1.8508749e-06 -2.631098e-06 -0.0065300924 0 2723300 -0.0065300965 -0.0065300965 3.1289194e-07 1.7154985e-06 1.828639e-06 -2.6054617e-06 -0.0065300965 0 2723400 -0.0065301005 -0.0065301005 3.0719874e-07 1.6950413e-06 1.8069084e-06 -2.5803534e-06 -0.0065301005 0 2723500 -0.0065301045 -0.0065301045 3.016522e-07 1.6750461e-06 1.7856679e-06 -2.5557574e-06 -0.0065301045 0 2723600 -0.0065301085 -0.0065301085 2.9624796e-07 1.6554991e-06 1.764903e-06 -2.5316582e-06 -0.0065301085 0 2723700 -0.0065301125 -0.0065301125 2.9098179e-07 1.6363871e-06 1.7445994e-06 -2.5080412e-06 -0.0065301125 0 2723800 -0.0065301164 -0.0065301164 2.8584959e-07 1.6176972e-06 1.7247437e-06 -2.484892e-06 -0.0065301164 0 2723900 -0.0065301204 -0.0065301204 2.8084739e-07 1.5994168e-06 1.7053224e-06 -2.4621971e-06 -0.0065301204 0 2724000 -0.0065301243 -0.0065301243 2.7597134e-07 1.5815342e-06 1.6863231e-06 -2.4399432e-06 -0.0065301243 0 2724100 -0.0065301281 -0.0065301281 2.7121773e-07 1.5640375e-06 1.6677332e-06 -2.4181176e-06 -0.0065301281 0 2724200 -0.006530132 -0.006530132 2.6658295e-07 1.5469158e-06 1.6495411e-06 -2.396708e-06 -0.006530132 0 2724300 -0.0065301358 -0.0065301358 2.6206353e-07 1.530158e-06 1.6317352e-06 -2.3757026e-06 -0.0065301358 0 2724400 -0.0065301396 -0.0065301396 2.5765607e-07 1.5137538e-06 1.6143043e-06 -2.3550899e-06 -0.0065301396 0 2724500 -0.0065301434 -0.0065301434 2.5335733e-07 1.4976931e-06 1.5972379e-06 -2.334859e-06 -0.0065301434 0 2724600 -0.0065301472 -0.0065301472 2.4916411e-07 1.481966e-06 1.5805254e-06 -2.3149991e-06 -0.0065301472 0 2724700 -0.0065301509 -0.0065301509 2.4507336e-07 1.4665632e-06 1.564157e-06 -2.2955001e-06 -0.0065301509 0 2724800 -0.0065301546 -0.0065301546 2.4108212e-07 1.4514755e-06 1.5481229e-06 -2.276352e-06 -0.0065301546 0 2724893 -0.006530158 -0.006530158 2.3745705e-07 1.437719e-06 1.533503e-06 -2.2588508e-06 -0.006530158 0 Loop time of 46.7382 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652954254858 -0.00653015800756 -0.00653015804441 Force two-norm initial, final = 3.97419e-05 6.07083e-06 Force max component initial, final = 3.78069e-05 1.20729e-06 Final line search alpha, max atom move = 1 1.20729e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.252 | 42.252 | 42.252 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92436 | 0.92436 | 0.92436 | 0.0 | 1.98 Output | 0.040038 | 0.040038 | 0.040038 | 0.0 | 0.09 Modify | 0.051961 | 0.051961 | 0.051961 | 0.0 | 0.11 Other | | 3.469 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2724893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2724893 -0.0065281595 -0.0065281595 0.0029622687 -0.0013735204 0.00015558539 0.010104741 -0.0065281595 0 2724900 -0.0065281631 -0.0065281631 0.0010891111 -0.0014763962 -0.00046232976 0.0052060592 -0.0065281631 0 2725000 -0.0065281727 -0.0065281727 1.8228277e-06 4.6779164e-06 7.3187478e-06 -6.528181e-06 -0.0065281727 0 2725100 -0.0065281808 -0.0065281808 1.7700028e-06 6.6780294e-06 6.5271673e-06 -7.8951884e-06 -0.0065281808 0 2725200 -0.0065281886 -0.0065281886 1.7257683e-06 6.5023376e-06 6.3482279e-06 -7.6732608e-06 -0.0065281886 0 2725300 -0.0065281963 -0.0065281963 1.6824608e-06 6.3288792e-06 6.1789721e-06 -7.460469e-06 -0.0065281963 0 2725400 -0.0065282038 -0.0065282038 1.6400865e-06 6.1615058e-06 6.0156681e-06 -7.2569144e-06 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2.5366304e-07 1.4057623e-06 1.3732706e-06 -2.0180438e-06 -0.0065285751 0 2733800 -0.0065285783 -0.0065285783 2.4937667e-07 1.3908457e-06 1.358703e-06 -2.0014186e-06 -0.0065285783 0 2733900 -0.0065285815 -0.0065285815 2.4519584e-07 1.3762478e-06 1.3444465e-06 -1.9851067e-06 -0.0065285815 0 2734000 -0.0065285847 -0.0065285847 2.4111752e-07 1.3619594e-06 1.3304923e-06 -1.9690991e-06 -0.0065285847 0 2734100 -0.0065285878 -0.0065285878 2.3713873e-07 1.3479716e-06 1.3168317e-06 -1.9533872e-06 -0.0065285878 0 2734200 -0.006528591 -0.006528591 2.3325659e-07 1.334276e-06 1.3034564e-06 -1.9379626e-06 -0.006528591 0 2734300 -0.0065285941 -0.0065285941 2.2946832e-07 1.3208642e-06 1.2903583e-06 -1.9228175e-06 -0.0065285941 0 2734400 -0.0065285972 -0.0065285972 2.2577123e-07 1.3077283e-06 1.2775295e-06 -1.9079441e-06 -0.0065285972 0 2734500 -0.0065286003 -0.0065286003 2.221627e-07 1.2948604e-06 1.2649626e-06 -1.8933349e-06 -0.0065286003 0 2734600 -0.0065286034 -0.0065286034 2.1864021e-07 1.2822531e-06 1.2526501e-06 -1.8789826e-06 -0.0065286034 0 2734700 -0.0065286064 -0.0065286064 2.152013e-07 1.2698992e-06 1.2405851e-06 -1.8648804e-06 -0.0065286064 0 2734800 -0.0065286095 -0.0065286095 2.1184361e-07 1.2577917e-06 1.2287607e-06 -1.8510216e-06 -0.0065286095 0 2734893 -0.0065286123 -0.0065286123 2.0879182e-07 1.2467468e-06 1.2179741e-06 -1.8383454e-06 -0.0065286123 0 Loop time of 47.2361 on 1 procs for 10000 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652815947441 -0.0065286122689 -0.00652861229919 Force two-norm initial, final = 2.85709e-05 5.50397e-06 Force max component initial, final = 2.67779e-05 1.06226e-06 Final line search alpha, max atom move = 1 1.06226e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.102 | 42.102 | 42.102 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6138 | 1.6138 | 1.6138 | 0.0 | 3.42 Output | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.05 Modify | 0.027635 | 0.027635 | 0.027635 | 0.0 | 0.06 Other | | 3.469 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2734893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2734893 -0.0065271918 -0.0065271918 0.0021279969 -0.0006419157 0.00023998927 0.0067859173 -0.0065271918 0 2734900 -0.0065271935 -0.0065271935 0.00078284111 -0.00085228148 -0.00026843802 0.0034692428 -0.0065271935 0 2735000 -0.0065271994 -0.0065271994 1.3801492e-06 3.5899532e-06 4.8342467e-06 -4.2837522e-06 -0.0065271994 0 2735100 -0.0065272046 -0.0065272046 1.3401466e-06 4.7836388e-06 4.4359298e-06 -5.1991288e-06 -0.0065272046 0 2735200 -0.0065272096 -0.0065272096 1.3058143e-06 4.6664491e-06 4.3231877e-06 -5.072194e-06 -0.0065272096 0 2735300 -0.0065272146 -0.0065272146 1.2723674e-06 4.5509066e-06 4.2161555e-06 -4.94996e-06 -0.0065272146 0 2735400 -0.0065272195 -0.0065272195 1.2397908e-06 4.4392378e-06 4.1127162e-06 -4.8325816e-06 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-1.4928264e-06 -0.0065275186 0 2744700 -0.0065275211 -0.0065275211 1.7811262e-07 1.048142e-06 9.6924998e-07 -1.4830541e-06 -0.0065275211 0 2744800 -0.0065275235 -0.0065275235 1.7552678e-07 1.039126e-06 9.6089422e-07 -1.4734399e-06 -0.0065275235 0 2744893 -0.0065275258 -0.0065275258 1.7317436e-07 1.0308946e-06 9.5326559e-07 -1.4646371e-06 -0.0065275258 0 Loop time of 46.0271 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652719181894 -0.00652752581323 -0.00652752583785 Force two-norm initial, final = 1.95158e-05 4.96181e-06 Force max component initial, final = 1.79871e-05 9.27797e-07 Final line search alpha, max atom move = 1 9.27797e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.526 | 41.526 | 41.526 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1798 | 1.1798 | 1.1798 | 0.0 | 2.56 Output | 0.044351 | 0.044351 | 0.044351 | 0.0 | 0.10 Modify | 0.034228 | 0.034228 | 0.034228 | 0.0 | 0.07 Other | | 3.243 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2744893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2744893 -0.0065269819 -0.0065269819 0.00082677287 -0.00081069111 -1.8491858e-05 0.0033095016 -0.0065269819 0 2744900 -0.0065269825 -0.0065269825 0.00030500238 -0.0006732731 -0.00014919261 0.0017374728 -0.0065269825 0 2745000 -0.0065269858 -0.0065269858 7.8956422e-07 1.7988311e-06 2.9552347e-06 -2.3853731e-06 -0.0065269858 0 2745100 -0.0065269889 -0.0065269889 7.6730739e-07 2.7320703e-06 2.4617051e-06 -2.8918532e-06 -0.0065269889 0 2745200 -0.006526992 -0.006526992 7.479853e-07 2.6753824e-06 2.4069145e-06 -2.838341e-06 -0.006526992 0 2745300 -0.006526995 -0.006526995 7.2921961e-07 2.618483e-06 2.3556423e-06 -2.7864665e-06 -0.006526995 0 2745400 -0.006526998 -0.006526998 7.1099442e-07 2.5633668e-06 2.305985e-06 -2.7363685e-06 -0.006526998 0 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-0.0065272145 0 2754700 -0.0065272165 -0.0065272165 1.2260697e-07 7.8086629e-07 6.9983171e-07 -1.1128771e-06 -0.0065272165 0 2754800 -0.0065272184 -0.0065272184 1.2107381e-07 7.7543595e-07 6.94945e-07 -1.1071595e-06 -0.0065272184 0 2754893 -0.0065272202 -0.0065272202 1.1967696e-07 7.704685e-07 6.9047501e-07 -1.1019126e-06 -0.0065272202 0 Loop time of 46.6626 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652698189549 -0.00652722018338 -0.00652722020271 Force two-norm initial, final = 1.065e-05 4.39637e-06 Force max component initial, final = 8.77383e-06 7.88874e-07 Final line search alpha, max atom move = 1 7.88874e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42 | 42 | 42 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1015 | 1.1015 | 1.1015 | 0.0 | 2.36 Output | 0.0033257 | 0.0033257 | 0.0033257 | 0.0 | 0.01 Modify | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.20 Other | | 3.465 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2754893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2754893 -0.0065271716 -0.0065271716 7.427878e-05 -5.0788613e-05 1.9884259e-05 0.00025374069 -0.0065271716 0 2754900 -0.0065271717 -0.0065271717 2.7452655e-05 -4.7508573e-05 -7.7479245e-07 0.00013064133 -0.0065271717 0 2755000 -0.0065271737 -0.0065271737 1.6870259e-07 8.1230177e-07 8.4621384e-07 -1.1524078e-06 -0.0065271737 0 2755100 -0.0065271756 -0.0065271756 1.6564975e-07 8.8793719e-07 7.9452209e-07 -1.18551e-06 -0.0065271756 0 2755200 -0.0065271776 -0.0065271776 1.6283744e-07 8.7942523e-07 7.8654048e-07 -1.1774534e-06 -0.0065271776 0 2755300 -0.0065271795 -0.0065271795 1.6009885e-07 8.7092999e-07 7.7890666e-07 -1.1695401e-06 -0.0065271795 0 2755400 -0.0065271815 -0.0065271815 1.5743168e-07 8.6262849e-07 7.7144806e-07 -1.1617815e-06 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-0.0065273091 6.5365255e-08 5.3840053e-07 4.8048527e-07 -8.2279003e-07 -0.0065273091 0 2762900 -0.0065273106 -0.0065273106 6.4834881e-08 5.3605049e-07 4.7838035e-07 -8.1992619e-07 -0.0065273106 0 2763000 -0.0065273122 -0.0065273122 6.4313353e-08 5.3372744e-07 4.762997e-07 -8.1708708e-07 -0.0065273122 0 2763100 -0.0065273137 -0.0065273137 6.380046e-08 5.3143085e-07 4.7424282e-07 -8.1427229e-07 -0.0065273137 0 2763200 -0.0065273152 -0.0065273152 6.3296004e-08 5.2916016e-07 4.7220922e-07 -8.1148137e-07 -0.0065273152 0 2763300 -0.0065273168 -0.0065273168 6.2799788e-08 5.2691487e-07 4.7019846e-07 -8.0871397e-07 -0.0065273168 0 2763400 -0.0065273183 -0.0065273183 6.2311628e-08 5.2469446e-07 4.6821004e-07 -8.0596961e-07 -0.0065273183 0 2763500 -0.0065273198 -0.0065273198 6.1831344e-08 5.2249844e-07 4.6624354e-07 -8.0324795e-07 -0.0065273198 0 2763600 -0.0065273213 -0.0065273213 6.1358752e-08 5.2032633e-07 4.6429852e-07 -8.0054859e-07 -0.0065273213 0 2763700 -0.0065273229 -0.0065273229 6.0893694e-08 5.1817767e-07 4.6237458e-07 -7.9787116e-07 -0.0065273229 0 2763800 -0.0065273244 -0.0065273244 6.0435983e-08 5.1605198e-07 4.6047127e-07 -7.952153e-07 -0.0065273244 0 2763900 -0.0065273259 -0.0065273259 5.9985464e-08 5.1394883e-07 4.5858823e-07 -7.9258067e-07 -0.0065273259 0 2764000 -0.0065273274 -0.0065273274 5.9541978e-08 5.1186779e-07 4.5672504e-07 -7.899669e-07 -0.0065273274 0 2764100 -0.0065273289 -0.0065273289 5.9105379e-08 5.0980845e-07 4.5488135e-07 -7.8737367e-07 -0.0065273289 0 2764200 -0.0065273304 -0.0065273304 5.8675502e-08 5.0777038e-07 4.5305677e-07 -7.8480064e-07 -0.0065273304 0 2764300 -0.0065273319 -0.0065273319 5.8252214e-08 5.0575319e-07 4.5125095e-07 -7.822475e-07 -0.0065273319 0 2764400 -0.0065273334 -0.0065273334 5.7835357e-08 5.0375649e-07 4.4946352e-07 -7.7971394e-07 -0.0065273334 0 2764500 -0.0065273348 -0.0065273348 5.7424803e-08 5.0177989e-07 4.4769417e-07 -7.7719965e-07 -0.0065273348 0 2764600 -0.0065273363 -0.0065273363 5.7020415e-08 4.9982302e-07 4.4594254e-07 -7.7470432e-07 -0.0065273363 0 2764700 -0.0065273378 -0.0065273378 5.6622062e-08 4.9788554e-07 4.4420832e-07 -7.7222768e-07 -0.0065273378 0 2764800 -0.0065273393 -0.0065273393 5.6229614e-08 4.9596708e-07 4.424912e-07 -7.6976944e-07 -0.0065273393 0 2764893 -0.0065273406 -0.0065273406 5.5869828e-08 4.9419969e-07 4.4090933e-07 -7.6749954e-07 -0.0065273406 0 Loop time of 46.5608 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652717160823 -0.00652734063248 -0.00652734064717 Force two-norm initial, final = 4.47784e-06 3.83279e-06 Force max component initial, final = 7.88874e-07 6.63564e-07 Final line search alpha, max atom move = 1 6.63564e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.644 | 41.644 | 41.644 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.242 | 1.242 | 1.242 | 0.0 | 2.67 Output | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.05 Modify | 0.096832 | 0.096832 | 0.096832 | 0.0 | 0.21 Other | | 3.555 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2764893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2764893 -0.0065277516 -0.0065277516 -0.00063410976 0.00068427701 6.0858427e-05 -0.0026474647 -0.0065277516 0 2764900 -0.006527752 -0.006527752 -0.00023427404 0.00055449462 0.00014172378 -0.0013990405 -0.006527752 0 2765000 -0.0065277536 -0.0065277536 -4.9760049e-07 -1.2548895e-08 -1.0924495e-06 -3.8780306e-07 -0.0065277536 0 2765100 -0.0065277551 -0.0065277551 -4.803056e-07 -7.7750764e-07 -7.2408626e-07 6.0677103e-08 -0.0065277551 0 2765200 -0.0065277565 -0.0065277565 -4.6524e-07 -7.4651257e-07 -6.9246143e-07 4.3253994e-08 -0.0065277565 0 2765300 -0.006527758 -0.006527758 -4.5068271e-07 -7.1491621e-07 -6.6327225e-07 2.6140322e-08 -0.006527758 0 2765400 -0.0065277595 -0.0065277595 -4.3661423e-07 -6.8433052e-07 -6.3502518e-07 9.5130155e-09 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10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.741 | 41.741 | 41.741 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1562 | 1.1562 | 1.1562 | 0.0 | 2.49 Output | 0.061029 | 0.061029 | 0.061029 | 0.0 | 0.13 Modify | 0.073958 | 0.073958 | 0.073958 | 0.0 | 0.16 Other | | 3.41 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2774893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2774893 -0.0065289413 -0.0065289413 -0.0016349894 0.00072500841 -6.212724e-05 -0.0055678493 -0.0065289413 0 2774900 -0.0065289424 -0.0065289424 -0.00060319169 0.00079695512 0.00027475639 -0.0028812866 -0.0065289424 0 2775000 -0.0065289446 -0.0065289446 -1.2362698e-06 -1.1671695e-06 -2.5497119e-06 8.0719536e-09 -0.0065289446 0 2775100 -0.0065289463 -0.0065289463 -1.1969296e-06 -2.28402e-06 -2.2146228e-06 9.0785392e-07 -0.0065289463 0 2775200 -0.006528948 -0.006528948 -1.1621198e-06 -2.2196187e-06 -2.1483432e-06 8.8160255e-07 -0.006528948 0 2775300 -0.0065289496 -0.0065289496 -1.128497e-06 -2.1550029e-06 -2.0857874e-06 8.5529917e-07 -0.0065289496 0 2775400 -0.0065289512 -0.0065289512 -1.0960134e-06 -2.092293e-06 -2.0250889e-06 8.2934159e-07 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Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.796 | 41.796 | 41.796 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0761 | 1.0761 | 1.0761 | 0.0 | 2.31 Output | 0.0036979 | 0.0036979 | 0.0036979 | 0.0 | 0.01 Modify | 0.10991 | 0.10991 | 0.10991 | 0.0 | 0.24 Other | | 3.644 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2784893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2784893 -0.0065307461 -0.0065307461 -0.0026018196 0.00074714817 -0.00023354366 -0.0083190632 -0.0065307461 0 2784900 -0.0065307483 -0.0065307483 -0.00095960006 0.001024788 0.00037206685 -0.0042756551 -0.0065307483 0 2785000 -0.0065307519 -0.0065307519 -1.9945787e-06 -1.9811586e-06 -3.9769542e-06 -2.5623214e-08 -0.0065307519 0 2785100 -0.0065307545 -0.0065307545 -1.9332714e-06 -3.4907701e-06 -3.6343169e-06 1.3252728e-06 -0.0065307545 0 2785200 -0.006530757 -0.006530757 -1.8785659e-06 -3.4032482e-06 -3.538098e-06 1.3056485e-06 -0.006530757 0 2785300 -0.0065307595 -0.0065307595 -1.8257483e-06 -3.315421e-06 -3.4467696e-06 1.2849458e-06 -0.0065307595 0 2785400 -0.0065307618 -0.0065307618 -1.7747399e-06 -3.2300399e-06 -3.3579954e-06 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-0.0065308455 -0.0065308455 -2.7978425e-07 -4.6416852e-07 -4.8134768e-07 1.0616343e-07 -0.0065308455 0 2793700 -0.0065308461 -0.0065308461 -2.7484101e-07 -4.5424124e-07 -4.7102681e-07 1.00745e-07 -0.0065308461 0 2793800 -0.0065308467 -0.0065308467 -2.700103e-07 -4.445386e-07 -4.6093968e-07 9.5447363e-08 -0.0065308467 0 2793900 -0.0065308473 -0.0065308473 -2.6528907e-07 -4.3505474e-07 -4.5108016e-07 9.0267687e-08 -0.0065308473 0 2794000 -0.0065308479 -0.0065308479 -2.6067436e-07 -4.2578394e-07 -4.4144232e-07 8.5203199e-08 -0.0065308479 0 2794100 -0.0065308485 -0.0065308485 -2.561633e-07 -4.1672068e-07 -4.3202042e-07 8.02512e-08 -0.0065308485 0 2794200 -0.0065308491 -0.0065308491 -2.5175312e-07 -4.0785957e-07 -4.2280883e-07 7.5409046e-08 -0.0065308491 0 2794300 -0.0065308497 -0.0065308497 -2.474411e-07 -3.9919535e-07 -4.138021e-07 7.0674152e-08 -0.0065308497 0 2794400 -0.0065308503 -0.0065308503 -2.4322466e-07 -3.9072299e-07 -4.0499497e-07 6.6043993e-08 -0.0065308503 0 2794500 -0.0065308509 -0.0065308509 -2.3910124e-07 -3.8243752e-07 -3.9638227e-07 6.1516084e-08 -0.0065308509 0 2794600 -0.0065308515 -0.0065308515 -2.3506838e-07 -3.7433413e-07 -3.8795902e-07 5.7088029e-08 -0.0065308515 0 2794700 -0.006530852 -0.006530852 -2.3112369e-07 -3.6640817e-07 -3.7972036e-07 5.2757467e-08 -0.006530852 0 2794800 -0.0065308526 -0.0065308526 -2.2726486e-07 -3.586551e-07 -3.7166157e-07 4.8522095e-08 -0.0065308526 0 2794893 -0.0065308532 -0.0065308532 -2.2375123e-07 -3.5159604e-07 -3.643243e-07 4.466665e-08 -0.0065308532 0 Loop time of 46.5888 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653074611022 -0.00653085314947 -0.00653085315521 Force two-norm initial, final = 2.27751e-05 2.39541e-06 Force max component initial, final = 2.20526e-05 4.14577e-07 Final line search alpha, max atom move = 1 4.14577e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.89 | 41.89 | 41.89 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0741 | 1.0741 | 1.0741 | 0.0 | 2.31 Output | 0.023989 | 0.023989 | 0.023989 | 0.0 | 0.05 Modify | 0.027483 | 0.027483 | 0.027483 | 0.0 | 0.06 Other | | 3.574 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2794893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2794893 -0.0065327024 -0.0065327024 -0.0028323304 0.0014213231 0.00013089383 -0.010049208 -0.0065327024 0 2794900 -0.0065327057 -0.0065327057 -0.0010458021 0.0014800329 0.00061863875 -0.0052360778 -0.0065327057 0 2795000 -0.0065327111 -0.0065327111 -2.6446189e-06 -2.1687686e-06 -5.3089565e-06 -4.561316e-07 -0.0065327111 0 2795100 -0.0065327151 -0.0065327151 -2.565156e-06 -4.1771247e-06 -4.8241537e-06 1.3058104e-06 -0.0065327151 0 2795200 -0.0065327188 -0.0065327188 -2.4937894e-06 -4.080171e-06 -4.7050899e-06 1.3038926e-06 -0.0065327188 0 2795300 -0.0065327224 -0.0065327224 -2.4249068e-06 -3.982114e-06 -4.5921597e-06 1.2995533e-06 -0.0065327224 0 2795400 -0.0065327258 -0.0065327258 -2.3584025e-06 -3.8866686e-06 -4.4822356e-06 1.2936968e-06 -0.0065327258 0 2795500 -0.0065327291 -0.0065327291 -2.2941782e-06 -3.7937705e-06 -4.3752254e-06 1.2864614e-06 -0.0065327291 0 2795600 -0.0065327323 -0.0065327323 -2.2321403e-06 -3.703348e-06 -4.2710481e-06 1.2779753e-06 -0.0065327323 0 2795700 -0.0065327353 -0.0065327353 -2.1721998e-06 -3.6153313e-06 -4.1696255e-06 1.2683575e-06 -0.0065327353 0 2795800 -0.0065327382 -0.0065327382 -2.1142718e-06 -3.5296529e-06 -4.0708813e-06 1.2577187e-06 -0.0065327382 0 2795900 -0.006532741 -0.006532741 -2.0582757e-06 -3.4462472e-06 -3.9747414e-06 1.2461615e-06 -0.006532741 0 2796000 -0.0065327437 -0.0065327437 -2.0041343e-06 -3.3650504e-06 -3.8811339e-06 1.2337813e-06 -0.0065327437 0 2796100 -0.0065327463 -0.0065327463 -1.9517744e-06 -3.2860006e-06 -3.7899888e-06 1.2206662e-06 -0.0065327463 0 2796200 -0.0065327488 -0.0065327488 -1.9011259e-06 -3.2090379e-06 -3.7012381e-06 1.2068983e-06 -0.0065327488 0 2796300 -0.0065327513 -0.0065327513 -1.852122e-06 -3.1341038e-06 -3.6148158e-06 1.1925535e-06 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-0.0065327941 0 2799100 -0.0065327952 -0.0065327952 -9.5118287e-07 -1.6681634e-06 -1.9223853e-06 7.3700014e-07 -0.0065327952 0 2799200 -0.0065327962 -0.0065327962 -9.3076119e-07 -1.6328961e-06 -1.8816417e-06 7.2225427e-07 -0.0065327962 0 2799300 -0.0065327972 -0.0065327972 -9.1089844e-07 -1.5985054e-06 -1.8419104e-06 7.0772048e-07 -0.0065327972 0 2799400 -0.0065327982 -0.0065327982 -8.9157659e-07 -1.5649675e-06 -1.8031639e-06 6.934016e-07 -0.0065327982 0 2799500 -0.0065327992 -0.0065327992 -8.7277828e-07 -1.5322591e-06 -1.7653755e-06 6.7929982e-07 -0.0065327992 0 2799600 -0.0065328002 -0.0065328002 -8.5448681e-07 -1.5003578e-06 -1.7285195e-06 6.6541687e-07 -0.0065328002 0 2799700 -0.0065328011 -0.0065328011 -8.3668607e-07 -1.4692417e-06 -1.6925705e-06 6.5175395e-07 -0.0065328011 0 2799800 -0.006532802 -0.006532802 -8.1936056e-07 -1.4388895e-06 -1.657504e-06 6.3831185e-07 -0.006532802 0 2799900 -0.0065328029 -0.0065328029 -8.0249532e-07 -1.4092806e-06 -1.6232963e-06 6.2509092e-07 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0 2803600 -0.0065328285 -0.0065328285 -4.0330165e-07 -6.9132302e-07 -7.9408286e-07 2.7550091e-07 -0.0065328285 0 2803700 -0.0065328291 -0.0065328291 -3.9667031e-07 -6.7915022e-07 -7.8003369e-07 2.6917299e-07 -0.0065328291 0 2803800 -0.0065328296 -0.0065328296 -3.9018574e-07 -6.6724076e-07 -7.6628905e-07 2.6297259e-07 -0.0065328296 0 2803900 -0.0065328302 -0.0065328302 -3.8384404e-07 -6.5558797e-07 -7.5284124e-07 2.568971e-07 -0.0065328302 0 2804000 -0.0065328307 -0.0065328307 -3.7764139e-07 -6.4418538e-07 -7.3968273e-07 2.5094394e-07 -0.0065328307 0 2804100 -0.0065328312 -0.0065328312 -3.7157414e-07 -6.3302669e-07 -7.2680627e-07 2.4511055e-07 -0.0065328312 0 2804200 -0.0065328318 -0.0065328318 -3.6563869e-07 -6.2210577e-07 -7.1420476e-07 2.3939445e-07 -0.0065328318 0 2804300 -0.0065328323 -0.0065328323 -3.5983159e-07 -6.1141667e-07 -7.018713e-07 2.3379318e-07 -0.0065328323 0 2804400 -0.0065328328 -0.0065328328 -3.5414948e-07 -6.0095357e-07 -6.8979919e-07 2.2830432e-07 -0.0065328328 0 2804500 -0.0065328333 -0.0065328333 -3.4858908e-07 -5.9071084e-07 -6.7798188e-07 2.229255e-07 -0.0065328333 0 2804600 -0.0065328338 -0.0065328338 -3.4314723e-07 -5.8068302e-07 -6.6641305e-07 2.1765439e-07 -0.0065328338 0 2804700 -0.0065328343 -0.0065328343 -3.3782086e-07 -5.7086473e-07 -6.5508652e-07 2.1248868e-07 -0.0065328343 0 2804800 -0.0065328348 -0.0065328348 -3.3260699e-07 -5.6125083e-07 -6.4399629e-07 2.0742613e-07 -0.0065328348 0 2804893 -0.0065328353 -0.0065328353 -3.2785652e-07 -5.5248887e-07 -6.338893e-07 2.028086e-07 -0.0065328353 0 Loop time of 46.4323 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653270240886 -0.0065328352835 -0.00653283528847 Force two-norm initial, final = 2.7672e-05 2.22907e-06 Force max component initial, final = 2.66332e-05 3.51206e-07 Final line search alpha, max atom move = 1 3.51206e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.999 | 41.999 | 41.999 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1477 | 1.1477 | 1.1477 | 0.0 | 2.47 Output | 0.0038764 | 0.0038764 | 0.0038764 | 0.0 | 0.01 Modify | 0.03168 | 0.03168 | 0.03168 | 0.0 | 0.07 Other | | 3.25 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2804893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2804893 -0.0065353747 -0.0065353747 -0.003853141 0.00151614 -0.00013068283 -0.01294488 -0.0065353747 0 2804900 -0.0065354961 -0.0065354961 -0.0014946277 0.0017459576 0.00065115215 -0.0068809929 -0.0065354961 0 2805000 -0.0065356206 -0.0065356206 -3.4049488e-06 -1.9485119e-06 -6.6805588e-06 -1.5857756e-06 -0.0065356206 0 2805100 -0.0065356267 -0.0065356267 -3.3043972e-06 -4.6497168e-06 -6.1995577e-06 9.3608297e-07 -0.0065356267 0 2805200 -0.0065356325 -0.0065356325 -3.2147892e-06 -4.5502541e-06 -6.0577079e-06 9.6359431e-07 -0.0065356325 0 2805300 -0.0065356381 -0.0065356381 -3.1282903e-06 -4.4485331e-06 -5.9231168e-06 9.8677901e-07 -0.0065356381 0 2805400 -0.0065356434 -0.0065356434 -3.0447672e-06 -4.349382e-06 -5.791883e-06 1.0069634e-06 -0.0065356434 0 2805500 -0.0065356486 -0.0065356486 -2.9640964e-06 -4.2527432e-06 -5.6639086e-06 1.0243626e-06 -0.0065356486 0 2805600 -0.0065356535 -0.0065356535 -2.8861603e-06 -4.158549e-06 -5.5391098e-06 1.0391777e-06 -0.0065356535 0 2805700 -0.0065356582 -0.0065356582 -2.8108472e-06 -4.0667335e-06 -5.4174049e-06 1.0515968e-06 -0.0065356582 0 2805800 -0.0065356628 -0.0065356628 -2.7380504e-06 -3.9772328e-06 -5.2987145e-06 1.0617961e-06 -0.0065356628 0 2805900 -0.0065356672 -0.0065356672 -2.6676685e-06 -3.8899848e-06 -5.1829611e-06 1.0699404e-06 -0.0065356672 0 2806000 -0.0065356714 -0.0065356714 -2.5996049e-06 -3.8049293e-06 -5.0700693e-06 1.0761839e-06 -0.0065356714 0 2806100 -0.0065356754 -0.0065356754 -2.5337674e-06 -3.7220075e-06 -4.9599656e-06 1.0806711e-06 -0.0065356754 0 2806200 -0.0065356793 -0.0065356793 -2.4700681e-06 -3.6411627e-06 -4.8525785e-06 1.0835369e-06 -0.0065356793 0 2806300 -0.0065356831 -0.0065356831 -2.4084234e-06 -3.5623395e-06 -4.7478382e-06 1.0849075e-06 -0.0065356831 0 2806400 -0.0065356867 -0.0065356867 -2.3487533e-06 -3.4854841e-06 -4.6456768e-06 1.084901e-06 -0.0065356867 0 2806500 -0.0065356902 -0.0065356902 -2.2909815e-06 -3.4105442e-06 -4.5460281e-06 1.0836278e-06 -0.0065356902 0 2806600 -0.0065356936 -0.0065356936 -2.2350352e-06 -3.3374689e-06 -4.4488276e-06 1.0811909e-06 -0.0065356936 0 2806700 -0.0065356969 -0.0065356969 -2.180845e-06 -3.2662091e-06 -4.3540126e-06 1.0776867e-06 -0.0065356969 0 2806800 -0.0065357 -0.0065357 -2.1283443e-06 -3.1967164e-06 -4.2615217e-06 1.0732052e-06 -0.0065357 0 2806900 -0.006535703 -0.006535703 -2.0774698e-06 -3.1289444e-06 -4.1712954e-06 1.0678304e-06 -0.006535703 0 2807000 -0.006535706 -0.006535706 -2.0281607e-06 -3.0628474e-06 -4.0832755e-06 1.0616407e-06 -0.006535706 0 2807100 -0.0065357088 -0.0065357088 -1.9803592e-06 -2.9983813e-06 -3.9974054e-06 1.0547093e-06 -0.0065357088 0 2807200 -0.0065357115 -0.0065357115 -1.9340096e-06 -2.9355032e-06 -3.91363e-06 1.0471044e-06 -0.0065357115 0 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-0.0065358024 -4.9333619e-07 -7.8559531e-07 -1.0418762e-06 3.4746296e-07 -0.0065358024 0 2814600 -0.006535803 -0.006535803 -4.861535e-07 -7.7395087e-07 -1.0263291e-06 3.4181944e-07 -0.006535803 0 2814700 -0.0065358036 -0.0065358036 -4.7911807e-07 -7.6253855e-07 -1.0110929e-06 3.362772e-07 -0.0065358036 0 2814800 -0.0065358042 -0.0065358042 -4.7222622e-07 -7.5135283e-07 -9.9616025e-07 3.3083443e-07 -0.0065358042 0 2814893 -0.0065358048 -0.0065358048 -4.6594245e-07 -7.4114874e-07 -9.82539e-07 3.258604e-07 -0.0065358048 0 Loop time of 46.5725 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653537471914 -0.00653580476489 -0.00653580477076 Force two-norm initial, final = 3.54422e-05 2.42246e-06 Force max component initial, final = 3.42989e-05 4.38775e-07 Final line search alpha, max atom move = 1 4.38775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.794 | 41.794 | 41.794 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95791 | 0.95791 | 0.95791 | 0.0 | 2.06 Output | 0.061305 | 0.061305 | 0.061305 | 0.0 | 0.13 Modify | 0.032037 | 0.032037 | 0.032037 | 0.0 | 0.07 Other | | 3.727 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2814893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2814893 -0.0065387929 -0.0065387929 -0.0044925295 0.0016332657 -0.00011477737 -0.014996077 -0.0065387929 0 2814900 -0.0065388001 -0.0065388001 -0.0016572478 0.0019906034 0.00081196249 -0.0077743092 -0.0065388001 0 2815000 -0.0065388118 -0.0065388118 -3.9826734e-06 -1.5208845e-06 -7.9618211e-06 -2.4653147e-06 -0.0065388118 0 2815100 -0.0065388202 -0.0065388202 -3.8684601e-06 -4.5271559e-06 -7.352703e-06 2.7447854e-07 -0.0065388202 0 2815200 -0.0065388282 -0.0065388282 -3.7650552e-06 -4.4356938e-06 -7.1937157e-06 3.3424386e-07 -0.0065388282 0 2815300 -0.0065388359 -0.0065388359 -3.6652529e-06 -4.341087e-06 -7.0427225e-06 3.8805086e-07 -0.0065388359 0 2815400 -0.0065388434 -0.0065388434 -3.5688975e-06 -4.2488078e-06 -6.8953054e-06 4.3742066e-07 -0.0065388434 0 2815500 -0.0065388505 -0.0065388505 -3.4758449e-06 -4.1588067e-06 -6.751365e-06 4.8263704e-07 -0.0065388505 0 2815600 -0.0065388574 -0.0065388574 -3.3859577e-06 -4.0710224e-06 -6.6108169e-06 5.2396612e-07 -0.0065388574 0 2815700 -0.006538864 -0.006538864 -3.2991055e-06 -3.9853954e-06 -6.4735792e-06 5.6165804e-07 -0.006538864 0 2815800 -0.0065388704 -0.0065388704 -3.2151639e-06 -3.9018679e-06 -6.3395718e-06 5.9594801e-07 -0.0065388704 0 2815900 -0.0065388765 -0.0065388765 -3.1340145e-06 -3.820384e-06 -6.2087165e-06 6.2705705e-07 -0.0065388765 0 2816000 -0.0065388824 -0.0065388824 -3.0555445e-06 -3.7408894e-06 -6.0809371e-06 6.5519293e-07 -0.0065388824 0 2816100 -0.0065388881 -0.0065388881 -2.9796466e-06 -3.6633315e-06 -5.9561593e-06 6.8055092e-07 -0.0065388881 0 2816200 -0.0065388936 -0.0065388936 -2.9062184e-06 -3.5876592e-06 -5.8343106e-06 7.0331453e-07 -0.0065388936 0 2816300 -0.0065388988 -0.0065388988 -2.8351622e-06 -3.5138228e-06 -5.7153201e-06 7.2365618e-07 -0.0065388988 0 2816400 -0.006538904 -0.006538904 -2.766385e-06 -3.4417742e-06 -5.5991186e-06 7.417379e-07 -0.006538904 0 2816500 -0.0065389089 -0.0065389089 -2.6997979e-06 -3.3714666e-06 -5.4856389e-06 7.5771188e-07 -0.0065389089 0 2816600 -0.0065389136 -0.0065389136 -2.6353161e-06 -3.3028545e-06 -5.374815e-06 7.717211e-07 -0.0065389136 0 2816700 -0.0065389182 -0.0065389182 -2.5728589e-06 -3.2358939e-06 -5.2665826e-06 7.8389987e-07 -0.0065389182 0 2816800 -0.0065389227 -0.0065389227 -2.5123489e-06 -3.1705417e-06 -5.1608792e-06 7.9437432e-07 -0.0065389227 0 2816900 -0.006538927 -0.006538927 -2.4537123e-06 -3.1067564e-06 -5.0576434e-06 8.0326286e-07 -0.006538927 0 2817000 -0.0065389311 -0.0065389311 -2.3968787e-06 -3.0444972e-06 -4.9568154e-06 8.1067671e-07 -0.0065389311 0 2817100 -0.0065389352 -0.0065389352 -2.3417806e-06 -2.983725e-06 -4.8583371e-06 8.1672024e-07 -0.0065389352 0 2817200 -0.0065389391 -0.0065389391 -2.2883537e-06 -2.9244012e-06 -4.7621513e-06 8.2149143e-07 -0.0065389391 0 2817300 -0.0065389428 -0.0065389428 -2.2365363e-06 -2.8664887e-06 -4.6682025e-06 8.2508222e-07 -0.0065389428 0 2817400 -0.0065389465 -0.0065389465 -2.1862696e-06 -2.8099511e-06 -4.5764364e-06 8.2757889e-07 -0.0065389465 0 2817500 -0.00653895 -0.00653895 -2.137497e-06 -2.7547533e-06 -4.4868002e-06 8.2906235e-07 -0.00653895 0 2817600 -0.0065389535 -0.0065389535 -2.0901648e-06 -2.7008609e-06 -4.3992419e-06 8.296085e-07 -0.0065389535 0 2817700 -0.0065389568 -0.0065389568 -2.0442211e-06 -2.6482406e-06 -4.3137113e-06 8.292885e-07 -0.0065389568 0 2817800 -0.0065389601 -0.0065389601 -1.9996166e-06 -2.5968598e-06 -4.230159e-06 8.281691e-07 -0.0065389601 0 2817900 -0.0065389632 -0.0065389632 -1.9563037e-06 -2.546687e-06 -4.148537e-06 8.263128e-07 -0.0065389632 0 2818000 -0.0065389663 -0.0065389663 -1.9142372e-06 -2.4976914e-06 -4.0687983e-06 8.2377821e-07 -0.0065389663 0 2818100 -0.0065389692 -0.0065389692 -1.8733733e-06 -2.4498431e-06 -3.990897e-06 8.2062022e-07 -0.0065389692 0 2818200 -0.0065389721 -0.0065389721 -1.8336704e-06 -2.4031129e-06 -3.9147885e-06 8.1689023e-07 -0.0065389721 0 2818300 -0.0065389749 -0.0065389749 -1.7950884e-06 -2.3574725e-06 -3.8404292e-06 8.126364e-07 -0.0065389749 0 2818400 -0.0065389777 -0.0065389777 -1.757589e-06 -2.3128943e-06 -3.7677764e-06 8.0790371e-07 -0.0065389777 0 2818500 -0.0065389803 -0.0065389803 -1.7211352e-06 -2.2693513e-06 -3.6967886e-06 8.0273437e-07 -0.0065389803 0 2818600 -0.0065389829 -0.0065389829 -1.6856916e-06 -2.2268175e-06 -3.6274252e-06 7.9716776e-07 -0.0065389829 0 2818700 -0.0065389854 -0.0065389854 -1.6512244e-06 -2.1852673e-06 -3.5596466e-06 7.9124075e-07 -0.0065389854 0 2818800 -0.0065389879 -0.0065389879 -1.6177008e-06 -2.1446759e-06 -3.4934143e-06 7.8498779e-07 -0.0065389879 0 2818900 -0.0065389903 -0.0065389903 -1.5850895e-06 -2.1050192e-06 -3.4286905e-06 7.7844102e-07 -0.0065389903 0 2819000 -0.0065389926 -0.0065389926 -1.5533605e-06 -2.0662736e-06 -3.3654384e-06 7.7163052e-07 -0.0065389926 0 2819100 -0.0065389949 -0.0065389949 -1.5224847e-06 -2.0284163e-06 -3.3036221e-06 7.6458432e-07 -0.0065389949 0 2819200 -0.0065389971 -0.0065389971 -1.4924343e-06 -1.9914249e-06 -3.2432067e-06 7.5732858e-07 -0.0065389971 0 2819300 -0.0065389993 -0.0065389993 -1.4631827e-06 -1.9552777e-06 -3.184158e-06 7.498877e-07 -0.0065389993 0 2819400 -0.0065390014 -0.0065390014 -1.4347039e-06 -1.9199536e-06 -3.1264426e-06 7.4228442e-07 -0.0065390014 0 2819500 -0.0065390035 -0.0065390035 -1.4069733e-06 -1.8854319e-06 -3.070028e-06 7.3453989e-07 -0.0065390035 0 2819600 -0.0065390055 -0.0065390055 -1.3799671e-06 -1.8516925e-06 -3.0148826e-06 7.2667383e-07 -0.0065390055 0 2819700 -0.0065390074 -0.0065390074 -1.3536622e-06 -1.818716e-06 -2.9609753e-06 7.1870457e-07 -0.0065390074 0 2819800 -0.0065390094 -0.0065390094 -1.3280367e-06 -1.7864833e-06 -2.908276e-06 7.1064912e-07 -0.0065390094 0 2819900 -0.0065390113 -0.0065390113 -1.3030692e-06 -1.7549758e-06 -2.8567552e-06 7.0252332e-07 -0.0065390113 0 2820000 -0.0065390131 -0.0065390131 -1.2787393e-06 -1.7241755e-06 -2.8063842e-06 6.9434185e-07 -0.0065390131 0 2820100 -0.0065390149 -0.0065390149 -1.2550272e-06 -1.6940648e-06 -2.7571351e-06 6.8611833e-07 -0.0065390149 0 2820200 -0.0065390167 -0.0065390167 -1.2319138e-06 -1.6646265e-06 -2.7089803e-06 6.7786535e-07 -0.0065390167 0 2820300 -0.0065390184 -0.0065390184 -1.2093809e-06 -1.6358439e-06 -2.6618934e-06 6.6959458e-07 -0.0065390184 0 2820400 -0.0065390201 -0.0065390201 -1.1874108e-06 -1.6077009e-06 -2.6158484e-06 6.6131682e-07 -0.0065390201 0 2820500 -0.0065390218 -0.0065390218 -1.1659864e-06 -1.5801815e-06 -2.5708198e-06 6.5304201e-07 -0.0065390218 0 2820600 -0.0065390234 -0.0065390234 -1.1450913e-06 -1.5532703e-06 -2.5267829e-06 6.4477934e-07 -0.0065390234 0 2820700 -0.006539025 -0.006539025 -1.1247095e-06 -1.5269523e-06 -2.4837136e-06 6.3653728e-07 -0.006539025 0 2820800 -0.0065390265 -0.0065390265 -1.1048259e-06 -1.5012128e-06 -2.4415885e-06 6.2832358e-07 -0.0065390265 0 2820900 -0.0065390281 -0.0065390281 -1.0854256e-06 -1.4760376e-06 -2.4003846e-06 6.2014537e-07 -0.0065390281 0 2821000 -0.0065390296 -0.0065390296 -1.0664943e-06 -1.4514127e-06 -2.3600794e-06 6.1200919e-07 -0.0065390296 0 2821100 -0.006539031 -0.006539031 -1.0480183e-06 -1.4273247e-06 -2.3206513e-06 6.0392104e-07 -0.006539031 0 2821200 -0.0065390325 -0.0065390325 -1.0299843e-06 -1.4037604e-06 -2.282079e-06 5.9588636e-07 -0.0065390325 0 2821300 -0.0065390339 -0.0065390339 -1.0123794e-06 -1.3807068e-06 -2.2443417e-06 5.879101e-07 -0.0065390339 0 2821400 -0.0065390353 -0.0065390353 -9.9519127e-07 -1.3581515e-06 -2.2074191e-06 5.799968e-07 -0.0065390353 0 2821500 -0.0065390367 -0.0065390367 -9.7840781e-07 -1.3360823e-06 -2.1712917e-06 5.7215052e-07 -0.0065390367 0 2821600 -0.006539038 -0.006539038 -9.6201747e-07 -1.3144872e-06 -2.1359401e-06 5.6437493e-07 -0.006539038 0 2821700 -0.0065390393 -0.0065390393 -9.4600904e-07 -1.2933548e-06 -2.1013457e-06 5.5667336e-07 -0.0065390393 0 2821800 -0.0065390406 -0.0065390406 -9.303717e-07 -1.2726738e-06 -2.0674901e-06 5.4904875e-07 -0.0065390406 0 2821900 -0.0065390419 -0.0065390419 -9.1509494e-07 -1.252433e-06 -2.0343556e-06 5.4150375e-07 -0.0065390419 0 2822000 -0.0065390432 -0.0065390432 -9.0016866e-07 -1.2326219e-06 -2.0019247e-06 5.3404067e-07 -0.0065390432 0 2822100 -0.0065390444 -0.0065390444 -8.8558302e-07 -1.2132301e-06 -1.9701806e-06 5.2666157e-07 -0.0065390444 0 2822200 -0.0065390456 -0.0065390456 -8.7132856e-07 -1.1942472e-06 -1.9391067e-06 5.1936823e-07 -0.0065390456 0 2822300 -0.0065390468 -0.0065390468 -8.5739609e-07 -1.1756636e-06 -1.9086869e-06 5.121622e-07 -0.0065390468 0 2822400 -0.006539048 -0.006539048 -8.4377673e-07 -1.1574694e-06 -1.8789056e-06 5.0504478e-07 -0.006539048 0 2822500 -0.0065390491 -0.0065390491 -8.3046188e-07 -1.1396553e-06 -1.8497474e-06 4.9801708e-07 -0.0065390491 0 2822600 -0.0065390502 -0.0065390502 -8.174432e-07 -1.1222121e-06 -1.8211975e-06 4.9108e-07 -0.0065390502 0 2822700 -0.0065390514 -0.0065390514 -8.0471264e-07 -1.1051309e-06 -1.7932412e-06 4.8423426e-07 -0.0065390514 0 2822800 -0.0065390525 -0.0065390525 -7.9226239e-07 -1.0884031e-06 -1.7658645e-06 4.7748041e-07 -0.0065390525 0 2822900 -0.0065390535 -0.0065390535 -7.8008489e-07 -1.0720201e-06 -1.7390534e-06 4.7081886e-07 -0.0065390535 0 2823000 -0.0065390546 -0.0065390546 -7.681728e-07 -1.0559736e-06 -1.7127946e-06 4.6424985e-07 -0.0065390546 0 2823100 -0.0065390557 -0.0065390557 -7.5651902e-07 -1.0402557e-06 -1.6870749e-06 4.5777351e-07 -0.0065390557 0 2823200 -0.0065390567 -0.0065390567 -7.451167e-07 -1.0248585e-06 -1.6618814e-06 4.5138981e-07 -0.0065390567 0 2823300 -0.0065390577 -0.0065390577 -7.3395913e-07 -1.0097743e-06 -1.6372017e-06 4.4509866e-07 -0.0065390577 0 2823400 -0.0065390587 -0.0065390587 -7.2303986e-07 -9.9499574e-07 -1.6130237e-06 4.3889983e-07 -0.0065390587 0 2823500 -0.0065390597 -0.0065390597 -7.1235264e-07 -9.805155e-07 -1.5893354e-06 4.3279297e-07 -0.0065390597 0 2823600 -0.0065390607 -0.0065390607 -7.0189138e-07 -9.6632654e-07 -1.5661253e-06 4.267777e-07 -0.0065390607 0 2823700 -0.0065390616 -0.0065390616 -6.916502e-07 -9.5242196e-07 -1.5433821e-06 4.2085351e-07 -0.0065390616 0 2823800 -0.0065390626 -0.0065390626 -6.8162337e-07 -9.3879505e-07 -1.5210949e-06 4.1501986e-07 -0.0065390626 0 2823900 -0.0065390635 -0.0065390635 -6.7180536e-07 -9.2543926e-07 -1.4992529e-06 4.0927609e-07 -0.0065390635 0 2824000 -0.0065390644 -0.0065390644 -6.6219077e-07 -9.123482e-07 -1.4778457e-06 4.0362154e-07 -0.0065390644 0 2824100 -0.0065390654 -0.0065390654 -6.5277441e-07 -8.9951567e-07 -1.456863e-06 3.9805544e-07 -0.0065390654 0 2824200 -0.0065390663 -0.0065390663 -6.435512e-07 -8.8693561e-07 -1.436295e-06 3.9257698e-07 -0.0065390663 0 2824300 -0.0065390671 -0.0065390671 -6.3451624e-07 -8.7460211e-07 -1.4161319e-06 3.8718534e-07 -0.0065390671 0 2824400 -0.006539068 -0.006539068 -6.2566475e-07 -8.6250942e-07 -1.3963644e-06 3.818796e-07 -0.006539068 0 2824500 -0.0065390689 -0.0065390689 -6.169921e-07 -8.5065192e-07 -1.3769833e-06 3.7665888e-07 -0.0065390689 0 2824600 -0.0065390697 -0.0065390697 -6.084938e-07 -8.3902414e-07 -1.3579794e-06 3.7152219e-07 -0.0065390697 0 2824700 -0.0065390706 -0.0065390706 -6.0016548e-07 -8.2762076e-07 -1.3393443e-06 3.6646856e-07 -0.0065390706 0 2824800 -0.0065390714 -0.0065390714 -5.9200292e-07 -8.164366e-07 -1.3210692e-06 3.6149699e-07 -0.0065390714 0 2824893 -0.0065390722 -0.0065390722 -5.8455688e-07 -8.062276e-07 -1.3043892e-06 3.5694616e-07 -0.0065390722 0 Loop time of 46.437 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653879290712 -0.00653907215105 -0.00653907215919 Force two-norm initial, final = 4.106e-05 2.8536e-06 Force max component initial, final = 3.97195e-05 6.27966e-07 Final line search alpha, max atom move = 1 6.27966e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.987 | 41.987 | 41.987 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.054 | 1.054 | 1.054 | 0.0 | 2.27 Output | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.05 Modify | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.24 Other | | 3.263 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2824893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824893 -0.0065423351 -0.0065423351 -0.0048531636 0.0020542806 -4.342507e-05 -0.016570346 -0.0065423351 0 2824900 -0.0065423441 -0.0065423441 -0.0017898236 0.0023369299 0.00091729793 -0.0086236985 -0.0065423441 0 2825000 -0.0065423591 -0.0065423591 -4.4346055e-06 -2.8029026e-07 -9.2341242e-06 -3.789402e-06 -0.0065423591 0 2825100 -0.00654237 -0.00654237 -4.3097425e-06 -3.8939704e-06 -8.4028515e-06 -6.3240537e-07 -0.00654237 0 2825200 -0.0065423805 -0.0065423805 -4.1962156e-06 -3.8200279e-06 -8.2299934e-06 -5.3862542e-07 -0.0065423805 0 2825300 -0.0065423906 -0.0065423906 -4.0866511e-06 -3.7413034e-06 -8.066235e-06 -4.5241486e-07 -0.0065423906 0 2825400 -0.0065424004 -0.0065424004 -3.980877e-06 -3.6645077e-06 -7.9061598e-06 -3.7196342e-07 -0.0065424004 0 2825500 -0.0065424098 -0.0065424098 -3.8787342e-06 -3.5896029e-06 -7.7496683e-06 -2.9693149e-07 -0.0065424098 0 2825600 -0.0065424188 -0.0065424188 -3.7800714e-06 -3.5165357e-06 -7.5966788e-06 -2.2699963e-07 -0.0065424188 0 2825700 -0.0065424275 -0.0065424275 -3.6847444e-06 -3.4452548e-06 -7.4471118e-06 -1.6186665e-07 -0.0065424275 0 2825800 -0.0065424359 -0.0065424359 -3.5926162e-06 -3.3757105e-06 -7.3008895e-06 -1.0124845e-07 -0.0065424359 0 2825900 -0.006542444 -0.006542444 -3.503556e-06 -3.3078549e-06 -7.157936e-06 -4.4877171e-08 -0.006542444 0 2826000 -0.0065424519 -0.0065424519 -3.4174396e-06 -3.2416416e-06 -7.018177e-06 7.4998354e-09 -0.0065424519 0 2826100 -0.0065424594 -0.0065424594 -3.3341483e-06 -3.1770257e-06 -6.88154e-06 5.6120804e-08 -0.0065424594 0 2826200 -0.0065424668 -0.0065424668 -3.2535692e-06 -3.113964e-06 -6.7479541e-06 1.0121037e-07 -0.0065424668 0 2826300 -0.0065424738 -0.0065424738 -3.1755946e-06 -3.0524143e-06 -6.6173499e-06 1.4298042e-07 -0.0065424738 0 2826400 -0.0065424807 -0.0065424807 -3.1001217e-06 -2.9923361e-06 -6.4896598e-06 1.8163069e-07 -0.0065424807 0 2826500 -0.0065424873 -0.0065424873 -3.0270526e-06 -2.9336901e-06 -6.3648174e-06 2.1734957e-07 -0.0065424873 0 2826600 -0.0065424937 -0.0065424937 -2.9562938e-06 -2.876438e-06 -6.2427579e-06 2.5031464e-07 -0.0065424937 0 2826700 -0.0065424998 -0.0065424998 -2.8877559e-06 -2.8205429e-06 -6.1234181e-06 2.8069339e-07 -0.0065424998 0 2826800 -0.0065425058 -0.0065425058 -2.8213538e-06 -2.7659691e-06 -6.0067361e-06 3.0864367e-07 -0.0065425058 0 2826900 -0.0065425116 -0.0065425116 -2.7570061e-06 -2.7126817e-06 -5.8926511e-06 3.3431437e-07 -0.0065425116 0 2827000 -0.0065425173 -0.0065425173 -2.6946351e-06 -2.6606471e-06 -5.781104e-06 3.5784576e-07 -0.0065425173 0 2827100 -0.0065425227 -0.0065425227 -2.6341664e-06 -2.6098325e-06 -5.6720369e-06 3.7937017e-07 -0.0065425227 0 2827200 -0.006542528 -0.006542528 -2.5755291e-06 -2.5602063e-06 -5.5653931e-06 3.9901225e-07 -0.006542528 0 2827300 -0.0065425331 -0.0065425331 -2.5186551e-06 -2.5117377e-06 -5.4611173e-06 4.1688951e-07 -0.0065425331 0 2827400 -0.0065425381 -0.0065425381 -2.4634797e-06 -2.4643967e-06 -5.3591551e-06 4.3311272e-07 -0.0065425381 0 2827500 -0.006542543 -0.006542543 -2.4099406e-06 -2.4181544e-06 -5.2594538e-06 4.4778624e-07 -0.006542543 0 2827600 -0.0065425477 -0.0065425477 -2.3579785e-06 -2.3729825e-06 -5.1619613e-06 4.6100845e-07 -0.0065425477 0 2827700 -0.0065425522 -0.0065425522 -2.3075363e-06 -2.3288536e-06 -5.0666272e-06 4.7287197e-07 -0.0065425522 0 2827800 -0.0065425567 -0.0065425567 -2.2585596e-06 -2.2857411e-06 -4.9734017e-06 4.8346414e-07 -0.0065425567 0 2827900 -0.006542561 -0.006542561 -2.2109962e-06 -2.2436191e-06 -4.8822366e-06 4.928672e-07 -0.006542561 0 2828000 -0.0065425652 -0.0065425652 -2.1647961e-06 -2.2024626e-06 -4.7930843e-06 5.0115859e-07 -0.0065425652 0 2828100 -0.0065425693 -0.0065425693 -2.1199114e-06 -2.1622469e-06 -4.7058985e-06 5.084113e-07 -0.0065425693 0 2828200 -0.0065425733 -0.0065425733 -2.0762962e-06 -2.1229485e-06 -4.620634e-06 5.14694e-07 -0.0065425733 0 2828300 -0.0065425772 -0.0065425772 -2.0339064e-06 -2.084544e-06 -4.5372465e-06 5.200714e-07 -0.0065425772 0 2828400 -0.0065425809 -0.0065425809 -1.9926998e-06 -2.0470112e-06 -4.4556926e-06 5.2460438e-07 -0.0065425809 0 2828500 -0.0065425846 -0.0065425846 -1.9526359e-06 -2.0103279e-06 -4.37593e-06 5.2835029e-07 -0.0065425846 0 2828600 -0.0065425882 -0.0065425882 -1.9136758e-06 -1.9744732e-06 -4.2979174e-06 5.3136307e-07 -0.0065425882 0 2828700 -0.0065425917 -0.0065425917 -1.8757823e-06 -1.9394261e-06 -4.2216142e-06 5.3369348e-07 -0.0065425917 0 2828800 -0.0065425952 -0.0065425952 -1.8389194e-06 -1.9051665e-06 -4.1469809e-06 5.3538929e-07 -0.0065425952 0 2828900 -0.0065425985 -0.0065425985 -1.8030528e-06 -1.871675e-06 -4.0739789e-06 5.3649542e-07 -0.0065425985 0 2829000 -0.0065426017 -0.0065426017 -1.7681495e-06 -1.8389323e-06 -4.0025703e-06 5.3705414e-07 -0.0065426017 0 2829100 -0.0065426049 -0.0065426049 -1.7341776e-06 -1.8069199e-06 -3.9327182e-06 5.3710519e-07 -0.0065426049 0 2829200 -0.006542608 -0.006542608 -1.7011068e-06 -1.7756197e-06 -3.8643865e-06 5.3668591e-07 -0.006542608 0 2829300 -0.0065426111 -0.0065426111 -1.6689076e-06 -1.7450141e-06 -3.79754e-06 5.358314e-07 -0.0065426111 0 2829400 -0.006542614 -0.006542614 -1.6375518e-06 -1.7150861e-06 -3.7321441e-06 5.3457466e-07 -0.006542614 0 2829500 -0.0065426169 -0.0065426169 -1.6070124e-06 -1.6858188e-06 -3.6681652e-06 5.3294668e-07 -0.0065426169 0 2829600 -0.0065426198 -0.0065426198 -1.5772633e-06 -1.6571961e-06 -3.6055704e-06 5.3097659e-07 -0.0065426198 0 2829700 -0.0065426226 -0.0065426226 -1.5482793e-06 -1.6292021e-06 -3.5443274e-06 5.2869169e-07 -0.0065426226 0 2829800 -0.0065426253 -0.0065426253 -1.5200362e-06 -1.6018214e-06 -3.4844048e-06 5.2611765e-07 -0.0065426253 0 2829900 -0.0065426279 -0.0065426279 -1.4925108e-06 -1.5750391e-06 -3.4257719e-06 5.2327856e-07 -0.0065426279 0 2830000 -0.0065426306 -0.0065426306 -1.4656808e-06 -1.5488405e-06 -3.3683988e-06 5.2019695e-07 -0.0065426306 0 2830100 -0.0065426331 -0.0065426331 -1.4395244e-06 -1.5232113e-06 -3.3122561e-06 5.1689405e-07 -0.0065426331 0 2830200 -0.0065426356 -0.0065426356 -1.414021e-06 -1.4981377e-06 -3.2573151e-06 5.1338971e-07 -0.0065426356 0 2830300 -0.0065426381 -0.0065426381 -1.3891506e-06 -1.4736063e-06 -3.2035479e-06 5.0970252e-07 -0.0065426381 0 2830400 -0.0065426405 -0.0065426405 -1.3648937e-06 -1.4496037e-06 -3.1509273e-06 5.0584992e-07 -0.0065426405 0 2830500 -0.0065426428 -0.0065426428 -1.3412318e-06 -1.4261172e-06 -3.0994264e-06 5.0184821e-07 -0.0065426428 0 2830600 -0.0065426451 -0.0065426451 -1.318147e-06 -1.4031344e-06 -3.0490192e-06 4.9771268e-07 -0.0065426451 0 2830700 -0.0065426474 -0.0065426474 -1.2956219e-06 -1.3806429e-06 -2.9996803e-06 4.9345762e-07 -0.0065426474 0 2830800 -0.0065426496 -0.0065426496 -1.2736398e-06 -1.358631e-06 -2.9513848e-06 4.8909638e-07 -0.0065426496 0 2830900 -0.0065426518 -0.0065426518 -1.2521847e-06 -1.3370872e-06 -2.9041084e-06 4.8464147e-07 -0.0065426518 0 2831000 -0.006542654 -0.006542654 -1.231241e-06 -1.3160001e-06 -2.8578274e-06 4.8010452e-07 -0.006542654 0 2831100 -0.0065426561 -0.0065426561 -1.2107937e-06 -1.2953588e-06 -2.8125187e-06 4.7549644e-07 -0.0065426561 0 2831200 -0.0065426581 -0.0065426581 -1.1908282e-06 -1.2751525e-06 -2.7681596e-06 4.7082738e-07 -0.0065426581 0 2831300 -0.0065426602 -0.0065426602 -1.1713307e-06 -1.2553709e-06 -2.724728e-06 4.6610681e-07 -0.0065426602 0 2831400 -0.0065426622 -0.0065426622 -1.1522876e-06 -1.2360038e-06 -2.6822024e-06 4.6134356e-07 -0.0065426622 0 2831500 -0.0065426641 -0.0065426641 -1.1336858e-06 -1.2170413e-06 -2.6405618e-06 4.5654582e-07 -0.0065426641 0 2831600 -0.006542666 -0.006542666 -1.1155127e-06 -1.1984738e-06 -2.5997856e-06 4.5172124e-07 -0.006542666 0 2831700 -0.0065426679 -0.0065426679 -1.0977562e-06 -1.1802918e-06 -2.5598537e-06 4.4687694e-07 -0.0065426679 0 2831800 -0.0065426698 -0.0065426698 -1.0804044e-06 -1.1624861e-06 -2.5207465e-06 4.4201949e-07 -0.0065426698 0 2831900 -0.0065426716 -0.0065426716 -1.0634459e-06 -1.1450479e-06 -2.4824449e-06 4.3715502e-07 -0.0065426716 0 2832000 -0.0065426734 -0.0065426734 -1.0468699e-06 -1.1279685e-06 -2.4449303e-06 4.3228918e-07 -0.0065426734 0 2832100 -0.0065426752 -0.0065426752 -1.0306655e-06 -1.1112392e-06 -2.4081844e-06 4.2742723e-07 -0.0065426752 0 2832200 -0.006542677 -0.006542677 -1.0148224e-06 -1.094852e-06 -2.3721893e-06 4.2257402e-07 -0.006542677 0 2832300 -0.0065426787 -0.0065426787 -9.9933081e-07 -1.0787986e-06 -2.3369278e-06 4.1773402e-07 -0.0065426787 0 2832400 -0.0065426804 -0.0065426804 -9.8418094e-07 -1.0630712e-06 -2.302383e-06 4.1291136e-07 -0.0065426804 0 2832500 -0.006542682 -0.006542682 -9.693635e-07 -1.0476623e-06 -2.2685381e-06 4.0810984e-07 -0.006542682 0 2832600 -0.0065426837 -0.0065426837 -9.5486943e-07 -1.0325642e-06 -2.2353771e-06 4.0333296e-07 -0.0065426837 0 2832700 -0.0065426853 -0.0065426853 -9.4068999e-07 -1.0177697e-06 -2.2028842e-06 3.9858391e-07 -0.0065426853 0 2832800 -0.0065426869 -0.0065426869 -9.268167e-07 -1.0032717e-06 -2.171044e-06 3.9386561e-07 -0.0065426869 0 2832900 -0.0065426885 -0.0065426885 -9.1324135e-07 -9.8906323e-07 -2.1398416e-06 3.8918075e-07 -0.0065426885 0 2833000 -0.00654269 -0.00654269 -8.9995599e-07 -9.7513761e-07 -2.1092621e-06 3.8453176e-07 -0.00654269 0 2833100 -0.0065426915 -0.0065426915 -8.8695291e-07 -9.6148822e-07 -2.0792914e-06 3.7992087e-07 -0.0065426915 0 2833200 -0.006542693 -0.006542693 -8.7422466e-07 -9.4810864e-07 -2.0499154e-06 3.7535006e-07 -0.006542693 0 2833300 -0.0065426945 -0.0065426945 -8.61764e-07 -9.3499261e-07 -2.0211205e-06 3.7082115e-07 -0.0065426945 0 2833400 -0.006542696 -0.006542696 -8.4956392e-07 -9.2213402e-07 -1.9928935e-06 3.6633577e-07 -0.006542696 0 2833500 -0.0065426974 -0.0065426974 -8.3761761e-07 -9.0952693e-07 -1.9652213e-06 3.6189535e-07 -0.0065426974 0 2833600 -0.0065426988 -0.0065426988 -8.259185e-07 -8.9716552e-07 -1.9380912e-06 3.575012e-07 -0.0065426988 0 2833700 -0.0065427002 -0.0065427002 -8.1446019e-07 -8.8504414e-07 -1.9114909e-06 3.5315446e-07 -0.0065427002 0 2833800 -0.0065427016 -0.0065427016 -8.0323648e-07 -8.7315728e-07 -1.8854083e-06 3.4885613e-07 -0.0065427016 0 2833900 -0.006542703 -0.006542703 -7.9224137e-07 -8.6149955e-07 -1.8598316e-06 3.4460706e-07 -0.006542703 0 2834000 -0.0065427043 -0.0065427043 -7.8146901e-07 -8.5006569e-07 -1.8347494e-06 3.4040803e-07 -0.0065427043 0 2834100 -0.0065427056 -0.0065427056 -7.7091377e-07 -8.388506e-07 -1.8101504e-06 3.3625966e-07 -0.0065427056 0 2834200 -0.0065427069 -0.0065427069 -7.6057014e-07 -8.2784927e-07 -1.7860236e-06 3.3216247e-07 -0.0065427069 0 2834300 -0.0065427082 -0.0065427082 -7.5043279e-07 -8.1705685e-07 -1.7623584e-06 3.281169e-07 -0.0065427082 0 2834400 -0.0065427095 -0.0065427095 -7.4049655e-07 -8.0646858e-07 -1.7391444e-06 3.2412329e-07 -0.0065427095 0 2834500 -0.0065427108 -0.0065427108 -7.3075641e-07 -7.9607983e-07 -1.7163713e-06 3.2018189e-07 -0.0065427108 0 2834600 -0.006542712 -0.006542712 -7.2120749e-07 -7.8588609e-07 -1.6940293e-06 3.1629286e-07 -0.006542712 0 2834700 -0.0065427132 -0.0065427132 -7.1184506e-07 -7.7588295e-07 -1.6721085e-06 3.1245631e-07 -0.0065427132 0 2834800 -0.0065427145 -0.0065427145 -7.0266451e-07 -7.6606611e-07 -1.6505997e-06 3.0867229e-07 -0.0065427145 0 2834893 -0.0065427156 -0.0065427156 -6.9428592e-07 -7.5709998e-07 -1.630958e-06 3.0520024e-07 -0.0065427156 0 Loop time of 46.3769 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065423351477 -0.00654271556506 -0.00654271557698 Force two-norm initial, final = 4.55004e-05 3.45216e-06 Force max component initial, final = 4.38718e-05 8.12711e-07 Final line search alpha, max atom move = 1 8.12711e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2711 | 1.2711 | 1.2711 | 0.0 | 2.74 Output | 0.064771 | 0.064771 | 0.064771 | 0.0 | 0.14 Modify | 0.068197 | 0.068197 | 0.068197 | 0.0 | 0.15 Other | | 3.56 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2834893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2834893 -0.0065464275 -0.0065464275 -0.0054487245 0.0014722361 8.1541796e-05 -0.017899951 -0.0065464275 0 2834900 -0.0065464378 -0.0065464378 -0.002007002 0.0021104859 0.0011484548 -0.0092799468 -0.0065464378 0 2835000 -0.0065464561 -0.0065464561 -4.760056e-06 3.6114207e-07 -9.5040212e-06 -5.1372888e-06 -0.0065464561 0 2835100 -0.0065464698 -0.0065464698 -4.6282757e-06 -2.8498768e-06 -9.3435929e-06 -1.6913573e-06 -0.0065464698 0 2835200 -0.0065464829 -0.0065464829 -4.5075948e-06 -2.7963074e-06 -9.1622842e-06 -1.5641928e-06 -0.0065464829 0 2835300 -0.0065464957 -0.0065464957 -4.3911461e-06 -2.7389201e-06 -8.9885553e-06 -1.4459628e-06 -0.0065464957 0 2835400 -0.0065465079 -0.0065465079 -4.2787458e-06 -2.6830208e-06 -8.8185409e-06 -1.3346756e-06 -0.0065465079 0 2835500 -0.0065465198 -0.0065465198 -4.1702233e-06 -2.6285744e-06 -8.6521494e-06 -1.229946e-06 -0.0065465198 0 2835600 -0.0065465312 -0.0065465312 -4.0654164e-06 -2.5755347e-06 -8.4893035e-06 -1.131411e-06 -0.0065465312 0 2835700 -0.0065465423 -0.0065465423 -3.9641706e-06 -2.5238574e-06 -8.3299271e-06 -1.0387273e-06 -0.0065465423 0 2835800 -0.0065465529 -0.0065465529 -3.8663389e-06 -2.4734999e-06 -8.1739464e-06 -9.5157044e-07 -0.0065465529 0 2835900 -0.0065465633 -0.0065465633 -3.7717812e-06 -2.4244214e-06 -8.0212885e-06 -8.6963354e-07 -0.0065465633 0 2836000 -0.0065465732 -0.0065465732 -3.680364e-06 -2.3765826e-06 -7.8718827e-06 -7.9262658e-07 -0.0065465732 0 2836100 -0.0065465829 -0.0065465829 -3.5919601e-06 -2.3299457e-06 -7.7256595e-06 -7.2027529e-07 -0.0065465829 0 2836200 -0.0065465922 -0.0065465922 -3.5064485e-06 -2.2844744e-06 -7.5825508e-06 -6.5232039e-07 -0.0065465922 0 2836300 -0.0065466013 -0.0065466013 -3.4237135e-06 -2.2401339e-06 -7.44249e-06 -5.8851672e-07 -0.0065466013 0 2836400 -0.0065466101 -0.0065466101 -3.343645e-06 -2.1968905e-06 -7.3054121e-06 -5.2863248e-07 -0.0065466101 0 2836500 -0.0065466186 -0.0065466186 -3.2661378e-06 -2.1547118e-06 -7.171253e-06 -4.7244845e-07 -0.0065466186 0 2836600 -0.0065466268 -0.0065466268 -3.1910915e-06 -2.1135666e-06 -7.0399505e-06 -4.1975744e-07 -0.0065466268 0 2836700 -0.0065466348 -0.0065466348 -3.1184105e-06 -2.073425e-06 -6.9114431e-06 -3.7036346e-07 -0.0065466348 0 2836800 -0.0065466426 -0.0065466426 -3.0480034e-06 -2.0342579e-06 -6.785671e-06 -3.2408124e-07 -0.0065466426 0 2836900 -0.0065466501 -0.0065466501 -2.9797828e-06 -1.9960374e-06 -6.6625753e-06 -2.8073558e-07 -0.0065466501 0 2837000 -0.0065466574 -0.0065466574 -2.9136653e-06 -1.9587364e-06 -6.5420986e-06 -2.4016085e-07 -0.0065466574 0 2837100 -0.0065466645 -0.0065466645 -2.8495713e-06 -1.922329e-06 -6.4241845e-06 -2.0220041e-07 -0.0065466645 0 2837200 -0.0065466714 -0.0065466714 -2.7874246e-06 -1.88679e-06 -6.3087777e-06 -1.6670619e-07 -0.0065466714 0 2837300 -0.0065466781 -0.0065466781 -2.7271525e-06 -1.8520952e-06 -6.1958241e-06 -1.3353817e-07 -0.0065466781 0 2837400 -0.0065466846 -0.0065466846 -2.6686852e-06 -1.818221e-06 -6.0852707e-06 -1.0256396e-07 -0.0065466846 0 2837500 -0.006546691 -0.006546691 -2.6119563e-06 -1.7851448e-06 -5.9770657e-06 -7.3658418e-08 -0.006546691 0 2837600 -0.0065466971 -0.0065466971 -2.556902e-06 -1.7528446e-06 -5.871158e-06 -4.6703212e-08 -0.0065466971 0 2837700 -0.0065467031 -0.0065467031 -2.5034612e-06 -1.7212993e-06 -5.767498e-06 -2.1586465e-08 -0.0065467031 0 2837800 -0.006546709 -0.006546709 -2.4515758e-06 -1.6904882e-06 -5.6660368e-06 1.7975619e-09 -0.006546709 0 2837900 -0.0065467147 -0.0065467147 -2.4011897e-06 -1.6603916e-06 -5.5667265e-06 2.3548832e-08 -0.0065467147 0 2838000 -0.0065467203 -0.0065467203 -2.3522495e-06 -1.6309901e-06 -5.4695203e-06 4.3761864e-08 -0.0065467203 0 2838100 -0.0065467257 -0.0065467257 -2.3047039e-06 -1.6022653e-06 -5.3743724e-06 6.2525974e-08 -0.0065467257 0 2838200 -0.006546731 -0.006546731 -2.2585037e-06 -1.574199e-06 -5.2812378e-06 7.9925581e-08 -0.006546731 0 2838300 -0.0065467361 -0.0065467361 -2.2136019e-06 -1.5467737e-06 -5.1900726e-06 9.6040516e-08 -0.0065467361 0 2838400 -0.0065467411 -0.0065467411 -2.1699533e-06 -1.5199725e-06 -5.1008335e-06 1.1094616e-07 -0.0065467411 0 2838500 -0.0065467461 -0.0065467461 -2.1275145e-06 -1.493779e-06 -5.0134783e-06 1.2471382e-07 -0.0065467461 0 2838600 -0.0065467509 -0.0065467509 -2.0862441e-06 -1.4681773e-06 -4.9279659e-06 1.3741082e-07 -0.0065467509 0 2838700 -0.0065467555 -0.0065467555 -2.0461022e-06 -1.443152e-06 -4.8442556e-06 1.4910082e-07 -0.0065467555 0 2838800 -0.0065467601 -0.0065467601 -2.0070506e-06 -1.418688e-06 -4.7623078e-06 1.5984394e-07 -0.0065467601 0 2838900 -0.0065467646 -0.0065467646 -1.9690525e-06 -1.3947708e-06 -4.6820837e-06 1.6969698e-07 -0.0065467646 0 2839000 -0.006546769 -0.006546769 -1.9320727e-06 -1.3713864e-06 -4.6035454e-06 1.7871364e-07 -0.006546769 0 2839100 -0.0065467732 -0.0065467732 -1.8960773e-06 -1.348521e-06 -4.5266556e-06 1.8694459e-07 -0.0065467732 0 2839200 -0.0065467774 -0.0065467774 -1.8610339e-06 -1.3261615e-06 -4.4513779e-06 1.9443772e-07 -0.0065467774 0 2839300 -0.0065467815 -0.0065467815 -1.8269111e-06 -1.3042947e-06 -4.3776767e-06 2.0123826e-07 -0.0065467815 0 2839400 -0.0065467855 -0.0065467855 -1.7936788e-06 -1.2829084e-06 -4.305517e-06 2.073889e-07 -0.0065467855 0 2839500 -0.0065467895 -0.0065467895 -1.7613084e-06 -1.2619902e-06 -4.2348648e-06 2.1292997e-07 -0.0065467895 0 2839600 -0.0065467933 -0.0065467933 -1.7297718e-06 -1.2415285e-06 -4.1656866e-06 2.1789957e-07 -0.0065467933 0 2839700 -0.0065467971 -0.0065467971 -1.6990426e-06 -1.2215116e-06 -4.0979497e-06 2.223336e-07 -0.0065467971 0 2839800 -0.0065468008 -0.0065468008 -1.6690948e-06 -1.2019284e-06 -4.0316221e-06 2.2626601e-07 -0.0065468008 0 2839900 -0.0065468044 -0.0065468044 -1.639904e-06 -1.1827682e-06 -3.9666725e-06 2.2972881e-07 -0.0065468044 0 2840000 -0.006546808 -0.006546808 -1.6114461e-06 -1.1640203e-06 -3.9030702e-06 2.3275224e-07 -0.006546808 0 2840100 -0.0065468114 -0.0065468114 -1.5836983e-06 -1.1456745e-06 -3.8407853e-06 2.3536476e-07 -0.0065468114 0 2840200 -0.0065468149 -0.0065468149 -1.5566387e-06 -1.1277209e-06 -3.7797884e-06 2.3759331e-07 -0.0065468149 0 2840300 -0.0065468182 -0.0065468182 -1.5302458e-06 -1.1101497e-06 -3.7200508e-06 2.3946324e-07 -0.0065468182 0 2840400 -0.0065468215 -0.0065468215 -1.5044992e-06 -1.0929516e-06 -3.6615445e-06 2.4099849e-07 -0.0065468215 0 2840500 -0.0065468247 -0.0065468247 -1.4793793e-06 -1.0761174e-06 -3.6042419e-06 2.4222159e-07 -0.0065468247 0 2840600 -0.0065468279 -0.0065468279 -1.4548669e-06 -1.0596382e-06 -3.5481163e-06 2.4315385e-07 -0.0065468279 0 2840700 -0.006546831 -0.006546831 -1.4309438e-06 -1.0435053e-06 -3.4931414e-06 2.4381527e-07 -0.006546831 0 2840800 -0.0065468341 -0.0065468341 -1.4075923e-06 -1.0277103e-06 -3.4392914e-06 2.4422479e-07 -0.0065468341 0 2840900 -0.0065468371 -0.0065468371 -1.3847954e-06 -1.0122449e-06 -3.3865413e-06 2.4440018e-07 -0.0065468371 0 2841000 -0.0065468401 -0.0065468401 -1.3625365e-06 -9.9710121e-07 -3.3348665e-06 2.4435821e-07 -0.0065468401 0 2841100 -0.006546843 -0.006546843 -1.3407999e-06 -9.8227143e-07 -3.284243e-06 2.441147e-07 -0.006546843 0 2841200 -0.0065468459 -0.0065468459 -1.3195702e-06 -9.6774798e-07 -3.2346472e-06 2.436845e-07 -0.0065468459 0 2841300 -0.0065468487 -0.0065468487 -1.2988327e-06 -9.5352351e-07 -3.1860561e-06 2.4308159e-07 -0.0065468487 0 2841400 -0.0065468514 -0.0065468514 -1.278573e-06 -9.3959085e-07 -3.1384475e-06 2.4231918e-07 -0.0065468514 0 2841500 -0.0065468542 -0.0065468542 -1.2587775e-06 -9.2594299e-07 -3.0917992e-06 2.4140966e-07 -0.0065468542 0 2841600 -0.0065468568 -0.0065468568 -1.2394328e-06 -9.1257317e-07 -3.0460898e-06 2.4036466e-07 -0.0065468568 0 2841700 -0.0065468595 -0.0065468595 -1.220526e-06 -8.9947475e-07 -3.0012984e-06 2.3919517e-07 -0.0065468595 0 2841800 -0.0065468621 -0.0065468621 -1.2020447e-06 -8.866413e-07 -2.9574043e-06 2.3791146e-07 -0.0065468621 0 2841900 -0.0065468646 -0.0065468646 -1.183977e-06 -8.7406652e-07 -2.9143877e-06 2.3652325e-07 -0.0065468646 0 2842000 -0.0065468672 -0.0065468672 -1.1663112e-06 -8.617443e-07 -2.8722288e-06 2.350396e-07 -0.0065468672 0 2842100 -0.0065468696 -0.0065468696 -1.149036e-06 -8.4966871e-07 -2.8309085e-06 2.3346908e-07 -0.0065468696 0 2842200 -0.0065468721 -0.0065468721 -1.1321408e-06 -8.3783392e-07 -2.7904081e-06 2.3181969e-07 -0.0065468721 0 2842300 -0.0065468745 -0.0065468745 -1.1156149e-06 -8.2623429e-07 -2.7507093e-06 2.3009897e-07 -0.0065468745 0 2842400 -0.0065468769 -0.0065468769 -1.0994482e-06 -8.1486431e-07 -2.7117942e-06 2.2831395e-07 -0.0065468769 0 2842500 -0.0065468792 -0.0065468792 -1.0836309e-06 -8.0371861e-07 -2.6736453e-06 2.2647125e-07 -0.0065468792 0 2842600 -0.0065468815 -0.0065468815 -1.0681535e-06 -7.9279196e-07 -2.6362455e-06 2.2457707e-07 -0.0065468815 0 2842700 -0.0065468838 -0.0065468838 -1.0530068e-06 -7.8207929e-07 -2.5995783e-06 2.2263721e-07 -0.0065468838 0 2842800 -0.006546886 -0.006546886 -1.0381819e-06 -7.7157562e-07 -2.5636271e-06 2.206571e-07 -0.006546886 0 2842900 -0.0065468882 -0.0065468882 -1.0236702e-06 -7.6127611e-07 -2.5283762e-06 2.1864183e-07 -0.0065468882 0 2843000 -0.0065468904 -0.0065468904 -1.0094633e-06 -7.5117604e-07 -2.4938099e-06 2.1659613e-07 -0.0065468904 0 2843100 -0.0065468926 -0.0065468926 -9.9555313e-07 -7.4127083e-07 -2.459913e-06 2.1452446e-07 -0.0065468926 0 2843200 -0.0065468947 -0.0065468947 -9.8193192e-07 -7.3155598e-07 -2.4266707e-06 2.1243095e-07 -0.0065468947 0 2843300 -0.0065468968 -0.0065468968 -9.6859203e-07 -7.2202715e-07 -2.3940684e-06 2.1031948e-07 -0.0065468968 0 2843400 -0.0065468989 -0.0065468989 -9.5552612e-07 -7.1268006e-07 -2.362092e-06 2.0819364e-07 -0.0065468989 0 2843500 -0.0065469009 -0.0065469009 -9.4272708e-07 -7.0351058e-07 -2.3307275e-06 2.060568e-07 -0.0065469009 0 2843600 -0.0065469029 -0.0065469029 -9.3018799e-07 -6.9451464e-07 -2.2999614e-06 2.0391206e-07 -0.0065469029 0 2843700 -0.0065469049 -0.0065469049 -9.1790216e-07 -6.8568832e-07 -2.2697805e-06 2.0176236e-07 -0.0065469049 0 2843800 -0.0065469069 -0.0065469069 -9.0586309e-07 -6.7702776e-07 -2.2401719e-06 1.9961038e-07 -0.0065469069 0 2843900 -0.0065469088 -0.0065469088 -8.940645e-07 -6.6852922e-07 -2.2111229e-06 1.9745864e-07 -0.0065469088 0 2844000 -0.0065469107 -0.0065469107 -8.8250026e-07 -6.6018904e-07 -2.1826212e-06 1.9530944e-07 -0.0065469107 0 2844100 -0.0065469126 -0.0065469126 -8.7116447e-07 -6.5200365e-07 -2.1546547e-06 1.9316495e-07 -0.0065469126 0 2844200 -0.0065469145 -0.0065469145 -8.6005138e-07 -6.4396959e-07 -2.1272117e-06 1.9102713e-07 -0.0065469145 0 2844300 -0.0065469163 -0.0065469163 -8.491554e-07 -6.3608343e-07 -2.1002806e-06 1.8889785e-07 -0.0065469163 0 2844400 -0.0065469182 -0.0065469182 -8.3847114e-07 -6.2834191e-07 -2.0738503e-06 1.8677877e-07 -0.0065469182 0 2844500 -0.00654692 -0.00654692 -8.2799333e-07 -6.2074177e-07 -2.0479097e-06 1.8467145e-07 -0.00654692 0 2844600 -0.0065469218 -0.0065469218 -8.1771688e-07 -6.1327988e-07 -2.0224481e-06 1.8257734e-07 -0.0065469218 0 2844700 -0.0065469235 -0.0065469235 -8.0763683e-07 -6.0595317e-07 -1.997455e-06 1.8049771e-07 -0.0065469235 0 2844800 -0.0065469253 -0.0065469253 -7.9774838e-07 -5.9875864e-07 -1.9729203e-06 1.784338e-07 -0.0065469253 0 2844893 -0.0065469269 -0.0065469269 -7.8871998e-07 -5.921838e-07 -1.9505055e-06 1.765294e-07 -0.0065469269 0 Loop time of 46.2449 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654642746719 -0.00654692684683 -0.00654692686396 Force two-norm initial, final = 4.90264e-05 4.13893e-06 Force max component initial, final = 4.73715e-05 9.91702e-07 Final line search alpha, max atom move = 1 9.91702e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.447 | 41.447 | 41.447 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.06 | 1.06 | 1.06 | 0.0 | 2.29 Output | 0.023717 | 0.023717 | 0.023717 | 0.0 | 0.05 Modify | 0.072572 | 0.072572 | 0.072572 | 0.0 | 0.16 Other | | 3.641 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2844893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2844893 -0.0065507473 -0.0065507473 -0.0055233241 0.0013560979 0.00055605289 -0.018482123 -0.0065507473 0 2844900 -0.0065507584 -0.0065507584 -0.0020326311 0.0020477348 0.001466634 -0.0096122621 -0.0065507584 0 2845000 -0.0065507793 -0.0065507793 -4.7969899e-06 1.5074348e-06 -9.5084764e-06 -6.389928e-06 -0.0065507793 0 2845100 -0.0065507951 -0.0065507951 -4.6665586e-06 -1.3882169e-06 -9.8943064e-06 -2.7171524e-06 -0.0065507951 0 2845200 -0.0065508104 -0.0065508104 -4.5461835e-06 -1.3606754e-06 -9.7113998e-06 -2.5664753e-06 -0.0065508104 0 2845300 -0.0065508252 -0.0065508252 -4.4300529e-06 -1.3299338e-06 -9.5347403e-06 -2.4254846e-06 -0.0065508252 0 2845400 -0.0065508396 -0.0065508396 -4.3179827e-06 -1.3001821e-06 -9.3617055e-06 -2.2920604e-06 -0.0065508396 0 2845500 -0.0065508534 -0.0065508534 -4.2098013e-06 -1.271389e-06 -9.192213e-06 -2.165802e-06 -0.0065508534 0 2845600 -0.0065508668 -0.0065508668 -4.1053456e-06 -1.2435154e-06 -9.0261905e-06 -2.046331e-06 -0.0065508668 0 2845700 -0.0065508798 -0.0065508798 -4.0044601e-06 -1.2165238e-06 -8.8635674e-06 -1.933289e-06 -0.0065508798 0 2845800 -0.0065508923 -0.0065508923 -3.9069967e-06 -1.1903788e-06 -8.7042747e-06 -1.8263366e-06 -0.0065508923 0 2845900 -0.0065509045 -0.0065509045 -3.8128145e-06 -1.1650466e-06 -8.5482446e-06 -1.7251522e-06 -0.0065509045 0 2846000 -0.0065509163 -0.0065509163 -3.721779e-06 -1.1404951e-06 -8.3954108e-06 -1.6294312e-06 -0.0065509163 0 2846100 -0.0065509277 -0.0065509277 -3.6337623e-06 -1.1166935e-06 -8.2457083e-06 -1.5388851e-06 -0.0065509277 0 2846200 -0.0065509388 -0.0065509388 -3.5486423e-06 -1.0936128e-06 -8.0990734e-06 -1.4532406e-06 -0.0065509388 0 2846300 -0.0065509495 -0.0065509495 -3.4663025e-06 -1.0712249e-06 -7.9554438e-06 -1.3722388e-06 -0.0065509495 0 2846400 -0.00655096 -0.00655096 -3.386632e-06 -1.0495035e-06 -7.8147582e-06 -1.2956343e-06 -0.00655096 0 2846500 -0.0065509701 -0.0065509701 -3.3095248e-06 -1.0284231e-06 -7.6769566e-06 -1.2231947e-06 -0.0065509701 0 2846600 -0.00655098 -0.00655098 -3.2348799e-06 -1.0079595e-06 -7.5419803e-06 -1.1546998e-06 -0.00655098 0 2846700 -0.0065509895 -0.0065509895 -3.1626007e-06 -9.8808979e-07 -7.4097715e-06 -1.0899409e-06 -0.0065509895 0 2846800 -0.0065509988 -0.0065509988 -3.0925953e-06 -9.6879184e-07 -7.2802736e-06 -1.0287203e-06 -0.0065509988 0 2846900 -0.0065510079 -0.0065510079 -3.0247755e-06 -9.5004462e-07 -7.1534312e-06 -9.7085073e-07 -0.0065510079 0 2847000 -0.0065510167 -0.0065510167 -2.9590575e-06 -9.3182801e-07 -7.0291898e-06 -9.1615458e-07 -0.0065510167 0 2847100 -0.0065510252 -0.0065510252 -2.8953608e-06 -9.1412279e-07 -6.9074961e-06 -8.6446364e-07 -0.0065510252 0 2847200 -0.0065510336 -0.0065510336 -2.8336089e-06 -8.9691059e-07 -6.7882976e-06 -8.1561854e-07 -0.0065510336 0 2847300 -0.0065510417 -0.0065510417 -2.7737283e-06 -8.801738e-07 -6.671543e-06 -7.6946819e-07 -0.0065510417 0 2847400 -0.0065510496 -0.0065510496 -2.715649e-06 -8.6389562e-07 -6.5571819e-06 -7.2586946e-07 -0.0065510496 0 2847500 -0.0065510573 -0.0065510573 -2.6593038e-06 -8.4805994e-07 -6.4451649e-06 -6.8468667e-07 -0.0065510573 0 2847600 -0.0065510649 -0.0065510649 -2.6046287e-06 -8.3265133e-07 -6.3354434e-06 -6.4579128e-07 -0.0065510649 0 2847700 -0.0065510722 -0.0065510722 -2.5515622e-06 -8.1765505e-07 -6.22797e-06 -6.0906145e-07 -0.0065510722 0 2847800 -0.0065510793 -0.0065510793 -2.5000455e-06 -8.0305694e-07 -6.1226978e-06 -5.7438173e-07 -0.0065510793 0 2847900 -0.0065510863 -0.0065510863 -2.4500225e-06 -7.8884346e-07 -6.0195813e-06 -5.4164274e-07 -0.0065510863 0 2848000 -0.0065510931 -0.0065510931 -2.4014392e-06 -7.7500158e-07 -5.9185754e-06 -5.1074075e-07 -0.0065510931 0 2848100 -0.0065510998 -0.0065510998 -2.3542442e-06 -7.6151888e-07 -5.8196362e-06 -4.8157752e-07 -0.0065510998 0 2848200 -0.0065511063 -0.0065511063 -2.3083879e-06 -7.4838336e-07 -5.7227204e-06 -4.5405992e-07 -0.0065511063 0 2848300 -0.0065511127 -0.0065511127 -2.263823e-06 -7.355836e-07 -5.6277858e-06 -4.2809972e-07 -0.0065511127 0 2848400 -0.0065511189 -0.0065511189 -2.2205042e-06 -7.2310857e-07 -5.5347907e-06 -4.0361331e-07 -0.0065511189 0 2848500 -0.006551125 -0.006551125 -2.1783879e-06 -7.1094771e-07 -5.4436945e-06 -3.8052142e-07 -0.006551125 0 2848600 -0.0065511309 -0.0065511309 -2.1374324e-06 -6.9909085e-07 -5.3544572e-06 -3.5874898e-07 -0.0065511309 0 2848700 -0.0065511367 -0.0065511367 -2.0975976e-06 -6.8752826e-07 -5.2670397e-06 -3.3822482e-07 -0.0065511367 0 2848800 -0.0065511424 -0.0065511424 -2.0588452e-06 -6.7625056e-07 -5.1814036e-06 -3.1888152e-07 -0.0065511424 0 2848900 -0.006551148 -0.006551148 -2.0211384e-06 -6.6524875e-07 -5.0975113e-06 -3.0065518e-07 -0.006551148 0 2849000 -0.0065511535 -0.0065511535 -1.9844417e-06 -6.5451417e-07 -5.0153258e-06 -2.8348527e-07 -0.0065511535 0 2849100 -0.0065511588 -0.0065511588 -1.9487213e-06 -6.440385e-07 -4.934811e-06 -2.6731442e-07 -0.0065511588 0 2849200 -0.0065511641 -0.0065511641 -1.9139445e-06 -6.3381372e-07 -4.8559314e-06 -2.5208828e-07 -0.0065511641 0 2849300 -0.0065511692 -0.0065511692 -1.88008e-06 -6.2383213e-07 -4.7786524e-06 -2.3775536e-07 -0.0065511692 0 2849400 -0.0065511742 -0.0065511742 -1.8470977e-06 -6.1408629e-07 -4.7029399e-06 -2.2426687e-07 -0.0065511742 0 2849500 -0.0065511792 -0.0065511792 -1.8149687e-06 -6.0456909e-07 -4.6287604e-06 -2.1157658e-07 -0.0065511792 0 2849600 -0.006551184 -0.006551184 -1.7836652e-06 -5.9527362e-07 -4.5560814e-06 -1.9964069e-07 -0.006551184 0 2849700 -0.0065511888 -0.0065511888 -1.7531606e-06 -5.8619328e-07 -4.4848707e-06 -1.8841775e-07 -0.0065511888 0 2849800 -0.0065511935 -0.0065511935 -1.723429e-06 -5.7732165e-07 -4.415097e-06 -1.7786845e-07 -0.0065511935 0 2849900 -0.006551198 -0.006551198 -1.6944459e-06 -5.686526e-07 -4.3467296e-06 -1.6795555e-07 -0.006551198 0 2850000 -0.0065512025 -0.0065512025 -1.6661874e-06 -5.6018019e-07 -4.2797382e-06 -1.5864381e-07 -0.0065512025 0 2850100 -0.006551207 -0.006551207 -1.6386307e-06 -5.518987e-07 -4.2140935e-06 -1.4989985e-07 -0.006551207 0 2850200 -0.0065512113 -0.0065512113 -1.6117537e-06 -5.4380261e-07 -4.1497666e-06 -1.4169202e-07 -0.0065512113 0 2850300 -0.0065512735 -0.0065512735 -1.5936284e-06 -4.545952e-07 -4.2175203e-06 -1.0876962e-07 -0.0065512735 0 2850400 -0.0065512778 -0.0065512778 -1.5677399e-06 -5.3109487e-07 -4.0489996e-06 -1.2312507e-07 -0.0065512778 0 2850500 -0.0065512819 -0.0065512819 -1.5425728e-06 -5.2370929e-07 -3.9876962e-06 -1.1631288e-07 -0.0065512819 0 2850600 -0.006551286 -0.006551286 -1.5180121e-06 -5.1623517e-07 -3.9278709e-06 -1.0993014e-07 -0.006551286 0 2850700 -0.0065513479 -0.0065513479 -2.4985224e-05 -1.7033665e-05 -5.5765077e-05 -2.156929e-06 -0.0065513479 0 2850800 -0.0065513519 -0.0065513519 -1.4784297e-06 -4.6212639e-07 -3.8869696e-06 -8.6193236e-08 -0.0065513519 0 2850900 -0.0065513558 -0.0065513558 -1.4553501e-06 -4.9762788e-07 -3.7792001e-06 -8.9222304e-08 -0.0065513558 0 2851000 -0.0065513596 -0.0065513596 -1.4328395e-06 -4.9083768e-07 -3.7233668e-06 -8.431398e-08 -0.0065513596 0 2851100 -0.0065513634 -0.0065513634 -1.4108555e-06 -4.8406852e-07 -3.6687654e-06 -7.9732575e-08 -0.0065513634 0 2851200 -0.0065513672 -0.0065513672 -1.3893823e-06 -4.7744212e-07 -3.6152457e-06 -7.5459206e-08 -0.0065513672 0 2851300 -0.0065513708 -0.0065513708 -1.368405e-06 -4.7095494e-07 -3.562784e-06 -7.147591e-08 -0.0065513708 0 2851400 -0.0065513744 -0.0065513744 -1.3479088e-06 -4.6460323e-07 -3.5113574e-06 -6.7765692e-08 -0.0065513744 0 2851500 -0.006551378 -0.006551378 -1.3278798e-06 -4.5838335e-07 -3.4609435e-06 -6.4312474e-08 -0.006551378 0 2851600 -0.0065513815 -0.0065513815 -1.3083044e-06 -4.5229179e-07 -3.4115203e-06 -6.1101032e-08 -0.0065513815 0 2851700 -0.006551385 -0.006551385 -1.2891695e-06 -4.4632514e-07 -3.3630663e-06 -5.8116996e-08 -0.006551385 0 2851800 -0.0065513884 -0.0065513884 -1.2704625e-06 -4.4048012e-07 -3.3155606e-06 -5.5346765e-08 -0.0065513884 0 2851900 -0.0065513917 -0.0065513917 -1.2521712e-06 -4.3475353e-07 -3.2689825e-06 -5.2777472e-08 -0.0065513917 0 2852000 -0.006551395 -0.006551395 -1.2342837e-06 -4.2914227e-07 -3.223312e-06 -5.0396955e-08 -0.006551395 0 2852100 -0.0065513983 -0.0065513983 -1.2167888e-06 -4.2364336e-07 -3.1785293e-06 -4.8193737e-08 -0.0065513983 0 2852200 -0.0065514015 -0.0065514015 -1.1996754e-06 -4.1825392e-07 -3.1346152e-06 -4.615692e-08 -0.0065514015 0 2852300 -0.0065514047 -0.0065514047 -1.1829328e-06 -4.1297113e-07 -3.0915509e-06 -4.4276277e-08 -0.0065514047 0 2852400 -0.0065514078 -0.0065514078 -1.1665507e-06 -4.0779227e-07 -3.0493179e-06 -4.2542088e-08 -0.0065514078 0 2852500 -0.0065514109 -0.0065514109 -1.1505194e-06 -4.027147e-07 -3.0078982e-06 -4.0945191e-08 -0.0065514109 0 2852600 -0.006551414 -0.006551414 -1.134829e-06 -3.9773588e-07 -2.9672741e-06 -3.9476918e-08 -0.006551414 0 2852700 -0.006551417 -0.006551417 -1.1194703e-06 -3.9285331e-07 -2.9274285e-06 -3.8129101e-08 -0.006551417 0 2852800 -0.00655142 -0.00655142 -1.1044343e-06 -3.8806461e-07 -2.8883444e-06 -3.6894018e-08 -0.00655142 0 2852900 -0.0065514229 -0.0065514229 -1.0897124e-06 -3.8336742e-07 -2.8500053e-06 -3.5764379e-08 -0.0065514229 0 2853000 -0.0065514258 -0.0065514258 -1.075296e-06 -3.7875951e-07 -2.8123952e-06 -3.473331e-08 -0.0065514258 0 2853100 -0.0065514287 -0.0065514287 -1.0611771e-06 -3.7423868e-07 -2.7754982e-06 -3.3794311e-08 -0.0065514287 0 2853200 -0.0065514315 -0.0065514315 -1.0473477e-06 -3.6980278e-07 -2.7392989e-06 -3.2941246e-08 -0.0065514315 0 2853300 -0.0065514343 -0.0065514343 -1.0338001e-06 -3.6544977e-07 -2.7037822e-06 -3.2168356e-08 -0.0065514343 0 2853400 -0.006551437 -0.006551437 -1.0205271e-06 -3.6117763e-07 -2.6689334e-06 -3.1470164e-08 -0.006551437 0 2853500 -0.0065514398 -0.0065514398 -1.0075213e-06 -3.569844e-07 -2.634738e-06 -3.0841551e-08 -0.0065514398 0 2853600 -0.0065514425 -0.0065514425 -9.9477594e-07 -3.5286821e-07 -2.6011819e-06 -3.0277665e-08 -0.0065514425 0 2853700 -0.0065514451 -0.0065514451 -9.8228417e-07 -3.4882722e-07 -2.5682514e-06 -2.9773927e-08 -0.0065514451 0 2853800 -0.0065514478 -0.0065514478 -9.700395e-07 -3.4485963e-07 -2.5359328e-06 -2.9326045e-08 -0.0065514478 0 2853900 -0.0065514504 -0.0065514504 -9.5803561e-07 -3.4096372e-07 -2.5042132e-06 -2.892997e-08 -0.0065514504 0 2854000 -0.0065514529 -0.0065514529 -9.4626636e-07 -3.371378e-07 -2.4730794e-06 -2.8581879e-08 -0.0065514529 0 2854100 -0.0065514555 -0.0065514555 -9.3472581e-07 -3.3338023e-07 -2.442519e-06 -2.8278174e-08 -0.0065514555 0 2854200 -0.006551458 -0.006551458 -9.234082e-07 -3.2968943e-07 -2.4125197e-06 -2.8015493e-08 -0.006551458 0 2854300 -0.0065514605 -0.0065514605 -9.1230793e-07 -3.2606383e-07 -2.3830693e-06 -2.7790634e-08 -0.0065514605 0 2854400 -0.0065514629 -0.0065514629 -9.0141957e-07 -3.2250195e-07 -2.3541562e-06 -2.7600613e-08 -0.0065514629 0 2854500 -0.0065514654 -0.0065514654 -8.9073786e-07 -3.190023e-07 -2.3257687e-06 -2.7442623e-08 -0.0065514654 0 2854600 -0.0065514678 -0.0065514678 -8.8025771e-07 -3.1556349e-07 -2.2978956e-06 -2.7314021e-08 -0.0065514678 0 2854700 -0.0065514701 -0.0065514701 -8.6997414e-07 -3.1218411e-07 -2.270526e-06 -2.721231e-08 -0.0065514701 0 2854800 -0.0065514725 -0.0065514725 -8.5988236e-07 -3.0886283e-07 -2.2436491e-06 -2.7135181e-08 -0.0065514725 0 2854893 -0.0065514747 -0.0065514747 -8.5066502e-07 -3.0582503e-07 -2.2190864e-06 -2.7083587e-08 -0.0065514747 0 Loop time of 46.2268 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655074731714 -0.00655147464287 -0.00655147466606 Force two-norm initial, final = 5.07117e-05 4.81586e-06 Force max component initial, final = 4.88885e-05 1.14996e-06 Final line search alpha, max atom move = 1 1.14996e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.833 | 41.833 | 41.833 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93183 | 0.93183 | 0.93183 | 0.0 | 2.02 Output | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.05 Modify | 0.047782 | 0.047782 | 0.047782 | 0.0 | 0.10 Other | | 3.39 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2854893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2854893 -0.0065556208 -0.0065556208 -0.0059123026 0.00075551303 0.00057125826 -0.019063679 -0.0065556208 0 2854900 -0.0065556326 -0.0065556326 -0.0021721983 0.0017705837 0.0015881016 -0.0098752802 -0.0065556326 0 2855000 -0.0065556553 -0.0065556553 -4.6165742e-06 2.7506659e-06 -9.186758e-06 -7.4136305e-06 -0.0065556553 0 2855100 -0.0065556729 -0.0065556729 -4.4933693e-06 2.4425189e-07 -1.0114228e-05 -3.6101319e-06 -0.0065556729 0 2855200 -0.0065556899 -0.0065556899 -4.3786559e-06 2.4493686e-07 -9.9349655e-06 -3.445939e-06 -0.0065556899 0 2855300 -0.0065557064 -0.0065557064 -4.2680187e-06 2.4807395e-07 -9.7604835e-06 -3.2916465e-06 -0.0065557064 0 2855400 -0.0065557223 -0.0065557223 -4.1612814e-06 2.5070429e-07 -9.5894694e-06 -3.145079e-06 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-0.0065563211 0 2864500 -0.0065563242 -0.0065563242 -9.0635728e-07 6.8944895e-08 -2.4840483e-06 -3.0396847e-07 -0.0065563242 0 2864600 -0.0065563272 -0.0065563272 -8.9644443e-07 6.7628642e-08 -2.4556201e-06 -3.0134183e-07 -0.0065563272 0 2864700 -0.0065563303 -0.0065563303 -8.8671176e-07 6.6338787e-08 -2.427693e-06 -2.9878108e-07 -0.0065563303 0 2864800 -0.0065563333 -0.0065563333 -8.7715486e-07 6.5074921e-08 -2.4002564e-06 -2.9628312e-07 -0.0065563333 0 2864893 -0.006556336 -0.006556336 -8.6842098e-07 6.3922424e-08 -2.3751716e-06 -2.9401375e-07 -0.006556336 0 Loop time of 44.2571 on 1 procs for 10000 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655562083751 -0.00655633600811 -0.00655633603771 Force two-norm initial, final = 5.22523e-05 5.44043e-06 Force max component initial, final = 5.04015e-05 1.28739e-06 Final line search alpha, max atom move = 1 1.28739e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.899 | 39.899 | 39.899 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95629 | 0.95629 | 0.95629 | 0.0 | 2.16 Output | 0.0033402 | 0.0033402 | 0.0033402 | 0.0 | 0.01 Modify | 0.092443 | 0.092443 | 0.092443 | 0.0 | 0.21 Other | | 3.306 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2864893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2864893 -0.0065602468 -0.0065602468 -0.0054825822 7.1309066e-05 0.00098990894 -0.017508965 -0.0065602468 0 2864900 -0.0065602569 -0.0065602569 -0.0020106664 0.0012416675 0.001788444 -0.0090621105 -0.0065602569 0 2865000 -0.0065602787 -0.0065602787 -4.0252431e-06 3.1232809e-06 -7.7016474e-06 -7.4973628e-06 -0.0065602787 0 2865100 -0.006560296 -0.006560296 -3.9198718e-06 1.7155758e-06 -9.5014791e-06 -3.9737121e-06 -0.006560296 0 2865200 -0.0065603128 -0.0065603128 -3.8205499e-06 1.6938393e-06 -9.3379124e-06 -3.8175766e-06 -0.0065603128 0 2865300 -0.0065603292 -0.0065603292 -3.7248232e-06 1.6722458e-06 -9.1762618e-06 -3.6704537e-06 -0.0065603292 0 2865400 -0.006560345 -0.006560345 -3.6325362e-06 1.6506019e-06 -9.0178232e-06 -3.5303872e-06 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-0.0065609786 -0.0065609786 -8.5061178e-07 4.3790341e-07 -2.4216626e-06 -5.6807613e-07 -0.0065609786 0 2874600 -0.0065609821 -0.0065609821 -8.420808e-07 4.3238966e-07 -2.3950405e-06 -5.6359154e-07 -0.0065609821 0 2874700 -0.0065609855 -0.0065609855 -8.3369987e-07 4.2697612e-07 -2.3688821e-06 -5.5919365e-07 -0.0065609855 0 2874800 -0.006560989 -0.006560989 -8.2546531e-07 4.2166083e-07 -2.3431776e-06 -5.5487917e-07 -0.006560989 0 2874893 -0.0065609921 -0.0065609921 -8.1793544e-07 4.168041e-07 -2.3196716e-06 -5.509388e-07 -0.0065609921 0 Loop time of 43.6855 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656024683459 -0.00656099208956 -0.00656099212344 Force two-norm initial, final = 4.8255e-05 5.82024e-06 Force max component initial, final = 4.62674e-05 1.3514e-06 Final line search alpha, max atom move = 1 1.3514e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.403 | 39.403 | 39.403 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0393 | 1.0393 | 1.0393 | 0.0 | 2.38 Output | 0.0033588 | 0.0033588 | 0.0033588 | 0.0 | 0.01 Modify | 0.084073 | 0.084073 | 0.084073 | 0.0 | 0.19 Other | | 3.156 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2874893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2874893 -0.0065644957 -0.0065644957 -0.0048412579 -0.00081016604 0.0015831545 -0.015296762 -0.0065644957 0 2874900 -0.0065645036 -0.0065645036 -0.0017720449 0.00053103587 0.0020593838 -0.0079065543 -0.0065645036 0 2875000 -0.0065645222 -0.0065645222 -3.1509886e-06 2.3690353e-06 -5.0232041e-06 -6.7987969e-06 -0.0065645222 0 2875100 -0.0065645374 -0.0065645374 -3.0718064e-06 2.5410016e-06 -8.0188976e-06 -3.7375233e-06 -0.0065645374 0 2875200 -0.0065645522 -0.0065645522 -2.9957254e-06 2.5074253e-06 -7.8848374e-06 -3.6097639e-06 -0.0065645522 0 2875300 -0.0065645666 -0.0065645666 -2.9224484e-06 2.4704499e-06 -7.7486197e-06 -3.4891752e-06 -0.0065645666 0 2875400 -0.0065645806 -0.0065645806 -2.8518551e-06 2.4337933e-06 -7.615172e-06 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-7.6476558e-07 -0.0065651776 0 2884500 -0.0065651812 -0.0065651812 -7.4082711e-07 6.517401e-07 -2.1149247e-06 -7.5929673e-07 -0.0065651812 0 2884600 -0.0065651848 -0.0065651848 -7.3420799e-07 6.4408242e-07 -2.0927881e-06 -7.5391827e-07 -0.0065651848 0 2884700 -0.0065651884 -0.0065651884 -7.2769946e-07 6.3656225e-07 -2.0710334e-06 -7.4862722e-07 -0.0065651884 0 2884800 -0.006565192 -0.006565192 -7.2129882e-07 6.2917679e-07 -2.0496525e-06 -7.4342076e-07 -0.006565192 0 2884893 -0.0065651953 -0.0065651953 -7.1544076e-07 6.2242683e-07 -2.0300969e-06 -7.3865224e-07 -0.0065651953 0 Loop time of 43.6239 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656449567198 -0.0065651952175 -0.0065651952527 Force two-norm initial, final = 4.25779e-05 5.93266e-06 Force max component initial, final = 4.04028e-05 1.34293e-06 Final line search alpha, max atom move = 1 1.34293e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89438 | 0.89438 | 0.89438 | 0.0 | 2.05 Output | 0.019625 | 0.019625 | 0.019625 | 0.0 | 0.04 Modify | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.26 Other | | 3.376 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2884893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2884893 -0.0065679692 -0.0065679692 -0.0037906895 -0.0018537138 0.0023129131 -0.011831268 -0.0065679692 0 2884900 -0.0065679743 -0.0065679743 -0.0013848089 -0.00038385714 0.0023320924 -0.006102662 -0.0065679743 0 2885000 -0.0065679879 -0.0065679879 -2.1328414e-06 1.1175149e-07 -1.3184206e-06 -5.1918549e-06 -0.0065679879 0 2885100 -0.0065679992 -0.0065679992 -2.0845395e-06 2.3670215e-06 -5.7368992e-06 -2.8837408e-06 -0.0065679992 0 2885200 -0.0065680103 -0.0065680103 -2.0362585e-06 2.3379366e-06 -5.6462685e-06 -2.8004434e-06 -0.0065680103 0 2885300 -0.006568021 -0.006568021 -1.9897713e-06 2.3006295e-06 -5.5482306e-06 -2.7217129e-06 -0.006568021 0 2885400 -0.0065680315 -0.0065680315 -1.9450044e-06 2.2638131e-06 -5.4522759e-06 -2.6465505e-06 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-0.0065687685 -6.0556328e-07 6.2892317e-07 -1.6233763e-06 -8.2223666e-07 -0.0065687685 0 2894600 -0.0065687719 -0.0065687719 -6.00918e-07 6.2194756e-07 -1.607569e-06 -8.1713253e-07 -0.0065687719 0 2894700 -0.0065687753 -0.0065687753 -5.9634394e-07 6.1509658e-07 -1.59203e-06 -8.1209838e-07 -0.0065687753 0 2894800 -0.0065687786 -0.0065687786 -5.9183941e-07 6.0836759e-07 -1.5767536e-06 -8.0713228e-07 -0.0065687786 0 2894893 -0.0065687817 -0.0065687817 -5.8771118e-07 6.0221691e-07 -1.5627772e-06 -8.025732e-07 -0.0065687817 0 Loop time of 43.8644 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656796921833 -0.00656878170941 -0.00656878174276 Force two-norm initial, final = 3.3979e-05 5.77496e-06 Force max component initial, final = 3.12369e-05 1.26347e-06 Final line search alpha, max atom move = 1 1.26347e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7877 | 0.7877 | 0.7877 | 0.0 | 1.80 Output | 0.019581 | 0.019581 | 0.019581 | 0.0 | 0.04 Modify | 0.031047 | 0.031047 | 0.031047 | 0.0 | 0.07 Other | | 3.416 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2894893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2894893 -0.0065705233 -0.0065705233 -0.002371032 -0.0029512951 0.0031260535 -0.0072878545 -0.0065705233 0 2894900 -0.0065705259 -0.0065705259 -0.0008647905 -0.0014235158 0.0025757713 -0.0037466271 -0.0065705259 0 2895000 -0.0065705341 -0.0065705341 -1.2099747e-06 -3.3046287e-06 2.7426155e-06 -3.067911e-06 -0.0065705341 0 2895100 -0.006570541 -0.006570541 -1.1901658e-06 1.3379894e-06 -3.1749283e-06 -1.7335585e-06 -0.006570541 0 2895200 -0.0065705477 -0.0065705477 -1.1676051e-06 1.3293347e-06 -3.1351252e-06 -1.6970248e-06 -0.0065705477 0 2895300 -0.0065705543 -0.0065705543 -1.1458421e-06 1.306741e-06 -3.0819172e-06 -1.66235e-06 -0.0065705543 0 2895400 -0.0065705608 -0.0065705608 -1.1248516e-06 1.2845065e-06 -3.0298805e-06 -1.6291807e-06 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2903600 -0.006570896 -0.006570896 -4.6972329e-07 3.8750408e-07 -1.0541603e-06 -7.4251367e-07 -0.006570896 0 2903700 -0.0065708989 -0.0065708989 -4.6667483e-07 3.8320169e-07 -1.044587e-06 -7.3863915e-07 -0.0065708989 0 2903800 -0.0065709017 -0.0065709017 -4.6366888e-07 3.7897923e-07 -1.0351773e-06 -7.3480858e-07 -0.0065709017 0 2903900 -0.0065709046 -0.0065709046 -4.6070449e-07 3.7483493e-07 -1.0259276e-06 -7.3102083e-07 -0.0065709046 0 2904000 -0.0065709074 -0.0065709074 -4.5778067e-07 3.7076709e-07 -1.0168343e-06 -7.2727483e-07 -0.0065709074 0 2904100 -0.0065709102 -0.0065709102 -4.5489651e-07 3.6677405e-07 -1.007894e-06 -7.2356956e-07 -0.0065709102 0 2904200 -0.0065709131 -0.0065709131 -4.520511e-07 3.6285416e-07 -9.9910349e-07 -7.1990397e-07 -0.0065709131 0 2904300 -0.0065709158 -0.0065709158 -4.4924358e-07 3.5900582e-07 -9.9045939e-07 -7.1627716e-07 -0.0065709158 0 2904400 -0.0065709186 -0.0065709186 -4.4647309e-07 3.5522749e-07 -9.8195857e-07 -7.1268818e-07 -0.0065709186 0 2904500 -0.0065709214 -0.0065709214 -4.4373882e-07 3.5151762e-07 -9.7359792e-07 -7.0913617e-07 -0.0065709214 0 2904600 -0.0065709241 -0.0065709241 -4.4103998e-07 3.4787474e-07 -9.653744e-07 -7.0562027e-07 -0.0065709241 0 2904700 -0.0065709269 -0.0065709269 -4.3837579e-07 3.4429738e-07 -9.5728508e-07 -7.0213967e-07 -0.0065709269 0 2904800 -0.0065709296 -0.0065709296 -4.3574551e-07 3.4078411e-07 -9.4932705e-07 -6.9869361e-07 -0.0065709296 0 2904893 -0.0065709321 -0.0065709321 -4.3332915e-07 3.3757309e-07 -9.4204146e-07 -6.9551908e-07 -0.0065709321 0 Loop time of 43.8388 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657052331462 -0.00657093206566 -0.00657093209263 Force two-norm initial, final = 2.38668e-05 5.19324e-06 Force max component initial, final = 1.92351e-05 1.05985e-06 Final line search alpha, max atom move = 1 1.05985e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.816 | 39.816 | 39.816 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88256 | 0.88256 | 0.88256 | 0.0 | 2.01 Output | 0.044161 | 0.044161 | 0.044161 | 0.0 | 0.10 Modify | 0.051532 | 0.051532 | 0.051532 | 0.0 | 0.12 Other | | 3.045 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2904893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2904893 -0.0065712415 -0.0065712415 -0.00041731746 -0.0036698698 0.0040455417 -0.0016276243 -0.0065712415 0 2904900 -0.0065712428 -0.0065712428 -0.00015266351 -0.002351261 0.0027502737 -0.00085700323 -0.0065712428 0 2905000 -0.0065712468 -0.0065712468 -5.3094771e-07 -6.6965009e-06 6.1222897e-06 -1.018632e-06 -0.0065712468 0 2905100 -0.0065712499 -0.0065712499 -5.304231e-07 1.7607773e-07 -9.8934966e-07 -7.7799738e-07 -0.0065712499 0 2905200 -0.0065712531 -0.0065712531 -5.2516022e-07 1.9160946e-07 -9.9472933e-07 -7.7236078e-07 -0.0065712531 0 2905300 -0.0065712562 -0.0065712562 -5.2001834e-07 1.8785418e-07 -9.812088e-07 -7.6670041e-07 -0.0065712562 0 2905400 -0.0065712593 -0.0065712593 -5.1500626e-07 1.8412855e-07 -9.679428e-07 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-5.0460619e-07 -0.0065714732 0 2914500 -0.0065714752 -0.0065714752 -2.9489804e-07 4.1684743e-08 -4.2364286e-07 -5.0273602e-07 -0.0065714752 0 2914600 -0.0065714771 -0.0065714771 -2.9361606e-07 4.1190492e-08 -4.2116216e-07 -5.0087651e-07 -0.0065714771 0 2914700 -0.006571479 -0.006571479 -2.9234539e-07 4.0705901e-08 -4.187145e-07 -4.9902757e-07 -0.006571479 0 2914800 -0.0065714808 -0.0065714808 -2.9108588e-07 4.0230715e-08 -4.1629922e-07 -4.9718914e-07 -0.0065714808 0 2914893 -0.0065714826 -0.0065714826 -2.8992437e-07 3.9797078e-08 -4.1408148e-07 -4.9548871e-07 -0.0065714826 0 Loop time of 43.6745 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657124145333 -0.0065714825714 -0.00657148259017 Force two-norm initial, final = 1.60701e-05 4.33217e-06 Force max component initial, final = 1.06755e-05 8.40412e-07 Final line search alpha, max atom move = 1 8.40412e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.193 | 39.193 | 39.193 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1102 | 1.1102 | 1.1102 | 0.0 | 2.54 Output | 0.019712 | 0.019712 | 0.019712 | 0.0 | 0.05 Modify | 0.067625 | 0.067625 | 0.067625 | 0.0 | 0.15 Other | | 3.284 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2914893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2914893 -0.0065706105 -0.0065706105 0.001151453 -0.0045998762 0.0048358572 0.0032183779 -0.0065706105 0 2914900 -0.0065706124 -0.0065706124 0.00041748092 -0.003314901 0.0029332902 0.0016340536 -0.0065706124 0 2915000 -0.0065706155 -0.0065706155 -1.9756155e-07 -9.0493839e-06 8.4054487e-06 5.125056e-08 -0.0065706155 0 2915100 -0.0065706173 -0.0065706173 -2.0326805e-07 -4.9577334e-08 2.1504517e-08 -5.8173134e-07 -0.0065706173 0 2915200 -0.006570619 -0.006570619 -2.0293313e-07 -2.7682968e-08 -6.3878687e-09 -5.7472857e-07 -0.006570619 0 2915300 -0.0065706207 -0.0065706207 -2.0260833e-07 -3.0079298e-08 -1.0162377e-08 -5.6758332e-07 -0.0065706207 0 2915400 -0.0065706225 -0.0065706225 -2.0230654e-07 -3.2470804e-08 -1.3759092e-08 -5.6068972e-07 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-9.8066758e-08 -1.2129141e-07 -3.2554835e-07 -0.0065709812 0 2924500 -0.0065709824 -0.0065709824 -1.8120303e-07 -9.7990357e-08 -1.2124192e-07 -3.2437683e-07 -0.0065709824 0 2924600 -0.0065709836 -0.0065709836 -1.8077033e-07 -9.7909556e-08 -1.2118581e-07 -3.2321563e-07 -0.0065709836 0 2924700 -0.0065709848 -0.0065709848 -1.8033746e-07 -9.78245e-08 -1.2112332e-07 -3.2206455e-07 -0.0065709848 0 2924800 -0.006570986 -0.006570986 -1.7990445e-07 -9.7735331e-08 -1.2105465e-07 -3.2092338e-07 -0.006570986 0 2924893 -0.0065709871 -0.0065709871 -1.7950169e-07 -9.7648836e-08 -1.2098542e-07 -3.1987083e-07 -0.0065709871 0 Loop time of 46.4762 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065706105145 -0.0065709871072 -0.00657098711917 Force two-norm initial, final = 2.00019e-05 3.45924e-06 Force max component initial, final = 1.27603e-05 6.48392e-07 Final line search alpha, max atom move = 1 6.48392e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.064 | 42.064 | 42.064 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99459 | 0.99459 | 0.99459 | 0.0 | 2.14 Output | 0.019668 | 0.019668 | 0.019668 | 0.0 | 0.04 Modify | 0.032391 | 0.032391 | 0.032391 | 0.0 | 0.07 Other | | 3.365 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2924893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2924893 -0.0065691919 -0.0065691919 0.0023945944 0.00036469507 -0.0005576873 0.0073767754 -0.0065691919 0 2924900 -0.0065691936 -0.0065691936 0.0008701231 -0.00028709612 -0.00089376052 0.003791226 -0.0065691936 0 2925000 -0.006569197 -0.006569197 -8.0710853e-08 4.8245286e-07 -8.288374e-07 1.0425198e-07 -0.006569197 0 2925100 -0.0065691996 -0.0065691996 -7.7542494e-08 3.7679872e-07 6.6978159e-07 -1.2792078e-06 -0.0065691996 0 2925200 -0.0065692021 -0.0065692021 -7.3014134e-08 3.6412108e-07 6.5261169e-07 -1.2357752e-06 -0.0065692021 0 2925300 -0.0065692045 -0.0065692045 -6.8939179e-08 3.5356436e-07 6.3339837e-07 -1.1937803e-06 -0.0065692045 0 2925400 -0.0065692068 -0.0065692068 -6.5284122e-08 3.4325441e-07 6.1468683e-07 -1.1537936e-06 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-3.0175881e-07 -0.0065692844 0 2931900 -0.0065692852 -0.0065692852 -7.4110945e-08 2.0929056e-08 5.501958e-08 -2.9828147e-07 -0.0065692852 0 2932000 -0.006569286 -0.006569286 -7.4611545e-08 1.9114339e-08 5.1949423e-08 -2.948984e-07 -0.006569286 0 2932100 -0.0065692868 -0.0065692868 -7.509941e-08 1.7347717e-08 4.8960259e-08 -2.9160621e-07 -0.0065692868 0 2932200 -0.0065692876 -0.0065692876 -7.5574655e-08 1.5627868e-08 4.6049827e-08 -2.8840166e-07 -0.0065692876 0 2932300 -0.0065692884 -0.0065692884 -7.6037388e-08 1.3953541e-08 4.3215962e-08 -2.8528167e-07 -0.0065692884 0 2932400 -0.0065692892 -0.0065692892 -7.6487734e-08 1.2323492e-08 4.0456552e-08 -2.8224325e-07 -0.0065692892 0 2932500 -0.0065692899 -0.0065692899 -7.6925821e-08 1.0736535e-08 3.7769553e-08 -2.7928355e-07 -0.0065692899 0 2932600 -0.0065692907 -0.0065692907 -7.7351785e-08 9.1915078e-09 3.5152974e-08 -2.7639984e-07 -0.0065692907 0 2932700 -0.0065692915 -0.0065692915 -7.7765796e-08 7.687253e-09 3.2604874e-08 -2.7358952e-07 -0.0065692915 0 2932800 -0.0065692923 -0.0065692923 -7.8167995e-08 6.2226862e-09 3.0123367e-08 -2.7085004e-07 -0.0065692923 0 2932900 -0.006569293 -0.006569293 -7.855855e-08 4.7967411e-09 2.7706635e-08 -2.6817903e-07 -0.006569293 0 2933000 -0.0065692938 -0.0065692938 -7.8937634e-08 3.4083543e-09 2.5352902e-08 -2.6557416e-07 -0.0065692938 0 2933100 -0.0065692945 -0.0065692945 -7.9305401e-08 2.0565377e-09 2.3060452e-08 -2.6303319e-07 -0.0065692945 0 2933200 -0.0065692953 -0.0065692953 -7.966204e-08 7.4028565e-10 2.0827622e-08 -2.6055403e-07 -0.0065692953 0 2933300 -0.006569296 -0.006569296 -8.0007724e-08 -5.4134338e-10 1.8652766e-08 -2.581346e-07 -0.006569296 0 2933400 -0.0065692968 -0.0065692968 -8.0342646e-08 -1.7892955e-09 1.6534306e-08 -2.5577295e-07 -0.0065692968 0 2933500 -0.0065692975 -0.0065692975 -8.0666967e-08 -3.0044504e-09 1.4470732e-08 -2.5346718e-07 -0.0065692975 0 2933600 -0.0065692983 -0.0065692983 -8.098089e-08 -4.1877258e-09 1.2460524e-08 -2.5121547e-07 -0.0065692983 0 2933700 -0.006569299 -0.006569299 -8.1284594e-08 -5.3399524e-09 1.050226e-08 -2.4901609e-07 -0.006569299 0 2933800 -0.0065692997 -0.0065692997 -8.1578265e-08 -6.4619727e-09 8.5945305e-09 -2.4686735e-07 -0.0065692997 0 2933900 -0.0065693005 -0.0065693005 -8.1862085e-08 -7.5545841e-09 6.7359626e-09 -2.4476763e-07 -0.0065693005 0 2934000 -0.0065693012 -0.0065693012 -8.2136246e-08 -8.6185873e-09 4.9252332e-09 -2.4271538e-07 -0.0065693012 0 2934100 -0.0065693019 -0.0065693019 -8.2400926e-08 -9.6547225e-09 3.161054e-09 -2.4070911e-07 -0.0065693019 0 2934200 -0.0065693026 -0.0065693026 -8.2656326e-08 -1.066377e-08 1.4421737e-09 -2.3874738e-07 -0.0065693026 0 2934300 -0.0065693034 -0.0065693034 -8.2902615e-08 -1.164642e-08 -2.3262109e-10 -2.368288e-07 -0.0065693034 0 2934400 -0.0065693041 -0.0065693041 -8.3139977e-08 -1.2603388e-08 -1.8645066e-09 -2.3495204e-07 -0.0065693041 0 2934500 -0.0065693048 -0.0065693048 -8.3368596e-08 -1.3535354e-08 -3.4546387e-09 -2.331158e-07 -0.0065693048 0 2934600 -0.0065693055 -0.0065693055 -8.3588666e-08 -1.4442988e-08 -5.0041412e-09 -2.3131887e-07 -0.0065693055 0 2934700 -0.0065693062 -0.0065693062 -8.3800341e-08 -1.5326925e-08 -6.5140809e-09 -2.2956002e-07 -0.0065693062 0 2934800 -0.0065693069 -0.0065693069 -8.4003813e-08 -1.6187799e-08 -7.9855115e-09 -2.2783813e-07 -0.0065693069 0 2934893 -0.0065693076 -0.0065693076 -8.4185833e-08 -1.6968251e-08 -9.3202925e-09 -2.2626895e-07 -0.0065693076 0 Loop time of 46.4586 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656919186295 -0.00656930756355 -0.00656930757059 Force two-norm initial, final = 2.02428e-05 2.65263e-06 Force max component initial, final = 1.94655e-05 5.14436e-07 Final line search alpha, max atom move = 1 5.14436e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.292 | 42.292 | 42.292 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0146 | 1.0146 | 1.0146 | 0.0 | 2.18 Output | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.05 Modify | 0.047754 | 0.047754 | 0.047754 | 0.0 | 0.10 Other | | 3.08 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2934893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2934893 -0.0065674504 -0.0065674504 0.0024000891 -0.0051627867 0.0043174811 0.0080455728 -0.0065674504 0 2934900 -0.006567454 -0.006567454 0.00087134501 -0.003918371 0.0023558534 0.0041765526 -0.006567454 0 2935000 -0.006567459 -0.006567459 4.8045696e-08 -7.7842124e-06 8.1562646e-06 -2.2791507e-07 -0.006567459 0 2935100 -0.0065674619 -0.0065674619 4.6225156e-08 1.6519876e-06 1.8753838e-07 -1.7008505e-06 -0.0065674619 0 2935200 -0.0065674647 -0.0065674647 5.0325936e-08 1.6299698e-06 1.6036282e-07 -1.6393548e-06 -0.0065674647 0 2935300 -0.0065674673 -0.0065674673 5.3899041e-08 1.5846681e-06 1.5728154e-07 -1.5802525e-06 -0.0065674673 0 2935400 -0.0065674698 -0.0065674698 5.6975447e-08 1.5406285e-06 1.5424113e-07 -1.5239432e-06 -0.0065674698 0 2935500 -0.0065674723 -0.0065674723 5.9595241e-08 1.4978789e-06 1.5118142e-07 -1.4702746e-06 -0.0065674723 0 2935600 -0.0065674746 -0.0065674746 6.1795697e-08 1.4563808e-06 1.4810974e-07 -1.4191034e-06 -0.0065674746 0 2935700 -0.0065674768 -0.0065674768 6.361136e-08 1.4160962e-06 1.4503287e-07 -1.370295e-06 -0.0065674768 0 2935797 -0.0065674789 -0.0065674789 6.5022167e-08 1.3785307e-06 1.4207995e-07 -1.3255442e-06 -0.0065674789 0 Loop time of 4.18005 on 1 procs for 904 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656745035952 -0.00656747885982 -0.00656747885982 Force two-norm initial, final = 2.82419e-05 4.58237e-06 Force max component initial, final = 2.12332e-05 1.34606e-06 Final line search alpha, max atom move = 0.5 6.73032e-07 Iterations, force evaluations = 904 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8511 | 3.8511 | 3.8511 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074612 | 0.074612 | 0.074612 | 0.0 | 1.78 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.50 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.52 Other | | 0.2121 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2935797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2935797 -0.0065650621 -0.0065650621 0.0031570998 -0.0050179485 0.0044851936 0.010004054 -0.0065650621 0 2935800 -0.0065650649 -0.0065650649 0.0020448509 -0.0046507285 0.0033042221 0.0074810591 -0.0065650649 0 2935900 -0.0065650795 -0.0065650795 -1.5777698e-07 -6.2025298e-06 8.7861913e-06 -3.0569925e-06 -0.0065650795 0 2936000 -0.0065650892 -0.0065650892 -1.309507e-07 5.7952648e-06 -9.9868585e-07 -5.189431e-06 -0.0065650892 0 2936100 -0.0065650985 -0.0065650985 -9.9324192e-08 5.6586624e-06 -9.8919866e-07 -4.9674363e-06 -0.0065650985 0 2936200 -0.0065651072 -0.0065651072 -7.0456784e-08 5.4962969e-06 -9.5097401e-07 -4.7566933e-06 -0.0065651072 0 2936300 -0.0065651155 -0.0065651155 -4.4149376e-08 5.3390754e-06 -9.1451848e-07 -4.5570051e-06 -0.0065651155 0 2936400 -0.0065651233 -0.0065651233 -2.020895e-08 5.1869025e-06 -8.7981544e-07 -4.367714e-06 -0.0065651233 0 2936500 -0.0065651308 -0.0065651308 1.5435341e-09 5.0396035e-06 -8.4676701e-07 -4.1882059e-06 -0.0065651308 0 2936600 -0.0065651379 -0.0065651379 2.1274152e-08 4.8970096e-06 -8.1528111e-07 -4.0179061e-06 -0.0065651379 0 2936700 -0.0065651446 -0.0065651446 3.9136906e-08 4.7589586e-06 -7.8527142e-07 -3.8562765e-06 -0.0065651446 0 2936800 -0.006565151 -0.006565151 5.5274665e-08 4.6252939e-06 -7.5665688e-07 -3.702813e-06 -0.006565151 0 2936900 -0.0065651571 -0.0065651571 6.9819888e-08 4.4958648e-06 -7.2936142e-07 -3.5570437e-06 -0.0065651571 0 2937000 -0.0065651629 -0.0065651629 8.2895431e-08 4.3705261e-06 -7.0331362e-07 -3.4185262e-06 -0.0065651629 0 2937100 -0.0065651684 -0.0065651684 9.4615199e-08 4.2491378e-06 -6.7844639e-07 -3.2868458e-06 -0.0065651684 0 2937200 -0.0065651737 -0.0065651737 1.0508482e-07 4.1315651e-06 -6.5469665e-07 -3.161614e-06 -0.0065651737 0 2937300 -0.0065651787 -0.0065651787 1.1440223e-07 4.017678e-06 -6.3200516e-07 -3.0424662e-06 -0.0065651787 0 2937400 -0.0065651835 -0.0065651835 1.226582e-07 3.9073512e-06 -6.1031616e-07 -2.9290605e-06 -0.0065651835 0 2937500 -0.0065651881 -0.0065651881 1.2993689e-07 3.800464e-06 -5.8957723e-07 -2.8210761e-06 -0.0065651881 0 2937600 -0.0065651924 -0.0065651924 1.363163e-07 3.6968998e-06 -5.6973905e-07 -2.7182119e-06 -0.0065651924 0 2937700 -0.0065651966 -0.0065651966 1.4186871e-07 3.5965466e-06 -5.5075518e-07 -2.6201853e-06 -0.0065651966 0 2937800 -0.0065652006 -0.0065652006 1.4666111e-07 3.4992959e-06 -5.3258187e-07 -2.5267307e-06 -0.0065652006 0 2937900 -0.0065652044 -0.0065652044 1.5075554e-07 3.4050436e-06 -5.1517796e-07 -2.437599e-06 -0.0065652044 0 2938000 -0.006565208 -0.006565208 1.5420951e-07 3.3136889e-06 -4.9850461e-07 -2.3525558e-06 -0.006565208 0 2938100 -0.0065652115 -0.0065652115 1.5707625e-07 3.2251348e-06 -4.8252525e-07 -2.2713808e-06 -0.0065652115 0 2938200 -0.0065652149 -0.0065652149 1.5940507e-07 3.1392877e-06 -4.6720537e-07 -2.1938671e-06 -0.0065652149 0 2938300 -0.0065652181 -0.0065652181 1.6124162e-07 3.0560574e-06 -4.5251244e-07 -2.11982e-06 -0.0065652181 0 2938385 -0.0065652207 -0.0065652207 1.624349e-07 2.9881022e-06 -4.4063237e-07 -2.0601652e-06 -0.0065652207 0 Loop time of 12.1131 on 1 procs for 2588 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656506208424 -0.0065652207031 -0.0065652207031 Force two-norm initial, final = 3.34654e-05 5.51292e-06 Force max component initial, final = 2.64056e-05 1.72563e-06 Final line search alpha, max atom move = 0.5 8.62814e-07 Iterations, force evaluations = 2588 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28564 | 0.28564 | 0.28564 | 0.0 | 2.36 Output | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.01 Modify | 0.0031109 | 0.0031109 | 0.0031109 | 0.0 | 0.03 Other | | 1.02 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2938385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2938385 -0.0065624252 -0.0065624252 0.0037314176 -0.0048757 0.0043176605 0.011752292 -0.0065624252 0 2938400 -0.0065624345 -0.0065624345 0.00042726938 -0.0027127714 0.0010502331 0.0029443464 -0.0065624345 0 2938500 -0.0065624489 -0.0065624489 -1.0021593e-07 3.8349959e-06 2.2282507e-06 -6.3638944e-06 -0.0065624489 0 2938600 -0.0065624617 -0.0065624617 -6.2716811e-08 9.2629387e-06 -2.3807e-06 -7.0703891e-06 -0.0065624617 0 2938700 -0.0065624738 -0.0065624738 -2.6391511e-08 9.0083613e-06 -2.3117115e-06 -6.7758244e-06 -0.0065624738 0 2938800 -0.0065624854 -0.0065624854 6.6077705e-09 8.748213e-06 -2.2317288e-06 -6.4966609e-06 -0.0065624854 0 2938900 -0.0065624963 -0.0065624963 3.6538884e-08 8.4968365e-06 -2.1552247e-06 -6.2319952e-06 -0.0065624963 0 2939000 -0.0065625067 -0.0065625067 6.3640959e-08 8.2539396e-06 -2.0820564e-06 -5.9809603e-06 -0.0065625067 0 2939100 -0.0065625166 -0.0065625166 8.8135188e-08 8.019203e-06 -2.0120502e-06 -5.7427472e-06 -0.0065625166 0 2939200 -0.006562526 -0.006562526 1.102262e-07 7.7923205e-06 -1.9450425e-06 -5.5165994e-06 -0.006562526 0 2939300 -0.0065625349 -0.0065625349 1.3010332e-07 7.5729988e-06 -1.8808794e-06 -5.3018094e-06 -0.0065625349 0 2939400 -0.0065625435 -0.0065625435 1.4794162e-07 7.3609566e-06 -1.8194163e-06 -5.0977154e-06 -0.0065625435 0 2939500 -0.0065625516 -0.0065625516 1.6390312e-07 7.1559241e-06 -1.7605169e-06 -4.9036979e-06 -0.0065625516 0 2939600 -0.0065625594 -0.0065625594 1.7813762e-07 6.9576427e-06 -1.7040527e-06 -4.7191771e-06 -0.0065625594 0 2939700 -0.0065625668 -0.0065625668 1.9078371e-07 6.7658641e-06 -1.6499029e-06 -4.5436101e-06 -0.0065625668 0 2939800 -0.0065625738 -0.0065625738 2.0196956e-07 6.5803502e-06 -1.5979534e-06 -4.3764881e-06 -0.0065625738 0 2939900 -0.0065625806 -0.0065625806 2.1181367e-07 6.4008724e-06 -1.5480968e-06 -4.2173346e-06 -0.0065625806 0 2940000 -0.006562587 -0.006562587 2.2042566e-07 6.2272113e-06 -1.5002316e-06 -4.0657028e-06 -0.006562587 0 2940100 -0.0065625932 -0.0065625932 2.2790684e-07 6.0591562e-06 -1.454262e-06 -3.9211737e-06 -0.0065625932 0 2940200 -0.0065625991 -0.0065625991 2.3435092e-07 5.896505e-06 -1.4100977e-06 -3.7833545e-06 -0.0065625991 0 2940300 -0.0065626047 -0.0065626047 2.3984447e-07 5.7390632e-06 -1.3676533e-06 -3.6518764e-06 -0.0065626047 0 2940400 -0.0065626102 -0.0065626102 2.4446753e-07 5.5866442e-06 -1.3268481e-06 -3.5263935e-06 -0.0065626102 0 2940500 -0.0065626153 -0.0065626153 2.4829409e-07 5.4390688e-06 -1.2876057e-06 -3.4065809e-06 -0.0065626153 0 2940600 -0.0065626203 -0.0065626203 2.5139247e-07 5.2961646e-06 -1.2498539e-06 -3.2921333e-06 -0.0065626203 0 2940700 -0.0065626251 -0.0065626251 2.5382581e-07 5.1577661e-06 -1.2135246e-06 -3.182764e-06 -0.0065626251 0 2940800 -0.0065626297 -0.0065626297 2.5565242e-07 5.023714e-06 -1.178553e-06 -3.0782037e-06 -0.0065626297 0 2940900 -0.0065626341 -0.0065626341 2.5692613e-07 4.8938553e-06 -1.1448779e-06 -2.978199e-06 -0.0065626341 0 2941000 -0.0065626383 -0.0065626383 2.5769666e-07 4.7680428e-06 -1.1124413e-06 -2.8825115e-06 -0.0065626383 0 2941100 -0.0065626424 -0.0065626424 2.5800989e-07 4.6461351e-06 -1.0811882e-06 -2.7909172e-06 -0.0065626424 0 2941200 -0.0065626463 -0.0065626463 2.5790815e-07 4.527996e-06 -1.0510665e-06 -2.703205e-06 -0.0065626463 0 2941300 -0.0065626501 -0.0065626501 2.574305e-07 4.4134946e-06 -1.0220268e-06 -2.6191764e-06 -0.0065626501 0 2941400 -0.0065626537 -0.0065626537 2.5661293e-07 4.302505e-06 -9.9402202e-07 -2.5386442e-06 -0.0065626537 0 2941500 -0.0065626572 -0.0065626572 2.5548866e-07 4.1949059e-06 -9.6700777e-07 -2.4614321e-06 -0.0065626572 0 2941600 -0.0065626606 -0.0065626606 2.5408828e-07 4.0905807e-06 -9.4094168e-07 -2.3873741e-06 -0.0065626606 0 2941700 -0.0065626639 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2.6031721e-06 -5.8235762e-07 -1.4149699e-06 -0.0065627075 0 2943600 -0.0065627093 -0.0065627093 1.9876215e-07 2.5454516e-06 -5.6891305e-07 -1.3802521e-06 -0.0065627093 0 2943700 -0.0065627111 -0.0065627111 1.9558609e-07 2.4893414e-06 -5.5587552e-07 -1.3467077e-06 -0.0065627111 0 2943800 -0.0065627128 -0.0065627128 1.9242423e-07 2.4347901e-06 -5.4323013e-07 -1.3142873e-06 -0.0065627128 0 2943900 -0.0065627144 -0.0065627144 1.8928036e-07 2.3817476e-06 -5.3096262e-07 -1.2829439e-06 -0.0065627144 0 2944000 -0.0065627161 -0.0065627161 1.8615789e-07 2.3301659e-06 -5.1905936e-07 -1.2526329e-06 -0.0065627161 0 2944100 -0.0065627176 -0.0065627176 1.8305986e-07 2.2799987e-06 -5.0750726e-07 -1.2233119e-06 -0.0065627176 0 2944200 -0.0065627192 -0.0065627192 1.7998897e-07 2.231201e-06 -4.9629381e-07 -1.1949403e-06 -0.0065627192 0 2944300 -0.0065627207 -0.0065627207 1.7694763e-07 2.1837297e-06 -4.8540701e-07 -1.1674798e-06 -0.0065627207 0 2944400 -0.0065627222 -0.0065627222 1.7393797e-07 2.1375431e-06 -4.7483534e-07 -1.1408938e-06 -0.0065627222 0 2944500 -0.0065627236 -0.0065627236 1.7096185e-07 2.0926007e-06 -4.6456777e-07 -1.1151474e-06 -0.0065627236 0 2944600 -0.006562725 -0.006562725 1.6802089e-07 2.0488638e-06 -4.5459373e-07 -1.0902074e-06 -0.006562725 0 2944700 -0.0065627264 -0.0065627264 1.6511653e-07 2.0062947e-06 -4.4490303e-07 -1.066042e-06 -0.0065627264 0 2944800 -0.0065627277 -0.0065627277 1.6224997e-07 1.9648571e-06 -4.3548596e-07 -1.0426213e-06 -0.0065627277 0 2944900 -0.006562729 -0.006562729 1.5942223e-07 1.9245161e-06 -4.2633316e-07 -1.0199163e-06 -0.006562729 0 2945000 -0.0065627303 -0.0065627303 1.5663418e-07 1.8852378e-06 -4.1743563e-07 -9.9789959e-07 -0.0065627303 0 2945100 -0.0065627315 -0.0065627315 1.5388654e-07 1.8469894e-06 -4.0878475e-07 -9.76545e-07 -0.0065627315 0 2945200 -0.0065627328 -0.0065627328 1.5117988e-07 1.8097394e-06 -4.0037222e-07 -9.5582753e-07 -0.0065627328 0 2945300 -0.006562734 -0.006562734 1.4851464e-07 1.7734573e-06 -3.9219009e-07 -9.3572327e-07 -0.006562734 0 2945400 -0.0065627351 -0.0065627351 1.4589115e-07 1.7381135e-06 -3.842307e-07 -9.1620938e-07 -0.0065627351 0 2945500 -0.0065627363 -0.0065627363 1.4330964e-07 1.7036797e-06 -3.764867e-07 -8.9726408e-07 -0.0065627363 0 2945600 -0.0065627374 -0.0065627374 1.4077023e-07 1.6701282e-06 -3.6895098e-07 -8.7886651e-07 -0.0065627374 0 2945700 -0.0065627385 -0.0065627385 1.3827298e-07 1.6374324e-06 -3.6161678e-07 -8.6099674e-07 -0.0065627385 0 2945800 -0.0065627396 -0.0065627396 1.3581783e-07 1.6055667e-06 -3.544775e-07 -8.4363571e-07 -0.0065627396 0 2945900 -0.0065627406 -0.0065627406 1.3340468e-07 1.5745061e-06 -3.4752687e-07 -8.2676516e-07 -0.0065627406 0 2946000 -0.0065627417 -0.0065627417 1.3103336e-07 1.5442265e-06 -3.4075883e-07 -8.1036764e-07 -0.0065627417 0 2946100 -0.0065627427 -0.0065627427 1.2870365e-07 1.5147049e-06 -3.3416751e-07 -7.9442642e-07 -0.0065627427 0 2946200 -0.0065627437 -0.0065627437 1.2641524e-07 1.4859186e-06 -3.2774731e-07 -7.7892551e-07 -0.0065627437 0 2946300 -0.0065627446 -0.0065627446 1.2416783e-07 1.4578458e-06 -3.2149282e-07 -7.6384955e-07 -0.0065627446 0 2946400 -0.0065627456 -0.0065627456 1.2196103e-07 1.4304657e-06 -3.153988e-07 -7.4918385e-07 -0.0065627456 0 2946500 -0.0065627465 -0.0065627465 1.1979445e-07 1.4037579e-06 -3.0946024e-07 -7.3491431e-07 -0.0065627465 0 2946600 -0.0065627475 -0.0065627475 1.1766765e-07 1.3777026e-06 -3.036723e-07 -7.2102741e-07 -0.0065627475 0 2946700 -0.0065627484 -0.0065627484 1.1558014e-07 1.3522809e-06 -2.980303e-07 -7.0751021e-07 -0.0065627484 0 2946800 -0.0065627492 -0.0065627492 1.1353147e-07 1.3274744e-06 -2.9252974e-07 -6.9435026e-07 -0.0065627492 0 2946900 -0.0065627501 -0.0065627501 1.1152108e-07 1.3032652e-06 -2.8716629e-07 -6.8153564e-07 -0.0065627501 0 2947000 -0.006562751 -0.006562751 1.0954847e-07 1.279636e-06 -2.8193575e-07 -6.6905488e-07 -0.006562751 0 2947100 -0.0065627518 -0.0065627518 1.0761308e-07 1.2565703e-06 -2.768341e-07 -6.5689697e-07 -0.0065627518 0 2947200 -0.0065627526 -0.0065627526 1.0571436e-07 1.2340519e-06 -2.7185743e-07 -6.4505137e-07 -0.0065627526 0 2947300 -0.0065627535 -0.0065627535 1.0385172e-07 1.212065e-06 -2.6700198e-07 -6.3350792e-07 -0.0065627535 0 2947400 -0.0065627543 -0.0065627543 1.0202459e-07 1.1905947e-06 -2.6226413e-07 -6.2225684e-07 -0.0065627543 0 2947500 -0.006562755 -0.006562755 1.0023237e-07 1.1696263e-06 -2.5764038e-07 -6.1128878e-07 -0.006562755 0 2947600 -0.0065627558 -0.0065627558 9.8474489e-08 1.1491455e-06 -2.5312735e-07 -6.005947e-07 -0.0065627558 0 2947700 -0.0065627566 -0.0065627566 9.6750335e-08 1.1291387e-06 -2.4872176e-07 -5.9016594e-07 -0.0065627566 0 2947800 -0.0065627573 -0.0065627573 9.505931e-08 1.1095925e-06 -2.4442047e-07 -5.7999415e-07 -0.0065627573 0 2947900 -0.0065627581 -0.0065627581 9.3400815e-08 1.0904942e-06 -2.4022043e-07 -5.7007129e-07 -0.0065627581 0 2948000 -0.0065627588 -0.0065627588 9.1774249e-08 1.0718311e-06 -2.3611869e-07 -5.6038965e-07 -0.0065627588 0 2948100 -0.0065627595 -0.0065627595 9.0179016e-08 1.0535913e-06 -2.3211242e-07 -5.5094178e-07 -0.0065627595 0 2948200 -0.0065627602 -0.0065627602 8.8614529e-08 1.035763e-06 -2.2819887e-07 -5.417205e-07 -0.0065627602 0 2948300 -0.0065627609 -0.0065627609 8.7080181e-08 1.0183349e-06 -2.2437538e-07 -5.3271893e-07 -0.0065627609 0 2948385 -0.0065627615 -0.0065627615 8.5799255e-08 1.0038274e-06 -2.2119429e-07 -5.2523535e-07 -0.0065627615 0 Loop time of 46.5348 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656242517542 -0.0065627614535 -0.00656276146025 Force two-norm initial, final = 3.7416e-05 2.59862e-06 Force max component initial, final = 3.10259e-05 5.21961e-07 Final line search alpha, max atom move = 1 5.21961e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.122 | 42.122 | 42.122 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1466 | 1.1466 | 1.1466 | 0.0 | 2.46 Output | 0.0034006 | 0.0034006 | 0.0034006 | 0.0 | 0.01 Modify | 0.031576 | 0.031576 | 0.031576 | 0.0 | 0.07 Other | | 3.231 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2948385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2948385 -0.006560356 -0.006560356 0.00325365 -0.0037300528 0.0032287219 0.010262281 -0.006560356 0 2948400 -0.006560362 -0.006560362 0.00037377112 -0.0021428981 0.00069405567 0.0025701558 -0.006560362 0 2948500 -0.0065603682 -0.0065603682 4.2966596e-07 2.8203824e-06 1.5640228e-06 -3.0954073e-06 -0.0065603682 0 2948600 -0.0065603735 -0.0065603735 4.2986022e-07 6.9462262e-06 -1.8336082e-06 -3.8230374e-06 -0.0065603735 0 2948700 -0.0065603786 -0.0065603786 4.300935e-07 6.7666421e-06 -1.789064e-06 -3.6872976e-06 -0.0065603786 0 2948800 -0.0065603834 -0.0065603834 4.2957743e-07 6.5822815e-06 -1.7356228e-06 -3.5579264e-06 -0.0065603834 0 2948900 -0.006560388 -0.006560388 4.2838926e-07 6.4039185e-06 -1.6841862e-06 -3.4345645e-06 -0.006560388 0 2949000 -0.0065603925 -0.0065603925 4.2659717e-07 6.2313649e-06 -1.6346937e-06 -3.3168796e-06 -0.0065603925 0 2949100 -0.0065603967 -0.0065603967 4.2426378e-07 6.06441e-06 -1.5870577e-06 -3.204561e-06 -0.0065603967 0 2949200 -0.0065604008 -0.0065604008 4.2144661e-07 5.9028518e-06 -1.5411952e-06 -3.0973168e-06 -0.0065604008 0 2949300 -0.0065604047 -0.0065604047 4.1819848e-07 5.7464959e-06 -1.4970273e-06 -2.9948731e-06 -0.0065604047 0 2949400 -0.0065604084 -0.0065604084 4.1456783e-07 5.5951556e-06 -1.4544795e-06 -2.8969727e-06 -0.0065604084 0 2949500 -0.006560412 -0.006560412 4.105991e-07 5.4486517e-06 -1.4134808e-06 -2.8033736e-06 -0.006560412 0 2949600 -0.0065604154 -0.0065604154 4.0633302e-07 5.3068117e-06 -1.3739639e-06 -2.7138487e-06 -0.0065604154 0 2949700 -0.0065604187 -0.0065604187 4.0180687e-07 5.16947e-06 -1.3358651e-06 -2.6281843e-06 -0.0065604187 0 2949800 -0.0065604219 -0.0065604219 3.970548e-07 5.0364673e-06 -1.2991236e-06 -2.5461792e-06 -0.0065604219 0 2949900 -0.006560425 -0.006560425 3.9210801e-07 4.9076504e-06 -1.2636818e-06 -2.4676445e-06 -0.006560425 0 2950000 -0.0065604279 -0.0065604279 3.8699502e-07 4.782872e-06 -1.2294849e-06 -2.392402e-06 -0.0065604279 0 2950100 -0.0065604308 -0.0065604308 3.8174188e-07 4.6619905e-06 -1.1964807e-06 -2.3202842e-06 -0.0065604308 0 2950200 -0.0065604335 -0.0065604335 3.7637231e-07 4.5448697e-06 -1.1646197e-06 -2.2511331e-06 -0.0065604335 0 2950300 -0.0065604361 -0.0065604361 3.7090797e-07 4.4313784e-06 -1.1338547e-06 -2.1847999e-06 -0.0065604361 0 2950400 -0.0065604387 -0.0065604387 3.6536853e-07 4.3213906e-06 -1.1041407e-06 -2.1211443e-06 -0.0065604387 0 2950500 -0.0065604411 -0.0065604411 3.5977189e-07 4.2147849e-06 -1.075435e-06 -2.0600343e-06 -0.0065604411 0 2950600 -0.0065604435 -0.0065604435 3.5413429e-07 4.1114445e-06 -1.0476967e-06 -2.0013449e-06 -0.0065604435 0 2950700 -0.0065604458 -0.0065604458 3.4847041e-07 4.011257e-06 -1.0208872e-06 -1.9449586e-06 -0.0065604458 0 2950800 -0.006560448 -0.006560448 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3.1608569e-06 -7.9649943e-07 -1.4860991e-06 -0.0065604652 0 2951800 -0.0065604668 -0.0065604668 2.8744028e-07 3.0890211e-06 -7.7779646e-07 -1.4489038e-06 -0.0065604668 0 2951900 -0.0065604684 -0.0065604684 2.8219538e-07 3.0192732e-06 -7.5967322e-07 -1.4130138e-06 -0.0065604684 0 2952000 -0.0065604699 -0.0065604699 2.7702124e-07 2.9515442e-06 -7.4210828e-07 -1.3783721e-06 -0.0065604699 0 2952100 -0.0065604715 -0.0065604715 2.719206e-07 2.8857674e-06 -7.2508115e-07 -1.3449244e-06 -0.0065604715 0 2952200 -0.0065604729 -0.0065604729 2.6689577e-07 2.8218786e-06 -7.0857216e-07 -1.3126191e-06 -0.0065604729 0 2952300 -0.0065604744 -0.0065604744 2.6194864e-07 2.7598158e-06 -6.9256252e-07 -1.2814074e-06 -0.0065604744 0 2952400 -0.0065604757 -0.0065604757 2.5708082e-07 2.6995194e-06 -6.7703416e-07 -1.2512427e-06 -0.0065604757 0 2952500 -0.0065604771 -0.0065604771 2.5229354e-07 2.6409316e-06 -6.6196983e-07 -1.2220812e-06 -0.0065604771 0 2952600 -0.0065604784 -0.0065604784 2.4758777e-07 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-5.3351661e-07 -9.7735219e-07 -0.0065604891 0 2953600 -0.0065604901 -0.0065604901 2.0506848e-07 2.0946654e-06 -5.2259844e-07 -9.5686155e-07 -0.0065604901 0 2953700 -0.0065604912 -0.0065604912 2.012639e-07 2.0527613e-06 -5.1198419e-07 -9.3698542e-07 -0.0065604912 0 2953800 -0.0065604922 -0.0065604922 1.9753787e-07 2.0119777e-06 -5.0166369e-07 -9.1770042e-07 -0.0065604922 0 2953900 -0.0065604932 -0.0065604932 1.9388945e-07 1.9722797e-06 -4.9162711e-07 -8.9898424e-07 -0.0065604932 0 2954000 -0.0065604941 -0.0065604941 1.9031754e-07 1.9336334e-06 -4.818651e-07 -8.8081563e-07 -0.0065604941 0 2954100 -0.0065604951 -0.0065604951 1.868211e-07 1.8960061e-06 -4.7236856e-07 -8.631742e-07 -0.0065604951 0 2954200 -0.006560496 -0.006560496 1.8339896e-07 1.8593662e-06 -4.6312881e-07 -8.4604056e-07 -0.006560496 0 2954300 -0.0065604969 -0.0065604969 1.8004997e-07 1.8236834e-06 -4.5413745e-07 -8.2939608e-07 -0.0065604969 0 2954400 -0.0065604978 -0.0065604978 1.7677291e-07 1.7889282e-06 -4.4538641e-07 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-0.0065605176 1.0914726e-07 1.0989336e-06 -2.7282827e-07 -4.9866349e-07 -0.0065605176 0 2957300 -0.0065605181 -0.0065605181 1.074221e-07 1.0818119e-06 -2.685702e-07 -4.9097538e-07 -0.0065605181 0 2957400 -0.0065605187 -0.0065605187 1.0573394e-07 1.0650711e-06 -2.6440772e-07 -4.8346154e-07 -0.0065605187 0 2957500 -0.0065605192 -0.0065605192 1.0408189e-07 1.0487006e-06 -2.6033813e-07 -4.7611686e-07 -0.0065605192 0 2957600 -0.0065605197 -0.0065605197 1.0246503e-07 1.0326903e-06 -2.5635886e-07 -4.6893638e-07 -0.0065605197 0 2957700 -0.0065605203 -0.0065605203 1.0088252e-07 1.0170303e-06 -2.5246736e-07 -4.6191535e-07 -0.0065605203 0 2957800 -0.0065605208 -0.0065605208 9.9333517e-08 1.0017109e-06 -2.4866117e-07 -4.5504915e-07 -0.0065605208 0 2957900 -0.0065605213 -0.0065605213 9.7817173e-08 9.8672285e-07 -2.4493798e-07 -4.4833335e-07 -0.0065605213 0 2958000 -0.0065605218 -0.0065605218 9.6332699e-08 9.7205721e-07 -2.4129545e-07 -4.4176366e-07 -0.0065605218 0 2958100 -0.0065605223 -0.0065605223 9.4879311e-08 9.5770524e-07 -2.3773137e-07 -4.3533593e-07 -0.0065605223 0 2958200 -0.0065605228 -0.0065605228 9.3456223e-08 9.4365848e-07 -2.3424363e-07 -4.2904618e-07 -0.0065605228 0 2958300 -0.0065605233 -0.0065605233 9.206269e-08 9.2990873e-07 -2.3083014e-07 -4.2289052e-07 -0.0065605233 0 2958385 -0.0065605237 -0.0065605237 9.0900883e-08 9.1844904e-07 -2.2798553e-07 -4.1776086e-07 -0.0065605237 0 Loop time of 46.3576 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656035601954 -0.00656052368752 -0.00656052369229 Force two-norm initial, final = 3.10245e-05 2.18517e-06 Force max component initial, final = 2.70986e-05 4.75876e-07 Final line search alpha, max atom move = 1 4.75876e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.89 | 41.89 | 41.89 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.251 | 1.251 | 1.251 | 0.0 | 2.70 Output | 0.023723 | 0.023723 | 0.023723 | 0.0 | 0.05 Modify | 0.072352 | 0.072352 | 0.072352 | 0.0 | 0.16 Other | | 3.12 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2958385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2958385 -0.0065586228 -0.0065586228 0.0025896013 -0.0032397471 0.0028296825 0.0081788684 -0.0065586228 0 2958400 -0.0065586268 -0.0065586268 0.00029801249 -0.001811584 0.00066159536 0.0020440261 -0.0065586268 0 2958500 -0.006558631 -0.006558631 5.4652758e-07 2.8874103e-06 1.2608471e-06 -2.5086746e-06 -0.006558631 0 2958600 -0.0065586346 -0.0065586346 5.4051621e-07 6.431749e-06 -1.7563661e-06 -3.0538343e-06 -0.0065586346 0 2958700 -0.006558638 -0.006558638 5.339671e-07 6.2667344e-06 -1.7147781e-06 -2.950055e-06 -0.006558638 0 2958800 -0.0065586413 -0.0065586413 5.2711912e-07 6.0977968e-06 -1.665357e-06 -2.8510824e-06 -0.0065586413 0 2958900 -0.0065586445 -0.0065586445 5.2002041e-07 5.9343301e-06 -1.6177152e-06 -2.7565536e-06 -0.0065586445 0 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-0.0065586978 3.1262491e-07 2.9583093e-06 -7.8304481e-07 -1.2373898e-06 -0.0065586978 0 2961800 -0.006558699 -0.006558699 3.0645766e-07 2.8923307e-06 -7.6519557e-07 -1.2077621e-06 -0.006558699 0 2961900 -0.0065587001 -0.0065587001 3.0041152e-07 2.828269e-06 -7.4788924e-07 -1.1791451e-06 -0.0065587001 0 2962000 -0.0065587012 -0.0065587012 2.9448625e-07 2.7660609e-06 -7.3110637e-07 -1.1514958e-06 -0.0065587012 0 2962100 -0.0065587023 -0.0065587023 2.8868133e-07 2.7056454e-06 -7.1482829e-07 -1.1247731e-06 -0.0065587023 0 2962200 -0.0065587033 -0.0065587033 2.8299608e-07 2.6469637e-06 -6.9903708e-07 -1.0989384e-06 -0.0065587033 0 2962300 -0.0065587044 -0.0065587044 2.7742964e-07 2.5899591e-06 -6.8371553e-07 -1.0739546e-06 -0.0065587044 0 2962400 -0.0065587054 -0.0065587054 2.7198095e-07 2.5345767e-06 -6.6884717e-07 -1.0497867e-06 -0.0065587054 0 2962500 -0.0065587063 -0.0065587063 2.6664883e-07 2.4807638e-06 -6.5441612e-07 -1.0264012e-06 -0.0065587063 0 2962600 -0.0065587073 -0.0065587073 2.6143197e-07 2.4284695e-06 -6.404072e-07 -1.0037664e-06 -0.0065587073 0 2962700 -0.0065587082 -0.0065587082 2.5632895e-07 2.3776446e-06 -6.2680577e-07 -9.8185197e-07 -0.0065587082 0 2962800 -0.0065587091 -0.0065587091 2.5133825e-07 2.3282416e-06 -6.1359782e-07 -9.6062908e-07 -0.0065587091 0 2962900 -0.00655871 -0.00655871 2.4645826e-07 2.2802149e-06 -6.0076982e-07 -9.400703e-07 -0.00655871 0 2963000 -0.0065587109 -0.0065587109 2.4168731e-07 2.2335202e-06 -5.8830884e-07 -9.2014946e-07 -0.0065587109 0 2963100 -0.0065587118 -0.0065587118 2.3702365e-07 2.188115e-06 -5.762024e-07 -9.0084161e-07 -0.0065587118 0 2963200 -0.0065587126 -0.0065587126 2.324655e-07 2.143958e-06 -5.6443853e-07 -8.8212297e-07 -0.0065587126 0 2963300 -0.0065587134 -0.0065587134 2.2801104e-07 2.1010096e-06 -5.5300568e-07 -8.6397082e-07 -0.0065587134 0 2963400 -0.0065587142 -0.0065587142 2.2365838e-07 2.0592315e-06 -5.4189278e-07 -8.4636354e-07 -0.0065587142 0 2963500 -0.006558715 -0.006558715 2.1940565e-07 2.0185865e-06 -5.3108916e-07 -8.2928043e-07 -0.006558715 0 2963600 -0.0065587158 -0.0065587158 2.1525093e-07 1.9790391e-06 -5.2058456e-07 -8.1270176e-07 -0.0065587158 0 2963700 -0.0065587166 -0.0065587166 2.1119229e-07 1.9405546e-06 -5.1036908e-07 -7.9660868e-07 -0.0065587166 0 2963800 -0.0065587173 -0.0065587173 2.0722781e-07 1.9030998e-06 -5.0043324e-07 -7.8098315e-07 -0.0065587173 0 2963801 -0.0065587173 -0.0065587173 2.0722781e-07 1.9030998e-06 -5.0043324e-07 -7.8098315e-07 -0.0065587173 0 Loop time of 25.1962 on 1 procs for 5416 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655862278373 -0.00655871731351 -0.00655871731351 Force two-norm initial, final = 2.52071e-05 2.71844e-06 Force max component initial, final = 2.16017e-05 6.02937e-07 Final line search alpha, max atom move = 0.5 3.01469e-07 Iterations, force evaluations = 5416 5417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.845 | 22.845 | 22.845 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44443 | 0.44443 | 0.44443 | 0.0 | 1.76 Output | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.01 Modify | 0.083765 | 0.083765 | 0.083765 | 0.0 | 0.33 Other | | 1.821 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2963801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2963801 -0.006557205 -0.006557205 0.0020883627 -0.0021758956 0.001836802 0.0066041818 -0.006557205 0 2963900 -0.0065572107 -0.0065572107 5.9527597e-07 6.6937362e-08 2.818748e-06 -1.0998575e-06 -0.0065572107 0 2964000 -0.006557214 -0.006557214 5.8533284e-07 6.5103328e-06 -1.8046706e-06 -2.9496636e-06 -0.006557214 0 2964100 -0.0065572171 -0.0065572171 5.7638323e-07 6.3539444e-06 -1.7697041e-06 -2.8550905e-06 -0.0065572171 0 2964200 -0.0065572202 -0.0065572202 5.6730444e-07 6.1870318e-06 -1.7206233e-06 -2.7644952e-06 -0.0065572202 0 2964300 -0.0065572231 -0.0065572231 5.5813823e-07 6.0254662e-06 -1.6732424e-06 -2.6778091e-06 -0.0065572231 0 2964400 -0.0065572259 -0.0065572259 5.4891207e-07 5.8690985e-06 -1.6275353e-06 -2.594827e-06 -0.0065572259 0 2964500 -0.0065572285 -0.0065572285 5.3965073e-07 5.7177425e-06 -1.5834325e-06 -2.5153579e-06 -0.0065572285 0 2964600 -0.0065572311 -0.0065572311 5.3037657e-07 5.571219e-06 -1.5408676e-06 -2.4392217e-06 -0.0065572311 0 2964700 -0.0065572336 -0.0065572336 5.2110969e-07 5.4293558e-06 -1.4997777e-06 -2.366249e-06 -0.0065572336 0 2964800 -0.006557236 -0.006557236 5.1186819e-07 5.2919874e-06 -1.4601025e-06 -2.2962803e-06 -0.006557236 0 2964900 -0.0065572383 -0.0065572383 5.0266824e-07 5.1589546e-06 -1.4217847e-06 -2.2291651e-06 -0.0065572383 0 2965000 -0.0065572406 -0.0065572406 4.9352431e-07 5.0301044e-06 -1.3847697e-06 -2.1647618e-06 -0.0065572406 0 2965100 -0.0065572427 -0.0065572427 4.8444928e-07 4.9052897e-06 -1.3490055e-06 -2.1029365e-06 -0.0065572427 0 2965200 -0.0065572448 -0.0065572448 4.7545457e-07 4.784369e-06 -1.3144421e-06 -2.0435631e-06 -0.0065572448 0 2965300 -0.0065572468 -0.0065572468 4.665503e-07 4.6672059e-06 -1.2810324e-06 -1.9865226e-06 -0.0065572468 0 2965400 -0.0065572488 -0.0065572488 4.5774536e-07 4.5536697e-06 -1.2487309e-06 -1.9317027e-06 -0.0065572488 0 2965500 -0.0065572506 -0.0065572506 4.4904751e-07 4.4436342e-06 -1.2174945e-06 -1.8789972e-06 -0.0065572506 0 2965600 -0.0065572525 -0.0065572525 4.4046352e-07 4.3369782e-06 -1.1872818e-06 -1.8283059e-06 -0.0065572525 0 2965700 -0.0065572542 -0.0065572542 4.3199922e-07 4.2335849e-06 -1.1580533e-06 -1.7795339e-06 -0.0065572542 0 2965800 -0.0065572559 -0.0065572559 4.2365959e-07 4.1333419e-06 -1.1297714e-06 -1.7325917e-06 -0.0065572559 0 2965900 -0.0065572576 -0.0065572576 4.1544885e-07 4.0361412e-06 -1.1024001e-06 -1.6873946e-06 -0.0065572576 0 2966000 -0.0065572592 -0.0065572592 4.0737052e-07 3.9418785e-06 -1.0759047e-06 -1.6438623e-06 -0.0065572592 0 2966100 -0.0065572608 -0.0065572608 3.9942744e-07 3.8504536e-06 -1.0502523e-06 -1.601919e-06 -0.0065572608 0 2966200 -0.0065572623 -0.0065572623 3.9162193e-07 3.76177e-06 -1.0254115e-06 -1.5614927e-06 -0.0065572623 0 2966300 -0.0065572638 -0.0065572638 3.8395576e-07 3.6757346e-06 -1.0013518e-06 -1.5225155e-06 -0.0065572638 0 2966400 -0.0065572652 -0.0065572652 3.7643019e-07 3.5922579e-06 -9.7804443e-07 -1.4849229e-06 -0.0065572652 0 2966500 -0.0065572666 -0.0065572666 3.690461e-07 3.5112535e-06 -9.5546166e-07 -1.4486536e-06 -0.0065572666 0 2966600 -0.006557268 -0.006557268 3.6180395e-07 3.4326384e-06 -9.3357694e-07 -1.4136497e-06 -0.006557268 0 2966700 -0.0065572693 -0.0065572693 3.5470384e-07 3.3563325e-06 -9.1236483e-07 -1.3798561e-06 -0.0065572693 0 2966800 -0.0065572706 -0.0065572706 3.4774558e-07 3.2822585e-06 -8.9180096e-07 -1.3472208e-06 -0.0065572706 0 2966900 -0.0065572718 -0.0065572718 3.4092868e-07 3.2103421e-06 -8.7186196e-07 -1.3156941e-06 -0.0065572718 0 2967000 -0.0065572731 -0.0065572731 3.3425241e-07 3.1405116e-06 -8.5252542e-07 -1.2852289e-06 -0.0065572731 0 2967100 -0.0065572743 -0.0065572743 3.277158e-07 3.0726978e-06 -8.3376983e-07 -1.2557806e-06 -0.0065572743 0 2967200 -0.0065572754 -0.0065572754 3.2131769e-07 3.0068342e-06 -8.1557457e-07 -1.2273066e-06 -0.0065572754 0 2967300 -0.0065572766 -0.0065572766 3.1505672e-07 2.9428565e-06 -7.9791987e-07 -1.1997665e-06 -0.0065572766 0 2967400 -0.0065572777 -0.0065572777 3.089314e-07 2.8807029e-06 -7.8078671e-07 -1.173122e-06 -0.0065572777 0 2967500 -0.0065572788 -0.0065572788 3.0294008e-07 2.8203135e-06 -7.6415685e-07 -1.1473364e-06 -0.0065572788 0 2967600 -0.0065572799 -0.0065572799 2.9708102e-07 2.7616308e-06 -7.4801279e-07 -1.1223749e-06 -0.0065572799 0 2967700 -0.0065572809 -0.0065572809 2.9135234e-07 2.7045992e-06 -7.323377e-07 -1.0982045e-06 -0.0065572809 0 2967800 -0.0065572819 -0.0065572819 2.8575209e-07 2.6491652e-06 -7.1711542e-07 -1.0747935e-06 -0.0065572819 0 2967900 -0.0065572829 -0.0065572829 2.8027824e-07 2.595277e-06 -7.0233041e-07 -1.0521119e-06 -0.0065572829 0 2968000 -0.0065572839 -0.0065572839 2.749287e-07 2.5428849e-06 -6.8796776e-07 -1.0301311e-06 -0.0065572839 0 2968100 -0.0065572849 -0.0065572849 2.6970131e-07 2.4919407e-06 -6.7401311e-07 -1.0088236e-06 -0.0065572849 0 2968200 -0.0065572858 -0.0065572858 2.6459391e-07 2.4423979e-06 -6.6045266e-07 -9.8816356e-07 -0.0065572858 0 2968300 -0.0065572867 -0.0065572867 2.5960425e-07 2.3942119e-06 -6.4727314e-07 -9.6812597e-07 -0.0065572867 0 2968400 -0.0065572876 -0.0065572876 2.5473009e-07 2.3473392e-06 -6.344618e-07 -9.4868714e-07 -0.0065572876 0 2968500 -0.0065572885 -0.0065572885 2.4996917e-07 2.3017383e-06 -6.2200635e-07 -9.298244e-07 -0.0065572885 0 2968600 -0.0065572894 -0.0065572894 2.453192e-07 2.2573687e-06 -6.0989499e-07 -9.1151614e-07 -0.0065572894 0 2968700 -0.0065572902 -0.0065572902 2.4077791e-07 2.2141917e-06 -5.9811632e-07 -8.9374167e-07 -0.0065572902 0 2968800 -0.0065572911 -0.0065572911 2.3634302e-07 2.1721697e-06 -5.8665942e-07 -8.7648121e-07 -0.0065572911 0 2968900 -0.0065572919 -0.0065572919 2.3201224e-07 2.1312664e-06 -5.7551373e-07 -8.5971593e-07 -0.0065572919 0 2969000 -0.0065572927 -0.0065572927 2.2778333e-07 2.0914468e-06 -5.6466911e-07 -8.4342771e-07 -0.0065572927 0 2969100 -0.0065572935 -0.0065572935 2.2365402e-07 2.0526772e-06 -5.541158e-07 -8.275993e-07 -0.0065572935 0 2969200 -0.0065572943 -0.0065572943 2.1962208e-07 2.0149248e-06 -5.4384435e-07 -8.1221416e-07 -0.0065572943 0 2969300 -0.006557295 -0.006557295 2.1568531e-07 1.9781581e-06 -5.3384572e-07 -7.9725645e-07 -0.006557295 0 2969400 -0.0065572958 -0.0065572958 2.1184149e-07 1.9423467e-06 -5.2411115e-07 -7.8271104e-07 -0.0065572958 0 2969500 -0.0065572965 -0.0065572965 2.080885e-07 1.9074611e-06 -5.1463222e-07 -7.685634e-07 -0.0065572965 0 2969600 -0.0065572972 -0.0065572972 2.0442417e-07 1.873473e-06 -5.0540081e-07 -7.5479964e-07 -0.0065572972 0 2969700 -0.006557298 -0.006557298 2.0084641e-07 1.8403547e-06 -4.9640909e-07 -7.414064e-07 -0.006557298 0 2969800 -0.0065572987 -0.0065572987 1.9735315e-07 1.8080799e-06 -4.8764951e-07 -7.2837095e-07 -0.0065572987 0 2969900 -0.0065572993 -0.0065572993 1.9394234e-07 1.7766228e-06 -4.7911479e-07 -7.1568099e-07 -0.0065572993 0 2970000 -0.0065573 -0.0065573 1.9061198e-07 1.7459587e-06 -4.7079789e-07 -7.0332481e-07 -0.0065573 0 2970100 -0.0065573007 -0.0065573007 1.8736009e-07 1.7160635e-06 -4.6269208e-07 -6.9129112e-07 -0.0065573007 0 2970200 -0.0065573014 -0.0065573014 1.8418476e-07 1.6869141e-06 -4.5479079e-07 -6.7956909e-07 -0.0065573014 0 2970300 -0.006557302 -0.006557302 1.8108405e-07 1.6584882e-06 -4.4708771e-07 -6.6814836e-07 -0.006557302 0 2970400 -0.0065573026 -0.0065573026 1.7805613e-07 1.6307641e-06 -4.3957677e-07 -6.5701891e-07 -0.0065573026 0 2970500 -0.0065573033 -0.0065573033 1.7509917e-07 1.6037208e-06 -4.3225209e-07 -6.461712e-07 -0.0065573033 0 2970600 -0.0065573039 -0.0065573039 1.7221136e-07 1.5773381e-06 -4.2510801e-07 -6.3559602e-07 -0.0065573039 0 2970700 -0.0065573045 -0.0065573045 1.6939098e-07 1.5515965e-06 -4.1813903e-07 -6.2528451e-07 -0.0065573045 0 2970800 -0.0065573051 -0.0065573051 1.666363e-07 1.5264769e-06 -4.1133987e-07 -6.1522816e-07 -0.0065573051 0 2970900 -0.0065573057 -0.0065573057 1.6394565e-07 1.5019612e-06 -4.0470544e-07 -6.0541882e-07 -0.0065573057 0 2971000 -0.0065573063 -0.0065573063 1.613174e-07 1.4780316e-06 -3.982308e-07 -5.9584861e-07 -0.0065573063 0 2971100 -0.0065573069 -0.0065573069 1.5874993e-07 1.4546709e-06 -3.9191118e-07 -5.8650998e-07 -0.0065573069 0 2971200 -0.0065573074 -0.0065573074 1.5624168e-07 1.4318627e-06 -3.8574199e-07 -5.7739563e-07 -0.0065573074 0 2971300 -0.006557308 -0.006557308 1.5379115e-07 1.4095908e-06 -3.7971876e-07 -5.6849857e-07 -0.006557308 0 2971400 -0.0065573085 -0.0065573085 1.5139682e-07 1.3878397e-06 -3.7383722e-07 -5.5981205e-07 -0.0065573085 0 2971500 -0.0065573091 -0.0065573091 1.4905725e-07 1.3665945e-06 -3.6809318e-07 -5.5132957e-07 -0.0065573091 0 2971600 -0.0065573096 -0.0065573096 1.4677102e-07 1.3458406e-06 -3.6248265e-07 -5.4304488e-07 -0.0065573096 0 2971700 -0.0065573102 -0.0065573102 1.4453674e-07 1.3255639e-06 -3.5700175e-07 -5.3495197e-07 -0.0065573102 0 2971800 -0.0065573107 -0.0065573107 1.4235305e-07 1.3057509e-06 -3.5164673e-07 -5.2704502e-07 -0.0065573107 0 2971900 -0.0065573112 -0.0065573112 1.4021865e-07 1.2863883e-06 -3.4641394e-07 -5.1931845e-07 -0.0065573112 0 2972000 -0.0065573117 -0.0065573117 1.3813226e-07 1.2674635e-06 -3.4129988e-07 -5.1176684e-07 -0.0065573117 0 2972100 -0.0065573122 -0.0065573122 1.3609261e-07 1.248964e-06 -3.3630116e-07 -5.04385e-07 -0.0065573122 0 2972200 -0.0065573127 -0.0065573127 1.3409849e-07 1.2308779e-06 -3.3141449e-07 -4.9716793e-07 -0.0065573127 0 2972300 -0.0065573132 -0.0065573132 1.3214871e-07 1.2131936e-06 -3.266367e-07 -4.9011079e-07 -0.0065573132 0 2972400 -0.0065573137 -0.0065573137 1.3024213e-07 1.1959e-06 -3.2196472e-07 -4.8320888e-07 -0.0065573137 0 2972500 -0.0065573142 -0.0065573142 1.283776e-07 1.1789861e-06 -3.1739556e-07 -4.7645775e-07 -0.0065573142 0 2972600 -0.0065573147 -0.0065573147 1.2655403e-07 1.1624414e-06 -3.1292635e-07 -4.69853e-07 -0.0065573147 0 2972700 -0.0065573151 -0.0065573151 1.2477037e-07 1.1462559e-06 -3.085543e-07 -4.6339047e-07 -0.0065573151 0 2972800 -0.0065573156 -0.0065573156 1.2302556e-07 1.1304195e-06 -3.0427672e-07 -4.5706608e-07 -0.0065573156 0 2972900 -0.006557316 -0.006557316 1.2131859e-07 1.1149227e-06 -3.00091e-07 -4.5087592e-07 -0.006557316 0 2973000 -0.0065573165 -0.0065573165 1.1964849e-07 1.0997563e-06 -2.9599459e-07 -4.4481623e-07 -0.0065573165 0 2973100 -0.0065573169 -0.0065573169 1.1801427e-07 1.0849113e-06 -2.9198509e-07 -4.3888336e-07 -0.0065573169 0 2973200 -0.0065573174 -0.0065573174 1.1641503e-07 1.0703789e-06 -2.8806009e-07 -4.3307375e-07 -0.0065573174 0 2973300 -0.0065573178 -0.0065573178 1.1484985e-07 1.0561509e-06 -2.842173e-07 -4.27384e-07 -0.0065573178 0 2973400 -0.0065573182 -0.0065573182 1.1331784e-07 1.0422189e-06 -2.8045451e-07 -4.2181082e-07 -0.0065573182 0 2973500 -0.0065573187 -0.0065573187 1.1181816e-07 1.0285751e-06 -2.7676954e-07 -4.1635103e-07 -0.0065573187 0 2973600 -0.0065573191 -0.0065573191 1.1034995e-07 1.0152117e-06 -2.7316034e-07 -4.1100153e-07 -0.0065573191 0 2973700 -0.0065573195 -0.0065573195 1.0891241e-07 1.0021215e-06 -2.6962487e-07 -4.0575935e-07 -0.0065573195 0 2973800 -0.0065573199 -0.0065573199 1.0750476e-07 9.8929704e-07 -2.6616116e-07 -4.006216e-07 -0.0065573199 0 2973801 -0.0065573199 -0.0065573199 1.0749083e-07 9.8917011e-07 -2.6612688e-07 -4.0057074e-07 -0.0065573199 0 Loop time of 45.9027 on 1 procs for 10000 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655720500317 -0.00655731990257 -0.00655731990664 Force two-norm initial, final = 1.99152e-05 2.01859e-06 Force max component initial, final = 1.74456e-05 4.72602e-07 Final line search alpha, max atom move = 1 4.72602e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.145 | 41.145 | 41.145 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92345 | 0.92345 | 0.92345 | 0.0 | 2.01 Output | 0.041506 | 0.041506 | 0.041506 | 0.0 | 0.09 Modify | 0.071986 | 0.071986 | 0.071986 | 0.0 | 0.16 Other | | 3.72 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2973801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2973801 -0.0065561674 -0.0065561674 0.0016292623 -0.00089241288 0.0011014319 0.0046787678 -0.0065561674 0 2973900 -0.0065561698 -0.0065561698 4.5481746e-07 6.7608313e-07 9.3654916e-07 -2.481799e-07 -0.0065561698 0 2974000 -0.0065561712 -0.0065561712 4.4438715e-07 3.9757494e-06 -1.0767021e-06 -1.5658858e-06 -0.0065561712 0 2974100 -0.0065561725 -0.0065561725 4.3530518e-07 3.8862916e-06 -1.0569183e-06 -1.5234578e-06 -0.0065561725 0 2974200 -0.0065561738 -0.0065561738 4.2637607e-07 3.7920233e-06 -1.030491e-06 -1.4824041e-06 -0.0065561738 0 2974300 -0.0065561751 -0.0065561751 4.1760878e-07 3.7006372e-06 -1.0049039e-06 -1.442907e-06 -0.0065561751 0 2974400 -0.0065561763 -0.0065561763 4.0900509e-07 3.6120554e-06 -9.8014681e-07 -1.4048933e-06 -0.0065561763 0 2974500 -0.0065561774 -0.0065561774 4.0056623e-07 3.5261819e-06 -9.5618854e-07 -1.3682947e-06 -0.0065561774 0 2974600 -0.0065561786 -0.0065561786 3.9229294e-07 3.4429245e-06 -9.3299919e-07 -1.3330465e-06 -0.0065561786 0 2974700 -0.0065561797 -0.0065561797 3.8418554e-07 3.3621942e-06 -9.1055013e-07 -1.2990875e-06 -0.0065561797 0 2974800 -0.0065561807 -0.0065561807 3.7624393e-07 3.2839052e-06 -8.8881391e-07 -1.2663596e-06 -0.0065561807 0 2974900 -0.0065561818 -0.0065561818 3.6846766e-07 3.207975e-06 -8.6776427e-07 -1.2348078e-06 -0.0065561818 0 2975000 -0.0065561828 -0.0065561828 3.6085598e-07 3.1343239e-06 -8.4737602e-07 -1.20438e-06 -0.0065561828 0 2975100 -0.0065561838 -0.0065561838 3.5340782e-07 3.0628752e-06 -8.2762503e-07 -1.1750267e-06 -0.0065561838 0 2975200 -0.0065561847 -0.0065561847 3.461219e-07 2.993555e-06 -8.0848814e-07 -1.1467012e-06 -0.0065561847 0 2975300 -0.0065561857 -0.0065561857 3.3899667e-07 2.9262919e-06 -7.8994317e-07 -1.1193588e-06 -0.0065561857 0 2975400 -0.0065561866 -0.0065561866 3.3203044e-07 2.8610174e-06 -7.7196881e-07 -1.0929572e-06 -0.0065561866 0 2975500 -0.0065561875 -0.0065561875 3.252213e-07 2.7976651e-06 -7.5454466e-07 -1.0674565e-06 -0.0065561875 0 2975600 -0.0065561884 -0.0065561884 3.185672e-07 2.7361711e-06 -7.3765108e-07 -1.0428184e-06 -0.0065561884 0 2975700 -0.0065561892 -0.0065561892 3.1206596e-07 2.6764739e-06 -7.2126927e-07 -1.0190067e-06 -0.0065561892 0 2975800 -0.00655619 -0.00655619 3.057153e-07 2.6185141e-06 -7.0538118e-07 -9.9598699e-07 -0.00655619 0 2975900 -0.0065561908 -0.0065561908 2.9951282e-07 2.5622343e-06 -6.8996942e-07 -9.7372645e-07 -0.0065561908 0 2976000 -0.0065561916 -0.0065561916 2.9345606e-07 2.5075795e-06 -6.7501734e-07 -9.5219393e-07 -0.0065561916 0 2976100 -0.0065561924 -0.0065561924 2.8754248e-07 2.4544961e-06 -6.6050894e-07 -9.3135977e-07 -0.0065561924 0 2976200 -0.0065561932 -0.0065561932 2.8176948e-07 2.402933e-06 -6.4642882e-07 -9.1119571e-07 -0.0065561932 0 2976300 -0.0065561939 -0.0065561939 2.7613445e-07 2.3528404e-06 -6.327622e-07 -8.9167486e-07 -0.0065561939 0 2976400 -0.0065561946 -0.0065561946 2.7063468e-07 2.3041705e-06 -6.1949486e-07 -8.7277157e-07 -0.0065561946 0 2976500 -0.0065561953 -0.0065561953 2.6526752e-07 2.2568771e-06 -6.0661313e-07 -8.5446143e-07 -0.0065561953 0 2976600 -0.006556196 -0.006556196 2.6003024e-07 2.2109157e-06 -5.9410388e-07 -8.3672112e-07 -0.006556196 0 2976700 -0.0065561967 -0.0065561967 2.5492013e-07 2.1662433e-06 -5.8195445e-07 -8.1952845e-07 -0.0065561967 0 2976800 -0.0065561974 -0.0065561974 2.4993448e-07 2.1228183e-06 -5.7015269e-07 -8.0286221e-07 -0.0065561974 0 2976900 -0.0065561981 -0.0065561981 2.4507057e-07 2.0806008e-06 -5.5868689e-07 -7.8670219e-07 -0.0065561981 0 2977000 -0.0065561987 -0.0065561987 2.4032571e-07 2.039552e-06 -5.475458e-07 -7.7102907e-07 -0.0065561987 0 2977100 -0.0065561993 -0.0065561993 2.3569722e-07 1.9996346e-06 -5.3671858e-07 -7.5582441e-07 -0.0065561993 0 2977200 -0.0065562 -0.0065562 2.3118243e-07 1.9608127e-06 -5.2619479e-07 -7.410706e-07 -0.0065562 0 2977300 -0.0065562006 -0.0065562006 2.267787e-07 1.9230513e-06 -5.1596438e-07 -7.267508e-07 -0.0065562006 0 2977400 -0.0065562012 -0.0065562012 2.2248343e-07 1.8863169e-06 -5.0601767e-07 -7.1284891e-07 -0.0065562012 0 2977500 -0.0065562018 -0.0065562018 2.1829403e-07 1.850577e-06 -4.9634536e-07 -6.9934956e-07 -0.0065562018 0 2977600 -0.0065562024 -0.0065562024 2.1420796e-07 1.8158004e-06 -4.8693846e-07 -6.8623801e-07 -0.0065562024 0 2977700 -0.0065562029 -0.0065562029 2.1022271e-07 1.7819567e-06 -4.7778832e-07 -6.7350019e-07 -0.0065562029 0 2977800 -0.0065562035 -0.0065562035 2.0633581e-07 1.7490167e-06 -4.6888662e-07 -6.6112263e-07 -0.0065562035 0 2977900 -0.006556204 -0.006556204 2.0254483e-07 1.7169522e-06 -4.602253e-07 -6.4909238e-07 -0.006556204 0 2978000 -0.0065562046 -0.0065562046 1.9884737e-07 1.6857359e-06 -4.5179665e-07 -6.3739712e-07 -0.0065562046 0 2978100 -0.0065562051 -0.0065562051 1.9524109e-07 1.6553415e-06 -4.4359319e-07 -6.2602502e-07 -0.0065562051 0 2978200 -0.0065562057 -0.0065562057 1.9172367e-07 1.6257435e-06 -4.3560774e-07 -6.1496471e-07 -0.0065562057 0 2978300 -0.0065562062 -0.0065562062 1.8829286e-07 1.5969172e-06 -4.2783333e-07 -6.0420532e-07 -0.0065562062 0 2978400 -0.0065562067 -0.0065562067 1.8494644e-07 1.568839e-06 -4.202633e-07 -5.9373643e-07 -0.0065562067 0 2978500 -0.0065562072 -0.0065562072 1.8168222e-07 1.5414859e-06 -4.1289117e-07 -5.8354804e-07 -0.0065562072 0 2978600 -0.0065562077 -0.0065562077 1.7849811e-07 1.5148356e-06 -4.0571072e-07 -5.7363054e-07 -0.0065562077 0 2978700 -0.0065562082 -0.0065562082 1.75392e-07 1.4888667e-06 -3.9871595e-07 -5.6397475e-07 -0.0065562082 0 2978800 -0.0065562087 -0.0065562087 1.7236184e-07 1.4635584e-06 -3.9190105e-07 -5.5457183e-07 -0.0065562087 0 2978900 -0.0065562091 -0.0065562091 1.6940568e-07 1.4388908e-06 -3.8526043e-07 -5.4541329e-07 -0.0065562091 0 2979000 -0.0065562096 -0.0065562096 1.6652153e-07 1.4148443e-06 -3.787887e-07 -5.36491e-07 -0.0065562096 0 2979100 -0.0065562101 -0.0065562101 1.6370752e-07 1.3914003e-06 -3.7248063e-07 -5.277971e-07 -0.0065562101 0 2979200 -0.0065562105 -0.0065562105 1.6096178e-07 1.3685406e-06 -3.6633119e-07 -5.1932411e-07 -0.0065562105 0 2979300 -0.006556211 -0.006556211 1.582825e-07 1.3462478e-06 -3.6033553e-07 -5.1106479e-07 -0.006556211 0 2979400 -0.0065562114 -0.0065562114 1.5566791e-07 1.3245049e-06 -3.5448895e-07 -5.0301218e-07 -0.0065562114 0 2979500 -0.0065562119 -0.0065562119 1.5311629e-07 1.3032954e-06 -3.4878691e-07 -4.9515962e-07 -0.0065562119 0 2979600 -0.0065562123 -0.0065562123 1.5062595e-07 1.2826036e-06 -3.4322504e-07 -4.8750068e-07 -0.0065562123 0 2979700 -0.0065562127 -0.0065562127 1.4819524e-07 1.262414e-06 -3.3779912e-07 -4.8002918e-07 -0.0065562127 0 2979800 -0.0065562132 -0.0065562132 1.4582259e-07 1.242712e-06 -3.3250503e-07 -4.7273917e-07 -0.0065562132 0 2979900 -0.0065562136 -0.0065562136 1.4350641e-07 1.223483e-06 -3.2733887e-07 -4.6562493e-07 -0.0065562136 0 2980000 -0.006556214 -0.006556214 1.412452e-07 1.2047133e-06 -3.222968e-07 -4.5868095e-07 -0.006556214 0 2980100 -0.0065562144 -0.0065562144 1.3903748e-07 1.1863895e-06 -3.1737511e-07 -4.5190193e-07 -0.0065562144 0 2980200 -0.0065562148 -0.0065562148 1.368818e-07 1.1684984e-06 -3.1257027e-07 -4.4528275e-07 -0.0065562148 0 2980300 -0.0065562152 -0.0065562152 1.3477677e-07 1.1510276e-06 -3.0787883e-07 -4.388185e-07 -0.0065562152 0 2980400 -0.0065562156 -0.0065562156 1.3272102e-07 1.1339649e-06 -3.0329743e-07 -4.3250443e-07 -0.0065562156 0 2980500 -0.006556216 -0.006556216 1.3071321e-07 1.1172985e-06 -2.9882289e-07 -4.2633598e-07 -0.006556216 0 2980600 -0.0065562164 -0.0065562164 1.2875205e-07 1.101017e-06 -2.9445207e-07 -4.2030873e-07 -0.0065562164 0 2980700 -0.0065562167 -0.0065562167 1.268363e-07 1.0851093e-06 -2.9018196e-07 -4.1441845e-07 -0.0065562167 0 2980800 -0.0065562171 -0.0065562171 1.2496471e-07 1.0695648e-06 -2.8600965e-07 -4.0866103e-07 -0.0065562171 0 2980900 -0.0065562175 -0.0065562175 1.2313611e-07 1.0543732e-06 -2.8193233e-07 -4.0303252e-07 -0.0065562175 0 2981000 -0.0065562178 -0.0065562178 1.2134933e-07 1.0395244e-06 -2.7794725e-07 -3.9752912e-07 -0.0065562178 0 2981100 -0.0065562182 -0.0065562182 1.1960325e-07 1.0250087e-06 -2.7405181e-07 -3.9214716e-07 -0.0065562182 0 2981200 -0.0065562186 -0.0065562186 1.1789676e-07 1.0108168e-06 -2.7024342e-07 -3.8688307e-07 -0.0065562186 0 2981300 -0.0065562189 -0.0065562189 1.1622881e-07 9.9693952e-07 -2.6651964e-07 -3.8173343e-07 -0.0065562189 0 2981400 -0.0065562193 -0.0065562193 1.1459836e-07 9.8336809e-07 -2.6287806e-07 -3.7669495e-07 -0.0065562193 0 2981500 -0.0065562196 -0.0065562196 1.130044e-07 9.70094e-07 -2.5931638e-07 -3.7176441e-07 -0.0065562196 0 2981600 -0.00655622 -0.00655622 1.1144595e-07 9.5710897e-07 -2.5583236e-07 -3.6693875e-07 -0.00655622 0 2981700 -0.0065562203 -0.0065562203 1.0992206e-07 9.4440499e-07 -2.5242382e-07 -3.6221498e-07 -0.0065562203 0 2981800 -0.0065562206 -0.0065562206 1.084318e-07 9.3197433e-07 -2.4908867e-07 -3.5759025e-07 -0.0065562206 0 2981900 -0.006556221 -0.006556221 1.0697429e-07 9.1980946e-07 -2.4582488e-07 -3.5306172e-07 -0.006556221 0 2982000 -0.0065562213 -0.0065562213 1.0554864e-07 9.0790312e-07 -2.4263046e-07 -3.4862675e-07 -0.0065562213 0 2982100 -0.0065562216 -0.0065562216 1.0415399e-07 8.9624826e-07 -2.3950355e-07 -3.4428275e-07 -0.0065562216 0 2982200 -0.0065562219 -0.0065562219 1.0278954e-07 8.8483802e-07 -2.3644226e-07 -3.4002715e-07 -0.0065562219 0 2982300 -0.0065562223 -0.0065562223 1.0145446e-07 8.7366579e-07 -2.3344483e-07 -3.3585758e-07 -0.0065562223 0 2982400 -0.0065562226 -0.0065562226 1.00148e-07 8.6272518e-07 -2.3050951e-07 -3.3177167e-07 -0.0065562226 0 2982500 -0.0065562229 -0.0065562229 9.8869378e-08 8.5200992e-07 -2.2763464e-07 -3.2776715e-07 -0.0065562229 0 2982600 -0.0065562232 -0.0065562232 9.7617876e-08 8.41514e-07 -2.2481856e-07 -3.2384181e-07 -0.0065562232 0 2982700 -0.0065562235 -0.0065562235 9.639277e-08 8.3123159e-07 -2.2205973e-07 -3.1999355e-07 -0.0065562235 0 2982800 -0.0065562238 -0.0065562238 9.5193367e-08 8.2115699e-07 -2.1935661e-07 -3.1622028e-07 -0.0065562238 0 2982900 -0.0065562241 -0.0065562241 9.4018997e-08 8.1128474e-07 -2.1670772e-07 -3.1252003e-07 -0.0065562241 0 2983000 -0.0065562244 -0.0065562244 9.2868992e-08 8.0160948e-07 -2.1411163e-07 -3.0889087e-07 -0.0065562244 0 2983100 -0.0065562247 -0.0065562247 9.1742728e-08 7.9212604e-07 -2.1156694e-07 -3.0533092e-07 -0.0065562247 0 2983200 -0.006556225 -0.006556225 9.0639573e-08 7.8282941e-07 -2.0907231e-07 -3.0183839e-07 -0.006556225 0 2983300 -0.0065562253 -0.0065562253 8.9558942e-08 7.7371475e-07 -2.0662642e-07 -2.984115e-07 -0.0065562253 0 2983400 -0.0065562256 -0.0065562256 8.8500234e-08 7.6477732e-07 -2.0422802e-07 -2.9504859e-07 -0.0065562256 0 2983500 -0.0065562258 -0.0065562258 8.7462887e-08 7.5601255e-07 -2.0187587e-07 -2.9174801e-07 -0.0065562258 0 2983600 -0.0065562261 -0.0065562261 8.6446353e-08 7.4741599e-07 -1.9956879e-07 -2.8850815e-07 -0.0065562261 0 2983700 -0.0065562264 -0.0065562264 8.5450098e-08 7.3898336e-07 -1.9730559e-07 -2.8532748e-07 -0.0065562264 0 2983800 -0.0065562267 -0.0065562267 8.4473596e-08 7.3071047e-07 -1.9508519e-07 -2.8220449e-07 -0.0065562267 0 2983801 -0.0065562267 -0.0065562267 8.4463925e-08 7.3062854e-07 -1.9506321e-07 -2.8217355e-07 -0.0065562267 0 Loop time of 43.5715 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655616744399 -0.00655622667438 -0.00655622667711 Force two-norm initial, final = 1.34702e-05 1.65216e-06 Force max component initial, final = 1.23612e-05 3.70879e-07 Final line search alpha, max atom move = 1 3.70879e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.873 | 38.873 | 38.873 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2342 | 1.2342 | 1.2342 | 0.0 | 2.83 Output | 0.040181 | 0.040181 | 0.040181 | 0.0 | 0.09 Modify | 0.067931 | 0.067931 | 0.067931 | 0.0 | 0.16 Other | | 3.357 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2983801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2983801 -0.0065559276 -0.0065559276 0.00042350456 -0.00049636969 0.00038457084 0.0013823125 -0.0065559276 0 2983900 -0.0065559282 -0.0065559282 2.2606524e-07 3.3652201e-07 5.6427266e-07 -2.2259894e-07 -0.0065559282 0 2984000 -0.0065559286 -0.0065559286 2.2159604e-07 1.7487644e-06 -4.6394345e-07 -6.2003283e-07 -0.0065559286 0 2984100 -0.006555929 -0.006555929 2.1699465e-07 1.7154241e-06 -4.575201e-07 -6.0692001e-07 -0.006555929 0 2984200 -0.0065559294 -0.0065559294 2.1250842e-07 1.6796001e-06 -4.4787469e-07 -5.9420016e-07 -0.0065559294 0 2984300 -0.0065559298 -0.0065559298 2.0813804e-07 1.6447978e-06 -4.3850313e-07 -5.8188053e-07 -0.0065559298 0 2984400 -0.0065559302 -0.0065559302 2.0388074e-07 1.6109935e-06 -4.2940613e-07 -5.6994514e-07 -0.0065559302 0 2984500 -0.0065559306 -0.0065559306 1.9973377e-07 1.5781549e-06 -4.2057443e-07 -5.583792e-07 -0.0065559306 0 2984600 -0.006555931 -0.006555931 1.9569439e-07 1.5462508e-06 -4.1199907e-07 -5.4716855e-07 -0.006555931 0 2984700 -0.0065559314 -0.0065559314 1.9175993e-07 1.5152509e-06 -4.0367146e-07 -5.3629968e-07 -0.0065559314 0 2984800 -0.0065559317 -0.0065559317 1.8792774e-07 1.4851262e-06 -3.955833e-07 -5.257597e-07 -0.0065559317 0 2984900 -0.0065559321 -0.0065559321 1.8419522e-07 1.4558485e-06 -3.877266e-07 -5.1553625e-07 -0.0065559321 0 2985000 -0.0065559325 -0.0065559325 1.8055981e-07 1.4273906e-06 -3.8009365e-07 -5.0561753e-07 -0.0065559325 0 2985100 -0.0065559328 -0.0065559328 1.7701898e-07 1.3997263e-06 -3.7267707e-07 -4.9599227e-07 -0.0065559328 0 2985200 -0.0065559332 -0.0065559332 1.7357029e-07 1.3728302e-06 -3.6546969e-07 -4.8664963e-07 -0.0065559332 0 2985300 -0.0065559335 -0.0065559335 1.702113e-07 1.3466779e-06 -3.5846464e-07 -4.7757933e-07 -0.0065559335 0 2985400 -0.0065559338 -0.0065559338 1.6693964e-07 1.3212456e-06 -3.5165528e-07 -4.6877143e-07 -0.0065559338 0 2985500 -0.0065559342 -0.0065559342 1.6375301e-07 1.2965107e-06 -3.450352e-07 -4.6021648e-07 -0.0065559342 0 2985600 -0.0065559345 -0.0065559345 1.6064911e-07 1.272451e-06 -3.3859826e-07 -4.519054e-07 -0.0065559345 0 2985700 -0.0065559348 -0.0065559348 1.5762573e-07 1.2490452e-06 -3.3233848e-07 -4.438295e-07 -0.0065559348 0 2985800 -0.0065559352 -0.0065559352 1.5468069e-07 1.2262726e-06 -3.2625016e-07 -4.3598043e-07 -0.0065559352 0 2985900 -0.0065559355 -0.0065559355 1.5181186e-07 1.2041135e-06 -3.2032774e-07 -4.2835021e-07 -0.0065559355 0 2986000 -0.0065559358 -0.0065559358 1.4901717e-07 1.1825486e-06 -3.1456591e-07 -4.2093117e-07 -0.0065559358 0 2986100 -0.0065559361 -0.0065559361 1.4629461e-07 1.1615593e-06 -3.0895949e-07 -4.1371597e-07 -0.0065559361 0 2986200 -0.0065559364 -0.0065559364 1.4364216e-07 1.1411276e-06 -3.0350356e-07 -4.0669758e-07 -0.0065559364 0 2986300 -0.0065559367 -0.0065559367 1.4105793e-07 1.1212363e-06 -2.9819328e-07 -3.9986919e-07 -0.0065559367 0 2986400 -0.006555937 -0.006555937 1.3854001e-07 1.1018684e-06 -2.9302407e-07 -3.9322432e-07 -0.006555937 0 2986500 -0.0065559373 -0.0065559373 1.3608658e-07 1.0830079e-06 -2.8799146e-07 -3.8675674e-07 -0.0065559373 0 2986600 -0.0065559376 -0.0065559376 1.3369585e-07 1.0646391e-06 -2.830911e-07 -3.8046047e-07 -0.0065559376 0 2986700 -0.0065559378 -0.0065559378 1.3136605e-07 1.0467468e-06 -2.7831891e-07 -3.7432975e-07 -0.0065559378 0 2986800 -0.0065559381 -0.0065559381 1.2909551e-07 1.0293164e-06 -2.7367082e-07 -3.6835903e-07 -0.0065559381 0 2986900 -0.0065559384 -0.0065559384 1.2688257e-07 1.0123337e-06 -2.6914295e-07 -3.6254301e-07 -0.0065559384 0 2987000 -0.0065559387 -0.0065559387 1.2472561e-07 9.9578501e-07 -2.6473159e-07 -3.5687658e-07 -0.0065559387 0 2987100 -0.006555939 -0.006555939 1.2262307e-07 9.7965719e-07 -2.6043312e-07 -3.5135485e-07 -0.006555939 0 2987200 -0.0065559392 -0.0065559392 1.2057342e-07 9.6393736e-07 -2.5624404e-07 -3.4597306e-07 -0.0065559392 0 2987300 -0.0065559395 -0.0065559395 1.1857517e-07 9.486132e-07 -2.5216098e-07 -3.4072669e-07 -0.0065559395 0 2987400 -0.0065559397 -0.0065559397 1.166269e-07 9.3367273e-07 -2.4818068e-07 -3.3561134e-07 -0.0065559397 0 2987500 -0.00655594 -0.00655594 1.1472717e-07 9.1910439e-07 -2.4430002e-07 -3.3062286e-07 -0.00655594 0 2987600 -0.0065559403 -0.0065559403 1.1287464e-07 9.0489697e-07 -2.4051593e-07 -3.2575713e-07 -0.0065559403 0 2987700 -0.0065559405 -0.0065559405 1.1106797e-07 8.9103967e-07 -2.3682548e-07 -3.2101029e-07 -0.0065559405 0 2987800 -0.0065559408 -0.0065559408 1.0930586e-07 8.77522e-07 -2.3322584e-07 -3.1637857e-07 -0.0065559408 0 2987900 -0.006555941 -0.006555941 1.0758707e-07 8.6433384e-07 -2.2971428e-07 -3.1185836e-07 -0.006555941 0 2988000 -0.0065559413 -0.0065559413 1.0591038e-07 8.5146542e-07 -2.2628811e-07 -3.0744617e-07 -0.0065559413 0 2988100 -0.0065559415 -0.0065559415 1.042746e-07 8.3890723e-07 -2.229448e-07 -3.0313864e-07 -0.0065559415 0 2988200 -0.0065559418 -0.0065559418 1.0267857e-07 8.266501e-07 -2.1968186e-07 -2.9893254e-07 -0.0065559418 0 2988300 -0.006555942 -0.006555942 1.0112118e-07 8.1468518e-07 -2.1649688e-07 -2.9482475e-07 -0.006555942 0 2988400 -0.0065559422 -0.0065559422 9.9601341e-08 8.0300388e-07 -2.1338758e-07 -2.9081227e-07 -0.0065559422 0 2988500 -0.0065559425 -0.0065559425 9.8117989e-08 7.9159786e-07 -2.103517e-07 -2.8689219e-07 -0.0065559425 0 2988600 -0.0065559427 -0.0065559427 9.6670114e-08 7.8045911e-07 -2.0738707e-07 -2.830617e-07 -0.0065559427 0 2988700 -0.0065559429 -0.0065559429 9.525671e-08 7.6957985e-07 -2.044916e-07 -2.7931812e-07 -0.0065559429 0 2988800 -0.0065559431 -0.0065559431 9.3876806e-08 7.5895253e-07 -2.0166327e-07 -2.7565885e-07 -0.0065559431 0 2988900 -0.0065559434 -0.0065559434 9.2529464e-08 7.4856986e-07 -1.9890011e-07 -2.7208135e-07 -0.0065559434 0 2989000 -0.0065559436 -0.0065559436 9.1213776e-08 7.384248e-07 -1.9620023e-07 -2.6858323e-07 -0.0065559436 0 2989100 -0.0065559438 -0.0065559438 8.9928862e-08 7.2851051e-07 -1.9356179e-07 -2.6516214e-07 -0.0065559438 0 2989200 -0.006555944 -0.006555944 8.8673844e-08 7.1882037e-07 -1.9098303e-07 -2.6181581e-07 -0.006555944 0 2989300 -0.0065559443 -0.0065559443 8.7447893e-08 7.0934798e-07 -1.8846223e-07 -2.5854208e-07 -0.0065559443 0 2989400 -0.0065559445 -0.0065559445 8.6250215e-08 7.0008714e-07 -1.859977e-07 -2.553388e-07 -0.0065559445 0 2989500 -0.0065559447 -0.0065559447 8.5080006e-08 6.9103185e-07 -1.8358786e-07 -2.5220398e-07 -0.0065559447 0 2989600 -0.0065559449 -0.0065559449 8.3936499e-08 6.8217628e-07 -1.8123115e-07 -2.4913563e-07 -0.0065559449 0 2989700 -0.0065559451 -0.0065559451 8.2818973e-08 6.7351483e-07 -1.7892606e-07 -2.4613185e-07 -0.0065559451 0 2989800 -0.0065559453 -0.0065559453 8.172669e-08 6.6504201e-07 -1.7667112e-07 -2.4319082e-07 -0.0065559453 0 2989900 -0.0065559455 -0.0065559455 8.0658955e-08 6.5675256e-07 -1.7446494e-07 -2.4031075e-07 -0.0065559455 0 2990000 -0.0065559457 -0.0065559457 7.9615092e-08 6.4864135e-07 -1.7230614e-07 -2.3748993e-07 -0.0065559457 0 2990100 -0.0065559459 -0.0065559459 7.8594449e-08 6.4070344e-07 -1.7019339e-07 -2.347267e-07 -0.0065559459 0 2990200 -0.0065559461 -0.0065559461 7.7596378e-08 6.3293401e-07 -1.6812542e-07 -2.3201946e-07 -0.0065559461 0 2990300 -0.0065559463 -0.0065559463 7.6620267e-08 6.2532844e-07 -1.6610098e-07 -2.2936666e-07 -0.0065559463 0 2990400 -0.0065559465 -0.0065559465 7.5665511e-08 6.178822e-07 -1.6411888e-07 -2.2676679e-07 -0.0065559465 0 2990500 -0.0065559467 -0.0065559467 7.4731512e-08 6.1059089e-07 -1.6217794e-07 -2.2421841e-07 -0.0065559467 0 2990600 -0.0065559469 -0.0065559469 7.3817736e-08 6.0345035e-07 -1.6027703e-07 -2.217201e-07 -0.0065559469 0 2990700 -0.0065559471 -0.0065559471 7.2923599e-08 5.9645641e-07 -1.5841508e-07 -2.1927053e-07 -0.0065559471 0 2990800 -0.0065559473 -0.0065559473 7.204859e-08 5.8960513e-07 -1.56591e-07 -2.1686835e-07 -0.0065559473 0 2990900 -0.0065559475 -0.0065559475 7.1192185e-08 5.8289266e-07 -1.5480378e-07 -2.1451232e-07 -0.0065559475 0 2991000 -0.0065559477 -0.0065559477 7.0353871e-08 5.7631526e-07 -1.5305245e-07 -2.122012e-07 -0.0065559477 0 2991100 -0.0065559478 -0.0065559478 6.9533176e-08 5.698693e-07 -1.51336e-07 -2.0993377e-07 -0.0065559478 0 2991200 -0.006555948 -0.006555948 6.8729618e-08 5.6355128e-07 -1.4965352e-07 -2.0770891e-07 -0.006555948 0 2991300 -0.0065559482 -0.0065559482 6.7942743e-08 5.5735781e-07 -1.4800409e-07 -2.0552549e-07 -0.0065559482 0 2991400 -0.0065559484 -0.0065559484 6.7172085e-08 5.5128554e-07 -1.4638687e-07 -2.0338242e-07 -0.0065559484 0 2991500 -0.0065559486 -0.0065559486 6.6417235e-08 5.4533133e-07 -1.4480098e-07 -2.0127864e-07 -0.0065559486 0 2991600 -0.0065559487 -0.0065559487 6.567777e-08 5.3949206e-07 -1.4324559e-07 -1.9921316e-07 -0.0065559487 0 2991700 -0.0065559489 -0.0065559489 6.4953269e-08 5.3376471e-07 -1.4171991e-07 -1.9718499e-07 -0.0065559489 0 2991800 -0.0065559491 -0.0065559491 6.4243352e-08 5.2814638e-07 -1.4022317e-07 -1.9519316e-07 -0.0065559491 0 2991900 -0.0065559493 -0.0065559493 6.3547614e-08 5.2263421e-07 -1.3875461e-07 -1.9323676e-07 -0.0065559493 0 2992000 -0.0065559494 -0.0065559494 6.2865705e-08 5.172255e-07 -1.373135e-07 -1.9131488e-07 -0.0065559494 0 2992100 -0.0065559496 -0.0065559496 6.2197244e-08 5.1191754e-07 -1.3589914e-07 -1.8942667e-07 -0.0065559496 0 2992200 -0.0065559498 -0.0065559498 6.154189e-08 5.0670777e-07 -1.3451084e-07 -1.8757126e-07 -0.0065559498 0 2992300 -0.0065559499 -0.0065559499 6.0899297e-08 5.0159368e-07 -1.3314794e-07 -1.8574785e-07 -0.0065559499 0 2992400 -0.0065559501 -0.0065559501 6.0269139e-08 4.9657285e-07 -1.3180979e-07 -1.8395564e-07 -0.0065559501 0 2992500 -0.0065559503 -0.0065559503 5.9651085e-08 4.916429e-07 -1.3049576e-07 -1.8219389e-07 -0.0065559503 0 2992600 -0.0065559504 -0.0065559504 5.904483e-08 4.8680155e-07 -1.2920525e-07 -1.8046181e-07 -0.0065559504 0 2992700 -0.0065559506 -0.0065559506 5.845007e-08 4.8204657e-07 -1.2793766e-07 -1.787587e-07 -0.0065559506 0 2992800 -0.0065559508 -0.0065559508 5.786651e-08 4.7737582e-07 -1.2669243e-07 -1.7708385e-07 -0.0065559508 0 2992900 -0.0065559509 -0.0065559509 5.7293861e-08 4.7278718e-07 -1.25469e-07 -1.7543659e-07 -0.0065559509 0 2993000 -0.0065559511 -0.0065559511 5.6731856e-08 4.6827865e-07 -1.2426683e-07 -1.7381625e-07 -0.0065559511 0 2993100 -0.0065559512 -0.0065559512 5.6180201e-08 4.6384821e-07 -1.230854e-07 -1.7222221e-07 -0.0065559512 0 2993200 -0.0065559514 -0.0065559514 5.5638656e-08 4.5949398e-07 -1.2192419e-07 -1.7065382e-07 -0.0065559514 0 2993300 -0.0065559515 -0.0065559515 5.5106964e-08 4.5521408e-07 -1.2078272e-07 -1.6911047e-07 -0.0065559515 0 2993400 -0.0065559517 -0.0065559517 5.4584871e-08 4.5100672e-07 -1.1966051e-07 -1.675916e-07 -0.0065559517 0 2993500 -0.0065559519 -0.0065559519 5.4072143e-08 4.4687014e-07 -1.1855708e-07 -1.6609663e-07 -0.0065559519 0 2993600 -0.006555952 -0.006555952 5.3568547e-08 4.4280264e-07 -1.1747199e-07 -1.6462501e-07 -0.006555952 0 2993700 -0.0065559522 -0.0065559522 5.3073847e-08 4.3880254e-07 -1.1640481e-07 -1.6317619e-07 -0.0065559522 0 2993800 -0.0065559523 -0.0065559523 5.2587838e-08 4.3486826e-07 -1.153551e-07 -1.6174965e-07 -0.0065559523 0 2993801 -0.0065559523 -0.0065559523 5.2583022e-08 4.3482924e-07 -1.1534469e-07 -1.6173549e-07 -0.0065559523 0 Loop time of 43.9006 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655592761984 -0.00655595230432 -0.00655595230581 Force two-norm initial, final = 4.53185e-06 1.21912e-06 Force max component initial, final = 3.65246e-06 2.46659e-07 Final line search alpha, max atom move = 1 2.46659e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.555 | 39.555 | 39.555 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1376 | 1.1376 | 1.1376 | 0.0 | 2.59 Output | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.05 Modify | 0.088115 | 0.088115 | 0.088115 | 0.0 | 0.20 Other | | 3.096 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2993801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2993801 -0.0065562431 -0.0065562431 -0.00040351299 0.00032239921 -0.00030530095 -0.0012276372 -0.0065562431 0 2993900 -0.0065562433 -0.0065562433 -6.9443691e-08 6.9962832e-07 -6.035536e-07 -3.044058e-07 -0.0065562433 0 2994000 -0.0065562434 -0.0065562434 -6.6574725e-08 -3.3827576e-07 8.2066911e-08 5.6484669e-08 -0.0065562434 0 2994100 -0.0065562436 -0.0065562436 -6.3722592e-08 -3.2393216e-07 8.0241071e-08 5.2523311e-08 -0.0065562436 0 2994200 -0.0065562437 -0.0065562437 -6.0967483e-08 -3.0765234e-07 7.6118435e-08 4.8631456e-08 -0.0065562437 0 2994300 -0.0065562438 -0.0065562438 -5.8308322e-08 -2.9191282e-07 7.2125888e-08 4.486197e-08 -0.0065562438 0 2994400 -0.006556244 -0.006556244 -5.5741569e-08 -2.7670245e-07 6.8266289e-08 4.121145e-08 -0.006556244 0 2994500 -0.0065562441 -0.0065562441 -5.3263857e-08 -2.6200377e-07 6.4535364e-08 3.7676835e-08 -0.0065562441 0 2994600 -0.0065562442 -0.0065562442 -5.0871929e-08 -2.4779989e-07 6.0929008e-08 3.4255091e-08 -0.0065562442 0 2994700 -0.0065562443 -0.0065562443 -4.8562686e-08 -2.3407447e-07 5.744321e-08 3.0943205e-08 -0.0065562443 0 2994800 -0.0065562445 -0.0065562445 -4.6333123e-08 -2.2081173e-07 5.4074116e-08 2.7738249e-08 -0.0065562445 0 2994900 -0.0065562446 -0.0065562446 -4.4180369e-08 -2.0799642e-07 5.0817959e-08 2.4637358e-08 -0.0065562446 0 2995000 -0.0065562447 -0.0065562447 -4.2101669e-08 -1.9561379e-07 4.7671122e-08 2.1637664e-08 -0.0065562447 0 2995100 -0.0065562448 -0.0065562448 -4.0094373e-08 -1.836496e-07 4.4630076e-08 1.8736403e-08 -0.0065562448 0 2995200 -0.0065562449 -0.0065562449 -3.8155936e-08 -1.7209005e-07 4.1691415e-08 1.5930826e-08 -0.0065562449 0 2995300 -0.0065562451 -0.0065562451 -3.6283902e-08 -1.6092183e-07 3.885185e-08 1.321827e-08 -0.0065562451 0 2995400 -0.0065562452 -0.0065562452 -3.4475924e-08 -1.5013207e-07 3.610818e-08 1.0596113e-08 -0.0065562452 0 2995500 -0.0065562453 -0.0065562453 -3.2729735e-08 -1.3970831e-07 3.3457319e-08 8.0617846e-09 -0.0065562453 0 2995600 -0.0065562454 -0.0065562454 -3.1043163e-08 -1.2963855e-07 3.089627e-08 5.6127884e-09 -0.0065562454 0 2995700 -0.0065562455 -0.0065562455 -2.9414105e-08 -1.1991112e-07 2.8422137e-08 3.2466715e-09 -0.0065562455 0 2995800 -0.0065562456 -0.0065562456 -2.7840553e-08 -1.1051481e-07 2.6032115e-08 9.6103139e-10 -0.0065562456 0 2995900 -0.0065562457 -0.0065562457 -2.6320575e-08 -1.0143874e-07 2.3723493e-08 -1.2464771e-09 -0.0065562457 0 2996000 -0.0065562458 -0.0065562458 -2.4852301e-08 -9.267241e-08 2.1493632e-08 -3.378125e-09 -0.0065562458 0 2996100 -0.0065562459 -0.0065562459 -2.3433934e-08 -8.4205637e-08 1.9339991e-08 -5.4361543e-09 -0.0065562459 0 2996200 -0.006556246 -0.006556246 -2.2063743e-08 -7.6028622e-08 1.726011e-08 -7.4227161e-09 -0.006556246 0 2996300 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-3.3554963e-08 -5.2111024e-08 -0.0065562519 0 3003600 -0.006556252 -0.006556252 1.3409443e-08 1.25949e-07 -3.362407e-08 -5.2096602e-08 -0.006556252 0 3003700 -0.0065562521 -0.0065562521 1.3490678e-08 1.2623525e-07 -3.3687002e-08 -5.2076211e-08 -0.0065562521 0 3003800 -0.0065562521 -0.0065562521 1.3567996e-08 1.2649802e-07 -3.3743958e-08 -5.2050069e-08 -0.0065562521 0 3003801 -0.0065562521 -0.0065562521 1.356875e-08 1.2650052e-07 -3.3744498e-08 -5.2049776e-08 -0.0065562521 0 Loop time of 43.8174 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065562430701 -0.00655625212921 -0.00655625212984 Force two-norm initial, final = 3.65138e-06 7.93252e-07 Force max component initial, final = 3.24387e-06 1.40947e-07 Final line search alpha, max atom move = 1 1.40947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.714 | 39.714 | 39.714 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9575 | 0.9575 | 0.9575 | 0.0 | 2.19 Output | 0.02382 | 0.02382 | 0.02382 | 0.0 | 0.05 Modify | 0.027144 | 0.027144 | 0.027144 | 0.0 | 0.06 Other | | 3.095 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3003801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3003801 -0.0065571042 -0.0065571042 -0.0011917252 0.0011096107 -0.00096993969 -0.0037148467 -0.0065571042 0 3003900 -0.0065571053 -0.0065571053 -4.0652173e-07 1.2428699e-06 -1.8199438e-06 -6.424913e-07 -0.0065571053 0 3004000 -0.0065571057 -0.0065571057 -3.9469323e-07 -2.1843759e-06 5.2980487e-07 4.7049133e-07 -0.0065571057 0 3004100 -0.0065571061 -0.0065571061 -3.8251805e-07 -2.1315762e-06 5.2339723e-07 4.606248e-07 -0.0065571061 0 3004200 -0.0065571065 -0.0065571065 -3.7077196e-07 -2.0722026e-06 5.0919881e-07 4.5068793e-07 -0.0065571065 0 3004300 -0.0065571068 -0.0065571068 -3.5944542e-07 -2.014567e-06 4.9537108e-07 4.4085964e-07 -0.0065571068 0 3004400 -0.0065571072 -0.0065571072 -3.4852107e-07 -1.9586384e-06 4.819278e-07 4.3114744e-07 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-0.0065571155 0 3013600 -0.0065571156 -0.0065571156 -3.3193209e-08 -1.8813094e-07 4.5793873e-08 4.2757444e-08 -0.0065571156 0 3013700 -0.0065571156 -0.0065571156 -3.2487228e-08 -1.8385731e-07 4.4728798e-08 4.1666831e-08 -0.0065571156 0 3013800 -0.0065571156 -0.0065571156 -3.179847e-08 -1.7968788e-07 4.3689835e-08 4.0602636e-08 -0.0065571156 0 3013801 -0.0065571156 -0.0065571156 -3.179167e-08 -1.7964671e-07 4.3679573e-08 4.0592122e-08 -0.0065571156 0 Loop time of 43.8641 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065571041606 -0.00655711561947 -0.00655711561975 Force two-norm initial, final = 1.07751e-05 5.27671e-07 Force max component initial, final = 9.81576e-06 8.45875e-08 Final line search alpha, max atom move = 1 8.45875e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.704 | 39.704 | 39.704 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0592 | 1.0592 | 1.0592 | 0.0 | 2.41 Output | 0.076803 | 0.076803 | 0.076803 | 0.0 | 0.18 Modify | 0.08408 | 0.08408 | 0.08408 | 0.0 | 0.19 Other | | 2.94 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3013801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3013801 -0.0065584784 -0.0065584784 -0.001903357 0.0018597216 -0.001606456 -0.0059633365 -0.0065584784 0 3013900 -0.0065584814 -0.0065584814 -7.4521046e-07 2.1450836e-06 -3.1591585e-06 -1.2215565e-06 -0.0065584814 0 3014000 -0.0065584826 -0.0065584826 -7.2405469e-07 -3.6031791e-06 8.2144258e-07 6.0957249e-07 -0.0065584826 0 3014100 -0.0065584837 -0.0065584837 -7.0208068e-07 -3.5250486e-06 8.1510843e-07 6.0369812e-07 -0.0065584837 0 3014200 -0.0065584848 -0.0065584848 -6.8092192e-07 -3.4354073e-06 7.9551222e-07 5.9712931e-07 -0.0065584848 0 3014300 -0.0065584858 -0.0065584858 -6.6055548e-07 -3.3482617e-06 7.7635811e-07 5.9023717e-07 -0.0065584858 0 3014400 -0.0065584868 -0.0065584868 -6.4094621e-07 -3.2635767e-06 7.5767697e-07 5.8306105e-07 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-0.0065585098 -0.0065585098 -8.278032e-08 -4.6575888e-07 1.0906571e-07 1.0835221e-07 -0.0065585098 0 3023700 -0.0065585099 -0.0065585099 -8.1463596e-08 -4.5821623e-07 1.0726607e-07 1.0655937e-07 -0.0065585099 0 3023800 -0.00655851 -0.00655851 -8.0176573e-08 -4.5084111e-07 1.0550659e-07 1.048048e-07 -0.00655851 0 3023801 -0.00655851 -0.00655851 -8.0163855e-08 -4.5076819e-07 1.0548919e-07 1.0478744e-07 -0.00655851 0 Loop time of 43.9398 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655847839704 -0.00655850996568 -0.00655850996625 Force two-norm initial, final = 1.74164e-05 7.58303e-07 Force max component initial, final = 1.57557e-05 1.67576e-07 Final line search alpha, max atom move = 1 1.67576e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.724 | 39.724 | 39.724 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80421 | 0.80421 | 0.80421 | 0.0 | 1.83 Output | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 0.01 Modify | 0.051479 | 0.051479 | 0.051479 | 0.0 | 0.12 Other | | 3.357 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3023801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3023801 -0.0065603068 -0.0065603068 -0.0024963561 0.0025654107 -0.0022098682 -0.0078446109 -0.0065603068 0 3023900 -0.0065603124 -0.0065603124 -1.0389381e-06 3.5525657e-06 -4.6868762e-06 -1.9825038e-06 -0.0065603124 0 3024000 -0.0065603147 -0.0065603147 -1.0095342e-06 -4.4252577e-06 9.0060296e-07 4.9605203e-07 -0.0065603147 0 3024100 -0.0065603168 -0.0065603168 -9.7885688e-07 -4.3374685e-06 8.9959118e-07 5.013067e-07 -0.0065603168 0 3024200 -0.0065603189 -0.0065603189 -9.4936128e-07 -4.2329457e-06 8.7991624e-07 5.0494557e-07 -0.0065603189 0 3024300 -0.0065603209 -0.0065603209 -9.2100967e-07 -4.131219e-06 8.6059861e-07 5.0759134e-07 -0.0065603209 0 3024400 -0.0065603228 -0.0065603228 -8.9374927e-07 -4.0322623e-06 8.4169019e-07 5.0932431e-07 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3.151046e-07 2.888138e-07 -0.0065603619 0 3029100 -0.0065603623 -0.0065603623 -2.8070224e-07 -1.434932e-06 3.0897074e-07 2.8385451e-07 -0.0065603623 0 3029200 -0.0065603626 -0.0065603626 -2.7510192e-07 -1.407266e-06 3.0298512e-07 2.7897513e-07 -0.0065603626 0 3029300 -0.006560363 -0.006560363 -2.6965589e-07 -1.3802876e-06 2.9714397e-07 2.7417592e-07 -0.006560363 0 3029400 -0.0065603633 -0.0065603633 -2.6435906e-07 -1.3539778e-06 2.9144362e-07 2.6945697e-07 -0.0065603633 0 3029500 -0.0065603636 -0.0065603636 -2.5920648e-07 -1.3283182e-06 2.8588049e-07 2.6481827e-07 -0.0065603636 0 3029600 -0.006560364 -0.006560364 -2.5419343e-07 -1.303291e-06 2.8045109e-07 2.6025967e-07 -0.006560364 0 3029700 -0.0065603643 -0.0065603643 -2.4931538e-07 -1.278879e-06 2.7515196e-07 2.5578088e-07 -0.0065603643 0 3029800 -0.0065603646 -0.0065603646 -2.4456794e-07 -1.2550651e-06 2.699798e-07 2.5138154e-07 -0.0065603646 0 3029900 -0.0065603649 -0.0065603649 -2.3994688e-07 -1.2318332e-06 2.6493135e-07 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-0.0065604253 0 3030900 -0.0065604256 -0.0065604256 -2.0386594e-07 -1.0438101e-06 2.1818724e-07 2.1402508e-07 -0.0065604256 0 3031000 -0.0065604258 -0.0065604258 -2.0029377e-07 -1.0311243e-06 2.2022655e-07 2.1001644e-07 -0.0065604258 0 3031100 -0.0065604261 -0.0065604261 -1.9680596e-07 -1.0132365e-06 2.1635415e-07 2.0646447e-07 -0.0065604261 0 3031200 -0.0065604263 -0.0065604263 -1.9340544e-07 -9.9575523e-07 2.1255567e-07 2.0298325e-07 -0.0065604263 0 3031300 -0.0065604265 -0.0065604265 -1.9008955e-07 -9.7868539e-07 2.0884576e-07 1.9957098e-07 -0.0065604265 0 3031400 -0.0065604268 -0.0065604268 -1.8685577e-07 -9.62016e-07 2.0522216e-07 1.9622654e-07 -0.0065604268 0 3031500 -0.006560427 -0.006560427 -1.8370162e-07 -9.4573634e-07 2.0168265e-07 1.9294883e-07 -0.006560427 0 3031600 -0.0065604272 -0.0065604272 -1.8062473e-07 -9.2983597e-07 1.9822505e-07 1.8973672e-07 -0.0065604272 0 3031700 -0.0065604274 -0.0065604274 -1.7762282e-07 -9.1430478e-07 1.9484724e-07 1.8658907e-07 -0.0065604274 0 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-0.006560489 -1.3572345e-07 -6.9704551e-07 1.4706984e-07 1.4280531e-07 -0.006560489 0 3033700 -0.0065604891 -0.0065604891 -1.3375085e-07 -6.8666136e-07 1.4481696e-07 1.4059186e-07 -0.0065604891 0 3033800 -0.0065604893 -0.0065604893 -1.3182206e-07 -6.7650341e-07 1.426134e-07 1.3842382e-07 -0.0065604893 0 3033801 -0.0065604893 -0.0065604893 -1.3180299e-07 -6.7640295e-07 1.4259162e-07 1.3840237e-07 -0.0065604893 0 Loop time of 43.7067 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656030681822 -0.00656048931012 -0.00656048931175 Force two-norm initial, final = 2.31116e-05 1.2774e-06 Force max component initial, final = 2.07234e-05 3.10809e-07 Final line search alpha, max atom move = 1 3.10809e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2039 | 1.2039 | 1.2039 | 0.0 | 2.75 Output | 0.0034075 | 0.0034075 | 0.0034075 | 0.0 | 0.01 Modify | 0.031188 | 0.031188 | 0.031188 | 0.0 | 0.07 Other | | 2.971 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3033801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3033801 -0.0065626162 -0.0065626162 -0.0029297608 0.0032162029 -0.0027968011 -0.0092086844 -0.0065626162 0 3033900 -0.0065626244 -0.0065626244 -1.2459023e-06 5.5525752e-06 -6.4947857e-06 -2.7954964e-06 -0.0065626244 0 3034000 -0.0065626278 -0.0065626278 -1.2106265e-06 -4.547506e-06 7.111764e-07 2.0445022e-07 -0.0065626278 0 3034100 -0.0065626312 -0.0065626312 -1.1737219e-06 -4.4662516e-06 7.2119753e-07 2.2388829e-07 -0.0065626312 0 3034200 -0.0065626344 -0.0065626344 -1.138281e-06 -4.3627984e-06 7.0723852e-07 2.4071696e-07 -0.0065626344 0 3034300 -0.0065626374 -0.0065626374 -1.1042528e-06 -4.2620264e-06 6.934138e-07 2.5585407e-07 -0.0065626374 0 3034400 -0.0065626403 -0.0065626403 -1.0715706e-06 -4.1639285e-06 6.7979829e-07 2.6941839e-07 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-1.5822601e-06 2.7196915e-07 2.4886203e-07 -0.0065627048 0 3039100 -0.0065627055 -0.0065627055 -3.4707857e-07 -1.5531752e-06 2.669249e-07 2.4501464e-07 -0.0065627055 0 3039200 -0.0065627061 -0.0065627061 -3.405336e-07 -1.5247956e-06 2.6199631e-07 2.4119854e-07 -0.0065627061 0 3039300 -0.0065627068 -0.0065627068 -3.3416839e-07 -1.4971024e-06 2.5718071e-07 2.3741647e-07 -0.0065627068 0 3039400 -0.0065627074 -0.0065627074 -3.2797688e-07 -1.470077e-06 2.5247549e-07 2.3367083e-07 -0.0065627074 0 3039500 -0.006562708 -0.006562708 -3.2195322e-07 -1.4437015e-06 2.4787809e-07 2.2996378e-07 -0.006562708 0 3039600 -0.0065627086 -0.0065627086 -3.1609179e-07 -1.4179587e-06 2.4338601e-07 2.2629726e-07 -0.0065627086 0 3039700 -0.0065627092 -0.0065627092 -3.1038722e-07 -1.3928314e-06 2.3899677e-07 2.2267296e-07 -0.0065627092 0 3039800 -0.0065627098 -0.0065627098 -3.0483431e-07 -1.3683033e-06 2.3470795e-07 2.1909237e-07 -0.0065627098 0 3039900 -0.0065627104 -0.0065627104 -2.994281e-07 -1.3443583e-06 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-0.0065627191 0 3041800 -0.0065627195 -0.0065627195 -2.1917291e-07 -9.8188359e-07 1.6670709e-07 1.5765777e-07 -0.0065627195 0 3041900 -0.00656272 -0.00656272 -2.1589882e-07 -9.668462e-07 1.640497e-07 1.5510003e-07 -0.00656272 0 3042000 -0.0065627204 -0.0065627204 -2.1270078e-07 -9.5214212e-07 1.6145087e-07 1.5258892e-07 -0.0065627204 0 3042100 -0.0065627208 -0.0065627208 -2.0957656e-07 -9.3776276e-07 1.5890917e-07 1.5012391e-07 -0.0065627208 0 3042200 -0.0065627212 -0.0065627212 -2.0652405e-07 -9.2369975e-07 1.5642319e-07 1.477044e-07 -0.0065627212 0 3042300 -0.0065627216 -0.0065627216 -2.035412e-07 -9.0994497e-07 1.5399154e-07 1.4532983e-07 -0.0065627216 0 3042400 -0.0065627219 -0.0065627219 -2.0062599e-07 -8.9649047e-07 1.5161292e-07 1.4299958e-07 -0.0065627219 0 3042500 -0.0065627223 -0.0065627223 -1.9777652e-07 -8.8332861e-07 1.4928601e-07 1.4071303e-07 -0.0065627223 0 3042600 -0.0065627227 -0.0065627227 -1.9499094e-07 -8.7045189e-07 1.4700953e-07 1.3846953e-07 -0.0065627227 0 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-0.0065627262 -0.0065627262 -1.7028079e-07 -7.558619e-07 1.2676107e-07 1.1825847e-07 -0.0065627262 0 3043700 -0.0065627265 -0.0065627265 -1.6809128e-07 -7.4568301e-07 1.2496409e-07 1.1644506e-07 -0.0065627265 0 3043800 -0.0065627269 -0.0065627269 -1.6594756e-07 -7.3571402e-07 1.2320456e-07 1.1466677e-07 -0.0065627269 0 3043801 -0.0065627269 -0.0065627269 -1.6592635e-07 -7.3561538e-07 1.2318716e-07 1.1464916e-07 -0.0065627269 0 Loop time of 44.0304 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656261620556 -0.00656272687451 -0.00656272687775 Force two-norm initial, final = 2.74912e-05 1.8005e-06 Force max component initial, final = 2.43223e-05 4.39876e-07 Final line search alpha, max atom move = 1 4.39876e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.353 | 39.353 | 39.353 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0689 | 1.0689 | 1.0689 | 0.0 | 2.43 Output | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.05 Modify | 0.067755 | 0.067755 | 0.067755 | 0.0 | 0.15 Other | | 3.517 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3043801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3043801 -0.0065649125 -0.0065649125 -0.0029622882 0.0041462097 -0.0032594494 -0.0097736248 -0.0065649125 0 3043900 -0.0065649226 -0.0065649226 -1.2827004e-06 8.6124101e-06 -8.935777e-06 -3.5247342e-06 -0.0065649226 0 3044000 -0.0065649268 -0.0065649268 -1.2472311e-06 -3.8240685e-06 2.4191271e-07 -1.5953761e-07 -0.0065649268 0 3044100 -0.006564931 -0.006564931 -1.2094182e-06 -3.7680667e-06 2.6880619e-07 -1.2899399e-07 -0.006564931 0 3044200 -0.0065649349 -0.0065649349 -1.1731326e-06 -3.683238e-06 2.6561423e-07 -1.0177409e-07 -0.0065649349 0 3044300 -0.0065649387 -0.0065649387 -1.1383203e-06 -3.6005609e-06 2.6224844e-07 -7.6648358e-08 -0.0065649387 0 3044400 -0.0065649424 -0.0065649424 -1.1049103e-06 -3.5200587e-06 2.5880806e-07 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3053600 -0.0065650598 -0.0065650598 -1.9256185e-07 -6.8863022e-07 5.2825496e-08 5.8119166e-08 -0.0065650598 0 3053700 -0.0065650603 -0.0065650603 -1.9030912e-07 -6.799038e-07 5.2035701e-08 5.6940733e-08 -0.0065650603 0 3053800 -0.0065650608 -0.0065650608 -1.881018e-07 -6.7135269e-07 5.1262337e-08 5.5784941e-08 -0.0065650608 0 3053801 -0.0065650608 -0.0065650608 -1.8807995e-07 -6.7126804e-07 5.1254689e-08 5.5773495e-08 -0.0065650608 0 Loop time of 43.9827 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656491248965 -0.00656506080708 -0.00656506081222 Force two-norm initial, final = 3.00983e-05 2.2657e-06 Force max component initial, final = 2.5809e-05 5.42394e-07 Final line search alpha, max atom move = 1 5.42394e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.837 | 39.837 | 39.837 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96226 | 0.96226 | 0.96226 | 0.0 | 2.19 Output | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.05 Modify | 0.088367 | 0.088367 | 0.088367 | 0.0 | 0.20 Other | | 3.071 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3053801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3053801 -0.0065673033 -0.0065673033 -0.003012155 0.0041837728 -0.0037058618 -0.009514376 -0.0065673033 0 3053900 -0.0065673136 -0.0065673136 -1.1727034e-06 1.0718847e-05 -1.0439855e-05 -3.7971028e-06 -0.0065673136 0 3054000 -0.0065673181 -0.0065673181 -1.139934e-06 -2.5429006e-06 -4.3325501e-07 -4.4364651e-07 -0.0065673181 0 3054100 -0.0065673224 -0.0065673224 -1.1058059e-06 -2.5188002e-06 -3.8999557e-07 -4.0862198e-07 -0.0065673224 0 3054200 -0.0065673266 -0.0065673266 -1.0730808e-06 -2.4628489e-06 -3.7915637e-07 -3.7723699e-07 -0.0065673266 0 3054300 -0.0065673307 -0.0065673307 -1.0417049e-06 -2.4083131e-06 -3.6882879e-07 -3.4797293e-07 -0.0065673307 0 3054400 -0.0065673346 -0.0065673346 -1.0116127e-06 -2.3552399e-06 -3.5890139e-07 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max component initial, final = 2.5119e-05 6.07516e-07 Final line search alpha, max atom move = 1 6.07516e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.613 | 39.613 | 39.613 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1292 | 1.1292 | 1.1292 | 0.0 | 2.57 Output | 0.02376 | 0.02376 | 0.02376 | 0.0 | 0.05 Modify | 0.010677 | 0.010677 | 0.010677 | 0.0 | 0.02 Other | | 3.157 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3063801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3063801 -0.0065693776 -0.0065693776 -0.0025152915 0.004586232 -0.0041819237 -0.0079501827 -0.0065693776 0 3063900 -0.0065693864 -0.0065693864 -8.8577353e-07 1.3477241e-05 -1.2696325e-05 -3.4382367e-06 -0.0065693864 0 3064000 -0.0065693901 -0.0065693901 -8.622519e-07 -9.7147705e-07 -1.1299041e-06 -4.8537456e-07 -0.0065693901 0 3064100 -0.0065693937 -0.0065693937 -8.3770768e-07 -9.8578381e-07 -1.069652e-06 -4.5768718e-07 -0.0065693937 0 3064200 -0.0065693972 -0.0065693972 -8.1417114e-07 -9.6372203e-07 -1.0455493e-06 -4.3324209e-07 -0.0065693972 0 3064300 -0.0065694006 -0.0065694006 -7.9160385e-07 -9.4221005e-07 -1.0222465e-06 -4.1035497e-07 -0.0065694006 0 3064400 -0.0065694039 -0.0065694039 -7.699583e-07 -9.2132683e-07 -9.9961961e-07 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-1.7903488e-07 -2.1585537e-07 -2.3278203e-07 -8.8467239e-08 -0.0065695327 0 3073500 -0.0065695334 -0.0065695334 -1.7738191e-07 -2.1352935e-07 -2.3025372e-07 -8.836265e-08 -0.0065695334 0 3073600 -0.0065695342 -0.0065695342 -1.7575927e-07 -2.1124769e-07 -2.2777375e-07 -8.8256372e-08 -0.0065695342 0 3073700 -0.006569535 -0.006569535 -1.7416618e-07 -2.0900928e-07 -2.2534095e-07 -8.8148302e-08 -0.006569535 0 3073800 -0.0065695357 -0.0065695357 -1.7260187e-07 -2.0681309e-07 -2.2295417e-07 -8.803834e-08 -0.0065695357 0 3073801 -0.0065695357 -0.0065695357 -1.7258637e-07 -2.0679134e-07 -2.2293053e-07 -8.8037227e-08 -0.0065695357 0 Loop time of 43.9145 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656937756299 -0.00656953570595 -0.00656953571343 Force two-norm initial, final = 2.73539e-05 2.73373e-06 Force max component initial, final = 2.09849e-05 6.11338e-07 Final line search alpha, max atom move = 1 6.11338e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.383 | 39.383 | 39.383 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.076 | 1.076 | 1.076 | 0.0 | 2.45 Output | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.04 Modify | 0.071809 | 0.071809 | 0.071809 | 0.0 | 0.16 Other | | 3.364 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3073801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3073801 -0.0065707203 -0.0065707203 -0.0015244829 0.0044038351 -0.0040695135 -0.0049077703 -0.0065707203 0 3073900 -0.0065707257 -0.0065707257 -5.0056443e-07 1.3729287e-05 -1.2946998e-05 -2.2839823e-06 -0.0065707257 0 3074000 -0.0065707278 -0.0065707278 -4.8848723e-07 1.9740681e-07 -1.3882448e-06 -2.7462376e-07 -0.0065707278 0 3074100 -0.0065707299 -0.0065707299 -4.7676578e-07 1.589385e-07 -1.3261557e-06 -2.6308014e-07 -0.0065707299 0 3074200 -0.006570732 -0.006570732 -4.6549958e-07 1.5590623e-07 -1.2986773e-06 -2.5372765e-07 -0.006570732 0 3074300 -0.0065707339 -0.0065707339 -4.5467069e-07 1.5300027e-07 -1.2720268e-06 -2.4498552e-07 -0.0065707339 0 3074400 -0.0065707359 -0.0065707359 -4.4425824e-07 1.5012592e-07 -1.246088e-06 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-0.0065708233 0 3082600 -0.006570824 -0.006570824 -1.4654981e-07 3.1131071e-08 -3.5637545e-07 -1.1440505e-07 -0.006570824 0 3082700 -0.0065708247 -0.0065708247 -1.4539749e-07 3.0616918e-08 -3.5265569e-07 -1.1415369e-07 -0.0065708247 0 3082800 -0.0065708254 -0.0065708254 -1.4426502e-07 3.0113838e-08 -3.4900721e-07 -1.1390168e-07 -0.0065708254 0 3082900 -0.0065708261 -0.0065708261 -1.4315189e-07 2.9621556e-08 -3.4542827e-07 -1.1364896e-07 -0.0065708261 0 3083000 -0.0065708268 -0.0065708268 -1.4205762e-07 2.9139813e-08 -3.4191716e-07 -1.1339551e-07 -0.0065708268 0 3083100 -0.0065708275 -0.0065708275 -1.4098173e-07 2.8668354e-08 -3.3847227e-07 -1.1314128e-07 -0.0065708275 0 3083200 -0.0065708282 -0.0065708282 -1.3992377e-07 2.8206935e-08 -3.3509196e-07 -1.1288628e-07 -0.0065708282 0 3083300 -0.0065708289 -0.0065708289 -1.3888329e-07 2.7755305e-08 -3.317747e-07 -1.1263048e-07 -0.0065708289 0 3083400 -0.0065708295 -0.0065708295 -1.3785986e-07 2.7313244e-08 -3.2851895e-07 -1.1237387e-07 -0.0065708295 0 3083500 -0.0065708302 -0.0065708302 -1.3685305e-07 2.6880514e-08 -3.2532325e-07 -1.1211642e-07 -0.0065708302 0 3083600 -0.0065708309 -0.0065708309 -1.3586248e-07 2.6456886e-08 -3.2218616e-07 -1.1185816e-07 -0.0065708309 0 3083700 -0.0065708315 -0.0065708315 -1.3488774e-07 2.6042154e-08 -3.1910629e-07 -1.1159908e-07 -0.0065708315 0 3083800 -0.0065708322 -0.0065708322 -1.3392845e-07 2.563609e-08 -3.1608226e-07 -1.1133918e-07 -0.0065708322 0 3083801 -0.0065708322 -0.0065708322 -1.3391894e-07 2.5632072e-08 -3.1605231e-07 -1.1133658e-07 -0.0065708322 0 Loop time of 44.0009 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657072032193 -0.00657083220876 -0.00657083221537 Force two-norm initial, final = 2.0986e-05 2.5713e-06 Force max component initial, final = 1.2952e-05 5.33535e-07 Final line search alpha, max atom move = 1 5.33535e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.624 | 39.624 | 39.624 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1297 | 1.1297 | 1.1297 | 0.0 | 2.57 Output | 0.0033047 | 0.0033047 | 0.0033047 | 0.0 | 0.01 Modify | 0.031214 | 0.031214 | 0.031214 | 0.0 | 0.07 Other | | 3.213 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3083801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083801 -0.0065709093 -0.0065709093 -4.8861573e-05 0.0040976913 -0.0038916664 -0.00035260963 -0.0065709093 0 3083900 -0.0065709119 -0.0065709119 -1.509514e-07 1.2116793e-05 -1.1982036e-05 -5.8761151e-07 -0.0065709119 0 3084000 -0.0065709126 -0.0065709126 -1.4864757e-07 2.6412771e-07 -6.0103662e-07 -1.0903381e-07 -0.0065709126 0 3084100 -0.0065709133 -0.0065709133 -1.4729805e-07 2.284607e-07 -5.6250594e-07 -1.078489e-07 -0.0065709133 0 3084200 -0.006570914 -0.006570914 -1.4597873e-07 2.2516912e-07 -5.5532667e-07 -1.0777864e-07 -0.006570914 0 3084300 -0.0065709147 -0.0065709147 -1.4468678e-07 2.2203862e-07 -5.4839054e-07 -1.0770842e-07 -0.0065709147 0 3084400 -0.0065709154 -0.0065709154 -1.4342135e-07 2.1897905e-07 -5.4160799e-07 -1.076351e-07 -0.0065709154 0 3084500 -0.006570916 -0.006570916 -1.4218164e-07 2.159883e-07 -5.3497469e-07 -1.0755852e-07 -0.006570916 0 3084600 -0.0065709167 -0.0065709167 -1.4096687e-07 2.1306457e-07 -5.2848663e-07 -1.0747857e-07 -0.0065709167 0 3084700 -0.0065709174 -0.0065709174 -1.3977631e-07 2.102061e-07 -5.2213994e-07 -1.0739508e-07 -0.0065709174 0 3084800 -0.0065709181 -0.0065709181 -1.3860924e-07 2.0741118e-07 -5.1593086e-07 -1.0730804e-07 -0.0065709181 0 3084900 -0.0065709187 -0.0065709187 -1.3746497e-07 2.0467814e-07 -5.0985572e-07 -1.0721731e-07 -0.0065709187 0 3085000 -0.0065709194 -0.0065709194 -1.3634282e-07 2.0200538e-07 -5.0391099e-07 -1.0712286e-07 -0.0065709194 0 3085100 -0.00657092 -0.00657092 -1.3524218e-07 1.9939131e-07 -4.9809321e-07 -1.0702465e-07 -0.00657092 0 3085200 -0.0065709207 -0.0065709207 -1.3416242e-07 1.968344e-07 -4.9239902e-07 -1.0692263e-07 -0.0065709207 0 3085300 -0.0065709213 -0.0065709213 -1.3310294e-07 1.9433317e-07 -4.8682517e-07 -1.0681681e-07 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-0.0065709652 -0.0065709652 -8.3944718e-08 9.2898828e-08 -2.5419401e-07 -9.0538967e-08 -0.0065709652 0 3093600 -0.0065709656 -0.0065709656 -8.3595521e-08 9.2317371e-08 -2.5279012e-07 -9.0313817e-08 -0.0065709656 0 3093700 -0.0065709661 -0.0065709661 -8.324961e-08 9.1743567e-08 -2.5140334e-07 -9.0089054e-08 -0.0065709661 0 3093800 -0.0065709665 -0.0065709665 -8.2906935e-08 9.1177271e-08 -2.5003338e-07 -8.9864697e-08 -0.0065709665 0 3093801 -0.0065709665 -0.0065709665 -8.2903524e-08 9.1171646e-08 -2.5001976e-07 -8.9862458e-08 -0.0065709665 0 Loop time of 44.242 on 1 procs for 10000 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065709092675 -0.00657096650973 -0.0065709665142 Force two-norm initial, final = 1.51744e-05 2.11407e-06 Force max component initial, final = 1.08129e-05 4.03462e-07 Final line search alpha, max atom move = 1 4.03462e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.754 | 39.754 | 39.754 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0273 | 1.0273 | 1.0273 | 0.0 | 2.32 Output | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.01 Modify | 0.02708 | 0.02708 | 0.02708 | 0.0 | 0.06 Other | | 3.43 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3093801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093801 -0.00656964 -0.00656964 0.0017865247 0.0034154268 -0.0034530407 0.0053971881 -0.00656964 0 3093900 -0.0065696437 -0.0065696437 3.4082447e-08 7.7946513e-06 -8.559079e-06 8.6667504e-07 -0.0065696437 0 3094000 -0.0065696448 -0.0065696448 3.4706477e-08 -9.8402912e-07 1.7482864e-06 -6.6013787e-07 -0.0065696448 0 3094100 -0.0065696459 -0.0065696459 3.5295634e-08 -9.7842597e-07 1.7199207e-06 -6.356078e-07 -0.0065696459 0 3094200 -0.0065696469 -0.0065696469 3.5695368e-08 -9.4796359e-07 1.6675022e-06 -6.1245247e-07 -0.0065696469 0 3094300 -0.0065696479 -0.0065696479 3.5927708e-08 -9.1844572e-07 1.6166263e-06 -5.903975e-07 -0.0065696479 0 3094400 -0.0065696488 -0.0065696488 3.600781e-08 -8.89906e-07 1.56731e-06 -5.6938062e-07 -0.0065696488 0 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8.9475111e-08 -9.1834715e-08 -0.0065696814 0 3102700 -0.0065696816 -0.0065696816 -2.2931843e-08 -6.3105113e-08 8.5049952e-08 -9.0740367e-08 -0.0065696816 0 3102800 -0.0065696819 -0.0065696819 -2.3233002e-08 -6.0766979e-08 8.0742113e-08 -8.9674141e-08 -0.0065696819 0 3102900 -0.0065696821 -0.0065696821 -2.3525768e-08 -5.8490473e-08 7.6548292e-08 -8.8635124e-08 -0.0065696821 0 3103000 -0.0065696824 -0.0065696824 -2.381035e-08 -5.6273835e-08 7.246526e-08 -8.7622476e-08 -0.0065696824 0 3103100 -0.0065696826 -0.0065696826 -2.4086933e-08 -5.4115354e-08 6.8489896e-08 -8.6635342e-08 -0.0065696826 0 3103200 -0.0065696828 -0.0065696828 -2.4355701e-08 -5.201336e-08 6.4619172e-08 -8.5672916e-08 -0.0065696828 0 3103300 -0.0065696831 -0.0065696831 -2.4616857e-08 -4.9966272e-08 6.0850147e-08 -8.4734447e-08 -0.0065696831 0 3103400 -0.0065696833 -0.0065696833 -2.4870574e-08 -4.7972535e-08 5.7179972e-08 -8.3819158e-08 -0.0065696833 0 3103500 -0.0065696836 -0.0065696836 -2.5117027e-08 -4.6030637e-08 5.3605894e-08 -8.2926337e-08 -0.0065696836 0 3103600 -0.0065696838 -0.0065696838 -2.535641e-08 -4.4139121e-08 5.012521e-08 -8.2055318e-08 -0.0065696838 0 3103700 -0.006569684 -0.006569684 -2.5588871e-08 -4.2296555e-08 4.6735344e-08 -8.1205401e-08 -0.006569684 0 3103800 -0.0065696843 -0.0065696843 -2.5814594e-08 -4.050158e-08 4.3433747e-08 -8.0375949e-08 -0.0065696843 0 3103801 -0.0065696843 -0.0065696843 -2.5816816e-08 -4.0483865e-08 4.3401166e-08 -8.036775e-08 -0.0065696843 0 Loop time of 44.0757 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656964000646 -0.00656968426605 -0.00656968426841 Force two-norm initial, final = 1.94699e-05 1.53637e-06 Force max component initial, final = 1.42419e-05 2.91841e-07 Final line search alpha, max atom move = 1 2.91841e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.815 | 39.815 | 39.815 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84846 | 0.84846 | 0.84846 | 0.0 | 1.93 Output | 0.036072 | 0.036072 | 0.036072 | 0.0 | 0.08 Modify | 0.051528 | 0.051528 | 0.051528 | 0.0 | 0.12 Other | | 3.325 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3103801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3103801 -0.0065668596 -0.0065668596 0.0037338831 0.0023965214 -0.0028041167 0.011609245 -0.0065668596 0 3103900 -0.0065668707 -0.0065668707 4.6488702e-08 1.9407514e-06 -2.8276696e-06 1.0263843e-06 -0.0065668707 0 3104000 -0.0065668754 -0.0065668754 5.5376655e-08 -2.7670591e-06 5.5828812e-06 -2.6496921e-06 -0.0065668754 0 3104100 -0.0065668798 -0.0065668798 6.7960613e-08 -2.6966266e-06 5.4390167e-06 -2.5385082e-06 -0.0065668798 0 3104200 -0.006566884 -0.006566884 7.9260178e-08 -2.6123899e-06 5.2822768e-06 -2.4321064e-06 -0.006566884 0 3104300 -0.0065668879 -0.0065668879 8.9380167e-08 -2.5312359e-06 5.1305646e-06 -2.3311882e-06 -0.0065668879 0 3104400 -0.0065668917 -0.0065668917 9.8413128e-08 -2.4530775e-06 4.9837488e-06 -2.2354319e-06 -0.0065668917 0 3104500 -0.0065668952 -0.0065668952 1.0644482e-07 -2.3777863e-06 4.8416583e-06 -2.1445375e-06 -0.0065668952 0 3104600 -0.0065668986 -0.0065668986 1.1355473e-07 -2.3052401e-06 4.7041284e-06 -2.0582241e-06 -0.0065668986 0 3104700 -0.0065669018 -0.0065669018 1.1981652e-07 -2.2353229e-06 4.5710005e-06 -1.9762281e-06 -0.0065669018 0 3104800 -0.0065669048 -0.0065669048 1.2529841e-07 -2.1679241e-06 4.4421221e-06 -1.8983027e-06 -0.0065669048 0 3104900 -0.0065669077 -0.0065669077 1.3006363e-07 -2.1029387e-06 4.317346e-06 -1.8242164e-06 -0.0065669077 0 3105000 -0.0065669104 -0.0065669104 1.3417074e-07 -2.0402666e-06 4.1965308e-06 -1.753752e-06 -0.0065669104 0 3105100 -0.006566913 -0.006566913 1.3767396e-07 -1.9798124e-06 4.0795401e-06 -1.6867058e-06 -0.006566913 0 3105200 -0.0065669155 -0.0065669155 1.406235e-07 -1.9214854e-06 3.9662424e-06 -1.6228866e-06 -0.0065669155 0 3105300 -0.0065669178 -0.0065669178 1.4306584e-07 -1.865199e-06 3.8565114e-06 -1.5621149e-06 -0.0065669178 0 3105400 -0.0065669201 -0.0065669201 1.4504402e-07 -1.8108709e-06 3.7502251e-06 -1.5042222e-06 -0.0065669201 0 3105500 -0.0065669222 -0.0065669222 1.4659782e-07 -1.7584222e-06 3.6472661e-06 -1.4490504e-06 -0.0065669222 0 3105600 -0.0065669242 -0.0065669242 1.4776411e-07 -1.7077782e-06 3.5475212e-06 -1.3964507e-06 -0.0065669242 0 3105700 -0.0065669262 -0.0065669262 1.4857692e-07 -1.658867e-06 3.4508813e-06 -1.3462835e-06 -0.0065669262 0 3105800 -0.006566928 -0.006566928 1.4906778e-07 -1.6116205e-06 3.3572413e-06 -1.2984175e-06 -0.006566928 0 3105900 -0.0065669298 -0.0065669298 1.4926579e-07 -1.5659733e-06 3.2664999e-06 -1.2527292e-06 -0.0065669298 0 3106000 -0.0065669315 -0.0065669315 1.4919787e-07 -1.5218631e-06 3.1785594e-06 -1.2091026e-06 -0.0065669315 0 3106100 -0.0065669331 -0.0065669331 1.4888887e-07 -1.4792305e-06 3.0933256e-06 -1.1674285e-06 -0.0065669331 0 3106200 -0.0065669346 -0.0065669346 1.4836175e-07 -1.4380185e-06 3.0107078e-06 -1.127604e-06 -0.0065669346 0 3106300 -0.0065669361 -0.0065669361 1.476377e-07 -1.3981726e-06 2.9306183e-06 -1.0895326e-06 -0.0065669361 0 3106400 -0.0065669375 -0.0065669375 1.4673629e-07 -1.3596409e-06 2.8529728e-06 -1.053123e-06 -0.0065669375 0 3106500 -0.0065669389 -0.0065669389 1.4567555e-07 -1.3223737e-06 2.7776898e-06 -1.0182895e-06 -0.0065669389 0 3106600 -0.0065669402 -0.0065669402 1.4447211e-07 -1.2863232e-06 2.7046908e-06 -9.8495133e-07 -0.0065669402 0 3106700 -0.0065669414 -0.0065669414 1.431413e-07 -1.2514439e-06 2.6339001e-06 -9.5303231e-07 -0.0065669414 0 3106800 -0.0065669426 -0.0065669426 1.4169725e-07 -1.2176922e-06 2.5652446e-06 -9.2246066e-07 -0.0065669426 0 3106900 -0.0065669437 -0.0065669437 1.4015294e-07 -1.1850263e-06 2.4986538e-06 -8.9316868e-07 -0.0065669437 0 3107000 -0.0065669448 -0.0065669448 1.3852033e-07 -1.1534061e-06 2.4340596e-06 -8.6509252e-07 -0.0065669448 0 3107100 -0.0065669459 -0.0065669459 1.3681041e-07 -1.1227934e-06 2.3713966e-06 -8.3817194e-07 -0.0065669459 0 3107200 -0.0065669469 -0.0065669469 1.3503328e-07 -1.0931513e-06 2.3106012e-06 -8.1235006e-07 -0.0065669469 0 3107300 -0.0065669479 -0.0065669479 1.3319822e-07 -1.0644447e-06 2.2516125e-06 -7.8757321e-07 -0.0065669479 0 3107400 -0.0065669488 -0.0065669488 1.3131373e-07 -1.0366397e-06 2.1943715e-06 -7.6379066e-07 -0.0065669488 0 3107500 -0.0065669497 -0.0065669497 1.2938761e-07 -1.0097039e-06 2.1388212e-06 -7.4095452e-07 -0.0065669497 0 3107600 -0.0065669506 -0.0065669506 1.27427e-07 -9.836062e-07 2.0849067e-06 -7.1901951e-07 -0.0065669506 0 3107700 -0.0065669514 -0.0065669514 1.2543843e-07 -9.5831684e-07 2.032575e-06 -6.9794286e-07 -0.0065669514 0 3107800 -0.0065669523 -0.0065669523 1.2342787e-07 -9.3380714e-07 1.9817748e-06 -6.7768406e-07 -0.0065669523 0 3107900 -0.006566953 -0.006566953 1.2140078e-07 -9.1004963e-07 1.9324568e-06 -6.5820484e-07 -0.006566953 0 3108000 -0.0065669538 -0.0065669538 1.193621e-07 -8.8701789e-07 1.8845732e-06 -6.3946897e-07 -0.0065669538 0 3108100 -0.0065669545 -0.0065669545 1.1731637e-07 -8.6468659e-07 1.8380779e-06 -6.2144216e-07 -0.0065669545 0 3108200 -0.0065669552 -0.0065669552 1.152677e-07 -8.4303134e-07 1.7929264e-06 -6.0409193e-07 -0.0065669552 0 3108300 -0.0065669559 -0.0065669559 1.1321981e-07 -8.2202875e-07 1.7490757e-06 -5.8738752e-07 -0.0065669559 0 3108400 -0.0065669566 -0.0065669566 1.1117608e-07 -8.0165634e-07 1.7064844e-06 -5.712998e-07 -0.0065669566 0 3108500 -0.0065669572 -0.0065669572 1.0913958e-07 -7.8189248e-07 1.6651123e-06 -5.558011e-07 -0.0065669572 0 3108600 -0.0065669578 -0.0065669578 1.0711303e-07 -7.6271636e-07 1.6249207e-06 -5.4086528e-07 -0.0065669578 0 3108700 -0.0065669584 -0.0065669584 1.0509894e-07 -7.44108e-07 1.5858723e-06 -5.2646746e-07 -0.0065669584 0 3108800 -0.006566959 -0.006566959 1.0309952e-07 -7.2604818e-07 1.5479308e-06 -5.1258407e-07 -0.006566959 0 3108900 -0.0065669596 -0.0065669596 1.0111675e-07 -7.0851839e-07 1.5110614e-06 -4.9919275e-07 -0.0065669596 0 3109000 -0.0065669601 -0.0065669601 9.9152412e-08 -6.9150081e-07 1.4752303e-06 -4.8627224e-07 -0.0065669601 0 3109100 -0.0065669607 -0.0065669607 9.7208062e-08 -6.7497833e-07 1.4404049e-06 -4.7380237e-07 -0.0065669607 0 3109200 -0.0065669612 -0.0065669612 9.5285101e-08 -6.5893446e-07 1.4065537e-06 -4.6176397e-07 -0.0065669612 0 3109300 -0.0065669617 -0.0065669617 9.3384746e-08 -6.4335329e-07 1.3736464e-06 -4.5013883e-07 -0.0065669617 0 3109400 -0.0065669622 -0.0065669622 9.1508053e-08 -6.2821957e-07 1.3416534e-06 -4.3890963e-07 -0.0065669622 0 3109500 -0.0065669627 -0.0065669627 8.9655954e-08 -6.1351854e-07 1.3105463e-06 -4.2805988e-07 -0.0065669627 0 3109600 -0.0065669631 -0.0065669631 8.7829223e-08 -5.9923605e-07 1.2802976e-06 -4.1757393e-07 -0.0065669631 0 3109700 -0.0065669636 -0.0065669636 8.602855e-08 -5.853584e-07 1.2508809e-06 -4.0743685e-07 -0.0065669636 0 3109800 -0.006566964 -0.006566964 8.4254479e-08 -5.7187244e-07 1.2222703e-06 -3.9763446e-07 -0.006566964 0 3109900 -0.0065669645 -0.0065669645 8.2507487e-08 -5.5876548e-07 1.1944411e-06 -3.8815321e-07 -0.0065669645 0 3110000 -0.0065669649 -0.0065669649 8.0787925e-08 -5.4602528e-07 1.1673693e-06 -3.7898025e-07 -0.0065669649 0 3110100 -0.0065669653 -0.0065669653 7.9096087e-08 -5.3364006e-07 1.1410316e-06 -3.7010329e-07 -0.0065669653 0 3110200 -0.0065669657 -0.0065669657 7.7432184e-08 -5.2159843e-07 1.1154056e-06 -3.6151063e-07 -0.0065669657 0 3110300 -0.0065669661 -0.0065669661 7.5796344e-08 -5.0988945e-07 1.0904696e-06 -3.5319112e-07 -0.0065669661 0 3110400 -0.0065669665 -0.0065669665 7.4188657e-08 -4.9850252e-07 1.0662026e-06 -3.451341e-07 -0.0065669665 0 3110500 -0.0065669668 -0.0065669668 7.2609134e-08 -4.8742744e-07 1.0425843e-06 -3.3732944e-07 -0.0065669668 0 3110600 -0.0065669672 -0.0065669672 7.1057728e-08 -4.7665439e-07 1.019595e-06 -3.2976744e-07 -0.0065669672 0 3110700 -0.0065669675 -0.0065669675 6.9534369e-08 -4.6617387e-07 9.9721581e-07 -3.2243884e-07 -0.0065669675 0 3110800 -0.0065669679 -0.0065669679 6.8038933e-08 -4.559767e-07 9.754283e-07 -3.1533481e-07 -0.0065669679 0 3110900 -0.0065669682 -0.0065669682 6.6571266e-08 -4.4605402e-07 9.542147e-07 -3.0844688e-07 -0.0065669682 0 3111000 -0.0065669686 -0.0065669686 6.5131143e-08 -4.3639735e-07 9.335578e-07 -3.0176702e-07 -0.0065669686 0 3111100 -0.0065669689 -0.0065669689 6.371837e-08 -4.2699838e-07 9.1344097e-07 -2.9528748e-07 -0.0065669689 0 3111200 -0.0065669692 -0.0065669692 6.2332672e-08 -4.1784919e-07 8.9384812e-07 -2.8900091e-07 -0.0065669692 0 3111300 -0.0065669695 -0.0065669695 6.0973774e-08 -4.0894209e-07 8.7476364e-07 -2.8290023e-07 -0.0065669695 0 3111400 -0.0065669698 -0.0065669698 5.964137e-08 -4.0026966e-07 8.5617248e-07 -2.7697871e-07 -0.0065669698 0 3111500 -0.0065669701 -0.0065669701 5.8335149e-08 -3.9182471e-07 8.3806001e-07 -2.7122985e-07 -0.0065669701 0 3111600 -0.0065669704 -0.0065669704 5.7054773e-08 -3.8360034e-07 8.2041216e-07 -2.6564751e-07 -0.0065669704 0 3111700 -0.0065669707 -0.0065669707 5.5799886e-08 -3.7558984e-07 8.0321522e-07 -2.6022572e-07 -0.0065669707 0 3111800 -0.006566971 -0.006566971 5.4570134e-08 -3.6778674e-07 7.8645597e-07 -2.5495883e-07 -0.006566971 0 3111900 -0.0065669713 -0.0065669713 5.3365131e-08 -3.6018481e-07 7.7012159e-07 -2.4984139e-07 -0.0065669713 0 3112000 -0.0065669716 -0.0065669716 5.2184506e-08 -3.5277799e-07 7.5419969e-07 -2.4486818e-07 -0.0065669716 0 3112100 -0.0065669718 -0.0065669718 5.1027866e-08 -3.4556045e-07 7.3867825e-07 -2.400342e-07 -0.0065669718 0 3112200 -0.0065669721 -0.0065669721 4.9894811e-08 -3.3852656e-07 7.2354565e-07 -2.3533466e-07 -0.0065669721 0 3112300 -0.0065669723 -0.0065669723 4.8784936e-08 -3.3167085e-07 7.0879062e-07 -2.3076496e-07 -0.0065669723 0 3112400 -0.0065669726 -0.0065669726 4.7697853e-08 -3.2498804e-07 6.9440229e-07 -2.2632069e-07 -0.0065669726 0 3112500 -0.0065669729 -0.0065669729 4.6633148e-08 -3.1847303e-07 6.8037006e-07 -2.2199759e-07 -0.0065669729 0 3112600 -0.0065669731 -0.0065669731 4.5590416e-08 -3.1212088e-07 6.6668374e-07 -2.1779161e-07 -0.0065669731 0 3112700 -0.0065669733 -0.0065669733 4.4569249e-08 -3.0592683e-07 6.5333341e-07 -2.1369883e-07 -0.0065669733 0 3112800 -0.0065669736 -0.0065669736 4.356924e-08 -2.9988625e-07 6.4030947e-07 -2.097155e-07 -0.0065669736 0 3112900 -0.0065669738 -0.0065669738 4.2589974e-08 -2.939947e-07 6.2760265e-07 -2.0583803e-07 -0.0065669738 0 3113000 -0.0065669741 -0.0065669741 4.1631057e-08 -2.8824781e-07 6.1520391e-07 -2.0206293e-07 -0.0065669741 0 3113100 -0.0065669743 -0.0065669743 4.0692086e-08 -2.8264144e-07 6.0310457e-07 -1.9838686e-07 -0.0065669743 0 3113200 -0.0065669745 -0.0065669745 3.9772652e-08 -2.7717153e-07 5.9129615e-07 -1.9480666e-07 -0.0065669745 0 3113300 -0.0065669747 -0.0065669747 3.8872373e-08 -2.7183415e-07 5.7977047e-07 -1.9131919e-07 -0.0065669747 0 3113400 -0.006566975 -0.006566975 3.7990853e-08 -2.6662552e-07 5.685196e-07 -1.8792152e-07 -0.006566975 0 3113500 -0.0065669752 -0.0065669752 3.7127699e-08 -2.6154197e-07 5.5753584e-07 -1.8461078e-07 -0.0065669752 0 3113600 -0.0065669754 -0.0065669754 3.6282528e-08 -2.5657993e-07 5.4681175e-07 -1.8138424e-07 -0.0065669754 0 3113700 -0.0065669756 -0.0065669756 3.5454967e-08 -2.5173597e-07 5.363401e-07 -1.7823923e-07 -0.0065669756 0 3113800 -0.0065669758 -0.0065669758 3.4644638e-08 -2.4700675e-07 5.2611389e-07 -1.7517323e-07 -0.0065669758 0 3113801 -0.0065669758 -0.0065669758 3.4636618e-08 -2.4696003e-07 5.2601285e-07 -1.7514296e-07 -0.0065669758 0 Loop time of 43.8539 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656685959351 -0.00656697580047 -0.00656697580253 Force two-norm initial, final = 3.2937e-05 1.43599e-06 Force max component initial, final = 3.06372e-05 2.28013e-07 Final line search alpha, max atom move = 1 2.28013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0276 | 1.0276 | 1.0276 | 0.0 | 2.34 Output | 0.044089 | 0.044089 | 0.044089 | 0.0 | 0.10 Modify | 0.051357 | 0.051357 | 0.051357 | 0.0 | 0.12 Other | | 3.287 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3113801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3113801 -0.0065628226 -0.0065628226 0.0054765604 0.001181132 -0.0020556253 0.017304175 -0.0065628226 0 3113900 -0.0065628465 -0.0065628465 3.6393838e-08 -3.2151835e-06 3.9851091e-06 -6.6074403e-07 -0.0065628465 0 3114000 -0.0065628574 -0.0065628574 5.7233849e-08 -3.6501378e-06 1.0013275e-05 -6.1914359e-06 -0.0065628574 0 3114100 -0.0065628677 -0.0065628677 8.8592289e-08 -3.5336728e-06 9.7247624e-06 -5.9253127e-06 -0.0065628677 0 3114200 -0.0065628774 -0.0065628774 1.1682674e-07 -3.4149359e-06 9.436795e-06 -5.6713789e-06 -0.0065628774 0 3114300 -0.0065628867 -0.0065628867 1.4218822e-07 -3.3011577e-06 9.1587744e-06 -5.4310521e-06 -0.0065628867 0 3114400 -0.0065628954 -0.0065628954 1.6490915e-07 -3.1921129e-06 8.8903408e-06 -5.2035004e-06 -0.0065628954 0 3114500 -0.0065629037 -0.0065629037 1.8520416e-07 -3.087568e-06 8.6311276e-06 -4.9879471e-06 -0.0065629037 0 3114600 -0.0065629115 -0.0065629115 2.0327141e-07 -2.9873027e-06 8.3807841e-06 -4.7836672e-06 -0.0065629115 0 3114700 -0.0065629189 -0.0065629189 2.1929392e-07 -2.8911089e-06 8.1389738e-06 -4.5899831e-06 -0.0065629189 0 3114800 -0.006562926 -0.006562926 2.334406e-07 -2.7987906e-06 7.9053744e-06 -4.406262e-06 -0.006562926 0 3114900 -0.0065629327 -0.0065629327 2.4586744e-07 -2.7101626e-06 7.6796772e-06 -4.2319123e-06 -0.0065629327 0 3115000 -0.006562939 -0.006562939 2.567184e-07 -2.6250497e-06 7.4615859e-06 -4.066381e-06 -0.006562939 0 3115100 -0.0065629451 -0.0065629451 2.6612636e-07 -2.5432866e-06 7.2508166e-06 -3.9091509e-06 -0.0065629451 0 3115200 -0.0065629509 -0.0065629509 2.7421393e-07 -2.4647169e-06 7.0470968e-06 -3.7597382e-06 -0.0065629509 0 3115300 -0.0065629563 -0.0065629563 2.8109427e-07 -2.3891927e-06 6.8501655e-06 -3.61769e-06 -0.0065629563 0 3115400 -0.0065629615 -0.0065629615 2.8687172e-07 -2.316574e-06 6.6597717e-06 -3.4825825e-06 -0.0065629615 0 3115500 -0.0065629665 -0.0065629665 2.9164257e-07 -2.2467284e-06 6.4756749e-06 -3.3540188e-06 -0.0065629665 0 3115600 -0.0065629713 -0.0065629713 2.954956e-07 -2.1795302e-06 6.2976443e-06 -3.2316272e-06 -0.0065629713 0 3115700 -0.0065629758 -0.0065629758 2.9851266e-07 -2.1148607e-06 6.1254581e-06 -3.1150594e-06 -0.0065629758 0 3115800 -0.0065629801 -0.0065629801 3.0076919e-07 -2.0526069e-06 5.9589034e-06 -3.0039889e-06 -0.0065629801 0 3115900 -0.0065629842 -0.0065629842 3.0233473e-07 -1.9926622e-06 5.7977759e-06 -2.8981095e-06 -0.0065629842 0 3116000 -0.0065629881 -0.0065629881 3.0327333e-07 -1.9349249e-06 5.6418792e-06 -2.7971342e-06 -0.0065629881 0 3116100 -0.0065629919 -0.0065629919 3.0364399e-07 -1.879299e-06 5.4910246e-06 -2.7007936e-06 -0.0065629919 0 3116200 -0.0065629955 -0.0065629955 3.0350102e-07 -1.825693e-06 5.345031e-06 -2.6088349e-06 -0.0065629955 0 3116300 -0.006562999 -0.006562999 3.0289444e-07 -1.7740201e-06 5.2037242e-06 -2.5210208e-06 -0.006562999 0 3116400 -0.0065630023 -0.0065630023 3.0187024e-07 -1.7241979e-06 5.0669369e-06 -2.4371282e-06 -0.0065630023 0 3116500 -0.0065630054 -0.0065630054 3.0047072e-07 -1.676148e-06 4.9345081e-06 -2.356948e-06 -0.0065630054 0 3116600 -0.0065630085 -0.0065630085 2.9873479e-07 -1.6297958e-06 4.8062833e-06 -2.2802831e-06 -0.0065630085 0 3116700 -0.0065630114 -0.0065630114 2.9669819e-07 -1.5850704e-06 4.6821137e-06 -2.2069487e-06 -0.0065630114 0 3116800 -0.0065630142 -0.0065630142 2.9439375e-07 -1.5419044e-06 4.5618563e-06 -2.1367706e-06 -0.0065630142 0 3116900 -0.0065630169 -0.0065630169 2.9185162e-07 -1.5002335e-06 4.4453735e-06 -2.0695852e-06 -0.0065630169 0 3117000 -0.0065630194 -0.0065630194 2.8909943e-07 -1.4599965e-06 4.3325332e-06 -2.0052384e-06 -0.0065630194 0 3117100 -0.0065630219 -0.0065630219 2.8616256e-07 -1.4211352e-06 4.2232081e-06 -1.9435852e-06 -0.0065630219 0 3117200 -0.0065630243 -0.0065630243 2.8306422e-07 -1.383594e-06 4.1172756e-06 -1.884489e-06 -0.0065630243 0 3117300 -0.0065630266 -0.0065630266 2.7982571e-07 -1.3473199e-06 4.0146181e-06 -1.827821e-06 -0.0065630266 0 3117400 -0.0065630288 -0.0065630288 2.7646648e-07 -1.3122626e-06 3.9151221e-06 -1.7734601e-06 -0.0065630288 0 3117500 -0.006563031 -0.006563031 2.7300433e-07 -1.2783738e-06 3.8186785e-06 -1.7212917e-06 -0.006563031 0 3117600 -0.006563033 -0.006563033 2.6945552e-07 -1.2456075e-06 3.7251823e-06 -1.6712082e-06 -0.006563033 0 3117700 -0.006563035 -0.006563035 2.6583489e-07 -1.21392e-06 3.6345323e-06 -1.6231077e-06 -0.006563035 0 3117800 -0.006563037 -0.006563037 2.6215597e-07 -1.1832692e-06 3.5466312e-06 -1.5768942e-06 -0.006563037 0 3117900 -0.0065630388 -0.0065630388 2.5843105e-07 -1.1536151e-06 3.4613853e-06 -1.532477e-06 -0.0065630388 0 3118000 -0.0065630406 -0.0065630406 2.5467137e-07 -1.1249196e-06 3.3787042e-06 -1.4897705e-06 -0.0065630406 0 3118100 -0.0065630423 -0.0065630423 2.5088708e-07 -1.0971461e-06 3.298501e-06 -1.4486937e-06 -0.0065630423 0 3118200 -0.006563044 -0.006563044 2.4708741e-07 -1.0702595e-06 3.220692e-06 -1.4091703e-06 -0.006563044 0 3118300 -0.0065630456 -0.0065630456 2.4328072e-07 -1.0442266e-06 3.1451964e-06 -1.3711277e-06 -0.0065630456 0 3118400 -0.0065630472 -0.0065630472 2.3947454e-07 -1.0190153e-06 3.0719366e-06 -1.3344977e-06 -0.0065630472 0 3118500 -0.0065630487 -0.0065630487 2.3567573e-07 -9.9459494e-07 3.0008376e-06 -1.2992155e-06 -0.0065630487 0 3118600 -0.0065630502 -0.0065630502 2.3189037e-07 -9.7093636e-07 2.9318272e-06 -1.2652197e-06 -0.0065630502 0 3118700 -0.0065630516 -0.0065630516 2.2812399e-07 -9.4801147e-07 2.8648359e-06 -1.2324525e-06 -0.0065630516 0 3118800 -0.006563053 -0.006563053 2.2438151e-07 -9.2579341e-07 2.7997967e-06 -1.2008587e-06 -0.006563053 0 3118900 -0.0065630544 -0.0065630544 2.2066735e-07 -9.0425643e-07 2.7366448e-06 -1.1703864e-06 -0.0065630544 0 3119000 -0.0065630557 -0.0065630557 2.169854e-07 -8.8337589e-07 2.6753181e-06 -1.140986e-06 -0.0065630557 0 3119100 -0.006563057 -0.006563057 2.1333915e-07 -8.6312815e-07 2.6157564e-06 -1.1126108e-06 -0.006563057 0 3119200 -0.0065630582 -0.0065630582 2.0973166e-07 -8.4349053e-07 2.5579019e-06 -1.0852164e-06 -0.0065630582 0 3119300 -0.0065630594 -0.0065630594 2.061656e-07 -8.2444132e-07 2.5016986e-06 -1.0587605e-06 -0.0065630594 0 3119400 -0.0065630606 -0.0065630606 2.0264333e-07 -8.0595967e-07 2.4470927e-06 -1.033203e-06 -0.0065630606 0 3119500 -0.0065630617 -0.0065630617 1.9916686e-07 -7.8802557e-07 2.3940323e-06 -1.0085061e-06 -0.0065630617 0 3119600 -0.0065630628 -0.0065630628 1.9573795e-07 -7.7061982e-07 2.3424672e-06 -9.8463354e-07 -0.0065630628 0 3119700 -0.0065630639 -0.0065630639 1.9235807e-07 -7.5372399e-07 2.2923492e-06 -9.6155095e-07 -0.0065630639 0 3119800 -0.006563065 -0.006563065 1.8902846e-07 -7.3732039e-07 2.2436315e-06 -9.3922571e-07 -0.006563065 0 3119900 -0.006563066 -0.006563066 1.8575013e-07 -7.2139202e-07 2.1962692e-06 -9.1762674e-07 -0.006563066 0 3120000 -0.006563067 -0.006563067 1.825239e-07 -7.0592256e-07 2.1502188e-06 -8.967245e-07 -0.006563067 0 3120100 -0.006563068 -0.006563068 1.7935042e-07 -6.9089632e-07 2.1054384e-06 -8.7649085e-07 -0.006563068 0 3120200 -0.0065630689 -0.0065630689 1.7623016e-07 -6.7629823e-07 2.0618877e-06 -8.5689902e-07 -0.0065630689 0 3120300 -0.0065630698 -0.0065630698 1.7316343e-07 -6.621138e-07 2.0195275e-06 -8.3792347e-07 -0.0065630698 0 3120400 -0.0065630707 -0.0065630707 1.7015042e-07 -6.4832909e-07 1.9783203e-06 -8.1953992e-07 -0.0065630707 0 3120500 -0.0065630716 -0.0065630716 1.671912e-07 -6.349307e-07 1.9382295e-06 -8.0172517e-07 -0.0065630716 0 3120600 -0.0065630725 -0.0065630725 1.6428573e-07 -6.2190575e-07 1.8992201e-06 -7.8445713e-07 -0.0065630725 0 3120700 -0.0065630733 -0.0065630733 1.6143386e-07 -6.0924184e-07 1.8612581e-06 -7.6771472e-07 -0.0065630733 0 3120800 -0.0065630742 -0.0065630742 1.5863535e-07 -5.9692705e-07 1.8243109e-06 -7.5147786e-07 -0.0065630742 0 3120900 -0.006563075 -0.006563075 1.5588988e-07 -5.8494988e-07 1.7883468e-06 -7.3572732e-07 -0.006563075 0 3121000 -0.0065630758 -0.0065630758 1.5319707e-07 -5.7329929e-07 1.7533353e-06 -7.2044478e-07 -0.0065630758 0 3121100 -0.0065630765 -0.0065630765 1.5055647e-07 -5.6196464e-07 1.7192468e-06 -7.0561275e-07 -0.0065630765 0 3121200 -0.0065630773 -0.0065630773 1.4796757e-07 -5.5093566e-07 1.6860528e-06 -6.9121448e-07 -0.0065630773 0 3121300 -0.006563078 -0.006563078 1.454298e-07 -5.4020252e-07 1.6537259e-06 -6.77234e-07 -0.006563078 0 3121400 -0.0065630787 -0.0065630787 1.4294257e-07 -5.2975569e-07 1.6222394e-06 -6.6365601e-07 -0.0065630787 0 3121500 -0.0065630795 -0.0065630795 1.4050524e-07 -5.1958601e-07 1.5915676e-06 -6.5046592e-07 -0.0065630795 0 3121600 -0.0065630801 -0.0065630801 1.3811712e-07 -5.0968467e-07 1.5616857e-06 -6.3764971e-07 -0.0065630801 0 3121700 -0.0065630808 -0.0065630808 1.3577752e-07 -5.0004313e-07 1.5325697e-06 -6.2519403e-07 -0.0065630808 0 3121800 -0.0065630815 -0.0065630815 1.3348569e-07 -4.9065322e-07 1.5041964e-06 -6.1308605e-07 -0.0065630815 0 3121900 -0.0065630821 -0.0065630821 1.3124091e-07 -4.8150702e-07 1.4765433e-06 -6.013135e-07 -0.0065630821 0 3122000 -0.0065630828 -0.0065630828 1.290424e-07 -4.7259691e-07 1.4495888e-06 -5.8986463e-07 -0.0065630828 0 3122100 -0.0065630834 -0.0065630834 1.2688938e-07 -4.6391554e-07 1.4233119e-06 -5.7872818e-07 -0.0065630834 0 3122200 -0.006563084 -0.006563084 1.2478107e-07 -4.5545579e-07 1.3976924e-06 -5.6789336e-07 -0.006563084 0 3122300 -0.0065630846 -0.0065630846 1.2271665e-07 -4.4721085e-07 1.3727106e-06 -5.5734982e-07 -0.0065630846 0 3122400 -0.0065630852 -0.0065630852 1.2069533e-07 -4.391741e-07 1.3483477e-06 -5.4708764e-07 -0.0065630852 0 3122500 -0.0065630858 -0.0065630858 1.1871629e-07 -4.3133917e-07 1.3245853e-06 -5.3709729e-07 -0.0065630858 0 3122600 -0.0065630864 -0.0065630864 1.1677873e-07 -4.2369991e-07 1.3014057e-06 -5.2736964e-07 -0.0065630864 0 3122700 -0.0065630869 -0.0065630869 1.1488183e-07 -4.1625039e-07 1.2787918e-06 -5.1789593e-07 -0.0065630869 0 3122800 -0.0065630875 -0.0065630875 1.1302479e-07 -4.0898487e-07 1.256727e-06 -5.0866774e-07 -0.0065630875 0 3122900 -0.006563088 -0.006563088 1.112068e-07 -4.018978e-07 1.2351952e-06 -4.9967697e-07 -0.006563088 0 3123000 -0.0065630886 -0.0065630886 1.0942707e-07 -3.9498387e-07 1.2141809e-06 -4.9091586e-07 -0.0065630886 0 3123100 -0.0065630891 -0.0065630891 1.0768478e-07 -3.8823789e-07 1.1936692e-06 -4.8237697e-07 -0.0065630891 0 3123200 -0.0065630896 -0.0065630896 1.0597916e-07 -3.8165487e-07 1.1736455e-06 -4.740531e-07 -0.0065630896 0 3123300 -0.0065630901 -0.0065630901 1.0430944e-07 -3.7523e-07 1.1540957e-06 -4.6593734e-07 -0.0065630901 0 3123400 -0.0065630906 -0.0065630906 1.0267482e-07 -3.6895863e-07 1.1350062e-06 -4.5802309e-07 -0.0065630906 0 3123500 -0.0065630911 -0.0065630911 1.0107456e-07 -3.6283624e-07 1.1163639e-06 -4.5030397e-07 -0.0065630911 0 3123600 -0.0065630916 -0.0065630916 9.9507896e-08 -3.568585e-07 1.098156e-06 -4.4277382e-07 -0.0065630916 0 3123700 -0.006563092 -0.006563092 9.7974093e-08 -3.5102119e-07 1.0803702e-06 -4.3542674e-07 -0.006563092 0 3123800 -0.0065630925 -0.0065630925 9.6472417e-08 -3.4532024e-07 1.0629945e-06 -4.2825705e-07 -0.0065630925 0 3123801 -0.0065630925 -0.0065630925 9.6457557e-08 -3.4526391e-07 1.0628228e-06 -4.2818623e-07 -0.0065630925 0 Loop time of 44.134 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656282255755 -0.00656309249538 -0.00656309249997 Force two-norm initial, final = 4.73946e-05 2.14389e-06 Force max component initial, final = 4.56766e-05 5.23498e-07 Final line search alpha, max atom move = 1 5.23498e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.1 | 40.1 | 40.1 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82342 | 0.82342 | 0.82342 | 0.0 | 1.87 Output | 0.0033195 | 0.0033195 | 0.0033195 | 0.0 | 0.01 Modify | 0.067749 | 0.067749 | 0.067749 | 0.0 | 0.15 Other | | 3.139 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3123801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3123801 -0.0065579961 -0.0065579961 0.0067537879 -3.0546226e-05 -0.0013344228 0.021626333 -0.0065579961 0 3123900 -0.0065580337 -0.0065580337 1.903078e-07 -5.8820524e-06 1.016143e-05 -3.7084546e-06 -0.0065580337 0 3124000 -0.0065580514 -0.0065580514 2.1600535e-07 -2.6690223e-06 1.3791033e-05 -1.0473994e-05 -0.0065580514 0 3124100 -0.006558068 -0.006558068 2.6073807e-07 -2.5652789e-06 1.3368626e-05 -1.0021133e-05 -0.006558068 0 3124200 -0.0065580838 -0.0065580838 3.00566e-07 -2.4675892e-06 1.2959583e-05 -9.5902959e-06 -0.0065580838 0 3124300 -0.0065580987 -0.0065580987 3.3590005e-07 -2.3747052e-06 1.2565518e-05 -9.1831124e-06 -0.0065580987 0 3124400 -0.0065581128 -0.0065581128 3.6712612e-07 -2.2863469e-06 1.2185815e-05 -8.7980894e-06 -0.0065581128 0 3124500 -0.0065581262 -0.0065581262 3.9459901e-07 -2.2022522e-06 1.1819885e-05 -8.4338357e-06 -0.0065581262 0 3124600 -0.0065581389 -0.0065581389 4.1864488e-07 -2.1221762e-06 1.1467167e-05 -8.089056e-06 -0.0065581389 0 3124700 -0.0065581509 -0.0065581509 4.3956354e-07 -2.04589e-06 1.1127124e-05 -7.7625436e-06 -0.0065581509 0 3124800 -0.0065581623 -0.0065581623 4.5763055e-07 -1.9731793e-06 1.0799245e-05 -7.4531742e-06 -0.0065581623 0 3124900 -0.0065581732 -0.0065581732 4.7309917e-07 -1.9038439e-06 1.0483041e-05 -7.1598995e-06 -0.0065581732 0 3125000 -0.0065581835 -0.0065581835 4.862021e-07 -1.8376962e-06 1.0178045e-05 -6.8817423e-06 -0.0065581835 0 3125100 -0.0065581934 -0.0065581934 4.9715313e-07 -1.7745606e-06 9.8838105e-06 -6.6177905e-06 -0.0065581934 0 3125200 -0.0065582028 -0.0065582028 5.0614866e-07 -1.7142725e-06 9.5999118e-06 -6.3671934e-06 -0.0065582028 0 3125300 -0.0065582117 -0.0065582117 5.1336905e-07 -1.6566776e-06 9.3259411e-06 -6.1291564e-06 -0.0065582117 0 3125400 -0.0065582202 -0.0065582202 5.1897992e-07 -1.6016312e-06 9.0615085e-06 -5.9029375e-06 -0.0065582202 0 3125500 -0.0065582283 -0.0065582283 5.231333e-07 -1.5489976e-06 8.8062412e-06 -5.6878437e-06 -0.0065582283 0 3125600 -0.0065582361 -0.0065582361 5.2596872e-07 -1.4986492e-06 8.5597825e-06 -5.4832271e-06 -0.0065582361 0 3125700 -0.0065582435 -0.0065582435 5.2761419e-07 -1.4504665e-06 8.321791e-06 -5.2884819e-06 -0.0065582435 0 3125800 -0.0065582506 -0.0065582506 5.2818714e-07 -1.4043369e-06 8.0919399e-06 -5.1030416e-06 -0.0065582506 0 3125900 -0.0065582574 -0.0065582574 5.2779523e-07 -1.3601547e-06 7.8699164e-06 -4.926376e-06 -0.0065582574 0 3126000 -0.0065582639 -0.0065582639 5.2653714e-07 -1.3178204e-06 7.6554208e-06 -4.757989e-06 -0.0065582639 0 3126100 -0.0065582701 -0.0065582701 5.2450329e-07 -1.2772405e-06 7.4481661e-06 -4.5974157e-06 -0.0065582701 0 3126200 -0.0065582761 -0.0065582761 5.2177647e-07 -1.2383269e-06 7.2478774e-06 -4.4442211e-06 -0.0065582761 0 3126300 -0.0065582818 -0.0065582818 5.184325e-07 -1.2009966e-06 7.0542912e-06 -4.2979971e-06 -0.0065582818 0 3126400 -0.0065582873 -0.0065582873 5.1454072e-07 -1.1651714e-06 6.867155e-06 -4.1583614e-06 -0.0065582873 0 3126500 -0.0065582926 -0.0065582926 5.1016456e-07 -1.1307778e-06 6.6862267e-06 -4.0249552e-06 -0.0065582926 0 3126600 -0.0065582977 -0.0065582977 5.0536197e-07 -1.0977462e-06 6.5112742e-06 -3.8974421e-06 -0.0065582977 0 3126700 -0.0065583026 -0.0065583026 5.0018588e-07 -1.0660111e-06 6.342075e-06 -3.7755063e-06 -0.0065583026 0 3126800 -0.0065583073 -0.0065583073 4.9468464e-07 -1.0355105e-06 6.1784155e-06 -3.6588511e-06 -0.0065583073 0 3126900 -0.0065583119 -0.0065583119 4.8890229e-07 -1.006186e-06 6.0200909e-06 -3.547198e-06 -0.0065583119 0 3127000 -0.0065583163 -0.0065583163 4.8287901e-07 -9.7798246e-07 5.8669048e-06 -3.4402853e-06 -0.0065583163 0 3127100 -0.0065583205 -0.0065583205 4.7665134e-07 -9.5084766e-07 5.7186685e-06 -3.3378668e-06 -0.0065583205 0 3127200 -0.0065583246 -0.0065583246 4.7025256e-07 -9.2473225e-07 5.5752011e-06 -3.2397112e-06 -0.0065583246 0 3127300 -0.0065583285 -0.0065583285 4.637129e-07 -8.9958955e-07 5.4363288e-06 -3.1456006e-06 -0.0065583285 0 3127400 -0.0065583323 -0.0065583323 4.5705978e-07 -8.7537539e-07 5.3018848e-06 -3.0553301e-06 -0.0065583323 0 3127500 -0.006558336 -0.006558336 4.503181e-07 -8.5204791e-07 5.1717089e-06 -2.9687067e-06 -0.006558336 0 3127600 -0.0065583396 -0.0065583396 4.4351034e-07 -8.2956752e-07 5.0456473e-06 -2.8855487e-06 -0.0065583396 0 3127700 -0.006558343 -0.006558343 4.3665688e-07 -8.0789667e-07 4.9235521e-06 -2.8056848e-06 -0.006558343 0 3127800 -0.0065583464 -0.0065583464 4.2977609e-07 -7.8699975e-07 4.8052814e-06 -2.7289534e-06 -0.0065583464 0 3127900 -0.0065583496 -0.0065583496 4.2288452e-07 -7.6684301e-07 4.6906989e-06 -2.6552023e-06 -0.0065583496 0 3128000 -0.0065583527 -0.0065583527 4.1599706e-07 -7.473944e-07 4.5796733e-06 -2.5842877e-06 -0.0065583527 0 3128100 -0.0065583558 -0.0065583558 4.0912705e-07 -7.2862354e-07 4.4720787e-06 -2.516074e-06 -0.0065583558 0 3128200 -0.0065583587 -0.0065583587 4.0228646e-07 -7.1050153e-07 4.3677941e-06 -2.4504332e-06 -0.0065583587 0 3128300 -0.0065583616 -0.0065583616 3.9548594e-07 -6.9300095e-07 4.2667029e-06 -2.3872442e-06 -0.0065583616 0 3128400 -0.0065583644 -0.0065583644 3.8873497e-07 -6.7609576e-07 4.1686933e-06 -2.3263926e-06 -0.0065583644 0 3128500 -0.0065583671 -0.0065583671 3.8204198e-07 -6.5976113e-07 4.0736576e-06 -2.2677705e-06 -0.0065583671 0 3128600 -0.0065583698 -0.0065583698 3.7541439e-07 -6.4397352e-07 3.9814922e-06 -2.2112756e-06 -0.0065583698 0 3128700 -0.0065583723 -0.0065583723 3.6885872e-07 -6.287105e-07 3.8920977e-06 -2.156811e-06 -0.0065583723 0 3128800 -0.0065583748 -0.0065583748 3.6238069e-07 -6.1395072e-07 3.8053781e-06 -2.1042853e-06 -0.0065583748 0 3128900 -0.0065583773 -0.0065583773 3.5598526e-07 -5.9967384e-07 3.7212413e-06 -2.0536117e-06 -0.0065583773 0 3129000 -0.0065583797 -0.0065583797 3.4967668e-07 -5.8586052e-07 3.6395986e-06 -2.004708e-06 -0.0065583797 0 3129100 -0.006558382 -0.006558382 3.4345863e-07 -5.7249229e-07 3.5603647e-06 -1.9574965e-06 -0.006558382 0 3129200 -0.0065583842 -0.0065583842 3.3733417e-07 -5.5955157e-07 3.4834574e-06 -1.9119034e-06 -0.0065583842 0 3129300 -0.0065583864 -0.0065583864 3.3130587e-07 -5.470216e-07 3.4087977e-06 -1.8678585e-06 -0.0065583864 0 3129400 -0.0065583886 -0.0065583886 3.2537584e-07 -5.3488636e-07 3.3363094e-06 -1.8252955e-06 -0.0065583886 0 3129500 -0.0065583907 -0.0065583907 3.1954574e-07 -5.2313058e-07 3.2659192e-06 -1.7841514e-06 -0.0065583907 0 3129600 -0.0065583927 -0.0065583927 3.1381686e-07 -5.1173972e-07 3.1975565e-06 -1.7443662e-06 -0.0065583927 0 3129700 -0.0065583947 -0.0065583947 3.0819015e-07 -5.0069983e-07 3.1311534e-06 -1.7058832e-06 -0.0065583947 0 3129800 -0.0065583967 -0.0065583967 3.0266622e-07 -4.8999763e-07 3.0666444e-06 -1.6686481e-06 -0.0065583967 0 3129900 -0.0065583986 -0.0065583986 2.9724543e-07 -4.7962041e-07 3.0039665e-06 -1.6326098e-06 -0.0065583986 0 3130000 -0.0065584005 -0.0065584005 2.9192785e-07 -4.6955603e-07 2.9430588e-06 -1.5977193e-06 -0.0065584005 0 3130100 -0.0065584023 -0.0065584023 2.8671334e-07 -4.5979288e-07 2.8838629e-06 -1.56393e-06 -0.0065584023 0 3130200 -0.0065584041 -0.0065584041 2.8160156e-07 -4.5031986e-07 2.8263224e-06 -1.5311978e-06 -0.0065584041 0 3130300 -0.0065584059 -0.0065584059 2.7659197e-07 -4.4112633e-07 2.7703828e-06 -1.4994806e-06 -0.0065584059 0 3130400 -0.0065584076 -0.0065584076 2.7168387e-07 -4.3220213e-07 2.7159918e-06 -1.4687381e-06 -0.0065584076 0 3130500 -0.0065584093 -0.0065584093 2.6687642e-07 -4.2353753e-07 2.663099e-06 -1.4389322e-06 -0.0065584093 0 3130600 -0.0065584109 -0.0065584109 2.6216865e-07 -4.1512319e-07 2.6116555e-06 -1.4100264e-06 -0.0065584109 0 3130700 -0.0065584125 -0.0065584125 2.5755948e-07 -4.0695019e-07 2.5616146e-06 -1.381986e-06 -0.0065584125 0 3130800 -0.0065584141 -0.0065584141 2.5304772e-07 -3.9900997e-07 2.5129309e-06 -1.3547778e-06 -0.0065584141 0 3130900 -0.0065584157 -0.0065584157 2.4863212e-07 -3.9129432e-07 2.4655609e-06 -1.3283702e-06 -0.0065584157 0 3131000 -0.0065584172 -0.0065584172 2.4431131e-07 -3.837954e-07 2.4194623e-06 -1.302733e-06 -0.0065584172 0 3131100 -0.0065584187 -0.0065584187 2.400839e-07 -3.7650563e-07 2.3745946e-06 -1.2778373e-06 -0.0065584187 0 3131200 -0.0065584202 -0.0065584202 2.3594841e-07 -3.694178e-07 2.3309187e-06 -1.2536557e-06 -0.0065584202 0 3131300 -0.0065584216 -0.0065584216 2.3190336e-07 -3.6252495e-07 2.2883968e-06 -1.2301618e-06 -0.0065584216 0 3131400 -0.006558423 -0.006558423 2.2794718e-07 -3.5582043e-07 2.2469925e-06 -1.2073305e-06 -0.006558423 0 3131500 -0.0065584244 -0.0065584244 2.240783e-07 -3.4929786e-07 2.2066705e-06 -1.1851377e-06 -0.0065584244 0 3131600 -0.0065584258 -0.0065584258 2.2029514e-07 -3.4295105e-07 2.1673969e-06 -1.1635604e-06 -0.0065584258 0 3131700 -0.0065584271 -0.0065584271 2.1659605e-07 -3.3677413e-07 2.1291389e-06 -1.1425767e-06 -0.0065584271 0 3131800 -0.0065584284 -0.0065584284 2.1297943e-07 -3.3076144e-07 2.0918651e-06 -1.1221654e-06 -0.0065584284 0 3131900 -0.0065584297 -0.0065584297 2.0944362e-07 -3.249075e-07 2.0555447e-06 -1.1023064e-06 -0.0065584297 0 3132000 -0.006558431 -0.006558431 2.05987e-07 -3.1920711e-07 2.0201484e-06 -1.0829803e-06 -0.006558431 0 3132100 -0.0065584323 -0.0065584323 2.0260792e-07 -3.136552e-07 1.9856477e-06 -1.0641688e-06 -0.0065584323 0 3132200 -0.0065584335 -0.0065584335 1.9930476e-07 -3.0824695e-07 1.9520152e-06 -1.0458539e-06 -0.0065584335 0 3132300 -0.0065584347 -0.0065584347 1.9607587e-07 -3.029777e-07 1.9192242e-06 -1.0280189e-06 -0.0065584347 0 3132400 -0.0065584359 -0.0065584359 1.9291964e-07 -2.9784297e-07 1.8872492e-06 -1.0106473e-06 -0.0065584359 0 3132500 -0.0065584371 -0.0065584371 1.8983448e-07 -2.9283844e-07 1.8560654e-06 -9.9372352e-07 -0.0065584371 0 3132600 -0.0065584382 -0.0065584382 1.868188e-07 -2.8795996e-07 1.8256489e-06 -9.7723257e-07 -0.0065584382 0 3132700 -0.0065584394 -0.0065584394 1.8387102e-07 -2.8320354e-07 1.7959766e-06 -9.6116005e-07 -0.0065584394 0 3132800 -0.0065584405 -0.0065584405 1.8098958e-07 -2.7856533e-07 1.7670262e-06 -9.4549217e-07 -0.0065584405 0 3132900 -0.0065584416 -0.0065584416 1.7817299e-07 -2.740416e-07 1.7387762e-06 -9.3021562e-07 -0.0065584416 0 3133000 -0.0065584427 -0.0065584427 1.7541969e-07 -2.6962883e-07 1.7112056e-06 -9.1531769e-07 -0.0065584427 0 3133100 -0.0065584437 -0.0065584437 1.7272821e-07 -2.6532354e-07 1.6842943e-06 -9.0078613e-07 -0.0065584437 0 3133200 -0.0065584448 -0.0065584448 1.7009709e-07 -2.6112243e-07 1.6580229e-06 -8.8660916e-07 -0.0065584448 0 3133300 -0.0065584458 -0.0065584458 1.675249e-07 -2.5702229e-07 1.6323725e-06 -8.7277548e-07 -0.0065584458 0 3133400 -0.0065584468 -0.0065584468 1.6501021e-07 -2.5302007e-07 1.6073249e-06 -8.5927422e-07 -0.0065584468 0 3133500 -0.0065584478 -0.0065584478 1.6255164e-07 -2.4911277e-07 1.5828626e-06 -8.460949e-07 -0.0065584478 0 3133600 -0.0065584488 -0.0065584488 1.6014783e-07 -2.4529754e-07 1.5589685e-06 -8.3322746e-07 -0.0065584488 0 3133700 -0.0065584498 -0.0065584498 1.5779743e-07 -2.4157159e-07 1.5356261e-06 -8.2066223e-07 -0.0065584498 0 3133800 -0.0065584508 -0.0065584508 1.5549915e-07 -2.3793229e-07 1.5128196e-06 -8.0838987e-07 -0.0065584508 0 3133801 -0.0065584508 -0.0065584508 1.5547643e-07 -2.3789632e-07 1.5125942e-06 -8.082686e-07 -0.0065584508 0 Loop time of 44.0771 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655799609614 -0.00655845078504 -0.00655845079461 Force two-norm initial, final = 5.88993e-05 3.09426e-06 Force max component initial, final = 5.71048e-05 7.96967e-07 Final line search alpha, max atom move = 1 7.96967e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.48 Output | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.05 Modify | 0.051651 | 0.051651 | 0.051651 | 0.0 | 0.12 Other | | 3.29 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3133801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3133801 -0.0065528838 -0.0065528838 0.0074508081 -0.0010568251 -0.00073229555 0.024141545 -0.0065528838 0 3133900 -0.0065529313 -0.0065529313 5.7301857e-07 -5.789094e-06 1.4452916e-05 -6.9447663e-06 -0.0065529313 0 3134000 -0.0065529537 -0.0065529537 5.9004253e-07 -3.3869532e-08 1.6053274e-05 -1.4249277e-05 -0.0065529537 0 3134100 -0.006552975 -0.006552975 6.339856e-07 -4.7826578e-09 1.55438e-05 -1.3637061e-05 -0.006552975 0 3134200 -0.0065529951 -0.0065529951 6.7214187e-07 1.4864231e-08 1.5057249e-05 -1.3055687e-05 -0.0065529951 0 3134300 -0.0065530141 -0.0065530141 7.0502607e-07 3.2449456e-08 1.4589215e-05 -1.2506586e-05 -0.0065530141 0 3134400 -0.0065530322 -0.0065530322 7.3312422e-07 4.8166615e-08 1.4138888e-05 -1.1987682e-05 -0.0065530322 0 3134500 -0.0065530493 -0.0065530493 7.5688123e-07 6.2178818e-08 1.3705508e-05 -1.1497043e-05 -0.0065530493 0 3134600 -0.0065530655 -0.0065530655 7.7670425e-07 7.4635526e-08 1.3288352e-05 -1.1032875e-05 -0.0065530655 0 3134700 -0.006553081 -0.006553081 7.9296595e-07 8.5673738e-08 1.2886733e-05 -1.0593509e-05 -0.006553081 0 3134800 -0.0065530957 -0.0065530957 8.0600724e-07 9.5418978e-08 1.2499995e-05 -1.0177392e-05 -0.0065530957 0 3134900 -0.0065531097 -0.0065531097 8.1614001e-07 1.039863e-07 1.2127515e-05 -9.7830809e-06 -0.0065531097 0 3135000 -0.006553123 -0.006553123 8.2364948e-07 1.1148114e-07 1.1768697e-05 -9.4092299e-06 -0.006553123 0 3135100 -0.0065531357 -0.0065531357 8.2879645e-07 1.1800009e-07 1.1422976e-05 -9.0545865e-06 -0.0065531357 0 3135200 -0.0065531478 -0.0065531478 8.3181931e-07 1.236317e-07 1.108981e-05 -8.7179837e-06 -0.0065531478 0 3135300 -0.0065531594 -0.0065531594 8.3293589e-07 1.2845706e-07 1.0768684e-05 -8.3983335e-06 -0.0065531594 0 3135400 -0.0065531704 -0.0065531704 8.3234518e-07 1.3255046e-07 1.0459106e-05 -8.0946211e-06 -0.0065531704 0 3135500 -0.006553181 -0.006553181 8.3022888e-07 1.3597993e-07 1.0160607e-05 -7.8058999e-06 -0.006553181 0 3135600 -0.0065531911 -0.0065531911 8.2675285e-07 1.388078e-07 9.8727372e-06 -7.5312865e-06 -0.0065531911 0 3135700 -0.0065532008 -0.0065532008 8.2206837e-07 1.4109111e-07 9.5950697e-06 -7.2699557e-06 -0.0065532008 0 3135800 -0.0065532101 -0.0065532101 8.1631346e-07 1.428821e-07 9.3271951e-06 -7.0211368e-06 -0.0065532101 0 3135900 -0.006553219 -0.006553219 8.0961385e-07 1.4422857e-07 9.0687225e-06 -6.7841095e-06 -0.006553219 0 3136000 -0.0065532276 -0.0065532276 8.0208411e-07 1.4517425e-07 8.8192785e-06 -6.5582005e-06 -0.0065532276 0 3136100 -0.0065532358 -0.0065532358 7.9382849e-07 1.4575912e-07 8.578506e-06 -6.3427796e-06 -0.0065532358 0 3136200 -0.0065532437 -0.0065532437 7.8494188e-07 1.460198e-07 8.3460635e-06 -6.1372576e-06 -0.0065532437 0 3136300 -0.0065532513 -0.0065532513 7.7551047e-07 1.4598969e-07 8.1216243e-06 -5.9410826e-06 -0.0065532513 0 3136400 -0.0065532586 -0.0065532586 7.6561259e-07 1.4569937e-07 7.9048761e-06 -5.7537377e-06 -0.0065532586 0 3136500 -0.0065532657 -0.0065532657 7.553193e-07 1.4517673e-07 7.6955199e-06 -5.5747387e-06 -0.0065532657 0 3136600 -0.0065532725 -0.0065532725 7.4469502e-07 1.4444727e-07 7.4932694e-06 -5.4036317e-06 -0.0065532725 0 3136700 -0.006553279 -0.006553279 7.3379807e-07 1.4353423e-07 7.2978509e-06 -5.2399909e-06 -0.006553279 0 3136800 -0.0065532854 -0.0065532854 7.2268125e-07 1.4245883e-07 7.1090019e-06 -5.083417e-06 -0.0065532854 0 3136900 -0.0065532915 -0.0065532915 7.113922e-07 1.4124039e-07 6.9264712e-06 -4.933535e-06 -0.0065532915 0 3137000 -0.0065532975 -0.0065532975 6.9997395e-07 1.3989654e-07 6.7500184e-06 -4.7899931e-06 -0.0065532975 0 3137100 -0.0065533032 -0.0065533032 6.8846519e-07 1.3844329e-07 6.5794127e-06 -4.6524604e-06 -0.0065533032 0 3137200 -0.0065533087 -0.0065533087 6.7690078e-07 1.3689526e-07 6.4144334e-06 -4.5206263e-06 -0.0065533087 0 3137300 -0.0065533141 -0.0065533141 6.6531196e-07 1.3526569e-07 6.2548687e-06 -4.3941985e-06 -0.0065533141 0 3137400 -0.0065533193 -0.0065533193 6.5372673e-07 1.3356664e-07 6.1005156e-06 -4.272902e-06 -0.0065533193 0 3137500 -0.0065533244 -0.0065533244 6.4217008e-07 1.3180904e-07 5.9511795e-06 -4.1564784e-06 -0.0065533244 0 3137600 -0.0065533293 -0.0065533293 6.306643e-07 1.3000279e-07 5.806674e-06 -4.0446839e-06 -0.0065533293 0 3137700 -0.0065533341 -0.0065533341 6.192292e-07 1.2815686e-07 5.66682e-06 -3.9372892e-06 -0.0065533341 0 3137800 -0.0065533387 -0.0065533387 6.0788229e-07 1.2627937e-07 5.5314457e-06 -3.8340782e-06 -0.0065533387 0 3137900 -0.0065533432 -0.0065533432 5.9663906e-07 1.2437765e-07 5.4003866e-06 -3.7348471e-06 -0.0065533432 0 3138000 -0.0065533476 -0.0065533476 5.8551307e-07 1.2245831e-07 5.2734846e-06 -3.6394038e-06 -0.0065533476 0 3138100 -0.0065533519 -0.0065533519 5.7451619e-07 1.205273e-07 5.1505881e-06 -3.5475668e-06 -0.0065533519 0 3138200 -0.0065533561 -0.0065533561 5.6365873e-07 1.1858996e-07 5.0315513e-06 -3.459165e-06 -0.0065533561 0 3138300 -0.0065533601 -0.0065533601 5.5294957e-07 1.1665111e-07 4.9162345e-06 -3.3740369e-06 -0.0065533601 0 3138400 -0.0065533641 -0.0065533641 5.4239632e-07 1.1471503e-07 4.8045036e-06 -3.2920296e-06 -0.0065533641 0 3138500 -0.0065533679 -0.0065533679 5.3200539e-07 1.1278557e-07 4.6962296e-06 -3.212999e-06 -0.0065533679 0 3138600 -0.0065533717 -0.0065533717 5.2178216e-07 1.1086612e-07 4.5912887e-06 -3.1368084e-06 -0.0065533717 0 3138700 -0.0065533754 -0.0065533754 5.1173103e-07 1.0895973e-07 4.4895621e-06 -3.0633288e-06 -0.0065533754 0 3138800 -0.006553379 -0.006553379 5.0185555e-07 1.0706908e-07 4.3909355e-06 -2.992438e-06 -0.006553379 0 3138900 -0.0065533825 -0.0065533825 4.9215847e-07 1.0519653e-07 4.2952992e-06 -2.9240203e-06 -0.0065533825 0 3139000 -0.0065533859 -0.0065533859 4.8264184e-07 1.0334415e-07 4.2025476e-06 -2.8579663e-06 -0.0065533859 0 3139100 -0.0065533892 -0.0065533892 4.7330707e-07 1.0151375e-07 4.1125794e-06 -2.7941719e-06 -0.0065533892 0 3139200 -0.0065533925 -0.0065533925 4.6415501e-07 9.9706887e-08 4.0252971e-06 -2.732539e-06 -0.0065533925 0 3139300 -0.0065533957 -0.0065533957 4.5518597e-07 9.7924919e-08 3.940607e-06 -2.672974e-06 -0.0065533957 0 3139400 -0.0065533989 -0.0065533989 4.4639983e-07 9.616899e-08 3.858419e-06 -2.6153885e-06 -0.0065533989 0 3139500 -0.0065534019 -0.0065534019 4.3779604e-07 9.4440067e-08 3.7786465e-06 -2.5596985e-06 -0.0065534019 0 3139600 -0.0065534049 -0.0065534049 4.2937369e-07 9.2738954e-08 3.7012061e-06 -2.505824e-06 -0.0065534049 0 3139700 -0.0065534079 -0.0065534079 4.2113155e-07 9.1066293e-08 3.6260177e-06 -2.4536894e-06 -0.0065534079 0 3139800 -0.0065534108 -0.0065534108 4.130681e-07 8.9422625e-08 3.5530042e-06 -2.4032225e-06 -0.0065534108 0 3139900 -0.0065534136 -0.0065534136 4.0518158e-07 8.7808345e-08 3.4820914e-06 -2.354355e-06 -0.0065534136 0 3140000 -0.0065534164 -0.0065534164 3.9746998e-07 8.6223734e-08 3.4132078e-06 -2.3070216e-06 -0.0065534164 0 3140100 -0.0065534191 -0.0065534191 3.8993112e-07 8.4668991e-08 3.3462848e-06 -2.2611605e-06 -0.0065534191 0 3140200 -0.0065534218 -0.0065534218 3.8256266e-07 8.3144228e-08 3.2812563e-06 -2.2167125e-06 -0.0065534218 0 3140300 -0.0065534245 -0.0065534245 3.7536208e-07 8.164944e-08 3.2180585e-06 -2.1736217e-06 -0.0065534245 0 3140400 -0.006553427 -0.006553427 3.6832677e-07 8.018462e-08 3.1566302e-06 -2.1318345e-06 -0.006553427 0 3140500 -0.0065534296 -0.0065534296 3.6145401e-07 7.8749633e-08 3.0969124e-06 -2.0913e-06 -0.0065534296 0 3140600 -0.0065534321 -0.0065534321 3.5474099e-07 7.7344316e-08 3.0388482e-06 -2.0519695e-06 -0.0065534321 0 3140700 -0.0065534345 -0.0065534345 3.4818484e-07 7.5968467e-08 2.9823829e-06 -2.0137969e-06 -0.0065534345 0 3140800 -0.006553437 -0.006553437 3.4178261e-07 7.4621805e-08 2.9274638e-06 -1.9767377e-06 -0.006553437 0 3140900 -0.0065534393 -0.0065534393 3.3553134e-07 7.3304059e-08 2.87404e-06 -1.94075e-06 -0.0065534393 0 3141000 -0.0065534417 -0.0065534417 3.2942802e-07 7.2014878e-08 2.8220627e-06 -1.9057935e-06 -0.0065534417 0 3141100 -0.006553444 -0.006553444 3.234696e-07 7.0753898e-08 2.7714846e-06 -1.8718297e-06 -0.006553444 0 3141200 -0.0065534462 -0.0065534462 3.1765307e-07 6.9520743e-08 2.7222604e-06 -1.838822e-06 -0.0065534462 0 3141300 -0.0065534484 -0.0065534484 3.1197539e-07 6.8314985e-08 2.6743463e-06 -1.8067351e-06 -0.0065534484 0 3141400 -0.0065534506 -0.0065534506 3.064335e-07 6.7136206e-08 2.6277e-06 -1.7755357e-06 -0.0065534506 0 3141500 -0.0065534528 -0.0065534528 3.010244e-07 6.5983977e-08 2.5822809e-06 -1.7451917e-06 -0.0065534528 0 3141600 -0.0065534549 -0.0065534549 2.9574507e-07 6.4857823e-08 2.5380497e-06 -1.7156723e-06 -0.0065534549 0 3141700 -0.006553457 -0.006553457 2.9059252e-07 6.3757272e-08 2.4949685e-06 -1.6869482e-06 -0.006553457 0 3141800 -0.006553459 -0.006553459 2.8556382e-07 6.2681861e-08 2.453001e-06 -1.6589914e-06 -0.006553459 0 3141900 -0.0065534611 -0.0065534611 2.8065602e-07 6.1631099e-08 2.4121118e-06 -1.6317749e-06 -0.0065534611 0 3142000 -0.0065534631 -0.0065534631 2.7586625e-07 6.0604502e-08 2.3722672e-06 -1.6052729e-06 -0.0065534631 0 3142100 -0.006553465 -0.006553465 2.7119166e-07 5.9601585e-08 2.3334342e-06 -1.5794609e-06 -0.006553465 0 3142200 -0.006553467 -0.006553467 2.6662941e-07 5.8621834e-08 2.2955814e-06 -1.554315e-06 -0.006553467 0 3142300 -0.0065534689 -0.0065534689 2.621768e-07 5.7664811e-08 2.2586783e-06 -1.5298128e-06 -0.0065534689 0 3142400 -0.0065534708 -0.0065534708 2.5783105e-07 5.6729967e-08 2.2226955e-06 -1.5059323e-06 -0.0065534708 0 3142500 -0.0065534726 -0.0065534726 2.5358951e-07 5.5816841e-08 2.1876045e-06 -1.4826528e-06 -0.0065534726 0 3142600 -0.0065534745 -0.0065534745 2.4944956e-07 5.4924946e-08 2.153378e-06 -1.4599543e-06 -0.0065534745 0 3142700 -0.0065534763 -0.0065534763 2.4540862e-07 5.4053794e-08 2.1199895e-06 -1.4378174e-06 -0.0065534763 0 3142800 -0.0065534781 -0.0065534781 2.4146417e-07 5.3202925e-08 2.0874135e-06 -1.4162239e-06 -0.0065534781 0 3142900 -0.0065534798 -0.0065534798 2.3761374e-07 5.2371845e-08 2.0556253e-06 -1.3951559e-06 -0.0065534798 0 3143000 -0.0065534816 -0.0065534816 2.3385491e-07 5.1560102e-08 2.0246012e-06 -1.3745966e-06 -0.0065534816 0 3143100 -0.0065534833 -0.0065534833 2.301853e-07 5.0767237e-08 1.9943181e-06 -1.3545294e-06 -0.0065534833 0 3143200 -0.006553485 -0.006553485 2.2660261e-07 4.9992793e-08 1.9647538e-06 -1.3349388e-06 -0.006553485 0 3143300 -0.0065534867 -0.0065534867 2.2310456e-07 4.9236324e-08 1.9358869e-06 -1.3158095e-06 -0.0065534867 0 3143400 -0.0065534883 -0.0065534883 2.1968895e-07 4.8497395e-08 1.9076967e-06 -1.2971272e-06 -0.0065534883 0 3143500 -0.00655349 -0.00655349 2.1635361e-07 4.7775573e-08 1.8801631e-06 -1.2788778e-06 -0.00655349 0 3143600 -0.0065534916 -0.0065534916 2.1309643e-07 4.7070435e-08 1.8532667e-06 -1.2610479e-06 -0.0065534916 0 3143700 -0.0065534932 -0.0065534932 2.0991536e-07 4.6381566e-08 1.826989e-06 -1.2436245e-06 -0.0065534932 0 3143800 -0.0065534947 -0.0065534947 2.0680839e-07 4.5708567e-08 1.8013118e-06 -1.2265952e-06 -0.0065534947 0 3143801 -0.0065534948 -0.0065534948 2.0677768e-07 4.5701913e-08 1.801058e-06 -1.2264269e-06 -0.0065534948 0 Loop time of 44.0665 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655288379589 -0.00655349474624 -0.00655349476189 Force two-norm initial, final = 6.57932e-05 3.955e-06 Force max component initial, final = 6.37734e-05 1.00386e-06 Final line search alpha, max atom move = 1 1.00386e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.803 | 39.803 | 39.803 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9341 | 0.9341 | 0.9341 | 0.0 | 2.12 Output | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.05 Modify | 0.071851 | 0.071851 | 0.071851 | 0.0 | 0.16 Other | | 3.234 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3143801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3143801 -0.0065480151 -0.0065480151 0.0074156775 -0.0019476404 -0.00058566177 0.024780335 -0.0065480151 0 3143900 -0.006548066 -0.006548066 1.1053424e-06 -3.7097954e-06 1.6268391e-05 -9.2425678e-06 -0.006548066 0 3144000 -0.0065480901 -0.0065480901 1.1016768e-06 3.2463118e-06 1.6606299e-05 -1.6547581e-05 -0.0065480901 0 3144100 -0.0065481131 -0.0065481131 1.1302944e-06 3.1702611e-06 1.6071386e-05 -1.5850764e-05 -0.0065481131 0 3144200 -0.0065481348 -0.0065481348 1.1534741e-06 3.0859126e-06 1.5563934e-05 -1.5189424e-05 -0.0065481348 0 3144300 -0.0065481554 -0.0065481554 1.1717375e-06 3.0037182e-06 1.5076169e-05 -1.4564674e-05 -0.0065481554 0 3144400 -0.0065481749 -0.0065481749 1.185578e-06 2.923683e-06 1.4607201e-05 -1.397415e-05 -0.0065481749 0 3144500 -0.0065481935 -0.0065481935 1.1954456e-06 2.8457836e-06 1.4156207e-05 -1.3415654e-05 -0.0065481935 0 3144600 -0.0065482112 -0.0065482112 1.2017505e-06 2.7699926e-06 1.3722405e-05 -1.2887146e-05 -0.0065482112 0 3144700 -0.006548228 -0.006548228 1.2048664e-06 2.6962793e-06 1.3305051e-05 -1.2386731e-05 -0.006548228 0 3144800 -0.006548244 -0.006548244 1.2051335e-06 2.6246103e-06 1.2903437e-05 -1.1912646e-05 -0.006548244 0 3144900 -0.0065482593 -0.0065482593 1.2028618e-06 2.5549498e-06 1.2516889e-05 -1.1463253e-05 -0.0065482593 0 3145000 -0.0065482739 -0.0065482739 1.1983333e-06 2.4872602e-06 1.2144766e-05 -1.1037026e-05 -0.0065482739 0 3145100 -0.0065482879 -0.0065482879 1.1918046e-06 2.4215022e-06 1.1786458e-05 -1.0632546e-05 -0.0065482879 0 3145200 -0.0065483012 -0.0065483012 1.183509e-06 2.3576353e-06 1.1441383e-05 -1.0248492e-05 -0.0065483012 0 3145300 -0.006548314 -0.006548314 1.1736586e-06 2.295618e-06 1.1108988e-05 -9.88363e-06 -0.006548314 0 3145400 -0.0065483262 -0.0065483262 1.1624459e-06 2.2354082e-06 1.0788743e-05 -9.5368133e-06 -0.0065483262 0 3145500 -0.0065483379 -0.0065483379 1.1500457e-06 2.1769632e-06 1.0480145e-05 -9.2069708e-06 -0.0065483379 0 3145600 -0.0065483492 -0.0065483492 1.1366166e-06 2.1202399e-06 1.0182713e-05 -8.8931033e-06 -0.0065483492 0 3145700 -0.00654836 -0.00654836 1.1223023e-06 2.0651952e-06 9.89599e-06 -8.5942782e-06 -0.00654836 0 3145800 -0.0065483704 -0.0065483704 1.1072329e-06 2.0117861e-06 9.6195371e-06 -8.3096246e-06 -0.0065483704 0 3145900 -0.0065483804 -0.0065483804 1.0915261e-06 1.9599695e-06 9.3529373e-06 -8.0383286e-06 -0.0065483804 0 3146000 -0.00654839 -0.00654839 1.0752883e-06 1.9097028e-06 9.0957915e-06 -7.7796295e-06 -0.00654839 0 3146100 -0.0065483993 -0.0065483993 1.0586155e-06 1.8609437e-06 8.847719e-06 -7.5328161e-06 -0.0065483993 0 3146200 -0.0065484082 -0.0065484082 1.0415944e-06 1.8136503e-06 8.6083559e-06 -7.2972228e-06 -0.0065484082 0 3146300 -0.0065484168 -0.0065484168 1.024303e-06 1.7677814e-06 8.3773543e-06 -7.0722266e-06 -0.0065484168 0 3146400 -0.0065484251 -0.0065484251 1.0068114e-06 1.7232963e-06 8.154382e-06 -6.8572441e-06 -0.0065484251 0 3146500 -0.0065484332 -0.0065484332 9.8918245e-07 1.6801549e-06 7.9391211e-06 -6.6517287e-06 -0.0065484332 0 3146600 -0.006548441 -0.006548441 9.714726e-07 1.638318e-06 7.7312677e-06 -6.455168e-06 -0.006548441 0 3146700 -0.0065484485 -0.0065484485 9.5373226e-07 1.597747e-06 7.5305313e-06 -6.2670815e-06 -0.0065484485 0 3146800 -0.0065484558 -0.0065484558 9.3600641e-07 1.5584041e-06 7.3366337e-06 -6.0870186e-06 -0.0065484558 0 3146900 -0.0065484629 -0.0065484629 9.1833508e-07 1.5202524e-06 7.1493089e-06 -5.914556e-06 -0.0065484629 0 3147000 -0.0065484698 -0.0065484698 9.0075375e-07 1.4832556e-06 6.9683022e-06 -5.7492966e-06 -0.0065484698 0 3147100 -0.0065484764 -0.0065484764 8.8329386e-07 1.4473786e-06 6.7933699e-06 -5.5908668e-06 -0.0065484764 0 3147200 -0.0065484829 -0.0065484829 8.6598307e-07 1.4125867e-06 6.6242784e-06 -5.438916e-06 -0.0065484829 0 3147300 -0.0065484892 -0.0065484892 8.4884564e-07 1.3788466e-06 6.4608045e-06 -5.2931141e-06 -0.0065484892 0 3147400 -0.0065484953 -0.0065484953 8.3190279e-07 1.3461253e-06 6.3027338e-06 -5.1531507e-06 -0.0065484953 0 3147500 -0.0065485013 -0.0065485013 8.1517291e-07 1.314391e-06 6.1498614e-06 -5.0187337e-06 -0.0065485013 0 3147600 -0.0065485071 -0.0065485071 7.9867183e-07 1.2836128e-06 6.0019906e-06 -4.8895879e-06 -0.0065485071 0 3147700 -0.0065485127 -0.0065485127 7.8241316e-07 1.2537604e-06 5.8589333e-06 -4.7654542e-06 -0.0065485127 0 3147800 -0.0065485182 -0.0065485182 7.6640833e-07 1.2248045e-06 5.7205087e-06 -4.6460882e-06 -0.0065485182 0 3147900 -0.0065485236 -0.0065485236 7.5066697e-07 1.1967166e-06 5.5865439e-06 -4.5312596e-06 -0.0065485236 0 3148000 -0.0065485288 -0.0065485288 7.3519695e-07 1.1694691e-06 5.4568729e-06 -4.4207512e-06 -0.0065485288 0 3148100 -0.0065485339 -0.0065485339 7.2000466e-07 1.143035e-06 5.3313366e-06 -4.3143577e-06 -0.0065485339 0 3148200 -0.0065485389 -0.0065485389 7.0509506e-07 1.1173884e-06 5.2097824e-06 -4.2118856e-06 -0.0065485389 0 3148300 -0.0065485438 -0.0065485438 6.9047191e-07 1.0925039e-06 5.0920637e-06 -4.1131519e-06 -0.0065485438 0 3148400 -0.0065485486 -0.0065485486 6.761378e-07 1.0683571e-06 4.9780401e-06 -4.0179837e-06 -0.0065485486 0 3148500 -0.0065485533 -0.0065485533 6.6209437e-07 1.0449241e-06 4.8675767e-06 -3.9262177e-06 -0.0065485533 0 3148600 -0.0065485578 -0.0065485578 6.4834236e-07 1.0221819e-06 4.7605443e-06 -3.8376991e-06 -0.0065485578 0 3148700 -0.0065485623 -0.0065485623 6.3488169e-07 1.0001083e-06 4.6568184e-06 -3.7522817e-06 -0.0065485623 0 3148800 -0.0065485667 -0.0065485667 6.2171155e-07 9.7868166e-07 4.55628e-06 -3.669827e-06 -0.0065485667 0 3148900 -0.006548571 -0.006548571 6.0883056e-07 9.57881e-07 4.4588144e-06 -3.5902037e-06 -0.006548571 0 3149000 -0.0065485752 -0.0065485752 5.9623674e-07 9.3768613e-07 4.3643118e-06 -3.5132877e-06 -0.0065485752 0 3149100 -0.0065485793 -0.0065485793 5.8392762e-07 9.180774e-07 4.2726664e-06 -3.438961e-06 -0.0065485793 0 3149200 -0.0065485834 -0.0065485834 5.7190031e-07 8.9903589e-07 4.1837769e-06 -3.3671118e-06 -0.0065485834 0 3149300 -0.0065485873 -0.0065485873 5.6015152e-07 8.8054323e-07 4.0975457e-06 -3.2976343e-06 -0.0065485873 0 3149400 -0.0065485912 -0.0065485912 5.4867766e-07 8.6258165e-07 4.0138791e-06 -3.2304278e-06 -0.0065485912 0 3149500 -0.0065485951 -0.0065485951 5.3747485e-07 8.4513399e-07 3.9326873e-06 -3.1653967e-06 -0.0065485951 0 3149600 -0.0065485988 -0.0065485988 5.2653896e-07 8.2818365e-07 3.8538835e-06 -3.1024503e-06 -0.0065485988 0 3149700 -0.0065486025 -0.0065486025 5.1586566e-07 8.1171458e-07 3.7773848e-06 -3.0415023e-06 -0.0065486025 0 3149800 -0.0065486061 -0.0065486061 5.0545044e-07 7.9571121e-07 3.703111e-06 -2.9824709e-06 -0.0065486061 0 3149900 -0.0065486097 -0.0065486097 4.9528867e-07 7.8015858e-07 3.6309853e-06 -2.9252778e-06 -0.0065486097 0 3150000 -0.0065486132 -0.0065486132 4.8537558e-07 7.6504214e-07 3.5609338e-06 -2.8698491e-06 -0.0065486132 0 3150100 -0.0065486167 -0.0065486167 4.7570633e-07 7.5034787e-07 3.4928853e-06 -2.8161141e-06 -0.0065486167 0 3150200 -0.0065486201 -0.0065486201 4.66276e-07 7.3606223e-07 3.4267714e-06 -2.7640056e-06 -0.0065486201 0 3150300 -0.0065486234 -0.0065486234 4.5707964e-07 7.2217208e-07 3.3625263e-06 -2.7134595e-06 -0.0065486234 0 3150400 -0.0065486267 -0.0065486267 4.4811224e-07 7.0866477e-07 3.3000867e-06 -2.6644148e-06 -0.0065486267 0 3150500 -0.00654863 -0.00654863 4.3936881e-07 6.9552808e-07 3.2393917e-06 -2.6168133e-06 -0.00654863 0 3150600 -0.0065486331 -0.0065486331 4.3084434e-07 6.8275015e-07 3.1803825e-06 -2.5705997e-06 -0.0065486331 0 3150700 -0.0065486363 -0.0065486363 4.2253384e-07 6.7031958e-07 3.1230028e-06 -2.5257209e-06 -0.0065486363 0 3150800 -0.0065486394 -0.0065486394 4.1443235e-07 6.5822531e-07 3.0671982e-06 -2.4821264e-06 -0.0065486394 0 3150900 -0.0065486424 -0.0065486424 4.0653491e-07 6.4645666e-07 3.0129163e-06 -2.4397682e-06 -0.0065486424 0 3151000 -0.0065486455 -0.0065486455 3.9883667e-07 6.3500335e-07 2.9601067e-06 -2.3986001e-06 -0.0065486455 0 3151100 -0.0065486484 -0.0065486484 3.9133277e-07 6.2385538e-07 2.9087211e-06 -2.3585782e-06 -0.0065486484 0 3151200 -0.0065486513 -0.0065486513 3.8401842e-07 6.1300315e-07 2.8587125e-06 -2.3196604e-06 -0.0065486513 0 3151300 -0.0065486542 -0.0065486542 3.7688892e-07 6.0243734e-07 2.8100361e-06 -2.2818066e-06 -0.0065486542 0 3151400 -0.0065486571 -0.0065486571 3.6993962e-07 5.9214898e-07 2.7626483e-06 -2.2449785e-06 -0.0065486571 0 3151500 -0.0065486599 -0.0065486599 3.6316593e-07 5.8212938e-07 2.7165075e-06 -2.2091391e-06 -0.0065486599 0 3151600 -0.0065486627 -0.0065486627 3.5656336e-07 5.7237015e-07 2.6715734e-06 -2.1742535e-06 -0.0065486627 0 3151700 -0.0065486654 -0.0065486654 3.5012748e-07 5.6286317e-07 2.6278072e-06 -2.1402879e-06 -0.0065486654 0 3151800 -0.0065486681 -0.0065486681 3.4385396e-07 5.5360063e-07 2.5851714e-06 -2.1072101e-06 -0.0065486681 0 3151900 -0.0065486708 -0.0065486708 3.3773854e-07 5.4457495e-07 2.54363e-06 -2.0749893e-06 -0.0065486708 0 3152000 -0.0065486734 -0.0065486734 3.3177705e-07 5.3577881e-07 2.5031483e-06 -2.0435959e-06 -0.0065486734 0 3152100 -0.006548676 -0.006548676 3.2596541e-07 5.2720514e-07 2.4636926e-06 -2.0130016e-06 -0.006548676 0 3152200 -0.0065486785 -0.0065486785 3.2029962e-07 5.1884713e-07 2.4252308e-06 -1.9831791e-06 -0.0065486785 0 3152300 -0.0065486811 -0.0065486811 3.1477577e-07 5.1069815e-07 2.3877316e-06 -1.9541025e-06 -0.0065486811 0 3152400 -0.0065486836 -0.0065486836 3.0939005e-07 5.0275185e-07 2.351165e-06 -1.9257467e-06 -0.0065486836 0 3152500 -0.0065486861 -0.0065486861 3.0413872e-07 4.9500205e-07 2.3155019e-06 -1.8980878e-06 -0.0065486861 0 3152600 -0.0065486885 -0.0065486885 2.9901814e-07 4.874428e-07 2.2807145e-06 -1.8711028e-06 -0.0065486885 0 3152700 -0.0065486909 -0.0065486909 2.9402475e-07 4.8006831e-07 2.2467756e-06 -1.8447696e-06 -0.0065486909 0 3152800 -0.0065486933 -0.0065486933 2.8915509e-07 4.7287306e-07 2.2136592e-06 -1.819067e-06 -0.0065486933 0 3152900 -0.0065486957 -0.0065486957 2.8440576e-07 4.6585163e-07 2.1813402e-06 -1.7939745e-06 -0.0065486957 0 3153000 -0.006548698 -0.006548698 2.7977347e-07 4.5899884e-07 2.1497943e-06 -1.7694727e-06 -0.006548698 0 3153100 -0.0065487003 -0.0065487003 2.7525502e-07 4.5230964e-07 2.118998e-06 -1.7455426e-06 -0.0065487003 0 3153200 -0.0065487026 -0.0065487026 2.7084726e-07 4.457792e-07 2.0889288e-06 -1.7221663e-06 -0.0065487026 0 3153300 -0.0065487048 -0.0065487048 2.6654715e-07 4.3940279e-07 2.0595649e-06 -1.6993262e-06 -0.0065487048 0 3153400 -0.0065487071 -0.0065487071 2.6235172e-07 4.3317587e-07 2.030885e-06 -1.6770057e-06 -0.0065487071 0 3153500 -0.0065487093 -0.0065487093 2.5825808e-07 4.2709405e-07 2.0028689e-06 -1.6551888e-06 -0.0065487093 0 3153600 -0.0065487115 -0.0065487115 2.5426342e-07 4.2115308e-07 1.9754969e-06 -1.6338597e-06 -0.0065487115 0 3153700 -0.0065487136 -0.0065487136 2.5036498e-07 4.1534884e-07 1.9487499e-06 -1.6130038e-06 -0.0065487136 0 3153800 -0.0065487158 -0.0065487158 2.4656014e-07 4.0967736e-07 1.9226097e-06 -1.5926066e-06 -0.0065487158 0 3153801 -0.0065487158 -0.0065487158 2.4652255e-07 4.096213e-07 1.9223513e-06 -1.5924049e-06 -0.0065487158 0 Loop time of 46.3522 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654801513686 -0.00654871577142 -0.00654871579269 Force two-norm initial, final = 6.77331e-05 4.6115e-06 Force max component initial, final = 6.54923e-05 1.13464e-06 Final line search alpha, max atom move = 1 1.13464e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2261 | 1.2261 | 1.2261 | 0.0 | 2.65 Output | 0.023929 | 0.023929 | 0.023929 | 0.0 | 0.05 Modify | 0.068018 | 0.068018 | 0.068018 | 0.0 | 0.15 Other | | 3.243 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3153801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3153801 -0.0065435377 -0.0065435377 0.0071145129 -0.0026522088 -2.3042624e-05 0.02401879 -0.0065435377 0 3153900 -0.0065435862 -0.0065435862 1.6345426e-06 -1.9839307e-06 1.7207228e-05 -1.031967e-05 -0.0065435862 0 3154000 -0.0065436095 -0.0065436095 1.6058559e-06 6.1844211e-06 1.5848908e-05 -1.7215761e-05 -0.0065436095 0 3154100 -0.0065436317 -0.0065436317 1.6122558e-06 6.0138433e-06 1.5335857e-05 -1.6512933e-05 -0.0065436317 0 3154200 -0.0065436527 -0.0065436527 1.6143913e-06 5.8353414e-06 1.4853396e-05 -1.5845564e-05 -0.0065436527 0 3154300 -0.0065436727 -0.0065436727 1.6127123e-06 5.6629816e-06 1.4389729e-05 -1.5214573e-05 -0.0065436727 0 3154400 -0.0065436917 -0.0065436917 1.6076476e-06 5.4965807e-06 1.3943993e-05 -1.4617631e-05 -0.0065436917 0 3154500 -0.0065437098 -0.0065437098 1.5995865e-06 5.3359275e-06 1.3515402e-05 -1.405257e-05 -0.0065437098 0 3154600 -0.0065437271 -0.0065437271 1.5888823e-06 5.1808174e-06 1.3103206e-05 -1.3517376e-05 -0.0065437271 0 3154700 -0.0065437435 -0.0065437435 1.5758556e-06 5.0310529e-06 1.2706694e-05 -1.301018e-05 -0.0065437435 0 3154800 -0.0065437593 -0.0065437593 1.5607967e-06 4.8864428e-06 1.2325189e-05 -1.2529241e-05 -0.0065437593 0 3154900 -0.0065437743 -0.0065437743 1.5439689e-06 4.7468024e-06 1.1958046e-05 -1.2072942e-05 -0.0065437743 0 3155000 -0.0065437888 -0.0065437888 1.5256103e-06 4.6119533e-06 1.1604653e-05 -1.1639776e-05 -0.0065437888 0 3155075 -0.006543799 -0.006543799 1.511167e-06 4.5151481e-06 1.135165e-05 -1.1333297e-05 -0.006543799 0 Loop time of 5.9361 on 1 procs for 1274 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654353767262 -0.00654379902899 -0.00654379902899 Force two-norm initial, final = 6.58962e-05 1.16881e-05 Force max component initial, final = 6.35109e-05 3.73332e-06 Final line search alpha, max atom move = 0.5 1.86666e-06 Iterations, force evaluations = 1274 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3846 | 5.3846 | 5.3846 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11758 | 0.11758 | 0.11758 | 0.0 | 1.98 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.02 Other | | 0.4321 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3155075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3155075 -0.0065385236 -0.0065385236 0.0072546014 -0.0027094897 0.00016899898 0.024304295 -0.0065385236 0 3155100 -0.0065385628 -0.0065385628 0.0002058772 -0.0013351393 -0.00061959139 0.0025723623 -0.0065385628 0 3155200 -0.0065386206 -0.0065386206 1.1515505e-06 1.309475e-05 2.667406e-05 -3.6314159e-05 -0.0065386206 0 3155300 -0.0065386747 -0.0065386747 1.2663249e-06 1.4106368e-05 2.5200271e-05 -3.5507664e-05 -0.0065386747 0 3155400 -0.0065387257 -0.0065387257 1.3696612e-06 1.3638137e-05 2.4317678e-05 -3.3846831e-05 -0.0065387257 0 3155500 -0.0065387738 -0.0065387738 1.4579781e-06 1.3185784e-05 2.3475849e-05 -3.2287698e-05 -0.0065387738 0 3155600 -0.0065388193 -0.0065388193 1.5327888e-06 1.2751451e-05 2.2670294e-05 -3.0823379e-05 -0.0065388193 0 3155700 -0.0065388622 -0.0065388622 1.595467e-06 1.2334352e-05 2.1899192e-05 -2.9447144e-05 -0.0065388622 0 3155800 -0.0065389029 -0.0065389029 1.6472573e-06 1.1933731e-05 2.1160832e-05 -2.8152791e-05 -0.0065389029 0 3155900 -0.0065389415 -0.0065389415 1.6892872e-06 1.1548868e-05 2.0453601e-05 -2.6934608e-05 -0.0065389415 0 3156000 -0.0065389781 -0.0065389781 1.7225779e-06 1.1179077e-05 1.9775981e-05 -2.5787324e-05 -0.0065389781 0 3156100 -0.0065390129 -0.0065390129 1.7480542e-06 1.0823706e-05 1.9126536e-05 -2.4706079e-05 -0.0065390129 0 3156200 -0.0065390459 -0.0065390459 1.7665537e-06 1.0482132e-05 1.8503912e-05 -2.3686384e-05 -0.0065390459 0 3156300 -0.0065390773 -0.0065390773 1.7788346e-06 1.0153762e-05 1.7906831e-05 -2.2724089e-05 -0.0065390773 0 3156400 -0.0065391072 -0.0065391072 1.7855834e-06 9.8380306e-06 1.7334082e-05 -2.1815362e-05 -0.0065391072 0 3156500 -0.0065391358 -0.0065391358 1.7874212e-06 9.5343984e-06 1.6784521e-05 -2.0956656e-05 -0.0065391358 0 3156600 -0.006539163 -0.006539163 1.7849097e-06 9.2423512e-06 1.6257067e-05 -2.0144689e-05 -0.006539163 0 3156700 -0.0065391891 -0.0065391891 1.7785572e-06 8.9613982e-06 1.5750693e-05 -1.937642e-05 -0.0065391891 0 3156800 -0.006539214 -0.006539214 1.768823e-06 8.6910712e-06 1.526443e-05 -1.8649032e-05 -0.006539214 0 3156900 -0.0065392378 -0.0065392378 1.7561219e-06 8.4309234e-06 1.4797356e-05 -1.7959914e-05 -0.0065392378 0 3157000 -0.0065392606 -0.0065392606 1.7408288e-06 8.180528e-06 1.43486e-05 -1.7306642e-05 -0.0065392606 0 3157100 -0.0065392825 -0.0065392825 1.7232817e-06 7.9394777e-06 1.3917334e-05 -1.6686967e-05 -0.0065392825 0 3157200 -0.0065393035 -0.0065393035 1.7037856e-06 7.7073836e-06 1.3502773e-05 -1.60988e-05 -0.0065393035 0 3157300 -0.0065393237 -0.0065393237 1.6826155e-06 7.4838741e-06 1.3104172e-05 -1.55402e-05 -0.0065393237 0 3157400 -0.0065393432 -0.0065393432 1.6600188e-06 7.2685944e-06 1.2720823e-05 -1.5009361e-05 -0.0065393432 0 3157500 -0.0065393619 -0.0065393619 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3.0771238e-06 -3.5186607e-06 -0.0065399388 0 3164000 -0.0065399438 -0.0065399438 4.3209809e-07 1.7348485e-06 3.0303518e-06 -3.468906e-06 -0.0065399438 0 3164100 -0.0065399487 -0.0065399487 4.2430397e-07 1.708541e-06 2.9847492e-06 -3.4203783e-06 -0.0065399487 0 3164200 -0.0065399535 -0.0065399535 4.1671005e-07 1.6828878e-06 2.9402788e-06 -3.3730364e-06 -0.0065399535 0 3164300 -0.0065399583 -0.0065399583 4.0931065e-07 1.6578682e-06 2.8969045e-06 -3.3268408e-06 -0.0065399583 0 3164400 -0.0065399631 -0.0065399631 4.0210025e-07 1.6334622e-06 2.854592e-06 -3.2817534e-06 -0.0065399631 0 3164500 -0.0065399678 -0.0065399678 3.9507347e-07 1.6096507e-06 2.8133078e-06 -3.2377381e-06 -0.0065399678 0 3164600 -0.0065399724 -0.0065399724 3.8822509e-07 1.5864152e-06 2.7730199e-06 -3.1947598e-06 -0.0065399724 0 3164700 -0.006539977 -0.006539977 3.8155001e-07 1.5637378e-06 2.7336973e-06 -3.1527851e-06 -0.006539977 0 3164800 -0.0065399815 -0.0065399815 3.750433e-07 1.5416013e-06 2.6953102e-06 -3.1117816e-06 -0.0065399815 0 3164900 -0.006539986 -0.006539986 3.6870015e-07 1.5199892e-06 2.6578298e-06 -3.0717185e-06 -0.006539986 0 3165000 -0.0065399905 -0.0065399905 3.6251589e-07 1.4988854e-06 2.6212283e-06 -3.032566e-06 -0.0065399905 0 3165075 -0.0065399938 -0.0065399938 3.5797922e-07 1.4833819e-06 2.5943378e-06 -3.003782e-06 -0.0065399938 0 Loop time of 46.9879 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653852360484 -0.0065399937445 -0.0065399937884 Force two-norm initial, final = 6.92891e-05 6.62525e-06 Force max component initial, final = 6.4294e-05 1.62086e-06 Final line search alpha, max atom move = 1 1.62086e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.17 | 42.17 | 42.17 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.254 | 1.254 | 1.254 | 0.0 | 2.67 Output | 0.023816 | 0.023816 | 0.023816 | 0.0 | 0.05 Modify | 0.031479 | 0.031479 | 0.031479 | 0.0 | 0.07 Other | | 3.509 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3165075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3165075 -0.0065357958 -0.0065357958 0.0059378069 -0.0025106975 0.00031740554 0.020006713 -0.0065357958 0 3165100 -0.0065358179 -0.0065358179 0.00017034277 -0.0011495366 -0.00047506998 0.0021356349 -0.0065358179 0 3165200 -0.0065358397 -0.0065358397 2.1758881e-06 8.7643844e-06 1.4323469e-05 -1.6560189e-05 -0.0065358397 0 3165300 -0.0065358602 -0.0065358602 2.1430191e-06 9.7949233e-06 1.3340049e-05 -1.6705915e-05 -0.0065358602 0 3165400 -0.0065358798 -0.0065358798 2.1123539e-06 9.5008268e-06 1.292914e-05 -1.6092905e-05 -0.0065358798 0 3165500 -0.0065358986 -0.0065358986 2.0800858e-06 9.215258e-06 1.2536486e-05 -1.5511486e-05 -0.0065358986 0 3165600 -0.0065359167 -0.0065359167 2.0464842e-06 8.940469e-06 1.2158991e-05 -1.4960007e-05 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3170300 -0.0065363699 -0.0065363699 7.0403006e-07 2.8253283e-06 3.8324266e-06 -4.5456647e-06 -0.0065363699 0 3170400 -0.0065363758 -0.0065363758 6.8830738e-07 2.7719074e-06 3.7601913e-06 -4.4671765e-06 -0.0065363758 0 3170500 -0.0065363815 -0.0065363815 6.730187e-07 2.7200497e-06 3.6900737e-06 -4.3910673e-06 -0.0065363815 0 3170600 -0.0065363872 -0.0065363872 6.5815249e-07 2.6697001e-06 3.621999e-06 -4.3172417e-06 -0.0065363872 0 3170700 -0.0065363928 -0.0065363928 6.4369745e-07 2.620806e-06 3.5558951e-06 -4.2456088e-06 -0.0065363928 0 3170800 -0.0065363984 -0.0065363984 6.2964239e-07 2.5733165e-06 3.491693e-06 -4.1760823e-06 -0.0065363984 0 3170900 -0.0065364038 -0.0065364038 6.159764e-07 2.5271827e-06 3.4293262e-06 -4.1085797e-06 -0.0065364038 0 3170915 -0.0065364046 -0.0065364046 6.1409359e-07 2.5208295e-06 3.4207376e-06 -4.0992864e-06 -0.0065364046 0 Loop time of 27.4117 on 1 procs for 5840 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653579583723 -0.00653640460606 -0.00653640460606 Force two-norm initial, final = 5.54666e-05 7.37405e-06 Force max component initial, final = 5.29524e-05 1.71662e-06 Final line search alpha, max atom move = 0.5 8.58311e-07 Iterations, force evaluations = 5840 5841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.404 | 24.404 | 24.404 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88193 | 0.88193 | 0.88193 | 0.0 | 3.22 Output | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.01 Modify | 0.063855 | 0.063855 | 0.063855 | 0.0 | 0.23 Other | | 2.059 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3170915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3170915 -0.0065328807 -0.0065328807 0.0050455016 -0.0022425273 0.00026794645 0.017111086 -0.0065328807 0 3171000 -0.0065329103 -0.0065329103 2.4382904e-06 -4.956467e-06 1.3934343e-05 -1.6630047e-06 -0.0065329103 0 3171100 -0.0065329298 -0.0065329298 2.3022162e-06 1.0845537e-05 1.2442923e-05 -1.6381811e-05 -0.0065329298 0 3171200 -0.0065329486 -0.0065329486 2.2620197e-06 1.0544865e-05 1.204686e-05 -1.5805665e-05 -0.0065329486 0 3171300 -0.0065329666 -0.0065329666 2.2209431e-06 1.0230241e-05 1.1685763e-05 -1.5253175e-05 -0.0065329666 0 3171400 -0.0065329839 -0.0065329839 2.1791699e-06 9.9275189e-06 1.1338573e-05 -1.4728582e-05 -0.0065329839 0 3171500 -0.0065330006 -0.0065330006 2.1368946e-06 9.6362491e-06 1.1004623e-05 -1.4230188e-05 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3.4451233e-07 1.8079148e-06 2.0639543e-06 -2.8383321e-06 -0.0065336247 0 3179900 -0.006533629 -0.006533629 3.386128e-07 1.7854754e-06 2.0383909e-06 -2.8080279e-06 -0.006533629 0 3180000 -0.0065336332 -0.0065336332 3.3286297e-07 1.7635403e-06 2.0134019e-06 -2.7783533e-06 -0.0065336332 0 3180100 -0.0065336374 -0.0065336374 3.2725843e-07 1.7420946e-06 1.9889701e-06 -2.7492894e-06 -0.0065336374 0 3180200 -0.0065336416 -0.0065336416 3.217949e-07 1.7211238e-06 1.9650791e-06 -2.7208182e-06 -0.0065336416 0 3180300 -0.0065336457 -0.0065336457 3.1646822e-07 1.7006139e-06 1.9417129e-06 -2.6929221e-06 -0.0065336457 0 3180400 -0.0065336498 -0.0065336498 3.1127437e-07 1.6805514e-06 1.9188562e-06 -2.6655845e-06 -0.0065336498 0 3180500 -0.0065336539 -0.0065336539 3.0620947e-07 1.6609234e-06 1.8964942e-06 -2.6387892e-06 -0.0065336539 0 3180600 -0.006533658 -0.006533658 3.0126973e-07 1.6417171e-06 1.8746124e-06 -2.6125204e-06 -0.006533658 0 3180700 -0.006533662 -0.006533662 2.9645149e-07 1.6229205e-06 1.8531971e-06 -2.5867632e-06 -0.006533662 0 3180800 -0.006533666 -0.006533666 2.9175122e-07 1.6045218e-06 1.8322348e-06 -2.561503e-06 -0.006533666 0 3180900 -0.00653367 -0.00653367 2.871655e-07 1.5865097e-06 1.8117127e-06 -2.5367259e-06 -0.00653367 0 3180915 -0.0065336705 -0.0065336705 2.8648731e-07 1.5838405e-06 1.8086715e-06 -2.5330501e-06 -0.0065336705 0 Loop time of 46.3219 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653288068925 -0.00653367050534 -0.00653367054478 Force two-norm initial, final = 4.7959e-05 6.27996e-06 Force max component initial, final = 4.53072e-05 1.37153e-06 Final line search alpha, max atom move = 1 1.37153e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.249 | 41.249 | 41.249 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2876 | 1.2876 | 1.2876 | 0.0 | 2.78 Output | 0.064574 | 0.064574 | 0.064574 | 0.0 | 0.14 Modify | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.25 Other | | 3.606 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3180915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3180915 -0.0065307317 -0.0065307317 0.0042892497 -0.0014788229 0.00027867767 0.014067894 -0.0065307317 0 3181000 -0.0065307502 -0.0065307502 2.1950597e-06 -3.3081984e-06 8.719653e-06 1.1737243e-06 -0.0065307502 0 3181100 -0.006530762 -0.006530762 2.0708515e-06 8.479039e-06 8.6140058e-06 -1.088049e-05 -0.006530762 0 3181200 -0.0065307734 -0.0065307734 2.0239044e-06 8.2568452e-06 8.3565516e-06 -1.0541684e-05 -0.0065307734 0 3181300 -0.0065307844 -0.0065307844 1.9774876e-06 8.0248537e-06 8.121807e-06 -1.0214198e-05 -0.0065307844 0 3181400 -0.0065307951 -0.0065307951 1.931643e-06 7.8012481e-06 7.895635e-06 -9.9019541e-06 -0.0065307951 0 3181500 -0.0065308054 -0.0065308054 1.8864272e-06 7.585729e-06 7.6776442e-06 -9.6040917e-06 -0.0065308054 0 3181600 -0.0065308154 -0.0065308154 1.8418885e-06 7.3779676e-06 7.4675015e-06 -9.3198036e-06 -0.0065308154 0 3181700 -0.0065308251 -0.0065308251 1.7980681e-06 7.1776499e-06 7.2648889e-06 -9.0483345e-06 -0.0065308251 0 3181800 -0.0065308346 -0.0065308346 1.7550001e-06 6.9844753e-06 7.0695023e-06 -8.7889774e-06 -0.0065308346 0 3181900 -0.0065308438 -0.0065308438 1.7127128e-06 6.798157e-06 6.8810512e-06 -8.5410699e-06 -0.0065308438 0 3182000 -0.0065308528 -0.0065308528 1.671229e-06 6.6184203e-06 6.6992579e-06 -8.3039911e-06 -0.0065308528 0 3182100 -0.0065308615 -0.0065308615 1.6305669e-06 6.445003e-06 6.5238566e-06 -8.077159e-06 -0.0065308615 0 3182200 -0.00653087 -0.00653087 1.5907399e-06 6.2776539e-06 6.3545934e-06 -7.8600274e-06 -0.00653087 0 3182300 -0.0065308783 -0.0065308783 1.551758e-06 6.1161329e-06 6.1912251e-06 -7.652084e-06 -0.0065308783 0 3182400 -0.0065308864 -0.0065308864 1.5136274e-06 5.9602102e-06 6.0335194e-06 -7.4528474e-06 -0.0065308864 0 3182500 -0.0065308944 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1.1787223e-06 4.6648497e-06 4.7233358e-06 -5.8520187e-06 -0.0065309588 0 3183500 -0.0065309654 -0.0065309654 1.1497012e-06 4.5578677e-06 4.6151274e-06 -5.7238914e-06 -0.0065309654 0 3183600 -0.0065309718 -0.0065309718 1.1214459e-06 4.4543807e-06 4.5104535e-06 -5.6004965e-06 -0.0065309718 0 3183700 -0.0065309781 -0.0065309781 1.093942e-06 4.3542573e-06 4.4091812e-06 -5.4816125e-06 -0.0065309781 0 3183800 -0.0065309843 -0.0065309843 1.0671749e-06 4.2573716e-06 4.3111831e-06 -5.36703e-06 -0.0065309843 0 3183900 -0.0065309904 -0.0065309904 1.0411295e-06 4.1636027e-06 4.2163368e-06 -5.256551e-06 -0.0065309904 0 3184000 -0.0065309965 -0.0065309965 1.0157905e-06 4.0728345e-06 4.1245252e-06 -5.1499883e-06 -0.0065309965 0 3184100 -0.0065310024 -0.0065310024 9.9114245e-07 3.9849559e-06 4.0356358e-06 -5.0471644e-06 -0.0065310024 0 3184200 -0.0065310082 -0.0065310082 9.6716971e-07 3.8998602e-06 3.9495605e-06 -4.9479116e-06 -0.0065310082 0 3184300 -0.006531014 -0.006531014 9.4385661e-07 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1.7740879e-06 1.7988409e-06 -2.516784e-06 -0.0065312237 0 3189000 -0.0065312275 -0.0065312275 3.4575317e-07 1.7517575e-06 1.7762388e-06 -2.4907368e-06 -0.0065312275 0 3189100 -0.0065312312 -0.0065312312 3.3962072e-07 1.7299472e-06 1.7541628e-06 -2.4652479e-06 -0.0065312312 0 3189200 -0.0065312349 -0.0065312349 3.3364606e-07 1.7086413e-06 1.7325969e-06 -2.4403e-06 -0.0065312349 0 3189300 -0.0065312385 -0.0065312385 3.2782449e-07 1.6878244e-06 1.7115257e-06 -2.4158766e-06 -0.0065312385 0 3189400 -0.0065312422 -0.0065312422 3.2215149e-07 1.6674819e-06 1.6909343e-06 -2.3919618e-06 -0.0065312422 0 3189500 -0.0065312458 -0.0065312458 3.1662264e-07 1.6475997e-06 1.6708084e-06 -2.3685402e-06 -0.0065312458 0 3189600 -0.0065312494 -0.0065312494 3.1123368e-07 1.6281639e-06 1.6511342e-06 -2.345597e-06 -0.0065312494 0 3189700 -0.0065312529 -0.0065312529 3.0598051e-07 1.6091614e-06 1.6318982e-06 -2.3231181e-06 -0.0065312529 0 3189800 -0.0065312565 -0.0065312565 3.0085911e-07 1.5905794e-06 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-0.0065312874 0 3190800 -0.0065312907 -0.0065312907 2.5609886e-07 1.4253658e-06 1.4458266e-06 -2.1028959e-06 -0.0065312907 0 3190900 -0.006531294 -0.006531294 2.5219659e-07 1.4106793e-06 1.4309567e-06 -2.0850462e-06 -0.006531294 0 3190915 -0.0065312945 -0.0065312945 2.516193e-07 1.4085021e-06 1.4287523e-06 -2.0823966e-06 -0.0065312945 0 Loop time of 44.1409 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653073167418 -0.00653129450053 -0.00653129453354 Force two-norm initial, final = 3.9121e-05 5.74518e-06 Force max component initial, final = 3.72634e-05 1.15742e-06 Final line search alpha, max atom move = 1 1.15742e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.869 | 39.869 | 39.869 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0776 | 1.0776 | 1.0776 | 0.0 | 2.44 Output | 0.044156 | 0.044156 | 0.044156 | 0.0 | 0.10 Modify | 0.051533 | 0.051533 | 0.051533 | 0.0 | 0.12 Other | | 3.099 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3190915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3190915 -0.0065291996 -0.0065291996 0.0030963697 -0.0011049796 0.00034299064 0.010051098 -0.0065291996 0 3191000 -0.0065292105 -0.0065292105 1.8597624e-06 -2.2955282e-06 6.8750557e-06 9.9975972e-07 -0.0065292105 0 3191100 -0.0065292182 -0.0065292182 1.7629988e-06 6.667921e-06 6.2297418e-06 -7.6086664e-06 -0.0065292182 0 3191200 -0.0065292257 -0.0065292257 1.7199317e-06 6.503041e-06 6.0512586e-06 -7.3945043e-06 -0.0065292257 0 3191300 -0.0065292329 -0.0065292329 1.6777485e-06 6.3296718e-06 5.8900435e-06 -7.1864698e-06 -0.0065292329 0 3191400 -0.00652924 -0.00652924 1.6364454e-06 6.162329e-06 5.7344839e-06 -6.9874767e-06 -0.00652924 0 3191500 -0.0065292469 -0.0065292469 1.5960302e-06 6.0008116e-06 5.5843259e-06 -6.7970468e-06 -0.0065292469 0 3191600 -0.0065292536 -0.0065292536 1.5565075e-06 5.8448924e-06 5.4393596e-06 -6.6147295e-06 -0.0065292536 0 3191700 -0.0065292602 -0.0065292602 1.5178789e-06 5.6943541e-06 5.2993842e-06 -6.4401016e-06 -0.0065292602 0 3191800 -0.0065292666 -0.0065292666 1.4801434e-06 5.5489881e-06 5.1642072e-06 -6.2727651e-06 -0.0065292666 0 3191900 -0.0065292729 -0.0065292729 1.4432978e-06 5.408595e-06 5.0336442e-06 -6.1123459e-06 -0.0065292729 0 3192000 -0.006529279 -0.006529279 1.4073367e-06 5.2729834e-06 4.9075186e-06 -5.958492e-06 -0.006529279 0 3192100 -0.006529285 -0.006529285 1.372253e-06 5.1419701e-06 4.7856607e-06 -5.810872e-06 -0.006529285 0 3192200 -0.0065292909 -0.0065292909 1.3380379e-06 5.0153794e-06 4.6679083e-06 -5.6691739e-06 -0.0065292909 0 3192300 -0.0065292967 -0.0065292967 1.3046816e-06 4.8930429e-06 4.5541055e-06 -5.5331037e-06 -0.0065292967 0 3192400 -0.0065293023 -0.0065293023 1.2721726e-06 4.7747993e-06 4.444103e-06 -5.4023845e-06 -0.0065293023 0 3192500 -0.0065293079 -0.0065293079 1.2404988e-06 4.6604936e-06 4.3377575e-06 -5.2767549e-06 -0.0065293079 0 3192600 -0.0065293133 -0.0065293133 1.2096469e-06 4.5499776e-06 4.2349318e-06 -5.1559685e-06 -0.0065293133 0 3192700 -0.0065293187 -0.0065293187 1.1796032e-06 4.4431087e-06 4.1354938e-06 -5.0397928e-06 -0.0065293187 0 3192800 -0.006529324 -0.006529324 1.1503532e-06 4.3397505e-06 4.0393172e-06 -4.9280082e-06 -0.006529324 0 3192900 -0.0065293292 -0.0065293292 1.1218818e-06 4.2397719e-06 3.9462806e-06 -4.8204072e-06 -0.0065293292 0 3193000 -0.0065293343 -0.0065293343 1.0941736e-06 4.1430472e-06 3.8562675e-06 -4.7167938e-06 -0.0065293343 0 3193100 -0.0065293393 -0.0065293393 1.0672131e-06 4.0494558e-06 3.7691661e-06 -4.6169827e-06 -0.0065293393 0 3193200 -0.0065293443 -0.0065293443 1.0409841e-06 3.9588818e-06 3.6848691e-06 -4.5207986e-06 -0.0065293443 0 3193300 -0.0065293492 -0.0065293492 1.0154705e-06 3.871214e-06 3.6032734e-06 -4.4280758e-06 -0.0065293492 0 3193400 -0.006529354 -0.006529354 9.9065629e-07 3.7863459e-06 3.5242801e-06 -4.3386572e-06 -0.006529354 0 3193500 -0.0065293587 -0.0065293587 9.6652502e-07 3.704175e-06 3.4477943e-06 -4.2523942e-06 -0.0065293587 0 3193600 -0.0065293634 -0.0065293634 9.4306048e-07 3.6246027e-06 3.3737246e-06 -4.1691459e-06 -0.0065293634 0 3193700 -0.006529368 -0.006529368 9.2024645e-07 3.5475348e-06 3.3019834e-06 -4.0887789e-06 -0.006529368 0 3193800 -0.0065293726 -0.0065293726 8.9806679e-07 3.4728804e-06 3.2324865e-06 -4.0111665e-06 -0.0065293726 0 3193900 -0.0065293771 -0.0065293771 8.7650551e-07 3.4005524e-06 3.165153e-06 -3.9361889e-06 -0.0065293771 0 3194000 -0.0065293816 -0.0065293816 8.5554675e-07 3.3304669e-06 3.0999053e-06 -3.863732e-06 -0.0065293816 0 3194100 -0.006529386 -0.006529386 8.3517483e-07 3.2625437e-06 3.0366685e-06 -3.7936876e-06 -0.006529386 0 3194200 -0.0065293904 -0.0065293904 8.1537429e-07 3.1967052e-06 2.9753709e-06 -3.7259532e-06 -0.0065293904 0 3194300 -0.0065293947 -0.0065293947 7.9612988e-07 3.1328772e-06 2.9159436e-06 -3.6604312e-06 -0.0065293947 0 3194400 -0.0065293989 -0.0065293989 7.7742658e-07 3.0709883e-06 2.8583201e-06 -3.5970288e-06 -0.0065293989 0 3194500 -0.0065294031 -0.0065294031 7.5924964e-07 3.0109699e-06 2.8024368e-06 -3.5356578e-06 -0.0065294031 0 3194600 -0.0065294073 -0.0065294073 7.4158457e-07 2.9527558e-06 2.7482323e-06 -3.4762345e-06 -0.0065294073 0 3194700 -0.0065294115 -0.0065294115 7.2441713e-07 2.8962827e-06 2.6956477e-06 -3.418679e-06 -0.0065294115 0 3194800 -0.0065294155 -0.0065294155 7.0773344e-07 2.8414895e-06 2.6446262e-06 -3.3629154e-06 -0.0065294155 0 3194900 -0.0065294196 -0.0065294196 6.9151981e-07 2.7883175e-06 2.5951134e-06 -3.3088714e-06 -0.0065294196 0 3195000 -0.0065294236 -0.0065294236 6.7576293e-07 2.7367102e-06 2.5470567e-06 -3.2564781e-06 -0.0065294236 0 3195100 -0.0065294276 -0.0065294276 6.6044972e-07 2.6866134e-06 2.5004057e-06 -3.20567e-06 -0.0065294276 0 3195200 -0.0065294315 -0.0065294315 6.4556746e-07 2.6379749e-06 2.4551119e-06 -3.1563845e-06 -0.0065294315 0 3195300 -0.0065294354 -0.0065294354 6.3110369e-07 2.5907443e-06 2.4111286e-06 -3.1085618e-06 -0.0065294354 0 3195400 -0.0065294393 -0.0065294393 6.1704627e-07 2.5448733e-06 2.3684107e-06 -3.0621452e-06 -0.0065294393 0 3195500 -0.0065294432 -0.0065294432 6.0338335e-07 2.5003153e-06 2.3269151e-06 -3.0170804e-06 -0.0065294432 0 3195600 -0.006529447 -0.006529447 5.901034e-07 2.4570257e-06 2.2866001e-06 -2.9733155e-06 -0.006529447 0 3195700 -0.0065294507 -0.0065294507 5.7719516e-07 2.4149611e-06 2.2474255e-06 -2.9308011e-06 -0.0065294507 0 3195800 -0.0065294545 -0.0065294545 5.6464769e-07 2.3740803e-06 2.2093528e-06 -2.88949e-06 -0.0065294545 0 3195900 -0.0065294582 -0.0065294582 5.5245031e-07 2.3343431e-06 2.1723449e-06 -2.8493371e-06 -0.0065294582 0 3196000 -0.0065294619 -0.0065294619 5.4059268e-07 2.2957111e-06 2.136366e-06 -2.810299e-06 -0.0065294619 0 3196100 -0.0065294655 -0.0065294655 5.2906469e-07 2.2581473e-06 2.1013816e-06 -2.7723348e-06 -0.0065294655 0 3196200 -0.0065294692 -0.0065294692 5.1785653e-07 2.221616e-06 2.0673585e-06 -2.7354049e-06 -0.0065294692 0 3196300 -0.0065294728 -0.0065294728 5.0695866e-07 2.1860828e-06 2.0342647e-06 -2.6994716e-06 -0.0065294728 0 3196400 -0.0065294763 -0.0065294763 4.9636184e-07 2.1515147e-06 2.0020696e-06 -2.6644988e-06 -0.0065294763 0 3196500 -0.0065294799 -0.0065294799 4.8605704e-07 2.1178797e-06 1.9707433e-06 -2.6304519e-06 -0.0065294799 0 3196600 -0.0065294834 -0.0065294834 4.7603554e-07 2.0851472e-06 1.9402574e-06 -2.597298e-06 -0.0065294834 0 3196700 -0.0065294869 -0.0065294869 4.6628883e-07 2.0532875e-06 1.9105843e-06 -2.5650053e-06 -0.0065294869 0 3196800 -0.0065294904 -0.0065294904 4.5680867e-07 2.022272e-06 1.8816974e-06 -2.5335434e-06 -0.0065294904 0 3196900 -0.0065294938 -0.0065294938 4.4758708e-07 1.9920734e-06 1.8535712e-06 -2.5028834e-06 -0.0065294938 0 3197000 -0.0065294973 -0.0065294973 4.386163e-07 1.9626652e-06 1.826181e-06 -2.4729973e-06 -0.0065294973 0 3197100 -0.0065295007 -0.0065295007 4.2988876e-07 1.9340217e-06 1.7995031e-06 -2.4438585e-06 -0.0065295007 0 3197200 -0.0065295041 -0.0065295041 4.213972e-07 1.9061183e-06 1.7735145e-06 -2.4154412e-06 -0.0065295041 0 3197300 -0.0065295074 -0.0065295074 4.131345e-07 1.8789314e-06 1.7481931e-06 -2.387721e-06 -0.0065295074 0 3197400 -0.0065295107 -0.0065295107 4.0509381e-07 1.852438e-06 1.7235176e-06 -2.3606742e-06 -0.0065295107 0 3197500 -0.0065295141 -0.0065295141 3.9726846e-07 1.8266161e-06 1.6994676e-06 -2.3342783e-06 -0.0065295141 0 3197600 -0.0065295174 -0.0065295174 3.8965199e-07 1.8014443e-06 1.6760231e-06 -2.3085114e-06 -0.0065295174 0 3197700 -0.0065295206 -0.0065295206 3.8223814e-07 1.7769021e-06 1.6531651e-06 -2.2833528e-06 -0.0065295206 0 3197800 -0.0065295239 -0.0065295239 3.7502083e-07 1.7529698e-06 1.6308751e-06 -2.2587824e-06 -0.0065295239 0 3197900 -0.0065295271 -0.0065295271 3.6799419e-07 1.7296282e-06 1.6091353e-06 -2.234781e-06 -0.0065295271 0 3198000 -0.0065295303 -0.0065295303 3.6115251e-07 1.7068589e-06 1.5879286e-06 -2.21133e-06 -0.0065295303 0 3198100 -0.0065295335 -0.0065295335 3.5449026e-07 1.684644e-06 1.5672384e-06 -2.1884117e-06 -0.0065295335 0 3198200 -0.0065295367 -0.0065295367 3.4800208e-07 1.6629665e-06 1.5470488e-06 -2.166009e-06 -0.0065295367 0 3198300 -0.0065295398 -0.0065295398 3.4168281e-07 1.6418098e-06 1.5273442e-06 -2.1441055e-06 -0.0065295398 0 3198400 -0.006529543 -0.006529543 3.3552739e-07 1.6211578e-06 1.5081098e-06 -2.1226854e-06 -0.006529543 0 3198500 -0.0065295461 -0.0065295461 3.2953096e-07 1.6009951e-06 1.4893313e-06 -2.1017334e-06 -0.0065295461 0 3198600 -0.0065295492 -0.0065295492 3.2368882e-07 1.5813068e-06 1.4709947e-06 -2.081235e-06 -0.0065295492 0 3198700 -0.0065295523 -0.0065295523 3.1799637e-07 1.5620785e-06 1.4530866e-06 -2.0611761e-06 -0.0065295523 0 3198800 -0.0065295553 -0.0065295553 3.1244919e-07 1.5432964e-06 1.4355942e-06 -2.041543e-06 -0.0065295553 0 3198900 -0.0065295584 -0.0065295584 3.07043e-07 1.524947e-06 1.4185049e-06 -2.0223228e-06 -0.0065295584 0 3199000 -0.0065295614 -0.0065295614 3.0177365e-07 1.5070173e-06 1.4018066e-06 -2.003503e-06 -0.0065295614 0 3199100 -0.0065295644 -0.0065295644 2.9663708e-07 1.4894949e-06 1.3854877e-06 -1.9850713e-06 -0.0065295644 0 3199200 -0.0065295674 -0.0065295674 2.9162943e-07 1.4723676e-06 1.3695369e-06 -1.9670162e-06 -0.0065295674 0 3199300 -0.0065295704 -0.0065295704 2.8674691e-07 1.4556237e-06 1.3539434e-06 -1.9493263e-06 -0.0065295704 0 3199400 -0.0065295734 -0.0065295734 2.8198585e-07 1.439252e-06 1.3386965e-06 -1.931991e-06 -0.0065295734 0 3199500 -0.0065295763 -0.0065295763 2.7734272e-07 1.4232415e-06 1.3237862e-06 -1.9149996e-06 -0.0065295763 0 3199600 -0.0065295792 -0.0065295792 2.7281407e-07 1.4075818e-06 1.3092027e-06 -1.8983423e-06 -0.0065295792 0 3199700 -0.0065295822 -0.0065295822 2.683966e-07 1.3922625e-06 1.2949364e-06 -1.8820091e-06 -0.0065295822 0 3199800 -0.0065295851 -0.0065295851 2.6408708e-07 1.3772739e-06 1.2809782e-06 -1.8659909e-06 -0.0065295851 0 3199900 -0.0065295879 -0.0065295879 2.5988237e-07 1.3626065e-06 1.2673192e-06 -1.8502786e-06 -0.0065295879 0 3200000 -0.0065295908 -0.0065295908 2.5577947e-07 1.348251e-06 1.2539509e-06 -1.8348634e-06 -0.0065295908 0 3200100 -0.0065295937 -0.0065295937 2.5177546e-07 1.3341985e-06 1.2408648e-06 -1.8197369e-06 -0.0065295937 0 3200200 -0.0065295965 -0.0065295965 2.4786749e-07 1.3204404e-06 1.2280531e-06 -1.8048911e-06 -0.0065295965 0 3200300 -0.0065295993 -0.0065295993 2.440528e-07 1.3069684e-06 1.2155079e-06 -1.790318e-06 -0.0065295993 0 3200400 -0.0065296021 -0.0065296021 2.4032875e-07 1.2937745e-06 1.2032218e-06 -1.7760101e-06 -0.0065296021 0 3200500 -0.0065296049 -0.0065296049 2.3669275e-07 1.2808509e-06 1.1911875e-06 -1.7619601e-06 -0.0065296049 0 3200600 -0.0065296077 -0.0065296077 2.3314231e-07 1.2681899e-06 1.179398e-06 -1.748161e-06 -0.0065296077 0 3200700 -0.0065296105 -0.0065296105 2.29675e-07 1.2557844e-06 1.1678465e-06 -1.7346058e-06 -0.0065296105 0 3200800 -0.0065296133 -0.0065296133 2.2628848e-07 1.2436272e-06 1.1565263e-06 -1.7212881e-06 -0.0065296133 0 3200900 -0.006529616 -0.006529616 2.2298048e-07 1.2317115e-06 1.1454313e-06 -1.7082014e-06 -0.006529616 0 3200915 -0.0065296164 -0.0065296164 2.2249092e-07 1.2299446e-06 1.143786e-06 -1.7062579e-06 -0.0065296164 0 Loop time of 43.9872 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652919960522 -0.00652961637531 -0.00652961640264 Force two-norm initial, final = 2.82812e-05 5.22757e-06 Force max component initial, final = 2.66322e-05 1.01266e-06 Final line search alpha, max atom move = 1 1.01266e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2768 | 1.2768 | 1.2768 | 0.0 | 2.90 Output | 0.0033629 | 0.0033629 | 0.0033629 | 0.0 | 0.01 Modify | 0.092087 | 0.092087 | 0.092087 | 0.0 | 0.21 Other | | 3.076 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3200915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3200915 -0.0065283257 -0.0065283257 0.001929665 -0.00094345004 0.00014222761 0.0065902173 -0.0065283257 0 3201000 -0.0065283317 -0.0065283317 1.382162e-06 -1.6723141e-06 4.9322199e-06 8.865802e-07 -0.0065283317 0 3201100 -0.0065283365 -0.0065283365 1.314766e-06 4.703176e-06 4.1651705e-06 -4.9240485e-06 -0.0065283365 0 3201200 -0.0065283412 -0.0065283412 1.2816951e-06 4.596823e-06 4.0531513e-06 -4.8048891e-06 -0.0065283412 0 3201300 -0.0065283458 -0.0065283458 1.2494772e-06 4.4835039e-06 3.9532096e-06 -4.688282e-06 -0.0065283458 0 3201400 -0.0065283503 -0.0065283503 1.2180903e-06 4.3739394e-06 3.8566179e-06 -4.5762863e-06 -0.0065283503 0 3201500 -0.0065283548 -0.0065283548 1.1875212e-06 4.2680156e-06 3.7632268e-06 -4.4686787e-06 -0.0065283548 0 3201600 -0.0065283591 -0.0065283591 1.1577557e-06 4.1655971e-06 3.6729179e-06 -4.3652478e-06 -0.0065283591 0 3201700 -0.0065283634 -0.0065283634 1.1287791e-06 4.066554e-06 3.5855773e-06 -4.2657939e-06 -0.0065283634 0 3201800 -0.0065283676 -0.0065283676 1.1005764e-06 3.9707614e-06 3.501096e-06 -4.1701282e-06 -0.0065283676 0 3201900 -0.0065283717 -0.0065283717 1.073132e-06 3.8780996e-06 3.4193689e-06 -4.0780725e-06 -0.0065283717 0 3202000 -0.0065283758 -0.0065283758 1.0464302e-06 3.7884533e-06 3.3402955e-06 -3.9894582e-06 -0.0065283758 0 3202100 -0.0065283798 -0.0065283798 1.020455e-06 3.7017122e-06 3.2637787e-06 -3.9041258e-06 -0.0065283798 0 3202200 -0.0065283838 -0.0065283838 9.9519042e-07 3.6177701e-06 3.1897257e-06 -3.8219245e-06 -0.0065283838 0 3202300 -0.0065283877 -0.0065283877 9.7062015e-07 3.5365249e-06 3.1180471e-06 -3.7427116e-06 -0.0065283877 0 3202400 -0.0065283916 -0.0065283916 9.4672802e-07 3.4578788e-06 3.0486569e-06 -3.6663516e-06 -0.0065283916 0 3202500 -0.0065283954 -0.0065283954 9.2349785e-07 3.3817375e-06 2.9814726e-06 -3.5927166e-06 -0.0065283954 0 3202600 -0.0065283991 -0.0065283991 9.0091349e-07 3.3080107e-06 2.9164149e-06 -3.5216851e-06 -0.0065283991 0 3202700 -0.0065284028 -0.0065284028 8.7895892e-07 3.2366113e-06 2.8534074e-06 -3.4531419e-06 -0.0065284028 0 3202800 -0.0065284065 -0.0065284065 8.5761823e-07 3.1674559e-06 2.7923768e-06 -3.386978e-06 -0.0065284065 0 3202900 -0.0065284101 -0.0065284101 8.3687568e-07 3.100464e-06 2.7332526e-06 -3.3230896e-06 -0.0065284101 0 3203000 -0.0065284137 -0.0065284137 8.167157e-07 3.0355585e-06 2.6759669e-06 -3.2613784e-06 -0.0065284137 0 3203100 -0.0065284172 -0.0065284172 7.9712295e-07 2.9726652e-06 2.6204547e-06 -3.201751e-06 -0.0065284172 0 3203200 -0.0065284207 -0.0065284207 7.780823e-07 2.9117126e-06 2.566653e-06 -3.1441187e-06 -0.0065284207 0 3203300 -0.0065284242 -0.0065284242 7.5957885e-07 2.8526321e-06 2.5145017e-06 -3.0883972e-06 -0.0065284242 0 3203400 -0.0065284276 -0.0065284276 7.4159796e-07 2.7953577e-06 2.4639426e-06 -3.0345063e-06 -0.0065284276 0 3203500 -0.006528431 -0.006528431 7.2412527e-07 2.7398257e-06 2.4149199e-06 -2.9823698e-06 -0.006528431 0 3203600 -0.0065284344 -0.0065284344 7.0714668e-07 2.6859753e-06 2.3673799e-06 -2.9319152e-06 -0.0065284344 0 3203700 -0.0065284377 -0.0065284377 6.9064836e-07 2.6337475e-06 2.321271e-06 -2.8830733e-06 -0.0065284377 0 3203800 -0.006528441 -0.006528441 6.746168e-07 2.5830858e-06 2.2765433e-06 -2.8357786e-06 -0.006528441 0 3203900 -0.0065284443 -0.0065284443 6.5903877e-07 2.5339358e-06 2.233149e-06 -2.7899685e-06 -0.0065284443 0 3204000 -0.0065284476 -0.0065284476 6.439013e-07 2.4862452e-06 2.191042e-06 -2.7455832e-06 -0.0065284476 0 3204100 -0.0065284508 -0.0065284508 6.2919178e-07 2.4399635e-06 2.1501779e-06 -2.7025661e-06 -0.0065284508 0 3204200 -0.006528454 -0.006528454 6.1489785e-07 2.3950422e-06 2.1105141e-06 -2.6608628e-06 -0.006528454 0 3204300 -0.0065284571 -0.0065284571 6.0100747e-07 2.3514347e-06 2.0720095e-06 -2.6204218e-06 -0.0065284571 0 3204400 -0.0065284603 -0.0065284603 5.8750888e-07 2.309096e-06 2.0346244e-06 -2.5811938e-06 -0.0065284603 0 3204500 -0.0065284634 -0.0065284634 5.7439063e-07 2.2679827e-06 1.9983208e-06 -2.5431316e-06 -0.0065284634 0 3204600 -0.0065284665 -0.0065284665 5.6164157e-07 2.2280533e-06 1.9630619e-06 -2.5061905e-06 -0.0065284665 0 3204700 -0.0065284695 -0.0065284695 5.4925082e-07 2.1892676e-06 1.9288124e-06 -2.4703275e-06 -0.0065284695 0 3204800 -0.0065284726 -0.0065284726 5.3720781e-07 2.1515869e-06 1.8955382e-06 -2.4355016e-06 -0.0065284726 0 3204900 -0.0065284756 -0.0065284756 5.2550224e-07 2.114974e-06 1.8632066e-06 -2.4016738e-06 -0.0065284756 0 3205000 -0.0065284786 -0.0065284786 5.141241e-07 2.079393e-06 1.8317859e-06 -2.3688066e-06 -0.0065284786 0 3205100 -0.0065284816 -0.0065284816 5.0306363e-07 2.0448095e-06 1.8012457e-06 -2.3368643e-06 -0.0065284816 0 3205200 -0.0065284846 -0.0065284846 4.9231137e-07 2.0111901e-06 1.7715566e-06 -2.3058126e-06 -0.0065284846 0 3205300 -0.0065284875 -0.0065284875 4.8185814e-07 1.9785027e-06 1.7426905e-06 -2.2756188e-06 -0.0065284875 0 3205400 -0.0065284904 -0.0065284904 4.7169496e-07 1.9467165e-06 1.7146199e-06 -2.2462516e-06 -0.0065284904 0 3205500 -0.0065284933 -0.0065284933 4.6181317e-07 1.9158017e-06 1.6873188e-06 -2.217681e-06 -0.0065284933 0 3205600 -0.0065284962 -0.0065284962 4.5220433e-07 1.8857296e-06 1.6607618e-06 -2.1898784e-06 -0.0065284962 0 3205700 -0.0065284991 -0.0065284991 4.4286024e-07 1.8564725e-06 1.6349245e-06 -2.1628162e-06 -0.0065284991 0 3205800 -0.0065285019 -0.0065285019 4.3377295e-07 1.8280037e-06 1.6097833e-06 -2.1364682e-06 -0.0065285019 0 3205900 -0.0065285048 -0.0065285048 4.2493476e-07 1.8002976e-06 1.5853157e-06 -2.110809e-06 -0.0065285048 0 3206000 -0.0065285076 -0.0065285076 4.1633817e-07 1.7733293e-06 1.5614996e-06 -2.0858144e-06 -0.0065285076 0 3206100 -0.0065285104 -0.0065285104 4.0797592e-07 1.747075e-06 1.5383142e-06 -2.0614614e-06 -0.0065285104 0 3206200 -0.0065285131 -0.0065285131 3.9984096e-07 1.7215116e-06 1.515739e-06 -2.0377276e-06 -0.0065285131 0 3206300 -0.0065285159 -0.0065285159 3.9192646e-07 1.6966168e-06 1.4937543e-06 -2.0145918e-06 -0.0065285159 0 3206400 -0.0065285187 -0.0065285187 3.8422579e-07 1.6723693e-06 1.4723414e-06 -1.9920334e-06 -0.0065285187 0 3206500 -0.0065285214 -0.0065285214 3.7673251e-07 1.6487484e-06 1.451482e-06 -1.9700328e-06 -0.0065285214 0 3206600 -0.0065285241 -0.0065285241 3.6944042e-07 1.6257341e-06 1.4311583e-06 -1.9485712e-06 -0.0065285241 0 3206700 -0.0065285268 -0.0065285268 3.6234344e-07 1.6033072e-06 1.4113536e-06 -1.9276305e-06 -0.0065285268 0 3206800 -0.0065285295 -0.0065285295 3.5543574e-07 1.5814491e-06 1.3920513e-06 -1.9071932e-06 -0.0065285295 0 3206900 -0.0065285322 -0.0065285322 3.4871165e-07 1.5601419e-06 1.3732357e-06 -1.8872426e-06 -0.0065285322 0 3207000 -0.0065285348 -0.0065285348 3.4216565e-07 1.5393683e-06 1.3548915e-06 -1.8677628e-06 -0.0065285348 0 3207100 -0.0065285375 -0.0065285375 3.3579241e-07 1.5191115e-06 1.3370039e-06 -1.8487382e-06 -0.0065285375 0 3207200 -0.0065285401 -0.0065285401 3.2958678e-07 1.4993556e-06 1.3195589e-06 -1.8301542e-06 -0.0065285401 0 3207300 -0.0065285427 -0.0065285427 3.2354374e-07 1.480085e-06 1.3025425e-06 -1.8119963e-06 -0.0065285427 0 3207400 -0.0065285453 -0.0065285453 3.1765844e-07 1.4612846e-06 1.2859416e-06 -1.7942509e-06 -0.0065285453 0 3207500 -0.0065285479 -0.0065285479 3.119262e-07 1.44294e-06 1.2697434e-06 -1.7769048e-06 -0.0065285479 0 3207600 -0.0065285505 -0.0065285505 3.0634244e-07 1.4250371e-06 1.2539355e-06 -1.7599453e-06 -0.0065285505 0 3207700 -0.006528553 -0.006528553 3.0090277e-07 1.4075625e-06 1.2385061e-06 -1.7433602e-06 -0.006528553 0 3207800 -0.0065285556 -0.0065285556 2.9560289e-07 1.3905031e-06 1.2234434e-06 -1.7271378e-06 -0.0065285556 0 3207900 -0.0065285581 -0.0065285581 2.9043869e-07 1.3738463e-06 1.2087366e-06 -1.7112668e-06 -0.0065285581 0 3208000 -0.0065285607 -0.0065285607 2.8540616e-07 1.3575799e-06 1.1943747e-06 -1.6957362e-06 -0.0065285607 0 3208100 -0.0065285632 -0.0065285632 2.8050139e-07 1.3416922e-06 1.1803475e-06 -1.6805355e-06 -0.0065285632 0 3208200 -0.0065285657 -0.0065285657 2.7572064e-07 1.3261718e-06 1.1666448e-06 -1.6656547e-06 -0.0065285657 0 3208300 -0.0065285682 -0.0065285682 2.7106025e-07 1.3110078e-06 1.153257e-06 -1.651084e-06 -0.0065285682 0 3208400 -0.0065285706 -0.0065285706 2.665167e-07 1.2961895e-06 1.1401747e-06 -1.6368141e-06 -0.0065285706 0 3208500 -0.0065285731 -0.0065285731 2.6208657e-07 1.2817067e-06 1.1273889e-06 -1.6228358e-06 -0.0065285731 0 3208600 -0.0065285756 -0.0065285756 2.5776654e-07 1.2675494e-06 1.1148908e-06 -1.6091406e-06 -0.0065285756 0 3208700 -0.006528578 -0.006528578 2.535534e-07 1.2537082e-06 1.1026719e-06 -1.5957199e-06 -0.006528578 0 3208800 -0.0065285804 -0.0065285804 2.4944405e-07 1.2401737e-06 1.0907241e-06 -1.5825657e-06 -0.0065285804 0 3208900 -0.0065285829 -0.0065285829 2.4543547e-07 1.226937e-06 1.0790395e-06 -1.5696702e-06 -0.0065285829 0 3209000 -0.0065285853 -0.0065285853 2.4152475e-07 1.2139895e-06 1.0676105e-06 -1.5570257e-06 -0.0065285853 0 3209100 -0.0065285877 -0.0065285877 2.3770906e-07 1.2013228e-06 1.0564296e-06 -1.5446252e-06 -0.0065285877 0 3209200 -0.00652859 -0.00652859 2.3398567e-07 1.1889287e-06 1.0454896e-06 -1.5324614e-06 -0.00652859 0 3209300 -0.0065285924 -0.0065285924 2.3035191e-07 1.1767996e-06 1.0347838e-06 -1.5205277e-06 -0.0065285924 0 3209400 -0.0065285948 -0.0065285948 2.2680524e-07 1.1649278e-06 1.0243054e-06 -1.5088175e-06 -0.0065285948 0 3209500 -0.0065285971 -0.0065285971 2.2334314e-07 1.1533059e-06 1.0140479e-06 -1.4973244e-06 -0.0065285971 0 3209600 -0.0065285995 -0.0065285995 2.1996322e-07 1.141927e-06 1.0040051e-06 -1.4860425e-06 -0.0065285995 0 3209700 -0.0065286018 -0.0065286018 2.1666313e-07 1.1307842e-06 9.9417097e-07 -1.4749658e-06 -0.0065286018 0 3209800 -0.0065286041 -0.0065286041 2.1344062e-07 1.1198708e-06 9.8453959e-07 -1.4640885e-06 -0.0065286041 0 3209900 -0.0065286065 -0.0065286065 2.1029349e-07 1.1091805e-06 9.7510533e-07 -1.4534053e-06 -0.0065286065 0 3210000 -0.0065286088 -0.0065286088 2.0721962e-07 1.098707e-06 9.6586271e-07 -1.4429108e-06 -0.0065286088 0 3210100 -0.0065286111 -0.0065286111 2.0421694e-07 1.0884443e-06 9.568064e-07 -1.4325999e-06 -0.0065286111 0 3210200 -0.0065286133 -0.0065286133 2.0128346e-07 1.0783866e-06 9.4793129e-07 -1.4224675e-06 -0.0065286133 0 3210300 -0.0065286156 -0.0065286156 1.9841726e-07 1.0685283e-06 9.3923239e-07 -1.4125089e-06 -0.0065286156 0 3210400 -0.0065286179 -0.0065286179 1.9561644e-07 1.058864e-06 9.3070489e-07 -1.4027196e-06 -0.0065286179 0 3210500 -0.0065286201 -0.0065286201 1.928792e-07 1.0493883e-06 9.2234414e-07 -1.3930949e-06 -0.0065286201 0 3210600 -0.0065286224 -0.0065286224 1.9020378e-07 1.0400962e-06 9.1414561e-07 -1.3836305e-06 -0.0065286224 0 3210700 -0.0065286246 -0.0065286246 1.8758847e-07 1.0309827e-06 9.0610493e-07 -1.3743222e-06 -0.0065286246 0 3210800 -0.0065286268 -0.0065286268 1.8503162e-07 1.022043e-06 8.9821788e-07 -1.3651661e-06 -0.0065286268 0 3210900 -0.0065286291 -0.0065286291 1.8253162e-07 1.0132725e-06 8.9048035e-07 -1.356158e-06 -0.0065286291 0 3210915 -0.0065286294 -0.0065286294 1.8216143e-07 1.0119713e-06 8.8933236e-07 -1.3548194e-06 -0.0065286294 0 Loop time of 44.0435 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652832572368 -0.00652862937545 -0.00652862939757 Force two-norm initial, final = 1.90083e-05 4.70392e-06 Force max component initial, final = 1.74661e-05 8.85853e-07 Final line search alpha, max atom move = 1 8.85853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.782 | 39.782 | 39.782 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1964 | 1.1964 | 1.1964 | 0.0 | 2.72 Output | 0.01377 | 0.01377 | 0.01377 | 0.0 | 0.03 Modify | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.02 Other | | 3.041 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3210915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3210915 -0.0065280997 -0.0065280997 0.00080266612 -0.00082977672 -1.6854672e-06 0.0032394605 -0.0065280997 0 3211000 -0.0065281026 -0.0065281026 7.9590179e-07 -1.5092244e-06 3.5676709e-06 3.292588e-07 -0.0065281026 0 3211100 -0.0065281055 -0.0065281055 7.6080321e-07 2.6952782e-06 2.3213653e-06 -2.7342338e-06 -0.0065281055 0 3211200 -0.0065281083 -0.0065281083 7.4205168e-07 2.6452797e-06 2.2646697e-06 -2.6837943e-06 -0.0065281083 0 3211300 -0.006528111 -0.006528111 7.2383939e-07 2.5890472e-06 2.2164004e-06 -2.6339294e-06 -0.006528111 0 3211400 -0.0065281138 -0.0065281138 7.0614762e-07 2.5345538e-06 2.1696583e-06 -2.5857692e-06 -0.0065281138 0 3211500 -0.0065281165 -0.0065281165 6.8896222e-07 2.4817581e-06 2.1243703e-06 -2.5392418e-06 -0.0065281165 0 3211600 -0.0065281192 -0.0065281192 6.7226926e-07 2.4306004e-06 2.0804854e-06 -2.494278e-06 -0.0065281192 0 3211700 -0.0065281219 -0.0065281219 6.5605508e-07 2.3810234e-06 2.0379544e-06 -2.4508125e-06 -0.0065281219 0 3211800 -0.0065281246 -0.0065281246 6.4030628e-07 2.3329715e-06 1.9967302e-06 -2.4087828e-06 -0.0065281246 0 3211900 -0.0065281272 -0.0065281272 6.2500974e-07 2.2863917e-06 1.9567672e-06 -2.3681297e-06 -0.0065281272 0 3212000 -0.0065281298 -0.0065281298 6.1015261e-07 2.2412326e-06 1.9180217e-06 -2.3287965e-06 -0.0065281298 0 3212100 -0.0065281324 -0.0065281324 5.9572233e-07 2.1974449e-06 1.8804515e-06 -2.2907294e-06 -0.0065281324 0 3212200 -0.006528135 -0.006528135 5.8170662e-07 2.154981e-06 1.8440161e-06 -2.2538773e-06 -0.006528135 0 3212300 -0.0065281375 -0.0065281375 5.680935e-07 2.1137954e-06 1.8086763e-06 -2.2181911e-06 -0.0065281375 0 3212400 -0.00652814 -0.00652814 5.5487124e-07 2.0738438e-06 1.7743944e-06 -2.1836245e-06 -0.00652814 0 3212500 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-0.0065283126 1.295218e-07 7.6170046e-07 6.4862534e-07 -1.0217604e-06 -0.0065283126 0 3220900 -0.0065283143 -0.0065283143 1.2802861e-07 7.5639769e-07 6.4408395e-07 -1.0163958e-06 -0.0065283143 0 3220915 -0.0065283146 -0.0065283146 1.278073e-07 7.5561005e-07 6.4340941e-07 -1.0155976e-06 -0.0065283146 0 Loop time of 44.0476 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652809968606 -0.00652831454152 -0.00652831455881 Force two-norm initial, final = 1.03724e-05 4.15855e-06 Force max component initial, final = 8.58694e-06 7.53213e-07 Final line search alpha, max atom move = 1 7.53213e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.753 | 39.753 | 39.753 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87634 | 0.87634 | 0.87634 | 0.0 | 1.99 Output | 0.019689 | 0.019689 | 0.019689 | 0.0 | 0.04 Modify | 0.092177 | 0.092177 | 0.092177 | 0.0 | 0.21 Other | | 3.306 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3220915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3220915 -0.0065282737 -0.0065282737 6.2250635e-05 -4.5227596e-05 2.0882717e-05 0.00021109678 -0.0065282737 0 3221000 -0.0065282752 -0.0065282752 1.6920944e-07 5.4767492e-07 8.5765788e-07 -8.9770449e-07 -0.0065282752 0 3221100 -0.0065282769 -0.0065282769 1.6559606e-07 8.5355548e-07 7.268624e-07 -1.0836297e-06 -0.0065282769 0 3221200 -0.0065282787 -0.0065282787 1.6303844e-07 8.461168e-07 7.1938725e-07 -1.0763887e-06 -0.0065282787 0 3221300 -0.0065282804 -0.0065282804 1.6054607e-07 8.3822154e-07 7.1262939e-07 -1.0692127e-06 -0.0065282804 0 3221400 -0.0065282821 -0.0065282821 1.5811677e-07 8.3049984e-07 7.0602338e-07 -1.0621729e-06 -0.0065282821 0 3221500 -0.0065282838 -0.0065282838 1.5574865e-07 8.2294815e-07 6.995631e-07 -1.0552653e-06 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-0.0065284214 0 3230800 -0.0065284227 -0.0065284227 6.3210105e-08 4.8240058e-07 4.0881317e-07 -7.0158343e-07 -0.0065284227 0 3230900 -0.006528424 -0.006528424 6.2826512e-08 4.8055552e-07 4.0724292e-07 -6.993189e-07 -0.006528424 0 3230915 -0.0065284242 -0.0065284242 6.2769433e-08 4.8028027e-07 4.0700868e-07 -6.9898066e-07 -0.0065284242 0 Loop time of 43.9777 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652827370693 -0.00652842419335 -0.00652842420639 Force two-norm initial, final = 4.22175e-06 3.60978e-06 Force max component initial, final = 7.53213e-07 6.27841e-07 Final line search alpha, max atom move = 1 6.27841e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.778 | 39.778 | 39.778 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9548 | 0.9548 | 0.9548 | 0.0 | 2.17 Output | 0.0034301 | 0.0034301 | 0.0034301 | 0.0 | 0.01 Modify | 0.088331 | 0.088331 | 0.088331 | 0.0 | 0.20 Other | | 3.154 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3230915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3230915 -0.0065288378 -0.0065288378 -0.00063578604 0.00071383151 4.678282e-05 -0.0026679724 -0.0065288378 0 3231000 -0.0065288393 -0.0065288393 -5.0241105e-07 2.6694078e-06 -1.6703674e-06 -2.5062735e-06 -0.0065288393 0 3231100 -0.0065288406 -0.0065288406 -4.7492091e-07 -8.13356e-07 -7.3255531e-07 1.2114859e-07 -0.0065288406 0 3231200 -0.0065288419 -0.0065288419 -4.5984149e-07 -7.8662255e-07 -6.9759178e-07 1.0468984e-07 -0.0065288419 0 3231300 -0.0065288432 -0.0065288432 -4.4527274e-07 -7.543607e-07 -6.6911886e-07 8.7661343e-08 -0.0065288432 0 3231400 -0.0065288445 -0.0065288445 -4.3119278e-07 -7.2311302e-07 -6.4157219e-07 7.1106886e-08 -0.0065288445 0 3231500 -0.0065288458 -0.0065288458 -4.1758343e-07 -6.9286251e-07 -6.1490534e-07 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-1.7763927e-08 1.903627e-07 1.6392582e-07 -4.075803e-07 -0.0065289435 0 3240700 -0.0065289445 -0.0065289445 -1.6870399e-08 1.9199891e-07 1.6537529e-07 -4.079854e-07 -0.0065289445 0 3240800 -0.0065289454 -0.0065289454 -1.5999775e-08 1.935819e-07 1.6677787e-07 -4.0835909e-07 -0.0065289454 0 3240900 -0.0065289464 -0.0065289464 -1.5151422e-08 1.9511317e-07 1.6813488e-07 -4.0870232e-07 -0.0065289464 0 3240915 -0.0065289465 -0.0065289465 -1.5026055e-08 1.9533849e-07 1.6833459e-07 -4.0875124e-07 -0.0065289465 0 Loop time of 43.8763 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065288377726 -0.00652894650217 -0.00652894651162 Force two-norm initial, final = 8.1956e-06 3.07311e-06 Force max component initial, final = 7.07269e-06 5.38011e-07 Final line search alpha, max atom move = 1 5.38011e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.704 | 39.704 | 39.704 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0481 | 1.0481 | 1.0481 | 0.0 | 2.39 Output | 0.0033345 | 0.0033345 | 0.0033345 | 0.0 | 0.01 Modify | 0.010732 | 0.010732 | 0.010732 | 0.0 | 0.02 Other | | 3.11 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3240915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3240915 -0.0065300218 -0.0065300218 -0.0016417193 0.00074296919 -9.1529129e-05 -0.0055765979 -0.0065300218 0 3241000 -0.0065300246 -0.0065300246 -1.247825e-06 2.9554719e-06 -2.4679531e-06 -4.2309939e-06 -0.0065300246 0 3241100 -0.0065300262 -0.0065300262 -1.1875399e-06 -2.328648e-06 -2.1700638e-06 9.3609215e-07 -0.0065300262 0 3241200 -0.0065300277 -0.0065300277 -1.1528668e-06 -2.2699247e-06 -2.1009456e-06 9.1226984e-07 -0.0065300277 0 3241300 -0.0065300293 -0.0065300293 -1.1193814e-06 -2.204459e-06 -2.0403163e-06 8.8663104e-07 -0.0065300293 0 3241400 -0.0065300308 -0.0065300308 -1.0870309e-06 -2.140901e-06 -1.9814968e-06 8.613051e-07 -0.0065300308 0 3241500 -0.0065300322 -0.0065300322 -1.0557708e-06 -2.0792129e-06 -1.9244109e-06 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-0.0065300773 0 3246100 -0.0065300781 -0.0065300781 -3.1524681e-07 -5.3966994e-07 -5.0058699e-07 9.4516507e-08 -0.0065300781 0 3246200 -0.0065300789 -0.0065300789 -3.0783969e-07 -5.235975e-07 -4.8572888e-07 8.5807319e-08 -0.0065300789 0 3246300 -0.0065300797 -0.0065300797 -3.0063455e-07 -5.0795606e-07 -4.7126925e-07 7.732165e-08 -0.0065300797 0 3246400 -0.0065300804 -0.0065300804 -2.9362512e-07 -4.9273301e-07 -4.5719642e-07 6.9054084e-08 -0.0065300804 0 3246500 -0.0065300812 -0.0065300812 -2.8680534e-07 -4.779162e-07 -4.4349916e-07 6.0999328e-08 -0.0065300812 0 3246600 -0.006530082 -0.006530082 -2.8016938e-07 -4.6349381e-07 -4.3016652e-07 5.3152184e-08 -0.006530082 0 3246700 -0.0065300827 -0.0065300827 -2.737116e-07 -4.4945439e-07 -4.1718792e-07 4.5507519e-08 -0.0065300827 0 3246800 -0.0065300835 -0.0065300835 -2.6742653e-07 -4.3578685e-07 -4.045531e-07 3.8060346e-08 -0.0065300835 0 3246900 -0.0065300843 -0.0065300843 -2.6130893e-07 -4.2248041e-07 -3.922521e-07 3.0805727e-08 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-1.0822038e-07 -1.3568343e-07 -0.0065301098 0 3250600 -0.0065301105 -0.0065301105 -1.1730036e-07 -1.1006369e-07 -1.0342058e-07 -1.3841682e-07 -0.0065301105 0 3250700 -0.0065301112 -0.0065301112 -1.1493678e-07 -1.0499643e-07 -9.8735014e-08 -1.4107891e-07 -0.0065301112 0 3250800 -0.0065301118 -0.0065301118 -1.1262718e-07 -1.0004944e-07 -9.4160602e-08 -1.436715e-07 -0.0065301118 0 3250900 -0.0065301125 -0.0065301125 -1.1037012e-07 -9.5219551e-08 -8.969441e-08 -1.4619641e-07 -0.0065301125 0 3250915 -0.0065301126 -0.0065301126 -1.1003601e-07 -9.4504976e-08 -8.9033636e-08 -1.4656942e-07 -0.0065301126 0 Loop time of 43.7516 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653002181419 -0.00653011259229 -0.00653011259896 Force two-norm initial, final = 1.54729e-05 2.58144e-06 Force max component initial, final = 1.47826e-05 4.50019e-07 Final line search alpha, max atom move = 1 4.50019e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.474 | 39.474 | 39.474 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0723 | 1.0723 | 1.0723 | 0.0 | 2.45 Output | 0.0034466 | 0.0034466 | 0.0034466 | 0.0 | 0.01 Modify | 0.010725 | 0.010725 | 0.010725 | 0.0 | 0.02 Other | | 3.191 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3250915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3250915 -0.0065315934 -0.0065315934 -0.0022629647 0.00089031755 -1.376457e-05 -0.007665447 -0.0065315934 0 3251000 -0.0065315981 -0.0065315981 -1.9613696e-06 3.0913491e-06 -3.0687003e-06 -5.9067574e-06 -0.0065315981 0 3251100 -0.0065316006 -0.0065316006 -1.8734352e-06 -3.4603302e-06 -3.4593165e-06 1.299341e-06 -0.0065316006 0 3251200 -0.0065316029 -0.0065316029 -1.8199494e-06 -3.3802702e-06 -3.3625815e-06 1.2830034e-06 -0.0065316029 0 3251300 -0.0065316052 -0.0065316052 -1.7683263e-06 -3.2927398e-06 -3.2753941e-06 1.2631549e-06 -0.0065316052 0 3251400 -0.0065316074 -0.0065316074 -1.7184812e-06 -3.2076371e-06 -3.190672e-06 1.2428654e-06 -0.0065316074 0 3251500 -0.0065316096 -0.0065316096 -1.6703417e-06 -3.1249139e-06 -3.1083206e-06 1.2222094e-06 -0.0065316096 0 3251600 -0.0065316116 -0.0065316116 -1.6238387e-06 -3.0445005e-06 -3.0282702e-06 1.2012545e-06 -0.0065316116 0 3251700 -0.0065316136 -0.0065316136 -1.5789067e-06 -2.9663291e-06 -2.9504532e-06 1.1800622e-06 -0.0065316136 0 3251800 -0.0065316155 -0.0065316155 -1.5354829e-06 -2.8903339e-06 -2.874804e-06 1.1586892e-06 -0.0065316155 0 3251900 -0.0065316173 -0.0065316173 -1.4935077e-06 -2.8164512e-06 -2.8012591e-06 1.1371872e-06 -0.0065316173 0 3252000 -0.006531619 -0.006531619 -1.4529241e-06 -2.7446192e-06 -2.7297569e-06 1.1156037e-06 -0.006531619 0 3252100 -0.0065316207 -0.0065316207 -1.4136778e-06 -2.6747778e-06 -2.6602376e-06 1.0939819e-06 -0.0065316207 0 3252200 -0.0065316224 -0.0065316224 -1.3757169e-06 -2.6068688e-06 -2.5926432e-06 1.0723612e-06 -0.0065316224 0 3252300 -0.006531624 -0.006531624 -1.338992e-06 -2.540836e-06 -2.5269174e-06 1.0507773e-06 -0.006531624 0 3252400 -0.0065316255 -0.0065316255 -1.3034557e-06 -2.4766244e-06 -2.4630057e-06 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8.4277959e-07 -0.0065316375 0 3253400 -0.0065316386 -0.0065316386 -1.0044448e-06 -1.9237455e-06 -1.9127659e-06 8.2317721e-07 -0.0065316386 0 3253500 -0.0065316398 -0.0065316398 -9.7939603e-07 -1.8763897e-06 -1.8656415e-06 8.0384317e-07 -0.0065316398 0 3253600 -0.0065316409 -0.0065316409 -9.5510609e-07 -1.8303128e-06 -1.8197907e-06 7.8478525e-07 -0.0065316409 0 3253700 -0.0065316419 -0.0065316419 -9.3154815e-07 -1.7854779e-06 -1.7751766e-06 7.6601005e-07 -0.0065316419 0 3253800 -0.006531643 -0.006531643 -9.0869653e-07 -1.7418491e-06 -1.7317636e-06 7.4752311e-07 -0.006531643 0 3253900 -0.006531644 -0.006531644 -8.8652659e-07 -1.6993917e-06 -1.689517e-06 7.2932894e-07 -0.006531644 0 3254000 -0.006531645 -0.006531645 -8.6501465e-07 -1.6580719e-06 -1.6484032e-06 7.1143117e-07 -0.006531645 0 3254100 -0.006531646 -0.006531646 -8.4413802e-07 -1.617857e-06 -1.6083896e-06 6.9383255e-07 -0.006531646 0 3254200 -0.0065316469 -0.0065316469 -8.238749e-07 -1.5787152e-06 -1.5694446e-06 6.7653512e-07 -0.0065316469 0 3254300 -0.0065316479 -0.0065316479 -8.0420435e-07 -1.5406158e-06 -1.5315374e-06 6.5954017e-07 -0.0065316479 0 3254400 -0.0065316488 -0.0065316488 -7.8510622e-07 -1.5035287e-06 -1.4946383e-06 6.4284839e-07 -0.0065316488 0 3254500 -0.0065316497 -0.0065316497 -7.6656119e-07 -1.4674251e-06 -1.4587184e-06 6.2645986e-07 -0.0065316497 0 3254600 -0.0065316506 -0.0065316506 -7.4855068e-07 -1.4322767e-06 -1.4237495e-06 6.1037414e-07 -0.0065316506 0 3254700 -0.0065316515 -0.0065316515 -7.310568e-07 -1.3980562e-06 -1.3897045e-06 5.9459031e-07 -0.0065316515 0 3254800 -0.0065316523 -0.0065316523 -7.1406239e-07 -1.3647372e-06 -1.356557e-06 5.7910699e-07 -0.0065316523 0 3254900 -0.0065316532 -0.0065316532 -6.9755089e-07 -1.3322938e-06 -1.3242813e-06 5.6392246e-07 -0.0065316532 0 3255000 -0.006531654 -0.006531654 -6.815064e-07 -1.3007011e-06 -1.2928527e-06 5.490346e-07 -0.006531654 0 3255100 -0.0065316548 -0.0065316548 -6.6591362e-07 -1.269935e-06 -1.2622468e-06 5.3444098e-07 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-0.0065316879 0 3260600 -0.0065316884 -0.0065316884 -2.2085137e-07 -3.6873947e-07 -3.6618433e-07 7.2369685e-08 -0.0065316884 0 3260700 -0.0065316889 -0.0065316889 -2.1705249e-07 -3.6091651e-07 -3.5841221e-07 6.8171238e-08 -0.0065316889 0 3260800 -0.0065316894 -0.0065316894 -2.1333692e-07 -3.5326524e-07 -3.5081083e-07 6.4065321e-08 -0.0065316894 0 3260900 -0.0065316899 -0.0065316899 -2.0970247e-07 -3.4578129e-07 -3.4337587e-07 6.0049737e-08 -0.0065316899 0 3260915 -0.00653169 -0.00653169 -2.0916417e-07 -3.4467285e-07 -3.422747e-07 5.9455053e-08 -0.00653169 0 Loop time of 43.7906 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653159338254 -0.00653168997331 -0.00653168997827 Force two-norm initial, final = 2.10915e-05 2.22732e-06 Force max component initial, final = 2.03171e-05 3.87652e-07 Final line search alpha, max atom move = 1 3.87652e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.723 | 39.723 | 39.723 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0156 | 1.0156 | 1.0156 | 0.0 | 2.32 Output | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.05 Modify | 0.010718 | 0.010718 | 0.010718 | 0.0 | 0.02 Other | | 3.017 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3260915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3260915 -0.0065337788 -0.0065337788 -0.0031733127 0.0013475259 -0.00019211592 -0.010675348 -0.0065337788 0 3261000 -0.0065337872 -0.0065337872 -2.6907084e-06 5.985676e-06 -5.1470918e-06 -8.9107093e-06 -0.0065337872 0 3261100 -0.0065337912 -0.0065337912 -2.573582e-06 -4.2542165e-06 -4.7430647e-06 1.2765351e-06 -0.0065337912 0 3261200 -0.006533795 -0.006533795 -2.5020975e-06 -4.1691219e-06 -4.6175645e-06 1.2803938e-06 -0.006533795 0 3261300 -0.0065337986 -0.0065337986 -2.4331066e-06 -4.0698546e-06 -4.5076297e-06 1.2781647e-06 -0.0065337986 0 3261400 -0.0065338021 -0.0065338021 -2.3664939e-06 -3.973179e-06 -4.400634e-06 1.2743313e-06 -0.0065338021 0 3261500 -0.0065338054 -0.0065338054 -2.3021613e-06 -3.8790631e-06 -4.2964576e-06 1.2690367e-06 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-0.0065339073 0 3270600 -0.0065339077 -0.0065339077 -3.4448443e-07 -6.0636135e-07 -6.6902889e-07 2.4193696e-07 -0.0065339077 0 3270700 -0.0065339082 -0.0065339082 -3.3911935e-07 -5.962772e-07 -6.5786066e-07 2.3677981e-07 -0.0065339082 0 3270800 -0.0065339087 -0.0065339087 -3.3386734e-07 -5.8640202e-07 -6.4692432e-07 2.3172431e-07 -0.0065339087 0 3270900 -0.0065339091 -0.0065339091 -3.2872552e-07 -5.7673068e-07 -6.3621419e-07 2.2676831e-07 -0.0065339091 0 3270915 -0.0065339092 -0.0065339092 -3.2796358e-07 -5.7529725e-07 -6.3462684e-07 2.2603336e-07 -0.0065339092 0 Loop time of 43.774 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653377883573 -0.00653390916767 -0.00653390917213 Force two-norm initial, final = 2.92512e-05 2.112e-06 Force max component initial, final = 2.82893e-05 3.25965e-07 Final line search alpha, max atom move = 1 3.25965e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96094 | 0.96094 | 0.96094 | 0.0 | 2.20 Output | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.05 Modify | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.11 Other | | 3.222 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3270915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3270915 -0.0065366941 -0.0065366941 -0.0041974838 0.0013487397 -0.00037467693 -0.013566514 -0.0065366941 0 3271000 -0.0065367071 -0.0065367071 -3.4182997e-06 7.7109787e-06 -5.9025712e-06 -1.2063307e-05 -0.0065367071 0 3271100 -0.0065367132 -0.0065367132 -3.2742512e-06 -4.6746841e-06 -6.0381299e-06 8.9006044e-07 -0.0065367132 0 3271200 -0.0065367191 -0.0065367191 -3.1853817e-06 -4.5897182e-06 -5.8901453e-06 9.2371856e-07 -0.0065367191 0 3271300 -0.0065367247 -0.0065367247 -3.0996122e-06 -4.4875974e-06 -5.7597045e-06 9.4846523e-07 -0.0065367247 0 3271400 -0.0065367301 -0.0065367301 -3.0167983e-06 -4.3880121e-06 -5.632547e-06 9.7016415e-07 -0.0065367301 0 3271500 -0.0065367352 -0.0065367352 -2.936817e-06 -4.290941e-06 -5.5085439e-06 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3280600 -0.0065368884 -0.0065368884 -4.8195896e-07 -7.8864689e-07 -1.0084951e-06 3.5126512e-07 -0.0065368884 0 3280700 -0.0065368889 -0.0065368889 -4.7498794e-07 -7.7712059e-07 -9.9366924e-07 3.4582601e-07 -0.0065368889 0 3280800 -0.0065368895 -0.0065368895 -4.6815902e-07 -7.6582277e-07 -9.7913818e-07 3.4048387e-07 -0.0065368895 0 3280900 -0.0065368901 -0.0065368901 -4.6146867e-07 -7.54748e-07 -9.6489497e-07 3.3523697e-07 -0.0065368901 0 3280915 -0.0065368902 -0.0065368902 -4.6047685e-07 -7.531057e-07 -9.627829e-07 3.3445806e-07 -0.0065368902 0 Loop time of 43.8463 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653669405441 -0.00653689015588 -0.00653689016144 Force two-norm initial, final = 3.70179e-05 2.35821e-06 Force max component initial, final = 3.5941e-05 4.54305e-07 Final line search alpha, max atom move = 1 4.54305e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.542 | 39.542 | 39.542 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0648 | 1.0648 | 1.0648 | 0.0 | 2.43 Output | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 0.01 Modify | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.12 Other | | 3.185 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3280915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3280915 -0.0065398735 -0.0065398735 -0.0044636235 0.00168546 -0.00019647831 -0.014879852 -0.0065398735 0 3281000 -0.0065398903 -0.0065398903 -3.97059e-06 9.4580486e-06 -6.9266565e-06 -1.4443162e-05 -0.0065398903 0 3281100 -0.0065398987 -0.0065398987 -3.8109134e-06 -4.5144234e-06 -7.144245e-06 2.2592808e-07 -0.0065398987 0 3281200 -0.0065399068 -0.0065399068 -3.7088121e-06 -4.4399658e-06 -6.9784335e-06 2.9196317e-07 -0.0065399068 0 3281300 -0.0065399145 -0.0065399145 -3.6102927e-06 -4.3454922e-06 -6.8320798e-06 3.466939e-07 -0.0065399145 0 3281400 -0.006539922 -0.006539922 -3.5151868e-06 -4.2533002e-06 -6.6892339e-06 3.9697367e-07 -0.006539922 0 3281500 -0.0065399291 -0.0065399291 -3.4233512e-06 -4.1633813e-06 -6.5497609e-06 4.4308851e-07 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-0.0065401475 -5.9947572e-07 -8.4417482e-07 -1.3242827e-06 3.7003032e-07 -0.0065401475 0 3290700 -0.0065401483 -0.0065401483 -5.9128861e-07 -8.3276411e-07 -1.3062202e-06 3.6511848e-07 -0.0065401483 0 3290800 -0.0065401491 -0.0065401491 -5.8326442e-07 -8.2157267e-07 -1.2885067e-06 3.6028608e-07 -0.0065401491 0 3290900 -0.0065401499 -0.0065401499 -5.753991e-07 -8.1059548e-07 -1.271134e-06 3.5553214e-07 -0.0065401499 0 3290915 -0.0065401501 -0.0065401501 -5.7423277e-07 -8.0896707e-07 -1.268557e-06 3.5482576e-07 -0.0065401501 0 Loop time of 43.874 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653987353995 -0.00654015004955 -0.00654015005753 Force two-norm initial, final = 4.07652e-05 2.82431e-06 Force max component initial, final = 3.94063e-05 6.38888e-07 Final line search alpha, max atom move = 1 6.38888e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1166 | 1.1166 | 1.1166 | 0.0 | 2.54 Output | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 0.01 Modify | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.30 Other | | 3.27 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3290915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3290915 -0.0065433956 -0.0065433956 -0.0048021079 0.002113997 -0.00013657972 -0.016383741 -0.0065433956 0 3291000 -0.0065434167 -0.0065434167 -4.3910433e-06 1.2615424e-05 -8.481944e-06 -1.730661e-05 -0.0065434167 0 3291100 -0.0065434276 -0.0065434276 -4.2203641e-06 -3.838565e-06 -8.1529585e-06 -6.6956877e-07 -0.0065434276 0 3291200 -0.0065434381 -0.0065434381 -4.1088386e-06 -3.785831e-06 -7.9709368e-06 -5.6974786e-07 -0.0065434381 0 3291300 -0.0065434481 -0.0065434481 -4.0012373e-06 -3.7078535e-06 -7.8121703e-06 -4.8368808e-07 -0.0065434481 0 3291400 -0.0065434578 -0.0065434578 -3.8973741e-06 -3.6317405e-06 -7.657032e-06 -4.0334983e-07 -0.0065434578 0 3291500 -0.0065434672 -0.0065434672 -3.7970916e-06 -3.5575037e-06 -7.5053782e-06 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-1.6660512e-06 3.0978984e-07 -0.0065437665 0 3300600 -0.0065437678 -0.0065437678 -7.0637023e-07 -7.8071893e-07 -1.6444533e-06 3.0606155e-07 -0.0065437678 0 3300700 -0.006543769 -0.006543769 -6.9723352e-07 -7.70821e-07 -1.6232629e-06 3.023834e-07 -0.006543769 0 3300800 -0.0065437702 -0.0065437702 -6.8827434e-07 -7.6110753e-07 -1.602471e-06 2.9875546e-07 -0.0065437702 0 3300900 -0.0065437714 -0.0065437714 -6.7948835e-07 -7.5157436e-07 -1.5820684e-06 2.9517771e-07 -0.0065437714 0 3300915 -0.0065437716 -0.0065437716 -6.7818511e-07 -7.5015967e-07 -1.5790411e-06 2.9464538e-07 -0.0065437716 0 Loop time of 43.7354 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654339564156 -0.00654377156809 -0.00654377157991 Force two-norm initial, final = 4.50218e-05 3.43743e-06 Force max component initial, final = 4.3372e-05 8.18681e-07 Final line search alpha, max atom move = 1 8.18681e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.577 | 39.577 | 39.577 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92447 | 0.92447 | 0.92447 | 0.0 | 2.11 Output | 0.023863 | 0.023863 | 0.023863 | 0.0 | 0.05 Modify | 0.031292 | 0.031292 | 0.031292 | 0.0 | 0.07 Other | | 3.179 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3300915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3300915 -0.0065473302 -0.0065473302 -0.0051942484 0.0016823307 0.00025459144 -0.017519667 -0.0065473302 0 3301000 -0.0065473549 -0.0065473549 -4.646197e-06 1.1970923e-05 -6.2177905e-06 -1.9691724e-05 -0.0065473549 0 3301100 -0.0065473683 -0.0065473683 -4.4718849e-06 -2.7429412e-06 -8.9819244e-06 -1.690789e-06 -0.0065473683 0 3301200 -0.0065473812 -0.0065473812 -4.3550011e-06 -2.7068906e-06 -8.7982296e-06 -1.5598831e-06 -0.0065473812 0 3301300 -0.0065473936 -0.0065473936 -4.2422473e-06 -2.6512452e-06 -8.6309672e-06 -1.4445294e-06 -0.0065473936 0 3301400 -0.0065474056 -0.0065474056 -4.1334292e-06 -2.5970149e-06 -8.4673355e-06 -1.3359374e-06 -0.0065474056 0 3301500 -0.0065474172 -0.0065474172 -4.0283806e-06 -2.5442014e-06 -8.3072123e-06 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-6.7894683e-07 -2.2308691e-06 1.8812733e-07 -0.0065479099 0 3309700 -0.0065479118 -0.0065479118 -8.9526235e-07 -6.703217e-07 -2.2015787e-06 1.8611334e-07 -0.0065479118 0 3309800 -0.0065479138 -0.0065479138 -8.8353641e-07 -6.6185916e-07 -2.1728457e-06 1.8409563e-07 -0.0065479138 0 3309900 -0.0065479157 -0.0065479157 -8.7204555e-07 -6.5355552e-07 -2.1446579e-06 1.8207674e-07 -0.0065479157 0 3310000 -0.0065479176 -0.0065479176 -8.6078376e-07 -6.4540718e-07 -2.1170031e-06 1.80059e-07 -0.0065479176 0 3310100 -0.0065479195 -0.0065479195 -8.4974522e-07 -6.3741063e-07 -2.0898696e-06 1.7804457e-07 -0.0065479195 0 3310200 -0.0065479214 -0.0065479214 -8.3892428e-07 -6.2956245e-07 -2.0632458e-06 1.7603546e-07 -0.0065479214 0 3310300 -0.0065479232 -0.0065479232 -8.2831548e-07 -6.218593e-07 -2.0371206e-06 1.7403349e-07 -0.0065479232 0 3310400 -0.006547925 -0.006547925 -8.1791349e-07 -6.1429791e-07 -2.0114829e-06 1.7204039e-07 -0.006547925 0 3310500 -0.0065479268 -0.0065479268 -8.0771315e-07 -6.0687512e-07 -1.9863221e-06 1.7005773e-07 -0.0065479268 0 3310600 -0.0065479286 -0.0065479286 -7.9770947e-07 -5.9958783e-07 -1.9616275e-06 1.6808695e-07 -0.0065479286 0 3310700 -0.0065479303 -0.0065479303 -7.8789759e-07 -5.9243302e-07 -1.9373891e-06 1.6612935e-07 -0.0065479303 0 3310800 -0.0065479321 -0.0065479321 -7.7827279e-07 -5.8540774e-07 -1.9135968e-06 1.6418616e-07 -0.0065479321 0 3310900 -0.0065479338 -0.0065479338 -7.6883048e-07 -5.7850912e-07 -1.8902408e-06 1.6225849e-07 -0.0065479338 0 3310915 -0.006547934 -0.006547934 -7.674296e-07 -5.7748507e-07 -1.8867745e-06 1.6197075e-07 -0.006547934 0 Loop time of 43.6249 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654733015391 -0.00654793401157 -0.00654793402857 Force two-norm initial, final = 4.80566e-05 4.12273e-06 Force max component initial, final = 4.63593e-05 9.91375e-07 Final line search alpha, max atom move = 1 9.91375e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.303 | 39.303 | 39.303 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1385 | 1.1385 | 1.1385 | 0.0 | 2.61 Output | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.05 Modify | 0.051526 | 0.051526 | 0.051526 | 0.0 | 0.12 Other | | 3.108 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3310915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3310915 -0.0065516892 -0.0065516892 -0.0053999166 0.0014158967 0.0004260764 -0.018041723 -0.0065516892 0 3311000 -0.0065517164 -0.0065517164 -4.6559256e-06 1.2675642e-05 -5.2127578e-06 -2.1430662e-05 -0.0065517164 0 3311100 -0.0065517318 -0.0065517318 -4.4869485e-06 -1.2752782e-06 -9.5327872e-06 -2.6527801e-06 -0.0065517318 0 3311200 -0.0065517467 -0.0065517467 -4.3707505e-06 -1.263688e-06 -9.3487998e-06 -2.4997636e-06 -0.0065517467 0 3311300 -0.0065517611 -0.0065517611 -4.2586859e-06 -1.2347787e-06 -9.1778831e-06 -2.363396e-06 -0.0065517611 0 3311400 -0.0065517751 -0.0065517751 -4.150562e-06 -1.2067889e-06 -9.010532e-06 -2.2343652e-06 -0.0065517751 0 3311500 -0.0065517886 -0.0065517886 -4.0462115e-06 -1.1797191e-06 -8.8466376e-06 -2.112278e-06 -0.0065517886 0 3311600 -0.0065518016 -0.0065518016 -3.9454753e-06 -1.1535312e-06 -8.6861283e-06 -1.9967665e-06 -0.0065518016 0 3311700 -0.0065518142 -0.0065518142 -3.8482018e-06 -1.1281889e-06 -8.5289342e-06 -1.8874824e-06 -0.0065518142 0 3311800 -0.0065518264 -0.0065518264 -3.7542468e-06 -1.1036575e-06 -8.3749868e-06 -1.7840962e-06 -0.0065518264 0 3311900 -0.0065518383 -0.0065518383 -3.6634729e-06 -1.0799041e-06 -8.2242191e-06 -1.6862953e-06 -0.0065518383 0 3312000 -0.0065518498 -0.0065518498 -3.5757491e-06 -1.0568975e-06 -8.0765656e-06 -1.5937842e-06 -0.0065518498 0 3312100 -0.0065518609 -0.0065518609 -3.4909507e-06 -1.0346077e-06 -7.931962e-06 -1.5062825e-06 -0.0065518609 0 3312200 -0.0065518717 -0.0065518717 -3.4089589e-06 -1.0130064e-06 -7.7903454e-06 -1.4235249e-06 -0.0065518717 0 3312300 -0.0065518822 -0.0065518822 -3.3296602e-06 -9.9206644e-07 -7.6516541e-06 -1.3452602e-06 -0.0065518822 0 3312400 -0.0065518923 -0.0065518923 -3.2529467e-06 -9.7176205e-07 -7.5158279e-06 -1.2712501e-06 -0.0065518923 0 3312500 -0.0065519022 -0.0065519022 -3.1787151e-06 -9.520686e-07 -7.3828074e-06 -1.2012692e-06 -0.0065519022 0 3312600 -0.0065519118 -0.0065519118 -3.1068671e-06 -9.3296265e-07 -7.2525347e-06 -1.1351038e-06 -0.0065519118 0 3312700 -0.0065519211 -0.0065519211 -3.0373087e-06 -9.1442178e-07 -7.124953e-06 -1.0725515e-06 -0.0065519211 0 3312800 -0.0065519302 -0.0065519302 -2.9699505e-06 -8.9642464e-07 -7.0000064e-06 -1.0134205e-06 -0.0065519302 0 3312900 -0.006551939 -0.006551939 -2.9047068e-06 -8.7895081e-07 -6.8776405e-06 -9.575291e-07 -0.006551939 0 3313000 -0.0065519476 -0.0065519476 -2.8414959e-06 -8.6198082e-07 -6.7578015e-06 -9.0470525e-07 -0.0065519476 0 3313100 -0.0065519559 -0.0065519559 -2.7802397e-06 -8.4549606e-07 -6.6404371e-06 -8.5478583e-07 -0.0065519559 0 3313200 -0.006551964 -0.006551964 -2.7208636e-06 -8.2947873e-07 -6.5254957e-06 -8.0761635e-07 -0.006551964 0 3313300 -0.0065519719 -0.0065519719 -2.6632963e-06 -8.1391183e-07 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-5.951427e-07 -4.7403711e-06 -2.7800763e-07 -0.0065520861 0 3315200 -0.0065520913 -0.0065520913 -1.8378267e-06 -5.8570614e-07 -4.6644941e-06 -2.6327982e-07 -0.0065520913 0 3315300 -0.0065520963 -0.0065520963 -1.8053578e-06 -5.7649681e-07 -4.5901644e-06 -2.4941235e-07 -0.0065520963 0 3315400 -0.0065521012 -0.0065521012 -1.7737382e-06 -5.6750768e-07 -4.5173487e-06 -2.3635812e-07 -0.0065521012 0 3315500 -0.006552106 -0.006552106 -1.7429397e-06 -5.5873192e-07 -4.4460145e-06 -2.2407252e-07 -0.006552106 0 3315600 -0.0065521108 -0.0065521108 -1.7129354e-06 -5.50163e-07 -4.3761301e-06 -2.1251327e-07 -0.0065521108 0 3315700 -0.0065521154 -0.0065521154 -1.6836997e-06 -5.4179459e-07 -4.3076641e-06 -2.0164032e-07 -0.0065521154 0 3315800 -0.00655212 -0.00655212 -1.6552075e-06 -5.3362067e-07 -4.2405862e-06 -1.914158e-07 -0.00655212 0 3315900 -0.0065521244 -0.0065521244 -1.6274351e-06 -5.2563536e-07 -4.1748662e-06 -1.8180377e-07 -0.0065521244 0 3316000 -0.0065521289 -0.0065521289 -1.6003594e-06 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-1.2104816e-06 -4.0333632e-07 -3.1486681e-06 -7.9440522e-08 -0.0065521968 0 3317900 -0.0065522001 -0.0065522001 -1.1932436e-06 -3.9816912e-07 -3.1047016e-06 -7.6860037e-08 -0.0065522001 0 3318000 -0.0065522033 -0.0065522033 -1.1763846e-06 -3.9310585e-07 -3.0615917e-06 -7.4456294e-08 -0.0065522033 0 3318100 -0.0065522065 -0.0065522065 -1.1598941e-06 -3.8814381e-07 -3.0193199e-06 -7.2218657e-08 -0.0065522065 0 3318200 -0.0065522096 -0.0065522096 -1.1437617e-06 -3.8328034e-07 -2.9778679e-06 -7.0137005e-08 -0.0065522096 0 3318300 -0.0065522127 -0.0065522127 -1.1279775e-06 -3.785129e-07 -2.9372178e-06 -6.8201823e-08 -0.0065522127 0 3318400 -0.0065522158 -0.0065522158 -1.1125318e-06 -3.7383904e-07 -2.8973522e-06 -6.6404123e-08 -0.0065522158 0 3318500 -0.0065522188 -0.0065522188 -1.0974153e-06 -3.6925636e-07 -2.8582541e-06 -6.4735382e-08 -0.0065522188 0 3318600 -0.0065522217 -0.0065522217 -1.0826189e-06 -3.6476253e-07 -2.8199067e-06 -6.3187561e-08 -0.0065522217 0 3318700 -0.0065522247 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-0.0065522495 -0.0065522495 -9.5047971e-07 -3.242499e-07 -2.4743067e-06 -5.2882562e-08 -0.0065522495 0 3319700 -0.0065522521 -0.0065522521 -9.3868739e-07 -3.2059934e-07 -2.4432162e-06 -5.2246604e-08 -0.0065522521 0 3319800 -0.0065522546 -0.0065522546 -9.2712719e-07 -3.1701473e-07 -2.4127029e-06 -5.1663963e-08 -0.0065522546 0 3319900 -0.0065522572 -0.0065522572 -9.1579322e-07 -3.1349453e-07 -2.3827542e-06 -5.1130885e-08 -0.0065522572 0 3320000 -0.0065522597 -0.0065522597 -9.0467968e-07 -3.1003718e-07 -2.3533581e-06 -5.0643777e-08 -0.0065522597 0 3320100 -0.0065522622 -0.0065522622 -8.9378105e-07 -3.0664125e-07 -2.3245025e-06 -5.019934e-08 -0.0065522622 0 3320200 -0.0065522646 -0.0065522646 -8.8309187e-07 -3.0330527e-07 -2.296176e-06 -4.9794394e-08 -0.0065522646 0 3320300 -0.0065522671 -0.0065522671 -8.7260693e-07 -3.0002784e-07 -2.268367e-06 -4.9426e-08 -0.0065522671 0 3320400 -0.0065522695 -0.0065522695 -8.6232114e-07 -2.9680765e-07 -2.2410644e-06 -4.9091367e-08 -0.0065522695 0 3320500 -0.0065522718 -0.0065522718 -8.5222956e-07 -2.9364334e-07 -2.2142575e-06 -4.8787871e-08 -0.0065522718 0 3320600 -0.0065522742 -0.0065522742 -8.4232741e-07 -2.9053365e-07 -2.1879355e-06 -4.8513049e-08 -0.0065522742 0 3320700 -0.0065522765 -0.0065522765 -8.3261002e-07 -2.8747734e-07 -2.1620881e-06 -4.826459e-08 -0.0065522765 0 3320800 -0.0065522788 -0.0065522788 -8.230729e-07 -2.8447317e-07 -2.1367052e-06 -4.8040311e-08 -0.0065522788 0 3320900 -0.0065522811 -0.0065522811 -8.1371165e-07 -2.8151998e-07 -2.1117768e-06 -4.7838189e-08 -0.0065522811 0 3320915 -0.0065522814 -0.0065522814 -8.1232237e-07 -2.8108133e-07 -2.1080761e-06 -4.7809662e-08 -0.0065522814 0 Loop time of 43.6202 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655168915055 -0.00655228140441 -0.00655228142704 Force two-norm initial, final = 4.95301e-05 4.75641e-06 Force max component initial, final = 4.77181e-05 1.13722e-06 Final line search alpha, max atom move = 1 1.13722e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.483 | 39.483 | 39.483 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98275 | 0.98275 | 0.98275 | 0.0 | 2.25 Output | 0.039982 | 0.039982 | 0.039982 | 0.0 | 0.09 Modify | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.07 Other | | 3.083 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3320915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3320915 -0.0065561775 -0.0065561775 -0.0055235738 0.00081416248 0.00044304836 -0.017827932 -0.0065561775 0 3321000 -0.0065562051 -0.0065562051 -4.3623118e-06 1.2347225e-05 -3.5016446e-06 -2.1932515e-05 -0.0065562051 0 3321100 -0.0065562216 -0.0065562216 -4.2083894e-06 3.3842854e-07 -9.5886751e-06 -3.3749216e-06 -0.0065562216 0 3321200 -0.0065563535 -0.0065563535 -4.1554505e-06 2.0511314e-06 -9.828739e-06 -4.6887438e-06 -0.0065563535 0 3321300 -0.0065563691 -0.0065563691 -4.0205137e-06 3.3291387e-07 -9.2944051e-06 -3.1000498e-06 -0.0065563691 0 3321400 -0.0065563842 -0.0065563842 -3.9194888e-06 3.3039617e-07 -9.1274219e-06 -2.9614408e-06 -0.0065563842 0 3321500 -0.0065565147 -0.0065565147 -8.3094042e-06 1.4056907e-05 -1.1269007e-05 -2.7716113e-05 -0.0065565147 0 3321600 -0.0065565291 -0.0065565291 -3.7520658e-06 3.6037707e-07 -8.8721185e-06 -2.7444558e-06 -0.0065565291 0 3321700 -0.006556543 -0.006556543 -3.6607853e-06 3.3194487e-07 -8.6990802e-06 -2.6152205e-06 -0.006556543 0 3321800 -0.0065565565 -0.0065565565 -3.5726713e-06 3.3118186e-07 -8.5469989e-06 -2.502197e-06 -0.0065565565 0 3321900 -0.0065565696 -0.0065565696 -3.4875691e-06 3.3017066e-07 -8.398037e-06 -2.3948408e-06 -0.0065565696 0 3322000 -0.0065565823 -0.0065565823 -3.4053537e-06 3.2886934e-07 -8.2520735e-06 -2.2928568e-06 -0.0065565823 0 3322100 -0.0065565946 -0.0065565946 -3.3259062e-06 3.2730063e-07 -8.1090485e-06 -2.1959708e-06 -0.0065565946 0 3322200 -0.0065566067 -0.0065566067 -3.2491135e-06 3.2548603e-07 -7.9689031e-06 -2.1039234e-06 -0.0065566067 0 3322300 -0.0065566183 -0.0065566183 -3.1748673e-06 3.2344577e-07 -7.8315797e-06 -2.0164679e-06 -0.0065566183 0 3322400 -0.0065566297 -0.0065566297 -3.1030646e-06 3.2119881e-07 -7.6970218e-06 -1.9333708e-06 -0.0065566297 0 3322500 -0.0065566407 -0.0065566407 -3.0336071e-06 3.1876297e-07 -7.565174e-06 -1.8544104e-06 -0.0065566407 0 3322600 -0.0065566515 -0.0065566515 -2.9664011e-06 3.1615499e-07 -7.4359821e-06 -1.7793761e-06 -0.0065566515 0 3322700 -0.006556662 -0.006556662 -2.9013569e-06 3.1339055e-07 -7.3093926e-06 -1.7080686e-06 -0.006556662 0 3322800 -0.0065566722 -0.0065566722 -2.8383891e-06 3.1048435e-07 -7.1853533e-06 -1.6402984e-06 -0.0065566722 0 3322900 -0.0065566821 -0.0065566821 -2.7774162e-06 3.0745019e-07 -7.0638129e-06 -1.5758859e-06 -0.0065566821 0 3323000 -0.0065566918 -0.0065566918 -2.7183602e-06 3.0430102e-07 -6.944721e-06 -1.5146606e-06 -0.0065566918 0 3323100 -0.0065567013 -0.0065567013 -2.6611467e-06 3.0104893e-07 -6.8280283e-06 -1.4564608e-06 -0.0065567013 0 3323200 -0.0065567105 -0.0065567105 -2.6057046e-06 2.9770528e-07 -6.7136862e-06 -1.401133e-06 -0.0065567105 0 3323300 -0.0065567195 -0.0065567195 -2.551966e-06 2.9428065e-07 -6.6016472e-06 -1.3485314e-06 -0.0065567195 0 3323400 -0.0065567283 -0.0065567283 -2.4998658e-06 2.90785e-07 -6.4918647e-06 -1.2985179e-06 -0.0065567283 0 3323500 -0.0065567369 -0.0065567369 -2.4493421e-06 2.872276e-07 -6.3842928e-06 -1.2509612e-06 -0.0065567369 0 3323600 -0.0065567453 -0.0065567453 -2.4003354e-06 2.836171e-07 -6.2788866e-06 -1.2057368e-06 -0.0065567453 0 3323700 -0.0065567534 -0.0065567534 -2.352789e-06 2.7996163e-07 -6.175602e-06 -1.1627266e-06 -0.0065567534 0 3323800 -0.0065567615 -0.0065567615 -2.3066485e-06 2.7626871e-07 -6.0743957e-06 -1.1218184e-06 -0.0065567615 0 3323900 -0.0065567693 -0.0065567693 -2.2618619e-06 2.7254541e-07 -5.9752253e-06 -1.0829058e-06 -0.0065567693 0 3324000 -0.0065567769 -0.0065567769 -2.2183795e-06 2.6879826e-07 -5.878049e-06 -1.0458877e-06 -0.0065567769 0 3324100 -0.0065567844 -0.0065567844 -2.1761537e-06 2.650334e-07 -5.7828262e-06 -1.0106682e-06 -0.0065567844 0 3324200 -0.0065567918 -0.0065567918 -2.1351388e-06 2.6125647e-07 -5.6895165e-06 -9.7715633e-07 -0.0065567918 0 3324300 -0.006556799 -0.006556799 -2.0952912e-06 2.5747279e-07 -5.5980807e-06 -9.452656e-07 -0.006556799 0 3324400 -0.006556806 -0.006556806 -2.056569e-06 2.5368723e-07 -5.5084802e-06 -9.1491403e-07 -0.006556806 0 3324500 -0.0065568129 -0.0065568129 -2.0189322e-06 2.4990432e-07 -5.4206771e-06 -8.8602376e-07 -0.0065568129 0 3324600 -0.0065568197 -0.0065568197 -1.9823423e-06 2.461283e-07 -5.3346343e-06 -8.5852088e-07 -0.0065568197 0 3324700 -0.0065568263 -0.0065568263 -1.9467625e-06 2.4236302e-07 -5.2503153e-06 -8.3233523e-07 -0.0065568263 0 3324800 -0.0065568328 -0.0065568328 -1.9121575e-06 2.3861208e-07 -5.1676845e-06 -8.0740021e-07 -0.0065568328 0 3324900 -0.0065568391 -0.0065568391 -1.8784935e-06 2.348788e-07 -5.0867067e-06 -7.8365261e-07 -0.0065568391 0 3325000 -0.0065568454 -0.0065568454 -1.8457379e-06 2.3116621e-07 -5.0073476e-06 -7.6103239e-07 -0.0065568454 0 3325100 -0.0065568515 -0.0065568515 -1.8138597e-06 2.2747711e-07 -4.9295735e-06 -7.394826e-07 -0.0065568515 0 3325200 -0.0065568576 -0.0065568576 -1.7828288e-06 2.2381405e-07 -4.8533514e-06 -7.1894913e-07 -0.0065568576 0 3325300 -0.0065568635 -0.0065568635 -1.7526167e-06 2.2017942e-07 -4.7786488e-06 -6.9938063e-07 -0.0065568635 0 3325400 -0.0065568693 -0.0065568693 -1.7231957e-06 2.1657531e-07 -4.7054339e-06 -6.8072837e-07 -0.0065568693 0 3325500 -0.006556875 -0.006556875 -1.6945394e-06 2.1300369e-07 -4.6336757e-06 -6.6294604e-07 -0.006556875 0 3325600 -0.0065568806 -0.0065568806 -1.6666224e-06 2.0946631e-07 -4.5633437e-06 -6.4598976e-07 -0.0065568806 0 3325700 -0.0065568861 -0.0065568861 -1.6394203e-06 2.0596477e-07 -4.4944078e-06 -6.2981779e-07 -0.0065568861 0 3325800 -0.0065568915 -0.0065568915 -1.6129096e-06 2.0250053e-07 -4.4268387e-06 -6.1439052e-07 -0.0065568915 0 3325900 -0.0065568969 -0.0065568969 -1.5870678e-06 1.9907484e-07 -4.3606077e-06 -5.9967037e-07 -0.0065568969 0 3326000 -0.0065569021 -0.0065569021 -1.5618732e-06 1.9568886e-07 -4.2956867e-06 -5.8562166e-07 -0.0065569021 0 3326100 -0.0065569073 -0.0065569073 -1.537305e-06 1.9234359e-07 -4.2320479e-06 -5.7221051e-07 -0.0065569073 0 3326200 -0.0065569124 -0.0065569124 -1.5133431e-06 1.8903996e-07 -4.1696645e-06 -5.5940474e-07 -0.0065569124 0 3326300 -0.0065569174 -0.0065569174 -1.4899683e-06 1.857787e-07 -4.1085097e-06 -5.4717383e-07 -0.0065569174 0 3326400 -0.0065569223 -0.0065569223 -1.467162e-06 1.8256052e-07 -4.0485578e-06 -5.3548879e-07 -0.0065569223 0 3326500 -0.0065569271 -0.0065569271 -1.4449064e-06 1.7938596e-07 -3.9897832e-06 -5.2432208e-07 -0.0065569271 0 3326600 -0.0065569319 -0.0065569319 -1.4231843e-06 1.762555e-07 -3.9321609e-06 -5.136476e-07 -0.0065569319 0 3326700 -0.0065569366 -0.0065569366 -1.4019792e-06 1.7316954e-07 -3.8756667e-06 -5.0344051e-07 -0.0065569366 0 3326800 -0.0065569412 -0.0065569412 -1.3812751e-06 1.7012837e-07 -3.8202765e-06 -4.9367729e-07 -0.0065569412 0 3326900 -0.0065569458 -0.0065569458 -1.3610568e-06 1.6713224e-07 -3.765967e-06 -4.8433558e-07 -0.0065569458 0 3327000 -0.0065569503 -0.0065569503 -1.3413093e-06 1.6418129e-07 -3.7127152e-06 -4.7539415e-07 -0.0065569503 0 3327100 -0.0065569548 -0.0065569548 -1.3220186e-06 1.6127563e-07 -3.6604986e-06 -4.6683287e-07 -0.0065569548 0 3327200 -0.0065569591 -0.0065569591 -1.3031708e-06 1.5841528e-07 -3.6092952e-06 -4.586326e-07 -0.0065569591 0 3327300 -0.0065569635 -0.0065569635 -1.2847528e-06 1.5560025e-07 -3.5590835e-06 -4.5077518e-07 -0.0065569635 0 3327400 -0.0065569677 -0.0065569677 -1.2667518e-06 1.5283042e-07 -3.5098424e-06 -4.4324338e-07 -0.0065569677 0 3327500 -0.0065569719 -0.0065569719 -1.2491555e-06 1.501057e-07 -3.4615512e-06 -4.3602085e-07 -0.0065569719 0 3327600 -0.0065569761 -0.0065569761 -1.231952e-06 1.474259e-07 -3.4141897e-06 -4.2909206e-07 -0.0065569761 0 3327700 -0.0065569802 -0.0065569802 -1.2151299e-06 1.4479083e-07 -3.3677382e-06 -4.2244222e-07 -0.0065569802 0 3327800 -0.0065569842 -0.0065569842 -1.1986781e-06 1.4220024e-07 -3.3221771e-06 -4.160574e-07 -0.0065569842 0 3327900 -0.0065569882 -0.0065569882 -1.182586e-06 1.3965384e-07 -3.2774877e-06 -4.0992427e-07 -0.0065569882 0 3328000 -0.0065569921 -0.0065569921 -1.1668434e-06 1.3715132e-07 -3.2336512e-06 -4.0403023e-07 -0.0065569921 0 3328100 -0.006556996 -0.006556996 -1.1514402e-06 1.3469234e-07 -3.1906495e-06 -3.9836332e-07 -0.006556996 0 3328200 -0.0065569999 -0.0065569999 -1.1363668e-06 1.3227652e-07 -3.1484649e-06 -3.9291217e-07 -0.0065569999 0 3328300 -0.0065571195 -0.0065571195 -1.2748725e-06 7.0418741e-06 -7.1665231e-06 -3.6999686e-06 -0.0065571195 0 3328400 -0.0065572393 -0.0065572393 -1.1464667e-06 1.9479778e-06 -4.3763105e-06 -1.0110675e-06 -0.0065572393 0 3328500 -0.0065572431 -0.0065572431 -1.1251258e-06 1.4297217e-07 -3.1249956e-06 -3.9335392e-07 -0.0065572431 0 3328600 -0.0065572469 -0.0065572469 -1.110758e-06 1.3627987e-07 -3.08076e-06 -3.8779391e-07 -0.0065572469 0 3328700 -0.0065572507 -0.0065572507 -1.0966909e-06 1.3395122e-07 -3.041188e-06 -3.8283582e-07 -0.0065572507 0 3328800 -0.0065572544 -0.0065572544 -1.0829138e-06 1.3167508e-07 -3.0023632e-06 -3.7805344e-07 -0.0065572544 0 3328900 -0.006557258 -0.006557258 -1.0694191e-06 1.2943956e-07 -2.9642591e-06 -3.7343767e-07 -0.006557258 0 3329000 -0.0065572617 -0.0065572617 -1.0561989e-06 1.2724414e-07 -2.9268605e-06 -3.689804e-07 -0.0065572617 0 3329100 -0.0065572652 -0.0065572652 -1.0432461e-06 1.2508834e-07 -2.8901527e-06 -3.6467391e-07 -0.0065572652 0 3329200 -0.0065572688 -0.0065572688 -1.0305534e-06 1.2297165e-07 -2.854121e-06 -3.605109e-07 -0.0065572688 0 3329300 -0.0065572723 -0.0065572723 -1.018114e-06 1.2089359e-07 -2.8187512e-06 -3.5648441e-07 -0.0065572723 0 3329400 -0.0065572758 -0.0065572758 -1.0059212e-06 1.1885364e-07 -2.7840293e-06 -3.5258786e-07 -0.0065572758 0 3329500 -0.0065572792 -0.0065572792 -9.9396851e-07 1.1685127e-07 -2.7499418e-06 -3.4881496e-07 -0.0065572792 0 3329600 -0.0065572826 -0.0065572826 -9.8224971e-07 1.1488597e-07 -2.7164754e-06 -3.4515975e-07 -0.0065572826 0 3329700 -0.0065572859 -0.0065572859 -9.7075874e-07 1.129572e-07 -2.6836168e-06 -3.416166e-07 -0.0065572859 0 3329800 -0.0065572893 -0.0065572893 -9.5948971e-07 1.1106443e-07 -2.6513535e-06 -3.381801e-07 -0.0065572893 0 3329900 -0.0065572925 -0.0065572925 -9.4843695e-07 1.0920713e-07 -2.6196728e-06 -3.3484519e-07 -0.0065572925 0 3330000 -0.0065572958 -0.0065572958 -9.3759493e-07 1.0738476e-07 -2.5885626e-06 -3.3160699e-07 -0.0065572958 0 3330100 -0.006557299 -0.006557299 -9.2695833e-07 1.0559677e-07 -2.5580108e-06 -3.2846091e-07 -0.006557299 0 3330200 -0.0065573022 -0.0065573022 -9.1652196e-07 1.0384263e-07 -2.5280059e-06 -3.2540259e-07 -0.0065573022 0 3330300 -0.0065573053 -0.0065573053 -9.0628081e-07 1.021218e-07 -2.4985363e-06 -3.2242787e-07 -0.0065573053 0 3330400 -0.0065573085 -0.0065573085 -8.9622999e-07 1.0043374e-07 -2.4695909e-06 -3.1953279e-07 -0.0065573085 0 3330500 -0.0065573116 -0.0065573116 -8.8636481e-07 9.8777904e-08 -2.4411587e-06 -3.1671365e-07 -0.0065573116 0 3330600 -0.0065573146 -0.0065573146 -8.7668067e-07 9.7153769e-08 -2.4132289e-06 -3.1396689e-07 -0.0065573146 0 3330700 -0.0065573177 -0.0065573177 -8.6717313e-07 9.5560794e-08 -2.3857911e-06 -3.1128909e-07 -0.0065573177 0 3330800 -0.0065573207 -0.0065573207 -8.578379e-07 9.3998452e-08 -2.3588351e-06 -3.0867708e-07 -0.0065573207 0 3330900 -0.0065573236 -0.0065573236 -8.4867077e-07 9.2466212e-08 -2.3323507e-06 -3.0612781e-07 -0.0065573236 0 3330915 -0.0065573241 -0.0065573241 -8.4730994e-07 9.2238948e-08 -2.3284181e-06 -3.0575064e-07 -0.0065573241 0 Loop time of 43.4987 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655617748451 -0.0065573240434 -0.00655732407295 Force two-norm initial, final = 4.89756e-05 5.43603e-06 Force max component initial, final = 4.71302e-05 1.28957e-06 Final line search alpha, max atom move = 1 1.28957e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9411 | 0.9411 | 0.9411 | 0.0 | 2.16 Output | 0.023853 | 0.023853 | 0.023853 | 0.0 | 0.05 Modify | 0.031134 | 0.031134 | 0.031134 | 0.0 | 0.07 Other | | 2.901 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3330915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3330915 -0.0065608092 -0.0065608092 -0.0048448915 0.00015167163 0.0012684795 -0.015954826 -0.0065608092 0 3331000 -0.0065610662 -0.0065610662 -3.7836712e-06 1.0189163e-05 -3.48326e-07 -2.1191851e-05 -0.0065610662 0 3331100 -0.0065610825 -0.0065610825 -3.6545132e-06 1.753694e-06 -9.0488553e-06 -3.6683784e-06 -0.0065610825 0 3331200 -0.0065610982 -0.0065610982 -3.5622212e-06 1.7261272e-06 -8.8942875e-06 -3.5185032e-06 -0.0065610982 0 3331300 -0.0065611135 -0.0065611135 -3.4732831e-06 1.7032291e-06 -8.739294e-06 -3.3837845e-06 -0.0065611135 0 3331400 -0.0065611283 -0.0065611283 -3.38755e-06 1.6803489e-06 -8.5874271e-06 -3.2555717e-06 -0.0065611283 0 3331500 -0.0065611428 -0.0065611428 -3.3048833e-06 1.6575065e-06 -8.4386235e-06 -3.133533e-06 -0.0065611428 0 3331600 -0.0065611568 -0.0065611568 -3.2251515e-06 1.6347239e-06 -8.292821e-06 -3.0173573e-06 -0.0065611568 0 3331700 -0.0065611704 -0.0065611704 -3.148229e-06 1.6120216e-06 -8.1499589e-06 -2.9067499e-06 -0.0065611704 0 3331800 -0.0065611836 -0.0065611836 -3.0739966e-06 1.5894186e-06 -8.0099776e-06 -2.8014308e-06 -0.0065611836 0 3331900 -0.0065611965 -0.0065611965 -3.0023404e-06 1.5669323e-06 -7.8728188e-06 -2.7011347e-06 -0.0065611965 0 3332000 -0.0065612091 -0.0065612091 -2.9331522e-06 1.5445786e-06 -7.7384256e-06 -2.6056096e-06 -0.0065612091 0 3332100 -0.0065612213 -0.0065612213 -2.8663287e-06 1.5223724e-06 -7.6067419e-06 -2.5146167e-06 -0.0065612213 0 3332200 -0.0065612332 -0.0065612332 -2.8017716e-06 1.5003271e-06 -7.4777129e-06 -2.4279291e-06 -0.0065612332 0 3332300 -0.0065612447 -0.0065612447 -2.7393872e-06 1.4784551e-06 -7.3512849e-06 -2.3453317e-06 -0.0065612447 0 3332400 -0.006561256 -0.006561256 -2.679086e-06 1.4567676e-06 -7.2274053e-06 -2.2666203e-06 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-0.0065617321 -7.9738152e-07 4.3998666e-07 -2.2843309e-06 -5.4780026e-07 -0.0065617321 0 3340700 -0.0065617354 -0.0065617354 -7.8957579e-07 4.3456792e-07 -2.2596017e-06 -5.4369361e-07 -0.0065617354 0 3340800 -0.0065617387 -0.0065617387 -7.8190558e-07 4.2924743e-07 -2.235302e-06 -5.3966215e-07 -0.0065617387 0 3340900 -0.006561742 -0.006561742 -7.743676e-07 4.2402324e-07 -2.211423e-06 -5.3570306e-07 -0.006561742 0 3340915 -0.0065617425 -0.0065617425 -7.7324811e-07 4.2324779e-07 -2.2078769e-06 -5.3511527e-07 -0.0065617425 0 Loop time of 43.5656 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656080922594 -0.00656174247213 -0.00656174250472 Force two-norm initial, final = 4.42045e-05 5.70799e-06 Force max component initial, final = 4.21565e-05 1.32158e-06 Final line search alpha, max atom move = 1 1.32158e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.108 | 39.108 | 39.108 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99414 | 0.99414 | 0.99414 | 0.0 | 2.28 Output | 0.044085 | 0.044085 | 0.044085 | 0.0 | 0.10 Modify | 0.067848 | 0.067848 | 0.067848 | 0.0 | 0.16 Other | | 3.352 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3340915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3340915 -0.0065649687 -0.0065649687 -0.0044441136 -0.00072784282 0.0014435709 -0.014048069 -0.0065649687 0 3341000 -0.0065649888 -0.0065649888 -2.8471458e-06 4.0154335e-06 5.3162753e-06 -1.7873146e-05 -0.0065649888 0 3341100 -0.0065650023 -0.0065650023 -2.7574113e-06 2.4154369e-06 -7.4579138e-06 -3.2297572e-06 -0.0065650023 0 3341200 -0.0065650154 -0.0065650154 -2.6899579e-06 2.3898493e-06 -7.3447545e-06 -3.1149684e-06 -0.0065650154 0 3341300 -0.0065650282 -0.0065650282 -2.6249861e-06 2.3534878e-06 -7.2165875e-06 -3.0118588e-06 -0.0065650282 0 3341400 -0.0065650407 -0.0065650407 -2.562396e-06 2.3174755e-06 -7.0910557e-06 -2.9136077e-06 -0.0065650407 0 3341500 -0.0065650528 -0.0065650528 -2.5020825e-06 2.2818618e-06 -6.9681416e-06 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-0.006565554 0 3349700 -0.0065655576 -0.0065655576 -7.3630981e-07 6.7972138e-07 -2.1504634e-06 -7.3818738e-07 -0.0065655576 0 3349800 -0.0065655612 -0.0065655612 -7.2946691e-07 6.7143338e-07 -2.1269847e-06 -7.3284942e-07 -0.0065655612 0 3349900 -0.0065655648 -0.0065655648 -7.2274425e-07 6.6329757e-07 -2.1039241e-06 -7.2760625e-07 -0.0065655648 0 3350000 -0.0065655683 -0.0065655683 -7.1613877e-07 6.5531087e-07 -2.0812726e-06 -7.2245454e-07 -0.0065655683 0 3350100 -0.0065655718 -0.0065655718 -7.0964753e-07 6.474702e-07 -2.0590217e-06 -7.1739112e-07 -0.0065655718 0 3350200 -0.0065655752 -0.0065655752 -7.0326765e-07 6.3977258e-07 -2.0371626e-06 -7.1241288e-07 -0.0065655752 0 3350300 -0.0065655787 -0.0065655787 -6.9699635e-07 6.3221508e-07 -2.0156872e-06 -7.0751696e-07 -0.0065655787 0 3350400 -0.0065655821 -0.0065655821 -6.9083095e-07 6.2479483e-07 -1.9945872e-06 -7.0270053e-07 -0.0065655821 0 3350500 -0.0065655854 -0.0065655854 -6.8476886e-07 6.1750901e-07 -1.9738546e-06 -6.9796097e-07 -0.0065655854 0 3350600 -0.0065655888 -0.0065655888 -6.7880753e-07 6.1035486e-07 -1.9534818e-06 -6.932957e-07 -0.0065655888 0 3350700 -0.0065655921 -0.0065655921 -6.7294454e-07 6.0332966e-07 -1.933461e-06 -6.8870232e-07 -0.0065655921 0 3350800 -0.0065655954 -0.0065655954 -6.6717751e-07 5.9643078e-07 -1.9137848e-06 -6.841785e-07 -0.0065655954 0 3350900 -0.0065655987 -0.0065655987 -6.6150415e-07 5.896556e-07 -1.894446e-06 -6.7972202e-07 -0.0065655987 0 3350915 -0.0065655992 -0.0065655992 -6.6066107e-07 5.8864985e-07 -1.8915739e-06 -6.7905921e-07 -0.0065655992 0 Loop time of 43.5907 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656496870948 -0.00656559917744 -0.00656559921011 Force two-norm initial, final = 3.91757e-05 5.71534e-06 Force max component initial, final = 3.7102e-05 1.28413e-06 Final line search alpha, max atom move = 1 1.28413e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.608 | 39.608 | 39.608 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0889 | 1.0889 | 1.0889 | 0.0 | 2.50 Output | 0.023689 | 0.023689 | 0.023689 | 0.0 | 0.05 Modify | 0.010655 | 0.010655 | 0.010655 | 0.0 | 0.02 Other | | 2.859 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3350915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3350915 -0.0065680057 -0.0065680057 -0.0032863652 -0.0017579138 0.0021519735 -0.010253155 -0.0065680057 0 3351000 -0.0065680186 -0.0065680186 -1.8313576e-06 -4.5870962e-06 1.1853453e-05 -1.276043e-05 -0.0065680186 0 3351100 -0.006568028 -0.006568028 -1.7827174e-06 2.0630882e-06 -5.1400679e-06 -2.2711725e-06 -0.006568028 0 3351200 -0.0065680372 -0.0065680372 -1.7430146e-06 2.0583529e-06 -5.0830632e-06 -2.2043334e-06 -0.0065680372 0 3351300 -0.0065680461 -0.0065680461 -1.704751e-06 2.0245103e-06 -4.9942346e-06 -2.1445288e-06 -0.0065680461 0 3351400 -0.0065680549 -0.0065680549 -1.6678864e-06 1.9911057e-06 -4.9072756e-06 -2.0874892e-06 -0.0065680549 0 3351500 -0.0065680634 -0.0065680634 -1.632358e-06 1.9582255e-06 -4.8222262e-06 -2.0330733e-06 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-0.0065684871 -0.0065684871 -5.3180014e-07 5.2910766e-07 -1.4279093e-06 -6.965988e-07 -0.0065684871 0 3360700 -0.00656849 -0.00656849 -5.2793689e-07 5.2338535e-07 -1.4144876e-06 -6.9270841e-07 -0.00656849 0 3360800 -0.0065684929 -0.0065684929 -5.2413062e-07 5.1776593e-07 -1.401293e-06 -6.8886473e-07 -0.0065684929 0 3360900 -0.0065684959 -0.0065684959 -5.2038002e-07 5.122472e-07 -1.3883207e-06 -6.8506655e-07 -0.0065684959 0 3360915 -0.0065684963 -0.0065684963 -5.1982215e-07 5.1142794e-07 -1.3863937e-06 -6.8450068e-07 -0.0065684963 0 Loop time of 43.8453 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656800574347 -0.00656849625999 -0.00656849628902 Force two-norm initial, final = 2.97215e-05 5.38789e-06 Force max component initial, final = 2.70694e-05 1.15542e-06 Final line search alpha, max atom move = 1 1.15542e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99597 | 0.99597 | 0.99597 | 0.0 | 2.27 Output | 0.023735 | 0.023735 | 0.023735 | 0.0 | 0.05 Modify | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.07 Other | | 3.432 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3360915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3360915 -0.0065698008 -0.0065698008 -0.0017885672 -0.0028207266 0.0029145919 -0.005459567 -0.0065698008 0 3361000 -0.0065698074 -0.0065698074 -9.5129153e-07 -1.4940931e-05 1.8538266e-05 -6.4512099e-06 -0.0065698074 0 3361100 -0.0065698125 -0.0065698125 -9.3979765e-07 9.510624e-07 -2.5918235e-06 -1.1786318e-06 -0.0065698125 0 3361200 -0.0065698175 -0.0065698175 -9.2398197e-07 9.8338901e-07 -2.5986441e-06 -1.1566908e-06 -0.0065698175 0 3361300 -0.0065698224 -0.0065698224 -9.0866064e-07 9.6628922e-07 -2.5553162e-06 -1.1369549e-06 -0.0065698224 0 3361400 -0.0065698272 -0.0065698272 -8.9385037e-07 9.4938582e-07 -2.5128552e-06 -1.1180817e-06 -0.0065698272 0 3361500 -0.006569832 -0.006569832 -8.7952891e-07 9.3281357e-07 -2.4713722e-06 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-7.1208502e-07 -0.0065699973 0 3366100 -0.0065700002 -0.0065700002 -5.1848616e-07 4.4642385e-07 -1.2940614e-06 -7.0782091e-07 -0.0065700002 0 3366200 -0.0065700032 -0.0065700032 -5.1419237e-07 4.4021809e-07 -1.2791602e-06 -7.03635e-07 -0.0065700032 0 3366300 -0.0065700061 -0.0065700061 -5.0997953e-07 4.341401e-07 -1.2645546e-06 -6.9952406e-07 -0.0065700061 0 3366400 -0.006570009 -0.006570009 -5.0584522e-07 4.2818701e-07 -1.2502377e-06 -6.9548501e-07 -0.006570009 0 3366500 -0.0065700119 -0.0065700119 -5.0178713e-07 4.2235602e-07 -1.2362025e-06 -6.9151496e-07 -0.0065700119 0 3366600 -0.0065700148 -0.0065700148 -4.9780303e-07 4.166444e-07 -1.2224423e-06 -6.8761115e-07 -0.0065700148 0 3366700 -0.0065700176 -0.0065700176 -4.9389076e-07 4.1104946e-07 -1.2089507e-06 -6.8377098e-07 -0.0065700176 0 3366800 -0.0065700205 -0.0065700205 -4.9004824e-07 4.0556858e-07 -1.1957214e-06 -6.7999195e-07 -0.0065700205 0 3366900 -0.0065700233 -0.0065700233 -4.8627351e-07 4.0019918e-07 -1.182748e-06 -6.7627172e-07 -0.0065700233 0 3367000 -0.0065700261 -0.0065700261 -4.8256463e-07 3.9493877e-07 -1.1700246e-06 -6.7260804e-07 -0.0065700261 0 3367100 -0.0065700288 -0.0065700288 -4.7891976e-07 3.8978487e-07 -1.1575453e-06 -6.689988e-07 -0.0065700288 0 3367200 -0.0065700316 -0.0065700316 -4.7533712e-07 3.8473509e-07 -1.1453044e-06 -6.6544199e-07 -0.0065700316 0 3367300 -0.0065700343 -0.0065700343 -4.7181499e-07 3.7978707e-07 -1.1332963e-06 -6.6193569e-07 -0.0065700343 0 3367400 -0.0065700371 -0.0065700371 -4.6835172e-07 3.7493851e-07 -1.1215156e-06 -6.584781e-07 -0.0065700371 0 3367500 -0.0065700398 -0.0065700398 -4.6494571e-07 3.7018717e-07 -1.1099568e-06 -6.5506749e-07 -0.0065700398 0 3367600 -0.0065700425 -0.0065700425 -4.6159544e-07 3.6553083e-07 -1.0986149e-06 -6.517022e-07 -0.0065700425 0 3367700 -0.0065700452 -0.0065700452 -4.582994e-07 3.6096736e-07 -1.0874849e-06 -6.4838069e-07 -0.0065700452 0 3367800 -0.0065700478 -0.0065700478 -4.5505618e-07 3.5649465e-07 -1.0765617e-06 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-6.1728101e-07 -0.0065700711 0 3368800 -0.0065700736 -0.0065700736 -4.2524689e-07 3.1632938e-07 -9.777124e-07 -6.1435764e-07 -0.0065700736 0 3368900 -0.0065700761 -0.0065700761 -4.2250301e-07 3.1272913e-07 -9.6877383e-07 -6.1146434e-07 -0.0065700761 0 3369000 -0.0065700786 -0.0065700786 -4.1979813e-07 3.0919785e-07 -9.5999195e-07 -6.0860029e-07 -0.0065700786 0 3369100 -0.0065700811 -0.0065700811 -4.1713132e-07 3.0573398e-07 -9.5136324e-07 -6.057647e-07 -0.0065700811 0 3369200 -0.0065700835 -0.0065700835 -4.1450168e-07 3.0233599e-07 -9.4288421e-07 -6.0295682e-07 -0.0065700835 0 3369300 -0.006570086 -0.006570086 -4.1190836e-07 2.9900241e-07 -9.3455154e-07 -6.0017596e-07 -0.006570086 0 3369400 -0.0065700884 -0.0065700884 -4.0935052e-07 2.9573178e-07 -9.2636192e-07 -5.974214e-07 -0.0065700884 0 3369500 -0.0065700908 -0.0065700908 -4.0682734e-07 2.9252268e-07 -9.1831218e-07 -5.9469253e-07 -0.0065700908 0 3369600 -0.0065700933 -0.0065700933 -4.0433805e-07 2.8937374e-07 -9.1039918e-07 -5.919887e-07 -0.0065700933 0 3369700 -0.0065700957 -0.0065700957 -4.0188187e-07 2.862836e-07 -9.0261988e-07 -5.8930933e-07 -0.0065700957 0 3369800 -0.006570098 -0.006570098 -3.9945808e-07 2.8325094e-07 -8.9497132e-07 -5.8665384e-07 -0.006570098 0 3369900 -0.0065701004 -0.0065701004 -3.9706594e-07 2.8027448e-07 -8.874506e-07 -5.8402171e-07 -0.0065701004 0 3370000 -0.0065701028 -0.0065701028 -3.9470478e-07 2.7735298e-07 -8.8005492e-07 -5.8141241e-07 -0.0065701028 0 3370100 -0.0065701051 -0.0065701051 -3.9237392e-07 2.7448517e-07 -8.7278151e-07 -5.7882541e-07 -0.0065701051 0 3370200 -0.0065701075 -0.0065701075 -3.900727e-07 2.7166988e-07 -8.6562768e-07 -5.7626029e-07 -0.0065701075 0 3370300 -0.0065701098 -0.0065701098 -3.8780048e-07 2.6890593e-07 -8.5859082e-07 -5.7371656e-07 -0.0065701098 0 3370400 -0.0065701121 -0.0065701121 -3.8555666e-07 2.6619218e-07 -8.5166839e-07 -5.7119377e-07 -0.0065701121 0 3370500 -0.0065701144 -0.0065701144 -3.8334063e-07 2.6352751e-07 -8.4485787e-07 -5.6869154e-07 -0.0065701144 0 3370600 -0.0065701167 -0.0065701167 -3.8115181e-07 2.6091084e-07 -8.3815685e-07 -5.6620943e-07 -0.0065701167 0 3370700 -0.006570119 -0.006570119 -3.7898964e-07 2.583411e-07 -8.3156295e-07 -5.6374706e-07 -0.006570119 0 3370800 -0.0065701212 -0.0065701212 -3.7685357e-07 2.5581725e-07 -8.2507386e-07 -5.6130409e-07 -0.0065701212 0 3370900 -0.0065701235 -0.0065701235 -3.7474306e-07 2.5333828e-07 -8.1868733e-07 -5.5888014e-07 -0.0065701235 0 3370915 -0.0065701238 -0.0065701238 -3.7442866e-07 2.5297024e-07 -8.1773806e-07 -5.5851816e-07 -0.0065701238 0 Loop time of 43.7328 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656980079902 -0.00657012380026 -0.00657012382275 Force two-norm initial, final = 1.9347e-05 4.7431e-06 Force max component initial, final = 1.441e-05 9.36191e-07 Final line search alpha, max atom move = 1 9.36191e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.434 | 39.434 | 39.434 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82353 | 0.82353 | 0.82353 | 0.0 | 1.88 Output | 0.0034165 | 0.0034165 | 0.0034165 | 0.0 | 0.01 Modify | 0.031197 | 0.031197 | 0.031197 | 0.0 | 0.07 Other | | 3.441 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3370915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3370915 -0.006569962 -0.006569962 0.00020111608 -0.0034815091 0.0037712311 0.00031362625 -0.006569962 0 3371000 -0.0065699655 -0.0065699655 -3.5633247e-07 -2.4434205e-05 2.333656e-05 2.8647644e-08 -0.0065699655 0 3371100 -0.0065699677 -0.0065699677 -3.725268e-07 -3.404274e-08 -5.4632975e-07 -5.372079e-07 -0.0065699677 0 3371200 -0.0065699699 -0.0065699699 -3.703761e-07 3.2481651e-08 -6.0713756e-07 -5.364724e-07 -0.0065699699 0 3371300 -0.0065699721 -0.0065699721 -3.6820579e-07 3.1879223e-08 -6.0213796e-07 -5.3435862e-07 -0.0065699721 0 3371400 -0.0065699743 -0.0065699743 -3.6606475e-07 3.1110437e-08 -5.9704945e-07 -5.3225523e-07 -0.0065699743 0 3371500 -0.0065699764 -0.0065699764 -3.6395242e-07 3.0359776e-08 -5.9205141e-07 -5.3016562e-07 -0.0065699764 0 3371600 -0.0065699786 -0.0065699786 -3.6186811e-07 2.9627295e-08 -5.8714214e-07 -5.2808949e-07 -0.0065699786 0 3371700 -0.0065699807 -0.0065699807 -3.5981117e-07 2.8912539e-08 -5.8231955e-07 -5.260265e-07 -0.0065699807 0 3371800 -0.0065699829 -0.0065699829 -3.5778097e-07 2.8215064e-08 -5.7758156e-07 -5.2397642e-07 -0.0065699829 0 3371900 -0.006569985 -0.006569985 -3.5577686e-07 2.7534469e-08 -5.7292614e-07 -5.2193892e-07 -0.006569985 0 3372000 -0.0065699871 -0.0065699871 -3.5379829e-07 2.6870294e-08 -5.6835137e-07 -5.1991379e-07 -0.0065699871 0 3372100 -0.0065699892 -0.0065699892 -3.5184463e-07 2.6222175e-08 -5.6385531e-07 -5.1790075e-07 -0.0065699892 0 3372200 -0.0065699913 -0.0065699913 -3.4991535e-07 2.5589678e-08 -5.5943613e-07 -5.158996e-07 -0.0065699913 0 3372300 -0.0065699934 -0.0065699934 -3.480099e-07 2.4972428e-08 -5.5509202e-07 -5.1391012e-07 -0.0065699934 0 3372400 -0.0065699955 -0.0065699955 -3.4612776e-07 2.4370059e-08 -5.5082122e-07 -5.1193211e-07 -0.0065699955 0 3372500 -0.0065699975 -0.0065699975 -3.4426841e-07 2.3782175e-08 -5.4662201e-07 -5.0996538e-07 -0.0065699975 0 3372600 -0.0065699996 -0.0065699996 -3.4243136e-07 2.3208434e-08 -5.4249275e-07 -5.0800977e-07 -0.0065699996 0 3372700 -0.0065700017 -0.0065700017 -3.4061614e-07 2.264848e-08 -5.3843179e-07 -5.0606509e-07 -0.0065700017 0 3372800 -0.0065700037 -0.0065700037 -3.3882227e-07 2.2101965e-08 -5.3443757e-07 -5.0413121e-07 -0.0065700037 0 3372900 -0.0065700057 -0.0065700057 -3.3704932e-07 2.1568552e-08 -5.3050856e-07 -5.0220795e-07 -0.0065700057 0 3373000 -0.0065700078 -0.0065700078 -3.3529682e-07 2.1047938e-08 -5.2664324e-07 -5.0029517e-07 -0.0065700078 0 3373100 -0.0065700098 -0.0065700098 -3.3356439e-07 2.0539771e-08 -5.2284016e-07 -4.9839277e-07 -0.0065700098 0 3373200 -0.0065700118 -0.0065700118 -3.3185159e-07 2.0043751e-08 -5.1909792e-07 -4.965006e-07 -0.0065700118 0 3373300 -0.0065700138 -0.0065700138 -3.3015801e-07 1.9559607e-08 -5.154151e-07 -4.9461854e-07 -0.0065700138 0 3373400 -0.0065700158 -0.0065700158 -3.2848329e-07 1.9086998e-08 -5.1179039e-07 -4.9274648e-07 -0.0065700158 0 3373500 -0.0065700177 -0.0065700177 -3.2682704e-07 1.8625661e-08 -5.0822246e-07 -4.9088433e-07 -0.0065700177 0 3373600 -0.0065700197 -0.0065700197 -3.251889e-07 1.8175311e-08 -5.0471004e-07 -4.8903196e-07 -0.0065700197 0 3373700 -0.0065700217 -0.0065700217 -3.235685e-07 1.7735671e-08 -5.0125188e-07 -4.871893e-07 -0.0065700217 0 3373800 -0.0065700236 -0.0065700236 -3.2196551e-07 1.7306479e-08 -4.9784677e-07 -4.8535623e-07 -0.0065700236 0 3373900 -0.0065700256 -0.0065700256 -3.2037958e-07 1.6887477e-08 -4.9449352e-07 -4.8353268e-07 -0.0065700256 0 3374000 -0.0065700275 -0.0065700275 -3.1881038e-07 1.6478404e-08 -4.91191e-07 -4.8171855e-07 -0.0065700275 0 3374100 -0.0065700294 -0.0065700294 -3.1725763e-07 1.6079013e-08 -4.879381e-07 -4.799138e-07 -0.0065700294 0 3374200 -0.0065700313 -0.0065700313 -3.1572097e-07 1.5689073e-08 -4.8473369e-07 -4.781183e-07 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-0.0065702544 0 3380600 -0.0065702559 -0.0065702559 -2.4584496e-07 4.5682886e-09 -3.5978487e-07 -3.8231831e-07 -0.0065702559 0 3380700 -0.0065702574 -0.0065702574 -2.4489846e-07 4.4400989e-09 -3.5811017e-07 -3.810253e-07 -0.0065702574 0 3380800 -0.0065702589 -0.0065702589 -2.439589e-07 4.3146763e-09 -3.5645287e-07 -3.797385e-07 -0.0065702589 0 3380900 -0.0065702605 -0.0065702605 -2.430262e-07 4.1919674e-09 -3.5481268e-07 -3.7845787e-07 -0.0065702605 0 3380915 -0.0065702607 -0.0065702607 -2.4288688e-07 4.1737892e-09 -3.5456812e-07 -3.7826631e-07 -0.0065702607 0 Loop time of 43.7818 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656996199585 -0.00657026066166 -0.00657026067671 Force two-norm initial, final = 1.43675e-05 3.88045e-06 Force max component initial, final = 9.95229e-06 7.49289e-07 Final line search alpha, max atom move = 1 7.49289e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.764 | 39.764 | 39.764 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76342 | 0.76342 | 0.76342 | 0.0 | 1.74 Output | 0.023707 | 0.023707 | 0.023707 | 0.0 | 0.05 Modify | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.24 Other | | 3.126 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3380915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3380915 -0.0065690758 -0.0065690758 0.0015392552 -0.0042584761 0.0041565165 0.0047197252 -0.0065690758 0 3381000 -0.0065690803 -0.0065690803 -7.9062241e-08 -3.0676062e-05 2.6144898e-05 4.2939768e-06 -0.0065690803 0 3381100 -0.0065690821 -0.0065690821 -1.0700404e-07 7.0730321e-08 3.5320103e-07 -7.4494348e-07 -0.0065690821 0 3381200 -0.0065690838 -0.0065690838 -1.0683832e-07 1.4428721e-07 2.6489079e-07 -7.2969296e-07 -0.0065690838 0 3381300 -0.0065690855 -0.0065690855 -1.0672286e-07 1.3815118e-07 2.540286e-07 -7.1234837e-07 -0.0065690855 0 3381400 -0.0065690871 -0.0065690871 -1.0669914e-07 1.3196297e-07 2.4368064e-07 -6.9574103e-07 -0.0065690871 0 3381500 -0.0065690887 -0.0065690887 -1.0675853e-07 1.2593793e-07 2.3362231e-07 -6.7983582e-07 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3390600 -0.0065691903 -0.0065691903 -1.3282976e-07 -6.5514688e-08 -8.2301198e-08 -2.506734e-07 -0.0065691903 0 3390700 -0.0065691912 -0.0065691912 -1.3273858e-07 -6.5871463e-08 -8.2925607e-08 -2.4941868e-07 -0.0065691912 0 3390800 -0.0065691921 -0.0065691921 -1.3264249e-07 -6.6215172e-08 -8.3529026e-08 -2.4818328e-07 -0.0065691921 0 3390900 -0.006569193 -0.006569193 -1.3254165e-07 -6.6546172e-08 -8.4112051e-08 -2.4696671e-07 -0.006569193 0 3390915 -0.0065691931 -0.0065691931 -1.3252611e-07 -6.6594737e-08 -8.4197772e-08 -2.4678581e-07 -0.0065691931 0 Loop time of 43.8938 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656907577808 -0.0065691931235 -0.00656919313252 Force two-norm initial, final = 2.04851e-05 3.00359e-06 Force max component initial, final = 1.24551e-05 5.68097e-07 Final line search alpha, max atom move = 1 5.68097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.824 | 39.824 | 39.824 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9838 | 0.9838 | 0.9838 | 0.0 | 2.24 Output | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.05 Modify | 0.072048 | 0.072048 | 0.072048 | 0.0 | 0.16 Other | | 2.99 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3390915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3390915 -0.0065672067 -0.0065672067 0.0026567167 0.00041607329 -0.00067595345 0.0082300302 -0.0065672067 0 3391000 -0.006567212 -0.006567212 4.0384379e-08 -1.0521115e-07 -6.5322903e-06 6.7586545e-06 -0.006567212 0 3391100 -0.006567215 -0.006567215 2.2901285e-08 6.0736729e-07 1.1143305e-06 -1.6529939e-06 -0.006567215 0 3391200 -0.0065672178 -0.0065672178 2.716012e-08 5.8356891e-07 1.0941804e-06 -1.596269e-06 -0.0065672178 0 3391300 -0.0065672205 -0.0065672205 3.08745e-08 5.6765332e-07 1.0634045e-06 -1.5384343e-06 -0.0065672205 0 3391400 -0.0065672231 -0.0065672231 3.4084189e-08 5.5215007e-07 1.0334568e-06 -1.4833543e-06 -0.0065672231 0 3391500 -0.0065672255 -0.0065672255 3.6829548e-08 5.3702722e-07 1.0043418e-06 -1.4308804e-06 -0.0065672255 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-4.0603176e-08 3.4412051e-08 7.8019393e-08 -2.3424097e-07 -0.006567309 0 3399900 -0.0065673096 -0.0065673096 -4.1225717e-08 3.2753213e-08 7.5037869e-08 -2.3146823e-07 -0.0065673096 0 3400000 -0.0065673101 -0.0065673101 -4.1832642e-08 3.1135364e-08 7.2129552e-08 -2.2876284e-07 -0.0065673101 0 3400100 -0.0065673107 -0.0065673107 -4.2424279e-08 2.9557395e-08 6.9292442e-08 -2.2612268e-07 -0.0065673107 0 3400200 -0.0065673113 -0.0065673113 -4.3000941e-08 2.8018233e-08 6.6524638e-08 -2.2354569e-07 -0.0065673113 0 3400300 -0.0065673118 -0.0065673118 -4.3562939e-08 2.6516857e-08 6.3824264e-08 -2.2102994e-07 -0.0065673118 0 3400400 -0.0065673124 -0.0065673124 -4.4110593e-08 2.5052246e-08 6.1189511e-08 -2.1857354e-07 -0.0065673124 0 3400500 -0.0065673129 -0.0065673129 -4.4644199e-08 2.3623428e-08 5.8618616e-08 -2.1617464e-07 -0.0065673129 0 3400600 -0.0065673135 -0.0065673135 -4.516406e-08 2.2229453e-08 5.6109878e-08 -2.1383151e-07 -0.0065673135 0 3400700 -0.006567314 -0.006567314 -4.5670475e-08 2.0869398e-08 5.3661638e-08 -2.1154246e-07 -0.006567314 0 3400800 -0.0065673146 -0.0065673146 -4.6163746e-08 1.9542355e-08 5.1272272e-08 -2.0930587e-07 -0.0065673146 0 3400900 -0.0065673151 -0.0065673151 -4.6644146e-08 1.8247475e-08 4.8940231e-08 -2.0712015e-07 -0.0065673151 0 3400915 -0.0065673152 -0.0065673152 -4.6715112e-08 1.8055965e-08 4.8595272e-08 -2.0679657e-07 -0.0065673152 0 Loop time of 43.845 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656720666144 -0.00656731517597 -0.00656731518138 Force two-norm initial, final = 2.25281e-05 2.32563e-06 Force max component initial, final = 2.17204e-05 4.46813e-07 Final line search alpha, max atom move = 1 4.46813e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.348 | 39.348 | 39.348 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0482 | 1.0482 | 1.0482 | 0.0 | 2.39 Output | 0.0033619 | 0.0033619 | 0.0033619 | 0.0 | 0.01 Modify | 0.047492 | 0.047492 | 0.047492 | 0.0 | 0.11 Other | | 3.398 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3400915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3400915 -0.0065651004 -0.0065651004 0.0028772071 -0.0048794432 0.0038752165 0.009635848 -0.0065651004 0 3401000 -0.00656511 -0.00656511 1.9530384e-07 -3.2076794e-05 2.5178031e-05 7.4846743e-06 -0.00656511 0 3401100 -0.0065651138 -0.0065651138 1.5854044e-07 2.1171e-06 8.0441136e-07 -2.44589e-06 -0.0065651138 0 3401200 -0.0065651174 -0.0065651174 1.6326751e-07 2.1403411e-06 7.0679634e-07 -2.3573349e-06 -0.0065651174 0 3401300 -0.0065651209 -0.0065651209 1.6728457e-07 2.0816794e-06 6.891086e-07 -2.2689343e-06 -0.0065651209 0 3401400 -0.0065651242 -0.0065651242 1.7060882e-07 2.0245471e-06 6.7203978e-07 -2.1847605e-06 -0.0065651242 0 3401500 -0.0065651273 -0.0065651273 1.7329871e-07 1.9691179e-06 6.5535888e-07 -2.1045806e-06 -0.0065651273 0 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1.0568246e-07 -3.1508356e-07 -0.0065652094 0 3409000 -0.0065652099 -0.0065652099 3.2816072e-08 3.0493894e-07 1.0322263e-07 -3.0971336e-07 -0.0065652099 0 3409100 -0.0065652103 -0.0065652103 3.152837e-08 2.9824728e-07 1.0082149e-07 -3.0448366e-07 -0.0065652103 0 3409200 -0.0065652107 -0.0065652107 3.0268566e-08 2.9171817e-07 9.8477461e-08 -2.9938993e-07 -0.0065652107 0 3409300 -0.0065652112 -0.0065652112 2.9036136e-08 2.8534708e-07 9.6189011e-08 -2.9442768e-07 -0.0065652112 0 3409400 -0.0065652116 -0.0065652116 2.7830486e-08 2.7912957e-07 9.3954626e-08 -2.8959274e-07 -0.0065652116 0 3409500 -0.0065652121 -0.0065652121 2.6651072e-08 2.7306137e-07 9.1772849e-08 -2.84881e-07 -0.0065652121 0 3409600 -0.0065652125 -0.0065652125 2.5497352e-08 2.6713832e-07 8.9642269e-08 -2.8028854e-07 -0.0065652125 0 3409700 -0.0065652129 -0.0065652129 2.4368788e-08 2.6135641e-07 8.7561522e-08 -2.7581157e-07 -0.0065652129 0 3409800 -0.0065652133 -0.0065652133 2.3264842e-08 2.5571174e-07 8.552926e-08 -2.7144647e-07 -0.0065652133 0 3409900 -0.0065652137 -0.0065652137 2.2184976e-08 2.502005e-07 8.3544192e-08 -2.6718976e-07 -0.0065652137 0 3410000 -0.0065652142 -0.0065652142 2.1128699e-08 2.4481904e-07 8.1605065e-08 -2.6303801e-07 -0.0065652142 0 3410100 -0.0065652146 -0.0065652146 2.0095462e-08 2.3956378e-07 7.971063e-08 -2.5898803e-07 -0.0065652146 0 3410200 -0.006565215 -0.006565215 1.9084794e-08 2.344313e-07 7.785974e-08 -2.5503666e-07 -0.006565215 0 3410300 -0.0065652154 -0.0065652154 1.809618e-08 2.2941822e-07 7.6051209e-08 -2.5118089e-07 -0.0065652154 0 3410400 -0.0065652158 -0.0065652158 1.7129139e-08 2.2452131e-07 7.4283934e-08 -2.4741783e-07 -0.0065652158 0 3410500 -0.0065652162 -0.0065652162 1.6183187e-08 2.1973741e-07 7.2556813e-08 -2.4374466e-07 -0.0065652162 0 3410600 -0.0065652165 -0.0065652165 1.5257856e-08 2.1506345e-07 7.0868796e-08 -2.4015868e-07 -0.0065652165 0 3410700 -0.0065652169 -0.0065652169 1.4352687e-08 2.1049649e-07 6.9218852e-08 -2.3665728e-07 -0.0065652169 0 3410800 -0.0065652173 -0.0065652173 1.3467216e-08 2.0603364e-07 6.7605984e-08 -2.3323797e-07 -0.0065652173 0 3410900 -0.0065652177 -0.0065652177 1.2601012e-08 2.016721e-07 6.6029225e-08 -2.2989829e-07 -0.0065652177 0 3410915 -0.0065652178 -0.0065652178 1.2472717e-08 2.0102645e-07 6.5795767e-08 -2.2940406e-07 -0.0065652178 0 Loop time of 43.7542 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656510035272 -0.00656521775322 -0.00656521775701 Force two-norm initial, final = 3.09633e-05 1.947e-06 Force max component initial, final = 2.54345e-05 3.55405e-07 Final line search alpha, max atom move = 1 3.55405e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92577 | 0.92577 | 0.92577 | 0.0 | 2.12 Output | 0.0033343 | 0.0033343 | 0.0033343 | 0.0 | 0.01 Modify | 0.031066 | 0.031066 | 0.031066 | 0.0 | 0.07 Other | | 3.236 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3410915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3410915 -0.0065626225 -0.0065626225 0.0034206334 -0.0045589438 0.0038962234 0.010924621 -0.0065626225 0 3411000 -0.0065626342 -0.0065626342 3.4599362e-07 -2.8983869e-05 2.2992928e-05 7.0289222e-06 -0.0065626342 0 3411100 -0.0065626393 -0.0065626393 3.0991619e-07 4.2392665e-06 2.0695759e-07 -3.5164755e-06 -0.0065626393 0 3411200 -0.0065626442 -0.0065626442 3.1516725e-07 4.1985522e-06 1.309524e-07 -3.3840029e-06 -0.0065626442 0 3411300 -0.0065626489 -0.0065626489 3.1940438e-07 4.0814201e-06 1.3131573e-07 -3.2545227e-06 -0.0065626489 0 3411400 -0.0065626533 -0.0065626533 3.2269223e-07 3.9678051e-06 1.3162034e-07 -3.1313487e-06 -0.0065626533 0 3411500 -0.0065626575 -0.0065626575 3.2511543e-07 3.8577983e-06 1.3167132e-07 -3.0141233e-06 -0.0065626575 0 3411600 -0.0065626615 -0.0065626615 3.2675212e-07 3.7512767e-06 1.3149242e-07 -2.9025127e-06 -0.0065626615 0 3411700 -0.0065626653 -0.0065626653 3.2767446e-07 3.6481211e-06 1.3110611e-07 -2.7962039e-06 -0.0065626653 0 3411800 -0.006562669 -0.006562669 3.2794895e-07 3.5482168e-06 1.3053305e-07 -2.694903e-06 -0.006562669 0 3411900 -0.0065626724 -0.0065626724 3.2763699e-07 3.451453e-06 1.2979228e-07 -2.5983343e-06 -0.0065626724 0 3412000 -0.0065626757 -0.0065626757 3.2679514e-07 3.3577229e-06 1.2890128e-07 -2.5062388e-06 -0.0065626757 0 3412100 -0.0065626789 -0.0065626789 3.2547552e-07 3.2669237e-06 1.2787616e-07 -2.4183733e-06 -0.0065626789 0 3412200 -0.0065626819 -0.0065626819 3.2372619e-07 3.178956e-06 1.2673172e-07 -2.3345091e-06 -0.0065626819 0 3412300 -0.0065626848 -0.0065626848 3.2159134e-07 3.0937241e-06 1.2548152e-07 -2.2544316e-06 -0.0065626848 0 3412400 -0.0065626875 -0.0065626875 3.1911168e-07 3.0111358e-06 1.2413802e-07 -2.1779388e-06 -0.0065626875 0 3412500 -0.0065626902 -0.0065626902 3.1632466e-07 2.9311021e-06 1.227127e-07 -2.1048408e-06 -0.0065626902 0 3412600 -0.0065626927 -0.0065626927 3.1326471e-07 2.853537e-06 1.2121601e-07 -2.0349589e-06 -0.0065626927 0 3412700 -0.0065626951 -0.0065626951 3.0996343e-07 2.7783577e-06 1.1965758e-07 -1.968125e-06 -0.0065626951 0 3412800 -0.0065626974 -0.0065626974 3.064499e-07 2.7054845e-06 1.1804618e-07 -1.904181e-06 -0.0065626974 0 3412900 -0.0065626996 -0.0065626996 3.0275076e-07 2.6348402e-06 1.1638987e-07 -1.8429778e-06 -0.0065626996 0 3413000 -0.0065627018 -0.0065627018 2.9889047e-07 2.5663505e-06 1.1469601e-07 -1.7843751e-06 -0.0065627018 0 3413100 -0.0065627038 -0.0065627038 2.9489141e-07 2.4999437e-06 1.1297126e-07 -1.7282407e-06 -0.0065627038 0 3413200 -0.0065627058 -0.0065627058 2.907741e-07 2.4355505e-06 1.1122179e-07 -1.67445e-06 -0.0065627058 0 3413300 -0.0065627077 -0.0065627077 2.8655731e-07 2.3731043e-06 1.0945312e-07 -1.6228855e-06 -0.0065627077 0 3413400 -0.0065627095 -0.0065627095 2.8225819e-07 2.3125405e-06 1.0767037e-07 -1.5734363e-06 -0.0065627095 0 3413500 -0.0065627112 -0.0065627112 2.7789238e-07 2.2537971e-06 1.0587811e-07 -1.5259981e-06 -0.0065627112 0 3413600 -0.0065627129 -0.0065627129 2.7347416e-07 2.196814e-06 1.0408052e-07 -1.480472e-06 -0.0065627129 0 3413700 -0.0065627146 -0.0065627146 2.6901654e-07 2.1415332e-06 1.0228137e-07 -1.436765e-06 -0.0065627146 0 3413800 -0.0065627161 -0.0065627161 2.6453133e-07 2.0878991e-06 1.0048409e-07 -1.3947892e-06 -0.0065627161 0 3413900 -0.0065627176 -0.0065627176 2.6002928e-07 2.0358575e-06 9.8691755e-08 -1.3544614e-06 -0.0065627176 0 3414000 -0.0065627191 -0.0065627191 2.5552012e-07 1.9853564e-06 9.6907139e-08 -1.3157031e-06 -0.0065627191 0 3414100 -0.0065627205 -0.0065627205 2.5101268e-07 1.9363455e-06 9.5132723e-08 -1.2784402e-06 -0.0065627205 0 3414200 -0.0065627219 -0.0065627219 2.465149e-07 1.8887764e-06 9.3370736e-08 -1.2426025e-06 -0.0065627219 0 3414300 -0.0065627232 -0.0065627232 2.4203398e-07 1.8426023e-06 9.1623161e-08 -1.2081235e-06 -0.0065627232 0 3414400 -0.0065627245 -0.0065627245 2.3757635e-07 1.7977777e-06 8.9891756e-08 -1.1749404e-06 -0.0065627245 0 3414500 -0.0065627257 -0.0065627257 2.3314782e-07 1.7542592e-06 8.817811e-08 -1.1429938e-06 -0.0065627257 0 3414600 -0.0065627269 -0.0065627269 2.2875355e-07 1.7120044e-06 8.6483573e-08 -1.1122274e-06 -0.0065627269 0 3414700 -0.0065627281 -0.0065627281 2.2439815e-07 1.6709728e-06 8.4809353e-08 -1.0825877e-06 -0.0065627281 0 3414800 -0.0065627292 -0.0065627292 2.2008572e-07 1.631125e-06 8.3156503e-08 -1.0540243e-06 -0.0065627292 0 3414900 -0.0065627303 -0.0065627303 2.1581987e-07 1.592423e-06 8.1525943e-08 -1.0264893e-06 -0.0065627303 0 3415000 -0.0065627314 -0.0065627314 2.1160377e-07 1.5548301e-06 7.991841e-08 -9.9993721e-07 -0.0065627314 0 3415100 -0.0065627324 -0.0065627324 2.0744022e-07 1.5183109e-06 7.833461e-08 -9.743249e-07 -0.0065627324 0 3415200 -0.0065627334 -0.0065627334 2.0333159e-07 1.4828313e-06 7.677503e-08 -9.4961154e-07 -0.0065627334 0 3415300 -0.0065627344 -0.0065627344 1.9927999e-07 1.4483581e-06 7.5240158e-08 -9.2575825e-07 -0.0065627344 0 3415400 -0.0065627353 -0.0065627353 1.9528716e-07 1.4148593e-06 7.3730342e-08 -9.0272821e-07 -0.0065627353 0 3415500 -0.0065627362 -0.0065627362 1.9135458e-07 1.3823043e-06 7.2245835e-08 -8.804864e-07 -0.0065627362 0 3415600 -0.0065627371 -0.0065627371 1.8748347e-07 1.3506631e-06 7.0786848e-08 -8.5899954e-07 -0.0065627371 0 3415700 -0.006562738 -0.006562738 1.8367483e-07 1.319907e-06 6.9353493e-08 -8.38236e-07 -0.006562738 0 3415800 -0.0065627389 -0.0065627389 1.7992941e-07 1.2900081e-06 6.7945858e-08 -8.1816572e-07 -0.0065627389 0 3415900 -0.0065627397 -0.0065627397 1.762478e-07 1.2609396e-06 6.6563932e-08 -7.9876009e-07 -0.0065627397 0 3416000 -0.0065627405 -0.0065627405 1.7263039e-07 1.2326754e-06 6.5207671e-08 -7.7999188e-07 -0.0065627405 0 3416100 -0.0065627413 -0.0065627413 1.6907743e-07 1.2051905e-06 6.3877014e-08 -7.6183521e-07 -0.0065627413 0 3416200 -0.0065627421 -0.0065627421 1.65589e-07 1.1784606e-06 6.2571819e-08 -7.4426539e-07 -0.0065627421 0 3416300 -0.0065627428 -0.0065627428 1.6216505e-07 1.1524622e-06 6.1291905e-08 -7.2725893e-07 -0.0065627428 0 3416400 -0.0065627436 -0.0065627436 1.5880543e-07 1.1271726e-06 6.0037094e-08 -7.1079342e-07 -0.0065627436 0 3416500 -0.0065627443 -0.0065627443 1.5550988e-07 1.10257e-06 5.8807161e-08 -6.9484756e-07 -0.0065627443 0 3416600 -0.006562745 -0.006562745 1.5227801e-07 1.0786332e-06 5.7601842e-08 -6.7940098e-07 -0.006562745 0 3416700 -0.0065627457 -0.0065627457 1.491094e-07 1.0553416e-06 5.6420868e-08 -6.6443427e-07 -0.0065627457 0 3416800 -0.0065627463 -0.0065627463 1.4600348e-07 1.0326754e-06 5.5263939e-08 -6.4992893e-07 -0.0065627463 0 3416900 -0.006562747 -0.006562747 1.429597e-07 1.0106156e-06 5.413075e-08 -6.3586728e-07 -0.006562747 0 3417000 -0.0065627477 -0.0065627477 1.3997737e-07 9.8914358e-07 5.302097e-08 -6.2223245e-07 -0.0065627477 0 3417100 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-0.0065627535 1.1335864e-07 8.0308835e-07 4.3131289e-08 -5.0614371e-07 -0.0065627535 0 3418100 -0.006562754 -0.006562754 1.1099763e-07 7.8702028e-07 4.2254814e-08 -4.9628219e-07 -0.006562754 0 3418200 -0.0065627545 -0.0065627545 1.0868754e-07 7.7135987e-07 4.1397247e-08 -4.8669449e-07 -0.0065627545 0 3418300 -0.006562755 -0.006562755 1.0642739e-07 7.560951e-07 4.0558202e-08 -4.7737112e-07 -0.006562755 0 3418400 -0.0065627555 -0.0065627555 1.0421622e-07 7.4121432e-07 3.9737285e-08 -4.6830294e-07 -0.0065627555 0 3418500 -0.006562756 -0.006562756 1.0205305e-07 7.2670624e-07 3.8934136e-08 -4.5948123e-07 -0.006562756 0 3418600 -0.0065627565 -0.0065627565 9.9936927e-08 7.1255998e-07 3.814839e-08 -4.5089759e-07 -0.0065627565 0 3418700 -0.0065627569 -0.0065627569 9.7866873e-08 6.9876497e-07 3.7379642e-08 -4.4254399e-07 -0.0065627569 0 3418800 -0.0065627574 -0.0065627574 9.5841935e-08 6.8531098e-07 3.6627537e-08 -4.3441271e-07 -0.0065627574 0 3418900 -0.0065627579 -0.0065627579 9.3861171e-08 6.7218811e-07 3.5891716e-08 -4.2649631e-07 -0.0065627579 0 3419000 -0.0065627583 -0.0065627583 9.1923646e-08 6.593868e-07 3.5171813e-08 -4.1878767e-07 -0.0065627583 0 3419100 -0.0065627588 -0.0065627588 9.0028414e-08 6.4689775e-07 3.4467481e-08 -4.1127999e-07 -0.0065627588 0 3419200 -0.0065627592 -0.0065627592 8.8174563e-08 6.3471198e-07 3.3778364e-08 -4.0396666e-07 -0.0065627592 0 3419300 -0.0065627596 -0.0065627596 8.6361184e-08 6.228208e-07 3.3104123e-08 -3.9684137e-07 -0.0065627596 0 3419400 -0.0065627601 -0.0065627601 8.4587385e-08 6.1121577e-07 3.244442e-08 -3.8989804e-07 -0.0065627601 0 3419500 -0.0065627605 -0.0065627605 8.2852286e-08 5.9988875e-07 3.1798924e-08 -3.8313082e-07 -0.0065627605 0 3419600 -0.0065627609 -0.0065627609 8.1155004e-08 5.8883182e-07 3.1167301e-08 -3.7653411e-07 -0.0065627609 0 3419700 -0.0065627613 -0.0065627613 7.9494694e-08 5.7803733e-07 3.0549237e-08 -3.7010249e-07 -0.0065627613 0 3419800 -0.0065627617 -0.0065627617 7.7870508e-08 5.6749786e-07 2.9944427e-08 -3.6383076e-07 -0.0065627617 0 3419900 -0.0065627621 -0.0065627621 7.6281613e-08 5.5720623e-07 2.9352539e-08 -3.5771393e-07 -0.0065627621 0 3420000 -0.0065627625 -0.0065627625 7.4727206e-08 5.4715547e-07 2.8773292e-08 -3.5174714e-07 -0.0065627625 0 3420100 -0.0065627629 -0.0065627629 7.3206487e-08 5.3733885e-07 2.8206381e-08 -3.4592577e-07 -0.0065627629 0 3420200 -0.0065627633 -0.0065627633 7.1718666e-08 5.2774983e-07 2.7651514e-08 -3.4024535e-07 -0.0065627633 0 3420300 -0.0065627636 -0.0065627636 7.0262983e-08 5.1838208e-07 2.7108414e-08 -3.3470154e-07 -0.0065627636 0 3420400 -0.006562764 -0.006562764 6.8838673e-08 5.0922944e-07 2.6576798e-08 -3.2929022e-07 -0.006562764 0 3420500 -0.0065627644 -0.0065627644 6.7445009e-08 5.0028599e-07 2.6056391e-08 -3.2400736e-07 -0.0065627644 0 3420600 -0.0065627647 -0.0065627647 6.6081255e-08 4.9154595e-07 2.554693e-08 -3.1884912e-07 -0.0065627647 0 3420700 -0.0065627651 -0.0065627651 6.4746716e-08 4.8300375e-07 2.5048162e-08 -3.1381176e-07 -0.0065627651 0 3420800 -0.0065627655 -0.0065627655 6.3440696e-08 4.7465395e-07 2.4559827e-08 -3.0889169e-07 -0.0065627655 0 3420900 -0.0065627658 -0.0065627658 6.2162498e-08 4.664913e-07 2.4081661e-08 -3.0408547e-07 -0.0065627658 0 3420915 -0.0065627659 -0.0065627659 6.1973127e-08 4.6528273e-07 2.4010801e-08 -3.0337415e-07 -0.0065627659 0 Loop time of 43.8269 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656262252502 -0.00656276585172 -0.00656276585519 Force two-norm initial, final = 3.37443e-05 1.86154e-06 Force max component initial, final = 2.88414e-05 3.04826e-07 Final line search alpha, max atom move = 1 3.04826e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.331 | 39.331 | 39.331 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2082 | 1.2082 | 1.2082 | 0.0 | 2.76 Output | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.05 Modify | 0.063724 | 0.063724 | 0.063724 | 0.0 | 0.15 Other | | 3.2 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3420915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3420915 -0.0065601452 -0.0065601452 0.0034998516 -0.0044232113 0.0033125386 0.011610227 -0.0065601452 0 3421000 -0.0065601575 -0.0065601575 5.2293342e-07 -2.4785781e-05 1.9398866e-05 6.9557159e-06 -0.0065601575 0 3421100 -0.0065601631 -0.0065601631 4.8488496e-07 5.9618698e-06 -3.9552703e-07 -4.1116879e-06 -0.0065601631 0 3421200 -0.0065601684 -0.0065601684 4.8610675e-07 5.8649619e-06 -4.4663036e-07 -3.9600113e-06 -0.0065601684 0 3421300 -0.0065601734 -0.0065601734 4.8638312e-07 5.7009332e-06 -4.2926426e-07 -3.8125196e-06 -0.0065601734 0 3421400 -0.0065601782 -0.0065601782 4.8579875e-07 5.5420985e-06 -4.1257708e-07 -3.6721252e-06 -0.0065601782 0 3421485 -0.006560182 -0.006560182 4.8470536e-07 5.4127023e-06 -3.9920316e-07 -3.559383e-06 -0.006560182 0 Loop time of 2.49609 on 1 procs for 570 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656014519342 -0.00656018198978 -0.00656018198978 Force two-norm initial, final = 3.48358e-05 6.68429e-06 Force max component initial, final = 3.06581e-05 2.27289e-06 Final line search alpha, max atom move = 0.5 1.13644e-06 Iterations, force evaluations = 570 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2165 | 2.2165 | 2.2165 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091732 | 0.091732 | 0.091732 | 0.0 | 3.68 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.04134 | 0.04134 | 0.04134 | 0.0 | 1.66 Other | | 0.1463 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3421485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3421485 -0.0065573078 -0.0065573078 0.0039008837 -0.0036672045 0.003412847 0.011957009 -0.0065573078 0 3421500 -0.0065573169 -0.0065573169 0.00044889892 -0.0022471291 0.00063075759 0.0029630683 -0.0065573169 0 3421600 -0.0065573345 -0.0065573345 3.2895128e-07 8.8020282e-06 1.4553955e-06 -9.2705698e-06 -0.0065573345 0 3421700 -0.0065573505 -0.0065573505 3.6705881e-07 1.2822925e-05 -1.8929484e-06 -9.8288004e-06 -0.0065573505 0 3421800 -0.0065573656 -0.0065573656 4.0252488e-07 1.2446817e-05 -1.8289388e-06 -9.4103038e-06 -0.0065573656 0 3421900 -0.0065573799 -0.0065573799 4.3384744e-07 1.207351e-05 -1.7576888e-06 -9.0142789e-06 -0.0065573799 0 3422000 -0.0065573935 -0.0065573935 4.6138089e-07 1.1713519e-05 -1.6899752e-06 -8.6394012e-06 -0.0065573935 0 3422100 -0.0065574064 -0.0065574064 4.854496e-07 1.1366338e-05 -1.6256195e-06 -8.2843694e-06 -0.0065574064 0 3422200 -0.0065574186 -0.0065574186 5.0635219e-07 1.1031452e-05 -1.5644251e-06 -7.9479708e-06 -0.0065574186 0 3422300 -0.0065574301 -0.0065574301 5.2436357e-07 1.0708373e-05 -1.5062084e-06 -7.629074e-06 -0.0065574301 0 3422400 -0.0065574411 -0.0065574411 5.3973676e-07 1.0396631e-05 -1.4507977e-06 -7.3266232e-06 -0.0065574411 0 3422500 -0.0065574516 -0.0065574516 5.5270461e-07 1.0095779e-05 -1.3980324e-06 -7.0396328e-06 -0.0065574516 0 3422600 -0.0065574615 -0.0065574615 5.634814e-07 9.8053888e-06 -1.3477623e-06 -6.7671823e-06 -0.0065574615 0 3422700 -0.0065574709 -0.0065574709 5.7226427e-07 9.5250516e-06 -1.2998471e-06 -6.5084118e-06 -0.0065574709 0 3422800 -0.0065574799 -0.0065574799 5.7923454e-07 9.2543761e-06 -1.2541549e-06 -6.2625176e-06 -0.0065574799 0 3422900 -0.0065574885 -0.0065574885 5.8455896e-07 8.9929879e-06 -1.2105627e-06 -6.0287484e-06 -0.0065574885 0 3423000 -0.0065574967 -0.0065574967 5.8839087e-07 8.7405289e-06 -1.1689548e-06 -5.8064014e-06 -0.0065574967 0 3423100 -0.0065575045 -0.0065575045 5.9087121e-07 8.4966563e-06 -1.1292232e-06 -5.5948195e-06 -0.0065575045 0 3423200 -0.0065575119 -0.0065575119 5.9212949e-07 8.2610417e-06 -1.091266e-06 -5.3933872e-06 -0.0065575119 0 3423300 -0.006557519 -0.006557519 5.922847e-07 8.0333709e-06 -1.0549882e-06 -5.2015285e-06 -0.006557519 0 3423400 -0.0065575258 -0.0065575258 5.9144613e-07 7.8133427e-06 -1.0203003e-06 -5.018704e-06 -0.0065575258 0 3423500 -0.0065575323 -0.0065575323 5.8971407e-07 7.6006687e-06 -9.8711826e-07 -4.8444083e-06 -0.0065575323 0 3423600 -0.0065575385 -0.0065575385 5.871806e-07 7.3950725e-06 -9.5536319e-07 -4.6781675e-06 -0.0065575385 0 3423700 -0.0065575444 -0.0065575444 5.839302e-07 7.196289e-06 -9.2496094e-07 -4.5195374e-06 -0.0065575444 0 3423800 -0.0065575502 -0.0065575502 5.8004028e-07 7.0040641e-06 -8.9584178e-07 -4.3681015e-06 -0.0065575502 0 3423900 -0.0065575556 -0.0065575556 5.7558183e-07 6.8181544e-06 -8.6794011e-07 -4.2234688e-06 -0.0065575556 0 3424000 -0.0065575609 -0.0065575609 5.7061986e-07 6.6383262e-06 -8.4119419e-07 -4.0852724e-06 -0.0065575609 0 3424100 -0.0065575659 -0.0065575659 5.6521389e-07 6.4643553e-06 -8.1554591e-07 -3.9531677e-06 -0.0065575659 0 3424200 -0.0065575707 -0.0065575707 5.5941838e-07 6.2960268e-06 -7.9094051e-07 -3.8268311e-06 -0.0065575707 0 3424300 -0.0065575754 -0.0065575754 5.5328311e-07 6.1331342e-06 -7.6732643e-07 -3.7059584e-06 -0.0065575754 0 3424400 -0.0065575799 -0.0065575799 5.4685357e-07 5.9754795e-06 -7.4465502e-07 -3.5902637e-06 -0.0065575799 0 3424500 -0.0065575842 -0.0065575842 5.4017131e-07 5.8228726e-06 -7.2288042e-07 -3.4794782e-06 -0.0065575842 0 3424600 -0.0065575883 -0.0065575883 5.3327421e-07 5.6751309e-06 -7.0195937e-07 -3.3733489e-06 -0.0065575883 0 3424700 -0.0065575923 -0.0065575923 5.2619679e-07 5.5320791e-06 -6.8185101e-07 -3.2716377e-06 -0.0065575923 0 3424800 -0.0065575961 -0.0065575961 5.1897051e-07 5.3935489e-06 -6.6251679e-07 -3.1741206e-06 -0.0065575961 0 3424900 -0.0065575999 -0.0065575999 5.1162394e-07 5.2593784e-06 -6.4392027e-07 -3.0805864e-06 -0.0065575999 0 3425000 -0.0065576034 -0.0065576034 5.0418306e-07 5.1294123e-06 -6.26027e-07 -2.9908362e-06 -0.0065576034 0 3425100 -0.0065576069 -0.0065576069 4.9667144e-07 5.0035013e-06 -6.0880444e-07 -2.9046826e-06 -0.0065576069 0 3425200 -0.0065576102 -0.0065576102 4.8911042e-07 4.8815019e-06 -5.9222179e-07 -2.8219488e-06 -0.0065576102 0 3425300 -0.0065576135 -0.0065576135 4.8151933e-07 4.763276e-06 -5.762499e-07 -2.7424681e-06 -0.0065576135 0 3425400 -0.0065576166 -0.0065576166 4.7391559e-07 4.648691e-06 -5.6086119e-07 -2.6660831e-06 -0.0065576166 0 3425500 -0.0065576196 -0.0065576196 4.6631493e-07 4.5376196e-06 -5.4602952e-07 -2.5926453e-06 -0.0065576196 0 3425600 -0.0065576226 -0.0065576226 4.587315e-07 4.429939e-06 -5.3173016e-07 -2.5220143e-06 -0.0065576226 0 3425700 -0.0065576254 -0.0065576254 4.5117796e-07 4.3255313e-06 -5.1793963e-07 -2.4540577e-06 -0.0065576254 0 3425800 -0.0065576281 -0.0065576281 4.4366569e-07 4.224283e-06 -5.0463568e-07 -2.3886503e-06 -0.0065576281 0 3425900 -0.0065576308 -0.0065576308 4.3620482e-07 4.1260852e-06 -4.9179721e-07 -2.3256735e-06 -0.0065576308 0 3426000 -0.0065576334 -0.0065576334 4.2880435e-07 4.0308326e-06 -4.794042e-07 -2.2650154e-06 -0.0065576334 0 3426100 -0.0065576359 -0.0065576359 4.214723e-07 3.9384244e-06 -4.6743762e-07 -2.2065699e-06 -0.0065576359 0 3426200 -0.0065576384 -0.0065576384 4.1421568e-07 3.8487633e-06 -4.5587944e-07 -2.1502368e-06 -0.0065576384 0 3426300 -0.0065576407 -0.0065576407 4.0704072e-07 3.7617556e-06 -4.4471245e-07 -2.095921e-06 -0.0065576407 0 3426400 -0.006557643 -0.006557643 3.999528e-07 3.6773113e-06 -4.3392039e-07 -2.0435325e-06 -0.006557643 0 3426500 -0.0065576453 -0.0065576453 3.9295661e-07 3.5953437e-06 -4.2348773e-07 -1.9929861e-06 -0.0065576453 0 3426600 -0.0065576474 -0.0065576474 3.8605617e-07 3.5157691e-06 -4.1339972e-07 -1.9442009e-06 -0.0065576474 0 3426700 -0.0065576496 -0.0065576496 3.7925492e-07 3.4385073e-06 -4.0364232e-07 -1.8971002e-06 -0.0065576496 0 3426800 -0.0065576516 -0.0065576516 3.7255574e-07 3.3634806e-06 -3.9420219e-07 -1.8516112e-06 -0.0065576516 0 3426900 -0.0065576536 -0.0065576536 3.6596101e-07 3.2906145e-06 -3.8506658e-07 -1.8076649e-06 -0.0065576536 0 3427000 -0.0065576556 -0.0065576556 3.5947268e-07 3.2198371e-06 -3.7622339e-07 -1.7651957e-06 -0.0065576556 0 3427100 -0.0065576575 -0.0065576575 3.5309224e-07 3.1510791e-06 -3.6766104e-07 -1.7241413e-06 -0.0065576575 0 3427200 -0.0065576594 -0.0065576594 3.4682088e-07 3.0842738e-06 -3.5936854e-07 -1.6844426e-06 -0.0065576594 0 3427300 -0.0065576612 -0.0065576612 3.4065939e-07 3.0193568e-06 -3.5133538e-07 -1.6460433e-06 -0.0065576612 0 3427400 -0.006557663 -0.006557663 3.3460828e-07 2.9562663e-06 -3.4355153e-07 -1.6088899e-06 -0.006557663 0 3427500 -0.0065576647 -0.0065576647 3.2866778e-07 2.8949424e-06 -3.3600743e-07 -1.5729316e-06 -0.0065576647 0 3427600 -0.0065576664 -0.0065576664 3.2283788e-07 2.8353275e-06 -3.2869396e-07 -1.5381199e-06 -0.0065576664 0 3427700 -0.006557668 -0.006557668 3.1711833e-07 2.7773661e-06 -3.216024e-07 -1.5044088e-06 -0.006557668 0 3427800 -0.0065576697 -0.0065576697 3.115087e-07 2.7210047e-06 -3.147244e-07 -1.4717542e-06 -0.0065576697 0 3427900 -0.0065576712 -0.0065576712 3.0600836e-07 2.6661916e-06 -3.0805202e-07 -1.4401145e-06 -0.0065576712 0 3428000 -0.0065576728 -0.0065576728 3.0061653e-07 2.6128771e-06 -3.0157764e-07 -1.4094498e-06 -0.0065576728 0 3428100 -0.0065576743 -0.0065576743 2.9533229e-07 2.561013e-06 -2.9529398e-07 -1.3797221e-06 -0.0065576743 0 3428200 -0.0065576758 -0.0065576758 2.9015459e-07 2.5105531e-06 -2.8919407e-07 -1.3508952e-06 -0.0065576758 0 3428300 -0.0065576772 -0.0065576772 2.8508227e-07 2.4614526e-06 -2.8327127e-07 -1.3229345e-06 -0.0065576772 0 3428400 -0.0065576786 -0.0065576786 2.8011407e-07 2.4136685e-06 -2.775192e-07 -1.2958071e-06 -0.0065576786 0 3428500 -0.00655768 -0.00655768 2.7524864e-07 2.367159e-06 -2.7193174e-07 -1.2694814e-06 -0.00655768 0 3428600 -0.0065576814 -0.0065576814 2.7048458e-07 2.3218841e-06 -2.6650303e-07 -1.2439274e-06 -0.0065576814 0 3428700 -0.0065576827 -0.0065576827 2.6582039e-07 2.277805e-06 -2.6122751e-07 -1.2191163e-06 -0.0065576827 0 3428800 -0.006557684 -0.006557684 2.6125456e-07 2.2348843e-06 -2.5609976e-07 -1.1950209e-06 -0.006557684 0 3428900 -0.0065576853 -0.0065576853 2.5678548e-07 2.1930858e-06 -2.5111466e-07 -1.1716147e-06 -0.0065576853 0 3429000 -0.0065576865 -0.0065576865 2.5241156e-07 2.1523747e-06 -2.4626728e-07 -1.1488727e-06 -0.0065576865 0 3429100 -0.0065576878 -0.0065576878 2.4813114e-07 2.1127172e-06 -2.4155286e-07 -1.126771e-06 -0.0065576878 0 3429200 -0.006557689 -0.006557689 2.4394255e-07 2.074081e-06 -2.3696688e-07 -1.1052865e-06 -0.006557689 0 3429300 -0.0065576901 -0.0065576901 2.3984412e-07 2.0364346e-06 -2.3250496e-07 -1.0843973e-06 -0.0065576901 0 3429400 -0.0065576913 -0.0065576913 2.3583411e-07 1.9997477e-06 -2.2816293e-07 -1.0640824e-06 -0.0065576913 0 3429500 -0.0065576924 -0.0065576924 2.3191086e-07 1.9639909e-06 -2.2393676e-07 -1.0443216e-06 -0.0065576924 0 3429600 -0.0065576936 -0.0065576936 2.2807262e-07 1.929136e-06 -2.198226e-07 -1.0250955e-06 -0.0065576936 0 3429700 -0.0065576946 -0.0065576946 2.243177e-07 1.8951556e-06 -2.1581674e-07 -1.0063858e-06 -0.0065576946 0 3429800 -0.0065576957 -0.0065576957 2.2064439e-07 1.8620234e-06 -2.119156e-07 -9.8817466e-07 -0.0065576957 0 3429900 -0.0065576968 -0.0065576968 2.1705099e-07 1.8297138e-06 -2.0811577e-07 -9.7044507e-07 -0.0065576968 0 3430000 -0.0065576978 -0.0065576978 2.1353582e-07 1.7982021e-06 -2.0441394e-07 -9.5318075e-07 -0.0065576978 0 3430100 -0.0065576988 -0.0065576988 2.100972e-07 1.7674646e-06 -2.0080696e-07 -9.3636602e-07 -0.0065576988 0 3430200 -0.0065576998 -0.0065576998 2.0673346e-07 1.7374781e-06 -1.9729177e-07 -9.1998589e-07 -0.0065576998 0 3430300 -0.0065577008 -0.0065577008 2.0344297e-07 1.7082203e-06 -1.9386544e-07 -9.0402594e-07 -0.0065577008 0 3430400 -0.0065577018 -0.0065577018 2.002241e-07 1.6796698e-06 -1.9052516e-07 -8.8847233e-07 -0.0065577018 0 3430500 -0.0065577028 -0.0065577028 1.9707526e-07 1.6518057e-06 -1.8726819e-07 -8.7331174e-07 -0.0065577028 0 3430600 -0.0065577037 -0.0065577037 1.9399485e-07 1.6246079e-06 -1.8409193e-07 -8.5853144e-07 -0.0065577037 0 3430700 -0.0065577046 -0.0065577046 1.9098132e-07 1.5980569e-06 -1.8099386e-07 -8.441191e-07 -0.0065577046 0 3430800 -0.0065577055 -0.0065577055 1.8803313e-07 1.5721339e-06 -1.7797154e-07 -8.3006296e-07 -0.0065577055 0 3430900 -0.0065577064 -0.0065577064 1.8514877e-07 1.5468206e-06 -1.7502266e-07 -8.1635167e-07 -0.0065577064 0 3431000 -0.0065577073 -0.0065577073 1.8232676e-07 1.5220995e-06 -1.7214494e-07 -8.029743e-07 -0.0065577073 0 3431100 -0.0065577082 -0.0065577082 1.7956565e-07 1.4979535e-06 -1.6933623e-07 -7.8992035e-07 -0.0065577082 0 3431200 -0.006557709 -0.006557709 1.7686398e-07 1.4743661e-06 -1.6659442e-07 -7.7717974e-07 -0.006557709 0 3431300 -0.0065577098 -0.0065577098 1.7422037e-07 1.4513213e-06 -1.639175e-07 -7.6474271e-07 -0.0065577098 0 3431400 -0.0065577107 -0.0065577107 1.7163342e-07 1.4288037e-06 -1.6130352e-07 -7.5259995e-07 -0.0065577107 0 3431485 -0.0065577114 -0.0065577114 1.6947807e-07 1.4100671e-06 -1.5912971e-07 -7.4250319e-07 -0.0065577114 0 Loop time of 43.6347 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655730775184 -0.00655771134553 -0.00655771135361 Force two-norm initial, final = 3.67474e-05 2.84124e-06 Force max component initial, final = 3.15804e-05 6.99359e-07 Final line search alpha, max atom move = 1 6.99359e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.808 | 39.808 | 39.808 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81143 | 0.81143 | 0.81143 | 0.0 | 1.86 Output | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.05 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.28 Other | | 2.871 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3431485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3431485 -0.0065556183 -0.0065556183 0.0028721492 -0.0027951692 0.0022672025 0.0091444144 -0.0065556183 0 3431500 -0.0065556228 -0.0065556228 0.00033160705 -0.0016743284 0.00037886233 0.0022902872 -0.0065556228 0 3431600 -0.0065556282 -0.0065556282 7.1174182e-07 4.2416057e-06 1.2963947e-06 -3.402775e-06 -0.0065556282 0 3431700 -0.0065556329 -0.0065556329 7.0207381e-07 7.2056676e-06 -1.0624998e-06 -4.0369463e-06 -0.0065556329 0 3431800 -0.0065556375 -0.0065556375 6.9274756e-07 7.019529e-06 -1.0378485e-06 -3.9034378e-06 -0.0065556375 0 3431900 -0.0065556418 -0.0065556418 6.8312575e-07 6.8319397e-06 -1.0066863e-06 -3.7758761e-06 -0.0065556418 0 3432000 -0.006555646 -0.006555646 6.7326161e-07 6.6505175e-06 -9.7674238e-07 -3.6539903e-06 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3440300 -0.0065557754 -0.0065557754 1.5704956e-07 1.2685326e-06 -1.7316036e-07 -6.2422356e-07 -0.0065557754 0 3440400 -0.0065557761 -0.0065557761 1.5487237e-07 1.2509684e-06 -1.7073361e-07 -6.1561773e-07 -0.0065557761 0 3440500 -0.0065557767 -0.0065557767 1.5274298e-07 1.2337861e-06 -1.6835978e-07 -6.071974e-07 -0.0065557767 0 3440600 -0.0065557773 -0.0065557773 1.5066015e-07 1.2169751e-06 -1.6603739e-07 -5.9895723e-07 -0.0065557773 0 3440700 -0.006555778 -0.006555778 1.4862267e-07 1.2005251e-06 -1.6376497e-07 -5.908921e-07 -0.006555778 0 3440800 -0.0065557786 -0.0065557786 1.4662933e-07 1.1844262e-06 -1.6154116e-07 -5.8299707e-07 -0.0065557786 0 3440900 -0.0065557792 -0.0065557792 1.4467898e-07 1.1686689e-06 -1.5936458e-07 -5.7526733e-07 -0.0065557792 0 3441000 -0.0065557798 -0.0065557798 1.4277051e-07 1.1532437e-06 -1.5723393e-07 -5.6769826e-07 -0.0065557798 0 3441100 -0.0065557804 -0.0065557804 1.4090283e-07 1.1381418e-06 -1.5514794e-07 -5.602854e-07 -0.0065557804 0 3441200 -0.006555781 -0.006555781 1.3907485e-07 1.1233544e-06 -1.531054e-07 -5.5302443e-07 -0.006555781 0 3441300 -0.0065557816 -0.0065557816 1.3728556e-07 1.108873e-06 -1.5110512e-07 -5.4591117e-07 -0.0065557816 0 3441400 -0.0065557821 -0.0065557821 1.3553395e-07 1.0946894e-06 -1.4914594e-07 -5.3894158e-07 -0.0065557821 0 3441485 -0.0065557826 -0.0065557826 1.3407397e-07 1.0828615e-06 -1.4751215e-07 -5.3312749e-07 -0.0065557826 0 Loop time of 43.775 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655561829023 -0.00655578260457 -0.00655578261023 Force two-norm initial, final = 2.69424e-05 2.37928e-06 Force max component initial, final = 2.41582e-05 5.76947e-07 Final line search alpha, max atom move = 1 5.76947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2336 | 1.2336 | 1.2336 | 0.0 | 2.82 Output | 0.026277 | 0.026277 | 0.026277 | 0.0 | 0.06 Modify | 0.071727 | 0.071727 | 0.071727 | 0.0 | 0.16 Other | | 2.961 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3441485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3441485 -0.0065543664 -0.0065543664 0.0019546336 -0.0022748261 0.0018835641 0.0062551628 -0.0065543664 0 3441500 -0.0065543688 -0.0065543688 0.00022607796 -0.0012892271 0.00040153037 0.0015659306 -0.0065543688 0 3441600 -0.0065543717 -0.0065543717 6.7214142e-07 3.1343004e-06 1.1681199e-06 -2.285996e-06 -0.0065543717 0 3441700 -0.0065543743 -0.0065543743 6.597357e-07 5.5435885e-06 -8.6069522e-07 -2.7036861e-06 -0.0065543743 0 3441800 -0.0065543768 -0.0065543768 6.4719228e-07 5.4052759e-06 -8.4278989e-07 -2.6209092e-06 -0.0065543768 0 3441900 -0.0065543792 -0.0065543792 6.347408e-07 5.2651328e-06 -8.1924474e-07 -2.5416657e-06 -0.0065543792 0 3442000 -0.0065543815 -0.0065543815 6.224023e-07 5.1294958e-06 -7.9655036e-07 -2.4657385e-06 -0.0065543815 0 3442100 -0.0065543837 -0.0065543837 6.1019157e-07 4.9982212e-06 -7.7468748e-07 -2.392959e-06 -0.0065543837 0 3442200 -0.0065543859 -0.0065543859 5.9812156e-07 4.8711533e-06 -7.5361983e-07 -2.3231688e-06 -0.0065543859 0 3442300 -0.006554388 -0.006554388 5.8620356e-07 4.7481426e-06 -7.3331292e-07 -2.256219e-06 -0.006554388 0 3442400 -0.00655439 -0.00655439 5.744474e-07 4.629045e-06 -7.1373401e-07 -2.1919688e-06 -0.00655439 0 3442500 -0.0065543919 -0.0065543919 5.6286149e-07 4.5137222e-06 -6.9485199e-07 -2.1302858e-06 -0.0065543919 0 3442600 -0.0065543938 -0.0065543938 5.5145305e-07 4.402041e-06 -6.7663727e-07 -2.0710446e-06 -0.0065543938 0 3442700 -0.0065543956 -0.0065543956 5.4022809e-07 4.2938733e-06 -6.5906174e-07 -2.0141273e-06 -0.0065543956 0 3442800 -0.0065543973 -0.0065543973 5.2919164e-07 4.1890959e-06 -6.4209866e-07 -1.9594223e-06 -0.0065543973 0 3442900 -0.006554399 -0.006554399 5.1834778e-07 4.0875902e-06 -6.2572258e-07 -1.9068243e-06 -0.006554399 0 3443000 -0.0065544007 -0.0065544007 5.0769973e-07 3.9892421e-06 -6.0990927e-07 -1.8562336e-06 -0.0065544007 0 3443100 -0.0065544023 -0.0065544023 4.9724994e-07 3.8939418e-06 -5.9463568e-07 -1.8075563e-06 -0.0065544023 0 3443200 -0.0065544038 -0.0065544038 4.8700018e-07 3.8015836e-06 -5.7987983e-07 -1.7607033e-06 -0.0065544038 0 3443300 -0.0065544053 -0.0065544053 4.7695155e-07 3.7120658e-06 -5.6562081e-07 -1.7155903e-06 -0.0065544053 0 3443400 -0.0065544068 -0.0065544068 4.6710463e-07 3.6252903e-06 -5.5183864e-07 -1.6721378e-06 -0.0065544068 0 3443500 -0.0065544082 -0.0065544082 4.5745947e-07 3.541163e-06 -5.3851431e-07 -1.6302703e-06 -0.0065544082 0 3443600 -0.0065544096 -0.0065544096 4.4801565e-07 3.4595929e-06 -5.2562967e-07 -1.5899163e-06 -0.0065544096 0 3443700 -0.0065544109 -0.0065544109 4.3877236e-07 3.3804926e-06 -5.131674e-07 -1.5510081e-06 -0.0065544109 0 3443800 -0.0065544123 -0.0065544123 4.2972843e-07 3.3037778e-06 -5.0111098e-07 -1.5134816e-06 -0.0065544123 0 3443900 -0.0065544135 -0.0065544135 4.2088231e-07 3.2293675e-06 -4.8944463e-07 -1.4772759e-06 -0.0065544135 0 3444000 -0.0065544148 -0.0065544148 4.1223225e-07 3.1571834e-06 -4.7815327e-07 -1.4423333e-06 -0.0065544148 0 3444100 -0.006554416 -0.006554416 4.0377619e-07 3.0871502e-06 -4.6722252e-07 -1.4085992e-06 -0.006554416 0 3444200 -0.0065544172 -0.0065544172 3.9551183e-07 3.0191955e-06 -4.566386e-07 -1.3760214e-06 -0.0065544172 0 3444300 -0.0065544184 -0.0065544184 3.8743673e-07 2.9532491e-06 -4.4638836e-07 -1.3445506e-06 -0.0065544184 0 3444400 -0.0065544195 -0.0065544195 3.7954823e-07 2.8892439e-06 -4.3645923e-07 -1.31414e-06 -0.0065544195 0 3444500 -0.0065544206 -0.0065544206 3.7184357e-07 2.8271148e-06 -4.2683917e-07 -1.2847449e-06 -0.0065544206 0 3444600 -0.0065544217 -0.0065544217 3.6431982e-07 2.7667993e-06 -4.1751667e-07 -1.2563231e-06 -0.0065544217 0 3444700 -0.0065544227 -0.0065544227 3.5697398e-07 2.7082369e-06 -4.0848069e-07 -1.2288343e-06 -0.0065544227 0 3444800 -0.0065544238 -0.0065544238 3.4980294e-07 2.6513696e-06 -3.997207e-07 -1.2022401e-06 -0.0065544238 0 3444900 -0.0065544248 -0.0065544248 3.4280354e-07 2.5961413e-06 -3.912266e-07 -1.176504e-06 -0.0065544248 0 3445000 -0.0065544258 -0.0065544258 3.3597254e-07 2.5424978e-06 -3.829887e-07 -1.1515914e-06 -0.0065544258 0 3445100 -0.0065544268 -0.0065544268 3.2930669e-07 2.490387e-06 -3.7499772e-07 -1.1274692e-06 -0.0065544268 0 3445200 -0.0065544277 -0.0065544277 3.2280266e-07 2.4397587e-06 -3.6724479e-07 -1.1041059e-06 -0.0065544277 0 3445300 -0.0065544286 -0.0065544286 3.1645715e-07 2.3905643e-06 -3.5972138e-07 -1.0814714e-06 -0.0065544286 0 3445400 -0.0065544296 -0.0065544296 3.1026682e-07 2.342757e-06 -3.524193e-07 -1.0595372e-06 -0.0065544296 0 3445500 -0.0065544305 -0.0065544305 3.0422833e-07 2.2962917e-06 -3.4533075e-07 -1.038276e-06 -0.0065544305 0 3445600 -0.0065544314 -0.0065544314 2.9833835e-07 2.2511249e-06 -3.3844818e-07 -1.0176617e-06 -0.0065544314 0 3445700 -0.0065544322 -0.0065544322 2.9259358e-07 2.2072146e-06 -3.3176438e-07 -9.9766945e-07 -0.0065544322 0 3445800 -0.0065544331 -0.0065544331 2.869907e-07 2.1645202e-06 -3.2527244e-07 -9.7827561e-07 -0.0065544331 0 3445900 -0.0065544339 -0.0065544339 2.8152647e-07 2.1230025e-06 -3.1896568e-07 -9.5945746e-07 -0.0065544339 0 3446000 -0.0065544347 -0.0065544347 2.7619763e-07 2.082624e-06 -3.1283773e-07 -9.4119338e-07 -0.0065544347 0 3446100 -0.0065544356 -0.0065544356 2.7100096e-07 2.0433481e-06 -3.0688246e-07 -9.2346271e-07 -0.0065544356 0 3446200 -0.0065544364 -0.0065544364 2.6593331e-07 2.0051396e-06 -3.0109396e-07 -9.062457e-07 -0.0065544364 0 3446300 -0.0065544371 -0.0065544371 2.6099156e-07 1.9679647e-06 -2.9546658e-07 -8.8952341e-07 -0.0065544371 0 3446400 -0.0065544379 -0.0065544379 2.561726e-07 1.9317905e-06 -2.8999487e-07 -8.732778e-07 -0.0065544379 0 3446500 -0.0065544387 -0.0065544387 2.5147341e-07 1.8965854e-06 -2.8467359e-07 -8.5749157e-07 -0.0065544387 0 3446600 -0.0065544394 -0.0065544394 2.46891e-07 1.8623189e-06 -2.7949772e-07 -8.4214816e-07 -0.0065544394 0 3446700 -0.0065544402 -0.0065544402 2.4242243e-07 1.8289614e-06 -2.744624e-07 -8.2723174e-07 -0.0065544402 0 3446800 -0.0065544409 -0.0065544409 2.3806482e-07 1.7964846e-06 -2.69563e-07 -8.1272713e-07 -0.0065544409 0 3446900 -0.0065544416 -0.0065544416 2.3381534e-07 1.7648608e-06 -2.6479502e-07 -7.9861977e-07 -0.0065544416 0 3447000 -0.0065544423 -0.0065544423 2.2967121e-07 1.7340635e-06 -2.6015414e-07 -7.8489578e-07 -0.0065544423 0 3447100 -0.006554443 -0.006554443 2.2562971e-07 1.7040671e-06 -2.5563622e-07 -7.7154177e-07 -0.006554443 0 3447200 -0.0065544437 -0.0065544437 2.2168818e-07 1.6748468e-06 -2.5123726e-07 -7.5854496e-07 -0.0065544437 0 3447300 -0.0065544444 -0.0065544444 2.17844e-07 1.6463785e-06 -2.4695343e-07 -7.4589307e-07 -0.0065544444 0 3447400 -0.006554445 -0.006554445 2.1409463e-07 1.6186392e-06 -2.42781e-07 -7.3357433e-07 -0.006554445 0 3447500 -0.0065544457 -0.0065544457 2.1043756e-07 1.5916065e-06 -2.3871641e-07 -7.2157744e-07 -0.0065544457 0 3447600 -0.0065544463 -0.0065544463 2.0687036e-07 1.5652588e-06 -2.3475621e-07 -7.0989156e-07 -0.0065544463 0 3447700 -0.006554447 -0.006554447 2.0339063e-07 1.5395753e-06 -2.3089711e-07 -6.9850626e-07 -0.006554447 0 3447800 -0.0065544476 -0.0065544476 1.9999607e-07 1.5145356e-06 -2.2713588e-07 -6.8741156e-07 -0.0065544476 0 3447900 -0.0065544482 -0.0065544482 1.9668437e-07 1.4901205e-06 -2.2346948e-07 -6.7659785e-07 -0.0065544482 0 3448000 -0.0065544488 -0.0065544488 1.9345334e-07 1.4663109e-06 -2.1989492e-07 -6.6605592e-07 -0.0065544488 0 3448100 -0.0065544494 -0.0065544494 1.9030082e-07 1.4430886e-06 -2.1640932e-07 -6.5577687e-07 -0.0065544494 0 3448200 -0.00655445 -0.00655445 1.8722466e-07 1.4204362e-06 -2.1300997e-07 -6.457522e-07 -0.00655445 0 3448300 -0.0065544506 -0.0065544506 1.8422285e-07 1.3983364e-06 -2.0969415e-07 -6.359737e-07 -0.0065544506 0 3448400 -0.0065544512 -0.0065544512 1.8129336e-07 1.3767729e-06 -2.0645932e-07 -6.2643349e-07 -0.0065544512 0 3448500 -0.0065544518 -0.0065544518 1.7843422e-07 1.3557297e-06 -2.0330301e-07 -6.1712398e-07 -0.0065544518 0 3448600 -0.0065544523 -0.0065544523 1.7564355e-07 1.3351914e-06 -2.0022282e-07 -6.0803789e-07 -0.0065544523 0 3448700 -0.0065544529 -0.0065544529 1.7291949e-07 1.3151431e-06 -1.9721643e-07 -5.9916819e-07 -0.0065544529 0 3448800 -0.0065544535 -0.0065544535 1.7026023e-07 1.2955704e-06 -1.9428162e-07 -5.9050811e-07 -0.0065544535 0 3448900 -0.006554454 -0.006554454 1.67664e-07 1.2764594e-06 -1.9141624e-07 -5.8205115e-07 -0.006554454 0 3449000 -0.0065544546 -0.0065544546 1.6512912e-07 1.2577966e-06 -1.8861821e-07 -5.7379103e-07 -0.0065544546 0 3449100 -0.0065544551 -0.0065544551 1.6265389e-07 1.2395689e-06 -1.8588552e-07 -5.6572173e-07 -0.0065544551 0 3449200 -0.0065544556 -0.0065544556 1.602367e-07 1.2217638e-06 -1.8321624e-07 -5.5783741e-07 -0.0065544556 0 3449300 -0.0065544561 -0.0065544561 1.5787598e-07 1.2043689e-06 -1.806085e-07 -5.5013248e-07 -0.0065544561 0 3449400 -0.0065544567 -0.0065544567 1.5557019e-07 1.1873726e-06 -1.7806048e-07 -5.4260152e-07 -0.0065544567 0 3449500 -0.0065544572 -0.0065544572 1.5331784e-07 1.1707633e-06 -1.7557043e-07 -5.3523933e-07 -0.0065544572 0 3449600 -0.0065544577 -0.0065544577 1.5111747e-07 1.15453e-06 -1.7313669e-07 -5.2804088e-07 -0.0065544577 0 3449700 -0.0065544582 -0.0065544582 1.4896768e-07 1.138662e-06 -1.707576e-07 -5.2100132e-07 -0.0065544582 0 3449800 -0.0065544587 -0.0065544587 1.4686709e-07 1.1231488e-06 -1.6843159e-07 -5.1411598e-07 -0.0065544587 0 3449900 -0.0065544592 -0.0065544592 1.4481437e-07 1.1079806e-06 -1.6615714e-07 -5.0738034e-07 -0.0065544592 0 3450000 -0.0065544596 -0.0065544596 1.4280822e-07 1.0931475e-06 -1.6393276e-07 -5.0079006e-07 -0.0065544596 0 3450100 -0.0065544601 -0.0065544601 1.4084738e-07 1.0786401e-06 -1.6175704e-07 -4.9434093e-07 -0.0065544601 0 3450200 -0.0065544606 -0.0065544606 1.3893063e-07 1.0644494e-06 -1.596286e-07 -4.8802889e-07 -0.0065544606 0 3450300 -0.0065544611 -0.0065544611 1.3705677e-07 1.0505664e-06 -1.5754609e-07 -4.8185002e-07 -0.0065544611 0 3450400 -0.0065544615 -0.0065544615 1.3522465e-07 1.0369827e-06 -1.5550824e-07 -4.7580054e-07 -0.0065544615 0 3450500 -0.006554462 -0.006554462 1.3343314e-07 1.02369e-06 -1.5351378e-07 -4.6987679e-07 -0.006554462 0 3450600 -0.0065544624 -0.0065544624 1.3168115e-07 1.0106802e-06 -1.5156153e-07 -4.6407526e-07 -0.0065544624 0 3450700 -0.0065544629 -0.0065544629 1.2996762e-07 9.9794567e-07 -1.4965029e-07 -4.5839251e-07 -0.0065544629 0 3450800 -0.0065544633 -0.0065544633 1.2829152e-07 9.8547876e-07 -1.4777895e-07 -4.5282526e-07 -0.0065544633 0 3450900 -0.0065544638 -0.0065544638 1.2665184e-07 9.7327223e-07 -1.4594641e-07 -4.4737031e-07 -0.0065544638 0 3451000 -0.0065544642 -0.0065544642 1.2504761e-07 9.6131901e-07 -1.441516e-07 -4.4202458e-07 -0.0065544642 0 3451100 -0.0065544646 -0.0065544646 1.2347789e-07 9.4961226e-07 -1.4239349e-07 -4.3678509e-07 -0.0065544646 0 3451200 -0.0065544651 -0.0065544651 1.2194175e-07 9.3814534e-07 -1.4067111e-07 -4.3164898e-07 -0.0065544651 0 3451300 -0.0065544655 -0.0065544655 1.204383e-07 9.2691182e-07 -1.3898348e-07 -4.2661343e-07 -0.0065544655 0 3451400 -0.0065544659 -0.0065544659 1.1896669e-07 9.1590548e-07 -1.3732967e-07 -4.2167574e-07 -0.0065544659 0 3451485 -0.0065544663 -0.0065544663 1.177402e-07 9.0672419e-07 -1.3594985e-07 -4.1755373e-07 -0.0065544663 0 Loop time of 43.7495 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655436643742 -0.0065544662507 -0.00655446625483 Force two-norm initial, final = 1.9037e-05 2.03128e-06 Force max component initial, final = 1.65284e-05 4.73397e-07 Final line search alpha, max atom move = 1 4.73397e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.502 | 39.502 | 39.502 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0191 | 1.0191 | 1.0191 | 0.0 | 2.33 Output | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.01 Modify | 0.04346 | 0.04346 | 0.04346 | 0.0 | 0.10 Other | | 3.182 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3451485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3451485 -0.0065533204 -0.0065533204 0.0016257511 -0.00081679968 0.00095447744 0.0047395755 -0.0065533204 0 3451500 -0.0065533215 -0.0065533215 0.00018833873 -0.0006526915 5.6377608e-05 0.0011613301 -0.0065533215 0 3451600 -0.006553323 -0.006553323 5.2801523e-07 2.8055874e-06 1.248687e-07 -1.3464104e-06 -0.006553323 0 3451700 -0.0065533243 -0.0065533243 5.1664812e-07 3.8395319e-06 -5.9625464e-07 -1.6933329e-06 -0.0065533243 0 3451800 -0.0065533257 -0.0065533257 5.0568951e-07 3.7482823e-06 -5.834522e-07 -1.6477616e-06 -0.0065533257 0 3451900 -0.0065533269 -0.0065533269 4.9494929e-07 3.6572931e-06 -5.6858203e-07 -1.6038632e-06 -0.0065533269 0 3452000 -0.0065533282 -0.0065533282 4.8442987e-07 3.5691232e-06 -5.5420979e-07 -1.5616238e-06 -0.0065533282 0 3452100 -0.0065533294 -0.0065533294 4.7413097e-07 3.4836825e-06 -5.403229e-07 -1.5209667e-06 -0.0065533294 0 3452200 -0.0065533305 -0.0065533305 4.6405188e-07 3.4008773e-06 -5.2690208e-07 -1.4818196e-06 -0.0065533305 0 3452300 -0.0065533317 -0.0065533317 4.5419143e-07 3.3206169e-06 -5.1392894e-07 -1.4441137e-06 -0.0065533317 0 3452400 -0.0065533328 -0.0065533328 4.4454811e-07 3.2428144e-06 -5.0138591e-07 -1.4077842e-06 -0.0065533328 0 3452500 -0.0065533338 -0.0065533338 4.3512008e-07 3.1673859e-06 -4.8925619e-07 -1.3727695e-06 -0.0065533338 0 3452600 -0.0065533349 -0.0065533349 4.2590515e-07 3.0942504e-06 -4.7752378e-07 -1.3390112e-06 -0.0065533349 0 3452700 -0.0065533359 -0.0065533359 4.1690095e-07 3.0233301e-06 -4.6617333e-07 -1.3064539e-06 -0.0065533359 0 3452800 -0.0065533369 -0.0065533369 4.0810484e-07 2.9545499e-06 -4.5519021e-07 -1.2750452e-06 -0.0065533369 0 3452900 -0.0065533378 -0.0065533378 3.9951399e-07 2.8878376e-06 -4.4456043e-07 -1.2447352e-06 -0.0065533378 0 3453000 -0.0065533388 -0.0065533388 3.911254e-07 2.8231233e-06 -4.342706e-07 -1.2154765e-06 -0.0065533388 0 3453100 -0.0065533397 -0.0065533397 3.8293591e-07 2.76034e-06 -4.2430792e-07 -1.1872243e-06 -0.0065533397 0 3453200 -0.0065533406 -0.0065533406 3.7494227e-07 2.6994228e-06 -4.1466012e-07 -1.1599359e-06 -0.0065533406 0 3453300 -0.0065533415 -0.0065533415 3.671411e-07 2.6403094e-06 -4.0531547e-07 -1.1335706e-06 -0.0065533415 0 3453400 -0.0065533423 -0.0065533423 3.5952896e-07 2.5829395e-06 -3.9626275e-07 -1.1080899e-06 -0.0065533423 0 3453500 -0.0065533432 -0.0065533432 3.5210229e-07 2.5272551e-06 -3.8749119e-07 -1.083457e-06 -0.0065533432 0 3453600 -0.006553344 -0.006553344 3.4485754e-07 2.4732002e-06 -3.7899049e-07 -1.0596371e-06 -0.006553344 0 3453700 -0.0065533448 -0.0065533448 3.3779109e-07 2.420721e-06 -3.7075077e-07 -1.0365969e-06 -0.0065533448 0 3453800 -0.0065533456 -0.0065533456 3.3089928e-07 2.3697652e-06 -3.6276258e-07 -1.0143048e-06 -0.0065533456 0 3453900 -0.0065533464 -0.0065533464 3.2417847e-07 2.3202829e-06 -3.5501682e-07 -9.9273064e-07 -0.0065533464 0 3454000 -0.0065533471 -0.0065533471 3.1762497e-07 2.2722254e-06 -3.475048e-07 -9.7184567e-07 -0.0065533471 0 3454100 -0.0065533479 -0.0065533479 3.1123515e-07 2.2255462e-06 -3.4021818e-07 -9.5162256e-07 -0.0065533479 0 3454200 -0.0065533486 -0.0065533486 3.0500534e-07 2.1802001e-06 -3.3314893e-07 -9.3203517e-07 -0.0065533486 0 3454300 -0.0065533493 -0.0065533493 2.989319e-07 2.1361437e-06 -3.2628939e-07 -9.1305865e-07 -0.0065533493 0 3454400 -0.00655335 -0.00655335 2.9301123e-07 2.0933351e-06 -3.1963216e-07 -8.9466924e-07 -0.00655335 0 3454500 -0.0065533507 -0.0065533507 2.8723976e-07 2.0517337e-06 -3.1317017e-07 -8.7684428e-07 -0.0065533507 0 3454600 -0.0065533514 -0.0065533514 2.8161394e-07 2.0113005e-06 -3.068966e-07 -8.5956213e-07 -0.0065533514 0 3454700 -0.006553352 -0.006553352 2.7613028e-07 1.9719979e-06 -3.0080494e-07 -8.4280212e-07 -0.006553352 0 3454800 -0.0065533527 -0.0065533527 2.7078532e-07 1.9337894e-06 -2.9488891e-07 -8.2654452e-07 -0.0065533527 0 3454900 -0.0065533533 -0.0065533533 2.6557564e-07 1.8966398e-06 -2.8914246e-07 -8.1077045e-07 -0.0065533533 0 3455000 -0.006553354 -0.006553354 2.6049791e-07 1.8605154e-06 -2.8355979e-07 -7.954619e-07 -0.006553354 0 3455100 -0.0065533546 -0.0065533546 2.555488e-07 1.8253834e-06 -2.7813535e-07 -7.8060161e-07 -0.0065533546 0 3455200 -0.0065533552 -0.0065533552 2.5072507e-07 1.7912121e-06 -2.7286376e-07 -7.661731e-07 -0.0065533552 0 3455300 -0.0065533558 -0.0065533558 2.4602354e-07 1.7579711e-06 -2.6773988e-07 -7.5216058e-07 -0.0065533558 0 3455400 -0.0065533564 -0.0065533564 2.4144105e-07 1.7256308e-06 -2.6275874e-07 -7.3854895e-07 -0.0065533564 0 3455500 -0.006553357 -0.006553357 2.3697455e-07 1.694163e-06 -2.5791558e-07 -7.2532374e-07 -0.006553357 0 3455600 -0.0065533576 -0.0065533576 2.3262101e-07 1.66354e-06 -2.5320579e-07 -7.1247113e-07 -0.0065533576 0 3455700 -0.0065533581 -0.0065533581 2.283775e-07 1.6337353e-06 -2.4862498e-07 -6.9997783e-07 -0.0065533581 0 3455800 -0.0065533587 -0.0065533587 2.2424109e-07 1.6047233e-06 -2.4416889e-07 -6.8783115e-07 -0.0065533587 0 3455900 -0.0065533592 -0.0065533592 2.20209e-07 1.5764793e-06 -2.3983341e-07 -6.7601887e-07 -0.0065533592 0 3456000 -0.0065533598 -0.0065533598 2.1627843e-07 1.5489792e-06 -2.356146e-07 -6.6452936e-07 -0.0065533598 0 3456100 -0.0065533603 -0.0065533603 2.1244668e-07 1.5222001e-06 -2.3150868e-07 -6.533514e-07 -0.0065533603 0 3456200 -0.0065533609 -0.0065533609 2.0871112e-07 1.4961196e-06 -2.2751198e-07 -6.4247423e-07 -0.0065533609 0 3456300 -0.0065533614 -0.0065533614 2.0506916e-07 1.470716e-06 -2.2362098e-07 -6.3188757e-07 -0.0065533614 0 3456400 -0.0065533619 -0.0065533619 2.0151828e-07 1.4459686e-06 -2.1983228e-07 -6.215815e-07 -0.0065533619 0 3456500 -0.0065533624 -0.0065533624 1.9805603e-07 1.4218572e-06 -2.161426e-07 -6.1154655e-07 -0.0065533624 0 3456600 -0.0065533629 -0.0065533629 1.9468001e-07 1.3983624e-06 -2.1254878e-07 -6.0177356e-07 -0.0065533629 0 3456700 -0.0065533634 -0.0065533634 1.9138786e-07 1.3754652e-06 -2.0904781e-07 -5.9225381e-07 -0.0065533634 0 3456800 -0.0065533639 -0.0065533639 1.8817732e-07 1.3531475e-06 -2.0563673e-07 -5.8297886e-07 -0.0065533639 0 3456900 -0.0065533644 -0.0065533644 1.8504615e-07 1.3313918e-06 -2.0231272e-07 -5.7394064e-07 -0.0065533644 0 3457000 -0.0065533649 -0.0065533649 1.819922e-07 1.310181e-06 -1.9907306e-07 -5.6513137e-07 -0.0065533649 0 3457100 -0.0065533654 -0.0065533654 1.7901335e-07 1.2894987e-06 -1.959151e-07 -5.5654357e-07 -0.0065533654 0 3457200 -0.0065533658 -0.0065533658 1.7610754e-07 1.269329e-06 -1.9283631e-07 -5.4817005e-07 -0.0065533658 0 3457300 -0.0065533663 -0.0065533663 1.7327278e-07 1.2496565e-06 -1.8983423e-07 -5.400039e-07 -0.0065533663 0 3457400 -0.0065533667 -0.0065533667 1.7050711e-07 1.2304663e-06 -1.8690652e-07 -5.3203849e-07 -0.0065533667 0 3457500 -0.0065533672 -0.0065533672 1.6780862e-07 1.2117442e-06 -1.8405089e-07 -5.242674e-07 -0.0065533672 0 3457600 -0.0065533676 -0.0065533676 1.6517551e-07 1.1934761e-06 -1.8126511e-07 -5.1668446e-07 -0.0065533676 0 3457700 -0.0065533681 -0.0065533681 1.6260593e-07 1.1756487e-06 -1.785471e-07 -5.0928378e-07 -0.0065533681 0 3457800 -0.0065533685 -0.0065533685 1.6009816e-07 1.1582488e-06 -1.7589476e-07 -5.020596e-07 -0.0065533685 0 3457900 -0.006553369 -0.006553369 1.576505e-07 1.1412641e-06 -1.7330614e-07 -4.9500644e-07 -0.006553369 0 3458000 -0.0065533694 -0.0065533694 1.5526129e-07 1.1246822e-06 -1.7077932e-07 -4.8811901e-07 -0.0065533694 0 3458100 -0.0065533698 -0.0065533698 1.5292892e-07 1.1084914e-06 -1.6831243e-07 -4.8139221e-07 -0.0065533698 0 3458200 -0.0065533702 -0.0065533702 1.5065183e-07 1.0926803e-06 -1.659037e-07 -4.7482111e-07 -0.0065533702 0 3458300 -0.0065533706 -0.0065533706 1.4842851e-07 1.0772379e-06 -1.635514e-07 -4.6840096e-07 -0.0065533706 0 3458400 -0.0065533711 -0.0065533711 1.4625746e-07 1.0621534e-06 -1.6125386e-07 -4.621272e-07 -0.0065533711 0 3458500 -0.0065533715 -0.0065533715 1.4413727e-07 1.0474167e-06 -1.5900946e-07 -4.5599541e-07 -0.0065533715 0 3458600 -0.0065533719 -0.0065533719 1.4206653e-07 1.0330176e-06 -1.5681665e-07 -4.5000135e-07 -0.0065533719 0 3458700 -0.0065533723 -0.0065533723 1.4004389e-07 1.0189465e-06 -1.5467394e-07 -4.4414092e-07 -0.0065533723 0 3458800 -0.0065533727 -0.0065533727 1.3806803e-07 1.0051941e-06 -1.5257983e-07 -4.3841015e-07 -0.0065533727 0 3458900 -0.0065533731 -0.0065533731 1.3613765e-07 9.9175114e-07 -1.5053295e-07 -4.3280523e-07 -0.0065533731 0 3459000 -0.0065533734 -0.0065533734 1.3425154e-07 9.7860902e-07 -1.4853192e-07 -4.2732248e-07 -0.0065533734 0 3459100 -0.0065533738 -0.0065533738 1.3240847e-07 9.6575917e-07 -1.4657543e-07 -4.2195833e-07 -0.0065533738 0 3459200 -0.0065533742 -0.0065533742 1.3060727e-07 9.5319335e-07 -1.446622e-07 -4.1670934e-07 -0.0065533742 0 3459300 -0.0065533746 -0.0065533746 1.2884681e-07 9.4090361e-07 -1.42791e-07 -4.115722e-07 -0.0065533746 0 3459400 -0.0065533749 -0.0065533749 1.2712596e-07 9.2888223e-07 -1.4096064e-07 -4.0654371e-07 -0.0065533749 0 3459500 -0.0065533753 -0.0065533753 1.2544366e-07 9.1712171e-07 -1.3916996e-07 -4.0162077e-07 -0.0065533753 0 3459600 -0.0065533757 -0.0065533757 1.2379886e-07 9.0561483e-07 -1.3741785e-07 -3.9680039e-07 -0.0065533757 0 3459700 -0.006553376 -0.006553376 1.2219054e-07 8.9435455e-07 -1.3570324e-07 -3.9207968e-07 -0.006553376 0 3459800 -0.0065533764 -0.0065533764 1.2061773e-07 8.833341e-07 -1.3402506e-07 -3.8745584e-07 -0.0065533764 0 3459900 -0.0065533768 -0.0065533768 1.1907946e-07 8.7254689e-07 -1.3238231e-07 -3.8292618e-07 -0.0065533768 0 3460000 -0.0065533771 -0.0065533771 1.175748e-07 8.6198651e-07 -1.3077402e-07 -3.7848809e-07 -0.0065533771 0 3460100 -0.0065533775 -0.0065533775 1.1610284e-07 8.516468e-07 -1.2919923e-07 -3.7413903e-07 -0.0065533775 0 3460200 -0.0065533778 -0.0065533778 1.1466273e-07 8.4152177e-07 -1.2765701e-07 -3.6987657e-07 -0.0065533778 0 3460300 -0.0065533781 -0.0065533781 1.1325359e-07 8.3160561e-07 -1.261465e-07 -3.6569835e-07 -0.0065533781 0 3460400 -0.0065533785 -0.0065533785 1.1187459e-07 8.2189269e-07 -1.2466682e-07 -3.6160209e-07 -0.0065533785 0 3460500 -0.0065533788 -0.0065533788 1.1052496e-07 8.1237757e-07 -1.2321712e-07 -3.5758556e-07 -0.0065533788 0 3460600 -0.0065533792 -0.0065533792 1.0920388e-07 8.0305493e-07 -1.2179663e-07 -3.5364664e-07 -0.0065533792 0 3460700 -0.0065533795 -0.0065533795 1.0791062e-07 7.9391967e-07 -1.2040454e-07 -3.4978325e-07 -0.0065533795 0 3460800 -0.0065533798 -0.0065533798 1.0664444e-07 7.849668e-07 -1.190401e-07 -3.4599338e-07 -0.0065533798 0 3460900 -0.0065533801 -0.0065533801 1.0540462e-07 7.7619152e-07 -1.1770257e-07 -3.4227511e-07 -0.0065533801 0 3461000 -0.0065533805 -0.0065533805 1.0419045e-07 7.6758916e-07 -1.1639125e-07 -3.3862655e-07 -0.0065533805 0 3461100 -0.0065533808 -0.0065533808 1.0300129e-07 7.5915517e-07 -1.1510543e-07 -3.3504587e-07 -0.0065533808 0 3461200 -0.0065533811 -0.0065533811 1.0183646e-07 7.5088515e-07 -1.1384445e-07 -3.3153132e-07 -0.0065533811 0 3461300 -0.0065533814 -0.0065533814 1.0069533e-07 7.4277486e-07 -1.1260767e-07 -3.280812e-07 -0.0065533814 0 3461400 -0.0065533817 -0.0065533817 9.9577294e-08 7.3482016e-07 -1.1139444e-07 -3.2469384e-07 -0.0065533817 0 3461485 -0.006553382 -0.006553382 9.8644657e-08 7.2817799e-07 -1.1038129e-07 -3.2186274e-07 -0.006553382 0 Loop time of 43.7223 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655332037014 -0.0065533819745 -0.00655338197757 Force two-norm initial, final = 1.35078e-05 1.75275e-06 Force max component initial, final = 1.25254e-05 3.92421e-07 Final line search alpha, max atom move = 1 3.92421e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4232 | 1.4232 | 1.4232 | 0.0 | 3.25 Output | 0.0034361 | 0.0034361 | 0.0034361 | 0.0 | 0.01 Modify | 0.0637 | 0.0637 | 0.0637 | 0.0 | 0.15 Other | | 3.138 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3461485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461485 -0.0065530871 -0.0065530871 0.00041922421 -0.00045624045 0.00032581165 0.0013881014 -0.0065530871 0 3461500 -0.0065530873 -0.0065530873 4.8742101e-05 -0.00026047135 5.584964e-05 0.00035084801 -0.0065530873 0 3461600 -0.0065530877 -0.0065530877 2.5869446e-07 1.2620352e-06 1.0356348e-07 -5.8951535e-07 -0.0065530877 0 3461700 -0.0065530882 -0.0065530882 2.534346e-07 1.712571e-06 -2.6035757e-07 -6.9190966e-07 -0.0065530882 0 3461800 -0.0065530887 -0.0065530887 2.481858e-07 1.6782592e-06 -2.5605767e-07 -6.7764413e-07 -0.0065530887 0 3461900 -0.0065530891 -0.0065530891 2.4307457e-07 1.6437647e-06 -2.507145e-07 -6.6382652e-07 -0.0065530891 0 3462000 -0.0065530895 -0.0065530895 2.3809852e-07 1.6102659e-06 -2.4552824e-07 -6.5044213e-07 -0.0065530895 0 3462100 -0.00655309 -0.00655309 2.3325421e-07 1.5777336e-06 -2.4049679e-07 -6.3747415e-07 -0.00655309 0 3462200 -0.0065530904 -0.0065530904 2.2853825e-07 1.5461361e-06 -2.3561478e-07 -6.249066e-07 -0.0065530904 0 3462300 -0.0065530908 -0.0065530908 2.2394729e-07 1.5154432e-06 -2.3087699e-07 -6.1272429e-07 -0.0065530908 0 3462400 -0.0065530912 -0.0065530912 2.1947806e-07 1.4856253e-06 -2.2627847e-07 -6.0091263e-07 -0.0065530912 0 3462500 -0.0065530916 -0.0065530916 2.1512733e-07 1.4566541e-06 -2.2181442e-07 -5.8945771e-07 -0.0065530916 0 3462600 -0.006553092 -0.006553092 2.1089197e-07 1.4285023e-06 -2.1748022e-07 -5.7834619e-07 -0.006553092 0 3462700 -0.0065530924 -0.0065530924 2.0676886e-07 1.4011434e-06 -2.1327146e-07 -5.6756536e-07 -0.0065530924 0 3462800 -0.0065530928 -0.0065530928 2.0275501e-07 1.3745519e-06 -2.0918385e-07 -5.5710302e-07 -0.0065530928 0 3462900 -0.0065530932 -0.0065530932 1.9884744e-07 1.3487031e-06 -2.0521332e-07 -5.4694751e-07 -0.0065530932 0 3463000 -0.0065530936 -0.0065530936 1.9504326e-07 1.3235733e-06 -2.0135588e-07 -5.3708765e-07 -0.0065530936 0 3463100 -0.006553094 -0.006553094 1.9133965e-07 1.2991394e-06 -1.9760776e-07 -5.2751274e-07 -0.006553094 0 3463200 -0.0065530943 -0.0065530943 1.8773382e-07 1.2753793e-06 -1.9396529e-07 -5.1821256e-07 -0.0065530943 0 3463300 -0.0065530947 -0.0065530947 1.8422309e-07 1.2522715e-06 -1.9042495e-07 -5.0917725e-07 -0.0065530947 0 3463400 -0.0065530951 -0.0065530951 1.8080483e-07 1.2297952e-06 -1.8698334e-07 -5.0039741e-07 -0.0065530951 0 3463500 -0.0065530954 -0.0065530954 1.7747645e-07 1.2079306e-06 -1.8363721e-07 -4.91864e-07 -0.0065530954 0 3463600 -0.0065530958 -0.0065530958 1.7423545e-07 1.1866582e-06 -1.803834e-07 -4.835684e-07 -0.0065530958 0 3463700 -0.0065530961 -0.0065530961 1.710794e-07 1.1659594e-06 -1.7721889e-07 -4.7550227e-07 -0.0065530961 0 3463800 -0.0065530964 -0.0065530964 1.6800589e-07 1.1458161e-06 -1.7414074e-07 -4.6765766e-07 -0.0065530964 0 3463900 -0.0065530968 -0.0065530968 1.6501261e-07 1.1262109e-06 -1.7114614e-07 -4.6002692e-07 -0.0065530968 0 3464000 -0.0065530971 -0.0065530971 1.6209731e-07 1.107127e-06 -1.6823238e-07 -4.5260271e-07 -0.0065530971 0 3464100 -0.0065530974 -0.0065530974 1.5925777e-07 1.0885481e-06 -1.6539685e-07 -4.4537796e-07 -0.0065530974 0 3464200 -0.0065530978 -0.0065530978 1.5649186e-07 1.0704585e-06 -1.6263701e-07 -4.3834593e-07 -0.0065530978 0 3464300 -0.0065530981 -0.0065530981 1.5379747e-07 1.052843e-06 -1.5995045e-07 -4.3150009e-07 -0.0065530981 0 3464400 -0.0065530984 -0.0065530984 1.511726e-07 1.0356868e-06 -1.573348e-07 -4.2483419e-07 -0.0065530984 0 3464500 -0.0065530987 -0.0065530987 1.4861526e-07 1.0189758e-06 -1.5478782e-07 -4.1834225e-07 -0.0065530987 0 3464600 -0.006553099 -0.006553099 1.461235e-07 1.0026963e-06 -1.5230733e-07 -4.1201848e-07 -0.006553099 0 3464700 -0.0065530994 -0.0065530994 1.436955e-07 9.86835e-07 -1.498912e-07 -4.058573e-07 -0.0065530994 0 3464800 -0.0065530997 -0.0065530997 1.4132941e-07 9.7137906e-07 -1.4753742e-07 -3.9985341e-07 -0.0065530997 0 3464900 -0.0065531 -0.0065531 1.3902348e-07 9.563161e-07 -1.4524402e-07 -3.9400165e-07 -0.0065531 0 3465000 -0.0065531003 -0.0065531003 1.3677598e-07 9.4163413e-07 -1.4300912e-07 -3.8829707e-07 -0.0065531003 0 3465100 -0.0065531006 -0.0065531006 1.3458525e-07 9.2732156e-07 -1.4083088e-07 -3.8273493e-07 -0.0065531006 0 3465200 -0.0065531009 -0.0065531009 1.3244966e-07 9.1336718e-07 -1.3870754e-07 -3.7731065e-07 -0.0065531009 0 3465300 -0.0065531012 -0.0065531012 1.3036765e-07 8.9976016e-07 -1.3663742e-07 -3.720198e-07 -0.0065531012 0 3465400 -0.0065531014 -0.0065531014 1.2833767e-07 8.8649002e-07 -1.3461885e-07 -3.6685815e-07 -0.0065531014 0 3465500 -0.0065531017 -0.0065531017 1.2635826e-07 8.7354663e-07 -1.3265026e-07 -3.6182161e-07 -0.0065531017 0 3465600 -0.006553102 -0.006553102 1.2442794e-07 8.6092017e-07 -1.3073012e-07 -3.5690625e-07 -0.006553102 0 3465700 -0.0065531023 -0.0065531023 1.2254533e-07 8.4860117e-07 -1.2885693e-07 -3.5210825e-07 -0.0065531023 0 3465800 -0.0065531026 -0.0065531026 1.2070907e-07 8.3658046e-07 -1.2702928e-07 -3.4742396e-07 -0.0065531026 0 3465900 -0.0065531029 -0.0065531029 1.1891784e-07 8.2484917e-07 -1.2524579e-07 -3.4284988e-07 -0.0065531029 0 3466000 -0.0065531031 -0.0065531031 1.1717034e-07 8.1339872e-07 -1.2350511e-07 -3.3838258e-07 -0.0065531031 0 3466100 -0.0065531034 -0.0065531034 1.1546534e-07 8.0222079e-07 -1.2180597e-07 -3.340188e-07 -0.0065531034 0 3466200 -0.0065531037 -0.0065531037 1.1380163e-07 7.9130736e-07 -1.201471e-07 -3.2975537e-07 -0.0065531037 0 3466300 -0.0065531039 -0.0065531039 1.1217803e-07 7.8065066e-07 -1.1852733e-07 -3.2558925e-07 -0.0065531039 0 3466400 -0.0065531042 -0.0065531042 1.105934e-07 7.7024317e-07 -1.1694547e-07 -3.2151751e-07 -0.0065531042 0 3466500 -0.0065531045 -0.0065531045 1.0904665e-07 7.600776e-07 -1.154004e-07 -3.1753726e-07 -0.0065531045 0 3466600 -0.0065531047 -0.0065531047 1.0753668e-07 7.5014691e-07 -1.1389105e-07 -3.1364583e-07 -0.0065531047 0 3466700 -0.006553105 -0.006553105 1.0606246e-07 7.4044427e-07 -1.1241634e-07 -3.0984055e-07 -0.006553105 0 3466800 -0.0065531052 -0.0065531052 1.0462299e-07 7.3096311e-07 -1.1097528e-07 -3.0611885e-07 -0.0065531052 0 3466900 -0.0065531055 -0.0065531055 1.0321728e-07 7.21697e-07 -1.0956687e-07 -3.024783e-07 -0.0065531055 0 3467000 -0.0065531057 -0.0065531057 1.0184438e-07 7.1263981e-07 -1.0819015e-07 -2.989165e-07 -0.0065531057 0 3467100 -0.006553106 -0.006553106 1.0050337e-07 7.0378551e-07 -1.0684424e-07 -2.9543116e-07 -0.006553106 0 3467200 -0.0065531062 -0.0065531062 9.9193351e-08 6.9512833e-07 -1.0552822e-07 -2.9202005e-07 -0.0065531062 0 3467300 -0.0065531065 -0.0065531065 9.7913453e-08 6.8666264e-07 -1.0424123e-07 -2.8868105e-07 -0.0065531065 0 3467400 -0.0065531067 -0.0065531067 9.6662831e-08 6.7838301e-07 -1.0298244e-07 -2.8541208e-07 -0.0065531067 0 3467500 -0.006553107 -0.006553107 9.5440678e-08 6.702842e-07 -1.0175105e-07 -2.8221112e-07 -0.006553107 0 3467600 -0.0065531072 -0.0065531072 9.4246179e-08 6.6236108e-07 -1.0054628e-07 -2.7907626e-07 -0.0065531072 0 3467700 -0.0065531074 -0.0065531074 9.3078585e-08 6.5460874e-07 -9.9367371e-08 -2.7600562e-07 -0.0065531074 0 3467800 -0.0065531077 -0.0065531077 9.1937142e-08 6.4702242e-07 -9.8213601e-08 -2.7299739e-07 -0.0065531077 0 3467900 -0.0065531079 -0.0065531079 9.0821122e-08 6.3959745e-07 -9.7084256e-08 -2.7004983e-07 -0.0065531079 0 3468000 -0.0065531081 -0.0065531081 8.972982e-08 6.3232935e-07 -9.597865e-08 -2.6716124e-07 -0.0065531081 0 3468100 -0.0065531084 -0.0065531084 8.8662557e-08 6.252138e-07 -9.4896134e-08 -2.6433e-07 -0.0065531084 0 3468200 -0.0065531086 -0.0065531086 8.7618675e-08 6.1824659e-07 -9.3836047e-08 -2.6155452e-07 -0.0065531086 0 3468300 -0.0065531088 -0.0065531088 8.6597526e-08 6.1142363e-07 -9.2797791e-08 -2.5883326e-07 -0.0065531088 0 3468400 -0.0065531091 -0.0065531091 8.5598496e-08 6.0474098e-07 -9.1780736e-08 -2.5616475e-07 -0.0065531091 0 3468500 -0.0065531093 -0.0065531093 8.462096e-08 5.9819478e-07 -9.0784329e-08 -2.5354757e-07 -0.0065531093 0 3468600 -0.0065531095 -0.0065531095 8.3664354e-08 5.9178137e-07 -8.9807989e-08 -2.5098032e-07 -0.0065531095 0 3468700 -0.0065531097 -0.0065531097 8.2728096e-08 5.8549711e-07 -8.8851175e-08 -2.4846165e-07 -0.0065531097 0 3468800 -0.0065531099 -0.0065531099 8.181164e-08 5.7933856e-07 -8.7913363e-08 -2.4599028e-07 -0.0065531099 0 3468900 -0.0065531102 -0.0065531102 8.0914447e-08 5.733023e-07 -8.699402e-08 -2.4356494e-07 -0.0065531102 0 3469000 -0.0065531104 -0.0065531104 8.0035991e-08 5.6738507e-07 -8.6092679e-08 -2.4118442e-07 -0.0065531104 0 3469100 -0.0065531106 -0.0065531106 7.9175784e-08 5.6158372e-07 -8.520884e-08 -2.3884753e-07 -0.0065531106 0 3469200 -0.0065531108 -0.0065531108 7.8333331e-08 5.5589514e-07 -8.4342022e-08 -2.3655312e-07 -0.0065531108 0 3469300 -0.006553111 -0.006553111 7.7508139e-08 5.5031636e-07 -8.3491812e-08 -2.3430013e-07 -0.006553111 0 3469400 -0.0065531112 -0.0065531112 7.6699773e-08 5.4484449e-07 -8.2657742e-08 -2.3208743e-07 -0.0065531112 0 3469500 -0.0065531114 -0.0065531114 7.5907766e-08 5.3947672e-07 -8.1839398e-08 -2.2991402e-07 -0.0065531114 0 3469600 -0.0065531116 -0.0065531116 7.5131696e-08 5.3421033e-07 -8.1036368e-08 -2.2777887e-07 -0.0065531116 0 3469700 -0.0065531118 -0.0065531118 7.4371133e-08 5.2904269e-07 -8.0248254e-08 -2.2568104e-07 -0.0065531118 0 3469800 -0.006553112 -0.006553112 7.3625672e-08 5.2397122e-07 -7.947466e-08 -2.2361955e-07 -0.006553112 0 3469900 -0.0065531122 -0.0065531122 7.289493e-08 5.1899348e-07 -7.8715214e-08 -2.2159348e-07 -0.0065531122 0 3470000 -0.0065531124 -0.0065531124 7.2178495e-08 5.1410701e-07 -7.7969566e-08 -2.1960196e-07 -0.0065531124 0 3470100 -0.0065531126 -0.0065531126 7.1476012e-08 5.0930951e-07 -7.7237345e-08 -2.1764413e-07 -0.0065531126 0 3470200 -0.0065531128 -0.0065531128 7.0787111e-08 5.045987e-07 -7.6518213e-08 -2.1571916e-07 -0.0065531128 0 3470300 -0.006553113 -0.006553113 7.0111439e-08 4.9997238e-07 -7.5811858e-08 -2.1382621e-07 -0.006553113 0 3470400 -0.0065531132 -0.0065531132 6.9448661e-08 4.9542843e-07 -7.5117928e-08 -2.1196452e-07 -0.0065531132 0 3470500 -0.0065531134 -0.0065531134 6.8798436e-08 4.9096475e-07 -7.4436126e-08 -2.1013331e-07 -0.0065531134 0 3470600 -0.0065531136 -0.0065531136 6.816045e-08 4.8657936e-07 -7.3766149e-08 -2.0833186e-07 -0.0065531136 0 3470700 -0.0065531138 -0.0065531138 6.7534389e-08 4.822703e-07 -7.3107699e-08 -2.0655944e-07 -0.0065531138 0 3470800 -0.006553114 -0.006553114 6.6919944e-08 4.7803568e-07 -7.2460491e-08 -2.0481536e-07 -0.006553114 0 3470900 -0.0065531142 -0.0065531142 6.6316818e-08 4.7387365e-07 -7.1824249e-08 -2.0309894e-07 -0.0065531142 0 3471000 -0.0065531144 -0.0065531144 6.5724734e-08 4.6978242e-07 -7.1198704e-08 -2.0140951e-07 -0.0065531144 0 3471100 -0.0065531146 -0.0065531146 6.5143404e-08 4.6576028e-07 -7.0583593e-08 -1.9974647e-07 -0.0065531146 0 3471200 -0.0065531147 -0.0065531147 6.4572563e-08 4.6180553e-07 -6.9978668e-08 -1.9810917e-07 -0.0065531147 0 3471300 -0.0065531149 -0.0065531149 6.401196e-08 4.5791657e-07 -6.9383673e-08 -1.9649702e-07 -0.0065531149 0 3471400 -0.0065531151 -0.0065531151 6.3461318e-08 4.5409176e-07 -6.879838e-08 -1.9490942e-07 -0.0065531151 0 3471485 -0.0065531153 -0.0065531153 6.3000932e-08 4.5088998e-07 -6.8308326e-08 -1.9357886e-07 -0.0065531153 0 Loop time of 43.7983 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655308710707 -0.0065531152581 -0.0065531152599 Force two-norm initial, final = 4.5219e-06 1.34232e-06 Force max component initial, final = 3.66881e-06 2.7212e-07 Final line search alpha, max atom move = 1 2.7212e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.49 | 39.49 | 39.49 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91738 | 0.91738 | 0.91738 | 0.0 | 2.09 Output | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Modify | 0.071969 | 0.071969 | 0.071969 | 0.0 | 0.16 Other | | 3.295 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3471485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3471485 -0.0065534142 -0.0065534142 -0.00041710117 0.00031214974 -0.00027727672 -0.0012861765 -0.0065534142 0 3471500 -0.0065534143 -0.0065534143 -4.8367651e-05 0.00020678335 -3.1457672e-05 -0.00032042863 -0.0065534143 0 3471600 -0.0065534144 -0.0065534144 -8.0302698e-08 1.8010337e-08 -2.1676441e-07 -4.2154026e-08 -0.0065534144 0 3471700 -0.0065534146 -0.0065534146 -7.6878221e-08 -3.3660309e-07 4.4167623e-08 6.1800804e-08 -0.0065534146 0 3471800 -0.0065534148 -0.0065534148 -7.3493471e-08 -3.2010018e-07 4.2634921e-08 5.698485e-08 -0.0065534148 0 3471900 -0.0065534149 -0.0065534149 -7.0225278e-08 -3.0327401e-07 4.0291509e-08 5.230667e-08 -0.0065534149 0 3472000 -0.0065534151 -0.0065534151 -6.7070169e-08 -2.8700913e-07 3.8022736e-08 4.7775883e-08 -0.0065534151 0 3472100 -0.0065534153 -0.0065534153 -6.4024027e-08 -2.7128941e-07 3.5828797e-08 4.3388531e-08 -0.0065534153 0 3472200 -0.0065534154 -0.0065534154 -6.1082893e-08 -2.5609686e-07 3.3707347e-08 3.9140832e-08 -0.0065534154 0 3472300 -0.0065534156 -0.0065534156 -5.8242936e-08 -2.4141401e-07 3.1656123e-08 3.5029075e-08 -0.0065534156 0 3472400 -0.0065534157 -0.0065534157 -5.5500525e-08 -2.2722405e-07 2.9672904e-08 3.1049567e-08 -0.0065534157 0 3472500 -0.0065534159 -0.0065534159 -5.2852131e-08 -2.1351068e-07 2.7755556e-08 2.7198734e-08 -0.0065534159 0 3472600 -0.006553416 -0.006553416 -5.0294387e-08 -2.0025818e-07 2.5901994e-08 2.3473027e-08 -0.006553416 0 3472700 -0.0065534162 -0.0065534162 -4.7824051e-08 -1.8745135e-07 2.4110212e-08 1.9868986e-08 -0.0065534162 0 3472800 -0.0065534163 -0.0065534163 -4.5438005e-08 -1.7507549e-07 2.2378255e-08 1.6383215e-08 -0.0065534163 0 3472900 -0.0065534165 -0.0065534165 -4.3133248e-08 -1.6311638e-07 2.0704233e-08 1.3012398e-08 -0.0065534165 0 3473000 -0.0065534166 -0.0065534166 -4.0906909e-08 -1.5156032e-07 1.9086301e-08 9.7532864e-09 -0.0065534166 0 3473100 -0.0065534167 -0.0065534167 -3.8756226e-08 -1.4039402e-07 1.7522675e-08 6.6026617e-09 -0.0065534167 0 3473200 -0.0065534169 -0.0065534169 -3.6678514e-08 -1.2960465e-07 1.6011648e-08 3.5574571e-09 -0.0065534169 0 3473300 -0.006553417 -0.006553417 -3.4671242e-08 -1.1917984e-07 1.4551527e-08 6.1458351e-10 -0.006553417 0 3473400 -0.0065534172 -0.0065534172 -3.2731919e-08 -1.0910758e-07 1.3140703e-08 -2.2288808e-09 -0.0065534172 0 3473500 -0.0065534173 -0.0065534173 -3.0858187e-08 -9.9376301e-08 1.1777599e-08 -4.9758576e-09 -0.0065534173 0 3473600 -0.0065534174 -0.0065534174 -2.904776e-08 -8.9974793e-08 1.0460702e-08 -7.6291886e-09 -0.0065534174 0 3473700 -0.0065534176 -0.0065534176 -2.7298455e-08 -8.089225e-08 9.1885194e-09 -1.0191634e-08 -0.0065534176 0 3473800 -0.0065534177 -0.0065534177 -2.5608147e-08 -7.2118209e-08 7.9596299e-09 -1.2665861e-08 -0.0065534177 0 3473900 -0.0065534178 -0.0065534178 -2.39748e-08 -6.3642547e-08 6.7726563e-09 -1.5054508e-08 -0.0065534178 0 3474000 -0.0065534179 -0.0065534179 -2.2396449e-08 -5.545548e-08 5.6262588e-09 -1.7360127e-08 -0.0065534179 0 3474100 -0.0065534181 -0.0065534181 -2.0871211e-08 -4.7547567e-08 4.519128e-09 -1.9585195e-08 -0.0065534181 0 3474200 -0.0065534182 -0.0065534182 -1.939728e-08 -3.990968e-08 3.4500081e-09 -2.1732168e-08 -0.0065534182 0 3474300 -0.0065534183 -0.0065534183 -1.7972892e-08 -3.2532974e-08 2.4176803e-09 -2.3803381e-08 -0.0065534183 0 3474400 -0.0065534185 -0.0065534185 -1.6596354e-08 -2.5408904e-08 1.4209764e-09 -2.5801135e-08 -0.0065534185 0 3474500 -0.0065534186 -0.0065534186 -1.5266048e-08 -1.852922e-08 4.5873494e-10 -2.7727658e-08 -0.0065534186 0 3474600 -0.0065534187 -0.0065534187 -1.398041e-08 -1.1885946e-08 -4.7014e-10 -2.9585142e-08 -0.0065534187 0 3474700 -0.0065534188 -0.0065534188 -1.2737915e-08 -5.4713531e-09 -1.3667133e-09 -3.1375678e-08 -0.0065534188 0 3474800 -0.0065534189 -0.0065534189 -1.1537118e-08 7.2201354e-10 -2.2320383e-09 -3.3101328e-08 -0.0065534189 0 3474900 -0.0065534191 -0.0065534191 -1.0376607e-08 6.7013703e-09 -3.0671036e-09 -3.4764087e-08 -0.0065534191 0 3475000 -0.0065534192 -0.0065534192 -9.2550399e-09 1.2473695e-08 -3.872904e-09 -3.6365911e-08 -0.0065534192 0 3475100 -0.0065534193 -0.0065534193 -8.1710999e-09 1.8045721e-08 -4.6503556e-09 -3.7908665e-08 -0.0065534193 0 3475200 -0.0065534194 -0.0065534194 -7.1235323e-09 2.3423982e-08 -5.4003859e-09 -3.9394193e-08 -0.0065534194 0 3475300 -0.0065534195 -0.0065534195 -6.1111153e-09 2.861479e-08 -6.1238728e-09 -4.0824263e-08 -0.0065534195 0 3475400 -0.0065534197 -0.0065534197 -5.1326949e-09 3.3624214e-08 -6.8216761e-09 -4.2200623e-08 -0.0065534197 0 3475500 -0.0065534198 -0.0065534198 -4.1871157e-09 3.8458187e-08 -7.4946137e-09 -4.352492e-08 -0.0065534198 0 3475600 -0.0065534199 -0.0065534199 -3.2733055e-09 4.3122384e-08 -8.1434976e-09 -4.4798803e-08 -0.0065534199 0 3475700 -0.00655342 -0.00655342 -2.3902005e-09 4.7622338e-08 -8.7690867e-09 -4.6023852e-08 -0.00655342 0 3475800 -0.0065534201 -0.0065534201 -1.5367984e-09 5.1963368e-08 -9.3721507e-09 -4.7201612e-08 -0.0065534201 0 3475900 -0.0065534202 -0.0065534202 -7.1210605e-10 5.6150623e-08 -9.9533996e-09 -4.8333541e-08 -0.0065534202 0 3476000 -0.0065534203 -0.0065534203 8.482278e-11 6.0189116e-08 -1.051354e-08 -4.9421108e-08 -0.0065534203 0 3476100 -0.0065534204 -0.0065534204 8.5489565e-10 6.4083665e-08 -1.1053263e-08 -5.0465715e-08 -0.0065534204 0 3476200 -0.0065534206 -0.0065534206 1.5989879e-09 6.7838893e-08 -1.1573218e-08 -5.1468711e-08 -0.0065534206 0 3476300 -0.0065534207 -0.0065534207 2.3179629e-09 7.1459358e-08 -1.2074045e-08 -5.2431425e-08 -0.0065534207 0 3476400 -0.0065534208 -0.0065534208 3.012642e-09 7.4949411e-08 -1.2556361e-08 -5.3355124e-08 -0.0065534208 0 3476500 -0.0065534209 -0.0065534209 3.6838144e-09 7.8313271e-08 -1.3020765e-08 -5.4241063e-08 -0.0065534209 0 3476600 -0.006553421 -0.006553421 4.3322466e-09 8.1555014e-08 -1.3467835e-08 -5.5090439e-08 -0.006553421 0 3476700 -0.0065534211 -0.0065534211 4.9586847e-09 8.4678584e-08 -1.3898117e-08 -5.5904413e-08 -0.0065534211 0 3476800 -0.0065534212 -0.0065534212 5.5638384e-09 8.7687813e-08 -1.4312167e-08 -5.6684131e-08 -0.0065534212 0 3476900 -0.0065534213 -0.0065534213 6.1484056e-09 9.0586392e-08 -1.4710511e-08 -5.7430664e-08 -0.0065534213 0 3477000 -0.0065534214 -0.0065534214 6.7130409e-09 9.337789e-08 -1.5093648e-08 -5.814512e-08 -0.0065534214 0 3477100 -0.0065534215 -0.0065534215 7.2584025e-09 9.6065762e-08 -1.5462073e-08 -5.8828481e-08 -0.0065534215 0 3477200 -0.0065534216 -0.0065534216 7.7851072e-09 9.865335e-08 -1.5816265e-08 -5.9481763e-08 -0.0065534216 0 3477300 -0.0065534217 -0.0065534217 8.293758e-09 1.011439e-07 -1.615668e-08 -6.0105948e-08 -0.0065534217 0 3477400 -0.0065534218 -0.0065534218 8.7849333e-09 1.0354053e-07 -1.648375e-08 -6.0701976e-08 -0.0065534218 0 3477500 -0.0065534219 -0.0065534219 9.2592101e-09 1.0584628e-07 -1.6797927e-08 -6.1270721e-08 -0.0065534219 0 3477600 -0.006553422 -0.006553422 9.7171165e-09 1.0806406e-07 -1.7099619e-08 -6.1813094e-08 -0.006553422 0 3477700 -0.0065534221 -0.0065534221 1.0159179e-08 1.1019672e-07 -1.7389233e-08 -6.2329951e-08 -0.0065534221 0 3477800 -0.0065534222 -0.0065534222 1.0585907e-08 1.1224698e-07 -1.7667151e-08 -6.2822113e-08 -0.0065534222 0 3477900 -0.0065534223 -0.0065534223 1.0997802e-08 1.1421753e-07 -1.7933747e-08 -6.3290372e-08 -0.0065534223 0 3478000 -0.0065534224 -0.0065534224 1.1395322e-08 1.161109e-07 -1.8189417e-08 -6.3735519e-08 -0.0065534224 0 3478100 -0.0065534225 -0.0065534225 1.177893e-08 1.1792958e-07 -1.8434487e-08 -6.4158301e-08 -0.0065534225 0 3478200 -0.0065534226 -0.0065534226 1.2149076e-08 1.1967598e-07 -1.8669304e-08 -6.4559449e-08 -0.0065534226 0 3478300 -0.0065534227 -0.0065534227 1.2506188e-08 1.2135243e-07 -1.8894201e-08 -6.4939669e-08 -0.0065534227 0 3478400 -0.0065534228 -0.0065534228 1.2850675e-08 1.2296118e-07 -1.9109508e-08 -6.5299644e-08 -0.0065534228 0 3478500 -0.0065534229 -0.0065534229 1.3182952e-08 1.245044e-07 -1.9315517e-08 -6.564003e-08 -0.0065534229 0 3478600 -0.006553423 -0.006553423 1.350338e-08 1.2598418e-07 -1.9512556e-08 -6.5961486e-08 -0.006553423 0 3478700 -0.0065534231 -0.0065534231 1.3812361e-08 1.2740259e-07 -1.9700891e-08 -6.6264618e-08 -0.0065534231 0 3478800 -0.0065534232 -0.0065534232 1.4110242e-08 1.2876158e-07 -1.9880818e-08 -6.6550039e-08 -0.0065534232 0 3478900 -0.0065534233 -0.0065534233 1.4397377e-08 1.3006307e-07 -2.0052602e-08 -6.6818333e-08 -0.0065534233 0 3479000 -0.0065534234 -0.0065534234 1.4674109e-08 1.313089e-07 -2.0216516e-08 -6.7070062e-08 -0.0065534234 0 3479100 -0.0065534235 -0.0065534235 1.4940769e-08 1.3250088e-07 -2.0372806e-08 -6.7305764e-08 -0.0065534235 0 3479200 -0.0065534236 -0.0065534236 1.519767e-08 1.3364071e-07 -2.052172e-08 -6.7525982e-08 -0.0065534236 0 3479300 -0.0065534237 -0.0065534237 1.5445113e-08 1.3473009e-07 -2.066351e-08 -6.7731237e-08 -0.0065534237 0 3479400 -0.0065534238 -0.0065534238 1.568341e-08 1.3577063e-07 -2.0798394e-08 -6.7922003e-08 -0.0065534238 0 3479500 -0.0065534238 -0.0065534238 1.5912843e-08 1.367639e-07 -2.09266e-08 -6.8098769e-08 -0.0065534238 0 3479600 -0.0065534239 -0.0065534239 1.6133677e-08 1.377114e-07 -2.1048347e-08 -6.8262025e-08 -0.0065534239 0 3479700 -0.006553424 -0.006553424 1.6346193e-08 1.3861463e-07 -2.1163855e-08 -6.8412196e-08 -0.006553424 0 3479800 -0.0065534241 -0.0065534241 1.655066e-08 1.3947501e-07 -2.1273303e-08 -6.8549728e-08 -0.0065534241 0 3479900 -0.0065534242 -0.0065534242 1.674732e-08 1.4029391e-07 -2.1376907e-08 -6.8675046e-08 -0.0065534242 0 3480000 -0.0065534243 -0.0065534243 1.6936413e-08 1.4107266e-07 -2.1474858e-08 -6.8788567e-08 -0.0065534243 0 3480100 -0.0065534244 -0.0065534244 1.711818e-08 1.4181256e-07 -2.156734e-08 -6.8890678e-08 -0.0065534244 0 3480200 -0.0065534245 -0.0065534245 1.7292863e-08 1.4251487e-07 -2.1654516e-08 -6.8981762e-08 -0.0065534245 0 3480300 -0.0065534246 -0.0065534246 1.7460668e-08 1.4318077e-07 -2.1736571e-08 -6.9062197e-08 -0.0065534246 0 3480400 -0.0065534246 -0.0065534246 1.7621811e-08 1.4381145e-07 -2.1813676e-08 -6.9132344e-08 -0.0065534246 0 3480500 -0.0065534247 -0.0065534247 1.77765e-08 1.4440805e-07 -2.1885992e-08 -6.9192557e-08 -0.0065534247 0 3480600 -0.0065534248 -0.0065534248 1.7924937e-08 1.4497166e-07 -2.1953676e-08 -6.9243169e-08 -0.0065534248 0 3480700 -0.0065534249 -0.0065534249 1.8067318e-08 1.4550334e-07 -2.2016872e-08 -6.928451e-08 -0.0065534249 0 3480800 -0.006553425 -0.006553425 1.8203833e-08 1.4600413e-07 -2.2075738e-08 -6.9316891e-08 -0.006553425 0 3480900 -0.0065534251 -0.0065534251 1.8334657e-08 1.4647501e-07 -2.2130408e-08 -6.9340636e-08 -0.0065534251 0 3481000 -0.0065534252 -0.0065534252 1.8459972e-08 1.4691698e-07 -2.2181025e-08 -6.9356035e-08 -0.0065534252 0 3481100 -0.0065534252 -0.0065534252 1.8579956e-08 1.4733093e-07 -2.2227718e-08 -6.9363348e-08 -0.0065534252 0 3481200 -0.0065534253 -0.0065534253 1.8694762e-08 1.477178e-07 -2.2270624e-08 -6.9362894e-08 -0.0065534253 0 3481300 -0.0065534254 -0.0065534254 1.8804556e-08 1.4807845e-07 -2.2309863e-08 -6.9354921e-08 -0.0065534254 0 3481400 -0.0065534255 -0.0065534255 1.8909495e-08 1.4841374e-07 -2.2345559e-08 -6.9339699e-08 -0.0065534255 0 3481485 -0.0065534256 -0.0065534256 1.899498e-08 1.4867939e-07 -2.2373195e-08 -6.932126e-08 -0.0065534256 0 Loop time of 43.6419 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655341416484 -0.00655342555868 -0.0065534255595 Force two-norm initial, final = 3.80931e-06 9.0402e-07 Force max component initial, final = 3.39953e-06 1.81159e-07 Final line search alpha, max atom move = 1 1.81159e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.257 | 39.257 | 39.257 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0755 | 1.0755 | 1.0755 | 0.0 | 2.46 Output | 0.044219 | 0.044219 | 0.044219 | 0.0 | 0.10 Modify | 0.043377 | 0.043377 | 0.043377 | 0.0 | 0.10 Other | | 3.222 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3481485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3481485 -0.0065542896 -0.0065542896 -0.0012145308 0.0010485546 -0.00085714344 -0.0038350037 -0.0065542896 0 3481500 -0.0065542903 -0.0065542903 -0.00014112892 0.00065544505 -0.00011681069 -0.00096202113 -0.0065542903 0 3481600 -0.0065542908 -0.0065542908 -4.6127971e-07 -1.0157418e-06 -5.9293122e-07 2.2483388e-07 -0.0065542908 0 3481700 -0.0065542913 -0.0065542913 -4.4733313e-07 -2.1603023e-06 2.7454454e-07 5.4375834e-07 -0.0065542913 0 3481800 -0.0065542917 -0.0065542917 -4.334994e-07 -2.1021444e-06 2.6998955e-07 5.316566e-07 -0.0065542917 0 3481900 -0.0065542921 -0.0065542921 -4.2015394e-07 -2.0428366e-06 2.6271231e-07 5.1966244e-07 -0.0065542921 0 3482000 -0.0065542925 -0.0065542925 -4.0727939e-07 -1.9852826e-06 2.5561797e-07 5.078265e-07 -0.0065542925 0 3482100 -0.0065542928 -0.0065542928 -3.9485652e-07 -1.9294365e-06 2.4871084e-07 4.961561e-07 -0.0065542928 0 3482200 -0.0065542932 -0.0065542932 -3.82867e-07 -1.8752455e-06 2.419867e-07 4.846578e-07 -0.0065542932 0 3482300 -0.0065542935 -0.0065542935 -3.7129337e-07 -1.8226587e-06 2.3544136e-07 4.733372e-07 -0.0065542935 0 3482400 -0.0065542938 -0.0065542938 -3.6011896e-07 -1.7716266e-06 2.2907067e-07 4.6219903e-07 -0.0065542938 0 3482500 -0.0065542941 -0.0065542941 -3.4932789e-07 -1.7221014e-06 2.2287051e-07 4.5124719e-07 -0.0065542941 0 3482600 -0.0065542944 -0.0065542944 -3.3890501e-07 -1.6740367e-06 2.1683681e-07 4.4048487e-07 -0.0065542944 0 3482700 -0.0065542947 -0.0065542947 -3.2883583e-07 -1.6273876e-06 2.1096555e-07 4.2991459e-07 -0.0065542947 0 3482800 -0.0065542949 -0.0065542949 -3.1910657e-07 -1.5821107e-06 2.0525276e-07 4.1953824e-07 -0.0065542949 0 3482900 -0.0065542952 -0.0065542952 -3.0970403e-07 -1.5381637e-06 1.9969452e-07 4.0935713e-07 -0.0065542952 0 3483000 -0.0065542954 -0.0065542954 -3.006156e-07 -1.4955059e-06 1.9428699e-07 3.9937212e-07 -0.0065542954 0 3483100 -0.0065542956 -0.0065542956 -2.9182925e-07 -1.4540977e-06 1.8902638e-07 3.8958355e-07 -0.0065542956 0 3483200 -0.0065542958 -0.0065542958 -2.8333348e-07 -1.4139008e-06 1.8390894e-07 3.7999137e-07 -0.0065542958 0 3483300 -0.0065542961 -0.0065542961 -2.7511728e-07 -1.374878e-06 1.7893105e-07 3.7059515e-07 -0.0065542961 0 3483400 -0.0065542962 -0.0065542962 -2.6717012e-07 -1.3369936e-06 1.7408908e-07 3.6139412e-07 -0.0065542962 0 3483500 -0.0065542964 -0.0065542964 -2.5948193e-07 -1.3002125e-06 1.6937953e-07 3.5238718e-07 -0.0065542964 0 3483600 -0.0065542966 -0.0065542966 -2.5204307e-07 -1.2645011e-06 1.6479891e-07 3.4357299e-07 -0.0065542966 0 3483700 -0.0065542968 -0.0065542968 -2.4484433e-07 -1.2298268e-06 1.6034386e-07 3.3494991e-07 -0.0065542968 0 3483800 -0.006554297 -0.006554297 -2.3787685e-07 -1.1961578e-06 1.5601105e-07 3.2651615e-07 -0.006554297 0 3483900 -0.0065542971 -0.0065542971 -2.3113219e-07 -1.1634635e-06 1.5179724e-07 3.1826966e-07 -0.0065542971 0 3484000 -0.0065542973 -0.0065542973 -2.2460223e-07 -1.1317142e-06 1.4769923e-07 3.1020825e-07 -0.0065542973 0 3484100 -0.0065542974 -0.0065542974 -2.182792e-07 -1.1008811e-06 1.4371394e-07 3.0232957e-07 -0.0065542974 0 3484200 -0.0065542976 -0.0065542976 -2.1215565e-07 -1.0709364e-06 1.398383e-07 2.9463112e-07 -0.0065542976 0 3484300 -0.0065542977 -0.0065542977 -2.0622443e-07 -1.041853e-06 1.3606936e-07 2.8711033e-07 -0.0065542977 0 3484400 -0.0065542978 -0.0065542978 -2.004787e-07 -1.0136048e-06 1.3240422e-07 2.7976449e-07 -0.0065542978 0 3484500 -0.006554298 -0.006554298 -1.9491187e-07 -9.8616646e-07 1.2884004e-07 2.725908e-07 -0.006554298 0 3484600 -0.0065542981 -0.0065542981 -1.8951765e-07 -9.5951341e-07 1.2537406e-07 2.6558642e-07 -0.0065542981 0 3484700 -0.0065542982 -0.0065542982 -1.8428995e-07 -9.3362186e-07 1.2200357e-07 2.5874843e-07 -0.0065542982 0 3484800 -0.0065542983 -0.0065542983 -1.7922299e-07 -9.084688e-07 1.1872596e-07 2.5207387e-07 -0.0065542983 0 3484900 -0.0065542984 -0.0065542984 -1.7431116e-07 -8.8403189e-07 1.1553864e-07 2.4555976e-07 -0.0065542984 0 3485000 -0.0065542985 -0.0065542985 -1.6954911e-07 -8.6028951e-07 1.1243912e-07 2.3920304e-07 -0.0065542985 0 3485100 -0.0065542986 -0.0065542986 -1.6493167e-07 -8.3722069e-07 1.0942497e-07 2.330007e-07 -0.0065542986 0 3485200 -0.0065542987 -0.0065542987 -1.6045391e-07 -8.1480517e-07 1.0649378e-07 2.2694966e-07 -0.0065542987 0 3485300 -0.0065542988 -0.0065542988 -1.5611103e-07 -7.9302325e-07 1.0364328e-07 2.2104689e-07 -0.0065542988 0 3485400 -0.0065542989 -0.0065542989 -1.5189848e-07 -7.7185591e-07 1.0087118e-07 2.1528929e-07 -0.0065542989 0 3485500 -0.006554299 -0.006554299 -1.4781184e-07 -7.5128467e-07 9.8175278e-08 2.0967387e-07 -0.006554299 0 3485600 -0.0065542991 -0.0065542991 -1.4384689e-07 -7.3129166e-07 9.5553459e-08 2.0419755e-07 -0.0065542991 0 3485700 -0.0065542992 -0.0065542992 -1.3999953e-07 -7.1185954e-07 9.3003632e-08 1.9885733e-07 -0.0065542992 0 3485800 -0.0065542993 -0.0065542993 -1.3626585e-07 -6.9297153e-07 9.0523769e-08 1.9365023e-07 -0.0065542993 0 3485900 -0.0065542994 -0.0065542994 -1.3264207e-07 -6.7461137e-07 8.8111889e-08 1.8857327e-07 -0.0065542994 0 3486000 -0.0065542994 -0.0065542994 -1.2912455e-07 -6.5676328e-07 8.5766095e-08 1.8362352e-07 -0.0065542994 0 3486100 -0.0065542995 -0.0065542995 -1.2570981e-07 -6.39412e-07 8.3484501e-08 1.7879808e-07 -0.0065542995 0 3486200 -0.0065542996 -0.0065542996 -1.2239445e-07 -6.2254274e-07 8.1265294e-08 1.7409408e-07 -0.0065542996 0 3486300 -0.0065542997 -0.0065542997 -1.1917524e-07 -6.0614114e-07 7.910672e-08 1.695087e-07 -0.0065542997 0 3486400 -0.0065542997 -0.0065542997 -1.1604905e-07 -5.9019333e-07 7.7007044e-08 1.6503913e-07 -0.0065542997 0 3486500 -0.0065542998 -0.0065542998 -1.1301286e-07 -5.7468581e-07 7.4964611e-08 1.6068263e-07 -0.0065542998 0 3486600 -0.0065542999 -0.0065542999 -1.1006377e-07 -5.5960558e-07 7.2977778e-08 1.5643649e-07 -0.0065542999 0 3486700 -0.0065542999 -0.0065542999 -1.0719896e-07 -5.4493996e-07 7.1044992e-08 1.5229808e-07 -0.0065542999 0 3486800 -0.0065543 -0.0065543 -1.0441575e-07 -5.3067672e-07 6.9164698e-08 1.4826476e-07 -0.0065543 0 3486900 -0.0065543001 -0.0065543001 -1.0171152e-07 -5.1680396e-07 6.7335424e-08 1.4433396e-07 -0.0065543001 0 3487000 -0.0065543001 -0.0065543001 -9.9083778e-08 -5.033102e-07 6.5555699e-08 1.4050317e-07 -0.0065543001 0 3487100 -0.0065543002 -0.0065543002 -9.6530078e-08 -4.9018426e-07 6.3824126e-08 1.367699e-07 -0.0065543002 0 3487200 -0.0065543003 -0.0065543003 -9.4048095e-08 -4.7741536e-07 6.2139335e-08 1.3313174e-07 -0.0065543003 0 3487300 -0.0065543003 -0.0065543003 -9.1635564e-08 -4.6499301e-07 6.0500005e-08 1.2958631e-07 -0.0065543003 0 3487400 -0.0065543004 -0.0065543004 -8.9290308e-08 -4.5290704e-07 5.8904837e-08 1.2613128e-07 -0.0065543004 0 3487500 -0.0065543004 -0.0065543004 -8.7010228e-08 -4.4114763e-07 5.735258e-08 1.2276437e-07 -0.0065543004 0 3487600 -0.0065543005 -0.0065543005 -8.47933e-08 -4.2970523e-07 5.5842007e-08 1.1948333e-07 -0.0065543005 0 3487700 -0.0065543005 -0.0065543005 -8.263756e-08 -4.1857061e-07 5.4371933e-08 1.1628599e-07 -0.0065543005 0 3487800 -0.0065543006 -0.0065543006 -8.0541111e-08 -4.0773478e-07 5.2941227e-08 1.1317023e-07 -0.0065543006 0 3487900 -0.0065543006 -0.0065543006 -7.8502129e-08 -3.9718907e-07 5.1548758e-08 1.1013393e-07 -0.0065543006 0 3488000 -0.0065543007 -0.0065543007 -7.6518851e-08 -3.8692506e-07 5.0193438e-08 1.0717507e-07 -0.0065543007 0 3488100 -0.0065543007 -0.0065543007 -7.4589578e-08 -3.7693459e-07 4.887422e-08 1.0429163e-07 -0.0065543007 0 3488200 -0.0065543008 -0.0065543008 -7.2712648e-08 -3.6720972e-07 4.7590077e-08 1.014817e-07 -0.0065543008 0 3488300 -0.0065543008 -0.0065543008 -7.0886482e-08 -3.5774281e-07 4.6340024e-08 9.8743335e-08 -0.0065543008 0 3488400 -0.0065543009 -0.0065543009 -6.9109537e-08 -3.4852639e-07 4.5123092e-08 9.6074686e-08 -0.0065543009 0 3488500 -0.0065543009 -0.0065543009 -6.7380325e-08 -3.3955327e-07 4.3938337e-08 9.3473955e-08 -0.0065543009 0 3488600 -0.006554301 -0.006554301 -6.569741e-08 -3.3081644e-07 4.2784854e-08 9.0939358e-08 -0.006554301 0 3488700 -0.006554301 -0.006554301 -6.4059401e-08 -3.2230914e-07 4.1661769e-08 8.846917e-08 -0.006554301 0 3488800 -0.0065543011 -0.0065543011 -6.2464952e-08 -3.1402479e-07 4.0568221e-08 8.6061713e-08 -0.0065543011 0 3488900 -0.0065543011 -0.0065543011 -6.0912768e-08 -3.05957e-07 3.9503363e-08 8.3715329e-08 -0.0065543011 0 3489000 -0.0065543011 -0.0065543011 -5.9401585e-08 -2.980996e-07 3.8466406e-08 8.1428436e-08 -0.0065543011 0 3489100 -0.0065543012 -0.0065543012 -5.7930194e-08 -2.904466e-07 3.7456551e-08 7.9199462e-08 -0.0065543012 0 3489200 -0.0065543012 -0.0065543012 -5.649742e-08 -2.8299218e-07 3.6473053e-08 7.7026865e-08 -0.0065543012 0 3489300 -0.0065543013 -0.0065543013 -5.5102124e-08 -2.757307e-07 3.5515152e-08 7.4909178e-08 -0.0065543013 0 3489400 -0.0065543013 -0.0065543013 -5.3743212e-08 -2.6865672e-07 3.4582132e-08 7.2844952e-08 -0.0065543013 0 3489500 -0.0065543013 -0.0065543013 -5.2419593e-08 -2.617649e-07 3.3673325e-08 7.0832792e-08 -0.0065543013 0 3489600 -0.0065543014 -0.0065543014 -5.1130262e-08 -2.5505011e-07 3.2788027e-08 6.8871299e-08 -0.0065543014 0 3489700 -0.0065543014 -0.0065543014 -4.9874213e-08 -2.4850739e-07 3.1925585e-08 6.6959161e-08 -0.0065543014 0 3489800 -0.0065543015 -0.0065543015 -4.8650486e-08 -2.4213186e-07 3.1085356e-08 6.5095052e-08 -0.0065543015 0 3489900 -0.0065543015 -0.0065543015 -4.7458136e-08 -2.3591886e-07 3.0266737e-08 6.3277712e-08 -0.0065543015 0 3490000 -0.0065543015 -0.0065543015 -4.6296266e-08 -2.2986382e-07 2.946911e-08 6.1505916e-08 -0.0065543015 0 3490100 -0.0065543016 -0.0065543016 -4.516399e-08 -2.2396233e-07 2.8691908e-08 5.9778456e-08 -0.0065543016 0 3490200 -0.0065543016 -0.0065543016 -4.4060468e-08 -2.1821011e-07 2.7934555e-08 5.8094153e-08 -0.0065543016 0 3490300 -0.0065543016 -0.0065543016 -4.2984877e-08 -2.12603e-07 2.7196501e-08 5.6451867e-08 -0.0065543016 0 3490400 -0.0065543017 -0.0065543017 -4.1936412e-08 -2.0713696e-07 2.647721e-08 5.4850513e-08 -0.0065543017 0 3490500 -0.0065543017 -0.0065543017 -4.091432e-08 -2.018081e-07 2.5776168e-08 5.3288972e-08 -0.0065543017 0 3490600 -0.0065543017 -0.0065543017 -3.9917839e-08 -1.966126e-07 2.5092867e-08 5.1766216e-08 -0.0065543017 0 3490700 -0.0065543018 -0.0065543018 -3.8946247e-08 -1.9154679e-07 2.4426827e-08 5.0281218e-08 -0.0065543018 0 3490800 -0.0065543018 -0.0065543018 -3.7998853e-08 -1.8660711e-07 2.3777567e-08 4.8832983e-08 -0.0065543018 0 3490900 -0.0065543018 -0.0065543018 -3.7074962e-08 -1.8179006e-07 2.3144622e-08 4.7420555e-08 -0.0065543018 0 3491000 -0.0065543019 -0.0065543019 -3.6173928e-08 -1.7709231e-07 2.2527556e-08 4.6042968e-08 -0.0065543019 0 3491100 -0.0065543019 -0.0065543019 -3.529511e-08 -1.7251057e-07 2.1925922e-08 4.4699318e-08 -0.0065543019 0 3491200 -0.0065543019 -0.0065543019 -3.4437887e-08 -1.6804168e-07 2.1339313e-08 4.3388709e-08 -0.0065543019 0 3491300 -0.006554302 -0.006554302 -3.3601653e-08 -1.6368255e-07 2.0767312e-08 4.2110284e-08 -0.006554302 0 3491400 -0.006554302 -0.006554302 -3.2785846e-08 -1.5943022e-07 2.0209515e-08 4.0863174e-08 -0.006554302 0 3491485 -0.006554302 -0.006554302 -3.2108037e-08 -1.5589754e-07 1.974627e-08 3.9827156e-08 -0.006554302 0 Loop time of 43.7398 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655428957327 -0.00655430202992 -0.00655430203023 Force two-norm initial, final = 1.09753e-05 5.58855e-07 Force max component initial, final = 1.01362e-05 1.03491e-07 Final line search alpha, max atom move = 1 1.03491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90836 | 0.90836 | 0.90836 | 0.0 | 2.08 Output | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 0.01 Modify | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.30 Other | | 3.401 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3491485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3491485 -0.0065557998 -0.0065557998 -0.0021119665 0.0016839945 -0.0017831887 -0.0062367053 -0.0065557998 0 3491500 -0.0065558018 -0.0065558018 -0.00024532102 0.0011078698 -0.00030449686 -0.001539336 -0.0065558018 0 3491600 -0.0065558033 -0.0065558033 -8.5719349e-07 -1.530161e-06 -1.2723153e-06 2.308958e-07 -0.0065558033 0 3491700 -0.0065558045 -0.0065558045 -8.3203655e-07 -3.6243649e-06 3.8114974e-07 7.471055e-07 -0.0065558045 0 3491800 -0.0065558057 -0.0065558057 -8.0689685e-07 -3.5367013e-06 3.7777379e-07 7.3823696e-07 -0.0065558057 0 3491900 -0.0065558068 -0.0065558068 -7.8268591e-07 -3.4461933e-06 3.6916829e-07 7.2896724e-07 -0.0065558068 0 3492000 -0.0065558079 -0.0065558079 -7.5936779e-07 -3.3582295e-06 3.6072182e-07 7.1940429e-07 -0.0065558079 0 3492100 -0.0065558089 -0.0065558089 -7.3690349e-07 -3.2727501e-06 3.5244937e-07 7.0959024e-07 -0.0065558089 0 3492200 -0.0065558099 -0.0065558099 -7.1525599e-07 -3.1896821e-06 3.4434998e-07 6.995642e-07 -0.0065558099 0 3492300 -0.0065558108 -0.0065558108 -6.943901e-07 -3.1089549e-06 3.3642239e-07 6.8936218e-07 -0.0065558108 0 3492400 -0.0065558117 -0.0065558117 -6.7427239e-07 -3.0304995e-06 3.2866517e-07 6.7901718e-07 -0.0065558117 0 3492500 -0.0065558126 -0.0065558126 -6.5487108e-07 -2.9542494e-06 3.2107669e-07 6.6855951e-07 -0.0065558126 0 3492600 -0.0065558134 -0.0065558134 -6.3615597e-07 -2.8801399e-06 3.1365513e-07 6.5801688e-07 -0.0065558134 0 3492700 -0.0065558141 -0.0065558141 -6.1809831e-07 -2.8081082e-06 3.0639855e-07 6.4741469e-07 -0.0065558141 0 3492800 -0.0065558148 -0.0065558148 -6.0067078e-07 -2.7380933e-06 2.9930484e-07 6.367761e-07 -0.0065558148 0 3492900 -0.0065558155 -0.0065558155 -5.8384735e-07 -2.6700361e-06 2.923718e-07 6.2612227e-07 -0.0065558155 0 3493000 -0.0065558162 -0.0065558162 -5.6760322e-07 -2.6038793e-06 2.8559714e-07 6.1547245e-07 -0.0065558162 0 3493100 -0.0065558168 -0.0065558168 -5.5191484e-07 -2.5395671e-06 2.7897844e-07 6.0484411e-07 -0.0065558168 0 3493200 -0.0065558174 -0.0065558174 -5.367597e-07 -2.4770455e-06 2.7251326e-07 5.9425317e-07 -0.0065558174 0 3493300 -0.006555818 -0.006555818 -5.2211639e-07 -2.4162622e-06 2.6619907e-07 5.8371397e-07 -0.006555818 0 3493400 -0.0065558186 -0.0065558186 -5.0796448e-07 -2.3571662e-06 2.6003327e-07 5.732395e-07 -0.0065558186 0 3493500 -0.0065558191 -0.0065558191 -4.9428451e-07 -2.2997082e-06 2.5401327e-07 5.6284145e-07 -0.0065558191 0 3493600 -0.0065558196 -0.0065558196 -4.8105788e-07 -2.2438403e-06 2.4813639e-07 5.5253031e-07 -0.0065558196 0 3493700 -0.0065558201 -0.0065558201 -4.6826687e-07 -2.1895161e-06 2.4239997e-07 5.4231547e-07 -0.0065558201 0 3493800 -0.0065558205 -0.0065558205 -4.5589458e-07 -2.1366903e-06 2.368013e-07 5.3220528e-07 -0.0065558205 0 3493900 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0 3500300 -0.0065558318 -0.0065558318 -1.0850158e-07 -5.358235e-07 5.9447391e-08 1.5087139e-07 -0.0065558318 0 3500400 -0.0065558319 -0.0065558319 -1.065574e-07 -5.2625486e-07 5.8361777e-08 1.4822089e-07 -0.0065558319 0 3500500 -0.0065558319 -0.0065558319 -1.0465907e-07 -5.1690706e-07 5.7301363e-08 1.4562849e-07 -0.0065558319 0 3500600 -0.006555832 -0.006555832 -1.0280531e-07 -5.0777424e-07 5.6265489e-08 1.430928e-07 -0.006555832 0 3500700 -0.006555832 -0.006555832 -1.0099487e-07 -4.9885066e-07 5.5253535e-08 1.406125e-07 -0.006555832 0 3500800 -0.0065558321 -0.0065558321 -9.9226556e-08 -4.9013078e-07 5.4264855e-08 1.3818625e-07 -0.0065558321 0 3500900 -0.0065558321 -0.0065558321 -9.7499203e-08 -4.8160922e-07 5.3298852e-08 1.3581276e-07 -0.0065558321 0 3501000 -0.0065558322 -0.0065558322 -9.5811693e-08 -4.7328075e-07 5.2354916e-08 1.3349075e-07 -0.0065558322 0 3501100 -0.0065558322 -0.0065558322 -9.4162919e-08 -4.6514028e-07 5.1432503e-08 1.3121902e-07 -0.0065558322 0 3501200 -0.0065558323 -0.0065558323 -9.2551834e-08 -4.5718287e-07 5.0531027e-08 1.2899634e-07 -0.0065558323 0 3501300 -0.0065558323 -0.0065558323 -9.0977405e-08 -4.4940373e-07 4.9649962e-08 1.2682155e-07 -0.0065558323 0 3501400 -0.0065558324 -0.0065558324 -8.9438648e-08 -4.4179819e-07 4.8788771e-08 1.2469348e-07 -0.0065558324 0 3501485 -0.0065558324 -0.0065558324 -8.8158021e-08 -4.354666e-07 4.8072006e-08 1.2292053e-07 -0.0065558324 0 Loop time of 43.8995 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655579984066 -0.0065558324319 -0.00655583243238 Force two-norm initial, final = 1.80968e-05 6.90783e-07 Force max component initial, final = 1.64826e-05 1.54011e-07 Final line search alpha, max atom move = 1 1.54011e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.225 | 39.225 | 39.225 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1579 | 1.1579 | 1.1579 | 0.0 | 2.64 Output | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 0.01 Modify | 0.031093 | 0.031093 | 0.031093 | 0.0 | 0.07 Other | | 3.482 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3501485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3501485 -0.0065576709 -0.0065576709 -0.0025672012 0.0024008604 -0.0019641543 -0.0081383098 -0.0065576709 0 3501500 -0.0065576743 -0.0065576743 -0.00029852698 0.0014682274 -0.00031256447 -0.0020512439 -0.0065576743 0 3501600 -0.0065576771 -0.0065576771 -1.1874074e-06 -1.7501868e-06 -1.736601e-06 -7.5434326e-08 -0.0065576771 0 3501700 -0.0065576794 -0.0065576794 -1.1524474e-06 -4.4426549e-06 3.1984245e-07 6.6547013e-07 -0.0065576794 0 3501800 -0.0065576817 -0.0065576817 -1.117824e-06 -4.3417412e-06 3.2066862e-07 6.676006e-07 -0.0065576817 0 3501900 -0.0065576838 -0.0065576838 -1.0845204e-06 -4.2368222e-06 3.1475587e-07 6.68505e-07 -0.0065576838 0 3502000 -0.0065576859 -0.0065576859 -1.052482e-06 -4.1347409e-06 3.0886937e-07 6.6842542e-07 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8.5420141e-08 2.6625865e-07 -0.0065577328 0 3508500 -0.0065577331 -0.0065577331 -2.3033555e-07 -1.0366612e-06 8.3856161e-08 2.6179842e-07 -0.0065577331 0 3508600 -0.0065577333 -0.0065577333 -2.2619605e-07 -1.0183433e-06 8.2328322e-08 2.5742687e-07 -0.0065577333 0 3508700 -0.0065577335 -0.0065577335 -2.2215975e-07 -1.0004575e-06 8.083574e-08 2.5314254e-07 -0.0065577335 0 3508800 -0.0065577338 -0.0065577338 -2.1822356e-07 -9.829922e-07 7.9377564e-08 2.4894397e-07 -0.0065577338 0 3508900 -0.006557734 -0.006557734 -2.1438448e-07 -9.6593611e-07 7.7952957e-08 2.4482971e-07 -0.006557734 0 3509000 -0.0065577342 -0.0065577342 -2.1063964e-07 -9.4927831e-07 7.656109e-08 2.4079829e-07 -0.0065577342 0 3509100 -0.0065577344 -0.0065577344 -2.0698625e-07 -9.3300817e-07 7.5201164e-08 2.3684825e-07 -0.0065577344 0 3509200 -0.0065577346 -0.0065577346 -2.0342163e-07 -9.1711539e-07 7.3872393e-08 2.329781e-07 -0.0065577346 0 3509300 -0.0065577348 -0.0065577348 -1.9994316e-07 -9.0158991e-07 7.2574019e-08 2.291864e-07 -0.0065577348 0 3509400 -0.006557735 -0.006557735 -1.9654835e-07 -8.86422e-07 7.1305285e-08 2.2547168e-07 -0.006557735 0 3509500 -0.0065577352 -0.0065577352 -1.9323476e-07 -8.7160219e-07 7.0065452e-08 2.2183246e-07 -0.0065577352 0 3509600 -0.0065577354 -0.0065577354 -1.9000004e-07 -8.5712127e-07 6.8853832e-08 2.1826731e-07 -0.0065577354 0 3509700 -0.0065577356 -0.0065577356 -1.8684194e-07 -8.4297031e-07 6.7669697e-08 2.1477479e-07 -0.0065577356 0 3509800 -0.0065577358 -0.0065577358 -1.8375824e-07 -8.2914059e-07 6.6512386e-08 2.1135349e-07 -0.0065577358 0 3509900 -0.006557736 -0.006557736 -1.8074683e-07 -8.156237e-07 6.5381224e-08 2.0800198e-07 -0.006557736 0 3510000 -0.0065577362 -0.0065577362 -1.7780568e-07 -8.0241144e-07 6.4275556e-08 2.0471884e-07 -0.0065577362 0 3510100 -0.0065577363 -0.0065577363 -1.7493277e-07 -7.8949579e-07 6.3194766e-08 2.0150272e-07 -0.0065577363 0 3510200 -0.0065577365 -0.0065577365 -1.7212619e-07 -7.7686903e-07 6.2138227e-08 1.9835224e-07 -0.0065577365 0 3510300 -0.0065577367 -0.0065577367 -1.6938408e-07 -7.6452363e-07 6.1105327e-08 1.9526605e-07 -0.0065577367 0 3510400 -0.0065577368 -0.0065577368 -1.6670465e-07 -7.5245226e-07 6.0095489e-08 1.9224282e-07 -0.0065577368 0 3510500 -0.006557737 -0.006557737 -1.6408615e-07 -7.4064781e-07 5.9108141e-08 1.8928122e-07 -0.006557737 0 3510600 -0.0065577372 -0.0065577372 -1.6152689e-07 -7.2910336e-07 5.8142716e-08 1.8637997e-07 -0.0065577372 0 3510700 -0.0065577373 -0.0065577373 -1.5902526e-07 -7.178122e-07 5.7198665e-08 1.8353776e-07 -0.0065577373 0 3510800 -0.0065577375 -0.0065577375 -1.5657964e-07 -7.0676779e-07 5.627547e-08 1.8075339e-07 -0.0065577375 0 3510900 -0.0065577376 -0.0065577376 -1.5418854e-07 -6.9596378e-07 5.5372594e-08 1.7802557e-07 -0.0065577376 0 3511000 -0.0065577378 -0.0065577378 -1.5185044e-07 -6.8539399e-07 5.4489543e-08 1.7535312e-07 -0.0065577378 0 3511100 -0.0065577379 -0.0065577379 -1.4956392e-07 -6.7505242e-07 5.3625826e-08 1.7273482e-07 -0.0065577379 0 3511200 -0.0065577381 -0.0065577381 -1.4732759e-07 -6.6493324e-07 5.2780953e-08 1.7016952e-07 -0.0065577381 0 3511300 -0.0065577382 -0.0065577382 -1.451401e-07 -6.5503079e-07 5.1954461e-08 1.6765603e-07 -0.0065577382 0 3511400 -0.0065577384 -0.0065577384 -1.4300013e-07 -6.4533953e-07 5.1145894e-08 1.6519326e-07 -0.0065577384 0 3511485 -0.0065577385 -0.0065577385 -1.4121757e-07 -6.3726401e-07 5.047238e-08 1.6313893e-07 -0.0065577385 0 Loop time of 43.8418 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655767090837 -0.00655773849304 -0.00655773849443 Force two-norm initial, final = 2.357e-05 1.17997e-06 Force max component initial, final = 2.15051e-05 2.99771e-07 Final line search alpha, max atom move = 1 2.99771e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1627 | 1.1627 | 1.1627 | 0.0 | 2.65 Output | 0.02375 | 0.02375 | 0.02375 | 0.0 | 0.05 Modify | 0.071971 | 0.071971 | 0.071971 | 0.0 | 0.16 Other | | 3.168 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3511485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3511485 -0.0065598674 -0.0065598674 -0.0029424851 0.0031900495 -0.0024299522 -0.0095875524 -0.0065598674 0 3511500 -0.0065598722 -0.0065598722 -0.00034217678 0.0018575742 -0.00044564763 -0.0024384569 -0.0065598722 0 3511600 -0.0065598765 -0.0065598765 -1.4253738e-06 -1.0662754e-06 -2.6559223e-06 -5.5392358e-07 -0.0065598765 0 3511700 -0.0065598801 -0.0065598801 -1.3835261e-06 -4.5837771e-06 6.0502643e-08 3.7269603e-07 -0.0065598801 0 3511800 -0.0065598835 -0.0065598835 -1.3420454e-06 -4.4860494e-06 7.0325303e-08 3.8958794e-07 -0.0065598835 0 3511900 -0.0065598868 -0.0065598868 -1.302184e-06 -4.3820993e-06 7.1156729e-08 4.0439066e-07 -0.0065598868 0 3512000 -0.00655989 -0.00655989 -1.2638725e-06 -4.2808786e-06 7.1789248e-08 4.1747202e-07 -0.00655989 0 3512100 -0.006559893 -0.006559893 -1.227039e-06 -4.1823363e-06 7.2262287e-08 4.2895707e-07 -0.006559893 0 3512200 -0.0065598959 -0.0065598959 -1.1916154e-06 -4.0863983e-06 7.2588942e-08 4.3896307e-07 -0.0065598959 0 3512300 -0.0065599566 -0.0065599566 -1.1889367e-06 -7.3447579e-06 2.829376e-06 9.4857181e-07 -0.0065599566 0 3512400 -0.0065599593 -0.0065599593 -1.1311305e-06 -3.9346654e-06 8.2981093e-08 4.5829276e-07 -0.0065599593 0 3512500 -0.0065599619 -0.0065599619 -1.0993357e-06 -3.8369223e-06 7.4380867e-08 4.6453429e-07 -0.0065599619 0 3512600 -0.0065599644 -0.0065599644 -1.0687278e-06 -3.7501163e-06 7.4193455e-08 4.6973961e-07 -0.0065599644 0 3512700 -0.0065599667 -0.0065599667 -1.0392478e-06 -3.6656134e-06 7.3936387e-08 4.7393368e-07 -0.0065599667 0 3512800 -0.006559969 -0.006559969 -1.0108458e-06 -3.5833268e-06 7.3593781e-08 4.7719563e-07 -0.006559969 0 3512900 -0.0065599712 -0.0065599712 -9.8347431e-07 -3.5031953e-06 7.3173506e-08 4.7959889e-07 -0.0065599712 0 3513000 -0.0065599733 -0.0065599733 -9.5708825e-07 -3.4251596e-06 7.2682955e-08 4.8121193e-07 -0.0065599733 0 3513100 -0.0065599754 -0.0065599754 -9.3164484e-07 -3.3491621e-06 7.2128974e-08 4.8209862e-07 -0.0065599754 0 3513200 -0.0065599773 -0.0065599773 -9.0710341e-07 -3.2751467e-06 7.1517919e-08 4.8231856e-07 -0.0065599773 0 3513300 -0.0065599792 -0.0065599792 -8.834253e-07 -3.2030589e-06 7.0855694e-08 4.8192726e-07 -0.0065599792 0 3513400 -0.006559981 -0.006559981 -8.6057379e-07 -3.1328456e-06 7.0147773e-08 4.809765e-07 -0.006559981 0 3513500 -0.0065599828 -0.0065599828 -8.3851396e-07 -3.0644555e-06 6.9399223e-08 4.7951444e-07 -0.0065599828 0 3513600 -0.0065599844 -0.0065599844 -8.1721258e-07 -2.9978385e-06 6.8614728e-08 4.7758606e-07 -0.0065599844 0 3513700 -0.0065599861 -0.0065599861 -7.9663803e-07 -2.9329459e-06 6.7798655e-08 4.7523312e-07 -0.0065599861 0 3513800 -0.0065599876 -0.0065599876 -7.7676023e-07 -2.8697303e-06 6.6955008e-08 4.7249458e-07 -0.0065599876 0 3513900 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-5.0027851e-07 -1.9331016e-06 4.9258795e-08 3.8300725e-07 -0.0065600095 0 3515800 -0.0065600104 -0.0065600104 -4.8977722e-07 -1.8952783e-06 4.8359186e-08 3.7758746e-07 -0.0065600104 0 3515900 -0.0065600112 -0.0065600112 -4.7958212e-07 -1.8583933e-06 4.7469767e-08 3.7217715e-07 -0.0065600112 0 3516000 -0.006560012 -0.006560012 -4.6968231e-07 -1.8224211e-06 4.6591056e-08 3.667831e-07 -0.006560012 0 3516100 -0.0065600128 -0.0065600128 -4.6006734e-07 -1.787337e-06 4.5723488e-08 3.6141152e-07 -0.0065600128 0 3516200 -0.0065600136 -0.0065600136 -4.5072721e-07 -1.7531171e-06 4.4867456e-08 3.5606807e-07 -0.0065600136 0 3516300 -0.0065600143 -0.0065600143 -4.4165229e-07 -1.719738e-06 4.4023306e-08 3.5075786e-07 -0.0065600143 0 3516400 -0.0065600151 -0.0065600151 -4.3283341e-07 -1.687177e-06 4.3191302e-08 3.4548552e-07 -0.0065600151 0 3516500 -0.0065600158 -0.0065600158 -4.2426172e-07 -1.6554121e-06 4.2371704e-08 3.4025524e-07 -0.0065600158 0 3516600 -0.0065600165 -0.0065600165 -4.1592875e-07 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-0.0065600308 0 3519400 -0.0065600312 -0.0065600312 -2.5369344e-07 -1.0004236e-06 2.4096871e-08 2.1524644e-07 -0.0065600312 0 3519500 -0.0065600316 -0.0065600316 -2.4974703e-07 -9.8480257e-07 2.3640182e-08 2.119213e-07 -0.0065600316 0 3519600 -0.006560032 -0.006560032 -2.4589247e-07 -9.6952846e-07 2.3193356e-08 2.0865769e-07 -0.006560032 0 3519700 -0.0065600323 -0.0065600323 -2.4212712e-07 -9.5459234e-07 2.2756193e-08 2.0545477e-07 -0.0065600323 0 3519800 -0.0065600327 -0.0065600327 -2.3844841e-07 -9.3998549e-07 2.2328531e-08 2.0231172e-07 -0.0065600327 0 3519900 -0.0065600331 -0.0065600331 -2.3485388e-07 -9.2569947e-07 2.1910181e-08 1.9922765e-07 -0.0065600331 0 3520000 -0.0065600335 -0.0065600335 -2.3134113e-07 -9.1172604e-07 2.1500957e-08 1.9620169e-07 -0.0065600335 0 3520100 -0.0065600338 -0.0065600338 -2.2790785e-07 -8.9805719e-07 2.1100679e-08 1.9323295e-07 -0.0065600338 0 3520200 -0.0065600342 -0.0065600342 -2.2455183e-07 -8.8468516e-07 2.0709158e-08 1.9032052e-07 -0.0065600342 0 3520300 -0.0065600346 -0.0065600346 -2.2127088e-07 -8.7160238e-07 2.0326219e-08 1.8746353e-07 -0.0065600346 0 3520400 -0.0065600349 -0.0065600349 -2.1806292e-07 -8.5880147e-07 1.99517e-08 1.8466101e-07 -0.0065600349 0 3520500 -0.0065600353 -0.0065600353 -2.1492593e-07 -8.4627528e-07 1.9585396e-08 1.8191209e-07 -0.0065600353 0 3520600 -0.0065600356 -0.0065600356 -2.1185796e-07 -8.3401686e-07 1.9227147e-08 1.7921584e-07 -0.0065600356 0 3520700 -0.0065600359 -0.0065600359 -2.088571e-07 -8.2201943e-07 1.8876794e-08 1.7657133e-07 -0.0065600359 0 3520800 -0.0065600363 -0.0065600363 -2.0592152e-07 -8.1027639e-07 1.853416e-08 1.7397767e-07 -0.0065600363 0 3520900 -0.0065600366 -0.0065600366 -2.0304946e-07 -7.9878137e-07 1.819907e-08 1.714339e-07 -0.0065600366 0 3521000 -0.0065600369 -0.0065600369 -2.0023918e-07 -7.8752809e-07 1.7871371e-08 1.6893917e-07 -0.0065600369 0 3521100 -0.0065600372 -0.0065600372 -1.9748903e-07 -7.7651053e-07 1.7550894e-08 1.6649255e-07 -0.0065600372 0 3521200 -0.0065600376 -0.0065600376 -1.9479738e-07 -7.6572276e-07 1.7237484e-08 1.6409314e-07 -0.0065600376 0 3521300 -0.0065600379 -0.0065600379 -1.9216268e-07 -7.5515908e-07 1.6930983e-08 1.6174005e-07 -0.0065600379 0 3521400 -0.0065600382 -0.0065600382 -1.8958342e-07 -7.4481388e-07 1.6631235e-08 1.5943239e-07 -0.0065600382 0 3521485 -0.0065600384 -0.0065600384 -1.8743354e-07 -7.3618821e-07 1.638165e-08 1.5750595e-07 -0.0065600384 0 Loop time of 44.0148 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655986736498 -0.00656003842267 -0.00656003842569 Force two-norm initial, final = 2.81596e-05 1.73689e-06 Force max component initial, final = 2.53299e-05 4.36973e-07 Final line search alpha, max atom move = 1 4.36973e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.517 | 39.517 | 39.517 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.134 | 1.134 | 1.134 | 0.0 | 2.58 Output | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.10 Modify | 0.051607 | 0.051607 | 0.051607 | 0.0 | 0.12 Other | | 3.267 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3521485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3521485 -0.0065623303 -0.0065623303 -0.0031256878 0.0038511054 -0.0028483703 -0.010379798 -0.0065623303 0 3521500 -0.0065623363 -0.0065623363 -0.00036329638 0.0021634674 -0.00059448938 -0.0026588672 -0.0065623363 0 3521600 -0.0065623418 -0.0065623418 -1.521278e-06 2.4485606e-07 -3.7232683e-06 -1.0854219e-06 -0.0065623418 0 3521700 -0.0065623464 -0.0065623464 -1.4767555e-06 -4.0035113e-06 -4.0504809e-07 -2.1707089e-08 -0.0065623464 0 3521800 -0.0065623509 -0.0065623509 -1.4326736e-06 -3.9238449e-06 -3.8280579e-07 8.6299244e-09 -0.0065623509 0 3521900 -0.0065623552 -0.0065623552 -1.3903449e-06 -3.8356379e-06 -3.7159718e-07 3.6200271e-08 -0.0065623552 0 3522000 -0.0065623593 -0.0065623593 -1.3496923e-06 -3.749712e-06 -3.6087072e-07 6.150581e-08 -0.0065623593 0 3522100 -0.0065623632 -0.0065623632 -1.3106368e-06 -3.6660332e-06 -3.5057422e-07 8.4697114e-08 -0.0065623632 0 3522200 -0.006562367 -0.006562367 -1.2731034e-06 -3.5845389e-06 -3.406869e-07 1.0591555e-07 -0.006562367 0 3522300 -0.0065623706 -0.0065623706 -1.2370214e-06 -3.5051686e-06 -3.3118917e-07 1.2529359e-07 -0.0065623706 0 3522400 -0.0065623741 -0.0065623741 -1.2023235e-06 -3.4278635e-06 -3.2206255e-07 1.429554e-07 -0.0065623741 0 3522500 -0.0065623775 -0.0065623775 -1.1689462e-06 -3.3525664e-06 -3.1328947e-07 1.5901734e-07 -0.0065623775 0 3522600 -0.0065623807 -0.0065623807 -1.1368289e-06 -3.2792219e-06 -3.0485335e-07 1.735884e-07 -0.0065623807 0 3522700 -0.0065623838 -0.0065623838 -1.1059146e-06 -3.2077761e-06 -2.9673848e-07 1.8677069e-07 -0.0065623838 0 3522800 -0.0065623869 -0.0065623869 -1.076149e-06 -3.1381768e-06 -2.8892996e-07 1.9865991e-07 -0.0065623869 0 3522900 -0.0065623898 -0.0065623898 -1.0474804e-06 -3.0703732e-06 -2.814137e-07 2.0934565e-07 -0.0065623898 0 3523000 -0.0065623926 -0.0065623926 -1.0198601e-06 -3.0043159e-06 -2.7417632e-07 2.1891185e-07 -0.0065623926 0 3523100 -0.0065623953 -0.0065623953 -9.9324173e-07 -2.9399571e-06 -2.6720516e-07 2.2743708e-07 -0.0065623953 0 3523200 -0.0065623979 -0.0065623979 -9.6758114e-07 -2.8772502e-06 -2.6048818e-07 2.3499494e-07 -0.0065623979 0 3523300 -0.0065624004 -0.0065624004 -9.4283655e-07 -2.8161499e-06 -2.5401401e-07 2.416543e-07 -0.0065624004 0 3523400 -0.0065624028 -0.0065624028 -9.1896821e-07 -2.7566124e-06 -2.4777184e-07 2.4747964e-07 -0.0065624028 0 3523500 -0.0065624052 -0.0065624052 -8.9593838e-07 -2.698595e-06 -2.4175141e-07 2.5253131e-07 -0.0065624052 0 3523600 -0.0065624074 -0.0065624074 -8.7371113e-07 -2.6420562e-06 -2.3594296e-07 2.5686578e-07 -0.0065624074 0 3523700 -0.0065624096 -0.0065624096 -8.5225238e-07 -2.5869557e-06 -2.3033727e-07 2.6053584e-07 -0.0065624096 0 3523800 -0.0065624118 -0.0065624118 -8.3152963e-07 -2.5332543e-06 -2.2492554e-07 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2.0131031e-07 -0.0065624603 0 3527500 -0.0065624612 -0.0065624612 -3.8858169e-07 -1.2548291e-06 -1.0920446e-07 1.9828849e-07 -0.0065624612 0 3527600 -0.006562462 -0.006562462 -3.8198452e-07 -1.2337719e-06 -1.0746719e-07 1.9528555e-07 -0.006562462 0 3527700 -0.0065624629 -0.0065624629 -3.7555701e-07 -1.2132015e-06 -1.057735e-07 1.9230397e-07 -0.0065624629 0 3527800 -0.0065624637 -0.0065624637 -3.6929368e-07 -1.1931051e-06 -1.04122e-07 1.8934606e-07 -0.0065624637 0 3527900 -0.0065624645 -0.0065624645 -3.6318928e-07 -1.1734704e-06 -1.0251131e-07 1.8641386e-07 -0.0065624645 0 3528000 -0.0065624653 -0.0065624653 -3.5723874e-07 -1.1542853e-06 -1.0094014e-07 1.8350923e-07 -0.0065624653 0 3528100 -0.0065624661 -0.0065624661 -3.5143719e-07 -1.1355382e-06 -9.9407225e-08 1.8063383e-07 -0.0065624661 0 3528200 -0.0065624669 -0.0065624669 -3.4577995e-07 -1.1172176e-06 -9.7911374e-08 1.7778913e-07 -0.0065624669 0 3528300 -0.0065624677 -0.0065624677 -3.4026252e-07 -1.0993126e-06 -9.6451428e-08 1.7497644e-07 -0.0065624677 0 3528400 -0.0065624684 -0.0065624684 -3.3488054e-07 -1.0818123e-06 -9.5026255e-08 1.7219693e-07 -0.0065624684 0 3528500 -0.0065624692 -0.0065624692 -3.2962983e-07 -1.0647063e-06 -9.3634808e-08 1.694516e-07 -0.0065624692 0 3528600 -0.0065624699 -0.0065624699 -3.2450636e-07 -1.0479844e-06 -9.2276037e-08 1.6674132e-07 -0.0065624699 0 3528700 -0.0065624706 -0.0065624706 -3.1950624e-07 -1.0316367e-06 -9.0948949e-08 1.6406687e-07 -0.0065624706 0 3528800 -0.0065624713 -0.0065624713 -3.1462574e-07 -1.0156535e-06 -8.9652582e-08 1.6142888e-07 -0.0065624713 0 3528900 -0.006562472 -0.006562472 -3.0986125e-07 -1.0000256e-06 -8.8386029e-08 1.5882788e-07 -0.006562472 0 3529000 -0.0065624727 -0.0065624727 -3.0520929e-07 -9.8474377e-07 -8.7148393e-08 1.5626431e-07 -0.0065624727 0 3529100 -0.0065624734 -0.0065624734 -3.0066649e-07 -9.6979916e-07 -8.5938802e-08 1.5373851e-07 -0.0065624734 0 3529200 -0.0065624741 -0.0065624741 -2.9622962e-07 -9.5518317e-07 -8.4756445e-08 1.5125075e-07 -0.0065624741 0 3529300 -0.0065624747 -0.0065624747 -2.9189556e-07 -9.408874e-07 -8.3600524e-08 1.4880124e-07 -0.0065624747 0 3529400 -0.0065624754 -0.0065624754 -2.876613e-07 -9.269037e-07 -8.2470265e-08 1.4639006e-07 -0.0065624754 0 3529500 -0.006562476 -0.006562476 -2.8352392e-07 -9.1322412e-07 -8.1364929e-08 1.4401728e-07 -0.006562476 0 3529600 -0.0065624767 -0.0065624767 -2.7948062e-07 -8.9984096e-07 -8.0283799e-08 1.4168289e-07 -0.0065624767 0 3529700 -0.0065624773 -0.0065624773 -2.7552868e-07 -8.8674667e-07 -7.9226178e-08 1.3938681e-07 -0.0065624773 0 3529800 -0.0065624779 -0.0065624779 -2.7166548e-07 -8.7393399e-07 -7.8191412e-08 1.3712896e-07 -0.0065624779 0 3529900 -0.0065624785 -0.0065624785 -2.678885e-07 -8.6139579e-07 -7.7178854e-08 1.3490914e-07 -0.0065624785 0 3530000 -0.0065624791 -0.0065624791 -2.6419527e-07 -8.4912514e-07 -7.6187862e-08 1.327272e-07 -0.0065624791 0 3530100 -0.0065624797 -0.0065624797 -2.6058345e-07 -8.3711534e-07 -7.5217859e-08 1.3058286e-07 -0.0065624797 0 3530200 -0.0065624803 -0.0065624803 -2.5705074e-07 -8.2535982e-07 -7.4268252e-08 1.2847586e-07 -0.0065624803 0 3530300 -0.0065624809 -0.0065624809 -2.5359494e-07 -8.1385222e-07 -7.3338478e-08 1.2640589e-07 -0.0065624809 0 3530400 -0.0065624815 -0.0065624815 -2.5021391e-07 -8.0258635e-07 -7.2428009e-08 1.2437263e-07 -0.0065624815 0 3530500 -0.006562482 -0.006562482 -2.4690558e-07 -7.9155616e-07 -7.1536299e-08 1.2237572e-07 -0.006562482 0 3530600 -0.0065624826 -0.0065624826 -2.4366795e-07 -7.8075579e-07 -7.0662851e-08 1.2041478e-07 -0.0065624826 0 3530700 -0.0065624831 -0.0065624831 -2.4049912e-07 -7.7017955e-07 -6.980718e-08 1.1848938e-07 -0.0065624831 0 3530800 -0.0065624837 -0.0065624837 -2.3739717e-07 -7.5982185e-07 -6.8968799e-08 1.1659915e-07 -0.0065624837 0 3530900 -0.0065624842 -0.0065624842 -2.3436031e-07 -7.4967731e-07 -6.8147254e-08 1.1474363e-07 -0.0065624842 0 3531000 -0.0065624848 -0.0065624848 -2.3138679e-07 -7.3974065e-07 -6.7342093e-08 1.1292238e-07 -0.0065624848 0 3531100 -0.0065624853 -0.0065624853 -2.2847491e-07 -7.3000677e-07 -6.6552898e-08 1.1113493e-07 -0.0065624853 0 3531200 -0.0065624858 -0.0065624858 -2.2562303e-07 -7.2047067e-07 -6.5779247e-08 1.0938082e-07 -0.0065624858 0 3531300 -0.0065624863 -0.0065624863 -2.2282955e-07 -7.111275e-07 -6.5020724e-08 1.0765957e-07 -0.0065624863 0 3531400 -0.0065624868 -0.0065624868 -2.2009295e-07 -7.0197257e-07 -6.4276963e-08 1.0597068e-07 -0.0065624868 0 3531485 -0.0065624873 -0.0065624873 -2.1781042e-07 -6.9433541e-07 -6.3656069e-08 1.0456021e-07 -0.0065624873 0 Loop time of 43.9988 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656233034134 -0.00656248726499 -0.00656248727003 Force two-norm initial, final = 3.10116e-05 2.24525e-06 Force max component initial, final = 2.74168e-05 5.51303e-07 Final line search alpha, max atom move = 1 5.51303e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.713 | 39.713 | 39.713 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91779 | 0.91779 | 0.91779 | 0.0 | 2.09 Output | 0.023932 | 0.023932 | 0.023932 | 0.0 | 0.05 Modify | 0.067784 | 0.067784 | 0.067784 | 0.0 | 0.15 Other | | 3.277 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3531485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3531485 -0.0065650118 -0.0065650118 -0.0034269926 0.0036179793 -0.0034448465 -0.010454111 -0.0065650118 0 3531500 -0.0065650179 -0.0065650179 -0.00039731415 0.0021784336 -0.00074117919 -0.0026291969 -0.0065650179 0 3531600 -0.0065650239 -0.0065650239 -1.4605467e-06 1.6932748e-06 -4.6127836e-06 -1.4621313e-06 -0.0065650239 0 3531700 -0.0065650291 -0.0065650291 -1.4177178e-06 -2.8352132e-06 -1.0446407e-06 -3.7329954e-07 -0.0065650291 0 3531800 -0.0065650341 -0.0065650341 -1.3757229e-06 -2.7834374e-06 -1.008433e-06 -3.352984e-07 -0.0065650341 0 3531900 -0.0065650389 -0.0065650389 -1.3354273e-06 -2.7217479e-06 -9.8416415e-07 -3.0037e-07 -0.0065650389 0 3532000 -0.0065650435 -0.0065650435 -1.2967536e-06 -2.6616715e-06 -9.6068849e-07 -2.679009e-07 -0.0065650435 0 3532100 -0.006565048 -0.006565048 -1.2596243e-06 -2.6031919e-06 -9.3794539e-07 -2.3773551e-07 -0.006565048 0 3532200 -0.0065650523 -0.0065650523 -1.2239659e-06 -2.5462625e-06 -9.1590729e-07 -2.097279e-07 -0.0065650523 0 3532300 -0.0065650564 -0.0065650564 -1.1897089e-06 -2.4908379e-06 -8.9454792e-07 -1.8374092e-07 -0.0065650564 0 3532400 -0.0065650604 -0.0065650604 -1.1567876e-06 -2.4368746e-06 -8.7384218e-07 -1.5964596e-07 -0.0065650604 0 3532500 -0.0065650642 -0.0065650642 -1.1251394e-06 -2.3843301e-06 -8.5376606e-07 -1.3732215e-07 -0.0065650642 0 3532600 -0.006565068 -0.006565068 -1.0947054e-06 -2.3331636e-06 -8.3429662e-07 -1.1665611e-07 -0.006565068 0 3532700 -0.0065650715 -0.0065650715 -1.0654295e-06 -2.2833353e-06 -8.1541189e-07 -9.7541325e-08 -0.0065650715 0 3532800 -0.006565075 -0.006565075 -1.0372585e-06 -2.2348069e-06 -7.9709083e-07 -7.987785e-08 -0.006565075 0 3532900 -0.0065650784 -0.0065650784 -1.0101421e-06 -2.1875412e-06 -7.7931332e-07 -6.3571895e-08 -0.0065650784 0 3533000 -0.0065650816 -0.0065650816 -9.8403257e-07 -2.1415022e-06 -7.620601e-07 -4.8535387e-08 -0.0065650816 0 3533100 -0.0065650847 -0.0065650847 -9.5888448e-07 -2.0966551e-06 -7.4531267e-07 -3.4685697e-08 -0.0065650847 0 3533200 -0.0065650878 -0.0065650878 -9.3465484e-07 -2.0529659e-06 -7.2905335e-07 -2.1945269e-08 -0.0065650878 0 3533300 -0.0065650907 -0.0065650907 -9.1130282e-07 -2.010402e-06 -7.1326515e-07 -1.0241321e-08 -0.0065650907 0 3533400 -0.0065650936 -0.0065650936 -8.8878966e-07 -1.9689316e-06 -6.9793181e-07 4.9442816e-10 -0.0065650936 0 3533500 -0.0065650963 -0.0065650963 -8.6707853e-07 -1.9285239e-06 -6.8303771e-07 1.0326033e-08 -0.0065650963 0 3533600 -0.006565099 -0.006565099 -8.4613446e-07 -1.8891491e-06 -6.6856788e-07 1.9313624e-08 -0.006565099 0 3533700 -0.0065651016 -0.0065651016 -8.2592423e-07 -1.8507783e-06 -6.5450793e-07 2.751356e-08 -0.0065651016 0 3533800 -0.0065651041 -0.0065651041 -8.0641625e-07 -1.8133834e-06 -6.4084406e-07 3.4978729e-08 -0.0065651041 0 3533900 -0.0065651066 -0.0065651066 -7.8758048e-07 -1.7769372e-06 -6.27563e-07 4.1758741e-08 -0.0065651066 0 3534000 -0.006565109 -0.006565109 -7.6938838e-07 -1.7414132e-06 -6.1465203e-07 4.7900098e-08 -0.006565109 0 3534100 -0.0065651113 -0.0065651113 -7.5181281e-07 -1.706786e-06 -6.0209889e-07 5.3446402e-08 -0.0065651113 0 3534200 -0.0065651136 -0.0065651136 -7.3482794e-07 -1.6730305e-06 -5.8989182e-07 5.8438552e-08 -0.0065651136 0 3534300 -0.0065651158 -0.0065651158 -7.1840915e-07 -1.6401228e-06 -5.7801951e-07 6.2914884e-08 -0.0065651158 0 3534400 -0.0065651179 -0.0065651179 -7.0253308e-07 -1.6080395e-06 -5.6647106e-07 6.691131e-08 -0.0065651179 0 3534500 -0.00656512 -0.00656512 -6.8717743e-07 -1.5767578e-06 -5.5523602e-07 7.0461496e-08 -0.00656512 0 3534600 -0.006565122 -0.006565122 -6.7232099e-07 -1.5462556e-06 -5.4430432e-07 7.3597007e-08 -0.006565122 0 3534700 -0.006565124 -0.006565124 -6.5794354e-07 -1.5165117e-06 -5.3366625e-07 7.6347363e-08 -0.006565124 0 3534800 -0.006565126 -0.006565126 -6.4402581e-07 -1.4875053e-06 -5.2331246e-07 7.8740284e-08 -0.006565126 0 3534900 -0.0065651279 -0.0065651279 -6.3054946e-07 -1.4592161e-06 -5.1323399e-07 8.0801682e-08 -0.0065651279 0 3535000 -0.0065651297 -0.0065651297 -6.1749699e-07 -1.4316246e-06 -5.0342217e-07 8.2555822e-08 -0.0065651297 0 3535100 -0.0065651315 -0.0065651315 -6.0485168e-07 -1.4047118e-06 -4.9386864e-07 8.4025451e-08 -0.0065651315 0 3535200 -0.0065651333 -0.0065651333 -5.9259762e-07 -1.3784593e-06 -4.8456537e-07 8.523185e-08 -0.0065651333 0 3535300 -0.006565135 -0.006565135 -5.8071963e-07 -1.3528491e-06 -4.7550462e-07 8.6194886e-08 -0.006565135 0 3535400 -0.0065651367 -0.0065651367 -5.6920319e-07 -1.3278639e-06 -4.6667888e-07 8.6933223e-08 -0.0065651367 0 3535500 -0.0065651383 -0.0065651383 -5.5803446e-07 -1.3034867e-06 -4.5808099e-07 8.7464275e-08 -0.0065651383 0 3535600 -0.0065651399 -0.0065651399 -5.4720023e-07 -1.279701e-06 -4.4970395e-07 8.7804308e-08 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-2.3973393e-07 -5.5110643e-07 -1.972781e-07 2.9182728e-08 -0.0065651979 0 3541200 -0.0065651986 -0.0065651986 -2.3700693e-07 -5.443172e-07 -1.949396e-07 2.823601e-08 -0.0065651986 0 3541300 -0.0065651994 -0.0065651994 -2.3433389e-07 -5.3766229e-07 -1.9264688e-07 2.7307501e-08 -0.0065651994 0 3541400 -0.0065652001 -0.0065652001 -2.3171339e-07 -5.3113843e-07 -1.9039881e-07 2.6397074e-08 -0.0065652001 0 3541485 -0.0065652007 -0.0065652007 -2.2952623e-07 -5.2569382e-07 -1.8852222e-07 2.5637342e-08 -0.0065652007 0 Loop time of 44.0997 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656501176163 -0.0065652006741 -0.00656520068116 Force two-norm initial, final = 3.14896e-05 2.65659e-06 Force max component initial, final = 2.76067e-05 6.34575e-07 Final line search alpha, max atom move = 1 6.34575e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.356 | 39.356 | 39.356 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0446 | 1.0446 | 1.0446 | 0.0 | 2.37 Output | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.05 Modify | 0.051508 | 0.051508 | 0.051508 | 0.0 | 0.12 Other | | 3.624 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3541485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3541485 -0.0065672473 -0.0065672473 -0.0027032113 0.0044553866 -0.0034935477 -0.0090714728 -0.0065672473 0 3541500 -0.0065672528 -0.0065672528 -0.00031344 0.0023499483 -0.00094688216 -0.0023433862 -0.0065672528 0 3541600 -0.0065672581 -0.0065672581 -1.1637725e-06 3.8415907e-06 -5.7891222e-06 -1.5437861e-06 -0.0065672581 0 3541700 -0.0065672627 -0.0065672627 -1.1308862e-06 -1.2397932e-06 -1.6521569e-06 -5.0070867e-07 -0.0065672627 0 3541800 -0.0065672671 -0.0065672671 -1.0987004e-06 -1.2246908e-06 -1.6031902e-06 -4.6822043e-07 -0.0065672671 0 3541900 -0.0065672713 -0.0065672713 -1.0678177e-06 -1.1973141e-06 -1.5677692e-06 -4.3836964e-07 -0.0065672713 0 3542000 -0.0065672754 -0.0065672754 -1.0381778e-06 -1.1706943e-06 -1.5333704e-06 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3550100 -0.0065674195 -0.0065674195 -2.4555911e-07 -2.9570465e-07 -3.8527629e-07 -5.5696377e-08 -0.0065674195 0 3550200 -0.0065674204 -0.0065674204 -2.428656e-07 -2.9213023e-07 -3.8054903e-07 -5.5917523e-08 -0.0065674204 0 3550300 -0.0065674213 -0.0065674213 -2.4022633e-07 -2.8862753e-07 -3.7591704e-07 -5.6134411e-08 -0.0065674213 0 3550400 -0.0065674222 -0.0065674222 -2.3763982e-07 -2.8519477e-07 -3.7137794e-07 -5.6346739e-08 -0.0065674222 0 3550500 -0.0065674231 -0.0065674231 -2.3510464e-07 -2.8183023e-07 -3.6692946e-07 -5.655421e-08 -0.0065674231 0 3550600 -0.006567424 -0.006567424 -2.3261939e-07 -2.7853223e-07 -3.6256937e-07 -5.6756568e-08 -0.006567424 0 3550700 -0.0065674248 -0.0065674248 -2.3018273e-07 -2.7529911e-07 -3.5829549e-07 -5.6953593e-08 -0.0065674248 0 3550800 -0.0065674257 -0.0065674257 -2.2779338e-07 -2.721293e-07 -3.5410573e-07 -5.7145097e-08 -0.0065674257 0 3550900 -0.0065674265 -0.0065674265 -2.2545005e-07 -2.6902125e-07 -3.4999801e-07 -5.7330887e-08 -0.0065674265 0 3551000 -0.0065674274 -0.0065674274 -2.2315157e-07 -2.6597347e-07 -3.4597038e-07 -5.7510872e-08 -0.0065674274 0 3551100 -0.0065674282 -0.0065674282 -2.2089673e-07 -2.6298446e-07 -3.4202086e-07 -5.768487e-08 -0.0065674282 0 3551200 -0.0065674291 -0.0065674291 -2.1868441e-07 -2.6005282e-07 -3.3814758e-07 -5.7852817e-08 -0.0065674291 0 3551300 -0.0065674299 -0.0065674299 -2.1651349e-07 -2.5717716e-07 -3.3434869e-07 -5.8014616e-08 -0.0065674299 0 3551400 -0.0065674307 -0.0065674307 -2.1438291e-07 -2.5435612e-07 -3.306224e-07 -5.8170217e-08 -0.0065674307 0 3551485 -0.0065674314 -0.0065674314 -2.1260286e-07 -2.5200021e-07 -3.2751083e-07 -5.8297551e-08 -0.0065674314 0 Loop time of 44.1214 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656724730642 -0.00656743138853 -0.00656743139664 Force two-norm initial, final = 2.90734e-05 2.84752e-06 Force max component initial, final = 2.39495e-05 6.55633e-07 Final line search alpha, max atom move = 1 6.55633e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 39.602 | 39.602 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0944 | 1.0944 | 1.0944 | 0.0 | 2.48 Output | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 0.01 Modify | 0.072051 | 0.072051 | 0.072051 | 0.0 | 0.16 Other | | 3.35 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3551485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3551485 -0.0065689789 -0.0065689789 -0.0020142353 0.0040210042 -0.0035697254 -0.0064939848 -0.0065689789 0 3551500 -0.0065689824 -0.0065689824 -0.00023319726 0.0020607285 -0.0010922999 -0.0016680203 -0.0065689824 0 3551600 -0.006568986 -0.006568986 -7.5257066e-07 4.8549675e-06 -5.962836e-06 -1.1498435e-06 -0.006568986 0 3551700 -0.0065689891 -0.0065689891 -7.3282562e-07 7.4076114e-08 -1.9143868e-06 -3.5816614e-07 -0.0065689891 0 3551800 -0.006568992 -0.006568992 -7.1400179e-07 6.1207343e-08 -1.8625017e-06 -3.4071098e-07 -0.006568992 0 3551900 -0.0065689949 -0.0065689949 -6.959198e-07 6.0700967e-08 -1.8235306e-06 -3.2492974e-07 -0.0065689949 0 3552000 -0.0065689977 -0.0065689977 -6.7854457e-07 6.0166013e-08 -1.7856224e-06 -3.1017727e-07 -0.0065689977 0 3552100 -0.0065690004 -0.0065690004 -6.6184249e-07 5.9574737e-08 -1.748714e-06 -2.9638823e-07 -0.0065690004 0 3552200 -0.006569003 -0.006569003 -6.4578176e-07 5.8932823e-08 -1.712776e-06 -2.8350206e-07 -0.006569003 0 3552300 -0.0065690056 -0.0065690056 -6.3033226e-07 5.8245608e-08 -1.6777805e-06 -2.714619e-07 -0.0065690056 0 3552400 -0.006569008 -0.006569008 -6.1546543e-07 5.7518073e-08 -1.6437e-06 -2.6021438e-07 -0.006569008 0 3552500 -0.0065690105 -0.0065690105 -6.0115427e-07 5.6754793e-08 -1.6105082e-06 -2.4970944e-07 -0.0065690105 0 3552600 -0.0065690128 -0.0065690128 -5.8737313e-07 5.5960056e-08 -1.5781794e-06 -2.3990007e-07 -0.0065690128 0 3552700 -0.0065690151 -0.0065690151 -5.7409774e-07 5.51378e-08 -1.5466889e-06 -2.3074212e-07 -0.0065690151 0 3552800 -0.0065690174 -0.0065690174 -5.6130507e-07 5.4291683e-08 -1.5160127e-06 -2.2219423e-07 -0.0065690174 0 3552900 -0.0065690196 -0.0065690196 -5.4897328e-07 5.3425106e-08 -1.4861274e-06 -2.1421752e-07 -0.0065690196 0 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-1.792219e-07 4.2878758e-09 -4.3730857e-07 -1.0464502e-07 -0.0065691196 0 3561200 -0.0065691204 -0.0065691204 -1.7772187e-07 4.0655147e-09 -4.3276653e-07 -1.0446459e-07 -0.0065691204 0 3561300 -0.0065691211 -0.0065691211 -1.762475e-07 3.848578e-09 -4.2830926e-07 -1.0428182e-07 -0.0065691211 0 3561400 -0.0065691219 -0.0065691219 -1.7479814e-07 3.6369753e-09 -4.2393471e-07 -1.0409669e-07 -0.0065691219 0 3561485 -0.0065691226 -0.0065691226 -1.735854e-07 3.4611883e-09 -4.2027992e-07 -1.0393747e-07 -0.0065691226 0 Loop time of 44.0737 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656897888034 -0.00656912255808 -0.00656912256578 Force two-norm initial, final = 2.29603e-05 2.77408e-06 Force max component initial, final = 1.71413e-05 6.03663e-07 Final line search alpha, max atom move = 1 6.03663e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93368 | 0.93368 | 0.93368 | 0.0 | 2.12 Output | 0.06459 | 0.06459 | 0.06459 | 0.0 | 0.15 Modify | 0.084014 | 0.084014 | 0.084014 | 0.0 | 0.19 Other | | 3.471 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3561485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3561485 -0.0065696742 -0.0065696742 -0.00067370245 0.0037248394 -0.0034141845 -0.0023317622 -0.0065696742 0 3561500 -0.0065696759 -0.0065696759 -7.8584489e-05 0.0016696451 -0.0012879357 -0.00061746284 -0.0065696759 0 3561600 -0.0065696774 -0.0065696774 -3.1440078e-07 4.7376363e-06 -5.1922682e-06 -4.8857046e-07 -0.0065696774 0 3561700 -0.0065696786 -0.0065696786 -3.0821504e-07 4.7040379e-07 -1.2825221e-06 -1.1252685e-07 -0.0065696786 0 3561800 -0.0065696798 -0.0065696798 -3.0293179e-07 4.5019864e-07 -1.2482031e-06 -1.1079091e-07 -0.0065696798 0 3561900 -0.006569681 -0.006569681 -2.9781966e-07 4.4159783e-07 -1.2253946e-06 -1.0966224e-07 -0.006569681 0 3562000 -0.0065696821 -0.0065696821 -2.9286992e-07 4.3323423e-07 -1.2031978e-06 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-0.0065697524 0 3571100 -0.006569753 -0.006569753 -1.1993435e-07 1.2211628e-07 -3.8379097e-07 -9.8128373e-08 -0.006569753 0 3571200 -0.0065697535 -0.0065697535 -1.1922492e-07 1.2099933e-07 -3.8073133e-07 -9.7942775e-08 -0.0065697535 0 3571300 -0.0065697541 -0.0065697541 -1.1852503e-07 1.1990205e-07 -3.7772214e-07 -9.7755013e-08 -0.0065697541 0 3571400 -0.0065697547 -0.0065697547 -1.1783448e-07 1.1882397e-07 -3.7476223e-07 -9.7565175e-08 -0.0065697547 0 3571485 -0.0065697552 -0.0065697552 -1.1725471e-07 1.1792237e-07 -3.7228423e-07 -9.7402252e-08 -0.0065697552 0 Loop time of 44.0355 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656967417422 -0.00656975516526 -0.00656975517096 Force two-norm initial, final = 1.51036e-05 2.38681e-06 Force max component initial, final = 9.83054e-06 4.60886e-07 Final line search alpha, max atom move = 1 4.60886e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.269 | 39.269 | 39.269 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1993 | 1.1993 | 1.1993 | 0.0 | 2.72 Output | 0.044188 | 0.044188 | 0.044188 | 0.0 | 0.10 Modify | 0.051648 | 0.051648 | 0.051648 | 0.0 | 0.12 Other | | 3.472 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3571485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3571485 -0.0065689878 -0.0065689878 0.0010610549 0.0030823884 -0.0030211596 0.0031219357 -0.0065689878 0 3571500 -0.0065689892 -0.0065689892 0.00012071141 0.0010503296 -0.0014537951 0.00076559973 -0.0065689892 0 3571600 -0.0065689901 -0.0065689901 -4.7509302e-09 2.8381662e-06 -2.7008699e-06 -1.5154899e-07 -0.0065689901 0 3571700 -0.0065689908 -0.0065689908 -5.0179886e-09 -3.9874951e-07 7.1910379e-07 -3.3540825e-07 -0.0065689908 0 3571800 -0.0065689914 -0.0065689914 -6.076127e-09 -3.9343709e-07 7.0078714e-07 -3.2557843e-07 -0.0065689914 0 3571900 -0.006568992 -0.006568992 -7.1474077e-09 -3.7941825e-07 6.7436583e-07 -3.1638981e-07 -0.006568992 0 3572000 -0.0065689926 -0.0065689926 -8.2257424e-09 -3.658294e-07 6.4874069e-07 -3.0758852e-07 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-5.2252738e-08 3.063217e-08 -1.0929321e-07 -7.809717e-08 -0.0065690286 0 3581200 -0.0065690289 -0.0065690289 -5.2282768e-08 3.138352e-08 -1.1067194e-07 -7.755988e-08 -0.0065690289 0 3581300 -0.0065690292 -0.0065690292 -5.230881e-08 3.2111117e-08 -1.1200399e-07 -7.7033556e-08 -0.0065690292 0 3581400 -0.0065690295 -0.0065690295 -5.2330993e-08 3.2815665e-08 -1.1329076e-07 -7.6517888e-08 -0.0065690295 0 3581485 -0.0065690298 -0.0065690298 -5.2346901e-08 3.3396916e-08 -1.1434988e-07 -7.6087738e-08 -0.0065690298 0 Loop time of 44.1299 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656898784955 -0.00656902979546 -0.00656902979861 Force two-norm initial, final = 1.42953e-05 1.77541e-06 Force max component initial, final = 8.23891e-06 3.33053e-07 Final line search alpha, max atom move = 1 3.33053e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.905 | 39.905 | 39.905 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0771 | 1.0771 | 1.0771 | 0.0 | 2.44 Output | 0.023734 | 0.023734 | 0.023734 | 0.0 | 0.05 Modify | 0.031151 | 0.031151 | 0.031151 | 0.0 | 0.07 Other | | 3.093 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3581485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3581485 -0.0065667908 -0.0065667908 0.0029770129 0.0021229819 -0.0024277247 0.0092357815 -0.0065667908 0 3581500 -0.006566795 -0.006566795 0.0003404862 0.00026400487 -0.0015609688 0.0023184225 -0.006566795 0 3581600 -0.0065667984 -0.0065667984 1.1359351e-07 -1.8646732e-07 1.5150123e-06 -9.8776443e-07 -0.0065667984 0 3581700 -0.0065668012 -0.0065668012 1.1885432e-07 -1.9916681e-06 4.1160668e-06 -1.7678357e-06 -0.0065668012 0 3581800 -0.0065668039 -0.0065668039 1.2363692e-07 -1.9359261e-06 4.002973e-06 -1.6961361e-06 -0.0065668039 0 3581900 -0.0065668065 -0.0065668065 1.2774336e-07 -1.8763673e-06 3.887468e-06 -1.6278706e-06 -0.0065668065 0 3582000 -0.006566809 -0.006566809 1.3123144e-07 -1.8189091e-06 3.7755922e-06 -1.5629888e-06 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3591200 -0.0065668668 -0.0065668668 1.768292e-08 -1.6931574e-07 3.5541843e-07 -1.3305393e-07 -0.0065668668 0 3591300 -0.006566867 -0.006566867 1.6968761e-08 -1.6565199e-07 3.473648e-07 -1.3080653e-07 -0.006566867 0 3591400 -0.0065668672 -0.0065668672 1.6270389e-08 -1.620768e-07 3.3950415e-07 -1.2861619e-07 -0.0065668672 0 3591485 -0.0065668674 -0.0065668674 1.5688943e-08 -1.5910563e-07 3.3297037e-07 -1.2679792e-07 -0.0065668674 0 Loop time of 44.0704 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065667908303 -0.00656686735094 -0.00656686735278 Force two-norm initial, final = 2.64256e-05 1.35648e-06 Force max component initial, final = 2.4375e-05 2.43321e-07 Final line search alpha, max atom move = 1 2.43321e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.936 | 39.936 | 39.936 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86143 | 0.86143 | 0.86143 | 0.0 | 1.95 Output | 0.0032766 | 0.0032766 | 0.0032766 | 0.0 | 0.01 Modify | 0.071873 | 0.071873 | 0.071873 | 0.0 | 0.16 Other | | 3.197 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3591485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3591485 -0.0065632573 -0.0065632573 0.0047693271 0.000969209 -0.0017306016 0.015069374 -0.0065632573 0 3591500 -0.0065632672 -0.0065632672 0.00054649701 -0.00056719416 -0.0015912369 0.0037979221 -0.0065632672 0 3591600 -0.0065632765 -0.0065632765 1.3907662e-07 -2.7468357e-06 6.6219269e-06 -3.4578614e-06 -0.0065632765 0 3591700 -0.0065632845 -0.0065632845 1.5875094e-07 -3.0054282e-06 8.2086799e-06 -4.7269988e-06 -0.0065632845 0 3591800 -0.006563292 -0.006563292 1.7861391e-07 -2.9087352e-06 7.9712966e-06 -4.5267196e-06 -0.006563292 0 3591900 -0.0065632992 -0.0065632992 1.9631827e-07 -2.8135457e-06 7.7389388e-06 -4.3364383e-06 -0.0065632992 0 3592000 -0.0065633059 -0.0065633059 2.1203932e-07 -2.7221825e-06 7.5143919e-06 -4.1560915e-06 -0.0065633059 0 3592100 -0.0065633123 -0.0065633123 2.2593863e-07 -2.6344706e-06 7.2973736e-06 -3.9850871e-06 -0.0065633123 0 3592200 -0.0065633184 -0.0065633184 2.3816557e-07 -2.5502379e-06 7.0876063e-06 -3.8228718e-06 -0.0065633184 0 3592300 -0.0065633242 -0.0065633242 2.4885823e-07 -2.4693212e-06 6.8848236e-06 -3.6689277e-06 -0.0065633242 0 3592400 -0.0065633296 -0.0065633296 2.5814418e-07 -2.3915665e-06 6.6887694e-06 -3.5227704e-06 -0.0065633296 0 3592500 -0.0065633348 -0.0065633348 2.661413e-07 -2.3168279e-06 6.4991983e-06 -3.3839465e-06 -0.0065633348 0 3592600 -0.0065633397 -0.0065633397 2.7295851e-07 -2.2449674e-06 6.3158743e-06 -3.2520314e-06 -0.0065633397 0 3592700 -0.0065633444 -0.0065633444 2.786964e-07 -2.1758541e-06 6.1385709e-06 -3.1266276e-06 -0.0065633444 0 3592800 -0.0065633488 -0.0065633488 2.8344789e-07 -2.1093642e-06 5.9670706e-06 -3.0073627e-06 -0.0065633488 0 3592900 -0.006563353 -0.006563353 2.8729875e-07 -2.0453804e-06 5.8011643e-06 -2.8938877e-06 -0.006563353 0 3593000 -0.006563357 -0.006563357 2.9032817e-07 -1.9837911e-06 5.6406511e-06 -2.7858754e-06 -0.006563357 0 3593100 -0.0065633609 -0.0065633609 2.9260925e-07 -1.924491e-06 5.4853379e-06 -2.6830192e-06 -0.0065633609 0 3593200 -0.0065633645 -0.0065633645 2.942094e-07 -1.8673797e-06 5.3350393e-06 -2.5850313e-06 -0.0065633645 0 3593300 -0.006563368 -0.006563368 2.9519087e-07 -1.8123622e-06 5.1895767e-06 -2.491642e-06 -0.006563368 0 3593400 -0.0065633713 -0.0065633713 2.95611e-07 -1.759348e-06 5.0487788e-06 -2.4025979e-06 -0.0065633713 0 3593500 -0.0065633744 -0.0065633744 2.955227e-07 -1.7082513e-06 4.9124806e-06 -2.3176612e-06 -0.0065633744 0 3593600 -0.0065633775 -0.0065633775 2.9497469e-07 -1.6589906e-06 4.7805234e-06 -2.2366087e-06 -0.0065633775 0 3593700 -0.0065633803 -0.0065633803 2.940119e-07 -1.6114884e-06 4.6527548e-06 -2.1592307e-06 -0.0065633803 0 3593800 -0.0065633831 -0.0065633831 2.9267567e-07 -1.5656707e-06 4.5290278e-06 -2.0853301e-06 -0.0065633831 0 3593900 -0.0065633857 -0.0065633857 2.9100408e-07 -1.5214675e-06 4.4092013e-06 -2.0147216e-06 -0.0065633857 0 3594000 -0.0065633882 -0.0065633882 2.8903215e-07 -1.478812e-06 4.2931394e-06 -1.947231e-06 -0.0065633882 0 3594100 -0.0065633906 -0.0065633906 2.8679212e-07 -1.4376404e-06 4.1807114e-06 -1.8826946e-06 -0.0065633906 0 3594200 -0.006563393 -0.006563393 2.8431358e-07 -1.3978923e-06 4.0717913e-06 -1.8209582e-06 -0.006563393 0 3594300 -0.0065633952 -0.0065633952 2.8162375e-07 -1.3595099e-06 3.966258e-06 -1.7618768e-06 -0.0065633952 0 3594400 -0.0065633973 -0.0065633973 2.7874762e-07 -1.3224382e-06 3.8639948e-06 -1.7053137e-06 -0.0065633973 0 3594500 -0.0065633993 -0.0065633993 2.7570811e-07 -1.2866247e-06 3.7648894e-06 -1.6511404e-06 -0.0065633993 0 3594600 -0.0065634013 -0.0065634013 2.7252625e-07 -1.2520193e-06 3.6688337e-06 -1.5992357e-06 -0.0065634013 0 3594700 -0.0065634031 -0.0065634031 2.6922131e-07 -1.2185743e-06 3.5757235e-06 -1.5494853e-06 -0.0065634031 0 3594800 -0.0065634049 -0.0065634049 2.6581093e-07 -1.1862441e-06 3.4854585e-06 -1.5017816e-06 -0.0065634049 0 3594900 -0.0065634067 -0.0065634067 2.6231124e-07 -1.1549853e-06 3.3979421e-06 -1.4560231e-06 -0.0065634067 0 3595000 -0.0065634083 -0.0065634083 2.58737e-07 -1.1247562e-06 3.3130811e-06 -1.4121139e-06 -0.0065634083 0 3595100 -0.0065634099 -0.0065634099 2.5510168e-07 -1.0955172e-06 3.230786e-06 -1.3699637e-06 -0.0065634099 0 3595200 -0.0065634115 -0.0065634115 2.5141756e-07 -1.0672303e-06 3.1509701e-06 -1.3294872e-06 -0.0065634115 0 3595300 -0.006563413 -0.006563413 2.4769585e-07 -1.0398592e-06 3.0735504e-06 -1.2906037e-06 -0.006563413 0 3595400 -0.0065634144 -0.0065634144 2.4394671e-07 -1.0133692e-06 2.9984464e-06 -1.2532371e-06 -0.0065634144 0 3595500 -0.0065634158 -0.0065634158 2.4017942e-07 -9.8772726e-07 2.925581e-06 -1.2173154e-06 -0.0065634158 0 3595600 -0.0065634171 -0.0065634171 2.3640236e-07 -9.6290152e-07 2.8548793e-06 -1.1827707e-06 -0.0065634171 0 3595700 -0.0065634184 -0.0065634184 2.3262314e-07 -9.3886163e-07 2.7862697e-06 -1.1495386e-06 -0.0065634184 0 3595800 -0.0065634197 -0.0065634197 2.2884864e-07 -9.155785e-07 2.7196827e-06 -1.1175583e-06 -0.0065634197 0 3595900 -0.0065634209 -0.0065634209 2.2508506e-07 -8.9302428e-07 2.6550515e-06 -1.0867721e-06 -0.0065634209 0 3596000 -0.006563422 -0.006563422 2.2133798e-07 -8.7117229e-07 2.5923117e-06 -1.0571255e-06 -0.006563422 0 3596100 -0.0065634231 -0.0065634231 2.1761242e-07 -8.4999698e-07 2.5314012e-06 -1.028567e-06 -0.0065634231 0 3596200 -0.0065634242 -0.0065634242 2.1391287e-07 -8.2947382e-07 2.4722599e-06 -1.0010475e-06 -0.0065634242 0 3596300 -0.0065634253 -0.0065634253 2.1024333e-07 -8.0957936e-07 2.4148301e-06 -9.7452071e-07 -0.0065634253 0 3596400 -0.0065634263 -0.0065634263 2.0660738e-07 -7.9029106e-07 2.3590559e-06 -9.4894271e-07 -0.0065634263 0 3596500 -0.0065634273 -0.0065634273 2.0300815e-07 -7.7158732e-07 2.3048836e-06 -9.2427181e-07 -0.0065634273 0 3596600 -0.0065634282 -0.0065634282 1.9944844e-07 -7.5344742e-07 2.2522612e-06 -9.0046844e-07 -0.0065634282 0 3596700 -0.0065634292 -0.0065634292 1.9593068e-07 -7.3585147e-07 2.2011386e-06 -8.7749508e-07 -0.0065634292 0 3596800 -0.0065634301 -0.0065634301 1.9245699e-07 -7.1878041e-07 2.1514675e-06 -8.553161e-07 -0.0065634301 0 3596900 -0.006563431 -0.006563431 1.8902922e-07 -7.0221588e-07 2.1032012e-06 -8.3389764e-07 -0.006563431 0 3597000 -0.0065634318 -0.0065634318 1.8564891e-07 -6.8614031e-07 2.0562946e-06 -8.1320758e-07 -0.0065634318 0 3597100 -0.0065634326 -0.0065634326 1.8231742e-07 -6.7053678e-07 2.0107044e-06 -7.9321532e-07 -0.0065634326 0 3597200 -0.0065634334 -0.0065634334 1.7903585e-07 -6.5538906e-07 1.9663884e-06 -7.7389183e-07 -0.0065634334 0 3597300 -0.0065634342 -0.0065634342 1.7580511e-07 -6.4068154e-07 1.9233063e-06 -7.5520946e-07 -0.0065634342 0 3597400 -0.006563435 -0.006563435 1.7262589e-07 -6.2639924e-07 1.8814189e-06 -7.3714196e-07 -0.006563435 0 3597500 -0.0065634357 -0.0065634357 1.6949879e-07 -6.1252773e-07 1.8406884e-06 -7.1966427e-07 -0.0065634357 0 3597600 -0.0065634364 -0.0065634364 1.6642419e-07 -5.9905314e-07 1.8010783e-06 -7.0275259e-07 -0.0065634364 0 3597700 -0.0065634371 -0.0065634371 1.6340234e-07 -5.8596217e-07 1.7625534e-06 -6.8638423e-07 -0.0065634371 0 3597800 -0.0065634378 -0.0065634378 1.6043341e-07 -5.7324195e-07 1.7250797e-06 -6.7053756e-07 -0.0065634378 0 3597900 -0.0065634385 -0.0065634385 1.5751741e-07 -5.6088017e-07 1.6886244e-06 -6.5519198e-07 -0.0065634385 0 3598000 -0.0065634391 -0.0065634391 1.5465426e-07 -5.4886495e-07 1.6531556e-06 -6.4032788e-07 -0.0065634391 0 3598100 -0.0065634397 -0.0065634397 1.5184379e-07 -5.3718487e-07 1.6186428e-06 -6.2592652e-07 -0.0065634397 0 3598200 -0.0065634404 -0.0065634404 1.4908575e-07 -5.2582892e-07 1.5850562e-06 -6.1197001e-07 -0.0065634404 0 3598300 -0.006563441 -0.006563441 1.4637982e-07 -5.1478649e-07 1.5523673e-06 -5.984413e-07 -0.006563441 0 3598400 -0.0065634416 -0.0065634416 1.437256e-07 -5.0404739e-07 1.5205483e-06 -5.8532412e-07 -0.0065634416 0 3598500 -0.0065634421 -0.0065634421 1.4112263e-07 -4.9360181e-07 1.4895726e-06 -5.7260294e-07 -0.0065634421 0 3598600 -0.0065634427 -0.0065634427 1.3857041e-07 -4.8344026e-07 1.4594144e-06 -5.6026288e-07 -0.0065634427 0 3598700 -0.0065634432 -0.0065634432 1.3606839e-07 -4.7355362e-07 1.4300485e-06 -5.4828976e-07 -0.0065634432 0 3598800 -0.0065634438 -0.0065634438 1.3361597e-07 -4.6393311e-07 1.401451e-06 -5.3667001e-07 -0.0065634438 0 3598900 -0.0065634443 -0.0065634443 1.3121251e-07 -4.5457024e-07 1.3735985e-06 -5.2539067e-07 -0.0065634443 0 3599000 -0.0065634448 -0.0065634448 1.2885737e-07 -4.4545687e-07 1.3464683e-06 -5.1443934e-07 -0.0065634448 0 3599100 -0.0065634453 -0.0065634453 1.2654985e-07 -4.365851e-07 1.3200388e-06 -5.0380412e-07 -0.0065634453 0 3599200 -0.0065634458 -0.0065634458 1.2428924e-07 -4.2794734e-07 1.2942887e-06 -4.9347368e-07 -0.0065634458 0 3599300 -0.0065634463 -0.0065634463 1.220748e-07 -4.1953626e-07 1.2691978e-06 -4.8343712e-07 -0.0065634463 0 3599400 -0.0065634467 -0.0065634467 1.1990581e-07 -4.113448e-07 1.2447463e-06 -4.7368404e-07 -0.0065634467 0 3599500 -0.0065634472 -0.0065634472 1.1778148e-07 -4.0336614e-07 1.220915e-06 -4.6420446e-07 -0.0065634472 0 3599600 -0.0065634476 -0.0065634476 1.1570107e-07 -3.9559369e-07 1.1976857e-06 -4.5498879e-07 -0.0065634476 0 3599700 -0.0065634481 -0.0065634481 1.1366377e-07 -3.8802112e-07 1.1750404e-06 -4.4602791e-07 -0.0065634481 0 3599800 -0.0065634485 -0.0065634485 1.1166882e-07 -3.8064229e-07 1.1529618e-06 -4.3731301e-07 -0.0065634485 0 3599900 -0.0065634489 -0.0065634489 1.0971543e-07 -3.7345129e-07 1.1314333e-06 -4.2883567e-07 -0.0065634489 0 3600000 -0.0065634493 -0.0065634493 1.0780282e-07 -3.6644239e-07 1.1104386e-06 -4.2058779e-07 -0.0065634493 0 3600100 -0.0065634498 -0.0065634498 1.0593019e-07 -3.5961009e-07 1.0899623e-06 -4.1256161e-07 -0.0065634498 0 3600200 -0.0065634501 -0.0065634501 1.0409676e-07 -3.5294905e-07 1.069989e-06 -4.0474972e-07 -0.0065634501 0 3600300 -0.0065634505 -0.0065634505 1.0230174e-07 -3.4645414e-07 1.0505043e-06 -3.9714493e-07 -0.0065634505 0 3600400 -0.0065634509 -0.0065634509 1.0054436e-07 -3.4012038e-07 1.0314939e-06 -3.8974039e-07 -0.0065634509 0 3600500 -0.0065634513 -0.0065634513 9.882385e-08 -3.3394297e-07 1.012944e-06 -3.825295e-07 -0.0065634513 0 3600600 -0.0065634517 -0.0065634517 9.7139435e-08 -3.2791726e-07 9.948415e-07 -3.7550594e-07 -0.0065634517 0 3600700 -0.006563452 -0.006563452 9.5490368e-08 -3.2203876e-07 9.7717346e-07 -3.6866359e-07 -0.006563452 0 3600800 -0.0065634524 -0.0065634524 9.3875889e-08 -3.1630317e-07 9.5992743e-07 -3.619966e-07 -0.0065634524 0 3600900 -0.0065634527 -0.0065634527 9.2295251e-08 -3.1070626e-07 9.4309137e-07 -3.5549936e-07 -0.0065634527 0 3601000 -0.0065634531 -0.0065634531 9.0747741e-08 -3.0524399e-07 9.2665363e-07 -3.4916642e-07 -0.0065634531 0 3601100 -0.0065634534 -0.0065634534 8.9232626e-08 -2.9991244e-07 9.106029e-07 -3.4299258e-07 -0.0065634534 0 3601200 -0.0065634537 -0.0065634537 8.774919e-08 -2.9470783e-07 8.9492823e-07 -3.3697283e-07 -0.0065634537 0 3601300 -0.0065634541 -0.0065634541 8.6296739e-08 -2.8962649e-07 8.7961904e-07 -3.3110234e-07 -0.0065634541 0 3601400 -0.0065634544 -0.0065634544 8.4874572e-08 -2.8466487e-07 8.6466505e-07 -3.2537647e-07 -0.0065634544 0 3601485 -0.0065634547 -0.0065634547 8.3689047e-08 -2.8053907e-07 8.5222602e-07 -3.2061981e-07 -0.0065634547 0 Loop time of 44.0448 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656325725897 -0.00656345465187 -0.00656345465499 Force two-norm initial, final = 4.12163e-05 1.76754e-06 Force max component initial, final = 3.97783e-05 3.94484e-07 Final line search alpha, max atom move = 1 3.94484e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1955 | 1.1955 | 1.1955 | 0.0 | 2.71 Output | 0.044038 | 0.044038 | 0.044038 | 0.0 | 0.10 Modify | 0.031213 | 0.031213 | 0.031213 | 0.0 | 0.07 Other | | 3.173 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3601485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3601485 -0.0065588078 -0.0065588078 0.0061569289 -0.00019298183 -0.0010502279 0.019713996 -0.0065588078 0 3601500 -0.0065588247 -0.0065588247 0.0007071695 -0.0013036745 -0.0015455285 0.0049707115 -0.0065588247 0 3601600 -0.0065588411 -0.0065588411 2.5477561e-07 -3.4359353e-06 1.1293622e-05 -7.0933603e-06 -0.0065588411 0 3601700 -0.0065588554 -0.0065588554 2.8708165e-07 -2.3625866e-06 1.1871961e-05 -8.6481295e-06 -0.0065588554 0 3601800 -0.0065588689 -0.0065588689 3.2069787e-07 -2.2736146e-06 1.1513463e-05 -8.2777545e-06 -0.0065588689 0 3601900 -0.0065588817 -0.0065588817 3.504763e-07 -2.1895134e-06 1.1167573e-05 -7.9266312e-06 -0.0065588817 0 3602000 -0.0065588937 -0.0065588937 3.7674061e-07 -2.1094e-06 1.083402e-05 -7.5943979e-06 -0.0065588937 0 3602100 -0.0065589052 -0.0065589052 3.9979111e-07 -2.033049e-06 1.0512309e-05 -7.2798866e-06 -0.0065589052 0 3602200 -0.006558916 -0.006558916 4.1990418e-07 -1.9602502e-06 1.0201971e-05 -6.9820079e-06 -0.006558916 0 3602300 -0.0065589263 -0.0065589263 4.3733429e-07 -1.8908069e-06 9.9025555e-06 -6.6997457e-06 -0.0065589263 0 3602400 -0.0065589361 -0.0065589361 4.523156e-07 -1.8245347e-06 9.6136338e-06 -6.4321523e-06 -0.0065589361 0 3602500 -0.0065589453 -0.0065589453 4.6506362e-07 -1.7612607e-06 9.3347945e-06 -6.1783429e-06 -0.0065589453 0 3602600 -0.0065589542 -0.0065589542 4.7577661e-07 -1.700823e-06 9.0656445e-06 -5.9374916e-06 -0.0065589542 0 3602700 -0.0065589625 -0.0065589625 4.8463698e-07 -1.6430694e-06 8.8058076e-06 -5.7088273e-06 -0.0065589625 0 3602800 -0.0065589705 -0.0065589705 4.918125e-07 -1.5878572e-06 8.5549239e-06 -5.4916292e-06 -0.0065589705 0 3602900 -0.0065589781 -0.0065589781 4.9745746e-07 -1.5350524e-06 8.3126488e-06 -5.285224e-06 -0.0065589781 0 3603000 -0.0065589853 -0.0065589853 5.0171367e-07 -1.4845291e-06 8.0786522e-06 -5.088982e-06 -0.0065589853 0 3603100 -0.0065589922 -0.0065589922 5.0471153e-07 -1.4361689e-06 7.852618e-06 -4.9023145e-06 -0.0065589922 0 3603200 -0.0065589988 -0.0065589988 5.065708e-07 -1.3898607e-06 7.6342436e-06 -4.7246705e-06 -0.0065589988 0 3603300 -0.0065590051 -0.0065590051 5.0740156e-07 -1.3454996e-06 7.4232388e-06 -4.5555345e-06 -0.0065590051 0 3603400 -0.0065590111 -0.0065590111 5.0730486e-07 -1.3029872e-06 7.2193256e-06 -4.3944238e-06 -0.0065590111 0 3603500 -0.0065590168 -0.0065590168 5.0637347e-07 -1.2622306e-06 7.0222374e-06 -4.2408863e-06 -0.0065590168 0 3603600 -0.0065590223 -0.0065590223 5.0469254e-07 -1.2231426e-06 6.8317187e-06 -4.0944985e-06 -0.0065590223 0 3603700 -0.0065590275 -0.0065590275 5.0234014e-07 -1.1856407e-06 6.6475246e-06 -3.9548635e-06 -0.0065590275 0 3603800 -0.0065590325 -0.0065590325 4.993879e-07 -1.1496474e-06 6.46942e-06 -3.8216089e-06 -0.0065590325 0 3603900 -0.0065590374 -0.0065590374 4.9590144e-07 -1.1150892e-06 6.2971793e-06 -3.6943858e-06 -0.0065590374 0 3604000 -0.006559042 -0.006559042 4.9194087e-07 -1.0818973e-06 6.1305864e-06 -3.5728665e-06 -0.006559042 0 3604100 -0.0065590464 -0.0065590464 4.8756125e-07 -1.0500062e-06 5.9694336e-06 -3.4567436e-06 -0.0065590464 0 3604200 -0.0065590506 -0.0065590506 4.828129e-07 -1.0193544e-06 5.8135216e-06 -3.3457285e-06 -0.0065590506 0 3604300 -0.0065590547 -0.0065590547 4.7774189e-07 -9.8988365e-07 5.6626592e-06 -3.2395499e-06 -0.0065590547 0 3604400 -0.0065590587 -0.0065590587 4.7239028e-07 -9.6153888e-07 5.5166628e-06 -3.137953e-06 -0.0065590587 0 3604500 -0.0065590624 -0.0065590624 4.6679649e-07 -9.3426806e-07 5.3753559e-06 -3.0406984e-06 -0.0065590624 0 3604600 -0.0065590661 -0.0065590661 4.6099556e-07 -9.0802192e-07 5.2385692e-06 -2.9475606e-06 -0.0065590661 0 3604700 -0.0065590696 -0.0065590696 4.5501944e-07 -8.8275386e-07 5.10614e-06 -2.8583278e-06 -0.0065590696 0 3604800 -0.0065590729 -0.0065590729 4.4889722e-07 -8.5841974e-07 4.977912e-06 -2.7728006e-06 -0.0065590729 0 3604900 -0.0065590762 -0.0065590762 4.4265536e-07 -8.3497773e-07 4.853735e-06 -2.6907912e-06 -0.0065590762 0 3605000 -0.0065590793 -0.0065590793 4.3631791e-07 -8.1238821e-07 4.7334647e-06 -2.6121227e-06 -0.0065590793 0 3605100 -0.0065590824 -0.0065590824 4.299067e-07 -7.9061363e-07 4.6169623e-06 -2.5366286e-06 -0.0065590824 0 3605200 -0.0065590853 -0.0065590853 4.234415e-07 -7.6961834e-07 4.5040945e-06 -2.4641516e-06 -0.0065590853 0 3605300 -0.0065590881 -0.0065590881 4.1694021e-07 -7.4936852e-07 4.394733e-06 -2.3945439e-06 -0.0065590881 0 3605400 -0.0065590908 -0.0065590908 4.10419e-07 -7.298321e-07 4.2887547e-06 -2.3276656e-06 -0.0065590908 0 3605500 -0.0065590935 -0.0065590935 4.0389246e-07 -7.1097859e-07 4.1860409e-06 -2.2633849e-06 -0.0065590935 0 3605600 -0.0065590961 -0.0065590961 3.9737372e-07 -6.9277902e-07 4.0864776e-06 -2.2015774e-06 -0.0065590961 0 3605700 -0.0065590985 -0.0065590985 3.9087455e-07 -6.752059e-07 3.9899551e-06 -2.1421255e-06 -0.0065590985 0 3605800 -0.0065591009 -0.0065591009 3.8440554e-07 -6.5823307e-07 3.896368e-06 -2.0849183e-06 -0.0065591009 0 3605900 -0.0065591033 -0.0065591033 3.7797612e-07 -6.4183563e-07 3.8056147e-06 -2.0298507e-06 -0.0065591033 0 3606000 -0.0065591055 -0.0065591055 3.7159469e-07 -6.2598992e-07 3.7175975e-06 -1.9768235e-06 -0.0065591055 0 3606100 -0.0065591077 -0.0065591077 3.652687e-07 -6.106734e-07 3.6322224e-06 -1.9257429e-06 -0.0065591077 0 3606200 -0.0065591098 -0.0065591098 3.5900475e-07 -5.9586462e-07 3.5493989e-06 -1.8765201e-06 -0.0065591098 0 3606300 -0.0065591119 -0.0065591119 3.5280864e-07 -5.8154315e-07 3.4690399e-06 -1.8290709e-06 -0.0065591119 0 3606400 -0.0065591139 -0.0065591139 3.4668546e-07 -5.676895e-07 3.3910616e-06 -1.7833158e-06 -0.0065591139 0 3606500 -0.0065591159 -0.0065591159 3.406396e-07 -5.5428512e-07 3.3153832e-06 -1.7391793e-06 -0.0065591159 0 3606600 -0.0065591178 -0.0065591178 3.3467488e-07 -5.413123e-07 3.2419269e-06 -1.6965899e-06 -0.0065591178 0 3606700 -0.0065591196 -0.0065591196 3.2879456e-07 -5.2875418e-07 3.1706178e-06 -1.65548e-06 -0.0065591196 0 3606800 -0.0065591214 -0.0065591214 3.2300138e-07 -5.1659464e-07 3.1013839e-06 -1.6157851e-06 -0.0065591214 0 3606900 -0.0065591232 -0.0065591232 3.1729766e-07 -5.0481827e-07 3.0341557e-06 -1.5774444e-06 -0.0065591232 0 3607000 -0.0065591249 -0.0065591249 3.1168527e-07 -4.9341042e-07 2.9688661e-06 -1.5403999e-06 -0.0065591249 0 3607100 -0.0065591266 -0.0065591266 3.061657e-07 -4.8235706e-07 2.9054508e-06 -1.5045967e-06 -0.0065591266 0 3607200 -0.0065591282 -0.0065591282 3.0074012e-07 -4.7164477e-07 2.8438476e-06 -1.4699825e-06 -0.0065591282 0 3607300 -0.0065591298 -0.0065591298 2.9540936e-07 -4.6126077e-07 2.7839965e-06 -1.4365077e-06 -0.0065591298 0 3607400 -0.0065591313 -0.0065591313 2.9017401e-07 -4.5119278e-07 2.72584e-06 -1.4041252e-06 -0.0065591313 0 3607500 -0.0065591328 -0.0065591328 2.8503437e-07 -4.4142911e-07 2.6693223e-06 -1.3727901e-06 -0.0065591328 0 3607600 -0.0065591343 -0.0065591343 2.7999051e-07 -4.3195855e-07 2.6143898e-06 -1.3424597e-06 -0.0065591343 0 3607700 -0.0065591357 -0.0065591357 2.7504232e-07 -4.2277036e-07 2.5609908e-06 -1.3130935e-06 -0.0065591357 0 3607800 -0.0065591371 -0.0065591371 2.7018949e-07 -4.1385428e-07 2.5090755e-06 -1.2846527e-06 -0.0065591371 0 3607900 -0.0065591385 -0.0065591385 2.6543153e-07 -4.052005e-07 2.4585957e-06 -1.2571006e-06 -0.0065591385 0 3608000 -0.0065591399 -0.0065591399 2.6076783e-07 -3.9679957e-07 2.4095052e-06 -1.2304021e-06 -0.0065591399 0 3608100 -0.0065591412 -0.0065591412 2.5619762e-07 -3.8864248e-07 2.3617591e-06 -1.2045237e-06 -0.0065591412 0 3608200 -0.0065591425 -0.0065591425 2.5172006e-07 -3.8072059e-07 2.3153143e-06 -1.1794336e-06 -0.0065591425 0 3608300 -0.0065591437 -0.0065591437 2.4733413e-07 -3.730256e-07 2.2701293e-06 -1.1551013e-06 -0.0065591437 0 3608400 -0.0065591449 -0.0065591449 2.4303881e-07 -3.6554957e-07 2.2261639e-06 -1.1314979e-06 -0.0065591449 0 3608500 -0.0065591461 -0.0065591461 2.3883291e-07 -3.5828488e-07 2.1833794e-06 -1.1085958e-06 -0.0065591461 0 3608600 -0.0065591473 -0.0065591473 2.3471526e-07 -3.5122418e-07 2.1417383e-06 -1.0863683e-06 -0.0065591473 0 3608700 -0.0065591485 -0.0065591485 2.3068455e-07 -3.4436049e-07 2.1012045e-06 -1.0647904e-06 -0.0065591485 0 3608800 -0.0065591496 -0.0065591496 2.2673949e-07 -3.3768704e-07 2.0617434e-06 -1.0438379e-06 -0.0065591496 0 3608900 -0.0065591507 -0.0065591507 2.2287869e-07 -3.3119738e-07 2.0233212e-06 -1.0234877e-06 -0.0065591507 0 3609000 -0.0065591518 -0.0065591518 2.1910076e-07 -3.2488529e-07 1.9859055e-06 -1.0037179e-06 -0.0065591518 0 3609100 -0.0065591529 -0.0065591529 2.1540425e-07 -3.1874479e-07 1.949465e-06 -9.845074e-07 -0.0065591529 0 3609200 -0.0065591539 -0.0065591539 2.1178775e-07 -3.1277014e-07 1.9139693e-06 -9.6583597e-07 -0.0065591539 0 3609300 -0.006559155 -0.006559155 2.0824976e-07 -3.0695584e-07 1.8793895e-06 -9.4768437e-07 -0.006559155 0 3609400 -0.006559156 -0.006559156 2.047888e-07 -3.0129657e-07 1.8456971e-06 -9.3003412e-07 -0.006559156 0 3609500 -0.006559157 -0.006559157 2.014034e-07 -2.9578724e-07 1.812865e-06 -9.1286757e-07 -0.006559157 0 3609600 -0.0065591579 -0.0065591579 1.9809203e-07 -2.9042297e-07 1.7808669e-06 -8.9616779e-07 -0.0065591579 0 3609700 -0.0065591589 -0.0065591589 1.9485324e-07 -2.85199e-07 1.7496772e-06 -8.7991852e-07 -0.0065591589 0 3609800 -0.0065591598 -0.0065591598 1.916855e-07 -2.8011083e-07 1.7192716e-06 -8.6410425e-07 -0.0065591598 0 3609900 -0.0065591607 -0.0065591607 1.8858736e-07 -2.7515406e-07 1.6896262e-06 -8.4871005e-07 -0.0065591607 0 3610000 -0.0065591616 -0.0065591616 1.8555732e-07 -2.7032451e-07 1.6607181e-06 -8.3372164e-07 -0.0065591616 0 3610100 -0.0065591625 -0.0065591625 1.8259391e-07 -2.6561813e-07 1.6325251e-06 -8.191253e-07 -0.0065591625 0 3610200 -0.0065591634 -0.0065591634 1.7969569e-07 -2.61031e-07 1.6050259e-06 -8.0490787e-07 -0.0065591634 0 3610300 -0.0065591643 -0.0065591643 1.7686122e-07 -2.5655939e-07 1.5781998e-06 -7.9105675e-07 -0.0065591643 0 3610400 -0.0065591651 -0.0065591651 1.7408907e-07 -2.5219966e-07 1.5520266e-06 -7.7755976e-07 -0.0065591651 0 3610500 -0.0065591659 -0.0065591659 1.7137785e-07 -2.4794833e-07 1.5264872e-06 -7.644053e-07 -0.0065591659 0 3610600 -0.0065591668 -0.0065591668 1.6872616e-07 -2.4380205e-07 1.5015627e-06 -7.5158218e-07 -0.0065591668 0 3610700 -0.0065591676 -0.0065591676 1.6613265e-07 -2.3975756e-07 1.4772351e-06 -7.3907962e-07 -0.0065591676 0 3610800 -0.0065591683 -0.0065591683 1.6359594e-07 -2.3581177e-07 1.453487e-06 -7.2688735e-07 -0.0065591683 0 3610900 -0.0065591691 -0.0065591691 1.6111475e-07 -2.3196164e-07 1.4303013e-06 -7.149954e-07 -0.0065591691 0 3611000 -0.0065591699 -0.0065591699 1.5868775e-07 -2.2820427e-07 1.4076617e-06 -7.0339422e-07 -0.0065591699 0 3611100 -0.0065591706 -0.0065591706 1.5631368e-07 -2.2453687e-07 1.3855525e-06 -6.9207461e-07 -0.0065591706 0 3611200 -0.0065591714 -0.0065591714 1.5399126e-07 -2.2095671e-07 1.3639583e-06 -6.810278e-07 -0.0065591714 0 3611300 -0.0065591721 -0.0065591721 1.5171928e-07 -2.1746121e-07 1.3428643e-06 -6.7024521e-07 -0.0065591721 0 3611400 -0.0065591728 -0.0065591728 1.4949652e-07 -2.1404784e-07 1.3222561e-06 -6.597187e-07 -0.0065591728 0 3611485 -0.0065591734 -0.0065591734 1.47645e-07 -2.1120923e-07 1.3051108e-06 -6.5096661e-07 -0.0065591734 0 Loop time of 44.1855 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065588077557 -0.00655917342301 -0.00655917343004 Force two-norm initial, final = 5.36396e-05 2.65239e-06 Force max component initial, final = 5.20539e-05 6.79974e-07 Final line search alpha, max atom move = 1 6.79974e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2776 | 1.2776 | 1.2776 | 0.0 | 2.89 Output | 0.06056 | 0.06056 | 0.06056 | 0.0 | 0.14 Modify | 0.051625 | 0.051625 | 0.051625 | 0.0 | 0.12 Other | | 3.252 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3611485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3611485 -0.006553944 -0.006553944 0.0069881427 -0.0011857537 -0.00048024698 0.022630429 -0.006553944 0 3611500 -0.0065539664 -0.0065539664 0.00080513758 -0.0018447613 -0.0014409464 0.0057011204 -0.0065539664 0 3611600 -0.0065539887 -0.0065539887 5.6528868e-07 -2.0404906e-06 1.4477894e-05 -1.0741537e-05 -0.0065539887 0 3611700 -0.006554008 -0.006554008 5.9865226e-07 -5.401509e-08 1.4228e-05 -1.2378028e-05 -0.006554008 0 3611800 -0.0065540263 -0.0065540263 6.3482954e-07 -3.1076113e-08 1.3785339e-05 -1.1849775e-05 -0.0065540263 0 3611900 -0.0065540436 -0.0065540436 6.6612649e-07 -1.3096895e-08 1.336112e-05 -1.1349644e-05 -0.0065540436 0 3612000 -0.00655406 -0.00655406 6.9298084e-07 3.0990561e-09 1.2952674e-05 -1.0876831e-05 -0.00655406 0 3612100 -0.0065540756 -0.0065540756 7.1579851e-07 1.7668879e-08 1.2559335e-05 -1.0429608e-05 -0.0065540756 0 3612200 -0.0065540903 -0.0065540903 7.349516e-07 3.0750445e-08 1.218047e-05 -1.0006366e-05 -0.0065540903 0 3612300 -0.0065541044 -0.0065541044 7.5078111e-07 4.2470325e-08 1.1815481e-05 -9.6056077e-06 -0.0065541044 0 3612400 -0.0065541177 -0.0065541177 7.6359951e-07 5.2944776e-08 1.1463793e-05 -9.2259389e-06 -0.0065541177 0 3612500 -0.0065541303 -0.0065541303 7.7369306e-07 6.2280562e-08 1.112486e-05 -8.8660611e-06 -0.0065541303 0 3612600 -0.0065541424 -0.0065541424 7.8132394e-07 7.0575739e-08 1.0798161e-05 -8.5247646e-06 -0.0065541424 0 3612700 -0.0065541538 -0.0065541538 7.8673227e-07 7.7920375e-08 1.0483198e-05 -8.2009215e-06 -0.0065541538 0 3612800 -0.0065541648 -0.0065541648 7.9013784e-07 8.4397159e-08 1.0179497e-05 -7.8934803e-06 -0.0065541648 0 3612900 -0.0065541752 -0.0065541752 7.9174182e-07 9.0082016e-08 9.8866032e-06 -7.6014598e-06 -0.0065541752 0 3613000 -0.0065541852 -0.0065541852 7.9172826e-07 9.5044701e-08 9.6040843e-06 -7.3239442e-06 -0.0065541852 0 3613100 -0.0065541947 -0.0065541947 7.9026546e-07 9.9349209e-08 9.3315261e-06 -7.0600789e-06 -0.0065541947 0 3613200 -0.0065542037 -0.0065542037 7.8750732e-07 1.0305433e-07 9.0685328e-06 -6.8090652e-06 -0.0065542037 0 3613300 -0.0065542124 -0.0065542124 7.8359447e-07 1.06214e-07 8.8147263e-06 -6.5701569e-06 -0.0065542124 0 3613400 -0.0065542208 -0.0065542208 7.7865534e-07 1.0887772e-07 8.569745e-06 -6.3426567e-06 -0.0065542208 0 3613500 -0.0065542287 -0.0065542287 7.7280721e-07 1.1109094e-07 8.3332428e-06 -6.1259121e-06 -0.0065542287 0 3613600 -0.0065542364 -0.0065542364 7.6615708e-07 1.1289536e-07 8.1048889e-06 -5.919313e-06 -0.0065542364 0 3613700 -0.0065542437 -0.0065542437 7.5880251e-07 1.1432916e-07 7.8843665e-06 -5.7222882e-06 -0.0065542437 0 3613800 -0.0065542507 -0.0065542507 7.5083242e-07 1.1542743e-07 7.6713726e-06 -5.5343028e-06 -0.0065542507 0 3613900 -0.0065542575 -0.0065542575 7.4232781e-07 1.1622233e-07 7.4656171e-06 -5.354856e-06 -0.0065542575 0 3614000 -0.006554264 -0.006554264 7.3336236e-07 1.1674332e-07 7.266822e-06 -5.1834782e-06 -0.006554264 0 3614100 -0.0065542703 -0.0065542703 7.2400305e-07 1.170174e-07 7.0747212e-06 -5.0197294e-06 -0.0065542703 0 3614200 -0.0065542763 -0.0065542763 7.1431078e-07 1.1706931e-07 6.8890599e-06 -4.8631969e-06 -0.0065542763 0 3614300 -0.0065542821 -0.0065542821 7.0434075e-07 1.169217e-07 6.7095938e-06 -4.7134932e-06 -0.0065542821 0 3614400 -0.0065542877 -0.0065542877 6.9414305e-07 1.1659531e-07 6.5360888e-06 -4.570255e-06 -0.0065542877 0 3614500 -0.0065542931 -0.0065542931 6.8376301e-07 1.1610911e-07 6.3683207e-06 -4.4331407e-06 -0.0065542931 0 3614600 -0.0065542983 -0.0065542983 6.7324165e-07 1.1548046e-07 6.2060743e-06 -4.3018298e-06 -0.0065542983 0 3614700 -0.0065543033 -0.0065543033 6.6261597e-07 1.1472522e-07 6.0491434e-06 -4.1760207e-06 -0.0065543033 0 3614800 -0.0065543082 -0.0065543082 6.5191936e-07 1.1385789e-07 5.8973304e-06 -4.0554302e-06 -0.0065543082 0 3614900 -0.0065543129 -0.0065543129 6.4118186e-07 1.128917e-07 5.7504454e-06 -3.9397915e-06 -0.0065543129 0 3615000 -0.0065543175 -0.0065543175 6.3043046e-07 1.1183875e-07 5.6083066e-06 -3.8288539e-06 -0.0065543175 0 3615100 -0.0065543219 -0.0065543219 6.1968937e-07 1.1071004e-07 5.4707393e-06 -3.7223812e-06 -0.0065543219 0 3615200 -0.0065543262 -0.0065543262 6.0898022e-07 1.0951563e-07 5.337576e-06 -3.620151e-06 -0.0065543262 0 3615300 -0.0065543303 -0.0065543303 5.9832231e-07 1.0826467e-07 5.2086558e-06 -3.5219536e-06 -0.0065543303 0 3615400 -0.0065543344 -0.0065543344 5.8773282e-07 1.0696547e-07 5.0838245e-06 -3.4275915e-06 -0.0065543344 0 3615500 -0.0065543383 -0.0065543383 5.7722695e-07 1.056256e-07 4.9629337e-06 -3.3368785e-06 -0.0065543383 0 3615600 -0.0065543421 -0.0065543421 5.6681814e-07 1.0425193e-07 4.8458412e-06 -3.2496387e-06 -0.0065543421 0 3615700 -0.0065543458 -0.0065543458 5.5651819e-07 1.0285071e-07 4.7324102e-06 -3.1657063e-06 -0.0065543458 0 3615800 -0.0065543493 -0.0065543493 5.4633743e-07 1.0142757e-07 4.6225095e-06 -3.0849248e-06 -0.0065543493 0 3615900 -0.0065543528 -0.0065543528 5.3628486e-07 9.9987637e-08 4.5160129e-06 -3.007146e-06 -0.0065543528 0 3616000 -0.0065543562 -0.0065543562 5.263682e-07 9.8535538e-08 4.4127993e-06 -2.9322302e-06 -0.0065543562 0 3616100 -0.0065543595 -0.0065543595 5.165941e-07 9.7075424e-08 4.3127522e-06 -2.8600453e-06 -0.0065543595 0 3616200 -0.0065543628 -0.0065543628 5.0696816e-07 9.5611072e-08 4.2157596e-06 -2.7904662e-06 -0.0065543628 0 3616300 -0.0065543659 -0.0065543659 4.9749509e-07 9.4145851e-08 4.1217141e-06 -2.7233746e-06 -0.0065543659 0 3616400 -0.006554369 -0.006554369 4.8817874e-07 9.2682773e-08 4.0305121e-06 -2.6586586e-06 -0.006554369 0 3616500 -0.006554372 -0.006554372 4.7902222e-07 9.1224575e-08 3.9420542e-06 -2.5962122e-06 -0.006554372 0 3616600 -0.0065543749 -0.0065543749 4.7002794e-07 8.9773672e-08 3.8562449e-06 -2.5359348e-06 -0.0065543749 0 3616700 -0.0065543777 -0.0065543777 4.6119769e-07 8.8332208e-08 3.7729922e-06 -2.4777313e-06 -0.0065543777 0 3616800 -0.0065543805 -0.0065543805 4.5253274e-07 8.6902108e-08 3.6922076e-06 -2.4215115e-06 -0.0065543805 0 3616900 -0.0065543832 -0.0065543832 4.4403379e-07 8.5485048e-08 3.6138061e-06 -2.3671897e-06 -0.0065543832 0 3617000 -0.0065543859 -0.0065543859 4.3570116e-07 8.4082527e-08 3.5377057e-06 -2.3146847e-06 -0.0065543859 0 3617100 -0.0065543885 -0.0065543885 4.2753473e-07 8.2695843e-08 3.4638277e-06 -2.2639194e-06 -0.0065543885 0 3617200 -0.006554391 -0.006554391 4.1953402e-07 8.132613e-08 3.3920964e-06 -2.2148205e-06 -0.006554391 0 3617300 -0.0065543935 -0.0065543935 4.1169822e-07 7.9974356e-08 3.3224388e-06 -2.1673185e-06 -0.0065543935 0 3617400 -0.0065543959 -0.0065543959 4.0402626e-07 7.8641374e-08 3.2547846e-06 -2.1213472e-06 -0.0065543959 0 3617500 -0.0065543983 -0.0065543983 3.9651677e-07 7.732788e-08 3.1890663e-06 -2.0768439e-06 -0.0065543983 0 3617600 -0.0065544007 -0.0065544007 3.8916823e-07 7.603448e-08 3.1252188e-06 -2.0337486e-06 -0.0065544007 0 3617700 -0.006554403 -0.006554403 3.8197884e-07 7.4761655e-08 3.0631793e-06 -1.9920045e-06 -0.006554403 0 3617800 -0.0065544052 -0.0065544052 3.7494669e-07 7.3509808e-08 3.0028877e-06 -1.9515574e-06 -0.0065544052 0 3617900 -0.0065544074 -0.0065544074 3.6806969e-07 7.2279248e-08 2.9442857e-06 -1.9123558e-06 -0.0065544074 0 3618000 -0.0065544096 -0.0065544096 3.6134561e-07 7.1070188e-08 2.8873173e-06 -1.8743506e-06 -0.0065544096 0 3618100 -0.0065544117 -0.0065544117 3.5477216e-07 6.988282e-08 2.8319286e-06 -1.837495e-06 -0.0065544117 0 3618200 -0.0065544138 -0.0065544138 3.4834689e-07 6.8717209e-08 2.7780677e-06 -1.8017442e-06 -0.0065544138 0 3618300 -0.0065544158 -0.0065544158 3.4206733e-07 6.7573419e-08 2.7256844e-06 -1.7670558e-06 -0.0065544158 0 3618400 -0.0065544178 -0.0065544178 3.3593089e-07 6.6451421e-08 2.6747305e-06 -1.7333892e-06 -0.0065544178 0 3618500 -0.0065544198 -0.0065544198 3.29935e-07 6.5351164e-08 2.6251595e-06 -1.7007057e-06 -0.0065544198 0 3618600 -0.0065544217 -0.0065544217 3.2407698e-07 6.4272542e-08 2.5769266e-06 -1.6689682e-06 -0.0065544217 0 3618700 -0.0065544236 -0.0065544236 3.1835416e-07 6.3215426e-08 2.5299885e-06 -1.6381414e-06 -0.0065544236 0 3618800 -0.0065544255 -0.0065544255 3.1276385e-07 6.2179656e-08 2.4843036e-06 -1.6081917e-06 -0.0065544255 0 3618900 -0.0065544273 -0.0065544273 3.0730333e-07 6.1165026e-08 2.4398317e-06 -1.5790867e-06 -0.0065544273 0 3619000 -0.0065544291 -0.0065544291 3.0196988e-07 6.0171314e-08 2.396534e-06 -1.5507957e-06 -0.0065544291 0 3619100 -0.0065544309 -0.0065544309 2.9676079e-07 5.9198281e-08 2.3543732e-06 -1.5232892e-06 -0.0065544309 0 3619200 -0.0065544326 -0.0065544326 2.9167335e-07 5.8245656e-08 2.3133133e-06 -1.4965389e-06 -0.0065544326 0 3619300 -0.0065544344 -0.0065544344 2.8670488e-07 5.7313166e-08 2.2733195e-06 -1.470518e-06 -0.0065544344 0 3619400 -0.006554436 -0.006554436 2.818527e-07 5.6400508e-08 2.2343581e-06 -1.4452005e-06 -0.006554436 0 3619500 -0.0065544377 -0.0065544377 2.7711417e-07 5.550739e-08 2.196397e-06 -1.4205619e-06 -0.0065544377 0 3619600 -0.0065544393 -0.0065544393 2.7248665e-07 5.4633487e-08 2.1594048e-06 -1.3965783e-06 -0.0065544393 0 3619700 -0.006554441 -0.006554441 2.6796757e-07 5.3778468e-08 2.1233513e-06 -1.3732271e-06 -0.006554441 0 3619800 -0.0065544425 -0.0065544425 2.6355436e-07 5.2942016e-08 2.0882076e-06 -1.3504866e-06 -0.0065544425 0 3619900 -0.0065544441 -0.0065544441 2.5924449e-07 5.2123782e-08 2.0539456e-06 -1.3283359e-06 -0.0065544441 0 3620000 -0.0065544456 -0.0065544456 2.5503548e-07 5.1323433e-08 2.020538e-06 -1.306755e-06 -0.0065544456 0 3620100 -0.0065544472 -0.0065544472 2.5092488e-07 5.0540607e-08 1.9879588e-06 -1.2857248e-06 -0.0065544472 0 3620200 -0.0065544487 -0.0065544487 2.4691028e-07 4.9774974e-08 1.9561827e-06 -1.2652269e-06 -0.0065544487 0 3620300 -0.0065544501 -0.0065544501 2.4298933e-07 4.9026189e-08 1.9251853e-06 -1.2452435e-06 -0.0065544501 0 3620400 -0.0065544516 -0.0065544516 2.3915969e-07 4.8293891e-08 1.894943e-06 -1.2257578e-06 -0.0065544516 0 3620500 -0.006554453 -0.006554453 2.354191e-07 4.7577752e-08 1.865433e-06 -1.2067534e-06 -0.006554453 0 3620600 -0.0065544544 -0.0065544544 2.3176532e-07 4.6877418e-08 1.8366334e-06 -1.1882148e-06 -0.0065544544 0 3620700 -0.0065544558 -0.0065544558 2.2819616e-07 4.6192549e-08 1.8085229e-06 -1.1701269e-06 -0.0065544558 0 3620800 -0.0065544572 -0.0065544572 2.2470948e-07 4.5522789e-08 1.7810809e-06 -1.1524753e-06 -0.0065544572 0 3620900 -0.0065544585 -0.0065544585 2.2130318e-07 4.4867826e-08 1.7542878e-06 -1.1352461e-06 -0.0065544585 0 3621000 -0.0065544599 -0.0065544599 2.1797521e-07 4.4227305e-08 1.7281242e-06 -1.1184258e-06 -0.0065544599 0 3621100 -0.0065544612 -0.0065544612 2.1472358e-07 4.3600922e-08 1.7025716e-06 -1.1020018e-06 -0.0065544612 0 3621200 -0.0065544625 -0.0065544625 2.1154632e-07 4.2988331e-08 1.6776122e-06 -1.0859616e-06 -0.0065544625 0 3621300 -0.0065544638 -0.0065544638 2.0844151e-07 4.2389222e-08 1.6532287e-06 -1.0702934e-06 -0.0065544638 0 3621400 -0.0065544651 -0.0065544651 2.0540729e-07 4.1803279e-08 1.6294042e-06 -1.0549856e-06 -0.0065544651 0 3621485 -0.0065544661 -0.0065544661 2.0288234e-07 4.1315345e-08 1.6095809e-06 -1.0422493e-06 -0.0065544661 0 Loop time of 44.1633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655394397522 -0.00655446610357 -0.00655446611602 Force two-norm initial, final = 6.16588e-05 3.52798e-06 Force max component initial, final = 5.97779e-05 9.04158e-07 Final line search alpha, max atom move = 1 9.04158e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.073 | 40.073 | 40.073 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95881 | 0.95881 | 0.95881 | 0.0 | 2.17 Output | 0.023733 | 0.023733 | 0.023733 | 0.0 | 0.05 Modify | 0.067914 | 0.067914 | 0.067914 | 0.0 | 0.15 Other | | 3.04 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3621485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3621485 -0.0065490984 -0.0065490984 0.0072606734 -0.0018988981 -6.1816452e-05 0.023742735 -0.0065490984 0 3621500 -0.0065491234 -0.0065491234 0.00083954257 -0.002154778 -0.0013002183 0.005973624 -0.0065491234 0 3621600 -0.0065491483 -0.0065491483 1.0292484e-06 5.8484184e-07 1.584263e-05 -1.3339727e-05 -0.0065491483 0 3621700 -0.0065491701 -0.0065491701 1.0502831e-06 3.0417768e-06 1.5027894e-05 -1.4918821e-05 -0.0065491701 0 3621800 -0.0065491908 -0.0065491908 1.0757401e-06 2.9661927e-06 1.4553443e-05 -1.4292415e-05 -0.0065491908 0 3621900 -0.0065492104 -0.0065492104 1.0963282e-06 2.8881437e-06 1.4100427e-05 -1.3699586e-05 -0.0065492104 0 3622000 -0.0065492289 -0.0065492289 1.1125188e-06 2.8120853e-06 1.3664649e-05 -1.3139178e-05 -0.0065492289 0 3622100 -0.0065492466 -0.0065492466 1.1247481e-06 2.7380094e-06 1.3245356e-05 -1.2609121e-05 -0.0065492466 0 3622200 -0.0065492633 -0.0065492633 1.1334145e-06 2.6658937e-06 1.2841841e-05 -1.2107491e-05 -0.0065492633 0 3622300 -0.0065492793 -0.0065492793 1.1388814e-06 2.5957121e-06 1.2453433e-05 -1.1632501e-05 -0.0065492793 0 3622400 -0.0065492944 -0.0065492944 1.1414806e-06 2.5274361e-06 1.2079492e-05 -1.1182486e-05 -0.0065492944 0 3622500 -0.0065493089 -0.0065493089 1.1415144e-06 2.4610346e-06 1.1719407e-05 -1.0755899e-05 -0.0065493089 0 3622600 -0.0065493226 -0.0065493226 1.1392585e-06 2.3964748e-06 1.1372599e-05 -1.0351299e-05 -0.0065493226 0 3622700 -0.0065493358 -0.0065493358 1.1349643e-06 2.3337218e-06 1.1038514e-05 -9.9673431e-06 -0.0065493358 0 3622800 -0.0065493483 -0.0065493483 1.1288607e-06 2.2727398e-06 1.0716624e-05 -9.602782e-06 -0.0065493483 0 3622900 -0.0065493603 -0.0065493603 1.121156e-06 2.2134918e-06 1.0406426e-05 -9.2564498e-06 -0.0065493603 0 3623000 -0.0065493718 -0.0065493718 1.11204e-06 2.1559398e-06 1.010744e-05 -8.9272595e-06 -0.0065493718 0 3623100 -0.0065493828 -0.0065493828 1.1016851e-06 2.1000455e-06 9.8192068e-06 -8.6141969e-06 -0.0065493828 0 3623200 -0.0065493933 -0.0065493933 1.0902482e-06 2.04577e-06 9.5412901e-06 -8.3163155e-06 -0.0065493933 0 3623300 -0.0065494034 -0.0065494034 1.0778716e-06 1.9930741e-06 9.2732718e-06 -8.0327313e-06 -0.0065494034 0 3623400 -0.0065494131 -0.0065494131 1.0646845e-06 1.9419187e-06 9.0147532e-06 -7.7626184e-06 -0.0065494131 0 3623500 -0.0065494224 -0.0065494224 1.0508042e-06 1.8922645e-06 8.7653531e-06 -7.505205e-06 -0.0065494224 0 3623600 -0.0065494313 -0.0065494313 1.0363369e-06 1.8440726e-06 8.5247074e-06 -7.2597694e-06 -0.0065494313 0 3623700 -0.00654944 -0.00654944 1.0213786e-06 1.7973042e-06 8.2924681e-06 -7.0256365e-06 -0.00654944 0 3623800 -0.0065494482 -0.0065494482 1.0060163e-06 1.7519209e-06 8.0683023e-06 -6.8021744e-06 -0.0065494482 0 3623900 -0.0065494562 -0.0065494562 9.9032838e-07 1.7078847e-06 7.8518919e-06 -6.5887915e-06 -0.0065494562 0 3624000 -0.0065494639 -0.0065494639 9.7438572e-07 1.6651582e-06 7.6429324e-06 -6.3849335e-06 -0.0065494639 0 3624100 -0.0065494714 -0.0065494714 9.5825202e-07 1.6237043e-06 7.4411329e-06 -6.1900811e-06 -0.0065494714 0 3624200 -0.0065494785 -0.0065494785 9.419846e-07 1.5834867e-06 7.2462144e-06 -6.0037474e-06 -0.0065494785 0 3624300 -0.0065494855 -0.0065494855 9.256349e-07 1.5444698e-06 7.0579105e-06 -5.8254756e-06 -0.0065494855 0 3624400 -0.0065494922 -0.0065494922 9.0924899e-07 1.5066184e-06 6.8759657e-06 -5.6548371e-06 -0.0065494922 0 3624500 -0.0065494987 -0.0065494987 8.928681e-07 1.4698984e-06 6.7001356e-06 -5.4914297e-06 -0.0065494987 0 3624600 -0.006549505 -0.006549505 8.7652894e-07 1.4342759e-06 6.5301862e-06 -5.3348752e-06 -0.006549505 0 3624700 -0.0065495111 -0.0065495111 8.602642e-07 1.3997182e-06 6.3658931e-06 -5.1848187e-06 -0.0065495111 0 3624800 -0.006549517 -0.006549517 8.4410284e-07 1.3661932e-06 6.2070415e-06 -5.0409261e-06 -0.006549517 0 3624900 -0.0065495227 -0.0065495227 8.2807043e-07 1.3336694e-06 6.0534256e-06 -4.9028837e-06 -0.0065495227 0 3625000 -0.0065495283 -0.0065495283 8.1218951e-07 1.3021164e-06 5.9048481e-06 -4.7703959e-06 -0.0065495283 0 3625100 -0.0065495337 -0.0065495337 7.964798e-07 1.2715042e-06 5.7611197e-06 -4.6431845e-06 -0.0065495337 0 3625200 -0.006549539 -0.006549539 7.8095848e-07 1.2418039e-06 5.6220593e-06 -4.5209878e-06 -0.006549539 0 3625300 -0.0065495441 -0.0065495441 7.6564041e-07 1.2129871e-06 5.487493e-06 -4.4035589e-06 -0.0065495441 0 3625400 -0.0065495491 -0.0065495491 7.5053839e-07 1.1850265e-06 5.3572539e-06 -4.2906652e-06 -0.0065495491 0 3625500 -0.0065495539 -0.0065495539 7.3566328e-07 1.1578951e-06 5.2311822e-06 -4.1820875e-06 -0.0065495539 0 3625600 -0.0065495586 -0.0065495586 7.2102427e-07 1.131567e-06 5.1091244e-06 -4.0776186e-06 -0.0065495586 0 3625700 -0.0065495632 -0.0065495632 7.0662895e-07 1.1060169e-06 4.9909333e-06 -3.9770633e-06 -0.0065495632 0 3625800 -0.0065495677 -0.0065495677 6.9248351e-07 1.0812203e-06 4.8764675e-06 -3.8802373e-06 -0.0065495677 0 3625900 -0.0065495721 -0.0065495721 6.785929e-07 1.0571534e-06 4.7655915e-06 -3.7869661e-06 -0.0065495721 0 3626000 -0.0065495764 -0.0065495764 6.6496088e-07 1.033793e-06 4.658175e-06 -3.6970853e-06 -0.0065495764 0 3626100 -0.0065495806 -0.0065495806 6.5159024e-07 1.0111167e-06 4.5540931e-06 -3.6104391e-06 -0.0065495806 0 3626200 -0.0065495847 -0.0065495847 6.3848277e-07 9.8910278e-07 4.4532257e-06 -3.5268802e-06 -0.0065495847 0 3626300 -0.0065495887 -0.0065495887 6.2563949e-07 9.6773016e-07 4.3554576e-06 -3.4462693e-06 -0.0065495887 0 3626400 -0.0065495926 -0.0065495926 6.1306066e-07 9.469784e-07 4.260678e-06 -3.3684744e-06 -0.0065495926 0 3626500 -0.0065495964 -0.0065495964 6.0074587e-07 9.2682768e-07 4.1687805e-06 -3.2933706e-06 -0.0065495964 0 3626600 -0.0065496002 -0.0065496002 5.8869412e-07 9.0725883e-07 4.0796631e-06 -3.2208395e-06 -0.0065496002 0 3626700 -0.0065496038 -0.0065496038 5.769039e-07 8.8825325e-07 3.9932273e-06 -3.1507689e-06 -0.0065496038 0 3626800 -0.0065496074 -0.0065496074 5.6537322e-07 8.6979297e-07 3.909379e-06 -3.0830523e-06 -0.0065496074 0 3626900 -0.0065496109 -0.0065496109 5.540997e-07 8.5186057e-07 3.8280273e-06 -3.0175888e-06 -0.0065496109 0 3627000 -0.0065496144 -0.0065496144 5.4308058e-07 8.3443917e-07 3.7490851e-06 -2.9542825e-06 -0.0065496144 0 3627100 -0.0065496178 -0.0065496178 5.323128e-07 8.1751245e-07 3.6724684e-06 -2.8930425e-06 -0.0065496178 0 3627200 -0.0065496211 -0.0065496211 5.2179303e-07 8.0106463e-07 3.5980968e-06 -2.8337823e-06 -0.0065496211 0 3627300 -0.0065496243 -0.0065496243 5.1151771e-07 7.8508042e-07 3.5258925e-06 -2.7764198e-06 -0.0065496243 0 3627400 -0.0065496275 -0.0065496275 5.0148308e-07 7.6954503e-07 3.4557812e-06 -2.720877e-06 -0.0065496275 0 3627500 -0.0065496307 -0.0065496307 4.9168518e-07 7.5444417e-07 3.3876909e-06 -2.6670795e-06 -0.0065496307 0 3627600 -0.0065496338 -0.0065496338 4.8211995e-07 7.39764e-07 3.3215527e-06 -2.6149569e-06 -0.0065496338 0 3627700 -0.0065496368 -0.0065496368 4.727832e-07 7.2549113e-07 3.2573002e-06 -2.5644417e-06 -0.0065496368 0 3627800 -0.0065496398 -0.0065496398 4.6367065e-07 7.1161263e-07 3.1948695e-06 -2.5154701e-06 -0.0065496398 0 3627900 -0.0065496427 -0.0065496427 4.5477794e-07 6.9811598e-07 3.134199e-06 -2.4679811e-06 -0.0065496427 0 3628000 -0.0065496456 -0.0065496456 4.4610066e-07 6.8498909e-07 3.0752296e-06 -2.4219166e-06 -0.0065496456 0 3628100 -0.0065496484 -0.0065496484 4.3763437e-07 6.7222025e-07 3.0179042e-06 -2.3772213e-06 -0.0065496484 0 3628200 -0.0065496512 -0.0065496512 4.293746e-07 6.5979815e-07 2.962168e-06 -2.3338423e-06 -0.0065496512 0 3628300 -0.006549654 -0.006549654 4.2131689e-07 6.4771186e-07 2.9079681e-06 -2.2917293e-06 -0.006549654 0 3628400 -0.0065496567 -0.0065496567 4.1345675e-07 6.3595081e-07 2.8552537e-06 -2.2508343e-06 -0.0065496567 0 3628500 -0.0065496593 -0.0065496593 4.0578972e-07 6.2450476e-07 2.8039758e-06 -2.2111114e-06 -0.0065496593 0 3628600 -0.0065496619 -0.0065496619 3.9831138e-07 6.1336385e-07 2.7540871e-06 -2.1725168e-06 -0.0065496619 0 3628700 -0.0065496645 -0.0065496645 3.9101732e-07 6.0251853e-07 2.7055421e-06 -2.1350086e-06 -0.0065496645 0 3628800 -0.0065496671 -0.0065496671 3.8390319e-07 5.9195956e-07 2.658297e-06 -2.098547e-06 -0.0065496671 0 3628900 -0.0065496696 -0.0065496696 3.7696467e-07 5.8167801e-07 2.6123097e-06 -2.0630937e-06 -0.0065496696 0 3629000 -0.006549672 -0.006549672 3.7019749e-07 5.7166525e-07 2.5675394e-06 -2.0286121e-06 -0.006549672 0 3629100 -0.0065496745 -0.0065496745 3.6359745e-07 5.6191296e-07 2.5239468e-06 -1.9950674e-06 -0.0065496745 0 3629200 -0.0065496768 -0.0065496768 3.5716041e-07 5.5241306e-07 2.4814943e-06 -1.9624261e-06 -0.0065496768 0 3629300 -0.0065496792 -0.0065496792 3.5088227e-07 5.4315777e-07 2.4401452e-06 -1.9306562e-06 -0.0065496792 0 3629400 -0.0065496815 -0.0065496815 3.4475904e-07 5.3413954e-07 2.3998646e-06 -1.899727e-06 -0.0065496815 0 3629500 -0.0065496838 -0.0065496838 3.3878676e-07 5.253511e-07 2.3606185e-06 -1.8696093e-06 -0.0065496838 0 3629600 -0.0065496861 -0.0065496861 3.3296156e-07 5.1678542e-07 2.3223742e-06 -1.8402749e-06 -0.0065496861 0 3629700 -0.0065496883 -0.0065496883 3.2727965e-07 5.0843568e-07 2.2851001e-06 -1.8116969e-06 -0.0065496883 0 3629800 -0.0065496906 -0.0065496906 3.2173732e-07 5.0029532e-07 2.248766e-06 -1.7838494e-06 -0.0065496906 0 3629900 -0.0065496927 -0.0065496927 3.163309e-07 4.9235795e-07 2.2133425e-06 -1.7567077e-06 -0.0065496927 0 3630000 -0.0065496949 -0.0065496949 3.1105684e-07 4.8461744e-07 2.1788012e-06 -1.7302482e-06 -0.0065496949 0 3630100 -0.006549697 -0.006549697 3.0591164e-07 4.7706785e-07 2.1451149e-06 -1.7044478e-06 -0.006549697 0 3630200 -0.0065496991 -0.0065496991 3.008919e-07 4.6970342e-07 2.1122572e-06 -1.6792849e-06 -0.0065496991 0 3630300 -0.0065497012 -0.0065497012 2.9599428e-07 4.6251861e-07 2.0802027e-06 -1.6547385e-06 -0.0065497012 0 3630400 -0.0065497032 -0.0065497032 2.9121551e-07 4.5550801e-07 2.0489268e-06 -1.6307883e-06 -0.0065497032 0 3630500 -0.0065497052 -0.0065497052 2.8655243e-07 4.4866647e-07 2.0184058e-06 -1.607415e-06 -0.0065497052 0 3630600 -0.0065497072 -0.0065497072 2.8200193e-07 4.4198892e-07 1.9886168e-06 -1.5846e-06 -0.0065497072 0 3630700 -0.0065497092 -0.0065497092 2.7756097e-07 4.3547054e-07 1.9595378e-06 -1.5623254e-06 -0.0065497092 0 3630800 -0.0065497112 -0.0065497112 2.7322662e-07 4.2910661e-07 1.9311474e-06 -1.5405741e-06 -0.0065497112 0 3630900 -0.0065497131 -0.0065497131 2.6899599e-07 4.2289257e-07 1.903425e-06 -1.5193296e-06 -0.0065497131 0 3631000 -0.006549715 -0.006549715 2.6486627e-07 4.1682406e-07 1.8763506e-06 -1.4985759e-06 -0.006549715 0 3631100 -0.0065497169 -0.0065497169 2.6083474e-07 4.1089679e-07 1.8499052e-06 -1.4782977e-06 -0.0065497169 0 3631200 -0.0065497187 -0.0065497187 2.5689873e-07 4.0510667e-07 1.82407e-06 -1.4584805e-06 -0.0065497187 0 3631300 -0.0065497206 -0.0065497206 2.5305565e-07 3.9944971e-07 1.7988271e-06 -1.4391099e-06 -0.0065497206 0 3631400 -0.0065497224 -0.0065497224 2.4930298e-07 3.9392206e-07 1.7741592e-06 -1.4201723e-06 -0.0065497224 0 3631485 -0.0065497239 -0.0065497239 2.4618245e-07 3.8932244e-07 1.7536311e-06 -1.4044061e-06 -0.0065497239 0 Loop time of 44.1609 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654909841664 -0.00654972389962 -0.00654972391753 Force two-norm initial, final = 6.48605e-05 4.23189e-06 Force max component initial, final = 6.27444e-05 1.05529e-06 Final line search alpha, max atom move = 1 1.05529e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.732 | 39.732 | 39.732 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2572 | 1.2572 | 1.2572 | 0.0 | 2.85 Output | 0.043995 | 0.043995 | 0.043995 | 0.0 | 0.10 Modify | 0.067931 | 0.067931 | 0.067931 | 0.0 | 0.15 Other | | 3.06 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3631485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3631485 -0.0065448108 -0.0065448108 0.0067155937 -0.0028818878 -0.00010084421 0.023129513 -0.0065448108 0 3631500 -0.006544835 -0.006544835 0.00077973838 -0.0023758031 -0.0011559621 0.0058709804 -0.006544835 0 3631600 -0.0065448594 -0.0065448594 1.5246594e-06 3.1670458e-06 1.5696265e-05 -1.4289333e-05 -0.0065448594 0 3631700 -0.0065448807 -0.0065448807 1.5240628e-06 5.9055729e-06 1.4440072e-05 -1.5773456e-05 -0.0065448807 0 3631800 -0.0065449009 -0.0065449009 1.5295676e-06 5.7365938e-06 1.3983887e-05 -1.5131778e-05 -0.0065449009 0 3631900 -0.0065449201 -0.0065449201 1.5311943e-06 5.5680466e-06 1.3549631e-05 -1.4524095e-05 -0.0065449201 0 3632000 -0.0065449384 -0.0065449384 1.5293595e-06 5.4052593e-06 1.3131997e-05 -1.3949178e-05 -0.0065449384 0 3632100 -0.0065449558 -0.0065449558 1.5244485e-06 5.2480433e-06 1.2730251e-05 -1.3404949e-05 -0.0065449558 0 3632200 -0.0065449723 -0.0065449723 1.5168115e-06 5.0962026e-06 1.2343711e-05 -1.2889479e-05 -0.0065449723 0 3632300 -0.0065449881 -0.0065449881 1.5067669e-06 4.9495479e-06 1.1971723e-05 -1.2400971e-05 -0.0065449881 0 3632400 -0.0065450032 -0.0065450032 1.4946036e-06 4.8078956e-06 1.161367e-05 -1.1937755e-05 -0.0065450032 0 3632500 -0.0065450176 -0.0065450176 1.4805838e-06 4.6710684e-06 1.1268959e-05 -1.1498276e-05 -0.0065450176 0 3632600 -0.0065450313 -0.0065450313 1.4649455e-06 4.5388951e-06 1.093703e-05 -1.1081088e-05 -0.0065450313 0 3632700 -0.0065450445 -0.0065450445 1.4479041e-06 4.41121e-06 1.0617345e-05 -1.0684843e-05 -0.0065450445 0 3632800 -0.0065450571 -0.0065450571 1.429655e-06 4.2878532e-06 1.0309395e-05 -1.0308283e-05 -0.0065450571 0 3632869 -0.0065450653 -0.0065450653 1.4166466e-06 4.2063639e-06 1.0106441e-05 -1.0062866e-05 -0.0065450653 0 Loop time of 6.10115 on 1 procs for 1384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654481075003 -0.00654506531742 -0.00654506531742 Force two-norm initial, final = 6.35366e-05 1.09455e-05 Force max component initial, final = 6.11533e-05 3.49887e-06 Final line search alpha, max atom move = 0.5 1.74944e-06 Iterations, force evaluations = 1384 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6582 | 5.6582 | 5.6582 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 2.01 Output | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.27 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.02 Other | | 0.3018 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3632869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3632869 -0.0065399276 -0.0065399276 0.0070481303 -0.0027757435 0.00035765796 0.023562476 -0.0065399276 0 3632900 -0.0065399676 -0.0065399676 8.6867786e-05 -0.0008980261 -0.00035289638 0.0015115258 -0.0065399676 0 3633000 -0.00654002 -0.00654002 1.1551844e-06 1.2849419e-05 2.403804e-05 -3.3421906e-05 -0.00654002 0 3633100 -0.0065400693 -0.0065400693 1.2581397e-06 1.3444241e-05 2.2750277e-05 -3.2420099e-05 -0.0065400693 0 3633200 -0.0065401158 -0.0065401158 1.3494421e-06 1.3003317e-05 2.1968004e-05 -3.0922994e-05 -0.0065401158 0 3633300 -0.0065401598 -0.0065401598 1.4273948e-06 1.2577705e-05 2.1220816e-05 -2.9516337e-05 -0.0065401598 0 3633400 -0.0065402013 -0.0065402013 1.4933304e-06 1.2168831e-05 2.0505154e-05 -2.8193994e-05 -0.0065402013 0 3633500 -0.0065402405 -0.0065402405 1.5484597e-06 1.1775972e-05 1.9819473e-05 -2.6950066e-05 -0.0065402405 0 3633600 -0.0065402777 -0.0065402777 1.5938808e-06 1.1398434e-05 1.9162321e-05 -2.5779113e-05 -0.0065402777 0 3633700 -0.006540313 -0.006540313 1.6305901e-06 1.1035556e-05 1.8532328e-05 -2.4676113e-05 -0.006540313 0 3633800 -0.0065403465 -0.0065403465 1.659491e-06 1.0686709e-05 1.7928197e-05 -2.3636433e-05 -0.0065403465 0 3633900 -0.0065403783 -0.0065403783 1.6814027e-06 1.0351292e-05 1.7348706e-05 -2.265579e-05 -0.0065403783 0 3634000 -0.0065404085 -0.0065404085 1.6970683e-06 1.0028734e-05 1.6792697e-05 -2.1730226e-05 -0.0065404085 0 3634100 -0.0065404373 -0.0065404373 1.707161e-06 9.7184868e-06 1.6259074e-05 -2.0856078e-05 -0.0065404373 0 3634200 -0.0065404647 -0.0065404647 1.7122912e-06 9.4200313e-06 1.5746801e-05 -2.0029959e-05 -0.0065404647 0 3634300 -0.0065404908 -0.0065404908 1.7130118e-06 9.1328701e-06 1.5254895e-05 -1.924873e-05 -0.0065404908 0 3634400 -0.0065405158 -0.0065405158 1.7098236e-06 8.8565291e-06 1.4782426e-05 -1.8509484e-05 -0.0065405158 0 3634500 -0.0065405396 -0.0065405396 1.70318e-06 8.5905554e-06 1.4328511e-05 -1.7809526e-05 -0.0065405396 0 3634600 -0.0065405624 -0.0065405624 1.6934915e-06 8.3345169e-06 1.3892312e-05 -1.7146355e-05 -0.0065405624 0 3634700 -0.0065405843 -0.0065405843 1.681129e-06 8.0880008e-06 1.3473037e-05 -1.6517651e-05 -0.0065405843 0 3634800 -0.0065406052 -0.0065406052 1.6664283e-06 7.8506127e-06 1.306993e-05 -1.5921258e-05 -0.0065406052 0 3634900 -0.0065406252 -0.0065406252 1.6496926e-06 7.621976e-06 1.2682276e-05 -1.5355174e-05 -0.0065406252 0 3635000 -0.0065406445 -0.0065406445 1.6311955e-06 7.4017308e-06 1.2309393e-05 -1.4817537e-05 -0.0065406445 0 3635100 -0.006540663 -0.006540663 1.6111842e-06 7.1895332e-06 1.1950636e-05 -1.4306617e-05 -0.006540663 0 3635200 -0.0065406808 -0.0065406808 1.5898814e-06 6.9850544e-06 1.1605389e-05 -1.38208e-05 -0.0065406808 0 3635300 -0.0065406979 -0.0065406979 1.5674876e-06 6.7879802e-06 1.1273068e-05 -1.3358586e-05 -0.0065406979 0 3635400 -0.0065407144 -0.0065407144 1.5441834e-06 6.5980102e-06 1.0953116e-05 -1.2918576e-05 -0.0065407144 0 3635500 -0.0065407303 -0.0065407303 1.5201311e-06 6.414857e-06 1.0645004e-05 -1.2499468e-05 -0.0065407303 0 3635600 -0.0065407457 -0.0065407457 1.4954762e-06 6.2382458e-06 1.0348227e-05 -1.2100044e-05 -0.0065407457 0 3635700 -0.0065407605 -0.0065407605 1.4703494e-06 6.0679138e-06 1.0062306e-05 -1.1719171e-05 -0.0065407605 0 3635800 -0.0065407748 -0.0065407748 1.4448676e-06 5.9036097e-06 9.7867819e-06 -1.1355789e-05 -0.0065407748 0 3635900 -0.0065407887 -0.0065407887 1.4191353e-06 5.7450928e-06 9.52122e-06 -1.1008907e-05 -0.0065407887 0 3636000 -0.0065408021 -0.0065408021 1.3932457e-06 5.5921329e-06 9.2652046e-06 -1.0677601e-05 -0.0065408021 0 3636100 -0.0065408151 -0.0065408151 1.3672817e-06 5.4445098e-06 9.0183394e-06 -1.0361004e-05 -0.0065408151 0 3636200 -0.0065408277 -0.0065408277 1.3413172e-06 5.3020126e-06 8.7802466e-06 -1.0058308e-05 -0.0065408277 0 3636300 -0.0065408399 -0.0065408399 1.3154173e-06 5.1644394e-06 8.5505657e-06 -9.7687533e-06 -0.0065408399 0 3636400 -0.0065408518 -0.0065408518 1.2896397e-06 5.031597e-06 8.3289529e-06 -9.4916308e-06 -0.0065408518 0 3636500 -0.0065408633 -0.0065408633 1.2640352e-06 4.9033003e-06 8.1150798e-06 -9.2262745e-06 -0.0065408633 0 3636600 -0.0065408745 -0.0065408745 1.2386483e-06 4.7793722e-06 7.9086331e-06 -8.9720603e-06 -0.0065408745 0 3636700 -0.0065408854 -0.0065408854 1.2135179e-06 4.6596429e-06 7.7093134e-06 -8.7284027e-06 -0.0065408854 0 3636800 -0.006540896 -0.006540896 1.1886776e-06 4.5439498e-06 7.516835e-06 -8.494752e-06 -0.006540896 0 3636900 -0.0065409063 -0.0065409063 1.1641566e-06 4.4321372e-06 7.3309247e-06 -8.2705921e-06 -0.0065409063 0 3637000 -0.0065409163 -0.0065409163 1.1399799e-06 4.324056e-06 7.1513215e-06 -8.0554379e-06 -0.0065409163 0 3637100 -0.0065409261 -0.0065409261 1.1161686e-06 4.2195631e-06 6.977776e-06 -7.8488333e-06 -0.0065409261 0 3637200 -0.0065409357 -0.0065409357 1.0927406e-06 4.1185215e-06 6.8100498e-06 -7.6503495e-06 -0.0065409357 0 3637300 -0.006540945 -0.006540945 1.0697106e-06 4.0207999e-06 6.6479149e-06 -7.4595829e-06 -0.006540945 0 3637400 -0.0065409541 -0.0065409541 1.0470907e-06 3.9262724e-06 6.4911532e-06 -7.2761534e-06 -0.0065409541 0 3637500 -0.0065409631 -0.0065409631 1.0248905e-06 3.8348183e-06 6.339556e-06 -7.099703e-06 -0.0065409631 0 3637600 -0.0065409718 -0.0065409718 1.0031172e-06 3.7463219e-06 6.1929239e-06 -6.9298943e-06 -0.0065409718 0 3637700 -0.0065409803 -0.0065409803 9.8177627e-07 3.6606723e-06 6.0510657e-06 -6.7664092e-06 -0.0065409803 0 3637800 -0.0065409886 -0.0065409886 9.6087142e-07 3.577763e-06 5.9137987e-06 -6.6089474e-06 -0.0065409886 0 3637900 -0.0065409967 -0.0065409967 9.4040466e-07 3.497492e-06 5.7809478e-06 -6.4572258e-06 -0.0065409967 0 3638000 -0.0065410047 -0.0065410047 9.2037668e-07 3.4197614e-06 5.6523455e-06 -6.3109768e-06 -0.0065410047 0 3638100 -0.0065410125 -0.0065410125 9.0078691e-07 3.3444772e-06 5.5278312e-06 -6.1699476e-06 -0.0065410125 0 3638200 -0.0065410202 -0.0065410202 8.8163369e-07 3.2715494e-06 5.4072511e-06 -6.0338994e-06 -0.0065410202 0 3638300 -0.0065410277 -0.0065410277 8.629144e-07 3.2008915e-06 5.290458e-06 -5.9026063e-06 -0.0065410277 0 3638400 -0.0065410351 -0.0065410351 8.4462558e-07 3.1324204e-06 5.1773108e-06 -5.7758544e-06 -0.0065410351 0 3638500 -0.0065410423 -0.0065410423 8.26763e-07 3.0660566e-06 5.067674e-06 -5.6534416e-06 -0.0065410423 0 3638600 -0.0065410494 -0.0065410494 8.0932181e-07 3.0017236e-06 4.9614181e-06 -5.5351763e-06 -0.0065410494 0 3638700 -0.0065410563 -0.0065410563 7.9229659e-07 2.9393479e-06 4.8584188e-06 -5.4208769e-06 -0.0065410563 0 3638800 -0.0065410632 -0.0065410632 7.7568145e-07 2.8788591e-06 4.7585567e-06 -5.3103714e-06 -0.0065410632 0 3638900 -0.0065410699 -0.0065410699 7.5947009e-07 2.8201894e-06 4.6617176e-06 -5.2034968e-06 -0.0065410699 0 3639000 -0.0065410765 -0.0065410765 7.4365585e-07 2.763274e-06 4.5677918e-06 -5.1000982e-06 -0.0065410765 0 3639100 -0.0065410829 -0.0065410829 7.282318e-07 2.7080503e-06 4.476674e-06 -5.0000289e-06 -0.0065410829 0 3639200 -0.0065410893 -0.0065410893 7.1319077e-07 2.6544584e-06 4.3882632e-06 -4.9031493e-06 -0.0065410893 0 3639300 -0.0065410956 -0.0065410956 6.985254e-07 2.6024406e-06 4.3024627e-06 -4.8093271e-06 -0.0065410956 0 3639400 -0.0065411018 -0.0065411018 6.8422817e-07 2.5519416e-06 4.2191793e-06 -4.7184364e-06 -0.0065411018 0 3639500 -0.0065411078 -0.0065411078 6.7029148e-07 2.5029082e-06 4.1383238e-06 -4.6303575e-06 -0.0065411078 0 3639600 -0.0065411138 -0.0065411138 6.5670763e-07 2.4552892e-06 4.0598104e-06 -4.5449766e-06 -0.0065411138 0 3639700 -0.0065411197 -0.0065411197 6.4346886e-07 2.4090354e-06 3.9835567e-06 -4.4621856e-06 -0.0065411197 0 3639800 -0.0065411255 -0.0065411255 6.3056742e-07 2.3640997e-06 3.9094838e-06 -4.3818812e-06 -0.0065411255 0 3639900 -0.0065411312 -0.0065411312 6.1799555e-07 2.3204366e-06 3.8375155e-06 -4.3039655e-06 -0.0065411312 0 3640000 -0.0065411368 -0.0065411368 6.0574553e-07 2.2780024e-06 3.7675791e-06 -4.2283449e-06 -0.0065411368 0 3640100 -0.0065411423 -0.0065411423 5.9380962e-07 2.2367551e-06 3.6996042e-06 -4.1549304e-06 -0.0065411423 0 3640200 -0.0065411478 -0.0065411478 5.8218024e-07 2.1966543e-06 3.6335234e-06 -4.083637e-06 -0.0065411478 0 3640300 -0.0065411532 -0.0065411532 5.7084979e-07 2.1576611e-06 3.5692721e-06 -4.0143838e-06 -0.0065411532 0 3640400 -0.0065411585 -0.0065411585 5.598108e-07 2.1197381e-06 3.5067879e-06 -3.9470936e-06 -0.0065411585 0 3640500 -0.0065411637 -0.0065411637 5.4905589e-07 2.0828494e-06 3.4460108e-06 -3.8816926e-06 -0.0065411637 0 3640600 -0.0065411688 -0.0065411688 5.3857778e-07 2.0469604e-06 3.3868834e-06 -3.8181104e-06 -0.0065411688 0 3640659 -0.0065411718 -0.0065411718 5.3262449e-07 2.0265895e-06 3.3533234e-06 -3.7820395e-06 -0.0065411718 0 Loop time of 34.4675 on 1 procs for 7790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653992760562 -0.00654117179833 -0.00654117179833 Force two-norm initial, final = 6.70916e-05 7.12858e-06 Force max component initial, final = 6.23238e-05 1.78148e-06 Final line search alpha, max atom move = 0.5 8.90742e-07 Iterations, force evaluations = 7790 7791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.196 | 31.196 | 31.196 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60126 | 0.60126 | 0.60126 | 0.0 | 1.74 Output | 0.022919 | 0.022919 | 0.022919 | 0.0 | 0.07 Modify | 0.028805 | 0.028805 | 0.028805 | 0.0 | 0.08 Other | | 2.618 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3640659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3640659 -0.0065369705 -0.0065369705 0.0059047157 -0.0026301568 0.00047276308 0.019871541 -0.0065369705 0 3640700 -0.0065369972 -0.0065369972 2.0427346e-05 -0.00039570133 -0.00010558196 0.00056256532 -0.0065369972 0 3640800 -0.006537021 -0.006537021 2.070846e-06 1.0302607e-05 1.4225214e-05 -1.8315283e-05 -0.006537021 0 3640900 -0.0065370436 -0.0065370436 2.048857e-06 1.0480657e-05 1.3507875e-05 -1.7841961e-05 -0.0065370436 0 3641000 -0.0065370653 -0.0065370653 2.0255608e-06 1.016331e-05 1.3092411e-05 -1.7179039e-05 -0.0065370653 0 3641100 -0.0065370861 -0.0065370861 2.0001207e-06 9.8570008e-06 1.2694105e-05 -1.6550744e-05 -0.0065370861 0 3641200 -0.006537106 -0.006537106 1.9728512e-06 9.5623284e-06 1.2311219e-05 -1.5954993e-05 -0.006537106 0 3641300 -0.0065371251 -0.0065371251 1.9440359e-06 9.2787984e-06 1.1943069e-05 -1.5389759e-05 -0.0065371251 0 3641400 -0.0065371435 -0.0065371435 1.9139299e-06 9.0059369e-06 1.1589009e-05 -1.4853156e-05 -0.0065371435 0 3641500 -0.0065371611 -0.0065371611 1.882762e-06 8.7432919e-06 1.1248425e-05 -1.4343431e-05 -0.0065371611 0 3641600 -0.0065371781 -0.0065371781 1.8507376e-06 8.4904326e-06 1.0920732e-05 -1.3858951e-05 -0.0065371781 0 3641700 -0.0065371945 -0.0065371945 1.8180406e-06 8.246948e-06 1.0605373e-05 -1.3398199e-05 -0.0065371945 0 3641800 -0.0065372102 -0.0065372102 1.7848354e-06 8.0124461e-06 1.030182e-05 -1.295976e-05 -0.0065372102 0 3641900 -0.0065372254 -0.0065372254 1.7512686e-06 7.7865529e-06 1.0009568e-05 -1.2542315e-05 -0.0065372254 0 3642000 -0.0065372401 -0.0065372401 1.7174711e-06 7.5689113e-06 9.7281372e-06 -1.2144635e-05 -0.0065372401 0 3642100 -0.0065372543 -0.0065372543 1.6835591e-06 7.3591806e-06 9.4570691e-06 -1.1765572e-05 -0.0065372543 0 3642200 -0.0065372681 -0.0065372681 1.6496357e-06 7.1570354e-06 9.195928e-06 -1.1404056e-05 -0.0065372681 0 3642300 -0.0065372814 -0.0065372814 1.615792e-06 6.962165e-06 8.9442982e-06 -1.1059087e-05 -0.0065372814 0 3642400 -0.0065372943 -0.0065372943 1.5821085e-06 6.7742724e-06 8.7017831e-06 -1.072973e-05 -0.0065372943 0 3642500 -0.0065373068 -0.0065373068 1.5486557e-06 6.5930742e-06 8.4680048e-06 -1.0415112e-05 -0.0065373068 0 3642600 -0.006537319 -0.006537319 1.5154957e-06 6.4182993e-06 8.2426023e-06 -1.0114415e-05 -0.006537319 0 3642700 -0.0065373308 -0.0065373308 1.4826821e-06 6.2496887e-06 8.0252314e-06 -9.8268737e-06 -0.0065373308 0 3642800 -0.0065373422 -0.0065373422 1.4502618e-06 6.0869948e-06 7.8155635e-06 -9.5517728e-06 -0.0065373422 0 3642900 -0.0065373534 -0.0065373534 1.4182749e-06 5.9299808e-06 7.6132848e-06 -9.288441e-06 -0.0065373534 0 3643000 -0.0065373642 -0.0065373642 1.3867557e-06 5.7784205e-06 7.4180958e-06 -9.0362491e-06 -0.0065373642 0 3643100 -0.0065373748 -0.0065373748 1.3557334e-06 5.6320972e-06 7.2297102e-06 -8.7946072e-06 -0.0065373748 0 3643200 -0.0065373851 -0.0065373851 1.3252322e-06 5.4908038e-06 7.0478546e-06 -8.5629617e-06 -0.0065373851 0 3643300 -0.0065373952 -0.0065373952 1.2952724e-06 5.3543422e-06 6.8722678e-06 -8.3407929e-06 -0.0065373952 0 3643400 -0.006537405 -0.006537405 1.26587e-06 5.2225227e-06 6.7027e-06 -8.1276127e-06 -0.006537405 0 3643500 -0.0065374146 -0.0065374146 1.237038e-06 5.0951637e-06 6.5389124e-06 -7.9229623e-06 -0.0065374146 0 3643600 -0.006537424 -0.006537424 1.2087861e-06 4.9720917e-06 6.3806769e-06 -7.7264104e-06 -0.006537424 0 3643700 -0.0065374331 -0.0065374331 1.1811213e-06 4.8531402e-06 6.227775e-06 -7.5375512e-06 -0.0065374331 0 3643800 -0.0065374421 -0.0065374421 1.1540484e-06 4.7381499e-06 6.079998e-06 -7.3560028e-06 -0.0065374421 0 3643900 -0.0065374509 -0.0065374509 1.1275696e-06 4.6269683e-06 5.9371461e-06 -7.1814056e-06 -0.0065374509 0 3644000 -0.0065374594 -0.0065374594 1.1016855e-06 4.5194494e-06 5.7990279e-06 -7.0134208e-06 -0.0065374594 0 3644100 -0.0065374678 -0.0065374678 1.0763949e-06 4.4154531e-06 5.6654607e-06 -6.8517291e-06 -0.0065374678 0 3644200 -0.0065374761 -0.0065374761 1.0516951e-06 4.3148453e-06 5.5362692e-06 -6.6960292e-06 -0.0065374761 0 3644300 -0.0065374842 -0.0065374842 1.027582e-06 4.2174976e-06 5.4112856e-06 -6.5460371e-06 -0.0065374842 0 3644400 -0.0065374921 -0.0065374921 1.0040506e-06 4.1232868e-06 5.2903495e-06 -6.4014846e-06 -0.0065374921 0 3644500 -0.0065374999 -0.0065374999 9.810945e-07 4.0320949e-06 5.1733068e-06 -6.2621182e-06 -0.0065374999 0 3644600 -0.0065375075 -0.0065375075 9.5870674e-07 3.9438087e-06 5.0600104e-06 -6.1276989e-06 -0.0065375075 0 3644700 -0.006537515 -0.006537515 9.3687949e-07 3.8583196e-06 4.9503191e-06 -5.9980002e-06 -0.006537515 0 3644800 -0.0065375224 -0.0065375224 9.1560429e-07 3.7755237e-06 4.8440974e-06 -5.8728083e-06 -0.0065375224 0 3644900 -0.0065375296 -0.0065375296 8.9487213e-07 3.6953212e-06 4.7412158e-06 -5.7519207e-06 -0.0065375296 0 3645000 -0.0065375367 -0.0065375367 8.7467353e-07 3.6176163e-06 4.6415501e-06 -5.6351458e-06 -0.0065375367 0 3645100 -0.0065375437 -0.0065375437 8.5499868e-07 3.5423173e-06 4.5449809e-06 -5.5223021e-06 -0.0065375437 0 3645200 -0.0065375506 -0.0065375506 8.3583743e-07 3.4693359e-06 4.4513941e-06 -5.4132177e-06 -0.0065375506 0 3645300 -0.0065375574 -0.0065375574 8.1717936e-07 3.3985878e-06 4.36068e-06 -5.3077297e-06 -0.0065375574 0 3645400 -0.0065375641 -0.0065375641 7.9901395e-07 3.3299917e-06 4.2727337e-06 -5.2056835e-06 -0.0065375641 0 3645500 -0.0065375706 -0.0065375706 7.8133047e-07 3.2634698e-06 4.1874541e-06 -5.1069325e-06 -0.0065375706 0 3645600 -0.0065375771 -0.0065375771 7.6411814e-07 3.1989473e-06 4.1047446e-06 -5.0113375e-06 -0.0065375771 0 3645700 -0.0065375835 -0.0065375835 7.4736613e-07 3.1363524e-06 4.0245124e-06 -4.9187664e-06 -0.0065375835 0 3645800 -0.0065375898 -0.0065375898 7.310636e-07 3.0756163e-06 3.9466682e-06 -4.8290937e-06 -0.0065375898 0 3645900 -0.0065375959 -0.0065375959 7.151997e-07 3.0166726e-06 3.8711266e-06 -4.7422001e-06 -0.0065375959 0 3646000 -0.006537602 -0.006537602 6.997637e-07 2.9594579e-06 3.7978055e-06 -4.6579723e-06 -0.006537602 0 3646100 -0.0065376081 -0.0065376081 6.8474488e-07 2.9039111e-06 3.726626e-06 -4.5763025e-06 -0.0065376081 0 3646200 -0.006537614 -0.006537614 6.7013265e-07 2.8499735e-06 3.6575123e-06 -4.4970879e-06 -0.006537614 0 3646300 -0.0065376199 -0.0065376199 6.5591653e-07 2.7975887e-06 3.5903918e-06 -4.4202309e-06 -0.0065376199 0 3646400 -0.0065376256 -0.0065376256 6.4208615e-07 2.7467025e-06 3.5251945e-06 -4.3456386e-06 -0.0065376256 0 3646500 -0.0065376313 -0.0065376313 6.2863133e-07 2.697263e-06 3.4618533e-06 -4.2732223e-06 -0.0065376313 0 3646600 -0.006537637 -0.006537637 6.1554201e-07 2.6492199e-06 3.4003038e-06 -4.2028977e-06 -0.006537637 0 3646700 -0.0065376425 -0.0065376425 6.0280832e-07 2.6025253e-06 3.3404838e-06 -4.1345842e-06 -0.0065376425 0 3646800 -0.006537648 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4.9299117e-07 2.2003862e-06 2.8253723e-06 -3.546785e-06 -0.0065376946 0 3647800 -0.0065376994 -0.0065376994 4.8357155e-07 2.1658271e-06 2.7811079e-06 -3.4962203e-06 -0.0065376994 0 3647900 -0.0065377043 -0.0065377043 4.7440404e-07 2.1321638e-06 2.7379908e-06 -3.4469425e-06 -0.0065377043 0 3648000 -0.006537709 -0.006537709 4.6548131e-07 2.099367e-06 2.6959836e-06 -3.3989068e-06 -0.006537709 0 3648100 -0.0065377138 -0.0065377138 4.567962e-07 2.0674087e-06 2.6550503e-06 -3.3520705e-06 -0.0065377138 0 3648200 -0.0065377184 -0.0065377184 4.483418e-07 2.0362618e-06 2.6151562e-06 -3.3063926e-06 -0.0065377184 0 3648300 -0.0065377231 -0.0065377231 4.4011135e-07 2.0059002e-06 2.5762678e-06 -3.2618339e-06 -0.0065377231 0 3648400 -0.0065377277 -0.0065377277 4.3209828e-07 1.9762989e-06 2.5383528e-06 -3.2183568e-06 -0.0065377277 0 3648500 -0.0065377322 -0.0065377322 4.2429622e-07 1.9474335e-06 2.5013802e-06 -3.175925e-06 -0.0065377322 0 3648600 -0.0065377367 -0.0065377367 4.1669897e-07 1.9192809e-06 2.4653201e-06 -3.1345041e-06 -0.0065377367 0 3648700 -0.0065377411 -0.0065377411 4.093005e-07 1.8918184e-06 2.4301437e-06 -3.0940606e-06 -0.0065377411 0 3648800 -0.0065377455 -0.0065377455 4.0209497e-07 1.8650246e-06 2.3958232e-06 -3.0545628e-06 -0.0065377455 0 3648900 -0.0065377499 -0.0065377499 3.950767e-07 1.8388784e-06 2.3623317e-06 -3.01598e-06 -0.0065377499 0 3649000 -0.0065377542 -0.0065377542 3.8824016e-07 1.8133597e-06 2.3296436e-06 -2.9782828e-06 -0.0065377542 0 3649100 -0.0065377585 -0.0065377585 3.8158002e-07 1.7884491e-06 2.2977338e-06 -2.9414428e-06 -0.0065377585 0 3649116 -0.0065377591 -0.0065377591 3.8059589e-07 1.7847638e-06 2.293013e-06 -2.9359891e-06 -0.0065377591 0 Loop time of 37.4085 on 1 procs for 8457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653697052754 -0.00653775909856 -0.00653775909856 Force two-norm initial, final = 5.53983e-05 6.51556e-06 Force max component initial, final = 5.25869e-05 1.54655e-06 Final line search alpha, max atom move = 0.5 7.73276e-07 Iterations, force evaluations = 8457 8458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34 | 34 | 34 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78819 | 0.78819 | 0.78819 | 0.0 | 2.11 Output | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.11 Modify | 0.029467 | 0.029467 | 0.029467 | 0.0 | 0.08 Other | | 2.552 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3649116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3649116 -0.0065343178 -0.0065343178 0.0049193513 -0.002260207 0.00038365731 0.016634604 -0.0065343178 0 3649200 -0.0065343436 -0.0065343436 2.2900374e-06 -7.4025166e-06 1.2450406e-05 1.822223e-06 -0.0065343436 0 3649300 -0.0065343597 -0.0065343597 2.1487909e-06 9.7785703e-06 1.0583838e-05 -1.3916035e-05 -0.0065343597 0 3649400 -0.0065343753 -0.0065343753 2.1087339e-06 9.5184368e-06 1.0248663e-05 -1.3440898e-05 -0.0065343753 0 3649500 -0.0065343902 -0.0065343902 2.068236e-06 9.2400565e-06 9.9479731e-06 -1.2983322e-05 -0.0065343902 0 3649600 -0.0065344046 -0.0065344046 2.0274248e-06 8.9719851e-06 9.6586108e-06 -1.2548322e-05 -0.0065344046 0 3649700 -0.0065344184 -0.0065344184 1.9864451e-06 8.7138589e-06 9.3800315e-06 -1.2134555e-05 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1.680662e-06 1.8067578e-06 -2.4929372e-06 -0.0065349476 0 3658100 -0.0065349513 -0.0065349513 3.2606745e-07 1.6601206e-06 1.7846827e-06 -2.4666009e-06 -0.0065349513 0 3658200 -0.0065349549 -0.0065349549 3.2077707e-07 1.6400373e-06 1.7631002e-06 -2.4408063e-06 -0.0065349549 0 3658300 -0.0065349585 -0.0065349585 3.1561906e-07 1.6203988e-06 1.7419958e-06 -2.4155375e-06 -0.0065349585 0 3658400 -0.0065349621 -0.0065349621 3.1058951e-07 1.6011919e-06 1.7213555e-06 -2.3907789e-06 -0.0065349621 0 3658500 -0.0065349657 -0.0065349657 3.0568465e-07 1.5824041e-06 1.7011656e-06 -2.3665157e-06 -0.0065349657 0 3658600 -0.0065349692 -0.0065349692 3.0090085e-07 1.5640231e-06 1.681413e-06 -2.3427335e-06 -0.0065349692 0 3658700 -0.0065349728 -0.0065349728 2.9623454e-07 1.5460371e-06 1.6620851e-06 -2.3194186e-06 -0.0065349728 0 3658800 -0.0065349762 -0.0065349762 2.9168234e-07 1.5284349e-06 1.6431696e-06 -2.2965575e-06 -0.0065349762 0 3658900 -0.0065349797 -0.0065349797 2.872409e-07 1.5112053e-06 1.6246547e-06 -2.2741374e-06 -0.0065349797 0 3659000 -0.0065349831 -0.0065349831 2.8290701e-07 1.4943379e-06 1.606529e-06 -2.2521459e-06 -0.0065349831 0 3659100 -0.0065349866 -0.0065349866 2.7867756e-07 1.4778222e-06 1.5887815e-06 -2.2305709e-06 -0.0065349866 0 3659116 -0.0065349871 -0.0065349871 2.7801033e-07 1.4752116e-06 1.5859762e-06 -2.2271568e-06 -0.0065349871 0 Loop time of 44.2725 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653431776145 -0.00653498707218 -0.00653498710615 Force two-norm initial, final = 4.63796e-05 5.8284e-06 Force max component initial, final = 4.40394e-05 1.26734e-06 Final line search alpha, max atom move = 1 1.26734e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.579 | 39.579 | 39.579 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0594 | 1.0594 | 1.0594 | 0.0 | 2.39 Output | 0.064792 | 0.064792 | 0.064792 | 0.0 | 0.15 Modify | 0.031154 | 0.031154 | 0.031154 | 0.0 | 0.07 Other | | 3.538 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3659116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3659116 -0.0065320723 -0.0065320723 0.0042403459 -0.001499297 0.00036677615 0.013853559 -0.0065320723 0 3659200 -0.0065320897 -0.0065320897 2.1386092e-06 -4.5995696e-06 8.2514114e-06 2.7639858e-06 -0.0065320897 0 3659300 -0.0065321006 -0.0065321006 2.0113909e-06 8.2846415e-06 7.929671e-06 -1.018014e-05 -0.0065321006 0 3659400 -0.0065321111 -0.0065321111 1.966663e-06 8.0706793e-06 7.6910055e-06 -9.8616959e-06 -0.0065321111 0 3659500 -0.0065321212 -0.0065321212 1.9224191e-06 7.8446512e-06 7.4758405e-06 -9.5532343e-06 -0.0065321212 0 3659600 -0.006532131 -0.006532131 1.8786983e-06 7.6267233e-06 7.2684595e-06 -9.259088e-06 -0.006532131 0 3659700 -0.0065321405 -0.0065321405 1.8355553e-06 7.4166158e-06 7.0685029e-06 -8.9784528e-06 -0.0065321405 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1.9485073e-06 1.8586331e-06 -2.5489108e-06 -0.006532486 0 3666300 -0.0065324895 -0.0065324895 4.1158839e-07 1.9211677e-06 1.8325585e-06 -2.5189611e-06 -0.0065324895 0 3666400 -0.006532493 -0.006532493 4.0397369e-07 1.8945075e-06 1.8071316e-06 -2.489718e-06 -0.006532493 0 3666500 -0.0065324965 -0.0065324965 3.9655964e-07 1.8685053e-06 1.7823321e-06 -2.4611585e-06 -0.0065324965 0 3666600 -0.0065325 -0.0065325 3.8934025e-07 1.8431405e-06 1.7581404e-06 -2.4332602e-06 -0.0065325 0 3666700 -0.0065325034 -0.0065325034 3.8230972e-07 1.8183933e-06 1.7345375e-06 -2.4060016e-06 -0.0065325034 0 3666800 -0.0065325068 -0.0065325068 3.7546247e-07 1.7942444e-06 1.7115052e-06 -2.3793622e-06 -0.0065325068 0 3666900 -0.0065325102 -0.0065325102 3.6879303e-07 1.7706754e-06 1.6890258e-06 -2.3533221e-06 -0.0065325102 0 3667000 -0.0065325136 -0.0065325136 3.6229612e-07 1.7476684e-06 1.6670824e-06 -2.3278625e-06 -0.0065325136 0 3667100 -0.0065325169 -0.0065325169 3.5596667e-07 1.7252063e-06 1.6456586e-06 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3668100 -0.0065325491 -0.0065325491 3.0086302e-07 1.527163e-06 1.4567658e-06 -2.0813398e-06 -0.0065325491 0 3668200 -0.0065325522 -0.0065325522 2.9607982e-07 1.5097139e-06 1.4401226e-06 -2.061597e-06 -0.0065325522 0 3668300 -0.0065325553 -0.0065325553 2.9141375e-07 1.4926438e-06 1.423841e-06 -2.0422435e-06 -0.0065325553 0 3668400 -0.0065325583 -0.0065325583 2.8686143e-07 1.4759418e-06 1.4079105e-06 -2.023268e-06 -0.0065325583 0 3668500 -0.0065325614 -0.0065325614 2.8241956e-07 1.4595974e-06 1.3923209e-06 -2.0046596e-06 -0.0065325614 0 3668600 -0.0065325644 -0.0065325644 2.7808497e-07 1.4436002e-06 1.3770626e-06 -1.9864079e-06 -0.0065325644 0 3668700 -0.0065325674 -0.0065325674 2.7385457e-07 1.4279405e-06 1.3621261e-06 -1.9685028e-06 -0.0065325674 0 3668800 -0.0065325704 -0.0065325704 2.6972536e-07 1.4126085e-06 1.3475022e-06 -1.9509347e-06 -0.0065325704 0 3668900 -0.0065325733 -0.0065325733 2.6569447e-07 1.3975952e-06 1.3331823e-06 -1.933694e-06 -0.0065325733 0 3669000 -0.0065325763 -0.0065325763 2.6175908e-07 1.3828915e-06 1.3191576e-06 -1.9167718e-06 -0.0065325763 0 3669100 -0.0065325792 -0.0065325792 2.5791646e-07 1.3684887e-06 1.30542e-06 -1.9001593e-06 -0.0065325792 0 3669116 -0.0065325797 -0.0065325797 2.5731007e-07 1.3662116e-06 1.3032481e-06 -1.8975294e-06 -0.0065325797 0 Loop time of 44.0958 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653207231804 -0.00653257966485 -0.00653257969406 Force two-norm initial, final = 3.84593e-05 5.40476e-06 Force max component initial, final = 3.669e-05 1.09722e-06 Final line search alpha, max atom move = 1 1.09722e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0722 | 1.0722 | 1.0722 | 0.0 | 2.43 Output | 0.0033402 | 0.0033402 | 0.0033402 | 0.0 | 0.01 Modify | 0.071809 | 0.071809 | 0.071809 | 0.0 | 0.16 Other | | 3.209 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3669116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3669116 -0.0065305059 -0.0065305059 0.0030546284 -0.0011437585 0.00040602255 0.0099016211 -0.0065305059 0 3669200 -0.0065305162 -0.0065305162 1.8208676e-06 -3.2811441e-06 6.7183408e-06 2.0254062e-06 -0.0065305162 0 3669300 -0.0065305233 -0.0065305233 1.7221643e-06 6.5878061e-06 5.7935689e-06 -7.2148823e-06 -0.0065305233 0 3669400 -0.0065305303 -0.0065305303 1.6808224e-06 6.4271293e-06 5.6257467e-06 -7.0104087e-06 -0.0065305303 0 3669500 -0.006530537 -0.006530537 1.6403116e-06 6.2560973e-06 5.4762248e-06 -6.8113872e-06 -0.006530537 0 3669600 -0.0065305436 -0.0065305436 1.6006285e-06 6.0909703e-06 5.3319132e-06 -6.6209979e-06 -0.0065305436 0 3669700 -0.00653055 -0.00653055 1.5617817e-06 5.9315582e-06 5.192573e-06 -6.438786e-06 -0.00653055 0 3669800 -0.0065305562 -0.0065305562 1.5237767e-06 5.7776396e-06 5.0580134e-06 -6.264323e-06 -0.0065305562 0 3669900 -0.0065305623 -0.0065305623 1.4866159e-06 5.6290025e-06 4.928051e-06 -6.0972058e-06 -0.0065305623 0 3670000 -0.0065305682 -0.0065305682 1.4502995e-06 5.4854437e-06 4.8025106e-06 -5.9370558e-06 -0.0065305682 0 3670100 -0.006530574 -0.006530574 1.4148252e-06 5.3467685e-06 4.6812238e-06 -5.7835166e-06 -0.006530574 0 3670200 -0.0065305797 -0.0065305797 1.3801888e-06 5.2127903e-06 4.5640292e-06 -5.6362531e-06 -0.0065305797 0 3670300 -0.0065305852 -0.0065305852 1.3463843e-06 5.0833302e-06 4.4507722e-06 -5.4949494e-06 -0.0065305852 0 3670400 -0.0065305907 -0.0065305907 1.3134042e-06 4.9582167e-06 4.3413043e-06 -5.3593084e-06 -0.0065305907 0 3670500 -0.006530596 -0.006530596 1.2812396e-06 4.8372855e-06 4.235483e-06 -5.2290497e-06 -0.006530596 0 3670600 -0.0065306012 -0.0065306012 1.2498804e-06 4.7203787e-06 4.1331719e-06 -5.1039094e-06 -0.0065306012 0 3670700 -0.0065306063 -0.0065306063 1.2193156e-06 4.6073453e-06 4.0342397e-06 -4.9836382e-06 -0.0065306063 0 3670800 -0.0065306113 -0.0065306113 1.1895332e-06 4.49804e-06 3.9385606e-06 -4.8680011e-06 -0.0065306113 0 3670900 -0.0065306163 -0.0065306163 1.1605205e-06 4.3923237e-06 3.846014e-06 -4.7567763e-06 -0.0065306163 0 3671000 -0.0065306211 -0.0065306211 1.1322642e-06 4.290063e-06 3.7564838e-06 -4.6497542e-06 -0.0065306211 0 3671100 -0.0065306258 -0.0065306258 1.1047505e-06 4.1911295e-06 3.6698588e-06 -4.5467368e-06 -0.0065306258 0 3671200 -0.0065306305 -0.0065306305 1.0779651e-06 4.0954002e-06 3.5860322e-06 -4.4475371e-06 -0.0065306305 0 3671300 -0.0065306351 -0.0065306351 1.0518935e-06 4.0027572e-06 3.5049013e-06 -4.3519781e-06 -0.0065306351 0 3671400 -0.0065306397 -0.0065306397 1.0265208e-06 3.9130871e-06 3.4263676e-06 -4.2598924e-06 -0.0065306397 0 3671500 -0.0065306441 -0.0065306441 1.0018319e-06 3.8262809e-06 3.3503365e-06 -4.1711217e-06 -0.0065306441 0 3671600 -0.0065306485 -0.0065306485 9.7781173e-07 3.7422343e-06 3.276717e-06 -4.0855161e-06 -0.0065306485 0 3671700 -0.0065306529 -0.0065306529 9.5444504e-07 3.6608467e-06 3.2054218e-06 -4.0029334e-06 -0.0065306529 0 3671800 -0.0065306571 -0.0065306571 9.3171659e-07 3.5820218e-06 3.136367e-06 -3.9232391e-06 -0.0065306571 0 3671900 -0.0065306614 -0.0065306614 9.0961112e-07 3.505667e-06 3.0694719e-06 -3.8463056e-06 -0.0065306614 0 3672000 -0.0065306655 -0.0065306655 8.8811348e-07 3.4316934e-06 3.004659e-06 -3.7720119e-06 -0.0065306655 0 3672100 -0.0065306696 -0.0065306696 8.6720859e-07 3.3600152e-06 2.9418539e-06 -3.7002434e-06 -0.0065306696 0 3672200 -0.0065306737 -0.0065306737 8.4688153e-07 3.2905506e-06 2.880985e-06 -3.630891e-06 -0.0065306737 0 3672300 -0.0065306777 -0.0065306777 8.271175e-07 3.2232204e-06 2.8219834e-06 -3.5638513e-06 -0.0065306777 0 3672400 -0.0065306817 -0.0065306817 8.0790187e-07 3.1579488e-06 2.7647829e-06 -3.4990261e-06 -0.0065306817 0 3672500 -0.0065306856 -0.0065306856 7.8922024e-07 3.0946627e-06 2.70932e-06 -3.436322e-06 -0.0065306856 0 3672600 -0.0065306895 -0.0065306895 7.7105839e-07 3.0332922e-06 2.6555334e-06 -3.3756504e-06 -0.0065306895 0 3672700 -0.0065306933 -0.0065306933 7.5340236e-07 2.9737697e-06 2.6033643e-06 -3.316927e-06 -0.0065306933 0 3672800 -0.0065306971 -0.0065306971 7.3623839e-07 2.9160303e-06 2.5527562e-06 -3.2600713e-06 -0.0065306971 0 3672900 -0.0065307008 -0.0065307008 7.1955303e-07 2.8600118e-06 2.5036545e-06 -3.2050072e-06 -0.0065307008 0 3673000 -0.0065307045 -0.0065307045 7.0333302e-07 2.805654e-06 2.4560068e-06 -3.1516618e-06 -0.0065307045 0 3673100 -0.0065307082 -0.0065307082 6.8756542e-07 2.7528993e-06 2.4097629e-06 -3.099966e-06 -0.0065307082 0 3673200 -0.0065307119 -0.0065307119 6.7223753e-07 2.7016922e-06 2.3648742e-06 -3.0498538e-06 -0.0065307119 0 3673300 -0.0065307155 -0.0065307155 6.5733695e-07 2.6519792e-06 2.3212941e-06 -3.0012625e-06 -0.0065307155 0 3673400 -0.006530719 -0.006530719 6.4285154e-07 2.603709e-06 2.2789776e-06 -2.9541319e-06 -0.006530719 0 3673500 -0.0065307226 -0.0065307226 6.2876943e-07 2.556832e-06 2.2378814e-06 -2.9084052e-06 -0.0065307226 0 3673600 -0.0065307261 -0.0065307261 6.1507907e-07 2.5113008e-06 2.1979641e-06 -2.8640277e-06 -0.0065307261 0 3673700 -0.0065307295 -0.0065307295 6.0176916e-07 2.4670693e-06 2.1591856e-06 -2.8209475e-06 -0.0065307295 0 3673800 -0.006530733 -0.006530733 5.8882868e-07 2.4240936e-06 2.1215072e-06 -2.7791148e-06 -0.006530733 0 3673900 -0.0065307364 -0.0065307364 5.762469e-07 2.3823311e-06 2.0848919e-06 -2.7384824e-06 -0.0065307364 0 3674000 -0.0065307398 -0.0065307398 5.6401335e-07 2.341741e-06 2.0493039e-06 -2.6990049e-06 -0.0065307398 0 3674100 -0.0065307431 -0.0065307431 5.5211787e-07 2.3022839e-06 2.0147087e-06 -2.660639e-06 -0.0065307431 0 3674200 -0.0065307465 -0.0065307465 5.4055051e-07 2.2639218e-06 1.9810732e-06 -2.6233435e-06 -0.0065307465 0 3674300 -0.0065307498 -0.0065307498 5.2930164e-07 2.2266183e-06 1.9483655e-06 -2.5870788e-06 -0.0065307498 0 3674400 -0.006530753 -0.006530753 5.1836187e-07 2.1903381e-06 1.9165546e-06 -2.5518071e-06 -0.006530753 0 3674500 -0.0065307563 -0.0065307563 5.0772208e-07 2.1550473e-06 1.885611e-06 -2.5174921e-06 -0.0065307563 0 3674600 -0.0065307595 -0.0065307595 4.9737338e-07 2.1207133e-06 1.8555062e-06 -2.4840993e-06 -0.0065307595 0 3674700 -0.0065307627 -0.0065307627 4.8730714e-07 2.0873046e-06 1.8262124e-06 -2.4515957e-06 -0.0065307627 0 3674800 -0.0065307659 -0.0065307659 4.77515e-07 2.054791e-06 1.7977033e-06 -2.4199493e-06 -0.0065307659 0 3674900 -0.006530769 -0.006530769 4.6798881e-07 2.0231431e-06 1.7699533e-06 -2.3891299e-06 -0.006530769 0 3675000 -0.0065307722 -0.0065307722 4.5872066e-07 1.9923327e-06 1.7429375e-06 -2.3591083e-06 -0.0065307722 0 3675100 -0.0065307753 -0.0065307753 4.4970288e-07 1.9623329e-06 1.7166324e-06 -2.3298566e-06 -0.0065307753 0 3675200 -0.0065307783 -0.0065307783 4.4092801e-07 1.9331173e-06 1.691015e-06 -2.3013482e-06 -0.0065307783 0 3675300 -0.0065307814 -0.0065307814 4.3238883e-07 1.9046607e-06 1.6660631e-06 -2.2735573e-06 -0.0065307814 0 3675400 -0.0065307844 -0.0065307844 4.2407831e-07 1.8769389e-06 1.6417555e-06 -2.2464594e-06 -0.0065307844 0 3675500 -0.0065307875 -0.0065307875 4.1598963e-07 1.8499283e-06 1.6180716e-06 -2.2200309e-06 -0.0065307875 0 3675600 -0.0065307905 -0.0065307905 4.0811622e-07 1.8236063e-06 1.5949916e-06 -2.1942492e-06 -0.0065307905 0 3675700 -0.0065307935 -0.0065307935 4.0045162e-07 1.797951e-06 1.5724963e-06 -2.1690924e-06 -0.0065307935 0 3675800 -0.0065307964 -0.0065307964 3.9298966e-07 1.7729415e-06 1.5505673e-06 -2.1445399e-06 -0.0065307964 0 3675900 -0.0065307994 -0.0065307994 3.8572428e-07 1.7485574e-06 1.5291869e-06 -2.1205714e-06 -0.0065307994 0 3676000 -0.0065308023 -0.0065308023 3.7864965e-07 1.7247791e-06 1.5083378e-06 -2.0971679e-06 -0.0065308023 0 3676100 -0.0065308052 -0.0065308052 3.7176012e-07 1.7015876e-06 1.4880035e-06 -2.0743108e-06 -0.0065308052 0 3676200 -0.0065308081 -0.0065308081 3.6505016e-07 1.6789649e-06 1.4681679e-06 -2.0519823e-06 -0.0065308081 0 3676300 -0.0065308109 -0.0065308109 3.5851447e-07 1.6568931e-06 1.4488157e-06 -2.0301654e-06 -0.0065308109 0 3676400 -0.0065308138 -0.0065308138 3.5214788e-07 1.6353554e-06 1.4299319e-06 -2.0088437e-06 -0.0065308138 0 3676500 -0.0065308166 -0.0065308166 3.4594539e-07 1.6143353e-06 1.4115022e-06 -1.9880013e-06 -0.0065308166 0 3676600 -0.0065308194 -0.0065308194 3.3990214e-07 1.5938169e-06 1.3935127e-06 -1.9676232e-06 -0.0065308194 0 3676700 -0.0065308222 -0.0065308222 3.3401345e-07 1.5737851e-06 1.3759499e-06 -1.9476946e-06 -0.0065308222 0 3676800 -0.006530825 -0.006530825 3.2827476e-07 1.5542249e-06 1.3588009e-06 -1.9282016e-06 -0.006530825 0 3676900 -0.0065308278 -0.0065308278 3.2268165e-07 1.5351222e-06 1.3420533e-06 -1.9091305e-06 -0.0065308278 0 3677000 -0.0065308305 -0.0065308305 3.1722984e-07 1.5164632e-06 1.3256948e-06 -1.8904685e-06 -0.0065308305 0 3677100 -0.0065308333 -0.0065308333 3.119152e-07 1.4982345e-06 1.309714e-06 -1.8722029e-06 -0.0065308333 0 3677200 -0.006530836 -0.006530836 3.067337e-07 1.4804234e-06 1.2940994e-06 -1.8543217e-06 -0.006530836 0 3677300 -0.0065308387 -0.0065308387 3.0168146e-07 1.4630173e-06 1.2788402e-06 -1.8368132e-06 -0.0065308387 0 3677400 -0.0065308414 -0.0065308414 2.9675471e-07 1.4460044e-06 1.263926e-06 -1.8196662e-06 -0.0065308414 0 3677500 -0.006530844 -0.006530844 2.9194981e-07 1.4293729e-06 1.2493464e-06 -1.8028699e-06 -0.006530844 0 3677600 -0.0065308467 -0.0065308467 2.8726319e-07 1.4131118e-06 1.2350918e-06 -1.786414e-06 -0.0065308467 0 3677700 -0.0065308493 -0.0065308493 2.8269145e-07 1.3972101e-06 1.2211526e-06 -1.7702883e-06 -0.0065308493 0 3677800 -0.006530852 -0.006530852 2.7823126e-07 1.3816574e-06 1.2075195e-06 -1.7544832e-06 -0.006530852 0 3677900 -0.0065308546 -0.0065308546 2.738794e-07 1.3664437e-06 1.1941839e-06 -1.7389894e-06 -0.0065308546 0 3678000 -0.0065308572 -0.0065308572 2.6963274e-07 1.351559e-06 1.181137e-06 -1.7237978e-06 -0.0065308572 0 3678100 -0.0065308597 -0.0065308597 2.6548828e-07 1.336994e-06 1.1683706e-06 -1.7088998e-06 -0.0065308597 0 3678200 -0.0065308623 -0.0065308623 2.6144308e-07 1.3227395e-06 1.1558766e-06 -1.6942869e-06 -0.0065308623 0 3678300 -0.0065308649 -0.0065308649 2.5749432e-07 1.3087867e-06 1.1436474e-06 -1.6799512e-06 -0.0065308649 0 3678400 -0.0065308674 -0.0065308674 2.5363923e-07 1.295127e-06 1.1316754e-06 -1.6658847e-06 -0.0065308674 0 3678500 -0.0065308699 -0.0065308699 2.4987516e-07 1.2817522e-06 1.1199533e-06 -1.65208e-06 -0.0065308699 0 3678600 -0.0065308725 -0.0065308725 2.4619952e-07 1.2686542e-06 1.1084741e-06 -1.6385297e-06 -0.0065308725 0 3678700 -0.006530875 -0.006530875 2.4260984e-07 1.2558253e-06 1.097231e-06 -1.6252268e-06 -0.006530875 0 3678800 -0.0065308775 -0.0065308775 2.3910365e-07 1.243258e-06 1.0862175e-06 -1.6121646e-06 -0.0065308775 0 3678900 -0.0065308799 -0.0065308799 2.3567863e-07 1.230945e-06 1.0754272e-06 -1.5993364e-06 -0.0065308799 0 3679000 -0.0065308824 -0.0065308824 2.3233251e-07 1.2188795e-06 1.064854e-06 -1.5867359e-06 -0.0065308824 0 3679100 -0.0065308849 -0.0065308849 2.2906307e-07 1.2070544e-06 1.0544918e-06 -1.574357e-06 -0.0065308849 0 3679116 -0.0065308852 -0.0065308852 2.2854694e-07 1.2051843e-06 1.0528531e-06 -1.5723966e-06 -0.0065308852 0 Loop time of 44.0553 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653050592051 -0.00653088521739 -0.00653088524183 Force two-norm initial, final = 2.78232e-05 4.94372e-06 Force max component initial, final = 2.6232e-05 9.58694e-07 Final line search alpha, max atom move = 1 9.58694e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.681 | 39.681 | 39.681 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0581 | 1.0581 | 1.0581 | 0.0 | 2.40 Output | 0.003407 | 0.003407 | 0.003407 | 0.0 | 0.01 Modify | 0.067878 | 0.067878 | 0.067878 | 0.0 | 0.15 Other | | 3.245 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3679116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3679116 -0.0065297198 -0.0065297198 0.001736107 -0.0013008626 0.00010566306 0.0064035206 -0.0065297198 0 3679200 -0.0065297253 -0.0065297253 1.341577e-06 -3.327767e-06 5.6567376e-06 1.6957602e-06 -0.0065297253 0 3679300 -0.0065297297 -0.0065297297 1.2739107e-06 4.6157337e-06 3.8428905e-06 -4.6368922e-06 -0.0065297297 0 3679400 -0.006529734 -0.006529734 1.2423293e-06 4.5155332e-06 3.7358082e-06 -4.5243534e-06 -0.006529734 0 3679500 -0.0065297383 -0.0065297383 1.211558e-06 4.4045887e-06 3.6439834e-06 -4.4138983e-06 -0.0065297383 0 3679600 -0.0065297424 -0.0065297424 1.1815751e-06 4.2972886e-06 3.5552262e-06 -4.3077894e-06 -0.0065297424 0 3679700 -0.0065297464 -0.0065297464 1.1523682e-06 4.1935333e-06 3.4693892e-06 -4.2058178e-06 -0.0065297464 0 3679800 -0.0065297504 -0.0065297504 1.1239239e-06 4.0931919e-06 3.3863651e-06 -4.1077852e-06 -0.0065297504 0 3679900 -0.0065297543 -0.0065297543 1.0962284e-06 3.9961385e-06 3.3060511e-06 -4.0135044e-06 -0.0065297543 0 3680000 -0.0065297582 -0.0065297582 1.0692674e-06 3.9022524e-06 3.2283485e-06 -3.9227986e-06 -0.0065297582 0 3680100 -0.006529762 -0.006529762 1.0430264e-06 3.8114175e-06 3.1531621e-06 -3.8355005e-06 -0.006529762 0 3680200 -0.0065297657 -0.0065297657 1.0174904e-06 3.7235223e-06 3.0804007e-06 -3.7514519e-06 -0.0065297657 0 3680300 -0.0065297693 -0.0065297693 9.9264443e-07 3.6384599e-06 3.0099765e-06 -3.6705031e-06 -0.0065297693 0 3680400 -0.0065297729 -0.0065297729 9.6847331e-07 3.5561272e-06 2.9418054e-06 -3.5925126e-06 -0.0065297729 0 3680500 -0.0065297765 -0.0065297765 9.4496176e-07 3.4764255e-06 2.875806e-06 -3.5173462e-06 -0.0065297765 0 3680600 -0.00652978 -0.00652978 9.2209449e-07 3.3992597e-06 2.8119006e-06 -3.4448768e-06 -0.00652978 0 3680700 -0.0065297835 -0.0065297835 8.9985623e-07 3.3245385e-06 2.7500142e-06 -3.3749841e-06 -0.0065297835 0 3680800 -0.0065297869 -0.0065297869 8.7823175e-07 3.2521743e-06 2.6900747e-06 -3.3075537e-06 -0.0065297869 0 3680900 -0.0065297903 -0.0065297903 8.572059e-07 3.1820825e-06 2.6320127e-06 -3.2424776e-06 -0.0065297903 0 3681000 -0.0065297936 -0.0065297936 8.3676369e-07 3.1141822e-06 2.5757617e-06 -3.1796529e-06 -0.0065297936 0 3681100 -0.0065297969 -0.0065297969 8.1689025e-07 3.0483953e-06 2.5212575e-06 -3.1189821e-06 -0.0065297969 0 3681200 -0.0065298001 -0.0065298001 7.9757089e-07 2.9846469e-06 2.4684384e-06 -3.0603726e-06 -0.0065298001 0 3681300 -0.0065298033 -0.0065298033 7.7879112e-07 2.9228648e-06 2.4172452e-06 -3.0037366e-06 -0.0065298033 0 3681400 -0.0065298065 -0.0065298065 7.605366e-07 2.8629796e-06 2.3676206e-06 -2.9489904e-06 -0.0065298065 0 3681500 -0.0065298097 -0.0065298097 7.4279332e-07 2.8049247e-06 2.3195099e-06 -2.8960546e-06 -0.0065298097 0 3681600 -0.0065298128 -0.0065298128 7.2554741e-07 2.7486359e-06 2.27286e-06 -2.8448537e-06 -0.0065298128 0 3681700 -0.0065298158 -0.0065298158 7.0878529e-07 2.6940513e-06 2.2276202e-06 -2.7953157e-06 -0.0065298158 0 3681800 -0.0065298189 -0.0065298189 6.9249362e-07 2.6411117e-06 2.1837415e-06 -2.7473723e-06 -0.0065298189 0 3681900 -0.0065298219 -0.0065298219 6.7665936e-07 2.5897597e-06 2.1411768e-06 -2.7009584e-06 -0.0065298219 0 3682000 -0.0065298249 -0.0065298249 6.6126969e-07 2.5399404e-06 2.0998806e-06 -2.656012e-06 -0.0065298249 0 3682100 -0.0065298279 -0.0065298279 6.4631211e-07 2.4916009e-06 2.0598094e-06 -2.612474e-06 -0.0065298279 0 3682200 -0.0065298308 -0.0065298308 6.3177436e-07 2.4446902e-06 2.0209211e-06 -2.5702881e-06 -0.0065298308 0 3682300 -0.0065298337 -0.0065298337 6.1764447e-07 2.3991591e-06 1.9831751e-06 -2.5294007e-06 -0.0065298337 0 3682400 -0.0065298366 -0.0065298366 6.0391075e-07 2.3549604e-06 1.9465325e-06 -2.4897606e-06 -0.0065298366 0 3682500 -0.0065298395 -0.0065298395 5.9056182e-07 2.3120487e-06 1.9109557e-06 -2.451319e-06 -0.0065298395 0 3682600 -0.0065298423 -0.0065298423 5.7758652e-07 2.2703802e-06 1.8764086e-06 -2.4140293e-06 -0.0065298423 0 3682700 -0.0065298451 -0.0065298451 5.6497399e-07 2.2299126e-06 1.8428564e-06 -2.377847e-06 -0.0065298451 0 3682800 -0.0065298479 -0.0065298479 5.5271369e-07 2.1906054e-06 1.8102654e-06 -2.3427297e-06 -0.0065298479 0 3682900 -0.0065298507 -0.0065298507 5.4079529e-07 2.1524194e-06 1.7786033e-06 -2.3086368e-06 -0.0065298507 0 3683000 -0.0065298534 -0.0065298534 5.2920877e-07 2.1153169e-06 1.7478391e-06 -2.2755297e-06 -0.0065298534 0 3683100 -0.0065298562 -0.0065298562 5.1794438e-07 2.0792616e-06 1.7179427e-06 -2.2433711e-06 -0.0065298562 0 3683200 -0.0065298589 -0.0065298589 5.069926e-07 2.0442186e-06 1.6888851e-06 -2.2121259e-06 -0.0065298589 0 3683300 -0.0065298616 -0.0065298616 4.9634418e-07 2.010154e-06 1.6606385e-06 -2.18176e-06 -0.0065298616 0 3683400 -0.0065298642 -0.0065298642 4.8599016e-07 1.9770355e-06 1.6331761e-06 -2.1522411e-06 -0.0065298642 0 3683500 -0.0065298669 -0.0065298669 4.7592179e-07 1.9448318e-06 1.6064719e-06 -2.1235383e-06 -0.0065298669 0 3683600 -0.0065298695 -0.0065298695 4.6613058e-07 1.9135125e-06 1.5805009e-06 -2.0956217e-06 -0.0065298695 0 3683700 -0.0065298721 -0.0065298721 4.5660829e-07 1.8830488e-06 1.5552393e-06 -2.0684632e-06 -0.0065298721 0 3683800 -0.0065298747 -0.0065298747 4.4734689e-07 1.8534125e-06 1.5306636e-06 -2.0420354e-06 -0.0065298747 0 3683900 -0.0065298773 -0.0065298773 4.3833863e-07 1.8245765e-06 1.5067516e-06 -2.0163123e-06 -0.0065298773 0 3684000 -0.0065298799 -0.0065298799 4.2957592e-07 1.796515e-06 1.4834817e-06 -1.9912689e-06 -0.0065298799 0 3684100 -0.0065298824 -0.0065298824 4.2105145e-07 1.7692026e-06 1.4608331e-06 -1.9668813e-06 -0.0065298824 0 3684200 -0.006529885 -0.006529885 4.127581e-07 1.7426152e-06 1.4387857e-06 -1.9431266e-06 -0.006529885 0 3684300 -0.0065298875 -0.0065298875 4.0468896e-07 1.7167294e-06 1.4173203e-06 -1.9199828e-06 -0.0065298875 0 3684400 -0.00652989 -0.00652989 3.9683732e-07 1.6915227e-06 1.396418e-06 -1.8974287e-06 -0.00652989 0 3684500 -0.0065298925 -0.0065298925 3.8919669e-07 1.6669734e-06 1.3760609e-06 -1.8754442e-06 -0.0065298925 0 3684600 -0.0065298949 -0.0065298949 3.8176075e-07 1.6430603e-06 1.3562317e-06 -1.8540097e-06 -0.0065298949 0 3684700 -0.0065298974 -0.0065298974 3.7452341e-07 1.6197634e-06 1.3369135e-06 -1.8331067e-06 -0.0065298974 0 3684800 -0.0065298998 -0.0065298998 3.6747871e-07 1.5970631e-06 1.3180903e-06 -1.8127173e-06 -0.0065298998 0 3684900 -0.0065299023 -0.0065299023 3.6062092e-07 1.5749405e-06 1.2997463e-06 -1.7928241e-06 -0.0065299023 0 3685000 -0.0065299047 -0.0065299047 3.5394444e-07 1.5533775e-06 1.2818666e-06 -1.7734108e-06 -0.0065299047 0 3685100 -0.0065299071 -0.0065299071 3.4744389e-07 1.5323565e-06 1.2644366e-06 -1.7544615e-06 -0.0065299071 0 3685200 -0.0065299095 -0.0065299095 3.4111402e-07 1.5118606e-06 1.2474422e-06 -1.7359608e-06 -0.0065299095 0 3685300 -0.0065299119 -0.0065299119 3.3494974e-07 1.4918735e-06 1.23087e-06 -1.7178942e-06 -0.0065299119 0 3685400 -0.0065299142 -0.0065299142 3.2894614e-07 1.4723792e-06 1.2147067e-06 -1.7002475e-06 -0.0065299142 0 3685500 -0.0065299166 -0.0065299166 3.2309845e-07 1.4533627e-06 1.1989399e-06 -1.6830072e-06 -0.0065299166 0 3685600 -0.0065299189 -0.0065299189 3.1740203e-07 1.4348092e-06 1.1835572e-06 -1.6661603e-06 -0.0065299189 0 3685700 -0.0065299212 -0.0065299212 3.1185242e-07 1.4167045e-06 1.168547e-06 -1.6496942e-06 -0.0065299212 0 3685800 -0.0065299235 -0.0065299235 3.0644526e-07 1.3990348e-06 1.1538978e-06 -1.6335968e-06 -0.0065299235 0 3685900 -0.0065299258 -0.0065299258 3.0117635e-07 1.381787e-06 1.1395987e-06 -1.6178566e-06 -0.0065299258 0 3686000 -0.0065299281 -0.0065299281 2.9604162e-07 1.3649482e-06 1.125639e-06 -1.6024623e-06 -0.0065299281 0 3686100 -0.0065299304 -0.0065299304 2.910371e-07 1.348506e-06 1.1120085e-06 -1.5874032e-06 -0.0065299304 0 3686200 -0.0065299327 -0.0065299327 2.8615898e-07 1.3324485e-06 1.0986973e-06 -1.5726688e-06 -0.0065299327 0 3686300 -0.0065299349 -0.0065299349 2.8140355e-07 1.3167642e-06 1.0856957e-06 -1.5582493e-06 -0.0065299349 0 3686400 -0.0065299372 -0.0065299372 2.7676721e-07 1.301442e-06 1.0729947e-06 -1.544135e-06 -0.0065299372 0 3686500 -0.0065299394 -0.0065299394 2.7224649e-07 1.2864709e-06 1.0605852e-06 -1.5303167e-06 -0.0065299394 0 3686600 -0.0065299416 -0.0065299416 2.67838e-07 1.2718407e-06 1.0484586e-06 -1.5167853e-06 -0.0065299416 0 3686700 -0.0065299438 -0.0065299438 2.6353849e-07 1.2575413e-06 1.0366065e-06 -1.5035323e-06 -0.0065299438 0 3686771 -0.0065299454 -0.0065299454 2.6059197e-07 1.2477233e-06 1.028469e-06 -1.4944164e-06 -0.0065299454 0 Loop time of 33.722 on 1 procs for 7655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652971975999 -0.00652994538243 -0.00652994538243 Force two-norm initial, final = 1.85919e-05 4.68844e-06 Force max component initial, final = 1.69686e-05 8.7664e-07 Final line search alpha, max atom move = 0.5 4.3832e-07 Iterations, force evaluations = 7655 7656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.404 | 30.404 | 30.404 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67557 | 0.67557 | 0.67557 | 0.0 | 2.00 Output | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.13 Modify | 0.065323 | 0.065323 | 0.065323 | 0.0 | 0.19 Other | | 2.533 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3686771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3686771 -0.006529308 -0.006529308 0.0009571346 -0.00051550517 9.8113476e-05 0.0032887955 -0.006529308 0 3686800 -0.0065293093 -0.0065293093 1.6468369e-05 -0.00015669031 -4.7254859e-05 0.00025335027 -0.0065293093 0 3686900 -0.0065293122 -0.0065293122 8.3984259e-07 2.8326807e-06 2.5407765e-06 -2.8539294e-06 -0.0065293122 0 3687000 -0.0065293151 -0.0065293151 8.1914969e-07 2.962304e-06 2.3847976e-06 -2.8896526e-06 -0.0065293151 0 3687100 -0.006529318 -0.006529318 7.9937608e-07 2.8984946e-06 2.3326061e-06 -2.8329725e-06 -0.006529318 0 3687200 -0.0065293208 -0.0065293208 7.8015695e-07 2.8362727e-06 2.2824248e-06 -2.7782267e-06 -0.0065293208 0 3687300 -0.0065293236 -0.0065293236 7.6147775e-07 2.7759921e-06 2.233807e-06 -2.7253659e-06 -0.0065293236 0 3687400 -0.0065293264 -0.0065293264 7.4332428e-07 2.7175853e-06 2.1866969e-06 -2.6743094e-06 -0.0065293264 0 3687500 -0.0065293291 -0.0065293291 7.2568252e-07 2.6609864e-06 2.1410416e-06 -2.6249805e-06 -0.0065293291 0 3687600 -0.0065293318 -0.0065293318 7.0853869e-07 2.6061319e-06 2.0967904e-06 -2.5773062e-06 -0.0065293318 0 3687700 -0.0065293345 -0.0065293345 6.9187924e-07 2.5529607e-06 2.0538943e-06 -2.5312172e-06 -0.0065293345 0 3687800 -0.0065293372 -0.0065293372 6.7569087e-07 2.501414e-06 2.0123062e-06 -2.4866475e-06 -0.0065293372 0 3687900 -0.0065293398 -0.0065293398 6.5996053e-07 2.4514352e-06 1.9719807e-06 -2.4435344e-06 -0.0065293398 0 3688000 -0.0065293424 -0.0065293424 6.4467543e-07 2.40297e-06 1.9328743e-06 -2.401818e-06 -0.0065293424 0 3688100 -0.006529345 -0.006529345 6.2982306e-07 2.3559658e-06 1.8949448e-06 -2.3614414e-06 -0.006529345 0 3688200 -0.0065293476 -0.0065293476 6.1539116e-07 2.3103721e-06 1.8581518e-06 -2.3223504e-06 -0.0065293476 0 3688300 -0.0065293501 -0.0065293501 6.0136777e-07 2.2661405e-06 1.8224562e-06 -2.2844934e-06 -0.0065293501 0 3688400 -0.0065293526 -0.0065293526 5.8774118e-07 2.2232241e-06 1.7878206e-06 -2.2478212e-06 -0.0065293526 0 3688500 -0.0065293551 -0.0065293551 5.7449996e-07 2.1815778e-06 1.7542087e-06 -2.2122866e-06 -0.0065293551 0 3688600 -0.0065293576 -0.0065293576 5.6163297e-07 2.1411583e-06 1.7215856e-06 -2.177845e-06 -0.0065293576 0 3688700 -0.00652936 -0.00652936 5.4912934e-07 2.1019237e-06 1.6899179e-06 -2.1444536e-06 -0.00652936 0 3688800 -0.0065293625 -0.0065293625 5.3697844e-07 2.0638338e-06 1.6591731e-06 -2.1120716e-06 -0.0065293625 0 3688900 -0.0065293649 -0.0065293649 5.2516998e-07 2.0268498e-06 1.6293201e-06 -2.08066e-06 -0.0065293649 0 3689000 -0.0065293673 -0.0065293673 5.1369386e-07 1.9909344e-06 1.6003289e-06 -2.0501817e-06 -0.0065293673 0 3689100 -0.0065293697 -0.0065293697 5.0254029e-07 1.9560515e-06 1.5721704e-06 -2.020601e-06 -0.0065293697 0 3689200 -0.006529372 -0.006529372 4.9169975e-07 1.9221664e-06 1.5448169e-06 -1.9918841e-06 -0.006529372 0 3689300 -0.0065293744 -0.0065293744 4.8116295e-07 1.8892458e-06 1.5182414e-06 -1.9639983e-06 -0.0065293744 0 3689400 -0.0065293767 -0.0065293767 4.7092086e-07 1.8572574e-06 1.492418e-06 -1.9369128e-06 -0.0065293767 0 3689500 -0.0065293791 -0.0065293791 4.6096472e-07 1.8261702e-06 1.4673217e-06 -1.9105977e-06 -0.0065293791 0 3689600 -0.0065293814 -0.0065293814 4.5128599e-07 1.7959542e-06 1.4429285e-06 -1.8850247e-06 -0.0065293814 0 3689700 -0.0065293837 -0.0065293837 4.4187639e-07 1.7665807e-06 1.4192151e-06 -1.8601666e-06 -0.0065293837 0 3689800 -0.0065293859 -0.0065293859 4.3272787e-07 1.7380217e-06 1.3961591e-06 -1.8359972e-06 -0.0065293859 0 3689900 -0.0065293882 -0.0065293882 4.2383259e-07 1.7102506e-06 1.3737389e-06 -1.8124917e-06 -0.0065293882 0 3690000 -0.0065293904 -0.0065293904 4.1518299e-07 1.6832413e-06 1.3519339e-06 -1.7896262e-06 -0.0065293904 0 3690100 -0.0065293927 -0.0065293927 4.0677167e-07 1.6569691e-06 1.3307237e-06 -1.7673778e-06 -0.0065293927 0 3690200 -0.0065293949 -0.0065293949 3.9859148e-07 1.6314099e-06 1.3100891e-06 -1.7457246e-06 -0.0065293949 0 3690300 -0.0065293971 -0.0065293971 3.9063549e-07 1.6065404e-06 1.2900115e-06 -1.7246455e-06 -0.0065293971 0 3690400 -0.0065293993 -0.0065293993 3.8289694e-07 1.5823384e-06 1.2704727e-06 -1.7041204e-06 -0.0065293993 0 3690500 -0.0065294015 -0.0065294015 3.753693e-07 1.5587823e-06 1.2514555e-06 -1.6841299e-06 -0.0065294015 0 3690600 -0.0065294037 -0.0065294037 3.6804623e-07 1.5358512e-06 1.232943e-06 -1.6646555e-06 -0.0065294037 0 3690700 -0.0065294058 -0.0065294058 3.6092158e-07 1.5135252e-06 1.214919e-06 -1.6456795e-06 -0.0065294058 0 3690800 -0.006529408 -0.006529408 3.5398938e-07 1.4917847e-06 1.197368e-06 -1.6271846e-06 -0.006529408 0 3690900 -0.0065294101 -0.0065294101 3.4724384e-07 1.4706112e-06 1.1802749e-06 -1.6091546e-06 -0.0065294101 0 3691000 -0.0065294123 -0.0065294123 3.4067935e-07 1.4499866e-06 1.1636251e-06 -1.5915737e-06 -0.0065294123 0 3691100 -0.0065294144 -0.0065294144 3.3429049e-07 1.4298935e-06 1.1474047e-06 -1.5744267e-06 -0.0065294144 0 3691200 -0.0065294165 -0.0065294165 3.2807197e-07 1.4103151e-06 1.1315999e-06 -1.5576992e-06 -0.0065294165 0 3691300 -0.0065294186 -0.0065294186 3.2201869e-07 1.3912353e-06 1.1161979e-06 -1.5413771e-06 -0.0065294186 0 3691400 -0.0065294207 -0.0065294207 3.1612571e-07 1.3726383e-06 1.1011859e-06 -1.5254471e-06 -0.0065294207 0 3691500 -0.0065294227 -0.0065294227 3.103882e-07 1.354509e-06 1.0865518e-06 -1.5098962e-06 -0.0065294227 0 3691600 -0.0065294248 -0.0065294248 3.0480153e-07 1.3368328e-06 1.0722838e-06 -1.494712e-06 -0.0065294248 0 3691700 -0.0065294269 -0.0065294269 2.993612e-07 1.3195958e-06 1.0583705e-06 -1.4798827e-06 -0.0065294269 0 3691800 -0.0065294289 -0.0065294289 2.9406282e-07 1.3027842e-06 1.044801e-06 -1.4653968e-06 -0.0065294289 0 3691900 -0.0065294309 -0.0065294309 2.8890218e-07 1.286385e-06 1.0315647e-06 -1.4512432e-06 -0.0065294309 0 3692000 -0.006529433 -0.006529433 2.8387517e-07 1.2703855e-06 1.0186512e-06 -1.4374112e-06 -0.006529433 0 3692100 -0.006529435 -0.006529435 2.7897783e-07 1.2547734e-06 1.0060509e-06 -1.4238908e-06 -0.006529435 0 3692200 -0.006529437 -0.006529437 2.7420629e-07 1.2395368e-06 9.9375398e-07 -1.410672e-06 -0.006529437 0 3692300 -0.006529439 -0.006529439 2.6955683e-07 1.2246645e-06 9.8175135e-07 -1.3977453e-06 -0.006529439 0 3692400 -0.006529441 -0.006529441 2.6502585e-07 1.2101452e-06 9.7003407e-07 -1.3851017e-06 -0.006529441 0 3692500 -0.0065294429 -0.0065294429 2.6060985e-07 1.1959684e-06 9.5859351e-07 -1.3727324e-06 -0.0065294429 0 3692600 -0.0065294449 -0.0065294449 2.5630543e-07 1.1821237e-06 9.4742139e-07 -1.3606288e-06 -0.0065294449 0 3692700 -0.0065294469 -0.0065294469 2.5210931e-07 1.1686012e-06 9.3650961e-07 -1.3487829e-06 -0.0065294469 0 3692800 -0.0065294488 -0.0065294488 2.4801832e-07 1.1553912e-06 9.2585042e-07 -1.3371867e-06 -0.0065294488 0 3692900 -0.0065294508 -0.0065294508 2.4402936e-07 1.1424845e-06 9.154363e-07 -1.3258327e-06 -0.0065294508 0 3693000 -0.0065294527 -0.0065294527 2.4013946e-07 1.129872e-06 9.0525999e-07 -1.3147137e-06 -0.0065294527 0 3693100 -0.0065294546 -0.0065294546 2.3634572e-07 1.1175451e-06 8.9531446e-07 -1.3038224e-06 -0.0065294546 0 3693200 -0.0065294566 -0.0065294566 2.3264535e-07 1.1054953e-06 8.8559294e-07 -1.2931522e-06 -0.0065294566 0 3693300 -0.0065294585 -0.0065294585 2.2903562e-07 1.0937146e-06 8.7608883e-07 -1.2826965e-06 -0.0065294585 0 3693400 -0.0065294604 -0.0065294604 2.2551393e-07 1.082195e-06 8.6679582e-07 -1.272449e-06 -0.0065294604 0 3693500 -0.0065294623 -0.0065294623 2.2207771e-07 1.070929e-06 8.5770775e-07 -1.2624036e-06 -0.0065294623 0 3693600 -0.0065294641 -0.0065294641 2.187245e-07 1.0599092e-06 8.4881869e-07 -1.2525544e-06 -0.0065294641 0 3693700 -0.006529466 -0.006529466 2.154519e-07 1.0491285e-06 8.4012288e-07 -1.2428956e-06 -0.006529466 0 3693800 -0.0065294679 -0.0065294679 2.1225762e-07 1.03858e-06 8.316148e-07 -1.2334219e-06 -0.0065294679 0 3693900 -0.0065294698 -0.0065294698 2.0913939e-07 1.0282571e-06 8.2328904e-07 -1.224128e-06 -0.0065294698 0 3694000 -0.0065294716 -0.0065294716 2.0609506e-07 1.0181534e-06 8.1514042e-07 -1.2150086e-06 -0.0065294716 0 3694100 -0.0065294735 -0.0065294735 2.0312252e-07 1.0082625e-06 8.0716392e-07 -1.2060589e-06 -0.0065294735 0 3694200 -0.0065294753 -0.0065294753 2.0021971e-07 9.9857864e-07 7.9935465e-07 -1.1972741e-06 -0.0065294753 0 3694300 -0.0065294771 -0.0065294771 1.9738467e-07 9.8909579e-07 7.917079e-07 -1.1886497e-06 -0.0065294771 0 3694400 -0.006529479 -0.006529479 1.9461549e-07 9.7980838e-07 7.8421913e-07 -1.180181e-06 -0.006529479 0 3694500 -0.0065294808 -0.0065294808 1.919103e-07 9.7071095e-07 7.7688392e-07 -1.171864e-06 -0.0065294808 0 3694600 -0.0065294826 -0.0065294826 1.8926731e-07 9.617982e-07 7.69698e-07 -1.1636943e-06 -0.0065294826 0 3694700 -0.0065294844 -0.0065294844 1.8668479e-07 9.5306503e-07 7.6265724e-07 -1.1556679e-06 -0.0065294844 0 3694800 -0.0065294862 -0.0065294862 1.8416102e-07 9.4450648e-07 7.5575761e-07 -1.147781e-06 -0.0065294862 0 3694900 -0.006529488 -0.006529488 1.8169438e-07 9.3611776e-07 7.4899528e-07 -1.1400299e-06 -0.006529488 0 3695000 -0.0065294898 -0.0065294898 1.7928329e-07 9.2789423e-07 7.4236646e-07 -1.1324108e-06 -0.0065294898 0 3695100 -0.0065294915 -0.0065294915 1.7692621e-07 9.1983139e-07 7.3586754e-07 -1.1249203e-06 -0.0065294915 0 3695200 -0.0065294933 -0.0065294933 1.7462165e-07 9.1192488e-07 7.2949498e-07 -1.1175549e-06 -0.0065294933 0 3695300 -0.0065294951 -0.0065294951 1.7236815e-07 9.0417047e-07 7.2324538e-07 -1.1103114e-06 -0.0065294951 0 3695400 -0.0065294968 -0.0065294968 1.7016432e-07 8.9656412e-07 7.1711544e-07 -1.1031866e-06 -0.0065294968 0 3695500 -0.0065294986 -0.0065294986 1.6800881e-07 8.8910184e-07 7.1110195e-07 -1.0961774e-06 -0.0065294986 0 3695600 -0.0065295003 -0.0065295003 1.659003e-07 8.8177979e-07 7.0520183e-07 -1.0892807e-06 -0.0065295003 0 3695700 -0.0065295021 -0.0065295021 1.638375e-07 8.7459428e-07 6.9941206e-07 -1.0824938e-06 -0.0065295021 0 3695800 -0.0065295038 -0.0065295038 1.6181919e-07 8.6754169e-07 6.9372974e-07 -1.0758139e-06 -0.0065295038 0 3695900 -0.0065295055 -0.0065295055 1.5984416e-07 8.6061854e-07 6.8815204e-07 -1.0692381e-06 -0.0065295055 0 3696000 -0.0065295072 -0.0065295072 1.5791125e-07 8.5382145e-07 6.8267623e-07 -1.0627639e-06 -0.0065295072 0 3696100 -0.0065295089 -0.0065295089 1.5601933e-07 8.4714714e-07 6.7729966e-07 -1.0563888e-06 -0.0065295089 0 3696200 -0.0065295106 -0.0065295106 1.5416732e-07 8.4059244e-07 6.7201977e-07 -1.0501103e-06 -0.0065295106 0 3696300 -0.0065295123 -0.0065295123 1.5235412e-07 8.3415425e-07 6.6683405e-07 -1.0439259e-06 -0.0065295123 0 3696400 -0.006529514 -0.006529514 1.5057874e-07 8.2782961e-07 6.6174011e-07 -1.0378335e-06 -0.006529514 0 3696500 -0.0065295157 -0.0065295157 1.4884018e-07 8.2161561e-07 6.5673559e-07 -1.0318307e-06 -0.0065295157 0 3696600 -0.0065295174 -0.0065295174 1.4713744e-07 8.1550943e-07 6.5181822e-07 -1.0259153e-06 -0.0065295174 0 3696700 -0.0065295191 -0.0065295191 1.4546961e-07 8.0950839e-07 6.4698582e-07 -1.0200854e-06 -0.0065295191 0 3696771 -0.0065295203 -0.0065295203 1.4430614e-07 8.0531001e-07 6.4360522e-07 -1.0159968e-06 -0.0065295203 0 Loop time of 44.187 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652930797745 -0.0065295202465 -0.00652952026317 Force two-norm initial, final = 1.0379e-05 4.08248e-06 Force max component initial, final = 8.71618e-06 7.54127e-07 Final line search alpha, max atom move = 1 7.54127e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.263 | 40.263 | 40.263 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92176 | 0.92176 | 0.92176 | 0.0 | 2.09 Output | 0.0033369 | 0.0033369 | 0.0033369 | 0.0 | 0.01 Modify | 0.010749 | 0.010749 | 0.010749 | 0.0 | 0.02 Other | | 2.988 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3696771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3696771 -0.0065294868 -0.0065294868 5.0838323e-05 -3.9832735e-05 2.1859976e-05 0.00017048773 -0.0065294868 0 3696800 -0.0065294872 -0.0065294872 1.0029407e-06 -1.0100003e-05 8.6329138e-07 1.2245533e-05 -0.0065294872 0 3696900 -0.0065294889 -0.0065294889 1.7478469e-07 8.7001343e-07 7.2151698e-07 -1.0671763e-06 -0.0065294889 0 3697000 -0.0065294906 -0.0065294906 1.7226907e-07 8.7944734e-07 7.0211047e-07 -1.0647506e-06 -0.0065294906 0 3697100 -0.0065294923 -0.0065294923 1.6983041e-07 8.7143412e-07 6.9558684e-07 -1.0575297e-06 -0.0065294923 0 3697200 -0.0065294939 -0.0065294939 1.6745096e-07 8.6354969e-07 6.8924242e-07 -1.0504392e-06 -0.0065294939 0 3697300 -0.0065294956 -0.0065294956 1.6512897e-07 8.5583164e-07 6.8303247e-07 -1.0434772e-06 -0.0065294956 0 3697400 -0.0065294972 -0.0065294972 1.6286277e-07 8.4827526e-07 6.7695297e-07 -1.0366399e-06 -0.0065294972 0 3697500 -0.0065294989 -0.0065294989 1.6065071e-07 8.4087591e-07 6.7100018e-07 -1.029924e-06 -0.0065294989 0 3697600 -0.0065295005 -0.0065295005 1.5849123e-07 8.3362906e-07 6.6517044e-07 -1.0233258e-06 -0.0065295005 0 3697700 -0.0065295021 -0.0065295021 1.5638279e-07 8.2653039e-07 6.5946026e-07 -1.0168423e-06 -0.0065295021 0 3697800 -0.0065295038 -0.0065295038 1.5432391e-07 8.1957563e-07 6.5386622e-07 -1.0104701e-06 -0.0065295038 0 3697900 -0.0065295054 -0.0065295054 1.5231317e-07 8.1276075e-07 6.4838504e-07 -1.0042063e-06 -0.0065295054 0 3698000 -0.006529507 -0.006529507 1.5034915e-07 8.0608177e-07 6.4301351e-07 -9.9804782e-07 -0.006529507 0 3698100 -0.0065295086 -0.0065295086 1.4843055e-07 7.995349e-07 6.3774858e-07 -9.9199183e-07 -0.0065295086 0 3698200 -0.0065295102 -0.0065295102 1.4655604e-07 7.9311643e-07 6.3258726e-07 -9.8603556e-07 -0.0065295102 0 3698300 -0.0065295118 -0.0065295118 1.4472437e-07 7.8682278e-07 6.2752664e-07 -9.8017632e-07 -0.0065295118 0 3698400 -0.0065295134 -0.0065295134 1.4293432e-07 7.806505e-07 6.2256396e-07 -9.744115e-07 -0.0065295134 0 3698500 -0.006529515 -0.006529515 1.411847e-07 7.7459623e-07 6.176965e-07 -9.6873863e-07 -0.006529515 0 3698600 -0.0065295165 -0.0065295165 1.3947438e-07 7.6865675e-07 6.1292165e-07 -9.6315527e-07 -0.0065295165 0 3698700 -0.0065295181 -0.0065295181 1.3780224e-07 7.6282889e-07 6.0823687e-07 -9.5765905e-07 -0.0065295181 0 3698800 -0.0065295197 -0.0065295197 1.361672e-07 7.5710963e-07 6.0363971e-07 -9.5224774e-07 -0.0065295197 0 3698900 -0.0065295213 -0.0065295213 1.3456824e-07 7.5149604e-07 5.991278e-07 -9.4691911e-07 -0.0065295213 0 3699000 -0.0065295228 -0.0065295228 1.3300434e-07 7.4598524e-07 5.9469882e-07 -9.4167104e-07 -0.0065295228 0 3699100 -0.0065295244 -0.0065295244 1.3147454e-07 7.405745e-07 5.9035058e-07 -9.3650147e-07 -0.0065295244 0 3699200 -0.0065295259 -0.0065295259 1.2997787e-07 7.3526113e-07 5.8608089e-07 -9.3140842e-07 -0.0065295259 0 3699300 -0.0065295275 -0.0065295275 1.2851343e-07 7.3004255e-07 5.8188767e-07 -9.2638993e-07 -0.0065295275 0 3699400 -0.006529529 -0.006529529 1.2708032e-07 7.2491625e-07 5.777689e-07 -9.2144418e-07 -0.006529529 0 3699500 -0.0065295305 -0.0065295305 1.256777e-07 7.198798e-07 5.7372262e-07 -9.1656932e-07 -0.0065295305 0 3699600 -0.0065295321 -0.0065295321 1.2430471e-07 7.1493084e-07 5.6974692e-07 -9.1176362e-07 -0.0065295321 0 3699700 -0.0065295336 -0.0065295336 1.2296058e-07 7.1006712e-07 5.6583998e-07 -9.0702536e-07 -0.0065295336 0 3699800 -0.0065295351 -0.0065295351 1.2164449e-07 7.0528639e-07 5.62e-07 -9.0235293e-07 -0.0065295351 0 3699900 -0.0065295366 -0.0065295366 1.203557e-07 7.0058654e-07 5.5822526e-07 -8.977447e-07 -0.0065295366 0 3700000 -0.0065295381 -0.0065295381 1.1909346e-07 6.9596546e-07 5.5451406e-07 -8.9319915e-07 -0.0065295381 0 3700100 -0.0065295396 -0.0065295396 1.1785707e-07 6.9142118e-07 5.508648e-07 -8.8871476e-07 -0.0065295396 0 3700200 -0.0065295411 -0.0065295411 1.1664585e-07 6.8695173e-07 5.4727592e-07 -8.8429009e-07 -0.0065295411 0 3700300 -0.0065295426 -0.0065295426 1.1545911e-07 6.8255522e-07 5.4374587e-07 -8.7992375e-07 -0.0065295426 0 3700400 -0.0065295441 -0.0065295441 1.142962e-07 6.782298e-07 5.4027315e-07 -8.7561435e-07 -0.0065295441 0 3700500 -0.0065295456 -0.0065295456 1.1315651e-07 6.7397373e-07 5.3685638e-07 -8.7136058e-07 -0.0065295456 0 3700600 -0.0065295471 -0.0065295471 1.1203941e-07 6.6978527e-07 5.3349413e-07 -8.6716116e-07 -0.0065295471 0 3700700 -0.0065295485 -0.0065295485 1.1094432e-07 6.6566273e-07 5.3018504e-07 -8.6301483e-07 -0.0065295485 0 3700800 -0.00652955 -0.00652955 1.0987065e-07 6.6160451e-07 5.2692784e-07 -8.5892039e-07 -0.00652955 0 3700900 -0.0065295515 -0.0065295515 1.0881786e-07 6.5760902e-07 5.2372123e-07 -8.5487668e-07 -0.0065295515 0 3701000 -0.0065295529 -0.0065295529 1.0778539e-07 6.5367475e-07 5.2056399e-07 -8.5088257e-07 -0.0065295529 0 3701100 -0.0065295544 -0.0065295544 1.0677274e-07 6.4980021e-07 5.1745492e-07 -8.4693692e-07 -0.0065295544 0 3701200 -0.0065295558 -0.0065295558 1.0577938e-07 6.4598397e-07 5.1439286e-07 -8.4303868e-07 -0.0065295558 0 3701300 -0.0065295573 -0.0065295573 1.0480483e-07 6.4222462e-07 5.1137668e-07 -8.3918682e-07 -0.0065295573 0 3701400 -0.0065295587 -0.0065295587 1.038486e-07 6.3852082e-07 5.084053e-07 -8.3538031e-07 -0.0065295587 0 3701500 -0.0065295602 -0.0065295602 1.0291024e-07 6.3487127e-07 5.0547765e-07 -8.3161819e-07 -0.0065295602 0 3701600 -0.0065295616 -0.0065295616 1.0198929e-07 6.3127467e-07 5.025927e-07 -8.278995e-07 -0.0065295616 0 3701700 -0.006529563 -0.006529563 1.0108531e-07 6.2772979e-07 4.9974945e-07 -8.2422331e-07 -0.006529563 0 3701800 -0.0065295644 -0.0065295644 1.0019788e-07 6.2423544e-07 4.9694694e-07 -8.2058872e-07 -0.0065295644 0 3701900 -0.0065295659 -0.0065295659 9.9326584e-08 6.2079042e-07 4.9418422e-07 -8.1699489e-07 -0.0065295659 0 3702000 -0.0065295673 -0.0065295673 9.8471023e-08 6.1739363e-07 4.9146036e-07 -8.1344092e-07 -0.0065295673 0 3702100 -0.0065295687 -0.0065295687 9.763081e-08 6.1404396e-07 4.8877449e-07 -8.0992602e-07 -0.0065295687 0 3702200 -0.0065295701 -0.0065295701 9.6805569e-08 6.1074034e-07 4.8612576e-07 -8.0644939e-07 -0.0065295701 0 3702300 -0.0065295715 -0.0065295715 9.5994932e-08 6.0748172e-07 4.835133e-07 -8.0301022e-07 -0.0065295715 0 3702400 -0.0065295729 -0.0065295729 9.519853e-08 6.0426709e-07 4.8093631e-07 -7.9960781e-07 -0.0065295729 0 3702500 -0.0065295743 -0.0065295743 9.4416046e-08 6.0109551e-07 4.78394e-07 -7.9624137e-07 -0.0065295743 0 3702600 -0.0065295757 -0.0065295757 9.3647122e-08 5.9796597e-07 4.7588559e-07 -7.929102e-07 -0.0065295757 0 3702700 -0.0065295771 -0.0065295771 9.289144e-08 5.9487759e-07 4.7341035e-07 -7.8961362e-07 -0.0065295771 0 3702800 -0.0065295784 -0.0065295784 9.2148678e-08 5.9182945e-07 4.7096753e-07 -7.8635094e-07 -0.0065295784 0 3702900 -0.0065295798 -0.0065295798 9.1418534e-08 5.8882066e-07 4.6855644e-07 -7.831215e-07 -0.0065295798 0 3703000 -0.0065295812 -0.0065295812 9.07007e-08 5.8585038e-07 4.6617639e-07 -7.7992467e-07 -0.0065295812 0 3703100 -0.0065295826 -0.0065295826 8.9994894e-08 5.8291779e-07 4.638267e-07 -7.7675981e-07 -0.0065295826 0 3703200 -0.0065295839 -0.0065295839 8.9300842e-08 5.800221e-07 4.6150675e-07 -7.7362633e-07 -0.0065295839 0 3703300 -0.0065295853 -0.0065295853 8.8618247e-08 5.771625e-07 4.5921588e-07 -7.7052363e-07 -0.0065295853 0 3703400 -0.0065295866 -0.0065295866 8.7946863e-08 5.7433823e-07 4.5695349e-07 -7.6745113e-07 -0.0065295866 0 3703500 -0.006529588 -0.006529588 8.7286411e-08 5.7154856e-07 4.5471896e-07 -7.6440828e-07 -0.006529588 0 3703600 -0.0065295893 -0.0065295893 8.6636664e-08 5.6879277e-07 4.5251174e-07 -7.6139452e-07 -0.0065295893 0 3703700 -0.0065295907 -0.0065295907 8.5997363e-08 5.6607018e-07 4.5033126e-07 -7.5840935e-07 -0.0065295907 0 3703800 -0.006529592 -0.006529592 8.5368264e-08 5.6338007e-07 4.4817695e-07 -7.5545222e-07 -0.006529592 0 3703900 -0.0065295934 -0.0065295934 8.4749145e-08 5.6072179e-07 4.4604829e-07 -7.5252264e-07 -0.0065295934 0 3704000 -0.0065295947 -0.0065295947 8.4139776e-08 5.580947e-07 4.4394475e-07 -7.4962012e-07 -0.0065295947 0 3704100 -0.006529596 -0.006529596 8.3539933e-08 5.5549817e-07 4.4186582e-07 -7.4674419e-07 -0.006529596 0 3704200 -0.0065295973 -0.0065295973 8.2949417e-08 5.5293159e-07 4.3981102e-07 -7.4389436e-07 -0.0065295973 0 3704300 -0.0065295987 -0.0065295987 8.2368014e-08 5.5039436e-07 4.3777986e-07 -7.4107018e-07 -0.0065295987 0 3704400 -0.0065296 -0.0065296 8.1795515e-08 5.478859e-07 4.3577188e-07 -7.3827123e-07 -0.0065296 0 3704500 -0.0065296013 -0.0065296013 8.1231733e-08 5.4540565e-07 4.337866e-07 -7.3549706e-07 -0.0065296013 0 3704600 -0.0065296026 -0.0065296026 8.0676467e-08 5.4295305e-07 4.318236e-07 -7.3274725e-07 -0.0065296026 0 3704700 -0.0065296039 -0.0065296039 8.0129547e-08 5.4052758e-07 4.2988244e-07 -7.3002139e-07 -0.0065296039 0 3704800 -0.0065296052 -0.0065296052 7.9590774e-08 5.3812871e-07 4.279627e-07 -7.2731909e-07 -0.0065296052 0 3704900 -0.0065296065 -0.0065296065 7.9059994e-08 5.3575593e-07 4.2606398e-07 -7.2463994e-07 -0.0065296065 0 3705000 -0.0065296078 -0.0065296078 7.8537013e-08 5.3340874e-07 4.2418586e-07 -7.2198357e-07 -0.0065296078 0 3705100 -0.0065296091 -0.0065296091 7.802168e-08 5.3108668e-07 4.2232796e-07 -7.193496e-07 -0.0065296091 0 3705200 -0.0065296104 -0.0065296104 7.7513824e-08 5.2878925e-07 4.2048991e-07 -7.1673769e-07 -0.0065296104 0 3705300 -0.0065296117 -0.0065296117 7.701329e-08 5.2651601e-07 4.1867132e-07 -7.1414746e-07 -0.0065296117 0 3705400 -0.0065296129 -0.0065296129 7.6519917e-08 5.242665e-07 4.1687182e-07 -7.1157857e-07 -0.0065296129 0 3705500 -0.0065296142 -0.0065296142 7.603357e-08 5.220403e-07 4.150911e-07 -7.0903069e-07 -0.0065296142 0 3705600 -0.0065296155 -0.0065296155 7.5554083e-08 5.1983695e-07 4.1332878e-07 -7.0650348e-07 -0.0065296155 0 3705700 -0.0065296168 -0.0065296168 7.5081333e-08 5.1765608e-07 4.1158455e-07 -7.0399663e-07 -0.0065296168 0 3705800 -0.006529618 -0.006529618 7.4615172e-08 5.1549728e-07 4.0985806e-07 -7.0150982e-07 -0.006529618 0 3705900 -0.0065296193 -0.0065296193 7.4155465e-08 5.1336012e-07 4.0814901e-07 -6.9904274e-07 -0.0065296193 0 3706000 -0.0065296205 -0.0065296205 7.3702085e-08 5.1124426e-07 4.0645709e-07 -6.9659509e-07 -0.0065296205 0 3706100 -0.0065296218 -0.0065296218 7.3254895e-08 5.0914928e-07 4.0478197e-07 -6.9416657e-07 -0.0065296218 0 3706200 -0.006529623 -0.006529623 7.2813776e-08 5.0707485e-07 4.031234e-07 -6.9175692e-07 -0.006529623 0 3706300 -0.0065296243 -0.0065296243 7.2378602e-08 5.050206e-07 4.0148105e-07 -6.8936584e-07 -0.0065296243 0 3706400 -0.0065296255 -0.0065296255 7.1949261e-08 5.0298616e-07 3.9985465e-07 -6.8699304e-07 -0.0065296255 0 3706500 -0.0065296268 -0.0065296268 7.1525637e-08 5.0097124e-07 3.9824396e-07 -6.8463828e-07 -0.0065296268 0 3706600 -0.006529628 -0.006529628 7.1107612e-08 4.9897547e-07 3.9664866e-07 -6.8230129e-07 -0.006529628 0 3706700 -0.0065296293 -0.0065296293 7.0695072e-08 4.9699852e-07 3.950685e-07 -6.7998181e-07 -0.0065296293 0 3706771 -0.0065296301 -0.0065296301 7.040545e-08 4.9560616e-07 3.9395566e-07 -6.7834547e-07 -0.0065296301 0 Loop time of 43.9568 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652948675525 -0.00652963011202 -0.00652963012432 Force two-norm initial, final = 4.12934e-06 3.50674e-06 Force max component initial, final = 7.54127e-07 6.12947e-07 Final line search alpha, max atom move = 1 6.12947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.531 | 39.531 | 39.531 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1421 | 1.1421 | 1.1421 | 0.0 | 2.60 Output | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 0.01 Modify | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.12 Other | | 3.229 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3706771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3706771 -0.0065301651 -0.0065301651 -0.00081205537 0.00040532577 -5.0370508e-05 -0.0027911214 -0.0065301651 0 3706800 -0.0065301658 -0.0065301658 -1.3749868e-05 0.00012950587 4.7762132e-05 -0.00021851761 -0.0065301658 0 3706900 -0.0065301671 -0.0065301671 -4.9476576e-07 -7.55688e-07 -8.306724e-07 1.0206313e-07 -0.0065301671 0 3707000 -0.0065301684 -0.0065301684 -4.7856877e-07 -8.7211354e-07 -7.2980933e-07 1.6621656e-07 -0.0065301684 0 3707100 -0.0065301696 -0.0065301696 -4.6317891e-07 -8.3741743e-07 -7.0045213e-07 1.4833283e-07 -0.0065301696 0 3707200 -0.0065301708 -0.0065301708 -4.4830943e-07 -8.0351724e-07 -6.7231559e-07 1.3090454e-07 -0.0065301708 0 3707300 -0.0065301721 -0.0065301721 -4.3394073e-07 -7.7069834e-07 -6.450792e-07 1.1395533e-07 -0.0065301721 0 3707400 -0.0065301733 -0.0065301733 -4.2005415e-07 -7.3892606e-07 -6.1871246e-07 9.7476086e-08 -0.0065301733 0 3707500 -0.0065301745 -0.0065301745 -4.0663173e-07 -7.081661e-07 -5.9318676e-07 8.1457656e-08 -0.0065301745 0 3707600 -0.0065301757 -0.0065301757 -3.9365634e-07 -6.7838529e-07 -5.6847444e-07 6.5890725e-08 -0.0065301757 0 3707700 -0.0065301769 -0.0065301769 -3.8111151e-07 -6.495516e-07 -5.445488e-07 5.0765871e-08 -0.0065301769 0 3707800 -0.0065301781 -0.0065301781 -3.6898147e-07 -6.2163405e-07 -5.21384e-07 3.6073652e-08 -0.0065301781 0 3707900 -0.0065301792 -0.0065301792 -3.5725107e-07 -5.9460271e-07 -4.9895512e-07 2.1804619e-08 -0.0065301792 0 3708000 -0.0065301804 -0.0065301804 -3.4590581e-07 -5.6842866e-07 -4.7723806e-07 7.9492839e-09 -0.0065301804 0 3708100 -0.0065301816 -0.0065301816 -3.3493176e-07 -5.4308394e-07 -4.5620954e-07 -5.5018125e-09 -0.0065301816 0 3708200 -0.0065301827 -0.0065301827 -3.2431556e-07 -5.1854154e-07 -4.3584707e-07 -1.8558064e-08 -0.0065301827 0 3708300 -0.0065301838 -0.0065301838 -3.1404435e-07 -4.9477534e-07 -4.161289e-07 -3.1228816e-08 -0.0065301838 0 3708400 -0.006530185 -0.006530185 -3.0410583e-07 -4.7176011e-07 -3.9703403e-07 -4.3523357e-08 -0.006530185 0 3708500 -0.0065301861 -0.0065301861 -2.9448817e-07 -4.4947146e-07 -3.7854217e-07 -5.5450859e-08 -0.0065301861 0 3708600 -0.0065301872 -0.0065301872 -2.8517999e-07 -4.2788583e-07 -3.6063371e-07 -6.7020428e-08 -0.0065301872 0 3708700 -0.0065301883 -0.0065301883 -2.7617038e-07 -4.0698041e-07 -3.4328969e-07 -7.824104e-08 -0.0065301883 0 3708800 -0.0065301894 -0.0065301894 -2.6744883e-07 -3.8673318e-07 -3.2649179e-07 -8.9121525e-08 -0.0065301894 0 3708900 -0.0065301905 -0.0065301905 -2.5900525e-07 -3.6712284e-07 -3.1022228e-07 -9.9670633e-08 -0.0065301905 0 3709000 -0.0065301916 -0.0065301916 -2.5082996e-07 -3.4812883e-07 -2.944641e-07 -1.0989696e-07 -0.0065301916 0 3709100 -0.0065301927 -0.0065301927 -2.4291362e-07 -3.2973123e-07 -2.7920066e-07 -1.1980896e-07 -0.0065301927 0 3709200 -0.0065301938 -0.0065301938 -2.3524727e-07 -3.1191084e-07 -2.6441603e-07 -1.2941493e-07 -0.0065301938 0 3709300 -0.0065301949 -0.0065301949 -2.2782226e-07 -2.9464903e-07 -2.5009473e-07 -1.3872301e-07 -0.0065301949 0 3709400 -0.0065301959 -0.0065301959 -2.2063032e-07 -2.7792788e-07 -2.3622184e-07 -1.4774123e-07 -0.0065301959 0 3709500 -0.006530197 -0.006530197 -2.1366343e-07 -2.6172997e-07 -2.227829e-07 -1.5647743e-07 -0.006530197 0 3709600 -0.0065301981 -0.0065301981 -2.0691392e-07 -2.4603851e-07 -2.0976397e-07 -1.6493928e-07 -0.0065301981 0 3709700 -0.0065301991 -0.0065301991 -2.003744e-07 -2.3083728e-07 -1.9715158e-07 -1.7313434e-07 -0.0065301991 0 3709800 -0.0065302002 -0.0065302002 -1.9403772e-07 -2.1611055e-07 -1.8493267e-07 -1.8106993e-07 -0.0065302002 0 3709900 -0.0065302012 -0.0065302012 -1.8789702e-07 -2.0184315e-07 -1.7309463e-07 -1.8875329e-07 -0.0065302012 0 3710000 -0.0065302023 -0.0065302023 -1.8194573e-07 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-8.1431227e-08 -7.3171354e-08 -2.53184e-07 -0.0065302115 0 3711000 -0.0065302126 -0.0065302126 -1.315569e-07 -7.1346889e-08 -6.4801222e-08 -2.5852259e-07 -0.0065302126 0 3711100 -0.0065302136 -0.0065302136 -1.273157e-07 -6.157445e-08 -5.6689609e-08 -2.6368306e-07 -0.0065302136 0 3711200 -0.0065302146 -0.0065302146 -1.2320104e-07 -5.2104088e-08 -4.882839e-08 -2.6867063e-07 -0.0065302146 0 3711300 -0.0065302156 -0.0065302156 -1.1920879e-07 -4.292632e-08 -4.1209683e-08 -2.7349037e-07 -0.0065302156 0 3711400 -0.0065302166 -0.0065302166 -1.15335e-07 -3.403194e-08 -3.3825861e-08 -2.7814721e-07 -0.0065302166 0 3711500 -0.0065302176 -0.0065302176 -1.1157584e-07 -2.5412067e-08 -2.6669568e-08 -2.826459e-07 -0.0065302176 0 3711600 -0.0065302186 -0.0065302186 -1.0792764e-07 -1.7058107e-08 -1.9733666e-08 -2.8699114e-07 -0.0065302186 0 3711700 -0.0065302195 -0.0065302195 -1.0438683e-07 -8.9617605e-09 -1.3011272e-08 -2.9118746e-07 -0.0065302195 0 3711800 -0.0065302205 -0.0065302205 -1.0094997e-07 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-3.7341181e-07 -0.0065302544 0 3715500 -0.0065302552 -0.0065302552 -2.3965034e-08 1.6815812e-07 1.3424835e-07 -3.7430157e-07 -0.0065302552 0 3715600 -0.0065302561 -0.0065302561 -2.2794053e-08 1.7053419e-07 1.3622965e-07 -3.75146e-07 -0.0065302561 0 3715700 -0.006530257 -0.006530257 -2.165422e-08 1.7283513e-07 1.3814866e-07 -3.7594645e-07 -0.006530257 0 3715800 -0.0065302579 -0.0065302579 -2.0544632e-08 1.7506314e-07 1.4000723e-07 -3.7670427e-07 -0.0065302579 0 3715900 -0.0065302588 -0.0065302588 -1.9464419e-08 1.7722039e-07 1.4180711e-07 -3.7742075e-07 -0.0065302588 0 3716000 -0.0065302597 -0.0065302597 -1.8412729e-08 1.7930892e-07 1.4355001e-07 -3.7809712e-07 -0.0065302597 0 3716100 -0.0065302606 -0.0065302606 -1.738875e-08 1.8133075e-07 1.452376e-07 -3.787346e-07 -0.0065302606 0 3716200 -0.0065302615 -0.0065302615 -1.6391683e-08 1.8328781e-07 1.4687149e-07 -3.7933435e-07 -0.0065302615 0 3716300 -0.0065302624 -0.0065302624 -1.5420761e-08 1.8518201e-07 1.4845325e-07 -3.7989754e-07 -0.0065302624 0 3716400 -0.0065302632 -0.0065302632 -1.4475228e-08 1.8701516e-07 1.4998439e-07 -3.8042524e-07 -0.0065302632 0 3716500 -0.0065302641 -0.0065302641 -1.3554374e-08 1.8878904e-07 1.5146637e-07 -3.8091854e-07 -0.0065302641 0 3716600 -0.006530265 -0.006530265 -1.2657501e-08 1.9050535e-07 1.5290062e-07 -3.8137847e-07 -0.006530265 0 3716700 -0.0065302659 -0.0065302659 -1.1783919e-08 1.9216578e-07 1.5428852e-07 -3.8180606e-07 -0.0065302659 0 3716771 -0.0065302665 -0.0065302665 -1.1177457e-08 1.9331163e-07 1.5524652e-07 -3.8209052e-07 -0.0065302665 0 Loop time of 43.8913 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653016509476 -0.00653026647765 -0.00653026648637 Force two-norm initial, final = 8.29652e-06 2.95224e-06 Force max component initial, final = 7.39793e-06 5.23881e-07 Final line search alpha, max atom move = 1 5.23881e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.592 | 39.592 | 39.592 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.07 | 1.07 | 1.07 | 0.0 | 2.44 Output | 0.0035012 | 0.0035012 | 0.0035012 | 0.0 | 0.01 Modify | 0.047631 | 0.047631 | 0.047631 | 0.0 | 0.11 Other | | 3.178 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3716771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3716771 -0.0065310114 -0.0065310114 -0.0011434266 0.0012050485 0.00022551905 -0.0048608474 -0.0065310114 0 3716800 -0.006531013 -0.006531013 -2.0064614e-05 0.00026094619 8.4260534e-05 -0.00040540057 -0.006531013 0 3716900 -0.0065310145 -0.0065310145 -1.1311029e-06 -1.973825e-06 -2.1727172e-06 7.5323359e-07 -0.0065310145 0 3717000 -0.006531016 -0.006531016 -1.0969883e-06 -2.2278385e-06 -1.949017e-06 8.8589058e-07 -0.006531016 0 3717100 -0.0065310174 -0.0065310174 -1.0645053e-06 -2.1631143e-06 -1.8911861e-06 8.607844e-07 -0.0065310174 0 3717200 -0.0065310188 -0.0065310188 -1.0331353e-06 -2.0996348e-06 -1.8356989e-06 8.3592776e-07 -0.0065310188 0 3717300 -0.0065310202 -0.0065310202 -1.002834e-06 -2.0380384e-06 -1.7818667e-06 8.1140293e-07 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3726400 -0.0065310929 -0.0065310929 -1.0232988e-07 -9.0034317e-08 -8.1742165e-08 -1.3521316e-07 -0.0065310929 0 3726500 -0.0065310935 -0.0065310935 -1.0011806e-07 -8.5149418e-08 -7.7480826e-08 -1.3772393e-07 -0.0065310935 0 3726600 -0.0065310942 -0.0065310942 -9.7957737e-08 -8.0382962e-08 -7.3322726e-08 -1.4016752e-07 -0.0065310942 0 3726700 -0.0065310948 -0.0065310948 -9.5847521e-08 -7.5731761e-08 -6.926509e-08 -1.4254571e-07 -0.0065310948 0 3726771 -0.0065310952 -0.0065310952 -9.4378946e-08 -7.2497679e-08 -6.644368e-08 -1.4419548e-07 -0.0065310952 0 Loop time of 43.7342 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653101142937 -0.00653109521596 -0.00653109522212 Force two-norm initial, final = 1.38679e-05 2.48052e-06 Force max component initial, final = 1.2883e-05 4.324e-07 Final line search alpha, max atom move = 1 4.324e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.318 | 39.318 | 39.318 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1755 | 1.1755 | 1.1755 | 0.0 | 2.69 Output | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.01 Modify | 0.088484 | 0.088484 | 0.088484 | 0.0 | 0.20 Other | | 3.149 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3726771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3726771 -0.0065328197 -0.0065328197 -0.002610943 0.00084272896 -0.00034303098 -0.0083325269 -0.0065328197 0 3726800 -0.0065328233 -0.0065328233 -4.4222335e-05 0.00036179876 0.00014619417 -0.00064065993 -0.0065328233 0 3726900 -0.0065328259 -0.0065328259 -1.9044845e-06 -3.1951083e-06 -3.5875515e-06 1.0692064e-06 -0.0065328259 0 3727000 -0.0065328284 -0.0065328284 -1.8492311e-06 -3.5240864e-06 -3.3238588e-06 1.300252e-06 -0.0065328284 0 3727100 -0.0065328307 -0.0065328307 -1.7965882e-06 -3.4341471e-06 -3.2373476e-06 1.2817301e-06 -0.0065328307 0 3727200 -0.006532833 -0.006532833 -1.7457646e-06 -3.345863e-06 -3.1540044e-06 1.2625736e-06 -0.006532833 0 3727300 -0.0065328351 -0.0065328351 -1.6966857e-06 -3.2600334e-06 -3.072989e-06 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-0.0065329113 0 3736400 -0.0065329117 -0.0065329117 -2.2164634e-07 -3.9181849e-07 -3.6937563e-07 9.625511e-08 -0.0065329117 0 3736500 -0.0065329122 -0.0065329122 -2.1778915e-07 -3.8364675e-07 -3.6168539e-07 9.1964697e-08 -0.0065329122 0 3736600 -0.0065329126 -0.0065329126 -2.1401669e-07 -3.7565415e-07 -3.5416387e-07 8.7767971e-08 -0.0065329126 0 3736700 -0.0065329131 -0.0065329131 -2.1032674e-07 -3.6783616e-07 -3.468068e-07 8.3662721e-08 -0.0065329131 0 3736771 -0.0065329134 -0.0065329134 -2.0775578e-07 -3.6238891e-07 -3.4168077e-07 8.0802348e-08 -0.0065329134 0 Loop time of 43.7753 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065328196808 -0.00653291339032 -0.00653291339481 Force two-norm initial, final = 2.28061e-05 2.11858e-06 Force max component initial, final = 2.2082e-05 3.72077e-07 Final line search alpha, max atom move = 1 3.72077e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.13 | 39.13 | 39.13 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.306 | 1.306 | 1.306 | 0.0 | 2.98 Output | 0.019819 | 0.019819 | 0.019819 | 0.0 | 0.05 Modify | 0.0518 | 0.0518 | 0.0518 | 0.0 | 0.12 Other | | 3.268 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3736771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3736771 -0.006535248 -0.006535248 -0.0035192219 0.001179455 -0.00042128432 -0.011315836 -0.006535248 0 3736800 -0.0065352545 -0.0065352545 -5.9557795e-05 0.00049625754 0.00020187246 -0.00087680339 -0.0065352545 0 3736900 -0.0065352587 -0.0065352587 -2.6229451e-06 -3.8696337e-06 -4.9291567e-06 9.2995507e-07 -0.0065352587 0 3737000 -0.0065352627 -0.0065352627 -2.5490494e-06 -4.3482029e-06 -4.5783765e-06 1.2794312e-06 -0.0065352627 0 3737100 -0.0065352665 -0.0065352665 -2.478614e-06 -4.2465142e-06 -4.4689887e-06 1.2796608e-06 -0.0065352665 0 3737200 -0.0065352702 -0.0065352702 -2.4106158e-06 -4.1463266e-06 -4.3635114e-06 1.2779907e-06 -0.0065352702 0 3737300 -0.0065352737 -0.0065352737 -2.3449532e-06 -4.048773e-06 -4.2608076e-06 1.2747209e-06 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-0.0065353781 -0.0065353781 -3.5050341e-07 -6.4387764e-07 -6.751799e-07 2.6754731e-07 -0.0065353781 0 3746500 -0.0065353785 -0.0065353785 -3.4504109e-07 -6.3332789e-07 -6.6408651e-07 2.6229113e-07 -0.0065353785 0 3746600 -0.0065353789 -0.0065353789 -3.396938e-07 -6.229961e-07 -6.5322273e-07 2.5713743e-07 -0.0065353789 0 3746700 -0.0065353794 -0.0065353794 -3.3445859e-07 -6.1287689e-07 -6.4258292e-07 2.5208404e-07 -0.0065353794 0 3746771 -0.0065353797 -0.0065353797 -3.3080806e-07 -6.0581845e-07 -6.3516161e-07 2.4855589e-07 -0.0065353797 0 Loop time of 43.7143 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653524795338 -0.00653537965522 -0.0065353796594 Force two-norm initial, final = 3.08763e-05 2.04559e-06 Force max component initial, final = 2.99817e-05 3.08964e-07 Final line search alpha, max atom move = 1 3.08964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.616 | 39.616 | 39.616 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0015 | 1.0015 | 1.0015 | 0.0 | 2.29 Output | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.10 Modify | 0.12939 | 0.12939 | 0.12939 | 0.0 | 0.30 Other | | 2.924 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3746771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3746771 -0.0065379524 -0.0065379524 -0.0038588108 0.0016177037 -0.00030097582 -0.01289316 -0.0065379524 0 3746800 -0.0065379612 -0.0065379612 -6.5606338e-05 0.00058918507 0.00023184071 -0.0010178448 -0.0065379612 0 3746900 -0.0065379674 -0.0065379674 -3.2282967e-06 -4.0359221e-06 -6.1198632e-06 4.7089521e-07 -0.0065379674 0 3747000 -0.0065379733 -0.0065379733 -3.1386871e-06 -4.6390906e-06 -5.6902412e-06 9.1327066e-07 -0.0065379733 0 3747100 -0.0065379789 -0.0065379789 -3.053212e-06 -4.5366579e-06 -5.5620935e-06 9.3911529e-07 -0.0065379789 0 3747200 -0.0065379843 -0.0065379843 -2.9707177e-06 -4.4353815e-06 -5.4384242e-06 9.6165269e-07 -0.0065379843 0 3747300 -0.0065379895 -0.0065379895 -2.8910781e-06 -4.3366727e-06 -5.317853e-06 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-0.0065381339 0 3755500 -0.0065381345 -0.0065381345 -5.3564492e-07 -9.0621995e-07 -1.1078199e-06 4.0710509e-07 -0.0065381345 0 3755600 -0.0065381351 -0.0065381351 -5.2741365e-07 -8.9229486e-07 -1.0907117e-06 4.0076565e-07 -0.0065381351 0 3755700 -0.0065381357 -0.0065381357 -5.1935874e-07 -8.7865726e-07 -1.0739577e-06 3.9453872e-07 -0.0065381357 0 3755800 -0.0065381363 -0.0065381363 -5.1147557e-07 -8.6530013e-07 -1.0575491e-06 3.8842256e-07 -0.0065381363 0 3755900 -0.0065381369 -0.0065381369 -5.0375968e-07 -8.5221671e-07 -1.0414778e-06 3.8241542e-07 -0.0065381369 0 3756000 -0.0065381375 -0.0065381375 -4.9620671e-07 -8.3940035e-07 -1.0257353e-06 3.7651554e-07 -0.0065381375 0 3756100 -0.0065381381 -0.0065381381 -4.8881244e-07 -8.2684461e-07 -1.0103139e-06 3.707212e-07 -0.0065381381 0 3756200 -0.0065381386 -0.0065381386 -4.815728e-07 -8.1454321e-07 -9.9520581e-07 3.6503063e-07 -0.0065381386 0 3756300 -0.0065381392 -0.0065381392 -4.7448378e-07 -8.0249001e-07 -9.8040344e-07 3.5944211e-07 -0.0065381392 0 3756400 -0.0065381398 -0.0065381398 -4.6754155e-07 -7.9067908e-07 -9.6589947e-07 3.539539e-07 -0.0065381398 0 3756500 -0.0065381403 -0.0065381403 -4.6074236e-07 -7.7910459e-07 -9.5168674e-07 3.4856426e-07 -0.0065381403 0 3756600 -0.0065381408 -0.0065381408 -4.5408258e-07 -7.6776091e-07 -9.3775831e-07 3.4327146e-07 -0.0065381408 0 3756700 -0.0065381414 -0.0065381414 -4.4755869e-07 -7.5664253e-07 -9.2410737e-07 3.3807383e-07 -0.0065381414 0 3756771 -0.0065381417 -0.0065381417 -4.4300734e-07 -7.4888231e-07 -9.1458003e-07 3.3444033e-07 -0.0065381417 0 Loop time of 43.8057 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653795241526 -0.00653814172845 -0.00653814173368 Force two-norm initial, final = 3.53387e-05 2.2848e-06 Force max component initial, final = 3.41509e-05 4.54568e-07 Final line search alpha, max atom move = 1 4.54568e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.607 | 39.607 | 39.607 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0357 | 1.0357 | 1.0357 | 0.0 | 2.36 Output | 0.072827 | 0.072827 | 0.072827 | 0.0 | 0.17 Modify | 0.031215 | 0.031215 | 0.031215 | 0.0 | 0.07 Other | | 3.059 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3756771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3756771 -0.0065411266 -0.0065411266 -0.0044381062 0.0017563893 -0.00029760789 -0.0147731 -0.0065411266 0 3756800 -0.0065411383 -0.0065411383 -7.5209563e-05 0.00066758181 0.00027812277 -0.0011713333 -0.0065411383 0 3756900 -0.0065411469 -0.0065411469 -3.7671038e-06 -3.7788862e-06 -7.2354468e-06 -2.8697832e-07 -0.0065411469 0 3757000 -0.0065411551 -0.0065411551 -3.6640242e-06 -4.4790842e-06 -6.7732462e-06 2.6025777e-07 -0.0065411551 0 3757100 -0.0065411629 -0.0065411629 -3.56565e-06 -4.3848674e-06 -6.6289944e-06 3.169118e-07 -0.0065411629 0 3757200 -0.0065411704 -0.0065411704 -3.4707212e-06 -4.2913754e-06 -6.4895695e-06 3.6878123e-07 -0.0065411704 0 3757300 -0.0065411776 -0.0065411776 -3.3790912e-06 -4.2001942e-06 -6.3534638e-06 4.1638447e-07 -0.0065411776 0 3757400 -0.0065411845 -0.0065411845 -3.2906211e-06 -4.1112656e-06 -6.2205916e-06 4.5999385e-07 -0.0065411845 0 3757500 -0.0065411912 -0.0065411912 -3.205179e-06 -4.0245289e-06 -6.0908734e-06 4.9986526e-07 -0.0065411912 0 3757600 -0.0065411976 -0.0065411976 -3.1226393e-06 -3.9399254e-06 -5.9642317e-06 5.3623923e-07 -0.0065411976 0 3757700 -0.0065412038 -0.0065412038 -3.0428824e-06 -3.8573981e-06 -5.8405911e-06 5.6934189e-07 -0.0065412038 0 3757800 -0.0065412098 -0.0065412098 -2.9657946e-06 -3.7768916e-06 -5.7198781e-06 5.9938581e-07 -0.0065412098 0 3757900 -0.0065412155 -0.0065412155 -2.8912675e-06 -3.6983524e-06 -5.6020209e-06 6.2657078e-07 -0.0065412155 0 3758000 -0.006541221 -0.006541221 -2.8191978e-06 -3.6217284e-06 -5.4869496e-06 6.5108456e-07 -0.006541221 0 3758100 -0.0065412263 -0.0065412263 -2.7494872e-06 -3.5469692e-06 -5.374596e-06 6.7310357e-07 -0.0065412263 0 3758200 -0.0065412315 -0.0065412315 -2.6820418e-06 -3.4740256e-06 -5.2648936e-06 6.9279366e-07 -0.0065412315 0 3758300 -0.0065412364 -0.0065412364 -2.6167723e-06 -3.40285e-06 -5.1577775e-06 7.1031062e-07 -0.0065412364 0 3758400 -0.0065412412 -0.0065412412 -2.5535933e-06 -3.3333962e-06 -5.0531844e-06 7.2580078e-07 -0.0065412412 0 3758500 -0.0065412458 -0.0065412458 -2.4924234e-06 -3.2656192e-06 -4.9510527e-06 7.3940165e-07 -0.0065412458 0 3758600 -0.0065412503 -0.0065412503 -2.433185e-06 -3.1994753e-06 -4.8513222e-06 7.5124235e-07 -0.0065412503 0 3758700 -0.0065412546 -0.0065412546 -2.375804e-06 -3.1349222e-06 -4.753934e-06 7.6144416e-07 -0.0065412546 0 3758800 -0.0065412587 -0.0065412587 -2.3202095e-06 -3.0719186e-06 -4.658831e-06 7.7012096e-07 -0.0065412587 0 3758900 -0.0065412628 -0.0065412628 -2.2663339e-06 -3.0104243e-06 -4.5659571e-06 7.7737967e-07 -0.0065412628 0 3759000 -0.0065412667 -0.0065412667 -2.2141126e-06 -2.9504003e-06 -4.475258e-06 7.8332065e-07 -0.0065412667 0 3759100 -0.0065412705 -0.0065412705 -2.1634837e-06 -2.8918089e-06 -4.3866803e-06 7.8803808e-07 -0.0065412705 0 3759200 -0.0065412741 -0.0065412741 -2.1143882e-06 -2.8346129e-06 -4.3001722e-06 7.916204e-07 -0.0065412741 0 3759300 -0.0065412777 -0.0065412777 -2.0667697e-06 -2.7787767e-06 -4.215683e-06 7.9415051e-07 -0.0065412777 0 3759400 -0.0065412811 -0.0065412811 -2.0205741e-06 -2.7242653e-06 -4.1331632e-06 7.9570624e-07 -0.0065412811 0 3759500 -0.0065412844 -0.0065412844 -1.9757497e-06 -2.6710448e-06 -4.0525648e-06 7.9636054e-07 -0.0065412844 0 3759600 -0.0065412877 -0.0065412877 -1.9322469e-06 -2.619082e-06 -3.9738405e-06 7.9618183e-07 -0.0065412877 0 3759700 -0.0065412908 -0.0065412908 -1.8900184e-06 -2.568345e-06 -3.8969446e-06 7.9523425e-07 -0.0065412908 0 3759800 -0.0065412938 -0.0065412938 -1.8490189e-06 -2.5188024e-06 -3.8218321e-06 7.9357791e-07 -0.0065412938 0 3759900 -0.0065412968 -0.0065412968 -1.8092047e-06 -2.4704237e-06 -3.7484595e-06 7.9126914e-07 -0.0065412968 0 3760000 -0.0065412997 -0.0065412997 -1.7705343e-06 -2.4231794e-06 -3.6767841e-06 7.8836071e-07 -0.0065412997 0 3760100 -0.0065413025 -0.0065413025 -1.7329677e-06 -2.3770407e-06 -3.6067643e-06 7.8490202e-07 -0.0065413025 0 3760200 -0.0065413052 -0.0065413052 -1.6964665e-06 -2.3319793e-06 -3.5383595e-06 7.8093933e-07 -0.0065413052 0 3760300 -0.0065413078 -0.0065413078 -1.6609941e-06 -2.2879681e-06 -3.4715301e-06 7.7651593e-07 -0.0065413078 0 3760400 -0.0065413104 -0.0065413104 -1.6265152e-06 -2.2449804e-06 -3.4062376e-06 7.7167232e-07 -0.0065413104 0 3760500 -0.0065413129 -0.0065413129 -1.592996e-06 -2.2029903e-06 -3.3424441e-06 7.6644638e-07 -0.0065413129 0 3760600 -0.0065413153 -0.0065413153 -1.560404e-06 -2.1619726e-06 -3.2801131e-06 7.6087354e-07 -0.0065413153 0 3760700 -0.0065413177 -0.0065413177 -1.5287081e-06 -2.1219027e-06 -3.2192085e-06 7.5498689e-07 -0.0065413177 0 3760800 -0.00654132 -0.00654132 -1.4978783e-06 -2.0827568e-06 -3.1596954e-06 7.4881735e-07 -0.00654132 0 3760900 -0.0065413223 -0.0065413223 -1.4678858e-06 -2.0445115e-06 -3.1015398e-06 7.4239378e-07 -0.0065413223 0 3761000 -0.0065413245 -0.0065413245 -1.4387031e-06 -2.0071442e-06 -3.0447083e-06 7.3574313e-07 -0.0065413245 0 3761100 -0.0065413266 -0.0065413266 -1.4103035e-06 -1.9706328e-06 -2.9891684e-06 7.2889053e-07 -0.0065413266 0 3761200 -0.0065413287 -0.0065413287 -1.3826616e-06 -1.9349558e-06 -2.9348885e-06 7.2185943e-07 -0.0065413287 0 3761300 -0.0065413307 -0.0065413307 -1.3557528e-06 -1.9000922e-06 -2.8818378e-06 7.1467166e-07 -0.0065413307 0 3761400 -0.0065413327 -0.0065413327 -1.3295534e-06 -1.8660218e-06 -2.829986e-06 7.0734754e-07 -0.0065413327 0 3761500 -0.0065413347 -0.0065413347 -1.3040408e-06 -1.8327245e-06 -2.7793038e-06 6.9990602e-07 -0.0065413347 0 3761600 -0.0065413366 -0.0065413366 -1.279193e-06 -1.8001812e-06 -2.7297625e-06 6.9236469e-07 -0.0065413366 0 3761700 -0.0065413384 -0.0065413384 -1.2549891e-06 -1.7683728e-06 -2.6813343e-06 6.8473991e-07 -0.0065413384 0 3761800 -0.0065413402 -0.0065413402 -1.2314087e-06 -1.7372812e-06 -2.6339918e-06 6.7704688e-07 -0.0065413402 0 3761900 -0.006541342 -0.006541342 -1.2084324e-06 -1.7068883e-06 -2.5877084e-06 6.692997e-07 -0.006541342 0 3762000 -0.0065413438 -0.0065413438 -1.1860413e-06 -1.6771769e-06 -2.5424583e-06 6.6151144e-07 -0.0065413438 0 3762100 -0.0065413455 -0.0065413455 -1.1642173e-06 -1.6481299e-06 -2.4982162e-06 6.5369418e-07 -0.0065413455 0 3762200 -0.0065413471 -0.0065413471 -1.142943e-06 -1.6197308e-06 -2.4549574e-06 6.4585916e-07 -0.0065413471 0 3762300 -0.0065413488 -0.0065413488 -1.1222016e-06 -1.5919636e-06 -2.4126578e-06 6.3801672e-07 -0.0065413488 0 3762400 -0.0065413503 -0.0065413503 -1.1019767e-06 -1.5648125e-06 -2.3712941e-06 6.3017643e-07 -0.0065413503 0 3762500 -0.0065413519 -0.0065413519 -1.0822529e-06 -1.5382623e-06 -2.3308435e-06 6.2234707e-07 -0.0065413519 0 3762600 -0.0065413534 -0.0065413534 -1.0630149e-06 -1.5122981e-06 -2.2912835e-06 6.1453679e-07 -0.0065413534 0 3762700 -0.0065413549 -0.0065413549 -1.0442483e-06 -1.4869055e-06 -2.2525925e-06 6.0675304e-07 -0.0065413549 0 3762800 -0.0065413564 -0.0065413564 -1.025939e-06 -1.4620703e-06 -2.2147493e-06 5.9900265e-07 -0.0065413564 0 3762900 -0.0065413579 -0.0065413579 -1.0080734e-06 -1.4377788e-06 -2.1777333e-06 5.9129192e-07 -0.0065413579 0 3763000 -0.0065413593 -0.0065413593 -9.9063844e-07 -1.4140175e-06 -2.1415243e-06 5.8362657e-07 -0.0065413593 0 3763100 -0.0065413607 -0.0065413607 -9.7362148e-07 -1.3907735e-06 -2.1061027e-06 5.7601183e-07 -0.0065413607 0 3763200 -0.006541362 -0.006541362 -9.5701032e-07 -1.3680341e-06 -2.0714494e-06 5.6845248e-07 -0.006541362 0 3763300 -0.0065413634 -0.0065413634 -9.4079317e-07 -1.3457867e-06 -2.0375456e-06 5.6095283e-07 -0.0065413634 0 3763400 -0.0065413647 -0.0065413647 -9.2495864e-07 -1.3240195e-06 -2.0043733e-06 5.5351679e-07 -0.0065413647 0 3763500 -0.0065413659 -0.0065413659 -9.0949572e-07 -1.3027205e-06 -1.9719145e-06 5.4614792e-07 -0.0065413659 0 3763600 -0.0065413672 -0.0065413672 -8.9439378e-07 -1.2818785e-06 -1.9401522e-06 5.3884935e-07 -0.0065413672 0 3763700 -0.0065413685 -0.0065413685 -8.7964253e-07 -1.2614822e-06 -1.9090694e-06 5.3162394e-07 -0.0065413685 0 3763800 -0.0065413697 -0.0065413697 -8.6523204e-07 -1.2415207e-06 -1.8786496e-06 5.2447422e-07 -0.0065413697 0 3763900 -0.0065413709 -0.0065413709 -8.5115268e-07 -1.2219835e-06 -1.848877e-06 5.1740241e-07 -0.0065413709 0 3764000 -0.0065413721 -0.0065413721 -8.3739517e-07 -1.2028602e-06 -1.8197357e-06 5.1041048e-07 -0.0065413721 0 3764100 -0.0065413732 -0.0065413732 -8.239505e-07 -1.1841409e-06 -1.7912107e-06 5.0350014e-07 -0.0065413732 0 3764200 -0.0065413744 -0.0065413744 -8.1080998e-07 -1.1658157e-06 -1.7632871e-06 4.9667287e-07 -0.0065413744 0 3764300 -0.0065413755 -0.0065413755 -7.9796517e-07 -1.147875e-06 -1.7359504e-06 4.8992992e-07 -0.0065413755 0 3764400 -0.0065413766 -0.0065413766 -7.8540794e-07 -1.1303096e-06 -1.7091866e-06 4.8327234e-07 -0.0065413766 0 3764500 -0.0065413777 -0.0065413777 -7.7313039e-07 -1.1131104e-06 -1.6829818e-06 4.7670102e-07 -0.0065413777 0 3764600 -0.0065413787 -0.0065413787 -7.6112488e-07 -1.0962686e-06 -1.6573227e-06 4.7021662e-07 -0.0065413787 0 3764700 -0.0065413798 -0.0065413798 -7.4938402e-07 -1.0797756e-06 -1.6321962e-06 4.6381971e-07 -0.0065413798 0 3764800 -0.0065413808 -0.0065413808 -7.3790064e-07 -1.063623e-06 -1.6075895e-06 4.5751063e-07 -0.0065413808 0 3764900 -0.0065413818 -0.0065413818 -7.2666781e-07 -1.0478027e-06 -1.5834904e-06 4.5128963e-07 -0.0065413818 0 3765000 -0.0065413828 -0.0065413828 -7.156788e-07 -1.0323066e-06 -1.5598866e-06 4.4515683e-07 -0.0065413828 0 3765100 -0.0065413838 -0.0065413838 -7.0492709e-07 -1.0171271e-06 -1.5367664e-06 4.3911223e-07 -0.0065413838 0 3765200 -0.0065413848 -0.0065413848 -6.944064e-07 -1.0022566e-06 -1.5141183e-06 4.3315571e-07 -0.0065413848 0 3765300 -0.0065413857 -0.0065413857 -6.8411057e-07 -9.8768773e-07 -1.491931e-06 4.2728705e-07 -0.0065413857 0 3765400 -0.0065413867 -0.0065413867 -6.740337e-07 -9.7341331e-07 -1.4701937e-06 4.2150593e-07 -0.0065413867 0 3765500 -0.0065413876 -0.0065413876 -6.6417003e-07 -9.5942635e-07 -1.4488957e-06 4.1581198e-07 -0.0065413876 0 3765600 -0.0065413885 -0.0065413885 -6.5451399e-07 -9.4572004e-07 -1.4280266e-06 4.1020473e-07 -0.0065413885 0 3765700 -0.0065413894 -0.0065413894 -6.4506017e-07 -9.3228776e-07 -1.4075764e-06 4.0468361e-07 -0.0065413894 0 3765800 -0.0065413903 -0.0065413903 -6.3580334e-07 -9.1912303e-07 -1.387535e-06 3.9924803e-07 -0.0065413903 0 3765900 -0.0065413912 -0.0065413912 -6.2673839e-07 -9.0621953e-07 -1.367893e-06 3.9389735e-07 -0.0065413912 0 3766000 -0.0065413921 -0.0065413921 -6.1786042e-07 -8.9357114e-07 -1.3486409e-06 3.8863081e-07 -0.0065413921 0 3766100 -0.0065413929 -0.0065413929 -6.0916463e-07 -8.8117188e-07 -1.3297697e-06 3.8344767e-07 -0.0065413929 0 3766200 -0.0065413937 -0.0065413937 -6.0064636e-07 -8.6901588e-07 -1.3112703e-06 3.7834712e-07 -0.0065413937 0 3766300 -0.0065413946 -0.0065413946 -5.9230112e-07 -8.5709749e-07 -1.2931342e-06 3.7332831e-07 -0.0065413946 0 3766400 -0.0065413954 -0.0065413954 -5.8412453e-07 -8.4541113e-07 -1.2753528e-06 3.6839035e-07 -0.0065413954 0 3766500 -0.0065413962 -0.0065413962 -5.7611234e-07 -8.3395143e-07 -1.2579179e-06 3.6353232e-07 -0.0065413962 0 3766600 -0.006541397 -0.006541397 -5.6826043e-07 -8.227131e-07 -1.2408215e-06 3.587533e-07 -0.006541397 0 3766700 -0.0065413978 -0.0065413978 -5.605648e-07 -8.1169103e-07 -1.2240557e-06 3.5405229e-07 -0.0065413978 0 3766771 -0.0065413983 -0.0065413983 -5.5519362e-07 -8.0399388e-07 -1.2123484e-06 3.5076142e-07 -0.0065413983 0 Loop time of 43.7797 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654112663379 -0.00654139832866 -0.00654139833639 Force two-norm initial, final = 4.04987e-05 2.78089e-06 Force max component initial, final = 3.91174e-05 6.39594e-07 Final line search alpha, max atom move = 1 6.39594e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.489 | 39.489 | 39.489 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92604 | 0.92604 | 0.92604 | 0.0 | 2.12 Output | 0.023894 | 0.023894 | 0.023894 | 0.0 | 0.05 Modify | 0.027187 | 0.027187 | 0.027187 | 0.0 | 0.06 Other | | 3.314 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3766771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3766771 -0.0065445144 -0.0065445144 -0.0045787008 0.0023290879 3.4432405e-05 -0.016099623 -0.0065445144 0 3766800 -0.0065445288 -0.0065445288 -7.7691111e-05 0.00075854046 0.00031601719 -0.001307631 -0.0065445288 0 3766900 -0.0065445397 -0.0065445397 -4.1216663e-06 -2.915756e-06 -8.1966797e-06 -1.2525632e-06 -0.0065445397 0 3767000 -0.0065445501 -0.0065445501 -4.0106109e-06 -3.754036e-06 -7.6760928e-06 -6.0170399e-07 -0.0065445501 0 3767100 -0.0065445602 -0.0065445602 -3.9045833e-06 -3.6780626e-06 -7.5206585e-06 -5.1502878e-07 -0.0065445602 0 3767200 -0.0065445698 -0.0065445698 -3.802276e-06 -3.6021181e-06 -7.3703482e-06 -4.3436166e-07 -0.0065445698 0 3767300 -0.0065445791 -0.0065445791 -3.70353e-06 -3.528053e-06 -7.2234475e-06 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1.2253836e-07 -0.0065446491 0 3768300 -0.0065446556 -0.0065446556 -2.8822191e-06 -2.8801305e-06 -5.9252046e-06 1.5867774e-07 -0.0065446556 0 3768400 -0.0065446619 -0.0065446619 -2.8141624e-06 -2.8236331e-06 -5.8109297e-06 1.920756e-07 -0.0065446619 0 3768500 -0.006544668 -0.006544668 -2.7482703e-06 -2.7684842e-06 -5.6992251e-06 2.2289851e-07 -0.006544668 0 3768600 -0.0065446739 -0.0065446739 -2.6844585e-06 -2.7146479e-06 -5.5900312e-06 2.5130347e-07 -0.0065446739 0 3768700 -0.0065446796 -0.0065446796 -2.6226469e-06 -2.6620894e-06 -5.4832898e-06 2.7743853e-07 -0.0065446796 0 3768800 -0.0065446852 -0.0065446852 -2.5627587e-06 -2.6107751e-06 -5.3789443e-06 3.0144318e-07 -0.0065446852 0 3768900 -0.0065446906 -0.0065446906 -2.5047208e-06 -2.5606721e-06 -5.2769391e-06 3.2344895e-07 -0.0065446906 0 3769000 -0.0065446958 -0.0065446958 -2.448463e-06 -2.5117487e-06 -5.17722e-06 3.435798e-07 -0.0065446958 0 3769100 -0.0065447008 -0.0065447008 -2.3939185e-06 -2.4639741e-06 -5.0797339e-06 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-0.0065449802 0 3775500 -0.0065449816 -0.0065449816 -7.7622073e-07 -8.728833e-07 -1.7902663e-06 3.3448743e-07 -0.0065449816 0 3775600 -0.006544983 -0.006544983 -7.6550168e-07 -8.6113595e-07 -1.765799e-06 3.3042993e-07 -0.006544983 0 3775700 -0.0065449843 -0.0065449843 -7.5500264e-07 -8.496167e-07 -1.7418097e-06 3.264185e-07 -0.0065449843 0 3775800 -0.0065449856 -0.0065449856 -7.4471791e-07 -8.3832029e-07 -1.7182874e-06 3.2245397e-07 -0.0065449856 0 3775900 -0.0065449869 -0.0065449869 -7.3464203e-07 -8.2724161e-07 -1.6952215e-06 3.1853704e-07 -0.0065449869 0 3776000 -0.0065449882 -0.0065449882 -7.2476964e-07 -8.1637565e-07 -1.6726016e-06 3.1466829e-07 -0.0065449882 0 3776100 -0.0065449895 -0.0065449895 -7.1509559e-07 -8.0571753e-07 -1.6504174e-06 3.1084819e-07 -0.0065449895 0 3776200 -0.0065449907 -0.0065449907 -7.0561486e-07 -7.9526252e-07 -1.6286592e-06 3.0707715e-07 -0.0065449907 0 3776300 -0.006544992 -0.006544992 -6.9632257e-07 -7.8500596e-07 -1.6073172e-06 3.0335546e-07 -0.006544992 0 3776400 -0.0065449932 -0.0065449932 -6.8721399e-07 -7.7494333e-07 -1.586382e-06 2.9968336e-07 -0.0065449932 0 3776500 -0.0065449944 -0.0065449944 -6.7828456e-07 -7.6507025e-07 -1.5658444e-06 2.9606097e-07 -0.0065449944 0 3776600 -0.0065449956 -0.0065449956 -6.695298e-07 -7.5538239e-07 -1.5456954e-06 2.924884e-07 -0.0065449956 0 3776700 -0.0065449968 -0.0065449968 -6.6094539e-07 -7.4587555e-07 -1.5259263e-06 2.8896565e-07 -0.0065449968 0 3776771 -0.0065449976 -0.0065449976 -6.5495157e-07 -7.3923336e-07 -1.5121161e-06 2.8649471e-07 -0.0065449976 0 Loop time of 43.6724 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654451444697 -0.00654499757954 -0.00654499759113 Force two-norm initial, final = 4.43322e-05 3.40416e-06 Force max component initial, final = 4.26133e-05 8.16475e-07 Final line search alpha, max atom move = 1 8.16475e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.457 | 39.457 | 39.457 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0712 | 1.0712 | 1.0712 | 0.0 | 2.45 Output | 0.0034382 | 0.0034382 | 0.0034382 | 0.0 | 0.01 Modify | 0.067957 | 0.067957 | 0.067957 | 0.0 | 0.16 Other | | 3.073 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3776771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3776771 -0.0065485221 -0.0065485221 -0.005109996 0.0017587264 0.00011046629 -0.017199181 -0.0065485221 0 3776800 -0.0065485384 -0.0065485384 -8.5743178e-05 0.00073153355 0.00039580392 -0.001384567 -0.0065485384 0 3776900 -0.0065485518 -0.0065485518 -4.3544011e-06 -1.8958768e-06 -8.8833445e-06 -2.2839821e-06 -0.0065485518 0 3777000 -0.0065485646 -0.0065485646 -4.2382974e-06 -2.6425217e-06 -8.5104751e-06 -1.5618953e-06 -0.0065485646 0 3777100 -0.006548577 -0.006548577 -4.1273324e-06 -2.5891427e-06 -8.3461638e-06 -1.4466908e-06 -0.006548577 0 3777200 -0.0065485889 -0.0065485889 -4.0202858e-06 -2.5356714e-06 -8.1866441e-06 -1.3385419e-06 -0.0065485889 0 3777300 -0.0065486004 -0.0065486004 -3.9169894e-06 -2.4836101e-06 -8.0305848e-06 -1.2367732e-06 -0.0065486004 0 3777400 -0.0065486115 -0.0065486115 -3.8172842e-06 -2.432917e-06 -7.877906e-06 -1.1410296e-06 -0.0065486115 0 3777500 -0.0065486222 -0.0065486222 -3.721019e-06 -2.383548e-06 -7.7285332e-06 -1.0509757e-06 -0.0065486222 0 3777600 -0.0065486326 -0.0065486326 -3.6280498e-06 -2.3354612e-06 -7.5823938e-06 -9.6629437e-07 -0.0065486326 0 3777700 -0.0065486426 -0.0065486426 -3.5382396e-06 -2.2886159e-06 -7.4394168e-06 -8.8668607e-07 -0.0065486426 0 3777800 -0.0065486522 -0.0065486522 -3.4514579e-06 -2.2429735e-06 -7.2995328e-06 -8.1186759e-07 -0.0065486522 0 3777900 -0.0065486616 -0.0065486616 -3.3675806e-06 -2.1984965e-06 -7.1626739e-06 -7.4157129e-07 -0.0065486616 0 3778000 -0.0065486707 -0.0065486707 -3.286489e-06 -2.1551491e-06 -7.0287738e-06 -6.7554415e-07 -0.0065486707 0 3778100 -0.0065486794 -0.0065486794 -3.2080705e-06 -2.1128967e-06 -6.8977677e-06 -6.1354704e-07 -0.0065486794 0 3778200 -0.0065486879 -0.0065486879 -3.1322174e-06 -2.0717064e-06 -6.769592e-06 -5.5535392e-07 -0.0065486879 0 3778300 -0.0065486962 -0.0065486962 -3.0588273e-06 -2.031546e-06 -6.6441848e-06 -5.0075114e-07 -0.0065486962 0 3778400 -0.0065487042 -0.0065487042 -2.9878022e-06 -1.9923849e-06 -6.5214851e-06 -4.4953672e-07 -0.0065487042 0 3778500 -0.0065487119 -0.0065487119 -2.919049e-06 -1.9541934e-06 -6.4014338e-06 -4.0151977e-07 -0.0065487119 0 3778600 -0.0065487194 -0.0065487194 -2.8524784e-06 -1.916943e-06 -6.2839725e-06 -3.5651982e-07 -0.0065487194 0 3778700 -0.0065487267 -0.0065487267 -2.7880057e-06 -1.8806062e-06 -6.1690445e-06 -3.1436632e-07 -0.0065487267 0 3778800 -0.0065487338 -0.0065487338 -2.7255495e-06 -1.8451566e-06 -6.0565939e-06 -2.7489804e-07 -0.0065487338 0 3778900 -0.0065487406 -0.0065487406 -2.6650325e-06 -1.8105684e-06 -5.9465664e-06 -2.3796257e-07 -0.0065487406 0 3779000 -0.0065487473 -0.0065487473 -2.6063805e-06 -1.7768171e-06 -5.8389086e-06 -2.0341589e-07 -0.0065487473 0 3779100 -0.0065487538 -0.0065487538 -2.5495229e-06 -1.7438787e-06 -5.7335682e-06 -1.7112182e-07 -0.0065487538 0 3779200 -0.0065487601 -0.0065487601 -2.4943921e-06 -1.7117304e-06 -5.6304942e-06 -1.4095168e-07 -0.0065487601 0 3779300 -0.0065487662 -0.0065487662 -2.4409234e-06 -1.6803497e-06 -5.5296366e-06 -1.1278385e-07 -0.0065487662 0 3779400 -0.0065487722 -0.0065487722 -2.389055e-06 -1.6497154e-06 -5.4309464e-06 -8.6503373e-08 -0.0065487722 0 3779500 -0.006548778 -0.006548778 -2.3387279e-06 -1.6198065e-06 -5.3343757e-06 -6.2001599e-08 -0.006548778 0 3779600 -0.0065487837 -0.0065487837 -2.2898854e-06 -1.590603e-06 -5.2398775e-06 -3.9175855e-08 -0.0065487837 0 3779700 -0.0065487892 -0.0065487892 -2.2424736e-06 -1.5620855e-06 -5.147406e-06 -1.7929115e-08 -0.0065487892 0 3779800 -0.0065487945 -0.0065487945 -2.1964404e-06 -1.5342352e-06 -5.0569163e-06 1.8303173e-09 -0.0065487945 0 3779900 -0.0065487998 -0.0065487998 -2.1517364e-06 -1.5070339e-06 -4.9683643e-06 2.0189092e-08 -0.0065487998 0 3780000 -0.0065488049 -0.0065488049 -2.108314e-06 -1.4804641e-06 -4.881707e-06 3.7229087e-08 -0.0065488049 0 3780100 -0.0065488099 -0.0065488099 -2.0661278e-06 -1.4545086e-06 -4.7969023e-06 5.3027633e-08 -0.0065488099 0 3780200 -0.0065488147 -0.0065488147 -2.0251341e-06 -1.4291511e-06 -4.713909e-06 6.7657851e-08 -0.0065488147 0 3780300 -0.0065488195 -0.0065488195 -1.9852911e-06 -1.4043754e-06 -4.6326866e-06 8.1188764e-08 -0.0065488195 0 3780400 -0.0065488241 -0.0065488241 -1.9465587e-06 -1.3801661e-06 -4.5531957e-06 9.3685624e-08 -0.0065488241 0 3780500 -0.0065488286 -0.0065488286 -1.9088986e-06 -1.3565082e-06 -4.4753977e-06 1.0521003e-07 -0.0065488286 0 3780600 -0.0065488331 -0.0065488331 -1.8722739e-06 -1.3333871e-06 -4.3992548e-06 1.1582019e-07 -0.0065488331 0 3780700 -0.0065488374 -0.0065488374 -1.8366492e-06 -1.3107887e-06 -4.3247299e-06 1.2557108e-07 -0.0065488374 0 3780800 -0.0065488416 -0.0065488416 -1.8019906e-06 -1.2886994e-06 -4.2517868e-06 1.3451459e-07 -0.0065488416 0 3780900 -0.0065488457 -0.0065488457 -1.7682654e-06 -1.2671059e-06 -4.1803902e-06 1.4269978e-07 -0.0065488457 0 3781000 -0.0065488498 -0.0065488498 -1.7354425e-06 -1.2459952e-06 -4.1105054e-06 1.5017292e-07 -0.0065488498 0 3781100 -0.0065488537 -0.0065488537 -1.7034919e-06 -1.2253549e-06 -4.0420984e-06 1.5697772e-07 -0.0065488537 0 3781200 -0.0065488576 -0.0065488576 -1.6723845e-06 -1.2051729e-06 -3.9751361e-06 1.6315543e-07 -0.0065488576 0 3781300 -0.0065488614 -0.0065488614 -1.6420928e-06 -1.1854373e-06 -3.9095861e-06 1.6874502e-07 -0.0065488614 0 3781400 -0.0065488651 -0.0065488651 -1.6125901e-06 -1.1661368e-06 -3.8454166e-06 1.7378324e-07 -0.0065488651 0 3781500 -0.0065488688 -0.0065488688 -1.5838507e-06 -1.1472603e-06 -3.7825966e-06 1.7830479e-07 -0.0065488688 0 3781600 -0.0065488723 -0.0065488723 -1.5558501e-06 -1.1287969e-06 -3.7210957e-06 1.823424e-07 -0.0065488723 0 3781700 -0.0065488758 -0.0065488758 -1.5285645e-06 -1.1107363e-06 -3.6608843e-06 1.8592697e-07 -0.0065488758 0 3781800 -0.0065488793 -0.0065488793 -1.5019713e-06 -1.0930682e-06 -3.6019332e-06 1.8908763e-07 -0.0065488793 0 3781900 -0.0065488826 -0.0065488826 -1.4760483e-06 -1.0757827e-06 -3.5442142e-06 1.918519e-07 -0.0065488826 0 3782000 -0.0065490018 -0.0065490018 -4.8411086e-06 2.4296452e-05 -1.7771412e-05 -2.1048365e-05 -0.0065490018 0 3782100 -0.006549121 -0.006549121 -4.3853758e-06 2.3028811e-05 -1.6891891e-05 -1.9293047e-05 -0.006549121 0 3782200 -0.0065491243 -0.0065491243 -1.4409723e-06 -9.8543713e-07 -3.5182239e-06 1.8074407e-07 -0.0065491243 0 3782300 -0.0065491276 -0.0065491276 -1.4168203e-06 -1.0252997e-06 -3.4164269e-06 1.9126553e-07 -0.0065491276 0 3782400 -0.0065491308 -0.0065491308 -1.393288e-06 -1.0096683e-06 -3.3631236e-06 1.9292799e-07 -0.0065491308 0 3782500 -0.0065491339 -0.0065491339 -1.3703257e-06 -9.9422591e-07 -3.3110498e-06 1.9429864e-07 -0.0065491339 0 3782600 -0.006549137 -0.006549137 -1.3479162e-06 -9.7910872e-07 -3.2600436e-06 1.9540364e-07 -0.006549137 0 3782700 -0.00654914 -0.00654914 -1.3260429e-06 -9.6430915e-07 -3.2100807e-06 1.9626107e-07 -0.00654914 0 3782800 -0.006549143 -0.006549143 -1.3046898e-06 -9.4981944e-07 -3.1611378e-06 1.9688796e-07 -0.006549143 0 3782900 -0.006549146 -0.006549146 -1.2838412e-06 -9.3563204e-07 -3.113192e-06 1.9730039e-07 -0.006549146 0 3783000 -0.0065491488 -0.0065491488 -1.2634824e-06 -9.2173961e-07 -3.0662211e-06 1.975135e-07 -0.0065491488 0 3783100 -0.0065491517 -0.0065491517 -1.2435989e-06 -9.0813503e-07 -3.0202032e-06 1.9754153e-07 -0.0065491517 0 3783200 -0.0065491545 -0.0065491545 -1.2241768e-06 -8.9481131e-07 -2.9751169e-06 1.9739793e-07 -0.0065491545 0 3783300 -0.0065491572 -0.0065491572 -1.2052026e-06 -8.8176173e-07 -2.9309415e-06 1.9709534e-07 -0.0065491572 0 3783400 -0.0065491599 -0.0065491599 -1.1866635e-06 -8.6897966e-07 -2.8876566e-06 1.9664566e-07 -0.0065491599 0 3783500 -0.0065491626 -0.0065491626 -1.1685469e-06 -8.5645872e-07 -2.8452421e-06 1.9606011e-07 -0.0065491626 0 3783600 -0.0065491652 -0.0065491652 -1.1508407e-06 -8.4419265e-07 -2.8036787e-06 1.9534922e-07 -0.0065491652 0 3783700 -0.0065491678 -0.0065491678 -1.1335332e-06 -8.3217536e-07 -2.7629473e-06 1.9452293e-07 -0.0065491678 0 3783800 -0.0065491703 -0.0065491703 -1.1166132e-06 -8.2040096e-07 -2.7230293e-06 1.9359056e-07 -0.0065491703 0 3783900 -0.0065491728 -0.0065491728 -1.1000698e-06 -8.0886366e-07 -2.6839065e-06 1.9256086e-07 -0.0065491728 0 3784000 -0.0065491753 -0.0065491753 -1.0838923e-06 -7.9755786e-07 -2.6455611e-06 1.9144209e-07 -0.0065491753 0 3784100 -0.0065491777 -0.0065491777 -1.0680706e-06 -7.8647809e-07 -2.6079758e-06 1.9024198e-07 -0.0065491777 0 3784200 -0.0065491801 -0.0065491801 -1.0525949e-06 -7.7561902e-07 -2.5711336e-06 1.889678e-07 -0.0065491801 0 3784300 -0.0065491825 -0.0065491825 -1.0374557e-06 -7.6497547e-07 -2.5350179e-06 1.8762638e-07 -0.0065491825 0 3784400 -0.0065491848 -0.0065491848 -1.0226436e-06 -7.5454238e-07 -2.4996124e-06 1.8622412e-07 -0.0065491848 0 3784500 -0.0065491871 -0.0065491871 -1.0081497e-06 -7.4431482e-07 -2.4649014e-06 1.8476701e-07 -0.0065491871 0 3784600 -0.0065491893 -0.0065491893 -9.9396554e-07 -7.34288e-07 -2.4308693e-06 1.8326072e-07 -0.0065491893 0 3784700 -0.0065491916 -0.0065491916 -9.8008263e-07 -7.2445725e-07 -2.3975011e-06 1.8171048e-07 -0.0065491916 0 3784800 -0.0065491938 -0.0065491938 -9.664929e-07 -7.1481801e-07 -2.3647819e-06 1.8012125e-07 -0.0065491938 0 3784900 -0.006549196 -0.006549196 -9.5318852e-07 -7.0536584e-07 -2.3326974e-06 1.7849766e-07 -0.006549196 0 3785000 -0.0065491981 -0.0065491981 -9.401619e-07 -6.9609641e-07 -2.3012333e-06 1.7684402e-07 -0.0065491981 0 3785100 -0.0065492002 -0.0065492002 -9.2740571e-07 -6.8700552e-07 -2.270376e-06 1.7516439e-07 -0.0065492002 0 3785200 -0.0065492023 -0.0065492023 -9.1491281e-07 -6.7808906e-07 -2.2401119e-06 1.7346253e-07 -0.0065492023 0 3785300 -0.0065492043 -0.0065492043 -9.0267631e-07 -6.6934301e-07 -2.2104279e-06 1.7174199e-07 -0.0065492043 0 3785400 -0.0065492064 -0.0065492064 -8.9068953e-07 -6.6076347e-07 -2.1813112e-06 1.7000605e-07 -0.0065492064 0 3785500 -0.0065492084 -0.0065492084 -8.7894599e-07 -6.5234665e-07 -2.1527491e-06 1.6825778e-07 -0.0065492084 0 3785600 -0.0065492104 -0.0065492104 -8.674394e-07 -6.4408882e-07 -2.1247294e-06 1.6650005e-07 -0.0065492104 0 3785700 -0.0065492123 -0.0065492123 -8.561637e-07 -6.3598638e-07 -2.0972402e-06 1.647355e-07 -0.0065492123 0 3785800 -0.0065492143 -0.0065492143 -8.4511297e-07 -6.280358e-07 -2.0702697e-06 1.6296661e-07 -0.0065492143 0 3785900 -0.0065492162 -0.0065492162 -8.3428149e-07 -6.2023364e-07 -2.0438065e-06 1.6119568e-07 -0.0065492162 0 3786000 -0.0065492181 -0.0065492181 -8.2366369e-07 -6.1257654e-07 -2.0178394e-06 1.5942486e-07 -0.0065492181 0 3786100 -0.0065492199 -0.0065492199 -8.1325421e-07 -6.0506125e-07 -1.9923575e-06 1.5765611e-07 -0.0065492199 0 3786200 -0.0065492218 -0.0065492218 -8.0304782e-07 -5.9768458e-07 -1.9673501e-06 1.5589124e-07 -0.0065492218 0 3786300 -0.0065492236 -0.0065492236 -7.9303944e-07 -5.9044341e-07 -1.9428069e-06 1.5413198e-07 -0.0065492236 0 3786400 -0.0065492254 -0.0065492254 -7.8322415e-07 -5.8333471e-07 -1.9187176e-06 1.5237987e-07 -0.0065492254 0 3786500 -0.0065492272 -0.0065492272 -7.7359718e-07 -5.7635554e-07 -1.8950723e-06 1.5063633e-07 -0.0065492272 0 3786600 -0.0065492289 -0.0065492289 -7.6415389e-07 -5.69503e-07 -1.8718614e-06 1.4890272e-07 -0.0065492289 0 3786700 -0.0065492306 -0.0065492306 -7.5488978e-07 -5.627743e-07 -1.8490753e-06 1.4718022e-07 -0.0065492306 0 3786771 -0.0065492319 -0.0065492319 -7.4841862e-07 -5.5807057e-07 -1.8331499e-06 1.4596462e-07 -0.0065492319 0 Loop time of 44.6852 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654852206441 -0.0065492318479 -0.00654923186503 Force two-norm initial, final = 4.72089e-05 4.13855e-06 Force max component initial, final = 4.55046e-05 1.00195e-06 Final line search alpha, max atom move = 1 1.00195e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.044 | 40.044 | 40.044 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1293 | 1.1293 | 1.1293 | 0.0 | 2.53 Output | 0.023843 | 0.023843 | 0.023843 | 0.0 | 0.05 Modify | 0.07204 | 0.07204 | 0.07204 | 0.0 | 0.16 Other | | 3.416 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3786771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3786771 -0.0065530207 -0.0065530207 -0.0054190632 0.0013630836 3.3219194e-06 -0.017623595 -0.0065530207 0 3786800 -0.006553038 -0.006553038 -8.9907603e-05 0.00071666315 0.00042313774 -0.0014095237 -0.006553038 0 3786900 -0.0065530534 -0.0065530534 -4.3488939e-06 -4.117644e-07 -9.4073265e-06 -3.2275909e-06 -0.0065530534 0 3787000 -0.0065530682 -0.0065530682 -4.2342258e-06 -1.1501027e-06 -9.0890369e-06 -2.4635379e-06 -0.0065530682 0 3787100 -0.0065530825 -0.0065530825 -4.1245286e-06 -1.1242619e-06 -8.9205302e-06 -2.3287937e-06 -0.0065530825 0 3787200 -0.0065530963 -0.0065530963 -4.018734e-06 -1.0979217e-06 -8.7566422e-06 -2.2016381e-06 -0.0065530963 0 3787300 -0.0065531096 -0.0065531096 -3.9166738e-06 -1.0724754e-06 -8.5961814e-06 -2.0813646e-06 -0.0065531096 0 3787400 -0.0065531225 -0.0065531225 -3.8181891e-06 -1.0478882e-06 -8.4390726e-06 -1.9676064e-06 -0.0065531225 0 3787500 -0.006553135 -0.006553135 -3.7231284e-06 -1.0241238e-06 -8.2852451e-06 -1.8600163e-06 -0.006553135 0 3787600 -0.0065531471 -0.0065531471 -3.6313479e-06 -1.0011476e-06 -8.13463e-06 -1.7582659e-06 -0.0065531471 0 3787700 -0.0065531588 -0.0065531588 -3.5427102e-06 -9.7892673e-07 -7.9871599e-06 -1.662044e-06 -0.0065531588 0 3787800 -0.0065531702 -0.0065531702 -3.4570849e-06 -9.5742985e-07 -7.8427688e-06 -1.5710562e-06 -0.0065531702 0 3787900 -0.0065531812 -0.0065531812 -3.3743475e-06 -9.3662722e-07 -7.701392e-06 -1.4850234e-06 -0.0065531812 0 3788000 -0.0065531918 -0.0065531918 -3.2943795e-06 -9.1649048e-07 -7.5629663e-06 -1.4036818e-06 -0.0065531918 0 3788100 -0.0065532022 -0.0065532022 -3.2170679e-06 -8.9699269e-07 -7.4274299e-06 -1.3267811e-06 -0.0065532022 0 3788200 -0.0065532122 -0.0065532122 -3.1423049e-06 -8.7810815e-07 -7.294722e-06 -1.2540846e-06 -0.0065532122 0 3788300 -0.006553222 -0.006553222 -3.069988e-06 -8.598124e-07 -7.1647834e-06 -1.1853682e-06 -0.006553222 0 3788400 -0.0065532315 -0.0065532315 -3.0000191e-06 -8.420821e-07 -7.0375559e-06 -1.1204193e-06 -0.0065532315 0 3788500 -0.0065532407 -0.0065532407 -2.9323048e-06 -8.2489505e-07 -6.9129824e-06 -1.059037e-06 -0.0065532407 0 3788600 -0.0065532496 -0.0065532496 -2.866756e-06 -8.0823005e-07 -6.7910073e-06 -1.0010307e-06 -0.0065532496 0 3788700 -0.0065532584 -0.0065532584 -2.8032876e-06 -7.9206688e-07 -6.6715758e-06 -9.4622002e-07 -0.0065532584 0 3788800 -0.0065532668 -0.0065532668 -2.7418182e-06 -7.7638625e-07 -6.5546342e-06 -8.9443417e-07 -0.0065532668 0 3788900 -0.0065532751 -0.0065532751 -2.6822704e-06 -7.6116976e-07 -6.4401302e-06 -8.4551131e-07 -0.0065532751 0 3789000 -0.0065532831 -0.0065532831 -2.6245701e-06 -7.4639984e-07 -6.3280123e-06 -7.9929818e-07 -0.0065532831 0 3789100 -0.0065532909 -0.0065532909 -2.5686464e-06 -7.3205971e-07 -6.21823e-06 -7.5564961e-07 -0.0065532909 0 3789200 -0.0065532985 -0.0065532985 -2.5144318e-06 -7.1813336e-07 -6.1107339e-06 -7.1442809e-07 -0.0065532985 0 3789300 -0.0065533059 -0.0065533059 -2.4618615e-06 -7.0460543e-07 -6.0054756e-06 -6.7550342e-07 -0.0065533059 0 3789400 -0.0065533132 -0.0065533132 -2.4108737e-06 -6.9146132e-07 -5.9024077e-06 -6.3875223e-07 -0.0065533132 0 3789500 -0.0065533202 -0.0065533202 -2.3614094e-06 -6.7868702e-07 -5.8014835e-06 -6.040577e-07 -0.0065533202 0 3789600 -0.0065533271 -0.0065533271 -2.313412e-06 -6.6626916e-07 -5.7026577e-06 -5.7130916e-07 -0.0065533271 0 3789700 -0.0065533339 -0.0065533339 -2.2668274e-06 -6.5419492e-07 -5.6058855e-06 -5.4040177e-07 -0.0065533339 0 3789800 -0.0065533404 -0.0065533404 -2.2216038e-06 -6.4245205e-07 -5.511123e-06 -5.112363e-07 -0.0065533404 0 3789900 -0.0065533468 -0.0065533468 -2.1776917e-06 -6.3102884e-07 -5.4183275e-06 -4.8371867e-07 -0.0065533468 0 3790000 -0.0065533531 -0.0065533531 -2.1350436e-06 -6.1991403e-07 -5.3274569e-06 -4.5775981e-07 -0.0065533531 0 3790100 -0.0065533592 -0.0065533592 -2.0936141e-06 -6.0909689e-07 -5.23847e-06 -4.3327539e-07 -0.0065533592 0 3790200 -0.0065533652 -0.0065533652 -2.0533597e-06 -5.9856714e-07 -5.1513265e-06 -4.101855e-07 -0.0065533652 0 3790300 -0.0065533711 -0.0065533711 -2.0142387e-06 -5.8831485e-07 -5.0659868e-06 -3.8841445e-07 -0.0065533711 0 3790400 -0.0065533768 -0.0065533768 -1.9762111e-06 -5.7833061e-07 -4.9824122e-06 -3.6789057e-07 -0.0065533768 0 3790500 -0.0065533824 -0.0065533824 -1.9392386e-06 -5.6860531e-07 -4.9005647e-06 -3.4854598e-07 -0.0065533824 0 3790600 -0.0065533879 -0.0065533879 -1.9032846e-06 -5.5913029e-07 -4.8204071e-06 -3.3031639e-07 -0.0065533879 0 3790700 -0.0065533933 -0.0065533933 -1.8683137e-06 -5.4989716e-07 -4.741903e-06 -3.131409e-07 -0.0065533933 0 3790800 -0.0065533985 -0.0065533985 -1.8342922e-06 -5.4089793e-07 -4.6650168e-06 -2.9696187e-07 -0.0065533985 0 3790900 -0.0065534037 -0.0065534037 -1.8011877e-06 -5.3212491e-07 -4.5897135e-06 -2.8172468e-07 -0.0065534037 0 3791000 -0.0065534087 -0.0065534087 -1.768969e-06 -5.235707e-07 -4.5159588e-06 -2.6737762e-07 -0.0065534087 0 3791100 -0.0065534137 -0.0065534137 -1.7376064e-06 -5.1522823e-07 -4.4437192e-06 -2.5387171e-07 -0.0065534137 0 3791200 -0.0065534185 -0.0065534185 -1.7070711e-06 -5.070907e-07 -4.372962e-06 -2.4116061e-07 -0.0065534185 0 3791300 -0.0065534233 -0.0065534233 -1.6773356e-06 -4.9915154e-07 -4.3036549e-06 -2.292004e-07 -0.0065534233 0 3791400 -0.006553428 -0.006553428 -1.6483735e-06 -4.9140447e-07 -4.2357664e-06 -2.1794953e-07 -0.006553428 0 3791500 -0.0065534326 -0.0065534326 -1.6201593e-06 -4.8384343e-07 -4.1692658e-06 -2.0736859e-07 -0.0065534326 0 3791600 -0.0065534371 -0.0065534371 -1.5926686e-06 -4.7646263e-07 -4.1041228e-06 -1.9742038e-07 -0.0065534371 0 3791700 -0.0065534415 -0.0065534415 -1.565878e-06 -4.6925645e-07 -4.0403079e-06 -1.8806955e-07 -0.0065534415 0 3791800 -0.0065534459 -0.0065534459 -1.5397648e-06 -4.6221952e-07 -3.9777921e-06 -1.7928278e-07 -0.0065534459 0 3791900 -0.0065534501 -0.0065534501 -1.5143074e-06 -4.5534665e-07 -3.9165472e-06 -1.710284e-07 -0.0065534501 0 3792000 -0.0065534543 -0.0065534543 -1.4894849e-06 -4.4863286e-07 -3.8565453e-06 -1.6327651e-07 -0.0065534543 0 3792100 -0.0065534585 -0.0065534585 -1.4652772e-06 -4.4207335e-07 -3.7977594e-06 -1.5599879e-07 -0.0065534585 0 3792200 -0.0065534625 -0.0065534625 -1.4416649e-06 -4.3566349e-07 -3.7401629e-06 -1.491684e-07 -0.0065534625 0 3792300 -0.0065534665 -0.0065534665 -1.4186296e-06 -4.2939882e-07 -3.6837298e-06 -1.4276001e-07 -0.0065534665 0 3792400 -0.0065534704 -0.0065534704 -1.3961531e-06 -4.2327504e-07 -3.6284347e-06 -1.3674958e-07 -0.0065534704 0 3792500 -0.0065534743 -0.0065534743 -1.3742183e-06 -4.1728804e-07 -3.5742526e-06 -1.3111442e-07 -0.0065534743 0 3792600 -0.0065534781 -0.0065534781 -1.3528086e-06 -4.1143379e-07 -3.5211591e-06 -1.2583301e-07 -0.0065534781 0 3792700 -0.0065534818 -0.0065534818 -1.331908e-06 -4.0570846e-07 -3.4691305e-06 -1.2088501e-07 -0.0065534818 0 3792800 -0.0065534855 -0.0065534855 -1.311501e-06 -4.0010835e-07 -3.4181435e-06 -1.162512e-07 -0.0065534855 0 3792900 -0.0065534891 -0.0065534891 -1.2915728e-06 -3.9462985e-07 -3.3681751e-06 -1.1191336e-07 -0.0065534891 0 3793000 -0.0065534927 -0.0065534927 -1.2721089e-06 -3.8926954e-07 -3.319203e-06 -1.0785429e-07 -0.0065534927 0 3793100 -0.0065534962 -0.0065534962 -1.2530957e-06 -3.8402405e-07 -3.2712055e-06 -1.0405769e-07 -0.0065534962 0 3793200 -0.0065534997 -0.0065534997 -1.2345198e-06 -3.7889017e-07 -3.2241611e-06 -1.0050817e-07 -0.0065534997 0 3793300 -0.0065535031 -0.0065535031 -1.2163683e-06 -3.738648e-07 -3.1780489e-06 -9.7191179e-08 -0.0065535031 0 3793400 -0.0065535065 -0.0065535065 -1.1986288e-06 -3.6894492e-07 -3.1328485e-06 -9.4092934e-08 -0.0065535065 0 3793500 -0.0065535098 -0.0065535098 -1.1812893e-06 -3.6412764e-07 -3.0885399e-06 -9.1200417e-08 -0.0065535098 0 3793600 -0.0065535131 -0.0065535131 -1.1643383e-06 -3.5941014e-07 -3.0451035e-06 -8.8501338e-08 -0.0065535131 0 3793700 -0.0065535163 -0.0065535163 -1.1477647e-06 -3.5478972e-07 -3.0025202e-06 -8.5984059e-08 -0.0065535163 0 3793800 -0.0065535195 -0.0065535195 -1.1315575e-06 -3.5026375e-07 -2.9607713e-06 -8.3637577e-08 -0.0065535195 0 3793900 -0.0065535226 -0.0065535226 -1.1157066e-06 -3.4582969e-07 -2.9198385e-06 -8.1451531e-08 -0.0065535226 0 3794000 -0.0065535257 -0.0065535257 -1.1002017e-06 -3.414851e-07 -2.8797038e-06 -7.9416082e-08 -0.0065535257 0 3794100 -0.0065535288 -0.0065535288 -1.0850331e-06 -3.3722761e-07 -2.8403498e-06 -7.7521983e-08 -0.0065535288 0 3794200 -0.0065535318 -0.0065535318 -1.0701916e-06 -3.3305492e-07 -2.8017594e-06 -7.5760467e-08 -0.0065535318 0 3794300 -0.0065535348 -0.0065535348 -1.0556679e-06 -3.289648e-07 -2.7639158e-06 -7.412328e-08 -0.0065535348 0 3794400 -0.0065535377 -0.0065535377 -1.0414534e-06 -3.249551e-07 -2.7268026e-06 -7.2602571e-08 -0.0065535377 0 3794500 -0.0065535406 -0.0065535406 -1.0275396e-06 -3.2102375e-07 -2.690404e-06 -7.1191006e-08 -0.0065535406 0 3794600 -0.0065535435 -0.0065535435 -1.0139182e-06 -3.1716873e-07 -2.6547042e-06 -6.9881623e-08 -0.0065535435 0 3794700 -0.0065535463 -0.0065535463 -1.0005813e-06 -3.1338807e-07 -2.619688e-06 -6.8667848e-08 -0.0065535463 0 3794800 -0.0065535491 -0.0065535491 -9.8752127e-07 -3.096799e-07 -2.5853404e-06 -6.7543473e-08 -0.0065535491 0 3794900 -0.0065535518 -0.0065535518 -9.7473062e-07 -3.0604238e-07 -2.5516468e-06 -6.6502657e-08 -0.0065535518 0 3795000 -0.0065535546 -0.0065535546 -9.6220218e-07 -3.0247372e-07 -2.5185929e-06 -6.5539901e-08 -0.0065535546 0 3795100 -0.0065535573 -0.0065535573 -9.49929e-07 -2.9897221e-07 -2.4861648e-06 -6.4649989e-08 -0.0065535573 0 3795200 -0.0065535599 -0.0065535599 -9.3790432e-07 -2.9553617e-07 -2.4543488e-06 -6.3828021e-08 -0.0065535599 0 3795300 -0.0065535626 -0.0065535626 -9.2612163e-07 -2.9216398e-07 -2.4231315e-06 -6.3069373e-08 -0.0065535626 0 3795400 -0.0065535652 -0.0065535652 -9.145746e-07 -2.888541e-07 -2.3925e-06 -6.2369696e-08 -0.0065535652 0 3795500 -0.0065535677 -0.0065535677 -9.0325711e-07 -2.8560497e-07 -2.3624415e-06 -6.1724891e-08 -0.0065535677 0 3795600 -0.0065535703 -0.0065535703 -8.9216321e-07 -2.8241512e-07 -2.3329434e-06 -6.1131078e-08 -0.0065535703 0 3795700 -0.0065535728 -0.0065535728 -8.8128716e-07 -2.7928311e-07 -2.3039937e-06 -6.0584633e-08 -0.0065535728 0 3795800 -0.0065535753 -0.0065535753 -8.706234e-07 -2.7620758e-07 -2.2755805e-06 -6.0082126e-08 -0.0065535753 0 3795900 -0.0065535777 -0.0065535777 -8.6016651e-07 -2.7318714e-07 -2.2476921e-06 -5.9620331e-08 -0.0065535777 0 3796000 -0.0065535802 -0.0065535802 -8.4991127e-07 -2.702205e-07 -2.2203171e-06 -5.919622e-08 -0.0065535802 0 3796100 -0.0065535826 -0.0065535826 -8.3985257e-07 -2.6730636e-07 -2.1934444e-06 -5.8806919e-08 -0.0065535826 0 3796200 -0.0065535849 -0.0065535849 -8.2998552e-07 -2.6444352e-07 -2.1670633e-06 -5.8449783e-08 -0.0065535849 0 3796300 -0.0065535873 -0.0065535873 -8.2030532e-07 -2.6163075e-07 -2.1411629e-06 -5.8122271e-08 -0.0065535873 0 3796400 -0.0065535896 -0.0065535896 -8.1080733e-07 -2.5886689e-07 -2.1157331e-06 -5.7822011e-08 -0.0065535896 0 3796500 -0.0065535919 -0.0065535919 -8.0148708e-07 -2.5615082e-07 -2.0907636e-06 -5.7546802e-08 -0.0065535919 0 3796600 -0.0065535942 -0.0065535942 -7.9234017e-07 -2.534814e-07 -2.0662446e-06 -5.7294532e-08 -0.0065535942 0 3796700 -0.0065535965 -0.0065535965 -7.8336238e-07 -2.5085759e-07 -2.0421663e-06 -5.7063252e-08 -0.0065535965 0 3796771 -0.0065535981 -0.0065535981 -7.7708857e-07 -2.490218e-07 -2.0253331e-06 -5.6910782e-08 -0.0065535981 0 Loop time of 43.3731 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655302065371 -0.00655359804086 -0.00655359806317 Force two-norm initial, final = 4.83873e-05 4.72239e-06 Force max component initial, final = 4.66054e-05 1.13025e-06 Final line search alpha, max atom move = 1 1.13025e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.057 | 39.057 | 39.057 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0184 | 1.0184 | 1.0184 | 0.0 | 2.35 Output | 0.0034308 | 0.0034308 | 0.0034308 | 0.0 | 0.01 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.25 Other | | 3.186 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3796771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3796771 -0.0065573534 -0.0065573534 -0.0052913756 0.00091128909 0.00029659188 -0.017082008 -0.0065573534 0 3796800 -0.00655737 -0.00655737 -8.6821099e-05 0.00063677613 0.00047151998 -0.0013687594 -0.00655737 0 3796900 -0.0065573859 -0.0065573859 -3.9701352e-06 1.0407834e-06 -9.1818493e-06 -3.7693396e-06 -0.0065573859 0 3797000 -0.0065574012 -0.0065574012 -3.8665792e-06 4.4689007e-07 -9.0331824e-06 -3.0134454e-06 -0.0065574012 0 3797100 -0.0065574159 -0.0065574159 -3.767383e-06 4.4482771e-07 -8.8700045e-06 -2.8769723e-06 -0.0065574159 0 3797200 -0.0065574302 -0.0065574302 -3.6717604e-06 4.4333903e-07 -8.7108411e-06 -2.7477793e-06 -0.0065574302 0 3797300 -0.0065574441 -0.0065574441 -3.5795564e-06 4.4148207e-07 -8.5549589e-06 -2.6251922e-06 -0.0065574441 0 3797400 -0.0065574575 -0.0065574575 -3.4906238e-06 4.3928425e-07 -8.4022876e-06 -2.508868e-06 -0.0065574575 0 3797500 -0.0065574705 -0.0065574705 -3.4048229e-06 4.3677348e-07 -8.2527607e-06 -2.3984816e-06 -0.0065574705 0 3797600 -0.0065574832 -0.0065574832 -3.3220207e-06 4.3397596e-07 -8.106313e-06 -2.2937251e-06 -0.0065574832 0 3797700 -0.0065574954 -0.0065574954 -3.2420904e-06 4.309163e-07 -7.9628808e-06 -2.1943068e-06 -0.0065574954 0 3797800 -0.0065575073 -0.0065575073 -3.1649113e-06 4.2761758e-07 -7.8224016e-06 -2.09995e-06 -0.0065575073 0 3797900 -0.0065575189 -0.0065575189 -3.0903686e-06 4.2410137e-07 -7.6848144e-06 -2.0103928e-06 -0.0065575189 0 3798000 -0.0065575301 -0.0065575301 -3.0183527e-06 4.2038799e-07 -7.5500593e-06 -1.9253867e-06 -0.0065575301 0 3798100 -0.0065575411 -0.0065575411 -2.9487592e-06 4.1649637e-07 -7.4180778e-06 -1.8446963e-06 -0.0065575411 0 3798200 -0.0065575517 -0.0065575517 -2.8814888e-06 4.1244433e-07 -7.2888124e-06 -1.7680984e-06 -0.0065575517 0 3798300 -0.006557562 -0.006557562 -2.8164467e-06 4.0824846e-07 -7.1622069e-06 -1.6953816e-06 -0.006557562 0 3798400 -0.0065575721 -0.0065575721 -2.7535423e-06 4.0392439e-07 -7.0382062e-06 -1.6263452e-06 -0.0065575721 0 3798500 -0.0065575819 -0.0065575819 -2.6926896e-06 3.9948666e-07 -6.9167563e-06 -1.5607992e-06 -0.0065575819 0 3798600 -0.0065575914 -0.0065575914 -2.6338062e-06 3.9494887e-07 -6.7978043e-06 -1.4985633e-06 -0.0065575914 0 3798700 -0.0065576007 -0.0065576007 -2.5768137e-06 3.9032376e-07 -6.6812982e-06 -1.4394667e-06 -0.0065576007 0 3798800 -0.0065576097 -0.0065576097 -2.5216372e-06 3.8562319e-07 -6.5671874e-06 -1.3833474e-06 -0.0065576097 0 3798900 -0.0065576186 -0.0065576186 -2.4682051e-06 3.8085826e-07 -6.4554218e-06 -1.3300518e-06 -0.0065576186 0 3799000 -0.0065576272 -0.0065576272 -2.4164492e-06 3.7603928e-07 -6.3459527e-06 -1.2794341e-06 -0.0065576272 0 3799100 -0.0065576356 -0.0065576356 -2.3663043e-06 3.711759e-07 -6.2387323e-06 -1.2313565e-06 -0.0065576356 0 3799200 -0.0065576438 -0.0065576438 -2.317708e-06 3.6627709e-07 -6.1337134e-06 -1.1856878e-06 -0.0065576438 0 3799300 -0.0065576518 -0.0065576518 -2.270601e-06 3.613512e-07 -6.0308502e-06 -1.1423039e-06 -0.0065576518 0 3799400 -0.0065576597 -0.0065576597 -2.2249262e-06 3.5640597e-07 -5.9300976e-06 -1.1010871e-06 -0.0065576597 0 3799500 -0.0065576673 -0.0065576673 -2.1806294e-06 3.5144861e-07 -5.8314113e-06 -1.0619257e-06 -0.0065576673 0 3799600 -0.0065576748 -0.0065576748 -2.1376586e-06 3.4648579e-07 -5.7347479e-06 -1.0247137e-06 -0.0065576748 0 3799700 -0.0065576821 -0.0065576821 -2.095964e-06 3.4152373e-07 -5.640065e-06 -9.8935089e-07 -0.0065576821 0 3799800 -0.0065576892 -0.0065576892 -2.0554982e-06 3.3656815e-07 -5.5473208e-06 -9.5574188e-07 -0.0065576892 0 3799900 -0.0065576962 -0.0065576962 -2.0162156e-06 3.3162434e-07 -5.4564747e-06 -9.2379638e-07 -0.0065576962 0 3800000 -0.0065577031 -0.0065577031 -1.9780727e-06 3.2669721e-07 -5.3674865e-06 -8.9342872e-07 -0.0065577031 0 3800100 -0.0065577098 -0.0065577098 -1.9410278e-06 3.2179125e-07 -5.280317e-06 -8.6455766e-07 -0.0065577098 0 3800200 -0.0065577164 -0.0065577164 -1.9050411e-06 3.1691062e-07 -5.1949278e-06 -8.3710615e-07 -0.0065577164 0 3800300 -0.0065577228 -0.0065577228 -1.8700744e-06 3.1205915e-07 -5.1112812e-06 -8.1100109e-07 -0.0065577228 0 3800400 -0.0065577291 -0.0065577291 -1.836091e-06 3.072403e-07 -5.0293402e-06 -7.8617317e-07 -0.0065577291 0 3800500 -0.0065577353 -0.0065577353 -1.803056e-06 3.0245728e-07 -4.9490687e-06 -7.6255664e-07 -0.0065577353 0 3800600 -0.0065577414 -0.0065577414 -1.7709357e-06 2.9771301e-07 -4.8704311e-06 -7.4008914e-07 -0.0065577414 0 3800700 -0.0065577473 -0.0065577473 -1.7396981e-06 2.9301014e-07 -4.7933928e-06 -7.1871155e-07 -0.0065577473 0 3800800 -0.0065577532 -0.0065577532 -1.7093121e-06 2.8835108e-07 -4.7179196e-06 -6.9836773e-07 -0.0065577532 0 3800900 -0.0065577589 -0.0065577589 -1.6797482e-06 2.8373799e-07 -4.6439782e-06 -6.790045e-07 -0.0065577589 0 3801000 -0.0065577645 -0.0065577645 -1.6509781e-06 2.7917285e-07 -4.5715359e-06 -6.6057139e-07 -0.0065577645 0 3801100 -0.0065577701 -0.0065577701 -1.6229746e-06 2.7465741e-07 -4.5005606e-06 -6.4302049e-07 -0.0065577701 0 3801200 -0.0065577755 -0.0065577755 -1.5957114e-06 2.7019322e-07 -4.4310211e-06 -6.2630644e-07 -0.0065577755 0 3801300 -0.0065577808 -0.0065577808 -1.5691636e-06 2.6578168e-07 -4.3628864e-06 -6.1038614e-07 -0.0065577808 0 3801400 -0.0065577861 -0.0065577861 -1.5433071e-06 2.6142402e-07 -4.2961266e-06 -5.9521874e-07 -0.0065577861 0 3801500 -0.0065577912 -0.0065577912 -1.5181188e-06 2.571213e-07 -4.2307121e-06 -5.8076551e-07 -0.0065577912 0 3801600 -0.0065577963 -0.0065577963 -1.4935765e-06 2.5287444e-07 -4.1666141e-06 -5.6698968e-07 -0.0065577963 0 3801700 -0.0065578013 -0.0065578013 -1.4696588e-06 2.4868423e-07 -4.1038043e-06 -5.5385639e-07 -0.0065578013 0 3801800 -0.0065578062 -0.0065578062 -1.4463454e-06 2.4455132e-07 -4.0422549e-06 -5.4133259e-07 -0.0065578062 0 3801900 -0.006557811 -0.006557811 -1.4236165e-06 2.4047627e-07 -3.9819388e-06 -5.2938689e-07 -0.006557811 0 3802000 -0.0065578158 -0.0065578158 -1.4014532e-06 2.364595e-07 -3.9228295e-06 -5.1798953e-07 -0.0065578158 0 3802100 -0.0065578205 -0.0065578205 -1.3798373e-06 2.3250133e-07 -3.8649009e-06 -5.0711233e-07 -0.0065578205 0 3802200 -0.0065578251 -0.0065578251 -1.3587514e-06 2.2860202e-07 -3.8081277e-06 -4.9672851e-07 -0.0065578251 0 3802300 -0.0065578296 -0.0065578296 -1.3381786e-06 2.247617e-07 -3.7524848e-06 -4.8681268e-07 -0.0065578296 0 3802400 -0.0065578341 -0.0065578341 -1.3181027e-06 2.2098043e-07 -3.6979478e-06 -4.7734076e-07 -0.0065578341 0 3802500 -0.0065578385 -0.0065578385 -1.2985082e-06 2.1725822e-07 -3.6444929e-06 -4.6828993e-07 -0.0065578385 0 3802600 -0.0065578428 -0.0065578428 -1.2793801e-06 2.1359497e-07 -3.5920966e-06 -4.5963851e-07 -0.0065578428 0 3802700 -0.0065578471 -0.0065578471 -1.2607039e-06 2.0999054e-07 -3.5407362e-06 -4.5136597e-07 -0.0065578471 0 3802800 -0.0065578513 -0.0065578513 -1.2424657e-06 2.0644472e-07 -3.4903891e-06 -4.4345282e-07 -0.0065578513 0 3802900 -0.0065578555 -0.0065578555 -1.2246522e-06 2.0295725e-07 -3.4410334e-06 -4.3588059e-07 -0.0065578555 0 3803000 -0.0065578596 -0.0065578596 -1.2072505e-06 1.9952783e-07 -3.3926477e-06 -4.2863174e-07 -0.0065578596 0 3803100 -0.0065578636 -0.0065578636 -1.1902482e-06 1.9615609e-07 -3.345211e-06 -4.2168966e-07 -0.0065578636 0 3803200 -0.0065578676 -0.0065578676 -1.1736332e-06 1.9284163e-07 -3.2987027e-06 -4.1503858e-07 -0.0065578676 0 3803300 -0.0065578716 -0.0065578716 -1.1573941e-06 1.89584e-07 -3.2531027e-06 -4.0866355e-07 -0.0065578716 0 3803400 -0.0065578755 -0.0065578755 -1.1415197e-06 1.8638274e-07 -3.2083913e-06 -4.025504e-07 -0.0065578755 0 3803500 -0.0065578793 -0.0065578793 -1.1259992e-06 1.8323733e-07 -3.1645494e-06 -3.9668569e-07 -0.0065578793 0 3803600 -0.0065578831 -0.0065578831 -1.1108225e-06 1.8014724e-07 -3.1215579e-06 -3.9105666e-07 -0.0065578831 0 3803700 -0.0065578868 -0.0065578868 -1.0959793e-06 1.7711189e-07 -3.0793986e-06 -3.8565122e-07 -0.0065578868 0 3803800 -0.0065578905 -0.0065578905 -1.0814602e-06 1.741307e-07 -3.0380534e-06 -3.8045791e-07 -0.0065578905 0 3803900 -0.0065578942 -0.0065578942 -1.0672558e-06 1.7120307e-07 -2.9975046e-06 -3.7546585e-07 -0.0065578942 0 3804000 -0.0065578978 -0.0065578978 -1.0533572e-06 1.6832836e-07 -2.9577351e-06 -3.7066475e-07 -0.0065578978 0 3804100 -0.0065579014 -0.0065579014 -1.0397556e-06 1.6550592e-07 -2.9187278e-06 -3.6604484e-07 -0.0065579014 0 3804200 -0.0065579049 -0.0065579049 -1.0264427e-06 1.6273509e-07 -2.8804664e-06 -3.6159682e-07 -0.0065579049 0 3804300 -0.0065579084 -0.0065579084 -1.0134105e-06 1.600152e-07 -2.8429347e-06 -3.5731192e-07 -0.0065579084 0 3804400 -0.0065579118 -0.0065579118 -1.000651e-06 1.5734557e-07 -2.8061168e-06 -3.5318182e-07 -0.0065579118 0 3804500 -0.0065579152 -0.0065579152 -9.8815685e-07 1.5472549e-07 -2.7699974e-06 -3.4919861e-07 -0.0065579152 0 3804600 -0.0065579186 -0.0065579186 -9.7592063e-07 1.5215427e-07 -2.7345614e-06 -3.4535481e-07 -0.0065579186 0 3804700 -0.0065579219 -0.0065579219 -9.6393532e-07 1.4963121e-07 -2.6997939e-06 -3.4164331e-07 -0.0065579219 0 3804800 -0.0065579252 -0.0065579252 -9.5219411e-07 1.4715557e-07 -2.6656805e-06 -3.380574e-07 -0.0065579252 0 3804900 -0.0065579284 -0.0065579284 -9.4069038e-07 1.4472665e-07 -2.6322071e-06 -3.3459068e-07 -0.0065579284 0 3805000 -0.0065579317 -0.0065579317 -9.2941778e-07 1.4234372e-07 -2.5993599e-06 -3.3123712e-07 -0.0065579317 0 3805100 -0.0065579348 -0.0065579348 -9.1837012e-07 1.4000607e-07 -2.5671254e-06 -3.2799097e-07 -0.0065579348 0 3805200 -0.006557938 -0.006557938 -9.0754143e-07 1.3771295e-07 -2.5354904e-06 -3.2484683e-07 -0.006557938 0 3805300 -0.0065579411 -0.0065579411 -8.9692594e-07 1.3546367e-07 -2.504442e-06 -3.2179951e-07 -0.0065579411 0 3805400 -0.0065579442 -0.0065579442 -8.8651804e-07 1.3325749e-07 -2.4739674e-06 -3.1884417e-07 -0.0065579442 0 3805500 -0.0065579472 -0.0065579472 -8.7631232e-07 1.3109369e-07 -2.4440545e-06 -3.1597615e-07 -0.0065579472 0 3805600 -0.0065579502 -0.0065579502 -8.6630355e-07 1.2897157e-07 -2.4146911e-06 -3.1319109e-07 -0.0065579502 0 3805700 -0.0065579532 -0.0065579532 -8.5648662e-07 1.268904e-07 -2.3858654e-06 -3.1048483e-07 -0.0065579532 0 3805800 -0.0065579562 -0.0065579562 -8.4685663e-07 1.2484948e-07 -2.3575659e-06 -3.0785344e-07 -0.0065579562 0 3805900 -0.0065579591 -0.0065579591 -8.3740881e-07 1.2284809e-07 -2.3297813e-06 -3.0529318e-07 -0.0065579591 0 3806000 -0.006557962 -0.006557962 -8.2813854e-07 1.2088555e-07 -2.3025006e-06 -3.0280052e-07 -0.006557962 0 3806100 -0.0065579649 -0.0065579649 -8.1904134e-07 1.1896115e-07 -2.275713e-06 -3.0037212e-07 -0.0065579649 0 3806200 -0.0065579677 -0.0065579677 -8.1011286e-07 1.1707421e-07 -2.249408e-06 -2.980048e-07 -0.0065579677 0 3806300 -0.0065579706 -0.0065579706 -8.0134891e-07 1.1522405e-07 -2.2235752e-06 -2.9569556e-07 -0.0065579706 0 3806400 -0.0065579734 -0.0065579734 -7.927454e-07 1.1340999e-07 -2.1982046e-06 -2.9344157e-07 -0.0065579734 0 3806500 -0.0065579761 -0.0065579761 -7.8429837e-07 1.1163137e-07 -2.1732864e-06 -2.912401e-07 -0.0065579761 0 3806600 -0.0065579789 -0.0065579789 -7.7600398e-07 1.0988752e-07 -2.1488108e-06 -2.8908861e-07 -0.0065579789 0 3806700 -0.0065579816 -0.0065579816 -7.6785852e-07 1.0817779e-07 -2.1247686e-06 -2.869847e-07 -0.0065579816 0 3806771 -0.0065579835 -0.0065579835 -7.6216365e-07 1.0698425e-07 -2.1079567e-06 -2.8551853e-07 -0.0065579835 0 Loop time of 43.5131 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655735337553 -0.00655798345917 -0.00655798348601 Force two-norm initial, final = 4.6967e-05 5.18028e-06 Force max component initial, final = 4.5152e-05 1.2192e-06 Final line search alpha, max atom move = 1 1.2192e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.389 | 39.389 | 39.389 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79528 | 0.79528 | 0.79528 | 0.0 | 1.83 Output | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 0.01 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.25 Other | | 3.217 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3806771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3806771 -0.0065617002 -0.0065617002 -0.0051845279 0.00011522952 0.0004226966 -0.01609151 -0.0065617002 0 3806800 -0.0065617151 -0.0065617151 -8.3745813e-05 0.00051216508 0.00051159495 -0.0012749975 -0.0065617151 0 3806900 -0.00656173 -0.00656173 -3.3362004e-06 2.1114067e-06 -8.2825854e-06 -3.8374224e-06 -0.00656173 0 3807000 -0.0065617444 -0.0065617444 -3.2512017e-06 1.7362807e-06 -8.3524557e-06 -3.13743e-06 -0.0065617444 0 3807100 -0.0065617583 -0.0065617583 -3.1696029e-06 1.7117356e-06 -8.2044061e-06 -3.0161382e-06 -0.0065617583 0 3807200 -0.0065617718 -0.0065617718 -3.0909738e-06 1.6876273e-06 -8.0594886e-06 -2.90106e-06 -0.0065617718 0 3807300 -0.006561785 -0.006561785 -3.0151846e-06 1.6636228e-06 -7.9175655e-06 -2.791611e-06 -0.006561785 0 3807400 -0.0065617977 -0.0065617977 -2.9421122e-06 1.6397407e-06 -7.7785736e-06 -2.6875036e-06 -0.0065617977 0 3807500 -0.0065618102 -0.0065618102 -2.8716393e-06 1.6159988e-06 -7.6424515e-06 -2.5884651e-06 -0.0065618102 0 3807600 -0.0065618222 -0.0065618222 -2.8036543e-06 1.5924135e-06 -7.5091393e-06 -2.4942372e-06 -0.0065618222 0 3807700 -0.006561834 -0.006561834 -2.7380511e-06 1.5689996e-06 -7.3785781e-06 -2.4045749e-06 -0.006561834 0 3807800 -0.0065618454 -0.0065618454 -2.6747285e-06 1.5457707e-06 -7.2507104e-06 -2.3192459e-06 -0.0065618454 0 3807900 -0.0065618565 -0.0065618565 -2.6135902e-06 1.5227393e-06 -7.12548e-06 -2.2380299e-06 -0.0065618565 0 3808000 -0.0065618674 -0.0065618674 -2.5545444e-06 1.4999166e-06 -7.0028318e-06 -2.1607181e-06 -0.0065618674 0 3808100 -0.0065618779 -0.0065618779 -2.4975038e-06 1.4773128e-06 -6.8827117e-06 -2.0871125e-06 -0.0065618779 0 3808200 -0.0065618882 -0.0065618882 -2.442385e-06 1.4549372e-06 -6.7650669e-06 -2.0170251e-06 -0.0065618882 0 3808300 -0.0065618982 -0.0065618982 -2.3891085e-06 1.432798e-06 -6.6498457e-06 -1.950278e-06 -0.0065618982 0 3808400 -0.006561908 -0.006561908 -2.3375989e-06 1.4109026e-06 -6.5369972e-06 -1.886702e-06 -0.006561908 0 3808500 -0.0065619176 -0.0065619176 -2.2877838e-06 1.3892576e-06 -6.4264718e-06 -1.8261371e-06 -0.0065619176 0 3808600 -0.0065619269 -0.0065619269 -2.2395944e-06 1.3678687e-06 -6.3182208e-06 -1.7684311e-06 -0.0065619269 0 3808700 -0.006561936 -0.006561936 -2.1929651e-06 1.3467411e-06 -6.2121964e-06 -1.71344e-06 -0.006561936 0 3808800 -0.0065619449 -0.0065619449 -2.1478332e-06 1.3258792e-06 -6.108352e-06 -1.6610268e-06 -0.0065619449 0 3808900 -0.0065619536 -0.0065619536 -2.104139e-06 1.3052867e-06 -6.0066418e-06 -1.6110619e-06 -0.0065619536 0 3809000 -0.0065619621 -0.0065619621 -2.0618253e-06 1.2849668e-06 -5.9070207e-06 -1.5634222e-06 -0.0065619621 0 3809100 -0.0065619704 -0.0065619704 -2.0208378e-06 1.2649222e-06 -5.809445e-06 -1.5179907e-06 -0.0065619704 0 3809200 -0.0065619785 -0.0065619785 -1.9811244e-06 1.245155e-06 -5.7138714e-06 -1.4746568e-06 -0.0065619785 0 3809300 -0.0065619865 -0.0065619865 -1.9426354e-06 1.2256668e-06 -5.6202578e-06 -1.4333153e-06 -0.0065619865 0 3809400 -0.0065619943 -0.0065619943 -1.9053234e-06 1.2064589e-06 -5.5285627e-06 -1.3938663e-06 -0.0065619943 0 3809500 -0.0065620019 -0.0065620019 -1.869143e-06 1.187532e-06 -5.4387456e-06 -1.3562153e-06 -0.0065620019 0 3809600 -0.0065620094 -0.0065620094 -1.8340509e-06 1.1688865e-06 -5.3507668e-06 -1.3202723e-06 -0.0065620094 0 3809700 -0.0065620167 -0.0065620167 -1.8000057e-06 1.1505225e-06 -5.2645874e-06 -1.2859521e-06 -0.0065620167 0 3809800 -0.0065620239 -0.0065620239 -1.7669677e-06 1.1324398e-06 -5.1801691e-06 -1.2531738e-06 -0.0065620239 0 3809900 -0.0065620309 -0.0065620309 -1.7348992e-06 1.1146376e-06 -5.0974745e-06 -1.2218606e-06 -0.0065620309 0 3810000 -0.0065620378 -0.0065620378 -1.7037638e-06 1.0971153e-06 -5.0164671e-06 -1.1919396e-06 -0.0065620378 0 3810100 -0.0065620446 -0.0065620446 -1.673527e-06 1.0798715e-06 -4.937111e-06 -1.1633416e-06 -0.0065620446 0 3810200 -0.0065620513 -0.0065620513 -1.6441556e-06 1.062905e-06 -4.859371e-06 -1.1360009e-06 -0.0065620513 0 3810300 -0.0065620578 -0.0065620578 -1.6156179e-06 1.0462142e-06 -4.7832126e-06 -1.1098553e-06 -0.0065620578 0 3810400 -0.0065620642 -0.0065620642 -1.5878834e-06 1.0297973e-06 -4.7086021e-06 -1.0848455e-06 -0.0065620642 0 3810500 -0.0065620705 -0.0065620705 -1.5609232e-06 1.0136522e-06 -4.6355064e-06 -1.0609154e-06 -0.0065620705 0 3810600 -0.0065620767 -0.0065620767 -1.5347094e-06 9.9777684e-07 -4.5638932e-06 -1.0380117e-06 -0.0065620767 0 3810700 -0.0065620828 -0.0065620828 -1.5092152e-06 9.8216891e-07 -4.4937307e-06 -1.0160838e-06 -0.0065620828 0 3810800 -0.0065620888 -0.0065620888 -1.4844152e-06 9.6682595e-07 -4.4249878e-06 -9.9508362e-07 -0.0065620888 0 3810900 -0.0065620947 -0.0065620947 -1.4602848e-06 9.5174535e-07 -4.3576342e-06 -9.7496555e-07 -0.0065620947 0 3811000 -0.0065621005 -0.0065621005 -1.4368006e-06 9.3692444e-07 -4.2916399e-06 -9.5568626e-07 -0.0065621005 0 3811100 -0.0065621062 -0.0065621062 -1.41394e-06 9.2236041e-07 -4.2269758e-06 -9.3720464e-07 -0.0065621062 0 3811200 -0.0065621118 -0.0065621118 -1.3916816e-06 9.0805035e-07 -4.1636133e-06 -9.1948166e-07 -0.0065621118 0 3811300 -0.0065621173 -0.0065621173 -1.3700045e-06 8.9399128e-07 -4.1015245e-06 -9.0248024e-07 -0.0065621173 0 3811400 -0.0065621227 -0.0065621227 -1.3488889e-06 8.8018017e-07 -4.0406818e-06 -8.8616517e-07 -0.0065621227 0 3811500 -0.0065621281 -0.0065621281 -1.3283159e-06 8.6661387e-07 -3.9810585e-06 -8.7050305e-07 -0.0065621281 0 3811600 -0.0065621334 -0.0065621334 -1.308267e-06 8.5328921e-07 -3.9226282e-06 -8.554621e-07 -0.0065621334 0 3811700 -0.0065621386 -0.0065621386 -1.2887248e-06 8.4020299e-07 -3.8653653e-06 -8.4101221e-07 -0.0065621386 0 3811800 -0.0065621437 -0.0065621437 -1.2696724e-06 8.2735192e-07 -3.8092445e-06 -8.2712472e-07 -0.0065621437 0 3811900 -0.0065621487 -0.0065621487 -1.2510936e-06 8.1473269e-07 -3.7542412e-06 -8.1377247e-07 -0.0065621487 0 3812000 -0.0065621537 -0.0065621537 -1.2329729e-06 8.02342e-07 -3.7003312e-06 -8.0092963e-07 -0.0065621537 0 3812100 -0.0065621586 -0.0065621586 -1.2152954e-06 7.9017648e-07 -3.6474909e-06 -7.8857167e-07 -0.0065621586 0 3812200 -0.0065621635 -0.0065621635 -1.1980466e-06 7.7823277e-07 -3.5956972e-06 -7.7667532e-07 -0.0065621635 0 3812300 -0.0065621682 -0.0065621682 -1.1812128e-06 7.665075e-07 -3.5449274e-06 -7.6521843e-07 -0.0065621682 0 3812400 -0.006562173 -0.006562173 -1.1647807e-06 7.5499727e-07 -3.4951594e-06 -7.5418001e-07 -0.006562173 0 3812500 -0.0065621776 -0.0065621776 -1.1487376e-06 7.4369869e-07 -3.4463714e-06 -7.4354006e-07 -0.0065621776 0 3812600 -0.0065621822 -0.0065621822 -1.1330712e-06 7.326084e-07 -3.3985423e-06 -7.3327967e-07 -0.0065621822 0 3812700 -0.0065621868 -0.0065621868 -1.1177697e-06 7.2172301e-07 -3.3516513e-06 -7.2338079e-07 -0.0065621868 0 3812800 -0.0065621912 -0.0065621912 -1.1028218e-06 7.1103915e-07 -3.3056781e-06 -7.1382633e-07 -0.0065621912 0 3812900 -0.0065621957 -0.0065621957 -1.0882164e-06 7.0055346e-07 -3.2606027e-06 -7.0460002e-07 -0.0065621957 0 3813000 -0.0065622 -0.0065622 -1.0739432e-06 6.9026261e-07 -3.2164058e-06 -6.9568641e-07 -0.0065622 0 3813100 -0.0065622043 -0.0065622043 -1.0599919e-06 6.8016327e-07 -3.1730683e-06 -6.8707085e-07 -0.0065622043 0 3813200 -0.0065622086 -0.0065622086 -1.0463529e-06 6.7025215e-07 -3.1305715e-06 -6.7873937e-07 -0.0065622086 0 3813300 -0.0065622128 -0.0065622128 -1.0330167e-06 6.6052598e-07 -3.0888973e-06 -6.7067874e-07 -0.0065622128 0 3813400 -0.006562217 -0.006562217 -1.0199742e-06 6.509815e-07 -3.0480277e-06 -6.6287637e-07 -0.006562217 0 3813500 -0.0065622211 -0.0065622211 -1.0072168e-06 6.4161549e-07 -3.0079455e-06 -6.5532029e-07 -0.0065622211 0 3813600 -0.0065622252 -0.0065622252 -9.9473596e-07 6.3242476e-07 -2.9686335e-06 -6.4799913e-07 -0.0065622252 0 3813700 -0.0065622292 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-0.0065622636 -8.8349237e-07 5.4947996e-07 -2.6143798e-06 -5.8557725e-07 -0.0065622636 0 3814700 -0.0065622672 -0.0065622672 -8.7357738e-07 5.4201655e-07 -2.5825158e-06 -5.8023292e-07 -0.0065622672 0 3814800 -0.0065622708 -0.0065622708 -8.6385843e-07 5.346929e-07 -2.5512442e-06 -5.7502396e-07 -0.0065622708 0 3814900 -0.0065622744 -0.0065622744 -8.5433021e-07 5.275063e-07 -2.5205524e-06 -5.6994449e-07 -0.0065622744 0 3815000 -0.0065622779 -0.0065622779 -8.4498757e-07 5.204541e-07 -2.4904279e-06 -5.6498889e-07 -0.0065622779 0 3815100 -0.0065622814 -0.0065622814 -8.3582554e-07 5.1353365e-07 -2.4608584e-06 -5.6015186e-07 -0.0065622814 0 3815200 -0.0065622848 -0.0065622848 -8.2683933e-07 5.0674242e-07 -2.4318321e-06 -5.5542834e-07 -0.0065622848 0 3815300 -0.0065622883 -0.0065622883 -8.1802428e-07 5.0007782e-07 -2.4033372e-06 -5.508135e-07 -0.0065622883 0 3815400 -0.0065622916 -0.0065622916 -8.0937589e-07 4.9353739e-07 -2.3753623e-06 -5.4630278e-07 -0.0065622916 0 3815500 -0.006562295 -0.006562295 -8.0088982e-07 4.8711865e-07 -2.3478963e-06 -5.4189182e-07 -0.006562295 0 3815600 -0.0065622983 -0.0065622983 -7.9256187e-07 4.808192e-07 -2.3209283e-06 -5.3757649e-07 -0.0065622983 0 3815700 -0.0065623016 -0.0065623016 -7.8438794e-07 4.7463665e-07 -2.2944476e-06 -5.3335283e-07 -0.0065623016 0 3815800 -0.0065623049 -0.0065623049 -7.7636409e-07 4.685687e-07 -2.2684439e-06 -5.2921709e-07 -0.0065623049 0 3815900 -0.0065623081 -0.0065623081 -7.684865e-07 4.6261302e-07 -2.2429068e-06 -5.2516571e-07 -0.0065623081 0 3816000 -0.0065623113 -0.0065623113 -7.6075147e-07 4.5676739e-07 -2.2178265e-06 -5.2119529e-07 -0.0065623113 0 3816100 -0.0065623145 -0.0065623145 -7.5315541e-07 4.510296e-07 -2.1931932e-06 -5.1730262e-07 -0.0065623145 0 3816200 -0.0065623177 -0.0065623177 -7.4569486e-07 4.4539745e-07 -2.1689974e-06 -5.134846e-07 -0.0065623177 0 3816300 -0.0065623208 -0.0065623208 -7.3836643e-07 4.3986884e-07 -2.1452298e-06 -5.097383e-07 -0.0065623208 0 3816400 -0.0065623239 -0.0065623239 -7.3116687e-07 4.3444167e-07 -2.1218813e-06 -5.0606096e-07 -0.0065623239 0 3816500 -0.006562327 -0.006562327 -7.2409301e-07 4.2911389e-07 -2.098943e-06 -5.0244989e-07 -0.006562327 0 3816600 -0.00656233 -0.00656233 -7.1714179e-07 4.2388347e-07 -2.0764062e-06 -4.989026e-07 -0.00656233 0 3816700 -0.0065623331 -0.0065623331 -7.1031023e-07 4.1874845e-07 -2.0542625e-06 -4.9541665e-07 -0.0065623331 0 3816771 -0.0065623352 -0.0065623352 -7.0553088e-07 4.1515943e-07 -2.0387744e-06 -4.9297763e-07 -0.0065623352 0 Loop time of 43.7732 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656170020225 -0.00656233517493 -0.00656233520489 Force two-norm initial, final = 4.42691e-05 5.47328e-06 Force max component initial, final = 4.25146e-05 1.26181e-06 Final line search alpha, max atom move = 1 1.26181e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.137 | 39.137 | 39.137 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.02 | 1.02 | 1.02 | 0.0 | 2.33 Output | 0.023879 | 0.023879 | 0.023879 | 0.0 | 0.05 Modify | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.03 Other | | 3.581 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3816771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3816771 -0.0065652333 -0.0065652333 -0.0039778052 -0.00062425232 0.0012683403 -0.012577504 -0.0065652333 0 3816800 -0.0065652433 -0.0065652433 -6.3592935e-05 0.00025925408 0.00055428441 -0.0010043173 -0.0065652433 0 3816900 -0.006565255 -0.006565255 -2.4066574e-06 2.134549e-06 -6.2543314e-06 -3.1001897e-06 -0.006565255 0 3817000 -0.0065652662 -0.0065652662 -2.3484644e-06 2.2259027e-06 -6.7055474e-06 -2.5657485e-06 -0.0065652662 0 3817100 -0.0065652772 -0.0065652772 -2.2922879e-06 2.1914249e-06 -6.5874747e-06 -2.480814e-06 -0.0065652772 0 3817200 -0.0065652879 -0.0065652879 -2.2381762e-06 2.1565593e-06 -6.4709419e-06 -2.4001458e-06 -0.0065652879 0 3817300 -0.0065652983 -0.0065652983 -2.1860381e-06 2.1221391e-06 -6.3569055e-06 -2.323348e-06 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-0.0065657652 -0.0065657652 -6.070701e-07 5.5945338e-07 -1.7732726e-06 -6.0739111e-07 -0.0065657652 0 3826500 -0.0065657681 -0.0065657681 -6.0194273e-07 5.5306437e-07 -1.7552711e-06 -6.0362151e-07 -0.0065657681 0 3826600 -0.0065657711 -0.0065657711 -5.9689842e-07 5.4679126e-07 -1.7375813e-06 -5.9990527e-07 -0.0065657711 0 3826700 -0.006565774 -0.006565774 -5.9193518e-07 5.4063162e-07 -1.7201965e-06 -5.9624069e-07 -0.006565774 0 3826771 -0.0065657761 -0.0065657761 -5.8845944e-07 5.3632584e-07 -1.7080349e-06 -5.9366931e-07 -0.0065657761 0 Loop time of 43.5965 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065652333477 -0.00656577602884 -0.00656577605779 Force two-norm initial, final = 3.51466e-05 5.38043e-06 Force max component initial, final = 3.32162e-05 1.1979e-06 Final line search alpha, max atom move = 1 1.1979e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.414 | 39.414 | 39.414 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99551 | 0.99551 | 0.99551 | 0.0 | 2.28 Output | 0.060635 | 0.060635 | 0.060635 | 0.0 | 0.14 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 3.095 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3826771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3826771 -0.0065677567 -0.0065677567 -0.0027045382 -0.0016390303 0.0019506291 -0.0084252134 -0.0065677567 0 3826800 -0.0065677621 -0.0065677621 -4.2708451e-05 -3.9559536e-05 0.00057833172 -0.00066689754 -0.0065677621 0 3826900 -0.0065677694 -0.0065677694 -1.4580198e-06 1.086658e-06 -3.5364141e-06 -1.9243032e-06 -0.0065677694 0 3827000 -0.0065677766 -0.0065677766 -1.4276572e-06 1.7259191e-06 -4.4084419e-06 -1.6004486e-06 -0.0065677766 0 3827100 -0.0065677836 -0.0065677836 -1.3978331e-06 1.6985213e-06 -4.3328192e-06 -1.5592013e-06 -0.0065677836 0 3827200 -0.0065677904 -0.0065677904 -1.3690763e-06 1.6694811e-06 -4.256728e-06 -1.5199819e-06 -0.0065677904 0 3827300 -0.0065677971 -0.0065677971 -1.3413408e-06 1.6409431e-06 -4.1823473e-06 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-6.0094302e-07 -0.0065681174 0 3835500 -0.00656812 -0.00656812 -4.921218e-07 4.8836981e-07 -1.3670194e-06 -5.9771584e-07 -0.00656812 0 3835600 -0.0065681227 -0.0065681227 -4.8843492e-07 4.8285177e-07 -1.3536283e-06 -5.945282e-07 -0.0065681227 0 3835700 -0.0065681253 -0.0065681253 -4.8480515e-07 4.7743661e-07 -1.3404731e-06 -5.9137891e-07 -0.0065681253 0 3835800 -0.0065681279 -0.0065681279 -4.8123112e-07 4.7212208e-07 -1.3275486e-06 -5.882668e-07 -0.0065681279 0 3835900 -0.0065681305 -0.0065681305 -4.7771152e-07 4.6690596e-07 -1.3148497e-06 -5.8519081e-07 -0.0065681305 0 3836000 -0.0065681331 -0.0065681331 -4.7424502e-07 4.6178613e-07 -1.3023714e-06 -5.8214984e-07 -0.0065681331 0 3836100 -0.0065681356 -0.0065681356 -4.7083042e-07 4.5676043e-07 -1.2901088e-06 -5.7914294e-07 -0.0065681356 0 3836200 -0.0065681382 -0.0065681382 -4.6746648e-07 4.5182685e-07 -1.2780572e-06 -5.7616911e-07 -0.0065681382 0 3836300 -0.0065681407 -0.0065681407 -4.6415202e-07 4.4698335e-07 -1.2662119e-06 -5.7322747e-07 -0.0065681407 0 3836400 -0.0065681432 -0.0065681432 -4.6088593e-07 4.4222797e-07 -1.2545686e-06 -5.7031714e-07 -0.0065681432 0 3836500 -0.0065681457 -0.0065681457 -4.5766708e-07 4.3755878e-07 -1.2431227e-06 -5.6743729e-07 -0.0065681457 0 3836600 -0.0065681482 -0.0065681482 -4.5449442e-07 4.3297391e-07 -1.23187e-06 -5.6458713e-07 -0.0065681482 0 3836700 -0.0065681506 -0.0065681506 -4.5136689e-07 4.2847152e-07 -1.2208063e-06 -5.6176588e-07 -0.0065681506 0 3836771 -0.0065681524 -0.0065681524 -4.4917319e-07 4.2532392e-07 -1.2130635e-06 -5.5977996e-07 -0.0065681524 0 Loop time of 43.684 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656775669751 -0.00656815236863 -0.00656815239314 Force two-norm initial, final = 2.47878e-05 4.95067e-06 Force max component initial, final = 2.22431e-05 1.04137e-06 Final line search alpha, max atom move = 1 1.04137e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.395 | 39.395 | 39.395 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98293 | 0.98293 | 0.98293 | 0.0 | 2.25 Output | 0.019764 | 0.019764 | 0.019764 | 0.0 | 0.05 Modify | 0.088275 | 0.088275 | 0.088275 | 0.0 | 0.20 Other | | 3.198 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3836771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3836771 -0.0065689628 -0.0065689628 -0.0011302558 -0.002671371 0.0026692966 -0.003388693 -0.0065689628 0 3836800 -0.0065689651 -0.0065689651 -1.77244e-05 -0.00037357105 0.00058036822 -0.00025997036 -0.0065689651 0 3836900 -0.0065689686 -0.0065689686 -6.9141899e-07 -6.0117407e-07 -6.6511165e-07 -8.0797124e-07 -0.0065689686 0 3837000 -0.0065689721 -0.0065689721 -6.8274671e-07 6.3835399e-07 -1.9724226e-06 -7.1417152e-07 -0.0065689721 0 3837100 -0.0065689755 -0.0065689755 -6.7335866e-07 6.3059096e-07 -1.9445805e-06 -7.0608644e-07 -0.0065689755 0 3837200 -0.0065689788 -0.0065689788 -6.642448e-07 6.1951121e-07 -1.9139492e-06 -6.9829642e-07 -0.0065689788 0 3837300 -0.0065689822 -0.0065689822 -6.5539672e-07 6.0865958e-07 -1.8840178e-06 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-5.388626e-07 -0.006569083 0 3841000 -0.0065690854 -0.0065690854 -4.4706748e-07 3.366945e-07 -1.1416273e-06 -5.3626966e-07 -0.0065690854 0 3841100 -0.0065690878 -0.0065690878 -4.4346599e-07 3.3197132e-07 -1.1286523e-06 -5.3371697e-07 -0.0065690878 0 3841200 -0.0065690902 -0.0065690902 -4.3993122e-07 3.2734838e-07 -1.1159394e-06 -5.3120261e-07 -0.0065690902 0 3841300 -0.0065690926 -0.0065690926 -4.3646121e-07 3.2282336e-07 -1.1034822e-06 -5.2872483e-07 -0.0065690926 0 3841400 -0.006569095 -0.006569095 -4.330541e-07 3.1839397e-07 -1.0912744e-06 -5.2628192e-07 -0.006569095 0 3841500 -0.0065690973 -0.0065690973 -4.2970808e-07 3.1405794e-07 -1.0793099e-06 -5.2387232e-07 -0.0065690973 0 3841600 -0.0065690996 -0.0065690996 -4.264214e-07 3.0981313e-07 -1.0675828e-06 -5.2149454e-07 -0.0065690996 0 3841700 -0.006569102 -0.006569102 -4.2319239e-07 3.0565738e-07 -1.0560874e-06 -5.1914717e-07 -0.006569102 0 3841800 -0.0065691043 -0.0065691043 -4.2001944e-07 3.015886e-07 -1.044818e-06 -5.1682891e-07 -0.0065691043 0 3841900 -0.0065691066 -0.0065691066 -4.1690099e-07 2.9760476e-07 -1.0337692e-06 -5.1453851e-07 -0.0065691066 0 3842000 -0.0065691088 -0.0065691088 -4.1383553e-07 2.9370386e-07 -1.0229357e-06 -5.1227479e-07 -0.0065691088 0 3842100 -0.0065691111 -0.0065691111 -4.1082163e-07 2.8988396e-07 -1.0123122e-06 -5.1003665e-07 -0.0065691111 0 3842200 -0.0065691133 -0.0065691133 -4.0785789e-07 2.8614314e-07 -1.0018938e-06 -5.0782307e-07 -0.0065691133 0 3842300 -0.0065691156 -0.0065691156 -4.0494297e-07 2.8247956e-07 -9.916754e-07 -5.0563305e-07 -0.0065691156 0 3842400 -0.0065691178 -0.0065691178 -4.0207556e-07 2.7889141e-07 -9.8165237e-07 -5.0346572e-07 -0.0065691178 0 3842500 -0.00656912 -0.00656912 -3.9925441e-07 2.753769e-07 -9.7181998e-07 -5.0132016e-07 -0.00656912 0 3842600 -0.0065691222 -0.0065691222 -3.9647831e-07 2.7193432e-07 -9.6217369e-07 -4.9919556e-07 -0.0065691222 0 3842700 -0.0065691244 -0.0065691244 -3.9374609e-07 2.6856197e-07 -9.5270906e-07 -4.9709118e-07 -0.0065691244 0 3842800 -0.0065691266 -0.0065691266 -3.9105663e-07 2.6525821e-07 -9.4342181e-07 -4.9500629e-07 -0.0065691266 0 3842900 -0.0065691287 -0.0065691287 -3.8840882e-07 2.6202143e-07 -9.343077e-07 -4.9294019e-07 -0.0065691287 0 3843000 -0.0065691309 -0.0065691309 -3.8580163e-07 2.5885004e-07 -9.2536267e-07 -4.9089226e-07 -0.0065691309 0 3843100 -0.006569133 -0.006569133 -3.8323402e-07 2.5574253e-07 -9.1658271e-07 -4.8886188e-07 -0.006569133 0 3843200 -0.0065691352 -0.0065691352 -3.8070502e-07 2.526974e-07 -9.0796396e-07 -4.8684849e-07 -0.0065691352 0 3843300 -0.0065691373 -0.0065691373 -3.7821367e-07 2.4971317e-07 -8.9950261e-07 -4.8485156e-07 -0.0065691373 0 3843400 -0.0065691394 -0.0065691394 -3.7575904e-07 2.4678844e-07 -8.9119499e-07 -4.8287057e-07 -0.0065691394 0 3843500 -0.0065691415 -0.0065691415 -3.7334025e-07 2.439218e-07 -8.8303751e-07 -4.8090503e-07 -0.0065691415 0 3843600 -0.0065691436 -0.0065691436 -3.7095643e-07 2.411119e-07 -8.7502665e-07 -4.7895453e-07 -0.0065691436 0 3843700 -0.0065691456 -0.0065691456 -3.6860675e-07 2.3835741e-07 -8.6715902e-07 -4.7701864e-07 -0.0065691456 0 3843800 -0.0065691477 -0.0065691477 -3.6629039e-07 2.3565704e-07 -8.594313e-07 -4.7509692e-07 -0.0065691477 0 3843900 -0.0065691498 -0.0065691498 -3.6400657e-07 2.3300954e-07 -8.5184024e-07 -4.7318903e-07 -0.0065691498 0 3844000 -0.0065691518 -0.0065691518 -3.6175455e-07 2.3041366e-07 -8.4438271e-07 -4.712946e-07 -0.0065691518 0 3844100 -0.0065691538 -0.0065691538 -3.5953357e-07 2.2786821e-07 -8.370556e-07 -4.6941331e-07 -0.0065691538 0 3844200 -0.0065691559 -0.0065691559 -3.5734293e-07 2.25372e-07 -8.2985595e-07 -4.6754484e-07 -0.0065691559 0 3844300 -0.0065691579 -0.0065691579 -3.5518192e-07 2.2292392e-07 -8.2278082e-07 -4.6568887e-07 -0.0065691579 0 3844400 -0.0065691599 -0.0065691599 -3.5304989e-07 2.2052283e-07 -8.1582736e-07 -4.6384515e-07 -0.0065691599 0 3844500 -0.0065691619 -0.0065691619 -3.5094619e-07 2.1816764e-07 -8.0899282e-07 -4.6201339e-07 -0.0065691619 0 3844600 -0.0065691638 -0.0065691638 -3.4887018e-07 2.1585731e-07 -8.022745e-07 -4.6019334e-07 -0.0065691638 0 3844700 -0.0065691658 -0.0065691658 -3.4682125e-07 2.1359078e-07 -7.9566975e-07 -4.5838479e-07 -0.0065691658 0 3844800 -0.0065691678 -0.0065691678 -3.4479881e-07 2.1136705e-07 -7.89176e-07 -4.5658748e-07 -0.0065691678 0 3844900 -0.0065691697 -0.0065691697 -3.4280228e-07 2.0918513e-07 -7.8279076e-07 -4.5480121e-07 -0.0065691697 0 3845000 -0.0065691717 -0.0065691717 -3.4083111e-07 2.0704407e-07 -7.7651161e-07 -4.530258e-07 -0.0065691717 0 3845100 -0.0065691736 -0.0065691736 -3.3888475e-07 2.0494292e-07 -7.7033615e-07 -4.5126102e-07 -0.0065691736 0 3845200 -0.0065691755 -0.0065691755 -3.3696267e-07 2.0288076e-07 -7.6426207e-07 -4.4950672e-07 -0.0065691755 0 3845300 -0.0065691775 -0.0065691775 -3.3506437e-07 2.0085672e-07 -7.5828711e-07 -4.4776272e-07 -0.0065691775 0 3845400 -0.0065691794 -0.0065691794 -3.3318933e-07 1.9886991e-07 -7.5240906e-07 -4.4602885e-07 -0.0065691794 0 3845500 -0.0065691813 -0.0065691813 -3.313371e-07 1.9691949e-07 -7.4662579e-07 -4.4430498e-07 -0.0065691813 0 3845600 -0.0065691831 -0.0065691831 -3.2950718e-07 1.9500462e-07 -7.4093522e-07 -4.4259095e-07 -0.0065691831 0 3845700 -0.006569185 -0.006569185 -3.2769912e-07 1.931245e-07 -7.3533528e-07 -4.408866e-07 -0.006569185 0 3845800 -0.0065691869 -0.0065691869 -3.2591249e-07 1.9127834e-07 -7.29824e-07 -4.3919183e-07 -0.0065691869 0 3845900 -0.0065691888 -0.0065691888 -3.2414686e-07 1.8946538e-07 -7.2439943e-07 -4.3750651e-07 -0.0065691888 0 3846000 -0.0065691906 -0.0065691906 -3.2240178e-07 1.8768486e-07 -7.1905969e-07 -4.358305e-07 -0.0065691906 0 3846100 -0.0065691925 -0.0065691925 -3.2067687e-07 1.8593604e-07 -7.1380293e-07 -4.3416371e-07 -0.0065691925 0 3846200 -0.0065691943 -0.0065691943 -3.1897172e-07 1.8421822e-07 -7.0862736e-07 -4.3250603e-07 -0.0065691943 0 3846300 -0.0065691961 -0.0065691961 -3.1728596e-07 1.8253071e-07 -7.0353123e-07 -4.3085735e-07 -0.0065691961 0 3846400 -0.006569198 -0.006569198 -3.1561918e-07 1.8087282e-07 -6.985128e-07 -4.2921755e-07 -0.006569198 0 3846500 -0.0065691998 -0.0065691998 -3.1397105e-07 1.7924387e-07 -6.9357044e-07 -4.2758658e-07 -0.0065691998 0 3846600 -0.0065692016 -0.0065692016 -3.1234119e-07 1.7764325e-07 -6.8870251e-07 -4.2596431e-07 -0.0065692016 0 3846700 -0.0065692034 -0.0065692034 -3.1072927e-07 1.760703e-07 -6.8390743e-07 -4.2435069e-07 -0.0065692034 0 3846771 -0.0065692046 -0.0065692046 -3.095955e-07 1.7496997e-07 -6.8054628e-07 -4.232102e-07 -0.0065692046 0 Loop time of 43.7458 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656896278342 -0.0065692046313 -0.00656920464919 Force two-norm initial, final = 1.46527e-05 4.22897e-06 Force max component initial, final = 8.94438e-06 8.22775e-07 Final line search alpha, max atom move = 1 8.22775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.541 | 39.541 | 39.541 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.43 Output | 0.0034454 | 0.0034454 | 0.0034454 | 0.0 | 0.01 Modify | 0.051519 | 0.051519 | 0.051519 | 0.0 | 0.12 Other | | 3.089 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3846771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3846771 -0.0065687657 -0.0065687657 0.00052664589 -0.0035571276 0.0033011001 0.0018359652 -0.0065687657 0 3846800 -0.0065687677 -0.0065687677 8.0268057e-06 -0.00068804442 0.00055521663 0.00015690821 -0.0065687677 0 3846900 -0.0065687694 -0.0065687694 -2.2219523e-07 -1.8439275e-06 1.565301e-06 -3.8795921e-07 -0.0065687694 0 3847000 -0.006568771 -0.006568771 -2.2351771e-07 -7.8308365e-08 -1.0650855e-07 -4.8573623e-07 -0.006568771 0 3847100 -0.0065687727 -0.0065687727 -2.234712e-07 -7.1993385e-08 -1.1752353e-07 -4.8089668e-07 -0.0065687727 0 3847200 -0.0065687743 -0.0065687743 -2.2341177e-07 -7.0505171e-08 -1.2366148e-07 -4.7606865e-07 -0.0065687743 0 3847300 -0.0065687759 -0.0065687759 -2.2334267e-07 -6.9075213e-08 -1.2957556e-07 -4.7137724e-07 -0.0065687759 0 3847400 -0.0065687775 -0.0065687775 -2.2326362e-07 -6.7688808e-08 -1.3528504e-07 -4.6681701e-07 -0.0065687775 0 3847500 -0.0065687791 -0.0065687791 -2.2317436e-07 -6.6344412e-08 -1.4079617e-07 -4.623825e-07 -0.0065687791 0 3847600 -0.0065687807 -0.0065687807 -2.2307468e-07 -6.5040538e-08 -1.4611496e-07 -4.5806856e-07 -0.0065687807 0 3847700 -0.0065687823 -0.0065687823 -2.2296443e-07 -6.3775794e-08 -1.5124726e-07 -4.5387023e-07 -0.0065687823 0 3847800 -0.0065687839 -0.0065687839 -2.2284348e-07 -6.2548832e-08 -1.5619875e-07 -4.4978287e-07 -0.0065687839 0 3847900 -0.0065687854 -0.0065687854 -2.2271176e-07 -6.1358356e-08 -1.6097493e-07 -4.45802e-07 -0.0065687854 0 3848000 -0.006568787 -0.006568787 -2.225692e-07 -6.0203097e-08 -1.6558113e-07 -4.4192337e-07 -0.006568787 0 3848100 -0.0065687885 -0.0065687885 -2.2241579e-07 -5.9081872e-08 -1.7002254e-07 -4.3814296e-07 -0.0065687885 0 3848200 -0.0065687901 -0.0065687901 -2.2225154e-07 -5.799353e-08 -1.7430419e-07 -4.3445691e-07 -0.0065687901 0 3848300 -0.0065687916 -0.0065687916 -2.220765e-07 -5.6936952e-08 -1.7843096e-07 -4.3086157e-07 -0.0065687916 0 3848400 -0.0065687931 -0.0065687931 -2.218907e-07 -5.5911074e-08 -1.8240757e-07 -4.2735346e-07 -0.0065687931 0 3848500 -0.0065687947 -0.0065687947 -2.2169425e-07 -5.4914877e-08 -1.8623862e-07 -4.2392925e-07 -0.0065687947 0 3848600 -0.0065687962 -0.0065687962 -2.2148721e-07 -5.3947348e-08 -1.8992856e-07 -4.2058573e-07 -0.0065687962 0 3848700 -0.0065687977 -0.0065687977 -2.2126973e-07 -5.3007549e-08 -1.9348172e-07 -4.1731993e-07 -0.0065687977 0 3848800 -0.0065687992 -0.0065687992 -2.2104192e-07 -5.2094559e-08 -1.9690227e-07 -4.1412893e-07 -0.0065687992 0 3848900 -0.0065688007 -0.0065688007 -2.2080393e-07 -5.1207502e-08 -2.0019431e-07 -4.1100999e-07 -0.0065688007 0 3849000 -0.0065688022 -0.0065688022 -2.2055591e-07 -5.0345513e-08 -2.0336175e-07 -4.0796047e-07 -0.0065688022 0 3849100 -0.0065688037 -0.0065688037 -2.2029804e-07 -4.9507797e-08 -2.0640844e-07 -4.0497788e-07 -0.0065688037 0 3849200 -0.0065688051 -0.0065688051 -2.2003047e-07 -4.8693537e-08 -2.0933808e-07 -4.020598e-07 -0.0065688051 0 3849300 -0.0065688066 -0.0065688066 -2.1975339e-07 -4.7901975e-08 -2.1215428e-07 -3.9920392e-07 -0.0065688066 0 3849400 -0.0065688081 -0.0065688081 -2.19467e-07 -4.7132392e-08 -2.1486052e-07 -3.9640809e-07 -0.0065688081 0 3849500 -0.0065688095 -0.0065688095 -2.1917148e-07 -4.6384062e-08 -2.1746019e-07 -3.936702e-07 -0.0065688095 0 3849600 -0.006568811 -0.006568811 -2.1886705e-07 -4.5656313e-08 -2.1995659e-07 -3.9098825e-07 -0.006568811 0 3849700 -0.0065688124 -0.0065688124 -2.185539e-07 -4.4948494e-08 -2.223529e-07 -3.883603e-07 -0.0065688124 0 3849800 -0.0065688139 -0.0065688139 -2.1823223e-07 -4.4259948e-08 -2.2465221e-07 -3.8578453e-07 -0.0065688139 0 3849900 -0.0065688153 -0.0065688153 -2.1790226e-07 -4.3590081e-08 -2.2685753e-07 -3.8325919e-07 -0.0065688153 0 3850000 -0.0065688167 -0.0065688167 -2.175642e-07 -4.293829e-08 -2.2897173e-07 -3.8078258e-07 -0.0065688167 0 3850100 -0.0065688181 -0.0065688181 -2.1721826e-07 -4.2304008e-08 -2.3099768e-07 -3.783531e-07 -0.0065688181 0 3850200 -0.0065688196 -0.0065688196 -2.1686467e-07 -4.1686695e-08 -2.3293809e-07 -3.7596922e-07 -0.0065688196 0 3850300 -0.006568821 -0.006568821 -2.1650362e-07 -4.1085805e-08 -2.3479563e-07 -3.7362943e-07 -0.006568821 0 3850400 -0.0065688224 -0.0065688224 -2.1613534e-07 -4.0500829e-08 -2.3657285e-07 -3.7133233e-07 -0.0065688224 0 3850500 -0.0065688238 -0.0065688238 -2.1576003e-07 -3.9931266e-08 -2.3827227e-07 -3.6907655e-07 -0.0065688238 0 3850600 -0.0065688252 -0.0065688252 -2.1537791e-07 -3.9376645e-08 -2.3989629e-07 -3.6686078e-07 -0.0065688252 0 3850700 -0.0065688266 -0.0065688266 -2.1498919e-07 -3.8836505e-08 -2.4144729e-07 -3.6468379e-07 -0.0065688266 0 3850800 -0.006568828 -0.006568828 -2.1459409e-07 -3.8310392e-08 -2.4292752e-07 -3.6254436e-07 -0.006568828 0 3850900 -0.0065688293 -0.0065688293 -2.141928e-07 -3.7797874e-08 -2.4433919e-07 -3.6044132e-07 -0.0065688293 0 3851000 -0.0065688307 -0.0065688307 -2.1378553e-07 -3.7298537e-08 -2.4568446e-07 -3.5837359e-07 -0.0065688307 0 3851100 -0.0065688321 -0.0065688321 -2.1337248e-07 -3.6811975e-08 -2.4696539e-07 -3.5634007e-07 -0.0065688321 0 3851200 -0.0065688334 -0.0065688334 -2.1295386e-07 -3.6337798e-08 -2.4818401e-07 -3.5433977e-07 -0.0065688334 0 3851300 -0.0065688348 -0.0065688348 -2.1252987e-07 -3.5875644e-08 -2.4934227e-07 -3.5237169e-07 -0.0065688348 0 3851400 -0.0065688362 -0.0065688362 -2.1210068e-07 -3.5425127e-08 -2.5044206e-07 -3.5043486e-07 -0.0065688362 0 3851500 -0.0065688375 -0.0065688375 -2.1166651e-07 -3.4985902e-08 -2.5148521e-07 -3.4852841e-07 -0.0065688375 0 3851600 -0.0065688388 -0.0065688388 -2.1122754e-07 -3.4557639e-08 -2.5247353e-07 -3.4665144e-07 -0.0065688388 0 3851700 -0.0065688402 -0.0065688402 -2.1078393e-07 -3.4139987e-08 -2.5340873e-07 -3.4480309e-07 -0.0065688402 0 3851800 -0.0065688415 -0.0065688415 -2.103359e-07 -3.3732648e-08 -2.5429248e-07 -3.4298258e-07 -0.0065688415 0 3851900 -0.0065688429 -0.0065688429 -2.0988361e-07 -3.3335304e-08 -2.5512643e-07 -3.4118911e-07 -0.0065688429 0 3852000 -0.0065688442 -0.0065688442 -2.0942724e-07 -3.2947661e-08 -2.5591213e-07 -3.3942193e-07 -0.0065688442 0 3852100 -0.0065688455 -0.0065688455 -2.0896695e-07 -3.256942e-08 -2.5665113e-07 -3.376803e-07 -0.0065688455 0 3852200 -0.0065688468 -0.0065688468 -2.0850293e-07 -3.2200326e-08 -2.573449e-07 -3.3596356e-07 -0.0065688468 0 3852300 -0.0065688481 -0.0065688481 -2.0803531e-07 -3.1840076e-08 -2.5799488e-07 -3.3427098e-07 -0.0065688481 0 3852400 -0.0065688494 -0.0065688494 -2.0756428e-07 -3.1488428e-08 -2.5860247e-07 -3.3260195e-07 -0.0065688494 0 3852500 -0.0065688507 -0.0065688507 -2.0709e-07 -3.1145134e-08 -2.5916903e-07 -3.3095584e-07 -0.0065688507 0 3852600 -0.006568852 -0.006568852 -2.066126e-07 -3.0809937e-08 -2.5969585e-07 -3.2933202e-07 -0.006568852 0 3852700 -0.0065688533 -0.0065688533 -2.0613225e-07 -3.0482615e-08 -2.6018422e-07 -3.2772993e-07 -0.0065688533 0 3852800 -0.0065688546 -0.0065688546 -2.0564909e-07 -3.0162914e-08 -2.6063538e-07 -3.2614899e-07 -0.0065688546 0 3852900 -0.0065688559 -0.0065688559 -2.0516326e-07 -2.9850625e-08 -2.6105049e-07 -3.2458867e-07 -0.0065688559 0 3853000 -0.0065688572 -0.0065688572 -2.0467491e-07 -2.9545539e-08 -2.6143075e-07 -3.2304843e-07 -0.0065688572 0 3853100 -0.0065688585 -0.0065688585 -2.0418416e-07 -2.9247443e-08 -2.6177727e-07 -3.2152776e-07 -0.0065688585 0 3853200 -0.0065688597 -0.0065688597 -2.0369116e-07 -2.8956136e-08 -2.6209114e-07 -3.2002621e-07 -0.0065688597 0 3853300 -0.006568861 -0.006568861 -2.0319603e-07 -2.8671415e-08 -2.6237341e-07 -3.1854326e-07 -0.006568861 0 3853400 -0.0065688623 -0.0065688623 -2.0269889e-07 -2.8393099e-08 -2.6262512e-07 -3.1707846e-07 -0.0065688623 0 3853500 -0.0065688635 -0.0065688635 -2.0219988e-07 -2.8121002e-08 -2.6284726e-07 -3.1563138e-07 -0.0065688635 0 3853600 -0.0065688648 -0.0065688648 -2.0169912e-07 -2.7854945e-08 -2.6304081e-07 -3.142016e-07 -0.0065688648 0 3853700 -0.006568866 -0.006568866 -2.011967e-07 -2.7594756e-08 -2.6320666e-07 -3.1278868e-07 -0.006568866 0 3853800 -0.0065688673 -0.0065688673 -2.0069276e-07 -2.7340273e-08 -2.6334577e-07 -3.1139224e-07 -0.0065688673 0 3853900 -0.0065688685 -0.0065688685 -2.0018739e-07 -2.7091327e-08 -2.6345898e-07 -3.1001187e-07 -0.0065688685 0 3854000 -0.0065688697 -0.0065688697 -1.9968072e-07 -2.6847771e-08 -2.6354717e-07 -3.0864722e-07 -0.0065688697 0 3854100 -0.006568871 -0.006568871 -1.9917283e-07 -2.6609438e-08 -2.6361115e-07 -3.072979e-07 -0.006568871 0 3854200 -0.0065688722 -0.0065688722 -1.9866385e-07 -2.6376196e-08 -2.6365174e-07 -3.059636e-07 -0.0065688722 0 3854300 -0.0065688734 -0.0065688734 -1.9815384e-07 -2.6147892e-08 -2.636697e-07 -3.0464394e-07 -0.0065688734 0 3854400 -0.0065688746 -0.0065688746 -1.9764293e-07 -2.5924397e-08 -2.6366579e-07 -3.0333861e-07 -0.0065688746 0 3854500 -0.0065688759 -0.0065688759 -1.9713119e-07 -2.5705559e-08 -2.6364074e-07 -3.0204728e-07 -0.0065688759 0 3854600 -0.0065688771 -0.0065688771 -1.9661873e-07 -2.5491275e-08 -2.6359526e-07 -3.0076964e-07 -0.0065688771 0 3854700 -0.0065688783 -0.0065688783 -1.9610561e-07 -2.5281398e-08 -2.6353004e-07 -2.995054e-07 -0.0065688783 0 3854800 -0.0065688795 -0.0065688795 -1.9559194e-07 -2.5075806e-08 -2.6344575e-07 -2.9825426e-07 -0.0065688795 0 3854900 -0.0065688807 -0.0065688807 -1.9507779e-07 -2.4874399e-08 -2.6334303e-07 -2.9701595e-07 -0.0065688807 0 3855000 -0.0065688819 -0.0065688819 -1.9456325e-07 -2.4677045e-08 -2.6322251e-07 -2.9579018e-07 -0.0065688819 0 3855100 -0.0065688831 -0.0065688831 -1.9404838e-07 -2.4483643e-08 -2.630848e-07 -2.945767e-07 -0.0065688831 0 3855200 -0.0065688843 -0.0065688843 -1.9353326e-07 -2.4294059e-08 -2.6293048e-07 -2.9337524e-07 -0.0065688843 0 3855300 -0.0065688855 -0.0065688855 -1.9301798e-07 -2.4108237e-08 -2.6276014e-07 -2.9218557e-07 -0.0065688855 0 3855400 -0.0065688866 -0.0065688866 -1.9250258e-07 -2.3926036e-08 -2.6257431e-07 -2.910074e-07 -0.0065688866 0 3855500 -0.0065688878 -0.0065688878 -1.9198715e-07 -2.3747359e-08 -2.6237354e-07 -2.8984056e-07 -0.0065688878 0 3855600 -0.006568889 -0.006568889 -1.9147176e-07 -2.3572138e-08 -2.6215835e-07 -2.8868478e-07 -0.006568889 0 3855700 -0.0065688902 -0.0065688902 -1.9095645e-07 -2.3400257e-08 -2.6192926e-07 -2.8753984e-07 -0.0065688902 0 3855800 -0.0065688913 -0.0065688913 -1.9044129e-07 -2.3231625e-08 -2.6168672e-07 -2.8640554e-07 -0.0065688913 0 3855900 -0.0065688925 -0.0065688925 -1.8992636e-07 -2.3066161e-08 -2.6143125e-07 -2.8528167e-07 -0.0065688925 0 3856000 -0.0065688936 -0.0065688936 -1.8941169e-07 -2.2903786e-08 -2.6116328e-07 -2.8416802e-07 -0.0065688936 0 3856100 -0.0065688948 -0.0065688948 -1.8889735e-07 -2.2744404e-08 -2.6088327e-07 -2.8306438e-07 -0.0065688948 0 3856200 -0.0065688959 -0.0065688959 -1.883834e-07 -2.2587956e-08 -2.6059165e-07 -2.8197059e-07 -0.0065688959 0 3856300 -0.0065688971 -0.0065688971 -1.8786987e-07 -2.243434e-08 -2.6028883e-07 -2.8088643e-07 -0.0065688971 0 3856400 -0.0065688982 -0.0065688982 -1.8735682e-07 -2.22835e-08 -2.5997524e-07 -2.7981173e-07 -0.0065688982 0 3856500 -0.0065688994 -0.0065688994 -1.8684431e-07 -2.2135356e-08 -2.5965125e-07 -2.7874633e-07 -0.0065688994 0 3856600 -0.0065689005 -0.0065689005 -1.8633238e-07 -2.198983e-08 -2.5931726e-07 -2.7769005e-07 -0.0065689005 0 3856700 -0.0065689016 -0.0065689016 -1.8582106e-07 -2.1846861e-08 -2.5897362e-07 -2.766427e-07 -0.0065689016 0 3856771 -0.0065689024 -0.0065689024 -1.8545843e-07 -2.1746873e-08 -2.5872399e-07 -2.7590443e-07 -0.0065689024 0 Loop time of 43.6528 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656876567072 -0.00656890243757 -0.00656890244886 Force two-norm initial, final = 1.4288e-05 3.35929e-06 Force max component initial, final = 9.388e-06 6.45147e-07 Final line search alpha, max atom move = 1 6.45147e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.943 | 38.943 | 38.943 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0483 | 1.0483 | 1.0483 | 0.0 | 2.40 Output | 0.044294 | 0.044294 | 0.044294 | 0.0 | 0.10 Modify | 0.063742 | 0.063742 | 0.063742 | 0.0 | 0.15 Other | | 3.553 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3856771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3856771 -0.0065671377 -0.0065671377 0.0023224724 -0.0038810959 0.0038702322 0.0069782807 -0.0065671377 0 3856800 -0.0065671421 -0.0065671421 3.563686e-05 -0.0009242719 0.00048500277 0.00054617971 -0.0065671421 0 3856900 -0.0065671443 -0.0065671443 1.0782368e-08 -1.6602267e-06 2.6209018e-06 -9.2832805e-07 -0.0065671443 0 3857000 -0.0065671463 -0.0065671463 1.0126841e-08 4.1171723e-07 7.6829551e-07 -1.1496322e-06 -0.0065671463 0 3857100 -0.0065671483 -0.0065671483 1.0738355e-08 4.0464459e-07 7.3982678e-07 -1.1122563e-06 -0.0065671483 0 3857200 -0.0065671503 -0.0065671503 1.1106997e-08 3.9239725e-07 7.1735079e-07 -1.076427e-06 -0.0065671503 0 3857300 -0.0065671522 -0.0065671522 1.1251046e-08 3.8045011e-07 6.9551753e-07 -1.0422145e-06 -0.0065671522 0 3857400 -0.006567154 -0.006567154 1.1190741e-08 3.6881154e-07 6.7429496e-07 -1.0095343e-06 -0.006567154 0 3857500 -0.0065671557 -0.0065671557 1.0944845e-08 3.5747489e-07 6.5366637e-07 -9.7830672e-07 -0.0065671557 0 3857600 -0.0065671574 -0.0065671574 1.0530743e-08 3.4643346e-07 6.3361546e-07 -9.4845669e-07 -0.0065671574 0 3857700 -0.0065671591 -0.0065671591 9.9645617e-09 3.3568064e-07 6.1412634e-07 -9.199133e-07 -0.0065671591 0 3857800 -0.0065671607 -0.0065671607 9.2612045e-09 3.2520985e-07 5.951835e-07 -8.9260974e-07 -0.0065671607 0 3857900 -0.0065671622 -0.0065671622 8.4344828e-09 3.150146e-07 5.7677178e-07 -8.6648293e-07 -0.0065671622 0 3858000 -0.0065671637 -0.0065671637 7.4971782e-09 3.0508843e-07 5.5887645e-07 -8.4147334e-07 -0.0065671637 0 3858100 -0.0065671652 -0.0065671652 6.4610848e-09 2.9542498e-07 5.4148309e-07 -8.1752481e-07 -0.0065671652 0 3858200 -0.0065671667 -0.0065671667 5.3371254e-09 2.8601797e-07 5.245777e-07 -7.9458429e-07 -0.0065671667 0 3858300 -0.0065671681 -0.0065671681 4.1353915e-09 2.7686123e-07 5.081466e-07 -7.7260166e-07 -0.0065671681 0 3858400 -0.0065671694 -0.0065671694 2.8651721e-09 2.6794862e-07 4.9217649e-07 -7.5152959e-07 -0.0065671694 0 3858500 -0.0065671708 -0.0065671708 1.5350612e-09 2.5927418e-07 4.7665439e-07 -7.3132338e-07 -0.0065671708 0 3858600 -0.0065671721 -0.0065671721 1.5297061e-10 2.5083199e-07 4.6156768e-07 -7.1194076e-07 -0.0065671721 0 3858700 -0.0065671733 -0.0065671733 -1.2738166e-09 2.4261622e-07 4.4690406e-07 -6.9334174e-07 -0.0065671733 0 3858800 -0.0065671746 -0.0065671746 -2.738597e-09 2.346212e-07 4.3265156e-07 -6.7548856e-07 -0.0065671746 0 3858900 -0.0065671758 -0.0065671758 -4.2351956e-09 2.2684133e-07 4.1879856e-07 -6.5834548e-07 -0.0065671758 0 3859000 -0.006567177 -0.006567177 -5.7579493e-09 2.1927111e-07 4.0533371e-07 -6.4187866e-07 -0.006567177 0 3859100 -0.0065671782 -0.0065671782 -7.3016649e-09 2.1190516e-07 3.9224596e-07 -6.2605612e-07 -0.0065671782 0 3859200 -0.0065671793 -0.0065671793 -8.8615738e-09 2.0473822e-07 3.7952462e-07 -6.1084756e-07 -0.0065671793 0 3859300 -0.0065671805 -0.0065671805 -1.0433309e-08 1.9776511e-07 3.6715925e-07 -5.9622429e-07 -0.0065671805 0 3859400 -0.0065671816 -0.0065671816 -1.201288e-08 1.909808e-07 3.551397e-07 -5.8215914e-07 -0.0065671816 0 3859500 -0.0065671827 -0.0065671827 -1.3596649e-08 1.8438032e-07 3.4345611e-07 -5.6862637e-07 -0.0065671827 0 3859600 -0.0065671837 -0.0065671837 -1.518128e-08 1.7795885e-07 3.3209888e-07 -5.5560158e-07 -0.0065671837 0 3859700 -0.0065671848 -0.0065671848 -1.6763767e-08 1.7171165e-07 3.210587e-07 -5.4306165e-07 -0.0065671848 0 3859800 -0.0065671858 -0.0065671858 -1.8341352e-08 1.656341e-07 3.1032651e-07 -5.3098466e-07 -0.0065671858 0 3859900 -0.0065671868 -0.0065671868 -1.9911548e-08 1.5972167e-07 2.9989349e-07 -5.1934981e-07 -0.0065671868 0 3860000 -0.0065671878 -0.0065671878 -2.1472089e-08 1.5397e-07 2.897511e-07 -5.0813737e-07 -0.0065671878 0 3860100 -0.0065671888 -0.0065671888 -2.3020963e-08 1.4837472e-07 2.7989101e-07 -4.9732862e-07 -0.0065671888 0 3860200 -0.0065671898 -0.0065671898 -2.4556329e-08 1.4293167e-07 2.7030513e-07 -4.8690578e-07 -0.0065671898 0 3860300 -0.0065671908 -0.0065671908 -2.6076544e-08 1.3763673e-07 2.6098562e-07 -4.7685198e-07 -0.0065671908 0 3860400 -0.0065671917 -0.0065671917 -2.7580149e-08 1.3248589e-07 2.5192485e-07 -4.6715119e-07 -0.0065671917 0 3860500 -0.0065671927 -0.0065671927 -2.906582e-08 1.274753e-07 2.4311541e-07 -4.5778817e-07 -0.0065671927 0 3860600 -0.0065671936 -0.0065671936 -3.0532424e-08 1.2260109e-07 2.345501e-07 -4.4874846e-07 -0.0065671936 0 3860700 -0.0065671945 -0.0065671945 -3.1978939e-08 1.1785957e-07 2.2622192e-07 -4.4001831e-07 -0.0065671945 0 3860800 -0.0065671954 -0.0065671954 -3.3404441e-08 1.1324716e-07 2.181241e-07 -4.3158458e-07 -0.0065671954 0 3860900 -0.0065671963 -0.0065671963 -3.4808193e-08 1.0876029e-07 2.1025003e-07 -4.234349e-07 -0.0065671963 0 3861000 -0.0065671972 -0.0065671972 -3.6189505e-08 1.0439555e-07 2.0259331e-07 -4.1555738e-07 -0.0065671972 0 3861100 -0.0065671981 -0.0065671981 -3.7547814e-08 1.001496e-07 1.9514772e-07 -4.0794076e-07 -0.0065671981 0 3861200 -0.006567199 -0.006567199 -3.888264e-08 9.6019174e-08 1.8790722e-07 -4.0057431e-07 -0.006567199 0 3861300 -0.0065671998 -0.0065671998 -4.01936e-08 9.2001095e-08 1.8086594e-07 -3.9344783e-07 -0.0065671998 0 3861400 -0.0065672007 -0.0065672007 -4.1480354e-08 8.8092298e-08 1.740182e-07 -3.8655156e-07 -0.0065672007 0 3861500 -0.0065672015 -0.0065672015 -4.2742666e-08 8.4289763e-08 1.6735846e-07 -3.7987622e-07 -0.0065672015 0 3861600 -0.0065672023 -0.0065672023 -4.3980361e-08 8.0590568e-08 1.6088136e-07 -3.7341301e-07 -0.0065672023 0 3861700 -0.0065672032 -0.0065672032 -4.51933e-08 7.6991868e-08 1.5458168e-07 -3.6715345e-07 -0.0065672032 0 3861800 -0.006567204 -0.006567204 -4.6381432e-08 7.3490884e-08 1.4845436e-07 -3.6108954e-07 -0.006567204 0 3861900 -0.0065672048 -0.0065672048 -4.754472e-08 7.0084924e-08 1.424945e-07 -3.5521358e-07 -0.0065672048 0 3862000 -0.0065672056 -0.0065672056 -4.8683198e-08 6.6771367e-08 1.3669731e-07 -3.4951828e-07 -0.0065672056 0 3862100 -0.0065672064 -0.0065672064 -4.9796926e-08 6.3547666e-08 1.3105819e-07 -3.4399663e-07 -0.0065672064 0 3862200 -0.0065672072 -0.0065672072 -5.0886012e-08 6.0411331e-08 1.2557261e-07 -3.3864198e-07 -0.0065672072 0 3862300 -0.006567208 -0.006567208 -5.1950583e-08 5.7359946e-08 1.2023624e-07 -3.3344794e-07 -0.006567208 0 3862400 -0.0065672088 -0.0065672088 -5.2990814e-08 5.4391173e-08 1.1504482e-07 -3.2840843e-07 -0.0065672088 0 3862500 -0.0065672096 -0.0065672096 -5.4006891e-08 5.1502721e-08 1.0999426e-07 -3.2351765e-07 -0.0065672096 0 3862600 -0.0065672104 -0.0065672104 -5.4999026e-08 4.8692376e-08 1.0508055e-07 -3.1877e-07 -0.0065672104 0 3862700 -0.0065672111 -0.0065672111 -5.5967467e-08 4.5957977e-08 1.0029983e-07 -3.141602e-07 -0.0065672111 0 3862800 -0.0065672119 -0.0065672119 -5.6912465e-08 4.3297419e-08 9.5648328e-08 -3.0968314e-07 -0.0065672119 0 3862900 -0.0065672126 -0.0065672126 -5.78343e-08 4.0708669e-08 9.1122402e-08 -3.0533397e-07 -0.0065672126 0 3863000 -0.0065672134 -0.0065672134 -5.8733264e-08 3.8189746e-08 8.6718497e-08 -3.0110804e-07 -0.0065672134 0 3863100 -0.0065672141 -0.0065672141 -5.9609653e-08 3.573871e-08 8.2433189e-08 -2.9700086e-07 -0.0065672141 0 3863200 -0.0065672149 -0.0065672149 -6.046379e-08 3.3353697e-08 7.826312e-08 -2.9300819e-07 -0.0065672149 0 3863300 -0.0065672156 -0.0065672156 -6.1295991e-08 3.1032877e-08 7.4205074e-08 -2.8912592e-07 -0.0065672156 0 3863400 -0.0065672164 -0.0065672164 -6.21066e-08 2.8774483e-08 7.0255877e-08 -2.8535016e-07 -0.0065672164 0 3863500 -0.0065672171 -0.0065672171 -6.2895946e-08 2.6576802e-08 6.6412495e-08 -2.8167713e-07 -0.0065672171 0 3863600 -0.0065672178 -0.0065672178 -6.3664387e-08 2.4438146e-08 6.267194e-08 -2.7810325e-07 -0.0065672178 0 3863700 -0.0065672186 -0.0065672186 -6.4412271e-08 2.2356894e-08 5.9031353e-08 -2.7462506e-07 -0.0065672186 0 3863800 -0.0065672193 -0.0065672193 -6.5139945e-08 2.0331478e-08 5.5487935e-08 -2.7123925e-07 -0.0065672193 0 3863900 -0.00656722 -0.00656722 -6.5847778e-08 1.8360346e-08 5.2038977e-08 -2.6794266e-07 -0.00656722 0 3864000 -0.0065672207 -0.0065672207 -6.6536124e-08 1.6442015e-08 4.8681836e-08 -2.6473222e-07 -0.0065672207 0 3864100 -0.0065672214 -0.0065672214 -6.7205338e-08 1.4575031e-08 4.5413969e-08 -2.6160501e-07 -0.0065672214 0 3864200 -0.0065672221 -0.0065672221 -6.7855792e-08 1.2757992e-08 4.2232871e-08 -2.5855824e-07 -0.0065672221 0 3864300 -0.0065672228 -0.0065672228 -6.8487847e-08 1.0989509e-08 3.9136154e-08 -2.555892e-07 -0.0065672228 0 3864400 -0.0065672235 -0.0065672235 -6.9101854e-08 9.2682776e-09 3.6121469e-08 -2.5269531e-07 -0.0065672235 0 3864500 -0.0065672242 -0.0065672242 -6.9698174e-08 7.5929974e-09 3.3186548e-08 -2.4987407e-07 -0.0065672242 0 3864600 -0.0065672249 -0.0065672249 -7.0277166e-08 5.9623989e-09 3.0329188e-08 -2.4712309e-07 -0.0065672249 0 3864700 -0.0065672256 -0.0065672256 -7.0839189e-08 4.3752686e-09 2.7547239e-08 -2.4444008e-07 -0.0065672256 0 3864800 -0.0065672263 -0.0065672263 -7.1384584e-08 2.8304299e-09 2.4838638e-08 -2.4182282e-07 -0.0065672263 0 3864900 -0.006567227 -0.006567227 -7.1913705e-08 1.3267189e-09 2.2201353e-08 -2.3926919e-07 -0.006567227 0 3865000 -0.0065672277 -0.0065672277 -7.2426899e-08 -1.3698147e-10 1.9633424e-08 -2.3677714e-07 -0.0065672277 0 3865100 -0.0065672283 -0.0065672283 -7.2924502e-08 -1.561757e-09 1.7132965e-08 -2.3434472e-07 -0.0065672283 0 3865200 -0.006567229 -0.006567229 -7.3406855e-08 -2.9486668e-09 1.4698103e-08 -2.3197e-07 -0.006567229 0 3865300 -0.0065672297 -0.0065672297 -7.3874293e-08 -4.2987396e-09 1.2327058e-08 -2.296512e-07 -0.0065672297 0 3865400 -0.0065672304 -0.0065672304 -7.4327134e-08 -5.6129676e-09 1.001809e-08 -2.2738652e-07 -0.0065672304 0 3865500 -0.006567231 -0.006567231 -7.4765705e-08 -6.8923236e-09 7.7695153e-09 -2.2517431e-07 -0.006567231 0 3865600 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-0.0065672376 -0.0065672376 -7.8434529e-08 -1.7962746e-08 -1.1734444e-08 -2.056064e-07 -0.0065672376 0 3866600 -0.0065672382 -0.0065672382 -7.8736125e-08 -1.8915226e-08 -1.3417513e-08 -2.0387564e-07 -0.0065672382 0 3866700 -0.0065672389 -0.0065672389 -7.9026948e-08 -1.9842544e-08 -1.5057087e-08 -2.0218121e-07 -0.0065672389 0 3866771 -0.0065672393 -0.0065672393 -7.9227032e-08 -2.0486035e-08 -1.6195406e-08 -2.0099966e-07 -0.0065672393 0 Loop time of 43.7197 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656713770323 -0.00656723932616 -0.00656723933254 Force two-norm initial, final = 2.38879e-05 2.52663e-06 Force max component initial, final = 1.84174e-05 4.94022e-07 Final line search alpha, max atom move = 1 4.94022e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.377 | 39.377 | 39.377 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96351 | 0.96351 | 0.96351 | 0.0 | 2.20 Output | 0.044327 | 0.044327 | 0.044327 | 0.0 | 0.10 Modify | 0.088169 | 0.088169 | 0.088169 | 0.0 | 0.20 Other | | 3.246 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3866771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3866771 -0.0065651143 -0.0065651143 0.0028501912 0.00045903562 -0.00079403288 0.0088855709 -0.0065651143 0 3866800 -0.0065651185 -0.0065651185 4.3887076e-05 -0.00017345832 -0.00039327217 0.00069839172 -0.0065651185 0 3866900 -0.0065651219 -0.0065651219 1.4366513e-07 9.9536288e-07 1.2398895e-06 -1.804257e-06 -0.0065651219 0 3867000 -0.006565125 -0.006565125 1.4667454e-07 8.3419226e-07 1.6416483e-06 -2.0358169e-06 -0.006565125 0 3867100 -0.0065651281 -0.0065651281 1.4948763e-07 8.1136666e-07 1.5971478e-06 -1.9600515e-06 -0.0065651281 0 3867200 -0.006565131 -0.006565131 1.517244e-07 7.8984165e-07 1.5530843e-06 -1.8877528e-06 -0.006565131 0 3867300 -0.0065651337 -0.0065651337 1.5343396e-07 7.688735e-07 1.5102932e-06 -1.8188648e-06 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5.5425517e-07 -5.9222404e-07 -0.0065651874 0 3871100 -0.0065651881 -0.0065651881 7.9706913e-08 2.7714943e-07 5.3989761e-07 -5.779263e-07 -0.0065651881 0 3871200 -0.0065651889 -0.0065651889 7.7228966e-08 2.6987558e-07 5.2593281e-07 -5.641215e-07 -0.0065651889 0 3871300 -0.0065651897 -0.0065651897 7.478539e-08 2.6279593e-07 5.1234913e-07 -5.507889e-07 -0.0065651897 0 3871400 -0.0065651904 -0.0065651904 7.2377179e-08 2.5590503e-07 4.9913529e-07 -5.3790878e-07 -0.0065651904 0 3871500 -0.0065651911 -0.0065651911 7.0005158e-08 2.4919754e-07 4.8628035e-07 -5.2546242e-07 -0.0065651911 0 3871600 -0.0065651918 -0.0065651918 6.7670042e-08 2.4266832e-07 4.7377372e-07 -5.1343192e-07 -0.0065651918 0 3871700 -0.0065651925 -0.0065651925 6.5372387e-08 2.3631234e-07 4.6160513e-07 -5.0180031e-07 -0.0065651925 0 3871800 -0.0065651932 -0.0065651932 6.3112633e-08 2.3012469e-07 4.4976461e-07 -4.905514e-07 -0.0065651932 0 3871900 -0.0065651939 -0.0065651939 6.0891134e-08 2.2410065e-07 4.3824251e-07 -4.7966976e-07 -0.0065651939 0 3872000 -0.0065651946 -0.0065651946 5.8708131e-08 2.182356e-07 4.2702949e-07 -4.6914069e-07 -0.0065651946 0 3872100 -0.0065651952 -0.0065651952 5.6563757e-08 2.1252505e-07 4.1611647e-07 -4.5895025e-07 -0.0065651952 0 3872200 -0.0065651959 -0.0065651959 5.4458099e-08 2.0696464e-07 4.0549466e-07 -4.49085e-07 -0.0065651959 0 3872300 -0.0065651965 -0.0065651965 5.239115e-08 2.0155014e-07 3.9515554e-07 -4.3953224e-07 -0.0065651965 0 3872400 -0.0065651971 -0.0065651971 5.0362814e-08 1.9627742e-07 3.8509085e-07 -4.3027982e-07 -0.0065651971 0 3872500 -0.0065651977 -0.0065651977 4.837298e-08 1.9114249e-07 3.7529258e-07 -4.2131613e-07 -0.0065651977 0 3872600 -0.0065651983 -0.0065651983 4.642145e-08 1.8614146e-07 3.6575299e-07 -4.126301e-07 -0.0065651983 0 3872700 -0.0065651989 -0.0065651989 4.4507983e-08 1.8127057e-07 3.5646454e-07 -4.0421115e-07 -0.0065651989 0 3872800 -0.0065651995 -0.0065651995 4.2632299e-08 1.7652615e-07 3.4741995e-07 -3.960492e-07 -0.0065651995 0 3872900 -0.0065652001 -0.0065652001 4.0794066e-08 1.7190462e-07 3.3861213e-07 -3.8813455e-07 -0.0065652001 0 3873000 -0.0065652006 -0.0065652006 3.8992926e-08 1.6740254e-07 3.3003426e-07 -3.8045802e-07 -0.0065652006 0 3873100 -0.0065652012 -0.0065652012 3.7228486e-08 1.6301655e-07 3.2167967e-07 -3.7301077e-07 -0.0065652012 0 3873200 -0.0065652018 -0.0065652018 3.5500326e-08 1.5874339e-07 3.1354194e-07 -3.6578434e-07 -0.0065652018 0 3873300 -0.0065652023 -0.0065652023 3.3808007e-08 1.5457989e-07 3.0561483e-07 -3.5877069e-07 -0.0065652023 0 3873400 -0.0065652028 -0.0065652028 3.2151048e-08 1.5052295e-07 2.9789226e-07 -3.5196207e-07 -0.0065652028 0 3873500 -0.0065652034 -0.0065652034 3.0528976e-08 1.4656963e-07 2.9036839e-07 -3.453511e-07 -0.0065652034 0 3873600 -0.0065652039 -0.0065652039 2.8941278e-08 1.42717e-07 2.8303752e-07 -3.3893068e-07 -0.0065652039 0 3873700 -0.0065652044 -0.0065652044 2.7387461e-08 1.3896225e-07 2.7589415e-07 -3.3269402e-07 -0.0065652044 0 3873800 -0.0065652049 -0.0065652049 2.5866967e-08 1.3530265e-07 2.6893291e-07 -3.2663466e-07 -0.0065652049 0 3873900 -0.0065652055 -0.0065652055 2.4379285e-08 1.3173554e-07 2.6214865e-07 -3.2074633e-07 -0.0065652055 0 3874000 -0.006565206 -0.006565206 2.2923852e-08 1.2825835e-07 2.5553629e-07 -3.1502308e-07 -0.006565206 0 3874100 -0.0065652065 -0.0065652065 2.1500129e-08 1.2486857e-07 2.4909099e-07 -3.0945918e-07 -0.0065652065 0 3874200 -0.006565207 -0.006565207 2.0107564e-08 1.2156378e-07 2.4280804e-07 -3.0404913e-07 -0.006565207 0 3874300 -0.0065652074 -0.0065652074 1.8745593e-08 1.1834162e-07 2.3668283e-07 -2.9878767e-07 -0.0065652074 0 3874400 -0.0065652079 -0.0065652079 1.7413649e-08 1.1519978e-07 2.3071091e-07 -2.9366975e-07 -0.0065652079 0 3874500 -0.0065652084 -0.0065652084 1.6111188e-08 1.1213606e-07 2.2488799e-07 -2.8869049e-07 -0.0065652084 0 3874600 -0.0065652089 -0.0065652089 1.4837648e-08 1.0914831e-07 2.1920989e-07 -2.8384525e-07 -0.0065652089 0 3874700 -0.0065652094 -0.0065652094 1.3592477e-08 1.0623442e-07 2.1367254e-07 -2.7912953e-07 -0.0065652094 0 3874800 -0.0065652098 -0.0065652098 1.2375102e-08 1.0339235e-07 2.0827202e-07 -2.7453906e-07 -0.0065652098 0 3874900 -0.0065652103 -0.0065652103 1.118498e-08 1.0062014e-07 2.030045e-07 -2.700697e-07 -0.0065652103 0 3875000 -0.0065652107 -0.0065652107 1.0021566e-08 9.7915865e-08 1.978663e-07 -2.6571747e-07 -0.0065652107 0 3875100 -0.0065652112 -0.0065652112 8.884316e-09 9.5277665e-08 1.9285383e-07 -2.6147854e-07 -0.0065652112 0 3875200 -0.0065652117 -0.0065652117 7.772676e-09 9.2703722e-08 1.8796357e-07 -2.5734927e-07 -0.0065652117 0 3875300 -0.0065652121 -0.0065652121 6.6861494e-09 9.0192313e-08 1.8319222e-07 -2.5332608e-07 -0.0065652121 0 3875400 -0.0065652125 -0.0065652125 5.6241698e-09 8.7741699e-08 1.7853644e-07 -2.4940563e-07 -0.0065652125 0 3875500 -0.006565213 -0.006565213 4.5862423e-09 8.5350254e-08 1.7399307e-07 -2.455846e-07 -0.006565213 0 3875600 -0.0065652134 -0.0065652134 3.5718463e-09 8.3016352e-08 1.6955904e-07 -2.4185985e-07 -0.0065652134 0 3875700 -0.0065652139 -0.0065652139 2.5804737e-09 8.0738453e-08 1.6523134e-07 -2.3822837e-07 -0.0065652139 0 3875800 -0.0065652143 -0.0065652143 1.6116253e-09 7.8515024e-08 1.6100708e-07 -2.3468723e-07 -0.0065652143 0 3875900 -0.0065652147 -0.0065652147 6.6481372e-10 7.6344612e-08 1.5688344e-07 -2.3123362e-07 -0.0065652147 0 3876000 -0.0065652151 -0.0065652151 -2.6044663e-10 7.4225784e-08 1.5285769e-07 -2.2786482e-07 -0.0065652151 0 3876100 -0.0065652156 -0.0065652156 -1.1646374e-09 7.2157146e-08 1.4892717e-07 -2.2457823e-07 -0.0065652156 0 3876200 -0.006565216 -0.006565216 -2.0482059e-09 7.0137379e-08 1.4508933e-07 -2.2137133e-07 -0.006565216 0 3876300 -0.0065652164 -0.0065652164 -2.9116458e-09 6.8165141e-08 1.4134163e-07 -2.1824171e-07 -0.0065652164 0 3876400 -0.0065652168 -0.0065652168 -3.7553805e-09 6.6239188e-08 1.3768168e-07 -2.1518701e-07 -0.0065652168 0 3876500 -0.0065652172 -0.0065652172 -4.5798654e-09 6.4358275e-08 1.3410711e-07 -2.1220499e-07 -0.0065652172 0 3876600 -0.0065652176 -0.0065652176 -5.385526e-09 6.2521214e-08 1.3061565e-07 -2.0929344e-07 -0.0065652176 0 3876700 -0.006565218 -0.006565218 -6.1727999e-09 6.0726839e-08 1.2720508e-07 -2.0645031e-07 -0.006565218 0 3876771 -0.0065652183 -0.0065652183 -6.7208301e-09 5.9478124e-08 1.2483148e-07 -2.0447209e-07 -0.0065652183 0 Loop time of 43.9086 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656511426691 -0.00656521831923 -0.00656521832326 Force two-norm initial, final = 2.4309e-05 2.00685e-06 Force max component initial, final = 2.34543e-05 3.74332e-07 Final line search alpha, max atom move = 1 3.74332e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91542 | 0.91542 | 0.91542 | 0.0 | 2.08 Output | 0.0034535 | 0.0034535 | 0.0034535 | 0.0 | 0.01 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.26 Other | | 3.254 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3876771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3876771 -0.0065626514 -0.0065626514 0.0033545503 -0.0046005048 0.003427905 0.011236251 -0.0065626514 0 3876800 -0.00656266 -0.00656266 5.2137647e-05 -0.0010991135 0.00035424965 0.0009012768 -0.00656266 0 3876900 -0.0065626652 -0.0065626652 2.9445229e-07 5.784131e-07 3.3442975e-06 -3.0393537e-06 -0.0065626652 0 3877000 -0.00656267 -0.00656267 2.9831038e-07 2.710879e-06 1.4835398e-06 -3.2994877e-06 -0.00656267 0 3877100 -0.0065626746 -0.0065626746 3.0287864e-07 2.6418117e-06 1.4394974e-06 -3.1726732e-06 -0.0065626746 0 3877200 -0.006562679 -0.006562679 3.0649982e-07 2.5693457e-06 1.4020178e-06 -3.051864e-06 -0.006562679 0 3877300 -0.0065626831 -0.0065626831 3.0925431e-07 2.4990706e-06 1.3655722e-06 -2.9368799e-06 -0.0065626831 0 3877400 -0.0065626871 -0.0065626871 3.1121912e-07 2.4309321e-06 1.330121e-06 -2.8273957e-06 -0.0065626871 0 3877500 -0.0065626908 -0.0065626908 3.1246543e-07 2.3648624e-06 1.2956398e-06 -2.7231059e-06 -0.0065626908 0 3877600 -0.0065626944 -0.0065626944 3.1305896e-07 2.3007961e-06 1.2621049e-06 -2.6237241e-06 -0.0065626944 0 3877700 -0.0065626978 -0.0065626978 3.1306036e-07 2.2386696e-06 1.2294925e-06 -2.528981e-06 -0.0065626978 0 3877800 -0.006562701 -0.006562701 3.1252563e-07 2.1784214e-06 1.1977794e-06 -2.4386239e-06 -0.006562701 0 3877900 -0.0065627041 -0.0065627041 3.115064e-07 2.119992e-06 1.1669424e-06 -2.3524151e-06 -0.0065627041 0 3878000 -0.0065627071 -0.0065627071 3.100503e-07 2.0633234e-06 1.1369589e-06 -2.2701315e-06 -0.0065627071 0 3878100 -0.0065627099 -0.0065627099 3.0820123e-07 2.00836e-06 1.1078066e-06 -2.1915629e-06 -0.0065627099 0 3878200 -0.0065627126 -0.0065627126 3.0599964e-07 1.9550474e-06 1.0794636e-06 -2.1165121e-06 -0.0065627126 0 3878300 -0.0065627152 -0.0065627152 3.0348276e-07 1.9033334e-06 1.0519083e-06 -2.0447934e-06 -0.0065627152 0 3878400 -0.0065627177 -0.0065627177 3.006849e-07 1.8531671e-06 1.0251195e-06 -1.9762319e-06 -0.0065627177 0 3878500 -0.0065627201 -0.0065627201 2.976376e-07 1.8044994e-06 9.9907655e-07 -1.9106632e-06 -0.0065627201 0 3878600 -0.0065627224 -0.0065627224 2.9436986e-07 1.7572828e-06 9.7375909e-07 -1.8479323e-06 -0.0065627224 0 3878700 -0.0065627245 -0.0065627245 2.9090834e-07 1.7114712e-06 9.4914725e-07 -1.7878934e-06 -0.0065627245 0 3878800 -0.0065627266 -0.0065627266 2.872775e-07 1.66702e-06 9.2522154e-07 -1.730409e-06 -0.0065627266 0 3878900 -0.0065627286 -0.0065627286 2.8349982e-07 1.6238861e-06 9.0196295e-07 -1.6753496e-06 -0.0065627286 0 3879000 -0.0065627306 -0.0065627306 2.7959586e-07 1.5820278e-06 8.7935287e-07 -1.6225931e-06 -0.0065627306 0 3879100 -0.0065627324 -0.0065627324 2.7558453e-07 1.5414047e-06 8.5737312e-07 -1.5720242e-06 -0.0065627324 0 3879200 -0.0065627342 -0.0065627342 2.7148307e-07 1.5019777e-06 8.3600597e-07 -1.5235344e-06 -0.0065627342 0 3879300 -0.0065627359 -0.0065627359 2.6730728e-07 1.4637089e-06 8.152341e-07 -1.4770211e-06 -0.0065627359 0 3879400 -0.0065627376 -0.0065627376 2.630716e-07 1.4265617e-06 7.9504062e-07 -1.4323875e-06 -0.0065627376 0 3879500 -0.0065627391 -0.0065627391 2.5878918e-07 1.3905007e-06 7.7540908e-07 -1.3895423e-06 -0.0065627391 0 3879600 -0.0065627407 -0.0065627407 2.5447201e-07 1.3554917e-06 7.5632339e-07 -1.3483991e-06 -0.0065627407 0 3879700 -0.0065627422 -0.0065627422 2.5013104e-07 1.3215015e-06 7.3776795e-07 -1.3088763e-06 -0.0065627422 0 3879800 -0.0065627436 -0.0065627436 2.4577617e-07 1.2884979e-06 7.1972749e-07 -1.2708969e-06 -0.0065627436 0 3879900 -0.006562745 -0.006562745 2.414164e-07 1.25645e-06 7.0218719e-07 -1.234388e-06 -0.006562745 0 3880000 -0.0065627463 -0.0065627463 2.370599e-07 1.2253277e-06 6.8513262e-07 -1.1992806e-06 -0.0065627463 0 3880100 -0.0065627476 -0.0065627476 2.3271403e-07 1.1951019e-06 6.685497e-07 -1.1655095e-06 -0.0065627476 0 3880200 -0.0065627488 -0.0065627488 2.2838546e-07 1.1657445e-06 6.5242479e-07 -1.1330129e-06 -0.0065627488 0 3880300 -0.00656275 -0.00656275 2.2408014e-07 1.1372284e-06 6.3674456e-07 -1.1017325e-06 -0.00656275 0 3880400 -0.0065627512 -0.0065627512 2.1980346e-07 1.1095271e-06 6.214961e-07 -1.0716129e-06 -0.0065627512 0 3880500 -0.0065627523 -0.0065627523 2.1556024e-07 1.0826154e-06 6.0666683e-07 -1.0426015e-06 -0.0065627523 0 3880600 -0.0065627534 -0.0065627534 2.1135473e-07 1.0564684e-06 5.9224451e-07 -1.0146487e-06 -0.0065627534 0 3880700 -0.0065627545 -0.0065627545 2.0719075e-07 1.0310624e-06 5.7821728e-07 -9.8770742e-07 -0.0065627545 0 3880800 -0.0065627555 -0.0065627555 2.0307166e-07 1.0063743e-06 5.645736e-07 -9.6173292e-07 -0.0065627555 0 3880900 -0.0065627565 -0.0065627565 1.9900042e-07 9.8238183e-07 5.5130224e-07 -9.366828e-07 -0.0065627565 0 3881000 -0.0065627575 -0.0065627575 1.9497962e-07 9.590634e-07 5.3839231e-07 -9.1251684e-07 -0.0065627575 0 3881100 -0.0065627584 -0.0065627584 1.9101151e-07 9.3639812e-07 5.2583325e-07 -8.8919682e-07 -0.0065627584 0 3881200 -0.0065627594 -0.0065627594 1.8709802e-07 9.1436579e-07 5.1361476e-07 -8.666865e-07 -0.0065627594 0 3881300 -0.0065627603 -0.0065627603 1.8324079e-07 8.9294688e-07 5.0172688e-07 -8.4495139e-07 -0.0065627603 0 3881400 -0.0065627611 -0.0065627611 1.7944121e-07 8.7212245e-07 4.9015992e-07 -8.2395875e-07 -0.0065627611 0 3881500 -0.006562762 -0.006562762 1.7570042e-07 8.5187423e-07 4.7890448e-07 -8.0367744e-07 -0.006562762 0 3881600 -0.0065627628 -0.0065627628 1.7201935e-07 8.321845e-07 4.6795144e-07 -7.8407788e-07 -0.0065627628 0 3881700 -0.0065627636 -0.0065627636 1.6839874e-07 8.1303614e-07 4.5729194e-07 -7.6513187e-07 -0.0065627636 0 3881800 -0.0065627644 -0.0065627644 1.648391e-07 7.9441256e-07 4.4691739e-07 -7.4681264e-07 -0.0065627644 0 3881900 -0.0065627652 -0.0065627652 1.6134083e-07 7.7629774e-07 4.3681944e-07 -7.2909468e-07 -0.0065627652 0 3882000 -0.0065627659 -0.0065627659 1.5790416e-07 7.5867615e-07 4.2699001e-07 -7.1195368e-07 -0.0065627659 0 3882100 -0.0065627666 -0.0065627666 1.5452917e-07 7.4153278e-07 4.1742123e-07 -6.953665e-07 -0.0065627666 0 3882200 -0.0065627673 -0.0065627673 1.5121581e-07 7.2485307e-07 4.081055e-07 -6.7931113e-07 -0.0065627673 0 3882300 -0.006562768 -0.006562768 1.4796397e-07 7.0862299e-07 3.9903544e-07 -6.6376652e-07 -0.006562768 0 3882400 -0.0065627687 -0.0065627687 1.4477339e-07 6.9282892e-07 3.9020386e-07 -6.4871262e-07 -0.0065627687 0 3882500 -0.0065627694 -0.0065627694 1.4164371e-07 6.7745767e-07 3.8160382e-07 -6.3413036e-07 -0.0065627694 0 3882600 -0.00656277 -0.00656277 1.3857454e-07 6.6249651e-07 3.7322859e-07 -6.2000146e-07 -0.00656277 0 3882700 -0.0065627707 -0.0065627707 1.3556539e-07 6.479331e-07 3.6507161e-07 -6.0630855e-07 -0.0065627707 0 3882800 -0.0065627713 -0.0065627713 1.3261567e-07 6.3375548e-07 3.5712652e-07 -5.9303499e-07 -0.0065627713 0 3882900 -0.0065627719 -0.0065627719 1.2972481e-07 6.1995212e-07 3.4938721e-07 -5.8016491e-07 -0.0065627719 0 3883000 -0.0065627725 -0.0065627725 1.268921e-07 6.0651179e-07 3.4184769e-07 -5.6768318e-07 -0.0065627725 0 3883100 -0.0065627731 -0.0065627731 1.2411687e-07 5.9342369e-07 3.3450219e-07 -5.5557527e-07 -0.0065627731 0 3883200 -0.0065627737 -0.0065627737 1.2139834e-07 5.8067732e-07 3.2734508e-07 -5.4382737e-07 -0.0065627737 0 3883300 -0.0065627742 -0.0065627742 1.1873576e-07 5.6826255e-07 3.2037094e-07 -5.324262e-07 -0.0065627742 0 3883400 -0.0065627748 -0.0065627748 1.1612829e-07 5.5616953e-07 3.1357447e-07 -5.2135912e-07 -0.0065627748 0 3883500 -0.0065627753 -0.0065627753 1.1357511e-07 5.4438875e-07 3.0695057e-07 -5.1061399e-07 -0.0065627753 0 3883600 -0.0065627759 -0.0065627759 1.1107536e-07 5.3291102e-07 3.0049429e-07 -5.0017922e-07 -0.0065627759 0 3883700 -0.0065627764 -0.0065627764 1.0862816e-07 5.2172738e-07 2.942008e-07 -4.900437e-07 -0.0065627764 0 3883800 -0.0065627769 -0.0065627769 1.0623263e-07 5.1082924e-07 2.8806545e-07 -4.8019679e-07 -0.0065627769 0 3883900 -0.0065627774 -0.0065627774 1.0388787e-07 5.0020821e-07 2.820837e-07 -4.7062831e-07 -0.0065627774 0 3884000 -0.0065627779 -0.0065627779 1.0159296e-07 4.898562e-07 2.7625118e-07 -4.6132849e-07 -0.0065627779 0 3884100 -0.0065627784 -0.0065627784 9.9347018e-08 4.7976537e-07 2.7056364e-07 -4.5228795e-07 -0.0065627784 0 3884200 -0.0065627789 -0.0065627789 9.7149098e-08 4.6992812e-07 2.6501694e-07 -4.4349776e-07 -0.0065627789 0 3884300 -0.0065627794 -0.0065627794 9.4998295e-08 4.6033709e-07 2.5960709e-07 -4.3494929e-07 -0.0065627794 0 3884400 -0.0065627798 -0.0065627798 9.2893705e-08 4.5098517e-07 2.5433022e-07 -4.2663428e-07 -0.0065627798 0 3884500 -0.0065627803 -0.0065627803 9.0834403e-08 4.4186545e-07 2.4918256e-07 -4.185448e-07 -0.0065627803 0 3884600 -0.0065627807 -0.0065627807 8.8819472e-08 4.3297124e-07 2.4416046e-07 -4.1067329e-07 -0.0065627807 0 3884700 -0.0065627812 -0.0065627812 8.6848027e-08 4.2429608e-07 2.3926039e-07 -4.030124e-07 -0.0065627812 0 3884800 -0.0065627816 -0.0065627816 8.491916e-08 4.1583369e-07 2.3447893e-07 -3.9555514e-07 -0.0065627816 0 3884900 -0.0065627821 -0.0065627821 8.3031989e-08 4.0757798e-07 2.2981274e-07 -3.8829476e-07 -0.0065627821 0 3885000 -0.0065627825 -0.0065627825 8.1185631e-08 3.9952309e-07 2.2525861e-07 -3.8122481e-07 -0.0065627825 0 3885100 -0.0065627829 -0.0065627829 7.9379209e-08 3.9166329e-07 2.208134e-07 -3.7433906e-07 -0.0065627829 0 3885200 -0.0065627833 -0.0065627833 7.7611875e-08 3.8399307e-07 2.1647408e-07 -3.6763153e-07 -0.0065627833 0 3885300 -0.0065627837 -0.0065627837 7.5882766e-08 3.7650706e-07 2.1223771e-07 -3.6109647e-07 -0.0065627837 0 3885400 -0.0065627841 -0.0065627841 7.4191054e-08 3.6920007e-07 2.0810144e-07 -3.5472834e-07 -0.0065627841 0 3885500 -0.0065627845 -0.0065627845 7.2535909e-08 3.6206707e-07 2.0406249e-07 -3.4852184e-07 -0.0065627845 0 3885600 -0.0065627849 -0.0065627849 7.0916515e-08 3.551032e-07 2.0011818e-07 -3.4247183e-07 -0.0065627849 0 3885700 -0.0065627853 -0.0065627853 6.9332078e-08 3.4830371e-07 1.9626592e-07 -3.3657339e-07 -0.0065627853 0 3885800 -0.0065627857 -0.0065627857 6.7781812e-08 3.4166404e-07 1.9250317e-07 -3.3082177e-07 -0.0065627857 0 3885900 -0.006562786 -0.006562786 6.626494e-08 3.3517973e-07 1.8882749e-07 -3.252124e-07 -0.006562786 0 3886000 -0.0065627864 -0.0065627864 6.4780694e-08 3.2884651e-07 1.8523648e-07 -3.1974091e-07 -0.0065627864 0 3886100 -0.0065627868 -0.0065627868 6.3328338e-08 3.2266016e-07 1.8172786e-07 -3.1440301e-07 -0.0065627868 0 3886200 -0.0065627871 -0.0065627871 6.1907139e-08 3.1661667e-07 1.7829939e-07 -3.0919464e-07 -0.0065627871 0 3886300 -0.0065627875 -0.0065627875 6.0516381e-08 3.1071212e-07 1.7494889e-07 -3.0411186e-07 -0.0065627875 0 3886400 -0.0065627878 -0.0065627878 5.915536e-08 3.0494268e-07 1.7167426e-07 -2.9915086e-07 -0.0065627878 0 3886500 -0.0065627882 -0.0065627882 5.782337e-08 2.9930468e-07 1.6847345e-07 -2.9430801e-07 -0.0065627882 0 3886600 -0.0065627885 -0.0065627885 5.6519754e-08 2.9379454e-07 1.6534447e-07 -2.8957975e-07 -0.0065627885 0 3886700 -0.0065627889 -0.0065627889 5.5243842e-08 2.8840878e-07 1.6228543e-07 -2.8496268e-07 -0.0065627889 0 3886771 -0.0065627891 -0.0065627891 5.4354407e-08 2.8465856e-07 1.6015491e-07 -2.8175025e-07 -0.0065627891 0 Loop time of 43.9469 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656265137659 -0.00656278911844 -0.0065627891218 Force two-norm initial, final = 3.4103e-05 1.83249e-06 Force max component initial, final = 2.96643e-05 3.01876e-07 Final line search alpha, max atom move = 1 3.01876e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.449 | 39.449 | 39.449 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2095 | 1.2095 | 1.2095 | 0.0 | 2.75 Output | 0.003459 | 0.003459 | 0.003459 | 0.0 | 0.01 Modify | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.23 Other | | 3.185 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3886771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3886771 -0.0065599449 -0.0065599449 0.0037681751 -0.0042671026 0.0034552905 0.012116337 -0.0065599449 0 3886800 -0.0065599546 -0.0065599546 5.8833526e-05 -0.0010792592 0.00030710481 0.00094865498 -0.0065599546 0 3886900 -0.0065599611 -0.0065599611 4.7980077e-07 2.8788245e-06 2.7662008e-06 -4.2056229e-06 -0.0065599611 0 3887000 -0.0065599672 -0.0065599672 4.8293268e-07 4.8476979e-06 1.0134828e-06 -4.4123827e-06 -0.0065599672 0 3887100 -0.006559973 -0.006559973 4.8620011e-07 4.7165973e-06 9.8434746e-07 -4.2423445e-06 -0.006559973 0 3887200 -0.0065599785 -0.0065599785 4.8832474e-07 4.584523e-06 9.6101558e-07 -4.0805644e-06 -0.0065599785 0 3887300 -0.0065599837 -0.0065599837 4.8941236e-07 4.4567111e-06 9.3819645e-07 -3.9266705e-06 -0.0065599837 0 3887400 -0.0065599887 -0.0065599887 4.8956188e-07 4.3330264e-06 9.1587428e-07 -3.780215e-06 -0.0065599887 0 3887500 -0.0065599934 -0.0065599934 4.888644e-07 4.2133246e-06 8.940472e-07 -3.6407786e-06 -0.0065599934 0 3887600 -0.0065599979 -0.0065599979 4.8740371e-07 4.0974665e-06 8.727124e-07 -3.5079678e-06 -0.0065599979 0 3887700 -0.0065600022 -0.0065600022 4.8525691e-07 3.9853184e-06 8.5186617e-07 -3.3814138e-06 -0.0065600022 0 3887800 -0.0065600063 -0.0065600063 4.8249486e-07 3.8767511e-06 8.3150407e-07 -3.2607706e-06 -0.0065600063 0 3887900 -0.0065600102 -0.0065600102 4.7918272e-07 3.7716405e-06 8.1162095e-07 -3.1457133e-06 -0.0065600102 0 3888000 -0.0065600139 -0.0065600139 4.7538031e-07 3.6698668e-06 7.9221109e-07 -3.035937e-06 -0.0065600139 0 3888100 -0.0065600174 -0.0065600174 4.7114257e-07 3.5713148e-06 7.7326825e-07 -2.9311554e-06 -0.0065600174 0 3888200 -0.0065600208 -0.0065600208 4.6651989e-07 3.4758735e-06 7.5478571e-07 -2.8310995e-06 -0.0065600208 0 3888300 -0.0065600241 -0.0065600241 4.6155852e-07 3.3834358e-06 7.3675641e-07 -2.7355166e-06 -0.0065600241 0 3888400 -0.0065600272 -0.0065600272 4.5630078e-07 3.2938985e-06 7.1917292e-07 -2.6441691e-06 -0.0065600272 0 3888500 -0.0065600301 -0.0065600301 4.5078549e-07 3.2071624e-06 7.020276e-07 -2.5568335e-06 -0.0065600301 0 3888600 -0.006560033 -0.006560033 4.4504814e-07 3.1231316e-06 6.8531252e-07 -2.4732997e-06 -0.006560033 0 3888700 -0.0065600357 -0.0065600357 4.3912117e-07 3.0417139e-06 6.6901959e-07 -2.39337e-06 -0.0065600357 0 3888800 -0.0065600383 -0.0065600383 4.3303424e-07 2.9628204e-06 6.531406e-07 -2.3168582e-06 -0.0065600383 0 3888900 -0.0065600408 -0.0065600408 4.2681438e-07 2.8863652e-06 6.3766717e-07 -2.2435892e-06 -0.0065600408 0 3889000 -0.0065600432 -0.0065600432 4.2048629e-07 2.8122657e-06 6.2259093e-07 -2.1733978e-06 -0.0065600432 0 3889100 -0.0065600455 -0.0065600455 4.1407238e-07 2.7404423e-06 6.0790337e-07 -2.1061285e-06 -0.0065600455 0 3889200 -0.0065600477 -0.0065600477 4.0759311e-07 2.6708181e-06 5.9359604e-07 -2.0416348e-06 -0.0065600477 0 3889300 -0.0065600499 -0.0065600499 4.0106702e-07 2.603319e-06 5.7966042e-07 -1.9797783e-06 -0.0065600499 0 3889400 -0.0065600519 -0.0065600519 3.9451094e-07 2.5378737e-06 5.6608806e-07 -1.9204289e-06 -0.0065600519 0 3889500 -0.0065600539 -0.0065600539 3.879401e-07 2.4744132e-06 5.5287052e-07 -1.8634634e-06 -0.0065600539 0 3889600 -0.0065600558 -0.0065600558 3.8136826e-07 2.4128712e-06 5.3999944e-07 -1.8087658e-06 -0.0065600558 0 3889700 -0.0065600576 -0.0065600576 3.7480783e-07 2.3531835e-06 5.2746649e-07 -1.7562265e-06 -0.0065600576 0 3889800 -0.0065600594 -0.0065600594 3.6827e-07 2.2952885e-06 5.1526348e-07 -1.705742e-06 -0.0065600594 0 3889900 -0.0065600611 -0.0065600611 3.617648e-07 2.2391265e-06 5.0338226e-07 -1.6572144e-06 -0.0065600611 0 3890000 -0.0065600627 -0.0065600627 3.5530121e-07 2.1846401e-06 4.9181481e-07 -1.6105513e-06 -0.0065600627 0 3890100 -0.0065600643 -0.0065600643 3.4888725e-07 2.1317737e-06 4.8055323e-07 -1.5656652e-06 -0.0065600643 0 3890200 -0.0065600659 -0.0065600659 3.4253004e-07 2.080474e-06 4.6958972e-07 -1.5224735e-06 -0.0065600659 0 3890300 -0.0065600674 -0.0065600674 3.3623592e-07 2.0306892e-06 4.589166e-07 -1.480898e-06 -0.0065600674 0 3890400 -0.0065600688 -0.0065600688 3.3001045e-07 1.9823696e-06 4.4852636e-07 -1.4408646e-06 -0.0065600688 0 3890500 -0.0065600702 -0.0065600702 3.2385852e-07 1.9354672e-06 4.3841157e-07 -1.4023032e-06 -0.0065600702 0 3890600 -0.0065600715 -0.0065600715 3.1778438e-07 1.8899355e-06 4.2856499e-07 -1.3651474e-06 -0.0065600715 0 3890700 -0.0065600729 -0.0065600729 3.1179173e-07 1.8457299e-06 4.1897949e-07 -1.3293342e-06 -0.0065600729 0 3890800 -0.0065600741 -0.0065600741 3.0588374e-07 1.8028071e-06 4.0964811e-07 -1.2948039e-06 -0.0065600741 0 3890900 -0.0065600754 -0.0065600754 3.0006309e-07 1.7611254e-06 4.0056399e-07 -1.2615002e-06 -0.0065600754 0 3891000 -0.0065600765 -0.0065600765 2.94332e-07 1.7206447e-06 3.9172047e-07 -1.2293692e-06 -0.0065600765 0 3891100 -0.0065600777 -0.0065600777 2.8869234e-07 1.6813261e-06 3.8311101e-07 -1.1983601e-06 -0.0065600777 0 3891200 -0.0065600788 -0.0065600788 2.8314559e-07 1.643132e-06 3.7472922e-07 -1.1684245e-06 -0.0065600788 0 3891300 -0.0065600799 -0.0065600799 2.776929e-07 1.6060264e-06 3.6656886e-07 -1.1395165e-06 -0.0065600799 0 3891400 -0.006560081 -0.006560081 2.7233512e-07 1.5699742e-06 3.5862384e-07 -1.1115927e-06 -0.006560081 0 3891500 -0.006560082 -0.006560082 2.6707281e-07 1.5349417e-06 3.5088818e-07 -1.0846114e-06 -0.006560082 0 3891600 -0.006560083 -0.006560083 2.6190634e-07 1.5008963e-06 3.4335613e-07 -1.0585335e-06 -0.006560083 0 3891700 -0.006560084 -0.006560084 2.5683579e-07 1.4678067e-06 3.36022e-07 -1.0333213e-06 -0.006560084 0 3891800 -0.006560085 -0.006560085 2.5186106e-07 1.4356422e-06 3.2888027e-07 -1.0089393e-06 -0.006560085 0 3891900 -0.0065600859 -0.0065600859 2.469819e-07 1.4043738e-06 3.2192558e-07 -9.8535365e-07 -0.0065600859 0 3892000 -0.0065600868 -0.0065600868 2.4219784e-07 1.3739729e-06 3.1515268e-07 -9.6253201e-07 -0.0065600868 0 3892100 -0.0065600877 -0.0065600877 2.3750832e-07 1.3444122e-06 3.0855647e-07 -9.4044369e-07 -0.0065600877 0 3892200 -0.0065600886 -0.0065600886 2.3291262e-07 1.3156653e-06 3.0213199e-07 -9.1905938e-07 -0.0065600886 0 3892300 -0.0065600894 -0.0065600894 2.2840989e-07 1.2877065e-06 2.9587438e-07 -8.9835125e-07 -0.0065600894 0 3892400 -0.0065600902 -0.0065600902 2.2399922e-07 1.2605114e-06 2.8977896e-07 -8.7829267e-07 -0.0065600902 0 3892500 -0.006560091 -0.006560091 2.1967957e-07 1.2340559e-06 2.8384114e-07 -8.5885829e-07 -0.006560091 0 3892600 -0.0065600918 -0.0065600918 2.1544985e-07 1.208317e-06 2.7805648e-07 -8.4002393e-07 -0.0065600918 0 3892700 -0.0065600926 -0.0065600926 2.1130886e-07 1.1832725e-06 2.7242062e-07 -8.2176655e-07 -0.0065600926 0 3892800 -0.0065600933 -0.0065600933 2.0725538e-07 1.1589009e-06 2.6692936e-07 -8.040641e-07 -0.0065600933 0 3892900 -0.0065600941 -0.0065600941 2.0328812e-07 1.1351813e-06 2.6157861e-07 -7.8689554e-07 -0.0065600941 0 3893000 -0.0065600948 -0.0065600948 1.9940575e-07 1.1120936e-06 2.5636439e-07 -7.7024078e-07 -0.0065600948 0 3893100 -0.0065600955 -0.0065600955 1.956069e-07 1.0896185e-06 2.5128283e-07 -7.5408065e-07 -0.0065600955 0 3893200 -0.0065600962 -0.0065600962 1.9189017e-07 1.0677372e-06 2.4633016e-07 -7.383968e-07 -0.0065600962 0 3893300 -0.0065600969 -0.0065600969 1.8825414e-07 1.0464314e-06 2.4150274e-07 -7.2317169e-07 -0.0065600969 0 3893400 -0.0065600975 -0.0065600975 1.8469736e-07 1.0256836e-06 2.3679701e-07 -7.0838856e-07 -0.0065600975 0 3893500 -0.0065600982 -0.0065600982 1.8121838e-07 1.005477e-06 2.3220953e-07 -6.9403135e-07 -0.0065600982 0 3893600 -0.0065600988 -0.0065600988 1.7781573e-07 9.8579496e-07 2.2773695e-07 -6.8008471e-07 -0.0065600988 0 3893700 -0.0065600994 -0.0065600994 1.7448794e-07 9.6662175e-07 2.23376e-07 -6.6653394e-07 -0.0065600994 0 3893800 -0.0065601 -0.0065601 1.7123353e-07 9.47942e-07 2.1912356e-07 -6.5336498e-07 -0.0065601 0 3893900 -0.0065601006 -0.0065601006 1.6805102e-07 9.2974087e-07 2.1497654e-07 -6.4056434e-07 -0.0065601006 0 3894000 -0.0065601012 -0.0065601012 1.6493895e-07 9.1200401e-07 2.1093196e-07 -6.2811911e-07 -0.0065601012 0 3894100 -0.0065601018 -0.0065601018 1.6189585e-07 8.9471754e-07 2.0698692e-07 -6.160169e-07 -0.0065601018 0 3894200 -0.0065601024 -0.0065601024 1.5892027e-07 8.7786803e-07 2.0313865e-07 -6.0424586e-07 -0.0065601024 0 3894300 -0.0065601029 -0.0065601029 1.5601076e-07 8.6144249e-07 1.9938439e-07 -5.9279462e-07 -0.0065601029 0 3894400 -0.0065601035 -0.0065601035 1.5316589e-07 8.4542838e-07 1.9572152e-07 -5.8165223e-07 -0.0065601035 0 3894500 -0.006560104 -0.006560104 1.5038424e-07 8.298135e-07 1.9214746e-07 -5.7080824e-07 -0.006560104 0 3894600 -0.0065601045 -0.0065601045 1.4766441e-07 8.1458611e-07 1.886597e-07 -5.602526e-07 -0.0065601045 0 3894700 -0.006560105 -0.006560105 1.4500503e-07 7.9973487e-07 1.8525586e-07 -5.4997566e-07 -0.006560105 0 3894800 -0.0065601055 -0.0065601055 1.4240472e-07 7.852487e-07 1.819336e-07 -5.3996814e-07 -0.0065601055 0 3894900 -0.006560106 -0.006560106 1.3986213e-07 7.7111697e-07 1.7869059e-07 -5.3022116e-07 -0.006560106 0 3895000 -0.0065601065 -0.0065601065 1.3737595e-07 7.5732936e-07 1.7552466e-07 -5.2072617e-07 -0.0065601065 0 3895100 -0.006560107 -0.006560107 1.3494486e-07 7.4387588e-07 1.7243365e-07 -5.1147494e-07 -0.006560107 0 3895200 -0.0065601075 -0.0065601075 1.325676e-07 7.3074688e-07 1.6941549e-07 -5.0245957e-07 -0.0065601075 0 3895300 -0.006560108 -0.006560108 1.3024289e-07 7.17933e-07 1.6646816e-07 -4.9367248e-07 -0.006560108 0 3895400 -0.0065601084 -0.0065601084 1.2796951e-07 7.0542518e-07 1.6358968e-07 -4.8510633e-07 -0.0065601084 0 3895500 -0.0065601089 -0.0065601089 1.2574622e-07 6.9321463e-07 1.6077817e-07 -4.7675414e-07 -0.0065601089 0 3895600 -0.0065601093 -0.0065601093 1.2357185e-07 6.8129289e-07 1.5803178e-07 -4.6860912e-07 -0.0065601093 0 3895700 -0.0065601097 -0.0065601097 1.2144522e-07 6.6965171e-07 1.5534872e-07 -4.6066477e-07 -0.0065601097 0 3895800 -0.0065601102 -0.0065601102 1.1936519e-07 6.5828315e-07 1.5272724e-07 -4.5291482e-07 -0.0065601102 0 3895900 -0.0065601106 -0.0065601106 1.1733064e-07 6.4717948e-07 1.5016568e-07 -4.4535324e-07 -0.0065601106 0 3896000 -0.006560111 -0.006560111 1.1534046e-07 6.3633324e-07 1.4766236e-07 -4.3797422e-07 -0.006560111 0 3896100 -0.0065601114 -0.0065601114 1.1339359e-07 6.257372e-07 1.4521573e-07 -4.3077216e-07 -0.0065601114 0 3896200 -0.0065601118 -0.0065601118 1.1148896e-07 6.1538433e-07 1.4282424e-07 -4.2374168e-07 -0.0065601118 0 3896300 -0.0065601122 -0.0065601122 1.0962557e-07 6.0526787e-07 1.4048639e-07 -4.1687754e-07 -0.0065601122 0 3896347 -0.0065601124 -0.0065601124 1.0878197e-07 6.0069186e-07 1.394286e-07 -4.1377454e-07 -0.0065601124 0 Loop time of 41.9833 on 1 procs for 9576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655994494862 -0.00656011242292 -0.00656011242292 Force two-norm initial, final = 3.60833e-05 1.98599e-06 Force max component initial, final = 3.19946e-05 4.16297e-07 Final line search alpha, max atom move = 0.5 2.08148e-07 Iterations, force evaluations = 9576 9577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.125 | 38.125 | 38.125 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97605 | 0.97605 | 0.97605 | 0.0 | 2.32 Output | 0.019663 | 0.019663 | 0.019663 | 0.0 | 0.05 Modify | 0.050975 | 0.050975 | 0.050975 | 0.0 | 0.12 Other | | 2.811 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3896347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3896347 -0.0065572228 -0.0065572228 0.003894895 -0.0037756323 0.0029389246 0.012521393 -0.0065572228 0 3896400 -0.0065572343 -0.0065572343 2.8379837e-06 -0.00020756008 7.5999836e-05 0.00014007419 -0.0065572343 0 3896500 -0.0065572409 -0.0065572409 6.7318684e-07 6.2152411e-06 8.7676896e-07 -5.0724496e-06 -0.0065572409 0 3896600 -0.0065572473 -0.0065572473 6.719016e-07 6.4555157e-06 4.9524662e-07 -4.9350576e-06 -0.0065572473 0 3896700 -0.0065572533 -0.0065572533 6.6970031e-07 6.2747463e-06 4.8546124e-07 -4.7511066e-06 -0.0065572533 0 3896800 -0.006557259 -0.006557259 6.6654664e-07 6.0989275e-06 4.7677109e-07 -4.5760587e-06 -0.006557259 0 3896900 -0.0065572645 -0.0065572645 6.6254175e-07 5.9289563e-06 4.6807843e-07 -4.4094095e-06 -0.0065572645 0 3897000 -0.0065572697 -0.0065572697 6.5777846e-07 5.7646213e-06 4.5939941e-07 -4.2506853e-06 -0.0065572697 0 3897100 -0.0065572747 -0.0065572747 6.5234182e-07 5.6057164e-06 4.507513e-07 -4.0994422e-06 -0.0065572747 0 3897200 -0.0065572794 -0.0065572794 6.4630975e-07 5.4520436e-06 4.421495e-07 -3.9552639e-06 -0.0065572794 0 3897300 -0.0065572839 -0.0065572839 6.3975358e-07 5.303413e-06 4.3360773e-07 -3.81776e-06 -0.0065572839 0 3897400 -0.0065572882 -0.0065572882 6.3273857e-07 5.159642e-06 4.2513811e-07 -3.6865644e-06 -0.0065572882 0 3897500 -0.0065572923 -0.0065572923 6.2532437e-07 5.020555e-06 4.1675137e-07 -3.5613333e-06 -0.0065572923 0 3897600 -0.0065572963 -0.0065572963 6.175655e-07 4.8859835e-06 4.0845691e-07 -3.4417439e-06 -0.0065572963 0 3897700 -0.0065573 -0.0065573 6.0951169e-07 4.7557655e-06 4.0026296e-07 -3.3274934e-06 -0.0065573 0 3897800 -0.0065573036 -0.0065573036 6.0120831e-07 4.6297451e-06 3.9217665e-07 -3.2182968e-06 -0.0065573036 0 3897900 -0.0065573071 -0.0065573071 5.9269671e-07 4.5077727e-06 3.8420415e-07 -3.1138867e-06 -0.0065573071 0 3898000 -0.0065573104 -0.0065573104 5.8401449e-07 4.3897042e-06 3.7635068e-07 -3.0140114e-06 -0.0065573104 0 3898100 -0.0065573136 -0.0065573136 5.7519585e-07 4.2754011e-06 3.686207e-07 -2.9184343e-06 -0.0065573136 0 3898200 -0.0065573166 -0.0065573166 5.6627185e-07 4.1647305e-06 3.610179e-07 -2.8269328e-06 -0.0065573166 0 3898300 -0.0065573196 -0.0065573196 5.5727064e-07 4.0575641e-06 3.5354529e-07 -2.7392974e-06 -0.0065573196 0 3898400 -0.0065573224 -0.0065573224 5.4821771e-07 3.9537787e-06 3.4620531e-07 -2.6553309e-06 -0.0065573224 0 3898500 -0.0065573251 -0.0065573251 5.3913608e-07 3.8532559e-06 3.389998e-07 -2.5748474e-06 -0.0065573251 0 3898600 -0.0065573277 -0.0065573277 5.3004655e-07 3.7558815e-06 3.3193011e-07 -2.4976719e-06 -0.0065573277 0 3898700 -0.0065573302 -0.0065573302 5.2096784e-07 3.6615458e-06 3.2499718e-07 -2.4236395e-06 -0.0065573302 0 3898800 -0.0065573326 -0.0065573326 5.1191675e-07 3.5701432e-06 3.182015e-07 -2.3525945e-06 -0.0065573326 0 3898900 -0.006557335 -0.006557335 5.0290835e-07 3.481572e-06 3.1154321e-07 -2.2843901e-06 -0.006557335 0 3899000 -0.0065573372 -0.0065573372 4.939561e-07 3.3957343e-06 3.0502213e-07 -2.2188881e-06 -0.0065573372 0 3899100 -0.0065573394 -0.0065573394 4.8507199e-07 3.3125358e-06 2.9863779e-07 -2.1559577e-06 -0.0065573394 0 3899200 -0.0065573415 -0.0065573415 4.762667e-07 3.231886e-06 2.9238947e-07 -2.0954754e-06 -0.0065573415 0 3899300 -0.0065573435 -0.0065573435 4.6754961e-07 3.1536973e-06 2.8627617e-07 -2.0373247e-06 -0.0065573435 0 3899400 -0.0065573455 -0.0065573455 4.5892901e-07 3.0778857e-06 2.8029674e-07 -1.9813954e-06 -0.0065573455 0 3899500 -0.0065573474 -0.0065573474 4.5041217e-07 3.0043702e-06 2.7444985e-07 -1.9275835e-06 -0.0065573474 0 3899600 -0.0065573492 -0.0065573492 4.4200538e-07 2.9330726e-06 2.6873394e-07 -1.8757904e-06 -0.0065573492 0 3899700 -0.006557351 -0.006557351 4.3371408e-07 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-0.0065573924 2.1638805e-07 1.3192104e-06 1.2822539e-07 -7.9827162e-07 -0.0065573924 0 3903500 -0.0065573931 -0.0065573931 2.1263319e-07 1.2954539e-06 1.2601383e-07 -7.8356819e-07 -0.0065573931 0 3903600 -0.0065573938 -0.0065573938 2.0896438e-07 1.2722993e-06 1.2385488e-07 -7.6926107e-07 -0.0065573938 0 3903700 -0.0065573945 -0.0065573945 2.0537962e-07 1.2497284e-06 1.2174716e-07 -7.5533671e-07 -0.0065573945 0 3903800 -0.0065573952 -0.0065573952 2.0187695e-07 1.2277237e-06 1.196893e-07 -7.417821e-07 -0.0065573952 0 3903900 -0.0065573958 -0.0065573958 1.9845442e-07 1.2062681e-06 1.1767995e-07 -7.2858476e-07 -0.0065573958 0 3904000 -0.0065573965 -0.0065573965 1.9511014e-07 1.1853453e-06 1.1571784e-07 -7.1573269e-07 -0.0065573965 0 3904100 -0.0065573971 -0.0065573971 1.9184222e-07 1.1649394e-06 1.1380169e-07 -7.032144e-07 -0.0065573971 0 3904200 -0.0065573978 -0.0065573978 1.8864883e-07 1.1450351e-06 1.1193028e-07 -6.9101886e-07 -0.0065573978 0 3904300 -0.0065573984 -0.0065573984 1.8552817e-07 1.1256175e-06 1.101024e-07 -6.7913542e-07 -0.0065573984 0 3904400 -0.006557399 -0.006557399 1.8247846e-07 1.1066724e-06 1.083169e-07 -6.675539e-07 -0.006557399 0 3904500 -0.0065573996 -0.0065573996 1.7949797e-07 1.0881858e-06 1.0657262e-07 -6.562645e-07 -0.0065573996 0 3904600 -0.0065574002 -0.0065574002 1.7658498e-07 1.0701443e-06 1.0486848e-07 -6.452578e-07 -0.0065574002 0 3904700 -0.0065574008 -0.0065574008 1.7373784e-07 1.0525349e-06 1.032034e-07 -6.3452474e-07 -0.0065574008 0 3904800 -0.0065574014 -0.0065574014 1.7095492e-07 1.035345e-06 1.0157633e-07 -6.2405658e-07 -0.0065574014 0 3904900 -0.006557402 -0.006557402 1.6823462e-07 1.0185626e-06 9.9986265e-08 -6.1384497e-07 -0.006557402 0 3905000 -0.0065574025 -0.0065574025 1.6557536e-07 1.0021757e-06 9.8432188e-08 -6.0388183e-07 -0.0065574025 0 3905100 -0.0065574031 -0.0065574031 1.6297563e-07 9.8617311e-07 9.6913164e-08 -5.9415939e-07 -0.0065574031 0 3905200 -0.0065574036 -0.0065574036 1.6043393e-07 9.7054372e-07 9.5428256e-08 -5.8467017e-07 -0.0065574036 0 3905300 -0.0065574042 -0.0065574042 1.5794881e-07 9.5527687e-07 9.3976543e-08 -5.7540699e-07 -0.0065574042 0 3905400 -0.0065574047 -0.0065574047 1.5551883e-07 9.4036224e-07 9.255714e-08 -5.663629e-07 -0.0065574047 0 3905500 -0.0065574052 -0.0065574052 1.531426e-07 9.2578982e-07 9.1169203e-08 -5.5753121e-07 -0.0065574052 0 3905600 -0.0065574057 -0.0065574057 1.5081878e-07 9.1154996e-07 8.9811882e-08 -5.489055e-07 -0.0065574057 0 3905700 -0.0065574062 -0.0065574062 1.4854602e-07 8.9763324e-07 8.8484364e-08 -5.4047955e-07 -0.0065574062 0 3905800 -0.0065574067 -0.0065574067 1.4632305e-07 8.8403064e-07 8.7185878e-08 -5.3224738e-07 -0.0065574067 0 3905900 -0.0065574072 -0.0065574072 1.4414857e-07 8.7073333e-07 8.5915633e-08 -5.2420325e-07 -0.0065574072 0 3906000 -0.0065574077 -0.0065574077 1.4202139e-07 8.5773281e-07 8.4672894e-08 -5.1634154e-07 -0.0065574077 0 3906100 -0.0065574082 -0.0065574082 1.3994029e-07 8.4502085e-07 8.345695e-08 -5.0865693e-07 -0.0065574082 0 3906200 -0.0065574087 -0.0065574087 1.379041e-07 8.3258946e-07 8.2267072e-08 -5.0114423e-07 -0.0065574087 0 3906300 -0.0065574091 -0.0065574091 1.3591168e-07 8.2043089e-07 8.1102592e-08 -4.9379844e-07 -0.0065574091 0 3906347 -0.0065574094 -0.0065574094 1.3499005e-07 8.1480847e-07 8.056387e-08 -4.9040218e-07 -0.0065574094 0 Loop time of 43.7278 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655722280805 -0.00655740935407 -0.00655740935866 Force two-norm initial, final = 3.64031e-05 2.14363e-06 Force max component initial, final = 3.30723e-05 5.11254e-07 Final line search alpha, max atom move = 1 5.11254e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.397 | 39.397 | 39.397 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1187 | 1.1187 | 1.1187 | 0.0 | 2.56 Output | 0.023902 | 0.023902 | 0.023902 | 0.0 | 0.05 Modify | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.07 Other | | 3.157 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3906347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3906347 -0.0065547129 -0.0065547129 0.0036948778 -0.0035970679 0.002815272 0.011866429 -0.0065547129 0 3906400 -0.0065547231 -0.0065547231 2.8774205e-06 -0.00019489922 7.2571629e-05 0.00013095985 -0.0065547231 0 3906500 -0.0065547289 -0.0065547289 8.1911904e-07 6.8634738e-06 4.4126767e-07 -4.8473844e-06 -0.0065547289 0 3906600 -0.0065547344 -0.0065547344 8.1057539e-07 7.0647382e-06 8.8101133e-08 -4.7211132e-06 -0.0065547344 0 3906700 -0.0065547397 -0.0065547397 8.014892e-07 6.869684e-06 8.9005489e-08 -4.5542218e-06 -0.0065547397 0 3906800 -0.0065547447 -0.0065547447 7.9187801e-07 6.6801411e-06 9.0646427e-08 -4.3951535e-06 -0.0065547447 0 3906900 -0.0065547495 -0.0065547495 7.81815e-07 6.496927e-06 9.1984434e-08 -4.2434664e-06 -0.0065547495 0 3907000 -0.0065547541 -0.0065547541 7.7136673e-07 6.3198098e-06 9.3044179e-08 -4.0987538e-06 -0.0065547541 0 3907100 -0.0065547585 -0.0065547585 7.6059374e-07 6.1485644e-06 9.3851138e-08 -3.9606343e-06 -0.0065547585 0 3907200 -0.0065547627 -0.0065547627 7.4955117e-07 5.9829745e-06 9.4428772e-08 -3.8287498e-06 -0.0065547627 0 3907300 -0.0065547667 -0.0065547667 7.3828905e-07 5.8228327e-06 9.4798643e-08 -3.7027642e-06 -0.0065547667 0 3907400 -0.0065547705 -0.0065547705 7.2685282e-07 5.6679396e-06 9.4980606e-08 -3.5823617e-06 -0.0065547705 0 3907500 -0.0065547742 -0.0065547742 7.1528368e-07 5.518104e-06 9.4992912e-08 -3.4672459e-06 -0.0065547742 0 3907600 -0.0065547777 -0.0065547777 7.0361888e-07 5.3731421e-06 9.4852292e-08 -3.3571378e-06 -0.0065547777 0 3907700 -0.0065547811 -0.0065547811 6.9189209e-07 5.2328775e-06 9.4574169e-08 -3.2517754e-06 -0.0065547811 0 3907800 -0.0065547844 -0.0065547844 6.8013371e-07 5.0971407e-06 9.4172669e-08 -3.1509123e-06 -0.0065547844 0 3907900 -0.0065547875 -0.0065547875 6.6837107e-07 4.9657687e-06 9.3660773e-08 -3.0543163e-06 -0.0065547875 0 3908000 -0.0065547905 -0.0065547905 6.5662875e-07 4.838605e-06 9.3050373e-08 -2.9617692e-06 -0.0065547905 0 3908100 -0.0065547934 -0.0065547934 6.4492876e-07 4.7154992e-06 9.2352404e-08 -2.8730654e-06 -0.0065547934 0 3908200 -0.0065547962 -0.0065547962 6.332908e-07 4.5963067e-06 9.1576856e-08 -2.7880112e-06 -0.0065547962 0 3908300 -0.0065547989 -0.0065547989 6.2173239e-07 4.4808884e-06 9.0732897e-08 -2.7064241e-06 -0.0065547989 0 3908400 -0.0065548015 -0.0065548015 6.1026914e-07 4.3691107e-06 8.9828915e-08 -2.6281322e-06 -0.0065548015 0 3908500 -0.006554804 -0.006554804 5.9891481e-07 4.260845e-06 8.8872568e-08 -2.5529731e-06 -0.006554804 0 3908600 -0.0065548065 -0.0065548065 5.8768156e-07 4.1559677e-06 8.7870886e-08 -2.480794e-06 -0.0065548065 0 3908700 -0.0065548088 -0.0065548088 5.7658002e-07 4.05436e-06 8.6830264e-08 -2.4114502e-06 -0.0065548088 0 3908800 -0.0065548111 -0.0065548111 5.6561948e-07 3.9559074e-06 8.5756552e-08 -2.3448055e-06 -0.0065548111 0 3908900 -0.0065548133 -0.0065548133 5.5480796e-07 3.8604999e-06 8.4655078e-08 -2.2807311e-06 -0.0065548133 0 3909000 -0.0065548154 -0.0065548154 5.4415233e-07 3.7680316e-06 8.3530684e-08 -2.2191053e-06 -0.0065548154 0 3909100 -0.0065548174 -0.0065548174 5.3365842e-07 3.6784007e-06 8.2387791e-08 -2.1598132e-06 -0.0065548174 0 3909200 -0.0065548194 -0.0065548194 5.2333114e-07 3.5915089e-06 8.1230412e-08 -2.1027459e-06 -0.0065548194 0 3909300 -0.0065548214 -0.0065548214 5.1317453e-07 3.507262e-06 8.0062184e-08 -2.0478006e-06 -0.0065548214 0 3909400 -0.0065548232 -0.0065548232 5.0319183e-07 3.4255691e-06 7.8886416e-08 -1.9948801e-06 -0.0065548232 0 3909500 -0.0065548251 -0.0065548251 4.9338557e-07 3.3463427e-06 7.7706083e-08 -1.943892e-06 -0.0065548251 0 3909600 -0.0065548268 -0.0065548268 4.8375767e-07 3.2694985e-06 7.6523878e-08 -1.8947493e-06 -0.0065548268 0 3909700 -0.0065548286 -0.0065548286 4.7430946e-07 3.1949554e-06 7.5342244e-08 -1.8473693e-06 -0.0065548286 0 3909800 -0.0065548302 -0.0065548302 4.650417e-07 3.1226353e-06 7.4163361e-08 -1.8016736e-06 -0.0065548302 0 3909900 -0.0065548319 -0.0065548319 4.5595474e-07 3.052463e-06 7.2989195e-08 -1.757588e-06 -0.0065548319 0 3910000 -0.0065548334 -0.0065548334 4.4704848e-07 2.9843659e-06 7.1821503e-08 -1.715042e-06 -0.0065548334 0 3910100 -0.006554835 -0.006554835 4.3832242e-07 2.9182743e-06 7.0661844e-08 -1.6739689e-06 -0.006554835 0 3910200 -0.0065548365 -0.0065548365 4.2977575e-07 2.8541208e-06 6.9511625e-08 -1.6343051e-06 -0.0065548365 0 3910300 -0.0065548379 -0.0065548379 4.2140734e-07 2.7918406e-06 6.8372075e-08 -1.5959906e-06 -0.0065548379 0 3910400 -0.0065548394 -0.0065548394 4.1321579e-07 2.7313712e-06 6.7244285e-08 -1.5589681e-06 -0.0065548394 0 3910500 -0.0065548408 -0.0065548408 4.0519947e-07 2.6726525e-06 6.6129222e-08 -1.5231833e-06 -0.0065548408 0 3910600 -0.0065548421 -0.0065548421 3.9735651e-07 2.6156263e-06 6.5027712e-08 -1.4885845e-06 -0.0065548421 0 3910700 -0.0065548434 -0.0065548434 3.896849e-07 2.5602367e-06 6.3940488e-08 -1.4551225e-06 -0.0065548434 0 3910800 -0.0065548447 -0.0065548447 3.8218242e-07 2.5064299e-06 6.2868168e-08 -1.4227508e-06 -0.0065548447 0 3910900 -0.006554846 -0.006554846 3.7484674e-07 2.4541537e-06 6.1811279e-08 -1.3914248e-06 -0.006554846 0 3911000 -0.0065548473 -0.0065548473 3.6767541e-07 2.4033581e-06 6.0770279e-08 -1.3611022e-06 -0.0065548473 0 3911100 -0.0065548485 -0.0065548485 3.6066584e-07 2.3539947e-06 5.9745517e-08 -1.3317427e-06 -0.0065548485 0 3911200 -0.0065548496 -0.0065548496 3.5381539e-07 2.3060168e-06 5.8737314e-08 -1.303308e-06 -0.0065548496 0 3911300 -0.0065548508 -0.0065548508 3.4712136e-07 2.2593795e-06 5.7745894e-08 -1.2757614e-06 -0.0065548508 0 3911400 -0.0065548519 -0.0065548519 3.4058094e-07 2.2140394e-06 5.6771434e-08 -1.249068e-06 -0.0065548519 0 3911500 -0.0065548531 -0.0065548531 3.3419132e-07 2.1699546e-06 5.5814057e-08 -1.2231947e-06 -0.0065548531 0 3911600 -0.0065548541 -0.0065548541 3.2794961e-07 2.1270848e-06 5.4873847e-08 -1.1981098e-06 -0.0065548541 0 3911700 -0.0065548552 -0.0065548552 3.2185296e-07 2.0853909e-06 5.3950832e-08 -1.1737829e-06 -0.0065548552 0 3911800 -0.0065548563 -0.0065548563 3.1589843e-07 2.0448355e-06 5.3045014e-08 -1.1501852e-06 -0.0065548563 0 3911900 -0.0065548573 -0.0065548573 3.1008313e-07 2.0053821e-06 5.2156352e-08 -1.127289e-06 -0.0065548573 0 3912000 -0.0065548583 -0.0065548583 3.0440413e-07 1.9669958e-06 5.1284774e-08 -1.1050681e-06 -0.0065548583 0 3912100 -0.0065548593 -0.0065548593 2.9885854e-07 1.9296427e-06 5.0430191e-08 -1.0834973e-06 -0.0065548593 0 3912200 -0.0065548603 -0.0065548603 2.9344344e-07 1.8932903e-06 4.9592463e-08 -1.0625525e-06 -0.0065548603 0 3912300 -0.0065548612 -0.0065548612 2.8815596e-07 1.8579071e-06 4.8771463e-08 -1.0422107e-06 -0.0065548612 0 3912400 -0.0065548621 -0.0065548621 2.8299325e-07 1.8234626e-06 4.7967025e-08 -1.0224498e-06 -0.0065548621 0 3912500 -0.0065548631 -0.0065548631 2.7795247e-07 1.7899274e-06 4.7178959e-08 -1.0032489e-06 -0.0065548631 0 3912600 -0.006554864 -0.006554864 2.730308e-07 1.7572732e-06 4.640707e-08 -9.8458787e-07 -0.006554864 0 3912700 -0.0065548648 -0.0065548648 2.682255e-07 1.7254727e-06 4.5651154e-08 -9.6644732e-07 -0.0065548648 0 3912800 -0.0065548657 -0.0065548657 2.6353382e-07 1.6944993e-06 4.4910985e-08 -9.4880883e-07 -0.0065548657 0 3912900 -0.0065548666 -0.0065548666 2.5895306e-07 1.6643275e-06 4.4186336e-08 -9.3165469e-07 -0.0065548666 0 3913000 -0.0065548674 -0.0065548674 2.5448056e-07 1.6349327e-06 4.3476963e-08 -9.1496798e-07 -0.0065548674 0 3913100 -0.0065548682 -0.0065548682 2.5011372e-07 1.606291e-06 4.2782623e-08 -8.9873243e-07 -0.0065548682 0 3913200 -0.0065548691 -0.0065548691 2.4584996e-07 1.5783793e-06 4.2103068e-08 -8.8293249e-07 -0.0065548691 0 3913300 -0.0065548699 -0.0065548699 2.4168675e-07 1.5511754e-06 4.1438028e-08 -8.6755321e-07 -0.0065548699 0 3913400 -0.0065548706 -0.0065548706 2.3762162e-07 1.5246579e-06 4.0787259e-08 -8.5258027e-07 -0.0065548706 0 3913500 -0.0065548714 -0.0065548714 2.3365212e-07 1.4988058e-06 4.0150482e-08 -8.3799993e-07 -0.0065548714 0 3913600 -0.0065548722 -0.0065548722 2.2977587e-07 1.4735991e-06 3.9527446e-08 -8.2379898e-07 -0.0065548722 0 3913700 -0.0065548729 -0.0065548729 2.2599053e-07 1.4490185e-06 3.8917878e-08 -8.0996478e-07 -0.0065548729 0 3913800 -0.0065548737 -0.0065548737 2.2229382e-07 1.4250451e-06 3.832151e-08 -7.9648513e-07 -0.0065548737 0 3913900 -0.0065548744 -0.0065548744 2.1868348e-07 1.4016607e-06 3.7738083e-08 -7.8334839e-07 -0.0065548744 0 3914000 -0.0065548751 -0.0065548751 2.1515732e-07 1.3788479e-06 3.7167317e-08 -7.7054331e-07 -0.0065548751 0 3914100 -0.0065548758 -0.0065548758 2.117132e-07 1.3565897e-06 3.6608964e-08 -7.580591e-07 -0.0065548758 0 3914200 -0.0065548765 -0.0065548765 2.0834901e-07 1.3348697e-06 3.6062742e-08 -7.458854e-07 -0.0065548765 0 3914300 -0.0065548772 -0.0065548772 2.050627e-07 1.3136719e-06 3.5528412e-08 -7.3401223e-07 -0.0065548772 0 3914400 -0.0065548779 -0.0065548779 2.0185228e-07 1.2929811e-06 3.5005708e-08 -7.2243e-07 -0.0065548779 0 3914500 -0.0065548786 -0.0065548786 1.9871578e-07 1.2727825e-06 3.4494359e-08 -7.111295e-07 -0.0065548786 0 3914600 -0.0065548792 -0.0065548792 1.956513e-07 1.2530616e-06 3.399414e-08 -7.0010183e-07 -0.0065548792 0 3914700 -0.0065548799 -0.0065548799 1.9265695e-07 1.2338046e-06 3.3504767e-08 -6.8933847e-07 -0.0065548799 0 3914800 -0.0065548805 -0.0065548805 1.8973096e-07 1.214998e-06 3.3026028e-08 -6.7883116e-07 -0.0065548805 0 3914900 -0.0065548811 -0.0065548811 1.8687151e-07 1.1966289e-06 3.2557661e-08 -6.6857202e-07 -0.0065548811 0 3915000 -0.0065548818 -0.0065548818 1.8407688e-07 1.1786846e-06 3.2099423e-08 -6.585534e-07 -0.0065548818 0 3915100 -0.0065548824 -0.0065548824 1.813454e-07 1.1611531e-06 3.165109e-08 -6.4876795e-07 -0.0065548824 0 3915200 -0.006554883 -0.006554883 1.7867541e-07 1.1440224e-06 3.1212423e-08 -6.392086e-07 -0.006554883 0 3915300 -0.0065548836 -0.0065548836 1.7606532e-07 1.1272812e-06 3.0783214e-08 -6.2986849e-07 -0.0065548836 0 3915400 -0.0065548842 -0.0065548842 1.7351355e-07 1.1109185e-06 3.0363203e-08 -6.207411e-07 -0.0065548842 0 3915500 -0.0065548848 -0.0065548848 1.7101859e-07 1.0949236e-06 2.9952209e-08 -6.1182006e-07 -0.0065548848 0 3915600 -0.0065548853 -0.0065548853 1.6857897e-07 1.0792861e-06 2.9549995e-08 -6.0309924e-07 -0.0065548853 0 3915700 -0.0065548859 -0.0065548859 1.6619322e-07 1.0639961e-06 2.9156354e-08 -5.9457276e-07 -0.0065548859 0 3915800 -0.0065548865 -0.0065548865 1.6385997e-07 1.0490437e-06 2.8771093e-08 -5.8623491e-07 -0.0065548865 0 3915900 -0.006554887 -0.006554887 1.6157782e-07 1.0344197e-06 2.8393992e-08 -5.7808022e-07 -0.006554887 0 3916000 -0.0065548876 -0.0065548876 1.5934545e-07 1.0201149e-06 2.8024857e-08 -5.7010337e-07 -0.0065548876 0 3916100 -0.0065548881 -0.0065548881 1.5716158e-07 1.0061205e-06 2.7663506e-08 -5.6229925e-07 -0.0065548881 0 3916200 -0.0065548886 -0.0065548886 1.5502493e-07 9.9242794e-07 2.7309738e-08 -5.546629e-07 -0.0065548886 0 3916300 -0.0065548892 -0.0065548892 1.5293426e-07 9.7902901e-07 2.6963371e-08 -5.4718959e-07 -0.0065548892 0 3916347 -0.0065548894 -0.0065548894 1.5196722e-07 9.7283067e-07 2.6803099e-08 -5.4373212e-07 -0.0065548894 0 Loop time of 43.4249 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655471294941 -0.00655488940637 -0.00655488941158 Force two-norm initial, final = 3.45062e-05 2.28249e-06 Force max component initial, final = 3.13504e-05 5.58854e-07 Final line search alpha, max atom move = 1 5.58854e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.361 | 39.361 | 39.361 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75048 | 0.75048 | 0.75048 | 0.0 | 1.73 Output | 0.040108 | 0.040108 | 0.040108 | 0.0 | 0.09 Modify | 0.047501 | 0.047501 | 0.047501 | 0.0 | 0.11 Other | | 3.226 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3916347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3916347 -0.0065527819 -0.0065527819 0.0029116061 -0.002584657 0.0019430601 0.0093764153 -0.0065527819 0 3916400 -0.0065527885 -0.0065527885 2.4861979e-06 -0.00014013948 4.4817731e-05 0.00010278034 -0.0065527885 0 3916500 -0.0065527927 -0.0065527927 8.665486e-07 6.5185944e-06 1.2020926e-07 -4.0391579e-06 -0.0065527927 0 3916600 -0.0065527968 -0.0065527968 8.5255756e-07 6.6162738e-06 -1.1866645e-07 -3.9399347e-06 -0.0065527968 0 3916700 -0.0065528007 -0.0065528007 8.3840965e-07 6.437413e-06 -1.1309697e-07 -3.8090871e-06 -0.0065528007 0 3916800 -0.0065528044 -0.0065528044 8.241626e-07 6.2637743e-06 -1.0717817e-07 -3.6841083e-06 -0.0065528044 0 3916900 -0.006552808 -0.006552808 8.0985711e-07 6.0958784e-06 -1.0162974e-07 -3.5646773e-06 -0.006552808 0 3917000 -0.0065528114 -0.0065528114 7.9552953e-07 5.9335165e-06 -9.6428641e-08 -3.4504993e-06 -0.0065528114 0 3917100 -0.0065528147 -0.0065528147 7.812125e-07 5.7764861e-06 -9.1551487e-08 -3.3412971e-06 -0.0065528147 0 3917200 -0.0065528179 -0.0065528179 7.669353e-07 5.6245926e-06 -8.6976494e-08 -3.2368102e-06 -0.0065528179 0 3917300 -0.0065528209 -0.0065528209 7.5272409e-07 5.4776495e-06 -8.2683431e-08 -3.1367938e-06 -0.0065528209 0 3917400 -0.0065528238 -0.0065528238 7.3860219e-07 5.3354772e-06 -7.8653475e-08 -3.0410171e-06 -0.0065528238 0 3917500 -0.0065528266 -0.0065528266 7.2459034e-07 5.1979034e-06 -7.4869083e-08 -2.9492633e-06 -0.0065528266 0 3917600 -0.0065528293 -0.0065528293 7.1070688e-07 5.0647626e-06 -7.1313961e-08 -2.861328e-06 -0.0065528293 0 3917700 -0.0065528319 -0.0065528319 6.9696797e-07 4.9358956e-06 -6.7972949e-08 -2.7770187e-06 -0.0065528319 0 3917800 -0.0065528344 -0.0065528344 6.8338782e-07 4.8111495e-06 -6.483191e-08 -2.6961541e-06 -0.0065528344 0 3917900 -0.0065528369 -0.0065528369 6.6997879e-07 4.6903773e-06 -6.1877712e-08 -2.6185632e-06 -0.0065528369 0 3918000 -0.0065528392 -0.0065528392 6.567516e-07 4.5734376e-06 -5.9098097e-08 -2.5440847e-06 -0.0065528392 0 3918100 -0.0065528414 -0.0065528414 6.4371546e-07 4.4601947e-06 -5.6481679e-08 -2.4725666e-06 -0.0065528414 0 3918200 -0.0065528436 -0.0065528436 6.308782e-07 4.3505177e-06 -5.4017825e-08 -2.4038653e-06 -0.0065528436 0 3918300 -0.0065528457 -0.0065528457 6.1824641e-07 4.2442811e-06 -5.169665e-08 -2.3378452e-06 -0.0065528457 0 3918400 -0.0065528478 -0.0065528478 6.0582553e-07 4.141364e-06 -4.9508941e-08 -2.2743784e-06 -0.0065528478 0 3918500 -0.0065528498 -0.0065528498 5.9361999e-07 4.04165e-06 -4.7446096e-08 -2.213344e-06 -0.0065528498 0 3918600 -0.0065528517 -0.0065528517 5.8163326e-07 3.9450274e-06 -4.5500116e-08 -2.1546275e-06 -0.0065528517 0 3918700 -0.0065528535 -0.0065528535 5.69868e-07 3.8513884e-06 -4.3663532e-08 -2.0981209e-06 -0.0065528535 0 3918800 -0.0065528553 -0.0065528553 5.5832605e-07 3.7606295e-06 -4.1929389e-08 -2.043722e-06 -0.0065528553 0 3918900 -0.0065528571 -0.0065528571 5.4700861e-07 3.672651e-06 -4.0291189e-08 -1.991334e-06 -0.0065528571 0 3919000 -0.0065528588 -0.0065528588 5.3591624e-07 3.5873569e-06 -3.8742882e-08 -1.9408653e-06 -0.0065528588 0 3919100 -0.0065528605 -0.0065528605 5.2504895e-07 3.5046549e-06 -3.7278807e-08 -1.8922292e-06 -0.0065528605 0 3919200 -0.0065528621 -0.0065528621 5.1440622e-07 3.4244559e-06 -3.5893718e-08 -1.8453435e-06 -0.0065528621 0 3919300 -0.0065528636 -0.0065528636 5.039871e-07 3.3466744e-06 -3.4582677e-08 -1.8001304e-06 -0.0065528636 0 3919400 -0.0065528652 -0.0065528652 4.9379027e-07 3.2712279e-06 -3.3341081e-08 -1.756516e-06 -0.0065528652 0 3919500 -0.0065528667 -0.0065528667 4.8381398e-07 3.198037e-06 -3.2164678e-08 -1.7144304e-06 -0.0065528667 0 3919600 -0.0065528681 -0.0065528681 4.7405626e-07 3.1270252e-06 -3.104942e-08 -1.673807e-06 -0.0065528681 0 3919700 -0.0065528695 -0.0065528695 4.6451478e-07 3.0581188e-06 -2.9991595e-08 -1.6345828e-06 -0.0065528695 0 3919800 -0.0065528709 -0.0065528709 4.5518701e-07 2.9912467e-06 -2.8987699e-08 -1.596698e-06 -0.0065528709 0 3919900 -0.0065528722 -0.0065528722 4.460702e-07 2.9263408e-06 -2.8034467e-08 -1.5600957e-06 -0.0065528722 0 3920000 -0.0065528736 -0.0065528736 4.3716139e-07 2.8633349e-06 -2.7128861e-08 -1.5247218e-06 -0.0065528736 0 3920100 -0.0065528748 -0.0065528748 4.2845752e-07 2.8021656e-06 -2.6267996e-08 -1.4905251e-06 -0.0065528748 0 3920200 -0.0065528761 -0.0065528761 4.1995533e-07 2.7427718e-06 -2.5449226e-08 -1.4574566e-06 -0.0065528761 0 3920300 -0.0065528773 -0.0065528773 4.1165148e-07 2.6850943e-06 -2.4670052e-08 -1.4254698e-06 -0.0065528773 0 3920400 -0.0065528785 -0.0065528785 4.0354252e-07 2.6290764e-06 -2.3928142e-08 -1.3945207e-06 -0.0065528785 0 3920500 -0.0065528797 -0.0065528797 3.9562495e-07 2.5746633e-06 -2.3221306e-08 -1.3645671e-06 -0.0065528797 0 3920600 -0.0065528809 -0.0065528809 3.8789519e-07 2.521802e-06 -2.2547497e-08 -1.335569e-06 -0.0065528809 0 3920700 -0.006552882 -0.006552882 3.8034959e-07 2.4704417e-06 -2.1904816e-08 -1.3074881e-06 -0.006552882 0 3920800 -0.0065528831 -0.0065528831 3.7298452e-07 2.4205331e-06 -2.1291447e-08 -1.2802881e-06 -0.0065528831 0 3920900 -0.0065528842 -0.0065528842 3.6579628e-07 2.3720289e-06 -2.0705725e-08 -1.2539344e-06 -0.0065528842 0 3921000 -0.0065528853 -0.0065528853 3.5878118e-07 2.3248834e-06 -2.0146085e-08 -1.2283938e-06 -0.0065528853 0 3921100 -0.0065528863 -0.0065528863 3.5193554e-07 2.2790525e-06 -1.9611042e-08 -1.2036348e-06 -0.0065528863 0 3921200 -0.0065528873 -0.0065528873 3.4525567e-07 2.2344936e-06 -1.9099219e-08 -1.1796274e-06 -0.0065528873 0 3921300 -0.0065528883 -0.0065528883 3.387379e-07 2.1911657e-06 -1.8609323e-08 -1.1563427e-06 -0.0065528883 0 3921400 -0.0065528893 -0.0065528893 3.3237857e-07 2.1490293e-06 -1.814013e-08 -1.1337534e-06 -0.0065528893 0 3921500 -0.0065528903 -0.0065528903 3.2617407e-07 2.108046e-06 -1.7690521e-08 -1.1118333e-06 -0.0065528903 0 3921600 -0.0065528912 -0.0065528912 3.2012082e-07 2.0681792e-06 -1.7259399e-08 -1.0905573e-06 -0.0065528912 0 3921700 -0.0065528922 -0.0065528922 3.1421525e-07 2.0293931e-06 -1.6845785e-08 -1.0699015e-06 -0.0065528922 0 3921800 -0.0065528931 -0.0065528931 3.0845387e-07 1.9916534e-06 -1.6448723e-08 -1.0498431e-06 -0.0065528931 0 3921900 -0.006552894 -0.006552894 3.0283321e-07 1.954927e-06 -1.6067336e-08 -1.0303601e-06 -0.006552894 0 3922000 -0.0065528949 -0.0065528949 2.9734986e-07 1.9191819e-06 -1.5700787e-08 -1.0114316e-06 -0.0065528949 0 3922100 -0.0065528958 -0.0065528958 2.9200047e-07 1.8843873e-06 -1.53483e-08 -9.9303756e-07 -0.0065528958 0 3922200 -0.0065528966 -0.0065528966 2.8678173e-07 1.8505132e-06 -1.5009138e-08 -9.7515886e-07 -0.0065528966 0 3922300 -0.0065528975 -0.0065528975 2.8169036e-07 1.8175308e-06 -1.4682625e-08 -9.5777712e-07 -0.0065528975 0 3922400 -0.0065528983 -0.0065528983 2.7672321e-07 1.7854124e-06 -1.4368097e-08 -9.4087471e-07 -0.0065528983 0 3922500 -0.0065528991 -0.0065528991 2.7187713e-07 1.7541312e-06 -1.4064951e-08 -9.2443482e-07 -0.0065528991 0 3922600 -0.0065528999 -0.0065528999 2.6714905e-07 1.723661e-06 -1.3772597e-08 -9.084413e-07 -0.0065528999 0 3922700 -0.0065529007 -0.0065529007 2.6253595e-07 1.693977e-06 -1.3490509e-08 -8.9287865e-07 -0.0065529007 0 3922800 -0.0065529015 -0.0065529015 2.5803488e-07 1.6650549e-06 -1.3218178e-08 -8.7773204e-07 -0.0065529015 0 3922900 -0.0065529023 -0.0065529023 2.5364295e-07 1.6368712e-06 -1.2955131e-08 -8.6298721e-07 -0.0065529023 0 3923000 -0.006552903 -0.006552903 2.4935734e-07 1.6094034e-06 -1.2700899e-08 -8.4863051e-07 -0.006552903 0 3923100 -0.0065529038 -0.0065529038 2.4517529e-07 1.5826298e-06 -1.2455067e-08 -8.3464883e-07 -0.0065529038 0 3923200 -0.0065529045 -0.0065529045 2.4109408e-07 1.556529e-06 -1.2217235e-08 -8.2102957e-07 -0.0065529045 0 3923300 -0.0065529053 -0.0065529053 2.3711108e-07 1.5310809e-06 -1.1987022e-08 -8.0776065e-07 -0.0065529053 0 3923400 -0.006552906 -0.006552906 2.332237e-07 1.5062656e-06 -1.1764064e-08 -7.9483046e-07 -0.006552906 0 3923500 -0.0065529067 -0.0065529067 2.2942944e-07 1.4820642e-06 -1.1548033e-08 -7.8222785e-07 -0.0065529067 0 3923600 -0.0065529074 -0.0065529074 2.2572581e-07 1.4584581e-06 -1.1338607e-08 -7.699421e-07 -0.0065529074 0 3923700 -0.0065529081 -0.0065529081 2.2211044e-07 1.4354297e-06 -1.1135493e-08 -7.579629e-07 -0.0065529081 0 3923800 -0.0065529088 -0.0065529088 2.1858098e-07 1.4129617e-06 -1.093839e-08 -7.4628033e-07 -0.0065529088 0 3923900 -0.0065529094 -0.0065529094 2.1513514e-07 1.3910374e-06 -1.0747042e-08 -7.3488489e-07 -0.0065529094 0 3924000 -0.0065529101 -0.0065529101 2.1177071e-07 1.3696407e-06 -1.0561198e-08 -7.2376741e-07 -0.0065529101 0 3924100 -0.0065529108 -0.0065529108 2.084855e-07 1.3487562e-06 -1.0380607e-08 -7.1291906e-07 -0.0065529108 0 3924200 -0.0065529114 -0.0065529114 2.0527741e-07 1.3283687e-06 -1.0205056e-08 -7.0233138e-07 -0.0065529114 0 3924300 -0.0065529121 -0.0065529121 2.0214438e-07 1.3084637e-06 -1.0034318e-08 -6.9199619e-07 -0.0065529121 0 3924400 -0.0065529127 -0.0065529127 1.990844e-07 1.289027e-06 -9.8681961e-09 -6.8190564e-07 -0.0065529127 0 3924500 -0.0065529133 -0.0065529133 1.9609553e-07 1.2700452e-06 -9.7064869e-09 -6.7205212e-07 -0.0065529133 0 3924600 -0.0065529139 -0.0065529139 1.9317584e-07 1.2515049e-06 -9.5490302e-09 -6.6242838e-07 -0.0065529139 0 3924700 -0.0065529145 -0.0065529145 1.9032352e-07 1.2333935e-06 -9.3956225e-09 -6.5302736e-07 -0.0065529145 0 3924800 -0.0065529151 -0.0065529151 1.8753674e-07 1.2156987e-06 -9.2461211e-09 -6.4384232e-07 -0.0065529151 0 3924900 -0.0065529157 -0.0065529157 1.8481374e-07 1.1984083e-06 -9.1003668e-09 -6.3486671e-07 -0.0065529157 0 3925000 -0.0065529163 -0.0065529163 1.8215284e-07 1.181511e-06 -8.9582188e-09 -6.2609424e-07 -0.0065529163 0 3925100 -0.0065529169 -0.0065529169 1.7955236e-07 1.1649955e-06 -8.8195193e-09 -6.1751886e-07 -0.0065529169 0 3925200 -0.0065529175 -0.0065529175 1.7701068e-07 1.1488509e-06 -8.6841437e-09 -6.091347e-07 -0.0065529175 0 3925300 -0.006552918 -0.006552918 1.7452626e-07 1.1330669e-06 -8.5519665e-09 -6.0093613e-07 -0.006552918 0 3925400 -0.0065529186 -0.0065529186 1.7209753e-07 1.1176332e-06 -8.4228783e-09 -5.9291771e-07 -0.0065529186 0 3925500 -0.0065529192 -0.0065529192 1.6972305e-07 1.10254e-06 -8.2967308e-09 -5.8507416e-07 -0.0065529192 0 3925600 -0.0065529197 -0.0065529197 1.6740135e-07 1.0877779e-06 -8.1734591e-09 -5.7740041e-07 -0.0065529197 0 3925700 -0.0065529203 -0.0065529203 1.6513102e-07 1.0733376e-06 -8.052921e-09 -5.6989159e-07 -0.0065529203 0 3925800 -0.0065529208 -0.0065529208 1.6291071e-07 1.0592101e-06 -7.9350328e-09 -5.6254296e-07 -0.0065529208 0 3925900 -0.0065529213 -0.0065529213 1.6073908e-07 1.0453869e-06 -7.8197187e-09 -5.5534995e-07 -0.0065529213 0 3926000 -0.0065529218 -0.0065529218 1.5861484e-07 1.0318596e-06 -7.7068658e-09 -5.4830815e-07 -0.0065529218 0 3926100 -0.0065529224 -0.0065529224 1.5653675e-07 1.01862e-06 -7.5963977e-09 -5.4141331e-07 -0.0065529224 0 3926200 -0.0065529229 -0.0065529229 1.5450357e-07 1.0056603e-06 -7.4882292e-09 -5.3466131e-07 -0.0065529229 0 3926300 -0.0065529234 -0.0065529234 1.5251414e-07 9.9297285e-07 -7.3822831e-09 -5.2804815e-07 -0.0065529234 0 3926347 -0.0065529236 -0.0065529236 1.5159389e-07 9.8710172e-07 -7.3332346e-09 -5.2498683e-07 -0.0065529236 0 Loop time of 43.7265 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655278192256 -0.00655292361979 -0.00655292362482 Force two-norm initial, final = 2.70651e-05 2.24363e-06 Force max component initial, final = 2.47781e-05 5.40238e-07 Final line search alpha, max atom move = 1 5.40238e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.38 | 39.38 | 39.38 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.158 | 1.158 | 1.158 | 0.0 | 2.65 Output | 0.023855 | 0.023855 | 0.023855 | 0.0 | 0.05 Modify | 0.092386 | 0.092386 | 0.092386 | 0.0 | 0.21 Other | | 3.072 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3926347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3926347 -0.0065513698 -0.0065513698 0.0021690874 -0.0018565676 0.001396937 0.006966893 -0.0065513698 0 3926400 -0.0065513735 -0.0065513735 1.9928118e-06 -0.00010073967 3.0695353e-05 7.602275e-05 -0.0065513735 0 3926500 -0.0065513762 -0.0065513762 7.9022906e-07 5.3350337e-06 -6.7331383e-09 -2.9576134e-06 -0.0065513762 0 3926600 -0.0065513788 -0.0065513788 7.7461476e-07 5.3921931e-06 -1.7517232e-07 -2.8931765e-06 -0.0065513788 0 3926700 -0.0065513813 -0.0065513813 7.5913143e-07 5.2519465e-06 -1.6941627e-07 -2.8051359e-06 -0.0065513813 0 3926800 -0.0065513836 -0.0065513836 7.4383806e-07 5.1157388e-06 -1.6343402e-07 -2.7207906e-06 -0.0065513836 0 3926900 -0.0065513859 -0.0065513859 7.2874831e-07 4.9839347e-06 -1.5774192e-07 -2.6399478e-06 -0.0065513859 0 3927000 -0.0065513881 -0.0065513881 7.138737e-07 4.8563778e-06 -1.5232472e-07 -2.5624319e-06 -0.0065513881 0 3927100 -0.0065513903 -0.0065513903 6.9922407e-07 4.7329163e-06 -1.4716665e-07 -2.4880774e-06 -0.0065513903 0 3927200 -0.0065513923 -0.0065513923 6.8480769e-07 4.6134044e-06 -1.4225301e-07 -2.4167283e-06 -0.0065513923 0 3927300 -0.0065513943 -0.0065513943 6.7063152e-07 4.4977017e-06 -1.3756997e-07 -2.3482372e-06 -0.0065513943 0 3927400 -0.0065513962 -0.0065513962 6.5670118e-07 4.3856733e-06 -1.3310459e-07 -2.2824652e-06 -0.0065513962 0 3927500 -0.0065513981 -0.0065513981 6.430212e-07 4.2771895e-06 -1.2884474e-07 -2.2192811e-06 -0.0065513981 0 3927600 -0.0065513999 -0.0065513999 6.2959508e-07 4.1721254e-06 -1.2477905e-07 -2.1585611e-06 -0.0065513999 0 3927700 -0.0065514016 -0.0065514016 6.1642535e-07 4.0703609e-06 -1.2089683e-07 -2.100188e-06 -0.0065514016 0 3927800 -0.0065514033 -0.0065514033 6.0351372e-07 3.9717805e-06 -1.171881e-07 -2.0440513e-06 -0.0065514033 0 3927900 -0.0065514049 -0.0065514049 5.9086114e-07 3.876273e-06 -1.1364343e-07 -1.9900462e-06 -0.0065514049 0 3928000 -0.0065514065 -0.0065514065 5.7846787e-07 3.7837315e-06 -1.10254e-07 -1.9380739e-06 -0.0065514065 0 3928100 -0.006551408 -0.006551408 5.6633354e-07 3.6940528e-06 -1.0701154e-07 -1.8880406e-06 -0.006551408 0 3928200 -0.0065514095 -0.0065514095 5.5445727e-07 3.6071379e-06 -1.0390823e-07 -1.8398579e-06 -0.0065514095 0 3928300 -0.006551411 -0.006551411 5.4283766e-07 3.5228914e-06 -1.0093678e-07 -1.7934417e-06 -0.006551411 0 3928400 -0.0065514124 -0.0065514124 5.3147289e-07 3.4412214e-06 -9.8090286e-08 -1.7487125e-06 -0.0065514124 0 3928500 -0.0065514138 -0.0065514138 5.2036072e-07 3.3620394e-06 -9.5362281e-08 -1.705595e-06 -0.0065514138 0 3928600 -0.0065514151 -0.0065514151 5.0949861e-07 3.2852602e-06 -9.2746668e-08 -1.6640177e-06 -0.0065514151 0 3928700 -0.0065514164 -0.0065514164 4.988837e-07 3.2108018e-06 -9.0237721e-08 -1.623913e-06 -0.0065514164 0 3928800 -0.0065514177 -0.0065514177 4.8851286e-07 3.1385851e-06 -8.7830046e-08 -1.5852165e-06 -0.0065514177 0 3928900 -0.0065514189 -0.0065514189 4.7838276e-07 3.068534e-06 -8.5518533e-08 -1.5478672e-06 -0.0065514189 0 3929000 -0.0065514201 -0.0065514201 4.6848985e-07 3.0005752e-06 -8.3298414e-08 -1.5118073e-06 -0.0065514201 0 3929100 -0.0065514213 -0.0065514213 4.5883041e-07 2.934638e-06 -8.1165155e-08 -1.4769816e-06 -0.0065514213 0 3929200 -0.0065514225 -0.0065514225 4.4940058e-07 2.8706544e-06 -7.9114508e-08 -1.4433381e-06 -0.0065514225 0 3929300 -0.0065514236 -0.0065514236 4.4019641e-07 2.8085586e-06 -7.7142444e-08 -1.4108269e-06 -0.0065514236 0 3929400 -0.0065514247 -0.0065514247 4.312138e-07 2.7482875e-06 -7.5245187e-08 -1.379401e-06 -0.0065514247 0 3929500 -0.0065514258 -0.0065514258 4.2244862e-07 2.6897802e-06 -7.3419142e-08 -1.3490152e-06 -0.0065514258 0 3929600 -0.0065514268 -0.0065514268 4.1389666e-07 2.6329779e-06 -7.1660943e-08 -1.319627e-06 -0.0065514268 0 3929700 -0.0065514279 -0.0065514279 4.0555365e-07 2.5778239e-06 -6.9967387e-08 -1.2911955e-06 -0.0065514279 0 3929800 -0.0065514289 -0.0065514289 3.9741533e-07 2.5242636e-06 -6.8335465e-08 -1.2636822e-06 -0.0065514289 0 3929900 -0.0065514299 -0.0065514299 3.894774e-07 2.4722445e-06 -6.6762312e-08 -1.23705e-06 -0.0065514299 0 3930000 -0.0065514308 -0.0065514308 3.8173554e-07 2.4217157e-06 -6.5245239e-08 -1.2112639e-06 -0.0065514308 0 3930100 -0.0065514318 -0.0065514318 3.7418547e-07 2.3726283e-06 -6.3781693e-08 -1.1862902e-06 -0.0065514318 0 3930200 -0.0065514327 -0.0065514327 3.668229e-07 2.3249351e-06 -6.236925e-08 -1.1620972e-06 -0.0065514327 0 3930300 -0.0065514337 -0.0065514337 3.5964359e-07 2.2785906e-06 -6.1005628e-08 -1.1386542e-06 -0.0065514337 0 3930400 -0.0065514346 -0.0065514346 3.5264328e-07 2.2335507e-06 -5.9688656e-08 -1.1159322e-06 -0.0065514346 0 3930500 -0.0065514354 -0.0065514354 3.4581782e-07 2.1897732e-06 -5.8416275e-08 -1.0939035e-06 -0.0065514354 0 3930600 -0.0065514363 -0.0065514363 3.3916302e-07 2.1472171e-06 -5.7186556e-08 -1.0725415e-06 -0.0065514363 0 3930700 -0.0065514372 -0.0065514372 3.3267481e-07 2.105843e-06 -5.599764e-08 -1.051821e-06 -0.0065514372 0 3930800 -0.006551438 -0.006551438 3.2634912e-07 2.0656129e-06 -5.4847774e-08 -1.0317177e-06 -0.006551438 0 3930900 -0.0065514388 -0.0065514388 3.20182e-07 2.0264899e-06 -5.3735295e-08 -1.0122086e-06 -0.0065514388 0 3931000 -0.0065514397 -0.0065514397 3.141695e-07 1.9884387e-06 -5.2658622e-08 -9.9327164e-07 -0.0065514397 0 3931100 -0.0065514405 -0.0065514405 3.0830774e-07 1.9514251e-06 -5.161627e-08 -9.7488559e-07 -0.0065514405 0 3931200 -0.0065514413 -0.0065514413 3.0259295e-07 1.9154159e-06 -5.0606803e-08 -9.570303e-07 -0.0065514413 0 3931300 -0.006551442 -0.006551442 2.9702137e-07 1.8803794e-06 -4.9628876e-08 -9.3968642e-07 -0.006551442 0 3931400 -0.0065514428 -0.0065514428 2.9158935e-07 1.8462847e-06 -4.8681185e-08 -9.2283547e-07 -0.0065514428 0 3931500 -0.0065514436 -0.0065514436 2.862933e-07 1.8131021e-06 -4.776253e-08 -9.0645971e-07 -0.0065514436 0 3931600 -0.0065514443 -0.0065514443 2.8112969e-07 1.780803e-06 -4.687173e-08 -8.9054217e-07 -0.0065514443 0 3931700 -0.006551445 -0.006551445 2.7609508e-07 1.7493595e-06 -4.6007671e-08 -8.7506662e-07 -0.006551445 0 3931800 -0.0065514458 -0.0065514458 2.7118608e-07 1.718745e-06 -4.5169306e-08 -8.6001746e-07 -0.0065514458 0 3931900 -0.0065514465 -0.0065514465 2.663994e-07 1.6889336e-06 -4.4355627e-08 -8.4537978e-07 -0.0065514465 0 3932000 -0.0065514472 -0.0065514472 2.617318e-07 1.6599003e-06 -4.3565676e-08 -8.3113926e-07 -0.0065514472 0 3932100 -0.0065514479 -0.0065514479 2.5718013e-07 1.6316211e-06 -4.2798538e-08 -8.1728215e-07 -0.0065514479 0 3932200 -0.0065514485 -0.0065514485 2.5274129e-07 1.6040725e-06 -4.2053338e-08 -8.0379532e-07 -0.0065514485 0 3932300 -0.0065514492 -0.0065514492 2.4841228e-07 1.5772322e-06 -4.1329254e-08 -7.9066611e-07 -0.0065514492 0 3932400 -0.0065514499 -0.0065514499 2.4419015e-07 1.5510783e-06 -4.0625486e-08 -7.7788238e-07 -0.0065514499 0 3932500 -0.0065514505 -0.0065514505 2.4007203e-07 1.5255899e-06 -3.9941278e-08 -7.654325e-07 -0.0065514505 0 3932600 -0.0065514512 -0.0065514512 2.3605514e-07 1.5007466e-06 -3.9275892e-08 -7.5330529e-07 -0.0065514512 0 3932700 -0.0065514518 -0.0065514518 2.3213671e-07 1.4765288e-06 -3.8628658e-08 -7.4149001e-07 -0.0065514518 0 3932800 -0.0065514525 -0.0065514525 2.2831411e-07 1.4529175e-06 -3.799891e-08 -7.299763e-07 -0.0065514525 0 3932900 -0.0065514531 -0.0065514531 2.2458473e-07 1.4298945e-06 -3.7386012e-08 -7.1875431e-07 -0.0065514531 0 3933000 -0.0065514537 -0.0065514537 2.2094604e-07 1.4074419e-06 -3.6789361e-08 -7.0781446e-07 -0.0065514537 0 3933100 -0.0065514543 -0.0065514543 2.1739558e-07 1.3855427e-06 -3.6208377e-08 -6.9714759e-07 -0.0065514543 0 3933200 -0.0065514549 -0.0065514549 2.1393095e-07 1.3641803e-06 -3.564252e-08 -6.8674489e-07 -0.0065514549 0 3933300 -0.0065514555 -0.0065514555 2.1054982e-07 1.3433386e-06 -3.5091242e-08 -6.7659788e-07 -0.0065514555 0 3933400 -0.0065514561 -0.0065514561 2.072499e-07 1.3230022e-06 -3.4554049e-08 -6.666984e-07 -0.0065514561 0 3933500 -0.0065514567 -0.0065514567 2.0402899e-07 1.303156e-06 -3.4030452e-08 -6.570386e-07 -0.0065514567 0 3933600 -0.0065514573 -0.0065514573 2.0088493e-07 1.2837857e-06 -3.3519982e-08 -6.4761092e-07 -0.0065514573 0 3933700 -0.0065514578 -0.0065514578 1.9781563e-07 1.2648772e-06 -3.3022209e-08 -6.3840807e-07 -0.0065514578 0 3933800 -0.0065514584 -0.0065514584 1.9481904e-07 1.2464169e-06 -3.2536683e-08 -6.2942306e-07 -0.0065514584 0 3933900 -0.006551459 -0.006551459 1.9189318e-07 1.2283917e-06 -3.2063005e-08 -6.2064914e-07 -0.006551459 0 3934000 -0.0065514595 -0.0065514595 1.8903613e-07 1.210789e-06 -3.1600789e-08 -6.120798e-07 -0.0065514595 0 3934100 -0.0065514601 -0.0065514601 1.86246e-07 1.1935964e-06 -3.1149645e-08 -6.0370878e-07 -0.0065514601 0 3934200 -0.0065514606 -0.0065514606 1.8352096e-07 1.1768021e-06 -3.0709221e-08 -5.9553002e-07 -0.0065514606 0 3934300 -0.0065514611 -0.0065514611 1.8085926e-07 1.1603947e-06 -3.0279164e-08 -5.8753772e-07 -0.0065514611 0 3934400 -0.0065514616 -0.0065514616 1.7825917e-07 1.1443629e-06 -2.9859134e-08 -5.7972626e-07 -0.0065514616 0 3934500 -0.0065514622 -0.0065514622 1.7571899e-07 1.128696e-06 -2.9448831e-08 -5.7209024e-07 -0.0065514622 0 3934600 -0.0065514627 -0.0065514627 1.7323713e-07 1.1133837e-06 -2.9047907e-08 -5.6462441e-07 -0.0065514627 0 3934700 -0.0065514632 -0.0065514632 1.7081196e-07 1.0984158e-06 -2.8656119e-08 -5.5732375e-07 -0.0065514632 0 3934800 -0.0065514637 -0.0065514637 1.6844199e-07 1.0837825e-06 -2.827314e-08 -5.501834e-07 -0.0065514637 0 3934900 -0.0065514642 -0.0065514642 1.6612568e-07 1.0694744e-06 -2.7898723e-08 -5.4319868e-07 -0.0065514642 0 3935000 -0.0065514647 -0.0065514647 1.6386161e-07 1.0554824e-06 -2.7532574e-08 -5.3636503e-07 -0.0065514647 0 3935100 -0.0065514652 -0.0065514652 1.6164836e-07 1.0417976e-06 -2.7174466e-08 -5.296781e-07 -0.0065514652 0 3935200 -0.0065514657 -0.0065514657 1.5948455e-07 1.0284114e-06 -2.682414e-08 -5.2313366e-07 -0.0065514657 0 3935300 -0.0065514662 -0.0065514662 1.5736885e-07 1.0153156e-06 -2.6481377e-08 -5.1672765e-07 -0.0065514662 0 3935400 -0.0065514666 -0.0065514666 1.5529998e-07 1.002502e-06 -2.6145929e-08 -5.1045611e-07 -0.0065514666 0 3935500 -0.0065514671 -0.0065514671 1.5327666e-07 9.8996283e-07 -2.5817598e-08 -5.0431526e-07 -0.0065514671 0 3935600 -0.0065514676 -0.0065514676 1.5129769e-07 9.776906e-07 -2.5496151e-08 -4.9830138e-07 -0.0065514676 0 3935700 -0.006551468 -0.006551468 1.4936187e-07 9.6567799e-07 -2.5181412e-08 -4.9241097e-07 -0.006551468 0 3935800 -0.0065514685 -0.0065514685 1.4746805e-07 9.5391788e-07 -2.4873164e-08 -4.8664055e-07 -0.0065514685 0 3935900 -0.006551469 -0.006551469 1.4561511e-07 9.4240341e-07 -2.4571236e-08 -4.8098683e-07 -0.006551469 0 3936000 -0.0065514694 -0.0065514694 1.4380198e-07 9.3112795e-07 -2.427543e-08 -4.7544659e-07 -0.0065514694 0 3936100 -0.0065514699 -0.0065514699 1.4202757e-07 9.2008501e-07 -2.3985587e-08 -4.7001672e-07 -0.0065514699 0 3936200 -0.0065514703 -0.0065514703 1.4029087e-07 9.0926836e-07 -2.3701531e-08 -4.6469421e-07 -0.0065514703 0 3936300 -0.0065514707 -0.0065514707 1.385909e-07 8.9867196e-07 -2.3423088e-08 -4.5947617e-07 -0.0065514707 0 3936347 -0.0065514709 -0.0065514709 1.3780432e-07 8.9376606e-07 -2.3294123e-08 -4.5705897e-07 -0.0065514709 0 Loop time of 43.7972 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065513697597 -0.00655147093396 -0.0065514709383 Force two-norm initial, final = 2.01309e-05 2.08431e-06 Force max component initial, final = 1.84145e-05 4.8449e-07 Final line search alpha, max atom move = 1 4.8449e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79829 | 0.79829 | 0.79829 | 0.0 | 1.82 Output | 0.023855 | 0.023855 | 0.023855 | 0.0 | 0.05 Modify | 0.051533 | 0.051533 | 0.051533 | 0.0 | 0.12 Other | | 3.113 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3936347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3936347 -0.0065504441 -0.0065504441 0.0014567388 -0.0009895204 0.0010956482 0.0042640886 -0.0065504441 0 3936400 -0.0065504457 -0.0065504457 1.3855654e-06 -6.2254808e-05 2.2081812e-05 4.4329693e-05 -0.0065504457 0 3936500 -0.006550447 -0.006550447 5.9766118e-07 3.648527e-06 -3.189619e-08 -1.8236472e-06 -0.006550447 0 3936600 -0.0065504484 -0.0065504484 5.8471617e-07 3.6849226e-06 -1.4166839e-07 -1.7891057e-06 -0.0065504484 0 3936700 -0.0065504497 -0.0065504497 5.7199711e-07 3.594845e-06 -1.37844e-07 -1.7410097e-06 -0.0065504497 0 3936800 -0.0065504509 -0.0065504509 5.595549e-07 3.5072606e-06 -1.338452e-07 -1.6947507e-06 -0.0065504509 0 3936900 -0.0065504521 -0.0065504521 5.4738815e-07 3.4224123e-06 -1.3000945e-07 -1.6502384e-06 -0.0065504521 0 3937000 -0.0065504533 -0.0065504533 5.354947e-07 3.3402064e-06 -1.2632956e-07 -1.6073928e-06 -0.0065504533 0 3937100 -0.0065504544 -0.0065504544 5.2387202e-07 3.2605518e-06 -1.2279782e-07 -1.5661379e-06 -0.0065504544 0 3937200 -0.0065504555 -0.0065504555 5.1251719e-07 3.1833605e-06 -1.19407e-07 -1.5264019e-06 -0.0065504555 0 3937300 -0.0065504566 -0.0065504566 5.0142702e-07 3.1085479e-06 -1.1615021e-07 -1.4881167e-06 -0.0065504566 0 3937400 -0.0065504577 -0.0065504577 4.90598e-07 3.0360326e-06 -1.13021e-07 -1.4512176e-06 -0.0065504577 0 3937500 -0.0065504587 -0.0065504587 4.8002643e-07 2.9657361e-06 -1.1001324e-07 -1.4156435e-06 -0.0065504587 0 3937600 -0.0065504597 -0.0065504597 4.6970837e-07 2.8975826e-06 -1.0712117e-07 -1.3813363e-06 -0.0065504597 0 3937700 -0.0065504606 -0.0065504606 4.5963973e-07 2.8314993e-06 -1.0433933e-07 -1.3482407e-06 -0.0065504606 0 3937800 -0.0065504616 -0.0065504616 4.4981627e-07 2.7674159e-06 -1.0166256e-07 -1.3163046e-06 -0.0065504616 0 3937900 -0.0065504625 -0.0065504625 4.4023361e-07 2.7052649e-06 -9.9085995e-08 -1.2854781e-06 -0.0065504625 0 3938000 -0.0065504634 -0.0065504634 4.3088731e-07 2.6449809e-06 -9.6604998e-08 -1.255714e-06 -0.0065504634 0 3938100 -0.0065504643 -0.0065504643 4.2177283e-07 2.5865011e-06 -9.4215204e-08 -1.2269674e-06 -0.0065504643 0 3938200 -0.0065504652 -0.0065504652 4.1288558e-07 2.5297649e-06 -9.1912491e-08 -1.1991956e-06 -0.0065504652 0 3938300 -0.006550466 -0.006550466 4.0422091e-07 2.4747138e-06 -8.9692931e-08 -1.1723581e-06 -0.006550466 0 3938400 -0.0065504668 -0.0065504668 3.9577417e-07 2.4212916e-06 -8.7552809e-08 -1.1464163e-06 -0.0065504668 0 3938500 -0.0065504676 -0.0065504676 3.8754066e-07 2.3694438e-06 -8.5488624e-08 -1.1213332e-06 -0.0065504676 0 3938600 -0.0065504684 -0.0065504684 3.7951573e-07 2.3191183e-06 -8.3497018e-08 -1.0970741e-06 -0.0065504684 0 3938700 -0.0065504692 -0.0065504692 3.7169471e-07 2.2702644e-06 -8.1574835e-08 -1.0736055e-06 -0.0065504692 0 3938800 -0.00655047 -0.00655047 3.6407294e-07 2.2228335e-06 -7.9719071e-08 -1.0508956e-06 -0.00655047 0 3938900 -0.0065504707 -0.0065504707 3.5664582e-07 2.1767786e-06 -7.7926876e-08 -1.0289142e-06 -0.0065504707 0 3939000 -0.0065504715 -0.0065504715 3.4940876e-07 2.1320543e-06 -7.6195539e-08 -1.0076325e-06 -0.0065504715 0 3939100 -0.0065504722 -0.0065504722 3.4235724e-07 2.088617e-06 -7.4522485e-08 -9.8702284e-07 -0.0065504722 0 3939200 -0.0065504729 -0.0065504729 3.3548677e-07 2.0464246e-06 -7.2905265e-08 -9.6705905e-07 -0.0065504729 0 3939300 -0.0065504736 -0.0065504736 3.287929e-07 2.0054363e-06 -7.1341563e-08 -9.4771605e-07 -0.0065504736 0 3939400 -0.0065504743 -0.0065504743 3.2227129e-07 1.9656129e-06 -6.9829164e-08 -9.289699e-07 -0.0065504743 0 3939500 -0.0065504749 -0.0065504749 3.1591761e-07 1.9269165e-06 -6.8365965e-08 -9.1079776e-07 -0.0065504749 0 3939600 -0.0065504756 -0.0065504756 3.0972763e-07 1.8893107e-06 -6.6949962e-08 -8.9317782e-07 -0.0065504756 0 3939700 -0.0065504763 -0.0065504763 3.0369717e-07 1.85276e-06 -6.5579253e-08 -8.760892e-07 -0.0065504763 0 3939800 -0.0065504769 -0.0065504769 2.9782217e-07 1.8172305e-06 -6.425201e-08 -8.5951198e-07 -0.0065504769 0 3939900 -0.0065504775 -0.0065504775 2.9209856e-07 1.7826893e-06 -6.2966516e-08 -8.4342711e-07 -0.0065504775 0 3940000 -0.0065504781 -0.0065504781 2.8652243e-07 1.7491047e-06 -6.1721107e-08 -8.2781631e-07 -0.0065504781 0 3940100 -0.0065504788 -0.0065504788 2.810899e-07 1.7164461e-06 -6.0514228e-08 -8.126622e-07 -0.0065504788 0 3940200 -0.0065504794 -0.0065504794 2.7579718e-07 1.684684e-06 -5.934437e-08 -7.9794804e-07 -0.0065504794 0 3940300 -0.00655048 -0.00655048 2.7064056e-07 1.6537897e-06 -5.82101e-08 -7.8365787e-07 -0.00655048 0 3940400 -0.0065504806 -0.0065504806 2.6561642e-07 1.6237357e-06 -5.7110056e-08 -7.6977638e-07 -0.0065504806 0 3940500 -0.0065504811 -0.0065504811 2.607212e-07 1.5944955e-06 -5.6042935e-08 -7.5628892e-07 -0.0065504811 0 3940600 -0.0065504817 -0.0065504817 2.5595143e-07 1.5660432e-06 -5.5007483e-08 -7.4318146e-07 -0.0065504817 0 3940700 -0.0065504823 -0.0065504823 2.5130374e-07 1.5383542e-06 -5.4002512e-08 -7.304405e-07 -0.0065504823 0 3940800 -0.0065504828 -0.0065504828 2.4677479e-07 1.5114044e-06 -5.3026888e-08 -7.1805317e-07 -0.0065504828 0 3940900 -0.0065504834 -0.0065504834 2.4236136e-07 1.4851707e-06 -5.2079535e-08 -7.0600709e-07 -0.0065504834 0 3941000 -0.0065504839 -0.0065504839 2.380603e-07 1.4596307e-06 -5.1159387e-08 -6.942904e-07 -0.0065504839 0 3941100 -0.0065504845 -0.0065504845 2.3386853e-07 1.4347628e-06 -5.0265467e-08 -6.8289171e-07 -0.0065504845 0 3941200 -0.006550485 -0.006550485 2.2978306e-07 1.4105461e-06 -4.9396827e-08 -6.7180009e-07 -0.006550485 0 3941300 -0.0065504855 -0.0065504855 2.2580095e-07 1.3869604e-06 -4.8552531e-08 -6.6100506e-07 -0.0065504855 0 3941400 -0.006550486 -0.006550486 2.2191936e-07 1.3639864e-06 -4.7731736e-08 -6.5049655e-07 -0.006550486 0 3941500 -0.0065504865 -0.0065504865 2.181355e-07 1.341605e-06 -4.6933596e-08 -6.4026489e-07 -0.0065504865 0 3941600 -0.006550487 -0.006550487 2.1444668e-07 1.3197981e-06 -4.6157304e-08 -6.3030078e-07 -0.006550487 0 3941700 -0.0065504875 -0.0065504875 2.1085027e-07 1.2985482e-06 -4.5402094e-08 -6.2059532e-07 -0.0065504875 0 3941800 -0.006550488 -0.006550488 2.073437e-07 1.2778382e-06 -4.4667232e-08 -6.111399e-07 -0.006550488 0 3941900 -0.0065504885 -0.0065504885 2.0392446e-07 1.2576517e-06 -4.3952019e-08 -6.0192631e-07 -0.0065504885 0 3942000 -0.006550489 -0.006550489 2.0059014e-07 1.2379728e-06 -4.3255768e-08 -5.929466e-07 -0.006550489 0 3942100 -0.0065504895 -0.0065504895 1.9733838e-07 1.2187861e-06 -4.2577838e-08 -5.8419315e-07 -0.0065504895 0 3942200 -0.00655049 -0.00655049 1.9416687e-07 1.2000768e-06 -4.1917595e-08 -5.7565861e-07 -0.00655049 0 3942300 -0.0065504904 -0.0065504904 1.9107338e-07 1.1818305e-06 -4.1274458e-08 -5.6733595e-07 -0.0065504904 0 3942400 -0.0065504909 -0.0065504909 1.8805573e-07 1.1640334e-06 -4.0647843e-08 -5.5921838e-07 -0.0065504909 0 3942500 -0.0065504914 -0.0065504914 1.8511182e-07 1.146672e-06 -4.0037193e-08 -5.5129933e-07 -0.0065504914 0 3942600 -0.0065504918 -0.0065504918 1.8223958e-07 1.1297333e-06 -3.9441995e-08 -5.4357253e-07 -0.0065504918 0 3942700 -0.0065504923 -0.0065504923 1.7943703e-07 1.1132047e-06 -3.8861721e-08 -5.3603192e-07 -0.0065504923 0 3942800 -0.0065504927 -0.0065504927 1.7670221e-07 1.0970742e-06 -3.8295901e-08 -5.2867167e-07 -0.0065504927 0 3942900 -0.0065504931 -0.0065504931 1.7403325e-07 1.0813299e-06 -3.7744038e-08 -5.2148614e-07 -0.0065504931 0 3943000 -0.0065504936 -0.0065504936 1.714283e-07 1.0659605e-06 -3.7205708e-08 -5.1446993e-07 -0.0065504936 0 3943100 -0.006550494 -0.006550494 1.688856e-07 1.050955e-06 -3.6680457e-08 -5.0761779e-07 -0.006550494 0 3943200 -0.0065504944 -0.0065504944 1.664034e-07 1.0363028e-06 -3.6167881e-08 -5.0092472e-07 -0.0065504944 0 3943300 -0.0065504949 -0.0065504949 1.6398004e-07 1.0219935e-06 -3.5667557e-08 -4.9438585e-07 -0.0065504949 0 3943400 -0.0065504953 -0.0065504953 1.6161387e-07 1.0080172e-06 -3.5179121e-08 -4.8799651e-07 -0.0065504953 0 3943500 -0.0065504957 -0.0065504957 1.5930331e-07 9.9436429e-07 -3.4702176e-08 -4.8175219e-07 -0.0065504957 0 3943600 -0.0065504961 -0.0065504961 1.5704682e-07 9.8102536e-07 -3.4236385e-08 -4.7564853e-07 -0.0065504961 0 3943700 -0.0065504965 -0.0065504965 1.548429e-07 9.6799142e-07 -3.3781392e-08 -4.6968132e-07 -0.0065504965 0 3943800 -0.0065504969 -0.0065504969 1.5269012e-07 9.5525372e-07 -3.3336849e-08 -4.6384653e-07 -0.0065504969 0 3943900 -0.0065504973 -0.0065504973 1.5058702e-07 9.4280378e-07 -3.2902469e-08 -4.5814024e-07 -0.0065504973 0 3944000 -0.0065504977 -0.0065504977 1.4853229e-07 9.3063345e-07 -3.2477903e-08 -4.5255866e-07 -0.0065504977 0 3944100 -0.0065504981 -0.0065504981 1.4652456e-07 9.1873474e-07 -3.2062882e-08 -4.4709817e-07 -0.0065504981 0 3944200 -0.0065504985 -0.0065504985 1.4456255e-07 9.0710001e-07 -3.1657106e-08 -4.4175525e-07 -0.0065504985 0 3944300 -0.0065504989 -0.0065504989 1.4264501e-07 8.9572182e-07 -3.1260307e-08 -4.3652648e-07 -0.0065504989 0 3944400 -0.0065504993 -0.0065504993 1.4077072e-07 8.8459295e-07 -3.0872202e-08 -4.3140858e-07 -0.0065504993 0 3944500 -0.0065504997 -0.0065504997 1.3893849e-07 8.7370643e-07 -3.0492545e-08 -4.2639841e-07 -0.0065504997 0 3944600 -0.0065505001 -0.0065505001 1.3714719e-07 8.6305551e-07 -3.0121079e-08 -4.2149286e-07 -0.0065505001 0 3944700 -0.0065505004 -0.0065505004 1.3539569e-07 8.5263365e-07 -2.9757567e-08 -4.16689e-07 -0.0065505004 0 3944800 -0.0065505008 -0.0065505008 1.3368292e-07 8.4243449e-07 -2.9401792e-08 -4.1198395e-07 -0.0065505008 0 3944900 -0.0065505012 -0.0065505012 1.3200782e-07 8.3245192e-07 -2.9053501e-08 -4.0737496e-07 -0.0065505012 0 3945000 -0.0065505015 -0.0065505015 1.3036938e-07 8.2267997e-07 -2.8712497e-08 -4.0285933e-07 -0.0065505015 0 3945100 -0.0065505019 -0.0065505019 1.2876661e-07 8.1311288e-07 -2.8378556e-08 -3.984345e-07 -0.0065505019 0 3945200 -0.0065505023 -0.0065505023 1.2719854e-07 8.0374506e-07 -2.8051495e-08 -3.9409794e-07 -0.0065505023 0 3945300 -0.0065505026 -0.0065505026 1.2566424e-07 7.9457112e-07 -2.773112e-08 -3.8984727e-07 -0.0065505026 0 3945400 -0.006550503 -0.006550503 1.2416282e-07 7.8558578e-07 -2.7417221e-08 -3.8568011e-07 -0.006550503 0 3945500 -0.0065505033 -0.0065505033 1.2269338e-07 7.7678397e-07 -2.7109636e-08 -3.815942e-07 -0.0065505033 0 3945600 -0.0065505037 -0.0065505037 1.2125508e-07 7.6816078e-07 -2.6808176e-08 -3.7758735e-07 -0.0065505037 0 3945700 -0.006550504 -0.006550504 1.1984709e-07 7.597114e-07 -2.6512676e-08 -3.7365746e-07 -0.006550504 0 3945800 -0.0065505044 -0.0065505044 1.1846861e-07 7.5143124e-07 -2.6222976e-08 -3.6980244e-07 -0.0065505044 0 3945900 -0.0065505047 -0.0065505047 1.1711883e-07 7.4331576e-07 -2.5938919e-08 -3.6602034e-07 -0.0065505047 0 3946000 -0.006550505 -0.006550505 1.1579704e-07 7.3536065e-07 -2.5660341e-08 -3.623092e-07 -0.006550505 0 3946100 -0.0065505054 -0.0065505054 1.1450247e-07 7.2756167e-07 -2.538709e-08 -3.5866717e-07 -0.0065505054 0 3946200 -0.0065505057 -0.0065505057 1.1323441e-07 7.1991472e-07 -2.5119045e-08 -3.5509246e-07 -0.0065505057 0 3946300 -0.006550506 -0.006550506 1.1199218e-07 7.1241586e-07 -2.4856038e-08 -3.5158329e-07 -0.006550506 0 3946347 -0.0065505062 -0.0065505062 1.1141705e-07 7.0894144e-07 -2.4734141e-08 -3.4995614e-07 -0.0065505062 0 Loop time of 43.7486 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655044407381 -0.00655050618505 -0.00655050618833 Force two-norm initial, final = 1.25167e-05 1.81029e-06 Force max component initial, final = 1.12724e-05 3.97538e-07 Final line search alpha, max atom move = 1 3.97538e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.39 | 39.39 | 39.39 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99613 | 0.99613 | 0.99613 | 0.0 | 2.28 Output | 0.0034938 | 0.0034938 | 0.0034938 | 0.0 | 0.01 Modify | 0.051791 | 0.051791 | 0.051791 | 0.0 | 0.12 Other | | 3.307 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3946347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3946347 -0.006550217 -0.006550217 0.00041348972 -0.00041799955 0.00027133119 0.0013871375 -0.006550217 0 3946400 -0.0065502173 -0.0065502173 5.1533303e-07 -2.0552914e-05 6.8494604e-06 1.5249453e-05 -0.0065502173 0 3946500 -0.0065502178 -0.0065502178 2.8684595e-07 1.6366138e-06 -2.5022132e-08 -7.5105381e-07 -0.0065502178 0 3946600 -0.0065502183 -0.0065502183 2.8090154e-07 1.6448637e-06 -6.1111863e-08 -7.410472e-07 -0.0065502183 0 3946700 -0.0065502188 -0.0065502188 2.7509579e-07 1.6112342e-06 -5.9894603e-08 -7.2605225e-07 -0.0065502188 0 3946800 -0.0065502192 -0.0065502192 2.6944569e-07 1.5784751e-06 -5.8607027e-08 -7.1153101e-07 -0.0065502192 0 3946900 -0.0065502197 -0.0065502197 2.6394721e-07 1.5466668e-06 -5.7361474e-08 -6.9746366e-07 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0 3956100 -0.006550247 -0.006550247 7.3119482e-08 4.5832994e-07 -1.681468e-08 -2.2215681e-07 -0.006550247 0 3956200 -0.0065502472 -0.0065502472 7.2504089e-08 4.5465412e-07 -1.6677572e-08 -2.2046429e-07 -0.0065502472 0 3956300 -0.0065502474 -0.0065502474 7.1899641e-08 4.5103897e-07 -1.6542605e-08 -2.1879744e-07 -0.0065502474 0 3956347 -0.0065502475 -0.0065502475 7.1619263e-08 4.493604e-07 -1.6479895e-08 -2.1802271e-07 -0.0065502475 0 Loop time of 43.7276 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655021697965 -0.00655024750745 -0.00655024750951 Force two-norm initial, final = 4.48944e-06 1.43457e-06 Force max component initial, final = 3.66737e-06 2.90369e-07 Final line search alpha, max atom move = 1 2.90369e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0196 | 1.0196 | 1.0196 | 0.0 | 2.33 Output | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Modify | 0.047466 | 0.047466 | 0.047466 | 0.0 | 0.11 Other | | 3.122 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3956347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3956347 -0.0065505533 -0.0065505533 -0.00042957522 0.00030079334 -0.00024829973 -0.0013412193 -0.0065505533 0 3956400 -0.0065505535 -0.0065505535 -3.25097e-07 1.8347574e-05 -4.2834621e-06 -1.5039403e-05 -0.0065505535 0 3956500 -0.0065505537 -0.0065505537 -9.2444865e-08 -3.2549656e-07 -2.2213897e-08 7.0375864e-08 -0.0065505537 0 3956600 -0.0065505539 -0.0065505539 -8.8441439e-08 -3.4160113e-07 6.1874491e-09 7.0089358e-08 -0.0065505539 0 3956700 -0.0065505541 -0.0065505541 -8.4560273e-08 -3.2404453e-07 5.8482916e-09 6.4515416e-08 -0.0065505541 0 3956800 -0.0065505543 -0.0065505543 -8.0812698e-08 -3.069867e-07 5.4325296e-09 5.9116075e-08 -0.0065505543 0 3956900 -0.0065505544 -0.0065505544 -7.7193929e-08 -2.90497e-07 5.0290832e-09 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2.1909184e-08 1.5468147e-07 -5.5410765e-09 -8.3412842e-08 -0.0065505666 0 3966100 -0.0065505667 -0.0065505667 2.2050177e-08 1.551322e-07 -5.5414988e-09 -8.3440168e-08 -0.0065505667 0 3966200 -0.0065505668 -0.0065505668 2.2185359e-08 1.5555602e-07 -5.5412707e-09 -8.3458675e-08 -0.0065505668 0 3966300 -0.0065505669 -0.0065505669 2.2314922e-08 1.5595382e-07 -5.5403915e-09 -8.3468662e-08 -0.0065505669 0 3966347 -0.0065505669 -0.0065505669 2.2373927e-08 1.5613203e-07 -5.5397566e-09 -8.3470492e-08 -0.0065505669 0 Loop time of 43.898 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655055330334 -0.006550566932 -0.00655056693302 Force two-norm initial, final = 3.95418e-06 1.00992e-06 Force max component initial, final = 3.5461e-06 2.05367e-07 Final line search alpha, max atom move = 1 2.05367e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.565 | 39.565 | 39.565 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0766 | 1.0766 | 1.0766 | 0.0 | 2.45 Output | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 0.01 Modify | 0.031161 | 0.031161 | 0.031161 | 0.0 | 0.07 Other | | 3.222 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3966347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3966347 -0.0065515564 -0.0065515564 -0.0014076216 0.00091894238 -0.0011137463 -0.0040280609 -0.0065515564 0 3966400 -0.0065515574 -0.0065515574 -1.2673183e-06 6.1805262e-05 -2.2696745e-05 -4.2910472e-05 -0.0065515574 0 3966500 -0.0065515579 -0.0065515579 -5.262686e-07 -2.1052141e-06 -9.4954956e-08 6.2136323e-07 -0.0065515579 0 3966600 -0.0065515584 -0.0065515584 -5.1008555e-07 -2.1697929e-06 1.7404544e-08 6.2213169e-07 -0.0065515584 0 3966700 -0.0065515589 -0.0065515589 -4.9439696e-07 -2.1086672e-06 1.7569348e-08 6.0790693e-07 -0.0065515589 0 3966800 -0.0065515593 -0.0065515593 -4.7925885e-07 -2.0490288e-06 1.7373098e-08 5.9387918e-07 -0.0065515593 0 3966900 -0.0065515597 -0.0065515597 -4.6464914e-07 -1.9911587e-06 1.7158286e-08 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-0.0065515673 -1.5984976e-07 -7.0965271e-07 7.1475681e-09 2.2295585e-07 -0.0065515673 0 3970700 -0.0065515674 -0.0065515674 -1.5556724e-07 -6.9061639e-07 6.9369272e-09 2.1697773e-07 -0.0065515674 0 3970800 -0.0065515675 -0.0065515675 -1.5140992e-07 -6.7211053e-07 6.7310358e-09 2.1114974e-07 -0.0065515675 0 3970900 -0.0065515676 -0.0065515676 -1.4737368e-07 -6.5411932e-07 6.5298488e-09 2.0546843e-07 -0.0065515676 0 3971000 -0.0065515677 -0.0065515677 -1.4345457e-07 -6.366274e-07 6.3333382e-09 1.9993037e-07 -0.0065515677 0 3971100 -0.0065515678 -0.0065515678 -1.3964876e-07 -6.1961994e-07 6.1414385e-09 1.9453222e-07 -0.0065515678 0 3971200 -0.0065515679 -0.0065515679 -1.3595259e-07 -6.0308255e-07 5.9540957e-09 1.8927068e-07 -0.0065515679 0 3971300 -0.006551568 -0.006551568 -1.3236251e-07 -5.8700126e-07 5.7712621e-09 1.8414248e-07 -0.006551568 0 3971400 -0.0065515681 -0.0065515681 -1.288751e-07 -5.7136257e-07 5.5928666e-09 1.7914441e-07 -0.0065515681 0 3971500 -0.0065515681 -0.0065515681 -1.2548706e-07 -5.5615335e-07 5.4188559e-09 1.7427333e-07 -0.0065515681 0 3971600 -0.0065515682 -0.0065515682 -1.2219523e-07 -5.4136096e-07 5.2491496e-09 1.6952613e-07 -0.0065515682 0 3971700 -0.0065515683 -0.0065515683 -1.1899653e-07 -5.2697306e-07 5.0836873e-09 1.6489979e-07 -0.0065515683 0 3971800 -0.0065515684 -0.0065515684 -1.1588802e-07 -5.1297775e-07 4.9223921e-09 1.6039129e-07 -0.0065515684 0 3971900 -0.0065515685 -0.0065515685 -1.1286685e-07 -4.9936346e-07 4.7651869e-09 1.5599772e-07 -0.0065515685 0 3972000 -0.0065515685 -0.0065515685 -1.0993026e-07 -4.86119e-07 4.6120079e-09 1.5171622e-07 -0.0065515685 0 3972100 -0.0065515686 -0.0065515686 -1.070756e-07 -4.7323352e-07 4.4627719e-09 1.4754395e-07 -0.0065515686 0 3972200 -0.0065515687 -0.0065515687 -1.0430029e-07 -4.6069649e-07 4.3174038e-09 1.4347821e-07 -0.0065515687 0 3972300 -0.0065515687 -0.0065515687 -1.0160188e-07 -4.4849774e-07 4.1758376e-09 1.3951626e-07 -0.0065515687 0 3972400 -0.0065515688 -0.0065515688 -9.8977981e-08 -4.3662736e-07 4.0379794e-09 1.3565544e-07 -0.0065515688 0 3972500 -0.0065515689 -0.0065515689 -9.6426267e-08 -4.2507579e-07 3.9037645e-09 1.3189323e-07 -0.0065515689 0 3972600 -0.0065515689 -0.0065515689 -9.3944527e-08 -4.1383374e-07 3.7731096e-09 1.2822705e-07 -0.0065515689 0 3972700 -0.006551569 -0.006551569 -9.1530604e-08 -4.0289221e-07 3.6459371e-09 1.2465446e-07 -0.006551569 0 3972800 -0.0065515691 -0.0065515691 -8.9182416e-08 -3.9224249e-07 3.5221843e-09 1.2117306e-07 -0.0065515691 0 3972900 -0.0065515691 -0.0065515691 -8.6897962e-08 -3.818761e-07 3.4017532e-09 1.1778046e-07 -0.0065515691 0 3973000 -0.0065515692 -0.0065515692 -8.4675299e-08 -3.7178486e-07 3.2845788e-09 1.1447438e-07 -0.0065515692 0 3973100 -0.0065515693 -0.0065515693 -8.2512557e-08 -3.6196083e-07 3.170585e-09 1.1125257e-07 -0.0065515693 0 3973200 -0.0065515693 -0.0065515693 -8.040791e-08 -3.5239627e-07 3.059705e-09 1.0811283e-07 -0.0065515693 0 3973300 -0.0065515694 -0.0065515694 -7.8359618e-08 -3.4308374e-07 2.9518545e-09 1.0505303e-07 -0.0065515694 0 3973400 -0.0065515694 -0.0065515694 -7.6365978e-08 -3.3401598e-07 2.8469711e-09 1.0207108e-07 -0.0065515694 0 3973500 -0.0065515695 -0.0065515695 -7.4425363e-08 -3.25186e-07 2.7449748e-09 9.9164932e-08 -0.0065515695 0 3973600 -0.0065515695 -0.0065515695 -7.2536179e-08 -3.1658694e-07 2.6457957e-09 9.6332609e-08 -0.0065515695 0 3973700 -0.0065515696 -0.0065515696 -7.0696901e-08 -3.0821224e-07 2.5493819e-09 9.357216e-08 -0.0065515696 0 3973800 -0.0065515697 -0.0065515697 -6.8906047e-08 -3.0005549e-07 2.4556382e-09 9.0881715e-08 -0.0065515697 0 3973900 -0.0065515697 -0.0065515697 -6.7162182e-08 -2.9211046e-07 2.3645041e-09 8.8259408e-08 -0.0065515697 0 3974000 -0.0065515698 -0.0065515698 -6.5463919e-08 -2.8437116e-07 2.2759378e-09 8.5703468e-08 -0.0065515698 0 3974100 -0.0065515698 -0.0065515698 -6.3809922e-08 -2.7683173e-07 2.1898463e-09 8.3212123e-08 -0.0065515698 0 3974200 -0.0065515699 -0.0065515699 -6.219889e-08 -2.6948653e-07 2.106177e-09 8.078368e-08 -0.0065515699 0 3974300 -0.0065515699 -0.0065515699 -6.0629558e-08 -2.6233004e-07 2.0248694e-09 7.8416499e-08 -0.0065515699 0 3974400 -0.00655157 -0.00655157 -5.9100731e-08 -2.5535696e-07 1.9458542e-09 7.6108919e-08 -0.00655157 0 3974500 -0.00655157 -0.00655157 -5.7611213e-08 -2.4856211e-07 1.8690795e-09 7.385939e-08 -0.00655157 0 3974600 -0.0065515701 -0.0065515701 -5.6159872e-08 -2.4194049e-07 1.7944903e-09 7.1666383e-08 -0.0065515701 0 3974700 -0.0065515701 -0.0065515701 -5.4745611e-08 -2.3548723e-07 1.7220096e-09 6.9528393e-08 -0.0065515701 0 3974800 -0.0065515702 -0.0065515702 -5.3367346e-08 -2.2919762e-07 1.6516146e-09 6.744397e-08 -0.0065515702 0 3974900 -0.0065515702 -0.0065515702 -5.2024064e-08 -2.230671e-07 1.5832222e-09 6.5411684e-08 -0.0065515702 0 3975000 -0.0065515703 -0.0065515703 -5.0714755e-08 -2.1709122e-07 1.5167835e-09 6.3430174e-08 -0.0065515703 0 3975100 -0.0065515703 -0.0065515703 -4.9438439e-08 -2.1126568e-07 1.4522553e-09 6.1498106e-08 -0.0065515703 0 3975200 -0.0065515704 -0.0065515704 -4.8194192e-08 -2.0558629e-07 1.3895774e-09 5.9614142e-08 -0.0065515704 0 3975300 -0.0065515704 -0.0065515704 -4.6981104e-08 -2.0004904e-07 1.3286993e-09 5.7777033e-08 -0.0065515704 0 3975400 -0.0065515705 -0.0065515705 -4.5798277e-08 -1.9464995e-07 1.2695809e-09 5.598554e-08 -0.0065515705 0 3975500 -0.0065515705 -0.0065515705 -4.4644879e-08 -1.8938526e-07 1.2121665e-09 5.4238453e-08 -0.0065515705 0 3975600 -0.0065515705 -0.0065515705 -4.3520061e-08 -1.8425121e-07 1.156424e-09 5.2534604e-08 -0.0065515705 0 3975700 -0.0065515706 -0.0065515706 -4.2423042e-08 -1.7924425e-07 1.1022779e-09 5.087285e-08 -0.0065515706 0 3975800 -0.0065515706 -0.0065515706 -4.1353033e-08 -1.7436089e-07 1.0497163e-09 4.9252078e-08 -0.0065515706 0 3975900 -0.0065515707 -0.0065515707 -4.0309279e-08 -1.6959775e-07 9.9868313e-10 4.7671232e-08 -0.0065515707 0 3976000 -0.0065515707 -0.0065515707 -3.9291061e-08 -1.6495154e-07 9.4912624e-10 4.6129227e-08 -0.0065515707 0 3976100 -0.0065515708 -0.0065515708 -3.8297662e-08 -1.6041908e-07 9.0102086e-10 4.462507e-08 -0.0065515708 0 3976200 -0.0065515708 -0.0065515708 -3.7328401e-08 -1.5599727e-07 8.5431565e-10 4.315775e-08 -0.0065515708 0 3976300 -0.0065515708 -0.0065515708 -3.638261e-08 -1.5168311e-07 8.0897791e-10 4.1726307e-08 -0.0065515708 0 3976347 -0.0065515709 -0.0065515709 -3.5946007e-08 -1.4969183e-07 7.881357e-10 4.1065668e-08 -0.0065515709 0 Loop time of 43.7502 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065515563816 -0.00655157086752 -0.00655157086794 Force two-norm initial, final = 1.15515e-05 6.46575e-07 Force max component initial, final = 1.06497e-05 1.35081e-07 Final line search alpha, max atom move = 1 1.35081e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1327 | 1.1327 | 1.1327 | 0.0 | 2.59 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.11 Other | | 3.109 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3976347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3976347 -0.006552975 -0.006552975 -0.0019831457 0.0016375374 -0.0012518577 -0.0063351168 -0.006552975 0 3976400 -0.0065529776 -0.0065529776 -2.0007614e-06 9.2785032e-05 -2.6720358e-05 -7.2066958e-05 -0.0065529776 0 3976500 -0.0065529789 -0.0065529789 -9.4050042e-07 -3.4391939e-06 -2.1908674e-07 8.3677934e-07 -0.0065529789 0 3976600 -0.0065529802 -0.0065529802 -9.1236707e-07 -3.529893e-06 -6.0153365e-08 8.5294511e-07 -0.0065529802 0 3976700 -0.0065529814 -0.0065529814 -8.8517008e-07 -3.4397237e-06 -5.7180438e-08 8.4139392e-07 -0.0065529814 0 3976800 -0.0065529825 -0.0065529825 -8.5896251e-07 -3.3516369e-06 -5.4821985e-08 8.2957132e-07 -0.0065529825 0 3976900 -0.0065529836 -0.0065529836 -8.3370216e-07 -3.2660358e-06 -5.2591418e-08 8.1752078e-07 -0.0065529836 0 3977000 -0.0065529846 -0.0065529846 -8.0934849e-07 -3.1828489e-06 -5.0479796e-08 8.0528321e-07 -0.0065529846 0 3977100 -0.0065529856 -0.0065529856 -7.8586302e-07 -3.1020052e-06 -4.848002e-08 7.9289617e-07 -0.0065529856 0 3977200 -0.0065529865 -0.0065529865 -7.6320912e-07 -3.023436e-06 -4.6585442e-08 7.8039406e-07 -0.0065529865 0 3977300 -0.0065529874 -0.0065529874 -7.4135196e-07 -2.9470744e-06 -4.4789833e-08 7.6780841e-07 -0.0065529874 0 3977400 -0.0065529882 -0.0065529882 -7.2025841e-07 -2.8728559e-06 -4.3087346e-08 7.5516798e-07 -0.0065529882 0 3977500 -0.006552989 -0.006552989 -6.9989694e-07 -2.8007174e-06 -4.1472512e-08 7.4249905e-07 -0.006552989 0 3977600 -0.0065529898 -0.0065529898 -6.8023753e-07 -2.730598e-06 -3.9940182e-08 7.2982555e-07 -0.0065529898 0 3977700 -0.0065529905 -0.0065529905 -6.6125159e-07 -2.6624385e-06 -3.8485545e-08 7.1716925e-07 -0.0065529905 0 3977800 -0.0065529912 -0.0065529912 -6.4291187e-07 -2.5961815e-06 -3.7104063e-08 7.0454991e-07 -0.0065529912 0 3977900 -0.0065529919 -0.0065529919 -6.2519242e-07 -2.5317712e-06 -3.5791513e-08 6.9198546e-07 -0.0065529919 0 3978000 -0.0065529925 -0.0065529925 -6.0806848e-07 -2.4691536e-06 -3.4543902e-08 6.7949208e-07 -0.0065529925 0 3978100 -0.0065529931 -0.0065529931 -5.9151647e-07 -2.4082762e-06 -3.3357499e-08 6.6708433e-07 -0.0065529931 0 3978200 -0.0065529937 -0.0065529937 -5.7551387e-07 -2.3490882e-06 -3.2228801e-08 6.5477535e-07 -0.0065529937 0 3978300 -0.0065529943 -0.0065529943 -5.6003919e-07 -2.29154e-06 -3.1154507e-08 6.425769e-07 -0.0065529943 0 3978400 -0.0065529948 -0.0065529948 -5.4507194e-07 -2.2355837e-06 -3.013154e-08 6.3049944e-07 -0.0065529948 0 3978500 -0.0065529953 -0.0065529953 -5.3059253e-07 -2.1811729e-06 -2.9156983e-08 6.185523e-07 -0.0065529953 0 3978600 -0.0065529958 -0.0065529958 -5.1658226e-07 -2.1282624e-06 -2.8228127e-08 6.0674374e-07 -0.0065529958 0 3978700 -0.0065529962 -0.0065529962 -5.0302327e-07 -2.0768084e-06 -2.734239e-08 5.9508101e-07 -0.0065529962 0 3978800 -0.0065529967 -0.0065529967 -4.8989847e-07 -2.0267685e-06 -2.6497384e-08 5.8357043e-07 -0.0065529967 0 3978900 -0.0065529971 -0.0065529971 -4.7719154e-07 -1.9781013e-06 -2.5690849e-08 5.7221753e-07 -0.0065529971 0 3979000 -0.0065529975 -0.0065529975 -4.6488687e-07 -1.9307669e-06 -2.4920662e-08 5.6102698e-07 -0.0065529975 0 3979100 -0.0065529979 -0.0065529979 -4.5296952e-07 -1.8847266e-06 -2.4184822e-08 5.5000282e-07 -0.0065529979 0 3979200 -0.0065529983 -0.0065529983 -4.4142519e-07 -1.8399425e-06 -2.3481452e-08 5.3914839e-07 -0.0065529983 0 3979300 -0.0065529987 -0.0065529987 -4.3024022e-07 -1.7963783e-06 -2.2808788e-08 5.2846641e-07 -0.0065529987 0 3979400 -0.006552999 -0.006552999 -4.1940149e-07 -1.7539984e-06 -2.2165174e-08 5.1795909e-07 -0.006552999 0 3979500 -0.0065529993 -0.0065529993 -4.0889647e-07 -1.7127685e-06 -2.154905e-08 5.0762812e-07 -0.0065529993 0 3979600 -0.0065529997 -0.0065529997 -3.9871314e-07 -1.6726551e-06 -2.0958955e-08 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-0.0065530021 0 3980600 -0.0065530023 -0.0065530023 -3.1225758e-07 -1.3262665e-06 -1.6221711e-08 4.0571553e-07 -0.0065530023 0 3980700 -0.0065530025 -0.0065530025 -3.0494718e-07 -1.2964974e-06 -1.5842306e-08 3.9749812e-07 -0.0065530025 0 3980800 -0.0065530027 -0.0065530027 -2.9784729e-07 -1.2675139e-06 -1.5476747e-08 3.8944881e-07 -0.0065530027 0 3980900 -0.0065530029 -0.0065530029 -2.9095086e-07 -1.2392938e-06 -1.5124362e-08 3.8156557e-07 -0.0065530029 0 3981000 -0.0065530031 -0.0065530031 -2.8425109e-07 -1.211815e-06 -1.4784509e-08 3.7384624e-07 -0.0065530031 0 3981100 -0.0065530033 -0.0065530033 -2.7774147e-07 -1.1850564e-06 -1.4456598e-08 3.6628859e-07 -0.0065530033 0 3981200 -0.0065530035 -0.0065530035 -2.714157e-07 -1.1589974e-06 -1.4140041e-08 3.5889032e-07 -0.0065530035 0 3981300 -0.0065530036 -0.0065530036 -2.6526777e-07 -1.133618e-06 -1.3834315e-08 3.5164902e-07 -0.0065530036 0 3981400 -0.0065530038 -0.0065530038 -2.5929186e-07 -1.1088989e-06 -1.3538915e-08 3.4456227e-07 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-0.0065530075 0 3985100 -0.0065530076 -0.0065530076 -1.2108343e-07 -5.2433108e-07 -6.9871923e-09 1.6806798e-07 -0.0065530076 0 3985200 -0.0065530077 -0.0065530077 -1.188579e-07 -5.1473888e-07 -6.8810245e-09 1.6504621e-07 -0.0065530077 0 3985300 -0.0065530077 -0.0065530077 -1.166847e-07 -5.0536793e-07 -6.7770836e-09 1.6209091e-07 -0.0065530077 0 3985400 -0.0065530078 -0.0065530078 -1.145624e-07 -4.9621238e-07 -6.6753125e-09 1.5920051e-07 -0.0065530078 0 3985500 -0.0065530078 -0.0065530078 -1.1248957e-07 -4.872665e-07 -6.5756281e-09 1.5637341e-07 -0.0065530078 0 3985600 -0.0065530079 -0.0065530079 -1.1046487e-07 -4.7852473e-07 -6.4779992e-09 1.5360814e-07 -0.0065530079 0 3985700 -0.0065530079 -0.0065530079 -1.0848694e-07 -4.6998169e-07 -6.3823317e-09 1.5090319e-07 -0.0065530079 0 3985800 -0.006553008 -0.006553008 -1.0655454e-07 -4.6163212e-07 -6.2885895e-09 1.482571e-07 -0.006553008 0 3985900 -0.006553008 -0.006553008 -1.046664e-07 -4.5347095e-07 -6.196715e-09 1.4566847e-07 -0.006553008 0 3986000 -0.0065530081 -0.0065530081 -1.0282132e-07 -4.4549323e-07 -6.1066455e-09 1.4313591e-07 -0.0065530081 0 3986100 -0.0065530081 -0.0065530081 -1.0101813e-07 -4.3769413e-07 -6.0183403e-09 1.4065806e-07 -0.0065530081 0 3986200 -0.0065530082 -0.0065530082 -9.9255719e-08 -4.3006903e-07 -5.9317463e-09 1.3823362e-07 -0.0065530082 0 3986300 -0.0065530082 -0.0065530082 -9.7532956e-08 -4.2261336e-07 -5.8468097e-09 1.358613e-07 -0.0065530082 0 3986347 -0.0065530083 -0.0065530083 -9.6736667e-08 -4.1916648e-07 -5.8074552e-09 1.3476393e-07 -0.0065530083 0 Loop time of 43.793 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065529749594 -0.00655300826835 -0.00655300826883 Force two-norm initial, final = 1.80077e-05 6.91427e-07 Force max component initial, final = 1.67476e-05 1.43887e-07 Final line search alpha, max atom move = 1 1.43887e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.137 | 39.137 | 39.137 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3448 | 1.3448 | 1.3448 | 0.0 | 3.07 Output | 0.019627 | 0.019627 | 0.019627 | 0.0 | 0.04 Modify | 0.067861 | 0.067861 | 0.067861 | 0.0 | 0.15 Other | | 3.223 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3986347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3986347 -0.0065548729 -0.0065548729 -0.0026208049 0.0022386829 -0.0017029569 -0.0083981408 -0.0065548729 0 3986400 -0.0065548777 -0.0065548777 -2.7118219e-06 0.0001268854 -3.8158895e-05 -9.6861966e-05 -0.0065548777 0 3986500 -0.0065548802 -0.0065548802 -1.323479e-06 -4.2566419e-06 -4.8204777e-07 7.6825274e-07 -0.0065548802 0 3986600 -0.0065548826 -0.0065548826 -1.2841233e-06 -4.4009675e-06 -2.5836914e-07 8.0696676e-07 -0.0065548826 0 3986700 -0.0065548849 -0.0065548849 -1.2461333e-06 -4.2950488e-06 -2.4976063e-07 8.0640966e-07 -0.0065548849 0 3986800 -0.0065548871 -0.0065548871 -1.2095663e-06 -4.1913643e-06 -2.4213656e-07 8.0480199e-07 -0.0065548871 0 3986900 -0.0065548892 -0.0065548892 -1.1743593e-06 -4.0904931e-06 -2.3482359e-07 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-0.0065549044 0 3987900 -0.0065549058 -0.0065549058 -8.8519996e-07 -3.2202055e-06 -1.7575286e-07 7.4035843e-07 -0.0065549058 0 3988000 -0.006554907 -0.006554907 -8.6156709e-07 -3.145524e-06 -1.7100527e-07 7.3182803e-07 -0.006554907 0 3988100 -0.0065549083 -0.0065549083 -8.387395e-07 -3.0728402e-06 -1.664311e-07 7.2305282e-07 -0.0065549083 0 3988200 -0.0065549095 -0.0065549095 -8.1668429e-07 -3.0020978e-06 -1.6202255e-07 7.1406743e-07 -0.0065549095 0 3988300 -0.0065549106 -0.0065549106 -7.9537019e-07 -2.9332421e-06 -1.5777228e-07 7.0490375e-07 -0.0065549106 0 3988400 -0.0065549117 -0.0065549117 -7.7476736e-07 -2.86622e-06 -1.5367326e-07 6.9559121e-07 -0.0065549117 0 3988500 -0.0065549127 -0.0065549127 -7.5484736e-07 -2.8009801e-06 -1.4971886e-07 6.8615688e-07 -0.0065549127 0 3988600 -0.0065549137 -0.0065549137 -7.355831e-07 -2.7374722e-06 -1.4590278e-07 6.7662571e-07 -0.0065549137 0 3988700 -0.0065549147 -0.0065549147 -7.1694873e-07 -2.6756477e-06 -1.4221904e-07 6.6702056e-07 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-0.0065549272 0 3990600 -0.0065549277 -0.0065549277 -4.55488e-07 -1.7652752e-06 -9.1244429e-08 4.9005566e-07 -0.0065549277 0 3990700 -0.0065549282 -0.0065549282 -4.4547933e-07 -1.7287721e-06 -8.9314891e-08 4.8164901e-07 -0.0065549282 0 3990800 -0.0065549287 -0.0065549287 -4.3575798e-07 -1.6931975e-06 -8.7441762e-08 4.733653e-07 -0.0065549287 0 3990900 -0.0065549291 -0.0065549291 -4.2631409e-07 -1.6585255e-06 -8.5622967e-08 4.6520622e-07 -0.0065549291 0 3991000 -0.0065549296 -0.0065549296 -4.1713823e-07 -1.6247313e-06 -8.3856533e-08 4.5717314e-07 -0.0065549296 0 3991100 -0.00655493 -0.00655493 -4.0822133e-07 -1.5917905e-06 -8.214058e-08 4.4926708e-07 -0.00655493 0 3991200 -0.0065549304 -0.0065549304 -3.9955466e-07 -1.5596795e-06 -8.0473294e-08 4.414888e-07 -0.0065549304 0 3991300 -0.0065549308 -0.0065549308 -3.911299e-07 -1.5283754e-06 -7.8852974e-08 4.3383872e-07 -0.0065549308 0 3991400 -0.0065549312 -0.0065549312 -3.8293894e-07 -1.497856e-06 -7.7277921e-08 4.2631713e-07 -0.0065549312 0 3991500 -0.0065549316 -0.0065549316 -3.7497409e-07 -1.4680997e-06 -7.5746593e-08 4.1892399e-07 -0.0065549316 0 3991600 -0.0065549319 -0.0065549319 -3.672279e-07 -1.4390853e-06 -7.4257446e-08 4.1165907e-07 -0.0065549319 0 3991700 -0.0065549323 -0.0065549323 -3.5969321e-07 -1.4107926e-06 -7.2809044e-08 4.0452202e-07 -0.0065549323 0 3991800 -0.0065549326 -0.0065549326 -3.5236315e-07 -1.3832017e-06 -7.1399971e-08 3.9751224e-07 -0.0065549326 0 3991900 -0.006554933 -0.006554933 -3.452311e-07 -1.3562934e-06 -7.0028915e-08 3.9062901e-07 -0.006554933 0 3992000 -0.0065549333 -0.0065549333 -3.3829067e-07 -1.3300489e-06 -6.8694571e-08 3.8387147e-07 -0.0065549333 0 3992100 -0.0065549336 -0.0065549336 -3.3153572e-07 -1.3044501e-06 -6.7395715e-08 3.7723864e-07 -0.0065549336 0 3992200 -0.006554934 -0.006554934 -3.2496036e-07 -1.2794793e-06 -6.6131176e-08 3.7072942e-07 -0.006554934 0 3992300 -0.0065549343 -0.0065549343 -3.185589e-07 -1.2551195e-06 -6.4899807e-08 3.6434259e-07 -0.0065549343 0 3992400 -0.0065549346 -0.0065549346 -3.1232583e-07 -1.2313538e-06 -6.3700527e-08 3.5807687e-07 -0.0065549346 0 3992500 -0.0065549349 -0.0065549349 -3.0625589e-07 -1.2081663e-06 -6.2532285e-08 3.5193087e-07 -0.0065549349 0 3992600 -0.0065549351 -0.0065549351 -3.0034397e-07 -1.185541e-06 -6.139407e-08 3.4590317e-07 -0.0065549351 0 3992700 -0.0065549354 -0.0065549354 -2.9458517e-07 -1.1634628e-06 -6.0284924e-08 3.3999224e-07 -0.0065549354 0 3992800 -0.0065549357 -0.0065549357 -2.8897477e-07 -1.1419169e-06 -5.9203929e-08 3.3419653e-07 -0.0065549357 0 3992900 -0.006554936 -0.006554936 -2.8350818e-07 -1.1208888e-06 -5.8150164e-08 3.2851442e-07 -0.006554936 0 3993000 -0.0065549362 -0.0065549362 -2.7818102e-07 -1.1003645e-06 -5.7122792e-08 3.2294427e-07 -0.0065549362 0 3993100 -0.0065549365 -0.0065549365 -2.7298903e-07 -1.0803305e-06 -5.6120978e-08 3.174844e-07 -0.0065549365 0 3993200 -0.0065549367 -0.0065549367 -2.6792811e-07 -1.0607735e-06 -5.5143927e-08 3.1213308e-07 -0.0065549367 0 3993300 -0.006554937 -0.006554937 -2.629943e-07 -1.0416806e-06 -5.4190871e-08 3.0688859e-07 -0.006554937 0 3993400 -0.0065549372 -0.0065549372 -2.581838e-07 -1.0230395e-06 -5.3261076e-08 3.0174916e-07 -0.0065549372 0 3993500 -0.0065549374 -0.0065549374 -2.5349291e-07 -1.0048379e-06 -5.2353831e-08 2.9671303e-07 -0.0065549374 0 3993600 -0.0065549376 -0.0065549376 -2.4891805e-07 -9.8706416e-07 -5.1468432e-08 2.9177845e-07 -0.0065549376 0 3993700 -0.0065549379 -0.0065549379 -2.4445582e-07 -9.697068e-07 -5.060425e-08 2.8694359e-07 -0.0065549379 0 3993800 -0.0065549381 -0.0065549381 -2.4010287e-07 -9.5275468e-07 -4.9760627e-08 2.8220671e-07 -0.0065549381 0 3993900 -0.0065549383 -0.0065549383 -2.3585601e-07 -9.3619705e-07 -4.8936971e-08 2.77566e-07 -0.0065549383 0 3994000 -0.0065549385 -0.0065549385 -2.3171212e-07 -9.2002337e-07 -4.8132669e-08 2.7301968e-07 -0.0065549385 0 3994100 -0.0065549387 -0.0065549387 -2.2766821e-07 -9.0422347e-07 -4.7347151e-08 2.68566e-07 -0.0065549387 0 3994200 -0.0065549389 -0.0065549389 -2.2372138e-07 -8.8878743e-07 -4.6579881e-08 2.6420318e-07 -0.0065549389 0 3994300 -0.0065549391 -0.0065549391 -2.1986883e-07 -8.7370563e-07 -4.5830322e-08 2.5992946e-07 -0.0065549391 0 3994400 -0.0065549393 -0.0065549393 -2.1610786e-07 -8.5896873e-07 -4.5097953e-08 2.5574311e-07 -0.0065549393 0 3994500 -0.0065549395 -0.0065549395 -2.1243583e-07 -8.4456762e-07 -4.4382296e-08 2.5164242e-07 -0.0065549395 0 3994600 -0.0065549397 -0.0065549397 -2.0885022e-07 -8.3049345e-07 -4.3682855e-08 2.4762564e-07 -0.0065549397 0 3994700 -0.0065549398 -0.0065549398 -2.0534859e-07 -8.1673769e-07 -4.2999179e-08 2.436911e-07 -0.0065549398 0 3994800 -0.00655494 -0.00655494 -2.0192854e-07 -8.0329194e-07 -4.2330822e-08 2.3983715e-07 -0.00655494 0 3994900 -0.0065549402 -0.0065549402 -1.9858779e-07 -7.9014812e-07 -4.1677345e-08 2.3606209e-07 -0.0065549402 0 3995000 -0.0065549404 -0.0065549404 -1.9532411e-07 -7.7729835e-07 -4.1038335e-08 2.3236434e-07 -0.0065549404 0 3995100 -0.0065549405 -0.0065549405 -1.9213537e-07 -7.6473495e-07 -4.041339e-08 2.2874224e-07 -0.0065549405 0 3995200 -0.0065549407 -0.0065549407 -1.8901946e-07 -7.5245051e-07 -3.9802125e-08 2.2519424e-07 -0.0065549407 0 3995300 -0.0065549409 -0.0065549409 -1.8597439e-07 -7.4043777e-07 -3.9204156e-08 2.2171877e-07 -0.0065549409 0 3995400 -0.006554941 -0.006554941 -1.8299818e-07 -7.2868969e-07 -3.8619121e-08 2.1831429e-07 -0.006554941 0 3995500 -0.0065549412 -0.0065549412 -1.8008896e-07 -7.1719947e-07 -3.8046666e-08 2.1497926e-07 -0.0065549412 0 3995600 -0.0065549413 -0.0065549413 -1.772449e-07 -7.0596043e-07 -3.7486459e-08 2.1171219e-07 -0.0065549413 0 3995700 -0.0065549415 -0.0065549415 -1.744642e-07 -6.9496612e-07 -3.6938155e-08 2.0851167e-07 -0.0065549415 0 3995800 -0.0065549416 -0.0065549416 -1.7174518e-07 -6.8421028e-07 -3.6401449e-08 2.0537619e-07 -0.0065549416 0 3995900 -0.0065549418 -0.0065549418 -1.6908614e-07 -6.7368679e-07 -3.5876021e-08 2.0230438e-07 -0.0065549418 0 3996000 -0.0065549419 -0.0065549419 -1.6648549e-07 -6.6338971e-07 -3.5361578e-08 1.9929481e-07 -0.0065549419 0 3996100 -0.006554942 -0.006554942 -1.6394165e-07 -6.5331327e-07 -3.485783e-08 1.9634616e-07 -0.006554942 0 3996200 -0.0065549422 -0.0065549422 -1.6145311e-07 -6.4345187e-07 -3.4364489e-08 1.9345704e-07 -0.0065549422 0 3996300 -0.0065549423 -0.0065549423 -1.5901839e-07 -6.3380006e-07 -3.3881298e-08 1.9062617e-07 -0.0065549423 0 3996347 -0.0065549424 -0.0065549424 -1.5789227e-07 -6.293346e-07 -3.3657615e-08 1.8931541e-07 -0.0065549424 0 Loop time of 43.848 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065548728895 -0.0065549423746 -0.00655494237593 Force two-norm initial, final = 2.39796e-05 1.15085e-06 Force max component initial, final = 2.21982e-05 2.94367e-07 Final line search alpha, max atom move = 1 2.94367e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1064 | 1.1064 | 1.1064 | 0.0 | 2.52 Output | 0.0033934 | 0.0033934 | 0.0033934 | 0.0 | 0.01 Modify | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.02 Other | | 3.095 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3996347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3996347 -0.0065570681 -0.0065570681 -0.0029534109 0.0031498543 -0.0020756828 -0.0099344042 -0.0065570681 0 3996400 -0.0065570752 -0.0065570752 -3.1536085e-06 0.00016595331 -5.6858115e-05 -0.00011855602 -0.0065570752 0 3996500 -0.0065570791 -0.0065570791 -1.6023166e-06 -4.3550242e-06 -9.0778866e-07 4.5586295e-07 -0.0065570791 0 3996600 -0.0065570828 -0.0065570828 -1.5548979e-06 -4.5857593e-06 -6.0007218e-07 5.2113768e-07 -0.0065570828 0 3996700 -0.0065570864 -0.0065570864 -1.5091596e-06 -4.4803819e-06 -5.8303989e-07 5.3594281e-07 -0.0065570864 0 3996800 -0.0065570898 -0.0065570898 -1.46517e-06 -4.3769186e-06 -5.674576e-07 5.4886616e-07 -0.0065570898 0 3996900 -0.006557093 -0.006557093 -1.4228496e-06 -4.2761805e-06 -5.5242133e-07 5.6005286e-07 -0.006557093 0 3997000 -0.0065570961 -0.0065570961 -1.3821228e-06 -4.1780949e-06 -5.3790552e-07 5.6963207e-07 -0.0065570961 0 3997100 -0.0065570991 -0.0065570991 -1.3429176e-06 -4.082589e-06 -5.2388831e-07 5.7772445e-07 -0.0065570991 0 3997200 -0.006557102 -0.006557102 -1.3051659e-06 -3.9895916e-06 -5.1034889e-07 5.8444273e-07 -0.006557102 0 3997300 -0.0065571047 -0.0065571047 -1.268803e-06 -3.8990337e-06 -4.9726748e-07 5.8989218e-07 -0.0065571047 0 3997400 -0.0065571074 -0.0065571074 -1.2337676e-06 -3.8108485e-06 -4.8462525e-07 5.9417104e-07 -0.0065571074 0 3997500 -0.0065571099 -0.0065571099 -1.2000013e-06 -3.7249707e-06 -4.7240431e-07 5.9737104e-07 -0.0065571099 0 3997600 -0.0065571123 -0.0065571123 -1.1674489e-06 -3.6413369e-06 -4.6058758e-07 5.9957779e-07 -0.0065571123 0 3997700 -0.0065571147 -0.0065571147 -1.1360578e-06 -3.5598857e-06 -4.4915884e-07 6.0087112e-07 -0.0065571147 0 3997800 -0.0065571169 -0.0065571169 -1.105778e-06 -3.4805571e-06 -4.381026e-07 6.0132555e-07 -0.0065571169 0 3997900 -0.0065571191 -0.0065571191 -1.0765622e-06 -3.403293e-06 -4.2740413e-07 6.0101051e-07 -0.0065571191 0 3998000 -0.0065571211 -0.0065571211 -1.0483651e-06 -3.3280368e-06 -4.1704938e-07 5.9999075e-07 -0.0065571211 0 3998100 -0.0065571231 -0.0065571231 -1.021144e-06 -3.2547336e-06 -4.0702493e-07 5.9832662e-07 -0.0065571231 0 3998200 -0.006557125 -0.006557125 -9.9485785e-07 -3.1833299e-06 -3.9731799e-07 5.9607431e-07 -0.006557125 0 3998300 -0.0065571269 -0.0065571269 -9.6946796e-07 -3.1137737e-06 -3.8791638e-07 5.9328616e-07 -0.0065571269 0 3998400 -0.0065571287 -0.0065571287 -9.4493732e-07 -3.0460145e-06 -3.7880842e-07 5.9001094e-07 -0.0065571287 0 3998500 -0.0065571304 -0.0065571304 -9.2123072e-07 -2.9800031e-06 -3.6998301e-07 5.8629396e-07 -0.0065571304 0 3998600 -0.0065571321 -0.0065571321 -8.9831467e-07 -2.9156919e-06 -3.6142951e-07 5.8217742e-07 -0.0065571321 0 3998700 -0.0065571337 -0.0065571337 -8.7615722e-07 -2.8530344e-06 -3.5313778e-07 5.7770053e-07 -0.0065571337 0 3998800 -0.0065571352 -0.0065571352 -8.5472792e-07 -2.7919854e-06 -3.4509811e-07 5.7289976e-07 -0.0065571352 0 3998900 -0.0065571367 -0.0065571367 -8.3399778e-07 -2.7325011e-06 -3.3730121e-07 5.6780895e-07 -0.0065571367 0 3999000 -0.0065571381 -0.0065571381 -8.1393913e-07 -2.6745387e-06 -3.2973821e-07 5.6245957e-07 -0.0065571381 0 3999100 -0.0065571395 -0.0065571395 -7.9452558e-07 -2.6180569e-06 -3.2240063e-07 5.5688075e-07 -0.0065571395 0 3999200 -0.0065571409 -0.0065571409 -7.7573196e-07 -2.5630151e-06 -3.1528033e-07 5.5109957e-07 -0.0065571409 0 3999300 -0.0065571422 -0.0065571422 -7.5753423e-07 -2.5093743e-06 -3.0836952e-07 5.4514112e-07 -0.0065571422 0 3999400 -0.0065571434 -0.0065571434 -7.3990949e-07 -2.4570963e-06 -3.0166078e-07 5.3902858e-07 -0.0065571434 0 3999500 -0.0065571447 -0.0065571447 -7.228358e-07 -2.4061439e-06 -2.9514694e-07 5.3278349e-07 -0.0065571447 0 3999600 -0.0065571458 -0.0065571458 -7.0629225e-07 -2.3564813e-06 -2.8882116e-07 5.2642568e-07 -0.0065571458 0 3999700 -0.006557147 -0.006557147 -6.9025885e-07 -2.3080732e-06 -2.8267691e-07 5.1997357e-07 -0.006557147 0 3999800 -0.0065571481 -0.0065571481 -6.7471648e-07 -2.2608857e-06 -2.7670788e-07 5.1344408e-07 -0.0065571481 0 3999900 -0.0065571492 -0.0065571492 -6.5964689e-07 -2.2148855e-06 -2.7090804e-07 5.0685288e-07 -0.0065571492 0 4000000 -0.0065571502 -0.0065571502 -6.450326e-07 -2.1700406e-06 -2.6527162e-07 5.0021437e-07 -0.0065571502 0 4000100 -0.0065571512 -0.0065571512 -6.3085689e-07 -2.1263195e-06 -2.5979305e-07 4.9354183e-07 -0.0065571512 0 4000200 -0.0065571522 -0.0065571522 -6.1710377e-07 -2.0836918e-06 -2.5446701e-07 4.8684745e-07 -0.0065571522 0 4000300 -0.0065571532 -0.0065571532 -6.0375794e-07 -2.0421279e-06 -2.4928837e-07 4.8014244e-07 -0.0065571532 0 4000400 -0.0065571541 -0.0065571541 -5.9080472e-07 -2.001599e-06 -2.4425223e-07 4.7343709e-07 -0.0065571541 0 4000500 -0.006557155 -0.006557155 -5.7823008e-07 -1.9620772e-06 -2.3935386e-07 4.6674078e-07 -0.006557155 0 4000600 -0.0065571559 -0.0065571559 -5.6602059e-07 -1.9235352e-06 -2.3458873e-07 4.6006212e-07 -0.0065571559 0 4000700 -0.0065571568 -0.0065571568 -5.5416334e-07 -1.8859465e-06 -2.2995245e-07 4.5340896e-07 -0.0065571568 0 4000800 -0.0065571576 -0.0065571576 -5.4264599e-07 -1.8492856e-06 -2.2544085e-07 4.4678843e-07 -0.0065571576 0 4000900 -0.0065571584 -0.0065571584 -5.3145669e-07 -1.8135272e-06 -2.2104989e-07 4.4020705e-07 -0.0065571584 0 4001000 -0.0065571592 -0.0065571592 -5.2058408e-07 -1.7786472e-06 -2.1677567e-07 4.3367065e-07 -0.0065571592 0 4001100 -0.00655716 -0.00655716 -5.1001726e-07 -1.7446219e-06 -2.1261447e-07 4.271846e-07 -0.00655716 0 4001200 -0.0065571607 -0.0065571607 -4.9974579e-07 -1.7114284e-06 -2.085627e-07 4.2075369e-07 -0.0065571607 0 4001300 -0.0065571615 -0.0065571615 -4.8975961e-07 -1.6790442e-06 -2.0461688e-07 4.1438222e-07 -0.0065571615 0 4001400 -0.0065571622 -0.0065571622 -4.8004908e-07 -1.6474476e-06 -2.0077368e-07 4.0807405e-07 -0.0065571622 0 4001500 -0.0065571629 -0.0065571629 -4.7060498e-07 -1.6166176e-06 -1.9702991e-07 4.0183259e-07 -0.0065571629 0 4001600 -0.0065571636 -0.0065571636 -4.6141839e-07 -1.5865336e-06 -1.9338244e-07 3.9566091e-07 -0.0065571636 0 4001700 -0.0065571643 -0.0065571643 -4.5248077e-07 -1.5571757e-06 -1.8982832e-07 3.8956169e-07 -0.0065571643 0 4001800 -0.0065571649 -0.0065571649 -4.4378393e-07 -1.5285244e-06 -1.8636465e-07 3.8353726e-07 -0.0065571649 0 4001900 -0.0065571656 -0.0065571656 -4.3531996e-07 -1.5005609e-06 -1.8298868e-07 3.7758967e-07 -0.0065571656 0 4002000 -0.0065571662 -0.0065571662 -4.2708127e-07 -1.4732668e-06 -1.7969772e-07 3.7172067e-07 -0.0065571662 0 4002100 -0.0065571668 -0.0065571668 -4.1906058e-07 -1.4466243e-06 -1.764892e-07 3.6593173e-07 -0.0065571668 0 4002200 -0.0065571674 -0.0065571674 -4.1125085e-07 -1.420616e-06 -1.7336063e-07 3.602241e-07 -0.0065571674 0 4002300 -0.006557168 -0.006557168 -4.0364532e-07 -1.3952252e-06 -1.7030961e-07 3.5459881e-07 -0.006557168 0 4002400 -0.0065571685 -0.0065571685 -3.9623751e-07 -1.3704353e-06 -1.6733384e-07 3.4905662e-07 -0.0065571685 0 4002500 -0.0065571691 -0.0065571691 -3.8902114e-07 -1.3462305e-06 -1.6443106e-07 3.4359817e-07 -0.0065571691 0 4002600 -0.0065571697 -0.0065571697 -3.8199018e-07 -1.3225953e-06 -1.6159911e-07 3.382239e-07 -0.0065571697 0 4002700 -0.0065571702 -0.0065571702 -3.7513883e-07 -1.2995146e-06 -1.5883592e-07 3.3293407e-07 -0.0065571702 0 4002800 -0.0065571707 -0.0065571707 -3.6846149e-07 -1.2769738e-06 -1.5613948e-07 3.277288e-07 -0.0065571707 0 4002900 -0.0065571712 -0.0065571712 -3.6195278e-07 -1.2549586e-06 -1.5350783e-07 3.2260807e-07 -0.0065571712 0 4003000 -0.0065571717 -0.0065571717 -3.5560749e-07 -1.2334552e-06 -1.5093909e-07 3.1757176e-07 -0.0065571717 0 4003100 -0.0065571722 -0.0065571722 -3.4942062e-07 -1.21245e-06 -1.4843144e-07 3.126196e-07 -0.0065571722 0 4003200 -0.0065571727 -0.0065571727 -3.4338734e-07 -1.1919301e-06 -1.4598313e-07 3.0775124e-07 -0.0065571727 0 4003300 -0.0065571732 -0.0065571732 -3.3750298e-07 -1.1718827e-06 -1.4359246e-07 3.0296623e-07 -0.0065571732 0 4003400 -0.0065571737 -0.0065571737 -3.3176306e-07 -1.1522954e-06 -1.4125779e-07 2.9826402e-07 -0.0065571737 0 4003500 -0.0065571741 -0.0065571741 -3.2616324e-07 -1.1331562e-06 -1.3897752e-07 2.9364403e-07 -0.0065571741 0 4003600 -0.0065571746 -0.0065571746 -3.2069935e-07 -1.1144534e-06 -1.3675014e-07 2.8910552e-07 -0.0065571746 0 4003700 -0.006557175 -0.006557175 -3.1536732e-07 -1.0961756e-06 -1.3457412e-07 2.8464777e-07 -0.006557175 0 4003800 -0.0065571755 -0.0065571755 -3.1016327e-07 -1.0783117e-06 -1.3244806e-07 2.8026998e-07 -0.0065571755 0 4003900 -0.0065571759 -0.0065571759 -3.0508345e-07 -1.0608511e-06 -1.3037055e-07 2.7597128e-07 -0.0065571759 0 4004000 -0.0065571763 -0.0065571763 -3.001242e-07 -1.0437831e-06 -1.2834024e-07 2.7175078e-07 -0.0065571763 0 4004100 -0.0065571767 -0.0065571767 -2.9528202e-07 -1.0270978e-06 -1.2635583e-07 2.6760751e-07 -0.0065571767 0 4004200 -0.0065571771 -0.0065571771 -2.9055352e-07 -1.010785e-06 -1.2441606e-07 2.6354053e-07 -0.0065571771 0 4004300 -0.0065571775 -0.0065571775 -2.8593541e-07 -9.9483535e-07 -1.225197e-07 2.5954882e-07 -0.0065571775 0 4004400 -0.0065571779 -0.0065571779 -2.8142454e-07 -9.7923938e-07 -1.2066557e-07 2.5563134e-07 -0.0065571779 0 4004500 -0.0065571783 -0.0065571783 -2.7701783e-07 -9.6398799e-07 -1.1885251e-07 2.5178702e-07 -0.0065571783 0 4004600 -0.0065571787 -0.0065571787 -2.7271232e-07 -9.4907235e-07 -1.1707943e-07 2.4801482e-07 -0.0065571787 0 4004700 -0.0065571791 -0.0065571791 -2.6850514e-07 -9.3448384e-07 -1.1534523e-07 2.4431364e-07 -0.0065571791 0 4004800 -0.0065571794 -0.0065571794 -2.6439354e-07 -9.2021411e-07 -1.1364887e-07 2.4068236e-07 -0.0065571794 0 4004900 -0.0065571798 -0.0065571798 -2.6037484e-07 -9.0625503e-07 -1.1198935e-07 2.3711987e-07 -0.0065571798 0 4005000 -0.0065571802 -0.0065571802 -2.5644643e-07 -8.9259866e-07 -1.1036569e-07 2.3362507e-07 -0.0065571802 0 4005100 -0.0065571805 -0.0065571805 -2.526058e-07 -8.7923732e-07 -1.0877691e-07 2.3019682e-07 -0.0065571805 0 4005200 -0.0065571809 -0.0065571809 -2.4885055e-07 -8.661635e-07 -1.0722212e-07 2.2683398e-07 -0.0065571809 0 4005300 -0.0065571812 -0.0065571812 -2.4517831e-07 -8.5336995e-07 -1.0570042e-07 2.2353544e-07 -0.0065571812 0 4005400 -0.0065571815 -0.0065571815 -2.415868e-07 -8.4084956e-07 -1.0421092e-07 2.2030007e-07 -0.0065571815 0 4005500 -0.0065571819 -0.0065571819 -2.3807384e-07 -8.2859546e-07 -1.0275281e-07 2.1712675e-07 -0.0065571819 0 4005600 -0.0065571822 -0.0065571822 -2.3463728e-07 -8.1660092e-07 -1.0132526e-07 2.1401434e-07 -0.0065571822 0 4005700 -0.0065571825 -0.0065571825 -2.3127505e-07 -8.0485944e-07 -9.992746e-08 2.1096174e-07 -0.0065571825 0 4005800 -0.0065571828 -0.0065571828 -2.2798516e-07 -7.9336466e-07 -9.8558658e-08 2.0796784e-07 -0.0065571828 0 4005900 -0.0065571831 -0.0065571831 -2.2476567e-07 -7.8211045e-07 -9.7218117e-08 2.0503155e-07 -0.0065571831 0 4006000 -0.0065571835 -0.0065571835 -2.2161471e-07 -7.7109077e-07 -9.5905105e-08 2.0215175e-07 -0.0065571835 0 4006100 -0.0065571838 -0.0065571838 -2.1853044e-07 -7.6029978e-07 -9.4618916e-08 1.9932738e-07 -0.0065571838 0 4006200 -0.0065571841 -0.0065571841 -2.1551111e-07 -7.4973182e-07 -9.3358882e-08 1.9655737e-07 -0.0065571841 0 4006300 -0.0065571844 -0.0065571844 -2.12555e-07 -7.3938134e-07 -9.2124321e-08 1.9384065e-07 -0.0065571844 0 4006347 -0.0065571845 -0.0065571845 -2.11187e-07 -7.3459022e-07 -9.1552695e-08 1.9258191e-07 -0.0065571845 0 Loop time of 43.7591 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655706807076 -0.0065571844862 -0.00655718448912 Force two-norm initial, final = 2.88046e-05 1.70838e-06 Force max component initial, final = 2.62537e-05 4.35931e-07 Final line search alpha, max atom move = 1 4.35931e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.665 | 39.665 | 39.665 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2839 | 1.2839 | 1.2839 | 0.0 | 2.93 Output | 0.0034144 | 0.0034144 | 0.0034144 | 0.0 | 0.01 Modify | 0.027187 | 0.027187 | 0.027187 | 0.0 | 0.06 Other | | 2.779 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4006347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4006347 -0.0065596798 -0.0065596798 -0.0034424694 0.0031905255 -0.0024971166 -0.011020817 -0.0065596798 0 4006400 -0.0065596887 -0.0065596887 -3.5525228e-06 0.00018312201 -6.2847459e-05 -0.00013093212 -0.0065596887 0 4006500 -0.0065596939 -0.0065596939 -1.7675642e-06 -3.8696864e-06 -1.4434798e-06 1.0473582e-08 -0.0065596939 0 4006600 -0.0065596989 -0.0065596989 -1.7153249e-06 -4.1493064e-06 -1.0972098e-06 1.0054152e-07 -0.0065596989 0 4006700 -0.0065597037 -0.0065597037 -1.665021e-06 -4.0571141e-06 -1.0692236e-06 1.3127471e-07 -0.0065597037 0 4006800 -0.0065597083 -0.0065597083 -1.6166768e-06 -3.9663669e-06 -1.0430518e-06 1.5938835e-07 -0.0065597083 0 4006900 -0.0065597127 -0.0065597127 -1.5702017e-06 -3.8779757e-06 -1.0177019e-06 1.8507261e-07 -0.0065597127 0 4007000 -0.0065597169 -0.0065597169 -1.5255093e-06 -3.791878e-06 -9.9314029e-07 2.0849055e-07 -0.0065597169 0 4007100 -0.006559721 -0.006559721 -1.4825177e-06 -3.7080106e-06 -9.6933763e-07 2.2979504e-07 -0.006559721 0 4007200 -0.0065597249 -0.0065597249 -1.4411496e-06 -3.6263122e-06 -9.4626587e-07 2.4912934e-07 -0.0065597249 0 4007300 -0.0065597287 -0.0065597287 -1.4013312e-06 -3.5467231e-06 -9.2389815e-07 2.6662773e-07 -0.0065597287 0 4007400 -0.0065597323 -0.0065597323 -1.3629927e-06 -3.4691854e-06 -9.022088e-07 2.8241604e-07 -0.0065597323 0 4007500 -0.0065597358 -0.0065597358 -1.326068e-06 -3.393643e-06 -8.8117327e-07 2.9661214e-07 -0.0065597358 0 4007600 -0.0065597391 -0.0065597391 -1.2904943e-06 -3.3200412e-06 -8.6076806e-07 3.0932648e-07 -0.0065597391 0 4007700 -0.0065597424 -0.0065597424 -1.2562118e-06 -3.2483272e-06 -8.4097068e-07 3.2066251e-07 -0.0065597424 0 4007800 -0.0065597455 -0.0065597455 -1.2231639e-06 -3.1784493e-06 -8.2175956e-07 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2.7369961e-07 -0.0065598205 0 4012400 -0.0065598214 -0.0065598214 -4.5401917e-07 -1.3007895e-06 -3.3099311e-07 2.697251e-07 -0.0065598214 0 4012500 -0.0065598223 -0.0065598223 -4.4621119e-07 -1.2789147e-06 -3.2550252e-07 2.657837e-07 -0.0065598223 0 4012600 -0.0065598232 -0.0065598232 -4.3860193e-07 -1.2575427e-06 -3.2014104e-07 2.6187798e-07 -0.0065598232 0 4012700 -0.006559824 -0.006559824 -4.3118513e-07 -1.2366604e-06 -3.149051e-07 2.5801015e-07 -0.006559824 0 4012800 -0.0065598249 -0.0065598249 -4.2395471e-07 -1.2162552e-06 -3.0979121e-07 2.5418224e-07 -0.0065598249 0 4012900 -0.0065598257 -0.0065598257 -4.1690483e-07 -1.1963145e-06 -3.0479601e-07 2.5039605e-07 -0.0065598257 0 4013000 -0.0065598265 -0.0065598265 -4.1002989e-07 -1.1768266e-06 -2.9991623e-07 2.4665316e-07 -0.0065598265 0 4013100 -0.0065598273 -0.0065598273 -4.0332447e-07 -1.1577797e-06 -2.9514872e-07 2.4295497e-07 -0.0065598273 0 4013200 -0.0065598281 -0.0065598281 -3.9678335e-07 -1.1391623e-06 -2.904904e-07 2.3930268e-07 -0.0065598281 0 4013300 -0.0065598289 -0.0065598289 -3.9040151e-07 -1.1209636e-06 -2.859383e-07 2.3569735e-07 -0.0065598289 0 4013400 -0.0065598297 -0.0065598297 -3.8417412e-07 -1.1031727e-06 -2.8148956e-07 2.3213986e-07 -0.0065598297 0 4013500 -0.0065598304 -0.0065598304 -3.7809648e-07 -1.0857791e-06 -2.7714135e-07 2.2863098e-07 -0.0065598304 0 4013600 -0.0065598312 -0.0065598312 -3.7216411e-07 -1.0687727e-06 -2.72891e-07 2.2517132e-07 -0.0065598312 0 4013700 -0.0065598319 -0.0065598319 -3.6637266e-07 -1.0521435e-06 -2.6873587e-07 2.2176141e-07 -0.0065598319 0 4013800 -0.0065598326 -0.0065598326 -3.6071794e-07 -1.035882e-06 -2.6467339e-07 2.184016e-07 -0.0065598326 0 4013900 -0.0065598333 -0.0065598333 -3.551959e-07 -1.0199788e-06 -2.6070111e-07 2.1509219e-07 -0.0065598333 0 4014000 -0.006559834 -0.006559834 -3.4980266e-07 -1.0044247e-06 -2.5681663e-07 2.1183338e-07 -0.006559834 0 4014100 -0.0065598347 -0.0065598347 -3.4453442e-07 -9.8921092e-07 -2.5301762e-07 2.0862527e-07 -0.0065598347 0 4014200 -0.0065598354 -0.0065598354 -3.3938758e-07 -9.7432877e-07 -2.4930183e-07 2.0546786e-07 -0.0065598354 0 4014300 -0.0065598361 -0.0065598361 -3.343586e-07 -9.5976987e-07 -2.4566706e-07 2.0236113e-07 -0.0065598361 0 4014400 -0.0065598367 -0.0065598367 -3.294441e-07 -9.4552604e-07 -2.4211119e-07 1.9930493e-07 -0.0065598367 0 4014500 -0.0065598374 -0.0065598374 -3.246408e-07 -9.3158934e-07 -2.3863216e-07 1.962991e-07 -0.0065598374 0 4014600 -0.006559838 -0.006559838 -3.1994553e-07 -9.1795203e-07 -2.3522795e-07 1.9334339e-07 -0.006559838 0 4014700 -0.0065598387 -0.0065598387 -3.1535524e-07 -9.0460659e-07 -2.3189663e-07 1.9043752e-07 -0.0065598387 0 4014800 -0.0065598393 -0.0065598393 -3.1086696e-07 -8.9154569e-07 -2.2863632e-07 1.8758113e-07 -0.0065598393 0 4014900 -0.0065598399 -0.0065598399 -3.0647782e-07 -8.7876218e-07 -2.2544517e-07 1.8477388e-07 -0.0065598399 0 4015000 -0.0065598405 -0.0065598405 -3.0218509e-07 -8.6624917e-07 -2.2232141e-07 1.8201532e-07 -0.0065598405 0 4015100 -0.0065598411 -0.0065598411 -2.9798606e-07 -8.5399987e-07 -2.192633e-07 1.79305e-07 -0.0065598411 0 4015200 -0.0065598417 -0.0065598417 -2.9387815e-07 -8.4200773e-07 -2.1626919e-07 1.7664246e-07 -0.0065598417 0 4015300 -0.0065598423 -0.0065598423 -2.8985888e-07 -8.3026636e-07 -2.1333742e-07 1.7402715e-07 -0.0065598423 0 4015400 -0.0065598429 -0.0065598429 -2.8592578e-07 -8.1876953e-07 -2.104664e-07 1.7145858e-07 -0.0065598429 0 4015500 -0.0065598434 -0.0065598434 -2.8207655e-07 -8.075112e-07 -2.0765462e-07 1.6893615e-07 -0.0065598434 0 4015600 -0.006559844 -0.006559844 -2.783089e-07 -7.9648546e-07 -2.0490056e-07 1.6645931e-07 -0.006559844 0 4015700 -0.0065598446 -0.0065598446 -2.7462064e-07 -7.8568659e-07 -2.0220279e-07 1.6402745e-07 -0.0065598446 0 4015800 -0.0065598451 -0.0065598451 -2.7100964e-07 -7.7510901e-07 -1.9955988e-07 1.6163998e-07 -0.0065598451 0 4015900 -0.0065598456 -0.0065598456 -2.6747382e-07 -7.6474727e-07 -1.9697046e-07 1.5929627e-07 -0.0065598456 0 4016000 -0.0065598462 -0.0065598462 -2.6401121e-07 -7.5459611e-07 -1.944332e-07 1.5699568e-07 -0.0065598462 0 4016100 -0.0065598467 -0.0065598467 -2.6061986e-07 -7.4465036e-07 -1.9194681e-07 1.5473758e-07 -0.0065598467 0 4016200 -0.0065598472 -0.0065598472 -2.5729791e-07 -7.3490502e-07 -1.8951002e-07 1.5252131e-07 -0.0065598472 0 4016300 -0.0065598478 -0.0065598478 -2.5404353e-07 -7.2535522e-07 -1.8712162e-07 1.5034623e-07 -0.0065598478 0 4016347 -0.006559848 -0.006559848 -2.5253682e-07 -7.2093301e-07 -1.8601543e-07 1.4933799e-07 -0.006559848 0 Loop time of 43.8098 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655967984478 -0.00655984799204 -0.00655984799716 Force two-norm initial, final = 3.18916e-05 2.26174e-06 Force max component initial, final = 2.91183e-05 5.63736e-07 Final line search alpha, max atom move = 1 5.63736e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.152 | 39.152 | 39.152 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0319 | 1.0319 | 1.0319 | 0.0 | 2.36 Output | 0.040098 | 0.040098 | 0.040098 | 0.0 | 0.09 Modify | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.25 Other | | 3.478 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4016347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4016347 -0.0065625277 -0.0065625277 -0.0036630186 0.00329047 -0.003003544 -0.011275982 -0.0065625277 0 4016400 -0.0065625374 -0.0065625374 -3.6189594e-06 0.00019994119 -7.7041805e-05 -0.00013375626 -0.0065625374 0 4016500 -0.0065625434 -0.0065625434 -1.7447621e-06 -2.7141267e-06 -2.1097223e-06 -4.1043728e-07 -0.0065625434 0 4016600 -0.0065625491 -0.0065625491 -1.6935581e-06 -3.0633954e-06 -1.7119007e-06 -3.0537819e-07 -0.0065625491 0 4016700 -0.0065625547 -0.0065625547 -1.644312e-06 -2.9968061e-06 -1.6714639e-06 -2.64666e-07 -0.0065625547 0 4016800 -0.00656256 -0.00656256 -1.5970122e-06 -2.9309083e-06 -1.6332311e-06 -2.2689719e-07 -0.00656256 0 4016900 -0.0065625651 -0.0065625651 -1.5515674e-06 -2.8667436e-06 -1.5960976e-06 -1.9186107e-07 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-0.0065627256 0 4025100 -0.0065627264 -0.0065627264 -3.1680449e-07 -6.6825254e-07 -3.6930275e-07 8.714183e-08 -0.0065627264 0 4025200 -0.0065627273 -0.0065627273 -3.1277885e-07 -6.5937712e-07 -3.6446825e-07 8.5508818e-08 -0.0065627273 0 4025300 -0.0065627281 -0.0065627281 -3.0883771e-07 -6.5068323e-07 -3.5973243e-07 8.3902524e-08 -0.0065627281 0 4025400 -0.0065627289 -0.0065627289 -3.0497875e-07 -6.4216642e-07 -3.5509284e-07 8.2323e-08 -0.0065627289 0 4025500 -0.0065627298 -0.0065627298 -3.0119974e-07 -6.3382234e-07 -3.505471e-07 8.0770221e-08 -0.0065627298 0 4025600 -0.0065627306 -0.0065627306 -2.9749852e-07 -6.2564679e-07 -3.460929e-07 7.9244134e-08 -0.0065627306 0 4025700 -0.0065627314 -0.0065627314 -2.9387301e-07 -6.1763567e-07 -3.4172799e-07 7.774463e-08 -0.0065627314 0 4025800 -0.0065627321 -0.0065627321 -2.9032119e-07 -6.0978499e-07 -3.3745019e-07 7.6271612e-08 -0.0065627321 0 4025900 -0.0065627329 -0.0065627329 -2.8684109e-07 -6.0209084e-07 -3.3325735e-07 7.482491e-08 -0.0065627329 0 4026000 -0.0065627337 -0.0065627337 -2.8343083e-07 -5.9454945e-07 -3.2914741e-07 7.3404363e-08 -0.0065627337 0 4026100 -0.0065627345 -0.0065627345 -2.8008857e-07 -5.8715713e-07 -3.2511835e-07 7.2009767e-08 -0.0065627345 0 4026200 -0.0065627352 -0.0065627352 -2.7681253e-07 -5.7991028e-07 -3.2116822e-07 7.064091e-08 -0.0065627352 0 4026300 -0.006562736 -0.006562736 -2.7360099e-07 -5.7280543e-07 -3.1729509e-07 6.9297551e-08 -0.006562736 0 4026347 -0.0065627363 -0.0065627363 -2.7211337e-07 -5.6951423e-07 -3.155008e-07 6.8674909e-08 -0.0065627363 0 Loop time of 46.1863 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656252772593 -0.00656273631261 -0.00656273632004 Force two-norm initial, final = 3.29862e-05 2.72425e-06 Force max component initial, final = 2.97847e-05 6.61157e-07 Final line search alpha, max atom move = 1 6.61157e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.687 | 41.687 | 41.687 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.108 | 1.108 | 1.108 | 0.0 | 2.40 Output | 0.003433 | 0.003433 | 0.003433 | 0.0 | 0.01 Modify | 0.047834 | 0.047834 | 0.047834 | 0.0 | 0.10 Other | | 3.34 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4026347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4026347 -0.0065650196 -0.0065650196 -0.003044493 0.0041032447 -0.003013488 -0.010223236 -0.0065650196 0 4026400 -0.0065650286 -0.0065650286 -3.0299389e-06 0.0002184151 -9.9457312e-05 -0.0001280476 -0.0065650286 0 4026500 -0.0065650343 -0.0065650343 -1.4733117e-06 -1.0661422e-06 -2.7226961e-06 -6.310967e-07 -0.0065650343 0 4026600 -0.0065650397 -0.0065650397 -1.431279e-06 -1.5050658e-06 -2.2621227e-06 -5.2664861e-07 -0.0065650397 0 4026700 -0.0065650449 -0.0065650449 -1.3908827e-06 -1.4727084e-06 -2.211638e-06 -4.8830168e-07 -0.0065650449 0 4026800 -0.0065650499 -0.0065650499 -1.3520884e-06 -1.4400637e-06 -2.1636883e-06 -4.5251311e-07 -0.0065650499 0 4026900 -0.0065650548 -0.0065650548 -1.3148204e-06 -1.4083425e-06 -2.1170295e-06 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component initial, final = 2.69966e-05 7.01872e-07 Final line search alpha, max atom move = 1 7.01872e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.123 | 42.123 | 42.123 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1381 | 1.1381 | 1.1381 | 0.0 | 2.44 Output | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 0.01 Modify | 0.047988 | 0.047988 | 0.047988 | 0.0 | 0.10 Other | | 3.273 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4036347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4036347 -0.006567129 -0.006567129 -0.0024941885 0.0036474156 -0.0030762451 -0.0080537359 -0.006567129 0 4036400 -0.0065671354 -0.0065671354 -2.33224e-06 0.0001986604 -0.00010460689 -0.00010105023 -0.0065671354 0 4036500 -0.0065671396 -0.0065671396 -1.0535504e-06 3.5432589e-07 -2.9648566e-06 -5.5012054e-07 -0.0065671396 0 4036600 -0.0065671437 -0.0065671437 -1.0253311e-06 -8.7602185e-08 -2.5203784e-06 -4.6801282e-07 -0.0065671437 0 4036700 -0.0065671477 -0.0065671477 -9.9825862e-07 -8.5545837e-08 -2.4664687e-06 -4.4276131e-07 -0.0065671477 0 4036800 -0.0065671515 -0.0065671515 -9.7224629e-07 -8.2504332e-08 -2.4150611e-06 -4.1917346e-07 -0.0065671515 0 4036900 -0.0065671552 -0.0065671552 -9.4724399e-07 -7.9639215e-08 -2.3649891e-06 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4045900 -0.0065673075 -0.0065673075 -2.3218175e-07 -2.8103701e-08 -5.7134509e-07 -9.7096446e-08 -0.0065673075 0 4046000 -0.0065673084 -0.0065673084 -2.300398e-07 -2.79901e-08 -5.6512206e-07 -9.7007238e-08 -0.0065673084 0 4046100 -0.0065673093 -0.0065673093 -2.2793597e-07 -2.7877217e-08 -5.5901635e-07 -9.6914334e-08 -0.0065673093 0 4046200 -0.0065673102 -0.0065673102 -2.2586929e-07 -2.7765018e-08 -5.5302517e-07 -9.681769e-08 -0.0065673102 0 4046300 -0.0065673111 -0.0065673111 -2.2383886e-07 -2.7653487e-08 -5.4714583e-07 -9.671725e-08 -0.0065673111 0 4046347 -0.0065673116 -0.0065673116 -2.2289682e-07 -2.7601293e-08 -5.4442043e-07 -9.6668726e-08 -0.0065673116 0 Loop time of 46.7924 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656712903449 -0.00656731155026 -0.00656731155929 Force two-norm initial, final = 2.55804e-05 3.00534e-06 Force max component initial, final = 2.12627e-05 6.75013e-07 Final line search alpha, max atom move = 1 6.75013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.144 | 42.144 | 42.144 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1722 | 1.1722 | 1.1722 | 0.0 | 2.51 Output | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 0.01 Modify | 0.033658 | 0.033658 | 0.033658 | 0.0 | 0.07 Other | | 3.439 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4046347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4046347 -0.0065683305 -0.0065683305 -0.0012997105 0.0033562304 -0.0029349639 -0.0043203981 -0.0065683305 0 4046400 -0.0065683337 -0.0065683337 -1.2454231e-06 0.00016780703 -0.00011489652 -5.6646776e-05 -0.0065683337 0 4046500 -0.0065683358 -0.0065683358 -5.4939696e-07 1.0122818e-06 -2.4239719e-06 -2.3650076e-07 -0.0065683358 0 4046600 -0.0065683379 -0.0065683379 -5.3746543e-07 5.9581525e-07 -2.0159212e-06 -1.9229037e-07 -0.0065683379 0 4046700 -0.0065683399 -0.0065683399 -5.2605271e-07 5.8310212e-07 -1.9752533e-06 -1.860069e-07 -0.0065683399 0 4046800 -0.0065683418 -0.0065683418 -5.1504573e-07 5.7172394e-07 -1.9366372e-06 -1.8022387e-07 -0.0065683418 0 4046900 -0.0065683438 -0.0065683438 -5.044261e-07 5.6059866e-07 -1.8990124e-06 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-1.1041384e-07 -0.0065684439 0 4056000 -0.0065684447 -0.0065684447 -1.6668591e-07 1.3840649e-07 -5.2823927e-07 -1.1022493e-07 -0.0065684447 0 4056100 -0.0065684454 -0.0065684454 -1.6549033e-07 1.3693528e-07 -5.2337376e-07 -1.100325e-07 -0.0065684454 0 4056200 -0.0065684461 -0.0065684461 -1.64313e-07 1.3549175e-07 -5.1859413e-07 -1.0983662e-07 -0.0065684461 0 4056300 -0.0065684469 -0.0065684469 -1.6315351e-07 1.3407522e-07 -5.1389838e-07 -1.0963737e-07 -0.0065684469 0 4056347 -0.0065684472 -0.0065684472 -1.626146e-07 1.3341861e-07 -5.1171981e-07 -1.0954259e-07 -0.0065684472 0 Loop time of 46.8382 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656833053479 -0.00656844720941 -0.00656844721673 Force two-norm initial, final = 1.70324e-05 2.70564e-06 Force max component initial, final = 1.14042e-05 5.58565e-07 Final line search alpha, max atom move = 1 5.58565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.106 | 42.106 | 42.106 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1462 | 1.1462 | 1.1462 | 0.0 | 2.45 Output | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.09 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.24 Other | | 3.429 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4056347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4056347 -0.0065682476 -0.0065682476 0.00031547239 0.0027466641 -0.0025788848 0.00077863788 -0.0065682476 0 4056400 -0.0065682489 -0.0065682489 -2.4335404e-08 0.00011364579 -0.00011893478 5.2159862e-06 -0.0065682489 0 4056500 -0.0065682495 -0.0065682495 -1.232036e-07 4.2082887e-07 -6.3459141e-07 -1.5584826e-07 -0.0065682495 0 4056600 -0.0065682502 -0.0065682502 -1.2282837e-07 1.0303863e-07 -3.2559006e-07 -1.4593369e-07 -0.0065682502 0 4056700 -0.0065682509 -0.0065682509 -1.2256566e-07 1.0316709e-07 -3.2636324e-07 -1.4450083e-07 -0.0065682509 0 4056800 -0.0065682515 -0.0065682515 -1.2229741e-07 1.0411482e-07 -3.2786984e-07 -1.4313722e-07 -0.0065682515 0 4056900 -0.0065682522 -0.0065682522 -1.220235e-07 1.0501436e-07 -3.2927723e-07 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-8.5645496e-08 -0.0065683012 0 4066000 -0.0065683017 -0.0065683017 -9.1062446e-08 1.0094513e-07 -2.8880089e-07 -8.5331581e-08 -0.0065683017 0 4066100 -0.0065683021 -0.0065683021 -9.0753249e-08 1.0062008e-07 -2.8785928e-07 -8.5020543e-08 -0.0065683021 0 4066200 -0.0065683026 -0.0065683026 -9.0445489e-08 1.0029503e-07 -2.8691917e-07 -8.471233e-08 -0.0065683026 0 4066300 -0.0065683031 -0.0065683031 -9.013917e-08 9.9970044e-08 -2.8598068e-07 -8.4406872e-08 -0.0065683031 0 4066347 -0.0065683033 -0.0065683033 -8.9995712e-08 9.9817336e-08 -2.8554021e-07 -8.4264263e-08 -0.0065683033 0 Loop time of 46.6576 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656824761439 -0.00656830325731 -0.00656830326181 Force two-norm initial, final = 1.04811e-05 2.12118e-06 Force max component initial, final = 7.24942e-06 4.14973e-07 Final line search alpha, max atom move = 1 4.14973e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.104 | 42.104 | 42.104 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1419 | 1.1419 | 1.1419 | 0.0 | 2.45 Output | 0.0034735 | 0.0034735 | 0.0034735 | 0.0 | 0.01 Modify | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.23 Other | | 3.302 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4066347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066347 -0.0065666782 -0.0065666782 0.0021773652 0.001840307 -0.0020336811 0.0067254697 -0.0065666782 0 4066400 -0.0065666814 -0.0065666814 1.1756527e-06 4.1271295e-05 -0.00011478958 7.7045247e-05 -0.0065666814 0 4066500 -0.006566683 -0.006566683 1.1701689e-07 -1.0985946e-06 2.5002758e-06 -1.0506306e-06 -0.006566683 0 4066600 -0.0065666845 -0.0065666845 1.1713937e-07 -1.2538004e-06 2.6433726e-06 -1.038154e-06 -0.0065666845 0 4066700 -0.006566686 -0.006566686 1.1691932e-07 -1.2156153e-06 2.5653883e-06 -9.9901506e-07 -0.006566686 0 4066800 -0.0065666874 -0.0065666874 1.1645341e-07 -1.1781801e-06 2.4892715e-06 -9.617312e-07 -0.0065666874 0 4066900 -0.0065666887 -0.0065666887 1.1576555e-07 -1.1420102e-06 2.4155006e-06 -9.2619368e-07 -0.0065666887 0 4067000 -0.00656669 -0.00656669 1.1487765e-07 -1.107059e-06 2.3440005e-06 -8.9230854e-07 -0.00656669 0 4067100 -0.0065666913 -0.0065666913 1.1380986e-07 -1.0732801e-06 2.2746972e-06 -8.5998748e-07 -0.0065666913 0 4067200 -0.0065666924 -0.0065666924 1.1258082e-07 -1.0406295e-06 2.2075194e-06 -8.2914735e-07 -0.0065666924 0 4067300 -0.0065666935 -0.0065666935 1.1120776e-07 -1.0090648e-06 2.142398e-06 -7.9970989e-07 -0.0065666935 0 4067400 -0.0065666946 -0.0065666946 1.0970651e-07 -9.7854553e-07 2.0792664e-06 -7.7160137e-07 -0.0065666946 0 4067500 -0.0065666956 -0.0065666956 1.0809172e-07 -9.4903282e-07 2.0180603e-06 -7.4475233e-07 -0.0065666956 0 4067600 -0.0065666966 -0.0065666966 1.0637686e-07 -9.2048951e-07 1.9587174e-06 -7.1909734e-07 -0.0065666966 0 4067700 -0.0065666976 -0.0065666976 1.045743e-07 -8.9287999e-07 1.9011777e-06 -6.9457476e-07 -0.0065666976 0 4067800 -0.0065666985 -0.0065666985 1.0269547e-07 -8.6617012e-07 1.845383e-06 -6.7112642e-07 -0.0065666985 0 4067900 -0.0065666993 -0.0065666993 1.0075086e-07 -8.4032712e-07 1.7912772e-06 -6.4869752e-07 -0.0065666993 0 4068000 -0.0065667002 -0.0065667002 9.8750083e-08 -8.1531961e-07 1.7388062e-06 -6.2723634e-07 -0.0065667002 0 4068100 -0.006566701 -0.006566701 9.6701975e-08 -7.9111748e-07 1.6879175e-06 -6.066941e-07 -0.006566701 0 4068200 -0.0065667018 -0.0065667018 9.4614652e-08 -7.676918e-07 1.6385605e-06 -5.8702476e-07 -0.0065667018 0 4068300 -0.0065667025 -0.0065667025 9.2495526e-08 -7.4501485e-07 1.5906863e-06 -5.6818484e-07 -0.0065667025 0 4068400 -0.0065667032 -0.0065667032 9.0351381e-08 -7.2305998e-07 1.5442475e-06 -5.5013333e-07 -0.0065667032 0 4068500 -0.0065667039 -0.0065667039 8.8188421e-08 -7.0180166e-07 1.4991984e-06 -5.3283145e-07 -0.0065667039 0 4068600 -0.0065667046 -0.0065667046 8.6012319e-08 -6.8121529e-07 1.4554948e-06 -5.1624257e-07 -0.0065667046 0 4068700 -0.0065667053 -0.0065667053 8.38282e-08 -6.6127731e-07 1.413094e-06 -5.0033212e-07 -0.0065667053 0 4068800 -0.0065667059 -0.0065667059 8.1640788e-08 -6.4196506e-07 1.3719548e-06 -4.8506734e-07 -0.0065667059 0 4068900 -0.0065667065 -0.0065667065 7.9454324e-08 -6.2325674e-07 1.332037e-06 -4.7041733e-07 -0.0065667065 0 4069000 -0.0065667071 -0.0065667071 7.7272681e-08 -6.0513144e-07 1.2933023e-06 -4.5635281e-07 -0.0065667071 0 4069100 -0.0065667077 -0.0065667077 7.5099343e-08 -5.8756902e-07 1.2557132e-06 -4.4284612e-07 -0.0065667077 0 4069200 -0.0065667082 -0.0065667082 7.2937486e-08 -5.7055012e-07 1.2192336e-06 -4.2987102e-07 -0.0065667082 0 4069300 -0.0065667088 -0.0065667088 7.0789931e-08 -5.5405613e-07 1.1838287e-06 -4.1740273e-07 -0.0065667088 0 4069400 -0.0065667093 -0.0065667093 6.8659226e-08 -5.3806916e-07 1.1494646e-06 -4.0541777e-07 -0.0065667093 0 4069500 -0.0065667098 -0.0065667098 6.6547662e-08 -5.2257197e-07 1.1161088e-06 -3.9389388e-07 -0.0065667098 0 4069600 -0.0065667103 -0.0065667103 6.4457284e-08 -5.0754795e-07 1.0837298e-06 -3.8280997e-07 -0.0065667103 0 4069700 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-0.006566718 3.0190137e-08 -2.9388802e-07 6.188667e-07 -2.3440827e-07 -0.006566718 0 4071600 -0.0065667183 -0.0065667183 2.8702288e-08 -2.8564049e-07 6.0076203e-07 -2.2901467e-07 -0.0065667183 0 4071700 -0.0065667186 -0.0065667186 2.7245824e-08 -2.7762891e-07 5.8316438e-07 -2.23798e-07 -0.0065667186 0 4071800 -0.0065667189 -0.0065667189 2.5820441e-08 -2.6984587e-07 5.6605848e-07 -2.1875129e-07 -0.0065667189 0 4071900 -0.0065667193 -0.0065667193 2.4425806e-08 -2.6228418e-07 5.4942951e-07 -2.1386791e-07 -0.0065667193 0 4072000 -0.0065667196 -0.0065667196 2.3061568e-08 -2.5493694e-07 5.3326313e-07 -2.0914149e-07 -0.0065667196 0 4072100 -0.0065667199 -0.0065667199 2.172736e-08 -2.4779744e-07 5.1754549e-07 -2.0456598e-07 -0.0065667199 0 4072200 -0.0065667202 -0.0065667202 2.0422774e-08 -2.4085922e-07 5.0226313e-07 -2.0013559e-07 -0.0065667202 0 4072300 -0.0065667205 -0.0065667205 1.9147399e-08 -2.3411604e-07 4.8740304e-07 -1.9584481e-07 -0.0065667205 0 4072400 -0.0065667208 -0.0065667208 1.7900801e-08 -2.2756189e-07 4.7295263e-07 -1.9168834e-07 -0.0065667208 0 4072500 -0.0065667211 -0.0065667211 1.6682542e-08 -2.2119091e-07 4.5889968e-07 -1.8766114e-07 -0.0065667211 0 4072600 -0.0065667214 -0.0065667214 1.5492182e-08 -2.1499749e-07 4.452324e-07 -1.8375836e-07 -0.0065667214 0 4072700 -0.0065667217 -0.0065667217 1.4329249e-08 -2.0897617e-07 4.3193932e-07 -1.7997541e-07 -0.0065667217 0 4072800 -0.006566722 -0.006566722 1.3193282e-08 -2.0312169e-07 4.1900938e-07 -1.7630784e-07 -0.006566722 0 4072900 -0.0065667222 -0.0065667222 1.2083803e-08 -1.9742896e-07 4.0643182e-07 -1.7275145e-07 -0.0065667222 0 4073000 -0.0065667225 -0.0065667225 1.1000345e-08 -1.9189307e-07 3.9419626e-07 -1.6930215e-07 -0.0065667225 0 4073100 -0.0065667228 -0.0065667228 9.9424257e-09 -1.8650923e-07 3.8229262e-07 -1.659561e-07 -0.0065667228 0 4073200 -0.0065667231 -0.0065667231 8.9095608e-09 -1.8127289e-07 3.7071113e-07 -1.6270956e-07 -0.0065667231 0 4073300 -0.0065667233 -0.0065667233 7.9012746e-09 -1.7617957e-07 3.5944237e-07 -1.5955898e-07 -0.0065667233 0 4073400 -0.0065667236 -0.0065667236 6.9170824e-09 -1.7122496e-07 3.4847715e-07 -1.5650095e-07 -0.0065667236 0 4073500 -0.0065667239 -0.0065667239 5.956506e-09 -1.6640491e-07 3.3780662e-07 -1.5353219e-07 -0.0065667239 0 4073600 -0.0065667242 -0.0065667242 5.0190656e-09 -1.617154e-07 3.2742217e-07 -1.5064956e-07 -0.0065667242 0 4073700 -0.0065667244 -0.0065667244 4.1042953e-09 -1.5715252e-07 3.1731548e-07 -1.4785007e-07 -0.0065667244 0 4073800 -0.0065667247 -0.0065667247 3.2117128e-09 -1.527125e-07 3.0747846e-07 -1.4513082e-07 -0.0065667247 0 4073900 -0.0065667249 -0.0065667249 2.340858e-09 -1.483917e-07 2.9790332e-07 -1.4248905e-07 -0.0065667249 0 4074000 -0.0065667252 -0.0065667252 1.4912704e-09 -1.4418657e-07 2.8858246e-07 -1.3992208e-07 -0.0065667252 0 4074100 -0.0065667254 -0.0065667254 6.6248156e-10 -1.4009372e-07 2.7950853e-07 -1.3742737e-07 -0.0065667254 0 4074200 -0.0065667257 -0.0065667257 -1.4594953e-10 -1.3610982e-07 2.7067445e-07 -1.3500248e-07 -0.0065667257 0 4074300 -0.006566726 -0.006566726 -9.3448156e-10 -1.3223168e-07 2.6207326e-07 -1.3264502e-07 -0.006566726 0 4074400 -0.0065667262 -0.0065667262 -1.7035451e-09 -1.2845619e-07 2.5369831e-07 -1.3035276e-07 -0.0065667262 0 4074500 -0.0065667265 -0.0065667265 -2.4535768e-09 -1.2478035e-07 2.4554313e-07 -1.2812351e-07 -0.0065667265 0 4074600 -0.0065667267 -0.0065667267 -3.1850186e-09 -1.2120127e-07 2.376014e-07 -1.2595519e-07 -0.0065667267 0 4074700 -0.0065667269 -0.0065667269 -3.8982806e-09 -1.1771612e-07 2.2986705e-07 -1.2384577e-07 -0.0065667269 0 4074800 -0.0065667272 -0.0065667272 -4.5937808e-09 -1.1432219e-07 2.2233418e-07 -1.2179334e-07 -0.0065667272 0 4074900 -0.0065667274 -0.0065667274 -5.2719183e-09 -1.1101681e-07 2.1499707e-07 -1.1979601e-07 -0.0065667274 0 4075000 -0.0065667277 -0.0065667277 -5.933109e-09 -1.0779746e-07 2.0785014e-07 -1.1785201e-07 -0.0065667277 0 4075100 -0.0065667279 -0.0065667279 -6.5777435e-09 -1.0466164e-07 2.0088802e-07 -1.1595961e-07 -0.0065667279 0 4075200 -0.0065667281 -0.0065667281 -7.2062042e-09 -1.0160696e-07 1.9410551e-07 -1.1411716e-07 -0.0065667281 0 4075300 -0.0065667284 -0.0065667284 -7.8188676e-09 -9.8631091e-08 1.8749753e-07 -1.1232304e-07 -0.0065667284 0 4075400 -0.0065667286 -0.0065667286 -8.4161138e-09 -9.5731781e-08 1.8105917e-07 -1.1057573e-07 -0.0065667286 0 4075500 -0.0065667289 -0.0065667289 -8.9983099e-09 -9.2906864e-08 1.7478569e-07 -1.0887376e-07 -0.0065667289 0 4075600 -0.0065667291 -0.0065667291 -9.5658069e-09 -9.0154212e-08 1.6867246e-07 -1.0721567e-07 -0.0065667291 0 4075700 -0.0065667293 -0.0065667293 -1.011896e-08 -8.7471771e-08 1.62715e-07 -1.0560011e-07 -0.0065667293 0 4075800 -0.0065667296 -0.0065667296 -1.0658111e-08 -8.4857574e-08 1.5690899e-07 -1.0402575e-07 -0.0065667296 0 4075900 -0.0065667298 -0.0065667298 -1.1183597e-08 -8.2309688e-08 1.5125019e-07 -1.024913e-07 -0.0065667298 0 4076000 -0.00656673 -0.00656673 -1.169574e-08 -7.9826232e-08 1.4573455e-07 -1.0099554e-07 -0.00656673 0 4076100 -0.0065667302 -0.0065667302 -1.2194871e-08 -7.7405418e-08 1.4035807e-07 -9.9537262e-08 -0.0065667302 0 4076200 -0.0065667305 -0.0065667305 -1.2681306e-08 -7.5045484e-08 1.3511692e-07 -9.8115356e-08 -0.0065667305 0 4076300 -0.0065667307 -0.0065667307 -1.315535e-08 -7.2744741e-08 1.3000737e-07 -9.672868e-08 -0.0065667307 0 4076347 -0.0065667308 -0.0065667308 -1.3373938e-08 -7.1683352e-08 1.2765033e-07 -9.608879e-08 -0.0065667308 0 Loop time of 45.6051 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656667819684 -0.00656673078997 -0.00656673079221 Force two-norm initial, final = 1.96161e-05 1.49752e-06 Force max component initial, final = 1.77511e-05 2.96479e-07 Final line search alpha, max atom move = 1 2.96479e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.137 | 41.137 | 41.137 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0541 | 1.0541 | 1.0541 | 0.0 | 2.31 Output | 0.040162 | 0.040162 | 0.040162 | 0.0 | 0.09 Modify | 0.032434 | 0.032434 | 0.032434 | 0.0 | 0.07 Other | | 3.341 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4076347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4076347 -0.0065637077 -0.0065637077 0.0040017112 0.00074396093 -0.0013826527 0.012643825 -0.0065637077 0 4076400 -0.0065637175 -0.0065637175 2.2903111e-06 -3.6815368e-05 -0.00010283654 0.00014652284 -0.0065637175 0 4076500 -0.0065637232 -0.0065637232 2.1023841e-07 -2.3698853e-06 6.4308601e-06 -3.4302595e-06 -0.0065637232 0 4076600 -0.0065637285 -0.0065637285 2.2156484e-07 -2.3471904e-06 6.3623017e-06 -3.3504168e-06 -0.0065637285 0 4076700 -0.0065637336 -0.0065637336 2.315213e-07 -2.2722333e-06 6.1787637e-06 -3.2119665e-06 -0.0065637336 0 4076800 -0.0065637384 -0.0065637384 2.4016353e-07 -2.1999597e-06 6.0009955e-06 -3.0805452e-06 -0.0065637384 0 4076900 -0.0065637429 -0.0065637429 2.4760048e-07 -2.1304585e-06 5.8290247e-06 -2.9557648e-06 -0.0065637429 0 4077000 -0.0065637472 -0.0065637472 2.5393281e-07 -2.0636053e-06 5.6626458e-06 -2.837242e-06 -0.0065637472 0 4077100 -0.0065637513 -0.0065637513 2.5925361e-07 -1.9992821e-06 5.5016604e-06 -2.7246175e-06 -0.0065637513 0 4077200 -0.0065637552 -0.0065637552 2.6364899e-07 -1.9373764e-06 5.345878e-06 -2.6175546e-06 -0.0065637552 0 4077300 -0.0065637588 -0.0065637588 2.6719852e-07 -1.877782e-06 5.1951151e-06 -2.5157376e-06 -0.0065637588 0 4077400 -0.0065637623 -0.0065637623 2.6997579e-07 -1.8203976e-06 5.0491954e-06 -2.4188704e-06 -0.0065637623 0 4077500 -0.0065637656 -0.0065637656 2.7204879e-07 -1.7651274e-06 4.907949e-06 -2.3266752e-06 -0.0065637656 0 4077600 -0.0065637688 -0.0065637688 2.7348031e-07 -1.7118803e-06 4.7712126e-06 -2.2388914e-06 -0.0065637688 0 4077700 -0.0065637718 -0.0065637718 2.7432837e-07 -1.6605697e-06 4.6388292e-06 -2.1552744e-06 -0.0065637718 0 4077800 -0.0065637746 -0.0065637746 2.7464654e-07 -1.6111133e-06 4.5106474e-06 -2.0755945e-06 -0.0065637746 0 4077900 -0.0065637773 -0.0065637773 2.7448426e-07 -1.5634327e-06 4.3865215e-06 -1.999636e-06 -0.0065637773 0 4078000 -0.0065637799 -0.0065637799 2.7388716e-07 -1.5174535e-06 4.2663114e-06 -1.9271963e-06 -0.0065637799 0 4078100 -0.0065637824 -0.0065637824 2.7289732e-07 -1.473105e-06 4.149882e-06 -1.8580851e-06 -0.0065637824 0 4078200 -0.0065637847 -0.0065637847 2.7155355e-07 -1.4303196e-06 4.0371035e-06 -1.7921232e-06 -0.0065637847 0 4078300 -0.0065637869 -0.0065637869 2.6989159e-07 -1.3890331e-06 3.9278505e-06 -1.7291426e-06 -0.0065637869 0 4078400 -0.0065637891 -0.0065637891 2.6794443e-07 -1.3491844e-06 3.8220026e-06 -1.6689849e-06 -0.0065637891 0 4078500 -0.0065637911 -0.0065637911 2.6574238e-07 -1.3107151e-06 3.7194435e-06 -1.6115013e-06 -0.0065637911 0 4078600 -0.006563793 -0.006563793 2.6331339e-07 -1.2735696e-06 3.6200613e-06 -1.5565515e-06 -0.006563793 0 4078700 -0.0065637949 -0.0065637949 2.6068314e-07 -1.237695e-06 3.5237483e-06 -1.5040039e-06 -0.0065637949 0 4078800 -0.0065637967 -0.0065637967 2.5787523e-07 -1.2030407e-06 3.4304005e-06 -1.4537341e-06 -0.0065637967 0 4078900 -0.0065637984 -0.0065637984 2.5491138e-07 -1.1695585e-06 3.3399178e-06 -1.4056252e-06 -0.0065637984 0 4079000 -0.0065638 -0.0065638 2.5181151e-07 -1.1372022e-06 3.2522037e-06 -1.359567e-06 -0.0065638 0 4079100 -0.0065638015 -0.0065638015 2.485939e-07 -1.105928e-06 3.1671652e-06 -1.3154555e-06 -0.0065638015 0 4079200 -0.006563803 -0.006563803 2.452753e-07 -1.0756939e-06 3.0847127e-06 -1.2731929e-06 -0.006563803 0 4079300 -0.0065638045 -0.0065638045 2.4187106e-07 -1.0464596e-06 3.0047596e-06 -1.2326868e-06 -0.0065638045 0 4079400 -0.0065638058 -0.0065638058 2.3839523e-07 -1.018187e-06 2.9272226e-06 -1.1938499e-06 -0.0065638058 0 4079500 -0.0065638071 -0.0065638071 2.3486068e-07 -9.9083922e-07 2.8520215e-06 -1.1566002e-06 -0.0065638071 0 4079600 -0.0065638084 -0.0065638084 2.312791e-07 -9.6438132e-07 2.7790786e-06 -1.1208599e-06 -0.0065638084 0 4079700 -0.0065638096 -0.0065638096 2.2766123e-07 -9.3877973e-07 2.7083192e-06 -1.0865558e-06 -0.0065638096 0 4079800 -0.0065638108 -0.0065638108 2.240168e-07 -9.1400237e-07 2.6396713e-06 -1.0536185e-06 -0.0065638108 0 4079900 -0.0065638119 -0.0065638119 2.2035469e-07 -8.9001851e-07 2.5730652e-06 -1.0219827e-06 -0.0065638119 0 4080000 -0.006563813 -0.006563813 2.1668295e-07 -8.6679876e-07 2.508434e-06 -9.915864e-07 -0.006563813 0 4080100 -0.006563814 -0.006563814 2.1300892e-07 -8.4431494e-07 2.4457129e-06 -9.623712e-07 -0.006563814 0 4080200 -0.006563815 -0.006563815 2.093392e-07 -8.2254009e-07 2.3848394e-06 -9.3428176e-07 -0.006563815 0 4080300 -0.006563816 -0.006563816 2.0567977e-07 -8.0144836e-07 2.3257534e-06 -9.0726571e-07 -0.006563816 0 4080400 -0.0065638169 -0.0065638169 2.0203603e-07 -7.8101497e-07 2.2683966e-06 -8.8127351e-07 -0.0065638169 0 4080500 -0.0065638178 -0.0065638178 1.9841284e-07 -7.6121616e-07 2.2127129e-06 -8.5625822e-07 -0.0065638178 0 4080600 -0.0065638187 -0.0065638187 1.9481453e-07 -7.4202917e-07 2.1586482e-06 -8.3217542e-07 -0.0065638187 0 4080700 -0.0065638195 -0.0065638195 1.91245e-07 -7.2343215e-07 2.1061502e-06 -8.08983e-07 -0.0065638195 0 4080800 -0.0065638203 -0.0065638203 1.8770773e-07 -7.0540413e-07 2.0551684e-06 -7.8664105e-07 -0.0065638203 0 4080900 -0.0065638211 -0.0065638211 1.8420579e-07 -6.87925e-07 2.0056541e-06 -7.651117e-07 -0.0065638211 0 4081000 -0.0065638219 -0.0065638219 1.8074189e-07 -6.7097546e-07 1.9575603e-06 -7.4435912e-07 -0.0065638219 0 4081100 -0.0065638226 -0.0065638226 1.7731842e-07 -6.5453698e-07 1.9108415e-06 -7.2434922e-07 -0.0065638226 0 4081200 -0.0065638233 -0.0065638233 1.7393748e-07 -6.3859174e-07 1.8654539e-06 -7.0504969e-07 -0.0065638233 0 4081300 -0.006563824 -0.006563824 1.7060088e-07 -6.2312264e-07 1.8213551e-06 -6.8642984e-07 -0.006563824 0 4081400 -0.0065638247 -0.0065638247 1.6731015e-07 -6.0811328e-07 1.7785043e-06 -6.6846055e-07 -0.0065638247 0 4081500 -0.0065638253 -0.0065638253 1.6406664e-07 -5.9354784e-07 1.7368619e-06 -6.5111414e-07 -0.0065638253 0 4081600 -0.0065638259 -0.0065638259 1.6087143e-07 -5.7941117e-07 1.6963897e-06 -6.3436426e-07 -0.0065638259 0 4081700 -0.0065638266 -0.0065638266 1.5772546e-07 -5.6568868e-07 1.657051e-06 -6.1818595e-07 -0.0065638266 0 4081800 -0.0065638271 -0.0065638271 1.5462945e-07 -5.5236633e-07 1.61881e-06 -6.0255537e-07 -0.0065638271 0 4081900 -0.0065638277 -0.0065638277 1.5158397e-07 -5.3943063e-07 1.5816325e-06 -5.8744992e-07 -0.0065638277 0 4082000 -0.0065638283 -0.0065638283 1.4858945e-07 -5.2686861e-07 1.545485e-06 -5.7284805e-07 -0.0065638283 0 4082100 -0.0065638288 -0.0065638288 1.4564618e-07 -5.1466778e-07 1.5103356e-06 -5.5872925e-07 -0.0065638288 0 4082200 -0.0065638293 -0.0065638293 1.4275431e-07 -5.0281614e-07 1.4761531e-06 -5.4507402e-07 -0.0065638293 0 4082300 -0.0065638298 -0.0065638298 1.3991392e-07 -4.9130209e-07 1.4429076e-06 -5.3186374e-07 -0.0065638298 0 4082400 -0.0065638303 -0.0065638303 1.3712496e-07 -4.8011451e-07 1.4105701e-06 -5.1908067e-07 -0.0065638303 0 4082500 -0.0065638308 -0.0065638308 1.3438728e-07 -4.6924268e-07 1.3791125e-06 -5.0670794e-07 -0.0065638308 0 4082600 -0.0065638313 -0.0065638313 1.3170066e-07 -4.5867629e-07 1.3485077e-06 -4.9472944e-07 -0.0065638313 0 4082700 -0.0065638318 -0.0065638318 1.2906483e-07 -4.4840537e-07 1.3187297e-06 -4.8312979e-07 -0.0065638318 0 4082800 -0.0065638322 -0.0065638322 1.2647943e-07 -4.3842033e-07 1.2897529e-06 -4.7189432e-07 -0.0065638322 0 4082900 -0.0065638326 -0.0065638326 1.2394401e-07 -4.2871197e-07 1.261553e-06 -4.6100904e-07 -0.0065638326 0 4083000 -0.0065638331 -0.0065638331 1.2145815e-07 -4.1927136e-07 1.2341064e-06 -4.5046057e-07 -0.0065638331 0 4083100 -0.0065638335 -0.0065638335 1.190213e-07 -4.1008994e-07 1.20739e-06 -4.4023617e-07 -0.0065638335 0 4083200 -0.0065638339 -0.0065638339 1.1663292e-07 -4.0115944e-07 1.1813818e-06 -4.3032364e-07 -0.0065638339 0 4083300 -0.0065638343 -0.0065638343 1.142924e-07 -3.9247187e-07 1.1560604e-06 -4.2071132e-07 -0.0065638343 0 4083400 -0.0065638347 -0.0065638347 1.1199913e-07 -3.8401956e-07 1.131405e-06 -4.1138805e-07 -0.0065638347 0 4083500 -0.0065638351 -0.0065638351 1.0975245e-07 -3.7579509e-07 1.1073957e-06 -4.0234321e-07 -0.0065638351 0 4083600 -0.0065638354 -0.0065638354 1.0755169e-07 -3.677913e-07 1.084013e-06 -3.935666e-07 -0.0065638354 0 4083700 -0.0065638358 -0.0065638358 1.0539616e-07 -3.6000129e-07 1.0612382e-06 -3.8504844e-07 -0.0065638358 0 4083800 -0.0065638361 -0.0065638361 1.0328513e-07 -3.5241841e-07 1.0390532e-06 -3.7677943e-07 -0.0065638361 0 4083900 -0.0065638365 -0.0065638365 1.0121789e-07 -3.4503621e-07 1.0174405e-06 -3.6875061e-07 -0.0065638365 0 4084000 -0.0065638368 -0.0065638368 9.9193691e-08 -3.3784851e-07 9.9638302e-07 -3.6095344e-07 -0.0065638368 0 4084100 -0.0065638372 -0.0065638372 9.7211804e-08 -3.308493e-07 9.7586441e-07 -3.533797e-07 -0.0065638372 0 4084200 -0.0065638375 -0.0065638375 9.5271469e-08 -3.240328e-07 9.5586874e-07 -3.4602153e-07 -0.0065638375 0 4084300 -0.0065638378 -0.0065638378 9.337192e-08 -3.1739344e-07 9.3638062e-07 -3.3887142e-07 -0.0065638378 0 4084400 -0.0065638381 -0.0065638381 9.1512412e-08 -3.1092581e-07 9.1738519e-07 -3.3192213e-07 -0.0065638381 0 4084500 -0.0065638384 -0.0065638384 8.9692181e-08 -3.0462472e-07 8.9886802e-07 -3.2516676e-07 -0.0065638384 0 4084600 -0.0065638387 -0.0065638387 8.791047e-08 -2.9848511e-07 8.8081515e-07 -3.1859862e-07 -0.0065638387 0 4084700 -0.006563839 -0.006563839 8.616653e-08 -2.9250215e-07 8.632131e-07 -3.1221137e-07 -0.006563839 0 4084800 -0.0065638393 -0.0065638393 8.445959e-08 -2.8667112e-07 8.4604876e-07 -3.0599887e-07 -0.0065638393 0 4084900 -0.0065638396 -0.0065638396 8.2788924e-08 -2.8098748e-07 8.2930951e-07 -2.9995525e-07 -0.0065638396 0 4085000 -0.0065638399 -0.0065638399 8.115377e-08 -2.7544686e-07 8.1298305e-07 -2.9407488e-07 -0.0065638399 0 4085100 -0.0065638401 -0.0065638401 7.9553408e-08 -2.7004499e-07 7.9705754e-07 -2.8835232e-07 -0.0065638401 0 4085200 -0.0065638404 -0.0065638404 7.79871e-08 -2.6477779e-07 7.8152147e-07 -2.8278237e-07 -0.0065638404 0 4085300 -0.0065638407 -0.0065638407 7.6454132e-08 -2.596413e-07 7.6636371e-07 -2.7736002e-07 -0.0065638407 0 4085400 -0.0065638409 -0.0065638409 7.4953782e-08 -2.5463167e-07 7.5157346e-07 -2.7208045e-07 -0.0065638409 0 4085500 -0.0065638412 -0.0065638412 7.3485354e-08 -2.497452e-07 7.371403e-07 -2.6693904e-07 -0.0065638412 0 4085600 -0.0065638414 -0.0065638414 7.2048154e-08 -2.4497829e-07 7.230541e-07 -2.6193134e-07 -0.0065638414 0 4085700 -0.0065638417 -0.0065638417 7.0641504e-08 -2.4032749e-07 7.0930506e-07 -2.5705306e-07 -0.0065638417 0 4085800 -0.0065638419 -0.0065638419 6.9264718e-08 -2.3578943e-07 6.9588368e-07 -2.5230009e-07 -0.0065638419 0 4085900 -0.0065638422 -0.0065638422 6.7917141e-08 -2.3136088e-07 6.8278075e-07 -2.4766844e-07 -0.0065638422 0 4086000 -0.0065638424 -0.0065638424 6.6598128e-08 -2.2703868e-07 6.6998737e-07 -2.4315431e-07 -0.0065638424 0 4086100 -0.0065638426 -0.0065638426 6.5307026e-08 -2.228198e-07 6.574949e-07 -2.3875402e-07 -0.0065638426 0 4086200 -0.0065638429 -0.0065638429 6.4043219e-08 -2.1870128e-07 6.4529496e-07 -2.3446402e-07 -0.0065638429 0 4086300 -0.0065638431 -0.0065638431 6.2806082e-08 -2.1468029e-07 6.3337944e-07 -2.302809e-07 -0.0065638431 0 4086347 -0.0065638432 -0.0065638432 6.2233665e-08 -2.1282333e-07 6.2787515e-07 -2.2835082e-07 -0.0065638432 0 Loop time of 44.0157 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656370774979 -0.00656384317528 -0.00656384317747 Force two-norm initial, final = 3.4524e-05 1.48193e-06 Force max component initial, final = 3.33762e-05 2.57362e-07 Final line search alpha, max atom move = 1 2.57362e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.412 | 39.412 | 39.412 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1071 | 1.1071 | 1.1071 | 0.0 | 2.52 Output | 0.0035088 | 0.0035088 | 0.0035088 | 0.0 | 0.01 Modify | 0.051611 | 0.051611 | 0.051611 | 0.0 | 0.12 Other | | 3.441 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4086347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4086347 -0.0065596952 -0.0065596952 0.0054938947 -0.0003707031 -0.00073930904 0.017591696 -0.0065596952 0 4086400 -0.0065597143 -0.0065597143 3.3330503e-06 -0.00010553876 -8.5961649e-05 0.00020149956 -0.0065597143 0 4086500 -0.0065597258 -0.0065597258 3.1688473e-07 -2.1846436e-06 1.0129788e-05 -6.9944907e-06 -0.0065597258 0 4086600 -0.0065597367 -0.0065597367 3.4227919e-07 -2.0347004e-06 9.8493424e-06 -6.7878045e-06 -0.0065597367 0 4086700 -0.006559747 -0.006559747 3.6487958e-07 -1.9612439e-06 9.5576617e-06 -6.5017791e-06 -0.006559747 0 4086800 -0.0065597567 -0.0065597567 3.8469483e-07 -1.8912378e-06 9.2761637e-06 -6.2308414e-06 -0.0065597567 0 4086900 -0.006559766 -0.006559766 4.0196113e-07 -1.8244013e-06 9.0044045e-06 -5.9741199e-06 -0.006559766 0 4087000 -0.0065597747 -0.0065597747 4.1689627e-07 -1.7605636e-06 8.7420096e-06 -5.7307572e-06 -0.0065597747 0 4087100 -0.006559783 -0.006559783 4.2970108e-07 -1.6995647e-06 8.4886208e-06 -5.4999528e-06 -0.006559783 0 4087200 -0.0065597909 -0.0065597909 4.405606e-07 -1.6412544e-06 8.2438946e-06 -5.2809584e-06 -0.0065597909 0 4087300 -0.0065597983 -0.0065597983 4.4964536e-07 -1.5854915e-06 8.0075024e-06 -5.0730749e-06 -0.0065597983 0 4087400 -0.0065598054 -0.0065598054 4.5711247e-07 -1.5321432e-06 7.7791291e-06 -4.8756485e-06 -0.0065598054 0 4087500 -0.0065598122 -0.0065598122 4.6310665e-07 -1.4810848e-06 7.5584726e-06 -4.6880679e-06 -0.0065598122 0 4087600 -0.0065598186 -0.0065598186 4.6776116e-07 -1.432199e-06 7.3452436e-06 -4.5097612e-06 -0.0065598186 0 4087700 -0.0065598247 -0.0065598247 4.7119871e-07 -1.3853751e-06 7.1391644e-06 -4.3401931e-06 -0.0065598247 0 4087800 -0.0065598305 -0.0065598305 4.7353225e-07 -1.3405094e-06 6.9399688e-06 -4.1788627e-06 -0.0065598305 0 4087900 -0.006559836 -0.006559836 4.7486572e-07 -1.2975036e-06 6.7474016e-06 -4.0253008e-06 -0.006559836 0 4088000 -0.0065598413 -0.0065598413 4.7529473e-07 -1.2562657e-06 6.5612176e-06 -3.8790678e-06 -0.0065598413 0 4088100 -0.0065598463 -0.0065598463 4.7490723e-07 -1.2167084e-06 6.3811819e-06 -3.7397518e-06 -0.0065598463 0 4088200 -0.0065598511 -0.0065598511 4.7378406e-07 -1.1787497e-06 6.2070688e-06 -3.6069669e-06 -0.0065598511 0 4088300 -0.0065598557 -0.0065598557 4.7199951e-07 -1.1423122e-06 6.0386617e-06 -3.480351e-06 -0.0065598557 0 4088400 -0.00655986 -0.00655986 4.6962183e-07 -1.1073227e-06 5.8757527e-06 -3.3595645e-06 -0.00655986 0 4088500 -0.0065598642 -0.0065598642 4.6671369e-07 -1.0737122e-06 5.7181421e-06 -3.2442888e-06 -0.0065598642 0 4088600 -0.0065598682 -0.0065598682 4.6333261e-07 -1.0414154e-06 5.565638e-06 -3.1342248e-06 -0.0065598682 0 4088700 -0.006559872 -0.006559872 4.5953135e-07 -1.0103708e-06 5.4180564e-06 -3.0290915e-06 -0.006559872 0 4088800 -0.0065598757 -0.0065598757 4.5535828e-07 -9.8051998e-07 5.2752202e-06 -2.9286253e-06 -0.0065598757 0 4088900 -0.0065598792 -0.0065598792 4.5085774e-07 -9.5180783e-07 5.1369593e-06 -2.8325782e-06 -0.0065598792 0 4089000 -0.0065598825 -0.0065598825 4.4607031e-07 -9.2418216e-07 5.0031103e-06 -2.7407172e-06 -0.0065598825 0 4089100 -0.0065598858 -0.0065598858 4.4103313e-07 -8.9759359e-07 4.8735161e-06 -2.6528231e-06 -0.0065598858 0 4089200 -0.0065598889 -0.0065598889 4.3578017e-07 -8.719953e-07 4.7480257e-06 -2.5686899e-06 -0.0065598889 0 4089300 -0.0065598918 -0.0065598918 4.3034245e-07 -8.4734298e-07 4.6264939e-06 -2.4881236e-06 -0.0065598918 0 4089400 -0.0065598947 -0.0065598947 4.2474832e-07 -8.235946e-07 4.5087812e-06 -2.4109417e-06 -0.0065598947 0 4089500 -0.0065598974 -0.0065598974 4.190236e-07 -8.0071033e-07 4.3947533e-06 -2.3369721e-06 -0.0065598974 0 4089600 -0.0065599001 -0.0065599001 4.1319184e-07 -7.7865234e-07 4.284281e-06 -2.2660531e-06 -0.0065599001 0 4089700 -0.0065599026 -0.0065599026 4.0727446e-07 -7.573848e-07 4.1772401e-06 -2.1980319e-06 -0.0065599026 0 4089800 -0.0065599051 -0.0065599051 4.0129093e-07 -7.3687362e-07 4.0735112e-06 -2.1327648e-06 -0.0065599051 0 4089900 -0.0065599074 -0.0065599074 3.9525896e-07 -7.1708647e-07 3.9729792e-06 -2.0701159e-06 -0.0065599074 0 4090000 -0.0065599097 -0.0065599097 3.8919452e-07 -6.9799265e-07 3.8755335e-06 -2.0099573e-06 -0.0065599097 0 4090100 -0.0065599119 -0.0065599119 3.8311217e-07 -6.7956289e-07 3.7810676e-06 -1.9521682e-06 -0.0065599119 0 4090200 -0.006559914 -0.006559914 3.7702498e-07 -6.6176949e-07 3.689479e-06 -1.8966346e-06 -0.006559914 0 4090300 -0.0065599161 -0.0065599161 3.7094478e-07 -6.4458598e-07 3.6006691e-06 -1.8432487e-06 -0.0065599161 0 4090400 -0.006559918 -0.006559918 3.6488221e-07 -6.2798725e-07 3.5145427e-06 -1.7919089e-06 -0.006559918 0 4090500 -0.00655992 -0.00655992 3.588468e-07 -6.1194936e-07 3.4310085e-06 -1.7425188e-06 -0.00655992 0 4090600 -0.0065599218 -0.0065599218 3.5284712e-07 -5.9644953e-07 3.3499784e-06 -1.6949875e-06 -0.0065599218 0 4090700 -0.0065599236 -0.0065599236 3.4689078e-07 -5.8146607e-07 3.2713675e-06 -1.6492291e-06 -0.0065599236 0 4090800 -0.0065599253 -0.0065599253 3.4098457e-07 -5.6697828e-07 3.1950941e-06 -1.6051621e-06 -0.0065599253 0 4090900 -0.006559927 -0.006559927 3.351345e-07 -5.5296646e-07 3.1210795e-06 -1.5627096e-06 -0.006559927 0 4091000 -0.0065599286 -0.0065599286 3.293459e-07 -5.3941179e-07 3.0492479e-06 -1.5217984e-06 -0.0065599286 0 4091100 -0.0065599302 -0.0065599302 3.236234e-07 -5.2629635e-07 2.9795262e-06 -1.4823596e-06 -0.0065599302 0 4091200 -0.0065599317 -0.0065599317 3.1797108e-07 -5.1360302e-07 2.9118439e-06 -1.4443277e-06 -0.0065599317 0 4091300 -0.0065599332 -0.0065599332 3.1239245e-07 -5.0131548e-07 2.8461333e-06 -1.4076405e-06 -0.0065599332 0 4091400 -0.0065599346 -0.0065599346 3.0689055e-07 -4.894181e-07 2.7823289e-06 -1.3722392e-06 -0.0065599346 0 4091500 -0.006559936 -0.006559936 3.0146794e-07 -4.77896e-07 2.7203677e-06 -1.3380679e-06 -0.006559936 0 4091600 -0.0065599374 -0.0065599374 2.961268e-07 -4.6673493e-07 2.660189e-06 -1.3050737e-06 -0.0065599374 0 4091700 -0.0065599387 -0.0065599387 2.9086888e-07 -4.559213e-07 2.6017341e-06 -1.2732061e-06 -0.0065599387 0 4091800 -0.00655994 -0.00655994 2.8569564e-07 -4.4544208e-07 2.5449465e-06 -1.2424175e-06 -0.00655994 0 4091900 -0.0065599413 -0.0065599413 2.8060821e-07 -4.3528483e-07 2.4897718e-06 -1.2126623e-06 -0.0065599413 0 4092000 -0.0065599425 -0.0065599425 2.7560741e-07 -4.2543765e-07 2.4361574e-06 -1.1838975e-06 -0.0065599425 0 4092100 -0.0065599437 -0.0065599437 2.7069386e-07 -4.1588915e-07 2.3840527e-06 -1.156082e-06 -0.0065599437 0 4092200 -0.0065599448 -0.0065599448 2.6586789e-07 -4.0662839e-07 2.3334089e-06 -1.1291768e-06 -0.0065599448 0 4092300 -0.0065599459 -0.0065599459 2.6112965e-07 -3.9764496e-07 2.2841786e-06 -1.1031447e-06 -0.0065599459 0 4092400 -0.006559947 -0.006559947 2.564791e-07 -3.8892885e-07 2.2363166e-06 -1.0779504e-06 -0.006559947 0 4092500 -0.0065599481 -0.0065599481 2.5191603e-07 -3.8047046e-07 2.1897788e-06 -1.0535603e-06 -0.0065599481 0 4092600 -0.0065599491 -0.0065599491 2.4744006e-07 -3.7226061e-07 2.144523e-06 -1.0299422e-06 -0.0065599491 0 4092700 -0.0065599501 -0.0065599501 2.4305067e-07 -3.6429051e-07 2.1005082e-06 -1.0070657e-06 -0.0065599501 0 4092800 -0.0065599511 -0.0065599511 2.3874727e-07 -3.5655169e-07 2.0576951e-06 -9.8490157e-07 -0.0065599511 0 4092900 -0.0065599521 -0.0065599521 2.3452909e-07 -3.4903607e-07 2.0160455e-06 -9.6342216e-07 -0.0065599521 0 4093000 -0.006559953 -0.006559953 2.303953e-07 -3.4173586e-07 1.9755227e-06 -9.4260094e-07 -0.006559953 0 4093100 -0.006559954 -0.006559954 2.26345e-07 -3.3464362e-07 1.9360913e-06 -9.2241266e-07 -0.006559954 0 4093200 -0.0065599549 -0.0065599549 2.2237719e-07 -3.2775218e-07 1.8977169e-06 -9.028332e-07 -0.0065599549 0 4093300 -0.0065599558 -0.0065599558 2.1849079e-07 -3.2105466e-07 1.8603666e-06 -8.8383955e-07 -0.0065599558 0 4093400 -0.0065599566 -0.0065599566 2.146847e-07 -3.1454448e-07 1.8240083e-06 -8.6540972e-07 -0.0065599566 0 4093500 -0.0065599575 -0.0065599575 2.1095776e-07 -3.0821528e-07 1.7886113e-06 -8.4752271e-07 -0.0065599575 0 4093600 -0.0065599583 -0.0065599583 2.0730875e-07 -3.0206096e-07 1.7541457e-06 -8.3015843e-07 -0.0065599583 0 4093700 -0.0065599591 -0.0065599591 2.0373644e-07 -2.960757e-07 1.7205827e-06 -8.1329771e-07 -0.0065599591 0 4093800 -0.0065599599 -0.0065599599 2.0023954e-07 -2.9025384e-07 1.6878946e-06 -7.9692217e-07 -0.0065599599 0 4093900 -0.0065599606 -0.0065599606 1.9681679e-07 -2.8458997e-07 1.6560546e-06 -7.8101426e-07 -0.0065599606 0 4094000 -0.0065599614 -0.0065599614 1.9346685e-07 -2.7907889e-07 1.6250366e-06 -7.6555718e-07 -0.0065599614 0 4094100 -0.0065599621 -0.0065599621 1.901884e-07 -2.7371558e-07 1.5948156e-06 -7.5053484e-07 -0.0065599621 0 4094200 -0.0065599629 -0.0065599629 1.8698012e-07 -2.6849525e-07 1.5653674e-06 -7.3593182e-07 -0.0065599629 0 4094300 -0.0065599636 -0.0065599636 1.8384065e-07 -2.6341323e-07 1.5366686e-06 -7.217334e-07 -0.0065599636 0 4094400 -0.0065599643 -0.0065599643 1.8076866e-07 -2.5846508e-07 1.5086965e-06 -7.0792544e-07 -0.0065599643 0 4094500 -0.006559965 -0.006559965 1.7776279e-07 -2.5364649e-07 1.4814292e-06 -6.9449438e-07 -0.006559965 0 4094600 -0.0065599656 -0.0065599656 1.7482172e-07 -2.4895333e-07 1.4548457e-06 -6.8142723e-07 -0.0065599656 0 4094700 -0.0065599663 -0.0065599663 1.7194411e-07 -2.4438161e-07 1.4289255e-06 -6.6871154e-07 -0.0065599663 0 4094800 -0.0065599669 -0.0065599669 1.6912863e-07 -2.3992748e-07 1.4036488e-06 -6.5633538e-07 -0.0065599669 0 4094900 -0.0065599676 -0.0065599676 1.6637397e-07 -2.3558726e-07 1.3789964e-06 -6.4428726e-07 -0.0065599676 0 4095000 -0.0065599682 -0.0065599682 1.6367882e-07 -2.3135738e-07 1.35495e-06 -6.325562e-07 -0.0065599682 0 4095100 -0.0065599688 -0.0065599688 1.6104189e-07 -2.2723439e-07 1.3314917e-06 -6.2113163e-07 -0.0065599688 0 4095200 -0.0065599694 -0.0065599694 1.5846189e-07 -2.2321499e-07 1.3086041e-06 -6.100034e-07 -0.0065599694 0 4095300 -0.00655997 -0.00655997 1.5593759e-07 -2.1929597e-07 1.2862705e-06 -5.9916178e-07 -0.00655997 0 4095400 -0.0065599706 -0.0065599706 1.5346772e-07 -2.1547427e-07 1.2644748e-06 -5.885974e-07 -0.0065599706 0 4095500 -0.0065599711 -0.0065599711 1.5105107e-07 -2.1174691e-07 1.2432014e-06 -5.7830128e-07 -0.0065599711 0 4095600 -0.0065599717 -0.0065599717 1.4868641e-07 -2.0811101e-07 1.222435e-06 -5.6826475e-07 -0.0065599717 0 4095700 -0.0065599722 -0.0065599722 1.4637257e-07 -2.0456381e-07 1.202161e-06 -5.5847951e-07 -0.0065599722 0 4095800 -0.0065599728 -0.0065599728 1.4410837e-07 -2.0110265e-07 1.1823653e-06 -5.4893756e-07 -0.0065599728 0 4095900 -0.0065599733 -0.0065599733 1.4189267e-07 -1.9772494e-07 1.1630342e-06 -5.3963119e-07 -0.0065599733 0 4096000 -0.0065599738 -0.0065599738 1.3972434e-07 -1.944282e-07 1.1441542e-06 -5.30553e-07 -0.0065599738 0 4096100 -0.0065599743 -0.0065599743 1.3760226e-07 -1.9121003e-07 1.1257127e-06 -5.2169588e-07 -0.0065599743 0 4096200 -0.0065599748 -0.0065599748 1.3552537e-07 -1.8806809e-07 1.1076971e-06 -5.1305295e-07 -0.0065599748 0 4096300 -0.0065599753 -0.0065599753 1.3349256e-07 -1.8500015e-07 1.0900955e-06 -5.0461763e-07 -0.0065599753 0 4096347 -0.0065599755 -0.0065599755 1.3255209e-07 -1.8358316e-07 1.0819623e-06 -5.0072291e-07 -0.0065599755 0 Loop time of 44.9464 on 1 procs for 10000 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655969518392 -0.00655997553692 -0.00655997554177 Force two-norm initial, final = 4.78173e-05 2.20314e-06 Force max component initial, final = 4.64488e-05 5.48935e-07 Final line search alpha, max atom move = 1 5.48935e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.415 | 40.415 | 40.415 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0311 | 1.0311 | 1.0311 | 0.0 | 2.29 Output | 0.0033844 | 0.0033844 | 0.0033844 | 0.0 | 0.01 Modify | 0.047778 | 0.047778 | 0.047778 | 0.0 | 0.11 Other | | 3.449 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4096347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4096347 -0.0065551285 -0.0065551285 0.0064650788 -0.0013306907 -0.00019887453 0.020924802 -0.0065551285 0 4096400 -0.0065551559 -0.0065551559 4.2939871e-06 -0.0001543201 -6.8018599e-05 0.00023522066 -0.0065551559 0 4096500 -0.0065551728 -0.0065551728 5.6944879e-07 -2.7622328e-07 1.268971e-05 -1.0705141e-05 -0.0065551728 0 4096600 -0.0065551887 -0.0065551887 6.0088908e-07 -8.6566465e-08 1.2244683e-05 -1.035545e-05 -0.0065551887 0 4096700 -0.0065552038 -0.0065552038 6.2847036e-07 -6.8288852e-08 1.1872689e-05 -9.9189888e-06 -0.0065552038 0 4096800 -0.0065552181 -0.0065552181 6.5215475e-07 -5.1980851e-08 1.1514488e-05 -9.5060433e-06 -0.0065552181 0 4096900 -0.0065552317 -0.0065552317 6.7229241e-07 -3.7167585e-08 1.1169247e-05 -9.1152026e-06 -0.0065552317 0 4097000 -0.0065552446 -0.0065552446 6.8920519e-07 -2.3726771e-08 1.0836439e-05 -8.7450962e-06 -0.0065552446 0 4097100 -0.0065552568 -0.0065552568 7.0318853e-07 -1.1546627e-08 1.051556e-05 -8.3944474e-06 -0.0065552568 0 4097200 -0.0065552683 -0.0065552683 7.1451354e-07 -5.2420814e-10 1.0206131e-05 -8.0620658e-06 -0.0065552683 0 4097300 -0.0065552793 -0.0065552793 7.2342901e-07 9.4352583e-09 9.9076935e-06 -7.7468417e-06 -0.0065552793 0 4097400 -0.0065552898 -0.0065552898 7.3016318e-07 1.8419039e-08 9.6198103e-06 -7.4477398e-06 -0.0065552898 0 4097500 -0.0065552998 -0.0065552998 7.3492535e-07 2.6507505e-08 9.3420627e-06 -7.1637941e-06 -0.0065552998 0 4097600 -0.0065553092 -0.0065553092 7.3790748e-07 3.3774672e-08 9.0740506e-06 -6.8941028e-06 -0.0065553092 0 4097700 -0.0065553183 -0.0065553183 7.3928546e-07 4.0288653e-08 8.8153913e-06 -6.6378236e-06 -0.0065553183 0 4097800 -0.0065553269 -0.0065553269 7.3922054e-07 4.6112224e-08 8.5657191e-06 -6.3941697e-06 -0.0065553269 0 4097900 -0.0065553351 -0.0065553351 7.3786037e-07 5.1303149e-08 8.3246838e-06 -6.1624058e-06 -0.0065553351 0 4098000 -0.0065553429 -0.0065553429 7.353402e-07 5.5914619e-08 8.0919504e-06 -5.9418444e-06 -0.0065553429 0 4098100 -0.0065553504 -0.0065553504 7.3178378e-07 5.9995612e-08 7.8671981e-06 -5.7318423e-06 -0.0065553504 0 4098200 -0.0065553576 -0.0065553576 7.2730436e-07 6.3591211e-08 7.6501199e-06 -5.531798e-06 -0.0065553576 0 4098300 -0.0065553645 -0.0065553645 7.2200551e-07 6.674294e-08 7.4404218e-06 -5.3411482e-06 -0.0065553645 0 4098400 -0.006555371 -0.006555371 7.1598185e-07 6.9488987e-08 7.2378222e-06 -5.1593657e-06 -0.006555371 0 4098500 -0.0065553773 -0.0065553773 7.0931983e-07 7.186451e-08 7.0420512e-06 -4.9859562e-06 -0.0065553773 0 4098600 -0.0065553833 -0.0065553833 7.0209837e-07 7.3901874e-08 6.8528503e-06 -4.820457e-06 -0.0065553833 0 4098700 -0.0065553891 -0.0065553891 6.9438947e-07 7.5630833e-08 6.6699715e-06 -4.662434e-06 -0.0065553891 0 4098800 -0.0065553947 -0.0065553947 6.8625875e-07 7.7078791e-08 6.4931775e-06 -4.51148e-06 -0.0065553947 0 4098900 -0.0065554 -0.0065554 6.77766e-07 7.8270935e-08 6.3222404e-06 -4.3672133e-06 -0.0065554 0 4099000 -0.0065554052 -0.0065554052 6.6896561e-07 7.9230423e-08 6.1569418e-06 -4.2292754e-06 -0.0065554052 0 4099100 -0.0065554101 -0.0065554101 6.5990706e-07 7.9978559e-08 5.9970721e-06 -4.0973295e-06 -0.0065554101 0 4099200 -0.0065554148 -0.0065554148 6.5063526e-07 8.0534934e-08 5.8424305e-06 -3.9710597e-06 -0.0065554148 0 4099300 -0.0065554194 -0.0065554194 6.4119098e-07 8.0917536e-08 5.6928241e-06 -3.8501687e-06 -0.0065554194 0 4099400 -0.0065554238 -0.0065554238 6.3161117e-07 8.1142882e-08 5.5480678e-06 -3.7343772e-06 -0.0065554238 0 4099500 -0.0065554281 -0.0065554281 6.2192925e-07 8.1226187e-08 5.407984e-06 -3.6234225e-06 -0.0065554281 0 4099600 -0.0065554322 -0.0065554322 6.1217541e-07 8.1181367e-08 5.2724023e-06 -3.5170574e-06 -0.0065554322 0 4099700 -0.0065554362 -0.0065554362 6.0237693e-07 8.1021243e-08 5.1411589e-06 -3.4150494e-06 -0.0065554362 0 4099800 -0.00655544 -0.00655544 5.9255833e-07 8.0757545e-08 5.0140967e-06 -3.3171793e-06 -0.00655544 0 4099900 -0.0065554437 -0.0065554437 5.8274169e-07 8.0401059e-08 4.8910647e-06 -3.2232407e-06 -0.0065554437 0 4100000 -0.0065554473 -0.0065554473 5.7294676e-07 7.9961635e-08 4.7719179e-06 -3.1330392e-06 -0.0065554473 0 4100100 -0.0065554508 -0.0065554508 5.6319127e-07 7.9448352e-08 4.656517e-06 -3.0463915e-06 -0.0065554508 0 4100200 -0.0065554541 -0.0065554541 5.5349099e-07 7.8869488e-08 4.5447281e-06 -2.9631246e-06 -0.0065554541 0 4100300 -0.0065554574 -0.0065554574 5.4385997e-07 7.8232626e-08 4.4364227e-06 -2.8830754e-06 -0.0065554574 0 4100400 -0.0065554605 -0.0065554605 5.3431065e-07 7.7544727e-08 4.3314771e-06 -2.8060899e-06 -0.0065554605 0 4100500 -0.0065554636 -0.0065554636 5.2485403e-07 7.6812117e-08 4.2297726e-06 -2.7320226e-06 -0.0065554636 0 4100600 -0.0065554666 -0.0065554666 5.1549977e-07 7.6040616e-08 4.1311949e-06 -2.6607362e-06 -0.0065554666 0 4100700 -0.0065554695 -0.0065554695 5.0625628e-07 7.5235512e-08 4.0356341e-06 -2.5921008e-06 -0.0065554695 0 4100800 -0.0065554723 -0.0065554723 4.9713091e-07 7.4401644e-08 3.9429848e-06 -2.5259937e-06 -0.0065554723 0 4100900 -0.006555475 -0.006555475 4.8812996e-07 7.3543416e-08 3.8531452e-06 -2.4622988e-06 -0.006555475 0 4101000 -0.0065554777 -0.0065554777 4.7925884e-07 7.2664844e-08 3.7660178e-06 -2.4009062e-06 -0.0065554777 0 4101100 -0.0065554802 -0.0065554802 4.7052209e-07 7.1769555e-08 3.6815086e-06 -2.3417119e-06 -0.0065554802 0 4101200 -0.0065554828 -0.0065554828 4.6192352e-07 7.0860902e-08 3.5995271e-06 -2.2846175e-06 -0.0065554828 0 4101300 -0.0065554852 -0.0065554852 4.5346622e-07 6.994187e-08 3.5199864e-06 -2.2295296e-06 -0.0065554852 0 4101400 -0.0065554876 -0.0065554876 4.451527e-07 6.901521e-08 3.4428028e-06 -2.1763599e-06 -0.0065554876 0 4101500 -0.0065554899 -0.0065554899 4.3698482e-07 6.8083374e-08 3.3678956e-06 -2.1250245e-06 -0.0065554899 0 4101600 -0.0065554922 -0.0065554922 4.2896401e-07 6.7148603e-08 3.2951874e-06 -2.075444e-06 -0.0065554922 0 4101700 -0.0065554944 -0.0065554944 4.2109118e-07 6.6212907e-08 3.2246035e-06 -2.0275428e-06 -0.0065554944 0 4101800 -0.0065554966 -0.0065554966 4.1336687e-07 6.5278117e-08 3.1560719e-06 -1.9812494e-06 -0.0065554966 0 4101900 -0.0065554987 -0.0065554987 4.0579121e-07 6.4345856e-08 3.0895236e-06 -1.9364958e-06 -0.0065554987 0 4102000 -0.0065555007 -0.0065555007 3.9836398e-07 6.3417574e-08 3.0248918e-06 -1.8932174e-06 -0.0065555007 0 4102100 -0.0065555027 -0.0065555027 3.9108472e-07 6.2494591e-08 2.9621124e-06 -1.8513528e-06 -0.0065555027 0 4102200 -0.0065555047 -0.0065555047 3.8395263e-07 6.1578072e-08 2.9011235e-06 -1.8108436e-06 -0.0065555047 0 4102300 -0.0065555066 -0.0065555066 3.7696671e-07 6.0669035e-08 2.8418655e-06 -1.7716344e-06 -0.0065555066 0 4102400 -0.0065555085 -0.0065555085 3.7012574e-07 5.9768413e-08 2.7842811e-06 -1.7336723e-06 -0.0065555085 0 4102500 -0.0065555103 -0.0065555103 3.6342831e-07 5.8877015e-08 2.7283151e-06 -1.6969071e-06 -0.0065555103 0 4102600 -0.0065555121 -0.0065555121 3.5687285e-07 5.7995543e-08 2.673914e-06 -1.661291e-06 -0.0065555121 0 4102700 -0.0065555139 -0.0065555139 3.5045763e-07 5.7124599e-08 2.6210266e-06 -1.6267783e-06 -0.0065555139 0 4102800 -0.0065555156 -0.0065555156 3.441808e-07 5.6264738e-08 2.5696033e-06 -1.5933256e-06 -0.0065555156 0 4102900 -0.0065555173 -0.0065555173 3.3804042e-07 5.5416393e-08 2.5195965e-06 -1.5608916e-06 -0.0065555173 0 4103000 -0.006555519 -0.006555519 3.3203443e-07 5.4579973e-08 2.4709601e-06 -1.5294368e-06 -0.006555519 0 4103100 -0.0065555206 -0.0065555206 3.2616071e-07 5.37558e-08 2.4236498e-06 -1.4989235e-06 -0.0065555206 0 4103200 -0.0065555222 -0.0065555222 3.2041707e-07 5.2944124e-08 2.3776229e-06 -1.4693158e-06 -0.0065555222 0 4103300 -0.0065555237 -0.0065555237 3.1480124e-07 5.2145182e-08 2.3328381e-06 -1.4405795e-06 -0.0065555237 0 4103400 -0.0065555253 -0.0065555253 3.0931096e-07 5.1359122e-08 2.2892556e-06 -1.4126818e-06 -0.0065555253 0 4103500 -0.0065555268 -0.0065555268 3.0394388e-07 5.0586086e-08 2.246837e-06 -1.3855915e-06 -0.0065555268 0 4103600 -0.0065555282 -0.0065555282 2.9869766e-07 4.9826143e-08 2.2055454e-06 -1.3592786e-06 -0.0065555282 0 4103700 -0.0065555297 -0.0065555297 2.9356994e-07 4.9079366e-08 2.1653451e-06 -1.3337146e-06 -0.0065555297 0 4103800 -0.0065555311 -0.0065555311 2.8855832e-07 4.8345744e-08 2.1262015e-06 -1.3088723e-06 -0.0065555311 0 4103900 -0.0065555325 -0.0065555325 2.8366044e-07 4.7625293e-08 2.0880815e-06 -1.2847255e-06 -0.0065555325 0 4104000 -0.0065555339 -0.0065555339 2.7887391e-07 4.6917966e-08 2.0509529e-06 -1.2612491e-06 -0.0065555339 0 4104100 -0.0065555352 -0.0065555352 2.7419637e-07 4.6223718e-08 2.0147848e-06 -1.2384194e-06 -0.0065555352 0 4104200 -0.0065555365 -0.0065555365 2.6962544e-07 4.5542451e-08 1.9795474e-06 -1.2162135e-06 -0.0065555365 0 4104300 -0.0065555378 -0.0065555378 2.6515879e-07 4.4874084e-08 1.9452116e-06 -1.1946094e-06 -0.0065555378 0 4104400 -0.0065555391 -0.0065555391 2.6079408e-07 4.4218501e-08 1.9117498e-06 -1.173586e-06 -0.0065555391 0 4104500 -0.0065555404 -0.0065555404 2.5652903e-07 4.3575566e-08 1.8791349e-06 -1.1531234e-06 -0.0065555404 0 4104600 -0.0065555416 -0.0065555416 2.5236134e-07 4.2945156e-08 1.8473411e-06 -1.1332022e-06 -0.0065555416 0 4104700 -0.0065555428 -0.0065555428 2.4828877e-07 4.2327101e-08 1.8163432e-06 -1.1138039e-06 -0.0065555428 0 4104800 -0.006555544 -0.006555544 2.443091e-07 4.1721255e-08 1.7861169e-06 -1.0949109e-06 -0.006555544 0 4104900 -0.0065555452 -0.0065555452 2.4042015e-07 4.1127439e-08 1.756639e-06 -1.076506e-06 -0.0065555452 0 4105000 -0.0065555464 -0.0065555464 2.3661975e-07 4.0545494e-08 1.7278867e-06 -1.0585729e-06 -0.0065555464 0 4105100 -0.0065555475 -0.0065555475 2.3290579e-07 3.9975213e-08 1.6998383e-06 -1.0410961e-06 -0.0065555475 0 4105200 -0.0065555486 -0.0065555486 2.2927619e-07 3.9416426e-08 1.6724725e-06 -1.0240604e-06 -0.0065555486 0 4105300 -0.0065555497 -0.0065555497 2.257289e-07 3.8868932e-08 1.6457692e-06 -1.0074514e-06 -0.0065555497 0 4105400 -0.0065555508 -0.0065555508 2.2226192e-07 3.8332547e-08 1.6197084e-06 -9.9125516e-07 -0.0065555508 0 4105500 -0.0065555519 -0.0065555519 2.1887327e-07 3.7807089e-08 1.5942712e-06 -9.7545844e-07 -0.0065555519 0 4105600 -0.0065555529 -0.0065555529 2.1556103e-07 3.7292317e-08 1.5694391e-06 -9.6004834e-07 -0.0065555529 0 4105700 -0.006555554 -0.006555554 2.123233e-07 3.6788069e-08 1.5451944e-06 -9.4501257e-07 -0.006555554 0 4105800 -0.006555555 -0.006555555 2.0915821e-07 3.6294112e-08 1.5215198e-06 -9.3033928e-07 -0.006555555 0 4105900 -0.006555556 -0.006555556 2.06064e-07 3.5810291e-08 1.4983987e-06 -9.1601701e-07 -0.006555556 0 4106000 -0.006555557 -0.006555557 2.0303884e-07 3.5336345e-08 1.475815e-06 -9.0203484e-07 -0.006555557 0 4106100 -0.006555558 -0.006555558 2.0008103e-07 3.4872124e-08 1.4537532e-06 -8.8838221e-07 -0.006555558 0 4106200 -0.006555559 -0.006555559 1.9718885e-07 3.4417401e-08 1.4321981e-06 -8.7504892e-07 -0.006555559 0 4106300 -0.0065555599 -0.0065555599 1.9436066e-07 3.397199e-08 1.4111352e-06 -8.620252e-07 -0.0065555599 0 4106347 -0.0065555604 -0.0065555604 1.9305306e-07 3.376581e-08 1.4014017e-06 -8.5600829e-07 -0.0065555604 0 Loop time of 43.8 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655512848701 -0.00655556035181 -0.00655556036121 Force two-norm initial, final = 5.70075e-05 3.06694e-06 Force max component initial, final = 5.52688e-05 7.90911e-07 Final line search alpha, max atom move = 1 7.90911e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88376 | 0.88376 | 0.88376 | 0.0 | 2.02 Output | 0.0034666 | 0.0034666 | 0.0034666 | 0.0 | 0.01 Modify | 0.071885 | 0.071885 | 0.071885 | 0.0 | 0.16 Other | | 3.125 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4106347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4106347 -0.0065504619 -0.0065504619 0.0068766116 -0.0020223552 0.00019250339 0.022459687 -0.0065504619 0 4106400 -0.0065504939 -0.0065504939 5.0912896e-06 -0.00018029603 -5.1960395e-05 0.0002475303 -0.0065504939 0 4106500 -0.0065505139 -0.0065505139 9.6949168e-07 2.6235812e-06 1.3765194e-05 -1.34803e-05 -0.0065505139 0 4106600 -0.0065505328 -0.0065505328 9.94276e-07 2.7779556e-06 1.3228037e-05 -1.3023164e-05 -0.0065505328 0 4106700 -0.0065505507 -0.0065505507 1.0150144e-06 2.7062947e-06 1.2820358e-05 -1.248161e-05 -0.0065505507 0 4106800 -0.0065505677 -0.0065505677 1.0316203e-06 2.6359477e-06 1.2428321e-05 -1.1969408e-05 -0.0065505677 0 4106900 -0.0065505838 -0.0065505838 1.0444944e-06 2.5673939e-06 1.2050851e-05 -1.1484761e-05 -0.0065505838 0 4107000 -0.0065505991 -0.0065505991 1.0540038e-06 2.5006157e-06 1.1687337e-05 -1.1025941e-05 -0.0065505991 0 4107100 -0.0065506136 -0.0065506136 1.0604838e-06 2.4355914e-06 1.1337196e-05 -1.0591336e-05 -0.0065506136 0 4107200 -0.0065506275 -0.0065506275 1.0642409e-06 2.3722967e-06 1.0999876e-05 -1.017945e-05 -0.0065506275 0 4107300 -0.0065506406 -0.0065506406 1.065555e-06 2.3107049e-06 1.0674846e-05 -9.7888859e-06 -0.0065506406 0 4107400 -0.0065506531 -0.0065506531 1.064682e-06 2.2507877e-06 1.0361603e-05 -9.4183444e-06 -0.0065506531 0 4107500 -0.0065506651 -0.0065506651 1.0618553e-06 2.192515e-06 1.0059665e-05 -9.0666138e-06 -0.0065506651 0 4107600 -0.0065506765 -0.0065506765 1.0572878e-06 2.1358555e-06 9.768572e-06 -8.7325641e-06 -0.0065506765 0 4107700 -0.0065506874 -0.0065506874 1.051174e-06 2.0807768e-06 9.4878864e-06 -8.4151412e-06 -0.0065506874 0 4107800 -0.0065506978 -0.0065506978 1.0436909e-06 2.0272457e-06 9.2171886e-06 -8.1133615e-06 -0.0065506978 0 4107900 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9.2279506e-07 1.5694939e-06 6.979616e-06 -5.7807247e-06 -0.0065507807 0 4108900 -0.0065507874 -0.0065507874 9.0825615e-07 1.5307183e-06 6.7958735e-06 -5.6018234e-06 -0.0065507874 0 4109000 -0.0065507938 -0.0065507938 8.9355494e-07 1.4930813e-06 6.6183161e-06 -5.4307326e-06 -0.0065507938 0 4109100 -0.0065507999 -0.0065507999 8.78741e-07 1.4565507e-06 6.4467082e-06 -5.2670358e-06 -0.0065507999 0 4109200 -0.0065508059 -0.0065508059 8.6385889e-07 1.4210948e-06 6.2808237e-06 -5.1103419e-06 -0.0065508059 0 4109300 -0.0065508117 -0.0065508117 8.4894857e-07 1.3866829e-06 6.1204463e-06 -4.9602835e-06 -0.0065508117 0 4109400 -0.0065508172 -0.0065508172 8.3404584e-07 1.3532845e-06 5.9653684e-06 -4.8165154e-06 -0.0065508172 0 4109500 -0.0065508226 -0.0065508226 8.1918264e-07 1.3208699e-06 5.8153912e-06 -4.6787131e-06 -0.0065508226 0 4109600 -0.0065508279 -0.0065508279 8.0438746e-07 1.2894101e-06 5.6703238e-06 -4.5465715e-06 -0.0065508279 0 4109700 -0.0065508329 -0.0065508329 7.8968556e-07 1.2588767e-06 5.5299834e-06 -4.4198034e-06 -0.0065508329 0 4109800 -0.0065508378 -0.0065508378 7.7509932e-07 1.2292419e-06 5.3941946e-06 -4.2981386e-06 -0.0065508378 0 4109900 -0.0065508426 -0.0065508426 7.6064846e-07 1.2004787e-06 5.2627891e-06 -4.1813224e-06 -0.0065508426 0 4110000 -0.0065508472 -0.0065508472 7.4635031e-07 1.1725607e-06 5.1356053e-06 -4.0691151e-06 -0.0065508472 0 4110100 -0.0065508517 -0.0065508517 7.3221996e-07 1.1454622e-06 5.0124884e-06 -3.9612908e-06 -0.0065508517 0 4110200 -0.006550856 -0.006550856 7.1827053e-07 1.1191582e-06 4.8932896e-06 -3.8576362e-06 -0.006550856 0 4110300 -0.0065508603 -0.0065508603 7.0451332e-07 1.0936242e-06 4.7778662e-06 -3.7579505e-06 -0.0065508603 0 4110400 -0.0065508644 -0.0065508644 6.9095798e-07 1.0688366e-06 4.6660811e-06 -3.6620437e-06 -0.0065508644 0 4110500 -0.0065508684 -0.0065508684 6.7761267e-07 1.0447723e-06 4.5578026e-06 -3.569737e-06 -0.0065508684 0 4110600 -0.0065508723 -0.0065508723 6.6448416e-07 1.0214089e-06 4.4529045e-06 -3.480861e-06 -0.0065508723 0 4110700 -0.0065508761 -0.0065508761 6.5157803e-07 9.9872463e-07 4.3512653e-06 -3.3952559e-06 -0.0065508761 0 4110800 -0.0065508798 -0.0065508798 6.3889874e-07 9.7669831e-07 4.2527685e-06 -3.3127706e-06 -0.0065508798 0 4110900 -0.0065508835 -0.0065508835 6.2644974e-07 9.5530941e-07 4.1573019e-06 -3.2332621e-06 -0.0065508835 0 4111000 -0.006550887 -0.006550887 6.1423358e-07 9.3453801e-07 4.064758e-06 -3.1565953e-06 -0.006550887 0 4111100 -0.0065508905 -0.0065508905 6.0225198e-07 9.1436476e-07 3.9750333e-06 -3.0826421e-06 -0.0065508905 0 4111200 -0.0065508938 -0.0065508938 5.9050596e-07 8.9477093e-07 3.8880284e-06 -3.0112814e-06 -0.0065508938 0 4111300 -0.0065508971 -0.0065508971 5.7899588e-07 8.757383e-07 3.8036476e-06 -2.9423983e-06 -0.0065508971 0 4111400 -0.0065509003 -0.0065509003 5.6772148e-07 8.5724926e-07 3.7217992e-06 -2.875884e-06 -0.0065509003 0 4111500 -0.0065509035 -0.0065509035 5.5668201e-07 8.3928671e-07 3.6423947e-06 -2.8116354e-06 -0.0065509035 0 4111600 -0.0065509066 -0.0065509066 5.4587624e-07 8.2183409e-07 3.5653492e-06 -2.7495545e-06 -0.0065509066 0 4111700 -0.0065509096 -0.0065509096 5.3530254e-07 8.0487534e-07 3.4905809e-06 -2.6895486e-06 -0.0065509096 0 4111800 -0.0065509125 -0.0065509125 5.249589e-07 7.8839492e-07 3.4180113e-06 -2.6315295e-06 -0.0065509125 0 4111900 -0.0065509154 -0.0065509154 5.1484299e-07 7.7237779e-07 3.3475648e-06 -2.5754136e-06 -0.0065509154 0 4112000 -0.0065509182 -0.0065509182 5.0495222e-07 7.5680935e-07 3.2791685e-06 -2.5211213e-06 -0.0065509182 0 4112100 -0.006550921 -0.006550921 4.9528372e-07 7.4167551e-07 3.2127526e-06 -2.4685769e-06 -0.006550921 0 4112200 -0.0065509237 -0.0065509237 4.8583443e-07 7.2696257e-07 3.1482496e-06 -2.4177088e-06 -0.0065509237 0 4112300 -0.0065509264 -0.0065509264 4.766011e-07 7.126573e-07 3.0855946e-06 -2.3684486e-06 -0.0065509264 0 4112400 -0.006550929 -0.006550929 4.6758035e-07 6.9874694e-07 3.0247253e-06 -2.3207312e-06 -0.006550929 0 4112500 -0.0065509316 -0.0065509316 4.5876862e-07 6.8521905e-07 2.9655816e-06 -2.2744948e-06 -0.0065509316 0 4112600 -0.0065509341 -0.0065509341 4.5016229e-07 6.7206168e-07 2.9081056e-06 -2.2296804e-06 -0.0065509341 0 4112700 -0.0065509366 -0.0065509366 4.4175762e-07 6.5926319e-07 2.8522415e-06 -2.1862319e-06 -0.0065509366 0 4112800 -0.006550939 -0.006550939 4.3355083e-07 6.4681237e-07 2.7979359e-06 -2.1440957e-06 -0.006550939 0 4112900 -0.0065509414 -0.0065509414 4.2553806e-07 6.3469838e-07 2.7451368e-06 -2.1032211e-06 -0.0065509414 0 4113000 -0.0065509437 -0.0065509437 4.1771541e-07 6.2291067e-07 2.6937947e-06 -2.0635591e-06 -0.0065509437 0 4113100 -0.006550946 -0.006550946 4.1007899e-07 6.114391e-07 2.6438615e-06 -2.0250636e-06 -0.006550946 0 4113200 -0.0065509483 -0.0065509483 4.0262487e-07 6.0027386e-07 2.595291e-06 -1.9876902e-06 -0.0065509483 0 4113300 -0.0065509505 -0.0065509505 3.9534912e-07 5.894054e-07 2.5480387e-06 -1.9513967e-06 -0.0065509505 0 4113400 -0.0065509527 -0.0065509527 3.8824783e-07 5.7882454e-07 2.5020617e-06 -1.9161427e-06 -0.0065509527 0 4113500 -0.0065509549 -0.0065509549 3.8131709e-07 5.6852239e-07 2.4573186e-06 -1.8818897e-06 -0.0065509549 0 4113600 -0.006550957 -0.006550957 3.7455301e-07 5.5849033e-07 2.4137695e-06 -1.8486008e-06 -0.006550957 0 4113700 -0.0065509591 -0.0065509591 3.6795177e-07 5.4872005e-07 2.3713761e-06 -1.8162409e-06 -0.0065509591 0 4113800 -0.0065509611 -0.0065509611 3.6150955e-07 5.3920349e-07 2.3301013e-06 -1.7847761e-06 -0.0065509611 0 4113900 -0.0065509632 -0.0065509632 3.5522258e-07 5.2993288e-07 2.2899093e-06 -1.7541744e-06 -0.0065509632 0 4114000 -0.0065509652 -0.0065509652 3.4908714e-07 5.2090068e-07 2.2507657e-06 -1.7244049e-06 -0.0065509652 0 4114100 -0.0065509671 -0.0065509671 3.4309956e-07 5.1209961e-07 2.2126372e-06 -1.6954382e-06 -0.0065509671 0 4114200 -0.0065509691 -0.0065509691 3.3725621e-07 5.0352264e-07 2.1754918e-06 -1.6672458e-06 -0.0065509691 0 4114300 -0.006550971 -0.006550971 3.3155355e-07 4.9516294e-07 2.1392986e-06 -1.6398009e-06 -0.006550971 0 4114400 -0.0065509728 -0.0065509728 3.2598807e-07 4.8701394e-07 2.1040278e-06 -1.6130775e-06 -0.0065509728 0 4114500 -0.0065509747 -0.0065509747 3.2055633e-07 4.7906926e-07 2.0696504e-06 -1.5870507e-06 -0.0065509747 0 4114600 -0.0065509765 -0.0065509765 3.1525495e-07 4.7132273e-07 2.0361389e-06 -1.5616968e-06 -0.0065509765 0 4114700 -0.0065509783 -0.0065509783 3.1008062e-07 4.637684e-07 2.0034663e-06 -1.5369929e-06 -0.0065509783 0 4114800 -0.0065509801 -0.0065509801 3.050301e-07 4.5640052e-07 1.9716068e-06 -1.512917e-06 -0.0065509801 0 4114900 -0.0065509819 -0.0065509819 3.0010021e-07 4.4921349e-07 1.9405354e-06 -1.4894483e-06 -0.0065509819 0 4115000 -0.0065509836 -0.0065509836 2.9528782e-07 4.4220193e-07 1.910228e-06 -1.4665664e-06 -0.0065509836 0 4115100 -0.0065509853 -0.0065509853 2.905899e-07 4.3536063e-07 1.8806612e-06 -1.4442522e-06 -0.0065509853 0 4115200 -0.006550987 -0.006550987 2.8600347e-07 4.2868451e-07 1.8518127e-06 -1.4224869e-06 -0.006550987 0 4115300 -0.0065509886 -0.0065509886 2.8152561e-07 4.2216873e-07 1.8236607e-06 -1.4012527e-06 -0.0065509886 0 4115400 -0.0065509903 -0.0065509903 2.7715347e-07 4.1580853e-07 1.7961843e-06 -1.3805324e-06 -0.0065509903 0 4115500 -0.0065509919 -0.0065509919 2.728843e-07 4.0959937e-07 1.7693631e-06 -1.3603096e-06 -0.0065509919 0 4115600 -0.0065509935 -0.0065509935 2.6871535e-07 4.0353681e-07 1.7431776e-06 -1.3405684e-06 -0.0065509935 0 4115700 -0.006550995 -0.006550995 2.64644e-07 3.9761657e-07 1.7176089e-06 -1.3212935e-06 -0.006550995 0 4115800 -0.0065509966 -0.0065509966 2.6066765e-07 3.9183452e-07 1.6926388e-06 -1.3024703e-06 -0.0065509966 0 4115900 -0.0065509981 -0.0065509981 2.5678379e-07 3.8618665e-07 1.6682495e-06 -1.2840848e-06 -0.0065509981 0 4116000 -0.0065509997 -0.0065509997 2.5298998e-07 3.806691e-07 1.644424e-06 -1.2661232e-06 -0.0065509997 0 4116100 -0.0065510012 -0.0065510012 2.4928379e-07 3.7527809e-07 1.6211459e-06 -1.2485726e-06 -0.0065510012 0 4116200 -0.0065510026 -0.0065510026 2.4566291e-07 3.7001e-07 1.5983992e-06 -1.2314204e-06 -0.0065510026 0 4116300 -0.0065510041 -0.0065510041 2.4212508e-07 3.6486133e-07 1.5761684e-06 -1.2146545e-06 -0.0065510041 0 4116347 -0.0065510048 -0.0065510048 2.4049036e-07 3.6248172e-07 1.5658939e-06 -1.2069046e-06 -0.0065510048 0 Loop time of 43.806 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655046189269 -0.00655100477136 -0.00655100478583 Force two-norm initial, final = 6.13796e-05 3.80356e-06 Force max component initial, final = 5.93477e-05 9.61721e-07 Final line search alpha, max atom move = 1 9.61721e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.454 | 39.454 | 39.454 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1761 | 1.1761 | 1.1761 | 0.0 | 2.68 Output | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.05 Modify | 0.067781 | 0.067781 | 0.067781 | 0.0 | 0.15 Other | | 3.085 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4116347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4116347 -0.0065461461 -0.0065461461 0.0066292034 -0.0028427367 0.00043209744 0.022298249 -0.0065461461 0 4116400 -0.0065461783 -0.0065461783 5.5494879e-06 -0.00019663711 -3.0622861e-05 0.00024390843 -0.0065461783 0 4116500 -0.0065461986 -0.0065461986 1.419098e-06 5.4692086e-06 1.3502689e-05 -1.4714603e-05 -0.0065461986 0 4116600 -0.0065462178 -0.0065462178 1.4271464e-06 5.5786261e-06 1.292088e-05 -1.4218067e-05 -0.0065462178 0 4116700 -0.0065462361 -0.0065462361 1.4318874e-06 5.4164722e-06 1.2522163e-05 -1.3642973e-05 -0.0065462361 0 4116800 -0.0065462534 -0.0065462534 1.4331571e-06 5.2591989e-06 1.2139033e-05 -1.3098761e-05 -0.0065462534 0 4116900 -0.0065462699 -0.0065462699 1.431329e-06 5.1072464e-06 1.1770279e-05 -1.2583539e-05 -0.0065462699 0 4117000 -0.0065462855 -0.0065462855 1.4267437e-06 4.9604317e-06 1.1415291e-05 -1.2095492e-05 -0.0065462855 0 4117100 -0.0065463005 -0.0065463005 1.4197112e-06 4.8185759e-06 1.1073489e-05 -1.1632931e-05 -0.0065463005 0 4117200 -0.0065463147 -0.0065463147 1.4105136e-06 4.6815059e-06 1.0744321e-05 -1.1194286e-05 -0.0065463147 0 4117300 -0.0065463282 -0.0065463282 1.3994073e-06 4.5490543e-06 1.042726e-05 -1.0778092e-05 -0.0065463282 0 4117400 -0.0065463412 -0.0065463412 1.3866255e-06 4.4210594e-06 1.0121805e-05 -1.0382988e-05 -0.0065463412 0 4117500 -0.0065463536 -0.0065463536 1.3723799e-06 4.2973645e-06 9.8274772e-06 -1.0007702e-05 -0.0065463536 0 4117600 -0.0065463654 -0.0065463654 1.3568625e-06 4.1778184e-06 9.5438191e-06 -9.6510501e-06 -0.0065463654 0 4117700 -0.0065463768 -0.0065463768 1.3402475e-06 4.0622749e-06 9.270395e-06 -9.3119274e-06 -0.0065463768 0 4117766 -0.0065463839 -0.0065463839 1.3289347e-06 3.989251e-06 9.0979592e-06 -9.1004063e-06 -0.0065463839 0 Loop time of 6.26466 on 1 procs for 1419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654614614577 -0.00654638386995 -0.00654638386995 Force two-norm initial, final = 6.1256e-05 1.03873e-05 Force max component initial, final = 5.8948e-05 3.34793e-06 Final line search alpha, max atom move = 0.5 1.67396e-06 Iterations, force evaluations = 1419 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5909 | 5.5909 | 5.5909 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 3.53 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.01 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.02 Other | | 0.4506 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4117766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4117766 -0.006541503 -0.006541503 0.0066608453 -0.0029956968 0.00028748143 0.022690751 -0.006541503 0 4117800 -0.0065415417 -0.0065415417 5.4437933e-05 -0.00072863625 -0.00025470987 0.0011466599 -0.0065415417 0 4117900 -0.00654159 -0.00654159 1.0971252e-06 1.2435558e-05 2.1607268e-05 -3.075145e-05 -0.00654159 0 4118000 -0.0065416354 -0.0065416354 1.1928323e-06 1.2884133e-05 2.0457078e-05 -2.9762715e-05 -0.0065416354 0 4118100 -0.0065416783 -0.0065416783 1.2774373e-06 1.2466588e-05 1.9765596e-05 -2.8399872e-05 -0.0065416783 0 4118200 -0.0065417187 -0.0065417187 1.3498633e-06 1.2063517e-05 1.9104463e-05 -2.711839e-05 -0.0065417187 0 4118300 -0.006541757 -0.006541757 1.4113086e-06 1.1676089e-05 1.8470633e-05 -2.5912797e-05 -0.006541757 0 4118400 -0.0065417932 -0.0065417932 1.4628635e-06 1.130364e-05 1.7862803e-05 -2.4777852e-05 -0.0065417932 0 4118500 -0.0065418275 -0.0065418275 1.5055185e-06 1.0945527e-05 1.7279746e-05 -2.3708717e-05 -0.0065418275 0 4118600 -0.00654186 -0.00654186 1.5401733e-06 1.0601141e-05 1.6720299e-05 -2.270092e-05 -0.00654186 0 4118700 -0.0065418909 -0.0065418909 1.5676451e-06 1.02699e-05 1.6183366e-05 -2.175033e-05 -0.0065418909 0 4118800 -0.0065419202 -0.0065419202 1.5886761e-06 9.9512481e-06 1.5667906e-05 -2.0853125e-05 -0.0065419202 0 4118900 -0.0065419481 -0.0065419481 1.6039402e-06 9.6446564e-06 1.5172933e-05 -2.0005769e-05 -0.0065419481 0 4119000 -0.0065419746 -0.0065419746 1.6140492e-06 9.349619e-06 1.4697515e-05 -1.9204986e-05 -0.0065419746 0 4119100 -0.0065419999 -0.0065419999 1.6195585e-06 9.0656535e-06 1.4240765e-05 -1.8447743e-05 -0.0065419999 0 4119200 -0.006542024 -0.006542024 1.6209718e-06 8.7922992e-06 1.3801845e-05 -1.7731229e-05 -0.006542024 0 4119300 -0.006542047 -0.006542047 1.6187463e-06 8.5291161e-06 1.3379957e-05 -1.7052834e-05 -0.006542047 0 4119400 -0.006542069 -0.006542069 1.6132964e-06 8.2756841e-06 1.2974345e-05 -1.641014e-05 -0.006542069 0 4119500 -0.00654209 -0.00654209 1.6049976e-06 8.0316017e-06 1.2584289e-05 -1.5800898e-05 -0.00654209 0 4119600 -0.0065421101 -0.0065421101 1.5941905e-06 7.7964852e-06 1.2209107e-05 -1.5223021e-05 -0.0065421101 0 4119700 -0.0065421293 -0.0065421293 1.581183e-06 7.5699681e-06 1.184815e-05 -1.4674569e-05 -0.0065421293 0 4119800 -0.0065421478 -0.0065421478 1.5662542e-06 7.3517e-06 1.15008e-05 -1.4153738e-05 -0.0065421478 0 4119900 -0.0065421655 -0.0065421655 1.5496563e-06 7.1413457e-06 1.1166471e-05 -1.3658848e-05 -0.0065421655 0 4120000 -0.0065421825 -0.0065421825 1.5316172e-06 6.938585e-06 1.0844602e-05 -1.3188336e-05 -0.0065421825 0 4120100 -0.0065421988 -0.0065421988 1.5123427e-06 6.7431115e-06 1.0534663e-05 -1.2740746e-05 -0.0065421988 0 4120126 -0.0065422028 -0.0065422028 1.5073533e-06 6.6953471e-06 1.0458982e-05 -1.2632269e-05 -0.0065422028 0 Loop time of 10.4029 on 1 procs for 2360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654150299741 -0.00654220282986 -0.00654220282986 Force two-norm initial, final = 6.46734e-05 1.26005e-05 Force max component initial, final = 6.00101e-05 3.87936e-06 Final line search alpha, max atom move = 0.5 1.93968e-06 Iterations, force evaluations = 2360 2361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3355 | 9.3355 | 9.3355 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21804 | 0.21804 | 0.21804 | 0.0 | 2.10 Output | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.01 Modify | 0.0025728 | 0.0025728 | 0.0025728 | 0.0 | 0.02 Other | | 0.846 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4120126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4120126 -0.0065377067 -0.0065377067 0.006205626 -0.0029731852 0.00070427313 0.02088579 -0.0065377067 0 4120200 -0.0065377647 -0.0065377647 1.7049565e-06 -2.8029015e-05 2.4016156e-05 9.1277281e-06 -0.0065377647 0 4120300 -0.0065378156 -0.0065378156 1.4343522e-06 1.7221142e-05 2.1004471e-05 -3.3922557e-05 -0.0065378156 0 4120400 -0.0065378637 -0.0065378637 1.5094366e-06 1.6715738e-05 2.0236249e-05 -3.2423677e-05 -0.0065378637 0 4120500 -0.0065379093 -0.0065379093 1.5725372e-06 1.6160201e-05 1.9554944e-05 -3.0997533e-05 -0.0065379093 0 4120600 -0.0065379525 -0.0065379525 1.6247927e-06 1.5627436e-05 1.8902547e-05 -2.9655605e-05 -0.0065379525 0 4120700 -0.0065379935 -0.0065379935 1.6673313e-06 1.511654e-05 1.8277483e-05 -2.839203e-05 -0.0065379935 0 4120800 -0.0065380325 -0.0065380325 1.7011741e-06 1.4626488e-05 1.7678429e-05 -2.7201395e-05 -0.0065380325 0 4120900 -0.0065380696 -0.0065380696 1.7272452e-06 1.415631e-05 1.7104134e-05 -2.6078708e-05 -0.0065380696 0 4121000 -0.0065381049 -0.0065381049 1.7463807e-06 1.3705084e-05 1.6553418e-05 -2.501936e-05 -0.0065381049 0 4121100 -0.0065381385 -0.0065381385 1.7593369e-06 1.327194e-05 1.6025162e-05 -2.4019091e-05 -0.0065381385 0 4121200 -0.0065381706 -0.0065381706 1.7667978e-06 1.2856051e-05 1.5518311e-05 -2.3073968e-05 -0.0065381706 0 4121300 -0.0065382013 -0.0065382013 1.769382e-06 1.2456633e-05 1.5031864e-05 -2.2180351e-05 -0.0065382013 0 4121400 -0.0065382306 -0.0065382306 1.7676486e-06 1.2072941e-05 1.4564876e-05 -2.1334871e-05 -0.0065382306 0 4121500 -0.0065382586 -0.0065382586 1.7621028e-06 1.1704269e-05 1.4116448e-05 -2.0534409e-05 -0.0065382586 0 4121600 -0.0065382855 -0.0065382855 1.7532009e-06 1.1349947e-05 1.3685731e-05 -1.9776075e-05 -0.0065382855 0 4121700 -0.0065383112 -0.0065383112 1.7413549e-06 1.1009336e-05 1.3271919e-05 -1.9057189e-05 -0.0065383112 0 4121800 -0.0065383359 -0.0065383359 1.7269365e-06 1.068183e-05 1.2874246e-05 -1.8375267e-05 -0.0065383359 0 4121900 -0.0065383596 -0.0065383596 1.7102811e-06 1.0366855e-05 1.2491988e-05 -1.7727999e-05 -0.0065383596 0 4122000 -0.0065383824 -0.0065383824 1.6916908e-06 1.0063861e-05 1.2124456e-05 -1.7113244e-05 -0.0065383824 0 4122100 -0.0065384044 -0.0065384044 1.6714378e-06 9.7723274e-06 1.1770994e-05 -1.6529008e-05 -0.0065384044 0 4122200 -0.0065384255 -0.0065384255 1.6497668e-06 9.4917585e-06 1.1430983e-05 -1.5973441e-05 -0.0065384255 0 4122300 -0.0065384459 -0.0065384459 1.6268982e-06 9.2216819e-06 1.110383e-05 -1.5444817e-05 -0.0065384459 0 4122400 -0.0065384655 -0.0065384655 1.6030296e-06 8.9616479e-06 1.0788975e-05 -1.4941534e-05 -0.0065384655 0 4122500 -0.0065384845 -0.0065384845 1.5783386e-06 8.7112283e-06 1.0485883e-05 -1.4462095e-05 -0.0065384845 0 4122600 -0.0065385028 -0.0065385028 1.5529841e-06 8.470015e-06 1.0194046e-05 -1.4005108e-05 -0.0065385028 0 4122700 -0.0065385205 -0.0065385205 1.5271085e-06 8.2376192e-06 9.91298e-06 -1.3569274e-05 -0.0065385205 0 4122800 -0.0065385376 -0.0065385376 1.5008388e-06 8.0136703e-06 9.6422255e-06 -1.3153379e-05 -0.0065385376 0 4122900 -0.0065385542 -0.0065385542 1.4742886e-06 7.7978147e-06 9.3813439e-06 -1.2756293e-05 -0.0065385542 0 4123000 -0.0065385703 -0.0065385703 1.4475588e-06 7.5897156e-06 9.1299175e-06 -1.2376957e-05 -0.0065385703 0 4123100 -0.0065385859 -0.0065385859 1.4207393e-06 7.3890513e-06 8.8875486e-06 -1.2014382e-05 -0.0065385859 0 4123200 -0.006538601 -0.006538601 1.3939095e-06 7.1955151e-06 8.653858e-06 -1.1667645e-05 -0.006538601 0 4123300 -0.0065386157 -0.0065386157 1.3671399e-06 7.0088142e-06 8.4284845e-06 -1.1335879e-05 -0.0065386157 0 4123400 -0.00653863 -0.00653863 1.3404924e-06 6.8286692e-06 8.2110832e-06 -1.1018275e-05 -0.00653863 0 4123500 -0.0065386439 -0.0065386439 1.3140215e-06 6.6548132e-06 8.0013257e-06 -1.0714074e-05 -0.0065386439 0 4123600 -0.0065386574 -0.0065386574 1.2877749e-06 6.4869914e-06 7.7988983e-06 -1.0422565e-05 -0.0065386574 0 4123700 -0.0065386706 -0.0065386706 1.2617941e-06 6.3249605e-06 7.6035017e-06 -1.014308e-05 -0.0065386706 0 4123800 -0.0065386834 -0.0065386834 1.236115e-06 6.1684879e-06 7.4148505e-06 -9.8749934e-06 -0.0065386834 0 4123900 -0.0065386958 -0.0065386958 1.2107688e-06 6.0173515e-06 7.2326719e-06 -9.6177171e-06 -0.0065386958 0 4124000 -0.006538708 -0.006538708 1.1857817e-06 5.8713388e-06 7.0567057e-06 -9.3706993e-06 -0.006538708 0 4124100 -0.0065387199 -0.0065387199 1.1611763e-06 5.730247e-06 6.886703e-06 -9.1334209e-06 -0.0065387199 0 4124200 -0.0065387315 -0.0065387315 1.1369714e-06 5.5938818e-06 6.7224263e-06 -8.905394e-06 -0.0065387315 0 4124300 -0.0065387428 -0.0065387428 1.1131823e-06 5.4620577e-06 6.5636486e-06 -8.6861593e-06 -0.0065387428 0 4124400 -0.0065387539 -0.0065387539 1.0898218e-06 5.3345973e-06 6.4101529e-06 -8.4752848e-06 -0.0065387539 0 4124500 -0.0065387647 -0.0065387647 1.0668997e-06 5.2113306e-06 6.2617319e-06 -8.2723632e-06 -0.0065387647 0 4124600 -0.0065387752 -0.0065387752 1.0444237e-06 5.0920951e-06 6.1181871e-06 -8.0770111e-06 -0.0065387752 0 4124700 -0.0065387856 -0.0065387856 1.0223992e-06 4.9767355e-06 5.9793289e-06 -7.8888668e-06 -0.0065387856 0 4124800 -0.0065387957 -0.0065387957 1.0008299e-06 4.8651027e-06 5.8449759e-06 -7.707589e-06 -0.0065387957 0 4124900 -0.0065388056 -0.0065388056 9.7971772e-07 4.7570544e-06 5.7149545e-06 -7.5328558e-06 -0.0065388056 0 4125000 -0.0065388153 -0.0065388153 9.5906318e-07 4.6524542e-06 5.5890986e-06 -7.3643633e-06 -0.0065388153 0 4125100 -0.0065388248 -0.0065388248 9.3886546e-07 4.5511713e-06 5.4672492e-06 -7.2018241e-06 -0.0065388248 0 4125200 -0.0065388342 -0.0065388342 9.1912259e-07 4.4530806e-06 5.3492541e-06 -7.0449669e-06 -0.0065388342 0 4125300 -0.0065388433 -0.0065388433 8.9983163e-07 4.3580623e-06 5.2349676e-06 -6.893535e-06 -0.0065388433 0 4125400 -0.0065388523 -0.0065388523 8.8098868e-07 4.2660014e-06 5.1242501e-06 -6.7472855e-06 -0.0065388523 0 4125500 -0.0065388611 -0.0065388611 8.6258915e-07 4.176788e-06 5.0169681e-06 -6.6059886e-06 -0.0065388611 0 4125600 -0.0065388697 -0.0065388697 8.4462773e-07 4.0903165e-06 4.9129933e-06 -6.4694266e-06 -0.0065388697 0 4125700 -0.0065388782 -0.0065388782 8.2709856e-07 4.0064857e-06 4.8122032e-06 -6.3373932e-06 -0.0065388782 0 4125800 -0.0065388865 -0.0065388865 8.0999526e-07 3.9251988e-06 4.7144801e-06 -6.2096931e-06 -0.0065388865 0 4125900 -0.0065388947 -0.0065388947 7.9331104e-07 3.8463627e-06 4.6197114e-06 -6.0861409e-06 -0.0065388947 0 4126000 -0.0065389028 -0.0065389028 7.770388e-07 3.7698883e-06 4.5277889e-06 -5.9665608e-06 -0.0065389028 0 4126100 -0.0065389107 -0.0065389107 7.6117108e-07 3.6956899e-06 4.4386091e-06 -5.8507858e-06 -0.0065389107 0 4126200 -0.0065389184 -0.0065389184 7.4570026e-07 3.6236856e-06 4.3520726e-06 -5.7386574e-06 -0.0065389184 0 4126300 -0.0065389261 -0.0065389261 7.3061847e-07 3.5537967e-06 4.268084e-06 -5.6300253e-06 -0.0065389261 0 4126400 -0.0065389336 -0.0065389336 7.1591776e-07 3.4859474e-06 4.1865521e-06 -5.5247462e-06 -0.0065389336 0 4126500 -0.006538941 -0.006538941 7.0159002e-07 3.4200654e-06 4.1073889e-06 -5.4226843e-06 -0.006538941 0 4126600 -0.0065389483 -0.0065389483 6.8762709e-07 3.3560809e-06 4.0305104e-06 -5.32371e-06 -0.0065389483 0 4126700 -0.0065389555 -0.0065389555 6.7402081e-07 3.2939272e-06 3.9558357e-06 -5.2277004e-06 -0.0065389555 0 4126800 -0.0065389625 -0.0065389625 6.6076294e-07 3.2335399e-06 3.8832871e-06 -5.1345382e-06 -0.0065389625 0 4126900 -0.0065389695 -0.0065389695 6.4784532e-07 3.1748575e-06 3.8127904e-06 -5.0441119e-06 -0.0065389695 0 4127000 -0.0065389763 -0.0065389763 6.3525979e-07 3.1178208e-06 3.7442738e-06 -4.9563152e-06 -0.0065389763 0 4127100 -0.0065389831 -0.0065389831 6.2299825e-07 3.0623727e-06 3.6776686e-06 -4.8710466e-06 -0.0065389831 0 4127200 -0.0065389897 -0.0065389897 6.1105266e-07 3.0084587e-06 3.612909e-06 -4.7882097e-06 -0.0065389897 0 4127300 -0.0065389963 -0.0065389963 5.994151e-07 2.9560262e-06 3.5499314e-06 -4.7077123e-06 -0.0065389963 0 4127400 -0.0065390028 -0.0065390028 5.8807772e-07 2.9050247e-06 3.4886749e-06 -4.6294664e-06 -0.0065390028 0 4127500 -0.0065390091 -0.0065390091 5.7703278e-07 2.8554056e-06 3.429081e-06 -4.5533882e-06 -0.0065390091 0 4127600 -0.0065390154 -0.0065390154 5.6627266e-07 2.8071223e-06 3.3710933e-06 -4.4793976e-06 -0.0065390154 0 4127700 -0.0065390216 -0.0065390216 5.5578988e-07 2.7601299e-06 3.3146577e-06 -4.407418e-06 -0.0065390216 0 4127800 -0.0065390277 -0.0065390277 5.4557706e-07 2.7143852e-06 3.2597222e-06 -4.3373762e-06 -0.0065390277 0 4127900 -0.0065390338 -0.0065390338 5.3562698e-07 2.6698466e-06 3.2062368e-06 -4.2692025e-06 -0.0065390338 0 4128000 -0.0065390397 -0.0065390397 5.2593257e-07 2.6264743e-06 3.1541532e-06 -4.2028298e-06 -0.0065390397 0 4128100 -0.0065390456 -0.0065390456 5.1648689e-07 2.5842298e-06 3.1034252e-06 -4.1381944e-06 -0.0065390456 0 4128200 -0.0065390514 -0.0065390514 5.0728313e-07 2.5430761e-06 3.0540083e-06 -4.075235e-06 -0.0065390514 0 4128300 -0.0065390572 -0.0065390572 4.9831467e-07 2.5029777e-06 3.0058595e-06 -4.0138931e-06 -0.0065390572 0 4128400 -0.0065390628 -0.0065390628 4.8957501e-07 2.4639002e-06 2.9589375e-06 -3.9541126e-06 -0.0065390628 0 4128500 -0.0065390684 -0.0065390684 4.8105781e-07 2.4258106e-06 2.9132027e-06 -3.8958399e-06 -0.0065390684 0 4128600 -0.0065390739 -0.0065390739 4.7275689e-07 2.3886772e-06 2.8686168e-06 -3.8390234e-06 -0.0065390739 0 4128700 -0.0065390794 -0.0065390794 4.646662e-07 2.3524695e-06 2.8251429e-06 -3.7836138e-06 -0.0065390794 0 4128800 -0.0065390847 -0.0065390847 4.5677986e-07 2.3171579e-06 2.7827457e-06 -3.729564e-06 -0.0065390847 0 4128900 -0.0065390901 -0.0065390901 4.4909213e-07 2.282714e-06 2.7413909e-06 -3.6768285e-06 -0.0065390901 0 4129000 -0.0065390953 -0.0065390953 4.4159742e-07 2.2491106e-06 2.7010457e-06 -3.625364e-06 -0.0065390953 0 4129100 -0.0065391005 -0.0065391005 4.342903e-07 2.2163212e-06 2.6616783e-06 -3.5751285e-06 -0.0065391005 0 4129200 -0.0065391057 -0.0065391057 4.2716545e-07 2.1843204e-06 2.6232582e-06 -3.5260823e-06 -0.0065391057 0 4129300 -0.0065391107 -0.0065391107 4.2021773e-07 2.1530839e-06 2.5857559e-06 -3.4781866e-06 -0.0065391107 0 4129400 -0.0065391157 -0.0065391157 4.1344212e-07 2.122588e-06 2.5491431e-06 -3.4314047e-06 -0.0065391157 0 4129500 -0.0065391207 -0.0065391207 4.0683374e-07 2.0928099e-06 2.5133924e-06 -3.3857011e-06 -0.0065391207 0 4129600 -0.0065391256 -0.0065391256 4.0038784e-07 2.0637277e-06 2.4784775e-06 -3.3410416e-06 -0.0065391256 0 4129700 -0.0065391305 -0.0065391305 3.9409981e-07 2.0353202e-06 2.4443728e-06 -3.2973936e-06 -0.0065391305 0 4129800 -0.0065391353 -0.0065391353 3.8796519e-07 2.0075671e-06 2.4110538e-06 -3.2547254e-06 -0.0065391353 0 4129900 -0.00653914 -0.00653914 3.8197961e-07 1.9804487e-06 2.378497e-06 -3.2130069e-06 -0.00653914 0 4130000 -0.0065391447 -0.0065391447 3.7613883e-07 1.9539459e-06 2.3466794e-06 -3.1722088e-06 -0.0065391447 0 4130100 -0.0065391493 -0.0065391493 3.7043876e-07 1.9280405e-06 2.315579e-06 -3.1323031e-06 -0.0065391493 0 4130126 -0.0065391505 -0.0065391505 3.689793e-07 1.9214007e-06 2.3076077e-06 -3.1220705e-06 -0.0065391505 0 Loop time of 43.9558 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653770670052 -0.00653915049716 -0.00653915054322 Force two-norm initial, final = 6.06321e-05 6.78695e-06 Force max component initial, final = 5.52599e-05 1.69033e-06 Final line search alpha, max atom move = 1 1.69033e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1214 | 1.1214 | 1.1214 | 0.0 | 2.55 Output | 0.003442 | 0.003442 | 0.003442 | 0.0 | 0.01 Modify | 0.084223 | 0.084223 | 0.084223 | 0.0 | 0.19 Other | | 3.117 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4130126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4130126 -0.0065357138 -0.0065357138 0.004882634 -0.0023485121 0.00052856344 0.016467851 -0.0065357138 0 4130200 -0.0065357381 -0.0065357381 2.3346558e-06 -2.5416022e-05 1.1576557e-05 2.0843432e-05 -0.0065357381 0 4130300 -0.0065357549 -0.0065357549 2.027561e-06 9.9981309e-06 1.0121748e-05 -1.4037196e-05 -0.0065357549 0 4130400 -0.006535771 -0.006535771 1.991177e-06 9.7606071e-06 9.7825594e-06 -1.3569635e-05 -0.006535771 0 4130500 -0.0065357865 -0.0065357865 1.9542829e-06 9.4770334e-06 9.4977683e-06 -1.3111953e-05 -0.0065357865 0 4130600 -0.0065358014 -0.0065358014 1.916972e-06 9.2039008e-06 9.2237323e-06 -1.2676717e-05 -0.0065358014 0 4130700 -0.0065358158 -0.0065358158 1.8793923e-06 8.9409027e-06 8.9598705e-06 -1.2262596e-05 -0.0065358158 0 4130800 -0.0065358297 -0.0065358297 1.8416753e-06 8.6876148e-06 8.705756e-06 -1.1868345e-05 -0.0065358297 0 4130900 -0.0065358432 -0.0065358432 1.8039378e-06 8.4436316e-06 8.4609817e-06 -1.14928e-05 -0.0065358432 0 4131000 -0.0065358562 -0.0065358562 1.766283e-06 8.2085667e-06 8.2251594e-06 -1.1134877e-05 -0.0065358562 0 4131100 -0.0065358687 -0.0065358687 1.7288021e-06 7.982051e-06 7.9979185e-06 -1.0793563e-05 -0.0065358687 0 4131200 -0.0065358809 -0.0065358809 1.6915752e-06 7.7637323e-06 7.7789054e-06 -1.0467912e-05 -0.0065358809 0 4131300 -0.0065358927 -0.0065358927 1.6546725e-06 7.5532743e-06 7.5677823e-06 -1.0157039e-05 -0.0065358927 0 4131400 -0.0065359041 -0.0065359041 1.6181552e-06 7.3503559e-06 7.364227e-06 -9.8601174e-06 -0.0065359041 0 4131500 -0.0065359153 -0.0065359153 1.5820762e-06 7.1546704e-06 7.1679312e-06 -9.5763729e-06 -0.0065359153 0 4131600 -0.0065359261 -0.0065359261 1.5464814e-06 6.9659247e-06 6.9786009e-06 -9.3050815e-06 -0.0065359261 0 4131700 -0.0065359366 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1.75348e-06 -2.5211565e-06 -0.006536364 0 4139100 -0.0065363677 -0.0065363677 3.2362268e-07 1.7326471e-06 1.7321667e-06 -2.4939457e-06 -0.0065363677 0 4139200 -0.0065363714 -0.0065363714 3.1862076e-07 1.7118277e-06 1.7113226e-06 -2.4672881e-06 -0.0065363714 0 4139300 -0.0065363751 -0.0065363751 3.137432e-07 1.6914628e-06 1.6909341e-06 -2.4411673e-06 -0.0065363751 0 4139400 -0.0065363787 -0.0065363787 3.0898632e-07 1.671539e-06 1.6709879e-06 -2.415568e-06 -0.0065363787 0 4139500 -0.0065363823 -0.0065363823 3.0434657e-07 1.6520436e-06 1.651471e-06 -2.3904749e-06 -0.0065363823 0 4139600 -0.0065363858 -0.0065363858 2.9982052e-07 1.6329642e-06 1.6323712e-06 -2.3658738e-06 -0.0065363858 0 4139700 -0.0065363894 -0.0065363894 2.9540485e-07 1.6142889e-06 1.6136763e-06 -2.3417507e-06 -0.0065363894 0 4139800 -0.0065363929 -0.0065363929 2.9109631e-07 1.5960061e-06 1.5953748e-06 -2.318092e-06 -0.0065363929 0 4139900 -0.0065363964 -0.0065363964 2.8689179e-07 1.5781047e-06 1.5774556e-06 -2.2948849e-06 -0.0065363964 0 4140000 -0.0065363998 -0.0065363998 2.8278826e-07 1.5605738e-06 1.5599077e-06 -2.2721167e-06 -0.0065363998 0 4140100 -0.0065364033 -0.0065364033 2.7878279e-07 1.543403e-06 1.5427208e-06 -2.2497754e-06 -0.0065364033 0 4140126 -0.0065364042 -0.0065364042 2.7775708e-07 1.5389963e-06 1.5383101e-06 -2.2440352e-06 -0.0065364042 0 Loop time of 43.9702 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653571375981 -0.00653640411911 -0.00653640415321 Force two-norm initial, final = 4.6053e-05 5.83994e-06 Force max component initial, final = 4.35904e-05 1.30686e-06 Final line search alpha, max atom move = 1 1.30686e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.809 | 39.809 | 39.809 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0847 | 1.0847 | 1.0847 | 0.0 | 2.47 Output | 0.0033696 | 0.0033696 | 0.0033696 | 0.0 | 0.01 Modify | 0.027052 | 0.027052 | 0.027052 | 0.0 | 0.06 Other | | 3.047 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4140126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4140126 -0.0065334875 -0.0065334875 0.0042204293 -0.0015467215 0.0004746095 0.0137334 -0.0065334875 0 4140200 -0.0065335037 -0.0065335037 2.2036369e-06 -1.8264881e-05 6.3087102e-06 1.8567081e-05 -0.0065335037 0 4140300 -0.0065335146 -0.0065335146 1.9378895e-06 8.3970495e-06 7.4966251e-06 -1.0080006e-05 -0.0065335146 0 4140400 -0.0065335251 -0.0065335251 1.8954932e-06 8.1999519e-06 7.2578676e-06 -9.77134e-06 -0.0065335251 0 4140500 -0.0065335353 -0.0065335353 1.8535318e-06 7.9711739e-06 7.0557573e-06 -9.4663357e-06 -0.0065335353 0 4140600 -0.0065335451 -0.0065335451 1.8120205e-06 7.7505421e-06 6.8609725e-06 -9.1754532e-06 -0.0065335451 0 4140700 -0.0065335547 -0.0065335547 1.7710163e-06 7.5378197e-06 6.6731312e-06 -8.8979018e-06 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3.5242362e-07 1.7657244e-06 1.5631209e-06 -2.2715745e-06 -0.0065339297 0 4148200 -0.0065339329 -0.0065339329 3.4649098e-07 1.7433577e-06 1.5432897e-06 -2.2471744e-06 -0.0065339329 0 4148300 -0.0065339362 -0.0065339362 3.4070996e-07 1.72151e-06 1.5239189e-06 -2.2232991e-06 -0.0065339362 0 4148400 -0.0065339394 -0.0065339394 3.3507607e-07 1.7001659e-06 1.5049948e-06 -2.1999325e-06 -0.0065339394 0 4148500 -0.0065339425 -0.0065339425 3.2958497e-07 1.6793102e-06 1.4865039e-06 -2.1770592e-06 -0.0065339425 0 4148600 -0.0065339457 -0.0065339457 3.2423244e-07 1.6589281e-06 1.4684333e-06 -2.1546641e-06 -0.0065339457 0 4148700 -0.0065339488 -0.0065339488 3.1901442e-07 1.6390058e-06 1.4507705e-06 -2.132733e-06 -0.0065339488 0 4148800 -0.0065339519 -0.0065339519 3.1392694e-07 1.6195295e-06 1.4335033e-06 -2.1112519e-06 -0.0065339519 0 4148900 -0.006533955 -0.006533955 3.0896619e-07 1.600486e-06 1.4166202e-06 -2.0902076e-06 -0.006533955 0 4149000 -0.0065339581 -0.0065339581 3.0412844e-07 1.5818627e-06 1.4001098e-06 -2.0695872e-06 -0.0065339581 0 4149100 -0.0065339611 -0.0065339611 2.9941011e-07 1.5636473e-06 1.3839612e-06 -2.0493782e-06 -0.0065339611 0 4149200 -0.0065339642 -0.0065339642 2.9480773e-07 1.5458279e-06 1.368164e-06 -2.0295687e-06 -0.0065339642 0 4149300 -0.0065339672 -0.0065339672 2.903179e-07 1.528393e-06 1.352708e-06 -2.0101473e-06 -0.0065339672 0 4149400 -0.0065339702 -0.0065339702 2.8593737e-07 1.5113316e-06 1.3375833e-06 -1.9911027e-06 -0.0065339702 0 4149500 -0.0065339731 -0.0065339731 2.8166297e-07 1.4946329e-06 1.3227804e-06 -1.9724243e-06 -0.0065339731 0 4149600 -0.0065339761 -0.0065339761 2.7749165e-07 1.4782866e-06 1.3082901e-06 -1.9541017e-06 -0.0065339761 0 4149700 -0.006533979 -0.006533979 2.7342041e-07 1.4622827e-06 1.2941036e-06 -1.936125e-06 -0.006533979 0 4149800 -0.0065339819 -0.0065339819 2.6944638e-07 1.4466114e-06 1.2802123e-06 -1.9184845e-06 -0.0065339819 0 4149900 -0.0065339848 -0.0065339848 2.6556679e-07 1.4312635e-06 1.2666078e-06 -1.9011709e-06 -0.0065339848 0 4150000 -0.0065339877 -0.0065339877 2.6177892e-07 1.4162298e-06 1.2532821e-06 -1.8841751e-06 -0.0065339877 0 4150100 -0.0065339905 -0.0065339905 2.5808016e-07 1.4015016e-06 1.2402275e-06 -1.8674886e-06 -0.0065339905 0 4150126 -0.0065339913 -0.0065339913 2.5713276e-07 1.3977213e-06 1.2368768e-06 -1.8631998e-06 -0.0065339913 0 Loop time of 43.9714 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653348746858 -0.00653399124748 -0.00653399127588 Force two-norm initial, final = 3.81731e-05 5.32921e-06 Force max component initial, final = 3.63654e-05 1.10651e-06 Final line search alpha, max atom move = 1 1.10651e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.611 | 39.611 | 39.611 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97875 | 0.97875 | 0.97875 | 0.0 | 2.23 Output | 0.023817 | 0.023817 | 0.023817 | 0.0 | 0.05 Modify | 0.047509 | 0.047509 | 0.047509 | 0.0 | 0.11 Other | | 3.31 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4150126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4150126 -0.0065319269 -0.0065319269 0.003025538 -0.0011976988 0.00048275894 0.0097915539 -0.0065319269 0 4150200 -0.0065319363 -0.0065319363 1.8669204e-06 -1.3723661e-05 6.0123741e-06 1.3312048e-05 -0.0065319363 0 4150300 -0.0065319433 -0.0065319433 1.6715095e-06 6.6464296e-06 5.4459255e-06 -7.0778265e-06 -0.0065319433 0 4150400 -0.0065319502 -0.0065319502 1.6318076e-06 6.5001666e-06 5.276515e-06 -6.881259e-06 -0.0065319502 0 4150500 -0.0065319568 -0.0065319568 1.5929001e-06 6.3276668e-06 5.1367018e-06 -6.6856682e-06 -0.0065319568 0 4150600 -0.0065319633 -0.0065319633 1.5547691e-06 6.1610764e-06 5.001778e-06 -6.498547e-06 -0.0065319633 0 4150700 -0.0065319696 -0.0065319696 1.5174248e-06 6.0002422e-06 4.8714828e-06 -6.3194507e-06 -0.0065319696 0 4150800 -0.0065319757 -0.0065319757 1.4808741e-06 5.8449417e-06 4.7456394e-06 -6.1479589e-06 -0.0065319757 0 4150900 -0.0065319817 -0.0065319817 1.4451211e-06 5.6949615e-06 4.6240782e-06 -5.9836763e-06 -0.0065319817 0 4151000 -0.0065319876 -0.0065319876 1.4101675e-06 5.5500972e-06 4.5066367e-06 -5.8262314e-06 -0.0065319876 0 4151100 -0.0065319933 -0.0065319933 1.3760123e-06 5.4101527e-06 4.3931589e-06 -5.6752747e-06 -0.0065319933 0 4151200 -0.0065319988 -0.0065319988 1.3426528e-06 5.2749403e-06 4.2834954e-06 -5.5304773e-06 -0.0065319988 0 4151300 -0.0065320043 -0.0065320043 1.3100845e-06 5.1442801e-06 4.1775027e-06 -5.3915294e-06 -0.0065320043 0 4151400 -0.0065320096 -0.0065320096 1.278301e-06 5.0179994e-06 4.0750431e-06 -5.2581395e-06 -0.0065320096 0 4151500 -0.0065320149 -0.0065320149 1.2472948e-06 4.8959326e-06 3.9759844e-06 -5.1300325e-06 -0.0065320149 0 4151600 -0.00653202 -0.00653202 1.2170572e-06 4.7779212e-06 3.8801999e-06 -5.0069494e-06 -0.00653202 0 4151700 -0.006532025 -0.006532025 1.1875783e-06 4.6638129e-06 3.7875678e-06 -4.8886459e-06 -0.006532025 0 4151800 -0.0065320299 -0.0065320299 1.1588472e-06 4.5534616e-06 3.6979714e-06 -4.7748912e-06 -0.0065320299 0 4151900 -0.0065320347 -0.0065320347 1.1308526e-06 4.4467272e-06 3.6112984e-06 -4.6654678e-06 -0.0065320347 0 4152000 -0.0065320395 -0.0065320395 1.1035821e-06 4.3434754e-06 3.527441e-06 -4.5601701e-06 -0.0065320395 0 4152100 -0.0065320441 -0.0065320441 1.0770231e-06 4.2435771e-06 3.446296e-06 -4.4588038e-06 -0.0065320441 0 4152200 -0.0065320487 -0.0065320487 1.0511623e-06 4.1469083e-06 3.3677639e-06 -4.3611854e-06 -0.0065320487 0 4152300 -0.0065320532 -0.0065320532 1.0259862e-06 4.0533504e-06 3.2917494e-06 -4.2671413e-06 -0.0065320532 0 4152400 -0.0065320577 -0.0065320577 1.0014808e-06 3.9627891e-06 3.2181607e-06 -4.1765074e-06 -0.0065320577 0 4152500 -0.006532062 -0.006532062 9.7763214e-07 3.8751149e-06 3.1469097e-06 -4.0891282e-06 -0.006532062 0 4152600 -0.0065320664 -0.0065320664 9.5442596e-07 3.7902224e-06 3.077912e-06 -4.0048566e-06 -0.0065320664 0 4152700 -0.0065320706 -0.0065320706 9.3184789e-07 3.7080107e-06 3.0110862e-06 -3.9235533e-06 -0.0065320706 0 4152800 -0.0065320748 -0.0065320748 9.0988353e-07 3.6283827e-06 2.9463541e-06 -3.8450862e-06 -0.0065320748 0 4152900 -0.0065320789 -0.0065320789 8.885185e-07 3.5512451e-06 2.8836406e-06 -3.7693302e-06 -0.0065320789 0 4153000 -0.006532083 -0.006532083 8.6773843e-07 3.4765082e-06 2.8228736e-06 -3.6961665e-06 -0.006532083 0 4153100 -0.006532087 -0.006532087 8.47529e-07 3.4040861e-06 2.7639836e-06 -3.6254827e-06 -0.006532087 0 4153200 -0.0065320909 -0.0065320909 8.2787602e-07 3.3338958e-06 2.706904e-06 -3.5571718e-06 -0.0065320909 0 4153300 -0.0065320949 -0.0065320949 8.0876544e-07 3.265858e-06 2.6515706e-06 -3.4911323e-06 -0.0065320949 0 4153400 -0.0065320987 -0.0065320987 7.9018331e-07 3.1998962e-06 2.5979217e-06 -3.427268e-06 -0.0065320987 0 4153500 -0.0065321025 -0.0065321025 7.721159e-07 3.1359368e-06 2.545898e-06 -3.3654871e-06 -0.0065321025 0 4153600 -0.0065321063 -0.0065321063 7.5454963e-07 3.0739093e-06 2.4954424e-06 -3.3057028e-06 -0.0065321063 0 4153700 -0.00653211 -0.00653211 7.3747118e-07 3.0137456e-06 2.4465001e-06 -3.2478322e-06 -0.00653211 0 4153800 -0.0065321137 -0.0065321137 7.2086739e-07 2.9553805e-06 2.3990183e-06 -3.1917966e-06 -0.0065321137 0 4153900 -0.0065321174 -0.0065321174 7.0472537e-07 2.8987511e-06 2.352946e-06 -3.137521e-06 -0.0065321174 0 4154000 -0.006532121 -0.006532121 6.8903244e-07 2.8437969e-06 2.3082346e-06 -3.0849342e-06 -0.006532121 0 4154100 -0.0065321246 -0.0065321246 6.7377619e-07 2.7904599e-06 2.2648369e-06 -3.0339682e-06 -0.0065321246 0 4154200 -0.0065321281 -0.0065321281 6.5894445e-07 2.7386841e-06 2.2227077e-06 -2.9845584e-06 -0.0065321281 0 4154300 -0.0065321316 -0.0065321316 6.4452532e-07 2.6884156e-06 2.1818034e-06 -2.9366431e-06 -0.0065321316 0 4154400 -0.0065321351 -0.0065321351 6.3050714e-07 2.6396027e-06 2.1420822e-06 -2.8901634e-06 -0.0065321351 0 4154500 -0.0065321385 -0.0065321385 6.1687854e-07 2.5921955e-06 2.1035035e-06 -2.8450634e-06 -0.0065321385 0 4154600 -0.0065321419 -0.0065321419 6.0362837e-07 2.5461461e-06 2.0660287e-06 -2.8012896e-06 -0.0065321419 0 4154700 -0.0065321453 -0.0065321453 5.907458e-07 2.5014082e-06 2.0296201e-06 -2.758791e-06 -0.0065321453 0 4154800 -0.0065321486 -0.0065321486 5.7822022e-07 2.4579375e-06 1.994242e-06 -2.7175188e-06 -0.0065321486 0 4154900 -0.0065321519 -0.0065321519 5.6604131e-07 2.415691e-06 1.9598594e-06 -2.6774265e-06 -0.0065321519 0 4155000 -0.0065321552 -0.0065321552 5.54199e-07 2.3746277e-06 1.926439e-06 -2.6384697e-06 -0.0065321552 0 4155100 -0.0065321585 -0.0065321585 5.4268348e-07 2.3347077e-06 1.8939487e-06 -2.600606e-06 -0.0065321585 0 4155200 -0.0065321617 -0.0065321617 5.314852e-07 2.2958929e-06 1.8623574e-06 -2.5637947e-06 -0.0065321617 0 4155300 -0.0065321649 -0.0065321649 5.2059486e-07 2.2581465e-06 1.8316353e-06 -2.5279972e-06 -0.0065321649 0 4155400 -0.0065321681 -0.0065321681 5.100034e-07 2.2214329e-06 1.8017535e-06 -2.4931762e-06 -0.0065321681 0 4155500 -0.0065321712 -0.0065321712 4.9970204e-07 2.1857181e-06 1.7726843e-06 -2.4592963e-06 -0.0065321712 0 4155600 -0.0065321743 -0.0065321743 4.8968221e-07 2.150969e-06 1.7444011e-06 -2.4263234e-06 -0.0065321743 0 4155700 -0.0065321774 -0.0065321774 4.7993559e-07 2.117154e-06 1.716878e-06 -2.3942252e-06 -0.0065321774 0 4155800 -0.0065321805 -0.0065321805 4.7045409e-07 2.0842425e-06 1.6900902e-06 -2.3629705e-06 -0.0065321805 0 4155900 -0.0065321835 -0.0065321835 4.6122987e-07 2.0522051e-06 1.6640139e-06 -2.3325294e-06 -0.0065321835 0 4156000 -0.0065321866 -0.0065321866 4.5225527e-07 2.0210132e-06 1.6386259e-06 -2.3028733e-06 -0.0065321866 0 4156100 -0.0065321896 -0.0065321896 4.435229e-07 1.9906396e-06 1.613904e-06 -2.2739749e-06 -0.0065321896 0 4156200 -0.0065321925 -0.0065321925 4.3502556e-07 1.9610579e-06 1.5898267e-06 -2.245808e-06 -0.0065321925 0 4156300 -0.0065321955 -0.0065321955 4.2675625e-07 1.9322426e-06 1.5663734e-06 -2.2183473e-06 -0.0065321955 0 4156400 -0.0065321984 -0.0065321984 4.187082e-07 1.9041691e-06 1.5435242e-06 -2.1915687e-06 -0.0065321984 0 4156500 -0.0065322013 -0.0065322013 4.1087483e-07 1.8768139e-06 1.5212597e-06 -2.1654491e-06 -0.0065322013 0 4156600 -0.0065322042 -0.0065322042 4.0324975e-07 1.850154e-06 1.4995615e-06 -2.1399663e-06 -0.0065322042 0 4156700 -0.0065322071 -0.0065322071 3.9582677e-07 1.8241675e-06 1.4784116e-06 -2.1150989e-06 -0.0065322071 0 4156800 -0.00653221 -0.00653221 3.8859987e-07 1.7988332e-06 1.4577928e-06 -2.0908264e-06 -0.00653221 0 4156900 -0.0065322128 -0.0065322128 3.8156324e-07 1.7741305e-06 1.4376884e-06 -2.0671292e-06 -0.0065322128 0 4157000 -0.0065322156 -0.0065322156 3.7471121e-07 1.7500396e-06 1.4180824e-06 -2.0439884e-06 -0.0065322156 0 4157100 -0.0065322184 -0.0065322184 3.6803832e-07 1.7265416e-06 1.3989592e-06 -2.0213858e-06 -0.0065322184 0 4157200 -0.0065322212 -0.0065322212 3.6153922e-07 1.7036179e-06 1.3803038e-06 -1.999304e-06 -0.0065322212 0 4157300 -0.006532224 -0.006532224 3.5520881e-07 1.6812508e-06 1.3621018e-06 -1.9777262e-06 -0.006532224 0 4157400 -0.0065322267 -0.0065322267 3.4904205e-07 1.6594232e-06 1.3443392e-06 -1.9566363e-06 -0.0065322267 0 4157500 -0.0065322294 -0.0065322294 3.4303412e-07 1.6381186e-06 1.3270026e-06 -1.9360188e-06 -0.0065322294 0 4157600 -0.0065322321 -0.0065322321 3.3718033e-07 1.6173209e-06 1.3100789e-06 -1.9158588e-06 -0.0065322321 0 4157700 -0.0065322348 -0.0065322348 3.3147612e-07 1.5970146e-06 1.2935557e-06 -1.896142e-06 -0.0065322348 0 4157800 -0.0065322375 -0.0065322375 3.2591709e-07 1.577185e-06 1.2774207e-06 -1.8768545e-06 -0.0065322375 0 4157900 -0.0065322402 -0.0065322402 3.2049897e-07 1.5578176e-06 1.2616623e-06 -1.857983e-06 -0.0065322402 0 4158000 -0.0065322428 -0.0065322428 3.1521762e-07 1.5388985e-06 1.2462691e-06 -1.8395147e-06 -0.0065322428 0 4158100 -0.0065322454 -0.0065322454 3.1006902e-07 1.5204142e-06 1.2312303e-06 -1.8214374e-06 -0.0065322454 0 4158200 -0.006532248 -0.006532248 3.0504929e-07 1.5023519e-06 1.2165352e-06 -1.8037392e-06 -0.006532248 0 4158300 -0.0065322506 -0.0065322506 3.0015467e-07 1.484699e-06 1.2021736e-06 -1.7864086e-06 -0.0065322506 0 4158400 -0.0065322532 -0.0065322532 2.9538151e-07 1.4674433e-06 1.1881358e-06 -1.7694346e-06 -0.0065322532 0 4158500 -0.0065322558 -0.0065322558 2.9072625e-07 1.4505732e-06 1.1744121e-06 -1.7528066e-06 -0.0065322558 0 4158600 -0.0065322583 -0.0065322583 2.8618548e-07 1.4340774e-06 1.1609934e-06 -1.7365144e-06 -0.0065322583 0 4158700 -0.0065322608 -0.0065322608 2.8175589e-07 1.417945e-06 1.1478707e-06 -1.720548e-06 -0.0065322608 0 4158800 -0.0065322634 -0.0065322634 2.7743425e-07 1.4021653e-06 1.1350355e-06 -1.7048981e-06 -0.0065322634 0 4158900 -0.0065322659 -0.0065322659 2.7321745e-07 1.3867282e-06 1.1224795e-06 -1.6895553e-06 -0.0065322659 0 4159000 -0.0065322683 -0.0065322683 2.6910246e-07 1.3716237e-06 1.1101946e-06 -1.6745109e-06 -0.0065322683 0 4159100 -0.0065322708 -0.0065322708 2.6508637e-07 1.3568425e-06 1.098173e-06 -1.6597564e-06 -0.0065322708 0 4159200 -0.0065322733 -0.0065322733 2.6116633e-07 1.3423752e-06 1.0864072e-06 -1.6452834e-06 -0.0065322733 0 4159300 -0.0065322757 -0.0065322757 2.5733959e-07 1.3282129e-06 1.0748899e-06 -1.631084e-06 -0.0065322757 0 4159400 -0.0065322782 -0.0065322782 2.5360352e-07 1.3143469e-06 1.0636142e-06 -1.6171505e-06 -0.0065322782 0 4159500 -0.0065322806 -0.0065322806 2.4995549e-07 1.300769e-06 1.0525731e-06 -1.6034756e-06 -0.0065322806 0 4159600 -0.006532283 -0.006532283 2.4639305e-07 1.287471e-06 1.0417602e-06 -1.590052e-06 -0.006532283 0 4159700 -0.0065322854 -0.0065322854 2.4291374e-07 1.2744451e-06 1.031169e-06 -1.5768729e-06 -0.0065322854 0 4159800 -0.0065322878 -0.0065322878 2.3951523e-07 1.2616838e-06 1.0207934e-06 -1.5639315e-06 -0.0065322878 0 4159900 -0.0065322901 -0.0065322901 2.3619525e-07 1.2491797e-06 1.0106275e-06 -1.5512214e-06 -0.0065322901 0 4160000 -0.0065322925 -0.0065322925 2.3295158e-07 1.2369258e-06 1.0006653e-06 -1.5387364e-06 -0.0065322925 0 4160100 -0.0065322948 -0.0065322948 2.297821e-07 1.2249152e-06 9.909015e-07 -1.5264704e-06 -0.0065322948 0 4160126 -0.0065322954 -0.0065322954 2.2896993e-07 1.2218315e-06 9.8839471e-07 -1.5233164e-06 -0.0065322954 0 Loop time of 43.9349 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653192688715 -0.00653229541021 -0.00653229543354 Force two-norm initial, final = 2.75467e-05 4.82966e-06 Force max component initial, final = 2.59357e-05 9.47641e-07 Final line search alpha, max atom move = 1 9.47641e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.774 | 39.774 | 39.774 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9216 | 0.9216 | 0.9216 | 0.0 | 2.10 Output | 0.044296 | 0.044296 | 0.044296 | 0.0 | 0.10 Modify | 0.080286 | 0.080286 | 0.080286 | 0.0 | 0.18 Other | | 3.115 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4160126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4160126 -0.0065311391 -0.0065311391 0.0017126346 -0.0013421368 0.00015629933 0.0063237411 -0.0065311391 0 4160200 -0.0065311441 -0.0065311441 1.3671544e-06 -1.1460086e-05 6.1582198e-06 9.4033295e-06 -0.0065311441 0 4160300 -0.0065311484 -0.0065311484 1.2414272e-06 4.6413512e-06 3.6027457e-06 -4.5198152e-06 -0.0065311484 0 4160400 -0.0065311525 -0.0065311525 1.2109211e-06 4.5539968e-06 3.4913378e-06 -4.4125713e-06 -0.0065311525 0 4160500 -0.0065311566 -0.0065311566 1.1812e-06 4.4423439e-06 3.4056591e-06 -4.3044029e-06 -0.0065311566 0 4160600 -0.0065311606 -0.0065311606 1.1522341e-06 4.3343194e-06 3.3228665e-06 -4.2004837e-06 -0.0065311606 0 4160700 -0.0065311645 -0.0065311645 1.1240117e-06 4.2298572e-06 3.2427883e-06 -4.1006103e-06 -0.0065311645 0 4160800 -0.0065311684 -0.0065311684 1.0965207e-06 4.128826e-06 3.1653252e-06 -4.0045891e-06 -0.0065311684 0 4160900 -0.0065311722 -0.0065311722 1.0697481e-06 4.0310995e-06 3.090382e-06 -3.9122371e-06 -0.0065311722 0 4161000 -0.0065311759 -0.0065311759 1.0436807e-06 3.9365564e-06 3.0178672e-06 -3.8233814e-06 -0.0065311759 0 4161100 -0.0065311796 -0.0065311796 1.0183049e-06 3.8450804e-06 2.9476931e-06 -3.7378587e-06 -0.0065311796 0 4161200 -0.0065311832 -0.0065311832 9.9360675e-07 3.7565596e-06 2.8797749e-06 -3.6555143e-06 -0.0065311832 0 4161300 -0.0065311867 -0.0065311867 9.6957202e-07 3.6708864e-06 2.8140316e-06 -3.5762019e-06 -0.0065311867 0 4161400 -0.0065311902 -0.0065311902 9.4618645e-07 3.5879577e-06 2.7503849e-06 -3.4997832e-06 -0.0065311902 0 4161500 -0.0065311936 -0.0065311936 9.2343562e-07 3.5076741e-06 2.6887597e-06 -3.426127e-06 -0.0065311936 0 4161600 -0.006531197 -0.006531197 9.0130503e-07 3.4299404e-06 2.6290838e-06 -3.3551092e-06 -0.006531197 0 4161700 -0.0065312003 -0.0065312003 8.7978022e-07 3.3546649e-06 2.5712877e-06 -3.286612e-06 -0.0065312003 0 4161800 -0.0065312036 -0.0065312036 8.5884673e-07 3.2817595e-06 2.5153046e-06 -3.2205239e-06 -0.0065312036 0 4161900 -0.0065312069 -0.0065312069 8.3849017e-07 3.2111394e-06 2.4610701e-06 -3.156739e-06 -0.0065312069 0 4162000 -0.0065312101 -0.0065312101 8.1869626e-07 3.1427232e-06 2.4085224e-06 -3.0951569e-06 -0.0065312101 0 4162100 -0.0065312132 -0.0065312132 7.9945082e-07 3.0764327e-06 2.3576021e-06 -3.0356823e-06 -0.0065312132 0 4162200 -0.0065312164 -0.0065312164 7.8073985e-07 3.0121924e-06 2.3082518e-06 -2.9782247e-06 -0.0065312164 0 4162300 -0.0065312195 -0.0065312195 7.6254948e-07 2.9499301e-06 2.2604165e-06 -2.9226981e-06 -0.0065312195 0 4162400 -0.0065312225 -0.0065312225 7.4486608e-07 2.8895759e-06 2.2140432e-06 -2.8690209e-06 -0.0065312225 0 4162500 -0.0065312255 -0.0065312255 7.2767616e-07 2.831063e-06 2.1690808e-06 -2.8171153e-06 -0.0065312255 0 4162600 -0.0065312285 -0.0065312285 7.1096649e-07 2.7743268e-06 2.1254803e-06 -2.7669076e-06 -0.0065312285 0 4162700 -0.0065312315 -0.0065312315 6.9472407e-07 2.7193052e-06 2.0831944e-06 -2.7183274e-06 -0.0065312315 0 4162800 -0.0065312344 -0.0065312344 6.789361e-07 2.6659387e-06 2.0421775e-06 -2.6713079e-06 -0.0065312344 0 4162900 -0.0065312373 -0.0065312373 6.6359007e-07 2.6141698e-06 2.0023859e-06 -2.6257855e-06 -0.0065312373 0 4163000 -0.0065312402 -0.0065312402 6.4867368e-07 2.5639431e-06 1.9637774e-06 -2.5816995e-06 -0.0065312402 0 4163100 -0.006531243 -0.006531243 6.3417493e-07 2.5152055e-06 1.9263114e-06 -2.5389921e-06 -0.006531243 0 4163200 -0.0065312458 -0.0065312458 6.2008203e-07 2.4679057e-06 1.8899488e-06 -2.4976085e-06 -0.0065312458 0 4163300 -0.0065312486 -0.0065312486 6.0638349e-07 2.4219945e-06 1.8546519e-06 -2.457496e-06 -0.0065312486 0 4163400 -0.0065312514 -0.0065312514 5.9306807e-07 2.3774244e-06 1.8203845e-06 -2.4186047e-06 -0.0065312514 0 4163500 -0.0065312541 -0.0065312541 5.801248e-07 2.3341496e-06 1.7871116e-06 -2.3808867e-06 -0.0065312541 0 4163600 -0.0065312569 -0.0065312569 5.6754296e-07 2.2921261e-06 1.7547995e-06 -2.3442967e-06 -0.0065312569 0 4163700 -0.0065312595 -0.0065312595 5.5531211e-07 2.2513115e-06 1.7234159e-06 -2.3087911e-06 -0.0065312595 0 4163800 -0.0065312622 -0.0065312622 5.4342205e-07 2.211665e-06 1.6929294e-06 -2.2743283e-06 -0.0065312622 0 4163900 -0.0065312649 -0.0065312649 5.3186289e-07 2.1731473e-06 1.6633101e-06 -2.2408688e-06 -0.0065312649 0 4164000 -0.0065312675 -0.0065312675 5.2062493e-07 2.1357204e-06 1.6345289e-06 -2.2083746e-06 -0.0065312675 0 4164100 -0.0065312701 -0.0065312701 5.0969876e-07 2.0993479e-06 1.6065579e-06 -2.1768095e-06 -0.0065312701 0 4164200 -0.0065312727 -0.0065312727 4.9907522e-07 2.0639946e-06 1.57937e-06 -2.1461389e-06 -0.0065312727 0 4164300 -0.0065312753 -0.0065312753 4.8874541e-07 2.0296266e-06 1.5529394e-06 -2.1163298e-06 -0.0065312753 0 4164400 -0.0065312778 -0.0065312778 4.7870065e-07 1.9962111e-06 1.5272411e-06 -2.0873503e-06 -0.0065312778 0 4164500 -0.0065312804 -0.0065312804 4.6893251e-07 1.9637169e-06 1.5022509e-06 -2.0591702e-06 -0.0065312804 0 4164600 -0.0065312829 -0.0065312829 4.5943279e-07 1.9321134e-06 1.4779456e-06 -2.0317606e-06 -0.0065312829 0 4164700 -0.0065312854 -0.0065312854 4.5019352e-07 1.9013715e-06 1.4543026e-06 -2.0050935e-06 -0.0065312854 0 4164800 -0.0065312878 -0.0065312878 4.4120698e-07 1.8714629e-06 1.4313005e-06 -1.9791425e-06 -0.0065312878 0 4164900 -0.0065312903 -0.0065312903 4.3246564e-07 1.8423605e-06 1.4089184e-06 -1.9538819e-06 -0.0065312903 0 4165000 -0.0065312928 -0.0065312928 4.239622e-07 1.814038e-06 1.3871361e-06 -1.9292875e-06 -0.0065312928 0 4165100 -0.0065312952 -0.0065312952 4.1568959e-07 1.7864702e-06 1.3659343e-06 -1.9053358e-06 -0.0065312952 0 4165200 -0.0065312976 -0.0065312976 4.076409e-07 1.7596327e-06 1.3452943e-06 -1.8820043e-06 -0.0065312976 0 4165300 -0.0065313 -0.0065313 3.9980948e-07 1.733502e-06 1.325198e-06 -1.8592716e-06 -0.0065313 0 4165400 -0.0065313024 -0.0065313024 3.9218884e-07 1.7080555e-06 1.305628e-06 -1.8371169e-06 -0.0065313024 0 4165500 -0.0065313047 -0.0065313047 3.8477268e-07 1.6832711e-06 1.2865675e-06 -1.8155206e-06 -0.0065313047 0 4165600 -0.0065313071 -0.0065313071 3.7755492e-07 1.6591279e-06 1.2680004e-06 -1.7944635e-06 -0.0065313071 0 4165700 -0.0065313094 -0.0065313094 3.7052963e-07 1.6356054e-06 1.2499109e-06 -1.7739274e-06 -0.0065313094 0 4165800 -0.0065313118 -0.0065313118 3.6369108e-07 1.6126841e-06 1.232284e-06 -1.7538949e-06 -0.0065313118 0 4165900 -0.0065313141 -0.0065313141 3.5703369e-07 1.5903449e-06 1.2151051e-06 -1.734349e-06 -0.0065313141 0 4166000 -0.0065313164 -0.0065313164 3.5055207e-07 1.5685696e-06 1.1983602e-06 -1.7152736e-06 -0.0065313164 0 4166100 -0.0065313187 -0.0065313187 3.44241e-07 1.5473405e-06 1.1820357e-06 -1.6966532e-06 -0.0065313187 0 4166200 -0.0065313209 -0.0065313209 3.380954e-07 1.5266406e-06 1.1661185e-06 -1.6784729e-06 -0.0065313209 0 4166300 -0.0065313232 -0.0065313232 3.3211034e-07 1.5064534e-06 1.150596e-06 -1.6607183e-06 -0.0065313232 0 4166400 -0.0065313254 -0.0065313254 3.2628105e-07 1.4867629e-06 1.1354559e-06 -1.6433757e-06 -0.0065313254 0 4166500 -0.0065313277 -0.0065313277 3.2060294e-07 1.467554e-06 1.1206865e-06 -1.6264316e-06 -0.0065313277 0 4166600 -0.0065313299 -0.0065313299 3.1507149e-07 1.4488117e-06 1.1062763e-06 -1.6098735e-06 -0.0065313299 0 4166700 -0.0065313321 -0.0065313321 3.096824e-07 1.4305218e-06 1.0922144e-06 -1.593689e-06 -0.0065313321 0 4166800 -0.0065313343 -0.0065313343 3.0443144e-07 1.4126704e-06 1.0784901e-06 -1.5778662e-06 -0.0065313343 0 4166900 -0.0065313365 -0.0065313365 2.9931453e-07 1.3952443e-06 1.0650932e-06 -1.5623939e-06 -0.0065313365 0 4167000 -0.0065313386 -0.0065313386 2.9432774e-07 1.3782305e-06 1.0520139e-06 -1.5472611e-06 -0.0065313386 0 4167100 -0.0065313408 -0.0065313408 2.8946722e-07 1.3616165e-06 1.0392424e-06 -1.5324572e-06 -0.0065313408 0 4167200 -0.0065313429 -0.0065313429 2.8472927e-07 1.3453904e-06 1.0267695e-06 -1.5179721e-06 -0.0065313429 0 4167300 -0.0065313451 -0.0065313451 2.801103e-07 1.3295405e-06 1.0145864e-06 -1.5037961e-06 -0.0065313451 0 4167400 -0.0065313472 -0.0065313472 2.7560682e-07 1.3140557e-06 1.0026844e-06 -1.4899196e-06 -0.0065313472 0 4167500 -0.0065313493 -0.0065313493 2.7121546e-07 1.2989249e-06 9.9105502e-07 -1.4763336e-06 -0.0065313493 0 4167600 -0.0065313514 -0.0065313514 2.6693295e-07 1.2841378e-06 9.7969035e-07 -1.4630294e-06 -0.0065313514 0 4167700 -0.0065313535 -0.0065313535 2.6275613e-07 1.2696843e-06 9.6858252e-07 -1.4499984e-06 -0.0065313535 0 4167800 -0.0065313556 -0.0065313556 2.5868191e-07 1.2555545e-06 9.57724e-07 -1.4372327e-06 -0.0065313556 0 4167900 -0.0065313577 -0.0065313577 2.5470734e-07 1.2417389e-06 9.4710751e-07 -1.4247244e-06 -0.0065313577 0 4168000 -0.0065313597 -0.0065313597 2.5082952e-07 1.2282284e-06 9.3672597e-07 -1.4124658e-06 -0.0065313597 0 4168100 -0.0065313618 -0.0065313618 2.4704567e-07 1.2150141e-06 9.265726e-07 -1.4004497e-06 -0.0065313618 0 4168200 -0.0065313638 -0.0065313638 2.4335308e-07 1.2020875e-06 9.1664077e-07 -1.388669e-06 -0.0065313638 0 4168300 -0.0065313659 -0.0065313659 2.3974913e-07 1.1894403e-06 9.0692413e-07 -1.377117e-06 -0.0065313659 0 4168400 -0.0065313679 -0.0065313679 2.3623129e-07 1.1770645e-06 8.9741652e-07 -1.3657871e-06 -0.0065313679 0 4168500 -0.0065313699 -0.0065313699 2.3279708e-07 1.1649522e-06 8.8811196e-07 -1.354673e-06 -0.0065313699 0 4168600 -0.0065313719 -0.0065313719 2.2944413e-07 1.1530962e-06 8.7900467e-07 -1.3437684e-06 -0.0065313719 0 4168700 -0.0065313739 -0.0065313739 2.2617012e-07 1.141489e-06 8.7008908e-07 -1.3330677e-06 -0.0065313739 0 4168800 -0.0065313759 -0.0065313759 2.2297283e-07 1.1301237e-06 8.6135979e-07 -1.322565e-06 -0.0065313759 0 4168900 -0.0065313779 -0.0065313779 2.1985007e-07 1.1189934e-06 8.5281157e-07 -1.3122548e-06 -0.0065313779 0 4169000 -0.0065313798 -0.0065313798 2.1679975e-07 1.1080917e-06 8.4443935e-07 -1.3021318e-06 -0.0065313798 0 4169100 -0.0065313818 -0.0065313818 2.1381982e-07 1.0974121e-06 8.3623825e-07 -1.2921909e-06 -0.0065313818 0 4169200 -0.0065313837 -0.0065313837 2.1090831e-07 1.0869485e-06 8.2820351e-07 -1.2824271e-06 -0.0065313837 0 4169300 -0.0065313857 -0.0065313857 2.0806331e-07 1.076695e-06 8.2033056e-07 -1.2728356e-06 -0.0065313857 0 4169400 -0.0065313876 -0.0065313876 2.0528297e-07 1.0666457e-06 8.1261495e-07 -1.2634117e-06 -0.0065313876 0 4169500 -0.0065313895 -0.0065313895 2.0256549e-07 1.0567951e-06 8.0505238e-07 -1.254151e-06 -0.0065313895 0 4169600 -0.0065313914 -0.0065313914 1.9990913e-07 1.0471378e-06 7.9763869e-07 -1.2450491e-06 -0.0065313914 0 4169700 -0.0065313933 -0.0065313933 1.9731218e-07 1.0376685e-06 7.9036984e-07 -1.2361018e-06 -0.0065313933 0 4169800 -0.0065313952 -0.0065313952 1.9477301e-07 1.0283822e-06 7.8324191e-07 -1.2273051e-06 -0.0065313952 0 4169900 -0.0065313971 -0.0065313971 1.9229005e-07 1.019274e-06 7.7625115e-07 -1.218655e-06 -0.0065313971 0 4170000 -0.006531399 -0.006531399 1.8986175e-07 1.0103391e-06 7.6939386e-07 -1.2101477e-06 -0.006531399 0 4170100 -0.0065314009 -0.0065314009 1.8748662e-07 1.0015729e-06 7.6266652e-07 -1.2017796e-06 -0.0065314009 0 4170126 -0.0065314013 -0.0065314013 1.8687762e-07 9.9932076e-07 7.6093827e-07 -1.1996262e-06 -0.0065314013 0 Loop time of 43.9189 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653113908949 -0.0065314013256 -0.00653140134423 Force two-norm initial, final = 1.8381e-05 4.31684e-06 Force max component initial, final = 1.67542e-05 8.26947e-07 Final line search alpha, max atom move = 1 8.26947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.813 | 39.813 | 39.813 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70992 | 0.70992 | 0.70992 | 0.0 | 1.62 Output | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.01 Modify | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.12 Other | | 3.341 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4170126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4170126 -0.0065307737 -0.0065307737 0.00093832379 -0.00052003631 0.00012239944 0.0032126082 -0.0065307737 0 4170200 -0.006530776 -0.006530776 8.0887583e-07 -4.6228442e-06 2.6680506e-06 4.3814211e-06 -0.006530776 0 4170300 -0.0065307785 -0.0065307785 7.4301196e-07 2.7150183e-06 2.043488e-06 -2.5294704e-06 -0.0065307785 0 4170400 -0.006530781 -0.006530781 7.2514866e-07 2.6683041e-06 1.989822e-06 -2.4826801e-06 -0.006530781 0 4170500 -0.0065307834 -0.0065307834 7.0779669e-07 2.6112183e-06 1.9470811e-06 -2.4349094e-06 -0.0065307834 0 4170600 -0.0065307858 -0.0065307858 6.9093458e-07 2.5558826e-06 1.9056966e-06 -2.3887755e-06 -0.0065307858 0 4170700 -0.0065307882 -0.0065307882 6.745493e-07 2.5022648e-06 1.865593e-06 -2.3442099e-06 -0.0065307882 0 4170800 -0.0065307905 -0.0065307905 6.5862802e-07 2.4503048e-06 1.8267256e-06 -2.3011463e-06 -0.0065307905 0 4170900 -0.0065307928 -0.0065307928 6.4315815e-07 2.3999447e-06 1.7890515e-06 -2.2595218e-06 -0.0065307928 0 4171000 -0.0065307951 -0.0065307951 6.2812732e-07 2.3511289e-06 1.7525295e-06 -2.2192765e-06 -0.0065307951 0 4171100 -0.0065307974 -0.0065307974 6.1352337e-07 2.3038037e-06 1.7171199e-06 -2.1803534e-06 -0.0065307974 0 4171200 -0.0065307997 -0.0065307997 5.9933441e-07 2.2579174e-06 1.6827842e-06 -2.1426983e-06 -0.0065307997 0 4171300 -0.0065308019 -0.0065308019 5.8554877e-07 2.2134203e-06 1.6494856e-06 -2.1062596e-06 -0.0065308019 0 4171400 -0.0065308041 -0.0065308041 5.7215507e-07 2.1702645e-06 1.6171886e-06 -2.0709879e-06 -0.0065308041 0 4171500 -0.0065308063 -0.0065308063 5.5914214e-07 2.1284039e-06 1.5858588e-06 -2.0368363e-06 -0.0065308063 0 4171600 -0.0065308085 -0.0065308085 5.4649909e-07 2.0877941e-06 1.5554634e-06 -2.0037602e-06 -0.0065308085 0 4171700 -0.0065308107 -0.0065308107 5.3421526e-07 2.0483922e-06 1.5259704e-06 -1.9717169e-06 -0.0065308107 0 4171800 -0.0065308128 -0.0065308128 5.2228028e-07 2.0101572e-06 1.4973493e-06 -1.9406657e-06 -0.0065308128 0 4171900 -0.0065308149 -0.0065308149 5.10684e-07 1.9730491e-06 1.4695706e-06 -1.9105677e-06 -0.0065308149 0 4172000 -0.006530817 -0.006530817 4.9941655e-07 1.9370299e-06 1.4426056e-06 -1.8813859e-06 -0.006530817 0 4172100 -0.0065308191 -0.0065308191 4.8846828e-07 1.9020626e-06 1.4164272e-06 -1.8530849e-06 -0.0065308191 0 4172200 -0.0065308212 -0.0065308212 4.7782982e-07 1.8681117e-06 1.3910087e-06 -1.8256309e-06 -0.0065308212 0 4172300 -0.0065308233 -0.0065308233 4.6749203e-07 1.835143e-06 1.3663247e-06 -1.7989916e-06 -0.0065308233 0 4172400 -0.0065308253 -0.0065308253 4.5744602e-07 1.8031236e-06 1.3423506e-06 -1.7731361e-06 -0.0065308253 0 4172500 -0.0065308274 -0.0065308274 4.4768313e-07 1.7720215e-06 1.3190628e-06 -1.7480349e-06 -0.0065308274 0 4172600 -0.0065308294 -0.0065308294 4.3819493e-07 1.7418062e-06 1.2964384e-06 -1.7236597e-06 -0.0065308294 0 4172700 -0.0065308314 -0.0065308314 4.2897326e-07 1.7124481e-06 1.2744554e-06 -1.6999837e-06 -0.0065308314 0 4172800 -0.0065308334 -0.0065308334 4.2001013e-07 1.6839187e-06 1.2530925e-06 -1.6769808e-06 -0.0065308334 0 4172900 -0.0065308354 -0.0065308354 4.1129783e-07 1.6561906e-06 1.2323293e-06 -1.6546264e-06 -0.0065308354 0 4173000 -0.0065308374 -0.0065308374 4.0282884e-07 1.6292374e-06 1.212146e-06 -1.6328968e-06 -0.0065308374 0 4173100 -0.0065308393 -0.0065308393 3.9459586e-07 1.6030334e-06 1.1925236e-06 -1.6117694e-06 -0.0065308393 0 4173200 -0.0065308413 -0.0065308413 3.8659179e-07 1.5775541e-06 1.1734437e-06 -1.5912224e-06 -0.0065308413 0 4173300 -0.0065308432 -0.0065308432 3.7880975e-07 1.5527757e-06 1.1548886e-06 -1.571235e-06 -0.0065308432 0 4173400 -0.0065308451 -0.0065308451 3.7124307e-07 1.5286753e-06 1.1368412e-06 -1.5517873e-06 -0.0065308451 0 4173500 -0.0065308471 -0.0065308471 3.6388525e-07 1.5052309e-06 1.119285e-06 -1.5328602e-06 -0.0065308471 0 4173600 -0.006530849 -0.006530849 3.5672999e-07 1.4824212e-06 1.1022041e-06 -1.5144352e-06 -0.006530849 0 4173700 -0.0065308509 -0.0065308509 3.4977121e-07 1.4602255e-06 1.0855831e-06 -1.4964949e-06 -0.0065308509 0 4173800 -0.0065308527 -0.0065308527 3.4300296e-07 1.438624e-06 1.0694072e-06 -1.4790223e-06 -0.0065308527 0 4173900 -0.0065308546 -0.0065308546 3.364195e-07 1.4175977e-06 1.0536621e-06 -1.4620014e-06 -0.0065308546 0 4174000 -0.0065308565 -0.0065308565 3.3001526e-07 1.3971281e-06 1.0383341e-06 -1.4454164e-06 -0.0065308565 0 4174100 -0.0065308583 -0.0065308583 3.2378484e-07 1.3771973e-06 1.0234098e-06 -1.4292526e-06 -0.0065308583 0 4174200 -0.0065308602 -0.0065308602 3.17723e-07 1.3577882e-06 1.0088763e-06 -1.4134955e-06 -0.0065308602 0 4174300 -0.006530862 -0.006530862 3.1182464e-07 1.3388842e-06 9.9472127e-07 -1.3981315e-06 -0.006530862 0 4174400 -0.0065308638 -0.0065308638 3.0608485e-07 1.3204692e-06 9.8093271e-07 -1.3831474e-06 -0.0065308638 0 4174500 -0.0065308657 -0.0065308657 3.0049885e-07 1.3025278e-06 9.6749907e-07 -1.3685303e-06 -0.0065308657 0 4174600 -0.0065308675 -0.0065308675 2.9506202e-07 1.2850451e-06 9.5440917e-07 -1.3542682e-06 -0.0065308675 0 4174700 -0.0065308693 -0.0065308693 2.8976987e-07 1.2680066e-06 9.4165223e-07 -1.3403493e-06 -0.0065308693 0 4174800 -0.0065308711 -0.0065308711 2.8461806e-07 1.2513986e-06 9.2921787e-07 -1.3267622e-06 -0.0065308711 0 4174900 -0.0065308728 -0.0065308728 2.7960237e-07 1.2352074e-06 9.17096e-07 -1.3134963e-06 -0.0065308728 0 4175000 -0.0065308746 -0.0065308746 2.7471872e-07 1.2194202e-06 9.0527692e-07 -1.3005409e-06 -0.0065308746 0 4175100 -0.0065308764 -0.0065308764 2.6996316e-07 1.2040244e-06 8.9375128e-07 -1.2878862e-06 -0.0065308764 0 4175200 -0.0065308781 -0.0065308781 2.6533186e-07 1.1890079e-06 8.8251e-07 -1.2755223e-06 -0.0065308781 0 4175300 -0.0065308799 -0.0065308799 2.6082109e-07 1.1743591e-06 8.7154433e-07 -1.2634401e-06 -0.0065308799 0 4175400 -0.0065308816 -0.0065308816 2.5642728e-07 1.1600666e-06 8.6084584e-07 -1.2516306e-06 -0.0065308816 0 4175500 -0.0065308834 -0.0065308834 2.5214692e-07 1.1461196e-06 8.5040633e-07 -1.2400851e-06 -0.0065308834 0 4175600 -0.0065308851 -0.0065308851 2.4797665e-07 1.1325075e-06 8.4021795e-07 -1.2287954e-06 -0.0065308851 0 4175700 -0.0065308868 -0.0065308868 2.4391321e-07 1.1192201e-06 8.3027305e-07 -1.2177535e-06 -0.0065308868 0 4175800 -0.0065308885 -0.0065308885 2.3995342e-07 1.1062476e-06 8.2056429e-07 -1.2069516e-06 -0.0065308885 0 4175900 -0.0065308902 -0.0065308902 2.360942e-07 1.0935805e-06 8.1108451e-07 -1.1963825e-06 -0.0065308902 0 4176000 -0.0065308919 -0.0065308919 2.323326e-07 1.0812097e-06 8.0182686e-07 -1.1860387e-06 -0.0065308919 0 4176100 -0.0065308936 -0.0065308936 2.2866572e-07 1.0691262e-06 7.9278469e-07 -1.1759137e-06 -0.0065308936 0 4176200 -0.0065308953 -0.0065308953 2.250908e-07 1.0573214e-06 7.8395157e-07 -1.1660006e-06 -0.0065308953 0 4176300 -0.006530897 -0.006530897 2.2160511e-07 1.0457871e-06 7.7532125e-07 -1.156293e-06 -0.006530897 0 4176400 -0.0065308986 -0.0065308986 2.1820605e-07 1.0345152e-06 7.6688778e-07 -1.1467848e-06 -0.0065308986 0 4176500 -0.0065309003 -0.0065309003 2.1489108e-07 1.0234981e-06 7.5864531e-07 -1.1374701e-06 -0.0065309003 0 4176600 -0.0065309019 -0.0065309019 2.1165773e-07 1.0127281e-06 7.5058822e-07 -1.1283431e-06 -0.0065309019 0 4176700 -0.0065309036 -0.0065309036 2.0850365e-07 1.0021981e-06 7.4271112e-07 -1.1193982e-06 -0.0065309036 0 4176800 -0.0065309052 -0.0065309052 2.0542652e-07 9.9190099e-07 7.3500871e-07 -1.1106301e-06 -0.0065309052 0 4176900 -0.0065309069 -0.0065309069 2.0242411e-07 9.8183007e-07 7.2747594e-07 -1.1020337e-06 -0.0065309069 0 4177000 -0.0065309085 -0.0065309085 1.9949425e-07 9.7197875e-07 7.2010785e-07 -1.0936039e-06 -0.0065309085 0 4177100 -0.0065309101 -0.0065309101 1.9663486e-07 9.6234071e-07 7.1289975e-07 -1.0853359e-06 -0.0065309101 0 4177200 -0.0065309117 -0.0065309117 1.938439e-07 9.529098e-07 7.05847e-07 -1.0772251e-06 -0.0065309117 0 4177300 -0.0065309133 -0.0065309133 1.911194e-07 9.4368007e-07 6.9894515e-07 -1.069267e-06 -0.0065309133 0 4177400 -0.0065309149 -0.0065309149 1.8845949e-07 9.3464582e-07 6.9218993e-07 -1.0614573e-06 -0.0065309149 0 4177500 -0.0065309165 -0.0065309165 1.8586227e-07 9.2580145e-07 6.8557713e-07 -1.0537918e-06 -0.0065309165 0 4177600 -0.0065309181 -0.0065309181 1.83326e-07 9.1714162e-07 6.7910275e-07 -1.0462664e-06 -0.0065309181 0 4177700 -0.0065309197 -0.0065309197 1.8084891e-07 9.086611e-07 6.7276286e-07 -1.0388772e-06 -0.0065309197 0 4177800 -0.0065309212 -0.0065309212 1.7842936e-07 9.0035489e-07 6.6655372e-07 -1.0316205e-06 -0.0065309212 0 4177900 -0.0065309228 -0.0065309228 1.7606568e-07 8.9221807e-07 6.6047164e-07 -1.0244927e-06 -0.0065309228 0 4178000 -0.0065309244 -0.0065309244 1.7375633e-07 8.8424594e-07 6.5451309e-07 -1.01749e-06 -0.0065309244 0 4178100 -0.0065309259 -0.0065309259 1.7149978e-07 8.7643395e-07 6.4867467e-07 -1.0106093e-06 -0.0065309259 0 4178200 -0.0065309275 -0.0065309275 1.6929453e-07 8.6877765e-07 6.4295303e-07 -1.0038471e-06 -0.0065309275 0 4178300 -0.006530929 -0.006530929 1.6713916e-07 8.612728e-07 6.3734497e-07 -9.9720029e-07 -0.006530929 0 4178400 -0.0065309306 -0.0065309306 1.6503229e-07 8.5391521e-07 6.318474e-07 -9.9066575e-07 -0.0065309306 0 4178500 -0.0065309321 -0.0065309321 1.6297254e-07 8.4670089e-07 6.2645727e-07 -9.8424052e-07 -0.0065309321 0 4178600 -0.0065309336 -0.0065309336 1.6095864e-07 8.3962594e-07 6.2117169e-07 -9.7792171e-07 -0.0065309336 0 4178700 -0.0065309351 -0.0065309351 1.589893e-07 8.3268659e-07 6.1598782e-07 -9.7170652e-07 -0.0065309351 0 4178800 -0.0065309367 -0.0065309367 1.570633e-07 8.2587921e-07 6.1090293e-07 -9.6559223e-07 -0.0065309367 0 4178900 -0.0065309382 -0.0065309382 1.5517946e-07 8.1920024e-07 6.0591438e-07 -9.5957623e-07 -0.0065309382 0 4179000 -0.0065309397 -0.0065309397 1.5333662e-07 8.1264628e-07 6.0101958e-07 -9.53656e-07 -0.0065309397 0 4179100 -0.0065309412 -0.0065309412 1.5153367e-07 8.0621401e-07 5.9621606e-07 -9.4782907e-07 -0.0065309412 0 4179200 -0.0065309427 -0.0065309427 1.4976951e-07 7.999002e-07 5.9150139e-07 -9.4209307e-07 -0.0065309427 0 4179300 -0.0065309441 -0.0065309441 1.480431e-07 7.9370174e-07 5.8687323e-07 -9.3644568e-07 -0.0065309441 0 4179400 -0.0065309456 -0.0065309456 1.463534e-07 7.876156e-07 5.8232931e-07 -9.3088471e-07 -0.0065309456 0 4179500 -0.0065309471 -0.0065309471 1.4469946e-07 7.8163888e-07 5.7786747e-07 -9.2540795e-07 -0.0065309471 0 4179600 -0.0065309486 -0.0065309486 1.430803e-07 7.7576871e-07 5.7348553e-07 -9.2001334e-07 -0.0065309486 0 4179700 -0.00653095 -0.00653095 1.41495e-07 7.7000237e-07 5.6918148e-07 -9.1469884e-07 -0.00653095 0 4179800 -0.0065309515 -0.0065309515 1.3994264e-07 7.6433717e-07 5.6495327e-07 -9.094625e-07 -0.0065309515 0 4179900 -0.0065309529 -0.0065309529 1.3842237e-07 7.5877053e-07 5.6079898e-07 -9.043024e-07 -0.0065309529 0 4180000 -0.0065309544 -0.0065309544 1.3693332e-07 7.5329993e-07 5.5671672e-07 -8.992167e-07 -0.0065309544 0 4180100 -0.0065309558 -0.0065309558 1.3547468e-07 7.4792297e-07 5.5270468e-07 -8.9420362e-07 -0.0065309558 0 4180126 -0.0065309562 -0.0065309562 1.3510031e-07 7.4654001e-07 5.5167284e-07 -8.929119e-07 -0.0065309562 0 Loop time of 43.8229 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653077374621 -0.00653095620419 -0.00653095621859 Force two-norm initial, final = 9.99019e-06 3.79564e-06 Force max component initial, final = 8.51272e-06 7.01869e-07 Final line search alpha, max atom move = 1 7.01869e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.346 | 39.346 | 39.346 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1615 | 1.1615 | 1.1615 | 0.0 | 2.65 Output | 0.003381 | 0.003381 | 0.003381 | 0.0 | 0.01 Modify | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.07 Other | | 3.281 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4180126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4180126 -0.0065309301 -0.0065309301 3.949039e-05 -3.4261689e-05 2.2427556e-05 0.0001303053 -0.0065309301 0 4180200 -0.0065309312 -0.0065309312 1.6061391e-07 3.1516999e-07 8.2128935e-07 -6.5461762e-07 -0.0065309312 0 4180300 -0.0065309326 -0.0065309326 1.5665127e-07 8.045713e-07 5.9580966e-07 -9.3042715e-07 -0.0065309326 0 4180400 -0.006530934 -0.006530934 1.545975e-07 7.9859746e-07 5.8964523e-07 -9.2445019e-07 -0.006530934 0 4180500 -0.0065309355 -0.0065309355 1.525928e-07 7.917326e-07 5.8451946e-07 -9.1847366e-07 -0.0065309355 0 4180600 -0.0065309369 -0.0065309369 1.5063557e-07 7.8500634e-07 5.7950224e-07 -9.1260187e-07 -0.0065309369 0 4180700 -0.0065309383 -0.0065309383 1.4872442e-07 7.7841736e-07 5.7458783e-07 -9.0683192e-07 -0.0065309383 0 4180800 -0.0065309398 -0.0065309398 1.4685802e-07 7.7196176e-07 5.6977331e-07 -9.01161e-07 -0.0065309398 0 4180900 -0.0065309412 -0.0065309412 1.4503509e-07 7.6563577e-07 5.6505587e-07 -8.9558637e-07 -0.0065309412 0 4181000 -0.0065309426 -0.0065309426 1.4325435e-07 7.5943572e-07 5.6043274e-07 -8.9010542e-07 -0.0065309426 0 4181100 -0.006530944 -0.006530944 1.415146e-07 7.5335808e-07 5.5590128e-07 -8.8471557e-07 -0.006530944 0 4181200 -0.0065309454 -0.0065309454 1.3981467e-07 7.4739945e-07 5.5145895e-07 -8.7941438e-07 -0.0065309454 0 4181300 -0.0065309468 -0.0065309468 1.3815342e-07 7.4155647e-07 5.4710324e-07 -8.7419946e-07 -0.0065309468 0 4181400 -0.0065309482 -0.0065309482 1.3652975e-07 7.3582598e-07 5.4283176e-07 -8.6906849e-07 -0.0065309482 0 4181500 -0.0065309496 -0.0065309496 1.3494259e-07 7.3020486e-07 5.3864219e-07 -8.6401926e-07 -0.0065309496 0 4181600 -0.0065309509 -0.0065309509 1.3339092e-07 7.246901e-07 5.3453227e-07 -8.5904961e-07 -0.0065309509 0 4181700 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-0.0065309645 1.1962014e-07 6.7479598e-07 4.9736695e-07 -8.133025e-07 -0.0065309645 0 4182700 -0.0065309658 -0.0065309658 1.1839911e-07 6.7027809e-07 4.9400347e-07 -8.0908422e-07 -0.0065309658 0 4182800 -0.0065309671 -0.0065309671 1.1720342e-07 6.6583713e-07 4.9069759e-07 -8.0492444e-07 -0.0065309671 0 4182900 -0.0065309685 -0.0065309685 1.1603237e-07 6.6147109e-07 4.874478e-07 -8.0082176e-07 -0.0065309685 0 4183000 -0.0065309698 -0.0065309698 1.1488531e-07 6.5717806e-07 4.8425267e-07 -7.967748e-07 -0.0065309698 0 4183100 -0.0065309711 -0.0065309711 1.1376158e-07 6.5295616e-07 4.811108e-07 -7.9278221e-07 -0.0065309711 0 4183200 -0.0065309724 -0.0065309724 1.1266057e-07 6.4880358e-07 4.7802081e-07 -7.8884269e-07 -0.0065309724 0 4183300 -0.0065309737 -0.0065309737 1.1158166e-07 6.4471859e-07 4.7498142e-07 -7.8495503e-07 -0.0065309737 0 4183400 -0.006530975 -0.006530975 1.1052427e-07 6.4069946e-07 4.7199133e-07 -7.8111798e-07 -0.006530975 0 4183500 -0.0065309763 -0.0065309763 1.0948783e-07 6.3674456e-07 4.6904932e-07 -7.7733038e-07 -0.0065309763 0 4183600 -0.0065309776 -0.0065309776 1.084718e-07 6.3285229e-07 4.6615419e-07 -7.7359108e-07 -0.0065309776 0 4183700 -0.0065309789 -0.0065309789 1.0747563e-07 6.2902109e-07 4.6330477e-07 -7.6989897e-07 -0.0065309789 0 4183800 -0.0065309802 -0.0065309802 1.0649879e-07 6.2524945e-07 4.6049992e-07 -7.6625299e-07 -0.0065309802 0 4183900 -0.0065309815 -0.0065309815 1.0554082e-07 6.2153593e-07 4.5773859e-07 -7.6265208e-07 -0.0065309815 0 4184000 -0.0065309827 -0.0065309827 1.0460118e-07 6.178791e-07 4.5501967e-07 -7.5909524e-07 -0.0065309827 0 4184100 -0.006530984 -0.006530984 1.0367942e-07 6.142776e-07 4.5234215e-07 -7.5558147e-07 -0.006530984 0 4184200 -0.0065309853 -0.0065309853 1.0277509e-07 6.1073007e-07 4.4970503e-07 -7.5210985e-07 -0.0065309853 0 4184300 -0.0065309865 -0.0065309865 1.0188772e-07 6.0723524e-07 4.4710735e-07 -7.4867942e-07 -0.0065309865 0 4184400 -0.0065309878 -0.0065309878 1.0101689e-07 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-7.1645596e-07 -0.0065309989 0 4185400 -0.0065310002 -0.0065310002 9.3131801e-08 5.7193552e-07 4.2088469e-07 -7.1342481e-07 -0.0065310002 0 4185500 -0.0065310014 -0.0065310014 9.2417732e-08 5.6898477e-07 4.1869405e-07 -7.1042563e-07 -0.0065310014 0 4185600 -0.0065310026 -0.0065310026 9.1715922e-08 5.6607298e-07 4.1653253e-07 -7.0745775e-07 -0.0065310026 0 4185700 -0.0065310038 -0.0065310038 9.102604e-08 5.6319925e-07 4.1439947e-07 -7.045206e-07 -0.0065310038 0 4185800 -0.006531005 -0.006531005 9.0347812e-08 5.6036273e-07 4.1229425e-07 -7.0161355e-07 -0.006531005 0 4185900 -0.0065310062 -0.0065310062 8.9680961e-08 5.5756263e-07 4.1021627e-07 -6.9873602e-07 -0.0065310062 0 4186000 -0.0065310074 -0.0065310074 8.9025227e-08 5.5479819e-07 4.0816494e-07 -6.9588745e-07 -0.0065310074 0 4186100 -0.0065310086 -0.0065310086 8.8380327e-08 5.5206859e-07 4.0613966e-07 -6.9306727e-07 -0.0065310086 0 4186200 -0.0065310098 -0.0065310098 8.7746027e-08 5.4937311e-07 4.041399e-07 -6.9027493e-07 -0.0065310098 0 4186300 -0.006531011 -0.006531011 8.7122067e-08 5.4671103e-07 4.021651e-07 -6.8750993e-07 -0.006531011 0 4186400 -0.0065310122 -0.0065310122 8.650821e-08 5.4408164e-07 4.0021473e-07 -6.8477174e-07 -0.0065310122 0 4186500 -0.0065310134 -0.0065310134 8.5904216e-08 5.4148424e-07 3.9828829e-07 -6.8205989e-07 -0.0065310134 0 4186600 -0.0065310145 -0.0065310145 8.5309872e-08 5.3891818e-07 3.9638528e-07 -6.7937385e-07 -0.0065310145 0 4186700 -0.0065310157 -0.0065310157 8.4724925e-08 5.363828e-07 3.9450517e-07 -6.7671319e-07 -0.0065310157 0 4186800 -0.0065310169 -0.0065310169 8.414919e-08 5.3387747e-07 3.9264753e-07 -6.7407743e-07 -0.0065310169 0 4186900 -0.006531018 -0.006531018 8.3582462e-08 5.3140158e-07 3.9081191e-07 -6.7146611e-07 -0.006531018 0 4187000 -0.0065310192 -0.0065310192 8.3024508e-08 5.2895451e-07 3.8899783e-07 -6.6887882e-07 -0.0065310192 0 4187100 -0.0065310204 -0.0065310204 8.2475154e-08 5.2653572e-07 3.8720485e-07 -6.6631512e-07 -0.0065310204 0 4187200 -0.0065310215 -0.0065310215 8.1934191e-08 5.241446e-07 3.8543257e-07 -6.6377459e-07 -0.0065310215 0 4187300 -0.0065310227 -0.0065310227 8.1401446e-08 5.2178062e-07 3.8368056e-07 -6.6125683e-07 -0.0065310227 0 4187400 -0.0065310238 -0.0065310238 8.0876735e-08 5.1944324e-07 3.8194842e-07 -6.5876146e-07 -0.0065310238 0 4187500 -0.006531025 -0.006531025 8.0359874e-08 5.1713194e-07 3.8023577e-07 -6.5628808e-07 -0.006531025 0 4187600 -0.0065310261 -0.0065310261 7.9850684e-08 5.1484618e-07 3.7854219e-07 -6.5383632e-07 -0.0065310261 0 4187700 -0.0065310272 -0.0065310272 7.9349024e-08 5.1258552e-07 3.7686736e-07 -6.514058e-07 -0.0065310272 0 4187800 -0.0065310284 -0.0065310284 7.88547e-08 5.1034942e-07 3.7521088e-07 -6.489962e-07 -0.0065310284 0 4187900 -0.0065310295 -0.0065310295 7.8367565e-08 5.0813744e-07 3.735724e-07 -6.4660715e-07 -0.0065310295 0 4188000 -0.0065310306 -0.0065310306 7.7887466e-08 5.0594911e-07 3.719516e-07 -6.4423831e-07 -0.0065310306 0 4188100 -0.0065310318 -0.0065310318 7.7414261e-08 5.03784e-07 3.7034813e-07 -6.4188934e-07 -0.0065310318 0 4188200 -0.0065310329 -0.0065310329 7.6947782e-08 5.0164164e-07 3.6876165e-07 -6.3955995e-07 -0.0065310329 0 4188300 -0.006531034 -0.006531034 7.6487905e-08 4.9952164e-07 3.6719186e-07 -6.3724979e-07 -0.006531034 0 4188400 -0.0065310351 -0.0065310351 7.6034482e-08 4.9742356e-07 3.6563845e-07 -6.3495856e-07 -0.0065310351 0 4188500 -0.0065310362 -0.0065310362 7.5587375e-08 4.9534702e-07 3.641011e-07 -6.3268599e-07 -0.0065310362 0 4188600 -0.0065310374 -0.0065310374 7.5146468e-08 4.9329161e-07 3.6257954e-07 -6.3043175e-07 -0.0065310374 0 4188700 -0.0065310385 -0.0065310385 7.4711615e-08 4.9125695e-07 3.6107346e-07 -6.2819556e-07 -0.0065310385 0 4188800 -0.0065310396 -0.0065310396 7.4282697e-08 4.8924267e-07 3.5958259e-07 -6.2597716e-07 -0.0065310396 0 4188900 -0.0065310407 -0.0065310407 7.3859586e-08 4.8724839e-07 3.5810664e-07 -6.2377627e-07 -0.0065310407 0 4189000 -0.0065310418 -0.0065310418 7.3442176e-08 4.8527377e-07 3.5664537e-07 -6.2159261e-07 -0.0065310418 0 4189100 -0.0065310429 -0.0065310429 7.3030345e-08 4.8331846e-07 3.5519852e-07 -6.1942594e-07 -0.0065310429 0 4189200 -0.006531044 -0.006531044 7.2623977e-08 4.8138212e-07 3.5376581e-07 -6.17276e-07 -0.006531044 0 4189300 -0.006531045 -0.006531045 7.2222972e-08 4.7946442e-07 3.5234701e-07 -6.1514251e-07 -0.006531045 0 4189400 -0.0065310461 -0.0065310461 7.1827207e-08 4.7756502e-07 3.5094187e-07 -6.1302527e-07 -0.0065310461 0 4189500 -0.0065310472 -0.0065310472 7.1436591e-08 4.7568363e-07 3.4955016e-07 -6.1092401e-07 -0.0065310472 0 4189600 -0.0065310483 -0.0065310483 7.1051017e-08 4.7381994e-07 3.4817164e-07 -6.0883853e-07 -0.0065310483 0 4189700 -0.0065310494 -0.0065310494 7.0670385e-08 4.7197363e-07 3.4680611e-07 -6.0676858e-07 -0.0065310494 0 4189800 -0.0065310504 -0.0065310504 7.0294599e-08 4.7014443e-07 3.4545331e-07 -6.0471394e-07 -0.0065310504 0 4189900 -0.0065310515 -0.0065310515 6.992357e-08 4.6833204e-07 3.4411307e-07 -6.026744e-07 -0.0065310515 0 4190000 -0.0065310526 -0.0065310526 6.95572e-08 4.6653619e-07 3.4278516e-07 -6.0064974e-07 -0.0065310526 0 4190100 -0.0065310536 -0.0065310536 6.919539e-08 4.6475658e-07 3.4146936e-07 -5.9863977e-07 -0.0065310536 0 4190126 -0.0065310539 -0.0065310539 6.9102065e-08 4.6429653e-07 3.4112922e-07 -5.9811955e-07 -0.0065310539 0 Loop time of 43.8088 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653093008773 -0.0065310539058 -0.00653105391642 Force two-norm initial, final = 3.82797e-06 3.25914e-06 Force max component initial, final = 7.01869e-07 5.72287e-07 Final line search alpha, max atom move = 1 5.72287e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0484 | 1.0484 | 1.0484 | 0.0 | 2.39 Output | 0.023793 | 0.023793 | 0.023793 | 0.0 | 0.05 Modify | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.20 Other | | 3.184 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4190126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4190126 -0.0065313664 -0.0065313664 -0.00047839631 0.0005071133 0.00021609833 -0.0021584006 -0.0065313664 0 4190200 -0.0065313675 -0.0065313675 -4.9256098e-07 3.4682662e-06 6.3791883e-08 -5.009741e-06 -0.0065313675 0 4190300 -0.0065313686 -0.0065313686 -4.4890847e-07 -8.5487392e-07 -6.7551386e-07 1.8366238e-07 -0.0065313686 0 4190400 -0.0065313697 -0.0065313697 -4.3404937e-07 -8.2591539e-07 -6.4468947e-07 1.6845676e-07 -0.0065313697 0 4190500 -0.0065313708 -0.0065313708 -4.1970424e-07 -7.9214414e-07 -6.1860923e-07 1.5164063e-07 -0.0065313708 0 4190600 -0.0065313719 -0.0065313719 -4.0584793e-07 -7.5944627e-07 -5.9338288e-07 1.3528537e-07 -0.0065313719 0 4190700 -0.006531373 -0.006531373 -3.9246199e-07 -7.277998e-07 -5.689694e-07 1.1938324e-07 -0.006531373 0 4190800 -0.0065313741 -0.0065313741 -3.7952878e-07 -6.9717011e-07 -5.4534181e-07 1.0392559e-07 -0.0065313741 0 4190900 -0.0065313751 -0.0065313751 -3.6703141e-07 -6.6752372e-07 -5.224741e-07 8.8903578e-08 -0.0065313751 0 4191000 -0.0065313762 -0.0065313762 -3.5495369e-07 -6.3882828e-07 -5.0034109e-07 7.4308291e-08 -0.0065313762 0 4191100 -0.0065313772 -0.0065313772 -3.432801e-07 -6.1105251e-07 -4.7891853e-07 6.013075e-08 -0.0065313772 0 4191200 -0.0065313783 -0.0065313783 -3.3199576e-07 -5.8416623e-07 -4.5818297e-07 4.6361917e-08 -0.0065313783 0 4191300 -0.0065313793 -0.0065313793 -3.210864e-07 -5.5814022e-07 -4.3811175e-07 3.2992759e-08 -0.0065313793 0 4191400 -0.0065313803 -0.0065313803 -3.1053834e-07 -5.3294629e-07 -4.1868296e-07 2.0014218e-08 -0.0065313803 0 4191500 -0.0065313813 -0.0065313813 -3.0033846e-07 -5.0855718e-07 -3.998755e-07 7.4173035e-09 -0.0065313813 0 4191600 -0.0065313823 -0.0065313823 -2.9047415e-07 -4.8494654e-07 -3.8166893e-07 -4.8069757e-09 -0.0065313823 0 4191700 -0.0065313833 -0.0065313833 -2.8093332e-07 -4.6208893e-07 -3.6404351e-07 -1.6667514e-08 -0.0065313833 0 4191800 -0.0065313843 -0.0065313843 -2.7170437e-07 -4.3995976e-07 -3.469802e-07 -2.8173156e-08 -0.0065313843 0 4191900 -0.0065313853 -0.0065313853 -2.6277615e-07 -4.1853523e-07 -3.3046058e-07 -3.9332641e-08 -0.0065313853 0 4192000 -0.0065313863 -0.0065313863 -2.5413795e-07 -3.9779237e-07 -3.1446685e-07 -5.0154617e-08 -0.0065313863 0 4192100 -0.0065313873 -0.0065313873 -2.4577949e-07 -3.77709e-07 -2.9898183e-07 -6.0647628e-08 -0.0065313873 0 4192200 -0.0065313882 -0.0065313882 -2.3769088e-07 -3.5826364e-07 -2.839889e-07 -7.0820093e-08 -0.0065313882 0 4192300 -0.0065313892 -0.0065313892 -2.2986262e-07 -3.3943553e-07 -2.6947201e-07 -8.068031e-08 -0.0065313892 0 4192400 -0.0065313902 -0.0065313902 -2.222856e-07 -3.2120466e-07 -2.5541566e-07 -9.0236461e-08 -0.0065313902 0 4192500 -0.0065313911 -0.0065313911 -2.1495101e-07 -3.0355164e-07 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-1.3712096e-07 -1.7076748e-07 -0.0065313995 0 4193500 -0.0065314004 -0.0065314004 -1.5323213e-07 -1.5497601e-07 -1.2724417e-07 -1.7747621e-07 -0.0065314004 0 4193600 -0.0065314013 -0.0065314013 -1.48072e-07 -1.4257084e-07 -1.1767782e-07 -1.8396736e-07 -0.0065314013 0 4193700 -0.0065314023 -0.0065314023 -1.4307159e-07 -1.305557e-07 -1.0841193e-07 -1.9024715e-07 -0.0065314023 0 4193800 -0.0065314032 -0.0065314032 -1.3822554e-07 -1.1891813e-07 -9.943689e-08 -1.963216e-07 -0.0065314032 0 4193900 -0.0065314041 -0.0065314041 -1.3352871e-07 -1.0764608e-07 -9.0743379e-08 -2.0219669e-07 -0.0065314041 0 4194000 -0.006531405 -0.006531405 -1.2897612e-07 -9.6727845e-08 -8.2322402e-08 -2.0787813e-07 -0.006531405 0 4194100 -0.0065314059 -0.0065314059 -1.24563e-07 -8.615217e-08 -7.4165259e-08 -2.1337156e-07 -0.0065314059 0 4194200 -0.0065314067 -0.0065314067 -1.2028472e-07 -7.5908155e-08 -6.6263552e-08 -2.1868245e-07 -0.0065314067 0 4194300 -0.0065314076 -0.0065314076 -1.1613682e-07 -6.5985228e-08 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4198900 -0.0065314459 -0.0065314459 -1.4046834e-08 1.6990128e-07 1.2367856e-07 -3.3572034e-07 -0.0065314459 0 4199000 -0.0065314467 -0.0065314467 -1.2997644e-08 1.7210502e-07 1.2539014e-07 -3.3648809e-07 -0.0065314467 0 4199100 -0.0065314474 -0.0065314474 -1.1977139e-08 1.7423715e-07 1.2704658e-07 -3.3721514e-07 -0.0065314474 0 4199200 -0.0065314482 -0.0065314482 -1.0984471e-08 1.7629983e-07 1.2864954e-07 -3.3790278e-07 -0.0065314482 0 4199300 -0.006531449 -0.006531449 -1.0018838e-08 1.7829509e-07 1.3020058e-07 -3.3855218e-07 -0.006531449 0 4199400 -0.0065314498 -0.0065314498 -9.0794461e-09 1.8022494e-07 1.3170124e-07 -3.3916452e-07 -0.0065314498 0 4199500 -0.0065314506 -0.0065314506 -8.1655291e-09 1.8209131e-07 1.3315303e-07 -3.3974093e-07 -0.0065314506 0 4199600 -0.0065314513 -0.0065314513 -7.2763527e-09 1.8389608e-07 1.3455738e-07 -3.4028253e-07 -0.0065314513 0 4199700 -0.0065314521 -0.0065314521 -6.4112045e-09 1.8564106e-07 1.3591567e-07 -3.4079034e-07 -0.0065314521 0 4199800 -0.0065314529 -0.0065314529 -5.5693854e-09 1.87328e-07 1.3722927e-07 -3.4126542e-07 -0.0065314529 0 4199900 -0.0065314536 -0.0065314536 -4.7502249e-09 1.8895862e-07 1.3849948e-07 -3.4170878e-07 -0.0065314536 0 4200000 -0.0065314544 -0.0065314544 -3.9530728e-09 1.9053456e-07 1.3972759e-07 -3.4212137e-07 -0.0065314544 0 4200100 -0.0065314552 -0.0065314552 -3.1773016e-09 1.9205743e-07 1.409148e-07 -3.4250414e-07 -0.0065314552 0 4200126 -0.0065314554 -0.0065314554 -2.9790267e-09 1.9244488e-07 1.4121693e-07 -3.4259889e-07 -0.0065314554 0 Loop time of 43.7708 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653136639511 -0.00653145535712 -0.00653145536475 Force two-norm initial, final = 6.80645e-06 2.76166e-06 Force max component initial, final = 5.71983e-06 4.90987e-07 Final line search alpha, max atom move = 1 4.90987e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94216 | 0.94216 | 0.94216 | 0.0 | 2.15 Output | 0.0033903 | 0.0033903 | 0.0033903 | 0.0 | 0.01 Modify | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.26 Other | | 3.173 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4200126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4200126 -0.006532443 -0.006532443 -0.0014935483 0.0011616706 -0.00010889039 -0.0055334251 -0.006532443 0 4200200 -0.0065324454 -0.0065324454 -1.2332638e-06 1.1819643e-05 -3.8099015e-06 -1.1709533e-05 -0.0065324454 0 4200300 -0.0065324469 -0.0065324469 -1.1260853e-06 -2.3549995e-06 -1.9604627e-06 9.3720642e-07 -0.0065324469 0 4200400 -0.0065324483 -0.0065324483 -1.09292e-06 -2.3113944e-06 -1.8852089e-06 9.1784315e-07 -0.0065324483 0 4200500 -0.0065324496 -0.0065324496 -1.060899e-06 -2.2452027e-06 -1.8311073e-06 8.9361312e-07 -0.0065324496 0 4200600 -0.0065324509 -0.0065324509 -1.0299658e-06 -2.1808945e-06 -1.7786608e-06 8.6965798e-07 -0.0065324509 0 4200700 -0.0065324522 -0.0065324522 -1.0000777e-06 -2.1184718e-06 -1.7277601e-06 8.4599886e-07 -0.0065324522 0 4200800 -0.0065324535 -0.0065324535 -9.7119381e-07 -2.0578769e-06 -1.678357e-06 8.2265249e-07 -0.0065324535 0 4200900 -0.0065324547 -0.0065324547 -9.4327516e-07 -1.9990537e-06 -1.6304053e-06 7.9963349e-07 -0.0065324547 0 4201000 -0.0065324558 -0.0065324558 -9.162845e-07 -1.941948e-06 -1.5838599e-06 7.7695443e-07 -0.0065324558 0 4201100 -0.006532457 -0.006532457 -8.9018621e-07 -1.8865073e-06 -1.5386774e-06 7.5462602e-07 -0.006532457 0 4201200 -0.0065324581 -0.0065324581 -8.6494631e-07 -1.8326805e-06 -1.4948157e-06 7.3265729e-07 -0.0065324581 0 4201300 -0.0065324592 -0.0065324592 -8.4053226e-07 -1.7804184e-06 -1.4522341e-06 7.1105573e-07 -0.0065324592 0 4201400 -0.0065324602 -0.0065324602 -8.1691296e-07 -1.7296732e-06 -1.4108932e-06 6.8982743e-07 -0.0065324602 0 4201500 -0.0065324613 -0.0065324613 -7.9405868e-07 -1.6803985e-06 -1.3707547e-06 6.6897714e-07 -0.0065324613 0 4201600 -0.0065324623 -0.0065324623 -7.7194096e-07 -1.6325496e-06 -1.3317817e-06 6.4850844e-07 -0.0065324623 0 4201700 -0.0065324633 -0.0065324633 -7.5053253e-07 -1.586083e-06 -1.2939385e-06 6.2842387e-07 -0.0065324633 0 4201800 -0.0065324642 -0.0065324642 -7.2980733e-07 -1.5409566e-06 -1.2571904e-06 6.0872496e-07 -0.0065324642 0 4201900 -0.0065324652 -0.0065324652 -7.0974035e-07 -1.4971297e-06 -1.2215037e-06 5.8941235e-07 -0.0065324652 0 4202000 -0.0065324661 -0.0065324661 -6.9030766e-07 -1.4545627e-06 -1.1868462e-06 5.7048589e-07 -0.0065324661 0 4202100 -0.006532467 -0.006532467 -6.7148633e-07 -1.4132175e-06 -1.1531862e-06 5.5194468e-07 -0.006532467 0 4202200 -0.0065324679 -0.0065324679 -6.5325435e-07 -1.3730569e-06 -1.1204933e-06 5.3378718e-07 -0.0065324679 0 4202300 -0.0065324688 -0.0065324688 -6.3559065e-07 -1.3340451e-06 -1.0887381e-06 5.1601125e-07 -0.0065324688 0 4202400 -0.0065324697 -0.0065324697 -6.1847499e-07 -1.2961472e-06 -1.057892e-06 4.9861421e-07 -0.0065324697 0 4202500 -0.0065324705 -0.0065324705 -6.0188798e-07 -1.2593296e-06 -1.0279273e-06 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-1.0745746e-07 -8.5807125e-08 -0.0065325156 0 4209800 -0.0065325162 -0.0065325162 -1.046289e-07 -1.222333e-07 -1.0317179e-07 -8.8481602e-08 -0.0065325162 0 4209900 -0.0065325167 -0.0065325167 -1.0238864e-07 -1.1709025e-07 -9.8988097e-08 -9.1087565e-08 -0.0065325167 0 4210000 -0.0065325172 -0.0065325172 -1.0019993e-07 -1.1206937e-07 -9.4903659e-08 -9.3626758e-08 -0.0065325172 0 4210100 -0.0065325177 -0.0065325177 -9.8061422e-08 -1.0716747e-07 -9.0915883e-08 -9.6100915e-08 -0.0065325177 0 4210126 -0.0065325179 -0.0065325179 -9.7513464e-08 -1.0591207e-07 -8.9894568e-08 -9.6733756e-08 -0.0065325179 0 Loop time of 43.7715 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653244296772 -0.00653251786062 -0.00653251786583 Force two-norm initial, final = 1.54825e-05 2.28189e-06 Force max component initial, final = 1.46632e-05 4.02405e-07 Final line search alpha, max atom move = 1 4.02405e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.227 | 39.227 | 39.227 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3009 | 1.3009 | 1.3009 | 0.0 | 2.97 Output | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.10 Modify | 0.047405 | 0.047405 | 0.047405 | 0.0 | 0.11 Other | | 3.152 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4210126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4210126 -0.0065341323 -0.0065341323 -0.0024345573 0.0011694316 -0.00026259652 -0.0082105072 -0.0065341323 0 4210200 -0.006534137 -0.006534137 -1.9873029e-06 1.4484007e-05 -3.3881535e-06 -1.7057763e-05 -0.006534137 0 4210300 -0.0065341395 -0.0065341395 -1.8247276e-06 -3.5599363e-06 -3.1917938e-06 1.2775474e-06 -0.0065341395 0 4210400 -0.0065341418 -0.0065341418 -1.7727044e-06 -3.4970951e-06 -3.0890034e-06 1.2679853e-06 -0.0065341418 0 4210500 -0.006534144 -0.006534144 -1.7225007e-06 -3.4078657e-06 -3.0098767e-06 1.2502405e-06 -0.006534144 0 4210600 -0.0065341461 -0.0065341461 -1.6740245e-06 -3.3210418e-06 -2.9330228e-06 1.2319911e-06 -0.0065341461 0 4210700 -0.0065341481 -0.0065341481 -1.6272054e-06 -3.2366221e-06 -2.8583091e-06 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1.2156929e-07 -0.006534217 0 4219800 -0.0065342174 -0.0065342174 -2.1473827e-07 -4.0414944e-07 -3.5739469e-07 1.1732932e-07 -0.0065342174 0 4219900 -0.0065342177 -0.0065342177 -2.1101504e-07 -3.9600667e-07 -3.502194e-07 1.1318096e-07 -0.0065342177 0 4220000 -0.0065342181 -0.0065342181 -2.0737317e-07 -3.8804117e-07 -3.4320039e-07 1.0912204e-07 -0.0065342181 0 4220100 -0.0065342185 -0.0065342185 -2.0381054e-07 -3.8024844e-07 -3.3633367e-07 1.0515048e-07 -0.0065342185 0 4220126 -0.0065342186 -0.0065342186 -2.0289698e-07 -3.7825009e-07 -3.345728e-07 1.0413193e-07 -0.0065342186 0 Loop time of 43.7311 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653413229609 -0.00653421861457 -0.0065342186184 Force two-norm initial, final = 2.25615e-05 1.95642e-06 Force max component initial, final = 2.17546e-05 3.43663e-07 Final line search alpha, max atom move = 1 3.43663e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93428 | 0.93428 | 0.93428 | 0.0 | 2.14 Output | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 0.01 Modify | 0.051666 | 0.051666 | 0.051666 | 0.0 | 0.12 Other | | 2.986 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4220126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4220126 -0.006536688 -0.006536688 -0.0036983942 0.00094427515 -0.00065095322 -0.011388505 -0.006536688 0 4220200 -0.0065366965 -0.0065366965 -2.7802212e-06 1.7933047e-05 -2.7557604e-06 -2.3517951e-05 -0.0065366965 0 4220300 -0.0065367006 -0.0065367006 -2.5560192e-06 -4.4500246e-06 -4.4581769e-06 1.2401441e-06 -0.0065367006 0 4220400 -0.0065367045 -0.0065367045 -2.4849401e-06 -4.3781826e-06 -4.3298942e-06 1.2532563e-06 -0.0065367045 0 4220500 -0.0065367083 -0.0065367083 -2.4163628e-06 -4.2752799e-06 -4.2278014e-06 1.2539929e-06 -0.0065367083 0 4220600 -0.0065367119 -0.0065367119 -2.3501586e-06 -4.1750001e-06 -4.1284684e-06 1.2529926e-06 -0.0065367119 0 4220700 -0.0065367153 -0.0065367153 -2.2862292e-06 -4.0773498e-06 -4.0317443e-06 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2.8545011e-07 -0.0065368154 0 4229800 -0.0065368158 -0.0065368158 -3.437203e-07 -6.6046095e-07 -6.5091297e-07 2.8021303e-07 -0.0065368158 0 4229900 -0.0065368162 -0.0065368162 -3.3838758e-07 -6.4982667e-07 -6.4041361e-07 2.7507754e-07 -0.0065368162 0 4230000 -0.0065368166 -0.0065368166 -3.331669e-07 -6.3941137e-07 -6.3013081e-07 2.7004149e-07 -0.0065368166 0 4230100 -0.006536817 -0.006536817 -3.2805537e-07 -6.2920968e-07 -6.2005928e-07 2.6510286e-07 -0.006536817 0 4230126 -0.0065368171 -0.0065368171 -3.267439e-07 -6.2659157e-07 -6.1747465e-07 2.6383452e-07 -0.0065368171 0 Loop time of 43.8002 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653668797442 -0.00653681707022 -0.00653681707402 Force two-norm initial, final = 3.10324e-05 1.94806e-06 Force max component initial, final = 3.0169e-05 2.88935e-07 Final line search alpha, max atom move = 1 2.88935e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0111 | 1.0111 | 1.0111 | 0.0 | 2.31 Output | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 0.01 Modify | 0.051783 | 0.051783 | 0.051783 | 0.0 | 0.12 Other | | 3.362 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4230126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4230126 -0.0065393928 -0.0065393928 -0.0038385324 0.0016857073 -0.00040438791 -0.012796917 -0.0065393928 0 4230200 -0.0065394044 -0.0065394044 -3.3543474e-06 2.3357747e-05 -5.0321e-06 -2.8388689e-05 -0.0065394044 0 4230300 -0.0065394103 -0.0065394103 -3.1078514e-06 -4.6744499e-06 -5.5006677e-06 8.5156344e-07 -0.0065394103 0 4230400 -0.006539416 -0.006539416 -3.0226617e-06 -4.6135869e-06 -5.3465805e-06 8.9218224e-07 -0.006539416 0 4230500 -0.0065394215 -0.0065394215 -2.9404938e-06 -4.5107881e-06 -5.2275333e-06 9.1684001e-07 -0.0065394215 0 4230600 -0.0065394268 -0.0065394268 -2.8611908e-06 -4.4104917e-06 -5.111575e-06 9.3849415e-07 -0.0065394268 0 4230700 -0.0065394318 -0.0065394318 -2.7846324e-06 -4.3127358e-06 -4.9985247e-06 9.5736338e-07 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-0.0065395665 0 4238000 -0.0065395672 -0.0065395672 -5.9937602e-07 -1.0494266e-06 -1.2129857e-06 4.6428419e-07 -0.0065395672 0 4238100 -0.0065395679 -0.0065395679 -5.89695e-07 -1.0326733e-06 -1.1935399e-06 4.5712817e-07 -0.0065395679 0 4238200 -0.0065395685 -0.0065395685 -5.8023024e-07 -1.0162765e-06 -1.1745087e-06 4.5009455e-07 -0.0065395685 0 4238300 -0.0065395692 -0.0065395692 -5.7097586e-07 -1.0002274e-06 -1.155882e-06 4.4318188e-07 -0.0065395692 0 4238400 -0.0065395698 -0.0065395698 -5.6192617e-07 -9.8451747e-07 -1.1376498e-06 4.363887e-07 -0.0065395698 0 4238500 -0.0065395705 -0.0065395705 -5.5307567e-07 -9.6913826e-07 -1.1198023e-06 4.2971349e-07 -0.0065395705 0 4238600 -0.0065395711 -0.0065395711 -5.4441902e-07 -9.5408171e-07 -1.10233e-06 4.231547e-07 -0.0065395711 0 4238700 -0.0065395717 -0.0065395717 -5.3595104e-07 -9.3933989e-07 -1.085224e-06 4.1671074e-07 -0.0065395717 0 4238800 -0.0065395723 -0.0065395723 -5.276667e-07 -9.2490511e-07 -1.068475e-06 4.1038001e-07 -0.0065395723 0 4238900 -0.0065395729 -0.0065395729 -5.1956117e-07 -9.1076989e-07 -1.0520745e-06 4.0416087e-07 -0.0065395729 0 4239000 -0.0065395735 -0.0065395735 -5.1162969e-07 -8.9692689e-07 -1.0360139e-06 3.9805171e-07 -0.0065395735 0 4239100 -0.0065395741 -0.0065395741 -5.0386771e-07 -8.8336904e-07 -1.0202849e-06 3.9205083e-07 -0.0065395741 0 4239200 -0.0065395747 -0.0065395747 -4.962708e-07 -8.7008939e-07 -1.0048796e-06 3.8615657e-07 -0.0065395747 0 4239300 -0.0065395752 -0.0065395752 -4.8883465e-07 -8.5708122e-07 -9.8979001e-07 3.8036726e-07 -0.0065395752 0 4239400 -0.0065395758 -0.0065395758 -4.815551e-07 -8.4433796e-07 -9.7500855e-07 3.7468123e-07 -0.0065395758 0 4239500 -0.0065395763 -0.0065395763 -4.7442807e-07 -8.3185321e-07 -9.6052776e-07 3.6909677e-07 -0.0065395763 0 4239600 -0.0065395769 -0.0065395769 -4.6744965e-07 -8.1962076e-07 -9.4634042e-07 3.6361223e-07 -0.0065395769 0 4239700 -0.0065395774 -0.0065395774 -4.6061602e-07 -8.0763453e-07 -9.3243945e-07 3.5822591e-07 -0.0065395774 0 4239800 -0.0065395779 -0.0065395779 -4.539235e-07 -7.9588865e-07 -9.1881801e-07 3.5293615e-07 -0.0065395779 0 4239900 -0.0065395785 -0.0065395785 -4.4736848e-07 -7.8437734e-07 -9.0546937e-07 3.4774129e-07 -0.0065395785 0 4240000 -0.006539579 -0.006539579 -4.4094746e-07 -7.7309501e-07 -8.9238705e-07 3.4263968e-07 -0.006539579 0 4240100 -0.0065395795 -0.0065395795 -4.3465708e-07 -7.6203622e-07 -8.7956467e-07 3.3762964e-07 -0.0065395795 0 4240126 -0.0065395796 -0.0065395796 -4.3304256e-07 -7.5919688e-07 -8.7627266e-07 3.3634184e-07 -0.0065395796 0 Loop time of 43.6694 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653939280157 -0.00653957960018 -0.00653957960519 Force two-norm initial, final = 3.511e-05 2.23769e-06 Force max component initial, final = 3.38897e-05 4.6817e-07 Final line search alpha, max atom move = 1 4.6817e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93222 | 0.93222 | 0.93222 | 0.0 | 2.13 Output | 0.044174 | 0.044174 | 0.044174 | 0.0 | 0.10 Modify | 0.051221 | 0.051221 | 0.051221 | 0.0 | 0.12 Other | | 3.272 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4240126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4240126 -0.0065424417 -0.0065424417 -0.0042263507 0.0019652445 -0.00012528965 -0.014519007 -0.0065424417 0 4240200 -0.006542457 -0.006542457 -3.8488293e-06 2.6401131e-05 -4.0353132e-06 -3.3912306e-05 -0.006542457 0 4240300 -0.0065424651 -0.0065424651 -3.5793672e-06 -4.4379051e-06 -6.4831488e-06 1.8295235e-07 -0.0065424651 0 4240400 -0.0065424729 -0.0065424729 -3.4826256e-06 -4.3892015e-06 -6.3144793e-06 2.5580396e-07 -0.0065424729 0 4240500 -0.0065424804 -0.0065424804 -3.389332e-06 -4.2956121e-06 -6.1812168e-06 3.0883286e-07 -0.0065424804 0 4240600 -0.0065424877 -0.0065424877 -3.2993053e-06 -4.2042335e-06 -6.0512451e-06 3.5756275e-07 -0.0065424877 0 4240700 -0.0065424946 -0.0065424946 -3.2124072e-06 -4.1151165e-06 -5.9243794e-06 4.0227434e-07 -0.0065424946 0 4240800 -0.0065425013 -0.0065425013 -3.128506e-06 -4.0282001e-06 -5.800542e-06 4.4322427e-07 -0.0065425013 0 4240900 -0.0065425077 -0.0065425077 -3.0474765e-06 -3.9434254e-06 -5.6796579e-06 4.8065378e-07 -0.0065425077 0 4241000 -0.0065425138 -0.0065425138 -2.9691997e-06 -3.860735e-06 -5.5616538e-06 5.1478965e-07 -0.0065425138 0 4241100 -0.0065426356 -0.0065426356 -0.00011552775 2.415283e-05 -0.00013817808 -0.000232558 -0.0065426356 0 4241200 -0.0065427573 -0.0065427573 -1.7078878e-05 3.6456764e-05 -3.4410632e-05 -5.3282765e-05 -0.0065427573 0 4241300 -0.006542763 -0.006542763 -2.7971155e-06 -3.5602307e-06 -5.3997156e-06 5.6859979e-07 -0.006542763 0 4241400 -0.0065427684 -0.0065427684 -2.7277808e-06 -3.5898082e-06 -5.2045604e-06 6.1102627e-07 -0.0065427684 0 4241500 -0.0065427737 -0.0065427737 -2.6607626e-06 -3.5164565e-06 -5.0985326e-06 6.3270139e-07 -0.0065427737 0 4241600 -0.0065427788 -0.0065427788 -2.5959152e-06 -3.4446155e-06 -4.9952536e-06 6.5212354e-07 -0.0065427788 0 4241700 -0.0065427837 -0.0065427837 -2.5331532e-06 -3.3745075e-06 -4.8944047e-06 6.6945251e-07 -0.0065427837 0 4241800 -0.0065427885 -0.0065427885 -2.4723951e-06 -3.306088e-06 -4.7959257e-06 6.8482829e-07 -0.0065427885 0 4241900 -0.0065427931 -0.0065427931 -2.4135631e-06 -3.2393132e-06 -4.6997584e-06 6.9838241e-07 -0.0065427931 0 4242000 -0.0065427975 -0.0065427975 -2.3565829e-06 -3.1741407e-06 -4.6058464e-06 7.1023847e-07 -0.0065427975 0 4242100 -0.0065428018 -0.0065428018 -2.3013836e-06 -3.110529e-06 -4.5141344e-06 7.2051253e-07 -0.0065428018 0 4242200 -0.0065428639 -0.0065428639 -6.4309822e-06 9.6156642e-07 -2.4756839e-05 4.5023264e-06 -0.0065428639 0 4242300 -0.0065428679 -0.0065428679 -2.206639e-06 -2.9696559e-06 -4.3951759e-06 7.4491469e-07 -0.0065428679 0 4242400 -0.0065428719 -0.0065428719 -2.1560738e-06 -2.9418579e-06 -4.2744747e-06 7.481113e-07 -0.0065428719 0 4242500 -0.0065428757 -0.0065428757 -2.1070486e-06 -2.8838854e-06 -4.1904425e-06 7.53182e-07 -0.0065428757 0 4242600 -0.0065429373 -0.0065429373 -2.1053843e-06 -1.4466672e-06 -6.2022302e-06 1.3327446e-06 -0.0065429373 0 4242700 -0.0065429409 -0.0065429409 -2.0236249e-06 -2.7805544e-06 -4.056087e-06 7.6576674e-07 -0.0065429409 0 4242800 -0.0065429443 -0.0065429443 -1.9785864e-06 -2.730846e-06 -3.9725189e-06 7.676056e-07 -0.0065429443 0 4242900 -0.0065429477 -0.0065429477 -1.9348844e-06 -2.6778007e-06 -3.8956092e-06 7.6875688e-07 -0.0065429477 0 4243000 -0.006542951 -0.006542951 -1.8924702e-06 -2.6259925e-06 -3.8204959e-06 7.6907777e-07 -0.006542951 0 4243100 -0.0065429542 -0.0065429542 -1.8512978e-06 -2.5754025e-06 -3.7471224e-06 7.6863148e-07 -0.0065429542 0 4243200 -0.0065429573 -0.0065429573 -1.8113229e-06 -2.5259998e-06 -3.6754461e-06 7.6747722e-07 -0.0065429573 0 4243300 -0.0065429603 -0.0065429603 -1.772503e-06 -2.4777542e-06 -3.6054253e-06 7.6567048e-07 -0.0065429603 0 4243400 -0.0065429632 -0.0065429632 -1.7347976e-06 -2.4306365e-06 -3.5370197e-06 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7.216781e-07 -0.0065429862 0 4244400 -0.0065429884 -0.0065429884 -1.4112079e-06 -2.015563e-06 -2.9335531e-06 7.1549226e-07 -0.0065429884 0 4244500 -0.0065429906 -0.0065429906 -1.3835094e-06 -1.9791222e-06 -2.8805049e-06 7.09099e-07 -0.0065429906 0 4244600 -0.0065429927 -0.0065429927 -1.3565489e-06 -1.943512e-06 -2.8286562e-06 7.0252153e-07 -0.0065429927 0 4244700 -0.0065429948 -0.0065429948 -1.3303025e-06 -1.9087115e-06 -2.7779776e-06 6.9578153e-07 -0.0065429948 0 4244800 -0.0065429968 -0.0065429968 -1.3047473e-06 -1.8747005e-06 -2.7284405e-06 6.888992e-07 -0.0065429968 0 4244900 -0.0065429988 -0.0065429988 -1.279861e-06 -1.8414593e-06 -2.680017e-06 6.8189334e-07 -0.0065429988 0 4245000 -0.0065430007 -0.0065430007 -1.2556224e-06 -1.8089688e-06 -2.6326799e-06 6.7478143e-07 -0.0065430007 0 4245100 -0.0065430026 -0.0065430026 -1.2320109e-06 -1.7772101e-06 -2.5864025e-06 6.6757978e-07 -0.0065430026 0 4245200 -0.0065430045 -0.0065430045 -1.2090069e-06 -1.7461651e-06 -2.5411591e-06 6.6030351e-07 -0.0065430045 0 4245300 -0.0065430063 -0.0065430063 -1.1865912e-06 -1.715816e-06 -2.4969243e-06 6.5296667e-07 -0.0065430063 0 4245400 -0.0065430081 -0.0065430081 -1.1647456e-06 -1.6861456e-06 -2.4536734e-06 6.4558227e-07 -0.0065430081 0 4245500 -0.0065430098 -0.0065430098 -1.1434524e-06 -1.657137e-06 -2.4113826e-06 6.3816243e-07 -0.0065430098 0 4245600 -0.0065430115 -0.0065430115 -1.1226946e-06 -1.6287737e-06 -2.3700283e-06 6.3071833e-07 -0.0065430115 0 4245700 -0.0065430132 -0.0065430132 -1.1024558e-06 -1.60104e-06 -2.3295876e-06 6.2326033e-07 -0.0065430132 0 4245800 -0.0065430148 -0.0065430148 -1.0827202e-06 -1.57392e-06 -2.2900385e-06 6.1579799e-07 -0.0065430148 0 4245900 -0.0065430164 -0.0065430164 -1.0634725e-06 -1.5473987e-06 -2.251359e-06 6.0834016e-07 -0.0065430164 0 4246000 -0.0065430179 -0.0065430179 -1.0446981e-06 -1.5214614e-06 -2.213528e-06 6.0089498e-07 -0.0065430179 0 4246100 -0.0065430195 -0.0065430195 -1.0263828e-06 -1.4960935e-06 -2.1765249e-06 5.9346995e-07 -0.0065430195 0 4246200 -0.006543021 -0.006543021 -1.0085129e-06 -1.4712811e-06 -2.1403296e-06 5.8607196e-07 -0.006543021 0 4246300 -0.0065430225 -0.0065430225 -9.9107519e-07 -1.4470106e-06 -2.1049223e-06 5.7870732e-07 -0.0065430225 0 4246400 -0.0065430239 -0.0065430239 -9.7405691e-07 -1.4232685e-06 -2.0702841e-06 5.7138184e-07 -0.0065430239 0 4246500 -0.0065430253 -0.0065430253 -9.5744574e-07 -1.400042e-06 -2.0363961e-06 5.6410082e-07 -0.0065430253 0 4246600 -0.0065430267 -0.0065430267 -9.4122983e-07 -1.3773183e-06 -2.0032402e-06 5.5686907e-07 -0.0065430267 0 4246700 -0.0065430281 -0.0065430281 -9.2539767e-07 -1.3550852e-06 -1.9707987e-06 5.4969099e-07 -0.0065430281 0 4246800 -0.0065430294 -0.0065430294 -9.0993817e-07 -1.3333308e-06 -1.9390543e-06 5.4257057e-07 -0.0065430294 0 4246900 -0.0065430307 -0.0065430307 -8.9484062e-07 -1.3120432e-06 -1.9079901e-06 5.3551142e-07 -0.0065430307 0 4247000 -0.006543032 -0.006543032 -8.8009466e-07 -1.2912111e-06 -1.8775897e-06 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-0.0065430519 0 4248900 -0.0065430529 -0.0065430529 -6.5516343e-07 -9.6875457e-07 -1.4069993e-06 4.1026356e-07 -0.0065430529 0 4249000 -0.0065430538 -0.0065430538 -6.4572238e-07 -9.5504062e-07 -1.3869885e-06 4.0486203e-07 -0.0065430538 0 4249100 -0.0065430547 -0.0065430547 -6.3647836e-07 -9.4160017e-07 -1.3673776e-06 3.9954264e-07 -0.0065430547 0 4249200 -0.0065430556 -0.0065430556 -6.2742628e-07 -9.2842678e-07 -1.3481569e-06 3.9430486e-07 -0.0065430556 0 4249300 -0.0065430565 -0.0065430565 -6.1856117e-07 -9.1551415e-07 -1.3293175e-06 3.8914812e-07 -0.0065430565 0 4249400 -0.0065430574 -0.0065430574 -6.0987826e-07 -9.0285618e-07 -1.3108503e-06 3.8407173e-07 -0.0065430574 0 4249500 -0.0065430583 -0.0065430583 -6.0137287e-07 -8.9044689e-07 -1.2927468e-06 3.7907506e-07 -0.0065430583 0 4249600 -0.0065430591 -0.0065430591 -5.9304048e-07 -8.7828048e-07 -1.2749983e-06 3.7415734e-07 -0.0065430591 0 4249700 -0.00654306 -0.00654306 -5.8487671e-07 -8.6635128e-07 -1.2575966e-06 3.6931781e-07 -0.00654306 0 4249800 -0.0065430608 -0.0065430608 -5.7687729e-07 -8.5465375e-07 -1.2405338e-06 3.6455564e-07 -0.0065430608 0 4249900 -0.0065430616 -0.0065430616 -5.6903811e-07 -8.4318253e-07 -1.2238018e-06 3.5987002e-07 -0.0065430616 0 4250000 -0.0065430625 -0.0065430625 -5.6135513e-07 -8.3193235e-07 -1.2073931e-06 3.5526006e-07 -0.0065430625 0 4250100 -0.0065430633 -0.0065430633 -5.5382447e-07 -8.208981e-07 -1.1913002e-06 3.5072487e-07 -0.0065430633 0 4250126 -0.0065430635 -0.0065430635 -5.5189098e-07 -8.1806395e-07 -1.1871668e-06 3.4955784e-07 -0.0065430635 0 Loop time of 43.714 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654244167548 -0.00654306346496 -0.00654306347291 Force two-norm initial, final = 3.98799e-05 2.81933e-06 Force max component initial, final = 3.84376e-05 6.64853e-07 Final line search alpha, max atom move = 1 6.64853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.583 | 39.583 | 39.583 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95739 | 0.95739 | 0.95739 | 0.0 | 2.19 Output | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.10 Modify | 0.05158 | 0.05158 | 0.05158 | 0.0 | 0.12 Other | | 3.08 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4250126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4250126 -0.0065461661 -0.0065461661 -0.0045231022 0.0024158243 -0.00012217848 -0.015862953 -0.0065461661 0 4250200 -0.0065461851 -0.0065461851 -4.2157918e-06 3.2564798e-05 -6.3700466e-06 -3.8842127e-05 -0.0065461851 0 4250300 -0.0065461956 -0.0065461956 -3.9337377e-06 -3.6773072e-06 -7.4615312e-06 -6.6237456e-07 -0.0065461956 0 4250400 -0.0065462058 -0.0065462058 -3.8288832e-06 -3.6576792e-06 -7.271766e-06 -5.5720451e-07 -0.0065462058 0 4250500 -0.0065462155 -0.0065462155 -3.7277825e-06 -3.5819345e-06 -7.1259173e-06 -4.7549577e-07 -0.0065462155 0 4250600 -0.0065462249 -0.0065462249 -3.6302361e-06 -3.5079425e-06 -6.9835225e-06 -3.9924315e-07 -0.0065462249 0 4250700 -0.0065462339 -0.0065462339 -3.5360925e-06 -3.4357896e-06 -6.8443726e-06 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1.2613129e-07 -0.0065463023 0 4251700 -0.0065463087 -0.0065463087 -2.7533655e-06 -2.8047819e-06 -5.615435e-06 1.6012045e-07 -0.0065463087 0 4251800 -0.0065463148 -0.0065463148 -2.688532e-06 -2.749778e-06 -5.5073293e-06 1.915112e-07 -0.0065463148 0 4251900 -0.0065463208 -0.0065463208 -2.6257646e-06 -2.6960902e-06 -5.4016656e-06 2.2046202e-07 -0.0065463208 0 4252000 -0.0065463266 -0.0065463266 -2.5649827e-06 -2.6436834e-06 -5.2983869e-06 2.4712226e-07 -0.0065463266 0 4252100 -0.0065463322 -0.0065463322 -2.5061095e-06 -2.5925237e-06 -5.1974375e-06 2.7163277e-07 -0.0065463322 0 4252200 -0.0065463376 -0.0065463376 -2.4490716e-06 -2.5425781e-06 -5.098763e-06 2.9412619e-07 -0.0065463376 0 4252300 -0.0065463429 -0.0065463429 -2.393799e-06 -2.4938145e-06 -5.0023102e-06 3.1472761e-07 -0.0065463429 0 4252400 -0.006546348 -0.006546348 -2.3402247e-06 -2.4462019e-06 -4.9080272e-06 3.3355489e-07 -0.006546348 0 4252500 -0.0065463529 -0.0065463529 -2.2882848e-06 -2.3997102e-06 -4.8158633e-06 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-0.0065465255 0 4259800 -0.0065465267 -0.0065465267 -6.5922449e-07 -7.5273495e-07 -1.503801e-06 2.788625e-07 -0.0065465267 0 4259900 -0.0065465279 -0.0065465279 -6.5079187e-07 -7.432522e-07 -1.4846276e-06 2.7550416e-07 -0.0065465279 0 4260000 -0.0065465291 -0.0065465291 -6.425231e-07 -7.3394701e-07 -1.4658152e-06 2.7219296e-07 -0.0065465291 0 4260100 -0.0065465303 -0.0065465303 -6.3441415e-07 -7.2481532e-07 -1.447356e-06 2.6892882e-07 -0.0065465303 0 4260126 -0.0065465306 -0.0065465306 -6.3233152e-07 -7.2246902e-07 -1.4426134e-06 2.6808786e-07 -0.0065465306 0 Loop time of 43.7514 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065461661014 -0.0065465305419 -0.00654653055355 Force two-norm initial, final = 4.37433e-05 3.41259e-06 Force max component initial, final = 4.19787e-05 8.25499e-07 Final line search alpha, max atom move = 1 8.25499e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99464 | 0.99464 | 0.99464 | 0.0 | 2.27 Output | 0.0033884 | 0.0033884 | 0.0033884 | 0.0 | 0.01 Modify | 0.088164 | 0.088164 | 0.088164 | 0.0 | 0.20 Other | | 3.41 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4260126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4260126 -0.0065501169 -0.0065501169 -0.0051660466 0.0017280206 -0.00033637175 -0.016889789 -0.0065501169 0 4260200 -0.0065501386 -0.0065501386 -4.404307e-06 3.2175718e-05 -3.7210219e-06 -4.1667617e-05 -0.0065501386 0 4260300 -0.0065501514 -0.0065501514 -4.1119782e-06 -2.5030121e-06 -8.2485001e-06 -1.5844225e-06 -0.0065501514 0 4260400 -0.0065501637 -0.0065501637 -4.0030795e-06 -2.5014987e-06 -8.0565609e-06 -1.4511789e-06 -0.0065501637 0 4260500 -0.0065501756 -0.0065501756 -3.8981137e-06 -2.4492862e-06 -7.9014175e-06 -1.3436374e-06 -0.0065501756 0 4260600 -0.006550187 -0.006550187 -3.7968726e-06 -2.3983559e-06 -7.7497839e-06 -1.2424779e-06 -0.006550187 0 4260700 -0.0065501981 -0.0065501981 -3.6991964e-06 -2.3487845e-06 -7.6014716e-06 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-1.7934704e-06 1.354129e-07 -0.0065505745 0 4269800 -0.0065505762 -0.0065505762 -7.271245e-07 -5.4366187e-07 -1.7714123e-06 1.3370066e-07 -0.0065505762 0 4269900 -0.0065505779 -0.0065505779 -7.1832853e-07 -5.3722488e-07 -1.7497627e-06 1.3200201e-07 -0.0065505779 0 4270000 -0.0065505796 -0.0065505796 -7.096999e-07 -5.3090503e-07 -1.7285127e-06 1.3031797e-07 -0.0065505796 0 4270100 -0.0065505813 -0.0065505813 -7.0123451e-07 -5.2469967e-07 -1.7076533e-06 1.2864943e-07 -0.0065505813 0 4270126 -0.0065505817 -0.0065505817 -6.9905974e-07 -5.2310472e-07 -1.7022928e-06 1.2821826e-07 -0.0065505817 0 Loop time of 43.6148 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655011686887 -0.00655058169119 -0.00655058170763 Force two-norm initial, final = 4.63782e-05 4.05469e-06 Force max component initial, final = 4.46781e-05 9.79868e-07 Final line search alpha, max atom move = 1 9.79868e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.712 | 38.712 | 38.712 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3453 | 1.3453 | 1.3453 | 0.0 | 3.08 Output | 0.035954 | 0.035954 | 0.035954 | 0.0 | 0.08 Modify | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.27 Other | | 3.405 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4270126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4270126 -0.0065542639 -0.0065542639 -0.0052294589 0.0014768211 -0.00016467676 -0.017000521 -0.0065542639 0 4270200 -0.0065542868 -0.0065542868 -4.2672579e-06 3.1886404e-05 -1.5167574e-06 -4.317142e-05 -0.0065542868 0 4270300 -0.0065543009 -0.0065543009 -3.9905239e-06 -9.7013062e-07 -8.650259e-06 -2.3511822e-06 -0.0065543009 0 4270400 -0.0065543146 -0.0065543146 -3.8858676e-06 -9.9208375e-07 -8.4620678e-06 -2.2034514e-06 -0.0065543146 0 4270500 -0.0065543278 -0.0065543278 -3.7850215e-06 -9.6815507e-07 -8.304483e-06 -2.0824264e-06 -0.0065543278 0 4270600 -0.0065543405 -0.0065543405 -3.6877849e-06 -9.4497173e-07 -8.1503469e-06 -1.968036e-06 -0.0065543405 0 4270700 -0.0065543529 -0.0065543529 -3.5940022e-06 -9.2260387e-07 -7.9994906e-06 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-1.0742678e-06 -3.0862064e-07 -2.8214133e-06 -9.2769427e-08 -0.0065547285 0 4277100 -0.0065547316 -0.0065547316 -1.0591445e-06 -3.0472395e-07 -2.7820327e-06 -9.0676823e-08 -0.0065547316 0 4277200 -0.0065547346 -0.0065547346 -1.0443557e-06 -3.0090741e-07 -2.7434291e-06 -8.8730451e-08 -0.0065547346 0 4277300 -0.0065547375 -0.0065547375 -1.0298918e-06 -2.9716881e-07 -2.7055854e-06 -8.6921144e-08 -0.0065547375 0 4277400 -0.0065547405 -0.0065547405 -1.0157436e-06 -2.9350601e-07 -2.6684846e-06 -8.524028e-08 -0.0065547405 0 4277500 -0.0065547434 -0.0065547434 -1.0019023e-06 -2.8991697e-07 -2.6321102e-06 -8.3679706e-08 -0.0065547434 0 4277600 -0.0065547462 -0.0065547462 -9.8835921e-07 -2.8639971e-07 -2.5964462e-06 -8.2231739e-08 -0.0065547462 0 4277700 -0.006554749 -0.006554749 -9.7510605e-07 -2.8295229e-07 -2.5614768e-06 -8.0889102e-08 -0.006554749 0 4277800 -0.0065547518 -0.0065547518 -9.6213479e-07 -2.7957286e-07 -2.5271865e-06 -7.9644977e-08 -0.0065547518 0 4277900 -0.0065547545 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-0.0065547778 -0.0065547778 -8.4633859e-07 -2.4914984e-07 -2.2184967e-06 -7.1369237e-08 -0.0065547778 0 4278900 -0.0065547802 -0.0065547802 -8.3600776e-07 -2.4641149e-07 -2.190757e-06 -7.0854769e-08 -0.0065547802 0 4279000 -0.0065547826 -0.0065547826 -8.2588064e-07 -2.4372299e-07 -2.1635371e-06 -7.0381795e-08 -0.0065547826 0 4279100 -0.006554785 -0.006554785 -8.1595196e-07 -2.4108308e-07 -2.1368256e-06 -6.9947195e-08 -0.006554785 0 4279200 -0.0065547874 -0.0065547874 -8.0621664e-07 -2.3849061e-07 -2.1106113e-06 -6.9548023e-08 -0.0065547874 0 4279300 -0.0065547897 -0.0065547897 -7.9666975e-07 -2.359444e-07 -2.0848833e-06 -6.9181513e-08 -0.0065547897 0 4279400 -0.006554792 -0.006554792 -7.8730648e-07 -2.3344333e-07 -2.0596311e-06 -6.8845042e-08 -0.006554792 0 4279500 -0.0065547943 -0.0065547943 -7.7812224e-07 -2.3098635e-07 -2.0348442e-06 -6.8536197e-08 -0.0065547943 0 4279600 -0.0065547966 -0.0065547966 -7.6911249e-07 -2.2857238e-07 -2.0105124e-06 -6.8252681e-08 -0.0065547966 0 4279700 -0.0065547988 -0.0065547988 -7.602729e-07 -2.262004e-07 -1.986626e-06 -6.7992349e-08 -0.0065547988 0 4279800 -0.006554801 -0.006554801 -7.5159922e-07 -2.2386942e-07 -1.9631751e-06 -6.7753163e-08 -0.006554801 0 4279900 -0.0065548032 -0.0065548032 -7.4308736e-07 -2.2157849e-07 -1.9401503e-06 -6.7533272e-08 -0.0065548032 0 4280000 -0.0065548054 -0.0065548054 -7.3473334e-07 -2.1932667e-07 -1.9175424e-06 -6.7330899e-08 -0.0065548054 0 4280100 -0.0065548075 -0.0065548075 -7.2653327e-07 -2.1711303e-07 -1.8953424e-06 -6.7144357e-08 -0.0065548075 0 4280126 -0.0065548081 -0.0065548081 -7.2442602e-07 -2.1654365e-07 -1.8896361e-06 -6.7098275e-08 -0.0065548081 0 Loop time of 43.5523 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655426392212 -0.00655480807121 -0.00655480809253 Force two-norm initial, final = 4.6721e-05 4.61733e-06 Force max component initial, final = 4.49509e-05 1.10255e-06 Final line search alpha, max atom move = 1 1.10255e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.941 | 38.941 | 38.941 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.112 | 1.112 | 1.112 | 0.0 | 2.55 Output | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.05 Modify | 0.010685 | 0.010685 | 0.010685 | 0.0 | 0.02 Other | | 3.465 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4280126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4280126 -0.0065583828 -0.0065583828 -0.0050035163 0.0010279624 0.0001164876 -0.016154999 -0.0065583828 0 4280200 -0.0065584044 -0.0065584044 -3.8045953e-06 2.830105e-05 2.1852252e-06 -4.1900061e-05 -0.0065584044 0 4280300 -0.0065584186 -0.0065584186 -3.5616148e-06 5.8913149e-07 -8.5051035e-06 -2.7688723e-06 -0.0065584186 0 4280400 -0.0065584323 -0.0065584323 -3.4694489e-06 5.5070805e-07 -8.3342536e-06 -2.6248012e-06 -0.0065584323 0 4280500 -0.0065584456 -0.0065584456 -3.3806696e-06 5.4672664e-07 -8.182437e-06 -2.5062985e-06 -0.0065584456 0 4280600 -0.0065584585 -0.0065584585 -3.2951026e-06 5.4251991e-07 -8.0338802e-06 -2.3939475e-06 -0.0065584585 0 4280700 -0.0065584709 -0.0065584709 -3.2126083e-06 5.3803996e-07 -7.8884504e-06 -2.2874145e-06 -0.0065584709 0 4280800 -0.006558483 -0.006558483 -3.1330539e-06 5.3331243e-07 -7.7460804e-06 -2.1863938e-06 -0.006558483 0 4280900 -0.0065584947 -0.0065584947 -3.0563131e-06 5.2836147e-07 -7.6067048e-06 -2.0905959e-06 -0.0065584947 0 4281000 -0.0065585061 -0.0065585061 -2.9822656e-06 5.2320972e-07 -7.4702597e-06 -1.9997468e-06 -0.0065585061 0 4281100 -0.0065585172 -0.0065585172 -2.910797e-06 5.1787831e-07 -7.3366826e-06 -1.9135867e-06 -0.0065585172 0 4281200 -0.0065585279 -0.0065585279 -2.8417984e-06 5.1238701e-07 -7.2059123e-06 -1.8318699e-06 -0.0065585279 0 4281300 -0.0065585383 -0.0065585383 -2.775166e-06 5.0675432e-07 -7.0778889e-06 -1.7543635e-06 -0.0065585383 0 4281400 -0.0065585485 -0.0065585485 -2.7108011e-06 5.0099746e-07 -6.9525539e-06 -1.6808467e-06 -0.0065585485 0 4281500 -0.0065585583 -0.0065585583 -2.6486094e-06 4.9513258e-07 -6.82985e-06 -1.6111107e-06 -0.0065585583 0 4281600 -0.0065585679 -0.0065585679 -2.5885013e-06 4.8917467e-07 -6.7097211e-06 -1.5449575e-06 -0.0065585679 0 4281700 -0.0065585772 -0.0065585772 -2.5303913e-06 4.8313776e-07 -6.5921121e-06 -1.4821995e-06 -0.0065585772 0 4281800 -0.0065585863 -0.0065585863 -2.4741979e-06 4.7703489e-07 -6.4769694e-06 -1.4226591e-06 -0.0065585863 0 4281900 -0.0065585952 -0.0065585952 -2.4198433e-06 4.7087821e-07 -6.3642403e-06 -1.3661678e-06 -0.0065585952 0 4282000 -0.0065586038 -0.0065586038 -2.3672535e-06 4.6467902e-07 -6.2538732e-06 -1.3125663e-06 -0.0065586038 0 4282100 -0.0065586122 -0.0065586122 -2.3163577e-06 4.5844782e-07 -6.1458177e-06 -1.2617034e-06 -0.0065586122 0 4282200 -0.0065586204 -0.0065586204 -2.2670885e-06 4.5219438e-07 -6.0400242e-06 -1.2134358e-06 -0.0065586204 0 4282300 -0.0065586284 -0.0065586284 -2.2193815e-06 4.4592774e-07 -5.9364444e-06 -1.167628e-06 -0.0065586284 0 4282400 -0.0065586362 -0.0065586362 -2.1731753e-06 4.3965628e-07 -5.8350308e-06 -1.1241514e-06 -0.0065586362 0 4282500 -0.0065586438 -0.0065586438 -2.1284111e-06 4.3338777e-07 -5.735737e-06 -1.082884e-06 -0.0065586438 0 4282600 -0.0065586512 -0.0065586512 -2.0850329e-06 4.271294e-07 -5.6385175e-06 -1.0437106e-06 -0.0065586512 0 4282700 -0.0065586585 -0.0065586585 -2.0429872e-06 4.2088777e-07 -5.5433277e-06 -1.0065216e-06 -0.0065586585 0 4282800 -0.0065586656 -0.0065586656 -2.0022228e-06 4.14669e-07 -5.4501239e-06 -9.7121349e-07 -0.0065586656 0 4282900 -0.0065586725 -0.0065586725 -1.9626909e-06 4.0847874e-07 -5.3588635e-06 -9.3768787e-07 -0.0065586725 0 4283000 -0.0065586793 -0.0065586793 -1.9243447e-06 4.0232211e-07 -5.2695046e-06 -9.0585171e-07 -0.0065586793 0 4283100 -0.006558686 -0.006558686 -1.8871397e-06 3.9620388e-07 -5.1820061e-06 -8.7561674e-07 -0.006558686 0 4283200 -0.0065586925 -0.0065586925 -1.8510329e-06 3.9012839e-07 -5.0963279e-06 -8.4689931e-07 -0.0065586925 0 4283300 -0.0065586988 -0.0065586988 -1.8159837e-06 3.8409959e-07 -5.0124307e-06 -8.1962017e-07 -0.0065586988 0 4283400 -0.0065587051 -0.0065587051 -1.781953e-06 3.7812107e-07 -4.9302759e-06 -7.937042e-07 -0.0065587051 0 4283500 -0.0065587112 -0.0065587112 -1.7489033e-06 3.7219615e-07 -4.8498258e-06 -7.690802e-07 -0.0065587112 0 4283600 -0.0065587171 -0.0065587171 -1.7167988e-06 3.6632775e-07 -4.7710435e-06 -7.4568069e-07 -0.0065587171 0 4283700 -0.006558723 -0.006558723 -1.6856053e-06 3.6051857e-07 -4.6938927e-06 -7.234417e-07 -0.006558723 0 4283800 -0.0065587288 -0.0065587288 -1.6552899e-06 3.54771e-07 -4.6183382e-06 -7.0230262e-07 -0.0065587288 0 4283900 -0.0065587344 -0.0065587344 -1.6258213e-06 3.490872e-07 -4.5443451e-06 -6.82206e-07 -0.0065587344 0 4284000 -0.0065587399 -0.0065587399 -1.5971693e-06 3.4346905e-07 -4.4718796e-06 -6.6309737e-07 -0.0065587399 0 4284100 -0.0065587454 -0.0065587454 -1.569305e-06 3.3791828e-07 -4.4009082e-06 -6.4492511e-07 -0.0065587454 0 4284200 -0.0065587507 -0.0065587507 -1.5422009e-06 3.3243631e-07 -4.3313987e-06 -6.2764032e-07 -0.0065587507 0 4284300 -0.0065587559 -0.0065587559 -1.5158303e-06 3.2702447e-07 -4.2633189e-06 -6.111966e-07 -0.0065587559 0 4284400 -0.0065587611 -0.0065587611 -1.490168e-06 3.2168383e-07 -4.1966378e-06 -5.9555004e-07 -0.0065587611 0 4284500 -0.0065587661 -0.0065587661 -1.4651894e-06 3.1641534e-07 -4.1313247e-06 -5.8065894e-07 -0.0065587661 0 4284600 -0.0065587711 -0.0065587711 -1.4408713e-06 3.1121977e-07 -4.0673498e-06 -5.6648385e-07 -0.0065587711 0 4284700 -0.006558776 -0.006558776 -1.4171911e-06 3.0609774e-07 -4.0046838e-06 -5.5298733e-07 -0.006558776 0 4284800 -0.0065587808 -0.0065587808 -1.3941274e-06 3.0104974e-07 -3.9432981e-06 -5.401339e-07 -0.0065587808 0 4284900 -0.0065587855 -0.0065587855 -1.3716595e-06 2.9607614e-07 -3.8831645e-06 -5.2788998e-07 -0.0065587855 0 4285000 -0.0065587901 -0.0065587901 -1.3497674e-06 2.9117718e-07 -3.8242558e-06 -5.1622366e-07 -0.0065587901 0 4285100 -0.0065587947 -0.0065587947 -1.3284323e-06 2.8635299e-07 -3.766545e-06 -5.0510475e-07 -0.0065587947 0 4285200 -0.0065587992 -0.0065587992 -1.3076356e-06 2.8160361e-07 -3.7100058e-06 -4.9450465e-07 -0.0065587992 0 4285300 -0.0065588036 -0.0065588036 -1.2873599e-06 2.7692897e-07 -3.6546126e-06 -4.8439621e-07 -0.0065588036 0 4285400 -0.006558808 -0.006558808 -1.2675883e-06 2.7232893e-07 -3.6003401e-06 -4.7475372e-07 -0.006558808 0 4285500 -0.0065588123 -0.0065588123 -1.2483044e-06 2.6780328e-07 -3.5471638e-06 -4.6555281e-07 -0.0065588123 0 4285600 -0.0065588165 -0.0065588165 -1.2294927e-06 2.6335168e-07 -3.4950595e-06 -4.5677037e-07 -0.0065588165 0 4285700 -0.0065588207 -0.0065588207 -1.2111381e-06 2.5897381e-07 -3.4440037e-06 -4.4838452e-07 -0.0065588207 0 4285800 -0.0065588248 -0.0065588248 -1.1932262e-06 2.5466919e-07 -3.3939733e-06 -4.4037453e-07 -0.0065588248 0 4285900 -0.0065588288 -0.0065588288 -1.175743e-06 2.5043736e-07 -3.3449458e-06 -4.3272071e-07 -0.0065588288 0 4286000 -0.0065588328 -0.0065588328 -1.1586753e-06 2.4627777e-07 -3.2968991e-06 -4.2540444e-07 -0.0065588328 0 4286100 -0.0065588368 -0.0065588368 -1.14201e-06 2.4218983e-07 -3.2498116e-06 -4.1840808e-07 -0.0065588368 0 4286200 -0.0065588407 -0.0065588407 -1.1257347e-06 2.3817291e-07 -3.2036623e-06 -4.1171487e-07 -0.0065588407 0 4286300 -0.0065588445 -0.0065588445 -1.1098377e-06 2.3422635e-07 -3.1584304e-06 -4.0530896e-07 -0.0065588445 0 4286400 -0.0065588483 -0.0065588483 -1.0943072e-06 2.3034942e-07 -3.1140958e-06 -3.9917533e-07 -0.0065588483 0 4286500 -0.006558852 -0.006558852 -1.0791323e-06 2.265414e-07 -3.0706387e-06 -3.9329973e-07 -0.006558852 0 4286600 -0.0065588557 -0.0065588557 -1.0643023e-06 2.2280152e-07 -3.0280398e-06 -3.8766867e-07 -0.0065588557 0 4286700 -0.0065588593 -0.0065588593 -1.0498069e-06 2.1912898e-07 -2.9862802e-06 -3.8226936e-07 -0.0065588593 0 4286800 -0.0065588629 -0.0065588629 -1.0356361e-06 2.1552296e-07 -2.9453415e-06 -3.770897e-07 -0.0065588629 0 4286900 -0.0065588664 -0.0065588664 -1.0217804e-06 2.1198263e-07 -2.9052055e-06 -3.7211819e-07 -0.0065588664 0 4287000 -0.0065588699 -0.0065588699 -1.0082305e-06 2.0850714e-07 -2.8658547e-06 -3.6734398e-07 -0.0065588699 0 4287100 -0.0065588734 -0.0065588734 -9.9497761e-07 2.0509562e-07 -2.8272717e-06 -3.6275673e-07 -0.0065588734 0 4287200 -0.0065588768 -0.0065588768 -9.8201308e-07 2.0174719e-07 -2.7894397e-06 -3.5834671e-07 -0.0065588768 0 4287300 -0.0065588802 -0.0065588802 -9.6932863e-07 1.9846094e-07 -2.7523422e-06 -3.5410466e-07 -0.0065588802 0 4287400 -0.0065588835 -0.0065588835 -9.5691625e-07 1.95236e-07 -2.7159629e-06 -3.5002181e-07 -0.0065588835 0 4287500 -0.0065588868 -0.0065588868 -9.4476823e-07 1.9207143e-07 -2.6802862e-06 -3.4608988e-07 -0.0065588868 0 4287600 -0.0065588901 -0.0065588901 -9.3287709e-07 1.8896634e-07 -2.6452966e-06 -3.4230098e-07 -0.0065588901 0 4287700 -0.0065588933 -0.0065588933 -9.2123564e-07 1.859198e-07 -2.6109791e-06 -3.3864768e-07 -0.0065588933 0 4287800 -0.0065588965 -0.0065588965 -9.0983694e-07 1.8293089e-07 -2.5773188e-06 -3.3512292e-07 -0.0065588965 0 4287900 -0.0065588996 -0.0065588996 -8.9867423e-07 1.799987e-07 -2.5443014e-06 -3.3172003e-07 -0.0065588996 0 4288000 -0.0065589028 -0.0065589028 -8.8774104e-07 1.771223e-07 -2.5119127e-06 -3.2843266e-07 -0.0065589028 0 4288100 -0.0065589058 -0.0065589058 -8.7703108e-07 1.7430076e-07 -2.4801392e-06 -3.2525483e-07 -0.0065589058 0 4288200 -0.0065589089 -0.0065589089 -8.6653826e-07 1.7153319e-07 -2.4489671e-06 -3.2218085e-07 -0.0065589089 0 4288300 -0.0065589119 -0.0065589119 -8.5625673e-07 1.6881866e-07 -2.4183835e-06 -3.1920538e-07 -0.0065589119 0 4288400 -0.0065589149 -0.0065589149 -8.461808e-07 1.6615625e-07 -2.3883754e-06 -3.1632328e-07 -0.0065589149 0 4288500 -0.0065589178 -0.0065589178 -8.3630498e-07 1.6354508e-07 -2.3589303e-06 -3.1352976e-07 -0.0065589178 0 4288600 -0.0065589208 -0.0065589208 -8.2662396e-07 1.6098423e-07 -2.3300358e-06 -3.1082025e-07 -0.0065589208 0 4288700 -0.0065589237 -0.0065589237 -8.1713259e-07 1.584728e-07 -2.3016801e-06 -3.0819045e-07 -0.0065589237 0 4288800 -0.0065589265 -0.0065589265 -8.0782588e-07 1.5600994e-07 -2.2738514e-06 -3.0563624e-07 -0.0065589265 0 4288900 -0.0065589294 -0.0065589294 -7.9869903e-07 1.5359473e-07 -2.2465381e-06 -3.0315375e-07 -0.0065589294 0 4289000 -0.0065589322 -0.0065589322 -7.8974736e-07 1.5122633e-07 -2.2197291e-06 -3.0073933e-07 -0.0065589322 0 4289100 -0.0065589349 -0.0065589349 -7.8096634e-07 1.4890388e-07 -2.1934134e-06 -2.9838949e-07 -0.0065589349 0 4289200 -0.0065589377 -0.0065589377 -7.7235161e-07 1.4662651e-07 -2.1675804e-06 -2.9610096e-07 -0.0065589377 0 4289300 -0.0065589404 -0.0065589404 -7.6389892e-07 1.4439339e-07 -2.1422195e-06 -2.9387062e-07 -0.0065589404 0 4289400 -0.0065589431 -0.0065589431 -7.5560417e-07 1.4220368e-07 -2.1173206e-06 -2.9169556e-07 -0.0065589431 0 4289500 -0.0065589458 -0.0065589458 -7.4746336e-07 1.4005655e-07 -2.0928737e-06 -2.8957296e-07 -0.0065589458 0 4289600 -0.0065589485 -0.0065589485 -7.3947264e-07 1.3795122e-07 -2.0688689e-06 -2.8750021e-07 -0.0065589485 0 4289700 -0.0065589511 -0.0065589511 -7.3162828e-07 1.3588685e-07 -2.0452969e-06 -2.8547479e-07 -0.0065589511 0 4289800 -0.0065589537 -0.0065589537 -7.2392663e-07 1.3386266e-07 -2.0221482e-06 -2.8349437e-07 -0.0065589537 0 4289900 -0.0065589563 -0.0065589563 -7.1636417e-07 1.3187789e-07 -1.9994137e-06 -2.815567e-07 -0.0065589563 0 4290000 -0.0065589588 -0.0065589588 -7.0893749e-07 1.2993176e-07 -1.9770845e-06 -2.7965968e-07 -0.0065589588 0 4290100 -0.0065589613 -0.0065589613 -7.0164329e-07 1.280235e-07 -1.9551521e-06 -2.7780132e-07 -0.0065589613 0 4290126 -0.006558962 -0.006558962 -6.997681e-07 1.2753347e-07 -1.9495135e-06 -2.7732424e-07 -0.006558962 0 Loop time of 43.5234 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655838278133 -0.00655896196755 -0.00655896199268 Force two-norm initial, final = 4.44657e-05 5.01325e-06 Force max component initial, final = 4.26961e-05 1.17505e-06 Final line search alpha, max atom move = 1 1.17505e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.99 | 38.99 | 38.99 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3 | 1.3 | 1.3 | 0.0 | 2.99 Output | 0.064607 | 0.064607 | 0.064607 | 0.0 | 0.15 Modify | 0.067728 | 0.067728 | 0.067728 | 0.0 | 0.16 Other | | 3.101 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4290126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4290126 -0.0065623923 -0.0065623923 -0.0047615042 0.00024027248 0.00023489732 -0.014759683 -0.0065623923 0 4290200 -0.0065624108 -0.0065624108 -3.0897535e-06 2.1912517e-05 6.8910182e-06 -3.8072796e-05 -0.0065624108 0 4290300 -0.0065624235 -0.0065624235 -2.8883078e-06 1.7447066e-06 -7.7021768e-06 -2.7074532e-06 -0.0065624235 0 4290400 -0.0065624359 -0.0065624359 -2.8157954e-06 1.7010363e-06 -7.5622883e-06 -2.5861343e-06 -0.0065624359 0 4290500 -0.0065624478 -0.0065624478 -2.7459568e-06 1.6757569e-06 -7.4264395e-06 -2.4871878e-06 -0.0065624478 0 4290600 -0.0065624595 -0.0065624595 -2.6786618e-06 1.6506906e-06 -7.293495e-06 -2.393181e-06 -0.0065624595 0 4290700 -0.0065624708 -0.0065624708 -2.6137989e-06 1.625821e-06 -7.1633693e-06 -2.3038484e-06 -0.0065624708 0 4290800 -0.0065624817 -0.0065624817 -2.5512622e-06 1.6011622e-06 -7.0360013e-06 -2.2189475e-06 -0.0065624817 0 4290900 -0.0065624924 -0.0065624924 -2.4909509e-06 1.5767269e-06 -6.9113312e-06 -2.1382483e-06 -0.0065624924 0 4291000 -0.0065625028 -0.0065625028 -2.4327689e-06 1.5525267e-06 -6.7893004e-06 -2.0615331e-06 -0.0065625028 0 4291100 -0.0065625129 -0.0065625129 -2.3766251e-06 1.5285721e-06 -6.6698518e-06 -1.9885955e-06 -0.0065625129 0 4291200 -0.0065625228 -0.0065625228 -2.3224324e-06 1.5048725e-06 -6.5529295e-06 -1.9192402e-06 -0.0065625228 0 4291300 -0.0065625324 -0.0065625324 -2.2701082e-06 1.4814362e-06 -6.4384787e-06 -1.853282e-06 -0.0065625324 0 4291400 -0.0065625417 -0.0065625417 -2.2195736e-06 1.4582706e-06 -6.3264459e-06 -1.7905455e-06 -0.0065625417 0 4291500 -0.0065625508 -0.0065625508 -2.1707536e-06 1.4353824e-06 -6.2167787e-06 -1.7308644e-06 -0.0065625508 0 4291600 -0.0065625597 -0.0065625597 -2.1235766e-06 1.4127772e-06 -6.1094258e-06 -1.6740812e-06 -0.0065625597 0 4291700 -0.0065625684 -0.0065625684 -2.0779746e-06 1.39046e-06 -6.0043372e-06 -1.6200466e-06 -0.0065625684 0 4291800 -0.0065625768 -0.0065625768 -2.0338826e-06 1.3684351e-06 -5.9014636e-06 -1.5686192e-06 -0.0065625768 0 4291900 -0.0065625851 -0.0065625851 -1.9912386e-06 1.3467061e-06 -5.800757e-06 -1.519665e-06 -0.0065625851 0 4292000 -0.0065625932 -0.0065625932 -1.9499838e-06 1.3252759e-06 -5.7021704e-06 -1.4730568e-06 -0.0065625932 0 4292100 -0.0065626011 -0.0065626011 -1.9100617e-06 1.304147e-06 -5.6056577e-06 -1.4286743e-06 -0.0065626011 0 4292200 -0.0065626088 -0.0065626088 -1.8714187e-06 1.2833211e-06 -5.511174e-06 -1.3864033e-06 -0.0065626088 0 4292300 -0.0065626163 -0.0065626163 -1.8340037e-06 1.2627996e-06 -5.4186749e-06 -1.3461357e-06 -0.0065626163 0 4292400 -0.0065626237 -0.0065626237 -1.7977676e-06 1.2425835e-06 -5.3281175e-06 -1.3077689e-06 -0.0065626237 0 4292500 -0.0065626309 -0.0065626309 -1.762664e-06 1.2226731e-06 -5.2394593e-06 -1.2712056e-06 -0.0065626309 0 4292600 -0.006562638 -0.006562638 -1.7286481e-06 1.2030686e-06 -5.1526591e-06 -1.2363538e-06 -0.006562638 0 4292700 -0.0065626449 -0.0065626449 -1.6956776e-06 1.1837695e-06 -5.0676763e-06 -1.2031261e-06 -0.0065626449 0 4292800 -0.0065626517 -0.0065626517 -1.6637118e-06 1.1647753e-06 -4.9844712e-06 -1.1714396e-06 -0.0065626517 0 4292900 -0.0065626583 -0.0065626583 -1.632712e-06 1.1460849e-06 -4.903005e-06 -1.1412159e-06 -0.0065626583 0 4293000 -0.0065626648 -0.0065626648 -1.602641e-06 1.1276972e-06 -4.8232397e-06 -1.1123804e-06 -0.0065626648 0 4293100 -0.0065626712 -0.0065626712 -1.5734635e-06 1.1096105e-06 -4.7451382e-06 -1.0848626e-06 -0.0065626712 0 4293200 -0.0065626775 -0.0065626775 -1.5451455e-06 1.091823e-06 -4.668664e-06 -1.0585956e-06 -0.0065626775 0 4293300 -0.0065626836 -0.0065626836 -1.5176549e-06 1.0743328e-06 -4.5937815e-06 -1.033516e-06 -0.0065626836 0 4293400 -0.0065626897 -0.0065626897 -1.4909605e-06 1.0571377e-06 -4.5204557e-06 -1.0095634e-06 -0.0065626897 0 4293500 -0.0065626956 -0.0065626956 -1.4650328e-06 1.0402351e-06 -4.4486526e-06 -9.8668096e-07 -0.0065626956 0 4293600 -0.0065627014 -0.0065627014 -1.4398435e-06 1.0236226e-06 -4.3783387e-06 -9.6481447e-07 -0.0065627014 0 4293700 -0.0065627072 -0.0065627072 -1.4153655e-06 1.0072974e-06 -4.3094813e-06 -9.4391262e-07 -0.0065627072 0 4293800 -0.0065627128 -0.0065627128 -1.3915729e-06 9.9125667e-07 -4.2420485e-06 -9.2392676e-07 -0.0065627128 0 4293900 -0.0065627183 -0.0065627183 -1.3684407e-06 9.7549731e-07 -4.1760088e-06 -9.0481074e-07 -0.0065627183 0 4294000 -0.0065627237 -0.0065627237 -1.3459454e-06 9.6001624e-07 -4.1113316e-06 -8.8652078e-07 -0.0065627237 0 4294100 -0.0065627291 -0.0065627291 -1.324064e-06 9.4481023e-07 -4.047987e-06 -8.6901538e-07 -0.0065627291 0 4294200 -0.0065627343 -0.0065627343 -1.3027749e-06 9.2987597e-07 -3.9859455e-06 -8.5225513e-07 -0.0065627343 0 4294300 -0.0065627395 -0.0065627395 -1.282057e-06 9.1521007e-07 -3.9251784e-06 -8.3620272e-07 -0.0065627395 0 4294400 -0.0065627446 -0.0065627446 -1.2618905e-06 9.0080907e-07 -3.8656577e-06 -8.2082272e-07 -0.0065627446 0 4294500 -0.0065627496 -0.0065627496 -1.242256e-06 8.8666942e-07 -3.8073558e-06 -8.0608153e-07 -0.0065627496 0 4294600 -0.0065627546 -0.0065627546 -1.2231352e-06 8.7278756e-07 -3.7502459e-06 -7.9194724e-07 -0.0065627546 0 4294700 -0.0065627594 -0.0065627594 -1.2045104e-06 8.5915987e-07 -3.6943015e-06 -7.7838967e-07 -0.0065627594 0 4294800 -0.0065627642 -0.0065627642 -1.1863648e-06 8.4578269e-07 -3.639497e-06 -7.6538011e-07 -0.0065627642 0 4294900 -0.006562769 -0.006562769 -1.1686821e-06 8.3265234e-07 -3.5858072e-06 -7.5289135e-07 -0.006562769 0 4295000 -0.0065627736 -0.0065627736 -1.1514466e-06 8.197651e-07 -3.5332074e-06 -7.4089759e-07 -0.0065627736 0 4295100 -0.0065627782 -0.0065627782 -1.1346435e-06 8.0711727e-07 -3.4816735e-06 -7.2937433e-07 -0.0065627782 0 4295200 -0.0065627827 -0.0065627827 -1.1182584e-06 7.9470509e-07 -3.4311819e-06 -7.1829834e-07 -0.0065627827 0 4295300 -0.0065627872 -0.0065627872 -1.1022774e-06 7.8252484e-07 -3.3817096e-06 -7.0764758e-07 -0.0065627872 0 4295400 -0.0065627916 -0.0065627916 -1.0866875e-06 7.7057278e-07 -3.333234e-06 -6.9740113e-07 -0.0065627916 0 4295500 -0.006562796 -0.006562796 -1.0714757e-06 7.5884518e-07 -3.2857331e-06 -6.8753916e-07 -0.006562796 0 4295600 -0.0065628003 -0.0065628003 -1.0566299e-06 7.4733831e-07 -3.2391852e-06 -6.7804284e-07 -0.0065628003 0 4295700 -0.0065628045 -0.0065628045 -1.0421384e-06 7.3604844e-07 -3.1935694e-06 -6.6889429e-07 -0.0065628045 0 4295800 -0.0065628087 -0.0065628087 -1.0279898e-06 7.2497192e-07 -3.1488648e-06 -6.6007656e-07 -0.0065628087 0 4295900 -0.0065628128 -0.0065628128 -1.0141733e-06 7.1410504e-07 -3.1050515e-06 -6.5157358e-07 -0.0065628128 0 4296000 -0.0065628169 -0.0065628169 -1.0006785e-06 7.0344416e-07 -3.0621096e-06 -6.4337006e-07 -0.0065628169 0 4296100 -0.0065628209 -0.0065628209 -9.8749524e-07 6.9298566e-07 -3.0200198e-06 -6.3545154e-07 -0.0065628209 0 4296200 -0.0065628249 -0.0065628249 -9.746139e-07 6.8272593e-07 -2.9787634e-06 -6.2780426e-07 -0.0065628249 0 4296300 -0.0065628288 -0.0065628288 -9.6202517e-07 6.7266141e-07 -2.9383218e-06 -6.2041516e-07 -0.0065628288 0 4296400 -0.0065628327 -0.0065628327 -9.4972011e-07 6.6278855e-07 -2.898677e-06 -6.1327187e-07 -0.0065628327 0 4296500 -0.0065628366 -0.0065628366 -9.3769006e-07 6.5310387e-07 -2.8598114e-06 -6.0636264e-07 -0.0065628366 0 4296600 -0.0065628404 -0.0065628404 -9.2592673e-07 6.436039e-07 -2.8217078e-06 -5.9967631e-07 -0.0065628404 0 4296700 -0.0065628441 -0.0065628441 -9.1442211e-07 6.3428522e-07 -2.7843493e-06 -5.9320229e-07 -0.0065628441 0 4296800 -0.0065628478 -0.0065628478 -9.031685e-07 6.2514441e-07 -2.7477194e-06 -5.8693053e-07 -0.0065628478 0 4296900 -0.0065628515 -0.0065628515 -8.9215846e-07 6.1617817e-07 -2.711802e-06 -5.808515e-07 -0.0065628515 0 4297000 -0.0065628552 -0.0065628552 -8.8138483e-07 6.0738316e-07 -2.6765815e-06 -5.7495612e-07 -0.0065628552 0 4297100 -0.0065628588 -0.0065628588 -8.7084071e-07 5.9875614e-07 -2.6420424e-06 -5.6923582e-07 -0.0065628588 0 4297200 -0.0065628623 -0.0065628623 -8.6051943e-07 5.9029387e-07 -2.6081697e-06 -5.6368243e-07 -0.0065628623 0 4297300 -0.0065628658 -0.0065628658 -8.5041457e-07 5.819932e-07 -2.5749487e-06 -5.582882e-07 -0.0065628658 0 4297400 -0.0065628693 -0.0065628693 -8.4051994e-07 5.7385097e-07 -2.542365e-06 -5.5304576e-07 -0.0065628693 0 4297500 -0.0065628728 -0.0065628728 -8.3082955e-07 5.6586412e-07 -2.5104046e-06 -5.4794815e-07 -0.0065628728 0 4297600 -0.0065628762 -0.0065628762 -8.2133764e-07 5.5802961e-07 -2.4790538e-06 -5.4298873e-07 -0.0065628762 0 4297700 -0.0065628796 -0.0065628796 -8.1203862e-07 5.5034444e-07 -2.4482991e-06 -5.381612e-07 -0.0065628796 0 4297800 -0.0065628829 -0.0065628829 -8.0292713e-07 5.4280566e-07 -2.4181275e-06 -5.3345957e-07 -0.0065628829 0 4297900 -0.0065628862 -0.0065628862 -7.9399798e-07 5.3541037e-07 -2.3885261e-06 -5.2887818e-07 -0.0065628862 0 4298000 -0.0065628895 -0.0065628895 -7.8524612e-07 5.2815573e-07 -2.3594825e-06 -5.2441164e-07 -0.0065628895 0 4298100 -0.0065628928 -0.0065628928 -7.7666673e-07 5.2103891e-07 -2.3309843e-06 -5.2005481e-07 -0.0065628928 0 4298200 -0.006562896 -0.006562896 -7.6825511e-07 5.1405717e-07 -2.3030197e-06 -5.1580284e-07 -0.006562896 0 4298300 -0.0065628992 -0.0065628992 -7.6000674e-07 5.072078e-07 -2.2755769e-06 -5.116511e-07 -0.0065628992 0 4298400 -0.0065629023 -0.0065629023 -7.5191723e-07 5.0048812e-07 -2.2486446e-06 -5.0759522e-07 -0.0065629023 0 4298500 -0.0065629055 -0.0065629055 -7.4398236e-07 4.9389551e-07 -2.2222116e-06 -5.0363102e-07 -0.0065629055 0 4298600 -0.0065629086 -0.0065629086 -7.3619802e-07 4.874274e-07 -2.1962669e-06 -4.9975455e-07 -0.0065629086 0 4298700 -0.0065629116 -0.0065629116 -7.2856027e-07 4.8108126e-07 -2.1708e-06 -4.9596203e-07 -0.0065629116 0 4298800 -0.0065629147 -0.0065629147 -7.2106525e-07 4.748546e-07 -2.1458005e-06 -4.9224989e-07 -0.0065629147 0 4298900 -0.0065629177 -0.0065629177 -7.1370928e-07 4.6874499e-07 -2.1212581e-06 -4.8861475e-07 -0.0065629177 0 4299000 -0.0065629207 -0.0065629207 -7.0648874e-07 4.6275004e-07 -2.0971629e-06 -4.8505339e-07 -0.0065629207 0 4299100 -0.0065629237 -0.0065629237 -6.9940018e-07 4.5686738e-07 -2.0735052e-06 -4.8156271e-07 -0.0065629237 0 4299200 -0.0065629266 -0.0065629266 -6.9244023e-07 4.5109473e-07 -2.0502756e-06 -4.7813982e-07 -0.0065629266 0 4299300 -0.0065629295 -0.0065629295 -6.8560562e-07 4.4542982e-07 -2.0274647e-06 -4.7478195e-07 -0.0065629295 0 4299400 -0.0065629324 -0.0065629324 -6.7889321e-07 4.3987042e-07 -2.0050636e-06 -4.7148648e-07 -0.0065629324 0 4299500 -0.0065629353 -0.0065629353 -6.7229993e-07 4.3441437e-07 -1.9830633e-06 -4.6825088e-07 -0.0065629353 0 4299600 -0.0065629381 -0.0065629381 -6.6582281e-07 4.2905953e-07 -1.9614552e-06 -4.6507279e-07 -0.0065629381 0 4299700 -0.0065629409 -0.0065629409 -6.59459e-07 4.238038e-07 -1.9402309e-06 -4.6194994e-07 -0.0065629409 0 4299800 -0.0065629437 -0.0065629437 -6.532057e-07 4.1864513e-07 -1.919382e-06 -4.588802e-07 -0.0065629437 0 4299900 -0.0065629465 -0.0065629465 -6.4706021e-07 4.1358153e-07 -1.8989007e-06 -4.558615e-07 -0.0065629465 0 4300000 -0.0065629493 -0.0065629493 -6.4101992e-07 4.0861099e-07 -1.8787788e-06 -4.5289191e-07 -0.0065629493 0 4300100 -0.006562952 -0.006562952 -6.3508229e-07 4.0373162e-07 -1.8590089e-06 -4.4996957e-07 -0.006562952 0 4300126 -0.0065629527 -0.0065629527 -6.3355502e-07 4.0247767e-07 -1.8539254e-06 -4.492173e-07 -0.0065629527 0 Loop time of 43.5232 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656239227728 -0.00656295268684 -0.00656295271399 Force two-norm initial, final = 4.06502e-05 5.21086e-06 Force max component initial, final = 3.8992e-05 1.19286e-06 Final line search alpha, max atom move = 1 1.19286e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.134 | 39.134 | 39.134 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1941 | 1.1941 | 1.1941 | 0.0 | 2.74 Output | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.05 Modify | 0.027105 | 0.027105 | 0.027105 | 0.0 | 0.06 Other | | 3.149 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4300126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4300126 -0.0065654658 -0.0065654658 -0.0034358451 -0.00050024664 0.0010609014 -0.01086819 -0.0065654658 0 4300200 -0.0065654777 -0.0065654777 -2.1040763e-06 7.1965424e-06 1.4701839e-05 -2.821061e-05 -0.0065654777 0 4300300 -0.0065654869 -0.0065654869 -1.9751268e-06 2.0064826e-06 -5.9362281e-06 -1.995635e-06 -0.0065654869 0 4300400 -0.0065654959 -0.0065654959 -1.9289145e-06 1.9865129e-06 -5.8542255e-06 -1.9190308e-06 -0.0065654959 0 4300500 -0.0065655046 -0.0065655046 -1.8843844e-06 1.9536081e-06 -5.7491322e-06 -1.8576292e-06 -0.0065655046 0 4300600 -0.0065655131 -0.0065655131 -1.8414734e-06 1.9211428e-06 -5.6463058e-06 -1.7992571e-06 -0.0065655131 0 4300700 -0.0065655214 -0.0065655214 -1.8001095e-06 1.889169e-06 -5.5457467e-06 -1.7437507e-06 -0.0065655214 0 4300800 -0.0065655295 -0.0065655295 -1.7602245e-06 1.8576882e-06 -5.4474029e-06 -1.6909587e-06 -0.0065655295 0 4300900 -0.0065655374 -0.0065655374 -1.7217536e-06 1.8267008e-06 -5.3512234e-06 -1.6407381e-06 -0.0065655374 0 4301000 -0.0065655452 -0.0065655452 -1.684635e-06 1.7962067e-06 -5.2571582e-06 -1.5929535e-06 -0.0065655452 0 4301100 -0.0065655527 -0.0065655527 -1.64881e-06 1.7662052e-06 -5.1651586e-06 -1.5474768e-06 -0.0065655527 0 4301200 -0.0065655601 -0.0065655601 -1.6142229e-06 1.736695e-06 -5.0751772e-06 -1.5041867e-06 -0.0065655601 0 4301300 -0.0065655673 -0.0065655673 -1.5808206e-06 1.7076743e-06 -4.9871674e-06 -1.4629686e-06 -0.0065655673 0 4301400 -0.0065655743 -0.0065655743 -1.5485523e-06 1.6791408e-06 -4.9010839e-06 -1.4237139e-06 -0.0065655743 0 4301500 -0.0065655812 -0.0065655812 -1.5173701e-06 1.6510917e-06 -4.8168824e-06 -1.3863197e-06 -0.0065655812 0 4301600 -0.0065655879 -0.0065655879 -1.4872282e-06 1.6235239e-06 -4.7345196e-06 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-5.1828753e-07 -0.0065659066 0 4309800 -0.0065659092 -0.0065659092 -5.2711641e-07 4.9517073e-07 -1.5611586e-06 -5.1536131e-07 -0.0065659092 0 4309900 -0.0065659117 -0.0065659117 -5.2284571e-07 4.8963745e-07 -1.5457025e-06 -5.1247209e-07 -0.0065659117 0 4310000 -0.0065659143 -0.0065659143 -5.1864249e-07 4.8420494e-07 -1.5305137e-06 -5.0961871e-07 -0.0065659143 0 4310100 -0.0065659168 -0.0065659168 -5.1450516e-07 4.7887107e-07 -1.5155865e-06 -5.0680003e-07 -0.0065659168 0 4310126 -0.0065659174 -0.0065659174 -5.1344006e-07 4.7750016e-07 -1.5117476e-06 -5.0607273e-07 -0.0065659174 0 Loop time of 43.367 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656546575081 -0.00656591741144 -0.00656591743653 Force two-norm initial, final = 3.04694e-05 5.00948e-06 Force max component initial, final = 2.87003e-05 1.1e-06 Final line search alpha, max atom move = 1 1.1e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.182 | 39.182 | 39.182 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95355 | 0.95355 | 0.95355 | 0.0 | 2.20 Output | 0.023899 | 0.023899 | 0.023899 | 0.0 | 0.06 Modify | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.07 Other | | 3.176 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4310126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4310126 -0.0065674138 -0.0065674138 -0.0020462142 -0.0015000567 0.0017162607 -0.0063548466 -0.0065674138 0 4310200 -0.0065674197 -0.0065674197 -1.16032e-06 -1.0491705e-05 2.2905804e-05 -1.5895059e-05 -0.0065674197 0 4310300 -0.0065674249 -0.0065674249 -1.1017023e-06 1.3093795e-06 -3.5670316e-06 -1.0474548e-06 -0.0065674249 0 4310400 -0.00656743 -0.00656743 -1.0806324e-06 1.3339852e-06 -3.5575753e-06 -1.0183072e-06 -0.00656743 0 4310500 -0.0065674349 -0.0065674349 -1.060247e-06 1.3105991e-06 -3.4954261e-06 -9.9591399e-07 -0.0065674349 0 4310600 -0.0065674398 -0.0065674398 -1.0405547e-06 1.2875305e-06 -3.4345781e-06 -9.7461653e-07 -0.0065674398 0 4310700 -0.0065674446 -0.0065674446 -1.0215255e-06 1.2649136e-06 -3.3751342e-06 -9.5435594e-07 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-0.0065677118 -3.849447e-07 3.4883042e-07 -1.0570158e-06 -4.4664867e-07 -0.0065677118 0 4319900 -0.0065677138 -0.0065677138 -3.8243394e-07 3.4533764e-07 -1.0479406e-06 -4.4469886e-07 -0.0065677138 0 4320000 -0.0065677158 -0.0065677158 -3.7995735e-07 3.4190739e-07 -1.0390156e-06 -4.427638e-07 -0.0065677158 0 4320100 -0.0065677178 -0.0065677178 -3.7751418e-07 3.3853831e-07 -1.0302377e-06 -4.4084317e-07 -0.0065677178 0 4320126 -0.0065677184 -0.0065677184 -3.7688434e-07 3.376722e-07 -1.0279791e-06 -4.4034613e-07 -0.0065677184 0 Loop time of 43.761 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656741381624 -0.00656771834054 -0.00656771836058 Force two-norm initial, final = 1.92591e-05 4.47653e-06 Force max component initial, final = 1.67769e-05 9.14672e-07 Final line search alpha, max atom move = 1 9.14672e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.651 | 39.651 | 39.651 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85707 | 0.85707 | 0.85707 | 0.0 | 1.96 Output | 0.003372 | 0.003372 | 0.003372 | 0.0 | 0.01 Modify | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.07 Other | | 3.218 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4320126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4320126 -0.0065679865 -0.0065679865 -0.00040797139 -0.0025033842 0.0023908722 -0.0011114021 -0.0065679865 0 4320200 -0.0065679889 -0.0065679889 -4.3644678e-07 -2.9686174e-05 3.0587166e-05 -2.2103323e-06 -0.0065679889 0 4320300 -0.0065679911 -0.0065679911 -4.4609255e-07 2.2160889e-07 -1.1278647e-06 -4.320218e-07 -0.0065679911 0 4320400 -0.0065679933 -0.0065679933 -4.4203478e-07 3.0174148e-07 -1.1962433e-06 -4.3160255e-07 -0.0065679933 0 4320500 -0.0065679955 -0.0065679955 -4.3799542e-07 2.9726367e-07 -1.1813947e-06 -4.298552e-07 -0.0065679955 0 4320600 -0.0065679977 -0.0065679977 -4.3404105e-07 2.9265791e-07 -1.1666461e-06 -4.2813492e-07 -0.0065679977 0 4320700 -0.0065679998 -0.0065679998 -4.3016914e-07 2.8815478e-07 -1.152216e-06 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-3.1238543e-07 -0.0065681532 0 4329800 -0.0065681546 -0.0065681546 -2.4719317e-07 1.0780009e-07 -5.3806687e-07 -3.1131272e-07 -0.0065681546 0 4329900 -0.006568156 -0.006568156 -2.4609598e-07 1.0704354e-07 -5.350874e-07 -3.1024408e-07 -0.006568156 0 4330000 -0.0065681574 -0.0065681574 -2.4500864e-07 1.0629842e-07 -5.3214481e-07 -3.0917954e-07 -0.0065681574 0 4330100 -0.0065681587 -0.0065681587 -2.4393101e-07 1.0556448e-07 -5.2923839e-07 -3.0811911e-07 -0.0065681587 0 4330126 -0.0065681591 -0.0065681591 -2.4365239e-07 1.0537545e-07 -5.2848856e-07 -3.0784407e-07 -0.0065681591 0 Loop time of 43.7226 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656798650485 -0.006568159061 -0.00656815907461 Force two-norm initial, final = 1.06986e-05 3.68989e-06 Force max component initial, final = 6.60787e-06 7.21173e-07 Final line search alpha, max atom move = 1 7.21173e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.283 | 39.283 | 39.283 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90194 | 0.90194 | 0.90194 | 0.0 | 2.06 Output | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.01 Modify | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.10 Other | | 3.491 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4330126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4330126 -0.0065671852 -0.0065671852 0.001234064 -0.0033496041 0.0029641326 0.0040876633 -0.0065671852 0 4330200 -0.0065671882 -0.0065671882 6.1214804e-10 -4.6051661e-05 3.5982091e-05 1.0071406e-05 -0.0065671882 0 4330300 -0.0065671897 -0.0065671897 -6.806754e-08 -2.3470224e-07 7.0920787e-07 -6.7870825e-07 -0.0065671897 0 4330400 -0.0065671912 -0.0065671912 -6.9319278e-08 -1.1629246e-07 5.7731744e-07 -6.6898281e-07 -0.0065671912 0 4330500 -0.0065671927 -0.0065671927 -7.0518773e-08 -1.1314525e-07 5.5433746e-07 -6.5274853e-07 -0.0065671927 0 4330600 -0.0065671941 -0.0065671941 -7.1750869e-08 -1.1041727e-07 5.3233525e-07 -6.3717059e-07 -0.0065671941 0 4330700 -0.0065671955 -0.0065671955 -7.3009979e-08 -1.0779258e-07 5.1098792e-07 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-3.2234526e-08 -1.381955e-07 -2.0944744e-07 -0.0065672847 0 4339800 -0.0065672855 -0.0065672855 -1.2657435e-07 -3.2017567e-08 -1.3947743e-07 -2.0822806e-07 -0.0065672855 0 4339900 -0.0065672863 -0.0065672863 -1.2651658e-07 -3.1804607e-08 -1.4071623e-07 -2.0702891e-07 -0.0065672863 0 4340000 -0.0065672871 -0.0065672871 -1.2645269e-07 -3.1595524e-08 -1.419131e-07 -2.0584944e-07 -0.0065672871 0 4340100 -0.0065672879 -0.0065672879 -1.2638286e-07 -3.1390226e-08 -1.4306924e-07 -2.0468912e-07 -0.0065672879 0 4340126 -0.0065672881 -0.0065672881 -1.2636375e-07 -3.1337452e-08 -1.4336329e-07 -2.043905e-07 -0.0065672881 0 Loop time of 43.7061 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656718518203 -0.0065672881001 -0.0065672881081 Force two-norm initial, final = 1.64685e-05 2.82798e-06 Force max component initial, final = 1.07892e-05 5.32643e-07 Final line search alpha, max atom move = 1 5.32643e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.6 | 38.6 | 38.6 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2077 | 1.2077 | 1.2077 | 0.0 | 2.76 Output | 0.044255 | 0.044255 | 0.044255 | 0.0 | 0.10 Modify | 0.063948 | 0.063948 | 0.063948 | 0.0 | 0.15 Other | | 3.79 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4340126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4340126 -0.0065650523 -0.0065650523 0.0029489414 -0.0036260776 0.0034728468 0.0090000549 -0.0065650523 0 4340200 -0.0065650594 -0.0065650594 2.5459947e-07 -5.5618415e-05 3.6751638e-05 1.9630575e-05 -0.0065650594 0 4340300 -0.0065650623 -0.0065650623 1.3225611e-07 6.3362552e-07 1.6004119e-06 -1.8372691e-06 -0.0065650623 0 4340400 -0.0065650651 -0.0065650651 1.3399289e-07 7.4505421e-07 1.4372808e-06 -1.7803563e-06 -0.0065650651 0 4340500 -0.0065650677 -0.0065650677 1.3533493e-07 7.2504176e-07 1.3963989e-06 -1.7154358e-06 -0.0065650677 0 4340600 -0.0065650703 -0.0065650703 1.3622932e-07 7.0520237e-07 1.3570288e-06 -1.6535432e-06 -0.0065650703 0 4340700 -0.0065650727 -0.0065650727 1.3671529e-07 6.8587793e-07 1.3187909e-06 -1.594523e-06 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-0.0065650923 -0.0065650923 1.259513e-07 5.1855214e-07 9.9185486e-07 -1.1325531e-06 -0.0065650923 0 4341800 -0.0065650939 -0.0065650939 1.2384588e-07 5.0417323e-07 9.6408551e-07 -1.0967211e-06 -0.0065650939 0 4341900 -0.0065650954 -0.0065650954 1.21628e-07 4.9018076e-07 9.3710865e-07 -1.0624054e-06 -0.0065650954 0 4342000 -0.0065650969 -0.0065650969 1.1931178e-07 4.7656487e-07 9.1090097e-07 -1.0295305e-06 -0.0065650969 0 4342100 -0.0065650983 -0.0065650983 1.1691023e-07 4.633159e-07 8.8543972e-07 -9.9802494e-07 -0.0065650983 0 4342200 -0.0065650997 -0.0065650997 1.1443531e-07 4.5042437e-07 8.6070289e-07 -9.6782134e-07 -0.0065650997 0 4342300 -0.006565101 -0.006565101 1.11898e-07 4.3788096e-07 8.3666905e-07 -9.38856e-07 -0.006565101 0 4342400 -0.0065651023 -0.0065651023 1.0930842e-07 4.2567657e-07 8.1331741e-07 -9.1106873e-07 -0.0065651023 0 4342500 -0.0065651035 -0.0065651035 1.0667582e-07 4.1380225e-07 7.9062782e-07 -8.8440263e-07 -0.0065651035 0 4342600 -0.0065651048 -0.0065651048 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3.1138379e-07 5.9610696e-07 -6.6888846e-07 -0.0065651143 0 4343600 -0.0065651153 -0.0065651153 7.685382e-08 3.0260468e-07 5.7952601e-07 -6.5156924e-07 -0.0065651153 0 4343700 -0.0065651162 -0.0065651162 7.4194894e-08 2.9406303e-07 5.6340675e-07 -6.3488509e-07 -0.0065651162 0 4343800 -0.0065651171 -0.0065651171 7.1559951e-08 2.8575225e-07 5.4773553e-07 -6.1880793e-07 -0.0065651171 0 4343900 -0.0065651179 -0.0065651179 6.8951358e-08 2.77666e-07 5.3249914e-07 -6.0331106e-07 -0.0065651179 0 4344000 -0.0065651188 -0.0065651188 6.6371181e-08 2.6979801e-07 5.1768473e-07 -5.883692e-07 -0.0065651188 0 4344100 -0.0065651196 -0.0065651196 6.3821288e-08 2.6214224e-07 5.0327988e-07 -5.7395826e-07 -0.0065651196 0 4344200 -0.0065651204 -0.0065651204 6.1303297e-08 2.5469279e-07 4.8927251e-07 -5.6005541e-07 -0.0065651204 0 4344300 -0.0065651213 -0.0065651213 5.8818634e-08 2.4744391e-07 4.7565092e-07 -5.4663893e-07 -0.0065651213 0 4344400 -0.006565122 -0.006565122 5.6368528e-08 2.4039001e-07 4.6240378e-07 -5.336882e-07 -0.006565122 0 4344500 -0.0065651228 -0.0065651228 5.3954042e-08 2.3352564e-07 4.4952005e-07 -5.2118357e-07 -0.0065651228 0 4344600 -0.0065651236 -0.0065651236 5.1576072e-08 2.268455e-07 4.3698908e-07 -5.0910636e-07 -0.0065651236 0 4344700 -0.0065651243 -0.0065651243 4.9235378e-08 2.2034444e-07 4.2480052e-07 -4.9743882e-07 -0.0065651243 0 4344800 -0.0065651251 -0.0065651251 4.6932586e-08 2.1401746e-07 4.1294434e-07 -4.8616404e-07 -0.0065651251 0 4344900 -0.0065651258 -0.0065651258 4.4668176e-08 2.0785966e-07 4.0141079e-07 -4.7526593e-07 -0.0065651258 0 4345000 -0.0065651265 -0.0065651265 4.2442539e-08 2.0186631e-07 3.9019044e-07 -4.6472913e-07 -0.0065651265 0 4345100 -0.0065651272 -0.0065651272 4.0255967e-08 1.9603281e-07 3.7927416e-07 -4.5453907e-07 -0.0065651272 0 4345200 -0.0065651279 -0.0065651279 3.8108634e-08 1.9035466e-07 3.6865305e-07 -4.4468181e-07 -0.0065651279 0 4345300 -0.0065651286 -0.0065651286 3.6000643e-08 1.848275e-07 3.5831852e-07 -4.3514409e-07 -0.0065651286 0 4345400 -0.0065651292 -0.0065651292 3.3932033e-08 1.7944711e-07 3.4826222e-07 -4.2591323e-07 -0.0065651292 0 4345500 -0.0065651299 -0.0065651299 3.1902745e-08 1.7420936e-07 3.3847607e-07 -4.169772e-07 -0.0065651299 0 4345600 -0.0065651306 -0.0065651306 2.9912664e-08 1.6911025e-07 3.2895222e-07 -4.0832448e-07 -0.0065651306 0 4345700 -0.0065651312 -0.0065651312 2.7961637e-08 1.6414589e-07 3.1968308e-07 -3.9994405e-07 -0.0065651312 0 4345800 -0.0065651318 -0.0065651318 2.6049414e-08 1.5931248e-07 3.1066123e-07 -3.9182547e-07 -0.0065651318 0 4345900 -0.0065651325 -0.0065651325 2.4175766e-08 1.5460639e-07 3.0187957e-07 -3.8395866e-07 -0.0065651325 0 4346000 -0.0065651331 -0.0065651331 2.2340342e-08 1.50024e-07 2.9333113e-07 -3.7633411e-07 -0.0065651331 0 4346100 -0.0065651337 -0.0065651337 2.0542817e-08 1.4556188e-07 2.850092e-07 -3.6894263e-07 -0.0065651337 0 4346200 -0.0065651343 -0.0065651343 1.8782802e-08 1.4121666e-07 2.7690726e-07 -3.6177551e-07 -0.0065651343 0 4346300 -0.0065651349 -0.0065651349 1.7059887e-08 1.3698505e-07 2.6901898e-07 -3.5482436e-07 -0.0065651349 0 4346400 -0.0065651355 -0.0065651355 1.5373628e-08 1.3286388e-07 2.6133822e-07 -3.4808121e-07 -0.0065651355 0 4346500 -0.0065651361 -0.0065651361 1.3723561e-08 1.2885005e-07 2.5385905e-07 -3.4153841e-07 -0.0065651361 0 4346600 -0.0065651367 -0.0065651367 1.2109198e-08 1.2494057e-07 2.4657567e-07 -3.3518864e-07 -0.0065651367 0 4346700 -0.0065651372 -0.0065651372 1.0530055e-08 1.2113253e-07 2.3948252e-07 -3.2902489e-07 -0.0065651372 0 4346800 -0.0065651378 -0.0065651378 8.9856068e-09 1.1742311e-07 2.3257417e-07 -3.2304046e-07 -0.0065651378 0 4346900 -0.0065651384 -0.0065651384 7.4753144e-09 1.1380953e-07 2.2584534e-07 -3.1722893e-07 -0.0065651384 0 4347000 -0.0065651389 -0.0065651389 5.9986532e-09 1.1028915e-07 2.1929094e-07 -3.1158414e-07 -0.0065651389 0 4347100 -0.0065651395 -0.0065651395 4.5550682e-09 1.0685937e-07 2.1290603e-07 -3.061002e-07 -0.0065651395 0 4347200 -0.00656514 -0.00656514 3.1440092e-09 1.0351767e-07 2.0668579e-07 -3.0077143e-07 -0.00656514 0 4347300 -0.0065651406 -0.0065651406 1.7649059e-09 1.002616e-07 2.0062556e-07 -2.9559245e-07 -0.0065651406 0 4347400 -0.0065651411 -0.0065651411 4.1720918e-10 9.7088804e-08 1.9472087e-07 -2.9055804e-07 -0.0065651411 0 4347500 -0.0065651416 -0.0065651416 -8.9966143e-10 9.3996954e-08 1.8896729e-07 -2.8566322e-07 -0.0065651416 0 4347600 -0.0065651421 -0.0065651421 -2.1862652e-09 9.098383e-08 1.8336058e-07 -2.809032e-07 -0.0065651421 0 4347700 -0.0065651427 -0.0065651427 -3.4431643e-09 8.8047252e-08 1.7789664e-07 -2.7627338e-07 -0.0065651427 0 4347800 -0.0065651432 -0.0065651432 -4.6709473e-09 8.5185098e-08 1.7257144e-07 -2.7176938e-07 -0.0065651432 0 4347900 -0.0065651437 -0.0065651437 -5.8701622e-09 8.2395331e-08 1.6738112e-07 -2.6738694e-07 -0.0065651437 0 4348000 -0.0065651442 -0.0065651442 -7.0413808e-09 7.9675948e-08 1.6232191e-07 -2.63122e-07 -0.0065651442 0 4348100 -0.0065651447 -0.0065651447 -8.1851443e-09 7.702504e-08 1.5739018e-07 -2.5897065e-07 -0.0065651447 0 4348200 -0.0065651452 -0.0065651452 -9.3020304e-09 7.4440693e-08 1.5258235e-07 -2.5492914e-07 -0.0065651452 0 4348300 -0.0065651457 -0.0065651457 -1.039257e-08 7.1921116e-08 1.4789502e-07 -2.5099385e-07 -0.0065651457 0 4348400 -0.0065651462 -0.0065651462 -1.1457321e-08 6.9464522e-08 1.4332483e-07 -2.4716132e-07 -0.0065651462 0 4348500 -0.0065651467 -0.0065651467 -1.2496807e-08 6.7069202e-08 1.3886856e-07 -2.4342819e-07 -0.0065651467 0 4348600 -0.0065651472 -0.0065651472 -1.3511584e-08 6.4733476e-08 1.3452306e-07 -2.3979128e-07 -0.0065651472 0 4348700 -0.0065651477 -0.0065651477 -1.4502155e-08 6.2455732e-08 1.3028529e-07 -2.3624749e-07 -0.0065651477 0 4348800 -0.0065651482 -0.0065651482 -1.5469059e-08 6.0234382e-08 1.2615228e-07 -2.3279384e-07 -0.0065651482 0 4348900 -0.0065651487 -0.0065651487 -1.6412785e-08 5.8067917e-08 1.2212118e-07 -2.2942745e-07 -0.0065651487 0 4349000 -0.0065651492 -0.0065651492 -1.733386e-08 5.5954833e-08 1.1818918e-07 -2.2614559e-07 -0.0065651492 0 4349100 -0.0065651496 -0.0065651496 -1.8232763e-08 5.3893702e-08 1.1435361e-07 -2.229456e-07 -0.0065651496 0 4349200 -0.0065651501 -0.0065651501 -1.9109994e-08 5.1883118e-08 1.1061182e-07 -2.1982492e-07 -0.0065651501 0 4349300 -0.0065651506 -0.0065651506 -1.9966026e-08 4.9921722e-08 1.0696128e-07 -2.1678108e-07 -0.0065651506 0 4349400 -0.006565151 -0.006565151 -2.0801343e-08 4.8008183e-08 1.0339951e-07 -2.1381172e-07 -0.006565151 0 4349500 -0.0065651515 -0.0065651515 -2.1616405e-08 4.6141229e-08 9.9924103e-08 -2.1091455e-07 -0.0065651515 0 4349600 -0.006565152 -0.006565152 -2.2411658e-08 4.4319611e-08 9.6532757e-08 -2.0808734e-07 -0.006565152 0 4349700 -0.0065651524 -0.0065651524 -2.3187564e-08 4.2542111e-08 9.3223182e-08 -2.0532798e-07 -0.0065651524 0 4349800 -0.0065651529 -0.0065651529 -2.3944552e-08 4.0807571e-08 8.9993203e-08 -2.0263443e-07 -0.0065651529 0 4349900 -0.0065651533 -0.0065651533 -2.4683064e-08 3.9114837e-08 8.6840679e-08 -2.0000471e-07 -0.0065651533 0 4350000 -0.0065651538 -0.0065651538 -2.5403509e-08 3.7462801e-08 8.3763541e-08 -1.9743687e-07 -0.0065651538 0 4350100 -0.0065651542 -0.0065651542 -2.6106316e-08 3.5850376e-08 8.0759783e-08 -1.9492911e-07 -0.0065651542 0 4350126 -0.0065651544 -0.0065651544 -2.62862e-08 3.543751e-08 7.999059e-08 -1.942867e-07 -0.0065651544 0 Loop time of 43.8105 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065650523097 -0.00656515436236 -0.00656515436685 Force two-norm initial, final = 2.77684e-05 2.11987e-06 Force max component initial, final = 2.37567e-05 4.14376e-07 Final line search alpha, max atom move = 1 4.14376e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0536 | 1.0536 | 1.0536 | 0.0 | 2.40 Output | 0.0034015 | 0.0034015 | 0.0034015 | 0.0 | 0.01 Modify | 0.072038 | 0.072038 | 0.072038 | 0.0 | 0.16 Other | | 3.198 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4350126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4350126 -0.0065631773 -0.0065631773 0.0026277249 0.00020229318 -0.0010481785 0.0087290602 -0.0065631773 0 4350132 -0.0065631793 -0.0065631793 0.0012763689 -0.00034038994 -0.0012644735 0.0054339703 -0.0065631793 0 Loop time of 0.026274 on 1 procs for 6 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656317730283 -0.00656317933136 -0.00656317933136 Force two-norm initial, final = 2.40061e-05 1.59627e-05 Force max component initial, final = 2.30454e-05 1.43459e-05 Final line search alpha, max atom move = 0.5 7.17294e-06 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025714 | 0.025714 | 0.025714 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.03 Other | | 0.0004067 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4350132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4350132 -0.006559883 -0.006559883 0.005619809 -0.0046067208 0.0020331375 0.01943301 -0.006559883 0 4350200 -0.0065599129 -0.0065599129 3.9528457e-07 -9.1322086e-05 2.8160981e-05 6.4346958e-05 -0.0065599129 0 4350300 -0.0065599305 -0.0065599305 -5.8514661e-08 5.4304054e-06 4.2348878e-06 -9.8408373e-06 -0.0065599305 0 4350400 -0.0065599472 -0.0065599472 -1.5018116e-09 5.4527634e-06 3.9725507e-06 -9.4298195e-06 -0.0065599472 0 4350500 -0.0065599629 -0.0065599629 5.0295417e-08 5.2967824e-06 3.8634435e-06 -9.0093397e-06 -0.0065599629 0 4350600 -0.0065599778 -0.0065599778 9.7135279e-08 5.1452975e-06 3.7579136e-06 -8.6118053e-06 -0.0065599778 0 4350700 -0.0065599918 -0.0065599918 1.3941006e-07 4.998615e-06 3.6554282e-06 -8.235813e-06 -0.0065599918 0 4350800 -0.0065600051 -0.0065600051 1.7748254e-07 4.8565793e-06 3.5559079e-06 -7.8800395e-06 -0.0065600051 0 4350900 -0.0065600177 -0.0065600177 2.1168799e-07 4.7190387e-06 3.4592749e-06 -7.5432497e-06 -0.0065600177 0 4351000 -0.0065600296 -0.0065600296 2.4233622e-07 4.585846e-06 3.365453e-06 -7.2242903e-06 -0.0065600296 0 4351100 -0.0065600409 -0.0065600409 2.6971355e-07 4.4568587e-06 3.2743666e-06 -6.9220846e-06 -0.0065600409 0 4351200 -0.0065600516 -0.0065600516 2.9408457e-07 4.331939e-06 3.1859415e-06 -6.6356268e-06 -0.0065600516 0 4351300 -0.0065600617 -0.0065600617 3.1569373e-07 4.2109533e-06 3.1001045e-06 -6.3639766e-06 -0.0065600617 0 4351400 -0.0065600713 -0.0065600713 3.3476691e-07 4.0937724e-06 3.0167839e-06 -6.1062557e-06 -0.0065600713 0 4351500 -0.0065600804 -0.0065600804 3.515128e-07 3.9802714e-06 2.9359093e-06 -5.8616422e-06 -0.0065600804 0 4351600 -0.0065600891 -0.0065600891 3.661242e-07 3.870329e-06 2.8574114e-06 -5.6293678e-06 -0.0065600891 0 4351700 -0.0065600973 -0.0065600973 3.7877917e-07 3.7638283e-06 2.7812227e-06 -5.4087135e-06 -0.0065600973 0 4351800 -0.0065601052 -0.0065601052 3.8964219e-07 3.660656e-06 2.707277e-06 -5.1990064e-06 -0.0065601052 0 4351900 -0.0065601126 -0.0065601126 3.9886514e-07 3.5607024e-06 2.6355093e-06 -4.9996163e-06 -0.0065601126 0 4352000 -0.0065601197 -0.0065601197 4.0658827e-07 3.4638617e-06 2.5658564e-06 -4.8099533e-06 -0.0065601197 0 4352100 -0.0065601264 -0.0065601264 4.1294105e-07 3.3700313e-06 2.4982565e-06 -4.6294647e-06 -0.0065601264 0 4352200 -0.0065601328 -0.0065601328 4.18043e-07 3.2791121e-06 2.4326492e-06 -4.4576323e-06 -0.0065601328 0 4352300 -0.006560139 -0.006560139 4.2200438e-07 3.1910081e-06 2.3689756e-06 -4.2939705e-06 -0.006560139 0 4352400 -0.0065601448 -0.0065601448 4.2492697e-07 3.1056268e-06 2.3071782e-06 -4.1380241e-06 -0.0065601448 0 4352500 -0.0065601504 -0.0065601504 4.2690464e-07 3.0228786e-06 2.2472012e-06 -3.9893658e-06 -0.0065601504 0 4352600 -0.0065601557 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2.322511e-06 1.736256e-06 -2.8264286e-06 -0.0065601944 0 4353600 -0.0065601978 -0.0065601978 4.068133e-07 2.2635996e-06 1.6930122e-06 -2.7361719e-06 -0.0065601978 0 4353700 -0.0065602012 -0.0065602012 4.0258989e-07 2.2064531e-06 1.6510252e-06 -2.6497087e-06 -0.0065602012 0 4353800 -0.0065602044 -0.0065602044 3.9814106e-07 2.151014e-06 1.6102563e-06 -2.5668471e-06 -0.0065602044 0 4353900 -0.0065602074 -0.0065602074 3.9349602e-07 2.0972267e-06 1.5706679e-06 -2.4874065e-06 -0.0065602074 0 4354000 -0.0065602104 -0.0065602104 3.8868153e-07 2.0450375e-06 1.5322236e-06 -2.4112165e-06 -0.0065602104 0 4354100 -0.0065602132 -0.0065602132 3.8372209e-07 1.9943945e-06 1.4948881e-06 -2.3381163e-06 -0.0065602132 0 4354200 -0.006560216 -0.006560216 3.786401e-07 1.9452475e-06 1.4586273e-06 -2.2679545e-06 -0.006560216 0 4354300 -0.0065602186 -0.0065602186 3.7345606e-07 1.8975481e-06 1.4234078e-06 -2.2005877e-06 -0.0065602186 0 4354400 -0.0065602212 -0.0065602212 3.6818868e-07 1.8512495e-06 1.3891976e-06 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-5.9321262e-07 -0.0065602895 0 4360000 -0.0065602901 -0.0065602901 1.3675783e-07 5.6435533e-07 4.2835113e-07 -5.8243297e-07 -0.0065602901 0 4360100 -0.0065602907 -0.0065602907 1.3438641e-07 5.543131e-07 4.2077212e-07 -5.7192598e-07 -0.0065602907 0 4360132 -0.0065602909 -0.0065602909 1.3363786e-07 5.5114937e-07 4.1838409e-07 -5.6861989e-07 -0.0065602909 0 Loop time of 43.8811 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655988300171 -0.00656029091768 -0.00656029092363 Force two-norm initial, final = 5.47881e-05 2.43844e-06 Force max component initial, final = 5.13088e-05 4.94033e-07 Final line search alpha, max atom move = 1 4.94033e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.153 | 39.153 | 39.153 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1715 | 1.1715 | 1.1715 | 0.0 | 2.67 Output | 0.040251 | 0.040251 | 0.040251 | 0.0 | 0.09 Modify | 0.092343 | 0.092343 | 0.092343 | 0.0 | 0.21 Other | | 3.424 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4360132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4360132 -0.0065573193 -0.0065573193 0.003939976 -0.0042649485 0.0028511278 0.013233749 -0.0065573193 0 4360200 -0.0065573341 -0.0065573341 9.8305924e-07 -8.2217655e-05 4.2326024e-05 4.2840808e-05 -0.0065573341 0 4360300 -0.0065573424 -0.0065573424 6.3930997e-07 5.6025394e-06 2.339017e-06 -6.0236265e-06 -0.0065573424 0 4360400 -0.0065573503 -0.0065573503 6.4325915e-07 5.6264368e-06 2.11501e-06 -5.8116693e-06 -0.0065573503 0 4360500 -0.0065573579 -0.0065573579 6.4581559e-07 5.4688975e-06 2.0595733e-06 -5.591024e-06 -0.0065573579 0 4360600 -0.006557365 -0.006557365 6.4702048e-07 5.3160883e-06 2.0061759e-06 -5.3812027e-06 -0.006557365 0 4360700 -0.0065573719 -0.0065573719 6.4700541e-07 5.1683138e-06 1.9542894e-06 -5.181587e-06 -0.0065573719 0 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-2.1091083e-06 -0.0065574796 0 4363600 -0.0065574817 -0.0065574817 4.4561488e-07 2.4366984e-06 9.5263687e-07 -2.0524906e-06 -0.0065574817 0 4363700 -0.0065574838 -0.0065574838 4.3758201e-07 2.3797616e-06 9.3094724e-07 -1.9979628e-06 -0.0065574838 0 4363800 -0.0065574858 -0.0065574858 4.2964965e-07 2.3245087e-06 9.0986983e-07 -1.9454296e-06 -0.0065574858 0 4363900 -0.0065574877 -0.0065574877 4.2182293e-07 2.2708835e-06 8.8938599e-07 -1.8948007e-06 -0.0065574877 0 4364000 -0.0065574896 -0.0065574896 4.1410628e-07 2.2188319e-06 8.6947765e-07 -1.8459907e-06 -0.0065574896 0 4364100 -0.0065574914 -0.0065574914 4.0650345e-07 2.1683017e-06 8.5012728e-07 -1.7989186e-06 -0.0065574914 0 4364200 -0.0065574932 -0.0065574932 3.9901756e-07 2.1192425e-06 8.3131784e-07 -1.7535077e-06 -0.0065574932 0 4364300 -0.0065574949 -0.0065574949 3.916512e-07 2.071606e-06 8.1303286e-07 -1.7096852e-06 -0.0065574949 0 4364400 -0.0065574966 -0.0065574966 3.8440644e-07 2.0253452e-06 7.952563e-07 -1.6673821e-06 -0.0065574966 0 4364500 -0.0065574982 -0.0065574982 3.7728492e-07 1.980415e-06 7.7797268e-07 -1.6265329e-06 -0.0065574982 0 4364600 -0.0065574998 -0.0065574998 3.7028781e-07 1.9367718e-06 7.6116693e-07 -1.5870753e-06 -0.0065574998 0 4364700 -0.0065575013 -0.0065575013 3.6341597e-07 1.8943738e-06 7.448245e-07 -1.5489504e-06 -0.0065575013 0 4364800 -0.0065575028 -0.0065575028 3.5666985e-07 1.8531802e-06 7.2893124e-07 -1.5121019e-06 -0.0065575028 0 4364900 -0.0065575043 -0.0065575043 3.5004967e-07 1.8131521e-06 7.1347347e-07 -1.4764766e-06 -0.0065575043 0 4365000 -0.0065575057 -0.0065575057 3.435553e-07 1.7742517e-06 6.9843791e-07 -1.4420238e-06 -0.0065575057 0 4365100 -0.0065575071 -0.0065575071 3.371864e-07 1.7364427e-06 6.8381172e-07 -1.4086952e-06 -0.0065575071 0 4365200 -0.0065575085 -0.0065575085 3.3094241e-07 1.6996898e-06 6.6958243e-07 -1.376445e-06 -0.0065575085 0 4365300 -0.0065575098 -0.0065575098 3.2482254e-07 1.6639592e-06 6.5573798e-07 -1.3452295e-06 -0.0065575098 0 4365400 -0.0065575111 -0.0065575111 3.1882586e-07 1.6292181e-06 6.4226669e-07 -1.3150072e-06 -0.0065575111 0 4365500 -0.0065575123 -0.0065575123 3.1295126e-07 1.595435e-06 6.2915723e-07 -1.2857385e-06 -0.0065575123 0 4365600 -0.0065575136 -0.0065575136 3.0719749e-07 1.5625794e-06 6.1639863e-07 -1.2573856e-06 -0.0065575136 0 4365700 -0.0065575147 -0.0065575147 3.0156318e-07 1.5306219e-06 6.0398026e-07 -1.2299126e-06 -0.0065575147 0 4365800 -0.0065575159 -0.0065575159 2.9604686e-07 1.4995339e-06 5.9189186e-07 -1.2032852e-06 -0.0065575159 0 4365900 -0.0065575171 -0.0065575171 2.9064696e-07 1.4692882e-06 5.8012345e-07 -1.1774708e-06 -0.0065575171 0 4366000 -0.0065575182 -0.0065575182 2.8536181e-07 1.4398581e-06 5.6866538e-07 -1.152438e-06 -0.0065575182 0 4366100 -0.0065575193 -0.0065575193 2.8018972e-07 1.4112181e-06 5.5750832e-07 -1.1281573e-06 -0.0065575193 0 4366200 -0.0065575203 -0.0065575203 2.7512888e-07 1.3833435e-06 5.466432e-07 -1.1046001e-06 -0.0065575203 0 4366300 -0.0065575214 -0.0065575214 2.7017748e-07 1.3562104e-06 5.3606128e-07 -1.0817393e-06 -0.0065575214 0 4366324 -0.0065575216 -0.0065575216 2.6905394e-07 1.3500723e-06 5.336666e-07 -1.076577e-06 -0.0065575216 0 Loop time of 27.149 on 1 procs for 6192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655731928402 -0.0065575216329 -0.0065575216329 Force two-norm initial, final = 3.86731e-05 3.21087e-06 Force max component initial, final = 3.49533e-05 7.47425e-07 Final line search alpha, max atom move = 0.5 3.73712e-07 Iterations, force evaluations = 6192 6193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.716 | 24.716 | 24.716 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65071 | 0.65071 | 0.65071 | 0.0 | 2.40 Output | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.01 Modify | 0.047426 | 0.047426 | 0.047426 | 0.0 | 0.17 Other | | 1.733 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4366324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4366324 -0.0065543374 -0.0065543374 0.0043223347 -0.0033358139 0.0027655115 0.013537307 -0.0065543374 0 4366400 -0.0065543536 -0.0065543536 9.8537537e-07 -3.8146303e-05 2.3006447e-05 1.8095982e-05 -0.0065543536 0 4366500 -0.0065543634 -0.0065543634 8.422654e-07 7.9175257e-06 1.8509929e-06 -7.2417224e-06 -0.0065543634 0 4366600 -0.0065543726 -0.0065543726 8.4259235e-07 7.7870898e-06 1.7184415e-06 -6.9777543e-06 -0.0065543726 0 4366700 -0.0065543815 -0.0065543815 8.4143132e-07 7.5665191e-06 1.6754868e-06 -6.717712e-06 -0.0065543815 0 4366800 -0.0065543899 -0.0065543899 8.3890779e-07 7.3532458e-06 1.6338876e-06 -6.4704101e-06 -0.0065543899 0 4366900 -0.0065543979 -0.0065543979 8.351653e-07 7.1472417e-06 1.593366e-06 -6.2351117e-06 -0.0065543979 0 4367000 -0.0065544055 -0.0065544055 8.3033526e-07 6.9482312e-06 1.5539027e-06 -6.0111281e-06 -0.0065544055 0 4367100 -0.0065544128 -0.0065544128 8.2453791e-07 6.7559496e-06 1.5154787e-06 -5.7978146e-06 -0.0065544128 0 4367200 -0.0065544198 -0.0065544198 8.178833e-07 6.5701432e-06 1.4780741e-06 -5.5945674e-06 -0.0065544198 0 4367300 -0.0065544264 -0.0065544264 8.1047202e-07 6.3905687e-06 1.4416687e-06 -5.4008213e-06 -0.0065544264 0 4367400 -0.0065544328 -0.0065544328 8.0239598e-07 6.2169929e-06 1.4062417e-06 -5.2160467e-06 -0.0065544328 0 4367500 -0.0065544389 -0.0065544389 7.9373909e-07 6.049192e-06 1.3717723e-06 -5.039747e-06 -0.0065544389 0 4367600 -0.0065544448 -0.0065544448 7.8457794e-07 5.8869513e-06 1.3382392e-06 -4.8714567e-06 -0.0065544448 0 4367700 -0.0065544504 -0.0065544504 7.7498237e-07 5.7300651e-06 1.3056213e-06 -4.7107393e-06 -0.0065544504 0 4367800 -0.0065544558 -0.0065544558 7.6501596e-07 5.5783356e-06 1.2738972e-06 -4.5571849e-06 -0.0065544558 0 4367900 -0.0065544609 -0.0065544609 7.5473663e-07 5.4315732e-06 1.2430456e-06 -4.4104089e-06 -0.0065544609 0 4368000 -0.0065544659 -0.0065544659 7.4419703e-07 5.289596e-06 1.2130453e-06 -4.2700502e-06 -0.0065544659 0 4368100 -0.0065544706 -0.0065544706 7.3344496e-07 5.152229e-06 1.1838752e-06 -4.1357693e-06 -0.0065544706 0 4368200 -0.0065544752 -0.0065544752 7.2252381e-07 5.0193045e-06 1.1555144e-06 -4.0072475e-06 -0.0065544752 0 4368300 -0.0065544796 -0.0065544796 7.1147289e-07 4.8906613e-06 1.1279422e-06 -3.8841848e-06 -0.0065544796 0 4368400 -0.0065544839 -0.0065544839 7.0032778e-07 4.7661445e-06 1.1011381e-06 -3.7662993e-06 -0.0065544839 0 4368500 -0.006554488 -0.006554488 6.8912058e-07 4.6456055e-06 1.0750819e-06 -3.6533257e-06 -0.006554488 0 4368600 -0.0065544919 -0.0065544919 6.778803e-07 4.5289014e-06 1.0497537e-06 -3.5450142e-06 -0.0065544919 0 4368700 -0.0065544957 -0.0065544957 6.66633e-07 4.4158948e-06 1.0251339e-06 -3.4411297e-06 -0.0065544957 0 4368800 -0.0065544994 -0.0065544994 6.5540213e-07 4.3064538e-06 1.0012032e-06 -3.3414505e-06 -0.0065544994 0 4368900 -0.0065545029 -0.0065545029 6.4420867e-07 4.2004515e-06 9.779426e-07 -3.245768e-06 -0.0065545029 0 4369000 -0.0065545064 -0.0065545064 6.3307142e-07 4.097766e-06 9.5533368e-07 -3.1538854e-06 -0.0065545064 0 4369100 -0.0065545097 -0.0065545097 6.220071e-07 3.9982801e-06 9.3335818e-07 -3.065617e-06 -0.0065545097 0 4369200 -0.0065545129 -0.0065545129 6.1103056e-07 3.901881e-06 9.1199831e-07 -2.9807877e-06 -0.0065545129 0 4369300 -0.006554516 -0.006554516 6.0015495e-07 3.8084604e-06 8.9123661e-07 -2.8992322e-06 -0.006554516 0 4369400 -0.006554519 -0.006554519 5.8939188e-07 3.717914e-06 8.7105607e-07 -2.8207944e-06 -0.006554519 0 4369500 -0.0065545219 -0.0065545219 5.787515e-07 3.6301414e-06 8.5144003e-07 -2.7453269e-06 -0.0065545219 0 4369600 -0.0065545248 -0.0065545248 5.6824267e-07 3.5450462e-06 8.3237223e-07 -2.6726904e-06 -0.0065545248 0 4369700 -0.0065545275 -0.0065545275 5.5787305e-07 3.4625355e-06 8.1383681e-07 -2.6027532e-06 -0.0065545275 0 4369800 -0.0065545302 -0.0065545302 5.4764923e-07 3.3825201e-06 7.9581828e-07 -2.5353907e-06 -0.0065545302 0 4369900 -0.0065545328 -0.0065545328 5.375768e-07 3.3049138e-06 7.7830158e-07 -2.470485e-06 -0.0065545328 0 4370000 -0.0065545353 -0.0065545353 5.2766047e-07 3.2296341e-06 7.61272e-07 -2.4079247e-06 -0.0065545353 0 4370100 -0.0065545377 -0.0065545377 5.179041e-07 3.1566012e-06 7.4471523e-07 -2.3476041e-06 -0.0065545377 0 4370200 -0.0065545401 -0.0065545401 5.0831084e-07 3.0857384e-06 7.2861733e-07 -2.2894232e-06 -0.0065545401 0 4370300 -0.0065545424 -0.0065545424 4.9888316e-07 3.016972e-06 7.1296475e-07 -2.2332873e-06 -0.0065545424 0 4370400 -0.0065545446 -0.0065545446 4.896229e-07 2.9502307e-06 6.977443e-07 -2.1791064e-06 -0.0065545446 0 4370500 -0.0065545468 -0.0065545468 4.8053137e-07 2.8854463e-06 6.8294315e-07 -2.1267953e-06 -0.0065545468 0 4370600 -0.006554549 -0.006554549 4.7160939e-07 2.8225526e-06 6.6854881e-07 -2.0762733e-06 -0.006554549 0 4370700 -0.006554551 -0.006554551 4.628573e-07 2.7614862e-06 6.5454919e-07 -2.0274635e-06 -0.006554551 0 4370800 -0.0065545531 -0.0065545531 4.5427508e-07 2.702186e-06 6.409325e-07 -1.9802933e-06 -0.0065545531 0 4370900 -0.0065545551 -0.0065545551 4.4586231e-07 2.6445929e-06 6.2768731e-07 -1.9346933e-06 -0.0065545551 0 4371000 -0.006554557 -0.006554557 4.3761828e-07 2.5886502e-06 6.148025e-07 -1.8905979e-06 -0.006554557 0 4371100 -0.0065545589 -0.0065545589 4.2954195e-07 2.5343031e-06 6.0226729e-07 -1.8479446e-06 -0.0065545589 0 4371200 -0.0065545607 -0.0065545607 4.2163207e-07 2.4814989e-06 5.9007121e-07 -1.8066739e-06 -0.0065545607 0 4371300 -0.0065545625 -0.0065545625 4.1388713e-07 2.4301868e-06 5.7820411e-07 -1.7667295e-06 -0.0065545625 0 4371400 -0.0065545643 -0.0065545643 4.0630543e-07 2.3803176e-06 5.6665611e-07 -1.7280575e-06 -0.0065545643 0 4371500 -0.006554566 -0.006554566 3.9888509e-07 2.3318443e-06 5.5541766e-07 -1.6906067e-06 -0.006554566 0 4371600 -0.0065545677 -0.0065545677 3.9162409e-07 2.2847212e-06 5.4447948e-07 -1.6543284e-06 -0.0065545677 0 4371700 -0.0065545693 -0.0065545693 3.8452026e-07 2.2389044e-06 5.3383258e-07 -1.6191762e-06 -0.0065545693 0 4371800 -0.0065545709 -0.0065545709 3.7757133e-07 2.1943516e-06 5.2346821e-07 -1.5851059e-06 -0.0065545709 0 4371900 -0.0065545725 -0.0065545725 3.707749e-07 2.151022e-06 5.1337792e-07 -1.5520752e-06 -0.0065545725 0 4372000 -0.006554574 -0.006554574 3.6412852e-07 2.108876e-06 5.0355351e-07 -1.5200439e-06 -0.006554574 0 4372100 -0.0065545755 -0.0065545755 3.5762967e-07 2.0678758e-06 4.9398703e-07 -1.4889738e-06 -0.0065545755 0 4372200 -0.006554577 -0.006554577 3.5127576e-07 2.0279846e-06 4.8467075e-07 -1.4588281e-06 -0.006554577 0 4372300 -0.0065545784 -0.0065545784 3.4506415e-07 1.9891672e-06 4.7559722e-07 -1.429572e-06 -0.0065545784 0 4372400 -0.0065545799 -0.0065545799 3.3899218e-07 1.9513894e-06 4.6675918e-07 -1.401172e-06 -0.0065545799 0 4372500 -0.0065545812 -0.0065545812 3.3305715e-07 1.9146182e-06 4.5814962e-07 -1.3735963e-06 -0.0065545812 0 4372600 -0.0065545826 -0.0065545826 3.2725638e-07 1.8788218e-06 4.4976174e-07 -1.3468144e-06 -0.0065545826 0 4372700 -0.0065545839 -0.0065545839 3.2158713e-07 1.8439697e-06 4.4158895e-07 -1.3207972e-06 -0.0065545839 0 4372800 -0.0065545853 -0.0065545853 3.1604671e-07 1.8100321e-06 4.3362486e-07 -1.2955169e-06 -0.0065545853 0 4372900 -0.0065545865 -0.0065545865 3.1063238e-07 1.7769806e-06 4.2586329e-07 -1.2709467e-06 -0.0065545865 0 4373000 -0.0065545878 -0.0065545878 3.0534146e-07 1.7447875e-06 4.1829824e-07 -1.2470613e-06 -0.0065545878 0 4373100 -0.006554589 -0.006554589 3.0017125e-07 1.7134261e-06 4.1092391e-07 -1.2238363e-06 -0.006554589 0 4373200 -0.0065545903 -0.0065545903 2.9511909e-07 1.6828708e-06 4.0373466e-07 -1.2012482e-06 -0.0065545903 0 4373300 -0.0065545914 -0.0065545914 2.9018234e-07 1.6530967e-06 3.9672506e-07 -1.1792747e-06 -0.0065545914 0 4373400 -0.0065545926 -0.0065545926 2.8535838e-07 1.6240798e-06 3.8988982e-07 -1.1578945e-06 -0.0065545926 0 4373500 -0.0065545938 -0.0065545938 2.8064463e-07 1.5957969e-06 3.8322382e-07 -1.1370869e-06 -0.0065545938 0 4373600 -0.0065545949 -0.0065545949 2.7603852e-07 1.5682257e-06 3.7672211e-07 -1.1168323e-06 -0.0065545949 0 4373700 -0.006554596 -0.006554596 2.7153756e-07 1.5413445e-06 3.703799e-07 -1.0971118e-06 -0.006554596 0 4373800 -0.0065545971 -0.0065545971 2.6713924e-07 1.5151325e-06 3.6419254e-07 -1.0779073e-06 -0.0065545971 0 4373900 -0.0065545982 -0.0065545982 2.6284114e-07 1.4895694e-06 3.5815552e-07 -1.0592015e-06 -0.0065545982 0 4374000 -0.0065545992 -0.0065545992 2.5864084e-07 1.4646357e-06 3.5226449e-07 -1.0409776e-06 -0.0065545992 0 4374100 -0.0065546003 -0.0065546003 2.5453599e-07 1.4403125e-06 3.465152e-07 -1.0232197e-06 -0.0065546003 0 4374200 -0.0065546013 -0.0065546013 2.5052427e-07 1.4165817e-06 3.4090358e-07 -1.0059125e-06 -0.0065546013 0 4374300 -0.0065546023 -0.0065546023 2.4660339e-07 1.3934256e-06 3.3542565e-07 -9.8904109e-07 -0.0065546023 0 4374400 -0.0065546033 -0.0065546033 2.4277114e-07 1.3708272e-06 3.3007758e-07 -9.7259139e-07 -0.0065546033 0 4374500 -0.0065546043 -0.0065546043 2.3902533e-07 1.3487701e-06 3.2485565e-07 -9.5654974e-07 -0.0065546043 0 4374600 -0.0065546052 -0.0065546052 2.3536381e-07 1.3272382e-06 3.1975625e-07 -9.4090307e-07 -0.0065546052 0 4374700 -0.0065546062 -0.0065546062 2.3178448e-07 1.3062163e-06 3.1477589e-07 -9.2563877e-07 -0.0065546062 0 4374800 -0.0065546071 -0.0065546071 2.2828528e-07 1.2856894e-06 3.0991118e-07 -9.1074474e-07 -0.0065546071 0 4374900 -0.006554608 -0.006554608 2.2486422e-07 1.2656431e-06 3.0515885e-07 -8.9620932e-07 -0.006554608 0 4375000 -0.0065546089 -0.0065546089 2.2151932e-07 1.2460635e-06 3.0051572e-07 -8.820213e-07 -0.0065546089 0 4375100 -0.0065546098 -0.0065546098 2.1824867e-07 1.2269372e-06 2.9597872e-07 -8.6816991e-07 -0.0065546098 0 4375200 -0.0065546107 -0.0065546107 2.1505039e-07 1.2082511e-06 2.9154486e-07 -8.5464475e-07 -0.0065546107 0 4375300 -0.0065546115 -0.0065546115 2.1192265e-07 1.1899925e-06 2.8721126e-07 -8.4143582e-07 -0.0065546115 0 4375400 -0.0065546124 -0.0065546124 2.0886367e-07 1.1721494e-06 2.8297512e-07 -8.2853348e-07 -0.0065546124 0 4375500 -0.0065546132 -0.0065546132 2.0587168e-07 1.1547098e-06 2.7883371e-07 -8.1592846e-07 -0.0065546132 0 4375600 -0.0065546141 -0.0065546141 2.0294499e-07 1.1376623e-06 2.7478443e-07 -8.0361181e-07 -0.0065546141 0 4375700 -0.0065546149 -0.0065546149 2.0008194e-07 1.120996e-06 2.7082471e-07 -7.9157491e-07 -0.0065546149 0 4375800 -0.0065546157 -0.0065546157 1.9728089e-07 1.1047001e-06 2.6695208e-07 -7.7980947e-07 -0.0065546157 0 4375900 -0.0065546165 -0.0065546165 1.9454028e-07 1.0887641e-06 2.6316416e-07 -7.6830746e-07 -0.0065546165 0 4376000 -0.0065546172 -0.0065546172 1.9185856e-07 1.0731782e-06 2.5945862e-07 -7.5706116e-07 -0.0065546172 0 4376100 -0.006554618 -0.006554618 1.8923423e-07 1.0579326e-06 2.5583323e-07 -7.460631e-07 -0.006554618 0 4376200 -0.0065546188 -0.0065546188 1.8666582e-07 1.0430178e-06 2.5228579e-07 -7.353061e-07 -0.0065546188 0 4376300 -0.0065546195 -0.0065546195 1.8415192e-07 1.0284248e-06 2.488142e-07 -7.2478322e-07 -0.0065546195 0 4376324 -0.0065546197 -0.0065546197 1.8355654e-07 1.0249694e-06 2.4799207e-07 -7.2229182e-07 -0.0065546197 0 Loop time of 43.7344 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655433735321 -0.00655461967272 -0.00655461968011 Force two-norm initial, final = 3.89322e-05 2.71664e-06 Force max component initial, final = 3.57642e-05 6.81396e-07 Final line search alpha, max atom move = 1 6.81396e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1136 | 1.1136 | 1.1136 | 0.0 | 2.55 Output | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.10 Modify | 0.01076 | 0.01076 | 0.01076 | 0.0 | 0.02 Other | | 3.086 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4376324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4376324 -0.0065520713 -0.0065520713 0.0034846731 -0.0034201464 0.0020929747 0.011781191 -0.0065520713 0 4376400 -0.0065520832 -0.0065520832 1.1244493e-06 -3.3665611e-05 2.0245165e-05 1.6793794e-05 -0.0065520832 0 4376500 -0.0065520898 -0.0065520898 9.9341361e-07 7.4712428e-06 1.1910854e-06 -5.6820874e-06 -0.0065520898 0 4376600 -0.006552096 -0.006552096 9.8081597e-07 7.3481626e-06 1.0846381e-06 -5.4903528e-06 -0.006552096 0 4376700 -0.006552102 -0.006552102 9.6770254e-07 7.1447645e-06 1.0584583e-06 -5.3001152e-06 -0.006552102 0 4376800 -0.0065521077 -0.0065521077 9.5414577e-07 6.9480344e-06 1.0331424e-06 -5.1187395e-06 -0.0065521077 0 4376900 -0.0065521131 -0.0065521131 9.4022043e-07 6.7579448e-06 1.0084482e-06 -4.9457318e-06 -0.0065521131 0 4377000 -0.0065521184 -0.0065521184 9.2599432e-07 6.5742466e-06 9.8436714e-07 -4.7806308e-06 -0.0065521184 0 4377100 -0.0065521234 -0.0065521234 9.1152885e-07 6.3967003e-06 9.6089043e-07 -4.6230042e-06 -0.0065521234 0 4377200 -0.0065521282 -0.0065521282 8.9687963e-07 6.2250762e-06 9.3800882e-07 -4.4724461e-06 -0.0065521282 0 4377300 -0.0065521327 -0.0065521327 8.8209688e-07 6.059154e-06 9.1571247e-07 -4.3285758e-06 -0.0065521327 0 4377400 -0.0065521372 -0.0065521372 8.6722594e-07 5.8987222e-06 8.9399116e-07 -4.1910355e-06 -0.0065521372 0 4377500 -0.0065521414 -0.0065521414 8.5230763e-07 5.743578e-06 8.7283429e-07 -4.0594894e-06 -0.0065521414 0 4377600 -0.0065521455 -0.0065521455 8.3737864e-07 5.5935268e-06 8.5223096e-07 -3.9336218e-06 -0.0065521455 0 4377700 -0.0065521494 -0.0065521494 8.224719e-07 5.4483816e-06 8.3217005e-07 -3.813136e-06 -0.0065521494 0 4377800 -0.0065521532 -0.0065521532 8.0761684e-07 5.307963e-06 8.1264031e-07 -3.6977528e-06 -0.0065521532 0 4377900 -0.0065521568 -0.0065521568 7.9283975e-07 5.1720987e-06 7.9363029e-07 -3.5872098e-06 -0.0065521568 0 4378000 -0.0065521603 -0.0065521603 7.78164e-07 5.0406233e-06 7.7512853e-07 -3.4812598e-06 -0.0065521603 0 4378100 -0.0065521637 -0.0065521637 7.6361033e-07 4.9133778e-06 7.5712349e-07 -3.3796703e-06 -0.0065521637 0 4378200 -0.006552167 -0.006552167 7.4919703e-07 4.7902095e-06 7.3960362e-07 -3.2822221e-06 -0.006552167 0 4378300 -0.0065521702 -0.0065521702 7.3494019e-07 4.6709718e-06 7.2255743e-07 -3.1887087e-06 -0.0065521702 0 4378400 -0.0065521732 -0.0065521732 7.2085387e-07 4.5555238e-06 7.0597346e-07 -3.0989356e-06 -0.0065521732 0 4378500 -0.0065521762 -0.0065521762 7.069503e-07 4.4437299e-06 6.8984031e-07 -3.0127193e-06 -0.0065521762 0 4378600 -0.006552179 -0.006552179 6.9324004e-07 4.3354599e-06 6.7414673e-07 -2.9298866e-06 -0.006552179 0 4378700 -0.0065521818 -0.0065521818 6.7973208e-07 4.2305888e-06 6.5888154e-07 -2.8502741e-06 -0.0065521818 0 4378800 -0.0065521845 -0.0065521845 6.6643405e-07 4.1289961e-06 6.4403372e-07 -2.7737277e-06 -0.0065521845 0 4378900 -0.0065521871 -0.0065521871 6.5335232e-07 4.0305661e-06 6.2959238e-07 -2.7001015e-06 -0.0065521871 0 4379000 -0.0065521896 -0.0065521896 6.4049211e-07 3.9351876e-06 6.1554682e-07 -2.6292581e-06 -0.0065521896 0 4379100 -0.0065521921 -0.0065521921 6.2785759e-07 3.8427536e-06 6.0188648e-07 -2.5610672e-06 -0.0065521921 0 4379200 -0.0065521944 -0.0065521944 6.15452e-07 3.753161e-06 5.8860099e-07 -2.495406e-06 -0.0065521944 0 4379300 -0.0065521968 -0.0065521968 6.032777e-07 3.6663108e-06 5.7568019e-07 -2.4321579e-06 -0.0065521968 0 4379400 -0.006552199 -0.006552199 5.9133633e-07 3.5821078e-06 5.6311408e-07 -2.3712129e-06 -0.006552199 0 4379500 -0.0065522012 -0.0065522012 5.7962882e-07 3.5004602e-06 5.508929e-07 -2.3124667e-06 -0.0065522012 0 4379600 -0.0065522033 -0.0065522033 5.6815545e-07 3.4212799e-06 5.3900705e-07 -2.2558206e-06 -0.0065522033 0 4379700 -0.0065522054 -0.0065522054 5.5691599e-07 3.3444818e-06 5.2744716e-07 -2.201181e-06 -0.0065522054 0 4379800 -0.0065522074 -0.0065522074 5.4590967e-07 3.2699842e-06 5.1620406e-07 -2.1484593e-06 -0.0065522074 0 4379900 -0.0065522094 -0.0065522094 5.351353e-07 3.1977085e-06 5.052688e-07 -2.0975714e-06 -0.0065522094 0 4380000 -0.0065522113 -0.0065522113 5.2459128e-07 3.1275787e-06 4.9463263e-07 -2.0484375e-06 -0.0065522113 0 4380100 -0.0065522132 -0.0065522132 5.1427567e-07 3.0595221e-06 4.8428702e-07 -2.0009821e-06 -0.0065522132 0 4380200 -0.006552215 -0.006552215 5.041862e-07 2.9934682e-06 4.7422362e-07 -1.9551332e-06 -0.006552215 0 4380300 -0.0065522168 -0.0065522168 4.9432034e-07 2.9293494e-06 4.6443433e-07 -1.9108227e-06 -0.0065522168 0 4380400 -0.0065522186 -0.0065522186 4.8467534e-07 2.8671006e-06 4.5491122e-07 -1.8679858e-06 -0.0065522186 0 4380500 -0.0065522203 -0.0065522203 4.752482e-07 2.8066589e-06 4.4564658e-07 -1.8265609e-06 -0.0065522203 0 4380600 -0.006552222 -0.006552222 4.6603577e-07 2.7479638e-06 4.366329e-07 -1.7864894e-06 -0.006552222 0 4380700 -0.0065522236 -0.0065522236 4.5703475e-07 2.6909571e-06 4.2786288e-07 -1.7477157e-06 -0.0065522236 0 4380800 -0.0065522252 -0.0065522252 4.482417e-07 2.6355826e-06 4.1932941e-07 -1.7101869e-06 -0.0065522252 0 4380900 -0.0065522268 -0.0065522268 4.3965308e-07 2.5817861e-06 4.1102556e-07 -1.6738524e-06 -0.0065522268 0 4381000 -0.0065522283 -0.0065522283 4.3126523e-07 2.5295155e-06 4.029446e-07 -1.6386644e-06 -0.0065522283 0 4381100 -0.0065522298 -0.0065522298 4.2307447e-07 2.4787204e-06 3.9507999e-07 -1.604577e-06 -0.0065522298 0 4381200 -0.0065522313 -0.0065522313 4.1507703e-07 2.4293525e-06 3.8742536e-07 -1.5715468e-06 -0.0065522313 0 4381300 -0.0065522327 -0.0065522327 4.072691e-07 2.3813649e-06 3.7997456e-07 -1.5395322e-06 -0.0065522327 0 4381400 -0.0065522341 -0.0065522341 3.9964687e-07 2.3347127e-06 3.7272157e-07 -1.5084937e-06 -0.0065522341 0 4381500 -0.0065522355 -0.0065522355 3.9220647e-07 2.2893523e-06 3.6566055e-07 -1.4783934e-06 -0.0065522355 0 4381600 -0.0065522369 -0.0065522369 3.8494407e-07 2.2452418e-06 3.5878585e-07 -1.4491955e-06 -0.0065522369 0 4381700 -0.0065522382 -0.0065522382 3.7785582e-07 2.2023409e-06 3.5209198e-07 -1.4208654e-06 -0.0065522382 0 4381800 -0.0065522395 -0.0065522395 3.7093788e-07 2.1606105e-06 3.4557357e-07 -1.3933705e-06 -0.0065522395 0 4381900 -0.0065522408 -0.0065522408 3.6418644e-07 2.1200131e-06 3.3922548e-07 -1.3666793e-06 -0.0065522408 0 4382000 -0.0065522421 -0.0065522421 3.5759771e-07 2.0805123e-06 3.3304266e-07 -1.3407618e-06 -0.0065522421 0 4382100 -0.0065522433 -0.0065522433 3.5116795e-07 2.0420732e-06 3.2702024e-07 -1.3155896e-06 -0.0065522433 0 4382200 -0.0065522446 -0.0065522446 3.4489343e-07 2.004662e-06 3.2115349e-07 -1.2911352e-06 -0.0065522446 0 4382300 -0.0065522458 -0.0065522458 3.3877049e-07 1.968246e-06 3.1543782e-07 -1.2673724e-06 -0.0065522458 0 4382400 -0.006552247 -0.006552247 3.3279548e-07 1.9327939e-06 3.0986876e-07 -1.2442762e-06 -0.006552247 0 4382500 -0.0065522481 -0.0065522481 3.2696485e-07 1.8982752e-06 3.0444203e-07 -1.2218227e-06 -0.0065522481 0 4382600 -0.0065522493 -0.0065522493 3.2127508e-07 1.8646607e-06 2.9915341e-07 -1.1999889e-06 -0.0065522493 0 4382700 -0.0065522504 -0.0065522504 3.1572267e-07 1.8319221e-06 2.9399885e-07 -1.1787529e-06 -0.0065522504 0 4382800 -0.0065522515 -0.0065522515 3.1030425e-07 1.800032e-06 2.8897441e-07 -1.1580936e-06 -0.0065522515 0 4382900 -0.0065522526 -0.0065522526 3.0501645e-07 1.7689641e-06 2.8407628e-07 -1.137991e-06 -0.0065522526 0 4383000 -0.0065522536 -0.0065522536 2.9985599e-07 1.7386928e-06 2.7930074e-07 -1.1184256e-06 -0.0065522536 0 4383100 -0.0065522547 -0.0065522547 2.9481965e-07 1.7091937e-06 2.7464424e-07 -1.099379e-06 -0.0065522547 0 4383200 -0.0065522557 -0.0065522557 2.8990425e-07 1.6804429e-06 2.7010326e-07 -1.0808335e-06 -0.0065522557 0 4383300 -0.0065522568 -0.0065522568 2.8510671e-07 1.6524176e-06 2.6567446e-07 -1.0627719e-06 -0.0065522568 0 4383400 -0.0065522578 -0.0065522578 2.80424e-07 1.6250954e-06 2.6135457e-07 -1.045178e-06 -0.0065522578 0 4383500 -0.0065522588 -0.0065522588 2.7585314e-07 1.5984551e-06 2.571404e-07 -1.0280361e-06 -0.0065522588 0 4383600 -0.0065522597 -0.0065522597 2.7139124e-07 1.572476e-06 2.5302891e-07 -1.0113312e-06 -0.0065522597 0 4383700 -0.0065522607 -0.0065522607 2.6703546e-07 1.547138e-06 2.4901711e-07 -9.9504872e-07 -0.0065522607 0 4383800 -0.0065522617 -0.0065522617 2.6278303e-07 1.5224218e-06 2.4510213e-07 -9.7917486e-07 -0.0065522617 0 4383900 -0.0065522626 -0.0065522626 2.5863122e-07 1.4983088e-06 2.4128115e-07 -9.6369627e-07 -0.0065522626 0 4384000 -0.0065522635 -0.0065522635 2.5457741e-07 1.4747809e-06 2.3755149e-07 -9.4860014e-07 -0.0065522635 0 4384100 -0.0065522644 -0.0065522644 2.5061901e-07 1.4518207e-06 2.3391051e-07 -9.3387415e-07 -0.0065522644 0 4384200 -0.0065522653 -0.0065522653 2.467535e-07 1.4294112e-06 2.3035568e-07 -9.1950643e-07 -0.0065522653 0 4384300 -0.0065522662 -0.0065522662 2.4297843e-07 1.4075364e-06 2.2688453e-07 -9.054856e-07 -0.0065522662 0 4384400 -0.0065522671 -0.0065522671 2.3929138e-07 1.3861802e-06 2.2349465e-07 -8.9180072e-07 -0.0065522671 0 4384500 -0.006552268 -0.006552268 2.3569005e-07 1.3653276e-06 2.2018378e-07 -8.7844121e-07 -0.006552268 0 4384600 -0.0065522688 -0.0065522688 2.3217213e-07 1.3449637e-06 2.1694963e-07 -8.6539695e-07 -0.0065522688 0 4384700 -0.0065522696 -0.0065522696 2.2873543e-07 1.3250744e-06 2.1379004e-07 -8.5265814e-07 -0.0065522696 0 4384800 -0.0065522705 -0.0065522705 2.2537776e-07 1.3056458e-06 2.1070289e-07 -8.4021541e-07 -0.0065522705 0 4384900 -0.0065522713 -0.0065522713 2.2209704e-07 1.2866646e-06 2.0768617e-07 -8.2805967e-07 -0.0065522713 0 4385000 -0.0065522721 -0.0065522721 2.1889121e-07 1.268118e-06 2.0473789e-07 -8.1618222e-07 -0.0065522721 0 4385100 -0.0065522729 -0.0065522729 2.1575827e-07 1.2499933e-06 2.0185611e-07 -8.045746e-07 -0.0065522729 0 4385200 -0.0065522737 -0.0065522737 2.1269628e-07 1.2322786e-06 1.9903899e-07 -7.9322875e-07 -0.0065522737 0 4385300 -0.0065522745 -0.0065522745 2.0970335e-07 1.2149622e-06 1.9628474e-07 -7.8213683e-07 -0.0065522745 0 4385400 -0.0065522752 -0.0065522752 2.0677765e-07 1.1980327e-06 1.9359159e-07 -7.7129132e-07 -0.0065522752 0 4385500 -0.006552276 -0.006552276 2.0391737e-07 1.1814792e-06 1.9095786e-07 -7.6068496e-07 -0.006552276 0 4385600 -0.0065522767 -0.0065522767 2.0112078e-07 1.1652912e-06 1.8838191e-07 -7.5031074e-07 -0.0065522767 0 4385700 -0.0065522775 -0.0065522775 1.9838618e-07 1.1494583e-06 1.8586214e-07 -7.4016188e-07 -0.0065522775 0 4385800 -0.0065522782 -0.0065522782 1.9571192e-07 1.1339706e-06 1.8339701e-07 -7.3023187e-07 -0.0065522782 0 4385900 -0.0065522789 -0.0065522789 1.9309641e-07 1.1188186e-06 1.8098504e-07 -7.2051442e-07 -0.0065522789 0 4386000 -0.0065522796 -0.0065522796 1.9053808e-07 1.1039929e-06 1.7862478e-07 -7.1100346e-07 -0.0065522796 0 4386100 -0.0065522804 -0.0065522804 1.8803541e-07 1.0894845e-06 1.763148e-07 -7.0169309e-07 -0.0065522804 0 4386200 -0.006552281 -0.006552281 1.8558695e-07 1.0752847e-06 1.7405376e-07 -6.9257765e-07 -0.006552281 0 4386300 -0.0065522817 -0.0065522817 1.8319123e-07 1.0613851e-06 1.7184033e-07 -6.836517e-07 -0.0065522817 0 4386324 -0.0065522819 -0.0065522819 1.8262396e-07 1.0580929e-06 1.7131605e-07 -6.8153706e-07 -0.0065522819 0 Loop time of 43.8022 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655207134046 -0.00655228189623 -0.00655228190306 Force two-norm initial, final = 3.39476e-05 2.61344e-06 Force max component initial, final = 3.11338e-05 6.45009e-07 Final line search alpha, max atom move = 1 6.45009e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.656 | 39.656 | 39.656 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91887 | 0.91887 | 0.91887 | 0.0 | 2.10 Output | 0.04422 | 0.04422 | 0.04422 | 0.0 | 0.10 Modify | 0.031204 | 0.031204 | 0.031204 | 0.0 | 0.07 Other | | 3.152 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4386324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4386324 -0.0065499072 -0.0065499072 0.0033216571 -0.002381103 0.0020459686 0.010300106 -0.0065499072 0 4386400 -0.0065499159 -0.0065499159 1.1414176e-06 -2.6184796e-05 1.5535138e-05 1.407391e-05 -0.0065499159 0 4386500 -0.0065499207 -0.0065499207 1.02096e-06 6.9251314e-06 8.0043778e-07 -4.6626893e-06 -0.0065499207 0 4386600 -0.0065499253 -0.0065499253 1.0032379e-06 6.8050238e-06 7.1990093e-07 -4.5152111e-06 -0.0065499253 0 4386700 -0.0065499297 -0.0065499297 9.8546164e-07 6.621672e-06 7.0305525e-07 -4.3683423e-06 -0.0065499297 0 4386800 -0.0065499339 -0.0065499339 9.676802e-07 6.4442647e-06 6.8678001e-07 -4.2280042e-06 -0.0065499339 0 4386900 -0.0065499379 -0.0065499379 9.4993281e-07 6.2727596e-06 6.7088479e-07 -4.0938459e-06 -0.0065499379 0 4387000 -0.0065499418 -0.0065499418 9.3225447e-07 6.1069381e-06 6.5536566e-07 -3.9655404e-06 -0.0065499418 0 4387100 -0.0065499456 -0.0065499456 9.1467636e-07 5.9465903e-06 6.402186e-07 -3.8427799e-06 -0.0065499456 0 4387200 -0.0065499492 -0.0065499492 8.9722622e-07 5.7915148e-06 6.2543916e-07 -3.7252752e-06 -0.0065499492 0 4387300 -0.0065499526 -0.0065499526 8.799286e-07 5.6415179e-06 6.1102241e-07 -3.6127545e-06 -0.0065499526 0 4387400 -0.006549956 -0.006549956 8.6280511e-07 5.496414e-06 5.9696305e-07 -3.5049617e-06 -0.006549956 0 4387500 -0.0065499592 -0.0065499592 8.4587474e-07 5.3560247e-06 5.8325546e-07 -3.4016559e-06 -0.0065499592 0 4387600 -0.0065499623 -0.0065499623 8.2915407e-07 5.2201787e-06 5.6989373e-07 -3.3026102e-06 -0.0065499623 0 4387700 -0.0065499653 -0.0065499653 8.1265745e-07 5.0887115e-06 5.5687178e-07 -3.207611e-06 -0.0065499653 0 4387800 -0.0065499682 -0.0065499682 7.9639724e-07 4.9614651e-06 5.4418327e-07 -3.1164566e-06 -0.0065499682 0 4387900 -0.006549971 -0.006549971 7.8038396e-07 4.8382875e-06 5.3182176e-07 -3.0289574e-06 -0.006549971 0 4388000 -0.0065499737 -0.0065499737 7.6462648e-07 4.7190329e-06 5.1978066e-07 -2.9449341e-06 -0.0065499737 0 4388100 -0.0065499763 -0.0065499763 7.4913216e-07 4.6035609e-06 5.0805334e-07 -2.8642177e-06 -0.0065499763 0 4388200 -0.0065499789 -0.0065499789 7.33907e-07 4.4917368e-06 4.9663304e-07 -2.7866489e-06 -0.0065499789 0 4388300 -0.0065499813 -0.0065499813 7.1895574e-07 4.383431e-06 4.8551303e-07 -2.7120768e-06 -0.0065499813 0 4388400 -0.0065499837 -0.0065499837 7.0428202e-07 4.2785189e-06 4.7468652e-07 -2.6403594e-06 -0.0065499837 0 4388500 -0.0065499861 -0.0065499861 6.8988846e-07 4.1768807e-06 4.6414675e-07 -2.571362e-06 -0.0065499861 0 4388600 -0.0065499883 -0.0065499883 6.7577677e-07 4.0784011e-06 4.5388696e-07 -2.5049577e-06 -0.0065499883 0 4388700 -0.0065499905 -0.0065499905 6.6194785e-07 3.9829693e-06 4.4390045e-07 -2.4410262e-06 -0.0065499905 0 4388800 -0.0065499926 -0.0065499926 6.4840183e-07 3.8904788e-06 4.3418055e-07 -2.3794538e-06 -0.0065499926 0 4388900 -0.0065499947 -0.0065499947 6.3513822e-07 3.8008268e-06 4.2472064e-07 -2.3201328e-06 -0.0065499947 0 4389000 -0.0065499967 -0.0065499967 6.221559e-07 3.7139149e-06 4.1551421e-07 -2.2629614e-06 -0.0065499967 0 4389100 -0.0065499987 -0.0065499987 6.0945325e-07 3.629648e-06 4.065548e-07 -2.207843e-06 -0.0065499987 0 4389200 -0.0065500006 -0.0065500006 5.9702818e-07 3.5479347e-06 3.9783604e-07 -2.1546862e-06 -0.0065500006 0 4389300 -0.0065500025 -0.0065500025 5.848782e-07 3.4686871e-06 3.8935168e-07 -2.1034041e-06 -0.0065500025 0 4389400 -0.0065500043 -0.0065500043 5.7300041e-07 3.3918204e-06 3.8109555e-07 -2.0539147e-06 -0.0065500043 0 4389500 -0.0065500061 -0.0065500061 5.6139162e-07 3.3172532e-06 3.7306157e-07 -2.0061399e-06 -0.0065500061 0 4389600 -0.0065500078 -0.0065500078 5.5004838e-07 3.244907e-06 3.6524381e-07 -1.9600057e-06 -0.0065500078 0 4389700 -0.0065500095 -0.0065500095 5.3896696e-07 3.1747062e-06 3.5763643e-07 -1.9154418e-06 -0.0065500095 0 4389800 -0.0065500112 -0.0065500112 5.2814344e-07 3.1065781e-06 3.5023369e-07 -1.8723814e-06 -0.0065500112 0 4389900 -0.0065500128 -0.0065500128 5.1757371e-07 3.0404524e-06 3.4302999e-07 -1.8307613e-06 -0.0065500128 0 4390000 -0.0065500144 -0.0065500144 5.0725355e-07 2.9762618e-06 3.3601987e-07 -1.790521e-06 -0.0065500144 0 4390100 -0.006550016 -0.006550016 4.9717859e-07 2.9139411e-06 3.2919795e-07 -1.7516032e-06 -0.006550016 0 4390200 -0.0065500175 -0.0065500175 4.8734432e-07 2.8534276e-06 3.2255897e-07 -1.7139536e-06 -0.0065500175 0 4390300 -0.006550019 -0.006550019 4.7774624e-07 2.7946611e-06 3.1609784e-07 -1.6775203e-06 -0.006550019 0 4390400 -0.0065500205 -0.0065500205 4.6837971e-07 2.7375834e-06 3.0980954e-07 -1.6422537e-06 -0.0065500205 0 4390500 -0.0065500219 -0.0065500219 4.5924009e-07 2.6821382e-06 3.0368919e-07 -1.6081071e-06 -0.0065500219 0 4390600 -0.0065500233 -0.0065500233 4.503227e-07 2.6282716e-06 2.9773204e-07 -1.5750356e-06 -0.0065500233 0 4390700 -0.0065500247 -0.0065500247 4.4162282e-07 2.5759316e-06 2.9193345e-07 -1.5429965e-06 -0.0065500247 0 4390800 -0.006550026 -0.006550026 4.3313578e-07 2.5250677e-06 2.8628888e-07 -1.5119493e-06 -0.006550026 0 4390900 -0.0065500274 -0.0065500274 4.2485689e-07 2.4756318e-06 2.8079396e-07 -1.4818551e-06 -0.0065500274 0 4391000 -0.0065500287 -0.0065500287 4.1678147e-07 2.427577e-06 2.7544436e-07 -1.4526769e-06 -0.0065500287 0 4391100 -0.00655003 -0.00655003 4.089049e-07 2.3808583e-06 2.7023594e-07 -1.4243795e-06 -0.00655003 0 4391200 -0.0065500312 -0.0065500312 4.0122255e-07 2.3354323e-06 2.6516462e-07 -1.3969293e-06 -0.0065500312 0 4391300 -0.0065500325 -0.0065500325 3.937299e-07 2.2912572e-06 2.6022644e-07 -1.370294e-06 -0.0065500325 0 4391400 -0.0065500337 -0.0065500337 3.8642241e-07 2.2482925e-06 2.5541757e-07 -1.3444429e-06 -0.0065500337 0 4391500 -0.0065500349 -0.0065500349 3.7929563e-07 2.2064994e-06 2.5073427e-07 -1.3193467e-06 -0.0065500349 0 4391600 -0.0065500361 -0.0065500361 3.7234517e-07 2.1658401e-06 2.461729e-07 -1.2949775e-06 -0.0065500361 0 4391700 -0.0065500372 -0.0065500372 3.655667e-07 2.1262784e-06 2.4172992e-07 -1.2713082e-06 -0.0065500372 0 4391800 -0.0065500384 -0.0065500384 3.5895595e-07 2.0877794e-06 2.374019e-07 -1.2483134e-06 -0.0065500384 0 4391900 -0.0065500395 -0.0065500395 3.5250873e-07 2.0503092e-06 2.3318553e-07 -1.2259685e-06 -0.0065500395 0 4392000 -0.0065500406 -0.0065500406 3.4622093e-07 2.0138353e-06 2.2907754e-07 -1.2042501e-06 -0.0065500406 0 4392100 -0.0065500417 -0.0065500417 3.4008847e-07 1.9783262e-06 2.2507479e-07 -1.1831356e-06 -0.0065500417 0 4392200 -0.0065500427 -0.0065500427 3.3410741e-07 1.9437515e-06 2.2117424e-07 -1.1626035e-06 -0.0065500427 0 4392300 -0.0065500438 -0.0065500438 3.2827384e-07 1.9100819e-06 2.173729e-07 -1.1426333e-06 -0.0065500438 0 4392400 -0.0065500448 -0.0065500448 3.2258395e-07 1.8772892e-06 2.1366792e-07 -1.1232053e-06 -0.0065500448 0 4392500 -0.0065500459 -0.0065500459 3.1703401e-07 1.8453459e-06 2.1005648e-07 -1.1043004e-06 -0.0065500459 0 4392600 -0.0065500469 -0.0065500469 3.1162035e-07 1.8142258e-06 2.0653589e-07 -1.0859006e-06 -0.0065500469 0 4392700 -0.0065500479 -0.0065500479 3.0633941e-07 1.7839032e-06 2.031035e-07 -1.0679885e-06 -0.0065500479 0 4392800 -0.0065500489 -0.0065500489 3.0118768e-07 1.7543536e-06 1.9975677e-07 -1.0505474e-06 -0.0065500489 0 4392900 -0.0065500498 -0.0065500498 2.9616175e-07 1.7255533e-06 1.964932e-07 -1.0335613e-06 -0.0065500498 0 4393000 -0.0065500508 -0.0065500508 2.9125828e-07 1.6974792e-06 1.9331042e-07 -1.0170148e-06 -0.0065500508 0 4393100 -0.0065500517 -0.0065500517 2.86474e-07 1.6701092e-06 1.9020606e-07 -1.0008933e-06 -0.0065500517 0 4393200 -0.0065500527 -0.0065500527 2.8180576e-07 1.6434219e-06 1.871779e-07 -9.8518247e-07 -0.0065500527 0 4393300 -0.0065500536 -0.0065500536 2.7725043e-07 1.6173964e-06 1.8422371e-07 -9.6986885e-07 -0.0065500536 0 4393400 -0.0065500545 -0.0065500545 2.7280499e-07 1.5920129e-06 1.8134139e-07 -9.5493932e-07 -0.0065500545 0 4393500 -0.0065500554 -0.0065500554 2.6846648e-07 1.567252e-06 1.7852885e-07 -9.4038135e-07 -0.0065500554 0 4393600 -0.0065500563 -0.0065500563 2.6423203e-07 1.5430949e-06 1.757841e-07 -9.2618288e-07 -0.0065500563 0 4393700 -0.0065500571 -0.0065500571 2.6009885e-07 1.5195236e-06 1.731052e-07 -9.1233231e-07 -0.0065500571 0 4393800 -0.006550058 -0.006550058 2.5606417e-07 1.4965207e-06 1.7049028e-07 -8.9881848e-07 -0.006550058 0 4393900 -0.0065500589 -0.0065500589 2.5212537e-07 1.4740693e-06 1.679375e-07 -8.8563067e-07 -0.0065500589 0 4394000 -0.0065500597 -0.0065500597 2.4827984e-07 1.452153e-06 1.654451e-07 -8.7275855e-07 -0.0065500597 0 4394100 -0.0065500605 -0.0065500605 2.4452505e-07 1.430756e-06 1.6301135e-07 -8.6019223e-07 -0.0065500605 0 4394200 -0.0065500614 -0.0065500614 2.4085855e-07 1.4098632e-06 1.606346e-07 -8.479221e-07 -0.0065500614 0 4394300 -0.0065500622 -0.0065500622 2.3727795e-07 1.3894596e-06 1.5831323e-07 -8.3593901e-07 -0.0065500622 0 4394400 -0.006550063 -0.006550063 2.3378094e-07 1.3695312e-06 1.5604568e-07 -8.2423404e-07 -0.006550063 0 4394500 -0.0065500638 -0.0065500638 2.3036522e-07 1.3500639e-06 1.5383044e-07 -8.1279869e-07 -0.0065500638 0 4394600 -0.0065500645 -0.0065500645 2.2702861e-07 1.3310446e-06 1.5166603e-07 -8.0162474e-07 -0.0065500645 0 4394700 -0.0065500653 -0.0065500653 2.2376898e-07 1.3124602e-06 1.4955102e-07 -7.9070425e-07 -0.0065500653 0 4394800 -0.0065500661 -0.0065500661 2.2058422e-07 1.2942982e-06 1.4748405e-07 -7.8002959e-07 -0.0065500661 0 4394900 -0.0065500668 -0.0065500668 2.1747233e-07 1.2765466e-06 1.4546375e-07 -7.6959339e-07 -0.0065500668 0 4395000 -0.0065500676 -0.0065500676 2.1443132e-07 1.2591937e-06 1.4348884e-07 -7.5938856e-07 -0.0065500676 0 4395100 -0.0065500683 -0.0065500683 2.1145929e-07 1.2422281e-06 1.4155806e-07 -7.4940827e-07 -0.0065500683 0 4395200 -0.0065500691 -0.0065500691 2.0855437e-07 1.2256388e-06 1.3967018e-07 -7.3964589e-07 -0.0065500691 0 4395300 -0.0065500698 -0.0065500698 2.0571475e-07 1.2094153e-06 1.3782402e-07 -7.3009505e-07 -0.0065500698 0 4395400 -0.0065500705 -0.0065500705 2.0293868e-07 1.1935472e-06 1.3601844e-07 -7.2074962e-07 -0.0065500705 0 4395500 -0.0065500712 -0.0065500712 2.0022444e-07 1.1780247e-06 1.342523e-07 -7.1160365e-07 -0.0065500712 0 4395600 -0.0065500719 -0.0065500719 1.9757038e-07 1.162838e-06 1.3252454e-07 -7.0265142e-07 -0.0065500719 0 4395700 -0.0065500726 -0.0065500726 1.9497488e-07 1.1479779e-06 1.3083412e-07 -6.9388738e-07 -0.0065500726 0 4395800 -0.0065500733 -0.0065500733 1.9243637e-07 1.1334353e-06 1.2918001e-07 -6.8530623e-07 -0.0065500733 0 4395900 -0.006550074 -0.006550074 1.8995333e-07 1.1192016e-06 1.2756122e-07 -6.7690277e-07 -0.006550074 0 4396000 -0.0065500747 -0.0065500747 1.8752428e-07 1.1052681e-06 1.2597682e-07 -6.6867204e-07 -0.0065500747 0 4396100 -0.0065500753 -0.0065500753 1.8514778e-07 1.0916267e-06 1.2442585e-07 -6.6060922e-07 -0.0065500753 0 4396200 -0.006550076 -0.006550076 1.8282243e-07 1.0782695e-06 1.2290744e-07 -6.5270965e-07 -0.006550076 0 4396300 -0.0065500766 -0.0065500766 1.8054687e-07 1.0651887e-06 1.2142069e-07 -6.4496882e-07 -0.0065500766 0 4396324 -0.0065500768 -0.0065500768 1.80008e-07 1.0620897e-06 1.210685e-07 -6.4313415e-07 -0.0065500768 0 Loop time of 43.8222 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065499072108 -0.00655007679568 -0.00655007680216 Force two-norm initial, final = 2.93564e-05 2.54676e-06 Force max component initial, final = 2.72264e-05 6.12006e-07 Final line search alpha, max atom move = 1 6.12006e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.374 | 39.374 | 39.374 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98288 | 0.98288 | 0.98288 | 0.0 | 2.24 Output | 0.0034604 | 0.0034604 | 0.0034604 | 0.0 | 0.01 Modify | 0.063859 | 0.063859 | 0.063859 | 0.0 | 0.15 Other | | 3.398 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4396324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4396324 -0.006548517 -0.006548517 0.0021908613 -0.0017337883 0.0011944466 0.0071119257 -0.006548517 0 4396400 -0.0065485216 -0.0065485216 9.8751473e-07 -1.6641328e-05 9.7481014e-06 9.8557704e-06 -0.0065485216 0 4396500 -0.0065485245 -0.0065485245 9.0237019e-07 5.500997e-06 5.1374327e-07 -3.3076297e-06 -0.0065485245 0 4396600 -0.0065485274 -0.0065485274 8.8388053e-07 5.4023622e-06 4.6152121e-07 -3.2122418e-06 -0.0065485274 0 4396700 -0.0065485301 -0.0065485301 8.6564354e-07 5.2626668e-06 4.509224e-07 -3.1166586e-06 -0.0065485301 0 4396800 -0.0065485327 -0.0065485327 8.4768312e-07 5.1274003e-06 4.406943e-07 -3.0250452e-06 -0.0065485327 0 4396900 -0.0065485352 -0.0065485352 8.3000995e-07 4.9965196e-06 4.3071079e-07 -2.9372006e-06 -0.0065485352 0 4397000 -0.0065485376 -0.0065485376 8.1263293e-07 4.8698673e-06 4.2096845e-07 -2.852937e-06 -0.0065485376 0 4397009 -0.0065485378 -0.0065485378 8.1125579e-07 4.8599132e-06 4.2019938e-07 -2.8463452e-06 -0.0065485378 0 Loop time of 3.0213 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654851699799 -0.0065485378055 -0.0065485378055 Force two-norm initial, final = 2.03891e-05 4.87875e-06 Force max component initial, final = 1.88035e-05 1.49551e-06 Final line search alpha, max atom move = 0.5 7.47754e-07 Iterations, force evaluations = 685 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7122 | 2.7122 | 2.7122 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053151 | 0.053151 | 0.053151 | 0.0 | 1.76 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.2549 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4397009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4397009 -0.0065475767 -0.0065475767 0.0013538008 -0.0010230177 0.00066024435 0.0044241759 -0.0065475767 0 4397100 -0.0065475821 -0.0065475821 1.172143e-06 3.0417749e-06 2.998259e-06 -2.5236048e-06 -0.0065475821 0 4397200 -0.006547587 -0.006547587 1.1439615e-06 7.7764805e-06 5.4152665e-07 -4.8861228e-06 -0.006547587 0 4397300 -0.0065475916 -0.0065475916 1.1229374e-06 7.5744804e-06 5.2032178e-07 -4.72599e-06 -0.0065475916 0 4397400 -0.006547596 -0.006547596 1.1019565e-06 7.3690218e-06 5.0918078e-07 -4.572333e-06 -0.006547596 0 4397500 -0.0065476003 -0.0065476003 1.0810648e-06 7.1704497e-06 4.9825615e-07 -4.4255114e-06 -0.0065476003 0 4397600 -0.0065476044 -0.0065476044 1.0602989e-06 6.9785331e-06 4.8752389e-07 -4.2851603e-06 -0.0065476044 0 4397700 -0.0065476083 -0.0065476083 1.0396913e-06 6.7930232e-06 4.7698808e-07 -4.1509373e-06 -0.0065476083 0 4397800 -0.0065476121 -0.0065476121 1.0192708e-06 6.6136812e-06 4.6665194e-07 -4.0225209e-06 -0.0065476121 0 4397900 -0.0065476157 -0.0065476157 9.9906253e-07 6.4402781e-06 4.5651787e-07 -3.8996084e-06 -0.0065476157 0 4398000 -0.0065476192 -0.0065476192 9.7908877e-07 6.2725941e-06 4.465875e-07 -3.7819153e-06 -0.0065476192 0 4398100 -0.0065476226 -0.0065476226 9.5936878e-07 6.1104183e-06 4.3686181e-07 -3.6691738e-06 -0.0065476226 0 4398200 -0.0065476258 -0.0065476258 9.3991924e-07 5.9535485e-06 4.2734116e-07 -3.5611319e-06 -0.0065476258 0 4398300 -0.006547629 -0.006547629 9.2075446e-07 5.8017902e-06 4.1802537e-07 -3.4575522e-06 -0.006547629 0 4398400 -0.006547632 -0.006547632 9.0188662e-07 5.654957e-06 4.0891381e-07 -3.3582109e-06 -0.006547632 0 4398500 -0.0065476349 -0.0065476349 8.8332589e-07 5.5128697e-06 4.000054e-07 -3.2628974e-06 -0.0065476349 0 4398600 -0.0065476377 -0.0065476377 8.6508071e-07 5.3753563e-06 3.9129866e-07 -3.1714128e-06 -0.0065476377 0 4398700 -0.0065476405 -0.0065476405 8.4715789e-07 5.2422515e-06 3.8279183e-07 -3.0835697e-06 -0.0065476405 0 4398800 -0.0065476431 -0.0065476431 8.2956277e-07 5.1133967e-06 3.7448279e-07 -2.9991912e-06 -0.0065476431 0 4398900 -0.0065476457 -0.0065476457 8.122994e-07 4.9886393e-06 3.6636922e-07 -2.9181103e-06 -0.0065476457 0 4399000 -0.0065476482 -0.0065476482 7.9537065e-07 4.8678327e-06 3.5844857e-07 -2.8401694e-06 -0.0065476482 0 4399100 -0.0065476506 -0.0065476506 7.7877827e-07 4.7508361e-06 3.5071806e-07 -2.7652193e-06 -0.0065476506 0 4399200 -0.006547653 -0.006547653 7.625231e-07 4.637514e-06 3.4317477e-07 -2.6931195e-06 -0.006547653 0 4399300 -0.0065476552 -0.0065476552 7.4660509e-07 4.5277363e-06 3.3581564e-07 -2.6237367e-06 -0.0065476552 0 4399400 -0.0065476575 -0.0065476575 7.3102342e-07 4.4213779e-06 3.286375e-07 -2.5569451e-06 -0.0065476575 0 4399500 -0.0065476596 -0.0065476596 7.1577658e-07 4.3183182e-06 3.2163706e-07 -2.4926255e-06 -0.0065476596 0 4399600 -0.0065476617 -0.0065476617 7.0086248e-07 4.2184417e-06 3.1481097e-07 -2.4306652e-06 -0.0065476617 0 4399700 -0.0065476638 -0.0065476638 6.8627842e-07 4.1216369e-06 3.0815582e-07 -2.3709575e-06 -0.0065476638 0 4399800 -0.0065476658 -0.0065476658 6.7202129e-07 4.0277968e-06 3.0166815e-07 -2.3134011e-06 -0.0065476658 0 4399900 -0.0065476677 -0.0065476677 6.5808749e-07 3.9368183e-06 2.9534444e-07 -2.2579003e-06 -0.0065476677 0 4400000 -0.0065476696 -0.0065476696 6.4447313e-07 3.8486023e-06 2.8918121e-07 -2.2043641e-06 -0.0065476696 0 4400100 -0.0065476715 -0.0065476715 6.311739e-07 3.7630533e-06 2.8317492e-07 -2.1527065e-06 -0.0065476715 0 4400200 -0.0065476733 -0.0065476733 6.1818531e-07 3.6800795e-06 2.7732205e-07 -2.1028456e-06 -0.0065476733 0 4400300 -0.0065476751 -0.0065476751 6.0550257e-07 3.5995924e-06 2.7161907e-07 -2.0547038e-06 -0.0065476751 0 4400400 -0.0065476768 -0.0065476768 5.931207e-07 3.5215071e-06 2.6606251e-07 -2.0082075e-06 -0.0065476768 0 4400500 -0.0065476785 -0.0065476785 5.8103457e-07 3.4457416e-06 2.6064888e-07 -1.9632868e-06 -0.0065476785 0 4400600 -0.0065476801 -0.0065476801 5.6923888e-07 3.372217e-06 2.5537473e-07 -1.919875e-06 -0.0065476801 0 4400700 -0.0065476818 -0.0065476818 5.5772825e-07 3.3008572e-06 2.5023666e-07 -1.8779091e-06 -0.0065476818 0 4400800 -0.0065476834 -0.0065476834 5.464972e-07 3.2315893e-06 2.4523131e-07 -1.837329e-06 -0.0065476834 0 4400900 -0.0065476849 -0.0065476849 5.3554017e-07 3.1643426e-06 2.4035534e-07 -1.7980774e-06 -0.0065476849 0 4401000 -0.0065476864 -0.0065476864 5.2485158e-07 3.0990493e-06 2.3560549e-07 -1.7601e-06 -0.0065476864 0 4401100 -0.0065476879 -0.0065476879 5.1442581e-07 3.0356439e-06 2.3097853e-07 -1.723345e-06 -0.0065476879 0 4401200 -0.0065476894 -0.0065476894 5.0425722e-07 2.9740636e-06 2.2647128e-07 -1.6877632e-06 -0.0065476894 0 4401300 -0.0065476909 -0.0065476909 4.9434019e-07 2.9142475e-06 2.2208062e-07 -1.6533075e-06 -0.0065476909 0 4401400 -0.0065476923 -0.0065476923 4.8466911e-07 2.8561371e-06 2.1780351e-07 -1.6199333e-06 -0.0065476923 0 4401500 -0.0065476937 -0.0065476937 4.752384e-07 2.799676e-06 2.1363694e-07 -1.5875977e-06 -0.0065476937 0 4401600 -0.006547695 -0.006547695 4.6604252e-07 2.7448099e-06 2.0957797e-07 -1.5562603e-06 -0.006547695 0 4401700 -0.0065476964 -0.0065476964 4.5707596e-07 2.6914863e-06 2.0562371e-07 -1.5258822e-06 -0.0065476964 0 4401800 -0.0065476977 -0.0065476977 4.4833328e-07 2.6396548e-06 2.0177136e-07 -1.4964263e-06 -0.0065476977 0 4401900 -0.006547699 -0.006547699 4.3980911e-07 2.5892665e-06 1.9801816e-07 -1.4678573e-06 -0.006547699 0 4402000 -0.0065477003 -0.0065477003 4.3149813e-07 2.5402746e-06 1.943614e-07 -1.4401416e-06 -0.0065477003 0 4402100 -0.0065477015 -0.0065477015 4.2339511e-07 2.4926337e-06 1.9079845e-07 -1.4132468e-06 -0.0065477015 0 4402200 -0.0065477028 -0.0065477028 4.154949e-07 2.4463001e-06 1.8732675e-07 -1.3871421e-06 -0.0065477028 0 4402300 -0.006547704 -0.006547704 4.077924e-07 2.4012316e-06 1.839438e-07 -1.3617982e-06 -0.006547704 0 4402400 -0.0065477052 -0.0065477052 4.0028263e-07 2.3573877e-06 1.8064713e-07 -1.3371869e-06 -0.0065477052 0 4402500 -0.0065477063 -0.0065477063 3.929607e-07 2.314729e-06 1.7743436e-07 -1.3132813e-06 -0.0065477063 0 4402600 -0.0065477075 -0.0065477075 3.8582178e-07 2.2732177e-06 1.7430316e-07 -1.2900556e-06 -0.0065477075 0 4402700 -0.0065477087 -0.0065477087 3.7886116e-07 2.2328174e-06 1.7125128e-07 -1.2674852e-06 -0.0065477087 0 4402800 -0.0065477098 -0.0065477098 3.7207422e-07 2.1934927e-06 1.6827648e-07 -1.2455466e-06 -0.0065477098 0 4402900 -0.0065477109 -0.0065477109 3.6545642e-07 2.1552097e-06 1.6537663e-07 -1.2242171e-06 -0.0065477109 0 4403000 -0.006547712 -0.006547712 3.5900333e-07 2.1179355e-06 1.6254963e-07 -1.2034751e-06 -0.006547712 0 4403100 -0.0065477131 -0.0065477131 3.5271063e-07 2.0816384e-06 1.5979345e-07 -1.1833e-06 -0.0065477131 0 4403200 -0.0065477142 -0.0065477142 3.4657405e-07 2.0462878e-06 1.5710608e-07 -1.1636718e-06 -0.0065477142 0 4403300 -0.0065477152 -0.0065477152 3.4058945e-07 2.0118543e-06 1.544856e-07 -1.1445715e-06 -0.0065477152 0 4403400 -0.0065477162 -0.0065477162 3.3475279e-07 1.9783091e-06 1.5193014e-07 -1.1259809e-06 -0.0065477162 0 4403500 -0.0065477173 -0.0065477173 3.2906012e-07 1.9456249e-06 1.4943788e-07 -1.1078825e-06 -0.0065477173 0 4403600 -0.0065477183 -0.0065477183 3.2350757e-07 1.9137751e-06 1.4700703e-07 -1.0902594e-06 -0.0065477183 0 4403700 -0.0065477193 -0.0065477193 3.1809137e-07 1.8827338e-06 1.4463586e-07 -1.0730956e-06 -0.0065477193 0 4403800 -0.0065477203 -0.0065477203 3.1280784e-07 1.8524764e-06 1.423227e-07 -1.0563756e-06 -0.0065477203 0 4403900 -0.0065477213 -0.0065477213 3.0765342e-07 1.8229788e-06 1.4006593e-07 -1.0400845e-06 -0.0065477213 0 4404000 -0.0065477222 -0.0065477222 3.0262459e-07 1.7942179e-06 1.3786395e-07 -1.024208e-06 -0.0065477222 0 4404100 -0.0065477232 -0.0065477232 2.9771797e-07 1.7661713e-06 1.3571523e-07 -1.0087326e-06 -0.0065477232 0 4404200 -0.0065477241 -0.0065477241 2.9293023e-07 1.7388173e-06 1.3361826e-07 -9.9364492e-07 -0.0065477241 0 4404300 -0.006547725 -0.006547725 2.8825815e-07 1.7121352e-06 1.3157162e-07 -9.7893239e-07 -0.006547725 0 4404400 -0.006547726 -0.006547726 2.8369857e-07 1.6861047e-06 1.2957386e-07 -9.6458283e-07 -0.006547726 0 4404500 -0.0065477269 -0.0065477269 2.7924844e-07 1.6607062e-06 1.2762365e-07 -9.5058454e-07 -0.0065477269 0 4404600 -0.0065477278 -0.0065477278 2.7490477e-07 1.635921e-06 1.2571962e-07 -9.3692627e-07 -0.0065477278 0 4404700 -0.0065477287 -0.0065477287 2.7066466e-07 1.6117307e-06 1.2386051e-07 -9.235972e-07 -0.0065477287 0 4404800 -0.0065477295 -0.0065477295 2.665253e-07 1.5881177e-06 1.2204506e-07 -9.1058689e-07 -0.0065477295 0 4404900 -0.0065477304 -0.0065477304 2.6248393e-07 1.5650651e-06 1.2027203e-07 -8.9788536e-07 -0.0065477304 0 4405000 -0.0065477313 -0.0065477313 2.5853788e-07 1.5425563e-06 1.1854028e-07 -8.8548292e-07 -0.0065477313 0 4405100 -0.0065477321 -0.0065477321 2.5468454e-07 1.5205753e-06 1.1684862e-07 -8.7337029e-07 -0.0065477321 0 4405200 -0.006547733 -0.006547733 2.5092141e-07 1.4991068e-06 1.1519596e-07 -8.615385e-07 -0.006547733 0 4405300 -0.0065477338 -0.0065477338 2.4724602e-07 1.4781358e-06 1.1358122e-07 -8.4997896e-07 -0.0065477338 0 4405400 -0.0065477346 -0.0065477346 2.4365598e-07 1.4576479e-06 1.1200336e-07 -8.3868335e-07 -0.0065477346 0 4405500 -0.0065477354 -0.0065477354 2.4014897e-07 1.4376292e-06 1.1046134e-07 -8.2764366e-07 -0.0065477354 0 4405600 -0.0065477362 -0.0065477362 2.3672272e-07 1.4180662e-06 1.0895419e-07 -8.1685217e-07 -0.0065477362 0 4405700 -0.006547737 -0.006547737 2.3337505e-07 1.3989457e-06 1.0748093e-07 -8.0630145e-07 -0.006547737 0 4405800 -0.0065477378 -0.0065477378 2.3010383e-07 1.3802552e-06 1.0604066e-07 -7.9598432e-07 -0.0065477378 0 4405900 -0.0065477386 -0.0065477386 2.2690698e-07 1.3619824e-06 1.0463246e-07 -7.8589387e-07 -0.0065477386 0 4406000 -0.0065477394 -0.0065477394 2.2378249e-07 1.3441154e-06 1.0325545e-07 -7.7602341e-07 -0.0065477394 0 4406100 -0.0065477401 -0.0065477401 2.207284e-07 1.3266429e-06 1.0190878e-07 -7.663665e-07 -0.0065477401 0 4406200 -0.0065477409 -0.0065477409 2.1774282e-07 1.3095537e-06 1.0059165e-07 -7.5691693e-07 -0.0065477409 0 4406300 -0.0065477417 -0.0065477417 2.1482388e-07 1.2928371e-06 9.9303225e-08 -7.4766871e-07 -0.0065477417 0 4406400 -0.0065477424 -0.0065477424 2.1196981e-07 1.2764827e-06 9.8042753e-08 -7.3861604e-07 -0.0065477424 0 4406500 -0.0065477431 -0.0065477431 2.0917886e-07 1.2604804e-06 9.680947e-08 -7.2975332e-07 -0.0065477431 0 4406600 -0.0065477439 -0.0065477439 2.0644933e-07 1.2448205e-06 9.5602646e-08 -7.2107517e-07 -0.0065477439 0 4406700 -0.0065477446 -0.0065477446 2.0377958e-07 1.2294935e-06 9.4421568e-08 -7.1257634e-07 -0.0065477446 0 4406800 -0.0065477453 -0.0065477453 2.0116802e-07 1.2144903e-06 9.3265551e-08 -7.0425181e-07 -0.0065477453 0 4406900 -0.006547746 -0.006547746 1.9861309e-07 1.1998021e-06 9.2133932e-08 -6.9609671e-07 -0.006547746 0 4407000 -0.0065477467 -0.0065477467 1.9611328e-07 1.1854201e-06 9.1026045e-08 -6.8810635e-07 -0.0065477467 0 4407009 -0.0065477468 -0.0065477468 1.9589095e-07 1.1841405e-06 9.0927479e-08 -6.8739513e-07 -0.0065477468 0 Loop time of 43.8435 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654757666729 -0.00654774678509 -0.0065477467921 Force two-norm initial, final = 1.41108e-05 2.64658e-06 Force max component initial, final = 1.16988e-05 6.23476e-07 Final line search alpha, max atom move = 1 6.23476e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0398 | 1.0398 | 1.0398 | 0.0 | 2.37 Output | 0.023784 | 0.023784 | 0.023784 | 0.0 | 0.05 Modify | 0.080136 | 0.080136 | 0.080136 | 0.0 | 0.18 Other | | 3.175 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4407009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4407009 -0.0065473409 -0.0065473409 0.0005880826 -0.00031211782 0.0005910909 0.0014852747 -0.0065473409 0 4407100 -0.0065473419 -0.0065473419 3.9795865e-07 -2.1110251e-07 1.8780468e-06 -4.7306838e-07 -0.0065473419 0 4407200 -0.0065473428 -0.0065473428 3.885228e-07 2.1704143e-06 1.6344615e-07 -1.1682921e-06 -0.0065473428 0 4407300 -0.0065473437 -0.0065473437 3.8077228e-07 2.1336596e-06 1.5466696e-07 -1.1460098e-06 -0.0065473437 0 4407400 -0.0065473446 -0.0065473446 3.7322246e-07 2.0922638e-06 1.5169149e-07 -1.1242879e-06 -0.0065473446 0 4407500 -0.0065473455 -0.0065473455 3.6587193e-07 2.0520334e-06 1.4881147e-07 -1.1032291e-06 -0.0065473455 0 4407600 -0.0065473464 -0.0065473464 3.5871551e-07 2.0129458e-06 1.4600817e-07 -1.0828075e-06 -0.0065473464 0 4407700 -0.0065473473 -0.0065473473 3.5174804e-07 1.9749635e-06 1.4327938e-07 -1.0629988e-06 -0.0065473473 0 4407800 -0.0065473481 -0.0065473481 3.449645e-07 1.9380503e-06 1.4062303e-07 -1.0437798e-06 -0.0065473481 0 4407900 -0.006547349 -0.006547349 3.3835994e-07 1.9021713e-06 1.3803706e-07 -1.0251286e-06 -0.006547349 0 4408000 -0.0065473498 -0.0065473498 3.3192954e-07 1.8672929e-06 1.3551946e-07 -1.0070238e-06 -0.0065473498 0 4408100 -0.0065473506 -0.0065473506 3.2566857e-07 1.8333826e-06 1.3306832e-07 -9.8944525e-07 -0.0065473506 0 4408200 -0.0065473514 -0.0065473514 3.195724e-07 1.8004091e-06 1.3068173e-07 -9.723736e-07 -0.0065473514 0 4408300 -0.0065473522 -0.0065473522 3.1363651e-07 1.768342e-06 1.2835784e-07 -9.5579032e-07 -0.0065473522 0 4408400 -0.006547353 -0.006547353 3.0785648e-07 1.7371522e-06 1.2609487e-07 -9.3967767e-07 -0.006547353 0 4408500 -0.0065473538 -0.0065473538 3.0222801e-07 1.7068116e-06 1.2389107e-07 -9.2401866e-07 -0.0065473538 0 4408600 -0.0065473546 -0.0065473546 2.9674687e-07 1.6772929e-06 1.2174472e-07 -9.0879705e-07 -0.0065473546 0 4408700 -0.0065473553 -0.0065473553 2.9140897e-07 1.64857e-06 1.196542e-07 -8.9399724e-07 -0.0065473553 0 4408800 -0.0065473561 -0.0065473561 2.8621029e-07 1.6206173e-06 1.1761787e-07 -8.7960434e-07 -0.0065473561 0 4408900 -0.0065473568 -0.0065473568 2.8114694e-07 1.5934106e-06 1.1563417e-07 -8.6560398e-07 -0.0065473568 0 4409000 -0.0065473576 -0.0065473576 2.762151e-07 1.5669262e-06 1.137016e-07 -8.5198249e-07 -0.0065473576 0 4409100 -0.0065473583 -0.0065473583 2.7141107e-07 1.5411412e-06 1.1181867e-07 -8.3872669e-07 -0.0065473583 0 4409200 -0.006547359 -0.006547359 2.6673123e-07 1.5160337e-06 1.0998394e-07 -8.2582396e-07 -0.006547359 0 4409300 -0.0065473597 -0.0065473597 2.6217206e-07 1.4915824e-06 1.0819602e-07 -8.1326222e-07 -0.0065473597 0 4409400 -0.0065473604 -0.0065473604 2.5773016e-07 1.4677667e-06 1.0645354e-07 -8.0102979e-07 -0.0065473604 0 4409500 -0.0065473611 -0.0065473611 2.5340218e-07 1.4445669e-06 1.0475521e-07 -7.8911553e-07 -0.0065473611 0 4409600 -0.0065473618 -0.0065473618 2.4918488e-07 1.4219637e-06 1.0309972e-07 -7.7750874e-07 -0.0065473618 0 4409700 -0.0065473625 -0.0065473625 2.4507512e-07 1.3999386e-06 1.0148586e-07 -7.6619911e-07 -0.0065473625 0 4409800 -0.0065473632 -0.0065473632 2.4106983e-07 1.3784738e-06 9.9912407e-08 -7.5517674e-07 -0.0065473632 0 4409900 -0.0065473639 -0.0065473639 2.3716603e-07 1.357552e-06 9.8378204e-08 -7.4443215e-07 -0.0065473639 0 4410000 -0.0065473645 -0.0065473645 2.3336081e-07 1.3371565e-06 9.6882091e-08 -7.3395618e-07 -0.0065473645 0 4410100 -0.0065473652 -0.0065473652 2.2965138e-07 1.3172712e-06 9.5422991e-08 -7.2374006e-07 -0.0065473652 0 4410200 -0.0065473658 -0.0065473658 2.2603498e-07 1.2978805e-06 9.3999827e-08 -7.1377536e-07 -0.0065473658 0 4410300 -0.0065473665 -0.0065473665 2.2250897e-07 1.2789693e-06 9.2611565e-08 -7.0405392e-07 -0.0065473665 0 4410400 -0.0065473671 -0.0065473671 2.1907076e-07 1.260523e-06 9.1257186e-08 -6.9456794e-07 -0.0065473671 0 4410500 -0.0065473678 -0.0065473678 2.1571784e-07 1.2425277e-06 8.9935724e-08 -6.8530991e-07 -0.0065473678 0 4410600 -0.0065473684 -0.0065473684 2.1244777e-07 1.2249697e-06 8.8646237e-08 -6.7627257e-07 -0.0065473684 0 4410700 -0.006547369 -0.006547369 2.092582e-07 1.2078358e-06 8.7387791e-08 -6.6744897e-07 -0.006547369 0 4410800 -0.0065473696 -0.0065473696 2.0614681e-07 1.1911133e-06 8.6159511e-08 -6.5883239e-07 -0.0065473696 0 4410900 -0.0065473702 -0.0065473702 2.0311139e-07 1.17479e-06 8.4960524e-08 -6.5041637e-07 -0.0065473702 0 4411000 -0.0065473708 -0.0065473708 2.0014977e-07 1.158854e-06 8.3789984e-08 -6.4219468e-07 -0.0065473708 0 4411100 -0.0065473714 -0.0065473714 1.9725984e-07 1.1432938e-06 8.2647097e-08 -6.3416132e-07 -0.0065473714 0 4411200 -0.006547372 -0.006547372 1.9443957e-07 1.1280982e-06 8.1531063e-08 -6.2631053e-07 -0.006547372 0 4411300 -0.0065473726 -0.0065473726 1.9168697e-07 1.1132565e-06 8.0441117e-08 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-0.0065473777 0 4412300 -0.0065473783 -0.0065473783 1.6748725e-07 9.8217837e-07 7.0824099e-08 -5.5054071e-07 -0.0065473783 0 4412400 -0.0065473788 -0.0065473788 1.6536399e-07 9.7061314e-07 6.9976831e-08 -5.4449801e-07 -0.0065473788 0 4412500 -0.0065473793 -0.0065473793 1.6328876e-07 9.5929714e-07 6.9148107e-08 -5.3857898e-07 -0.0065473793 0 4412600 -0.0065473799 -0.0065473799 1.6126022e-07 9.4822338e-07 6.8337402e-08 -5.3278012e-07 -0.0065473799 0 4412700 -0.0065473804 -0.0065473804 1.5927708e-07 9.3738506e-07 6.7544226e-08 -5.2709805e-07 -0.0065473804 0 4412800 -0.0065473809 -0.0065473809 1.5733808e-07 9.2677561e-07 6.6768088e-08 -5.2152947e-07 -0.0065473809 0 4412900 -0.0065473814 -0.0065473814 1.55442e-07 9.1638868e-07 6.6008541e-08 -5.1607122e-07 -0.0065473814 0 4413000 -0.0065473819 -0.0065473819 1.5358765e-07 9.062181e-07 6.5265109e-08 -5.1072026e-07 -0.0065473819 0 4413100 -0.0065473824 -0.0065473824 1.5177389e-07 8.9625791e-07 6.4537375e-08 -5.054736e-07 -0.0065473824 0 4413200 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-0.0065473873 1.3563905e-07 8.0704113e-07 5.8035045e-08 -4.5815903e-07 -0.0065473873 0 4414200 -0.0065473878 -0.0065473878 1.3420503e-07 7.9905082e-07 5.7454368e-08 -4.5389011e-07 -0.0065473878 0 4414300 -0.0065473883 -0.0065473883 1.3280021e-07 7.9121229e-07 5.6885034e-08 -4.4969669e-07 -0.0065473883 0 4414400 -0.0065473887 -0.0065473887 1.3142383e-07 7.8352156e-07 5.6326744e-08 -4.4557682e-07 -0.0065473887 0 4414500 -0.0065473892 -0.0065473892 1.3007513e-07 7.759748e-07 5.5779211e-08 -4.4152863e-07 -0.0065473892 0 4414600 -0.0065473897 -0.0065473897 1.2875336e-07 7.6856826e-07 5.5242148e-08 -4.3755032e-07 -0.0065473897 0 4414700 -0.0065473901 -0.0065473901 1.2745785e-07 7.6129833e-07 5.4715301e-08 -4.336401e-07 -0.0065473901 0 4414800 -0.0065473906 -0.0065473906 1.2618788e-07 7.5416152e-07 5.4198388e-08 -4.2979628e-07 -0.0065473906 0 4414900 -0.006547391 -0.006547391 1.2494278e-07 7.4715442e-07 5.3691174e-08 -4.2601725e-07 -0.006547391 0 4415000 -0.0065473914 -0.0065473914 1.2372194e-07 7.4027375e-07 5.3193403e-08 -4.2230133e-07 -0.0065473914 0 4415100 -0.0065473919 -0.0065473919 1.225247e-07 7.3351628e-07 5.2704835e-08 -4.1864703e-07 -0.0065473919 0 4415200 -0.0065473923 -0.0065473923 1.2135045e-07 7.2687894e-07 5.2225238e-08 -4.1505281e-07 -0.0065473923 0 4415300 -0.0065473928 -0.0065473928 1.2019861e-07 7.2035869e-07 5.1754376e-08 -4.1151722e-07 -0.0065473928 0 4415400 -0.0065473932 -0.0065473932 1.1906861e-07 7.1395262e-07 5.129205e-08 -4.0803883e-07 -0.0065473932 0 4415500 -0.0065473936 -0.0065473936 1.1795988e-07 7.0765789e-07 5.0838033e-08 -4.046163e-07 -0.0065473936 0 4415600 -0.0065473941 -0.0065473941 1.1687187e-07 7.0147176e-07 5.0392107e-08 -4.0124826e-07 -0.0065473941 0 4415700 -0.0065473945 -0.0065473945 1.1580408e-07 6.9539155e-07 4.9954102e-08 -3.9793342e-07 -0.0065473945 0 4415800 -0.0065473949 -0.0065473949 1.1475597e-07 6.8941467e-07 4.95238e-08 -3.9467055e-07 -0.0065473949 0 4415900 -0.0065473953 -0.0065473953 1.1372707e-07 6.8353859e-07 4.9101018e-08 -3.9145841e-07 -0.0065473953 0 4416000 -0.0065473957 -0.0065473957 1.1271688e-07 6.7776089e-07 4.8685566e-08 -3.8829582e-07 -0.0065473957 0 4416100 -0.0065473961 -0.0065473961 1.1172494e-07 6.7207917e-07 4.8277273e-08 -3.8518164e-07 -0.0065473961 0 4416200 -0.0065473966 -0.0065473966 1.1075079e-07 6.6649115e-07 4.7875961e-08 -3.8211474e-07 -0.0065473966 0 4416300 -0.006547397 -0.006547397 1.09794e-07 6.6099458e-07 4.7481469e-08 -3.7909404e-07 -0.006547397 0 4416400 -0.0065473974 -0.0065473974 1.0885414e-07 6.5558729e-07 4.7093621e-08 -3.761185e-07 -0.0065473974 0 4416500 -0.0065473978 -0.0065473978 1.0793078e-07 6.5026717e-07 4.6712259e-08 -3.7318708e-07 -0.0065473978 0 4416600 -0.0065473982 -0.0065473982 1.0702353e-07 6.4503215e-07 4.6337243e-08 -3.7029881e-07 -0.0065473982 0 4416700 -0.0065473986 -0.0065473986 1.0613199e-07 6.3988026e-07 4.5968412e-08 -3.6745271e-07 -0.0065473986 0 4416800 -0.006547399 -0.006547399 1.0525578e-07 6.3480957e-07 4.5605618e-08 -3.6464784e-07 -0.006547399 0 4416900 -0.0065473994 -0.0065473994 1.0439452e-07 6.2981817e-07 4.5248718e-08 -3.6188332e-07 -0.0065473994 0 4417000 -0.0065473997 -0.0065473997 1.0354788e-07 6.2490427e-07 4.4897577e-08 -3.5915821e-07 -0.0065473997 0 4417009 -0.0065473998 -0.0065473998 1.0347238e-07 6.2446575e-07 4.4866252e-08 -3.5891486e-07 -0.0065473998 0 Loop time of 43.7906 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654734091092 -0.00654739977239 -0.00654739977627 Force two-norm initial, final = 5.30354e-06 1.96966e-06 Force max component initial, final = 3.92797e-06 4.07064e-07 Final line search alpha, max atom move = 1 4.07064e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.393 | 39.393 | 39.393 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2015 | 1.2015 | 1.2015 | 0.0 | 2.74 Output | 0.040071 | 0.040071 | 0.040071 | 0.0 | 0.09 Modify | 0.05156 | 0.05156 | 0.05156 | 0.0 | 0.12 Other | | 3.104 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4417009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4417009 -0.0065478317 -0.0065478317 -0.00061852872 0.00021642016 -0.00058284917 -0.0014891572 -0.0065478317 0 4417100 -0.0065478321 -0.0065478321 -9.9045286e-08 1.9068967e-06 -1.505724e-06 -6.9830849e-07 -0.0065478321 0 4417200 -0.0065478325 -0.0065478325 -9.2694629e-08 -2.483604e-07 -3.365206e-08 3.9285756e-09 -0.0065478325 0 4417300 -0.0065478328 -0.0065478328 -8.7957945e-08 -2.3464658e-07 -2.6873443e-08 -2.3538153e-09 -0.0065478328 0 4417400 -0.0065478332 -0.0065478332 -8.338551e-08 -2.1640695e-07 -2.5171831e-08 -8.5777481e-09 -0.0065478332 0 4417500 -0.0065478335 -0.0065478335 -7.8974829e-08 -1.9878776e-07 -2.3544457e-08 -1.4592267e-08 -0.0065478335 0 4417600 -0.0065478338 -0.0065478338 -7.4719961e-08 -1.8178187e-07 -2.197465e-08 -2.0403369e-08 -0.0065478338 0 4417700 -0.0065478342 -0.0065478342 -7.0615136e-08 -1.6536858e-07 -2.0460254e-08 -2.601657e-08 -0.0065478342 0 4417800 -0.0065478345 -0.0065478345 -6.6654858e-08 -1.4952797e-07 -1.8999285e-08 -3.1437322e-08 -0.0065478345 0 4417900 -0.0065478348 -0.0065478348 -6.283384e-08 -1.3424072e-07 -1.7589818e-08 -3.6670977e-08 -0.0065478348 0 4418000 -0.0065478352 -0.0065478352 -5.9147e-08 -1.1948822e-07 -1.6230002e-08 -4.1722773e-08 -0.0065478352 0 4418100 -0.0065478355 -0.0065478355 -5.5589466e-08 -1.0525245e-07 -1.4918064e-08 -4.6597878e-08 -0.0065478355 0 4418200 -0.0065478358 -0.0065478358 -5.2156558e-08 -9.151605e-08 -1.3652296e-08 -5.1301329e-08 -0.0065478358 0 4418300 -0.0065478361 -0.0065478361 -4.8843767e-08 -7.8262188e-08 -1.2431056e-08 -5.5838058e-08 -0.0065478361 0 4418400 -0.0065478364 -0.0065478364 -4.5646784e-08 -6.5474667e-08 -1.1252766e-08 -6.021292e-08 -0.0065478364 0 4418500 -0.0065478367 -0.0065478367 -4.2561444e-08 -5.3137815e-08 -1.0115899e-08 -6.4430618e-08 -0.0065478367 0 4418600 -0.006547837 -0.006547837 -3.958375e-08 -4.123647e-08 -9.0189869e-09 -6.8495794e-08 -0.006547837 0 4418700 -0.0065478374 -0.0065478374 -3.6709873e-08 -2.9756033e-08 -7.9606456e-09 -7.2412941e-08 -0.0065478374 0 4418800 -0.0065478377 -0.0065478377 -3.3936106e-08 -1.868235e-08 -6.9394915e-09 -7.6186476e-08 -0.0065478377 0 4418900 -0.006547838 -0.006547838 -3.1258923e-08 -8.0018006e-09 -5.9542501e-09 -7.9820719e-08 -0.006547838 0 4419000 -0.0065478383 -0.0065478383 -2.8674888e-08 2.2988291e-09 -5.0036448e-09 -8.3319849e-08 -0.0065478383 0 4419100 -0.0065478385 -0.0065478385 -2.6180726e-08 1.2232255e-08 -4.0864723e-09 -8.668796e-08 -0.0065478385 0 4419200 -0.0065478388 -0.0065478388 -2.3773267e-08 2.1810804e-08 -3.2015778e-09 -8.9929029e-08 -0.0065478388 0 4419300 -0.0065478391 -0.0065478391 -2.1449485e-08 3.1046353e-08 -2.3478416e-09 -9.3046966e-08 -0.0065478391 0 4419400 -0.0065478394 -0.0065478394 -1.9206427e-08 3.9950406e-08 -1.5241652e-09 -9.6045522e-08 -0.0065478394 0 4419500 -0.0065478397 -0.0065478397 -1.7041288e-08 4.8534059e-08 -7.2951737e-10 -9.8928404e-08 -0.0065478397 0 4419600 -0.00654784 -0.00654784 -1.4951368e-08 5.6808016e-08 3.7090982e-11 -1.0169921e-07 -0.00654784 0 4419700 -0.0065478403 -0.0065478403 -1.2934032e-08 6.4782662e-08 7.766387e-10 -1.043614e-07 -0.0065478403 0 4419800 -0.0065478406 -0.0065478406 -1.0986774e-08 7.2468002e-08 1.4900533e-09 -1.0691838e-07 -0.0065478406 0 4419900 -0.0065478408 -0.0065478408 -9.1071614e-09 7.9873714e-08 2.1782404e-09 -1.0937344e-07 -0.0065478408 0 4420000 -0.0065478411 -0.0065478411 -7.2928776e-09 8.700913e-08 2.8420383e-09 -1.117298e-07 -0.0065478411 0 4420100 -0.0065478414 -0.0065478414 -5.5416661e-09 9.3883293e-08 3.4822929e-09 -1.1399058e-07 -0.0065478414 0 4420200 -0.0065478417 -0.0065478417 -3.8513568e-09 1.0050493e-07 4.0998149e-09 -1.1615881e-07 -0.0065478417 0 4420300 -0.0065478419 -0.0065478419 -2.2198581e-09 1.0688247e-07 4.695381e-09 -1.1823743e-07 -0.0065478419 0 4420400 -0.0065478422 -0.0065478422 -6.4516306e-10 1.1302407e-07 5.2697228e-09 -1.2022928e-07 -0.0065478422 0 4420500 -0.0065478425 -0.0065478425 8.7466289e-10 1.1893759e-07 5.8235671e-09 -1.2213717e-07 -0.0065478425 0 4420600 -0.0065478428 -0.0065478428 2.3415072e-09 1.2463067e-07 6.3576205e-09 -1.2396377e-07 -0.0065478428 0 4420700 -0.006547843 -0.006547843 3.7571611e-09 1.3011064e-07 6.8725385e-09 -1.2571169e-07 -0.006547843 0 4420800 -0.0065478433 -0.0065478433 5.1233498e-09 1.3538459e-07 7.3689648e-09 -1.2738351e-07 -0.0065478433 0 4420900 -0.0065478435 -0.0065478435 6.4417711e-09 1.4045944e-07 7.8475403e-09 -1.2898167e-07 -0.0065478435 0 4421000 -0.0065478438 -0.0065478438 7.7140347e-09 1.4534179e-07 8.3088519e-09 -1.3050853e-07 -0.0065478438 0 4421100 -0.0065478441 -0.0065478441 8.9416967e-09 1.5003806e-07 8.7534852e-09 -1.3196646e-07 -0.0065478441 0 4421200 -0.0065478443 -0.0065478443 1.0126254e-08 1.5455445e-07 9.1819978e-09 -1.3335768e-07 -0.0065478443 0 4421300 -0.0065478446 -0.0065478446 1.1269179e-08 1.5889697e-07 9.5949407e-09 -1.3468438e-07 -0.0065478446 0 4421400 -0.0065478448 -0.0065478448 1.2371839e-08 1.6307138e-07 9.9928173e-09 -1.3594868e-07 -0.0065478448 0 4421500 -0.0065478451 -0.0065478451 1.3435616e-08 1.6708332e-07 1.0376151e-08 -1.3715262e-07 -0.0065478451 0 4421600 -0.0065478453 -0.0065478453 1.4461795e-08 1.7093816e-07 1.0745414e-08 -1.3829819e-07 -0.0065478453 0 4421700 -0.0065478456 -0.0065478456 1.5451629e-08 1.7464115e-07 1.110108e-08 -1.3938735e-07 -0.0065478456 0 4421800 -0.0065478458 -0.0065478458 1.6406347e-08 1.7819734e-07 1.144361e-08 -1.4042191e-07 -0.0065478458 0 4421900 -0.0065478461 -0.0065478461 1.7327115e-08 1.8161163e-07 1.1773429e-08 -1.4140371e-07 -0.0065478461 0 4422000 -0.0065478463 -0.0065478463 1.821505e-08 1.8488871e-07 1.2090963e-08 -1.4233453e-07 -0.0065478463 0 4422100 -0.0065478466 -0.0065478466 1.9071261e-08 1.8803319e-07 1.2396628e-08 -1.4321603e-07 -0.0065478466 0 4422200 -0.0065478468 -0.0065478468 1.9896796e-08 1.9104946e-07 1.2690805e-08 -1.4404988e-07 -0.0065478468 0 4422300 -0.0065478471 -0.0065478471 2.0692674e-08 1.9394178e-07 1.2973894e-08 -1.4483766e-07 -0.0065478471 0 4422400 -0.0065478473 -0.0065478473 2.145987e-08 1.967143e-07 1.3246249e-08 -1.4558093e-07 -0.0065478473 0 4422500 -0.0065478476 -0.0065478476 2.2199333e-08 1.9937097e-07 1.3508223e-08 -1.4628119e-07 -0.0065478476 0 4422600 -0.0065478478 -0.0065478478 2.2911982e-08 2.0191567e-07 1.376016e-08 -1.4693988e-07 -0.0065478478 0 4422700 -0.006547848 -0.006547848 2.3598707e-08 2.0435212e-07 1.4002404e-08 -1.4755841e-07 -0.006547848 0 4422800 -0.0065478483 -0.0065478483 2.4260349e-08 2.0668392e-07 1.4235253e-08 -1.4813813e-07 -0.0065478483 0 4422900 -0.0065478485 -0.0065478485 2.4897751e-08 2.0891458e-07 1.4459043e-08 -1.4868037e-07 -0.0065478485 0 4423000 -0.0065478487 -0.0065478487 2.5511696e-08 2.1104744e-07 1.4674048e-08 -1.491864e-07 -0.0065478487 0 4423100 -0.006547849 -0.006547849 2.6102956e-08 2.1308576e-07 1.4880577e-08 -1.4965747e-07 -0.006547849 0 4423200 -0.0065478492 -0.0065478492 2.6672285e-08 2.150327e-07 1.5078897e-08 -1.5009474e-07 -0.0065478492 0 4423300 -0.0065478494 -0.0065478494 2.7220389e-08 2.1689128e-07 1.5269277e-08 -1.5049939e-07 -0.0065478494 0 4423400 -0.0065478497 -0.0065478497 2.7747965e-08 2.1866447e-07 1.5451985e-08 -1.5087256e-07 -0.0065478497 0 4423500 -0.0065478499 -0.0065478499 2.8255689e-08 2.2035511e-07 1.5627271e-08 -1.5121531e-07 -0.0065478499 0 4423600 -0.0065478501 -0.0065478501 2.874421e-08 2.2196595e-07 1.5795377e-08 -1.5152869e-07 -0.0065478501 0 4423700 -0.0065478503 -0.0065478503 2.9214149e-08 2.2349965e-07 1.5956528e-08 -1.5181373e-07 -0.0065478503 0 4423800 -0.0065478506 -0.0065478506 2.9666116e-08 2.2495878e-07 1.6110977e-08 -1.5207141e-07 -0.0065478506 0 4423900 -0.0065478508 -0.0065478508 3.0100696e-08 2.2634584e-07 1.6258918e-08 -1.5230267e-07 -0.0065478508 0 4424000 -0.006547851 -0.006547851 3.051845e-08 2.2766323e-07 1.6400582e-08 -1.5250847e-07 -0.006547851 0 4424100 -0.0065478512 -0.0065478512 3.0919937e-08 2.2891328e-07 1.6536168e-08 -1.5268963e-07 -0.0065478512 0 4424200 -0.0065478515 -0.0065478515 3.1305667e-08 2.3009823e-07 1.6665865e-08 -1.528471e-07 -0.0065478515 0 4424300 -0.0065478517 -0.0065478517 3.1676168e-08 2.3122027e-07 1.678988e-08 -1.5298165e-07 -0.0065478517 0 4424400 -0.0065478519 -0.0065478519 3.2031932e-08 2.322815e-07 1.6908399e-08 -1.530941e-07 -0.0065478519 0 4424500 -0.0065478521 -0.0065478521 3.2373431e-08 2.3328396e-07 1.7021589e-08 -1.5318526e-07 -0.0065478521 0 4424600 -0.0065478523 -0.0065478523 3.270112e-08 2.3422962e-07 1.7129632e-08 -1.5325589e-07 -0.0065478523 0 4424700 -0.0065478525 -0.0065478525 3.3015468e-08 2.3512037e-07 1.7232697e-08 -1.5330667e-07 -0.0065478525 0 4424800 -0.0065478528 -0.0065478528 3.3316889e-08 2.3595809e-07 1.7330942e-08 -1.5333836e-07 -0.0065478528 0 4424900 -0.006547853 -0.006547853 3.3605805e-08 2.3674452e-07 1.7424523e-08 -1.5335162e-07 -0.006547853 0 4425000 -0.0065478532 -0.0065478532 3.3882626e-08 2.374814e-07 1.7513609e-08 -1.5334713e-07 -0.0065478532 0 4425100 -0.0065478534 -0.0065478534 3.4147729e-08 2.381704e-07 1.7598321e-08 -1.5332553e-07 -0.0065478534 0 4425200 -0.0065478536 -0.0065478536 3.4401501e-08 2.3881312e-07 1.7678817e-08 -1.5328744e-07 -0.0065478536 0 4425300 -0.0065478538 -0.0065478538 3.4644313e-08 2.3941115e-07 1.7755238e-08 -1.5323345e-07 -0.0065478538 0 4425400 -0.006547854 -0.006547854 3.4876508e-08 2.3996597e-07 1.7827707e-08 -1.5316415e-07 -0.006547854 0 4425500 -0.0065478542 -0.0065478542 3.5098435e-08 2.4047905e-07 1.7896355e-08 -1.530801e-07 -0.0065478542 0 4425600 -0.0065478544 -0.0065478544 3.5310421e-08 2.4095181e-07 1.7961304e-08 -1.5298185e-07 -0.0065478544 0 4425700 -0.0065478546 -0.0065478546 3.5512791e-08 2.413856e-07 1.802269e-08 -1.5286992e-07 -0.0065478546 0 4425800 -0.0065478548 -0.0065478548 3.5705847e-08 2.4178174e-07 1.8080614e-08 -1.5274482e-07 -0.0065478548 0 4425900 -0.006547855 -0.006547855 3.5889897e-08 2.4214153e-07 1.8135192e-08 -1.5260704e-07 -0.006547855 0 4426000 -0.0065478552 -0.0065478552 3.606523e-08 2.4246621e-07 1.8186545e-08 -1.5245706e-07 -0.0065478552 0 4426100 -0.0065478554 -0.0065478554 3.6232121e-08 2.4275695e-07 1.8234757e-08 -1.5229535e-07 -0.0065478554 0 4426200 -0.0065478556 -0.0065478556 3.6390842e-08 2.4301492e-07 1.8279947e-08 -1.5212234e-07 -0.0065478556 0 4426300 -0.0065478558 -0.0065478558 3.6541659e-08 2.4324124e-07 1.8322207e-08 -1.5193847e-07 -0.0065478558 0 4426400 -0.006547856 -0.006547856 3.6684828e-08 2.43437e-07 1.8361637e-08 -1.5174416e-07 -0.006547856 0 4426500 -0.0065478562 -0.0065478562 3.6820584e-08 2.4360324e-07 1.8398326e-08 -1.5153981e-07 -0.0065478562 0 4426600 -0.0065478564 -0.0065478564 3.6949171e-08 2.4374097e-07 1.8432352e-08 -1.5132581e-07 -0.0065478564 0 4426700 -0.0065478566 -0.0065478566 3.7070833e-08 2.438512e-07 1.8463835e-08 -1.5110253e-07 -0.0065478566 0 4426800 -0.0065478568 -0.0065478568 3.7185777e-08 2.4393485e-07 1.849283e-08 -1.5087034e-07 -0.0065478568 0 4426900 -0.006547857 -0.006547857 3.7294219e-08 2.4399284e-07 1.8519428e-08 -1.5062961e-07 -0.006547857 0 4427000 -0.0065478572 -0.0065478572 3.739638e-08 2.4402608e-07 1.8543708e-08 -1.5038065e-07 -0.0065478572 0 4427009 -0.0065478572 -0.0065478572 3.7405275e-08 2.440279e-07 1.854578e-08 -1.5035785e-07 -0.0065478572 0 Loop time of 43.9456 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065478316697 -0.00654785721883 -0.00654785722075 Force two-norm initial, final = 4.67178e-06 1.38509e-06 Force max component initial, final = 3.93844e-06 2.89373e-07 Final line search alpha, max atom move = 1 2.89373e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.741 | 39.741 | 39.741 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0034 | 1.0034 | 1.0034 | 0.0 | 2.28 Output | 0.023778 | 0.023778 | 0.023778 | 0.0 | 0.05 Modify | 0.047423 | 0.047423 | 0.047423 | 0.0 | 0.11 Other | | 3.13 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4427009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4427009 -0.0065487485 -0.0065487485 -0.0012683822 0.00093627524 -0.00067634972 -0.0040650722 -0.0065487485 0 4427100 -0.0065487498 -0.0065487498 -5.7335064e-07 2.6446982e-06 -2.6663305e-06 -1.6984196e-06 -0.0065487498 0 4427200 -0.0065487504 -0.0065487504 -5.5064583e-07 -2.0664715e-06 -2.3588475e-07 6.5041882e-07 -0.0065487504 0 4427300 -0.0065487509 -0.0065487509 -5.3329784e-07 -2.0156163e-06 -2.1929209e-07 6.3501491e-07 -0.0065487509 0 4427400 -0.0065487514 -0.0065487514 -5.1655301e-07 -1.9561942e-06 -2.125592e-07 6.1909442e-07 -0.0065487514 0 4427500 -0.0065487519 -0.0065487519 -5.0039303e-07 -1.8985274e-06 -2.0607741e-07 6.0342575e-07 -0.0065487519 0 4427600 -0.0065487524 -0.0065487524 -4.8479448e-07 -1.8425885e-06 -1.9980997e-07 5.8801507e-07 -0.0065487524 0 4427700 -0.0065487528 -0.0065487528 -4.6973493e-07 -1.788324e-06 -1.9374875e-07 5.7286791e-07 -0.0065487528 0 4427800 -0.0065487532 -0.0065487532 -4.5519305e-07 -1.7356818e-06 -1.878861e-07 5.5798869e-07 -0.0065487532 0 4427900 -0.0065487536 -0.0065487536 -4.4114843e-07 -1.6846116e-06 -1.8221464e-07 5.433809e-07 -0.0065487536 0 4428000 -0.006548754 -0.006548754 -4.2758164e-07 -1.6350647e-06 -1.7672736e-07 5.2904712e-07 -0.006548754 0 4428100 -0.0065487544 -0.0065487544 -4.1447405e-07 -1.5869938e-06 -1.714175e-07 5.1498919e-07 -0.0065487544 0 4428200 -0.0065487548 -0.0065487548 -4.0180794e-07 -1.5403534e-06 -1.6627862e-07 5.0120817e-07 -0.0065487548 0 4428300 -0.0065487551 -0.0065487551 -3.8956633e-07 -1.495099e-06 -1.613045e-07 4.8770451e-07 -0.0065487551 0 4428400 -0.0065487554 -0.0065487554 -3.77733e-07 -1.4511878e-06 -1.5648922e-07 4.7447803e-07 -0.0065487554 0 4428500 -0.0065487558 -0.0065487558 -3.6629246e-07 -1.4085783e-06 -1.5182709e-07 4.6152801e-07 -0.0065487558 0 4428600 -0.0065487561 -0.0065487561 -3.5522988e-07 -1.3672303e-06 -1.4731265e-07 4.4885331e-07 -0.0065487561 0 4428700 -0.0065487564 -0.0065487564 -3.4453107e-07 -1.3271048e-06 -1.4294066e-07 4.3645226e-07 -0.0065487564 0 4428800 -0.0065487567 -0.0065487567 -3.3418243e-07 -1.2881641e-06 -1.3870607e-07 4.2432288e-07 -0.0065487567 0 4428900 -0.0065487569 -0.0065487569 -3.2417098e-07 -1.2503717e-06 -1.3460408e-07 4.124628e-07 -0.0065487569 0 4429000 -0.0065487572 -0.0065487572 -3.1448429e-07 -1.2136922e-06 -1.3063004e-07 4.0086934e-07 -0.0065487572 0 4429100 -0.0065487575 -0.0065487575 -3.0511039e-07 -1.1780913e-06 -1.2677948e-07 3.8953956e-07 -0.0065487575 0 4429200 -0.0065487577 -0.0065487577 -2.9603791e-07 -1.1435358e-06 -1.2304816e-07 3.7847027e-07 -0.0065487577 0 4429300 -0.006548758 -0.006548758 -2.8725587e-07 -1.1099937e-06 -1.1943194e-07 3.6765806e-07 -0.006548758 0 4429400 -0.0065487582 -0.0065487582 -2.7875379e-07 -1.0774338e-06 -1.1592688e-07 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-0.0065487665 0 4435800 -0.0065487666 -0.0065487666 -4.2044255e-08 -1.3996646e-07 -1.6458235e-08 3.0291933e-08 -0.0065487666 0 4435900 -0.0065487667 -0.0065487667 -4.0740805e-08 -1.3470728e-07 -1.5898421e-08 2.838329e-08 -0.0065487667 0 4436000 -0.0065487668 -0.0065487668 -3.947076e-08 -1.2958434e-07 -1.5352792e-08 2.6524854e-08 -0.0065487668 0 4436100 -0.0065487668 -0.0065487668 -3.8233156e-08 -1.2459382e-07 -1.4820954e-08 2.4715306e-08 -0.0065487668 0 4436200 -0.0065487669 -0.0065487669 -3.7027087e-08 -1.1973203e-07 -1.4302526e-08 2.2953291e-08 -0.0065487669 0 4436300 -0.006548767 -0.006548767 -3.585166e-08 -1.149954e-07 -1.3797136e-08 2.1237553e-08 -0.006548767 0 4436400 -0.0065487671 -0.0065487671 -3.4706005e-08 -1.1038045e-07 -1.330442e-08 1.9566857e-08 -0.0065487671 0 4436500 -0.0065487672 -0.0065487672 -3.3589297e-08 -1.0588383e-07 -1.2824036e-08 1.7939974e-08 -0.0065487672 0 4436600 -0.0065487673 -0.0065487673 -3.250071e-08 -1.0150225e-07 -1.2355632e-08 1.6355751e-08 -0.0065487673 0 4436700 -0.0065487673 -0.0065487673 -3.1439473e-08 -9.7232561e-08 -1.1898903e-08 1.4813044e-08 -0.0065487673 0 4436800 -0.0065487674 -0.0065487674 -3.0404807e-08 -9.3071661e-08 -1.1453487e-08 1.3310728e-08 -0.0065487674 0 4436900 -0.0065487675 -0.0065487675 -2.9395992e-08 -8.901659e-08 -1.1019112e-08 1.1847725e-08 -0.0065487675 0 4437000 -0.0065487676 -0.0065487676 -2.8412291e-08 -8.5064417e-08 -1.0595465e-08 1.0423009e-08 -0.0065487676 0 4437009 -0.0065487676 -0.0065487676 -2.8324969e-08 -8.4713676e-08 -1.0557853e-08 1.0296623e-08 -0.0065487676 0 Loop time of 43.8994 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654874854233 -0.00654876759385 -0.00654876759466 Force two-norm initial, final = 1.14412e-05 8.99479e-07 Force max component initial, final = 1.07507e-05 1.91442e-07 Final line search alpha, max atom move = 1 1.91442e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0557 | 1.0557 | 1.0557 | 0.0 | 2.40 Output | 0.019698 | 0.019698 | 0.019698 | 0.0 | 0.04 Modify | 0.031415 | 0.031415 | 0.031415 | 0.0 | 0.07 Other | | 2.983 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4437009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4437009 -0.0065501855 -0.0065501855 -0.0020163289 0.001538452 -0.0010818307 -0.0065056079 -0.0065501855 0 4437100 -0.0065501887 -0.0065501887 -1.0549254e-06 4.2222398e-06 -4.5014069e-06 -2.8856092e-06 -0.0065501887 0 4437200 -0.0065501901 -0.0065501901 -1.0163162e-06 -3.4984877e-06 -5.0306004e-07 9.5259899e-07 -0.0065501901 0 4437300 -0.0065501913 -0.0065501913 -9.8576876e-07 -3.4238431e-06 -4.7363615e-07 9.4017297e-07 -0.0065501913 0 4437400 -0.0065501925 -0.0065501925 -9.5631863e-07 -3.3347012e-06 -4.6042517e-07 9.2617051e-07 -0.0065501925 0 4437500 -0.0065501937 -0.0065501937 -9.2792835e-07 -3.2480431e-06 -4.4769072e-07 9.1194879e-07 -0.0065501937 0 4437600 -0.0065501948 -0.0065501948 -9.0055294e-07 -3.1638403e-06 -4.3537005e-07 8.9755148e-07 -0.0065501948 0 4437700 -0.0065501958 -0.0065501958 -8.7414957e-07 -3.0820204e-06 -4.2344739e-07 8.8301909e-07 -0.0065501958 0 4437800 -0.0065501968 -0.0065501968 -8.4867755e-07 -3.0025134e-06 -4.1190785e-07 8.6838865e-07 -0.0065501968 0 4437900 -0.0065501978 -0.0065501978 -8.2409811e-07 -2.9252512e-06 -4.0073716e-07 8.53694e-07 -0.0065501978 0 4438000 -0.0065501987 -0.0065501987 -8.0037441e-07 -2.8501676e-06 -3.8992167e-07 8.3896602e-07 -0.0065501987 0 4438100 -0.0065501995 -0.0065501995 -7.7747134e-07 -2.7771985e-06 -3.7944832e-07 8.2423282e-07 -0.0065501995 0 4438200 -0.0065502003 -0.0065502003 -7.5535546e-07 -2.7062818e-06 -3.6930462e-07 8.0952e-07 -0.0065502003 0 4438300 -0.0065502011 -0.0065502011 -7.3399495e-07 -2.637357e-06 -3.5947861e-07 7.9485075e-07 -0.0065502011 0 4438400 -0.0065502019 -0.0065502019 -7.1335943e-07 -2.5703656e-06 -3.4995879e-07 7.8024609e-07 -0.0065502019 0 4438500 -0.0065502026 -0.0065502026 -6.9342e-07 -2.5052508e-06 -3.4073421e-07 7.6572503e-07 -0.0065502026 0 4438600 -0.0065502032 -0.0065502032 -6.7414904e-07 -2.4419575e-06 -3.3179431e-07 7.5130465e-07 -0.0065502032 0 4438700 -0.0065502039 -0.0065502039 -6.5552024e-07 -2.3804321e-06 -3.2312901e-07 7.3700035e-07 -0.0065502039 0 4438800 -0.0065502045 -0.0065502045 -6.375085e-07 -2.3206227e-06 -3.1472864e-07 7.2282588e-07 -0.0065502045 0 4438900 -0.0065502051 -0.0065502051 -6.2008982e-07 -2.2624791e-06 -3.0658388e-07 7.0879355e-07 -0.0065502051 0 4439000 -0.0065502057 -0.0065502057 -6.0324132e-07 -2.2059524e-06 -2.9868584e-07 6.9491424e-07 -0.0065502057 0 4439100 -0.0065502062 -0.0065502062 -5.8694114e-07 -2.1509951e-06 -2.9102596e-07 6.8119763e-07 -0.0065502062 0 4439200 -0.0065502067 -0.0065502067 -5.7116837e-07 -2.0975613e-06 -2.8359602e-07 6.6765219e-07 -0.0065502067 0 4439300 -0.0065502072 -0.0065502072 -5.5590307e-07 -2.0456064e-06 -2.7638814e-07 6.542853e-07 -0.0065502072 0 4439400 -0.0065502077 -0.0065502077 -5.4112611e-07 -1.995087e-06 -2.6939471e-07 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3.6151162e-07 -0.0065502154 0 4442200 -0.0065502156 -0.0065502156 -2.686766e-07 -1.0225345e-06 -1.3734371e-07 3.5384842e-07 -0.0065502156 0 4442300 -0.0065502158 -0.0065502158 -2.6250293e-07 -9.9958631e-07 -1.3427634e-07 3.4635386e-07 -0.0065502158 0 4442400 -0.0065502159 -0.0065502159 -2.5649964e-07 -9.7723366e-07 -1.3129009e-07 3.3902484e-07 -0.0065502159 0 4442500 -0.0065502161 -0.0065502161 -2.5066129e-07 -9.5545965e-07 -1.2838252e-07 3.3185831e-07 -0.0065502161 0 4442600 -0.0065502162 -0.0065502162 -2.4498265e-07 -9.3424788e-07 -1.2555126e-07 3.2485119e-07 -0.0065502162 0 4442700 -0.0065502164 -0.0065502164 -2.3945869e-07 -9.135824e-07 -1.2279406e-07 3.1800039e-07 -0.0065502164 0 4442800 -0.0065502165 -0.0065502165 -2.3408452e-07 -8.9344774e-07 -1.201087e-07 3.1130286e-07 -0.0065502165 0 4442900 -0.0065502167 -0.0065502167 -2.2885547e-07 -8.738289e-07 -1.1749305e-07 3.0475554e-07 -0.0065502167 0 4443000 -0.0065502168 -0.0065502168 -2.23767e-07 -8.5471131e-07 -1.1494506e-07 2.9835538e-07 -0.0065502168 0 4443100 -0.0065502169 -0.0065502169 -2.1881473e-07 -8.3608085e-07 -1.1246272e-07 2.9209939e-07 -0.0065502169 0 4443200 -0.0065502171 -0.0065502171 -2.1399449e-07 -8.1792384e-07 -1.1004413e-07 2.8598452e-07 -0.0065502171 0 4443300 -0.0065502172 -0.0065502172 -2.0930217e-07 -8.0022695e-07 -1.0768741e-07 2.8000785e-07 -0.0065502172 0 4443400 -0.0065502173 -0.0065502173 -2.0473386e-07 -7.8297725e-07 -1.0539074e-07 2.7416642e-07 -0.0065502173 0 4443500 -0.0065502174 -0.0065502174 -2.0028577e-07 -7.6616224e-07 -1.031524e-07 2.6845733e-07 -0.0065502174 0 4443600 -0.0065502175 -0.0065502175 -1.9595425e-07 -7.4976977e-07 -1.0097069e-07 2.628777e-07 -0.0065502175 0 4443700 -0.0065502177 -0.0065502177 -1.9173576e-07 -7.3378803e-07 -9.8843959e-08 2.5742471e-07 -0.0065502177 0 4443800 -0.0065502178 -0.0065502178 -1.8762689e-07 -7.1820558e-07 -9.6770643e-08 2.5209556e-07 -0.0065502178 0 4443900 -0.0065502179 -0.0065502179 -1.8362434e-07 -7.0301129e-07 -9.4749205e-08 2.4688748e-07 -0.0065502179 0 4444000 -0.006550218 -0.006550218 -1.7972492e-07 -6.8819438e-07 -9.2778145e-08 2.4179777e-07 -0.006550218 0 4444100 -0.0065502181 -0.0065502181 -1.7592556e-07 -6.737444e-07 -9.0856035e-08 2.3682377e-07 -0.0065502181 0 4444200 -0.0065502182 -0.0065502182 -1.7222328e-07 -6.5965118e-07 -8.8981481e-08 2.3196282e-07 -0.0065502182 0 4444300 -0.0065502183 -0.0065502183 -1.686152e-07 -6.4590486e-07 -8.7153131e-08 2.2721237e-07 -0.0065502183 0 4444400 -0.0065502184 -0.0065502184 -1.6509856e-07 -6.3249586e-07 -8.5369683e-08 2.2256987e-07 -0.0065502184 0 4444500 -0.0065502185 -0.0065502185 -1.6167065e-07 -6.1941491e-07 -8.3629867e-08 2.1803282e-07 -0.0065502185 0 4444600 -0.0065502185 -0.0065502185 -1.5832889e-07 -6.0665297e-07 -8.1932463e-08 2.1359878e-07 -0.0065502185 0 4444700 -0.0065502186 -0.0065502186 -1.5507074e-07 -5.942013e-07 -8.0276258e-08 2.0926535e-07 -0.0065502186 0 4444800 -0.0065502187 -0.0065502187 -1.5189378e-07 -5.8205141e-07 -7.8660118e-08 2.0503018e-07 -0.0065502187 0 4444900 -0.0065502188 -0.0065502188 -1.4879568e-07 -5.7019504e-07 -7.7082946e-08 2.0089094e-07 -0.0065502188 0 4445000 -0.0065502189 -0.0065502189 -1.4577413e-07 -5.5862419e-07 -7.5543616e-08 1.9684541e-07 -0.0065502189 0 4445100 -0.006550219 -0.006550219 -1.4282696e-07 -5.4733108e-07 -7.4041112e-08 1.9289132e-07 -0.006550219 0 4445200 -0.006550219 -0.006550219 -1.3995201e-07 -5.3630816e-07 -7.2574403e-08 1.8902654e-07 -0.006550219 0 4445300 -0.0065502191 -0.0065502191 -1.3714723e-07 -5.2554811e-07 -7.1142508e-08 1.8524892e-07 -0.0065502191 0 4445400 -0.0065502192 -0.0065502192 -1.3441062e-07 -5.1504381e-07 -6.9744464e-08 1.815564e-07 -0.0065502192 0 4445500 -0.0065502193 -0.0065502193 -1.3174026e-07 -5.0478836e-07 -6.8379355e-08 1.7794694e-07 -0.0065502193 0 4445600 -0.0065502193 -0.0065502193 -1.2913426e-07 -4.9477505e-07 -6.704628e-08 1.7441854e-07 -0.0065502193 0 4445700 -0.0065502194 -0.0065502194 -1.2659081e-07 -4.8499735e-07 -6.5744346e-08 1.7096927e-07 -0.0065502194 0 4445800 -0.0065502195 -0.0065502195 -1.2410816e-07 -4.7544896e-07 -6.447273e-08 1.675972e-07 -0.0065502195 0 4445900 -0.0065502195 -0.0065502195 -1.2168462e-07 -4.6612374e-07 -6.3230616e-08 1.6430049e-07 -0.0065502195 0 4446000 -0.0065502196 -0.0065502196 -1.1931853e-07 -4.570157e-07 -6.201719e-08 1.6107732e-07 -0.0065502196 0 4446100 -0.0065502197 -0.0065502197 -1.1700829e-07 -4.4811908e-07 -6.0831689e-08 1.5792591e-07 -0.0065502197 0 4446200 -0.0065502197 -0.0065502197 -1.1475236e-07 -4.3942823e-07 -5.9673362e-08 1.5484452e-07 -0.0065502197 0 4446300 -0.0065502198 -0.0065502198 -1.1254924e-07 -4.309377e-07 -5.854148e-08 1.5183146e-07 -0.0065502198 0 4446400 -0.0065502199 -0.0065502199 -1.1039748e-07 -4.2264218e-07 -5.7435344e-08 1.4888507e-07 -0.0065502199 0 4446500 -0.0065502199 -0.0065502199 -1.0829569e-07 -4.1453653e-07 -5.635427e-08 1.4600374e-07 -0.0065502199 0 4446600 -0.00655022 -0.00655022 -1.0624248e-07 -4.0661573e-07 -5.5297591e-08 1.4318588e-07 -0.00655022 0 4446700 -0.00655022 -0.00655022 -1.0423654e-07 -3.9887491e-07 -5.4264654e-08 1.4042996e-07 -0.00655022 0 4446800 -0.0065502201 -0.0065502201 -1.0227658e-07 -3.9130937e-07 -5.3254849e-08 1.3773446e-07 -0.0065502201 0 4446900 -0.0065502202 -0.0065502202 -1.0036137e-07 -3.8391451e-07 -5.2267553e-08 1.3509794e-07 -0.0065502202 0 4447000 -0.0065502202 -0.0065502202 -9.84897e-08 -3.7668585e-07 -5.1302183e-08 1.3251894e-07 -0.0065502202 0 4447009 -0.0065502202 -0.0065502202 -9.8323346e-08 -3.7604328e-07 -5.1216357e-08 1.322896e-07 -0.0065502202 0 Loop time of 43.853 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655018548671 -0.00655022021659 -0.00655022021714 Force two-norm initial, final = 1.8311e-05 7.39915e-07 Force max component initial, final = 1.72035e-05 1.30018e-07 Final line search alpha, max atom move = 1 1.30018e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9777 | 0.9777 | 0.9777 | 0.0 | 2.23 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.051634 | 0.051634 | 0.051634 | 0.0 | 0.12 Other | | 3.3 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4447009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4447009 -0.0065521076 -0.0065521076 -0.0026720829 0.0020911921 -0.0014632811 -0.0086441598 -0.0065521076 0 4447100 -0.0065521135 -0.0065521135 -1.4965166e-06 6.1630534e-06 -6.3734553e-06 -4.2791478e-06 -0.0065521135 0 4447200 -0.0065521161 -0.0065521161 -1.4436346e-06 -4.4088723e-06 -8.5555899e-07 9.3352757e-07 -0.0065521161 0 4447300 -0.0065521185 -0.0065521185 -1.4008948e-06 -4.3242623e-06 -8.1197541e-07 9.3355338e-07 -0.0065521185 0 4447400 -0.0065521209 -0.0065521209 -1.3597309e-06 -4.2190833e-06 -7.9067451e-07 9.3056499e-07 -0.0065521209 0 4447500 -0.0065521231 -0.0065521231 -1.3200847e-06 -4.1167008e-06 -7.7010942e-07 9.2655603e-07 -0.0065521231 0 4447600 -0.0065521252 -0.0065521252 -1.2818895e-06 -4.0170973e-06 -7.5019178e-07 9.2162066e-07 -0.0065521252 0 4447700 -0.0065521273 -0.0065521273 -1.2450818e-06 -3.9201945e-06 -7.3089752e-07 9.1584663e-07 -0.0065521273 0 4447800 -0.0065521292 -0.0065521292 -1.2096016e-06 -3.8259162e-06 -7.1220385e-07 9.0931542e-07 -0.0065521292 0 4447900 -0.006552131 -0.006552131 -1.1753916e-06 -3.7341884e-06 -6.9408894e-07 9.0210262e-07 -0.006552131 0 4448000 -0.0065521328 -0.0065521328 -1.1423976e-06 -3.6449391e-06 -6.7653189e-07 8.9427828e-07 -0.0065521328 0 4448100 -0.0065521345 -0.0065521345 -1.1105679e-06 -3.5580985e-06 -6.5951268e-07 8.8590737e-07 -0.0065521345 0 4448200 -0.0065521361 -0.0065521361 -1.0798536e-06 -3.4735987e-06 -6.4301215e-07 8.7705004e-07 -0.0065521361 0 4448300 -0.0065521376 -0.0065521376 -1.0502078e-06 -3.3913736e-06 -6.270119e-07 8.67762e-07 -0.0065521376 0 4448400 -0.0065521391 -0.0065521391 -1.0215863e-06 -3.3113593e-06 -6.1149435e-07 8.5809478e-07 -0.0065521391 0 4448500 -0.0065521405 -0.0065521405 -9.9394664e-07 -3.2334933e-06 -5.964426e-07 8.4809602e-07 -0.0065521405 0 4448600 -0.0065521419 -0.0065521419 -9.6724869e-07 -3.1577154e-06 -5.8184044e-07 8.3780973e-07 -0.0065521419 0 4448700 -0.0065521432 -0.0065521432 -9.414541e-07 -3.0839666e-06 -5.6767233e-07 8.2727658e-07 -0.0065521432 0 4448800 -0.0065521444 -0.0065521444 -9.1652637e-07 -3.0121898e-06 -5.5392334e-07 8.1653406e-07 -0.0065521444 0 4448900 -0.0065521456 -0.0065521456 -8.9243069e-07 -2.9423296e-06 -5.4057916e-07 8.0561672e-07 -0.0065521456 0 4449000 -0.0065521467 -0.0065521467 -8.6913393e-07 -2.8743321e-06 -5.2762604e-07 7.9455638e-07 -0.0065521467 0 4449100 -0.0065521478 -0.0065521478 -8.4660444e-07 -2.8081449e-06 -5.1505074e-07 7.8338234e-07 -0.0065521478 0 4449200 -0.0065521489 -0.0065521489 -8.2481207e-07 -2.7437171e-06 -5.0284058e-07 7.7212149e-07 -0.0065521489 0 4449300 -0.0065521499 -0.0065521499 -8.0372804e-07 -2.6809993e-06 -4.9098334e-07 7.6079852e-07 -0.0065521499 0 4449400 -0.0065521508 -0.0065521508 -7.8332486e-07 -2.6199434e-06 -4.7946727e-07 7.4943609e-07 -0.0065521508 0 4449500 -0.0065521518 -0.0065521518 -7.6357634e-07 -2.5605028e-06 -4.682811e-07 7.3805491e-07 -0.0065521518 0 4449600 -0.0065521526 -0.0065521526 -7.4445742e-07 -2.5026322e-06 -4.5741399e-07 7.2667393e-07 -0.0065521526 0 4449700 -0.0065521535 -0.0065521535 -7.2594415e-07 -2.4462875e-06 -4.4685545e-07 7.1531047e-07 -0.0065521535 0 4449800 -0.0065521543 -0.0065521543 -7.080137e-07 -2.3914259e-06 -4.3659545e-07 7.0398024e-07 -0.0065521543 0 4449900 -0.0065521551 -0.0065521551 -6.9064418e-07 -2.3380059e-06 -4.2662429e-07 6.926976e-07 -0.0065521551 0 4450000 -0.0065521559 -0.0065521559 -6.7381471e-07 -2.285987e-06 -4.1693266e-07 6.8147554e-07 -0.0065521559 0 4450100 -0.0065521566 -0.0065521566 -6.5750529e-07 -2.2353301e-06 -4.0751157e-07 6.7032582e-07 -0.0065521566 0 4450200 -0.0065521573 -0.0065521573 -6.4169679e-07 -2.1859971e-06 -3.9835238e-07 6.5925906e-07 -0.0065521573 0 4450300 -0.006552158 -0.006552158 -6.2637092e-07 -2.1379508e-06 -3.8944674e-07 6.4828482e-07 -0.006552158 0 4450400 -0.0065521587 -0.0065521587 -6.1151013e-07 -2.0911554e-06 -3.8078663e-07 6.3741167e-07 -0.0065521587 0 4450500 -0.0065521593 -0.0065521593 -5.9709765e-07 -2.0455759e-06 -3.7236429e-07 6.2664728e-07 -0.0065521593 0 4450600 -0.0065521599 -0.0065521599 -5.831174e-07 -2.0011784e-06 -3.6417225e-07 6.1599848e-07 -0.0065521599 0 4450700 -0.0065521605 -0.0065521605 -5.6955398e-07 -1.9579299e-06 -3.5620331e-07 6.0547127e-07 -0.0065521605 0 4450800 -0.0065521611 -0.0065521611 -5.5639262e-07 -1.9157983e-06 -3.4845052e-07 5.9507099e-07 -0.0065521611 0 4450900 -0.0065521617 -0.0065521617 -5.4361917e-07 -1.8747526e-06 -3.4090718e-07 5.8480228e-07 -0.0065521617 0 4451000 -0.0065521622 -0.0065521622 -5.3122007e-07 -1.8347625e-06 -3.3356683e-07 5.7466914e-07 -0.0065521622 0 4451100 -0.0065521627 -0.0065521627 -5.1918227e-07 -1.7957987e-06 -3.264232e-07 5.6467507e-07 -0.0065521627 0 4451200 -0.0065521632 -0.0065521632 -5.0749329e-07 -1.7578326e-06 -3.1947026e-07 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4.7281434e-07 -0.0065521671 0 4452200 -0.0065521675 -0.0065521675 -4.0737124e-07 -1.4273257e-06 -2.5924154e-07 4.6445355e-07 -0.0065521675 0 4452300 -0.0065521678 -0.0065521678 -3.9882322e-07 -1.3986695e-06 -2.5404236e-07 4.5624223e-07 -0.0065521678 0 4452400 -0.0065521682 -0.0065521682 -3.9050742e-07 -1.3707262e-06 -2.4897564e-07 4.4817955e-07 -0.0065521682 0 4452500 -0.0065521685 -0.0065521685 -3.8241638e-07 -1.3434761e-06 -2.440375e-07 4.4026449e-07 -0.0065521685 0 4452600 -0.0065521689 -0.0065521689 -3.7454288e-07 -1.3169003e-06 -2.3922419e-07 4.324959e-07 -0.0065521689 0 4452700 -0.0065521692 -0.0065521692 -3.6688001e-07 -1.2909804e-06 -2.3453209e-07 4.2487246e-07 -0.0065521692 0 4452800 -0.0065521695 -0.0065521695 -3.594211e-07 -1.2656984e-06 -2.299577e-07 4.1739277e-07 -0.0065521695 0 4452900 -0.0065521698 -0.0065521698 -3.5215969e-07 -1.2410368e-06 -2.2549759e-07 4.100553e-07 -0.0065521698 0 4453000 -0.0065521701 -0.0065521701 -3.4508962e-07 -1.2169788e-06 -2.2114851e-07 4.0285844e-07 -0.0065521701 0 4453100 -0.0065521704 -0.0065521704 -3.3820489e-07 -1.1935079e-06 -2.1690726e-07 3.9580048e-07 -0.0065521704 0 4453200 -0.0065521707 -0.0065521707 -3.3149974e-07 -1.1706081e-06 -2.1277077e-07 3.8887966e-07 -0.0065521707 0 4453300 -0.0065521709 -0.0065521709 -3.2496863e-07 -1.148264e-06 -2.0873604e-07 3.8209415e-07 -0.0065521709 0 4453400 -0.0065521712 -0.0065521712 -3.186062e-07 -1.1264604e-06 -2.0480019e-07 3.7544203e-07 -0.0065521712 0 4453500 -0.0065521714 -0.0065521714 -3.1240727e-07 -1.1051828e-06 -2.0096042e-07 3.6892139e-07 -0.0065521714 0 4453600 -0.0065521717 -0.0065521717 -3.0636688e-07 -1.0844168e-06 -1.9721402e-07 3.6253022e-07 -0.0065521717 0 4453700 -0.0065521719 -0.0065521719 -3.0048019e-07 -1.0641487e-06 -1.9355835e-07 3.5626653e-07 -0.0065521719 0 4453800 -0.0065521722 -0.0065521722 -2.9474257e-07 -1.0443651e-06 -1.8999088e-07 3.5012827e-07 -0.0065521722 0 4453900 -0.0065521724 -0.0065521724 -2.8914953e-07 -1.0250528e-06 -1.8650914e-07 3.4411339e-07 -0.0065521724 0 4454000 -0.0065521727 -0.0065521727 -2.8369676e-07 -1.0061993e-06 -1.8311074e-07 3.382198e-07 -0.0065521727 0 4454100 -0.0065521729 -0.0065521729 -2.7838005e-07 -9.8779222e-07 -1.7979336e-07 3.3244542e-07 -0.0065521729 0 4454200 -0.0065521731 -0.0065521731 -2.731954e-07 -9.6981958e-07 -1.7655476e-07 3.2678815e-07 -0.0065521731 0 4454300 -0.0065521733 -0.0065521733 -2.6813887e-07 -9.5226974e-07 -1.7339277e-07 3.212459e-07 -0.0065521733 0 4454400 -0.0065521735 -0.0065521735 -2.6320671e-07 -9.3513145e-07 -1.7030525e-07 3.1581658e-07 -0.0065521735 0 4454500 -0.0065521737 -0.0065521737 -2.5839527e-07 -9.1839372e-07 -1.6729019e-07 3.1049809e-07 -0.0065521737 0 4454600 -0.0065521739 -0.0065521739 -2.5370105e-07 -9.0204589e-07 -1.6434559e-07 3.0528834e-07 -0.0065521739 0 4454700 -0.0065521741 -0.0065521741 -2.4912061e-07 -8.8607759e-07 -1.6146952e-07 3.0018526e-07 -0.0065521741 0 4454800 -0.0065521743 -0.0065521743 -2.446507e-07 -8.7047877e-07 -1.5866013e-07 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2.5457753e-07 -0.0065521758 0 4455800 -0.006552176 -0.006552176 -2.0537815e-07 -7.3279002e-07 -1.3386058e-07 2.5051615e-07 -0.006552176 0 4455900 -0.0065521762 -0.0065521762 -2.0193499e-07 -7.2066678e-07 -1.3167627e-07 2.465381e-07 -0.0065521762 0 4456000 -0.0065521763 -0.0065521763 -1.9857025e-07 -7.0881221e-07 -1.2954013e-07 2.4264159e-07 -0.0065521763 0 4456100 -0.0065521764 -0.0065521764 -1.9528182e-07 -6.9721937e-07 -1.2745093e-07 2.3882486e-07 -0.0065521764 0 4456200 -0.0065521766 -0.0065521766 -1.9206757e-07 -6.8588151e-07 -1.2540741e-07 2.3508621e-07 -0.0065521766 0 4456300 -0.0065521767 -0.0065521767 -1.8892551e-07 -6.7479205e-07 -1.2340839e-07 2.3142393e-07 -0.0065521767 0 4456400 -0.0065521769 -0.0065521769 -1.8585367e-07 -6.6394463e-07 -1.2145273e-07 2.2783635e-07 -0.0065521769 0 4456500 -0.006552177 -0.006552177 -1.8285016e-07 -6.5333305e-07 -1.1953929e-07 2.2432186e-07 -0.006552177 0 4456600 -0.0065521771 -0.0065521771 -1.7991314e-07 -6.4295126e-07 -1.1766699e-07 2.2087884e-07 -0.0065521771 0 4456700 -0.0065521773 -0.0065521773 -1.7704082e-07 -6.3279342e-07 -1.1583476e-07 2.1750572e-07 -0.0065521773 0 4456800 -0.0065521774 -0.0065521774 -1.7423149e-07 -6.2285382e-07 -1.1404159e-07 2.1420095e-07 -0.0065521774 0 4456900 -0.0065521775 -0.0065521775 -1.7148345e-07 -6.1312691e-07 -1.1228647e-07 2.1096303e-07 -0.0065521775 0 4457000 -0.0065521776 -0.0065521776 -1.6879508e-07 -6.036073e-07 -1.1056843e-07 2.0779047e-07 -0.0065521776 0 4457009 -0.0065521776 -0.0065521776 -1.6855601e-07 -6.0276052e-07 -1.1041559e-07 2.075081e-07 -0.0065521776 0 Loop time of 43.8925 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655210759147 -0.00655217764079 -0.006552177642 Force two-norm initial, final = 2.44072e-05 1.09877e-06 Force max component initial, final = 2.28553e-05 2.71911e-07 Final line search alpha, max atom move = 1 2.71911e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.257 | 1.257 | 1.257 | 0.0 | 2.86 Output | 0.019601 | 0.019601 | 0.019601 | 0.0 | 0.04 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.29 Other | | 2.929 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4457009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4457009 -0.0065543508 -0.0065543508 -0.003043894 0.0029328146 -0.0017697525 -0.010294744 -0.0065543508 0 4457100 -0.0065543597 -0.0065543597 -1.8332358e-06 9.3028982e-06 -8.9774621e-06 -5.8251434e-06 -0.0065543597 0 4457200 -0.0065543637 -0.0065543637 -1.7705724e-06 -4.6502412e-06 -1.3052154e-06 6.4373947e-07 -0.0065543637 0 4457300 -0.0065543675 -0.0065543675 -1.7186652e-06 -4.5730477e-06 -1.2444065e-06 6.6145849e-07 -0.0065543675 0 4457400 -0.0065543711 -0.0065543711 -1.6687069e-06 -4.4671831e-06 -1.2135556e-06 6.7461805e-07 -0.0065543711 0 4457500 -0.0065543746 -0.0065543746 -1.6206224e-06 -4.3640205e-06 -1.1837203e-06 6.8587357e-07 -0.0065543746 0 4457600 -0.006554378 -0.006554378 -1.5743277e-06 -4.2635683e-06 -1.1547827e-06 6.9536782e-07 -0.006554378 0 4457700 -0.0065543812 -0.0065543812 -1.529743e-06 -4.1657521e-06 -1.1267112e-06 7.0323417e-07 -0.0065543812 0 4457800 -0.0065543842 -0.0065543842 -1.4867927e-06 -4.0704998e-06 -1.0994754e-06 7.0959718e-07 -0.0065543842 0 4457900 -0.0065543872 -0.0065543872 -1.4454047e-06 -3.9777408e-06 -1.0730464e-06 7.1457316e-07 -0.0065543872 0 4458000 -0.00655439 -0.00655439 -1.4055108e-06 -3.887407e-06 -1.0473963e-06 7.1827069e-07 -0.00655439 0 4458100 -0.0065543927 -0.0065543927 -1.3670464e-06 -3.7994318e-06 -1.0224985e-06 7.2079111e-07 -0.0065543927 0 4458200 -0.0065543953 -0.0065543953 -1.3299497e-06 -3.7137507e-06 -9.9832735e-07 7.2222897e-07 -0.0065543953 0 4458300 -0.0065543977 -0.0065543977 -1.2941622e-06 -3.6303009e-06 -9.7485827e-07 7.2267249e-07 -0.0065543977 0 4458400 -0.0065544001 -0.0065544001 -1.2596284e-06 -3.5490215e-06 -9.5206767e-07 7.222039e-07 -0.0065544001 0 4458500 -0.0065544024 -0.0065544024 -1.2262953e-06 -3.469853e-06 -9.2993284e-07 7.208999e-07 -0.0065544024 0 4458600 -0.0065544046 -0.0065544046 -1.1941127e-06 -3.3927379e-06 -9.08432e-07 7.1883198e-07 -0.0065544046 0 4458700 -0.0065544067 -0.0065544067 -1.1630325e-06 -3.3176201e-06 -8.8754418e-07 7.1606671e-07 -0.0065544067 0 4458800 -0.0065544087 -0.0065544087 -1.1330094e-06 -3.244445e-06 -8.6724921e-07 7.1266613e-07 -0.0065544087 0 4458900 -0.0065544107 -0.0065544107 -1.1039998e-06 -3.1731597e-06 -8.4752774e-07 7.08688e-07 -0.0065544107 0 4459000 -0.0065544126 -0.0065544126 -1.0759626e-06 -3.1037127e-06 -8.283611e-07 7.0418605e-07 -0.0065544126 0 4459100 -0.0065544144 -0.0065544144 -1.0488583e-06 -3.0360538e-06 -8.0973134e-07 6.9921028e-07 -0.0065544144 0 4459200 -0.0065544161 -0.0065544161 -1.0226494e-06 -2.9701343e-06 -7.9162119e-07 6.9380723e-07 -0.0065544161 0 4459300 -0.0065544178 -0.0065544178 -9.9730027e-07 -2.9059069e-06 -7.74014e-07 6.8802006e-07 -0.0065544178 0 4459400 -0.0065544194 -0.0065544194 -9.7277676e-07 -2.8433255e-06 -7.5689377e-07 6.8188897e-07 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Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.908 | 39.908 | 39.908 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85993 | 0.85993 | 0.85993 | 0.0 | 1.96 Output | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 0.01 Modify | 0.092362 | 0.092362 | 0.092362 | 0.0 | 0.21 Other | | 3.039 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467009 -0.0065570405 -0.0065570405 -0.0035754602 0.0029470874 -0.0021311995 -0.011542268 -0.0065570405 0 4467100 -0.0065570519 -0.0065570519 -2.0597654e-06 1.1077349e-05 -1.0143344e-05 -7.1133015e-06 -0.0065570519 0 4467200 -0.0065570574 -0.0065570574 -1.9892036e-06 -4.2907801e-06 -1.8648811e-06 1.8805035e-07 -0.0065570574 0 4467300 -0.0065570626 -0.0065570626 -1.9312035e-06 -4.2284099e-06 -1.7900586e-06 2.2485813e-07 -0.0065570626 0 4467400 -0.0065570677 -0.0065570677 -1.8754223e-06 -4.1339547e-06 -1.7479609e-06 2.556488e-07 -0.0065570677 0 4467500 -0.0065570725 -0.0065570725 -1.8217678e-06 -4.0418513e-06 -1.7071626e-06 2.8371057e-07 -0.0065570725 0 4467600 -0.0065570771 -0.0065570771 -1.770143e-06 -3.9521252e-06 -1.6675315e-06 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4473100 -0.0065571898 -0.0065571898 -5.1307419e-07 -1.3264214e-06 -5.5087757e-07 3.3807644e-07 -0.0065571898 0 4473200 -0.0065571907 -0.0065571907 -5.0413939e-07 -1.3040241e-06 -5.4163036e-07 3.332363e-07 -0.0065571907 0 4473300 -0.0065571916 -0.0065571916 -4.9543017e-07 -1.282139e-06 -5.3259702e-07 3.2844548e-07 -0.0065571916 0 4473400 -0.0065571925 -0.0065571925 -4.8693949e-07 -1.2607528e-06 -5.2377181e-07 3.2370613e-07 -0.0065571925 0 4473500 -0.0065571934 -0.0065571934 -4.7866058e-07 -1.2398528e-06 -5.151492e-07 3.1902022e-07 -0.0065571934 0 4473600 -0.0065571942 -0.0065571942 -4.7058689e-07 -1.2194263e-06 -5.067238e-07 3.1438944e-07 -0.0065571942 0 4473700 -0.006557195 -0.006557195 -4.6271214e-07 -1.1994613e-06 -4.9849039e-07 3.0981528e-07 -0.006557195 0 4473800 -0.0065571958 -0.0065571958 -4.5503026e-07 -1.1799459e-06 -4.9044388e-07 3.0529904e-07 -0.0065571958 0 4473900 -0.0065571966 -0.0065571966 -4.475354e-07 -1.1608686e-06 -4.8257937e-07 3.0084182e-07 -0.0065571966 0 4474000 -0.0065571974 -0.0065571974 -4.4022191e-07 -1.1422182e-06 -4.7489204e-07 2.9644453e-07 -0.0065571974 0 4474100 -0.0065571982 -0.0065571982 -4.3308438e-07 -1.1239838e-06 -4.6737727e-07 2.9210794e-07 -0.0065571982 0 4474200 -0.006557199 -0.006557199 -4.2611753e-07 -1.1061548e-06 -4.6003051e-07 2.8783269e-07 -0.006557199 0 4474300 -0.0065571997 -0.0065571997 -4.193163e-07 -1.0887208e-06 -4.528474e-07 2.8361927e-07 -0.0065571997 0 4474400 -0.0065572004 -0.0065572004 -4.1267582e-07 -1.0716718e-06 -4.4582366e-07 2.79468e-07 -0.0065572004 0 4474500 -0.0065572012 -0.0065572012 -4.0619137e-07 -1.0549981e-06 -4.3895516e-07 2.7537914e-07 -0.0065572012 0 4474600 -0.0065572019 -0.0065572019 -3.9985838e-07 -1.0386901e-06 -4.3223787e-07 2.7135281e-07 -0.0065572019 0 4474700 -0.0065572026 -0.0065572026 -3.9367244e-07 -1.0227385e-06 -4.2566788e-07 2.6738907e-07 -0.0065572026 0 4474800 -0.0065572033 -0.0065572033 -3.8762933e-07 -1.0071345e-06 -4.1924139e-07 2.6348784e-07 -0.0065572033 0 4474900 -0.0065572039 -0.0065572039 -3.8172494e-07 -9.9186909e-07 -4.1295471e-07 2.5964899e-07 -0.0065572039 0 4475000 -0.0065572046 -0.0065572046 -3.7595527e-07 -9.7693388e-07 -4.0680425e-07 2.5587231e-07 -0.0065572046 0 4475100 -0.0065572053 -0.0065572053 -3.7031652e-07 -9.6232056e-07 -4.0078652e-07 2.5215752e-07 -0.0065572053 0 4475200 -0.0065572059 -0.0065572059 -3.6480497e-07 -9.4802104e-07 -3.9489813e-07 2.4850425e-07 -0.0065572059 0 4475300 -0.0065572066 -0.0065572066 -3.5941704e-07 -9.3402745e-07 -3.891358e-07 2.4491212e-07 -0.0065572066 0 4475400 -0.0065572072 -0.0065572072 -3.5414927e-07 -9.2033215e-07 -3.8349631e-07 2.4138063e-07 -0.0065572072 0 4475500 -0.0065572078 -0.0065572078 -3.4899831e-07 -9.069277e-07 -3.7797656e-07 2.3790933e-07 -0.0065572078 0 4475600 -0.0065572084 -0.0065572084 -3.439609e-07 -8.9380685e-07 -3.725735e-07 2.3449764e-07 -0.0065572084 0 4475700 -0.006557209 -0.006557209 -3.3903392e-07 -8.8096254e-07 -3.672842e-07 2.3114499e-07 -0.006557209 0 4475800 -0.0065572096 -0.0065572096 -3.3421433e-07 -8.6838792e-07 -3.6210581e-07 2.2785074e-07 -0.0065572096 0 4475900 -0.0065572102 -0.0065572102 -3.2949919e-07 -8.560763e-07 -3.5703553e-07 2.2461425e-07 -0.0065572102 0 4476000 -0.0065572108 -0.0065572108 -3.2488567e-07 -8.440212e-07 -3.5207067e-07 2.2143486e-07 -0.0065572108 0 4476100 -0.0065572113 -0.0065572113 -3.20371e-07 -8.3221626e-07 -3.4720858e-07 2.1831184e-07 -0.0065572113 0 4476200 -0.0065572119 -0.0065572119 -3.1595252e-07 -8.2065533e-07 -3.4244671e-07 2.1524449e-07 -0.0065572119 0 4476300 -0.0065572125 -0.0065572125 -3.1162766e-07 -8.0933244e-07 -3.3778258e-07 2.1223204e-07 -0.0065572125 0 4476400 -0.006557213 -0.006557213 -3.073939e-07 -7.9824171e-07 -3.3321376e-07 2.0927376e-07 -0.006557213 0 4476500 -0.0065572136 -0.0065572136 -3.0324885e-07 -7.8737751e-07 -3.287379e-07 2.0636887e-07 -0.0065572136 0 4476600 -0.0065572141 -0.0065572141 -2.9919012e-07 -7.7673426e-07 -3.243527e-07 2.035166e-07 -0.0065572141 0 4476700 -0.0065572146 -0.0065572146 -2.9521547e-07 -7.663066e-07 -3.2005595e-07 2.0071614e-07 -0.0065572146 0 4476800 -0.0065572151 -0.0065572151 -2.9132268e-07 -7.5608929e-07 -3.1584546e-07 1.9796671e-07 -0.0065572151 0 4476900 -0.0065572157 -0.0065572157 -2.8750962e-07 -7.4607723e-07 -3.1171914e-07 1.9526751e-07 -0.0065572157 0 4477000 -0.0065572162 -0.0065572162 -2.8377421e-07 -7.3626543e-07 -3.0767493e-07 1.9261773e-07 -0.0065572162 0 4477009 -0.0065572162 -0.0065572162 -2.8344176e-07 -7.3539203e-07 -3.0731491e-07 1.9238165e-07 -0.0065572162 0 Loop time of 43.8401 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655704046159 -0.00655721619981 -0.00655721620485 Force two-norm initial, final = 3.28802e-05 2.24497e-06 Force max component initial, final = 3.05046e-05 5.65235e-07 Final line search alpha, max atom move = 1 5.65235e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.382 | 39.382 | 39.382 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1049 | 1.1049 | 1.1049 | 0.0 | 2.52 Output | 0.003443 | 0.003443 | 0.003443 | 0.0 | 0.01 Modify | 0.047522 | 0.047522 | 0.047522 | 0.0 | 0.11 Other | | 3.303 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4477009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4477009 -0.0065600341 -0.0065600341 -0.0038825642 0.0029853005 -0.002592106 -0.012040887 -0.0065600341 0 4477100 -0.0065600471 -0.0065600471 -2.0948479e-06 1.3622689e-05 -1.1938863e-05 -7.9683699e-06 -0.0065600471 0 4477200 -0.0065600536 -0.0065600536 -2.023055e-06 -3.2843053e-06 -2.497702e-06 -2.8715784e-07 -0.0065600536 0 4477300 -0.0065600599 -0.0065600599 -1.9645362e-06 -3.249747e-06 -2.407334e-06 -2.3652755e-07 -0.0065600599 0 4477400 -0.0065600659 -0.0065600659 -1.9082904e-06 -3.1786025e-06 -2.3534069e-06 -1.928617e-07 -0.0065600659 0 4477500 -0.0065600717 -0.0065600717 -1.8542177e-06 -3.1092163e-06 -2.3010494e-06 -1.5238728e-07 -0.0065600717 0 4477600 -0.0065600773 -0.0065600773 -1.8022179e-06 -3.0416378e-06 -2.2501145e-06 -1.1490126e-07 -0.0065600773 0 4477700 -0.0065600827 -0.0065600827 -1.7521959e-06 -2.9758154e-06 -2.2005579e-06 -8.021446e-08 -0.0065600827 0 4477800 -0.0065600878 -0.0065600878 -1.7040617e-06 -2.9116988e-06 -2.1523372e-06 -4.8149122e-08 -0.0065600878 0 4477900 -0.0065600928 -0.0065600928 -1.6577297e-06 -2.8492394e-06 -2.1054114e-06 -1.8538206e-08 -0.0065600928 0 4478000 -0.0065600976 -0.0065600976 -1.6131187e-06 -2.7883902e-06 -2.0597412e-06 8.7751565e-09 -0.0065600976 0 4478100 -0.0065601022 -0.0065601022 -1.5701519e-06 -2.7291056e-06 -2.0152884e-06 3.3938353e-08 -0.0065601022 0 4478200 -0.0065601067 -0.0065601067 -1.528756e-06 -2.6713415e-06 -1.9720165e-06 5.7089833e-08 -0.0065601067 0 4478300 -0.006560111 -0.006560111 -1.4888618e-06 -2.6150552e-06 -1.9298898e-06 7.835964e-08 -0.006560111 0 4478400 -0.0065601151 -0.0065601151 -1.4504032e-06 -2.5602053e-06 -1.8888743e-06 9.7869887e-08 -0.0065601151 0 4478500 -0.0065601191 -0.0065601191 -1.4133178e-06 -2.5067516e-06 -1.8489369e-06 1.1573529e-07 -0.0065601191 0 4478600 -0.006560123 -0.006560123 -1.3775459e-06 -2.4546554e-06 -1.8100457e-06 1.3206354e-07 -0.006560123 0 4478700 -0.0065601268 -0.0065601268 -1.343031e-06 -2.4038789e-06 -1.7721699e-06 1.4695579e-07 -0.0065601268 0 4478800 -0.0065601304 -0.0065601304 -1.3097194e-06 -2.3543855e-06 -1.7352796e-06 1.6050697e-07 -0.0065601304 0 4478900 -0.0065601339 -0.0065601339 -1.2775599e-06 -2.3061398e-06 -1.6993461e-06 1.7280626e-07 -0.0065601339 0 4479000 -0.0065601373 -0.0065601373 -1.2465039e-06 -2.2591075e-06 -1.6643414e-06 1.8393731e-07 -0.0065601373 0 4479100 -0.0065601406 -0.0065601406 -1.2165051e-06 -2.2132551e-06 -1.6302387e-06 1.9397868e-07 -0.0065601406 0 4479200 -0.0065601438 -0.0065601438 -1.1875194e-06 -2.1685505e-06 -1.5970119e-06 2.0300408e-07 -0.0065601438 0 4479300 -0.0065601469 -0.0065601469 -1.1595051e-06 -2.124962e-06 -1.5646358e-06 2.1108266e-07 -0.0065601469 0 4479400 -0.00656015 -0.00656015 -1.132422e-06 -2.0824594e-06 -1.5330859e-06 2.1827935e-07 -0.00656015 0 4479500 -0.0065601529 -0.0065601529 -1.1062322e-06 -2.041013e-06 -1.5023387e-06 2.2465502e-07 -0.0065601529 0 4479600 -0.0065601557 -0.0065601557 -1.0808995e-06 -2.0005941e-06 -1.4723713e-06 2.3026679e-07 -0.0065601557 0 4479700 -0.0065601585 -0.0065601585 -1.0563894e-06 -1.9611749e-06 -1.4431615e-06 2.3516821e-07 -0.0065601585 0 4479800 -0.0065601612 -0.0065601612 -1.0326689e-06 -1.9227283e-06 -1.414688e-06 2.3940951e-07 -0.0065601612 0 4479900 -0.0065601638 -0.0065601638 -1.0097067e-06 -1.885228e-06 -1.3869298e-06 2.4303779e-07 -0.0065601638 0 4480000 -0.0065601663 -0.0065601663 -9.8747275e-07 -1.8486485e-06 -1.359867e-06 2.4609719e-07 -0.0065601663 0 4480100 -0.0065601688 -0.0065601688 -9.6593862e-07 -1.812965e-06 -1.3334799e-06 2.4862908e-07 -0.0065601688 0 4480200 -0.0065601712 -0.0065601712 -9.4507703e-07 -1.7781535e-06 -1.3077498e-06 2.5067222e-07 -0.0065601712 0 4480300 -0.0065601735 -0.0065601735 -9.24862e-07 -1.7441907e-06 -1.2826583e-06 2.5226293e-07 -0.0065601735 0 4480400 -0.0065601758 -0.0065601758 -9.0526865e-07 -1.7110537e-06 -1.2581875e-06 2.5343525e-07 -0.0065601758 0 4480500 -0.006560178 -0.006560178 -8.8627331e-07 -1.6787204e-06 -1.2343205e-06 2.5422101e-07 -0.006560178 0 4480600 -0.0065601802 -0.0065601802 -8.6785331e-07 -1.6471696e-06 -1.2110404e-06 2.5465006e-07 -0.0065601802 0 4480700 -0.0065601823 -0.0065601823 -8.49987e-07 -1.6163803e-06 -1.188331e-06 2.547503e-07 -0.0065601823 0 4480800 -0.0065601844 -0.0065601844 -8.326537e-07 -1.5863323e-06 -1.1661767e-06 2.5454786e-07 -0.0065601844 0 4480900 -0.0065601864 -0.0065601864 -8.1583362e-07 -1.5570058e-06 -1.1445622e-06 2.5406718e-07 -0.0065601864 0 4481000 -0.0065601883 -0.0065601883 -7.9950787e-07 -1.5283819e-06 -1.1234728e-06 2.533311e-07 -0.0065601883 0 4481100 -0.0065601903 -0.0065601903 -7.8365832e-07 -1.5004418e-06 -1.1028942e-06 2.5236102e-07 -0.0065601903 0 4481200 -0.0065601921 -0.0065601921 -7.6826767e-07 -1.4731676e-06 -1.0828123e-06 2.5117688e-07 -0.0065601921 0 4481300 -0.006560194 -0.006560194 -7.5331935e-07 -1.4465416e-06 -1.0632138e-06 2.4979735e-07 -0.006560194 0 4481400 -0.0065601958 -0.0065601958 -7.387975e-07 -1.4205468e-06 -1.0440855e-06 2.4823986e-07 -0.0065601958 0 4481500 -0.0065601975 -0.0065601975 -7.2468691e-07 -1.3951666e-06 -1.0254148e-06 2.4652067e-07 -0.0065601975 0 4481600 -0.0065601993 -0.0065601993 -7.1097303e-07 -1.3703848e-06 -1.0071893e-06 2.4465499e-07 -0.0065601993 0 4481700 -0.0065602009 -0.0065602009 -6.9764192e-07 -1.3461858e-06 -9.893969e-07 2.4265695e-07 -0.0065602009 0 4481800 -0.0065602026 -0.0065602026 -6.8468021e-07 -1.3225543e-06 -9.7202613e-07 2.4053978e-07 -0.0065602026 0 4481900 -0.0065602042 -0.0065602042 -6.7207511e-07 -1.2994755e-06 -9.5506566e-07 2.3831578e-07 -0.0065602042 0 4482000 -0.0065602058 -0.0065602058 -6.5981431e-07 -1.2769348e-06 -9.385045e-07 2.3599642e-07 -0.0065602058 0 4482100 -0.0065602074 -0.0065602074 -6.4788602e-07 -1.2549184e-06 -9.2233201e-07 2.3359238e-07 -0.0065602074 0 4482200 -0.0065602089 -0.0065602089 -6.3627896e-07 -1.2334126e-06 -9.0653785e-07 2.3111358e-07 -0.0065602089 0 4482300 -0.0065602104 -0.0065602104 -6.2498226e-07 -1.2124041e-06 -8.9111199e-07 2.2856927e-07 -0.0065602104 0 4482400 -0.0065602118 -0.0065602118 -6.1398552e-07 -1.1918799e-06 -8.7604465e-07 2.2596803e-07 -0.0065602118 0 4482500 -0.0065602133 -0.0065602133 -6.0327872e-07 -1.1718277e-06 -8.6132635e-07 2.2331784e-07 -0.0065602133 0 4482600 -0.0065602147 -0.0065602147 -5.9285228e-07 -1.152235e-06 -8.4694791e-07 2.2062608e-07 -0.0065602147 0 4482700 -0.0065602161 -0.0065602161 -5.8269696e-07 -1.1330901e-06 -8.3290036e-07 2.1789963e-07 -0.0065602161 0 4482800 -0.0065602175 -0.0065602175 -5.7280388e-07 -1.1143815e-06 -8.1917501e-07 2.1514484e-07 -0.0065602175 0 4482900 -0.0065602188 -0.0065602188 -5.6316455e-07 -1.0960978e-06 -8.0576342e-07 2.1236759e-07 -0.0065602188 0 4483000 -0.0065602201 -0.0065602201 -5.5377076e-07 -1.0782282e-06 -7.9265738e-07 2.0957333e-07 -0.0065602201 0 4483100 -0.0065602214 -0.0065602214 -5.4461464e-07 -1.0607621e-06 -7.7984892e-07 2.0676709e-07 -0.0065602214 0 4483200 -0.0065602227 -0.0065602227 -5.356886e-07 -1.043689e-06 -7.6733028e-07 2.0395349e-07 -0.0065602227 0 4483300 -0.0065602239 -0.0065602239 -5.2698536e-07 -1.026999e-06 -7.5509393e-07 2.0113682e-07 -0.0065602239 0 4483400 -0.0065602252 -0.0065602252 -5.184979e-07 -1.0106822e-06 -7.4313255e-07 1.9832103e-07 -0.0065602252 0 4483500 -0.0065602264 -0.0065602264 -5.1021947e-07 -9.9472911e-07 -7.3143902e-07 1.955097e-07 -0.0065602264 0 4483600 -0.0065602276 -0.0065602276 -5.0214358e-07 -9.791305e-07 -7.2000642e-07 1.9270619e-07 -0.0065602276 0 4483700 -0.0065602288 -0.0065602288 -4.9426395e-07 -9.6387735e-07 -7.0882802e-07 1.8991353e-07 -0.0065602288 0 4483800 -0.0065602299 -0.0065602299 -4.8657455e-07 -9.4896087e-07 -6.9789729e-07 1.871345e-07 -0.0065602299 0 4483900 -0.006560231 -0.006560231 -4.7906958e-07 -9.3437254e-07 -6.8720786e-07 1.8437165e-07 -0.006560231 0 4484000 -0.0065602322 -0.0065602322 -4.7174345e-07 -9.2010406e-07 -6.7675356e-07 1.8162728e-07 -0.0065602322 0 4484100 -0.0065602333 -0.0065602333 -4.6459073e-07 -9.0614734e-07 -6.6652837e-07 1.7890351e-07 -0.0065602333 0 4484200 -0.0065602344 -0.0065602344 -4.5760625e-07 -8.9249452e-07 -6.5652645e-07 1.7620222e-07 -0.0065602344 0 4484300 -0.0065602354 -0.0065602354 -4.5078498e-07 -8.7913796e-07 -6.4674212e-07 1.7352514e-07 -0.0065602354 0 4484400 -0.0065602365 -0.0065602365 -4.4412208e-07 -8.6607021e-07 -6.3716986e-07 1.7087384e-07 -0.0065602365 0 4484500 -0.0065602375 -0.0065602375 -4.3761287e-07 -8.5328402e-07 -6.2780428e-07 1.6824968e-07 -0.0065602375 0 4484600 -0.0065602386 -0.0065602386 -4.3125286e-07 -8.4077234e-07 -6.1864015e-07 1.656539e-07 -0.0065602386 0 4484700 -0.0065602396 -0.0065602396 -4.2503769e-07 -8.2852831e-07 -6.096724e-07 1.6308763e-07 -0.0065602396 0 4484800 -0.0065602406 -0.0065602406 -4.1896317e-07 -8.1654525e-07 -6.0089608e-07 1.6055181e-07 -0.0065602406 0 4484900 -0.0065602416 -0.0065602416 -4.1302525e-07 -8.0481667e-07 -5.9230638e-07 1.5804729e-07 -0.0065602416 0 4485000 -0.0065602426 -0.0065602426 -4.0722001e-07 -7.9333624e-07 -5.8389861e-07 1.5557483e-07 -0.0065602426 0 4485100 -0.0065602435 -0.0065602435 -4.0154366e-07 -7.8209779e-07 -5.7566823e-07 1.5313505e-07 -0.0065602435 0 4485200 -0.0065602445 -0.0065602445 -3.9599255e-07 -7.7109534e-07 -5.6761079e-07 1.5072849e-07 -0.0065602445 0 4485300 -0.0065602454 -0.0065602454 -3.9056316e-07 -7.6032306e-07 -5.5972202e-07 1.4835561e-07 -0.0065602454 0 4485400 -0.0065602463 -0.0065602463 -3.8525207e-07 -7.4977526e-07 -5.5199771e-07 1.4601675e-07 -0.0065602463 0 4485500 -0.0065602472 -0.0065602472 -3.8005599e-07 -7.3944643e-07 -5.4443378e-07 1.4371224e-07 -0.0065602472 0 4485600 -0.0065602482 -0.0065602482 -3.7497171e-07 -7.2933117e-07 -5.3702625e-07 1.4144228e-07 -0.0065602482 0 4485700 -0.006560249 -0.006560249 -3.6999617e-07 -7.1942424e-07 -5.2977128e-07 1.3920702e-07 -0.006560249 0 4485800 -0.0065602499 -0.0065602499 -3.6512637e-07 -7.0972056e-07 -5.2266511e-07 1.3700656e-07 -0.0065602499 0 4485900 -0.0065602508 -0.0065602508 -3.6035942e-07 -7.0021515e-07 -5.1570406e-07 1.3484094e-07 -0.0065602508 0 4486000 -0.0065602517 -0.0065602517 -3.5569255e-07 -6.9090319e-07 -5.088846e-07 1.3271013e-07 -0.0065602517 0 4486100 -0.0065602525 -0.0065602525 -3.5112305e-07 -6.8177997e-07 -5.0220327e-07 1.306141e-07 -0.0065602525 0 4486200 -0.0065602534 -0.0065602534 -3.4664828e-07 -6.728409e-07 -4.9565667e-07 1.2855273e-07 -0.0065602534 0 4486300 -0.0065602542 -0.0065602542 -3.4226574e-07 -6.6408155e-07 -4.8924155e-07 1.2652588e-07 -0.0065602542 0 4486400 -0.006560255 -0.006560255 -3.3797295e-07 -6.5549752e-07 -4.829547e-07 1.2453336e-07 -0.006560255 0 4486500 -0.0065602558 -0.0065602558 -3.3376756e-07 -6.4708463e-07 -4.7679303e-07 1.2257499e-07 -0.0065602558 0 4486600 -0.0065602566 -0.0065602566 -3.2964725e-07 -6.3883876e-07 -4.707535e-07 1.206505e-07 -0.0065602566 0 4486700 -0.0065602574 -0.0065602574 -3.256098e-07 -6.3075588e-07 -4.6483316e-07 1.1875964e-07 -0.0065602574 0 4486800 -0.0065602582 -0.0065602582 -3.2165305e-07 -6.228321e-07 -4.5902916e-07 1.1690211e-07 -0.0065602582 0 4486900 -0.006560259 -0.006560259 -3.1777491e-07 -6.1506361e-07 -4.533387e-07 1.1507758e-07 -0.006560259 0 4487000 -0.0065602598 -0.0065602598 -3.1397335e-07 -6.0744671e-07 -4.4775907e-07 1.1328574e-07 -0.0065602598 0 4487009 -0.0065602598 -0.0065602598 -3.136349e-07 -6.0676851e-07 -4.4726226e-07 1.1312607e-07 -0.0065602598 0 Loop time of 43.899 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656003410137 -0.00656025981147 -0.00656025981911 Force two-norm initial, final = 3.44989e-05 2.76505e-06 Force max component initial, final = 3.18136e-05 6.78854e-07 Final line search alpha, max atom move = 1 6.78854e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90077 | 0.90077 | 0.90077 | 0.0 | 2.05 Output | 0.023818 | 0.023818 | 0.023818 | 0.0 | 0.05 Modify | 0.047553 | 0.047553 | 0.047553 | 0.0 | 0.11 Other | | 3.51 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4487009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4487009 -0.0065627572 -0.0065627572 -0.0033640136 0.0037737466 -0.0025610737 -0.011304714 -0.0065627572 0 4487100 -0.0065627699 -0.0065627699 -1.8550717e-06 1.7147119e-05 -1.4409e-05 -8.3033342e-06 -0.0065627699 0 4487200 -0.0065627764 -0.0065627764 -1.7924907e-06 -1.7453576e-06 -3.0286587e-06 -6.0345597e-07 -0.0065627764 0 4487300 -0.0065627826 -0.0065627826 -1.7418241e-06 -1.749747e-06 -2.9241892e-06 -5.5153604e-07 -0.0065627826 0 4487400 -0.0065627886 -0.0065627886 -1.6931391e-06 -1.7112394e-06 -2.8614328e-06 -5.0674502e-07 -0.0065627886 0 4487500 -0.0065627944 -0.0065627944 -1.6463445e-06 -1.6736957e-06 -2.8004244e-06 -4.649132e-07 -0.0065627944 0 4487600 -0.0065628 -0.0065628 -1.6013525e-06 -1.6371984e-06 -2.7410017e-06 -4.2585758e-07 -0.0065628 0 4487700 -0.0065628054 -0.0065628054 -1.5580802e-06 -1.6017134e-06 -2.6831184e-06 -3.8940871e-07 -0.0065628054 0 4487800 -0.0065628106 -0.0065628106 -1.5164484e-06 -1.5672078e-06 -2.6267303e-06 -3.5540718e-07 -0.0065628106 0 4487900 -0.0065628157 -0.0065628157 -1.4763825e-06 -1.5336501e-06 -2.5717943e-06 -3.2370304e-07 -0.0065628157 0 4488000 -0.0065628205 -0.0065628205 -1.4378114e-06 -1.5010098e-06 -2.518269e-06 -2.9415526e-07 -0.0065628205 0 4488100 -0.0065628252 -0.0065628252 -1.4006677e-06 -1.4692577e-06 -2.4661143e-06 -2.6663119e-07 -0.0065628252 0 4488200 -0.0065628298 -0.0065628298 -1.3648876e-06 -1.4383655e-06 -2.4152913e-06 -2.4100603e-07 -0.0065628298 0 4488300 -0.0065628342 -0.0065628342 -1.3304104e-06 -1.4083063e-06 -2.3657623e-06 -2.1716245e-07 -0.0065628342 0 4488400 -0.0065628385 -0.0065628385 -1.2971783e-06 -1.3790539e-06 -2.3174909e-06 -1.9499007e-07 -0.0065628385 0 4488500 -0.0065628426 -0.0065628426 -1.2651367e-06 -1.3505832e-06 -2.2704418e-06 -1.7438509e-07 -0.0065628426 0 4488600 -0.0065628466 -0.0065628466 -1.2342335e-06 -1.32287e-06 -2.2245808e-06 -1.5524987e-07 -0.0065628466 0 4488700 -0.0065628505 -0.0065628505 -1.2044194e-06 -1.2958909e-06 -2.1798747e-06 -1.3749267e-07 -0.0065628505 0 4488800 -0.0065628543 -0.0065628543 -1.1756473e-06 -1.2696234e-06 -2.1362914e-06 -1.210271e-07 -0.0065628543 0 4488900 -0.006562858 -0.006562858 -1.1478726e-06 -1.2440459e-06 -2.0937998e-06 -1.0577204e-07 -0.006562858 0 4489000 -0.0065628616 -0.0065628616 -1.1210527e-06 -1.2191373e-06 -2.0523697e-06 -9.1651167e-08 -0.0065628616 0 4489100 -0.006562865 -0.006562865 -1.0951474e-06 -1.1948776e-06 -2.0119718e-06 -7.8592721e-08 -0.006562865 0 4489200 -0.0065628684 -0.0065628684 -1.0701181e-06 -1.1712472e-06 -1.9725778e-06 -6.6529256e-08 -0.0065628684 0 4489300 -0.0065628717 -0.0065628717 -1.0459283e-06 -1.1482274e-06 -1.9341601e-06 -5.5397376e-08 -0.0065628717 0 4489400 -0.0065628749 -0.0065628749 -1.0225431e-06 -1.1257999e-06 -1.896692e-06 -4.5137472e-08 -0.0065628749 0 4489500 -0.006562878 -0.006562878 -9.9992944e-07 -1.1039472e-06 -1.8601476e-06 -3.5693528e-08 -0.006562878 0 4489600 -0.006562881 -0.006562881 -9.7805566e-07 -1.0826523e-06 -1.8245018e-06 -2.7012894e-08 -0.006562881 0 4489700 -0.006562884 -0.006562884 -9.568917e-07 -1.061899e-06 -1.78973e-06 -1.9046102e-08 -0.006562884 0 4489800 -0.0065628868 -0.0065628868 -9.3640889e-07 -1.0416713e-06 -1.7558087e-06 -1.1746654e-08 -0.0065628868 0 4489900 -0.0065628896 -0.0065628896 -9.165799e-07 -1.021954e-06 -1.7227149e-06 -5.0708609e-09 -0.0065628896 0 4490000 -0.0065628924 -0.0065628924 -8.973787e-07 -1.0027322e-06 -1.6904262e-06 1.022288e-09 -0.0065628924 0 4490100 -0.006562895 -0.006562895 -8.7878043e-07 -9.8399176e-07 -1.6589209e-06 6.5713602e-09 -0.006562895 0 4490200 -0.0065628977 -0.0065628977 -8.6076139e-07 -9.657187e-07 -1.628178e-06 1.1612567e-08 -0.0065628977 0 4490300 -0.0065629002 -0.0065629002 -8.4329899e-07 -9.4789971e-07 -1.5981771e-06 1.617988e-08 -0.0065629002 0 4490400 -0.0065629027 -0.0065629027 -8.2637164e-07 -9.3052179e-07 -1.5688984e-06 2.0305256e-08 -0.0065629027 0 4490500 -0.0065629051 -0.0065629051 -8.0995873e-07 -9.1357243e-07 -1.5403224e-06 2.4018669e-08 -0.0065629051 0 4490600 -0.0065629075 -0.0065629075 -7.940406e-07 -8.9703949e-07 -1.5124306e-06 2.7348256e-08 -0.0065629075 0 4490700 -0.0065629099 -0.0065629099 -7.7859847e-07 -8.8091122e-07 -1.4852046e-06 3.0320457e-08 -0.0065629099 0 4490800 -0.0065629121 -0.0065629121 -7.6361438e-07 -8.6517625e-07 -1.4586269e-06 3.2960021e-08 -0.0065629121 0 4490900 -0.0065629144 -0.0065629144 -7.4907118e-07 -8.4982354e-07 -1.4326803e-06 3.5290243e-08 -0.0065629144 0 4491000 -0.0065629166 -0.0065629166 -7.3495249e-07 -8.3484244e-07 -1.407348e-06 3.7332934e-08 -0.0065629166 0 4491100 -0.0065629187 -0.0065629187 -7.212426e-07 -8.202226e-07 -1.3826138e-06 3.9108575e-08 -0.0065629187 0 4491200 -0.0065629208 -0.0065629208 -7.0792655e-07 -8.05954e-07 -1.358462e-06 4.0636341e-08 -0.0065629208 0 4491300 -0.0065629229 -0.0065629229 -6.9498996e-07 -7.9202693e-07 -1.3348772e-06 4.1934282e-08 -0.0065629229 0 4491400 -0.0065629249 -0.0065629249 -6.8241915e-07 -7.7843199e-07 -1.3118447e-06 4.3019219e-08 -0.0065629249 0 4491500 -0.0065629269 -0.0065629269 -6.7020094e-07 -7.6516005e-07 -1.2893498e-06 4.3907e-08 -0.0065629269 0 4491600 -0.0065629288 -0.0065629288 -6.5832278e-07 -7.5220229e-07 -1.2673785e-06 4.4612451e-08 -0.0065629288 0 4491700 -0.0065629307 -0.0065629307 -6.467726e-07 -7.3955008e-07 -1.2459172e-06 4.5149445e-08 -0.0065629307 0 4491800 -0.0065629326 -0.0065629326 -6.3553888e-07 -7.2719517e-07 -1.2249525e-06 4.5530979e-08 -0.0065629326 0 4491900 -0.0065629345 -0.0065629345 -6.2461056e-07 -7.1512945e-07 -1.2044715e-06 4.5769239e-08 -0.0065629345 0 4492000 -0.0065629363 -0.0065629363 -6.1397703e-07 -7.0334512e-07 -1.1844616e-06 4.5875625e-08 -0.0065629363 0 4492100 -0.0065629381 -0.0065629381 -6.0362815e-07 -6.9183458e-07 -1.1649106e-06 4.5860789e-08 -0.0065629381 0 4492200 -0.0065629398 -0.0065629398 -5.9355416e-07 -6.8059048e-07 -1.1458067e-06 4.5734729e-08 -0.0065629398 0 4492300 -0.0065629415 -0.0065629415 -5.8374572e-07 -6.6960566e-07 -1.1271383e-06 4.5506761e-08 -0.0065629415 0 4492400 -0.0065629432 -0.0065629432 -5.7419387e-07 -6.588732e-07 -1.108894e-06 4.5185615e-08 -0.0065629432 0 4492500 -0.0065629449 -0.0065629449 -5.6489e-07 -6.4838637e-07 -1.0910631e-06 4.4779446e-08 -0.0065629449 0 4492600 -0.0065629465 -0.0065629465 -5.5582586e-07 -6.3813864e-07 -1.0736348e-06 4.4295858e-08 -0.0065629465 0 4492700 -0.0065629482 -0.0065629482 -5.4699351e-07 -6.2812366e-07 -1.0565988e-06 4.3741968e-08 -0.0065629482 0 4492800 -0.0065629497 -0.0065629497 -5.3838534e-07 -6.1833531e-07 -1.0399451e-06 4.3124418e-08 -0.0065629497 0 4492900 -0.0065629513 -0.0065629513 -5.2999401e-07 -6.0876756e-07 -1.0236639e-06 4.244941e-08 -0.0065629513 0 4493000 -0.0065629529 -0.0065629529 -5.2181252e-07 -5.9941466e-07 -1.0077456e-06 4.1722688e-08 -0.0065629529 0 4493100 -0.0065629544 -0.0065629544 -5.138341e-07 -5.9027095e-07 -9.9218101e-07 4.0949671e-08 -0.0065629544 0 4493200 -0.0065629559 -0.0065629559 -5.0605224e-07 -5.8133096e-07 -9.7696111e-07 4.013535e-08 -0.0065629559 0 4493300 -0.0065629574 -0.0065629574 -4.9846071e-07 -5.7258938e-07 -9.6207714e-07 3.9284396e-08 -0.0065629574 0 4493400 -0.0065629588 -0.0065629588 -4.9105349e-07 -5.6404106e-07 -9.4752059e-07 3.8401173e-08 -0.0065629588 0 4493500 -0.0065629603 -0.0065629603 -4.838248e-07 -5.5568095e-07 -9.3328313e-07 3.7489693e-08 -0.0065629603 0 4493600 -0.0065629617 -0.0065629617 -4.7676907e-07 -5.4750422e-07 -9.1935672e-07 3.6553719e-08 -0.0065629617 0 4493700 -0.0065629631 -0.0065629631 -4.6988096e-07 -5.3950612e-07 -9.057335e-07 3.5596751e-08 -0.0065629631 0 4493800 -0.0065629645 -0.0065629645 -4.6315529e-07 -5.3168203e-07 -8.9240582e-07 3.4621993e-08 -0.0065629645 0 4493900 -0.0065629658 -0.0065629658 -4.5658711e-07 -5.2402752e-07 -8.7936627e-07 3.3632465e-08 -0.0065629658 0 4494000 -0.0065629672 -0.0065629672 -4.5017162e-07 -5.1653822e-07 -8.6660759e-07 3.2630945e-08 -0.0065629672 0 4494100 -0.0065629685 -0.0065629685 -4.4390422e-07 -5.092099e-07 -8.5412275e-07 3.1619999e-08 -0.0065629685 0 4494200 -0.0065629698 -0.0065629698 -4.3778048e-07 -5.0203849e-07 -8.4190492e-07 3.0601988e-08 -0.0065629698 0 4494300 -0.0065629711 -0.0065629711 -4.3179609e-07 -4.9501999e-07 -8.2994741e-07 2.9579126e-08 -0.0065629711 0 4494400 -0.0065629724 -0.0065629724 -4.2594694e-07 -4.8815052e-07 -8.1824373e-07 2.8553424e-08 -0.0065629724 0 4494500 -0.0065629736 -0.0065629736 -4.2022904e-07 -4.814263e-07 -8.0678758e-07 2.7526753e-08 -0.0065629736 0 4494600 -0.0065629749 -0.0065629749 -4.1463857e-07 -4.7484368e-07 -7.9557282e-07 2.6500808e-08 -0.0065629749 0 4494700 -0.0065629761 -0.0065629761 -4.0917178e-07 -4.683991e-07 -7.8459344e-07 2.5477191e-08 -0.0065629761 0 4494800 -0.0065629773 -0.0065629773 -4.0382514e-07 -4.6208909e-07 -7.7384365e-07 2.4457328e-08 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-0.0065629877 0 4495800 -0.0065629888 -0.0065629888 -3.5626193e-07 -4.0569336e-07 -6.7779715e-07 1.4704732e-08 -0.0065629888 0 4495900 -0.0065629899 -0.0065629899 -3.5203293e-07 -4.0066048e-07 -6.6922989e-07 1.3791569e-08 -0.0065629899 0 4496000 -0.006562991 -0.006562991 -3.4788956e-07 -3.957273e-07 -6.6083328e-07 1.2891901e-08 -0.006562991 0 4496100 -0.006562992 -0.006562992 -3.4382953e-07 -3.9089143e-07 -6.5260324e-07 1.2006084e-08 -0.006562992 0 4496200 -0.0065629931 -0.0065629931 -3.398506e-07 -3.861505e-07 -6.4453575e-07 1.1134434e-08 -0.0065629931 0 4496300 -0.0065629941 -0.0065629941 -3.3595064e-07 -3.8150221e-07 -6.3662692e-07 1.0277193e-08 -0.0065629941 0 4496400 -0.0065629951 -0.0065629951 -3.3212757e-07 -3.7694436e-07 -6.2887295e-07 9.4345919e-09 -0.0065629951 0 4496500 -0.0065629961 -0.0065629961 -3.2837937e-07 -3.7247476e-07 -6.2127016e-07 8.6068068e-09 -0.0065629961 0 4496600 -0.0065629972 -0.0065629972 -3.2470408e-07 -3.6809129e-07 -6.1381493e-07 7.7939894e-09 -0.0065629972 0 4496700 -0.0065629981 -0.0065629981 -3.2109982e-07 -3.6379191e-07 -6.0650378e-07 6.9962274e-09 -0.0065629981 0 4496800 -0.0065629991 -0.0065629991 -3.1756476e-07 -3.5957462e-07 -5.9933328e-07 6.2136142e-09 -0.0065629991 0 4496900 -0.0065630001 -0.0065630001 -3.1409713e-07 -3.5543747e-07 -5.9230012e-07 5.4461919e-09 -0.0065630001 0 4497000 -0.0065630011 -0.0065630011 -3.106952e-07 -3.5137855e-07 -5.8540104e-07 4.6939949e-09 -0.0065630011 0 4497009 -0.0065630012 -0.0065630012 -3.103922e-07 -3.5101703e-07 -5.8478659e-07 4.6270344e-09 -0.0065630012 0 Loop time of 43.8521 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656275722949 -0.00656300116629 -0.00656300117595 Force two-norm initial, final = 3.32378e-05 3.1071e-06 Force max component initial, final = 2.98597e-05 7.40448e-07 Final line search alpha, max atom move = 1 7.40448e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2476 | 1.2476 | 1.2476 | 0.0 | 2.84 Output | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.05 Modify | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.12 Other | | 2.955 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4497009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4497009 -0.0065652179 -0.0065652179 -0.0029502427 0.0032948315 -0.0026047709 -0.0095407888 -0.0065652179 0 4497100 -0.0065652278 -0.0065652278 -1.4364087e-06 1.7201984e-05 -1.4281395e-05 -7.2298152e-06 -0.0065652278 0 4497200 -0.0065652331 -0.0065652331 -1.3870763e-06 -2.3850398e-07 -3.2881562e-06 -6.3456881e-07 -0.0065652331 0 4497300 -0.0065652383 -0.0065652383 -1.3495687e-06 -2.7198405e-07 -3.1828972e-06 -5.9382493e-07 -0.0065652383 0 4497400 -0.0065652434 -0.0065652434 -1.3135303e-06 -2.6459811e-07 -3.1167558e-06 -5.5923711e-07 -0.0065652434 0 4497500 -0.0065652482 -0.0065652482 -1.2788867e-06 -2.5742529e-07 -3.0523973e-06 -5.2683747e-07 -0.0065652482 0 4497600 -0.0065652529 -0.0065652529 -1.2455728e-06 -2.5055929e-07 -2.9896688e-06 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-0.0065654049 -0.0065654049 -3.9098156e-07 -8.6332713e-08 -1.0022548e-06 -8.4357174e-08 -0.0065654049 0 4504000 -0.0065654063 -0.0065654063 -3.8606416e-07 -8.542738e-08 -9.8844353e-07 -8.4321571e-08 -0.0065654063 0 4504100 -0.0065654076 -0.0065654076 -3.8125599e-07 -8.4541118e-08 -9.7492426e-07 -8.4302585e-08 -0.0065654076 0 4504200 -0.006565409 -0.006565409 -3.7655381e-07 -8.3673337e-08 -9.6168975e-07 -8.4298354e-08 -0.006565409 0 4504300 -0.0065654103 -0.0065654103 -3.7195449e-07 -8.2823453e-08 -9.4873293e-07 -8.4307081e-08 -0.0065654103 0 4504400 -0.0065654116 -0.0065654116 -3.6745501e-07 -8.1990911e-08 -9.3604696e-07 -8.4327153e-08 -0.0065654116 0 4504500 -0.0065654129 -0.0065654129 -3.6305246e-07 -8.1175172e-08 -9.2362513e-07 -8.4357078e-08 -0.0065654129 0 4504600 -0.0065654142 -0.0065654142 -3.5874402e-07 -8.0375716e-08 -9.1146093e-07 -8.4395419e-08 -0.0065654142 0 4504700 -0.0065654155 -0.0065654155 -3.54527e-07 -7.9592057e-08 -8.9954804e-07 -8.4440901e-08 -0.0065654155 0 4504800 -0.0065654168 -0.0065654168 -3.5039877e-07 -7.8823723e-08 -8.8788028e-07 -8.4492315e-08 -0.0065654168 0 4504900 -0.006565418 -0.006565418 -3.4635682e-07 -7.8070259e-08 -8.7645164e-07 -8.4548558e-08 -0.006565418 0 4505000 -0.0065654193 -0.0065654193 -3.4239871e-07 -7.7331216e-08 -8.6525629e-07 -8.4608617e-08 -0.0065654193 0 4505100 -0.0065654205 -0.0065654205 -3.3852208e-07 -7.6606185e-08 -8.5428853e-07 -8.4671534e-08 -0.0065654205 0 4505200 -0.0065654217 -0.0065654217 -3.3472467e-07 -7.5894758e-08 -8.4354281e-07 -8.473646e-08 -0.0065654217 0 4505300 -0.0065654229 -0.0065654229 -3.3100428e-07 -7.5196536e-08 -8.3301373e-07 -8.4802583e-08 -0.0065654229 0 4505400 -0.0065654241 -0.0065654241 -3.273588e-07 -7.451116e-08 -8.2269604e-07 -8.4869197e-08 -0.0065654241 0 4505500 -0.0065654253 -0.0065654253 -3.2378616e-07 -7.3838252e-08 -8.1258462e-07 -8.4935608e-08 -0.0065654253 0 4505600 -0.0065654265 -0.0065654265 -3.202844e-07 -7.3177481e-08 -8.0267451e-07 -8.5001219e-08 -0.0065654265 0 4505700 -0.0065654276 -0.0065654276 -3.1685161e-07 -7.2528499e-08 -7.9296083e-07 -8.5065492e-08 -0.0065654276 0 4505800 -0.0065654288 -0.0065654288 -3.1348591e-07 -7.1890983e-08 -7.8343886e-07 -8.5127881e-08 -0.0065654288 0 4505900 -0.0065654299 -0.0065654299 -3.1018552e-07 -7.1264631e-08 -7.7410398e-07 -8.518796e-08 -0.0065654299 0 4506000 -0.0065654311 -0.0065654311 -3.0694873e-07 -7.0649134e-08 -7.6495175e-07 -8.52453e-08 -0.0065654311 0 4506100 -0.0065654322 -0.0065654322 -3.0377383e-07 -7.0044211e-08 -7.5597777e-07 -8.5299516e-08 -0.0065654322 0 4506200 -0.0065654333 -0.0065654333 -3.0065922e-07 -6.9449577e-08 -7.4717781e-07 -8.5350282e-08 -0.0065654333 0 4506300 -0.0065654344 -0.0065654344 -2.9760332e-07 -6.8864954e-08 -7.3854772e-07 -8.5397303e-08 -0.0065654344 0 4506400 -0.0065654355 -0.0065654355 -2.9460461e-07 -6.8290096e-08 -7.3008345e-07 -8.544029e-08 -0.0065654355 0 4506500 -0.0065654366 -0.0065654366 -2.9166164e-07 -6.7724755e-08 -7.2178111e-07 -8.5479037e-08 -0.0065654366 0 4506600 -0.0065654377 -0.0065654377 -2.8877294e-07 -6.7168678e-08 -7.1363685e-07 -8.5513292e-08 -0.0065654377 0 4506700 -0.0065654387 -0.0065654387 -2.8593716e-07 -6.662163e-08 -7.0564694e-07 -8.5542901e-08 -0.0065654387 0 4506800 -0.0065654398 -0.0065654398 -2.8315295e-07 -6.6083387e-08 -6.9780776e-07 -8.5567698e-08 -0.0065654398 0 4506900 -0.0065654408 -0.0065654408 -2.8041902e-07 -6.5553739e-08 -6.9011578e-07 -8.5587546e-08 -0.0065654408 0 4507000 -0.0065654419 -0.0065654419 -2.7773411e-07 -6.5032467e-08 -6.8256753e-07 -8.5602317e-08 -0.0065654419 0 4507009 -0.006565442 -0.006565442 -2.7749483e-07 -6.4985958e-08 -6.8189513e-07 -8.5603395e-08 -0.006565442 0 Loop time of 43.9374 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656521785264 -0.00656544197026 -0.00656544198064 Force two-norm initial, final = 2.85306e-05 3.223e-06 Force max component initial, final = 2.5194e-05 7.39636e-07 Final line search alpha, max atom move = 1 7.39636e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.793 | 39.793 | 39.793 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0191 | 1.0191 | 1.0191 | 0.0 | 2.32 Output | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.05 Modify | 0.051666 | 0.051666 | 0.051666 | 0.0 | 0.12 Other | | 3.049 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4507009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4507009 -0.0065669058 -0.0065669058 -0.0019069809 0.0030030238 -0.002468898 -0.0062550686 -0.0065669058 0 4507100 -0.0065669114 -0.0065669114 -8.7356781e-07 1.607101e-05 -1.3788672e-05 -4.9030415e-06 -0.0065669114 0 4507200 -0.0065669147 -0.0065669147 -8.4344205e-07 6.9637743e-07 -2.8704584e-06 -3.5624519e-07 -0.0065669147 0 4507300 -0.0065669178 -0.0065669178 -8.2342761e-07 6.4614262e-07 -2.7788138e-06 -3.3761159e-07 -0.0065669178 0 4507400 -0.0065669209 -0.0065669209 -8.0416781e-07 6.3380899e-07 -2.7231761e-06 -3.2313635e-07 -0.0065669209 0 4507500 -0.0065669239 -0.0065669239 -7.8561737e-07 6.2180309e-07 -2.6690377e-06 -3.0961746e-07 -0.0065669239 0 4507600 -0.0065669268 -0.0065669268 -7.6774401e-07 6.1002268e-07 -2.6162637e-06 -2.9699103e-07 -0.0065669268 0 4507700 -0.0065669297 -0.0065669297 -7.5051712e-07 5.9846601e-07 -2.5648165e-06 -2.8520091e-07 -0.0065669297 0 4507800 -0.0065669324 -0.0065669324 -7.3390769e-07 5.8713139e-07 -2.5146601e-06 -2.7419439e-07 -0.0065669324 0 4507900 -0.0065669351 -0.0065669351 -7.1788816e-07 5.7601691e-07 -2.4657595e-06 -2.6392192e-07 -0.0065669351 0 4508000 -0.0065669378 -0.0065669378 -7.0243239e-07 5.6512049e-07 -2.4180806e-06 -2.5433705e-07 -0.0065669378 0 4508100 -0.0065669404 -0.0065669404 -6.8751555e-07 5.5443989e-07 -2.3715904e-06 -2.4539611e-07 -0.0065669404 0 4508200 -0.0065669429 -0.0065669429 -6.7311408e-07 5.4397267e-07 -2.3262568e-06 -2.3705814e-07 -0.0065669429 0 4508300 -0.0065669454 -0.0065669454 -6.5920559e-07 5.3371633e-07 -2.2820484e-06 -2.2928466e-07 -0.0065669454 0 4508400 -0.0065669478 -0.0065669478 -6.457688e-07 5.2366821e-07 -2.2389351e-06 -2.2203952e-07 -0.0065669478 0 4508500 -0.0065669501 -0.0065669501 -6.3278349e-07 5.1382556e-07 -2.1968872e-06 -2.1528883e-07 -0.0065669501 0 4508600 -0.0065669524 -0.0065669524 -6.2023045e-07 5.0418555e-07 -2.1558761e-06 -2.0900077e-07 -0.0065669524 0 4508700 -0.0065669547 -0.0065669547 -6.0809139e-07 4.9474525e-07 -2.115874e-06 -2.0314544e-07 -0.0065669547 0 4508800 -0.0065669569 -0.0065669569 -5.9634897e-07 4.8550166e-07 -2.0768537e-06 -1.9769484e-07 -0.0065669569 0 4508900 -0.0065669591 -0.0065669591 -5.8498662e-07 4.7645179e-07 -2.038789e-06 -1.9262262e-07 -0.0065669591 0 4509000 -0.0065669612 -0.0065669612 -5.7398862e-07 4.6759252e-07 -2.0016543e-06 -1.8790412e-07 -0.0065669612 0 4509100 -0.0065669633 -0.0065669633 -5.6334e-07 4.5892072e-07 -1.9654246e-06 -1.8351615e-07 -0.0065669633 0 4509200 -0.0065669654 -0.0065669654 -5.5302651e-07 4.5043327e-07 -1.9300758e-06 -1.7943699e-07 -0.0065669654 0 4509300 -0.0065669674 -0.0065669674 -5.4303455e-07 4.4212698e-07 -1.8955844e-06 -1.7564624e-07 -0.0065669674 0 4509400 -0.0065669694 -0.0065669694 -5.3335122e-07 4.3399867e-07 -1.8619275e-06 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-1.2381316e-07 -0.0065670633 0 4516700 -0.0065670643 -0.0065670643 -2.2175327e-07 1.4201194e-07 -6.8368255e-07 -1.235892e-07 -0.0065670643 0 4516800 -0.0065670652 -0.0065670652 -2.1996255e-07 1.4035901e-07 -6.7688486e-07 -1.233618e-07 -0.0065670652 0 4516900 -0.0065670661 -0.0065670661 -2.1820105e-07 1.3873802e-07 -6.7021019e-07 -1.2313099e-07 -0.0065670661 0 4517000 -0.006567067 -0.006567067 -2.1646808e-07 1.371482e-07 -6.6365566e-07 -1.2289678e-07 -0.006567067 0 4517009 -0.0065670671 -0.0065670671 -2.1631349e-07 1.3700662e-07 -6.6307155e-07 -1.2287554e-07 -0.0065670671 0 Loop time of 43.9717 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656690581754 -0.00656706711077 -0.00656706711994 Force two-norm initial, final = 2.02908e-05 3.0284e-06 Force max component initial, final = 1.65139e-05 6.53096e-07 Final line search alpha, max atom move = 1 6.53096e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0229 | 1.0229 | 1.0229 | 0.0 | 2.33 Output | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.04 Modify | 0.031346 | 0.031346 | 0.031346 | 0.0 | 0.07 Other | | 2.983 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4517009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4517009 -0.006567425 -0.006567425 -0.00042657453 0.0024180464 -0.0021394048 -0.0015583652 -0.006567425 0 4517100 -0.0065674268 -0.0065674268 -3.3043795e-07 1.1933999e-05 -1.1380702e-05 -1.5446106e-06 -0.0065674268 0 4517200 -0.006567428 -0.006567428 -3.1950133e-07 5.4111657e-07 -1.3967024e-06 -1.0291816e-07 -0.006567428 0 4517300 -0.0065674291 -0.0065674291 -3.1500022e-07 5.0216862e-07 -1.3458623e-06 -1.0130699e-07 -0.0065674291 0 4517400 -0.0065674303 -0.0065674303 -3.1063575e-07 4.9337381e-07 -1.3238638e-06 -1.0141724e-07 -0.0065674303 0 4517500 -0.0065674315 -0.0065674315 -3.0638999e-07 4.8486886e-07 -1.3024774e-06 -1.0156146e-07 -0.0065674315 0 4517600 -0.0065674326 -0.0065674326 -3.0225853e-07 4.765675e-07 -1.2816106e-06 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-1.0830973e-07 -0.0065674952 0 4524900 -0.0065674959 -0.0065674959 -1.556845e-07 1.854236e-07 -5.4432928e-07 -1.0814781e-07 -0.0065674959 0 4525000 -0.0065674966 -0.0065674966 -1.5471744e-07 1.8373773e-07 -5.3990845e-07 -1.079816e-07 -0.0065674966 0 4525100 -0.0065674973 -0.0065674973 -1.5376375e-07 1.8208194e-07 -5.3556192e-07 -1.0781128e-07 -0.0065674973 0 4525200 -0.006567498 -0.006567498 -1.5282313e-07 1.8045553e-07 -5.3128798e-07 -1.0763695e-07 -0.006567498 0 4525300 -0.0065674987 -0.0065674987 -1.5189531e-07 1.7885779e-07 -5.2708495e-07 -1.0745877e-07 -0.0065674987 0 4525400 -0.0065674994 -0.0065674994 -1.5098e-07 1.7728807e-07 -5.229512e-07 -1.0727686e-07 -0.0065674994 0 4525500 -0.0065675001 -0.0065675001 -1.5007693e-07 1.7574571e-07 -5.1888516e-07 -1.0709133e-07 -0.0065675001 0 4525600 -0.0065675007 -0.0065675007 -1.4918585e-07 1.7423006e-07 -5.1488527e-07 -1.0690234e-07 -0.0065675007 0 4525700 -0.0065675014 -0.0065675014 -1.4830651e-07 1.7274051e-07 -5.1095004e-07 -1.0671e-07 -0.0065675014 0 4525800 -0.0065675021 -0.0065675021 -1.4743866e-07 1.7127646e-07 -5.0707799e-07 -1.0651444e-07 -0.0065675021 0 4525900 -0.0065675028 -0.0065675028 -1.4658205e-07 1.6983732e-07 -5.0326772e-07 -1.0631574e-07 -0.0065675028 0 4526000 -0.0065675034 -0.0065675034 -1.4573646e-07 1.6842251e-07 -4.9951782e-07 -1.0611407e-07 -0.0065675034 0 4526100 -0.0065675041 -0.0065675041 -1.4490166e-07 1.6703148e-07 -4.9582695e-07 -1.0590951e-07 -0.0065675041 0 4526200 -0.0065675047 -0.0065675047 -1.4407744e-07 1.6566368e-07 -4.921938e-07 -1.0570219e-07 -0.0065675047 0 4526300 -0.0065675054 -0.0065675054 -1.4326356e-07 1.643186e-07 -4.8861707e-07 -1.054922e-07 -0.0065675054 0 4526400 -0.006567506 -0.006567506 -1.4245982e-07 1.629957e-07 -4.8509552e-07 -1.0527964e-07 -0.006567506 0 4526500 -0.0065675067 -0.0065675067 -1.4166604e-07 1.6169449e-07 -4.8162794e-07 -1.0506465e-07 -0.0065675067 0 4526600 -0.0065675073 -0.0065675073 -1.4088199e-07 1.6041447e-07 -4.7821314e-07 -1.0484729e-07 -0.0065675073 0 4526700 -0.006567508 -0.006567508 -1.4010749e-07 1.5915518e-07 -4.7484997e-07 -1.0462769e-07 -0.006567508 0 4526800 -0.0065675086 -0.0065675086 -1.3934235e-07 1.5791615e-07 -4.7153729e-07 -1.0440591e-07 -0.0065675086 0 4526900 -0.0065675093 -0.0065675093 -1.385864e-07 1.5669692e-07 -4.6827403e-07 -1.0418208e-07 -0.0065675093 0 4527000 -0.0065675099 -0.0065675099 -1.3783943e-07 1.5549707e-07 -4.650591e-07 -1.0395626e-07 -0.0065675099 0 4527009 -0.00656751 -0.00656751 -1.3777264e-07 1.5539001e-07 -4.6477209e-07 -1.0393584e-07 -0.00656751 0 Loop time of 44.0931 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656742495253 -0.00656750995108 -0.00656750995742 Force two-norm initial, final = 1.00781e-05 2.51749e-06 Force max component initial, final = 6.38289e-06 4.93765e-07 Final line search alpha, max atom move = 1 4.93765e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.687 | 39.687 | 39.687 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0938 | 1.0938 | 1.0938 | 0.0 | 2.48 Output | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.05 Modify | 0.027237 | 0.027237 | 0.027237 | 0.0 | 0.06 Other | | 3.261 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4527009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4527009 -0.0065665084 -0.0065665084 0.0013579882 0.0015559506 -0.0016327217 0.0041507356 -0.0065665084 0 4527100 -0.0065665102 -0.0065665102 4.67677e-08 5.1562155e-06 -6.8809779e-06 1.8650655e-06 -0.0065665102 0 4527200 -0.0065665111 -0.0065665111 4.3867731e-08 -5.980782e-07 1.2683207e-06 -5.3863932e-07 -0.0065665111 0 4527300 -0.006566512 -0.006566512 4.1953735e-08 -5.962024e-07 1.2439508e-06 -5.2188717e-07 -0.006566512 0 4527400 -0.0065665128 -0.0065665128 4.0003714e-08 -5.7653268e-07 1.2019852e-06 -5.0544141e-07 -0.0065665128 0 4527500 -0.0065665136 -0.0065665136 3.803387e-08 -5.5745225e-07 1.1612564e-06 -4.8970252e-07 -0.0065665136 0 4527600 -0.0065665144 -0.0065665144 3.6050011e-08 -5.3898979e-07 1.1217733e-06 -4.7463347e-07 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-0.0065665549 -0.0065665549 -5.2360469e-08 8.2152756e-09 -7.5900483e-08 -8.9396199e-08 -0.0065665549 0 4536800 -0.0065665552 -0.0065665552 -5.2528964e-08 9.3662158e-09 -7.8392455e-08 -8.8560654e-08 -0.0065665552 0 4536900 -0.0065665556 -0.0065665556 -5.2689961e-08 1.0484523e-08 -8.0810799e-08 -8.7743606e-08 -0.0065665556 0 4537000 -0.0065665559 -0.0065665559 -5.2843663e-08 1.1571127e-08 -8.3157596e-08 -8.6944521e-08 -0.0065665559 0 4537009 -0.0065665559 -0.0065665559 -5.2857147e-08 1.1667394e-08 -8.3365369e-08 -8.6873464e-08 -0.0065665559 0 Loop time of 43.905 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656650842351 -0.00656655593384 -0.00656655593718 Force two-norm initial, final = 1.28332e-05 1.82741e-06 Force max component initial, final = 1.09562e-05 3.48846e-07 Final line search alpha, max atom move = 1 3.48846e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.552 | 39.552 | 39.552 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1515 | 1.1515 | 1.1515 | 0.0 | 2.62 Output | 0.0034618 | 0.0034618 | 0.0034618 | 0.0 | 0.01 Modify | 0.031485 | 0.031485 | 0.031485 | 0.0 | 0.07 Other | | 3.166 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4537009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4537009 -0.0065641498 -0.0065641498 0.0031914291 0.0005101128 -0.0010198804 0.010084055 -0.0065641498 0 4537100 -0.0065641573 -0.0065641573 2.3548613e-07 -2.4228084e-06 -9.1487044e-07 4.0441372e-06 -0.0065641573 0 4537200 -0.0065641607 -0.0065641607 2.2574861e-07 -1.7714773e-06 4.7289527e-06 -2.2802295e-06 -0.0065641607 0 4537300 -0.006564164 -0.006564164 2.2931971e-07 -1.7208357e-06 4.6001889e-06 -2.1913941e-06 -0.006564164 0 4537400 -0.0065641671 -0.0065641671 2.3214912e-07 -1.6671652e-06 4.4679103e-06 -2.1042978e-06 -0.0065641671 0 4537500 -0.0065641701 -0.0065641701 2.3430111e-07 -1.6154414e-06 4.3398067e-06 -2.021462e-06 -0.0065641701 0 4537600 -0.0065641728 -0.0065641728 2.3583513e-07 -1.5655979e-06 4.2157524e-06 -1.9426492e-06 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4545900 -0.0065642369 -0.0065642369 4.3153463e-08 -1.8244989e-07 5.0808857e-07 -1.9617829e-07 -0.0065642369 0 4546000 -0.0065642372 -0.0065642372 4.192854e-08 -1.7852883e-07 4.9679792e-07 -1.9248347e-07 -0.0065642372 0 4546100 -0.0065642374 -0.0065642374 4.0730801e-08 -1.7470519e-07 4.857836e-07 -1.8888601e-07 -0.0065642374 0 4546200 -0.0065642376 -0.0065642376 3.9559635e-08 -1.7097615e-07 4.7503786e-07 -1.853828e-07 -0.0065642376 0 4546300 -0.0065642378 -0.0065642378 3.8414427e-08 -1.6733903e-07 4.6455316e-07 -1.8197085e-07 -0.0065642378 0 4546400 -0.006564238 -0.006564238 3.7294598e-08 -1.637912e-07 4.5432224e-07 -1.7864725e-07 -0.006564238 0 4546500 -0.0065642383 -0.0065642383 3.6199578e-08 -1.6033008e-07 4.4433806e-07 -1.7540925e-07 -0.0065642383 0 4546600 -0.0065642385 -0.0065642385 3.5128777e-08 -1.5695324e-07 4.3459372e-07 -1.7225414e-07 -0.0065642385 0 4546700 -0.0065642387 -0.0065642387 3.4081654e-08 -1.5365829e-07 4.2508263e-07 -1.6917938e-07 -0.0065642387 0 4546800 -0.0065642389 -0.0065642389 3.3057655e-08 -1.5044292e-07 4.1579832e-07 -1.6618244e-07 -0.0065642389 0 4546900 -0.0065642391 -0.0065642391 3.2056241e-08 -1.4730489e-07 4.0673456e-07 -1.6326095e-07 -0.0065642391 0 4547000 -0.0065642393 -0.0065642393 3.1076899e-08 -1.4424202e-07 3.9788533e-07 -1.6041261e-07 -0.0065642393 0 4547009 -0.0065642393 -0.0065642393 3.098982e-08 -1.4396998e-07 3.9709921e-07 -1.6015977e-07 -0.0065642393 0 Loop time of 44.012 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656414975973 -0.00656423930253 -0.00656423930453 Force two-norm initial, final = 2.74842e-05 1.41426e-06 Force max component initial, final = 2.66198e-05 2.53109e-07 Final line search alpha, max atom move = 1 2.53109e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.841 | 39.841 | 39.841 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0571 | 1.0571 | 1.0571 | 0.0 | 2.40 Output | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.05 Modify | 0.051941 | 0.051941 | 0.051941 | 0.0 | 0.12 Other | | 3.042 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4547009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4547009 -0.006560632 -0.006560632 0.004774886 -0.00056127361 -0.00040733089 0.015293262 -0.006560632 0 4547100 -0.0065606496 -0.0065606496 3.627838e-07 -8.3660327e-06 5.187719e-06 4.2666651e-06 -0.0065606496 0 4547200 -0.0065606579 -0.0065606579 3.4889499e-07 -1.7820972e-06 8.1227789e-06 -5.2939967e-06 -0.0065606579 0 4547300 -0.0065606658 -0.0065606658 3.6420998e-07 -1.7125007e-06 7.8828891e-06 -5.0777584e-06 -0.0065606658 0 4547400 -0.0065606732 -0.0065606732 3.774831e-07 -1.653174e-06 7.6538766e-06 -4.8682533e-06 -0.0065606732 0 4547500 -0.0065606803 -0.0065606803 3.888746e-07 -1.5964309e-06 7.4325729e-06 -4.6695181e-06 -0.0065606803 0 4547600 -0.006560687 -0.006560687 3.9854513e-07 -1.542124e-06 7.2186799e-06 -4.4809205e-06 -0.006560687 0 4547700 -0.0065606933 -0.0065606933 4.06643e-07 -1.4901288e-06 7.0119242e-06 -4.3018664e-06 -0.0065606933 0 4547800 -0.0065606993 -0.0065606993 4.1330505e-07 -1.4403288e-06 6.8120435e-06 -4.1317996e-06 -0.0065606993 0 4547900 -0.006560705 -0.006560705 4.1865755e-07 -1.3926136e-06 6.618786e-06 -3.9701997e-06 -0.006560705 0 4548000 -0.0065607104 -0.0065607104 4.22817e-07 -1.3468796e-06 6.4319099e-06 -3.8165793e-06 -0.0065607104 0 4548100 -0.0065607156 -0.0065607156 4.258908e-07 -1.3030289e-06 6.251183e-06 -3.6704818e-06 -0.0065607156 0 4548200 -0.0065607205 -0.0065607205 4.2797801e-07 -1.2609691e-06 6.0763825e-06 -3.5314794e-06 -0.0065607205 0 4548300 -0.0065607251 -0.0065607251 4.2916991e-07 -1.2206134e-06 5.9072943e-06 -3.3991711e-06 -0.0065607251 0 4548400 -0.0065607295 -0.0065607295 4.2955063e-07 -1.1818794e-06 5.7437124e-06 -3.2731812e-06 -0.0065607295 0 4548500 -0.0065607337 -0.0065607337 4.2919767e-07 -1.1446895e-06 5.5854395e-06 -3.153157e-06 -0.0065607337 0 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-0.0065608282 0 4555000 -0.0065608286 -0.0065608286 1.5298809e-07 -2.247107e-07 1.2196692e-06 -5.3599428e-07 -0.0065608286 0 4555100 -0.0065608291 -0.0065608291 1.5029834e-07 -2.2035092e-07 1.1966262e-06 -5.2538027e-07 -0.0065608291 0 4555200 -0.0065608296 -0.0065608296 1.4766609e-07 -2.1610456e-07 1.1741599e-06 -5.1505707e-07 -0.0065608296 0 4555300 -0.00656083 -0.00656083 1.4509016e-07 -2.1196808e-07 1.1522533e-06 -5.0501474e-07 -0.00656083 0 4555400 -0.0065608305 -0.0065608305 1.4256936e-07 -2.0793806e-07 1.1308899e-06 -4.952438e-07 -0.0065608305 0 4555500 -0.0065608309 -0.0065608309 1.4010255e-07 -2.0401119e-07 1.1100539e-06 -4.8573508e-07 -0.0065608309 0 4555600 -0.0065608314 -0.0065608314 1.3768858e-07 -2.0018429e-07 1.0897299e-06 -4.7647981e-07 -0.0065608314 0 4555700 -0.0065608318 -0.0065608318 1.353263e-07 -1.9645431e-07 1.0699028e-06 -4.6746959e-07 -0.0065608318 0 4555800 -0.0065608322 -0.0065608322 1.3301461e-07 -1.9281826e-07 1.0505584e-06 -4.5869629e-07 -0.0065608322 0 4555900 -0.0065608326 -0.0065608326 1.3075238e-07 -1.8927329e-07 1.0316826e-06 -4.5015217e-07 -0.0065608326 0 4556000 -0.006560833 -0.006560833 1.2853853e-07 -1.8581663e-07 1.0132619e-06 -4.4182973e-07 -0.006560833 0 4556100 -0.0065608334 -0.0065608334 1.2637197e-07 -1.8244565e-07 9.9528336e-07 -4.337218e-07 -0.0065608334 0 4556200 -0.0065608338 -0.0065608338 1.2425165e-07 -1.7915774e-07 9.7773415e-07 -4.2582147e-07 -0.0065608338 0 4556300 -0.0065608341 -0.0065608341 1.2217651e-07 -1.7595044e-07 9.6060206e-07 -4.1812208e-07 -0.0065608341 0 4556400 -0.0065608345 -0.0065608345 1.2014554e-07 -1.7282134e-07 9.4387522e-07 -4.1061725e-07 -0.0065608345 0 4556500 -0.0065608349 -0.0065608349 1.1815773e-07 -1.6976813e-07 9.2754215e-07 -4.0330082e-07 -0.0065608349 0 4556600 -0.0065608352 -0.0065608352 1.1621208e-07 -1.6678857e-07 9.1159169e-07 -3.9616687e-07 -0.0065608352 0 4556700 -0.0065608356 -0.0065608356 1.1430763e-07 -1.6388049e-07 8.9601308e-07 -3.8920971e-07 -0.0065608356 0 4556800 -0.0065608359 -0.0065608359 1.1244341e-07 -1.6104181e-07 8.8079585e-07 -3.8242382e-07 -0.0065608359 0 4556900 -0.0065608362 -0.0065608362 1.1061849e-07 -1.582705e-07 8.6592991e-07 -3.7580394e-07 -0.0065608362 0 4557000 -0.0065608366 -0.0065608366 1.0883195e-07 -1.5556462e-07 8.5140544e-07 -3.6934497e-07 -0.0065608366 0 4557009 -0.0065608366 -0.0065608366 1.0867301e-07 -1.5532423e-07 8.5011466e-07 -3.6877138e-07 -0.0065608366 0 Loop time of 43.8463 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656063198664 -0.00656083660707 -0.00656083661035 Force two-norm initial, final = 4.15362e-05 1.81136e-06 Force max component initial, final = 4.0379e-05 4.07423e-07 Final line search alpha, max atom move = 1 4.07423e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1628 | 1.1628 | 1.1628 | 0.0 | 2.65 Output | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.05 Modify | 0.047684 | 0.047684 | 0.047684 | 0.0 | 0.11 Other | | 3.323 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4557009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4557009 -0.0065564147 -0.0065564147 0.0058853398 -0.0014906776 0.00010830802 0.019038389 -0.0065564147 0 4557100 -0.0065564426 -0.0065564426 5.8206678e-07 -1.1205181e-05 1.0078733e-05 2.8726484e-06 -0.0065564426 0 4557200 -0.0065564561 -0.0065564561 5.6020192e-07 -1.681857e-07 1.0602e-05 -8.7532088e-06 -0.0065564561 0 4557300 -0.0065564688 -0.0065564688 5.8319797e-07 -1.3303404e-07 1.0273815e-05 -8.3911869e-06 -0.0065564688 0 4557400 -0.0065564809 -0.0065564809 6.0294199e-07 -1.1665075e-07 9.9683765e-06 -8.0428998e-06 -0.0065564809 0 4557500 -0.0065564923 -0.0065564923 6.1969785e-07 -1.0165274e-07 9.6737443e-06 -7.712998e-06 -0.0065564923 0 4557600 -0.0065565031 -0.0065565031 6.3373257e-07 -8.789533e-08 9.3894574e-06 -7.4003643e-06 -0.0065565031 0 4557700 -0.0065565134 -0.0065565134 6.452917e-07 -7.5282618e-08 9.1151107e-06 -7.103953e-06 -0.0065565134 0 4557800 -0.0065565231 -0.0065565231 6.5460098e-07 -6.3726157e-08 8.8503167e-06 -6.8227876e-06 -0.0065565231 0 4557900 -0.0065565324 -0.0065565324 6.6186789e-07 -5.3144262e-08 8.5947046e-06 -6.5559567e-06 -0.0065565324 0 4558000 -0.0065565411 -0.0065565411 6.6728308e-07 -4.3461449e-08 8.3479197e-06 -6.302609e-06 -0.0065565411 0 4558100 -0.0065565495 -0.0065565495 6.7102169e-07 -3.4608036e-08 8.1096222e-06 -6.0619491e-06 -0.0065565495 0 4558200 -0.0065565574 -0.0065565574 6.7324461e-07 -2.6519591e-08 7.8794867e-06 -5.8332333e-06 -0.0065565574 0 4558300 -0.006556565 -0.006556565 6.7409954e-07 -1.9136651e-08 7.6572018e-06 -5.6157665e-06 -0.006556565 0 4558400 -0.0065565722 -0.0065565722 6.7372203e-07 -1.2404237e-08 7.4424688e-06 -5.4088985e-06 -0.0065565722 0 4558500 -0.0065565791 -0.0065565791 6.7223649e-07 -6.2715631e-09 7.2350019e-06 -5.2120208e-06 -0.0065565791 0 4558600 -0.0065565856 -0.0065565856 6.6975701e-07 -6.9172449e-10 7.0345268e-06 -5.024564e-06 -0.0065565856 0 4558700 -0.0065565919 -0.0065565919 6.663882e-07 4.378637e-09 6.8407807e-06 -4.8459948e-06 -0.0065565919 0 4558800 -0.0065565979 -0.0065565979 6.6222591e-07 8.9795736e-09 6.6535118e-06 -4.6758136e-06 -0.0065565979 0 4558900 -0.0065566036 -0.0065566036 6.5735797e-07 1.31481e-08 6.4724783e-06 -4.5135525e-06 -0.0065566036 0 4559000 -0.006556609 -0.006556609 6.5186474e-07 1.6918397e-08 6.2974485e-06 -4.3587727e-06 -0.006556609 0 4559100 -0.0065566143 -0.0065566143 6.4581979e-07 2.032206e-08 6.1282e-06 -4.2110627e-06 -0.0065566143 0 4559200 -0.0065566193 -0.0065566193 6.3929039e-07 2.3388275e-08 5.9645194e-06 -4.0700366e-06 -0.0065566193 0 4559300 -0.006556624 -0.006556624 6.3233798e-07 2.6144007e-08 5.8062021e-06 -3.9353322e-06 -0.006556624 0 4559400 -0.0065566286 -0.0065566286 6.2501871e-07 2.8614174e-08 5.6530514e-06 -3.8066094e-06 -0.0065566286 0 4559500 -0.006556633 -0.006556633 6.1738379e-07 3.0821774e-08 5.5048787e-06 -3.6835491e-06 -0.006556633 0 4559600 -0.0065566373 -0.0065566373 6.0947991e-07 3.2788084e-08 5.3615029e-06 -3.5658512e-06 -0.0065566373 0 4559700 -0.0065566413 -0.0065566413 6.0134961e-07 3.453273e-08 5.2227498e-06 -3.4532337e-06 -0.0065566413 0 4559800 -0.0065566452 -0.0065566452 5.9303158e-07 3.607384e-08 5.0884525e-06 -3.3454316e-06 -0.0065566452 0 4559900 -0.006556649 -0.006556649 5.8456103e-07 3.7428194e-08 4.9584505e-06 -3.2421956e-06 -0.006556649 0 4560000 -0.0065566526 -0.0065566526 5.7596987e-07 3.8611225e-08 4.8325894e-06 -3.143291e-06 -0.0065566526 0 4560100 -0.0065566561 -0.0065566561 5.6728709e-07 3.9637242e-08 4.7107211e-06 -3.0484971e-06 -0.0065566561 0 4560200 -0.0065566594 -0.0065566594 5.585389e-07 4.0519408e-08 4.5927033e-06 -2.957606e-06 -0.0065566594 0 4560300 -0.0065566627 -0.0065566627 5.4974903e-07 4.1269909e-08 4.4783989e-06 -2.8704217e-06 -0.0065566627 0 4560400 -0.0065566658 -0.0065566658 5.4093886e-07 4.1899982e-08 4.3676764e-06 -2.7867598e-06 -0.0065566658 0 4560500 -0.0065566688 -0.0065566688 5.3212769e-07 4.241998e-08 4.2604094e-06 -2.7064463e-06 -0.0065566688 0 4560600 -0.0065566717 -0.0065566717 5.2333285e-07 4.2839484e-08 4.1564761e-06 -2.629317e-06 -0.0065566717 0 4560700 -0.0065566745 -0.0065566745 5.1456987e-07 4.3167306e-08 4.0557595e-06 -2.5552172e-06 -0.0065566745 0 4560800 -0.0065566772 -0.0065566772 5.0585268e-07 4.34116e-08 3.9581472e-06 -2.4840008e-06 -0.0065566772 0 4560900 -0.0065566799 -0.0065566799 4.9719367e-07 4.3579853e-08 3.8635309e-06 -2.4155298e-06 -0.0065566799 0 4561000 -0.0065566824 -0.0065566824 4.8860388e-07 4.3679008e-08 3.7718065e-06 -2.3496739e-06 -0.0065566824 0 4561100 -0.0065566849 -0.0065566849 4.8009308e-07 4.3715428e-08 3.6828738e-06 -2.28631e-06 -0.0065566849 0 4561200 -0.0065566872 -0.0065566872 4.7166988e-07 4.3694996e-08 3.5966363e-06 -2.2253217e-06 -0.0065566872 0 4561300 -0.0065566896 -0.0065566896 4.6334183e-07 4.3623115e-08 3.5130013e-06 -2.166599e-06 -0.0065566896 0 4561400 -0.0065566918 -0.0065566918 4.5511556e-07 4.3504792e-08 3.4318795e-06 -2.1100377e-06 -0.0065566918 0 4561500 -0.006556694 -0.006556694 4.4699675e-07 4.3344585e-08 3.353185e-06 -2.0555393e-06 -0.006556694 0 4561600 -0.0065566961 -0.0065566961 4.3899033e-07 4.3146734e-08 3.2768348e-06 -2.0030106e-06 -0.0065566961 0 4561700 -0.0065566981 -0.0065566981 4.3110048e-07 4.2915132e-08 3.2027495e-06 -1.9523631e-06 -0.0065566981 0 4561800 -0.0065567001 -0.0065567001 4.2333072e-07 4.2653337e-08 3.1308521e-06 -1.9035133e-06 -0.0065567001 0 4561900 -0.0065567021 -0.0065567021 4.1568396e-07 4.236464e-08 3.0610689e-06 -1.8563817e-06 -0.0065567021 0 4562000 -0.0065567039 -0.0065567039 4.0816255e-07 4.2052058e-08 2.9933286e-06 -1.8108931e-06 -0.0065567039 0 4562100 -0.0065567058 -0.0065567058 4.0076834e-07 4.1718343e-08 2.9275628e-06 -1.7669761e-06 -0.0065567058 0 4562200 -0.0065567076 -0.0065567076 3.9350274e-07 4.1366061e-08 2.8637052e-06 -1.724563e-06 -0.0065567076 0 4562300 -0.0065567093 -0.0065567093 3.8636674e-07 4.0997522e-08 2.8016923e-06 -1.6835896e-06 -0.0065567093 0 4562400 -0.006556711 -0.006556711 3.7936094e-07 4.0614861e-08 2.7414628e-06 -1.6439948e-06 -0.006556711 0 4562500 -0.0065567126 -0.0065567126 3.7248566e-07 4.022005e-08 2.6829576e-06 -1.6057206e-06 -0.0065567126 0 4562600 -0.0065567142 -0.0065567142 3.6574086e-07 3.9814859e-08 2.6261196e-06 -1.5687119e-06 -0.0065567142 0 4562700 -0.0065567158 -0.0065567158 3.5912625e-07 3.9400929e-08 2.5708941e-06 -1.5329163e-06 -0.0065567158 0 4562800 -0.0065567173 -0.0065567173 3.5264131e-07 3.8979772e-08 2.5172281e-06 -1.4982839e-06 -0.0065567173 0 4562900 -0.0065567188 -0.0065567188 3.4628529e-07 3.8552737e-08 2.4650706e-06 -1.4647674e-06 -0.0065567188 0 4563000 -0.0065567203 -0.0065567203 3.4005725e-07 3.8121063e-08 2.4143723e-06 -1.4323216e-06 -0.0065567203 0 4563100 -0.0065567217 -0.0065567217 3.3395607e-07 3.7685885e-08 2.3650859e-06 -1.4009036e-06 -0.0065567217 0 4563200 -0.0065567231 -0.0065567231 3.2798048e-07 3.7248233e-08 2.3171656e-06 -1.3704724e-06 -0.0065567231 0 4563300 -0.0065567244 -0.0065567244 3.221291e-07 3.6809051e-08 2.2705673e-06 -1.3409891e-06 -0.0065567244 0 4563400 -0.0065567258 -0.0065567258 3.1640041e-07 3.6369175e-08 2.2252485e-06 -1.3124164e-06 -0.0065567258 0 4563500 -0.0065567271 -0.0065567271 3.1079278e-07 3.5929378e-08 2.1811679e-06 -1.284719e-06 -0.0065567271 0 4563600 -0.0065567283 -0.0065567283 3.0530452e-07 3.549035e-08 2.1382862e-06 -1.2578631e-06 -0.0065567283 0 4563700 -0.0065567296 -0.0065567296 2.9993384e-07 3.5052722e-08 2.0965651e-06 -1.2318163e-06 -0.0065567296 0 4563800 -0.0065567308 -0.0065567308 2.9467889e-07 3.4617052e-08 2.0559677e-06 -1.2065481e-06 -0.0065567308 0 4563900 -0.006556732 -0.006556732 2.8953778e-07 3.4183848e-08 2.0164583e-06 -1.1820288e-06 -0.006556732 0 4564000 -0.0065567331 -0.0065567331 2.8450858e-07 3.3753567e-08 1.9780028e-06 -1.1582306e-06 -0.0065567331 0 4564100 -0.0065567343 -0.0065567343 2.7958929e-07 3.33266e-08 1.9405679e-06 -1.1351266e-06 -0.0065567343 0 4564200 -0.0065567354 -0.0065567354 2.7477792e-07 3.2903317e-08 1.9041216e-06 -1.1126911e-06 -0.0065567354 0 4564300 -0.0065567365 -0.0065567365 2.7007243e-07 3.2484019e-08 1.868633e-06 -1.0908997e-06 -0.0065567365 0 4564400 -0.0065567376 -0.0065567376 2.6547081e-07 3.2069006e-08 1.8340723e-06 -1.0697289e-06 -0.0065567376 0 4564500 -0.0065567386 -0.0065567386 2.6097099e-07 3.165851e-08 1.8004108e-06 -1.0491563e-06 -0.0065567386 0 4564600 -0.0065567396 -0.0065567396 2.5657092e-07 3.1252751e-08 1.7676205e-06 -1.0291605e-06 -0.0065567396 0 4564700 -0.0065567407 -0.0065567407 2.5226856e-07 3.0851908e-08 1.7356747e-06 -1.009721e-06 -0.0065567407 0 4564800 -0.0065567417 -0.0065567417 2.4806187e-07 3.0456136e-08 1.7045475e-06 -9.9081797e-07 -0.0065567417 0 4564900 -0.0065567426 -0.0065567426 2.4394883e-07 3.0065579e-08 1.6742136e-06 -9.724327e-07 -0.0065567426 0 4565000 -0.0065567436 -0.0065567436 2.3992739e-07 2.9680335e-08 1.644649e-06 -9.5454715e-07 -0.0065567436 0 4565100 -0.0065567445 -0.0065567445 2.3599558e-07 2.9300499e-08 1.6158302e-06 -9.37144e-07 -0.0065567445 0 4565200 -0.0065567454 -0.0065567454 2.3215141e-07 2.8926153e-08 1.5877347e-06 -9.2020667e-07 -0.0065567454 0 4565300 -0.0065567464 -0.0065567464 2.2839291e-07 2.8557338e-08 1.5603407e-06 -9.0371926e-07 -0.0065567464 0 4565400 -0.0065567472 -0.0065567472 2.2471815e-07 2.8194096e-08 1.5336269e-06 -8.8766654e-07 -0.0065567472 0 4565500 -0.0065567481 -0.0065567481 2.2112522e-07 2.7836461e-08 1.507573e-06 -8.7203384e-07 -0.0065567481 0 4565600 -0.006556749 -0.006556749 2.1761223e-07 2.7484447e-08 1.4821594e-06 -8.5680715e-07 -0.006556749 0 4565700 -0.0065567498 -0.0065567498 2.1417733e-07 2.7138057e-08 1.4573669e-06 -8.4197296e-07 -0.0065567498 0 4565800 -0.0065567507 -0.0065567507 2.1081869e-07 2.6797255e-08 1.4331771e-06 -8.2751832e-07 -0.0065567507 0 4565900 -0.0065567515 -0.0065567515 2.0753451e-07 2.6462057e-08 1.4095723e-06 -8.1343082e-07 -0.0065567515 0 4566000 -0.0065567523 -0.0065567523 2.0432302e-07 2.613242e-08 1.3865351e-06 -7.996985e-07 -0.0065567523 0 4566100 -0.0065567531 -0.0065567531 2.011825e-07 2.5808316e-08 1.364049e-06 -7.8630983e-07 -0.0065567531 0 4566200 -0.0065567538 -0.0065567538 1.9811123e-07 2.5489706e-08 1.3420978e-06 -7.7325381e-07 -0.0065567538 0 4566300 -0.0065567546 -0.0065567546 1.9510757e-07 2.5176551e-08 1.320666e-06 -7.6051981e-07 -0.0065567546 0 4566400 -0.0065567554 -0.0065567554 1.9216984e-07 2.4868776e-08 1.2997384e-06 -7.4809762e-07 -0.0065567554 0 4566500 -0.0065567561 -0.0065567561 1.8929648e-07 2.4566343e-08 1.2793005e-06 -7.3597741e-07 -0.0065567561 0 4566600 -0.0065567568 -0.0065567568 1.8648589e-07 2.4269191e-08 1.2593382e-06 -7.2414972e-07 -0.0065567568 0 4566700 -0.0065567575 -0.0065567575 1.8373656e-07 2.3977253e-08 1.2398379e-06 -7.1260545e-07 -0.0065567575 0 4566800 -0.0065567582 -0.0065567582 1.8104695e-07 2.3690464e-08 1.2207862e-06 -7.0133584e-07 -0.0065567582 0 4566900 -0.0065567589 -0.0065567589 1.7841563e-07 2.340875e-08 1.2021706e-06 -6.9033246e-07 -0.0065567589 0 4567000 -0.0065567596 -0.0065567596 1.7584113e-07 2.3132033e-08 1.1839785e-06 -6.7958717e-07 -0.0065567596 0 4567009 -0.0065567597 -0.0065567597 1.7561217e-07 2.3107376e-08 1.1823616e-06 -6.7863248e-07 -0.0065567597 0 Loop time of 44.0095 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655641467762 -0.00655675967312 -0.0065567596799 Force two-norm initial, final = 5.18873e-05 2.60315e-06 Force max component initial, final = 5.02825e-05 6.66416e-07 Final line search alpha, max atom move = 1 6.66416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.594 | 39.594 | 39.594 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98842 | 0.98842 | 0.98842 | 0.0 | 2.25 Output | 0.064848 | 0.064848 | 0.064848 | 0.0 | 0.15 Modify | 0.051728 | 0.051728 | 0.051728 | 0.0 | 0.12 Other | | 3.31 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4567009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4567009 -0.0065519665 -0.0065519665 0.0064440883 -0.0021617471 0.00047555578 0.021018456 -0.0065519665 0 4567100 -0.0065520011 -0.0065520011 9.3868487e-07 -1.1097097e-05 1.3047202e-05 8.6594917e-07 -0.0065520011 0 4567200 -0.0065520181 -0.0065520181 9.0246314e-07 2.5226579e-06 1.1776676e-05 -1.1591944e-05 -0.0065520181 0 4567300 -0.0065520341 -0.0065520341 9.2255409e-07 2.4808727e-06 1.1402098e-05 -1.1115308e-05 -0.0065520341 0 4567400 -0.0065520493 -0.0065520493 9.3889941e-07 2.4173835e-06 1.1057809e-05 -1.0658495e-05 -0.0065520493 0 4567500 -0.0065520637 -0.0065520637 9.5182393e-07 2.355417e-06 1.0726091e-05 -1.0226037e-05 -0.0065520637 0 4567600 -0.0065520774 -0.0065520774 9.6165618e-07 2.2950152e-06 1.0406381e-05 -9.8164275e-06 -0.0065520774 0 4567700 -0.0065520903 -0.0065520903 9.6869711e-07 2.2361609e-06 1.009819e-05 -9.4282596e-06 -0.0065520903 0 4567800 -0.0065521027 -0.0065521027 9.7322217e-07 2.1788344e-06 9.8010537e-06 -9.0602217e-06 -0.0065521027 0 4567900 -0.0065521144 -0.0065521144 9.754835e-07 2.1230139e-06 9.5145275e-06 -8.7110909e-06 -0.0065521144 0 4568000 -0.0065521256 -0.0065521256 9.7571178e-07 2.0686756e-06 9.2381869e-06 -8.3797272e-06 -0.0065521256 0 4568100 -0.0065521362 -0.0065521362 9.7411801e-07 2.0157947e-06 8.971626e-06 -8.0650667e-06 -0.0065521362 0 4568200 -0.0065521463 -0.0065521463 9.7089508e-07 1.9643449e-06 8.7144571e-06 -7.7661167e-06 -0.0065521463 0 4568300 -0.006552156 -0.006552156 9.6621929e-07 1.9142987e-06 8.4663093e-06 -7.4819501e-06 -0.006552156 0 4568400 -0.0065521652 -0.0065521652 9.602517e-07 1.8656282e-06 8.226828e-06 -7.211701e-06 -0.0065521652 0 4568500 -0.006552174 -0.006552174 9.5313933e-07 1.8183044e-06 7.9956738e-06 -6.9545603e-06 -0.006552174 0 4568600 -0.0065521824 -0.0065521824 9.4501636e-07 1.7722983e-06 7.7725222e-06 -6.7097715e-06 -0.0065521824 0 4568700 -0.0065521905 -0.0065521905 9.3600518e-07 1.7275802e-06 7.5570624e-06 -6.4766271e-06 -0.0065521905 0 4568800 -0.0065521982 -0.0065521982 9.2621733e-07 1.6841203e-06 7.348997e-06 -6.2544654e-06 -0.0065521982 0 4568900 -0.0065522056 -0.0065522056 9.1575438e-07 1.6418887e-06 7.1480412e-06 -6.0426668e-06 -0.0065522056 0 4569000 -0.0065522127 -0.0065522127 9.047088e-07 1.6008554e-06 6.9539223e-06 -5.8406513e-06 -0.0065522127 0 4569100 -0.0065522195 -0.0065522195 8.9316467e-07 1.5609907e-06 6.7663789e-06 -5.6478756e-06 -0.0065522195 0 4569200 -0.006552226 -0.006552226 8.8119837e-07 1.5222648e-06 6.5851608e-06 -5.4638305e-06 -0.006552226 0 4569300 -0.0065522323 -0.0065522323 8.6887924e-07 1.4846482e-06 6.4100281e-06 -5.2880386e-06 -0.0065522323 0 4569400 -0.0065522383 -0.0065522383 8.5627017e-07 1.4481118e-06 6.2407509e-06 -5.1200522e-06 -0.0065522383 0 4569500 -0.0065522441 -0.0065522441 8.4342809e-07 1.4126268e-06 6.0771088e-06 -4.9594513e-06 -0.0065522441 0 4569600 -0.0065522497 -0.0065522497 8.3040449e-07 1.3781646e-06 5.9188905e-06 -4.8058416e-06 -0.0065522497 0 4569700 -0.006552255 -0.006552255 8.1724592e-07 1.3446973e-06 5.7658933e-06 -4.6588529e-06 -0.006552255 0 4569800 -0.0065522602 -0.0065522602 8.0399429e-07 1.3121972e-06 5.6179229e-06 -4.5181372e-06 -0.0065522602 0 4569900 -0.0065522652 -0.0065522652 7.9068741e-07 1.2806372e-06 5.4747928e-06 -4.3833678e-06 -0.0065522652 0 4570000 -0.0065522701 -0.0065522701 7.7735921e-07 1.2499907e-06 5.3363242e-06 -4.2542373e-06 -0.0065522701 0 4570100 -0.0065522747 -0.0065522747 7.6404013e-07 1.2202317e-06 5.2023453e-06 -4.1304566e-06 -0.0065522747 0 4570200 -0.0065522792 -0.0065522792 7.5075741e-07 1.1913345e-06 5.0726914e-06 -4.0117537e-06 -0.0065522792 0 4570300 -0.0065522836 -0.0065522836 7.3753535e-07 1.1632742e-06 4.9472044e-06 -3.8978725e-06 -0.0065522836 0 4570400 -0.0065522878 -0.0065522878 7.2439557e-07 1.1360262e-06 4.8257324e-06 -3.7885719e-06 -0.0065522878 0 4570500 -0.0065522919 -0.0065522919 7.1135726e-07 1.1095668e-06 4.7081296e-06 -3.6836246e-06 -0.0065522919 0 4570600 -0.0065522959 -0.0065522959 6.9843735e-07 1.0838726e-06 4.594256e-06 -3.5828165e-06 -0.0065522959 0 4570700 -0.0065522997 -0.0065522997 6.8565075e-07 1.0589208e-06 4.4839771e-06 -3.4859456e-06 -0.0065522997 0 4570800 -0.0065523034 -0.0065523034 6.7301049e-07 1.0346893e-06 4.3771637e-06 -3.3928215e-06 -0.0065523034 0 4570900 -0.0065523071 -0.0065523071 6.6052793e-07 1.0111564e-06 4.2736918e-06 -3.3032644e-06 -0.0065523071 0 4571000 -0.0065523106 -0.0065523106 6.4821288e-07 9.8830114e-07 4.1734421e-06 -3.2171046e-06 -0.0065523106 0 4571100 -0.006552314 -0.006552314 6.3607375e-07 9.6610296e-07 4.0762999e-06 -3.1341816e-06 -0.006552314 0 4571200 -0.0065523173 -0.0065523173 6.2411766e-07 9.4454195e-07 3.9821552e-06 -3.0543442e-06 -0.0065523173 0 4571300 -0.0065523205 -0.0065523205 6.1235057e-07 9.235987e-07 3.890902e-06 -2.977449e-06 -0.0065523205 0 4571400 -0.0065523237 -0.0065523237 6.007774e-07 9.0325437e-07 3.8024386e-06 -2.9033607e-06 -0.0065523237 0 4571500 -0.0065523267 -0.0065523267 5.8940215e-07 8.8349064e-07 3.716667e-06 -2.8319512e-06 -0.0065523267 0 4571600 -0.0065523297 -0.0065523297 5.782279e-07 8.642897e-07 3.6334932e-06 -2.7630992e-06 -0.0065523297 0 4571700 -0.0065523326 -0.0065523326 5.6725698e-07 8.4563428e-07 3.5528266e-06 -2.6966899e-06 -0.0065523326 0 4571800 -0.0065523354 -0.0065523354 5.5649102e-07 8.2750758e-07 3.4745801e-06 -2.6326146e-06 -0.0065523354 0 4571900 -0.0065523382 -0.0065523382 5.4593105e-07 8.0989335e-07 3.3986701e-06 -2.5707703e-06 -0.0065523382 0 4572000 -0.0065523409 -0.0065523409 5.3557746e-07 7.9277574e-07 3.3250159e-06 -2.5110592e-06 -0.0065523409 0 4572100 -0.0065523435 -0.0065523435 5.2543019e-07 7.7613943e-07 3.2535399e-06 -2.4533888e-06 -0.0065523435 0 4572200 -0.0065523461 -0.0065523461 5.154887e-07 7.5996957e-07 3.1841676e-06 -2.397671e-06 -0.0065523461 0 4572300 -0.0065523486 -0.0065523486 5.0575205e-07 7.4425173e-07 3.1168271e-06 -2.3438227e-06 -0.0065523486 0 4572400 -0.006552351 -0.006552351 4.9621894e-07 7.2897192e-07 3.0514493e-06 -2.2917644e-06 -0.006552351 0 4572500 -0.0065523534 -0.0065523534 4.8688775e-07 7.141166e-07 2.9879677e-06 -2.241421e-06 -0.0065523534 0 4572600 -0.0065523558 -0.0065523558 4.7775656e-07 6.9967264e-07 2.9263181e-06 -2.1927211e-06 -0.0065523558 0 4572700 -0.0065523581 -0.0065523581 4.6882324e-07 6.8562731e-07 2.866439e-06 -2.1455966e-06 -0.0065523581 0 4572800 -0.0065523603 -0.0065523603 4.6008539e-07 6.7196828e-07 2.8082708e-06 -2.0999829e-06 -0.0065523603 0 4572900 -0.0065523625 -0.0065523625 4.5154047e-07 6.5868361e-07 2.7517563e-06 -2.0558185e-06 -0.0065523625 0 4573000 -0.0065523647 -0.0065523647 4.4318574e-07 6.4576173e-07 2.6968405e-06 -2.0130451e-06 -0.0065523647 0 4573100 -0.0065523668 -0.0065523668 4.3501833e-07 6.3319145e-07 2.6434703e-06 -1.9716067e-06 -0.0065523668 0 4573200 -0.0065523689 -0.0065523689 4.2703527e-07 6.209619e-07 2.5915944e-06 -1.9314505e-06 -0.0065523689 0 4573300 -0.0065523709 -0.0065523709 4.1923346e-07 6.0906258e-07 2.5411636e-06 -1.8925258e-06 -0.0065523709 0 4573400 -0.0065523729 -0.0065523729 4.1160975e-07 5.9748333e-07 2.4921305e-06 -1.8547846e-06 -0.0065523729 0 4573500 -0.0065523748 -0.0065523748 4.0416088e-07 5.8621428e-07 2.4444492e-06 -1.8181808e-06 -0.0065523748 0 4573600 -0.0065523768 -0.0065523768 3.968836e-07 5.7524592e-07 2.3980756e-06 -1.7826707e-06 -0.0065523768 0 4573700 -0.0065523786 -0.0065523786 3.8977457e-07 5.6456902e-07 2.3529672e-06 -1.7482125e-06 -0.0065523786 0 4573800 -0.0065523805 -0.0065523805 3.8283044e-07 5.5417463e-07 2.309083e-06 -1.7147663e-06 -0.0065523805 0 4573900 -0.0065523823 -0.0065523823 3.7604785e-07 5.4405411e-07 2.2663834e-06 -1.682294e-06 -0.0065523823 0 4574000 -0.0065523841 -0.0065523841 3.6942343e-07 5.341991e-07 2.2248304e-06 -1.6507592e-06 -0.0065523841 0 4574100 -0.0065523858 -0.0065523858 3.629538e-07 5.246015e-07 2.1843872e-06 -1.6201273e-06 -0.0065523858 0 4574200 -0.0065523876 -0.0065523876 3.5663561e-07 5.1525346e-07 2.1450183e-06 -1.5903649e-06 -0.0065523876 0 4574300 -0.0065523892 -0.0065523892 3.5046552e-07 5.0614742e-07 2.1066896e-06 -1.5614404e-06 -0.0065523892 0 4574400 -0.0065523909 -0.0065523909 3.4444019e-07 4.9727601e-07 2.069368e-06 -1.5333234e-06 -0.0065523909 0 4574500 -0.0065523925 -0.0065523925 3.3855635e-07 4.8863215e-07 2.0330217e-06 -1.5059848e-06 -0.0065523925 0 4574600 -0.0065523941 -0.0065523941 3.3281073e-07 4.8020895e-07 1.9976201e-06 -1.4793968e-06 -0.0065523941 0 4574700 -0.0065523957 -0.0065523957 3.272001e-07 4.7199975e-07 1.9631334e-06 -1.4535329e-06 -0.0065523957 0 4574800 -0.0065523973 -0.0065523973 3.2172127e-07 4.6399813e-07 1.9295331e-06 -1.4283675e-06 -0.0065523973 0 4574900 -0.0065523988 -0.0065523988 3.1637113e-07 4.5619787e-07 1.8967917e-06 -1.4038761e-06 -0.0065523988 0 4575000 -0.0065524003 -0.0065524003 3.1114656e-07 4.4859292e-07 1.8648824e-06 -1.3800356e-06 -0.0065524003 0 4575100 -0.0065524018 -0.0065524018 3.0604451e-07 4.4117745e-07 1.8337795e-06 -1.3568234e-06 -0.0065524018 0 4575200 -0.0065524033 -0.0065524033 3.0106201e-07 4.3394582e-07 1.8034582e-06 -1.334218e-06 -0.0065524033 0 4575300 -0.0065524047 -0.0065524047 2.9619609e-07 4.2689255e-07 1.7738945e-06 -1.3121988e-06 -0.0065524047 0 4575400 -0.0065524061 -0.0065524061 2.9144388e-07 4.2001237e-07 1.7450653e-06 -1.2907461e-06 -0.0065524061 0 4575500 -0.0065524075 -0.0065524075 2.8680254e-07 4.1330017e-07 1.7169483e-06 -1.2698408e-06 -0.0065524075 0 4575600 -0.0065524089 -0.0065524089 2.8226928e-07 4.0675098e-07 1.6895217e-06 -1.2494649e-06 -0.0065524089 0 4575700 -0.0065524102 -0.0065524102 2.778414e-07 4.0036001e-07 1.6627649e-06 -1.2296007e-06 -0.0065524102 0 4575800 -0.0065524116 -0.0065524116 2.7351621e-07 3.9412264e-07 1.6366575e-06 -1.2102315e-06 -0.0065524116 0 4575900 -0.0065524129 -0.0065524129 2.692911e-07 3.8803436e-07 1.6111802e-06 -1.1913412e-06 -0.0065524129 0 4576000 -0.0065524142 -0.0065524142 2.6516352e-07 3.8209082e-07 1.5863141e-06 -1.1729143e-06 -0.0065524142 0 4576100 -0.0065524155 -0.0065524155 2.6113098e-07 3.7628783e-07 1.562041e-06 -1.1549359e-06 -0.0065524155 0 4576200 -0.0065524167 -0.0065524167 2.5719103e-07 3.706213e-07 1.5383434e-06 -1.1373916e-06 -0.0065524167 0 4576300 -0.006552418 -0.006552418 2.5334129e-07 3.650873e-07 1.5152043e-06 -1.1202678e-06 -0.006552418 0 4576400 -0.0065524192 -0.0065524192 2.4957943e-07 3.5968203e-07 1.4926074e-06 -1.1035511e-06 -0.0065524192 0 4576500 -0.0065524204 -0.0065524204 2.4590318e-07 3.5440176e-07 1.4705366e-06 -1.0872288e-06 -0.0065524204 0 4576600 -0.0065524216 -0.0065524216 2.4231031e-07 3.4924293e-07 1.4489766e-06 -1.0712887e-06 -0.0065524216 0 4576700 -0.0065524228 -0.0065524228 2.3879866e-07 3.4420209e-07 1.4279128e-06 -1.0557189e-06 -0.0065524228 0 4576800 -0.0065524239 -0.0065524239 2.3536613e-07 3.3927588e-07 1.4073306e-06 -1.0405081e-06 -0.0065524239 0 4576900 -0.0065524251 -0.0065524251 2.3201064e-07 3.3446104e-07 1.3872162e-06 -1.0256453e-06 -0.0065524251 0 4577000 -0.0065524262 -0.0065524262 2.287302e-07 3.2975444e-07 1.3675562e-06 -1.01112e-06 -0.0065524262 0 4577009 -0.0065524263 -0.0065524263 2.2843858e-07 3.2933605e-07 1.3658086e-06 -1.0098289e-06 -0.0065524263 0 Loop time of 44.0742 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655196645084 -0.00655242631383 -0.00655242632508 Force two-norm initial, final = 5.74908e-05 3.35357e-06 Force max component initial, final = 5.55332e-05 8.5765e-07 Final line search alpha, max atom move = 1 8.5765e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.438 | 39.438 | 39.438 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1108 | 1.1108 | 1.1108 | 0.0 | 2.52 Output | 0.0035596 | 0.0035596 | 0.0035596 | 0.0 | 0.01 Modify | 0.076431 | 0.076431 | 0.076431 | 0.0 | 0.17 Other | | 3.445 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4577009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4577009 -0.0065477711 -0.0065477711 0.0063252913 -0.0029656858 0.00068711476 0.021254445 -0.0065477711 0 4577100 -0.0065478074 -0.0065478074 1.3635217e-06 -1.0204611e-05 1.5009015e-05 -7.1383943e-07 -0.0065478074 0 4577200 -0.0065478253 -0.0065478253 1.3082207e-06 5.317561e-06 1.169949e-05 -1.3092388e-05 -0.0065478253 0 4577300 -0.0065478422 -0.0065478422 1.3153561e-06 5.1914771e-06 1.1320671e-05 -1.2566079e-05 -0.0065478422 0 4577400 -0.0065478583 -0.0065478583 1.319152e-06 5.0420686e-06 1.0977705e-05 -1.2062317e-05 -0.0065478583 0 4577500 -0.0065478736 -0.0065478736 1.3199236e-06 4.8975804e-06 1.0647445e-05 -1.1585254e-05 -0.0065478736 0 4577600 -0.0065478881 -0.0065478881 1.3179925e-06 4.7579129e-06 1.03293e-05 -1.1133235e-05 -0.0065478881 0 4577700 -0.0065479019 -0.0065479019 1.3136521e-06 4.6229012e-06 1.0022771e-05 -1.0704716e-05 -0.0065479019 0 4577800 -0.0065479151 -0.0065479151 1.3071699e-06 4.4923852e-06 9.7273834e-06 -1.0298259e-05 -0.0065479151 0 4577900 -0.0065479276 -0.0065479276 1.2987894e-06 4.3662101e-06 9.4426814e-06 -9.9125232e-06 -0.0065479276 0 4578000 -0.0065479395 -0.0065479395 1.2887326e-06 4.244226e-06 9.1682319e-06 -9.5462601e-06 -0.0065479395 0 4578100 -0.006547951 -0.006547951 1.2772014e-06 4.126288e-06 8.9036204e-06 -9.1983043e-06 -0.006547951 0 4578200 -0.0065479619 -0.0065479619 1.2643794e-06 4.0122559e-06 8.6484514e-06 -8.8675691e-06 -0.0065479619 0 4578300 -0.0065479723 -0.0065479723 1.2504336e-06 3.9019941e-06 8.4023465e-06 -8.5530398e-06 -0.0065479723 0 4578371 -0.0065479793 -0.0065479793 1.2400847e-06 3.8269838e-06 8.2352721e-06 -8.3420019e-06 -0.0065479793 0 Loop time of 6.01626 on 1 procs for 1362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654777109752 -0.00654797930927 -0.00654797930927 Force two-norm initial, final = 5.84668e-05 9.94243e-06 Force max component initial, final = 5.61807e-05 3.24918e-06 Final line search alpha, max atom move = 0.5 1.62459e-06 Iterations, force evaluations = 1362 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2484 | 5.2484 | 5.2484 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22861 | 0.22861 | 0.22861 | 0.0 | 3.80 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.02 Other | | 0.5373 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4578371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4578371 -0.006542898 -0.006542898 0.0069495238 -0.0026494927 0.00095246953 0.022545594 -0.006542898 0 4578400 -0.0065429328 -0.0065429328 0.00011188381 -0.0010257354 -0.00034450182 0.0017058886 -0.0065429328 0 4578500 -0.0065429786 -0.0065429786 9.4845053e-07 1.1621289e-05 1.9671969e-05 -2.8447907e-05 -0.0065429786 0 4578600 -0.0065430217 -0.0065430217 1.043172e-06 1.2484482e-05 1.8417477e-05 -2.7772443e-05 -0.0065430217 0 4578700 -0.0065430624 -0.0065430624 1.1283912e-06 1.208514e-05 1.7804323e-05 -2.6504289e-05 -0.0065430624 0 4578800 -0.0065431007 -0.0065431007 1.2019646e-06 1.1698556e-05 1.721843e-05 -2.5311092e-05 -0.0065431007 0 4578900 -0.006543137 -0.006543137 1.2650123e-06 1.1326787e-05 1.6656219e-05 -2.4187969e-05 -0.006543137 0 4579000 -0.0065431714 -0.0065431714 1.3185556e-06 1.0969212e-05 1.6116586e-05 -2.3130131e-05 -0.0065431714 0 4579100 -0.0065432039 -0.0065432039 1.3635241e-06 1.0625232e-05 1.5598491e-05 -2.2133151e-05 -0.0065432039 0 4579200 -0.0065432348 -0.0065432348 1.4007636e-06 1.0294275e-05 1.5100951e-05 -2.1192935e-05 -0.0065432348 0 4579300 -0.006543264 -0.006543264 1.4310439e-06 9.9757945e-06 1.4623033e-05 -2.0305696e-05 -0.006543264 0 4579400 -0.0065432918 -0.0065432918 1.455065e-06 9.6692713e-06 1.4163852e-05 -1.9467928e-05 -0.0065432918 0 4579500 -0.0065433182 -0.0065433182 1.4734641e-06 9.3742077e-06 1.3722568e-05 -1.8676384e-05 -0.0065433182 0 4579600 -0.0065433434 -0.0065433434 1.4868205e-06 9.0901292e-06 1.3298386e-05 -1.7928054e-05 -0.0065433434 0 4579700 -0.0065433673 -0.0065433673 1.4956609e-06 8.8165827e-06 1.2890549e-05 -1.7220149e-05 -0.0065433673 0 4579800 -0.0065433901 -0.0065433901 1.5004644e-06 8.5531352e-06 1.2498339e-05 -1.6550081e-05 -0.0065433901 0 4579900 -0.0065434119 -0.0065434119 1.5016663e-06 8.2993731e-06 1.2121071e-05 -1.5915445e-05 -0.0065434119 0 4580000 -0.0065434326 -0.0065434326 1.499662e-06 8.0549009e-06 1.1758098e-05 -1.5314013e-05 -0.0065434326 0 4580100 -0.0065434525 -0.0065434525 1.4948108e-06 7.8193408e-06 1.14088e-05 -1.4743709e-05 -0.0065434525 0 4580200 -0.0065434715 -0.0065434715 1.4874388e-06 7.5923316e-06 1.1072592e-05 -1.4202607e-05 -0.0065434715 0 4580300 -0.0065434897 -0.0065434897 1.477842e-06 7.3735278e-06 1.0748912e-05 -1.3688914e-05 -0.0065434897 0 4580400 -0.0065435071 -0.0065435071 1.4662889e-06 7.162599e-06 1.0437229e-05 -1.3200961e-05 -0.0065435071 0 4580500 -0.0065435238 -0.0065435238 1.4530229e-06 6.9592292e-06 1.0137036e-05 -1.2737196e-05 -0.0065435238 0 4580600 -0.0065435398 -0.0065435398 1.4382644e-06 6.7631161e-06 9.8478482e-06 -1.2296171e-05 -0.0065435398 0 4580700 -0.0065435552 -0.0065435552 1.4222131e-06 6.5739703e-06 9.569206e-06 -1.1876537e-05 -0.0065435552 0 4580800 -0.00654357 -0.00654357 1.4050496e-06 6.3915151e-06 9.30067e-06 -1.1477036e-05 -0.00654357 0 4580900 -0.0065435842 -0.0065435842 1.3869372e-06 6.2154855e-06 9.0418214e-06 -1.1096495e-05 -0.0065435842 0 4581000 -0.0065435979 -0.0065435979 1.3680233e-06 6.0456277e-06 8.7922606e-06 -1.0733818e-05 -0.0065435979 0 4581100 -0.0065436112 -0.0065436112 1.348441e-06 5.8816989e-06 8.5516066e-06 -1.0387983e-05 -0.0065436112 0 4581200 -0.0065436239 -0.0065436239 1.3283102e-06 5.7234667e-06 8.3194955e-06 -1.0058032e-05 -0.0065436239 0 4581300 -0.0065436362 -0.0065436362 1.3077389e-06 5.5707083e-06 8.09558e-06 -9.7430717e-06 -0.0065436362 0 4581400 -0.006543648 -0.006543648 1.2868241e-06 5.4232105e-06 7.8795286e-06 -9.4422668e-06 -0.006543648 0 4581500 -0.0065436595 -0.0065436595 1.265653e-06 5.2807688e-06 7.6710244e-06 -9.1548342e-06 -0.0065436595 0 4581600 -0.0065436706 -0.0065436706 1.2443036e-06 5.1431876e-06 7.4697648e-06 -8.8800415e-06 -0.0065436706 0 4581700 -0.0065436813 -0.0065436813 1.2228459e-06 5.0102793e-06 7.2754608e-06 -8.6172023e-06 -0.0065436813 0 4581800 -0.0065436917 -0.0065436917 1.2013422e-06 4.8818643e-06 7.0878359e-06 -8.3656735e-06 -0.0065436917 0 4581900 -0.0065437018 -0.0065437018 1.1798481e-06 4.7577702e-06 6.906626e-06 -8.1248517e-06 -0.0065437018 0 4582000 -0.0065437116 -0.0065437116 1.158413e-06 4.6378319e-06 6.7315783e-06 -7.8941711e-06 -0.0065437116 0 4582100 -0.0065437211 -0.0065437211 1.1370806e-06 4.5218912e-06 6.5624513e-06 -7.6731006e-06 -0.0065437211 0 4582200 -0.0065437303 -0.0065437303 1.1158896e-06 4.4097963e-06 6.3990139e-06 -7.4611414e-06 -0.0065437303 0 4582300 -0.0065437392 -0.0065437392 1.094874e-06 4.3014018e-06 6.2410448e-06 -7.2578247e-06 -0.0065437392 0 4582400 -0.0065437479 -0.0065437479 1.0740635e-06 4.1965681e-06 6.0883325e-06 -7.06271e-06 -0.0065437479 0 4582500 -0.0065437564 -0.0065437564 1.0534842e-06 4.0951613e-06 5.9406744e-06 -6.875383e-06 -0.0065437564 0 4582600 -0.0065437646 -0.0065437646 1.0331587e-06 3.9970533e-06 5.7978766e-06 -6.6954539e-06 -0.0065437646 0 4582700 -0.0065437726 -0.0065437726 1.0131061e-06 3.9021207e-06 5.6597532e-06 -6.5225555e-06 -0.0065437726 0 4582800 -0.0065437804 -0.0065437804 9.9334331e-07 3.8102456e-06 5.5261267e-06 -6.3563423e-06 -0.0065437804 0 4582900 -0.006543788 -0.006543788 9.7388414e-07 3.7213144e-06 5.3968265e-06 -6.1964885e-06 -0.006543788 0 4583000 -0.0065437955 -0.0065437955 9.5474032e-07 3.6352186e-06 5.2716894e-06 -6.042687e-06 -0.0065437955 0 4583100 -0.0065438027 -0.0065438027 9.3592147e-07 3.5518536e-06 5.1505591e-06 -5.8946483e-06 -0.0065438027 0 4583200 -0.0065438098 -0.0065438098 9.1743533e-07 3.4711193e-06 5.0332858e-06 -5.752099e-06 -0.0065438098 0 4583300 -0.0065438167 -0.0065438167 8.9928796e-07 3.3929194e-06 4.9197256e-06 -5.6147812e-06 -0.0065438167 0 4583400 -0.0065438234 -0.0065438234 8.8148388e-07 3.3171618e-06 4.809741e-06 -5.4824511e-06 -0.0065438234 0 4583500 -0.00654383 -0.00654383 8.6402629e-07 3.2437576e-06 4.7031998e-06 -5.3548785e-06 -0.00654383 0 4583600 -0.0065438365 -0.0065438365 8.4691713e-07 3.1726217e-06 4.5999753e-06 -5.2318456e-06 -0.0065438365 0 4583700 -0.0065438428 -0.0065438428 8.3015729e-07 3.1036723e-06 4.4999461e-06 -5.1131466e-06 -0.0065438428 0 4583800 -0.0065438489 -0.0065438489 8.1374667e-07 3.036831e-06 4.4029957e-06 -4.9985867e-06 -0.0065438489 0 4583900 -0.006543855 -0.006543855 7.9768433e-07 2.9720222e-06 4.3090121e-06 -4.8879814e-06 -0.006543855 0 4584000 -0.0065438609 -0.0065438609 7.8196857e-07 2.9091735e-06 4.2178881e-06 -4.781156e-06 -0.0065438609 0 4584100 -0.0065438667 -0.0065438667 7.6659699e-07 2.8482153e-06 4.1295207e-06 -4.677945e-06 -0.0065438667 0 4584200 -0.0065438724 -0.0065438724 7.5156663e-07 2.7890805e-06 4.043811e-06 -4.5781917e-06 -0.0065438724 0 4584300 -0.006543878 -0.006543878 7.3687399e-07 2.731705e-06 3.9606641e-06 -4.4817471e-06 -0.006543878 0 4584400 -0.0065438834 -0.0065438834 7.2251513e-07 2.6760268e-06 3.8799888e-06 -4.3884701e-06 -0.0065438834 0 4584500 -0.0065438888 -0.0065438888 7.0848571e-07 2.6219865e-06 3.8016975e-06 -4.2982269e-06 -0.0065438888 0 4584600 -0.006543894 -0.006543894 6.9478107e-07 2.5695271e-06 3.7257062e-06 -4.2108901e-06 -0.006543894 0 4584700 -0.0065438992 -0.0065438992 6.8139625e-07 2.5185935e-06 3.6519342e-06 -4.1263389e-06 -0.0065438992 0 4584800 -0.0065439043 -0.0065439043 6.6832603e-07 2.469133e-06 3.5803037e-06 -4.0444586e-06 -0.0065439043 0 4584900 -0.0065439093 -0.0065439093 6.5556503e-07 2.4210948e-06 3.5107402e-06 -3.9651399e-06 -0.0065439093 0 4585000 -0.0065439142 -0.0065439142 6.4310767e-07 2.3744301e-06 3.443172e-06 -3.8882791e-06 -0.0065439142 0 4585100 -0.006543919 -0.006543919 6.3094825e-07 2.3290917e-06 3.3775303e-06 -3.8137772e-06 -0.006543919 0 4585200 -0.0065439237 -0.0065439237 6.1908096e-07 2.2850346e-06 3.3137487e-06 -3.7415404e-06 -0.0065439237 0 4585300 -0.0065439283 -0.0065439283 6.0749992e-07 2.2422151e-06 3.2517636e-06 -3.671479e-06 -0.0065439283 0 4585400 -0.0065439329 -0.0065439329 5.9619921e-07 2.2005916e-06 3.1915138e-06 -3.6035078e-06 -0.0065439329 0 4585500 -0.0065439374 -0.0065439374 5.8517284e-07 2.1601236e-06 3.1329403e-06 -3.5375454e-06 -0.0065439374 0 4585600 -0.0065439418 -0.0065439418 5.7441482e-07 2.1207724e-06 3.0759866e-06 -3.4735145e-06 -0.0065439418 0 4585700 -0.0065439462 -0.0065439462 5.6391919e-07 2.0825007e-06 3.0205979e-06 -3.4113411e-06 -0.0065439462 0 4585800 -0.0065439505 -0.0065439505 5.5368e-07 2.0452726e-06 2.966722e-06 -3.3509546e-06 -0.0065439505 0 4585900 -0.0065439547 -0.0065439547 5.4369131e-07 2.0090534e-06 2.9143084e-06 -3.2922879e-06 -0.0065439547 0 4586000 -0.0065439588 -0.0065439588 5.3394722e-07 1.9738099e-06 2.8633085e-06 -3.2352767e-06 -0.0065439588 0 4586100 -0.0065439629 -0.0065439629 5.2444193e-07 1.93951e-06 2.8136754e-06 -3.1798597e-06 -0.0065439629 0 4586200 -0.006543967 -0.006543967 5.1516965e-07 1.9061228e-06 2.7653643e-06 -3.1259782e-06 -0.006543967 0 4586300 -0.0065439709 -0.0065439709 5.0612468e-07 1.8736185e-06 2.7183318e-06 -3.0735762e-06 -0.0065439709 0 4586400 -0.0065439749 -0.0065439749 4.9730142e-07 1.8419684e-06 2.6725361e-06 -3.0226003e-06 -0.0065439749 0 4586500 -0.0065439787 -0.0065439787 4.8869432e-07 1.811145e-06 2.6279371e-06 -2.9729991e-06 -0.0065439787 0 4586600 -0.0065439825 -0.0065439825 4.8029794e-07 1.7811215e-06 2.584496e-06 -2.9247237e-06 -0.0065439825 0 4586700 -0.0065439863 -0.0065439863 4.7210692e-07 1.7518725e-06 2.5421756e-06 -2.8777273e-06 -0.0065439863 0 4586800 -0.00654399 -0.00654399 4.6411601e-07 1.7233731e-06 2.5009398e-06 -2.8319649e-06 -0.00654399 0 4586900 -0.0065439936 -0.0065439936 4.5632003e-07 1.6955994e-06 2.4607542e-06 -2.7873935e-06 -0.0065439936 0 4587000 -0.0065439972 -0.0065439972 4.4871395e-07 1.6685286e-06 2.4215852e-06 -2.7439721e-06 -0.0065439972 0 4587100 -0.0065440008 -0.0065440008 4.4129277e-07 1.6421385e-06 2.3834009e-06 -2.7016611e-06 -0.0065440008 0 4587200 -0.0065440043 -0.0065440043 4.3405168e-07 1.6164077e-06 2.34617e-06 -2.6604227e-06 -0.0065440043 0 4587300 -0.0065440077 -0.0065440077 4.2698591e-07 1.5913156e-06 2.3098629e-06 -2.6202207e-06 -0.0065440077 0 4587400 -0.0065440111 -0.0065440111 4.2009083e-07 1.5668423e-06 2.2744505e-06 -2.5810204e-06 -0.0065440111 0 4587500 -0.0065440145 -0.0065440145 4.1336189e-07 1.5429687e-06 2.2399052e-06 -2.5427883e-06 -0.0065440145 0 4587600 -0.0065440178 -0.0065440178 4.0679467e-07 1.5196763e-06 2.2062002e-06 -2.5054925e-06 -0.0065440178 0 4587700 -0.0065440211 -0.0065440211 4.0038482e-07 1.4969472e-06 2.1733095e-06 -2.4691023e-06 -0.0065440211 0 4587800 -0.0065440244 -0.0065440244 3.9412815e-07 1.4747643e-06 2.1412082e-06 -2.4335881e-06 -0.0065440244 0 4587900 -0.0065440276 -0.0065440276 3.8802054e-07 1.4531109e-06 2.1098723e-06 -2.3989216e-06 -0.0065440276 0 4588000 -0.0065440307 -0.0065440307 3.8205794e-07 1.4319709e-06 2.0792786e-06 -2.3650756e-06 -0.0065440307 0 4588100 -0.0065440339 -0.0065440339 3.7623647e-07 1.4113289e-06 2.0494045e-06 -2.332024e-06 -0.0065440339 0 4588200 -0.0065440369 -0.0065440369 3.7055229e-07 1.3911699e-06 2.0202285e-06 -2.2997415e-06 -0.0065440369 0 4588300 -0.00654404 -0.00654404 3.6500171e-07 1.3714796e-06 1.9917297e-06 -2.2682041e-06 -0.00654404 0 4588371 -0.0065440421 -0.0065440421 3.611399e-07 1.3577763e-06 1.9718955e-06 -2.2462521e-06 -0.0065440421 0 Loop time of 43.8553 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654289798849 -0.00654404211097 -0.00654404214105 Force two-norm initial, final = 6.40219e-05 5.4847e-06 Force max component initial, final = 5.96166e-05 1.38991e-06 Final line search alpha, max atom move = 1 1.38991e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.622 | 39.622 | 39.622 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0369 | 1.0369 | 1.0369 | 0.0 | 2.36 Output | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.01 Modify | 0.031534 | 0.031534 | 0.031534 | 0.0 | 0.07 Other | | 3.161 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4588371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4588371 -0.0065404165 -0.0065404165 0.0050375174 -0.0031793218 0.00044959947 0.017842274 -0.0065404165 0 4588400 -0.0065404354 -0.0065404354 8.3030954e-05 -0.00090737245 -0.00024161129 0.0013980766 -0.0065404354 0 4588500 -0.006540453 -0.006540453 1.8745734e-06 8.1649588e-06 1.1020022e-05 -1.3561261e-05 -0.006540453 0 4588600 -0.0065404696 -0.0065404696 1.8506308e-06 9.0707848e-06 1.0061921e-05 -1.3580813e-05 -0.0065404696 0 4588700 -0.0065404855 -0.0065404855 1.8275744e-06 8.8049553e-06 9.7605158e-06 -1.3082748e-05 -0.0065404855 0 4588800 -0.0065405007 -0.0065405007 1.8030429e-06 8.5464078e-06 9.4725891e-06 -1.2609868e-05 -0.0065405007 0 4588900 -0.0065405153 -0.0065405153 1.7772611e-06 8.2973341e-06 9.1953073e-06 -1.2160858e-05 -0.0065405153 0 4589000 -0.0065405292 -0.0065405292 1.7504333e-06 8.0573526e-06 8.9282222e-06 -1.1734275e-05 -0.0065405292 0 4589100 -0.0065405426 -0.0065405426 1.7227436e-06 7.8260923e-06 8.6709126e-06 -1.1328774e-05 -0.0065405426 0 4589200 -0.0065405555 -0.0065405555 1.6943577e-06 7.6031986e-06 8.4229762e-06 -1.0943102e-05 -0.0065405555 0 4589300 -0.0065405679 -0.0065405679 1.6654244e-06 7.388333e-06 8.1840291e-06 -1.0576089e-05 -0.0065405679 0 4589400 -0.0065405798 -0.0065405798 1.6360772e-06 7.1811716e-06 7.9537047e-06 -1.0226645e-05 -0.0065405798 0 4589500 -0.0065405912 -0.0065405912 1.6064358e-06 6.9814049e-06 7.7316528e-06 -9.8937503e-06 -0.0065405912 0 4589600 -0.0065406023 -0.0065406023 1.5766071e-06 6.7887369e-06 7.5175386e-06 -9.5764543e-06 -0.0065406023 0 4589700 -0.0065406129 -0.0065406129 1.5466866e-06 6.6028846e-06 7.3110426e-06 -9.2738674e-06 -0.0065406129 0 4589800 -0.0065406232 -0.0065406232 1.5167593e-06 6.4235772e-06 7.1118589e-06 -8.9851583e-06 -0.0065406232 0 4589900 -0.0065406331 -0.0065406331 1.4869006e-06 6.2505555e-06 6.9196955e-06 -8.7095493e-06 -0.0065406331 0 4590000 -0.0065406428 -0.0065406428 1.4571773e-06 6.0835718e-06 6.7342727e-06 -8.4463126e-06 -0.0065406428 0 4590100 -0.0065406521 -0.0065406521 1.4276484e-06 5.9223887e-06 6.5553235e-06 -8.1947669e-06 -0.0065406521 0 4590200 -0.0065406611 -0.0065406611 1.3983658e-06 5.766779e-06 6.382592e-06 -7.9542736e-06 -0.0065406611 0 4590300 -0.0065406698 -0.0065406698 1.3693748e-06 5.6165254e-06 6.2158337e-06 -7.7242347e-06 -0.0065406698 0 4590400 -0.0065406783 -0.0065406783 1.3407149e-06 5.4714194e-06 6.0548144e-06 -7.504089e-06 -0.0065406783 0 4590500 -0.0065406865 -0.0065406865 1.3124205e-06 5.3312618e-06 5.8993101e-06 -7.2933105e-06 -0.0065406865 0 4590600 -0.0065406945 -0.0065406945 1.2845208e-06 5.1958614e-06 5.7491062e-06 -7.0914051e-06 -0.0065406945 0 4590700 -0.0065407023 -0.0065407023 1.2570411e-06 5.0650351e-06 5.6039974e-06 -6.8979092e-06 -0.0065407023 0 4590800 -0.0065407098 -0.0065407098 1.2300025e-06 4.9386077e-06 5.4637868e-06 -6.712387e-06 -0.0065407098 0 4590900 -0.0065407172 -0.0065407172 1.2034227e-06 4.8164111e-06 5.3282861e-06 -6.5344291e-06 -0.0065407172 0 4591000 -0.0065407244 -0.0065407244 1.1773162e-06 4.6982841e-06 5.1973148e-06 -6.3636505e-06 -0.0065407244 0 4591100 -0.0065407314 -0.0065407314 1.1516945e-06 4.5840724e-06 5.0707e-06 -6.1996889e-06 -0.0065407314 0 4591200 -0.0065407382 -0.0065407382 1.1265668e-06 4.4736279e-06 4.9482759e-06 -6.0422034e-06 -0.0065407382 0 4591300 -0.0065407448 -0.0065407448 1.1019398e-06 4.3668086e-06 4.8298836e-06 -5.8908729e-06 -0.0065407448 0 4591400 -0.0065407513 -0.0065407513 1.0778181e-06 4.2634784e-06 4.715371e-06 -5.7453951e-06 -0.0065407513 0 4591500 -0.0065407577 -0.0065407577 1.0542047e-06 4.1635068e-06 4.604592e-06 -5.6054849e-06 -0.0065407577 0 4591600 -0.0065407639 -0.0065407639 1.0311006e-06 4.0667685e-06 4.4974067e-06 -5.4708735e-06 -0.0065407639 0 4591700 -0.0065407699 -0.0065407699 1.0085056e-06 3.9731434e-06 4.3936808e-06 -5.3413073e-06 -0.0065407699 0 4591800 -0.0065407759 -0.0065407759 9.8641818e-07 3.8825161e-06 4.2932855e-06 -5.2165471e-06 -0.0065407759 0 4591900 -0.0065407817 -0.0065407817 9.6483556e-07 3.794776e-06 4.1960974e-06 -5.0963667e-06 -0.0065407817 0 4592000 -0.0065407874 -0.0065407874 9.4375402e-07 3.7098169e-06 4.101998e-06 -4.9805529e-06 -0.0065407874 0 4592100 -0.006540793 -0.006540793 9.2316891e-07 3.627537e-06 4.0108736e-06 -4.8689039e-06 -0.006540793 0 4592200 -0.0065407984 -0.0065407984 9.0307485e-07 3.5478383e-06 3.922615e-06 -4.7612288e-06 -0.0065407984 0 4592300 -0.0065408038 -0.0065408038 8.8346574e-07 3.4706269e-06 3.8371175e-06 -4.6573472e-06 -0.0065408038 0 4592400 -0.006540809 -0.006540809 8.6433494e-07 3.3958127e-06 3.7542806e-06 -4.5570885e-06 -0.006540809 0 4592500 -0.0065408142 -0.0065408142 8.4567527e-07 3.3233089e-06 3.6740077e-06 -4.4602908e-06 -0.0065408142 0 4592600 -0.0065408193 -0.0065408193 8.2747915e-07 3.2530324e-06 3.5962062e-06 -4.3668012e-06 -0.0065408193 0 4592700 -0.0065408243 -0.0065408243 8.0973865e-07 3.1849033e-06 3.5207871e-06 -4.2764744e-06 -0.0065408243 0 4592800 -0.0065408292 -0.0065408292 7.9244551e-07 3.1188448e-06 3.4476648e-06 -4.189173e-06 -0.0065408292 0 4592900 -0.006540834 -0.006540834 7.7559128e-07 3.0547831e-06 3.3767573e-06 -4.1047665e-06 -0.006540834 0 4593000 -0.0065408387 -0.0065408387 7.5916726e-07 2.9926473e-06 3.3079856e-06 -4.0231311e-06 -0.0065408387 0 4593100 -0.0065408434 -0.0065408434 7.4316467e-07 2.9323693e-06 3.2412741e-06 -3.9441494e-06 -0.0065408434 0 4593200 -0.0065408479 -0.0065408479 7.2757456e-07 2.8738836e-06 3.1765498e-06 -3.8677097e-06 -0.0065408479 0 4593300 -0.0065408524 -0.0065408524 7.1238796e-07 2.8171273e-06 3.1137428e-06 -3.7937062e-06 -0.0065408524 0 4593400 -0.0065408569 -0.0065408569 6.9759585e-07 2.7620398e-06 3.0527857e-06 -3.722038e-06 -0.0065408569 0 4593500 -0.0065408612 -0.0065408612 6.8318917e-07 2.7085631e-06 2.9936139e-06 -3.6526095e-06 -0.0065408612 0 4593600 -0.0065408655 -0.0065408655 6.6915892e-07 2.6566411e-06 2.9361653e-06 -3.5853296e-06 -0.0065408655 0 4593700 -0.0065408698 -0.0065408698 6.5549612e-07 2.60622e-06 2.8803799e-06 -3.5201116e-06 -0.0065408698 0 4593800 -0.0065408739 -0.0065408739 6.4219183e-07 2.5572481e-06 2.8262004e-06 -3.456873e-06 -0.0065408739 0 4593900 -0.0065408781 -0.0065408781 6.2923721e-07 2.5096756e-06 2.7735715e-06 -3.3955354e-06 -0.0065408781 0 4594000 -0.0065408821 -0.0065408821 6.1662352e-07 2.4634546e-06 2.7224399e-06 -3.3360239e-06 -0.0065408821 0 4594100 -0.0065408861 -0.0065408861 6.0434208e-07 2.418539e-06 2.6727544e-06 -3.2782672e-06 -0.0065408861 0 4594200 -0.0065408901 -0.0065408901 5.9238437e-07 2.3748846e-06 2.6244659e-06 -3.2221974e-06 -0.0065408901 0 4594300 -0.006540894 -0.006540894 5.8074198e-07 2.3324486e-06 2.5775271e-06 -3.1677497e-06 -0.006540894 0 4594400 -0.0065408978 -0.0065408978 5.6940663e-07 2.2911899e-06 2.5318922e-06 -3.1148622e-06 -0.0065408978 0 4594500 -0.0065409016 -0.0065409016 5.5837017e-07 2.2510691e-06 2.4875174e-06 -3.063476e-06 -0.0065409016 0 4594600 -0.0065409053 -0.0065409053 5.4762462e-07 2.212048e-06 2.4443605e-06 -3.0135347e-06 -0.0065409053 0 4594700 -0.006540909 -0.006540909 5.3716215e-07 2.1740901e-06 2.4023809e-06 -2.9649845e-06 -0.006540909 0 4594800 -0.0065409127 -0.0065409127 5.2697507e-07 2.13716e-06 2.3615393e-06 -2.9177741e-06 -0.0065409127 0 4594900 -0.0065409163 -0.0065409163 5.1705587e-07 2.1012238e-06 2.3217982e-06 -2.8718544e-06 -0.0065409163 0 4595000 -0.0065409199 -0.0065409199 5.0739717e-07 2.0662488e-06 2.2831211e-06 -2.8271784e-06 -0.0065409199 0 4595100 -0.0065409234 -0.0065409234 4.9799179e-07 2.0322033e-06 2.2454732e-06 -2.7837012e-06 -0.0065409234 0 4595200 -0.0065409268 -0.0065409268 4.8883268e-07 1.9990572e-06 2.2088208e-06 -2.7413799e-06 -0.0065409268 0 4595300 -0.0065409303 -0.0065409303 4.7991298e-07 1.966781e-06 2.1731314e-06 -2.7001735e-06 -0.0065409303 0 4595400 -0.0065409337 -0.0065409337 4.7122598e-07 1.9353466e-06 2.1383738e-06 -2.6600425e-06 -0.0065409337 0 4595500 -0.006540937 -0.006540937 4.6276513e-07 1.9047268e-06 2.1045179e-06 -2.6209493e-06 -0.006540937 0 4595600 -0.0065409404 -0.0065409404 4.5452406e-07 1.8748956e-06 2.0715346e-06 -2.5828579e-06 -0.0065409404 0 4595700 -0.0065409436 -0.0065409436 4.4649655e-07 1.8458275e-06 2.0393959e-06 -2.5457338e-06 -0.0065409436 0 4595800 -0.0065409469 -0.0065409469 4.3867653e-07 1.8174983e-06 2.008075e-06 -2.5095437e-06 -0.0065409469 0 4595900 -0.0065409501 -0.0065409501 4.3105811e-07 1.7898846e-06 1.9775457e-06 -2.4742559e-06 -0.0065409501 0 4596000 -0.0065409533 -0.0065409533 4.2363554e-07 1.7629636e-06 1.9477831e-06 -2.4398401e-06 -0.0065409533 0 4596100 -0.0065409564 -0.0065409564 4.1640322e-07 1.7367137e-06 1.918763e-06 -2.406267e-06 -0.0065409564 0 4596200 -0.0065409595 -0.0065409595 4.0935573e-07 1.7111137e-06 1.890462e-06 -2.3735085e-06 -0.0065409595 0 4596300 -0.0065409626 -0.0065409626 4.0248775e-07 1.6861434e-06 1.8628577e-06 -2.3415379e-06 -0.0065409626 0 4596400 -0.0065409656 -0.0065409656 3.9579416e-07 1.6617832e-06 1.8359285e-06 -2.3103292e-06 -0.0065409656 0 4596500 -0.0065409686 -0.0065409686 3.8926995e-07 1.6380142e-06 1.8096533e-06 -2.2798577e-06 -0.0065409686 0 4596600 -0.0065409716 -0.0065409716 3.8291025e-07 1.6148183e-06 1.7840121e-06 -2.2500996e-06 -0.0065409716 0 4596700 -0.0065409746 -0.0065409746 3.7671033e-07 1.5921777e-06 1.7589853e-06 -2.221032e-06 -0.0065409746 0 4596800 -0.0065409775 -0.0065409775 3.7066562e-07 1.5700756e-06 1.7345542e-06 -2.192633e-06 -0.0065409775 0 4596900 -0.0065409804 -0.0065409804 3.6477164e-07 1.5484956e-06 1.7107006e-06 -2.1648813e-06 -0.0065409804 0 4597000 -0.0065409832 -0.0065409832 3.5902408e-07 1.5274219e-06 1.687407e-06 -2.1377567e-06 -0.0065409832 0 4597100 -0.0065409861 -0.0065409861 3.5341871e-07 1.5068392e-06 1.6646565e-06 -2.1112396e-06 -0.0065409861 0 4597200 -0.0065409889 -0.0065409889 3.4795147e-07 1.4867327e-06 1.6424328e-06 -2.0853112e-06 -0.0065409889 0 4597300 -0.0065409917 -0.0065409917 3.4261839e-07 1.4670883e-06 1.6207202e-06 -2.0599534e-06 -0.0065409917 0 4597400 -0.0065409944 -0.0065409944 3.3741562e-07 1.4478922e-06 1.5995034e-06 -2.0351488e-06 -0.0065409944 0 4597500 -0.0065409971 -0.0065409971 3.3233943e-07 1.4291312e-06 1.5787678e-06 -2.0108806e-06 -0.0065409971 0 4597600 -0.0065409998 -0.0065409998 3.273862e-07 1.4107923e-06 1.5584991e-06 -1.9871328e-06 -0.0065409998 0 4597700 -0.0065410025 -0.0065410025 3.2255241e-07 1.3928633e-06 1.5386836e-06 -1.9638896e-06 -0.0065410025 0 4597800 -0.0065410052 -0.0065410052 3.1783465e-07 1.3753321e-06 1.5193081e-06 -1.9411363e-06 -0.0065410052 0 4597900 -0.0065410078 -0.0065410078 3.132296e-07 1.3581872e-06 1.5003598e-06 -1.9188582e-06 -0.0065410078 0 4598000 -0.0065410104 -0.0065410104 3.0873408e-07 1.3414174e-06 1.4818264e-06 -1.8970416e-06 -0.0065410104 0 4598100 -0.006541013 -0.006541013 3.0434495e-07 1.325012e-06 1.4636958e-06 -1.8756729e-06 -0.006541013 0 4598200 -0.0065410155 -0.0065410155 3.000592e-07 1.3089604e-06 1.4459565e-06 -1.8547393e-06 -0.0065410155 0 4598300 -0.0065410181 -0.0065410181 2.958739e-07 1.2932526e-06 1.4285974e-06 -1.8342283e-06 -0.0065410181 0 4598371 -0.0065410199 -0.0065410199 2.9296174e-07 1.2823034e-06 1.4164972e-06 -1.8199153e-06 -0.0065410199 0 Loop time of 44.0251 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654041645206 -0.00654101984791 -0.00654101987301 Force two-norm initial, final = 4.98529e-05 5.00935e-06 Force max component initial, final = 4.72027e-05 1.17337e-06 Final line search alpha, max atom move = 1 1.17337e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.425 | 39.425 | 39.425 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2731 | 1.2731 | 1.2731 | 0.0 | 2.89 Output | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.05 Modify | 0.047632 | 0.047632 | 0.047632 | 0.0 | 0.11 Other | | 3.256 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4598371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4598371 -0.0065377179 -0.0065377179 0.0046888888 -0.0023533871 0.00067433575 0.015745718 -0.0065377179 0 4598400 -0.0065377322 -0.0065377322 7.7550409e-05 -0.00076229776 -0.00021491829 0.0012098673 -0.0065377322 0 4598500 -0.006537745 -0.006537745 1.9764737e-06 8.0138171e-06 8.7866578e-06 -1.0871054e-05 -0.006537745 0 4598600 -0.0065377571 -0.0065377571 1.9396045e-06 8.7263958e-06 8.0255911e-06 -1.0933173e-05 -0.0065377571 0 4598700 -0.0065377688 -0.0065377688 1.9043633e-06 8.4759552e-06 7.7917768e-06 -1.0554642e-05 -0.0065377688 0 4598800 -0.0065377799 -0.0065377799 1.8688005e-06 8.2325604e-06 7.5682896e-06 -1.0194448e-05 -0.0065377799 0 4598900 -0.0065377907 -0.0065377907 1.8330403e-06 7.9979607e-06 7.3528514e-06 -9.8516912e-06 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1.3511279e-06 1.2383121e-06 -1.707711e-06 -0.0065381946 0 4608200 -0.0065381969 -0.0065381969 2.8974767e-07 1.3355073e-06 1.2239525e-06 -1.6902168e-06 -0.0065381969 0 4608300 -0.0065381992 -0.0065381992 2.8568306e-07 1.3202182e-06 1.2098982e-06 -1.6730672e-06 -0.0065381992 0 4608371 -0.0065382009 -0.0065382009 2.8285477e-07 1.3095589e-06 1.2001002e-06 -1.6610948e-06 -0.0065382009 0 Loop time of 43.8998 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653771794984 -0.00653820085386 -0.00653820087687 Force two-norm initial, final = 4.37345e-05 4.79629e-06 Force max component initial, final = 4.16714e-05 1.05875e-06 Final line search alpha, max atom move = 1 1.05875e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1296 | 1.1296 | 1.1296 | 0.0 | 2.57 Output | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.09 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.20 Other | | 3.08 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4608371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4608371 -0.0065352258 -0.0065352258 0.0042985289 -0.0012916413 0.00073820138 0.013449027 -0.0065352258 0 4608400 -0.0065352359 -0.0065352359 7.110407e-05 -0.00057790301 -0.00021568449 0.0010068997 -0.0065352359 0 4608500 -0.0065352453 -0.0065352453 1.9043845e-06 7.4418211e-06 6.8853222e-06 -8.6139898e-06 -0.0065352453 0 4608600 -0.0065352543 -0.0065352543 1.8632302e-06 7.8908222e-06 6.395326e-06 -8.6964576e-06 -0.0065352543 0 4608700 -0.0065352629 -0.0065352629 1.8239484e-06 7.6716149e-06 6.2162571e-06 -8.4160269e-06 -0.0065352629 0 4608800 -0.0065352713 -0.0065352713 1.7850131e-06 7.4588232e-06 6.0446988e-06 -8.1484826e-06 -0.0065352713 0 4608900 -0.0065352793 -0.0065352793 1.7464823e-06 7.253546e-06 5.8791422e-06 -7.8932413e-06 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0 4614500 -0.0065355269 -0.0065355269 5.0891656e-07 2.1419793e-06 1.7381647e-06 -2.3533943e-06 -0.0065355269 0 4614600 -0.0065355297 -0.0065355297 4.9929593e-07 2.1076729e-06 1.7102757e-06 -2.3200609e-06 -0.0065355297 0 4614700 -0.0065355325 -0.0065355325 4.8992901e-07 2.0742718e-06 1.6831221e-06 -2.2876069e-06 -0.0065355325 0 4614800 -0.0065355353 -0.0065355353 4.8080853e-07 2.0417468e-06 1.6566803e-06 -2.2560015e-06 -0.0065355353 0 4614900 -0.0065355381 -0.0065355381 4.7192735e-07 2.0100697e-06 1.6309274e-06 -2.2252151e-06 -0.0065355381 0 4615000 -0.0065355408 -0.0065355408 4.6327858e-07 1.9792134e-06 1.6058414e-06 -2.1952191e-06 -0.0065355408 0 4615100 -0.0065355435 -0.0065355435 4.5485551e-07 1.9491517e-06 1.5814012e-06 -2.1659864e-06 -0.0065355435 0 4615200 -0.0065355462 -0.0065355462 4.466516e-07 1.9198593e-06 1.5575863e-06 -2.1374908e-06 -0.0065355462 0 4615300 -0.0065355488 -0.0065355488 4.3866051e-07 1.891312e-06 1.5343769e-06 -2.1097073e-06 -0.0065355488 0 4615400 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3.6918272e-07 1.6420355e-06 1.3317088e-06 -1.8661962e-06 -0.0065355743 0 4616400 -0.0065355767 -0.0065355767 3.6316264e-07 1.6203013e-06 1.3140386e-06 -1.844852e-06 -0.0065355767 0 4616500 -0.0065355792 -0.0065355792 3.5729216e-07 1.5990786e-06 1.2967845e-06 -1.8239867e-06 -0.0065355792 0 4616600 -0.0065355816 -0.0065355816 3.5156698e-07 1.5783522e-06 1.279934e-06 -1.8035852e-06 -0.0065355816 0 4616700 -0.0065355839 -0.0065355839 3.4598291e-07 1.558107e-06 1.2634749e-06 -1.7836332e-06 -0.0065355839 0 4616800 -0.0065355863 -0.0065355863 3.4053591e-07 1.5383289e-06 1.2473957e-06 -1.7641169e-06 -0.0065355863 0 4616900 -0.0065355887 -0.0065355887 3.3522203e-07 1.5190039e-06 1.2316851e-06 -1.745023e-06 -0.0065355887 0 4617000 -0.006535591 -0.006535591 3.3003748e-07 1.5001188e-06 1.2163322e-06 -1.7263386e-06 -0.006535591 0 4617100 -0.0065355933 -0.0065355933 3.2497853e-07 1.4816604e-06 1.2013266e-06 -1.7080514e-06 -0.0065355933 0 4617200 -0.0065355956 -0.0065355956 3.2004161e-07 1.4636164e-06 1.186658e-06 -1.6901495e-06 -0.0065355956 0 4617300 -0.0065355979 -0.0065355979 3.1522324e-07 1.4459746e-06 1.1723166e-06 -1.6726215e-06 -0.0065355979 0 4617400 -0.0065356002 -0.0065356002 3.1052004e-07 1.4287233e-06 1.158293e-06 -1.6554562e-06 -0.0065356002 0 4617500 -0.0065356024 -0.0065356024 3.0592875e-07 1.4118514e-06 1.1445779e-06 -1.638643e-06 -0.0065356024 0 4617600 -0.0065356046 -0.0065356046 3.0144619e-07 1.3953478e-06 1.1311625e-06 -1.6221717e-06 -0.0065356046 0 4617700 -0.0065356069 -0.0065356069 2.9706928e-07 1.379202e-06 1.1180382e-06 -1.6060323e-06 -0.0065356069 0 4617800 -0.0065356091 -0.0065356091 2.9279505e-07 1.3634038e-06 1.1051967e-06 -1.5902153e-06 -0.0065356091 0 4617900 -0.0065356113 -0.0065356113 2.8862061e-07 1.3479433e-06 1.09263e-06 -1.5747114e-06 -0.0065356113 0 4618000 -0.0065356134 -0.0065356134 2.8454313e-07 1.3328109e-06 1.0803302e-06 -1.5595117e-06 -0.0065356134 0 4618100 -0.0065356156 -0.0065356156 2.8055993e-07 1.3179975e-06 1.06829e-06 -1.5446077e-06 -0.0065356156 0 4618200 -0.0065356177 -0.0065356177 2.7666836e-07 1.303494e-06 1.056502e-06 -1.529991e-06 -0.0065356177 0 4618300 -0.0065356199 -0.0065356199 2.7286586e-07 1.2892919e-06 1.0449592e-06 -1.5156535e-06 -0.0065356199 0 4618371 -0.0065356214 -0.0065356214 2.7021879e-07 1.2793867e-06 1.0369089e-06 -1.5056393e-06 -0.0065356214 0 Loop time of 43.9788 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653522577483 -0.00653562136187 -0.00653562138304 Force two-norm initial, final = 3.71676e-05 4.60088e-06 Force max component initial, final = 3.56055e-05 9.64859e-07 Final line search alpha, max atom move = 1 9.64859e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.502 | 39.502 | 39.502 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1797 | 1.1797 | 1.1797 | 0.0 | 2.68 Output | 0.0035334 | 0.0035334 | 0.0035334 | 0.0 | 0.01 Modify | 0.064301 | 0.064301 | 0.064301 | 0.0 | 0.15 Other | | 3.23 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4618371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4618371 -0.0065337061 -0.0065337061 0.0027951352 -0.0015037645 0.00042182076 0.0094673492 -0.0065337061 0 4618400 -0.0065337117 -0.0065337117 4.692457e-05 -0.00046502324 -0.0001229632 0.00072876015 -0.0065337117 0 4618500 -0.0065337178 -0.0065337178 1.6290695e-06 5.8826162e-06 5.1319172e-06 -6.1273249e-06 -0.0065337178 0 4618600 -0.0065337237 -0.0065337237 1.5906456e-06 6.3073151e-06 4.6750059e-06 -6.2103843e-06 -0.0065337237 0 4618700 -0.0065337294 -0.0065337294 1.5539756e-06 6.1409995e-06 4.5501526e-06 -6.0292252e-06 -0.0065337294 0 4618800 -0.0065337349 -0.0065337349 1.5180041e-06 5.9791157e-06 4.4307088e-06 -5.8558124e-06 -0.0065337349 0 4618900 -0.0065337403 -0.0065337403 1.4827421e-06 5.8227581e-06 4.3153033e-06 -5.6898351e-06 -0.0065337403 0 4619000 -0.0065337455 -0.0065337455 1.4481983e-06 5.671719e-06 4.2037819e-06 -5.530906e-06 -0.0065337455 0 4619100 -0.0065337505 -0.0065337505 1.4143782e-06 5.5257961e-06 4.0959995e-06 -5.3786609e-06 -0.0065337505 0 4619200 -0.0065337555 -0.0065337555 1.3812852e-06 5.3847957e-06 3.991817e-06 -5.2327572e-06 -0.0065337555 0 4619300 -0.0065337603 -0.0065337603 1.34892e-06 5.2485316e-06 3.8911011e-06 -5.0928726e-06 -0.0065337603 0 4619400 -0.006533765 -0.006533765 1.3172818e-06 5.1168256e-06 3.7937233e-06 -4.9587034e-06 -0.006533765 0 4619500 -0.0065337696 -0.0065337696 1.2863678e-06 4.9895067e-06 3.6995605e-06 -4.8299638e-06 -0.0065337696 0 4619600 -0.006533774 -0.006533774 1.2561737e-06 4.8664107e-06 3.6084945e-06 -4.7063843e-06 -0.006533774 0 4619700 -0.0065337784 -0.0065337784 1.2266937e-06 4.7473802e-06 3.5204116e-06 -4.5877109e-06 -0.0065337784 0 4619800 -0.0065337826 -0.0065337826 1.1979209e-06 4.6322642e-06 3.4352026e-06 -4.4737041e-06 -0.0065337826 0 4619900 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-0.0065338209 9.4697666e-07 3.6671919e-06 2.7200051e-06 -3.546267e-06 -0.0065338209 0 4620900 -0.0065338243 -0.0065338243 9.2531002e-07 3.5867299e-06 2.6603105e-06 -3.4711104e-06 -0.0065338243 0 4621000 -0.0065338277 -0.0065338277 9.0421695e-07 3.5087766e-06 2.6024681e-06 -3.3985938e-06 -0.0065338277 0 4621100 -0.0065338311 -0.0065338311 8.8368456e-07 3.4332426e-06 2.5464123e-06 -3.3286012e-06 -0.0065338311 0 4621200 -0.0065338344 -0.0065338344 8.6369997e-07 3.3600419e-06 2.4920802e-06 -3.2610222e-06 -0.0065338344 0 4621300 -0.0065338376 -0.0065338376 8.442503e-07 3.2890917e-06 2.4394115e-06 -3.1957523e-06 -0.0065338376 0 4621400 -0.0065338408 -0.0065338408 8.2532276e-07 3.2203127e-06 2.3883478e-06 -3.1326922e-06 -0.0065338408 0 4621500 -0.006533844 -0.006533844 8.069046e-07 3.1536284e-06 2.3388331e-06 -3.0717477e-06 -0.006533844 0 4621600 -0.0065338471 -0.0065338471 7.8898324e-07 3.0889653e-06 2.2908135e-06 -3.0128291e-06 -0.0065338471 0 4621700 -0.0065338502 -0.0065338502 7.7154615e-07 3.0262526e-06 2.2442371e-06 -2.9558513e-06 -0.0065338502 0 4621800 -0.0065338532 -0.0065338532 7.5458102e-07 2.9654225e-06 2.199054e-06 -2.9007334e-06 -0.0065338532 0 4621900 -0.0065338562 -0.0065338562 7.3807566e-07 2.9064094e-06 2.1552161e-06 -2.8473984e-06 -0.0065338562 0 4622000 -0.0065338592 -0.0065338592 7.2201809e-07 2.8491503e-06 2.1126771e-06 -2.7957731e-06 -0.0065338592 0 4622100 -0.0065338621 -0.0065338621 7.0639647e-07 2.7935848e-06 2.0713925e-06 -2.7457878e-06 -0.0065338621 0 4622200 -0.006533865 -0.006533865 6.9119921e-07 2.7396544e-06 2.0313193e-06 -2.6973761e-06 -0.006533865 0 4622300 -0.0065338679 -0.0065338679 6.7641491e-07 2.6873032e-06 1.9924163e-06 -2.6504748e-06 -0.0065338679 0 4622400 -0.0065338707 -0.0065338707 6.6203237e-07 2.636477e-06 1.9546437e-06 -2.6050236e-06 -0.0065338707 0 4622500 -0.0065338735 -0.0065338735 6.4804066e-07 2.5871239e-06 1.9179632e-06 -2.5609652e-06 -0.0065338735 0 4622600 -0.0065338762 -0.0065338762 6.34429e-07 2.5391939e-06 1.8823379e-06 -2.5182448e-06 -0.0065338762 0 4622700 -0.006533879 -0.006533879 6.2118689e-07 2.4926386e-06 1.8477322e-06 -2.4768101e-06 -0.006533879 0 4622800 -0.0065338817 -0.0065338817 6.0830406e-07 2.4474117e-06 1.814112e-06 -2.4366115e-06 -0.0065338817 0 4622900 -0.0065338844 -0.0065338844 5.9577045e-07 2.4034685e-06 1.7814441e-06 -2.3976013e-06 -0.0065338844 0 4623000 -0.006533887 -0.006533887 5.8357624e-07 2.360766e-06 1.7496969e-06 -2.3597341e-06 -0.006533887 0 4623100 -0.0065338897 -0.0065338897 5.7171186e-07 2.3192626e-06 1.7188396e-06 -2.3229666e-06 -0.0065338897 0 4623200 -0.0065338923 -0.0065338923 5.6016795e-07 2.2789184e-06 1.6888429e-06 -2.2872574e-06 -0.0065338923 0 4623300 -0.0065338948 -0.0065338948 5.4893539e-07 2.2396949e-06 1.6596782e-06 -2.252567e-06 -0.0065338948 0 4623400 -0.0065338974 -0.0065338974 5.380053e-07 2.2015551e-06 1.6313181e-06 -2.2188573e-06 -0.0065338974 0 4623500 -0.0065338999 -0.0065338999 5.2736898e-07 2.1644631e-06 1.6037362e-06 -2.1860924e-06 -0.0065338999 0 4623600 -0.0065339024 -0.0065339024 5.1701804e-07 2.1283846e-06 1.5769071e-06 -2.1542375e-06 -0.0065339024 0 4623700 -0.0065339049 -0.0065339049 5.0694422e-07 2.0932862e-06 1.5508061e-06 -2.1232597e-06 -0.0065339049 0 4623800 -0.0065339074 -0.0065339074 4.9713956e-07 2.0591362e-06 1.5254096e-06 -2.0931271e-06 -0.0065339074 0 4623900 -0.0065339098 -0.0065339098 4.8759624e-07 2.0259034e-06 1.5006947e-06 -2.0638094e-06 -0.0065339098 0 4624000 -0.0065339123 -0.0065339123 4.7830672e-07 1.9935583e-06 1.4766394e-06 -2.0352776e-06 -0.0065339123 0 4624100 -0.0065339147 -0.0065339147 4.6926361e-07 1.9620721e-06 1.4532226e-06 -2.0075039e-06 -0.0065339147 0 4624200 -0.0065339171 -0.0065339171 4.6045976e-07 1.9314173e-06 1.4304236e-06 -1.9804615e-06 -0.0065339171 0 4624300 -0.0065339194 -0.0065339194 4.5188823e-07 1.901567e-06 1.4082227e-06 -1.954125e-06 -0.0065339194 0 4624400 -0.0065339218 -0.0065339218 4.4354223e-07 1.8724956e-06 1.3866009e-06 -1.9284697e-06 -0.0065339218 0 4624500 -0.0065339241 -0.0065339241 4.3541521e-07 1.8441782e-06 1.3655397e-06 -1.9034723e-06 -0.0065339241 0 4624600 -0.0065339264 -0.0065339264 4.2750078e-07 1.816591e-06 1.3450215e-06 -1.8791102e-06 -0.0065339264 0 4624700 -0.0065339287 -0.0065339287 4.1979274e-07 1.7897108e-06 1.325029e-06 -1.8553617e-06 -0.0065339287 0 4624800 -0.006533931 -0.006533931 4.1228508e-07 1.7635154e-06 1.3055458e-06 -1.832206e-06 -0.006533931 0 4624900 -0.0065339332 -0.0065339332 4.0497194e-07 1.7379832e-06 1.286556e-06 -1.8096234e-06 -0.0065339332 0 4625000 -0.0065339355 -0.0065339355 3.9784766e-07 1.7130935e-06 1.268044e-06 -1.7875945e-06 -0.0065339355 0 4625100 -0.0065339377 -0.0065339377 3.9090673e-07 1.6888263e-06 1.2499951e-06 -1.7661012e-06 -0.0065339377 0 4625200 -0.0065339399 -0.0065339399 3.8414381e-07 1.6651621e-06 1.2323949e-06 -1.7451256e-06 -0.0065339399 0 4625300 -0.0065339421 -0.0065339421 3.7755372e-07 1.6420825e-06 1.2152295e-06 -1.7246508e-06 -0.0065339421 0 4625400 -0.0065339443 -0.0065339443 3.7113141e-07 1.6195693e-06 1.1984856e-06 -1.7046606e-06 -0.0065339443 0 4625500 -0.0065339465 -0.0065339465 3.6487202e-07 1.5976051e-06 1.1821503e-06 -1.6851393e-06 -0.0065339465 0 4625600 -0.0065339486 -0.0065339486 3.587708e-07 1.5761732e-06 1.166211e-06 -1.6660718e-06 -0.0065339486 0 4625700 -0.0065339507 -0.0065339507 3.5282316e-07 1.5552573e-06 1.1506558e-06 -1.6474436e-06 -0.0065339507 0 4625800 -0.0065339529 -0.0065339529 3.4702466e-07 1.5348417e-06 1.1354729e-06 -1.6292407e-06 -0.0065339529 0 4625900 -0.006533955 -0.006533955 3.4137096e-07 1.5149114e-06 1.1206512e-06 -1.6114498e-06 -0.006533955 0 4626000 -0.0065339571 -0.0065339571 3.3585787e-07 1.4954517e-06 1.1061798e-06 -1.5940579e-06 -0.0065339571 0 4626100 -0.0065339591 -0.0065339591 3.3048134e-07 1.4764485e-06 1.0920482e-06 -1.5770526e-06 -0.0065339591 0 4626200 -0.0065339612 -0.0065339612 3.2523743e-07 1.4578881e-06 1.0782462e-06 -1.560422e-06 -0.0065339612 0 4626300 -0.0065339633 -0.0065339633 3.201223e-07 1.4397574e-06 1.0647641e-06 -1.5441545e-06 -0.0065339633 0 4626400 -0.0065339653 -0.0065339653 3.1513227e-07 1.4220435e-06 1.0515923e-06 -1.5282391e-06 -0.0065339653 0 4626500 -0.0065339673 -0.0065339673 3.1026373e-07 1.4047343e-06 1.0387218e-06 -1.5126649e-06 -0.0065339673 0 4626600 -0.0065339693 -0.0065339693 3.055132e-07 1.3878178e-06 1.0261436e-06 -1.4974218e-06 -0.0065339693 0 4626700 -0.0065339713 -0.0065339713 3.0087731e-07 1.3712824e-06 1.0138493e-06 -1.4824998e-06 -0.0065339713 0 4626800 -0.0065339733 -0.0065339733 2.9635279e-07 1.3551171e-06 1.0018305e-06 -1.4678893e-06 -0.0065339733 0 4626900 -0.0065339753 -0.0065339753 2.9193645e-07 1.3393112e-06 9.9007922e-07 -1.4535811e-06 -0.0065339753 0 4627000 -0.0065339773 -0.0065339773 2.8762522e-07 1.3238541e-06 9.7858777e-07 -1.4395662e-06 -0.0065339773 0 4627100 -0.0065339792 -0.0065339792 2.8341614e-07 1.308736e-06 9.6734866e-07 -1.4258362e-06 -0.0065339792 0 4627200 -0.0065339812 -0.0065339812 2.7930628e-07 1.2939469e-06 9.5635465e-07 -1.4123827e-06 -0.0065339812 0 4627300 -0.0065339831 -0.0065339831 2.7529287e-07 1.2794776e-06 9.4559874e-07 -1.3991977e-06 -0.0065339831 0 4627400 -0.006533985 -0.006533985 2.7137316e-07 1.2653189e-06 9.3507416e-07 -1.3862736e-06 -0.006533985 0 4627500 -0.0065339869 -0.0065339869 2.6754454e-07 1.2514621e-06 9.2477436e-07 -1.3736028e-06 -0.0065339869 0 4627600 -0.0065339888 -0.0065339888 2.6380445e-07 1.2378986e-06 9.14693e-07 -1.3611782e-06 -0.0065339888 0 4627700 -0.0065339907 -0.0065339907 2.6015041e-07 1.2246201e-06 9.0482397e-07 -1.3489929e-06 -0.0065339907 0 4627800 -0.0065339926 -0.0065339926 2.5658002e-07 1.2116188e-06 8.9516132e-07 -1.33704e-06 -0.0065339926 0 4627900 -0.0065339944 -0.0065339944 2.5309095e-07 1.1988868e-06 8.856993e-07 -1.3253133e-06 -0.0065339944 0 4628000 -0.0065339963 -0.0065339963 2.4968094e-07 1.1864168e-06 8.7643237e-07 -1.3138064e-06 -0.0065339963 0 4628100 -0.0065339981 -0.0065339981 2.4634781e-07 1.1742015e-06 8.6735513e-07 -1.3025132e-06 -0.0065339981 0 4628200 -0.006534 -0.006534 2.4308943e-07 1.1622339e-06 8.5846238e-07 -1.2914279e-06 -0.006534 0 4628300 -0.0065340018 -0.0065340018 2.3990375e-07 1.1505072e-06 8.4974907e-07 -1.280545e-06 -0.0065340018 0 4628371 -0.0065340031 -0.0065340031 2.3768495e-07 1.1423238e-06 8.4366887e-07 -1.2729379e-06 -0.0065340031 0 Loop time of 43.9048 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653370605834 -0.00653400306657 -0.00653400308468 Force two-norm initial, final = 2.66295e-05 4.2562e-06 Force max component initial, final = 2.50722e-05 8.36017e-07 Final line search alpha, max atom move = 1 8.36017e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.981 | 39.981 | 39.981 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86957 | 0.86957 | 0.86957 | 0.0 | 1.98 Output | 0.0035694 | 0.0035694 | 0.0035694 | 0.0 | 0.01 Modify | 0.047872 | 0.047872 | 0.047872 | 0.0 | 0.11 Other | | 3.003 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4628371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4628371 -0.0065328684 -0.0065328684 0.0016730741 -0.0013779272 0.00021311754 0.0061840319 -0.0065328684 0 4628400 -0.0065328712 -0.0065328712 2.8512983e-05 -0.00034334125 -6.076189e-05 0.00048964209 -0.0065328712 0 4628500 -0.0065328749 -0.0065328749 1.2203408e-06 4.1151141e-06 3.502316e-06 -3.9564079e-06 -0.0065328749 0 4628600 -0.0065328785 -0.0065328785 1.1905304e-06 4.4753191e-06 3.1298223e-06 -4.0335502e-06 -0.0065328785 0 4628700 -0.006532882 -0.006532882 1.1620903e-06 4.3659295e-06 3.0517317e-06 -3.9313902e-06 -0.006532882 0 4628800 -0.0065328854 -0.0065328854 1.1343538e-06 4.2590849e-06 2.977169e-06 -3.8331925e-06 -0.0065328854 0 4628900 -0.0065328887 -0.0065328887 1.1073109e-06 4.1557337e-06 2.9050278e-06 -3.7388289e-06 -0.0065328887 0 4629000 -0.006532892 -0.006532892 1.0809511e-06 4.0557511e-06 2.8352185e-06 -3.6481163e-06 -0.006532892 0 4629100 -0.0065328952 -0.0065328952 1.0552632e-06 3.9590144e-06 2.7676572e-06 -3.5608818e-06 -0.0065328952 0 4629200 -0.0065328983 -0.0065328983 1.0302358e-06 3.8654056e-06 2.7022637e-06 -3.4769619e-06 -0.0065328983 0 4629300 -0.0065329014 -0.0065329014 1.0058567e-06 3.7748115e-06 2.6389606e-06 -3.396202e-06 -0.0065329014 0 4629400 -0.0065329045 -0.0065329045 9.8211365e-07 3.6871233e-06 2.5776735e-06 -3.3184558e-06 -0.0065329045 0 4629500 -0.0065329074 -0.0065329074 9.58994e-07 3.6022362e-06 2.5183308e-06 -3.243585e-06 -0.0065329074 0 4629600 -0.0065329104 -0.0065329104 9.3648494e-07 3.5200498e-06 2.4608636e-06 -3.1714586e-06 -0.0065329104 0 4629700 -0.0065329132 -0.0065329132 9.1457352e-07 3.4404673e-06 2.4052055e-06 -3.1019523e-06 -0.0065329132 0 4629800 -0.0065329161 -0.0065329161 8.9324667e-07 3.3633958e-06 2.3512929e-06 -3.0349487e-06 -0.0065329161 0 4629900 -0.0065329188 -0.0065329188 8.7249129e-07 3.2887459e-06 2.2990644e-06 -2.9703364e-06 -0.0065329188 0 4630000 -0.0065329216 -0.0065329216 8.5229425e-07 3.2164316e-06 2.2484607e-06 -2.9080096e-06 -0.0065329216 0 4630100 -0.0065329243 -0.0065329243 8.3264245e-07 3.1463703e-06 2.1994251e-06 -2.8478681e-06 -0.0065329243 0 4630200 -0.0065329269 -0.0065329269 8.1352284e-07 3.0784824e-06 2.1519029e-06 -2.7898167e-06 -0.0065329269 0 4630300 -0.0065329296 -0.0065329296 7.9492245e-07 3.0126914e-06 2.1058412e-06 -2.7337652e-06 -0.0065329296 0 4630400 -0.0065329322 -0.0065329322 7.7682843e-07 2.9489238e-06 2.0611894e-06 -2.6796279e-06 -0.0065329322 0 4630500 -0.0065329347 -0.0065329347 7.5922806e-07 2.8871087e-06 2.0178986e-06 -2.6273231e-06 -0.0065329347 0 4630600 -0.0065329372 -0.0065329372 7.4210874e-07 2.827178e-06 1.9759217e-06 -2.5767735e-06 -0.0065329372 0 4630700 -0.0065329397 -0.0065329397 7.2545805e-07 2.7690662e-06 1.9352135e-06 -2.5279056e-06 -0.0065329397 0 4630800 -0.0065329422 -0.0065329422 7.0926378e-07 2.7127101e-06 1.8957304e-06 -2.4806491e-06 -0.0065329422 0 4630900 -0.0065329446 -0.0065329446 6.9351385e-07 2.658049e-06 1.8574302e-06 -2.4349376e-06 -0.0065329446 0 4631000 -0.006532947 -0.006532947 6.7819643e-07 2.6050244e-06 1.8202726e-06 -2.3907077e-06 -0.006532947 0 4631100 -0.0065329494 -0.0065329494 6.6329988e-07 2.5535801e-06 1.7842185e-06 -2.3478989e-06 -0.0065329494 0 4631200 -0.0065329518 -0.0065329518 6.4881279e-07 2.5036618e-06 1.7492304e-06 -2.3064538e-06 -0.0065329518 0 4631300 -0.0065329541 -0.0065329541 6.3472395e-07 2.4552173e-06 1.7152721e-06 -2.2663176e-06 -0.0065329541 0 4631400 -0.0065329564 -0.0065329564 6.210224e-07 2.4081965e-06 1.6823087e-06 -2.227438e-06 -0.0065329564 0 4631500 -0.0065329587 -0.0065329587 6.076974e-07 2.3625509e-06 1.6503067e-06 -2.1897654e-06 -0.0065329587 0 4631600 -0.0065329609 -0.0065329609 5.9473845e-07 2.3182338e-06 1.6192337e-06 -2.1532521e-06 -0.0065329609 0 4631700 -0.0065329632 -0.0065329632 5.8213529e-07 2.2752005e-06 1.5890584e-06 -2.117853e-06 -0.0065329632 0 4631800 -0.0065329654 -0.0065329654 5.6987786e-07 2.2334076e-06 1.5597509e-06 -2.0835249e-06 -0.0065329654 0 4631900 -0.0065329676 -0.0065329676 5.579564e-07 2.1928134e-06 1.5312821e-06 -2.0502263e-06 -0.0065329676 0 4632000 -0.0065329697 -0.0065329697 5.4636134e-07 2.1533779e-06 1.5036242e-06 -2.017918e-06 -0.0065329697 0 4632100 -0.0065329719 -0.0065329719 5.3508334e-07 2.1150622e-06 1.4767501e-06 -1.9865623e-06 -0.0065329719 0 4632200 -0.006532974 -0.006532974 5.2411333e-07 2.0778292e-06 1.4506339e-06 -1.9561231e-06 -0.006532974 0 4632300 -0.0065329762 -0.0065329762 5.1344244e-07 2.0416429e-06 1.4252507e-06 -1.9265662e-06 -0.0065329762 0 4632400 -0.0065329783 -0.0065329783 5.0306205e-07 2.0064686e-06 1.4005762e-06 -1.8978586e-06 -0.0065329783 0 4632500 -0.0065329803 -0.0065329803 4.9296374e-07 1.972273e-06 1.3765872e-06 -1.869969e-06 -0.0065329803 0 4632600 -0.0065329824 -0.0065329824 4.8313934e-07 1.9390238e-06 1.3532613e-06 -1.8428671e-06 -0.0065329824 0 4632700 -0.0065329845 -0.0065329845 4.7358088e-07 1.9066901e-06 1.3305768e-06 -1.8165243e-06 -0.0065329845 0 4632800 -0.0065329865 -0.0065329865 4.6428062e-07 1.8752419e-06 1.3085129e-06 -1.7909129e-06 -0.0065329865 0 4632900 -0.0065329885 -0.0065329885 4.5523103e-07 1.8446503e-06 1.2870493e-06 -1.7660066e-06 -0.0065329885 0 4633000 -0.0065329905 -0.0065329905 4.4642478e-07 1.8148876e-06 1.2661668e-06 -1.7417801e-06 -0.0065329905 0 4633100 -0.0065329925 -0.0065329925 4.3785474e-07 1.7859269e-06 1.2458465e-06 -1.7182091e-06 -0.0065329925 0 4633200 -0.0065329945 -0.0065329945 4.2951401e-07 1.7577423e-06 1.2260704e-06 -1.6952706e-06 -0.0065329945 0 4633300 -0.0065329964 -0.0065329964 4.2139586e-07 1.7303088e-06 1.206821e-06 -1.6729422e-06 -0.0065329964 0 4633400 -0.0065329984 -0.0065329984 4.1349375e-07 1.7036023e-06 1.1880815e-06 -1.6512025e-06 -0.0065329984 0 4633500 -0.0065330003 -0.0065330003 4.0580135e-07 1.6775997e-06 1.1698356e-06 -1.6300313e-06 -0.0065330003 0 4633600 -0.0065330022 -0.0065330022 3.9831249e-07 1.6522784e-06 1.1520678e-06 -1.6094087e-06 -0.0065330022 0 4633700 -0.0065330041 -0.0065330041 3.9102118e-07 1.6276169e-06 1.1347627e-06 -1.5893161e-06 -0.0065330041 0 4633800 -0.006533006 -0.006533006 3.8392164e-07 1.6035942e-06 1.1179059e-06 -1.5697352e-06 -0.006533006 0 4633900 -0.0065330079 -0.0065330079 3.7700823e-07 1.5801903e-06 1.1014833e-06 -1.5506489e-06 -0.0065330079 0 4634000 -0.0065330098 -0.0065330098 3.7027547e-07 1.5573855e-06 1.0854812e-06 -1.5320403e-06 -0.0065330098 0 4634100 -0.0065330116 -0.0065330116 3.6371805e-07 1.5351613e-06 1.0698865e-06 -1.5138936e-06 -0.0065330116 0 4634200 -0.0065330135 -0.0065330135 3.5733083e-07 1.5134994e-06 1.0546865e-06 -1.4961933e-06 -0.0065330135 0 4634300 -0.0065330153 -0.0065330153 3.5110882e-07 1.4923823e-06 1.0398689e-06 -1.4789247e-06 -0.0065330153 0 4634400 -0.0065330171 -0.0065330171 3.4504716e-07 1.4717931e-06 1.025422e-06 -1.4620736e-06 -0.0065330171 0 4634500 -0.006533019 -0.006533019 3.3914116e-07 1.4517156e-06 1.0113342e-06 -1.4456263e-06 -0.006533019 0 4634600 -0.0065330208 -0.0065330208 3.3338626e-07 1.4321339e-06 9.9759458e-07 -1.4295697e-06 -0.0065330208 0 4634700 -0.0065330225 -0.0065330225 3.2777804e-07 1.4130328e-06 9.8419244e-07 -1.4138912e-06 -0.0065330225 0 4634800 -0.0065330243 -0.0065330243 3.2231222e-07 1.3943977e-06 9.7111749e-07 -1.3985786e-06 -0.0065330243 0 4634900 -0.0065330261 -0.0065330261 3.1698462e-07 1.3762143e-06 9.5835976e-07 -1.3836202e-06 -0.0065330261 0 4635000 -0.0065330279 -0.0065330279 3.1179123e-07 1.3584689e-06 9.4590966e-07 -1.3690049e-06 -0.0065330279 0 4635100 -0.0065330296 -0.0065330296 3.0672814e-07 1.3411483e-06 9.3375788e-07 -1.3547218e-06 -0.0065330296 0 4635200 -0.0065330313 -0.0065330313 3.0179156e-07 1.3242396e-06 9.2189545e-07 -1.3407604e-06 -0.0065330313 0 4635300 -0.0065330331 -0.0065330331 2.9697781e-07 1.3077305e-06 9.1031369e-07 -1.3271108e-06 -0.0065330331 0 4635400 -0.0065330348 -0.0065330348 2.9228333e-07 1.2916091e-06 8.9900421e-07 -1.3137633e-06 -0.0065330348 0 4635500 -0.0065330365 -0.0065330365 2.8770467e-07 1.2758636e-06 8.8795891e-07 -1.3007085e-06 -0.0065330365 0 4635600 -0.0065330382 -0.0065330382 2.8323849e-07 1.2604831e-06 8.7716993e-07 -1.2879375e-06 -0.0065330382 0 4635700 -0.0065330399 -0.0065330399 2.7888154e-07 1.2454566e-06 8.6662974e-07 -1.2754417e-06 -0.0065330399 0 4635800 -0.0065330416 -0.0065330416 2.7463068e-07 1.2307738e-06 8.5633099e-07 -1.2632127e-06 -0.0065330416 0 4635900 -0.0065330432 -0.0065330432 2.7048285e-07 1.2164245e-06 8.4626659e-07 -1.2512426e-06 -0.0065330432 0 4636000 -0.0065330449 -0.0065330449 2.664351e-07 1.202399e-06 8.3642969e-07 -1.2395234e-06 -0.0065330449 0 4636100 -0.0065330466 -0.0065330466 2.6248457e-07 1.1886879e-06 8.268137e-07 -1.2280478e-06 -0.0065330466 0 4636200 -0.0065330482 -0.0065330482 2.5862848e-07 1.1752819e-06 8.1741217e-07 -1.2168087e-06 -0.0065330482 0 4636300 -0.0065330498 -0.0065330498 2.5486415e-07 1.1621724e-06 8.0821894e-07 -1.2057989e-06 -0.0065330498 0 4636400 -0.0065330515 -0.0065330515 2.5118896e-07 1.1493508e-06 7.9922799e-07 -1.1950119e-06 -0.0065330515 0 4636500 -0.0065330531 -0.0065330531 2.4760038e-07 1.1368087e-06 7.9043353e-07 -1.1844411e-06 -0.0065330531 0 4636600 -0.0065330547 -0.0065330547 2.4409597e-07 1.1245382e-06 7.8182997e-07 -1.1740803e-06 -0.0065330547 0 4636700 -0.0065330563 -0.0065330563 2.4067335e-07 1.1125317e-06 7.7341185e-07 -1.1639235e-06 -0.0065330563 0 4636800 -0.0065330579 -0.0065330579 2.3733019e-07 1.1007815e-06 7.6517393e-07 -1.1539648e-06 -0.0065330579 0 4636900 -0.0065330595 -0.0065330595 2.3406431e-07 1.0892805e-06 7.5711114e-07 -1.1441987e-06 -0.0065330595 0 4637000 -0.0065330611 -0.0065330611 2.308735e-07 1.0780216e-06 7.4921854e-07 -1.1346196e-06 -0.0065330611 0 4637100 -0.0065330627 -0.0065330627 2.2775569e-07 1.0669981e-06 7.4149139e-07 -1.1252224e-06 -0.0065330627 0 4637200 -0.0065330642 -0.0065330642 2.2470883e-07 1.0562034e-06 7.3392505e-07 -1.116002e-06 -0.0065330642 0 4637300 -0.0065330658 -0.0065330658 2.2173095e-07 1.0456312e-06 7.2651509e-07 -1.1069534e-06 -0.0065330658 0 4637400 -0.0065330673 -0.0065330673 2.1882014e-07 1.0352753e-06 7.1925716e-07 -1.098072e-06 -0.0065330673 0 4637500 -0.0065330689 -0.0065330689 2.1597456e-07 1.0251297e-06 7.121471e-07 -1.0893531e-06 -0.0065330689 0 4637600 -0.0065330704 -0.0065330704 2.1319239e-07 1.0151887e-06 7.0518085e-07 -1.0807924e-06 -0.0065330704 0 4637700 -0.0065330719 -0.0065330719 2.104719e-07 1.0054467e-06 6.9835448e-07 -1.0723855e-06 -0.0065330719 0 4637800 -0.0065330735 -0.0065330735 2.078114e-07 9.9589835e-07 6.9166419e-07 -1.0641284e-06 -0.0065330735 0 4637900 -0.006533075 -0.006533075 2.0520925e-07 9.8653834e-07 6.8510632e-07 -1.0560169e-06 -0.006533075 0 4638000 -0.0065330765 -0.0065330765 2.0266386e-07 9.773616e-07 6.7867728e-07 -1.0480473e-06 -0.0065330765 0 4638100 -0.006533078 -0.006533078 2.0017368e-07 9.6836323e-07 6.7237363e-07 -1.0402158e-06 -0.006533078 0 4638200 -0.0065330795 -0.0065330795 1.9773724e-07 9.5953847e-07 6.6619201e-07 -1.0325188e-06 -0.0065330795 0 4638300 -0.006533081 -0.006533081 1.9535306e-07 9.508827e-07 6.6012919e-07 -1.0249527e-06 -0.006533081 0 4638371 -0.006533082 -0.006533082 1.9369126e-07 9.4483723e-07 6.5589497e-07 -1.0196584e-06 -0.006533082 0 Loop time of 43.986 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006532868429 -0.00653308200606 -0.00653308202085 Force two-norm initial, final = 1.78822e-05 3.84574e-06 Force max component initial, final = 1.63807e-05 7.35514e-07 Final line search alpha, max atom move = 1 7.35514e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.617 | 39.617 | 39.617 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0698 | 1.0698 | 1.0698 | 0.0 | 2.43 Output | 0.0035725 | 0.0035725 | 0.0035725 | 0.0 | 0.01 Modify | 0.011099 | 0.011099 | 0.011099 | 0.0 | 0.03 Other | | 3.285 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4638371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4638371 -0.006532464 -0.006532464 0.00091961736 -0.00052666818 0.0001504536 0.0031350667 -0.006532464 0 4638400 -0.006532465 -0.006532465 1.5669542e-05 -0.00015742451 -3.7812062e-05 0.0002422452 -0.006532465 0 4638500 -0.0065324671 -0.0065324671 7.3277556e-07 2.4661441e-06 1.9359104e-06 -2.2037278e-06 -0.0065324671 0 4638600 -0.0065324691 -0.0065324691 7.1530068e-07 2.6151125e-06 1.7787102e-06 -2.2479207e-06 -0.0065324691 0 4638700 -0.0065324711 -0.0065324711 6.9860207e-07 2.5589519e-06 1.7397003e-06 -2.202846e-06 -0.0065324711 0 4638800 -0.0065324731 -0.0065324731 6.8236758e-07 2.5040843e-06 1.7023097e-06 -2.1592913e-06 -0.0065324731 0 4638900 -0.0065324751 -0.0065324751 6.6658512e-07 2.4509097e-06 1.6660694e-06 -2.1172237e-06 -0.0065324751 0 4639000 -0.006532477 -0.006532477 6.5124279e-07 2.3993704e-06 1.6309386e-06 -2.0765806e-06 -0.006532477 0 4639100 -0.0065324789 -0.0065324789 6.3632888e-07 2.3494098e-06 1.5968793e-06 -2.0373025e-06 -0.0065324789 0 4639200 -0.0065324808 -0.0065324808 6.2183187e-07 2.3009735e-06 1.5638548e-06 -1.9993327e-06 -0.0065324808 0 4639300 -0.0065324827 -0.0065324827 6.0774045e-07 2.2540088e-06 1.5318298e-06 -1.9626172e-06 -0.0065324827 0 4639400 -0.0065324846 -0.0065324846 5.9404353e-07 2.2084653e-06 1.5007701e-06 -1.9271048e-06 -0.0065324846 0 4639500 -0.0065324864 -0.0065324864 5.8073024e-07 2.1642941e-06 1.4706431e-06 -1.8927464e-06 -0.0065324864 0 4639600 -0.0065324882 -0.0065324882 5.6778991e-07 2.1214484e-06 1.4414169e-06 -1.8594956e-06 -0.0065324882 0 4639700 -0.00653249 -0.00653249 5.5521213e-07 2.0798829e-06 1.4130612e-06 -1.8273078e-06 -0.00653249 0 4639800 -0.0065324918 -0.0065324918 5.4298667e-07 2.0395541e-06 1.3855466e-06 -1.7961407e-06 -0.0065324918 0 4639900 -0.0065324936 -0.0065324936 5.3110358e-07 2.0004201e-06 1.3588446e-06 -1.7659539e-06 -0.0065324936 0 4640000 -0.0065324954 -0.0065324954 5.1955312e-07 1.9624402e-06 1.332928e-06 -1.7367089e-06 -0.0065324954 0 4640100 -0.0065324971 -0.0065324971 5.0832577e-07 1.9255757e-06 1.3077704e-06 -1.7083688e-06 -0.0065324971 0 4640200 -0.0065324988 -0.0065324988 4.9741226e-07 1.8897889e-06 1.2833465e-06 -1.6808986e-06 -0.0065324988 0 4640300 -0.0065325005 -0.0065325005 4.8680352e-07 1.8550435e-06 1.2596316e-06 -1.6542646e-06 -0.0065325005 0 4640400 -0.0065325022 -0.0065325022 4.7649074e-07 1.8213048e-06 1.2366023e-06 -1.6284349e-06 -0.0065325022 0 4640500 -0.0065325039 -0.0065325039 4.6646532e-07 1.7885391e-06 1.2142357e-06 -1.6033788e-06 -0.0065325039 0 4640600 -0.0065325056 -0.0065325056 4.5671888e-07 1.7567138e-06 1.1925099e-06 -1.5790671e-06 -0.0065325056 0 4640700 -0.0065325073 -0.0065325073 4.4724325e-07 1.7257979e-06 1.1714037e-06 -1.5554718e-06 -0.0065325073 0 4640800 -0.0065325089 -0.0065325089 4.3803051e-07 1.695761e-06 1.1508966e-06 -1.5325661e-06 -0.0065325089 0 4640900 -0.0065325106 -0.0065325106 4.2907294e-07 1.6665742e-06 1.1309689e-06 -1.5103243e-06 -0.0065325106 0 4641000 -0.0065325122 -0.0065325122 4.20363e-07 1.6382094e-06 1.1116016e-06 -1.4887221e-06 -0.0065325122 0 4641100 -0.0065325138 -0.0065325138 4.1189338e-07 1.6106396e-06 1.0927764e-06 -1.4677358e-06 -0.0065325138 0 4641200 -0.0065325154 -0.0065325154 4.0365702e-07 1.5838386e-06 1.0744756e-06 -1.4473432e-06 -0.0065325154 0 4641300 -0.006532517 -0.006532517 3.9564697e-07 1.5577814e-06 1.056682e-06 -1.4275225e-06 -0.006532517 0 4641400 -0.0065325186 -0.0065325186 3.8785653e-07 1.5324437e-06 1.0393793e-06 -1.4082534e-06 -0.0065325186 0 4641500 -0.0065325202 -0.0065325202 3.8027918e-07 1.507802e-06 1.0225514e-06 -1.3895159e-06 -0.0065325202 0 4641600 -0.0065325217 -0.0065325217 3.729086e-07 1.4838338e-06 1.0061832e-06 -1.3712912e-06 -0.0065325217 0 4641700 -0.0065325233 -0.0065325233 3.6573862e-07 1.4605173e-06 9.9025963e-07 -1.3535611e-06 -0.0065325233 0 4641800 -0.0065325248 -0.0065325248 3.5876329e-07 1.4378315e-06 9.7476655e-07 -1.3363081e-06 -0.0065325248 0 4641900 -0.0065325264 -0.0065325264 3.519768e-07 1.415756e-06 9.5969013e-07 -1.3195157e-06 -0.0065325264 0 4642000 -0.0065325279 -0.0065325279 3.4537353e-07 1.3942714e-06 9.4501705e-07 -1.3031678e-06 -0.0065325279 0 4642100 -0.0065325294 -0.0065325294 3.3894802e-07 1.3733586e-06 9.3073446e-07 -1.287249e-06 -0.0065325294 0 4642200 -0.0065325309 -0.0065325309 3.3269497e-07 1.3529995e-06 9.1682991e-07 -1.2717445e-06 -0.0065325309 0 4642300 -0.0065325324 -0.0065325324 3.2660924e-07 1.3331765e-06 9.0329147e-07 -1.2566403e-06 -0.0065325324 0 4642400 -0.0065325339 -0.0065325339 3.2068585e-07 1.3138726e-06 8.9010755e-07 -1.2419226e-06 -0.0065325339 0 4642500 -0.0065325354 -0.0065325354 3.1491996e-07 1.2950713e-06 8.7726696e-07 -1.2275784e-06 -0.0065325354 0 4642600 -0.0065325369 -0.0065325369 3.0930688e-07 1.2767568e-06 8.6475893e-07 -1.2135951e-06 -0.0065325369 0 4642700 -0.0065325383 -0.0065325383 3.0384206e-07 1.2589139e-06 8.5257303e-07 -1.1999607e-06 -0.0065325383 0 4642800 -0.0065325398 -0.0065325398 2.9852109e-07 1.2415277e-06 8.406992e-07 -1.1866636e-06 -0.0065325398 0 4642900 -0.0065325412 -0.0065325412 2.933397e-07 1.224584e-06 8.2912773e-07 -1.1736926e-06 -0.0065325412 0 4643000 -0.0065325427 -0.0065325427 2.8829372e-07 1.208069e-06 8.178492e-07 -1.1610371e-06 -0.0065325427 0 4643100 -0.0065325441 -0.0065325441 2.8337916e-07 1.1919695e-06 8.0685457e-07 -1.1486865e-06 -0.0065325441 0 4643200 -0.0065325456 -0.0065325456 2.7859211e-07 1.1762724e-06 7.9613507e-07 -1.1366312e-06 -0.0065325456 0 4643300 -0.006532547 -0.006532547 2.7392878e-07 1.1609656e-06 7.8568222e-07 -1.1248615e-06 -0.006532547 0 4643400 -0.0065325484 -0.0065325484 2.6938553e-07 1.1460369e-06 7.7548786e-07 -1.1133681e-06 -0.0065325484 0 4643500 -0.0065325498 -0.0065325498 2.6495881e-07 1.1314747e-06 7.6554408e-07 -1.1021424e-06 -0.0065325498 0 4643600 -0.0065325512 -0.0065325512 2.6064515e-07 1.1172679e-06 7.5584323e-07 -1.0911757e-06 -0.0065325512 0 4643700 -0.0065325526 -0.0065325526 2.5644126e-07 1.1034057e-06 7.4637795e-07 -1.0804599e-06 -0.0065325526 0 4643800 -0.006532554 -0.006532554 2.5234389e-07 1.0898776e-06 7.3714109e-07 -1.069987e-06 -0.006532554 0 4643900 -0.0065325554 -0.0065325554 2.483499e-07 1.0766735e-06 7.2812578e-07 -1.0597495e-06 -0.0065325554 0 4644000 -0.0065325568 -0.0065325568 2.4445627e-07 1.0637836e-06 7.1932532e-07 -1.0497401e-06 -0.0065325568 0 4644100 -0.0065325581 -0.0065325581 2.4066005e-07 1.0511985e-06 7.1073328e-07 -1.0399516e-06 -0.0065325581 0 4644200 -0.0065325595 -0.0065325595 2.369584e-07 1.038909e-06 7.0234343e-07 -1.0303773e-06 -0.0065325595 0 4644300 -0.0065325609 -0.0065325609 2.3334856e-07 1.0269065e-06 6.9414975e-07 -1.0210105e-06 -0.0065325609 0 4644400 -0.0065325622 -0.0065325622 2.2982784e-07 1.0151822e-06 6.8614642e-07 -1.0118451e-06 -0.0065325622 0 4644500 -0.0065325636 -0.0065325636 2.2639366e-07 1.003728e-06 6.7832781e-07 -1.0028748e-06 -0.0065325636 0 4644600 -0.0065325649 -0.0065325649 2.2304351e-07 9.9253592e-07 6.7068847e-07 -9.9409384e-07 -0.0065325649 0 4644700 -0.0065325662 -0.0065325662 2.1977495e-07 9.8159823e-07 6.6322313e-07 -9.8549651e-07 -0.0065325662 0 4644800 -0.0065325676 -0.0065325676 2.1658563e-07 9.7090749e-07 6.559267e-07 -9.770773e-07 -0.0065325676 0 4644900 -0.0065325689 -0.0065325689 2.1347325e-07 9.6045646e-07 6.4879425e-07 -9.6883096e-07 -0.0065325689 0 4645000 -0.0065325702 -0.0065325702 2.104356e-07 9.5023819e-07 6.4182103e-07 -9.607524e-07 -0.0065325702 0 4645100 -0.0065325715 -0.0065325715 2.0747055e-07 9.4024592e-07 6.350024e-07 -9.5283668e-07 -0.0065325715 0 4645200 -0.0065325728 -0.0065325728 2.0457599e-07 9.3047313e-07 6.2833392e-07 -9.4507908e-07 -0.0065325728 0 4645300 -0.0065325741 -0.0065325741 2.0174994e-07 9.2091351e-07 6.2181129e-07 -9.3747498e-07 -0.0065325741 0 4645400 -0.0065325754 -0.0065325754 1.9899043e-07 9.1156095e-07 6.1543029e-07 -9.3001996e-07 -0.0065325754 0 4645500 -0.0065325767 -0.0065325767 1.9629555e-07 9.0240951e-07 6.0918691e-07 -9.2270976e-07 -0.0065325767 0 4645600 -0.006532578 -0.006532578 1.9366349e-07 8.9345349e-07 6.0307722e-07 -9.1554023e-07 -0.006532578 0 4645700 -0.0065325793 -0.0065325793 1.9109247e-07 8.8468735e-07 5.9709745e-07 -9.085074e-07 -0.0065325793 0 4645800 -0.0065325805 -0.0065325805 1.8858075e-07 8.7610572e-07 5.9124393e-07 -9.0160739e-07 -0.0065325805 0 4645900 -0.0065325818 -0.0065325818 1.8612668e-07 8.6770344e-07 5.8551311e-07 -8.948365e-07 -0.0065325818 0 4646000 -0.0065325831 -0.0065325831 1.8372864e-07 8.5947545e-07 5.7990156e-07 -8.881911e-07 -0.0065325831 0 4646100 -0.0065325843 -0.0065325843 1.8138505e-07 8.5141693e-07 5.7440595e-07 -8.8166772e-07 -0.0065325843 0 4646200 -0.0065325856 -0.0065325856 1.7909439e-07 8.4352313e-07 5.6902306e-07 -8.7526301e-07 -0.0065325856 0 4646300 -0.0065325868 -0.0065325868 1.768552e-07 8.3578952e-07 5.6374977e-07 -8.689737e-07 -0.0065325868 0 4646400 -0.0065325881 -0.0065325881 1.7466604e-07 8.2821168e-07 5.5858307e-07 -8.6279664e-07 -0.0065325881 0 4646500 -0.0065325893 -0.0065325893 1.7252552e-07 8.2078532e-07 5.5352003e-07 -8.567288e-07 -0.0065325893 0 4646600 -0.0065325905 -0.0065325905 1.7043231e-07 8.1350632e-07 5.4855783e-07 -8.5076721e-07 -0.0065325905 0 4646700 -0.0065325918 -0.0065325918 1.6838511e-07 8.0637066e-07 5.4369372e-07 -8.4490905e-07 -0.0065325918 0 4646800 -0.006532593 -0.006532593 1.6638265e-07 7.9937447e-07 5.3892503e-07 -8.3915155e-07 -0.006532593 0 4646900 -0.0065325942 -0.0065325942 1.6442371e-07 7.9251396e-07 5.342492e-07 -8.3349204e-07 -0.0065325942 0 4647000 -0.0065325954 -0.0065325954 1.6250709e-07 7.857855e-07 5.2966371e-07 -8.2792795e-07 -0.0065325954 0 4647100 -0.0065325966 -0.0065325966 1.6063166e-07 7.7918555e-07 5.2516618e-07 -8.2245676e-07 -0.0065325966 0 4647200 -0.0065325978 -0.0065325978 1.587963e-07 7.7271071e-07 5.2075425e-07 -8.1707607e-07 -0.0065325978 0 4647300 -0.006532599 -0.006532599 1.5699991e-07 7.6635763e-07 5.1642564e-07 -8.1178353e-07 -0.006532599 0 4647400 -0.0065326002 -0.0065326002 1.5524147e-07 7.6012312e-07 5.1217817e-07 -8.0657689e-07 -0.0065326002 0 4647500 -0.0065326014 -0.0065326014 1.5351994e-07 7.5400405e-07 5.080097e-07 -8.0145391e-07 -0.0065326014 0 4647600 -0.0065326026 -0.0065326026 1.5183435e-07 7.4799739e-07 5.0391816e-07 -7.9641251e-07 -0.0065326026 0 4647700 -0.0065326038 -0.0065326038 1.5018372e-07 7.4210024e-07 4.9990153e-07 -7.914506e-07 -0.0065326038 0 4647800 -0.006532605 -0.006532605 1.4856714e-07 7.3630973e-07 4.9595788e-07 -7.8656619e-07 -0.006532605 0 4647900 -0.0065326061 -0.0065326061 1.4698371e-07 7.3062313e-07 4.9208534e-07 -7.8175735e-07 -0.0065326061 0 4648000 -0.0065326073 -0.0065326073 1.4543254e-07 7.2503775e-07 4.8828207e-07 -7.770222e-07 -0.0065326073 0 4648100 -0.0065326085 -0.0065326085 1.439128e-07 7.1955102e-07 4.8454629e-07 -7.7235891e-07 -0.0065326085 0 4648200 -0.0065326096 -0.0065326096 1.4242366e-07 7.1416042e-07 4.808763e-07 -7.6776575e-07 -0.0065326096 0 4648300 -0.0065326108 -0.0065326108 1.4096431e-07 7.0886351e-07 4.7727041e-07 -7.6324098e-07 -0.0065326108 0 4648371 -0.0065326116 -0.0065326116 1.3994585e-07 7.0515829e-07 4.7474827e-07 -7.60069e-07 -0.0065326116 0 Loop time of 44.0302 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653246396316 -0.00653261159616 -0.00653261160767 Force two-norm initial, final = 9.59792e-06 3.39266e-06 Force max component initial, final = 8.30554e-06 6.2973e-07 Final line search alpha, max atom move = 1 6.2973e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.98 | 39.98 | 39.98 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96359 | 0.96359 | 0.96359 | 0.0 | 2.19 Output | 0.04435 | 0.04435 | 0.04435 | 0.0 | 0.10 Modify | 0.011204 | 0.011204 | 0.011204 | 0.0 | 0.03 Other | | 3.031 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4648371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4648371 -0.0065325927 -0.0065325927 2.8514405e-05 -2.8509806e-05 2.2606517e-05 9.1446503e-05 -0.0065325927 0 4648400 -0.006532593 -0.006532593 6.1493098e-07 -6.7193835e-06 2.2753114e-06 6.288865e-06 -0.006532593 0 4648500 -0.0065325942 -0.0065325942 1.5462029e-07 7.3296222e-07 5.1390358e-07 -7.8300494e-07 -0.0065325942 0 4648600 -0.0065325953 -0.0065325953 1.5277625e-07 7.4052129e-07 4.9820838e-07 -7.8040093e-07 -0.0065325953 0 4648700 -0.0065325965 -0.0065325965 1.5097946e-07 7.3431399e-07 4.9392605e-07 -7.7530166e-07 -0.0065325965 0 4648800 -0.0065325976 -0.0065325976 1.4922287e-07 7.2819512e-07 4.8976262e-07 -7.7028912e-07 -0.0065325976 0 4648900 -0.0065325988 -0.0065325988 1.4750538e-07 7.221964e-07 4.8568148e-07 -7.6536174e-07 -0.0065325988 0 4649000 -0.0065325999 -0.0065325999 1.4582588e-07 7.1631461e-07 4.8168024e-07 -7.6051722e-07 -0.0065325999 0 4649100 -0.006532601 -0.006532601 1.441833e-07 7.1054655e-07 4.7775672e-07 -7.5575335e-07 -0.006532601 0 4649200 -0.0065326021 -0.0065326021 1.4257662e-07 7.0488908e-07 4.7390877e-07 -7.51068e-07 -0.0065326021 0 4649300 -0.0065326033 -0.0065326033 1.4100484e-07 6.9933923e-07 4.7013437e-07 -7.4645908e-07 -0.0065326033 0 4649400 -0.0065326044 -0.0065326044 1.3946699e-07 6.9389406e-07 4.664315e-07 -7.4192459e-07 -0.0065326044 0 4649500 -0.0065326055 -0.0065326055 1.3796214e-07 6.8855075e-07 4.6279824e-07 -7.3746258e-07 -0.0065326055 0 4649600 -0.0065326066 -0.0065326066 1.3648937e-07 6.8330657e-07 4.5923272e-07 -7.330712e-07 -0.0065326066 0 4649700 -0.0065326077 -0.0065326077 1.3504781e-07 6.7815887e-07 4.5573312e-07 -7.2874858e-07 -0.0065326077 0 4649800 -0.0065326088 -0.0065326088 1.336366e-07 6.7310509e-07 4.5229771e-07 -7.24493e-07 -0.0065326088 0 4649900 -0.0065326099 -0.0065326099 1.3225492e-07 6.6814272e-07 4.4892476e-07 -7.2030273e-07 -0.0065326099 0 4650000 -0.006532611 -0.006532611 1.3090195e-07 6.6326936e-07 4.4561262e-07 -7.1617613e-07 -0.006532611 0 4650100 -0.0065326121 -0.0065326121 1.2957695e-07 6.5848269e-07 4.4235973e-07 -7.1211158e-07 -0.0065326121 0 4650200 -0.0065326132 -0.0065326132 1.2827913e-07 6.5378043e-07 4.3916451e-07 -7.0810756e-07 -0.0065326132 0 4650300 -0.0065326143 -0.0065326143 1.2700777e-07 6.4916038e-07 4.3602548e-07 -7.0416254e-07 -0.0065326143 0 4650400 -0.0065326153 -0.0065326153 1.2576217e-07 6.4462042e-07 4.3294116e-07 -7.0027507e-07 -0.0065326153 0 4650500 -0.0065326164 -0.0065326164 1.2454164e-07 6.4015851e-07 4.2991017e-07 -6.9644374e-07 -0.0065326164 0 4650600 -0.0065326175 -0.0065326175 1.2334552e-07 6.3577262e-07 4.2693112e-07 -6.926672e-07 -0.0065326175 0 4650700 -0.0065326186 -0.0065326186 1.2217315e-07 6.3146083e-07 4.240027e-07 -6.8894409e-07 -0.0065326186 0 4650800 -0.0065326196 -0.0065326196 1.2102391e-07 6.2722125e-07 4.2112362e-07 -6.8527315e-07 -0.0065326196 0 4650900 -0.0065326207 -0.0065326207 1.1989719e-07 6.2305206e-07 4.1829263e-07 -6.8165313e-07 -0.0065326207 0 4651000 -0.0065326218 -0.0065326218 1.187924e-07 6.1895149e-07 4.1550851e-07 -6.780828e-07 -0.0065326218 0 4651100 -0.0065326228 -0.0065326228 1.1770898e-07 6.1491784e-07 4.1277012e-07 -6.7456101e-07 -0.0065326228 0 4651200 -0.0065326239 -0.0065326239 1.1664637e-07 6.1094943e-07 4.100763e-07 -6.7108662e-07 -0.0065326239 0 4651300 -0.0065326249 -0.0065326249 1.1560403e-07 6.0704466e-07 4.0742595e-07 -6.6765853e-07 -0.0065326249 0 4651400 -0.0065326259 -0.0065326259 1.1458143e-07 6.0320195e-07 4.0481799e-07 -6.6427566e-07 -0.0065326259 0 4651500 -0.006532627 -0.006532627 1.1357808e-07 5.994198e-07 4.0225141e-07 -6.6093697e-07 -0.006532627 0 4651600 -0.006532628 -0.006532628 1.1259347e-07 5.9569671e-07 3.9972516e-07 -6.5764146e-07 -0.006532628 0 4651700 -0.0065326291 -0.0065326291 1.1162714e-07 5.9203127e-07 3.972383e-07 -6.5438814e-07 -0.0065326291 0 4651800 -0.0065326301 -0.0065326301 1.1067862e-07 5.8842209e-07 3.9478986e-07 -6.5117609e-07 -0.0065326301 0 4651900 -0.0065326311 -0.0065326311 1.0974746e-07 5.8486781e-07 3.9237892e-07 -6.4800435e-07 -0.0065326311 0 4652000 -0.0065326321 -0.0065326321 1.0883322e-07 5.8136713e-07 3.900046e-07 -6.4487206e-07 -0.0065326321 0 4652100 -0.0065326332 -0.0065326332 1.0793549e-07 5.7791878e-07 3.8766601e-07 -6.4177832e-07 -0.0065326332 0 4652200 -0.0065326342 -0.0065326342 1.0705384e-07 5.7452153e-07 3.8536231e-07 -6.3872231e-07 -0.0065326342 0 4652300 -0.0065326352 -0.0065326352 1.0618789e-07 5.7117417e-07 3.8309269e-07 -6.3570319e-07 -0.0065326352 0 4652400 -0.0065326362 -0.0065326362 1.0533725e-07 5.6787556e-07 3.8085637e-07 -6.3272019e-07 -0.0065326362 0 4652500 -0.0065326372 -0.0065326372 1.0450153e-07 5.6462455e-07 3.7865254e-07 -6.297725e-07 -0.0065326372 0 4652600 -0.0065326382 -0.0065326382 1.0368037e-07 5.6142005e-07 3.7648047e-07 -6.268594e-07 -0.0065326382 0 4652700 -0.0065326392 -0.0065326392 1.0287342e-07 5.5826098e-07 3.7433943e-07 -6.2398013e-07 -0.0065326392 0 4652800 -0.0065326402 -0.0065326402 1.0208034e-07 5.5514632e-07 3.7222871e-07 -6.2113401e-07 -0.0065326402 0 4652900 -0.0065326412 -0.0065326412 1.0130078e-07 5.5207506e-07 3.7014762e-07 -6.1832035e-07 -0.0065326412 0 4653000 -0.0065326422 -0.0065326422 1.0053443e-07 5.4904624e-07 3.680955e-07 -6.1553845e-07 -0.0065326422 0 4653100 -0.0065326432 -0.0065326432 9.9780968e-08 5.4605888e-07 3.6607169e-07 -6.1278767e-07 -0.0065326432 0 4653200 -0.0065326442 -0.0065326442 9.9040077e-08 5.4311207e-07 3.6407556e-07 -6.1006739e-07 -0.0065326442 0 4653300 -0.0065326451 -0.0065326451 9.8311478e-08 5.4020491e-07 3.621065e-07 -6.0737698e-07 -0.0065326451 0 4653400 -0.0065326461 -0.0065326461 9.7594871e-08 5.3733654e-07 3.6016391e-07 -6.0471583e-07 -0.0065326461 0 4653500 -0.0065326471 -0.0065326471 9.6889966e-08 5.3450608e-07 3.5824721e-07 -6.0208338e-07 -0.0065326471 0 4653600 -0.0065326481 -0.0065326481 9.619651e-08 5.3171274e-07 3.5635583e-07 -5.9947904e-07 -0.0065326481 0 4653700 -0.006532649 -0.006532649 9.5514219e-08 5.289557e-07 3.5448924e-07 -5.9690228e-07 -0.006532649 0 4653800 -0.00653265 -0.00653265 9.4842842e-08 5.2623418e-07 3.5264689e-07 -5.9435254e-07 -0.00653265 0 4653900 -0.006532651 -0.006532651 9.4182127e-08 5.2354744e-07 3.5082826e-07 -5.9182932e-07 -0.006532651 0 4654000 -0.0065326519 -0.0065326519 9.3531829e-08 5.2089471e-07 3.4903285e-07 -5.8933208e-07 -0.0065326519 0 4654100 -0.0065326529 -0.0065326529 9.2891702e-08 5.1827529e-07 3.4726017e-07 -5.8686035e-07 -0.0065326529 0 4654200 -0.0065326538 -0.0065326538 9.2261533e-08 5.1568849e-07 3.4550974e-07 -5.8441363e-07 -0.0065326538 0 4654300 -0.0065326548 -0.0065326548 9.1641082e-08 5.1313362e-07 3.437811e-07 -5.8199147e-07 -0.0065326548 0 4654400 -0.0065326557 -0.0065326557 9.1030139e-08 5.1061001e-07 3.4207379e-07 -5.7959338e-07 -0.0065326557 0 4654500 -0.0065326567 -0.0065326567 9.0428485e-08 5.0811703e-07 3.4038737e-07 -5.7721894e-07 -0.0065326567 0 4654600 -0.0065326576 -0.0065326576 8.9835912e-08 5.0565404e-07 3.3872141e-07 -5.7486772e-07 -0.0065326576 0 4654700 -0.0065326586 -0.0065326586 8.9252228e-08 5.0322045e-07 3.3707551e-07 -5.7253927e-07 -0.0065326586 0 4654800 -0.0065326595 -0.0065326595 8.8677229e-08 5.0081565e-07 3.3544924e-07 -5.702332e-07 -0.0065326595 0 4654900 -0.0065326604 -0.0065326604 8.811073e-08 4.9843907e-07 3.3384222e-07 -5.679491e-07 -0.0065326604 0 4655000 -0.0065326614 -0.0065326614 8.7552526e-08 4.9609013e-07 3.3225405e-07 -5.656866e-07 -0.0065326614 0 4655100 -0.0065326623 -0.0065326623 8.7002476e-08 4.9376831e-07 3.3068438e-07 -5.6344526e-07 -0.0065326623 0 4655200 -0.0065326632 -0.0065326632 8.6460373e-08 4.9147305e-07 3.2913282e-07 -5.6122475e-07 -0.0065326632 0 4655300 -0.0065326641 -0.0065326641 8.5926054e-08 4.8920384e-07 3.2759902e-07 -5.590247e-07 -0.0065326641 0 4655400 -0.0065326651 -0.0065326651 8.5399345e-08 4.8696018e-07 3.2608264e-07 -5.5684479e-07 -0.0065326651 0 4655500 -0.006532666 -0.006532666 8.4880103e-08 4.8474157e-07 3.2458334e-07 -5.5468461e-07 -0.006532666 0 4655600 -0.0065326669 -0.0065326669 8.436815e-08 4.8254752e-07 3.2310079e-07 -5.5254386e-07 -0.0065326669 0 4655700 -0.0065326678 -0.0065326678 8.386335e-08 4.8037759e-07 3.2163467e-07 -5.5042221e-07 -0.0065326678 0 4655800 -0.0065326687 -0.0065326687 8.3365545e-08 4.7823129e-07 3.2018467e-07 -5.4831932e-07 -0.0065326687 0 4655900 -0.0065326696 -0.0065326696 8.2874578e-08 4.7610819e-07 3.1875047e-07 -5.4623492e-07 -0.0065326696 0 4656000 -0.0065326705 -0.0065326705 8.2390329e-08 4.7400784e-07 3.1733179e-07 -5.4416865e-07 -0.0065326705 0 4656100 -0.0065326714 -0.0065326714 8.1912639e-08 4.7192985e-07 3.1592834e-07 -5.4212028e-07 -0.0065326714 0 4656200 -0.0065326723 -0.0065326723 8.1441387e-08 4.6987378e-07 3.1453983e-07 -5.4008945e-07 -0.0065326723 0 4656300 -0.0065326732 -0.0065326732 8.0976442e-08 4.6783924e-07 3.1316599e-07 -5.380759e-07 -0.0065326732 0 4656400 -0.0065326741 -0.0065326741 8.0517665e-08 4.6582582e-07 3.1180655e-07 -5.3607937e-07 -0.0065326741 0 4656500 -0.006532675 -0.006532675 8.0064941e-08 4.6383316e-07 3.1046124e-07 -5.3409957e-07 -0.006532675 0 4656600 -0.0065326759 -0.0065326759 7.9618136e-08 4.6186086e-07 3.0912981e-07 -5.3213626e-07 -0.0065326759 0 4656700 -0.0065326768 -0.0065326768 7.9177157e-08 4.5990858e-07 3.0781202e-07 -5.3018913e-07 -0.0065326768 0 4656800 -0.0065326777 -0.0065326777 7.8741861e-08 4.5797596e-07 3.0650761e-07 -5.2825799e-07 -0.0065326777 0 4656900 -0.0065326786 -0.0065326786 7.8312155e-08 4.5606266e-07 3.0521636e-07 -5.2634255e-07 -0.0065326786 0 4657000 -0.0065326794 -0.0065326794 7.7887916e-08 4.5416831e-07 3.0393803e-07 -5.2444259e-07 -0.0065326794 0 4657100 -0.0065326803 -0.0065326803 7.7469045e-08 4.5229261e-07 3.026724e-07 -5.2255788e-07 -0.0065326803 0 4657200 -0.0065326812 -0.0065326812 7.7055433e-08 4.5043523e-07 3.0141924e-07 -5.2068817e-07 -0.0065326812 0 4657300 -0.006532682 -0.006532682 7.6646983e-08 4.4859585e-07 3.0017833e-07 -5.1883323e-07 -0.006532682 0 4657400 -0.0065326829 -0.0065326829 7.624359e-08 4.4677416e-07 2.9894948e-07 -5.1699287e-07 -0.0065326829 0 4657500 -0.0065326838 -0.0065326838 7.5845154e-08 4.4496987e-07 2.9773245e-07 -5.1516686e-07 -0.0065326838 0 4657600 -0.0065326846 -0.0065326846 7.5451586e-08 4.4318266e-07 2.9652708e-07 -5.1335499e-07 -0.0065326846 0 4657700 -0.0065326855 -0.0065326855 7.5062794e-08 4.4141229e-07 2.9533315e-07 -5.1155705e-07 -0.0065326855 0 4657800 -0.0065326864 -0.0065326864 7.4678711e-08 4.3965847e-07 2.941505e-07 -5.0977283e-07 -0.0065326864 0 4657900 -0.0065326872 -0.0065326872 7.4299205e-08 4.3792089e-07 2.9297888e-07 -5.0800216e-07 -0.0065326872 0 4658000 -0.0065326881 -0.0065326881 7.392422e-08 4.3619931e-07 2.9181817e-07 -5.0624481e-07 -0.0065326881 0 4658100 -0.0065326889 -0.0065326889 7.3553663e-08 4.3449346e-07 2.9066816e-07 -5.0450064e-07 -0.0065326889 0 4658200 -0.0065326898 -0.0065326898 7.3187446e-08 4.3280308e-07 2.8952868e-07 -5.0276942e-07 -0.0065326898 0 4658300 -0.0065326906 -0.0065326906 7.2825506e-08 4.3112795e-07 2.8839957e-07 -5.01051e-07 -0.0065326906 0 4658371 -0.0065326912 -0.0065326912 7.2571077e-08 4.2994772e-07 2.8760411e-07 -4.9983859e-07 -0.0065326912 0 Loop time of 43.7893 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653259268618 -0.00653269121254 -0.00653269122097 Force two-norm initial, final = 3.41358e-06 2.9043e-06 Force max component initial, final = 6.2973e-07 5.11608e-07 Final line search alpha, max atom move = 1 5.11608e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0051 | 1.0051 | 1.0051 | 0.0 | 2.30 Output | 0.023915 | 0.023915 | 0.023915 | 0.0 | 0.05 Modify | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.11 Other | | 3.141 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4658371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4658371 -0.0065330207 -0.0065330207 -0.00049779997 0.0005222974 0.00018586186 -0.0022015592 -0.0065330207 0 4658400 -0.0065330212 -0.0065330212 -8.6832047e-06 0.00010928382 5.0026714e-05 -0.00018536015 -0.0065330212 0 4658500 -0.0065330221 -0.0065330221 -4.4568126e-07 -8.2205589e-07 -7.1340221e-07 1.9841431e-07 -0.0065330221 0 4658600 -0.006533023 -0.006533023 -4.3067719e-07 -9.0165755e-07 -6.4369628e-07 2.5332227e-07 -0.006533023 0 4658700 -0.0065330239 -0.0065330239 -4.1639253e-07 -8.6702378e-07 -6.1887287e-07 2.3671907e-07 -0.0065330239 0 4658800 -0.0065330248 -0.0065330248 -4.0259388e-07 -8.3326769e-07 -5.9504273e-07 2.2052879e-07 -0.0065330248 0 4658900 -0.0065330257 -0.0065330257 -3.8926287e-07 -8.0058602e-07 -5.719745e-07 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2.7171728e-08 1.1929105e-08 -2.1094747e-07 -0.0065330656 0 4664400 -0.0065330663 -0.0065330663 -5.4947854e-08 3.2908532e-08 1.5981695e-08 -2.1373379e-07 -0.0065330663 0 4664500 -0.0065330669 -0.0065330669 -5.2681262e-08 3.8469478e-08 1.9910528e-08 -2.1642379e-07 -0.0065330669 0 4664600 -0.0065330676 -0.0065330676 -5.048035e-08 4.3859946e-08 2.3719366e-08 -2.1902036e-07 -0.0065330676 0 4664700 -0.0065330682 -0.0065330682 -4.8343057e-08 4.9085192e-08 2.7411913e-08 -2.2152628e-07 -0.0065330682 0 4664800 -0.0065330689 -0.0065330689 -4.6267418e-08 5.415026e-08 3.0991734e-08 -2.2394425e-07 -0.0065330689 0 4664900 -0.0065330695 -0.0065330695 -4.4251524e-08 5.9060054e-08 3.4462269e-08 -2.262769e-07 -0.0065330695 0 4665000 -0.0065330702 -0.0065330702 -4.2293529e-08 6.3819317e-08 3.782686e-08 -2.2852676e-07 -0.0065330702 0 4665100 -0.0065330708 -0.0065330708 -4.039165e-08 6.8432649e-08 4.1088738e-08 -2.3069634e-07 -0.0065330708 0 4665200 -0.0065330715 -0.0065330715 -3.854416e-08 7.2904488e-08 4.4251041e-08 -2.3278801e-07 -0.0065330715 0 4665300 -0.0065330721 -0.0065330721 -3.6749394e-08 7.723915e-08 4.73168e-08 -2.3480413e-07 -0.0065330721 0 4665400 -0.0065330728 -0.0065330728 -3.500574e-08 8.1440779e-08 5.0288932e-08 -2.3674693e-07 -0.0065330728 0 4665500 -0.0065330734 -0.0065330734 -3.3311634e-08 8.5513445e-08 5.3170281e-08 -2.3861863e-07 -0.0065330734 0 4665600 -0.006533074 -0.006533074 -3.1665571e-08 8.9461008e-08 5.5963601e-08 -2.4042132e-07 -0.006533074 0 4665700 -0.0065330747 -0.0065330747 -3.0066095e-08 9.3287285e-08 5.8671553e-08 -2.4215712e-07 -0.0065330747 0 4665800 -0.0065330753 -0.0065330753 -2.8511792e-08 9.699592e-08 6.1296703e-08 -2.43828e-07 -0.0065330753 0 4665900 -0.0065330759 -0.0065330759 -2.7001288e-08 1.0059048e-07 6.3841563e-08 -2.4543591e-07 -0.0065330759 0 4666000 -0.0065330766 -0.0065330766 -2.5533273e-08 1.0407438e-07 6.6308546e-08 -2.4698274e-07 -0.0065330766 0 4666100 -0.0065330772 -0.0065330772 -2.4106459e-08 1.0745097e-07 6.8699986e-08 -2.4847033e-07 -0.0065330772 0 4666200 -0.0065330778 -0.0065330778 -2.2719618e-08 1.1072343e-07 7.101815e-08 -2.4990043e-07 -0.0065330778 0 4666300 -0.0065330785 -0.0065330785 -2.1371547e-08 1.1389491e-07 7.3265235e-08 -2.5127479e-07 -0.0065330785 0 4666400 -0.0065330791 -0.0065330791 -2.0061095e-08 1.1696843e-07 7.5443355e-08 -2.5259507e-07 -0.0065330791 0 4666500 -0.0065330797 -0.0065330797 -1.8787132e-08 1.1994691e-07 7.7554587e-08 -2.5386289e-07 -0.0065330797 0 4666600 -0.0065330803 -0.0065330803 -1.7548566e-08 1.2283319e-07 7.9600923e-08 -2.5507981e-07 -0.0065330803 0 4666700 -0.006533081 -0.006533081 -1.6344366e-08 1.2563e-07 8.1584281e-08 -2.5624738e-07 -0.006533081 0 4666800 -0.0065330816 -0.0065330816 -1.51735e-08 1.2834003e-07 8.3506539e-08 -2.5736706e-07 -0.0065330816 0 4666900 -0.0065330822 -0.0065330822 -1.4034993e-08 1.3096582e-07 8.5369511e-08 -2.5844031e-07 -0.0065330822 0 4667000 -0.0065330828 -0.0065330828 -1.2927865e-08 1.3350991e-07 8.7174969e-08 -2.5946847e-07 -0.0065330828 0 4667100 -0.0065330834 -0.0065330834 -1.185123e-08 1.3597468e-07 8.8924578e-08 -2.6045295e-07 -0.0065330834 0 4667200 -0.006533084 -0.006533084 -1.0804178e-08 1.3836248e-07 9.0620003e-08 -2.6139502e-07 -0.006533084 0 4667300 -0.0065330847 -0.0065330847 -9.7858356e-09 1.406756e-07 9.226286e-08 -2.6229597e-07 -0.0065330847 0 4667400 -0.0065330853 -0.0065330853 -8.7953686e-09 1.4291623e-07 9.3854678e-08 -2.6315702e-07 -0.0065330853 0 4667500 -0.0065330859 -0.0065330859 -7.8319739e-09 1.4508649e-07 9.539695e-08 -2.6397937e-07 -0.0065330859 0 4667600 -0.0065330865 -0.0065330865 -6.8948526e-09 1.4718847e-07 9.6891141e-08 -2.6476417e-07 -0.0065330865 0 4667700 -0.0065330871 -0.0065330871 -5.9832555e-09 1.4922414e-07 9.8338657e-08 -2.6551256e-07 -0.0065330871 0 4667800 -0.0065330877 -0.0065330877 -5.0964292e-09 1.5119547e-07 9.9740861e-08 -2.6622562e-07 -0.0065330877 0 4667900 -0.0065330883 -0.0065330883 -4.2336619e-09 1.5310433e-07 1.0109907e-07 -2.6690439e-07 -0.0065330883 0 4668000 -0.0065330889 -0.0065330889 -3.3942697e-09 1.5495254e-07 1.0241459e-07 -2.6754994e-07 -0.0065330889 0 4668100 -0.0065330895 -0.0065330895 -2.5775834e-09 1.5674186e-07 1.0368862e-07 -2.6816322e-07 -0.0065330895 0 4668200 -0.0065330901 -0.0065330901 -1.7829302e-09 1.5847403e-07 1.0492241e-07 -2.6874523e-07 -0.0065330901 0 4668300 -0.0065330907 -0.0065330907 -1.009708e-09 1.6015067e-07 1.0611709e-07 -2.6929688e-07 -0.0065330907 0 4668371 -0.0065330911 -0.0065330911 -4.7338088e-10 1.6130827e-07 1.0694221e-07 -2.6967063e-07 -0.0065330911 0 Loop time of 43.7468 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653302069439 -0.00653309112225 -0.00653309112822 Force two-norm initial, final = 6.7532e-06 2.44347e-06 Force max component initial, final = 5.83298e-06 4.36555e-07 Final line search alpha, max atom move = 1 4.36555e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89037 | 0.89037 | 0.89037 | 0.0 | 2.04 Output | 0.0035222 | 0.0035222 | 0.0035222 | 0.0 | 0.01 Modify | 0.011158 | 0.011158 | 0.011158 | 0.0 | 0.03 Other | | 3.367 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4668371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4668371 -0.0065340801 -0.0065340801 -0.0014867608 0.0012120213 -0.0001601729 -0.0055121308 -0.0065340801 0 4668400 -0.0065340819 -0.0065340819 -2.536429e-05 0.00030690152 6.1253876e-05 -0.00044424827 -0.0065340819 0 4668500 -0.0065340832 -0.0065340832 -1.1125907e-06 -2.0419636e-06 -2.0967941e-06 8.0098548e-07 -0.0065340832 0 4668600 -0.0065340845 -0.0065340845 -1.0793651e-06 -2.3945265e-06 -1.7938875e-06 9.5031883e-07 -0.0065340845 0 4668700 -0.0065340857 -0.0065340857 -1.0476961e-06 -2.3279101e-06 -1.7423567e-06 9.2717842e-07 -0.0065340857 0 4668800 -0.0065340869 -0.0065340869 -1.0171046e-06 -2.2623051e-06 -1.6932099e-06 9.042012e-07 -0.0065340869 0 4668900 -0.0065340881 -0.0065340881 -9.8754804e-07 -2.1986103e-06 -1.6455092e-06 8.8147542e-07 -0.0065340881 0 4669000 -0.0065340892 -0.0065340892 -9.5898582e-07 -2.13677e-06 -1.5992072e-06 8.590198e-07 -0.0065340892 0 4669100 -0.0065340903 -0.0065340903 -9.3137923e-07 -2.0767277e-06 -1.5542607e-06 8.3685071e-07 -0.0065340903 0 4669200 -0.0065340913 -0.0065340913 -9.046913e-07 -2.0184285e-06 -1.5106278e-06 8.1498247e-07 -0.0065340913 0 4669300 -0.0065340923 -0.0065340923 -8.788867e-07 -1.9618196e-06 -1.468268e-06 7.9342746e-07 -0.0065340923 0 4669400 -0.0065340933 -0.0065340933 -8.5393167e-07 -1.9068494e-06 -1.4271419e-06 7.7219634e-07 -0.0065340933 0 4669500 -0.0065340943 -0.0065340943 -8.2979396e-07 -1.8534683e-06 -1.3872117e-06 7.5129809e-07 -0.0065340943 0 4669600 -0.0065340952 -0.0065340952 -8.0644272e-07 -1.801628e-06 -1.3484405e-06 7.3074025e-07 -0.0065340952 0 4669700 -0.0065340961 -0.0065340961 -7.8384843e-07 -1.7512816e-06 -1.3107927e-06 7.10529e-07 -0.0065340961 0 4669800 -0.006534097 -0.006534097 -7.6198288e-07 -1.702384e-06 -1.2742339e-06 6.9066927e-07 -0.006534097 0 4669900 -0.0065340979 -0.0065340979 -7.4081904e-07 -1.6548913e-06 -1.2387307e-06 6.7116486e-07 -0.0065340979 0 4670000 -0.0065340987 -0.0065340987 -7.2033106e-07 -1.6087609e-06 -1.2042509e-06 6.5201853e-07 -0.0065340987 0 4670100 -0.0065340995 -0.0065340995 -7.0049417e-07 -1.5639516e-06 -1.170763e-06 6.3323211e-07 -0.0065340995 0 4670200 -0.0065341003 -0.0065341003 -6.8128463e-07 -1.5204235e-06 -1.1382369e-06 6.1480657e-07 -0.0065341003 0 4670300 -0.0065341011 -0.0065341011 -6.6267972e-07 -1.478138e-06 -1.1066433e-06 5.9674209e-07 -0.0065341011 0 4670400 -0.0065341019 -0.0065341019 -6.4465765e-07 -1.4370575e-06 -1.0759536e-06 5.7903816e-07 -0.0065341019 0 4670500 -0.0065341026 -0.0065341026 -6.2719753e-07 -1.3971458e-06 -1.0461405e-06 5.6169364e-07 -0.0065341026 0 4670600 -0.0065341034 -0.0065341034 -6.1027934e-07 -1.3583676e-06 -1.0171772e-06 5.4470677e-07 -0.0065341034 0 4670700 -0.0065341041 -0.0065341041 -5.9388385e-07 -1.3206888e-06 -9.8903805e-07 5.2807532e-07 -0.0065341041 0 4670800 -0.0065341048 -0.0065341048 -5.7799262e-07 -1.2840764e-06 -9.6169803e-07 5.117966e-07 -0.0065341048 0 4670900 -0.0065341055 -0.0065341055 -5.6258796e-07 -1.2484984e-06 -9.3513294e-07 4.9586746e-07 -0.0065341055 0 4671000 -0.0065341062 -0.0065341062 -5.4765288e-07 -1.2139237e-06 -9.0931935e-07 4.802844e-07 -0.0065341062 0 4671100 -0.0065341069 -0.0065341069 -5.3317107e-07 -1.1803223e-06 -8.8423457e-07 4.6504363e-07 -0.0065341069 0 4671200 -0.0065341075 -0.0065341075 -5.1912686e-07 -1.1476649e-06 -8.5985664e-07 4.50141e-07 -0.0065341075 0 4671300 -0.0065341082 -0.0065341082 -5.0550519e-07 -1.1159235e-06 -8.3616425e-07 4.3557215e-07 -0.0065341082 0 4671400 -0.0065341088 -0.0065341088 -4.9229161e-07 -1.0850706e-06 -8.1313679e-07 4.2133251e-07 -0.0065341088 0 4671500 -0.0065341094 -0.0065341094 -4.7947219e-07 -1.0550796e-06 -7.9075426e-07 4.0741727e-07 -0.0065341094 0 4671600 -0.0065341101 -0.0065341101 -4.6703358e-07 -1.0259249e-06 -7.6899735e-07 3.938215e-07 -0.0065341101 0 4671700 -0.0065341107 -0.0065341107 -4.5496293e-07 -9.9758159e-07 -7.4784729e-07 3.805401e-07 -0.0065341107 0 4671800 -0.0065341113 -0.0065341113 -4.4324785e-07 -9.700255e-07 -7.2728593e-07 3.6756788e-07 -0.0065341113 0 4671900 -0.0065341119 -0.0065341119 -4.3187647e-07 -9.4323326e-07 -7.0729567e-07 3.5489953e-07 -0.0065341119 0 4672000 -0.0065341125 -0.0065341125 -4.2083732e-07 -9.1718217e-07 -6.8785947e-07 3.4252967e-07 -0.0065341125 0 4672100 -0.006534113 -0.006534113 -4.101194e-07 -8.9185027e-07 -6.6896082e-07 3.3045288e-07 -0.006534113 0 4672200 -0.0065341136 -0.0065341136 -3.997121e-07 -8.6721625e-07 -6.5058373e-07 3.1866367e-07 -0.0065341136 0 4672300 -0.0065341142 -0.0065341142 -3.8960521e-07 -8.4325948e-07 -6.3271268e-07 3.0715654e-07 -0.0065341142 0 4672400 -0.0065341147 -0.0065341147 -3.7978888e-07 -8.1995994e-07 -6.1533267e-07 2.9592596e-07 -0.0065341147 0 4672500 -0.0065341153 -0.0065341153 -3.7025365e-07 -7.9729824e-07 -5.9842914e-07 2.8496643e-07 -0.0065341153 0 4672600 -0.0065341158 -0.0065341158 -3.6099039e-07 -7.7525561e-07 -5.8198798e-07 2.7427242e-07 -0.0065341158 0 4672700 -0.0065341164 -0.0065341164 -3.5199031e-07 -7.538138e-07 -5.6599555e-07 2.6383843e-07 -0.0065341164 0 4672800 -0.0065341169 -0.0065341169 -3.4324492e-07 -7.3295515e-07 -5.504386e-07 2.5365901e-07 -0.0065341169 0 4672900 -0.0065341175 -0.0065341175 -3.3474604e-07 -7.1266257e-07 -5.3530428e-07 2.4372872e-07 -0.0065341175 0 4673000 -0.006534118 -0.006534118 -3.2648583e-07 -6.9291945e-07 -5.2058019e-07 2.3404216e-07 -0.006534118 0 4673100 -0.0065341185 -0.0065341185 -3.1845665e-07 -6.737097e-07 -5.0625426e-07 2.2459402e-07 -0.0065341185 0 4673200 -0.006534119 -0.006534119 -3.106512e-07 -6.5501774e-07 -4.9231482e-07 2.1537897e-07 -0.006534119 0 4673300 -0.0065341195 -0.0065341195 -3.030624e-07 -6.3682846e-07 -4.7875055e-07 2.063918e-07 -0.0065341195 0 4673400 -0.00653412 -0.00653412 -2.9568344e-07 -6.1912721e-07 -4.6555047e-07 1.9762737e-07 -0.00653412 0 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4678000 -0.0065341406 -0.0065341406 -1.0234288e-07 -1.5235461e-07 -1.1745588e-07 -3.7218149e-08 -0.0065341406 0 4678100 -0.006534141 -0.006534141 -1.001288e-07 -1.470272e-07 -1.134805e-07 -3.9878707e-08 -0.006534141 0 4678200 -0.0065341414 -0.0065341414 -9.7965742e-08 -1.4182528e-07 -1.0959858e-07 -4.247336e-08 -0.0065341414 0 4678300 -0.0065341418 -0.0065341418 -9.5852341e-08 -1.3674553e-07 -1.0580769e-07 -4.5003801e-08 -0.0065341418 0 4678371 -0.0065341421 -0.0065341421 -9.4381226e-08 -1.3321129e-07 -1.0317009e-07 -4.6762304e-08 -0.0065341421 0 Loop time of 43.6912 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653408011994 -0.00653414206715 -0.00653414207117 Force two-norm initial, final = 1.5411e-05 2.00398e-06 Force max component initial, final = 1.46037e-05 3.56111e-07 Final line search alpha, max atom move = 1 3.56111e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.164 | 1.164 | 1.164 | 0.0 | 2.66 Output | 0.0035224 | 0.0035224 | 0.0035224 | 0.0 | 0.01 Modify | 0.051881 | 0.051881 | 0.051881 | 0.0 | 0.12 Other | | 2.943 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4678371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4678371 -0.0065360027 -0.0065360027 -0.0027831548 0.00097801349 -0.00048661306 -0.0088408648 -0.0065360027 0 4678400 -0.0065360067 -0.0065360067 -4.6748774e-05 0.00040161822 0.00013862793 -0.00068049247 -0.0065360067 0 4678500 -0.0065360091 -0.0065360091 -1.8452209e-06 -3.272546e-06 -3.2948122e-06 1.0316955e-06 -0.0065360091 0 4678600 -0.0065360115 -0.0065360115 -1.7922242e-06 -3.6716812e-06 -2.9880879e-06 1.2830965e-06 -0.0065360115 0 4678700 -0.0065361296 -0.0065361296 -1.7637025e-06 -3.0565503e-06 -3.3578551e-06 1.1232979e-06 -0.0065361296 0 4678800 -0.0065361318 -0.0065361318 -1.7136765e-06 -3.5268424e-06 -2.8759468e-06 1.2617598e-06 -0.0065361318 0 4678900 -0.0065362498 -0.0065362498 -1.6876315e-06 -3.0391265e-06 -3.1668327e-06 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-0.0065363162 -2.3091241e-07 -4.7827605e-07 -3.9142362e-07 1.7696245e-07 -0.0065363162 0 4688100 -0.0065363165 -0.0065363165 -2.2701003e-07 -4.6942882e-07 -3.8421507e-07 1.7261379e-07 -0.0065363165 0 4688200 -0.0065363168 -0.0065363168 -2.2319189e-07 -4.6077073e-07 -3.7716047e-07 1.6835553e-07 -0.0065363168 0 4688300 -0.0065363171 -0.0065363171 -2.1945577e-07 -4.52297e-07 -3.7025594e-07 1.6418563e-07 -0.0065363171 0 4688371 -0.0065363173 -0.0065363173 -2.1685176e-07 -4.4639003e-07 -3.6544275e-07 1.6127751e-07 -0.0065363173 0 Loop time of 43.8077 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065360026908 -0.00653631731738 -0.00653631732045 Force two-norm initial, final = 2.41347e-05 1.75046e-06 Force max component initial, final = 2.34199e-05 3.00086e-07 Final line search alpha, max atom move = 1 3.00086e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.039 | 40.039 | 40.039 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73517 | 0.73517 | 0.73517 | 0.0 | 1.68 Output | 0.0034924 | 0.0034924 | 0.0034924 | 0.0 | 0.01 Modify | 0.031386 | 0.031386 | 0.031386 | 0.0 | 0.07 Other | | 2.999 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4688371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4688371 -0.0065385676 -0.0065385676 -0.0033514669 0.0012522118 -0.00060744508 -0.010699168 -0.0065385676 0 4688400 -0.0065385736 -0.0065385736 -5.6453486e-05 0.0004986223 0.00016083898 -0.00082882174 -0.0065385736 0 4688500 -0.0065385777 -0.0065385777 -2.5011542e-06 -3.914647e-06 -4.4925596e-06 9.0374393e-07 -0.0065385777 0 4688600 -0.0065385816 -0.0065385816 -2.4304939e-06 -4.4405367e-06 -4.0894728e-06 1.2385278e-06 -0.0065385816 0 4688700 -0.0065385853 -0.0065385853 -2.3630693e-06 -4.3376138e-06 -3.9920584e-06 1.2404643e-06 -0.0065385853 0 4688800 -0.0065385889 -0.0065385889 -2.2979977e-06 -4.2360683e-06 -3.8984095e-06 1.2404847e-06 -0.0065385889 0 4688900 -0.0065385923 -0.0065385923 -2.2351804e-06 -4.1371855e-06 -3.8072355e-06 1.2388799e-06 -0.0065385923 0 4689000 -0.0065385956 -0.0065385956 -2.1745237e-06 -4.0408956e-06 -3.7184641e-06 1.2357885e-06 -0.0065385956 0 4689100 -0.0065385987 -0.0065385987 -2.1159386e-06 -3.9471271e-06 -3.6320283e-06 1.2313396e-06 -0.0065385987 0 4689200 -0.0065386018 -0.0065386018 -2.0593402e-06 -3.8558106e-06 -3.5478633e-06 1.2256533e-06 -0.0065386018 0 4689300 -0.0065386046 -0.0065386046 -2.0046477e-06 -3.7668788e-06 -3.4659058e-06 1.2188415e-06 -0.0065386046 0 4689400 -0.0065386074 -0.0065386074 -1.9517843e-06 -3.6802662e-06 -3.3860948e-06 1.2110081e-06 -0.0065386074 0 4689500 -0.0065386101 -0.0065386101 -1.9006766e-06 -3.5959091e-06 -3.3083707e-06 1.20225e-06 -0.0065386101 0 4689600 -0.0065386126 -0.0065386126 -1.8512548e-06 -3.5137457e-06 -3.2326757e-06 1.1926571e-06 -0.0065386126 0 4689700 -0.0065386151 -0.0065386151 -1.8034523e-06 -3.4337159e-06 -3.1589539e-06 1.182313e-06 -0.0065386151 0 4689800 -0.0065386174 -0.0065386174 -1.7572055e-06 -3.3557612e-06 -3.0871507e-06 1.1712955e-06 -0.0065386174 0 4689900 -0.0065386197 -0.0065386197 -1.7124538e-06 -3.2798249e-06 -3.0172131e-06 1.1596765e-06 -0.0065386197 0 4690000 -0.0065386219 -0.0065386219 -1.6691395e-06 -3.2058518e-06 -2.9490897e-06 1.1475231e-06 -0.0065386219 0 4690100 -0.006538624 -0.006538624 -1.6272072e-06 -3.1337881e-06 -2.8827307e-06 1.1348972e-06 -0.006538624 0 4690200 -0.006538626 -0.006538626 -1.5866043e-06 -3.0635819e-06 -2.8180873e-06 1.1218563e-06 -0.006538626 0 4690300 -0.0065386279 -0.0065386279 -1.5472804e-06 -2.9951824e-06 -2.7551125e-06 1.1084537e-06 -0.0065386279 0 4690400 -0.0065386298 -0.0065386298 -1.5091873e-06 -2.9285403e-06 -2.6937605e-06 1.0947388e-06 -0.0065386298 0 4690500 -0.0065386316 -0.0065386316 -1.4722791e-06 -2.8636076e-06 -2.6339867e-06 1.080757e-06 -0.0065386316 0 4690600 -0.0065386334 -0.0065386334 -1.4365117e-06 -2.8003379e-06 -2.5757478e-06 1.0665506e-06 -0.0065386334 0 4690700 -0.0065386351 -0.0065386351 -1.4018431e-06 -2.7386859e-06 -2.5190018e-06 1.0521584e-06 -0.0065386351 0 4690800 -0.0065386367 -0.0065386367 -1.368233e-06 -2.6786074e-06 -2.4637078e-06 1.0376164e-06 -0.0065386367 0 4690900 -0.0065386383 -0.0065386383 -1.3356428e-06 -2.6200598e-06 -2.4098261e-06 1.0229576e-06 -0.0065386383 0 4691000 -0.0065386398 -0.0065386398 -1.3040357e-06 -2.5630015e-06 -2.3573181e-06 1.0082125e-06 -0.0065386398 0 4691100 -0.0065386413 -0.0065386413 -1.2733763e-06 -2.5073918e-06 -2.3061463e-06 9.9340912e-07 -0.0065386413 0 4691200 -0.0065386427 -0.0065386427 -1.2436309e-06 -2.4531916e-06 -2.2562741e-06 9.7857315e-07 -0.0065386427 0 4691300 -0.0065386441 -0.0065386441 -1.2147669e-06 -2.4003626e-06 -2.2076663e-06 9.6372828e-07 -0.0065386441 0 4691400 -0.0065386454 -0.0065386454 -1.1867533e-06 -2.3488677e-06 -2.1602882e-06 9.4889606e-07 -0.0065386454 0 4691500 -0.0065386467 -0.0065386467 -1.1595602e-06 -2.2986705e-06 -2.1141065e-06 9.3409629e-07 -0.0065386467 0 4691600 -0.0065386479 -0.0065386479 -1.1331592e-06 -2.2497361e-06 -2.0690886e-06 9.1934702e-07 -0.0065386479 0 4691700 -0.0065386492 -0.0065386492 -1.1075228e-06 -2.2020302e-06 -2.0252028e-06 9.0466468e-07 -0.0065386492 0 4691800 -0.0065386503 -0.0065386503 -1.0826246e-06 -2.1555197e-06 -1.9824185e-06 8.9006427e-07 -0.0065386503 0 4691900 -0.0065386515 -0.0065386515 -1.0584395e-06 -2.1101721e-06 -1.9407057e-06 8.7555932e-07 -0.0065386515 0 4692000 -0.0065386526 -0.0065386526 -1.0349431e-06 -2.0659561e-06 -1.9000354e-06 8.6116214e-07 -0.0065386526 0 4692100 -0.0065386537 -0.0065386537 -1.0121122e-06 -2.0228413e-06 -1.8603793e-06 8.4688378e-07 -0.0065386537 0 4692200 -0.0065386547 -0.0065386547 -9.8992449e-07 -1.9807977e-06 -1.82171e-06 8.3273423e-07 -0.0065386547 0 4692300 -0.0065386557 -0.0065386557 -9.6835837e-07 -1.9397967e-06 -1.7840008e-06 8.187224e-07 -0.0065386557 0 4692400 -0.0065386567 -0.0065386567 -9.4739322e-07 -1.8998101e-06 -1.7472258e-06 8.0485626e-07 -0.0065386567 0 4692500 -0.0065386577 -0.0065386577 -9.2700918e-07 -1.8608107e-06 -1.7113597e-06 7.9114289e-07 -0.0065386577 0 4692600 -0.0065386586 -0.0065386586 -9.0718715e-07 -1.8227718e-06 -1.6763781e-06 7.7758852e-07 -0.0065386586 0 4692700 -0.0065386596 -0.0065386596 -8.8790877e-07 -1.7856678e-06 -1.6422572e-06 7.6419864e-07 -0.0065386596 0 4692800 -0.0065386605 -0.0065386605 -8.6915635e-07 -1.7494735e-06 -1.6089736e-06 7.5097803e-07 -0.0065386605 0 4692900 -0.0065386613 -0.0065386613 -8.5091291e-07 -1.7141645e-06 -1.5765051e-06 7.379308e-07 -0.0065386613 0 4693000 -0.0065386622 -0.0065386622 -8.3316206e-07 -1.6797171e-06 -1.5448295e-06 7.2506043e-07 -0.0065386622 0 4693100 -0.006538663 -0.006538663 -8.1588805e-07 -1.6461083e-06 -1.5139258e-06 7.1236991e-07 -0.006538663 0 4693200 -0.0065386638 -0.0065386638 -7.9907571e-07 -1.6133156e-06 -1.4837732e-06 6.9986163e-07 -0.0065386638 0 4693300 -0.0065386646 -0.0065386646 -7.827104e-07 -1.5813172e-06 -1.4543515e-06 6.8753754e-07 -0.0065386646 0 4693400 -0.0065386654 -0.0065386654 -7.6677806e-07 -1.550092e-06 -1.4256413e-06 6.7539917e-07 -0.0065386654 0 4693500 -0.0065386661 -0.0065386661 -7.512651e-07 -1.5196194e-06 -1.3976235e-06 6.6344762e-07 -0.0065386661 0 4693600 -0.0065386669 -0.0065386669 -7.3615845e-07 -1.4898792e-06 -1.3702797e-06 6.5168362e-07 -0.0065386669 0 4693700 -0.0065386676 -0.0065386676 -7.214455e-07 -1.4608521e-06 -1.3435919e-06 6.4010754e-07 -0.0065386676 0 4693800 -0.0065386683 -0.0065386683 -7.0711409e-07 -1.4325191e-06 -1.3175427e-06 6.2871948e-07 -0.0065386683 0 4693900 -0.006538669 -0.006538669 -6.9315247e-07 -1.4048617e-06 -1.292115e-06 6.1751923e-07 -0.006538669 0 4694000 -0.0065386696 -0.0065386696 -6.7954937e-07 -1.3778621e-06 -1.2672923e-06 6.0650629e-07 -0.0065386696 0 4694100 -0.0065386703 -0.0065386703 -6.6629384e-07 -1.3515028e-06 -1.2430587e-06 5.9567998e-07 -0.0065386703 0 4694200 -0.0065386709 -0.0065386709 -6.5337537e-07 -1.325767e-06 -1.2193985e-06 5.8503936e-07 -0.0065386709 0 4694300 -0.0065386716 -0.0065386716 -6.4078378e-07 -1.3006381e-06 -1.1962965e-06 5.745833e-07 -0.0065386716 0 4694400 -0.0065386722 -0.0065386722 -6.2850925e-07 -1.2761001e-06 -1.1737381e-06 5.6431049e-07 -0.0065386722 0 4694500 -0.0065386728 -0.0065386728 -6.1654232e-07 -1.2521376e-06 -1.1517088e-06 5.5421947e-07 -0.0065386728 0 4694600 -0.0065386734 -0.0065386734 -6.0487382e-07 -1.2287353e-06 -1.1301948e-06 5.4430862e-07 -0.0065386734 0 4694700 -0.006538674 -0.006538674 -5.9349492e-07 -1.2058785e-06 -1.1091824e-06 5.345762e-07 -0.006538674 0 4694800 -0.0065386746 -0.0065386746 -5.8239709e-07 -1.183553e-06 -1.0886586e-06 5.2502035e-07 -0.0065386746 0 4694900 -0.0065386751 -0.0065386751 -5.7157206e-07 -1.1617448e-06 -1.0686105e-06 5.1563911e-07 -0.0065386751 0 4695000 -0.0065386757 -0.0065386757 -5.6101185e-07 -1.1404404e-06 -1.0490255e-06 5.0643041e-07 -0.0065386757 0 4695100 -0.0065386762 -0.0065386762 -5.5070877e-07 -1.1196266e-06 -1.0298918e-06 4.9739211e-07 -0.0065386762 0 4695200 -0.0065386767 -0.0065386767 -5.4065535e-07 -1.0992907e-06 -1.0111974e-06 4.8852199e-07 -0.0065386767 0 4695300 -0.0065386773 -0.0065386773 -5.308444e-07 -1.0794202e-06 -9.9293085e-07 4.798178e-07 -0.0065386773 0 4695400 -0.0065386778 -0.0065386778 -5.2126893e-07 -1.0600029e-06 -9.750811e-07 4.7127722e-07 -0.0065386778 0 4695500 -0.0065386783 -0.0065386783 -5.1192223e-07 -1.0410272e-06 -9.5763731e-07 4.6289784e-07 -0.0065386783 0 4695600 -0.0065386788 -0.0065386788 -5.0279775e-07 -1.0224816e-06 -9.4058893e-07 4.5467729e-07 -0.0065386788 0 4695700 -0.0065386793 -0.0065386793 -4.938892e-07 -1.004355e-06 -9.2392573e-07 4.4661311e-07 -0.0065386793 0 4695800 -0.0065386797 -0.0065386797 -4.8519047e-07 -9.8663652e-07 -9.0763775e-07 4.3870285e-07 -0.0065386797 0 4695900 -0.0065386802 -0.0065386802 -4.7669566e-07 -9.6931568e-07 -8.9171532e-07 4.3094403e-07 -0.0065386802 0 4696000 -0.0065386807 -0.0065386807 -4.6839903e-07 -9.5238224e-07 -8.7614901e-07 4.2333416e-07 -0.0065386807 0 4696100 -0.0065386811 -0.0065386811 -4.6029507e-07 -9.3582625e-07 -8.6092968e-07 4.1587073e-07 -0.0065386811 0 4696200 -0.0065386816 -0.0065386816 -4.523784e-07 -9.1963802e-07 -8.4604842e-07 4.0855124e-07 -0.0065386816 0 4696300 -0.006538682 -0.006538682 -4.4464385e-07 -9.0380816e-07 -8.3149657e-07 4.0137319e-07 -0.006538682 0 4696400 -0.0065386824 -0.0065386824 -4.3708637e-07 -8.8832748e-07 -8.1726569e-07 3.9433407e-07 -0.0065386824 0 4696500 -0.0065386829 -0.0065386829 -4.297011e-07 -8.731871e-07 -8.0334763e-07 3.8743142e-07 -0.0065386829 0 4696600 -0.0065386833 -0.0065386833 -4.2248334e-07 -8.5837835e-07 -7.897344e-07 3.8066272e-07 -0.0065386833 0 4696700 -0.0065386837 -0.0065386837 -4.1542851e-07 -8.4389281e-07 -7.7641824e-07 3.7402552e-07 -0.0065386837 0 4696800 -0.0065386841 -0.0065386841 -4.0853217e-07 -8.2972229e-07 -7.6339164e-07 3.675174e-07 -0.0065386841 0 4696900 -0.0065386845 -0.0065386845 -4.0179004e-07 -8.1585879e-07 -7.5064724e-07 3.6113589e-07 -0.0065386845 0 4697000 -0.0065386849 -0.0065386849 -3.9519798e-07 -8.0229459e-07 -7.3817794e-07 3.5487859e-07 -0.0065386849 0 4697100 -0.0065386853 -0.0065386853 -3.8875193e-07 -7.8902213e-07 -7.259768e-07 3.4874315e-07 -0.0065386853 0 4697200 -0.0065386857 -0.0065386857 -3.8244799e-07 -7.7603408e-07 -7.1403705e-07 3.4272717e-07 -0.0065386857 0 4697300 -0.0065386861 -0.0065386861 -3.7628237e-07 -7.633233e-07 -7.0235215e-07 3.3682833e-07 -0.0065386861 0 4697400 -0.0065386865 -0.0065386865 -3.7025141e-07 -7.5088284e-07 -6.909157e-07 3.3104433e-07 -0.0065386865 0 4697500 -0.0065386868 -0.0065386868 -3.6435153e-07 -7.3870596e-07 -6.797215e-07 3.2537288e-07 -0.0065386868 0 4697600 -0.0065386872 -0.0065386872 -3.5857927e-07 -7.2678607e-07 -6.6876351e-07 3.1981176e-07 -0.0065386872 0 4697700 -0.0065386876 -0.0065386876 -3.529313e-07 -7.1511678e-07 -6.5803584e-07 3.1435871e-07 -0.0065386876 0 4697800 -0.0065386879 -0.0065386879 -3.4740436e-07 -7.0369188e-07 -6.4753279e-07 3.0901159e-07 -0.0065386879 0 4697900 -0.0065386883 -0.0065386883 -3.4199529e-07 -6.9250532e-07 -6.3724877e-07 3.0376823e-07 -0.0065386883 0 4698000 -0.0065386886 -0.0065386886 -3.3670102e-07 -6.8155117e-07 -6.2717838e-07 2.986265e-07 -0.0065386886 0 4698100 -0.006538689 -0.006538689 -3.3151859e-07 -6.7082374e-07 -6.1731635e-07 2.9358433e-07 -0.006538689 0 4698200 -0.0065386893 -0.0065386893 -3.2644512e-07 -6.6031746e-07 -6.0765757e-07 2.8863965e-07 -0.0065386893 0 4698300 -0.0065386896 -0.0065386896 -3.2147781e-07 -6.5002687e-07 -5.9819702e-07 2.8379047e-07 -0.0065386896 0 4698371 -0.0065386899 -0.0065386899 -3.1801397e-07 -6.428486e-07 -5.9159771e-07 2.8040441e-07 -0.0065386899 0 Loop time of 43.8346 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653856759505 -0.00653868987292 -0.00653868987623 Force two-norm initial, final = 2.9309e-05 1.81895e-06 Force max component initial, final = 2.83358e-05 3.12658e-07 Final line search alpha, max atom move = 1 3.12658e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.329 | 39.329 | 39.329 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0361 | 1.0361 | 1.0361 | 0.0 | 2.36 Output | 0.044389 | 0.044389 | 0.044389 | 0.0 | 0.10 Modify | 0.072239 | 0.072239 | 0.072239 | 0.0 | 0.16 Other | | 3.353 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4698371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4698371 -0.0065411562 -0.0065411562 -0.0036481271 0.0018907977 -0.00022947635 -0.012605703 -0.0065411562 0 4698400 -0.0065411648 -0.0065411648 -6.1832104e-05 0.00060673509 0.0002165187 -0.0010087501 -0.0065411648 0 4698500 -0.0065411708 -0.0065411708 -3.0271097e-06 -3.9928419e-06 -5.4944647e-06 4.0597755e-07 -0.0065411708 0 4698600 -0.0065411765 -0.0065411765 -2.9428607e-06 -4.6396641e-06 -5.0381022e-06 8.4918415e-07 -0.0065411765 0 4698700 -0.0065411819 -0.0065411819 -2.8624656e-06 -4.5377833e-06 -4.9246421e-06 8.7502868e-07 -0.0065411819 0 4698800 -0.0065411872 -0.0065411872 -2.7848949e-06 -4.4369256e-06 -4.8154302e-06 8.9767114e-07 -0.0065411872 0 4698900 -0.0065411922 -0.0065411922 -2.7100287e-06 -4.3386218e-06 -4.7089749e-06 9.1751067e-07 -0.0065411922 0 4699000 -0.006541197 -0.006541197 -2.6377532e-06 -4.2428071e-06 -4.605199e-06 9.3474658e-07 -0.006541197 0 4699100 -0.0065412016 -0.0065412016 -2.5679602e-06 -4.1494148e-06 -4.5040314e-06 9.4956556e-07 -0.0065412016 0 4699200 -0.006541206 -0.006541206 -2.5005469e-06 -4.0583799e-06 -4.4054032e-06 9.6214238e-07 -0.006541206 0 4699300 -0.0065412682 -0.0065412682 -2.4771058e-06 -2.5021829e-06 -6.4351593e-06 1.5060248e-06 -0.0065412682 0 4699400 -0.0065412724 -0.0065412724 -2.3834915e-06 -3.8946947e-06 -4.2427222e-06 9.8694244e-07 -0.0065412724 0 4699500 -0.0065412763 -0.0065412763 -2.3223067e-06 -3.8148101e-06 -4.1457654e-06 9.936555e-07 -0.0065412763 0 4699600 -0.0065413381 -0.0065413381 -2.2622432e-05 -7.9379652e-06 -5.9161675e-05 -7.6765656e-07 -0.0065413381 0 4699700 -0.0065413417 -0.0065413417 -2.2168494e-06 -3.601869e-06 -4.0647505e-06 1.0160714e-06 -0.0065413417 0 4699800 -0.0065413453 -0.0065413453 -2.1611793e-06 -3.5890815e-06 -3.9053577e-06 1.0109015e-06 -0.0065413453 0 4699900 -0.0065413487 -0.0065413487 -2.1073131e-06 -3.5123539e-06 -3.8215765e-06 1.0119911e-06 -0.0065413487 0 4700000 -0.006541352 -0.006541352 -2.0551846e-06 -3.4373527e-06 -3.7400642e-06 1.0118632e-06 -0.006541352 0 4700100 -0.0065413552 -0.0065413552 -2.0047259e-06 -3.3642177e-06 -3.6605733e-06 1.0106133e-06 -0.0065413552 0 4700200 -0.0065413583 -0.0065413583 -1.9558725e-06 -3.2929003e-06 -3.5830504e-06 1.0083331e-06 -0.0065413583 0 4700300 -0.0065413612 -0.0065413612 -1.9085628e-06 -3.2233524e-06 -3.5074441e-06 1.0051082e-06 -0.0065413612 0 4700400 -0.0065413641 -0.0065413641 -1.8627377e-06 -3.1555272e-06 -3.4337041e-06 1.0010183e-06 -0.0065413641 0 4700500 -0.0065413668 -0.0065413668 -1.818341e-06 -3.0893795e-06 -3.3617818e-06 9.9613814e-07 -0.0065413668 0 4700600 -0.0065413695 -0.0065413695 -1.7753191e-06 -3.024865e-06 -3.2916296e-06 9.9053733e-07 -0.0065413695 0 4700700 -0.0065413721 -0.0065413721 -1.7336204e-06 -2.9619408e-06 -3.2232012e-06 9.8428084e-07 -0.0065413721 0 4700800 -0.0065413746 -0.0065413746 -1.6931959e-06 -2.900565e-06 -3.1564519e-06 9.7742926e-07 -0.0065413746 0 4700900 -0.006541377 -0.006541377 -1.6539985e-06 -2.840697e-06 -3.0913377e-06 9.7003908e-07 -0.006541377 0 4701000 -0.0065413793 -0.0065413793 -1.6159834e-06 -2.7822972e-06 -3.027816e-06 9.6216298e-07 -0.0065413793 0 4701100 -0.0065413815 -0.0065413815 -1.5791075e-06 -2.725327e-06 -2.9658454e-06 9.5384998e-07 -0.0065413815 0 4701200 -0.0065413837 -0.0065413837 -1.5433296e-06 -2.6697491e-06 -2.9053854e-06 9.4514579e-07 -0.0065413837 0 4701300 -0.0065413858 -0.0065413858 -1.5086103e-06 -2.6155269e-06 -2.8463967e-06 9.3609289e-07 -0.0065413858 0 4701400 -0.0065413879 -0.0065413879 -1.4749118e-06 -2.562625e-06 -2.7888411e-06 9.2673084e-07 -0.0065413879 0 4701500 -0.0065413899 -0.0065413899 -1.442198e-06 -2.5110089e-06 -2.7326814e-06 9.1709637e-07 -0.0065413899 0 4701600 -0.0065413918 -0.0065413918 -1.4104341e-06 -2.4606449e-06 -2.6778811e-06 9.0722363e-07 -0.0065413918 0 4701700 -0.0065413936 -0.0065413936 -1.379587e-06 -2.4115003e-06 -2.6244051e-06 8.9714436e-07 -0.0065413936 0 4701800 -0.0065413955 -0.0065413955 -1.3496248e-06 -2.3635434e-06 -2.572219e-06 8.8688794e-07 -0.0065413955 0 4701900 -0.0065413972 -0.0065413972 -1.3205169e-06 -2.3167431e-06 -2.5212892e-06 8.7648168e-07 -0.0065413972 0 4702000 -0.0065413989 -0.0065413989 -1.2922339e-06 -2.2710694e-06 -2.4715832e-06 8.6595081e-07 -0.0065413989 0 4702100 -0.0065414006 -0.0065414006 -1.2647478e-06 -2.2264928e-06 -2.4230693e-06 8.5531878e-07 -0.0065414006 0 4702200 -0.0065414022 -0.0065414022 -1.2380314e-06 -2.1829848e-06 -2.3757165e-06 8.4460717e-07 -0.0065414022 0 4702300 -0.0065414038 -0.0065414038 -1.2120589e-06 -2.1405177e-06 -2.329495e-06 8.3383601e-07 -0.0065414038 0 4702400 -0.0065414053 -0.0065414053 -1.1868053e-06 -2.0990645e-06 -2.2843752e-06 8.2302373e-07 -0.0065414053 0 4702500 -0.0065414068 -0.0065414068 -1.1622467e-06 -2.0585986e-06 -2.2403289e-06 8.1218737e-07 -0.0065414068 0 4702600 -0.0065414082 -0.0065414082 -1.1383601e-06 -2.0190947e-06 -2.1973282e-06 8.0134257e-07 -0.0065414082 0 4702700 -0.0065414096 -0.0065414096 -1.1151234e-06 -1.9805277e-06 -2.1553461e-06 7.9050374e-07 -0.0065414096 0 4702800 -0.006541411 -0.006541411 -1.0925152e-06 -1.9428733e-06 -2.1143564e-06 7.7968413e-07 -0.006541411 0 4702900 -0.0065414124 -0.0065414124 -1.0705152e-06 -1.906108e-06 -2.0743334e-06 7.6889586e-07 -0.0065414124 0 4703000 -0.0065414137 -0.0065414137 -1.0491037e-06 -1.8702088e-06 -2.0352523e-06 7.5815003e-07 -0.0065414137 0 4703100 -0.0065414149 -0.0065414149 -1.0282617e-06 -1.8351532e-06 -1.9970887e-06 7.4745682e-07 -0.0065414149 0 4703200 -0.0065414162 -0.0065414162 -1.007971e-06 -1.8009195e-06 -1.959819e-06 7.3682545e-07 -0.0065414162 0 4703300 -0.0065414174 -0.0065414174 -9.882142e-07 -1.7674865e-06 -1.9234204e-06 7.2626435e-07 -0.0065414174 0 4703400 -0.0065414186 -0.0065414186 -9.6897427e-07 -1.7348336e-06 -1.8878703e-06 7.1578116e-07 -0.0065414186 0 4703500 -0.0065414197 -0.0065414197 -9.50235e-07 -1.7029407e-06 -1.8531471e-06 7.0538281e-07 -0.0065414197 0 4703600 -0.0065414209 -0.0065414209 -9.3198072e-07 -1.6717882e-06 -1.8192294e-06 6.9507552e-07 -0.0065414209 0 4703700 -0.006541422 -0.006541422 -9.1419634e-07 -1.6413572e-06 -1.7860967e-06 6.8486489e-07 -0.006541422 0 4703800 -0.006541423 -0.006541423 -8.968673e-07 -1.611629e-06 -1.7537288e-06 6.7475598e-07 -0.006541423 0 4703900 -0.0065414241 -0.0065414241 -8.799796e-07 -1.5825857e-06 -1.7221063e-06 6.6475321e-07 -0.0065414241 0 4704000 -0.0065414251 -0.0065414251 -8.635197e-07 -1.5542098e-06 -1.6912099e-06 6.5486059e-07 -0.0065414251 0 4704100 -0.0065414261 -0.0065414261 -8.4747457e-07 -1.5264841e-06 -1.6610212e-06 6.450816e-07 -0.0065414261 0 4704200 -0.0065414271 -0.0065414271 -8.3183164e-07 -1.499392e-06 -1.6315222e-06 6.354193e-07 -0.0065414271 0 4704300 -0.0065414281 -0.0065414281 -8.1657876e-07 -1.4729174e-06 -1.6026952e-06 6.2587632e-07 -0.0065414281 0 4704400 -0.006541429 -0.006541429 -8.0170423e-07 -1.4470445e-06 -1.5745232e-06 6.1645496e-07 -0.006541429 0 4704500 -0.00654143 -0.00654143 -7.8719676e-07 -1.4217579e-06 -1.5469895e-06 6.0715712e-07 -0.00654143 0 4704600 -0.0065414309 -0.0065414309 -7.7304541e-07 -1.3970428e-06 -1.5200778e-06 5.9798442e-07 -0.0065414309 0 4704700 -0.0065414318 -0.0065414318 -7.5923967e-07 -1.3728847e-06 -1.4937725e-06 5.8893814e-07 -0.0065414318 0 4704800 -0.0065414326 -0.0065414326 -7.4576937e-07 -1.3492693e-06 -1.4680581e-06 5.8001929e-07 -0.0065414326 0 4704900 -0.0065414335 -0.0065414335 -7.3262467e-07 -1.326183e-06 -1.4429197e-06 5.7122865e-07 -0.0065414335 0 4705000 -0.0065414343 -0.0065414343 -7.1979608e-07 -1.3036123e-06 -1.4183427e-06 5.6256675e-07 -0.0065414343 0 4705100 -0.0065414352 -0.0065414352 -7.0727442e-07 -1.2815443e-06 -1.3943129e-06 5.5403389e-07 -0.0065414352 0 4705200 -0.006541436 -0.006541436 -6.9505083e-07 -1.2599661e-06 -1.3708166e-06 5.4563018e-07 -0.006541436 0 4705300 -0.0065414368 -0.0065414368 -6.8311675e-07 -1.2388655e-06 -1.3478403e-06 5.3735553e-07 -0.0065414368 0 4705400 -0.0065414375 -0.0065414375 -6.7146387e-07 -1.2182305e-06 -1.3253709e-06 5.2920972e-07 -0.0065414375 0 4705500 -0.0065414383 -0.0065414383 -6.6008421e-07 -1.1980492e-06 -1.3033957e-06 5.2119233e-07 -0.0065414383 0 4705600 -0.0065414391 -0.0065414391 -6.4896998e-07 -1.1783105e-06 -1.2819023e-06 5.1330284e-07 -0.0065414391 0 4705700 -0.0065414398 -0.0065414398 -6.3811372e-07 -1.159003e-06 -1.2608787e-06 5.0554054e-07 -0.0065414398 0 4705800 -0.0065414405 -0.0065414405 -6.2750817e-07 -1.1401161e-06 -1.2403131e-06 4.9790468e-07 -0.0065414405 0 4705900 -0.0065414412 -0.0065414412 -6.1714631e-07 -1.1216393e-06 -1.220194e-06 4.9039433e-07 -0.0065414412 0 4706000 -0.0065414419 -0.0065414419 -6.0702133e-07 -1.1035622e-06 -1.2005103e-06 4.8300852e-07 -0.0065414419 0 4706100 -0.0065414426 -0.0065414426 -5.971267e-07 -1.085875e-06 -1.1812512e-06 4.7574616e-07 -0.0065414426 0 4706200 -0.0065414433 -0.0065414433 -5.8745602e-07 -1.068568e-06 -1.1624062e-06 4.6860609e-07 -0.0065414433 0 4706300 -0.0065414439 -0.0065414439 -5.7800315e-07 -1.0516316e-06 -1.1439649e-06 4.6158707e-07 -0.0065414439 0 4706400 -0.0065414446 -0.0065414446 -5.6876211e-07 -1.0350568e-06 -1.1259174e-06 4.5468779e-07 -0.0065414446 0 4706500 -0.0065414452 -0.0065414452 -5.5972714e-07 -1.0188345e-06 -1.1082539e-06 4.4790694e-07 -0.0065414452 0 4706600 -0.0065414459 -0.0065414459 -5.5089262e-07 -1.0029561e-06 -1.0909649e-06 4.4124307e-07 -0.0065414459 0 4706700 -0.0065414465 -0.0065414465 -5.4225316e-07 -9.8741303e-07 -1.0740412e-06 4.3469476e-07 -0.0065414465 0 4706800 -0.0065414471 -0.0065414471 -5.3380347e-07 -9.721971e-07 -1.0574738e-06 4.2826052e-07 -0.0065414471 0 4706900 -0.0065414477 -0.0065414477 -5.2553848e-07 -9.5730026e-07 -1.041254e-06 4.2193883e-07 -0.0065414477 0 4707000 -0.0065414483 -0.0065414483 -5.1745326e-07 -9.4271468e-07 -1.0253732e-06 4.1572813e-07 -0.0065414483 0 4707100 -0.0065414489 -0.0065414489 -5.0954302e-07 -9.2843272e-07 -1.0098232e-06 4.0962688e-07 -0.0065414489 0 4707200 -0.0065414495 -0.0065414495 -5.0180313e-07 -9.1444697e-07 -9.9459586e-07 4.0363346e-07 -0.0065414495 0 4707300 -0.00654145 -0.00654145 -4.9422908e-07 -9.0075022e-07 -9.7968331e-07 3.9774628e-07 -0.00654145 0 4707400 -0.0065414506 -0.0065414506 -4.8681654e-07 -8.8733542e-07 -9.6507789e-07 3.919637e-07 -0.0065414506 0 4707500 -0.0065414511 -0.0065414511 -4.7956124e-07 -8.7419572e-07 -9.5077215e-07 3.8628415e-07 -0.0065414511 0 4707600 -0.0065414517 -0.0065414517 -4.7245911e-07 -8.6132446e-07 -9.3675882e-07 3.8070594e-07 -0.0065414517 0 4707700 -0.0065414522 -0.0065414522 -4.6550618e-07 -8.4871514e-07 -9.2303085e-07 3.7522745e-07 -0.0065414522 0 4707800 -0.0065414527 -0.0065414527 -4.5869855e-07 -8.3636142e-07 -9.0958131e-07 3.6984707e-07 -0.0065414527 0 4707900 -0.0065414533 -0.0065414533 -4.5203253e-07 -8.2425718e-07 -8.9640354e-07 3.6456313e-07 -0.0065414533 0 4708000 -0.0065414538 -0.0065414538 -4.4550445e-07 -8.1239638e-07 -8.8349098e-07 3.5937401e-07 -0.0065414538 0 4708100 -0.0065414543 -0.0065414543 -4.3911079e-07 -8.007732e-07 -8.7083726e-07 3.542781e-07 -0.0065414543 0 4708200 -0.0065414548 -0.0065414548 -4.3284813e-07 -7.8938195e-07 -8.584362e-07 3.4927376e-07 -0.0065414548 0 4708300 -0.0065414553 -0.0065414553 -4.2671315e-07 -7.7821709e-07 -8.4628177e-07 3.4435942e-07 -0.0065414553 0 4708371 -0.0065414556 -0.0065414556 -4.2243305e-07 -7.7042451e-07 -8.377986e-07 3.4092397e-07 -0.0065414556 0 Loop time of 43.9355 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654115620068 -0.00654145559439 -0.00654145559921 Force two-norm initial, final = 3.46572e-05 2.19525e-06 Force max component initial, final = 3.33758e-05 4.88614e-07 Final line search alpha, max atom move = 1 4.88614e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.481 | 39.481 | 39.481 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88578 | 0.88578 | 0.88578 | 0.0 | 2.02 Output | 0.040241 | 0.040241 | 0.040241 | 0.0 | 0.09 Modify | 0.072333 | 0.072333 | 0.072333 | 0.0 | 0.16 Other | | 3.456 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4708371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4708371 -0.0065443185 -0.0065443185 -0.0041930402 0.0020565777 -0.00029037332 -0.014345325 -0.0065443185 0 4708400 -0.0065443297 -0.0065443297 -7.0764389e-05 0.00068854177 0.00024980739 -0.0011506423 -0.0065443297 0 4708500 -0.006544338 -0.006544338 -3.4943406e-06 -3.6335972e-06 -6.5252576e-06 -3.2416697e-07 -0.006544338 0 4708600 -0.0065443458 -0.0065443458 -3.3982365e-06 -4.3992409e-06 -6.0129428e-06 2.1747432e-07 -0.0065443458 0 4708700 -0.0065443534 -0.0065443534 -3.3064972e-06 -4.3068799e-06 -5.8842736e-06 2.7166179e-07 -0.0065443534 0 4708800 -0.0065443607 -0.0065443607 -3.2180034e-06 -4.2150279e-06 -5.7602741e-06 3.2129175e-07 -0.0065443607 0 4708900 -0.0065443676 -0.0065443676 -3.1326157e-06 -4.1254521e-06 -5.6392626e-06 3.6686745e-07 -0.0065443676 0 4709000 -0.0065443743 -0.0065443743 -3.0502023e-06 -4.0380956e-06 -5.5211591e-06 4.0864772e-07 -0.0065443743 0 4709100 -0.0065443808 -0.0065443808 -2.9706379e-06 -3.9528987e-06 -5.4058907e-06 4.4687567e-07 -0.0065443808 0 4709200 -0.006544387 -0.006544387 -2.8938032e-06 -3.8698034e-06 -5.2933861e-06 4.8177991e-07 -0.006544387 0 4709300 -0.006544393 -0.006544393 -2.8195848e-06 -3.7887536e-06 -5.183576e-06 5.1357531e-07 -0.006544393 0 4709400 -0.0065443987 -0.0065443987 -2.7478746e-06 -3.7096946e-06 -5.076393e-06 5.4246382e-07 -0.0065443987 0 4709500 -0.0065444043 -0.0065444043 -2.6785699e-06 -3.6325737e-06 -4.9717714e-06 5.6863528e-07 -0.0065444043 0 4709600 -0.0065444096 -0.0065444096 -2.6115728e-06 -3.5573395e-06 -4.869647e-06 5.922681e-07 -0.0065444096 0 4709700 -0.0065444148 -0.0065444148 -2.54679e-06 -3.4839421e-06 -4.7699577e-06 6.135299e-07 -0.0065444148 0 4709800 -0.0065444197 -0.0065444197 -2.4841325e-06 -3.4123331e-06 -4.6726426e-06 6.3257823e-07 -0.0065444197 0 4709900 -0.0065444245 -0.0065444245 -2.4235157e-06 -3.3424656e-06 -4.5776426e-06 6.4956109e-07 -0.0065444245 0 4710000 -0.0065444292 -0.0065444292 -2.3648588e-06 -3.274294e-06 -4.4849e-06 6.646175e-07 -0.0065444292 0 4710100 -0.0065444336 -0.0065444336 -2.3080847e-06 -3.2077737e-06 -4.3943586e-06 6.7787806e-07 -0.0065444336 0 4710200 -0.0065444379 -0.0065444379 -2.25312e-06 -3.1428618e-06 -4.3059636e-06 6.8946545e-07 -0.0065444379 0 4710300 -0.0065444421 -0.0065444421 -2.1998944e-06 -3.0795163e-06 -4.2196617e-06 6.9949485e-07 -0.0065444421 0 4710400 -0.0065444462 -0.0065444462 -2.148341e-06 -3.0176966e-06 -4.1354008e-06 7.0807442e-07 -0.0065444462 0 4710500 -0.0065444501 -0.0065444501 -2.0983958e-06 -2.957363e-06 -4.0531302e-06 7.1530569e-07 -0.0065444501 0 4710600 -0.0065444538 -0.0065444538 -2.0499978e-06 -2.898477e-06 -3.9728005e-06 7.2128399e-07 -0.0065444538 0 4710700 -0.0065444575 -0.0065444575 -2.0030886e-06 -2.8410013e-06 -3.8943633e-06 7.2609875e-07 -0.0065444575 0 4710800 -0.006544461 -0.006544461 -1.9576124e-06 -2.7848993e-06 -3.8177718e-06 7.2983393e-07 -0.006544461 0 4710900 -0.0065444645 -0.0065444645 -1.9135159e-06 -2.7301358e-06 -3.7429802e-06 7.3256829e-07 -0.0065444645 0 4711000 -0.0065444678 -0.0065444678 -1.8707481e-06 -2.6766762e-06 -3.6699437e-06 7.3437567e-07 -0.0065444678 0 4711100 -0.006544471 -0.006544471 -1.8292601e-06 -2.624487e-06 -3.5986188e-06 7.3532536e-07 -0.006544471 0 4711200 -0.0065444742 -0.0065444742 -1.7890055e-06 -2.5735357e-06 -3.528963e-06 7.3548231e-07 -0.0065444742 0 4711300 -0.0065444772 -0.0065444772 -1.7499394e-06 -2.5237905e-06 -3.460935e-06 7.3490742e-07 -0.0065444772 0 4711400 -0.0065444802 -0.0065444802 -1.712019e-06 -2.4752205e-06 -3.3944943e-06 7.3365772e-07 -0.0065444802 0 4711500 -0.006544483 -0.006544483 -1.6752036e-06 -2.4277957e-06 -3.3296017e-06 7.3178669e-07 -0.006544483 0 4711600 -0.0065444858 -0.0065444858 -1.6394537e-06 -2.3814869e-06 -3.2662186e-06 7.293444e-07 -0.0065444858 0 4711700 -0.0065444885 -0.0065444885 -1.6047319e-06 -2.3362655e-06 -3.2043078e-06 7.2637775e-07 -0.0065444885 0 4711800 -0.0065444912 -0.0065444912 -1.571002e-06 -2.292104e-06 -3.1438327e-06 7.2293065e-07 -0.0065444912 0 4711900 -0.0065444937 -0.0065444937 -1.5382296e-06 -2.2489752e-06 -3.0847577e-06 7.1904414e-07 -0.0065444937 0 4712000 -0.0065444962 -0.0065444962 -1.5063815e-06 -2.206853e-06 -3.0270482e-06 7.147567e-07 -0.0065444962 0 4712100 -0.0065444987 -0.0065444987 -1.475426e-06 -2.1657119e-06 -2.9706702e-06 7.1010425e-07 -0.0065444987 0 4712200 -0.006544501 -0.006544501 -1.4453325e-06 -2.1255268e-06 -2.915591e-06 7.0512038e-07 -0.006544501 0 4712300 -0.0065445033 -0.0065445033 -1.4160718e-06 -2.0862737e-06 -2.8617782e-06 6.9983651e-07 -0.0065445033 0 4712400 -0.0065445056 -0.0065445056 -1.3876158e-06 -2.0479289e-06 -2.8092005e-06 6.9428196e-07 -0.0065445056 0 4712500 -0.0065445078 -0.0065445078 -1.3599376e-06 -2.0104694e-06 -2.7578274e-06 6.8848412e-07 -0.0065445078 0 4712600 -0.0065445099 -0.0065445099 -1.3330112e-06 -1.9738729e-06 -2.7076291e-06 6.8246855e-07 -0.0065445099 0 4712700 -0.006544512 -0.006544512 -1.3068117e-06 -1.9381176e-06 -2.6585765e-06 6.7625908e-07 -0.006544512 0 4712800 -0.006544514 -0.006544514 -1.2813152e-06 -1.9031824e-06 -2.6106413e-06 6.6987796e-07 -0.006544514 0 4712900 -0.006544516 -0.006544516 -1.2564988e-06 -1.8690465e-06 -2.5637958e-06 6.6334587e-07 -0.006544516 0 4713000 -0.006544518 -0.006544518 -1.2323403e-06 -1.8356898e-06 -2.5180132e-06 6.5668213e-07 -0.006544518 0 4713100 -0.0065445198 -0.0065445198 -1.2088184e-06 -1.8030929e-06 -2.4732671e-06 6.4990466e-07 -0.0065445198 0 4713200 -0.0065445217 -0.0065445217 -1.1859128e-06 -1.7712365e-06 -2.429532e-06 6.4303017e-07 -0.0065445217 0 4713300 -0.0065445235 -0.0065445235 -1.1636036e-06 -1.7401021e-06 -2.386783e-06 6.3607416e-07 -0.0065445235 0 4713400 -0.0065445253 -0.0065445253 -1.1418721e-06 -1.7096717e-06 -2.3449957e-06 6.2905108e-07 -0.0065445253 0 4713500 -0.006544527 -0.006544527 -1.1206999e-06 -1.6799275e-06 -2.3041463e-06 6.2197425e-07 -0.006544527 0 4713600 -0.0065445287 -0.0065445287 -1.1000695e-06 -1.6508526e-06 -2.2642119e-06 6.1485609e-07 -0.0065445287 0 4713700 -0.0065445304 -0.0065445304 -1.0799639e-06 -1.6224301e-06 -2.2251698e-06 6.0770805e-07 -0.0065445304 0 4713800 -0.006544532 -0.006544532 -1.060367e-06 -1.5946437e-06 -2.1869981e-06 6.0054081e-07 -0.006544532 0 4713900 -0.0065445336 -0.0065445336 -1.0412629e-06 -1.5674777e-06 -2.1496753e-06 5.9336414e-07 -0.0065445336 0 4714000 -0.0065445351 -0.0065445351 -1.0226367e-06 -1.5409165e-06 -2.1131806e-06 5.8618713e-07 -0.0065445351 0 4714100 -0.0065445366 -0.0065445366 -1.0044736e-06 -1.5149452e-06 -2.0774937e-06 5.7901814e-07 -0.0065445366 0 4714200 -0.0065445381 -0.0065445381 -9.8675963e-07 -1.489549e-06 -2.0425947e-06 5.7186484e-07 -0.0065445381 0 4714300 -0.0065445396 -0.0065445396 -9.6948125e-07 -1.4647138e-06 -2.0084643e-06 5.6473432e-07 -0.0065445396 0 4714400 -0.006544541 -0.006544541 -9.5262534e-07 -1.4404255e-06 -1.9750836e-06 5.576331e-07 -0.006544541 0 4714500 -0.0065445424 -0.0065445424 -9.3617932e-07 -1.4166708e-06 -1.9424343e-06 5.5056709e-07 -0.0065445424 0 4714600 -0.0065445438 -0.0065445438 -9.2013097e-07 -1.3934363e-06 -1.9104984e-06 5.4354177e-07 -0.0065445438 0 4714700 -0.0065445452 -0.0065445452 -9.0446857e-07 -1.3707092e-06 -1.8792586e-06 5.3656207e-07 -0.0065445452 0 4714800 -0.0065445465 -0.0065445465 -8.8918075e-07 -1.348477e-06 -1.8486977e-06 5.2963255e-07 -0.0065445465 0 4714900 -0.0065445478 -0.0065445478 -8.7425656e-07 -1.3267276e-06 -1.8187993e-06 5.2275728e-07 -0.0065445478 0 4715000 -0.0065445491 -0.0065445491 -8.5968541e-07 -1.3054491e-06 -1.7895472e-06 5.1594e-07 -0.0065445491 0 4715100 -0.0065445503 -0.0065445503 -8.4545708e-07 -1.2846298e-06 -1.7609255e-06 5.0918406e-07 -0.0065445503 0 4715200 -0.0065445516 -0.0065445516 -8.3156169e-07 -1.2642585e-06 -1.732919e-06 5.0249248e-07 -0.0065445516 0 4715300 -0.0065445528 -0.0065445528 -8.179897e-07 -1.2443243e-06 -1.7055128e-06 4.9586793e-07 -0.0065445528 0 4715400 -0.006544554 -0.006544554 -8.0473188e-07 -1.2248164e-06 -1.6786921e-06 4.8931284e-07 -0.006544554 0 4715500 -0.0065445552 -0.0065445552 -7.9177931e-07 -1.2057244e-06 -1.6524429e-06 4.8282931e-07 -0.0065445552 0 4715600 -0.0065445563 -0.0065445563 -7.7912337e-07 -1.1870382e-06 -1.6267512e-06 4.7641924e-07 -0.0065445563 0 4715700 -0.0065445574 -0.0065445574 -7.6675571e-07 -1.1687478e-06 -1.6016035e-06 4.7008425e-07 -0.0065445574 0 4715800 -0.0065445585 -0.0065445585 -7.5466828e-07 -1.1508438e-06 -1.5769868e-06 4.6382574e-07 -0.0065445585 0 4715900 -0.0065445596 -0.0065445596 -7.4285326e-07 -1.1333166e-06 -1.5528881e-06 4.5764493e-07 -0.0065445596 0 4716000 -0.0065445607 -0.0065445607 -7.313031e-07 -1.1161571e-06 -1.529295e-06 4.5154282e-07 -0.0065445607 0 4716100 -0.0065445618 -0.0065445618 -7.200105e-07 -1.0993564e-06 -1.5061953e-06 4.4552025e-07 -0.0065445618 0 4716200 -0.0065445628 -0.0065445628 -7.0896838e-07 -1.0829059e-06 -1.4835771e-06 4.3957789e-07 -0.0065445628 0 4716300 -0.0065445638 -0.0065445638 -6.981699e-07 -1.066797e-06 -1.4614289e-06 4.3371624e-07 -0.0065445638 0 4716400 -0.0065445649 -0.0065445649 -6.8760843e-07 -1.0510216e-06 -1.4397393e-06 4.2793567e-07 -0.0065445649 0 4716500 -0.0065445659 -0.0065445659 -6.7727753e-07 -1.0355716e-06 -1.4184974e-06 4.2223645e-07 -0.0065445659 0 4716600 -0.0065445668 -0.0065445668 -6.6717102e-07 -1.0204392e-06 -1.3976925e-06 4.1661868e-07 -0.0065445668 0 4716700 -0.0065445678 -0.0065445678 -6.5728284e-07 -1.0056168e-06 -1.3773141e-06 4.1108238e-07 -0.0065445678 0 4716800 -0.0065445687 -0.0065445687 -6.4760718e-07 -9.9109696e-07 -1.357352e-06 4.0562742e-07 -0.0065445687 0 4716900 -0.0065445697 -0.0065445697 -6.3813838e-07 -9.7687242e-07 -1.3377964e-06 4.0025366e-07 -0.0065445697 0 4717000 -0.0065445706 -0.0065445706 -6.2887095e-07 -9.6293616e-07 -1.3186375e-06 3.9496079e-07 -0.0065445706 0 4717100 -0.0065445715 -0.0065445715 -6.1979959e-07 -9.4928129e-07 -1.2998659e-06 3.8974845e-07 -0.0065445715 0 4717200 -0.0065445724 -0.0065445724 -6.1091915e-07 -9.3590114e-07 -1.2814725e-06 3.8461623e-07 -0.0065445724 0 4717300 -0.0065445733 -0.0065445733 -6.0222463e-07 -9.2278918e-07 -1.2634484e-06 3.7956364e-07 -0.0065445733 0 4717400 -0.0065445742 -0.0065445742 -5.937112e-07 -9.0993905e-07 -1.2457846e-06 3.745901e-07 -0.0065445742 0 4717500 -0.006544575 -0.006544575 -5.8537417e-07 -8.9734457e-07 -1.2284729e-06 3.6969499e-07 -0.006544575 0 4717600 -0.0065445759 -0.0065445759 -5.7720896e-07 -8.849997e-07 -1.2115049e-06 3.6487767e-07 -0.0065445759 0 4717700 -0.0065445767 -0.0065445767 -5.6921119e-07 -8.7289855e-07 -1.1948724e-06 3.6013741e-07 -0.0065445767 0 4717800 -0.0065445775 -0.0065445775 -5.6137655e-07 -8.6103541e-07 -1.1785677e-06 3.5547348e-07 -0.0065445775 0 4717900 -0.0065445783 -0.0065445783 -5.537009e-07 -8.4940469e-07 -1.1625831e-06 3.5088507e-07 -0.0065445783 0 4718000 -0.0065445791 -0.0065445791 -5.4618019e-07 -8.3800093e-07 -1.146911e-06 3.4637139e-07 -0.0065445791 0 4718100 -0.0065445799 -0.0065445799 -5.3881051e-07 -8.2681884e-07 -1.1315442e-06 3.4193155e-07 -0.0065445799 0 4718200 -0.0065445807 -0.0065445807 -5.3158806e-07 -8.1585327e-07 -1.1164756e-06 3.3756471e-07 -0.0065445807 0 4718300 -0.0065445815 -0.0065445815 -5.2450915e-07 -8.0509913e-07 -1.1016983e-06 3.3326995e-07 -0.0065445815 0 4718371 -0.006544582 -0.006544582 -5.1956828e-07 -7.9758936e-07 -1.0913794e-06 3.3026394e-07 -0.006544582 0 Loop time of 43.8853 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654431846733 -0.00654458200935 -0.00654458201692 Force two-norm initial, final = 3.94547e-05 2.7519e-06 Force max component initial, final = 3.79694e-05 6.60501e-07 Final line search alpha, max atom move = 1 6.60501e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.488 | 39.488 | 39.488 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0571 | 1.0571 | 1.0571 | 0.0 | 2.41 Output | 0.0034814 | 0.0034814 | 0.0034814 | 0.0 | 0.01 Modify | 0.047859 | 0.047859 | 0.047859 | 0.0 | 0.11 Other | | 3.288 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4718371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4718371 -0.0065477623 -0.0065477623 -0.0046029305 0.0023969721 -0.00058580906 -0.015619955 -0.0065477623 0 4718400 -0.0065477759 -0.0065477759 -7.7254731e-05 0.00079421037 0.00023116797 -0.0012571425 -0.0065477759 0 4718500 -0.0065477864 -0.0065477864 -3.7968533e-06 -2.6086877e-06 -7.5609484e-06 -1.2209237e-06 -0.0065477864 0 4718600 -0.0065477965 -0.0065477965 -3.6935659e-06 -3.6035861e-06 -6.8858928e-06 -5.9121865e-07 -0.0065477965 0 4718700 -0.0065478061 -0.0065478061 -3.594952e-06 -3.5306649e-06 -6.7448585e-06 -5.093326e-07 -0.0065478061 0 4718800 -0.0065478155 -0.0065478155 -3.4998487e-06 -3.4572811e-06 -6.6091115e-06 -4.3315339e-07 -0.0065478155 0 4718900 -0.0065478244 -0.0065478244 -3.4081041e-06 -3.3857293e-06 -6.4764975e-06 -3.6208555e-07 -0.0065478244 0 4719000 -0.006547833 -0.006547833 -3.3195749e-06 -3.315963e-06 -6.3469355e-06 -2.9582605e-07 -0.006547833 0 4719100 -0.0065478414 -0.0065478414 -3.2341246e-06 -3.2479317e-06 -6.2203525e-06 -2.3408951e-07 -0.0065478414 0 4719200 -0.0065478494 -0.0065478494 -3.1516235e-06 -3.1815862e-06 -6.0966776e-06 -1.7660682e-07 -0.0065478494 0 4719300 -0.0065478571 -0.0065478571 -3.0719482e-06 -3.1168791e-06 -5.9758412e-06 -1.231243e-07 -0.0065478571 0 4719400 -0.0065478646 -0.0065478646 -2.9949812e-06 -3.0537648e-06 -5.8577759e-06 -7.3402824e-08 -0.0065478646 0 4719500 -0.0065478718 -0.0065478718 -2.9206106e-06 -2.9921991e-06 -5.7424157e-06 -2.7216963e-08 -0.0065478718 0 4719600 -0.0065478788 -0.0065478788 -2.8487299e-06 -2.932139e-06 -5.6296964e-06 1.5645803e-08 -0.0065478788 0 4719700 -0.0065478855 -0.0065478855 -2.7792376e-06 -2.8735433e-06 -5.5195553e-06 5.5385775e-08 -0.0065478855 0 4719800 -0.006547892 -0.006547892 -2.7120371e-06 -2.8163719e-06 -5.4119311e-06 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3.1766141e-07 -0.006547942 0 4720800 -0.0065479468 -0.0065479468 -2.1477685e-06 -2.3150348e-06 -4.4616766e-06 3.3340588e-07 -0.0065479468 0 4720900 -0.0065479514 -0.0065479514 -2.1005401e-06 -2.271219e-06 -4.3780986e-06 3.4769727e-07 -0.0065479514 0 4721000 -0.0065479558 -0.0065479558 -2.0547379e-06 -2.2284334e-06 -4.2964085e-06 3.6062811e-07 -0.0065479558 0 4721100 -0.0065479602 -0.0065479602 -2.0103091e-06 -2.1866512e-06 -4.2165615e-06 3.7228552e-07 -0.0065479602 0 4721200 -0.0065479644 -0.0065479644 -1.967203e-06 -2.1458464e-06 -4.138514e-06 3.8275155e-07 -0.0065479644 0 4721300 -0.0065479685 -0.0065479685 -1.9253712e-06 -2.1059936e-06 -4.0622234e-06 3.9210348e-07 -0.0065479685 0 4721400 -0.0065479725 -0.0065479725 -1.8847674e-06 -2.0670683e-06 -3.987648e-06 4.0041404e-07 -0.0065479725 0 4721500 -0.0065479764 -0.0065479764 -1.8453473e-06 -2.0290466e-06 -3.9147471e-06 4.0775172e-07 -0.0065479764 0 4721600 -0.0065479802 -0.0065479802 -1.8070684e-06 -1.9919052e-06 -3.8434811e-06 4.1418098e-07 -0.0065479802 0 4721700 -0.0065479839 -0.0065479839 -1.7698901e-06 -1.9556216e-06 -3.7738113e-06 4.197625e-07 -0.0065479839 0 4721800 -0.0065479875 -0.0065479875 -1.7337734e-06 -1.9201739e-06 -3.7056997e-06 4.2455337e-07 -0.0065479875 0 4721900 -0.006547991 -0.006547991 -1.6986809e-06 -1.8855406e-06 -3.6391095e-06 4.2860729e-07 -0.006547991 0 4722000 -0.0065479945 -0.0065479945 -1.6645769e-06 -1.8517012e-06 -3.5740044e-06 4.3197481e-07 -0.0065479945 0 4722100 -0.0065479978 -0.0065479978 -1.6314271e-06 -1.8186354e-06 -3.5103494e-06 4.3470347e-07 -0.0065479978 0 4722200 -0.0065480011 -0.0065480011 -1.5991986e-06 -1.7863237e-06 -3.44811e-06 4.3683796e-07 -0.0065480011 0 4722300 -0.0065480042 -0.0065480042 -1.5678597e-06 -1.7547468e-06 -3.3872526e-06 4.3842032e-07 -0.0065480042 0 4722400 -0.0065480074 -0.0065480074 -1.5373802e-06 -1.7238864e-06 -3.3277444e-06 4.3949005e-07 -0.0065480074 0 4722500 -0.0065480104 -0.0065480104 -1.5077311e-06 -1.6937243e-06 -3.2695534e-06 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2.9471898e-07 -0.0065481004 0 4727100 -0.0065481017 -0.0065481017 -7.1141141e-07 -8.3023364e-07 -1.5950866e-06 2.9108604e-07 -0.0065481017 0 4727200 -0.0065481031 -0.0065481031 -7.0176434e-07 -8.1917858e-07 -1.5736091e-06 2.8749465e-07 -0.0065481031 0 4727300 -0.0065481044 -0.0065481044 -6.9231503e-07 -8.0833904e-07 -1.5525517e-06 2.8394565e-07 -0.0065481044 0 4727400 -0.0065481057 -0.0065481057 -6.8305838e-07 -7.9771002e-07 -1.5319048e-06 2.804397e-07 -0.0065481057 0 4727500 -0.0065481069 -0.0065481069 -6.7398942e-07 -7.8728665e-07 -1.511659e-06 2.7697741e-07 -0.0065481069 0 4727600 -0.0065481082 -0.0065481082 -6.6510336e-07 -7.7706419e-07 -1.4918051e-06 2.7355925e-07 -0.0065481082 0 4727700 -0.0065481095 -0.0065481095 -6.563955e-07 -7.6703801e-07 -1.4723342e-06 2.7018566e-07 -0.0065481095 0 4727800 -0.0065481107 -0.0065481107 -6.4786133e-07 -7.5720357e-07 -1.4532374e-06 2.6685693e-07 -0.0065481107 0 4727900 -0.0065481119 -0.0065481119 -6.3949646e-07 -7.4755647e-07 -1.4345062e-06 2.635733e-07 -0.0065481119 0 4728000 -0.0065481131 -0.0065481131 -6.3129661e-07 -7.3809244e-07 -1.4161323e-06 2.6033495e-07 -0.0065481131 0 4728100 -0.0065481143 -0.0065481143 -6.2325765e-07 -7.2880728e-07 -1.3981076e-06 2.5714196e-07 -0.0065481143 0 4728200 -0.0065481155 -0.0065481155 -6.1537558e-07 -7.1969691e-07 -1.3804242e-06 2.5399438e-07 -0.0065481155 0 4728300 -0.0065481167 -0.0065481167 -6.0764647e-07 -7.1075734e-07 -1.3630743e-06 2.508922e-07 -0.0065481167 0 4728371 -0.0065481175 -0.0065481175 -6.022496e-07 -7.0451181e-07 -1.3509541e-06 2.4871715e-07 -0.0065481175 0 Loop time of 43.8021 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654776234103 -0.00654811745813 -0.00654811746958 Force two-norm initial, final = 4.31052e-05 3.38355e-06 Force max component initial, final = 4.13281e-05 8.23608e-07 Final line search alpha, max atom move = 1 8.23608e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.206 | 39.206 | 39.206 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81229 | 0.81229 | 0.81229 | 0.0 | 1.85 Output | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 0.01 Modify | 0.064293 | 0.064293 | 0.064293 | 0.0 | 0.15 Other | | 3.716 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4728371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4728371 -0.0065516252 -0.0065516252 -0.0050143648 0.0018519599 -0.00051943934 -0.016375615 -0.0065516252 0 4728400 -0.0065516401 -0.0065516401 -8.3279734e-05 0.00076003523 0.00029786056 -0.001307735 -0.0065516401 0 4728500 -0.0065516526 -0.0065516526 -3.9023168e-06 -1.4692119e-06 -8.131126e-06 -2.1066124e-06 -0.0065516526 0 4728600 -0.0065516645 -0.0065516645 -3.7971403e-06 -2.3766165e-06 -7.5925739e-06 -1.4222305e-06 -0.0065516645 0 4728700 -0.0065516761 -0.0065516761 -3.6966776e-06 -2.3284063e-06 -7.4435875e-06 -1.318039e-06 -0.0065516761 0 4728800 -0.0065516872 -0.0065516872 -3.5998204e-06 -2.2795481e-06 -7.2995916e-06 -1.2203214e-06 -0.0065516872 0 4728900 -0.0065516979 -0.0065516979 -3.5064117e-06 -2.2320063e-06 -7.1587959e-06 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1.2651102e-07 -0.0065520476 0 4737100 -0.0065520494 -0.0065520494 -7.7055576e-07 -5.7471431e-07 -1.8618487e-06 1.2489575e-07 -0.0065520494 0 4737200 -0.0065520513 -0.0065520513 -7.6068668e-07 -5.6752652e-07 -1.8378135e-06 1.2328002e-07 -0.0065520513 0 4737300 -0.0065520531 -0.0065520531 -7.5101587e-07 -5.6047516e-07 -1.8142383e-06 1.2166586e-07 -0.0065520531 0 4737400 -0.0065520549 -0.0065520549 -7.415382e-07 -5.5355709e-07 -1.7911126e-06 1.2005514e-07 -0.0065520549 0 4737500 -0.0065520567 -0.0065520567 -7.3224872e-07 -5.4676926e-07 -1.7684265e-06 1.1844958e-07 -0.0065520567 0 4737600 -0.0065520584 -0.0065520584 -7.2314261e-07 -5.4010864e-07 -1.74617e-06 1.1685082e-07 -0.0065520584 0 4737700 -0.0065520602 -0.0065520602 -7.142152e-07 -5.3357237e-07 -1.7243335e-06 1.152603e-07 -0.0065520602 0 4737800 -0.0065520619 -0.0065520619 -7.0546198e-07 -5.2715758e-07 -1.7029077e-06 1.1367937e-07 -0.0065520619 0 4737900 -0.0065520636 -0.0065520636 -6.9687856e-07 -5.2086152e-07 -1.6818834e-06 1.1210927e-07 -0.0065520636 0 4738000 -0.0065520653 -0.0065520653 -6.8846067e-07 -5.1468148e-07 -1.6612517e-06 1.1055113e-07 -0.0065520653 0 4738100 -0.0065520669 -0.0065520669 -6.8020418e-07 -5.0861484e-07 -1.6410037e-06 1.0900599e-07 -0.0065520669 0 4738200 -0.0065520686 -0.0065520686 -6.721051e-07 -5.0265905e-07 -1.621131e-06 1.0747478e-07 -0.0065520686 0 4738300 -0.0065520702 -0.0065520702 -6.6415953e-07 -4.968116e-07 -1.6016253e-06 1.0595834e-07 -0.0065520702 0 4738371 -0.0065520714 -0.0065520714 -6.5860929e-07 -4.9272435e-07 -1.5879946e-06 1.0489106e-07 -0.0065520714 0 Loop time of 43.5612 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655162518273 -0.00655207134591 -0.00655207136196 Force two-norm initial, final = 4.50419e-05 4.00634e-06 Force max component initial, final = 4.33101e-05 9.68719e-07 Final line search alpha, max atom move = 1 9.68719e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.244 | 39.244 | 39.244 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93886 | 0.93886 | 0.93886 | 0.0 | 2.16 Output | 0.023816 | 0.023816 | 0.023816 | 0.0 | 0.05 Modify | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.26 Other | | 3.241 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4738371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4738371 -0.0065556152 -0.0065556152 -0.0049949898 0.0016094359 -0.00036370726 -0.016230698 -0.0065556152 0 4738400 -0.0065556302 -0.0065556302 -8.2216303e-05 0.00072628862 0.00032752255 -0.0013004601 -0.0065556302 0 4738500 -0.0065556436 -0.0065556436 -3.7077699e-06 2.6494426e-08 -8.3809178e-06 -2.7688863e-06 -0.0065556436 0 4738600 -0.0065556565 -0.0065556565 -3.6090109e-06 -8.3663264e-07 -7.9237498e-06 -2.0666503e-06 -0.0065556565 0 4738700 -0.006555669 -0.006555669 -3.5146406e-06 -8.1734841e-07 -7.7732184e-06 -1.9533549e-06 -0.006555669 0 4738800 -0.0065556811 -0.0065556811 -3.4236866e-06 -7.970409e-07 -7.6274155e-06 -1.8466034e-06 -0.0065556811 0 4738900 -0.0065556927 -0.0065556927 -3.3359994e-06 -7.7747882e-07 -7.4847727e-06 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-0.0065561158 -7.0819442e-07 -1.9060157e-07 -1.849166e-06 -8.4815652e-08 -0.0065561158 0 4748000 -0.0065561179 -0.0065561179 -7.0021888e-07 -1.8869939e-07 -1.8274133e-06 -8.4543942e-08 -0.0065561179 0 4748100 -0.0065561201 -0.0065561201 -6.9239218e-07 -1.8682967e-07 -1.8060579e-06 -8.4288999e-08 -0.0065561201 0 4748200 -0.0065561221 -0.0065561221 -6.8471061e-07 -1.8499163e-07 -1.785091e-06 -8.4049212e-08 -0.0065561221 0 4748300 -0.0065561242 -0.0065561242 -6.7717062e-07 -1.8318451e-07 -1.7645042e-06 -8.3823126e-08 -0.0065561242 0 4748371 -0.0065561257 -0.0065561257 -6.7190127e-07 -1.8191984e-07 -1.7501138e-06 -8.3670151e-08 -0.0065561257 0 Loop time of 43.5887 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655561524305 -0.00655612563921 -0.00655612565963 Force two-norm initial, final = 4.46854e-05 4.51933e-06 Force max component initial, final = 4.29084e-05 1.0761e-06 Final line search alpha, max atom move = 1 1.0761e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.43 Output | 0.0035529 | 0.0035529 | 0.0035529 | 0.0 | 0.01 Modify | 0.072337 | 0.072337 | 0.072337 | 0.0 | 0.17 Other | | 3.162 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4748371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4748371 -0.0065594787 -0.0065594787 -0.0046594877 0.0011653407 -9.5639911e-05 -0.015048164 -0.0065594787 0 4748400 -0.0065594918 -0.0065594918 -7.5876546e-05 0.00062755234 0.00035288373 -0.0012080657 -0.0065594918 0 4748500 -0.0065595048 -0.0065595048 -3.2080408e-06 1.3705458e-06 -8.0039882e-06 -2.9906801e-06 -0.0065595048 0 4748600 -0.0065595172 -0.0065595172 -3.1241744e-06 6.6134599e-07 -7.7035143e-06 -2.3303551e-06 -0.0065595172 0 4748700 -0.0065595293 -0.0065595293 -3.0439792e-06 6.53357e-07 -7.5602917e-06 -2.2250028e-06 -0.0065595293 0 4748800 -0.006559541 -0.006559541 -2.9667148e-06 6.4650483e-07 -7.4211857e-06 -2.1254634e-06 -0.006559541 0 4748900 -0.0065595523 -0.0065595523 -2.8922518e-06 6.3946863e-07 -7.2850757e-06 -2.0311484e-06 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-0.006559992 0 4758000 -0.0065599945 -0.0065599945 -6.5992141e-07 1.5597264e-07 -1.8577381e-06 -2.7799875e-07 -0.0065599945 0 4758100 -0.0065599969 -0.0065599969 -6.5316335e-07 1.5375698e-07 -1.8369801e-06 -2.7626692e-07 -0.0065599969 0 4758200 -0.0065599992 -0.0065599992 -6.465262e-07 1.515843e-07 -1.8165943e-06 -2.7456865e-07 -0.0065599992 0 4758300 -0.0065600016 -0.0065600016 -6.40007e-07 1.4945373e-07 -1.7965725e-06 -2.7290226e-07 -0.0065600016 0 4758371 -0.0065600033 -0.0065600033 -6.3544839e-07 1.4796612e-07 -1.7825737e-06 -2.717376e-07 -0.0065600033 0 Loop time of 43.6478 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655947869398 -0.00656000325341 -0.0065600032768 Force two-norm initial, final = 4.14976e-05 4.83597e-06 Force max component initial, final = 3.97654e-05 1.12673e-06 Final line search alpha, max atom move = 1 1.12673e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0487 | 1.0487 | 1.0487 | 0.0 | 2.40 Output | 0.019797 | 0.019797 | 0.019797 | 0.0 | 0.05 Modify | 0.051913 | 0.051913 | 0.051913 | 0.0 | 0.12 Other | | 3.157 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4758371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4758371 -0.0065628719 -0.0065628719 -0.003936709 0.00050291986 0.00030628838 -0.012619335 -0.0065628719 0 4758400 -0.0065628815 -0.0065628815 -6.3360149e-05 0.00045130406 0.00037136365 -0.0010127482 -0.0065628815 0 4758500 -0.0065628922 -0.0065628922 -2.4487527e-06 2.0605405e-06 -6.7922407e-06 -2.6145578e-06 -0.0065628922 0 4758600 -0.0065629025 -0.0065629025 -2.3873508e-06 1.6447757e-06 -6.737563e-06 -2.0692651e-06 -0.0065629025 0 4758700 -0.0065629125 -0.0065629125 -2.328527e-06 1.6182395e-06 -6.6138098e-06 -1.9900108e-06 -0.0065629125 0 4758800 -0.0065629222 -0.0065629222 -2.2718619e-06 1.5925542e-06 -6.4931051e-06 -1.9150348e-06 -0.0065629222 0 4758900 -0.0065629316 -0.0065629316 -2.2172595e-06 1.5671504e-06 -6.3750434e-06 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-4.1951357e-07 -0.0065635642 0 4768000 -0.0065635668 -0.0065635668 -5.8964968e-07 4.1353338e-07 -1.7655876e-06 -4.1689485e-07 -0.0065635668 0 4768100 -0.0065635693 -0.0065635693 -5.8417102e-07 4.0854879e-07 -1.7467431e-06 -4.1431879e-07 -0.0065635693 0 4768200 -0.0065635718 -0.0065635718 -5.7878635e-07 4.0365605e-07 -1.7282314e-06 -4.1178375e-07 -0.0065635718 0 4768300 -0.0065635743 -0.0065635743 -5.734934e-07 3.9885326e-07 -1.7100453e-06 -4.0928813e-07 -0.0065635743 0 4768371 -0.006563576 -0.006563576 -5.6978986e-07 3.9549684e-07 -1.6973271e-06 -4.0753936e-07 -0.006563576 0 Loop time of 43.6268 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656287187008 -0.00656357599979 -0.00656357602437 Force two-norm initial, final = 3.49527e-05 4.95774e-06 Force max component initial, final = 3.33341e-05 1.13008e-06 Final line search alpha, max atom move = 1 1.13008e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0038 | 1.0038 | 1.0038 | 0.0 | 2.30 Output | 0.003494 | 0.003494 | 0.003494 | 0.0 | 0.01 Modify | 0.064146 | 0.064146 | 0.064146 | 0.0 | 0.15 Other | | 3.112 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4768371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4768371 -0.0065656454 -0.0065656454 -0.0028180408 -0.00035565806 0.00082103 -0.0089194943 -0.0065656454 0 4768400 -0.0065656508 -0.0065656508 -4.4858009e-05 0.00019918189 0.00037809713 -0.00071185305 -0.0065656508 0 4768500 -0.006565658 -0.006565658 -1.5967154e-06 1.7209715e-06 -4.7655396e-06 -1.7455783e-06 -0.006565658 0 4768600 -0.006565665 -0.006565665 -1.5609684e-06 1.7392678e-06 -5.0382115e-06 -1.3839615e-06 -0.006565665 0 4768700 -0.0065656718 -0.0065656718 -1.5264781e-06 1.7097773e-06 -4.9476339e-06 -1.3415777e-06 -0.0065656718 0 4768800 -0.0065656785 -0.0065656785 -1.4932196e-06 1.6803207e-06 -4.8585101e-06 -1.3014694e-06 -0.0065656785 0 4768900 -0.006565685 -0.006565685 -1.461139e-06 1.6513682e-06 -4.7714001e-06 -1.2633851e-06 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4773500 -0.0065658856 -0.0065658856 -6.9776914e-07 7.7521591e-07 -2.2961994e-06 -5.7232389e-07 -0.0065658856 0 4773600 -0.0065658888 -0.0065658888 -6.8955627e-07 7.6378697e-07 -2.2651483e-06 -5.6730745e-07 -0.0065658888 0 4773700 -0.0065658918 -0.0065658918 -6.8152894e-07 7.5259005e-07 -2.2347347e-06 -5.6244218e-07 -0.0065658918 0 4773800 -0.0065658949 -0.0065658949 -6.7368127e-07 7.4162025e-07 -2.2049435e-06 -5.5772058e-07 -0.0065658949 0 4773900 -0.0065658979 -0.0065658979 -6.6600766e-07 7.3087277e-07 -2.1757602e-06 -5.5313552e-07 -0.0065658979 0 4774000 -0.0065659009 -0.0065659009 -6.5850266e-07 7.203429e-07 -2.1471706e-06 -5.4868027e-07 -0.0065659009 0 4774100 -0.0065659039 -0.0065659039 -6.511611e-07 7.10026e-07 -2.1191608e-06 -5.4434847e-07 -0.0065659039 0 4774200 -0.0065659068 -0.0065659068 -6.4397795e-07 6.9991752e-07 -2.0917173e-06 -5.4013409e-07 -0.0065659068 0 4774300 -0.0065659097 -0.0065659097 -6.3694839e-07 6.9001301e-07 -2.0648268e-06 -5.3603141e-07 -0.0065659097 0 4774400 -0.0065659126 -0.0065659126 -6.3006778e-07 6.8030808e-07 -2.0384764e-06 -5.3203504e-07 -0.0065659126 0 4774500 -0.0065659155 -0.0065659155 -6.2333167e-07 6.7079844e-07 -2.0126536e-06 -5.2813986e-07 -0.0065659155 0 4774600 -0.0065659183 -0.0065659183 -6.1673574e-07 6.6147988e-07 -1.9873461e-06 -5.2434103e-07 -0.0065659183 0 4774700 -0.0065659211 -0.0065659211 -6.1027587e-07 6.5234825e-07 -1.9625419e-06 -5.2063398e-07 -0.0065659211 0 4774800 -0.0065659239 -0.0065659239 -6.0394804e-07 6.4339952e-07 -1.9382293e-06 -5.1701435e-07 -0.0065659239 0 4774900 -0.0065659267 -0.0065659267 -5.9774844e-07 6.3462971e-07 -1.9143969e-06 -5.1347808e-07 -0.0065659267 0 4775000 -0.0065659294 -0.0065659294 -5.9167334e-07 6.2603493e-07 -1.8910337e-06 -5.1002125e-07 -0.0065659294 0 4775100 -0.0065659321 -0.0065659321 -5.8571917e-07 6.1761138e-07 -1.8681287e-06 -5.0664019e-07 -0.0065659321 0 4775200 -0.0065659348 -0.0065659348 -5.798825e-07 6.093553e-07 -1.8456714e-06 -5.0333141e-07 -0.0065659348 0 4775300 -0.0065659375 -0.0065659375 -5.7415999e-07 6.0126304e-07 -1.8236514e-06 -5.0009162e-07 -0.0065659375 0 4775400 -0.0065659401 -0.0065659401 -5.6854844e-07 5.9333103e-07 -1.8020586e-06 -4.9691771e-07 -0.0065659401 0 4775500 -0.0065659427 -0.0065659427 -5.6304475e-07 5.8555576e-07 -1.7808833e-06 -4.938067e-07 -0.0065659427 0 4775600 -0.0065659453 -0.0065659453 -5.5764595e-07 5.7793376e-07 -1.7601158e-06 -4.9075581e-07 -0.0065659453 0 4775700 -0.0065659479 -0.0065659479 -5.5234914e-07 5.704617e-07 -1.7397467e-06 -4.8776238e-07 -0.0065659479 0 4775800 -0.0065659505 -0.0065659505 -5.4715155e-07 5.6313627e-07 -1.719767e-06 -4.8482391e-07 -0.0065659505 0 4775900 -0.006565953 -0.006565953 -5.4205049e-07 5.5595425e-07 -1.7001677e-06 -4.8193801e-07 -0.006565953 0 4776000 -0.0065659555 -0.0065659555 -5.3704335e-07 5.4891249e-07 -1.6809401e-06 -4.7910243e-07 -0.0065659555 0 4776100 -0.0065659581 -0.0065659581 -5.3212764e-07 5.420079e-07 -1.6620758e-06 -4.7631504e-07 -0.0065659581 0 4776200 -0.0065659605 -0.0065659605 -5.2730092e-07 5.3523745e-07 -1.6435664e-06 -4.7357383e-07 -0.0065659605 0 4776300 -0.006565963 -0.006565963 -5.2256084e-07 5.2859819e-07 -1.6254039e-06 -4.7087685e-07 -0.006565963 0 4776400 -0.0065659655 -0.0065659655 -5.1790515e-07 5.2208724e-07 -1.6075804e-06 -4.6822233e-07 -0.0065659655 0 4776500 -0.0065659679 -0.0065659679 -5.1333166e-07 5.1570175e-07 -1.5900882e-06 -4.6560854e-07 -0.0065659679 0 4776600 -0.0065659703 -0.0065659703 -5.0883823e-07 5.0943897e-07 -1.5729198e-06 -4.6303384e-07 -0.0065659703 0 4776700 -0.0065659727 -0.0065659727 -5.0442282e-07 5.0329618e-07 -1.556068e-06 -4.6049668e-07 -0.0065659727 0 4776800 -0.0065659751 -0.0065659751 -5.0008343e-07 4.9727076e-07 -1.5395254e-06 -4.5799562e-07 -0.0065659751 0 4776900 -0.0065659774 -0.0065659774 -4.9581818e-07 4.9136008e-07 -1.5232853e-06 -4.5552926e-07 -0.0065659774 0 4777000 -0.0065659798 -0.0065659798 -4.9162515e-07 4.8556165e-07 -1.5073408e-06 -4.5309629e-07 -0.0065659798 0 4777100 -0.0065659821 -0.0065659821 -4.8750258e-07 4.7987297e-07 -1.4916852e-06 -4.5069546e-07 -0.0065659821 0 4777200 -0.0065659844 -0.0065659844 -4.8344871e-07 4.7429164e-07 -1.4763122e-06 -4.4832559e-07 -0.0065659844 0 4777300 -0.0065659867 -0.0065659867 -4.7946186e-07 4.6881529e-07 -1.4612153e-06 -4.4598558e-07 -0.0065659867 0 4777400 -0.006565989 -0.006565989 -4.7554038e-07 4.6344159e-07 -1.4463884e-06 -4.4367433e-07 -0.006565989 0 4777500 -0.0065659913 -0.0065659913 -4.7168269e-07 4.581683e-07 -1.4318255e-06 -4.4139086e-07 -0.0065659913 0 4777600 -0.0065659935 -0.0065659935 -4.6788725e-07 4.5299321e-07 -1.4175208e-06 -4.391342e-07 -0.0065659935 0 4777700 -0.0065659958 -0.0065659958 -4.6415257e-07 4.4791416e-07 -1.4034684e-06 -4.3690347e-07 -0.0065659958 0 4777800 -0.006565998 -0.006565998 -4.604772e-07 4.4292904e-07 -1.3896629e-06 -4.3469777e-07 -0.006565998 0 4777900 -0.0065660002 -0.0065660002 -4.5685974e-07 4.3803578e-07 -1.3760987e-06 -4.325163e-07 -0.0065660002 0 4778000 -0.0065660024 -0.0065660024 -4.5329884e-07 4.3323237e-07 -1.3627706e-06 -4.3035831e-07 -0.0065660024 0 4778100 -0.0065660046 -0.0065660046 -4.4979317e-07 4.2851684e-07 -1.3496733e-06 -4.2822303e-07 -0.0065660046 0 4778200 -0.0065660067 -0.0065660067 -4.4634145e-07 4.2388728e-07 -1.3368019e-06 -4.2610978e-07 -0.0065660067 0 4778300 -0.0065660089 -0.0065660089 -4.4294243e-07 4.193418e-07 -1.3241512e-06 -4.2401789e-07 -0.0065660089 0 4778371 -0.0065660104 -0.0065660104 -4.4056047e-07 4.1616453e-07 -1.3153007e-06 -4.2254527e-07 -0.0065660104 0 Loop time of 43.552 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656564539755 -0.00656601040016 -0.00656601042153 Force two-norm initial, final = 2.51687e-05 4.62228e-06 Force max component initial, final = 2.35529e-05 9.97224e-07 Final line search alpha, max atom move = 1 9.97224e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.149 | 39.149 | 39.149 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2248 | 1.2248 | 1.2248 | 0.0 | 2.81 Output | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.01 Modify | 0.068182 | 0.068182 | 0.068182 | 0.0 | 0.16 Other | | 3.106 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4778371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4778371 -0.0065669701 -0.0065669701 -0.001319893 -0.0013423082 0.0014508166 -0.0040681875 -0.0065669701 0 4778400 -0.006566972 -0.006566972 -2.08464e-05 -0.00011658323 0.00037227971 -0.00031823568 -0.006566972 0 4778500 -0.0065669754 -0.0065669754 -7.8365183e-07 3.6486027e-07 -1.9923607e-06 -7.2345509e-07 -0.0065669754 0 4778600 -0.0065669788 -0.0065669788 -7.713224e-07 9.3637237e-07 -2.6603279e-06 -5.9001163e-07 -0.0065669788 0 4778700 -0.0065669822 -0.0065669822 -7.5892801e-07 9.2147436e-07 -2.6171834e-06 -5.8107498e-07 -0.0065669822 0 4778800 -0.0065669855 -0.0065669855 -7.4691547e-07 9.0517242e-07 -2.5733238e-06 -5.7259503e-07 -0.0065669855 0 4778900 -0.0065669888 -0.0065669888 -7.3527048e-07 8.8921619e-07 -2.5304864e-06 -5.6454122e-07 -0.0065669888 0 4779000 -0.006566992 -0.006566992 -7.2397807e-07 8.7360381e-07 -2.4886496e-06 -5.568884e-07 -0.006566992 0 4779100 -0.0065669951 -0.0065669951 -7.1302397e-07 8.5832857e-07 -2.4477878e-06 -5.4961266e-07 -0.0065669951 0 4779200 -0.0065669983 -0.0065669983 -7.0239459e-07 8.4338383e-07 -2.407876e-06 -5.4269161e-07 -0.0065669983 0 4779300 -0.0065670013 -0.0065670013 -6.9207697e-07 8.2876298e-07 -2.3688898e-06 -5.3610412e-07 -0.0065670013 0 4779400 -0.0065670044 -0.0065670044 -6.8205879e-07 8.144595e-07 -2.3308055e-06 -5.2983033e-07 -0.0065670044 0 4779500 -0.0065670074 -0.0065670074 -6.7232828e-07 8.0046692e-07 -2.2936002e-06 -5.2385153e-07 -0.0065670074 0 4779600 -0.0065670103 -0.0065670103 -6.628742e-07 7.8677887e-07 -2.2572513e-06 -5.1815014e-07 -0.0065670103 0 4779700 -0.0065670133 -0.0065670133 -6.5368588e-07 7.7338905e-07 -2.2217371e-06 -5.1270961e-07 -0.0065670133 0 4779800 -0.0065670162 -0.0065670162 -6.447531e-07 7.602912e-07 -2.1870361e-06 -5.0751438e-07 -0.0065670162 0 4779900 -0.006567019 -0.006567019 -6.3606613e-07 7.4747918e-07 -2.1531278e-06 -5.0254979e-07 -0.006567019 0 4780000 -0.0065670219 -0.0065670219 -6.2761566e-07 7.3494695e-07 -2.1199919e-06 -4.9780207e-07 -0.0065670219 0 4780100 -0.0065670247 -0.0065670247 -6.1939282e-07 7.2268851e-07 -2.0876087e-06 -4.9325826e-07 -0.0065670247 0 4780200 -0.0065670274 -0.0065670274 -6.1138914e-07 7.10698e-07 -2.0559593e-06 -4.8890617e-07 -0.0065670274 0 4780300 -0.0065670302 -0.0065670302 -6.0359651e-07 6.989696e-07 -2.0250248e-06 -4.8473433e-07 -0.0065670302 0 4780400 -0.0065670329 -0.0065670329 -5.960072e-07 6.8749765e-07 -1.9947873e-06 -4.8073195e-07 -0.0065670329 0 4780500 -0.0065670355 -0.0065670355 -5.8861382e-07 6.7627649e-07 -1.965229e-06 -4.7688893e-07 -0.0065670355 0 4780600 -0.0065670382 -0.0065670382 -5.8140928e-07 6.6530066e-07 -1.9363328e-06 -4.7319566e-07 -0.0065670382 0 4780700 -0.0065670408 -0.0065670408 -5.7438684e-07 6.5456469e-07 -1.908082e-06 -4.6964324e-07 -0.0065670408 0 4780800 -0.0065670434 -0.0065670434 -5.6754001e-07 6.4406328e-07 -1.8804601e-06 -4.662232e-07 -0.0065670434 0 4780900 -0.006567046 -0.006567046 -5.6086261e-07 6.3379121e-07 -1.8534514e-06 -4.6292763e-07 -0.006567046 0 4781000 -0.0065670485 -0.0065670485 -5.5434872e-07 6.2374333e-07 -1.8270404e-06 -4.5974907e-07 -0.0065670485 0 4781100 -0.006567051 -0.006567051 -5.4799267e-07 6.1391461e-07 -1.8012121e-06 -4.5668053e-07 -0.006567051 0 4781200 -0.0065670535 -0.0065670535 -5.4178902e-07 6.0430011e-07 -1.7759518e-06 -4.5371539e-07 -0.0065670535 0 4781300 -0.006567056 -0.006567056 -5.3573257e-07 5.9489496e-07 -1.7512452e-06 -4.5084751e-07 -0.006567056 0 4781400 -0.0065670585 -0.0065670585 -5.2981834e-07 5.8569443e-07 -1.7270784e-06 -4.4807103e-07 -0.0065670585 0 4781500 -0.0065670609 -0.0065670609 -5.2404154e-07 5.7669385e-07 -1.703438e-06 -4.4538052e-07 -0.0065670609 0 4781600 -0.0065670633 -0.0065670633 -5.1839761e-07 5.6788864e-07 -1.6803106e-06 -4.4277084e-07 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-0.0065670842 0 4782600 -0.0065670864 -0.0065670864 -4.6838131e-07 4.8964213e-07 -1.4745962e-06 -4.2018982e-07 -0.0065670864 0 4782700 -0.0065670886 -0.0065670886 -4.6394444e-07 4.8271025e-07 -1.4563362e-06 -4.1820735e-07 -0.0065670886 0 4782800 -0.0065670908 -0.0065670908 -4.5959787e-07 4.7592583e-07 -1.4384557e-06 -4.1626377e-07 -0.0065670908 0 4782900 -0.006567093 -0.006567093 -4.5533889e-07 4.6928543e-07 -1.4209453e-06 -4.1435682e-07 -0.006567093 0 4783000 -0.0065670951 -0.0065670951 -4.5116492e-07 4.6278564e-07 -1.403796e-06 -4.1248442e-07 -0.0065670951 0 4783100 -0.0065670973 -0.0065670973 -4.470734e-07 4.5642321e-07 -1.3869989e-06 -4.1064455e-07 -0.0065670973 0 4783200 -0.0065670994 -0.0065670994 -4.4306194e-07 4.5019489e-07 -1.3705453e-06 -4.0883537e-07 -0.0065670994 0 4783300 -0.0065671015 -0.0065671015 -4.3912819e-07 4.4409753e-07 -1.354427e-06 -4.0705511e-07 -0.0065671015 0 4783400 -0.0065671036 -0.0065671036 -4.3526991e-07 4.3812804e-07 -1.3386356e-06 -4.0530216e-07 -0.0065671036 0 4783500 -0.0065671057 -0.0065671057 -4.3148494e-07 4.3228344e-07 -1.3231633e-06 -4.0357498e-07 -0.0065671057 0 4783600 -0.0065671078 -0.0065671078 -4.2777119e-07 4.2656078e-07 -1.3080022e-06 -4.0187214e-07 -0.0065671078 0 4783700 -0.0065671099 -0.0065671099 -4.2412665e-07 4.2095718e-07 -1.2931448e-06 -4.0019229e-07 -0.0065671099 0 4783800 -0.0065671119 -0.0065671119 -4.2054938e-07 4.1546986e-07 -1.2785838e-06 -3.9853418e-07 -0.0065671119 0 4783900 -0.0065671139 -0.0065671139 -4.1703751e-07 4.1009606e-07 -1.264312e-06 -3.9689663e-07 -0.0065671139 0 4784000 -0.006567116 -0.006567116 -4.1358924e-07 4.0483311e-07 -1.2503223e-06 -3.9527855e-07 -0.006567116 0 4784100 -0.006567118 -0.006567118 -4.1020282e-07 3.9967841e-07 -1.236608e-06 -3.936789e-07 -0.006567118 0 4784200 -0.00656712 -0.00656712 -4.0687658e-07 3.9462941e-07 -1.2231624e-06 -3.9209671e-07 -0.00656712 0 4784300 -0.006567122 -0.006567122 -4.0360888e-07 3.8968362e-07 -1.2099792e-06 -3.9053109e-07 -0.006567122 0 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-0.0065671731 -3.3072483e-07 2.8466247e-07 -9.2570492e-07 -3.5113205e-07 -0.0065671731 0 4787200 -0.0065671748 -0.0065671748 -3.2864233e-07 2.8185663e-07 -9.1794879e-07 -3.4983482e-07 -0.0065671748 0 4787300 -0.0065671764 -0.0065671764 -3.2658794e-07 2.7910175e-07 -9.1032224e-07 -3.4854332e-07 -0.0065671764 0 4787400 -0.0065671781 -0.0065671781 -3.2456105e-07 2.7639669e-07 -9.028224e-07 -3.4725744e-07 -0.0065671781 0 4787500 -0.0065671798 -0.0065671798 -3.2256108e-07 2.737403e-07 -8.9544642e-07 -3.4597713e-07 -0.0065671798 0 4787600 -0.0065671814 -0.0065671814 -3.2058746e-07 2.7113149e-07 -8.8819159e-07 -3.4470229e-07 -0.0065671814 0 4787700 -0.0065671831 -0.0065671831 -3.1863962e-07 2.6856918e-07 -8.8105519e-07 -3.4343286e-07 -0.0065671831 0 4787800 -0.0065671847 -0.0065671847 -3.1671702e-07 2.6605231e-07 -8.7403461e-07 -3.4216876e-07 -0.0065671847 0 4787900 -0.0065671863 -0.0065671863 -3.1481914e-07 2.6357986e-07 -8.6712732e-07 -3.4090996e-07 -0.0065671863 0 4788000 -0.006567188 -0.006567188 -3.1294546e-07 2.6115085e-07 -8.6033083e-07 -3.3965639e-07 -0.006567188 0 4788100 -0.0065671896 -0.0065671896 -3.1109547e-07 2.5876429e-07 -8.5364271e-07 -3.3840799e-07 -0.0065671896 0 4788200 -0.0065671912 -0.0065671912 -3.092687e-07 2.5641924e-07 -8.470606e-07 -3.3716473e-07 -0.0065671912 0 4788300 -0.0065671928 -0.0065671928 -3.0746467e-07 2.5411475e-07 -8.4058219e-07 -3.3592657e-07 -0.0065671928 0 4788371 -0.0065671939 -0.0065671939 -3.0619736e-07 2.5250271e-07 -8.3604424e-07 -3.3505055e-07 -0.0065671939 0 Loop time of 43.7286 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656697006104 -0.00656719388825 -0.00656719390414 Force two-norm initial, final = 1.33283e-05 3.98551e-06 Force max component initial, final = 1.074e-05 7.80124e-07 Final line search alpha, max atom move = 1 7.80124e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.447 | 39.447 | 39.447 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0896 | 1.0896 | 1.0896 | 0.0 | 2.49 Output | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.05 Modify | 0.027274 | 0.027274 | 0.027274 | 0.0 | 0.06 Other | | 3.141 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4788371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4788371 -0.006566884 -0.006566884 0.00036241399 -0.0023202928 0.0020840462 0.0013234886 -0.006566884 0 4788400 -0.0065668851 -0.0065668851 5.5432255e-06 -0.00044871445 0.00034950618 0.00011583795 -0.0065668851 0 4788500 -0.0065668866 -0.0065668866 -2.2686507e-07 -1.1449395e-06 7.7097406e-07 -3.0662978e-07 -0.0065668866 0 4788600 -0.006566888 -0.006566888 -2.276599e-07 -6.8395026e-09 -2.8973124e-07 -3.8640897e-07 -0.006566888 0 4788700 -0.0065668895 -0.0065668895 -2.2747621e-07 -1.7374704e-09 -2.9776593e-07 -3.8292524e-07 -0.0065668895 0 4788800 -0.0065668909 -0.0065668909 -2.2727551e-07 2.4134933e-10 -3.0265771e-07 -3.7941017e-07 -0.0065668909 0 4788900 -0.0065668923 -0.0065668923 -2.2706059e-07 2.1433031e-09 -3.0734348e-07 -3.759816e-07 -0.0065668923 0 4789000 -0.0065668938 -0.0065668938 -2.2683174e-07 3.9789725e-09 -3.118376e-07 -3.7263658e-07 -0.0065668938 0 4789100 -0.0065668952 -0.0065668952 -2.2658921e-07 5.7505538e-09 -3.1614621e-07 -3.6937199e-07 -0.0065668952 0 4789200 -0.0065668966 -0.0065668966 -2.2633332e-07 7.4601493e-09 -3.2027521e-07 -3.6618491e-07 -0.0065668966 0 4789300 -0.006566898 -0.006566898 -2.2606436e-07 9.1097811e-09 -3.2423036e-07 -3.6307252e-07 -0.006566898 0 4789400 -0.0065668994 -0.0065668994 -2.2578263e-07 1.0701415e-08 -3.2801721e-07 -3.600321e-07 -0.0065668994 0 4789500 -0.0065669008 -0.0065669008 -2.2548843e-07 1.2236962e-08 -3.3164114e-07 -3.570611e-07 -0.0065669008 0 4789600 -0.0065669022 -0.0065669022 -2.2518208e-07 1.3718226e-08 -3.351074e-07 -3.5415706e-07 -0.0065669022 0 4789700 -0.0065669036 -0.0065669036 -2.2486388e-07 1.5146998e-08 -3.3842103e-07 -3.513176e-07 -0.0065669036 0 4789800 -0.006566905 -0.006566905 -2.2453415e-07 1.6524981e-08 -3.4158695e-07 -3.485405e-07 -0.006566905 0 4789900 -0.0065669063 -0.0065669063 -2.2419322e-07 1.785383e-08 -3.4460991e-07 -3.4582359e-07 -0.0065669063 0 4790000 -0.0065669077 -0.0065669077 -2.238414e-07 1.9135132e-08 -3.4749451e-07 -3.4316481e-07 -0.0065669077 0 4790100 -0.006566909 -0.006566909 -2.2347899e-07 2.0370455e-08 -3.5024523e-07 -3.4056219e-07 -0.006566909 0 4790200 -0.0065669104 -0.0065669104 -2.2310632e-07 2.1561263e-08 -3.5286638e-07 -3.3801384e-07 -0.0065669104 0 4790300 -0.0065669117 -0.0065669117 -2.227237e-07 2.2709018e-08 -3.5536219e-07 -3.3551794e-07 -0.0065669117 0 4790400 -0.0065669131 -0.0065669131 -2.2233144e-07 2.3815119e-08 -3.5773668e-07 -3.3307275e-07 -0.0065669131 0 4790500 -0.0065669144 -0.0065669144 -2.2192984e-07 2.4880901e-08 -3.5999381e-07 -3.3067662e-07 -0.0065669144 0 4790600 -0.0065669157 -0.0065669157 -2.2151921e-07 2.590769e-08 -3.6213739e-07 -3.2832794e-07 -0.0065669157 0 4790700 -0.0065669171 -0.0065669171 -2.2109986e-07 2.6896728e-08 -3.6417113e-07 -3.2602519e-07 -0.0065669171 0 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-1.8116278e-07 4.7436469e-08 -3.6573979e-07 -2.2518501e-07 -0.0065670011 0 4798100 -0.0065670021 -0.0065670021 -1.8060802e-07 4.7400156e-08 -3.6492139e-07 -2.2430284e-07 -0.0065670021 0 4798200 -0.0065670031 -0.0065670031 -1.8005479e-07 4.736087e-08 -3.6409717e-07 -2.2342806e-07 -0.0065670031 0 4798300 -0.0065670041 -0.0065670041 -1.7950308e-07 4.731874e-08 -3.6326743e-07 -2.2256054e-07 -0.0065670041 0 4798371 -0.0065670048 -0.0065670048 -1.7911231e-07 4.7287153e-08 -3.6267514e-07 -2.2194894e-07 -0.0065670048 0 Loop time of 45.1105 on 1 procs for 10000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656688399048 -0.00656700478054 -0.00656700479049 Force two-norm initial, final = 9.73202e-06 3.1536e-06 Force max component initial, final = 6.12486e-06 6.13697e-07 Final line search alpha, max atom move = 1 6.13697e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.521 | 40.521 | 40.521 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.13 | 1.13 | 1.13 | 0.0 | 2.50 Output | 0.023877 | 0.023877 | 0.023877 | 0.0 | 0.05 Modify | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.10 Other | | 3.392 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4798371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4798371 -0.0065654829 -0.0065654829 0.001962868 -0.0031329445 0.0026048906 0.006416658 -0.0065654829 0 4798400 -0.0065654862 -0.0065654862 3.0424723e-05 -0.00073919159 0.00031069731 0.00051976844 -0.0065654862 0 4798500 -0.0065654882 -0.0065654882 7.7606469e-08 -1.6802592e-06 2.8456316e-06 -9.3255293e-07 -0.0065654882 0 4798600 -0.0065654901 -0.0065654901 7.51862e-08 -9.2933684e-08 1.4737679e-06 -1.1552756e-06 -0.0065654901 0 4798700 -0.0065654919 -0.0065654919 7.4004562e-08 -8.5905505e-08 1.4247992e-06 -1.1168801e-06 -0.0065654919 0 4798800 -0.0065654937 -0.0065654937 7.2640803e-08 -8.3128052e-08 1.3810672e-06 -1.0800167e-06 -0.0065654937 0 4798900 -0.0065654954 -0.0065654954 7.1111201e-08 -8.0510466e-08 1.3386409e-06 -1.0447968e-06 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-6.6967319e-08 -2.7151346e-08 5.9297076e-09 -1.7968032e-07 -0.0065655698 0 4808100 -0.0065655704 -0.0065655704 -6.7390177e-08 -2.7050811e-08 2.7668685e-09 -1.7788659e-07 -0.0065655704 0 4808200 -0.0065655709 -0.0065655709 -6.7799316e-08 -2.6951851e-08 -3.1356201e-10 -1.7613254e-07 -0.0065655709 0 4808300 -0.0065655715 -0.0065655715 -6.8195062e-08 -2.6854407e-08 -3.3138093e-09 -1.7441697e-07 -0.0065655715 0 4808371 -0.0065655719 -0.0065655719 -6.8468097e-08 -2.6786116e-08 -5.3965027e-09 -1.7322167e-07 -0.0065655719 0 Loop time of 46.5951 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656548294552 -0.0065655718498 -0.0065655718553 Force two-norm initial, final = 2.05619e-05 2.34644e-06 Force max component initial, final = 1.69381e-05 4.61043e-07 Final line search alpha, max atom move = 1 4.61043e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.596 | 41.596 | 41.596 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1218 | 1.1218 | 1.1218 | 0.0 | 2.41 Output | 0.0047736 | 0.0047736 | 0.0047736 | 0.0 | 0.01 Modify | 0.054236 | 0.054236 | 0.054236 | 0.0 | 0.12 Other | | 3.818 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4808371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4808371 -0.0065628718 -0.0065628718 0.0035732499 -0.0033698302 0.0030630762 0.011026504 -0.0065628718 0 4808400 -0.0065628792 -0.0065628792 5.5450134e-05 -0.00093630468 0.0002390519 0.00086360317 -0.0065628792 0 4808500 -0.0065628835 -0.0065628835 2.6031032e-07 -6.4661249e-07 3.8704468e-06 -2.4429033e-06 -0.0065628835 0 4808600 -0.0065628876 -0.0065628876 2.6232149e-07 1.1497843e-06 2.367685e-06 -2.7305049e-06 -0.0065628876 0 4808700 -0.0065628914 -0.0065628914 2.6526034e-07 1.1239131e-06 2.2978018e-06 -2.6259338e-06 -0.0065628914 0 4808800 -0.0065628951 -0.0065628951 2.6744406e-07 1.0942374e-06 2.2342593e-06 -2.5261646e-06 -0.0065628951 0 4808900 -0.0065628985 -0.0065628985 2.6893608e-07 1.0653364e-06 2.1726197e-06 -2.4311479e-06 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-0.0065629742 0 4814500 -0.0065629747 -0.0065629747 9.4266796e-08 2.5134422e-07 5.0553583e-07 -4.7407966e-07 -0.0065629747 0 4814600 -0.0065629753 -0.0065629753 9.1663978e-08 2.4526499e-07 4.9347893e-07 -4.6375198e-07 -0.0065629753 0 4814700 -0.0065629758 -0.0065629758 8.9114369e-08 2.3934303e-07 4.817376e-07 -4.5373752e-07 -0.0065629758 0 4814800 -0.0065629763 -0.0065629763 8.6617279e-08 2.3357386e-07 4.7030264e-07 -4.4402467e-07 -0.0065629763 0 4814900 -0.0065629769 -0.0065629769 8.417197e-08 2.2795313e-07 4.5916512e-07 -4.3460234e-07 -0.0065629769 0 4815000 -0.0065629774 -0.0065629774 8.1777707e-08 2.2247664e-07 4.4831637e-07 -4.2545989e-07 -0.0065629774 0 4815100 -0.0065629779 -0.0065629779 7.9433712e-08 2.1714029e-07 4.3774801e-07 -4.1658717e-07 -0.0065629779 0 4815200 -0.0065629784 -0.0065629784 7.7139199e-08 2.1194013e-07 4.2745191e-07 -4.0797444e-07 -0.0065629784 0 4815300 -0.0065629789 -0.0065629789 7.4893359e-08 2.0687228e-07 4.1742019e-07 -3.9961239e-07 -0.0065629789 0 4815400 -0.0065629794 -0.0065629794 7.2695378e-08 2.0193302e-07 4.0764522e-07 -3.914921e-07 -0.0065629794 0 4815500 -0.0065629798 -0.0065629798 7.0544451e-08 1.9711873e-07 3.9811962e-07 -3.8360499e-07 -0.0065629798 0 4815600 -0.0065629803 -0.0065629803 6.8439726e-08 1.9242588e-07 3.8883619e-07 -3.759429e-07 -0.0065629803 0 4815700 -0.0065629808 -0.0065629808 6.6380382e-08 1.8785105e-07 3.7978803e-07 -3.6849794e-07 -0.0065629808 0 4815800 -0.0065629812 -0.0065629812 6.4365577e-08 1.8339094e-07 3.7096837e-07 -3.6126258e-07 -0.0065629812 0 4815900 -0.0065629817 -0.0065629817 6.2394483e-08 1.7904233e-07 3.6237071e-07 -3.542296e-07 -0.0065629817 0 4816000 -0.0065629821 -0.0065629821 6.0466255e-08 1.748021e-07 3.5398872e-07 -3.4739206e-07 -0.0065629821 0 4816100 -0.0065629825 -0.0065629825 5.8580063e-08 1.7066723e-07 3.4581627e-07 -3.4074331e-07 -0.0065629825 0 4816200 -0.006562983 -0.006562983 5.6735074e-08 1.6663476e-07 3.3784741e-07 -3.3427694e-07 -0.006562983 0 4816300 -0.0065629834 -0.0065629834 5.4930479e-08 1.6270187e-07 3.300764e-07 -3.2798683e-07 -0.0065629834 0 4816400 -0.0065629838 -0.0065629838 5.3165438e-08 1.5886576e-07 3.2249765e-07 -3.218671e-07 -0.0065629838 0 4816500 -0.0065629842 -0.0065629842 5.1439153e-08 1.5512376e-07 3.1510573e-07 -3.1591204e-07 -0.0065629842 0 4816600 -0.0065629847 -0.0065629847 4.9750807e-08 1.5147327e-07 3.0789542e-07 -3.1011627e-07 -0.0065629847 0 4816700 -0.0065629851 -0.0065629851 4.8099624e-08 1.4791177e-07 3.0086162e-07 -3.0447451e-07 -0.0065629851 0 4816800 -0.0065629855 -0.0065629855 4.6484808e-08 1.4443678e-07 2.939994e-07 -2.9898175e-07 -0.0065629855 0 4816900 -0.0065629859 -0.0065629859 4.4905577e-08 1.4104593e-07 2.8730396e-07 -2.9363316e-07 -0.0065629859 0 4817000 -0.0065629863 -0.0065629863 4.3361174e-08 1.3773692e-07 2.8077069e-07 -2.8842409e-07 -0.0065629863 0 4817100 -0.0065629866 -0.0065629866 4.1850843e-08 1.345075e-07 2.7439507e-07 -2.8335004e-07 -0.0065629866 0 4817200 -0.006562987 -0.006562987 4.037384e-08 1.3135549e-07 2.6817275e-07 -2.7840672e-07 -0.006562987 0 4817300 -0.0065629874 -0.0065629874 3.8929427e-08 1.2827878e-07 2.6209949e-07 -2.7358999e-07 -0.0065629874 0 4817400 -0.0065629878 -0.0065629878 3.7516897e-08 1.2527533e-07 2.5617121e-07 -2.6889584e-07 -0.0065629878 0 4817500 -0.0065629882 -0.0065629882 3.6135523e-08 1.2234313e-07 2.503839e-07 -2.6432045e-07 -0.0065629882 0 4817600 -0.0065629885 -0.0065629885 3.478462e-08 1.1948026e-07 2.447337e-07 -2.598601e-07 -0.0065629885 0 4817700 -0.0065629889 -0.0065629889 3.3463503e-08 1.1668484e-07 2.3921689e-07 -2.5551122e-07 -0.0065629889 0 4817800 -0.0065629893 -0.0065629893 3.21715e-08 1.1395505e-07 2.3382982e-07 -2.5127037e-07 -0.0065629893 0 4817900 -0.0065629896 -0.0065629896 3.0907954e-08 1.1128914e-07 2.2856897e-07 -2.4713425e-07 -0.0065629896 0 4818000 -0.00656299 -0.00656299 2.9672205e-08 1.0868535e-07 2.2343093e-07 -2.4309967e-07 -0.00656299 0 4818100 -0.0065629903 -0.0065629903 2.8463644e-08 1.0614208e-07 2.1841236e-07 -2.3916351e-07 -0.0065629903 0 4818200 -0.0065629907 -0.0065629907 2.7281626e-08 1.0365766e-07 2.1351006e-07 -2.3532285e-07 -0.0065629907 0 4818300 -0.006562991 -0.006562991 2.6125552e-08 1.0123055e-07 2.0872089e-07 -2.3157478e-07 -0.006562991 0 4818371 -0.0065629913 -0.0065629913 2.5320162e-08 9.9541244e-08 2.053876e-07 -2.2896836e-07 -0.0065629913 0 Loop time of 46.7541 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656287181847 -0.00656299126031 -0.00656299126375 Force two-norm initial, final = 3.21964e-05 1.85268e-06 Force max component initial, final = 2.91101e-05 3.41371e-07 Final line search alpha, max atom move = 1 3.41371e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.752 | 41.752 | 41.752 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2024 | 1.2024 | 1.2024 | 0.0 | 2.57 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.04 Modify | 0.089444 | 0.089444 | 0.089444 | 0.0 | 0.19 Other | | 3.69 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4818371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4818371 -0.006560986 -0.006560986 0.0026762372 0.00021726535 -0.0011415502 0.0089529965 -0.006560986 0 4818400 -0.0065609906 -0.0065609906 4.1867161e-05 -0.00017750505 -0.00041271939 0.00071582592 -0.0065609906 0 4818500 -0.0065609944 -0.0065609944 4.1511543e-07 1.4689498e-06 2.3821995e-06 -2.6058031e-06 -0.0065609944 0 4818600 -0.006560998 -0.006560998 4.1315985e-07 1.2795917e-06 2.767977e-06 -2.8080892e-06 -0.006560998 0 4818700 -0.0065610014 -0.0065610014 4.1115383e-07 1.2452926e-06 2.6930123e-06 -2.7048433e-06 -0.0065610014 0 4818800 -0.0065610047 -0.0065610047 4.086252e-07 1.2127014e-06 2.6194703e-06 -2.6062961e-06 -0.0065610047 0 4818900 -0.0065610078 -0.0065610078 4.0562852e-07 1.1810211e-06 2.5481825e-06 -2.5123181e-06 -0.0065610078 0 4819000 -0.0065610107 -0.0065610107 4.0221405e-07 1.150226e-06 2.479078e-06 -2.4226619e-06 -0.0065610107 0 4819100 -0.0065610136 -0.0065610136 3.9842802e-07 1.1202927e-06 2.4120859e-06 -2.3370946e-06 -0.0065610136 0 4819200 -0.0065610163 -0.0065610163 3.943129e-07 1.0911986e-06 2.3471377e-06 -2.2553976e-06 -0.0065610163 0 4819300 -0.0065610188 -0.0065610188 3.8990772e-07 1.0629212e-06 2.2841671e-06 -2.1773652e-06 -0.0065610188 0 4819400 -0.0065610213 -0.0065610213 3.8524831e-07 1.0354386e-06 2.22311e-06 -2.1028036e-06 -0.0065610213 0 4819500 -0.0065610236 -0.0065610236 3.8036751e-07 1.0087291e-06 2.1639044e-06 -2.0315309e-06 -0.0065610236 0 4819600 -0.0065610259 -0.0065610259 3.7529548e-07 9.8277159e-07 2.1064905e-06 -1.9633757e-06 -0.0065610259 0 4819700 -0.006561028 -0.006561028 3.7005979e-07 9.5754544e-07 2.0508103e-06 -1.8981764e-06 -0.006561028 0 4819800 -0.00656103 -0.00656103 3.646857e-07 9.3303035e-07 1.9968079e-06 -1.8357811e-06 -0.00656103 0 4819900 -0.006561032 -0.006561032 3.5919629e-07 9.0920653e-07 1.9444289e-06 -1.7760466e-06 -0.006561032 0 4820000 -0.0065610339 -0.0065610339 3.5361265e-07 8.860546e-07 1.8936212e-06 -1.7188379e-06 -0.0065610339 0 4820100 -0.0065610357 -0.0065610357 3.4795402e-07 8.6355564e-07 1.8443341e-06 -1.6640277e-06 -0.0065610357 0 4820200 -0.0065610374 -0.0065610374 3.4223791e-07 8.4169117e-07 1.7965186e-06 -1.611496e-06 -0.0065610374 0 4820300 -0.0065610391 -0.0065610391 3.3648031e-07 8.2044318e-07 1.7501274e-06 -1.5611297e-06 -0.0065610391 0 4820400 -0.0065610407 -0.0065610407 3.3069567e-07 7.9979405e-07 1.7051149e-06 -1.5128219e-06 -0.0065610407 0 4820500 -0.0065610422 -0.0065610422 3.2489717e-07 7.7972665e-07 1.6614366e-06 -1.4664718e-06 -0.0065610422 0 4820600 -0.0065610437 -0.0065610437 3.1909671e-07 7.6022425e-07 1.61905e-06 -1.4219842e-06 -0.0065610437 0 4820700 -0.0065610451 -0.0065610451 3.1330507e-07 7.4127056e-07 1.5779137e-06 -1.379269e-06 -0.0065610451 0 4820800 -0.0065610465 -0.0065610465 3.0753196e-07 7.2284972e-07 1.5379876e-06 -1.3382415e-06 -0.0065610465 0 4820900 -0.0065610478 -0.0065610478 3.0178611e-07 7.0494626e-07 1.4992333e-06 -1.2988212e-06 -0.0065610478 0 4821000 -0.006561049 -0.006561049 2.9607538e-07 6.8754515e-07 1.4616132e-06 -1.2609322e-06 -0.006561049 0 4821100 -0.0065610503 -0.0065610503 2.9040679e-07 6.7063173e-07 1.4250913e-06 -1.2245027e-06 -0.0065610503 0 4821200 -0.0065610514 -0.0065610514 2.8478661e-07 6.5419179e-07 1.3896327e-06 -1.1894647e-06 -0.0065610514 0 4821300 -0.0065610526 -0.0065610526 2.7922041e-07 6.3821145e-07 1.3552036e-06 -1.1557538e-06 -0.0065610526 0 4821400 -0.0065610537 -0.0065610537 2.737131e-07 6.2267726e-07 1.3217714e-06 -1.1233094e-06 -0.0065610537 0 4821500 -0.0065610548 -0.0065610548 2.6826905e-07 6.0757612e-07 1.2893045e-06 -1.0920735e-06 -0.0065610548 0 4821600 -0.0065610558 -0.0065610558 2.6289205e-07 5.9289529e-07 1.2577724e-06 -1.0619916e-06 -0.0065610558 0 4821700 -0.0065610568 -0.0065610568 2.5758539e-07 5.7862242e-07 1.2271456e-06 -1.0330119e-06 -0.0065610568 0 4821800 -0.0065610577 -0.0065610577 2.5235192e-07 5.6474547e-07 1.1973956e-06 -1.0050853e-06 -0.0065610577 0 4821900 -0.0065610587 -0.0065610587 2.471941e-07 5.5125279e-07 1.1684948e-06 -9.7816526e-07 -0.0065610587 0 4822000 -0.0065610596 -0.0065610596 2.4211395e-07 5.3813301e-07 1.1404165e-06 -9.522076e-07 -0.0065610596 0 4822100 -0.0065610605 -0.0065610605 2.3711321e-07 5.2537515e-07 1.1131349e-06 -9.271704e-07 -0.0065610605 0 4822200 -0.0065610613 -0.0065610613 2.3219324e-07 5.1296849e-07 1.0866251e-06 -9.0301386e-07 -0.0065610613 0 4822300 -0.0065610621 -0.0065610621 2.2735515e-07 5.0090267e-07 1.060863e-06 -8.7970018e-07 -0.0065610621 0 4822400 -0.0065610629 -0.0065610629 2.2259978e-07 4.891676e-07 1.0358252e-06 -8.5719345e-07 -0.0065610629 0 4822500 -0.0065610637 -0.0065610637 2.1792771e-07 4.7775351e-07 1.0114892e-06 -8.3545955e-07 -0.0065610637 0 4822600 -0.0065610645 -0.0065610645 2.1333933e-07 4.666509e-07 9.8783318e-07 -8.1446607e-07 -0.0065610645 0 4822700 -0.0065610652 -0.0065610652 2.0883483e-07 4.5585057e-07 9.6483604e-07 -7.9418213e-07 -0.0065610652 0 4822800 -0.0065610659 -0.0065610659 2.0441419e-07 4.4534356e-07 9.424774e-07 -7.745784e-07 -0.0065610659 0 4822900 -0.0065610666 -0.0065610666 2.0007725e-07 4.3512122e-07 9.2073749e-07 -7.5562696e-07 -0.0065610666 0 4823000 -0.0065610673 -0.0065610673 1.9582371e-07 4.2517513e-07 8.9959723e-07 -7.3730122e-07 -0.0065610673 0 4823100 -0.006561068 -0.006561068 1.9165314e-07 4.1549713e-07 8.7903817e-07 -7.1957588e-07 -0.006561068 0 4823200 -0.0065610686 -0.0065610686 1.8756498e-07 4.0607932e-07 8.5904245e-07 -7.0242682e-07 -0.0065610686 0 4823300 -0.0065610693 -0.0065610693 1.8355857e-07 3.96914e-07 8.3959278e-07 -6.8583106e-07 -0.0065610693 0 4823400 -0.0065610699 -0.0065610699 1.7963316e-07 3.8799373e-07 8.2067245e-07 -6.697667e-07 -0.0065610699 0 4823500 -0.0065610705 -0.0065610705 1.7578791e-07 3.7931131e-07 8.0226531e-07 -6.5421289e-07 -0.0065610705 0 4823600 -0.0065610711 -0.0065610711 1.7202191e-07 3.7085971e-07 7.843557e-07 -6.3914966e-07 -0.0065610711 0 4823700 -0.0065610716 -0.0065610716 1.683342e-07 3.6263216e-07 7.6692849e-07 -6.2455805e-07 -0.0065610716 0 4823800 -0.0065610722 -0.0065610722 1.6472373e-07 3.5462205e-07 7.4996904e-07 -6.104199e-07 -0.0065610722 0 4823900 -0.0065610728 -0.0065610728 1.6118943e-07 3.4682303e-07 7.3346318e-07 -5.967179e-07 -0.0065610728 0 4824000 -0.0065610733 -0.0065610733 1.577302e-07 3.392289e-07 7.1739723e-07 -5.8343552e-07 -0.0065610733 0 4824100 -0.0065610738 -0.0065610738 1.5434486e-07 3.3183364e-07 7.0175788e-07 -5.7055694e-07 -0.0065610738 0 4824200 -0.0065610743 -0.0065610743 1.5103224e-07 3.2463146e-07 6.8653233e-07 -5.5806708e-07 -0.0065610743 0 4824300 -0.0065610748 -0.0065610748 1.4779112e-07 3.176167e-07 6.7170815e-07 -5.4595149e-07 -0.0065610748 0 4824400 -0.0065610753 -0.0065610753 1.4462027e-07 3.1078388e-07 6.572733e-07 -5.3419639e-07 -0.0065610753 0 4824500 -0.0065610758 -0.0065610758 1.4151845e-07 3.0412773e-07 6.4321618e-07 -5.2278855e-07 -0.0065610758 0 4824600 -0.0065610763 -0.0065610763 1.3848441e-07 2.976431e-07 6.2952549e-07 -5.1171535e-07 -0.0065610763 0 4824700 -0.0065610768 -0.0065610768 1.3551689e-07 2.91325e-07 6.1619036e-07 -5.0096471e-07 -0.0065610768 0 4824800 -0.0065610772 -0.0065610772 1.326146e-07 2.8516859e-07 6.0320023e-07 -4.9052504e-07 -0.0065610772 0 4824900 -0.0065610777 -0.0065610777 1.2977628e-07 2.7916921e-07 5.9054488e-07 -4.8038526e-07 -0.0065610777 0 4825000 -0.0065610781 -0.0065610781 1.2700066e-07 2.733223e-07 5.7821444e-07 -4.7053475e-07 -0.0065610781 0 4825100 -0.0065610785 -0.0065610785 1.2428649e-07 2.6762348e-07 5.6619932e-07 -4.6096333e-07 -0.0065610785 0 4825200 -0.006561079 -0.006561079 1.216325e-07 2.6206846e-07 5.5449027e-07 -4.5166124e-07 -0.006561079 0 4825300 -0.0065610794 -0.0065610794 1.1903742e-07 2.5665312e-07 5.4307829e-07 -4.4261916e-07 -0.0065610794 0 4825400 -0.0065610798 -0.0065610798 1.1650003e-07 2.5137345e-07 5.3195473e-07 -4.3382808e-07 -0.0065610798 0 4825500 -0.0065610802 -0.0065610802 1.140191e-07 2.4622556e-07 5.2111115e-07 -4.2527942e-07 -0.0065610802 0 4825600 -0.0065610806 -0.0065610806 1.1159339e-07 2.4120568e-07 5.1053942e-07 -4.1696491e-07 -0.0065610806 0 4825700 -0.006561081 -0.006561081 1.0922172e-07 2.3631015e-07 5.0023165e-07 -4.0887663e-07 -0.006561081 0 4825800 -0.0065610813 -0.0065610813 1.0690289e-07 2.3153545e-07 4.9018019e-07 -4.0100698e-07 -0.0065610813 0 4825900 -0.0065610817 -0.0065610817 1.0463571e-07 2.2687813e-07 4.8037765e-07 -3.9334864e-07 -0.0065610817 0 4826000 -0.0065610821 -0.0065610821 1.0241904e-07 2.2233486e-07 4.7081686e-07 -3.8589461e-07 -0.0065610821 0 4826100 -0.0065610825 -0.0065610825 1.0025172e-07 2.1790241e-07 4.6149086e-07 -3.7863812e-07 -0.0065610825 0 4826200 -0.0065610828 -0.0065610828 9.8132635e-08 2.1357767e-07 4.5239296e-07 -3.7157272e-07 -0.0065610828 0 4826300 -0.0065610832 -0.0065610832 9.6060699e-08 2.0935759e-07 4.4351663e-07 -3.6469213e-07 -0.0065610832 0 4826400 -0.0065610835 -0.0065610835 9.4034786e-08 2.0523922e-07 4.3485555e-07 -3.5799041e-07 -0.0065610835 0 4826500 -0.0065610839 -0.0065610839 9.2053855e-08 2.0121973e-07 4.2640362e-07 -3.5146178e-07 -0.0065610839 0 4826600 -0.0065610842 -0.0065610842 9.0116853e-08 1.9729633e-07 4.1815491e-07 -3.4510068e-07 -0.0065610842 0 4826700 -0.0065610845 -0.0065610845 8.8222747e-08 1.9346635e-07 4.1010368e-07 -3.3890178e-07 -0.0065610845 0 4826800 -0.0065610849 -0.0065610849 8.6370522e-08 1.8972719e-07 4.0224436e-07 -3.3285998e-07 -0.0065610849 0 4826900 -0.0065610852 -0.0065610852 8.4559195e-08 1.8607632e-07 3.9457157e-07 -3.269703e-07 -0.0065610852 0 4827000 -0.0065610855 -0.0065610855 8.2787806e-08 1.825113e-07 3.8708008e-07 -3.2122797e-07 -0.0065610855 0 4827100 -0.0065610858 -0.0065610858 8.1055387e-08 1.7902976e-07 3.7976483e-07 -3.1562843e-07 -0.0065610858 0 4827200 -0.0065610861 -0.0065610861 7.9361012e-08 1.7562938e-07 3.7262091e-07 -3.1016726e-07 -0.0065610861 0 4827300 -0.0065610864 -0.0065610864 7.770377e-08 1.7230795e-07 3.6564357e-07 -3.0484021e-07 -0.0065610864 0 4827400 -0.0065610867 -0.0065610867 7.6082774e-08 1.6906329e-07 3.5882819e-07 -2.9964316e-07 -0.0065610867 0 4827500 -0.006561087 -0.006561087 7.4497156e-08 1.6589331e-07 3.5217031e-07 -2.9457215e-07 -0.006561087 0 4827600 -0.0065610873 -0.0065610873 7.2946049e-08 1.6279597e-07 3.4566557e-07 -2.896234e-07 -0.0065610873 0 4827700 -0.0065610876 -0.0065610876 7.142863e-08 1.597693e-07 3.3930981e-07 -2.8479321e-07 -0.0065610876 0 4827800 -0.0065610879 -0.0065610879 6.9944087e-08 1.5681137e-07 3.3309893e-07 -2.8007804e-07 -0.0065610879 0 4827900 -0.0065610882 -0.0065610882 6.8491617e-08 1.5392032e-07 3.2702898e-07 -2.7547446e-07 -0.0065610882 0 4828000 -0.0065610885 -0.0065610885 6.7070442e-08 1.5109437e-07 3.2109613e-07 -2.7097918e-07 -0.0065610885 0 4828100 -0.0065610888 -0.0065610888 6.5679802e-08 1.4833174e-07 3.1529667e-07 -2.6658901e-07 -0.0065610888 0 4828200 -0.006561089 -0.006561089 6.4318963e-08 1.4563075e-07 3.09627e-07 -2.6230086e-07 -0.006561089 0 4828300 -0.0065610893 -0.0065610893 6.2987191e-08 1.4298973e-07 3.0408362e-07 -2.5811177e-07 -0.0065610893 0 4828371 -0.0065610895 -0.0065610895 6.2058895e-08 1.4115015e-07 3.0022262e-07 -2.5519608e-07 -0.0065610895 0 Loop time of 46.7841 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656098604935 -0.00656108950551 -0.00656108950819 Force two-norm initial, final = 2.4663e-05 1.6382e-06 Force max component initial, final = 2.36412e-05 2.70894e-07 Final line search alpha, max atom move = 1 2.70894e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.9 | 41.9 | 41.9 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2983 | 1.2983 | 1.2983 | 0.0 | 2.78 Output | 0.0035119 | 0.0035119 | 0.0035119 | 0.0 | 0.01 Modify | 0.074454 | 0.074454 | 0.074454 | 0.0 | 0.16 Other | | 3.507 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4828371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4828371 -0.0065576465 -0.0065576465 0.0045980652 -0.0037795741 0.0026935973 0.014880172 -0.0065576465 0 4828400 -0.0065576592 -0.0065576592 7.2278327e-05 -0.0010642315 0.00011140521 0.0011696613 -0.0065576592 0 4828500 -0.0065576673 -0.0065576673 6.1668304e-07 2.057285e-06 5.0195724e-06 -5.2268083e-06 -0.0065576673 0 4828600 -0.0065576748 -0.0065576748 6.2003213e-07 3.8211354e-06 3.5427272e-06 -5.5037663e-06 -0.0065576748 0 4828700 -0.006557682 -0.006557682 6.2390153e-07 3.7192467e-06 3.4408752e-06 -5.2884173e-06 -0.006557682 0 4828800 -0.0065576887 -0.0065576887 6.2633759e-07 3.6161374e-06 3.3464324e-06 -5.0835571e-06 -0.0065576887 0 4828900 -0.0065576952 -0.0065576952 6.2747378e-07 3.5162795e-06 3.2549441e-06 -4.8888022e-06 -0.0065576952 0 4829000 -0.0065577013 -0.0065577013 6.2743545e-07 3.4195767e-06 3.1663029e-06 -4.7035732e-06 -0.0065577013 0 4829100 -0.0065577071 -0.0065577071 6.2633789e-07 3.3259241e-06 3.0804167e-06 -4.5273271e-06 -0.0065577071 0 4829200 -0.0065577127 -0.0065577127 6.2428711e-07 3.2352202e-06 2.9971965e-06 -4.3595554e-06 -0.0065577127 0 4829300 -0.0065577179 -0.0065577179 6.213805e-07 3.1473669e-06 2.9165558e-06 -4.1997813e-06 -0.0065577179 0 4829400 -0.0065577229 -0.0065577229 6.1770758e-07 3.0622694e-06 2.8384111e-06 -4.0475578e-06 -0.0065577229 0 4829500 -0.0065577277 -0.0065577277 6.1335051e-07 2.979836e-06 2.7626813e-06 -3.9024658e-06 -0.0065577277 0 4829600 -0.0065577323 -0.0065577323 6.083847e-07 2.8999781e-06 2.689288e-06 -3.764112e-06 -0.0065577323 0 4829700 -0.0065577366 -0.0065577366 6.0287933e-07 2.8226101e-06 2.6181552e-06 -3.6321273e-06 -0.0065577366 0 4829800 -0.0065577408 -0.0065577408 5.9689782e-07 2.7476492e-06 2.5492096e-06 -3.5061653e-06 -0.0065577408 0 4829900 -0.0065577447 -0.0065577447 5.9049826e-07 2.6750155e-06 2.4823798e-06 -3.3859006e-06 -0.0065577447 0 4830000 -0.0065577485 -0.0065577485 5.8373385e-07 2.6046318e-06 2.4175973e-06 -3.2710275e-06 -0.0065577485 0 4830100 -0.0065577521 -0.0065577521 5.7665327e-07 2.5364233e-06 2.3547952e-06 -3.1612587e-06 -0.0065577521 0 4830200 -0.0065577556 -0.0065577556 5.6930099e-07 2.470318e-06 2.2939093e-06 -3.0563243e-06 -0.0065577556 0 4830300 -0.0065577589 -0.0065577589 5.6171766e-07 2.4062462e-06 2.2348771e-06 -2.9559703e-06 -0.0065577589 0 4830400 -0.0065577621 -0.0065577621 5.5394036e-07 2.3441406e-06 2.1776383e-06 -2.8599578e-06 -0.0065577621 0 4830500 -0.0065577651 -0.0065577651 5.4600292e-07 2.2839361e-06 2.1221347e-06 -2.768062e-06 -0.0065577651 0 4830600 -0.006557768 -0.006557768 5.379361e-07 2.2255699e-06 2.0683098e-06 -2.6800714e-06 -0.006557768 0 4830700 -0.0065577708 -0.0065577708 5.2976793e-07 2.1689813e-06 2.0161091e-06 -2.5957866e-06 -0.0065577708 0 4830800 -0.0065577735 -0.0065577735 5.2152385e-07 2.1141117e-06 1.9654798e-06 -2.5150199e-06 -0.0065577735 0 4830900 -0.0065577761 -0.0065577761 5.1322693e-07 2.0609045e-06 1.9163709e-06 -2.4375945e-06 -0.0065577761 0 4831000 -0.0065577785 -0.0065577785 5.0489809e-07 2.0093048e-06 1.868733e-06 -2.3633436e-06 -0.0065577785 0 4831100 -0.0065577809 -0.0065577809 4.9655622e-07 1.95926e-06 1.8225185e-06 -2.2921099e-06 -0.0065577809 0 4831200 -0.0065577832 -0.0065577832 4.882184e-07 1.910719e-06 1.7776813e-06 -2.2237451e-06 -0.0065577832 0 4831300 -0.0065577854 -0.0065577854 4.7989998e-07 1.8636324e-06 1.7341768e-06 -2.1581092e-06 -0.0065577854 0 4831400 -0.0065577875 -0.0065577875 4.7161478e-07 1.8179526e-06 1.6919618e-06 -2.09507e-06 -0.0065577875 0 4831500 -0.0065577896 -0.0065577896 4.6337517e-07 1.7736336e-06 1.6509948e-06 -2.0345028e-06 -0.0065577896 0 4831600 -0.0065577916 -0.0065577916 4.5519223e-07 1.7306309e-06 1.6112354e-06 -1.9762896e-06 -0.0065577916 0 4831700 -0.0065577935 -0.0065577935 4.470758e-07 1.6889018e-06 1.5726447e-06 -1.920319e-06 -0.0065577935 0 4831800 -0.0065577953 -0.0065577953 4.3903463e-07 1.6484045e-06 1.535185e-06 -1.8664857e-06 -0.0065577953 0 4831900 -0.0065577971 -0.0065577971 4.3107645e-07 1.6090992e-06 1.4988201e-06 -1.81469e-06 -0.0065577971 0 4832000 -0.0065577988 -0.0065577988 4.2320806e-07 1.5709472e-06 1.4635147e-06 -1.7648377e-06 -0.0065577988 0 4832100 -0.0065578005 -0.0065578005 4.1543541e-07 1.533911e-06 1.4292348e-06 -1.7168395e-06 -0.0065578005 0 4832200 -0.0065578021 -0.0065578021 4.0776366e-07 1.4979545e-06 1.3959476e-06 -1.6706111e-06 -0.0065578021 0 4832300 -0.0065578036 -0.0065578036 4.0019726e-07 1.4630429e-06 1.3636213e-06 -1.6260725e-06 -0.0065578036 0 4832400 -0.0065578052 -0.0065578052 3.9274001e-07 1.4291426e-06 1.3322252e-06 -1.5831478e-06 -0.0065578052 0 4832500 -0.0065578066 -0.0065578066 3.8539512e-07 1.3962208e-06 1.3017297e-06 -1.5417652e-06 -0.0065578066 0 4832600 -0.006557808 -0.006557808 3.7816525e-07 1.3642463e-06 1.272106e-06 -1.5018566e-06 -0.006557808 0 4832700 -0.0065578094 -0.0065578094 3.7105255e-07 1.3331886e-06 1.2433265e-06 -1.4633575e-06 -0.0065578094 0 4832800 -0.0065578107 -0.0065578107 3.6405876e-07 1.3030183e-06 1.2153644e-06 -1.4262064e-06 -0.0065578107 0 4832900 -0.006557812 -0.006557812 3.5718517e-07 1.2737072e-06 1.1881937e-06 -1.3903454e-06 -0.006557812 0 4833000 -0.0065578133 -0.0065578133 3.5043271e-07 1.2452278e-06 1.1617894e-06 -1.3557191e-06 -0.0065578133 0 4833100 -0.0065578145 -0.0065578145 3.43802e-07 1.2175537e-06 1.1361273e-06 -1.322275e-06 -0.0065578145 0 4833200 -0.0065578157 -0.0065578157 3.3729332e-07 1.1906593e-06 1.111184e-06 -1.2899634e-06 -0.0065578157 0 4833300 -0.0065578169 -0.0065578169 3.3090669e-07 1.1645198e-06 1.086937e-06 -1.2587367e-06 -0.0065578169 0 4833400 -0.006557818 -0.006557818 3.2464189e-07 1.1391115e-06 1.0633642e-06 -1.22855e-06 -0.006557818 0 4833500 -0.0065578191 -0.0065578191 3.1849847e-07 1.1144112e-06 1.0404447e-06 -1.1993604e-06 -0.0065578191 0 4833600 -0.0065578201 -0.0065578201 3.1247578e-07 1.0903965e-06 1.0181579e-06 -1.1711272e-06 -0.0065578201 0 4833700 -0.0065578212 -0.0065578212 3.0657298e-07 1.0670461e-06 9.964842e-07 -1.1438114e-06 -0.0065578212 0 4833800 -0.0065578222 -0.0065578222 3.0078911e-07 1.044339e-06 9.7540439e-07 -1.1173761e-06 -0.0065578222 0 4833900 -0.0065578232 -0.0065578232 2.9512302e-07 1.0222552e-06 9.5490004e-07 -1.0917862e-06 -0.0065578232 0 4834000 -0.0065578241 -0.0065578241 2.8957347e-07 1.0007751e-06 9.349533e-07 -1.067008e-06 -0.0065578241 0 4834100 -0.0065578251 -0.0065578251 2.841391e-07 9.7987997e-07 9.1554691e-07 -1.0430096e-06 -0.0065578251 0 4834200 -0.006557826 -0.006557826 2.7881845e-07 9.5955165e-07 8.9666418e-07 -1.0197605e-06 -0.006557826 0 4834300 -0.0065578269 -0.0065578269 2.7360997e-07 9.3977253e-07 8.7828897e-07 -9.9723158e-07 -0.0065578269 0 4834400 -0.0065578277 -0.0065578277 2.6851207e-07 9.2052567e-07 8.6040569e-07 -9.7539514e-07 -0.0065578277 0 4834500 -0.0065578286 -0.0065578286 2.6352305e-07 9.017946e-07 8.4299922e-07 -9.5422467e-07 -0.0065578286 0 4834600 -0.0065578294 -0.0065578294 2.586412e-07 8.8356348e-07 8.2605501e-07 -9.3369488e-07 -0.0065578294 0 4834700 -0.0065578302 -0.0065578302 2.5386475e-07 8.6581695e-07 8.0955891e-07 -9.1378161e-07 -0.0065578302 0 4834800 -0.006557831 -0.006557831 2.491919e-07 8.4854019e-07 7.9349729e-07 -8.9446179e-07 -0.006557831 0 4834900 -0.0065578318 -0.0065578318 2.446208e-07 8.3171882e-07 7.7785694e-07 -8.7571335e-07 -0.0065578318 0 4835000 -0.0065578326 -0.0065578326 2.4014962e-07 8.1533898e-07 7.626251e-07 -8.5751523e-07 -0.0065578326 0 4835100 -0.0065578333 -0.0065578333 2.3577646e-07 7.9938726e-07 7.477894e-07 -8.3984727e-07 -0.0065578333 0 4835200 -0.006557834 -0.006557834 2.3149948e-07 7.8385067e-07 7.3333792e-07 -8.2269013e-07 -0.006557834 0 4835300 -0.0065578347 -0.0065578347 2.2731678e-07 7.6871666e-07 7.1925908e-07 -8.0602541e-07 -0.0065578347 0 4835400 -0.0065578354 -0.0065578354 2.2322646e-07 7.539731e-07 7.0554171e-07 -7.8983542e-07 -0.0065578354 0 4835500 -0.0065578361 -0.0065578361 2.1922666e-07 7.3960824e-07 6.9217498e-07 -7.7410325e-07 -0.0065578361 0 4835600 -0.0065578368 -0.0065578368 2.153155e-07 7.2561073e-07 6.7914845e-07 -7.5881269e-07 -0.0065578368 0 4835700 -0.0065578375 -0.0065578375 2.1149112e-07 7.1196959e-07 6.6645197e-07 -7.4394821e-07 -0.0065578375 0 4835800 -0.0065578381 -0.0065578381 2.0775165e-07 6.9867418e-07 6.5407574e-07 -7.2949495e-07 -0.0065578381 0 4835900 -0.0065578387 -0.0065578387 2.0409529e-07 6.8571422e-07 6.4201029e-07 -7.1543865e-07 -0.0065578387 0 4836000 -0.0065578393 -0.0065578393 2.0052018e-07 6.7307975e-07 6.3024645e-07 -7.0176565e-07 -0.0065578393 0 4836100 -0.00655784 -0.00655784 1.9702456e-07 6.6076117e-07 6.1877532e-07 -6.8846281e-07 -0.00655784 0 4836200 -0.0065578406 -0.0065578406 1.9360664e-07 6.4874914e-07 6.0758832e-07 -6.7551754e-07 -0.0065578406 0 4836300 -0.0065578411 -0.0065578411 1.9026467e-07 6.3703466e-07 5.9667713e-07 -6.6291779e-07 -0.0065578411 0 4836400 -0.0065578417 -0.0065578417 1.869969e-07 6.2560899e-07 5.8603368e-07 -6.5065196e-07 -0.0065578417 0 4836500 -0.0065578423 -0.0065578423 1.8380166e-07 6.144637e-07 5.756502e-07 -6.3870891e-07 -0.0065578423 0 4836600 -0.0065578428 -0.0065578428 1.8067726e-07 6.0359061e-07 5.6551913e-07 -6.2707796e-07 -0.0065578428 0 4836700 -0.0065578434 -0.0065578434 1.7762206e-07 5.9298183e-07 5.5563318e-07 -6.1574884e-07 -0.0065578434 0 4836800 -0.0065578439 -0.0065578439 1.7463442e-07 5.8262968e-07 5.4598527e-07 -6.0471167e-07 -0.0065578439 0 4836900 -0.0065578444 -0.0065578444 1.7171277e-07 5.7252675e-07 5.3656854e-07 -5.9395698e-07 -0.0065578444 0 4837000 -0.0065578449 -0.0065578449 1.6885554e-07 5.6266587e-07 5.2737638e-07 -5.8347562e-07 -0.0065578449 0 4837100 -0.0065578455 -0.0065578455 1.6606119e-07 5.5304009e-07 5.1840236e-07 -5.7325887e-07 -0.0065578455 0 4837200 -0.006557846 -0.006557846 1.6332824e-07 5.4364268e-07 5.0964026e-07 -5.6329823e-07 -0.006557846 0 4837300 -0.0065578464 -0.0065578464 1.6065518e-07 5.3446711e-07 5.0108405e-07 -5.5358563e-07 -0.0065578464 0 4837400 -0.0065578469 -0.0065578469 1.580406e-07 5.255071e-07 4.9272792e-07 -5.4411322e-07 -0.0065578469 0 4837500 -0.0065578474 -0.0065578474 1.5548307e-07 5.1675651e-07 4.8456619e-07 -5.3487351e-07 -0.0065578474 0 4837600 -0.0065578479 -0.0065578479 1.5298121e-07 5.0820945e-07 4.7659342e-07 -5.2585924e-07 -0.0065578479 0 4837700 -0.0065578483 -0.0065578483 1.5053367e-07 4.9986017e-07 4.6880429e-07 -5.1706345e-07 -0.0065578483 0 4837800 -0.0065578488 -0.0065578488 1.4813913e-07 4.9170312e-07 4.6119366e-07 -5.0847939e-07 -0.0065578488 0 4837900 -0.0065578492 -0.0065578492 1.4579628e-07 4.8373292e-07 4.5375657e-07 -5.0010064e-07 -0.0065578492 0 4838000 -0.0065578497 -0.0065578497 1.4350387e-07 4.7594436e-07 4.4648818e-07 -4.9192092e-07 -0.0065578497 0 4838100 -0.0065578501 -0.0065578501 1.4126066e-07 4.6833238e-07 4.3938383e-07 -4.8393423e-07 -0.0065578501 0 4838200 -0.0065578505 -0.0065578505 1.3906544e-07 4.608921e-07 4.3243899e-07 -4.7613479e-07 -0.0065578505 0 4838300 -0.0065578509 -0.0065578509 1.3691703e-07 4.5361879e-07 4.2564926e-07 -4.6851697e-07 -0.0065578509 0 4838371 -0.0065578512 -0.0065578512 1.3541944e-07 4.4855356e-07 4.209204e-07 -4.6321563e-07 -0.0065578512 0 Loop time of 46.8031 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655764650192 -0.00655785121901 -0.00655785122311 Force two-norm initial, final = 4.21801e-05 2.02476e-06 Force max component initial, final = 3.92994e-05 4.63007e-07 Final line search alpha, max atom move = 1 4.63007e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.127 | 42.127 | 42.127 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2028 | 1.2028 | 1.2028 | 0.0 | 2.57 Output | 0.024914 | 0.024914 | 0.024914 | 0.0 | 0.05 Modify | 0.052084 | 0.052084 | 0.052084 | 0.0 | 0.11 Other | | 3.396 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4838371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4838371 -0.0065546977 -0.0065546977 0.0042156427 -0.0039921962 0.0024235339 0.01421559 -0.0065546977 0 4838400 -0.0065547099 -0.0065547099 6.6954622e-05 -0.001037777 0.0001148677 0.0011237732 -0.0065547099 0 4838500 -0.0065547188 -0.0065547188 8.6244718e-07 4.2552322e-06 4.6225572e-06 -6.2904478e-06 -0.0065547188 0 4838600 -0.0065547271 -0.0065547271 8.6049691e-07 5.8943878e-06 3.1763421e-06 -6.4892392e-06 -0.0065547271 0 4838700 -0.006554735 -0.006554735 8.5883236e-07 5.7309164e-06 3.0854286e-06 -6.2398479e-06 -0.006554735 0 4838800 -0.0065547425 -0.0065547425 8.5580683e-07 5.5686096e-06 3.0014936e-06 -6.0026826e-06 -0.0065547425 0 4838900 -0.0065547497 -0.0065547497 8.5156216e-07 5.411717e-06 2.9201665e-06 -5.777197e-06 -0.0065547497 0 4839000 -0.0065547565 -0.0065547565 8.4622995e-07 5.2600529e-06 2.8413545e-06 -5.5627175e-06 -0.0065547565 0 4839100 -0.0065547629 -0.0065547629 8.3993074e-07 5.1134269e-06 2.7649789e-06 -5.3586137e-06 -0.0065547629 0 4839200 -0.0065547691 -0.0065547691 8.3277484e-07 4.9716564e-06 2.6909634e-06 -5.1642953e-06 -0.0065547691 0 4839300 -0.006554775 -0.006554775 8.2486319e-07 4.8345655e-06 2.6192337e-06 -4.9792096e-06 -0.006554775 0 4839400 -0.0065547805 -0.0065547805 8.1628808e-07 4.7019853e-06 2.5497175e-06 -4.8028386e-06 -0.0065547805 0 4839500 -0.0065547859 -0.0065547859 8.0713381e-07 4.5737534e-06 2.4823449e-06 -4.6346968e-06 -0.0065547859 0 4839600 -0.006554791 -0.006554791 7.9747737e-07 4.4497134e-06 2.4170477e-06 -4.4743291e-06 -0.006554791 0 4839700 -0.0065547958 -0.0065547958 7.8738899e-07 4.3297154e-06 2.35376e-06 -4.3213084e-06 -0.0065547958 0 4839800 -0.0065548005 -0.0065548005 7.7693267e-07 4.2136146e-06 2.2924175e-06 -4.1752341e-06 -0.0065548005 0 4839900 -0.0065548049 -0.0065548049 7.6616671e-07 4.1012723e-06 2.2329581e-06 -4.0357303e-06 -0.0065548049 0 4840000 -0.0065548092 -0.0065548092 7.5514414e-07 3.9925547e-06 2.1753215e-06 -3.9024438e-06 -0.0065548092 0 4840100 -0.0065548133 -0.0065548133 7.4391315e-07 3.8873333e-06 2.1194492e-06 -3.775043e-06 -0.0065548133 0 4840200 -0.0065548172 -0.0065548172 7.3251748e-07 3.7854842e-06 2.0652845e-06 -3.6532162e-06 -0.0065548172 0 4840300 -0.0065548209 -0.0065548209 7.2099679e-07 3.6868885e-06 2.0127725e-06 -3.5366706e-06 -0.0065548209 0 4840400 -0.0065548245 -0.0065548245 7.0938696e-07 3.5914314e-06 1.9618599e-06 -3.4251305e-06 -0.0065548245 0 4840500 -0.006554828 -0.006554828 6.9772043e-07 3.4990029e-06 1.9124953e-06 -3.3183369e-06 -0.006554828 0 4840600 -0.0065548313 -0.0065548313 6.8602646e-07 3.4094967e-06 1.8646285e-06 -3.2160458e-06 -0.0065548313 0 4840700 -0.0065548345 -0.0065548345 6.7433142e-07 3.3228107e-06 1.8182114e-06 -3.1180278e-06 -0.0065548345 0 4840800 -0.0065548375 -0.0065548375 6.6265896e-07 3.2388464e-06 1.7731971e-06 -3.0240666e-06 -0.0065548375 0 4840900 -0.0065548405 -0.0065548405 6.5103031e-07 3.1575093e-06 1.7295401e-06 -2.9339585e-06 -0.0065548405 0 4841000 -0.0065548433 -0.0065548433 6.3946445e-07 3.0787082e-06 1.6871967e-06 -2.8475115e-06 -0.0065548433 0 4841100 -0.0065548461 -0.0065548461 6.279783e-07 3.0023552e-06 1.6461244e-06 -2.7645447e-06 -0.0065548461 0 4841200 -0.0065548487 -0.0065548487 6.1658686e-07 2.9283658e-06 1.606282e-06 -2.6848872e-06 -0.0065548487 0 4841300 -0.0065548513 -0.0065548513 6.0530346e-07 2.8566586e-06 1.5676299e-06 -2.6083781e-06 -0.0065548513 0 4841400 -0.0065548538 -0.0065548538 5.941398e-07 2.7871552e-06 1.5301295e-06 -2.5348653e-06 -0.0065548538 0 4841500 -0.0065548561 -0.0065548561 5.8310615e-07 2.7197801e-06 1.4937436e-06 -2.4642052e-06 -0.0065548561 0 4841600 -0.0065548584 -0.0065548584 5.7221146e-07 2.6544604e-06 1.4584362e-06 -2.3962622e-06 -0.0065548584 0 4841700 -0.0065548607 -0.0065548607 5.6146346e-07 2.5911261e-06 1.4241725e-06 -2.3309081e-06 -0.0065548607 0 4841800 -0.0065548628 -0.0065548628 5.5086882e-07 2.5297096e-06 1.3909187e-06 -2.2680219e-06 -0.0065548628 0 4841857 -0.006554864 -0.006554864 5.4500493e-07 2.4961297e-06 1.3727256e-06 -2.2338406e-06 -0.006554864 0 Loop time of 16.4 on 1 procs for 3486 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655469765297 -0.00655486401393 -0.00655486401393 Force two-norm initial, final = 4.06947e-05 4.56689e-06 Force max component initial, final = 3.75554e-05 1.34733e-06 Final line search alpha, max atom move = 0.5 6.73664e-07 Iterations, force evaluations = 3486 3487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40343 | 0.40343 | 0.40343 | 0.0 | 2.46 Output | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.01 Modify | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.15 Other | | 1.436 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4841857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4841857 -0.0065514943 -0.0065514943 0.0045879636 -0.0031646508 0.0024356716 0.01449287 -0.0065514943 0 4841900 -0.0065515103 -0.0065515103 1.1233331e-05 -0.0003739226 5.5248451e-05 0.00035237414 -0.0065515103 0 4842000 -0.0065515248 -0.0065515248 1.0306845e-06 9.3003452e-06 4.0949194e-06 -1.0303211e-05 -0.0065515248 0 4842100 -0.0065515386 -0.0065515386 1.0382537e-06 9.672231e-06 3.4741608e-06 -1.0031631e-05 -0.0065515386 0 4842200 -0.0065515517 -0.0065515517 1.0436208e-06 9.3896918e-06 3.3783201e-06 -9.6371494e-06 -0.0065515517 0 4842300 -0.0065515641 -0.0065515641 1.0465536e-06 9.1155763e-06 3.2869701e-06 -9.2628855e-06 -0.0065515641 0 4842400 -0.0065515759 -0.0065515759 1.0472972e-06 8.8511474e-06 3.1984029e-06 -8.9076586e-06 -0.0065515759 0 4842500 -0.0065515872 -0.0065515872 1.0460762e-06 8.5960255e-06 3.1125342e-06 -8.5703312e-06 -0.0065515872 0 4842600 -0.0065515979 -0.0065515979 1.0430958e-06 8.3498436e-06 3.0292855e-06 -8.2498416e-06 -0.0065515979 0 4842700 -0.0065516081 -0.0065516081 1.0385441e-06 8.1122506e-06 2.94858e-06 -7.9451984e-06 -0.0065516081 0 4842800 -0.0065516178 -0.0065516178 1.0325926e-06 7.8829105e-06 2.8703422e-06 -7.655475e-06 -0.0065516178 0 4842900 -0.0065516271 -0.0065516271 1.0253983e-06 7.6615022e-06 2.7944985e-06 -7.3798058e-06 -0.0065516271 0 4843000 -0.006551636 -0.006551636 1.0171044e-06 7.4477179e-06 2.7209768e-06 -7.1173814e-06 -0.006551636 0 4843100 -0.0065516445 -0.0065516445 1.0078418e-06 7.2412633e-06 2.6497066e-06 -6.8674444e-06 -0.0065516445 0 4843200 -0.0065516526 -0.0065516526 9.9772975e-07 7.0418565e-06 2.5806192e-06 -6.6292864e-06 -0.0065516526 0 4843300 -0.0065516604 -0.0065516604 9.8687693e-07 6.8492275e-06 2.5136474e-06 -6.4022441e-06 -0.0065516604 0 4843400 -0.0065516678 -0.0065516678 9.7538242e-07 6.6631176e-06 2.448726e-06 -6.1856964e-06 -0.0065516678 0 4843500 -0.006551675 -0.006551675 9.633364e-07 6.4832792e-06 2.3857912e-06 -5.9790612e-06 -0.006551675 0 4843600 -0.0065516818 -0.0065516818 9.5082086e-07 6.3094747e-06 2.3247811e-06 -5.7817932e-06 -0.0065516818 0 4843700 -0.0065516884 -0.0065516884 9.379103e-07 6.1414766e-06 2.2656354e-06 -5.593381e-06 -0.0065516884 0 4843800 -0.0065516947 -0.0065516947 9.2467235e-07 5.9790666e-06 2.2082952e-06 -5.4133448e-06 -0.0065516947 0 4843900 -0.0065517007 -0.0065517007 9.1116833e-07 5.8220356e-06 2.1527038e-06 -5.2412344e-06 -0.0065517007 0 4844000 -0.0065517065 -0.0065517065 8.9745377e-07 5.670183e-06 2.0988056e-06 -5.0766273e-06 -0.0065517065 0 4844100 -0.0065517122 -0.0065517122 8.835789e-07 5.5233163e-06 2.0465468e-06 -4.9191264e-06 -0.0065517122 0 4844200 -0.0065517176 -0.0065517176 8.6958909e-07 5.3812509e-06 1.9958752e-06 -4.7683589e-06 -0.0065517176 0 4844300 -0.0065517228 -0.0065517228 8.5552522e-07 5.2438097e-06 1.9467401e-06 -4.6239742e-06 -0.0065517228 0 4844400 -0.0065517278 -0.0065517278 8.4142411e-07 5.1108226e-06 1.8990924e-06 -4.4856427e-06 -0.0065517278 0 4844500 -0.0065517326 -0.0065517326 8.2731884e-07 4.9821266e-06 1.8528843e-06 -4.3530543e-06 -0.0065517326 0 4844600 -0.0065517373 -0.0065517373 8.1323905e-07 4.8575649e-06 1.8080696e-06 -4.2259173e-06 -0.0065517373 0 4844700 -0.0065517418 -0.0065517418 7.9921124e-07 4.7369872e-06 1.7646034e-06 -4.1039569e-06 -0.0065517418 0 4844800 -0.0065517462 -0.0065517462 7.8525907e-07 4.6202492e-06 1.7224424e-06 -3.9869144e-06 -0.0065517462 0 4844900 -0.0065517504 -0.0065517504 7.7140356e-07 4.507212e-06 1.6815445e-06 -3.8745458e-06 -0.0065517504 0 4845000 -0.0065517545 -0.0065517545 7.576633e-07 4.3977426e-06 1.6418688e-06 -3.7666215e-06 -0.0065517545 0 4845100 -0.0065517584 -0.0065517584 7.4405477e-07 4.2917128e-06 1.603376e-06 -3.6629245e-06 -0.0065517584 0 4845200 -0.0065517623 -0.0065517623 7.3059236e-07 4.1889999e-06 1.5660277e-06 -3.5632505e-06 -0.0065517623 0 4845300 -0.006551766 -0.006551766 7.1728872e-07 4.0894855e-06 1.5297871e-06 -3.4674064e-06 -0.006551766 0 4845400 -0.0065517696 -0.0065517696 7.0415479e-07 3.9930562e-06 1.4946183e-06 -3.3752101e-06 -0.0065517696 0 4845500 -0.0065517731 -0.0065517731 6.9120002e-07 3.8996028e-06 1.4604866e-06 -3.2864893e-06 -0.0065517731 0 4845600 -0.0065517765 -0.0065517765 6.7843246e-07 3.8090204e-06 1.4273585e-06 -3.2010815e-06 -0.0065517765 0 4845700 -0.0065517798 -0.0065517798 6.6585893e-07 3.721208e-06 1.3952017e-06 -3.1188329e-06 -0.0065517798 0 4845800 -0.006551783 -0.006551783 6.5348511e-07 3.6360687e-06 1.3639846e-06 -3.039598e-06 -0.006551783 0 4845900 -0.0065517861 -0.0065517861 6.4131565e-07 3.5535092e-06 1.333677e-06 -2.9632392e-06 -0.0065517861 0 4846000 -0.0065517891 -0.0065517891 6.2935426e-07 3.4734397e-06 1.3042495e-06 -2.8896264e-06 -0.0065517891 0 4846100 -0.0065517921 -0.0065517921 6.1760381e-07 3.395774e-06 1.2756737e-06 -2.8186362e-06 -0.0065517921 0 4846200 -0.006551795 -0.006551795 6.0606641e-07 3.3204289e-06 1.2479221e-06 -2.7501518e-06 -0.006551795 0 4846300 -0.0065517978 -0.0065517978 5.9474346e-07 3.2473246e-06 1.2209683e-06 -2.6840626e-06 -0.0065517978 0 4846400 -0.0065518005 -0.0065518005 5.8363577e-07 3.1763842e-06 1.1947865e-06 -2.6202635e-06 -0.0065518005 0 4846500 -0.0065518032 -0.0065518032 5.7274357e-07 3.1075337e-06 1.169352e-06 -2.558655e-06 -0.0065518032 0 4846600 -0.0065518057 -0.0065518057 5.6206662e-07 3.0407019e-06 1.1446408e-06 -2.4991428e-06 -0.0065518057 0 4846700 -0.0065518083 -0.0065518083 5.5160419e-07 2.9758201e-06 1.1206297e-06 -2.4416372e-06 -0.0065518083 0 4846800 -0.0065518108 -0.0065518108 5.4135517e-07 2.9128224e-06 1.0972962e-06 -2.3860531e-06 -0.0065518108 0 4846900 -0.0065518132 -0.0065518132 5.3131813e-07 2.8516453e-06 1.0746187e-06 -2.3323096e-06 -0.0065518132 0 4847000 -0.0065518155 -0.0065518155 5.2149125e-07 2.7922275e-06 1.0525764e-06 -2.2803301e-06 -0.0065518155 0 4847100 -0.0065518178 -0.0065518178 5.1187251e-07 2.73451e-06 1.0311488e-06 -2.2300413e-06 -0.0065518178 0 4847200 -0.0065518201 -0.0065518201 5.0245959e-07 2.6784362e-06 1.0103166e-06 -2.181374e-06 -0.0065518201 0 4847300 -0.0065518223 -0.0065518223 4.9324999e-07 2.6239513e-06 9.9006072e-07 -2.134262e-06 -0.0065518223 0 4847400 -0.0065518244 -0.0065518244 4.8424101e-07 2.5710026e-06 9.7036297e-07 -2.0886425e-06 -0.0065518244 0 4847500 -0.0065518265 -0.0065518265 4.7542979e-07 2.5195394e-06 9.5120569e-07 -2.0444557e-06 -0.0065518265 0 4847600 -0.0065518286 -0.0065518286 4.6681333e-07 2.4695127e-06 9.325718e-07 -2.0016445e-06 -0.0065518286 0 4847700 -0.0065518306 -0.0065518306 4.5838853e-07 2.4208754e-06 9.1444481e-07 -1.9601546e-06 -0.0065518306 0 4847800 -0.0065518326 -0.0065518326 4.501522e-07 2.3735821e-06 8.9680879e-07 -1.9199343e-06 -0.0065518326 0 4847900 -0.0065518345 -0.0065518345 4.4210101e-07 2.3275889e-06 8.7964831e-07 -1.8809342e-06 -0.0065518345 0 4848000 -0.0065518364 -0.0065518364 4.3423164e-07 2.2828537e-06 8.6294851e-07 -1.8431073e-06 -0.0065518364 0 4848100 -0.0065518383 -0.0065518383 4.2654069e-07 2.2393357e-06 8.46695e-07 -1.8064087e-06 -0.0065518383 0 4848200 -0.0065518401 -0.0065518401 4.1902472e-07 2.1969957e-06 8.3087385e-07 -1.7707954e-06 -0.0065518401 0 4848300 -0.0065518419 -0.0065518419 4.1168027e-07 2.1557959e-06 8.1547163e-07 -1.7362267e-06 -0.0065518419 0 4848400 -0.0065518437 -0.0065518437 4.0450387e-07 2.1156996e-06 8.0047534e-07 -1.7026634e-06 -0.0065518437 0 4848500 -0.0065518454 -0.0065518454 3.9749204e-07 2.0766718e-06 7.8587244e-07 -1.6700681e-06 -0.0065518454 0 4848600 -0.0065518471 -0.0065518471 3.906413e-07 2.0386785e-06 7.7165078e-07 -1.6384053e-06 -0.0065518471 0 4848700 -0.0065518488 -0.0065518488 3.839482e-07 2.0016868e-06 7.5779861e-07 -1.6076408e-06 -0.0065518488 0 4848800 -0.0065518504 -0.0065518504 3.7740927e-07 1.9656651e-06 7.4430461e-07 -1.5777419e-06 -0.0065518504 0 4848900 -0.006551852 -0.006551852 3.7102112e-07 1.9305831e-06 7.3115782e-07 -1.5486775e-06 -0.006551852 0 4849000 -0.0065518536 -0.0065518536 3.6478033e-07 1.8964111e-06 7.1834761e-07 -1.5204178e-06 -0.0065518536 0 4849100 -0.0065518551 -0.0065518551 3.5868355e-07 1.8631209e-06 7.0586375e-07 -1.492934e-06 -0.0065518551 0 4849200 -0.0065518566 -0.0065518566 3.5272746e-07 1.8306849e-06 6.9369632e-07 -1.4661989e-06 -0.0065518566 0 4849300 -0.0065518581 -0.0065518581 3.4690879e-07 1.7990768e-06 6.8183577e-07 -1.4401862e-06 -0.0065518581 0 4849400 -0.0065518596 -0.0065518596 3.4122429e-07 1.7682709e-06 6.702728e-07 -1.4148708e-06 -0.0065518596 0 4849500 -0.006551861 -0.006551861 3.3567077e-07 1.7382425e-06 6.5899847e-07 -1.3902286e-06 -0.006551861 0 4849600 -0.0065518625 -0.0065518625 3.3024512e-07 1.7089679e-06 6.4800412e-07 -1.3662366e-06 -0.0065518625 0 4849700 -0.0065518639 -0.0065518639 3.2494422e-07 1.6804239e-06 6.3728136e-07 -1.3428726e-06 -0.0065518639 0 4849800 -0.0065518652 -0.0065518652 3.1976506e-07 1.6525885e-06 6.2682211e-07 -1.3201154e-06 -0.0065518652 0 4849900 -0.0065518666 -0.0065518666 3.1470466e-07 1.6254401e-06 6.1661853e-07 -1.2979446e-06 -0.0065518666 0 4850000 -0.0065518679 -0.0065518679 3.0976009e-07 1.5989579e-06 6.0666304e-07 -1.2763407e-06 -0.0065518679 0 4850100 -0.0065518692 -0.0065518692 3.049285e-07 1.573122e-06 5.9694831e-07 -1.2552849e-06 -0.0065518692 0 4850200 -0.0065518705 -0.0065518705 3.0020705e-07 1.547913e-06 5.8746724e-07 -1.2347591e-06 -0.0065518705 0 4850300 -0.0065518718 -0.0065518718 2.9559303e-07 1.5233121e-06 5.7821298e-07 -1.214746e-06 -0.0065518718 0 4850400 -0.0065518731 -0.0065518731 2.9108372e-07 1.4993014e-06 5.691789e-07 -1.1952291e-06 -0.0065518731 0 4850500 -0.0065518743 -0.0065518743 2.8667649e-07 1.4758632e-06 5.6035857e-07 -1.1761923e-06 -0.0065518743 0 4850600 -0.0065518755 -0.0065518755 2.8236878e-07 1.4529807e-06 5.517458e-07 -1.1576202e-06 -0.0065518755 0 4850700 -0.0065518767 -0.0065518767 2.7815804e-07 1.4306376e-06 5.4333455e-07 -1.1394981e-06 -0.0065518767 0 4850800 -0.0065518779 -0.0065518779 2.7404183e-07 1.4088182e-06 5.3511902e-07 -1.1218117e-06 -0.0065518779 0 4850900 -0.006551879 -0.006551879 2.7001775e-07 1.387507e-06 5.2709358e-07 -1.1045474e-06 -0.006551879 0 4851000 -0.0065518802 -0.0065518802 2.6608343e-07 1.3666894e-06 5.1925279e-07 -1.0876919e-06 -0.0065518802 0 4851100 -0.0065518813 -0.0065518813 2.6223659e-07 1.3463512e-06 5.1159136e-07 -1.0712328e-06 -0.0065518813 0 4851200 -0.0065518824 -0.0065518824 2.5847499e-07 1.3264784e-06 5.0410419e-07 -1.0551576e-06 -0.0065518824 0 4851300 -0.0065518835 -0.0065518835 2.5479645e-07 1.3070577e-06 4.9678636e-07 -1.0394548e-06 -0.0065518835 0 4851400 -0.0065518846 -0.0065518846 2.5119882e-07 1.2880763e-06 4.8963305e-07 -1.0241129e-06 -0.0065518846 0 4851500 -0.0065518857 -0.0065518857 2.4768005e-07 1.2695216e-06 4.8263966e-07 -1.0091211e-06 -0.0065518857 0 4851600 -0.0065518867 -0.0065518867 2.4423811e-07 1.2513815e-06 4.7580169e-07 -9.9446884e-07 -0.0065518867 0 4851700 -0.0065518878 -0.0065518878 2.4087102e-07 1.2336443e-06 4.6911481e-07 -9.8014606e-07 -0.0065518878 0 4851800 -0.0065518888 -0.0065518888 2.3757686e-07 1.2162987e-06 4.6257481e-07 -9.6614296e-07 -0.0065518888 0 4851857 -0.0065518894 -0.0065518894 2.3573109e-07 1.2065827e-06 4.5891115e-07 -9.5830062e-07 -0.0065518894 0 Loop time of 46.695 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655149433945 -0.00655188935978 -0.00655188936988 Force two-norm initial, final = 4.1632e-05 3.1778e-06 Force max component initial, final = 3.82982e-05 8.13541e-07 Final line search alpha, max atom move = 1 8.13541e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.965 | 41.965 | 41.965 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0959 | 1.0959 | 1.0959 | 0.0 | 2.35 Output | 0.0034904 | 0.0034904 | 0.0034904 | 0.0 | 0.01 Modify | 0.053457 | 0.053457 | 0.053457 | 0.0 | 0.11 Other | | 3.577 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4851857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4851857 -0.0065492648 -0.0065492648 0.0036108114 -0.0032276715 0.0017827765 0.012277329 -0.0065492648 0 4851900 -0.0065492753 -0.0065492753 9.3212063e-06 -0.00033070758 5.0573646e-05 0.00030809755 -0.0065492753 0 4852000 -0.0065492828 -0.0065492828 1.183543e-06 7.4287905e-06 2.6767493e-06 -6.5549106e-06 -0.0065492828 0 4852100 -0.0065492901 -0.0065492901 1.1667291e-06 7.792025e-06 2.1513925e-06 -6.4432302e-06 -0.0065492901 0 4852200 -0.006549297 -0.006549297 1.1497328e-06 7.5764314e-06 2.0938964e-06 -6.2211295e-06 -0.006549297 0 4852300 -0.0065493036 -0.0065493036 1.1323186e-06 7.3668204e-06 2.0395415e-06 -6.009406e-06 -0.0065493036 0 4852400 -0.00654931 -0.00654931 1.1145691e-06 7.164381e-06 1.9868274e-06 -5.8075011e-06 -0.00654931 0 4852500 -0.006549316 -0.006549316 1.0965584e-06 6.9688426e-06 1.9357023e-06 -5.6148697e-06 -0.006549316 0 4852600 -0.0065493219 -0.0065493219 1.0783537e-06 6.7799424e-06 1.8861196e-06 -5.4310008e-06 -0.0065493219 0 4852700 -0.0065493275 -0.0065493275 1.0600155e-06 6.5974282e-06 1.8380335e-06 -5.2554151e-06 -0.0065493275 0 4852800 -0.0065493328 -0.0065493328 1.0415982e-06 6.4210585e-06 1.7913993e-06 -5.0876633e-06 -0.0065493328 0 4852900 -0.006549338 -0.006549338 1.0231506e-06 6.2506018e-06 1.7461734e-06 -4.9273235e-06 -0.006549338 0 4853000 -0.006549343 -0.006549343 1.0047165e-06 6.085836e-06 1.7023132e-06 -4.7739998e-06 -0.006549343 0 4853100 -0.0065493477 -0.0065493477 9.8633503e-07 5.9265482e-06 1.6597772e-06 -4.6273203e-06 -0.0065493477 0 4853200 -0.0065493524 -0.0065493524 9.6804113e-07 5.772534e-06 1.6185249e-06 -4.4869356e-06 -0.0065493524 0 4853300 -0.0065493568 -0.0065493568 9.4986578e-07 5.6235977e-06 1.5785168e-06 -4.3525172e-06 -0.0065493568 0 4853400 -0.0065493611 -0.0065493611 9.3183644e-07 5.4795512e-06 1.5397145e-06 -4.2237564e-06 -0.0065493611 0 4853500 -0.0065493652 -0.0065493652 9.1397735e-07 5.340214e-06 1.5020806e-06 -4.1003626e-06 -0.0065493652 0 4853600 -0.0065493692 -0.0065493692 8.9630981e-07 5.2054131e-06 1.4655788e-06 -3.9820625e-06 -0.0065493692 0 4853700 -0.0065493731 -0.0065493731 8.7885238e-07 5.0749821e-06 1.4301737e-06 -3.8685987e-06 -0.0065493731 0 4853800 -0.0065493768 -0.0065493768 8.6162124e-07 4.9487616e-06 1.3958309e-06 -3.7597288e-06 -0.0065493768 0 4853900 -0.0065493804 -0.0065493804 8.446303e-07 4.8265982e-06 1.3625172e-06 -3.6552245e-06 -0.0065493804 0 4854000 -0.006549384 -0.006549384 8.2789147e-07 4.7083448e-06 1.3302e-06 -3.5548703e-06 -0.006549384 0 4854100 -0.0065493874 -0.0065493874 8.114148e-07 4.5938599e-06 1.2988479e-06 -3.4584635e-06 -0.0065493874 0 4854200 -0.0065493907 -0.0065493907 7.9520869e-07 4.4830079e-06 1.2684304e-06 -3.3658123e-06 -0.0065493907 0 4854300 -0.0065493939 -0.0065493939 7.7928e-07 4.3756583e-06 1.2389179e-06 -3.2767362e-06 -0.0065493939 0 4854400 -0.006549397 -0.006549397 7.6363427e-07 4.2716856e-06 1.2102816e-06 -3.1910644e-06 -0.006549397 0 4854500 -0.0065494 -0.0065494 7.4827576e-07 4.1709693e-06 1.1824938e-06 -3.1086358e-06 -0.0065494 0 4854600 -0.0065494029 -0.0065494029 7.3320763e-07 4.0733937e-06 1.1555273e-06 -3.0292981e-06 -0.0065494029 0 4854700 -0.0065494058 -0.0065494058 7.1843203e-07 3.9788474e-06 1.129356e-06 -2.9529074e-06 -0.0065494058 0 4854800 -0.0065494086 -0.0065494086 7.0395019e-07 3.8872234e-06 1.1039546e-06 -2.8793275e-06 -0.0065494086 0 4854900 -0.0065494113 -0.0065494113 6.8976258e-07 3.7984188e-06 1.0792985e-06 -2.8084296e-06 -0.0065494113 0 4855000 -0.0065494139 -0.0065494139 6.7586887e-07 3.7123346e-06 1.0553639e-06 -2.7400918e-06 -0.0065494139 0 4855100 -0.0065494165 -0.0065494165 6.6226814e-07 3.6288755e-06 1.0321278e-06 -2.6741989e-06 -0.0065494165 0 4855200 -0.006549419 -0.006549419 6.4895886e-07 3.5479501e-06 1.0095678e-06 -2.6106413e-06 -0.006549419 0 4855300 -0.0065494215 -0.0065494215 6.3593899e-07 3.4694703e-06 9.8766234e-07 -2.5493157e-06 -0.0065494215 0 4855400 -0.0065494239 -0.0065494239 6.2320604e-07 3.3933512e-06 9.6639055e-07 -2.4901237e-06 -0.0065494239 0 4855500 -0.0065494262 -0.0065494262 6.1075711e-07 3.3195115e-06 9.4573217e-07 -2.4329723e-06 -0.0065494262 0 4855600 -0.0065494285 -0.0065494285 5.9858896e-07 3.2478725e-06 9.2566762e-07 -2.3777732e-06 -0.0065494285 0 4855700 -0.0065494307 -0.0065494307 5.8669805e-07 3.1783587e-06 9.0617794e-07 -2.3244425e-06 -0.0065494307 0 4855800 -0.0065494329 -0.0065494329 5.7508054e-07 3.1108975e-06 8.8724479e-07 -2.2729007e-06 -0.0065494329 0 4855900 -0.006549435 -0.006549435 5.637324e-07 3.0454189e-06 8.6885044e-07 -2.2230722e-06 -0.006549435 0 4856000 -0.0065494371 -0.0065494371 5.5264936e-07 2.9818555e-06 8.5097773e-07 -2.1748851e-06 -0.0065494371 0 4856100 -0.0065494392 -0.0065494392 5.4182705e-07 2.9201424e-06 8.3361006e-07 -2.1282712e-06 -0.0065494392 0 4856200 -0.0065494412 -0.0065494412 5.3126091e-07 2.860217e-06 8.1673136e-07 -2.0831657e-06 -0.0065494412 0 4856300 -0.0065494431 -0.0065494431 5.2094628e-07 2.8020194e-06 8.0032611e-07 -2.0395066e-06 -0.0065494431 0 4856400 -0.0065494451 -0.0065494451 5.1087844e-07 2.7454914e-06 7.843793e-07 -1.9972354e-06 -0.0065494451 0 4856500 -0.006549447 -0.006549447 5.0105254e-07 2.6905773e-06 7.6887638e-07 -1.9562961e-06 -0.006549447 0 4856600 -0.0065494488 -0.0065494488 4.9146376e-07 2.6372233e-06 7.5380333e-07 -1.9166353e-06 -0.0065494488 0 4856700 -0.0065494506 -0.0065494506 4.8210719e-07 2.5853775e-06 7.3914655e-07 -1.8782025e-06 -0.0065494506 0 4856800 -0.0065494524 -0.0065494524 4.7297793e-07 2.53499e-06 7.2489292e-07 -1.8409491e-06 -0.0065494524 0 4856900 -0.0065494542 -0.0065494542 4.6407105e-07 2.4860127e-06 7.1102974e-07 -1.8048293e-06 -0.0065494542 0 4857000 -0.0065494559 -0.0065494559 4.5538166e-07 2.4383992e-06 6.9754471e-07 -1.7697989e-06 -0.0065494559 0 4857100 -0.0065494576 -0.0065494576 4.4690488e-07 2.3921048e-06 6.8442598e-07 -1.7358161e-06 -0.0065494576 0 4857200 -0.0065494593 -0.0065494593 4.3863584e-07 2.3470864e-06 6.7166205e-07 -1.7028409e-06 -0.0065494593 0 4857300 -0.0065494609 -0.0065494609 4.3056974e-07 2.3033024e-06 6.5924185e-07 -1.670835e-06 -0.0065494609 0 4857400 -0.0065494625 -0.0065494625 4.2270179e-07 2.2607128e-06 6.4715462e-07 -1.6397621e-06 -0.0065494625 0 4857500 -0.0065494641 -0.0065494641 4.1502726e-07 2.2192789e-06 6.3538998e-07 -1.6095872e-06 -0.0065494641 0 4857600 -0.0065494656 -0.0065494656 4.0754151e-07 2.1789636e-06 6.2393793e-07 -1.580277e-06 -0.0065494656 0 4857700 -0.0065494672 -0.0065494672 4.0023992e-07 2.1397308e-06 6.1278875e-07 -1.5517998e-06 -0.0065494672 0 4857800 -0.0065494687 -0.0065494687 3.9311796e-07 2.1015459e-06 6.0193306e-07 -1.524125e-06 -0.0065494687 0 4857900 -0.0065494702 -0.0065494702 3.8617117e-07 2.0643754e-06 5.9136179e-07 -1.4972237e-06 -0.0065494702 0 4858000 -0.0065494716 -0.0065494716 3.7939515e-07 2.0281871e-06 5.8106618e-07 -1.4710679e-06 -0.0065494716 0 4858100 -0.0065494731 -0.0065494731 3.7278558e-07 1.99295e-06 5.7103775e-07 -1.445631e-06 -0.0065494731 0 4858200 -0.0065494745 -0.0065494745 3.6633824e-07 1.9586339e-06 5.6126831e-07 -1.4208874e-06 -0.0065494745 0 4858300 -0.0065494759 -0.0065494759 3.6004897e-07 1.9252098e-06 5.5174992e-07 -1.3968128e-06 -0.0065494759 0 4858400 -0.0065494773 -0.0065494773 3.5391368e-07 1.8926498e-06 5.4247491e-07 -1.3733837e-06 -0.0065494773 0 4858500 -0.0065494786 -0.0065494786 3.479284e-07 1.860927e-06 5.334359e-07 -1.3505777e-06 -0.0065494786 0 4858600 -0.0065494799 -0.0065494799 3.420892e-07 1.8300151e-06 5.2462569e-07 -1.3283732e-06 -0.0065494799 0 4858700 -0.0065494813 -0.0065494813 3.3639227e-07 1.7998891e-06 5.1603736e-07 -1.3067497e-06 -0.0065494813 0 4858800 -0.0065494826 -0.0065494826 3.3083387e-07 1.7705247e-06 5.0766421e-07 -1.2856873e-06 -0.0065494826 0 4858900 -0.0065494838 -0.0065494838 3.2541033e-07 1.7418984e-06 4.9949975e-07 -1.2651672e-06 -0.0065494838 0 4859000 -0.0065494851 -0.0065494851 3.2011809e-07 1.7139876e-06 4.9153773e-07 -1.245171e-06 -0.0065494851 0 4859100 -0.0065494863 -0.0065494863 3.1495367e-07 1.6867703e-06 4.8377207e-07 -1.2256814e-06 -0.0065494863 0 4859200 -0.0065494876 -0.0065494876 3.0991364e-07 1.6602255e-06 4.761969e-07 -1.2066815e-06 -0.0065494876 0 4859300 -0.0065494888 -0.0065494888 3.0499468e-07 1.6343327e-06 4.6880655e-07 -1.1881552e-06 -0.0065494888 0 4859400 -0.00654949 -0.00654949 3.0019357e-07 1.6090723e-06 4.6159553e-07 -1.1700871e-06 -0.00654949 0 4859500 -0.0065494912 -0.0065494912 2.9550712e-07 1.5844251e-06 4.5455854e-07 -1.1524622e-06 -0.0065494912 0 4859600 -0.0065494923 -0.0065494923 2.9093226e-07 1.5603727e-06 4.4769043e-07 -1.1352663e-06 -0.0065494923 0 4859700 -0.0065494935 -0.0065494935 2.86466e-07 1.5368974e-06 4.4098626e-07 -1.1184856e-06 -0.0065494935 0 4859800 -0.0065494946 -0.0065494946 2.8210539e-07 1.5139819e-06 4.3444119e-07 -1.102107e-06 -0.0065494946 0 4859900 -0.0065494957 -0.0065494957 2.7784759e-07 1.4916097e-06 4.2805056e-07 -1.0861176e-06 -0.0065494957 0 4860000 -0.0065494968 -0.0065494968 2.7368981e-07 1.4697647e-06 4.218099e-07 -1.0705052e-06 -0.0065494968 0 4860100 -0.0065494979 -0.0065494979 2.6962936e-07 1.4484314e-06 4.1571485e-07 -1.0552581e-06 -0.0065494979 0 4860200 -0.006549499 -0.006549499 2.656636e-07 1.4275947e-06 4.0976117e-07 -1.040365e-06 -0.006549499 0 4860300 -0.0065495001 -0.0065495001 2.6178997e-07 1.4072401e-06 4.0394481e-07 -1.025815e-06 -0.0065495001 0 4860400 -0.0065495012 -0.0065495012 2.5800597e-07 1.3873536e-06 3.9826178e-07 -1.0115974e-06 -0.0065495012 0 4860500 -0.0065495022 -0.0065495022 2.543092e-07 1.3679216e-06 3.9270831e-07 -9.9770229e-07 -0.0065495022 0 4860600 -0.0065495032 -0.0065495032 2.5069727e-07 1.348931e-06 3.8728067e-07 -9.8411984e-07 -0.0065495032 0 4860700 -0.0065495042 -0.0065495042 2.471679e-07 1.3303691e-06 3.8197528e-07 -9.7084064e-07 -0.0065495042 0 4860800 -0.0065495053 -0.0065495053 2.4371885e-07 1.3122235e-06 3.7678867e-07 -9.5785567e-07 -0.0065495053 0 4860900 -0.0065495063 -0.0065495063 2.4034796e-07 1.2944826e-06 3.717175e-07 -9.4515618e-07 -0.0065495063 0 4861000 -0.0065495072 -0.0065495072 2.3705311e-07 1.2771346e-06 3.667585e-07 -9.3273374e-07 -0.0065495072 0 4861100 -0.0065495082 -0.0065495082 2.3383225e-07 1.2601685e-06 3.6190853e-07 -9.2058026e-07 -0.0065495082 0 4861200 -0.0065495092 -0.0065495092 2.306834e-07 1.2435735e-06 3.5716456e-07 -9.0868789e-07 -0.0065495092 0 4861300 -0.0065495101 -0.0065495101 2.276046e-07 1.2273393e-06 3.5252361e-07 -8.9704907e-07 -0.0065495101 0 4861400 -0.0065495111 -0.0065495111 2.2459397e-07 1.2114556e-06 3.4798282e-07 -8.8565652e-07 -0.0065495111 0 4861500 -0.006549512 -0.006549512 2.216497e-07 1.1959128e-06 3.4353946e-07 -8.7450319e-07 -0.006549512 0 4861600 -0.0065495129 -0.0065495129 2.1877e-07 1.1807014e-06 3.3919082e-07 -8.6358226e-07 -0.0065495129 0 4861700 -0.0065495138 -0.0065495138 2.1595312e-07 1.1658123e-06 3.3493429e-07 -8.5288722e-07 -0.0065495138 0 4861800 -0.0065495147 -0.0065495147 2.1319741e-07 1.1512365e-06 3.3076738e-07 -8.4241169e-07 -0.0065495147 0 4861857 -0.0065495152 -0.0065495152 2.116534e-07 1.1430653e-06 3.2843139e-07 -8.3653651e-07 -0.0065495152 0 Loop time of 46.4555 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654926484129 -0.00654951523222 -0.00654951524113 Force two-norm initial, final = 3.50564e-05 2.98557e-06 Force max component initial, final = 3.24539e-05 7.32602e-07 Final line search alpha, max atom move = 1 7.32602e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.921 | 41.921 | 41.921 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.152 | 1.152 | 1.152 | 0.0 | 2.48 Output | 0.0035064 | 0.0035064 | 0.0035064 | 0.0 | 0.01 Modify | 0.03205 | 0.03205 | 0.03205 | 0.0 | 0.07 Other | | 3.347 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4861857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4861857 -0.0065473375 -0.0065473375 0.0030444098 -0.0022831178 0.0014356509 0.0099806961 -0.0065473375 0 4861900 -0.0065473444 -0.0065473444 8.0110764e-06 -0.00025069456 2.8652584e-05 0.00024607521 -0.0065473444 0 4862000 -0.0065473496 -0.0065473496 1.1705449e-06 6.6632722e-06 1.9529138e-06 -5.1045514e-06 -0.0065473496 0 4862100 -0.0065473545 -0.0065473545 1.1486912e-06 6.9037055e-06 1.5721304e-06 -5.0297624e-06 -0.0065473545 0 4862200 -0.0065473593 -0.0065473593 1.127064e-06 6.7175922e-06 1.5310279e-06 -4.8674279e-06 -0.0065473593 0 4862300 -0.0065473639 -0.0065473639 1.1055282e-06 6.5367165e-06 1.4921844e-06 -4.7123165e-06 -0.0065473639 0 4862400 -0.0065473683 -0.0065473683 1.0841224e-06 6.3619233e-06 1.4544998e-06 -4.5640558e-06 -0.0065473683 0 4862500 -0.0065473725 -0.0065473725 1.0628812e-06 6.1929873e-06 1.4179376e-06 -4.4222814e-06 -0.0065473725 0 4862600 -0.0065473766 -0.0065473766 1.0418346e-06 6.0296899e-06 1.3824653e-06 -4.2866512e-06 -0.0065473766 0 4862700 -0.0065473805 -0.0065473805 1.0210094e-06 5.8718209e-06 1.3480509e-06 -4.1568435e-06 -0.0065473805 0 4862800 -0.0065473843 -0.0065473843 1.0004288e-06 5.719179e-06 1.3146631e-06 -4.0325557e-06 -0.0065473843 0 4862900 -0.006547388 -0.006547388 9.8011299e-07 5.5715709e-06 1.2822713e-06 -3.9135032e-06 -0.006547388 0 4863000 -0.0065473915 -0.0065473915 9.6007949e-07 5.428811e-06 1.2508459e-06 -3.7994185e-06 -0.0065473915 0 4863100 -0.0065473949 -0.0065473949 9.4034329e-07 5.2907213e-06 1.2203577e-06 -3.6900492e-06 -0.0065473949 0 4863200 -0.0065473982 -0.0065473982 9.2091705e-07 5.1571308e-06 1.1907785e-06 -3.5851581e-06 -0.0065473982 0 4863300 -0.0065474014 -0.0065474014 9.018114e-07 5.0278753e-06 1.1620805e-06 -3.4845215e-06 -0.0065474014 0 4863400 -0.0065474045 -0.0065474045 8.8303509e-07 4.902797e-06 1.1342368e-06 -3.3879286e-06 -0.0065474045 0 4863500 -0.0065474075 -0.0065474075 8.6459517e-07 4.7817445e-06 1.1072214e-06 -3.2951805e-06 -0.0065474075 0 4863600 -0.0065474104 -0.0065474104 8.4649714e-07 4.6645724e-06 1.0810088e-06 -3.2060897e-06 -0.0065474104 0 4863700 -0.0065474132 -0.0065474132 8.2874512e-07 4.5511407e-06 1.055574e-06 -3.1204794e-06 -0.0065474132 0 4863800 -0.0065474159 -0.0065474159 8.11342e-07 4.4413153e-06 1.0308932e-06 -3.0381825e-06 -0.0065474159 0 4863900 -0.0065474186 -0.0065474186 7.9428953e-07 4.3349669e-06 1.0069428e-06 -2.9590411e-06 -0.0065474186 0 4864000 -0.0065474212 -0.0065474212 7.7758844e-07 4.2319715e-06 9.8370013e-07 -2.8829063e-06 -0.0065474212 0 4864100 -0.0065474237 -0.0065474237 7.6123858e-07 4.1322098e-06 9.6114313e-07 -2.8096372e-06 -0.0065474237 0 4864200 -0.0065474261 -0.0065474261 7.4523898e-07 4.0355671e-06 9.3925034e-07 -2.7391005e-06 -0.0065474261 0 4864300 -0.0065474285 -0.0065474285 7.2958795e-07 3.9419331e-06 9.1800098e-07 -2.6711702e-06 -0.0065474285 0 4864400 -0.0065474308 -0.0065474308 7.1428315e-07 3.8512018e-06 8.9737484e-07 -2.6057272e-06 -0.0065474308 0 4864500 -0.0065474331 -0.0065474331 6.993217e-07 3.7632712e-06 8.7735236e-07 -2.5426584e-06 -0.0065474331 0 4864600 -0.0065474353 -0.0065474353 6.847002e-07 3.6780432e-06 8.5791455e-07 -2.4818571e-06 -0.0065474353 0 4864700 -0.0065474375 -0.0065474375 6.7041481e-07 3.5954234e-06 8.3904301e-07 -2.423222e-06 -0.0065474375 0 4864800 -0.0065474396 -0.0065474396 6.5646132e-07 3.515321e-06 8.2071989e-07 -2.3666569e-06 -0.0065474396 0 4864900 -0.0065474416 -0.0065474416 6.4283517e-07 3.4376486e-06 8.0292789e-07 -2.312071e-06 -0.0065474416 0 4865000 -0.0065474436 -0.0065474436 6.2953154e-07 3.3623223e-06 7.8565026e-07 -2.2593779e-06 -0.0065474436 0 4865100 -0.0065474456 -0.0065474456 6.1654534e-07 3.2892609e-06 7.6887076e-07 -2.2084957e-06 -0.0065474456 0 4865200 -0.0065474475 -0.0065474475 6.0387128e-07 3.2183867e-06 7.5257366e-07 -2.1593465e-06 -0.0065474475 0 4865300 -0.0065474494 -0.0065474494 5.9150391e-07 3.1496247e-06 7.3674373e-07 -2.1118567e-06 -0.0065474494 0 4865400 -0.0065474513 -0.0065474513 5.7943764e-07 3.0829026e-06 7.2136622e-07 -2.0659559e-06 -0.0065474513 0 4865500 -0.0065474531 -0.0065474531 5.6766674e-07 3.018151e-06 7.0642685e-07 -2.0215776e-06 -0.0065474531 0 4865600 -0.0065474548 -0.0065474548 5.5618544e-07 2.955303e-06 6.919118e-07 -1.9786584e-06 -0.0065474548 0 4865700 -0.0065474566 -0.0065474566 5.4498786e-07 2.894294e-06 6.7780765e-07 -1.9371381e-06 -0.0065474566 0 4865800 -0.0065474583 -0.0065474583 5.3406813e-07 2.835062e-06 6.6410148e-07 -1.8969592e-06 -0.0065474583 0 4865900 -0.00654746 -0.00654746 5.2342028e-07 2.7775473e-06 6.5078072e-07 -1.8580671e-06 -0.00654746 0 4866000 -0.0065474616 -0.0065474616 5.1303842e-07 2.7216921e-06 6.3783324e-07 -1.8204101e-06 -0.0065474616 0 4866100 -0.0065474632 -0.0065474632 5.029166e-07 2.667441e-06 6.252473e-07 -1.7839384e-06 -0.0065474632 0 4866200 -0.0065474648 -0.0065474648 4.9304893e-07 2.6147404e-06 6.1301152e-07 -1.7486051e-06 -0.0065474648 0 4866300 -0.0065474664 -0.0065474664 4.8342956e-07 2.563539e-06 6.0111492e-07 -1.7143652e-06 -0.0065474664 0 4866400 -0.0065474679 -0.0065474679 4.7405263e-07 2.5137869e-06 5.8954684e-07 -1.6811758e-06 -0.0065474679 0 4866500 -0.0065474694 -0.0065474694 4.6491239e-07 2.4654363e-06 5.7829699e-07 -1.6489961e-06 -0.0065474694 0 4866600 -0.0065474709 -0.0065474709 4.5600313e-07 2.418441e-06 5.6735541e-07 -1.617787e-06 -0.0065474709 0 4866683 -0.0065474721 -0.0065474721 4.4886595e-07 2.3808851e-06 5.5860658e-07 -1.5928938e-06 -0.0065474721 0 Loop time of 22.5906 on 1 procs for 4826 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654733754976 -0.00654747211994 -0.00654747211994 Force two-norm initial, final = 2.83251e-05 3.81338e-06 Force max component initial, final = 2.63898e-05 8.64806e-07 Final line search alpha, max atom move = 0.5 4.32403e-07 Iterations, force evaluations = 4826 4827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38049 | 0.38049 | 0.38049 | 0.0 | 1.68 Output | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.01 Modify | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.12 Other | | 1.624 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4866683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4866683 -0.0065454135 -0.0065454135 0.0029347779 -0.0012245939 0.0014081013 0.0086208264 -0.0065454135 0 4866700 -0.0065454174 -0.0065454174 0.00025698951 -0.0009674804 -2.8743532e-05 0.0017671925 -0.0065454174 0 4866800 -0.0065454228 -0.0065454228 1.1981521e-06 5.8031381e-06 2.3903987e-06 -4.5990804e-06 -0.0065454228 0 4866900 -0.0065454278 -0.0065454278 1.1735723e-06 7.1537021e-06 1.4143356e-06 -5.0473209e-06 -0.0065454278 0 4867000 -0.0065454327 -0.0065454327 1.1506385e-06 6.9689044e-06 1.3760849e-06 -4.8930738e-06 -0.0065454327 0 4867100 -0.0065454374 -0.0065454374 1.1279295e-06 6.7868692e-06 1.3422217e-06 -4.7453023e-06 -0.0065454374 0 4867200 -0.0065454419 -0.0065454419 1.1054733e-06 6.6108851e-06 1.3093633e-06 -4.6038285e-06 -0.0065454419 0 4867300 -0.0065454463 -0.0065454463 1.0832932e-06 6.4407348e-06 1.2774712e-06 -4.4683263e-06 -0.0065454463 0 4867400 -0.0065454505 -0.0065454505 1.0614096e-06 6.2762004e-06 1.2465174e-06 -4.338489e-06 -0.0065454505 0 4867500 -0.0065454545 -0.0065454545 1.0398399e-06 6.1170732e-06 1.2164745e-06 -4.2140281e-06 -0.0065454545 0 4867600 -0.0065454585 -0.0065454585 1.0185989e-06 5.9631529e-06 1.1873158e-06 -4.094672e-06 -0.0065454585 0 4867700 -0.0065454623 -0.0065454623 9.9769915e-07 5.8142473e-06 1.159015e-06 -3.9801648e-06 -0.0065454623 0 4867800 -0.006545466 -0.006545466 9.7715104e-07 5.6701719e-06 1.1315466e-06 -3.8702654e-06 -0.006545466 0 4867900 -0.0065454696 -0.0065454696 9.5696298e-07 5.5307497e-06 1.1048857e-06 -3.7647464e-06 -0.0065454696 0 4868000 -0.0065454731 -0.0065454731 9.3714169e-07 5.3958107e-06 1.079008e-06 -3.6633936e-06 -0.0065454731 0 4868100 -0.0065454765 -0.0065454765 9.1769227e-07 5.2651918e-06 1.0538897e-06 -3.5660047e-06 -0.0065454765 0 4868200 -0.0065454797 -0.0065454797 8.9861847e-07 5.1387364e-06 1.0295079e-06 -3.4723889e-06 -0.0065454797 0 4868300 -0.0065454829 -0.0065454829 8.7992267e-07 5.0162938e-06 1.0058401e-06 -3.382366e-06 -0.0065454829 0 4868400 -0.006545486 -0.006545486 8.6160618e-07 4.8977197e-06 9.8286448e-07 -3.2957657e-06 -0.006545486 0 4868500 -0.0065454891 -0.0065454891 8.4366927e-07 4.7828752e-06 9.6055977e-07 -3.2124272e-06 -0.0065454891 0 4868600 -0.006545492 -0.006545492 8.2611125e-07 4.6716268e-06 9.3890535e-07 -3.1321984e-06 -0.006545492 0 4868700 -0.0065454949 -0.0065454949 8.0893064e-07 4.5638464e-06 9.1788114e-07 -3.0549356e-06 -0.0065454949 0 4868800 -0.0065454977 -0.0065454977 7.9212523e-07 4.4594108e-06 8.9746766e-07 -2.9805027e-06 -0.0065454977 0 4868900 -0.0065455004 -0.0065455004 7.7569217e-07 4.3582015e-06 8.77646e-07 -2.908771e-06 -0.0065455004 0 4869000 -0.0065455031 -0.0065455031 7.5962801e-07 4.2601047e-06 8.5839776e-07 -2.8396184e-06 -0.0065455031 0 4869100 -0.0065455057 -0.0065455057 7.4392883e-07 4.1650109e-06 8.3970514e-07 -2.7729295e-06 -0.0065455057 0 4869200 -0.0065455082 -0.0065455082 7.2859026e-07 4.0728148e-06 8.2155083e-07 -2.7085949e-06 -0.0065455082 0 4869300 -0.0065455107 -0.0065455107 7.1360754e-07 3.9834153e-06 8.0391805e-07 -2.6465108e-06 -0.0065455107 0 4869400 -0.0065455132 -0.0065455132 6.9897558e-07 3.896715e-06 7.8679052e-07 -2.5865788e-06 -0.0065455132 0 4869500 -0.0065455156 -0.0065455156 6.8468904e-07 3.8126202e-06 7.7015248e-07 -2.5287055e-06 -0.0065455156 0 4869600 -0.0065455179 -0.0065455179 6.7074228e-07 3.7310407e-06 7.5398861e-07 -2.4728025e-06 -0.0065455179 0 4869700 -0.0065455202 -0.0065455202 6.5712953e-07 3.65189e-06 7.3828411e-07 -2.4187855e-06 -0.0065455202 0 4869800 -0.0065455224 -0.0065455224 6.438448e-07 3.5750844e-06 7.230246e-07 -2.3665746e-06 -0.0065455224 0 4869900 -0.0065455246 -0.0065455246 6.3088198e-07 3.5005439e-06 7.0819615e-07 -2.3160941e-06 -0.0065455246 0 4870000 -0.0065455268 -0.0065455268 6.1823487e-07 3.4281909e-06 6.9378529e-07 -2.2672716e-06 -0.0065455268 0 4870100 -0.0065455289 -0.0065455289 6.058972e-07 3.3579512e-06 6.7977897e-07 -2.2200386e-06 -0.0065455289 0 4870200 -0.0065455309 -0.0065455309 5.9386261e-07 3.2897531e-06 6.6616453e-07 -2.1743298e-06 -0.0065455309 0 4870300 -0.006545533 -0.006545533 5.8212473e-07 3.2235276e-06 6.5292972e-07 -2.1300831e-06 -0.006545533 0 4870400 -0.006545535 -0.006545535 5.7067717e-07 3.1592083e-06 6.4006267e-07 -2.0872395e-06 -0.006545535 0 4870500 -0.0065455369 -0.0065455369 5.5951355e-07 3.0967312e-06 6.2755192e-07 -2.0457425e-06 -0.0065455369 0 4870600 -0.0065455389 -0.0065455389 5.486275e-07 3.0360347e-06 6.1538634e-07 -2.0055385e-06 -0.0065455389 0 4870700 -0.0065455408 -0.0065455408 5.3801268e-07 2.9770594e-06 6.0355518e-07 -1.9665765e-06 -0.0065455408 0 4870800 -0.0065455426 -0.0065455426 5.2766281e-07 2.9197481e-06 5.9204801e-07 -1.9288077e-06 -0.0065455426 0 4870900 -0.0065455445 -0.0065455445 5.1757162e-07 2.8640458e-06 5.8085476e-07 -1.8921857e-06 -0.0065455445 0 4871000 -0.0065455463 -0.0065455463 5.0773297e-07 2.8098993e-06 5.6996569e-07 -1.8566661e-06 -0.0065455463 0 4871100 -0.0065455481 -0.0065455481 4.9814071e-07 2.7572574e-06 5.5937131e-07 -1.8222066e-06 -0.0065455481 0 4871200 -0.0065455498 -0.0065455498 4.8878886e-07 2.7060709e-06 5.4906255e-07 -1.7887669e-06 -0.0065455498 0 4871300 -0.0065455515 -0.0065455515 4.7967145e-07 2.6562922e-06 5.3903053e-07 -1.7563084e-06 -0.0065455515 0 4871400 -0.0065455532 -0.0065455532 4.7078261e-07 2.6078754e-06 5.2926669e-07 -1.7247942e-06 -0.0065455532 0 4871500 -0.0065455549 -0.0065455549 4.6211662e-07 2.5607763e-06 5.1976279e-07 -1.6941892e-06 -0.0065455549 0 4871600 -0.0065455565 -0.0065455565 4.5366781e-07 2.5149524e-06 5.105108e-07 -1.6644598e-06 -0.0065455565 0 4871700 -0.0065455582 -0.0065455582 4.454306e-07 2.4703626e-06 5.0150296e-07 -1.6355737e-06 -0.0065455582 0 4871800 -0.0065455598 -0.0065455598 4.3739956e-07 2.4269672e-06 4.927318e-07 -1.6075003e-06 -0.0065455598 0 4871900 -0.0065455614 -0.0065455614 4.2956933e-07 2.384728e-06 4.8419006e-07 -1.58021e-06 -0.0065455614 0 4872000 -0.0065455629 -0.0065455629 4.2193467e-07 2.3436081e-06 4.758707e-07 -1.5536748e-06 -0.0065455629 0 4872100 -0.0065455644 -0.0065455644 4.1449045e-07 2.303572e-06 4.6776698e-07 -1.5278676e-06 -0.0065455644 0 4872200 -0.006545566 -0.006545566 4.0723165e-07 2.2645853e-06 4.598723e-07 -1.5027626e-06 -0.006545566 0 4872300 -0.0065455675 -0.0065455675 4.0015336e-07 2.2266149e-06 4.5218031e-07 -1.4783351e-06 -0.0065455675 0 4872400 -0.0065455689 -0.0065455689 3.9325076e-07 2.1896288e-06 4.4468487e-07 -1.4545614e-06 -0.0065455689 0 4872500 -0.0065455704 -0.0065455704 3.8651918e-07 2.1535963e-06 4.3738003e-07 -1.4314188e-06 -0.0065455704 0 4872600 -0.0065455718 -0.0065455718 3.7995404e-07 2.1184875e-06 4.3026004e-07 -1.4088854e-06 -0.0065455718 0 4872700 -0.0065455733 -0.0065455733 3.7355084e-07 2.0842737e-06 4.2331933e-07 -1.3869405e-06 -0.0065455733 0 4872800 -0.0065455747 -0.0065455747 3.6730524e-07 2.0509271e-06 4.1655251e-07 -1.3655639e-06 -0.0065455747 0 4872900 -0.006545576 -0.006545576 3.6121296e-07 2.018421e-06 4.0995437e-07 -1.3447365e-06 -0.006545576 0 4873000 -0.0065455774 -0.0065455774 3.5526987e-07 1.9867295e-06 4.0351989e-07 -1.3244398e-06 -0.0065455774 0 4873100 -0.0065455788 -0.0065455788 3.4947191e-07 1.9558276e-06 3.9724417e-07 -1.3046561e-06 -0.0065455788 0 4873200 -0.0065455801 -0.0065455801 3.4381512e-07 1.9256912e-06 3.9112248e-07 -1.2853683e-06 -0.0065455801 0 4873300 -0.0065455814 -0.0065455814 3.3829568e-07 1.896297e-06 3.8515027e-07 -1.2665602e-06 -0.0065455814 0 4873400 -0.0065455827 -0.0065455827 3.3290985e-07 1.8676225e-06 3.7932313e-07 -1.2482161e-06 -0.0065455827 0 4873500 -0.006545584 -0.006545584 3.2765395e-07 1.8396459e-06 3.7363676e-07 -1.2303208e-06 -0.006545584 0 4873600 -0.0065455853 -0.0065455853 3.2252446e-07 1.8123462e-06 3.6808703e-07 -1.2128598e-06 -0.0065455853 0 4873700 -0.0065455866 -0.0065455866 3.1751793e-07 1.7857031e-06 3.6266994e-07 -1.1958193e-06 -0.0065455866 0 4873800 -0.0065455878 -0.0065455878 3.1263096e-07 1.7596971e-06 3.573816e-07 -1.1791858e-06 -0.0065455878 0 4873900 -0.0065455891 -0.0065455891 3.0786031e-07 1.734309e-06 3.5221827e-07 -1.1629464e-06 -0.0065455891 0 4874000 -0.0065455903 -0.0065455903 3.032028e-07 1.7095207e-06 3.4717631e-07 -1.1470887e-06 -0.0065455903 0 4874100 -0.0065455915 -0.0065455915 2.9865531e-07 1.6853145e-06 3.4225221e-07 -1.1316007e-06 -0.0065455915 0 4874200 -0.0065455927 -0.0065455927 2.9421485e-07 1.661673e-06 3.3744255e-07 -1.116471e-06 -0.0065455927 0 4874300 -0.0065455939 -0.0065455939 2.8987849e-07 1.63858e-06 3.3274407e-07 -1.1016885e-06 -0.0065455939 0 4874400 -0.0065455951 -0.0065455951 2.8564338e-07 1.6160192e-06 3.2815355e-07 -1.0872426e-06 -0.0065455951 0 4874500 -0.0065455962 -0.0065455962 2.8150676e-07 1.5939752e-06 3.2366792e-07 -1.0731229e-06 -0.0065455962 0 4874600 -0.0065455974 -0.0065455974 2.7746593e-07 1.5724332e-06 3.1928417e-07 -1.0593196e-06 -0.0065455974 0 4874700 -0.0065455985 -0.0065455985 2.7351829e-07 1.5513785e-06 3.1499944e-07 -1.0458231e-06 -0.0065455985 0 4874800 -0.0065455996 -0.0065455996 2.6966128e-07 1.5307972e-06 3.1081089e-07 -1.0326242e-06 -0.0065455996 0 4874900 -0.0065456007 -0.0065456007 2.6589245e-07 1.5106757e-06 3.0671582e-07 -1.0197141e-06 -0.0065456007 0 4875000 -0.0065456019 -0.0065456019 2.622094e-07 1.4910009e-06 3.027116e-07 -1.0070843e-06 -0.0065456019 0 4875100 -0.0065456029 -0.0065456029 2.586098e-07 1.4717602e-06 2.987957e-07 -9.9472651e-07 -0.0065456029 0 4875200 -0.006545604 -0.006545604 2.5509138e-07 1.4529413e-06 2.9496565e-07 -9.8263276e-07 -0.006545604 0 4875300 -0.0065456051 -0.0065456051 2.5165194e-07 1.4345322e-06 2.9121903e-07 -9.7079538e-07 -0.0065456051 0 4875400 -0.0065456062 -0.0065456062 2.4828935e-07 1.4165215e-06 2.8755355e-07 -9.59207e-07 -0.0065456062 0 4875500 -0.0065456072 -0.0065456072 2.4500154e-07 1.3988981e-06 2.8396698e-07 -9.4786045e-07 -0.0065456072 0 4875600 -0.0065456083 -0.0065456083 2.4178648e-07 1.3816512e-06 2.8045713e-07 -9.3674885e-07 -0.0065456083 0 4875700 -0.0065456093 -0.0065456093 2.3864222e-07 1.3647703e-06 2.7702191e-07 -9.2586553e-07 -0.0065456093 0 4875800 -0.0065456103 -0.0065456103 2.3556687e-07 1.3482454e-06 2.7365927e-07 -9.1520407e-07 -0.0065456103 0 4875900 -0.0065456113 -0.0065456113 2.3255857e-07 1.3320667e-06 2.7036724e-07 -9.0475825e-07 -0.0065456113 0 4876000 -0.0065456123 -0.0065456123 2.2961553e-07 1.3162247e-06 2.6714391e-07 -8.9452207e-07 -0.0065456123 0 4876100 -0.0065456133 -0.0065456133 2.26736e-07 1.3007103e-06 2.6398741e-07 -8.8448973e-07 -0.0065456133 0 4876200 -0.0065456143 -0.0065456143 2.2391831e-07 1.2855146e-06 2.6089596e-07 -8.7465563e-07 -0.0065456143 0 4876300 -0.0065456153 -0.0065456153 2.2116079e-07 1.2706289e-06 2.5786781e-07 -8.6501433e-07 -0.0065456153 0 4876400 -0.0065456163 -0.0065456163 2.1846187e-07 1.256045e-06 2.5490126e-07 -8.5556062e-07 -0.0065456163 0 4876500 -0.0065456172 -0.0065456172 2.1581999e-07 1.2417547e-06 2.5199469e-07 -8.4628939e-07 -0.0065456172 0 4876600 -0.0065456182 -0.0065456182 2.1323365e-07 1.2277502e-06 2.4914651e-07 -8.371958e-07 -0.0065456182 0 4876683 -0.006545619 -0.006545619 2.1112811e-07 1.2163382e-06 2.4682575e-07 -8.297796e-07 -0.006545619 0 Loop time of 46.4707 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065454134962 -0.00654561895973 -0.00654561896916 Force two-norm initial, final = 2.44678e-05 3.06944e-06 Force max component initial, final = 2.2799e-05 7.16977e-07 Final line search alpha, max atom move = 1 7.16977e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.007 | 42.007 | 42.007 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76164 | 0.76164 | 0.76164 | 0.0 | 1.64 Output | 0.023921 | 0.023921 | 0.023921 | 0.0 | 0.05 Modify | 0.032453 | 0.032453 | 0.032453 | 0.0 | 0.07 Other | | 3.646 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4876683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4876683 -0.0065446914 -0.0065446914 0.0013226674 -0.0010007377 0.00061648021 0.0043522597 -0.0065446914 0 4876700 -0.0065446925 -0.0065446925 0.00011637345 -0.00057559602 3.458137e-06 0.00092125823 -0.0065446925 0 4876800 -0.0065446947 -0.0065446947 7.6449009e-07 3.0908319e-06 1.3691106e-06 -2.1664722e-06 -0.0065446947 0 4876900 -0.0065446967 -0.0065446967 7.4712164e-07 3.9285726e-06 7.3892322e-07 -2.426131e-06 -0.0065446967 0 4877000 -0.0065446986 -0.0065446986 7.3069407e-07 3.8381253e-06 7.1991369e-07 -2.3659568e-06 -0.0065446986 0 4877100 -0.0065447005 -0.0065447005 7.146554e-07 3.7483968e-06 7.0351073e-07 -2.3079413e-06 -0.0065447005 0 4877200 -0.0065447024 -0.0065447024 6.9900151e-07 3.6614713e-06 6.8759534e-07 -2.2520621e-06 -0.0065447024 0 4877300 -0.0065447042 -0.0065447042 6.8372687e-07 3.5772562e-06 6.7214661e-07 -2.1982222e-06 -0.0065447042 0 4877400 -0.006544706 -0.006544706 6.6882563e-07 3.4956566e-06 6.5715014e-07 -2.1463299e-06 -0.006544706 0 4877500 -0.0065447077 -0.0065447077 6.5429167e-07 3.4165812e-06 6.4259197e-07 -2.0962982e-06 -0.0065447077 0 4877600 -0.0065447094 -0.0065447094 6.4011864e-07 3.3399422e-06 6.284585e-07 -2.0480448e-06 -0.0065447094 0 4877700 -0.006544711 -0.006544711 6.2630002e-07 3.2656549e-06 6.1473658e-07 -2.0014914e-06 -0.006544711 0 4877800 -0.0065447127 -0.0065447127 6.1282911e-07 3.1936379e-06 6.0141342e-07 -1.956564e-06 -0.0065447127 0 4877900 -0.0065447143 -0.0065447143 5.9969911e-07 3.1238128e-06 5.8847661e-07 -1.9131921e-06 -0.0065447143 0 4878000 -0.0065447158 -0.0065447158 5.8690311e-07 3.0561041e-06 5.759141e-07 -1.8713089e-06 -0.0065447158 0 4878100 -0.0065447174 -0.0065447174 5.7443415e-07 2.9904391e-06 5.6371423e-07 -1.8308509e-06 -0.0065447174 0 4878200 -0.0065447189 -0.0065447189 5.6228523e-07 2.9267478e-06 5.5186568e-07 -1.7917578e-06 -0.0065447189 0 4878300 -0.0065447204 -0.0065447204 5.5044933e-07 2.8649629e-06 5.4035745e-07 -1.7539724e-06 -0.0065447204 0 4878400 -0.0065447218 -0.0065447218 5.3891943e-07 2.8050193e-06 5.2917893e-07 -1.71744e-06 -0.0065447218 0 4878500 -0.0065447232 -0.0065447232 5.2768851e-07 2.7468546e-06 5.1831979e-07 -1.6821088e-06 -0.0065447232 0 4878600 -0.0065447246 -0.0065447246 5.1674963e-07 2.6904084e-06 5.0777005e-07 -1.6479296e-06 -0.0065447246 0 4878700 -0.006544726 -0.006544726 5.0609583e-07 2.6356227e-06 4.9752001e-07 -1.6148552e-06 -0.006544726 0 4878800 -0.0065447274 -0.0065447274 4.9572027e-07 2.5824416e-06 4.8756029e-07 -1.5828411e-06 -0.0065447274 0 4878900 -0.0065447287 -0.0065447287 4.8561614e-07 2.5308112e-06 4.7788182e-07 -1.5518446e-06 -0.0065447287 0 4879000 -0.00654473 -0.00654473 4.7577672e-07 2.4806795e-06 4.684758e-07 -1.5218251e-06 -0.00654473 0 4879100 -0.0065447313 -0.0065447313 4.6619539e-07 2.4319964e-06 4.5933369e-07 -1.4927439e-06 -0.0065447313 0 4879200 -0.0065447326 -0.0065447326 4.5686558e-07 2.3847136e-06 4.5044724e-07 -1.4645641e-06 -0.0065447326 0 4879300 -0.0065447339 -0.0065447339 4.477809e-07 2.3387848e-06 4.4180848e-07 -1.4372506e-06 -0.0065447339 0 4879400 -0.0065447351 -0.0065447351 4.3893497e-07 2.2941649e-06 4.3340964e-07 -1.4107697e-06 -0.0065447351 0 4879500 -0.0065447363 -0.0065447363 4.3032158e-07 2.2508108e-06 4.2524326e-07 -1.3850893e-06 -0.0065447363 0 4879600 -0.0065447376 -0.0065447376 4.2193463e-07 2.2086808e-06 4.1730207e-07 -1.360179e-06 -0.0065447376 0 4879700 -0.0065447388 -0.0065447388 4.137681e-07 2.1677346e-06 4.0957906e-07 -1.3360094e-06 -0.0065447388 0 4879800 -0.0065447399 -0.0065447399 4.0581613e-07 2.1279335e-06 4.0206744e-07 -1.3125526e-06 -0.0065447399 0 4879900 -0.0065447411 -0.0065447411 3.9807296e-07 2.0892401e-06 3.9476064e-07 -1.2897819e-06 -0.0065447411 0 4880000 -0.0065447422 -0.0065447422 3.9053293e-07 2.0516183e-06 3.8765227e-07 -1.2676718e-06 -0.0065447422 0 4880100 -0.0065447434 -0.0065447434 3.8319055e-07 2.0150333e-06 3.8073621e-07 -1.2461979e-06 -0.0065447434 0 4880200 -0.0065447445 -0.0065447445 3.7604042e-07 1.9794516e-06 3.7400647e-07 -1.2253368e-06 -0.0065447445 0 4880300 -0.0065447456 -0.0065447456 3.6907726e-07 1.9448407e-06 3.6745731e-07 -1.2050663e-06 -0.0065447456 0 4880400 -0.0065447467 -0.0065447467 3.6229593e-07 1.9111695e-06 3.6108313e-07 -1.1853648e-06 -0.0065447467 0 4880500 -0.0065447478 -0.0065447478 3.5569141e-07 1.8784077e-06 3.5487854e-07 -1.166212e-06 -0.0065447478 0 4880600 -0.0065447488 -0.0065447488 3.4925878e-07 1.8465263e-06 3.4883831e-07 -1.1475883e-06 -0.0065447488 0 4880700 -0.0065447499 -0.0065447499 3.4299327e-07 1.8154972e-06 3.4295738e-07 -1.1294748e-06 -0.0065447499 0 4880800 -0.0065447509 -0.0065447509 3.368902e-07 1.7852933e-06 3.3723088e-07 -1.1118535e-06 -0.0065447509 0 4880900 -0.006544752 -0.006544752 3.3094504e-07 1.7558884e-06 3.3165405e-07 -1.0947073e-06 -0.006544752 0 4881000 -0.006544753 -0.006544753 3.2515334e-07 1.7272572e-06 3.2622233e-07 -1.0780195e-06 -0.006544753 0 4881100 -0.006544754 -0.006544754 3.1951081e-07 1.6993754e-06 3.2093129e-07 -1.0617743e-06 -0.006544754 0 4881200 -0.006544755 -0.006544755 3.1401323e-07 1.6722195e-06 3.1577663e-07 -1.0459564e-06 -0.006544755 0 4881300 -0.006544756 -0.006544756 3.0865651e-07 1.6457667e-06 3.1075421e-07 -1.0305514e-06 -0.006544756 0 4881400 -0.006544757 -0.006544757 3.0343668e-07 1.619995e-06 3.0586002e-07 -1.015545e-06 -0.006544757 0 4881500 -0.006544758 -0.006544758 2.9834984e-07 1.5948833e-06 3.0109015e-07 -1.0009239e-06 -0.006544758 0 4881600 -0.0065447589 -0.0065447589 2.9339225e-07 1.5704111e-06 2.9644089e-07 -9.8667523e-07 -0.0065447589 0 4881700 -0.0065447599 -0.0065447599 2.8856023e-07 1.5465586e-06 2.9190857e-07 -9.7278647e-07 -0.0065447599 0 4881800 -0.0065447608 -0.0065447608 2.8385022e-07 1.5233067e-06 2.8748968e-07 -9.5924573e-07 -0.0065447608 0 4881900 -0.0065447618 -0.0065447618 2.7925875e-07 1.500637e-06 2.8318081e-07 -9.4604153e-07 -0.0065447618 0 4882000 -0.0065447627 -0.0065447627 2.7478247e-07 1.4785316e-06 2.7897868e-07 -9.3316289e-07 -0.0065447627 0 4882100 -0.0065447636 -0.0065447636 2.7041807e-07 1.4569733e-06 2.7488009e-07 -9.2059921e-07 -0.0065447636 0 4882200 -0.0065447645 -0.0065447645 2.661624e-07 1.4359455e-06 2.7088196e-07 -9.0834028e-07 -0.0065447645 0 4882300 -0.0065447654 -0.0065447654 2.6201235e-07 1.4154321e-06 2.669813e-07 -8.963763e-07 -0.0065447654 0 4882400 -0.0065447663 -0.0065447663 2.5796494e-07 1.3954175e-06 2.6317523e-07 -8.8469789e-07 -0.0065447663 0 4882500 -0.0065447672 -0.0065447672 2.5401723e-07 1.3758867e-06 2.5946095e-07 -8.7329594e-07 -0.0065447672 0 4882600 -0.0065447681 -0.0065447681 2.501664e-07 1.3568252e-06 2.5583575e-07 -8.6216173e-07 -0.0065447681 0 4882700 -0.0065447689 -0.0065447689 2.4640972e-07 1.338219e-06 2.5229702e-07 -8.5128685e-07 -0.0065447689 0 4882800 -0.0065447698 -0.0065447698 2.4274446e-07 1.3200544e-06 2.488422e-07 -8.4066323e-07 -0.0065447698 0 4882900 -0.0065447707 -0.0065447707 2.3916808e-07 1.3023184e-06 2.4546886e-07 -8.3028304e-07 -0.0065447707 0 4883000 -0.0065447715 -0.0065447715 2.3567805e-07 1.2849983e-06 2.4217463e-07 -8.201388e-07 -0.0065447715 0 4883100 -0.0065447723 -0.0065447723 2.3227193e-07 1.2680818e-06 2.389572e-07 -8.1022327e-07 -0.0065447723 0 4883200 -0.0065447732 -0.0065447732 2.2894733e-07 1.2515571e-06 2.3581434e-07 -8.0052946e-07 -0.0065447732 0 4883300 -0.006544774 -0.006544774 2.2570196e-07 1.2354127e-06 2.327439e-07 -7.9105067e-07 -0.006544774 0 4883400 -0.0065447748 -0.0065447748 2.2253359e-07 1.2196374e-06 2.297438e-07 -7.8178042e-07 -0.0065447748 0 4883500 -0.0065447756 -0.0065447756 2.1944004e-07 1.2042205e-06 2.2681202e-07 -7.7271244e-07 -0.0065447756 0 4883600 -0.0065447764 -0.0065447764 2.1641921e-07 1.1891518e-06 2.2394659e-07 -7.6384074e-07 -0.0065447764 0 4883700 -0.0065447772 -0.0065447772 2.1346906e-07 1.1744211e-06 2.2114563e-07 -7.551595e-07 -0.0065447772 0 4883800 -0.006544778 -0.006544778 2.105876e-07 1.1600186e-06 2.1840729e-07 -7.4666309e-07 -0.006544778 0 4883900 -0.0065447788 -0.0065447788 2.0777292e-07 1.1459351e-06 2.1572983e-07 -7.3834613e-07 -0.0065447788 0 4884000 -0.0065447796 -0.0065447796 2.0502315e-07 1.1321613e-06 2.1311149e-07 -7.3020336e-07 -0.0065447796 0 4884100 -0.0065447804 -0.0065447804 2.0233647e-07 1.1186886e-06 2.1055062e-07 -7.2222978e-07 -0.0065447804 0 4884200 -0.0065447812 -0.0065447812 1.9971112e-07 1.1055083e-06 2.0804562e-07 -7.144205e-07 -0.0065447812 0 4884300 -0.0065447819 -0.0065447819 1.9714542e-07 1.0926122e-06 2.055949e-07 -7.0677084e-07 -0.0065447819 0 4884400 -0.0065447827 -0.0065447827 1.9463769e-07 1.0799923e-06 2.0319698e-07 -6.9927623e-07 -0.0065447827 0 4884500 -0.0065447834 -0.0065447834 1.9218634e-07 1.067641e-06 2.0085036e-07 -6.9193233e-07 -0.0065447834 0 4884600 -0.0065447842 -0.0065447842 1.8978981e-07 1.0555506e-06 1.9855365e-07 -6.8473486e-07 -0.0065447842 0 4884700 -0.0065447849 -0.0065447849 1.8744659e-07 1.0437141e-06 1.9630545e-07 -6.7767973e-07 -0.0065447849 0 4884800 -0.0065447857 -0.0065447857 1.8515521e-07 1.0321242e-06 1.9410444e-07 -6.7076302e-07 -0.0065447857 0 4884900 -0.0065447864 -0.0065447864 1.8291426e-07 1.0207743e-06 1.9194932e-07 -6.6398087e-07 -0.0065447864 0 4885000 -0.0065447871 -0.0065447871 1.8072235e-07 1.0096578e-06 1.8983885e-07 -6.5732962e-07 -0.0065447871 0 4885100 -0.0065447878 -0.0065447878 1.7857814e-07 9.9876827e-07 1.8777181e-07 -6.5080564e-07 -0.0065447878 0 4885200 -0.0065447885 -0.0065447885 1.7648033e-07 9.8809953e-07 1.8574702e-07 -6.4440555e-07 -0.0065447885 0 4885300 -0.0065447893 -0.0065447893 1.7442768e-07 9.7764563e-07 1.8376334e-07 -6.3812593e-07 -0.0065447893 0 4885400 -0.00654479 -0.00654479 1.7241895e-07 9.6740076e-07 1.8181967e-07 -6.3196359e-07 -0.00654479 0 4885500 -0.0065447907 -0.0065447907 1.7045295e-07 9.573593e-07 1.7991495e-07 -6.2591539e-07 -0.0065447907 0 4885600 -0.0065447914 -0.0065447914 1.6852855e-07 9.4751582e-07 1.7804812e-07 -6.199783e-07 -0.0065447914 0 4885700 -0.006544792 -0.006544792 1.6664461e-07 9.3786503e-07 1.7621819e-07 -6.1414939e-07 -0.006544792 0 4885800 -0.0065447927 -0.0065447927 1.6480005e-07 9.2840182e-07 1.7442417e-07 -6.0842583e-07 -0.0065447927 0 4885900 -0.0065447934 -0.0065447934 1.6299383e-07 9.1912125e-07 1.7266512e-07 -6.0280488e-07 -0.0065447934 0 4886000 -0.0065447941 -0.0065447941 1.6122493e-07 9.1001851e-07 1.7094013e-07 -5.9728386e-07 -0.0065447941 0 4886100 -0.0065447948 -0.0065447948 1.5949235e-07 9.0108893e-07 1.6924831e-07 -5.9186018e-07 -0.0065447948 0 4886200 -0.0065447954 -0.0065447954 1.5779514e-07 8.9232802e-07 1.6758879e-07 -5.865314e-07 -0.0065447954 0 4886300 -0.0065447961 -0.0065447961 1.5613235e-07 8.8373138e-07 1.6596073e-07 -5.8129507e-07 -0.0065447961 0 4886400 -0.0065447967 -0.0065447967 1.5450309e-07 8.7529478e-07 1.6436332e-07 -5.7614884e-07 -0.0065447967 0 4886500 -0.0065447974 -0.0065447974 1.5290647e-07 8.6701411e-07 1.6279579e-07 -5.7109047e-07 -0.0065447974 0 4886600 -0.0065447981 -0.0065447981 1.5134166e-07 8.5888537e-07 1.6125735e-07 -5.6611773e-07 -0.0065447981 0 4886683 -0.0065447986 -0.0065447986 1.5006641e-07 8.5225112e-07 1.60002e-07 -5.6205389e-07 -0.0065447986 0 Loop time of 46.5884 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654469139038 -0.00654479858006 -0.0065447985865 Force two-norm initial, final = 1.27795e-05 2.53654e-06 Force max component initial, final = 1.15126e-05 5.36861e-07 Final line search alpha, max atom move = 1 5.36861e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.753 | 41.753 | 41.753 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2265 | 1.2265 | 1.2265 | 0.0 | 2.63 Output | 0.024205 | 0.024205 | 0.024205 | 0.0 | 0.05 Modify | 0.053574 | 0.053574 | 0.053574 | 0.0 | 0.11 Other | | 3.531 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4886683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4886683 -0.0065448504 -0.0065448504 -8.8784328e-05 -0.00072459764 -0.00024475421 0.00070299886 -0.0065448504 0 4886700 -0.0065448506 -0.0065448506 -7.0652966e-06 -0.00019814692 -2.5724031e-05 0.00020267506 -0.0065448506 0 4886800 -0.0065448514 -0.0065448514 3.2443397e-07 1.3460874e-06 4.9249584e-07 -8.6528131e-07 -0.0065448514 0 4886900 -0.0065448521 -0.0065448521 3.1781605e-07 1.5896344e-06 2.9587805e-07 -9.3206424e-07 -0.0065448521 0 4887000 -0.0065448528 -0.0065448528 3.1144665e-07 1.5604913e-06 2.896772e-07 -9.1582855e-07 -0.0065448528 0 4887100 -0.0065448536 -0.0065448536 3.0525366e-07 1.5315534e-06 2.8427289e-07 -9.0006534e-07 -0.0065448536 0 4887200 -0.0065448543 -0.0065448543 2.9923244e-07 1.5034483e-06 2.790237e-07 -8.847747e-07 -0.0065448543 0 4887300 -0.006544855 -0.006544855 2.9337805e-07 1.4761501e-06 2.7392293e-07 -8.6993885e-07 -0.006544855 0 4887400 -0.0065448557 -0.0065448557 2.8768571e-07 1.4496321e-06 2.6896586e-07 -8.5554087e-07 -0.0065448557 0 4887500 -0.0065448564 -0.0065448564 2.8215074e-07 1.4238688e-06 2.6414794e-07 -8.4156453e-07 -0.0065448564 0 4887600 -0.0065448571 -0.0065448571 2.7676857e-07 1.3988353e-06 2.5946475e-07 -8.2799431e-07 -0.0065448571 0 4887700 -0.0065448578 -0.0065448578 2.7153475e-07 1.3745076e-06 2.5491204e-07 -8.1481538e-07 -0.0065448578 0 4887800 -0.0065448585 -0.0065448585 2.6644497e-07 1.3508627e-06 2.5048568e-07 -8.0201349e-07 -0.0065448585 0 4887900 -0.0065448592 -0.0065448592 2.6149501e-07 1.3278783e-06 2.4618168e-07 -7.8957499e-07 -0.0065448592 0 4888000 -0.0065448599 -0.0065448599 2.5668076e-07 1.3055329e-06 2.4199619e-07 -7.7748684e-07 -0.0065448599 0 4888100 -0.0065448605 -0.0065448605 2.5199826e-07 1.2838058e-06 2.3792546e-07 -7.6573651e-07 -0.0065448605 0 4888200 -0.0065448612 -0.0065448612 2.474436e-07 1.2626769e-06 2.3396589e-07 -7.5431199e-07 -0.0065448612 0 4888300 -0.0065448618 -0.0065448618 2.4301302e-07 1.2421269e-06 2.3011399e-07 -7.432018e-07 -0.0065448618 0 4888400 -0.0065448625 -0.0065448625 2.3870286e-07 1.2221371e-06 2.2636636e-07 -7.3239486e-07 -0.0065448625 0 4888500 -0.0065448631 -0.0065448631 2.3450955e-07 1.2026895e-06 2.2271975e-07 -7.2188059e-07 -0.0065448631 0 4888600 -0.0065448638 -0.0065448638 2.3042962e-07 1.1837667e-06 2.19171e-07 -7.1164885e-07 -0.0065448638 0 4888700 -0.0065448644 -0.0065448644 2.2645972e-07 1.1653519e-06 2.1571705e-07 -7.0168983e-07 -0.0065448644 0 4888800 -0.006544865 -0.006544865 2.2259657e-07 1.147429e-06 2.1235495e-07 -6.919942e-07 -0.006544865 0 4888900 -0.0065448657 -0.0065448657 2.1883699e-07 1.1299821e-06 2.0908182e-07 -6.8255295e-07 -0.0065448657 0 4889000 -0.0065448663 -0.0065448663 2.1517792e-07 1.1129963e-06 2.0589491e-07 -6.7335743e-07 -0.0065448663 0 4889100 -0.0065448669 -0.0065448669 2.1161637e-07 1.0964569e-06 2.0279154e-07 -6.6439934e-07 -0.0065448669 0 4889200 -0.0065448675 -0.0065448675 2.081494e-07 1.0803498e-06 1.9976912e-07 -6.5567071e-07 -0.0065448675 0 4889300 -0.0065448681 -0.0065448681 2.0477423e-07 1.0646614e-06 1.9682516e-07 -6.4716386e-07 -0.0065448681 0 4889400 -0.0065448687 -0.0065448687 2.0148812e-07 1.0493785e-06 1.9395722e-07 -6.3887141e-07 -0.0065448687 0 4889500 -0.0065448693 -0.0065448693 1.9828839e-07 1.0344885e-06 1.9116297e-07 -6.3078629e-07 -0.0065448693 0 4889600 -0.0065448699 -0.0065448699 1.951725e-07 1.019979e-06 1.8844015e-07 -6.2290167e-07 -0.0065448699 0 4889700 -0.0065448705 -0.0065448705 1.9213793e-07 1.0058382e-06 1.8578655e-07 -6.1521098e-07 -0.0065448705 0 4889800 -0.0065448711 -0.0065448711 1.8918227e-07 9.9205464e-07 1.8320008e-07 -6.0770791e-07 -0.0065448711 0 4889900 -0.0065448716 -0.0065448716 1.8630317e-07 9.7861724e-07 1.8067867e-07 -6.003864e-07 -0.0065448716 0 4890000 -0.0065448722 -0.0065448722 1.8349835e-07 9.655153e-07 1.7822034e-07 -5.9324059e-07 -0.0065448722 0 4890100 -0.0065448728 -0.0065448728 1.8076561e-07 9.5273847e-07 1.7582318e-07 -5.8626484e-07 -0.0065448728 0 4890200 -0.0065448733 -0.0065448733 1.781028e-07 9.402768e-07 1.7348534e-07 -5.7945375e-07 -0.0065448733 0 4890300 -0.0065448739 -0.0065448739 1.7550783e-07 9.2812059e-07 1.7120501e-07 -5.7280211e-07 -0.0065448739 0 4890400 -0.0065448745 -0.0065448745 1.7297871e-07 9.1626056e-07 1.6898045e-07 -5.6630487e-07 -0.0065448745 0 4890500 -0.006544875 -0.006544875 1.7051348e-07 9.0468764e-07 1.6680999e-07 -5.5995719e-07 -0.006544875 0 4890600 -0.0065448756 -0.0065448756 1.6811027e-07 8.9339316e-07 1.6469203e-07 -5.537544e-07 -0.0065448756 0 4890700 -0.0065448761 -0.0065448761 1.6576721e-07 8.8236866e-07 1.6262496e-07 -5.4769199e-07 -0.0065448761 0 4890800 -0.0065448767 -0.0065448767 1.6348254e-07 8.71606e-07 1.6060727e-07 -5.4176565e-07 -0.0065448767 0 4890900 -0.0065448772 -0.0065448772 1.6125454e-07 8.6109732e-07 1.5863749e-07 -5.3597118e-07 -0.0065448772 0 4891000 -0.0065448778 -0.0065448778 1.5908154e-07 8.5083498e-07 1.567142e-07 -5.3030457e-07 -0.0065448778 0 4891100 -0.0065448783 -0.0065448783 1.5696192e-07 8.4081164e-07 1.5483603e-07 -5.2476192e-07 -0.0065448783 0 4891200 -0.0065448788 -0.0065448788 1.5489411e-07 8.3102016e-07 1.5300162e-07 -5.1933947e-07 -0.0065448788 0 4891300 -0.0065448793 -0.0065448793 1.528766e-07 8.2145369e-07 1.5120971e-07 -5.1403362e-07 -0.0065448793 0 4891400 -0.0065448799 -0.0065448799 1.509079e-07 8.1210553e-07 1.4945903e-07 -5.0884086e-07 -0.0065448799 0 4891500 -0.0065448804 -0.0065448804 1.4898661e-07 8.0296926e-07 1.4774839e-07 -5.0375782e-07 -0.0065448804 0 4891600 -0.0065448809 -0.0065448809 1.4711132e-07 7.9403866e-07 1.4607661e-07 -4.987813e-07 -0.0065448809 0 4891700 -0.0065448814 -0.0065448814 1.4528071e-07 7.8530768e-07 1.4444256e-07 -4.939081e-07 -0.0065448814 0 4891800 -0.0065448819 -0.0065448819 1.4349348e-07 7.7677052e-07 1.4284513e-07 -4.8913521e-07 -0.0065448819 0 4891900 -0.0065448825 -0.0065448825 1.4174836e-07 7.6842151e-07 1.4128329e-07 -4.8445973e-07 -0.0065448825 0 4892000 -0.006544883 -0.006544883 1.4004414e-07 7.6025522e-07 1.3975599e-07 -4.798788e-07 -0.006544883 0 4892100 -0.0065448835 -0.0065448835 1.3837963e-07 7.5226636e-07 1.3826224e-07 -4.7538971e-07 -0.0065448835 0 4892200 -0.006544884 -0.006544884 1.367537e-07 7.4444982e-07 1.3680109e-07 -4.7098981e-07 -0.006544884 0 4892300 -0.0065448845 -0.0065448845 1.3516523e-07 7.3680068e-07 1.3537159e-07 -4.6667659e-07 -0.0065448845 0 4892400 -0.006544885 -0.006544885 1.3361314e-07 7.2931411e-07 1.3397286e-07 -4.6244756e-07 -0.006544885 0 4892500 -0.0065448854 -0.0065448854 1.320964e-07 7.2198552e-07 1.32604e-07 -4.5830033e-07 -0.0065448854 0 4892600 -0.0065448859 -0.0065448859 1.30614e-07 7.1481042e-07 1.3126419e-07 -4.5423262e-07 -0.0065448859 0 4892700 -0.0065448864 -0.0065448864 1.2916496e-07 7.0778448e-07 1.2995261e-07 -4.5024221e-07 -0.0065448864 0 4892800 -0.0065448869 -0.0065448869 1.2774832e-07 7.0090348e-07 1.2866844e-07 -4.4632695e-07 -0.0065448869 0 4892900 -0.0065448874 -0.0065448874 1.2636319e-07 6.9416338e-07 1.2741095e-07 -4.4248477e-07 -0.0065448874 0 4893000 -0.0065448879 -0.0065448879 1.2500864e-07 6.8756022e-07 1.2617936e-07 -4.3871365e-07 -0.0065448879 0 4893100 -0.0065448883 -0.0065448883 1.2368384e-07 6.8109019e-07 1.2497297e-07 -4.3501164e-07 -0.0065448883 0 4893200 -0.0065448888 -0.0065448888 1.2238794e-07 6.7474963e-07 1.2379108e-07 -4.3137689e-07 -0.0065448888 0 4893300 -0.0065448893 -0.0065448893 1.2112014e-07 6.6853494e-07 1.2263302e-07 -4.2780755e-07 -0.0065448893 0 4893400 -0.0065448897 -0.0065448897 1.1987963e-07 6.6244266e-07 1.2149813e-07 -4.2430189e-07 -0.0065448897 0 4893500 -0.0065448902 -0.0065448902 1.1866568e-07 6.5646946e-07 1.2038576e-07 -4.2085818e-07 -0.0065448902 0 4893600 -0.0065448907 -0.0065448907 1.1747753e-07 6.5061206e-07 1.1929532e-07 -4.1747479e-07 -0.0065448907 0 4893700 -0.0065448911 -0.0065448911 1.1631448e-07 6.4486737e-07 1.182262e-07 -4.1415013e-07 -0.0065448911 0 4893800 -0.0065448916 -0.0065448916 1.1517582e-07 6.3923227e-07 1.1717783e-07 -4.1088264e-07 -0.0065448916 0 4893900 -0.006544892 -0.006544892 1.1406089e-07 6.3370386e-07 1.1614964e-07 -4.0767084e-07 -0.006544892 0 4894000 -0.0065448925 -0.0065448925 1.1296904e-07 6.2827929e-07 1.1514111e-07 -4.0451328e-07 -0.0065448925 0 4894100 -0.0065448929 -0.0065448929 1.1189962e-07 6.2295574e-07 1.1415169e-07 -4.0140856e-07 -0.0065448929 0 4894200 -0.0065448934 -0.0065448934 1.1085204e-07 6.1773056e-07 1.1318089e-07 -3.9835531e-07 -0.0065448934 0 4894300 -0.0065448938 -0.0065448938 1.098257e-07 6.1260115e-07 1.122282e-07 -3.9535223e-07 -0.0065448938 0 4894400 -0.0065448943 -0.0065448943 1.0882002e-07 6.0756497e-07 1.1129315e-07 -3.9239805e-07 -0.0065448943 0 4894500 -0.0065448947 -0.0065448947 1.0783444e-07 6.0261957e-07 1.1037528e-07 -3.8949152e-07 -0.0065448947 0 4894600 -0.0065448952 -0.0065448952 1.0686843e-07 5.9776262e-07 1.0947414e-07 -3.8663146e-07 -0.0065448952 0 4894700 -0.0065448956 -0.0065448956 1.0592146e-07 5.9299179e-07 1.0858929e-07 -3.838167e-07 -0.0065448956 0 4894800 -0.006544896 -0.006544896 1.0499301e-07 5.8830484e-07 1.077203e-07 -3.8104611e-07 -0.006544896 0 4894900 -0.0065448965 -0.0065448965 1.0408259e-07 5.8369964e-07 1.0686677e-07 -3.7831862e-07 -0.0065448965 0 4895000 -0.0065448969 -0.0065448969 1.0318973e-07 5.7917407e-07 1.060283e-07 -3.7563317e-07 -0.0065448969 0 4895100 -0.0065448973 -0.0065448973 1.0231397e-07 5.7472614e-07 1.0520451e-07 -3.7298875e-07 -0.0065448973 0 4895200 -0.0065448977 -0.0065448977 1.0145485e-07 5.7035385e-07 1.0439502e-07 -3.7038433e-07 -0.0065448977 0 4895300 -0.0065448981 -0.0065448981 1.0061192e-07 5.6605527e-07 1.0359945e-07 -3.6781897e-07 -0.0065448981 0 4895400 -0.0065448986 -0.0065448986 9.9784775e-08 5.6182859e-07 1.0281748e-07 -3.6529175e-07 -0.0065448986 0 4895500 -0.006544899 -0.006544899 9.8973006e-08 5.57672e-07 1.0204876e-07 -3.6280174e-07 -0.006544899 0 4895600 -0.0065448994 -0.0065448994 9.8176205e-08 5.5358375e-07 1.0129294e-07 -3.6034807e-07 -0.0065448994 0 4895700 -0.0065448998 -0.0065448998 9.7393983e-08 5.4956214e-07 1.0054972e-07 -3.5792991e-07 -0.0065448998 0 4895800 -0.0065449002 -0.0065449002 9.6625978e-08 5.4560553e-07 9.9818774e-08 -3.5554637e-07 -0.0065449002 0 4895900 -0.0065449006 -0.0065449006 9.5871804e-08 5.4171234e-07 9.9099803e-08 -3.5319673e-07 -0.0065449006 0 4896000 -0.006544901 -0.006544901 9.5131127e-08 5.3788102e-07 9.8392517e-08 -3.5088015e-07 -0.006544901 0 4896100 -0.0065449014 -0.0065449014 9.4403596e-08 5.3411006e-07 9.7696628e-08 -3.485959e-07 -0.0065449014 0 4896200 -0.0065449018 -0.0065449018 9.368888e-08 5.3039803e-07 9.7011858e-08 -3.4634325e-07 -0.0065449018 0 4896300 -0.0065449022 -0.0065449022 9.2986654e-08 5.2674347e-07 9.633794e-08 -3.4412145e-07 -0.0065449022 0 4896400 -0.0065449026 -0.0065449026 9.2296595e-08 5.2314505e-07 9.5674597e-08 -3.4192986e-07 -0.0065449026 0 4896500 -0.006544903 -0.006544903 9.1618424e-08 5.1960142e-07 9.5021619e-08 -3.3976777e-07 -0.006544903 0 4896600 -0.0065449034 -0.0065449034 9.0951816e-08 5.1611127e-07 9.4378711e-08 -3.3763453e-07 -0.0065449034 0 4896683 -0.0065449038 -0.0065449038 9.040712e-08 5.1325418e-07 9.3852594e-08 -3.3588542e-07 -0.0065449038 0 Loop time of 44.291 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654485041428 -0.00654490376187 -0.00654490376579 Force two-norm initial, final = 3.90112e-06 1.98011e-06 Force max component initial, final = 1.91692e-06 4.03853e-07 Final line search alpha, max atom move = 1 4.03853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.925 | 39.925 | 39.925 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87846 | 0.87846 | 0.87846 | 0.0 | 1.98 Output | 0.0045643 | 0.0045643 | 0.0045643 | 0.0 | 0.01 Modify | 0.031606 | 0.031606 | 0.031606 | 0.0 | 0.07 Other | | 3.451 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4896683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4896683 -0.0065451134 -0.0065451134 -0.00029160688 0.00036353697 0.00013147686 -0.0013698345 -0.0065451134 0 4896700 -0.0065451135 -0.0065451135 -2.5858545e-05 0.00015849914 7.7972621e-05 -0.0003140474 -0.0065451135 0 4896800 -0.0065451139 -0.0065451139 -1.0621863e-07 -1.1401787e-07 -9.919137e-08 -1.0544667e-07 -0.0065451139 0 4896900 -0.0065451143 -0.0065451143 -1.010628e-07 -2.5484948e-07 -5.7005177e-08 8.666242e-09 -0.0065451143 0 4897000 -0.0065451147 -0.0065451147 -9.6326291e-08 -2.3785372e-07 -5.3268608e-08 2.1434603e-09 -0.0065451147 0 4897100 -0.006545115 -0.006545115 -9.1752498e-08 -2.2114916e-07 -4.9899032e-08 -4.2092988e-09 -0.006545115 0 4897200 -0.0065451154 -0.0065451154 -8.7335585e-08 -2.0500897e-07 -4.6644733e-08 -1.0353053e-08 -0.0065451154 0 4897300 -0.0065451157 -0.0065451157 -8.3069903e-08 -1.8941508e-07 -4.3501032e-08 -1.6293595e-08 -0.0065451157 0 4897400 -0.0065451161 -0.0065451161 -7.895001e-08 -1.7434932e-07 -4.0464147e-08 -2.2036564e-08 -0.0065451161 0 4897500 -0.0065451164 -0.0065451164 -7.4970665e-08 -1.5979408e-07 -3.7530422e-08 -2.7587495e-08 -0.0065451164 0 4897600 -0.0065451168 -0.0065451168 -7.1126864e-08 -1.4573241e-07 -3.4696345e-08 -3.295184e-08 -0.0065451168 0 4897700 -0.0065451171 -0.0065451171 -6.7413761e-08 -1.3214786e-07 -3.1958524e-08 -3.81349e-08 -0.0065451171 0 4897800 -0.0065451175 -0.0065451175 -6.3826728e-08 -1.1902461e-07 -2.9313682e-08 -4.3141892e-08 -0.0065451175 0 4897900 -0.0065451178 -0.0065451178 -6.0361298e-08 -1.0634734e-07 -2.6758662e-08 -4.7977897e-08 -0.0065451178 0 4898000 -0.0065451181 -0.0065451181 -5.7013175e-08 -9.4101238e-08 -2.429043e-08 -5.2647855e-08 -0.0065451181 0 4898100 -0.0065451185 -0.0065451185 -5.3778239e-08 -8.2272013e-08 -2.1906038e-08 -5.7156666e-08 -0.0065451185 0 4898200 -0.0065451188 -0.0065451188 -5.0652516e-08 -7.0845845e-08 -1.9602675e-08 -6.1509029e-08 -0.0065451188 0 4898300 -0.0065451191 -0.0065451191 -4.7632187e-08 -5.980939e-08 -1.7377584e-08 -6.5709587e-08 -0.0065451191 0 4898400 -0.0065451194 -0.0065451194 -4.4713575e-08 -4.9149726e-08 -1.5228134e-08 -6.9762865e-08 -0.0065451194 0 4898500 -0.0065451198 -0.0065451198 -4.1893139e-08 -3.8854403e-08 -1.3151794e-08 -7.3673218e-08 -0.0065451198 0 4898600 -0.0065451201 -0.0065451201 -3.9167469e-08 -2.8911362e-08 -1.1146096e-08 -7.7444948e-08 -0.0065451201 0 4898700 -0.0065451204 -0.0065451204 -3.65333e-08 -1.9308977e-08 -9.208674e-09 -8.1082249e-08 -0.0065451204 0 4898800 -0.0065451207 -0.0065451207 -3.3987465e-08 -1.0035993e-08 -7.3372504e-09 -8.4589151e-08 -0.0065451207 0 4898900 -0.006545121 -0.006545121 -3.1526921e-08 -1.0815335e-09 -5.5295945e-09 -8.7969634e-08 -0.006545121 0 4899000 -0.0065451214 -0.0065451214 -2.914875e-08 7.5649001e-09 -3.7835996e-09 -9.1227551e-08 -0.0065451214 0 4899100 -0.0065451217 -0.0065451217 -2.6850119e-08 1.5913474e-08 -2.0971984e-09 -9.4366631e-08 -0.0065451217 0 4899200 -0.006545122 -0.006545122 -2.4628319e-08 2.3973983e-08 -4.6839761e-10 -9.7390543e-08 -0.006545122 0 4899300 -0.0065451223 -0.0065451223 -2.2480722e-08 3.1755932e-08 1.1047051e-09 -1.003028e-07 -0.0065451223 0 4899400 -0.0065451226 -0.0065451226 -2.0404813e-08 3.9268472e-08 2.6239699e-09 -1.0310688e-07 -0.0065451226 0 4899500 -0.0065451229 -0.0065451229 -1.8398166e-08 4.6520463e-08 4.0911664e-09 -1.0580613e-07 -0.0065451229 0 4899600 -0.0065451232 -0.0065451232 -1.6458417e-08 5.352047e-08 5.5080484e-09 -1.0840377e-07 -0.0065451232 0 4899700 -0.0065451235 -0.0065451235 -1.458333e-08 6.0276766e-08 6.8762635e-09 -1.1090302e-07 -0.0065451235 0 4899800 -0.0065451238 -0.0065451238 -1.2770706e-08 6.6797353e-08 8.1974241e-09 -1.133069e-07 -0.0065451238 0 4899900 -0.0065451241 -0.0065451241 -1.1018455e-08 7.3089962e-08 9.4730945e-09 -1.1561842e-07 -0.0065451241 0 4900000 -0.0065451244 -0.0065451244 -9.3245436e-09 7.9162076e-08 1.0704764e-08 -1.1784047e-07 -0.0065451244 0 4900100 -0.0065451247 -0.0065451247 -7.6870285e-09 8.5020898e-08 1.1893887e-08 -1.1997587e-07 -0.0065451247 0 4900200 -0.006545125 -0.006545125 -6.1040176e-09 9.0673422e-08 1.3041863e-08 -1.2202734e-07 -0.006545125 0 4900300 -0.0065451253 -0.0065451253 -4.5736925e-09 9.6126407e-08 1.4150056e-08 -1.2399754e-07 -0.0065451253 0 4900400 -0.0065451256 -0.0065451256 -3.0943145e-09 1.0138637e-07 1.5219743e-08 -1.2588906e-07 -0.0065451256 0 4900500 -0.0065451259 -0.0065451259 -1.6641735e-09 1.0645961e-07 1.6252219e-08 -1.2770435e-07 -0.0065451259 0 4900600 -0.0065451262 -0.0065451262 -2.8163973e-10 1.1135225e-07 1.7248691e-08 -1.2944586e-07 -0.0065451262 0 4900700 -0.0065451265 -0.0065451265 1.0548552e-09 1.1607016e-07 1.8210342e-08 -1.3111594e-07 -0.0065451265 0 4900800 -0.0065451267 -0.0065451267 2.3468321e-09 1.2061907e-07 1.9138307e-08 -1.3271688e-07 -0.0065451267 0 4900900 -0.006545127 -0.006545127 3.5957648e-09 1.2500447e-07 2.0033687e-08 -1.3425086e-07 -0.006545127 0 4901000 -0.0065451273 -0.0065451273 4.8030736e-09 1.2923169e-07 2.0897549e-08 -1.3572002e-07 -0.0065451273 0 4901100 -0.0065451276 -0.0065451276 5.9701081e-09 1.3330588e-07 2.1730917e-08 -1.3712648e-07 -0.0065451276 0 4901200 -0.0065451279 -0.0065451279 7.0982053e-09 1.3723205e-07 2.2534787e-08 -1.3847222e-07 -0.0065451279 0 4901300 -0.0065451281 -0.0065451281 8.1886428e-09 1.4101499e-07 2.3310132e-08 -1.3975919e-07 -0.0065451281 0 4901400 -0.0065451284 -0.0065451284 9.2426274e-09 1.4465934e-07 2.4057844e-08 -1.409893e-07 -0.0065451284 0 4901500 -0.0065451287 -0.0065451287 1.0261368e-08 1.4816962e-07 2.4778853e-08 -1.4216437e-07 -0.0065451287 0 4901600 -0.006545129 -0.006545129 1.124601e-08 1.5155022e-07 2.5474017e-08 -1.432862e-07 -0.006545129 0 4901700 -0.0065451293 -0.0065451293 1.2197662e-08 1.548053e-07 2.6144182e-08 -1.4435649e-07 -0.0065451293 0 4901800 -0.0065451295 -0.0065451295 1.3117385e-08 1.5793895e-07 2.6790129e-08 -1.4537692e-07 -0.0065451295 0 4901900 -0.0065451298 -0.0065451298 1.400623e-08 1.6095512e-07 2.741268e-08 -1.4634911e-07 -0.0065451298 0 4902000 -0.0065451301 -0.0065451301 1.4865188e-08 1.6385762e-07 2.8012566e-08 -1.4727462e-07 -0.0065451301 0 4902100 -0.0065451303 -0.0065451303 1.5695216e-08 1.666501e-07 2.8590522e-08 -1.4815498e-07 -0.0065451303 0 4902200 -0.0065451306 -0.0065451306 1.6497259e-08 1.6933616e-07 2.9147269e-08 -1.4899165e-07 -0.0065451306 0 4902300 -0.0065451309 -0.0065451309 1.7272216e-08 1.7191924e-07 2.9683482e-08 -1.4978607e-07 -0.0065451309 0 4902400 -0.0065451311 -0.0065451311 1.8020954e-08 1.7440264e-07 3.0199825e-08 -1.5053961e-07 -0.0065451311 0 4902500 -0.0065451314 -0.0065451314 1.8744316e-08 1.7678962e-07 3.0696936e-08 -1.5125361e-07 -0.0065451314 0 4902600 -0.0065451317 -0.0065451317 1.9443121e-08 1.790833e-07 3.1175435e-08 -1.5192937e-07 -0.0065451317 0 4902700 -0.0065451319 -0.0065451319 2.0118148e-08 1.8128666e-07 3.1635922e-08 -1.5256813e-07 -0.0065451319 0 4902800 -0.0065451322 -0.0065451322 2.0770169e-08 1.8340266e-07 3.2078984e-08 -1.5317114e-07 -0.0065451322 0 4902900 -0.0065451325 -0.0065451325 2.1399902e-08 1.8543408e-07 3.2505167e-08 -1.5373954e-07 -0.0065451325 0 4903000 -0.0065451327 -0.0065451327 2.2008062e-08 1.8738367e-07 3.291501e-08 -1.5427449e-07 -0.0065451327 0 4903100 -0.006545133 -0.006545133 2.2595341e-08 1.8925407e-07 3.3309051e-08 -1.547771e-07 -0.006545133 0 4903200 -0.0065451332 -0.0065451332 2.3162402e-08 1.9104785e-07 3.3687788e-08 -1.5524843e-07 -0.0065451332 0 4903300 -0.0065451335 -0.0065451335 2.3709884e-08 1.9276745e-07 3.4051712e-08 -1.5568951e-07 -0.0065451335 0 4903400 -0.0065451337 -0.0065451337 2.4238406e-08 1.9441528e-07 3.4401293e-08 -1.5610136e-07 -0.0065451337 0 4903500 -0.006545134 -0.006545134 2.4748576e-08 1.9599366e-07 3.4737007e-08 -1.5648494e-07 -0.006545134 0 4903600 -0.0065451342 -0.0065451342 2.5240971e-08 1.9750482e-07 3.5059279e-08 -1.5684118e-07 -0.0065451342 0 4903700 -0.0065451345 -0.0065451345 2.5716147e-08 1.9895091e-07 3.5368544e-08 -1.5717101e-07 -0.0065451345 0 4903800 -0.0065451347 -0.0065451347 2.6174653e-08 2.0033404e-07 3.5665227e-08 -1.5747531e-07 -0.0065451347 0 4903900 -0.006545135 -0.006545135 2.6617008e-08 2.0165625e-07 3.5949703e-08 -1.5775493e-07 -0.006545135 0 4904000 -0.0065451352 -0.0065451352 2.7043731e-08 2.0291949e-07 3.6222397e-08 -1.5801069e-07 -0.0065451352 0 4904100 -0.0065451355 -0.0065451355 2.7455302e-08 2.0412565e-07 3.6483664e-08 -1.5824341e-07 -0.0065451355 0 4904200 -0.0065451357 -0.0065451357 2.7852195e-08 2.0527657e-07 3.6733859e-08 -1.5845384e-07 -0.0065451357 0 4904300 -0.006545136 -0.006545136 2.8234887e-08 2.0637404e-07 3.6973361e-08 -1.5864274e-07 -0.006545136 0 4904400 -0.0065451362 -0.0065451362 2.8603801e-08 2.0741977e-07 3.7202479e-08 -1.5881084e-07 -0.0065451362 0 4904500 -0.0065451365 -0.0065451365 2.8959385e-08 2.0841543e-07 3.7421576e-08 -1.5895885e-07 -0.0065451365 0 4904600 -0.0065451367 -0.0065451367 2.9302044e-08 2.0936263e-07 3.7630945e-08 -1.5908744e-07 -0.0065451367 0 4904700 -0.006545137 -0.006545137 2.9632188e-08 2.1026292e-07 3.7830911e-08 -1.5919727e-07 -0.006545137 0 4904800 -0.0065451372 -0.0065451372 2.995021e-08 2.1111784e-07 3.8021774e-08 -1.5928899e-07 -0.0065451372 0 4904900 -0.0065451374 -0.0065451374 3.0256475e-08 2.1192881e-07 3.8203809e-08 -1.593632e-07 -0.0065451374 0 4905000 -0.0065451377 -0.0065451377 3.0551359e-08 2.1269728e-07 3.8377307e-08 -1.5942051e-07 -0.0065451377 0 4905100 -0.0065451379 -0.0065451379 3.0835207e-08 2.1342459e-07 3.8542533e-08 -1.594615e-07 -0.0065451379 0 4905200 -0.0065451382 -0.0065451382 3.110837e-08 2.1411209e-07 3.8699759e-08 -1.5948674e-07 -0.0065451382 0 4905300 -0.0065451384 -0.0065451384 3.1371176e-08 2.1476105e-07 3.8849224e-08 -1.5949675e-07 -0.0065451384 0 4905400 -0.0065451386 -0.0065451386 3.1623944e-08 2.1537271e-07 3.8991192e-08 -1.5949207e-07 -0.0065451386 0 4905500 -0.0065451389 -0.0065451389 3.1866986e-08 2.1594826e-07 3.9125889e-08 -1.594732e-07 -0.0065451389 0 4905600 -0.0065451391 -0.0065451391 3.2100606e-08 2.1648891e-07 3.9253558e-08 -1.5944065e-07 -0.0065451391 0 4905700 -0.0065451393 -0.0065451393 3.2325087e-08 2.1699573e-07 3.93744e-08 -1.5939487e-07 -0.0065451393 0 4905800 -0.0065451396 -0.0065451396 3.2540717e-08 2.1746984e-07 3.9488657e-08 -1.5933635e-07 -0.0065451396 0 4905900 -0.0065451398 -0.0065451398 3.2747765e-08 2.179123e-07 3.9596519e-08 -1.5926553e-07 -0.0065451398 0 4906000 -0.00654514 -0.00654514 3.2946501e-08 2.1832413e-07 3.9698202e-08 -1.5918282e-07 -0.00654514 0 4906100 -0.0065451403 -0.0065451403 3.3137178e-08 2.187063e-07 3.9793897e-08 -1.5908867e-07 -0.0065451403 0 4906200 -0.0065451405 -0.0065451405 3.3320041e-08 2.1905979e-07 3.988379e-08 -1.5898346e-07 -0.0065451405 0 4906300 -0.0065451407 -0.0065451407 3.3495325e-08 2.1938552e-07 3.9968064e-08 -1.5886761e-07 -0.0065451407 0 4906400 -0.0065451409 -0.0065451409 3.366328e-08 2.196844e-07 4.0046914e-08 -1.5874147e-07 -0.0065451409 0 4906500 -0.0065451412 -0.0065451412 3.3824108e-08 2.1995728e-07 4.0120495e-08 -1.5860545e-07 -0.0065451412 0 4906600 -0.0065451414 -0.0065451414 3.397805e-08 2.2020502e-07 4.0188981e-08 -1.5845985e-07 -0.0065451414 0 4906683 -0.0065451416 -0.0065451416 3.4100732e-08 2.2039213e-07 4.0242071e-08 -1.58332e-07 -0.0065451416 0 Loop time of 43.817 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654511339364 -0.0065451415719 -0.00654514157414 Force two-norm initial, final = 4.23361e-06 1.49576e-06 Force max component initial, final = 3.62391e-06 2.95432e-07 Final line search alpha, max atom move = 1 2.95432e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.156 | 39.156 | 39.156 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2109 | 1.2109 | 1.2109 | 0.0 | 2.76 Output | 0.0035524 | 0.0035524 | 0.0035524 | 0.0 | 0.01 Modify | 0.072198 | 0.072198 | 0.072198 | 0.0 | 0.16 Other | | 3.374 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4906683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4906683 -0.0065460372 -0.0065460372 -0.0012843588 0.00088300848 -0.00058338847 -0.0041526965 -0.0065460372 0 4906700 -0.006546038 -0.006546038 -0.00011311952 0.00053385444 6.5897355e-06 -0.00087980273 -0.006546038 0 4906800 -0.0065460387 -0.0065460387 -6.2415409e-07 -1.2515323e-06 -1.0212879e-06 4.0035794e-07 -0.0065460387 0 4906900 -0.0065460393 -0.0065460393 -6.0448369e-07 -2.0536806e-06 -4.5799479e-07 6.9822428e-07 -0.0065460393 0 4907000 -0.0065460398 -0.0065460398 -5.8578385e-07 -1.9955985e-06 -4.4254007e-07 6.8078702e-07 -0.0065460398 0 4907100 -0.0065460404 -0.0065460404 -5.6773076e-07 -1.937295e-06 -4.2943162e-07 6.635343e-07 -0.0065460404 0 4907200 -0.0065460409 -0.0065460409 -5.5029978e-07 -1.8807259e-06 -4.167383e-07 6.4656487e-07 -0.0065460409 0 4907300 -0.0065460414 -0.0065460414 -5.3346627e-07 -1.8258428e-06 -4.044406e-07 6.2988464e-07 -0.0065460414 0 4907400 -0.0065460419 -0.0065460419 -5.1720672e-07 -1.7725936e-06 -3.9252502e-07 6.1349844e-07 -0.0065460419 0 4907500 -0.0065460424 -0.0065460424 -5.014987e-07 -1.7209275e-06 -3.8097864e-07 5.9741007e-07 -0.0065460424 0 4907600 -0.0065460428 -0.0065460428 -4.8632078e-07 -1.6707957e-06 -3.69789e-07 5.8162237e-07 -0.0065460428 0 4907700 -0.0065460432 -0.0065460432 -4.7165248e-07 -1.6221507e-06 -3.5894408e-07 5.6613731e-07 -0.0065460432 0 4907800 -0.0065460437 -0.0065460437 -4.5747423e-07 -1.5749464e-06 -3.4843234e-07 5.5095606e-07 -0.0065460437 0 4907900 -0.0065460441 -0.0065460441 -4.4376736e-07 -1.5291385e-06 -3.3824265e-07 5.3607907e-07 -0.0065460441 0 4908000 -0.0065460444 -0.0065460444 -4.3051396e-07 -1.4846838e-06 -3.2836427e-07 5.2150618e-07 -0.0065460444 0 4908100 -0.0065460448 -0.0065460448 -4.1769695e-07 -1.4415405e-06 -3.1878689e-07 5.0723658e-07 -0.0065460448 0 4908200 -0.0065460452 -0.0065460452 -4.0529995e-07 -1.3996683e-06 -3.0950054e-07 4.9326899e-07 -0.0065460452 0 4908300 -0.0065460455 -0.0065460455 -3.9330731e-07 -1.3590279e-06 -3.004956e-07 4.7960162e-07 -0.0065460455 0 4908400 -0.0065460459 -0.0065460459 -3.8170405e-07 -1.3195816e-06 -2.9176285e-07 4.6623227e-07 -0.0065460459 0 4908500 -0.0065460462 -0.0065460462 -3.7047579e-07 -1.2812924e-06 -2.8329334e-07 4.5315834e-07 -0.0065460462 0 4908600 -0.0065460465 -0.0065460465 -3.5960881e-07 -1.2441249e-06 -2.7507848e-07 4.4037693e-07 -0.0065460465 0 4908700 -0.0065460468 -0.0065460468 -3.490899e-07 -1.2080445e-06 -2.6710996e-07 4.2788479e-07 -0.0065460468 0 4908800 -0.0065460471 -0.0065460471 -3.3890647e-07 -1.1730181e-06 -2.5937978e-07 4.1567842e-07 -0.0065460471 0 4908900 -0.0065460474 -0.0065460474 -3.2904639e-07 -1.1390131e-06 -2.5188021e-07 4.0375411e-07 -0.0065460474 0 4909000 -0.0065460477 -0.0065460477 -3.1949805e-07 -1.1059983e-06 -2.446038e-07 3.9210793e-07 -0.0065460477 0 4909100 -0.006546048 -0.006546048 -3.1025033e-07 -1.0739434e-06 -2.3754335e-07 3.8073577e-07 -0.006546048 0 4909200 -0.0065460482 -0.0065460482 -3.0129253e-07 -1.0428191e-06 -2.3069191e-07 3.6963338e-07 -0.0065460482 0 4909300 -0.0065460485 -0.0065460485 -2.9261443e-07 -1.0125968e-06 -2.2404281e-07 3.5879637e-07 -0.0065460485 0 4909400 -0.0065460487 -0.0065460487 -2.8420614e-07 -9.8324912e-07 -2.1758955e-07 3.4822025e-07 -0.0065460487 0 4909500 -0.006546049 -0.006546049 -2.7605825e-07 -9.5474928e-07 -2.113259e-07 3.3790044e-07 -0.006546049 0 4909600 -0.0065460492 -0.0065460492 -2.6816166e-07 -9.2707147e-07 -2.0524582e-07 3.278323e-07 -0.0065460492 0 4909700 -0.0065460495 -0.0065460495 -2.6050767e-07 -9.0019066e-07 -1.9934348e-07 3.1801114e-07 -0.0065460495 0 4909800 -0.0065460497 -0.0065460497 -2.530879e-07 -8.7408261e-07 -1.9361327e-07 3.0843219e-07 -0.0065460497 0 4909900 -0.0065460499 -0.0065460499 -2.4589429e-07 -8.4872383e-07 -1.8804974e-07 2.9909071e-07 -0.0065460499 0 4910000 -0.0065460501 -0.0065460501 -2.389191e-07 -8.2409157e-07 -1.8264765e-07 2.8998191e-07 -0.0065460501 0 4910100 -0.0065460503 -0.0065460503 -2.321549e-07 -8.0016381e-07 -1.7740192e-07 2.8110102e-07 -0.0065460503 0 4910200 -0.0065460506 -0.0065460506 -2.2559452e-07 -7.7691921e-07 -1.7230764e-07 2.7244329e-07 -0.0065460506 0 4910300 -0.0065460508 -0.0065460508 -2.1923109e-07 -7.5433708e-07 -1.6736009e-07 2.640039e-07 -0.0065460508 0 4910400 -0.006546051 -0.006546051 -2.1305797e-07 -7.323974e-07 -1.6255468e-07 2.5577816e-07 -0.006546051 0 4910500 -0.0065460512 -0.0065460512 -2.0706881e-07 -7.1108079e-07 -1.57887e-07 2.4776138e-07 -0.0065460512 0 4910600 -0.0065460514 -0.0065460514 -2.0125745e-07 -6.9036845e-07 -1.5335276e-07 2.3994885e-07 -0.0065460514 0 4910700 -0.0065460515 -0.0065460515 -1.9561799e-07 -6.7024216e-07 -1.4894782e-07 2.32336e-07 -0.0065460515 0 4910800 -0.0065460517 -0.0065460517 -1.9014476e-07 -6.5068431e-07 -1.446682e-07 2.2491825e-07 -0.0065460517 0 4910900 -0.0065460519 -0.0065460519 -1.8483226e-07 -6.3167781e-07 -1.4051002e-07 2.1769106e-07 -0.0065460519 0 4911000 -0.0065460521 -0.0065460521 -1.7967523e-07 -6.1320612e-07 -1.3646956e-07 2.1064999e-07 -0.0065460521 0 4911100 -0.0065460523 -0.0065460523 -1.7466858e-07 -5.9525318e-07 -1.3254318e-07 2.0379063e-07 -0.0065460523 0 4911200 -0.0065460525 -0.0065460525 -1.698074e-07 -5.7780348e-07 -1.2872741e-07 1.9710867e-07 -0.0065460525 0 4911300 -0.0065460526 -0.0065460526 -1.65087e-07 -5.6084196e-07 -1.2501886e-07 1.9059981e-07 -0.0065460526 0 4911400 -0.0065460528 -0.0065460528 -1.605028e-07 -5.4435405e-07 -1.2141425e-07 1.8425989e-07 -0.0065460528 0 4911500 -0.006546053 -0.006546053 -1.5605042e-07 -5.2832562e-07 -1.1791041e-07 1.7808475e-07 -0.006546053 0 4911600 -0.0065460531 -0.0065460531 -1.5172565e-07 -5.1274299e-07 -1.1450431e-07 1.7207034e-07 -0.0065460531 0 4911700 -0.0065460533 -0.0065460533 -1.4752439e-07 -4.975929e-07 -1.1119296e-07 1.662127e-07 -0.0065460533 0 4911800 -0.0065460535 -0.0065460535 -1.434427e-07 -4.828625e-07 -1.0797351e-07 1.6050791e-07 -0.0065460535 0 4911900 -0.0065460536 -0.0065460536 -1.3947679e-07 -4.6853933e-07 -1.0484318e-07 1.5495213e-07 -0.0065460536 0 4912000 -0.0065460538 -0.0065460538 -1.35623e-07 -4.5461133e-07 -1.017993e-07 1.4954162e-07 -0.0065460538 0 4912100 -0.0065460539 -0.0065460539 -1.3187781e-07 -4.4106684e-07 -9.8839263e-08 1.4427267e-07 -0.0065460539 0 4912200 -0.0065460541 -0.0065460541 -1.2823777e-07 -4.2789449e-07 -9.5960545e-08 1.3914173e-07 -0.0065460541 0 4912300 -0.0065460542 -0.0065460542 -1.2469962e-07 -4.1508334e-07 -9.3160737e-08 1.3414521e-07 -0.0065460542 0 4912400 -0.0065460544 -0.0065460544 -1.2126016e-07 -4.0262272e-07 -9.0437469e-08 1.2927971e-07 -0.0065460544 0 4912500 -0.0065460545 -0.0065460545 -1.1791634e-07 -3.9050237e-07 -8.778847e-08 1.2454182e-07 -0.0065460545 0 4912600 -0.0065460547 -0.0065460547 -1.1466517e-07 -3.7871225e-07 -8.5211511e-08 1.1992826e-07 -0.0065460547 0 4912700 -0.0065460548 -0.0065460548 -1.1150381e-07 -3.6724272e-07 -8.2704487e-08 1.1543579e-07 -0.0065460548 0 4912800 -0.006546055 -0.006546055 -1.0842947e-07 -3.5608436e-07 -8.0265309e-08 1.1106126e-07 -0.006546055 0 4912900 -0.0065460551 -0.0065460551 -1.054395e-07 -3.4522811e-07 -7.7891976e-08 1.068016e-07 -0.0065460551 0 4913000 -0.0065460553 -0.0065460553 -1.025313e-07 -3.3466515e-07 -7.5582561e-08 1.026538e-07 -0.0065460553 0 4913100 -0.0065460554 -0.0065460554 -9.9702389e-08 -3.2438691e-07 -7.3335162e-08 9.8614906e-08 -0.0065460554 0 4913200 -0.0065460556 -0.0065460556 -9.6950354e-08 -3.1438516e-07 -7.1147985e-08 9.4682084e-08 -0.0065460556 0 4913300 -0.0065460557 -0.0065460557 -9.4272847e-08 -3.0465181e-07 -6.9019244e-08 9.0852516e-08 -0.0065460557 0 4913400 -0.0065460558 -0.0065460558 -9.166764e-08 -2.9517914e-07 -6.694725e-08 8.7123472e-08 -0.0065460558 0 4913500 -0.006546056 -0.006546056 -8.9132528e-08 -2.8595957e-07 -6.493033e-08 8.3492315e-08 -0.006546056 0 4913600 -0.0065460561 -0.0065460561 -8.6665433e-08 -2.7698581e-07 -6.2966915e-08 7.9956425e-08 -0.0065460561 0 4913700 -0.0065460562 -0.0065460562 -8.4264297e-08 -2.6825076e-07 -6.1055425e-08 7.6513293e-08 -0.0065460562 0 4913800 -0.0065460564 -0.0065460564 -8.1927162e-08 -2.5974756e-07 -5.9194361e-08 7.3160436e-08 -0.0065460564 0 4913900 -0.0065460565 -0.0065460565 -7.9652114e-08 -2.5146954e-07 -5.7382269e-08 6.9895466e-08 -0.0065460565 0 4914000 -0.0065460566 -0.0065460566 -7.743732e-08 -2.4341024e-07 -5.5617745e-08 6.671603e-08 -0.0065460566 0 4914100 -0.0065460568 -0.0065460568 -7.5280983e-08 -2.355634e-07 -5.3899408e-08 6.3619859e-08 -0.0065460568 0 4914200 -0.0065460569 -0.0065460569 -7.3181393e-08 -2.2792296e-07 -5.2225938e-08 6.0604716e-08 -0.0065460569 0 4914300 -0.006546057 -0.006546057 -7.1136867e-08 -2.2048301e-07 -5.0596052e-08 5.7668462e-08 -0.006546057 0 4914400 -0.0065460571 -0.0065460571 -6.9145807e-08 -2.1323787e-07 -4.9008507e-08 5.4808953e-08 -0.0065460571 0 4914500 -0.0065460573 -0.0065460573 -6.7206638e-08 -2.0618198e-07 -4.7462095e-08 5.2024165e-08 -0.0065460573 0 4914600 -0.0065460574 -0.0065460574 -6.5317845e-08 -1.9931e-07 -4.595564e-08 4.93121e-08 -0.0065460574 0 4914700 -0.0065460575 -0.0065460575 -6.3477969e-08 -1.9261669e-07 -4.4488017e-08 4.6670798e-08 -0.0065460575 0 4914800 -0.0065460576 -0.0065460576 -6.1685585e-08 -1.8609701e-07 -4.3058121e-08 4.409838e-08 -0.0065460576 0 4914900 -0.0065460578 -0.0065460578 -5.9939326e-08 -1.7974607e-07 -4.1664884e-08 4.1592975e-08 -0.0065460578 0 4915000 -0.0065460579 -0.0065460579 -5.823787e-08 -1.7355914e-07 -4.0307285e-08 3.9152811e-08 -0.0065460579 0 4915100 -0.006546058 -0.006546058 -5.6579919e-08 -1.6753159e-07 -3.8984313e-08 3.6776143e-08 -0.006546058 0 4915200 -0.0065460581 -0.0065460581 -5.4964226e-08 -1.6165895e-07 -3.769499e-08 3.4461263e-08 -0.0065460581 0 4915300 -0.0065460582 -0.0065460582 -5.3389587e-08 -1.559369e-07 -3.6438385e-08 3.2206524e-08 -0.0065460582 0 4915400 -0.0065460584 -0.0065460584 -5.1854833e-08 -1.5036123e-07 -3.5213592e-08 3.0010319e-08 -0.0065460584 0 4915500 -0.0065460585 -0.0065460585 -5.0358824e-08 -1.4492785e-07 -3.4019703e-08 2.787108e-08 -0.0065460585 0 4915600 -0.0065460586 -0.0065460586 -4.8900482e-08 -1.3963283e-07 -3.2855877e-08 2.5787265e-08 -0.0065460586 0 4915700 -0.0065460587 -0.0065460587 -4.7478713e-08 -1.344723e-07 -3.1721271e-08 2.375743e-08 -0.0065460587 0 4915800 -0.0065460588 -0.0065460588 -4.6092514e-08 -1.2944257e-07 -3.061508e-08 2.1780111e-08 -0.0065460588 0 4915900 -0.0065460589 -0.0065460589 -4.474088e-08 -1.2454002e-07 -2.9536534e-08 1.9853911e-08 -0.0065460589 0 4916000 -0.0065460591 -0.0065460591 -4.3422828e-08 -1.1976111e-07 -2.8484841e-08 1.7977464e-08 -0.0065460591 0 4916100 -0.0065460592 -0.0065460592 -4.2137439e-08 -1.1510247e-07 -2.7459291e-08 1.6149441e-08 -0.0065460592 0 4916200 -0.0065460593 -0.0065460593 -4.0883791e-08 -1.1056079e-07 -2.6459154e-08 1.4368574e-08 -0.0065460593 0 4916300 -0.0065460594 -0.0065460594 -3.9661009e-08 -1.0613287e-07 -2.5483747e-08 1.2633593e-08 -0.0065460594 0 4916400 -0.0065460595 -0.0065460595 -3.8468245e-08 -1.0181561e-07 -2.4532385e-08 1.094326e-08 -0.0065460595 0 4916500 -0.0065460596 -0.0065460596 -3.7304649e-08 -9.7605964e-08 -2.3604411e-08 9.2964296e-09 -0.0065460596 0 4916600 -0.0065460597 -0.0065460597 -3.6169441e-08 -9.3501029e-08 -2.2699208e-08 7.6919151e-09 -0.0065460597 0 4916683 -0.0065460598 -0.0065460598 -3.5248213e-08 -9.0171417e-08 -2.1964728e-08 6.3915051e-09 -0.0065460598 0 Loop time of 43.8586 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654603715164 -0.00654605982456 -0.00654605982567 Force two-norm initial, final = 1.16207e-05 1.0525e-06 Force max component initial, final = 1.09858e-05 2.17963e-07 Final line search alpha, max atom move = 1 2.17963e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0891 | 1.0891 | 1.0891 | 0.0 | 2.48 Output | 0.0035193 | 0.0035193 | 0.0035193 | 0.0 | 0.01 Modify | 0.072174 | 0.072174 | 0.072174 | 0.0 | 0.16 Other | | 3.344 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4916683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4916683 -0.0065474838 -0.0065474838 -0.002041078 0.0014431685 -0.00092406817 -0.0066423342 -0.0065474838 0 4916700 -0.0065474859 -0.0065474859 -0.00017993146 0.0008633786 9.4973007e-06 -0.0014126703 -0.0065474859 0 4916800 -0.0065474875 -0.0065474875 -1.1387546e-06 -2.1369843e-06 -1.8070061e-06 5.2772662e-07 -0.0065474875 0 4916900 -0.0065474889 -0.0065474889 -1.1043962e-06 -3.4541454e-06 -8.8832014e-07 1.0292769e-06 -0.0065474889 0 4917000 -0.0065474902 -0.0065474902 -1.0716671e-06 -3.3675409e-06 -8.6142958e-07 1.0139691e-06 -0.0065474902 0 4917100 -0.0065474915 -0.0065474915 -1.0401044e-06 -3.2801855e-06 -8.3839064e-07 9.9826301e-07 -0.0065474915 0 4917200 -0.0065474927 -0.0065474927 -1.0096605e-06 -3.1952906e-06 -8.1606027e-07 9.8236946e-07 -0.0065474927 0 4917300 -0.0065474938 -0.0065474938 -9.8028863e-07 -3.1127926e-06 -7.9440568e-07 9.6633235e-07 -0.0065474938 0 4917400 -0.0065474949 -0.0065474949 -9.5194431e-07 -3.0326209e-06 -7.7340402e-07 9.5019197e-07 -0.0065474949 0 4917500 -0.0065474959 -0.0065474959 -9.2458514e-07 -2.9547072e-06 -7.5303336e-07 9.3398512e-07 -0.0065474959 0 4917600 -0.0065474969 -0.0065474969 -8.9817078e-07 -2.8789851e-06 -7.3327258e-07 9.1774539e-07 -0.0065474969 0 4917700 -0.0065474979 -0.0065474979 -8.7266278e-07 -2.8053903e-06 -7.1410134e-07 9.0150333e-07 -0.0065474979 0 4917800 -0.0065474988 -0.0065474988 -8.4802455e-07 -2.7338603e-06 -6.955001e-07 8.8528678e-07 -0.0065474988 0 4917900 -0.0065474996 -0.0065474996 -8.2422118e-07 -2.6643345e-06 -6.7745002e-07 8.6912096e-07 -0.0065474996 0 4918000 -0.0065475004 -0.0065475004 -8.0121941e-07 -2.596754e-06 -6.5993296e-07 8.530287e-07 -0.0065475004 0 4918100 -0.0065475012 -0.0065475012 -7.7898752e-07 -2.5310618e-06 -6.4293146e-07 8.3703064e-07 -0.0065475012 0 4918200 -0.006547502 -0.006547502 -7.5749523e-07 -2.4672024e-06 -6.2642868e-07 8.2114541e-07 -0.006547502 0 4918300 -0.0065475027 -0.0065475027 -7.3671368e-07 -2.4051223e-06 -6.104084e-07 8.0538967e-07 -0.0065475027 0 4918400 -0.0065475034 -0.0065475034 -7.1661528e-07 -2.3447692e-06 -5.9485501e-07 7.8977841e-07 -0.0065475034 0 4918500 -0.006547504 -0.006547504 -6.9717371e-07 -2.2860926e-06 -5.7975341e-07 7.7432494e-07 -0.006547504 0 4918600 -0.0065475047 -0.0065475047 -6.7836382e-07 -2.2290435e-06 -5.650891e-07 7.5904113e-07 -0.0065475047 0 4918700 -0.0065475053 -0.0065475053 -6.6016157e-07 -2.1735741e-06 -5.5084804e-07 7.4393743e-07 -0.0065475053 0 4918800 -0.0065475058 -0.0065475058 -6.42544e-07 -2.1196383e-06 -5.3701672e-07 7.2902305e-07 -0.0065475058 0 4918900 -0.0065475064 -0.0065475064 -6.2548917e-07 -2.0671914e-06 -5.2358213e-07 7.1430599e-07 -0.0065475064 0 4919000 -0.0065475069 -0.0065475069 -6.0897604e-07 -2.0161897e-06 -5.1053164e-07 6.9979323e-07 -0.0065475069 0 4919100 -0.0065475074 -0.0065475074 -5.9298454e-07 -1.9665912e-06 -4.9785314e-07 6.8549068e-07 -0.0065475074 0 4919200 -0.0065475079 -0.0065475079 -5.7749542e-07 -1.9183548e-06 -4.855349e-07 6.7140342e-07 -0.0065475079 0 4919300 -0.0065475084 -0.0065475084 -5.6249029e-07 -1.8714409e-06 -4.735656e-07 6.5753562e-07 -0.0065475084 0 4919400 -0.0065475088 -0.0065475088 -5.479515e-07 -1.8258109e-06 -4.6193431e-07 6.4389071e-07 -0.0065475088 0 4919500 -0.0065475093 -0.0065475093 -5.338622e-07 -1.7814275e-06 -4.506305e-07 6.3047141e-07 -0.0065475093 0 4919600 -0.0065475097 -0.0065475097 -5.2020617e-07 -1.7382544e-06 -4.3964395e-07 6.1727981e-07 -0.0065475097 0 4919700 -0.0065475101 -0.0065475101 -5.0696793e-07 -1.6962563e-06 -4.2896484e-07 6.0431737e-07 -0.0065475101 0 4919800 -0.0065475105 -0.0065475105 -4.941326e-07 -1.6553992e-06 -4.1858365e-07 5.9158507e-07 -0.0065475105 0 4919900 -0.0065475109 -0.0065475109 -4.8168595e-07 -1.61565e-06 -4.0849118e-07 5.790833e-07 -0.0065475109 0 4920000 -0.0065475112 -0.0065475112 -4.6961429e-07 -1.5769764e-06 -3.9867857e-07 5.6681212e-07 -0.0065475112 0 4920100 -0.0065475116 -0.0065475116 -4.5790451e-07 -1.5393474e-06 -3.8913723e-07 5.5477109e-07 -0.0065475116 0 4920200 -0.0065475119 -0.0065475119 -4.46544e-07 -1.5027326e-06 -3.7985885e-07 5.4295945e-07 -0.0065475119 0 4920300 -0.0065475122 -0.0065475122 -4.355207e-07 -1.4671028e-06 -3.7083543e-07 5.3137609e-07 -0.0065475122 0 4920400 -0.0065475126 -0.0065475126 -4.24823e-07 -1.4324294e-06 -3.6205921e-07 5.2001958e-07 -0.0065475126 0 4920500 -0.0065475129 -0.0065475129 -4.1443973e-07 -1.3986848e-06 -3.5352267e-07 5.0888826e-07 -0.0065475129 0 4920600 -0.0065475132 -0.0065475132 -4.0436021e-07 -1.3658423e-06 -3.4521857e-07 4.979802e-07 -0.0065475132 0 4920700 -0.0065475134 -0.0065475134 -3.9457414e-07 -1.3338757e-06 -3.371399e-07 4.8729323e-07 -0.0065475134 0 4920800 -0.0065475137 -0.0065475137 -3.8507162e-07 -1.30276e-06 -3.2927989e-07 4.7682504e-07 -0.0065475137 0 4920900 -0.006547514 -0.006547514 -3.7584316e-07 -1.2724706e-06 -3.2163195e-07 4.665731e-07 -0.006547514 0 4921000 -0.0065475142 -0.0065475142 -3.6687959e-07 -1.2429838e-06 -3.1418975e-07 4.5653477e-07 -0.0065475142 0 4921100 -0.0065475145 -0.0065475145 -3.5817214e-07 -1.2142765e-06 -3.0694713e-07 4.4670722e-07 -0.0065475145 0 4921200 -0.0065475147 -0.0065475147 -3.4971233e-07 -1.1863264e-06 -2.9989815e-07 4.3708755e-07 -0.0065475147 0 4921300 -0.006547515 -0.006547515 -3.4149203e-07 -1.1591118e-06 -2.9303707e-07 4.2767276e-07 -0.006547515 0 4921400 -0.0065475152 -0.0065475152 -3.3350339e-07 -1.1326116e-06 -2.863583e-07 4.1845974e-07 -0.0065475152 0 4921500 -0.0065475154 -0.0065475154 -3.2573887e-07 -1.1068055e-06 -2.7985645e-07 4.0944532e-07 -0.0065475154 0 4921600 -0.0065475156 -0.0065475156 -3.181912e-07 -1.0816736e-06 -2.7352632e-07 4.0062628e-07 -0.0065475156 0 4921700 -0.0065475158 -0.0065475158 -3.1085339e-07 -1.0571966e-06 -2.6736284e-07 3.9199932e-07 -0.0065475158 0 4921800 -0.006547516 -0.006547516 -3.0371869e-07 -1.0333561e-06 -2.6136112e-07 3.8356113e-07 -0.006547516 0 4921900 -0.0065475162 -0.0065475162 -2.967806e-07 -1.0101338e-06 -2.5551644e-07 3.7530839e-07 -0.0065475162 0 4922000 -0.0065475164 -0.0065475164 -2.9003288e-07 -9.8751213e-07 -2.4982419e-07 3.6723769e-07 -0.0065475164 0 4922100 -0.0065475166 -0.0065475166 -2.8346947e-07 -9.6547418e-07 -2.4427994e-07 3.5934569e-07 -0.0065475166 0 4922200 -0.0065475168 -0.0065475168 -2.7708457e-07 -9.4400333e-07 -2.3887939e-07 3.51629e-07 -0.0065475168 0 4922300 -0.006547517 -0.006547517 -2.7087257e-07 -9.2308358e-07 -2.3361836e-07 3.4408423e-07 -0.006547517 0 4922400 -0.0065475171 -0.0065475171 -2.6482805e-07 -9.0269934e-07 -2.2849283e-07 3.3670802e-07 -0.0065475171 0 4922500 -0.0065475173 -0.0065475173 -2.5894579e-07 -8.8283552e-07 -2.2349887e-07 3.29497e-07 -0.0065475173 0 4922600 -0.0065475175 -0.0065475175 -2.5322077e-07 -8.6347745e-07 -2.1863271e-07 3.2244784e-07 -0.0065475175 0 4922700 -0.0065475176 -0.0065475176 -2.4764813e-07 -8.4461092e-07 -2.1389067e-07 3.155572e-07 -0.0065475176 0 4922800 -0.0065475178 -0.0065475178 -2.4222316e-07 -8.2622211e-07 -2.0926919e-07 3.0882182e-07 -0.0065475178 0 4922900 -0.0065475179 -0.0065475179 -2.3694135e-07 -8.0829764e-07 -2.0476483e-07 3.0223841e-07 -0.0065475179 0 4923000 -0.0065475181 -0.0065475181 -2.3179832e-07 -7.9082449e-07 -2.0037423e-07 2.9580375e-07 -0.0065475181 0 4923100 -0.0065475182 -0.0065475182 -2.2678987e-07 -7.7379008e-07 -1.9609418e-07 2.8951466e-07 -0.0065475182 0 4923200 -0.0065475184 -0.0065475184 -2.219119e-07 -7.5718214e-07 -1.9192153e-07 2.8336796e-07 -0.0065475184 0 4923300 -0.0065475185 -0.0065475185 -2.1716049e-07 -7.4098879e-07 -1.8785324e-07 2.7736057e-07 -0.0065475185 0 4923400 -0.0065475187 -0.0065475187 -2.1253183e-07 -7.251985e-07 -1.8388636e-07 2.7148938e-07 -0.0065475187 0 4923500 -0.0065475188 -0.0065475188 -2.0802224e-07 -7.0980008e-07 -1.8001803e-07 2.657514e-07 -0.0065475188 0 4923600 -0.0065475189 -0.0065475189 -2.0362817e-07 -6.9478266e-07 -1.7624547e-07 2.6014362e-07 -0.0065475189 0 4923700 -0.006547519 -0.006547519 -1.9934619e-07 -6.801357e-07 -1.7256601e-07 2.5466313e-07 -0.006547519 0 4923800 -0.0065475192 -0.0065475192 -1.95173e-07 -6.6584898e-07 -1.6897703e-07 2.4930701e-07 -0.0065475192 0 4923900 -0.0065475193 -0.0065475193 -1.9110537e-07 -6.5191254e-07 -1.6547602e-07 2.4407246e-07 -0.0065475193 0 4924000 -0.0065475194 -0.0065475194 -1.871402e-07 -6.3831674e-07 -1.6206052e-07 2.3895667e-07 -0.0065475194 0 4924100 -0.0065475195 -0.0065475195 -1.8327449e-07 -6.2505224e-07 -1.5872816e-07 2.3395691e-07 -0.0065475195 0 4924200 -0.0065475196 -0.0065475196 -1.7950536e-07 -6.1210995e-07 -1.5547661e-07 2.2907048e-07 -0.0065475196 0 4924300 -0.0065475198 -0.0065475198 -1.7582998e-07 -5.9948103e-07 -1.5230367e-07 2.2429476e-07 -0.0065475198 0 4924400 -0.0065475199 -0.0065475199 -1.7224564e-07 -5.8715693e-07 -1.4920716e-07 2.1962716e-07 -0.0065475199 0 4924500 -0.00654752 -0.00654752 -1.6874973e-07 -5.7512933e-07 -1.4618497e-07 2.1506512e-07 -0.00654752 0 4924600 -0.0065475201 -0.0065475201 -1.6533969e-07 -5.6339018e-07 -1.4323507e-07 2.1060618e-07 -0.0065475201 0 4924700 -0.0065475202 -0.0065475202 -1.6201306e-07 -5.5193162e-07 -1.4035547e-07 2.062479e-07 -0.0065475202 0 4924800 -0.0065475203 -0.0065475203 -1.5876748e-07 -5.4074606e-07 -1.3754427e-07 2.0198788e-07 -0.0065475203 0 4924900 -0.0065475204 -0.0065475204 -1.5560062e-07 -5.298261e-07 -1.3479956e-07 1.9782381e-07 -0.0065475204 0 4925000 -0.0065475205 -0.0065475205 -1.5251026e-07 -5.1916458e-07 -1.3211959e-07 1.9375339e-07 -0.0065475205 0 4925100 -0.0065475206 -0.0065475206 -1.4949424e-07 -5.0875453e-07 -1.2950257e-07 1.8977437e-07 -0.0065475206 0 4925200 -0.0065475207 -0.0065475207 -1.4655047e-07 -4.9858919e-07 -1.2694682e-07 1.858846e-07 -0.0065475207 0 4925300 -0.0065475208 -0.0065475208 -1.4367692e-07 -4.88662e-07 -1.2445066e-07 1.820819e-07 -0.0065475208 0 4925400 -0.0065475209 -0.0065475209 -1.4087162e-07 -4.7896656e-07 -1.2201251e-07 1.783642e-07 -0.0065475209 0 4925500 -0.006547521 -0.006547521 -1.3813267e-07 -4.6949669e-07 -1.196308e-07 1.7472947e-07 -0.006547521 0 4925600 -0.0065475211 -0.0065475211 -1.3545826e-07 -4.6024641e-07 -1.1730403e-07 1.7117567e-07 -0.0065475211 0 4925700 -0.0065475211 -0.0065475211 -1.3284656e-07 -4.5120982e-07 -1.1503072e-07 1.6770087e-07 -0.0065475211 0 4925800 -0.0065475212 -0.0065475212 -1.3029587e-07 -4.4238131e-07 -1.1280946e-07 1.6430317e-07 -0.0065475212 0 4925900 -0.0065475213 -0.0065475213 -1.2780449e-07 -4.3375531e-07 -1.1063886e-07 1.609807e-07 -0.0065475213 0 4926000 -0.0065475214 -0.0065475214 -1.2537082e-07 -4.253265e-07 -1.0851759e-07 1.5773163e-07 -0.0065475214 0 4926100 -0.0065475215 -0.0065475215 -1.2299327e-07 -4.1708969e-07 -1.0644432e-07 1.5455419e-07 -0.0065475215 0 4926200 -0.0065475216 -0.0065475216 -1.2067033e-07 -4.0903983e-07 -1.0441781e-07 1.5144665e-07 -0.0065475216 0 4926300 -0.0065475216 -0.0065475216 -1.184005e-07 -4.0117199e-07 -1.0243683e-07 1.4840731e-07 -0.0065475216 0 4926400 -0.0065475217 -0.0065475217 -1.1618235e-07 -3.9348141e-07 -1.0050017e-07 1.4543452e-07 -0.0065475217 0 4926500 -0.0065475218 -0.0065475218 -1.1401451e-07 -3.859635e-07 -9.8606694e-08 1.4252667e-07 -0.0065475218 0 4926600 -0.0065475219 -0.0065475219 -1.118956e-07 -3.7861372e-07 -9.6755255e-08 1.3968217e-07 -0.0065475219 0 4926683 -0.0065475219 -0.0065475219 -1.1017314e-07 -3.7263796e-07 -9.5249705e-08 1.3736826e-07 -0.0065475219 0 Loop time of 43.9024 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654748377588 -0.00654752194588 -0.00654752194664 Force two-norm initial, final = 1.85628e-05 8.70698e-07 Force max component initial, final = 1.75704e-05 1.53976e-07 Final line search alpha, max atom move = 1 1.53976e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96697 | 0.96697 | 0.96697 | 0.0 | 2.20 Output | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 0.01 Modify | 0.031433 | 0.031433 | 0.031433 | 0.0 | 0.07 Other | | 3.144 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4926683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4926683 -0.0065493651 -0.0065493651 -0.0026277319 0.0021411582 -0.0012165999 -0.0088077538 -0.0065493651 0 4926700 -0.0065493689 -0.0065493689 -0.00023182391 0.0012068966 -1.0317565e-05 -0.0018920508 -0.0065493689 0 4926800 -0.0065493719 -0.0065493719 -1.6094079e-06 -2.4431426e-06 -2.7054042e-06 3.2032294e-07 -0.0065493719 0 4926900 -0.0065493746 -0.0065493746 -1.5617114e-06 -4.3453279e-06 -1.3677821e-06 1.0279757e-06 -0.0065493746 0 4927000 -0.0065493771 -0.0065493771 -1.5161878e-06 -4.2443386e-06 -1.3288309e-06 1.0246061e-06 -0.0065493771 0 4927100 -0.0065493794 -0.0065493794 -1.4723227e-06 -4.141472e-06 -1.2953925e-06 1.0198962e-06 -0.0065493794 0 4927200 -0.0065494396 -0.0065494396 -1.4392568e-06 -4.575582e-06 -8.0660777e-07 1.0644193e-06 -0.0065494396 0 4927300 -0.0065494418 -0.0065494418 -1.3977082e-06 -3.971218e-06 -1.2357512e-06 1.0138447e-06 -0.0065494418 0 4927400 -0.0065494439 -0.0065494439 -1.3581311e-06 -3.87447e-06 -1.2063886e-06 1.0064653e-06 -0.0065494439 0 4927500 -0.0065494459 -0.0065494459 -1.3199586e-06 -3.7816489e-06 -1.1765678e-06 9.9834108e-07 -0.0065494459 0 4927600 -0.0065494478 -0.0065494478 -1.2831304e-06 -3.6913325e-06 -1.1476088e-06 9.8955008e-07 -0.0065494478 0 4927700 -0.0065494496 -0.0065494496 -1.2475901e-06 -3.6034466e-06 -1.119487e-06 9.8016338e-07 -0.0065494496 0 4927800 -0.0065494514 -0.0065494514 -1.2132837e-06 -3.5179228e-06 -1.0921752e-06 9.7024679e-07 -0.0065494514 0 4927900 -0.006549453 -0.006549453 -1.1801603e-06 -3.4346949e-06 -1.0656473e-06 9.5986123e-07 -0.006549453 0 4928000 -0.0065494546 -0.0065494546 -1.1481711e-06 -3.3536981e-06 -1.0398781e-06 9.4906307e-07 -0.0065494546 0 4928100 -0.0065494562 -0.0065494562 -1.1172696e-06 -3.27487e-06 -1.0148433e-06 9.3790444e-07 -0.0065494562 0 4928200 -0.0065494576 -0.0065494576 -1.0874118e-06 -3.1981495e-06 -9.9051938e-07 9.264335e-07 -0.0065494576 0 4928300 -0.006549459 -0.006549459 -1.0585556e-06 -3.1234776e-06 -9.6688383e-07 9.146947e-07 -0.006549459 0 4928400 -0.0065494604 -0.0065494604 -1.0306608e-06 -3.0507967e-06 -9.4391484e-07 9.0272912e-07 -0.0065494604 0 4928500 -0.0065494616 -0.0065494616 -1.0036893e-06 -2.9800509e-06 -9.2159143e-07 8.9057453e-07 -0.0065494616 0 4928600 -0.0065494629 -0.0065494629 -9.7760454e-07 -2.9111861e-06 -8.9989333e-07 8.7826576e-07 -0.0065494629 0 4928700 -0.0065494641 -0.0065494641 -9.5237183e-07 -2.8441494e-06 -8.78801e-07 8.6583489e-07 -0.0065494641 0 4928800 -0.0065494652 -0.0065494652 -9.2795795e-07 -2.7788896e-06 -8.5829556e-07 8.5331132e-07 -0.0065494652 0 4928900 -0.0065494663 -0.0065494663 -9.0433122e-07 -2.715357e-06 -8.3835881e-07 8.4072211e-07 -0.0065494663 0 4929000 -0.0065494673 -0.0065494673 -8.8146142e-07 -2.6535031e-06 -8.1897316e-07 8.2809204e-07 -0.0065494673 0 4929100 -0.0065494683 -0.0065494683 -8.5931964e-07 -2.5932811e-06 -8.0012164e-07 8.1544378e-07 -0.0065494683 0 4929200 -0.0065494693 -0.0065494693 -8.3787828e-07 -2.5346451e-06 -7.8178784e-07 8.027981e-07 -0.0065494693 0 4929300 -0.0065494702 -0.0065494702 -8.1711098e-07 -2.4775509e-06 -7.6395593e-07 7.9017389e-07 -0.0065494702 0 4929400 -0.0065494711 -0.0065494711 -7.9699248e-07 -2.4219553e-06 -7.4661057e-07 7.7758845e-07 -0.0065494711 0 4929500 -0.006549472 -0.006549472 -7.7749872e-07 -2.3678165e-06 -7.2973703e-07 7.6505741e-07 -0.006549472 0 4929600 -0.0065494728 -0.0065494728 -7.5860659e-07 -2.3150938e-06 -7.1332097e-07 7.5259503e-07 -0.0065494728 0 4929700 -0.0065494736 -0.0065494736 -7.4029403e-07 -2.2637477e-06 -6.9734859e-07 7.4021417e-07 -0.0065494736 0 4929800 -0.0065494744 -0.0065494744 -7.225399e-07 -2.2137396e-06 -6.8180652e-07 7.2792645e-07 -0.0065494744 0 4929900 -0.0065494751 -0.0065494751 -7.0532399e-07 -2.1650325e-06 -6.6668185e-07 7.1574234e-07 -0.0065494751 0 4930000 -0.0065494759 -0.0065494759 -6.886269e-07 -2.1175898e-06 -6.5196208e-07 7.0367123e-07 -0.0065494759 0 4930100 -0.0065494766 -0.0065494766 -6.7243008e-07 -2.0713766e-06 -6.3763515e-07 6.9172149e-07 -0.0065494766 0 4930200 -0.0065494772 -0.0065494772 -6.5671574e-07 -2.0263585e-06 -6.2368935e-07 6.7990059e-07 -0.0065494772 0 4930300 -0.0065494779 -0.0065494779 -6.4146682e-07 -1.9825022e-06 -6.1011338e-07 6.6821512e-07 -0.0065494779 0 4930400 -0.0065494785 -0.0065494785 -6.2666699e-07 -1.9397756e-06 -5.968963e-07 6.5667088e-07 -0.0065494785 0 4930500 -0.0065494791 -0.0065494791 -6.1230055e-07 -1.8981471e-06 -5.8402752e-07 6.4527299e-07 -0.0065494791 0 4930600 -0.0065494797 -0.0065494797 -5.9835247e-07 -1.8575864e-06 -5.7149679e-07 6.340258e-07 -0.0065494797 0 4930700 -0.0065494803 -0.0065494803 -5.8480831e-07 -1.8180638e-06 -5.5929419e-07 6.229331e-07 -0.0065494803 0 4930800 -0.0065494808 -0.0065494808 -5.7165421e-07 -1.7795506e-06 -5.4741013e-07 6.1199808e-07 -0.0065494808 0 4930900 -0.0065494813 -0.0065494813 -5.5887688e-07 -1.7420187e-06 -5.358353e-07 6.0122341e-07 -0.0065494813 0 4931000 -0.0065494818 -0.0065494818 -5.4646352e-07 -1.7054411e-06 -5.2456072e-07 5.9061127e-07 -0.0065494818 0 4931100 -0.0065494823 -0.0065494823 -5.3440187e-07 -1.6697914e-06 -5.1357764e-07 5.8016337e-07 -0.0065494823 0 4931200 -0.0065494828 -0.0065494828 -5.2268014e-07 -1.6350438e-06 -5.0287764e-07 5.6988104e-07 -0.0065494828 0 4931300 -0.0065494833 -0.0065494833 -5.1128699e-07 -1.6011736e-06 -4.9245254e-07 5.597652e-07 -0.0065494833 0 4931400 -0.0065494837 -0.0065494837 -5.0021153e-07 -1.5681566e-06 -4.8229443e-07 5.4981643e-07 -0.0065494837 0 4931500 -0.0065494842 -0.0065494842 -4.8944326e-07 -1.5359692e-06 -4.7239562e-07 5.40035e-07 -0.0065494842 0 4931600 -0.0065494846 -0.0065494846 -4.7897211e-07 -1.5045886e-06 -4.6274867e-07 5.3042091e-07 -0.0065494846 0 4931700 -0.006549485 -0.006549485 -4.6878839e-07 -1.4739926e-06 -4.533464e-07 5.2097381e-07 -0.006549485 0 4931800 -0.0065494854 -0.0065494854 -4.5888278e-07 -1.4441597e-06 -4.4418182e-07 5.1169322e-07 -0.0065494854 0 4931900 -0.0065494858 -0.0065494858 -4.4924628e-07 -1.415069e-06 -4.3524816e-07 5.0257836e-07 -0.0065494858 0 4932000 -0.0065494862 -0.0065494862 -4.3987024e-07 -1.3867002e-06 -4.2653887e-07 4.9362831e-07 -0.0065494862 0 4932100 -0.0065494866 -0.0065494866 -4.3074635e-07 -1.3590334e-06 -4.1804759e-07 4.8484189e-07 -0.0065494866 0 4932200 -0.0065494869 -0.0065494869 -4.2186659e-07 -1.3320494e-06 -4.0976817e-07 4.7621783e-07 -0.0065494869 0 4932300 -0.0065494873 -0.0065494873 -4.1322322e-07 -1.3057297e-06 -4.0169463e-07 4.6775472e-07 -0.0065494873 0 4932400 -0.0065494876 -0.0065494876 -4.0480881e-07 -1.2800562e-06 -3.9382119e-07 4.5945094e-07 -0.0065494876 0 4932500 -0.006549488 -0.006549488 -3.9661617e-07 -1.2550111e-06 -3.8614223e-07 4.5130483e-07 -0.006549488 0 4932600 -0.0065494883 -0.0065494883 -3.886384e-07 -1.2305775e-06 -3.786523e-07 4.4331459e-07 -0.0065494883 0 4932700 -0.0065494886 -0.0065494886 -3.8086883e-07 -1.2067387e-06 -3.7134614e-07 4.3547833e-07 -0.0065494886 0 4932800 -0.0065494889 -0.0065494889 -3.7330103e-07 -1.1834786e-06 -3.6421862e-07 4.2779409e-07 -0.0065494889 0 4932900 -0.0065494892 -0.0065494892 -3.6592878e-07 -1.1607814e-06 -3.5726477e-07 4.2025985e-07 -0.0065494892 0 4933000 -0.0065494895 -0.0065494895 -3.5874611e-07 -1.1386321e-06 -3.5047978e-07 4.128735e-07 -0.0065494895 0 4933100 -0.0065494898 -0.0065494898 -3.5174726e-07 -1.1170157e-06 -3.43859e-07 4.0563288e-07 -0.0065494898 0 4933200 -0.00654949 -0.00654949 -3.4492662e-07 -1.0959178e-06 -3.3739786e-07 3.9853583e-07 -0.00654949 0 4933300 -0.0065494903 -0.0065494903 -3.3827885e-07 -1.0753246e-06 -3.3109201e-07 3.915801e-07 -0.0065494903 0 4933400 -0.0065494906 -0.0065494906 -3.3179872e-07 -1.0552225e-06 -3.2493714e-07 3.8476344e-07 -0.0065494906 0 4933500 -0.0065494908 -0.0065494908 -3.2548124e-07 -1.0355982e-06 -3.1892914e-07 3.7808358e-07 -0.0065494908 0 4933600 -0.0065494911 -0.0065494911 -3.1932156e-07 -1.0164389e-06 -3.1306399e-07 3.7153821e-07 -0.0065494911 0 4933700 -0.0065494913 -0.0065494913 -3.1331501e-07 -9.9773221e-07 -3.0733781e-07 3.6512499e-07 -0.0065494913 0 4933800 -0.0065494916 -0.0065494916 -3.0745704e-07 -9.7946599e-07 -3.0174679e-07 3.5884167e-07 -0.0065494916 0 4933900 -0.0065494918 -0.0065494918 -3.0174331e-07 -9.6162853e-07 -2.9628729e-07 3.5268588e-07 -0.0065494918 0 4934000 -0.006549492 -0.006549492 -2.9616959e-07 -9.4420837e-07 -2.9095572e-07 3.4665532e-07 -0.006549492 0 4934100 -0.0065494923 -0.0065494923 -2.9073179e-07 -9.2719441e-07 -2.8574864e-07 3.4074766e-07 -0.0065494923 0 4934200 -0.0065494925 -0.0065494925 -2.8542599e-07 -9.1057588e-07 -2.806627e-07 3.3496062e-07 -0.0065494925 0 4934300 -0.0065494927 -0.0065494927 -2.8024835e-07 -8.9434228e-07 -2.7569464e-07 3.2929188e-07 -0.0065494927 0 4934400 -0.0065494929 -0.0065494929 -2.7519518e-07 -8.7848343e-07 -2.708413e-07 3.2373919e-07 -0.0065494929 0 4934500 -0.0065494931 -0.0065494931 -2.7026292e-07 -8.6298945e-07 -2.660996e-07 3.1830027e-07 -0.0065494931 0 4934600 -0.0065494933 -0.0065494933 -2.6544813e-07 -8.4785069e-07 -2.6146657e-07 3.1297288e-07 -0.0065494933 0 4934700 -0.0065494935 -0.0065494935 -2.6074745e-07 -8.3305782e-07 -2.5693932e-07 3.0775479e-07 -0.0065494935 0 4934800 -0.0065494937 -0.0065494937 -2.5615766e-07 -8.1860175e-07 -2.5251504e-07 3.026438e-07 -0.0065494937 0 4934900 -0.0065494939 -0.0065494939 -2.5167562e-07 -8.0447365e-07 -2.4819099e-07 2.9763777e-07 -0.0065494939 0 4935000 -0.0065494941 -0.0065494941 -2.4729833e-07 -7.9066494e-07 -2.4396455e-07 2.927345e-07 -0.0065494941 0 4935100 -0.0065494943 -0.0065494943 -2.4302283e-07 -7.7716728e-07 -2.3983311e-07 2.879319e-07 -0.0065494943 0 4935200 -0.0065494944 -0.0065494944 -2.3884629e-07 -7.6397255e-07 -2.3579419e-07 2.8322786e-07 -0.0065494944 0 4935300 -0.0065494946 -0.0065494946 -2.3476597e-07 -7.510729e-07 -2.3184536e-07 2.7862035e-07 -0.0065494946 0 4935400 -0.0065494948 -0.0065494948 -2.3077921e-07 -7.3846064e-07 -2.2798428e-07 2.7410728e-07 -0.0065494948 0 4935500 -0.006549495 -0.006549495 -2.2688343e-07 -7.2612834e-07 -2.2420864e-07 2.6968669e-07 -0.006549495 0 4935600 -0.0065494951 -0.0065494951 -2.2307612e-07 -7.1406876e-07 -2.2051622e-07 2.6535661e-07 -0.0065494951 0 4935700 -0.0065494953 -0.0065494953 -2.1935488e-07 -7.0227487e-07 -2.1690486e-07 2.6111509e-07 -0.0065494953 0 4935800 -0.0065494954 -0.0065494954 -2.1571736e-07 -6.9073981e-07 -2.1337247e-07 2.569602e-07 -0.0065494954 0 4935900 -0.0065494956 -0.0065494956 -2.121613e-07 -6.7945697e-07 -2.0991701e-07 2.5289008e-07 -0.0065494956 0 4936000 -0.0065494957 -0.0065494957 -2.0868447e-07 -6.6841985e-07 -2.0653647e-07 2.4890292e-07 -0.0065494957 0 4936100 -0.0065494959 -0.0065494959 -2.0528476e-07 -6.5762219e-07 -2.0322896e-07 2.4499687e-07 -0.0065494959 0 4936200 -0.006549496 -0.006549496 -2.019601e-07 -6.4705788e-07 -1.9999259e-07 2.4117017e-07 -0.006549496 0 4936300 -0.0065494962 -0.0065494962 -1.9870848e-07 -6.3672096e-07 -1.9682555e-07 2.3742107e-07 -0.0065494962 0 4936400 -0.0065494963 -0.0065494963 -1.9552796e-07 -6.2660568e-07 -1.9372607e-07 2.3374787e-07 -0.0065494963 0 4936500 -0.0065494965 -0.0065494965 -1.9241665e-07 -6.1670641e-07 -1.9069243e-07 2.301489e-07 -0.0065494965 0 4936600 -0.0065494966 -0.0065494966 -1.8937272e-07 -6.0701769e-07 -1.8772297e-07 2.266225e-07 -0.0065494966 0 4936683 -0.0065494967 -0.0065494967 -1.8689617e-07 -5.9913215e-07 -1.8530589e-07 2.2374953e-07 -0.0065494967 0 Loop time of 43.7276 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654936512183 -0.00654949671148 -0.00654949671281 Force two-norm initial, final = 2.47734e-05 1.15262e-06 Force max component initial, final = 2.32948e-05 2.70127e-07 Final line search alpha, max atom move = 1 2.70127e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.396 | 39.396 | 39.396 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93138 | 0.93138 | 0.93138 | 0.0 | 2.13 Output | 0.023895 | 0.023895 | 0.023895 | 0.0 | 0.05 Modify | 0.072166 | 0.072166 | 0.072166 | 0.0 | 0.17 Other | | 3.304 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4936683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4936683 -0.0065517059 -0.0065517059 -0.003122137 0.0027317466 -0.0014903187 -0.010607839 -0.0065517059 0 4936700 -0.0065517115 -0.0065517115 -0.00027538648 0.0015024523 -3.5807012e-05 -0.0022928047 -0.0065517115 0 4936800 -0.0065517162 -0.0065517162 -2.0010363e-06 -2.225298e-06 -3.6295927e-06 -1.4821815e-07 -0.0065517162 0 4936900 -0.0065517204 -0.0065517204 -1.9423297e-06 -4.6667936e-06 -1.913312e-06 7.5311665e-07 -0.0065517204 0 4937000 -0.0065517243 -0.0065517243 -1.886283e-06 -4.564821e-06 -1.8617792e-06 7.6775113e-07 -0.0065517243 0 4937100 -0.0065517281 -0.0065517281 -1.8323135e-06 -4.459625e-06 -1.8172651e-06 7.7994967e-07 -0.0065517281 0 4937200 -0.0065517317 -0.0065517317 -1.7803309e-06 -4.3571653e-06 -1.7740319e-06 7.9020461e-07 -0.0065517317 0 4937300 -0.0065517352 -0.0065517352 -1.7302475e-06 -4.2573831e-06 -1.7320225e-06 7.9866296e-07 -0.0065517352 0 4937400 -0.0065517385 -0.0065517385 -1.6819803e-06 -4.1602052e-06 -1.6911976e-06 8.0546203e-07 -0.0065517385 0 4937500 -0.0065517416 -0.0065517416 -1.6354499e-06 -4.0655604e-06 -1.6515196e-06 8.1073011e-07 -0.0065517416 0 4937600 -0.0065517447 -0.0065517447 -1.5905815e-06 -3.9733795e-06 -1.612952e-06 8.1458692e-07 -0.0065517447 0 4937700 -0.0065517476 -0.0065517476 -1.5473037e-06 -3.8835954e-06 -1.5754599e-06 8.1714428e-07 -0.0065517476 0 4937800 -0.0065517504 -0.0065517504 -1.5055486e-06 -3.7961426e-06 -1.5390096e-06 8.1850649e-07 -0.0065517504 0 4937900 -0.0065517531 -0.0065517531 -1.4652517e-06 -3.7109576e-06 -1.5035684e-06 8.187709e-07 -0.0065517531 0 4938000 -0.0065517556 -0.0065517556 -1.4263518e-06 -3.6279788e-06 -1.469105e-06 8.1802829e-07 -0.0065517556 0 4938100 -0.0065517581 -0.0065517581 -1.3887906e-06 -3.547146e-06 -1.4355892e-06 8.1636335e-07 -0.0065517581 0 4938200 -0.0065517605 -0.0065517605 -1.3525125e-06 -3.4684009e-06 -1.4029917e-06 8.1385497e-07 -0.0065517605 0 4938300 -0.0065517628 -0.0065517628 -1.3174648e-06 -3.3916867e-06 -1.3712843e-06 8.1057672e-07 -0.0065517628 0 4938400 -0.0065517649 -0.0065517649 -1.283597e-06 -3.3169483e-06 -1.3404399e-06 8.0659711e-07 -0.0065517649 0 4938500 -0.0065517671 -0.0065517671 -1.2508614e-06 -3.244132e-06 -1.3104322e-06 8.0197994e-07 -0.0065517671 0 4938600 -0.0065517691 -0.0065517691 -1.2192123e-06 -3.1731856e-06 -1.2812358e-06 7.9678461e-07 -0.0065517691 0 4938700 -0.006551771 -0.006551771 -1.1886061e-06 -3.1040583e-06 -1.2528262e-06 7.9106637e-07 -0.006551771 0 4938800 -0.0065517729 -0.0065517729 -1.1590013e-06 -3.036701e-06 -1.2251797e-06 7.8487665e-07 -0.0065517729 0 4938900 -0.0065517747 -0.0065517747 -1.1303586e-06 -2.9710655e-06 -1.1982735e-06 7.7826323e-07 -0.0065517747 0 4939000 -0.0065517765 -0.0065517765 -1.10264e-06 -2.9071053e-06 -1.1720854e-06 7.7127051e-07 -0.0065517765 0 4939100 -0.0065517782 -0.0065517782 -1.0758097e-06 -2.8447749e-06 -1.146594e-06 7.6393974e-07 -0.0065517782 0 4939200 -0.0065517798 -0.0065517798 -1.0498333e-06 -2.7840303e-06 -1.1217787e-06 7.563092e-07 -0.0065517798 0 4939300 -0.0065517814 -0.0065517814 -1.0246779e-06 -2.7248285e-06 -1.0976195e-06 7.4841442e-07 -0.0065517814 0 4939400 -0.0065517829 -0.0065517829 -1.0003122e-06 -2.6671279e-06 -1.074097e-06 7.4028829e-07 -0.0065517829 0 4939500 -0.0065517843 -0.0065517843 -9.7670637e-07 -2.6108879e-06 -1.0511926e-06 7.3196135e-07 -0.0065517843 0 4939600 -0.0065517858 -0.0065517858 -9.5383172e-07 -2.5560689e-06 -1.0288881e-06 7.2346183e-07 -0.0065517858 0 4939700 -0.0065517871 -0.0065517871 -9.3166093e-07 -2.5026327e-06 -1.007166e-06 7.1481588e-07 -0.0065517871 0 4939800 -0.0065517885 -0.0065517885 -9.1016787e-07 -2.4505419e-06 -9.860093e-07 7.0604762e-07 -0.0065517885 0 4939900 -0.0065517897 -0.0065517897 -8.8932753e-07 -2.3997603e-06 -9.6540167e-07 6.9717937e-07 -0.0065517897 0 4940000 -0.006551791 -0.006551791 -8.6911597e-07 -2.3502525e-06 -9.4532718e-07 6.8823174e-07 -0.006551791 0 4940100 -0.0065517922 -0.0065517922 -8.4951032e-07 -2.3019842e-06 -9.2577045e-07 6.7922369e-07 -0.0065517922 0 4940200 -0.0065517933 -0.0065517933 -8.3048864e-07 -2.254922e-06 -9.0671657e-07 6.7017268e-07 -0.0065517933 0 4940300 -0.0065517945 -0.0065517945 -8.1202996e-07 -2.2090336e-06 -8.881511e-07 6.6109479e-07 -0.0065517945 0 4940400 -0.0065517956 -0.0065517956 -7.9411417e-07 -2.1642872e-06 -8.7006007e-07 6.5200478e-07 -0.0065517956 0 4940500 -0.0065517966 -0.0065517966 -7.7672201e-07 -2.1206523e-06 -8.5242992e-07 6.4291621e-07 -0.0065517966 0 4940600 -0.0065517977 -0.0065517977 -7.5983501e-07 -2.078099e-06 -8.3524753e-07 6.3384145e-07 -0.0065517977 0 4940700 -0.0065517987 -0.0065517987 -7.4343549e-07 -2.0365981e-06 -8.1850018e-07 6.2479187e-07 -0.0065517987 0 4940800 -0.0065517996 -0.0065517996 -7.2750646e-07 -1.9961216e-06 -8.0217555e-07 6.157778e-07 -0.0065517996 0 4940900 -0.0065518006 -0.0065518006 -7.1203166e-07 -1.956642e-06 -7.862617e-07 6.0680868e-07 -0.0065518006 0 4941000 -0.0065518015 -0.0065518015 -6.9699546e-07 -1.9181324e-06 -7.7074703e-07 5.9789308e-07 -0.0065518015 0 4941100 -0.0065518024 -0.0065518024 -6.8238288e-07 -1.8805671e-06 -7.5562032e-07 5.8903877e-07 -0.0065518024 0 4941200 -0.0065518033 -0.0065518033 -6.6817953e-07 -1.8439207e-06 -7.4087069e-07 5.8025279e-07 -0.0065518033 0 4941300 -0.0065518041 -0.0065518041 -6.5437159e-07 -1.8081686e-06 -7.264876e-07 5.7154146e-07 -0.0065518041 0 4941400 -0.0065518049 -0.0065518049 -6.4094579e-07 -1.7732871e-06 -7.1246079e-07 5.629105e-07 -0.0065518049 0 4941500 -0.0065518057 -0.0065518057 -6.2788938e-07 -1.7392528e-06 -6.9878035e-07 5.54365e-07 -0.0065518057 0 4941600 -0.0065518065 -0.0065518065 -6.1519012e-07 -1.7060432e-06 -6.8543666e-07 5.459095e-07 -0.0065518065 0 4941700 -0.0065518073 -0.0065518073 -6.0283623e-07 -1.6736363e-06 -6.7242037e-07 5.3754803e-07 -0.0065518073 0 4941800 -0.006551808 -0.006551808 -5.9081637e-07 -1.6420108e-06 -6.5972243e-07 5.2928415e-07 -0.006551808 0 4941900 -0.0065518087 -0.0065518087 -5.7911967e-07 -1.6111459e-06 -6.4733405e-07 5.2112097e-07 -0.0065518087 0 4942000 -0.0065518094 -0.0065518094 -5.6773565e-07 -1.5810214e-06 -6.3524671e-07 5.130612e-07 -0.0065518094 0 4942100 -0.0065518101 -0.0065518101 -5.5665423e-07 -1.5516177e-06 -6.2345214e-07 5.0510713e-07 -0.0065518101 0 4942200 -0.0065518108 -0.0065518108 -5.4586572e-07 -1.5229156e-06 -6.1194231e-07 4.9726076e-07 -0.0065518108 0 4942300 -0.0065518114 -0.0065518114 -5.3536078e-07 -1.4948966e-06 -6.0070944e-07 4.8952372e-07 -0.0065518114 0 4942400 -0.0065518121 -0.0065518121 -5.2513042e-07 -1.4675426e-06 -5.8974596e-07 4.8189734e-07 -0.0065518121 0 4942500 -0.0065518127 -0.0065518127 -5.1516598e-07 -1.4408361e-06 -5.7904454e-07 4.7438272e-07 -0.0065518127 0 4942600 -0.0065518133 -0.0065518133 -5.0545912e-07 -1.41476e-06 -5.6859806e-07 4.6698068e-07 -0.0065518133 0 4942700 -0.0065518139 -0.0065518139 -4.9600181e-07 -1.3892976e-06 -5.5839961e-07 4.5969177e-07 -0.0065518139 0 4942800 -0.0065518145 -0.0065518145 -4.8678631e-07 -1.3644328e-06 -5.4844249e-07 4.5251637e-07 -0.0065518145 0 4942900 -0.0065518151 -0.0065518151 -4.7780515e-07 -1.3401499e-06 -5.3872016e-07 4.4545465e-07 -0.0065518151 0 4943000 -0.0065518156 -0.0065518156 -4.6905114e-07 -1.3164337e-06 -5.2922632e-07 4.3850659e-07 -0.0065518156 0 4943100 -0.0065518162 -0.0065518162 -4.6051734e-07 -1.2932692e-06 -5.1995483e-07 4.31672e-07 -0.0065518162 0 4943200 -0.0065518167 -0.0065518167 -4.5219706e-07 -1.270642e-06 -5.1089973e-07 4.2495056e-07 -0.0065518167 0 4943300 -0.0065518172 -0.0065518172 -4.4408382e-07 -1.2485381e-06 -5.0205521e-07 4.1834181e-07 -0.0065518172 0 4943400 -0.0065518177 -0.0065518177 -4.3617142e-07 -1.2269437e-06 -4.9341567e-07 4.1184512e-07 -0.0065518177 0 4943500 -0.0065518182 -0.0065518182 -4.2845383e-07 -1.2058457e-06 -4.8497564e-07 4.0545982e-07 -0.0065518182 0 4943600 -0.0065518187 -0.0065518187 -4.2092525e-07 -1.185231e-06 -4.7672982e-07 3.9918508e-07 -0.0065518187 0 4943700 -0.0065518192 -0.0065518192 -4.1358007e-07 -1.1650871e-06 -4.6867306e-07 3.9301998e-07 -0.0065518192 0 4943800 -0.0065518197 -0.0065518197 -4.0641289e-07 -1.1454018e-06 -4.6080037e-07 3.8696353e-07 -0.0065518197 0 4943900 -0.0065518201 -0.0065518201 -3.9941848e-07 -1.1261632e-06 -4.5310687e-07 3.8101465e-07 -0.0065518201 0 4944000 -0.0065518206 -0.0065518206 -3.925918e-07 -1.1073597e-06 -4.4558787e-07 3.7517222e-07 -0.0065518206 0 4944100 -0.006551821 -0.006551821 -3.8592794e-07 -1.0889801e-06 -4.3823875e-07 3.6943506e-07 -0.006551821 0 4944200 -0.0065518215 -0.0065518215 -3.7942221e-07 -1.0710134e-06 -4.3105508e-07 3.6380188e-07 -0.0065518215 0 4944300 -0.0065518219 -0.0065518219 -3.7307006e-07 -1.0534491e-06 -4.2403251e-07 3.582714e-07 -0.0065518219 0 4944400 -0.0065518223 -0.0065518223 -3.6686706e-07 -1.0362766e-06 -4.1716686e-07 3.5284229e-07 -0.0065518223 0 4944500 -0.0065518227 -0.0065518227 -3.6080897e-07 -1.019486e-06 -4.1045404e-07 3.4751317e-07 -0.0065518227 0 4944600 -0.0065518231 -0.0065518231 -3.5489167e-07 -1.0030676e-06 -4.0389006e-07 3.4228262e-07 -0.0065518231 0 4944700 -0.0065518235 -0.0065518235 -3.4911117e-07 -9.8701165e-07 -3.9747108e-07 3.3714923e-07 -0.0065518235 0 4944800 -0.0065518239 -0.0065518239 -3.4346361e-07 -9.7130903e-07 -3.9119335e-07 3.3211154e-07 -0.0065518239 0 4944900 -0.0065518243 -0.0065518243 -3.3794528e-07 -9.5595071e-07 -3.8505321e-07 3.2716809e-07 -0.0065518243 0 4945000 -0.0065518247 -0.0065518247 -3.3255255e-07 -9.409279e-07 -3.7904713e-07 3.2231738e-07 -0.0065518247 0 4945100 -0.006551825 -0.006551825 -3.2728195e-07 -9.2623211e-07 -3.7317167e-07 3.1755794e-07 -0.006551825 0 4945200 -0.0065518254 -0.0065518254 -3.2213009e-07 -9.1185503e-07 -3.6742348e-07 3.1288825e-07 -0.0065518254 0 4945300 -0.0065518258 -0.0065518258 -3.1709369e-07 -8.9778858e-07 -3.6179931e-07 3.0830682e-07 -0.0065518258 0 4945400 -0.0065518261 -0.0065518261 -3.1216959e-07 -8.8402492e-07 -3.5629599e-07 3.0381214e-07 -0.0065518261 0 4945500 -0.0065518265 -0.0065518265 -3.0735473e-07 -8.7055641e-07 -3.5091046e-07 2.9940269e-07 -0.0065518265 0 4945600 -0.0065518268 -0.0065518268 -3.0264612e-07 -8.5737564e-07 -3.4563972e-07 2.9507701e-07 -0.0065518268 0 4945700 -0.0065518271 -0.0065518271 -2.980409e-07 -8.4447537e-07 -3.4048088e-07 2.9083355e-07 -0.0065518271 0 4945800 -0.0065518275 -0.0065518275 -2.9353626e-07 -8.3184858e-07 -3.3543109e-07 2.8667087e-07 -0.0065518275 0 4945900 -0.0065518278 -0.0065518278 -2.8912952e-07 -8.1948841e-07 -3.3048762e-07 2.8258746e-07 -0.0065518278 0 4946000 -0.0065518281 -0.0065518281 -2.8481805e-07 -8.0738822e-07 -3.2564781e-07 2.7858187e-07 -0.0065518281 0 4946100 -0.0065518284 -0.0065518284 -2.8059932e-07 -7.9554153e-07 -3.2090905e-07 2.7465261e-07 -0.0065518284 0 4946200 -0.0065518287 -0.0065518287 -2.7647086e-07 -7.8394203e-07 -3.1626881e-07 2.7079826e-07 -0.0065518287 0 4946300 -0.006551829 -0.006551829 -2.7243028e-07 -7.7258361e-07 -3.1172463e-07 2.6701738e-07 -0.006551829 0 4946400 -0.0065518293 -0.0065518293 -2.6847529e-07 -7.614603e-07 -3.0727414e-07 2.6330857e-07 -0.0065518293 0 4946500 -0.0065518296 -0.0065518296 -2.6460362e-07 -7.5056628e-07 -3.02915e-07 2.5967041e-07 -0.0065518296 0 4946600 -0.0065518299 -0.0065518299 -2.6081313e-07 -7.3989592e-07 -2.9864497e-07 2.5610151e-07 -0.0065518299 0 4946683 -0.0065518301 -0.0065518301 -2.5772713e-07 -7.3120543e-07 -2.9516692e-07 2.5319097e-07 -0.0065518301 0 Loop time of 43.8008 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065517058758 -0.00655183013347 -0.0065518301363 Force two-norm initial, final = 2.99888e-05 1.68186e-06 Force max component initial, final = 2.80499e-05 4.27094e-07 Final line search alpha, max atom move = 1 4.27094e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.197 | 39.197 | 39.197 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3094 | 1.3094 | 1.3094 | 0.0 | 2.99 Output | 0.0034952 | 0.0034952 | 0.0034952 | 0.0 | 0.01 Modify | 0.043687 | 0.043687 | 0.043687 | 0.0 | 0.10 Other | | 3.247 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4946683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4946683 -0.0065545817 -0.0065545817 -0.0038699257 0.0024670622 -0.0019841337 -0.012092706 -0.0065545817 0 4946700 -0.0065545889 -0.0065545889 -0.00034022398 0.001586884 -4.2915577e-05 -0.0025646404 -0.0065545889 0 4946800 -0.0065545954 -0.0065545954 -2.2985038e-06 -1.7745714e-06 -4.3658398e-06 -7.5510012e-07 -0.0065545954 0 4946900 -0.0065546012 -0.0065546012 -2.2311926e-06 -4.4271747e-06 -2.5542921e-06 2.8788888e-07 -0.0065546012 0 4947000 -0.0065546068 -0.0065546068 -2.1671282e-06 -4.3348555e-06 -2.4897735e-06 3.2324439e-07 -0.0065546068 0 4947100 -0.0065546121 -0.0065546121 -2.1054784e-06 -4.2385894e-06 -2.4329113e-06 3.5506556e-07 -0.0065546121 0 4947200 -0.0065546172 -0.0065546172 -2.0461355e-06 -4.1447758e-06 -2.3776192e-06 3.8398852e-07 -0.0065546172 0 4947300 -0.0065546221 -0.0065546221 -1.988996e-06 -4.0533648e-06 -2.3238319e-06 4.1020853e-07 -0.0065546221 0 4947400 -0.0065546269 -0.0065546269 -1.9339618e-06 -3.964291e-06 -2.2715031e-06 4.3390857e-07 -0.0065546269 0 4947500 -0.0065546314 -0.0065546314 -1.8809396e-06 -3.8774908e-06 -2.2205884e-06 4.5526026e-07 -0.0065546314 0 4947600 -0.0065546358 -0.0065546358 -1.829841e-06 -3.7929026e-06 -2.1710447e-06 4.7442442e-07 -0.0065546358 0 4947700 -0.0065546399 -0.0065546399 -1.7805818e-06 -3.7104665e-06 -2.1228308e-06 4.9155185e-07 -0.0065546399 0 4947800 -0.006554644 -0.006554644 -1.7330823e-06 -3.6301242e-06 -2.0759065e-06 5.0678388e-07 -0.006554644 0 4947900 -0.0065546479 -0.0065546479 -1.6872665e-06 -3.5518192e-06 -2.0302332e-06 5.2025296e-07 -0.0065546479 0 4948000 -0.0065546516 -0.0065546516 -1.6430624e-06 -3.4754966e-06 -1.9857738e-06 5.320832e-07 -0.0065546516 0 4948100 -0.0065546552 -0.0065546552 -1.6004014e-06 -3.4011031e-06 -1.942492e-06 5.4239087e-07 -0.0065546552 0 4948200 -0.0065546586 -0.0065546586 -1.5592184e-06 -3.3285869e-06 -1.9003531e-06 5.512849e-07 -0.0065546586 0 4948300 -0.006554662 -0.006554662 -1.5194512e-06 -3.2578975e-06 -1.8593235e-06 5.5886732e-07 -0.006554662 0 4948400 -0.0065546652 -0.0065546652 -1.481041e-06 -3.1889859e-06 -1.8193706e-06 5.6523365e-07 -0.0065546652 0 4948500 -0.0065546683 -0.0065546683 -1.4439314e-06 -3.1218046e-06 -1.780463e-06 5.7047336e-07 -0.0065546683 0 4948600 -0.0065546713 -0.0065546713 -1.4080691e-06 -3.0563074e-06 -1.7425702e-06 5.7467018e-07 -0.0065546713 0 4948700 -0.0065546742 -0.0065546742 -1.3734031e-06 -2.9924491e-06 -1.7056628e-06 5.7790246e-07 -0.0065546742 0 4948800 -0.006554677 -0.006554677 -1.339885e-06 -2.9301862e-06 -1.6697122e-06 5.8024358e-07 -0.006554677 0 4948900 -0.0065546797 -0.0065546797 -1.3074683e-06 -2.8694761e-06 -1.6346911e-06 5.8176209e-07 -0.0065546797 0 4949000 -0.0065546823 -0.0065546823 -1.2761092e-06 -2.8102774e-06 -1.6005725e-06 5.8252219e-07 -0.0065546823 0 4949100 -0.0065546848 -0.0065546848 -1.2457656e-06 -2.7525499e-06 -1.5673308e-06 5.8258389e-07 -0.0065546848 0 4949200 -0.0065546873 -0.0065546873 -1.2163974e-06 -2.6962546e-06 -1.5349409e-06 5.8200325e-07 -0.0065546873 0 4949300 -0.0065546897 -0.0065546897 -1.1879664e-06 -2.6413533e-06 -1.5033785e-06 5.8083271e-07 -0.0065546897 0 4949400 -0.0065546919 -0.0065546919 -1.1604361e-06 -2.5878092e-06 -1.4726202e-06 5.7912123e-07 -0.0065546919 0 4949500 -0.0065546942 -0.0065546942 -1.1337717e-06 -2.5355863e-06 -1.4426433e-06 5.7691456e-07 -0.0065546942 0 4949600 -0.0065546963 -0.0065546963 -1.1079399e-06 -2.4846495e-06 -1.4134257e-06 5.7425542e-07 -0.0065546963 0 4949700 -0.0065546984 -0.0065546984 -1.0829091e-06 -2.4349649e-06 -1.3849461e-06 5.7118368e-07 -0.0065546984 0 4949800 -0.0065547004 -0.0065547004 -1.0586488e-06 -2.3864993e-06 -1.3571837e-06 5.6773651e-07 -0.0065547004 0 4949900 -0.0065547024 -0.0065547024 -1.0351302e-06 -2.3392206e-06 -1.3301185e-06 5.6394864e-07 -0.0065547024 0 4950000 -0.0065547043 -0.0065547043 -1.0123254e-06 -2.2930974e-06 -1.3037311e-06 5.5985241e-07 -0.0065547043 0 4950100 -0.0065547062 -0.0065547062 -9.9020796e-07 -2.2480992e-06 -1.2780026e-06 5.5547795e-07 -0.0065547062 0 4950200 -0.006554708 -0.006554708 -9.6875259e-07 -2.2041965e-06 -1.2529146e-06 5.5085335e-07 -0.006554708 0 4950300 -0.0065547097 -0.0065547097 -9.4793503e-07 -2.1613603e-06 -1.2284496e-06 5.4600476e-07 -0.0065547097 0 4950400 -0.0065547114 -0.0065547114 -9.2773208e-07 -2.1195626e-06 -1.2045901e-06 5.4095651e-07 -0.0065547114 0 4950500 -0.0065547131 -0.0065547131 -9.0812152e-07 -2.0787761e-06 -1.1813196e-06 5.3573122e-07 -0.0065547131 0 4950600 -0.0065547147 -0.0065547147 -8.8908211e-07 -2.0389743e-06 -1.1586219e-06 5.3034994e-07 -0.0065547147 0 4950700 -0.0065547163 -0.0065547163 -8.7059347e-07 -2.0001313e-06 -1.1364813e-06 5.248322e-07 -0.0065547163 0 4950800 -0.0065547178 -0.0065547178 -8.5263608e-07 -1.962222e-06 -1.1148824e-06 5.1919615e-07 -0.0065547178 0 4950900 -0.0065547193 -0.0065547193 -8.3519128e-07 -1.9252219e-06 -1.0938105e-06 5.1345861e-07 -0.0065547193 0 4951000 -0.0065547208 -0.0065547208 -8.1824111e-07 -1.8891072e-06 -1.0732513e-06 5.0763521e-07 -0.0065547208 0 4951100 -0.0065547222 -0.0065547222 -8.0176841e-07 -1.8538548e-06 -1.0531908e-06 5.0174038e-07 -0.0065547222 0 4951200 -0.0065547236 -0.0065547236 -7.8575668e-07 -1.8194422e-06 -1.0336154e-06 4.9578751e-07 -0.0065547236 0 4951300 -0.0065547249 -0.0065547249 -7.7019013e-07 -1.7858473e-06 -1.014512e-06 4.8978896e-07 -0.0065547249 0 4951400 -0.0065547263 -0.0065547263 -7.5505358e-07 -1.7530489e-06 -9.9586796e-07 4.8375616e-07 -0.0065547263 0 4951500 -0.0065547276 -0.0065547276 -7.4033246e-07 -1.7210263e-06 -9.7767076e-07 4.7769969e-07 -0.0065547276 0 4951600 -0.0065547288 -0.0065547288 -7.2601281e-07 -1.6897592e-06 -9.5990843e-07 4.7162922e-07 -0.0065547288 0 4951700 -0.00655473 -0.00655473 -7.1208118e-07 -1.659228e-06 -9.4256927e-07 4.6555373e-07 -0.00655473 0 4951800 -0.0065547313 -0.0065547313 -6.9852469e-07 -1.6294135e-06 -9.2564197e-07 4.5948145e-07 -0.0065547313 0 4951900 -0.0065547324 -0.0065547324 -6.8533093e-07 -1.6002973e-06 -9.0911547e-07 4.5341994e-07 -0.0065547324 0 4952000 -0.0065547336 -0.0065547336 -6.7248801e-07 -1.571861e-06 -8.929791e-07 4.4737611e-07 -0.0065547336 0 4952100 -0.0065547347 -0.0065547347 -6.5998448e-07 -1.5440873e-06 -8.7722246e-07 4.4135629e-07 -0.0065547347 0 4952200 -0.0065547358 -0.0065547358 -6.478093e-07 -1.5169588e-06 -8.6183544e-07 4.3536631e-07 -0.0065547358 0 4952300 -0.0065547369 -0.0065547369 -6.3595192e-07 -1.4904589e-06 -8.4680826e-07 4.2941141e-07 -0.0065547369 0 4952400 -0.0065547379 -0.0065547379 -6.2440214e-07 -1.4645714e-06 -8.3213136e-07 4.234964e-07 -0.0065547379 0 4952500 -0.006554739 -0.006554739 -6.1315015e-07 -1.4392806e-06 -8.177955e-07 4.1762563e-07 -0.006554739 0 4952600 -0.00655474 -0.00655474 -6.0218651e-07 -1.4145709e-06 -8.0379168e-07 4.1180306e-07 -0.00655474 0 4952700 -0.006554741 -0.006554741 -5.9150216e-07 -1.3904275e-06 -7.9011117e-07 4.060322e-07 -0.006554741 0 4952800 -0.006554742 -0.006554742 -5.8108834e-07 -1.3668358e-06 -7.7674544e-07 4.0031626e-07 -0.006554742 0 4952900 -0.0065547429 -0.0065547429 -5.7093662e-07 -1.3437817e-06 -7.6368626e-07 3.946581e-07 -0.0065547429 0 4953000 -0.0065547439 -0.0065547439 -5.6103889e-07 -1.3212514e-06 -7.5092559e-07 3.8906026e-07 -0.0065547439 0 4953100 -0.0065547448 -0.0065547448 -5.5138734e-07 -1.2992313e-06 -7.3845566e-07 3.8352497e-07 -0.0065547448 0 4953200 -0.0065547457 -0.0065547457 -5.4197442e-07 -1.2777086e-06 -7.2626887e-07 3.7805424e-07 -0.0065547457 0 4953300 -0.0065547466 -0.0065547466 -5.3279286e-07 -1.2566705e-06 -7.1435786e-07 3.7264978e-07 -0.0065547466 0 4953400 -0.0065547474 -0.0065547474 -5.2383566e-07 -1.2361046e-06 -7.0271546e-07 3.6731309e-07 -0.0065547474 0 4953500 -0.0065547483 -0.0065547483 -5.1509606e-07 -1.2159989e-06 -6.9133471e-07 3.6204546e-07 -0.0065547483 0 4953600 -0.0065547491 -0.0065547491 -5.0656755e-07 -1.1963417e-06 -6.8020886e-07 3.5684796e-07 -0.0065547491 0 4953700 -0.00655475 -0.00655475 -4.9824382e-07 -1.1771217e-06 -6.6933131e-07 3.517215e-07 -0.00655475 0 4953800 -0.0065547508 -0.0065547508 -4.9011881e-07 -1.1583276e-06 -6.5869566e-07 3.466668e-07 -0.0065547508 0 4953900 -0.0065547516 -0.0065547516 -4.8218668e-07 -1.1399487e-06 -6.4829571e-07 3.4168442e-07 -0.0065547516 0 4954000 -0.0065547523 -0.0065547523 -4.7444175e-07 -1.1219746e-06 -6.3812541e-07 3.3677478e-07 -0.0065547523 0 4954100 -0.0065547531 -0.0065547531 -4.6687856e-07 -1.104395e-06 -6.2817886e-07 3.3193815e-07 -0.0065547531 0 4954200 -0.0065547539 -0.0065547539 -4.5949185e-07 -1.0871999e-06 -6.1845037e-07 3.2717473e-07 -0.0065547539 0 4954300 -0.0065547546 -0.0065547546 -4.522765e-07 -1.0703797e-06 -6.0893436e-07 3.2248456e-07 -0.0065547546 0 4954400 -0.0065547553 -0.0065547553 -4.452276e-07 -1.0539249e-06 -5.9962543e-07 3.1786754e-07 -0.0065547553 0 4954500 -0.0065547561 -0.0065547561 -4.3834039e-07 -1.0378264e-06 -5.9051832e-07 3.1332355e-07 -0.0065547561 0 4954600 -0.0065547568 -0.0065547568 -4.3161027e-07 -1.0220752e-06 -5.8160792e-07 3.0885234e-07 -0.0065547568 0 4954700 -0.0065547575 -0.0065547575 -4.250328e-07 -1.0066627e-06 -5.7288925e-07 3.044536e-07 -0.0065547575 0 4954800 -0.0065547582 -0.0065547582 -4.1860366e-07 -9.9158043e-07 -5.6435747e-07 3.0012692e-07 -0.0065547582 0 4954900 -0.0065547588 -0.0065547588 -4.1231873e-07 -9.7682009e-07 -5.5600789e-07 2.958718e-07 -0.0065547588 0 4955000 -0.0065547595 -0.0065547595 -4.0617394e-07 -9.6237369e-07 -5.4783591e-07 2.9168779e-07 -0.0065547595 0 4955100 -0.0065547602 -0.0065547602 -4.0016544e-07 -9.4823345e-07 -5.398371e-07 2.8757424e-07 -0.0065547602 0 4955200 -0.0065547608 -0.0065547608 -3.9428943e-07 -9.3439177e-07 -5.3200711e-07 2.8353057e-07 -0.0065547608 0 4955300 -0.0065547614 -0.0065547614 -3.885423e-07 -9.2084124e-07 -5.2434173e-07 2.7955607e-07 -0.0065547614 0 4955400 -0.0065547621 -0.0065547621 -3.8292051e-07 -9.075747e-07 -5.1683688e-07 2.7565005e-07 -0.0065547621 0 4955500 -0.0065547627 -0.0065547627 -3.7742065e-07 -8.9458513e-07 -5.0948855e-07 2.7181174e-07 -0.0065547627 0 4955600 -0.0065547633 -0.0065547633 -3.720394e-07 -8.8186571e-07 -5.0229285e-07 2.6804037e-07 -0.0065547633 0 4955700 -0.0065547639 -0.0065547639 -3.6677358e-07 -8.6940982e-07 -4.9524604e-07 2.6433511e-07 -0.0065547639 0 4955800 -0.0065547645 -0.0065547645 -3.6162008e-07 -8.5721097e-07 -4.8834442e-07 2.6069515e-07 -0.0065547645 0 4955900 -0.0065547651 -0.0065547651 -3.5657589e-07 -8.4526289e-07 -4.8158441e-07 2.5711962e-07 -0.0065547651 0 4956000 -0.0065547657 -0.0065547657 -3.5163812e-07 -8.3355945e-07 -4.7496256e-07 2.5360764e-07 -0.0065547657 0 4956100 -0.0065547662 -0.0065547662 -3.4680393e-07 -8.2209468e-07 -4.6847544e-07 2.5015834e-07 -0.0065547662 0 4956200 -0.0065547668 -0.0065547668 -3.4207061e-07 -8.108628e-07 -4.6211981e-07 2.4677079e-07 -0.0065547668 0 4956300 -0.0065547673 -0.0065547673 -3.374355e-07 -7.9985814e-07 -4.5589244e-07 2.4344408e-07 -0.0065547673 0 4956400 -0.0065547679 -0.0065547679 -3.3289603e-07 -7.8907519e-07 -4.4979019e-07 2.4017729e-07 -0.0065547679 0 4956500 -0.0065547684 -0.0065547684 -3.2844972e-07 -7.7850861e-07 -4.4381005e-07 2.369695e-07 -0.0065547684 0 4956600 -0.006554769 -0.006554769 -3.2409415e-07 -7.6815317e-07 -4.3794905e-07 2.3381976e-07 -0.006554769 0 4956683 -0.0065547694 -0.0065547694 -3.2054626e-07 -7.5971485e-07 -4.3317283e-07 2.3124891e-07 -0.0065547694 0 Loop time of 43.8617 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655458165963 -0.00655476939791 -0.00655476940315 Force two-norm initial, final = 3.39792e-05 2.28803e-06 Force max component initial, final = 3.19683e-05 5.77433e-07 Final line search alpha, max atom move = 1 5.77433e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3349 | 1.3349 | 1.3349 | 0.0 | 3.04 Output | 0.0035586 | 0.0035586 | 0.0035586 | 0.0 | 0.01 Modify | 0.051812 | 0.051812 | 0.051812 | 0.0 | 0.12 Other | | 3.276 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4956683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4956683 -0.0065575864 -0.0065575864 -0.003903776 0.0029679308 -0.0020272596 -0.012651999 -0.0065575864 0 4956700 -0.0065575945 -0.0065575945 -0.00034287001 0.0017646522 -7.5483391e-05 -0.0027177789 -0.0065575945 0 4956800 -0.0065576023 -0.0065576023 -2.3603545e-06 -4.3008999e-07 -5.2587803e-06 -1.3921933e-06 -0.0065576023 0 4956900 -0.0065576093 -0.0065576093 -2.2918607e-06 -3.4710436e-06 -3.1728185e-06 -2.3172014e-07 -0.0065576093 0 4957000 -0.006557616 -0.006557616 -2.2267801e-06 -3.4026364e-06 -3.0964294e-06 -1.8127447e-07 -0.006557616 0 4957100 -0.0065576224 -0.0065576224 -2.1641779e-06 -3.3287929e-06 -3.0287389e-06 -1.3500205e-07 -0.0065576224 0 4957200 -0.0065576287 -0.0065576287 -2.1039419e-06 -3.2568374e-06 -2.9628413e-06 -9.2147116e-08 -0.0065576287 0 4957300 -0.0065576346 -0.0065576346 -2.0459649e-06 -3.1867354e-06 -2.8986651e-06 -5.2494277e-08 -0.0065576346 0 4957400 -0.0065576404 -0.0065576404 -1.9901453e-06 -3.1184343e-06 -2.83616e-06 -1.58414e-08 -0.0065576404 0 4957500 -0.0065576459 -0.0065576459 -1.9363865e-06 -3.0518833e-06 -2.7752777e-06 1.8001537e-08 -0.0065576459 0 4957600 -0.0065576512 -0.0065576512 -1.884597e-06 -2.9870331e-06 -2.7159712e-06 4.9213126e-08 -0.0065576512 0 4957700 -0.0065576564 -0.0065576564 -1.8346899e-06 -2.9238358e-06 -2.6581952e-06 7.7961181e-08 -0.0065576564 0 4957800 -0.0065576614 -0.0065576614 -1.7865826e-06 -2.8622452e-06 -2.601906e-06 1.0440343e-07 -0.0065576614 0 4957900 -0.0065576661 -0.0065576661 -1.7401966e-06 -2.8022167e-06 -2.5470611e-06 1.2868809e-07 -0.0065576661 0 4958000 -0.0065576708 -0.0065576708 -1.6954573e-06 -2.7437067e-06 -2.4936195e-06 1.5095442e-07 -0.0065576708 0 4958100 -0.0065576752 -0.0065576752 -1.6522938e-06 -2.6866732e-06 -2.4415416e-06 1.7133324e-07 -0.0065576752 0 4958200 -0.0065576795 -0.0065576795 -1.6106389e-06 -2.6310755e-06 -2.3907888e-06 1.8994751e-07 -0.0065576795 0 4958300 -0.0065576837 -0.0065576837 -1.5704284e-06 -2.576874e-06 -2.3413239e-06 2.0691268e-07 -0.0065576837 0 4958400 -0.0065576877 -0.0065576877 -1.5316014e-06 -2.5240304e-06 -2.2931109e-06 2.2233719e-07 -0.0065576877 0 4958500 -0.0065576916 -0.0065576916 -1.4940998e-06 -2.4725076e-06 -2.2461148e-06 2.3632298e-07 -0.0065576916 0 4958600 -0.0065576954 -0.0065576954 -1.4578685e-06 -2.4222694e-06 -2.2003017e-06 2.4896567e-07 -0.0065576954 0 4958700 -0.0065576991 -0.0065576991 -1.4228549e-06 -2.373281e-06 -2.1556389e-06 2.6035513e-07 -0.0065576991 0 4958800 -0.0065577026 -0.0065577026 -1.389009e-06 -2.3255084e-06 -2.1120945e-06 2.7057568e-07 -0.0065577026 0 4958900 -0.006557706 -0.006557706 -1.3562832e-06 -2.2789185e-06 -2.0696376e-06 2.7970656e-07 -0.006557706 0 4959000 -0.0065577094 -0.0065577094 -1.3246319e-06 -2.2334795e-06 -2.0282383e-06 2.8782209e-07 -0.0065577094 0 4959100 -0.0065577126 -0.0065577126 -1.294012e-06 -2.1891603e-06 -1.9878677e-06 2.9499201e-07 -0.0065577126 0 4959200 -0.0065577157 -0.0065577157 -1.2643822e-06 -2.1459308e-06 -1.9484976e-06 3.0128184e-07 -0.0065577157 0 4959300 -0.0065577188 -0.0065577188 -1.2357031e-06 -2.1037616e-06 -1.9101006e-06 3.0675298e-07 -0.0065577188 0 4959400 -0.0065577217 -0.0065577217 -1.2079372e-06 -2.0626244e-06 -1.8726503e-06 3.1146309e-07 -0.0065577217 0 4959500 -0.0065577246 -0.0065577246 -1.1810487e-06 -2.0224915e-06 -1.836121e-06 3.1546621e-07 -0.0065577246 0 4959600 -0.0065577274 -0.0065577274 -1.1550036e-06 -1.9833361e-06 -1.8004876e-06 3.1881307e-07 -0.0065577274 0 4959700 -0.0065577301 -0.0065577301 -1.129769e-06 -1.9451322e-06 -1.7657261e-06 3.2155118e-07 -0.0065577301 0 4959800 -0.0065577328 -0.0065577328 -1.105314e-06 -1.9078545e-06 -1.7318127e-06 3.2372514e-07 -0.0065577328 0 4959900 -0.0065577353 -0.0065577353 -1.0816088e-06 -1.8714783e-06 -1.6987249e-06 3.2537671e-07 -0.0065577353 0 4960000 -0.0065577379 -0.0065577379 -1.058625e-06 -1.8359798e-06 -1.6664402e-06 3.2654503e-07 -0.0065577379 0 4960100 -0.0065577403 -0.0065577403 -1.0363354e-06 -1.8013356e-06 -1.6349373e-06 3.2726678e-07 -0.0065577403 0 4960200 -0.0065577427 -0.0065577427 -1.0147141e-06 -1.7675234e-06 -1.6041952e-06 3.2757631e-07 -0.0065577427 0 4960300 -0.006557745 -0.006557745 -9.9373624e-07 -1.734521e-06 -1.5741935e-06 3.2750581e-07 -0.006557745 0 4960400 -0.0065577473 -0.0065577473 -9.7337816e-07 -1.7023072e-06 -1.5449126e-06 3.2708537e-07 -0.0065577473 0 4960500 -0.0065577495 -0.0065577495 -9.5361713e-07 -1.6708613e-06 -1.5163333e-06 3.2634319e-07 -0.0065577495 0 4960600 -0.0065577516 -0.0065577516 -9.3443143e-07 -1.640163e-06 -1.4884369e-06 3.2530563e-07 -0.0065577516 0 4960700 -0.0065577537 -0.0065577537 -9.1580028e-07 -1.6101928e-06 -1.4612054e-06 3.2399738e-07 -0.0065577537 0 4960800 -0.0065577558 -0.0065577558 -8.9770378e-07 -1.5809316e-06 -1.4346212e-06 3.2244149e-07 -0.0065577558 0 4960900 -0.0065577578 -0.0065577578 -8.8012285e-07 -1.5523609e-06 -1.4086671e-06 3.2065955e-07 -0.0065577578 0 4961000 -0.0065577598 -0.0065577598 -8.6303924e-07 -1.5244627e-06 -1.3833267e-06 3.1867167e-07 -0.0065577598 0 4961100 -0.0065577617 -0.0065577617 -8.4643546e-07 -1.4972195e-06 -1.3585836e-06 3.1649669e-07 -0.0065577617 0 4961200 -0.0065577636 -0.0065577636 -8.3029473e-07 -1.4706141e-06 -1.3344223e-06 3.1415219e-07 -0.0065577636 0 4961300 -0.0065577654 -0.0065577654 -8.1460099e-07 -1.4446301e-06 -1.3108275e-06 3.1165456e-07 -0.0065577654 0 4961400 -0.0065577672 -0.0065577672 -7.9933882e-07 -1.4192512e-06 -1.2877843e-06 3.0901909e-07 -0.0065577672 0 4961500 -0.006557769 -0.006557769 -7.8449342e-07 -1.394462e-06 -1.2652784e-06 3.0626007e-07 -0.006557769 0 4961600 -0.0065577707 -0.0065577707 -7.7005062e-07 -1.3702469e-06 -1.2432957e-06 3.0339078e-07 -0.0065577707 0 4961700 -0.0065577724 -0.0065577724 -7.559968e-07 -1.3465914e-06 -1.2218226e-06 3.0042359e-07 -0.0065577724 0 4961800 -0.006557774 -0.006557774 -7.4231889e-07 -1.3234808e-06 -1.2008459e-06 2.9737006e-07 -0.006557774 0 4961900 -0.0065577757 -0.0065577757 -7.2900433e-07 -1.3009013e-06 -1.1803526e-06 2.9424091e-07 -0.0065577757 0 4962000 -0.0065577773 -0.0065577773 -7.1604108e-07 -1.278839e-06 -1.1603303e-06 2.910461e-07 -0.0065577773 0 4962100 -0.0065577788 -0.0065577788 -7.0341756e-07 -1.2572808e-06 -1.1407668e-06 2.8779492e-07 -0.0065577788 0 4962200 -0.0065577804 -0.0065577804 -6.9112265e-07 -1.2362137e-06 -1.1216502e-06 2.8449592e-07 -0.0065577804 0 4962300 -0.0065577819 -0.0065577819 -6.7914562e-07 -1.2156251e-06 -1.1029689e-06 2.8115716e-07 -0.0065577819 0 4962400 -0.0065577833 -0.0065577833 -6.6747624e-07 -1.1955028e-06 -1.0847119e-06 2.7778599e-07 -0.0065577833 0 4962500 -0.0065577848 -0.0065577848 -6.5610459e-07 -1.1758349e-06 -1.0668681e-06 2.7438928e-07 -0.0065577848 0 4962600 -0.0065577862 -0.0065577862 -6.4502117e-07 -1.1566098e-06 -1.0494271e-06 2.7097338e-07 -0.0065577862 0 4962700 -0.0065577876 -0.0065577876 -6.3421682e-07 -1.1378163e-06 -1.0323784e-06 2.6754415e-07 -0.0065577876 0 4962800 -0.006557789 -0.006557789 -6.2368275e-07 -1.1194432e-06 -1.015712e-06 2.6410698e-07 -0.006557789 0 4962900 -0.0065577904 -0.0065577904 -6.1341048e-07 -1.1014801e-06 -9.9941822e-07 2.606669e-07 -0.0065577904 0 4963000 -0.0065577917 -0.0065577917 -6.0339184e-07 -1.0839165e-06 -9.8348754e-07 2.5722849e-07 -0.0065577917 0 4963100 -0.006557793 -0.006557793 -5.9361898e-07 -1.0667422e-06 -9.6791069e-07 2.5379597e-07 -0.006557793 0 4963200 -0.0065577943 -0.0065577943 -5.8408432e-07 -1.0499475e-06 -9.5267872e-07 2.5037323e-07 -0.0065577943 0 4963300 -0.0065577956 -0.0065577956 -5.7478058e-07 -1.0335227e-06 -9.3778286e-07 2.4696385e-07 -0.0065577956 0 4963400 -0.0065577968 -0.0065577968 -5.6570072e-07 -1.0174586e-06 -9.2321461e-07 2.4357109e-07 -0.0065577968 0 4963500 -0.006557798 -0.006557798 -5.5683799e-07 -1.0017461e-06 -9.0896571e-07 2.4019788e-07 -0.006557798 0 4963600 -0.0065577992 -0.0065577992 -5.4818581e-07 -9.8637636e-07 -8.9502807e-07 2.3684699e-07 -0.0065577992 0 4963700 -0.0065578004 -0.0065578004 -5.3973794e-07 -9.7134077e-07 -8.813939e-07 2.3352086e-07 -0.0065578004 0 4963800 -0.0065578016 -0.0065578016 -5.3148826e-07 -9.5663096e-07 -8.6805553e-07 2.3022173e-07 -0.0065578016 0 4963900 -0.0065578027 -0.0065578027 -5.2343092e-07 -9.4223882e-07 -8.5500557e-07 2.2695163e-07 -0.0065578027 0 4964000 -0.0065578039 -0.0065578039 -5.1556027e-07 -9.2815641e-07 -8.4223678e-07 2.2371237e-07 -0.0065578039 0 4964100 -0.006557805 -0.006557805 -5.0787085e-07 -9.1437602e-07 -8.2974213e-07 2.2050558e-07 -0.006557805 0 4964200 -0.0065578061 -0.0065578061 -5.003574e-07 -9.0089014e-07 -8.1751479e-07 2.1733275e-07 -0.0065578061 0 4964300 -0.0065578072 -0.0065578072 -4.9301481e-07 -8.8769147e-07 -8.0554811e-07 2.1419515e-07 -0.0065578072 0 4964400 -0.0065578083 -0.0065578083 -4.8583818e-07 -8.7477288e-07 -7.9383559e-07 2.1109395e-07 -0.0065578083 0 4964500 -0.0065578093 -0.0065578093 -4.7882276e-07 -8.6212747e-07 -7.8237094e-07 2.0803012e-07 -0.0065578093 0 4964600 -0.0065578104 -0.0065578104 -4.7196397e-07 -8.4974847e-07 -7.7114801e-07 2.0500458e-07 -0.0065578104 0 4964700 -0.0065578114 -0.0065578114 -4.6525737e-07 -8.3762932e-07 -7.6016083e-07 2.0201805e-07 -0.0065578114 0 4964800 -0.0065578124 -0.0065578124 -4.5869868e-07 -8.2576364e-07 -7.4940359e-07 1.9907119e-07 -0.0065578124 0 4964900 -0.0065578134 -0.0065578134 -4.5228376e-07 -8.141452e-07 -7.3887063e-07 1.9616453e-07 -0.0065578134 0 4965000 -0.0065578144 -0.0065578144 -4.4600861e-07 -8.0276793e-07 -7.2855641e-07 1.9329852e-07 -0.0065578144 0 4965100 -0.0065578154 -0.0065578154 -4.3986936e-07 -7.9162596e-07 -7.1845561e-07 1.904735e-07 -0.0065578154 0 4965200 -0.0065578163 -0.0065578163 -4.3386226e-07 -7.8071352e-07 -7.0856298e-07 1.8768973e-07 -0.0065578163 0 4965300 -0.0065578173 -0.0065578173 -4.2798369e-07 -7.7002504e-07 -6.9887343e-07 1.849474e-07 -0.0065578173 0 4965400 -0.0065578182 -0.0065578182 -4.2223013e-07 -7.5955504e-07 -6.8938202e-07 1.8224666e-07 -0.0065578182 0 4965500 -0.0065578192 -0.0065578192 -4.1659822e-07 -7.4929825e-07 -6.8008394e-07 1.7958753e-07 -0.0065578192 0 4965600 -0.0065578201 -0.0065578201 -4.1108465e-07 -7.3924948e-07 -6.7097448e-07 1.7697001e-07 -0.0065578201 0 4965700 -0.006557821 -0.006557821 -4.0568625e-07 -7.2940373e-07 -6.6204908e-07 1.7439406e-07 -0.006557821 0 4965800 -0.0065578219 -0.0065578219 -4.0039995e-07 -7.1975609e-07 -6.5330329e-07 1.7185953e-07 -0.0065578219 0 4965900 -0.0065578227 -0.0065578227 -3.9522276e-07 -7.1030179e-07 -6.4473278e-07 1.693663e-07 -0.0065578227 0 4966000 -0.0065578236 -0.0065578236 -3.9015179e-07 -7.0103619e-07 -6.3633333e-07 1.6691414e-07 -0.0065578236 0 4966100 -0.0065578245 -0.0065578245 -3.8518426e-07 -6.9195475e-07 -6.2810082e-07 1.645028e-07 -0.0065578245 0 4966200 -0.0065578253 -0.0065578253 -3.8031744e-07 -6.8305308e-07 -6.2003128e-07 1.6213204e-07 -0.0065578253 0 4966300 -0.0065578262 -0.0065578262 -3.7554872e-07 -6.743269e-07 -6.1212079e-07 1.5980151e-07 -0.0065578262 0 4966400 -0.006557827 -0.006557827 -3.7087555e-07 -6.65772e-07 -6.0436555e-07 1.575109e-07 -0.006557827 0 4966500 -0.0065578278 -0.0065578278 -3.6629547e-07 -6.5738435e-07 -5.9676189e-07 1.5525983e-07 -0.0065578278 0 4966600 -0.0065578286 -0.0065578286 -3.6180608e-07 -6.4915996e-07 -5.8930619e-07 1.5304791e-07 -0.0065578286 0 4966683 -0.0065578293 -0.0065578293 -3.5814709e-07 -6.4245492e-07 -5.8322783e-07 1.5124147e-07 -0.0065578293 0 Loop time of 45.685 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655758635102 -0.00655782930493 -0.00655782931295 Force two-norm initial, final = 3.58179e-05 2.83143e-06 Force max component initial, final = 3.34368e-05 6.99532e-07 Final line search alpha, max atom move = 1 6.99532e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.198 | 41.198 | 41.198 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2244 | 1.2244 | 1.2244 | 0.0 | 2.68 Output | 0.003494 | 0.003494 | 0.003494 | 0.0 | 0.01 Modify | 0.072397 | 0.072397 | 0.072397 | 0.0 | 0.16 Other | | 3.187 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4966683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4966683 -0.0065605158 -0.0065605158 -0.0036569402 0.0034726887 -0.0021446668 -0.012298843 -0.0065605158 0 4966700 -0.0065605239 -0.0065605239 -0.00032072526 0.0018968446 -0.00018347151 -0.0026755489 -0.0065605239 0 4966800 -0.006560532 -0.006560532 -2.1859849e-06 1.4235378e-06 -6.1360877e-06 -1.8454048e-06 -0.006560532 0 4966900 -0.0065605394 -0.0065605394 -2.1234132e-06 -2.0192618e-06 -3.7028075e-06 -6.4817019e-07 -0.0065605394 0 4967000 -0.0065605464 -0.0065605464 -2.0641357e-06 -1.9832115e-06 -3.6168552e-06 -5.9234032e-07 -0.0065605464 0 4967100 -0.0065605532 -0.0065605532 -2.0071335e-06 -1.9399854e-06 -3.5406769e-06 -5.4073835e-07 -0.0065605532 0 4967200 -0.0065605598 -0.0065605598 -1.9523021e-06 -1.8979273e-06 -3.4664471e-06 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-5.3374591e-07 -9.776581e-07 6.3586407e-08 -0.0065607634 0 4974500 -0.0065607648 -0.0065607648 -4.7616154e-07 -5.2651328e-07 -9.6417995e-07 6.2208625e-08 -0.0065607648 0 4974600 -0.0065607661 -0.0065607661 -4.6985751e-07 -5.1942992e-07 -9.5098037e-07 6.0837745e-08 -0.0065607661 0 4974700 -0.0065607674 -0.0065607674 -4.6368985e-07 -5.1249214e-07 -9.380526e-07 5.9475179e-08 -0.0065607674 0 4974800 -0.0065607687 -0.0065607687 -4.5765471e-07 -5.0569634e-07 -9.2539004e-07 5.8122264e-08 -0.0065607687 0 4974900 -0.0065607699 -0.0065607699 -4.5174839e-07 -4.9903907e-07 -9.1298628e-07 5.6780192e-08 -0.0065607699 0 4975000 -0.0065607712 -0.0065607712 -4.4596731e-07 -4.9251692e-07 -9.0083506e-07 5.5450045e-08 -0.0065607712 0 4975100 -0.0065607724 -0.0065607724 -4.40308e-07 -4.8612655e-07 -8.8893029e-07 5.4132828e-08 -0.0065607724 0 4975200 -0.0065607737 -0.0065607737 -4.3476714e-07 -4.798648e-07 -8.7726602e-07 5.2829414e-08 -0.0065607737 0 4975300 -0.0065607749 -0.0065607749 -4.2934148e-07 -4.7372853e-07 -8.658365e-07 5.1540591e-08 -0.0065607749 0 4975400 -0.0065607761 -0.0065607761 -4.2402788e-07 -4.6771467e-07 -8.5463607e-07 5.0267088e-08 -0.0065607761 0 4975500 -0.0065607773 -0.0065607773 -4.1882333e-07 -4.6182029e-07 -8.4365926e-07 4.9009541e-08 -0.0065607773 0 4975600 -0.0065607785 -0.0065607785 -4.137249e-07 -4.5604249e-07 -8.3290072e-07 4.7768499e-08 -0.0065607785 0 4975700 -0.0065607796 -0.0065607796 -4.0872975e-07 -4.5037846e-07 -8.2235525e-07 4.6544465e-08 -0.0065607796 0 4975800 -0.0065607808 -0.0065607808 -4.0383513e-07 -4.4482548e-07 -8.1201777e-07 4.5337878e-08 -0.0065607808 0 4975900 -0.0065607819 -0.0065607819 -3.9903839e-07 -4.3938089e-07 -8.0188337e-07 4.4149081e-08 -0.0065607819 0 4976000 -0.006560783 -0.006560783 -3.9433696e-07 -4.340421e-07 -7.9194721e-07 4.297843e-08 -0.006560783 0 4976100 -0.0065607842 -0.0065607842 -3.8972834e-07 -4.2880658e-07 -7.8220459e-07 4.1826156e-08 -0.0065607842 0 4976200 -0.0065607853 -0.0065607853 -3.8521012e-07 -4.2367188e-07 -7.7265098e-07 4.06925e-08 -0.0065607853 0 4976300 -0.0065607864 -0.0065607864 -3.8077996e-07 -4.1863561e-07 -7.6328191e-07 3.957763e-08 -0.0065607864 0 4976400 -0.0065607874 -0.0065607874 -3.764356e-07 -4.1369546e-07 -7.5409303e-07 3.8481675e-08 -0.0065607874 0 4976500 -0.0065607885 -0.0065607885 -3.7217484e-07 -4.0884913e-07 -7.4508014e-07 3.7404747e-08 -0.0065607885 0 4976600 -0.0065607896 -0.0065607896 -3.6799556e-07 -4.0409445e-07 -7.3623912e-07 3.6346889e-08 -0.0065607896 0 4976683 -0.0065607905 -0.0065607905 -3.6458714e-07 -4.0021612e-07 -7.290287e-07 3.5483386e-08 -0.0065607905 0 Loop time of 45.5056 on 1 procs for 10000 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656051577233 -0.00656079044733 -0.00656079045782 Force two-norm initial, final = 3.53544e-05 3.23851e-06 Force max component initial, final = 3.24935e-05 7.79345e-07 Final line search alpha, max atom move = 1 7.79345e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.987 | 40.987 | 40.987 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95903 | 0.95903 | 0.95903 | 0.0 | 2.11 Output | 0.0035243 | 0.0035243 | 0.0035243 | 0.0 | 0.01 Modify | 0.060107 | 0.060107 | 0.060107 | 0.0 | 0.13 Other | | 3.496 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4976683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4976683 -0.0065632984 -0.0065632984 -0.0033745593 0.002970972 -0.0021659275 -0.010928722 -0.0065632984 0 4976700 -0.006563305 -0.006563305 -0.00029484736 0.0016943278 -0.0002180731 -0.0023607968 -0.006563305 0 4976800 -0.0065633122 -0.0065633122 -1.7995788e-06 2.7243449e-06 -6.2449918e-06 -1.8780896e-06 -0.0065633122 0 4976900 -0.0065633188 -0.0065633188 -1.7491788e-06 -4.8012925e-07 -3.97601e-06 -7.9139722e-07 -0.0065633188 0 4977000 -0.0065633252 -0.0065633252 -1.7018445e-06 -4.7541152e-07 -3.8872411e-06 -7.4288095e-07 -0.0065633252 0 4977100 -0.0065633314 -0.0065633314 -1.6563334e-06 -4.6339023e-07 -3.8076554e-06 -6.9795467e-07 -0.0065633314 0 4977200 -0.0065633373 -0.0065633373 -1.6125598e-06 -4.5180499e-07 -3.7300593e-06 -6.5581519e-07 -0.0065633373 0 4977300 -0.0065633431 -0.0065633431 -1.570444e-06 -4.406555e-07 -3.6543798e-06 -6.162966e-07 -0.0065633431 0 4977400 -0.0065633487 -0.0065633487 -1.5299102e-06 -4.2992171e-07 -3.5805657e-06 -5.7924325e-07 -0.0065633487 0 4977500 -0.0065633541 -0.0065633541 -1.4908868e-06 -4.1958457e-07 -3.5085673e-06 -5.4450859e-07 -0.0065633541 0 4977600 -0.0065633593 -0.0065633593 -1.4533057e-06 -4.0962601e-07 -3.4383364e-06 -5.1195458e-07 -0.0065633593 0 4977700 -0.0065633644 -0.0065633644 -1.4171021e-06 -4.000289e-07 -3.3698262e-06 -4.8145129e-07 -0.0065633644 0 4977800 -0.0065633693 -0.0065633693 -1.3822148e-06 -3.9077698e-07 -3.3029912e-06 -4.5287632e-07 -0.0065633693 0 4977900 -0.0065633741 -0.0065633741 -1.3485855e-06 -3.8185482e-07 -3.2377872e-06 -4.2611441e-07 -0.0065633741 0 4978000 -0.0065633787 -0.0065633787 -1.3161587e-06 -3.7324778e-07 -3.1741712e-06 -4.0105705e-07 -0.0065633787 0 4978100 -0.0065633832 -0.0065633832 -1.2848818e-06 -3.6494196e-07 -3.1121014e-06 -3.7760205e-07 -0.0065633832 0 4978200 -0.0065633876 -0.0065633876 -1.2547049e-06 -3.5692416e-07 -3.0515374e-06 -3.5565319e-07 -0.0065633876 0 4978300 -0.0065633919 -0.0065633919 -1.2255805e-06 -3.4918185e-07 -2.9924397e-06 -3.3511985e-07 -0.0065633919 0 4978400 -0.006563396 -0.006563396 -1.1974633e-06 -3.4170312e-07 -2.9347699e-06 -3.1591675e-07 -0.006563396 0 4978500 -0.0065634 -0.0065634 -1.1703103e-06 -3.3447666e-07 -2.8784907e-06 -2.9796354e-07 -0.0065634 0 4978600 -0.006563404 -0.006563404 -1.1440808e-06 -3.2749169e-07 -2.823566e-06 -2.8118461e-07 -0.006563404 0 4978700 -0.0065634078 -0.0065634078 -1.1187357e-06 -3.2073799e-07 -2.7699605e-06 -2.6550876e-07 -0.0065634078 0 4978800 -0.0065634115 -0.0065634115 -1.0942382e-06 -3.1420585e-07 -2.7176398e-06 -2.5086897e-07 -0.0065634115 0 4978900 -0.0065634151 -0.0065634151 -1.0705529e-06 -3.07886e-07 -2.6665706e-06 -2.3720211e-07 -0.0065634151 0 4979000 -0.0065634187 -0.0065634187 -1.0476464e-06 -3.0176964e-07 -2.6167206e-06 -2.244488e-07 -0.0065634187 0 4979100 -0.0065634221 -0.0065634221 -1.0254865e-06 -2.9584838e-07 -2.5680581e-06 -2.1255311e-07 -0.0065634221 0 4979200 -0.0065634255 -0.0065634255 -1.0040431e-06 -2.9011426e-07 -2.5205525e-06 -2.0146241e-07 -0.0065634255 0 4979300 -0.0065634288 -0.0065634288 -9.8328691e-07 -2.8455968e-07 -2.4741739e-06 -1.9112715e-07 -0.0065634288 0 4979400 -0.006563432 -0.006563432 -9.6319043e-07 -2.7917739e-07 -2.4288932e-06 -1.8150072e-07 -0.006563432 0 4979500 -0.0065634352 -0.0065634352 -9.4372729e-07 -2.739605e-07 -2.3846822e-06 -1.7253921e-07 -0.0065634352 0 4979600 -0.0065634382 -0.0065634382 -9.2487235e-07 -2.6890246e-07 -2.3415133e-06 -1.6420134e-07 -0.0065634382 0 4979700 -0.0065634413 -0.0065634413 -9.0660166e-07 -2.6399699e-07 -2.2993597e-06 -1.5644824e-07 -0.0065634413 0 4979800 -0.0065634442 -0.0065634442 -8.8889234e-07 -2.5923813e-07 -2.2581955e-06 -1.4924336e-07 -0.0065634442 0 4979900 -0.0065634471 -0.0065634471 -8.7172257e-07 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-7.3832791e-07 -2.1857917e-07 -1.8957067e-06 -1.0069789e-07 -0.0065634706 0 4980900 -0.006563473 -0.006563473 -7.2554898e-07 -2.1510852e-07 -1.8638911e-06 -9.7647354e-08 -0.006563473 0 4981000 -0.0065634753 -0.0065634753 -7.1312523e-07 -2.1173078e-07 -1.8328012e-06 -9.4843702e-08 -0.0065634753 0 4981100 -0.0065634776 -0.0065634776 -7.0104399e-07 -2.0844266e-07 -1.8024188e-06 -9.2270518e-08 -0.0065634776 0 4981200 -0.0065634799 -0.0065634799 -6.8929307e-07 -2.0524101e-07 -1.7727259e-06 -8.9912356e-08 -0.0065634799 0 4981300 -0.0065634821 -0.0065634821 -6.7786085e-07 -2.021228e-07 -1.7437051e-06 -8.7754709e-08 -0.0065634821 0 4981400 -0.0065634843 -0.0065634843 -6.6673617e-07 -1.9908513e-07 -1.7153394e-06 -8.5783963e-08 -0.0065634843 0 4981500 -0.0065634864 -0.0065634864 -6.5590831e-07 -1.9612524e-07 -1.6876124e-06 -8.3987294e-08 -0.0065634864 0 4981600 -0.0065634885 -0.0065634885 -6.4536704e-07 -1.9324045e-07 -1.6605079e-06 -8.235272e-08 -0.0065634885 0 4981700 -0.0065634906 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-7.2141205e-08 -0.0065635486 0 4985300 -0.00656355 -0.00656355 -3.9178738e-07 -1.2247442e-07 -9.8058281e-07 -7.2304916e-08 -0.00656355 0 4985400 -0.0065635513 -0.0065635513 -3.8740824e-07 -1.2121985e-07 -9.6853615e-07 -7.2468722e-08 -0.0065635513 0 4985500 -0.0065635526 -0.0065635526 -3.8311549e-07 -1.1998854e-07 -9.5672606e-07 -7.2631862e-08 -0.0065635526 0 4985600 -0.006563554 -0.006563554 -3.7890684e-07 -1.1877989e-07 -9.4514697e-07 -7.2793648e-08 -0.006563554 0 4985700 -0.0065635553 -0.0065635553 -3.7478006e-07 -1.1759334e-07 -9.3379337e-07 -7.2953455e-08 -0.0065635553 0 4985800 -0.0065635565 -0.0065635565 -3.7073299e-07 -1.1642832e-07 -9.2265997e-07 -7.3110684e-08 -0.0065635565 0 4985900 -0.0065635578 -0.0065635578 -3.6676356e-07 -1.1528427e-07 -9.1174156e-07 -7.3264837e-08 -0.0065635578 0 4986000 -0.0065635591 -0.0065635591 -3.6286974e-07 -1.1416068e-07 -9.0103311e-07 -7.3415438e-08 -0.0065635591 0 4986100 -0.0065635603 -0.0065635603 -3.5904959e-07 -1.1305705e-07 -8.9052966e-07 -7.3562058e-08 -0.0065635603 0 4986200 -0.0065635616 -0.0065635616 -3.553012e-07 -1.1197287e-07 -8.8022643e-07 -7.3704295e-08 -0.0065635616 0 4986300 -0.0065635628 -0.0065635628 -3.5162274e-07 -1.1090766e-07 -8.7011875e-07 -7.3841824e-08 -0.0065635628 0 4986400 -0.006563564 -0.006563564 -3.4801245e-07 -1.0986097e-07 -8.6020205e-07 -7.3974334e-08 -0.006563564 0 4986500 -0.0065635652 -0.0065635652 -3.4446859e-07 -1.0883233e-07 -8.5047189e-07 -7.4101545e-08 -0.0065635652 0 4986600 -0.0065635664 -0.0065635664 -3.4098949e-07 -1.0782132e-07 -8.4092395e-07 -7.4223214e-08 -0.0065635664 0 4986683 -0.0065635674 -0.0065635674 -3.3814987e-07 -1.0699527e-07 -8.3313451e-07 -7.4319848e-08 -0.0065635674 0 Loop time of 43.9968 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656329844611 -0.00656356740471 -0.00656356741657 Force two-norm initial, final = 3.15781e-05 3.44338e-06 Force max component initial, final = 2.88653e-05 8.02432e-07 Final line search alpha, max atom move = 1 8.02432e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90266 | 0.90266 | 0.90266 | 0.0 | 2.05 Output | 0.023885 | 0.023885 | 0.023885 | 0.0 | 0.05 Modify | 0.068154 | 0.068154 | 0.068154 | 0.0 | 0.15 Other | | 3.44 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4986683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4986683 -0.0065654448 -0.0065654448 -0.0024829313 0.0026744833 -0.0020281589 -0.0080951182 -0.0065654448 0 4986700 -0.0065654487 -0.0065654487 -0.00021639402 0.0014305635 -0.00032313728 -0.0017566083 -0.0065654487 0 4986800 -0.0065654538 -0.0065654538 -1.2202439e-06 3.5376883e-06 -5.7906851e-06 -1.4077348e-06 -0.0065654538 0 4986900 -0.0065654584 -0.0065654584 -1.1882416e-06 6.4908205e-07 -3.6430793e-06 -5.7072768e-07 -0.0065654584 0 4987000 -0.0065654628 -0.0065654628 -1.1587009e-06 6.3063017e-07 -3.5636477e-06 -5.4308501e-07 -0.0065654628 0 4987100 -0.0065654672 -0.0065654672 -1.1302726e-06 6.1942295e-07 -3.4925557e-06 -5.1768494e-07 -0.0065654672 0 4987200 -0.0065654714 -0.0065654714 -1.1029034e-06 6.0838698e-07 -3.4232369e-06 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-0.0065656532 0 4996300 -0.0065656543 -0.0065656543 -2.8757e-07 1.3704284e-07 -8.6100857e-07 -1.3874427e-07 -0.0065656543 0 4996400 -0.0065656555 -0.0065656555 -2.8503166e-07 1.3532411e-07 -8.5198446e-07 -1.3843464e-07 -0.0065656555 0 4996500 -0.0065656566 -0.0065656566 -2.8253661e-07 1.3363921e-07 -8.4312586e-07 -1.3812319e-07 -0.0065656566 0 4996600 -0.0065656578 -0.0065656578 -2.800838e-07 1.3198735e-07 -8.3442891e-07 -1.3780986e-07 -0.0065656578 0 4996683 -0.0065656587 -0.0065656587 -2.7807932e-07 1.3064087e-07 -8.2733055e-07 -1.3754827e-07 -0.0065656587 0 Loop time of 43.948 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065654447803 -0.0065656586842 -0.00656565869544 Force two-norm initial, final = 2.41598e-05 3.35262e-06 Force max component initial, final = 2.13755e-05 7.44935e-07 Final line search alpha, max atom move = 1 7.44935e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.526 | 39.526 | 39.526 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98347 | 0.98347 | 0.98347 | 0.0 | 2.24 Output | 0.044262 | 0.044262 | 0.044262 | 0.0 | 0.10 Modify | 0.084548 | 0.084548 | 0.084548 | 0.0 | 0.19 Other | | 3.309 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4996683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4996683 -0.0065665502 -0.0065665502 -0.0011473313 0.0021061584 -0.0017151844 -0.0038329678 -0.0065665502 0 4996700 -0.0065665515 -0.0065665515 -0.00010000277 0.00097968719 -0.00043870631 -0.00084098919 -0.0065665515 0 4996800 -0.0065665538 -0.0065665538 -5.9929992e-07 3.0231281e-06 -4.1939462e-06 -6.2708168e-07 -0.0065665538 0 4996900 -0.006566556 -0.006566556 -5.8648613e-07 8.2119331e-07 -2.3833408e-06 -1.9731093e-07 -0.006566556 0 4997000 -0.0065665581 -0.0065665581 -5.752879e-07 8.000885e-07 -2.3336834e-06 -1.9226882e-07 -0.0065665581 0 4997100 -0.0065665601 -0.0065665601 -5.6446187e-07 7.8492876e-07 -2.290351e-06 -1.8796334e-07 -0.0065665601 0 4997200 -0.0065665622 -0.0065665622 -5.5398958e-07 7.7012834e-07 -2.2481101e-06 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-1.3437417e-07 -0.0065666751 0 5006300 -0.0065666759 -0.0065666759 -2.0011802e-07 2.0803641e-07 -6.7428876e-07 -1.341017e-07 -0.0065666759 0 5006400 -0.0065666768 -0.0065666768 -1.9875732e-07 2.0601402e-07 -6.684605e-07 -1.338255e-07 -0.0065666768 0 5006500 -0.0065666777 -0.0065666777 -1.9741625e-07 2.0402813e-07 -6.627312e-07 -1.3354569e-07 -0.0065666777 0 5006600 -0.0065666786 -0.0065666786 -1.9609438e-07 2.0207785e-07 -6.5709861e-07 -1.3326237e-07 -0.0065666786 0 5006683 -0.0065666793 -0.0065666793 -1.9501149e-07 2.0048559e-07 -6.5249542e-07 -1.3302464e-07 -0.0065666793 0 Loop time of 43.9343 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656655018693 -0.00656667925803 -0.00656667926663 Force two-norm initial, final = 1.32638e-05 2.93286e-06 Force max component initial, final = 1.01192e-05 5.93671e-07 Final line search alpha, max atom move = 1 5.93671e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.786 | 39.786 | 39.786 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0769 | 1.0769 | 1.0769 | 0.0 | 2.45 Output | 0.0035164 | 0.0035164 | 0.0035164 | 0.0 | 0.01 Modify | 0.031287 | 0.031287 | 0.031287 | 0.0 | 0.07 Other | | 3.037 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5006683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5006683 -0.0065662944 -0.0065662944 0.0005396664 0.0012782634 -0.0012362134 0.0015769493 -0.0065662944 0 5006700 -0.0065662948 -0.0065662948 4.6043002e-05 0.00036410154 -0.00055019449 0.00032422195 -0.0065662948 0 5006800 -0.0065662956 -0.0065662956 -1.0514207e-07 1.1341061e-06 -1.3017473e-06 -1.4778506e-07 -0.0065662956 0 5006900 -0.0065662964 -0.0065662964 -1.051245e-07 -3.3187897e-08 -4.9719915e-08 -2.3246568e-07 -0.0065662964 0 5007000 -0.0065662972 -0.0065662972 -1.0572183e-07 -3.1644492e-08 -5.6966708e-08 -2.2855428e-07 -0.0065662972 0 5007100 -0.0065662979 -0.0065662979 -1.0629665e-07 -2.6939457e-08 -6.7101539e-08 -2.2484895e-07 -0.0065662979 0 5007200 -0.0065662987 -0.0065662987 -1.0684722e-07 -2.2387157e-08 -7.6890671e-08 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-1.0034332e-07 -0.006566354 0 5016300 -0.0065663546 -0.0065663546 -1.0306444e-07 9.0515e-08 -2.9984878e-07 -9.9859552e-08 -0.0065663546 0 5016400 -0.0065663551 -0.0065663551 -1.0279825e-07 9.0492314e-08 -2.9950485e-07 -9.9382225e-08 -0.0065663551 0 5016500 -0.0065663556 -0.0065663556 -1.0253152e-07 9.046238e-08 -2.9914576e-07 -9.8911189e-08 -0.0065663556 0 5016600 -0.0065663561 -0.0065663561 -1.022643e-07 9.0425473e-08 -2.9877205e-07 -9.8446316e-08 -0.0065663561 0 5016683 -0.0065663565 -0.0065663565 -1.0204217e-07 9.0389724e-08 -2.9845119e-07 -9.806503e-08 -0.0065663565 0 Loop time of 43.889 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656629444727 -0.00656635650891 -0.00656635651399 Force two-norm initial, final = 6.86849e-06 2.25366e-06 Force max component initial, final = 4.16282e-06 4.42798e-07 Final line search alpha, max atom move = 1 4.42798e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.928 | 39.928 | 39.928 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1025 | 1.1025 | 1.1025 | 0.0 | 2.51 Output | 0.0033979 | 0.0033979 | 0.0033979 | 0.0 | 0.01 Modify | 0.063882 | 0.063882 | 0.063882 | 0.0 | 0.15 Other | | 2.791 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5016683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5016683 -0.0065645812 -0.0065645812 0.0023582045 0.00027334827 -0.00065155811 0.0074528235 -0.0065645812 0 5016700 -0.0065645837 -0.0065645837 0.00020297985 -0.00033910218 -0.00064017302 0.0015882148 -0.0065645837 0 5016800 -0.0065645859 -0.0065645859 1.8088754e-07 -1.2370284e-06 2.5323151e-06 -7.5262406e-07 -0.0065645859 0 5016900 -0.0065645878 -0.0065645878 1.794612e-07 -1.1797548e-06 3.0672811e-06 -1.3491427e-06 -0.0065645878 0 5017000 -0.0065645897 -0.0065645897 1.7845921e-07 -1.14381e-06 2.9778781e-06 -1.2986904e-06 -0.0065645897 0 5017100 -0.0065645914 -0.0065645914 1.7717156e-07 -1.1085039e-06 2.8903533e-06 -1.2503347e-06 -0.0065645914 0 5017200 -0.0065645931 -0.0065645931 1.7562725e-07 -1.0744152e-06 2.8055242e-06 -1.2042272e-06 -0.0065645931 0 5017300 -0.0065645947 -0.0065645947 1.7385286e-07 -1.0414981e-06 2.7233046e-06 -1.1602478e-06 -0.0065645947 0 5017400 -0.0065645962 -0.0065645962 1.7187297e-07 -1.0097068e-06 2.6436091e-06 -1.1182834e-06 -0.0065645962 0 5017500 -0.0065645977 -0.0065645977 1.6971018e-07 -9.7899731e-07 2.5663554e-06 -1.0782276e-06 -0.0065645977 0 5017600 -0.0065645991 -0.0065645991 1.6738537e-07 -9.4932792e-07 2.4914639e-06 -1.0399799e-06 -0.0065645991 0 5017700 -0.0065646004 -0.0065646004 1.6491776e-07 -9.206586e-07 2.4188579e-06 -1.003446e-06 -0.0065646004 0 5017800 -0.0065646017 -0.0065646017 1.6232504e-07 -8.9295111e-07 2.348463e-06 -9.6853678e-07 -0.0065646017 0 5017900 -0.0065646029 -0.0065646029 1.5962347e-07 -8.6616887e-07 2.2802077e-06 -9.351684e-07 -0.0065646029 0 5018000 -0.0065646041 -0.0065646041 1.5682803e-07 -8.4027688e-07 2.2140227e-06 -9.0326173e-07 -0.0065646041 0 5018100 -0.0065646052 -0.0065646052 1.5395244e-07 -8.1524167e-07 2.1498412e-06 -8.7274221e-07 -0.0065646052 0 5018200 -0.0065646063 -0.0065646063 1.5100931e-07 -7.9103118e-07 2.0875986e-06 -8.4353948e-07 -0.0065646063 0 5018300 -0.0065646073 -0.0065646073 1.480102e-07 -7.676147e-07 2.0272324e-06 -8.1558714e-07 -0.0065646073 0 5018400 -0.0065646083 -0.0065646083 1.449657e-07 -7.4496287e-07 1.9686825e-06 -7.8882257e-07 -0.0065646083 0 5018500 -0.0065646093 -0.0065646093 1.4188547e-07 -7.230475e-07 1.9118905e-06 -7.6318664e-07 -0.0065646093 0 5018600 -0.0065646102 -0.0065646102 1.3877837e-07 -7.0184163e-07 1.8568003e-06 -7.386235e-07 -0.0065646102 0 5018700 -0.0065646111 -0.0065646111 1.3565246e-07 -6.8131941e-07 1.8033572e-06 -7.1508043e-07 -0.0065646111 0 5018800 -0.0065646119 -0.0065646119 1.3251512e-07 -6.61456e-07 1.751509e-06 -6.9250759e-07 -0.0065646119 0 5018900 -0.0065646128 -0.0065646128 1.2937303e-07 -6.4222764e-07 1.7012046e-06 -6.7085789e-07 -0.0065646128 0 5019000 -0.0065646136 -0.0065646136 1.2623226e-07 -6.2361154e-07 1.6523951e-06 -6.500868e-07 -0.0065646136 0 5019100 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-2.8153123e-07 7.3660794e-07 -3.0167859e-07 -0.0065646289 0 5021900 -0.0065646293 -0.0065646293 4.9076754e-08 -2.7386428e-07 7.156751e-07 -2.9458056e-07 -0.0065646293 0 5022000 -0.0065646297 -0.0065646297 4.7064663e-08 -2.6641657e-07 6.9532437e-07 -2.877138e-07 -0.0065646297 0 5022100 -0.0065646301 -0.0065646301 4.5095922e-08 -2.5918119e-07 6.7553823e-07 -2.8106928e-07 -0.0065646301 0 5022200 -0.0065646305 -0.0065646305 4.3170003e-08 -2.5215137e-07 6.5629973e-07 -2.7463835e-07 -0.0065646305 0 5022300 -0.0065646308 -0.0065646308 4.1286348e-08 -2.4532064e-07 6.3759246e-07 -2.6841277e-07 -0.0065646308 0 5022400 -0.0065646312 -0.0065646312 3.9444352e-08 -2.3868276e-07 6.194005e-07 -2.6238468e-07 -0.0065646312 0 5022500 -0.0065646315 -0.0065646315 3.7643418e-08 -2.3223168e-07 6.0170848e-07 -2.5654654e-07 -0.0065646315 0 5022600 -0.0065646319 -0.0065646319 3.5882913e-08 -2.2596156e-07 5.8450148e-07 -2.5089118e-07 -0.0065646319 0 5022700 -0.0065646323 -0.0065646323 3.4162205e-08 -2.1986676e-07 5.6776509e-07 -2.4541171e-07 -0.0065646323 0 5022800 -0.0065646326 -0.0065646326 3.2480628e-08 -2.1394186e-07 5.5148532e-07 -2.4010157e-07 -0.0065646326 0 5022900 -0.0065646329 -0.0065646329 3.0837531e-08 -2.0818158e-07 5.3564864e-07 -2.3495447e-07 -0.0065646329 0 5023000 -0.0065646333 -0.0065646333 2.9232224e-08 -2.0258085e-07 5.2024193e-07 -2.299644e-07 -0.0065646333 0 5023100 -0.0065646336 -0.0065646336 2.7664058e-08 -1.9713476e-07 5.0525253e-07 -2.2512559e-07 -0.0065646336 0 5023200 -0.0065646339 -0.0065646339 2.6132321e-08 -1.9183858e-07 4.906681e-07 -2.2043255e-07 -0.0065646339 0 5023300 -0.0065646343 -0.0065646343 2.4636351e-08 -1.8668771e-07 4.7647676e-07 -2.1588e-07 -0.0065646343 0 5023400 -0.0065646346 -0.0065646346 2.3175454e-08 -1.8167774e-07 4.6266697e-07 -2.1146286e-07 -0.0065646346 0 5023500 -0.0065646349 -0.0065646349 2.1748952e-08 -1.7680438e-07 4.4922755e-07 -2.0717631e-07 -0.0065646349 0 5023600 -0.0065646352 -0.0065646352 2.0356152e-08 -1.7206348e-07 4.3614765e-07 -2.0301571e-07 -0.0065646352 0 5023700 -0.0065646356 -0.0065646356 1.8996385e-08 -1.6745105e-07 4.2341682e-07 -1.9897661e-07 -0.0065646356 0 5023800 -0.0065646359 -0.0065646359 1.7668974e-08 -1.6296323e-07 4.1102488e-07 -1.9505473e-07 -0.0065646359 0 5023900 -0.0065646362 -0.0065646362 1.6373245e-08 -1.5859627e-07 3.9896198e-07 -1.9124598e-07 -0.0065646362 0 5024000 -0.0065646365 -0.0065646365 1.5108531e-08 -1.5434654e-07 3.8721858e-07 -1.8754645e-07 -0.0065646365 0 5024100 -0.0065646368 -0.0065646368 1.3874184e-08 -1.5021054e-07 3.7578544e-07 -1.8395235e-07 -0.0065646368 0 5024200 -0.0065646371 -0.0065646371 1.2669541e-08 -1.461849e-07 3.6465359e-07 -1.8046006e-07 -0.0065646371 0 5024300 -0.0065646374 -0.0065646374 1.1493959e-08 -1.4226634e-07 3.5381435e-07 -1.7706614e-07 -0.0065646374 0 5024400 -0.0065646377 -0.0065646377 1.0346802e-08 -1.3845167e-07 3.4325931e-07 -1.7376723e-07 -0.0065646377 0 5024500 -0.006564638 -0.006564638 9.2274468e-09 -1.3473785e-07 3.3298032e-07 -1.7056012e-07 -0.006564638 0 5024600 -0.0065646383 -0.0065646383 8.1352664e-09 -1.3112189e-07 3.2296944e-07 -1.6744175e-07 -0.0065646383 0 5024700 -0.0065646385 -0.0065646385 7.0696559e-09 -1.2760094e-07 3.1321906e-07 -1.6440915e-07 -0.0065646385 0 5024800 -0.0065646388 -0.0065646388 6.0300137e-09 -1.2417218e-07 3.0372171e-07 -1.6145949e-07 -0.0065646388 0 5024900 -0.0065646391 -0.0065646391 5.0157482e-09 -1.2083296e-07 2.9447021e-07 -1.5859e-07 -0.0065646391 0 5025000 -0.0065646394 -0.0065646394 4.0262821e-09 -1.1758065e-07 2.8545757e-07 -1.5579807e-07 -0.0065646394 0 5025100 -0.0065646397 -0.0065646397 3.0610293e-09 -1.1441273e-07 2.7667701e-07 -1.5308119e-07 -0.0065646397 0 5025200 -0.0065646399 -0.0065646399 2.1194484e-09 -1.1132676e-07 2.68122e-07 -1.5043689e-07 -0.0065646399 0 5025300 -0.0065646402 -0.0065646402 1.2009775e-09 -1.0832038e-07 2.5978616e-07 -1.4786285e-07 -0.0065646402 0 5025400 -0.0065646405 -0.0065646405 3.0506917e-10 -1.0539129e-07 2.516633e-07 -1.453568e-07 -0.0065646405 0 5025500 -0.0065646408 -0.0065646408 -5.6878721e-10 -1.0253727e-07 2.4374748e-07 -1.4291657e-07 -0.0065646408 0 5025600 -0.006564641 -0.006564641 -1.4211288e-09 -9.9756172e-08 2.3603286e-07 -1.4054007e-07 -0.006564641 0 5025700 -0.0065646413 -0.0065646413 -2.252457e-09 -9.7045918e-08 2.2851384e-07 -1.3822529e-07 -0.0065646413 0 5025800 -0.0065646416 -0.0065646416 -3.0632802e-09 -9.4404495e-08 2.2118494e-07 -1.3597029e-07 -0.0065646416 0 5025900 -0.0065646418 -0.0065646418 -3.8540768e-09 -9.1829936e-08 2.1404089e-07 -1.3377319e-07 -0.0065646418 0 5026000 -0.0065646421 -0.0065646421 -4.6253317e-09 -8.932035e-08 2.0707654e-07 -1.3163218e-07 -0.0065646421 0 5026100 -0.0065646424 -0.0065646424 -5.3775179e-09 -8.6873914e-08 2.0028691e-07 -1.2954555e-07 -0.0065646424 0 5026200 -0.0065646426 -0.0065646426 -6.1110755e-09 -8.4488826e-08 1.9366719e-07 -1.2751159e-07 -0.0065646426 0 5026300 -0.0065646429 -0.0065646429 -6.826477e-09 -8.216339e-08 1.8721266e-07 -1.255287e-07 -0.0065646429 0 5026400 -0.0065646432 -0.0065646432 -7.5241411e-09 -7.9895906e-08 1.8091881e-07 -1.2359532e-07 -0.0065646432 0 5026500 -0.0065646434 -0.0065646434 -8.2045085e-09 -7.7684783e-08 1.7478119e-07 -1.2170994e-07 -0.0065646434 0 5026600 -0.0065646437 -0.0065646437 -8.8680059e-09 -7.5528446e-08 1.6879555e-07 -1.1987112e-07 -0.0065646437 0 5026683 -0.0065646439 -0.0065646439 -9.4061745e-09 -7.3779186e-08 1.6393991e-07 -1.1837924e-07 -0.0065646439 0 Loop time of 43.924 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656458122245 -0.00656464387759 -0.00656464388014 Force two-norm initial, final = 2.02905e-05 1.59526e-06 Force max component initial, final = 1.96744e-05 3.1944e-07 Final line search alpha, max atom move = 1 3.1944e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.287 | 39.287 | 39.287 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1543 | 1.1543 | 1.1543 | 0.0 | 2.63 Output | 0.060496 | 0.060496 | 0.060496 | 0.0 | 0.14 Modify | 0.051644 | 0.051644 | 0.051644 | 0.0 | 0.12 Other | | 3.371 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5026683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5026683 -0.0065616068 -0.0065616068 0.0040153265 -0.00076217778 -6.1010369e-05 0.012869168 -0.0065616068 0 5026700 -0.0065616143 -0.0065616143 0.00034618118 -0.0010140471 -0.00069505057 0.0027476413 -0.0065616143 0 5026800 -0.0065616207 -0.0065616207 3.354229e-07 -2.6688439e-06 6.4486046e-06 -2.773492e-06 -0.0065616207 0 5026900 -0.0065616263 -0.0065616263 3.4142359e-07 -1.4549447e-06 6.2368528e-06 -3.7576373e-06 -0.0065616263 0 5027000 -0.0065616317 -0.0065616317 3.4882987e-07 -1.4042229e-06 6.0560122e-06 -3.6052997e-06 -0.0065616317 0 5027100 -0.0065616368 -0.0065616368 3.549593e-07 -1.3574848e-06 5.8824142e-06 -3.4600515e-06 -0.0065616368 0 5027200 -0.0065616416 -0.0065616416 3.5991989e-07 -1.3126592e-06 5.7144644e-06 -3.3220456e-06 -0.0065616416 0 5027300 -0.0065616462 -0.0065616462 3.6381362e-07 -1.2696492e-06 5.5519583e-06 -3.1908683e-06 -0.0065616462 0 5027400 -0.0065616505 -0.0065616505 3.6673469e-07 -1.2283679e-06 5.3947034e-06 -3.0661314e-06 -0.0065616505 0 5027500 -0.0065616546 -0.0065616546 3.6877012e-07 -1.1887331e-06 5.2425145e-06 -2.947471e-06 -0.0065616546 0 5027600 -0.0065616585 -0.0065616585 3.7000025e-07 -1.1506672e-06 5.0952136e-06 -2.8345456e-06 -0.0065616585 0 5027700 -0.0065616622 -0.0065616622 3.7049923e-07 -1.1140966e-06 4.9526293e-06 -2.727035e-06 -0.0065616622 0 5027800 -0.0065616657 -0.0065616657 3.7033548e-07 -1.0789519e-06 4.8145968e-06 -2.6246384e-06 -0.0065616657 0 5027900 -0.0065616691 -0.0065616691 3.6957213e-07 -1.0451673e-06 4.6809575e-06 -2.5270737e-06 -0.0065616691 0 5028000 -0.0065616723 -0.0065616723 3.682674e-07 -1.0126806e-06 4.5515586e-06 -2.4340758e-06 -0.0065616723 0 5028100 -0.0065616753 -0.0065616753 3.6647492e-07 -9.8143266e-07 4.4262531e-06 -2.3453957e-06 -0.0065616753 0 5028200 -0.0065616782 -0.0065616782 3.6424414e-07 -9.513677e-07 4.3048997e-06 -2.2607996e-06 -0.0065616782 0 5028300 -0.0065616809 -0.0065616809 3.6162058e-07 -9.2243274e-07 4.1873619e-06 -2.1800674e-06 -0.0065616809 0 5028400 -0.0065616835 -0.0065616835 3.5864616e-07 -8.9457755e-07 4.0735087e-06 -2.1029927e-06 -0.0065616835 0 5028500 -0.006561686 -0.006561686 3.5535944e-07 -8.6775449e-07 3.9632137e-06 -2.0293809e-06 -0.006561686 0 5028600 -0.0065616884 -0.0065616884 3.5179587e-07 -8.4191835e-07 3.8563552e-06 -1.9590492e-06 -0.0065616884 0 5028700 -0.0065616907 -0.0065616907 3.4798807e-07 -8.170262e-07 3.7528159e-06 -1.8918255e-06 -0.0065616907 0 5028800 -0.0065616929 -0.0065616929 3.4396594e-07 -7.9303731e-07 3.652483e-06 -1.8275479e-06 -0.0065616929 0 5028900 -0.0065616949 -0.0065616949 3.3975698e-07 -7.6991293e-07 3.5552476e-06 -1.7660638e-06 -0.0065616949 0 5029000 -0.0065616969 -0.0065616969 3.3538637e-07 -7.476163e-07 3.4610049e-06 -1.7072295e-06 -0.0065616969 0 5029100 -0.0065616988 -0.0065616988 3.3087722e-07 -7.2611241e-07 3.3696538e-06 -1.6509097e-06 -0.0065616988 0 5029200 -0.0065617006 -0.0065617006 3.2625068e-07 -7.0536801e-07 3.281097e-06 -1.5969769e-06 -0.0065617006 0 5029300 -0.0065617024 -0.0065617024 3.2152608e-07 -6.8535145e-07 3.1952406e-06 -1.5453109e-06 -0.0065617024 0 5029400 -0.006561704 -0.006561704 3.1672111e-07 -6.6603261e-07 3.111994e-06 -1.4957981e-06 -0.006561704 0 5029500 -0.0065617056 -0.0065617056 3.1185193e-07 -6.4738281e-07 3.0312702e-06 -1.4483316e-06 -0.0065617056 0 5029600 -0.0065617072 -0.0065617072 3.0693324e-07 -6.2937475e-07 2.952985e-06 -1.4028105e-06 -0.0065617072 0 5029700 -0.0065617086 -0.0065617086 3.0197846e-07 -6.119824e-07 2.8770572e-06 -1.3591394e-06 -0.0065617086 0 5029800 -0.00656171 -0.00656171 2.9699977e-07 -5.9518097e-07 2.8034087e-06 -1.3172284e-06 -0.00656171 0 5029900 -0.0065617114 -0.0065617114 2.9200826e-07 -5.7894683e-07 2.731964e-06 -1.2769924e-06 -0.0065617114 0 5030000 -0.0065617127 -0.0065617127 2.8701398e-07 -5.6325742e-07 2.6626505e-06 -1.2383511e-06 -0.0065617127 0 5030100 -0.006561714 -0.006561714 2.8202598e-07 -5.4809126e-07 2.5953979e-06 -1.2012287e-06 -0.006561714 0 5030200 -0.0065617152 -0.0065617152 2.7705249e-07 -5.3342781e-07 2.5301385e-06 -1.1655532e-06 -0.0065617152 0 5030300 -0.0065617163 -0.0065617163 2.7210091e-07 -5.1924747e-07 2.4668071e-06 -1.1312569e-06 -0.0065617163 0 5030400 -0.0065617174 -0.0065617174 2.6717788e-07 -5.0553155e-07 2.4053406e-06 -1.0982754e-06 -0.0065617174 0 5030500 -0.0065617185 -0.0065617185 2.6228934e-07 -4.9226217e-07 2.3456782e-06 -1.066548e-06 -0.0065617185 0 5030600 -0.0065617196 -0.0065617196 2.5744064e-07 -4.7942226e-07 2.2877612e-06 -1.036017e-06 -0.0065617196 0 5030700 -0.0065617206 -0.0065617206 2.5263651e-07 -4.669955e-07 2.2315331e-06 -1.006628e-06 -0.0065617206 0 5030800 -0.0065617215 -0.0065617215 2.4788115e-07 -4.5496627e-07 2.1769391e-06 -9.7832935e-07 -0.0065617215 0 5030900 -0.0065617225 -0.0065617225 2.4317828e-07 -4.4331968e-07 2.1239265e-06 -9.51072e-07 -0.0065617225 0 5031000 -0.0065617234 -0.0065617234 2.3853115e-07 -4.3204141e-07 2.0724444e-06 -9.2480957e-07 -0.0065617234 0 5031100 -0.0065617242 -0.0065617242 2.3394261e-07 -4.2111782e-07 2.0224437e-06 -8.9949802e-07 -0.0065617242 0 5031200 -0.0065617251 -0.0065617251 2.294151e-07 -4.1053583e-07 1.9738767e-06 -8.750956e-07 -0.0065617251 0 5031300 -0.0065617259 -0.0065617259 2.2495075e-07 -4.0028291e-07 1.9266978e-06 -8.5156269e-07 -0.0065617259 0 5031400 -0.0065617267 -0.0065617267 2.2055134e-07 -3.9034708e-07 1.8808627e-06 -8.2886163e-07 -0.0065617267 0 5031500 -0.0065617275 -0.0065617275 2.1621836e-07 -3.8071683e-07 1.8363286e-06 -8.0695668e-07 -0.0065617275 0 5031600 -0.0065617282 -0.0065617282 2.1195306e-07 -3.7138116e-07 1.7930542e-06 -7.858139e-07 -0.0065617282 0 5031700 -0.0065617289 -0.0065617289 2.077564e-07 -3.623295e-07 1.7509997e-06 -7.6540103e-07 -0.0065617289 0 5031800 -0.0065617296 -0.0065617296 2.0362917e-07 -3.5355174e-07 1.7101266e-06 -7.4568739e-07 -0.0065617296 0 5031900 -0.0065617303 -0.0065617303 1.9957191e-07 -3.4503818e-07 1.6703977e-06 -7.2664381e-07 -0.0065617303 0 5032000 -0.0065617309 -0.0065617309 1.95585e-07 -3.3677948e-07 1.631777e-06 -7.0824254e-07 -0.0065617309 0 5032100 -0.0065617316 -0.0065617316 1.9166864e-07 -3.2876673e-07 1.5942298e-06 -6.9045719e-07 -0.0065617316 0 5032200 -0.0065617322 -0.0065617322 1.8782289e-07 -3.2099134e-07 1.5577226e-06 -6.7326261e-07 -0.0065617322 0 5032300 -0.0065617328 -0.0065617328 1.8404767e-07 -3.1344507e-07 1.522223e-06 -6.5663487e-07 -0.0065617328 0 5032400 -0.0065617334 -0.0065617334 1.8034278e-07 -3.0612003e-07 1.4876995e-06 -6.4055117e-07 -0.0065617334 0 5032500 -0.006561734 -0.006561734 1.7670789e-07 -2.990086e-07 1.4541221e-06 -6.2498977e-07 -0.006561734 0 5032600 -0.0065617345 -0.0065617345 1.7314258e-07 -2.9210351e-07 1.4214613e-06 -6.0993e-07 -0.0065617345 0 5032700 -0.0065617351 -0.0065617351 1.6964635e-07 -2.8539772e-07 1.3896889e-06 -5.9535207e-07 -0.0065617351 0 5032800 -0.0065617356 -0.0065617356 1.6621862e-07 -2.7888451e-07 1.3587775e-06 -5.8123718e-07 -0.0065617356 0 5032900 -0.0065617361 -0.0065617361 1.628587e-07 -2.7255739e-07 1.3287009e-06 -5.6756736e-07 -0.0065617361 0 5033000 -0.0065617366 -0.0065617366 1.5956591e-07 -2.6641013e-07 1.2994333e-06 -5.5432541e-07 -0.0065617366 0 5033100 -0.0065617371 -0.0065617371 1.5633943e-07 -2.6043674e-07 1.27095e-06 -5.4149503e-07 -0.0065617371 0 5033200 -0.0065617376 -0.0065617376 1.5317845e-07 -2.5463144e-07 1.2432273e-06 -5.2906054e-07 -0.0065617376 0 5033300 -0.006561738 -0.006561738 1.500821e-07 -2.4898871e-07 1.216242e-06 -5.17007e-07 -0.006561738 0 5033400 -0.0065617385 -0.0065617385 1.4704947e-07 -2.4350318e-07 1.1899717e-06 -5.0532015e-07 -0.0065617385 0 5033500 -0.0065617389 -0.0065617389 1.4407962e-07 -2.3816972e-07 1.1643949e-06 -4.9398633e-07 -0.0065617389 0 5033600 -0.0065617393 -0.0065617393 1.4117158e-07 -2.329834e-07 1.1394907e-06 -4.8299253e-07 -0.0065617393 0 5033700 -0.0065617398 -0.0065617398 1.3832437e-07 -2.2793943e-07 1.1152387e-06 -4.723262e-07 -0.0065617398 0 5033800 -0.0065617402 -0.0065617402 1.3553698e-07 -2.2303323e-07 1.0916196e-06 -4.6197545e-07 -0.0065617402 0 5033900 -0.0065617406 -0.0065617406 1.328084e-07 -2.1826036e-07 1.0686144e-06 -4.5192884e-07 -0.0065617406 0 5034000 -0.006561741 -0.006561741 1.3013758e-07 -2.1361659e-07 1.0462047e-06 -4.4217541e-07 -0.006561741 0 5034100 -0.0065617414 -0.0065617414 1.2752348e-07 -2.0909779e-07 1.0243729e-06 -4.3270471e-07 -0.0065617414 0 5034200 -0.0065617417 -0.0065617417 1.2496507e-07 -2.0470001e-07 1.0031019e-06 -4.2350668e-07 -0.0065617417 0 5034300 -0.0065617421 -0.0065617421 1.224613e-07 -2.0041942e-07 9.8237503e-07 -4.1457172e-07 -0.0065617421 0 5034400 -0.0065617425 -0.0065617425 1.2001111e-07 -1.9625237e-07 9.6217627e-07 -4.0589057e-07 -0.0065617425 0 5034500 -0.0065617428 -0.0065617428 1.1761345e-07 -1.921953e-07 9.4249011e-07 -3.9745446e-07 -0.0065617428 0 5034600 -0.0065617432 -0.0065617432 1.152673e-07 -1.8824476e-07 9.2330151e-07 -3.8925485e-07 -0.0065617432 0 5034700 -0.0065617435 -0.0065617435 1.129716e-07 -1.8439747e-07 9.0459593e-07 -3.8128365e-07 -0.0065617435 0 5034800 -0.0065617438 -0.0065617438 1.1072533e-07 -1.8065025e-07 8.8635929e-07 -3.7353303e-07 -0.0065617438 0 5034900 -0.0065617442 -0.0065617442 1.0852747e-07 -1.7700001e-07 8.6857794e-07 -3.6599552e-07 -0.0065617442 0 5035000 -0.0065617445 -0.0065617445 1.0637699e-07 -1.734438e-07 8.512387e-07 -3.5866393e-07 -0.0065617445 0 5035100 -0.0065617448 -0.0065617448 1.042729e-07 -1.6997874e-07 8.3432879e-07 -3.5153135e-07 -0.0065617448 0 5035200 -0.0065617451 -0.0065617451 1.0221421e-07 -1.6660205e-07 8.1783583e-07 -3.4459115e-07 -0.0065617451 0 5035300 -0.0065617454 -0.0065617454 1.0019992e-07 -1.633111e-07 8.0174782e-07 -3.3783696e-07 -0.0065617454 0 5035400 -0.0065617457 -0.0065617457 9.8229086e-08 -1.6010328e-07 7.860532e-07 -3.3126266e-07 -0.0065617457 0 5035500 -0.006561746 -0.006561746 9.6300741e-08 -1.5697609e-07 7.7074068e-07 -3.2486236e-07 -0.006561746 0 5035600 -0.0065617463 -0.0065617463 9.4413948e-08 -1.5392716e-07 7.557994e-07 -3.186304e-07 -0.0065617463 0 5035700 -0.0065617466 -0.0065617466 9.256779e-08 -1.5095412e-07 7.4121884e-07 -3.1256134e-07 -0.0065617466 0 5035800 -0.0065617468 -0.0065617468 9.0761342e-08 -1.4805476e-07 7.2698873e-07 -3.0664994e-07 -0.0065617468 0 5035900 -0.0065617471 -0.0065617471 8.8993712e-08 -1.4522688e-07 7.130992e-07 -3.0089119e-07 -0.0065617471 0 5036000 -0.0065617474 -0.0065617474 8.726403e-08 -1.4246839e-07 6.9954067e-07 -2.952802e-07 -0.0065617474 0 5036100 -0.0065617477 -0.0065617477 8.557142e-08 -1.3977727e-07 6.8630385e-07 -2.8981232e-07 -0.0065617477 0 5036200 -0.0065617479 -0.0065617479 8.3915055e-08 -1.3715153e-07 6.7337974e-07 -2.8448304e-07 -0.0065617479 0 5036300 -0.0065617482 -0.0065617482 8.2294077e-08 -1.345893e-07 6.607596e-07 -2.7928807e-07 -0.0065617482 0 5036400 -0.0065617484 -0.0065617484 8.0707684e-08 -1.3208873e-07 6.4843499e-07 -2.7422321e-07 -0.0065617484 0 5036500 -0.0065617487 -0.0065617487 7.9155076e-08 -1.2964805e-07 6.3639772e-07 -2.6928444e-07 -0.0065617487 0 5036600 -0.0065617489 -0.0065617489 7.7635466e-08 -1.2726553e-07 6.2463985e-07 -2.6446791e-07 -0.0065617489 0 5036683 -0.0065617491 -0.0065617491 7.6398702e-08 -1.2533104e-07 6.1508747e-07 -2.6056033e-07 -0.0065617491 0 Loop time of 43.9565 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656160679809 -0.00656174910578 -0.00656174910817 Force two-norm initial, final = 3.49502e-05 1.54461e-06 Force max component initial, final = 3.39776e-05 2.64093e-07 Final line search alpha, max atom move = 1 2.64093e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.82 | 39.82 | 39.82 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0445 | 1.0445 | 1.0445 | 0.0 | 2.38 Output | 0.044162 | 0.044162 | 0.044162 | 0.0 | 0.10 Modify | 0.051525 | 0.051525 | 0.051525 | 0.0 | 0.12 Other | | 2.996 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5036683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5036683 -0.0065577869 -0.0065577869 0.0052595438 -0.0016660061 0.00043721959 0.017007418 -0.0065577869 0 5036700 -0.0065578001 -0.0065578001 0.00045451169 -0.0015517862 -0.00071038121 0.0036257025 -0.0065578001 0 5036800 -0.0065578118 -0.0065578118 5.1473205e-07 -2.2801374e-06 9.5161202e-06 -5.6917867e-06 -0.0065578118 0 5036900 -0.0065578222 -0.0065578222 5.2804568e-07 -2.077489e-07 8.6697127e-06 -6.8778268e-06 -0.0065578222 0 5037000 -0.006557832 -0.006557832 5.4366924e-07 -1.8731112e-07 8.4124214e-06 -6.5941026e-06 -0.006557832 0 5037100 -0.0065578414 -0.0065578414 5.5686973e-07 -1.7210009e-07 8.1671009e-06 -6.3243916e-06 -0.0065578414 0 5037200 -0.0065578502 -0.0065578502 5.6785646e-07 -1.5800896e-07 7.9301726e-06 -6.0685942e-06 -0.0065578502 0 5037300 -0.0065578585 -0.0065578585 5.7682655e-07 -1.4494711e-07 7.7013099e-06 -5.8258831e-06 -0.0065578585 0 5037400 -0.0065578665 -0.0065578665 5.8396148e-07 -1.3284003e-07 7.4802092e-06 -5.5954847e-06 -0.0065578665 0 5037500 -0.006557874 -0.006557874 5.8942833e-07 -1.2161867e-07 7.2665791e-06 -5.3766755e-06 -0.006557874 0 5037600 -0.0065578811 -0.0065578811 5.9338092e-07 -1.1121901e-07 7.0601406e-06 -5.1687788e-06 -0.0065578811 0 5037700 -0.0065578879 -0.0065578879 5.9596077e-07 -1.0158172e-07 6.8606257e-06 -4.9711617e-06 -0.0065578879 0 5037800 -0.0065578944 -0.0065578944 5.9729806e-07 -9.2651791e-08 6.6677775e-06 -4.7832316e-06 -0.0065578944 0 5037900 -0.0065579005 -0.0065579005 5.9751254e-07 -8.437819e-08 6.4813497e-06 -4.6044338e-06 -0.0065579005 0 5038000 -0.0065579063 -0.0065579063 5.9671431e-07 -7.6713616e-08 6.3011055e-06 -4.4342489e-06 -0.0065579063 0 5038100 -0.0065579119 -0.0065579119 5.9500451e-07 -6.9614209e-08 6.126818e-06 -4.2721902e-06 -0.0065579119 0 5038200 -0.0065579172 -0.0065579172 5.924761e-07 -6.3039256e-08 5.9582691e-06 -4.1178016e-06 -0.0065579172 0 5038300 -0.0065579222 -0.0065579222 5.8921444e-07 -5.6951005e-08 5.7952497e-06 -3.9706554e-06 -0.0065579222 0 5038400 -0.006557927 -0.006557927 5.8529785e-07 -5.1314458e-08 5.6375587e-06 -3.8303507e-06 -0.006557927 0 5038500 -0.0065579316 -0.0065579316 5.8079825e-07 -4.6097097e-08 5.4850031e-06 -3.6965113e-06 -0.0065579316 0 5038600 -0.006557936 -0.006557936 5.757815e-07 -4.1268791e-08 5.3373975e-06 -3.5687842e-06 -0.006557936 0 5038700 -0.0065579402 -0.0065579402 5.7030805e-07 -3.6801555e-08 5.1945636e-06 -3.4468379e-06 -0.0065579402 0 5038800 -0.0065579442 -0.0065579442 5.644332e-07 -3.2669432e-08 5.0563303e-06 -3.3303613e-06 -0.0065579442 0 5038900 -0.0065579481 -0.0065579481 5.582076e-07 -2.8848341e-08 4.9225331e-06 -3.2190619e-06 -0.0065579481 0 5039000 -0.0065579518 -0.0065579518 5.5167756e-07 -2.5315907e-08 4.7930137e-06 -3.1126651e-06 -0.0065579518 0 5039100 -0.0065579553 -0.0065579553 5.4488541e-07 -2.2051391e-08 4.6676202e-06 -3.0109125e-06 -0.0065579553 0 5039200 -0.0065579586 -0.0065579586 5.3786983e-07 -1.9035502e-08 4.5462063e-06 -2.9135613e-06 -0.0065579586 0 5039300 -0.0065579619 -0.0065579619 5.3066607e-07 -1.6250377e-08 4.4286314e-06 -2.8203828e-06 -0.0065579619 0 5039400 -0.006557965 -0.006557965 5.233063e-07 -1.3679398e-08 4.3147605e-06 -2.7311622e-06 -0.006557965 0 5039500 -0.006557968 -0.006557968 5.1581979e-07 -1.1307151e-08 4.2044634e-06 -2.6456968e-06 -0.006557968 0 5039600 -0.0065579708 -0.0065579708 5.0823316e-07 -9.1193274e-09 4.097615e-06 -2.5637962e-06 -0.0065579708 0 5039700 -0.0065579736 -0.0065579736 5.0057059e-07 -7.1026377e-09 3.994095e-06 -2.4852806e-06 -0.0065579736 0 5039800 -0.0065579762 -0.0065579762 4.9285405e-07 -5.2447211e-09 3.8937876e-06 -2.4099807e-06 -0.0065579762 0 5039900 -0.0065579788 -0.0065579788 4.8510337e-07 -3.534145e-09 3.7965813e-06 -2.337737e-06 -0.0065579788 0 5040000 -0.0065579812 -0.0065579812 4.7733655e-07 -1.9602533e-09 3.7023689e-06 -2.268399e-06 -0.0065579812 0 5040100 -0.0065579836 -0.0065579836 4.695698e-07 -5.1316111e-10 3.6110472e-06 -2.2018246e-06 -0.0065579836 0 5040200 -0.0065579859 -0.0065579859 4.6181773e-07 8.1631047e-10 3.5225167e-06 -2.1378798e-06 -0.0065579859 0 5040300 -0.0065579881 -0.0065579881 4.5409347e-07 2.0366875e-09 3.4366817e-06 -2.076438e-06 -0.0065579881 0 5040400 -0.0065579902 -0.0065579902 4.4640878e-07 3.155891e-09 3.3534502e-06 -2.0173798e-06 -0.0065579902 0 5040500 -0.0065579922 -0.0065579922 4.387742e-07 4.1812612e-09 3.2727334e-06 -1.9605921e-06 -0.0065579922 0 5040600 -0.0065579942 -0.0065579942 4.3119909e-07 5.1196386e-09 3.1944458e-06 -1.9059682e-06 -0.0065579942 0 5040700 -0.0065579961 -0.0065579961 4.2369181e-07 5.9773701e-09 3.1185052e-06 -1.8534072e-06 -0.0065579961 0 5040800 -0.0065579979 -0.0065579979 4.162597e-07 6.7603602e-09 3.0448323e-06 -1.8028135e-06 -0.0065579979 0 5040900 -0.0065579997 -0.0065579997 4.0890925e-07 7.4740617e-09 2.9733506e-06 -1.7540969e-06 -0.0065579997 0 5041000 -0.0065580015 -0.0065580015 4.0164614e-07 8.1235747e-09 2.9039866e-06 -1.7071717e-06 -0.0065580015 0 5041100 -0.0065580031 -0.0065580031 3.9447529e-07 8.713614e-09 2.8366693e-06 -1.6619571e-06 -0.0065580031 0 5041200 -0.0065580048 -0.0065580048 3.8740098e-07 9.2485811e-09 2.7713305e-06 -1.6183762e-06 -0.0065580048 0 5041300 -0.0065580063 -0.0065580063 3.8042685e-07 9.732546e-09 2.7079043e-06 -1.5763563e-06 -0.0065580063 0 5041400 -0.0065580078 -0.0065580078 3.7355596e-07 1.0169285e-08 2.6463271e-06 -1.5358285e-06 -0.0065580078 0 5041500 -0.0065580093 -0.0065580093 3.6679089e-07 1.0562316e-08 2.5865378e-06 -1.4967275e-06 -0.0065580093 0 5041600 -0.0065580108 -0.0065580108 3.6013374e-07 1.0914917e-08 2.5284774e-06 -1.4589911e-06 -0.0065580108 0 5041700 -0.0065580121 -0.0065580121 3.5358618e-07 1.1230121e-08 2.4720889e-06 -1.4225605e-06 -0.0065580121 0 5041800 -0.0065580135 -0.0065580135 3.4714949e-07 1.1510741e-08 2.4173176e-06 -1.3873799e-06 -0.0065580135 0 5041900 -0.0065580148 -0.0065580148 3.4082461e-07 1.1759389e-08 2.3641106e-06 -1.3533961e-06 -0.0065580148 0 5042000 -0.0065580161 -0.0065580161 3.3461216e-07 1.1978501e-08 2.3124167e-06 -1.3205588e-06 -0.0065580161 0 5042100 -0.0065580173 -0.0065580173 3.2851246e-07 1.2170334e-08 2.2621869e-06 -1.2888198e-06 -0.0065580173 0 5042200 -0.0065580185 -0.0065580185 3.2252559e-07 1.2336987e-08 2.2133736e-06 -1.2581338e-06 -0.0065580185 0 5042300 -0.0065580197 -0.0065580197 3.1665137e-07 1.2480392e-08 2.1659311e-06 -1.2284574e-06 -0.0065580197 0 5042400 -0.0065580209 -0.0065580209 3.1088944e-07 1.2602368e-08 2.1198151e-06 -1.1997492e-06 -0.0065580209 0 5042500 -0.006558022 -0.006558022 3.0523924e-07 1.2704609e-08 2.0749831e-06 -1.17197e-06 -0.006558022 0 5042600 -0.0065580231 -0.0065580231 2.9970002e-07 1.2788623e-08 2.031394e-06 -1.1450825e-06 -0.0065580231 0 5042700 -0.0065580241 -0.0065580241 2.9427093e-07 1.2855915e-08 1.9890079e-06 -1.119051e-06 -0.0065580241 0 5042800 -0.0065580252 -0.0065580252 2.8895093e-07 1.2907786e-08 1.9477866e-06 -1.0938416e-06 -0.0065580252 0 5042900 -0.0065580262 -0.0065580262 2.8373889e-07 1.2945495e-08 1.9076932e-06 -1.069422e-06 -0.0065580262 0 5043000 -0.0065580271 -0.0065580271 2.7863358e-07 1.2970195e-08 1.8686919e-06 -1.0457614e-06 -0.0065580271 0 5043100 -0.0065580281 -0.0065580281 2.7363368e-07 1.2982965e-08 1.8307483e-06 -1.0228302e-06 -0.0065580281 0 5043200 -0.006558029 -0.006558029 2.6873776e-07 1.2984783e-08 1.793829e-06 -1.0006006e-06 -0.006558029 0 5043300 -0.0065580299 -0.0065580299 2.6394437e-07 1.2976591e-08 1.7579021e-06 -9.7904556e-07 -0.0065580299 0 5043400 -0.0065580308 -0.0065580308 2.5925196e-07 1.2959236e-08 1.7229363e-06 -9.5813967e-07 -0.0065580308 0 5043500 -0.0065580317 -0.0065580317 2.5465895e-07 1.2933496e-08 1.6889018e-06 -9.3785847e-07 -0.0065580317 0 5043600 -0.0065580326 -0.0065580326 2.5016373e-07 1.2900123e-08 1.6557697e-06 -9.1817862e-07 -0.0065580326 0 5043700 -0.0065580334 -0.0065580334 2.4576462e-07 1.2859805e-08 1.6235119e-06 -8.9907783e-07 -0.0065580334 0 5043800 -0.0065580342 -0.0065580342 2.4145996e-07 1.2813153e-08 1.5921015e-06 -8.8053477e-07 -0.0065580342 0 5043900 -0.006558035 -0.006558035 2.3724804e-07 1.2760771e-08 1.5615124e-06 -8.6252905e-07 -0.006558035 0 5044000 -0.0065580358 -0.0065580358 2.3312712e-07 1.2703181e-08 1.5317194e-06 -8.4504119e-07 -0.0065580358 0 5044100 -0.0065580366 -0.0065580366 2.290955e-07 1.2640902e-08 1.5026981e-06 -8.2805249e-07 -0.0065580366 0 5044200 -0.0065580373 -0.0065580373 2.2515142e-07 1.2574386e-08 1.474425e-06 -8.1154511e-07 -0.0065580373 0 5044300 -0.006558038 -0.006558038 2.2129316e-07 1.250407e-08 1.4468774e-06 -7.9550195e-07 -0.006558038 0 5044400 -0.0065580388 -0.0065580388 2.1751898e-07 1.243034e-08 1.4200332e-06 -7.799066e-07 -0.0065580388 0 5044500 -0.0065580395 -0.0065580395 2.1382715e-07 1.2353567e-08 1.3938713e-06 -7.6474339e-07 -0.0065580395 0 5044600 -0.0065580401 -0.0065580401 2.1021596e-07 1.22741e-08 1.368371e-06 -7.4999726e-07 -0.0065580401 0 5044700 -0.0065580408 -0.0065580408 2.0668369e-07 1.219224e-08 1.3435126e-06 -7.3565381e-07 -0.0065580408 0 5044800 -0.0065580415 -0.0065580415 2.0322866e-07 1.2108285e-08 1.3192769e-06 -7.2169918e-07 -0.0065580415 0 5044900 -0.0065580421 -0.0065580421 1.9984918e-07 1.2022491e-08 1.2956452e-06 -7.0812013e-07 -0.0065580421 0 5045000 -0.0065580428 -0.0065580428 1.965436e-07 1.1935114e-08 1.2725996e-06 -6.9490392e-07 -0.0065580428 0 5045100 -0.0065580434 -0.0065580434 1.9331029e-07 1.1846378e-08 1.2501228e-06 -6.8203835e-07 -0.0065580434 0 5045200 -0.006558044 -0.006558044 1.9014761e-07 1.1756486e-08 1.228198e-06 -6.6951169e-07 -0.006558044 0 5045300 -0.0065580446 -0.0065580446 1.8705398e-07 1.1665634e-08 1.206809e-06 -6.5731268e-07 -0.0065580446 0 5045400 -0.0065580452 -0.0065580452 1.8402782e-07 1.1574001e-08 1.18594e-06 -6.4543049e-07 -0.0065580452 0 5045500 -0.0065580458 -0.0065580458 1.8106759e-07 1.1481751e-08 1.1655758e-06 -6.3385475e-07 -0.0065580458 0 5045600 -0.0065580463 -0.0065580463 1.7817177e-07 1.1389027e-08 1.1457018e-06 -6.2257548e-07 -0.0065580463 0 5045700 -0.0065580469 -0.0065580469 1.7533884e-07 1.1295967e-08 1.1263036e-06 -6.1158307e-07 -0.0065580469 0 5045800 -0.0065580474 -0.0065580474 1.7256736e-07 1.1202706e-08 1.1073677e-06 -6.0086829e-07 -0.0065580474 0 5045900 -0.006558048 -0.006558048 1.6985587e-07 1.1109339e-08 1.0888806e-06 -5.9042227e-07 -0.006558048 0 5046000 -0.0065580485 -0.0065580485 1.6720297e-07 1.1015987e-08 1.0708294e-06 -5.8023646e-07 -0.0065580485 0 5046100 -0.006558049 -0.006558049 1.6460725e-07 1.0922749e-08 1.0532017e-06 -5.7030266e-07 -0.006558049 0 5046200 -0.0065580495 -0.0065580495 1.6206735e-07 1.0829705e-08 1.0359853e-06 -5.6061297e-07 -0.0065580495 0 5046300 -0.00655805 -0.00655805 1.5958196e-07 1.0736922e-08 1.0191687e-06 -5.5115974e-07 -0.00655805 0 5046400 -0.0065580505 -0.0065580505 1.5714974e-07 1.0644496e-08 1.0027404e-06 -5.419357e-07 -0.0065580505 0 5046500 -0.006558051 -0.006558051 1.5476945e-07 1.0552467e-08 9.866896e-07 -5.3293372e-07 -0.006558051 0 5046600 -0.0065580515 -0.0065580515 1.5243981e-07 1.0460921e-08 9.7100557e-07 -5.2414707e-07 -0.0065580515 0 5046683 -0.0065580519 -0.0065580519 1.5054379e-07 1.038532e-08 9.58259e-07 -5.1701295e-07 -0.0065580519 0 Loop time of 43.8267 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655778685929 -0.00655805188022 -0.00655805188489 Force two-norm initial, final = 4.64102e-05 2.15971e-06 Force max component initial, final = 4.4915e-05 5.31819e-07 Final line search alpha, max atom move = 1 5.31819e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1009 | 1.1009 | 1.1009 | 0.0 | 2.51 Output | 0.0034795 | 0.0034795 | 0.0034795 | 0.0 | 0.01 Modify | 0.07188 | 0.07188 | 0.07188 | 0.0 | 0.16 Other | | 3.138 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5046683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5046683 -0.0065535946 -0.0065535946 0.0059702926 -0.0023194072 0.00078564154 0.019444644 -0.0065535946 0 5046700 -0.0065536121 -0.0065536121 0.0005175882 -0.0018915938 -0.00069059231 0.0041349507 -0.0065536121 0 5046800 -0.006553628 -0.006553628 8.0703163e-07 -3.1884651e-07 1.1224541e-05 -8.4846001e-06 -0.006553628 0 5046900 -0.006553642 -0.006553642 8.196768e-07 2.2206597e-06 9.9464294e-06 -9.7080587e-06 -0.006553642 0 5047000 -0.0065536554 -0.0065536554 8.3548034e-07 2.1698418e-06 9.6456855e-06 -9.3090863e-06 -0.0065536554 0 5047100 -0.006553668 -0.006553668 8.4820527e-07 2.1150733e-06 9.3599395e-06 -8.930397e-06 -0.006553668 0 5047200 -0.00655368 -0.00655368 8.5813482e-07 2.0616323e-06 9.08431e-06 -8.5715378e-06 -0.00655368 0 5047300 -0.0065536914 -0.0065536914 8.655342e-07 2.0095196e-06 8.8183862e-06 -8.2313032e-06 -0.0065536914 0 5047400 -0.0065537022 -0.0065537022 8.7064675e-07 1.9587204e-06 8.5617875e-06 -7.9085676e-06 -0.0065537022 0 5047500 -0.0065537125 -0.0065537125 8.7369555e-07 1.9092177e-06 8.3141499e-06 -7.6022809e-06 -0.0065537125 0 5047600 -0.0065537222 -0.0065537222 8.7488509e-07 1.8609932e-06 8.0751248e-06 -7.3114626e-06 -0.0065537222 0 5047700 -0.0065537315 -0.0065537315 8.7440282e-07 1.8140269e-06 7.8443787e-06 -7.0351971e-06 -0.0065537315 0 5047800 -0.0065537403 -0.0065537403 8.7242042e-07 1.7682979e-06 7.6215923e-06 -6.772629e-06 -0.0065537403 0 5047900 -0.0065537488 -0.0065537488 8.6909509e-07 1.7237842e-06 7.4064598e-06 -6.5229587e-06 -0.0065537488 0 5048000 -0.0065537568 -0.0065537568 8.6457079e-07 1.6804628e-06 7.1986883e-06 -6.2854388e-06 -0.0065537568 0 5048100 -0.0065537644 -0.0065537644 8.5897916e-07 1.6383104e-06 6.9979971e-06 -6.0593701e-06 -0.0065537644 0 5048200 -0.0065537718 -0.0065537718 8.5244062e-07 1.597303e-06 6.8041174e-06 -5.8440985e-06 -0.0065537718 0 5048300 -0.0065537787 -0.0065537787 8.4506524e-07 1.557416e-06 6.6167913e-06 -5.6390116e-06 -0.0065537787 0 5048400 -0.0065537854 -0.0065537854 8.3695355e-07 1.518625e-06 6.4357719e-06 -5.4435362e-06 -0.0065537854 0 5048500 -0.0065537918 -0.0065537918 8.2819731e-07 1.4809049e-06 6.2608222e-06 -5.2571352e-06 -0.0065537918 0 5048600 -0.0065537979 -0.0065537979 8.1888027e-07 1.4442309e-06 6.091715e-06 -5.0793051e-06 -0.0065537979 0 5048700 -0.0065538038 -0.0065538038 8.0907873e-07 1.408578e-06 5.9282324e-06 -4.9095743e-06 -0.0065538038 0 5048800 -0.0065538094 -0.0065538094 7.9886221e-07 1.3739213e-06 5.7701654e-06 -4.7475001e-06 -0.0065538094 0 5048900 -0.0065538148 -0.0065538148 7.8829398e-07 1.3402361e-06 5.6173134e-06 -4.5926675e-06 -0.0065538148 0 5049000 -0.0065538199 -0.0065538199 7.7743154e-07 1.3074976e-06 5.4694839e-06 -4.4446869e-06 -0.0065538199 0 5049100 -0.0065538249 -0.0065538249 7.6632715e-07 1.2756817e-06 5.3264921e-06 -4.3031923e-06 -0.0065538249 0 5049200 -0.0065538297 -0.0065538297 7.5502818e-07 1.2447641e-06 5.1881607e-06 -4.1678402e-06 -0.0065538297 0 5049300 -0.0065538343 -0.0065538343 7.4357759e-07 1.2147211e-06 5.0543194e-06 -4.0383077e-06 -0.0065538343 0 5049400 -0.0065538387 -0.0065538387 7.3201421e-07 1.1855292e-06 4.9248047e-06 -3.9142913e-06 -0.0065538387 0 5049500 -0.0065538429 -0.0065538429 7.2037317e-07 1.1571653e-06 4.7994596e-06 -3.7955054e-06 -0.0065538429 0 5049600 -0.006553847 -0.006553847 7.0868611e-07 1.1296068e-06 4.6781332e-06 -3.6816817e-06 -0.006553847 0 5049700 -0.006553851 -0.006553851 6.9698154e-07 1.1028312e-06 4.5606807e-06 -3.5725673e-06 -0.006553851 0 5049800 -0.0065538548 -0.0065538548 6.8528508e-07 1.0768167e-06 4.4469628e-06 -3.4679243e-06 -0.0065538548 0 5049900 -0.0065538585 -0.0065538585 6.736197e-07 1.0515419e-06 4.3368458e-06 -3.3675286e-06 -0.0065538585 0 5050000 -0.006553862 -0.006553862 6.6200593e-07 1.0269857e-06 4.230201e-06 -3.271169e-06 -0.006553862 0 5050100 -0.0065538655 -0.0065538655 6.5046208e-07 1.0031277e-06 4.1269049e-06 -3.1786464e-06 -0.0065538655 0 5050200 -0.0065538688 -0.0065538688 6.3900442e-07 9.799477e-07 4.0268388e-06 -3.0897732e-06 -0.0065538688 0 5050300 -0.006553872 -0.006553872 6.276474e-07 9.5742609e-07 3.9298883e-06 -3.0043722e-06 -0.006553872 0 5050400 -0.0065538751 -0.0065538751 6.164037e-07 9.355437e-07 3.8359436e-06 -2.9222762e-06 -0.0065538751 0 5050500 -0.0065538781 -0.0065538781 6.0528452e-07 9.1428184e-07 3.7448993e-06 -2.8433275e-06 -0.0065538781 0 5050600 -0.006553881 -0.006553881 5.9429959e-07 8.9362229e-07 3.6566535e-06 -2.7673771e-06 -0.006553881 0 5050700 -0.0065538839 -0.0065538839 5.8345735e-07 8.7354725e-07 3.5711088e-06 -2.694284e-06 -0.0065538839 0 5050800 -0.0065538866 -0.0065538866 5.727651e-07 8.5403942e-07 3.488171e-06 -2.6239151e-06 -0.0065538866 0 5050900 -0.0065538893 -0.0065538893 5.6222902e-07 8.3508193e-07 3.4077497e-06 -2.5561446e-06 -0.0065538893 0 5051000 -0.0065538919 -0.0065538919 5.5185436e-07 8.166584e-07 3.329758e-06 -2.4908533e-06 -0.0065538919 0 5051100 -0.0065538944 -0.0065538944 5.4164543e-07 7.9875285e-07 3.254112e-06 -2.4279285e-06 -0.0065538944 0 5051200 -0.0065538969 -0.0065538969 5.3160578e-07 7.8134974e-07 3.1807312e-06 -2.3672636e-06 -0.0065538969 0 5051300 -0.0065538992 -0.0065538992 5.2173822e-07 7.6443401e-07 3.1095379e-06 -2.3087573e-06 -0.0065538992 0 5051400 -0.0065539016 -0.0065539016 5.1204487e-07 7.4799096e-07 3.0404576e-06 -2.2523139e-06 -0.0065539016 0 5051500 -0.0065539038 -0.0065539038 5.0252726e-07 7.3200633e-07 2.9734182e-06 -2.1978427e-06 -0.0065539038 0 5051600 -0.006553906 -0.006553906 4.9318643e-07 7.1646632e-07 2.9083506e-06 -2.1452576e-06 -0.006553906 0 5051700 -0.0065539082 -0.0065539082 4.8402288e-07 7.0135743e-07 2.845188e-06 -2.0944768e-06 -0.0065539082 0 5051800 -0.0065539102 -0.0065539102 4.7503668e-07 6.8666666e-07 2.7838663e-06 -2.0454229e-06 -0.0065539102 0 5051900 -0.0065539123 -0.0065539123 4.6622752e-07 6.7238129e-07 2.7243236e-06 -1.9980223e-06 -0.0065539123 0 5052000 -0.0065539143 -0.0065539143 4.5759475e-07 6.5848908e-07 2.6665003e-06 -1.9522051e-06 -0.0065539143 0 5052100 -0.0065539162 -0.0065539162 4.4913737e-07 6.4497806e-07 2.610339e-06 -1.907905e-06 -0.0065539162 0 5052200 -0.0065539181 -0.0065539181 4.4085414e-07 6.3183669e-07 2.5557844e-06 -1.8650587e-06 -0.0065539181 0 5052300 -0.00655392 -0.00655392 4.3274355e-07 6.1905373e-07 2.5027833e-06 -1.8236064e-06 -0.00655392 0 5052400 -0.0065539218 -0.0065539218 4.2480388e-07 6.0661832e-07 2.4512842e-06 -1.7834908e-06 -0.0065539218 0 5052500 -0.0065539235 -0.0065539235 4.1703321e-07 5.9451989e-07 2.4012376e-06 -1.7446579e-06 -0.0065539235 0 5052600 -0.0065539252 -0.0065539252 4.0942946e-07 5.8274822e-07 2.3525959e-06 -1.7070558e-06 -0.0065539252 0 5052700 -0.0065539269 -0.0065539269 4.0199039e-07 5.7129338e-07 2.3053131e-06 -1.6706353e-06 -0.0065539269 0 5052800 -0.0065539286 -0.0065539286 3.9471368e-07 5.601458e-07 2.2593448e-06 -1.6353496e-06 -0.0065539286 0 5052900 -0.0065539302 -0.0065539302 3.8759682e-07 5.4929615e-07 2.2146482e-06 -1.6011539e-06 -0.0065539302 0 5053000 -0.0065539318 -0.0065539318 3.8063729e-07 5.387354e-07 2.1711822e-06 -1.5680057e-06 -0.0065539318 0 5053100 -0.0065539333 -0.0065539333 3.7383245e-07 5.2845481e-07 2.128907e-06 -1.5358644e-06 -0.0065539333 0 5053200 -0.0065539349 -0.0065539349 3.6717961e-07 5.1844592e-07 2.0877841e-06 -1.5046912e-06 -0.0065539349 0 5053300 -0.0065539363 -0.0065539363 3.6067602e-07 5.0870054e-07 2.0477768e-06 -1.4744492e-06 -0.0065539363 0 5053400 -0.0065539378 -0.0065539378 3.5431891e-07 4.9921069e-07 2.0088491e-06 -1.4451031e-06 -0.0065539378 0 5053500 -0.0065539392 -0.0065539392 3.4810548e-07 4.8996869e-07 1.9709669e-06 -1.4166191e-06 -0.0065539392 0 5053600 -0.0065539406 -0.0065539406 3.4203288e-07 4.8096709e-07 1.9340967e-06 -1.3889652e-06 -0.0065539406 0 5053700 -0.006553942 -0.006553942 3.3609829e-07 4.7219866e-07 1.8982067e-06 -1.3621105e-06 -0.006553942 0 5053800 -0.0065539434 -0.0065539434 3.3029887e-07 4.6365641e-07 1.8632658e-06 -1.3360256e-06 -0.0065539434 0 5053900 -0.0065539447 -0.0065539447 3.2463177e-07 4.5533357e-07 1.8292442e-06 -1.3106824e-06 -0.0065539447 0 5054000 -0.006553946 -0.006553946 3.1909416e-07 4.4722358e-07 1.7961131e-06 -1.2860541e-06 -0.006553946 0 5054100 -0.0065539472 -0.0065539472 3.1368324e-07 4.3932007e-07 1.7638446e-06 -1.262115e-06 -0.0065539472 0 5054200 -0.0065539485 -0.0065539485 3.0839622e-07 4.3161693e-07 1.732412e-06 -1.2388403e-06 -0.0065539485 0 5054300 -0.0065539497 -0.0065539497 3.0323032e-07 4.2410817e-07 1.7017894e-06 -1.2162066e-06 -0.0065539497 0 5054400 -0.0065539509 -0.0065539509 2.9818279e-07 4.1678803e-07 1.6719515e-06 -1.1941912e-06 -0.0065539509 0 5054500 -0.0065539521 -0.0065539521 2.9325094e-07 4.0965094e-07 1.6428744e-06 -1.1727726e-06 -0.0065539521 0 5054600 -0.0065539533 -0.0065539533 2.8843207e-07 4.0269148e-07 1.6145347e-06 -1.1519299e-06 -0.0065539533 0 5054700 -0.0065539544 -0.0065539544 2.8372356e-07 3.9590442e-07 1.5869097e-06 -1.1316435e-06 -0.0065539544 0 5054800 -0.0065539556 -0.0065539556 2.7912278e-07 3.8928468e-07 1.5599778e-06 -1.1118941e-06 -0.0065539556 0 5054900 -0.0065539567 -0.0065539567 2.746272e-07 3.8282736e-07 1.5337179e-06 -1.0926636e-06 -0.0065539567 0 5055000 -0.0065539578 -0.0065539578 2.7023428e-07 3.7652771e-07 1.5081096e-06 -1.0739345e-06 -0.0065539578 0 5055100 -0.0065539588 -0.0065539588 2.6594154e-07 3.7038111e-07 1.4831333e-06 -1.0556898e-06 -0.0065539588 0 5055200 -0.0065539599 -0.0065539599 2.6174656e-07 3.6438313e-07 1.4587701e-06 -1.0379135e-06 -0.0065539599 0 5055300 -0.0065539609 -0.0065539609 2.5764693e-07 3.5852942e-07 1.4350015e-06 -1.0205901e-06 -0.0065539609 0 5055400 -0.006553962 -0.006553962 2.5364034e-07 3.5281583e-07 1.4118099e-06 -1.0037047e-06 -0.006553962 0 5055500 -0.006553963 -0.006553963 2.4972446e-07 3.4723828e-07 1.3891781e-06 -9.8724298e-07 -0.006553963 0 5055600 -0.0065539639 -0.0065539639 2.4589707e-07 3.4179288e-07 1.3670895e-06 -9.7119122e-07 -0.0065539639 0 5055700 -0.0065539649 -0.0065539649 2.4215595e-07 3.3647582e-07 1.3455282e-06 -9.5553619e-07 -0.0065539649 0 5055800 -0.0065539659 -0.0065539659 2.3849895e-07 3.3128342e-07 1.3244786e-06 -9.402652e-07 -0.0065539659 0 5055900 -0.0065539668 -0.0065539668 2.3492395e-07 3.2621212e-07 1.3039258e-06 -9.2536606e-07 -0.0065539668 0 5056000 -0.0065539678 -0.0065539678 2.3142891e-07 3.2125847e-07 1.2838553e-06 -9.1082701e-07 -0.0065539678 0 5056100 -0.0065539687 -0.0065539687 2.280118e-07 3.1641913e-07 1.264253e-06 -8.9663674e-07 -0.0065539687 0 5056200 -0.0065539696 -0.0065539696 2.2467065e-07 3.1169087e-07 1.2451055e-06 -8.8278438e-07 -0.0065539696 0 5056300 -0.0065539705 -0.0065539705 2.2140354e-07 3.0707054e-07 1.2263996e-06 -8.6925948e-07 -0.0065539705 0 5056400 -0.0065539714 -0.0065539714 2.1820859e-07 3.0255511e-07 1.2081226e-06 -8.5605192e-07 -0.0065539714 0 5056500 -0.0065539722 -0.0065539722 2.1508397e-07 2.9814165e-07 1.1902623e-06 -8.4315203e-07 -0.0065539722 0 5056600 -0.0065539731 -0.0065539731 2.1202789e-07 2.9382729e-07 1.1728068e-06 -8.3055043e-07 -0.0065539731 0 5056683 -0.0065539738 -0.0065539738 2.0954214e-07 2.9031965e-07 1.158618e-06 -8.2031118e-07 -0.0065539738 0 Loop time of 43.8205 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655359456229 -0.00655397376197 -0.00655397377035 Force two-norm initial, final = 5.32748e-05 2.89374e-06 Force max component initial, final = 5.13689e-05 7.43805e-07 Final line search alpha, max atom move = 1 7.43805e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0279 | 1.0279 | 1.0279 | 0.0 | 2.35 Output | 0.023864 | 0.023864 | 0.023864 | 0.0 | 0.05 Modify | 0.031106 | 0.031106 | 0.031106 | 0.0 | 0.07 Other | | 3.105 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5056683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5056683 -0.0065495446 -0.0065495446 0.0059898826 -0.0031078432 0.00097169037 0.020105801 -0.0065495446 0 5056700 -0.0065495637 -0.0065495637 0.00052135951 -0.0021340552 -0.00059336505 0.0042914988 -0.0065495637 0 5056800 -0.0065495813 -0.0065495813 1.1814421e-06 2.04942e-06 1.1755311e-05 -1.0260405e-05 -0.0065495813 0 5056900 -0.0065495969 -0.0065495969 1.1836176e-06 4.9255936e-06 1.0060609e-05 -1.143535e-05 -0.0065495969 0 5057000 -0.0065496116 -0.0065496116 1.1899646e-06 4.7911845e-06 9.7536369e-06 -1.0974928e-05 -0.0065496116 0 5057100 -0.0065496257 -0.0065496257 1.1933809e-06 4.6550017e-06 9.4631681e-06 -1.0538027e-05 -0.0065496257 0 5057200 -0.006549639 -0.006549639 1.1941617e-06 4.5232806e-06 9.1831624e-06 -1.0123958e-05 -0.006549639 0 5057300 -0.0065496516 -0.0065496516 1.1925827e-06 4.3958871e-06 8.9131847e-06 -9.7313236e-06 -0.0065496516 0 5057400 -0.0065496637 -0.0065496637 1.1888956e-06 4.2726752e-06 8.6528344e-06 -9.3588229e-06 -0.0065496637 0 5057500 -0.0065496751 -0.0065496751 1.1833301e-06 4.1535033e-06 8.4017287e-06 -9.0052418e-06 -0.0065496751 0 5057600 -0.0065496861 -0.0065496861 1.176096e-06 4.0382345e-06 8.1595014e-06 -8.6694479e-06 -0.0065496861 0 5057700 -0.0065496965 -0.0065496965 1.1673846e-06 3.926736e-06 7.9258024e-06 -8.3503845e-06 -0.0065496965 0 5057800 -0.0065497064 -0.0065497064 1.1573704e-06 3.8188794e-06 7.7002967e-06 -8.047065e-06 -0.0065497064 0 5057891 -0.006549715 -0.006549715 1.1473752e-06 3.7248196e-06 7.5040815e-06 -7.7867755e-06 -0.006549715 0 Loop time of 5.29994 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065495446008 -0.00654971497143 -0.00654971497143 Force two-norm initial, final = 5.54249e-05 9.64952e-06 Force max component initial, final = 5.31365e-05 3.21073e-06 Final line search alpha, max atom move = 0.5 1.60536e-06 Iterations, force evaluations = 1208 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.622 | 4.622 | 4.622 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099101 | 0.099101 | 0.099101 | 0.0 | 1.87 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.41 Other | | 0.5568 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057891 -0.0065448022 -0.0065448022 0.0066904771 -0.0027906253 0.0012334566 0.0216286 -0.0065448022 0 5057900 -0.0065448216 -0.0065448216 0.0018319912 -0.0030592345 -0.00066709969 0.0092223078 -0.0065448216 0 5058000 -0.0065448695 -0.0065448695 7.7342618e-07 7.6625722e-06 1.8846334e-05 -2.4188627e-05 -0.0065448695 0 5058100 -0.0065449105 -0.0065449105 8.5998202e-07 1.216523e-05 1.6434386e-05 -2.601967e-05 -0.0065449105 0 5058200 -0.0065449492 -0.0065449492 9.4903716e-07 1.1786479e-05 1.5889003e-05 -2.4828371e-05 -0.0065449492 0 5058300 -0.0065449858 -0.0065449858 1.0266667e-06 1.1412633e-05 1.5373481e-05 -2.3706114e-05 -0.0065449858 0 5058400 -0.0065450203 -0.0065450203 1.0939356e-06 1.1052918e-05 1.4878339e-05 -2.264945e-05 -0.0065450203 0 5058500 -0.006545053 -0.006545053 1.1518239e-06 1.0706767e-05 1.4402637e-05 -2.1653932e-05 -0.006545053 0 5058600 -0.0065450839 -0.0065450839 1.2012247e-06 1.0373615e-05 1.3945507e-05 -2.0715447e-05 -0.0065450839 0 5058700 -0.0065451132 -0.0065451132 1.2429526e-06 1.0052921e-05 1.3506124e-05 -1.9830187e-05 -0.0065451132 0 5058800 -0.006545141 -0.006545141 1.2777497e-06 9.7441709e-06 1.3083706e-05 -1.8994628e-05 -0.006545141 0 5058900 -0.0065451674 -0.0065451674 1.306293e-06 9.4468728e-06 1.2677508e-05 -1.8205502e-05 -0.0065451674 0 5059000 -0.0065451924 -0.0065451924 1.329199e-06 9.1605568e-06 1.2286824e-05 -1.7459784e-05 -0.0065451924 0 5059100 -0.0065452162 -0.0065452162 1.3470299e-06 8.8847738e-06 1.1910981e-05 -1.6754665e-05 -0.0065452162 0 5059200 -0.0065452388 -0.0065452388 1.3602977e-06 8.619095e-06 1.154934e-05 -1.6087542e-05 -0.0065452388 0 5059300 -0.0065452604 -0.0065452604 1.3694691e-06 8.3631103e-06 1.1201293e-05 -1.5455996e-05 -0.0065452604 0 5059400 -0.0065452809 -0.0065452809 1.3749689e-06 8.1164278e-06 1.086626e-05 -1.4857781e-05 -0.0065452809 0 5059500 -0.0065453005 -0.0065453005 1.3771839e-06 7.8786725e-06 1.0543689e-05 -1.429081e-05 -0.0065453005 0 5059600 -0.0065453192 -0.0065453192 1.3764664e-06 7.6494861e-06 1.0233056e-05 -1.3753143e-05 -0.0065453192 0 5059700 -0.0065453371 -0.0065453371 1.3731367e-06 7.4285254e-06 9.9338585e-06 -1.3242974e-05 -0.0065453371 0 5059800 -0.0065453542 -0.0065453542 1.3674865e-06 7.2154625e-06 9.64562e-06 -1.2758623e-05 -0.0065453542 0 5059900 -0.0065453705 -0.0065453705 1.3597806e-06 7.0099834e-06 9.3678852e-06 -1.2298527e-05 -0.0065453705 0 5060000 -0.0065453862 -0.0065453862 1.35026e-06 6.8117875e-06 9.1002198e-06 -1.1861227e-05 -0.0065453862 0 5060100 -0.0065454012 -0.0065454012 1.3391434e-06 6.6205871e-06 8.8422096e-06 -1.1445366e-05 -0.0065454012 0 5060200 -0.0065454156 -0.0065454156 1.3266296e-06 6.4361069e-06 8.5934593e-06 -1.1049677e-05 -0.0065454156 0 5060300 -0.0065454294 -0.0065454294 1.3128985e-06 6.2580831e-06 8.3535913e-06 -1.0672979e-05 -0.0065454294 0 5060400 -0.0065454427 -0.0065454427 1.2981138e-06 6.0862632e-06 8.1222453e-06 -1.0314167e-05 -0.0065454427 0 5060500 -0.0065454554 -0.0065454554 1.2824233e-06 5.9204054e-06 7.8990772e-06 -9.9722127e-06 -0.0065454554 0 5060600 -0.0065454677 -0.0065454677 1.265961e-06 5.7602777e-06 7.6837579e-06 -9.6461526e-06 -0.0065454677 0 5060700 -0.0065454795 -0.0065454795 1.2488482e-06 5.6056583e-06 7.4759735e-06 -9.3350871e-06 -0.0065454795 0 5060800 -0.0065454909 -0.0065454909 1.2311943e-06 5.4563345e-06 7.2754234e-06 -9.0381748e-06 -0.0065454909 0 5060900 -0.0065455019 -0.0065455019 1.2130982e-06 5.3121023e-06 7.0818205e-06 -8.7546283e-06 -0.0065455019 0 5061000 -0.0065455125 -0.0065455125 1.1946488e-06 5.1727663e-06 6.8948904e-06 -8.4837103e-06 -0.0065455125 0 5061100 -0.0065455228 -0.0065455228 1.1759264e-06 5.0381393e-06 6.7143705e-06 -8.2247305e-06 -0.0065455228 0 5061200 -0.0065455327 -0.0065455327 1.1570031e-06 4.9080417e-06 6.5400095e-06 -7.9770418e-06 -0.0065455327 0 5061300 -0.0065455422 -0.0065455422 1.1379436e-06 4.7823014e-06 6.3715671e-06 -7.7400377e-06 -0.0065455422 0 5061400 -0.0065455515 -0.0065455515 1.1188057e-06 4.6607531e-06 6.2088133e-06 -7.5131492e-06 -0.0065455515 0 5061500 -0.0065455605 -0.0065455605 1.0996414e-06 4.5432387e-06 6.0515279e-06 -7.2958425e-06 -0.0065455605 0 5061600 -0.0065455692 -0.0065455692 1.0804968e-06 4.4296063e-06 5.8995003e-06 -7.0876162e-06 -0.0065455692 0 5061700 -0.0065455776 -0.0065455776 1.061413e-06 4.3197101e-06 5.7525285e-06 -6.8879996e-06 -0.0065455776 0 5061800 -0.0065455857 -0.0065455857 1.0424266e-06 4.2134105e-06 5.6104193e-06 -6.69655e-06 -0.0065455857 0 5061900 -0.0065455937 -0.0065455937 1.0235698e-06 4.1105734e-06 5.4729875e-06 -6.5128515e-06 -0.0065455937 0 5062000 -0.0065456014 -0.0065456014 1.004871e-06 4.01107e-06 5.3400558e-06 -6.3365128e-06 -0.0065456014 0 5062100 -0.0065456089 -0.0065456089 9.8635519e-07 3.9147769e-06 5.2114541e-06 -6.1671655e-06 -0.0065456089 0 5062200 -0.0065456162 -0.0065456162 9.6804416e-07 3.8215757e-06 5.0870197e-06 -6.0044629e-06 -0.0065456162 0 5062300 -0.0065456232 -0.0065456232 9.4995682e-07 3.7313524e-06 4.9665963e-06 -5.8480783e-06 -0.0065456232 0 5062400 -0.0065456301 -0.0065456301 9.3210947e-07 3.643998e-06 4.8500343e-06 -5.6977039e-06 -0.0065456301 0 5062500 -0.0065456368 -0.0065456368 9.1451608e-07 3.5594075e-06 4.7371902e-06 -5.5530495e-06 -0.0065456368 0 5062600 -0.0065456434 -0.0065456434 8.9718846e-07 3.4774803e-06 4.6279262e-06 -5.4138411e-06 -0.0065456434 0 5062700 -0.0065456498 -0.0065456498 8.801365e-07 3.3981197e-06 4.5221104e-06 -5.2798206e-06 -0.0065456498 0 5062800 -0.006545656 -0.006545656 8.6336835e-07 3.3212328e-06 4.4196161e-06 -5.1507439e-06 -0.006545656 0 5062900 -0.006545662 -0.006545662 8.4689058e-07 3.2467304e-06 4.3203218e-06 -5.0263805e-06 -0.006545662 0 5063000 -0.006545668 -0.006545668 8.3070834e-07 3.1745268e-06 4.224111e-06 -4.9065128e-06 -0.006545668 0 5063100 -0.0065456737 -0.0065456737 8.1482552e-07 3.1045398e-06 4.1308715e-06 -4.7909347e-06 -0.0065456737 0 5063200 -0.0065456794 -0.0065456794 7.9924486e-07 3.0366901e-06 4.0404962e-06 -4.6794517e-06 -0.0065456794 0 5063300 -0.0065456849 -0.0065456849 7.8396807e-07 2.9709018e-06 3.9528817e-06 -4.5718793e-06 -0.0065456849 0 5063400 -0.0065456903 -0.0065456903 7.6899593e-07 2.9071018e-06 3.8679292e-06 -4.4680432e-06 -0.0065456903 0 5063500 -0.0065456956 -0.0065456956 7.5432843e-07 2.84522e-06 3.7855435e-06 -4.3677782e-06 -0.0065456956 0 5063600 -0.0065457008 -0.0065457008 7.399648e-07 2.7851887e-06 3.7056332e-06 -4.2709275e-06 -0.0065457008 0 5063700 -0.0065457058 -0.0065457058 7.2590364e-07 2.7269432e-06 3.6281107e-06 -4.177343e-06 -0.0065457058 0 5063800 -0.0065457108 -0.0065457108 7.1214298e-07 2.670421e-06 3.5528917e-06 -4.0868837e-06 -0.0065457108 0 5063900 -0.0065457156 -0.0065457156 6.9868032e-07 2.6155621e-06 3.4798951e-06 -3.9994163e-06 -0.0065457156 0 5064000 -0.0065457204 -0.0065457204 6.8551273e-07 2.5623089e-06 3.4090433e-06 -3.9148139e-06 -0.0065457204 0 5064100 -0.006545725 -0.006545725 6.7263691e-07 2.5106058e-06 3.3402612e-06 -3.8329563e-06 -0.006545725 0 5064200 -0.0065457296 -0.0065457296 6.6004919e-07 2.4603995e-06 3.2734771e-06 -3.7537291e-06 -0.0065457296 0 5064300 -0.0065457341 -0.0065457341 6.4774563e-07 2.4116386e-06 3.2086219e-06 -3.6770236e-06 -0.0065457341 0 5064400 -0.0065457385 -0.0065457385 6.3572202e-07 2.3642737e-06 3.145629e-06 -3.6027367e-06 -0.0065457385 0 5064500 -0.0065457428 -0.0065457428 6.2397396e-07 2.3182573e-06 3.0844346e-06 -3.53077e-06 -0.0065457428 0 5064600 -0.006545747 -0.006545747 6.1249686e-07 2.2735436e-06 3.0249772e-06 -3.4610303e-06 -0.006545747 0 5064700 -0.0065457512 -0.0065457512 6.0128597e-07 2.2300886e-06 2.9671977e-06 -3.3934284e-06 -0.0065457512 0 5064800 -0.0065457553 -0.0065457553 5.9033647e-07 2.1878499e-06 2.9110391e-06 -3.3278797e-06 -0.0065457553 0 5064900 -0.0065457593 -0.0065457593 5.7964338e-07 2.1467868e-06 2.8564468e-06 -3.2643035e-06 -0.0065457593 0 5065000 -0.0065457632 -0.0065457632 5.6920168e-07 2.1068599e-06 2.8033681e-06 -3.2026229e-06 -0.0065457632 0 5065100 -0.0065457671 -0.0065457671 5.5900632e-07 2.0680314e-06 2.7517523e-06 -3.1427648e-06 -0.0065457671 0 5065200 -0.0065457709 -0.0065457709 5.4905218e-07 2.0302649e-06 2.7015506e-06 -3.0846591e-06 -0.0065457709 0 5065300 -0.0065457746 -0.0065457746 5.3933414e-07 1.9935254e-06 2.6527162e-06 -3.0282391e-06 -0.0065457746 0 5065400 -0.0065457783 -0.0065457783 5.2984709e-07 1.957779e-06 2.6052036e-06 -2.9734414e-06 -0.0065457783 0 5065500 -0.0065457819 -0.0065457819 5.2058589e-07 1.9229932e-06 2.5589695e-06 -2.920205e-06 -0.0065457819 0 5065600 -0.0065457855 -0.0065457855 5.1154548e-07 1.8891367e-06 2.5139718e-06 -2.8684721e-06 -0.0065457855 0 5065700 -0.006545789 -0.006545789 5.0272079e-07 1.8561793e-06 2.4701703e-06 -2.8181872e-06 -0.006545789 0 5065800 -0.0065457924 -0.0065457924 4.941068e-07 1.8240918e-06 2.427526e-06 -2.7692973e-06 -0.0065457924 0 5065900 -0.0065457958 -0.0065457958 4.8569856e-07 1.7928461e-06 2.3860014e-06 -2.7217519e-06 -0.0065457958 0 5066000 -0.0065457992 -0.0065457992 4.7749115e-07 1.7624154e-06 2.3455605e-06 -2.6755024e-06 -0.0065457992 0 5066100 -0.0065458025 -0.0065458025 4.6947972e-07 1.7327734e-06 2.3061683e-06 -2.6305026e-06 -0.0065458025 0 5066200 -0.0065458057 -0.0065458057 4.6165951e-07 1.7038951e-06 2.2677916e-06 -2.5867082e-06 -0.0065458057 0 5066300 -0.0065458089 -0.0065458089 4.5402579e-07 1.6757563e-06 2.2303977e-06 -2.5440766e-06 -0.0065458089 0 5066400 -0.0065458121 -0.0065458121 4.4657394e-07 1.6483335e-06 2.1939558e-06 -2.5025674e-06 -0.0065458121 0 5066500 -0.0065458152 -0.0065458152 4.3929942e-07 1.6216043e-06 2.1584356e-06 -2.4621416e-06 -0.0065458152 0 5066600 -0.0065458182 -0.0065458182 4.3219775e-07 1.5955469e-06 2.1238082e-06 -2.4227619e-06 -0.0065458182 0 5066700 -0.0065458213 -0.0065458213 4.2526455e-07 1.5701404e-06 2.0900458e-06 -2.3843925e-06 -0.0065458213 0 5066800 -0.0065458242 -0.0065458242 4.1849552e-07 1.5453646e-06 2.0571213e-06 -2.3469993e-06 -0.0065458242 0 5066900 -0.0065458272 -0.0065458272 4.1188644e-07 1.5211999e-06 2.0250087e-06 -2.3105493e-06 -0.0065458272 0 5067000 -0.0065458301 -0.0065458301 4.0543319e-07 1.4976275e-06 1.9936831e-06 -2.275011e-06 -0.0065458301 0 5067100 -0.0065458329 -0.0065458329 3.9913174e-07 1.4746293e-06 1.9631202e-06 -2.2403543e-06 -0.0065458329 0 5067200 -0.0065458357 -0.0065458357 3.9297815e-07 1.4521877e-06 1.9332967e-06 -2.2065499e-06 -0.0065458357 0 5067300 -0.0065458385 -0.0065458385 3.8696854e-07 1.4302858e-06 1.90419e-06 -2.1735702e-06 -0.0065458385 0 5067400 -0.0065458412 -0.0065458412 3.8109915e-07 1.4089073e-06 1.8757785e-06 -2.1413883e-06 -0.0065458412 0 5067500 -0.006545844 -0.006545844 3.753663e-07 1.3880364e-06 1.848041e-06 -2.1099785e-06 -0.006545844 0 5067600 -0.0065458466 -0.0065458466 3.6976642e-07 1.3676578e-06 1.8209575e-06 -2.079316e-06 -0.0065458466 0 5067700 -0.0065458493 -0.0065458493 3.6429595e-07 1.3477569e-06 1.7945082e-06 -2.0493772e-06 -0.0065458493 0 5067800 -0.0065458519 -0.0065458519 3.5895153e-07 1.3283194e-06 1.7686743e-06 -2.0201392e-06 -0.0065458519 0 5067891 -0.0065458542 -0.0065458542 3.5419479e-07 1.3110225e-06 1.7456849e-06 -1.9941231e-06 -0.0065458542 0 Loop time of 43.7913 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654480222389 -0.00654585417982 -0.00654585420539 Force two-norm initial, final = 6.16058e-05 5.05647e-06 Force max component initial, final = 5.71819e-05 1.29808e-06 Final line search alpha, max atom move = 1 1.29808e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.303 | 39.303 | 39.303 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88515 | 0.88515 | 0.88515 | 0.0 | 2.02 Output | 0.0034485 | 0.0034485 | 0.0034485 | 0.0 | 0.01 Modify | 0.051448 | 0.051448 | 0.051448 | 0.0 | 0.12 Other | | 3.549 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5067891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5067891 -0.0065421971 -0.0065421971 0.0050631253 -0.0031600656 0.00099087336 0.017358568 -0.0065421971 0 5067900 -0.0065422089 -0.0065422089 0.0013900158 -0.0028762042 -0.00042906325 0.0074753149 -0.0065422089 0 5068000 -0.0065422282 -0.0065422282 1.7565944e-06 4.5717641e-06 1.135849e-05 -1.0660471e-05 -0.0065422282 0 5068100 -0.0065422439 -0.0065422439 1.7274228e-06 8.9096606e-06 8.9559618e-06 -1.2683354e-05 -0.0065422439 0 5068200 -0.0065422589 -0.0065422589 1.7082848e-06 8.6570834e-06 8.6838262e-06 -1.2216055e-05 -0.0065422589 0 5068300 -0.0065422732 -0.0065422732 1.687609e-06 8.4043638e-06 8.4299805e-06 -1.1771517e-05 -0.0065422732 0 5068400 -0.0065422869 -0.0065422869 1.665609e-06 8.1607964e-06 8.1853811e-06 -1.1349351e-05 -0.0065422869 0 5068500 -0.0065423 -0.0065423 1.6424844e-06 7.9260343e-06 7.9496288e-06 -1.094821e-05 -0.0065423 0 5068600 -0.0065423126 -0.0065423126 1.6184157e-06 7.6997218e-06 7.7223662e-06 -1.0566841e-05 -0.0065423126 0 5068700 -0.0065423246 -0.0065423246 1.5935654e-06 7.481519e-06 7.5032515e-06 -1.0204074e-05 -0.0065423246 0 5068800 -0.0065423362 -0.0065423362 1.5680802e-06 7.2711008e-06 7.2919581e-06 -9.8588182e-06 -0.0065423362 0 5068900 -0.0065423473 -0.0065423473 1.5420922e-06 7.0681564e-06 7.0881736e-06 -9.5300533e-06 -0.0065423473 0 5069000 -0.006542358 -0.006542358 1.5157199e-06 6.8723884e-06 6.8915992e-06 -9.2168278e-06 -0.006542358 0 5069100 -0.0065423683 -0.0065423683 1.4890698e-06 6.6835126e-06 6.701949e-06 -8.9182522e-06 -0.0065423683 0 5069200 -0.0065423782 -0.0065423782 1.4622373e-06 6.5012568e-06 6.5189497e-06 -8.6334947e-06 -0.0065423782 0 5069300 -0.0065423878 -0.0065423878 1.4353075e-06 6.3253605e-06 6.3423395e-06 -8.3617775e-06 -0.0065423878 0 5069400 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1.1737923e-06 4.8662286e-06 4.877446e-06 -6.2222977e-06 -0.0065424678 0 5070400 -0.0065424746 -0.0065424746 1.1492982e-06 4.7459492e-06 4.756707e-06 -6.0547616e-06 -0.0065424746 0 5070500 -0.0065424811 -0.0065424811 1.1252052e-06 4.6296429e-06 4.6399587e-06 -5.8939861e-06 -0.0065424811 0 5070600 -0.0065424875 -0.0065424875 1.1015269e-06 4.5171601e-06 4.5270512e-06 -5.7396308e-06 -0.0065424875 0 5070700 -0.0065424938 -0.0065424938 1.0782743e-06 4.4083578e-06 4.4178405e-06 -5.5913754e-06 -0.0065424938 0 5070800 -0.0065424998 -0.0065424998 1.0554563e-06 4.3030985e-06 4.3121886e-06 -5.4489181e-06 -0.0065424998 0 5070900 -0.0065425057 -0.0065425057 1.0330795e-06 4.2012504e-06 4.209963e-06 -5.3119748e-06 -0.0065425057 0 5071000 -0.0065425115 -0.0065425115 1.0111488e-06 4.102687e-06 4.1110367e-06 -5.1802774e-06 -0.0065425115 0 5071100 -0.0065425172 -0.0065425172 9.8966716e-07 4.007287e-06 4.0152876e-06 -5.0535731e-06 -0.0065425172 0 5071200 -0.0065425227 -0.0065425227 9.6863641e-07 3.9149339e-06 3.9225988e-06 -4.9316235e-06 -0.0065425227 0 5071300 -0.006542528 -0.006542528 9.480568e-07 3.8255158e-06 3.832858e-06 -4.8142034e-06 -0.006542528 0 5071400 -0.0065425333 -0.0065425333 9.2792751e-07 3.7389255e-06 3.7459572e-06 -4.7011002e-06 -0.0065425333 0 5071500 -0.0065425385 -0.0065425385 9.082466e-07 3.6550599e-06 3.6617929e-06 -4.592113e-06 -0.0065425385 0 5071600 -0.0065425435 -0.0065425435 8.8901124e-07 3.57382e-06 3.5802658e-06 -4.487052e-06 -0.0065425435 0 5071700 -0.0065425484 -0.0065425484 8.7021779e-07 3.4951107e-06 3.5012802e-06 -4.3857376e-06 -0.0065425484 0 5071800 -0.0065425533 -0.0065425533 8.5186184e-07 3.4188408e-06 3.4247446e-06 -4.2879999e-06 -0.0065425533 0 5071900 -0.006542558 -0.006542558 8.3393841e-07 3.3449227e-06 3.3505707e-06 -4.1936782e-06 -0.006542558 0 5072000 -0.0065425626 -0.0065425626 8.1644194e-07 3.273272e-06 3.278674e-06 -4.1026202e-06 -0.0065425626 0 5072100 -0.0065425672 -0.0065425672 7.9936642e-07 3.2038078e-06 3.2089732e-06 -4.0146817e-06 -0.0065425672 0 5072200 -0.0065425717 -0.0065425717 7.8270545e-07 3.1364524e-06 3.14139e-06 -3.9297261e-06 -0.0065425717 0 5072300 -0.006542576 -0.006542576 7.6645223e-07 3.071131e-06 3.0758495e-06 -3.8476237e-06 -0.006542576 0 5072400 -0.0065425803 -0.0065425803 7.5059973e-07 3.0077717e-06 3.0122793e-06 -3.7682518e-06 -0.0065425803 0 5072500 -0.0065425846 -0.0065425846 7.3514069e-07 2.9463054e-06 2.9506102e-06 -3.6914936e-06 -0.0065425846 0 5072600 -0.0065425887 -0.0065425887 7.200676e-07 2.8866659e-06 2.8907754e-06 -3.6172385e-06 -0.0065425887 0 5072700 -0.0065425928 -0.0065425928 7.0537289e-07 2.8287892e-06 2.8327108e-06 -3.5453813e-06 -0.0065425928 0 5072800 -0.0065425968 -0.0065425968 6.9104879e-07 2.7726139e-06 2.7763547e-06 -3.4758222e-06 -0.0065425968 0 5072900 -0.0065426008 -0.0065426008 6.770875e-07 2.718081e-06 2.7216478e-06 -3.4084663e-06 -0.0065426008 0 5073000 -0.0065426047 -0.0065426047 6.6348115e-07 2.6651337e-06 2.6685331e-06 -3.3432233e-06 -0.0065426047 0 5073100 -0.0065426085 -0.0065426085 6.5022187e-07 2.6137174e-06 2.6169556e-06 -3.2800074e-06 -0.0065426085 0 5073200 -0.0065426122 -0.0065426122 6.3730176e-07 2.5637795e-06 2.5668626e-06 -3.2187368e-06 -0.0065426122 0 5073300 -0.0065426159 -0.0065426159 6.2471295e-07 2.5152695e-06 2.5182032e-06 -3.1593338e-06 -0.0065426159 0 5073400 -0.0065426196 -0.0065426196 6.1244761e-07 2.4681386e-06 2.4709287e-06 -3.1017245e-06 -0.0065426196 0 5073500 -0.0065426232 -0.0065426232 6.0049796e-07 2.4223402e-06 2.4249919e-06 -3.0458382e-06 -0.0065426232 0 5073600 -0.0065426267 -0.0065426267 5.888563e-07 2.377829e-06 2.3803475e-06 -2.9916077e-06 -0.0065426267 0 5073700 -0.0065426302 -0.0065426302 5.7751499e-07 2.3345618e-06 2.3369521e-06 -2.9389689e-06 -0.0065426302 0 5073800 -0.0065426336 -0.0065426336 5.6646651e-07 2.2924967e-06 2.2947636e-06 -2.8878608e-06 -0.0065426336 0 5073900 -0.006542637 -0.006542637 5.5570342e-07 2.2515935e-06 2.2537417e-06 -2.838225e-06 -0.006542637 0 5074000 -0.0065426404 -0.0065426404 5.452184e-07 2.2118136e-06 2.2138475e-06 -2.7900058e-06 -0.0065426404 0 5074100 -0.0065426437 -0.0065426437 5.3500424e-07 2.1731195e-06 2.1750434e-06 -2.7431503e-06 -0.0065426437 0 5074200 -0.0065426469 -0.0065426469 5.2505385e-07 2.1354755e-06 2.1372935e-06 -2.6976075e-06 -0.0065426469 0 5074300 -0.0065426501 -0.0065426501 5.1536028e-07 2.098847e-06 2.1005629e-06 -2.6533291e-06 -0.0065426501 0 5074400 -0.0065426533 -0.0065426533 5.059167e-07 2.0632005e-06 2.0648183e-06 -2.6102687e-06 -0.0065426533 0 5074500 -0.0065426564 -0.0065426564 4.9671643e-07 2.028504e-06 2.0300273e-06 -2.568382e-06 -0.0065426564 0 5074600 -0.0065426595 -0.0065426595 4.8775291e-07 1.9947265e-06 1.9961589e-06 -2.5276267e-06 -0.0065426595 0 5074700 -0.0065426625 -0.0065426625 4.7901973e-07 1.9618383e-06 1.9631831e-06 -2.4879623e-06 -0.0065426625 0 5074800 -0.0065426655 -0.0065426655 4.705106e-07 1.9298106e-06 1.9310712e-06 -2.4493499e-06 -0.0065426655 0 5074900 -0.0065426685 -0.0065426685 4.6221941e-07 1.8986157e-06 1.8997952e-06 -2.4117526e-06 -0.0065426685 0 5075000 -0.0065426714 -0.0065426714 4.5414015e-07 1.8682269e-06 1.8693283e-06 -2.3751347e-06 -0.0065426714 0 5075100 -0.0065426743 -0.0065426743 4.4626698e-07 1.8386185e-06 1.8396447e-06 -2.3394623e-06 -0.0065426743 0 5075200 -0.0065426772 -0.0065426772 4.385942e-07 1.8097657e-06 1.8107196e-06 -2.3047026e-06 -0.0065426772 0 5075300 -0.00654268 -0.00654268 4.3111622e-07 1.7816444e-06 1.7825287e-06 -2.2708245e-06 -0.00654268 0 5075400 -0.0065426828 -0.0065426828 4.2382762e-07 1.7542318e-06 1.7550491e-06 -2.237798e-06 -0.0065426828 0 5075500 -0.0065426856 -0.0065426856 4.1672311e-07 1.7275054e-06 1.7282583e-06 -2.2055944e-06 -0.0065426856 0 5075600 -0.0065426883 -0.0065426883 4.0979753e-07 1.7014439e-06 1.7021347e-06 -2.174186e-06 -0.0065426883 0 5075700 -0.006542691 -0.006542691 4.0304587e-07 1.6760265e-06 1.6766576e-06 -2.1435465e-06 -0.006542691 0 5075800 -0.0065426937 -0.0065426937 3.9646322e-07 1.6512332e-06 1.6518068e-06 -2.1136504e-06 -0.0065426937 0 5075900 -0.0065426963 -0.0065426963 3.9004484e-07 1.6270448e-06 1.6275631e-06 -2.0844734e-06 -0.0065426963 0 5076000 -0.0065426989 -0.0065426989 3.8378609e-07 1.6034426e-06 1.6039077e-06 -2.055992e-06 -0.0065426989 0 5076100 -0.0065427015 -0.0065427015 3.7768247e-07 1.5804087e-06 1.5808226e-06 -2.0281839e-06 -0.0065427015 0 5076200 -0.0065427041 -0.0065427041 3.7172959e-07 1.5579257e-06 1.5582904e-06 -2.0010273e-06 -0.0065427041 0 5076300 -0.0065427066 -0.0065427066 3.659232e-07 1.535977e-06 1.5362942e-06 -1.9745016e-06 -0.0065427066 0 5076400 -0.0065427091 -0.0065427091 3.6025916e-07 1.5145463e-06 1.5148179e-06 -1.9485867e-06 -0.0065427091 0 5076500 -0.0065427116 -0.0065427116 3.5473344e-07 1.493618e-06 1.4938458e-06 -1.9232635e-06 -0.0065427116 0 5076600 -0.006542714 -0.006542714 3.4934212e-07 1.4731771e-06 1.4733628e-06 -1.8985136e-06 -0.006542714 0 5076700 -0.0065427164 -0.0065427164 3.4408142e-07 1.4532091e-06 1.4533542e-06 -1.874319e-06 -0.0065427164 0 5076800 -0.0065427188 -0.0065427188 3.3894764e-07 1.4336998e-06 1.4338059e-06 -1.8506629e-06 -0.0065427188 0 5076900 -0.0065427212 -0.0065427212 3.3393719e-07 1.4146358e-06 1.4147044e-06 -1.8275286e-06 -0.0065427212 0 5077000 -0.0065427236 -0.0065427236 3.2904658e-07 1.3960038e-06 1.3960363e-06 -1.8049004e-06 -0.0065427236 0 5077100 -0.0065427259 -0.0065427259 3.2427245e-07 1.3777913e-06 1.3777891e-06 -1.7827631e-06 -0.0065427259 0 5077200 -0.0065427282 -0.0065427282 3.1961151e-07 1.3599859e-06 1.3599505e-06 -1.7611018e-06 -0.0065427282 0 5077300 -0.0065427305 -0.0065427305 3.1506057e-07 1.3425759e-06 1.3425084e-06 -1.7399026e-06 -0.0065427305 0 5077400 -0.0065427327 -0.0065427327 3.1061653e-07 1.3255497e-06 1.3254515e-06 -1.7191516e-06 -0.0065427327 0 5077500 -0.006542735 -0.006542735 3.0627639e-07 1.3088964e-06 1.3087686e-06 -1.6988359e-06 -0.006542735 0 5077600 -0.0065427372 -0.0065427372 3.0203725e-07 1.2926053e-06 1.2924491e-06 -1.6789427e-06 -0.0065427372 0 5077700 -0.0065427394 -0.0065427394 2.9789626e-07 1.276666e-06 1.2764825e-06 -1.6594597e-06 -0.0065427394 0 5077800 -0.0065427416 -0.0065427416 2.938507e-07 1.2610685e-06 1.2608588e-06 -1.6403752e-06 -0.0065427416 0 5077891 -0.0065427435 -0.0065427435 2.902499e-07 1.2471637e-06 1.2469311e-06 -1.6233451e-06 -0.0065427435 0 Loop time of 43.8777 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006542197147 -0.00654274350928 -0.00654274353074 Force two-norm initial, final = 4.85559e-05 4.63262e-06 Force max component initial, final = 4.59141e-05 1.10687e-06 Final line search alpha, max atom move = 1 1.10687e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98342 | 0.98342 | 0.98342 | 0.0 | 2.24 Output | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.10 Modify | 0.051705 | 0.051705 | 0.051705 | 0.0 | 0.12 Other | | 3.277 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5077891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5077891 -0.0065396025 -0.0065396025 0.0044279066 -0.0025548045 0.00055914401 0.01527938 -0.0065396025 0 5077900 -0.0065396114 -0.0065396114 0.0012176294 -0.0023788073 -0.00055151008 0.0065832055 -0.0065396114 0 5078000 -0.0065396256 -0.0065396256 1.8686019e-06 5.2939346e-06 8.7297293e-06 -8.4178584e-06 -0.0065396256 0 5078100 -0.0065396369 -0.0065396369 1.8275852e-06 8.5897569e-06 7.1172746e-06 -1.0224276e-05 -0.0065396369 0 5078200 -0.0065396478 -0.0065396478 1.7957859e-06 8.3494834e-06 6.9071886e-06 -9.8693143e-06 -0.0065396478 0 5078300 -0.0065396583 -0.0065396583 1.7636017e-06 8.1109367e-06 6.7106862e-06 -9.5308178e-06 -0.0065396583 0 5078400 -0.0065396683 -0.0065396683 1.7311501e-06 7.8809247e-06 6.5211678e-06 -9.2086422e-06 -0.0065396683 0 5078500 -0.0065396779 -0.0065396779 1.6985403e-06 7.6591232e-06 6.3383415e-06 -8.9018437e-06 -0.0065396779 0 5078600 -0.0065396872 -0.0065396872 1.6658696e-06 7.4452042e-06 6.1619451e-06 -8.6095404e-06 -0.0065396872 0 5078700 -0.0065396961 -0.0065396961 1.6332249e-06 7.2388542e-06 5.9917278e-06 -8.3309072e-06 -0.0065396961 0 5078800 -0.0065397047 -0.0065397047 1.6006832e-06 7.0397732e-06 5.8274492e-06 -8.0651727e-06 -0.0065397047 0 5078900 -0.006539713 -0.006539713 1.5683129e-06 6.8476742e-06 5.6688792e-06 -7.8116146e-06 -0.006539713 0 5079000 -0.0065397209 -0.0065397209 1.5361744e-06 6.6622827e-06 5.5157972e-06 -7.5695568e-06 -0.0065397209 0 5079100 -0.0065397287 -0.0065397287 1.5043205e-06 6.483336e-06 5.3679917e-06 -7.338366e-06 -0.0065397287 0 5079200 -0.0065397361 -0.0065397361 1.4727979e-06 6.3105824e-06 5.22526e-06 -7.1174485e-06 -0.0065397361 0 5079300 -0.0065397433 -0.0065397433 1.441647e-06 6.1437811e-06 5.087408e-06 -6.906248e-06 -0.0065397433 0 5079400 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1.1561922e-06 4.7568968e-06 3.9398381e-06 -5.2281582e-06 -0.0065398048 0 5080400 -0.0065398101 -0.0065398101 1.1305633e-06 4.6422881e-06 3.8449015e-06 -5.0954997e-06 -0.0065398101 0 5080500 -0.0065398152 -0.0065398152 1.1054873e-06 4.5314187e-06 3.7530486e-06 -4.9680056e-06 -0.0065398152 0 5080600 -0.0065398202 -0.0065398202 1.0809636e-06 4.4241499e-06 3.6641659e-06 -4.845425e-06 -0.0065398202 0 5080700 -0.0065398252 -0.0065398252 1.0569904e-06 4.3203483e-06 3.5781444e-06 -4.7275215e-06 -0.0065398252 0 5080800 -0.00653983 -0.00653983 1.0335646e-06 4.2198861e-06 3.4948795e-06 -4.6140719e-06 -0.00653983 0 5080900 -0.0065398347 -0.0065398347 1.010682e-06 4.1226404e-06 3.4142708e-06 -4.5048652e-06 -0.0065398347 0 5081000 -0.0065398393 -0.0065398393 9.8833755e-07 4.0284934e-06 3.3362218e-06 -4.3997025e-06 -0.0065398393 0 5081100 -0.0065398438 -0.0065398438 9.6652539e-07 3.9373319e-06 3.2606397e-06 -4.2983954e-06 -0.0065398438 0 5081200 -0.0065398482 -0.0065398482 9.4523889e-07 3.8490474e-06 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5.267395e-07 2.2136295e-06 1.8304558e-06 -2.4638668e-06 -0.0065399461 0 5084100 -0.0065399489 -0.0065399489 5.1680299e-07 2.1762772e-06 1.7994556e-06 -2.4253238e-06 -0.0065399489 0 5084200 -0.0065399517 -0.0065399517 5.0712734e-07 2.1399281e-06 1.7692885e-06 -2.3878345e-06 -0.0065399517 0 5084300 -0.0065399545 -0.0065399545 4.9770531e-07 2.1045495e-06 1.7399274e-06 -2.3513609e-06 -0.0065399545 0 5084400 -0.0065399573 -0.0065399573 4.8852978e-07 2.0701098e-06 1.7113462e-06 -2.3158666e-06 -0.0065399573 0 5084500 -0.00653996 -0.00653996 4.7959385e-07 2.0365787e-06 1.6835196e-06 -2.2813167e-06 -0.00653996 0 5084600 -0.0065399627 -0.0065399627 4.7089079e-07 2.0039268e-06 1.6564233e-06 -2.2476778e-06 -0.0065399627 0 5084700 -0.0065399653 -0.0065399653 4.6241399e-07 1.9721259e-06 1.630034e-06 -2.2149179e-06 -0.0065399653 0 5084800 -0.006539968 -0.006539968 4.5415707e-07 1.9411487e-06 1.6043289e-06 -2.1830064e-06 -0.006539968 0 5084900 -0.0065399706 -0.0065399706 4.461138e-07 1.910969e-06 1.5792864e-06 -2.151914e-06 -0.0065399706 0 5085000 -0.0065399732 -0.0065399732 4.3827809e-07 1.8815614e-06 1.5548853e-06 -2.1216125e-06 -0.0065399732 0 5085100 -0.0065399757 -0.0065399757 4.3064403e-07 1.8529015e-06 1.5311055e-06 -2.0920749e-06 -0.0065399757 0 5085200 -0.0065399782 -0.0065399782 4.2320587e-07 1.8249656e-06 1.5079273e-06 -2.0632753e-06 -0.0065399782 0 5085300 -0.0065399807 -0.0065399807 4.1595803e-07 1.7977312e-06 1.4853318e-06 -2.035189e-06 -0.0065399807 0 5085400 -0.0065399832 -0.0065399832 4.0889505e-07 1.7711762e-06 1.4633009e-06 -2.007792e-06 -0.0065399832 0 5085500 -0.0065399857 -0.0065399857 4.0201165e-07 1.7452795e-06 1.441817e-06 -1.9810616e-06 -0.0065399857 0 5085600 -0.0065399881 -0.0065399881 3.9530269e-07 1.7200207e-06 1.4208632e-06 -1.9549758e-06 -0.0065399881 0 5085700 -0.0065399905 -0.0065399905 3.8876318e-07 1.6953799e-06 1.400423e-06 -1.9295134e-06 -0.0065399905 0 5085800 -0.0065399929 -0.0065399929 3.8238823e-07 1.6713383e-06 1.3804806e-06 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0 5086800 -0.0065400155 -0.0065400155 3.267178e-07 1.4601299e-06 1.2053298e-06 -1.6853063e-06 -0.0065400155 0 5086900 -0.0065400177 -0.0065400177 3.2187018e-07 1.4415953e-06 1.1899639e-06 -1.6659487e-06 -0.0065400177 0 5087000 -0.0065400198 -0.0065400198 3.1713878e-07 1.4234765e-06 1.1749437e-06 -1.6470039e-06 -0.0065400198 0 5087100 -0.006540022 -0.006540022 3.125203e-07 1.4057616e-06 1.1602591e-06 -1.6284597e-06 -0.006540022 0 5087200 -0.0065400241 -0.0065400241 3.0801153e-07 1.3884386e-06 1.1459002e-06 -1.6103043e-06 -0.0065400241 0 5087300 -0.0065400262 -0.0065400262 3.0360937e-07 1.3714965e-06 1.1318578e-06 -1.5925261e-06 -0.0065400262 0 5087400 -0.0065400282 -0.0065400282 2.9931082e-07 1.3549241e-06 1.1181227e-06 -1.5751143e-06 -0.0065400282 0 5087500 -0.0065400303 -0.0065400303 2.9511294e-07 1.3387109e-06 1.104686e-06 -1.5580581e-06 -0.0065400303 0 5087600 -0.0065400323 -0.0065400323 2.9101289e-07 1.3228467e-06 1.0915394e-06 -1.5413474e-06 -0.0065400323 0 5087700 -0.0065400343 -0.0065400343 2.8700795e-07 1.3073215e-06 1.0786745e-06 -1.5249722e-06 -0.0065400343 0 5087800 -0.0065400363 -0.0065400363 2.8309543e-07 1.2921259e-06 1.0660834e-06 -1.508923e-06 -0.0065400363 0 5087891 -0.0065400382 -0.0065400382 2.7961318e-07 1.2785764e-06 1.054857e-06 -1.4945938e-06 -0.0065400382 0 Loop time of 43.8956 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653960250232 -0.00654003813411 -0.00654003815393 Force two-norm initial, final = 4.25101e-05 4.4522e-06 Force max component initial, final = 4.04293e-05 1.00396e-06 Final line search alpha, max atom move = 1 1.00396e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85526 | 0.85526 | 0.85526 | 0.0 | 1.95 Output | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.01 Modify | 0.08422 | 0.08422 | 0.08422 | 0.0 | 0.19 Other | | 3.39 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5087891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5087891 -0.0065373241 -0.0065373241 0.0038919468 -0.0017445051 0.00085638273 0.012563963 -0.0065373241 0 5087900 -0.0065373302 -0.0065373302 0.0010715125 -0.0018316431 -0.00031108567 0.0053572663 -0.0065373302 0 5088000 -0.0065373402 -0.0065373402 1.8126442e-06 5.1315072e-06 6.9899667e-06 -6.6835412e-06 -0.0065373402 0 5088100 -0.0065373485 -0.0065373485 1.7686667e-06 7.7938732e-06 5.6407459e-06 -8.1286189e-06 -0.0065373485 0 5088200 -0.0065373565 -0.0065373565 1.7322643e-06 7.5819953e-06 5.4791358e-06 -7.8643381e-06 -0.0065373565 0 5088300 -0.0065373642 -0.0065373642 1.6961343e-06 7.3719067e-06 5.3281929e-06 -7.6116967e-06 -0.0065373642 0 5088400 -0.0065373715 -0.0065373715 1.6603328e-06 7.1691823e-06 5.1824832e-06 -7.370667e-06 -0.0065373715 0 5088500 -0.0065373787 -0.0065373787 1.6249112e-06 6.9735477e-06 5.0417923e-06 -7.1406064e-06 -0.0065373787 0 5088600 -0.0065373856 -0.0065373856 1.5899142e-06 6.7847254e-06 4.9059294e-06 -6.9209122e-06 -0.0065373856 0 5088700 -0.0065373922 -0.0065373922 1.5553807e-06 6.60245e-06 4.7747115e-06 -6.7110195e-06 -0.0065373922 0 5088800 -0.0065373986 -0.0065373986 1.5213438e-06 6.4264673e-06 4.6479627e-06 -6.5103985e-06 -0.0065373986 0 5088900 -0.0065374049 -0.0065374049 1.4878321e-06 6.2565338e-06 4.5255145e-06 -6.3185522e-06 -0.0065374049 0 5089000 -0.0065374109 -0.0065374109 1.4548693e-06 6.0924164e-06 4.4072053e-06 -6.1350139e-06 -0.0065374109 0 5089100 -0.0065374167 -0.0065374167 1.4224753e-06 5.9338916e-06 4.2928797e-06 -5.9593454e-06 -0.0065374167 0 5089200 -0.0065374224 -0.0065374224 1.3906664e-06 5.7807454e-06 4.1823888e-06 -5.791135e-06 -0.0065374224 0 5089300 -0.0065374279 -0.0065374279 1.3594555e-06 5.6327728e-06 4.0755894e-06 -5.6299956e-06 -0.0065374279 0 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-0.0065374757 1.0813193e-06 4.3980896e-06 3.1829571e-06 -4.3370888e-06 -0.0065374757 0 5090400 -0.0065374799 -0.0065374799 1.0568808e-06 4.2956716e-06 3.108799e-06 -4.2338282e-06 -0.0065374799 0 5090500 -0.006537484 -0.006537484 1.033035e-06 4.1965325e-06 3.0369997e-06 -4.1344273e-06 -0.006537484 0 5090600 -0.006537488 -0.006537488 1.0097736e-06 4.1005527e-06 2.9674743e-06 -4.038706e-06 -0.006537488 0 5090700 -0.006537492 -0.006537492 9.8708799e-07 4.0076172e-06 2.9001411e-06 -3.9464944e-06 -0.006537492 0 5090800 -0.0065374958 -0.0065374958 9.6496875e-07 3.9176158e-06 2.8349218e-06 -3.8576314e-06 -0.0065374958 0 5090900 -0.0065374996 -0.0065374996 9.4340627e-07 3.8304425e-06 2.771741e-06 -3.7719647e-06 -0.0065374996 0 5091000 -0.0065375033 -0.0065375033 9.2239048e-07 3.7459954e-06 2.7105261e-06 -3.6893501e-06 -0.0065375033 0 5091100 -0.006537507 -0.006537507 9.0191109e-07 3.6641769e-06 2.6512075e-06 -3.6096511e-06 -0.006537507 0 5091200 -0.0065375106 -0.0065375106 8.8195755e-07 3.5848927e-06 2.593718e-06 -3.5327381e-06 -0.0065375106 0 5091300 -0.0065375141 -0.0065375141 8.6251916e-07 3.5080528e-06 2.5379932e-06 -3.4584885e-06 -0.0065375141 0 5091400 -0.0065375175 -0.0065375175 8.4358507e-07 3.4335701e-06 2.4839709e-06 -3.3867858e-06 -0.0065375175 0 5091500 -0.006537521 -0.006537521 8.2514437e-07 3.3613613e-06 2.4315916e-06 -3.3175199e-06 -0.006537521 0 5091600 -0.0065375243 -0.0065375243 8.0718608e-07 3.2913461e-06 2.3807978e-06 -3.2505857e-06 -0.0065375243 0 5091700 -0.0065375276 -0.0065375276 7.8969924e-07 3.2234474e-06 2.3315343e-06 -3.185884e-06 -0.0065375276 0 5091800 -0.0065375309 -0.0065375309 7.7267288e-07 3.1575909e-06 2.2837478e-06 -3.1233201e-06 -0.0065375309 0 5091900 -0.0065375341 -0.0065375341 7.5609609e-07 3.0937054e-06 2.2373872e-06 -3.0628043e-06 -0.0065375341 0 5092000 -0.0065375372 -0.0065375372 7.3995803e-07 3.0317222e-06 2.1924033e-06 -3.0042514e-06 -0.0065375372 0 5092100 -0.0065375403 -0.0065375403 7.2424793e-07 2.9715752e-06 2.1487486e-06 -2.94758e-06 -0.0065375403 0 5092200 -0.0065375434 -0.0065375434 7.0895516e-07 2.913201e-06 2.1063776e-06 -2.8927131e-06 -0.0065375434 0 5092300 -0.0065375464 -0.0065375464 6.9406918e-07 2.8565384e-06 2.0652463e-06 -2.8395771e-06 -0.0065375464 0 5092400 -0.0065375494 -0.0065375494 6.795796e-07 2.8015287e-06 2.0253123e-06 -2.7881022e-06 -0.0065375494 0 5092500 -0.0065375524 -0.0065375524 6.654762e-07 2.7481153e-06 1.9865351e-06 -2.7382218e-06 -0.0065375524 0 5092600 -0.0065375553 -0.0065375553 6.5174888e-07 2.6962436e-06 1.9488753e-06 -2.6898723e-06 -0.0065375553 0 5092700 -0.0065375582 -0.0065375582 6.3838773e-07 2.6458613e-06 1.9122952e-06 -2.6429933e-06 -0.0065375582 0 5092800 -0.006537561 -0.006537561 6.2538303e-07 2.5969178e-06 1.8767585e-06 -2.5975272e-06 -0.006537561 0 5092900 -0.0065375638 -0.0065375638 6.1272522e-07 2.5493646e-06 1.84223e-06 -2.553419e-06 -0.0065375638 0 5093000 -0.0065375666 -0.0065375666 6.0040492e-07 2.503155e-06 1.8086761e-06 -2.5106163e-06 -0.0065375666 0 5093100 -0.0065375693 -0.0065375693 5.8841296e-07 2.4582437e-06 1.7760642e-06 -2.469069e-06 -0.0065375693 0 5093200 -0.006537572 -0.006537572 5.7674036e-07 2.4145874e-06 1.744363e-06 -2.4287293e-06 -0.006537572 0 5093300 -0.0065375747 -0.0065375747 5.6537832e-07 2.3721443e-06 1.7135423e-06 -2.3895517e-06 -0.0065375747 0 5093400 -0.0065375773 -0.0065375773 5.5431824e-07 2.3308742e-06 1.683573e-06 -2.3514925e-06 -0.0065375773 0 5093500 -0.00653758 -0.00653758 5.4355176e-07 2.2907382e-06 1.654427e-06 -2.31451e-06 -0.00653758 0 5093600 -0.0065375825 -0.0065375825 5.3307064e-07 2.251699e-06 1.6260774e-06 -2.2785645e-06 -0.0065375825 0 5093700 -0.0065375851 -0.0065375851 5.2286691e-07 2.2137204e-06 1.5984981e-06 -2.2436178e-06 -0.0065375851 0 5093800 -0.0065375876 -0.0065375876 5.1293274e-07 2.1767679e-06 1.571664e-06 -2.2096337e-06 -0.0065375876 0 5093900 -0.0065375902 -0.0065375902 5.0326052e-07 2.140808e-06 1.5455508e-06 -2.1765772e-06 -0.0065375902 0 5094000 -0.0065375926 -0.0065375926 4.9384284e-07 2.1058083e-06 1.5201353e-06 -2.1444151e-06 -0.0065375926 0 5094100 -0.0065375951 -0.0065375951 4.8467248e-07 2.0717378e-06 1.4953948e-06 -2.1131153e-06 -0.0065375951 0 5094200 -0.0065375975 -0.0065375975 4.7574237e-07 2.0385666e-06 1.4713078e-06 -2.0826473e-06 -0.0065375975 0 5094300 -0.0065375999 -0.0065375999 4.6704568e-07 2.0062657e-06 1.4478532e-06 -2.0529819e-06 -0.0065375999 0 5094400 -0.0065376023 -0.0065376023 4.5857573e-07 1.9748072e-06 1.4250109e-06 -2.0240909e-06 -0.0065376023 0 5094500 -0.0065376047 -0.0065376047 4.5032604e-07 1.9441643e-06 1.4027614e-06 -1.9959476e-06 -0.0065376047 0 5094600 -0.006537607 -0.006537607 4.4229029e-07 1.9143111e-06 1.3810859e-06 -1.9685261e-06 -0.006537607 0 5094700 -0.0065376094 -0.0065376094 4.3446232e-07 1.8852224e-06 1.3599662e-06 -1.9418017e-06 -0.0065376094 0 5094800 -0.0065376117 -0.0065376117 4.2683619e-07 1.8568743e-06 1.3393849e-06 -1.9157506e-06 -0.0065376117 0 5094842 -0.0065376126 -0.0065376126 4.2376645e-07 1.8454602e-06 1.3310982e-06 -1.9052591e-06 -0.0065376126 0 Loop time of 30.6056 on 1 procs for 6951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653732414836 -0.00653761260133 -0.00653761260133 Force two-norm initial, final = 3.49633e-05 4.77752e-06 Force max component initial, final = 3.32552e-05 1.06161e-06 Final line search alpha, max atom move = 0.5 5.30807e-07 Iterations, force evaluations = 6951 6952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.705 | 27.705 | 27.705 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66726 | 0.66726 | 0.66726 | 0.0 | 2.18 Output | 0.022838 | 0.022838 | 0.022838 | 0.0 | 0.07 Modify | 0.0076115 | 0.0076115 | 0.0076115 | 0.0 | 0.02 Other | | 2.203 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5094842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094842 -0.0065358006 -0.0065358006 0.0026183347 -0.0015988327 0.00012099214 0.0093328447 -0.0065358006 0 5094900 -0.0065358084 -0.0065358084 2.5670807e-06 -5.4899287e-05 -2.9994168e-06 6.5599946e-05 -0.0065358084 0 5095000 -0.006535815 -0.006535815 1.6435061e-06 7.00694e-06 4.7549993e-06 -6.8314211e-06 -0.006535815 0 5095100 -0.0065358215 -0.0065358215 1.607036e-06 6.9036081e-06 4.5703809e-06 -6.652881e-06 -0.0065358215 0 5095200 -0.0065358277 -0.0065358277 1.5712476e-06 6.7196401e-06 4.4493726e-06 -6.4552698e-06 -0.0065358277 0 5095300 -0.0065358337 -0.0065358337 1.5360654e-06 6.5418061e-06 4.3326467e-06 -6.2662566e-06 -0.0065358337 0 5095400 -0.0065358396 -0.0065358396 1.5015084e-06 6.3700669e-06 4.2198542e-06 -6.0853958e-06 -0.0065358396 0 5095500 -0.0065358452 -0.0065358452 1.4675921e-06 6.2041883e-06 4.1108475e-06 -5.9122595e-06 -0.0065358452 0 5095600 -0.0065358507 -0.0065358507 1.4343288e-06 6.0439459e-06 4.0054859e-06 -5.7464455e-06 -0.0065358507 0 5095700 -0.0065358561 -0.0065358561 1.4017274e-06 5.8891241e-06 3.9036338e-06 -5.5875757e-06 -0.0065358561 0 5095800 -0.0065358613 -0.0065358613 1.3697945e-06 5.7395167e-06 3.8051613e-06 -5.4352945e-06 -0.0065358613 0 5095900 -0.0065358663 -0.0065358663 1.338534e-06 5.5949258e-06 3.7099436e-06 -5.2892674e-06 -0.0065358663 0 5096000 -0.0065358713 -0.0065358713 1.3079478e-06 5.4551619e-06 3.6178606e-06 -5.1491791e-06 -0.0065358713 0 5096060 -0.0065358741 -0.0065358741 1.2902183e-06 5.3748914e-06 3.5649552e-06 -5.0691917e-06 -0.0065358741 0 Loop time of 5.37025 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653580061117 -0.00653587411866 -0.00653587411866 Force two-norm initial, final = 2.64359e-05 6.92243e-06 Force max component initial, final = 2.47098e-05 1.85294e-06 Final line search alpha, max atom move = 0.5 9.26471e-07 Iterations, force evaluations = 1218 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7933 | 4.7933 | 4.7933 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 2.53 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.02 Other | | 0.4392 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5096060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5096060 -0.0065345556 -0.0065345556 0.0019126701 -0.0011421162 0.00036349121 0.0065166354 -0.0065345556 0 5096100 -0.0065345613 -0.0065345613 8.7691539e-06 -0.00015333262 -1.8285187e-05 0.00019792527 -0.0065345613 0 5096200 -0.0065345707 -0.0065345707 1.9824754e-06 9.1170979e-06 5.9523079e-06 -9.1219797e-06 -0.0065345707 0 5096300 -0.0065345798 -0.0065345798 1.9411829e-06 9.0798435e-06 5.6435154e-06 -8.8998101e-06 -0.0065345798 0 5096400 -0.0065345885 -0.0065345885 1.9004903e-06 8.8276038e-06 5.4879151e-06 -8.614048e-06 -0.0065345885 0 5096500 -0.0065345969 -0.0065345969 1.8602014e-06 8.5838217e-06 5.338191e-06 -8.3414086e-06 -0.0065345969 0 5096600 -0.0065346051 -0.0065346051 1.8203705e-06 8.3486593e-06 5.1936396e-06 -8.0811874e-06 -0.0065346051 0 5096700 -0.0065346129 -0.0065346129 1.7810448e-06 8.1217739e-06 5.0540613e-06 -7.8327007e-06 -0.0065346129 0 5096800 -0.0065346205 -0.0065346205 1.7422649e-06 7.9028365e-06 4.9192663e-06 -7.595308e-06 -0.0065346205 0 5096900 -0.0065346278 -0.0065346278 1.7040655e-06 7.6915325e-06 4.7890722e-06 -7.3684082e-06 -0.0065346278 0 5097000 -0.0065346349 -0.0065346349 1.6664758e-06 7.487561e-06 4.6633043e-06 -7.1514378e-06 -0.0065346349 0 5097100 -0.0065346418 -0.0065346418 1.6295204e-06 7.2906342e-06 4.541795e-06 -6.943868e-06 -0.0065346418 0 5097200 -0.0065346485 -0.0065346485 1.5932194e-06 7.1004768e-06 4.4243836e-06 -6.745202e-06 -0.0065346485 0 5097300 -0.006534655 -0.006534655 1.5575891e-06 6.9168252e-06 4.3109157e-06 -6.5549735e-06 -0.006534655 0 5097400 -0.0065346613 -0.0065346613 1.5226422e-06 6.7394272e-06 4.2012433e-06 -6.3727439e-06 -0.0065346613 0 5097500 -0.0065346674 -0.0065346674 1.4883882e-06 6.5680413e-06 4.0952243e-06 -6.1981012e-06 -0.0065346674 0 5097600 -0.0065346734 -0.0065346734 1.4548337e-06 6.4024362e-06 3.9927225e-06 -6.0306576e-06 -0.0065346734 0 5097700 -0.0065346792 -0.0065346792 1.421983e-06 6.2423904e-06 3.8936069e-06 -5.8700484e-06 -0.0065346792 0 5097800 -0.0065346848 -0.0065346848 1.3898378e-06 6.0876918e-06 3.7977518e-06 -5.7159301e-06 -0.0065346848 0 5097900 -0.0065346903 -0.0065346903 1.3583982e-06 5.938137e-06 3.7050367e-06 -5.5679792e-06 -0.0065346903 0 5098000 -0.0065346957 -0.0065346957 1.3276621e-06 5.7935313e-06 3.6153458e-06 -5.4258909e-06 -0.0065346957 0 5098100 -0.006534701 -0.006534701 1.2976259e-06 5.6536878e-06 3.5285678e-06 -5.2893779e-06 -0.006534701 0 5098200 -0.0065347061 -0.0065347061 1.2682848e-06 5.5184277e-06 3.444596e-06 -5.1581693e-06 -0.0065347061 0 5098300 -0.0065347111 -0.0065347111 1.2396326e-06 5.3875794e-06 3.3633277e-06 -5.0320092e-06 -0.0065347111 0 5098400 -0.006534716 -0.006534716 1.211662e-06 5.2609781e-06 3.2846644e-06 -4.9106565e-06 -0.006534716 0 5098500 -0.0065347208 -0.0065347208 1.1843648e-06 5.1384662e-06 3.2085113e-06 -4.7938831e-06 -0.0065347208 0 5098600 -0.0065347255 -0.0065347255 1.157732e-06 5.0198921e-06 3.1347777e-06 -4.6814738e-06 -0.0065347255 0 5098700 -0.0065347301 -0.0065347301 1.1317539e-06 4.9051107e-06 3.063376e-06 -4.5732251e-06 -0.0065347301 0 5098800 -0.0065347346 -0.0065347346 1.1064201e-06 4.7939826e-06 2.9942222e-06 -4.4689446e-06 -0.0065347346 0 5098900 -0.0065347391 -0.0065347391 1.0817198e-06 4.6863739e-06 2.9272357e-06 -4.3684502e-06 -0.0065347391 0 5099000 -0.0065347434 -0.0065347434 1.0576418e-06 4.5821563e-06 2.8623389e-06 -4.2715697e-06 -0.0065347434 0 5099100 -0.0065347477 -0.0065347477 1.0341745e-06 4.4812065e-06 2.7994571e-06 -4.17814e-06 -0.0065347477 0 5099200 -0.0065347519 -0.0065347519 1.0113061e-06 4.3834062e-06 2.7385187e-06 -4.0880067e-06 -0.0065347519 0 5099300 -0.006534756 -0.006534756 9.8902435e-07 4.2886417e-06 2.6794547e-06 -4.0010234e-06 -0.006534756 0 5099400 -0.00653476 -0.00653476 9.6731715e-07 4.1968039e-06 2.6221989e-06 -3.9170514e-06 -0.00653476 0 5099500 -0.006534764 -0.006534764 9.4617212e-07 4.107788e-06 2.5666875e-06 -3.8359591e-06 -0.006534764 0 5099600 -0.0065347679 -0.0065347679 9.2557686e-07 4.0214932e-06 2.5128592e-06 -3.7576218e-06 -0.0065347679 0 5099700 -0.0065347718 -0.0065347718 9.0551896e-07 3.9378227e-06 2.460655e-06 -3.6819209e-06 -0.0065347718 0 5099800 -0.0065347756 -0.0065347756 8.8598597e-07 3.8566837e-06 2.4100183e-06 -3.608744e-06 -0.0065347756 0 5099900 -0.0065347793 -0.0065347793 8.6696553e-07 3.7779866e-06 2.3608944e-06 -3.5379844e-06 -0.0065347793 0 5100000 -0.006534783 -0.006534783 8.4844535e-07 3.7016457e-06 2.3132309e-06 -3.4695405e-06 -0.006534783 0 5100100 -0.0065347866 -0.0065347866 8.3041321e-07 3.6275783e-06 2.2669772e-06 -3.4033158e-06 -0.0065347866 0 5100200 -0.0065347902 -0.0065347902 8.1285702e-07 3.555705e-06 2.2220848e-06 -3.3392187e-06 -0.0065347902 0 5100300 -0.0065347937 -0.0065347937 7.9576484e-07 3.4859496e-06 2.1785068e-06 -3.2771618e-06 -0.0065347937 0 5100400 -0.0065347972 -0.0065347972 7.7912486e-07 3.4182385e-06 2.1361982e-06 -3.2170622e-06 -0.0065347972 0 5100500 -0.0065348006 -0.0065348006 7.6292545e-07 3.3525012e-06 2.0951157e-06 -3.1588406e-06 -0.0065348006 0 5100600 -0.006534804 -0.006534804 7.4715515e-07 3.2886698e-06 2.0552176e-06 -3.102422e-06 -0.006534804 0 5100700 -0.0065348074 -0.0065348074 7.318027e-07 3.2266789e-06 2.0164637e-06 -3.0477345e-06 -0.0065348074 0 5100800 -0.0065348107 -0.0065348107 7.1685703e-07 3.1664657e-06 1.9788153e-06 -2.9947099e-06 -0.0065348107 0 5100900 -0.0065348139 -0.0065348139 7.0230728e-07 3.1079696e-06 1.9422351e-06 -2.9432829e-06 -0.0065348139 0 5101000 -0.0065348171 -0.0065348171 6.8814279e-07 3.0511324e-06 1.9066874e-06 -2.8933914e-06 -0.0065348171 0 5101100 -0.0065348203 -0.0065348203 6.7435312e-07 2.9958981e-06 1.8721374e-06 -2.8449761e-06 -0.0065348203 0 5101200 -0.0065348235 -0.0065348235 6.6092806e-07 2.9422126e-06 1.8385521e-06 -2.7979806e-06 -0.0065348235 0 5101300 -0.0065348266 -0.0065348266 6.478576e-07 2.8900242e-06 1.8058992e-06 -2.7523506e-06 -0.0065348266 0 5101400 -0.0065348296 -0.0065348296 6.3513197e-07 2.8392827e-06 1.774148e-06 -2.7080348e-06 -0.0065348296 0 5101500 -0.0065348327 -0.0065348327 6.2274163e-07 2.78994e-06 1.7432686e-06 -2.6649837e-06 -0.0065348327 0 5101600 -0.0065348357 -0.0065348357 6.1067723e-07 2.7419497e-06 1.7132324e-06 -2.6231505e-06 -0.0065348357 0 5101700 -0.0065348387 -0.0065348387 5.9892969e-07 2.6952672e-06 1.6840118e-06 -2.5824899e-06 -0.0065348387 0 5101800 -0.0065348416 -0.0065348416 5.8749011e-07 2.6498494e-06 1.65558e-06 -2.5429591e-06 -0.0065348416 0 5101900 -0.0065348445 -0.0065348445 5.7634984e-07 2.6056548e-06 1.6279115e-06 -2.5045168e-06 -0.0065348445 0 5102000 -0.0065348474 -0.0065348474 5.6550042e-07 2.5626435e-06 1.6009815e-06 -2.4671237e-06 -0.0065348474 0 5102100 -0.0065348503 -0.0065348503 5.5493365e-07 2.5207769e-06 1.5747661e-06 -2.4307421e-06 -0.0065348503 0 5102200 -0.0065348531 -0.0065348531 5.446415e-07 2.4800181e-06 1.5492424e-06 -2.395336e-06 -0.0065348531 0 5102300 -0.0065348559 -0.0065348559 5.3461618e-07 2.4403312e-06 1.524388e-06 -2.3608707e-06 -0.0065348559 0 5102400 -0.0065348587 -0.0065348587 5.2485009e-07 2.4016817e-06 1.5001817e-06 -2.3273131e-06 -0.0065348587 0 5102500 -0.0065348614 -0.0065348614 5.1533585e-07 2.3640364e-06 1.4766028e-06 -2.2946317e-06 -0.0065348614 0 5102600 -0.0065348641 -0.0065348641 5.0606628e-07 2.3273633e-06 1.4536314e-06 -2.2627959e-06 -0.0065348641 0 5102700 -0.0065348668 -0.0065348668 4.9703438e-07 2.2916314e-06 1.4312483e-06 -2.2317766e-06 -0.0065348668 0 5102800 -0.0065348695 -0.0065348695 4.8823336e-07 2.256811e-06 1.409435e-06 -2.201546e-06 -0.0065348695 0 5102900 -0.0065348721 -0.0065348721 4.796566e-07 2.2228733e-06 1.3881736e-06 -2.1720771e-06 -0.0065348721 0 5103000 -0.0065348747 -0.0065348747 4.7129771e-07 2.1897906e-06 1.3674469e-06 -2.1433443e-06 -0.0065348747 0 5103100 -0.0065348773 -0.0065348773 4.6315045e-07 2.1575361e-06 1.3472381e-06 -2.1153229e-06 -0.0065348773 0 5103200 -0.0065348799 -0.0065348799 4.5520874e-07 2.126084e-06 1.3275314e-06 -2.0879892e-06 -0.0065348799 0 5103300 -0.0065348825 -0.0065348825 4.474667e-07 2.0954095e-06 1.308311e-06 -2.0613204e-06 -0.0065348825 0 5103400 -0.006534885 -0.006534885 4.3991863e-07 2.0654884e-06 1.2895622e-06 -2.0352947e-06 -0.006534885 0 5103500 -0.0065348875 -0.0065348875 4.3255897e-07 2.0362976e-06 1.2712704e-06 -2.0098911e-06 -0.0065348875 0 5103600 -0.00653489 -0.00653489 4.2538232e-07 2.0078147e-06 1.2534216e-06 -1.9850894e-06 -0.00653489 0 5103700 -0.0065348925 -0.0065348925 4.1838345e-07 1.9800181e-06 1.2360025e-06 -1.9608702e-06 -0.0065348925 0 5103800 -0.0065348949 -0.0065348949 4.1155732e-07 1.9528869e-06 1.219e-06 -1.9372149e-06 -0.0065348949 0 5103900 -0.0065348973 -0.0065348973 4.0489896e-07 1.9264009e-06 1.2024015e-06 -1.9141055e-06 -0.0065348973 0 5104000 -0.0065348998 -0.0065348998 3.984036e-07 1.9005407e-06 1.1861949e-06 -1.8915249e-06 -0.0065348998 0 5104100 -0.0065349021 -0.0065349021 3.9206659e-07 1.8752876e-06 1.1703685e-06 -1.8694563e-06 -0.0065349021 0 5104200 -0.0065349045 -0.0065349045 3.8588345e-07 1.8506233e-06 1.154911e-06 -1.8478839e-06 -0.0065349045 0 5104300 -0.0065349069 -0.0065349069 3.7984979e-07 1.8265303e-06 1.1398113e-06 -1.8267923e-06 -0.0065349069 0 5104400 -0.0065349092 -0.0065349092 3.7396137e-07 1.8029917e-06 1.125059e-06 -1.8061666e-06 -0.0065349092 0 5104500 -0.0065349115 -0.0065349115 3.6821407e-07 1.7799911e-06 1.1106437e-06 -1.7859926e-06 -0.0065349115 0 5104600 -0.0065349138 -0.0065349138 3.6260392e-07 1.7575127e-06 1.0965557e-06 -1.7662567e-06 -0.0065349138 0 5104700 -0.0065349161 -0.0065349161 3.5712705e-07 1.7355412e-06 1.0827854e-06 -1.7469455e-06 -0.0065349161 0 5104800 -0.0065349184 -0.0065349184 3.5177969e-07 1.7140619e-06 1.0693235e-06 -1.7280463e-06 -0.0065349184 0 5104900 -0.0065349206 -0.0065349206 3.465582e-07 1.6930604e-06 1.0561612e-06 -1.7095469e-06 -0.0065349206 0 5105000 -0.0065349229 -0.0065349229 3.4145905e-07 1.6725229e-06 1.0432897e-06 -1.6914354e-06 -0.0065349229 0 5105100 -0.0065349251 -0.0065349251 3.3647882e-07 1.6524361e-06 1.0307008e-06 -1.6737005e-06 -0.0065349251 0 5105200 -0.0065349273 -0.0065349273 3.3161417e-07 1.6327872e-06 1.0183863e-06 -1.656331e-06 -0.0065349273 0 5105300 -0.0065349295 -0.0065349295 3.268619e-07 1.6135635e-06 1.0063386e-06 -1.6393164e-06 -0.0065349295 0 5105400 -0.0065349316 -0.0065349316 3.2221886e-07 1.5947531e-06 9.9454993e-07 -1.6226464e-06 -0.0065349316 0 5105500 -0.0065349338 -0.0065349338 3.1768203e-07 1.5763442e-06 9.8301311e-07 -1.6063112e-06 -0.0065349338 0 5105600 -0.0065349359 -0.0065349359 3.1324847e-07 1.5583256e-06 9.7172105e-07 -1.5903013e-06 -0.0065349359 0 5105700 -0.0065349381 -0.0065349381 3.0891533e-07 1.5406864e-06 9.6066692e-07 -1.5746073e-06 -0.0065349381 0 5105800 -0.0065349402 -0.0065349402 3.0467984e-07 1.5234159e-06 9.4984407e-07 -1.5592205e-06 -0.0065349402 0 5105900 -0.0065349423 -0.0065349423 3.0053931e-07 1.5065039e-06 9.3924612e-07 -1.5441321e-06 -0.0065349423 0 5106000 -0.0065349444 -0.0065349444 2.9649114e-07 1.4899406e-06 9.2886689e-07 -1.5293341e-06 -0.0065349444 0 5106060 -0.0065349456 -0.0065349456 2.9410553e-07 1.480166e-06 9.2274181e-07 -1.5205912e-06 -0.0065349456 0 Loop time of 44.0603 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653455556341 -0.00653494557485 -0.00653494559553 Force two-norm initial, final = 2.01629e-05 4.54794e-06 Force max component initial, final = 1.72565e-05 9.68968e-07 Final line search alpha, max atom move = 1 9.68968e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.716 | 39.716 | 39.716 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92578 | 0.92578 | 0.92578 | 0.0 | 2.10 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.05 Modify | 0.031214 | 0.031214 | 0.031214 | 0.0 | 0.07 Other | | 3.364 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5106060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5106060 -0.0065343241 -0.0065343241 0.00091562401 -0.00054942551 0.00017707024 0.0031192273 -0.0065343241 0 5106100 -0.0065343257 -0.0065343257 4.0348835e-06 -7.5219242e-05 -9.5654605e-06 9.6889353e-05 -0.0065343257 0 5106200 -0.0065343285 -0.0065343285 7.9742546e-07 3.1674697e-06 2.0630805e-06 -2.8382739e-06 -0.0065343285 0 5106300 -0.0065343313 -0.0065343313 7.7918511e-07 3.2071853e-06 1.9493478e-06 -2.8189778e-06 -0.0065343313 0 5106400 -0.006534334 -0.006534334 7.615525e-07 3.1401661e-06 1.9082237e-06 -2.7637323e-06 -0.006534334 0 5106500 -0.0065343367 -0.0065343367 7.4440497e-07 3.0749614e-06 1.8685898e-06 -2.7103363e-06 -0.0065343367 0 5106600 -0.0065343394 -0.0065343394 7.2773018e-07 3.0117523e-06 1.8301618e-06 -2.6587235e-06 -0.0065343394 0 5106700 -0.006534342 -0.006534342 7.115159e-07 2.9504694e-06 1.792897e-06 -2.6088187e-06 -0.006534342 0 5106800 -0.0065343446 -0.0065343446 6.9575004e-07 2.8910453e-06 1.7567554e-06 -2.5605505e-06 -0.0065343446 0 5106900 -0.0065343472 -0.0065343472 6.8042074e-07 2.8334151e-06 1.7216982e-06 -2.5138511e-06 -0.0065343472 0 5107000 -0.0065343497 -0.0065343497 6.6551627e-07 2.7775165e-06 1.6876881e-06 -2.4686557e-06 -0.0065343497 0 5107100 -0.0065343522 -0.0065343522 6.5102517e-07 2.7232892e-06 1.6546893e-06 -2.424903e-06 -0.0065343522 0 5107200 -0.0065343547 -0.0065343547 6.3693614e-07 2.6706756e-06 1.6226671e-06 -2.3825343e-06 -0.0065343547 0 5107300 -0.0065343572 -0.0065343572 6.2323812e-07 2.6196199e-06 1.5915883e-06 -2.3414938e-06 -0.0065343572 0 5107400 -0.0065343596 -0.0065343596 6.0992025e-07 2.5700686e-06 1.5614207e-06 -2.3017285e-06 -0.0065343596 0 5107500 -0.006534362 -0.006534362 5.9697191e-07 2.52197e-06 1.5321334e-06 -2.2631876e-06 -0.006534362 0 5107600 -0.0065343644 -0.0065343644 5.8438273e-07 2.4752746e-06 1.5036966e-06 -2.225823e-06 -0.0065343644 0 5107700 -0.0065343667 -0.0065343667 5.7214251e-07 2.4299344e-06 1.4760816e-06 -2.1895884e-06 -0.0065343667 0 5107800 -0.0065343691 -0.0065343691 5.6024135e-07 2.3859034e-06 1.4492608e-06 -2.1544401e-06 -0.0065343691 0 5107900 -0.0065343714 -0.0065343714 5.4866956e-07 2.3431374e-06 1.4232074e-06 -2.1203361e-06 -0.0065343714 0 5108000 -0.0065343737 -0.0065343737 5.3741767e-07 2.3015935e-06 1.3978958e-06 -2.0872363e-06 -0.0065343737 0 5108100 -0.0065343759 -0.0065343759 5.2647643e-07 2.2612306e-06 1.3733012e-06 -2.0551025e-06 -0.0065343759 0 5108200 -0.0065343782 -0.0065343782 5.1583687e-07 2.222009e-06 1.3493997e-06 -2.0238981e-06 -0.0065343782 0 5108300 -0.0065343804 -0.0065343804 5.0549019e-07 2.1838906e-06 1.3261684e-06 -1.9935884e-06 -0.0065343804 0 5108400 -0.0065343826 -0.0065343826 4.9542789e-07 2.1468385e-06 1.303585e-06 -1.9641398e-06 -0.0065343826 0 5108500 -0.0065343848 -0.0065343848 4.8564161e-07 2.1108174e-06 1.2816281e-06 -1.9355206e-06 -0.0065343848 0 5108600 -0.006534387 -0.006534387 4.7612328e-07 2.0757929e-06 1.2602771e-06 -1.9077001e-06 -0.006534387 0 5108700 -0.0065343891 -0.0065343891 4.6686502e-07 2.0417322e-06 1.2395121e-06 -1.8806493e-06 -0.0065343891 0 5108800 -0.0065343913 -0.0065343913 4.5785916e-07 2.0086035e-06 1.219314e-06 -1.8543401e-06 -0.0065343913 0 5108900 -0.0065343934 -0.0065343934 4.4909824e-07 1.9763763e-06 1.1996643e-06 -1.8287458e-06 -0.0065343934 0 5109000 -0.0065343955 -0.0065343955 4.4057503e-07 1.9450209e-06 1.180545e-06 -1.8038409e-06 -0.0065343955 0 5109100 -0.0065343976 -0.0065343976 4.322825e-07 1.914509e-06 1.1619391e-06 -1.7796006e-06 -0.0065343976 0 5109200 -0.0065343996 -0.0065343996 4.2421379e-07 1.8848131e-06 1.1438299e-06 -1.7560017e-06 -0.0065343996 0 5109300 -0.0065344017 -0.0065344017 4.1636226e-07 1.8559068e-06 1.1262014e-06 -1.7330215e-06 -0.0065344017 0 5109400 -0.0065344037 -0.0065344037 4.0872148e-07 1.8277646e-06 1.1090382e-06 -1.7106384e-06 -0.0065344037 0 5109500 -0.0065344058 -0.0065344058 4.0128516e-07 1.8003619e-06 1.0923253e-06 -1.6888317e-06 -0.0065344058 0 5109600 -0.0065344078 -0.0065344078 3.9404723e-07 1.7736749e-06 1.0760484e-06 -1.6675816e-06 -0.0065344078 0 5109700 -0.0065344098 -0.0065344098 3.8700178e-07 1.7476808e-06 1.0601936e-06 -1.646869e-06 -0.0065344098 0 5109800 -0.0065344118 -0.0065344118 3.801431e-07 1.7223574e-06 1.0447475e-06 -1.6266756e-06 -0.0065344118 0 5109900 -0.0065344137 -0.0065344137 3.734656e-07 1.6976835e-06 1.0296972e-06 -1.6069838e-06 -0.0065344137 0 5110000 -0.0065344157 -0.0065344157 3.6696391e-07 1.6736384e-06 1.0150302e-06 -1.5877769e-06 -0.0065344157 0 5110100 -0.0065344176 -0.0065344176 3.6063277e-07 1.6502025e-06 1.0007345e-06 -1.5690386e-06 -0.0065344176 0 5110200 -0.0065344195 -0.0065344195 3.5446716e-07 1.6273565e-06 9.8679843e-07 -1.5507534e-06 -0.0065344195 0 5110300 -0.0065344215 -0.0065344215 3.4846211e-07 1.6050819e-06 9.7321082e-07 -1.5329064e-06 -0.0065344215 0 5110400 -0.0065344234 -0.0065344234 3.4261288e-07 1.5833609e-06 9.5996082e-07 -1.5154831e-06 -0.0065344234 0 5110500 -0.0065344252 -0.0065344252 3.3691482e-07 1.5621763e-06 9.4703796e-07 -1.4984698e-06 -0.0065344252 0 5110600 -0.0065344271 -0.0065344271 3.3136346e-07 1.5415115e-06 9.3443215e-07 -1.4818533e-06 -0.0065344271 0 5110700 -0.006534429 -0.006534429 3.2595444e-07 1.5213504e-06 9.2213362e-07 -1.4656207e-06 -0.006534429 0 5110800 -0.0065344308 -0.0065344308 3.2068355e-07 1.5016775e-06 9.1013297e-07 -1.4497598e-06 -0.0065344308 0 5110900 -0.0065344327 -0.0065344327 3.155467e-07 1.4824778e-06 8.9842108e-07 -1.4342588e-06 -0.0065344327 0 5111000 -0.0065344345 -0.0065344345 3.1053995e-07 1.463737e-06 8.8698918e-07 -1.4191064e-06 -0.0065344345 0 5111100 -0.0065344363 -0.0065344363 3.0565943e-07 1.4454411e-06 8.7582876e-07 -1.4042915e-06 -0.0065344363 0 5111200 -0.0065344381 -0.0065344381 3.0090145e-07 1.4275765e-06 8.6493163e-07 -1.3898038e-06 -0.0065344381 0 5111300 -0.0065344399 -0.0065344399 2.9626239e-07 1.4101302e-06 8.5428986e-07 -1.3756329e-06 -0.0065344399 0 5111400 -0.0065344417 -0.0065344417 2.9173875e-07 1.3930898e-06 8.4389579e-07 -1.3617693e-06 -0.0065344417 0 5111500 -0.0065344435 -0.0065344435 2.8732716e-07 1.3764429e-06 8.3374201e-07 -1.3482034e-06 -0.0065344435 0 5111600 -0.0065344453 -0.0065344453 2.8302434e-07 1.3601779e-06 8.238214e-07 -1.3349263e-06 -0.0065344453 0 5111700 -0.006534447 -0.006534447 2.788271e-07 1.3442834e-06 8.1412702e-07 -1.3219291e-06 -0.006534447 0 5111800 -0.0065344488 -0.0065344488 2.7473237e-07 1.3287484e-06 8.0465218e-07 -1.3092035e-06 -0.0065344488 0 5111900 -0.0065344505 -0.0065344505 2.7073716e-07 1.3135624e-06 7.9539045e-07 -1.2967414e-06 -0.0065344505 0 5112000 -0.0065344522 -0.0065344522 2.6683858e-07 1.2987151e-06 7.8633557e-07 -1.2845349e-06 -0.0065344522 0 5112100 -0.0065344539 -0.0065344539 2.6303384e-07 1.2841966e-06 7.7748148e-07 -1.2725765e-06 -0.0065344539 0 5112200 -0.0065344556 -0.0065344556 2.5932021e-07 1.2699972e-06 7.6882237e-07 -1.260859e-06 -0.0065344556 0 5112300 -0.0065344573 -0.0065344573 2.5569506e-07 1.2561079e-06 7.603526e-07 -1.2493753e-06 -0.0065344573 0 5112400 -0.006534459 -0.006534459 2.5215586e-07 1.2425195e-06 7.5206669e-07 -1.2381186e-06 -0.006534459 0 5112500 -0.0065344607 -0.0065344607 2.4870013e-07 1.2292234e-06 7.4395936e-07 -1.2270824e-06 -0.0065344607 0 5112600 -0.0065344623 -0.0065344623 2.4532547e-07 1.2162113e-06 7.3602551e-07 -1.2162604e-06 -0.0065344623 0 5112700 -0.006534464 -0.006534464 2.4202957e-07 1.203475e-06 7.282602e-07 -1.2056465e-06 -0.006534464 0 5112800 -0.0065344656 -0.0065344656 2.3881019e-07 1.1910068e-06 7.2065865e-07 -1.1952349e-06 -0.0065344656 0 5112900 -0.0065344673 -0.0065344673 2.3566515e-07 1.178799e-06 7.1321623e-07 -1.1850198e-06 -0.0065344673 0 5113000 -0.0065344689 -0.0065344689 2.3259235e-07 1.1668443e-06 7.0592847e-07 -1.1749957e-06 -0.0065344689 0 5113100 -0.0065344705 -0.0065344705 2.2958972e-07 1.1551356e-06 6.9879103e-07 -1.1651574e-06 -0.0065344705 0 5113200 -0.0065344722 -0.0065344722 2.2665531e-07 1.143666e-06 6.9179972e-07 -1.1554998e-06 -0.0065344722 0 5113300 -0.0065344738 -0.0065344738 2.2378719e-07 1.1324289e-06 6.8495051e-07 -1.1460179e-06 -0.0065344738 0 5113400 -0.0065344754 -0.0065344754 2.209835e-07 1.1214179e-06 6.7823944e-07 -1.1367068e-06 -0.0065344754 0 5113500 -0.0065344769 -0.0065344769 2.1824243e-07 1.1106267e-06 6.7166271e-07 -1.1275621e-06 -0.0065344769 0 5113600 -0.0065344785 -0.0065344785 2.1556225e-07 1.1000493e-06 6.6521667e-07 -1.1185792e-06 -0.0065344785 0 5113700 -0.0065344801 -0.0065344801 2.1294126e-07 1.0896799e-06 6.5889773e-07 -1.1097538e-06 -0.0065344801 0 5113800 -0.0065344817 -0.0065344817 2.1037782e-07 1.0795127e-06 6.5270245e-07 -1.1010817e-06 -0.0065344817 0 5113900 -0.0065344832 -0.0065344832 2.0787035e-07 1.0695425e-06 6.4662748e-07 -1.0925589e-06 -0.0065344832 0 5114000 -0.0065344848 -0.0065344848 2.0541728e-07 1.0597637e-06 6.4066959e-07 -1.0841815e-06 -0.0065344848 0 5114100 -0.0065344863 -0.0065344863 2.0301715e-07 1.0501714e-06 6.3482565e-07 -1.0759456e-06 -0.0065344863 0 5114200 -0.0065344878 -0.0065344878 2.006685e-07 1.0407605e-06 6.2909262e-07 -1.0678476e-06 -0.0065344878 0 5114300 -0.0065344893 -0.0065344893 1.9836992e-07 1.0315263e-06 6.2346755e-07 -1.0598841e-06 -0.0065344893 0 5114400 -0.0065344909 -0.0065344909 1.9612005e-07 1.022464e-06 6.179476e-07 -1.0520514e-06 -0.0065344909 0 5114500 -0.0065344924 -0.0065344924 1.9391758e-07 1.0135691e-06 6.1253001e-07 -1.0443464e-06 -0.0065344924 0 5114600 -0.0065344939 -0.0065344939 1.9176122e-07 1.0048373e-06 6.0721209e-07 -1.0367658e-06 -0.0065344939 0 5114700 -0.0065344954 -0.0065344954 1.8964973e-07 9.9626434e-07 6.0199126e-07 -1.0293064e-06 -0.0065344954 0 5114800 -0.0065344969 -0.0065344969 1.8758192e-07 9.8784607e-07 5.96865e-07 -1.0219653e-06 -0.0065344969 0 5114900 -0.0065344983 -0.0065344983 1.8555662e-07 9.7957851e-07 5.9183088e-07 -1.0147395e-06 -0.0065344983 0 5115000 -0.0065344998 -0.0065344998 1.8357268e-07 9.7145779e-07 5.8688653e-07 -1.0076263e-06 -0.0065344998 0 5115100 -0.0065345013 -0.0065345013 1.8162903e-07 9.6348019e-07 5.8202967e-07 -1.0006228e-06 -0.0065345013 0 5115200 -0.0065345027 -0.0065345027 1.7972459e-07 9.5564204e-07 5.7725806e-07 -9.9372634e-07 -0.0065345027 0 5115300 -0.0065345042 -0.0065345042 1.7785832e-07 9.4793983e-07 5.7256956e-07 -9.8693442e-07 -0.0065345042 0 5115400 -0.0065345056 -0.0065345056 1.7602924e-07 9.4037017e-07 5.6796208e-07 -9.8024453e-07 -0.0065345056 0 5115500 -0.0065345071 -0.0065345071 1.7423637e-07 9.3292971e-07 5.6343359e-07 -9.736542e-07 -0.0065345071 0 5115600 -0.0065345085 -0.0065345085 1.7247876e-07 9.2561525e-07 5.5898214e-07 -9.6716111e-07 -0.0065345085 0 5115700 -0.0065345099 -0.0065345099 1.7075551e-07 9.1842368e-07 5.546058e-07 -9.6076296e-07 -0.0065345099 0 5115800 -0.0065345113 -0.0065345113 1.6906572e-07 9.1135196e-07 5.5030273e-07 -9.5445754e-07 -0.0065345113 0 5115900 -0.0065345127 -0.0065345127 1.6740853e-07 9.0439717e-07 5.4607114e-07 -9.4824272e-07 -0.0065345127 0 5116000 -0.0065345141 -0.0065345141 1.6578311e-07 8.9755645e-07 5.4190928e-07 -9.4211639e-07 -0.0065345141 0 5116060 -0.006534515 -0.006534515 1.6482278e-07 8.9350562e-07 5.3944495e-07 -9.3848223e-07 -0.006534515 0 Loop time of 43.9871 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653432410351 -0.00653451496864 -0.0065345149826 Force two-norm initial, final = 9.96283e-06 3.7373e-06 Force max component initial, final = 8.26143e-06 7.40122e-07 Final line search alpha, max atom move = 1 7.40122e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.775 | 39.775 | 39.775 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0034 | 1.0034 | 1.0034 | 0.0 | 2.28 Output | 0.0033326 | 0.0033326 | 0.0033326 | 0.0 | 0.01 Modify | 0.051657 | 0.051657 | 0.051657 | 0.0 | 0.12 Other | | 3.154 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5116060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5116060 -0.0065342822 -0.0065342822 0.00034644978 5.5304846e-05 0.00031619305 0.00066785144 -0.0065342822 0 5116100 -0.0065342828 -0.0065342828 1.3463172e-06 -1.7173044e-05 6.8943938e-06 1.4317602e-05 -0.0065342828 0 5116200 -0.0065342843 -0.0065342843 1.9791014e-07 9.6836834e-07 6.3383982e-07 -1.0084777e-06 -0.0065342843 0 5116300 -0.0065342857 -0.0065342857 1.9559886e-07 9.9559011e-07 5.975602e-07 -1.0063537e-06 -0.0065342857 0 5116400 -0.0065342871 -0.0065342871 1.9334477e-07 9.8684879e-07 5.9210968e-07 -9.9892416e-07 -0.0065342871 0 5116500 -0.0065342886 -0.0065342886 1.9113806e-07 9.7817872e-07 5.8685121e-07 -9.9161576e-07 -0.0065342886 0 5116600 -0.00653429 -0.00653429 1.8897746e-07 9.6966853e-07 5.8169061e-07 -9.8442675e-07 -0.00653429 0 5116700 -0.0065342914 -0.0065342914 1.8686179e-07 9.6131437e-07 5.7662512e-07 -9.7735413e-07 -0.0065342914 0 5116800 -0.0065342928 -0.0065342928 1.8478984e-07 9.5311222e-07 5.716523e-07 -9.70395e-07 -0.0065342928 0 5116900 -0.0065342942 -0.0065342942 1.8276048e-07 9.450582e-07 5.6676978e-07 -9.6354653e-07 -0.0065342942 0 5117000 -0.0065342956 -0.0065342956 1.8077257e-07 9.3714852e-07 5.6197523e-07 -9.5680603e-07 -0.0065342956 0 5117100 -0.006534297 -0.006534297 1.7882505e-07 9.2937952e-07 5.5726644e-07 -9.5017081e-07 -0.006534297 0 5117200 -0.0065342984 -0.0065342984 1.7691687e-07 9.2174768e-07 5.5264125e-07 -9.4363834e-07 -0.0065342984 0 5117300 -0.0065342997 -0.0065342997 1.7504699e-07 9.1424953e-07 5.4809756e-07 -9.3720613e-07 -0.0065342997 0 5117400 -0.0065343011 -0.0065343011 1.7321444e-07 9.0688175e-07 5.4363333e-07 -9.3087176e-07 -0.0065343011 0 5117500 -0.0065343025 -0.0065343025 1.7141825e-07 8.9964108e-07 5.3924658e-07 -9.2463292e-07 -0.0065343025 0 5117600 -0.0065343038 -0.0065343038 1.6965748e-07 8.9252436e-07 5.3493538e-07 -9.1848731e-07 -0.0065343038 0 5117700 -0.0065343052 -0.0065343052 1.6793124e-07 8.855286e-07 5.3069789e-07 -9.1243277e-07 -0.0065343052 0 5117800 -0.0065343065 -0.0065343065 1.6623865e-07 8.7865078e-07 5.2653229e-07 -9.0646713e-07 -0.0065343065 0 5117900 -0.0065343078 -0.0065343078 1.6457884e-07 8.7188804e-07 5.2243683e-07 -9.0058835e-07 -0.0065343078 0 5118000 -0.0065343092 -0.0065343092 1.6295099e-07 8.6523757e-07 5.184098e-07 -8.9479439e-07 -0.0065343092 0 5118100 -0.0065343105 -0.0065343105 1.613543e-07 8.5869669e-07 5.1444956e-07 -8.8908335e-07 -0.0065343105 0 5118200 -0.0065343118 -0.0065343118 1.5978798e-07 8.5226275e-07 5.1055448e-07 -8.8345328e-07 -0.0065343118 0 5118300 -0.0065343131 -0.0065343131 1.5825128e-07 8.459332e-07 5.0672302e-07 -8.7790239e-07 -0.0065343131 0 5118400 -0.0065343144 -0.0065343144 1.5674345e-07 8.3970555e-07 5.0295366e-07 -8.7242886e-07 -0.0065343144 0 5118500 -0.0065343157 -0.0065343157 1.5526379e-07 8.335774e-07 4.9924493e-07 -8.6703098e-07 -0.0065343157 0 5118600 -0.006534317 -0.006534317 1.5381158e-07 8.2754639e-07 4.955954e-07 -8.6170704e-07 -0.006534317 0 5118700 -0.0065343183 -0.0065343183 1.5238616e-07 8.2161026e-07 4.9200367e-07 -8.5645545e-07 -0.0065343183 0 5118800 -0.0065343196 -0.0065343196 1.5098687e-07 8.157668e-07 4.8846841e-07 -8.5127459e-07 -0.0065343196 0 5118900 -0.0065343209 -0.0065343209 1.4961308e-07 8.1001385e-07 4.849883e-07 -8.4616291e-07 -0.0065343209 0 5119000 -0.0065343222 -0.0065343222 1.4826415e-07 8.0434932e-07 4.8156206e-07 -8.4111893e-07 -0.0065343222 0 5119100 -0.0065343234 -0.0065343234 1.469395e-07 7.987712e-07 4.7818847e-07 -8.3614117e-07 -0.0065343234 0 5119200 -0.0065343247 -0.0065343247 1.4563852e-07 7.932775e-07 4.7486629e-07 -8.3122824e-07 -0.0065343247 0 5119300 -0.006534326 -0.006534326 1.4436065e-07 7.8786631e-07 4.715944e-07 -8.2637875e-07 -0.006534326 0 5119400 -0.0065343272 -0.0065343272 1.4310535e-07 7.8253578e-07 4.6837162e-07 -8.2159134e-07 -0.0065343272 0 5119500 -0.0065343285 -0.0065343285 1.4187206e-07 7.7728407e-07 4.6519686e-07 -8.1686474e-07 -0.0065343285 0 5119600 -0.0065343297 -0.0065343297 1.4066028e-07 7.7210943e-07 4.6206906e-07 -8.1219765e-07 -0.0065343297 0 5119700 -0.0065343309 -0.0065343309 1.3946948e-07 7.6701017e-07 4.5898716e-07 -8.0758888e-07 -0.0065343309 0 5119800 -0.0065343322 -0.0065343322 1.3829918e-07 7.6198459e-07 4.5595013e-07 -8.0303719e-07 -0.0065343322 0 5119900 -0.0065343334 -0.0065343334 1.3714888e-07 7.5703108e-07 4.5295699e-07 -7.9854144e-07 -0.0065343334 0 5120000 -0.0065343346 -0.0065343346 1.3601814e-07 7.5214808e-07 4.500068e-07 -7.9410047e-07 -0.0065343346 0 5120100 -0.0065343358 -0.0065343358 1.3490648e-07 7.4733404e-07 4.470986e-07 -7.897132e-07 -0.0065343358 0 5120200 -0.006534337 -0.006534337 1.3381347e-07 7.4258747e-07 4.4423148e-07 -7.8537853e-07 -0.006534337 0 5120300 -0.0065343382 -0.0065343382 1.3273869e-07 7.3790692e-07 4.4140457e-07 -7.8109544e-07 -0.0065343382 0 5120400 -0.0065343394 -0.0065343394 1.3168169e-07 7.3329098e-07 4.3861699e-07 -7.768629e-07 -0.0065343394 0 5120500 -0.0065343406 -0.0065343406 1.3064209e-07 7.2873826e-07 4.3586791e-07 -7.726799e-07 -0.0065343406 0 5120600 -0.0065343418 -0.0065343418 1.2961949e-07 7.2424745e-07 4.3315651e-07 -7.6854549e-07 -0.0065343418 0 5120700 -0.006534343 -0.006534343 1.286135e-07 7.1981725e-07 4.3048201e-07 -7.6445874e-07 -0.006534343 0 5120800 -0.0065343442 -0.0065343442 1.2762374e-07 7.1544634e-07 4.278436e-07 -7.6041871e-07 -0.0065343442 0 5120900 -0.0065343454 -0.0065343454 1.2664986e-07 7.1113354e-07 4.2524055e-07 -7.5642451e-07 -0.0065343454 0 5121000 -0.0065343466 -0.0065343466 1.256915e-07 7.0687763e-07 4.2267214e-07 -7.5247528e-07 -0.0065343466 0 5121100 -0.0065343477 -0.0065343477 1.2474829e-07 7.0267742e-07 4.2013762e-07 -7.4857018e-07 -0.0065343477 0 5121200 -0.0065343489 -0.0065343489 1.2381993e-07 6.9853179e-07 4.1763633e-07 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5122200 -0.0065343603 -0.0065343603 1.1528413e-07 6.5984653e-07 3.9430927e-07 -7.0830342e-07 -0.0065343603 0 5122300 -0.0065343614 -0.0065343614 1.1449909e-07 6.5623386e-07 3.9213219e-07 -7.0486879e-07 -0.0065343614 0 5122400 -0.0065343625 -0.0065343625 1.1372549e-07 6.5266419e-07 3.8998125e-07 -7.0146899e-07 -0.0065343625 0 5122500 -0.0065343636 -0.0065343636 1.1296305e-07 6.4913665e-07 3.8785593e-07 -6.9810344e-07 -0.0065343636 0 5122600 -0.0065343647 -0.0065343647 1.1221157e-07 6.4565048e-07 3.8575577e-07 -6.9477153e-07 -0.0065343647 0 5122700 -0.0065343658 -0.0065343658 1.1147081e-07 6.4220488e-07 3.8368026e-07 -6.9147272e-07 -0.0065343658 0 5122800 -0.0065343669 -0.0065343669 1.1074056e-07 6.3879912e-07 3.8162898e-07 -6.8820642e-07 -0.0065343669 0 5122900 -0.006534368 -0.006534368 1.100206e-07 6.3543245e-07 3.7960145e-07 -6.849721e-07 -0.006534368 0 5123000 -0.0065343691 -0.0065343691 1.0931071e-07 6.3210414e-07 3.7759724e-07 -6.8176924e-07 -0.0065343691 0 5123100 -0.0065343701 -0.0065343701 1.0861069e-07 6.2881348e-07 3.7561592e-07 -6.7859732e-07 -0.0065343701 0 5123200 -0.0065343712 -0.0065343712 1.0792035e-07 6.255598e-07 3.7365706e-07 -6.754558e-07 -0.0065343712 0 5123300 -0.0065343723 -0.0065343723 1.0723949e-07 6.2234242e-07 3.7172027e-07 -6.7234423e-07 -0.0065343723 0 5123400 -0.0065343734 -0.0065343734 1.065679e-07 6.1916068e-07 3.6980512e-07 -6.6926211e-07 -0.0065343734 0 5123500 -0.0065343744 -0.0065343744 1.0590542e-07 6.1601397e-07 3.6791125e-07 -6.6620895e-07 -0.0065343744 0 5123600 -0.0065343755 -0.0065343755 1.0525187e-07 6.1290164e-07 3.6603828e-07 -6.6318429e-07 -0.0065343755 0 5123700 -0.0065343765 -0.0065343765 1.0460707e-07 6.0982309e-07 3.6418582e-07 -6.601877e-07 -0.0065343765 0 5123800 -0.0065343776 -0.0065343776 1.0397083e-07 6.067777e-07 3.6235352e-07 -6.5721873e-07 -0.0065343776 0 5123900 -0.0065343786 -0.0065343786 1.03343e-07 6.0376492e-07 3.60541e-07 -6.5427694e-07 -0.0065343786 0 5124000 -0.0065343797 -0.0065343797 1.0272341e-07 6.0078418e-07 3.5874795e-07 -6.513619e-07 -0.0065343797 0 5124100 -0.0065343807 -0.0065343807 1.0211191e-07 5.9783493e-07 3.5697402e-07 -6.4847321e-07 -0.0065343807 0 5124200 -0.0065343818 -0.0065343818 1.0150834e-07 5.9491661e-07 3.5521887e-07 -6.4561047e-07 -0.0065343818 0 5124300 -0.0065343828 -0.0065343828 1.0091253e-07 5.9202868e-07 3.5348218e-07 -6.4277327e-07 -0.0065343828 0 5124400 -0.0065343838 -0.0065343838 1.0032435e-07 5.8917066e-07 3.5176363e-07 -6.3996124e-07 -0.0065343838 0 5124500 -0.0065343848 -0.0065343848 9.9743661e-08 5.8634202e-07 3.5006293e-07 -6.3717397e-07 -0.0065343848 0 5124600 -0.0065343859 -0.0065343859 9.9170308e-08 5.8354228e-07 3.4837977e-07 -6.3441112e-07 -0.0065343859 0 5124700 -0.0065343869 -0.0065343869 9.8604149e-08 5.8077094e-07 3.4671384e-07 -6.3167233e-07 -0.0065343869 0 5124800 -0.0065343879 -0.0065343879 9.8045062e-08 5.7802754e-07 3.4506487e-07 -6.2895723e-07 -0.0065343879 0 5124900 -0.0065343889 -0.0065343889 9.7492914e-08 5.7531162e-07 3.4343258e-07 -6.2626546e-07 -0.0065343889 0 5125000 -0.0065343899 -0.0065343899 9.6947572e-08 5.7262273e-07 3.4181668e-07 -6.235967e-07 -0.0065343899 0 5125100 -0.0065343909 -0.0065343909 9.6408904e-08 5.6996041e-07 3.4021691e-07 -6.2095061e-07 -0.0065343909 0 5125200 -0.0065343919 -0.0065343919 9.5876799e-08 5.6732426e-07 3.3863301e-07 -6.1832687e-07 -0.0065343919 0 5125300 -0.0065343929 -0.0065343929 9.5351134e-08 5.6471383e-07 3.3706472e-07 -6.1572515e-07 -0.0065343929 0 5125400 -0.0065343939 -0.0065343939 9.4831782e-08 5.6212872e-07 3.3551179e-07 -6.1314516e-07 -0.0065343939 0 5125500 -0.0065343949 -0.0065343949 9.4318642e-08 5.5956853e-07 3.3397396e-07 -6.1058657e-07 -0.0065343949 0 5125600 -0.0065343959 -0.0065343959 9.3811594e-08 5.5703285e-07 3.32451e-07 -6.0804908e-07 -0.0065343959 0 5125700 -0.0065343969 -0.0065343969 9.3310539e-08 5.5452133e-07 3.3094269e-07 -6.055324e-07 -0.0065343969 0 5125800 -0.0065343979 -0.0065343979 9.2815359e-08 5.5203354e-07 3.2944877e-07 -6.0303624e-07 -0.0065343979 0 5125900 -0.0065343988 -0.0065343988 9.2325952e-08 5.4956915e-07 3.2796903e-07 -6.0056032e-07 -0.0065343988 0 5126000 -0.0065343998 -0.0065343998 9.1842216e-08 5.4712777e-07 3.2650325e-07 -5.9810438e-07 -0.0065343998 0 5126060 -0.0065344004 -0.0065344004 9.1554666e-08 5.4567386e-07 3.256304e-07 -5.9664026e-07 -0.0065344004 0 Loop time of 43.6417 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653428221553 -0.00653440037946 -0.00653440038915 Force two-norm initial, final = 4.28903e-06 3.11303e-06 Force max component initial, final = 1.76899e-06 5.91377e-07 Final line search alpha, max atom move = 1 5.91377e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93804 | 0.93804 | 0.93804 | 0.0 | 2.15 Output | 0.0035338 | 0.0035338 | 0.0035338 | 0.0 | 0.01 Modify | 0.031289 | 0.031289 | 0.031289 | 0.0 | 0.07 Other | | 3.134 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5126060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5126060 -0.006534983 -0.006534983 -0.00086466924 0.00048038818 -0.00015808004 -0.0029163159 -0.006534983 0 5126100 -0.0065349838 -0.0065349838 -3.487066e-06 7.0801406e-05 1.2151635e-05 -9.3414239e-05 -0.0065349838 0 5126200 -0.0065349848 -0.0065349848 -4.5231196e-07 -8.8441888e-07 -6.9280144e-07 2.2028446e-07 -0.0065349848 0 5126300 -0.0065349858 -0.0065349858 -4.3689259e-07 -9.4355825e-07 -6.0610603e-07 2.3898652e-07 -0.0065349858 0 5126400 -0.0065349868 -0.0065349868 -4.2208797e-07 -9.060012e-07 -5.8191429e-07 2.2165159e-07 -0.0065349868 0 5126500 -0.0065349878 -0.0065349878 -4.0779013e-07 -8.6942776e-07 -5.5870836e-07 2.0476573e-07 -0.0065349878 0 5126600 -0.0065349888 -0.0065349888 -3.9397989e-07 -8.3402497e-07 -5.3624913e-07 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-0.0065350565 3.6297081e-09 1.913341e-07 1.1443223e-07 -2.948772e-07 -0.0065350565 0 5135800 -0.0065350572 -0.0065350572 4.455624e-09 1.9314741e-07 1.1559945e-07 -2.9537999e-07 -0.0065350572 0 5135900 -0.0065350578 -0.0065350578 5.2588025e-09 1.9489912e-07 1.1672766e-07 -2.9585038e-07 -0.0065350578 0 5136000 -0.0065350584 -0.0065350584 6.039885e-09 1.9659104e-07 1.1781801e-07 -2.9628939e-07 -0.0065350584 0 5136060 -0.0065350588 -0.0065350588 6.4981926e-09 1.9757821e-07 1.184545e-07 -2.9653813e-07 -0.0065350588 0 Loop time of 43.7991 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065349830023 -0.00653505878418 -0.00653505879043 Force two-norm initial, final = 8.47751e-06 2.49922e-06 Force max component initial, final = 7.7249e-06 4.65588e-07 Final line search alpha, max atom move = 1 4.65588e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.476 | 39.476 | 39.476 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0238 | 1.0238 | 1.0238 | 0.0 | 2.34 Output | 0.025103 | 0.025103 | 0.025103 | 0.0 | 0.06 Modify | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.44 Other | | 3.079 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5136060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5136060 -0.0065364173 -0.0065364173 -0.0020196389 0.00068727267 -0.00043699804 -0.0063091912 -0.0065364173 0 5136100 -0.0065364195 -0.0065364195 -8.1369868e-06 0.00013775124 3.450845e-05 -0.00019667065 -0.0065364195 0 5136200 -0.0065364209 -0.0065364209 -1.1397564e-06 -2.4788794e-06 -1.8947312e-06 9.5434142e-07 -0.0065364209 0 5136300 -0.0065364223 -0.0065364223 -1.1056125e-06 -2.5838822e-06 -1.7412419e-06 1.0082866e-06 -0.0065364223 0 5136400 -0.0065364236 -0.0065364236 -1.0728227e-06 -2.5111224e-06 -1.6915038e-06 9.8415812e-07 -0.0065364236 0 5136500 -0.0065364249 -0.0065364249 -1.0411584e-06 -2.4400944e-06 -1.6435984e-06 9.6021766e-07 -0.0065364249 0 5136600 -0.0065364261 -0.0065364261 -1.0105747e-06 -2.3711374e-06 -1.5971059e-06 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-0.0065364786 0 5145700 -0.006536479 -0.006536479 -9.9883616e-08 -1.5913911e-07 -1.1102009e-07 -2.9491654e-08 -0.006536479 0 5145800 -0.0065364794 -0.0065364794 -9.7625621e-08 -1.5341434e-07 -1.0717231e-07 -3.2290219e-08 -0.0065364794 0 5145900 -0.0065364798 -0.0065364798 -9.5419935e-08 -1.4782527e-07 -1.0341542e-07 -3.5019116e-08 -0.0065364798 0 5146000 -0.0065364801 -0.0065364801 -9.3265153e-08 -1.423683e-07 -9.9747029e-08 -3.7680128e-08 -0.0065364801 0 5146060 -0.0065364804 -0.0065364804 -9.1996139e-08 -1.3915608e-07 -9.7587489e-08 -3.9244846e-08 -0.0065364804 0 Loop time of 43.9207 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065364172794 -0.00653648037357 -0.00653648037741 Force two-norm initial, final = 1.72815e-05 1.96066e-06 Force max component initial, final = 1.67111e-05 3.65718e-07 Final line search alpha, max atom move = 1 3.65718e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.684 | 39.684 | 39.684 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99516 | 0.99516 | 0.99516 | 0.0 | 2.27 Output | 0.0034144 | 0.0034144 | 0.0034144 | 0.0 | 0.01 Modify | 0.051573 | 0.051573 | 0.051573 | 0.0 | 0.12 Other | | 3.186 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5146060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5146060 -0.0065380412 -0.0065380412 -0.0023143114 0.0016413983 -0.00038699368 -0.0081973388 -0.0065380412 0 5146100 -0.0065380452 -0.0065380452 -9.8453045e-06 0.00021482111 2.546111e-05 -0.00026981813 -0.0065380452 0 5146200 -0.0065380475 -0.0065380475 -1.7441844e-06 -3.44438e-06 -2.9848253e-06 1.1966521e-06 -0.0065380475 0 5146300 -0.0065380498 -0.0065380498 -1.6934735e-06 -3.6637712e-06 -2.7066532e-06 1.290004e-06 -0.0065380498 0 5146400 -0.0065380519 -0.0065380519 -1.6447548e-06 -3.5707883e-06 -2.6364205e-06 1.2729443e-06 -0.0065380519 0 5146500 -0.006538054 -0.006538054 -1.5977368e-06 -3.479668e-06 -2.5688466e-06 1.2553041e-06 -0.006538054 0 5146600 -0.0065380559 -0.0065380559 -1.5523493e-06 -3.391076e-06 -2.5031753e-06 1.2372035e-06 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-0.0065381129 -2.3266558e-07 -5.1350264e-07 -3.8025265e-07 1.9575856e-07 -0.0065381129 0 5154900 -0.0065381132 -0.0065381132 -2.2835034e-07 -5.0315325e-07 -3.7263408e-07 1.9073633e-07 -0.0065381132 0 5155000 -0.0065381135 -0.0065381135 -2.2413405e-07 -4.9303805e-07 -3.6518768e-07 1.8582358e-07 -0.0065381135 0 5155100 -0.0065381138 -0.0065381138 -2.2001404e-07 -4.8315093e-07 -3.5790896e-07 1.8101778e-07 -0.0065381138 0 5155200 -0.0065381141 -0.0065381141 -2.1598769e-07 -4.7348595e-07 -3.5079357e-07 1.7631643e-07 -0.0065381141 0 5155300 -0.0065381144 -0.0065381144 -2.1205247e-07 -4.6403731e-07 -3.4383723e-07 1.7171712e-07 -0.0065381144 0 5155400 -0.0065381147 -0.0065381147 -2.0820594e-07 -4.5479943e-07 -3.3703583e-07 1.6721742e-07 -0.0065381147 0 5155500 -0.006538115 -0.006538115 -2.0444571e-07 -4.4576684e-07 -3.3038535e-07 1.6281506e-07 -0.006538115 0 5155600 -0.0065381153 -0.0065381153 -2.0076949e-07 -4.3693425e-07 -3.2388192e-07 1.5850771e-07 -0.0065381153 0 5155700 -0.0065381155 -0.0065381155 -1.9717502e-07 -4.282965e-07 -3.1752173e-07 1.5429319e-07 -0.0065381155 0 5155800 -0.0065381158 -0.0065381158 -1.9366014e-07 -4.198486e-07 -3.1130112e-07 1.501693e-07 -0.0065381158 0 5155900 -0.0065381161 -0.0065381161 -1.9022275e-07 -4.1158568e-07 -3.0521649e-07 1.4613391e-07 -0.0065381161 0 5156000 -0.0065381164 -0.0065381164 -1.8686081e-07 -4.0350301e-07 -2.9926439e-07 1.4218497e-07 -0.0065381164 0 5156060 -0.0065381165 -0.0065381165 -1.8487902e-07 -3.9873799e-07 -2.9575531e-07 1.3985623e-07 -0.0065381165 0 Loop time of 43.8151 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653804120598 -0.00653811653199 -0.00653811653472 Force two-norm initial, final = 2.27145e-05 1.65318e-06 Force max component initial, final = 2.17089e-05 2.99248e-07 Final line search alpha, max atom move = 1 2.99248e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.839 | 39.839 | 39.839 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82753 | 0.82753 | 0.82753 | 0.0 | 1.89 Output | 0.023695 | 0.023695 | 0.023695 | 0.0 | 0.05 Modify | 0.031231 | 0.031231 | 0.031231 | 0.0 | 0.07 Other | | 3.094 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5156060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5156060 -0.0065403866 -0.0065403866 -0.0033531378 0.001356901 -0.00072883204 -0.010687482 -0.0065403866 0 5156100 -0.0065403931 -0.0065403931 -1.3930047e-05 0.00024771809 5.1140993e-05 -0.00034064922 -0.0065403931 0 5156200 -0.0065403971 -0.0065403971 -2.3946169e-06 -4.240466e-06 -4.0482955e-06 1.1049109e-06 -0.0065403971 0 5156300 -0.0065404009 -0.0065404009 -2.3261083e-06 -4.4733e-06 -3.753837e-06 1.2488122e-06 -0.0065404009 0 5156400 -0.0065404045 -0.0065404045 -2.2603209e-06 -4.3674288e-06 -3.6632393e-06 1.2497053e-06 -0.0065404045 0 5156500 -0.006540408 -0.006540408 -2.1968633e-06 -4.2636079e-06 -3.5757777e-06 1.2487955e-06 -0.006540408 0 5156600 -0.0065404113 -0.0065404113 -2.1356368e-06 -4.1625383e-06 -3.4906632e-06 1.2462912e-06 -0.0065404113 0 5156700 -0.0065404145 -0.0065404145 -2.0765473e-06 -4.0641457e-06 -3.4078271e-06 1.2423309e-06 -0.0065404145 0 5156800 -0.0065404176 -0.0065404176 -2.0195056e-06 -3.9683558e-06 -3.3272045e-06 1.2370435e-06 -0.0065404176 0 5156900 -0.0065404205 -0.0065404205 -1.9644267e-06 -3.8750963e-06 -3.2487327e-06 1.2305488e-06 -0.0065404205 0 5157000 -0.0065404233 -0.0065404233 -1.9112298e-06 -3.7842971e-06 -3.1723508e-06 1.2229585e-06 -0.0065404233 0 5157100 -0.006540426 -0.006540426 -1.8598379e-06 -3.6958901e-06 -3.0979995e-06 1.2143761e-06 -0.006540426 0 5157200 -0.0065404285 -0.0065404285 -1.8101776e-06 -3.6098091e-06 -3.0256217e-06 1.204898e-06 -0.0065404285 0 5157300 -0.006540431 -0.006540431 -1.7621792e-06 -3.5259897e-06 -2.9551617e-06 1.1946136e-06 -0.006540431 0 5157400 -0.0065404333 -0.0065404333 -1.7157762e-06 -3.4443695e-06 -2.8865653e-06 1.1836062e-06 -0.0065404333 0 5157500 -0.0065404356 -0.0065404356 -1.6709051e-06 -3.3648878e-06 -2.8197803e-06 1.1719527e-06 -0.0065404356 0 5157600 -0.0065404378 -0.0065404378 -1.6275055e-06 -3.2874854e-06 -2.7547558e-06 1.1597247e-06 -0.0065404378 0 5157700 -0.0065404399 -0.0065404399 -1.5855197e-06 -3.2121052e-06 -2.6914423e-06 1.1469885e-06 -0.0065404399 0 5157800 -0.0065404419 -0.0065404419 -1.5448926e-06 -3.1386913e-06 -2.6297919e-06 1.1338055e-06 -0.0065404419 0 5157900 -0.0065404438 -0.0065404438 -1.5055717e-06 -3.0671895e-06 -2.5697582e-06 1.1202325e-06 -0.0065404438 0 5158000 -0.0065404457 -0.0065404457 -1.4675069e-06 -2.9975473e-06 -2.5112958e-06 1.1063222e-06 -0.0065404457 0 5158100 -0.0065404475 -0.0065404475 -1.4306504e-06 -2.9297134e-06 -2.4543609e-06 1.0921232e-06 -0.0065404475 0 5158200 -0.0065404492 -0.0065404492 -1.3949562e-06 -2.8636382e-06 -2.398911e-06 1.0776804e-06 -0.0065404492 0 5158300 -0.0065404509 -0.0065404509 -1.3603808e-06 -2.7992732e-06 -2.3449046e-06 1.0630353e-06 -0.0065404509 0 5158400 -0.0065404525 -0.0065404525 -1.3268823e-06 -2.7365716e-06 -2.2923015e-06 1.0482261e-06 -0.0065404525 0 5158500 -0.006540454 -0.006540454 -1.2944207e-06 -2.6754875e-06 -2.2410627e-06 1.0332881e-06 -0.006540454 0 5158600 -0.0065404555 -0.0065404555 -1.2629578e-06 -2.6159768e-06 -2.1911504e-06 1.0182536e-06 -0.0065404555 0 5158700 -0.006540457 -0.006540457 -1.2324571e-06 -2.5579961e-06 -2.1425277e-06 1.0031525e-06 -0.006540457 0 5158800 -0.0065404584 -0.0065404584 -1.2028834e-06 -2.5015036e-06 -2.0951588e-06 9.8801217e-07 -0.0065404584 0 5158900 -0.0065404597 -0.0065404597 -1.1742033e-06 -2.4464585e-06 -2.0490091e-06 9.7285764e-07 -0.0065404597 0 5159000 -0.006540461 -0.006540461 -1.1463847e-06 -2.3928212e-06 -2.0040448e-06 9.577119e-07 -0.006540461 0 5159100 -0.0065404623 -0.0065404623 -1.1193968e-06 -2.3405532e-06 -1.9602331e-06 9.4259596e-07 -0.0065404623 0 5159200 -0.0065404635 -0.0065404635 -1.0932101e-06 -2.289617e-06 -1.9175422e-06 9.2752897e-07 -0.0065404635 0 5159300 -0.0065404647 -0.0065404647 -1.0677964e-06 -2.2399762e-06 -1.8759413e-06 9.1252838e-07 -0.0065404647 0 5159400 -0.0065404658 -0.0065404658 -1.0431285e-06 -2.1915954e-06 -1.8354002e-06 8.9761006e-07 -0.0065404658 0 5159500 -0.0065404669 -0.0065404669 -1.0191806e-06 -2.1444404e-06 -1.7958897e-06 8.8278838e-07 -0.0065404669 0 5159600 -0.006540468 -0.006540468 -9.9592759e-07 -2.0984775e-06 -1.7573816e-06 8.6807636e-07 -0.006540468 0 5159700 -0.006540469 -0.006540469 -9.7334567e-07 -2.0536744e-06 -1.7198483e-06 8.5348572e-07 -0.006540469 0 5159800 -0.00654047 -0.00654047 -9.5141182e-07 -2.0099995e-06 -1.683263e-06 8.3902702e-07 -0.00654047 0 5159900 -0.006540471 -0.006540471 -9.3010402e-07 -1.9674221e-06 -1.6475997e-06 8.2470968e-07 -0.006540471 0 5160000 -0.006540472 -0.006540472 -9.0940109e-07 -1.9259122e-06 -1.6128332e-06 8.1054212e-07 -0.006540472 0 5160100 -0.0065404729 -0.0065404729 -8.8928267e-07 -1.885441e-06 -1.5789389e-06 7.9653185e-07 -0.0065404729 0 5160200 -0.0065404738 -0.0065404738 -8.6972925e-07 -1.8459802e-06 -1.545893e-06 7.8268543e-07 -0.0065404738 0 5160300 -0.0065404747 -0.0065404747 -8.5072202e-07 -1.8075024e-06 -1.5136723e-06 7.6900866e-07 -0.0065404747 0 5160400 -0.0065404755 -0.0065404755 -8.3224291e-07 -1.769981e-06 -1.4822543e-06 7.5550656e-07 -0.0065404755 0 5160500 -0.0065404764 -0.0065404764 -8.1427457e-07 -1.73339e-06 -1.4516172e-06 7.4218347e-07 -0.0065404764 0 5160600 -0.0065404772 -0.0065404772 -7.9680028e-07 -1.6977043e-06 -1.4217397e-06 7.2904309e-07 -0.0065404772 0 5160700 -0.0065404779 -0.0065404779 -7.7980398e-07 -1.6628994e-06 -1.392601e-06 7.1608851e-07 -0.0065404779 0 5160800 -0.0065404787 -0.0065404787 -7.632702e-07 -1.6289516e-06 -1.3641813e-06 7.0332228e-07 -0.0065404787 0 5160900 -0.0065404794 -0.0065404794 -7.4718403e-07 -1.5958376e-06 -1.3364609e-06 6.9074644e-07 -0.0065404794 0 5161000 -0.0065404802 -0.0065404802 -7.3153117e-07 -1.5635351e-06 -1.309421e-06 6.7836258e-07 -0.0065404802 0 5161100 -0.0065404809 -0.0065404809 -7.1629779e-07 -1.5320221e-06 -1.2830431e-06 6.6617185e-07 -0.0065404809 0 5161200 -0.0065404816 -0.0065404816 -7.0147061e-07 -1.5012775e-06 -1.2573093e-06 6.5417501e-07 -0.0065404816 0 5161300 -0.0065404822 -0.0065404822 -6.8703679e-07 -1.4712806e-06 -1.2322022e-06 6.4237248e-07 -0.0065404822 0 5161400 -0.0065404829 -0.0065404829 -6.7298402e-07 -1.4420113e-06 -1.207705e-06 6.307643e-07 -0.0065404829 0 5161500 -0.0065404836 -0.0065404836 -6.5930037e-07 -1.4134502e-06 -1.1838012e-06 6.1935026e-07 -0.0065404836 0 5161600 -0.0065404842 -0.0065404842 -6.459744e-07 -1.3855781e-06 -1.1604749e-06 6.0812985e-07 -0.0065404842 0 5161700 -0.0065404848 -0.0065404848 -6.3299503e-07 -1.3583768e-06 -1.1377105e-06 5.971023e-07 -0.0065404848 0 5161800 -0.0065404854 -0.0065404854 -6.2035159e-07 -1.3318284e-06 -1.1154931e-06 5.8626666e-07 -0.0065404854 0 5161900 -0.006540486 -0.006540486 -6.0803379e-07 -1.3059152e-06 -1.0938078e-06 5.756217e-07 -0.006540486 0 5162000 -0.0065404866 -0.0065404866 -5.9603172e-07 -1.2806206e-06 -1.0726406e-06 5.6516606e-07 -0.0065404866 0 5162100 -0.0065404871 -0.0065404871 -5.8433578e-07 -1.2559279e-06 -1.0519776e-06 5.5489818e-07 -0.0065404871 0 5162200 -0.0065404877 -0.0065404877 -5.7293672e-07 -1.2318212e-06 -1.0318053e-06 5.4481637e-07 -0.0065404877 0 5162300 -0.0065404882 -0.0065404882 -5.6182563e-07 -1.208285e-06 -1.0121107e-06 5.3491879e-07 -0.0065404882 0 5162400 -0.0065404887 -0.0065404887 -5.5099387e-07 -1.1853041e-06 -9.9288103e-07 5.2520348e-07 -0.0065404887 0 5162500 -0.0065404893 -0.0065404893 -5.4043313e-07 -1.1628637e-06 -9.7410402e-07 5.1566836e-07 -0.0065404893 0 5162600 -0.0065404898 -0.0065404898 -5.3013536e-07 -1.1409497e-06 -9.5576763e-07 5.0631128e-07 -0.0065404898 0 5162700 -0.0065404903 -0.0065404903 -5.200928e-07 -1.1195482e-06 -9.3786021e-07 4.9712998e-07 -0.0065404903 0 5162800 -0.0065404907 -0.0065404907 -5.1029793e-07 -1.0986455e-06 -9.2037042e-07 4.8812216e-07 -0.0065404907 0 5162900 -0.0065404912 -0.0065404912 -5.0074351e-07 -1.0782287e-06 -9.0328726e-07 4.7928541e-07 -0.0065404912 0 5163000 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-0.0065404956 -0.0065404956 -4.1698996e-07 -8.9813829e-07 -7.5260536e-07 3.9977377e-07 -0.0065404956 0 5164000 -0.0065404959 -0.0065404959 -4.096649e-07 -8.8229596e-07 -7.3935001e-07 3.9265129e-07 -0.0065404959 0 5164100 -0.0065404963 -0.0065404963 -4.0250978e-07 -8.6680759e-07 -7.2639078e-07 3.8566904e-07 -0.0065404963 0 5164200 -0.0065404967 -0.0065404967 -3.9551987e-07 -8.5166406e-07 -7.1372002e-07 3.7882445e-07 -0.0065404967 0 5164300 -0.0065404971 -0.0065404971 -3.8869062e-07 -8.3685651e-07 -7.013303e-07 3.7211496e-07 -0.0065404971 0 5164400 -0.0065404975 -0.0065404975 -3.8201758e-07 -8.2237632e-07 -6.8921441e-07 3.6553798e-07 -0.0065404975 0 5164500 -0.0065404978 -0.0065404978 -3.754965e-07 -8.0821514e-07 -6.7736535e-07 3.59091e-07 -0.0065404978 0 5164600 -0.0065404982 -0.0065404982 -3.6912318e-07 -7.9436479e-07 -6.6577627e-07 3.5277153e-07 -0.0065404982 0 5164700 -0.0065404985 -0.0065404985 -3.6289363e-07 -7.8081736e-07 -6.5444056e-07 3.4657704e-07 -0.0065404985 0 5164800 -0.0065404989 -0.0065404989 -3.5680392e-07 -7.6756513e-07 -6.4335176e-07 3.4050512e-07 -0.0065404989 0 5164900 -0.0065404992 -0.0065404992 -3.508503e-07 -7.5460063e-07 -6.3250359e-07 3.3455331e-07 -0.0065404992 0 5165000 -0.0065404996 -0.0065404996 -3.450291e-07 -7.4191655e-07 -6.2188996e-07 3.2871922e-07 -0.0065404996 0 5165100 -0.0065404999 -0.0065404999 -3.3933676e-07 -7.2950581e-07 -6.1150494e-07 3.2300048e-07 -0.0065404999 0 5165200 -0.0065405002 -0.0065405002 -3.3376984e-07 -7.1736152e-07 -6.0134275e-07 3.1739476e-07 -0.0065405002 0 5165300 -0.0065405005 -0.0065405005 -3.28325e-07 -7.0547696e-07 -5.9139778e-07 3.1189975e-07 -0.0065405005 0 5165400 -0.0065405009 -0.0065405009 -3.2299899e-07 -6.9384561e-07 -5.8166456e-07 3.0651319e-07 -0.0065405009 0 5165500 -0.0065405012 -0.0065405012 -3.177887e-07 -6.8246113e-07 -5.7213781e-07 3.0123285e-07 -0.0065405012 0 5165600 -0.0065405015 -0.0065405015 -3.1269105e-07 -6.7131734e-07 -5.6281233e-07 2.9605651e-07 -0.0065405015 0 5165700 -0.0065405018 -0.0065405018 -3.0770312e-07 -6.6040824e-07 -5.5368312e-07 2.9098201e-07 -0.0065405018 0 5165800 -0.0065405021 -0.0065405021 -3.0282201e-07 -6.4972798e-07 -5.4474529e-07 2.8600724e-07 -0.0065405021 0 5165900 -0.0065405024 -0.0065405024 -2.9804497e-07 -6.392709e-07 -5.3599408e-07 2.8113008e-07 -0.0065405024 0 5166000 -0.0065405027 -0.0065405027 -2.9336928e-07 -6.2903145e-07 -5.2742487e-07 2.7634849e-07 -0.0065405027 0 5166060 -0.0065405029 -0.0065405029 -2.9061142e-07 -6.2299e-07 -5.2236883e-07 2.7352456e-07 -0.0065405029 0 Loop time of 43.8835 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654038662618 -0.00654050285313 -0.00654050285603 Force two-norm initial, final = 2.93124e-05 1.70205e-06 Force max component initial, final = 2.82981e-05 2.9132e-07 Final line search alpha, max atom move = 1 2.9132e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99056 | 0.99056 | 0.99056 | 0.0 | 2.26 Output | 0.003418 | 0.003418 | 0.003418 | 0.0 | 0.01 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.34 Other | | 3.2 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5166060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5166060 -0.0065429928 -0.0065429928 -0.003647858 0.0019921766 -0.00039617457 -0.012539576 -0.0065429928 0 5166100 -0.006543002 -0.006543002 -1.5463114e-05 0.00029877357 6.9942058e-05 -0.00041510497 -0.006543002 0 5166200 -0.0065430078 -0.0065430078 -2.8988102e-06 -4.3618895e-06 -4.9957516e-06 6.6121052e-07 -0.0065430078 0 5166300 -0.0065430134 -0.0065430134 -2.81733e-06 -4.6604359e-06 -4.6569601e-06 8.6540611e-07 -0.0065430134 0 5166400 -0.0065430188 -0.0065430188 -2.7391021e-06 -4.5562021e-06 -4.5510506e-06 8.8994652e-07 -0.0065430188 0 5166500 -0.0065430239 -0.0065430239 -2.6636593e-06 -4.4537409e-06 -4.4486751e-06 9.11438e-07 -0.0065430239 0 5166600 -0.0065430288 -0.0065430288 -2.5908822e-06 -4.3538977e-06 -4.3489209e-06 9.3017181e-07 -0.0065430288 0 5166700 -0.0065430335 -0.0065430335 -2.5206574e-06 -4.2566038e-06 -4.2517147e-06 9.4634627e-07 -0.0065430335 0 5166800 -0.006543038 -0.006543038 -2.452877e-06 -4.1617904e-06 -4.1569876e-06 9.6014698e-07 -0.006543038 0 5166900 -0.0065430423 -0.0065430423 -2.3874385e-06 -4.0693905e-06 -4.0646726e-06 9.7174767e-07 -0.0065430423 0 5167000 -0.0065430465 -0.0065430465 -2.3242443e-06 -3.9793391e-06 -3.9747046e-06 9.813109e-07 -0.0065430465 0 5167100 -0.0065430504 -0.0065430504 -2.2632016e-06 -3.8915729e-06 -3.8870206e-06 9.8898876e-07 -0.0065430504 0 5167200 -0.0065430543 -0.0065430543 -2.2042221e-06 -3.8060307e-06 -3.8015591e-06 9.9492353e-07 -0.0065430543 0 5167300 -0.0065430579 -0.0065430579 -2.1472216e-06 -3.7226527e-06 -3.7182604e-06 9.9924826e-07 -0.0065430579 0 5167400 -0.0065430615 -0.0065430615 -2.0921201e-06 -3.641381e-06 -3.6370666e-06 1.0020874e-06 -0.0065430615 0 5167500 -0.0065430649 -0.0065430649 -2.0388411e-06 -3.5621592e-06 -3.5579214e-06 1.0035572e-06 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-0.0065431659 0 5175700 -0.0065431663 -0.0065431663 -4.1039308e-07 -7.9081204e-07 -7.8965535e-07 3.4928816e-07 -0.0065431663 0 5175800 -0.0065431668 -0.0065431668 -4.0440127e-07 -7.7933526e-07 -7.7819333e-07 3.4432476e-07 -0.0065431668 0 5175900 -0.0065431672 -0.0065431672 -3.9853331e-07 -7.6808946e-07 -7.6696203e-07 3.3945157e-07 -0.0065431672 0 5176000 -0.0065431676 -0.0065431676 -3.9278603e-07 -7.5706913e-07 -7.5595593e-07 3.3466698e-07 -0.0065431676 0 5176060 -0.0065431679 -0.0065431679 -3.8939431e-07 -7.5056288e-07 -7.4945811e-07 3.3183807e-07 -0.0065431679 0 Loop time of 43.8725 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654299277318 -0.00654316790242 -0.00654316790674 Force two-norm initial, final = 3.45192e-05 2.0784e-06 Force max component initial, final = 3.3193e-05 4.70238e-07 Final line search alpha, max atom move = 1 4.70238e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.517 | 39.517 | 39.517 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96639 | 0.96639 | 0.96639 | 0.0 | 2.20 Output | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.01 Modify | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.21 Other | | 3.293 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5176060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5176060 -0.0065461435 -0.0065461435 -0.0043213099 0.0020621971 -0.00077182899 -0.014254298 -0.0065461435 0 5176100 -0.0065461555 -0.0065461555 -1.803616e-05 0.00034552198 6.9177005e-05 -0.00046880747 -0.0065461555 0 5176200 -0.0065461636 -0.0065461636 -3.3387937e-06 -3.9942062e-06 -6.0007277e-06 -2.1447238e-08 -0.0065461636 0 5176300 -0.0065461713 -0.0065461713 -3.2460224e-06 -4.3848079e-06 -5.5929171e-06 2.3965795e-07 -0.0065461713 0 5176400 -0.0065461787 -0.0065461787 -3.156966e-06 -4.2909798e-06 -5.472049e-06 2.9213067e-07 -0.0065461787 0 5176500 -0.0065461858 -0.0065461858 -3.0711047e-06 -4.1984185e-06 -5.3551344e-06 3.4023894e-07 -0.0065461858 0 5176600 -0.0065461926 -0.0065461926 -2.9882998e-06 -4.1081737e-06 -5.2410805e-06 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3.4438966e-07 -0.0065463953 0 5185700 -0.006546396 -0.006546396 -5.0833987e-07 -8.1893032e-07 -1.0460344e-06 3.3994511e-07 -0.006546396 0 5185800 -0.0065463968 -0.0065463968 -5.0139297e-07 -8.0787864e-07 -1.0318747e-06 3.3557442e-07 -0.0065463968 0 5185900 -0.0065463975 -0.0065463975 -4.9458606e-07 -7.9704283e-07 -1.017992e-06 3.3127664e-07 -0.0065463975 0 5186000 -0.0065463982 -0.0065463982 -4.879156e-07 -7.864178e-07 -1.0043799e-06 3.2705086e-07 -0.0065463982 0 5186060 -0.0065463986 -0.0065463986 -4.8397737e-07 -7.8014191e-07 -9.9633976e-07 3.2454954e-07 -0.0065463986 0 Loop time of 43.845 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654614349418 -0.00654639862192 -0.00654639862898 Force two-norm initial, final = 3.92473e-05 2.65641e-06 Force max component initial, final = 3.77203e-05 6.46028e-07 Final line search alpha, max atom move = 1 6.46028e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1135 | 1.1135 | 1.1135 | 0.0 | 2.54 Output | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.05 Modify | 0.031395 | 0.031395 | 0.031395 | 0.0 | 0.07 Other | | 3.21 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5186060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5186060 -0.0065495456 -0.0065495456 -0.0045118097 0.0025414927 -0.0007825491 -0.015294373 -0.0065495456 0 5186100 -0.0065495599 -0.0065495599 -1.8803064e-05 0.00039307864 6.3659937e-05 -0.00051314777 -0.0065495599 0 5186200 -0.00654957 -0.00654957 -3.5661365e-06 -3.0023994e-06 -6.8641219e-06 -8.3188821e-07 -0.00654957 0 5186300 -0.0065495796 -0.0065495796 -3.4683059e-06 -3.502917e-06 -6.3830108e-06 -5.1899002e-07 -0.0065495796 0 5186400 -0.0065495889 -0.0065495889 -3.3744147e-06 -3.4302211e-06 -6.2511684e-06 -4.4185472e-07 -0.0065495889 0 5186500 -0.0065495978 -0.0065495978 -3.2839093e-06 -3.3580718e-06 -6.1236088e-06 -3.7004718e-07 -0.0065495978 0 5186600 -0.0065496064 -0.0065496064 -3.196642e-06 -3.2877465e-06 -5.9990435e-06 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5195700 -0.0065498806 -0.0065498806 -5.8243553e-07 -7.0599424e-07 -1.2924928e-06 2.5118041e-07 -0.0065498806 0 5195800 -0.0065498817 -0.0065498817 -5.7497411e-07 -6.9704998e-07 -1.2759444e-06 2.4807203e-07 -0.0065498817 0 5195900 -0.0065498828 -0.0065498828 -5.6765916e-07 -6.8827537e-07 -1.2597115e-06 2.4500942e-07 -0.0065498828 0 5196000 -0.0065498839 -0.0065498839 -5.6048702e-07 -6.7966654e-07 -1.243787e-06 2.4199246e-07 -0.0065498839 0 5196060 -0.0065498846 -0.0065498846 -5.5625079e-07 -6.7457922e-07 -1.2343773e-06 2.4020413e-07 -0.0065498846 0 Loop time of 46.2296 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654954564376 -0.00654988455798 -0.00654988456872 Force two-norm initial, final = 4.23086e-05 3.27657e-06 Force max component initial, final = 4.04579e-05 8.04041e-07 Final line search alpha, max atom move = 1 8.04041e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.808 | 41.808 | 41.808 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2198 | 1.2198 | 1.2198 | 0.0 | 2.64 Output | 0.036414 | 0.036414 | 0.036414 | 0.0 | 0.08 Modify | 0.052593 | 0.052593 | 0.052593 | 0.0 | 0.11 Other | | 3.113 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5196060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5196060 -0.0065533111 -0.0065533111 -0.0048537216 0.0020089632 -0.00073759987 -0.015832528 -0.0065533111 0 5196100 -0.0065533265 -0.0065533265 -1.9747593e-05 0.00037521844 9.3443553e-05 -0.00052790478 -0.0065533265 0 5196200 -0.0065533382 -0.0065533382 -3.5988171e-06 -1.7412559e-06 -7.4405829e-06 -1.6146126e-06 -0.0065533382 0 5196300 -0.0065533494 -0.0065533494 -3.5010314e-06 -2.2113689e-06 -7.0208011e-06 -1.2709241e-06 -0.0065533494 0 5196400 -0.0065533602 -0.0065533602 -3.4072065e-06 -2.1650697e-06 -6.8814546e-06 -1.1750951e-06 -0.0065533602 0 5196500 -0.0065533706 -0.0065533706 -3.316793e-06 -2.1189186e-06 -6.7462817e-06 -1.0851788e-06 -0.0065533706 0 5196600 -0.0065533807 -0.0065533807 -3.2296415e-06 -2.0740353e-06 -6.6141738e-06 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-1.5330162e-06 1.0549143e-07 -0.0065537221 0 5205700 -0.0065537237 -0.0065537237 -6.2725292e-07 -4.7157687e-07 -1.5141449e-06 1.0396299e-07 -0.0065537237 0 5205800 -0.0065537253 -0.0065537253 -6.197255e-07 -4.6599928e-07 -1.4956271e-06 1.0244989e-07 -0.0065537253 0 5205900 -0.0065537268 -0.0065537268 -6.1234217e-07 -4.6052432e-07 -1.4774551e-06 1.0095288e-07 -0.0065537268 0 5206000 -0.0065537283 -0.0065537283 -6.0509934e-07 -4.5514966e-07 -1.459621e-06 9.9472615e-08 -0.0065537283 0 5206060 -0.0065537292 -0.0065537292 -6.0081962e-07 -4.5197205e-07 -1.4490796e-06 9.8592767e-08 -0.0065537292 0 Loop time of 46.2451 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655331105748 -0.00655372918415 -0.0065537291991 Force two-norm initial, final = 4.36433e-05 3.8668e-06 Force max component initial, final = 4.18653e-05 9.39071e-07 Final line search alpha, max atom move = 1 9.39071e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.686 | 41.686 | 41.686 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3944 | 1.3944 | 1.3944 | 0.0 | 3.02 Output | 0.060609 | 0.060609 | 0.060609 | 0.0 | 0.13 Modify | 0.011363 | 0.011363 | 0.011363 | 0.0 | 0.02 Other | | 3.093 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5206060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5206060 -0.0065571207 -0.0065571207 -0.0047372054 0.0017740628 -0.00059826216 -0.015387417 -0.0065571207 0 5206100 -0.0065571356 -0.0065571356 -1.8893537e-05 0.00035601893 0.00010362118 -0.00051632073 -0.0065571356 0 5206200 -0.0065571478 -0.0065571478 -3.3297447e-06 -1.9094111e-07 -7.6558879e-06 -2.1424051e-06 -0.0065571478 0 5206300 -0.0065571595 -0.0065571595 -3.2405047e-06 -6.531333e-07 -7.2740312e-06 -1.7943495e-06 -0.0065571595 0 5206400 -0.0065571709 -0.0065571709 -3.1549035e-06 -6.3673985e-07 -7.1338727e-06 -1.6940979e-06 -0.0065571709 0 5206500 -0.0065571818 -0.0065571818 -3.0724402e-06 -6.1997764e-07 -6.9977334e-06 -1.5996096e-06 -0.0065571818 0 5206600 -0.0065571924 -0.0065571924 -2.9929761e-06 -6.0387464e-07 -6.864616e-06 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-0.0065575747 0 5215600 -0.0065575766 -0.0065575766 -6.3334803e-07 -1.4675692e-07 -1.6747492e-06 -7.8537966e-08 -0.0065575766 0 5215700 -0.0065575786 -0.0065575786 -6.2625546e-07 -1.453466e-07 -1.655036e-06 -7.8383807e-08 -0.0065575786 0 5215800 -0.0065575805 -0.0065575805 -6.1929539e-07 -1.4396001e-07 -1.6356855e-06 -7.8240683e-08 -0.0065575805 0 5215900 -0.0065575824 -0.0065575824 -6.1246453e-07 -1.4259656e-07 -1.6166897e-06 -7.8107309e-08 -0.0065575824 0 5216000 -0.0065575843 -0.0065575843 -6.0575969e-07 -1.412557e-07 -1.5980409e-06 -7.7982507e-08 -0.0065575843 0 5216060 -0.0065575854 -0.0065575854 -6.0179599e-07 -1.4046181e-07 -1.5870149e-06 -7.7911299e-08 -0.0065575854 0 Loop time of 46.2057 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655712065595 -0.00655758540245 -0.00655758542112 Force two-norm initial, final = 4.24665e-05 4.32076e-06 Force max component initial, final = 4.06717e-05 1.03018e-06 Final line search alpha, max atom move = 1 1.03018e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.656 | 41.656 | 41.656 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0131 | 1.0131 | 1.0131 | 0.0 | 2.19 Output | 0.01975 | 0.01975 | 0.01975 | 0.0 | 0.04 Modify | 0.010998 | 0.010998 | 0.010998 | 0.0 | 0.02 Other | | 3.506 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5216060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5216060 -0.0065606889 -0.0065606889 -0.0042756723 0.0013318334 -0.00034197897 -0.013816871 -0.0065606889 0 5216100 -0.0065607015 -0.0065607015 -1.663683e-05 0.00030240547 0.00011325927 -0.00046557523 -0.0065607015 0 5216200 -0.0065607126 -0.0065607126 -2.7698437e-06 1.1642183e-06 -7.2537453e-06 -2.220004e-06 -0.0065607126 0 5216300 -0.0065607233 -0.0065607233 -2.6974226e-06 7.7082014e-07 -6.9569959e-06 -1.9060921e-06 -0.0065607233 0 5216400 -0.0065607337 -0.0065607337 -2.6279653e-06 7.6028189e-07 -6.8254004e-06 -1.8187773e-06 -0.0065607337 0 5216500 -0.0065607438 -0.0065607438 -2.5610709e-06 7.504667e-07 -6.6974012e-06 -1.7362784e-06 -0.0065607438 0 5216600 -0.0065607536 -0.0065607536 -2.4966255e-06 7.4057472e-07 -6.5722378e-06 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-0.0065611364 0 5225700 -0.0065611386 -0.0065611386 -5.7525712e-07 1.7770291e-07 -1.6589272e-06 -2.4454701e-07 -0.0065611386 0 5225800 -0.0065611407 -0.0065611407 -5.6945195e-07 1.7529181e-07 -1.6404722e-06 -2.4317545e-07 -0.0065611407 0 5225900 -0.0065611428 -0.0065611428 -5.6375021e-07 1.7292742e-07 -1.6223504e-06 -2.4182762e-07 -0.0065611428 0 5226000 -0.0065611449 -0.0065611449 -5.5814935e-07 1.7060878e-07 -1.6045545e-06 -2.4050231e-07 -0.0065611449 0 5226060 -0.0065611461 -0.0065611461 -5.5483623e-07 1.6923915e-07 -1.5940304e-06 -2.3971741e-07 -0.0065611461 0 Loop time of 46.1733 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656068894499 -0.0065611460991 -0.0065611461198 Force two-norm initial, final = 3.82052e-05 4.54984e-06 Force max component initial, final = 3.6506e-05 1.05768e-06 Final line search alpha, max atom move = 1 1.05768e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.685 | 41.685 | 41.685 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98987 | 0.98987 | 0.98987 | 0.0 | 2.14 Output | 0.044137 | 0.044137 | 0.044137 | 0.0 | 0.10 Modify | 0.032102 | 0.032102 | 0.032102 | 0.0 | 0.07 Other | | 3.423 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5226060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5226060 -0.0065636473 -0.0065636473 -0.0034059841 0.00066698391 5.1170804e-05 -0.010936107 -0.0065636473 0 5226100 -0.0065636556 -0.0065636556 -1.2902772e-05 0.00020819964 0.00012176493 -0.00036867288 -0.0065636556 0 5226200 -0.0065636641 -0.0065636641 -1.9916105e-06 1.8126956e-06 -6.0319236e-06 -1.7556034e-06 -0.0065636641 0 5226300 -0.0065636723 -0.0065636723 -1.9425111e-06 1.5678239e-06 -5.8768318e-06 -1.5185256e-06 -0.0065636723 0 5226400 -0.0065636802 -0.0065636802 -1.8953861e-06 1.5411542e-06 -5.7668508e-06 -1.4604616e-06 -0.0065636802 0 5226500 -0.006563688 -0.006563688 -1.8499903e-06 1.5152581e-06 -5.65967e-06 -1.4055589e-06 -0.006563688 0 5226600 -0.0065636955 -0.0065636955 -1.8062465e-06 1.4897264e-06 -5.5549125e-06 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-0.0065640245 -0.0065640245 -4.7994108e-07 3.7124311e-07 -1.4760371e-06 -3.3502923e-07 -0.0065640245 0 5235800 -0.0065640265 -0.0065640265 -4.7569317e-07 3.6688561e-07 -1.4606922e-06 -3.3327287e-07 -0.0065640265 0 5235900 -0.0065640286 -0.0065640286 -4.7151615e-07 3.6260952e-07 -1.4456199e-06 -3.3153805e-07 -0.0065640286 0 5236000 -0.0065640306 -0.0065640306 -4.6740833e-07 3.5841305e-07 -1.4308142e-06 -3.2982389e-07 -0.0065640306 0 5236060 -0.0065640318 -0.0065640318 -4.6497617e-07 3.5593267e-07 -1.4220562e-06 -3.2880499e-07 -0.0065640318 0 Loop time of 46.3776 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656364725372 -0.00656403177939 -0.0065640317994 Force two-norm initial, final = 3.03927e-05 4.47377e-06 Force max component initial, final = 2.88845e-05 1.00235e-06 Final line search alpha, max atom move = 1 1.00235e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.495 | 41.495 | 41.495 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1831 | 1.1831 | 1.1831 | 0.0 | 2.55 Output | 0.0034235 | 0.0034235 | 0.0034235 | 0.0 | 0.01 Modify | 0.011283 | 0.011283 | 0.011283 | 0.0 | 0.02 Other | | 3.684 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5236060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5236060 -0.0065658336 -0.0065658336 -0.0024715774 -0.00030868387 0.00025792387 -0.0073639721 -0.0065658336 0 5236100 -0.0065658378 -0.0065658378 -8.9960556e-06 8.9659631e-05 0.00012314577 -0.00023979357 -0.0065658378 0 5236200 -0.0065658429 -0.0065658429 -1.1845015e-06 1.4761488e-06 -4.0547866e-06 -9.7486669e-07 -0.0065658429 0 5236300 -0.0065658478 -0.0065658478 -1.1596979e-06 1.4319816e-06 -4.0717682e-06 -8.3930713e-07 -0.0065658478 0 5236400 -0.0065658526 -0.0065658526 -1.1357773e-06 1.4064448e-06 -3.9979097e-06 -8.1586705e-07 -0.0065658526 0 5236500 -0.0065658573 -0.0065658573 -1.1126824e-06 1.3813346e-06 -3.9256573e-06 -7.9372448e-07 -0.0065658573 0 5236600 -0.0065658619 -0.0065658619 -1.0903773e-06 1.3567133e-06 -3.8550869e-06 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-0.0065660986 0 5245700 -0.0065661003 -0.0065661003 -3.6450966e-07 3.6164757e-07 -1.1314941e-06 -3.2368241e-07 -0.0065661003 0 5245800 -0.006566102 -0.006566102 -3.618422e-07 3.5789235e-07 -1.1210997e-06 -3.2231921e-07 -0.006566102 0 5245900 -0.0065661038 -0.0065661038 -3.5921424e-07 3.5420516e-07 -1.1108826e-06 -3.2096526e-07 -0.0065661038 0 5246000 -0.0065661055 -0.0065661055 -3.5662489e-07 3.5058449e-07 -1.1008389e-06 -3.196203e-07 -0.0065661055 0 5246060 -0.0065661065 -0.0065661065 -3.5508945e-07 3.484434e-07 -1.0948942e-06 -3.1881754e-07 -0.0065661065 0 Loop time of 46.2076 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656583359153 -0.00656610645481 -0.0065661064717 Force two-norm initial, final = 2.07485e-05 4.11007e-06 Force max component initial, final = 1.94444e-05 8.67608e-07 Final line search alpha, max atom move = 1 8.67608e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.697 | 41.697 | 41.697 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94761 | 0.94761 | 0.94761 | 0.0 | 2.05 Output | 0.023881 | 0.023881 | 0.023881 | 0.0 | 0.05 Modify | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.03 Other | | 3.527 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5246060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5246060 -0.0065664874 -0.0065664874 -0.00053955876 -0.001174494 0.0011640745 -0.0016082567 -0.0065664874 0 5246100 -0.0065664885 -0.0065664885 -2.1033716e-06 -8.558471e-05 0.00012961088 -5.0336286e-05 -0.0065664885 0 5246200 -0.0065664905 -0.0065664905 -4.7304499e-07 2.3672912e-07 -1.3332232e-06 -3.2264086e-07 -0.0065664905 0 5246300 -0.0065664925 -0.0065664925 -4.6771876e-07 5.1339989e-07 -1.6090935e-06 -3.0746271e-07 -0.0065664925 0 5246400 -0.0065664945 -0.0065664945 -4.6230034e-07 5.0587744e-07 -1.586584e-06 -3.0619446e-07 -0.0065664945 0 5246500 -0.0065664965 -0.0065664965 -4.5701353e-07 4.9774133e-07 -1.5638211e-06 -3.0496082e-07 -0.0065664965 0 5246600 -0.0065664984 -0.0065664984 -4.5185442e-07 4.8978811e-07 -1.5415746e-06 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-2.3298768e-07 -0.0065666318 0 5255700 -0.0065666329 -0.0065666329 -2.3148001e-07 1.7542252e-07 -6.3763842e-07 -2.3222413e-07 -0.0065666329 0 5255800 -0.0065666341 -0.0065666341 -2.3031199e-07 1.741352e-07 -6.3360931e-07 -2.3146187e-07 -0.0065666341 0 5255900 -0.0065666352 -0.0065666352 -2.2915627e-07 1.7286775e-07 -6.2963557e-07 -2.3070098e-07 -0.0065666352 0 5256000 -0.0065666364 -0.0065666364 -2.2801261e-07 1.7161974e-07 -6.2571606e-07 -2.299415e-07 -0.0065666364 0 5256060 -0.0065666371 -0.0065666371 -2.2733212e-07 1.7088009e-07 -6.2338994e-07 -2.2948651e-07 -0.0065666371 0 Loop time of 46.3919 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656648742372 -0.00656663708049 -0.00656663709197 Force two-norm initial, final = 7.58408e-06 3.38803e-06 Force max component initial, final = 4.24574e-06 6.67295e-07 Final line search alpha, max atom move = 1 6.67295e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.544 | 41.544 | 41.544 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.07 | 1.07 | 1.07 | 0.0 | 2.31 Output | 0.0034294 | 0.0034294 | 0.0034294 | 0.0 | 0.01 Modify | 0.031564 | 0.031564 | 0.031564 | 0.0 | 0.07 Other | | 3.743 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5256060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5256060 -0.0065657233 -0.0065657233 0.0011675223 -0.0021356235 0.0017625438 0.0038756467 -0.0065657233 0 5256100 -0.0065657249 -0.0065657249 3.8261294e-06 -0.00024883474 0.00012631646 0.00013399667 -0.0065657249 0 5256200 -0.0065657261 -0.0065657261 -2.7474058e-08 -8.3690579e-07 1.3000882e-06 -5.4560463e-07 -0.0065657261 0 5256300 -0.0065657274 -0.0065657274 -2.9938617e-08 -2.728613e-07 7.8965386e-07 -6.0660842e-07 -0.0065657274 0 5256400 -0.0065657286 -0.0065657286 -3.190785e-08 -2.6251052e-07 7.5769538e-07 -5.9090841e-07 -0.0065657286 0 5256500 -0.0065657298 -0.0065657298 -3.3878567e-08 -2.5390251e-07 7.2803835e-07 -5.7577154e-07 -0.0065657298 0 5256600 -0.006565731 -0.006565731 -3.5847533e-08 -2.4558123e-07 6.9928197e-07 -5.6124333e-07 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-1.7306435e-07 -0.0065657983 0 5264800 -0.006565799 -0.006565799 -1.08879e-07 -4.8744486e-09 -1.5001623e-07 -1.7174633e-07 -0.006565799 0 5264900 -0.0065657996 -0.0065657996 -1.0895186e-07 -4.1938961e-09 -1.5220742e-07 -1.7045426e-07 -0.0065657996 0 5265000 -0.0065658003 -0.0065658003 -1.090156e-07 -3.5323269e-09 -1.5432705e-07 -1.6918742e-07 -0.0065658003 0 5265100 -0.006565801 -0.006565801 -1.0907049e-07 -2.8892066e-09 -1.5637717e-07 -1.6794509e-07 -0.006565801 0 5265200 -0.0065658016 -0.0065658016 -1.0911678e-07 -2.26399e-09 -1.5835979e-07 -1.6672656e-07 -0.0065658016 0 5265300 -0.0065658023 -0.0065658023 -1.0915472e-07 -1.6561855e-09 -1.602768e-07 -1.6553116e-07 -0.0065658023 0 5265400 -0.006565803 -0.006565803 -1.0918455e-07 -1.0652865e-09 -1.6213009e-07 -1.6435827e-07 -0.006565803 0 5265500 -0.0065658036 -0.0065658036 -1.0920651e-07 -4.9082491e-10 -1.6392147e-07 -1.6320723e-07 -0.0065658036 0 5265600 -0.0065658043 -0.0065658043 -1.0922082e-07 6.7676549e-11 -1.656527e-07 -1.6207745e-07 -0.0065658043 0 5265700 -0.006565805 -0.006565805 -1.0922774e-07 6.1064878e-10 -1.6732551e-07 -1.6096835e-07 -0.006565805 0 5265800 -0.0065658056 -0.0065658056 -1.0922744e-07 1.1385446e-09 -1.6894153e-07 -1.5987935e-07 -0.0065658056 0 5265900 -0.0065658063 -0.0065658063 -1.0922017e-07 1.6517896e-09 -1.7050239e-07 -1.588099e-07 -0.0065658063 0 5266000 -0.0065658069 -0.0065658069 -1.0920612e-07 2.1507829e-09 -1.7200965e-07 -1.5775949e-07 -0.0065658069 0 5266060 -0.0065658073 -0.0065658073 -1.0919451e-07 2.4435087e-09 -1.7288891e-07 -1.5713815e-07 -0.0065658073 0 Loop time of 46.6887 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656572325117 -0.00656580730444 -0.00656580731094 Force two-norm initial, final = 1.30776e-05 2.5487e-06 Force max component initial, final = 1.0231e-05 4.85947e-07 Final line search alpha, max atom move = 1 4.85947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.405 | 42.405 | 42.405 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9687 | 0.9687 | 0.9687 | 0.0 | 2.07 Output | 0.023923 | 0.023923 | 0.023923 | 0.0 | 0.05 Modify | 0.011832 | 0.011832 | 0.011832 | 0.0 | 0.03 Other | | 3.279 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5266060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5266060 -0.006563732 -0.006563732 0.002702401 -0.0029239146 0.0022405349 0.0087905826 -0.006563732 0 5266100 -0.0065637372 -0.0065637372 9.0737559e-06 -0.0003842957 0.00011665175 0.00029486522 -0.0065637372 0 5266200 -0.0065637402 -0.0065637402 2.1498055e-07 -7.5707445e-07 3.2551952e-06 -1.853179e-06 -0.0065637402 0 5266300 -0.006563743 -0.006563743 2.1473261e-07 1.1293307e-08 2.5608252e-06 -1.9279207e-06 -0.006563743 0 5266400 -0.0065637457 -0.0065637457 2.1475064e-07 1.47302e-08 2.4853579e-06 -1.8558362e-06 -0.0065637457 0 5266500 -0.0065637482 -0.0065637482 2.143226e-07 1.6031423e-08 2.413971e-06 -1.7870346e-06 -0.0065637482 0 5266600 -0.0065637506 -0.0065637506 2.134891e-07 1.7157813e-08 2.3447515e-06 -1.721442e-06 -0.0065637506 0 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-0.0065638028 0 5271300 -0.0065638033 -0.0065638033 6.7539557e-08 6.2438099e-09 6.2474747e-07 -4.2837261e-07 -0.0065638033 0 5271400 -0.0065638039 -0.0065638039 6.4999949e-08 5.7948115e-09 6.0778614e-07 -4.185811e-07 -0.0065638039 0 5271500 -0.0065638044 -0.0065638044 6.2512152e-08 5.3526227e-09 5.9128781e-07 -4.0910398e-07 -0.0065638044 0 5271600 -0.006563805 -0.006563805 6.0075675e-08 4.9173512e-09 5.7523869e-07 -3.9992901e-07 -0.006563805 0 5271700 -0.0065638055 -0.0065638055 5.7690011e-08 4.4891208e-09 5.5962544e-07 -3.9104453e-07 -0.0065638055 0 5271800 -0.006563806 -0.006563806 5.5354578e-08 4.0679994e-09 5.4443513e-07 -3.8243939e-07 -0.006563806 0 5271900 -0.0065638065 -0.0065638065 5.3068787e-08 3.6540567e-09 5.2965523e-07 -3.7410293e-07 -0.0065638065 0 5272000 -0.0065638071 -0.0065638071 5.0831995e-08 3.2473342e-09 5.1527363e-07 -3.6602498e-07 -0.0065638071 0 5272100 -0.0065638076 -0.0065638076 4.8643537e-08 2.8478688e-09 5.0127856e-07 -3.5819582e-07 -0.0065638076 0 5272200 -0.0065638081 -0.0065638081 4.6502717e-08 2.4556521e-09 4.8765865e-07 -3.5060616e-07 -0.0065638081 0 5272300 -0.0065638085 -0.0065638085 4.4408836e-08 2.0707031e-09 4.744029e-07 -3.4324709e-07 -0.0065638085 0 5272400 -0.006563809 -0.006563809 4.2361162e-08 1.6930082e-09 4.615006e-07 -3.3611012e-07 -0.006563809 0 5272500 -0.0065638095 -0.0065638095 4.0358945e-08 1.3225329e-09 4.4894142e-07 -3.2918712e-07 -0.0065638095 0 5272600 -0.00656381 -0.00656381 3.8401434e-08 9.5925164e-10 4.3671534e-07 -3.2247028e-07 -0.00656381 0 5272700 -0.0065638104 -0.0065638104 3.6487865e-08 6.0311265e-10 4.2481264e-07 -3.1595216e-07 -0.0065638104 0 5272800 -0.0065638109 -0.0065638109 3.4617471e-08 2.5407997e-10 4.1322393e-07 -3.0962559e-07 -0.0065638109 0 5272900 -0.0065638114 -0.0065638114 3.2789469e-08 -8.7919151e-11 4.0194008e-07 -3.0348376e-07 -0.0065638114 0 5273000 -0.0065638118 -0.0065638118 3.1003079e-08 -4.2293786e-10 3.9095226e-07 -2.9752008e-07 -0.0065638118 0 5273100 -0.0065638123 -0.0065638123 2.9257526e-08 -7.510506e-10 3.8025192e-07 -2.917283e-07 -0.0065638123 0 5273200 -0.0065638127 -0.0065638127 2.7552021e-08 -1.072344e-09 3.6983076e-07 -2.8610236e-07 -0.0065638127 0 5273300 -0.0065638131 -0.0065638131 2.5885788e-08 -1.3868787e-09 3.5968073e-07 -2.8063649e-07 -0.0065638131 0 5273400 -0.0065638136 -0.0065638136 2.4258048e-08 -1.694761e-09 3.4979406e-07 -2.7532515e-07 -0.0065638136 0 5273500 -0.006563814 -0.006563814 2.2668032e-08 -1.9960626e-09 3.4016319e-07 -2.7016303e-07 -0.006563814 0 5273600 -0.0065638144 -0.0065638144 2.1114967e-08 -2.2908853e-09 3.307808e-07 -2.6514501e-07 -0.0065638144 0 5273700 -0.0065638148 -0.0065638148 1.9598093e-08 -2.5793176e-09 3.2163979e-07 -2.602662e-07 -0.0065638148 0 5273800 -0.0065638153 -0.0065638153 1.8116659e-08 -2.8614529e-09 3.127333e-07 -2.5552187e-07 -0.0065638153 0 5273900 -0.0065638157 -0.0065638157 1.6669903e-08 -3.137399e-09 3.0405464e-07 -2.5090753e-07 -0.0065638157 0 5274000 -0.0065638161 -0.0065638161 1.5257112e-08 -3.4072403e-09 2.9559738e-07 -2.464188e-07 -0.0065638161 0 5274100 -0.0065638165 -0.0065638165 1.387753e-08 -3.6710932e-09 2.8735523e-07 -2.4205154e-07 -0.0065638165 0 5274200 -0.0065638169 -0.0065638169 1.2530453e-08 -3.9290477e-09 2.7932212e-07 -2.3780172e-07 -0.0065638169 0 5274300 -0.0065638173 -0.0065638173 1.1215154e-08 -4.1812145e-09 2.7149216e-07 -2.3366549e-07 -0.0065638173 0 5274400 -0.0065638177 -0.0065638177 9.9309497e-09 -4.4276837e-09 2.6385966e-07 -2.2963912e-07 -0.0065638177 0 5274500 -0.0065638181 -0.0065638181 8.6771326e-09 -4.668574e-09 2.5641904e-07 -2.2571907e-07 -0.0065638181 0 5274600 -0.0065638185 -0.0065638185 7.4530395e-09 -4.903977e-09 2.4916497e-07 -2.2190188e-07 -0.0065638185 0 5274700 -0.0065638189 -0.0065638189 6.2579891e-09 -5.1339917e-09 2.4209222e-07 -2.1818426e-07 -0.0065638189 0 5274800 -0.0065638192 -0.0065638192 5.0913318e-09 -5.3587316e-09 2.3519575e-07 -2.1456303e-07 -0.0065638192 0 5274900 -0.0065638196 -0.0065638196 3.952418e-09 -5.5782928e-09 2.2847066e-07 -2.1103511e-07 -0.0065638196 0 5275000 -0.00656382 -0.00656382 2.8406095e-09 -5.7927738e-09 2.2191218e-07 -2.0759758e-07 -0.00656382 0 5275100 -0.0065638204 -0.0065638204 1.7552982e-09 -6.0022715e-09 2.1551573e-07 -2.0424756e-07 -0.0065638204 0 5275200 -0.0065638208 -0.0065638208 6.9585721e-10 -6.2068987e-09 2.0927683e-07 -2.0098236e-07 -0.0065638208 0 5275300 -0.0065638211 -0.0065638211 -3.383048e-10 -6.4067425e-09 2.0319113e-07 -1.977993e-07 -0.0065638211 0 5275400 -0.0065638215 -0.0065638215 -1.3477835e-09 -6.6019091e-09 1.9725443e-07 -1.9469587e-07 -0.0065638215 0 5275500 -0.0065638219 -0.0065638219 -2.3331399e-09 -6.7924802e-09 1.9146266e-07 -1.916696e-07 -0.0065638219 0 5275600 -0.0065638222 -0.0065638222 -3.2949481e-09 -6.9785668e-09 1.8581184e-07 -1.8871812e-07 -0.0065638222 0 5275700 -0.0065638226 -0.0065638226 -4.233762e-09 -7.1602469e-09 1.8029814e-07 -1.8583918e-07 -0.0065638226 0 5275800 -0.0065638229 -0.0065638229 -5.1501171e-09 -7.3376282e-09 1.7491783e-07 -1.8303055e-07 -0.0065638229 0 5275900 -0.0065638233 -0.0065638233 -6.0445491e-09 -7.5107975e-09 1.6966729e-07 -1.8029014e-07 -0.0065638233 0 5276000 -0.0065638237 -0.0065638237 -6.9175751e-09 -7.6798375e-09 1.64543e-07 -1.7761589e-07 -0.0065638237 0 5276060 -0.0065638239 -0.0065638239 -7.4313223e-09 -7.7793189e-09 1.6152761e-07 -1.7604226e-07 -0.0065638239 0 Loop time of 46.5237 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656373200194 -0.00656382387125 -0.00656382387478 Force two-norm initial, final = 2.57692e-05 1.88127e-06 Force max component initial, final = 2.32069e-05 3.71829e-07 Final line search alpha, max atom move = 1 3.71829e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.554 | 41.554 | 41.554 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.147 | 1.147 | 1.147 | 0.0 | 2.47 Output | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.05 Modify | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.07 Other | | 3.767 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5276060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5276060 -0.006560907 -0.006560907 0.003837701 -0.0034277578 0.0025199467 0.012420914 -0.006560907 0 5276100 -0.0065609168 -0.0065609168 1.3058316e-05 -0.00047127519 0.00010157912 0.00040887101 -0.0065609168 0 5276200 -0.0065609226 -0.0065609226 3.981481e-07 7.4739826e-07 4.2396483e-06 -3.7926023e-06 -0.0065609226 0 5276300 -0.006560928 -0.006560928 4.0264279e-07 1.5921196e-06 3.4443679e-06 -3.8285592e-06 -0.006560928 0 5276400 -0.0065609332 -0.0065609332 4.0685256e-07 1.5523827e-06 3.3461979e-06 -3.6780229e-06 -0.0065609332 0 5276500 -0.0065609381 -0.0065609381 4.099736e-07 1.511556e-06 3.2531293e-06 -3.5347645e-06 -0.0065609381 0 5276600 -0.0065609428 -0.0065609428 4.1210226e-07 1.4718388e-06 3.1629479e-06 -3.3984799e-06 -0.0065609428 0 5276700 -0.0065609472 -0.0065609472 4.1332898e-07 1.4332106e-06 3.0755536e-06 -3.2687773e-06 -0.0065609472 0 5276800 -0.0065609514 -0.0065609514 4.1373721e-07 1.395645e-06 2.9908557e-06 -3.1452891e-06 -0.0065609514 0 5276900 -0.0065609554 -0.0065609554 4.1340396e-07 1.3591158e-06 2.9087663e-06 -3.0276703e-06 -0.0065609554 0 5277000 -0.0065609592 -0.0065609592 4.1240027e-07 1.3235972e-06 2.8292005e-06 -2.9155969e-06 -0.0065609592 0 5277100 -0.0065609628 -0.0065609628 4.107916e-07 1.2890636e-06 2.752076e-06 -2.8087648e-06 -0.0065609628 0 5277200 -0.0065609662 -0.0065609662 4.086383e-07 1.2554897e-06 2.6773136e-06 -2.7068884e-06 -0.0065609662 0 5277300 -0.0065609695 -0.0065609695 4.0599597e-07 1.2228508e-06 2.6048363e-06 -2.6096991e-06 -0.0065609695 0 5277400 -0.0065609726 -0.0065609726 4.029158e-07 1.1911222e-06 2.5345699e-06 -2.5169447e-06 -0.0065609726 0 5277500 -0.0065609756 -0.0065609756 3.994449e-07 1.16028e-06 2.4664426e-06 -2.428388e-06 -0.0065609756 0 5277600 -0.0065609785 -0.0065609785 3.9562659e-07 1.1303006e-06 2.4003851e-06 -2.3438059e-06 -0.0065609785 0 5277700 -0.0065609812 -0.0065609812 3.9150074e-07 1.1011606e-06 2.3363301e-06 -2.2629885e-06 -0.0065609812 0 5277800 -0.0065609838 -0.0065609838 3.8710393e-07 1.0728374e-06 2.2742129e-06 -2.1857385e-06 -0.0065609838 0 5277900 -0.0065609863 -0.0065609863 3.824698e-07 1.0453087e-06 2.2139706e-06 -2.1118699e-06 -0.0065609863 0 5278000 -0.0065609886 -0.0065609886 3.7762918e-07 1.0185526e-06 2.1555427e-06 -2.0412078e-06 -0.0065609886 0 5278100 -0.0065609909 -0.0065609909 3.7261036e-07 9.925478e-07 2.0988705e-06 -1.9735873e-06 -0.0065609909 0 5278200 -0.0065609931 -0.0065609931 3.6743924e-07 9.6727332e-07 2.0438974e-06 -1.908853e-06 -0.0065609931 0 5278300 -0.0065609952 -0.0065609952 3.6213955e-07 9.4270877e-07 1.9905686e-06 -1.8468587e-06 -0.0065609952 0 5278400 -0.0065609971 -0.0065609971 3.5673298e-07 9.188342e-07 1.9388311e-06 -1.7874663e-06 -0.0065609971 0 5278500 -0.0065609991 -0.0065609991 3.5123934e-07 8.9563011e-07 1.8886336e-06 -1.7305457e-06 -0.0065609991 0 5278600 -0.0065610009 -0.0065610009 3.4567673e-07 8.730775e-07 1.8399269e-06 -1.6759742e-06 -0.0065610009 0 5278700 -0.0065610027 -0.0065610027 3.4006162e-07 8.511578e-07 1.7926629e-06 -1.6236358e-06 -0.0065610027 0 5278800 -0.0065610043 -0.0065610043 3.3440903e-07 8.2985294e-07 1.7467954e-06 -1.5734212e-06 -0.0065610043 0 5278900 -0.006561006 -0.006561006 3.287326e-07 8.0914528e-07 1.7022798e-06 -1.5252272e-06 -0.006561006 0 5279000 -0.0065610075 -0.0065610075 3.230447e-07 7.8901762e-07 1.6590727e-06 -1.4789562e-06 -0.0065610075 0 5279100 -0.006561009 -0.006561009 3.1735656e-07 7.6945325e-07 1.6171325e-06 -1.434516e-06 -0.006561009 0 5279200 -0.0065610105 -0.0065610105 3.1167831e-07 7.5043588e-07 1.5764187e-06 -1.3918196e-06 -0.0065610105 0 5279300 -0.0065610119 -0.0065610119 3.0601913e-07 7.3194962e-07 1.5368922e-06 -1.3507844e-06 -0.0065610119 0 5279400 -0.0065610132 -0.0065610132 3.0038725e-07 7.1397906e-07 1.4985154e-06 -1.3113327e-06 -0.0065610132 0 5279500 -0.0065610145 -0.0065610145 2.9479007e-07 6.9650918e-07 1.4612517e-06 -1.2733906e-06 -0.0065610145 0 5279600 -0.0065610158 -0.0065610158 2.8923423e-07 6.7952536e-07 1.4250658e-06 -1.2368885e-06 -0.0065610158 0 5279700 -0.006561017 -0.006561017 2.8372564e-07 6.6301341e-07 1.3899237e-06 -1.2017602e-06 -0.006561017 0 5279800 -0.0065610181 -0.0065610181 2.7826956e-07 6.4695951e-07 1.3557923e-06 -1.1679431e-06 -0.0065610181 0 5279900 -0.0065610193 -0.0065610193 2.7287065e-07 6.3135025e-07 1.3226397e-06 -1.135378e-06 -0.0065610193 0 5280000 -0.0065610204 -0.0065610204 2.6753302e-07 6.1617257e-07 1.2904352e-06 -1.1040087e-06 -0.0065610204 0 5280100 -0.0065610214 -0.0065610214 2.6226026e-07 6.0141382e-07 1.2591489e-06 -1.0737819e-06 -0.0065610214 0 5280200 -0.0065610224 -0.0065610224 2.5705551e-07 5.8706168e-07 1.228752e-06 -1.0446471e-06 -0.0065610224 0 5280300 -0.0065610234 -0.0065610234 2.5192147e-07 5.7310418e-07 1.1992166e-06 -1.0165564e-06 -0.0065610234 0 5280400 -0.0065610244 -0.0065610244 2.4686043e-07 5.5952972e-07 1.1705158e-06 -9.8946419e-07 -0.0065610244 0 5280500 -0.0065610253 -0.0065610253 2.4187438e-07 5.4632703e-07 1.1426235e-06 -9.6332737e-07 -0.0065610253 0 5280600 -0.0065610262 -0.0065610262 2.369649e-07 5.3348515e-07 1.1155145e-06 -9.3810493e-07 -0.0065610262 0 5280700 -0.0065610271 -0.0065610271 2.3213335e-07 5.2099346e-07 1.0891644e-06 -9.1375787e-07 -0.0065610271 0 5280800 -0.0065610279 -0.0065610279 2.2738075e-07 5.0884164e-07 1.0635498e-06 -8.9024918e-07 -0.0065610279 0 5280900 -0.0065610288 -0.0065610288 2.2270792e-07 4.9701969e-07 1.0386477e-06 -8.6754365e-07 -0.0065610288 0 5281000 -0.0065610296 -0.0065610296 2.1811543e-07 4.8551787e-07 1.0144362e-06 -8.456078e-07 -0.0065610296 0 5281100 -0.0065610303 -0.0065610303 2.1360364e-07 4.7432678e-07 9.9089392e-07 -8.2440977e-07 -0.0065610303 0 5281200 -0.0065610311 -0.0065610311 2.0917274e-07 4.6343726e-07 9.6800024e-07 -8.0391927e-07 -0.0065610311 0 5281300 -0.0065610318 -0.0065610318 2.0482274e-07 4.5284044e-07 9.4573523e-07 -7.8410744e-07 -0.0065610318 0 5281400 -0.0065610325 -0.0065610325 2.0055348e-07 4.4252771e-07 9.2407958e-07 -7.6494683e-07 -0.0065610325 0 5281500 -0.0065610332 -0.0065610332 1.9636471e-07 4.3249072e-07 9.0301465e-07 -7.4641124e-07 -0.0065610332 0 5281600 -0.0065610339 -0.0065610339 1.92256e-07 4.2272137e-07 8.8252238e-07 -7.2847574e-07 -0.0065610339 0 5281700 -0.0065610346 -0.0065610346 1.8822684e-07 4.132118e-07 8.6258531e-07 -7.1111657e-07 -0.0065610346 0 5281800 -0.0065610352 -0.0065610352 1.8427662e-07 4.039544e-07 8.4318653e-07 -6.9431107e-07 -0.0065610352 0 5281900 -0.0065610359 -0.0065610359 1.8040464e-07 3.9494179e-07 8.2430972e-07 -6.7803758e-07 -0.0065610359 0 5282000 -0.0065610365 -0.0065610365 1.766101e-07 3.8616678e-07 8.0593904e-07 -6.6227552e-07 -0.0065610365 0 5282100 -0.0065610371 -0.0065610371 1.7289215e-07 3.7762243e-07 7.8805921e-07 -6.470052e-07 -0.0065610371 0 5282200 -0.0065610377 -0.0065610377 1.6924987e-07 3.6930201e-07 7.706554e-07 -6.322078e-07 -0.0065610377 0 5282300 -0.0065610382 -0.0065610382 1.656823e-07 3.6119897e-07 7.5371331e-07 -6.1786537e-07 -0.0065610382 0 5282400 -0.0065610388 -0.0065610388 1.6218842e-07 3.53307e-07 7.3721904e-07 -6.0396078e-07 -0.0065610388 0 5282500 -0.0065610393 -0.0065610393 1.5876717e-07 3.4561994e-07 7.2115922e-07 -5.9047763e-07 -0.0065610393 0 5282600 -0.0065610399 -0.0065610399 1.5541746e-07 3.3813183e-07 7.0552082e-07 -5.7740026e-07 -0.0065610399 0 5282700 -0.0065610404 -0.0065610404 1.5213818e-07 3.308369e-07 6.902913e-07 -5.6471368e-07 -0.0065610404 0 5282800 -0.0065610409 -0.0065610409 1.4892815e-07 3.2372955e-07 6.7545848e-07 -5.5240357e-07 -0.0065610409 0 5282900 -0.0065610414 -0.0065610414 1.4578624e-07 3.1680436e-07 6.6101059e-07 -5.4045622e-07 -0.0065610414 0 5283000 -0.0065610419 -0.0065610419 1.4271127e-07 3.1005607e-07 6.4693625e-07 -5.2885849e-07 -0.0065610419 0 5283100 -0.0065610424 -0.0065610424 1.3970203e-07 3.0347955e-07 6.332244e-07 -5.1759785e-07 -0.0065610424 0 5283200 -0.0065610429 -0.0065610429 1.3675735e-07 2.9706989e-07 6.1986438e-07 -5.0666224e-07 -0.0065610429 0 5283300 -0.0065610433 -0.0065610433 1.3387599e-07 2.9082227e-07 6.0684584e-07 -4.9604014e-07 -0.0065610433 0 5283400 -0.0065610438 -0.0065610438 1.3105676e-07 2.8473203e-07 5.9415877e-07 -4.8572051e-07 -0.0065610438 0 5283500 -0.0065610442 -0.0065610442 1.2829846e-07 2.7879469e-07 5.8179348e-07 -4.7569277e-07 -0.0065610442 0 5283600 -0.0065610447 -0.0065610447 1.2559989e-07 2.7300586e-07 5.6974058e-07 -4.6594677e-07 -0.0065610447 0 5283700 -0.0065610451 -0.0065610451 1.2295984e-07 2.6736132e-07 5.5799098e-07 -4.5647278e-07 -0.0065610451 0 5283800 -0.0065610455 -0.0065610455 1.2037712e-07 2.6185693e-07 5.4653589e-07 -4.4726146e-07 -0.0065610455 0 5283900 -0.0065610459 -0.0065610459 1.1785056e-07 2.5648873e-07 5.3536676e-07 -4.3830383e-07 -0.0065610459 0 5284000 -0.0065610463 -0.0065610463 1.1537896e-07 2.5125286e-07 5.2447536e-07 -4.2959133e-07 -0.0065610463 0 5284100 -0.0065610467 -0.0065610467 1.1296119e-07 2.4614555e-07 5.1385369e-07 -4.2111568e-07 -0.0065610467 0 5284200 -0.0065610471 -0.0065610471 1.1059608e-07 2.4116319e-07 5.03494e-07 -4.1286895e-07 -0.0065610471 0 5284300 -0.0065610475 -0.0065610475 1.082825e-07 2.3630225e-07 4.9338878e-07 -4.0484354e-07 -0.0065610475 0 5284400 -0.0065610479 -0.0065610479 1.0601932e-07 2.3155932e-07 4.8353077e-07 -3.9703212e-07 -0.0065610479 0 5284500 -0.0065610483 -0.0065610483 1.0380545e-07 2.2693108e-07 4.7391294e-07 -3.8942766e-07 -0.0065610483 0 5284600 -0.0065610486 -0.0065610486 1.0163979e-07 2.2241432e-07 4.6452845e-07 -3.820234e-07 -0.0065610486 0 5284700 -0.006561049 -0.006561049 9.9521257e-08 2.1800593e-07 4.553707e-07 -3.7481286e-07 -0.006561049 0 5284800 -0.0065610493 -0.0065610493 9.7448809e-08 2.137029e-07 4.4643329e-07 -3.6778976e-07 -0.0065610493 0 5284900 -0.0065610497 -0.0065610497 9.54214e-08 2.095023e-07 4.3770999e-07 -3.6094809e-07 -0.0065610497 0 5285000 -0.00656105 -0.00656105 9.3437992e-08 2.0540126e-07 4.2919481e-07 -3.5428209e-07 -0.00656105 0 5285100 -0.0065610504 -0.0065610504 9.1497604e-08 2.0139705e-07 4.2088192e-07 -3.4778617e-07 -0.0065610504 0 5285200 -0.0065610507 -0.0065610507 8.9599241e-08 1.97487e-07 4.1276568e-07 -3.4145495e-07 -0.0065610507 0 5285300 -0.006561051 -0.006561051 8.7741927e-08 1.936685e-07 4.0484058e-07 -3.352833e-07 -0.006561051 0 5285400 -0.0065610514 -0.0065610514 8.5924725e-08 1.8993907e-07 3.9710134e-07 -3.2926624e-07 -0.0065610514 0 5285500 -0.0065610517 -0.0065610517 8.4146702e-08 1.8629624e-07 3.8954282e-07 -3.2339896e-07 -0.0065610517 0 5285600 -0.006561052 -0.006561052 8.2406933e-08 1.8273766e-07 3.8216001e-07 -3.1767687e-07 -0.006561052 0 5285700 -0.0065610523 -0.0065610523 8.0704536e-08 1.7926102e-07 3.7494809e-07 -3.120955e-07 -0.0065610523 0 5285800 -0.0065610526 -0.0065610526 7.9038639e-08 1.7586411e-07 3.6790238e-07 -3.0665057e-07 -0.0065610526 0 5285900 -0.0065610529 -0.0065610529 7.7408371e-08 1.7254477e-07 3.6101831e-07 -3.0133796e-07 -0.0065610529 0 5286000 -0.0065610532 -0.0065610532 7.5812908e-08 1.6930089e-07 3.5429149e-07 -2.9615366e-07 -0.0065610532 0 5286060 -0.0065610534 -0.0065610534 7.487198e-08 1.6738993e-07 3.5032909e-07 -2.9310308e-07 -0.0065610534 0 Loop time of 46.6738 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656090697081 -0.00656105338107 -0.00656105338401 Force two-norm initial, final = 3.55378e-05 1.71418e-06 Force max component initial, final = 3.27964e-05 2.816e-07 Final line search alpha, max atom move = 1 2.816e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.26 | 42.26 | 42.26 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.145 | 1.145 | 1.145 | 0.0 | 2.45 Output | 0.019753 | 0.019753 | 0.019753 | 0.0 | 0.04 Modify | 0.031493 | 0.031493 | 0.031493 | 0.0 | 0.07 Other | | 3.217 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5286060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5286060 -0.0065588219 -0.0065588219 0.0030226004 0.0005168402 -0.0010830839 0.0096340449 -0.0065588219 0 5286100 -0.0065588274 -0.0065588274 1.0457521e-05 -6.895311e-05 -0.00021079221 0.00031111788 -0.0065588274 0 5286200 -0.0065588315 -0.0065588315 5.5235275e-07 1.6519788e-06 3.2203496e-06 -3.2152701e-06 -0.0065588315 0 5286300 -0.0065588354 -0.0065588354 5.477172e-07 1.4912499e-06 3.3820342e-06 -3.2301325e-06 -0.0065588354 0 5286400 -0.0065588391 -0.0065588391 5.4280998e-07 1.4518814e-06 3.2904204e-06 -3.1138719e-06 -0.0065588391 0 5286500 -0.0065588426 -0.0065588426 5.3744802e-07 1.4141132e-06 3.2011628e-06 -3.002932e-06 -0.0065588426 0 5286600 -0.0065588459 -0.0065588459 5.3168586e-07 1.377431e-06 3.114703e-06 -2.8970764e-06 -0.0065588459 0 5286700 -0.0065588491 -0.0065588491 5.2557351e-07 1.3418033e-06 3.030948e-06 -2.7960307e-06 -0.0065588491 0 5286800 -0.0065588521 -0.0065588521 5.1915675e-07 1.3072006e-06 2.9498067e-06 -2.699537e-06 -0.0065588521 0 5286900 -0.006558855 -0.006558855 5.1247746e-07 1.2735941e-06 2.8711911e-06 -2.6073529e-06 -0.006558855 0 5287000 -0.0065588578 -0.0065588578 5.0557394e-07 1.2409556e-06 2.7950166e-06 -2.5192503e-06 -0.0065588578 0 5287100 -0.0065588604 -0.0065588604 4.9848122e-07 1.2092575e-06 2.7212011e-06 -2.435015e-06 -0.0065588604 0 5287200 -0.006558863 -0.006558863 4.9123119e-07 1.1784729e-06 2.6496657e-06 -2.354445e-06 -0.006558863 0 5287300 -0.0065588654 -0.0065588654 4.8385301e-07 1.1485754e-06 2.5803342e-06 -2.2773506e-06 -0.0065588654 0 5287400 -0.0065588677 -0.0065588677 4.7637315e-07 1.1195395e-06 2.5131329e-06 -2.2035529e-06 -0.0065588677 0 5287500 -0.0065588699 -0.0065588699 4.6881575e-07 1.0913399e-06 2.4479909e-06 -2.1328836e-06 -0.0065588699 0 5287600 -0.006558872 -0.006558872 4.612027e-07 1.0639524e-06 2.3848396e-06 -2.0651839e-06 -0.006558872 0 5287700 -0.0065588741 -0.0065588741 4.5355386e-07 1.0373532e-06 2.3236129e-06 -2.0003045e-06 -0.0065588741 0 5287800 -0.006558876 -0.006558876 4.4588722e-07 1.011519e-06 2.2642468e-06 -1.9381042e-06 -0.006558876 0 5287900 -0.0065588779 -0.0065588779 4.3821902e-07 9.864272e-07 2.2066799e-06 -1.8784501e-06 -0.0065588779 0 5288000 -0.0065588797 -0.0065588797 4.3056393e-07 9.6205595e-07 2.1508526e-06 -1.8212167e-06 -0.0065588797 0 5288100 -0.0065588814 -0.0065588814 4.2293513e-07 9.3838381e-07 2.0967074e-06 -1.7662858e-06 -0.0065588814 0 5288200 -0.0065588831 -0.0065588831 4.1534448e-07 9.1538998e-07 2.044189e-06 -1.7135455e-06 -0.0065588831 0 5288300 -0.0065588847 -0.0065588847 4.0780258e-07 8.9305424e-07 1.9932438e-06 -1.6628903e-06 -0.0065588847 0 5288400 -0.0065588862 -0.0065588862 4.0031889e-07 8.713569e-07 1.9438202e-06 -1.6142204e-06 -0.0065588862 0 5288500 -0.0065588877 -0.0065588877 3.9290182e-07 8.5027885e-07 1.8958683e-06 -1.5674417e-06 -0.0065588877 0 5288600 -0.0065588891 -0.0065588891 3.8555884e-07 8.2980153e-07 1.8493399e-06 -1.5224649e-06 -0.0065588891 0 5288700 -0.0065588905 -0.0065588905 3.7829653e-07 8.0990687e-07 1.8041885e-06 -1.4792058e-06 -0.0065588905 0 5288800 -0.0065588918 -0.0065588918 3.7112064e-07 7.9057736e-07 1.7603693e-06 -1.4375848e-06 -0.0065588918 0 5288900 -0.0065588931 -0.0065588931 3.6403622e-07 7.7179598e-07 1.7178389e-06 -1.3975263e-06 -0.0065588931 0 5289000 -0.0065588943 -0.0065588943 3.570476e-07 7.5354619e-07 1.6765555e-06 -1.3589589e-06 -0.0065588943 0 5289100 -0.0065588955 -0.0065588955 3.5015851e-07 7.3581194e-07 1.6364786e-06 -1.321815e-06 -0.0065588955 0 5289200 -0.0065588967 -0.0065588967 3.4337214e-07 7.1857768e-07 1.5975692e-06 -1.2860304e-06 -0.0065588967 0 5289300 -0.0065588978 -0.0065588978 3.3669111e-07 7.018283e-07 1.5597896e-06 -1.2515445e-06 -0.0065588978 0 5289400 -0.0065588989 -0.0065588989 3.3011761e-07 6.8554913e-07 1.5231033e-06 -1.2182997e-06 -0.0065588989 0 5289500 -0.0065588999 -0.0065588999 3.2365337e-07 6.6972596e-07 1.4874754e-06 -1.1862412e-06 -0.0065588999 0 5289600 -0.006558901 -0.006558901 3.1729975e-07 6.5434498e-07 1.4528716e-06 -1.1553174e-06 -0.006558901 0 5289700 -0.0065589019 -0.0065589019 3.1105776e-07 6.3939283e-07 1.4192594e-06 -1.1254789e-06 -0.0065589019 0 5289800 -0.0065589029 -0.0065589029 3.0492807e-07 6.2485652e-07 1.3866069e-06 -1.0966792e-06 -0.0065589029 0 5289900 -0.0065589038 -0.0065589038 2.9891108e-07 6.1072349e-07 1.3548836e-06 -1.0688738e-06 -0.0065589038 0 5290000 -0.0065589047 -0.0065589047 2.9300688e-07 5.9698151e-07 1.3240599e-06 -1.0420207e-06 -0.0065589047 0 5290100 -0.0065589056 -0.0065589056 2.8721538e-07 5.8361879e-07 1.2941072e-06 -1.0160798e-06 -0.0065589056 0 5290200 -0.0065589064 -0.0065589064 2.8153625e-07 5.7062383e-07 1.2649979e-06 -9.9101297e-07 -0.0065589064 0 5290300 -0.0065589073 -0.0065589073 2.7596895e-07 5.5798557e-07 1.2367053e-06 -9.6678406e-07 -0.0065589073 0 5290400 -0.0065589081 -0.0065589081 2.7051279e-07 5.4569318e-07 1.2092038e-06 -9.4335858e-07 -0.0065589081 0 5290500 -0.0065589089 -0.0065589089 2.6516694e-07 5.3373628e-07 1.1824683e-06 -9.2070376e-07 -0.0065589089 0 5290600 -0.0065589096 -0.0065589096 2.5993039e-07 5.2210472e-07 1.1564748e-06 -8.9878838e-07 -0.0065589096 0 5290700 -0.0065589104 -0.0065589104 2.5480205e-07 5.107887e-07 1.1312001e-06 -8.775827e-07 -0.0065589104 0 5290800 -0.0065589111 -0.0065589111 2.4978069e-07 4.9977873e-07 1.1066217e-06 -8.570584e-07 -0.0065589111 0 5290900 -0.0065589118 -0.0065589118 2.44865e-07 4.8906559e-07 1.0827179e-06 -8.3718848e-07 -0.0065589118 0 5291000 -0.0065589125 -0.0065589125 2.4005361e-07 4.786404e-07 1.0594676e-06 -8.1794718e-07 -0.0065589125 0 5291100 -0.0065589131 -0.0065589131 2.3534504e-07 4.6849449e-07 1.0368506e-06 -7.9931001e-07 -0.0065589131 0 5291200 -0.0065589138 -0.0065589138 2.3073777e-07 4.586195e-07 1.0148473e-06 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5292200 -0.0065589195 -0.0065589195 1.8987399e-07 3.7310517e-07 8.2468904e-07 -6.2817224e-07 -0.0065589195 0 5292300 -0.00655892 -0.00655892 1.8627078e-07 3.6572702e-07 8.0831287e-07 -6.1522755e-07 -0.00655892 0 5292400 -0.0065589205 -0.0065589205 1.8274849e-07 3.5853757e-07 7.9235996e-07 -6.0265206e-07 -0.0065589205 0 5292500 -0.006558921 -0.006558921 1.7930538e-07 3.5153128e-07 7.768176e-07 -5.9043273e-07 -0.006558921 0 5292600 -0.0065589215 -0.0065589215 1.7593977e-07 3.4470278e-07 7.6167355e-07 -5.7855702e-07 -0.0065589215 0 5292700 -0.0065589219 -0.0065589219 1.7264995e-07 3.3804689e-07 7.4691591e-07 -5.6701294e-07 -0.0065589219 0 5292800 -0.0065589224 -0.0065589224 1.6943426e-07 3.3155854e-07 7.3253321e-07 -5.5578897e-07 -0.0065589224 0 5292900 -0.0065589228 -0.0065589228 1.6629103e-07 3.2523287e-07 7.1851431e-07 -5.4487408e-07 -0.0065589228 0 5293000 -0.0065589233 -0.0065589233 1.6321864e-07 3.1906516e-07 7.0484846e-07 -5.3425769e-07 -0.0065589233 0 5293100 -0.0065589237 -0.0065589237 1.6021549e-07 3.1305082e-07 6.9152527e-07 -5.2392962e-07 -0.0065589237 0 5293200 -0.0065589241 -0.0065589241 1.5727996e-07 3.0718541e-07 6.7853462e-07 -5.1388015e-07 -0.0065589241 0 5293300 -0.0065589246 -0.0065589246 1.5441051e-07 3.0146464e-07 6.6586679e-07 -5.040999e-07 -0.0065589246 0 5293400 -0.006558925 -0.006558925 1.5160559e-07 2.9588432e-07 6.5351234e-07 -4.945799e-07 -0.006558925 0 5293500 -0.0065589254 -0.0065589254 1.488637e-07 2.9044046e-07 6.4146212e-07 -4.8531149e-07 -0.0065589254 0 5293600 -0.0065589258 -0.0065589258 1.4618334e-07 2.8512912e-07 6.2970731e-07 -4.762864e-07 -0.0065589258 0 5293700 -0.0065589261 -0.0065589261 1.4356307e-07 2.7994651e-07 6.1823933e-07 -4.6749664e-07 -0.0065589261 0 5293800 -0.0065589265 -0.0065589265 1.4100143e-07 2.7488896e-07 6.0704989e-07 -4.5893456e-07 -0.0065589265 0 5293900 -0.0065589269 -0.0065589269 1.3849704e-07 2.6995292e-07 5.9613097e-07 -4.5059277e-07 -0.0065589269 0 5294000 -0.0065589273 -0.0065589273 1.360485e-07 2.6513494e-07 5.8547479e-07 -4.4246422e-07 -0.0065589273 0 5294100 -0.0065589276 -0.0065589276 1.3365448e-07 2.6043167e-07 5.7507383e-07 -4.3454206e-07 -0.0065589276 0 5294200 -0.006558928 -0.006558928 1.3131365e-07 2.5583988e-07 5.6492081e-07 -4.2681974e-07 -0.006558928 0 5294300 -0.0065589283 -0.0065589283 1.290247e-07 2.5135642e-07 5.5500863e-07 -4.1929096e-07 -0.0065589283 0 5294400 -0.0065589287 -0.0065589287 1.2678639e-07 2.4697826e-07 5.4533051e-07 -4.1194962e-07 -0.0065589287 0 5294500 -0.006558929 -0.006558929 1.2459747e-07 2.4270246e-07 5.358798e-07 -4.0478986e-07 -0.006558929 0 5294600 -0.0065589293 -0.0065589293 1.2245671e-07 2.3852613e-07 5.2665008e-07 -3.9780607e-07 -0.0065589293 0 5294700 -0.0065589297 -0.0065589297 1.2036296e-07 2.3444654e-07 5.1763515e-07 -3.9099281e-07 -0.0065589297 0 5294800 -0.00655893 -0.00655893 1.1831503e-07 2.3046095e-07 5.0882897e-07 -3.8434485e-07 -0.00655893 0 5294900 -0.0065589303 -0.0065589303 1.1631181e-07 2.2656682e-07 5.0022574e-07 -3.7785713e-07 -0.0065589303 0 5295000 -0.0065589306 -0.0065589306 1.1435218e-07 2.2276157e-07 4.9181977e-07 -3.7152481e-07 -0.0065589306 0 5295100 -0.0065589309 -0.0065589309 1.1243507e-07 2.1904279e-07 4.8360561e-07 -3.6534319e-07 -0.0065589309 0 5295200 -0.0065589312 -0.0065589312 1.1055942e-07 2.1540809e-07 4.7557794e-07 -3.5930777e-07 -0.0065589312 0 5295300 -0.0065589315 -0.0065589315 1.0872422e-07 2.1185516e-07 4.6773163e-07 -3.5341414e-07 -0.0065589315 0 5295400 -0.0065589318 -0.0065589318 1.0692843e-07 2.083818e-07 4.6006167e-07 -3.4765817e-07 -0.0065589318 0 5295500 -0.0065589321 -0.0065589321 1.051711e-07 2.0498581e-07 4.5256324e-07 -3.4203575e-07 -0.0065589321 0 5295600 -0.0065589324 -0.0065589324 1.0345127e-07 2.0166511e-07 4.4523167e-07 -3.3654296e-07 -0.0065589324 0 5295700 -0.0065589327 -0.0065589327 1.0176801e-07 1.9841767e-07 4.380624e-07 -3.3117603e-07 -0.0065589327 0 5295800 -0.006558933 -0.006558933 1.0012041e-07 1.952415e-07 4.3105104e-07 -3.2593132e-07 -0.006558933 0 5295900 -0.0065589332 -0.0065589332 9.8507572e-08 1.921347e-07 4.2419331e-07 -3.2080529e-07 -0.0065589332 0 5296000 -0.0065589335 -0.0065589335 9.6928641e-08 1.890954e-07 4.1748507e-07 -3.1579455e-07 -0.0065589335 0 5296060 -0.0065589337 -0.0065589337 9.5997214e-08 1.8730348e-07 4.1353022e-07 -3.1284206e-07 -0.0065589337 0 Loop time of 46.0838 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655882187912 -0.00655893365766 -0.00655893366032 Force two-norm initial, final = 2.64685e-05 1.62914e-06 Force max component initial, final = 2.54441e-05 3.32975e-07 Final line search alpha, max atom move = 1 3.32975e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.388 | 41.388 | 41.388 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0925 | 1.0925 | 1.0925 | 0.0 | 2.37 Output | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 0.01 Modify | 0.03163 | 0.03163 | 0.03163 | 0.0 | 0.07 Other | | 3.569 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5296060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5296060 -0.0065552014 -0.0065552014 0.0050131899 -0.0035401983 0.0022872775 0.01629249 -0.0065552014 0 5296100 -0.0065552173 -0.0065552173 1.7624741e-05 -0.00051480868 4.1759511e-05 0.00052592339 -0.0065552173 0 5296200 -0.0065552268 -0.0065552268 7.9605656e-07 3.5826783e-06 5.5402721e-06 -6.7347806e-06 -0.0065552268 0 5296300 -0.0065552357 -0.0065552357 7.9939981e-07 4.3399331e-06 4.7495128e-06 -6.6912465e-06 -0.0065552357 0 5296400 -0.0065552442 -0.0065552442 8.0196022e-07 4.220076e-06 4.6138561e-06 -6.4280514e-06 -0.0065552442 0 5296500 -0.0065552523 -0.0065552523 8.0287031e-07 4.1019983e-06 4.4846043e-06 -6.1779917e-06 -0.0065552523 0 5296600 -0.0065552599 -0.0065552599 8.0229209e-07 3.9877255e-06 4.3595558e-06 -5.940405e-06 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7.3349808e-07 8.0522182e-07 -8.2267534e-07 -0.0065554345 0 5304100 -0.0065554352 -0.0065554352 2.3473976e-07 7.2078646e-07 7.9132563e-07 -8.0789282e-07 -0.0065554352 0 5304200 -0.0065554359 -0.0065554359 2.3088721e-07 7.0838821e-07 7.777711e-07 -7.9349767e-07 -0.0065554359 0 5304300 -0.0065554366 -0.0065554366 2.2712171e-07 6.9629405e-07 7.6454813e-07 -7.7947705e-07 -0.0065554366 0 5304400 -0.0065554373 -0.0065554373 2.2344117e-07 6.8449507e-07 7.5164699e-07 -7.6581856e-07 -0.0065554373 0 5304500 -0.006555438 -0.006555438 2.1984352e-07 6.7298261e-07 7.3905827e-07 -7.5251033e-07 -0.006555438 0 5304600 -0.0065554386 -0.0065554386 2.1632674e-07 6.617483e-07 7.2677285e-07 -7.3954093e-07 -0.0065554386 0 5304700 -0.0065554393 -0.0065554393 2.1288884e-07 6.5078403e-07 7.1478189e-07 -7.2689939e-07 -0.0065554393 0 5304800 -0.0065554399 -0.0065554399 2.095279e-07 6.4008197e-07 7.0307688e-07 -7.1457515e-07 -0.0065554399 0 5304900 -0.0065554405 -0.0065554405 2.06242e-07 6.2963453e-07 6.9164953e-07 -7.0255806e-07 -0.0065554405 0 5305000 -0.0065554411 -0.0065554411 2.0302929e-07 6.1943437e-07 6.8049186e-07 -6.9083835e-07 -0.0065554411 0 5305100 -0.0065554417 -0.0065554417 1.9988796e-07 6.0947439e-07 6.6959613e-07 -6.7940665e-07 -0.0065554417 0 5305200 -0.0065554423 -0.0065554423 1.9681622e-07 5.997477e-07 6.5895484e-07 -6.6825388e-07 -0.0065554423 0 5305300 -0.0065554429 -0.0065554429 1.9381234e-07 5.9024763e-07 6.4856074e-07 -6.5737135e-07 -0.0065554429 0 5305400 -0.0065554435 -0.0065554435 1.9087461e-07 5.8096774e-07 6.3840679e-07 -6.4675071e-07 -0.0065554435 0 5305500 -0.006555444 -0.006555444 1.8800139e-07 5.7190178e-07 6.2848621e-07 -6.3638383e-07 -0.006555444 0 5305600 -0.0065554446 -0.0065554446 1.8519105e-07 5.6304373e-07 6.187924e-07 -6.2626297e-07 -0.0065554446 0 5305700 -0.0065554451 -0.0065554451 1.8244203e-07 5.543877e-07 6.0931901e-07 -6.1638061e-07 -0.0065554451 0 5305800 -0.0065554457 -0.0065554457 1.7975276e-07 5.4592802e-07 6.0005982e-07 -6.0672957e-07 -0.0065554457 0 5305900 -0.0065554462 -0.0065554462 1.7712175e-07 5.3765922e-07 5.9100889e-07 -5.9730285e-07 -0.0065554462 0 5306000 -0.0065554467 -0.0065554467 1.7454753e-07 5.2957597e-07 5.8216039e-07 -5.8809377e-07 -0.0065554467 0 5306060 -0.006555447 -0.006555447 1.7302966e-07 5.2481293e-07 5.7694612e-07 -5.8267007e-07 -0.006555447 0 Loop time of 43.8753 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655520141269 -0.00655544702119 -0.00655544702632 Force two-norm initial, final = 4.5578e-05 2.26481e-06 Force max component initial, final = 4.30381e-05 5.62038e-07 Final line search alpha, max atom move = 1 5.62038e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.246 | 39.246 | 39.246 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97237 | 0.97237 | 0.97237 | 0.0 | 2.22 Output | 0.080915 | 0.080915 | 0.080915 | 0.0 | 0.18 Modify | 0.010793 | 0.010793 | 0.010793 | 0.0 | 0.02 Other | | 3.565 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5306060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5306060 -0.0065521122 -0.0065521122 0.0044906198 -0.0037706552 0.0020458624 0.015196652 -0.0065521122 0 5306100 -0.006552127 -0.006552127 1.6319041e-05 -0.00049435462 5.1697862e-05 0.00049161388 -0.006552127 0 5306200 -0.006552137 -0.006552137 1.0610315e-06 5.6898406e-06 5.1496523e-06 -7.6563985e-06 -0.006552137 0 5306300 -0.0065521465 -0.0065521465 1.0569038e-06 6.3557825e-06 4.3740863e-06 -7.5591573e-06 -0.0065521465 0 5306400 -0.0065521555 -0.0065521555 1.05205e-06 6.1755116e-06 4.2494983e-06 -7.26886e-06 -0.0065521555 0 5306500 -0.0065521641 -0.0065521641 1.0457585e-06 5.9993412e-06 4.1309408e-06 -6.9930065e-06 -0.0065521641 0 5306600 -0.0065521722 -0.0065521722 1.0381893e-06 5.8291459e-06 4.0162503e-06 -6.7308282e-06 -0.0065521722 0 5306700 -0.0065521799 -0.0065521799 1.0294895e-06 5.6647091e-06 3.9052887e-06 -6.4815295e-06 -0.0065521799 0 5306800 -0.0065521873 -0.0065521873 1.0197932e-06 5.5058176e-06 3.797928e-06 -6.244366e-06 -0.0065521873 0 5306900 -0.0065521943 -0.0065521943 1.0092231e-06 5.3522665e-06 3.6940445e-06 -6.0186416e-06 -0.0065521943 0 5307000 -0.006552201 -0.006552201 9.9789117e-07 5.203859e-06 3.593519e-06 -5.8037045e-06 -0.006552201 0 5307100 -0.0065522074 -0.0065522074 9.8589923e-07 5.0604062e-06 3.4962362e-06 -5.5989447e-06 -0.0065522074 0 5307200 -0.0065522134 -0.0065522134 9.7334021e-07 4.9217266e-06 3.4020847e-06 -5.4037906e-06 -0.0065522134 0 5307300 -0.0065522193 -0.0065522193 9.6029865e-07 4.7876456e-06 3.3109571e-06 -5.2177068e-06 -0.0065522193 0 5307400 -0.0065522248 -0.0065522248 9.4685141e-07 4.6579956e-06 3.2227498e-06 -5.0401912e-06 -0.0065522248 0 5307500 -0.0065522301 -0.0065522301 9.3306831e-07 4.5326157e-06 3.1373625e-06 -4.8707733e-06 -0.0065522301 0 5307600 -0.0065522352 -0.0065522352 9.1901271e-07 4.411351e-06 3.0546987e-06 -4.7090115e-06 -0.0065522352 0 5307700 -0.0065522401 -0.0065522401 9.04742e-07 4.2940526e-06 2.974665e-06 -4.5544915e-06 -0.0065522401 0 5307800 -0.0065522448 -0.0065522448 8.9030816e-07 4.1805775e-06 2.8971713e-06 -4.4068244e-06 -0.0065522448 0 5307900 -0.0065522493 -0.0065522493 8.757581e-07 4.0707882e-06 2.8221309e-06 -4.2656448e-06 -0.0065522493 0 5308000 -0.0065522536 -0.0065522536 8.6113422e-07 3.9645525e-06 2.7494597e-06 -4.1306096e-06 -0.0065522536 0 5308100 -0.0065522577 -0.0065522577 8.4647465e-07 3.8617432e-06 2.679077e-06 -4.0013962e-06 -0.0065522577 0 5308124 -0.0065522586 -0.0065522586 8.4310157e-07 3.8385687e-06 2.6632044e-06 -3.9724684e-06 -0.0065522586 0 Loop time of 9.07331 on 1 procs for 2064 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655211223236 -0.00655225862612 -0.00655225862612 Force two-norm initial, final = 4.29877e-05 6.33827e-06 Force max component initial, final = 4.01567e-05 2.03184e-06 Final line search alpha, max atom move = 0.5 1.01592e-06 Iterations, force evaluations = 2064 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.835 | 7.835 | 7.835 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33147 | 0.33147 | 0.33147 | 0.0 | 3.65 Output | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Modify | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.02 Other | | 0.9039 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5308124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5308124 -0.0065487078 -0.0065487078 0.0048494631 -0.0030160593 0.0021296914 0.015434757 -0.0065487078 0 5308200 -0.0065487345 -0.0065487345 1.34773e-06 -3.0325405e-05 2.0312222e-05 1.4056374e-05 -0.0065487345 0 5308300 -0.0065487548 -0.0065487548 1.1886646e-06 1.1851803e-05 5.9238431e-06 -1.4209652e-05 -0.0065487548 0 5308400 -0.006548774 -0.006548774 1.2080198e-06 1.1570867e-05 5.6823087e-06 -1.3629116e-05 -0.006548774 0 5308500 -0.0065487922 -0.0065487922 1.2231434e-06 1.1219969e-05 5.5186442e-06 -1.3069183e-05 -0.0065487922 0 5308600 -0.0065488095 -0.0065488095 1.2344059e-06 1.0881766e-05 5.3606322e-06 -1.253918e-05 -0.0065488095 0 5308700 -0.0065488259 -0.0065488259 1.2421894e-06 1.0555938e-05 5.2078727e-06 -1.2037243e-05 -0.0065488259 0 5308800 -0.0065488415 -0.0065488415 1.2468433e-06 1.0241976e-05 5.0601849e-06 -1.1561631e-05 -0.0065488415 0 5308900 -0.0065488563 -0.0065488563 1.2486868e-06 9.9393936e-06 4.9173941e-06 -1.1110727e-05 -0.0065488563 0 5309000 -0.0065488704 -0.0065488704 1.2480117e-06 9.6477256e-06 4.7793316e-06 -1.0683022e-05 -0.0065488704 0 5309100 -0.0065488838 -0.0065488838 1.2450842e-06 9.3665288e-06 4.6458339e-06 -1.027711e-05 -0.0065488838 0 5309200 -0.0065488966 -0.0065488966 1.2401474e-06 9.0953801e-06 4.5167433e-06 -9.8916811e-06 -0.0065488966 0 5309300 -0.0065489088 -0.0065489088 1.2334233e-06 8.8338751e-06 4.391907e-06 -9.5255122e-06 -0.0065489088 0 5309400 -0.0065489204 -0.0065489204 1.2251142e-06 8.5816277e-06 4.2711775e-06 -9.1774625e-06 -0.0065489204 0 5309500 -0.0065489316 -0.0065489316 1.2154047e-06 8.3382688e-06 4.1544122e-06 -8.846467e-06 -0.0065489316 0 5309600 -0.0065489422 -0.0065489422 1.2044626e-06 8.1034456e-06 4.0414732e-06 -8.5315309e-06 -0.0065489422 0 5309700 -0.0065489523 -0.0065489523 1.1924413e-06 7.8768209e-06 3.9322276e-06 -8.2317246e-06 -0.0065489523 0 5309800 -0.0065489621 -0.0065489621 1.1794799e-06 7.6580722e-06 3.8265468e-06 -7.9461794e-06 -0.0065489621 0 5309900 -0.0065489714 -0.0065489714 1.1657051e-06 7.4468909e-06 3.7243067e-06 -7.6740824e-06 -0.0065489714 0 5310000 -0.0065489803 -0.0065489803 1.151232e-06 7.2429818e-06 3.6253875e-06 -7.4146735e-06 -0.0065489803 0 5310100 -0.0065489889 -0.0065489889 1.1361651e-06 7.0460625e-06 3.5296737e-06 -7.167241e-06 -0.0065489889 0 5310200 -0.0065489971 -0.0065489971 1.1205991e-06 6.8558625e-06 3.4370534e-06 -6.9311185e-06 -0.0065489971 0 5310300 -0.006549005 -0.006549005 1.10462e-06 6.6721229e-06 3.3474191e-06 -6.7056819e-06 -0.006549005 0 5310400 -0.0065490126 -0.0065490126 1.0883056e-06 6.4945959e-06 3.2606667e-06 -6.490346e-06 -0.0065490126 0 5310500 -0.0065490199 -0.0065490199 1.0717259e-06 6.323044e-06 3.1766961e-06 -6.2845622e-06 -0.0065490199 0 5310600 -0.0065490269 -0.0065490269 1.0549446e-06 6.1572396e-06 3.0954103e-06 -6.0878161e-06 -0.0065490269 0 5310700 -0.0065490336 -0.0065490336 1.0380188e-06 5.9969649e-06 3.0167162e-06 -5.8996247e-06 -0.0065490336 0 5310800 -0.0065490402 -0.0065490402 1.0209999e-06 5.8420109e-06 2.9405236e-06 -5.7195346e-06 -0.0065490402 0 5310900 -0.0065490465 -0.0065490465 1.0039343e-06 5.6921774e-06 2.8667456e-06 -5.5471202e-06 -0.0065490465 0 5311000 -0.0065490525 -0.0065490525 9.868633e-07 5.5472725e-06 2.7952987e-06 -5.3819813e-06 -0.0065490525 0 5311100 -0.0065490584 -0.0065490584 9.6982407e-07 5.407112e-06 2.7261019e-06 -5.2237417e-06 -0.0065490584 0 5311200 -0.0065490641 -0.0065490641 9.5284967e-07 5.2715195e-06 2.6590774e-06 -5.0720478e-06 -0.0065490641 0 5311300 -0.0065490696 -0.0065490696 9.3596957e-07 5.1403256e-06 2.59415e-06 -4.9265669e-06 -0.0065490696 0 5311400 -0.0065490749 -0.0065490749 9.192099e-07 5.0133679e-06 2.5312474e-06 -4.7869856e-06 -0.0065490749 0 5311500 -0.00654908 -0.00654908 9.0259373e-07 4.8904905e-06 2.4702997e-06 -4.653009e-06 -0.00654908 0 5311600 -0.006549085 -0.006549085 8.8614139e-07 4.7715438e-06 2.4112396e-06 -4.5243593e-06 -0.006549085 0 5311700 -0.0065490898 -0.0065490898 8.6987068e-07 4.6563844e-06 2.3540021e-06 -4.4007745e-06 -0.0065490898 0 5311800 -0.0065490945 -0.0065490945 8.537971e-07 4.5448743e-06 2.2985247e-06 -4.2820077e-06 -0.0065490945 0 5311900 -0.006549099 -0.006549099 8.3793407e-07 4.4368812e-06 2.244747e-06 -4.167826e-06 -0.006549099 0 5312000 -0.0065491034 -0.0065491034 8.2229312e-07 4.3322781e-06 2.1926108e-06 -4.0580096e-06 -0.0065491034 0 5312100 -0.0065491077 -0.0065491077 8.0688402e-07 4.230943e-06 2.14206e-06 -3.952351e-06 -0.0065491077 0 5312200 -0.0065491119 -0.0065491119 7.9171504e-07 4.1327587e-06 2.0930406e-06 -3.8506542e-06 -0.0065491119 0 5312300 -0.0065491159 -0.0065491159 7.7679297e-07 4.0376125e-06 2.0455004e-06 -3.7527339e-06 -0.0065491159 0 5312400 -0.0065491199 -0.0065491199 7.6212334e-07 3.9453963e-06 1.9993891e-06 -3.6584153e-06 -0.0065491199 0 5312500 -0.0065491237 -0.0065491237 7.4771054e-07 3.8560061e-06 1.9546582e-06 -3.5675326e-06 -0.0065491237 0 5312600 -0.0065491274 -0.0065491274 7.3355791e-07 3.769342e-06 1.9112611e-06 -3.4799294e-06 -0.0065491274 0 5312700 -0.0065491311 -0.0065491311 7.196678e-07 3.685308e-06 1.8691527e-06 -3.3954573e-06 -0.0065491311 0 5312800 -0.0065491346 -0.0065491346 7.0604175e-07 3.6038118e-06 1.8282895e-06 -3.313976e-06 -0.0065491346 0 5312900 -0.0065491381 -0.0065491381 6.9268055e-07 3.5247646e-06 1.7886296e-06 -3.2353526e-06 -0.0065491381 0 5313000 -0.0065491414 -0.0065491414 6.7958427e-07 3.4480811e-06 1.7501328e-06 -3.159461e-06 -0.0065491414 0 5313100 -0.0065491447 -0.0065491447 6.6675238e-07 3.3736791e-06 1.71276e-06 -3.086182e-06 -0.0065491447 0 5313200 -0.0065491479 -0.0065491479 6.5418384e-07 3.3014799e-06 1.6764737e-06 -3.015402e-06 -0.0065491479 0 5313300 -0.0065491511 -0.0065491511 6.4187705e-07 3.2314074e-06 1.6412376e-06 -2.9470138e-06 -0.0065491511 0 5313400 -0.0065491541 -0.0065491541 6.2983005e-07 3.1633885e-06 1.607017e-06 -2.8809153e-06 -0.0065491541 0 5313500 -0.0065491571 -0.0065491571 6.1804048e-07 3.0973531e-06 1.573778e-06 -2.8170096e-06 -0.0065491571 0 5313600 -0.0065491601 -0.0065491601 6.0650561e-07 3.0332333e-06 1.5414883e-06 -2.7552048e-06 -0.0065491601 0 5313700 -0.006549163 -0.006549163 5.9522247e-07 2.9709643e-06 1.5101164e-06 -2.6954133e-06 -0.006549163 0 5313800 -0.0065491658 -0.0065491658 5.8418781e-07 2.9104832e-06 1.4796323e-06 -2.6375521e-06 -0.0065491658 0 5313900 -0.0065491685 -0.0065491685 5.7339816e-07 2.8517298e-06 1.4500068e-06 -2.5815421e-06 -0.0065491685 0 5314000 -0.0065491712 -0.0065491712 5.6284986e-07 2.7946461e-06 1.4212117e-06 -2.5273082e-06 -0.0065491712 0 5314100 -0.0065491738 -0.0065491738 5.525391e-07 2.739176e-06 1.39322e-06 -2.4747787e-06 -0.0065491738 0 5314200 -0.0065491764 -0.0065491764 5.4246193e-07 2.6852658e-06 1.3660055e-06 -2.4238855e-06 -0.0065491764 0 5314300 -0.006549179 -0.006549179 5.3261429e-07 2.6328635e-06 1.339543e-06 -2.3745637e-06 -0.006549179 0 5314400 -0.0065491814 -0.0065491814 5.2299203e-07 2.5819193e-06 1.3138081e-06 -2.3267514e-06 -0.0065491814 0 5314500 -0.0065491839 -0.0065491839 5.1359093e-07 2.5323851e-06 1.2887775e-06 -2.2803898e-06 -0.0065491839 0 5314600 -0.0065491863 -0.0065491863 5.0440672e-07 2.4842144e-06 1.2644283e-06 -2.2354225e-06 -0.0065491863 0 5314700 -0.0065491886 -0.0065491886 4.9543509e-07 2.4373626e-06 1.2407388e-06 -2.1917961e-06 -0.0065491886 0 5314800 -0.0065491909 -0.0065491909 4.8667171e-07 2.3917867e-06 1.2176878e-06 -2.1494593e-06 -0.0065491909 0 5314900 -0.0065491932 -0.0065491932 4.7811224e-07 2.3474451e-06 1.195255e-06 -2.1083633e-06 -0.0065491932 0 5315000 -0.0065491954 -0.0065491954 4.6975235e-07 2.3042979e-06 1.1734207e-06 -2.0684616e-06 -0.0065491954 0 5315100 -0.0065491976 -0.0065491976 4.615877e-07 2.2623065e-06 1.152166e-06 -2.0297095e-06 -0.0065491976 0 5315200 -0.0065491997 -0.0065491997 4.5361397e-07 2.2214339e-06 1.1314726e-06 -1.9920646e-06 -0.0065491997 0 5315300 -0.0065492018 -0.0065492018 4.458269e-07 2.181644e-06 1.1113228e-06 -1.9554861e-06 -0.0065492018 0 5315400 -0.0065492039 -0.0065492039 4.3822223e-07 2.1429025e-06 1.0916994e-06 -1.9199352e-06 -0.0065492039 0 5315500 -0.0065492059 -0.0065492059 4.3079577e-07 2.1051759e-06 1.0725861e-06 -1.8853748e-06 -0.0065492059 0 5315600 -0.0065492079 -0.0065492079 4.2354335e-07 2.0684322e-06 1.053967e-06 -1.8517691e-06 -0.0065492079 0 5315700 -0.0065492099 -0.0065492099 4.1646086e-07 2.0326402e-06 1.0358266e-06 -1.8190843e-06 -0.0065492099 0 5315800 -0.0065492118 -0.0065492118 4.0954427e-07 1.9977702e-06 1.0181502e-06 -1.7872876e-06 -0.0065492118 0 5315900 -0.0065492137 -0.0065492137 4.0278957e-07 1.9637933e-06 1.0009234e-06 -1.756348e-06 -0.0065492137 0 5316000 -0.0065492156 -0.0065492156 3.9619286e-07 1.9306815e-06 9.8413246e-07 -1.7262354e-06 -0.0065492156 0 5316100 -0.0065492174 -0.0065492174 3.8975025e-07 1.8984081e-06 9.6776391e-07 -1.6969213e-06 -0.0065492174 0 5316200 -0.0065492192 -0.0065492192 3.8345795e-07 1.8669471e-06 9.5180487e-07 -1.6683781e-06 -0.0065492192 0 5316300 -0.006549221 -0.006549221 3.7731225e-07 1.8362734e-06 9.3624291e-07 -1.6405795e-06 -0.006549221 0 5316400 -0.0065492228 -0.0065492228 3.7130948e-07 1.8063629e-06 9.2106594e-07 -1.6135004e-06 -0.0065492228 0 5316500 -0.0065492245 -0.0065492245 3.6544606e-07 1.7771923e-06 9.0626234e-07 -1.5871164e-06 -0.0065492245 0 5316600 -0.0065492262 -0.0065492262 3.5971848e-07 1.7487389e-06 8.9182087e-07 -1.5614044e-06 -0.0065492262 0 5316700 -0.0065492279 -0.0065492279 3.541233e-07 1.7209812e-06 8.7773065e-07 -1.5363419e-06 -0.0065492279 0 5316800 -0.0065492295 -0.0065492295 3.4865717e-07 1.693898e-06 8.6398118e-07 -1.5119077e-06 -0.0065492295 0 5316900 -0.0065492312 -0.0065492312 3.4331676e-07 1.667469e-06 8.505623e-07 -1.488081e-06 -0.0065492312 0 5317000 -0.0065492328 -0.0065492328 3.3809891e-07 1.6416747e-06 8.3746421e-07 -1.4648422e-06 -0.0065492328 0 5317100 -0.0065492344 -0.0065492344 3.3300042e-07 1.6164961e-06 8.2467742e-07 -1.4421723e-06 -0.0065492344 0 5317200 -0.0065492359 -0.0065492359 3.2801823e-07 1.5919149e-06 8.1219274e-07 -1.4200529e-06 -0.0065492359 0 5317300 -0.0065492375 -0.0065492375 3.2314936e-07 1.5679134e-06 8.0000132e-07 -1.3984666e-06 -0.0065492375 0 5317400 -0.006549239 -0.006549239 3.1839088e-07 1.5444745e-06 7.8809459e-07 -1.3773965e-06 -0.006549239 0 5317500 -0.0065492405 -0.0065492405 3.137399e-07 1.5215817e-06 7.7646423e-07 -1.3568263e-06 -0.0065492405 0 5317600 -0.006549242 -0.006549242 3.0919366e-07 1.4992191e-06 7.6510226e-07 -1.3367404e-06 -0.006549242 0 5317700 -0.0065492434 -0.0065492434 3.0474943e-07 1.4773711e-06 7.5400091e-07 -1.3171237e-06 -0.0065492434 0 5317800 -0.0065492449 -0.0065492449 3.0040456e-07 1.456023e-06 7.4315266e-07 -1.297962e-06 -0.0065492449 0 5317900 -0.0065492463 -0.0065492463 2.9615646e-07 1.4351601e-06 7.3255027e-07 -1.279241e-06 -0.0065492463 0 5318000 -0.0065492477 -0.0065492477 2.9200262e-07 1.4147687e-06 7.2218672e-07 -1.2609476e-06 -0.0065492477 0 5318100 -0.0065492491 -0.0065492491 2.8794057e-07 1.3948352e-06 7.120552e-07 -1.2430686e-06 -0.0065492491 0 5318124 -0.0065492494 -0.0065492494 2.8697907e-07 1.3901178e-06 7.0965743e-07 -1.238838e-06 -0.0065492494 0 Loop time of 43.7992 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065487077756 -0.00654924936995 -0.00654924938365 Force two-norm initial, final = 4.45086e-05 3.70076e-06 Force max component initial, final = 4.07973e-05 9.50122e-07 Final line search alpha, max atom move = 1 9.50122e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.206 | 39.206 | 39.206 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1027 | 1.1027 | 1.1027 | 0.0 | 2.52 Output | 0.0034282 | 0.0034282 | 0.0034282 | 0.0 | 0.01 Modify | 0.031295 | 0.031295 | 0.031295 | 0.0 | 0.07 Other | | 3.456 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5318124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5318124 -0.006546445 -0.006546445 0.0038945624 -0.0026852371 0.0015560727 0.012812852 -0.006546445 0 5318200 -0.0065464591 -0.0065464591 1.5241232e-06 -2.648056e-05 1.4756952e-05 1.6295978e-05 -0.0065464591 0 5318300 -0.0065464676 -0.0065464676 1.3583862e-06 8.2632406e-06 3.3808274e-06 -7.5689095e-06 -0.0065464676 0 5318400 -0.0065464758 -0.0065464758 1.3376941e-06 8.0973005e-06 3.2320356e-06 -7.3162537e-06 -0.0065464758 0 5318500 -0.0065464836 -0.0065464836 1.3165874e-06 7.8715592e-06 3.1450486e-06 -7.0668456e-06 -0.0065464836 0 5318600 -0.0065464911 -0.0065464911 1.2951355e-06 7.6534969e-06 3.0610397e-06 -6.8291301e-06 -0.0065464911 0 5318700 -0.0065464983 -0.0065464983 1.2734241e-06 7.4429838e-06 2.979739e-06 -6.6024507e-06 -0.0065464983 0 5318800 -0.0065465052 -0.0065465052 1.25153e-06 7.2397273e-06 2.9010546e-06 -6.3861918e-06 -0.0065465052 0 5318900 -0.0065465119 -0.0065465119 1.2295226e-06 7.0434469e-06 2.8248978e-06 -6.1797767e-06 -0.0065465119 0 5319000 -0.0065465183 -0.0065465183 1.207464e-06 6.8538738e-06 2.7511829e-06 -5.9826647e-06 -0.0065465183 0 5319100 -0.0065465244 -0.0065465244 1.1854097e-06 6.6707509e-06 2.6798271e-06 -5.794349e-06 -0.0065465244 0 5319200 -0.0065465303 -0.0065465303 1.1634092e-06 6.4938314e-06 2.6107503e-06 -5.614354e-06 -0.0065465303 0 5319300 -0.006546536 -0.006546536 1.1415068e-06 6.3228794e-06 2.5438749e-06 -5.4422338e-06 -0.006546536 0 5319400 -0.0065465415 -0.0065465415 1.1197417e-06 6.1576683e-06 2.4791262e-06 -5.2775693e-06 -0.0065465415 0 5319500 -0.0065465468 -0.0065465468 1.0981485e-06 5.9979812e-06 2.4164317e-06 -5.1199673e-06 -0.0065465468 0 5319600 -0.0065465519 -0.0065465519 1.0767578e-06 5.8436101e-06 2.3557215e-06 -4.9690581e-06 -0.0065465519 0 5319700 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3.6432493e-07 1.8379015e-06 7.4883636e-07 -1.4937631e-06 -0.006546704 0 5325300 -0.0065467056 -0.0065467056 3.5841485e-07 1.8091727e-06 7.3714191e-07 -1.47107e-06 -0.0065467056 0 5325400 -0.0065467071 -0.0065467071 3.5264904e-07 1.7811559e-06 7.257363e-07 -1.4489451e-06 -0.0065467071 0 5325500 -0.0065467087 -0.0065467087 3.4702354e-07 1.7538294e-06 7.146108e-07 -1.4273696e-06 -0.0065467087 0 5325600 -0.0065467102 -0.0065467102 3.4153456e-07 1.7271721e-06 7.0375695e-07 -1.4063253e-06 -0.0065467102 0 5325700 -0.0065467117 -0.0065467117 3.3617833e-07 1.7011636e-06 6.9316657e-07 -1.3857951e-06 -0.0065467117 0 5325800 -0.0065467132 -0.0065467132 3.3095126e-07 1.6757843e-06 6.8283178e-07 -1.3657623e-06 -0.0065467132 0 5325900 -0.0065467147 -0.0065467147 3.2584978e-07 1.6510152e-06 6.7274494e-07 -1.3462108e-06 -0.0065467147 0 5326000 -0.0065467161 -0.0065467161 3.2087046e-07 1.6268381e-06 6.6289865e-07 -1.3271253e-06 -0.0065467161 0 5326100 -0.0065467176 -0.0065467176 3.1600994e-07 1.6032351e-06 6.5328579e-07 -1.3084911e-06 -0.0065467176 0 5326200 -0.006546719 -0.006546719 3.1126498e-07 1.5801892e-06 6.4389947e-07 -1.2902937e-06 -0.006546719 0 5326300 -0.0065467204 -0.0065467204 3.0663238e-07 1.5576838e-06 6.34733e-07 -1.2725197e-06 -0.0065467204 0 5326400 -0.0065467218 -0.0065467218 3.0210908e-07 1.535703e-06 6.2577995e-07 -1.2551558e-06 -0.0065467218 0 5326500 -0.0065467231 -0.0065467231 2.9769204e-07 1.5142313e-06 6.1703406e-07 -1.2381893e-06 -0.0065467231 0 5326600 -0.0065467245 -0.0065467245 2.9337839e-07 1.4932538e-06 6.0848931e-07 -1.221608e-06 -0.0065467245 0 5326700 -0.0065467258 -0.0065467258 2.8916525e-07 1.472756e-06 6.0013987e-07 -1.2054002e-06 -0.0065467258 0 5326800 -0.0065467272 -0.0065467272 2.8504989e-07 1.4527241e-06 5.9198008e-07 -1.1895545e-06 -0.0065467272 0 5326900 -0.0065467285 -0.0065467285 2.8102961e-07 1.4331444e-06 5.8400449e-07 -1.17406e-06 -0.0065467285 0 5327000 -0.0065467298 -0.0065467298 2.7710181e-07 1.4140039e-06 5.7620781e-07 -1.1589063e-06 -0.0065467298 0 5327100 -0.006546731 -0.006546731 2.7326396e-07 1.3952901e-06 5.6858492e-07 -1.1440832e-06 -0.006546731 0 5327200 -0.0065467323 -0.0065467323 2.6951359e-07 1.3769907e-06 5.611309e-07 -1.1295808e-06 -0.0065467323 0 5327300 -0.0065467336 -0.0065467336 2.6584833e-07 1.3590939e-06 5.5384094e-07 -1.1153899e-06 -0.0065467336 0 5327400 -0.0065467348 -0.0065467348 2.6226583e-07 1.3415883e-06 5.4671043e-07 -1.1015013e-06 -0.0065467348 0 5327500 -0.006546736 -0.006546736 2.5876384e-07 1.3244629e-06 5.3973486e-07 -1.0879062e-06 -0.006546736 0 5327600 -0.0065467373 -0.0065467373 2.5534019e-07 1.3077069e-06 5.3290991e-07 -1.0745962e-06 -0.0065467373 0 5327700 -0.0065467385 -0.0065467385 2.5199273e-07 1.29131e-06 5.2623136e-07 -1.0615632e-06 -0.0065467385 0 5327800 -0.0065467397 -0.0065467397 2.4871939e-07 1.2752622e-06 5.1969517e-07 -1.0487992e-06 -0.0065467397 0 5327900 -0.0065467408 -0.0065467408 2.4551817e-07 1.2595538e-06 5.1329738e-07 -1.0362966e-06 -0.0065467408 0 5328000 -0.006546742 -0.006546742 2.4238713e-07 1.2441754e-06 5.0703419e-07 -1.0240482e-06 -0.006546742 0 5328100 -0.0065467432 -0.0065467432 2.3932436e-07 1.2291179e-06 5.0090189e-07 -1.0120467e-06 -0.0065467432 0 5328124 -0.0065467435 -0.0065467435 2.3859925e-07 1.2255509e-06 4.9944922e-07 -1.0092023e-06 -0.0065467435 0 Loop time of 43.6574 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654644501205 -0.00654674343892 -0.00654674345041 Force two-norm initial, final = 3.61571e-05 3.39003e-06 Force max component initial, final = 3.38788e-05 8.2154e-07 Final line search alpha, max atom move = 1 8.2154e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.287 | 39.287 | 39.287 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0649 | 1.0649 | 1.0649 | 0.0 | 2.44 Output | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.01 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.29 Other | | 3.177 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5328124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5328124 -0.0065446566 -0.0065446566 0.0029276182 -0.0025168788 0.0011573061 0.010142427 -0.0065446566 0 5328200 -0.0065446658 -0.0065446658 1.4296751e-06 -2.2217445e-05 1.2990435e-05 1.3516035e-05 -0.0065446658 0 5328300 -0.0065446713 -0.0065446713 1.2943657e-06 7.0400673e-06 2.4747514e-06 -5.6317216e-06 -0.0065446713 0 5328400 -0.0065446766 -0.0065446766 1.2690114e-06 6.9054913e-06 2.359686e-06 -5.458143e-06 -0.0065446766 0 5328500 -0.0065446818 -0.0065446818 1.2438423e-06 6.719223e-06 2.2979318e-06 -5.285628e-06 -0.0065446818 0 5328600 -0.0065446867 -0.0065446867 1.2188872e-06 6.5391364e-06 2.2382846e-06 -5.1207595e-06 -0.0065446867 0 5328700 -0.0065446915 -0.0065446915 1.1941807e-06 6.3651435e-06 2.1805276e-06 -4.963129e-06 -0.0065446915 0 5328800 -0.006544696 -0.006544696 1.1697533e-06 6.1970146e-06 2.1245976e-06 -4.8123524e-06 -0.006544696 0 5328900 -0.0065447005 -0.0065447005 1.1456311e-06 6.0345289e-06 2.0704336e-06 -4.6680691e-06 -0.0065447005 0 5329000 -0.0065447047 -0.0065447047 1.1218371e-06 5.8774745e-06 2.017977e-06 -4.5299401e-06 -0.0065447047 0 5329100 -0.0065447089 -0.0065447089 1.0983909e-06 5.7256484e-06 1.9671708e-06 -4.3976466e-06 -0.0065447089 0 5329200 -0.0065447128 -0.0065447128 1.075309e-06 5.5788559e-06 1.9179598e-06 -4.2708886e-06 -0.0065447128 0 5329300 -0.0065447167 -0.0065447167 1.0526055e-06 5.4369098e-06 1.8702908e-06 -4.1493841e-06 -0.0065447167 0 5329400 -0.0065447204 -0.0065447204 1.030292e-06 5.299631e-06 1.8241123e-06 -4.0328674e-06 -0.0065447204 0 5329500 -0.0065447241 -0.0065447241 1.0083778e-06 5.1668471e-06 1.7793744e-06 -3.9210881e-06 -0.0065447241 0 5329600 -0.0065447276 -0.0065447276 9.868704e-07 5.0383929e-06 1.7360288e-06 -3.8138105e-06 -0.0065447276 0 5329700 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2.8578106e-07 1.4626592e-06 5.0679139e-07 -1.1121074e-06 -0.0065448523 0 5336200 -0.0065448535 -0.0065448535 2.8158097e-07 1.4428385e-06 4.9989557e-07 -1.0979911e-06 -0.0065448535 0 5336300 -0.0065448547 -0.0065448547 2.7748057e-07 1.423475e-06 4.931589e-07 -1.0841922e-06 -0.0065448547 0 5336400 -0.0065448559 -0.0065448559 2.7347707e-07 1.4045554e-06 4.8657678e-07 -1.070701e-06 -0.0065448559 0 5336500 -0.006544857 -0.006544857 2.6956778e-07 1.3860668e-06 4.8014473e-07 -1.0575082e-06 -0.006544857 0 5336600 -0.0065448582 -0.0065448582 2.6575008e-07 1.3679966e-06 4.7385843e-07 -1.0446048e-06 -0.0065448582 0 5336700 -0.0065448593 -0.0065448593 2.620214e-07 1.3503327e-06 4.6771368e-07 -1.0319822e-06 -0.0065448593 0 5336800 -0.0065448604 -0.0065448604 2.5837928e-07 1.3330635e-06 4.6170643e-07 -1.019632e-06 -0.0065448604 0 5336900 -0.0065448615 -0.0065448615 2.5482133e-07 1.3161775e-06 4.5583277e-07 -1.0075463e-06 -0.0065448615 0 5337000 -0.0065448626 -0.0065448626 2.5134519e-07 1.299664e-06 4.5008889e-07 -9.9571727e-07 -0.0065448626 0 5337100 -0.0065448637 -0.0065448637 2.4794863e-07 1.2835122e-06 4.4447114e-07 -9.8413742e-07 -0.0065448637 0 5337200 -0.0065448648 -0.0065448648 2.4462942e-07 1.2677119e-06 4.3897592e-07 -9.7279955e-07 -0.0065448648 0 5337300 -0.0065448659 -0.0065448659 2.4138545e-07 1.2522532e-06 4.3359983e-07 -9.6169671e-07 -0.0065448659 0 5337400 -0.0065448669 -0.0065448669 2.3821464e-07 1.2371266e-06 4.2833953e-07 -9.5082217e-07 -0.0065448669 0 5337500 -0.006544868 -0.006544868 2.3511499e-07 1.2223226e-06 4.2319177e-07 -9.4016942e-07 -0.006544868 0 5337600 -0.006544869 -0.006544869 2.3208454e-07 1.2078324e-06 4.1815346e-07 -9.2973221e-07 -0.006544869 0 5337700 -0.0065448701 -0.0065448701 2.2912139e-07 1.1936472e-06 4.1322153e-07 -9.195045e-07 -0.0065448701 0 5337800 -0.0065448711 -0.0065448711 2.2622372e-07 1.1797585e-06 4.0839309e-07 -9.0948044e-07 -0.0065448711 0 5337900 -0.0065448721 -0.0065448721 2.2338975e-07 1.1661583e-06 4.0366529e-07 -8.9965434e-07 -0.0065448721 0 5338000 -0.0065448731 -0.0065448731 2.2061773e-07 1.1528386e-06 3.9903536e-07 -8.9002079e-07 -0.0065448731 0 5338100 -0.0065448741 -0.0065448741 2.1790599e-07 1.1397918e-06 3.9450067e-07 -8.805745e-07 -0.0065448741 0 5338124 -0.0065448744 -0.0065448744 2.1726396e-07 1.1367003e-06 3.9342622e-07 -8.7833467e-07 -0.0065448744 0 Loop time of 44.4776 on 1 procs for 10000 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654465664131 -0.00654487437033 -0.00654487438029 Force two-norm initial, final = 2.88601e-05 3.15615e-06 Force max component initial, final = 2.68254e-05 7.22884e-07 Final line search alpha, max atom move = 1 7.22884e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.952 | 39.952 | 39.952 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9889 | 0.9889 | 0.9889 | 0.0 | 2.22 Output | 0.0034454 | 0.0034454 | 0.0034454 | 0.0 | 0.01 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.24 Other | | 3.424 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5338124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5338124 -0.0065428489 -0.0065428489 0.0029103343 -0.0011099556 0.0012272534 0.0086137049 -0.0065428489 0 5338200 -0.0065428549 -0.0065428549 1.2515057e-06 -1.4099718e-05 6.8060895e-06 1.1048146e-05 -0.0065428549 0 5338300 -0.0065428586 -0.0065428586 1.1309836e-06 5.7161228e-06 1.8110143e-06 -4.1341863e-06 -0.0065428586 0 5338400 -0.0065428622 -0.0065428622 1.1066896e-06 5.6045619e-06 1.734955e-06 -4.0194482e-06 -0.0065428622 0 5338500 -0.0065428656 -0.0065428656 1.0828284e-06 5.4609981e-06 1.6915636e-06 -3.9040763e-06 -0.0065428656 0 5338600 -0.006542869 -0.006542869 1.0594043e-06 5.3220633e-06 1.6496124e-06 -3.7934627e-06 -0.006542869 0 5338700 -0.0065428722 -0.0065428722 1.0364241e-06 5.1876793e-06 1.6089626e-06 -3.6873695e-06 -0.0065428722 0 5338800 -0.0065428754 -0.0065428754 1.013893e-06 5.0576798e-06 1.569571e-06 -3.5855718e-06 -0.0065428754 0 5338900 -0.0065428784 -0.0065428784 9.9181439e-07 4.9319047e-06 1.5313963e-06 -3.4878578e-06 -0.0065428784 0 5339000 -0.0065428814 -0.0065428814 9.7019033e-07 4.8102004e-06 1.4943983e-06 -3.3940276e-06 -0.0065428814 0 5339100 -0.0065428843 -0.0065428843 9.4902155e-07 4.6924192e-06 1.4585381e-06 -3.3038927e-06 -0.0065428843 0 5339200 -0.0065428871 -0.0065428871 9.283076e-07 4.5784195e-06 1.4237784e-06 -3.217275e-06 -0.0065428871 0 5339300 -0.0065428898 -0.0065428898 9.0804701e-07 4.4680649e-06 1.3900826e-06 -3.1340065e-06 -0.0065428898 0 5339400 -0.0065428924 -0.0065428924 8.8823735e-07 4.3612246e-06 1.3574158e-06 -3.0539283e-06 -0.0065428924 0 5339500 -0.006542895 -0.006542895 8.688754e-07 4.2577727e-06 1.3257439e-06 -2.9768903e-06 -0.006542895 0 5339600 -0.0065428975 -0.0065428975 8.4995719e-07 4.1575882e-06 1.2950341e-06 -2.9027507e-06 -0.0065428975 0 5339700 -0.0065429 -0.0065429 8.3147811e-07 4.0605548e-06 1.2652547e-06 -2.8313752e-06 -0.0065429 0 5339800 -0.0065429024 -0.0065429024 8.1343301e-07 3.9665608e-06 1.236375e-06 -2.7626368e-06 -0.0065429024 0 5339900 -0.0065429047 -0.0065429047 7.9581624e-07 3.8754987e-06 1.2083653e-06 -2.6964153e-06 -0.0065429047 0 5340000 -0.006542907 -0.006542907 7.7862171e-07 3.787265e-06 1.181197e-06 -2.6325968e-06 -0.006542907 0 5340100 -0.0065429093 -0.0065429093 7.6184302e-07 3.7017604e-06 1.1548422e-06 -2.5710736e-06 -0.0065429093 0 5340200 -0.0065429114 -0.0065429114 7.4547339e-07 3.6188891e-06 1.1292744e-06 -2.5117433e-06 -0.0065429114 0 5340300 -0.0065429136 -0.0065429136 7.2950585e-07 3.5385592e-06 1.1044675e-06 -2.4545091e-06 -0.0065429136 0 5340400 -0.0065429157 -0.0065429157 7.1393316e-07 3.460682e-06 1.0803966e-06 -2.3992792e-06 -0.0065429157 0 5340500 -0.0065429177 -0.0065429177 6.9874796e-07 3.3851726e-06 1.0570375e-06 -2.3459662e-06 -0.0065429177 0 5340600 -0.0065429198 -0.0065429198 6.8394271e-07 3.3119487e-06 1.0343669e-06 -2.2944875e-06 -0.0065429198 0 5340700 -0.0065429217 -0.0065429217 6.6950978e-07 3.2409316e-06 1.0123622e-06 -2.2447644e-06 -0.0065429217 0 5340800 -0.0065429237 -0.0065429237 6.5544148e-07 3.1720452e-06 9.910016e-07 -2.1967223e-06 -0.0065429237 0 5340900 -0.0065429256 -0.0065429256 6.4173006e-07 3.1052164e-06 9.7026409e-07 -2.1502904e-06 -0.0065429256 0 5341000 -0.0065429275 -0.0065429275 6.2836774e-07 3.0403749e-06 9.5012931e-07 -2.105401e-06 -0.0065429275 0 5341100 -0.0065429293 -0.0065429293 6.1534676e-07 2.9774529e-06 9.3057764e-07 -2.0619903e-06 -0.0065429293 0 5341200 -0.0065429311 -0.0065429311 6.0265936e-07 2.9163851e-06 9.1159008e-07 -2.0199971e-06 -0.0065429311 0 5341300 -0.0065429329 -0.0065429329 5.9029782e-07 2.8571085e-06 8.931483e-07 -1.9793634e-06 -0.0065429329 0 5341400 -0.0065429346 -0.0065429346 5.7825447e-07 2.7995628e-06 8.7523459e-07 -1.9400339e-06 -0.0065429346 0 5341500 -0.0065429364 -0.0065429364 5.6652171e-07 2.7436894e-06 8.5783185e-07 -1.9019561e-06 -0.0065429364 0 5341600 -0.006542938 -0.006542938 5.5509202e-07 2.6894324e-06 8.4092357e-07 -1.8650799e-06 -0.006542938 0 5341700 -0.0065429397 -0.0065429397 5.4395793e-07 2.6367374e-06 8.2449375e-07 -1.8293574e-06 -0.0065429397 0 5341800 -0.0065429414 -0.0065429414 5.3311211e-07 2.5855524e-06 8.0852699e-07 -1.7947431e-06 -0.0065429414 0 5341900 -0.006542943 -0.006542943 5.225473e-07 2.5358271e-06 7.930084e-07 -1.7611936e-06 -0.006542943 0 5342000 -0.0065429446 -0.0065429446 5.1225638e-07 2.487513e-06 7.7792358e-07 -1.7286675e-06 -0.0065429446 0 5342100 -0.0065429461 -0.0065429461 5.0223231e-07 2.4405635e-06 7.6325864e-07 -1.6971252e-06 -0.0065429461 0 5342200 -0.0065429477 -0.0065429477 4.924682e-07 2.3949335e-06 7.4900015e-07 -1.6665291e-06 -0.0065429477 0 5342300 -0.0065429492 -0.0065429492 4.8295727e-07 2.3505797e-06 7.3513513e-07 -1.636843e-06 -0.0065429492 0 5342400 -0.0065429507 -0.0065429507 4.7369287e-07 2.3074602e-06 7.2165105e-07 -1.6080327e-06 -0.0065429507 0 5342500 -0.0065429522 -0.0065429522 4.6466849e-07 2.2655347e-06 7.0853581e-07 -1.5800651e-06 -0.0065429522 0 5342600 -0.0065429537 -0.0065429537 4.5587773e-07 2.2247643e-06 6.9577772e-07 -1.5529089e-06 -0.0065429537 0 5342700 -0.0065429552 -0.0065429552 4.4731435e-07 2.1851115e-06 6.8336546e-07 -1.5265339e-06 -0.0065429552 0 5342800 -0.0065429566 -0.0065429566 4.3897223e-07 2.1465401e-06 6.7128813e-07 -1.5009116e-06 -0.0065429566 0 5342900 -0.006542958 -0.006542958 4.3084538e-07 2.1090152e-06 6.5953518e-07 -1.4760143e-06 -0.006542958 0 5343000 -0.0065429594 -0.0065429594 4.2292795e-07 2.0725032e-06 6.480964e-07 -1.4518158e-06 -0.0065429594 0 5343100 -0.0065429608 -0.0065429608 4.1521424e-07 2.0369716e-06 6.3696197e-07 -1.4282908e-06 -0.0065429608 0 5343200 -0.0065429622 -0.0065429622 4.0769868e-07 2.002389e-06 6.2612236e-07 -1.4054153e-06 -0.0065429622 0 5343300 -0.0065429635 -0.0065429635 4.0037581e-07 1.9687252e-06 6.1556837e-07 -1.3831661e-06 -0.0065429635 0 5343400 -0.0065429648 -0.0065429648 3.9324033e-07 1.9359511e-06 6.0529111e-07 -1.3615212e-06 -0.0065429648 0 5343500 -0.0065429662 -0.0065429662 3.8628706e-07 1.9040385e-06 5.9528201e-07 -1.3404593e-06 -0.0065429662 0 5343600 -0.0065429675 -0.0065429675 3.7951095e-07 1.8729602e-06 5.8553276e-07 -1.3199601e-06 -0.0065429675 0 5343700 -0.0065429688 -0.0065429688 3.7290708e-07 1.84269e-06 5.7603534e-07 -1.3000041e-06 -0.0065429688 0 5343800 -0.00654297 -0.00654297 3.6647066e-07 1.8132025e-06 5.66782e-07 -1.2805725e-06 -0.00654297 0 5343900 -0.0065429713 -0.0065429713 3.6019704e-07 1.7844734e-06 5.5776524e-07 -1.2616475e-06 -0.0065429713 0 5344000 -0.0065429726 -0.0065429726 3.5408165e-07 1.7564789e-06 5.4897782e-07 -1.2432118e-06 -0.0065429726 0 5344100 -0.0065429738 -0.0065429738 3.4812008e-07 1.7291964e-06 5.4041275e-07 -1.2252489e-06 -0.0065429738 0 5344200 -0.006542975 -0.006542975 3.4230802e-07 1.7026038e-06 5.3206323e-07 -1.207743e-06 -0.006542975 0 5344300 -0.0065429762 -0.0065429762 3.3664128e-07 1.6766799e-06 5.2392275e-07 -1.1906788e-06 -0.0065429762 0 5344400 -0.0065429775 -0.0065429775 3.311158e-07 1.6514041e-06 5.1598497e-07 -1.1740416e-06 -0.0065429775 0 5344500 -0.0065429786 -0.0065429786 3.2572761e-07 1.6267565e-06 5.0824377e-07 -1.1578175e-06 -0.0065429786 0 5344600 -0.0065429798 -0.0065429798 3.2047284e-07 1.6027181e-06 5.0069323e-07 -1.1419928e-06 -0.0065429798 0 5344700 -0.006542981 -0.006542981 3.1534777e-07 1.5792703e-06 4.9332765e-07 -1.1265546e-06 -0.006542981 0 5344800 -0.0065429822 -0.0065429822 3.1034875e-07 1.5563952e-06 4.8614148e-07 -1.1114905e-06 -0.0065429822 0 5344900 -0.0065429833 -0.0065429833 3.0547225e-07 1.5340756e-06 4.7912938e-07 -1.0967883e-06 -0.0065429833 0 5345000 -0.0065429844 -0.0065429844 3.0071481e-07 1.5122947e-06 4.7228617e-07 -1.0824365e-06 -0.0065429844 0 5345100 -0.0065429856 -0.0065429856 2.9607311e-07 1.4910365e-06 4.6560686e-07 -1.068424e-06 -0.0065429856 0 5345200 -0.0065429867 -0.0065429867 2.9154388e-07 1.4702852e-06 4.5908658e-07 -1.0547402e-06 -0.0065429867 0 5345300 -0.0065429878 -0.0065429878 2.8712399e-07 1.4500259e-06 4.5272068e-07 -1.0413746e-06 -0.0065429878 0 5345400 -0.0065429889 -0.0065429889 2.8281038e-07 1.4302439e-06 4.4650463e-07 -1.0283174e-06 -0.0065429889 0 5345500 -0.00654299 -0.00654299 2.7860006e-07 1.4109252e-06 4.4043404e-07 -1.0155591e-06 -0.00654299 0 5345600 -0.0065429911 -0.0065429911 2.7449013e-07 1.3920561e-06 4.3450465e-07 -1.0030903e-06 -0.0065429911 0 5345700 -0.0065429921 -0.0065429921 2.7047781e-07 1.3736234e-06 4.2871238e-07 -9.9090236e-07 -0.0065429921 0 5345800 -0.0065429932 -0.0065429932 2.6656036e-07 1.3556144e-06 4.2305327e-07 -9.7898661e-07 -0.0065429932 0 5345900 -0.0065429942 -0.0065429942 2.6273516e-07 1.3380168e-06 4.1752345e-07 -9.6733482e-07 -0.0065429942 0 5346000 -0.0065429953 -0.0065429953 2.589996e-07 1.3208187e-06 4.1211922e-07 -9.559391e-07 -0.0065429953 0 5346100 -0.0065429963 -0.0065429963 2.5535123e-07 1.3040085e-06 4.0683698e-07 -9.4479176e-07 -0.0065429963 0 5346200 -0.0065429973 -0.0065429973 2.517876e-07 1.287575e-06 4.0167325e-07 -9.3388545e-07 -0.0065429973 0 5346300 -0.0065429984 -0.0065429984 2.4830637e-07 1.2715075e-06 3.9662466e-07 -9.2321304e-07 -0.0065429984 0 5346400 -0.0065429994 -0.0065429994 2.4490528e-07 1.2557955e-06 3.9168794e-07 -9.1276764e-07 -0.0065429994 0 5346500 -0.0065430004 -0.0065430004 2.4158208e-07 1.240429e-06 3.8685993e-07 -9.0254265e-07 -0.0065430004 0 5346600 -0.0065430014 -0.0065430014 2.3833465e-07 1.225398e-06 3.8213757e-07 -8.9253167e-07 -0.0065430014 0 5346700 -0.0065430023 -0.0065430023 2.351609e-07 1.2106933e-06 3.7751791e-07 -8.8272851e-07 -0.0065430023 0 5346800 -0.0065430033 -0.0065430033 2.3205878e-07 1.1963055e-06 3.7299806e-07 -8.7312725e-07 -0.0065430033 0 5346900 -0.0065430043 -0.0065430043 2.2902637e-07 1.1822259e-06 3.6857527e-07 -8.6372209e-07 -0.0065430043 0 5347000 -0.0065430053 -0.0065430053 2.2606174e-07 1.1684459e-06 3.6424683e-07 -8.5450749e-07 -0.0065430053 0 5347100 -0.0065430062 -0.0065430062 2.2316303e-07 1.154957e-06 3.6001014e-07 -8.4547809e-07 -0.0065430062 0 5347200 -0.0065430072 -0.0065430072 2.2032847e-07 1.1417514e-06 3.5586268e-07 -8.3662868e-07 -0.0065430072 0 5347300 -0.0065430081 -0.0065430081 2.1755629e-07 1.1288212e-06 3.5180199e-07 -8.2795428e-07 -0.0065430081 0 5347400 -0.006543009 -0.006543009 2.1484482e-07 1.1161588e-06 3.4782572e-07 -8.1945001e-07 -0.006543009 0 5347500 -0.00654301 -0.00654301 2.1219242e-07 1.1037569e-06 3.4393157e-07 -8.111112e-07 -0.00654301 0 5347600 -0.0065430109 -0.0065430109 2.0959748e-07 1.0916085e-06 3.4011731e-07 -8.0293334e-07 -0.0065430109 0 5347700 -0.0065430118 -0.0065430118 2.0705846e-07 1.0797066e-06 3.3638078e-07 -7.9491204e-07 -0.0065430118 0 5347800 -0.0065430127 -0.0065430127 2.0457386e-07 1.0680447e-06 3.3271992e-07 -7.8704306e-07 -0.0065430127 0 5347900 -0.0065430136 -0.0065430136 2.0214223e-07 1.0566163e-06 3.2913267e-07 -7.7932231e-07 -0.0065430136 0 5348000 -0.0065430145 -0.0065430145 1.9976214e-07 1.0454152e-06 3.2561708e-07 -7.7174583e-07 -0.0065430145 0 5348100 -0.0065430154 -0.0065430154 1.9743225e-07 1.0344353e-06 3.2217128e-07 -7.643098e-07 -0.0065430154 0 5348124 -0.0065430156 -0.0065430156 1.9688039e-07 1.0318323e-06 3.2135445e-07 -7.6254563e-07 -0.0065430156 0 Loop time of 46.2249 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654284889657 -0.00654301558451 -0.00654301559334 Force two-norm initial, final = 2.40355e-05 2.97187e-06 Force max component initial, final = 2.27871e-05 6.47106e-07 Final line search alpha, max atom move = 1 6.47106e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.893 | 41.893 | 41.893 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0319 | 1.0319 | 1.0319 | 0.0 | 2.23 Output | 0.0034466 | 0.0034466 | 0.0034466 | 0.0 | 0.01 Modify | 0.069417 | 0.069417 | 0.069417 | 0.0 | 0.15 Other | | 3.227 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5348124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5348124 -0.0065422196 -0.0065422196 0.0011394143 -0.0010214941 0.00016548309 0.0042742538 -0.0065422196 0 5348200 -0.0065422219 -0.0065422219 8.3901489e-07 -6.712144e-06 3.2598492e-06 5.9693395e-06 -0.0065422219 0 5348300 -0.0065422237 -0.0065422237 7.7844345e-07 3.6223415e-06 1.0927327e-06 -2.3797438e-06 -0.0065422237 0 5348400 -0.0065422255 -0.0065422255 7.6091611e-07 3.5546034e-06 1.051869e-06 -2.3237241e-06 -0.0065422255 0 5348500 -0.0065422273 -0.0065422273 7.4382109e-07 3.4708716e-06 1.0273738e-06 -2.2667821e-06 -0.0065422273 0 5348600 -0.006542229 -0.006542229 7.2715071e-07 3.389727e-06 1.0036684e-06 -2.2119434e-06 -0.006542229 0 5348700 -0.0065422307 -0.0065422307 7.1089774e-07 3.3111253e-06 9.8068114e-07 -2.1591133e-06 -0.0065422307 0 5348800 -0.0065422324 -0.0065422324 6.950547e-07 3.2349776e-06 9.5838827e-07 -2.1082018e-06 -0.0065422324 0 5348900 -0.006542234 -0.006542234 6.7961394e-07 3.1611983e-06 9.367671e-07 -2.0591235e-06 -0.006542234 0 5349000 -0.0065422356 -0.0065422356 6.6456764e-07 3.0897049e-06 9.1579566e-07 -2.0117976e-06 -0.0065422356 0 5349100 -0.0065422371 -0.0065422371 6.4990787e-07 3.0204181e-06 8.9545273e-07 -1.9661472e-06 -0.0065422371 0 5349200 -0.0065422387 -0.0065422387 6.3562659e-07 2.9532615e-06 8.7571773e-07 -1.9220994e-06 -0.0065422387 0 5349300 -0.0065422401 -0.0065422401 6.2171574e-07 2.8881615e-06 8.5657084e-07 -1.8795851e-06 -0.0065422401 0 5349400 -0.0065422416 -0.0065422416 6.0816721e-07 2.8250473e-06 8.3799284e-07 -1.8385386e-06 -0.0065422416 0 5349500 -0.006542243 -0.006542243 5.9497289e-07 2.7638508e-06 8.1996519e-07 -1.7988973e-06 -0.006542243 0 5349600 -0.0065422445 -0.0065422445 5.8212468e-07 2.7045061e-06 8.0246994e-07 -1.760602e-06 -0.0065422445 0 5349700 -0.0065422459 -0.0065422459 5.6961452e-07 2.64695e-06 7.8548976e-07 -1.7235962e-06 -0.0065422459 0 5349800 -0.0065422472 -0.0065422472 5.5743438e-07 2.5911215e-06 7.6900789e-07 -1.6878262e-06 -0.0065422472 0 5349900 -0.0065422486 -0.0065422486 5.4557632e-07 2.5369619e-06 7.5300813e-07 -1.6532411e-06 -0.0065422486 0 5350000 -0.0065422499 -0.0065422499 5.3403245e-07 2.4844146e-06 7.3747482e-07 -1.6197921e-06 -0.0065422499 0 5350100 -0.0065422512 -0.0065422512 5.2279498e-07 2.4334251e-06 7.2239284e-07 -1.587433e-06 -0.0065422512 0 5350200 -0.0065422525 -0.0065422525 5.1185622e-07 2.3839409e-06 7.0774756e-07 -1.5561198e-06 -0.0065422525 0 5350300 -0.0065422537 -0.0065422537 5.0120858e-07 2.3359112e-06 6.9352486e-07 -1.5258103e-06 -0.0065422537 0 5350400 -0.006542255 -0.006542255 4.9084459e-07 2.2892873e-06 6.7971108e-07 -1.4964646e-06 -0.006542255 0 5350500 -0.0065422562 -0.0065422562 4.8075689e-07 2.2440222e-06 6.6629303e-07 -1.4680446e-06 -0.0065422562 0 5350600 -0.0065422574 -0.0065422574 4.7093825e-07 2.2000705e-06 6.5325795e-07 -1.4405137e-06 -0.0065422574 0 5350700 -0.0065422586 -0.0065422586 4.6138156e-07 2.1573885e-06 6.4059351e-07 -1.4138373e-06 -0.0065422586 0 5350800 -0.0065422598 -0.0065422598 4.5207988e-07 2.115934e-06 6.2828781e-07 -1.3879822e-06 -0.0065422598 0 5350900 -0.006542261 -0.006542261 4.4302635e-07 2.0756664e-06 6.1632936e-07 -1.3629167e-06 -0.006542261 0 5351000 -0.0065422621 -0.0065422621 4.3421427e-07 2.0365465e-06 6.04707e-07 -1.3386107e-06 -0.0065422621 0 5351100 -0.0065422633 -0.0065422633 4.2563711e-07 1.9985365e-06 5.9341001e-07 -1.3150352e-06 -0.0065422633 0 5351200 -0.0065422644 -0.0065422644 4.1728846e-07 1.9616e-06 5.82428e-07 -1.2921627e-06 -0.0065422644 0 5351300 -0.0065422655 -0.0065422655 4.0916203e-07 1.9257018e-06 5.7175095e-07 -1.2699667e-06 -0.0065422655 0 5351400 -0.0065422666 -0.0065422666 4.0125171e-07 1.8908081e-06 5.6136914e-07 -1.2484221e-06 -0.0065422666 0 5351500 -0.0065422677 -0.0065422677 3.935515e-07 1.856886e-06 5.5127319e-07 -1.2275046e-06 -0.0065422677 0 5351600 -0.0065422688 -0.0065422688 3.8605556e-07 1.823904e-06 5.4145407e-07 -1.2071914e-06 -0.0065422688 0 5351700 -0.0065422698 -0.0065422698 3.7875819e-07 1.7918317e-06 5.3190301e-07 -1.1874601e-06 -0.0065422698 0 5351800 -0.0065422709 -0.0065422709 3.7165383e-07 1.7606397e-06 5.2261155e-07 -1.1682898e-06 -0.0065422709 0 5351900 -0.0065422719 -0.0065422719 3.6473706e-07 1.7302997e-06 5.1357153e-07 -1.1496601e-06 -0.0065422719 0 5352000 -0.006542273 -0.006542273 3.5800257e-07 1.7007843e-06 5.0477504e-07 -1.1315516e-06 -0.006542273 0 5352100 -0.006542274 -0.006542274 3.5144523e-07 1.6720671e-06 4.9621442e-07 -1.1139458e-06 -0.006542274 0 5352200 -0.006542275 -0.006542275 3.4506002e-07 1.6441225e-06 4.8788234e-07 -1.0968248e-06 -0.006542275 0 5352300 -0.006542276 -0.006542276 3.3884204e-07 1.6169261e-06 4.7977162e-07 -1.0801716e-06 -0.006542276 0 5352400 -0.006542277 -0.006542277 3.3278654e-07 1.590454e-06 4.7187539e-07 -1.0639698e-06 -0.006542277 0 5352500 -0.006542278 -0.006542278 3.268889e-07 1.5646834e-06 4.6418696e-07 -1.0482036e-06 -0.006542278 0 5352600 -0.006542279 -0.006542279 3.211446e-07 1.539592e-06 4.566999e-07 -1.0328581e-06 -0.006542279 0 5352700 -0.0065422799 -0.0065422799 3.1554927e-07 1.5151585e-06 4.49408e-07 -1.0179187e-06 -0.0065422799 0 5352800 -0.0065422809 -0.0065422809 3.1009865e-07 1.4913624e-06 4.423052e-07 -1.0033716e-06 -0.0065422809 0 5352900 -0.0065422818 -0.0065422818 3.0478859e-07 1.4681835e-06 4.353857e-07 -9.8920345e-07 -0.0065422818 0 5353000 -0.0065422828 -0.0065422828 2.9961507e-07 1.4456028e-06 4.2864387e-07 -9.7540145e-07 -0.0065422828 0 5353100 -0.0065422837 -0.0065422837 2.9457416e-07 1.4236015e-06 4.2207427e-07 -9.619533e-07 -0.0065422837 0 5353200 -0.0065422846 -0.0065422846 2.8966208e-07 1.4021618e-06 4.1567165e-07 -9.488472e-07 -0.0065422846 0 5353300 -0.0065422855 -0.0065422855 2.8487512e-07 1.3812663e-06 4.094309e-07 -9.3607181e-07 -0.0065422855 0 5353400 -0.0065422864 -0.0065422864 2.8020969e-07 1.3608982e-06 4.0334711e-07 -9.2361621e-07 -0.0065422864 0 5353500 -0.0065422873 -0.0065422873 2.756623e-07 1.3410413e-06 3.9741551e-07 -9.1146989e-07 -0.0065422873 0 5353600 -0.0065422882 -0.0065422882 2.7122957e-07 1.32168e-06 3.9163153e-07 -8.9962281e-07 -0.0065422882 0 5353700 -0.0065422891 -0.0065422891 2.6690821e-07 1.3027992e-06 3.859907e-07 -8.8806523e-07 -0.0065422891 0 5353800 -0.00654229 -0.00654229 2.6269502e-07 1.2843842e-06 3.8048872e-07 -8.7678782e-07 -0.00654229 0 5353900 -0.0065422909 -0.0065422909 2.585869e-07 1.2664209e-06 3.7512143e-07 -8.6578162e-07 -0.0065422909 0 5354000 -0.0065422917 -0.0065422917 2.5458085e-07 1.2488957e-06 3.698848e-07 -8.5503797e-07 -0.0065422917 0 5354100 -0.0065422926 -0.0065422926 2.5067394e-07 1.2317954e-06 3.6477494e-07 -8.4454853e-07 -0.0065422926 0 5354200 -0.0065422935 -0.0065422935 2.4686333e-07 1.2151072e-06 3.5978809e-07 -8.3430532e-07 -0.0065422935 0 5354300 -0.0065422943 -0.0065422943 2.4314628e-07 1.1988188e-06 3.5492059e-07 -8.2430061e-07 -0.0065422943 0 5354400 -0.0065422951 -0.0065422951 2.3952011e-07 1.1829183e-06 3.5016894e-07 -8.1452695e-07 -0.0065422951 0 5354500 -0.006542296 -0.006542296 2.3598222e-07 1.1673942e-06 3.4552969e-07 -8.049772e-07 -0.006542296 0 5354600 -0.0065422968 -0.0065422968 2.3253011e-07 1.1522352e-06 3.4099958e-07 -7.9564446e-07 -0.0065422968 0 5354700 -0.0065422976 -0.0065422976 2.2916134e-07 1.1374307e-06 3.365754e-07 -7.8652206e-07 -0.0065422976 0 5354800 -0.0065422984 -0.0065422984 2.2587352e-07 1.1229701e-06 3.3225404e-07 -7.776036e-07 -0.0065422984 0 5354900 -0.0065422993 -0.0065422993 2.2266438e-07 1.1088435e-06 3.2803256e-07 -7.688829e-07 -0.0065422993 0 5355000 -0.0065423001 -0.0065423001 2.1953168e-07 1.095041e-06 3.2390803e-07 -7.60354e-07 -0.0065423001 0 5355100 -0.0065423009 -0.0065423009 2.1647325e-07 1.0815533e-06 3.1987764e-07 -7.5201114e-07 -0.0065423009 0 5355200 -0.0065423017 -0.0065423017 2.1348701e-07 1.0683711e-06 3.159387e-07 -7.4384878e-07 -0.0065423017 0 5355300 -0.0065423024 -0.0065423024 2.105709e-07 1.0554857e-06 3.1208858e-07 -7.3586158e-07 -0.0065423024 0 5355400 -0.0065423032 -0.0065423032 2.0772297e-07 1.0428885e-06 3.0832473e-07 -7.2804435e-07 -0.0065423032 0 5355500 -0.006542304 -0.006542304 2.0494129e-07 1.0305713e-06 3.0464471e-07 -7.2039213e-07 -0.006542304 0 5355600 -0.0065423048 -0.0065423048 2.0222401e-07 1.018526e-06 3.0104612e-07 -7.129001e-07 -0.0065423048 0 5355700 -0.0065423055 -0.0065423055 1.9956932e-07 1.0067449e-06 2.9752666e-07 -7.0556361e-07 -0.0065423055 0 5355800 -0.0065423063 -0.0065423063 1.969755e-07 9.9522055e-07 2.9408411e-07 -6.9837817e-07 -0.0065423063 0 5355900 -0.0065423071 -0.0065423071 1.9444081e-07 9.8394561e-07 2.9071629e-07 -6.9133947e-07 -0.0065423071 0 5356000 -0.0065423078 -0.0065423078 1.9196363e-07 9.729131e-07 2.8742111e-07 -6.8444331e-07 -0.0065423078 0 5356100 -0.0065423086 -0.0065423086 1.8954238e-07 9.6211621e-07 2.8419655e-07 -6.7768563e-07 -0.0065423086 0 5356200 -0.0065423093 -0.0065423093 1.8717548e-07 9.5154836e-07 2.8104065e-07 -6.7106256e-07 -0.0065423093 0 5356300 -0.0065423101 -0.0065423101 1.8486145e-07 9.4120317e-07 2.7795149e-07 -6.6457031e-07 -0.0065423101 0 5356400 -0.0065423108 -0.0065423108 1.8259883e-07 9.3107446e-07 2.7492723e-07 -6.5820521e-07 -0.0065423108 0 5356500 -0.0065423115 -0.0065423115 1.8038621e-07 9.2115627e-07 2.7196611e-07 -6.5196376e-07 -0.0065423115 0 5356600 -0.0065423122 -0.0065423122 1.7822221e-07 9.1144279e-07 2.6906637e-07 -6.4584253e-07 -0.0065423122 0 5356700 -0.006542313 -0.006542313 1.761055e-07 9.019284e-07 2.6622634e-07 -6.3983824e-07 -0.006542313 0 5356800 -0.0065423137 -0.0065423137 1.7403481e-07 8.926077e-07 2.6344442e-07 -6.3394768e-07 -0.0065423137 0 5356900 -0.0065423144 -0.0065423144 1.7200888e-07 8.8347541e-07 2.6071902e-07 -6.2816778e-07 -0.0065423144 0 5357000 -0.0065423151 -0.0065423151 1.7002649e-07 8.7452642e-07 2.5804859e-07 -6.2249555e-07 -0.0065423151 0 5357100 -0.0065423158 -0.0065423158 1.6808646e-07 8.657558e-07 2.554317e-07 -6.169281e-07 -0.0065423158 0 5357200 -0.0065423165 -0.0065423165 1.6618766e-07 8.5715874e-07 2.5286688e-07 -6.1146265e-07 -0.0065423165 0 5357300 -0.0065423172 -0.0065423172 1.6432898e-07 8.4873063e-07 2.5035276e-07 -6.0609646e-07 -0.0065423172 0 5357400 -0.0065423179 -0.0065423179 1.6250933e-07 8.4046696e-07 2.4788799e-07 -6.0082695e-07 -0.0065423179 0 5357500 -0.0065423186 -0.0065423186 1.6072768e-07 8.3236336e-07 2.4547125e-07 -5.9565156e-07 -0.0065423186 0 5357600 -0.0065423193 -0.0065423193 1.5898302e-07 8.2441561e-07 2.431013e-07 -5.9056785e-07 -0.0065423193 0 5357700 -0.0065423199 -0.0065423199 1.5727437e-07 8.1661963e-07 2.407769e-07 -5.8557343e-07 -0.0065423199 0 5357800 -0.0065423206 -0.0065423206 1.5560076e-07 8.0897142e-07 2.3849686e-07 -5.80666e-07 -0.0065423206 0 5357900 -0.0065423213 -0.0065423213 1.5396127e-07 8.0146714e-07 2.3626002e-07 -5.7584334e-07 -0.0065423213 0 5358000 -0.006542322 -0.006542322 1.5235502e-07 7.9410306e-07 2.3406527e-07 -5.7110329e-07 -0.006542322 0 5358100 -0.0065423226 -0.0065423226 1.5078111e-07 7.8687556e-07 2.3191153e-07 -5.6644375e-07 -0.0065423226 0 5358124 -0.0065423228 -0.0065423228 1.504081e-07 7.851609e-07 2.3140062e-07 -5.6533721e-07 -0.0065423228 0 Loop time of 43.0965 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065422195919 -0.00654232277024 -0.00654232277685 Force two-norm initial, final = 1.24411e-05 2.57089e-06 Force max component initial, final = 1.13097e-05 5.13271e-07 Final line search alpha, max atom move = 1 5.13271e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.121 | 39.121 | 39.121 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0271 | 1.0271 | 1.0271 | 0.0 | 2.38 Output | 0.019769 | 0.019769 | 0.019769 | 0.0 | 0.05 Modify | 0.027185 | 0.027185 | 0.027185 | 0.0 | 0.06 Other | | 2.902 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5358124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5358124 -0.0065420308 -0.0065420308 0.00042415727 -0.00031264324 0.00015727143 0.0014278436 -0.0065420308 0 5358200 -0.0065420315 -0.0065420315 3.8649436e-07 -2.1804254e-06 1.701588e-06 1.6383205e-06 -0.0065420315 0 5358300 -0.0065420323 -0.0065420323 3.6497588e-07 1.6433394e-06 4.8864435e-07 -1.0370562e-06 -0.0065420323 0 5358400 -0.0065420332 -0.0065420332 3.5751214e-07 1.6191984e-06 4.7292292e-07 -1.0195849e-06 -0.0065420332 0 5358500 -0.006542034 -0.006542034 3.5025318e-07 1.5885357e-06 4.6392734e-07 -1.0017035e-06 -0.006542034 0 5358600 -0.0065420348 -0.0065420348 3.4319434e-07 1.5587415e-06 4.5520774e-07 -9.8436622e-07 -0.0065420348 0 5358700 -0.0065420356 -0.0065420356 3.3632996e-07 1.5298057e-06 4.4673651e-07 -9.6755234e-07 -0.0065420356 0 5358800 -0.0065420364 -0.0065420364 3.2965448e-07 1.5017001e-06 4.3850559e-07 -9.5124229e-07 -0.0065420364 0 5358900 -0.0065420371 -0.0065420371 3.2316249e-07 1.4743975e-06 4.3050729e-07 -9.3541732e-07 -0.0065420371 0 5359000 -0.0065420379 -0.0065420379 3.1684873e-07 1.4478715e-06 4.2273417e-07 -9.2005946e-07 -0.0065420379 0 5359100 -0.0065420387 -0.0065420387 3.1070806e-07 1.4220967e-06 4.15179e-07 -9.051515e-07 -0.0065420387 0 5359200 -0.0065420394 -0.0065420394 3.0473547e-07 1.3970485e-06 4.0783486e-07 -8.9067698e-07 -0.0065420394 0 5359300 -0.0065420402 -0.0065420402 2.9892609e-07 1.3727034e-06 4.0069498e-07 -8.7662014e-07 -0.0065420402 0 5359400 -0.0065420409 -0.0065420409 2.9327517e-07 1.3490385e-06 3.9375288e-07 -8.6296586e-07 -0.0065420409 0 5359500 -0.0065420417 -0.0065420417 2.877781e-07 1.3260317e-06 3.8700227e-07 -8.4969969e-07 -0.0065420417 0 5359600 -0.0065420424 -0.0065420424 2.8243039e-07 1.3036618e-06 3.8043708e-07 -8.3680771e-07 -0.0065420424 0 5359700 -0.0065420431 -0.0065420431 2.7722767e-07 1.2819082e-06 3.7405145e-07 -8.2427664e-07 -0.0065420431 0 5359800 -0.0065420439 -0.0065420439 2.7216569e-07 1.2607511e-06 3.6783969e-07 -8.1209372e-07 -0.0065420439 0 5359900 -0.0065420446 -0.0065420446 2.6724032e-07 1.2401713e-06 3.6179632e-07 -8.0024671e-07 -0.0065420446 0 5360000 -0.0065420453 -0.0065420453 2.6244755e-07 1.2201505e-06 3.5591604e-07 -7.8872386e-07 -0.0065420453 0 5360100 -0.006542046 -0.006542046 2.5778348e-07 1.2006706e-06 3.5019373e-07 -7.7751391e-07 -0.006542046 0 5360200 -0.0065420467 -0.0065420467 2.5324433e-07 1.1817146e-06 3.4462444e-07 -7.6660601e-07 -0.0065420467 0 5360300 -0.0065420474 -0.0065420474 2.488264e-07 1.1632656e-06 3.3920336e-07 -7.5598981e-07 -0.0065420474 0 5360400 -0.0065420481 -0.0065420481 2.4452614e-07 1.1453078e-06 3.3392589e-07 -7.456553e-07 -0.0065420481 0 5360500 -0.0065420487 -0.0065420487 2.4034007e-07 1.1278256e-06 3.2878754e-07 -7.3559291e-07 -0.0065420487 0 5360600 -0.0065420494 -0.0065420494 2.3626481e-07 1.1108039e-06 3.2378399e-07 -7.2579344e-07 -0.0065420494 0 5360700 -0.0065420501 -0.0065420501 2.3229711e-07 1.0942283e-06 3.1891105e-07 -7.1624801e-07 -0.0065420501 0 5360800 -0.0065420508 -0.0065420508 2.2843378e-07 1.0780848e-06 3.1416468e-07 -7.0694815e-07 -0.0065420508 0 5360900 -0.0065420514 -0.0065420514 2.2467175e-07 1.0623599e-06 3.0954097e-07 -6.9788565e-07 -0.0065420514 0 5361000 -0.0065420521 -0.0065420521 2.2100801e-07 1.0470406e-06 3.0503615e-07 -6.8905267e-07 -0.0065420521 0 5361100 -0.0065420527 -0.0065420527 2.1743969e-07 1.0321141e-06 3.0064656e-07 -6.8044162e-07 -0.0065420527 0 5361200 -0.0065420534 -0.0065420534 2.1396395e-07 1.0175684e-06 2.9636866e-07 -6.7204524e-07 -0.0065420534 0 5361300 -0.006542054 -0.006542054 2.1057808e-07 1.0033917e-06 2.9219904e-07 -6.6385651e-07 -0.006542054 0 5361400 -0.0065420547 -0.0065420547 2.0727941e-07 9.8957257e-07 2.8813438e-07 -6.5586872e-07 -0.0065420547 0 5361500 -0.0065420553 -0.0065420553 2.040654e-07 9.7610002e-07 2.8417151e-07 -6.4807535e-07 -0.0065420553 0 5361600 -0.006542056 -0.006542056 2.0093353e-07 9.6296343e-07 2.8030733e-07 -6.4047018e-07 -0.006542056 0 5361700 -0.0065420566 -0.0065420566 1.9788139e-07 9.501525e-07 2.7653884e-07 -6.3304718e-07 -0.0065420566 0 5361800 -0.0065420572 -0.0065420572 1.9490665e-07 9.3765736e-07 2.7286317e-07 -6.2580057e-07 -0.0065420572 0 5361900 -0.0065420579 -0.0065420579 1.9200703e-07 9.2546836e-07 2.6927749e-07 -6.1872476e-07 -0.0065420579 0 5362000 -0.0065420585 -0.0065420585 1.8918033e-07 9.1357624e-07 2.6577913e-07 -6.1181437e-07 -0.0065420585 0 5362100 -0.0065420591 -0.0065420591 1.8642442e-07 9.0197203e-07 2.6236546e-07 -6.0506424e-07 -0.0065420591 0 5362200 -0.0065420597 -0.0065420597 1.8373721e-07 8.9064704e-07 2.5903395e-07 -5.9846937e-07 -0.0065420597 0 5362300 -0.0065420603 -0.0065420603 1.8111671e-07 8.7959291e-07 2.5578215e-07 -5.9202493e-07 -0.0065420603 0 5362400 -0.0065420609 -0.0065420609 1.7856098e-07 8.6880153e-07 2.526077e-07 -5.8572629e-07 -0.0065420609 0 5362500 -0.0065420615 -0.0065420615 1.7606811e-07 8.5826503e-07 2.4950828e-07 -5.79569e-07 -0.0065420615 0 5362600 -0.0065420621 -0.0065420621 1.7363629e-07 8.4797586e-07 2.4648172e-07 -5.7354871e-07 -0.0065420621 0 5362700 -0.0065420627 -0.0065420627 1.7126373e-07 8.3792666e-07 2.4352583e-07 -5.6766129e-07 -0.0065420627 0 5362800 -0.0065420633 -0.0065420633 1.6894874e-07 8.2811034e-07 2.4063856e-07 -5.6190269e-07 -0.0065420633 0 5362900 -0.0065420639 -0.0065420639 1.6668963e-07 8.1852004e-07 2.3781789e-07 -5.5626905e-07 -0.0065420639 0 5363000 -0.0065420645 -0.0065420645 1.6448478e-07 8.0914911e-07 2.3506188e-07 -5.5075665e-07 -0.0065420645 0 5363100 -0.0065420651 -0.0065420651 1.6233265e-07 7.9999116e-07 2.3236866e-07 -5.4536185e-07 -0.0065420651 0 5363200 -0.0065420656 -0.0065420656 1.6023172e-07 7.9103995e-07 2.2973639e-07 -5.4008119e-07 -0.0065420656 0 5363300 -0.0065420662 -0.0065420662 1.5818049e-07 7.8228948e-07 2.2716331e-07 -5.3491131e-07 -0.0065420662 0 5363400 -0.0065420668 -0.0065420668 1.5617756e-07 7.7373392e-07 2.2464771e-07 -5.2984895e-07 -0.0065420668 0 5363500 -0.0065420674 -0.0065420674 1.5422154e-07 7.6536764e-07 2.2218795e-07 -5.2489098e-07 -0.0065420674 0 5363600 -0.0065420679 -0.0065420679 1.5231109e-07 7.571852e-07 2.1978243e-07 -5.2003436e-07 -0.0065420679 0 5363700 -0.0065420685 -0.0065420685 1.5044492e-07 7.4918133e-07 2.174296e-07 -5.1527618e-07 -0.0065420685 0 5363800 -0.006542069 -0.006542069 1.4862176e-07 7.4135093e-07 2.1512795e-07 -5.106136e-07 -0.006542069 0 5363900 -0.0065420696 -0.0065420696 1.468404e-07 7.3368905e-07 2.1287605e-07 -5.060439e-07 -0.0065420696 0 5364000 -0.0065420702 -0.0065420702 1.4509965e-07 7.2619091e-07 2.1067248e-07 -5.0156443e-07 -0.0065420702 0 5364100 -0.0065420707 -0.0065420707 1.4339837e-07 7.1885189e-07 2.0851587e-07 -4.9717263e-07 -0.0065420707 0 5364200 -0.0065420713 -0.0065420713 1.4173545e-07 7.1166748e-07 2.0640493e-07 -4.9286607e-07 -0.0065420713 0 5364300 -0.0065420718 -0.0065420718 1.401098e-07 7.0463337e-07 2.0433835e-07 -4.8864233e-07 -0.0065420718 0 5364400 -0.0065420723 -0.0065420723 1.3852039e-07 6.9774535e-07 2.0231493e-07 -4.8449911e-07 -0.0065420723 0 5364500 -0.0065420729 -0.0065420729 1.369662e-07 6.9099935e-07 2.0033344e-07 -4.804342e-07 -0.0065420729 0 5364600 -0.0065420734 -0.0065420734 1.3544625e-07 6.8439143e-07 1.9839274e-07 -4.7644543e-07 -0.0065420734 0 5364700 -0.006542074 -0.006542074 1.3395959e-07 6.7791777e-07 1.9649169e-07 -4.725307e-07 -0.006542074 0 5364800 -0.0065420745 -0.0065420745 1.3250529e-07 6.7157466e-07 1.9462922e-07 -4.68688e-07 -0.0065420745 0 5364900 -0.006542075 -0.006542075 1.3108247e-07 6.6535855e-07 1.9280425e-07 -4.649154e-07 -0.006542075 0 5365000 -0.0065420756 -0.0065420756 1.2969026e-07 6.5926596e-07 1.9101579e-07 -4.6121098e-07 -0.0065420756 0 5365100 -0.0065420761 -0.0065420761 1.2832781e-07 6.5329352e-07 1.8926283e-07 -4.5757293e-07 -0.0065420761 0 5365200 -0.0065420766 -0.0065420766 1.269943e-07 6.4743797e-07 1.8754441e-07 -4.5399946e-07 -0.0065420766 0 5365300 -0.0065420771 -0.0065420771 1.2568896e-07 6.4169616e-07 1.8585961e-07 -4.5048889e-07 -0.0065420771 0 5365400 -0.0065420776 -0.0065420776 1.2441101e-07 6.3606503e-07 1.8420751e-07 -4.4703952e-07 -0.0065420776 0 5365500 -0.0065420781 -0.0065420781 1.231597e-07 6.3054163e-07 1.8258726e-07 -4.4364978e-07 -0.0065420781 0 5365600 -0.0065420787 -0.0065420787 1.2193432e-07 6.2512306e-07 1.8099798e-07 -4.4031808e-07 -0.0065420787 0 5365700 -0.0065420792 -0.0065420792 1.2073417e-07 6.1980658e-07 1.7943888e-07 -4.3704295e-07 -0.0065420792 0 5365800 -0.0065420797 -0.0065420797 1.1955857e-07 6.1458945e-07 1.7790916e-07 -4.3382291e-07 -0.0065420797 0 5365900 -0.0065420802 -0.0065420802 1.1840685e-07 6.0946908e-07 1.7640803e-07 -4.3065655e-07 -0.0065420802 0 5366000 -0.0065420807 -0.0065420807 1.172784e-07 6.0444293e-07 1.7493475e-07 -4.2754249e-07 -0.0065420807 0 5366100 -0.0065420812 -0.0065420812 1.1617257e-07 5.9950853e-07 1.734886e-07 -4.2447942e-07 -0.0065420812 0 5366200 -0.0065420817 -0.0065420817 1.1508877e-07 5.946635e-07 1.7206886e-07 -4.2146604e-07 -0.0065420817 0 5366300 -0.0065420822 -0.0065420822 1.1402643e-07 5.8990554e-07 1.7067487e-07 -4.185011e-07 -0.0065420822 0 5366400 -0.0065420827 -0.0065420827 1.1298498e-07 5.8523239e-07 1.6930596e-07 -4.1558342e-07 -0.0065420827 0 5366500 -0.0065420832 -0.0065420832 1.1196386e-07 5.806419e-07 1.6796147e-07 -4.127118e-07 -0.0065420832 0 5366600 -0.0065420837 -0.0065420837 1.1096254e-07 5.7613193e-07 1.666408e-07 -4.0988511e-07 -0.0065420837 0 5366700 -0.0065420841 -0.0065420841 1.0998051e-07 5.7170045e-07 1.6534333e-07 -4.0710224e-07 -0.0065420841 0 5366800 -0.0065420846 -0.0065420846 1.0901727e-07 5.6734549e-07 1.6406848e-07 -4.0436216e-07 -0.0065420846 0 5366900 -0.0065420851 -0.0065420851 1.0807233e-07 5.6306509e-07 1.6281569e-07 -4.0166379e-07 -0.0065420851 0 5367000 -0.0065420856 -0.0065420856 1.0714522e-07 5.5885741e-07 1.6158438e-07 -3.9900614e-07 -0.0065420856 0 5367100 -0.0065420861 -0.0065420861 1.0623547e-07 5.5472063e-07 1.6037404e-07 -3.9638825e-07 -0.0065420861 0 5367200 -0.0065420865 -0.0065420865 1.0534266e-07 5.5065299e-07 1.5918415e-07 -3.9380914e-07 -0.0065420865 0 5367300 -0.006542087 -0.006542087 1.0446634e-07 5.4665278e-07 1.5801418e-07 -3.9126793e-07 -0.006542087 0 5367400 -0.0065420875 -0.0065420875 1.036061e-07 5.4271834e-07 1.5686366e-07 -3.8876372e-07 -0.0065420875 0 5367500 -0.0065420879 -0.0065420879 1.0276152e-07 5.3884807e-07 1.5573212e-07 -3.8629562e-07 -0.0065420879 0 5367600 -0.0065420884 -0.0065420884 1.0193222e-07 5.350404e-07 1.5461908e-07 -3.8386282e-07 -0.0065420884 0 5367700 -0.0065420889 -0.0065420889 1.0111781e-07 5.3129383e-07 1.535241e-07 -3.8146449e-07 -0.0065420889 0 5367800 -0.0065420893 -0.0065420893 1.0031792e-07 5.2760686e-07 1.5244675e-07 -3.7909984e-07 -0.0065420893 0 5367900 -0.0065420898 -0.0065420898 9.9532183e-08 5.2397808e-07 1.5138658e-07 -3.7676811e-07 -0.0065420898 0 5368000 -0.0065420903 -0.0065420903 9.8760255e-08 5.2040609e-07 1.5034322e-07 -3.7446854e-07 -0.0065420903 0 5368100 -0.0065420907 -0.0065420907 9.8001788e-08 5.1688955e-07 1.4931624e-07 -3.7220043e-07 -0.0065420907 0 5368124 -0.0065420908 -0.0065420908 9.7821722e-08 5.1605369e-07 1.4907216e-07 -3.7166068e-07 -0.0065420908 0 Loop time of 43.9008 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654203077996 -0.00654209082451 -0.00654209082906 Force two-norm initial, final = 4.85563e-06 2.13361e-06 Force max component initial, final = 3.77845e-06 4.21608e-07 Final line search alpha, max atom move = 1 4.21608e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.579 | 39.579 | 39.579 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99914 | 0.99914 | 0.99914 | 0.0 | 2.28 Output | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.05 Modify | 0.051634 | 0.051634 | 0.051634 | 0.0 | 0.12 Other | | 3.247 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5368124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5368124 -0.0065426416 -0.0065426416 -0.00080246956 -8.1744364e-06 -0.00028051719 -0.0021187171 -0.0065426416 0 5368200 -0.0065426421 -0.0065426421 -1.8451332e-07 2.689541e-06 2.7334743e-07 -3.5164284e-06 -0.0065426421 0 5368300 -0.0065426426 -0.0065426426 -1.550924e-07 -4.0155527e-07 -1.336708e-07 6.994887e-08 -0.0065426426 0 5368400 -0.006542643 -0.006542643 -1.4894392e-07 -3.8536884e-07 -1.2441952e-07 6.2956594e-08 -0.006542643 0 5368500 -0.0065426434 -0.0065426434 -1.4300281e-07 -3.6551315e-07 -1.1828233e-07 5.4787039e-08 -0.0065426434 0 5368600 -0.0065426438 -0.0065426438 -1.3726003e-07 -3.4629317e-07 -1.123552e-07 4.686828e-08 -0.0065426438 0 5368700 -0.0065426442 -0.0065426442 -1.3170849e-07 -3.2769805e-07 -1.066216e-07 3.919418e-08 -0.0065426442 0 5368800 -0.0065426446 -0.0065426446 -1.2634137e-07 -3.0970738e-07 -1.0107506e-07 3.1758322e-08 -0.0065426446 0 5368900 -0.006542645 -0.006542645 -1.2115213e-07 -2.9230142e-07 -9.570935e-08 2.4554377e-08 -0.006542645 0 5369000 -0.0065426454 -0.0065426454 -1.1613448e-07 -2.754611e-07 -9.0518472e-08 1.7576138e-08 -0.0065426454 0 5369100 -0.0065426458 -0.0065426458 -1.1128237e-07 -2.5916797e-07 -8.5496644e-08 1.0817502e-08 -0.0065426458 0 5369200 -0.0065426462 -0.0065426462 -1.0659e-07 -2.4340421e-07 -8.0638261e-08 4.2724873e-09 -0.0065426462 0 5369300 -0.0065426466 -0.0065426466 -1.0205175e-07 -2.2815257e-07 -7.5937921e-08 -2.0647536e-09 -0.0065426466 0 5369400 -0.0065426469 -0.0065426469 -9.7662275e-08 -2.1339642e-07 -7.1390418e-08 -8.1999911e-09 -0.0065426469 0 5369500 -0.0065426473 -0.0065426473 -9.3416377e-08 -1.9911961e-07 -6.6990704e-08 -1.413882e-08 -0.0065426473 0 5369600 -0.0065426477 -0.0065426477 -8.9309096e-08 -1.853066e-07 -6.273392e-08 -1.9886769e-08 -0.0065426477 0 5369700 -0.0065426481 -0.0065426481 -8.5335639e-08 -1.7194233e-07 -5.8615373e-08 -2.5449213e-08 -0.0065426481 0 5369800 -0.0065426484 -0.0065426484 -8.1491389e-08 -1.5901225e-07 -5.463052e-08 -3.0831402e-08 -0.0065426484 0 5369900 -0.0065426488 -0.0065426488 -7.7771916e-08 -1.4650229e-07 -5.0774982e-08 -3.6038478e-08 -0.0065426488 0 5370000 -0.0065426492 -0.0065426492 -7.4172944e-08 -1.3439886e-07 -4.7044527e-08 -4.1075449e-08 -0.0065426492 0 5370100 -0.0065426495 -0.0065426495 -7.0690356e-08 -1.2268879e-07 -4.3435061e-08 -4.594722e-08 -0.0065426495 0 5370200 -0.0065426499 -0.0065426499 -6.7320205e-08 -1.1135938e-07 -3.9942643e-08 -5.065859e-08 -0.0065426499 0 5370300 -0.0065426503 -0.0065426503 -6.4058656e-08 -1.0039833e-07 -3.6563446e-08 -5.5214194e-08 -0.0065426503 0 5370400 -0.0065426506 -0.0065426506 -6.0902051e-08 -8.9793775e-08 -3.3293808e-08 -5.9618569e-08 -0.0065426506 0 5370500 -0.006542651 -0.006542651 -5.7846833e-08 -7.9534194e-08 -3.0130141e-08 -6.3876165e-08 -0.006542651 0 5370600 -0.0065426513 -0.0065426513 -5.48896e-08 -6.96085e-08 -2.7069018e-08 -6.7991281e-08 -0.0065426513 0 5370700 -0.0065426517 -0.0065426517 -5.2027046e-08 -6.0005912e-08 -2.4107096e-08 -7.1968128e-08 -0.0065426517 0 5370800 -0.006542652 -0.006542652 -4.9256024e-08 -5.0716094e-08 -2.1241187e-08 -7.581079e-08 -0.006542652 0 5370900 -0.0065426524 -0.0065426524 -4.6573463e-08 -4.1728957e-08 -1.8468171e-08 -7.9523261e-08 -0.0065426524 0 5371000 -0.0065426527 -0.0065426527 -4.3976418e-08 -3.3034801e-08 -1.5785058e-08 -8.3109394e-08 -0.0065426527 0 5371100 -0.0065426531 -0.0065426531 -4.1462043e-08 -2.4624224e-08 -1.3188928e-08 -8.6572979e-08 -0.0065426531 0 5371200 -0.0065426534 -0.0065426534 -3.9027612e-08 -1.6488157e-08 -1.0676996e-08 -8.9917682e-08 -0.0065426534 0 5371300 -0.0065426538 -0.0065426538 -3.6670466e-08 -8.6177887e-09 -8.2465424e-09 -9.3147066e-08 -0.0065426538 0 5371400 -0.0065426541 -0.0065426541 -3.4388071e-08 -1.0046557e-09 -5.89496e-09 -9.6264596e-08 -0.0065426541 0 5371500 -0.0065426544 -0.0065426544 -3.2177951e-08 6.3595059e-09 -3.6197078e-09 -9.9273652e-08 -0.0065426544 0 5371600 -0.0065426548 -0.0065426548 -3.0037751e-08 1.3482604e-08 -1.4183466e-09 -1.0217751e-07 -0.0065426548 0 5371700 -0.0065426551 -0.0065426551 -2.7965164e-08 2.0372359e-08 7.1151016e-10 -1.0497936e-07 -0.0065426551 0 5371800 -0.0065426555 -0.0065426555 -2.5957989e-08 2.703618e-08 2.7721288e-09 -1.0768228e-07 -0.0065426555 0 5371900 -0.0065426558 -0.0065426558 -2.4014104e-08 3.348126e-08 4.765726e-09 -1.102893e-07 -0.0065426558 0 5372000 -0.0065426561 -0.0065426561 -2.213142e-08 3.9714591e-08 6.6944553e-09 -1.1280331e-07 -0.0065426561 0 5372100 -0.0065426564 -0.0065426564 -2.0307987e-08 4.5742858e-08 8.5603555e-09 -1.1522717e-07 -0.0065426564 0 5372200 -0.0065426568 -0.0065426568 -1.8541861e-08 5.1572598e-08 1.0365444e-08 -1.1756363e-07 -0.0065426568 0 5372300 -0.0065426571 -0.0065426571 -1.683121e-08 5.7210085e-08 1.2111642e-08 -1.1981536e-07 -0.0065426571 0 5372400 -0.0065426574 -0.0065426574 -1.5174223e-08 6.2661434e-08 1.3800839e-08 -1.2198494e-07 -0.0065426574 0 5372500 -0.0065426578 -0.0065426578 -1.3569192e-08 6.7932517e-08 1.5434825e-08 -1.2407492e-07 -0.0065426578 0 5372600 -0.0065426581 -0.0065426581 -1.2014436e-08 7.3029055e-08 1.7015359e-08 -1.2608772e-07 -0.0065426581 0 5372700 -0.0065426584 -0.0065426584 -1.0508354e-08 7.7956548e-08 1.8544118e-08 -1.2802573e-07 -0.0065426584 0 5372800 -0.0065426587 -0.0065426587 -9.0493838e-09 8.2720332e-08 2.0022757e-08 -1.2989124e-07 -0.0065426587 0 5372900 -0.006542659 -0.006542659 -7.6360267e-09 8.7325582e-08 2.1452843e-08 -1.3168651e-07 -0.006542659 0 5373000 -0.0065426594 -0.0065426594 -6.2668254e-09 9.1777282e-08 2.2835908e-08 -1.3341367e-07 -0.0065426594 0 5373100 -0.0065426597 -0.0065426597 -4.9403778e-09 9.608027e-08 2.4173448e-08 -1.3507485e-07 -0.0065426597 0 5373200 -0.00654266 -0.00654266 -3.6553327e-09 1.0023922e-07 2.5466868e-08 -1.3667208e-07 -0.00654266 0 5373300 -0.0065426603 -0.0065426603 -2.4103768e-09 1.0425864e-07 2.6717574e-08 -1.3820735e-07 -0.0065426603 0 5373400 -0.0065426606 -0.0065426606 -1.2042421e-09 1.0814294e-07 2.7926895e-08 -1.3968256e-07 -0.0065426606 0 5373500 -0.0065426609 -0.0065426609 -3.5701019e-11 1.1189635e-07 2.9096142e-08 -1.4109959e-07 -0.0065426609 0 5373600 -0.0065426612 -0.0065426612 1.0964238e-09 1.1552295e-07 3.0226558e-08 -1.4246024e-07 -0.0065426612 0 5373700 -0.0065426615 -0.0065426615 2.1932714e-09 1.1902673e-07 3.1319347e-08 -1.4376626e-07 -0.0065426615 0 5373800 -0.0065426618 -0.0065426618 3.2559573e-09 1.2241151e-07 3.2375709e-08 -1.4501935e-07 -0.0065426618 0 5373900 -0.0065426622 -0.0065426622 4.2855468e-09 1.2568103e-07 3.3396761e-08 -1.4622115e-07 -0.0065426622 0 5374000 -0.0065426625 -0.0065426625 5.2830706e-09 1.2883887e-07 3.4383607e-08 -1.4737327e-07 -0.0065426625 0 5374100 -0.0065426628 -0.0065426628 6.2495331e-09 1.3188852e-07 3.533732e-08 -1.4847724e-07 -0.0065426628 0 5374200 -0.0065426631 -0.0065426631 7.1858968e-09 1.3483334e-07 3.6258916e-08 -1.4953457e-07 -0.0065426631 0 5374300 -0.0065426634 -0.0065426634 8.0930955e-09 1.376766e-07 3.71494e-08 -1.5054672e-07 -0.0065426634 0 5374400 -0.0065426637 -0.0065426637 8.9720406e-09 1.4042146e-07 3.800974e-08 -1.5151508e-07 -0.0065426637 0 5374500 -0.006542664 -0.006542664 9.8235907e-09 1.4307097e-07 3.8840857e-08 -1.5244105e-07 -0.006542664 0 5374600 -0.0065426643 -0.0065426643 1.0648607e-08 1.4562809e-07 3.9643667e-08 -1.5332594e-07 -0.0065426643 0 5374700 -0.0065426646 -0.0065426646 1.1447906e-08 1.4809569e-07 4.0419042e-08 -1.5417101e-07 -0.0065426646 0 5374800 -0.0065426649 -0.0065426649 1.2222272e-08 1.5047654e-07 4.1167837e-08 -1.5497756e-07 -0.0065426649 0 5374900 -0.0065426652 -0.0065426652 1.2972482e-08 1.5277332e-07 4.1890854e-08 -1.5574673e-07 -0.0065426652 0 5375000 -0.0065426655 -0.0065426655 1.3699258e-08 1.5498863e-07 4.2588896e-08 -1.5647975e-07 -0.0065426655 0 5375100 -0.0065426657 -0.0065426657 1.4403337e-08 1.5712499e-07 4.3262741e-08 -1.5717772e-07 -0.0065426657 0 5375200 -0.006542666 -0.006542666 1.5085394e-08 1.5918482e-07 4.3913109e-08 -1.5784175e-07 -0.006542666 0 5375300 -0.0065426663 -0.0065426663 1.5746121e-08 1.6117052e-07 4.4540746e-08 -1.584729e-07 -0.0065426663 0 5375400 -0.0065426666 -0.0065426666 1.6386149e-08 1.6308433e-07 4.5146335e-08 -1.5907222e-07 -0.0065426666 0 5375500 -0.0065426669 -0.0065426669 1.7006126e-08 1.649285e-07 4.5730562e-08 -1.5964068e-07 -0.0065426669 0 5375600 -0.0065426672 -0.0065426672 1.7606642e-08 1.6670514e-07 4.6294071e-08 -1.6017929e-07 -0.0065426672 0 5375700 -0.0065426675 -0.0065426675 1.8188298e-08 1.6841634e-07 4.6837499e-08 -1.6068895e-07 -0.0065426675 0 5375800 -0.0065426678 -0.0065426678 1.8751646e-08 1.700641e-07 4.7361448e-08 -1.6117061e-07 -0.0065426678 0 5375900 -0.0065426681 -0.0065426681 1.929727e-08 1.7165039e-07 4.7866539e-08 -1.6162512e-07 -0.0065426681 0 5376000 -0.0065426683 -0.0065426683 1.9825674e-08 1.7317706e-07 4.8353319e-08 -1.6205336e-07 -0.0065426683 0 5376100 -0.0065426686 -0.0065426686 2.03374e-08 1.7464597e-07 4.8822362e-08 -1.6245613e-07 -0.0065426686 0 5376200 -0.0065426689 -0.0065426689 2.0832925e-08 1.7605884e-07 4.9274198e-08 -1.6283427e-07 -0.0065426689 0 5376300 -0.0065426692 -0.0065426692 2.1312762e-08 1.7741744e-07 4.970937e-08 -1.6318853e-07 -0.0065426692 0 5376400 -0.0065426695 -0.0065426695 2.1777358e-08 1.787234e-07 5.0128358e-08 -1.6351969e-07 -0.0065426695 0 5376500 -0.0065426698 -0.0065426698 2.2227173e-08 1.7997831e-07 5.0531659e-08 -1.6382845e-07 -0.0065426698 0 5376600 -0.00654267 -0.00654267 2.2662657e-08 1.8118377e-07 5.0919764e-08 -1.6411556e-07 -0.00654267 0 5376700 -0.0065426703 -0.0065426703 2.3084234e-08 1.8234126e-07 5.1293127e-08 -1.6438168e-07 -0.0065426703 0 5376800 -0.0065426706 -0.0065426706 2.3492311e-08 1.8345224e-07 5.1652175e-08 -1.6462748e-07 -0.0065426706 0 5376900 -0.0065426709 -0.0065426709 2.3887285e-08 1.8451812e-07 5.1997357e-08 -1.6485362e-07 -0.0065426709 0 5377000 -0.0065426711 -0.0065426711 2.4269559e-08 1.8554029e-07 5.2329096e-08 -1.6506071e-07 -0.0065426711 0 5377100 -0.0065426714 -0.0065426714 2.4639507e-08 1.8652008e-07 5.2647791e-08 -1.6524935e-07 -0.0065426714 0 5377200 -0.0065426717 -0.0065426717 2.4997482e-08 1.8745877e-07 5.2953836e-08 -1.6542015e-07 -0.0065426717 0 5377300 -0.006542672 -0.006542672 2.5343855e-08 1.883576e-07 5.3247621e-08 -1.6557366e-07 -0.006542672 0 5377400 -0.0065426722 -0.0065426722 2.5678933e-08 1.8921778e-07 5.3529479e-08 -1.6571046e-07 -0.0065426722 0 5377500 -0.0065426725 -0.0065426725 2.6003078e-08 1.9004048e-07 5.379981e-08 -1.6583106e-07 -0.0065426725 0 5377600 -0.0065426728 -0.0065426728 2.6316604e-08 1.9082685e-07 5.4058938e-08 -1.6593598e-07 -0.0065426728 0 5377700 -0.006542673 -0.006542673 2.6619825e-08 1.91578e-07 5.430722e-08 -1.6602574e-07 -0.006542673 0 5377800 -0.0065426733 -0.0065426733 2.6913036e-08 1.9229496e-07 5.4544955e-08 -1.6610081e-07 -0.0065426733 0 5377900 -0.0065426736 -0.0065426736 2.7196536e-08 1.9297879e-07 5.4772479e-08 -1.6616167e-07 -0.0065426736 0 5378000 -0.0065426738 -0.0065426738 2.7470601e-08 1.936305e-07 5.4990087e-08 -1.6620878e-07 -0.0065426738 0 5378100 -0.0065426741 -0.0065426741 2.7735512e-08 1.9425103e-07 5.5198078e-08 -1.6624257e-07 -0.0065426741 0 5378124 -0.0065426742 -0.0065426742 2.7797754e-08 1.9439543e-07 5.5246597e-08 -1.6624876e-07 -0.0065426742 0 Loop time of 43.8732 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065426416351 -0.00654267416591 -0.00654267416855 Force two-norm initial, final = 6.02174e-06 1.62698e-06 Force max component initial, final = 5.6069e-06 3.07834e-07 Final line search alpha, max atom move = 1 3.07834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.246 | 39.246 | 39.246 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94581 | 0.94581 | 0.94581 | 0.0 | 2.16 Output | 0.023686 | 0.023686 | 0.023686 | 0.0 | 0.05 Modify | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.02 Other | | 3.647 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5378124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5378124 -0.0065434552 -0.0065434552 -0.0011249451 0.00092507025 -0.00015472126 -0.0041451844 -0.0065434552 0 5378200 -0.0065434565 -0.0065434565 -7.1196671e-07 7.758096e-06 -2.393978e-06 -7.5000181e-06 -0.0065434565 0 5378300 -0.0065434571 -0.0065434571 -6.5430053e-07 -2.0104555e-06 -6.8235843e-07 7.2991238e-07 -0.0065434571 0 5378400 -0.0065434577 -0.0065434577 -6.3432897e-07 -1.9688717e-06 -6.4854151e-07 7.1442625e-07 -0.0065434577 0 5378500 -0.0065434583 -0.0065434583 -6.1504109e-07 -1.9116384e-06 -6.295181e-07 6.9603327e-07 -0.0065434583 0 5378600 -0.0065434589 -0.0065434589 -5.9641129e-07 -1.8560644e-06 -6.11119e-07 6.7794951e-07 -0.0065434589 0 5378700 -0.0065434595 -0.0065434595 -5.784138e-07 -1.8021411e-06 -5.9328135e-07 6.6018105e-07 -0.0065434595 0 5378800 -0.00654346 -0.00654346 -5.61024e-07 -1.7498176e-06 -5.7598663e-07 6.4273228e-07 -0.00654346 0 5378900 -0.0065434605 -0.0065434605 -5.4421836e-07 -1.6990445e-06 -5.5921709e-07 6.2560651e-07 -0.0065434605 0 5379000 -0.006543461 -0.006543461 -5.2797445e-07 -1.6497738e-06 -5.4295561e-07 6.088061e-07 -0.006543461 0 5379100 -0.0065434615 -0.0065434615 -5.1227076e-07 -1.6019592e-06 -5.2718567e-07 5.9233255e-07 -0.0065434615 0 5379200 -0.006543462 -0.006543462 -4.9708679e-07 -1.5555556e-06 -5.1189129e-07 5.7618654e-07 -0.006543462 0 5379300 -0.0065434624 -0.0065434624 -4.8240288e-07 -1.5105196e-06 -4.970571e-07 5.6036807e-07 -0.0065434624 0 5379400 -0.0065434628 -0.0065434628 -4.6820027e-07 -1.4668091e-06 -4.8266823e-07 5.4487647e-07 -0.0065434628 0 5379500 -0.0065434633 -0.0065434633 -4.5446099e-07 -1.4243831e-06 -4.6871035e-07 5.2971048e-07 -0.0065434633 0 5379600 -0.0065434637 -0.0065434637 -4.411678e-07 -1.3832022e-06 -4.5516958e-07 5.1486833e-07 -0.0065434637 0 5379700 -0.0065434641 -0.0065434641 -4.2830426e-07 -1.343228e-06 -4.4203256e-07 5.0034776e-07 -0.0065434641 0 5379800 -0.0065434645 -0.0065434645 -4.1585458e-07 -1.3044235e-06 -4.2928638e-07 4.8614611e-07 -0.0065434645 0 5379900 -0.0065434648 -0.0065434648 -4.0380365e-07 -1.2667527e-06 -4.1691855e-07 4.7226032e-07 -0.0065434648 0 5380000 -0.0065434652 -0.0065434652 -3.9213698e-07 -1.2301809e-06 -4.0491701e-07 4.5868701e-07 -0.0065434652 0 5380100 -0.0065434655 -0.0065434655 -3.8084068e-07 -1.1946744e-06 -3.9327013e-07 4.4542249e-07 -0.0065434655 0 5380200 -0.0065434659 -0.0065434659 -3.6990144e-07 -1.1602005e-06 -3.8196666e-07 4.3246282e-07 -0.0065434659 0 5380300 -0.0065434662 -0.0065434662 -3.5930648e-07 -1.1267276e-06 -3.7099571e-07 4.1980385e-07 -0.0065434662 0 5380400 -0.0065434665 -0.0065434665 -3.4904356e-07 -1.0942251e-06 -3.603468e-07 4.0744119e-07 -0.0065434665 0 5380500 -0.0065434669 -0.0065434669 -3.3910092e-07 -1.0626633e-06 -3.5000977e-07 3.9537033e-07 -0.0065434669 0 5380600 -0.0065434672 -0.0065434672 -3.2946728e-07 -1.0320136e-06 -3.3997482e-07 3.8358657e-07 -0.0065434672 0 5380700 -0.0065434675 -0.0065434675 -3.2013179e-07 -1.0022481e-06 -3.3023244e-07 3.7208512e-07 -0.0065434675 0 5380800 -0.0065434678 -0.0065434678 -3.1108407e-07 -9.733398e-07 -3.207735e-07 3.6086109e-07 -0.0065434678 0 5380900 -0.0065434681 -0.0065434681 -3.023141e-07 -9.4526271e-07 -3.115891e-07 3.499095e-07 -0.0065434681 0 5381000 -0.0065434683 -0.0065434683 -2.938123e-07 -9.1799149e-07 -3.0267071e-07 3.3922531e-07 -0.0065434683 0 5381100 -0.0065434686 -0.0065434686 -2.8556943e-07 -8.9150168e-07 -2.9401002e-07 3.2880342e-07 -0.0065434686 0 5381200 -0.0065434689 -0.0065434689 -2.7757661e-07 -8.6576955e-07 -2.8559903e-07 3.1863873e-07 -0.0065434689 0 5381300 -0.0065434692 -0.0065434692 -2.6982534e-07 -8.4077213e-07 -2.7742998e-07 3.087261e-07 -0.0065434692 0 5381400 -0.0065434694 -0.0065434694 -2.6230739e-07 -8.1648717e-07 -2.694954e-07 2.9906039e-07 -0.0065434694 0 5381500 -0.0065434697 -0.0065434697 -2.550149e-07 -7.9289312e-07 -2.6178803e-07 2.8963646e-07 -0.0065434697 0 5381600 -0.0065434699 -0.0065434699 -2.4794025e-07 -7.6996906e-07 -2.5430088e-07 2.8044919e-07 -0.0065434699 0 5381700 -0.0065434702 -0.0065434702 -2.4107615e-07 -7.4769481e-07 -2.4702714e-07 2.7149348e-07 -0.0065434702 0 5381800 -0.0065434704 -0.0065434704 -2.3441559e-07 -7.2605076e-07 -2.3996027e-07 2.6276426e-07 -0.0065434704 0 5381900 -0.0065434707 -0.0065434707 -2.2795177e-07 -7.0501792e-07 -2.3309393e-07 2.5425652e-07 -0.0065434707 0 5382000 -0.0065434709 -0.0065434709 -2.216782e-07 -6.845779e-07 -2.2642198e-07 2.4596528e-07 -0.0065434709 0 5382100 -0.0065434711 -0.0065434711 -2.155886e-07 -6.647129e-07 -2.1993847e-07 2.3788558e-07 -0.0065434711 0 5382200 -0.0065434714 -0.0065434714 -2.0967692e-07 -6.4540567e-07 -2.1363767e-07 2.3001258e-07 -0.0065434714 0 5382300 -0.0065434716 -0.0065434716 -2.0393736e-07 -6.2663949e-07 -2.0751402e-07 2.2234144e-07 -0.0065434716 0 5382400 -0.0065434718 -0.0065434718 -1.9836427e-07 -6.0839812e-07 -2.0156213e-07 2.1486744e-07 -0.0065434718 0 5382500 -0.0065434721 -0.0065434721 -1.9295228e-07 -5.9066593e-07 -1.9577679e-07 2.0758588e-07 -0.0065434721 0 5382600 -0.0065434723 -0.0065434723 -1.8769616e-07 -5.7342767e-07 -1.9015295e-07 2.0049216e-07 -0.0065434723 0 5382700 -0.0065434725 -0.0065434725 -1.8259089e-07 -5.5666864e-07 -1.8468576e-07 1.9358173e-07 -0.0065434725 0 5382800 -0.0065434727 -0.0065434727 -1.7763163e-07 -5.4037456e-07 -1.7937048e-07 1.8685014e-07 -0.0065434727 0 5382900 -0.0065434729 -0.0065434729 -1.7281371e-07 -5.2453159e-07 -1.7420253e-07 1.80293e-07 -0.0065434729 0 5383000 -0.0065434731 -0.0065434731 -1.6813262e-07 -5.0912634e-07 -1.6917751e-07 1.7390601e-07 -0.0065434731 0 5383100 -0.0065434733 -0.0065434733 -1.63584e-07 -4.9414584e-07 -1.6429112e-07 1.6768495e-07 -0.0065434733 0 5383200 -0.0065434735 -0.0065434735 -1.5916368e-07 -4.795775e-07 -1.595392e-07 1.6162567e-07 -0.0065434735 0 5383300 -0.0065434737 -0.0065434737 -1.5486759e-07 -4.6540912e-07 -1.5491776e-07 1.557241e-07 -0.0065434737 0 5383400 -0.0065434739 -0.0065434739 -1.5069185e-07 -4.5162892e-07 -1.5042289e-07 1.4997627e-07 -0.0065434739 0 5383500 -0.0065434741 -0.0065434741 -1.4663267e-07 -4.3822544e-07 -1.4605084e-07 1.4437828e-07 -0.0065434741 0 5383600 -0.0065434743 -0.0065434743 -1.4268641e-07 -4.2518756e-07 -1.4179796e-07 1.3892629e-07 -0.0065434743 0 5383700 -0.0065434745 -0.0065434745 -1.3884957e-07 -4.1250459e-07 -1.3766071e-07 1.336166e-07 -0.0065434745 0 5383800 -0.0065434747 -0.0065434747 -1.3511874e-07 -4.0016606e-07 -1.3363567e-07 1.2844552e-07 -0.0065434747 0 5383900 -0.0065434749 -0.0065434749 -1.3149065e-07 -3.8816191e-07 -1.2971955e-07 1.2340951e-07 -0.0065434749 0 5384000 -0.0065434751 -0.0065434751 -1.2796212e-07 -3.7648233e-07 -1.259091e-07 1.1850506e-07 -0.0065434751 0 5384100 -0.0065434753 -0.0065434753 -1.2453012e-07 -3.6511786e-07 -1.2220125e-07 1.1372873e-07 -0.0065434753 0 5384200 -0.0065434754 -0.0065434754 -1.2119169e-07 -3.540593e-07 -1.1859299e-07 1.0907723e-07 -0.0065434754 0 5384300 -0.0065434756 -0.0065434756 -1.1794394e-07 -3.4329772e-07 -1.1508137e-07 1.0454727e-07 -0.0065434756 0 5384400 -0.0065434758 -0.0065434758 -1.1478414e-07 -3.3282453e-07 -1.1166359e-07 1.0013568e-07 -0.0065434758 0 5384500 -0.006543476 -0.006543476 -1.1170962e-07 -3.2263133e-07 -1.083369e-07 9.5839385e-08 -0.006543476 0 5384600 -0.0065434762 -0.0065434762 -1.087178e-07 -3.1271002e-07 -1.0509867e-07 9.1655295e-08 -0.0065434762 0 5384700 -0.0065434763 -0.0065434763 -1.0580618e-07 -3.0305272e-07 -1.0194631e-07 8.7580509e-08 -0.0065434763 0 5384800 -0.0065434765 -0.0065434765 -1.0297236e-07 -2.9365185e-07 -9.8877347e-08 8.3612106e-08 -0.0065434765 0 5384900 -0.0065434767 -0.0065434767 -1.00214e-07 -2.8449996e-07 -9.5889345e-08 7.9747307e-08 -0.0065434767 0 5385000 -0.0065434769 -0.0065434769 -9.7528861e-08 -2.7558993e-07 -9.2979985e-08 7.5983333e-08 -0.0065434769 0 5385100 -0.006543477 -0.006543477 -9.4914747e-08 -2.669148e-07 -9.0146995e-08 7.2317547e-08 -0.006543477 0 5385200 -0.0065434772 -0.0065434772 -9.2369555e-08 -2.5846782e-07 -8.7388173e-08 6.8747326e-08 -0.0065434772 0 5385300 -0.0065434774 -0.0065434774 -8.9891248e-08 -2.5024248e-07 -8.4701404e-08 6.5270139e-08 -0.0065434774 0 5385400 -0.0065434776 -0.0065434776 -8.7477848e-08 -2.4223245e-07 -8.208461e-08 6.1883513e-08 -0.0065434776 0 5385500 -0.0065434777 -0.0065434777 -8.5127449e-08 -2.3443158e-07 -7.9535798e-08 5.8585031e-08 -0.0065434777 0 5385600 -0.0065434779 -0.0065434779 -8.2838199e-08 -2.2683392e-07 -7.7053032e-08 5.5372353e-08 -0.0065434779 0 5385700 -0.0065434781 -0.0065434781 -8.0608317e-08 -2.194337e-07 -7.4634441e-08 5.2243195e-08 -0.0065434781 0 5385800 -0.0065434782 -0.0065434782 -7.8436062e-08 -2.1222533e-07 -7.2278176e-08 4.9195323e-08 -0.0065434782 0 5385900 -0.0065434784 -0.0065434784 -7.6319783e-08 -2.052034e-07 -6.9982513e-08 4.6226562e-08 -0.0065434784 0 5386000 -0.0065434786 -0.0065434786 -7.4257816e-08 -1.9836258e-07 -6.7745687e-08 4.3334822e-08 -0.0065434786 0 5386100 -0.0065434787 -0.0065434787 -7.2248631e-08 -1.9169783e-07 -6.5566087e-08 4.0518026e-08 -0.0065434787 0 5386200 -0.0065434789 -0.0065434789 -7.0290687e-08 -1.8520419e-07 -6.3442075e-08 3.7774202e-08 -0.0065434789 0 5386300 -0.006543479 -0.006543479 -6.8382511e-08 -1.7887682e-07 -6.1372091e-08 3.5101378e-08 -0.006543479 0 5386400 -0.0065434792 -0.0065434792 -6.6522679e-08 -1.7271108e-07 -5.9354625e-08 3.2497671e-08 -0.0065434792 0 5386500 -0.0065434794 -0.0065434794 -6.4709821e-08 -1.6670248e-07 -5.7388218e-08 2.9961234e-08 -0.0065434794 0 5386600 -0.0065434795 -0.0065434795 -6.2942587e-08 -1.6084661e-07 -5.547143e-08 2.7490279e-08 -0.0065434795 0 5386700 -0.0065434797 -0.0065434797 -6.1219681e-08 -1.5513921e-07 -5.360289e-08 2.5083057e-08 -0.0065434797 0 5386800 -0.0065434798 -0.0065434798 -5.9539857e-08 -1.4957618e-07 -5.1781263e-08 2.2737871e-08 -0.0065434798 0 5386900 -0.00654348 -0.00654348 -5.7901886e-08 -1.4415348e-07 -5.0005229e-08 2.0453049e-08 -0.00654348 0 5387000 -0.0065434801 -0.0065434801 -5.6304609e-08 -1.3886727e-07 -4.8273558e-08 1.8227007e-08 -0.0065434801 0 5387100 -0.0065434803 -0.0065434803 -5.4746862e-08 -1.3371377e-07 -4.6585e-08 1.6058181e-08 -0.0065434803 0 5387200 -0.0065434804 -0.0065434804 -5.3227552e-08 -1.2868932e-07 -4.4938383e-08 1.3945043e-08 -0.0065434804 0 5387300 -0.0065434806 -0.0065434806 -5.1745603e-08 -1.2379036e-07 -4.3332552e-08 1.1886107e-08 -0.0065434806 0 5387400 -0.0065434808 -0.0065434808 -5.0299975e-08 -1.1901347e-07 -4.1766395e-08 9.879941e-09 -0.0065434808 0 5387500 -0.0065434809 -0.0065434809 -4.8889655e-08 -1.1435531e-07 -4.0238813e-08 7.9251547e-09 -0.0065434809 0 5387600 -0.0065434811 -0.0065434811 -4.7513676e-08 -1.0981262e-07 -3.8748763e-08 6.0203586e-09 -0.0065434811 0 5387700 -0.0065434812 -0.0065434812 -4.6171094e-08 -1.0538229e-07 -3.7295245e-08 4.1642506e-09 -0.0065434812 0 5387800 -0.0065434814 -0.0065434814 -4.4860974e-08 -1.0106122e-07 -3.587724e-08 2.3555351e-09 -0.0065434814 0 5387900 -0.0065434815 -0.0065434815 -4.3582439e-08 -9.6846487e-08 -3.44938e-08 5.9296915e-10 -0.0065434815 0 5388000 -0.0065434817 -0.0065434817 -4.2334613e-08 -9.2735181e-08 -3.3143982e-08 -1.1246759e-09 -0.0065434817 0 5388100 -0.0065434818 -0.0065434818 -4.1116679e-08 -8.8724544e-08 -3.18269e-08 -2.798593e-09 -0.0065434818 0 5388124 -0.0065434818 -0.0065434818 -4.0828732e-08 -8.7776668e-08 -3.1515577e-08 -3.1939518e-09 -0.0065434818 0 Loop time of 43.8611 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654345517981 -0.00654348183809 -0.00654348183957 Force two-norm initial, final = 1.155e-05 1.21537e-06 Force max component initial, final = 1.09691e-05 2.41387e-07 Final line search alpha, max atom move = 1 2.41387e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98669 | 0.98669 | 0.98669 | 0.0 | 2.25 Output | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.01 Modify | 0.092404 | 0.092404 | 0.092404 | 0.0 | 0.21 Other | | 3.205 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5388124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5388124 -0.0065449096 -0.0065449096 -0.0020634785 0.0013584003 -0.00078363605 -0.0067651999 -0.0065449096 0 5388200 -0.0065449128 -0.0065449128 -1.3029721e-06 1.4586288e-05 -6.65456e-06 -1.1840645e-05 -0.0065449128 0 5388300 -0.0065449143 -0.0065449143 -1.2069929e-06 -3.4156785e-06 -1.2993355e-06 1.0940353e-06 -0.0065449143 0 5388400 -0.0065449157 -0.0065449157 -1.1715111e-06 -3.3609999e-06 -1.2358775e-06 1.0823441e-06 -0.0065449157 0 5388500 -0.0065449171 -0.0065449171 -1.1372784e-06 -3.2739986e-06 -1.2031911e-06 1.0653543e-06 -0.0065449171 0 5388600 -0.0065449183 -0.0065449183 -1.1042493e-06 -3.1893636e-06 -1.171557e-06 1.0481727e-06 -0.0065449183 0 5388700 -0.0065449196 -0.0065449196 -1.0723737e-06 -3.1071133e-06 -1.1408545e-06 1.0308465e-06 -0.0065449196 0 5388800 -0.0065449207 -0.0065449207 -1.0416043e-06 -3.0271778e-06 -1.1110533e-06 1.0134182e-06 -0.0065449207 0 5388900 -0.0065449219 -0.0065449219 -1.0118958e-06 -2.9494893e-06 -1.0821245e-06 9.9592651e-07 -0.0065449219 0 5389000 -0.0065449229 -0.0065449229 -9.83205e-07 -2.8739817e-06 -1.0540403e-06 9.7840694e-07 -0.0065449229 0 5389100 -0.0065449239 -0.0065449239 -9.5549099e-07 -2.800591e-06 -1.0267736e-06 9.6089169e-07 -0.0065449239 0 5389200 -0.0065449249 -0.0065449249 -9.2871461e-07 -2.7292552e-06 -1.0002987e-06 9.4341005e-07 -0.0065449249 0 5389300 -0.0065449258 -0.0065449258 -9.0283855e-07 -2.659914e-06 -9.7459025e-07 9.259886e-07 -0.0065449258 0 5389400 -0.0065449267 -0.0065449267 -8.7782725e-07 -2.5925089e-06 -9.4962422e-07 9.0865137e-07 -0.0065449267 0 5389500 -0.0065449276 -0.0065449276 -8.5364676e-07 -2.5269832e-06 -9.253772e-07 8.9142011e-07 -0.0065449276 0 5389600 -0.0065449284 -0.0065449284 -8.302647e-07 -2.4632819e-06 -9.0182661e-07 8.7431436e-07 -0.0065449284 0 5389700 -0.0065449292 -0.0065449292 -8.0765015e-07 -2.4013515e-06 -8.7895066e-07 8.5735169e-07 -0.0065449292 0 5389800 -0.0065449299 -0.0065449299 -7.8577357e-07 -2.3411402e-06 -8.5672828e-07 8.4054779e-07 -0.0065449299 0 5389900 -0.0065449306 -0.0065449306 -7.6460677e-07 -2.2825979e-06 -8.3513913e-07 8.2391669e-07 -0.0065449306 0 5390000 -0.0065449313 -0.0065449313 -7.4412277e-07 -2.2256756e-06 -8.1416353e-07 8.0747079e-07 -0.0065449313 0 5390100 -0.006544932 -0.006544932 -7.2429582e-07 -2.170326e-06 -7.9378249e-07 7.9122108e-07 -0.006544932 0 5390200 -0.0065449326 -0.0065449326 -7.0510127e-07 -2.1165033e-06 -7.7397765e-07 7.7517718e-07 -0.0065449326 0 5390300 -0.0065449332 -0.0065449332 -6.8651557e-07 -2.0641629e-06 -7.5473126e-07 7.5934745e-07 -0.0065449332 0 5390400 -0.0065449338 -0.0065449338 -6.6851617e-07 -2.0132616e-06 -7.3602613e-07 7.4373917e-07 -0.0065449338 0 5390500 -0.0065449344 -0.0065449344 -6.5108149e-07 -1.9637573e-06 -7.1784568e-07 7.2835852e-07 -0.0065449344 0 5390600 -0.0065449349 -0.0065449349 -6.3419086e-07 -1.9156094e-06 -7.0017386e-07 7.1321074e-07 -0.0065449349 0 5390700 -0.0065449354 -0.0065449354 -6.1782449e-07 -1.8687785e-06 -6.8299514e-07 6.9830017e-07 -0.0065449354 0 5390800 -0.0065449359 -0.0065449359 -6.0196346e-07 -1.8232262e-06 -6.6629452e-07 6.8363033e-07 -0.0065449359 0 5390900 -0.0065449364 -0.0065449364 -5.8658959e-07 -1.7789153e-06 -6.5005746e-07 6.6920401e-07 -0.0065449364 0 5391000 -0.0065449369 -0.0065449369 -5.7168547e-07 -1.7358098e-06 -6.3426991e-07 6.5502333e-07 -0.0065449369 0 5391100 -0.0065449373 -0.0065449373 -5.5723442e-07 -1.6938747e-06 -6.1891829e-07 6.4108975e-07 -0.0065449373 0 5391200 -0.0065449378 -0.0065449378 -5.4322045e-07 -1.6530761e-06 -6.0398943e-07 6.2740417e-07 -0.0065449378 0 5391300 -0.0065449382 -0.0065449382 -5.2962818e-07 -1.6133809e-06 -5.8947062e-07 6.13967e-07 -0.0065449382 0 5391400 -0.0065449386 -0.0065449386 -5.1644289e-07 -1.5747573e-06 -5.7534951e-07 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1.510286e-07 -0.0065449511 0 5397800 -0.0065449512 -0.0065449512 -1.2896645e-07 -3.9059145e-07 -1.4413825e-07 1.4783035e-07 -0.0065449512 0 5397900 -0.0065449514 -0.0065449514 -1.265765e-07 -3.8304306e-07 -1.4138834e-07 1.447019e-07 -0.0065449514 0 5398000 -0.0065449515 -0.0065449515 -1.2424021e-07 -3.7566283e-07 -1.3869937e-07 1.4164157e-07 -0.0065449515 0 5398100 -0.0065449516 -0.0065449516 -1.2195615e-07 -3.6844637e-07 -1.3606976e-07 1.3864767e-07 -0.0065449516 0 5398124 -0.0065449516 -0.0065449516 -1.2141559e-07 -3.6673831e-07 -1.3544731e-07 1.3793885e-07 -0.0065449516 0 Loop time of 43.8979 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065449095982 -0.00654495158797 -0.006544951589 Force two-norm initial, final = 1.88054e-05 1.01569e-06 Force max component initial, final = 1.79008e-05 1.833e-07 Final line search alpha, max atom move = 1 1.833e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.829 | 39.829 | 39.829 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0319 | 1.0319 | 1.0319 | 0.0 | 2.35 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.067781 | 0.067781 | 0.067781 | 0.0 | 0.15 Other | | 2.946 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398124 -0.0065467522 -0.0065467522 -0.0025866824 0.00218545 -0.00099407432 -0.0089514229 -0.0065467522 0 5398200 -0.006546758 -0.006546758 -1.8247231e-06 2.1991708e-05 -1.0822829e-05 -1.6643048e-05 -0.006546758 0 5398300 -0.0065467608 -0.0065467608 -1.7013321e-06 -4.2801297e-06 -1.9205221e-06 1.0966556e-06 -0.0065467608 0 5398400 -0.0065467634 -0.0065467634 -1.652182e-06 -4.2274754e-06 -1.8286216e-06 1.0995509e-06 -0.0065467634 0 5398500 -0.0065467659 -0.0065467659 -1.6047962e-06 -4.1253137e-06 -1.7832202e-06 1.0941453e-06 -0.0065467659 0 5398600 -0.0065467683 -0.0065467683 -1.5591081e-06 -4.0257771e-06 -1.7392447e-06 1.0876974e-06 -0.0065467683 0 5398700 -0.0065467705 -0.0065467705 -1.5150454e-06 -3.9289247e-06 -1.6965195e-06 1.080308e-06 -0.0065467705 0 5398800 -0.0065467727 -0.0065467727 -1.4725389e-06 -3.8346814e-06 -1.655005e-06 1.0720698e-06 -0.0065467727 0 5398900 -0.0065467748 -0.0065467748 -1.431523e-06 -3.7429739e-06 -1.6146635e-06 1.0630683e-06 -0.0065467748 0 5399000 -0.0065467768 -0.0065467768 -1.3919354e-06 -3.653731e-06 -1.5754583e-06 1.0533831e-06 -0.0065467768 0 5399100 -0.0065467787 -0.0065467787 -1.3537166e-06 -3.5668833e-06 -1.5373545e-06 1.0430879e-06 -0.0065467787 0 5399200 -0.0065467805 -0.0065467805 -1.3168102e-06 -3.4823638e-06 -1.5003178e-06 1.0322509e-06 -0.0065467805 0 5399300 -0.0065467822 -0.0065467822 -1.2811624e-06 -3.400107e-06 -1.4643155e-06 1.0209354e-06 -0.0065467822 0 5399400 -0.0065467839 -0.0065467839 -1.2467218e-06 -3.3200494e-06 -1.4293159e-06 1.0091998e-06 -0.0065467839 0 5399500 -0.0065467855 -0.0065467855 -1.2134399e-06 -3.2421295e-06 -1.3952883e-06 9.9709815e-07 -0.0065467855 0 5399600 -0.006546787 -0.006546787 -1.18127e-06 -3.1662873e-06 -1.362203e-06 9.846804e-07 -0.006546787 0 5399700 -0.0065467884 -0.0065467884 -1.1501678e-06 -3.0924645e-06 -1.3300315e-06 9.7199264e-07 -0.0065467884 0 5399800 -0.0065467898 -0.0065467898 -1.1200911e-06 -3.0206046e-06 -1.298746e-06 9.5907742e-07 -0.0065467898 0 5399900 -0.0065467912 -0.0065467912 -1.0909996e-06 -2.9506527e-06 -1.2683199e-06 9.459739e-07 -0.0065467912 0 5400000 -0.0065467925 -0.0065467925 -1.0628547e-06 -2.8825553e-06 -1.2387272e-06 9.327182e-07 -0.0065467925 0 5400100 -0.0065467937 -0.0065467937 -1.0356199e-06 -2.8162605e-06 -1.2099428e-06 9.1934351e-07 -0.0065467937 0 5400200 -0.0065467949 -0.0065467949 -1.0092601e-06 -2.7517179e-06 -1.1819427e-06 9.0588031e-07 -0.0065467949 0 5400300 -0.006546796 -0.006546796 -9.8374177e-07 -2.6888786e-06 -1.1547033e-06 8.923566e-07 -0.006546796 0 5400400 -0.0065467971 -0.0065467971 -9.5903296e-07 -2.6276948e-06 -1.1282021e-06 8.7879803e-07 -0.0065467971 0 5400500 -0.0065467982 -0.0065467982 -9.3510313e-07 -2.5681205e-06 -1.102417e-06 8.6522807e-07 -0.0065467982 0 5400600 -0.0065467992 -0.0065467992 -9.1192309e-07 -2.5101106e-06 -1.0773268e-06 8.5166817e-07 -0.0065467992 0 5400700 -0.0065468002 -0.0065468002 -8.8946488e-07 -2.4536215e-06 -1.0529111e-06 8.3813792e-07 -0.0065468002 0 5400800 -0.0065468011 -0.0065468011 -8.677018e-07 -2.3986107e-06 -1.0291498e-06 8.2465515e-07 -0.0065468011 0 5400900 -0.006546802 -0.006546802 -8.4660832e-07 -2.3450371e-06 -1.0060238e-06 8.1123601e-07 -0.006546802 0 5401000 -0.0065468029 -0.0065468029 -8.2615993e-07 -2.2928606e-06 -9.8351444e-07 7.9789524e-07 -0.0065468029 0 5401100 -0.0065468037 -0.0065468037 -8.0633326e-07 -2.2420423e-06 -9.6160359e-07 7.8464607e-07 -0.0065468037 0 5401200 -0.0065468045 -0.0065468045 -7.8710586e-07 -2.1925443e-06 -9.4027379e-07 7.7150053e-07 -0.0065468045 0 5401300 -0.0065468053 -0.0065468053 -7.6845624e-07 -2.14433e-06 -9.195081e-07 7.5846937e-07 -0.0065468053 0 5401400 -0.0065468061 -0.0065468061 -7.5036382e-07 -2.0973636e-06 -8.9929011e-07 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4.5922238e-07 -0.0065468196 0 5404200 -0.00654682 -0.00654682 -4.07712e-07 -1.1716484e-06 -5.0251002e-07 4.5102239e-07 -0.00654682 0 5404300 -0.0065468203 -0.0065468203 -3.9967649e-07 -1.1491251e-06 -4.928867e-07 4.4298236e-07 -0.0065468203 0 5404400 -0.0065468206 -0.0065468206 -3.9184642e-07 -1.1271436e-06 -4.8349564e-07 4.3510001e-07 -0.0065468206 0 5404500 -0.0065468209 -0.0065468209 -3.8421557e-07 -1.1056893e-06 -4.7433049e-07 4.2737307e-07 -0.0065468209 0 5404600 -0.0065468212 -0.0065468212 -3.7677793e-07 -1.0847479e-06 -4.6538507e-07 4.1979916e-07 -0.0065468212 0 5404700 -0.0065468215 -0.0065468215 -3.6952775e-07 -1.0643057e-06 -4.5665343e-07 4.123759e-07 -0.0065468215 0 5404800 -0.0065468218 -0.0065468218 -3.6245939e-07 -1.0443493e-06 -4.4812974e-07 4.0510089e-07 -0.0065468218 0 5404900 -0.0065468221 -0.0065468221 -3.5556748e-07 -1.0248657e-06 -4.3980837e-07 3.9797167e-07 -0.0065468221 0 5405000 -0.0065468224 -0.0065468224 -3.4884677e-07 -1.0058423e-06 -4.3168386e-07 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-0.0065468264 0 5406900 -0.0065468266 -0.0065468266 -2.4787155e-07 -7.1737237e-07 -3.084856e-07 2.8224333e-07 -0.0065468266 0 5407000 -0.0065468268 -0.0065468268 -2.4370753e-07 -7.0537907e-07 -3.033618e-07 2.7761828e-07 -0.0065468268 0 5407100 -0.006546827 -0.006546827 -2.3963721e-07 -6.9364908e-07 -2.983502e-07 2.7308764e-07 -0.006546827 0 5407200 -0.0065468271 -0.0065468271 -2.3565806e-07 -6.8217565e-07 -2.934479e-07 2.6864936e-07 -0.0065468271 0 5407300 -0.0065468273 -0.0065468273 -2.3176762e-07 -6.7095221e-07 -2.8865211e-07 2.6430145e-07 -0.0065468273 0 5407400 -0.0065468275 -0.0065468275 -2.2796349e-07 -6.5997237e-07 -2.8396007e-07 2.6004195e-07 -0.0065468275 0 5407500 -0.0065468277 -0.0065468277 -2.2424337e-07 -6.4922991e-07 -2.7936914e-07 2.5586895e-07 -0.0065468277 0 5407600 -0.0065468278 -0.0065468278 -2.2060501e-07 -6.3871881e-07 -2.7487675e-07 2.5178054e-07 -0.0065468278 0 5407700 -0.006546828 -0.006546828 -2.1704623e-07 -6.2843319e-07 -2.704804e-07 2.4777489e-07 -0.006546828 0 5407800 -0.0065468281 -0.0065468281 -2.1356495e-07 -6.1836734e-07 -2.6617765e-07 2.4385014e-07 -0.0065468281 0 5407900 -0.0065468283 -0.0065468283 -2.1015909e-07 -6.0851571e-07 -2.6196612e-07 2.4000455e-07 -0.0065468283 0 5408000 -0.0065468284 -0.0065468284 -2.0682668e-07 -5.9887288e-07 -2.578435e-07 2.3623635e-07 -0.0065468284 0 5408100 -0.0065468286 -0.0065468286 -2.035658e-07 -5.8943365e-07 -2.5380758e-07 2.3254382e-07 -0.0065468286 0 5408124 -0.0065468286 -0.0065468286 -2.0279363e-07 -5.8719795e-07 -2.5285162e-07 2.3166869e-07 -0.0065468286 0 Loop time of 43.9345 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654675215736 -0.0065468286316 -0.0065468286331 Force two-norm initial, final = 2.51114e-05 1.22146e-06 Force max component initial, final = 2.36818e-05 2.64527e-07 Final line search alpha, max atom move = 1 2.64527e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0658 | 1.0658 | 1.0658 | 0.0 | 2.43 Output | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 0.01 Modify | 0.051665 | 0.051665 | 0.051665 | 0.0 | 0.12 Other | | 3.256 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5408124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5408124 -0.006549176 -0.006549176 -0.0033554764 0.0021911612 -0.0012944798 -0.01096311 -0.006549176 0 5408200 -0.0065491849 -0.0065491849 -2.3100338e-06 2.5334806e-05 -1.1508771e-05 -2.0756137e-05 -0.0065491849 0 5408300 -0.0065491893 -0.0065491893 -2.1567527e-06 -4.6884436e-06 -2.5980762e-06 8.1626158e-07 -0.0065491893 0 5408400 -0.0065491935 -0.0065491935 -2.0949749e-06 -4.6377054e-06 -2.4883083e-06 8.410889e-07 -0.0065491935 0 5408500 -0.0065491976 -0.0065491976 -2.0354617e-06 -4.5312351e-06 -2.4296367e-06 8.5448665e-07 -0.0065491976 0 5408600 -0.0065492014 -0.0065492014 -1.9781177e-06 -4.4273906e-06 -2.372723e-06 8.6576046e-07 -0.0065492014 0 5408700 -0.0065492052 -0.0065492052 -1.9228482e-06 -4.326248e-06 -2.3173695e-06 8.7507304e-07 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-0.0065492894 0 5414200 -0.00654929 -0.00654929 -5.4241835e-07 -1.3868805e-06 -7.3751591e-07 4.9714134e-07 -0.00654929 0 5414300 -0.0065492906 -0.0065492906 -5.3237895e-07 -1.3621264e-06 -7.2438819e-07 4.8937769e-07 -0.0065492906 0 5414400 -0.0065492912 -0.0065492912 -5.2259243e-07 -1.337948e-06 -7.1156708e-07 4.8173776e-07 -0.0065492912 0 5414500 -0.0065492918 -0.0065492918 -5.130511e-07 -1.3143302e-06 -6.9904446e-07 4.7422137e-07 -0.0065492918 0 5414600 -0.0065492924 -0.0065492924 -5.0374757e-07 -1.2912585e-06 -6.8681244e-07 4.6682826e-07 -0.0065492924 0 5414700 -0.0065492929 -0.0065492929 -4.946747e-07 -1.2687187e-06 -6.7486334e-07 4.5955792e-07 -0.0065492929 0 5414800 -0.0065492935 -0.0065492935 -4.8582556e-07 -1.2466968e-06 -6.6318968e-07 4.5240976e-07 -0.0065492935 0 5414900 -0.006549294 -0.006549294 -4.7719352e-07 -1.2251794e-06 -6.5178422e-07 4.4538306e-07 -0.006549294 0 5415000 -0.0065492945 -0.0065492945 -4.6877214e-07 -1.2041535e-06 -6.4063992e-07 4.3847696e-07 -0.0065492945 0 5415100 -0.006549295 -0.006549295 -4.6055523e-07 -1.1836063e-06 -6.2974994e-07 4.316905e-07 -0.006549295 0 5415200 -0.0065492955 -0.0065492955 -4.5253676e-07 -1.1635254e-06 -6.1910759e-07 4.2502266e-07 -0.0065492955 0 5415300 -0.006549296 -0.006549296 -4.4471095e-07 -1.1438987e-06 -6.0870642e-07 4.184723e-07 -0.006549296 0 5415400 -0.0065492965 -0.0065492965 -4.3707221e-07 -1.1247147e-06 -5.9854017e-07 4.120382e-07 -0.0065492965 0 5415500 -0.006549297 -0.006549297 -4.2961513e-07 -1.1059618e-06 -5.8860269e-07 4.057191e-07 -0.006549297 0 5415600 -0.0065492975 -0.0065492975 -4.2233445e-07 -1.087629e-06 -5.7888805e-07 3.9951367e-07 -0.0065492975 0 5415700 -0.0065492979 -0.0065492979 -4.1522514e-07 -1.0697054e-06 -5.6939048e-07 3.934205e-07 -0.0065492979 0 5415800 -0.0065492984 -0.0065492984 -4.0828231e-07 -1.0521807e-06 -5.6010437e-07 3.8743818e-07 -0.0065492984 0 5415900 -0.0065492988 -0.0065492988 -4.0150122e-07 -1.0350446e-06 -5.5102425e-07 3.8156522e-07 -0.0065492988 0 5416000 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-0.0065493058 -0.0065493058 -2.9809863e-07 -7.7156489e-07 -4.1138713e-07 2.8865613e-07 -0.0065493058 0 5417900 -0.0065493061 -0.0065493061 -2.9376108e-07 -7.6043447e-07 -4.0548567e-07 2.8463691e-07 -0.0065493061 0 5418000 -0.0065493064 -0.0065493064 -2.8951434e-07 -7.4953208e-07 -3.9970475e-07 2.8069381e-07 -0.0065493064 0 5418100 -0.0065493067 -0.0065493067 -2.8535607e-07 -7.3885212e-07 -3.9404141e-07 2.7682533e-07 -0.0065493067 0 5418124 -0.0065493068 -0.0065493068 -2.8437099e-07 -7.3632142e-07 -3.9269938e-07 2.7590782e-07 -0.0065493068 0 Loop time of 43.8771 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654917601551 -0.00654930678106 -0.00654930678404 Force two-norm initial, final = 3.05497e-05 1.72643e-06 Force max component initial, final = 2.8998e-05 4.28931e-07 Final line search alpha, max atom move = 1 4.28931e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.426 | 39.426 | 39.426 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1144 | 1.1144 | 1.1144 | 0.0 | 2.54 Output | 0.023945 | 0.023945 | 0.023945 | 0.0 | 0.05 Modify | 0.092591 | 0.092591 | 0.092591 | 0.0 | 0.21 Other | | 3.22 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5418124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5418124 -0.0065521136 -0.0065521136 -0.0039819413 0.0022537016 -0.0016900296 -0.012509496 -0.0065521136 0 5418200 -0.0065521254 -0.0065521254 -2.6652861e-06 2.9901178e-05 -1.3623957e-05 -2.4273079e-05 -0.0065521254 0 5418300 -0.0065521317 -0.0065521317 -2.4915004e-06 -4.4832726e-06 -3.3163923e-06 3.2516369e-07 -0.0065521317 0 5418400 -0.0065521376 -0.0065521376 -2.4206504e-06 -4.4500166e-06 -3.1861151e-06 3.7418056e-07 -0.0065521376 0 5418500 -0.0065521434 -0.0065521434 -2.352439e-06 -4.3518147e-06 -3.1144012e-06 4.0889899e-07 -0.0065521434 0 5418600 -0.0065521489 -0.0065521489 -2.2867476e-06 -4.2559456e-06 -3.0447499e-06 4.4045284e-07 -0.0065521489 0 5418700 -0.0065521541 -0.0065521541 -2.2234643e-06 -4.162516e-06 -2.9769355e-06 4.690585e-07 -0.0065521541 0 5418800 -0.0065521592 -0.0065521592 -2.1624832e-06 -4.0714603e-06 -2.9109041e-06 4.9491465e-07 -0.0065521592 0 5418900 -0.0065521641 -0.0065521641 -2.1037035e-06 -3.9827141e-06 -2.846604e-06 5.1820763e-07 -0.0065521641 0 5419000 -0.0065521688 -0.0065521688 -2.0470294e-06 -3.8962152e-06 -2.7839851e-06 5.3911222e-07 -0.0065521688 0 5419100 -0.0065521732 -0.0065521732 -1.9923699e-06 -3.8119031e-06 -2.722999e-06 5.5779226e-07 -0.0065521732 0 5419200 -0.0065521776 -0.0065521776 -1.9396388e-06 -3.7297188e-06 -2.663599e-06 5.7440141e-07 -0.0065521776 0 5419300 -0.0065521817 -0.0065521817 -1.8887538e-06 -3.6496053e-06 -2.6057398e-06 5.8908371e-07 -0.0065521817 0 5419400 -0.0065521857 -0.0065521857 -1.8396368e-06 -3.5715071e-06 -2.5493775e-06 6.0197417e-07 -0.0065521857 0 5419500 -0.0065521896 -0.0065521896 -1.7922135e-06 -3.4953703e-06 -2.4944695e-06 6.1319934e-07 -0.0065521896 0 5419600 -0.0065521933 -0.0065521933 -1.7464132e-06 -3.4211425e-06 -2.4409749e-06 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4.594372e-07 -0.0065522812 0 5424200 -0.0065522822 -0.0065522822 -6.5181528e-07 -1.407141e-06 -1.0013578e-06 4.530529e-07 -0.0065522822 0 5424300 -0.0065522832 -0.0065522832 -6.4037753e-07 -1.3833834e-06 -9.8448105e-07 4.4673188e-07 -0.0065522832 0 5424400 -0.0065522842 -0.0065522842 -6.292244e-07 -1.360163e-06 -9.6798719e-07 4.4047697e-07 -0.0065522842 0 5424500 -0.0065522852 -0.0065522852 -6.1834718e-07 -1.337466e-06 -9.5186632e-07 4.3429072e-07 -0.0065522852 0 5424600 -0.0065522861 -0.0065522861 -6.0773751e-07 -1.315279e-06 -9.3610886e-07 4.2817535e-07 -0.0065522861 0 5424700 -0.0065522871 -0.0065522871 -5.9738732e-07 -1.2935893e-06 -9.207055e-07 4.2213279e-07 -0.0065522871 0 5424800 -0.006552288 -0.006552288 -5.872888e-07 -1.272384e-06 -9.0564715e-07 4.1616477e-07 -0.006552288 0 5424900 -0.0065522889 -0.0065522889 -5.7743444e-07 -1.2516511e-06 -8.9092498e-07 4.1027273e-07 -0.0065522889 0 5425000 -0.0065522898 -0.0065522898 -5.6781698e-07 -1.2313784e-06 -8.7653041e-07 4.044579e-07 -0.0065522898 0 5425100 -0.0065522907 -0.0065522907 -5.5842943e-07 -1.2115545e-06 -8.6245511e-07 3.9872131e-07 -0.0065522907 0 5425200 -0.0065522915 -0.0065522915 -5.4926501e-07 -1.1921679e-06 -8.4869093e-07 3.9306381e-07 -0.0065522915 0 5425300 -0.0065522923 -0.0065522923 -5.4031722e-07 -1.1732077e-06 -8.3522999e-07 3.8748604e-07 -0.0065522923 0 5425400 -0.0065522932 -0.0065522932 -5.3157974e-07 -1.1546632e-06 -8.2206459e-07 3.8198851e-07 -0.0065522932 0 5425500 -0.006552294 -0.006552294 -5.2304648e-07 -1.1365238e-06 -8.0918723e-07 3.7657158e-07 -0.006552294 0 5425600 -0.0065522948 -0.0065522948 -5.1471155e-07 -1.1187795e-06 -7.9659065e-07 3.7123545e-07 -0.0065522948 0 5425700 -0.0065522956 -0.0065522956 -5.0656929e-07 -1.1014203e-06 -7.8426779e-07 3.6598021e-07 -0.0065522956 0 5425800 -0.0065522963 -0.0065522963 -4.9861418e-07 -1.0844366e-06 -7.7221173e-07 3.6080581e-07 -0.0065522963 0 5425900 -0.0065522971 -0.0065522971 -4.908409e-07 -1.0678191e-06 -7.6041576e-07 3.5571215e-07 -0.0065522971 0 5426000 -0.0065522978 -0.0065522978 -4.8324433e-07 -1.0515586e-06 -7.4887338e-07 3.5069896e-07 -0.0065522978 0 5426100 -0.0065522986 -0.0065522986 -4.7581951e-07 -1.0356462e-06 -7.3757823e-07 3.4576592e-07 -0.0065522986 0 5426200 -0.0065522993 -0.0065522993 -4.6856162e-07 -1.0200733e-06 -7.2652414e-07 3.4091261e-07 -0.0065522993 0 5426300 -0.0065523 -0.0065523 -4.6146602e-07 -1.0048315e-06 -7.1570508e-07 3.3613854e-07 -0.0065523 0 5426400 -0.0065523007 -0.0065523007 -4.545282e-07 -9.8991257e-07 -7.0511522e-07 3.3144318e-07 -0.0065523007 0 5426500 -0.0065523014 -0.0065523014 -4.4774383e-07 -9.7530852e-07 -6.9474887e-07 3.268259e-07 -0.0065523014 0 5426600 -0.0065523021 -0.0065523021 -4.4110868e-07 -9.610116e-07 -6.8460047e-07 3.2228602e-07 -0.0065523021 0 5426700 -0.0065523027 -0.0065523027 -4.3461868e-07 -9.4701423e-07 -6.7466464e-07 3.1782283e-07 -0.0065523027 0 5426800 -0.0065523034 -0.0065523034 -4.2826987e-07 -9.3330905e-07 -6.6493612e-07 3.1343556e-07 -0.0065523034 0 5426900 -0.0065523041 -0.0065523041 -4.2205845e-07 -9.1988892e-07 -6.5540982e-07 3.0912338e-07 -0.0065523041 0 5427000 -0.0065523047 -0.0065523047 -4.1598071e-07 -9.0674683e-07 -6.4608075e-07 3.0488545e-07 -0.0065523047 0 5427100 -0.0065523053 -0.0065523053 -4.1003305e-07 -8.9387598e-07 -6.3694408e-07 3.0072092e-07 -0.0065523053 0 5427200 -0.0065523059 -0.0065523059 -4.0421201e-07 -8.8126978e-07 -6.279951e-07 2.9662885e-07 -0.0065523059 0 5427300 -0.0065523066 -0.0065523066 -3.9851421e-07 -8.6892176e-07 -6.1922921e-07 2.9260834e-07 -0.0065523066 0 5427400 -0.0065523072 -0.0065523072 -3.929364e-07 -8.5682565e-07 -6.1064196e-07 2.8865842e-07 -0.0065523072 0 5427500 -0.0065523078 -0.0065523078 -3.8747542e-07 -8.4497537e-07 -6.0222902e-07 2.8477812e-07 -0.0065523078 0 5427600 -0.0065523083 -0.0065523083 -3.8212819e-07 -8.3336493e-07 -5.9398612e-07 2.8096647e-07 -0.0065523083 0 5427700 -0.0065523089 -0.0065523089 -3.7689177e-07 -8.2198857e-07 -5.8590917e-07 2.7722243e-07 -0.0065523089 0 5427800 -0.0065523095 -0.0065523095 -3.7176324e-07 -8.1084062e-07 -5.7799415e-07 2.7354504e-07 -0.0065523095 0 5427900 -0.0065523101 -0.0065523101 -3.6673983e-07 -7.9991561e-07 -5.7023716e-07 2.6993327e-07 -0.0065523101 0 5428000 -0.0065523106 -0.0065523106 -3.6181883e-07 -7.8920817e-07 -5.626344e-07 2.6638607e-07 -0.0065523106 0 5428100 -0.0065523112 -0.0065523112 -3.569976e-07 -7.787131e-07 -5.5518217e-07 2.6290246e-07 -0.0065523112 0 5428124 -0.0065523113 -0.0065523113 -3.5585506e-07 -7.7622531e-07 -5.5341562e-07 2.6207574e-07 -0.0065523113 0 Loop time of 43.803 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065521136127 -0.00655231128814 -0.00655231129358 Force two-norm initial, final = 3.48664e-05 2.33099e-06 Force max component initial, final = 3.30794e-05 5.85646e-07 Final line search alpha, max atom move = 1 5.85646e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.413 | 39.413 | 39.413 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82275 | 0.82275 | 0.82275 | 0.0 | 1.88 Output | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.05 Modify | 0.084142 | 0.084142 | 0.084142 | 0.0 | 0.19 Other | | 3.459 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5428124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5428124 -0.0065552231 -0.0065552231 -0.0040737973 0.0027301363 -0.001685184 -0.013266344 -0.0065552231 0 5428200 -0.0065552371 -0.0065552371 -2.7858364e-06 3.504765e-05 -1.6162963e-05 -2.7242197e-05 -0.0065552371 0 5428300 -0.0065552447 -0.0065552447 -2.6096379e-06 -3.5953716e-06 -3.9812361e-06 -2.5230609e-07 -0.0065552447 0 5428400 -0.0065552521 -0.0065552521 -2.5362084e-06 -3.5930058e-06 -3.8320267e-06 -1.8359267e-07 -0.0065552521 0 5428500 -0.0065552592 -0.0065552592 -2.4655457e-06 -3.5157116e-06 -3.7493604e-06 -1.315651e-07 -0.0065552592 0 5428600 -0.006555266 -0.006555266 -2.3975178e-06 -3.4402022e-06 -3.6689864e-06 -8.3364871e-08 -0.006555266 0 5428700 -0.0065552725 -0.0065552725 -2.3320068e-06 -3.3666204e-06 -3.5906534e-06 -3.874667e-08 -0.0065552725 0 5428800 -0.0065552788 -0.0065552788 -2.2689009e-06 -3.2949126e-06 -3.5143041e-06 2.5140124e-09 -0.0065552788 0 5428900 -0.0065552849 -0.0065552849 -2.2080937e-06 -3.2250261e-06 -3.4398833e-06 4.0628222e-08 -0.0065552849 0 5429000 -0.0065552907 -0.0065552907 -2.1494844e-06 -3.15691e-06 -3.3673378e-06 7.5794447e-08 -0.0065552907 0 5429100 -0.0065552963 -0.0065552963 -2.0929772e-06 -3.0905148e-06 -3.296616e-06 1.0819931e-07 -0.0065552963 0 5429200 -0.0065553018 -0.0065553018 -2.0384808e-06 -3.0257929e-06 -3.2276678e-06 1.3801825e-07 -0.0065553018 0 5429300 -0.006555307 -0.006555307 -1.9859088e-06 -2.962698e-06 -3.1604447e-06 1.6541624e-07 -0.006555307 0 5429400 -0.0065553121 -0.0065553121 -1.9351789e-06 -2.9011852e-06 -3.0948997e-06 1.9054832e-07 -0.0065553121 0 5429500 -0.0065553169 -0.0065553169 -1.8862127e-06 -2.8412111e-06 -3.0309872e-06 2.1356027e-07 -0.0065553169 0 5429600 -0.0065553217 -0.0065553217 -1.8389358e-06 -2.7827336e-06 -2.9686629e-06 2.3458908e-07 -0.0065553217 0 5429700 -0.0065553262 -0.0065553262 -1.7932774e-06 -2.7257118e-06 -2.9078839e-06 2.5376353e-07 -0.0065553262 0 5429800 -0.0065553306 -0.0065553306 -1.74917e-06 -2.6701062e-06 -2.8486086e-06 2.7120464e-07 -0.0065553306 0 5429900 -0.0065553349 -0.0065553349 -1.7065495e-06 -2.6158782e-06 -2.7907965e-06 2.870261e-07 -0.0065553349 0 5430000 -0.006555339 -0.006555339 -1.6653547e-06 -2.5629906e-06 -2.7344083e-06 3.0133478e-07 -0.006555339 0 5430100 -0.006555343 -0.006555343 -1.6255274e-06 -2.5114073e-06 -2.679406e-06 3.1423103e-07 -0.006555343 0 5430200 -0.0065553469 -0.0065553469 -1.5870122e-06 -2.4610931e-06 -2.6257525e-06 3.258092e-07 -0.0065553469 0 5430300 -0.0065553506 -0.0065553506 -1.5497561e-06 -2.412014e-06 -2.573412e-06 3.3615781e-07 -0.0065553506 0 5430400 -0.0065553542 -0.0065553542 -1.5137087e-06 -2.3641368e-06 -2.5223495e-06 3.453601e-07 -0.0065553542 0 5430500 -0.0065553578 -0.0065553578 -1.4788221e-06 -2.3174295e-06 -2.4725311e-06 3.5349416e-07 -0.0065553578 0 5430600 -0.0065553612 -0.0065553612 -1.4450504e-06 -2.2718608e-06 -2.4239239e-06 3.6063333e-07 -0.0065553612 0 5430700 -0.0065553645 -0.0065553645 -1.4123499e-06 -2.2274004e-06 -2.3764958e-06 3.6684649e-07 -0.0065553645 0 5430800 -0.0065553677 -0.0065553677 -1.3806788e-06 -2.1840189e-06 -2.3302158e-06 3.7219826e-07 -0.0065553677 0 5430900 -0.0065553709 -0.0065553709 -1.3499973e-06 -2.1416878e-06 -2.2850536e-06 3.7674932e-07 -0.0065553709 0 5431000 -0.0065553739 -0.0065553739 -1.3202674e-06 -2.1003791e-06 -2.2409798e-06 3.8055657e-07 -0.0065553739 0 5431100 -0.0065553769 -0.0065553769 -1.2914528e-06 -2.060066e-06 -2.1979658e-06 3.8367341e-07 -0.0065553769 0 5431200 -0.0065553797 -0.0065553797 -1.2635187e-06 -2.0207221e-06 -2.155984e-06 3.8614995e-07 -0.0065553797 0 5431300 -0.0065553825 -0.0065553825 -1.236432e-06 -1.982322e-06 -2.1150072e-06 3.8803315e-07 -0.0065553825 0 5431400 -0.0065553853 -0.0065553853 -1.210161e-06 -1.9448409e-06 -2.0750092e-06 3.8936707e-07 -0.0065553853 0 5431500 -0.0065553879 -0.0065553879 -1.1846754e-06 -1.9082547e-06 -2.0359646e-06 3.9019299e-07 -0.0065553879 0 5431600 -0.0065553905 -0.0065553905 -1.1599462e-06 -1.87254e-06 -1.9978484e-06 3.905496e-07 -0.0065553905 0 5431700 -0.006555393 -0.006555393 -1.1359457e-06 -1.8376739e-06 -1.9606365e-06 3.9047318e-07 -0.006555393 0 5431800 -0.0065553955 -0.0065553955 -1.1126474e-06 -1.8036345e-06 -1.9243054e-06 3.8999768e-07 -0.0065553955 0 5431900 -0.0065553979 -0.0065553979 -1.0900258e-06 -1.7704e-06 -1.8888323e-06 3.8915492e-07 -0.0065553979 0 5432000 -0.0065554002 -0.0065554002 -1.0680566e-06 -1.7379496e-06 -1.854195e-06 3.8797467e-07 -0.0065554002 0 5432100 -0.0065554025 -0.0065554025 -1.0467166e-06 -1.7062629e-06 -1.8203718e-06 3.8648481e-07 -0.0065554025 0 5432200 -0.0065554047 -0.0065554047 -1.0259835e-06 -1.6753201e-06 -1.7873417e-06 3.847114e-07 -0.0065554047 0 5432300 -0.0065554069 -0.0065554069 -1.0058358e-06 -1.645102e-06 -1.7550842e-06 3.8267887e-07 -0.0065554069 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-0.0065554727 -0.0065554727 -4.7291788e-07 -7.9316707e-07 -8.4550165e-07 2.1991507e-07 -0.0065554727 0 5437000 -0.0065554737 -0.0065554737 -4.6656411e-07 -7.8247133e-07 -8.3408385e-07 2.1686285e-07 -0.0065554737 0 5437100 -0.0065554746 -0.0065554746 -4.6034298e-07 -7.7199075e-07 -8.228959e-07 2.138577e-07 -0.0065554746 0 5437200 -0.0065554756 -0.0065554756 -4.5425098e-07 -7.6172017e-07 -8.119323e-07 2.1089951e-07 -0.0065554756 0 5437300 -0.0065554765 -0.0065554765 -4.482847e-07 -7.5165456e-07 -8.0118767e-07 2.0798814e-07 -0.0065554765 0 5437400 -0.0065554774 -0.0065554774 -4.4244083e-07 -7.4178905e-07 -7.9065681e-07 2.0512339e-07 -0.0065554774 0 5437500 -0.0065554784 -0.0065554784 -4.3671615e-07 -7.3211886e-07 -7.8033461e-07 2.0230503e-07 -0.0065554784 0 5437600 -0.0065554793 -0.0065554793 -4.3110757e-07 -7.2263936e-07 -7.7021613e-07 1.9953277e-07 -0.0065554793 0 5437700 -0.0065554802 -0.0065554802 -4.2561207e-07 -7.13346e-07 -7.6029651e-07 1.9680628e-07 -0.0065554802 0 5437800 -0.006555481 -0.006555481 -4.2022675e-07 -7.042344e-07 -7.5057106e-07 1.9412521e-07 -0.006555481 0 5437900 -0.0065554819 -0.0065554819 -4.1494876e-07 -6.9530026e-07 -7.410352e-07 1.9148917e-07 -0.0065554819 0 5438000 -0.0065554828 -0.0065554828 -4.0977537e-07 -6.8653941e-07 -7.3168446e-07 1.8889777e-07 -0.0065554828 0 5438100 -0.0065554836 -0.0065554836 -4.047039e-07 -6.7794775e-07 -7.2251448e-07 1.8635052e-07 -0.0065554836 0 5438124 -0.0065554838 -0.0065554838 -4.0350163e-07 -6.7591049e-07 -7.2034011e-07 1.8574571e-07 -0.0065554838 0 Loop time of 43.9934 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655522313881 -0.00655548380284 -0.00655548381126 Force two-norm initial, final = 3.71793e-05 2.90232e-06 Force max component initial, final = 3.50697e-05 7.18313e-07 Final line search alpha, max atom move = 1 7.18313e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98732 | 0.98732 | 0.98732 | 0.0 | 2.24 Output | 0.040132 | 0.040132 | 0.040132 | 0.0 | 0.09 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.25 Other | | 3.317 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438124 -0.0065583337 -0.0065583337 -0.0039206439 0.0032019575 -0.0017679573 -0.013195932 -0.0065583337 0 5438200 -0.0065583483 -0.0065583483 -2.6615863e-06 4.0430578e-05 -1.9885892e-05 -2.8529445e-05 -0.0065583483 0 5438300 -0.0065583566 -0.0065583566 -2.4958014e-06 -2.1883535e-06 -4.5378399e-06 -7.6121074e-07 -0.0065583566 0 5438400 -0.0065583647 -0.0065583647 -2.4265446e-06 -2.2265532e-06 -4.3708559e-06 -6.8222477e-07 -0.0065583647 0 5438500 -0.0065583724 -0.0065583724 -2.3599265e-06 -2.17864e-06 -4.2798855e-06 -6.212539e-07 -0.0065583724 0 5438600 -0.0065583799 -0.0065583799 -2.2958122e-06 -2.1318071e-06 -4.1913705e-06 -5.6425889e-07 -0.0065583799 0 5438700 -0.0065583871 -0.0065583871 -2.2340889e-06 -2.08624e-06 -4.1050328e-06 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-1.331719e-06 1.1377586e-07 -0.006558596 0 5445100 -0.0065585977 -0.0065585977 -6.2103245e-07 -6.6300848e-07 -1.312209e-06 1.1212013e-07 -0.0065585977 0 5445200 -0.0065585993 -0.0065585993 -6.1205633e-07 -6.535072e-07 -1.2931109e-06 1.1044908e-07 -0.0065585993 0 5445300 -0.0065586009 -0.0065586009 -6.0328491e-07 -6.4420636e-07 -1.2744146e-06 1.0876622e-07 -0.0065586009 0 5445400 -0.0065586024 -0.0065586024 -5.9471224e-07 -6.35101e-07 -1.2561105e-06 1.0707476e-07 -0.0065586024 0 5445500 -0.006558604 -0.006558604 -5.8633251e-07 -6.2618625e-07 -1.238189e-06 1.0537768e-07 -0.006558604 0 5445600 -0.0065586055 -0.0065586055 -5.7814017e-07 -6.1745741e-07 -1.2206408e-06 1.0367773e-07 -0.0065586055 0 5445700 -0.006558607 -0.006558607 -5.7012981e-07 -6.0890989e-07 -1.203457e-06 1.0197748e-07 -0.006558607 0 5445800 -0.0065586085 -0.0065586085 -5.6229627e-07 -6.0053923e-07 -1.1866288e-06 1.0027924e-07 -0.0065586085 0 5445900 -0.0065586099 -0.0065586099 -5.5463449e-07 -5.9234108e-07 -1.1701476e-06 9.8585189e-08 -0.0065586099 0 5446000 -0.0065586114 -0.0065586114 -5.4713965e-07 -5.8431121e-07 -1.154005e-06 9.6897298e-08 -0.0065586114 0 5446100 -0.0065586128 -0.0065586128 -5.3980704e-07 -5.7644551e-07 -1.138193e-06 9.521739e-08 -0.0065586128 0 5446200 -0.0065586142 -0.0065586142 -5.3263213e-07 -5.6873997e-07 -1.1227036e-06 9.3547123e-08 -0.0065586142 0 5446300 -0.0065586156 -0.0065586156 -5.2561056e-07 -5.6119071e-07 -1.107529e-06 9.1888027e-08 -0.0065586156 0 5446400 -0.006558617 -0.006558617 -5.1873807e-07 -5.5379391e-07 -1.0926618e-06 9.0241482e-08 -0.006558617 0 5446500 -0.0065586183 -0.0065586183 -5.1201059e-07 -5.4654589e-07 -1.0780946e-06 8.8608743e-08 -0.0065586183 0 5446600 -0.0065586197 -0.0065586197 -5.0542414e-07 -5.3944306e-07 -1.0638203e-06 8.6990952e-08 -0.0065586197 0 5446700 -0.006558621 -0.006558621 -4.9897491e-07 -5.3248193e-07 -1.0498319e-06 8.5389137e-08 -0.006558621 0 5446800 -0.0065586223 -0.0065586223 -4.9265917e-07 -5.2565907e-07 -1.0361227e-06 8.3804257e-08 -0.0065586223 0 5446900 -0.0065586236 -0.0065586236 -4.8647334e-07 -5.1897117e-07 -1.022686e-06 8.2237119e-08 -0.0065586236 0 5447000 -0.0065586249 -0.0065586249 -4.8041396e-07 -5.1241501e-07 -1.0095153e-06 8.068845e-08 -0.0065586249 0 5447100 -0.0065586262 -0.0065586262 -4.7447765e-07 -5.0598745e-07 -9.9660446e-07 7.9158939e-08 -0.0065586262 0 5447200 -0.0065586274 -0.0065586274 -4.6866117e-07 -4.9968541e-07 -9.8394727e-07 7.7649166e-08 -0.0065586274 0 5447300 -0.0065586286 -0.0065586286 -4.6296136e-07 -4.9350592e-07 -9.715378e-07 7.6159634e-08 -0.0065586286 0 5447400 -0.0065586299 -0.0065586299 -4.5737517e-07 -4.8744607e-07 -9.5937023e-07 7.4690786e-08 -0.0065586299 0 5447500 -0.0065586311 -0.0065586311 -4.5189964e-07 -4.8150305e-07 -9.4743887e-07 7.3242995e-08 -0.0065586311 0 5447600 -0.0065586323 -0.0065586323 -4.4653191e-07 -4.7567408e-07 -9.3573823e-07 7.1816587e-08 -0.0065586323 0 5447700 -0.0065586335 -0.0065586335 -4.412692e-07 -4.699565e-07 -9.2426292e-07 7.0411825e-08 -0.0065586335 0 5447800 -0.0065586347 -0.0065586347 -4.3610881e-07 -4.6434768e-07 -9.1300767e-07 6.9028933e-08 -0.0065586347 0 5447900 -0.0065586358 -0.0065586358 -4.3104814e-07 -4.5884509e-07 -9.0196739e-07 6.7668075e-08 -0.0065586358 0 5448000 -0.006558637 -0.006558637 -4.2608466e-07 -4.5344625e-07 -8.911371e-07 6.6329369e-08 -0.006558637 0 5448100 -0.0065586381 -0.0065586381 -4.2121591e-07 -4.4814873e-07 -8.8051191e-07 6.5012924e-08 -0.0065586381 0 5448124 -0.0065586384 -0.0065586384 -4.2006123e-07 -4.4689214e-07 -8.7799186e-07 6.4700302e-08 -0.0065586384 0 Loop time of 44.0006 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655833367115 -0.00655863836992 -0.00655863838125 Force two-norm initial, final = 3.73722e-05 3.36461e-06 Force max component initial, final = 3.48721e-05 8.14226e-07 Final line search alpha, max atom move = 1 8.14226e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.019 | 40.019 | 40.019 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7717 | 0.7717 | 0.7717 | 0.0 | 1.75 Output | 0.019798 | 0.019798 | 0.019798 | 0.0 | 0.04 Modify | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.24 Other | | 3.085 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5448124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5448124 -0.0065614045 -0.0065614045 -0.0037617541 0.0026782259 -0.0017645911 -0.012198897 -0.0065614045 0 5448200 -0.0065614176 -0.0065614176 -2.3081564e-06 3.8327792e-05 -1.8510989e-05 -2.6741273e-05 -0.0065614176 0 5448300 -0.0065614256 -0.0065614256 -2.1594531e-06 -6.3159786e-07 -4.8293391e-06 -1.0174224e-06 -0.0065614256 0 5448400 -0.0065614333 -0.0065614333 -2.1008229e-06 -6.9419698e-07 -4.6659931e-06 -9.4227849e-07 -0.0065614333 0 5448500 -0.0065614407 -0.0065614407 -2.0444522e-06 -6.7749766e-07 -4.5714969e-06 -8.8436221e-07 -0.0065614407 0 5448600 -0.0065614479 -0.0065614479 -1.9902135e-06 -6.6118949e-07 -4.4794753e-06 -8.2997582e-07 -0.0065614479 0 5448700 -0.0065614549 -0.0065614549 -1.9380099e-06 -6.4545304e-07 -4.3896727e-06 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-2.4146358e-07 -1.6855415e-06 -5.9721547e-08 -0.0065616527 0 5454200 -0.0065616547 -0.0065616547 -6.5255136e-07 -2.3816855e-07 -1.6603843e-06 -5.9101215e-08 -0.0065616547 0 5454300 -0.0065616568 -0.0065616568 -6.4309273e-07 -2.3494737e-07 -1.6357655e-06 -5.8565325e-08 -0.0065616568 0 5454400 -0.0065616588 -0.0065616588 -6.3385908e-07 -2.3179791e-07 -1.6116719e-06 -5.8107415e-08 -0.0065616588 0 5454500 -0.0065616607 -0.0065616607 -6.2484342e-07 -2.2871806e-07 -1.5880908e-06 -5.7721361e-08 -0.0065616607 0 5454600 -0.0065616627 -0.0065616627 -6.1603903e-07 -2.2570581e-07 -1.5650098e-06 -5.7401498e-08 -0.0065616627 0 5454700 -0.0065616646 -0.0065616646 -6.0743946e-07 -2.2275924e-07 -1.5424167e-06 -5.7142451e-08 -0.0065616646 0 5454800 -0.0065616665 -0.0065616665 -5.9903848e-07 -2.1987647e-07 -1.5202997e-06 -5.6939263e-08 -0.0065616665 0 5454900 -0.0065616684 -0.0065616684 -5.9083009e-07 -2.1705569e-07 -1.4986474e-06 -5.6787212e-08 -0.0065616684 0 5455000 -0.0065616702 -0.0065616702 -5.828085e-07 -2.1429517e-07 -1.4774484e-06 -5.6681929e-08 -0.0065616702 0 5455100 -0.0065616721 -0.0065616721 -5.7496815e-07 -2.1159321e-07 -1.4566919e-06 -5.6619341e-08 -0.0065616721 0 5455200 -0.0065616739 -0.0065616739 -5.6730366e-07 -2.0894819e-07 -1.4363672e-06 -5.659559e-08 -0.0065616739 0 5455300 -0.0065616757 -0.0065616757 -5.5980985e-07 -2.0635853e-07 -1.4164639e-06 -5.6607115e-08 -0.0065616757 0 5455400 -0.0065616774 -0.0065616774 -5.5248174e-07 -2.0382271e-07 -1.3969719e-06 -5.6650563e-08 -0.0065616774 0 5455500 -0.0065616792 -0.0065616792 -5.4531449e-07 -2.0133927e-07 -1.3778814e-06 -5.6722824e-08 -0.0065616792 0 5455600 -0.0065616809 -0.0065616809 -5.3830347e-07 -1.9890678e-07 -1.3591826e-06 -5.6820994e-08 -0.0065616809 0 5455700 -0.0065616826 -0.0065616826 -5.3144418e-07 -1.9652386e-07 -1.3408664e-06 -5.6942326e-08 -0.0065616826 0 5455800 -0.0065616843 -0.0065616843 -5.2473228e-07 -1.9418918e-07 -1.3229234e-06 -5.7084311e-08 -0.0065616843 0 5455900 -0.006561686 -0.006561686 -5.1816361e-07 -1.9190146e-07 -1.3053448e-06 -5.7244596e-08 -0.006561686 0 5456000 -0.0065616876 -0.0065616876 -5.1173412e-07 -1.8965946e-07 -1.2881219e-06 -5.7420992e-08 -0.0065616876 0 5456100 -0.0065616892 -0.0065616892 -5.054399e-07 -1.8746195e-07 -1.2712463e-06 -5.7611441e-08 -0.0065616892 0 5456200 -0.0065616909 -0.0065616909 -4.9927719e-07 -1.8530779e-07 -1.2547097e-06 -5.7814041e-08 -0.0065616909 0 5456300 -0.0065616925 -0.0065616925 -4.9324235e-07 -1.8319583e-07 -1.2385041e-06 -5.8027075e-08 -0.0065616925 0 5456400 -0.006561694 -0.006561694 -4.8733186e-07 -1.81125e-07 -1.2226217e-06 -5.8248873e-08 -0.006561694 0 5456500 -0.0065616956 -0.0065616956 -4.815423e-07 -1.790942e-07 -1.2070548e-06 -5.8477925e-08 -0.0065616956 0 5456600 -0.0065616972 -0.0065616972 -4.7587039e-07 -1.7710243e-07 -1.1917959e-06 -5.8712821e-08 -0.0065616972 0 5456700 -0.0065616987 -0.0065616987 -4.7031295e-07 -1.7514869e-07 -1.1768379e-06 -5.8952293e-08 -0.0065616987 0 5456800 -0.0065617002 -0.0065617002 -4.6486691e-07 -1.7323202e-07 -1.1621736e-06 -5.9195131e-08 -0.0065617002 0 5456900 -0.0065617017 -0.0065617017 -4.5952927e-07 -1.7135146e-07 -1.1477961e-06 -5.9440193e-08 -0.0065617017 0 5457000 -0.0065617032 -0.0065617032 -4.5429716e-07 -1.6950614e-07 -1.1336988e-06 -5.9686511e-08 -0.0065617032 0 5457100 -0.0065617047 -0.0065617047 -4.491678e-07 -1.6769515e-07 -1.1198751e-06 -5.9933124e-08 -0.0065617047 0 5457200 -0.0065617061 -0.0065617061 -4.4413847e-07 -1.6591766e-07 -1.1063186e-06 -6.0179169e-08 -0.0065617061 0 5457300 -0.0065617076 -0.0065617076 -4.3920656e-07 -1.6417281e-07 -1.093023e-06 -6.0423848e-08 -0.0065617076 0 5457400 -0.006561709 -0.006561709 -4.3436956e-07 -1.6245982e-07 -1.0799824e-06 -6.0666483e-08 -0.006561709 0 5457500 -0.0065617104 -0.0065617104 -4.29625e-07 -1.6077792e-07 -1.0671907e-06 -6.0906362e-08 -0.0065617104 0 5457600 -0.0065617118 -0.0065617118 -4.249705e-07 -1.5912634e-07 -1.0546423e-06 -6.1142896e-08 -0.0065617118 0 5457700 -0.0065617132 -0.0065617132 -4.2040378e-07 -1.5750434e-07 -1.0423314e-06 -6.1375548e-08 -0.0065617132 0 5457800 -0.0065617146 -0.0065617146 -4.1592258e-07 -1.5591121e-07 -1.0302527e-06 -6.1603808e-08 -0.0065617146 0 5457900 -0.006561716 -0.006561716 -4.1152476e-07 -1.5434627e-07 -1.0184008e-06 -6.1827245e-08 -0.006561716 0 5458000 -0.0065617173 -0.0065617173 -4.0720822e-07 -1.5280884e-07 -1.0067704e-06 -6.2045437e-08 -0.0065617173 0 5458100 -0.0065617187 -0.0065617187 -4.0297093e-07 -1.5129827e-07 -9.9535649e-07 -6.225804e-08 -0.0065617187 0 5458124 -0.006561719 -0.006561719 -4.0196555e-07 -1.5093966e-07 -9.9264882e-07 -6.2308189e-08 -0.006561719 0 Loop time of 44.0826 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656140453732 -0.00656171896428 -0.00656171897761 Force two-norm initial, final = 3.45473e-05 3.65179e-06 Force max component initial, final = 3.22271e-05 8.59628e-07 Final line search alpha, max atom move = 1 8.59628e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.823 | 39.823 | 39.823 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97124 | 0.97124 | 0.97124 | 0.0 | 2.20 Output | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.05 Modify | 0.051723 | 0.051723 | 0.051723 | 0.0 | 0.12 Other | | 3.212 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5458124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5458124 -0.0065639724 -0.0065639724 -0.0030180525 0.0023737953 -0.0016188035 -0.0098091492 -0.0065639724 0 5458200 -0.0065639818 -0.0065639818 -1.7067037e-06 3.4863513e-05 -1.8030807e-05 -2.1952817e-05 -0.0065639818 0 5458300 -0.006563988 -0.006563988 -1.5923846e-06 6.5260601e-07 -4.5572981e-06 -8.7246172e-07 -0.006563988 0 5458400 -0.006563994 -0.006563994 -1.5515207e-06 5.7125524e-07 -4.4073472e-06 -8.184701e-07 -0.006563994 0 5458500 -0.0065639998 -0.0065639998 -1.5122306e-06 5.6199998e-07 -4.3199233e-06 -7.7876835e-07 -0.0065639998 0 5458600 -0.0065640055 -0.0065640055 -1.4744121e-06 5.5297854e-07 -4.2347794e-06 -7.4143543e-07 -0.0065640055 0 5458700 -0.006564011 -0.006564011 -1.4379984e-06 5.4401272e-07 -4.1516848e-06 -7.0632319e-07 -0.006564011 0 5458800 -0.0065640163 -0.0065640163 -1.4029261e-06 5.3510991e-07 -4.0705864e-06 -6.7330176e-07 -0.0065640163 0 5458900 -0.0065640215 -0.0065640215 -1.3691349e-06 5.2627729e-07 -3.9914333e-06 -6.422488e-07 -0.0065640215 0 5459000 -0.0065640265 -0.0065640265 -1.3365678e-06 5.1752135e-07 -3.9141759e-06 -6.1304903e-07 -0.0065640265 0 5459100 -0.0065640314 -0.0065640314 -1.3051705e-06 5.0884794e-07 -3.8387656e-06 -5.855939e-07 -0.0065640314 0 5459200 -0.0065640361 -0.0065640361 -1.2748914e-06 5.002623e-07 -3.7651555e-06 -5.5978101e-07 -0.0065640361 0 5459300 -0.0065640407 -0.0065640407 -1.2456815e-06 4.9176914e-07 -3.6932998e-06 -5.3551399e-07 -0.0065640407 0 5459400 -0.0065640452 -0.0065640452 -1.2174943e-06 4.8337265e-07 -3.6231537e-06 -5.1270195e-07 -0.0065640452 0 5459500 -0.0065640496 -0.0065640496 -1.1902856e-06 4.7507652e-07 -3.554674e-06 -4.9125934e-07 -0.0065640496 0 5459600 -0.0065640539 -0.0065640539 -1.1640132e-06 4.6688403e-07 -3.4878183e-06 -4.7110549e-07 -0.0065640539 0 5459700 -0.0065640581 -0.0065640581 -1.1386373e-06 4.58798e-07 -3.4225454e-06 -4.5216441e-07 -0.0065640581 0 5459800 -0.0065640621 -0.0065640621 -1.1141196e-06 4.508209e-07 -3.3588153e-06 -4.3436454e-07 -0.0065640621 0 5459900 -0.0065640661 -0.0065640661 -1.0904241e-06 4.4295485e-07 -3.2965888e-06 -4.1763839e-07 -0.0065640661 0 5460000 -0.00656407 -0.00656407 -1.0675163e-06 4.3520158e-07 -3.235828e-06 -4.0192245e-07 -0.00656407 0 5460100 -0.0065640738 -0.0065640738 -1.0453633e-06 4.275626e-07 -3.1764958e-06 -3.8715682e-07 -0.0065640738 0 5460200 -0.0065640775 -0.0065640775 -1.023934e-06 4.2003907e-07 -3.1185561e-06 -3.7328511e-07 -0.0065640775 0 5460300 -0.0065640811 -0.0065640811 -1.0031987e-06 4.1263191e-07 -3.0619738e-06 -3.602542e-07 -0.0065640811 0 5460400 -0.0065640846 -0.0065640846 -9.8312893e-07 4.0534181e-07 -3.0067146e-06 -3.48014e-07 -0.0065640846 0 5460500 -0.0065640881 -0.0065640881 -9.6369782e-07 3.9816921e-07 -2.9527452e-06 -3.3651742e-07 -0.0065640881 0 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-0.0065642396 -0.0065642396 -3.5609851e-07 1.2123245e-07 -1.0357489e-06 -1.5377912e-07 -0.0065642396 0 5467900 -0.0065642409 -0.0065642409 -3.5278331e-07 1.1961623e-07 -1.0246177e-06 -1.5334845e-07 -0.0065642409 0 5468000 -0.0065642423 -0.0065642423 -3.4952576e-07 1.1803216e-07 -1.0136905e-06 -1.5291895e-07 -0.0065642423 0 5468100 -0.0065642437 -0.0065642437 -3.4632447e-07 1.1647951e-07 -1.0029626e-06 -1.5249032e-07 -0.0065642437 0 5468124 -0.006564244 -0.006564244 -3.4556438e-07 1.1611147e-07 -1.0004171e-06 -1.5238755e-07 -0.006564244 0 Loop time of 43.9031 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656397244643 -0.00656424396366 -0.00656424397709 Force two-norm initial, final = 2.81604e-05 3.664e-06 Force max component initial, final = 2.59062e-05 8.30198e-07 Final line search alpha, max atom move = 1 8.30198e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.418 | 39.418 | 39.418 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2065 | 1.2065 | 1.2065 | 0.0 | 2.75 Output | 0.0034254 | 0.0034254 | 0.0034254 | 0.0 | 0.01 Modify | 0.067938 | 0.067938 | 0.067938 | 0.0 | 0.15 Other | | 3.207 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5468124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5468124 -0.0065656353 -0.0065656353 -0.0018327116 0.0018149956 -0.0013131337 -0.0059999965 -0.0065656353 0 5468200 -0.0065656398 -0.0065656398 -9.9304729e-07 2.6178263e-05 -1.5540258e-05 -1.3617147e-05 -0.0065656398 0 5468300 -0.0065656433 -0.0065656433 -9.2401876e-07 1.0960778e-06 -3.4365847e-06 -4.3154933e-07 -0.0065656433 0 5468400 -0.0065656467 -0.0065656467 -9.0373847e-07 1.0210138e-06 -3.3237748e-06 -4.0845447e-07 -0.0065656467 0 5468500 -0.0065656501 -0.0065656501 -8.8420704e-07 1.001691e-06 -3.2599967e-06 -3.9431538e-07 -0.0065656501 0 5468600 -0.0065656534 -0.0065656534 -8.6536141e-07 9.8290425e-07 -3.1979133e-06 -3.8107521e-07 -0.0065656534 0 5468700 -0.0065656565 -0.0065656565 -8.4717136e-07 9.6450354e-07 -3.137347e-06 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-2.667179e-07 2.4324254e-07 -8.7210478e-07 -1.7129145e-07 -0.006565817 0 5477900 -0.0065658182 -0.0065658182 -2.6467762e-07 2.4063988e-07 -8.6384571e-07 -1.7082703e-07 -0.0065658182 0 5478000 -0.0065658193 -0.0065658193 -2.6266899e-07 2.3808569e-07 -8.5573177e-07 -1.7036089e-07 -0.0065658193 0 5478100 -0.0065658204 -0.0065658204 -2.606913e-07 2.3557885e-07 -8.4775967e-07 -1.6989308e-07 -0.0065658204 0 5478124 -0.0065658207 -0.0065658207 -2.6022118e-07 2.3498413e-07 -8.4586711e-07 -1.6978056e-07 -0.0065658207 0 Loop time of 43.9332 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656563525334 -0.0065658206797 -0.00656582069091 Force two-norm initial, final = 1.79478e-05 3.3477e-06 Force max component initial, final = 1.58424e-05 7.09456e-07 Final line search alpha, max atom move = 1 7.09456e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0644 | 1.0644 | 1.0644 | 0.0 | 2.42 Output | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.01 Modify | 0.010819 | 0.010819 | 0.010819 | 0.0 | 0.02 Other | | 3.409 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5478124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5478124 -0.0065660329 -0.0065660329 -0.00026060794 0.0010115117 -0.00085124336 -0.00094209219 -0.0065660329 0 5478200 -0.006566034 -0.006566034 -3.4371035e-07 1.2285815e-05 -1.0760219e-05 -2.5567272e-06 -0.006566034 0 5478300 -0.0065660353 -0.0065660353 -3.2686413e-07 4.8629915e-07 -1.3191209e-06 -1.4777069e-07 -0.0065660353 0 5478400 -0.0065660366 -0.0065660366 -3.231781e-07 4.491407e-07 -1.2729628e-06 -1.4571219e-07 -0.0065660366 0 5478500 -0.0065660378 -0.0065660378 -3.1959761e-07 4.421806e-07 -1.255103e-06 -1.458704e-07 -0.0065660378 0 5478600 -0.0065660391 -0.0065660391 -3.1609962e-07 4.3546009e-07 -1.2377267e-06 -1.4603227e-07 -0.0065660391 0 5478700 -0.0065660403 -0.0065660403 -3.1268139e-07 4.2889453e-07 -1.2207461e-06 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-1.3418625e-07 -0.0065661187 0 5486900 -0.0065661195 -0.0065661195 -1.705605e-07 1.77661e-07 -5.555092e-07 -1.3383329e-07 -0.0065661195 0 5487000 -0.0065661203 -0.0065661203 -1.6966928e-07 1.7637445e-07 -5.5190332e-07 -1.3347897e-07 -0.0065661203 0 5487100 -0.0065661211 -0.0065661211 -1.6878799e-07 1.7510757e-07 -5.4834821e-07 -1.3312333e-07 -0.0065661211 0 5487200 -0.0065661218 -0.0065661218 -1.6791645e-07 1.7385993e-07 -5.448428e-07 -1.3276648e-07 -0.0065661218 0 5487300 -0.0065661226 -0.0065661226 -1.6705448e-07 1.7263113e-07 -5.4138607e-07 -1.3240851e-07 -0.0065661226 0 5487400 -0.0065661234 -0.0065661234 -1.6620192e-07 1.7142073e-07 -5.3797701e-07 -1.3204949e-07 -0.0065661234 0 5487500 -0.0065661242 -0.0065661242 -1.6535858e-07 1.7022836e-07 -5.3461462e-07 -1.316895e-07 -0.0065661242 0 5487600 -0.0065661249 -0.0065661249 -1.645243e-07 1.6905365e-07 -5.3129795e-07 -1.313286e-07 -0.0065661249 0 5487700 -0.0065661257 -0.0065661257 -1.6369893e-07 1.6789618e-07 -5.2802607e-07 -1.3096691e-07 -0.0065661257 0 5487800 -0.0065661264 -0.0065661264 -1.6288229e-07 1.6675562e-07 -5.2479805e-07 -1.3060445e-07 -0.0065661264 0 5487900 -0.0065661272 -0.0065661272 -1.6207425e-07 1.6563159e-07 -5.2161302e-07 -1.3024132e-07 -0.0065661272 0 5488000 -0.0065661279 -0.0065661279 -1.6127463e-07 1.6452377e-07 -5.1847009e-07 -1.2987758e-07 -0.0065661279 0 5488100 -0.0065661287 -0.0065661287 -1.6048331e-07 1.6343179e-07 -5.1536841e-07 -1.295133e-07 -0.0065661287 0 5488124 -0.0065661289 -0.0065661289 -1.602946e-07 1.6317203e-07 -5.1463005e-07 -1.2942579e-07 -0.0065661289 0 Loop time of 43.8925 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656603292318 -0.00656612884457 -0.006566128852 Force two-norm initial, final = 5.58362e-06 2.72691e-06 Force max component initial, final = 2.6704e-06 5.3834e-07 Final line search alpha, max atom move = 1 5.3834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82438 | 0.82438 | 0.82438 | 0.0 | 1.88 Output | 0.016712 | 0.016712 | 0.016712 | 0.0 | 0.04 Modify | 0.051728 | 0.051728 | 0.051728 | 0.0 | 0.12 Other | | 3.471 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5488124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5488124 -0.0065649863 -0.0065649863 0.0015179911 3.7365538e-05 -0.00028424421 0.0048008519 -0.0065649863 0 5488200 -0.0065649881 -0.0065649881 1.1068693e-07 -4.6491281e-06 -4.1406359e-06 9.1218249e-06 -0.0065649881 0 5488300 -0.0065649892 -0.0065649892 7.2346688e-08 -6.458998e-07 1.5729495e-06 -7.1000965e-07 -0.0065649892 0 5488400 -0.0065649903 -0.0065649903 6.986305e-08 -6.244649e-07 1.5255127e-06 -6.9145862e-07 -0.0065649903 0 5488500 -0.0065649914 -0.0065649914 6.7341436e-08 -6.0434754e-07 1.475643e-06 -6.692712e-07 -0.0065649914 0 5488600 -0.0065649924 -0.0065649924 6.4786706e-08 -5.8488674e-07 1.4272841e-06 -6.4803723e-07 -0.0065649924 0 5488700 -0.0065649934 -0.0065649934 6.2206888e-08 -5.6606179e-07 1.3803932e-06 -6.2771074e-07 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-0.0065650386 -5.5168666e-08 -1.925639e-08 -2.4957131e-08 -1.2129248e-07 -0.0065650386 0 5497000 -0.006565039 -0.006565039 -5.5538372e-08 -1.7687328e-08 -2.9012451e-08 -1.1991534e-07 -0.006565039 0 5497100 -0.0065650394 -0.0065650394 -5.5895052e-08 -1.6161211e-08 -3.2953277e-08 -1.1857067e-07 -0.0065650394 0 5497200 -0.0065650398 -0.0065650398 -5.6239069e-08 -1.4676826e-08 -3.6782845e-08 -1.1725754e-07 -0.0065650398 0 5497300 -0.0065650402 -0.0065650402 -5.6570746e-08 -1.3232982e-08 -4.050429e-08 -1.1597497e-07 -0.0065650402 0 5497400 -0.0065650406 -0.0065650406 -5.6890412e-08 -1.1828532e-08 -4.4120639e-08 -1.1472207e-07 -0.0065650406 0 5497500 -0.006565041 -0.006565041 -5.7198387e-08 -1.0462368e-08 -4.7634847e-08 -1.1349794e-07 -0.006565041 0 5497600 -0.0065650414 -0.0065650414 -5.7494978e-08 -9.1334033e-09 -5.1049776e-08 -1.1230175e-07 -0.0065650414 0 5497700 -0.0065650418 -0.0065650418 -5.7780479e-08 -7.840583e-09 -5.4368205e-08 -1.1113265e-07 -0.0065650418 0 5497800 -0.0065650422 -0.0065650422 -5.8055195e-08 -6.5829002e-09 -5.7592819e-08 -1.0998986e-07 -0.0065650422 0 5497900 -0.0065650426 -0.0065650426 -5.8319413e-08 -5.3593626e-09 -6.0726249e-08 -1.0887263e-07 -0.0065650426 0 5498000 -0.006565043 -0.006565043 -5.8573403e-08 -4.1690089e-09 -6.3771018e-08 -1.0778018e-07 -0.006565043 0 5498100 -0.0065650434 -0.0065650434 -5.881745e-08 -3.0109223e-09 -6.6729605e-08 -1.0671182e-07 -0.0065650434 0 5498124 -0.0065650435 -0.0065650435 -5.8874576e-08 -2.7376843e-09 -6.7427116e-08 -1.0645893e-07 -0.0065650435 0 Loop time of 44.0976 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656498628251 -0.00656504348259 -0.00656504348648 Force two-norm initial, final = 1.31508e-05 1.97275e-06 Force max component initial, final = 1.26739e-05 3.83052e-07 Final line search alpha, max atom move = 1 3.83052e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.906 | 39.906 | 39.906 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79561 | 0.79561 | 0.79561 | 0.0 | 1.80 Output | 0.023917 | 0.023917 | 0.023917 | 0.0 | 0.05 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.24 Other | | 3.267 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5498124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5498124 -0.0065625981 -0.0065625981 0.0032262926 -0.00097085313 0.00029418956 0.010355541 -0.0065625981 0 5498200 -0.0065626055 -0.0065626055 3.8541859e-07 -2.0706967e-05 3.0479055e-06 1.8815317e-05 -0.0065626055 0 5498300 -0.0065626092 -0.0065626092 2.9180045e-07 -1.1912611e-06 4.603455e-06 -2.5367926e-06 -0.0065626092 0 5498400 -0.0065626128 -0.0065626128 2.9399886e-07 -1.1226655e-06 4.4516127e-06 -2.4469506e-06 -0.0065626128 0 5498500 -0.0065626161 -0.0065626161 2.9550101e-07 -1.0864478e-06 4.3240227e-06 -2.3510719e-06 -0.0065626161 0 5498600 -0.0065626193 -0.0065626193 2.9633522e-07 -1.051693e-06 4.2005201e-06 -2.2598215e-06 -0.0065626193 0 5498700 -0.0065626223 -0.0065626223 2.9656241e-07 -1.0182651e-06 4.0809023e-06 -2.17295e-06 -0.0065626223 0 5498800 -0.0065626251 -0.0065626251 2.962389e-07 -9.8610453e-07 3.9650374e-06 -2.0902161e-06 -0.0065626251 0 5498900 -0.0065626278 -0.0065626278 2.9541674e-07 -9.5515485e-07 3.8527983e-06 -2.0113932e-06 -0.0065626278 0 5499000 -0.0065626304 -0.0065626304 2.94144e-07 -9.2536261e-07 3.7440626e-06 -1.936268e-06 -0.0065626304 0 5499100 -0.0065626329 -0.0065626329 2.9246504e-07 -8.966771e-07 3.6387125e-06 -1.8646403e-06 -0.0065626329 0 5499200 -0.0065626352 -0.0065626352 2.9042079e-07 -8.6905013e-07 3.5366341e-06 -1.7963216e-06 -0.0065626352 0 5499300 -0.0065626374 -0.0065626374 2.88049e-07 -8.4243594e-07 3.4377177e-06 -1.7311348e-06 -0.0065626374 0 5499400 -0.0065626396 -0.0065626396 2.8538448e-07 -8.1679107e-07 3.3418577e-06 -1.6689132e-06 -0.0065626396 0 5499500 -0.0065626416 -0.0065626416 2.8245928e-07 -7.920742e-07 3.2489519e-06 -1.6094998e-06 -0.0065626416 0 5499600 -0.0065626435 -0.0065626435 2.7930294e-07 -7.6824604e-07 3.158902e-06 -1.5527471e-06 -0.0065626435 0 5499700 -0.0065626453 -0.0065626453 2.7594262e-07 -7.4526923e-07 3.0716131e-06 -1.498516e-06 -0.0065626453 0 5499800 -0.0065626471 -0.0065626471 2.724033e-07 -7.2310823e-07 2.9869936e-06 -1.4466755e-06 -0.0065626471 0 5499900 -0.0065626488 -0.0065626488 2.6870798e-07 -7.0172918e-07 2.9049553e-06 -1.3971021e-06 -0.0065626488 0 5500000 -0.0065626504 -0.0065626504 2.6487773e-07 -6.8109988e-07 2.8254128e-06 -1.3496798e-06 -0.0065626504 0 5500100 -0.0065626519 -0.0065626519 2.6093192e-07 -6.6118965e-07 2.7482841e-06 -1.3042987e-06 -0.0065626519 0 5500200 -0.0065626534 -0.0065626534 2.5688829e-07 -6.4196926e-07 2.6734897e-06 -1.2608556e-06 -0.0065626534 0 5500300 -0.0065626548 -0.0065626548 2.5276311e-07 -6.2341086e-07 2.6009532e-06 -1.219253e-06 -0.0065626548 0 5500400 -0.0065626562 -0.0065626562 2.4857126e-07 -6.0548786e-07 2.5306005e-06 -1.1793988e-06 -0.0065626562 0 5500500 -0.0065626575 -0.0065626575 2.4432633e-07 -5.8817494e-07 2.4623603e-06 -1.1412064e-06 -0.0065626575 0 5500600 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1.6496117e-07 -3.4860272e-07 1.488278e-06 -6.4479174e-07 -0.0065626747 0 5502500 -0.0065626753 -0.0065626753 1.6120038e-07 -3.3959902e-07 1.4505418e-06 -6.273416e-07 -0.0065626753 0 5502600 -0.0065626759 -0.0065626759 1.5749882e-07 -3.308697e-07 1.4138747e-06 -6.1050858e-07 -0.0065626759 0 5502700 -0.0065626765 -0.0065626765 1.5385737e-07 -3.2240509e-07 1.3782435e-06 -5.9426634e-07 -0.0065626765 0 5502800 -0.0065626771 -0.0065626771 1.5027668e-07 -3.1419598e-07 1.3436159e-06 -5.7858992e-07 -0.0065626771 0 5502900 -0.0065626776 -0.0065626776 1.4675726e-07 -3.0623347e-07 1.3099608e-06 -5.6345556e-07 -0.0065626776 0 5503000 -0.0065626782 -0.0065626782 1.4329946e-07 -2.9850902e-07 1.277248e-06 -5.4884064e-07 -0.0065626782 0 5503100 -0.0065626787 -0.0065626787 1.3990347e-07 -2.9101446e-07 1.2454485e-06 -5.3472365e-07 -0.0065626787 0 5503200 -0.0065626793 -0.0065626793 1.3656936e-07 -2.837419e-07 1.2145341e-06 -5.2108411e-07 -0.0065626793 0 5503300 -0.0065626798 -0.0065626798 1.3329708e-07 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-3.3139646e-07 -0.0065626872 0 5505200 -0.0065626875 -0.0065626875 8.2232988e-08 -1.751037e-07 7.4600066e-07 -3.2419799e-07 -0.0065626875 0 5505300 -0.0065626879 -0.0065626879 8.0078806e-08 -1.711165e-07 7.2856329e-07 -3.1721037e-07 -0.0065626879 0 5505400 -0.0065626882 -0.0065626882 7.7971893e-08 -1.6723653e-07 7.1157839e-07 -3.1042619e-07 -0.0065626882 0 5505500 -0.0065626885 -0.0065626885 7.591136e-08 -1.6346045e-07 6.9503276e-07 -3.0383824e-07 -0.0065626885 0 5505600 -0.0065626888 -0.0065626888 7.3896286e-08 -1.5978505e-07 6.7891356e-07 -2.9743965e-07 -0.0065626888 0 5505700 -0.0065626891 -0.0065626891 7.1925776e-08 -1.5620725e-07 6.632084e-07 -2.9122383e-07 -0.0065626891 0 5505800 -0.0065626894 -0.0065626894 6.9998914e-08 -1.5272405e-07 6.4790526e-07 -2.8518447e-07 -0.0065626894 0 5505900 -0.0065626897 -0.0065626897 6.8114822e-08 -1.4933256e-07 6.3299251e-07 -2.7931549e-07 -0.0065626897 0 5506000 -0.00656269 -0.00656269 6.6272602e-08 -1.4602998e-07 6.1845886e-07 -2.7361108e-07 -0.00656269 0 5506100 -0.0065626903 -0.0065626903 6.4471387e-08 -1.4281363e-07 6.0429342e-07 -2.6806563e-07 -0.0065626903 0 5506200 -0.0065626906 -0.0065626906 6.2710299e-08 -1.3968089e-07 5.9048558e-07 -2.6267379e-07 -0.0065626906 0 5506300 -0.0065626909 -0.0065626909 6.0988485e-08 -1.3662927e-07 5.7702512e-07 -2.5743039e-07 -0.0065626909 0 5506400 -0.0065626912 -0.0065626912 5.9305091e-08 -1.3365632e-07 5.6390209e-07 -2.5233049e-07 -0.0065626912 0 5506500 -0.0065626915 -0.0065626915 5.7659287e-08 -1.3075969e-07 5.5110688e-07 -2.4736932e-07 -0.0065626915 0 5506600 -0.0065626917 -0.0065626917 5.6050247e-08 -1.2793711e-07 5.3863015e-07 -2.425423e-07 -0.0065626917 0 5506700 -0.006562692 -0.006562692 5.447715e-08 -1.2518639e-07 5.2646289e-07 -2.3784505e-07 -0.006562692 0 5506800 -0.0065626923 -0.0065626923 5.2939206e-08 -1.2250541e-07 5.1459633e-07 -2.332733e-07 -0.0065626923 0 5506900 -0.0065626925 -0.0065626925 5.1435617e-08 -1.1989211e-07 5.0302199e-07 -2.2882302e-07 -0.0065626925 0 5507000 -0.0065626928 -0.0065626928 4.9965618e-08 -1.173445e-07 4.9173163e-07 -2.2449028e-07 -0.0065626928 0 5507100 -0.0065626931 -0.0065626931 4.8528445e-08 -1.1486068e-07 4.8071731e-07 -2.202713e-07 -0.0065626931 0 5507200 -0.0065626933 -0.0065626933 4.712335e-08 -1.1243877e-07 4.6997129e-07 -2.1616247e-07 -0.0065626933 0 5507300 -0.0065626936 -0.0065626936 4.5749601e-08 -1.1007698e-07 4.5948606e-07 -2.1216028e-07 -0.0065626936 0 5507400 -0.0065626938 -0.0065626938 4.4406476e-08 -1.0777358e-07 4.4925438e-07 -2.0826137e-07 -0.0065626938 0 5507500 -0.0065626941 -0.0065626941 4.3093264e-08 -1.0552689e-07 4.392692e-07 -2.0446251e-07 -0.0065626941 0 5507600 -0.0065626943 -0.0065626943 4.1809289e-08 -1.0333526e-07 4.295237e-07 -2.0076056e-07 -0.0065626943 0 5507700 -0.0065626946 -0.0065626946 4.0553857e-08 -1.0119713e-07 4.2001124e-07 -1.9715254e-07 -0.0065626946 0 5507800 -0.0065626948 -0.0065626948 3.9326311e-08 -9.9110987e-08 4.1072543e-07 -1.9363551e-07 -0.0065626948 0 5507900 -0.006562695 -0.006562695 3.8125993e-08 -9.7075335e-08 4.0166003e-07 -1.9020671e-07 -0.006562695 0 5508000 -0.0065626953 -0.0065626953 3.6952275e-08 -9.5088745e-08 3.9280901e-07 -1.8686344e-07 -0.0065626953 0 5508100 -0.0065626955 -0.0065626955 3.5804519e-08 -9.3149844e-08 3.8416649e-07 -1.8360309e-07 -0.0065626955 0 5508124 -0.0065626956 -0.0065626956 3.553286e-08 -9.2691447e-08 3.8212269e-07 -1.8283266e-07 -0.0065626956 0 Loop time of 44.1408 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656259809964 -0.00656269555018 -0.00656269555248 Force two-norm initial, final = 2.8191e-05 1.51635e-06 Force max component initial, final = 2.73403e-05 2.77477e-07 Final line search alpha, max atom move = 1 2.77477e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1108 | 1.1108 | 1.1108 | 0.0 | 2.52 Output | 0.019793 | 0.019793 | 0.019793 | 0.0 | 0.04 Modify | 0.072026 | 0.072026 | 0.072026 | 0.0 | 0.16 Other | | 3.314 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5508124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5508124 -0.0065592245 -0.0065592245 0.0045927583 -0.0018553061 0.0007839431 0.014849638 -0.0065592245 0 5508200 -0.0065592402 -0.0065592402 6.1352691e-07 -3.2245699e-05 9.2520919e-06 2.4834188e-05 -0.0065592402 0 5508300 -0.0065592481 -0.0065592481 4.676172e-07 -3.1983686e-07 7.0273263e-06 -5.3046378e-06 -0.0065592481 0 5508400 -0.0065592556 -0.0065592556 4.7810985e-07 -2.4880702e-07 6.7852423e-06 -5.1021058e-06 -0.0065592556 0 5508500 -0.0065592627 -0.0065592627 4.8687182e-07 -2.3392048e-07 6.5899392e-06 -4.8954033e-06 -0.0065592627 0 5508600 -0.0065592695 -0.0065592695 4.9399063e-07 -2.2011283e-07 6.4012304e-06 -4.6991456e-06 -0.0065592695 0 5508700 -0.0065592758 -0.0065592758 4.9961177e-07 -2.071859e-07 6.2187564e-06 -4.5127352e-06 -0.0065592758 0 5508800 -0.0065592819 -0.0065592819 5.0386948e-07 -1.9508029e-07 6.0422911e-06 -4.3356024e-06 -0.0065592819 0 5508900 -0.0065592876 -0.0065592876 5.0688756e-07 -1.8374108e-07 5.8716178e-06 -4.167214e-06 -0.0065592876 0 5509000 -0.0065592931 -0.0065592931 5.0878012e-07 -1.7311718e-07 5.7065279e-06 -4.0070704e-06 -0.0065592931 0 5509100 -0.0065592983 -0.0065592983 5.0965233e-07 -1.6316097e-07 5.5468212e-06 -3.8547032e-06 -0.0065592983 0 5509200 -0.0065593032 -0.0065593032 5.0960106e-07 -1.538282e-07 5.3923051e-06 -3.7096737e-06 -0.0065593032 0 5509300 -0.0065593079 -0.0065593079 5.0871555e-07 -1.4507761e-07 5.2427946e-06 -3.5715704e-06 -0.0065593079 0 5509400 -0.0065593123 -0.0065593123 5.0707793e-07 -1.3687078e-07 5.0981118e-06 -3.4400073e-06 -0.0065593123 0 5509500 -0.0065593165 -0.0065593165 5.0476379e-07 -1.2917196e-07 4.9580855e-06 -3.3146222e-06 -0.0065593165 0 5509600 -0.0065593206 -0.0065593206 5.0184268e-07 -1.2194781e-07 4.8225512e-06 -3.1950753e-06 -0.0065593206 0 5509700 -0.0065593244 -0.0065593244 4.9837852e-07 -1.151673e-07 4.6913505e-06 -3.0810476e-06 -0.0065593244 0 5509800 -0.0065593281 -0.0065593281 4.944301e-07 -1.0880145e-07 4.5643312e-06 -2.9722395e-06 -0.0065593281 0 5509900 -0.0065593316 -0.0065593316 4.9005138e-07 -1.0282332e-07 4.4413468e-06 -2.8683693e-06 -0.0065593316 0 5510000 -0.0065593349 -0.0065593349 4.8529191e-07 -9.720779e-08 4.3222562e-06 -2.7691726e-06 -0.0065593349 0 5510100 -0.0065593381 -0.0065593381 4.8019718e-07 -9.1931385e-08 4.2069238e-06 -2.6744008e-06 -0.0065593381 0 5510200 -0.0065593411 -0.0065593411 4.7480888e-07 -8.6972252e-08 4.095219e-06 -2.5838201e-06 -0.0065593411 0 5510300 -0.006559344 -0.006559344 4.6916521e-07 -8.2310007e-08 3.9870161e-06 -2.4972104e-06 -0.006559344 0 5510400 -0.0065593468 -0.0065593468 4.6330115e-07 -7.7925638e-08 3.882194e-06 -2.4143649e-06 -0.0065593468 0 5510500 -0.0065593495 -0.0065593495 4.572487e-07 -7.3801396e-08 3.7806363e-06 -2.3350888e-06 -0.0065593495 0 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-5.6353885e-07 -0.006559412 0 5516100 -0.0065594125 -0.0065594125 1.666572e-07 -6.1679031e-09 1.0584422e-06 -5.5230274e-07 -0.0065594125 0 5516200 -0.0065594129 -0.0065594129 1.6368741e-07 -5.9537054e-09 1.0383901e-06 -5.4137417e-07 -0.0065594129 0 5516300 -0.0065594134 -0.0065594134 1.6078187e-07 -5.7484537e-09 1.0188368e-06 -5.307427e-07 -0.0065594134 0 5516400 -0.0065594138 -0.0065594138 1.5793921e-07 -5.5517405e-09 9.9976769e-07 -5.203983e-07 -0.0065594138 0 5516500 -0.0065594143 -0.0065594143 1.5515807e-07 -5.3631361e-09 9.8116868e-07 -5.1033133e-07 -0.0065594143 0 5516600 -0.0065594147 -0.0065594147 1.5243709e-07 -5.1822755e-09 9.6302609e-07 -5.0053255e-07 -0.0065594147 0 5516700 -0.0065594151 -0.0065594151 1.4977493e-07 -5.0087839e-09 9.4532666e-07 -4.9099308e-07 -0.0065594151 0 5516800 -0.0065594156 -0.0065594156 1.4717028e-07 -4.8423261e-09 9.2805757e-07 -4.8170439e-07 -0.0065594156 0 5516900 -0.006559416 -0.006559416 1.4462185e-07 -4.6825837e-09 9.1120642e-07 -4.7265828e-07 -0.006559416 0 5517000 -0.0065594164 -0.0065594164 1.4212838e-07 -4.5292206e-09 8.947612e-07 -4.6384684e-07 -0.0065594164 0 5517100 -0.0065594167 -0.0065594167 1.396886e-07 -4.3819665e-09 8.7871027e-07 -4.552625e-07 -0.0065594167 0 5517200 -0.0065594171 -0.0065594171 1.3730129e-07 -4.2405516e-09 8.6304239e-07 -4.4689797e-07 -0.0065594171 0 5517300 -0.0065594175 -0.0065594175 1.3496523e-07 -4.104693e-09 8.4774663e-07 -4.3874625e-07 -0.0065594175 0 5517400 -0.0065594179 -0.0065594179 1.3267923e-07 -3.9741565e-09 8.3281244e-07 -4.3080058e-07 -0.0065594179 0 5517500 -0.0065594182 -0.0065594182 1.3044215e-07 -3.8487019e-09 8.1822959e-07 -4.2305444e-07 -0.0065594182 0 5517600 -0.0065594186 -0.0065594186 1.2825283e-07 -3.7281036e-09 8.0398819e-07 -4.1550159e-07 -0.0065594186 0 5517700 -0.0065594189 -0.0065594189 1.2611015e-07 -3.6121448e-09 7.9007862e-07 -4.0813602e-07 -0.0065594189 0 5517800 -0.0065594193 -0.0065594193 1.2401303e-07 -3.5006363e-09 7.7649162e-07 -4.009519e-07 -0.0065594193 0 5517900 -0.0065594196 -0.0065594196 1.2196037e-07 -3.3933739e-09 7.6321815e-07 -3.9394367e-07 -0.0065594196 0 5518000 -0.00655942 -0.00655942 1.1995113e-07 -3.2901785e-09 7.5024951e-07 -3.8710593e-07 -0.00655942 0 5518100 -0.0065594203 -0.0065594203 1.179843e-07 -3.1908674e-09 7.3757725e-07 -3.8043348e-07 -0.0065594203 0 5518124 -0.0065594204 -0.0065594204 1.1751845e-07 -3.1675996e-09 7.3457908e-07 -3.7885613e-07 -0.0065594204 0 Loop time of 43.9564 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655922452832 -0.00655942035921 -0.00655942036243 Force two-norm initial, final = 4.06475e-05 1.79607e-06 Force max component initial, final = 3.92133e-05 3.88346e-07 Final line search alpha, max atom move = 1 3.88346e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.389 | 39.389 | 39.389 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1547 | 1.1547 | 1.1547 | 0.0 | 2.63 Output | 0.0035157 | 0.0035157 | 0.0035157 | 0.0 | 0.01 Modify | 0.071991 | 0.071991 | 0.071991 | 0.0 | 0.16 Other | | 3.337 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5518124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5518124 -0.0065555646 -0.0065555646 0.0051081058 -0.0025706371 0.00076682486 0.01712813 -0.0065555646 0 5518200 -0.0065555865 -0.0065555865 9.0147678e-07 -3.584648e-05 1.2160621e-05 2.6390289e-05 -0.0065555865 0 5518300 -0.0065555981 -0.0065555981 7.2074061e-07 1.8343802e-06 8.347397e-06 -8.0195554e-06 -0.0065555981 0 5518400 -0.006555609 -0.006555609 7.3374492e-07 1.8527761e-06 8.0543757e-06 -7.705917e-06 -0.006555609 0 5518500 -0.0065556194 -0.0065556194 7.4426517e-07 1.8066641e-06 7.8189175e-06 -7.3927861e-06 -0.0065556194 0 5518600 -0.0065556293 -0.0065556293 7.5245305e-07 1.7614914e-06 7.5917026e-06 -7.0958348e-06 -0.0065556293 0 5518700 -0.0065556386 -0.0065556386 7.585261e-07 1.7174101e-06 7.3722732e-06 -6.814105e-06 -0.0065556386 0 5518800 -0.0065556475 -0.0065556475 7.6268434e-07 1.6744098e-06 7.1603346e-06 -6.5466913e-06 -0.0065556475 0 5518900 -0.0065556559 -0.0065556559 7.6511151e-07 1.6324778e-06 6.9556047e-06 -6.292748e-06 -0.0065556559 0 5519000 -0.0065556639 -0.0065556639 7.6597631e-07 1.5916003e-06 6.7578129e-06 -6.0514843e-06 -0.0065556639 0 5519100 -0.0065556715 -0.0065556715 7.6543366e-07 1.5517622e-06 6.5666997e-06 -5.8221609e-06 -0.0065556715 0 5519200 -0.0065556787 -0.0065556787 7.6362569e-07 1.5129471e-06 6.3820162e-06 -5.6040863e-06 -0.0065556787 0 5519300 -0.0065556856 -0.0065556856 7.6068277e-07 1.4751382e-06 6.2035236e-06 -5.3966134e-06 -0.0065556856 0 5519400 -0.0065556921 -0.0065556921 7.5672451e-07 1.4383175e-06 6.0309925e-06 -5.1991365e-06 -0.0065556921 0 5519500 -0.0065556984 -0.0065556984 7.5186048e-07 1.4024667e-06 5.8642031e-06 -5.0110883e-06 -0.0065556984 0 5519600 -0.0065557043 -0.0065557043 7.4619107e-07 1.3675669e-06 5.702944e-06 -4.8319377e-06 -0.0065557043 0 5519700 -0.00655571 -0.00655571 7.3980822e-07 1.3335989e-06 5.5470125e-06 -4.6611867e-06 -0.00655571 0 5519800 -0.0065557154 -0.0065557154 7.3279604e-07 1.300543e-06 5.3962139e-06 -4.4983688e-06 -0.0065557154 0 5519900 -0.0065557205 -0.0065557205 7.2523147e-07 1.2683796e-06 5.2503612e-06 -4.3430463e-06 -0.0065557205 0 5519961 -0.0065557235 -0.0065557235 7.2045709e-07 1.2495016e-06 5.1651485e-06 -4.2532788e-06 -0.0065557235 0 Loop time of 8.11087 on 1 procs for 1837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655556461189 -0.00655572353121 -0.00655572353121 Force two-norm initial, final = 4.71572e-05 7.01186e-06 Force max component initial, final = 4.52435e-05 2.3454e-06 Final line search alpha, max atom move = 0.5 1.1727e-06 Iterations, force evaluations = 1837 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2943 | 7.2943 | 7.2943 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19231 | 0.19231 | 0.19231 | 0.0 | 2.37 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.01 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.02 Other | | 0.6217 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5519961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5519961 -0.0065512806 -0.0065512806 0.0059196269 -0.0034653831 0.0013537783 0.019870485 -0.0065512806 0 5520000 -0.0065513104 -0.0065513104 2.3612577e-05 -0.00056068809 -5.3719522e-05 0.00068524534 -0.0065513104 0 5520100 -0.0065513416 -0.0065513416 4.3548658e-07 6.059722e-06 1.3958033e-05 -1.8711295e-05 -0.0065513416 0 5520200 -0.0065513709 -0.0065513709 5.1296875e-07 6.7036242e-06 1.2988242e-05 -1.815296e-05 -0.0065513709 0 5520300 -0.0065513987 -0.0065513987 5.82965e-07 6.5088123e-06 1.2580172e-05 -1.7340089e-05 -0.0065513987 0 5520400 -0.0065514249 -0.0065514249 6.4478916e-07 6.3185217e-06 1.2189126e-05 -1.657328e-05 -0.0065514249 0 5520500 -0.0065514497 -0.0065514497 6.9916435e-07 6.1345096e-06 1.1812646e-05 -1.5849663e-05 -0.0065514497 0 5520600 -0.0065514731 -0.0065514731 7.467547e-07 5.9565746e-06 1.1450118e-05 -1.5166429e-05 -0.0065514731 0 5520700 -0.0065514953 -0.0065514953 7.8816872e-07 5.7845154e-06 1.110096e-05 -1.4520969e-05 -0.0065514953 0 5520800 -0.0065515164 -0.0065515164 8.2396389e-07 5.6181366e-06 1.0764618e-05 -1.3910862e-05 -0.0065515164 0 5520900 -0.0065515363 -0.0065515363 8.5465102e-07 5.4572483e-06 1.0440563e-05 -1.3333858e-05 -0.0065515363 0 5521000 -0.0065515552 -0.0065515552 8.8069801e-07 5.3016664e-06 1.0128291e-05 -1.2787863e-05 -0.0065515552 0 5521100 -0.0065515732 -0.0065515732 9.0253352e-07 5.151212e-06 9.8273215e-06 -1.2270933e-05 -0.0065515732 0 5521200 -0.0065515902 -0.0065515902 9.205501e-07 5.0057121e-06 9.537195e-06 -1.1781257e-05 -0.0065515902 0 5521300 -0.0065516065 -0.0065516065 9.3510729e-07 4.8649986e-06 9.2574731e-06 -1.131715e-05 -0.0065516065 0 5521400 -0.0065516219 -0.0065516219 9.465343e-07 4.7289088e-06 8.9877368e-06 -1.0877043e-05 -0.0065516219 0 5521500 -0.0065516366 -0.0065516366 9.5513249e-07 4.5972851e-06 8.7275862e-06 -1.0459474e-05 -0.0065516366 0 5521600 -0.0065516506 -0.0065516506 9.611777e-07 4.4699751e-06 8.4766386e-06 -1.0063081e-05 -0.0065516506 0 5521700 -0.0065516639 -0.0065516639 9.6492236e-07 4.346831e-06 8.2345286e-06 -9.6865926e-06 -0.0065516639 0 5521800 -0.0065516767 -0.0065516767 9.6659737e-07 4.22771e-06 8.0009067e-06 -9.3288246e-06 -0.0065516767 0 5521900 -0.0065516889 -0.0065516889 9.6641393e-07 4.112474e-06 7.7754385e-06 -8.9886707e-06 -0.0065516889 0 5522000 -0.0065517005 -0.0065517005 9.6456512e-07 4.0009893e-06 7.5578042e-06 -8.6650982e-06 -0.0065517005 0 5522100 -0.0065517116 -0.0065517116 9.6122739e-07 3.8931268e-06 7.3476978e-06 -8.3571425e-06 -0.0065517116 0 5522200 -0.0065517222 -0.0065517222 9.5656198e-07 3.7887616e-06 7.1448265e-06 -8.0639022e-06 -0.0065517222 0 5522300 -0.0065517324 -0.0065517324 9.507161e-07 3.6877731e-06 6.9489099e-06 -7.7845346e-06 -0.0065517324 0 5522400 -0.0065517422 -0.0065517422 9.4382413e-07 3.5900446e-06 6.7596795e-06 -7.5182518e-06 -0.0065517422 0 5522500 -0.0065517515 -0.0065517515 9.3600868e-07 3.4954638e-06 6.5768784e-06 -7.2643161e-06 -0.0065517515 0 5522600 -0.0065517605 -0.0065517605 9.273815e-07 3.4039216e-06 6.4002602e-06 -7.0220373e-06 -0.0065517605 0 5522700 -0.0065517691 -0.0065517691 9.1804448e-07 3.3153133e-06 6.229589e-06 -6.7907689e-06 -0.0065517691 0 5522790 -0.0065517765 -0.0065517765 9.0921284e-07 3.2388371e-06 6.0825102e-06 -6.5937088e-06 -0.0065517765 0 Loop time of 12.4681 on 1 procs for 2829 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065512805848 -0.0065517765143 -0.0065517765143 Force two-norm initial, final = 5.64589e-05 9.03033e-06 Force max component initial, final = 5.25037e-05 2.85538e-06 Final line search alpha, max atom move = 0.5 1.42769e-06 Iterations, force evaluations = 2829 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19802 | 0.19802 | 0.19802 | 0.0 | 1.59 Output | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.01 Modify | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.02 Other | | 0.8217 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5522790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5522790 -0.0065470511 -0.0065470511 0.0064037789 -0.002953062 0.0015306334 0.020633765 -0.0065470511 0 5522800 -0.0065470698 -0.0065470698 0.0015181854 -0.0029944994 -0.00048992351 0.0080389791 -0.0065470698 0 5522900 -0.0065471115 -0.0065471115 6.4418434e-07 6.768449e-06 1.6304511e-05 -2.1140407e-05 -0.0065471115 0 5523000 -0.0065471478 -0.0065471478 7.1336214e-07 1.1263798e-05 1.3722812e-05 -2.2846524e-05 -0.0065471478 0 5523100 -0.0065471821 -0.0065471821 7.8551448e-07 1.0922084e-05 1.3280791e-05 -2.1846331e-05 -0.0065471821 0 5523200 -0.0065472146 -0.0065472146 8.4858495e-07 1.0583459e-05 1.2864386e-05 -2.0902091e-05 -0.0065472146 0 5523300 -0.0065472454 -0.0065472454 9.034093e-07 1.025748e-05 1.246396e-05 -2.0011212e-05 -0.0065472454 0 5523400 -0.0065472747 -0.0065472747 9.5075821e-07 9.9436449e-06 1.2078796e-05 -1.9170166e-05 -0.0065472747 0 5523500 -0.0065473024 -0.0065473024 9.91335e-07 9.6414519e-06 1.1708234e-05 -1.8375681e-05 -0.0065473024 0 5523600 -0.0065473288 -0.0065473288 1.0257815e-06 9.3504209e-06 1.1351649e-05 -1.7624726e-05 -0.0065473288 0 5523700 -0.0065473539 -0.0065473539 1.0546832e-06 9.0700934e-06 1.1008445e-05 -1.6914489e-05 -0.0065473539 0 5523800 -0.0065473778 -0.0065473778 1.0785745e-06 8.8000317e-06 1.0678054e-05 -1.6242362e-05 -0.0065473778 0 5523900 -0.0065474005 -0.0065474005 1.0979428e-06 8.5398174e-06 1.0359934e-05 -1.5605923e-05 -0.0065474005 0 5524000 -0.0065474222 -0.0065474222 1.1132327e-06 8.2890507e-06 1.0053571e-05 -1.5002923e-05 -0.0065474222 0 5524100 -0.0065474429 -0.0065474429 1.1248497e-06 8.0473495e-06 9.7584723e-06 -1.4431273e-05 -0.0065474429 0 5524200 -0.0065474627 -0.0065474627 1.1331636e-06 7.8143484e-06 9.4741701e-06 -1.3889028e-05 -0.0065474627 0 5524300 -0.0065474816 -0.0065474816 1.1385116e-06 7.5896979e-06 9.2002172e-06 -1.337438e-05 -0.0065474816 0 5524400 -0.0065474996 -0.0065474996 1.1412008e-06 7.373064e-06 8.9361871e-06 -1.2885649e-05 -0.0065474996 0 5524500 -0.0065475169 -0.0065475169 1.1415113e-06 7.1641269e-06 8.6816727e-06 -1.2421266e-05 -0.0065475169 0 5524600 -0.0065475335 -0.0065475335 1.139698e-06 6.9625808e-06 8.4362854e-06 -1.1979772e-05 -0.0065475335 0 5524700 -0.0065475494 -0.0065475494 1.1359931e-06 6.7681329e-06 8.1996541e-06 -1.1559808e-05 -0.0065475494 0 5524800 -0.0065475646 -0.0065475646 1.1306081e-06 6.5805032e-06 7.9714244e-06 -1.1160103e-05 -0.0065475646 0 5524900 -0.0065475792 -0.0065475792 1.1237353e-06 6.3994233e-06 7.7512578e-06 -1.0779475e-05 -0.0065475792 0 5525000 -0.0065475933 -0.0065475933 1.1155494e-06 6.2246366e-06 7.5388307e-06 -1.0416819e-05 -0.0065475933 0 5525100 -0.0065476068 -0.0065476068 1.1062096e-06 6.0558973e-06 7.3338337e-06 -1.0071102e-05 -0.0065476068 0 5525200 -0.0065476198 -0.0065476198 1.0958602e-06 5.8929697e-06 7.1359714e-06 -9.7413606e-06 -0.0065476198 0 5525300 -0.0065476323 -0.0065476323 1.0846322e-06 5.7356285e-06 6.9449609e-06 -9.4266928e-06 -0.0065476323 0 5525400 -0.0065476443 -0.0065476443 1.0726446e-06 5.5836575e-06 6.7605319e-06 -9.1262556e-06 -0.0065476443 0 5525500 -0.006547656 -0.006547656 1.0600052e-06 5.4368497e-06 6.5824257e-06 -8.8392599e-06 -0.006547656 0 5525600 -0.0065476672 -0.0065476672 1.0468116e-06 5.2950067e-06 6.4103949e-06 -8.5649669e-06 -0.0065476672 0 5525700 -0.006547678 -0.006547678 1.0331522e-06 5.1579386e-06 6.2442027e-06 -8.3026848e-06 -0.006547678 0 5525800 -0.0065476885 -0.0065476885 1.0191068e-06 5.0254629e-06 6.0836224e-06 -8.0517649e-06 -0.0065476885 0 5525900 -0.0065476986 -0.0065476986 1.0047477e-06 4.8974052e-06 5.9284371e-06 -7.8115993e-06 -0.0065476986 0 5526000 -0.0065477084 -0.0065477084 9.9013971e-07 4.7735978e-06 5.7784388e-06 -7.5816175e-06 -0.0065477084 0 5526100 -0.0065477178 -0.0065477178 9.7534158e-07 4.6538803e-06 5.6334288e-06 -7.3612843e-06 -0.0065477178 0 5526200 -0.006547727 -0.006547727 9.6040597e-07 4.5380986e-06 5.4932163e-06 -7.1500969e-06 -0.006547727 0 5526300 -0.0065477359 -0.0065477359 9.4538018e-07 4.426105e-06 5.3576188e-06 -6.9475832e-06 -0.0065477359 0 5526400 -0.0065477445 -0.0065477445 9.3030662e-07 4.3177579e-06 5.2264614e-06 -6.7532994e-06 -0.0065477445 0 5526500 -0.0065477528 -0.0065477528 9.1522323e-07 4.2129214e-06 5.0995765e-06 -6.5668281e-06 -0.0065477528 0 5526600 -0.0065477609 -0.0065477609 9.0016384e-07 4.111465e-06 4.9768033e-06 -6.3877767e-06 -0.0065477609 0 5526700 -0.0065477688 -0.0065477688 8.8515861e-07 4.0132637e-06 4.8579878e-06 -6.2157757e-06 -0.0065477688 0 5526800 -0.0065477765 -0.0065477765 8.7023425e-07 3.9181974e-06 4.7429824e-06 -6.050477e-06 -0.0065477765 0 5526900 -0.0065477839 -0.0065477839 8.5541446e-07 3.8261508e-06 4.6316454e-06 -5.8915528e-06 -0.0065477839 0 5527000 -0.0065477911 -0.0065477911 8.4072007e-07 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3.6927203e-06 -4.5928167e-06 -0.0065478483 0 5528000 -0.0065478539 -0.0065478539 7.0370866e-07 2.9842364e-06 3.6138791e-06 -4.4869895e-06 -0.0065478539 0 5528100 -0.0065478594 -0.0065478594 6.9118503e-07 2.9209385e-06 3.5373937e-06 -4.3847771e-06 -0.0065478594 0 5528200 -0.0065478648 -0.0065478648 6.7889262e-07 2.8595189e-06 3.463181e-06 -4.2860221e-06 -0.0065478648 0 5528300 -0.00654787 -0.00654787 6.6683265e-07 2.7999119e-06 3.3911611e-06 -4.1905751e-06 -0.00654787 0 5528400 -0.0065478751 -0.0065478751 6.5500571e-07 2.7420545e-06 3.3212571e-06 -4.0982944e-06 -0.0065478751 0 5528500 -0.0065478801 -0.0065478801 6.4341174e-07 2.6858858e-06 3.2533953e-06 -4.0090458e-06 -0.0065478801 0 5528600 -0.006547885 -0.006547885 6.3205015e-07 2.6313475e-06 3.1875046e-06 -3.9227017e-06 -0.006547885 0 5528700 -0.0065478898 -0.0065478898 6.2091988e-07 2.5783835e-06 3.1235169e-06 -3.8391407e-06 -0.0065478898 0 5528800 -0.0065478945 -0.0065478945 6.1001945e-07 2.5269397e-06 3.0613666e-06 -3.7582479e-06 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4.4278386e-07 1.7795733e-06 2.1583552e-06 -2.6095769e-06 -0.0065479686 0 5530800 -0.0065479719 -0.0065479719 4.3583292e-07 1.7498246e-06 2.1223986e-06 -2.5647245e-06 -0.0065479719 0 5530900 -0.0065479751 -0.0065479751 4.2904071e-07 1.7208297e-06 2.0873516e-06 -2.5210591e-06 -0.0065479751 0 5531000 -0.0065479782 -0.0065479782 4.2240355e-07 1.692565e-06 2.0531854e-06 -2.4785397e-06 -0.0065479782 0 5531100 -0.0065479813 -0.0065479813 4.1591778e-07 1.6650076e-06 2.0198725e-06 -2.4371267e-06 -0.0065479813 0 5531200 -0.0065479843 -0.0065479843 4.0957979e-07 1.6381355e-06 1.9873864e-06 -2.3967826e-06 -0.0065479843 0 5531300 -0.0065479874 -0.0065479874 4.0338605e-07 1.6119275e-06 1.9557015e-06 -2.3574709e-06 -0.0065479874 0 5531400 -0.0065479903 -0.0065479903 3.9733306e-07 1.5863632e-06 1.9247931e-06 -2.3191571e-06 -0.0065479903 0 5531500 -0.0065479932 -0.0065479932 3.9141738e-07 1.5614227e-06 1.8946372e-06 -2.2818078e-06 -0.0065479932 0 5531600 -0.0065479961 -0.0065479961 3.8563565e-07 1.537087e-06 1.8652109e-06 -2.245391e-06 -0.0065479961 0 5531700 -0.0065479989 -0.0065479989 3.7998454e-07 1.5133377e-06 1.836492e-06 -2.2098761e-06 -0.0065479989 0 5531800 -0.0065480017 -0.0065480017 3.7446081e-07 1.4901569e-06 1.808459e-06 -2.1752336e-06 -0.0065480017 0 5531900 -0.0065480044 -0.0065480044 3.6906128e-07 1.4675277e-06 1.7810913e-06 -2.1414352e-06 -0.0065480044 0 5532000 -0.0065480071 -0.0065480071 3.6378281e-07 1.4454333e-06 1.7543689e-06 -2.1084537e-06 -0.0065480071 0 5532100 -0.0065480098 -0.0065480098 3.5862236e-07 1.4238578e-06 1.7282724e-06 -2.0762631e-06 -0.0065480098 0 5532200 -0.0065480124 -0.0065480124 3.5357695e-07 1.4027858e-06 1.7027833e-06 -2.0448383e-06 -0.0065480124 0 5532300 -0.006548015 -0.006548015 3.4864364e-07 1.3822023e-06 1.6778836e-06 -2.014155e-06 -0.006548015 0 5532400 -0.0065480176 -0.0065480176 3.4381957e-07 1.3620929e-06 1.653556e-06 -1.9841902e-06 -0.0065480176 0 5532500 -0.0065480201 -0.0065480201 3.3910196e-07 1.3424438e-06 1.6297835e-06 -1.9549214e-06 -0.0065480201 0 5532600 -0.0065480226 -0.0065480226 3.3448808e-07 1.3232414e-06 1.6065501e-06 -1.9263272e-06 -0.0065480226 0 5532700 -0.006548025 -0.006548025 3.2997527e-07 1.3044727e-06 1.58384e-06 -1.8983869e-06 -0.006548025 0 5532790 -0.0065480272 -0.0065480272 3.2599799e-07 1.2879414e-06 1.5638358e-06 -1.8737833e-06 -0.0065480272 0 Loop time of 44.0953 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654705113212 -0.00654802714736 -0.00654802717136 Force two-norm initial, final = 5.87931e-05 4.89857e-06 Force max component initial, final = 5.45407e-05 1.28679e-06 Final line search alpha, max atom move = 1 1.28679e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.935 | 39.935 | 39.935 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84548 | 0.84548 | 0.84548 | 0.0 | 1.92 Output | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.05 Modify | 0.068013 | 0.068013 | 0.068013 | 0.0 | 0.15 Other | | 3.223 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5532790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5532790 -0.0065444613 -0.0065444613 0.0049027714 -0.0033006085 0.001228219 0.016780704 -0.0065444613 0 5532800 -0.0065444729 -0.0065444729 0.001165594 -0.0028117042 -0.00029999678 0.0066084829 -0.0065444729 0 5532900 -0.0065444909 -0.0065444909 1.5811211e-06 4.4408194e-06 1.0371705e-05 -1.0069162e-05 -0.0065444909 0 5533000 -0.0065445058 -0.0065445058 1.5574252e-06 8.732695e-06 7.8187997e-06 -1.1879219e-05 -0.0065445058 0 5533100 -0.00654452 -0.00654452 1.5421879e-06 8.4873383e-06 7.5831189e-06 -1.1443893e-05 -0.00654452 0 5533200 -0.0065445336 -0.0065445336 1.5254106e-06 8.2413669e-06 7.3644952e-06 -1.102963e-05 -0.0065445336 0 5533300 -0.0065445467 -0.0065445467 1.5072964e-06 8.0042352e-06 7.1536988e-06 -1.0636045e-05 -0.0065445467 0 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5538000 -0.0065448499 -0.0065448499 6.0786358e-07 2.5782396e-06 2.3109943e-06 -3.0656432e-06 -0.0065448499 0 5538100 -0.0065448534 -0.0065448534 5.9612429e-07 2.529046e-06 2.2669393e-06 -3.0076124e-06 -0.0065448534 0 5538200 -0.0065448568 -0.0065448568 5.8468141e-07 2.4812489e-06 2.2241331e-06 -2.9513377e-06 -0.0065448568 0 5538300 -0.0065448602 -0.0065448602 5.7352816e-07 2.434801e-06 2.1825333e-06 -2.8967499e-06 -0.0065448602 0 5538400 -0.0065448635 -0.0065448635 5.6265777e-07 2.3896568e-06 2.1420996e-06 -2.8437831e-06 -0.0065448635 0 5538500 -0.0065448668 -0.0065448668 5.5206356e-07 2.3457726e-06 2.1027927e-06 -2.7923746e-06 -0.0065448668 0 5538600 -0.00654487 -0.00654487 5.4173883e-07 2.303106e-06 2.0645751e-06 -2.7424645e-06 -0.00654487 0 5538700 -0.0065448731 -0.0065448731 5.3167702e-07 2.2616164e-06 2.0274104e-06 -2.6939958e-06 -0.0065448731 0 5538800 -0.0065448762 -0.0065448762 5.2187159e-07 2.2212648e-06 1.9912638e-06 -2.6469138e-06 -0.0065448762 0 5538900 -0.0065448793 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4.3655207e-07 1.8726869e-06 1.6789647e-06 -2.2419954e-06 -0.006544905 0 5539900 -0.0065449077 -0.0065449077 4.2916466e-07 1.8426443e-06 1.6520454e-06 -2.2071958e-06 -0.0065449077 0 5540000 -0.0065449103 -0.0065449103 4.2196342e-07 1.8133679e-06 1.6258121e-06 -2.1732897e-06 -0.0065449103 0 5540100 -0.0065449129 -0.0065449129 4.1494324e-07 1.7848334e-06 1.6002431e-06 -2.1402468e-06 -0.0065449129 0 5540200 -0.0065449155 -0.0065449155 4.0809915e-07 1.7570175e-06 1.5753175e-06 -2.1080375e-06 -0.0065449155 0 5540300 -0.006544918 -0.006544918 4.0142631e-07 1.7298975e-06 1.5510153e-06 -2.0766339e-06 -0.006544918 0 5540400 -0.0065449205 -0.0065449205 3.9491997e-07 1.7034519e-06 1.527317e-06 -2.046009e-06 -0.0065449205 0 5540500 -0.006544923 -0.006544923 3.8857553e-07 1.6776596e-06 1.5042039e-06 -2.0161368e-06 -0.006544923 0 5540600 -0.0065449255 -0.0065449255 3.8238849e-07 1.6525003e-06 1.4816577e-06 -1.9869926e-06 -0.0065449255 0 5540700 -0.0065449279 -0.0065449279 3.7635445e-07 1.6279546e-06 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-1.7307777e-06 -0.0065449484 0 5541700 -0.0065449505 -0.0065449505 3.2354489e-07 1.4124039e-06 1.2664863e-06 -1.7082556e-06 -0.0065449505 0 5541800 -0.0065449527 -0.0065449527 3.1893607e-07 1.3934964e-06 1.249541e-06 -1.6862291e-06 -0.0065449527 0 5541900 -0.0065449548 -0.0065449548 3.1443606e-07 1.3750146e-06 1.232977e-06 -1.6646835e-06 -0.0065449548 0 5542000 -0.0065449568 -0.0065449568 3.1004178e-07 1.3569461e-06 1.2167835e-06 -1.6436043e-06 -0.0065449568 0 5542100 -0.0065449589 -0.0065449589 3.0575028e-07 1.339279e-06 1.2009495e-06 -1.6229776e-06 -0.0065449589 0 5542200 -0.0065449609 -0.0065449609 3.0155867e-07 1.3220015e-06 1.1854647e-06 -1.6027902e-06 -0.0065449609 0 5542300 -0.006544963 -0.006544963 2.9746418e-07 1.3051026e-06 1.1703192e-06 -1.5830292e-06 -0.006544963 0 5542400 -0.0065449649 -0.0065449649 2.9346408e-07 1.2885713e-06 1.1555031e-06 -1.5636821e-06 -0.0065449649 0 5542500 -0.0065449669 -0.0065449669 2.8955574e-07 1.2723972e-06 1.1410071e-06 -1.5447371e-06 -0.0065449669 0 5542600 -0.0065449689 -0.0065449689 2.857366e-07 1.2565701e-06 1.1268222e-06 -1.5261825e-06 -0.0065449689 0 5542700 -0.0065449708 -0.0065449708 2.8200419e-07 1.2410803e-06 1.1129395e-06 -1.5080072e-06 -0.0065449708 0 5542790 -0.0065449725 -0.0065449725 2.7871718e-07 1.22742e-06 1.1006964e-06 -1.4919649e-06 -0.0065449725 0 Loop time of 44.2052 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654446131717 -0.00654497251543 -0.0065449725345 Force two-norm initial, final = 4.71166e-05 4.36639e-06 Force max component initial, final = 4.43754e-05 1.06877e-06 Final line search alpha, max atom move = 1 1.06877e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.066 | 40.066 | 40.066 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84918 | 0.84918 | 0.84918 | 0.0 | 1.92 Output | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.05 Modify | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.10 Other | | 3.223 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5542790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5542790 -0.006541762 -0.006541762 0.0045050638 -0.0025452721 0.0010803445 0.014980119 -0.006541762 0 5542800 -0.006541771 -0.006541771 0.0010727301 -0.0023251667 -0.00032397654 0.0058673335 -0.006541771 0 5542900 -0.0065417842 -0.0065417842 1.7333184e-06 5.1232103e-06 8.1383268e-06 -8.0615818e-06 -0.0065417842 0 5543000 -0.0065417951 -0.0065417951 1.6975455e-06 8.538672e-06 6.2233027e-06 -9.6693383e-06 -0.0065417951 0 5543100 -0.0065418055 -0.0065418055 1.6695641e-06 8.3011661e-06 6.0398507e-06 -9.3323243e-06 -0.0065418055 0 5543200 -0.0065418155 -0.0065418155 1.6411048e-06 8.0646794e-06 5.8695906e-06 -9.0109556e-06 -0.0065418155 0 5543300 -0.006541825 -0.006541825 1.6122851e-06 7.8366057e-06 5.705294e-06 -8.7050443e-06 -0.006541825 0 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-0.0065420843 5.0465532e-07 2.1976025e-06 1.6067066e-06 -2.2903432e-06 -0.0065420843 0 5549000 -0.0065420868 -0.0065420868 4.9534123e-07 2.1602642e-06 1.5793802e-06 -2.2536207e-06 -0.0065420868 0 5549100 -0.0065420894 -0.0065420894 4.8626938e-07 2.1239258e-06 1.5527846e-06 -2.2179022e-06 -0.0065420894 0 5549200 -0.0065420919 -0.0065420919 4.7743311e-07 2.0885547e-06 1.5268961e-06 -2.1831515e-06 -0.0065420919 0 5549300 -0.0065420943 -0.0065420943 4.6882592e-07 2.0541198e-06 1.5016919e-06 -2.149334e-06 -0.0065420943 0 5549400 -0.0065420968 -0.0065420968 4.6044147e-07 2.0205908e-06 1.4771501e-06 -2.1164165e-06 -0.0065420968 0 5549500 -0.0065420992 -0.0065420992 4.5227356e-07 1.9879386e-06 1.4532494e-06 -2.0843673e-06 -0.0065420992 0 5549600 -0.0065421016 -0.0065421016 4.4431616e-07 1.9561351e-06 1.4299694e-06 -2.053156e-06 -0.0065421016 0 5549700 -0.006542104 -0.006542104 4.3656336e-07 1.9251532e-06 1.4072904e-06 -2.0227535e-06 -0.006542104 0 5549800 -0.0065421063 -0.0065421063 4.2900945e-07 1.8949669e-06 1.3851934e-06 -1.993132e-06 -0.0065421063 0 5549900 -0.0065421086 -0.0065421086 4.2164881e-07 1.865551e-06 1.3636599e-06 -1.9642645e-06 -0.0065421086 0 5550000 -0.0065421109 -0.0065421109 4.14476e-07 1.8368811e-06 1.3426724e-06 -1.9361255e-06 -0.0065421109 0 5550100 -0.0065421132 -0.0065421132 4.0748572e-07 1.8089339e-06 1.3222137e-06 -1.9086904e-06 -0.0065421132 0 5550200 -0.0065421154 -0.0065421154 4.006728e-07 1.7816867e-06 1.3022673e-06 -1.8819356e-06 -0.0065421154 0 5550300 -0.0065421176 -0.0065421176 3.9403221e-07 1.7551177e-06 1.2828172e-06 -1.8558383e-06 -0.0065421176 0 5550400 -0.0065421198 -0.0065421198 3.8755907e-07 1.7292059e-06 1.2638482e-06 -1.8303769e-06 -0.0065421198 0 5550500 -0.006542122 -0.006542122 3.8124864e-07 1.7039309e-06 1.2453454e-06 -1.8055305e-06 -0.006542122 0 5550600 -0.0065421241 -0.0065421241 3.7509626e-07 1.6792732e-06 1.2272945e-06 -1.781279e-06 -0.0065421241 0 5550700 -0.0065421262 -0.0065421262 3.6909747e-07 1.6552138e-06 1.2096817e-06 -1.757603e-06 -0.0065421262 0 5550800 -0.0065421283 -0.0065421283 3.6324788e-07 1.6317344e-06 1.1924935e-06 -1.7344842e-06 -0.0065421283 0 5550900 -0.0065421304 -0.0065421304 3.5754328e-07 1.6088174e-06 1.1757171e-06 -1.7119047e-06 -0.0065421304 0 5551000 -0.0065421325 -0.0065421325 3.5197949e-07 1.5864457e-06 1.1593401e-06 -1.6898474e-06 -0.0065421325 0 5551100 -0.0065421345 -0.0065421345 3.4655254e-07 1.5646029e-06 1.1433505e-06 -1.6682957e-06 -0.0065421345 0 5551200 -0.0065421366 -0.0065421366 3.4125855e-07 1.5432731e-06 1.1277365e-06 -1.647234e-06 -0.0065421366 0 5551300 -0.0065421386 -0.0065421386 3.360937e-07 1.5224409e-06 1.1124871e-06 -1.6266469e-06 -0.0065421386 0 5551400 -0.0065421405 -0.0065421405 3.3105436e-07 1.5020916e-06 1.0975912e-06 -1.6065197e-06 -0.0065421405 0 5551500 -0.0065421425 -0.0065421425 3.2613694e-07 1.4822107e-06 1.0830386e-06 -1.5868385e-06 -0.0065421425 0 5551600 -0.0065421444 -0.0065421444 3.2133798e-07 1.4627844e-06 1.068819e-06 -1.5675894e-06 -0.0065421444 0 5551700 -0.0065421464 -0.0065421464 3.1665415e-07 1.4437994e-06 1.0549226e-06 -1.5487596e-06 -0.0065421464 0 5551800 -0.0065421483 -0.0065421483 3.1208216e-07 1.4252427e-06 1.0413401e-06 -1.5303363e-06 -0.0065421483 0 5551900 -0.0065421502 -0.0065421502 3.0761886e-07 1.4071019e-06 1.0280622e-06 -1.5123075e-06 -0.0065421502 0 5552000 -0.006542152 -0.006542152 3.0326117e-07 1.3893647e-06 1.0150801e-06 -1.4946613e-06 -0.006542152 0 5552100 -0.0065421539 -0.0065421539 2.9900612e-07 1.3720197e-06 1.0023853e-06 -1.4773866e-06 -0.0065421539 0 5552200 -0.0065421557 -0.0065421557 2.9485081e-07 1.3550554e-06 9.8996949e-07 -1.4604724e-06 -0.0065421557 0 5552300 -0.0065421576 -0.0065421576 2.9079245e-07 1.3384609e-06 9.7782468e-07 -1.4439083e-06 -0.0065421576 0 5552400 -0.0065421594 -0.0065421594 2.868283e-07 1.3222258e-06 9.6594317e-07 -1.4276841e-06 -0.0065421594 0 5552500 -0.0065421612 -0.0065421612 2.8295573e-07 1.3063398e-06 9.5431746e-07 -1.41179e-06 -0.0065421612 0 5552600 -0.006542163 -0.006542163 2.7917217e-07 1.2907929e-06 9.4294033e-07 -1.3962167e-06 -0.006542163 0 5552700 -0.0065421647 -0.0065421647 2.7547514e-07 1.2755758e-06 9.3180477e-07 -1.3809551e-06 -0.0065421647 0 5552790 -0.0065421663 -0.0065421663 2.7221981e-07 1.2621545e-06 9.2198372e-07 -1.3674788e-06 -0.0065421663 0 Loop time of 44.0061 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654176201763 -0.0065421662691 -0.00654216628652 Force two-norm initial, final = 4.17505e-05 4.17285e-06 Force max component initial, final = 3.96277e-05 9.65675e-07 Final line search alpha, max atom move = 1 9.65675e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.947 | 39.947 | 39.947 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0473 | 1.0473 | 1.0473 | 0.0 | 2.38 Output | 0.040168 | 0.040168 | 0.040168 | 0.0 | 0.09 Modify | 0.071899 | 0.071899 | 0.071899 | 0.0 | 0.16 Other | | 2.9 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5552790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5552790 -0.0065395978 -0.0065395978 0.0036542216 -0.0019470343 0.00069976449 0.012209935 -0.0065395978 0 5552800 -0.0065396038 -0.0065396038 0.00087170733 -0.0018121956 -0.00035791211 0.0047852297 -0.0065396038 0 5552900 -0.0065396131 -0.0065396131 1.6937951e-06 5.2150787e-06 6.1778878e-06 -6.3115811e-06 -0.0065396131 0 5553000 -0.0065396209 -0.0065396209 1.6540854e-06 7.7108096e-06 4.8854855e-06 -7.634039e-06 -0.0065396209 0 5553100 -0.0065396284 -0.0065396284 1.620879e-06 7.5015436e-06 4.7462439e-06 -7.3851506e-06 -0.0065396284 0 5553200 -0.0065396355 -0.0065396355 1.5878732e-06 7.2942243e-06 4.6165931e-06 -7.1471977e-06 -0.0065396355 0 5553300 -0.0065396425 -0.0065396425 1.5551242e-06 7.0941335e-06 4.4913754e-06 -6.9201364e-06 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-0.006539739 1.0210148e-06 4.3546238e-06 2.7664578e-06 -4.0580371e-06 -0.006539739 0 5555300 -0.0065397428 -0.0065397428 9.9832442e-07 4.2531908e-06 2.7022333e-06 -3.9604509e-06 -0.0065397428 0 5555400 -0.0065397466 -0.0065397466 9.7617447e-07 4.1549908e-06 2.6400332e-06 -3.8665005e-06 -0.0065397466 0 5555500 -0.0065397503 -0.0065397503 9.5455823e-07 4.0599063e-06 2.5797856e-06 -3.7760173e-06 -0.0065397503 0 5555600 -0.0065397539 -0.0065397539 9.334683e-07 3.9678248e-06 2.5214214e-06 -3.6888413e-06 -0.0065397539 0 5555700 -0.0065397574 -0.0065397574 9.1289679e-07 3.8786378e-06 2.4648739e-06 -3.6048214e-06 -0.0065397574 0 5555800 -0.0065397609 -0.0065397609 8.9283536e-07 3.7922415e-06 2.4100792e-06 -3.5238146e-06 -0.0065397609 0 5555900 -0.0065397643 -0.0065397643 8.7327531e-07 3.7085358e-06 2.3569756e-06 -3.4456855e-06 -0.0065397643 0 5556000 -0.0065397676 -0.0065397676 8.5420763e-07 3.6274247e-06 2.3055038e-06 -3.3703056e-06 -0.0065397676 0 5556100 -0.0065397708 -0.0065397708 8.3562307e-07 3.5488158e-06 2.2556067e-06 -3.2975533e-06 -0.0065397708 0 5556200 -0.006539774 -0.006539774 8.1751218e-07 3.4726205e-06 2.2072294e-06 -3.2273133e-06 -0.006539774 0 5556300 -0.0065397772 -0.0065397772 7.9986535e-07 3.3987534e-06 2.160319e-06 -3.1594763e-06 -0.0065397772 0 5556400 -0.0065397803 -0.0065397803 7.8267287e-07 3.3271324e-06 2.1148246e-06 -3.0939384e-06 -0.0065397803 0 5556500 -0.0065397833 -0.0065397833 7.6592495e-07 3.2576787e-06 2.0706974e-06 -3.0306012e-06 -0.0065397833 0 5556600 -0.0065397863 -0.0065397863 7.4961178e-07 3.1903164e-06 2.0278899e-06 -2.969371e-06 -0.0065397863 0 5556700 -0.0065397893 -0.0065397893 7.337235e-07 3.1249725e-06 1.986357e-06 -2.910159e-06 -0.0065397893 0 5556800 -0.0065397922 -0.0065397922 7.1825031e-07 3.0615769e-06 1.9460548e-06 -2.8528808e-06 -0.0065397922 0 5556900 -0.006539795 -0.006539795 7.0318242e-07 3.000062e-06 1.9069413e-06 -2.797456e-06 -0.006539795 0 5557000 -0.0065397978 -0.0065397978 6.8851012e-07 2.9403629e-06 1.8689758e-06 -2.7438083e-06 -0.0065397978 0 5557100 -0.0065398006 -0.0065398006 6.7422377e-07 2.882417e-06 1.8321194e-06 -2.6918651e-06 -0.0065398006 0 5557200 -0.0065398033 -0.0065398033 6.6031383e-07 2.8261642e-06 1.7963344e-06 -2.6415571e-06 -0.0065398033 0 5557300 -0.006539806 -0.006539806 6.4677085e-07 2.7715465e-06 1.7615845e-06 -2.5928185e-06 -0.006539806 0 5557400 -0.0065398087 -0.0065398087 6.3358554e-07 2.7185083e-06 1.727835e-06 -2.5455867e-06 -0.0065398087 0 5557500 -0.0065398113 -0.0065398113 6.2074871e-07 2.6669958e-06 1.6950521e-06 -2.4998018e-06 -0.0065398113 0 5557600 -0.0065398139 -0.0065398139 6.0825133e-07 2.6169574e-06 1.6632035e-06 -2.455407e-06 -0.0065398139 0 5557700 -0.0065398164 -0.0065398164 5.9608449e-07 2.5683434e-06 1.6322579e-06 -2.4123478e-06 -0.0065398164 0 5557800 -0.0065398189 -0.0065398189 5.8423948e-07 2.5211058e-06 1.6021853e-06 -2.3705727e-06 -0.0065398189 0 5557900 -0.0065398214 -0.0065398214 5.7270773e-07 2.4751986e-06 1.5729566e-06 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-1.2662671e-06 -0.0065399119 0 5562600 -0.0065399135 -0.0065399135 2.6412067e-07 1.2520674e-06 7.936899e-07 -1.2533953e-06 -0.0065399135 0 5562700 -0.0065399151 -0.0065399151 2.6067894e-07 1.2380483e-06 7.8476271e-07 -1.2407742e-06 -0.0065399151 0 5562790 -0.0065399165 -0.0065399165 2.5764751e-07 1.2256794e-06 7.7688676e-07 -1.2296236e-06 -0.0065399165 0 Loop time of 44.3351 on 1 procs for 10000 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653959782946 -0.00653991651519 -0.00653991653088 Force two-norm initial, final = 3.40363e-05 3.96047e-06 Force max component initial, final = 3.23102e-05 8.69665e-07 Final line search alpha, max atom move = 1 8.69665e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94245 | 0.94245 | 0.94245 | 0.0 | 2.13 Output | 0.064674 | 0.064674 | 0.064674 | 0.0 | 0.15 Modify | 0.047571 | 0.047571 | 0.047571 | 0.0 | 0.11 Other | | 3.365 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5562790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5562790 -0.006537913 -0.006537913 0.0028916725 -0.0016108052 0.00058218959 0.0097036331 -0.006537913 0 5562800 -0.0065379169 -0.0065379169 0.00069076954 -0.0014681823 -0.00026563057 0.0038061215 -0.0065379169 0 5562900 -0.006537923 -0.006537923 1.4904709e-06 4.304589e-06 4.7287912e-06 -4.5619675e-06 -0.006537923 0 5563000 -0.0065379283 -0.0065379283 1.4529988e-06 6.3417785e-06 3.6564471e-06 -5.6392291e-06 -0.0065379283 0 5563100 -0.0065379333 -0.0065379333 1.420825e-06 6.1779601e-06 3.556577e-06 -5.4720621e-06 -0.0065379333 0 5563200 -0.0065379382 -0.0065379382 1.3892092e-06 6.0152765e-06 3.4640163e-06 -5.3116652e-06 -0.0065379382 0 5563300 -0.0065379429 -0.0065379429 1.3581656e-06 5.8580884e-06 3.3745282e-06 -5.1581198e-06 -0.0065379429 0 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1.4250876e-06 8.2384394e-07 -1.3189325e-06 -0.0065381271 0 5570800 -0.0065381287 -0.0065381287 3.0538242e-07 1.4070495e-06 8.1338142e-07 -1.3042836e-06 -0.0065381287 0 5570900 -0.0065381303 -0.0065381303 3.0087579e-07 1.3894231e-06 8.0315761e-07 -1.2899533e-06 -0.0065381303 0 5571000 -0.0065381318 -0.0065381318 2.9647669e-07 1.3721965e-06 7.9316558e-07 -1.275932e-06 -0.0065381318 0 5571100 -0.0065381334 -0.0065381334 2.9218205e-07 1.355358e-06 7.8339859e-07 -1.2622105e-06 -0.0065381334 0 5571200 -0.0065381349 -0.0065381349 2.8798894e-07 1.3388964e-06 7.7385013e-07 -1.2487797e-06 -0.0065381349 0 5571300 -0.0065381364 -0.0065381364 2.8389449e-07 1.3228007e-06 7.6451392e-07 -1.2356312e-06 -0.0065381364 0 5571400 -0.006538138 -0.006538138 2.7989595e-07 1.3070605e-06 7.5538387e-07 -1.2227566e-06 -0.006538138 0 5571500 -0.0065381395 -0.0065381395 2.7599059e-07 1.2916656e-06 7.4645409e-07 -1.2101479e-06 -0.0065381395 0 5571600 -0.006538141 -0.006538141 2.7217582e-07 1.276606e-06 7.3771888e-07 -1.1977974e-06 -0.006538141 0 5571700 -0.0065381424 -0.0065381424 2.6844911e-07 1.2618723e-06 7.2917273e-07 -1.1856977e-06 -0.0065381424 0 5571800 -0.0065381439 -0.0065381439 2.6480799e-07 1.2474552e-06 7.2081029e-07 -1.1738415e-06 -0.0065381439 0 5571900 -0.0065381454 -0.0065381454 2.612501e-07 1.2333458e-06 7.1262642e-07 -1.162222e-06 -0.0065381454 0 5572000 -0.0065381468 -0.0065381468 2.577731e-07 1.2195355e-06 7.0461611e-07 -1.1508323e-06 -0.0065381468 0 5572100 -0.0065381483 -0.0065381483 2.5437477e-07 1.206016e-06 6.9677451e-07 -1.1396662e-06 -0.0065381483 0 5572200 -0.0065381497 -0.0065381497 2.5105294e-07 1.192779e-06 6.8909696e-07 -1.1287172e-06 -0.0065381497 0 5572300 -0.0065381511 -0.0065381511 2.4780549e-07 1.1798169e-06 6.8157891e-07 -1.1179794e-06 -0.0065381511 0 5572400 -0.0065381526 -0.0065381526 2.4463037e-07 1.167122e-06 6.7421597e-07 -1.1074468e-06 -0.0065381526 0 5572500 -0.006538154 -0.006538154 2.4152561e-07 1.1546869e-06 6.670039e-07 -1.097114e-06 -0.006538154 0 5572600 -0.0065381554 -0.0065381554 2.3848928e-07 1.1425046e-06 6.5993857e-07 -1.0869754e-06 -0.0065381554 0 5572700 -0.0065381568 -0.0065381568 2.3551951e-07 1.1305682e-06 6.53016e-07 -1.0770257e-06 -0.0065381568 0 5572790 -0.006538158 -0.006538158 2.3290214e-07 1.1200302e-06 6.4690455e-07 -1.0682283e-06 -0.006538158 0 Loop time of 44.1857 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653791302928 -0.00653815798652 -0.00653815800031 Force two-norm initial, final = 2.71388e-05 3.71242e-06 Force max component initial, final = 2.5685e-05 7.71363e-07 Final line search alpha, max atom move = 1 7.71363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.925 | 39.925 | 39.925 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0435 | 1.0435 | 1.0435 | 0.0 | 2.36 Output | 0.019799 | 0.019799 | 0.019799 | 0.0 | 0.04 Modify | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.02 Other | | 3.186 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5572790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5572790 -0.0065369305 -0.0065369305 0.0017882288 -0.0011056992 0.00041559165 0.0060547939 -0.0065369305 0 5572800 -0.0065369321 -0.0065369321 0.0004279307 -0.00096480296 -0.00013080846 0.0023794035 -0.0065369321 0 5572900 -0.0065369356 -0.0065369356 1.1399728e-06 3.1630969e-06 3.2493638e-06 -2.9925423e-06 -0.0065369356 0 5573000 -0.0065369387 -0.0065369387 1.1108605e-06 4.5392833e-06 2.4678381e-06 -3.67454e-06 -0.0065369387 0 5573100 -0.0065369417 -0.0065369417 1.0850692e-06 4.4295585e-06 2.4041792e-06 -3.5785302e-06 -0.0065369417 0 5573200 -0.0065369446 -0.0065369446 1.0598897e-06 4.32035e-06 2.3453653e-06 -3.4860461e-06 -0.0065369446 0 5573300 -0.0065369475 -0.0065369475 1.0353155e-06 4.2146894e-06 2.2884406e-06 -3.3971836e-06 -0.0065369475 0 5573400 -0.0065369503 -0.0065369503 1.011339e-06 4.1124562e-06 2.2333305e-06 -3.3117697e-06 -0.0065369503 0 5573500 -0.006536953 -0.006536953 9.8795222e-07 4.0135262e-06 2.1799715e-06 -3.229641e-06 -0.006536953 0 5573600 -0.0065369557 -0.0065369557 9.6514655e-07 3.9177802e-06 2.1283022e-06 -3.1506428e-06 -0.0065369557 0 5573700 -0.0065369583 -0.0065369583 9.4291279e-07 3.8251038e-06 2.0782637e-06 -3.0746291e-06 -0.0065369583 0 5573800 -0.0065369609 -0.0065369609 9.2124132e-07 3.7353867e-06 2.029799e-06 -3.0014617e-06 -0.0065369609 0 5573900 -0.0065369634 -0.0065369634 9.0012221e-07 3.648523e-06 1.9828534e-06 -2.9310098e-06 -0.0065369634 0 5574000 -0.0065369659 -0.0065369659 8.7954521e-07 3.564411e-06 1.9373741e-06 -2.8631495e-06 -0.0065369659 0 5574100 -0.0065369683 -0.0065369683 8.5949981e-07 3.4829527e-06 1.8933103e-06 -2.7977636e-06 -0.0065369683 0 5574200 -0.0065369706 -0.0065369706 8.3997535e-07 3.404054e-06 1.8506129e-06 -2.7347409e-06 -0.0065369706 0 5574300 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-9.4005811e-07 -0.0065370881 0 5581700 -0.0065370892 -0.0065370892 2.180166e-07 1.0281444e-06 5.5764252e-07 -9.3173716e-07 -0.0065370892 0 5581800 -0.0065370904 -0.0065370904 2.1528048e-07 1.0175543e-06 5.5186086e-07 -9.2357375e-07 -0.0065370904 0 5581900 -0.0065370916 -0.0065370916 2.1260495e-07 1.0071808e-06 5.4619761e-07 -9.1556356e-07 -0.0065370916 0 5582000 -0.0065370928 -0.0065370928 2.0998837e-07 9.9701795e-07 5.4064957e-07 -9.0770239e-07 -0.0065370928 0 5582100 -0.0065370939 -0.0065370939 2.0742912e-07 9.8706001e-07 5.3521355e-07 -8.9998622e-07 -0.0065370939 0 5582200 -0.0065370951 -0.0065370951 2.0492564e-07 9.7730144e-07 5.2988656e-07 -8.9241109e-07 -0.0065370951 0 5582300 -0.0065370962 -0.0065370962 2.0247641e-07 9.6773684e-07 5.2466565e-07 -8.8497326e-07 -0.0065370962 0 5582400 -0.0065370973 -0.0065370973 2.0007995e-07 9.5836097e-07 5.1954795e-07 -8.7766906e-07 -0.0065370973 0 5582500 -0.0065370985 -0.0065370985 1.9773486e-07 9.4916879e-07 5.1453072e-07 -8.7049493e-07 -0.0065370985 0 5582600 -0.0065370996 -0.0065370996 1.9543973e-07 9.4015539e-07 5.0961126e-07 -8.6344746e-07 -0.0065370996 0 5582700 -0.0065371007 -0.0065371007 1.9319324e-07 9.3131602e-07 5.04787e-07 -8.5652331e-07 -0.0065371007 0 5582790 -0.0065371017 -0.0065371017 1.9121189e-07 9.2350557e-07 5.0052448e-07 -8.5039438e-07 -0.0065371017 0 Loop time of 44.1382 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653693048746 -0.00653710172385 -0.00653710173499 Force two-norm initial, final = 1.73056e-05 3.33664e-06 Force max component initial, final = 1.60303e-05 6.52248e-07 Final line search alpha, max atom move = 1 6.52248e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2421 | 1.2421 | 1.2421 | 0.0 | 2.81 Output | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 0.01 Modify | 0.031315 | 0.031315 | 0.031315 | 0.0 | 0.07 Other | | 3.343 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5582790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5582790 -0.0065362711 -0.0065362711 0.0012235774 -0.00048476665 0.00052852207 0.0036269766 -0.0065362711 0 5582800 -0.0065362717 -0.0065362717 0.00029266862 -0.00053544821 2.0732051e-05 0.001392722 -0.0065362717 0 5582900 -0.0065362736 -0.0065362736 7.0376584e-07 1.7942054e-06 1.9755193e-06 -1.6584272e-06 -0.0065362736 0 5583000 -0.0065362753 -0.0065362753 6.8644087e-07 2.6944072e-06 1.4199164e-06 -2.055001e-06 -0.0065362753 0 5583100 -0.006536277 -0.006536277 6.7095693e-07 2.6378964e-06 1.3871227e-06 -2.0121483e-06 -0.006536277 0 5583200 -0.0065362786 -0.0065362786 6.5589276e-07 2.581065e-06 1.3572318e-06 -1.9706185e-06 -0.0065362786 0 5583300 -0.0065362803 -0.0065362803 6.4123805e-07 2.525965e-06 1.3282513e-06 -1.9305022e-06 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1.7953302e-07 8.4047208e-07 4.3868566e-07 -7.4055867e-07 -0.006536369 0 5590800 -0.00653637 -0.00653637 1.77415e-07 8.3249712e-07 4.3447503e-07 -7.3472714e-07 -0.00653637 0 5590900 -0.0065363709 -0.0065363709 1.7534299e-07 8.2468131e-07 4.3034875e-07 -7.2900109e-07 -0.0065363709 0 5591000 -0.0065363719 -0.0065363719 1.7331576e-07 8.1702038e-07 4.2630455e-07 -7.2337764e-07 -0.0065363719 0 5591100 -0.0065363728 -0.0065363728 1.7133207e-07 8.0951011e-07 4.223402e-07 -7.178541e-07 -0.0065363728 0 5591200 -0.0065363737 -0.0065363737 1.6939076e-07 8.0214649e-07 4.1845357e-07 -7.1242778e-07 -0.0065363737 0 5591300 -0.0065363747 -0.0065363747 1.6749067e-07 7.9492558e-07 4.1464258e-07 -7.0709615e-07 -0.0065363747 0 5591400 -0.0065363756 -0.0065363756 1.656307e-07 7.8784359e-07 4.1090523e-07 -7.018567e-07 -0.0065363756 0 5591500 -0.0065363765 -0.0065363765 1.6380978e-07 7.8089683e-07 4.0723954e-07 -6.9670704e-07 -0.0065363765 0 5591600 -0.0065363774 -0.0065363774 1.6202686e-07 7.7408176e-07 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-6.4967084e-07 -0.0065363855 0 5592600 -0.0065363864 -0.0065363864 1.4607933e-07 7.1246146e-07 3.7114665e-07 -6.4537011e-07 -0.0065363864 0 5592700 -0.0065363873 -0.0065363873 1.4465384e-07 7.0688805e-07 3.6820899e-07 -6.4113554e-07 -0.0065363873 0 5592790 -0.006536388 -0.006536388 1.4339455e-07 7.0195449e-07 3.6560883e-07 -6.3737967e-07 -0.006536388 0 Loop time of 44.017 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653627109061 -0.00653638802788 -0.00653638803657 Force two-norm initial, final = 1.06561e-05 2.94786e-06 Force max component initial, final = 9.60395e-06 5.65659e-07 Final line search alpha, max atom move = 1 5.65659e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92581 | 0.92581 | 0.92581 | 0.0 | 2.10 Output | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.09 Modify | 0.047675 | 0.047675 | 0.047675 | 0.0 | 0.11 Other | | 3.325 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592790 -0.0065364005 -0.0065364005 -1.6066454e-05 -7.194271e-06 -5.8102973e-06 -3.5194793e-05 -0.0065364005 0 5592800 -0.0065364006 -0.0065364006 -3.7215082e-06 5.542125e-07 1.2171149e-06 -1.2935852e-05 -0.0065364006 0 5592900 -0.0065364015 -0.0065364015 1.4195418e-07 6.9593541e-07 3.6564476e-07 -6.3571762e-07 -0.0065364015 0 5593000 -0.0065364024 -0.0065364024 1.4060236e-07 6.9045681e-07 3.5949438e-07 -6.2814411e-07 -0.0065364024 0 5593100 -0.0065364032 -0.0065364032 1.3926323e-07 6.8519926e-07 3.5671809e-07 -6.2412766e-07 -0.0065364032 0 5593200 -0.0065364041 -0.0065364041 1.3795e-07 6.8002815e-07 3.5399485e-07 -6.2017299e-07 -0.0065364041 0 5593300 -0.0065364049 -0.0065364049 1.3666201e-07 6.7494496e-07 3.5131822e-07 -6.1627716e-07 -0.0065364049 0 5593400 -0.0065364058 -0.0065364058 1.353986e-07 6.6994755e-07 3.4868703e-07 -6.1243879e-07 -0.0065364058 0 5593500 -0.0065364066 -0.0065364066 1.3415915e-07 6.650338e-07 3.4610015e-07 -6.086565e-07 -0.0065364066 0 5593600 -0.0065364074 -0.0065364074 1.3294305e-07 6.6020162e-07 3.4355649e-07 -6.0492896e-07 -0.0065364074 0 5593700 -0.0065364083 -0.0065364083 1.3174972e-07 6.5544906e-07 3.4105501e-07 -6.0125491e-07 -0.0065364083 0 5593800 -0.0065364091 -0.0065364091 1.3057857e-07 6.5077415e-07 3.3859466e-07 -5.976331e-07 -0.0065364091 0 5593900 -0.0065364099 -0.0065364099 1.2942904e-07 6.4617501e-07 3.3617445e-07 -5.9406233e-07 -0.0065364099 0 5594000 -0.0065364108 -0.0065364108 1.2830062e-07 6.4164983e-07 3.3379342e-07 -5.905414e-07 -0.0065364108 0 5594100 -0.0065364116 -0.0065364116 1.2719274e-07 6.3719683e-07 3.3145061e-07 -5.8706921e-07 -0.0065364116 0 5594200 -0.0065364124 -0.0065364124 1.2610494e-07 6.3281428e-07 3.2914515e-07 -5.8364462e-07 -0.0065364124 0 5594300 -0.0065364132 -0.0065364132 1.2503668e-07 6.2850052e-07 3.2687611e-07 -5.8026659e-07 -0.0065364132 0 5594400 -0.0065364141 -0.0065364141 1.239875e-07 6.242539e-07 3.2464264e-07 -5.7693406e-07 -0.0065364141 0 5594500 -0.0065364149 -0.0065364149 1.2295692e-07 6.2007288e-07 3.2244391e-07 -5.7364602e-07 -0.0065364149 0 5594600 -0.0065364157 -0.0065364157 1.219445e-07 6.159559e-07 3.2027911e-07 -5.7040149e-07 -0.0065364157 0 5594700 -0.0065364165 -0.0065364165 1.209498e-07 6.1190148e-07 3.1814745e-07 -5.6719951e-07 -0.0065364165 0 5594800 -0.0065364173 -0.0065364173 1.1997238e-07 6.0790816e-07 3.1604813e-07 -5.6403916e-07 -0.0065364173 0 5594900 -0.0065364181 -0.0065364181 1.1901183e-07 6.0397456e-07 3.1398047e-07 -5.6091953e-07 -0.0065364181 0 5595000 -0.0065364189 -0.0065364189 1.1806774e-07 6.0009928e-07 3.1194368e-07 -5.5783975e-07 -0.0065364189 0 5595100 -0.0065364197 -0.0065364197 1.1713972e-07 5.9628103e-07 3.099371e-07 -5.5479897e-07 -0.0065364197 0 5595200 -0.0065364204 -0.0065364204 1.1622739e-07 5.925185e-07 3.0796003e-07 -5.5179635e-07 -0.0065364204 0 5595300 -0.0065364212 -0.0065364212 1.1533037e-07 5.8881042e-07 3.060118e-07 -5.488311e-07 -0.0065364212 0 5595400 -0.006536422 -0.006536422 1.1444832e-07 5.851556e-07 3.0409176e-07 -5.4590241e-07 -0.006536422 0 5595500 -0.0065364228 -0.0065364228 1.1358086e-07 5.8155283e-07 3.021993e-07 -5.4300955e-07 -0.0065364228 0 5595600 -0.0065364236 -0.0065364236 1.1272767e-07 5.7800098e-07 3.003338e-07 -5.4015176e-07 -0.0065364236 0 5595700 -0.0065364243 -0.0065364243 1.1188842e-07 5.7449891e-07 2.9849467e-07 -5.3732833e-07 -0.0065364243 0 5595800 -0.0065364251 -0.0065364251 1.1106276e-07 5.7104554e-07 2.9668131e-07 -5.3453855e-07 -0.0065364251 0 5595900 -0.0065364259 -0.0065364259 1.1025042e-07 5.676398e-07 2.9489318e-07 -5.3178174e-07 -0.0065364259 0 5596000 -0.0065364267 -0.0065364267 1.0945105e-07 5.6428067e-07 2.9312971e-07 -5.2905724e-07 -0.0065364267 0 5596100 -0.0065364274 -0.0065364274 1.0866438e-07 5.6096713e-07 2.913904e-07 -5.2636439e-07 -0.0065364274 0 5596200 -0.0065364282 -0.0065364282 1.0789011e-07 5.5769823e-07 2.8967471e-07 -5.237026e-07 -0.0065364282 0 5596300 -0.0065364289 -0.0065364289 1.0712797e-07 5.5447298e-07 2.8798213e-07 -5.2107121e-07 -0.0065364289 0 5596400 -0.0065364297 -0.0065364297 1.0637769e-07 5.512905e-07 2.8631219e-07 -5.1846964e-07 -0.0065364297 0 5596500 -0.0065364304 -0.0065364304 1.0563898e-07 5.4814985e-07 2.8466441e-07 -5.1589731e-07 -0.0065364304 0 5596600 -0.0065364312 -0.0065364312 1.0491161e-07 5.4505019e-07 2.8303832e-07 -5.1335367e-07 -0.0065364312 0 5596700 -0.0065364319 -0.0065364319 1.0419531e-07 5.4199063e-07 2.8143344e-07 -5.1083814e-07 -0.0065364319 0 5596800 -0.0065364327 -0.0065364327 1.0348984e-07 5.3897038e-07 2.7984936e-07 -5.0835022e-07 -0.0065364327 0 5596900 -0.0065364334 -0.0065364334 1.0279497e-07 5.359886e-07 2.7828567e-07 -5.0588935e-07 -0.0065364334 0 5597000 -0.0065364342 -0.0065364342 1.0211046e-07 5.3304451e-07 2.7674191e-07 -5.0345504e-07 -0.0065364342 0 5597100 -0.0065364349 -0.0065364349 1.0143608e-07 5.3013735e-07 2.752177e-07 -5.010468e-07 -0.0065364349 0 5597200 -0.0065364356 -0.0065364356 1.0077162e-07 5.2726636e-07 2.7371262e-07 -4.9866413e-07 -0.0065364356 0 5597300 -0.0065364363 -0.0065364363 1.0011686e-07 5.2443083e-07 2.7222631e-07 -4.9630658e-07 -0.0065364363 0 5597400 -0.0065364371 -0.0065364371 9.9471596e-08 5.2163006e-07 2.7075839e-07 -4.9397366e-07 -0.0065364371 0 5597500 -0.0065364378 -0.0065364378 9.8835625e-08 5.1886333e-07 2.6930849e-07 -4.9166494e-07 -0.0065364378 0 5597600 -0.0065364385 -0.0065364385 9.8208747e-08 5.1612999e-07 2.6787624e-07 -4.8937999e-07 -0.0065364385 0 5597700 -0.0065364392 -0.0065364392 9.7590767e-08 5.1342937e-07 2.6646131e-07 -4.8711838e-07 -0.0065364392 0 5597800 -0.00653644 -0.00653644 9.6981499e-08 5.1076084e-07 2.6506334e-07 -4.8487968e-07 -0.00653644 0 5597900 -0.0065364407 -0.0065364407 9.6380764e-08 5.0812378e-07 2.6368202e-07 -4.8266351e-07 -0.0065364407 0 5598000 -0.0065364414 -0.0065364414 9.5788389e-08 5.0551758e-07 2.6231703e-07 -4.8046944e-07 -0.0065364414 0 5598100 -0.0065364421 -0.0065364421 9.5204183e-08 5.0294163e-07 2.6096804e-07 -4.7829712e-07 -0.0065364421 0 5598200 -0.0065364428 -0.0065364428 9.4628009e-08 5.0039541e-07 2.5963477e-07 -4.7614615e-07 -0.0065364428 0 5598300 -0.0065364435 -0.0065364435 9.405967e-08 4.9787829e-07 2.5831689e-07 -4.7401617e-07 -0.0065364435 0 5598400 -0.0065364442 -0.0065364442 9.3499017e-08 4.9538975e-07 2.5701412e-07 -4.7190682e-07 -0.0065364442 0 5598500 -0.0065364449 -0.0065364449 9.2945897e-08 4.9292926e-07 2.5572618e-07 -4.6981775e-07 -0.0065364449 0 5598600 -0.0065364456 -0.0065364456 9.2400159e-08 4.904963e-07 2.544528e-07 -4.6774862e-07 -0.0065364456 0 5598700 -0.0065364463 -0.0065364463 9.1861643e-08 4.8809035e-07 2.5319369e-07 -4.6569911e-07 -0.0065364463 0 5598800 -0.006536447 -0.006536447 9.133022e-08 4.8571093e-07 2.5194861e-07 -4.6366888e-07 -0.006536447 0 5598900 -0.0065364477 -0.0065364477 9.0805742e-08 4.8335754e-07 2.5071729e-07 -4.616576e-07 -0.0065364477 0 5599000 -0.0065364484 -0.0065364484 9.0288074e-08 4.8102971e-07 2.4949948e-07 -4.5966496e-07 -0.0065364484 0 5599100 -0.006536449 -0.006536449 8.9777076e-08 4.7872698e-07 2.4829493e-07 -4.5769069e-07 -0.006536449 0 5599200 -0.0065364497 -0.0065364497 8.9272622e-08 4.764489e-07 2.4710342e-07 -4.5573446e-07 -0.0065364497 0 5599300 -0.0065364504 -0.0065364504 8.8774577e-08 4.7419503e-07 2.459247e-07 -4.53796e-07 -0.0065364504 0 5599400 -0.0065364511 -0.0065364511 8.8282826e-08 4.7196495e-07 2.4475854e-07 -4.5187501e-07 -0.0065364511 0 5599500 -0.0065364518 -0.0065364518 8.7797252e-08 4.6975824e-07 2.4360474e-07 -4.4997122e-07 -0.0065364518 0 5599600 -0.0065364524 -0.0065364524 8.7317722e-08 4.6757448e-07 2.4246306e-07 -4.4808437e-07 -0.0065364524 0 5599700 -0.0065364531 -0.0065364531 8.6844126e-08 4.6541327e-07 2.4133328e-07 -4.4621418e-07 -0.0065364531 0 5599800 -0.0065364538 -0.0065364538 8.6376352e-08 4.6327423e-07 2.4021523e-07 -4.443604e-07 -0.0065364538 0 5599900 -0.0065364544 -0.0065364544 8.59143e-08 4.6115698e-07 2.3910868e-07 -4.4252276e-07 -0.0065364544 0 5600000 -0.0065364551 -0.0065364551 8.5457839e-08 4.5906113e-07 2.3801343e-07 -4.4070105e-07 -0.0065364551 0 5600100 -0.0065364558 -0.0065364558 8.5006882e-08 4.5698634e-07 2.3692931e-07 -4.38895e-07 -0.0065364558 0 5600200 -0.0065364564 -0.0065364564 8.456133e-08 4.5493225e-07 2.3585612e-07 -4.3710437e-07 -0.0065364564 0 5600300 -0.0065364571 -0.0065364571 8.412107e-08 4.528985e-07 2.3479367e-07 -4.3532895e-07 -0.0065364571 0 5600400 -0.0065364577 -0.0065364577 8.3686012e-08 4.5088476e-07 2.3374177e-07 -4.3356849e-07 -0.0065364577 0 5600500 -0.0065364584 -0.0065364584 8.3256058e-08 4.4889069e-07 2.3270027e-07 -4.3182279e-07 -0.0065364584 0 5600600 -0.006536459 -0.006536459 8.2831117e-08 4.4691599e-07 2.3166898e-07 -4.3009162e-07 -0.006536459 0 5600700 -0.0065364597 -0.0065364597 8.2411101e-08 4.4496032e-07 2.3064776e-07 -4.2837478e-07 -0.0065364597 0 5600800 -0.0065364603 -0.0065364603 8.1995916e-08 4.4302338e-07 2.2963641e-07 -4.2667203e-07 -0.0065364603 0 5600900 -0.006536461 -0.006536461 8.1585477e-08 4.4110486e-07 2.2863478e-07 -4.2498321e-07 -0.006536461 0 5601000 -0.0065364616 -0.0065364616 8.1179697e-08 4.3920446e-07 2.2764271e-07 -4.2330809e-07 -0.0065364616 0 5601100 -0.0065364623 -0.0065364623 8.0778492e-08 4.3732191e-07 2.2666007e-07 -4.216465e-07 -0.0065364623 0 5601200 -0.0065364629 -0.0065364629 8.0381791e-08 4.3545692e-07 2.2568668e-07 -4.1999823e-07 -0.0065364629 0 5601300 -0.0065364635 -0.0065364635 7.9989505e-08 4.336092e-07 2.247224e-07 -4.1836309e-07 -0.0065364635 0 5601400 -0.0065364642 -0.0065364642 7.9601571e-08 4.3177851e-07 2.2376712e-07 -4.1674091e-07 -0.0065364642 0 5601500 -0.0065364648 -0.0065364648 7.9217889e-08 4.2996454e-07 2.2282064e-07 -4.1513151e-07 -0.0065364648 0 5601600 -0.0065364654 -0.0065364654 7.8838409e-08 4.2816706e-07 2.2188287e-07 -4.135347e-07 -0.0065364654 0 5601700 -0.0065364661 -0.0065364661 7.8463045e-08 4.2638582e-07 2.2095366e-07 -4.1195034e-07 -0.0065364661 0 5601800 -0.0065364667 -0.0065364667 7.8091731e-08 4.2462055e-07 2.2003287e-07 -4.1037822e-07 -0.0065364667 0 5601900 -0.0065364673 -0.0065364673 7.77244e-08 4.2287102e-07 2.1912038e-07 -4.088182e-07 -0.0065364673 0 5602000 -0.0065364679 -0.0065364679 7.7360984e-08 4.2113699e-07 2.1821607e-07 -4.0727011e-07 -0.0065364679 0 5602100 -0.0065364686 -0.0065364686 7.7001415e-08 4.1941824e-07 2.173198e-07 -4.0573379e-07 -0.0065364686 0 5602200 -0.0065364692 -0.0065364692 7.664562e-08 4.1771451e-07 2.1643146e-07 -4.0420911e-07 -0.0065364692 0 5602300 -0.0065364698 -0.0065364698 7.6293554e-08 4.1602561e-07 2.1555093e-07 -4.0269587e-07 -0.0065364698 0 5602400 -0.0065364704 -0.0065364704 7.5945151e-08 4.1435132e-07 2.1467809e-07 -4.0119396e-07 -0.0065364704 0 5602500 -0.006536471 -0.006536471 7.5600336e-08 4.1269139e-07 2.1381283e-07 -3.9970321e-07 -0.006536471 0 5602600 -0.0065364716 -0.0065364716 7.5259072e-08 4.1104565e-07 2.1295505e-07 -3.9822348e-07 -0.0065364716 0 5602700 -0.0065364722 -0.0065364722 7.4921276e-08 4.0941387e-07 2.1210461e-07 -3.9675464e-07 -0.0065364722 0 5602790 -0.0065364728 -0.0065364728 7.4620195e-08 4.0795704e-07 2.1134543e-07 -3.9544189e-07 -0.0065364728 0 Loop time of 43.7221 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653640054191 -0.00653647278371 -0.00653647278976 Force two-norm initial, final = 2.94608e-06 2.46124e-06 Force max component initial, final = 5.65659e-07 4.53285e-07 Final line search alpha, max atom move = 1 4.53285e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.371 | 39.371 | 39.371 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0964 | 1.0964 | 1.0964 | 0.0 | 2.51 Output | 0.019826 | 0.019826 | 0.019826 | 0.0 | 0.05 Modify | 0.031172 | 0.031172 | 0.031172 | 0.0 | 0.07 Other | | 3.203 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5602790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5602790 -0.0065370581 -0.0065370581 -0.00086423628 0.00050238518 -0.00019461253 -0.0029004815 -0.0065370581 0 5602800 -0.0065370585 -0.0065370585 -0.00020723098 0.0004514826 6.8833133e-05 -0.0011420087 -0.0065370585 0 5602900 -0.0065370593 -0.0065370593 -4.5854385e-07 -4.3575387e-07 -9.5481429e-07 1.4936604e-08 -0.0065370593 0 5603000 -0.00653706 -0.00653706 -4.4257336e-07 -1.0957403e-06 -6.1273689e-07 3.8075717e-07 -0.00653706 0 5603100 -0.0065370607 -0.0065370607 -4.281498e-07 -1.0586235e-06 -5.900393e-07 3.642134e-07 -0.0065370607 0 5603200 -0.0065370613 -0.0065370613 -4.1421291e-07 -1.0212333e-06 -5.6934633e-07 3.4794091e-07 -0.0065370613 0 5603300 -0.006537062 -0.006537062 -4.0074447e-07 -9.8500418e-07 -5.4930588e-07 3.3207664e-07 -0.006537062 0 5603400 -0.0065370626 -0.0065370626 -3.8772697e-07 -9.4990263e-07 -5.298929e-07 3.1661462e-07 -0.0065370626 0 5603500 -0.0065370633 -0.0065370633 -3.7514358e-07 -9.1589241e-07 -5.1108692e-07 3.0154858e-07 -0.0065370633 0 5603600 -0.0065370639 -0.0065370639 -3.6297821e-07 -8.8293853e-07 -4.9286813e-07 2.8687203e-07 -0.0065370639 0 5603700 -0.0065370645 -0.0065370645 -3.5121545e-07 -8.5100711e-07 -4.7521748e-07 2.7257823e-07 -0.0065370645 0 5603800 -0.0065370652 -0.0065370652 -3.3984052e-07 -8.200654e-07 -4.5811649e-07 2.5866034e-07 -0.0065370652 0 5603900 -0.0065370658 -0.0065370658 -3.2883923e-07 -7.9008172e-07 -4.4154734e-07 2.4511136e-07 -0.0065370658 0 5604000 -0.0065370664 -0.0065370664 -3.1819801e-07 -7.610254e-07 -4.2549279e-07 2.3192417e-07 -0.0065370664 0 5604100 -0.006537067 -0.006537067 -3.0790381e-07 -7.3286684e-07 -4.099362e-07 2.190916e-07 -0.006537067 0 5604200 -0.0065370675 -0.0065370675 -2.9794415e-07 -7.0557737e-07 -3.9486149e-07 2.0660642e-07 -0.0065370675 0 5604300 -0.0065370681 -0.0065370681 -2.8830699e-07 -6.7912922e-07 -3.8025309e-07 1.9446135e-07 -0.0065370681 0 5604400 -0.0065370687 -0.0065370687 -2.7898085e-07 -6.5349563e-07 -3.66096e-07 1.8264909e-07 -0.0065370687 0 5604500 -0.0065370692 -0.0065370692 -2.6995465e-07 -6.2865064e-07 -3.523757e-07 1.7116238e-07 -0.0065370692 0 5604600 -0.0065370698 -0.0065370698 -2.6121778e-07 -6.0456916e-07 -3.3907813e-07 1.5999395e-07 -0.0065370698 0 5604700 -0.0065370704 -0.0065370704 -2.5276003e-07 -5.8122691e-07 -3.2618975e-07 1.4913657e-07 -0.0065370704 0 5604800 -0.0065370709 -0.0065370709 -2.445716e-07 -5.5860044e-07 -3.1369742e-07 1.3858306e-07 -0.0065370709 0 5604900 -0.0065370715 -0.0065370715 -2.3664307e-07 -5.3666702e-07 -3.0158849e-07 1.283263e-07 -0.0065370715 0 5605000 -0.006537072 -0.006537072 -2.2896539e-07 -5.1540468e-07 -2.8985069e-07 1.1835921e-07 -0.006537072 0 5605100 -0.0065370725 -0.0065370725 -2.2152985e-07 -4.9479219e-07 -2.7847218e-07 1.0867483e-07 -0.0065370725 0 5605200 -0.0065370731 -0.0065370731 -2.1432808e-07 -4.7480899e-07 -2.674415e-07 9.9266263e-08 -0.0065370731 0 5605300 -0.0065370736 -0.0065370736 -2.0735204e-07 -4.5543519e-07 -2.5674759e-07 9.0126654e-08 -0.0065370736 0 5605400 -0.0065370741 -0.0065370741 -2.0059398e-07 -4.3665155e-07 -2.4637973e-07 8.1249344e-08 -0.0065370741 0 5605500 -0.0065370746 -0.0065370746 -1.9404646e-07 -4.1843946e-07 -2.3632758e-07 7.2627669e-08 -0.0065370746 0 5605600 -0.0065370751 -0.0065370751 -1.8770229e-07 -4.0078091e-07 -2.2658112e-07 6.4255161e-08 -0.0065370751 0 5605700 -0.0065370756 -0.0065370756 -1.8155459e-07 -3.836585e-07 -2.1713068e-07 5.6125404e-08 -0.0065370756 0 5605800 -0.0065370761 -0.0065370761 -1.7559671e-07 -3.6705536e-07 -2.0796689e-07 4.8232109e-08 -0.0065370761 0 5605900 -0.0065370767 -0.0065370767 -1.6982226e-07 -3.5095519e-07 -1.9908071e-07 4.0569109e-08 -0.0065370767 0 5606000 -0.0065370772 -0.0065370772 -1.6422508e-07 -3.3534223e-07 -1.9046337e-07 3.3130367e-08 -0.0065370772 0 5606100 -0.0065370776 -0.0065370776 -1.5879922e-07 -3.2020117e-07 -1.8210641e-07 2.5909927e-08 -0.0065370776 0 5606200 -0.0065370781 -0.0065370781 -1.5353898e-07 -3.0551729e-07 -1.7400166e-07 1.8901994e-08 -0.0065370781 0 5606300 -0.0065370786 -0.0065370786 -1.4843887e-07 -2.9127628e-07 -1.6614119e-07 1.2100851e-08 -0.0065370786 0 5606400 -0.0065370791 -0.0065370791 -1.4349356e-07 -2.7746431e-07 -1.5851732e-07 5.5009492e-09 -0.0065370791 0 5606500 -0.0065370796 -0.0065370796 -1.3869795e-07 -2.6406801e-07 -1.5112266e-07 -9.0317635e-10 -0.0065370796 0 5606600 -0.0065370801 -0.0065370801 -1.340471e-07 -2.5107442e-07 -1.4395003e-07 -7.1168506e-09 -0.0065370801 0 5606700 -0.0065370806 -0.0065370806 -1.2953628e-07 -2.3847102e-07 -1.3699252e-07 -1.3145291e-08 -0.0065370806 0 5606800 -0.006537081 -0.006537081 -1.2516088e-07 -2.2624569e-07 -1.302434e-07 -1.8993554e-08 -0.006537081 0 5606900 -0.0065370815 -0.0065370815 -1.209165e-07 -2.1438668e-07 -1.2369618e-07 -2.4666652e-08 -0.0065370815 0 5607000 -0.006537082 -0.006537082 -1.1679888e-07 -2.0288264e-07 -1.1734459e-07 -3.0169414e-08 -0.006537082 0 5607100 -0.0065370825 -0.0065370825 -1.128039e-07 -1.9172259e-07 -1.1118255e-07 -3.5506563e-08 -0.0065370825 0 5607200 -0.0065370829 -0.0065370829 -1.0892762e-07 -1.808959e-07 -1.052042e-07 -4.0682745e-08 -0.0065370829 0 5607300 -0.0065370834 -0.0065370834 -1.0516617e-07 -1.7039225e-07 -9.940383e-08 -4.5702435e-08 -0.0065370834 0 5607400 -0.0065370839 -0.0065370839 -1.0151589e-07 -1.602017e-07 -9.3775944e-08 -5.0570038e-08 -0.0065370839 0 5607500 -0.0065370843 -0.0065370843 -9.7973222e-08 -1.503146e-07 -8.831523e-08 -5.5289834e-08 -0.0065370843 0 5607600 -0.0065370848 -0.0065370848 -9.4534717e-08 -1.4072163e-07 -8.3016532e-08 -5.9865987e-08 -0.0065370848 0 5607700 -0.0065370853 -0.0065370853 -9.1197046e-08 -1.3141373e-07 -7.7874845e-08 -6.4302562e-08 -0.0065370853 0 5607800 -0.0065370857 -0.0065370857 -8.795702e-08 -1.2238218e-07 -7.2885363e-08 -6.8603518e-08 -0.0065370857 0 5607900 -0.0065370862 -0.0065370862 -8.481153e-08 -1.1361849e-07 -6.8043401e-08 -7.2772701e-08 -0.0065370862 0 5608000 -0.0065370866 -0.0065370866 -8.1757608e-08 -1.0511449e-07 -6.3344456e-08 -7.6813881e-08 -0.0065370866 0 5608100 -0.0065370871 -0.0065370871 -7.8792346e-08 -9.6862225e-08 -5.8784147e-08 -8.0730667e-08 -0.0065370871 0 5608200 -0.0065370875 -0.0065370875 -7.5912964e-08 -8.8854021e-08 -5.4358217e-08 -8.4526653e-08 -0.0065370875 0 5608300 -0.006537088 -0.006537088 -7.3116782e-08 -8.1082467e-08 -5.0062605e-08 -8.8205273e-08 -0.006537088 0 5608400 -0.0065370884 -0.0065370884 -7.040119e-08 -7.3540331e-08 -4.5893324e-08 -9.1769914e-08 -0.0065370884 0 5608500 -0.0065370889 -0.0065370889 -6.7763664e-08 -6.6220654e-08 -4.1846524e-08 -9.5223814e-08 -0.0065370889 0 5608600 -0.0065370893 -0.0065370893 -6.5201796e-08 -5.9116709e-08 -3.7918508e-08 -9.8570172e-08 -0.0065370893 0 5608700 -0.0065370897 -0.0065370897 -6.2713225e-08 -5.2221938e-08 -3.410566e-08 -1.0181208e-07 -0.0065370897 0 5608800 -0.0065370902 -0.0065370902 -6.0295687e-08 -4.5530015e-08 -3.0404501e-08 -1.0495254e-07 -0.0065370902 0 5608900 -0.0065370906 -0.0065370906 -5.7946987e-08 -3.9034829e-08 -2.681165e-08 -1.0799448e-07 -0.0065370906 0 5609000 -0.0065370911 -0.0065370911 -5.5665009e-08 -3.2730435e-08 -2.3323845e-08 -1.1094075e-07 -0.0065370911 0 5609100 -0.0065370915 -0.0065370915 -5.3447707e-08 -2.6611102e-08 -1.9937927e-08 -1.1379409e-07 -0.0065370915 0 5609200 -0.0065370919 -0.0065370919 -5.129309e-08 -2.0671246e-08 -1.6650823e-08 -1.165572e-07 -0.0065370919 0 5609300 -0.0065370924 -0.0065370924 -4.9199252e-08 -1.4905489e-08 -1.3459577e-08 -1.1923269e-07 -0.0065370924 0 5609400 -0.0065370928 -0.0065370928 -4.7164337e-08 -9.3086208e-09 -1.0361304e-08 -1.2182309e-07 -0.0065370928 0 5609500 -0.0065370932 -0.0065370932 -4.5186558e-08 -3.8755831e-09 -7.3532348e-09 -1.2433086e-07 -0.0065370932 0 5609600 -0.0065370937 -0.0065370937 -4.3264185e-08 1.3985102e-09 -4.4326771e-09 -1.2675839e-07 -0.0065370937 0 5609700 -0.0065370941 -0.0065370941 -4.1395527e-08 6.5184323e-09 -1.5969995e-09 -1.2910801e-07 -0.0065370941 0 5609800 -0.0065370945 -0.0065370945 -3.9578982e-08 1.1488733e-08 1.1563013e-09 -1.3138198e-07 -0.0065370945 0 5609900 -0.0065370949 -0.0065370949 -3.7812974e-08 1.6313879e-08 3.8296779e-09 -1.3358248e-07 -0.0065370949 0 5610000 -0.0065370954 -0.0065370954 -3.6095982e-08 2.09982e-08 6.4255073e-09 -1.3571165e-07 -0.0065370954 0 5610100 -0.0065370958 -0.0065370958 -3.442654e-08 2.5545835e-08 8.9460875e-09 -1.3777154e-07 -0.0065370958 0 5610200 -0.0065370962 -0.0065370962 -3.280323e-08 2.9960861e-08 1.1393645e-08 -1.397642e-07 -0.0065370962 0 5610300 -0.0065370966 -0.0065370966 -3.1224678e-08 3.4247162e-08 1.377033e-08 -1.4169152e-07 -0.0065370966 0 5610400 -0.006537097 -0.006537097 -2.9689555e-08 3.8408545e-08 1.607822e-08 -1.4355543e-07 -0.006537097 0 5610500 -0.0065370975 -0.0065370975 -2.8196561e-08 4.2448722e-08 1.8319358e-08 -1.4535776e-07 -0.0065370975 0 5610600 -0.0065370979 -0.0065370979 -2.6744468e-08 4.6371208e-08 2.0495689e-08 -1.471003e-07 -0.0065370979 0 5610700 -0.0065370983 -0.0065370983 -2.5332061e-08 5.0179482e-08 2.2609122e-08 -1.4878479e-07 -0.0065370983 0 5610800 -0.0065370987 -0.0065370987 -2.3958164e-08 5.3876894e-08 2.4661498e-08 -1.5041288e-07 -0.0065370987 0 5610900 -0.0065370991 -0.0065370991 -2.262165e-08 5.7466669e-08 2.66546e-08 -1.5198622e-07 -0.0065370991 0 5611000 -0.0065370995 -0.0065370995 -2.132143e-08 6.0951966e-08 2.8590148e-08 -1.5350641e-07 -0.0065370995 0 5611100 -0.0065370999 -0.0065370999 -2.005645e-08 6.4335809e-08 3.046982e-08 -1.5497498e-07 -0.0065370999 0 5611200 -0.0065371003 -0.0065371003 -1.8825663e-08 6.762118e-08 3.229524e-08 -1.5639341e-07 -0.0065371003 0 5611300 -0.0065371007 -0.0065371007 -1.7628092e-08 7.0810913e-08 3.4067983e-08 -1.5776317e-07 -0.0065371007 0 5611400 -0.0065371012 -0.0065371012 -1.6462762e-08 7.3907799e-08 3.5789571e-08 -1.5908566e-07 -0.0065371012 0 5611500 -0.0065371016 -0.0065371016 -1.5328741e-08 7.6914514e-08 3.7461487e-08 -1.6036222e-07 -0.0065371016 0 5611600 -0.006537102 -0.006537102 -1.4225133e-08 7.9833667e-08 3.9085161e-08 -1.6159423e-07 -0.006537102 0 5611700 -0.0065371024 -0.0065371024 -1.3151063e-08 8.2667777e-08 4.0661973e-08 -1.6278294e-07 -0.0065371024 0 5611800 -0.0065371028 -0.0065371028 -1.2105663e-08 8.5419319e-08 4.219329e-08 -1.639296e-07 -0.0065371028 0 5611900 -0.0065371032 -0.0065371032 -1.1088136e-08 8.8090627e-08 4.3680401e-08 -1.6503544e-07 -0.0065371032 0 5612000 -0.0065371036 -0.0065371036 -1.0097674e-08 9.068403e-08 4.5124567e-08 -1.6610162e-07 -0.0065371036 0 5612100 -0.006537104 -0.006537104 -9.133509e-09 9.3201741e-08 4.6527026e-08 -1.6712929e-07 -0.006537104 0 5612200 -0.0065371044 -0.0065371044 -8.194876e-09 9.5645958e-08 4.7888975e-08 -1.6811956e-07 -0.0065371044 0 5612300 -0.0065371048 -0.0065371048 -7.2810823e-09 9.8018728e-08 4.921154e-08 -1.6907352e-07 -0.0065371048 0 5612400 -0.0065371052 -0.0065371052 -6.3914029e-09 1.0032212e-07 5.0495858e-08 -1.6999219e-07 -0.0065371052 0 5612500 -0.0065371056 -0.0065371056 -5.5251548e-09 1.0255811e-07 5.1743021e-08 -1.708766e-07 -0.0065371056 0 5612600 -0.006537106 -0.006537106 -4.6816977e-09 1.0472858e-07 5.2954061e-08 -1.7172773e-07 -0.006537106 0 5612700 -0.0065371063 -0.0065371063 -3.8603631e-09 1.0683542e-07 5.4130021e-08 -1.7254653e-07 -0.0065371063 0 5612790 -0.0065371067 -0.0065371067 -3.1395752e-09 1.0867865e-07 5.5159199e-08 -1.7325657e-07 -0.0065371067 0 Loop time of 43.806 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653705811757 -0.00653710669447 -0.00653710669839 Force two-norm initial, final = 8.26258e-06 1.97912e-06 Force max component initial, final = 7.68106e-06 3.6743e-07 Final line search alpha, max atom move = 1 3.6743e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.912 | 39.912 | 39.912 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8974 | 0.8974 | 0.8974 | 0.0 | 2.05 Output | 0.0033991 | 0.0033991 | 0.0033991 | 0.0 | 0.01 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.25 Other | | 2.884 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5612790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5612790 -0.00653848 -0.00653848 -0.0020299296 0.00071238243 -0.00050938647 -0.0062927847 -0.00653848 0 5612800 -0.0065384815 -0.0065384815 -0.00048663068 0.00082873922 0.00015804948 -0.0024466808 -0.0065384815 0 5612900 -0.0065384831 -0.0065384831 -1.1230449e-06 -1.4796645e-06 -2.1338637e-06 2.4439335e-07 -0.0065384831 0 5613000 -0.0065384843 -0.0065384843 -1.0880063e-06 -2.7031747e-06 -1.5990842e-06 1.0382402e-06 -0.0065384843 0 5613100 -0.0065384854 -0.0065384854 -1.0562305e-06 -2.6320345e-06 -1.5530687e-06 1.0164118e-06 -0.0065384854 0 5613200 -0.0065384866 -0.0065384866 -1.0255398e-06 -2.5603927e-06 -1.510638e-06 9.9441135e-07 -0.0065384866 0 5613300 -0.0065384876 -0.0065384876 -9.9589095e-07 -2.4908042e-06 -1.469452e-06 9.7258331e-07 -0.0065384876 0 5613400 -0.0065384886 -0.0065384886 -9.6724287e-07 -2.4232141e-06 -1.4294655e-06 9.5095103e-07 -0.0065384886 0 5613500 -0.0065384896 -0.0065384896 -9.3955618e-07 -2.3575624e-06 -1.3906414e-06 9.2953525e-07 -0.0065384896 0 5613600 -0.0065384906 -0.0065384906 -9.1279342e-07 -2.2937908e-06 -1.3529438e-06 9.0835438e-07 -0.0065384906 0 5613700 -0.0065384915 -0.0065384915 -8.8691872e-07 -2.231843e-06 -1.3163379e-06 8.874247e-07 -0.0065384915 0 5613800 -0.0065384924 -0.0065384924 -8.618979e-07 -2.1716643e-06 -1.2807899e-06 8.6676052e-07 -0.0065384924 0 5613900 -0.0065384932 -0.0065384932 -8.3769827e-07 -2.1132018e-06 -1.2462673e-06 8.4637429e-07 -0.0065384932 0 5614000 -0.0065384941 -0.0065384941 -8.1428861e-07 -2.0564039e-06 -1.2127387e-06 8.2627682e-07 -0.0065384941 0 5614100 -0.0065384949 -0.0065384949 -7.9163904e-07 -2.001221e-06 -1.1801735e-06 8.0647737e-07 -0.0065384949 0 5614200 -0.0065384956 -0.0065384956 -7.6972103e-07 -1.9476047e-06 -1.1485422e-06 7.8698381e-07 -0.0065384956 0 5614300 -0.0065384964 -0.0065384964 -7.4850724e-07 -1.8955082e-06 -1.1178162e-06 7.6780267e-07 -0.0065384964 0 5614400 -0.0065384971 -0.0065384971 -7.2797156e-07 -1.8448861e-06 -1.0879679e-06 7.4893931e-07 -0.0065384971 0 5614500 -0.0065384978 -0.0065384978 -7.0808896e-07 -1.7956943e-06 -1.0589706e-06 7.3039804e-07 -0.0065384978 0 5614600 -0.0065384985 -0.0065384985 -6.8883549e-07 -1.7478904e-06 -1.0307982e-06 7.1218211e-07 -0.0065384985 0 5614700 -0.0065384991 -0.0065384991 -6.701882e-07 -1.7014328e-06 -1.0034258e-06 6.9429391e-07 -0.0065384991 0 5614800 -0.0065384998 -0.0065384998 -6.5212512e-07 -1.6562814e-06 -9.7682894e-07 6.7673499e-07 -0.0065384998 0 5614900 -0.0065385004 -0.0065385004 -6.346252e-07 -1.6123975e-06 -9.5098423e-07 6.5950613e-07 -0.0065385004 0 5615000 -0.006538501 -0.006538501 -6.1766823e-07 -1.5697433e-06 -9.2586887e-07 6.4260747e-07 -0.006538501 0 5615100 -0.0065385016 -0.0065385016 -6.0123485e-07 -1.5282822e-06 -9.014608e-07 6.2603846e-07 -0.0065385016 0 5615200 -0.0065385022 -0.0065385022 -5.8530652e-07 -1.4879789e-06 -8.7773869e-07 6.0979804e-07 -0.0065385022 0 5615300 -0.0065385027 -0.0065385027 -5.698654e-07 -1.448799e-06 -8.5468184e-07 5.9388463e-07 -0.0065385027 0 5615400 -0.0065385033 -0.0065385033 -5.5489441e-07 -1.4107092e-06 -8.3227024e-07 5.782962e-07 -0.0065385033 0 5615500 -0.0065385038 -0.0065385038 -5.4037714e-07 -1.3736772e-06 -8.1048449e-07 5.6303026e-07 -0.0065385038 0 5615600 -0.0065385043 -0.0065385043 -5.2629784e-07 -1.3376718e-06 -7.8930581e-07 5.4808403e-07 -0.0065385043 0 5615700 -0.0065385048 -0.0065385048 -5.1264138e-07 -1.3026625e-06 -7.6871601e-07 5.3345435e-07 -0.0065385048 0 5615800 -0.0065385053 -0.0065385053 -4.9939321e-07 -1.2686199e-06 -7.4869747e-07 5.1913777e-07 -0.0065385053 0 5615900 -0.0065385058 -0.0065385058 -4.8653938e-07 -1.2355156e-06 -7.292331e-07 5.0513059e-07 -0.0065385058 0 5616000 -0.0065385063 -0.0065385063 -4.7406648e-07 -1.2033219e-06 -7.103064e-07 4.9142889e-07 -0.0065385063 0 5616100 -0.0065385068 -0.0065385068 -4.6196159e-07 -1.172012e-06 -6.9190133e-07 4.7802854e-07 -0.0065385068 0 5616200 -0.0065385072 -0.0065385072 -4.5021231e-07 -1.1415598e-06 -6.7400237e-07 4.6492524e-07 -0.0065385072 0 5616300 -0.0065385077 -0.0065385077 -4.3880671e-07 -1.1119402e-06 -6.565945e-07 4.5211456e-07 -0.0065385077 0 5616400 -0.0065385081 -0.0065385081 -4.2773332e-07 -1.0831287e-06 -6.3966315e-07 4.3959192e-07 -0.0065385081 0 5616500 -0.0065385085 -0.0065385085 -4.1698108e-07 -1.0551017e-06 -6.231942e-07 4.2735263e-07 -0.0065385085 0 5616600 -0.006538509 -0.006538509 -4.0653939e-07 -1.0278361e-06 -6.0717398e-07 4.1539193e-07 -0.006538509 0 5616700 -0.0065385094 -0.0065385094 -3.9639798e-07 -1.0013097e-06 -5.9158924e-07 4.0370501e-07 -0.0065385094 0 5616800 -0.0065385098 -0.0065385098 -3.8654703e-07 -9.755009e-07 -5.7642715e-07 3.9228696e-07 -0.0065385098 0 5616900 -0.0065385102 -0.0065385102 -3.7697704e-07 -9.5038873e-07 -5.6167526e-07 3.8113286e-07 -0.0065385102 0 5617000 -0.0065385106 -0.0065385106 -3.676789e-07 -9.259529e-07 -5.4732153e-07 3.7023774e-07 -0.0065385106 0 5617100 -0.006538511 -0.006538511 -3.5864377e-07 -9.0217371e-07 -5.3335426e-07 3.5959666e-07 -0.006538511 0 5617200 -0.0065385114 -0.0065385114 -3.4986319e-07 -8.7903208e-07 -5.1976213e-07 3.4920463e-07 -0.0065385114 0 5617300 -0.0065385117 -0.0065385117 -3.41329e-07 -8.5650949e-07 -5.0653418e-07 3.3905668e-07 -0.0065385117 0 5617400 -0.0065385121 -0.0065385121 -3.3303328e-07 -8.3458798e-07 -4.9365975e-07 3.2914788e-07 -0.0065385121 0 5617500 -0.0065385125 -0.0065385125 -3.2496848e-07 -8.1325014e-07 -4.8112857e-07 3.1947326e-07 -0.0065385125 0 5617600 -0.0065385128 -0.0065385128 -3.1712726e-07 -7.924791e-07 -4.6893062e-07 3.1002795e-07 -0.0065385128 0 5617700 -0.0065385132 -0.0065385132 -3.0950254e-07 -7.7225849e-07 -4.5705621e-07 3.0080708e-07 -0.0065385132 0 5617800 -0.0065385136 -0.0065385136 -3.0208753e-07 -7.5257242e-07 -4.4549599e-07 2.9180583e-07 -0.0065385136 0 5617900 -0.0065385139 -0.0065385139 -2.9487563e-07 -7.3340549e-07 -4.3424083e-07 2.8301943e-07 -0.0065385139 0 5618000 -0.0065385143 -0.0065385143 -2.8786053e-07 -7.147428e-07 -4.2328192e-07 2.7444314e-07 -0.0065385143 0 5618100 -0.0065385146 -0.0065385146 -2.8103607e-07 -6.9656983e-07 -4.1261069e-07 2.6607232e-07 -0.0065385146 0 5618200 -0.0065385149 -0.0065385149 -2.7439637e-07 -6.7887256e-07 -4.0221888e-07 2.5790234e-07 -0.0065385149 0 5618300 -0.0065385153 -0.0065385153 -2.6793571e-07 -6.6163736e-07 -3.9209844e-07 2.4992866e-07 -0.0065385153 0 5618400 -0.0065385156 -0.0065385156 -2.616486e-07 -6.4485103e-07 -3.8224158e-07 2.4214682e-07 -0.0065385156 0 5618500 -0.0065385159 -0.0065385159 -2.555297e-07 -6.2850075e-07 -3.7264073e-07 2.3455239e-07 -0.0065385159 0 5618600 -0.0065385162 -0.0065385162 -2.4957388e-07 -6.1257408e-07 -3.6328858e-07 2.2714104e-07 -0.0065385162 0 5618700 -0.0065385166 -0.0065385166 -2.4377618e-07 -5.97059e-07 -3.5417802e-07 2.1990849e-07 -0.0065385166 0 5618800 -0.0065385169 -0.0065385169 -2.381318e-07 -5.8194379e-07 -3.4530217e-07 2.1285056e-07 -0.0065385169 0 5618900 -0.0065385172 -0.0065385172 -2.3263611e-07 -5.6721711e-07 -3.3665434e-07 2.0596312e-07 -0.0065385172 0 5619000 -0.0065385175 -0.0065385175 -2.2728464e-07 -5.5286799e-07 -3.2822807e-07 1.9924213e-07 -0.0065385175 0 5619100 -0.0065385178 -0.0065385178 -2.2207306e-07 -5.3888571e-07 -3.2001706e-07 1.9268359e-07 -0.0065385178 0 5619200 -0.0065385181 -0.0065385181 -2.1699718e-07 -5.2525996e-07 -3.1201522e-07 1.8628364e-07 -0.0065385181 0 5619300 -0.0065385184 -0.0065385184 -2.1205297e-07 -5.1198069e-07 -3.0421666e-07 1.8003845e-07 -0.0065385184 0 5619400 -0.0065385187 -0.0065385187 -2.072365e-07 -4.9903814e-07 -2.9661564e-07 1.7394427e-07 -0.0065385187 0 5619500 -0.006538519 -0.006538519 -2.0254401e-07 -4.8642288e-07 -2.8920659e-07 1.6799743e-07 -0.006538519 0 5619600 -0.0065385193 -0.0065385193 -1.9797183e-07 -4.7412573e-07 -2.8198413e-07 1.6219437e-07 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-0.0065385242 0 5621500 -0.0065385245 -0.0065385245 -1.2987129e-07 -2.9052202e-07 -1.7410125e-07 7.5009416e-08 -0.0065385245 0 5621600 -0.0065385248 -0.0065385248 -1.2709441e-07 -2.8302725e-07 -1.6969459e-07 7.1438604e-08 -0.0065385248 0 5621700 -0.006538525 -0.006538525 -1.2438315e-07 -2.7570992e-07 -1.6539193e-07 6.7952411e-08 -0.006538525 0 5621800 -0.0065385253 -0.0065385253 -1.2173571e-07 -2.685653e-07 -1.6119052e-07 6.4548684e-08 -0.0065385253 0 5621900 -0.0065385255 -0.0065385255 -1.1915035e-07 -2.6158878e-07 -1.5708766e-07 6.122539e-08 -0.0065385255 0 5622000 -0.0065385258 -0.0065385258 -1.1662536e-07 -2.5477585e-07 -1.530807e-07 5.7980465e-08 -0.0065385258 0 5622100 -0.006538526 -0.006538526 -1.1415912e-07 -2.4812219e-07 -1.4916713e-07 5.4811951e-08 -0.006538526 0 5622200 -0.0065385263 -0.0065385263 -1.1175001e-07 -2.4162357e-07 -1.4534441e-07 5.1717949e-08 -0.0065385263 0 5622300 -0.0065385265 -0.0065385265 -1.0939651e-07 -2.352759e-07 -1.4161022e-07 4.8696587e-08 -0.0065385265 0 5622400 -0.0065385268 -0.0065385268 -1.070971e-07 -2.2907516e-07 -1.3796215e-07 4.5745994e-08 -0.0065385268 0 5622500 -0.006538527 -0.006538527 -1.0485036e-07 -2.2301752e-07 -1.3439799e-07 4.2864438e-08 -0.006538527 0 5622600 -0.0065385273 -0.0065385273 -1.0265484e-07 -2.1709922e-07 -1.3091551e-07 4.0050202e-08 -0.0065385273 0 5622700 -0.0065385275 -0.0065385275 -1.005092e-07 -2.1131657e-07 -1.2751258e-07 3.7301554e-08 -0.0065385275 0 5622790 -0.0065385277 -0.0065385277 -9.8619669e-08 -2.0622528e-07 -1.2451623e-07 3.4882511e-08 -0.0065385277 0 Loop time of 43.8049 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653848003406 -0.00653852774358 -0.00653852774601 Force two-norm initial, final = 1.72068e-05 1.56127e-06 Force max component initial, final = 1.66635e-05 2.87882e-07 Final line search alpha, max atom move = 1 2.87882e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.811 | 39.811 | 39.811 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70951 | 0.70951 | 0.70951 | 0.0 | 1.62 Output | 0.0034354 | 0.0034354 | 0.0034354 | 0.0 | 0.01 Modify | 0.071833 | 0.071833 | 0.071833 | 0.0 | 0.16 Other | | 3.209 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5622790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5622790 -0.0065400842 -0.0065400842 -0.0022918317 0.0017191307 -0.00049187944 -0.0081027464 -0.0065400842 0 5622800 -0.0065400868 -0.0065400868 -0.00055054675 0.0013969576 0.0001768599 -0.0032254578 -0.0065400868 0 5622900 -0.0065400896 -0.0065400896 -1.7025641e-06 -1.6313045e-06 -3.6160965e-06 1.3970865e-07 -0.0065400896 0 5623000 -0.0065400918 -0.0065400918 -1.6512083e-06 -3.7536828e-06 -2.4551948e-06 1.2552526e-06 -0.0065400918 0 5623100 -0.0065400939 -0.0065400939 -1.6040857e-06 -3.664309e-06 -2.3889489e-06 1.2410009e-06 -0.0065400939 0 5623200 -0.0065400959 -0.0065400959 -1.5586068e-06 -3.5727201e-06 -2.3287985e-06 1.2256983e-06 -0.0065400959 0 5623300 -0.0065400978 -0.0065400978 -1.5147039e-06 -3.4836375e-06 -2.2703465e-06 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-0.0065401504 0 5632400 -0.0065401506 -0.0065401506 -2.0068388e-07 -4.814922e-07 -3.1476525e-07 1.9420583e-07 -0.0065401506 0 5632500 -0.0065401508 -0.0065401508 -1.9724248e-07 -4.7279143e-07 -3.0911457e-07 1.9017856e-07 -0.0065401508 0 5632600 -0.006540151 -0.006540151 -1.9387626e-07 -4.6427868e-07 -3.0358572e-07 1.8623563e-07 -0.006540151 0 5632700 -0.0065401512 -0.0065401512 -1.9058325e-07 -4.5594919e-07 -2.9817566e-07 1.823751e-07 -0.0065401512 0 5632790 -0.0065401514 -0.0065401514 -1.8768054e-07 -4.4860549e-07 -2.9340564e-07 1.7896951e-07 -0.0065401514 0 Loop time of 43.8304 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654008415921 -0.00654015134832 -0.00654015135029 Force two-norm initial, final = 2.25024e-05 1.40176e-06 Force max component initial, final = 2.14531e-05 2.36662e-07 Final line search alpha, max atom move = 1 2.36662e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.252 | 39.252 | 39.252 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1985 | 1.1985 | 1.1985 | 0.0 | 2.73 Output | 0.0034451 | 0.0034451 | 0.0034451 | 0.0 | 0.01 Modify | 0.047618 | 0.047618 | 0.047618 | 0.0 | 0.11 Other | | 3.329 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5632790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5632790 -0.0065421899 -0.0065421899 -0.0029866285 0.0018174195 -0.00041020204 -0.010367103 -0.0065421899 0 5632800 -0.0065421941 -0.0065421941 -0.00071726982 0.0016007043 0.00036873565 -0.0041212494 -0.0065421941 0 5632900 -0.0065421988 -0.0065421988 -2.2823352e-06 -2.1460946e-06 -4.3766666e-06 -3.2424437e-07 -0.0065421988 0 5633000 -0.0065422025 -0.0065422025 -2.2145727e-06 -4.4557079e-06 -3.3363561e-06 1.148346e-06 -0.0065422025 0 5633100 -0.006542206 -0.006542206 -2.1523219e-06 -4.3556823e-06 -3.2529319e-06 1.1516485e-06 -0.006542206 0 5633200 -0.0065422094 -0.0065422094 -2.0922756e-06 -4.2534483e-06 -3.175997e-06 1.1526183e-06 -0.0065422094 0 5633300 -0.0065422126 -0.0065422126 -2.0343401e-06 -4.1538963e-06 -3.1011405e-06 1.1520165e-06 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0 5640600 -0.0065422932 -0.0065422932 -4.0622144e-07 -9.2521267e-07 -6.8983766e-07 3.9638602e-07 -0.0065422932 0 5640700 -0.0065422935 -0.0065422935 -3.9924949e-07 -9.0943048e-07 -6.7809932e-07 3.8978131e-07 -0.0065422935 0 5640800 -0.0065422939 -0.0065422939 -3.9243834e-07 -8.9399856e-07 -6.6662139e-07 3.8330493e-07 -0.0065422939 0 5640900 -0.0065422942 -0.0065422942 -3.8578351e-07 -8.7890792e-07 -6.5539719e-07 3.7695459e-07 -0.0065422942 0 5641000 -0.0065422946 -0.0065422946 -3.7928071e-07 -8.6414986e-07 -6.4442023e-07 3.7072796e-07 -0.0065422946 0 5641100 -0.0065422949 -0.0065422949 -3.7292574e-07 -8.4971586e-07 -6.3368415e-07 3.6462279e-07 -0.0065422949 0 5641200 -0.0065422952 -0.0065422952 -3.6671457e-07 -8.3559767e-07 -6.2318282e-07 3.586368e-07 -0.0065422952 0 5641300 -0.0065422956 -0.0065422956 -3.6064325e-07 -8.2178725e-07 -6.1291026e-07 3.5276776e-07 -0.0065422956 0 5641400 -0.0065422959 -0.0065422959 -3.5470802e-07 -8.0827682e-07 -6.0286067e-07 3.4701342e-07 -0.0065422959 0 5641500 -0.0065422962 -0.0065422962 -3.4890517e-07 -7.9505875e-07 -5.9302835e-07 3.4137158e-07 -0.0065422962 0 5641600 -0.0065422965 -0.0065422965 -3.4323115e-07 -7.8212565e-07 -5.8340785e-07 3.3584005e-07 -0.0065422965 0 5641700 -0.0065422968 -0.0065422968 -3.3768248e-07 -7.6947033e-07 -5.7399378e-07 3.3041668e-07 -0.0065422968 0 5641800 -0.006542355 -0.006542355 -3.4080313e-07 -1.0065539e-06 -4.1574062e-07 3.9988517e-07 -0.006542355 0 5641900 -0.0065423553 -0.0065423553 -3.348305e-07 -7.6512392e-07 -5.6957452e-07 3.3020693e-07 -0.0065423553 0 5642000 -0.0065423556 -0.0065423556 -3.2943206e-07 -7.5221115e-07 -5.609162e-07 3.2483117e-07 -0.0065423556 0 5642100 -0.0065423559 -0.0065423559 -3.2415243e-07 -7.4011793e-07 -5.5192611e-07 3.1958675e-07 -0.0065423559 0 5642200 -0.0065423562 -0.0065423562 -3.1898838e-07 -7.282845e-07 -5.4312637e-07 3.1444572e-07 -0.0065423562 0 5642300 -0.0065423565 -0.0065423565 -3.1393684e-07 -7.1670286e-07 -5.3451366e-07 3.0940599e-07 -0.0065423565 0 5642400 -0.0065423568 -0.0065423568 -3.0899483e-07 -7.0536668e-07 -5.2608328e-07 3.0446546e-07 -0.0065423568 0 5642500 -0.006542357 -0.006542357 -3.0415946e-07 -6.9426981e-07 -5.1783065e-07 2.9962208e-07 -0.006542357 0 5642600 -0.0065423573 -0.0065423573 -2.9942792e-07 -6.8340628e-07 -5.0975134e-07 2.9487385e-07 -0.0065423573 0 5642700 -0.0065423576 -0.0065423576 -2.947975e-07 -6.7277026e-07 -5.0184102e-07 2.9021877e-07 -0.0065423576 0 5642790 -0.0065423578 -0.0065423578 -2.9071439e-07 -6.6338768e-07 -4.9486272e-07 2.8610723e-07 -0.0065423578 0 Loop time of 43.8591 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654218987543 -0.00654235779684 -0.00654235779944 Force two-norm initial, final = 2.85887e-05 1.61315e-06 Force max component initial, final = 2.74431e-05 3.26176e-07 Final line search alpha, max atom move = 1 3.26176e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.657 | 39.657 | 39.657 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.31 Output | 0.0034277 | 0.0034277 | 0.0034277 | 0.0 | 0.01 Modify | 0.088232 | 0.088232 | 0.088232 | 0.0 | 0.20 Other | | 3.1 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5642790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5642790 -0.0065450038 -0.0065450038 -0.0038512459 0.0018484202 -0.00095866449 -0.012443493 -0.0065450038 0 5642800 -0.0065450098 -0.0065450098 -0.00092369367 0.0018415171 0.00028216635 -0.0048947644 -0.0065450098 0 5642900 -0.006545017 -0.006545017 -2.8289368e-06 -1.7940308e-06 -5.6716953e-06 -1.0210843e-06 -0.006545017 0 5643000 -0.0065450226 -0.0065450226 -2.7461076e-06 -4.7219105e-06 -4.2742609e-06 7.5784872e-07 -0.0065450226 0 5643100 -0.0065450281 -0.0065450281 -2.6696935e-06 -4.6224123e-06 -4.172647e-06 7.8597887e-07 -0.0065450281 0 5643200 -0.0065450333 -0.0065450333 -2.5960204e-06 -4.5192266e-06 -4.0791223e-06 8.1028776e-07 -0.0065450333 0 5643300 -0.0065450383 -0.0065450383 -2.5249693e-06 -4.4186522e-06 -3.9880171e-06 8.317614e-07 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0 5644300 -0.0065450783 -0.0065450783 -1.9364821e-06 -3.542832e-06 -3.1955257e-06 9.289115e-07 -0.0065450783 0 5644400 -0.0065450815 -0.0065450815 -1.8879445e-06 -3.4669091e-06 -3.1268966e-06 9.2997204e-07 -0.0065450815 0 5644500 -0.0065450846 -0.0065450846 -1.8409889e-06 -3.3928851e-06 -3.0599941e-06 9.2991241e-07 -0.0065450846 0 5644600 -0.0065450876 -0.0065450876 -1.7955529e-06 -3.3207097e-06 -2.9947719e-06 9.2882281e-07 -0.0065450876 0 5644700 -0.0065450905 -0.0065450905 -1.7515771e-06 -3.2503339e-06 -2.9311849e-06 9.2678752e-07 -0.0065450905 0 5644800 -0.0065450932 -0.0065450932 -1.7090047e-06 -3.18171e-06 -2.8691894e-06 9.2388526e-07 -0.0065450932 0 5644900 -0.0065450959 -0.0065450959 -1.6677816e-06 -3.1147918e-06 -2.8087427e-06 9.2018955e-07 -0.0065450959 0 5645000 -0.0065450985 -0.0065450985 -1.6278562e-06 -3.0495342e-06 -2.7498035e-06 9.15769e-07 -0.0065450985 0 5645100 -0.006545101 -0.006545101 -1.589179e-06 -2.9858933e-06 -2.6923314e-06 9.1068769e-07 -0.006545101 0 5645200 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-4.0586159e-07 -8.2001386e-07 -7.3952367e-07 3.4195277e-07 -0.0065451786 0 5652500 -0.006545179 -0.006545179 -4.0005308e-07 -8.0837935e-07 -7.2904159e-07 3.3726171e-07 -0.006545179 0 5652600 -0.0065451795 -0.0065451795 -3.9436433e-07 -7.9697853e-07 -7.1876995e-07 3.326555e-07 -0.0065451795 0 5652700 -0.00654518 -0.00654518 -3.8879227e-07 -7.8580576e-07 -7.0870371e-07 3.2813265e-07 -0.00654518 0 5652790 -0.0065451804 -0.0065451804 -3.8387474e-07 -7.7594074e-07 -6.9981562e-07 3.2413215e-07 -0.0065451804 0 Loop time of 43.8336 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654500378459 -0.00654518034999 -0.00654518035439 Force two-norm initial, final = 3.42907e-05 2.09946e-06 Force max component initial, final = 3.29313e-05 5.01258e-07 Final line search alpha, max atom move = 1 5.01258e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.901 | 39.901 | 39.901 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95008 | 0.95008 | 0.95008 | 0.0 | 2.17 Output | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.05 Modify | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.02 Other | | 2.948 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5652790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5652790 -0.0065481182 -0.0065481182 -0.0042323525 0.0021899299 -0.00096883496 -0.013918153 -0.0065481182 0 5652800 -0.0065481257 -0.0065481257 -0.0010146549 0.0021094484 0.00034648923 -0.0054999023 -0.0065481257 0 5652900 -0.0065481353 -0.0065481353 -3.1891499e-06 -9.3964968e-07 -6.6994994e-06 -1.9283007e-06 -0.0065481353 0 5653000 -0.0065481429 -0.0065481429 -3.0970791e-06 -4.3366378e-06 -5.1033235e-06 1.4872388e-07 -0.0065481429 0 5653100 -0.0065481503 -0.0065481503 -3.0119728e-06 -4.2503734e-06 -4.987713e-06 2.0216799e-07 -0.0065481503 0 5653200 -0.0065481573 -0.0065481573 -2.9299416e-06 -4.1590907e-06 -4.8812261e-06 2.5049207e-07 -0.0065481573 0 5653300 -0.0065481641 -0.0065481641 -2.8508503e-06 -4.0700742e-06 -4.7773802e-06 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-0.0065483675 0 5662400 -0.0065483683 -0.0065483683 -4.924983e-07 -8.2333131e-07 -9.6700181e-07 3.1283821e-07 -0.0065483683 0 5662500 -0.0065483691 -0.0065483691 -4.8590578e-07 -8.1240682e-07 -9.541434e-07 3.0883287e-07 -0.0065483691 0 5662600 -0.0065483698 -0.0065483698 -4.7944566e-07 -8.0169539e-07 -9.4153606e-07 3.0489447e-07 -0.0065483698 0 5662700 -0.0065483706 -0.0065483706 -4.7311458e-07 -7.9119202e-07 -9.2917393e-07 3.0102222e-07 -0.0065483706 0 5662790 -0.0065483712 -0.0065483712 -4.6752425e-07 -7.8191285e-07 -9.1825291e-07 2.9759302e-07 -0.0065483712 0 Loop time of 43.7361 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654811815621 -0.00654837123341 -0.0065483712407 Force two-norm initial, final = 3.84401e-05 2.70135e-06 Force max component initial, final = 3.68222e-05 6.65632e-07 Final line search alpha, max atom move = 1 6.65632e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.277 | 39.277 | 39.277 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2387 | 1.2387 | 1.2387 | 0.0 | 2.83 Output | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 0.01 Modify | 0.07204 | 0.07204 | 0.07204 | 0.0 | 0.16 Other | | 3.145 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5662790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5662790 -0.0065514461 -0.0065514461 -0.0043697653 0.0026903195 -0.0010064675 -0.014793148 -0.0065514461 0 5662800 -0.0065514548 -0.0065514548 -0.0010469617 0.0024073816 0.00033536533 -0.005883632 -0.0065514548 0 5662900 -0.0065514664 -0.0065514664 -3.3531888e-06 6.2807244e-07 -7.8071924e-06 -2.8804465e-06 -0.0065514664 0 5663000 -0.0065514758 -0.0065514758 -3.2576262e-06 -3.3737411e-06 -5.8336148e-06 -5.6552254e-07 -0.0065514758 0 5663100 -0.0065514848 -0.0065514848 -3.1691606e-06 -3.3110574e-06 -5.7063505e-06 -4.9007403e-07 -0.0065514848 0 5663200 -0.0065514935 -0.0065514935 -3.0839142e-06 -3.2414338e-06 -5.5895867e-06 -4.20722e-07 -0.0065514935 0 5663300 -0.0065515018 -0.0065515018 -3.0017436e-06 -3.1735586e-06 -5.4756124e-06 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-0.0065516982 0 5667900 -0.0065517005 -0.0065517005 -1.0931701e-06 -1.3282239e-06 -2.3090365e-06 3.5774996e-07 -0.0065517005 0 5668000 -0.0065517028 -0.0065517028 -1.0738605e-06 -1.3062361e-06 -2.2706693e-06 3.5532392e-07 -0.0065517028 0 5668100 -0.006551705 -0.006551705 -1.0550443e-06 -1.2847357e-06 -2.2331437e-06 3.527467e-07 -0.006551705 0 5668200 -0.0065517071 -0.0065517071 -1.0367058e-06 -1.2637107e-06 -2.1964394e-06 3.5003282e-07 -0.0065517071 0 5668300 -0.0065517093 -0.0065517093 -1.01883e-06 -1.2431492e-06 -2.1605366e-06 3.4719584e-07 -0.0065517093 0 5668400 -0.0065517113 -0.0065517113 -1.0014024e-06 -1.2230396e-06 -2.1254159e-06 3.4424847e-07 -0.0065517113 0 5668500 -0.0065517134 -0.0065517134 -9.8440887e-07 -1.2033707e-06 -2.0910584e-06 3.4120251e-07 -0.0065517134 0 5668600 -0.0065517154 -0.0065517154 -9.6783607e-07 -1.1841315e-06 -2.0574457e-06 3.3806908e-07 -0.0065517154 0 5668700 -0.0065517174 -0.0065517174 -9.5167097e-07 -1.1653115e-06 -2.0245599e-06 3.3485846e-07 -0.0065517174 0 5668800 -0.0065517193 -0.0065517193 -9.359011e-07 -1.1469002e-06 -1.9923834e-06 3.3158028e-07 -0.0065517193 0 5668900 -0.0065517212 -0.0065517212 -9.2051438e-07 -1.1288875e-06 -1.9608991e-06 3.2824353e-07 -0.0065517212 0 5669000 -0.0065517231 -0.0065517231 -9.0549922e-07 -1.1112637e-06 -1.9300905e-06 3.2485655e-07 -0.0065517231 0 5669100 -0.0065517249 -0.0065517249 -8.9084441e-07 -1.0940191e-06 -1.8999412e-06 3.2142714e-07 -0.0065517249 0 5669200 -0.0065517267 -0.0065517267 -8.7653916e-07 -1.0771445e-06 -1.8704355e-06 3.1796252e-07 -0.0065517267 0 5669300 -0.0065517285 -0.0065517285 -8.6257306e-07 -1.0606308e-06 -1.8415578e-06 3.1446941e-07 -0.0065517285 0 5669400 -0.0065517302 -0.0065517302 -8.4893605e-07 -1.0444691e-06 -1.8132932e-06 3.1095408e-07 -0.0065517302 0 5669500 -0.0065517319 -0.0065517319 -8.3561844e-07 -1.0286508e-06 -1.7856268e-06 3.0742231e-07 -0.0065517319 0 5669600 -0.0065517336 -0.0065517336 -8.2261088e-07 -1.0131675e-06 -1.7585445e-06 3.0387945e-07 -0.0065517336 0 5669700 -0.0065517353 -0.0065517353 -8.0990434e-07 -9.9801119e-07 -1.7320323e-06 3.0033049e-07 -0.0065517353 0 5669800 -0.0065517369 -0.0065517369 -7.9749009e-07 -9.8317378e-07 -1.7060765e-06 2.9678003e-07 -0.0065517369 0 5669900 -0.0065517385 -0.0065517385 -7.853597e-07 -9.6864754e-07 -1.6806639e-06 2.9323232e-07 -0.0065517385 0 5670000 -0.0065517401 -0.0065517401 -7.7350504e-07 -9.5442495e-07 -1.6557814e-06 2.8969128e-07 -0.0065517401 0 5670100 -0.0065517417 -0.0065517417 -7.6191826e-07 -9.4049867e-07 -1.6314166e-06 2.8616048e-07 -0.0065517417 0 5670200 -0.0065517432 -0.0065517432 -7.5059175e-07 -9.2686153e-07 -1.607557e-06 2.8264329e-07 -0.0065517432 0 5670300 -0.0065517447 -0.0065517447 -7.3951817e-07 -9.1350656e-07 -1.5841907e-06 2.7914274e-07 -0.0065517447 0 5670400 -0.0065517462 -0.0065517462 -7.2869044e-07 -9.0042697e-07 -1.561306e-06 2.7566161e-07 -0.0065517462 0 5670500 -0.0065517477 -0.0065517477 -7.1810167e-07 -8.8761614e-07 -1.5388913e-06 2.7220247e-07 -0.0065517477 0 5670600 -0.0065517492 -0.0065517492 -7.0774523e-07 -8.7506762e-07 -1.5169357e-06 2.6876766e-07 -0.0065517492 0 5670700 -0.0065517506 -0.0065517506 -6.9761473e-07 -8.6277515e-07 -1.4954283e-06 2.6535928e-07 -0.0065517506 0 5670800 -0.006551752 -0.006551752 -6.8770394e-07 -8.507326e-07 -1.4743585e-06 2.6197926e-07 -0.006551752 0 5670900 -0.0065517534 -0.0065517534 -6.7800684e-07 -8.38934e-07 -1.4537159e-06 2.5862936e-07 -0.0065517534 0 5671000 -0.0065517548 -0.0065517548 -6.6851763e-07 -8.2737355e-07 -1.4334905e-06 2.5531114e-07 -0.0065517548 0 5671100 -0.0065517561 -0.0065517561 -6.5923067e-07 -8.1604559e-07 -1.4136724e-06 2.5202601e-07 -0.0065517561 0 5671200 -0.0065517575 -0.0065517575 -6.5014053e-07 -8.049446e-07 -1.3942522e-06 2.4877524e-07 -0.0065517575 0 5671300 -0.0065517588 -0.0065517588 -6.4124193e-07 -7.9406522e-07 -1.3752205e-06 2.4555994e-07 -0.0065517588 0 5671400 -0.0065517601 -0.0065517601 -6.3252975e-07 -7.8340219e-07 -1.3565682e-06 2.4238112e-07 -0.0065517601 0 5671500 -0.0065517614 -0.0065517614 -6.2399905e-07 -7.7295043e-07 -1.3382864e-06 2.3923965e-07 -0.0065517614 0 5671600 -0.0065517627 -0.0065517627 -6.1564505e-07 -7.6270497e-07 -1.3203664e-06 2.3613625e-07 -0.0065517627 0 5671700 -0.0065517639 -0.0065517639 -6.0746307e-07 -7.5266094e-07 -1.3027999e-06 2.3307162e-07 -0.0065517639 0 5671800 -0.0065517651 -0.0065517651 -5.9944864e-07 -7.4281363e-07 -1.2855786e-06 2.3004629e-07 -0.0065517651 0 5671900 -0.0065517664 -0.0065517664 -5.9159738e-07 -7.3315844e-07 -1.2686944e-06 2.2706073e-07 -0.0065517664 0 5672000 -0.0065517676 -0.0065517676 -5.8390508e-07 -7.2369089e-07 -1.2521396e-06 2.2411529e-07 -0.0065517676 0 5672100 -0.0065517688 -0.0065517688 -5.7636763e-07 -7.1440661e-07 -1.2359066e-06 2.2121032e-07 -0.0065517688 0 5672200 -0.0065517699 -0.0065517699 -5.6898105e-07 -7.0530131e-07 -1.2199878e-06 2.18346e-07 -0.0065517699 0 5672300 -0.0065517711 -0.0065517711 -5.617415e-07 -6.9637086e-07 -1.2043761e-06 2.1552251e-07 -0.0065517711 0 5672400 -0.0065517723 -0.0065517723 -5.5464522e-07 -6.8761122e-07 -1.1890644e-06 2.1273993e-07 -0.0065517723 0 5672500 -0.0065517734 -0.0065517734 -5.476886e-07 -6.7901842e-07 -1.1740457e-06 2.0999832e-07 -0.0065517734 0 5672600 -0.0065517745 -0.0065517745 -5.4086813e-07 -6.7058863e-07 -1.1593134e-06 2.0729761e-07 -0.0065517745 0 5672700 -0.0065517756 -0.0065517756 -5.3418037e-07 -6.6231809e-07 -1.1448608e-06 2.0463779e-07 -0.0065517756 0 5672790 -0.0065517766 -0.0065517766 -5.2827213e-07 -6.5500776e-07 -1.1320874e-06 2.022788e-07 -0.0065517766 0 Loop time of 43.8163 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655144606265 -0.00655177660882 -0.00655177661974 Force two-norm initial, final = 4.1083e-05 3.30481e-06 Force max component initial, final = 3.91232e-05 8.10601e-07 Final line search alpha, max atom move = 1 8.10601e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8237 | 0.8237 | 0.8237 | 0.0 | 1.88 Output | 0.023793 | 0.023793 | 0.023793 | 0.0 | 0.05 Modify | 0.051659 | 0.051659 | 0.051659 | 0.0 | 0.12 Other | | 3.055 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5672790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5672790 -0.0065550763 -0.0065550763 -0.0046338474 0.002176135 -0.00098634721 -0.01509133 -0.0065550763 0 5672800 -0.0065550854 -0.0065550854 -0.0011079731 0.0022164863 0.00043003818 -0.0059704437 -0.0065550854 0 5672900 -0.0065550983 -0.0065550983 -3.3119538e-06 1.698677e-06 -8.0140862e-06 -3.6204522e-06 -0.0065550983 0 5673000 -0.0065551089 -0.0065551089 -3.2185404e-06 -2.0182436e-06 -6.4092847e-06 -1.2280929e-06 -0.0065551089 0 5673100 -0.0065551191 -0.0065551191 -3.1319953e-06 -1.9823705e-06 -6.2756555e-06 -1.1379598e-06 -0.0065551191 0 5673200 -0.006555129 -0.006555129 -3.0486296e-06 -1.9398657e-06 -6.1516306e-06 -1.0543925e-06 -0.006555129 0 5673300 -0.0065551385 -0.0065551385 -2.9683002e-06 -1.8985282e-06 -6.0304758e-06 -9.7589656e-07 -0.0065551385 0 5673400 -0.0065551477 -0.0065551477 -2.890874e-06 -1.858338e-06 -5.9121025e-06 -9.021814e-07 -0.0065551477 0 5673500 -0.0065551566 -0.0065551566 -2.8162245e-06 -1.8192562e-06 -5.7964437e-06 -8.3297361e-07 -0.0065551566 0 5673600 -0.0065551652 -0.0065551652 -2.7442316e-06 -1.7812456e-06 -5.683434e-06 -7.6801519e-07 -0.0065551652 0 5673700 -0.0065551735 -0.0065551735 -2.6747809e-06 -1.7442705e-06 -5.5730097e-06 -7.0706259e-07 -0.0065551735 0 5673800 -0.0065551815 -0.0065551815 -2.6077639e-06 -1.7082966e-06 -5.4651091e-06 -6.4988593e-07 -0.0065551815 0 5673900 -0.0065551893 -0.0065551893 -2.543077e-06 -1.6732912e-06 -5.3596715e-06 -5.9626825e-07 -0.0065551893 0 5674000 -0.0065551968 -0.0065551968 -2.4806219e-06 -1.6392228e-06 -5.2566382e-06 -5.4600475e-07 -0.0065551968 0 5674100 -0.0065552041 -0.0065552041 -2.420305e-06 -1.606061e-06 -5.1559518e-06 -4.9890213e-07 -0.0065552041 0 5674200 -0.0065552112 -0.0065552112 -2.362037e-06 -1.5737768e-06 -5.0575562e-06 -4.5477796e-07 -0.0065552112 0 5674300 -0.006555218 -0.006555218 -2.3057331e-06 -1.5423423e-06 -4.961397e-06 -4.1346003e-07 -0.006555218 0 5674400 -0.0065552246 -0.0065552246 -2.2513125e-06 -1.5117307e-06 -4.8674209e-06 -3.7478582e-07 -0.0065552246 0 5674500 -0.0065552311 -0.0065552311 -2.198698e-06 -1.4819161e-06 -4.775576e-06 -3.3860191e-07 -0.0065552311 0 5674600 -0.0065552373 -0.0065552373 -2.1478163e-06 -1.4528736e-06 -4.6858117e-06 -3.0476353e-07 -0.0065552373 0 5674700 -0.0065552434 -0.0065552434 -2.0985973e-06 -1.4245795e-06 -4.5980785e-06 -2.7313402e-07 -0.0065552434 0 5674800 -0.0065552493 -0.0065552493 -2.0509745e-06 -1.3970107e-06 -4.5123282e-06 -2.4358442e-07 -0.0065552493 0 5674900 -0.006555255 -0.006555255 -2.004884e-06 -1.3701451e-06 -4.4285139e-06 -2.1599302e-07 -0.006555255 0 5675000 -0.0065552606 -0.0065552606 -1.9602653e-06 -1.3439613e-06 -4.3465896e-06 -1.9024497e-07 -0.0065552606 0 5675100 -0.006555266 -0.006555266 -1.9170603e-06 -1.3184387e-06 -4.2665105e-06 -1.6623184e-07 -0.006555266 0 5675200 -0.0065552713 -0.0065552713 -1.8752139e-06 -1.2935576e-06 -4.1882328e-06 -1.4385137e-07 -0.0065552713 0 5675300 -0.0065552764 -0.0065552764 -1.8346733e-06 -1.2692988e-06 -4.111714e-06 -1.2300702e-07 -0.0065552764 0 5675400 -0.0065552814 -0.0065552814 -1.795388e-06 -1.2456439e-06 -4.0369124e-06 -1.0360774e-07 -0.0065552814 0 5675500 -0.0065552862 -0.0065552862 -1.75731e-06 -1.2225752e-06 -3.9637872e-06 -8.5567558e-08 -0.0065552862 0 5675600 -0.006555291 -0.006555291 -1.7203932e-06 -1.2000754e-06 -3.8922988e-06 -6.8805424e-08 -0.006555291 0 5675700 -0.0065552956 -0.0065552956 -1.6845938e-06 -1.1781281e-06 -3.8224085e-06 -5.3244804e-08 -0.0065552956 0 5675800 -0.0065553001 -0.0065553001 -1.6498697e-06 -1.1567171e-06 -3.7540785e-06 -3.8813586e-08 -0.0065553001 0 5675900 -0.0065553045 -0.0065553045 -1.6161808e-06 -1.1358271e-06 -3.6872717e-06 -2.5443634e-08 -0.0065553045 0 5676000 -0.0065553088 -0.0065553088 -1.5834887e-06 -1.1154431e-06 -3.6219522e-06 -1.3070783e-08 -0.0065553088 0 5676100 -0.006555313 -0.006555313 -1.5517567e-06 -1.0955508e-06 -3.5580848e-06 -1.6344281e-09 -0.006555313 0 5676200 -0.0065553171 -0.0065553171 -1.5209495e-06 -1.0761361e-06 -3.495635e-06 8.9225427e-09 -0.0065553171 0 5676300 -0.0065553211 -0.0065553211 -1.4910337e-06 -1.0571856e-06 -3.4345695e-06 1.8653993e-08 -0.0065553211 0 5676400 -0.006555325 -0.006555325 -1.461977e-06 -1.0386863e-06 -3.3748553e-06 2.7610731e-08 -0.006555325 0 5676500 -0.0065553288 -0.0065553288 -1.4337485e-06 -1.0206254e-06 -3.3164607e-06 3.5840665e-08 -0.0065553288 0 5676600 -0.0065553325 -0.0065553325 -1.4063187e-06 -1.002991e-06 -3.2593542e-06 4.3388966e-08 -0.0065553325 0 5676700 -0.0065553362 -0.0065553362 -1.3796595e-06 -9.8577105e-07 -3.2035055e-06 5.0298183e-08 -0.0065553362 0 5676800 -0.0065553397 -0.0065553397 -1.3537435e-06 -9.6895421e-07 -3.1488848e-06 5.6608485e-08 -0.0065553397 0 5676900 -0.0065553432 -0.0065553432 -1.328545e-06 -9.5252941e-07 -3.0954631e-06 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-0.0065554664 0 5682400 -0.006555468 -0.006555468 -5.8551151e-07 -4.3466394e-07 -1.3858145e-06 6.3943961e-08 -0.006555468 0 5682500 -0.0065554695 -0.0065554695 -5.786496e-07 -4.2960488e-07 -1.3690633e-06 6.2719348e-08 -0.0065554695 0 5682600 -0.006555471 -0.006555471 -5.7191853e-07 -4.2463893e-07 -1.3526252e-06 6.1508506e-08 -0.006555471 0 5682700 -0.0065554725 -0.0065554725 -5.6531503e-07 -4.1976395e-07 -1.3364932e-06 6.0312089e-08 -0.0065554725 0 5682790 -0.0065554738 -0.0065554738 -5.5947834e-07 -4.1545253e-07 -1.3222306e-06 5.9248073e-08 -0.0065554738 0 Loop time of 43.5994 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655507633793 -0.00655547382453 -0.00655547383933 Force two-norm initial, final = 4.17592e-05 3.84646e-06 Force max component initial, final = 3.98971e-05 9.28777e-07 Final line search alpha, max atom move = 1 9.28777e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97013 | 0.97013 | 0.97013 | 0.0 | 2.23 Output | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.09 Modify | 0.010736 | 0.010736 | 0.010736 | 0.0 | 0.02 Other | | 3.02 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5682790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5682790 -0.0065586595 -0.0065586595 -0.0044109032 0.001953419 -0.00086552687 -0.014320602 -0.0065586595 0 5682800 -0.0065586677 -0.0065586677 -0.0010526802 0.0020575454 0.00045316405 -0.0056687501 -0.0065586677 0 5682900 -0.0065586804 -0.0065586804 -2.9686935e-06 3.0488945e-06 -8.0178857e-06 -3.9370893e-06 -0.0065586804 0 5683000 -0.006558691 -0.006558691 -2.8863455e-06 -4.5377069e-07 -6.5920695e-06 -1.6131962e-06 -0.006558691 0 5683100 -0.0065587013 -0.0065587013 -2.810068e-06 -4.4773576e-07 -6.4586994e-06 -1.523769e-06 -0.0065587013 0 5683200 -0.0065587113 -0.0065587113 -2.7366152e-06 -4.3499402e-07 -6.3343055e-06 -1.4405461e-06 -0.0065587113 0 5683300 -0.0065587209 -0.0065587209 -2.665858e-06 -4.2278798e-07 -6.2127404e-06 -1.3620456e-06 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-6.3875507e-07 -1.1472718e-07 -1.6932633e-06 -1.0827473e-07 -0.0065590588 0 5691500 -0.0065590608 -0.0065590608 -6.312906e-07 -1.1367132e-07 -1.6723177e-06 -1.0788275e-07 -0.0065590608 0 5691600 -0.0065590628 -0.0065590628 -6.2397312e-07 -1.1263394e-07 -1.6517719e-06 -1.0751347e-07 -0.0065590628 0 5691700 -0.0065590648 -0.0065590648 -6.1679878e-07 -1.1161451e-07 -1.6316169e-06 -1.0716493e-07 -0.0065590648 0 5691800 -0.0065590668 -0.0065590668 -6.0976387e-07 -1.1061254e-07 -1.6118438e-06 -1.0683526e-07 -0.0065590668 0 5691900 -0.0065590687 -0.0065590687 -6.0286476e-07 -1.0962755e-07 -1.592444e-06 -1.0652272e-07 -0.0065590687 0 5692000 -0.0065590707 -0.0065590707 -5.9609797e-07 -1.0865909e-07 -1.5734091e-06 -1.0622571e-07 -0.0065590707 0 5692100 -0.0065590726 -0.0065590726 -5.894601e-07 -1.077067e-07 -1.5547309e-06 -1.0594271e-07 -0.0065590726 0 5692200 -0.0065590745 -0.0065590745 -5.8294788e-07 -1.0676994e-07 -1.5364014e-06 -1.0567231e-07 -0.0065590745 0 5692300 -0.0065590763 -0.0065590763 -5.7655812e-07 -1.0584845e-07 -1.5184127e-06 -1.054132e-07 -0.0065590763 0 5692400 -0.0065590782 -0.0065590782 -5.7028775e-07 -1.0494178e-07 -1.5007573e-06 -1.0516414e-07 -0.0065590782 0 5692500 -0.00655908 -0.00655908 -5.6413376e-07 -1.0404957e-07 -1.4834277e-06 -1.0492402e-07 -0.00655908 0 5692600 -0.0065590819 -0.0065590819 -5.5809327e-07 -1.0317146e-07 -1.4664166e-06 -1.0469175e-07 -0.0065590819 0 5692700 -0.0065590837 -0.0065590837 -5.5216346e-07 -1.0230709e-07 -1.4497169e-06 -1.0446636e-07 -0.0065590837 0 5692790 -0.0065590853 -0.0065590853 -5.46919e-07 -1.015406e-07 -1.4349478e-06 -1.0426863e-07 -0.0065590853 0 Loop time of 43.6458 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655865949036 -0.00655908524966 -0.00655908526749 Force two-norm initial, final = 3.97001e-05 4.22209e-06 Force max component initial, final = 3.78449e-05 9.97478e-07 Final line search alpha, max atom move = 1 9.97478e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.982 | 38.982 | 38.982 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2516 | 1.2516 | 1.2516 | 0.0 | 2.87 Output | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.05 Modify | 0.084452 | 0.084452 | 0.084452 | 0.0 | 0.19 Other | | 3.304 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5692790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5692790 -0.0065618785 -0.0065618785 -0.0038150751 0.0015163674 -0.0006216427 -0.01233995 -0.0065618785 0 5692800 -0.0065618847 -0.0065618847 -0.00090847655 0.0016943742 0.0004652212 -0.0048850251 -0.0065618847 0 5692900 -0.0065618953 -0.0065618953 -2.3545384e-06 3.7548838e-06 -7.2261154e-06 -3.5923835e-06 -0.0065618953 0 5693000 -0.0065619045 -0.0065619045 -2.2913429e-06 8.6863683e-07 -6.1800269e-06 -1.5626387e-06 -0.0065619045 0 5693100 -0.0065619134 -0.0065619134 -2.2329161e-06 8.5022829e-07 -6.0577111e-06 -1.4912654e-06 -0.0065619134 0 5693200 -0.006561922 -0.006561922 -2.1766586e-06 8.3767471e-07 -5.9428248e-06 -1.4248257e-06 -0.006561922 0 5693300 -0.0065619303 -0.0065619303 -2.1224701e-06 8.2516758e-07 -5.830556e-06 -1.362022e-06 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-0.006562268 -0.006562268 -5.0765634e-07 1.952661e-07 -1.4773424e-06 -2.4089274e-07 -0.006562268 0 5702500 -0.0065622699 -0.0065622699 -5.0273557e-07 1.9270518e-07 -1.4611935e-06 -2.3971838e-07 -0.0065622699 0 5702600 -0.0065622719 -0.0065622719 -4.979013e-07 1.9019382e-07 -1.4453369e-06 -2.3856078e-07 -0.0065622719 0 5702700 -0.0065622738 -0.0065622738 -4.931514e-07 1.8773095e-07 -1.4297661e-06 -2.3741902e-07 -0.0065622738 0 5702790 -0.0065622755 -0.0065622755 -4.8894696e-07 1.8555496e-07 -1.4159915e-06 -2.364043e-07 -0.0065622755 0 Loop time of 43.5994 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656187847278 -0.00656227546943 -0.00656227548831 Force two-norm initial, final = 3.43117e-05 4.34538e-06 Force max component initial, final = 3.25989e-05 9.96639e-07 Final line search alpha, max atom move = 1 9.96639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.227 | 39.227 | 39.227 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0448 | 1.0448 | 1.0448 | 0.0 | 2.40 Output | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Modify | 0.031379 | 0.031379 | 0.031379 | 0.0 | 0.07 Other | | 3.272 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5702790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5702790 -0.0065643454 -0.0065643454 -0.002795905 0.00085069725 -0.00023641492 -0.0090019975 -0.0065643454 0 5702800 -0.0065643488 -0.0065643488 -0.00066421549 0.0011038517 0.00046449637 -0.0035609945 -0.0065643488 0 5702900 -0.0065643559 -0.0065643559 -1.5703911e-06 3.2421188e-06 -5.4097587e-06 -2.5435335e-06 -0.0065643559 0 5703000 -0.0065643622 -0.0065643622 -1.5316496e-06 1.4471799e-06 -4.9739758e-06 -1.0681528e-06 -0.0065643622 0 5703100 -0.0065643683 -0.0065643683 -1.4959318e-06 1.4184272e-06 -4.8778584e-06 -1.028364e-06 -0.0065643683 0 5703200 -0.0065643743 -0.0065643743 -1.4615123e-06 1.3934525e-06 -4.7864903e-06 -9.9149895e-07 -0.0065643743 0 5703300 -0.0065643801 -0.0065643801 -1.428331e-06 1.3689057e-06 -4.6972504e-06 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-0.0065646477 -0.0065646477 -4.0644964e-07 3.4144654e-07 -1.269397e-06 -2.9139845e-07 -0.0065646477 0 5712500 -0.0065646495 -0.0065646495 -4.0306516e-07 3.3756335e-07 -1.2566409e-06 -2.9011792e-07 -0.0065646495 0 5712600 -0.0065646512 -0.0065646512 -3.9973557e-07 3.3375273e-07 -1.2441108e-06 -2.8884867e-07 -0.0065646512 0 5712700 -0.0065646529 -0.0065646529 -3.9645955e-07 3.3001308e-07 -1.2318015e-06 -2.8759025e-07 -0.0065646529 0 5712790 -0.0065646545 -0.0065646545 -3.9355591e-07 3.2670675e-07 -1.2209079e-06 -2.8646657e-07 -0.0065646545 0 Loop time of 43.6408 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656434535092 -0.00656465447855 -0.00656465449574 Force two-norm initial, final = 2.52231e-05 4.14685e-06 Force max component initial, final = 2.37735e-05 9.07939e-07 Final line search alpha, max atom move = 1 9.07939e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.373 | 39.373 | 39.373 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1895 | 1.1895 | 1.1895 | 0.0 | 2.73 Output | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.01 Modify | 0.063776 | 0.063776 | 0.063776 | 0.0 | 0.15 Other | | 3.011 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5712790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5712790 -0.0065656756 -0.0065656756 -0.0013759903 -1.5216876e-05 0.00027974411 -0.0043924983 -0.0065656756 0 5712800 -0.0065656766 -0.0065656766 -0.00032617512 0.00030510547 0.00044914707 -0.0017327779 -0.0065656766 0 5712900 -0.0065656799 -0.0065656799 -7.9619647e-07 1.2993724e-06 -2.5610026e-06 -1.1269592e-06 -0.0065656799 0 5713000 -0.006565683 -0.006565683 -7.812656e-07 1.043602e-06 -2.9485407e-06 -4.3885811e-07 -0.006565683 0 5713100 -0.0065656861 -0.0065656861 -7.6726076e-07 1.0246261e-06 -2.896533e-06 -4.2987537e-07 -0.0065656861 0 5713200 -0.006565689 -0.006565689 -7.5370563e-07 1.0059921e-06 -2.845387e-06 -4.2172205e-07 -0.006565689 0 5713300 -0.006565692 -0.006565692 -7.4058148e-07 9.8776287e-07 -2.7954613e-06 -4.1404598e-07 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10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.43 | 39.43 | 39.43 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77949 | 0.77949 | 0.77949 | 0.0 | 1.80 Output | 0.040213 | 0.040213 | 0.040213 | 0.0 | 0.09 Modify | 0.067956 | 0.067956 | 0.067956 | 0.0 | 0.16 Other | | 3.107 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5722790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5722790 -0.0065658617 -0.0065658617 -5.3765574e-05 -0.0010966617 0.00053117775 0.00040418724 -0.0065658617 0 5722800 -0.0065658619 -0.0065658619 -1.2627238e-05 -0.00057270169 0.00033114667 0.00020367331 -0.0065658619 0 5722900 -0.0065658632 -0.0065658632 -2.2516957e-07 -1.2269806e-06 6.9468342e-07 -1.4321158e-07 -0.0065658632 0 5723000 -0.0065658644 -0.0065658644 -2.257446e-07 8.8660016e-08 -4.7877669e-07 -2.8711714e-07 -0.0065658644 0 5723100 -0.0065658657 -0.0065658657 -2.2521193e-07 9.3342878e-08 -4.8415266e-07 -2.8482601e-07 -0.0065658657 0 5723200 -0.0065658669 -0.0065658669 -2.2466792e-07 9.4494777e-08 -4.8609174e-07 -2.824068e-07 -0.0065658669 0 5723300 -0.0065658682 -0.0065658682 -2.2411574e-07 9.5582204e-08 -4.8788775e-07 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-0.0065659607 -0.0065659607 -1.6599574e-07 9.8909415e-08 -4.2612725e-07 -1.707694e-07 -0.0065659607 0 5732500 -0.0065659615 -0.0065659615 -1.6542087e-07 9.8614661e-08 -4.247749e-07 -1.7010237e-07 -0.0065659615 0 5732600 -0.0065659624 -0.0065659624 -1.648486e-07 9.8319439e-08 -4.2342455e-07 -1.6944069e-07 -0.0065659624 0 5732700 -0.0065659632 -0.0065659632 -1.6427893e-07 9.8023833e-08 -4.2207636e-07 -1.6878425e-07 -0.0065659632 0 5732790 -0.006565964 -0.006565964 -1.6376845e-07 9.7757516e-08 -4.2086499e-07 -1.6819788e-07 -0.006565964 0 Loop time of 43.5472 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065658617064 -0.00656596397296 -0.00656596398132 Force two-norm initial, final = 4.91024e-06 2.89135e-06 Force max component initial, final = 2.8952e-06 5.67779e-07 Final line search alpha, max atom move = 1 5.67779e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.979 | 38.979 | 38.979 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1051 | 1.1051 | 1.1051 | 0.0 | 2.54 Output | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.05 Modify | 0.027078 | 0.027078 | 0.027078 | 0.0 | 0.06 Other | | 3.412 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5732790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5732790 -0.0065644383 -0.0065644383 0.0019850997 -0.0019381933 0.0014194819 0.0064740103 -0.0065644383 0 5732800 -0.0065644401 -0.0065644401 0.00046896736 -0.001519547 0.00036365601 0.002562793 -0.0065644401 0 5732900 -0.0065644424 -0.0065644424 1.3094566e-07 -3.7327706e-06 4.2500741e-06 -1.2446659e-07 -0.0065644424 0 5733000 -0.0065644441 -0.0065644441 1.2525721e-07 -5.0360773e-07 2.0396053e-06 -1.160226e-06 -0.0065644441 0 5733100 -0.0065644458 -0.0065644458 1.2318628e-07 -4.8022633e-07 1.9705534e-06 -1.1207683e-06 -0.0065644458 0 5733200 -0.0065644474 -0.0065644474 1.2095686e-07 -4.6510775e-07 1.9103726e-06 -1.0823943e-06 -0.0065644474 0 5733300 -0.006564449 -0.006564449 1.1858146e-07 -4.5054756e-07 1.8520265e-06 -1.0457345e-06 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-4.3457309e-08 8.1093164e-08 -1.6958899e-07 -0.006564508 0 5741600 -0.0065645085 -0.0065645085 -4.4660767e-08 -4.2277956e-08 7.5672763e-08 -1.6737711e-07 -0.0065645085 0 5741700 -0.0065645089 -0.0065645089 -4.5317801e-08 -4.1128937e-08 7.0395044e-08 -1.6521951e-07 -0.0065645089 0 5741800 -0.0065645094 -0.0065645094 -4.5955941e-08 -4.0009364e-08 6.5256043e-08 -1.631145e-07 -0.0065645094 0 5741900 -0.0065645098 -0.0065645098 -4.6575662e-08 -3.8918415e-08 6.0251913e-08 -1.6106048e-07 -0.0065645098 0 5742000 -0.0065645103 -0.0065645103 -4.7177421e-08 -3.7855266e-08 5.5378909e-08 -1.5905591e-07 -0.0065645103 0 5742100 -0.0065645107 -0.0065645107 -4.776165e-08 -3.6819129e-08 5.0633435e-08 -1.5709926e-07 -0.0065645107 0 5742200 -0.0065645112 -0.0065645112 -4.8328781e-08 -3.5809231e-08 4.601196e-08 -1.5518907e-07 -0.0065645112 0 5742300 -0.0065645116 -0.0065645116 -4.8879257e-08 -3.482485e-08 4.1511072e-08 -1.5332399e-07 -0.0065645116 0 5742400 -0.0065645121 -0.0065645121 -4.941348e-08 -3.3865254e-08 3.7127459e-08 -1.5150265e-07 -0.0065645121 0 5742500 -0.0065645125 -0.0065645125 -4.9931846e-08 -3.2929738e-08 3.2857919e-08 -1.4972372e-07 -0.0065645125 0 5742600 -0.006564513 -0.006564513 -5.0434766e-08 -3.2017643e-08 2.8699321e-08 -1.4798598e-07 -0.006564513 0 5742700 -0.0065645134 -0.0065645134 -5.0922621e-08 -3.1128318e-08 2.4648644e-08 -1.4628819e-07 -0.0065645134 0 5742790 -0.0065645138 -0.0065645138 -5.1349123e-08 -3.0346857e-08 2.109286e-08 -1.4479337e-07 -0.0065645138 0 Loop time of 43.7607 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656443825689 -0.00656451380718 -0.00656451381159 Force two-norm initial, final = 1.87383e-05 2.09835e-06 Force max component initial, final = 1.70911e-05 4.15791e-07 Final line search alpha, max atom move = 1 4.15791e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.236 | 39.236 | 39.236 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91869 | 0.91869 | 0.91869 | 0.0 | 2.10 Output | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.10 Modify | 0.051657 | 0.051657 | 0.051657 | 0.0 | 0.12 Other | | 3.51 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5742790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5742790 -0.0065619031 -0.0065619031 0.0034240723 -0.0027091011 0.0018645361 0.011116782 -0.0065619031 0 5742800 -0.0065619082 -0.0065619082 0.0008087124 -0.0022616552 0.00030303783 0.0043847546 -0.0065619082 0 5742900 -0.0065619139 -0.0065619139 3.3690081e-07 -4.348806e-06 6.7563911e-06 -1.3968827e-06 -0.0065619139 0 5743000 -0.0065619183 -0.0065619183 3.3405682e-07 1.6539616e-07 3.8638289e-06 -3.0270546e-06 -0.0065619183 0 5743100 -0.0065619224 -0.0065619224 3.3667335e-07 1.7457081e-07 3.7449067e-06 -2.9094575e-06 -0.0065619224 0 5743200 -0.0065619263 -0.0065619263 3.3845627e-07 1.7303786e-07 3.6389167e-06 -2.7965858e-06 -0.0065619263 0 5743300 -0.00656193 -0.00656193 3.394721e-07 1.7131106e-07 3.5362574e-06 -2.6891522e-06 -0.00656193 0 5743400 -0.0065619336 -0.0065619336 3.3979094e-07 1.6943732e-07 3.4367918e-06 -2.5868563e-06 -0.0065619336 0 5743500 -0.0065619369 -0.0065619369 3.3947759e-07 1.6743424e-07 3.3404136e-06 -2.489415e-06 -0.0065619369 0 5743600 -0.0065619401 -0.0065619401 3.3859187e-07 1.6531789e-07 3.2470201e-06 -2.3965624e-06 -0.0065619401 0 5743700 -0.0065619432 -0.0065619432 3.3718901e-07 1.6310304e-07 3.1565125e-06 -2.3080485e-06 -0.0065619432 0 5743800 -0.0065619461 -0.0065619461 3.3531999e-07 1.6080319e-07 3.0687951e-06 -2.2236383e-06 -0.0065619461 0 5743900 -0.0065619488 -0.0065619488 3.330318e-07 1.5843075e-07 2.9837756e-06 -2.143111e-06 -0.0065619488 0 5744000 -0.0065619514 -0.0065619514 3.3036778e-07 1.5599701e-07 2.9013652e-06 -2.0662589e-06 -0.0065619514 0 5744100 -0.006561954 -0.006561954 3.273679e-07 1.5351236e-07 2.8214778e-06 -1.9928864e-06 -0.006561954 0 5744200 -0.0065619564 -0.0065619564 3.2406892e-07 1.5098624e-07 2.7440304e-06 -1.9228098e-06 -0.0065619564 0 5744300 -0.0065619586 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2.8088463e-07 1.250062e-07 2.087422e-06 -1.3697743e-06 -0.0065619752 0 5745300 -0.0065619767 -0.0065619767 2.7602307e-07 1.2245067e-07 2.0320881e-06 -1.3264695e-06 -0.0065619767 0 5745400 -0.0065619781 -0.0065619781 2.7112749e-07 1.1991763e-07 1.9783948e-06 -1.28493e-06 -0.0065619781 0 5745500 -0.0065619795 -0.0065619795 2.6620966e-07 1.1740953e-07 1.9262896e-06 -1.2450701e-06 -0.0065619795 0 5745600 -0.0065619808 -0.0065619808 2.6128033e-07 1.1492861e-07 1.8757214e-06 -1.206809e-06 -0.0065619808 0 5745700 -0.0065619821 -0.0065619821 2.5634923e-07 1.1247677e-07 1.8266409e-06 -1.17007e-06 -0.0065619821 0 5745800 -0.0065619833 -0.0065619833 2.5142517e-07 1.1005573e-07 1.7790006e-06 -1.1347808e-06 -0.0065619833 0 5745900 -0.0065619845 -0.0065619845 2.4651614e-07 1.0766695e-07 1.7327544e-06 -1.100873e-06 -0.0065619845 0 5746000 -0.0065619856 -0.0065619856 2.4162932e-07 1.0531171e-07 1.6878581e-06 -1.0682818e-06 -0.0065619856 0 5746100 -0.0065619867 -0.0065619867 2.3677119e-07 1.0299108e-07 1.6442685e-06 -1.036946e-06 -0.0065619867 0 5746200 -0.0065619878 -0.0065619878 2.3194757e-07 1.0070598e-07 1.6019443e-06 -1.0068076e-06 -0.0065619878 0 5746300 -0.0065619888 -0.0065619888 2.2716365e-07 9.8457161e-08 1.5608453e-06 -9.7781151e-07 -0.0065619888 0 5746400 -0.0065619898 -0.0065619898 2.2242405e-07 9.6245228e-08 1.5209328e-06 -9.4990585e-07 -0.0065619898 0 5746500 -0.0065619908 -0.0065619908 2.1773292e-07 9.4070678e-08 1.4821693e-06 -9.230412e-07 -0.0065619908 0 5746600 -0.0065619917 -0.0065619917 2.1309387e-07 9.1933859e-08 1.4445186e-06 -8.9717084e-07 -0.0065619917 0 5746700 -0.0065619926 -0.0065619926 2.0851012e-07 8.9835039e-08 1.4079457e-06 -8.7225042e-07 -0.0065619926 0 5746800 -0.0065619935 -0.0065619935 2.0398446e-07 8.7774372e-08 1.3724169e-06 -8.4823788e-07 -0.0065619935 0 5746900 -0.0065619943 -0.0065619943 1.995193e-07 8.5751927e-08 1.3378993e-06 -8.2509332e-07 -0.0065619943 0 5747000 -0.0065619951 -0.0065619951 1.9511675e-07 8.3767699e-08 1.3043614e-06 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5.3945131e-07 -3.3747638e-07 -0.0065620148 0 5750800 -0.0065620151 -0.0065620151 7.6485188e-08 3.2785728e-08 5.2746206e-07 -3.3079222e-07 -0.0065620151 0 5750900 -0.0065620155 -0.0065620155 7.4477214e-08 3.1950161e-08 5.1577215e-07 -3.2429067e-07 -0.0065620155 0 5751000 -0.0065620158 -0.0065620158 7.2513696e-08 3.1133614e-08 5.0437306e-07 -3.1796559e-07 -0.0065620158 0 5751100 -0.0065620162 -0.0065620162 7.0593658e-08 3.0335641e-08 4.9325649e-07 -3.1181116e-07 -0.0065620162 0 5751200 -0.0065620165 -0.0065620165 6.8716153e-08 2.955579e-08 4.8241445e-07 -3.0582178e-07 -0.0065620165 0 5751300 -0.0065620169 -0.0065620169 6.688025e-08 2.8793639e-08 4.7183913e-07 -2.9999202e-07 -0.0065620169 0 5751400 -0.0065620172 -0.0065620172 6.5085021e-08 2.8048751e-08 4.61523e-07 -2.9431669e-07 -0.0065620172 0 5751500 -0.0065620175 -0.0065620175 6.3329574e-08 2.7320717e-08 4.514588e-07 -2.8879079e-07 -0.0065620175 0 5751600 -0.0065620179 -0.0065620179 6.1613015e-08 2.6609145e-08 4.416394e-07 -2.834095e-07 -0.0065620179 0 5751700 -0.0065620182 -0.0065620182 5.9934458e-08 2.5913631e-08 4.3205797e-07 -2.7816823e-07 -0.0065620182 0 5751800 -0.0065620185 -0.0065620185 5.8293044e-08 2.5233766e-08 4.2270785e-07 -2.7306248e-07 -0.0065620185 0 5751900 -0.0065620188 -0.0065620188 5.6687932e-08 2.4569198e-08 4.135826e-07 -2.68088e-07 -0.0065620188 0 5752000 -0.0065620191 -0.0065620191 5.5118294e-08 2.3919541e-08 4.0467597e-07 -2.6324063e-07 -0.0065620191 0 5752100 -0.0065620194 -0.0065620194 5.3583311e-08 2.3284442e-08 3.959819e-07 -2.5851641e-07 -0.0065620194 0 5752200 -0.0065620197 -0.0065620197 5.2082187e-08 2.2663542e-08 3.8749451e-07 -2.5391149e-07 -0.0065620197 0 5752300 -0.00656202 -0.00656202 5.0614134e-08 2.205649e-08 3.7920811e-07 -2.494222e-07 -0.00656202 0 5752400 -0.0065620203 -0.0065620203 4.9178389e-08 2.1462961e-08 3.7111718e-07 -2.4504497e-07 -0.0065620203 0 5752500 -0.0065620206 -0.0065620206 4.7774208e-08 2.0882621e-08 3.6321637e-07 -2.4077636e-07 -0.0065620206 0 5752600 -0.0065620209 -0.0065620209 4.6400832e-08 2.0315138e-08 3.5550045e-07 -2.3661309e-07 -0.0065620209 0 5752700 -0.0065620212 -0.0065620212 4.5057564e-08 1.9760207e-08 3.4796442e-07 -2.3255194e-07 -0.0065620212 0 5752790 -0.0065620215 -0.0065620215 4.3873756e-08 1.9271243e-08 3.4133173e-07 -2.289817e-07 -0.0065620215 0 Loop time of 43.6828 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656190309829 -0.00656202145337 -0.0065620214562 Force two-norm initial, final = 3.13798e-05 1.68248e-06 Force max component initial, final = 2.93514e-05 3.03849e-07 Final line search alpha, max atom move = 1 3.03849e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.105 | 39.105 | 39.105 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.204 | 1.204 | 1.204 | 0.0 | 2.76 Output | 0.0034518 | 0.0034518 | 0.0034518 | 0.0 | 0.01 Modify | 0.088197 | 0.088197 | 0.088197 | 0.0 | 0.20 Other | | 3.282 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5752790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5752790 -0.0065586897 -0.0065586897 0.0044097997 -0.0031988047 0.0021205525 0.014307651 -0.0065586897 0 5752800 -0.006558698 -0.006558698 0.0010420603 -0.0027370768 0.00023547286 0.005627785 -0.006558698 0 5752900 -0.0065587077 -0.0065587077 5.3959847e-07 -3.1187447e-06 8.0296392e-06 -3.2920991e-06 -0.0065587077 0 5753000 -0.0065587151 -0.0065587151 5.3933375e-07 2.0714885e-06 4.7733854e-06 -5.2268727e-06 -0.0065587151 0 5753100 -0.0065587221 -0.0065587221 5.4569063e-07 2.0284565e-06 4.6279423e-06 -5.0193269e-06 -0.0065587221 0 5753200 -0.0065587288 -0.0065587288 5.5052976e-07 1.9749228e-06 4.4977663e-06 -4.8210998e-06 -0.0065587288 0 5753300 -0.0065587351 -0.0065587351 5.5398019e-07 1.9228593e-06 4.3717973e-06 -4.632716e-06 -0.0065587351 0 5753400 -0.0065587411 -0.0065587411 5.5617005e-07 1.8722605e-06 4.2498609e-06 -4.4536112e-06 -0.0065587411 0 5753500 -0.0065587468 -0.0065587468 5.5721739e-07 1.8230895e-06 4.1318183e-06 -4.2832556e-06 -0.0065587468 0 5753600 -0.0065587522 -0.0065587522 5.5723092e-07 1.7753098e-06 4.0175361e-06 -4.1211531e-06 -0.0065587522 0 5753700 -0.0065587573 -0.0065587573 5.5631076e-07 1.7288852e-06 3.9068855e-06 -3.9668384e-06 -0.0065587573 0 5753800 -0.0065587622 -0.0065587622 5.5454906e-07 1.6837802e-06 3.7997423e-06 -3.8198753e-06 -0.0065587622 0 5753900 -0.0065587668 -0.0065587668 5.520306e-07 1.6399596e-06 3.6959869e-06 -3.6798547e-06 -0.0065587668 0 5754000 -0.0065587713 -0.0065587713 5.4883335e-07 1.597389e-06 3.5955037e-06 -3.5463927e-06 -0.0065587713 0 5754100 -0.0065587755 -0.0065587755 5.4502897e-07 1.5560343e-06 3.4981815e-06 -3.4191289e-06 -0.0065587755 0 5754200 -0.0065587795 -0.0065587795 5.4068333e-07 1.5158625e-06 3.4039128e-06 -3.2977252e-06 -0.0065587795 0 5754300 -0.0065587833 -0.0065587833 5.3585691e-07 1.4768406e-06 3.312594e-06 -3.1818639e-06 -0.0065587833 0 5754400 -0.006558787 -0.006558787 5.3060521e-07 1.4389369e-06 3.2241253e-06 -3.0712466e-06 -0.006558787 0 5754500 -0.0065587905 -0.0065587905 5.2497917e-07 1.4021199e-06 3.1384103e-06 -2.9655926e-06 -0.0065587905 0 5754600 -0.0065587938 -0.0065587938 5.1902544e-07 1.3663589e-06 3.0553561e-06 -2.8646386e-06 -0.0065587938 0 5754700 -0.006558797 -0.006558797 5.1278681e-07 1.3316239e-06 2.9748729e-06 -2.7681364e-06 -0.006558797 0 5754800 -0.0065588 -0.0065588 5.0630242e-07 1.2978857e-06 2.8968745e-06 -2.6758529e-06 -0.0065588 0 5754900 -0.0065588029 -0.0065588029 4.9960805e-07 1.2651156e-06 2.8212771e-06 -2.5875686e-06 -0.0065588029 0 5755000 -0.0065588057 -0.0065588057 4.9273644e-07 1.2332857e-06 2.7480005e-06 -2.5030769e-06 -0.0065588057 0 5755100 -0.0065588084 -0.0065588084 4.8571745e-07 1.2023687e-06 2.676967e-06 -2.4221833e-06 -0.0065588084 0 5755200 -0.006558811 -0.006558811 4.7857832e-07 1.172338e-06 2.6081015e-06 -2.3447046e-06 -0.006558811 0 5755300 -0.0065588134 -0.0065588134 4.7134388e-07 1.1431678e-06 2.5413319e-06 -2.2704681e-06 -0.0065588134 0 5755400 -0.0065588158 -0.0065588158 4.640367e-07 1.1148327e-06 2.4765884e-06 -2.199311e-06 -0.0065588158 0 5755500 -0.006558818 -0.006558818 4.566773e-07 1.0873082e-06 2.4138036e-06 -2.1310799e-06 -0.006558818 0 5755600 -0.0065588202 -0.0065588202 4.4928431e-07 1.0605704e-06 2.3529126e-06 -2.0656301e-06 -0.0065588202 0 5755700 -0.0065588223 -0.0065588223 4.4187459e-07 1.034596e-06 2.2938528e-06 -2.002825e-06 -0.0065588223 0 5755800 -0.0065588243 -0.0065588243 4.3446339e-07 1.0093623e-06 2.2365636e-06 -1.9425357e-06 -0.0065588243 0 5755900 -0.0065588262 -0.0065588262 4.2706449e-07 9.8484724e-07 2.1809867e-06 -1.8846405e-06 -0.0065588262 0 5756000 -0.0065588281 -0.0065588281 4.1969027e-07 9.6102944e-07 2.1270657e-06 -1.8290243e-06 -0.0065588281 0 5756100 -0.0065588298 -0.0065588298 4.123519e-07 9.3788808e-07 2.0747463e-06 -1.7755787e-06 -0.0065588298 0 5756200 -0.0065588316 -0.0065588316 4.0505933e-07 9.154029e-07 2.0239759e-06 -1.7242008e-06 -0.0065588316 0 5756300 -0.0065588332 -0.0065588332 3.978215e-07 8.9355423e-07 1.9747039e-06 -1.6747936e-06 -0.0065588332 0 5756400 -0.0065588348 -0.0065588348 3.9064635e-07 8.72323e-07 1.9268813e-06 -1.6272653e-06 -0.0065588348 0 5756500 -0.0065588364 -0.0065588364 3.835409e-07 8.5169062e-07 1.880461e-06 -1.5815289e-06 -0.0065588364 0 5756600 -0.0065588379 -0.0065588379 3.7651139e-07 8.3163913e-07 1.8353973e-06 -1.5375023e-06 -0.0065588379 0 5756700 -0.0065588393 -0.0065588393 3.6956328e-07 8.12151e-07 1.7916463e-06 -1.4951074e-06 -0.0065588393 0 5756800 -0.0065588407 -0.0065588407 3.6270134e-07 7.9320929e-07 1.7491654e-06 -1.4542707e-06 -0.0065588407 0 5756900 -0.0065588421 -0.0065588421 3.5592969e-07 7.7479754e-07 1.7079136e-06 -1.4149221e-06 -0.0065588421 0 5757000 -0.0065588434 -0.0065588434 3.492519e-07 7.5689977e-07 1.6678514e-06 -1.3769954e-06 -0.0065588434 0 5757100 -0.0065588446 -0.0065588446 3.4267099e-07 7.3950047e-07 1.6289403e-06 -1.3404278e-06 -0.0065588446 0 5757200 -0.0065588458 -0.0065588458 3.3618949e-07 7.225846e-07 1.5911436e-06 -1.3051597e-06 -0.0065588458 0 5757300 -0.006558847 -0.006558847 3.2980951e-07 7.0613759e-07 1.5544254e-06 -1.2711345e-06 -0.006558847 0 5757400 -0.0065588482 -0.0065588482 3.2353272e-07 6.901453e-07 1.5187514e-06 -1.2382985e-06 -0.0065588482 0 5757500 -0.0065588493 -0.0065588493 3.1736046e-07 6.7459402e-07 1.4840882e-06 -1.2066008e-06 -0.0065588493 0 5757600 -0.0065588504 -0.0065588504 3.1129371e-07 6.5947043e-07 1.4504036e-06 -1.175993e-06 -0.0065588504 0 5757700 -0.0065588514 -0.0065588514 3.0533318e-07 6.4476169e-07 1.4176668e-06 -1.1464289e-06 -0.0065588514 0 5757800 -0.0065588524 -0.0065588524 2.9947926e-07 6.3045525e-07 1.3858475e-06 -1.117865e-06 -0.0065588524 0 5757900 -0.0065588534 -0.0065588534 2.9373212e-07 6.1653903e-07 1.3549169e-06 -1.0902596e-06 -0.0065588534 0 5758000 -0.0065588544 -0.0065588544 2.8809169e-07 6.0300127e-07 1.3248469e-06 -1.0635731e-06 -0.0065588544 0 5758100 -0.0065588553 -0.0065588553 2.8255772e-07 5.8983061e-07 1.2956105e-06 -1.037768e-06 -0.0065588553 0 5758200 -0.0065588562 -0.0065588562 2.7712976e-07 5.7701602e-07 1.2671816e-06 -1.0128083e-06 -0.0065588562 0 5758300 -0.0065588571 -0.0065588571 2.7180721e-07 5.645468e-07 1.2395348e-06 -9.8865996e-07 -0.0065588571 0 5758400 -0.006558858 -0.006558858 2.6658929e-07 5.5241261e-07 1.2126457e-06 -9.6529046e-07 -0.006558858 0 5758500 -0.0065588588 -0.0065588588 2.6147512e-07 5.406034e-07 1.1864908e-06 -9.4266884e-07 -0.0065588588 0 5758600 -0.0065588596 -0.0065588596 2.5646372e-07 5.2910946e-07 1.1610473e-06 -9.2076557e-07 -0.0065588596 0 5758700 -0.0065588604 -0.0065588604 2.5155397e-07 5.1792136e-07 1.136293e-06 -8.9955251e-07 -0.0065588604 0 5758800 -0.0065588612 -0.0065588612 2.4674468e-07 5.0702999e-07 1.1122068e-06 -8.7900279e-07 -0.0065588612 0 5758900 -0.0065588619 -0.0065588619 2.4203456e-07 4.9642648e-07 1.088768e-06 -8.5909083e-07 -0.0065588619 0 5759000 -0.0065588627 -0.0065588627 2.374223e-07 4.8610228e-07 1.0659568e-06 -8.3979214e-07 -0.0065588627 0 5759100 -0.0065588634 -0.0065588634 2.3290648e-07 4.7604909e-07 1.0437537e-06 -8.2108341e-07 -0.0065588634 0 5759200 -0.0065588641 -0.0065588641 2.2848564e-07 4.6625884e-07 1.0221404e-06 -8.0294231e-07 -0.0065588641 0 5759300 -0.0065588648 -0.0065588648 2.2415832e-07 4.5672379e-07 1.0010987e-06 -7.8534758e-07 -0.0065588648 0 5759400 -0.0065588655 -0.0065588655 2.1992295e-07 4.4743634e-07 9.8061134e-07 -7.6827883e-07 -0.0065588655 0 5759500 -0.0065588661 -0.0065588661 2.15778e-07 4.3838921e-07 9.606614e-07 -7.5171661e-07 -0.0065588661 0 5759600 -0.0065588668 -0.0065588668 2.1172188e-07 4.295753e-07 9.4123264e-07 -7.3564231e-07 -0.0065588668 0 5759700 -0.0065588674 -0.0065588674 2.0775301e-07 4.2098778e-07 9.2230936e-07 -7.2003812e-07 -0.0065588674 0 5759800 -0.006558868 -0.006558868 2.0386974e-07 4.1261995e-07 9.038763e-07 -7.0488703e-07 -0.006558868 0 5759900 -0.0065588686 -0.0065588686 2.0007049e-07 4.0446541e-07 8.8591877e-07 -6.901727e-07 -0.0065588686 0 5760000 -0.0065588692 -0.0065588692 1.9635362e-07 3.965179e-07 8.6842252e-07 -6.7587956e-07 -0.0065588692 0 5760100 -0.0065588697 -0.0065588697 1.9271751e-07 3.8877138e-07 8.5137379e-07 -6.6199264e-07 -0.0065588697 0 5760200 -0.0065588703 -0.0065588703 1.8916054e-07 3.8121999e-07 8.3475925e-07 -6.4849761e-07 -0.0065588703 0 5760300 -0.0065588708 -0.0065588708 1.8568111e-07 3.7385808e-07 8.18566e-07 -6.3538074e-07 -0.0065588708 0 5760400 -0.0065588714 -0.0065588714 1.8227761e-07 3.6668011e-07 8.0278159e-07 -6.2262888e-07 -0.0065588714 0 5760500 -0.0065588719 -0.0065588719 1.7894843e-07 3.5968079e-07 7.8739393e-07 -6.1022943e-07 -0.0065588719 0 5760600 -0.0065588724 -0.0065588724 1.7569201e-07 3.5285494e-07 7.7239135e-07 -5.9817026e-07 -0.0065588724 0 5760700 -0.0065588729 -0.0065588729 1.7250677e-07 3.4619756e-07 7.5776255e-07 -5.8643979e-07 -0.0065588729 0 5760800 -0.0065588734 -0.0065588734 1.6939118e-07 3.3970382e-07 7.4349658e-07 -5.7502686e-07 -0.0065588734 0 5760900 -0.0065588739 -0.0065588739 1.663437e-07 3.3336903e-07 7.2958287e-07 -5.6392078e-07 -0.0065588739 0 5761000 -0.0065588744 -0.0065588744 1.6336283e-07 3.2718861e-07 7.1601116e-07 -5.5311129e-07 -0.0065588744 0 5761100 -0.0065588749 -0.0065588749 1.6044706e-07 3.2115818e-07 7.0277153e-07 -5.4258853e-07 -0.0065588749 0 5761200 -0.0065588753 -0.0065588753 1.5759494e-07 3.1527346e-07 6.8985438e-07 -5.3234302e-07 -0.0065588753 0 5761300 -0.0065588758 -0.0065588758 1.5480503e-07 3.0953032e-07 6.7725042e-07 -5.2236566e-07 -0.0065588758 0 5761400 -0.0065588762 -0.0065588762 1.5207588e-07 3.0392473e-07 6.6495063e-07 -5.126477e-07 -0.0065588762 0 5761500 -0.0065588766 -0.0065588766 1.4940613e-07 2.9845281e-07 6.5294631e-07 -5.0318073e-07 -0.0065588766 0 5761600 -0.0065588771 -0.0065588771 1.4679438e-07 2.931108e-07 6.41229e-07 -4.9395665e-07 -0.0065588771 0 5761700 -0.0065588775 -0.0065588775 1.4423931e-07 2.8789505e-07 6.2979056e-07 -4.8496769e-07 -0.0065588775 0 5761800 -0.0065588779 -0.0065588779 1.4173956e-07 2.8280201e-07 6.1862303e-07 -4.7620636e-07 -0.0065588779 0 5761900 -0.0065588783 -0.0065588783 1.3929384e-07 2.7782824e-07 6.0771877e-07 -4.6766547e-07 -0.0065588783 0 5762000 -0.0065588787 -0.0065588787 1.369009e-07 2.7297043e-07 5.9707034e-07 -4.5933807e-07 -0.0065588787 0 5762100 -0.0065588791 -0.0065588791 1.3455949e-07 2.6822537e-07 5.8667057e-07 -4.5121748e-07 -0.0065588791 0 5762200 -0.0065588795 -0.0065588795 1.3226835e-07 2.6358989e-07 5.7651245e-07 -4.4329728e-07 -0.0065588795 0 5762300 -0.0065588799 -0.0065588799 1.3002632e-07 2.59061e-07 5.6658925e-07 -4.3557129e-07 -0.0065588799 0 5762400 -0.0065588802 -0.0065588802 1.2783223e-07 2.5463575e-07 5.5689444e-07 -4.2803351e-07 -0.0065588802 0 5762500 -0.0065588806 -0.0065588806 1.2568491e-07 2.503113e-07 5.4742165e-07 -4.2067822e-07 -0.0065588806 0 5762600 -0.006558881 -0.006558881 1.2358325e-07 2.4608485e-07 5.3816475e-07 -4.1349986e-07 -0.006558881 0 5762700 -0.0065588813 -0.0065588813 1.2152615e-07 2.4195377e-07 5.291178e-07 -4.064931e-07 -0.0065588813 0 5762790 -0.0065588816 -0.0065588816 1.1971199e-07 2.3831518e-07 5.2115027e-07 -4.0032947e-07 -0.0065588816 0 Loop time of 43.9676 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655868970264 -0.00655888161884 -0.0065588816223 Force two-norm initial, final = 4.01556e-05 1.85964e-06 Force max component initial, final = 3.77843e-05 3.87159e-07 Final line search alpha, max atom move = 1 3.87159e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0045 | 1.0045 | 1.0045 | 0.0 | 2.28 Output | 0.0035045 | 0.0035045 | 0.0035045 | 0.0 | 0.01 Modify | 0.08847 | 0.08847 | 0.08847 | 0.0 | 0.20 Other | | 3.342 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5762790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5762790 -0.0065566993 -0.0065566993 0.0029671501 0.00051993038 -0.0011396241 0.0095211441 -0.0065566993 0 5762800 -0.0065567028 -0.0065567028 0.00070278938 -0.00036085202 -0.001263208 0.0037324282 -0.0065567028 0 5762900 -0.0065567078 -0.0065567078 6.7981355e-07 2.1769239e-06 2.2274366e-06 -2.3649198e-06 -0.0065567078 0 5763000 -0.0065567119 -0.0065567119 6.6912991e-07 1.6611392e-06 3.9323891e-06 -3.5861385e-06 -0.0065567119 0 5763100 -0.0065567157 -0.0065567157 6.6114999e-07 1.6151803e-06 3.8289729e-06 -3.4607033e-06 -0.0065567157 0 5763200 -0.0065567194 -0.0065567194 6.5280973e-07 1.5732867e-06 3.72561e-06 -3.3404676e-06 -0.0065567194 0 5763300 -0.006556723 -0.006556723 6.4416096e-07 1.5326315e-06 3.6255337e-06 -3.2256822e-06 -0.006556723 0 5763400 -0.0065567263 -0.0065567263 6.3525135e-07 1.4931705e-06 3.528638e-06 -3.1160545e-06 -0.0065567263 0 5763500 -0.0065567296 -0.0065567296 6.2612437e-07 1.454869e-06 3.4348133e-06 -3.0113091e-06 -0.0065567296 0 5763600 -0.0065567326 -0.0065567326 6.1681953e-07 1.4176927e-06 3.3439533e-06 -2.9111874e-06 -0.0065567326 0 5763700 -0.0065567356 -0.0065567356 6.0737283e-07 1.3816086e-06 3.2559559e-06 -2.815446e-06 -0.0065567356 0 5763800 -0.0065567384 -0.0065567384 5.9781695e-07 1.3465842e-06 3.1707229e-06 -2.7238562e-06 -0.0065567384 0 5763900 -0.0065567411 -0.0065567411 5.8818153e-07 1.3125879e-06 3.0881592e-06 -2.6362026e-06 -0.0065567411 0 5764000 -0.0065567437 -0.0065567437 5.784934e-07 1.2795891e-06 3.0081736e-06 -2.5522825e-06 -0.0065567437 0 5764100 -0.0065567461 -0.0065567461 5.6877684e-07 1.2475577e-06 2.9306779e-06 -2.4719051e-06 -0.0065567461 0 5764200 -0.0065567485 -0.0065567485 5.5905377e-07 1.2164646e-06 2.8555873e-06 -2.3948906e-06 -0.0065567485 0 5764300 -0.0065567508 -0.0065567508 5.4934392e-07 1.1862816e-06 2.7828198e-06 -2.3210696e-06 -0.0065567508 0 5764400 -0.006556753 -0.006556753 5.39665e-07 1.156981e-06 2.7122965e-06 -2.2502826e-06 -0.006556753 0 5764500 -0.0065567551 -0.0065567551 5.3003294e-07 1.1285361e-06 2.6439415e-06 -2.1823788e-06 -0.0065567551 0 5764600 -0.0065567571 -0.0065567571 5.2046193e-07 1.1009208e-06 2.5776814e-06 -2.1172164e-06 -0.0065567571 0 5764700 -0.0065567591 -0.0065567591 5.1096467e-07 1.0741099e-06 2.5134455e-06 -2.0546614e-06 -0.0065567591 0 5764800 -0.0065567609 -0.0065567609 5.0155237e-07 1.0480787e-06 2.4511656e-06 -1.9945871e-06 -0.0065567609 0 5764900 -0.0065567627 -0.0065567627 4.92235e-07 1.0228034e-06 2.3907759e-06 -1.9368743e-06 -0.0065567627 0 5765000 -0.0065567645 -0.0065567645 4.8302131e-07 9.9826082e-07 2.3322131e-06 -1.88141e-06 -0.0065567645 0 5765100 -0.0065567661 -0.0065567661 4.7391898e-07 9.744285e-07 2.2754162e-06 -1.8280877e-06 -0.0065567661 0 5765200 -0.0065567678 -0.0065567678 4.6493464e-07 9.5128458e-07 2.2203259e-06 -1.7768066e-06 -0.0065567678 0 5765300 -0.0065567693 -0.0065567693 4.5607409e-07 9.2880793e-07 2.1668857e-06 -1.7274713e-06 -0.0065567693 0 5765400 -0.0065567708 -0.0065567708 4.4734222e-07 9.0697798e-07 2.1150404e-06 -1.6799918e-06 -0.0065567708 0 5765500 -0.0065567723 -0.0065567723 4.3874321e-07 8.8577481e-07 2.0647374e-06 -1.6342826e-06 -0.0065567723 0 5765600 -0.0065567737 -0.0065567737 4.3028052e-07 8.651791e-07 2.0159255e-06 -1.590263e-06 -0.0065567737 0 5765700 -0.0065567751 -0.0065567751 4.2195701e-07 8.4517214e-07 1.9685554e-06 -1.5478565e-06 -0.0065567751 0 5765800 -0.0065567764 -0.0065567764 4.1377493e-07 8.2573574e-07 1.9225797e-06 -1.5069907e-06 -0.0065567764 0 5765900 -0.0065567777 -0.0065567777 4.0573602e-07 8.0685233e-07 1.8779525e-06 -1.4675968e-06 -0.0065567777 0 5766000 -0.0065567789 -0.0065567789 3.9784157e-07 7.8850481e-07 1.8346296e-06 -1.4296097e-06 -0.0065567789 0 5766100 -0.0065567801 -0.0065567801 3.9009242e-07 7.7067669e-07 1.7925683e-06 -1.3929677e-06 -0.0065567801 0 5766200 -0.0065567813 -0.0065567813 3.8248902e-07 7.533519e-07 1.7517274e-06 -1.3576123e-06 -0.0065567813 0 5766300 -0.0065567824 -0.0065567824 3.7503149e-07 7.3651494e-07 1.7120672e-06 -1.3234877e-06 -0.0065567824 0 5766400 -0.0065567835 -0.0065567835 3.6771963e-07 7.2015078e-07 1.6735492e-06 -1.2905411e-06 -0.0065567835 0 5766500 -0.0065567846 -0.0065567846 3.6055294e-07 7.0424483e-07 1.6361365e-06 -1.2587225e-06 -0.0065567846 0 5766600 -0.0065567856 -0.0065567856 3.535307e-07 6.8878299e-07 1.5997933e-06 -1.2279842e-06 -0.0065567856 0 5766700 -0.0065567866 -0.0065567866 3.4665193e-07 6.7375159e-07 1.5644851e-06 -1.1982809e-06 -0.0065567866 0 5766800 -0.0065567876 -0.0065567876 3.3991546e-07 6.5913737e-07 1.5301786e-06 -1.1695695e-06 -0.0065567876 0 5766900 -0.0065567886 -0.0065567886 3.3331996e-07 6.4492753e-07 1.4968415e-06 -1.1418092e-06 -0.0065567886 0 5767000 -0.0065567895 -0.0065567895 3.2686391e-07 6.3110964e-07 1.4644429e-06 -1.1149608e-06 -0.0065567895 0 5767100 -0.0065567904 -0.0065567904 3.2054569e-07 6.1767168e-07 1.4329528e-06 -1.0889874e-06 -0.0065567904 0 5767200 -0.0065567913 -0.0065567913 3.1436353e-07 6.04602e-07 1.4023422e-06 -1.0638536e-06 -0.0065567913 0 5767300 -0.0065567921 -0.0065567921 3.0831555e-07 5.9188933e-07 1.3725831e-06 -1.0395258e-06 -0.0065567921 0 5767400 -0.006556793 -0.006556793 3.0239981e-07 5.7952276e-07 1.3436485e-06 -1.0159719e-06 -0.006556793 0 5767500 -0.0065567938 -0.0065567938 2.9661426e-07 5.674917e-07 1.3155124e-06 -9.9316134e-07 -0.0065567938 0 5767600 -0.0065567946 -0.0065567946 2.9095681e-07 5.5578593e-07 1.2881496e-06 -9.7106509e-07 -0.0065567946 0 5767700 -0.0065567954 -0.0065567954 2.8542529e-07 5.4439555e-07 1.2615356e-06 -9.4965531e-07 -0.0065567954 0 5767800 -0.0065567961 -0.0065567961 2.8001752e-07 5.3331095e-07 1.2356471e-06 -9.2890551e-07 -0.0065567961 0 5767900 -0.0065567969 -0.0065567969 2.7473125e-07 5.2252285e-07 1.2104613e-06 -9.0879038e-07 -0.0065567969 0 5768000 -0.0065567976 -0.0065567976 2.6956422e-07 5.1202225e-07 1.1859562e-06 -8.8928579e-07 -0.0065567976 0 5768100 -0.0065567983 -0.0065567983 2.6451416e-07 5.0180046e-07 1.1621107e-06 -8.7036865e-07 -0.0065567983 0 5768200 -0.006556799 -0.006556799 2.5957876e-07 4.9184904e-07 1.1389042e-06 -8.5201693e-07 -0.006556799 0 5768300 -0.0065567997 -0.0065567997 2.5475573e-07 4.8215985e-07 1.1163169e-06 -8.342096e-07 -0.0065567997 0 5768400 -0.0065568004 -0.0065568004 2.5004278e-07 4.7272498e-07 1.0943299e-06 -8.169265e-07 -0.0065568004 0 5768500 -0.006556801 -0.006556801 2.4543761e-07 4.6353679e-07 1.0729244e-06 -8.0014837e-07 -0.006556801 0 5768600 -0.0065568016 -0.0065568016 2.4093791e-07 4.5458785e-07 1.0520827e-06 -7.8385682e-07 -0.0065568016 0 5768700 -0.0065568023 -0.0065568023 2.3654143e-07 4.4587103e-07 1.0317875e-06 -7.6803423e-07 -0.0065568023 0 5768800 -0.0065568029 -0.0065568029 2.3224592e-07 4.3737938e-07 1.0120221e-06 -7.5266371e-07 -0.0065568029 0 5768900 -0.0065568035 -0.0065568035 2.2804912e-07 4.2910618e-07 9.9277032e-07 -7.3772913e-07 -0.0065568035 0 5769000 -0.0065568041 -0.0065568041 2.2394883e-07 4.2104493e-07 9.7401659e-07 -7.2321503e-07 -0.0065568041 0 5769100 -0.0065568046 -0.0065568046 2.1994286e-07 4.1318933e-07 9.5574582e-07 -7.0910658e-07 -0.0065568046 0 5769200 -0.0065568052 -0.0065568052 2.1602903e-07 4.0553328e-07 9.3794339e-07 -6.9538958e-07 -0.0065568052 0 5769300 -0.0065568058 -0.0065568058 2.1220523e-07 3.980709e-07 9.2059522e-07 -6.8205044e-07 -0.0065568058 0 5769400 -0.0065568063 -0.0065568063 2.0846934e-07 3.9079645e-07 9.0368765e-07 -6.6907608e-07 -0.0065568063 0 5769500 -0.0065568068 -0.0065568068 2.0481929e-07 3.8370441e-07 8.8720748e-07 -6.5645402e-07 -0.0065568068 0 5769600 -0.0065568074 -0.0065568074 2.0125305e-07 3.7678941e-07 8.7114197e-07 -6.4417222e-07 -0.0065568074 0 5769700 -0.0065568079 -0.0065568079 1.9776862e-07 3.7004628e-07 8.5547874e-07 -6.3221917e-07 -0.0065568079 0 5769800 -0.0065568084 -0.0065568084 1.9436402e-07 3.6346999e-07 8.4020588e-07 -6.2058383e-07 -0.0065568084 0 5769900 -0.0065568089 -0.0065568089 1.9103732e-07 3.5705567e-07 8.2531181e-07 -6.0925553e-07 -0.0065568089 0 5770000 -0.0065568093 -0.0065568093 1.8778663e-07 3.5079861e-07 8.1078538e-07 -5.9822411e-07 -0.0065568093 0 5770100 -0.0065568098 -0.0065568098 1.8461008e-07 3.4469425e-07 7.9661574e-07 -5.8747975e-07 -0.0065568098 0 5770200 -0.0065568103 -0.0065568103 1.8150586e-07 3.3873817e-07 7.8279246e-07 -5.7701306e-07 -0.0065568103 0 5770300 -0.0065568108 -0.0065568108 1.7847217e-07 3.3292609e-07 7.6930539e-07 -5.6681496e-07 -0.0065568108 0 5770400 -0.0065568112 -0.0065568112 1.7550728e-07 3.2725386e-07 7.5614475e-07 -5.5687677e-07 -0.0065568112 0 5770500 -0.0065568117 -0.0065568117 1.7260948e-07 3.2171747e-07 7.4330105e-07 -5.471901e-07 -0.0065568117 0 5770600 -0.0065568121 -0.0065568121 1.6977708e-07 3.1631304e-07 7.3076511e-07 -5.3774692e-07 -0.0065568121 0 5770700 -0.0065568125 -0.0065568125 1.6700845e-07 3.110368e-07 7.1852805e-07 -5.2853949e-07 -0.0065568125 0 5770800 -0.0065568129 -0.0065568129 1.64302e-07 3.0588508e-07 7.0658126e-07 -5.1956033e-07 -0.0065568129 0 5770900 -0.0065568134 -0.0065568134 1.6165615e-07 3.0085435e-07 6.9491641e-07 -5.1080232e-07 -0.0065568134 0 5771000 -0.0065568138 -0.0065568138 1.5906939e-07 2.9594121e-07 6.8352547e-07 -5.022585e-07 -0.0065568138 0 5771100 -0.0065568142 -0.0065568142 1.5654022e-07 2.9114232e-07 6.7240059e-07 -4.9392225e-07 -0.0065568142 0 5771200 -0.0065568146 -0.0065568146 1.5406719e-07 2.8645447e-07 6.6153425e-07 -4.8578714e-07 -0.0065568146 0 5771300 -0.006556815 -0.006556815 1.5164888e-07 2.8187455e-07 6.5091911e-07 -4.7784702e-07 -0.006556815 0 5771400 -0.0065568153 -0.0065568153 1.4928389e-07 2.7739952e-07 6.405481e-07 -4.7009595e-07 -0.0065568153 0 5771500 -0.0065568157 -0.0065568157 1.4697087e-07 2.7302647e-07 6.3041433e-07 -4.6252818e-07 -0.0065568157 0 5771600 -0.0065568161 -0.0065568161 1.4470852e-07 2.6875258e-07 6.2051117e-07 -4.5513818e-07 -0.0065568161 0 5771700 -0.0065568165 -0.0065568165 1.4249554e-07 2.6457507e-07 6.1083218e-07 -4.4792064e-07 -0.0065568165 0 5771800 -0.0065568168 -0.0065568168 1.4033067e-07 2.604913e-07 6.013711e-07 -4.408704e-07 -0.0065568168 0 5771900 -0.0065568172 -0.0065568172 1.3821269e-07 2.5649868e-07 5.9212192e-07 -4.3398253e-07 -0.0065568172 0 5772000 -0.0065568175 -0.0065568175 1.3614042e-07 2.525947e-07 5.8307876e-07 -4.272522e-07 -0.0065568175 0 5772100 -0.0065568179 -0.0065568179 1.3411268e-07 2.4877695e-07 5.7423594e-07 -4.2067484e-07 -0.0065568179 0 5772200 -0.0065568182 -0.0065568182 1.3212836e-07 2.4504308e-07 5.6558799e-07 -4.1424597e-07 -0.0065568182 0 5772300 -0.0065568186 -0.0065568186 1.3018633e-07 2.4139078e-07 5.5712954e-07 -4.0796131e-07 -0.0065568186 0 5772400 -0.0065568189 -0.0065568189 1.2828555e-07 2.3781786e-07 5.4885546e-07 -4.0181667e-07 -0.0065568189 0 5772500 -0.0065568192 -0.0065568192 1.2642494e-07 2.3432219e-07 5.4076072e-07 -3.9580809e-07 -0.0065568192 0 5772600 -0.0065568195 -0.0065568195 1.246035e-07 2.3090167e-07 5.3284048e-07 -3.8993164e-07 -0.0065568195 0 5772700 -0.0065568198 -0.0065568198 1.2282024e-07 2.2755429e-07 5.2509004e-07 -3.8418361e-07 -0.0065568198 0 5772790 -0.0065568201 -0.0065568201 1.2124715e-07 2.2460256e-07 5.1825605e-07 -3.7911717e-07 -0.0065568201 0 Loop time of 43.6139 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655669925508 -0.00655682012828 -0.00655682013139 Force two-norm initial, final = 2.62335e-05 1.76415e-06 Force max component initial, final = 2.51511e-05 4.12762e-07 Final line search alpha, max atom move = 1 4.12762e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.115 | 39.115 | 39.115 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1215 | 1.1215 | 1.1215 | 0.0 | 2.57 Output | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.10 Modify | 0.06794 | 0.06794 | 0.06794 | 0.0 | 0.16 Other | | 3.265 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5772790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5772790 -0.0065528402 -0.0065528402 0.0053800649 -0.0033125257 0.0019025217 0.017550199 -0.0065528402 0 5772800 -0.0065528522 -0.0065528522 0.0012735691 -0.0029862787 -7.9085504e-05 0.0068860715 -0.0065528522 0 5772900 -0.0065528659 -0.0065528659 9.8517895e-07 -3.1461795e-07 9.0593807e-06 -5.7892259e-06 -0.0065528659 0 5773000 -0.0065528765 -0.0065528765 9.7835174e-07 4.8337838e-06 6.0608708e-06 -7.9595994e-06 -0.0065528765 0 5773100 -0.0065528864 -0.0065528864 9.7981965e-07 4.7079036e-06 5.8767265e-06 -7.6451711e-06 -0.0065528864 0 5773200 -0.0065528959 -0.0065528959 9.7939023e-07 4.5748473e-06 5.708975e-06 -7.3456516e-06 -0.0065528959 0 5773300 -0.0065529049 -0.0065529049 9.7724881e-07 4.4461264e-06 5.5468787e-06 -7.0612587e-06 -0.0065529049 0 5773400 -0.0065529134 -0.0065529134 9.7357362e-07 4.3216199e-06 5.3902033e-06 -6.7911023e-06 -0.0065529134 0 5773500 -0.0065529215 -0.0065529215 9.6852792e-07 4.2011815e-06 5.238752e-06 -6.5343498e-06 -0.0065529215 0 5773600 -0.0065529292 -0.0065529292 9.6226116e-07 4.08467e-06 5.0923359e-06 -6.2902224e-06 -0.0065529292 0 5773700 -0.0065529365 -0.0065529365 9.5491017e-07 3.971949e-06 4.9507732e-06 -6.0579917e-06 -0.0065529365 0 5773800 -0.0065529435 -0.0065529435 9.4660002e-07 3.8628872e-06 4.813889e-06 -5.8369761e-06 -0.0065529435 0 5773900 -0.0065529501 -0.0065529501 9.3744512e-07 3.7573576e-06 4.6815151e-06 -5.6265373e-06 -0.0065529501 0 5774000 -0.0065529564 -0.0065529564 9.275499e-07 3.6552379e-06 4.5534898e-06 -5.426078e-06 -0.0065529564 0 5774100 -0.0065529625 -0.0065529625 9.1700976e-07 3.5564101e-06 4.4296573e-06 -5.2350381e-06 -0.0065529625 0 5774200 -0.0065529683 -0.0065529683 9.0591172e-07 3.4607604e-06 4.3098679e-06 -5.0528932e-06 -0.0065529683 0 5774300 -0.0065529738 -0.0065529738 8.9433506e-07 3.3681789e-06 4.1939775e-06 -4.8791512e-06 -0.0065529738 0 5774400 -0.006552979 -0.006552979 8.8235202e-07 3.2785598e-06 4.0818473e-06 -4.713351e-06 -0.006552979 0 5774500 -0.0065529841 -0.0065529841 8.7002832e-07 3.1918008e-06 3.9733439e-06 -4.5550598e-06 -0.0065529841 0 5774600 -0.0065529889 -0.0065529889 8.5742369e-07 3.1078034e-06 3.8683389e-06 -4.4038713e-06 -0.0065529889 0 5774700 -0.0065529935 -0.0065529935 8.4459234e-07 3.0264726e-06 3.7667086e-06 -4.2594042e-06 -0.0065529935 0 5774800 -0.0065529979 -0.0065529979 8.3158348e-07 2.9477168e-06 3.668334e-06 -4.1213003e-06 -0.0065529979 0 5774900 -0.0065530022 -0.0065530022 8.1844162e-07 2.8714474e-06 3.5731005e-06 -3.989223e-06 -0.0065530022 0 5775000 -0.0065530063 -0.0065530063 8.0520702e-07 2.7975793e-06 3.4808977e-06 -3.862856e-06 -0.0065530063 0 5775100 -0.0065530102 -0.0065530102 7.9191606e-07 2.7260302e-06 3.3916196e-06 -3.7419016e-06 -0.0065530102 0 5775200 -0.0065530139 -0.0065530139 7.7860147e-07 2.6567207e-06 3.3051639e-06 -3.6260802e-06 -0.0065530139 0 5775300 -0.0065530176 -0.0065530176 7.6529274e-07 2.5895744e-06 3.2214321e-06 -3.5151283e-06 -0.0065530176 0 5775400 -0.006553021 -0.006553021 7.5201628e-07 2.5245175e-06 3.1403294e-06 -3.408798e-06 -0.006553021 0 5775500 -0.0065530244 -0.0065530244 7.3879579e-07 2.4614789e-06 3.0617644e-06 -3.3068559e-06 -0.0065530244 0 5775600 -0.0065530276 -0.0065530276 7.2565238e-07 2.4003898e-06 2.9856494e-06 -3.209082e-06 -0.0065530276 0 5775700 -0.0065530307 -0.0065530307 7.1260487e-07 2.3411841e-06 2.9118995e-06 -3.115269e-06 -0.0065530307 0 5775800 -0.0065530337 -0.0065530337 6.9966992e-07 2.283798e-06 2.8404332e-06 -3.0252214e-06 -0.0065530337 0 5775900 -0.0065530366 -0.0065530366 6.8686229e-07 2.2281699e-06 2.7711719e-06 -2.9387549e-06 -0.0065530366 0 5776000 -0.0065530394 -0.0065530394 6.741949e-07 2.1742403e-06 2.7040399e-06 -2.8556955e-06 -0.0065530394 0 5776100 -0.0065530421 -0.0065530421 6.6167909e-07 2.121952e-06 2.6389642e-06 -2.7758789e-06 -0.0065530421 0 5776200 -0.0065530448 -0.0065530448 6.4932471e-07 2.0712497e-06 2.5758747e-06 -2.6991502e-06 -0.0065530448 0 5776300 -0.0065530473 -0.0065530473 6.3714023e-07 2.0220801e-06 2.5147035e-06 -2.6253628e-06 -0.0065530473 0 5776400 -0.0065530497 -0.0065530497 6.2513292e-07 1.9743917e-06 2.4553854e-06 -2.5543784e-06 -0.0065530497 0 5776500 -0.0065530521 -0.0065530521 6.1330892e-07 1.9281351e-06 2.3978576e-06 -2.486066e-06 -0.0065530521 0 5776600 -0.0065530544 -0.0065530544 6.016733e-07 1.8832623e-06 2.3420595e-06 -2.4203019e-06 -0.0065530544 0 5776700 -0.0065530566 -0.0065530566 5.9023029e-07 1.8397272e-06 2.2879326e-06 -2.3569689e-06 -0.0065530566 0 5776800 -0.0065530588 -0.0065530588 5.789832e-07 1.7974852e-06 2.2354206e-06 -2.2959562e-06 -0.0065530588 0 5776900 -0.0065530609 -0.0065530609 5.6793462e-07 1.7564933e-06 2.1844694e-06 -2.2371589e-06 -0.0065530609 0 5777000 -0.0065530629 -0.0065530629 5.5708642e-07 1.7167102e-06 2.1350266e-06 -2.1804775e-06 -0.0065530629 0 5777100 -0.0065530649 -0.0065530649 5.4643988e-07 1.6780958e-06 2.0870418e-06 -2.1258179e-06 -0.0065530649 0 5777200 -0.0065530669 -0.0065530669 5.3599568e-07 1.6406115e-06 2.0404663e-06 -2.0730908e-06 -0.0065530669 0 5777300 -0.0065530687 -0.0065530687 5.2575401e-07 1.6042202e-06 1.9952532e-06 -2.0222114e-06 -0.0065530687 0 5777400 -0.0065530706 -0.0065530706 5.1571462e-07 1.5688858e-06 1.9513575e-06 -1.9730995e-06 -0.0065530706 0 5777500 -0.0065530723 -0.0065530723 5.0587683e-07 1.5345738e-06 1.9087354e-06 -1.9256787e-06 -0.0065530723 0 5777600 -0.0065530741 -0.0065530741 4.9623959e-07 1.5012505e-06 1.867345e-06 -1.8798768e-06 -0.0065530741 0 5777700 -0.0065530757 -0.0065530757 4.8680155e-07 1.4688838e-06 1.8271458e-06 -1.835625e-06 -0.0065530757 0 5777800 -0.0065530774 -0.0065530774 4.7756105e-07 1.4374426e-06 1.7880985e-06 -1.7928579e-06 -0.0065530774 0 5777900 -0.006553079 -0.006553079 4.685162e-07 1.4068966e-06 1.7501655e-06 -1.7515135e-06 -0.006553079 0 5778000 -0.0065530805 -0.0065530805 4.5966485e-07 1.377217e-06 1.7133104e-06 -1.7115328e-06 -0.0065530805 0 5778100 -0.0065530821 -0.0065530821 4.5100467e-07 1.3483756e-06 1.6774981e-06 -1.6728596e-06 -0.0065530821 0 5778200 -0.0065530835 -0.0065530835 4.4253316e-07 1.3203454e-06 1.6426947e-06 -1.6354406e-06 -0.0065530835 0 5778300 -0.006553085 -0.006553085 4.3424767e-07 1.2931003e-06 1.6088676e-06 -1.5992249e-06 -0.006553085 0 5778400 -0.0065530864 -0.0065530864 4.2614544e-07 1.2666152e-06 1.5759852e-06 -1.564164e-06 -0.0065530864 0 5778500 -0.0065530878 -0.0065530878 4.1822355e-07 1.2408656e-06 1.544017e-06 -1.530212e-06 -0.0065530878 0 5778600 -0.0065530892 -0.0065530892 4.1047904e-07 1.215828e-06 1.5129339e-06 -1.4973248e-06 -0.0065530892 0 5778700 -0.0065530905 -0.0065530905 4.0290886e-07 1.1914799e-06 1.4827072e-06 -1.4654605e-06 -0.0065530905 0 5778800 -0.0065530918 -0.0065530918 3.9550989e-07 1.1677992e-06 1.4533098e-06 -1.4345793e-06 -0.0065530918 0 5778900 -0.006553093 -0.006553093 3.8827898e-07 1.1447648e-06 1.4247153e-06 -1.4046431e-06 -0.006553093 0 5779000 -0.0065530943 -0.0065530943 3.8121293e-07 1.1223563e-06 1.396898e-06 -1.3756156e-06 -0.0065530943 0 5779100 -0.0065530955 -0.0065530955 3.7430851e-07 1.1005539e-06 1.3698335e-06 -1.3474619e-06 -0.0065530955 0 5779200 -0.0065530967 -0.0065530967 3.6756249e-07 1.0793387e-06 1.3434979e-06 -1.3201491e-06 -0.0065530967 0 5779300 -0.0065530979 -0.0065530979 3.6097164e-07 1.0586921e-06 1.3178684e-06 -1.2936456e-06 -0.0065530979 0 5779400 -0.006553099 -0.006553099 3.5453272e-07 1.0385964e-06 1.2929227e-06 -1.2679209e-06 -0.006553099 0 5779500 -0.0065531001 -0.0065531001 3.4824248e-07 1.0190345e-06 1.2686394e-06 -1.2429464e-06 -0.0065531001 0 5779600 -0.0065531012 -0.0065531012 3.4209771e-07 9.9998966e-07 1.2449979e-06 -1.2186944e-06 -0.0065531012 0 5779700 -0.0065531023 -0.0065531023 3.3609522e-07 9.8144594e-07 1.2219783e-06 -1.1951385e-06 -0.0065531023 0 5779800 -0.0065531034 -0.0065531034 3.3023185e-07 9.6338783e-07 1.1995612e-06 -1.1722534e-06 -0.0065531034 0 5779900 -0.0065531044 -0.0065531044 3.2450444e-07 9.4580035e-07 1.177728e-06 -1.150015e-06 -0.0065531044 0 5780000 -0.0065531054 -0.0065531054 3.1890989e-07 9.2866903e-07 1.1564607e-06 -1.1284001e-06 -0.0065531054 0 5780100 -0.0065531064 -0.0065531064 3.1344514e-07 9.1197992e-07 1.135742e-06 -1.1073865e-06 -0.0065531064 0 5780200 -0.0065531074 -0.0065531074 3.0810716e-07 8.9571948e-07 1.1155551e-06 -1.0869531e-06 -0.0065531074 0 5780300 -0.0065531084 -0.0065531084 3.0289295e-07 8.7987468e-07 1.0958837e-06 -1.0670795e-06 -0.0065531084 0 5780400 -0.0065531093 -0.0065531093 2.9779957e-07 8.6443287e-07 1.0767121e-06 -1.0477462e-06 -0.0065531093 0 5780500 -0.0065531103 -0.0065531103 2.9282414e-07 8.4938187e-07 1.0580251e-06 -1.0289346e-06 -0.0065531103 0 5780600 -0.0065531112 -0.0065531112 2.8796382e-07 8.3470988e-07 1.0398082e-06 -1.0106266e-06 -0.0065531112 0 5780700 -0.0065531121 -0.0065531121 2.8321579e-07 8.2040549e-07 1.0220471e-06 -9.9280525e-07 -0.0065531121 0 5780800 -0.006553113 -0.006553113 2.7857733e-07 8.0645768e-07 1.0047282e-06 -9.7545394e-07 -0.006553113 0 5780900 -0.0065531138 -0.0065531138 2.7404573e-07 7.9285579e-07 9.8783824e-07 -9.5855685e-07 -0.0065531138 0 5781000 -0.0065531147 -0.0065531147 2.6961836e-07 7.7958951e-07 9.7136439e-07 -9.4209882e-07 -0.0065531147 0 5781100 -0.0065531155 -0.0065531155 2.6529262e-07 7.6664886e-07 9.5529426e-07 -9.2606526e-07 -0.0065531155 0 5781200 -0.0065531164 -0.0065531164 2.61066e-07 7.5402422e-07 9.3961593e-07 -9.1044215e-07 -0.0065531164 0 5781300 -0.0065531172 -0.0065531172 2.56936e-07 7.4170624e-07 9.243178e-07 -8.9521605e-07 -0.0065531172 0 5781400 -0.006553118 -0.006553118 2.5290019e-07 7.2968591e-07 9.0938868e-07 -8.8037402e-07 -0.006553118 0 5781500 -0.0065531188 -0.0065531188 2.4895621e-07 7.179545e-07 8.9481776e-07 -8.6590362e-07 -0.0065531188 0 5781600 -0.0065531195 -0.0065531195 2.4510174e-07 7.0650357e-07 8.8059455e-07 -8.5179289e-07 -0.0065531195 0 5781700 -0.0065531203 -0.0065531203 2.413345e-07 6.9532495e-07 8.6670892e-07 -8.3803035e-07 -0.0065531203 0 5781800 -0.0065531211 -0.0065531211 2.3765228e-07 6.8441073e-07 8.5315107e-07 -8.2460495e-07 -0.0065531211 0 5781900 -0.0065531218 -0.0065531218 2.3405292e-07 6.7375328e-07 8.3991151e-07 -8.1150603e-07 -0.0065531218 0 5782000 -0.0065531225 -0.0065531225 2.3053429e-07 6.6334517e-07 8.2698107e-07 -7.9872337e-07 -0.0065531225 0 5782100 -0.0065531233 -0.0065531233 2.2709435e-07 6.5317927e-07 8.1435087e-07 -7.862471e-07 -0.0065531233 0 5782200 -0.006553124 -0.006553124 2.2373108e-07 6.4324863e-07 8.0201233e-07 -7.7406772e-07 -0.006553124 0 5782300 -0.0065531247 -0.0065531247 2.204425e-07 6.3354652e-07 7.8995709e-07 -7.6217611e-07 -0.0065531247 0 5782400 -0.0065531254 -0.0065531254 2.1722673e-07 6.2406648e-07 7.7817715e-07 -7.5056344e-07 -0.0065531254 0 5782500 -0.0065531261 -0.0065531261 2.1408187e-07 6.148022e-07 7.6666467e-07 -7.3922125e-07 -0.0065531261 0 5782600 -0.0065531267 -0.0065531267 2.1100611e-07 6.0574759e-07 7.5541212e-07 -7.2814137e-07 -0.0065531267 0 5782700 -0.0065531274 -0.0065531274 2.0799769e-07 5.9689676e-07 7.4441221e-07 -7.1731588e-07 -0.0065531274 0 5782790 -0.006553128 -0.006553128 2.0534625e-07 5.8910052e-07 7.3472242e-07 -7.0778419e-07 -0.006553128 0 Loop time of 43.688 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065528401718 -0.00655312796599 -0.00655312797248 Force two-norm initial, final = 4.86731e-05 2.54808e-06 Force max component initial, final = 4.637e-05 6.44406e-07 Final line search alpha, max atom move = 1 6.44406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99168 | 0.99168 | 0.99168 | 0.0 | 2.27 Output | 0.019649 | 0.019649 | 0.019649 | 0.0 | 0.04 Modify | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.26 Other | | 3.018 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5782790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5782790 -0.0065496441 -0.0065496441 0.0047278593 -0.0035623513 0.0016954943 0.016050435 -0.0065496441 0 5782800 -0.0065496546 -0.0065496546 0.001121485 -0.002939834 -2.5067617e-05 0.0063293568 -0.0065496546 0 5782900 -0.0065496682 -0.0065496682 1.2654903e-06 1.8997898e-06 8.6968311e-06 -6.8001501e-06 -0.0065496682 0 5783000 -0.006549679 -0.006549679 1.2501639e-06 6.7988072e-06 5.6417645e-06 -8.6900799e-06 -0.006549679 0 5783100 -0.0065496892 -0.0065496892 1.2424577e-06 6.6132856e-06 5.4702151e-06 -8.3561277e-06 -0.0065496892 0 5783200 -0.0065496989 -0.0065496989 1.2332055e-06 6.4231297e-06 5.3146147e-06 -8.038128e-06 -0.0065496989 0 5783300 -0.0065497081 -0.0065497081 1.222582e-06 6.2394859e-06 5.1642902e-06 -7.73603e-06 -0.0065497081 0 5783400 -0.0065497168 -0.0065497168 1.2107529e-06 6.0621378e-06 5.0190206e-06 -7.4488998e-06 -0.0065497168 0 5783405 -0.0065497172 -0.0065497172 1.2102568e-06 6.0551714e-06 5.0133124e-06 -7.4377134e-06 -0.0065497172 0 Loop time of 2.68622 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654964410486 -0.00654971718345 -0.00654971718345 Force two-norm initial, final = 4.5031e-05 9.24164e-06 Force max component initial, final = 4.24227e-05 3.14746e-06 Final line search alpha, max atom move = 0.5 1.57373e-06 Iterations, force evaluations = 615 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3638 | 2.3638 | 2.3638 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051515 | 0.051515 | 0.051515 | 0.0 | 1.92 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.02 Other | | 0.27 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5783405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5783405 -0.0065460883 -0.0065460883 0.004952216 -0.0031829521 0.0016810966 0.016358503 -0.0065460883 0 5783500 -0.006546131 -0.006546131 1.1772074e-06 3.2535976e-06 1.4811058e-05 -1.4533033e-05 -0.006546131 0 5783600 -0.0065461618 -0.0065461618 1.2056008e-06 1.4938661e-05 9.1987994e-06 -2.0520658e-05 -0.0065461618 0 5783700 -0.0065461908 -0.0065461908 1.2577971e-06 1.4485487e-05 8.8945791e-06 -1.9606675e-05 -0.0065461908 0 5783800 -0.0065462182 -0.0065462182 1.3020604e-06 1.4025513e-05 8.6230724e-06 -1.8742404e-05 -0.0065462182 0 5783900 -0.006546244 -0.006546244 1.3391307e-06 1.3583139e-05 8.3613306e-06 -1.7927077e-05 -0.006546244 0 5784000 -0.0065462685 -0.0065462685 1.3696968e-06 1.3157661e-05 8.1089159e-06 -1.7157486e-05 -0.0065462685 0 5784100 -0.0065462917 -0.0065462917 1.3943876e-06 1.2748347e-05 7.8654707e-06 -1.6430655e-05 -0.0065462917 0 5784200 -0.0065463137 -0.0065463137 1.4137771e-06 1.2354501e-05 7.630652e-06 -1.5743822e-05 -0.0065463137 0 5784300 -0.0065463345 -0.0065463345 1.4283898e-06 1.1975462e-05 7.4041304e-06 -1.5094423e-05 -0.0065463345 0 5784400 -0.0065463542 -0.0065463542 1.4387041e-06 1.1610599e-05 7.1855896e-06 -1.4480076e-05 -0.0065463542 0 5784500 -0.006546373 -0.006546373 1.4451569e-06 1.1259312e-05 6.974726e-06 -1.3898567e-05 -0.006546373 0 5784600 -0.0065463908 -0.0065463908 1.4481465e-06 1.092103e-05 6.7712479e-06 -1.3347838e-05 -0.0065463908 0 5784700 -0.0065464077 -0.0065464077 1.4480364e-06 1.0595208e-05 6.5748752e-06 -1.2825974e-05 -0.0065464077 0 5784800 -0.0065464239 -0.0065464239 1.445158e-06 1.0281329e-05 6.3853392e-06 -1.2331194e-05 -0.0065464239 0 5784900 -0.0065464392 -0.0065464392 1.4398133e-06 9.9788965e-06 6.2023814e-06 -1.1861838e-05 -0.0065464392 0 5785000 -0.0065464539 -0.0065464539 1.4322776e-06 9.6874401e-06 6.0257538e-06 -1.1416361e-05 -0.0065464539 0 5785100 -0.0065464678 -0.0065464678 1.4228013e-06 9.4065092e-06 5.855218e-06 -1.0993323e-05 -0.0065464678 0 5785200 -0.0065464812 -0.0065464812 1.4116127e-06 9.1356746e-06 5.6905451e-06 -1.0591382e-05 -0.0065464812 0 5785300 -0.0065464939 -0.0065464939 1.3989193e-06 8.8745261e-06 5.5315153e-06 -1.0209284e-05 -0.0065464939 0 5785400 -0.0065465061 -0.0065465061 1.3849097e-06 8.6226724e-06 5.3779173e-06 -9.8458606e-06 -0.0065465061 0 5785500 -0.0065465177 -0.0065465177 1.3697554e-06 8.3797394e-06 5.229548e-06 -9.5000212e-06 -0.0065465177 0 5785600 -0.0065465289 -0.0065465289 1.3536122e-06 8.1453701e-06 5.0862126e-06 -9.1707462e-06 -0.0065465289 0 5785700 -0.0065465396 -0.0065465396 1.3366211e-06 7.9192229e-06 4.9477237e-06 -8.8570832e-06 -0.0065465396 0 5785800 -0.0065465499 -0.0065465499 1.3189104e-06 7.7009716e-06 4.8139012e-06 -8.5581416e-06 -0.0065465499 0 5785900 -0.0065465597 -0.0065465597 1.3005958e-06 7.4903041e-06 4.6845721e-06 -8.2730888e-06 -0.0065465597 0 5786000 -0.0065465692 -0.0065465692 1.2817823e-06 7.286922e-06 4.5595702e-06 -8.0011453e-06 -0.0065465692 0 5786100 -0.0065465783 -0.0065465783 1.2625648e-06 7.09054e-06 4.4387358e-06 -7.7415815e-06 -0.0065465783 0 5786200 -0.006546587 -0.006546587 1.2430286e-06 6.9008848e-06 4.3219154e-06 -7.4937143e-06 -0.006546587 0 5786300 -0.0065465955 -0.0065465955 1.2232511e-06 6.7176953e-06 4.2089613e-06 -7.2569033e-06 -0.0065465955 0 5786400 -0.0065466036 -0.0065466036 1.2033015e-06 6.5407211e-06 4.0997318e-06 -7.0305483e-06 -0.0065466036 0 5786500 -0.0065466114 -0.0065466114 1.1832423e-06 6.3697229e-06 3.9940905e-06 -6.8140866e-06 -0.0065466114 0 5786600 -0.006546619 -0.006546619 1.1631293e-06 6.2044712e-06 3.8919065e-06 -6.6069898e-06 -0.006546619 0 5786700 -0.0065466263 -0.0065466263 1.1430126e-06 6.0447464e-06 3.7930537e-06 -6.4087625e-06 -0.0065466263 0 5786800 -0.0065466333 -0.0065466333 1.1229368e-06 5.8903382e-06 3.6974111e-06 -6.2189388e-06 -0.0065466333 0 5786900 -0.0065466401 -0.0065466401 1.1029418e-06 5.7410448e-06 3.6048622e-06 -6.0370815e-06 -0.0065466401 0 5787000 -0.0065466467 -0.0065466467 1.083063e-06 5.5966732e-06 3.5152952e-06 -5.8627794e-06 -0.0065466467 0 5787100 -0.0065466531 -0.0065466531 1.0633315e-06 5.4570381e-06 3.4286023e-06 -5.695646e-06 -0.0065466531 0 5787200 -0.0065466592 -0.0065466592 1.0437749e-06 5.321962e-06 3.3446802e-06 -5.5353173e-06 -0.0065466592 0 5787300 -0.0065466652 -0.0065466652 1.0244176e-06 5.1912747e-06 3.2634292e-06 -5.3814513e-06 -0.0065466652 0 5787400 -0.006546671 -0.006546671 1.0052805e-06 5.0648131e-06 3.1847538e-06 -5.2337254e-06 -0.006546671 0 5787500 -0.0065466767 -0.0065466767 9.8638214e-07 4.9424205e-06 3.1085619e-06 -5.091836e-06 -0.0065466767 0 5787600 -0.0065466821 -0.0065466821 9.6773827e-07 4.8239468e-06 3.0347649e-06 -4.9554969e-06 -0.0065466821 0 5787700 -0.0065466874 -0.0065466874 9.4936246e-07 4.7092479e-06 2.9632777e-06 -4.8244382e-06 -0.0065466874 0 5787800 -0.0065466926 -0.0065466926 9.3126617e-07 4.5981856e-06 2.8940184e-06 -4.6984055e-06 -0.0065466926 0 5787900 -0.0065466976 -0.0065466976 9.1345897e-07 4.4906271e-06 2.8269083e-06 -4.5771585e-06 -0.0065466976 0 5788000 -0.0065467025 -0.0065467025 8.9594875e-07 4.3864451e-06 2.7618715e-06 -4.4604704e-06 -0.0065467025 0 5788100 -0.0065467072 -0.0065467072 8.7874185e-07 4.2855174e-06 2.6988351e-06 -4.3481269e-06 -0.0065467072 0 5788200 -0.0065467119 -0.0065467119 8.6184318e-07 4.1877264e-06 2.637729e-06 -4.2399258e-06 -0.0065467119 0 5788300 -0.0065467164 -0.0065467164 8.4525649e-07 4.0929595e-06 2.5784856e-06 -4.1356757e-06 -0.0065467164 0 5788400 -0.0065467208 -0.0065467208 8.289843e-07 4.0011084e-06 2.52104e-06 -4.0351955e-06 -0.0065467208 0 5788500 -0.006546725 -0.006546725 8.130282e-07 3.9120691e-06 2.4653296e-06 -3.9383141e-06 -0.006546725 0 5788600 -0.0065467292 -0.0065467292 7.9738882e-07 3.8257416e-06 2.4112943e-06 -3.8448694e-06 -0.0065467292 0 5788700 -0.0065467333 -0.0065467333 7.8206602e-07 3.74203e-06 2.3588761e-06 -3.754708e-06 -0.0065467333 0 5788800 -0.0065467373 -0.0065467373 7.6705891e-07 3.6608418e-06 2.3080193e-06 -3.6676844e-06 -0.0065467373 0 5788900 -0.0065467412 -0.0065467412 7.5236596e-07 3.5820886e-06 2.2586703e-06 -3.5836609e-06 -0.0065467412 0 5789000 -0.006546745 -0.006546745 7.3798508e-07 3.5056849e-06 2.2107772e-06 -3.5025069e-06 -0.006546745 0 5789100 -0.0065467487 -0.0065467487 7.2391369e-07 3.4315489e-06 2.1642905e-06 -3.4240983e-06 -0.0065467487 0 5789200 -0.0065467523 -0.0065467523 7.1014871e-07 3.3596018e-06 2.1191621e-06 -3.3483177e-06 -0.0065467523 0 5789300 -0.0065467559 -0.0065467559 6.9668674e-07 3.2897677e-06 2.075346e-06 -3.2750535e-06 -0.0065467559 0 5789400 -0.0065467594 -0.0065467594 6.83524e-07 3.2219738e-06 2.0327977e-06 -3.2041995e-06 -0.0065467594 0 5789500 -0.0065467628 -0.0065467628 6.7065643e-07 3.15615e-06 1.9914745e-06 -3.1356552e-06 -0.0065467628 0 5789600 -0.0065467661 -0.0065467661 6.5807972e-07 3.0922289e-06 1.951335e-06 -3.0693248e-06 -0.0065467661 0 5789700 -0.0065467694 -0.0065467694 6.4578933e-07 3.0301455e-06 1.9123397e-06 -3.0051172e-06 -0.0065467694 0 5789800 -0.0065467726 -0.0065467726 6.3378057e-07 2.9698374e-06 1.8744503e-06 -2.9429461e-06 -0.0065467726 0 5789900 -0.0065467758 -0.0065467758 6.2204857e-07 2.9112446e-06 1.8376299e-06 -2.8827289e-06 -0.0065467758 0 5790000 -0.0065467789 -0.0065467789 6.1058835e-07 2.8543092e-06 1.8018431e-06 -2.8243873e-06 -0.0065467789 0 5790100 -0.0065467819 -0.0065467819 5.9939485e-07 2.7989756e-06 1.7670555e-06 -2.7678466e-06 -0.0065467819 0 5790200 -0.0065467849 -0.0065467849 5.8846292e-07 2.7451901e-06 1.7332344e-06 -2.7130357e-06 -0.0065467849 0 5790300 -0.0065467878 -0.0065467878 5.7778734e-07 2.6929012e-06 1.7003478e-06 -2.6598869e-06 -0.0065467878 0 5790400 -0.0065467906 -0.0065467906 5.6736288e-07 2.6420591e-06 1.6683651e-06 -2.6083356e-06 -0.0065467906 0 5790500 -0.0065467934 -0.0065467934 5.5718429e-07 2.592616e-06 1.6372569e-06 -2.5583201e-06 -0.0065467934 0 5790600 -0.0065467962 -0.0065467962 5.4724629e-07 2.5445259e-06 1.6069946e-06 -2.5097816e-06 -0.0065467962 0 5790700 -0.0065467989 -0.0065467989 5.3754366e-07 2.4977442e-06 1.5775509e-06 -2.4626641e-06 -0.0065467989 0 5790800 -0.0065468016 -0.0065468016 5.2807115e-07 2.4522282e-06 1.5488992e-06 -2.416914e-06 -0.0065468016 0 5790900 -0.0065468042 -0.0065468042 5.1882357e-07 2.4079368e-06 1.5210142e-06 -2.3724802e-06 -0.0065468042 0 5791000 -0.0065468068 -0.0065468068 5.0979575e-07 2.3648301e-06 1.4938711e-06 -2.3293139e-06 -0.0065468068 0 5791100 -0.0065468093 -0.0065468093 5.0098259e-07 2.3228699e-06 1.4674462e-06 -2.2873683e-06 -0.0065468093 0 5791200 -0.0065468118 -0.0065468118 4.9237904e-07 2.2820192e-06 1.4417167e-06 -2.2465988e-06 -0.0065468118 0 5791300 -0.0065468143 -0.0065468143 4.839801e-07 2.2422427e-06 1.4166604e-06 -2.2069628e-06 -0.0065468143 0 5791400 -0.0065468167 -0.0065468167 4.7578084e-07 2.2035058e-06 1.3922561e-06 -2.1684194e-06 -0.0065468167 0 5791500 -0.0065468191 -0.0065468191 4.6777641e-07 2.1657755e-06 1.3684833e-06 -2.1309296e-06 -0.0065468191 0 5791600 -0.0065468214 -0.0065468214 4.5996204e-07 2.1290201e-06 1.345322e-06 -2.094456e-06 -0.0065468214 0 5791700 -0.0065468237 -0.0065468237 4.5233304e-07 2.0932086e-06 1.3227532e-06 -2.0589627e-06 -0.0065468237 0 5791800 -0.006546826 -0.006546826 4.4488477e-07 2.0583115e-06 1.3007584e-06 -2.0244156e-06 -0.006546826 0 5791900 -0.0065468282 -0.0065468282 4.3761272e-07 2.0243001e-06 1.2793198e-06 -1.9907817e-06 -0.0065468282 0 5792000 -0.0065468304 -0.0065468304 4.3051243e-07 1.9911467e-06 1.2584202e-06 -1.9580296e-06 -0.0065468304 0 5792100 -0.0065468326 -0.0065468326 4.2357955e-07 1.9588249e-06 1.2380428e-06 -1.9261291e-06 -0.0065468326 0 5792200 -0.0065468347 -0.0065468347 4.1680983e-07 1.9273088e-06 1.2181719e-06 -1.8950512e-06 -0.0065468347 0 5792300 -0.0065468368 -0.0065468368 4.1019905e-07 1.8965737e-06 1.1987917e-06 -1.8647683e-06 -0.0065468368 0 5792400 -0.0065468389 -0.0065468389 4.0374316e-07 1.8665956e-06 1.1798875e-06 -1.8352536e-06 -0.0065468389 0 5792500 -0.0065468409 -0.0065468409 3.9743814e-07 1.8373514e-06 1.1614447e-06 -1.8064816e-06 -0.0065468409 0 5792600 -0.0065468429 -0.0065468429 3.9128009e-07 1.8088187e-06 1.1434493e-06 -1.7784278e-06 -0.0065468429 0 5792700 -0.0065468449 -0.0065468449 3.8526518e-07 1.780976e-06 1.1258881e-06 -1.7510686e-06 -0.0065468449 0 5792800 -0.0065468469 -0.0065468469 3.7938969e-07 1.7538026e-06 1.1087478e-06 -1.7243813e-06 -0.0065468469 0 5792900 -0.0065468488 -0.0065468488 3.7364997e-07 1.7272783e-06 1.092016e-06 -1.6983443e-06 -0.0065468488 0 5793000 -0.0065468507 -0.0065468507 3.6804246e-07 1.7013836e-06 1.0756804e-06 -1.6729366e-06 -0.0065468507 0 5793100 -0.0065468526 -0.0065468526 3.6256372e-07 1.6760999e-06 1.0597294e-06 -1.6481381e-06 -0.0065468526 0 5793200 -0.0065468545 -0.0065468545 3.5721035e-07 1.651409e-06 1.0441516e-06 -1.6239296e-06 -0.0065468545 0 5793300 -0.0065468563 -0.0065468563 3.5197904e-07 1.6272935e-06 1.0289361e-06 -1.6002924e-06 -0.0065468563 0 5793400 -0.0065468581 -0.0065468581 3.4686659e-07 1.6037363e-06 1.0140722e-06 -1.5772087e-06 -0.0065468581 0 5793405 -0.0065468582 -0.0065468582 3.4661403e-07 1.6025728e-06 1.013338e-06 -1.5760687e-06 -0.0065468582 0 Loop time of 43.5558 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654608834835 -0.00654685820265 -0.00654685822064 Force two-norm initial, final = 4.79757e-05 4.24148e-06 Force max component initial, final = 4.32493e-05 1.0848e-06 Final line search alpha, max atom move = 1 1.0848e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99064 | 0.99064 | 0.99064 | 0.0 | 2.27 Output | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.10 Modify | 0.031228 | 0.031228 | 0.031228 | 0.0 | 0.07 Other | | 3.399 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5793405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5793405 -0.0065438863 -0.0065438863 0.0041632845 -0.002282398 0.0014748791 0.013297372 -0.0065438863 0 5793500 -0.0065439035 -0.0065439035 1.5752166e-06 -5.0336602e-07 8.5412082e-06 -3.3121924e-06 -0.0065439035 0 5793600 -0.0065439132 -0.0065439132 1.5270193e-06 8.663121e-06 4.473565e-06 -8.5556281e-06 -0.0065439132 0 5793700 -0.0065439224 -0.0065439224 1.5024759e-06 8.4379216e-06 4.3337744e-06 -8.2642682e-06 -0.0065439224 0 5793800 -0.0065439313 -0.0065439313 1.4775464e-06 8.2020014e-06 4.215395e-06 -7.984757e-06 -0.0065439313 0 5793900 -0.0065439398 -0.0065439398 1.4523248e-06 7.9743215e-06 4.101034e-06 -7.7183811e-06 -0.0065439398 0 5794000 -0.0065439479 -0.0065439479 1.4269015e-06 7.7546052e-06 3.9904974e-06 -7.4643982e-06 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-1.2190986e-06 -0.0065442344 0 5803300 -0.0065442358 -0.0065442358 2.6727275e-07 1.3207819e-06 6.8621313e-07 -1.2051768e-06 -0.0065442358 0 5803400 -0.0065442372 -0.0065442372 2.6390434e-07 1.3051576e-06 6.7808721e-07 -1.1915318e-06 -0.0065442372 0 5803405 -0.0065442373 -0.0065442373 2.6373786e-07 1.3043849e-06 6.7768535e-07 -1.1908566e-06 -0.0065442373 0 Loop time of 43.3622 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654388630034 -0.00654423729996 -0.00654423731426 Force two-norm initial, final = 3.73274e-05 3.78166e-06 Force max component initial, final = 3.51689e-05 9.0527e-07 Final line search alpha, max atom move = 1 9.0527e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.389 | 39.389 | 39.389 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98274 | 0.98274 | 0.98274 | 0.0 | 2.27 Output | 0.0034206 | 0.0034206 | 0.0034206 | 0.0 | 0.01 Modify | 0.031149 | 0.031149 | 0.031149 | 0.0 | 0.07 Other | | 2.955 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5803405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5803405 -0.0065421321 -0.0065421321 0.0029749018 -0.0023812975 0.00095706207 0.010348941 -0.0065421321 0 5803500 -0.0065421429 -0.0065421429 1.4603778e-06 -7.7100047e-07 7.0301253e-06 -1.8779914e-06 -0.0065421429 0 5803600 -0.0065421489 -0.0065421489 1.4135787e-06 7.1280377e-06 3.2202455e-06 -6.1075471e-06 -0.0065421489 0 5803700 -0.0065421547 -0.0065421547 1.3848605e-06 6.9514113e-06 3.1197129e-06 -5.9165427e-06 -0.0065421547 0 5803800 -0.0065421602 -0.0065421602 1.3564255e-06 6.7644017e-06 3.0374275e-06 -5.7325526e-06 -0.0065421602 0 5803900 -0.0065421656 -0.0065421656 1.3283077e-06 6.5837364e-06 2.9578782e-06 -5.5566915e-06 -0.0065421656 0 5804000 -0.0065421708 -0.0065421708 1.3005389e-06 6.4092164e-06 2.8809252e-06 -5.388525e-06 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7.0734678e-07 3.2823456e-06 1.4849105e-06 -2.6452158e-06 -0.0065422688 0 5806900 -0.0065422713 -0.0065422713 6.9259141e-07 3.2141854e-06 1.4541486e-06 -2.5905597e-06 -0.0065422713 0 5807000 -0.0065422738 -0.0065422738 6.7821399e-07 3.1480544e-06 1.4242911e-06 -2.5377035e-06 -0.0065422738 0 5807100 -0.0065422762 -0.0065422762 6.6420609e-07 3.0838828e-06 1.3953076e-06 -2.4865721e-06 -0.0065422762 0 5807200 -0.0065422785 -0.0065422785 6.5055924e-07 3.0216032e-06 1.3671689e-06 -2.4370944e-06 -0.0065422785 0 5807300 -0.0065422809 -0.0065422809 6.3726506e-07 2.9611508e-06 1.3398468e-06 -2.3892024e-06 -0.0065422809 0 5807400 -0.0065422831 -0.0065422831 6.2431521e-07 2.9024634e-06 1.313314e-06 -2.3428317e-06 -0.0065422831 0 5807500 -0.0065422854 -0.0065422854 6.1170137e-07 2.8454808e-06 1.2875442e-06 -2.2979208e-06 -0.0065422854 0 5807600 -0.0065422876 -0.0065422876 5.9941536e-07 2.7901452e-06 1.2625121e-06 -2.2544112e-06 -0.0065422876 0 5807700 -0.0065422898 -0.0065422898 5.8744906e-07 2.7364009e-06 1.2381934e-06 -2.2122472e-06 -0.0065422898 0 5807800 -0.0065422919 -0.0065422919 5.7579446e-07 2.6841944e-06 1.2145645e-06 -2.1713755e-06 -0.0065422919 0 5807900 -0.006542294 -0.006542294 5.6444365e-07 2.633474e-06 1.1916027e-06 -2.1317457e-06 -0.006542294 0 5808000 -0.0065422961 -0.0065422961 5.5338885e-07 2.5841899e-06 1.169286e-06 -2.0933093e-06 -0.0065422961 0 5808100 -0.0065422982 -0.0065422982 5.4262239e-07 2.5362943e-06 1.1475933e-06 -2.0560204e-06 -0.0065422982 0 5808200 -0.0065423002 -0.0065423002 5.3213678e-07 2.4897409e-06 1.1265043e-06 -2.0198349e-06 -0.0065423002 0 5808300 -0.0065423022 -0.0065423022 5.2192461e-07 2.4444853e-06 1.1059992e-06 -1.9847108e-06 -0.0065423022 0 5808400 -0.0065423042 -0.0065423042 5.1197862e-07 2.4004847e-06 1.0860592e-06 -1.950608e-06 -0.0065423042 0 5808500 -0.0065423062 -0.0065423062 5.0229172e-07 2.3576977e-06 1.0666658e-06 -1.9174883e-06 -0.0065423062 0 5808600 -0.0065423081 -0.0065423081 4.9285695e-07 2.3160845e-06 1.0478015e-06 -1.8853151e-06 -0.0065423081 0 5808700 -0.00654231 -0.00654231 4.8366749e-07 2.2756067e-06 1.0294491e-06 -1.8540533e-06 -0.00654231 0 5808800 -0.0065423119 -0.0065423119 4.7471668e-07 2.2362273e-06 1.0115923e-06 -1.8236695e-06 -0.0065423119 0 5808900 -0.0065423137 -0.0065423137 4.6599799e-07 2.1979107e-06 9.9421507e-07 -1.7941318e-06 -0.0065423137 0 5809000 -0.0065423156 -0.0065423156 4.5750508e-07 2.1606224e-06 9.7730223e-07 -1.7654094e-06 -0.0065423156 0 5809100 -0.0065423174 -0.0065423174 4.4923171e-07 2.1243293e-06 9.6083893e-07 -1.7374731e-06 -0.0065423174 0 5809200 -0.0065423192 -0.0065423192 4.4117182e-07 2.0889994e-06 9.4481089e-07 -1.7102949e-06 -0.0065423192 0 5809300 -0.0065423209 -0.0065423209 4.3331948e-07 2.0546019e-06 9.2920434e-07 -1.6838478e-06 -0.0065423209 0 5809400 -0.0065423227 -0.0065423227 4.2566894e-07 2.021107e-06 9.1400599e-07 -1.6581061e-06 -0.0065423227 0 5809500 -0.0065423244 -0.0065423244 4.1821453e-07 1.9884859e-06 8.9920297e-07 -1.6330453e-06 -0.0065423244 0 5809600 -0.0065423261 -0.0065423261 4.109508e-07 1.956711e-06 8.847829e-07 -1.6086415e-06 -0.0065423261 0 5809700 -0.0065423278 -0.0065423278 4.0387239e-07 1.9257556e-06 8.7073382e-07 -1.5848722e-06 -0.0065423278 0 5809800 -0.0065423295 -0.0065423295 3.9697408e-07 1.8955938e-06 8.5704413e-07 -1.5617157e-06 -0.0065423295 0 5809900 -0.0065423312 -0.0065423312 3.9025083e-07 1.8662008e-06 8.4370269e-07 -1.5391511e-06 -0.0065423312 0 5810000 -0.0065423328 -0.0065423328 3.8369769e-07 1.8375526e-06 8.3069872e-07 -1.5171583e-06 -0.0065423328 0 5810100 -0.0065423344 -0.0065423344 3.7730987e-07 1.809626e-06 8.1802179e-07 -1.4957182e-06 -0.0065423344 0 5810200 -0.006542336 -0.006542336 3.7108269e-07 1.7823986e-06 8.0566186e-07 -1.4748124e-06 -0.006542336 0 5810300 -0.0065423376 -0.0065423376 3.6501161e-07 1.7558487e-06 7.9360918e-07 -1.4544231e-06 -0.0065423376 0 5810400 -0.0065423392 -0.0065423392 3.5909222e-07 1.7299556e-06 7.8185439e-07 -1.4345333e-06 -0.0065423392 0 5810500 -0.0065423408 -0.0065423408 3.5332022e-07 1.7046991e-06 7.703884e-07 -1.4151268e-06 -0.0065423408 0 5810600 -0.0065423423 -0.0065423423 3.4769145e-07 1.6800596e-06 7.5920246e-07 -1.3961878e-06 -0.0065423423 0 5810700 -0.0065423438 -0.0065423438 3.4220183e-07 1.6560185e-06 7.4828808e-07 -1.3777011e-06 -0.0065423438 0 5810800 -0.0065423453 -0.0065423453 3.3684744e-07 1.6325576e-06 7.376371e-07 -1.3596524e-06 -0.0065423453 0 5810900 -0.0065423468 -0.0065423468 3.3162444e-07 1.6096594e-06 7.272416e-07 -1.3420277e-06 -0.0065423468 0 5811000 -0.0065423483 -0.0065423483 3.2652912e-07 1.5873069e-06 7.1709394e-07 -1.3248135e-06 -0.0065423483 0 5811100 -0.0065423498 -0.0065423498 3.2155785e-07 1.5654837e-06 7.0718672e-07 -1.3079969e-06 -0.0065423498 0 5811200 -0.0065423513 -0.0065423513 3.1670715e-07 1.5441741e-06 6.9751281e-07 -1.2915654e-06 -0.0065423513 0 5811300 -0.0065423527 -0.0065423527 3.1197359e-07 1.5233627e-06 6.8806529e-07 -1.2755072e-06 -0.0065423527 0 5811400 -0.0065423541 -0.0065423541 3.0735386e-07 1.5030348e-06 6.7883748e-07 -1.2598107e-06 -0.0065423541 0 5811500 -0.0065423556 -0.0065423556 3.0284476e-07 1.4831762e-06 6.6982294e-07 -1.2444648e-06 -0.0065423556 0 5811600 -0.006542357 -0.006542357 2.9844318e-07 1.4637729e-06 6.6101544e-07 -1.2294588e-06 -0.006542357 0 5811700 -0.0065423584 -0.0065423584 2.9414607e-07 1.4448118e-06 6.5240891e-07 -1.2147825e-06 -0.0065423584 0 5811800 -0.0065423597 -0.0065423597 2.899505e-07 1.4262798e-06 6.4399752e-07 -1.2004259e-06 -0.0065423597 0 5811900 -0.0065423611 -0.0065423611 2.8585362e-07 1.4081646e-06 6.3577563e-07 -1.1863794e-06 -0.0065423611 0 5812000 -0.0065423625 -0.0065423625 2.8185267e-07 1.390454e-06 6.2773778e-07 -1.1726338e-06 -0.0065423625 0 5812100 -0.0065423638 -0.0065423638 2.7794496e-07 1.3731365e-06 6.1987868e-07 -1.1591803e-06 -0.0065423638 0 5812200 -0.0065423652 -0.0065423652 2.7412788e-07 1.3562006e-06 6.1219322e-07 -1.1460102e-06 -0.0065423652 0 5812300 -0.0065423665 -0.0065423665 2.703989e-07 1.3396356e-06 6.0467644e-07 -1.1331154e-06 -0.0065423665 0 5812400 -0.0065423678 -0.0065423678 2.6675557e-07 1.3234309e-06 5.9732357e-07 -1.1204877e-06 -0.0065423678 0 5812500 -0.0065423691 -0.0065423691 2.6319551e-07 1.3075762e-06 5.9012998e-07 -1.1081196e-06 -0.0065423691 0 5812600 -0.0065423704 -0.0065423704 2.5971641e-07 1.2920617e-06 5.8309117e-07 -1.0960036e-06 -0.0065423704 0 5812700 -0.0065423717 -0.0065423717 2.5631602e-07 1.2768777e-06 5.7620281e-07 -1.0841325e-06 -0.0065423717 0 5812800 -0.0065423729 -0.0065423729 2.5299216e-07 1.2620152e-06 5.694607e-07 -1.0724994e-06 -0.0065423729 0 5812900 -0.0065423742 -0.0065423742 2.4974275e-07 1.2474651e-06 5.6286077e-07 -1.0610976e-06 -0.0065423742 0 5813000 -0.0065423754 -0.0065423754 2.4656571e-07 1.2332187e-06 5.5639908e-07 -1.0499207e-06 -0.0065423754 0 5813100 -0.0065423767 -0.0065423767 2.4345906e-07 1.2192677e-06 5.5007184e-07 -1.0389623e-06 -0.0065423767 0 5813200 -0.0065423779 -0.0065423779 2.4042088e-07 1.2056039e-06 5.4387533e-07 -1.0282166e-06 -0.0065423779 0 5813300 -0.0065423791 -0.0065423791 2.3744931e-07 1.1922195e-06 5.37806e-07 -1.0176775e-06 -0.0065423791 0 5813400 -0.0065423804 -0.0065423804 2.3454251e-07 1.1791068e-06 5.3186037e-07 -1.0073397e-06 -0.0065423804 0 5813405 -0.0065423804 -0.0065423804 2.3439883e-07 1.1784582e-06 5.3156627e-07 -1.0068279e-06 -0.0065423804 0 Loop time of 43.481 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654213211146 -0.00654238039858 -0.00654238041065 Force two-norm initial, final = 2.93347e-05 3.47368e-06 Force max component initial, final = 2.73792e-05 7.79298e-07 Final line search alpha, max atom move = 1 7.79298e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0502 | 1.0502 | 1.0502 | 0.0 | 2.42 Output | 0.0033894 | 0.0033894 | 0.0033894 | 0.0 | 0.01 Modify | 0.031077 | 0.031077 | 0.031077 | 0.0 | 0.07 Other | | 3.049 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5813405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5813405 -0.0065407151 -0.0065407151 0.0023933995 -0.0011903464 0.00039673244 0.0079738125 -0.0065407151 0 5813500 -0.0065407216 -0.0065407216 1.2314505e-06 1.3296953e-06 3.417336e-06 -1.0526799e-06 -0.0065407216 0 5813600 -0.0065407253 -0.0065407253 1.1912906e-06 5.5508512e-06 2.3171259e-06 -4.2941053e-06 -0.0065407253 0 5813700 -0.006540729 -0.006540729 1.164932e-06 5.4158325e-06 2.2519982e-06 -4.1730347e-06 -0.006540729 0 5813800 -0.0065407325 -0.0065407325 1.1390899e-06 5.2775391e-06 2.1954938e-06 -4.0557631e-06 -0.0065407325 0 5813900 -0.006540736 -0.006540736 1.1137676e-06 5.1437911e-06 2.1408084e-06 -3.9432966e-06 -0.006540736 0 5814000 -0.0065407393 -0.0065407393 1.0889683e-06 5.0144408e-06 2.0878599e-06 -3.8353958e-06 -0.0065407393 0 5814100 -0.0065407426 -0.0065407426 1.0646934e-06 4.8893268e-06 2.0365882e-06 -3.7318348e-06 -0.0065407426 0 5814200 -0.0065407457 -0.0065407457 1.040943e-06 4.768294e-06 1.9869358e-06 -3.6324007e-06 -0.0065407457 0 5814300 -0.0065407488 -0.0065407488 1.0177159e-06 4.6511933e-06 1.938847e-06 -3.5368925e-06 -0.0065407488 0 5814400 -0.0065407517 -0.0065407517 9.9500974e-07 4.5378817e-06 1.892268e-06 -3.4451205e-06 -0.0065407517 0 5814500 -0.0065407547 -0.0065407547 9.7282105e-07 4.4282217e-06 1.8471472e-06 -3.3569057e-06 -0.0065407547 0 5814600 -0.0065407575 -0.0065407575 9.511456e-07 4.3220813e-06 1.8034345e-06 -3.272079e-06 -0.0065407575 0 5814700 -0.0065407602 -0.0065407602 9.2997828e-07 4.2193336e-06 1.7610818e-06 -3.1904805e-06 -0.0065407602 0 5814800 -0.0065407629 -0.0065407629 9.0931332e-07 4.1198566e-06 1.7200425e-06 -3.1119591e-06 -0.0065407629 0 5814900 -0.0065407656 -0.0065407656 8.8914433e-07 4.0235332e-06 1.6802718e-06 -3.036372e-06 -0.0065407656 0 5815000 -0.0065407682 -0.0065407682 8.694644e-07 3.9302506e-06 1.6417266e-06 -2.963584e-06 -0.0065407682 0 5815100 -0.0065407707 -0.0065407707 8.5026617e-07 3.8399006e-06 1.604365e-06 -2.8934671e-06 -0.0065407707 0 5815200 -0.0065407731 -0.0065407731 8.315419e-07 3.752379e-06 1.5681468e-06 -2.8259002e-06 -0.0065407731 0 5815300 -0.0065407756 -0.0065407756 8.1328352e-07 3.6675858e-06 1.5330333e-06 -2.7607685e-06 -0.0065407756 0 5815400 -0.0065407779 -0.0065407779 7.9548269e-07 3.5854245e-06 1.4989869e-06 -2.6979633e-06 -0.0065407779 0 5815500 -0.0065407802 -0.0065407802 7.7813087e-07 3.5058025e-06 1.4659716e-06 -2.6373816e-06 -0.0065407802 0 5815600 -0.0065407825 -0.0065407825 7.6121931e-07 3.4286309e-06 1.4339526e-06 -2.5789255e-06 -0.0065407825 0 5815700 -0.0065407847 -0.0065407847 7.4473916e-07 3.3538237e-06 1.4028962e-06 -2.5225025e-06 -0.0065407847 0 5815800 -0.0065407869 -0.0065407869 7.2868147e-07 3.2812987e-06 1.3727701e-06 -2.4680244e-06 -0.0065407869 0 5815900 -0.0065407891 -0.0065407891 7.1303721e-07 3.2109763e-06 1.343543e-06 -2.4154077e-06 -0.0065407891 0 5816000 -0.0065407912 -0.0065407912 6.9779733e-07 3.1427803e-06 1.3151846e-06 -2.364573e-06 -0.0065407912 0 5816100 -0.0065407933 -0.0065407933 6.8295275e-07 3.0766372e-06 1.2876661e-06 -2.315445e-06 -0.0065407933 0 5816200 -0.0065407953 -0.0065407953 6.6849445e-07 3.0124762e-06 1.2609592e-06 -2.267952e-06 -0.0065407953 0 5816300 -0.0065407973 -0.0065407973 6.5441339e-07 2.9502291e-06 1.2350369e-06 -2.2220259e-06 -0.0065407973 0 5816400 -0.0065407993 -0.0065407993 6.4070064e-07 2.8898306e-06 1.2098732e-06 -2.1776018e-06 -0.0065407993 0 5816500 -0.0065408012 -0.0065408012 6.273473e-07 2.8312173e-06 1.1854427e-06 -2.1346181e-06 -0.0065408012 0 5816600 -0.0065408032 -0.0065408032 6.1434457e-07 2.7743285e-06 1.1617213e-06 -2.093016e-06 -0.0065408032 0 5816700 -0.006540805 -0.006540805 6.0168375e-07 2.7191057e-06 1.1386854e-06 -2.0527398e-06 -0.006540805 0 5816800 -0.0065408069 -0.0065408069 5.8935626e-07 2.6654924e-06 1.1163124e-06 -2.0137361e-06 -0.0065408069 0 5816900 -0.0065408087 -0.0065408087 5.7735363e-07 2.6134345e-06 1.0945805e-06 -1.9759541e-06 -0.0065408087 0 5817000 -0.0065408105 -0.0065408105 5.656675e-07 2.5628795e-06 1.0734687e-06 -1.9393457e-06 -0.0065408105 0 5817100 -0.0065408123 -0.0065408123 5.5428968e-07 2.513777e-06 1.0529566e-06 -1.9038645e-06 -0.0065408123 0 5817200 -0.0065408141 -0.0065408141 5.4321209e-07 2.4660785e-06 1.0330245e-06 -1.8694667e-06 -0.0065408141 0 5817300 -0.0065408158 -0.0065408158 5.3242684e-07 2.4197372e-06 1.0136536e-06 -1.8361103e-06 -0.0065408158 0 5817400 -0.0065408175 -0.0065408175 5.2192611e-07 2.3747079e-06 9.9482563e-07 -1.8037552e-06 -0.0065408175 0 5817500 -0.0065408192 -0.0065408192 5.1170233e-07 2.3309473e-06 9.7652291e-07 -1.7723632e-06 -0.0065408192 0 5817600 -0.0065408209 -0.0065408209 5.0174801e-07 2.2884133e-06 9.5872842e-07 -1.7418977e-06 -0.0065408209 0 5817700 -0.0065408226 -0.0065408226 4.9205587e-07 2.2470657e-06 9.4142578e-07 -1.7123239e-06 -0.0065408226 0 5817800 -0.0065408242 -0.0065408242 4.8261874e-07 2.2068655e-06 9.2459909e-07 -1.6836084e-06 -0.0065408242 0 5817900 -0.0065408258 -0.0065408258 4.7342965e-07 2.1677751e-06 9.0823308e-07 -1.6557192e-06 -0.0065408258 0 5818000 -0.0065408274 -0.0065408274 4.6448178e-07 2.1297583e-06 8.9231297e-07 -1.628626e-06 -0.0065408274 0 5818100 -0.006540829 -0.006540829 4.5576844e-07 2.0927803e-06 8.7682448e-07 -1.6022995e-06 -0.006540829 0 5818200 -0.0065408305 -0.0065408305 4.4728315e-07 2.0568074e-06 8.6175386e-07 -1.5767118e-06 -0.0065408305 0 5818300 -0.0065408321 -0.0065408321 4.3901955e-07 2.0218071e-06 8.4708783e-07 -1.5518362e-06 -0.0065408321 0 5818400 -0.0065408336 -0.0065408336 4.3097144e-07 1.987748e-06 8.3281351e-07 -1.5276472e-06 -0.0065408336 0 5818500 -0.0065408351 -0.0065408351 4.231328e-07 1.9546e-06 8.1891856e-07 -1.5041202e-06 -0.0065408351 0 5818600 -0.0065408366 -0.0065408366 4.1549774e-07 1.922334e-06 8.0539097e-07 -1.4812317e-06 -0.0065408366 0 5818700 -0.0065408381 -0.0065408381 4.0806051e-07 1.8909217e-06 7.922192e-07 -1.4589594e-06 -0.0065408381 0 5818800 -0.0065408396 -0.0065408396 4.0081556e-07 1.8603361e-06 7.7939208e-07 -1.4372815e-06 -0.0065408396 0 5818900 -0.006540841 -0.006540841 3.9375744e-07 1.830551e-06 7.6689884e-07 -1.4161775e-06 -0.006540841 0 5819000 -0.0065408424 -0.0065408424 3.8688086e-07 1.801541e-06 7.5472906e-07 -1.3956275e-06 -0.0065408424 0 5819100 -0.0065408439 -0.0065408439 3.8018068e-07 1.7732819e-06 7.4287268e-07 -1.3756125e-06 -0.0065408439 0 5819200 -0.0065408453 -0.0065408453 3.7365187e-07 1.74575e-06 7.3131997e-07 -1.3561143e-06 -0.0065408453 0 5819300 -0.0065408467 -0.0065408467 3.6728959e-07 1.7189226e-06 7.2006156e-07 -1.3371154e-06 -0.0065408467 0 5819400 -0.006540848 -0.006540848 3.6108908e-07 1.6927777e-06 7.0908837e-07 -1.3185989e-06 -0.006540848 0 5819500 -0.0065408494 -0.0065408494 3.5504575e-07 1.6672943e-06 6.9839165e-07 -1.3005487e-06 -0.0065408494 0 5819600 -0.0065408508 -0.0065408508 3.4915513e-07 1.6424517e-06 6.8796292e-07 -1.2829493e-06 -0.0065408508 0 5819700 -0.0065408521 -0.0065408521 3.4341285e-07 1.6182303e-06 6.77794e-07 -1.2657858e-06 -0.0065408521 0 5819800 -0.0065408534 -0.0065408534 3.3781469e-07 1.594611e-06 6.6787699e-07 -1.2490439e-06 -0.0065408534 0 5819900 -0.0065408548 -0.0065408548 3.3235656e-07 1.5715752e-06 6.5820423e-07 -1.2327098e-06 -0.0065408548 0 5820000 -0.0065408561 -0.0065408561 3.2703445e-07 1.5491053e-06 6.4876835e-07 -1.2167703e-06 -0.0065408561 0 5820100 -0.0065408574 -0.0065408574 3.2184449e-07 1.527184e-06 6.3956219e-07 -1.2012127e-06 -0.0065408574 0 5820200 -0.0065408587 -0.0065408587 3.1678294e-07 1.5057947e-06 6.3057888e-07 -1.1860247e-06 -0.0065408587 0 5820300 -0.0065408599 -0.0065408599 3.1184612e-07 1.4849213e-06 6.2181173e-07 -1.1711946e-06 -0.0065408599 0 5820400 -0.0065408612 -0.0065408612 3.0703048e-07 1.4645483e-06 6.1325427e-07 -1.1567111e-06 -0.0065408612 0 5820500 -0.0065408625 -0.0065408625 3.0233259e-07 1.4446607e-06 6.049003e-07 -1.1425632e-06 -0.0065408625 0 5820600 -0.0065408637 -0.0065408637 2.9774912e-07 1.425244e-06 5.9674377e-07 -1.1287404e-06 -0.0065408637 0 5820700 -0.0065408649 -0.0065408649 2.9327679e-07 1.4062842e-06 5.8877883e-07 -1.1152327e-06 -0.0065408649 0 5820800 -0.0065408662 -0.0065408662 2.8891247e-07 1.3877678e-06 5.8099987e-07 -1.1020303e-06 -0.0065408662 0 5820900 -0.0065408674 -0.0065408674 2.846531e-07 1.3696816e-06 5.7340143e-07 -1.0891238e-06 -0.0065408674 0 5821000 -0.0065408686 -0.0065408686 2.8049572e-07 1.3520131e-06 5.6597822e-07 -1.0765042e-06 -0.0065408686 0 5821100 -0.0065408698 -0.0065408698 2.7643744e-07 1.3347499e-06 5.5872514e-07 -1.0641627e-06 -0.0065408698 0 5821200 -0.006540871 -0.006540871 2.7247547e-07 1.3178803e-06 5.5163725e-07 -1.0520911e-06 -0.006540871 0 5821300 -0.0065408722 -0.0065408722 2.686071e-07 1.3013927e-06 5.447098e-07 -1.0402812e-06 -0.0065408722 0 5821400 -0.0065408733 -0.0065408733 2.648297e-07 1.2852761e-06 5.3793813e-07 -1.0287252e-06 -0.0065408733 0 5821500 -0.0065408745 -0.0065408745 2.611407e-07 1.2695199e-06 5.3131778e-07 -1.0174155e-06 -0.0065408745 0 5821600 -0.0065408756 -0.0065408756 2.5753766e-07 1.2541136e-06 5.2484444e-07 -1.006345e-06 -0.0065408756 0 5821700 -0.0065408768 -0.0065408768 2.5401814e-07 1.2390472e-06 5.1851391e-07 -9.9550665e-07 -0.0065408768 0 5821800 -0.0065408779 -0.0065408779 2.5057984e-07 1.224311e-06 5.1232214e-07 -9.8489363e-07 -0.0065408779 0 5821900 -0.0065408791 -0.0065408791 2.4722048e-07 1.2098957e-06 5.062652e-07 -9.7449945e-07 -0.0065408791 0 5822000 -0.0065408802 -0.0065408802 2.4393787e-07 1.1957921e-06 5.0033929e-07 -9.6431782e-07 -0.0065408802 0 5822100 -0.0065408813 -0.0065408813 2.4072988e-07 1.1819915e-06 4.9454076e-07 -9.5434266e-07 -0.0065408813 0 5822200 -0.0065408824 -0.0065408824 2.3759444e-07 1.1684854e-06 4.8886601e-07 -9.445681e-07 -0.0065408824 0 5822300 -0.0065408835 -0.0065408835 2.3452956e-07 1.1552655e-06 4.8331162e-07 -9.3498849e-07 -0.0065408835 0 5822400 -0.0065408846 -0.0065408846 2.3153328e-07 1.1423239e-06 4.7787425e-07 -9.2559833e-07 -0.0065408846 0 5822500 -0.0065408857 -0.0065408857 2.2860374e-07 1.1296529e-06 4.7255068e-07 -9.1639233e-07 -0.0065408857 0 5822600 -0.0065408867 -0.0065408867 2.2573909e-07 1.1172449e-06 4.6733775e-07 -9.0736539e-07 -0.0065408867 0 5822700 -0.0065408878 -0.0065408878 2.2293757e-07 1.1050928e-06 4.6223246e-07 -8.9851257e-07 -0.0065408878 0 5822800 -0.0065408889 -0.0065408889 2.2019744e-07 1.0931895e-06 4.5723185e-07 -8.8982907e-07 -0.0065408889 0 5822900 -0.0065408899 -0.0065408899 2.1751705e-07 1.0815283e-06 4.523331e-07 -8.8131031e-07 -0.0065408899 0 5823000 -0.006540891 -0.006540891 2.1489476e-07 1.0701026e-06 4.4753343e-07 -8.729518e-07 -0.006540891 0 5823100 -0.006540892 -0.006540892 2.1232901e-07 1.0589061e-06 4.4283018e-07 -8.6474921e-07 -0.006540892 0 5823200 -0.006540893 -0.006540893 2.0981827e-07 1.0479324e-06 4.3822076e-07 -8.566984e-07 -0.006540893 0 5823300 -0.006540894 -0.006540894 2.0736106e-07 1.0371758e-06 4.3370268e-07 -8.4879529e-07 -0.006540894 0 5823400 -0.0065408951 -0.0065408951 2.0495595e-07 1.0266304e-06 4.2927349e-07 -8.41036e-07 -0.0065408951 0 5823405 -0.0065408951 -0.0065408951 2.0483705e-07 1.0261085e-06 4.2905433e-07 -8.4065173e-07 -0.0065408951 0 Loop time of 43.6067 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654071514163 -0.00654089510508 -0.00654089511523 Force two-norm initial, final = 2.22823e-05 3.1845e-06 Force max component initial, final = 2.11003e-05 6.72e-07 Final line search alpha, max atom move = 1 6.72e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.538 | 39.538 | 39.538 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1165 | 1.1165 | 1.1165 | 0.0 | 2.56 Output | 0.040171 | 0.040171 | 0.040171 | 0.0 | 0.09 Modify | 0.06397 | 0.06397 | 0.06397 | 0.0 | 0.15 Other | | 2.848 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5823405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5823405 -0.0065397621 -0.0065397621 0.0016492202 -0.00082309252 0.00074097689 0.0050297762 -0.0065397621 0 5823500 -0.0065397652 -0.0065397652 8.7917073e-07 4.8002496e-08 3.2661882e-06 -6.7667853e-07 -0.0065397652 0 5823600 -0.0065397673 -0.0065397673 8.5202669e-07 3.7127244e-06 1.4771501e-06 -2.6337945e-06 -0.0065397673 0 5823700 -0.0065397694 -0.0065397694 8.3273658e-07 3.6328185e-06 1.435485e-06 -2.5700938e-06 -0.0065397694 0 5823800 -0.0065397714 -0.0065397714 8.1392724e-07 3.5477561e-06 1.4021161e-06 -2.5080905e-06 -0.0065397714 0 5823900 -0.0065397734 -0.0065397734 7.9559122e-07 3.465352e-06 1.3697943e-06 -2.4483726e-06 -0.0065397734 0 5824000 -0.0065397753 -0.0065397753 7.7771995e-07 3.3855329e-06 1.338464e-06 -2.3908371e-06 -0.0065397753 0 5824100 -0.0065397772 -0.0065397772 7.6030463e-07 3.3082081e-06 1.3080917e-06 -2.335386e-06 -0.0065397772 0 5824200 -0.0065397791 -0.0065397791 7.4333631e-07 3.2332902e-06 1.2786454e-06 -2.2819267e-06 -0.0065397791 0 5824300 -0.0065397809 -0.0065397809 7.2680591e-07 3.1606951e-06 1.250094e-06 -2.2303713e-06 -0.0065397809 0 5824400 -0.0065397827 -0.0065397827 7.1070426e-07 3.090342e-06 1.2224073e-06 -2.1806365e-06 -0.0065397827 0 5824500 -0.0065397844 -0.0065397844 6.9502212e-07 3.0221529e-06 1.1955566e-06 -2.1326431e-06 -0.0065397844 0 5824600 -0.0065397861 -0.0065397861 6.7975023e-07 2.9560528e-06 1.1695139e-06 -2.086316e-06 -0.0065397861 0 5824700 -0.0065397878 -0.0065397878 6.6487934e-07 2.8919697e-06 1.1442521e-06 -2.0415838e-06 -0.0065397878 0 5824800 -0.0065397895 -0.0065397895 6.5040019e-07 2.8298339e-06 1.1197454e-06 -1.9983787e-06 -0.0065397895 0 5824900 -0.0065397911 -0.0065397911 6.363036e-07 2.7695785e-06 1.0959685e-06 -1.9566362e-06 -0.0065397911 0 5825000 -0.0065397927 -0.0065397927 6.2258041e-07 2.7111391e-06 1.0728972e-06 -1.9162951e-06 -0.0065397927 0 5825100 -0.0065397943 -0.0065397943 6.0922157e-07 2.6544536e-06 1.0505082e-06 -1.877297e-06 -0.0065397943 0 5825200 -0.0065397959 -0.0065397959 5.962181e-07 2.5994622e-06 1.0287788e-06 -1.8395866e-06 -0.0065397959 0 5825300 -0.0065397974 -0.0065397974 5.8356114e-07 2.5461072e-06 1.0076872e-06 -1.8031111e-06 -0.0065397974 0 5825400 -0.0065397989 -0.0065397989 5.7124192e-07 2.4943333e-06 9.8721246e-07 -1.7678201e-06 -0.0065397989 0 5825500 -0.0065398004 -0.0065398004 5.5925181e-07 2.444087e-06 9.6733416e-07 -1.7336657e-06 -0.0065398004 0 5825600 -0.0065398019 -0.0065398019 5.475823e-07 2.3953166e-06 9.4803271e-07 -1.7006025e-06 -0.0065398019 0 5825700 -0.0065398033 -0.0065398033 5.3622505e-07 2.3479727e-06 9.2928921e-07 -1.6685868e-06 -0.0065398033 0 5825800 -0.0065398048 -0.0065398048 5.2517182e-07 2.3020073e-06 9.1108537e-07 -1.6375772e-06 -0.0065398048 0 5825900 -0.0065398062 -0.0065398062 5.1441457e-07 2.2573743e-06 8.9340356e-07 -1.6075342e-06 -0.0065398062 0 5826000 -0.0065398076 -0.0065398076 5.0394536e-07 2.2140293e-06 8.7622673e-07 -1.57842e-06 -0.0065398076 0 5826100 -0.006539809 -0.006539809 4.9375644e-07 2.1719295e-06 8.5953846e-07 -1.5501986e-06 -0.006539809 0 5826200 -0.0065398103 -0.0065398103 4.8384022e-07 2.1310335e-06 8.4332286e-07 -1.5228357e-06 -0.0065398103 0 5826300 -0.0065398117 -0.0065398117 4.7418926e-07 2.0913015e-06 8.2756463e-07 -1.4962984e-06 -0.0065398117 0 5826400 -0.006539813 -0.006539813 4.6479628e-07 2.0526951e-06 8.1224895e-07 -1.4705552e-06 -0.006539813 0 5826500 -0.0065398143 -0.0065398143 4.5565418e-07 2.0151773e-06 7.9736154e-07 -1.4455764e-06 -0.0065398143 0 5826600 -0.0065398156 -0.0065398156 4.4675599e-07 1.9787124e-06 7.828886e-07 -1.4213331e-06 -0.0065398156 0 5826700 -0.0065398169 -0.0065398169 4.3809495e-07 1.943266e-06 7.6881683e-07 -1.397798e-06 -0.0065398169 0 5826800 -0.0065398182 -0.0065398182 4.2966442e-07 1.9088048e-06 7.5513334e-07 -1.3749448e-06 -0.0065398182 0 5826900 -0.0065398195 -0.0065398195 4.2145795e-07 1.8752967e-06 7.4182572e-07 -1.3527486e-06 -0.0065398195 0 5827000 -0.0065398207 -0.0065398207 4.1346922e-07 1.842711e-06 7.2888197e-07 -1.3311853e-06 -0.0065398207 0 5827100 -0.006539822 -0.006539822 4.0569211e-07 1.8110176e-06 7.162905e-07 -1.3102318e-06 -0.006539822 0 5827200 -0.0065398232 -0.0065398232 3.9812063e-07 1.780188e-06 7.0404014e-07 -1.2898663e-06 -0.0065398232 0 5827300 -0.0065398244 -0.0065398244 3.9074892e-07 1.7501943e-06 6.9212005e-07 -1.2700676e-06 -0.0065398244 0 5827400 -0.0065398256 -0.0065398256 3.8357134e-07 1.7210097e-06 6.8051983e-07 -1.2508155e-06 -0.0065398256 0 5827500 -0.0065398268 -0.0065398268 3.7658233e-07 1.6926084e-06 6.6922935e-07 -1.2320908e-06 -0.0065398268 0 5827600 -0.006539828 -0.006539828 3.6977652e-07 1.6649654e-06 6.5823889e-07 -1.2138747e-06 -0.006539828 0 5827700 -0.0065398292 -0.0065398292 3.6314868e-07 1.6380566e-06 6.4753904e-07 -1.1961496e-06 -0.0065398292 0 5827800 -0.0065398303 -0.0065398303 3.5669371e-07 1.6118588e-06 6.3712071e-07 -1.1788983e-06 -0.0065398303 0 5827900 -0.0065398315 -0.0065398315 3.5040665e-07 1.5863495e-06 6.2697511e-07 -1.1621046e-06 -0.0065398315 0 5828000 -0.0065398326 -0.0065398326 3.4428269e-07 1.561507e-06 6.1709374e-07 -1.1457527e-06 -0.0065398326 0 5828100 -0.0065398337 -0.0065398337 3.3831715e-07 1.5373105e-06 6.0746842e-07 -1.1298274e-06 -0.0065398337 0 5828200 -0.0065398349 -0.0065398349 3.3250546e-07 1.5137396e-06 5.980912e-07 -1.1143144e-06 -0.0065398349 0 5828300 -0.006539836 -0.006539836 3.2684323e-07 1.490775e-06 5.8895446e-07 -1.0991997e-06 -0.006539836 0 5828400 -0.0065398371 -0.0065398371 3.2132614e-07 1.4683977e-06 5.8005076e-07 -1.08447e-06 -0.0065398371 0 5828500 -0.0065398382 -0.0065398382 3.1595001e-07 1.4465895e-06 5.7137295e-07 -1.0701125e-06 -0.0065398382 0 5828600 -0.0065398393 -0.0065398393 3.1071079e-07 1.4253329e-06 5.6291413e-07 -1.0561147e-06 -0.0065398393 0 5828700 -0.0065398403 -0.0065398403 3.0560455e-07 1.4046109e-06 5.5466762e-07 -1.0424649e-06 -0.0065398403 0 5828800 -0.0065398414 -0.0065398414 3.0062746e-07 1.384407e-06 5.4662694e-07 -1.0291516e-06 -0.0065398414 0 5828900 -0.0065398425 -0.0065398425 2.9577581e-07 1.3647055e-06 5.3878587e-07 -1.0161639e-06 -0.0065398425 0 5829000 -0.0065398435 -0.0065398435 2.9104599e-07 1.3454909e-06 5.3113835e-07 -1.0034913e-06 -0.0065398435 0 5829100 -0.0065398446 -0.0065398446 2.864345e-07 1.3267486e-06 5.2367855e-07 -9.911236e-07 -0.0065398446 0 5829200 -0.0065398456 -0.0065398456 2.8193795e-07 1.3084641e-06 5.1640083e-07 -9.7905105e-07 -0.0065398456 0 5829300 -0.0065398466 -0.0065398466 2.7755303e-07 1.2906236e-06 5.0929973e-07 -9.6726425e-07 -0.0065398466 0 5829400 -0.0065398477 -0.0065398477 2.7327655e-07 1.2732138e-06 5.0236996e-07 -9.5575415e-07 -0.0065398477 0 5829500 -0.0065398487 -0.0065398487 2.6910541e-07 1.2562219e-06 4.9560643e-07 -9.4451206e-07 -0.0065398487 0 5829600 -0.0065398497 -0.0065398497 2.6503659e-07 1.2396352e-06 4.8900421e-07 -9.3352961e-07 -0.0065398497 0 5829700 -0.0065398507 -0.0065398507 2.6106716e-07 1.2234417e-06 4.8255851e-07 -9.227987e-07 -0.0065398507 0 5829800 -0.0065398517 -0.0065398517 2.5719429e-07 1.2076297e-06 4.7626472e-07 -9.1231154e-07 -0.0065398517 0 5829900 -0.0065398527 -0.0065398527 2.5341524e-07 1.192188e-06 4.7011837e-07 -9.0206064e-07 -0.0065398527 0 5830000 -0.0065398537 -0.0065398537 2.4972732e-07 1.1771056e-06 4.6411514e-07 -8.9203881e-07 -0.0065398537 0 5830100 -0.0065398546 -0.0065398546 2.4612795e-07 1.162372e-06 4.5825085e-07 -8.8223903e-07 -0.0065398546 0 5830200 -0.0065398556 -0.0065398556 2.4261461e-07 1.147977e-06 4.5252144e-07 -8.7265459e-07 -0.0065398556 0 5830300 -0.0065398566 -0.0065398566 2.3918487e-07 1.1339106e-06 4.4692302e-07 -8.6327904e-07 -0.0065398566 0 5830400 -0.0065398575 -0.0065398575 2.3583637e-07 1.1201634e-06 4.4145179e-07 -8.5410613e-07 -0.0065398575 0 5830500 -0.0065398585 -0.0065398585 2.3256681e-07 1.1067261e-06 4.361041e-07 -8.4512981e-07 -0.0065398585 0 5830600 -0.0065398594 -0.0065398594 2.2937396e-07 1.0935898e-06 4.3087637e-07 -8.3634428e-07 -0.0065398594 0 5830700 -0.0065398603 -0.0065398603 2.2625567e-07 1.0807457e-06 4.257652e-07 -8.2774393e-07 -0.0065398603 0 5830800 -0.0065398613 -0.0065398613 2.2320985e-07 1.0681857e-06 4.2076725e-07 -8.1932335e-07 -0.0065398613 0 5830900 -0.0065398622 -0.0065398622 2.2023447e-07 1.0559014e-06 4.1587931e-07 -8.1107728e-07 -0.0065398622 0 5831000 -0.0065398631 -0.0065398631 2.1732755e-07 1.0438851e-06 4.1109825e-07 -8.0300071e-07 -0.0065398631 0 5831100 -0.006539864 -0.006539864 2.1448719e-07 1.0321293e-06 4.0642107e-07 -7.9508875e-07 -0.006539864 0 5831200 -0.006539865 -0.006539865 2.1171154e-07 1.0206264e-06 4.0184485e-07 -7.8733669e-07 -0.006539865 0 5831300 -0.0065398659 -0.0065398659 2.0899879e-07 1.0093696e-06 3.9736677e-07 -7.7973998e-07 -0.0065398659 0 5831400 -0.0065398668 -0.0065398668 2.0634721e-07 9.983518e-07 3.9298407e-07 -7.7229423e-07 -0.0065398668 0 5831500 -0.0065398676 -0.0065398676 2.0375511e-07 9.8756643e-07 3.8869411e-07 -7.6499522e-07 -0.0065398676 0 5831600 -0.0065398685 -0.0065398685 2.0122084e-07 9.7700699e-07 3.8449433e-07 -7.578388e-07 -0.0065398685 0 5831700 -0.0065398694 -0.0065398694 1.9874283e-07 9.6666726e-07 3.8038225e-07 -7.5082103e-07 -0.0065398694 0 5831800 -0.0065398703 -0.0065398703 1.9631951e-07 9.5654118e-07 3.7635544e-07 -7.4393809e-07 -0.0065398703 0 5831900 -0.0065398712 -0.0065398712 1.939494e-07 9.4662287e-07 3.7241157e-07 -7.3718624e-07 -0.0065398712 0 5832000 -0.006539872 -0.006539872 1.9163104e-07 9.3690666e-07 3.6854839e-07 -7.3056193e-07 -0.006539872 0 5832100 -0.0065398729 -0.0065398729 1.8936303e-07 9.2738706e-07 3.647637e-07 -7.2406167e-07 -0.0065398729 0 5832200 -0.0065398737 -0.0065398737 1.8714401e-07 9.1805875e-07 3.6105539e-07 -7.1768211e-07 -0.0065398737 0 5832300 -0.0065398746 -0.0065398746 1.8497264e-07 9.0891654e-07 3.5742138e-07 -7.1142002e-07 -0.0065398746 0 5832400 -0.0065398754 -0.0065398754 1.8284764e-07 8.9995545e-07 3.5385971e-07 -7.0527224e-07 -0.0065398754 0 5832500 -0.0065398763 -0.0065398763 1.8076776e-07 8.9117062e-07 3.5036842e-07 -6.9923575e-07 -0.0065398763 0 5832600 -0.0065398771 -0.0065398771 1.787318e-07 8.8255735e-07 3.4694564e-07 -6.9330758e-07 -0.0065398771 0 5832700 -0.006539878 -0.006539878 1.7673857e-07 8.7411109e-07 3.4358957e-07 -6.8748494e-07 -0.006539878 0 5832800 -0.0065398788 -0.0065398788 1.7478695e-07 8.6582745e-07 3.4029843e-07 -6.8176502e-07 -0.0065398788 0 5832900 -0.0065398796 -0.0065398796 1.7287582e-07 8.5770211e-07 3.3707053e-07 -6.7614518e-07 -0.0065398796 0 5833000 -0.0065398804 -0.0065398804 1.7100412e-07 8.4973094e-07 3.3390423e-07 -6.7062282e-07 -0.0065398804 0 5833100 -0.0065398812 -0.0065398812 1.6917079e-07 8.4190994e-07 3.3079789e-07 -6.6519545e-07 -0.0065398812 0 5833200 -0.0065398821 -0.0065398821 1.6737483e-07 8.3423517e-07 3.2774997e-07 -6.5986064e-07 -0.0065398821 0 5833300 -0.0065398829 -0.0065398829 1.6561526e-07 8.2670289e-07 3.2475896e-07 -6.5461605e-07 -0.0065398829 0 5833400 -0.0065398837 -0.0065398837 1.6389114e-07 8.1930941e-07 3.218234e-07 -6.494594e-07 -0.0065398837 0 5833405 -0.0065398837 -0.0065398837 1.6380584e-07 8.1894332e-07 3.2167805e-07 -6.4920384e-07 -0.0065398837 0 Loop time of 43.4782 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065397620581 -0.00653988369151 -0.00653988369951 Force two-norm initial, final = 1.44195e-05 2.8269e-06 Force max component initial, final = 1.33122e-05 5.59902e-07 Final line search alpha, max atom move = 1 5.59902e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.308 | 39.308 | 39.308 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1124 | 1.1124 | 1.1124 | 0.0 | 2.56 Output | 0.0034277 | 0.0034277 | 0.0034277 | 0.0 | 0.01 Modify | 0.051693 | 0.051693 | 0.051693 | 0.0 | 0.12 Other | | 3.003 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5833405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5833405 -0.0065396005 -0.0065396005 0.00041463115 -0.00028948813 0.00012581804 0.0014075635 -0.0065396005 0 5833500 -0.0065396015 -0.0065396015 3.9487036e-07 6.4721437e-07 1.0873303e-06 -5.4993358e-07 -0.0065396015 0 5833600 -0.0065396025 -0.0065396025 3.848656e-07 1.6410804e-06 6.4257283e-07 -1.1290564e-06 -0.0065396025 0 5833700 -0.0065396034 -0.0065396034 3.770354e-07 1.6125409e-06 6.2867232e-07 -1.1101071e-06 -0.0065396034 0 5833800 -0.0065396044 -0.0065396044 3.6942182e-07 1.5827742e-06 6.1701661e-07 -1.0915254e-06 -0.0065396044 0 5833900 -0.0065396053 -0.0065396053 3.6201897e-07 1.5538591e-06 6.0569946e-07 -1.0735017e-06 -0.0065396053 0 5834000 -0.0065396063 -0.0065396063 3.5482077e-07 1.525773e-06 5.9470442e-07 -1.0560151e-06 -0.0065396063 0 5834100 -0.0065396072 -0.0065396072 3.4782133e-07 1.4984885e-06 5.8402108e-07 -1.0390456e-06 -0.0065396072 0 5834200 -0.0065396081 -0.0065396081 3.4101486e-07 1.4719792e-06 5.7363933e-07 -1.022574e-06 -0.0065396081 0 5834300 -0.006539609 -0.006539609 3.3439574e-07 1.4462198e-06 5.6354941e-07 -1.006582e-06 -0.006539609 0 5834400 -0.0065396099 -0.0065396099 3.2795852e-07 1.4211857e-06 5.5374193e-07 -9.9105209e-07 -0.0065396099 0 5834500 -0.0065396108 -0.0065396108 3.2169789e-07 1.3968533e-06 5.442078e-07 -9.7596747e-07 -0.0065396108 0 5834600 -0.0065396117 -0.0065396117 3.1560864e-07 1.3731997e-06 5.3493824e-07 -9.6131202e-07 -0.0065396117 0 5834700 -0.0065396126 -0.0065396126 3.0968577e-07 1.3502029e-06 5.2592476e-07 -9.4707032e-07 -0.0065396126 0 5834800 -0.0065396135 -0.0065396135 3.0392437e-07 1.3278415e-06 5.1715917e-07 -9.3322758e-07 -0.0065396135 0 5834900 -0.0065396143 -0.0065396143 2.9831968e-07 1.3060951e-06 5.0863357e-07 -9.1976963e-07 -0.0065396143 0 5835000 -0.0065396152 -0.0065396152 2.928671e-07 1.2849438e-06 5.003403e-07 -9.0668285e-07 -0.0065396152 0 5835100 -0.006539616 -0.006539616 2.8756209e-07 1.2643686e-06 4.9227197e-07 -8.9395424e-07 -0.006539616 0 5835200 -0.0065396169 -0.0065396169 2.8240033e-07 1.2443508e-06 4.8442146e-07 -8.8157126e-07 -0.0065396169 0 5835300 -0.0065396177 -0.0065396177 2.7737757e-07 1.2248727e-06 4.7678186e-07 -8.6952189e-07 -0.0065396177 0 5835400 -0.0065396186 -0.0065396186 2.7248968e-07 1.2059171e-06 4.6934654e-07 -8.5779463e-07 -0.0065396186 0 5835500 -0.0065396194 -0.0065396194 2.6773268e-07 1.1874674e-06 4.6210904e-07 -8.4637836e-07 -0.0065396194 0 5835600 -0.0065396202 -0.0065396202 2.6310267e-07 1.1695074e-06 4.5506314e-07 -8.3526251e-07 -0.0065396202 0 5835700 -0.006539621 -0.006539621 2.585959e-07 1.1520217e-06 4.4820283e-07 -8.2443684e-07 -0.006539621 0 5835800 -0.0065396218 -0.0065396218 2.5420871e-07 1.1349953e-06 4.4152232e-07 -8.1389152e-07 -0.0065396218 0 5835900 -0.0065396226 -0.0065396226 2.4993755e-07 1.1184138e-06 4.35016e-07 -8.0361716e-07 -0.0065396226 0 5836000 -0.0065396235 -0.0065396235 2.4577898e-07 1.1022632e-06 4.2867842e-07 -7.9360466e-07 -0.0065396235 0 5836100 -0.0065396242 -0.0065396242 2.4172965e-07 1.0865299e-06 4.2250437e-07 -7.8384532e-07 -0.0065396242 0 5836200 -0.006539625 -0.006539625 2.3778634e-07 1.071201e-06 4.1648876e-07 -7.7433077e-07 -0.006539625 0 5836300 -0.0065396258 -0.0065396258 2.3394589e-07 1.0562639e-06 4.1062671e-07 -7.6505294e-07 -0.0065396258 0 5836400 -0.0065396266 -0.0065396266 2.3020527e-07 1.0417064e-06 4.0491349e-07 -7.5600407e-07 -0.0065396266 0 5836500 -0.0065396274 -0.0065396274 2.265615e-07 1.0275167e-06 3.9934451e-07 -7.4717671e-07 -0.0065396274 0 5836600 -0.0065396282 -0.0065396282 2.2301174e-07 1.0136835e-06 3.9391536e-07 -7.3856367e-07 -0.0065396282 0 5836700 -0.0065396289 -0.0065396289 2.1955319e-07 1.0001959e-06 3.8862175e-07 -7.3015807e-07 -0.0065396289 0 5836800 -0.0065396297 -0.0065396297 2.1618317e-07 9.8704315e-07 3.8345957e-07 -7.2195321e-07 -0.0065396297 0 5836900 -0.0065396305 -0.0065396305 2.1289906e-07 9.7421509e-07 3.784248e-07 -7.139427e-07 -0.0065396305 0 5837000 -0.0065396312 -0.0065396312 2.0969833e-07 9.6170178e-07 3.735136e-07 -7.0612039e-07 -0.0065396312 0 5837100 -0.006539632 -0.006539632 2.0657852e-07 9.4949368e-07 3.6872222e-07 -6.9848033e-07 -0.006539632 0 5837200 -0.0065396327 -0.0065396327 2.0353725e-07 9.3758149e-07 3.6404703e-07 -6.9101677e-07 -0.0065396327 0 5837300 -0.0065396335 -0.0065396335 2.0057221e-07 9.259563e-07 3.5948456e-07 -6.8372423e-07 -0.0065396335 0 5837400 -0.0065396342 -0.0065396342 1.9768118e-07 9.1460944e-07 3.5503144e-07 -6.7659734e-07 -0.0065396342 0 5837500 -0.0065396349 -0.0065396349 1.9486197e-07 9.0353256e-07 3.5068437e-07 -6.6963103e-07 -0.0065396349 0 5837600 -0.0065396357 -0.0065396357 1.9211249e-07 8.9271756e-07 3.4644022e-07 -6.6282031e-07 -0.0065396357 0 5837700 -0.0065396364 -0.0065396364 1.894307e-07 8.8215666e-07 3.422959e-07 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0 5838700 -0.0065396435 -0.0065396435 1.6593023e-07 7.8897468e-07 3.0573908e-07 -5.9692308e-07 -0.0065396435 0 5838800 -0.0065396441 -0.0065396441 1.6387525e-07 7.8076024e-07 3.0251758e-07 -5.9165207e-07 -0.0065396441 0 5838900 -0.0065396448 -0.0065396448 1.6186792e-07 7.7272382e-07 2.9936614e-07 -5.8648621e-07 -0.0065396448 0 5839000 -0.0065396455 -0.0065396455 1.5990685e-07 7.648603e-07 2.9628276e-07 -5.814225e-07 -0.0065396455 0 5839100 -0.0065396462 -0.0065396462 1.5799077e-07 7.5716481e-07 2.932655e-07 -5.7645802e-07 -0.0065396462 0 5839200 -0.0065396469 -0.0065396469 1.5611835e-07 7.4963255e-07 2.9031251e-07 -5.7158999e-07 -0.0065396469 0 5839300 -0.0065396475 -0.0065396475 1.542884e-07 7.4225891e-07 2.8742195e-07 -5.6681566e-07 -0.0065396475 0 5839400 -0.0065396482 -0.0065396482 1.524997e-07 7.3503944e-07 2.8459209e-07 -5.6213242e-07 -0.0065396482 0 5839500 -0.0065396489 -0.0065396489 1.5075111e-07 7.2796982e-07 2.8182123e-07 -5.5753771e-07 -0.0065396489 0 5839600 -0.0065396495 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-4.3260811e-07 -0.0065396714 0 5843300 -0.006539672 -0.006539672 1.0545686e-07 5.3868931e-07 2.0778996e-07 -4.3010871e-07 -0.006539672 0 5843400 -0.0065396725 -0.0065396725 1.0465512e-07 5.3518443e-07 2.0642332e-07 -4.2764238e-07 -0.0065396725 0 5843405 -0.0065396726 -0.0065396726 1.046154e-07 5.3501059e-07 2.0635554e-07 -4.2751992e-07 -0.0065396726 0 Loop time of 43.6573 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653960050514 -0.00653967255704 -0.00653967256261 Force two-norm initial, final = 4.94293e-06 2.3614e-06 Force max component initial, final = 3.72586e-06 4.60455e-07 Final line search alpha, max atom move = 1 4.60455e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.495 | 39.495 | 39.495 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0592 | 1.0592 | 1.0592 | 0.0 | 2.43 Output | 0.044362 | 0.044362 | 0.044362 | 0.0 | 0.10 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.24 Other | | 2.954 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5843405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5843405 -0.0065402151 -0.0065402151 -0.00079527498 2.0654847e-06 -0.0002567349 -0.0021311555 -0.0065402151 0 5843500 -0.0065402158 -0.0065402158 -1.7625305e-07 4.2745891e-07 -1.8595137e-07 -7.7026668e-07 -0.0065402158 0 5843600 -0.0065402163 -0.0065402163 -1.6638151e-07 -3.790619e-07 -1.6234649e-07 4.2263859e-08 -0.0065402163 0 5843700 -0.0065402168 -0.0065402168 -1.5977026e-07 -3.5995746e-07 -1.5304451e-07 3.3691202e-08 -0.0065402168 0 5843800 -0.0065402173 -0.0065402173 -1.5338065e-07 -3.4021355e-07 -1.4499937e-07 2.5070975e-08 -0.0065402173 0 5843900 -0.0065402178 -0.0065402178 -1.4720443e-07 -3.2111153e-07 -1.3722078e-07 1.6719026e-08 -0.0065402178 0 5844000 -0.0065402183 -0.0065402183 -1.4123396e-07 -3.0263344e-07 -1.2969686e-07 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1.5834234e-08 1.768617e-07 6.6037279e-08 -1.9539628e-07 -0.0065402454 0 5850500 -0.0065402458 -0.0065402458 1.656698e-08 1.7886608e-07 6.6869997e-08 -1.9603514e-07 -0.0065402458 0 5850600 -0.0065402461 -0.0065402461 1.7276806e-08 1.8079692e-07 6.767287e-08 -1.9663937e-07 -0.0065402461 0 5850700 -0.0065402465 -0.0065402465 1.7964404e-08 1.8265648e-07 6.8446822e-08 -1.9721009e-07 -0.0065402465 0 5850800 -0.0065402469 -0.0065402469 1.8630461e-08 1.8444694e-07 6.9192744e-08 -1.9774831e-07 -0.0065402469 0 5850900 -0.0065402472 -0.0065402472 1.9275614e-08 1.8617045e-07 6.9911492e-08 -1.982551e-07 -0.0065402472 0 5851000 -0.0065402476 -0.0065402476 1.9900517e-08 1.8782909e-07 7.0603913e-08 -1.9873145e-07 -0.0065402476 0 5851100 -0.006540248 -0.006540248 2.0505771e-08 1.8942483e-07 7.1270805e-08 -1.9917832e-07 -0.006540248 0 5851200 -0.0065402483 -0.0065402483 2.1091962e-08 1.9095961e-07 7.1912941e-08 -1.9959667e-07 -0.0065402483 0 5851300 -0.0065402487 -0.0065402487 2.1659682e-08 1.9243533e-07 7.2531099e-08 -1.9998738e-07 -0.0065402487 0 5851400 -0.006540249 -0.006540249 2.220948e-08 1.9385379e-07 7.3126004e-08 -2.0035135e-07 -0.006540249 0 5851500 -0.0065402494 -0.0065402494 2.2741893e-08 1.9521673e-07 7.3698367e-08 -2.0068941e-07 -0.0065402494 0 5851600 -0.0065402498 -0.0065402498 2.325745e-08 1.9652588e-07 7.4248883e-08 -2.0100241e-07 -0.0065402498 0 5851700 -0.0065402501 -0.0065402501 2.3756647e-08 1.9778287e-07 7.477821e-08 -2.0129114e-07 -0.0065402501 0 5851800 -0.0065402505 -0.0065402505 2.4239978e-08 1.9898933e-07 7.5286994e-08 -2.0155639e-07 -0.0065402505 0 5851900 -0.0065402508 -0.0065402508 2.4707916e-08 2.0014677e-07 7.5775867e-08 -2.0179888e-07 -0.0065402508 0 5852000 -0.0065402512 -0.0065402512 2.5160915e-08 2.012567e-07 7.6245426e-08 -2.0201938e-07 -0.0065402512 0 5852100 -0.0065402515 -0.0065402515 2.5599423e-08 2.0232058e-07 7.6696258e-08 -2.0221857e-07 -0.0065402515 0 5852200 -0.0065402519 -0.0065402519 2.6023882e-08 2.0333984e-07 7.7128953e-08 -2.0239715e-07 -0.0065402519 0 5852300 -0.0065402522 -0.0065402522 2.6434702e-08 2.0431581e-07 7.7544048e-08 -2.0255575e-07 -0.0065402522 0 5852400 -0.0065402526 -0.0065402526 2.6832277e-08 2.0524982e-07 7.7942076e-08 -2.0269506e-07 -0.0065402526 0 5852500 -0.0065402529 -0.0065402529 2.721701e-08 2.0614316e-07 7.8323552e-08 -2.0281568e-07 -0.0065402529 0 5852600 -0.0065402533 -0.0065402533 2.7589264e-08 2.0699704e-07 7.8688974e-08 -2.0291822e-07 -0.0065402533 0 5852700 -0.0065402536 -0.0065402536 2.794943e-08 2.0781268e-07 7.9038842e-08 -2.0300323e-07 -0.0065402536 0 5852800 -0.006540254 -0.006540254 2.8297859e-08 2.0859127e-07 7.9373625e-08 -2.0307132e-07 -0.006540254 0 5852900 -0.0065402543 -0.0065402543 2.8634867e-08 2.093339e-07 7.9693754e-08 -2.0312305e-07 -0.0065402543 0 5853000 -0.0065402547 -0.0065402547 2.8960831e-08 2.1004169e-07 7.9999712e-08 -2.0315891e-07 -0.0065402547 0 5853100 -0.006540255 -0.006540255 2.9276049e-08 2.1071568e-07 8.0291895e-08 -2.0317943e-07 -0.006540255 0 5853200 -0.0065402554 -0.0065402554 2.9580842e-08 2.1135692e-07 8.0570734e-08 -2.0318512e-07 -0.0065402554 0 5853300 -0.0065402557 -0.0065402557 2.987551e-08 2.1196638e-07 8.0836629e-08 -2.0317647e-07 -0.0065402557 0 5853400 -0.006540256 -0.006540256 3.0160358e-08 2.1254503e-07 8.1089965e-08 -2.0315392e-07 -0.006540256 0 5853405 -0.0065402561 -0.0065402561 3.0174342e-08 2.1257317e-07 8.1102306e-08 -2.0315245e-07 -0.0065402561 0 Loop time of 43.5613 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654021508118 -0.00654025604977 -0.00654025605316 Force two-norm initial, final = 6.12681e-06 1.84057e-06 Force max component initial, final = 5.64146e-06 3.4502e-07 Final line search alpha, max atom move = 1 3.4502e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.344 | 39.344 | 39.344 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.235 | 1.235 | 1.235 | 0.0 | 2.84 Output | 0.0034113 | 0.0034113 | 0.0034113 | 0.0 | 0.01 Modify | 0.031034 | 0.031034 | 0.031034 | 0.0 | 0.07 Other | | 2.948 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5853405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5853405 -0.0065411488 -0.0065411488 -0.0013017944 0.00079626369 -0.00039734733 -0.0043042996 -0.0065411488 0 5853500 -0.0065411503 -0.0065411503 -7.3753027e-07 9.4849083e-07 -2.099367e-06 -1.0617146e-06 -0.0065411503 0 5853600 -0.006541151 -0.006541151 -7.0987741e-07 -2.0150319e-06 -8.7973992e-07 7.6513957e-07 -0.006541151 0 5853700 -0.0065411517 -0.0065411517 -6.8827182e-07 -1.9620215e-06 -8.4856387e-07 7.4576991e-07 -0.0065411517 0 5853800 -0.0065411524 -0.0065411524 -6.6740334e-07 -1.9046079e-06 -8.2363957e-07 7.260374e-07 -0.0065411524 0 5853900 -0.0065411531 -0.0065411531 -6.4724414e-07 -1.8488859e-06 -7.9948632e-07 7.0663984e-07 -0.0065411531 0 5854000 -0.0065411537 -0.0065411537 -6.277666e-07 -1.7948191e-06 -7.7606362e-07 6.8758294e-07 -0.0065411537 0 5854100 -0.0065411543 -0.0065411543 -6.0894427e-07 -1.7423562e-06 -7.5334787e-07 6.6887124e-07 -0.0065411543 0 5854200 -0.0065411549 -0.0065411549 -5.9075194e-07 -1.6914476e-06 -7.3131638e-07 6.5050811e-07 -0.0065411549 0 5854300 -0.0065411555 -0.0065411555 -5.7316546e-07 -1.6420452e-06 -7.0994717e-07 6.3249593e-07 -0.0065411555 0 5854400 -0.0065411561 -0.0065411561 -5.561618e-07 -1.5941025e-06 -6.8921905e-07 6.1483614e-07 -0.0065411561 0 5854500 -0.0065411566 -0.0065411566 -5.3971888e-07 -1.5475745e-06 -6.6911152e-07 5.9752936e-07 -0.0065411566 0 5854600 -0.0065411571 -0.0065411571 -5.2381563e-07 -1.5024175e-06 -6.4960482e-07 5.8057542e-07 -0.0065411571 0 5854700 -0.0065411576 -0.0065411576 -5.0843185e-07 -1.4585893e-06 -6.306798e-07 5.639735e-07 -0.0065411576 0 5854800 -0.0065411581 -0.0065411581 -4.9354823e-07 -1.4160488e-06 -6.1231798e-07 5.4772213e-07 -0.0065411581 0 5854900 -0.0065411586 -0.0065411586 -4.7914628e-07 -1.3747566e-06 -5.9450152e-07 5.3181931e-07 -0.0065411586 0 5855000 -0.0065411591 -0.0065411591 -4.6520827e-07 -1.3346742e-06 -5.7721315e-07 5.1626252e-07 -0.0065411591 0 5855100 -0.0065411595 -0.0065411595 -4.5171723e-07 -1.2957643e-06 -5.6043616e-07 5.0104879e-07 -0.0065411595 0 5855200 -0.00654116 -0.00654116 -4.3865692e-07 -1.2579911e-06 -5.4415445e-07 4.8617479e-07 -0.00654116 0 5855300 -0.0065411604 -0.0065411604 -4.2601174e-07 -1.2213196e-06 -5.2835243e-07 4.7163676e-07 -0.0065411604 0 5855400 -0.0065411608 -0.0065411608 -4.1376674e-07 -1.185716e-06 -5.1301501e-07 4.5743074e-07 -0.0065411608 0 5855500 -0.0065411612 -0.0065411612 -4.0190761e-07 -1.1511476e-06 -4.9812762e-07 4.4355238e-07 -0.0065411612 0 5855600 -0.0065411616 -0.0065411616 -3.9042057e-07 -1.1175827e-06 -4.8367617e-07 4.2999721e-07 -0.0065411616 0 5855700 -0.006541162 -0.006541162 -3.7929245e-07 -1.0849907e-06 -4.6964703e-07 4.1676042e-07 -0.006541162 0 5855800 -0.0065411624 -0.0065411624 -3.6851056e-07 -1.0533418e-06 -4.56027e-07 4.0383715e-07 -0.0065411624 0 5855900 -0.0065411628 -0.0065411628 -3.5806279e-07 -1.0226073e-06 -4.4280338e-07 3.912223e-07 -0.0065411628 0 5856000 -0.0065411631 -0.0065411631 -3.4793743e-07 -9.9275918e-07 -4.299638e-07 3.789107e-07 -0.0065411631 0 5856100 -0.0065411635 -0.0065411635 -3.3812328e-07 -9.637705e-07 -4.1749637e-07 3.6689702e-07 -0.0065411635 0 5856200 -0.0065411639 -0.0065411639 -3.2860956e-07 -9.3561509e-07 -4.0538952e-07 3.5517593e-07 -0.0065411639 0 5856300 -0.0065411642 -0.0065411642 -3.1938593e-07 -9.0826761e-07 -3.9363211e-07 3.4374193e-07 -0.0065411642 0 5856400 -0.0065411646 -0.0065411646 -3.1044243e-07 -8.8170352e-07 -3.8221334e-07 3.3258958e-07 -0.0065411646 0 5856500 -0.0065411649 -0.0065411649 -3.017695e-07 -8.5589906e-07 -3.7112278e-07 3.2171334e-07 -0.0065411649 0 5856600 -0.0065411652 -0.0065411652 -2.9335794e-07 -8.3083119e-07 -3.6035031e-07 3.1110767e-07 -0.0065411652 0 5856700 -0.0065411655 -0.0065411655 -2.8519891e-07 -8.0647759e-07 -3.4988615e-07 3.0076703e-07 -0.0065411655 0 5856800 -0.0065411659 -0.0065411659 -2.7728388e-07 -7.8281669e-07 -3.3972086e-07 2.9068592e-07 -0.0065411659 0 5856900 -0.0065411662 -0.0065411662 -2.6960469e-07 -7.5982754e-07 -3.2984528e-07 2.8085876e-07 -0.0065411662 0 5857000 -0.0065411665 -0.0065411665 -2.6215343e-07 -7.3748987e-07 -3.2025054e-07 2.7128013e-07 -0.0065411665 0 5857100 -0.0065411668 -0.0065411668 -2.5492252e-07 -7.1578402e-07 -3.1092807e-07 2.6194454e-07 -0.0065411668 0 5857200 -0.0065411671 -0.0065411671 -2.4790466e-07 -6.94691e-07 -3.0186957e-07 2.5284658e-07 -0.0065411671 0 5857300 -0.0065411674 -0.0065411674 -2.4109283e-07 -6.7419236e-07 -2.9306701e-07 2.439809e-07 -0.0065411674 0 5857400 -0.0065411677 -0.0065411677 -2.3448022e-07 -6.5427025e-07 -2.8451262e-07 2.353422e-07 -0.0065411677 0 5857500 -0.006541168 -0.006541168 -2.2806033e-07 -6.3490737e-07 -2.7619887e-07 2.2692525e-07 -0.006541168 0 5857600 -0.0065411683 -0.0065411683 -2.2182687e-07 -6.1608697e-07 -2.6811848e-07 2.1872485e-07 -0.0065411683 0 5857700 -0.0065411686 -0.0065411686 -2.1577376e-07 -5.9779281e-07 -2.602644e-07 2.1073592e-07 -0.0065411686 0 5857800 -0.0065411688 -0.0065411688 -2.0989518e-07 -5.8000917e-07 -2.5262978e-07 2.0295342e-07 -0.0065411688 0 5857900 -0.0065411691 -0.0065411691 -2.0418548e-07 -5.627208e-07 -2.4520804e-07 1.9537239e-07 -0.0065411691 0 5858000 -0.0065411694 -0.0065411694 -1.9863925e-07 -5.4591296e-07 -2.3799276e-07 1.8798797e-07 -0.0065411694 0 5858100 -0.0065411697 -0.0065411697 -1.9325124e-07 -5.2957133e-07 -2.3097776e-07 1.8079536e-07 -0.0065411697 0 5858200 -0.0065411699 -0.0065411699 -1.880164e-07 -5.1368204e-07 -2.2415702e-07 1.7378986e-07 -0.0065411699 0 5858300 -0.0065411702 -0.0065411702 -1.8292987e-07 -4.9823168e-07 -2.1752475e-07 1.6696683e-07 -0.0065411702 0 5858400 -0.0065411704 -0.0065411704 -1.7798693e-07 -4.8320724e-07 -2.1107531e-07 1.6032175e-07 -0.0065411704 0 5858500 -0.0065411707 -0.0065411707 -1.7318306e-07 -4.685961e-07 -2.0480325e-07 1.5385017e-07 -0.0065411707 0 5858600 -0.006541171 -0.006541171 -1.6851388e-07 -4.5438606e-07 -1.987033e-07 1.4754771e-07 -0.006541171 0 5858700 -0.0065411712 -0.0065411712 -1.6397517e-07 -4.4056527e-07 -1.9277035e-07 1.414101e-07 -0.0065411712 0 5858800 -0.0065411715 -0.0065411715 -1.5956284e-07 -4.2712225e-07 -1.8699945e-07 1.3543318e-07 -0.0065411715 0 5858900 -0.0065411717 -0.0065411717 -1.5527296e-07 -4.1404591e-07 -1.8138579e-07 1.2961282e-07 -0.0065411717 0 5859000 -0.006541172 -0.006541172 -1.5110172e-07 -4.0132545e-07 -1.7592475e-07 1.2394504e-07 -0.006541172 0 5859100 -0.0065411722 -0.0065411722 -1.4704545e-07 -3.8895045e-07 -1.7061181e-07 1.1842589e-07 -0.0065411722 0 5859200 -0.0065411725 -0.0065411725 -1.4310062e-07 -3.7691078e-07 -1.6544262e-07 1.1305154e-07 -0.0065411725 0 5859300 -0.0065411727 -0.0065411727 -1.3926378e-07 -3.6519664e-07 -1.6041296e-07 1.0781826e-07 -0.0065411727 0 5859400 -0.006541173 -0.006541173 -1.3553163e-07 -3.5379853e-07 -1.5551873e-07 1.0272237e-07 -0.006541173 0 5859500 -0.0065411732 -0.0065411732 -1.3190097e-07 -3.4270723e-07 -1.5075598e-07 9.7760298e-08 -0.0065411732 0 5859600 -0.0065411734 -0.0065411734 -1.283687e-07 -3.319138e-07 -1.4612086e-07 9.2928549e-08 -0.0065411734 0 5859700 -0.0065411737 -0.0065411737 -1.2493186e-07 -3.2140962e-07 -1.4160965e-07 8.8223702e-08 -0.0065411737 0 5859800 -0.0065411739 -0.0065411739 -1.2158752e-07 -3.1118628e-07 -1.3721874e-07 8.3642451e-08 -0.0065411739 0 5859900 -0.0065411741 -0.0065411741 -1.1833293e-07 -3.0123564e-07 -1.3294465e-07 7.9181515e-08 -0.0065411741 0 5860000 -0.0065411744 -0.0065411744 -1.1516536e-07 -2.9154984e-07 -1.2878399e-07 7.4837745e-08 -0.0065411744 0 5860100 -0.0065411746 -0.0065411746 -1.1208221e-07 -2.8212122e-07 -1.2473346e-07 7.0608049e-08 -0.0065411746 0 5860200 -0.0065411748 -0.0065411748 -1.0908097e-07 -2.7294239e-07 -1.2078992e-07 6.6489392e-08 -0.0065411748 0 5860300 -0.0065411751 -0.0065411751 -1.0615918e-07 -2.6400615e-07 -1.1695024e-07 6.247885e-08 -0.0065411751 0 5860400 -0.0065411753 -0.0065411753 -1.0331449e-07 -2.5530554e-07 -1.1321147e-07 5.8573552e-08 -0.0065411753 0 5860500 -0.0065411755 -0.0065411755 -1.005446e-07 -2.4683383e-07 -1.0957069e-07 5.4770724e-08 -0.0065411755 0 5860600 -0.0065411757 -0.0065411757 -9.7847321e-08 -2.3858446e-07 -1.0602511e-07 5.1067605e-08 -0.0065411757 0 5860700 -0.006541176 -0.006541176 -9.5220503e-08 -2.3055109e-07 -1.02572e-07 4.746158e-08 -0.006541176 0 5860800 -0.0065411762 -0.0065411762 -9.2662069e-08 -2.2272754e-07 -9.9208712e-08 4.3950049e-08 -0.0065411762 0 5860900 -0.0065411764 -0.0065411764 -9.0170032e-08 -2.1510788e-07 -9.5932708e-08 4.053049e-08 -0.0065411764 0 5861000 -0.0065411766 -0.0065411766 -8.7742456e-08 -2.0768632e-07 -9.2741507e-08 3.7200458e-08 -0.0065411766 0 5861100 -0.0065411768 -0.0065411768 -8.5377452e-08 -2.0045723e-07 -8.9632695e-08 3.3957568e-08 -0.0065411768 0 5861200 -0.0065411771 -0.0065411771 -8.3073211e-08 -1.9341518e-07 -8.6603945e-08 3.0799492e-08 -0.0065411771 0 5861300 -0.0065411773 -0.0065411773 -8.0827981e-08 -1.865549e-07 -8.3653011e-08 2.7723968e-08 -0.0065411773 0 5861400 -0.0065411775 -0.0065411775 -7.8640042e-08 -1.7987125e-07 -8.0777669e-08 2.4728789e-08 -0.0065411775 0 5861500 -0.0065411777 -0.0065411777 -7.6507762e-08 -1.7335929e-07 -7.797582e-08 2.1811824e-08 -0.0065411777 0 5861600 -0.0065411779 -0.0065411779 -7.4429542e-08 -1.6701419e-07 -7.52454e-08 1.8970969e-08 -0.0065411779 0 5861700 -0.0065411781 -0.0065411781 -7.2403827e-08 -1.6083129e-07 -7.2584402e-08 1.620421e-08 -0.0065411781 0 5861800 -0.0065411783 -0.0065411783 -7.042913e-08 -1.5480605e-07 -6.9990887e-08 1.3509548e-08 -0.0065411783 0 5861900 -0.0065411786 -0.0065411786 -6.8503998e-08 -1.4893409e-07 -6.7462987e-08 1.0885084e-08 -0.0065411786 0 5862000 -0.0065411788 -0.0065411788 -6.6627021e-08 -1.4321113e-07 -6.499886e-08 8.3289309e-09 -0.0065411788 0 5862100 -0.006541179 -0.006541179 -6.479685e-08 -1.3763306e-07 -6.2596761e-08 5.8392752e-09 -0.006541179 0 5862200 -0.0065411792 -0.0065411792 -6.3012151e-08 -1.3219584e-07 -6.0254952e-08 3.4143352e-09 -0.0065411792 0 5862300 -0.0065411794 -0.0065411794 -6.1271657e-08 -1.2689558e-07 -5.7971784e-08 1.0523976e-09 -0.0065411794 0 5862400 -0.0065411796 -0.0065411796 -5.9574127e-08 -1.2172853e-07 -5.5745627e-08 -1.2482224e-09 -0.0065411796 0 5862500 -0.0065411798 -0.0065411798 -5.7918357e-08 -1.16691e-07 -5.3574917e-08 -3.4891506e-09 -0.0065411798 0 5862600 -0.00654118 -0.00654118 -5.6303184e-08 -1.1177944e-07 -5.1458139e-08 -5.671974e-09 -0.00654118 0 5862700 -0.0065411802 -0.0065411802 -5.4727488e-08 -1.069904e-07 -4.9393819e-08 -7.7982462e-09 -0.0065411802 0 5862800 -0.0065411804 -0.0065411804 -5.3190163e-08 -1.0232054e-07 -4.7380515e-08 -9.8694378e-09 -0.0065411804 0 5862900 -0.0065411806 -0.0065411806 -5.1690163e-08 -9.7766592e-08 -4.5416848e-08 -1.1887048e-08 -0.0065411806 0 5863000 -0.0065411808 -0.0065411808 -5.0226447e-08 -9.332541e-08 -4.3501464e-08 -1.3852467e-08 -0.0065411808 0 5863100 -0.006541181 -0.006541181 -4.8798037e-08 -8.8993956e-08 -4.1633067e-08 -1.5767089e-08 -0.006541181 0 5863200 -0.0065411812 -0.0065411812 -4.7403951e-08 -8.4769229e-08 -3.9810367e-08 -1.7632258e-08 -0.0065411812 0 5863300 -0.0065411814 -0.0065411814 -4.6043256e-08 -8.064835e-08 -3.8032137e-08 -1.944928e-08 -0.0065411814 0 5863400 -0.0065411816 -0.0065411816 -4.4715036e-08 -7.6628513e-08 -3.6297182e-08 -2.1219411e-08 -0.0065411816 0 5863405 -0.0065411816 -0.0065411816 -4.4649469e-08 -7.6430136e-08 -3.6211551e-08 -2.1306718e-08 -0.0065411816 0 Loop time of 43.6644 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065411487563 -0.00654118161724 -0.00654118161922 Force two-norm initial, final = 1.19674e-05 1.40745e-06 Force max component initial, final = 1.13935e-05 2.736e-07 Final line search alpha, max atom move = 1 2.736e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.58 | 39.58 | 39.58 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92479 | 0.92479 | 0.92479 | 0.0 | 2.12 Output | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.05 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.26 Other | | 3.023 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5863405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5863405 -0.0065424947 -0.0065424947 -0.0019106968 0.0013808457 -0.00032380939 -0.0067891266 -0.0065424947 0 5863500 -0.0065424983 -0.0065424983 -1.3070614e-06 1.1174357e-06 -3.1396374e-06 -1.8989823e-06 -0.0065424983 0 5863600 -0.0065424998 -0.0065424998 -1.2608765e-06 -3.329674e-06 -1.5861185e-06 1.133163e-06 -0.0065424998 0 5863700 -0.0065425012 -0.0065425012 -1.2241039e-06 -3.2517668e-06 -1.5367977e-06 1.1162527e-06 -0.0065425012 0 5863800 -0.0065425026 -0.0065425026 -1.1886171e-06 -3.167362e-06 -1.4964361e-06 1.0979467e-06 -0.0065425026 0 5863900 -0.0065425039 -0.0065425039 -1.154364e-06 -3.0853139e-06 -1.4572694e-06 1.0794912e-06 -0.0065425039 0 5864000 -0.0065425052 -0.0065425052 -1.1212941e-06 -3.0055758e-06 -1.4192377e-06 1.0609314e-06 -0.0065425052 0 5864100 -0.0065425063 -0.0065425063 -1.0893591e-06 -2.9280801e-06 -1.3823056e-06 1.0423082e-06 -0.0065425063 0 5864200 -0.0065425075 -0.0065425075 -1.0585134e-06 -2.8527606e-06 -1.3464386e-06 1.023659e-06 -0.0065425075 0 5864300 -0.0065425086 -0.0065425086 -1.0287132e-06 -2.7795536e-06 -1.3116038e-06 1.0050178e-06 -0.0065425086 0 5864400 -0.0065425096 -0.0065425096 -9.9991685e-07 -2.7083971e-06 -1.277769e-06 9.8641556e-07 -0.0065425096 0 5864500 -0.0065425106 -0.0065425106 -9.7208464e-07 -2.6392308e-06 -1.2449034e-06 9.6788022e-07 -0.0065425106 0 5864600 -0.0065425116 -0.0065425116 -9.4517866e-07 -2.5719964e-06 -1.2129768e-06 9.494372e-07 -0.0065425116 0 5864700 -0.0065425125 -0.0065425125 -9.1916278e-07 -2.5066372e-06 -1.1819605e-06 9.3110937e-07 -0.0065425125 0 5864800 -0.0065425134 -0.0065425134 -8.9400247e-07 -2.4430983e-06 -1.1518265e-06 9.1291736e-07 -0.0065425134 0 5864900 -0.0065425142 -0.0065425142 -8.6966478e-07 -2.3813264e-06 -1.1225476e-06 8.9487966e-07 -0.0065425142 0 5865000 -0.006542515 -0.006542515 -8.4611821e-07 -2.3212698e-06 -1.0940977e-06 8.7701284e-07 -0.006542515 0 5865100 -0.0065425158 -0.0065425158 -8.2333268e-07 -2.2628782e-06 -1.0664514e-06 8.5933159e-07 -0.0065425158 0 5865200 -0.0065425165 -0.0065425165 -8.0127945e-07 -2.206103e-06 -1.0395843e-06 8.4184902e-07 -0.0065425165 0 5865300 -0.0065425172 -0.0065425172 -7.7993101e-07 -2.150897e-06 -1.0134727e-06 8.2457665e-07 -0.0065425172 0 5865400 -0.0065425179 -0.0065425179 -7.5926107e-07 -2.0972143e-06 -9.8809356e-07 8.0752459e-07 -0.0065425179 0 5865500 -0.0065425186 -0.0065425186 -7.3924448e-07 -2.0450103e-06 -9.6342473e-07 7.9070164e-07 -0.0065425186 0 5865600 -0.0065425192 -0.0065425192 -7.1985716e-07 -1.9942421e-06 -9.3944474e-07 7.7411541e-07 -0.0065425192 0 5865700 -0.0065425199 -0.0065425199 -7.0107605e-07 -1.9448677e-06 -9.1613277e-07 7.5777237e-07 -0.0065425199 0 5865800 -0.0065425204 -0.0065425204 -6.8287909e-07 -1.8968466e-06 -8.934687e-07 7.4167802e-07 -0.0065425204 0 5865900 -0.006542521 -0.006542521 -6.6524514e-07 -1.8501392e-06 -8.7143304e-07 7.2583687e-07 -0.006542521 0 5866000 -0.0065425216 -0.0065425216 -6.4815394e-07 -1.8047075e-06 -8.5000693e-07 7.1025259e-07 -0.0065425216 0 5866100 -0.0065425221 -0.0065425221 -6.3158607e-07 -1.7605142e-06 -8.2917209e-07 6.9492809e-07 -0.0065425221 0 5866200 -0.0065425226 -0.0065425226 -6.1552294e-07 -1.7175235e-06 -8.0891086e-07 6.7986553e-07 -0.0065425226 0 5866300 -0.0065425231 -0.0065425231 -5.9994669e-07 -1.6757003e-06 -7.8920611e-07 6.6506638e-07 -0.0065425231 0 5866400 -0.0065425236 -0.0065425236 -5.8484019e-07 -1.6350109e-06 -7.7004124e-07 6.5053159e-07 -0.0065425236 0 5866500 -0.0065425241 -0.0065425241 -5.7018701e-07 -1.5954224e-06 -7.5140018e-07 6.3626151e-07 -0.0065425241 0 5866600 -0.0065425245 -0.0065425245 -5.5597139e-07 -1.5569028e-06 -7.332674e-07 6.2225599e-07 -0.0065425245 0 5866700 -0.006542525 -0.006542525 -5.4217821e-07 -1.5194212e-06 -7.1562782e-07 6.0851442e-07 -0.006542525 0 5866800 -0.0065425254 -0.0065425254 -5.2879291e-07 -1.4829477e-06 -6.9846684e-07 5.9503583e-07 -0.0065425254 0 5866900 -0.0065425258 -0.0065425258 -5.1580155e-07 -1.4474531e-06 -6.8177034e-07 5.8181879e-07 -0.0065425258 0 5867000 -0.0065425262 -0.0065425262 -5.0319071e-07 -1.4129092e-06 -6.655246e-07 5.6886164e-07 -0.0065425262 0 5867100 -0.0065425266 -0.0065425266 -4.9094748e-07 -1.3792885e-06 -6.4971634e-07 5.5616234e-07 -0.0065425266 0 5867200 -0.006542527 -0.006542527 -4.7905952e-07 -1.3465644e-06 -6.3433275e-07 5.4371861e-07 -0.006542527 0 5867300 -0.0065425273 -0.0065425273 -4.6751487e-07 -1.3147112e-06 -6.1936133e-07 5.3152792e-07 -0.0065425273 0 5867400 -0.0065425277 -0.0065425277 -4.563021e-07 -1.2837038e-06 -6.0479002e-07 5.1958753e-07 -0.0065425277 0 5867500 -0.006542528 -0.006542528 -4.4541017e-07 -1.2535179e-06 -5.9060714e-07 5.0789453e-07 -0.006542528 0 5867600 -0.0065425284 -0.0065425284 -4.3482851e-07 -1.22413e-06 -5.7680133e-07 4.9644578e-07 -0.0065425284 0 5867700 -0.0065425287 -0.0065425287 -4.245469e-07 -1.1955172e-06 -5.6336162e-07 4.8523807e-07 -0.0065425287 0 5867800 -0.006542529 -0.006542529 -4.1455552e-07 -1.1676572e-06 -5.5027736e-07 4.7426801e-07 -0.006542529 0 5867900 -0.0065425293 -0.0065425293 -4.0484491e-07 -1.1405286e-06 -5.3753822e-07 4.6353212e-07 -0.0065425293 0 5868000 -0.0065425297 -0.0065425297 -3.9540598e-07 -1.1141106e-06 -5.2513422e-07 4.5302683e-07 -0.0065425297 0 5868100 -0.00654253 -0.00654253 -3.8622996e-07 -1.0883827e-06 -5.1305564e-07 4.4274848e-07 -0.00654253 0 5868200 -0.0065425302 -0.0065425302 -3.7730838e-07 -1.0633254e-06 -5.012931e-07 4.3269335e-07 -0.0065425302 0 5868300 -0.0065425305 -0.0065425305 -3.6863312e-07 -1.0389196e-06 -4.8983748e-07 4.2285767e-07 -0.0065425305 0 5868400 -0.0065425308 -0.0065425308 -3.6019634e-07 -1.0151467e-06 -4.7867996e-07 4.1323763e-07 -0.0065425308 0 5868500 -0.0065425311 -0.0065425311 -3.5199047e-07 -9.9198882e-07 -4.6781197e-07 4.0382939e-07 -0.0065425311 0 5868600 -0.0065425313 -0.0065425313 -3.4400821e-07 -9.694285e-07 -4.572252e-07 3.9462908e-07 -0.0065425313 0 5868700 -0.0065425316 -0.0065425316 -3.3624253e-07 -9.4744884e-07 -4.4691162e-07 3.8563285e-07 -0.0065425316 0 5868800 -0.0065425319 -0.0065425319 -3.2868667e-07 -9.260334e-07 -4.368634e-07 3.7683679e-07 -0.0065425319 0 5868900 -0.0065425321 -0.0065425321 -3.2133408e-07 -9.0516629e-07 -4.27073e-07 3.6823705e-07 -0.0065425321 0 5869000 -0.0065425324 -0.0065425324 -3.1417844e-07 -8.8483202e-07 -4.1753306e-07 3.5982976e-07 -0.0065425324 0 5869100 -0.0065425326 -0.0065425326 -3.0721365e-07 -8.6501559e-07 -4.0823647e-07 3.5161109e-07 -0.0065425326 0 5869200 -0.0065425328 -0.0065425328 -3.0043386e-07 -8.4570247e-07 -3.9917633e-07 3.4357721e-07 -0.0065425328 0 5869300 -0.0065425331 -0.0065425331 -2.9383339e-07 -8.2687851e-07 -3.9034595e-07 3.3572431e-07 -0.0065425331 0 5869400 -0.0065425333 -0.0065425333 -2.8740674e-07 -8.0853001e-07 -3.8173884e-07 3.2804864e-07 -0.0065425333 0 5869500 -0.0065425335 -0.0065425335 -2.8114864e-07 -7.9064368e-07 -3.7334871e-07 3.2054647e-07 -0.0065425335 0 5869600 -0.0065425337 -0.0065425337 -2.7505398e-07 -7.732066e-07 -3.6516943e-07 3.132141e-07 -0.0065425337 0 5869700 -0.006542534 -0.006542534 -2.6911781e-07 -7.5620622e-07 -3.5719509e-07 3.060479e-07 -0.006542534 0 5869800 -0.0065425342 -0.0065425342 -2.6333538e-07 -7.3963042e-07 -3.4941996e-07 2.9904425e-07 -0.0065425342 0 5869900 -0.0065425344 -0.0065425344 -2.5770207e-07 -7.2346736e-07 -3.4183845e-07 2.9219961e-07 -0.0065425344 0 5870000 -0.0065425346 -0.0065425346 -2.5221343e-07 -7.0770559e-07 -3.3444513e-07 2.8551045e-07 -0.0065425346 0 5870100 -0.0065425348 -0.0065425348 -2.4686517e-07 -6.9233402e-07 -3.272348e-07 2.7897333e-07 -0.0065425348 0 5870200 -0.006542535 -0.006542535 -2.4165311e-07 -6.7734182e-07 -3.2020235e-07 2.7258484e-07 -0.006542535 0 5870300 -0.0065425352 -0.0065425352 -2.3657324e-07 -6.6271853e-07 -3.1334284e-07 2.6634164e-07 -0.0065425352 0 5870400 -0.0065425354 -0.0065425354 -2.3162168e-07 -6.4845398e-07 -3.0665148e-07 2.6024042e-07 -0.0065425354 0 5870500 -0.0065425356 -0.0065425356 -2.2679466e-07 -6.345383e-07 -3.0012362e-07 2.5427796e-07 -0.0065425356 0 5870600 -0.0065425357 -0.0065425357 -2.2208854e-07 -6.2096191e-07 -2.9375476e-07 2.4845106e-07 -0.0065425357 0 5870700 -0.0065425359 -0.0065425359 -2.174998e-07 -6.0771551e-07 -2.875405e-07 2.427566e-07 -0.0065425359 0 5870800 -0.0065425361 -0.0065425361 -2.1302505e-07 -5.9479006e-07 -2.8147662e-07 2.3719154e-07 -0.0065425361 0 5870900 -0.0065425363 -0.0065425363 -2.0866099e-07 -5.8217681e-07 -2.7555899e-07 2.3175283e-07 -0.0065425363 0 5871000 -0.0065425365 -0.0065425365 -2.0440443e-07 -5.6986724e-07 -2.697836e-07 2.2643754e-07 -0.0065425365 0 5871100 -0.0065425366 -0.0065425366 -2.0025229e-07 -5.5785309e-07 -2.6414656e-07 2.2124278e-07 -0.0065425366 0 5871200 -0.0065425368 -0.0065425368 -1.9620158e-07 -5.4612633e-07 -2.5864413e-07 2.161657e-07 -0.0065425368 0 5871300 -0.006542537 -0.006542537 -1.9224942e-07 -5.3467918e-07 -2.5327263e-07 2.1120354e-07 -0.006542537 0 5871400 -0.0065425371 -0.0065425371 -1.8839301e-07 -5.2350408e-07 -2.4802851e-07 2.0635356e-07 -0.0065425371 0 5871500 -0.0065425373 -0.0065425373 -1.8462964e-07 -5.1259369e-07 -2.4290834e-07 2.0161312e-07 -0.0065425373 0 5871600 -0.0065425375 -0.0065425375 -1.8095666e-07 -5.0194085e-07 -2.3790874e-07 1.9697961e-07 -0.0065425375 0 5871700 -0.0065425376 -0.0065425376 -1.7737158e-07 -4.9153868e-07 -2.330265e-07 1.9245045e-07 -0.0065425376 0 5871800 -0.0065425378 -0.0065425378 -1.738719e-07 -4.8138042e-07 -2.2825845e-07 1.8802318e-07 -0.0065425378 0 5871900 -0.0065425379 -0.0065425379 -1.7045525e-07 -4.7145957e-07 -2.2360153e-07 1.8369535e-07 -0.0065425379 0 5872000 -0.0065425381 -0.0065425381 -1.6711933e-07 -4.617698e-07 -2.1905277e-07 1.7946457e-07 -0.0065425381 0 5872100 -0.0065425383 -0.0065425383 -1.6386189e-07 -4.523049e-07 -2.1460928e-07 1.7532851e-07 -0.0065425383 0 5872200 -0.0065425384 -0.0065425384 -1.6068077e-07 -4.4305892e-07 -2.1026825e-07 1.7128487e-07 -0.0065425384 0 5872300 -0.0065425386 -0.0065425386 -1.5757385e-07 -4.3402606e-07 -2.0602696e-07 1.6733148e-07 -0.0065425386 0 5872400 -0.0065425387 -0.0065425387 -1.5453911e-07 -4.2520067e-07 -2.0188278e-07 1.6346611e-07 -0.0065425387 0 5872500 -0.0065425389 -0.0065425389 -1.5157459e-07 -4.1657727e-07 -1.9783315e-07 1.5968665e-07 -0.0065425389 0 5872600 -0.006542539 -0.006542539 -1.4867835e-07 -4.0815053e-07 -1.9387555e-07 1.5599103e-07 -0.006542539 0 5872700 -0.0065425391 -0.0065425391 -1.4584856e-07 -3.999153e-07 -1.9000759e-07 1.5237722e-07 -0.0065425391 0 5872800 -0.0065425393 -0.0065425393 -1.4308339e-07 -3.9186653e-07 -1.8622688e-07 1.4884325e-07 -0.0065425393 0 5872900 -0.0065425394 -0.0065425394 -1.4038112e-07 -3.8399936e-07 -1.8253117e-07 1.4538717e-07 -0.0065425394 0 5873000 -0.0065425396 -0.0065425396 -1.3774005e-07 -3.7630903e-07 -1.7891822e-07 1.420071e-07 -0.0065425396 0 5873100 -0.0065425397 -0.0065425397 -1.3515855e-07 -3.6879097e-07 -1.753859e-07 1.3870121e-07 -0.0065425397 0 5873200 -0.0065425398 -0.0065425398 -1.3263502e-07 -3.6144068e-07 -1.7193208e-07 1.3546771e-07 -0.0065425398 0 5873300 -0.00654254 -0.00654254 -1.3016792e-07 -3.5425381e-07 -1.6855476e-07 1.3230481e-07 -0.00654254 0 5873400 -0.0065425401 -0.0065425401 -1.2775575e-07 -3.4722614e-07 -1.6525196e-07 1.2921085e-07 -0.0065425401 0 5873405 -0.0065425401 -0.0065425401 -1.2763655e-07 -3.4687886e-07 -1.6508873e-07 1.2905793e-07 -0.0065425401 0 Loop time of 43.4768 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654249473253 -0.00654254012326 -0.00654254012461 Force two-norm initial, final = 1.87963e-05 1.16014e-06 Force max component initial, final = 1.79691e-05 2.13181e-07 Final line search alpha, max atom move = 1 2.13181e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.626 | 39.626 | 39.626 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73237 | 0.73237 | 0.73237 | 0.0 | 1.68 Output | 0.034426 | 0.034426 | 0.034426 | 0.0 | 0.08 Modify | 0.031079 | 0.031079 | 0.031079 | 0.0 | 0.07 Other | | 3.053 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5873405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5873405 -0.0065443525 -0.0065443525 -0.0026271251 0.0020574009 -0.00082186273 -0.0091169136 -0.0065443525 0 5873500 -0.006544359 -0.006544359 -1.8673919e-06 2.9145195e-06 -5.5685967e-06 -2.9480984e-06 -0.006544359 0 5873600 -0.0065443618 -0.0065443618 -1.8041953e-06 -4.2457759e-06 -2.3314334e-06 1.1646235e-06 -0.0065443618 0 5873700 -0.0065443645 -0.0065443645 -1.7525221e-06 -4.1577909e-06 -2.2606955e-06 1.16092e-06 -0.0065443645 0 5873800 -0.006544367 -0.006544367 -1.70269e-06 -4.0572978e-06 -2.2051892e-06 1.1544171e-06 -0.006544367 0 5873900 -0.0065443695 -0.0065443695 -1.6546228e-06 -3.9594731e-06 -2.1512724e-06 1.146877e-06 -0.0065443695 0 5874000 -0.0065443718 -0.0065443718 -1.608246e-06 -3.8642809e-06 -2.0988582e-06 1.1384009e-06 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-2.2736463e-07 -6.0364524e-07 -3.275604e-07 2.4911176e-07 -0.0065444317 0 5883200 -0.0065444318 -0.0065444318 -2.2371493e-07 -5.9389974e-07 -3.2230075e-07 2.450557e-07 -0.0065444318 0 5883300 -0.006544432 -0.006544432 -2.201437e-07 -5.8436028e-07 -3.1715198e-07 2.4108115e-07 -0.006544432 0 5883400 -0.0065444322 -0.0065444322 -2.166489e-07 -5.7502168e-07 -3.1211131e-07 2.371863e-07 -0.0065444322 0 5883405 -0.0065444322 -0.0065444322 -2.1647612e-07 -5.7455993e-07 -3.1186207e-07 2.3699362e-07 -0.0065444322 0 Loop time of 43.484 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065443524841 -0.00654443219346 -0.00654443219512 Force two-norm initial, final = 2.54297e-05 1.2902e-06 Force max component initial, final = 2.41265e-05 2.54528e-07 Final line search alpha, max atom move = 1 2.54528e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0193 | 1.0193 | 1.0193 | 0.0 | 2.34 Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.01 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.29 Other | | 3.175 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5883405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5883405 -0.0065467955 -0.0065467955 -0.0034086233 0.0020509091 -0.0010750953 -0.011201684 -0.0065467955 0 5883500 -0.0065468055 -0.0065468055 -2.3806022e-06 3.4373914e-06 -6.4081422e-06 -4.1710557e-06 -0.0065468055 0 5883600 -0.00654681 -0.00654681 -2.3014032e-06 -4.6906062e-06 -3.1062877e-06 8.926843e-07 -0.00654681 0 5883700 -0.0065468143 -0.0065468143 -2.236213e-06 -4.5994194e-06 -3.0193255e-06 9.1010581e-07 -0.0065468143 0 5883800 -0.0065468185 -0.0065468185 -2.1733837e-06 -4.494079e-06 -2.9491223e-06 9.2305011e-07 -0.0065468185 0 5883900 -0.0065468224 -0.0065468224 -2.1128132e-06 -4.3914289e-06 -2.8808465e-06 9.3383571e-07 -0.0065468224 0 5884000 -0.0065468262 -0.0065468262 -2.054404e-06 -4.2914392e-06 -2.8143993e-06 9.4262633e-07 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-0.0065470423 -0.0065470423 -3.7728993e-07 -9.0332378e-07 -5.9007019e-07 3.6152417e-07 -0.0065470423 0 5892300 -0.0065470427 -0.0065470427 -3.7134209e-07 -8.8926023e-07 -5.8091636e-07 3.5615033e-07 -0.0065470427 0 5892400 -0.0065470431 -0.0065470431 -3.6552604e-07 -8.7549797e-07 -5.7195841e-07 3.5087826e-07 -0.0065470431 0 5892500 -0.0065470435 -0.0065470435 -3.5983822e-07 -8.6202943e-07 -5.6319141e-07 3.4570619e-07 -0.0065470435 0 5892600 -0.0065470438 -0.0065470438 -3.5427517e-07 -8.4884724e-07 -5.5461057e-07 3.4063229e-07 -0.0065470438 0 5892700 -0.0065470442 -0.0065470442 -3.4883355e-07 -8.3594424e-07 -5.462112e-07 3.356548e-07 -0.0065470442 0 5892800 -0.0065470445 -0.0065470445 -3.4351011e-07 -8.2331348e-07 -5.3798878e-07 3.3077195e-07 -0.0065470445 0 5892900 -0.0065470449 -0.0065470449 -3.3830169e-07 -8.1094817e-07 -5.2993889e-07 3.2598197e-07 -0.0065470449 0 5893000 -0.0065470452 -0.0065470452 -3.3320527e-07 -7.9884171e-07 -5.2205723e-07 3.2128313e-07 -0.0065470452 0 5893100 -0.0065470455 -0.0065470455 -3.2821786e-07 -7.8698767e-07 -5.1433961e-07 3.1667369e-07 -0.0065470455 0 5893200 -0.0065470459 -0.0065470459 -3.2333662e-07 -7.7537983e-07 -5.0678197e-07 3.1215195e-07 -0.0065470459 0 5893300 -0.0065470462 -0.0065470462 -3.1855873e-07 -7.6401207e-07 -4.9938035e-07 3.0771623e-07 -0.0065470462 0 5893400 -0.0065470465 -0.0065470465 -3.1388154e-07 -7.5287852e-07 -4.9213092e-07 3.0336483e-07 -0.0065470465 0 5893405 -0.0065470465 -0.0065470465 -3.1365028e-07 -7.5232789e-07 -4.9177238e-07 3.0314944e-07 -0.0065470465 0 Loop time of 43.6554 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654679549422 -0.00654704652127 -0.00654704652441 Force two-norm initial, final = 3.10544e-05 1.77231e-06 Force max component initial, final = 2.96373e-05 4.27273e-07 Final line search alpha, max atom move = 1 4.27273e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.651 | 39.651 | 39.651 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0392 | 1.0392 | 1.0392 | 0.0 | 2.38 Output | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.10 Modify | 0.072078 | 0.072078 | 0.072078 | 0.0 | 0.17 Other | | 2.849 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5893405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5893405 -0.0065497827 -0.0065497827 -0.0039094856 0.0023236324 -0.0012615648 -0.012790524 -0.0065497827 0 5893500 -0.0065497962 -0.0065497962 -2.7697723e-06 4.947213e-06 -7.7399603e-06 -5.5165697e-06 -0.0065497962 0 5893600 -0.0065498027 -0.0065498027 -2.6793036e-06 -4.5464372e-06 -3.8867542e-06 3.9528058e-07 -0.0065498027 0 5893700 -0.0065498088 -0.0065498088 -2.6041622e-06 -4.4656644e-06 -3.7835051e-06 4.3668284e-07 -0.0065498088 0 5893800 -0.0065498147 -0.0065498147 -2.5317744e-06 -4.3675969e-06 -3.6997013e-06 4.7197487e-07 -0.0065498147 0 5893900 -0.0065498204 -0.0065498204 -2.462018e-06 -4.2719625e-06 -3.6181077e-06 5.0401629e-07 -0.0065498204 0 5894000 -0.0065498258 -0.0065498258 -2.3947778e-06 -4.1787462e-06 -3.5386128e-06 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3.4333565e-07 -0.0065499795 0 5902200 -0.0065499801 -0.0065499801 -4.5799376e-07 -9.2813536e-07 -7.8450543e-07 3.386595e-07 -0.0065499801 0 5902300 -0.0065499808 -0.0065499808 -4.5136418e-07 -9.1485586e-07 -7.7329969e-07 3.3406302e-07 -0.0065499808 0 5902400 -0.0065499814 -0.0065499814 -4.4487581e-07 -9.018489e-07 -7.6232383e-07 3.2954528e-07 -0.0065499814 0 5902500 -0.0065499821 -0.0065499821 -4.3852495e-07 -8.8910786e-07 -7.515723e-07 3.251053e-07 -0.0065499821 0 5902600 -0.0065499827 -0.0065499827 -4.3230795e-07 -8.7662631e-07 -7.4103963e-07 3.2074209e-07 -0.0065499827 0 5902700 -0.0065499833 -0.0065499833 -4.262213e-07 -8.6439798e-07 -7.3072055e-07 3.1645463e-07 -0.0065499833 0 5902800 -0.0065499839 -0.0065499839 -4.2026158e-07 -8.5241676e-07 -7.2060989e-07 3.1224192e-07 -0.0065499839 0 5902900 -0.0065499845 -0.0065499845 -4.1442549e-07 -8.4067671e-07 -7.1070262e-07 3.0810285e-07 -0.0065499845 0 5903000 -0.0065499851 -0.0065499851 -4.0870983e-07 -8.2917204e-07 -7.0099387e-07 3.0403641e-07 -0.0065499851 0 5903100 -0.0065499857 -0.0065499857 -4.031115e-07 -8.1789711e-07 -6.9147886e-07 3.0004148e-07 -0.0065499857 0 5903200 -0.0065499863 -0.0065499863 -3.9762745e-07 -8.0684641e-07 -6.8215296e-07 2.9611703e-07 -0.0065499863 0 5903300 -0.0065499868 -0.0065499868 -3.9225478e-07 -7.9601461e-07 -6.7301165e-07 2.9226194e-07 -0.0065499868 0 5903400 -0.0065499874 -0.0065499874 -3.8699064e-07 -7.8539651e-07 -6.6405053e-07 2.8847512e-07 -0.0065499874 0 5903405 -0.0065499874 -0.0065499874 -3.8673023e-07 -7.8487112e-07 -6.6360712e-07 2.8828755e-07 -0.0065499874 0 Loop time of 43.7427 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654978270115 -0.00654998741429 -0.00654998741984 Force two-norm initial, final = 3.55219e-05 2.35537e-06 Force max component initial, final = 3.38313e-05 5.88054e-07 Final line search alpha, max atom move = 1 5.88054e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.403 | 39.403 | 39.403 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86529 | 0.86529 | 0.86529 | 0.0 | 1.98 Output | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.01 Modify | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.02 Other | | 3.46 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5903405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5903405 -0.0065529769 -0.0065529769 -0.0042225923 0.0025192719 -0.0013816301 -0.013805419 -0.0065529769 0 5903500 -0.0065529932 -0.0065529932 -2.958936e-06 6.7709316e-06 -8.87953e-06 -6.7682097e-06 -0.0065529932 0 5903600 -0.0065530013 -0.0065530013 -2.8636819e-06 -3.7634549e-06 -4.6001067e-06 -2.2748399e-07 -0.0065530013 0 5903700 -0.006553009 -0.006553009 -2.7841895e-06 -3.7042896e-06 -4.4835195e-06 -1.6475931e-07 -0.006553009 0 5903800 -0.0065530165 -0.0065530165 -2.7076389e-06 -3.625112e-06 -4.3883789e-06 -1.0942583e-07 -0.0065530165 0 5903900 -0.0065530237 -0.0065530237 -2.6338963e-06 -3.5478864e-06 -4.2956543e-06 -5.8148032e-08 -0.0065530237 0 5904000 -0.0065530306 -0.0065530306 -2.5628377e-06 -3.4726142e-06 -4.2052264e-06 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-0.0065532411 -0.0065532411 -5.2187131e-07 -8.2313777e-07 -9.9748514e-07 2.5500897e-07 -0.0065532411 0 5912300 -0.0065532421 -0.0065532421 -5.1479763e-07 -8.1202055e-07 -9.8396888e-07 2.5159655e-07 -0.0065532421 0 5912400 -0.0065532431 -0.0065532431 -5.0787111e-07 -8.0112559e-07 -9.7072318e-07 2.4823543e-07 -0.0065532431 0 5912500 -0.0065532441 -0.0065532441 -5.010879e-07 -7.9044762e-07 -9.5774162e-07 2.4492553e-07 -0.0065532441 0 5912600 -0.0065532451 -0.0065532451 -4.9444422e-07 -7.7998148e-07 -9.4501792e-07 2.4166673e-07 -0.0065532451 0 5912700 -0.006553246 -0.006553246 -4.8793644e-07 -7.6972215e-07 -9.32546e-07 2.3845885e-07 -0.006553246 0 5912800 -0.006553247 -0.006553247 -4.8156102e-07 -7.5966474e-07 -9.2031991e-07 2.353016e-07 -0.006553247 0 5912900 -0.0065532479 -0.0065532479 -4.7531452e-07 -7.4980448e-07 -9.0833384e-07 2.3219476e-07 -0.0065532479 0 5913000 -0.0065532488 -0.0065532488 -4.6919366e-07 -7.4013674e-07 -8.9658218e-07 2.2913795e-07 -0.0065532488 0 5913100 -0.0065532497 -0.0065532497 -4.6319519e-07 -7.3065699e-07 -8.8505939e-07 2.2613082e-07 -0.0065532497 0 5913200 -0.0065532506 -0.0065532506 -4.57316e-07 -7.2136082e-07 -8.7376014e-07 2.2317298e-07 -0.0065532506 0 5913300 -0.0065532515 -0.0065532515 -4.5155306e-07 -7.1224394e-07 -8.626792e-07 2.2026397e-07 -0.0065532515 0 5913400 -0.0065532524 -0.0065532524 -4.4590343e-07 -7.0330217e-07 -8.5181147e-07 2.1740335e-07 -0.0065532524 0 5913405 -0.0065532525 -0.0065532525 -4.4562387e-07 -7.028596e-07 -8.5127359e-07 2.1726158e-07 -0.0065532525 0 Loop time of 43.782 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655297685806 -0.00655325245101 -0.00655325245974 Force two-norm initial, final = 3.84153e-05 2.95472e-06 Force max component initial, final = 3.65041e-05 7.31609e-07 Final line search alpha, max atom move = 1 7.31609e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.893 | 39.893 | 39.893 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95851 | 0.95851 | 0.95851 | 0.0 | 2.19 Output | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.05 Modify | 0.051618 | 0.051618 | 0.051618 | 0.0 | 0.12 Other | | 2.855 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5913405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5913405 -0.0065562403 -0.0065562403 -0.004153699 0.0029606307 -0.0014313711 -0.013990356 -0.0065562403 0 5913500 -0.006556258 -0.006556258 -2.905516e-06 9.3473449e-06 -1.0353435e-05 -7.710458e-06 -0.006556258 0 5913600 -0.0065562671 -0.0065562671 -2.8133454e-06 -2.4416945e-06 -5.179884e-06 -8.1845769e-07 -0.0065562671 0 5913700 -0.0065562759 -0.0065562759 -2.7362428e-06 -2.4139464e-06 -5.0522136e-06 -7.4256855e-07 -0.0065562759 0 5913800 -0.0065562843 -0.0065562843 -2.6620186e-06 -2.3624296e-06 -4.9488546e-06 -6.7477147e-07 -0.0065562843 0 5913900 -0.0065562924 -0.0065562924 -2.5905382e-06 -2.3122275e-06 -4.848042e-06 -6.1134511e-07 -0.0065562924 0 5914000 -0.0065563003 -0.0065563003 -2.5216799e-06 -2.2633625e-06 -4.7496481e-06 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5923100 -0.0065565683 -0.0065565683 -4.9095757e-07 -5.0673849e-07 -1.0638525e-06 9.7718255e-08 -0.0065565683 0 5923200 -0.0065565696 -0.0065565696 -4.8516976e-07 -5.0070119e-07 -1.050916e-06 9.61079e-08 -0.0065565696 0 5923300 -0.0065565708 -0.0065565708 -4.7949311e-07 -4.9477707e-07 -1.0382243e-06 9.4522001e-08 -0.0065565708 0 5923400 -0.006556572 -0.006556572 -4.7392483e-07 -4.8896354e-07 -1.0257716e-06 9.29607e-08 -0.006556572 0 5923405 -0.0065565721 -0.0065565721 -4.736492e-07 -4.8867572e-07 -1.0251552e-06 9.2883288e-08 -0.0065565721 0 Loop time of 43.6496 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655624026197 -0.00655657205895 -0.006556572071 Force two-norm initial, final = 3.92271e-05 3.47001e-06 Force max component initial, final = 3.69803e-05 8.43013e-07 Final line search alpha, max atom move = 1 8.43013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.32 Output | 0.0033703 | 0.0033703 | 0.0033703 | 0.0 | 0.01 Modify | 0.08832 | 0.08832 | 0.08832 | 0.0 | 0.20 Other | | 3.031 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5923405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5923405 -0.0065595621 -0.0065595621 -0.0041084758 0.0024160015 -0.0014023213 -0.013339108 -0.0065595621 0 5923500 -0.0065595789 -0.0065595789 -2.6165642e-06 9.8448172e-06 -9.8847947e-06 -7.8097152e-06 -0.0065595789 0 5923600 -0.0065595881 -0.0065595881 -2.534294e-06 -8.9703266e-07 -5.5111323e-06 -1.1947171e-06 -0.0065595881 0 5923700 -0.0065595969 -0.0065595969 -2.4659912e-06 -8.9781854e-07 -5.3822756e-06 -1.1178795e-06 -0.0065595969 0 5923800 -0.0065596055 -0.0065596055 -2.4002622e-06 -8.7672858e-07 -5.275168e-06 -1.04889e-06 -0.0065596055 0 5923900 -0.0065596137 -0.0065596137 -2.3369829e-06 -8.5629057e-07 -5.1706365e-06 -9.8402154e-07 -0.0065596137 0 5924000 -0.0065596217 -0.0065596217 -2.2760436e-06 -8.3653364e-07 -5.068562e-06 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-0.006559914 -4.8697076e-07 -2.0266642e-07 -1.2102663e-06 -4.7979605e-08 -0.006559914 0 5933100 -0.0065599155 -0.0065599155 -4.8165201e-07 -2.0054246e-07 -1.1961214e-06 -4.8292179e-08 -0.0065599155 0 5933200 -0.006559917 -0.006559917 -4.7643265e-07 -1.9845635e-07 -1.1822406e-06 -4.8600994e-08 -0.006559917 0 5933300 -0.0065599185 -0.0065599185 -4.713102e-07 -1.9640721e-07 -1.1686179e-06 -4.8905468e-08 -0.0065599185 0 5933400 -0.00655992 -0.00655992 -4.6628224e-07 -1.9439417e-07 -1.1552475e-06 -4.9205075e-08 -0.00655992 0 5933405 -0.0065599201 -0.0065599201 -4.6603328e-07 -1.9429444e-07 -1.1545855e-06 -4.9219918e-08 -0.0065599201 0 Loop time of 43.7456 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655956207042 -0.00655992007319 -0.00655992008792 Force two-norm initial, final = 3.73208e-05 3.83665e-06 Force max component initial, final = 3.52469e-05 9.09845e-07 Final line search alpha, max atom move = 1 9.09845e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.838 | 39.838 | 39.838 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88099 | 0.88099 | 0.88099 | 0.0 | 2.01 Output | 0.0034015 | 0.0034015 | 0.0034015 | 0.0 | 0.01 Modify | 0.027142 | 0.027142 | 0.027142 | 0.0 | 0.06 Other | | 2.996 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5933405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5933405 -0.0065625087 -0.0065625087 -0.0035059643 0.0021015589 -0.0012440306 -0.011375421 -0.0065625087 0 5933500 -0.006562522 -0.006562522 -2.0569586e-06 1.0021547e-05 -9.2707654e-06 -6.9216576e-06 -0.006562522 0 5933600 -0.0065625298 -0.0065625298 -1.993567e-06 4.9783568e-07 -5.3109485e-06 -1.1675881e-06 -0.0065625298 0 5933700 -0.0065625373 -0.0065625373 -1.9419293e-06 4.7146842e-07 -5.1901889e-06 -1.1070675e-06 -0.0065625373 0 5933800 -0.0065625445 -0.0065625445 -1.8922391e-06 4.6519599e-07 -5.088872e-06 -1.0530413e-06 -0.0065625445 0 5933900 -0.0065625516 -0.0065625516 -1.8443988e-06 4.5890937e-07 -4.9899808e-06 -1.002125e-06 -0.0065625516 0 5934000 -0.0065625584 -0.0065625584 -1.7983252e-06 4.5256987e-07 -4.8934067e-06 -9.5413883e-07 -0.0065625584 0 5934100 -0.006562565 -0.006562565 -1.7539394e-06 4.4619001e-07 -4.7990923e-06 -9.0891586e-07 -0.006562565 0 5934200 -0.0065625715 -0.0065625715 -1.7111663e-06 4.3978154e-07 -4.7069818e-06 -8.6629863e-07 -0.0065625715 0 5934300 -0.0065625777 -0.0065625777 -1.6699347e-06 4.3335525e-07 -4.6170208e-06 -8.2613858e-07 -0.0065625777 0 5934400 -0.0065625838 -0.0065625838 -1.6301769e-06 4.2692116e-07 -4.5291563e-06 -7.8829556e-07 -0.0065625838 0 5934500 -0.0065625897 -0.0065625897 -1.5918285e-06 4.2048846e-07 -4.4433366e-06 -7.5263733e-07 -0.0065625897 0 5934600 -0.0065625954 -0.0065625954 -1.5548283e-06 4.140656e-07 -4.3595115e-06 -7.1903915e-07 -0.0065625954 0 5934700 -0.006562601 -0.006562601 -1.5191183e-06 4.0766037e-07 -4.2776318e-06 -6.8738331e-07 -0.006562601 0 5934800 -0.0065626064 -0.0065626064 -1.4846429e-06 4.0127988e-07 -4.1976499e-06 -6.5755874e-07 -0.0065626064 0 5934900 -0.0065626117 -0.0065626117 -1.4513497e-06 3.9493065e-07 -4.1195192e-06 -6.294607e-07 -0.0065626117 0 5935000 -0.0065626169 -0.0065626169 -1.4191886e-06 3.8861865e-07 -4.0431942e-06 -6.029903e-07 -0.0065626169 0 5935100 -0.0065626219 -0.0065626219 -1.3881119e-06 3.8234928e-07 -3.9686306e-06 -5.7805432e-07 -0.0065626219 0 5935200 -0.0065626268 -0.0065626268 -1.3580742e-06 3.7612751e-07 -3.8957854e-06 -5.5456474e-07 -0.0065626268 0 5935300 -0.0065626316 -0.0065626316 -1.3290324e-06 3.699578e-07 -3.8246165e-06 -5.3243853e-07 -0.0065626316 0 5935400 -0.0065626362 -0.0065626362 -1.3009453e-06 3.6384419e-07 -3.7550828e-06 -5.1159738e-07 -0.0065626362 0 5935500 -0.0065626408 -0.0065626408 -1.2737738e-06 3.5779034e-07 -3.6871443e-06 -4.9196737e-07 -0.0065626408 0 5935600 -0.0065626452 -0.0065626452 -1.2474805e-06 3.5179952e-07 -3.6207621e-06 -4.7347879e-07 -0.0065626452 0 5935700 -0.0065626496 -0.0065626496 -1.2220298e-06 3.4587465e-07 -3.5558981e-06 -4.5606587e-07 -0.0065626496 0 5935800 -0.0065626538 -0.0065626538 -1.1973878e-06 3.4001833e-07 -3.4925153e-06 -4.3966653e-07 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-0.0065628348 -0.0065628348 -4.2864578e-07 1.0010526e-07 -1.2179393e-06 -1.6810329e-07 -0.0065628348 0 5943200 -0.0065628364 -0.0065628364 -4.2448964e-07 9.8666385e-08 -1.2046049e-06 -1.6753035e-07 -0.0065628364 0 5943300 -0.006562838 -0.006562838 -4.2040687e-07 9.7256483e-08 -1.1915143e-06 -1.6696283e-07 -0.006562838 0 5943400 -0.0065628396 -0.0065628396 -4.1639568e-07 9.5874907e-08 -1.1786617e-06 -1.6640023e-07 -0.0065628396 0 5943405 -0.0065628397 -0.0065628397 -4.1619697e-07 9.5806564e-08 -1.1780253e-06 -1.6637223e-07 -0.0065628397 0 Loop time of 43.7795 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656250866661 -0.00656283964774 -0.00656283966335 Force two-norm initial, final = 3.20225e-05 3.95172e-06 Force max component initial, final = 3.00481e-05 9.07552e-07 Final line search alpha, max atom move = 1 9.07552e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.494 | 39.494 | 39.494 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0556 | 1.0556 | 1.0556 | 0.0 | 2.41 Output | 0.0035055 | 0.0035055 | 0.0035055 | 0.0 | 0.01 Modify | 0.072049 | 0.072049 | 0.072049 | 0.0 | 0.16 Other | | 3.154 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5943405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5943405 -0.0065646898 -0.0065646898 -0.0024722664 0.0015467655 -0.00093813561 -0.0080254291 -0.0065646898 0 5943500 -0.0065646977 -0.0065646977 -1.3358602e-06 8.2593917e-06 -7.4001134e-06 -4.8668589e-06 -0.0065646977 0 5943600 -0.0065647028 -0.0065647028 -1.2968783e-06 1.1936547e-06 -4.3365428e-06 -7.4774662e-07 -0.0065647028 0 5943700 -0.0065647078 -0.0065647078 -1.2665276e-06 1.1571941e-06 -4.2405976e-06 -7.1617934e-07 -0.0065647078 0 5943800 -0.0065647126 -0.0065647126 -1.2372902e-06 1.1362162e-06 -4.1593684e-06 -6.8871853e-07 -0.0065647126 0 5943900 -0.0065647173 -0.0065647173 -1.2091075e-06 1.1156472e-06 -4.0801134e-06 -6.6285639e-07 -0.0065647173 0 5944000 -0.0065647219 -0.0065647219 -1.1819326e-06 1.0954461e-06 -4.0027466e-06 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-0.0065649348 0 5953100 -0.0065649363 -0.0065649363 -3.3990929e-07 2.6907096e-07 -1.0745049e-06 -2.1429399e-07 -0.0065649363 0 5953200 -0.0065649377 -0.0065649377 -3.3710145e-07 2.66019e-07 -1.0637829e-06 -2.1354041e-07 -0.0065649377 0 5953300 -0.0065649391 -0.0065649391 -3.3433909e-07 2.6302451e-07 -1.0532518e-06 -2.1278998e-07 -0.0065649391 0 5953400 -0.0065649405 -0.0065649405 -3.3162116e-07 2.600862e-07 -1.0429071e-06 -2.1204253e-07 -0.0065649405 0 5953405 -0.0065649406 -0.0065649406 -3.3148641e-07 2.5994073e-07 -1.0423947e-06 -2.1200523e-07 -0.0065649406 0 Loop time of 43.6392 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656468980382 -0.00656494058842 -0.00656494060246 Force two-norm initial, final = 2.29133e-05 3.74764e-06 Force max component initial, final = 2.11932e-05 8.17839e-07 Final line search alpha, max atom move = 1 8.17839e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.824 | 39.824 | 39.824 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81052 | 0.81052 | 0.81052 | 0.0 | 1.86 Output | 0.035993 | 0.035993 | 0.035993 | 0.0 | 0.08 Modify | 0.010777 | 0.010777 | 0.010777 | 0.0 | 0.02 Other | | 2.958 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5953405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5953405 -0.0065657199 -0.0065657199 -0.0010287911 0.00075931648 -0.000483942 -0.0033617478 -0.0065657199 0 5953500 -0.0065657226 -0.0065657226 -6.2585887e-07 4.2396388e-06 -4.1112751e-06 -2.0059404e-06 -0.0065657226 0 5953600 -0.0065657249 -0.0065657249 -6.1128551e-07 8.7333116e-07 -2.4484474e-06 -2.5874026e-07 -0.0065657249 0 5953700 -0.0065657272 -0.0065657272 -6.0089803e-07 8.500436e-07 -2.3990245e-06 -2.5371313e-07 -0.0065657272 0 5953800 -0.0065657294 -0.0065657294 -5.908364e-07 8.3452483e-07 -2.3569864e-06 -2.5004761e-07 -0.0065657294 0 5953900 -0.0065657316 -0.0065657316 -5.8108236e-07 8.1937779e-07 -2.3159844e-06 -2.4664045e-07 -0.0065657316 0 5954000 -0.0065657337 -0.0065657337 -5.7162354e-07 8.0457553e-07 -2.2759733e-06 -2.4347281e-07 -0.0065657337 0 5954100 -0.0065657359 -0.0065657359 -5.6244819e-07 7.9011043e-07 -2.2369269e-06 -2.4052816e-07 -0.0065657359 0 5954200 -0.006565738 -0.006565738 -5.535451e-07 7.759751e-07 -2.1988194e-06 -2.37791e-07 -0.006565738 0 5954300 -0.00656574 -0.00656574 -5.4490359e-07 7.6216218e-07 -2.1616261e-06 -2.352468e-07 -0.00656574 0 5954400 -0.006565742 -0.006565742 -5.365135e-07 7.4866448e-07 -2.1253229e-06 -2.3288205e-07 -0.006565742 0 5954500 -0.006565744 -0.006565744 -5.2836509e-07 7.3547492e-07 -2.0898862e-06 -2.30684e-07 -0.006565744 0 5954600 -0.006565746 -0.006565746 -5.2044911e-07 7.2258652e-07 -2.0552931e-06 -2.2864076e-07 -0.006565746 0 5954700 -0.006565748 -0.006565748 -5.1275671e-07 7.0999243e-07 -2.0215213e-06 -2.267412e-07 -0.006565748 0 5954800 -0.0065657499 -0.0065657499 -5.0527945e-07 6.9768592e-07 -1.9885493e-06 -2.2497492e-07 -0.0065657499 0 5954900 -0.0065657518 -0.0065657518 -4.9800927e-07 6.8566039e-07 -1.956356e-06 -2.2333217e-07 -0.0065657518 0 5955000 -0.0065657537 -0.0065657537 -4.9093846e-07 6.7390936e-07 -1.9249209e-06 -2.2180385e-07 -0.0065657537 0 5955100 -0.0065657556 -0.0065657556 -4.8405969e-07 6.6242644e-07 -1.894224e-06 -2.2038145e-07 -0.0065657556 0 5955200 -0.0065657574 -0.0065657574 -4.7736591e-07 6.512054e-07 -1.8642461e-06 -2.1905703e-07 -0.0065657574 0 5955300 -0.0065657592 -0.0065657592 -4.708504e-07 6.4024011e-07 -1.8349682e-06 -2.1782312e-07 -0.0065657592 0 5955400 -0.006565761 -0.006565761 -4.6450673e-07 6.2952458e-07 -1.806372e-06 -2.166728e-07 -0.006565761 0 5955500 -0.0065657628 -0.0065657628 -4.5832877e-07 6.1905291e-07 -1.7784396e-06 -2.1559959e-07 -0.0065657628 0 5955600 -0.0065657645 -0.0065657645 -4.5231063e-07 6.0881934e-07 -1.7511538e-06 -2.1459742e-07 -0.0065657645 0 5955700 -0.0065657663 -0.0065657663 -4.4644666e-07 5.9881825e-07 -1.7244976e-06 -2.1366063e-07 -0.0065657663 0 5955800 -0.006565768 -0.006565768 -4.4073149e-07 5.8904409e-07 -1.6984546e-06 -2.1278399e-07 -0.006565768 0 5955900 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-0.0065658335 -0.0065658335 -2.7877483e-07 3.1094402e-07 -9.5447298e-07 -1.9279553e-07 -0.0065658335 0 5960500 -0.0065658347 -0.0065658347 -2.7661735e-07 3.0741991e-07 -9.4488117e-07 -1.9239079e-07 -0.0065658347 0 5960600 -0.0065658359 -0.0065658359 -2.744955e-07 3.0396548e-07 -9.3546996e-07 -1.9198201e-07 -0.0065658359 0 5960700 -0.0065658371 -0.0065658371 -2.7240838e-07 3.0057906e-07 -9.2623502e-07 -1.9156919e-07 -0.0065658371 0 5960800 -0.0065658383 -0.0065658383 -2.7035514e-07 2.9725903e-07 -9.1717211e-07 -1.9115235e-07 -0.0065658383 0 5960900 -0.0065658395 -0.0065658395 -2.6833497e-07 2.9400381e-07 -9.0827717e-07 -1.9073154e-07 -0.0065658395 0 5961000 -0.0065658407 -0.0065658407 -2.6634704e-07 2.9081183e-07 -8.9954618e-07 -1.9030678e-07 -0.0065658407 0 5961100 -0.0065658418 -0.0065658418 -2.6439061e-07 2.876816e-07 -8.9097526e-07 -1.8987817e-07 -0.0065658418 0 5961200 -0.006565843 -0.006565843 -2.6246491e-07 2.8461163e-07 -8.8256063e-07 -1.8944572e-07 -0.006565843 0 5961300 -0.0065658442 -0.0065658442 -2.605692e-07 2.8160051e-07 -8.742986e-07 -1.890095e-07 -0.0065658442 0 5961400 -0.0065658453 -0.0065658453 -2.5870278e-07 2.7864684e-07 -8.6618557e-07 -1.8856961e-07 -0.0065658453 0 5961500 -0.0065658464 -0.0065658464 -2.5686497e-07 2.7574925e-07 -8.5821807e-07 -1.8812611e-07 -0.0065658464 0 5961600 -0.0065658476 -0.0065658476 -2.550551e-07 2.7290642e-07 -8.5039265e-07 -1.8767907e-07 -0.0065658476 0 5961700 -0.0065658487 -0.0065658487 -2.5327251e-07 2.7011707e-07 -8.4270604e-07 -1.8722858e-07 -0.0065658487 0 5961800 -0.0065658498 -0.0065658498 -2.5151659e-07 2.6737992e-07 -8.3515498e-07 -1.867747e-07 -0.0065658498 0 5961900 -0.006565851 -0.006565851 -2.4978672e-07 2.6469375e-07 -8.2773634e-07 -1.8631756e-07 -0.006565851 0 5962000 -0.0065658521 -0.0065658521 -2.480823e-07 2.6205739e-07 -8.2044705e-07 -1.8585724e-07 -0.0065658521 0 5962100 -0.0065658532 -0.0065658532 -2.4640277e-07 2.5946965e-07 -8.1328414e-07 -1.8539382e-07 -0.0065658532 0 5962200 -0.0065658543 -0.0065658543 -2.4474756e-07 2.5692941e-07 -8.0624468e-07 -1.8492741e-07 -0.0065658543 0 5962300 -0.0065658554 -0.0065658554 -2.4311613e-07 2.5443554e-07 -7.9932584e-07 -1.8445809e-07 -0.0065658554 0 5962400 -0.0065658565 -0.0065658565 -2.4150795e-07 2.5198699e-07 -7.9252488e-07 -1.8398596e-07 -0.0065658565 0 5962500 -0.0065658575 -0.0065658575 -2.3992251e-07 2.495827e-07 -7.858391e-07 -1.8351115e-07 -0.0065658575 0 5962600 -0.0065658586 -0.0065658586 -2.3835931e-07 2.4722164e-07 -7.7926588e-07 -1.830337e-07 -0.0065658586 0 5962700 -0.0065658597 -0.0065658597 -2.3681787e-07 2.4490282e-07 -7.7280268e-07 -1.8255376e-07 -0.0065658597 0 5962800 -0.0065658608 -0.0065658608 -2.3529772e-07 2.4262527e-07 -7.66447e-07 -1.8207141e-07 -0.0065658608 0 5962900 -0.0065658618 -0.0065658618 -2.3379838e-07 2.4038803e-07 -7.6019643e-07 -1.8158675e-07 -0.0065658618 0 5963000 -0.0065658629 -0.0065658629 -2.3231943e-07 2.3819019e-07 -7.5404861e-07 -1.8109988e-07 -0.0065658629 0 5963100 -0.0065658639 -0.0065658639 -2.3086043e-07 2.3603085e-07 -7.4800124e-07 -1.8061091e-07 -0.0065658639 0 5963200 -0.006565865 -0.006565865 -2.2942096e-07 2.3390912e-07 -7.4205207e-07 -1.8011992e-07 -0.006565865 0 5963300 -0.006565866 -0.006565866 -2.280006e-07 2.3182415e-07 -7.3619893e-07 -1.7962702e-07 -0.006565866 0 5963400 -0.0065658671 -0.0065658671 -2.2659895e-07 2.2977512e-07 -7.3043967e-07 -1.7913231e-07 -0.0065658671 0 5963405 -0.0065658671 -0.0065658671 -2.2652935e-07 2.296736e-07 -7.3015414e-07 -1.7910752e-07 -0.0065658671 0 Loop time of 43.5781 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656571991027 -0.00656586710504 -0.00656586711538 Force two-norm initial, final = 1.03857e-05 3.21549e-06 Force max component initial, final = 8.87582e-06 6.33602e-07 Final line search alpha, max atom move = 1 6.33602e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.39 Output | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Modify | 0.071927 | 0.071927 | 0.071927 | 0.0 | 0.17 Other | | 3.113 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5963405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5963405 -0.006565348 -0.006565348 0.00068543562 -0.00019359574 7.5384833e-05 0.0021745178 -0.006565348 0 5963500 -0.0065653492 -0.0065653492 -9.4270021e-08 -1.3108675e-06 2.9533381e-07 7.3272358e-07 -0.0065653492 0 5963600 -0.0065653501 -0.0065653501 -9.7698853e-08 -1.3623255e-07 1.7823852e-07 -3.3510252e-07 -0.0065653501 0 5963700 -0.006565351 -0.006565351 -9.8880884e-08 -1.2713094e-07 1.5981299e-07 -3.293247e-07 -0.006565351 0 5963800 -0.006565352 -0.006565352 -1.0002912e-07 -1.2034058e-07 1.4344165e-07 -3.2318843e-07 -0.006565352 0 5963900 -0.0065653529 -0.0065653529 -1.0114536e-07 -1.1377651e-07 1.2760505e-07 -3.1726462e-07 -0.0065653529 0 5964000 -0.0065653538 -0.0065653538 -1.0222956e-07 -1.0742624e-07 1.1228206e-07 -3.1154448e-07 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-1.2828856e-07 -0.0065654196 0 5973100 -0.0065654202 -0.0065654202 -1.1772046e-07 6.8547202e-08 -2.9409685e-07 -1.2761175e-07 -0.0065654202 0 5973200 -0.0065654208 -0.0065654208 -1.1748281e-07 6.8743879e-08 -2.9424766e-07 -1.2694465e-07 -0.0065654208 0 5973300 -0.0065654214 -0.0065654214 -1.1724301e-07 6.8929452e-08 -2.9437147e-07 -1.2628702e-07 -0.0065654214 0 5973400 -0.006565422 -0.006565422 -1.1700116e-07 6.910428e-08 -2.9446916e-07 -1.2563862e-07 -0.006565422 0 5973405 -0.006565422 -0.006565422 -1.1698902e-07 6.9112747e-08 -2.9447337e-07 -1.2560644e-07 -0.006565422 0 Loop time of 43.6303 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656534804969 -0.00656542202376 -0.00656542202981 Force two-norm initial, final = 6.54659e-06 2.45974e-06 Force max component initial, final = 5.74073e-06 4.80701e-07 Final line search alpha, max atom move = 1 4.80701e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.395 | 39.395 | 39.395 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84393 | 0.84393 | 0.84393 | 0.0 | 1.93 Output | 0.040114 | 0.040114 | 0.040114 | 0.0 | 0.09 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.28 Other | | 3.231 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5973405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5973405 -0.0065635816 -0.0065635816 0.0024189934 -0.0011833571 0.00065182335 0.0077885138 -0.0065635816 0 5973500 -0.0065635864 -0.0065635864 2.1536582e-07 -6.606747e-06 4.9782212e-06 2.2746233e-06 -0.0065635864 0 5973600 -0.0065635886 -0.0065635886 2.0324263e-07 -8.4778719e-07 2.9908134e-06 -1.5332983e-06 -0.0065635886 0 5973700 -0.0065635907 -0.0065635907 2.0188354e-07 -8.097944e-07 2.8938774e-06 -1.4784324e-06 -0.0065635907 0 5973800 -0.0065635927 -0.0065635927 2.0022895e-07 -7.844155e-07 2.8091392e-06 -1.4240369e-06 -0.0065635927 0 5973900 -0.0065635946 -0.0065635946 1.9829881e-07 -7.59975e-07 2.7270234e-06 -1.3721519e-06 -0.0065635946 0 5974000 -0.0065635964 -0.0065635964 1.9612203e-07 -7.3640543e-07 2.6474175e-06 -1.322646e-06 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-0.0065636537 0 5983200 -0.006563654 -0.006563654 -1.2364895e-08 -5.9246597e-08 1.6708182e-07 -1.449299e-07 -0.006563654 0 5983300 -0.0065636544 -0.0065636544 -1.3118181e-08 -5.7746479e-08 1.6119306e-07 -1.4280112e-07 -0.0065636544 0 5983400 -0.0065636547 -0.0065636547 -1.3852713e-08 -5.6283135e-08 1.5544888e-07 -1.4072388e-07 -0.0065636547 0 5983405 -0.0065636547 -0.0065636547 -1.3888957e-08 -5.6210917e-08 1.5516539e-07 -1.4062135e-07 -0.0065636547 0 Loop time of 43.8737 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656358158798 -0.00656365467684 -0.00656365467996 Force two-norm initial, final = 2.14289e-05 1.76492e-06 Force max component initial, final = 2.05623e-05 3.53618e-07 Final line search alpha, max atom move = 1 3.53618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.767 | 39.767 | 39.767 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0406 | 1.0406 | 1.0406 | 0.0 | 2.37 Output | 0.0034294 | 0.0034294 | 0.0034294 | 0.0 | 0.01 Modify | 0.051737 | 0.051737 | 0.051737 | 0.0 | 0.12 Other | | 3.011 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5983405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5983405 -0.0065609452 -0.0065609452 0.0035320146 -0.002143696 0.00078766363 0.011952076 -0.0065609452 0 5983500 -0.0065609569 -0.0065609569 4.0921832e-07 -9.2208053e-06 8.4325977e-06 2.0158626e-06 -0.0065609569 0 5983600 -0.0065609623 -0.0065609623 3.9538716e-07 -3.2107518e-07 5.2456142e-06 -3.7383776e-06 -0.0065609623 0 5983700 -0.0065609675 -0.0065609675 4.0024047e-07 -2.8884482e-07 5.0809103e-06 -3.5913441e-06 -0.0065609675 0 5983800 -0.0065609723 -0.0065609723 4.0396878e-07 -2.7544693e-07 4.9359262e-06 -3.448573e-06 -0.0065609723 0 5983900 -0.0065609769 -0.0065609769 4.0665524e-07 -2.6283542e-07 4.7956335e-06 -3.3128324e-06 -0.0065609769 0 5984000 -0.0065609813 -0.0065609813 4.0839384e-07 -2.5091876e-07 4.6598273e-06 -3.183727e-06 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-3.9622587e-07 -0.0065610756 0 5991400 -0.0065610759 -0.0065610759 1.1203959e-07 -2.4379554e-08 7.4865846e-07 -3.8816014e-07 -0.0065610759 0 5991500 -0.0065610762 -0.0065610762 1.0966558e-07 -2.3892629e-08 7.3320584e-07 -3.8031647e-07 -0.0065610762 0 5991600 -0.0065610766 -0.0065610766 1.0734361e-07 -2.3420478e-08 7.1813869e-07 -3.7268738e-07 -0.0065610766 0 5991700 -0.0065610769 -0.0065610769 1.0507255e-07 -2.2962549e-08 7.034459e-07 -3.652657e-07 -0.0065610769 0 5991800 -0.0065610772 -0.0065610772 1.0285129e-07 -2.2518322e-08 6.8911667e-07 -3.5804449e-07 -0.0065610772 0 5991900 -0.0065610776 -0.0065610776 1.0067872e-07 -2.20873e-08 6.751406e-07 -3.5101715e-07 -0.0065610776 0 5992000 -0.0065610779 -0.0065610779 9.8553758e-08 -2.166899e-08 6.6150755e-07 -3.4417729e-07 -0.0065610779 0 5992100 -0.0065610782 -0.0065610782 9.6475351e-08 -2.1262928e-08 6.4820776e-07 -3.3751878e-07 -0.0065610782 0 5992200 -0.0065610785 -0.0065610785 9.4442449e-08 -2.0868678e-08 6.3523174e-07 -3.3103571e-07 -0.0065610785 0 5992300 -0.0065610788 -0.0065610788 9.2454019e-08 -2.0485808e-08 6.2257029e-07 -3.2472242e-07 -0.0065610788 0 5992400 -0.0065610791 -0.0065610791 9.0509038e-08 -2.0113938e-08 6.1021453e-07 -3.1857348e-07 -0.0065610791 0 5992500 -0.0065610794 -0.0065610794 8.8606518e-08 -1.9752652e-08 5.9815582e-07 -3.1258361e-07 -0.0065610794 0 5992600 -0.0065610797 -0.0065610797 8.6745491e-08 -1.9401592e-08 5.8638582e-07 -3.0674775e-07 -0.0065610797 0 5992700 -0.00656108 -0.00656108 8.4924994e-08 -1.9060392e-08 5.7489642e-07 -3.0106105e-07 -0.00656108 0 5992800 -0.0065610802 -0.0065610802 8.314408e-08 -1.8728719e-08 5.6367979e-07 -2.9551883e-07 -0.0065610802 0 5992900 -0.0065610805 -0.0065610805 8.140183e-08 -1.8406249e-08 5.5272832e-07 -2.9011658e-07 -0.0065610805 0 5993000 -0.0065610808 -0.0065610808 7.9697345e-08 -1.8092654e-08 5.4203462e-07 -2.8484994e-07 -0.0065610808 0 5993100 -0.0065610811 -0.0065610811 7.8029735e-08 -1.7787642e-08 5.3159156e-07 -2.7971471e-07 -0.0065610811 0 5993200 -0.0065610813 -0.0065610813 7.6398137e-08 -1.7490927e-08 5.2139223e-07 -2.7470689e-07 -0.0065610813 0 5993300 -0.0065610816 -0.0065610816 7.4801703e-08 -1.7202226e-08 5.1142991e-07 -2.6982258e-07 -0.0065610816 0 5993400 -0.0065610818 -0.0065610818 7.3239597e-08 -1.6921261e-08 5.0169807e-07 -2.6505802e-07 -0.0065610818 0 5993405 -0.0065610818 -0.0065610818 7.3162381e-08 -1.6907411e-08 5.0121742e-07 -2.6482287e-07 -0.0065610818 0 Loop time of 45.8838 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656094523372 -0.00656108184198 -0.00656108184452 Force two-norm initial, final = 3.30397e-05 1.59362e-06 Force max component initial, final = 3.15592e-05 2.6204e-07 Final line search alpha, max atom move = 1 2.6204e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.527 | 41.527 | 41.527 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1135 | 1.1135 | 1.1135 | 0.0 | 2.43 Output | 0.023776 | 0.023776 | 0.023776 | 0.0 | 0.05 Modify | 0.072255 | 0.072255 | 0.072255 | 0.0 | 0.16 Other | | 3.148 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5993405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5993405 -0.006557399 -0.006557399 0.0048895651 -0.0026850674 0.0014581171 0.015895645 -0.006557399 0 5993500 -0.0065574192 -0.0065574192 6.2846839e-07 -1.0279857e-05 1.1334806e-05 8.3045677e-07 -0.0065574192 0 5993600 -0.0065574284 -0.0065574284 6.1035348e-07 1.5386905e-06 6.6886788e-06 -6.3963089e-06 -0.0065574284 0 5993700 -0.0065574371 -0.0065574371 6.200675e-07 1.5246328e-06 6.4757895e-06 -6.1402198e-06 -0.0065574371 0 5993800 -0.0065574454 -0.0065574454 6.2781413e-07 1.487132e-06 6.2898852e-06 -5.8935748e-06 -0.0065574454 0 5993900 -0.0065574532 -0.0065574532 6.3374912e-07 1.4504395e-06 6.1102319e-06 -5.6594241e-06 -0.0065574532 0 5994000 -0.0065574606 -0.0065574606 6.380391e-07 1.4146113e-06 5.9365446e-06 -5.4370386e-06 -0.0065574606 0 5994100 -0.0065574677 -0.0065574677 6.4083741e-07 1.3796394e-06 5.7686065e-06 -5.2257337e-06 -0.0065574677 0 5994200 -0.0065574743 -0.0065574743 6.4228523e-07 1.3455143e-06 5.6062097e-06 -5.0248683e-06 -0.0065574743 0 5994300 -0.0065574807 -0.0065574807 6.4251239e-07 1.3122257e-06 5.4491542e-06 -4.8338427e-06 -0.0065574807 0 5994400 -0.0065574867 -0.0065574867 6.4163829e-07 1.2797621e-06 5.2972477e-06 -4.6520948e-06 -0.0065574867 0 5994500 -0.0065574925 -0.0065574925 6.3977272e-07 1.2481112e-06 5.1503055e-06 -4.4790985e-06 -0.0065574925 0 5994600 -0.0065574979 -0.0065574979 6.3701654e-07 1.2172602e-06 5.0081499e-06 -4.3143604e-06 -0.0065574979 0 5994700 -0.0065575031 -0.0065575031 6.3346242e-07 1.1871954e-06 4.8706101e-06 -4.1574183e-06 -0.0065575031 0 5994800 -0.0065575081 -0.0065575081 6.2919544e-07 1.157903e-06 4.7375219e-06 -4.0078385e-06 -0.0065575081 0 5994900 -0.0065575128 -0.0065575128 6.2429368e-07 1.1293684e-06 4.6087272e-06 -3.8652145e-06 -0.0065575128 0 5995000 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-1.6182921e-06 -0.006557588 0 5997800 -0.0065575895 -0.0065575895 3.984452e-07 5.6478766e-07 2.2062377e-06 -1.5756898e-06 -0.0065575895 0 5997900 -0.006557591 -0.006557591 3.9107191e-07 5.5225791e-07 2.1555646e-06 -1.5346068e-06 -0.006557591 0 5998000 -0.0065575924 -0.0065575924 3.8381646e-07 5.4006813e-07 2.1063575e-06 -1.4949763e-06 -0.0065575924 0 5998100 -0.0065575938 -0.0065575938 3.7668067e-07 5.2820858e-07 2.0585686e-06 -1.4567352e-06 -0.0065575938 0 5998200 -0.0065575951 -0.0065575951 3.6966596e-07 5.1666975e-07 2.0121517e-06 -1.4198235e-06 -0.0065575951 0 5998300 -0.0065575964 -0.0065575964 3.6277339e-07 5.054424e-07 1.967062e-06 -1.3841843e-06 -0.0065575964 0 5998400 -0.0065575976 -0.0065575976 3.5600363e-07 4.9451753e-07 1.9232568e-06 -1.3497634e-06 -0.0065575976 0 5998500 -0.0065575988 -0.0065575988 3.4935707e-07 4.838864e-07 1.8806943e-06 -1.3165095e-06 -0.0065575988 0 5998600 -0.0065576 -0.0065576 3.4283379e-07 4.7354048e-07 1.8393346e-06 -1.2843737e-06 -0.0065576 0 5998700 -0.0065576011 -0.0065576011 3.3643362e-07 4.6347151e-07 1.7991389e-06 -1.2533096e-06 -0.0065576011 0 5998800 -0.0065576022 -0.0065576022 3.3015617e-07 4.5367143e-07 1.76007e-06 -1.2232729e-06 -0.0065576022 0 5998900 -0.0065576033 -0.0065576033 3.2400084e-07 4.4413245e-07 1.7220918e-06 -1.1942217e-06 -0.0065576033 0 5999000 -0.0065576044 -0.0065576044 3.1796683e-07 4.3484695e-07 1.6851695e-06 -1.1661159e-06 -0.0065576044 0 5999100 -0.0065576054 -0.0065576054 3.1205322e-07 4.2580758e-07 1.6492696e-06 -1.1389175e-06 -0.0065576054 0 5999200 -0.0065576064 -0.0065576064 3.0625887e-07 4.1700714e-07 1.6143595e-06 -1.1125901e-06 -0.0065576064 0 5999300 -0.0065576074 -0.0065576074 3.0058256e-07 4.0843868e-07 1.5804081e-06 -1.0870991e-06 -0.0065576074 0 5999400 -0.0065576083 -0.0065576083 2.9502298e-07 4.0009545e-07 1.5473851e-06 -1.0624116e-06 -0.0065576083 0 5999500 -0.0065576092 -0.0065576092 2.8957864e-07 3.9197088e-07 1.5152613e-06 -1.0384962e-06 -0.0065576092 0 5999600 -0.0065576101 -0.0065576101 2.8424804e-07 3.8405861e-07 1.4840084e-06 -1.0153229e-06 -0.0065576101 0 5999700 -0.006557611 -0.006557611 2.7902956e-07 3.7635244e-07 1.4535993e-06 -9.928631e-07 -0.006557611 0 5999800 -0.0065576119 -0.0065576119 2.7392154e-07 3.6884638e-07 1.4240077e-06 -9.7108946e-07 -0.0065576119 0 5999900 -0.0065576127 -0.0065576127 2.6892225e-07 3.6153461e-07 1.3952081e-06 -9.4997595e-07 -0.0065576127 0 6000000 -0.0065576135 -0.0065576135 2.6402992e-07 3.5441147e-07 1.367176e-06 -9.2949768e-07 -0.0065576135 0 6000100 -0.0065576143 -0.0065576143 2.5924273e-07 3.4747147e-07 1.3398876e-06 -9.0963086e-07 -0.0065576143 0 6000200 -0.0065576151 -0.0065576151 2.5455887e-07 3.4070932e-07 1.31332e-06 -8.9035275e-07 -0.0065576151 0 6000300 -0.0065576159 -0.0065576159 2.4997645e-07 3.3411983e-07 1.2874512e-06 -8.7164166e-07 -0.0065576159 0 6000400 -0.0065576166 -0.0065576166 2.4549361e-07 3.2769802e-07 1.2622596e-06 -8.5347678e-07 -0.0065576166 0 6000500 -0.0065576173 -0.0065576173 2.4110845e-07 3.2143901e-07 1.2377246e-06 -8.3583824e-07 -0.0065576173 0 6000600 -0.006557618 -0.006557618 2.3681908e-07 3.1533811e-07 1.2138262e-06 -8.1870702e-07 -0.006557618 0 6000700 -0.0065576187 -0.0065576187 2.3262361e-07 3.0939075e-07 1.190545e-06 -8.0206491e-07 -0.0065576187 0 6000800 -0.0065576194 -0.0065576194 2.2852013e-07 3.0359248e-07 1.1678624e-06 -7.8589449e-07 -0.0065576194 0 6000900 -0.0065576201 -0.0065576201 2.2450677e-07 2.9793904e-07 1.1457603e-06 -7.7017905e-07 -0.0065576201 0 6001000 -0.0065576207 -0.0065576207 2.2058163e-07 2.9242623e-07 1.1242213e-06 -7.5490261e-07 -0.0065576207 0 6001100 -0.0065576214 -0.0065576214 2.1674285e-07 2.8705004e-07 1.1032284e-06 -7.4004984e-07 -0.0065576214 0 6001200 -0.006557622 -0.006557622 2.1298859e-07 2.8180654e-07 1.0827653e-06 -7.2560603e-07 -0.006557622 0 6001300 -0.0065576226 -0.0065576226 2.0931701e-07 2.7669193e-07 1.0628162e-06 -7.1155711e-07 -0.0065576226 0 6001400 -0.0065576232 -0.0065576232 2.0572629e-07 2.7170252e-07 1.0433659e-06 -6.9788955e-07 -0.0065576232 0 6001500 -0.0065576238 -0.0065576238 2.0221463e-07 2.6683476e-07 1.0243995e-06 -6.845904e-07 -0.0065576238 0 6001600 -0.0065576244 -0.0065576244 1.9878027e-07 2.6208516e-07 1.0059029e-06 -6.7164721e-07 -0.0065576244 0 6001700 -0.006557625 -0.006557625 1.9542147e-07 2.5745039e-07 9.8786204e-07 -6.5904802e-07 -0.006557625 0 6001800 -0.0065576255 -0.0065576255 1.9213649e-07 2.5292718e-07 9.7026369e-07 -6.4678139e-07 -0.0065576255 0 6001900 -0.0065576261 -0.0065576261 1.8892365e-07 2.4851237e-07 9.5309487e-07 -6.3483628e-07 -0.0065576261 0 6002000 -0.0065576266 -0.0065576266 1.8578129e-07 2.4420292e-07 9.3634306e-07 -6.2320211e-07 -0.0065576266 0 6002100 -0.0065576271 -0.0065576271 1.8270775e-07 2.3999584e-07 9.1999614e-07 -6.1186872e-07 -0.0065576271 0 6002200 -0.0065576276 -0.0065576276 1.7970143e-07 2.3588826e-07 9.0404238e-07 -6.0082634e-07 -0.0065576276 0 6002300 -0.0065576281 -0.0065576281 1.7676076e-07 2.3187738e-07 8.8847043e-07 -5.9006555e-07 -0.0065576281 0 6002400 -0.0065576286 -0.0065576286 1.7388417e-07 2.2796052e-07 8.7326931e-07 -5.7957732e-07 -0.0065576286 0 6002500 -0.0065576291 -0.0065576291 1.7107015e-07 2.2413504e-07 8.5842838e-07 -5.6935297e-07 -0.0065576291 0 6002600 -0.0065576296 -0.0065576296 1.6831721e-07 2.203984e-07 8.4393734e-07 -5.5938411e-07 -0.0065576296 0 6002700 -0.0065576301 -0.0065576301 1.6562388e-07 2.1674812e-07 8.2978623e-07 -5.4966272e-07 -0.0065576301 0 6002800 -0.0065576306 -0.0065576306 1.6298874e-07 2.1318183e-07 8.159654e-07 -5.4018101e-07 -0.0065576306 0 6002900 -0.006557631 -0.006557631 1.6041037e-07 2.0969719e-07 8.024655e-07 -5.3093157e-07 -0.006557631 0 6003000 -0.0065576315 -0.0065576315 1.5788742e-07 2.0629196e-07 7.8927747e-07 -5.2190717e-07 -0.0065576315 0 6003100 -0.0065576319 -0.0065576319 1.5541854e-07 2.0296396e-07 7.7639256e-07 -5.1310089e-07 -0.0065576319 0 6003200 -0.0065576323 -0.0065576323 1.5300242e-07 1.9971106e-07 7.6380229e-07 -5.045061e-07 -0.0065576323 0 6003300 -0.0065576328 -0.0065576328 1.5063778e-07 1.9653124e-07 7.5149843e-07 -4.9611633e-07 -0.0065576328 0 6003400 -0.0065576332 -0.0065576332 1.4832337e-07 1.9342248e-07 7.3947301e-07 -4.8792538e-07 -0.0065576332 0 6003405 -0.0065576332 -0.0065576332 1.4820894e-07 1.9326888e-07 7.3887891e-07 -4.8752095e-07 -0.0065576332 0 Loop time of 46.6213 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655739895947 -0.00655763319036 -0.00655763319451 Force two-norm initial, final = 4.39197e-05 2.03717e-06 Force max component initial, final = 4.19816e-05 4.80851e-07 Final line search alpha, max atom move = 1 4.80851e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0878 | 1.0878 | 1.0878 | 0.0 | 2.33 Output | 0.0034513 | 0.0034513 | 0.0034513 | 0.0 | 0.01 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.28 Other | | 3.171 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6003405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6003405 -0.0065537399 -0.0065537399 0.0052082312 -0.0034493516 0.0016087619 0.017465283 -0.0065537399 0 6003500 -0.006553765 -0.006553765 9.2294548e-07 -9.470116e-06 1.2954549e-05 -7.1559652e-07 -0.006553765 0 6003600 -0.0065537766 -0.0065537766 8.9638928e-07 4.0561387e-06 7.0786633e-06 -8.4456342e-06 -0.0065537766 0 6003700 -0.0065537876 -0.0065537876 9.0304556e-07 3.9702902e-06 6.8493159e-06 -8.1104694e-06 -0.0065537876 0 6003800 -0.006553798 -0.006553798 9.0745263e-07 3.8596839e-06 6.6515737e-06 -7.7888996e-06 -0.006553798 0 6003900 -0.0065538079 -0.0065538079 9.0980546e-07 3.7525217e-06 6.4606375e-06 -7.4837428e-06 -0.0065538079 0 6003943 -0.0065538119 -0.0065538119 9.102307e-07 3.708535e-06 6.382392e-06 -7.3602349e-06 -0.0065538119 0 Loop time of 2.56729 on 1 procs for 538 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655373991525 -0.00655381191624 -0.00655381191624 Force two-norm initial, final = 4.856e-05 9.70622e-06 Force max component initial, final = 4.61418e-05 3.35513e-06 Final line search alpha, max atom move = 0.5 1.67757e-06 Iterations, force evaluations = 538 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3016 | 2.3016 | 2.3016 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050475 | 0.050475 | 0.050475 | 0.0 | 1.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.02 Other | | 0.2144 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6003943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6003943 -0.0065492767 -0.0065492767 0.0061127168 -0.0031526187 0.0018837581 0.019607011 -0.0065492767 0 6004000 -0.0065493167 -0.0065493167 2.3948235e-06 -0.00015491561 2.2720626e-05 0.00013937946 -0.0065493167 0 6004100 -0.0065493561 -0.0065493561 2.9660446e-07 1.1551355e-05 1.284452e-05 -2.3506062e-05 -0.0065493561 0 6004200 -0.0065493932 -0.0065493932 4.0749829e-07 1.1454345e-05 1.2236179e-05 -2.246803e-05 -0.0065493932 0 6004300 -0.0065494281 -0.0065494281 5.0654432e-07 1.1095057e-05 1.1850236e-05 -2.142566e-05 -0.0065494281 0 6004400 -0.006549461 -0.006549461 5.9446699e-07 1.07484e-05 1.1479287e-05 -2.0444286e-05 -0.006549461 0 6004500 -0.0065494921 -0.0065494921 6.7225448e-07 1.0414508e-05 1.1122094e-05 -1.9519838e-05 -0.0065494921 0 6004600 -0.0065495215 -0.0065495215 7.4081155e-07 1.0092864e-05 1.0778089e-05 -1.8648519e-05 -0.0065495215 0 6004700 -0.0065495493 -0.0065495493 8.0096628e-07 9.7829749e-06 1.0446733e-05 -1.7826809e-05 -0.0065495493 0 6004800 -0.0065495755 -0.0065495755 8.5347657e-07 9.4843656e-06 1.012751e-05 -1.7051446e-05 -0.0065495755 0 6004900 -0.0065496004 -0.0065496004 8.9903614e-07 9.1965844e-06 9.819928e-06 -1.6319404e-05 -0.0065496004 0 6005000 -0.0065496239 -0.0065496239 9.3827987e-07 8.9191987e-06 9.5235159e-06 -1.5627875e-05 -0.0065496239 0 6005100 -0.0065496462 -0.0065496462 9.7178884e-07 8.6517945e-06 9.2378246e-06 -1.4974253e-05 -0.0065496462 0 6005200 -0.0065496673 -0.0065496673 1.0000948e-06 8.3939761e-06 8.9624241e-06 -1.4356116e-05 -0.0065496673 0 6005300 -0.0065496874 -0.0065496874 1.0236844e-06 8.1453646e-06 8.6969037e-06 -1.3771215e-05 -0.0065496874 0 6005400 -0.0065497065 -0.0065497065 1.0430027e-06 7.9055973e-06 8.4408702e-06 -1.3217459e-05 -0.0065497065 0 6005500 -0.0065497246 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-0.0065501199 5.1870784e-07 1.9987226e-06 2.1412049e-06 -2.5838039e-06 -0.0065501199 0 6011100 -0.0065501228 -0.0065501228 5.0971656e-07 1.9602086e-06 2.1001115e-06 -2.5311704e-06 -0.0065501228 0 6011200 -0.0065501256 -0.0065501256 5.0092125e-07 1.9227506e-06 2.0601425e-06 -2.4801293e-06 -0.0065501256 0 6011300 -0.0065501284 -0.0065501284 4.9231876e-07 1.8863142e-06 2.0212613e-06 -2.4306192e-06 -0.0065501284 0 6011400 -0.0065501311 -0.0065501311 4.8390581e-07 1.8508661e-06 1.9834324e-06 -2.3825811e-06 -0.0065501311 0 6011500 -0.0065501337 -0.0065501337 4.7567907e-07 1.8163744e-06 1.9466219e-06 -2.3359591e-06 -0.0065501337 0 6011600 -0.0065501363 -0.0065501363 4.6763513e-07 1.7828081e-06 1.9107968e-06 -2.2906995e-06 -0.0065501363 0 6011700 -0.0065501389 -0.0065501389 4.5977056e-07 1.7501375e-06 1.8759256e-06 -2.2467514e-06 -0.0065501389 0 6011800 -0.0065501414 -0.0065501414 4.5208187e-07 1.7183339e-06 1.8419776e-06 -2.2040659e-06 -0.0065501414 0 6011900 -0.0065501439 -0.0065501439 4.4456558e-07 1.6873696e-06 1.8089235e-06 -2.1625964e-06 -0.0065501439 0 6012000 -0.0065501463 -0.0065501463 4.3721816e-07 1.657218e-06 1.7767347e-06 -2.1222983e-06 -0.0065501463 0 6012100 -0.0065501487 -0.0065501487 4.3003611e-07 1.6278533e-06 1.745384e-06 -2.083129e-06 -0.0065501487 0 6012200 -0.006550151 -0.006550151 4.2301593e-07 1.5992507e-06 1.7148449e-06 -2.0450478e-06 -0.006550151 0 6012300 -0.0065501533 -0.0065501533 4.1615411e-07 1.5713861e-06 1.6850919e-06 -2.0080157e-06 -0.0065501533 0 6012400 -0.0065501556 -0.0065501556 4.094472e-07 1.5442366e-06 1.6561003e-06 -1.9719953e-06 -0.0065501556 0 6012500 -0.0065501578 -0.0065501578 4.0289174e-07 1.5177797e-06 1.6278466e-06 -1.9369511e-06 -0.0065501578 0 6012600 -0.00655016 -0.00655016 3.9648434e-07 1.491994e-06 1.6003077e-06 -1.9028487e-06 -0.00655016 0 6012700 -0.0065501621 -0.0065501621 3.9022159e-07 1.4668586e-06 1.5734616e-06 -1.8696554e-06 -0.0065501621 0 6012800 -0.0065501642 -0.0065501642 3.8410019e-07 1.4423536e-06 1.5472868e-06 -1.8373399e-06 -0.0065501642 0 6012900 -0.0065501663 -0.0065501663 3.7811683e-07 1.4184595e-06 1.5217629e-06 -1.8058719e-06 -0.0065501663 0 6013000 -0.0065501684 -0.0065501684 3.7226826e-07 1.3951577e-06 1.4968699e-06 -1.7752228e-06 -0.0065501684 0 6013100 -0.0065501704 -0.0065501704 3.665513e-07 1.37243e-06 1.4725886e-06 -1.7453647e-06 -0.0065501704 0 6013200 -0.0065501723 -0.0065501723 3.6096279e-07 1.3502592e-06 1.4489005e-06 -1.7162713e-06 -0.0065501723 0 6013300 -0.0065501743 -0.0065501743 3.5549965e-07 1.3286282e-06 1.4257876e-06 -1.6879169e-06 -0.0065501743 0 6013400 -0.0065501762 -0.0065501762 3.5015884e-07 1.307521e-06 1.4032327e-06 -1.6602772e-06 -0.0065501762 0 6013500 -0.0065501781 -0.0065501781 3.4493737e-07 1.2869217e-06 1.381219e-06 -1.6333287e-06 -0.0065501781 0 6013600 -0.0065501799 -0.0065501799 3.3983234e-07 1.2668153e-06 1.3597305e-06 -1.6070488e-06 -0.0065501799 0 6013700 -0.0065501818 -0.0065501818 3.3484087e-07 1.247187e-06 1.3387515e-06 -1.5814158e-06 -0.0065501818 0 6013800 -0.0065501835 -0.0065501835 3.2996014e-07 1.2280226e-06 1.3182668e-06 -1.556409e-06 -0.0065501835 0 6013900 -0.0065501853 -0.0065501853 3.2518741e-07 1.2093086e-06 1.2982621e-06 -1.5320084e-06 -0.0065501853 0 6013943 -0.0065501861 -0.0065501861 3.2316768e-07 1.2013966e-06 1.2898041e-06 -1.5216977e-06 -0.0065501861 0 Loop time of 46.5892 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654927668392 -0.00655018605508 -0.00655018607254 Force two-norm initial, final = 5.66285e-05 4.1787e-06 Force max component initial, final = 5.18163e-05 1.09108e-06 Final line search alpha, max atom move = 1 1.09108e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.332 | 42.332 | 42.332 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.148 | 1.148 | 1.148 | 0.0 | 2.46 Output | 0.04025 | 0.04025 | 0.04025 | 0.0 | 0.09 Modify | 0.072466 | 0.072466 | 0.072466 | 0.0 | 0.16 Other | | 2.996 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6013943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6013943 -0.0065467496 -0.0065467496 0.0046978157 -0.0034332345 0.0014998675 0.016026814 -0.0065467496 0 6014000 -0.0065467691 -0.0065467691 3.1709295e-06 -0.00014205909 2.614614e-05 0.00012542574 -0.0065467691 0 6014100 -0.0065467826 -0.0065467826 1.4225893e-06 8.215688e-06 6.7364043e-06 -1.0684324e-05 -0.0065467826 0 6014200 -0.0065467955 -0.0065467955 1.4114388e-06 8.229418e-06 6.343867e-06 -1.0338969e-05 -0.0065467955 0 6014300 -0.0065468078 -0.0065468078 1.3989139e-06 7.9921927e-06 6.1622604e-06 -9.9577115e-06 -0.0065468078 0 6014400 -0.0065468195 -0.0065468195 1.3849564e-06 7.7627747e-06 5.9875635e-06 -9.5954689e-06 -0.0065468195 0 6014500 -0.0065468308 -0.0065468308 1.3697518e-06 7.5414761e-06 5.8189117e-06 -9.2511324e-06 -0.0065468308 0 6014600 -0.0065468415 -0.0065468415 1.3534684e-06 7.3279778e-06 5.6560744e-06 -8.923647e-06 -0.0065468415 0 6014700 -0.0065468517 -0.0065468517 1.3362591e-06 7.1219732e-06 5.4988319e-06 -8.6120276e-06 -0.0065468517 0 6014800 -0.0065468616 -0.0065468616 1.3182626e-06 6.9231685e-06 5.3469732e-06 -8.315354e-06 -0.0065468616 0 6014900 -0.006546871 -0.006546871 1.2996043e-06 6.7312828e-06 5.200296e-06 -8.032766e-06 -0.006546871 0 6015000 -0.00654688 -0.00654688 1.2803977e-06 6.5460468e-06 5.0586058e-06 -7.7634595e-06 -0.00654688 0 6015100 -0.0065468887 -0.0065468887 1.2607456e-06 6.3672031e-06 4.9217159e-06 -7.5066822e-06 -0.0065468887 0 6015200 -0.006546897 -0.006546897 1.2407405e-06 6.1945047e-06 4.7894471e-06 -7.2617302e-06 -0.006546897 0 6015300 -0.006546905 -0.006546905 1.220466e-06 6.0277151e-06 4.6616273e-06 -7.0279445e-06 -0.006546905 0 6015400 -0.0065469128 -0.0065469128 1.199997e-06 5.8666079e-06 4.538091e-06 -6.8047078e-06 -0.0065469128 0 6015500 -0.0065469202 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9.9645373e-07 4.5244629e-06 3.5062882e-06 -5.0413899e-06 -0.0065469766 0 6016500 -0.0065469819 -0.0065469819 9.7703201e-07 4.4133307e-06 3.4206464e-06 -4.902881e-06 -0.0065469819 0 6016600 -0.006546987 -0.006546987 9.5787734e-07 4.3057904e-06 3.3377437e-06 -4.7699021e-06 -0.006546987 0 6016700 -0.006546992 -0.006546992 9.3900433e-07 4.2017104e-06 3.2574815e-06 -4.642179e-06 -0.006546992 0 6016800 -0.0065469969 -0.0065469969 9.2042533e-07 4.1009642e-06 3.179765e-06 -4.5194532e-06 -0.0065469969 0 6016900 -0.0065470016 -0.0065470016 9.0215069e-07 4.0034301e-06 3.1045032e-06 -4.4014812e-06 -0.0065470016 0 6017000 -0.0065470062 -0.0065470062 8.8418885e-07 3.9089915e-06 3.0316083e-06 -4.2880333e-06 -0.0065470062 0 6017100 -0.0065470107 -0.0065470107 8.6654665e-07 3.8175363e-06 2.9609962e-06 -4.1788926e-06 -0.0065470107 0 6017200 -0.006547015 -0.006547015 8.4922938e-07 3.7289569e-06 2.8925858e-06 -4.0738545e-06 -0.006547015 0 6017300 -0.0065470193 -0.0065470193 8.3224101e-07 3.6431498e-06 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-0.0065470811 0 6019200 -0.0065470839 -0.0065470839 5.7091678e-07 2.427634e-06 1.8855886e-06 -2.6004723e-06 -0.0065470839 0 6019300 -0.0065470867 -0.0065470867 5.6014595e-07 2.3807198e-06 1.8492221e-06 -2.5495041e-06 -0.0065470867 0 6019400 -0.0065470894 -0.0065470894 5.4963789e-07 2.3351268e-06 1.8138761e-06 -2.5000893e-06 -0.0065470894 0 6019500 -0.0065470921 -0.0065470921 5.3938696e-07 2.2908109e-06 1.7795167e-06 -2.4521667e-06 -0.0065470921 0 6019600 -0.0065470947 -0.0065470947 5.2938748e-07 2.2477295e-06 1.7461113e-06 -2.4056784e-06 -0.0065470947 0 6019700 -0.0065470973 -0.0065470973 5.1963379e-07 2.2058417e-06 1.7136285e-06 -2.3605689e-06 -0.0065470973 0 6019800 -0.0065470998 -0.0065470998 5.1012028e-07 2.1651082e-06 1.682038e-06 -2.3167854e-06 -0.0065470998 0 6019900 -0.0065471023 -0.0065471023 5.0084137e-07 2.1254909e-06 1.6513107e-06 -2.2742774e-06 -0.0065471023 0 6020000 -0.0065471047 -0.0065471047 4.9179149e-07 2.0869532e-06 1.6214183e-06 -2.232997e-06 -0.0065471047 0 6020100 -0.0065471072 -0.0065471072 4.8296518e-07 2.0494598e-06 1.5923338e-06 -2.192898e-06 -0.0065471072 0 6020200 -0.0065471095 -0.0065471095 4.7435701e-07 2.0129767e-06 1.564031e-06 -2.1539367e-06 -0.0065471095 0 6020300 -0.0065471119 -0.0065471119 4.6596161e-07 1.9774712e-06 1.5364846e-06 -2.116071e-06 -0.0065471119 0 6020400 -0.0065471142 -0.0065471142 4.5777373e-07 1.9429116e-06 1.5096704e-06 -2.0792609e-06 -0.0065471142 0 6020500 -0.0065471164 -0.0065471164 4.4978814e-07 1.9092675e-06 1.483565e-06 -2.043468e-06 -0.0065471164 0 6020600 -0.0065471187 -0.0065471187 4.4199976e-07 1.8765095e-06 1.4581455e-06 -2.0086558e-06 -0.0065471187 0 6020700 -0.0065471209 -0.0065471209 4.3440354e-07 1.8446093e-06 1.4333904e-06 -1.974789e-06 -0.0065471209 0 6020800 -0.006547123 -0.006547123 4.2699456e-07 1.8135395e-06 1.4092784e-06 -1.9418342e-06 -0.006547123 0 6020900 -0.0065471252 -0.0065471252 4.1976798e-07 1.7832739e-06 1.3857892e-06 -1.9097592e-06 -0.0065471252 0 6021000 -0.0065471273 -0.0065471273 4.1271903e-07 1.753787e-06 1.3629033e-06 -1.8785332e-06 -0.0065471273 0 6021100 -0.0065471294 -0.0065471294 4.0584309e-07 1.7250542e-06 1.3406018e-06 -1.8481267e-06 -0.0065471294 0 6021200 -0.0065471314 -0.0065471314 3.991356e-07 1.697052e-06 1.3188664e-06 -1.8185115e-06 -0.0065471314 0 6021300 -0.0065471334 -0.0065471334 3.9259209e-07 1.6697574e-06 1.2976794e-06 -1.7896605e-06 -0.0065471334 0 6021400 -0.0065471354 -0.0065471354 3.8620822e-07 1.6431485e-06 1.2770238e-06 -1.7615477e-06 -0.0065471354 0 6021500 -0.0065471374 -0.0065471374 3.7997974e-07 1.6172041e-06 1.2568833e-06 -1.7341482e-06 -0.0065471374 0 6021600 -0.0065471393 -0.0065471393 3.7390247e-07 1.5919035e-06 1.237242e-06 -1.7074381e-06 -0.0065471393 0 6021700 -0.0065471412 -0.0065471412 3.6797237e-07 1.567227e-06 1.2180846e-06 -1.6813944e-06 -0.0065471412 0 6021800 -0.0065471431 -0.0065471431 3.6218547e-07 1.5431555e-06 1.1993962e-06 -1.6559953e-06 -0.0065471431 0 6021900 -0.006547145 -0.006547145 3.5653792e-07 1.5196704e-06 1.1811627e-06 -1.6312194e-06 -0.006547145 0 6022000 -0.0065471468 -0.0065471468 3.5102592e-07 1.4967541e-06 1.1633702e-06 -1.6070465e-06 -0.0065471468 0 6022100 -0.0065471486 -0.0065471486 3.4564582e-07 1.4743892e-06 1.1460055e-06 -1.5834572e-06 -0.0065471486 0 6022200 -0.0065471504 -0.0065471504 3.4039403e-07 1.4525591e-06 1.1290556e-06 -1.5604326e-06 -0.0065471504 0 6022300 -0.0065471522 -0.0065471522 3.3526705e-07 1.4312478e-06 1.1125081e-06 -1.5379547e-06 -0.0065471522 0 6022400 -0.0065471539 -0.0065471539 3.3026151e-07 1.4104397e-06 1.0963511e-06 -1.5160063e-06 -0.0065471539 0 6022500 -0.0065471557 -0.0065471557 3.2537407e-07 1.39012e-06 1.0805729e-06 -1.4945706e-06 -0.0065471557 0 6022600 -0.0065471574 -0.0065471574 3.2060153e-07 1.3702739e-06 1.0651623e-06 -1.4736317e-06 -0.0065471574 0 6022700 -0.0065471591 -0.0065471591 3.1594073e-07 1.3508877e-06 1.0501085e-06 -1.453174e-06 -0.0065471591 0 6022800 -0.0065471607 -0.0065471607 3.1138864e-07 1.3319478e-06 1.035401e-06 -1.4331829e-06 -0.0065471607 0 6022900 -0.0065471624 -0.0065471624 3.0694228e-07 1.313441e-06 1.0210297e-06 -1.4136439e-06 -0.0065471624 0 6023000 -0.006547164 -0.006547164 3.0259876e-07 1.2953548e-06 1.0069849e-06 -1.3945434e-06 -0.006547164 0 6023100 -0.0065471656 -0.0065471656 2.9835529e-07 1.2776769e-06 9.9325691e-07 -1.375868e-06 -0.0065471656 0 6023200 -0.0065471672 -0.0065471672 2.9420912e-07 1.2603956e-06 9.7983676e-07 -1.357605e-06 -0.0065471672 0 6023300 -0.0065471688 -0.0065471688 2.901576e-07 1.2434993e-06 9.6671556e-07 -1.3397421e-06 -0.0065471688 0 6023400 -0.0065471703 -0.0065471703 2.8619814e-07 1.2269772e-06 9.5388474e-07 -1.3222675e-06 -0.0065471703 0 6023500 -0.0065471718 -0.0065471718 2.8232825e-07 1.2108184e-06 9.4133603e-07 -1.3051697e-06 -0.0065471718 0 6023600 -0.0065471734 -0.0065471734 2.7854548e-07 1.1950128e-06 9.2906143e-07 -1.2884377e-06 -0.0065471734 0 6023700 -0.0065471749 -0.0065471749 2.7484747e-07 1.1795502e-06 9.1705318e-07 -1.2720609e-06 -0.0065471749 0 6023800 -0.0065471763 -0.0065471763 2.712319e-07 1.1644209e-06 9.0530381e-07 -1.2560291e-06 -0.0065471763 0 6023900 -0.0065471778 -0.0065471778 2.6769655e-07 1.1496158e-06 8.9380606e-07 -1.2403322e-06 -0.0065471778 0 6023943 -0.0065471784 -0.0065471784 2.6620046e-07 1.143347e-06 8.8893762e-07 -1.2336832e-06 -0.0065471784 0 Loop time of 46.7678 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654674962452 -0.00654717842593 -0.00654717844046 Force two-norm initial, final = 4.51549e-05 3.81111e-06 Force max component initial, final = 4.23724e-05 9.49092e-07 Final line search alpha, max atom move = 1 9.49092e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.294 | 42.294 | 42.294 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1702 | 1.1702 | 1.1702 | 0.0 | 2.50 Output | 0.042567 | 0.042567 | 0.042567 | 0.0 | 0.09 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.23 Other | | 3.154 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6023943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6023943 -0.0065439251 -0.0065439251 0.0045494746 -0.0023967824 0.0014722509 0.014572955 -0.0065439251 0 6024000 -0.0065439402 -0.0065439402 3.2424769e-06 -0.00011456273 1.3654117e-05 0.00011063605 -0.0065439402 0 6024100 -0.0065439504 -0.0065439504 1.5750948e-06 8.2485976e-06 5.3807396e-06 -8.9040528e-06 -0.0065439504 0 6024200 -0.00654396 -0.00654396 1.5512207e-06 8.2090388e-06 5.0781783e-06 -8.633555e-06 -0.00654396 0 6024300 -0.0065439693 -0.0065439693 1.526909e-06 7.9757557e-06 4.9357375e-06 -8.3307664e-06 -0.0065439693 0 6024400 -0.0065439782 -0.0065439782 1.5020981e-06 7.7502319e-06 4.7986222e-06 -8.0425597e-06 -0.0065439782 0 6024500 -0.0065439866 -0.0065439866 1.4768999e-06 7.5326408e-06 4.6661697e-06 -7.7681107e-06 -0.0065439866 0 6024600 -0.0065439948 -0.0065439948 1.4514149e-06 7.3226717e-06 4.5382067e-06 -7.5066337e-06 -0.0065439948 0 6024700 -0.0065440026 -0.0065440026 1.4257334e-06 7.1200264e-06 4.4145675e-06 -7.2573936e-06 -0.0065440026 0 6024800 -0.0065440101 -0.0065440101 1.3999366e-06 6.9244192e-06 4.2950931e-06 -7.0197025e-06 -0.0065440101 0 6024900 -0.0065440173 -0.0065440173 1.3740971e-06 6.7355766e-06 4.1796306e-06 -6.7929161e-06 -0.0065440173 0 6025000 -0.0065440242 -0.0065440242 1.3482796e-06 6.553237e-06 4.0680328e-06 -6.5764309e-06 -0.0065440242 0 6025100 -0.0065440309 -0.0065440309 1.3225421e-06 6.3771494e-06 3.9601583e-06 -6.3696815e-06 -0.0065440309 0 6025200 -0.0065440374 -0.0065440374 1.2969357e-06 6.2070737e-06 3.8558711e-06 -6.1721377e-06 -0.0065440374 0 6025300 -0.0065440436 -0.0065440436 1.271506e-06 6.0427797e-06 3.7550404e-06 -5.983302e-06 -0.0065440436 0 6025400 -0.0065440495 -0.0065440495 1.2462931e-06 5.884047e-06 3.6575403e-06 -5.802708e-06 -0.0065440495 0 6025500 -0.0065440553 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1.0119385e-06 4.5601265e-06 2.8412595e-06 -4.3655707e-06 -0.0065440999 0 6026500 -0.0065441041 -0.0065441041 9.9063725e-07 4.4503625e-06 2.773344e-06 -4.2517948e-06 -0.0065441041 0 6026600 -0.0065441083 -0.0065441083 9.6975752e-07 4.3441232e-06 2.7075758e-06 -4.1424264e-06 -0.0065441083 0 6026700 -0.0065441123 -0.0065441123 9.4930178e-07 4.2412799e-06 2.6438788e-06 -4.0372533e-06 -0.0065441123 0 6026800 -0.0065441162 -0.0065441162 9.2927121e-07 4.1417093e-06 2.5821798e-06 -3.9360754e-06 -0.0065441162 0 6026900 -0.0065441201 -0.0065441201 9.0966587e-07 4.0452927e-06 2.5224084e-06 -3.8387035e-06 -0.0065441201 0 6027000 -0.0065441238 -0.0065441238 8.9048473e-07 3.9519163e-06 2.4644968e-06 -3.7449589e-06 -0.0065441238 0 6027100 -0.0065441275 -0.0065441275 8.7172586e-07 3.8614707e-06 2.4083798e-06 -3.6546729e-06 -0.0065441275 0 6027200 -0.006544131 -0.006544131 8.533865e-07 3.7738507e-06 2.3539945e-06 -3.5676856e-06 -0.006544131 0 6027300 -0.0065441345 -0.0065441345 8.3546316e-07 3.6889552e-06 2.3012804e-06 -3.4838461e-06 -0.0065441345 0 6027400 -0.0065441379 -0.0065441379 8.1795172e-07 3.6066872e-06 2.2501794e-06 -3.4030115e-06 -0.0065441379 0 6027500 -0.0065441413 -0.0065441413 8.0084751e-07 3.5269534e-06 2.2006355e-06 -3.3250464e-06 -0.0065441413 0 6027600 -0.0065441445 -0.0065441445 7.8414535e-07 3.4496641e-06 2.1525945e-06 -3.2498226e-06 -0.0065441445 0 6027700 -0.0065441477 -0.0065441477 7.6783965e-07 3.374733e-06 2.1060047e-06 -3.1772187e-06 -0.0065441477 0 6027800 -0.0065441509 -0.0065441509 7.5192447e-07 3.3020771e-06 2.060816e-06 -3.1071197e-06 -0.0065441509 0 6027900 -0.0065441539 -0.0065441539 7.3639353e-07 3.2316167e-06 2.0169801e-06 -3.0394162e-06 -0.0065441539 0 6028000 -0.0065441569 -0.0065441569 7.2124035e-07 3.1632752e-06 1.9744508e-06 -2.9740049e-06 -0.0065441569 0 6028100 -0.0065441599 -0.0065441599 7.0645817e-07 3.0969787e-06 1.9331832e-06 -2.9107874e-06 -0.0065441599 0 6028200 -0.0065441628 -0.0065441628 6.920401e-07 3.0326562e-06 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-2.3808666e-06 -0.0065441866 0 6029200 -0.0065441891 -0.0065441891 5.6630497e-07 2.4841829e-06 1.5512655e-06 -2.3365336e-06 -0.0065441891 0 6029300 -0.0065441915 -0.0065441915 5.5541663e-07 2.4375883e-06 1.5221941e-06 -2.2935325e-06 -0.0065441915 0 6029400 -0.0065441938 -0.0065441938 5.4480613e-07 2.3922978e-06 1.4939325e-06 -2.2518118e-06 -0.0065441938 0 6029500 -0.0065441962 -0.0065441962 5.3446655e-07 2.3482681e-06 1.466454e-06 -2.2113225e-06 -0.0065441962 0 6029600 -0.0065441985 -0.0065441985 5.2439109e-07 2.3054576e-06 1.4397332e-06 -2.1720175e-06 -0.0065441985 0 6029700 -0.0065442007 -0.0065442007 5.1457303e-07 2.263826e-06 1.4137451e-06 -2.133852e-06 -0.0065442007 0 6029800 -0.006544203 -0.006544203 5.0500577e-07 2.2233345e-06 1.3884661e-06 -2.0967833e-06 -0.006544203 0 6029900 -0.0065442052 -0.0065442052 4.9568282e-07 2.1839459e-06 1.363873e-06 -2.0607705e-06 -0.0065442052 0 6030000 -0.0065442073 -0.0065442073 4.8659781e-07 2.1456241e-06 1.3399437e-06 -2.0257744e-06 -0.0065442073 0 6030100 -0.0065442095 -0.0065442095 4.7774448e-07 2.1083345e-06 1.3166568e-06 -1.9917579e-06 -0.0065442095 0 6030200 -0.0065442116 -0.0065442116 4.6911673e-07 2.0720436e-06 1.2939917e-06 -1.9586852e-06 -0.0065442116 0 6030300 -0.0065442136 -0.0065442136 4.6070854e-07 2.0367192e-06 1.2719284e-06 -1.926522e-06 -0.0065442136 0 6030400 -0.0065442157 -0.0065442157 4.5251404e-07 2.0023302e-06 1.2504478e-06 -1.8952358e-06 -0.0065442157 0 6030500 -0.0065442177 -0.0065442177 4.4452748e-07 1.9688466e-06 1.2295312e-06 -1.8647953e-06 -0.0065442177 0 6030600 -0.0065442197 -0.0065442197 4.3674324e-07 1.9362394e-06 1.2091608e-06 -1.8351705e-06 -0.0065442197 0 6030700 -0.0065442217 -0.0065442217 4.2915585e-07 1.9044809e-06 1.1893194e-06 -1.8063327e-06 -0.0065442217 0 6030800 -0.0065442237 -0.0065442237 4.2175993e-07 1.873544e-06 1.1699903e-06 -1.7782545e-06 -0.0065442237 0 6030900 -0.0065442256 -0.0065442256 4.1455025e-07 1.8434029e-06 1.1511574e-06 -1.7509096e-06 -0.0065442256 0 6031000 -0.0065442275 -0.0065442275 4.0752171e-07 1.8140325e-06 1.1328052e-06 -1.7242726e-06 -0.0065442275 0 6031100 -0.0065442294 -0.0065442294 4.0066933e-07 1.7854086e-06 1.1149187e-06 -1.6983194e-06 -0.0065442294 0 6031200 -0.0065442312 -0.0065442312 3.9398824e-07 1.757508e-06 1.0974835e-06 -1.6730267e-06 -0.0065442312 0 6031300 -0.0065442331 -0.0065442331 3.8747372e-07 1.7303081e-06 1.0804855e-06 -1.6483724e-06 -0.0065442331 0 6031400 -0.0065442349 -0.0065442349 3.8112115e-07 1.7037871e-06 1.0639114e-06 -1.624335e-06 -0.0065442349 0 6031500 -0.0065442367 -0.0065442367 3.7492604e-07 1.6779242e-06 1.047748e-06 -1.6008941e-06 -0.0065442367 0 6031600 -0.0065442384 -0.0065442384 3.6888402e-07 1.6526991e-06 1.0319828e-06 -1.5780299e-06 -0.0065442384 0 6031700 -0.0065442402 -0.0065442402 3.6299083e-07 1.6280922e-06 1.0166037e-06 -1.5557234e-06 -0.0065442402 0 6031800 -0.0065442419 -0.0065442419 3.5724232e-07 1.6040847e-06 1.001599e-06 -1.5339567e-06 -0.0065442419 0 6031900 -0.0065442437 -0.0065442437 3.5163446e-07 1.5806583e-06 9.8695718e-07 -1.5127121e-06 -0.0065442437 0 6032000 -0.0065442454 -0.0065442454 3.4616334e-07 1.5577954e-06 9.7266745e-07 -1.4919729e-06 -0.0065442454 0 6032100 -0.006544247 -0.006544247 3.4082514e-07 1.5354792e-06 9.5871919e-07 -1.4717229e-06 -0.006544247 0 6032200 -0.0065442487 -0.0065442487 3.3561614e-07 1.513693e-06 9.4510217e-07 -1.4519467e-06 -0.0065442487 0 6032300 -0.0065442503 -0.0065442503 3.3053274e-07 1.492421e-06 9.3180652e-07 -1.4326293e-06 -0.0065442503 0 6032400 -0.006544252 -0.006544252 3.2557145e-07 1.471648e-06 9.188227e-07 -1.4137564e-06 -0.006544252 0 6032500 -0.0065442536 -0.0065442536 3.2072883e-07 1.4513591e-06 9.0614146e-07 -1.3953141e-06 -0.0065442536 0 6032600 -0.0065442552 -0.0065442552 3.160016e-07 1.43154e-06 8.9375391e-07 -1.3772891e-06 -0.0065442552 0 6032700 -0.0065442567 -0.0065442567 3.1138653e-07 1.4121769e-06 8.8165141e-07 -1.3596687e-06 -0.0065442567 0 6032800 -0.0065442583 -0.0065442583 3.0688049e-07 1.3932563e-06 8.6982562e-07 -1.3424405e-06 -0.0065442583 0 6032900 -0.0065442599 -0.0065442599 3.0248045e-07 1.3747655e-06 8.582685e-07 -1.3255926e-06 -0.0065442599 0 6033000 -0.0065442614 -0.0065442614 2.9818345e-07 1.3566917e-06 8.4697223e-07 -1.3091136e-06 -0.0065442614 0 6033100 -0.0065442629 -0.0065442629 2.9398665e-07 1.3390231e-06 8.359293e-07 -1.2929924e-06 -0.0065442629 0 6033200 -0.0065442644 -0.0065442644 2.8988725e-07 1.3217478e-06 8.2513241e-07 -1.2772185e-06 -0.0065442644 0 6033300 -0.0065442659 -0.0065442659 2.8588256e-07 1.3048547e-06 8.145745e-07 -1.2617815e-06 -0.0065442659 0 6033400 -0.0065442674 -0.0065442674 2.8196995e-07 1.2883327e-06 8.0424876e-07 -1.2466716e-06 -0.0065442674 0 6033500 -0.0065442688 -0.0065442688 2.7814687e-07 1.2721713e-06 7.9414859e-07 -1.2318793e-06 -0.0065442688 0 6033600 -0.0065442703 -0.0065442703 2.7441085e-07 1.2563604e-06 7.8426761e-07 -1.2173954e-06 -0.0065442703 0 6033700 -0.0065442717 -0.0065442717 2.7075951e-07 1.2408899e-06 7.7459963e-07 -1.203211e-06 -0.0065442717 0 6033800 -0.0065442731 -0.0065442731 2.671905e-07 1.2257503e-06 7.6513869e-07 -1.1893175e-06 -0.0065442731 0 6033900 -0.0065442745 -0.0065442745 2.6370155e-07 1.2109323e-06 7.5587898e-07 -1.1757067e-06 -0.0065442745 0 6033943 -0.0065442751 -0.0065442751 2.6222538e-07 1.2046573e-06 7.5195779e-07 -1.1699389e-06 -0.0065442751 0 Loop time of 46.6696 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654392511207 -0.00654427509356 -0.00654427510748 Force two-norm initial, final = 4.0614e-05 3.73068e-06 Force max component initial, final = 3.85415e-05 8.83672e-07 Final line search alpha, max atom move = 1 8.83672e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.466 | 42.466 | 42.466 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96385 | 0.96385 | 0.96385 | 0.0 | 2.07 Output | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 0.01 Modify | 0.028686 | 0.028686 | 0.028686 | 0.0 | 0.06 Other | | 3.208 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6033943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6033943 -0.006541741 -0.006541741 0.003583469 -0.002194908 0.001050753 0.011894562 -0.006541741 0 6034000 -0.0065417514 -0.0065417514 2.8889762e-06 -9.4121307e-05 1.1404395e-05 9.1383841e-05 -0.0065417514 0 6034100 -0.0065417587 -0.0065417587 1.5528956e-06 7.5350316e-06 4.2128337e-06 -7.0891786e-06 -0.0065417587 0 6034200 -0.0065417657 -0.0065417657 1.5230166e-06 7.4879605e-06 3.9718176e-06 -6.8907282e-06 -0.0065417657 0 6034300 -0.0065417724 -0.0065417724 1.4933419e-06 7.2812389e-06 3.8635979e-06 -6.6648112e-06 -0.0065417724 0 6034400 -0.0065417788 -0.0065417788 1.4638073e-06 7.0812887e-06 3.7593841e-06 -6.4492509e-06 -0.0065417788 0 6034500 -0.006541785 -0.006541785 1.4344672e-06 6.8882453e-06 3.6586434e-06 -6.2434869e-06 -0.006541785 0 6034600 -0.0065417909 -0.0065417909 1.4053697e-06 6.7018431e-06 3.5612494e-06 -6.0469835e-06 -0.0065417909 0 6034700 -0.0065417967 -0.0065417967 1.3765567e-06 6.5218269e-06 3.4670816e-06 -5.8592383e-06 -0.0065417967 0 6034800 -0.0065418022 -0.0065418022 1.3480654e-06 6.3479522e-06 3.3760238e-06 -5.6797797e-06 -0.0065418022 0 6034900 -0.0065418075 -0.0065418075 1.3199278e-06 6.1799845e-06 3.2879642e-06 -5.5081653e-06 -0.0065418075 0 6035000 -0.0065418127 -0.0065418127 1.2921717e-06 6.0176992e-06 3.2027954e-06 -5.3439796e-06 -0.0065418127 0 6035100 -0.0065418176 -0.0065418176 1.2648209e-06 5.860881e-06 3.1204137e-06 -5.186832e-06 -0.0065418176 0 6035200 -0.0065418225 -0.0065418225 1.2378957e-06 5.7093234e-06 3.0407194e-06 -5.0363557e-06 -0.0065418225 0 6035300 -0.0065418271 -0.0065418271 1.2114132e-06 5.5628286e-06 2.9636165e-06 -4.8922056e-06 -0.0065418271 0 6035400 -0.0065418316 -0.0065418316 1.1853874e-06 5.4212067e-06 2.8890127e-06 -4.7540573e-06 -0.0065418316 0 6035500 -0.006541836 -0.006541836 1.1598298e-06 5.2842756e-06 2.816819e-06 -4.6216052e-06 -0.006541836 0 6035600 -0.0065418403 -0.0065418403 1.1347495e-06 5.1518607e-06 2.7469497e-06 -4.494562e-06 -0.0065418403 0 6035700 -0.0065418444 -0.0065418444 1.1101533e-06 5.0237942e-06 2.6793224e-06 -4.3726567e-06 -0.0065418444 0 6035800 -0.0065418484 -0.0065418484 1.0860463e-06 4.8999154e-06 2.6138577e-06 -4.2556342e-06 -0.0065418484 0 6035900 -0.0065418523 -0.0065418523 1.0624317e-06 4.78007e-06 2.5504791e-06 -4.1432541e-06 -0.0065418523 0 6036000 -0.0065418561 -0.0065418561 1.039311e-06 4.6641096e-06 2.489113e-06 -4.0352894e-06 -0.0065418561 0 6036100 -0.0065418598 -0.0065418598 1.0166848e-06 4.551892e-06 2.4296886e-06 -3.9315262e-06 -0.0065418598 0 6036200 -0.0065418634 -0.0065418634 9.9455185e-07 4.4432806e-06 2.3721375e-06 -3.8317626e-06 -0.0065418634 0 6036300 -0.0065418669 -0.0065418669 9.729102e-07 4.3381443e-06 2.3163942e-06 -3.7358079e-06 -0.0065418669 0 6036400 -0.0065418704 -0.0065418704 9.5175677e-07 4.2363569e-06 2.2623953e-06 -3.6434818e-06 -0.0065418704 0 6036500 -0.0065418737 -0.0065418737 9.3108765e-07 4.1377975e-06 2.2100798e-06 -3.5546144e-06 -0.0065418737 0 6036600 -0.006541877 -0.006541877 9.1089813e-07 4.0423498e-06 2.1593891e-06 -3.4690445e-06 -0.006541877 0 6036700 -0.0065418802 -0.0065418802 8.9118286e-07 3.949902e-06 2.1102666e-06 -3.38662e-06 -0.0065418802 0 6036800 -0.0065418833 -0.0065418833 8.7193589e-07 3.8603467e-06 2.0626579e-06 -3.307197e-06 -0.0065418833 0 6036900 -0.0065418863 -0.0065418863 8.5315079e-07 3.7735808e-06 2.0165106e-06 -3.2306391e-06 -0.0065418863 0 6037000 -0.0065418893 -0.0065418893 8.3482066e-07 3.6895051e-06 1.9717741e-06 -3.1568172e-06 -0.0065418893 0 6037100 -0.0065418923 -0.0065418923 8.1693826e-07 3.6080242e-06 1.9283998e-06 -3.0856092e-06 -0.0065418923 0 6037200 -0.0065418951 -0.0065418951 7.9949603e-07 3.5290464e-06 1.8863408e-06 -3.0168992e-06 -0.0065418951 0 6037300 -0.006541898 -0.006541898 7.8248613e-07 3.4524836e-06 1.845552e-06 -2.9505772e-06 -0.006541898 0 6037400 -0.0065419007 -0.0065419007 7.6590054e-07 3.378251e-06 1.8059898e-06 -2.8865392e-06 -0.0065419007 0 6037500 -0.0065419034 -0.0065419034 7.4973105e-07 3.3062671e-06 1.7676123e-06 -2.8246862e-06 -0.0065419034 0 6037600 -0.0065419061 -0.0065419061 7.3396934e-07 3.2364534e-06 1.7303792e-06 -2.7649245e-06 -0.0065419061 0 6037700 -0.0065419087 -0.0065419087 7.1860698e-07 3.1687345e-06 1.6942515e-06 -2.707165e-06 -0.0065419087 0 6037800 -0.0065419113 -0.0065419113 7.0363547e-07 3.1030377e-06 1.6591918e-06 -2.6513231e-06 -0.0065419113 0 6037900 -0.0065419138 -0.0065419138 6.8904631e-07 3.0392933e-06 1.6251638e-06 -2.5973182e-06 -0.0065419138 0 6038000 -0.0065419163 -0.0065419163 6.7483097e-07 2.9774341e-06 1.5921329e-06 -2.5450741e-06 -0.0065419163 0 6038100 -0.0065419187 -0.0065419187 6.6098089e-07 2.9173952e-06 1.5600654e-06 -2.4945179e-06 -0.0065419187 0 6038200 -0.0065419211 -0.0065419211 6.4748764e-07 2.8591145e-06 1.5289289e-06 -2.4455806e-06 -0.0065419211 0 6038300 -0.0065419235 -0.0065419235 6.3434274e-07 2.8025321e-06 1.4986924e-06 -2.3981962e-06 -0.0065419235 0 6038400 -0.0065419258 -0.0065419258 6.2153787e-07 2.7475901e-06 1.4693257e-06 -2.3523022e-06 -0.0065419258 0 6038500 -0.0065419281 -0.0065419281 6.090647e-07 2.6942331e-06 1.4407998e-06 -2.3078388e-06 -0.0065419281 0 6038600 -0.0065419303 -0.0065419303 5.9691505e-07 2.6424074e-06 1.4130868e-06 -2.2647491e-06 -0.0065419303 0 6038700 -0.0065419326 -0.0065419326 5.8508084e-07 2.5920617e-06 1.3861599e-06 -2.2229791e-06 -0.0065419326 0 6038800 -0.0065419347 -0.0065419347 5.7355409e-07 2.5431463e-06 1.359993e-06 -2.182477e-06 -0.0065419347 0 6038900 -0.0065419369 -0.0065419369 5.6232693e-07 2.4956133e-06 1.334561e-06 -2.1431936e-06 -0.0065419369 0 6039000 -0.006541939 -0.006541939 5.5139163e-07 2.4494167e-06 1.3098399e-06 -2.1050817e-06 -0.006541939 0 6039100 -0.0065419411 -0.0065419411 5.4074059e-07 2.4045121e-06 1.2858064e-06 -2.0680967e-06 -0.0065419411 0 6039200 -0.0065419432 -0.0065419432 5.3036637e-07 2.3608567e-06 1.2624379e-06 -2.0321956e-06 -0.0065419432 0 6039300 -0.0065419452 -0.0065419452 5.2026164e-07 2.3184095e-06 1.2397129e-06 -1.9973375e-06 -0.0065419452 0 6039400 -0.0065419473 -0.0065419473 5.1041921e-07 2.2771305e-06 1.2176104e-06 -1.9634833e-06 -0.0065419473 0 6039500 -0.0065419493 -0.0065419493 5.0083207e-07 2.2369817e-06 1.1961103e-06 -1.9305957e-06 -0.0065419493 0 6039600 -0.0065419512 -0.0065419512 4.9149333e-07 2.197926e-06 1.1751931e-06 -1.8986391e-06 -0.0065419512 0 6039700 -0.0065419532 -0.0065419532 4.8239626e-07 2.1599279e-06 1.15484e-06 -1.8675792e-06 -0.0065419532 0 6039800 -0.0065419551 -0.0065419551 4.7353429e-07 2.1229531e-06 1.1350331e-06 -1.8373833e-06 -0.0065419551 0 6039900 -0.006541957 -0.006541957 4.6490098e-07 2.0869686e-06 1.1157547e-06 -1.8080204e-06 -0.006541957 0 6040000 -0.0065419589 -0.0065419589 4.5649005e-07 2.0519425e-06 1.0969881e-06 -1.7794604e-06 -0.0065419589 0 6040100 -0.0065419607 -0.0065419607 4.4829538e-07 2.0178439e-06 1.0787169e-06 -1.7516747e-06 -0.0065419607 0 6040200 -0.0065419625 -0.0065419625 4.4031099e-07 1.9846433e-06 1.0609256e-06 -1.7246359e-06 -0.0065419625 0 6040300 -0.0065419644 -0.0065419644 4.3253103e-07 1.952312e-06 1.0435988e-06 -1.6983177e-06 -0.0065419644 0 6040400 -0.0065419661 -0.0065419661 4.2494984e-07 1.9208225e-06 1.0267221e-06 -1.672695e-06 -0.0065419661 0 6040500 -0.0065419679 -0.0065419679 4.1756185e-07 1.890148e-06 1.0102812e-06 -1.6477437e-06 -0.0065419679 0 6040600 -0.0065419697 -0.0065419697 4.1036169e-07 1.860263e-06 9.9426253e-07 -1.6234405e-06 -0.0065419697 0 6040700 -0.0065419714 -0.0065419714 4.0334408e-07 1.8311426e-06 9.7865295e-07 -1.5997633e-06 -0.0065419714 0 6040800 -0.0065419731 -0.0065419731 3.965039e-07 1.8027628e-06 9.6343972e-07 -1.5766908e-06 -0.0065419731 0 6040900 -0.0065419748 -0.0065419748 3.8983617e-07 1.7751006e-06 9.4861059e-07 -1.5542027e-06 -0.0065419748 0 6041000 -0.0065419765 -0.0065419765 3.8333606e-07 1.7481337e-06 9.341537e-07 -1.5322793e-06 -0.0065419765 0 6041100 -0.0065419781 -0.0065419781 3.7699882e-07 1.7218406e-06 9.2005758e-07 -1.5109017e-06 -0.0065419781 0 6041200 -0.0065419798 -0.0065419798 3.7081988e-07 1.6962004e-06 9.063112e-07 -1.490052e-06 -0.0065419798 0 6041300 -0.0065419814 -0.0065419814 3.6479478e-07 1.6711932e-06 8.9290385e-07 -1.4697127e-06 -0.0065419814 0 6041400 -0.006541983 -0.006541983 3.5891916e-07 1.6467994e-06 8.7982522e-07 -1.4498672e-06 -0.006541983 0 6041500 -0.0065419846 -0.0065419846 3.5318883e-07 1.6230005e-06 8.6706535e-07 -1.4304994e-06 -0.0065419846 0 6041600 -0.0065419862 -0.0065419862 3.4759968e-07 1.5997784e-06 8.546146e-07 -1.4115939e-06 -0.0065419862 0 6041700 -0.0065419878 -0.0065419878 3.4214772e-07 1.5771155e-06 8.4246366e-07 -1.393136e-06 -0.0065419878 0 6041800 -0.0065419893 -0.0065419893 3.3682908e-07 1.5549951e-06 8.3060355e-07 -1.3751114e-06 -0.0065419893 0 6041900 -0.0065419909 -0.0065419909 3.3164e-07 1.5334008e-06 8.1902554e-07 -1.3575063e-06 -0.0065419909 0 6042000 -0.0065419924 -0.0065419924 3.2657685e-07 1.5123169e-06 8.0772126e-07 -1.3403076e-06 -0.0065419924 0 6042100 -0.0065419939 -0.0065419939 3.2163605e-07 1.4917281e-06 7.9668257e-07 -1.3235026e-06 -0.0065419939 0 6042200 -0.0065419954 -0.0065419954 3.1681416e-07 1.4716199e-06 7.8590162e-07 -1.307079e-06 -0.0065419954 0 6042300 -0.0065419969 -0.0065419969 3.1210786e-07 1.4519779e-06 7.7537082e-07 -1.2910252e-06 -0.0065419969 0 6042400 -0.0065419983 -0.0065419983 3.0751387e-07 1.4327885e-06 7.6508283e-07 -1.2753297e-06 -0.0065419983 0 6042500 -0.0065419998 -0.0065419998 3.0302906e-07 1.4140383e-06 7.5503056e-07 -1.2599817e-06 -0.0065419998 0 6042600 -0.0065420012 -0.0065420012 2.9865036e-07 1.3957146e-06 7.4520714e-07 -1.2449706e-06 -0.0065420012 0 6042700 -0.0065420027 -0.0065420027 2.943748e-07 1.3778048e-06 7.3560592e-07 -1.2302864e-06 -0.0065420027 0 6042800 -0.0065420041 -0.0065420041 2.9019949e-07 1.3602971e-06 7.2622051e-07 -1.2159192e-06 -0.0065420041 0 6042900 -0.0065420055 -0.0065420055 2.8612163e-07 1.3431798e-06 7.1704467e-07 -1.2018596e-06 -0.0065420055 0 6043000 -0.0065420069 -0.0065420069 2.8213852e-07 1.3264417e-06 7.0807241e-07 -1.1880986e-06 -0.0065420069 0 6043100 -0.0065420083 -0.0065420083 2.7824749e-07 1.3100719e-06 6.992979e-07 -1.1746274e-06 -0.0065420083 0 6043200 -0.0065420096 -0.0065420096 2.7444601e-07 1.29406e-06 6.9071554e-07 -1.1614375e-06 -0.0065420096 0 6043300 -0.006542011 -0.006542011 2.7073158e-07 1.2783958e-06 6.8231987e-07 -1.1485209e-06 -0.006542011 0 6043400 -0.0065420123 -0.0065420123 2.671018e-07 1.2630694e-06 6.7410563e-07 -1.1358696e-06 -0.0065420123 0 6043500 -0.0065420137 -0.0065420137 2.6355432e-07 1.2480713e-06 6.6606773e-07 -1.1234761e-06 -0.0065420137 0 6043600 -0.006542015 -0.006542015 2.6008688e-07 1.2333924e-06 6.5820124e-07 -1.111333e-06 -0.006542015 0 6043700 -0.0065420163 -0.0065420163 2.5669727e-07 1.2190237e-06 6.5050136e-07 -1.0994332e-06 -0.0065420163 0 6043800 -0.0065420176 -0.0065420176 2.5338336e-07 1.2049566e-06 6.4296349e-07 -1.08777e-06 -0.0065420176 0 6043900 -0.0065420189 -0.0065420189 2.5014308e-07 1.1911827e-06 6.3558315e-07 -1.0763366e-06 -0.0065420189 0 6043943 -0.0065420195 -0.0065420195 2.4877188e-07 1.1853481e-06 6.3245695e-07 -1.0714894e-06 -0.0065420195 0 Loop time of 46.5908 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654174097745 -0.00654201945004 -0.00654201946289 Force two-norm initial, final = 3.33052e-05 3.58435e-06 Force max component initial, final = 3.14682e-05 8.08091e-07 Final line search alpha, max atom move = 1 8.08091e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.17 | 42.17 | 42.17 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0992 | 1.0992 | 1.0992 | 0.0 | 2.36 Output | 0.019979 | 0.019979 | 0.019979 | 0.0 | 0.04 Modify | 0.070188 | 0.070188 | 0.070188 | 0.0 | 0.15 Other | | 3.231 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6043943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6043943 -0.0065401441 -0.0065401441 0.0026846726 -0.0017826705 0.00040435547 0.0094323329 -0.0065401441 0 6044000 -0.0065401508 -0.0065401508 2.394711e-06 -6.8232575e-05 9.2467678e-07 7.4492031e-05 -0.0065401508 0 6044100 -0.0065401556 -0.0065401556 1.3700457e-06 6.2155625e-06 3.1261242e-06 -5.2315496e-06 -0.0065401556 0 6044200 -0.0065401603 -0.0065401603 1.3403849e-06 6.1608143e-06 2.9640741e-06 -5.1037337e-06 -0.0065401603 0 6044300 -0.0065401648 -0.0065401648 1.3112829e-06 5.9985878e-06 2.8870085e-06 -4.9517475e-06 -0.0065401648 0 6044400 -0.0065401691 -0.0065401691 1.2826706e-06 5.8415556e-06 2.8127074e-06 -4.8062512e-06 -0.0065401691 0 6044500 -0.0065401733 -0.0065401733 1.2545622e-06 5.6897865e-06 2.7408175e-06 -4.6669173e-06 -0.0065401733 0 6044600 -0.0065401774 -0.0065401774 1.2269693e-06 5.5430842e-06 2.6712531e-06 -4.5334294e-06 -0.0065401774 0 6044700 -0.0065401813 -0.0065401813 1.1999008e-06 5.4012598e-06 2.6039323e-06 -4.4054897e-06 -0.0065401813 0 6044800 -0.0065401851 -0.0065401851 1.1733635e-06 5.264132e-06 2.5387762e-06 -4.2828176e-06 -0.0065401851 0 6044900 -0.0065401888 -0.0065401888 1.1473621e-06 5.1315266e-06 2.4757087e-06 -4.165149e-06 -0.0065401888 0 6045000 -0.0065401924 -0.0065401924 1.1218995e-06 5.0032766e-06 2.4146568e-06 -4.052235e-06 -0.0065401924 0 6045100 -0.0065401959 -0.0065401959 1.0969768e-06 4.8792218e-06 2.3555497e-06 -3.943841e-06 -0.0065401959 0 6045200 -0.0065401993 -0.0065401993 1.072594e-06 4.7592081e-06 2.2983195e-06 -3.8397456e-06 -0.0065401993 0 6045300 -0.0065402027 -0.0065402027 1.0487495e-06 4.6430879e-06 2.2429006e-06 -3.73974e-06 -0.0065402027 0 6045400 -0.0065402059 -0.0065402059 1.0254406e-06 4.530719e-06 2.18923e-06 -3.6436272e-06 -0.0065402059 0 6045500 -0.006540209 -0.006540209 1.0026637e-06 4.4219652e-06 2.1372468e-06 -3.5512211e-06 -0.006540209 0 6045600 -0.0065402121 -0.0065402121 9.8041402e-07 4.3166956e-06 2.0868923e-06 -3.4623458e-06 -0.0065402121 0 6045700 -0.0065402151 -0.0065402151 9.5868632e-07 4.2147842e-06 2.0381102e-06 -3.3768354e-06 -0.0065402151 0 6045800 -0.006540218 -0.006540218 9.3747446e-07 4.1161101e-06 1.9908459e-06 -3.2945327e-06 -0.006540218 0 6045900 -0.0065402209 -0.0065402209 9.1677174e-07 4.0205573e-06 1.9450471e-06 -3.2152891e-06 -0.0065402209 0 6046000 -0.0065402237 -0.0065402237 8.9657093e-07 3.928014e-06 1.9006631e-06 -3.1389643e-06 -0.0065402237 0 6046100 -0.0065402264 -0.0065402264 8.7686437e-07 3.8383729e-06 1.8576453e-06 -3.065425e-06 -0.0065402264 0 6046200 -0.0065402291 -0.0065402291 8.5764399e-07 3.7515308e-06 1.8159467e-06 -2.9945455e-06 -0.0065402291 0 6046300 -0.0065402317 -0.0065402317 8.3890142e-07 3.6673885e-06 1.775522e-06 -2.9262062e-06 -0.0065402317 0 6046400 -0.0065402343 -0.0065402343 8.2062801e-07 3.5858505e-06 1.7363278e-06 -2.8602943e-06 -0.0065402343 0 6046500 -0.0065402368 -0.0065402368 8.0281492e-07 3.5068253e-06 1.6983219e-06 -2.7967024e-06 -0.0065402368 0 6046600 -0.0065402393 -0.0065402393 7.8545312e-07 3.4302245e-06 1.6614638e-06 -2.7353289e-06 -0.0065402393 0 6046700 -0.0065402417 -0.0065402417 7.6853346e-07 3.3559632e-06 1.6257145e-06 -2.6760773e-06 -0.0065402417 0 6046800 -0.0065402441 -0.0065402441 7.5204671e-07 3.2839598e-06 1.5910364e-06 -2.6188561e-06 -0.0065402441 0 6046900 -0.0065402464 -0.0065402464 7.3598354e-07 3.2141357e-06 1.5573932e-06 -2.5635783e-06 -0.0065402464 0 6047000 -0.0065402487 -0.0065402487 7.2033464e-07 3.1464154e-06 1.5247499e-06 -2.5101614e-06 -0.0065402487 0 6047100 -0.006540251 -0.006540251 7.0509068e-07 3.0807261e-06 1.4930727e-06 -2.4585268e-06 -0.006540251 0 6047200 -0.0065402532 -0.0065402532 6.9024236e-07 3.0169978e-06 1.4623293e-06 -2.4086e-06 -0.0065402532 0 6047300 -0.0065402554 -0.0065402554 6.7578039e-07 2.9551631e-06 1.4324882e-06 -2.3603101e-06 -0.0065402554 0 6047400 -0.0065402576 -0.0065402576 6.6169558e-07 2.8951571e-06 1.4035192e-06 -2.3135896e-06 -0.0065402576 0 6047500 -0.0065402597 -0.0065402597 6.479788e-07 2.8369174e-06 1.3753932e-06 -2.2683743e-06 -0.0065402597 0 6047600 -0.0065402618 -0.0065402618 6.3462101e-07 2.7803839e-06 1.3480821e-06 -2.224603e-06 -0.0065402618 0 6047700 -0.0065402638 -0.0065402638 6.216133e-07 2.7254986e-06 1.3215589e-06 -2.1822175e-06 -0.0065402638 0 6047800 -0.0065402659 -0.0065402659 6.0894684e-07 2.6722058e-06 1.2957972e-06 -2.1411625e-06 -0.0065402659 0 6047900 -0.0065402679 -0.0065402679 5.9661294e-07 2.6204517e-06 1.2707721e-06 -2.101385e-06 -0.0065402679 0 6048000 -0.0065402698 -0.0065402698 5.8460306e-07 2.5701847e-06 1.2464591e-06 -2.0628346e-06 -0.0065402698 0 6048100 -0.0065402718 -0.0065402718 5.7290878e-07 2.5213549e-06 1.2228349e-06 -2.0254634e-06 -0.0065402718 0 6048200 -0.0065402737 -0.0065402737 5.6152183e-07 2.4739142e-06 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-0.00654029 0 6049200 -0.0065402917 -0.0065402917 4.6284968e-07 2.0665177e-06 1.0024929e-06 -1.6804616e-06 -0.0065402917 0 6049300 -0.0065402934 -0.0065402934 4.5434318e-07 2.0316444e-06 9.855786e-07 -1.6541935e-06 -0.0065402934 0 6049400 -0.006540295 -0.006540295 4.4605729e-07 1.9977031e-06 9.6911375e-07 -1.6286449e-06 -0.006540295 0 6049500 -0.0065402967 -0.0065402967 4.3798585e-07 1.9646638e-06 9.5308412e-07 -1.6037903e-06 -0.0065402967 0 6049600 -0.0065402983 -0.0065402983 4.3012284e-07 1.9324978e-06 9.3747597e-07 -1.5796052e-06 -0.0065402983 0 6049700 -0.0065402999 -0.0065402999 4.2246241e-07 1.9011772e-06 9.2227603e-07 -1.556066e-06 -0.0065402999 0 6049800 -0.0065403015 -0.0065403015 4.1499885e-07 1.8706754e-06 9.074715e-07 -1.5331504e-06 -0.0065403015 0 6049900 -0.0065403031 -0.0065403031 4.077266e-07 1.8409664e-06 8.9305e-07 -1.5108366e-06 -0.0065403031 0 6050000 -0.0065403047 -0.0065403047 4.0064026e-07 1.8120253e-06 8.7899959e-07 -1.4891041e-06 -0.0065403047 0 6050100 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1.2347241e-06 5.9846953e-07 -1.0535951e-06 -0.0065403434 0 6052900 -0.0065403446 -0.0065403446 2.5638638e-07 1.2202616e-06 5.9143795e-07 -1.0425404e-06 -0.0065403446 0 6053000 -0.0065403459 -0.0065403459 2.5298547e-07 1.2061092e-06 5.8455713e-07 -1.0317099e-06 -0.0065403459 0 6053100 -0.0065403471 -0.0065403471 2.4966125e-07 1.1922581e-06 5.7782282e-07 -1.0210972e-06 -0.0065403471 0 6053200 -0.0065403483 -0.0065403483 2.4641162e-07 1.1787e-06 5.7123097e-07 -1.0106961e-06 -0.0065403483 0 6053300 -0.0065403495 -0.0065403495 2.4323456e-07 1.1654268e-06 5.6477766e-07 -1.0005008e-06 -0.0065403495 0 6053400 -0.0065403507 -0.0065403507 2.4012803e-07 1.1524304e-06 5.5845904e-07 -9.9050539e-07 -0.0065403507 0 6053500 -0.0065403518 -0.0065403518 2.3709014e-07 1.1397035e-06 5.5227143e-07 -9.8070446e-07 -0.0065403518 0 6053600 -0.006540353 -0.006540353 2.3411901e-07 1.1272384e-06 5.4621122e-07 -9.7109259e-07 -0.006540353 0 6053700 -0.0065403542 -0.0065403542 2.3121283e-07 1.1150281e-06 5.4027499e-07 -9.6166459e-07 -0.0065403542 0 6053800 -0.0065403553 -0.0065403553 2.2836983e-07 1.1030657e-06 5.3445933e-07 -9.524155e-07 -0.0065403553 0 6053900 -0.0065403565 -0.0065403565 2.255883e-07 1.0913443e-06 5.2876101e-07 -9.4334044e-07 -0.0065403565 0 6053943 -0.006540357 -0.006540357 2.2441074e-07 1.0863767e-06 5.2634602e-07 -9.394905e-07 -0.006540357 0 Loop time of 46.6826 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654014407337 -0.00654035694669 -0.00654035695809 Force two-norm initial, final = 2.64099e-05 3.37661e-06 Force max component initial, final = 2.49608e-05 7.21491e-07 Final line search alpha, max atom move = 1 7.21491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.715 | 42.715 | 42.715 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94661 | 0.94661 | 0.94661 | 0.0 | 2.03 Output | 0.003648 | 0.003648 | 0.003648 | 0.0 | 0.01 Modify | 0.052695 | 0.052695 | 0.052695 | 0.0 | 0.11 Other | | 2.965 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6053943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6053943 -0.0065391394 -0.0065391394 0.0017620433 -0.0011479018 0.00050318347 0.0059308482 -0.0065391394 0 6054000 -0.0065391426 -0.0065391426 1.7196802e-06 -4.6567129e-05 5.9484794e-06 4.577769e-05 -0.0065391426 0 6054100 -0.0065391454 -0.0065391454 1.0611133e-06 4.4857996e-06 2.1310692e-06 -3.4335288e-06 -0.0065391454 0 6054200 -0.0065391481 -0.0065391481 1.0368361e-06 4.4556692e-06 2.0146418e-06 -3.3598026e-06 -0.0065391481 0 6054300 -0.0065391508 -0.0065391508 1.0131534e-06 4.345319e-06 1.9650678e-06 -3.2709266e-06 -0.0065391508 0 6054400 -0.0065391534 -0.0065391534 9.9002235e-07 4.2383481e-06 1.9172597e-06 -3.1855407e-06 -0.0065391534 0 6054500 -0.0065391559 -0.0065391559 9.674377e-07 4.1348352e-06 1.8709599e-06 -3.103482e-06 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-1.2709125e-06 -0.0065392347 0 6059200 -0.006539236 -0.006539236 3.6398588e-07 1.6128893e-06 7.321561e-07 -1.2530878e-06 -0.006539236 0 6059300 -0.0065392373 -0.0065392373 3.576517e-07 1.5879004e-06 7.2078196e-07 -1.2357273e-06 -0.0065392373 0 6059400 -0.0065392385 -0.0065392385 3.5148075e-07 1.5635571e-06 7.0970044e-07 -1.2188153e-06 -0.0065392385 0 6059500 -0.0065392397 -0.0065392397 3.4546834e-07 1.5398391e-06 6.989025e-07 -1.2023366e-06 -0.0065392397 0 6059600 -0.006539241 -0.006539241 3.3960992e-07 1.5167271e-06 6.8837938e-07 -1.1862767e-06 -0.006539241 0 6059700 -0.0065392422 -0.0065392422 3.3390104e-07 1.4942021e-06 6.7812264e-07 -1.1706217e-06 -0.0065392422 0 6059800 -0.0065392434 -0.0065392434 3.2833741e-07 1.4722461e-06 6.6812408e-07 -1.155358e-06 -0.0065392434 0 6059900 -0.0065392446 -0.0065392446 3.2291484e-07 1.4508415e-06 6.5837583e-07 -1.1404728e-06 -0.0065392446 0 6060000 -0.0065392458 -0.0065392458 3.1762929e-07 1.4299714e-06 6.4887023e-07 -1.1259538e-06 -0.0065392458 0 6060100 -0.006539247 -0.006539247 3.124768e-07 1.4096193e-06 6.3959994e-07 -1.1117889e-06 -0.006539247 0 6060200 -0.0065392482 -0.0065392482 3.0745356e-07 1.3897695e-06 6.3055781e-07 -1.0979666e-06 -0.0065392482 0 6060300 -0.0065392493 -0.0065392493 3.0255585e-07 1.3704067e-06 6.2173695e-07 -1.0844761e-06 -0.0065392493 0 6060400 -0.0065392505 -0.0065392505 2.9778006e-07 1.3515161e-06 6.131307e-07 -1.0713066e-06 -0.0065392505 0 6060500 -0.0065392516 -0.0065392516 2.931227e-07 1.3330834e-06 6.0473262e-07 -1.0584479e-06 -0.0065392516 0 6060600 -0.0065392528 -0.0065392528 2.8858038e-07 1.3150949e-06 5.9653648e-07 -1.0458902e-06 -0.0065392528 0 6060700 -0.0065392539 -0.0065392539 2.8414979e-07 1.2975372e-06 5.8853627e-07 -1.0336241e-06 -0.0065392539 0 6060800 -0.006539255 -0.006539255 2.7982775e-07 1.2803974e-06 5.8072614e-07 -1.0216403e-06 -0.006539255 0 6060900 -0.0065392561 -0.0065392561 2.7561115e-07 1.2636631e-06 5.7310049e-07 -1.0099302e-06 -0.0065392561 0 6061000 -0.0065392572 -0.0065392572 2.7149699e-07 1.2473223e-06 5.6565387e-07 -9.9848518e-07 -0.0065392572 0 6061100 -0.0065392583 -0.0065392583 2.6748234e-07 1.2313632e-06 5.5838099e-07 -9.8729721e-07 -0.0065392583 0 6061200 -0.0065392594 -0.0065392594 2.6356437e-07 1.2157747e-06 5.5127679e-07 -9.7635839e-07 -0.0065392594 0 6061285 -0.0065392603 -0.0065392603 2.6034599e-07 1.2029588e-06 5.4543598e-07 -9.6735677e-07 -0.0065392603 0 Loop time of 34.2078 on 1 procs for 7342 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653913936898 -0.00653926034085 -0.00653926034085 Force two-norm initial, final = 1.69401e-05 3.29016e-06 Force max component initial, final = 1.5698e-05 6.81361e-07 Final line search alpha, max atom move = 0.5 3.40681e-07 Iterations, force evaluations = 7342 7343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.969 | 30.969 | 30.969 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0116 | 1.0116 | 1.0116 | 0.0 | 2.96 Output | 0.041078 | 0.041078 | 0.041078 | 0.0 | 0.12 Modify | 0.024522 | 0.024522 | 0.024522 | 0.0 | 0.07 Other | | 2.162 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6061285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6061285 -0.0065384411 -0.0065384411 0.0012009166 -0.00050880599 0.00056955576 0.0035420001 -0.0065384411 0 6061300 -0.0065384418 -0.0065384418 0.00014083766 -0.00044051099 -2.7070545e-06 0.00086573103 -0.0065384418 0 6061400 -0.0065384437 -0.0065384437 7.3024745e-07 2.3175641e-06 1.7761987e-06 -1.9030205e-06 -0.0065384437 0 6061500 -0.0065384454 -0.0065384454 7.1323028e-07 2.9798246e-06 1.3048939e-06 -2.1450277e-06 -0.0065384454 0 6061600 -0.0065384471 -0.0065384471 6.974237e-07 2.9159847e-06 1.2747733e-06 -2.0984869e-06 -0.0065384471 0 6061700 -0.0065384488 -0.0065384488 6.820346e-07 2.8524858e-06 1.2470837e-06 -2.0534657e-06 -0.0065384488 0 6061800 -0.0065384505 -0.0065384505 6.6705352e-07 2.7909181e-06 1.2202306e-06 -2.0099881e-06 -0.0065384505 0 6061900 -0.0065384521 -0.0065384521 6.5247075e-07 2.7312196e-06 1.1941815e-06 -1.9679888e-06 -0.0065384521 0 6062000 -0.0065384537 -0.0065384537 6.3827661e-07 2.673326e-06 1.1689096e-06 -1.9274058e-06 -0.0065384537 0 6062100 -0.0065384553 -0.0065384553 6.2446154e-07 2.6171757e-06 1.144389e-06 -1.8881802e-06 -0.0065384553 0 6062200 -0.0065384568 -0.0065384568 6.1101608e-07 2.5627092e-06 1.1205947e-06 -1.8502556e-06 -0.0065384568 0 6062300 -0.0065384584 -0.0065384584 5.9793088e-07 2.509869e-06 1.0975025e-06 -1.8135789e-06 -0.0065384584 0 6062400 -0.0065384599 -0.0065384599 5.8519674e-07 2.4586e-06 1.0750892e-06 -1.7780989e-06 -0.0065384599 0 6062500 -0.0065384614 -0.0065384614 5.7280458e-07 2.4088489e-06 1.0533322e-06 -1.7437674e-06 -0.0065384614 0 6062600 -0.0065384629 -0.0065384629 5.6074548e-07 2.3605646e-06 1.0322098e-06 -1.710538e-06 -0.0065384629 0 6062700 -0.0065384643 -0.0065384643 5.4901066e-07 2.3136976e-06 1.0117013e-06 -1.6783669e-06 -0.0065384643 0 6062800 -0.0065384657 -0.0065384657 5.3759152e-07 2.2682004e-06 9.9178623e-07 -1.647212e-06 -0.0065384657 0 6062900 -0.0065384672 -0.0065384672 5.264796e-07 2.2240269e-06 9.7244525e-07 -1.6170334e-06 -0.0065384672 0 6063000 -0.0065384686 -0.0065384686 5.1566661e-07 2.1811331e-06 9.5365948e-07 -1.5877927e-06 -0.0065384686 0 6063100 -0.0065384699 -0.0065384699 5.0514444e-07 2.1394762e-06 9.3541079e-07 -1.5594537e-06 -0.0065384699 0 6063200 -0.0065384713 -0.0065384713 4.9490515e-07 2.0990152e-06 9.1768163e-07 -1.5319814e-06 -0.0065384713 0 6063300 -0.0065384727 -0.0065384727 4.8494096e-07 2.0597105e-06 9.0045508e-07 -1.5053427e-06 -0.0065384727 0 6063400 -0.006538474 -0.006538474 4.7524429e-07 2.0215238e-06 8.8371483e-07 -1.4795058e-06 -0.006538474 0 6063500 -0.0065384753 -0.0065384753 4.6580769e-07 1.9844184e-06 8.6744509e-07 -1.4544404e-06 -0.0065384753 0 6063600 -0.0065384766 -0.0065384766 4.5662393e-07 1.9483586e-06 8.5163064e-07 -1.4301174e-06 -0.0065384766 0 6063700 -0.0065384779 -0.0065384779 4.4768593e-07 1.9133102e-06 8.3625679e-07 -1.4065092e-06 -0.0065384779 0 6063800 -0.0065384792 -0.0065384792 4.3898677e-07 1.8792402e-06 8.2130935e-07 -1.3835893e-06 -0.0065384792 0 6063900 -0.0065384805 -0.0065384805 4.3051975e-07 1.8461167e-06 8.0677463e-07 -1.3613321e-06 -0.0065384805 0 6064000 -0.0065384817 -0.0065384817 4.2227828e-07 1.813909e-06 7.9263938e-07 -1.3397135e-06 -0.0065384817 0 6064100 -0.006538483 -0.006538483 4.1425597e-07 1.7825873e-06 7.7889086e-07 -1.3187103e-06 -0.006538483 0 6064200 -0.0065384842 -0.0065384842 4.0644659e-07 1.7521231e-06 7.655167e-07 -1.2983001e-06 -0.0065384842 0 6064300 -0.0065384854 -0.0065384854 3.9884406e-07 1.7224888e-06 7.5250501e-07 -1.2784616e-06 -0.0065384854 0 6064400 -0.0065384867 -0.0065384867 3.9144249e-07 1.6936576e-06 7.3984429e-07 -1.2591744e-06 -0.0065384867 0 6064500 -0.0065384879 -0.0065384879 3.8423611e-07 1.6656038e-06 7.2752342e-07 -1.2404189e-06 -0.0065384879 0 6064600 -0.006538489 -0.006538489 3.7721935e-07 1.6383028e-06 7.1553169e-07 -1.2221764e-06 -0.006538489 0 6064700 -0.0065384902 -0.0065384902 3.7038674e-07 1.6117304e-06 7.038587e-07 -1.2044289e-06 -0.0065384902 0 6064800 -0.0065384914 -0.0065384914 3.63733e-07 1.5858636e-06 6.9249447e-07 -1.187159e-06 -0.0065384914 0 6064900 -0.0065384926 -0.0065384926 3.5725298e-07 1.56068e-06 6.814293e-07 -1.1703503e-06 -0.0065384926 0 6065000 -0.0065384937 -0.0065384937 3.5094169e-07 1.536158e-06 6.7065387e-07 -1.1539868e-06 -0.0065384937 0 6065100 -0.0065384949 -0.0065384949 3.4479426e-07 1.5122769e-06 6.6015916e-07 -1.1380533e-06 -0.0065384949 0 6065200 -0.006538496 -0.006538496 3.3880595e-07 1.4890166e-06 6.4993643e-07 -1.1225352e-06 -0.006538496 0 6065300 -0.0065384971 -0.0065384971 3.3297218e-07 1.4663577e-06 6.3997725e-07 -1.1074184e-06 -0.0065384971 0 6065400 -0.0065384982 -0.0065384982 3.272885e-07 1.4442813e-06 6.3027349e-07 -1.0926893e-06 -0.0065384982 0 6065500 -0.0065384993 -0.0065384993 3.2175057e-07 1.4227695e-06 6.2081727e-07 -1.0783351e-06 -0.0065384993 0 6065600 -0.0065385004 -0.0065385004 3.1635418e-07 1.4018047e-06 6.1160099e-07 -1.0643432e-06 -0.0065385004 0 6065700 -0.0065385015 -0.0065385015 3.1109526e-07 1.38137e-06 6.0261732e-07 -1.0507016e-06 -0.0065385015 0 6065800 -0.0065385026 -0.0065385026 3.0596982e-07 1.3614492e-06 5.9385911e-07 -1.0373989e-06 -0.0065385026 0 6065900 -0.0065385037 -0.0065385037 3.0097403e-07 1.3420264e-06 5.8531954e-07 -1.0244239e-06 -0.0065385037 0 6066000 -0.0065385048 -0.0065385048 2.9610415e-07 1.3230865e-06 5.7699195e-07 -1.011766e-06 -0.0065385048 0 6066100 -0.0065385058 -0.0065385058 2.9135655e-07 1.3046147e-06 5.6886993e-07 -9.9941496e-07 -0.0065385058 0 6066200 -0.0065385069 -0.0065385069 2.867277e-07 1.2865967e-06 5.6094726e-07 -9.873609e-07 -0.0065385069 0 6066300 -0.0065385079 -0.0065385079 2.8221419e-07 1.2690189e-06 5.5321796e-07 -9.7559433e-07 -0.0065385079 0 6066400 -0.0065385089 -0.0065385089 2.7781272e-07 1.251868e-06 5.4567623e-07 -9.6410609e-07 -0.0065385089 0 6066500 -0.00653851 -0.00653851 2.7352007e-07 1.2351311e-06 5.3831646e-07 -9.528874e-07 -0.00653851 0 6066600 -0.006538511 -0.006538511 2.6933309e-07 1.2187958e-06 5.3113321e-07 -9.4192978e-07 -0.006538511 0 6066700 -0.006538512 -0.006538512 2.6524879e-07 1.2028502e-06 5.2412127e-07 -9.3122509e-07 -0.006538512 0 6066800 -0.006538513 -0.006538513 2.6126421e-07 1.1872825e-06 5.1727554e-07 -9.2076542e-07 -0.006538513 0 6066900 -0.006538514 -0.006538514 2.5737651e-07 1.1720817e-06 5.1059112e-07 -9.1054325e-07 -0.006538514 0 6067000 -0.006538515 -0.006538515 2.5358292e-07 1.1572367e-06 5.0406327e-07 -9.0055124e-07 -0.006538515 0 6067100 -0.006538516 -0.006538516 2.4988077e-07 1.1427373e-06 4.976874e-07 -8.9078237e-07 -0.006538516 0 6067200 -0.006538517 -0.006538517 2.4626745e-07 1.1285731e-06 4.9145905e-07 -8.8122985e-07 -0.006538517 0 6067300 -0.006538518 -0.006538518 2.4274044e-07 1.1147345e-06 4.8537395e-07 -8.7188715e-07 -0.006538518 0 6067400 -0.006538519 -0.006538519 2.392973e-07 1.1012119e-06 4.7942794e-07 -8.6274793e-07 -0.006538519 0 6067500 -0.0065385199 -0.0065385199 2.3593564e-07 1.0879961e-06 4.7361698e-07 -8.5380616e-07 -0.0065385199 0 6067600 -0.0065385209 -0.0065385209 2.3265317e-07 1.0750782e-06 4.6793718e-07 -8.450559e-07 -0.0065385209 0 6067700 -0.0065385219 -0.0065385219 2.2944767e-07 1.0624498e-06 4.6238478e-07 -8.3649153e-07 -0.0065385219 0 6067800 -0.0065385228 -0.0065385228 2.2631696e-07 1.0501023e-06 4.5695614e-07 -8.2810757e-07 -0.0065385228 0 6067900 -0.0065385238 -0.0065385238 2.2325894e-07 1.0380279e-06 4.5164772e-07 -8.1989876e-07 -0.0065385238 0 6068000 -0.0065385247 -0.0065385247 2.2027158e-07 1.0262186e-06 4.464561e-07 -8.1185997e-07 -0.0065385247 0 6068100 -0.0065385256 -0.0065385256 2.1735291e-07 1.014667e-06 4.4137798e-07 -8.039863e-07 -0.0065385256 0 6068200 -0.0065385266 -0.0065385266 2.14501e-07 1.0033659e-06 4.3641016e-07 -7.96273e-07 -0.0065385266 0 6068300 -0.0065385275 -0.0065385275 2.11714e-07 9.9230796e-07 4.3154952e-07 -7.8871548e-07 -0.0065385275 0 6068400 -0.0065385284 -0.0065385284 2.0899011e-07 9.8148657e-07 4.2679309e-07 -7.8130932e-07 -0.0065385284 0 6068500 -0.0065385293 -0.0065385293 2.0632758e-07 9.7089503e-07 4.2213793e-07 -7.7405022e-07 -0.0065385293 0 6068600 -0.0065385302 -0.0065385302 2.0372473e-07 9.6052697e-07 4.1758127e-07 -7.6693404e-07 -0.0065385302 0 6068700 -0.0065385311 -0.0065385311 2.011799e-07 9.5037614e-07 4.1312034e-07 -7.5995678e-07 -0.0065385311 0 6068800 -0.006538532 -0.006538532 1.986915e-07 9.4043656e-07 4.0875252e-07 -7.5311459e-07 -0.006538532 0 6068900 -0.0065385329 -0.0065385329 1.9625798e-07 9.307024e-07 4.0447524e-07 -7.4640371e-07 -0.0065385329 0 6069000 -0.0065385338 -0.0065385338 1.9387783e-07 9.2116802e-07 4.0028602e-07 -7.3982055e-07 -0.0065385338 0 6069100 -0.0065385347 -0.0065385347 1.9154962e-07 9.1182798e-07 3.9618248e-07 -7.3336159e-07 -0.0065385347 0 6069200 -0.0065385356 -0.0065385356 1.8927193e-07 9.0267698e-07 3.9216228e-07 -7.2702346e-07 -0.0065385356 0 6069300 -0.0065385364 -0.0065385364 1.8704338e-07 8.9370988e-07 3.8822317e-07 -7.208029e-07 -0.0065385364 0 6069400 -0.0065385373 -0.0065385373 1.8486266e-07 8.8492174e-07 3.8436295e-07 -7.1469673e-07 -0.0065385373 0 6069500 -0.0065385382 -0.0065385382 1.8272846e-07 8.7630774e-07 3.8057954e-07 -7.087019e-07 -0.0065385382 0 6069600 -0.006538539 -0.006538539 1.8063954e-07 8.6786322e-07 3.7687085e-07 -7.0281545e-07 -0.006538539 0 6069700 -0.0065385399 -0.0065385399 1.785947e-07 8.5958367e-07 3.7323491e-07 -6.9703449e-07 -0.0065385399 0 6069800 -0.0065385408 -0.0065385408 1.7659274e-07 8.514647e-07 3.6966979e-07 -6.9135627e-07 -0.0065385408 0 6069900 -0.0065385416 -0.0065385416 1.7463253e-07 8.4350206e-07 3.6617362e-07 -6.8577808e-07 -0.0065385416 0 6070000 -0.0065385424 -0.0065385424 1.7271296e-07 8.3569165e-07 3.6274459e-07 -6.8029735e-07 -0.0065385424 0 6070100 -0.0065385433 -0.0065385433 1.7083297e-07 8.2802948e-07 3.5938094e-07 -6.7491152e-07 -0.0065385433 0 6070200 -0.0065385441 -0.0065385441 1.6899149e-07 8.2051168e-07 3.5608098e-07 -6.6961818e-07 -0.0065385441 0 6070300 -0.0065385449 -0.0065385449 1.6718753e-07 8.131345e-07 3.5284304e-07 -6.6441494e-07 -0.0065385449 0 6070400 -0.0065385458 -0.0065385458 1.6542009e-07 8.058943e-07 3.4966552e-07 -6.5929954e-07 -0.0065385458 0 6070500 -0.0065385466 -0.0065385466 1.6368823e-07 7.9878756e-07 3.4654687e-07 -6.5426974e-07 -0.0065385466 0 6070600 -0.0065385474 -0.0065385474 1.6199101e-07 7.9181085e-07 3.4348559e-07 -6.493234e-07 -0.0065385474 0 6070700 -0.0065385482 -0.0065385482 1.6032755e-07 7.8496086e-07 3.4048021e-07 -6.4445841e-07 -0.0065385482 0 6070800 -0.006538549 -0.006538549 1.5869697e-07 7.7823438e-07 3.3752931e-07 -6.3967277e-07 -0.006538549 0 6070900 -0.0065385498 -0.0065385498 1.5709843e-07 7.7162829e-07 3.3463153e-07 -6.3496453e-07 -0.0065385498 0 6071000 -0.0065385506 -0.0065385506 1.5553108e-07 7.6513952e-07 3.317855e-07 -6.3033177e-07 -0.0065385506 0 6071100 -0.0065385514 -0.0065385514 1.5399416e-07 7.5876518e-07 3.2898997e-07 -6.2577266e-07 -0.0065385514 0 6071200 -0.0065385522 -0.0065385522 1.5248687e-07 7.5250237e-07 3.2624364e-07 -6.2128539e-07 -0.0065385522 0 6071285 -0.0065385529 -0.0065385529 1.5122842e-07 7.4726465e-07 3.2394704e-07 -6.1752644e-07 -0.0065385529 0 Loop time of 46.6156 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653844109149 -0.006538552898 -0.00653855290589 Force two-norm initial, final = 1.04931e-05 2.80897e-06 Force max component initial, final = 9.37641e-06 5.51344e-07 Final line search alpha, max atom move = 1 5.51344e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.031 | 42.031 | 42.031 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0511 | 1.0511 | 1.0511 | 0.0 | 2.25 Output | 0.023827 | 0.023827 | 0.023827 | 0.0 | 0.05 Modify | 0.068506 | 0.068506 | 0.068506 | 0.0 | 0.15 Other | | 3.441 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6071285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6071285 -0.0065385724 -0.0065385724 -2.6299719e-05 -1.875199e-08 -8.1862846e-06 -7.0694121e-05 -0.0065385724 0 6071300 -0.0065385725 -0.0065385725 -2.9414292e-06 5.9712192e-06 2.483383e-06 -1.727889e-05 -0.0065385725 0 6071400 -0.0065385733 -0.0065385733 1.4351447e-07 7.2560497e-07 3.1041999e-07 -6.0548154e-07 -0.0065385733 0 6071500 -0.0065385741 -0.0065385741 1.4226127e-07 7.1358243e-07 3.091211e-07 -5.9591972e-07 -0.0065385741 0 6071600 -0.0065385749 -0.0065385749 1.4101346e-07 7.0823772e-07 3.0679552e-07 -5.9199285e-07 -0.0065385749 0 6071700 -0.0065385756 -0.0065385756 1.397874e-07 7.0298803e-07 3.044973e-07 -5.8812313e-07 -0.0065385756 0 6071800 -0.0065385764 -0.0065385764 1.3858255e-07 6.9781989e-07 3.0223499e-07 -5.8430723e-07 -0.0065385764 0 6071900 -0.0065385772 -0.0065385772 1.3739844e-07 6.9273146e-07 3.0000782e-07 -5.8054397e-07 -0.0065385772 0 6072000 -0.0065385779 -0.0065385779 1.3623456e-07 6.8772089e-07 2.9781499e-07 -5.7683221e-07 -0.0065385779 0 6072100 -0.0065385787 -0.0065385787 1.3509046e-07 6.8278649e-07 2.9565572e-07 -5.7317085e-07 -0.0065385787 0 6072200 -0.0065385794 -0.0065385794 1.3396567e-07 6.7792653e-07 2.9352928e-07 -5.695588e-07 -0.0065385794 0 6072300 -0.0065385802 -0.0065385802 1.3285974e-07 6.7313935e-07 2.9143492e-07 -5.6599504e-07 -0.0065385802 0 6072400 -0.0065385809 -0.0065385809 1.3177226e-07 6.6842336e-07 2.8937195e-07 -5.6247853e-07 -0.0065385809 0 6072500 -0.0065385817 -0.0065385817 1.3070278e-07 6.6377697e-07 2.8733965e-07 -5.5900828e-07 -0.0065385817 0 6072600 -0.0065385824 -0.0065385824 1.296509e-07 6.5919868e-07 2.8533737e-07 -5.5558334e-07 -0.0065385824 0 6072700 -0.0065385832 -0.0065385832 1.2861622e-07 6.5468698e-07 2.8336446e-07 -5.5220276e-07 -0.0065385832 0 6072800 -0.0065385839 -0.0065385839 1.2759837e-07 6.5024046e-07 2.8142027e-07 -5.4886562e-07 -0.0065385839 0 6072900 -0.0065385846 -0.0065385846 1.2659695e-07 6.4585772e-07 2.7950419e-07 -5.4557106e-07 -0.0065385846 0 6073000 -0.0065385854 -0.0065385854 1.2561159e-07 6.4153735e-07 2.776156e-07 -5.4231818e-07 -0.0065385854 0 6073100 -0.0065385861 -0.0065385861 1.2464194e-07 6.3727805e-07 2.7575393e-07 -5.3910616e-07 -0.0065385861 0 6073200 -0.0065385868 -0.0065385868 1.2368766e-07 6.3307852e-07 2.739186e-07 -5.3593416e-07 -0.0065385868 0 6073300 -0.0065385875 -0.0065385875 1.2274839e-07 6.289375e-07 2.7210906e-07 -5.328014e-07 -0.0065385875 0 6073400 -0.0065385882 -0.0065385882 1.218238e-07 6.2485374e-07 2.7032476e-07 -5.2970709e-07 -0.0065385882 0 6073500 -0.0065385889 -0.0065385889 1.2091359e-07 6.2082609e-07 2.6856518e-07 -5.2665048e-07 -0.0065385889 0 6073600 -0.0065385896 -0.0065385896 1.2001743e-07 6.1685333e-07 2.6682979e-07 -5.2363084e-07 -0.0065385896 0 6073700 -0.0065385903 -0.0065385903 1.1913502e-07 6.1293437e-07 2.6511811e-07 -5.2064742e-07 -0.0065385903 0 6073800 -0.0065385911 -0.0065385911 1.1826606e-07 6.0906809e-07 2.6342965e-07 -5.1769956e-07 -0.0065385911 0 6073900 -0.0065385918 -0.0065385918 1.1741026e-07 6.0525341e-07 2.6176391e-07 -5.1478653e-07 -0.0065385918 0 6074000 -0.0065385924 -0.0065385924 1.1656734e-07 6.0148927e-07 2.6012045e-07 -5.1190769e-07 -0.0065385924 0 6074100 -0.0065385931 -0.0065385931 1.1573703e-07 5.9777467e-07 2.5849882e-07 -5.090624e-07 -0.0065385931 0 6074200 -0.0065385938 -0.0065385938 1.1491905e-07 5.941086e-07 2.5689856e-07 -5.0625001e-07 -0.0065385938 0 6074300 -0.0065385945 -0.0065385945 1.1411314e-07 5.9049008e-07 2.5531925e-07 -5.0346991e-07 -0.0065385945 0 6074400 -0.0065385952 -0.0065385952 1.1331906e-07 5.8691819e-07 2.5376049e-07 -5.0072149e-07 -0.0065385952 0 6074500 -0.0065385959 -0.0065385959 1.1253655e-07 5.8339199e-07 2.5222184e-07 -4.9800417e-07 -0.0065385959 0 6074600 -0.0065385966 -0.0065385966 1.1176537e-07 5.7991058e-07 2.5070293e-07 -4.9531739e-07 -0.0065385966 0 6074700 -0.0065385972 -0.0065385972 1.110053e-07 5.7647308e-07 2.4920337e-07 -4.9266056e-07 -0.0065385972 0 6074800 -0.0065385979 -0.0065385979 1.1025608e-07 5.7307864e-07 2.4772276e-07 -4.9003317e-07 -0.0065385979 0 6074900 -0.0065385986 -0.0065385986 1.0951751e-07 5.6972644e-07 2.4626076e-07 -4.8743467e-07 -0.0065385986 0 6075000 -0.0065385992 -0.0065385992 1.0878937e-07 5.6641565e-07 2.4481699e-07 -4.8486453e-07 -0.0065385992 0 6075100 -0.0065385999 -0.0065385999 1.0807144e-07 5.6314547e-07 2.4339111e-07 -4.8232226e-07 -0.0065385999 0 6075200 -0.0065386006 -0.0065386006 1.0736351e-07 5.5991514e-07 2.4198277e-07 -4.7980738e-07 -0.0065386006 0 6075300 -0.0065386012 -0.0065386012 1.0666539e-07 5.567239e-07 2.4059165e-07 -4.7731937e-07 -0.0065386012 0 6075400 -0.0065386019 -0.0065386019 1.0597688e-07 5.5357101e-07 2.3921741e-07 -4.7485778e-07 -0.0065386019 0 6075500 -0.0065386025 -0.0065386025 1.0529777e-07 5.5045575e-07 2.3785973e-07 -4.7242217e-07 -0.0065386025 0 6075600 -0.0065386032 -0.0065386032 1.046279e-07 5.4737743e-07 2.3651831e-07 -4.7001206e-07 -0.0065386032 0 6075700 -0.0065386038 -0.0065386038 1.0396707e-07 5.4433536e-07 2.3519286e-07 -4.6762702e-07 -0.0065386038 0 6075800 -0.0065386045 -0.0065386045 1.033151e-07 5.4132886e-07 2.3388306e-07 -4.6526663e-07 -0.0065386045 0 6075900 -0.0065386051 -0.0065386051 1.0267183e-07 5.383573e-07 2.3258864e-07 -4.6293046e-07 -0.0065386051 0 6076000 -0.0065386058 -0.0065386058 1.0203708e-07 5.3542003e-07 2.313093e-07 -4.606181e-07 -0.0065386058 0 6076100 -0.0065386064 -0.0065386064 1.0141068e-07 5.3251643e-07 2.3004479e-07 -4.5832916e-07 -0.0065386064 0 6076200 -0.006538607 -0.006538607 1.0079248e-07 5.2964589e-07 2.2879482e-07 -4.5606327e-07 -0.006538607 0 6076300 -0.0065386077 -0.0065386077 1.0018232e-07 5.2680781e-07 2.2755914e-07 -4.5382e-07 -0.0065386077 0 6076400 -0.0065386083 -0.0065386083 9.9580028e-08 5.2400161e-07 2.2633748e-07 -4.5159901e-07 -0.0065386083 0 6076500 -0.0065386089 -0.0065386089 9.8985473e-08 5.2122675e-07 2.2512961e-07 -4.4939994e-07 -0.0065386089 0 6076600 -0.0065386096 -0.0065386096 9.8398504e-08 5.1848266e-07 2.2393527e-07 -4.4722241e-07 -0.0065386096 0 6076700 -0.0065386102 -0.0065386102 9.7818977e-08 5.157688e-07 2.2275423e-07 -4.450661e-07 -0.0065386102 0 6076800 -0.0065386108 -0.0065386108 9.7246753e-08 5.1308464e-07 2.2158626e-07 -4.4293064e-07 -0.0065386108 0 6076900 -0.0065386114 -0.0065386114 9.6681692e-08 5.1042967e-07 2.2043112e-07 -4.4081572e-07 -0.0065386114 0 6077000 -0.006538612 -0.006538612 9.612367e-08 5.0780339e-07 2.192886e-07 -4.3872098e-07 -0.006538612 0 6077100 -0.0065386126 -0.0065386126 9.5572533e-08 5.052053e-07 2.1815847e-07 -4.3664617e-07 -0.0065386126 0 6077200 -0.0065386133 -0.0065386133 9.5028177e-08 5.0263491e-07 2.1704052e-07 -4.3459091e-07 -0.0065386133 0 6077300 -0.0065386139 -0.0065386139 9.449047e-08 5.0009178e-07 2.1593456e-07 -4.3255493e-07 -0.0065386139 0 6077400 -0.0065386145 -0.0065386145 9.3959289e-08 4.9757542e-07 2.1484036e-07 -4.3053791e-07 -0.0065386145 0 6077500 -0.0065386151 -0.0065386151 9.3434515e-08 4.9508539e-07 2.1375774e-07 -4.2853959e-07 -0.0065386151 0 6077600 -0.0065386157 -0.0065386157 9.2916039e-08 4.9262126e-07 2.1268651e-07 -4.2655965e-07 -0.0065386157 0 6077700 -0.0065386163 -0.0065386163 9.2403741e-08 4.9018259e-07 2.1162646e-07 -4.2459783e-07 -0.0065386163 0 6077800 -0.0065386169 -0.0065386169 9.1897507e-08 4.8776896e-07 2.1057742e-07 -4.2265385e-07 -0.0065386169 0 6077900 -0.0065386175 -0.0065386175 9.1397239e-08 4.8537996e-07 2.095392e-07 -4.2072744e-07 -0.0065386175 0 6078000 -0.0065386181 -0.0065386181 9.0902825e-08 4.8301519e-07 2.0851163e-07 -4.1881835e-07 -0.0065386181 0 6078100 -0.0065386186 -0.0065386186 9.0414161e-08 4.8067426e-07 2.0749453e-07 -4.1692631e-07 -0.0065386186 0 6078200 -0.0065386192 -0.0065386192 8.9931147e-08 4.7835679e-07 2.0648774e-07 -4.1505108e-07 -0.0065386192 0 6078300 -0.0065386198 -0.0065386198 8.9453682e-08 4.7606237e-07 2.0549107e-07 -4.1319239e-07 -0.0065386198 0 6078400 -0.0065386204 -0.0065386204 8.8981677e-08 4.7379068e-07 2.0450439e-07 -4.1135003e-07 -0.0065386204 0 6078500 -0.006538621 -0.006538621 8.8515024e-08 4.7154133e-07 2.0352751e-07 -4.0952376e-07 -0.006538621 0 6078600 -0.0065386216 -0.0065386216 8.805364e-08 4.6931395e-07 2.0256028e-07 -4.0771332e-07 -0.0065386216 0 6078700 -0.0065386221 -0.0065386221 8.7597439e-08 4.6710824e-07 2.0160257e-07 -4.059185e-07 -0.0065386221 0 6078800 -0.0065386227 -0.0065386227 8.7146325e-08 4.6492384e-07 2.0065422e-07 -4.0413908e-07 -0.0065386227 0 6078900 -0.0065386233 -0.0065386233 8.6700213e-08 4.6276041e-07 1.9971507e-07 -4.0237484e-07 -0.0065386233 0 6079000 -0.0065386239 -0.0065386239 8.6259015e-08 4.6061763e-07 1.9878499e-07 -4.0062557e-07 -0.0065386239 0 6079100 -0.0065386244 -0.0065386244 8.5822652e-08 4.5849519e-07 1.9786383e-07 -3.9889106e-07 -0.0065386244 0 6079200 -0.006538625 -0.006538625 8.5391047e-08 4.5639278e-07 1.9695147e-07 -3.9717111e-07 -0.006538625 0 6079300 -0.0065386255 -0.0065386255 8.4964108e-08 4.5431009e-07 1.9604775e-07 -3.9546551e-07 -0.0065386255 0 6079400 -0.0065386261 -0.0065386261 8.4541778e-08 4.5224682e-07 1.9515256e-07 -3.9377405e-07 -0.0065386261 0 6079500 -0.0065386267 -0.0065386267 8.4123962e-08 4.5020268e-07 1.9426577e-07 -3.9209656e-07 -0.0065386267 0 6079600 -0.0065386272 -0.0065386272 8.371059e-08 4.4817738e-07 1.9338723e-07 -3.9043284e-07 -0.0065386272 0 6079700 -0.0065386278 -0.0065386278 8.3301602e-08 4.4617065e-07 1.9251685e-07 -3.887827e-07 -0.0065386278 0 6079800 -0.0065386283 -0.0065386283 8.2896916e-08 4.4418222e-07 1.9165449e-07 -3.8714596e-07 -0.0065386283 0 6079900 -0.0065386289 -0.0065386289 8.249645e-08 4.4221179e-07 1.9080002e-07 -3.8552246e-07 -0.0065386289 0 6080000 -0.0065386294 -0.0065386294 8.2100158e-08 4.4025913e-07 1.8995335e-07 -3.83912e-07 -0.0065386294 0 6080100 -0.00653863 -0.00653863 8.1707969e-08 4.3832397e-07 1.8911435e-07 -3.8231442e-07 -0.00653863 0 6080200 -0.0065386305 -0.0065386305 8.13198e-08 4.3640604e-07 1.8828291e-07 -3.8072955e-07 -0.0065386305 0 6080300 -0.0065386311 -0.0065386311 8.0935616e-08 4.3450513e-07 1.8745893e-07 -3.7915721e-07 -0.0065386311 0 6080400 -0.0065386316 -0.0065386316 8.0555329e-08 4.3262095e-07 1.8664228e-07 -3.7759725e-07 -0.0065386316 0 6080500 -0.0065386322 -0.0065386322 8.0178885e-08 4.3075329e-07 1.8583287e-07 -3.7604951e-07 -0.0065386322 0 6080600 -0.0065386327 -0.0065386327 7.9806225e-08 4.289019e-07 1.850306e-07 -3.7451382e-07 -0.0065386327 0 6080700 -0.0065386332 -0.0065386332 7.9437301e-08 4.2706659e-07 1.8423536e-07 -3.7299006e-07 -0.0065386332 0 6080800 -0.0065386338 -0.0065386338 7.9072037e-08 4.252471e-07 1.8344706e-07 -3.7147805e-07 -0.0065386338 0 6080900 -0.0065386343 -0.0065386343 7.8710379e-08 4.234432e-07 1.8266559e-07 -3.6997764e-07 -0.0065386343 0 6081000 -0.0065386348 -0.0065386348 7.8352284e-08 4.2165469e-07 1.8189086e-07 -3.684887e-07 -0.0065386348 0 6081100 -0.0065386354 -0.0065386354 7.7997686e-08 4.1988136e-07 1.8112279e-07 -3.6701109e-07 -0.0065386354 0 6081200 -0.0065386359 -0.0065386359 7.764654e-08 4.1812299e-07 1.8036126e-07 -3.6554464e-07 -0.0065386359 0 6081285 -0.0065386363 -0.0065386363 7.7350738e-08 4.1664e-07 1.7971906e-07 -3.6430684e-07 -0.0065386363 0 Loop time of 46.3512 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065385724219 -0.00653863632738 -0.00653863633262 Force two-norm initial, final = 2.80675e-06 2.28975e-06 Force max component initial, final = 5.51344e-07 4.37152e-07 Final line search alpha, max atom move = 1 4.37152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.012 | 42.012 | 42.012 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0084 | 1.0084 | 1.0084 | 0.0 | 2.18 Output | 0.0034189 | 0.0034189 | 0.0034189 | 0.0 | 0.01 Modify | 0.092656 | 0.092656 | 0.092656 | 0.0 | 0.20 Other | | 3.235 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6081285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6081285 -0.0065394708 -0.0065394708 -0.0012256621 0.00026630344 -0.00036659613 -0.0035766936 -0.0065394708 0 6081300 -0.0065394714 -0.0065394714 -0.00014373271 0.00034985973 9.4818818e-05 -0.00087587669 -0.0065394714 0 6081400 -0.0065394721 -0.0065394721 -4.7024874e-07 -7.8739158e-07 -7.8022735e-07 1.5687272e-07 -0.0065394721 0 6081500 -0.0065394727 -0.0065394727 -4.5437832e-07 -1.2286597e-06 -5.7631478e-07 4.4183954e-07 -0.0065394727 0 6081600 -0.0065394733 -0.0065394733 -4.3978201e-07 -1.1882986e-06 -5.5622103e-07 4.251736e-07 -0.0065394733 0 6081700 -0.0065394739 -0.0065394739 -4.2567565e-07 -1.1482328e-06 -5.3758846e-07 4.0879433e-07 -0.0065394739 0 6081800 -0.0065394745 -0.0065394745 -4.1204094e-07 -1.1093961e-06 -5.1953662e-07 3.9280986e-07 -0.0065394745 0 6081900 -0.0065394751 -0.0065394751 -3.9886021e-07 -1.0717517e-06 -5.0204414e-07 3.7721522e-07 -0.0065394751 0 6082000 -0.0065394756 -0.0065394756 -3.8611656e-07 -1.0352619e-06 -4.8509286e-07 3.6200508e-07 -0.0065394756 0 6082100 -0.0065394762 -0.0065394762 -3.7379381e-07 -9.9989004e-07 -4.686652e-07 3.4717383e-07 -0.0065394762 0 6082200 -0.0065394767 -0.0065394767 -3.6187644e-07 -9.6560064e-07 -4.5274425e-07 3.3271556e-07 -0.0065394767 0 6082300 -0.0065394773 -0.0065394773 -3.5034959e-07 -9.323594e-07 -4.3731358e-07 3.1862421e-07 -0.0065394773 0 6082400 -0.0065394778 -0.0065394778 -3.3919901e-07 -9.0013316e-07 -4.223574e-07 3.0489352e-07 -0.0065394778 0 6082500 -0.0065394783 -0.0065394783 -3.2841104e-07 -8.6888979e-07 -4.0786041e-07 2.9151708e-07 -0.0065394783 0 6082600 -0.0065394788 -0.0065394788 -3.1797256e-07 -8.3859823e-07 -3.9380782e-07 2.7848836e-07 -0.0065394788 0 6082700 -0.0065394793 -0.0065394793 -3.0787102e-07 -8.0922841e-07 -3.8018536e-07 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2.6508784e-08 -1.2652703e-07 -0.0065395096 0 6090900 -0.0065395099 -0.0065395099 -9.7903795e-09 7.0481298e-08 2.7736462e-08 -1.275889e-07 -0.0065395099 0 6091000 -0.0065395103 -0.0065395103 -8.8848018e-09 7.3030612e-08 2.8930053e-08 -1.2861507e-07 -0.0065395103 0 6091100 -0.0065395106 -0.0065395106 -8.0026058e-09 7.5508223e-08 3.0090518e-08 -1.2960656e-07 -0.0065395106 0 6091200 -0.0065395109 -0.0065395109 -7.1431477e-09 7.7916128e-08 3.1218757e-08 -1.3056433e-07 -0.0065395109 0 6091285 -0.0065395111 -0.0065395111 -6.4300116e-09 7.9909495e-08 3.2153105e-08 -1.3135263e-07 -0.0065395111 0 Loop time of 46.3652 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653947082892 -0.00653951113384 -0.00653951113693 Force two-norm initial, final = 9.8809e-06 1.75847e-06 Force max component initial, final = 9.46924e-06 3.36718e-07 Final line search alpha, max atom move = 1 3.36718e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.497 | 41.497 | 41.497 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1941 | 1.1941 | 1.1941 | 0.0 | 2.58 Output | 0.044138 | 0.044138 | 0.044138 | 0.0 | 0.10 Modify | 0.051819 | 0.051819 | 0.051819 | 0.0 | 0.11 Other | | 3.578 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6091285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6091285 -0.0065406752 -0.0065406752 -0.0017045339 0.0010234298 -0.00047232864 -0.0056647027 -0.0065406752 0 6091300 -0.0065406766 -0.0065406766 -0.00020066697 0.00072107711 0.00011205828 -0.0014351363 -0.0065406766 0 6091400 -0.0065406779 -0.0065406779 -1.0504964e-06 -1.7134157e-06 -1.9571844e-06 5.1911098e-07 -0.0065406779 0 6091500 -0.006540679 -0.006540679 -1.0181928e-06 -2.710078e-06 -1.3556922e-06 1.0111918e-06 -0.006540679 0 6091600 -0.0065406801 -0.0065406801 -9.8803614e-07 -2.6380105e-06 -1.3161397e-06 9.9004175e-07 -0.0065406801 0 6091700 -0.0065406811 -0.0065406811 -9.5892048e-07 -2.5657413e-06 -1.2798613e-06 9.6884114e-07 -0.0065406811 0 6091800 -0.0065406821 -0.0065406821 -9.3080443e-07 -2.4955571e-06 -1.244661e-06 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-0.006540715 -0.006540715 -9.560815e-08 -2.2808904e-07 -1.1621113e-07 5.7475724e-08 -0.006540715 0 6101000 -0.0065407152 -0.0065407152 -9.3535387e-08 -2.2210365e-07 -1.132365e-07 5.4733989e-08 -0.0065407152 0 6101100 -0.0065407154 -0.0065407154 -9.1510491e-08 -2.1625737e-07 -1.103307e-07 5.2056602e-08 -0.0065407154 0 6101200 -0.0065407156 -0.0065407156 -8.9532139e-08 -2.1054651e-07 -1.0749189e-07 4.9441991e-08 -0.0065407156 0 6101285 -0.0065407157 -0.0065407157 -8.7886228e-08 -2.0579612e-07 -1.0513028e-07 4.7267721e-08 -0.0065407157 0 Loop time of 46.3308 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654067518242 -0.00654071571998 -0.00654071572186 Force two-norm initial, final = 1.56791e-05 1.36914e-06 Force max component initial, final = 1.4996e-05 2.55877e-07 Final line search alpha, max atom move = 1 2.55877e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.858 | 41.858 | 41.858 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1009 | 1.1009 | 1.1009 | 0.0 | 2.38 Output | 0.003552 | 0.003552 | 0.003552 | 0.0 | 0.01 Modify | 0.04809 | 0.04809 | 0.04809 | 0.0 | 0.10 Other | | 3.32 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6101285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6101285 -0.0065421718 -0.0065421718 -0.0021217177 0.0019198322 -0.00031548632 -0.007969499 -0.0065421718 0 6101300 -0.0065421748 -0.0065421748 -0.00025063343 0.0011196657 0.00020589552 -0.0020774615 -0.0065421748 0 6101400 -0.0065421772 -0.0065421772 -1.6027269e-06 -2.2442874e-06 -3.0085749e-06 4.4468158e-07 -0.0065421772 0 6101500 -0.0065421793 -0.0065421793 -1.5549469e-06 -3.770466e-06 -2.0997688e-06 1.205394e-06 -0.0065421793 0 6101600 -0.0065421813 -0.0065421813 -1.5102332e-06 -3.6793226e-06 -2.0432704e-06 1.1918934e-06 -0.0065421813 0 6101700 -0.0065421832 -0.0065421832 -1.4670906e-06 -3.5872113e-06 -1.9915629e-06 1.1775024e-06 -0.0065421832 0 6101800 -0.006542185 -0.006542185 -1.4254542e-06 -3.4976291e-06 -1.9413294e-06 1.1625959e-06 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-0.0065422325 0 6110900 -0.0065422327 -0.0065422327 -1.8617378e-07 -4.8513499e-07 -2.6990046e-07 1.9651413e-07 -0.0065422327 0 6111000 -0.0065422328 -0.0065422328 -1.8295708e-07 -4.7644919e-07 -2.6510347e-07 1.926814e-07 -0.0065422328 0 6111100 -0.006542233 -0.006542233 -1.7981102e-07 -4.6795183e-07 -2.6041024e-07 1.8892901e-07 -0.006542233 0 6111200 -0.0065422332 -0.0065422332 -1.7673372e-07 -4.5963811e-07 -2.5581816e-07 1.852551e-07 -0.0065422332 0 6111285 -0.0065422333 -0.0065422333 -1.7417073e-07 -4.5271234e-07 -2.5199248e-07 1.8219263e-07 -0.0065422333 0 Loop time of 46.4195 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006542171788 -0.00654223328203 -0.00654223328358 Force two-norm initial, final = 2.22309e-05 1.2466e-06 Force max component initial, final = 2.10946e-05 2.08114e-07 Final line search alpha, max atom move = 1 2.08114e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.399 | 41.399 | 41.399 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2579 | 1.2579 | 1.2579 | 0.0 | 2.71 Output | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.05 Modify | 0.043564 | 0.043564 | 0.043564 | 0.0 | 0.09 Other | | 3.695 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6111285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6111285 -0.0065443953 -0.0065443953 -0.0031421188 0.0018180483 -0.00089662357 -0.010347781 -0.0065443953 0 6111300 -0.0065444002 -0.0065444002 -0.00036990668 0.0013163786 0.00020171071 -0.0026278094 -0.0065444002 0 6111400 -0.0065444044 -0.0065444044 -2.186803e-06 -2.62739e-06 -4.0502383e-06 1.1721927e-07 -0.0065444044 0 6111500 -0.0065444081 -0.0065444081 -2.1225528e-06 -4.5288651e-06 -2.93836e-06 1.0995667e-06 -0.0065444081 0 6111600 -0.0065444116 -0.0065444116 -2.0622896e-06 -4.4263794e-06 -2.8642412e-06 1.1037516e-06 -0.0065444116 0 6111700 -0.0065444149 -0.0065444149 -2.0041838e-06 -4.3222914e-06 -2.7960587e-06 1.1057986e-06 -0.0065444149 0 6111800 -0.0065444181 -0.0065444181 -1.9481433e-06 -4.2209403e-06 -2.7297416e-06 1.1062521e-06 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-0.0065445016 0 6120900 -0.0065445018 -0.0065445018 -2.8612414e-07 -6.9951839e-07 -4.516033e-07 2.9274928e-07 -0.0065445018 0 6121000 -0.0065445021 -0.0065445021 -2.8170419e-07 -6.8873114e-07 -4.4466543e-07 2.88284e-07 -0.0065445021 0 6121100 -0.0065445023 -0.0065445023 -2.7737822e-07 -6.7816849e-07 -4.3787173e-07 2.8390556e-07 -0.0065445023 0 6121200 -0.0065445025 -0.0065445025 -2.7314379e-07 -6.6782489e-07 -4.3121864e-07 2.7961216e-07 -0.0065445025 0 6121285 -0.0065445027 -0.0065445027 -2.6961472e-07 -6.59201e-07 -4.2567146e-07 2.7602831e-07 -0.0065445027 0 Loop time of 46.3498 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065443953097 -0.00654450273908 -0.0065445027414 Force two-norm initial, final = 2.86087e-05 1.52471e-06 Force max component initial, final = 2.73849e-05 3.33255e-07 Final line search alpha, max atom move = 1 3.33255e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.894 | 41.894 | 41.894 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1694 | 1.1694 | 1.1694 | 0.0 | 2.52 Output | 0.023853 | 0.023853 | 0.023853 | 0.0 | 0.05 Modify | 0.031516 | 0.031516 | 0.031516 | 0.0 | 0.07 Other | | 3.231 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6121285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6121285 -0.0065471938 -0.0065471938 -0.003885512 0.0018647571 -0.0012354967 -0.012285797 -0.0065471938 0 6121300 -0.0065472006 -0.0065472006 -0.00045666713 0.0015033645 0.0002234116 -0.0030967775 -0.0065472006 0 6121400 -0.006547207 -0.006547207 -2.6720399e-06 -2.4785604e-06 -5.0477465e-06 -4.8981277e-07 -0.006547207 0 6121500 -0.0065472125 -0.0065472125 -2.5944556e-06 -4.7212159e-06 -3.7703565e-06 7.082057e-07 -0.0065472125 0 6121600 -0.0065472178 -0.0065472178 -2.5216049e-06 -4.6202372e-06 -3.6803573e-06 7.3577977e-07 -0.0065472178 0 6121700 -0.0065472229 -0.0065472229 -2.4513949e-06 -4.516811e-06 -3.597241e-06 7.5986722e-07 -0.0065472229 0 6121800 -0.0065472278 -0.0065472278 -2.3837107e-06 -4.4160136e-06 -3.5163054e-06 7.8118704e-07 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evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.596 | 41.596 | 41.596 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0536 | 1.0536 | 1.0536 | 0.0 | 2.27 Output | 0.0034664 | 0.0034664 | 0.0034664 | 0.0 | 0.01 Modify | 0.092907 | 0.092907 | 0.092907 | 0.0 | 0.20 Other | | 3.612 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6131285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6131285 -0.0065502711 -0.0065502711 -0.0041462524 0.0023518532 -0.0012024146 -0.013588196 -0.0065502711 0 6131300 -0.0065502796 -0.0065502796 -0.00048710254 0.0017393222 0.00026266946 -0.0034632993 -0.0065502796 0 6131400 -0.006550288 -0.006550288 -2.9738718e-06 -1.6138027e-06 -6.0269096e-06 -1.2809032e-06 -0.006550288 0 6131500 -0.0065502954 -0.0065502954 -2.8885855e-06 -4.2586442e-06 -4.5296593e-06 1.2254708e-07 -0.0065502954 0 6131600 -0.0065503025 -0.0065503025 -2.8084557e-06 -4.1723293e-06 -4.4264152e-06 1.7337743e-07 -0.0065503025 0 6131700 -0.0065503093 -0.0065503093 -2.7312543e-06 -4.0822958e-06 -4.3310468e-06 2.1957983e-07 -0.0065503093 0 6131800 -0.0065503158 -0.0065503158 -2.6568519e-06 -3.9945133e-06 -4.2380819e-06 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-0.0065505132 -0.0065505132 -4.5762371e-07 -8.0612019e-07 -8.5511628e-07 2.8836535e-07 -0.0065505132 0 6141000 -0.0065505139 -0.0065505139 -4.5153809e-07 -7.9546289e-07 -8.4380074e-07 2.8464937e-07 -0.0065505139 0 6141100 -0.0065505146 -0.0065505146 -4.4557493e-07 -7.8501423e-07 -8.3270688e-07 2.8099632e-07 -0.0065505146 0 6141200 -0.0065505154 -0.0065505154 -4.3973112e-07 -7.747693e-07 -8.2182944e-07 2.7740538e-07 -0.0065505154 0 6141285 -0.006550516 -0.006550516 -4.3485546e-07 -7.662177e-07 -8.1275e-07 2.7440133e-07 -0.006550516 0 Loop time of 45.8395 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655027109105 -0.00655051596508 -0.0065505159722 Force two-norm initial, final = 3.76759e-05 2.66759e-06 Force max component initial, final = 3.59401e-05 6.63208e-07 Final line search alpha, max atom move = 1 6.63208e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.495 | 41.495 | 41.495 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99818 | 0.99818 | 0.99818 | 0.0 | 2.18 Output | 0.0034811 | 0.0034811 | 0.0034811 | 0.0 | 0.01 Modify | 0.028034 | 0.028034 | 0.028034 | 0.0 | 0.06 Other | | 3.315 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6141285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6141285 -0.0065535159 -0.0065535159 -0.0042206414 0.002875334 -0.0012698639 -0.014267394 -0.0065535159 0 6141300 -0.0065535255 -0.0065535255 -0.00049531774 0.001959222 0.00022696956 -0.0036721448 -0.0065535255 0 6141400 -0.0065535356 -0.0065535356 -3.0713491e-06 -9.4379125e-08 -7.0293477e-06 -2.0903206e-06 -0.0065535356 0 6141500 -0.0065535444 -0.0065535444 -2.984284e-06 -3.2130105e-06 -5.2042463e-06 -5.3559536e-07 -0.0065535444 0 6141600 -0.0065535529 -0.0065535529 -2.9024755e-06 -3.1516339e-06 -5.0899345e-06 -4.6585815e-07 -0.0065535529 0 6141700 -0.0065535611 -0.0065535611 -2.8236801e-06 -3.0848603e-06 -4.9846549e-06 -4.0152507e-07 -0.0065535611 0 6141800 -0.006553569 -0.006553569 -2.7477632e-06 -3.0197834e-06 -4.881936e-06 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-0.0065538247 0 6150900 -0.0065538258 -0.0065538258 -5.0789753e-07 -6.518999e-07 -1.055518e-06 1.8372528e-07 -0.0065538258 0 6151000 -0.0065538269 -0.0065538269 -5.0159366e-07 -6.437879e-07 -1.0422514e-06 1.8125835e-07 -0.0065538269 0 6151100 -0.006553828 -0.006553828 -4.9541327e-07 -6.3583045e-07 -1.0292388e-06 1.7882947e-07 -0.006553828 0 6151200 -0.0065538291 -0.0065538291 -4.8935322e-07 -6.2802395e-07 -1.0164743e-06 1.7643855e-07 -0.0065538291 0 6151285 -0.00655383 -0.00655383 -4.8429455e-07 -6.2150452e-07 -1.0058151e-06 1.7443601e-07 -0.00655383 0 Loop time of 43.6078 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655351585702 -0.00655382995619 -0.00655382996673 Force two-norm initial, final = 3.98293e-05 3.24623e-06 Force max component initial, final = 3.77237e-05 7.97481e-07 Final line search alpha, max atom move = 1 7.97481e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.655 | 39.655 | 39.655 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95381 | 0.95381 | 0.95381 | 0.0 | 2.19 Output | 0.02383 | 0.02383 | 0.02383 | 0.0 | 0.05 Modify | 0.088438 | 0.088438 | 0.088438 | 0.0 | 0.20 Other | | 2.886 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6151285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6151285 -0.0065569899 -0.0065569899 -0.0043942005 0.0023797676 -0.0012760259 -0.014286343 -0.0065569899 0 6151300 -0.0065569996 -0.0065569996 -0.00051393624 0.0018256439 0.00028419541 -0.003651648 -0.0065569996 0 6151400 -0.0065570104 -0.0065570104 -2.9554781e-06 1.1283343e-06 -7.3128104e-06 -2.6819583e-06 -0.0065570104 0 6151500 -0.0065570202 -0.0065570202 -2.8725145e-06 -1.7959758e-06 -5.7232416e-06 -1.0983261e-06 -0.0065570202 0 6151600 -0.0065570295 -0.0065570295 -2.7946616e-06 -1.7630799e-06 -5.6026461e-06 -1.0182589e-06 -0.0065570295 0 6151700 -0.0065570386 -0.0065570386 -2.7197042e-06 -1.7247698e-06 -5.4905048e-06 -9.438381e-07 -0.0065570386 0 6151800 -0.0065570473 -0.0065570473 -2.6475112e-06 -1.687535e-06 -5.3810129e-06 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-4.3468577e-07 -1.3950027e-06 5.0311121e-08 -0.0065573361 0 6160000 -0.0065573377 -0.0065573377 -5.8573087e-07 -4.2930774e-07 -1.3770595e-06 4.9174628e-08 -0.0065573377 0 6160100 -0.0065573393 -0.0065573393 -5.7848581e-07 -4.2403366e-07 -1.3594665e-06 4.8042679e-08 -0.0065573393 0 6160200 -0.0065573408 -0.0065573408 -5.7138664e-07 -4.1886106e-07 -1.3422155e-06 4.691662e-08 -0.0065573408 0 6160300 -0.0065573424 -0.0065573424 -5.6442953e-07 -4.1378753e-07 -1.3252987e-06 4.5797631e-08 -0.0065573424 0 6160400 -0.0065573439 -0.0065573439 -5.5761077e-07 -4.0881075e-07 -1.3087084e-06 4.4686809e-08 -0.0065573439 0 6160500 -0.0065573455 -0.0065573455 -5.5092676e-07 -4.0392842e-07 -1.292437e-06 4.3585162e-08 -0.0065573455 0 6160600 -0.006557347 -0.006557347 -5.4437403e-07 -3.9913836e-07 -1.2764773e-06 4.2493592e-08 -0.006557347 0 6160700 -0.0065573485 -0.0065573485 -5.379492e-07 -3.9443838e-07 -1.2608221e-06 4.1412928e-08 -0.0065573485 0 6160800 -0.0065573499 -0.0065573499 -5.3164898e-07 -3.8982639e-07 -1.2454645e-06 4.0343916e-08 -0.0065573499 0 6160900 -0.0065573514 -0.0065573514 -5.2547022e-07 -3.8530034e-07 -1.2303976e-06 3.928724e-08 -0.0065573514 0 6161000 -0.0065573528 -0.0065573528 -5.1940984e-07 -3.8085823e-07 -1.2156148e-06 3.8243491e-08 -0.0065573528 0 6161100 -0.0065573543 -0.0065573543 -5.1346485e-07 -3.7649814e-07 -1.2011096e-06 3.7213216e-08 -0.0065573543 0 6161200 -0.0065573557 -0.0065573557 -5.0763238e-07 -3.7221818e-07 -1.1868758e-06 3.6196881e-08 -0.0065573557 0 6161285 -0.0065573569 -0.0065573569 -5.0276112e-07 -3.686418e-07 -1.1749859e-06 3.5344306e-08 -0.0065573569 0 Loop time of 43.4358 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655698991763 -0.00655735684211 -0.00655735685606 Force two-norm initial, final = 3.97449e-05 3.73433e-06 Force max component initial, final = 3.77605e-05 8.99524e-07 Final line search alpha, max atom move = 1 8.99524e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0199 | 1.0199 | 1.0199 | 0.0 | 2.35 Output | 0.0034609 | 0.0034609 | 0.0034609 | 0.0 | 0.01 Modify | 0.010822 | 0.010822 | 0.010822 | 0.0 | 0.02 Other | | 3.067 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6161285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6161285 -0.0065603111 -0.0065603111 -0.0040499093 0.0021678592 -0.001172841 -0.013144746 -0.0065603111 0 6161300 -0.0065603195 -0.0065603195 -0.00047226059 0.001683943 0.00026433874 -0.0033650635 -0.0065603195 0 6161400 -0.0065603297 -0.0065603297 -2.5468373e-06 2.5222786e-06 -7.3211452e-06 -2.8416453e-06 -0.0065603297 0 6161500 -0.006560339 -0.006560339 -2.4767509e-06 -2.4576606e-07 -5.8384801e-06 -1.3460065e-06 -0.006560339 0 6161600 -0.0065603479 -0.0065603479 -2.4111521e-06 -2.4312896e-07 -5.7187392e-06 -1.2715882e-06 -0.0065603479 0 6161700 -0.0065603566 -0.0065603566 -2.3480078e-06 -2.3480782e-07 -5.6069957e-06 -1.20222e-06 -0.0065603566 0 6161800 -0.006560365 -0.006560365 -2.2872053e-06 -2.2690057e-07 -5.4978551e-06 -1.1368604e-06 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-2.9250051e-07 -0.0065605198 0 6164600 -0.0065605238 -0.0065605238 -1.2223673e-06 -1.1152931e-07 -3.2748377e-06 -2.8073504e-07 -0.0065605238 0 6164700 -0.0065605277 -0.0065605277 -1.199356e-06 -1.0959507e-07 -3.2187782e-06 -2.6969481e-07 -0.0065605277 0 6164800 -0.0065605315 -0.0065605315 -1.1770143e-06 -1.077416e-07 -3.163964e-06 -2.5933734e-07 -0.0065605315 0 6164900 -0.0065605352 -0.0065605352 -1.1553175e-06 -1.0596463e-07 -3.1103653e-06 -2.4962255e-07 -0.0065605352 0 6165000 -0.0065605389 -0.0065605389 -1.1342419e-06 -1.0426015e-07 -3.057953e-06 -2.4051261e-07 -0.0065605389 0 6165100 -0.0065605425 -0.0065605425 -1.113765e-06 -1.0262433e-07 -3.0066988e-06 -2.3197181e-07 -0.0065605425 0 6165200 -0.006560546 -0.006560546 -1.093865e-06 -1.010536e-07 -2.9565749e-06 -2.2396651e-07 -0.006560546 0 6165300 -0.0065605495 -0.0065605495 -1.0745213e-06 -9.9544562e-08 -2.9075543e-06 -2.1646493e-07 -0.0065605495 0 6165400 -0.0065605529 -0.0065605529 -1.0557139e-06 -9.809398e-08 -2.8596108e-06 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-5.0338186e-07 -6.0069567e-08 -1.3384335e-06 -1.1164249e-07 -0.0065606793 0 6170900 -0.0065606809 -0.0065606809 -4.980409e-07 -5.968863e-08 -1.3230163e-06 -1.1141779e-07 -0.0065606809 0 6171000 -0.0065606826 -0.0065606826 -4.927985e-07 -5.9312518e-08 -1.3078849e-06 -1.1119806e-07 -0.0065606826 0 6171100 -0.0065606843 -0.0065606843 -4.876522e-07 -5.8941084e-08 -1.293033e-06 -1.1098255e-07 -0.0065606843 0 6171200 -0.0065606859 -0.0065606859 -4.8259961e-07 -5.8574192e-08 -1.2784541e-06 -1.1077051e-07 -0.0065606859 0 6171285 -0.0065606873 -0.0065606873 -4.7837686e-07 -5.8265797e-08 -1.2662723e-06 -1.1059251e-07 -0.0065606873 0 Loop time of 43.4186 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656031113733 -0.00656068728315 -0.00656068729936 Force two-norm initial, final = 3.66913e-05 4.02694e-06 Force max component initial, final = 3.47307e-05 9.45447e-07 Final line search alpha, max atom move = 1 9.45447e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97494 | 0.97494 | 0.97494 | 0.0 | 2.25 Output | 0.003453 | 0.003453 | 0.003453 | 0.0 | 0.01 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.34 Other | | 3.016 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6171285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6171285 -0.0065631322 -0.0065631322 -0.0033057956 0.0017320888 -0.00093786677 -0.010711609 -0.0065631322 0 6171300 -0.0065631379 -0.0065631379 -0.00038422548 0.001367782 0.00022440111 -0.0027448596 -0.0065631379 0 6171400 -0.006563146 -0.006563146 -1.9004914e-06 3.2306756e-06 -6.5337789e-06 -2.3983708e-06 -0.006563146 0 6171500 -0.0065631533 -0.0065631533 -1.8505111e-06 9.3692417e-07 -5.3266373e-06 -1.1618202e-06 -0.0065631533 0 6171600 -0.0065631604 -0.0065631604 -1.8039847e-06 9.1675997e-07 -5.219498e-06 -1.109216e-06 -0.0065631604 0 6171700 -0.0065631673 -0.0065631673 -1.7591902e-06 9.0176449e-07 -5.1190943e-06 -1.0602409e-06 -0.0065631673 0 6171800 -0.006563174 -0.006563174 -1.7160471e-06 8.8692863e-07 -5.0210421e-06 -1.0140278e-06 -0.006563174 0 6171900 -0.0065631805 -0.0065631805 -1.6744815e-06 8.7224718e-07 -4.9252717e-06 -9.7041989e-07 -0.0065631805 0 6172000 -0.0065631869 -0.0065631869 -1.6344232e-06 8.5772722e-07 -4.831727e-06 -9.2926962e-07 -0.0065631869 0 6172100 -0.006563193 -0.006563193 -1.5958055e-06 8.4337509e-07 -4.7403537e-06 -8.9043783e-07 -0.006563193 0 6172200 -0.006563199 -0.006563199 -1.5585651e-06 8.2919638e-07 -4.6510985e-06 -8.5379324e-07 -0.006563199 0 6172300 -0.0065632048 -0.0065632048 -1.5226419e-06 8.1519601e-07 -4.5639098e-06 -8.1921193e-07 -0.0065632048 0 6172400 -0.0065632105 -0.0065632105 -1.4879786e-06 8.0137823e-07 -4.478737e-06 -7.8657696e-07 -0.0065632105 0 6172500 -0.006563216 -0.006563216 -1.4545207e-06 7.8774675e-07 -4.3955309e-06 -7.5577803e-07 -0.006563216 0 6172600 -0.0065632214 -0.0065632214 -1.4222167e-06 7.7430468e-07 -4.3142437e-06 -7.2671102e-07 -0.0065632214 0 6172700 -0.0065632266 -0.0065632266 -1.3910171e-06 7.6105465e-07 -4.2348284e-06 -6.9927766e-07 -0.0065632266 0 6172800 -0.0065632317 -0.0065632317 -1.3608753e-06 7.4799881e-07 -4.1572395e-06 -6.7338523e-07 -0.0065632317 0 6172900 -0.0065632367 -0.0065632367 -1.3317466e-06 7.3513886e-07 -4.0814325e-06 -6.4894625e-07 -0.0065632367 0 6173000 -0.0065632416 -0.0065632416 -1.3035887e-06 7.2247611e-07 -4.007364e-06 -6.2587815e-07 -0.0065632416 0 6173100 -0.0065632464 -0.0065632464 -1.276361e-06 7.1001149e-07 -3.9349917e-06 -6.0410298e-07 -0.0065632464 0 6173200 -0.006563251 -0.006563251 -1.2500253e-06 6.9774559e-07 -3.8642743e-06 -5.8354724e-07 -0.006563251 0 6173300 -0.0065632555 -0.0065632555 -1.2245448e-06 6.8567865e-07 -3.7951716e-06 -5.6414152e-07 -0.0065632555 0 6173400 -0.00656326 -0.00656326 -1.1998847e-06 6.7381066e-07 -3.7276443e-06 -5.4582034e-07 -0.00656326 0 6173500 -0.0065632643 -0.0065632643 -1.1760116e-06 6.6214129e-07 -3.6616542e-06 -5.285219e-07 -0.0065632643 0 6173600 -0.0065632686 -0.0065632686 -1.1528939e-06 6.5067003e-07 -3.5971639e-06 -5.1218788e-07 -0.0065632686 0 6173700 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-0.0065634542 -0.0065634542 -4.2735034e-07 2.0842335e-07 -1.2757738e-06 -2.1470058e-07 -0.0065634542 0 6181000 -0.0065634559 -0.0065634559 -4.2337043e-07 2.0579684e-07 -1.2620908e-06 -2.1381734e-07 -0.0065634559 0 6181100 -0.0065634576 -0.0065634576 -4.1945936e-07 2.0322108e-07 -1.248656e-06 -2.1294312e-07 -0.0065634576 0 6181200 -0.0065634592 -0.0065634592 -4.1561548e-07 2.0069493e-07 -1.235464e-06 -2.1207739e-07 -0.0065634592 0 6181285 -0.0065634606 -0.0065634606 -4.123998e-07 1.9858588e-07 -1.2244375e-06 -2.113478e-07 -0.0065634606 0 Loop time of 43.4838 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065631322365 -0.00656346060704 -0.00656346062337 Force two-norm initial, final = 3.00754e-05 4.04109e-06 Force max component initial, final = 2.82926e-05 9.15586e-07 Final line search alpha, max atom move = 1 9.15586e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.36 | 39.36 | 39.36 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1219 | 1.1219 | 1.1219 | 0.0 | 2.58 Output | 0.044119 | 0.044119 | 0.044119 | 0.0 | 0.10 Modify | 0.088456 | 0.088456 | 0.088456 | 0.0 | 0.20 Other | | 2.869 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6181285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6181285 -0.006565054 -0.006565054 -0.0021297428 0.0010590163 -0.00055469721 -0.0068935474 -0.006565054 0 6181300 -0.0065650565 -0.0065650565 -0.00024676604 0.00086172571 0.00016481296 -0.0017668368 -0.0065650565 0 6181400 -0.0065650612 -0.0065650612 -1.1443505e-06 2.7117098e-06 -4.7141436e-06 -1.4306178e-06 -0.0065650612 0 6181500 -0.0065650656 -0.0065650656 -1.1178067e-06 1.260915e-06 -3.9768247e-06 -6.3751034e-07 -0.0065650656 0 6181600 -0.0065650699 -0.0065650699 -1.0933333e-06 1.2347041e-06 -3.8991184e-06 -6.1558572e-07 -0.0065650699 0 6181700 -0.0065650741 -0.0065650741 -1.069727e-06 1.2120646e-06 -3.8258678e-06 -5.9537802e-07 -0.0065650741 0 6181800 -0.0065650782 -0.0065650782 -1.0469476e-06 1.189875e-06 -3.754373e-06 -5.7634486e-07 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-0.0065652805 -0.0065652805 -3.2476342e-07 3.0201784e-07 -1.0451981e-06 -2.3110999e-07 -0.0065652805 0 6191000 -0.0065652819 -0.0065652819 -3.2224517e-07 2.9875288e-07 -1.0351888e-06 -2.3029962e-07 -0.0065652819 0 6191100 -0.0065652833 -0.0065652833 -3.1976613e-07 2.9554854e-07 -1.025355e-06 -2.2949195e-07 -0.0065652833 0 6191200 -0.0065652847 -0.0065652847 -3.1732541e-07 2.9240343e-07 -1.0156928e-06 -2.2868688e-07 -0.0065652847 0 6191285 -0.0065652859 -0.0065652859 -3.1528027e-07 2.8977563e-07 -1.0076119e-06 -2.2800452e-07 -0.0065652859 0 Loop time of 43.2976 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656505397794 -0.00656528590068 -0.00656528591454 Force two-norm initial, final = 1.96753e-05 3.72259e-06 Force max component initial, final = 1.82032e-05 7.93717e-07 Final line search alpha, max atom move = 1 7.93717e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.22 | 39.22 | 39.22 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1208 | 1.1208 | 1.1208 | 0.0 | 2.59 Output | 0.023882 | 0.023882 | 0.023882 | 0.0 | 0.06 Modify | 0.051402 | 0.051402 | 0.051402 | 0.0 | 0.12 Other | | 2.881 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6191285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6191285 -0.006565721 -0.006565721 -0.00058021247 0.00018203419 -3.9957055e-05 -0.0018827145 -0.006565721 0 6191300 -0.0065657215 -0.0065657215 -6.7184937e-05 0.00019092959 8.9742317e-05 -0.00048222671 -0.0065657215 0 6191400 -0.0065657233 -0.0065657233 -4.6411112e-07 8.9703368e-07 -1.8688742e-06 -4.2049281e-07 -0.0065657233 0 6191500 -0.006565725 -0.006565725 -4.5754322e-07 6.1944531e-07 -1.7793551e-06 -2.1271992e-07 -0.006565725 0 6191600 -0.0065657268 -0.0065657268 -4.5143633e-07 6.0839705e-07 -1.75095e-06 -2.1175609e-07 -0.0065657268 0 6191700 -0.0065657285 -0.0065657285 -4.4549197e-07 5.9811046e-07 -1.7236094e-06 -2.1097699e-07 -0.0065657285 0 6191800 -0.0065657302 -0.0065657302 -4.3970383e-07 5.8806378e-07 -1.6969148e-06 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atom move = 1 6.0862e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.646 | 38.646 | 38.646 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9538 | 0.9538 | 0.9538 | 0.0 | 2.21 Output | 0.02384 | 0.02384 | 0.02384 | 0.0 | 0.06 Modify | 0.084367 | 0.084367 | 0.084367 | 0.0 | 0.20 Other | | 3.447 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6201285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6201285 -0.0065649606 -0.0065649606 0.0011611675 -0.00080227199 0.00054239541 0.0037433791 -0.0065649606 0 6201300 -0.0065649614 -0.0065649614 0.00013352914 -0.0005635685 7.3974179e-06 0.00095675849 -0.0065649614 0 6201400 -0.0065649625 -0.0065649625 3.6368727e-10 -1.4331427e-06 1.5720788e-06 -1.3784508e-07 -0.0065649625 0 6201500 -0.0065649635 -0.0065649635 -3.093775e-09 -3.7963696e-07 9.1698269e-07 -5.4662706e-07 -0.0065649635 0 6201600 -0.0065649646 -0.0065649646 -5.3739093e-09 -3.6428539e-07 8.8016206e-07 -5.319984e-07 -0.0065649646 0 6201700 -0.0065649656 -0.0065649656 -7.6411142e-09 -3.5177002e-07 8.4653957e-07 -5.176929e-07 -0.0065649656 0 6201800 -0.0065649666 -0.0065649666 -9.8937728e-09 -3.3966462e-07 8.1394629e-07 -5.0396299e-07 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-1.3058513e-07 -0.006565027 0 6210900 -0.0065650275 -0.0065650275 -9.2194432e-08 1.8870286e-08 -1.6585255e-07 -1.2960103e-07 -0.0065650275 0 6211000 -0.006565028 -0.006565028 -9.2242723e-08 1.9602208e-08 -1.6769444e-07 -1.2863594e-07 -0.006565028 0 6211100 -0.0065650286 -0.0065650286 -9.2283783e-08 2.0312451e-08 -1.6947447e-07 -1.2768933e-07 -0.0065650286 0 6211200 -0.0065650291 -0.0065650291 -9.2317825e-08 2.1001637e-08 -1.7119443e-07 -1.2676068e-07 -0.0065650291 0 6211285 -0.0065650296 -0.0065650296 -9.2341386e-08 2.1571343e-08 -1.7261041e-07 -1.2598509e-07 -0.0065650296 0 Loop time of 43.4201 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656496061412 -0.00656502956249 -0.0065650295678 Force two-norm initial, final = 1.07285e-05 2.30398e-06 Force max component initial, final = 9.88253e-06 4.41023e-07 Final line search alpha, max atom move = 1 4.41023e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88139 | 0.88139 | 0.88139 | 0.0 | 2.03 Output | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.05 Modify | 0.088248 | 0.088248 | 0.088248 | 0.0 | 0.20 Other | | 3.267 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6211285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6211285 -0.006563123 -0.006563123 0.002460474 -0.0018422027 0.00073975143 0.0084838732 -0.006563123 0 6211300 -0.0065631265 -0.0065631265 0.00028313827 -0.0012229261 -0.00012330365 0.0021956446 -0.0065631265 0 6211400 -0.0065631297 -0.0065631297 2.5529132e-07 -2.7638946e-06 4.646143e-06 -1.1163744e-06 -0.0065631297 0 6211500 -0.0065631326 -0.0065631326 2.5262877e-07 -6.6703485e-07 3.4142941e-06 -1.9893729e-06 -0.0065631326 0 6211600 -0.0065631352 -0.0065631352 2.5232013e-07 -6.4054063e-07 3.3113214e-06 -1.9138203e-06 -0.0065631352 0 6211700 -0.0065631378 -0.0065631378 2.5154606e-07 -6.1958956e-07 3.2155281e-06 -1.8413003e-06 -0.0065631378 0 6211800 -0.0065631402 -0.0065631402 2.5034734e-07 -5.9946751e-07 3.1227067e-06 -1.7721972e-06 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-0.0065632069 -0.0065632069 7.7858182e-09 -5.3938998e-08 2.4768564e-07 -1.7038919e-07 -0.0065632069 0 6221100 -0.0065632072 -0.0065632072 6.8062547e-09 -5.2795288e-08 2.4084099e-07 -1.6762694e-07 -0.0065632072 0 6221200 -0.0065632075 -0.0065632075 5.8498019e-09 -5.1679498e-08 2.3416173e-07 -1.6493282e-07 -0.0065632075 0 6221285 -0.0065632078 -0.0065632078 5.0545779e-09 -5.0752444e-08 2.2861101e-07 -1.6269484e-07 -0.0065632078 0 Loop time of 43.65 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656312304302 -0.006563207761 -0.0065632077639 Force two-norm initial, final = 2.36663e-05 1.7029e-06 Force max component initial, final = 2.23989e-05 3.35154e-07 Final line search alpha, max atom move = 1 3.35154e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.646 | 39.646 | 39.646 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92773 | 0.92773 | 0.92773 | 0.0 | 2.13 Output | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 0.01 Modify | 0.010833 | 0.010833 | 0.010833 | 0.0 | 0.02 Other | | 3.062 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6221285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221285 -0.0065600791 -0.0065600791 0.0041263939 -0.0025080858 0.0014960292 0.013391238 -0.0065600791 0 6221300 -0.0065600873 -0.0065600873 0.0004749859 -0.0018360061 -0.00014242487 0.0034033887 -0.0065600873 0 6221400 -0.0065600946 -0.0065600946 4.4451447e-07 -2.7389951e-06 7.2025508e-06 -3.1300123e-06 -0.0065600946 0 6221500 -0.0065601009 -0.0065601009 4.4684838e-07 3.8499578e-07 5.3131049e-06 -4.3575555e-06 -0.0065601009 0 6221600 -0.0065601069 -0.0065601069 4.5279462e-07 3.8640031e-07 5.155496e-06 -4.1835125e-06 -0.0065601069 0 6221700 -0.0065601125 -0.0065601125 4.5742097e-07 3.805896e-07 5.0090541e-06 -4.0173808e-06 -0.0065601125 0 6221800 -0.0065601179 -0.0065601179 4.6083916e-07 3.746352e-07 4.867347e-06 -3.8594647e-06 -0.0065601179 0 6221900 -0.0065601229 -0.0065601229 4.6315845e-07 3.6858006e-07 4.7301922e-06 -3.709297e-06 -0.0065601229 0 6222000 -0.0065601277 -0.0065601277 4.6447961e-07 3.6244638e-07 4.5974315e-06 -3.566439e-06 -0.0065601277 0 6222100 -0.0065601323 -0.0065601323 4.6489561e-07 3.5625424e-07 4.4689121e-06 -3.4304795e-06 -0.0065601323 0 6222200 -0.0065601367 -0.0065601367 4.6449219e-07 3.5002189e-07 4.3444871e-06 -3.3010324e-06 -0.0065601367 0 6222300 -0.0065601408 -0.0065601408 4.6334835e-07 3.4376578e-07 4.2240151e-06 -3.1777358e-06 -0.0065601408 0 6222400 -0.0065601447 -0.0065601447 4.6153692e-07 3.375008e-07 4.1073598e-06 -3.0602498e-06 -0.0065601447 0 6222500 -0.0065601484 -0.0065601484 4.5912493e-07 3.3124033e-07 3.9943897e-06 -2.9482553e-06 -0.0065601484 0 6222600 -0.006560152 -0.006560152 4.5617414e-07 3.2499644e-07 3.8849786e-06 -2.8414526e-06 -0.006560152 0 6222700 -0.0065601554 -0.0065601554 4.5274135e-07 3.1877994e-07 3.7790045e-06 -2.7395604e-06 -0.0065601554 0 6222800 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5.6949376e-07 -3.3284737e-07 -0.0065602389 0 6231100 -0.0065602392 -0.0065602392 9.6104738e-08 5.6110464e-08 5.5916548e-07 -3.2696174e-07 -0.0065602392 0 6231200 -0.0065602395 -0.0065602395 9.4314084e-08 5.5087245e-08 5.4907462e-07 -3.2121961e-07 -0.0065602395 0 6231285 -0.0065602397 -0.0065602397 9.2821974e-08 5.423514e-08 5.4067917e-07 -3.1644839e-07 -0.0065602397 0 Loop time of 43.4717 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656007905423 -0.00656023969126 -0.00656023969409 Force two-norm initial, final = 3.71416e-05 1.68168e-06 Force max component initial, final = 3.53606e-05 2.90945e-07 Final line search alpha, max atom move = 1 2.90945e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97872 | 0.97872 | 0.97872 | 0.0 | 2.25 Output | 0.041135 | 0.041135 | 0.041135 | 0.0 | 0.09 Modify | 0.047635 | 0.047635 | 0.047635 | 0.0 | 0.11 Other | | 3.184 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6231285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6231285 -0.0065565183 -0.0065565183 0.0049529474 -0.0029913314 0.0017408441 0.016109329 -0.0065565183 0 6231300 -0.0065565302 -0.0065565302 0.00057114741 -0.0021762134 -0.00019039497 0.0040800506 -0.0065565302 0 6231400 -0.0065565413 -0.0065565413 6.7797071e-07 -9.7239363e-07 8.398606e-06 -5.3923003e-06 -0.0065565413 0 6231500 -0.0065565508 -0.0065565508 6.8179304e-07 2.5667932e-06 6.2113911e-06 -6.7328052e-06 -0.0065565508 0 6231600 -0.0065565598 -0.0065565598 6.8985749e-07 2.5060778e-06 6.0261308e-06 -6.4626362e-06 -0.0065565598 0 6231700 -0.0065565683 -0.0065565683 6.9596296e-07 2.4392356e-06 5.8540829e-06 -6.2054296e-06 -0.0065565683 0 6231800 -0.0065565764 -0.0065565764 7.0028511e-07 2.3743008e-06 5.6877696e-06 -5.9612151e-06 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2.2491492e-07 4.394581e-07 1.0095555e-06 -7.7426882e-07 -0.0065567547 0 6239300 -0.0065567554 -0.0065567554 2.2112949e-07 4.3163851e-07 9.9147821e-07 -7.5972827e-07 -0.0065567554 0 6239400 -0.006556756 -0.006556756 2.1742808e-07 4.2401102e-07 9.738488e-07 -7.4557557e-07 -0.006556756 0 6239500 -0.0065567567 -0.0065567567 2.1380878e-07 4.1657004e-07 9.5665401e-07 -7.317977e-07 -0.0065567567 0 6239600 -0.0065567573 -0.0065567573 2.1026969e-07 4.0931017e-07 9.3988104e-07 -7.1838215e-07 -0.0065567573 0 6239700 -0.0065567579 -0.0065567579 2.0680893e-07 4.0222617e-07 9.2351751e-07 -7.053169e-07 -0.0065567579 0 6239800 -0.0065567585 -0.0065567585 2.0342467e-07 3.9531297e-07 9.0755145e-07 -6.9259041e-07 -0.0065567585 0 6239900 -0.0065567591 -0.0065567591 2.001151e-07 3.8856566e-07 8.9197125e-07 -6.8019161e-07 -0.0065567591 0 6240000 -0.0065567597 -0.0065567597 1.9687846e-07 3.8197948e-07 8.7676571e-07 -6.6810983e-07 -0.0065567597 0 6240100 -0.0065567603 -0.0065567603 1.9371299e-07 3.7554982e-07 8.6192397e-07 -6.5633482e-07 -0.0065567603 0 6240200 -0.0065567608 -0.0065567608 1.9061701e-07 3.6927224e-07 8.4743552e-07 -6.4485673e-07 -0.0065567608 0 6240300 -0.0065567614 -0.0065567614 1.8758883e-07 3.6314239e-07 8.332902e-07 -6.3366609e-07 -0.0065567614 0 6240400 -0.0065567619 -0.0065567619 1.8462683e-07 3.571561e-07 8.1947817e-07 -6.2275379e-07 -0.0065567619 0 6240500 -0.0065567625 -0.0065567625 1.8172938e-07 3.5130931e-07 8.0598989e-07 -6.1211104e-07 -0.0065567625 0 6240600 -0.006556763 -0.006556763 1.7889495e-07 3.4559809e-07 7.9281616e-07 -6.0172941e-07 -0.006556763 0 6240700 -0.0065567635 -0.0065567635 1.7612197e-07 3.4001863e-07 7.7994803e-07 -5.9160076e-07 -0.0065567635 0 6240800 -0.006556764 -0.006556764 1.7340895e-07 3.3456724e-07 7.6737687e-07 -5.8171726e-07 -0.006556764 0 6240900 -0.0065567645 -0.0065567645 1.7075443e-07 3.2924036e-07 7.5509431e-07 -5.7207137e-07 -0.0065567645 0 6241000 -0.006556765 -0.006556765 1.6815697e-07 3.2403451e-07 7.4309223e-07 -5.6265584e-07 -0.006556765 0 6241100 -0.0065567655 -0.0065567655 1.6561515e-07 3.1894633e-07 7.3136277e-07 -5.5346365e-07 -0.0065567655 0 6241200 -0.006556766 -0.006556766 1.6312763e-07 3.1397258e-07 7.1989836e-07 -5.4448805e-07 -0.006556766 0 6241285 -0.0065567664 -0.0065567664 1.6105492e-07 3.098325e-07 7.1035648e-07 -5.3702423e-07 -0.0065567664 0 Loop time of 43.7435 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655651829553 -0.00655676635249 -0.00655676635713 Force two-norm initial, final = 4.47183e-05 2.15393e-06 Force max component initial, final = 4.25492e-05 5.22675e-07 Final line search alpha, max atom move = 1 5.22675e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.438 | 39.438 | 39.438 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90672 | 0.90672 | 0.90672 | 0.0 | 2.07 Output | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.01 Modify | 0.092683 | 0.092683 | 0.092683 | 0.0 | 0.21 Other | | 3.302 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6241285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6241285 -0.0065546622 -0.0065546622 0.0028707958 0.00051482043 -0.0011736418 0.0092712086 -0.0065546622 0 6241300 -0.0065546662 -0.0065546662 0.00033236909 -0.0003331788 -0.0010088901 0.0023391762 -0.0065546662 0 6241400 -0.0065546709 -0.0065546709 7.8633368e-07 2.2429656e-06 3.2198271e-06 -3.1037917e-06 -0.0065546709 0 6241500 -0.006554675 -0.006554675 7.7338053e-07 1.7781863e-06 4.3909058e-06 -3.8489506e-06 -0.006554675 0 6241600 -0.006554679 -0.006554679 7.6220489e-07 1.7300124e-06 4.2749844e-06 -3.7183822e-06 -0.006554679 0 6241700 -0.0065546828 -0.0065546828 7.5080059e-07 1.6853394e-06 4.160424e-06 -3.5933616e-06 -0.0065546828 0 6241800 -0.0065546864 -0.0065546864 7.3921391e-07 1.6420104e-06 4.0495564e-06 -3.473925e-06 -0.0065546864 0 6241900 -0.0065546899 -0.0065546899 7.2748698e-07 1.5999788e-06 3.9422569e-06 -3.3597748e-06 -0.0065546899 0 6242000 -0.0065546932 -0.0065546932 7.1565795e-07 1.5592052e-06 3.8383996e-06 -3.250631e-06 -0.0065546932 0 6242100 -0.0065546964 -0.0065546964 7.0376129e-07 1.5196512e-06 3.7378632e-06 -3.1462306e-06 -0.0065546964 0 6242200 -0.0065546995 -0.0065546995 6.9182815e-07 1.4812795e-06 3.6405309e-06 -3.046326e-06 -0.0065546995 0 6242300 -0.0065547024 -0.0065547024 6.7988654e-07 1.4440537e-06 3.5462904e-06 -2.9506845e-06 -0.0065547024 0 6242400 -0.0065547052 -0.0065547052 6.6796173e-07 1.4079386e-06 3.4550335e-06 -2.859087e-06 -0.0065547052 0 6242500 -0.0065547079 -0.0065547079 6.560763e-07 1.3728998e-06 3.3666562e-06 -2.7713271e-06 -0.0065547079 0 6242600 -0.0065547105 -0.0065547105 6.4425048e-07 1.338904e-06 3.2810582e-06 -2.6872107e-06 -0.0065547105 0 6242700 -0.006554713 -0.006554713 6.3250235e-07 1.3059188e-06 3.1981429e-06 -2.6065547e-06 -0.006554713 0 6242800 -0.0065547154 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1.0251754e-06 2.4976931e-06 -1.9567815e-06 -0.0065547336 0 6243800 -0.0065547353 -0.0065547353 5.1185937e-07 1.0014251e-06 2.4388473e-06 -1.9046943e-06 -0.0065547353 0 6243900 -0.0065547369 -0.0065547369 5.0186788e-07 9.7836455e-07 2.3817687e-06 -1.8545296e-06 -0.0065547369 0 6244000 -0.0065547385 -0.0065547385 4.9205657e-07 9.5597213e-07 2.3263979e-06 -1.8062003e-06 -0.0065547385 0 6244100 -0.0065547401 -0.0065547401 4.8242689e-07 9.3422677e-07 2.2726775e-06 -1.7596236e-06 -0.0065547401 0 6244200 -0.0065547416 -0.0065547416 4.7297977e-07 9.1310815e-07 2.2205522e-06 -1.7147211e-06 -0.0065547416 0 6244300 -0.006554743 -0.006554743 4.6371561e-07 8.9259653e-07 2.1699689e-06 -1.6714186e-06 -0.006554743 0 6244400 -0.0065547444 -0.0065547444 4.5463441e-07 8.7267285e-07 2.120876e-06 -1.6296456e-06 -0.0065547444 0 6244500 -0.0065547458 -0.0065547458 4.4573577e-07 8.5331862e-07 2.0732242e-06 -1.5893355e-06 -0.0065547458 0 6244600 -0.0065547471 -0.0065547471 4.3701891e-07 8.3451593e-07 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-0.0065547662 0 6246500 -0.006554767 -0.006554767 3.033542e-07 5.6203143e-07 1.3601725e-06 -1.0121413e-06 -0.006554767 0 6246600 -0.0065547679 -0.0065547679 2.978196e-07 5.512691e-07 1.3339597e-06 -9.9176996e-07 -0.0065547679 0 6246700 -0.0065547687 -0.0065547687 2.9241496e-07 5.4079123e-07 1.3084476e-06 -9.7199393e-07 -0.0065547687 0 6246800 -0.0065547695 -0.0065547695 2.8713738e-07 5.3058917e-07 1.2836143e-06 -9.5279134e-07 -0.0065547695 0 6246900 -0.0065547702 -0.0065547702 2.8198398e-07 5.206545e-07 1.2594387e-06 -9.3414129e-07 -0.0065547702 0 6247000 -0.006554771 -0.006554771 2.7695194e-07 5.1097911e-07 1.2359005e-06 -9.1602376e-07 -0.006554771 0 6247100 -0.0065547718 -0.0065547718 2.7203844e-07 5.0155516e-07 1.2129797e-06 -8.9841958e-07 -0.0065547718 0 6247200 -0.0065547725 -0.0065547725 2.6724072e-07 4.9237502e-07 1.1906575e-06 -8.8131041e-07 -0.0065547725 0 6247300 -0.0065547732 -0.0065547732 2.6255602e-07 4.8343135e-07 1.1689154e-06 -8.646787e-07 -0.0065547732 0 6247400 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1.9170887e-07 3.5020009e-07 8.4554652e-07 -6.2062001e-07 -0.0065547848 0 6249300 -0.0065547853 -0.0065547853 1.8877972e-07 3.4475636e-07 8.3235115e-07 -6.1076836e-07 -0.0065547853 0 6249400 -0.0065547859 -0.0065547859 1.8591675e-07 3.3943918e-07 8.1946356e-07 -6.0115249e-07 -0.0065547859 0 6249500 -0.0065547864 -0.0065547864 1.8311823e-07 3.3424495e-07 8.0687491e-07 -5.9176517e-07 -0.0065547864 0 6249600 -0.0065547868 -0.0065547868 1.8038248e-07 3.2917016e-07 7.9457665e-07 -5.8259938e-07 -0.0065547868 0 6249700 -0.0065547873 -0.0065547873 1.7770789e-07 3.2421149e-07 7.8256054e-07 -5.7364836e-07 -0.0065547873 0 6249800 -0.0065547878 -0.0065547878 1.7509284e-07 3.1936562e-07 7.7081854e-07 -5.6490565e-07 -0.0065547878 0 6249900 -0.0065547883 -0.0065547883 1.725358e-07 3.1462942e-07 7.5934294e-07 -5.5636495e-07 -0.0065547883 0 6250000 -0.0065547888 -0.0065547888 1.7003526e-07 3.0999979e-07 7.4812622e-07 -5.4802024e-07 -0.0065547888 0 6250100 -0.0065547892 -0.0065547892 1.6758975e-07 3.0547379e-07 7.3716112e-07 -5.3986567e-07 -0.0065547892 0 6250200 -0.0065547897 -0.0065547897 1.6519784e-07 3.0104853e-07 7.264406e-07 -5.3189562e-07 -0.0065547897 0 6250300 -0.0065547901 -0.0065547901 1.6285812e-07 2.9672122e-07 7.1595785e-07 -5.2410471e-07 -0.0065547901 0 6250400 -0.0065547906 -0.0065547906 1.6056924e-07 2.9248914e-07 7.0570625e-07 -5.1648766e-07 -0.0065547906 0 6250500 -0.006554791 -0.006554791 1.583299e-07 2.8834969e-07 6.9567944e-07 -5.0903944e-07 -0.006554791 0 6250600 -0.0065547914 -0.0065547914 1.5613879e-07 2.8430033e-07 6.8587121e-07 -5.0175516e-07 -0.0065547914 0 6250700 -0.0065547919 -0.0065547919 1.5399468e-07 2.803386e-07 6.7627556e-07 -4.9463012e-07 -0.0065547919 0 6250800 -0.0065547923 -0.0065547923 1.5189634e-07 2.7646209e-07 6.6688668e-07 -4.8765977e-07 -0.0065547923 0 6250900 -0.0065547927 -0.0065547927 1.4984257e-07 2.7266852e-07 6.5769892e-07 -4.8083974e-07 -0.0065547927 0 6251000 -0.0065547931 -0.0065547931 1.4783224e-07 2.6895563e-07 6.4870684e-07 -4.7416576e-07 -0.0065547931 0 6251100 -0.0065547935 -0.0065547935 1.4586423e-07 2.6532127e-07 6.3990514e-07 -4.6763373e-07 -0.0065547935 0 6251200 -0.0065547939 -0.0065547939 1.4393744e-07 2.6176331e-07 6.3128871e-07 -4.6123971e-07 -0.0065547939 0 6251285 -0.0065547942 -0.0065547942 1.4233128e-07 2.5879759e-07 6.2410668e-07 -4.5591042e-07 -0.0065547942 0 Loop time of 43.7467 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655466219991 -0.00655479423707 -0.00655479424099 Force two-norm initial, final = 2.56354e-05 1.97769e-06 Force max component initial, final = 2.44958e-05 4.89141e-07 Final line search alpha, max atom move = 1 4.89141e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.359 | 39.359 | 39.359 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88149 | 0.88149 | 0.88149 | 0.0 | 2.01 Output | 0.023828 | 0.023828 | 0.023828 | 0.0 | 0.05 Modify | 0.031245 | 0.031245 | 0.031245 | 0.0 | 0.07 Other | | 3.451 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6251285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6251285 -0.006550592 -0.006550592 0.0057154928 -0.0031121068 0.001552376 0.018706209 -0.006550592 0 6251300 -0.0065506078 -0.0065506078 0.00066147117 -0.0023426052 -0.00039342971 0.0047204484 -0.0065506078 0 6251400 -0.0065506216 -0.0065506216 1.163759e-06 1.8070285e-06 9.4084833e-06 -7.7242349e-06 -0.0065506216 0 6251500 -0.0065506335 -0.0065506335 1.1577758e-06 5.2645858e-06 7.3409994e-06 -9.1322578e-06 -0.0065506335 0 6251600 -0.0065506448 -0.0065506448 1.1571698e-06 5.1212861e-06 7.1200846e-06 -8.7698613e-06 -0.0065506448 0 6251700 -0.0065506554 -0.0065506554 1.1544884e-06 4.9751499e-06 6.9136254e-06 -8.4253101e-06 -0.0065506554 0 6251800 -0.0065506656 -0.0065506656 1.1499454e-06 4.8338627e-06 6.7142992e-06 -8.0983256e-06 -0.0065506656 0 6251900 -0.0065506752 -0.0065506752 1.1437425e-06 4.6972727e-06 6.5218172e-06 -7.7878626e-06 -0.0065506752 0 6252000 -0.0065506843 -0.0065506843 1.1360637e-06 4.5652137e-06 6.3359215e-06 -7.4929442e-06 -0.0065506843 0 6252100 -0.006550693 -0.006550693 1.1270775e-06 4.4375256e-06 6.1563647e-06 -7.2126579e-06 -0.006550693 0 6252200 -0.0065507013 -0.0065507013 1.1169376e-06 4.314054e-06 5.9829096e-06 -6.9461508e-06 -0.0065507013 0 6252300 -0.0065507092 -0.0065507092 1.1057844e-06 4.19465e-06 5.8153282e-06 -6.6926252e-06 -0.0065507092 0 6252400 -0.0065507167 -0.0065507167 1.0937457e-06 4.0791702e-06 5.6534021e-06 -6.451335e-06 -0.0065507167 0 6252500 -0.0065507239 -0.0065507239 1.0809384e-06 3.9674762e-06 5.4969213e-06 -6.2215822e-06 -0.0065507239 0 6252600 -0.0065507308 -0.0065507308 1.0674686e-06 3.8594348e-06 5.3456843e-06 -6.0027133e-06 -0.0065507308 0 6252700 -0.0065507373 -0.0065507373 1.053433e-06 3.7549176e-06 5.1994976e-06 -5.7941161e-06 -0.0065507373 0 6252800 -0.0065507435 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2.878425e-06 3.9779161e-06 -4.1629877e-06 -0.0065507893 0 6253800 -0.0065507934 -0.0065507934 8.818422e-07 2.8054108e-06 3.8764898e-06 -4.036374e-06 -0.0065507934 0 6253900 -0.0065507974 -0.0065507974 8.6597927e-07 2.7346977e-06 3.7783065e-06 -3.9150664e-06 -0.0065507974 0 6254000 -0.0065508012 -0.0065508012 8.5022074e-07 2.6662061e-06 3.6832507e-06 -3.7987946e-06 -0.0065508012 0 6254100 -0.0065508049 -0.0065508049 8.345888e-07 2.5998593e-06 3.5912113e-06 -3.6873043e-06 -0.0065508049 0 6254200 -0.0065508085 -0.0065508085 8.1910309e-07 2.5355835e-06 3.5020816e-06 -3.5803559e-06 -0.0065508085 0 6254300 -0.0065508119 -0.0065508119 8.0378088e-07 2.4733074e-06 3.4157588e-06 -3.4777235e-06 -0.0065508119 0 6254400 -0.0065508153 -0.0065508153 7.8863729e-07 2.4129623e-06 3.332144e-06 -3.3791944e-06 -0.0065508153 0 6254500 -0.0065508185 -0.0065508185 7.7368548e-07 2.3544821e-06 3.2511421e-06 -3.2845678e-06 -0.0065508185 0 6254600 -0.0065508216 -0.0065508216 7.5893678e-07 2.2978028e-06 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1.0685591e-06 -1.0062626e-06 -0.0065509136 0 6260200 -0.0065509146 -0.0065509146 2.7412786e-07 7.6091449e-07 1.0520744e-06 -9.9060533e-07 -0.0065509146 0 6260300 -0.0065509155 -0.0065509155 2.6996197e-07 7.4923498e-07 1.0359805e-06 -9.7532953e-07 -0.0065509155 0 6260400 -0.0065509164 -0.0065509164 2.6589128e-07 7.3783118e-07 1.0202658e-06 -9.604231e-07 -0.0065509164 0 6260500 -0.0065509173 -0.0065509173 2.6191332e-07 7.2669505e-07 1.0049193e-06 -9.4587443e-07 -0.0065509173 0 6260600 -0.0065509182 -0.0065509182 2.5802566e-07 7.1581886e-07 9.8993046e-07 -9.3167234e-07 -0.0065509182 0 6260700 -0.0065509191 -0.0065509191 2.5422596e-07 7.051951e-07 9.7528883e-07 -9.1780606e-07 -0.0065509191 0 6260800 -0.00655092 -0.00655092 2.5051191e-07 6.9481651e-07 9.6098445e-07 -9.0426523e-07 -0.00655092 0 6260900 -0.0065509209 -0.0065509209 2.4688128e-07 6.8467605e-07 9.4700764e-07 -8.9103985e-07 -0.0065509209 0 6261000 -0.0065509217 -0.0065509217 2.4333189e-07 6.7476695e-07 9.3334903e-07 -8.781203e-07 -0.0065509217 0 6261100 -0.0065509226 -0.0065509226 2.3986162e-07 6.6508261e-07 9.199996e-07 -8.6549734e-07 -0.0065509226 0 6261200 -0.0065509234 -0.0065509234 2.364684e-07 6.5561665e-07 9.0695053e-07 -8.53162e-07 -0.0065509234 0 6261285 -0.0065509241 -0.0065509241 2.3364323e-07 6.4773769e-07 8.9608868e-07 -8.4289667e-07 -0.0065509241 0 Loop time of 43.6724 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655059203574 -0.00655092409398 -0.00655092410216 Force two-norm initial, final = 5.15846e-05 2.85995e-06 Force max component initial, final = 4.94342e-05 7.2291e-07 Final line search alpha, max atom move = 1 7.2291e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.586 | 39.586 | 39.586 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94756 | 0.94756 | 0.94756 | 0.0 | 2.17 Output | 0.064607 | 0.064607 | 0.064607 | 0.0 | 0.15 Modify | 0.051689 | 0.051689 | 0.051689 | 0.0 | 0.12 Other | | 3.022 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6261285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6261285 -0.0065473092 -0.0065473092 0.0049421786 -0.0033816114 0.0013816078 0.01682654 -0.0065473092 0 6261290 -0.0065473159 -0.0065473159 0.0027774201 -0.0034577404 0.00030708786 0.011482913 -0.0065473159 0 Loop time of 0.025552 on 1 procs for 5 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654730917769 -0.00654731585038 -0.00654731585038 Force two-norm initial, final = 4.69428e-05 3.37089e-05 Force max component initial, final = 4.44841e-05 3.03564e-05 Final line search alpha, max atom move = 0.5 1.51782e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02509 | 0.02509 | 0.02509 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.03 Other | | 0.0003276 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6261290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6261290 -0.0065435198 -0.0065435198 0.0079728478 -0.0065564969 0.0017169458 0.028758094 -0.0065435198 0 6261300 -0.0065435541 -0.0065435541 0.0018882089 -0.0051469893 -0.00057646077 0.011388077 -0.0065435541 0 6261400 -0.0065436032 -0.0065436032 1.15962e-06 9.5725908e-06 1.7169991e-05 -2.3263722e-05 -0.0065436032 0 6261500 -0.0065436426 -0.0065436426 1.230682e-06 1.7055497e-05 1.2497789e-05 -2.586124e-05 -0.0065436426 0 6261600 -0.0065436797 -0.0065436797 1.3108162e-06 1.6510537e-05 1.208148e-05 -2.4659569e-05 -0.0065436797 0 6261700 -0.0065437147 -0.0065437147 1.3797424e-06 1.5970438e-05 1.169643e-05 -2.3527641e-05 -0.0065437147 0 6261800 -0.0065437477 -0.0065437477 1.4385129e-06 1.5451665e-05 1.1325974e-05 -2.24621e-05 -0.0065437477 0 6261900 -0.0065437788 -0.0065437788 1.4881001e-06 1.4953299e-05 1.0969458e-05 -2.1458457e-05 -0.0065437788 0 6262000 -0.0065438082 -0.0065438082 1.5293904e-06 1.4474426e-05 1.0626301e-05 -2.0512555e-05 -0.0065438082 0 6262100 -0.006543836 -0.006543836 1.5631922e-06 1.4014177e-05 1.0295949e-05 -1.962055e-05 -0.006543836 0 6262200 -0.0065438622 -0.0065438622 1.5902427e-06 1.3571729e-05 9.9778757e-06 -1.8778877e-05 -0.0065438622 0 6262300 -0.0065438871 -0.0065438871 1.6112139e-06 1.31463e-05 9.6715753e-06 -1.7984234e-05 -0.0065438871 0 6262400 -0.0065439107 -0.0065439107 1.6267181e-06 1.2737146e-05 9.3765665e-06 -1.7233558e-05 -0.0065439107 0 6262500 -0.0065439331 -0.0065439331 1.6373136e-06 1.2343561e-05 9.092389e-06 -1.6524009e-05 -0.0065439331 0 6262600 -0.0065439543 -0.0065439543 1.6435088e-06 1.1964873e-05 8.8186032e-06 -1.585295e-05 -0.0065439543 0 6262700 -0.0065439745 -0.0065439745 1.645767e-06 1.1600444e-05 8.5547888e-06 -1.5217931e-05 -0.0065439745 0 6262800 -0.0065439937 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-1.9479353e-06 -0.0065444978 0 6271100 -0.0065445001 -0.0065445001 4.0287508e-07 1.7914375e-06 1.3366139e-06 -1.9194261e-06 -0.0065445001 0 6271200 -0.0065445023 -0.0065445023 3.9677867e-07 1.7650182e-06 1.3169186e-06 -1.8916008e-06 -0.0065445023 0 6271290 -0.0065445043 -0.0065445043 3.9141304e-07 1.7417739e-06 1.2995899e-06 -1.8671247e-06 -0.0065445043 0 Loop time of 43.6712 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654351975714 -0.00654450429046 -0.00654450431244 Force two-norm initial, final = 8.09377e-05 4.688e-06 Force max component initial, final = 7.60371e-05 1.18837e-06 Final line search alpha, max atom move = 1 1.18837e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.288 | 39.288 | 39.288 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2649 | 1.2649 | 1.2649 | 0.0 | 2.90 Output | 0.023849 | 0.023849 | 0.023849 | 0.0 | 0.05 Modify | 0.010905 | 0.010905 | 0.010905 | 0.0 | 0.02 Other | | 3.083 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6271290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6271290 -0.0065414889 -0.0065414889 0.0042500027 -0.0021449842 0.0012509848 0.013644008 -0.0065414889 0 6271300 -0.0065414964 -0.0065414964 0.0010122903 -0.0020713308 -0.00020299023 0.005311192 -0.0065414964 0 6271400 -0.0065415089 -0.0065415089 1.7135209e-06 5.772637e-06 7.3098583e-06 -7.9419326e-06 -0.0065415089 0 6271500 -0.0065415194 -0.0065415194 1.678252e-06 8.8771128e-06 5.5149822e-06 -9.357339e-06 -0.0065415194 0 6271600 -0.0065415294 -0.0065415294 1.649694e-06 8.6333054e-06 5.3552868e-06 -9.0395101e-06 -0.0065415294 0 6271700 -0.0065415391 -0.0065415391 1.6208313e-06 8.3912625e-06 5.2074038e-06 -8.7361723e-06 -0.0065415391 0 6271800 -0.0065415484 -0.0065415484 1.5917639e-06 8.1577816e-06 5.0646252e-06 -8.447115e-06 -0.0065415484 0 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-0.0065418266 4.3707128e-07 2.0275824e-06 1.266293e-06 -1.9826616e-06 -0.0065418266 0 6278400 -0.0065418289 -0.0065418289 4.2984854e-07 1.9966286e-06 1.2469304e-06 -1.9540133e-06 -0.0065418289 0 6278500 -0.0065418312 -0.0065418312 4.2280564e-07 1.9664444e-06 1.2280488e-06 -1.9260763e-06 -0.0065418312 0 6278600 -0.0065418334 -0.0065418334 4.1593755e-07 1.9370061e-06 1.2096335e-06 -1.898827e-06 -0.0065418334 0 6278700 -0.0065418356 -0.0065418356 4.0923936e-07 1.9082906e-06 1.1916701e-06 -1.8722426e-06 -0.0065418356 0 6278800 -0.0065418378 -0.0065418378 4.027063e-07 1.8802756e-06 1.1741447e-06 -1.8463014e-06 -0.0065418378 0 6278900 -0.00654184 -0.00654184 3.9633375e-07 1.8529397e-06 1.1570441e-06 -1.8209825e-06 -0.00654184 0 6279000 -0.0065418421 -0.0065418421 3.901172e-07 1.8262622e-06 1.1403552e-06 -1.7962658e-06 -0.0065418421 0 6279100 -0.0065418443 -0.0065418443 3.8405224e-07 1.8002231e-06 1.1240656e-06 -1.772132e-06 -0.0065418443 0 6279200 -0.0065418464 -0.0065418464 3.7813462e-07 1.774803e-06 1.1081633e-06 -1.7485624e-06 -0.0065418464 0 6279300 -0.0065418484 -0.0065418484 3.7236022e-07 1.7499833e-06 1.0926367e-06 -1.7255394e-06 -0.0065418484 0 6279400 -0.0065418505 -0.0065418505 3.6672498e-07 1.7257461e-06 1.0774745e-06 -1.7030456e-06 -0.0065418505 0 6279500 -0.0065418525 -0.0065418525 3.6122502e-07 1.7020738e-06 1.0626658e-06 -1.6810645e-06 -0.0065418525 0 6279600 -0.0065418545 -0.0065418545 3.5585651e-07 1.6789497e-06 1.0482002e-06 -1.6595803e-06 -0.0065418545 0 6279700 -0.0065418565 -0.0065418565 3.5061579e-07 1.6563575e-06 1.0340675e-06 -1.6385777e-06 -0.0065418565 0 6279800 -0.0065418585 -0.0065418585 3.4549926e-07 1.6342816e-06 1.020258e-06 -1.6180419e-06 -0.0065418585 0 6279900 -0.0065418605 -0.0065418605 3.4050344e-07 1.6127068e-06 1.0067622e-06 -1.5979587e-06 -0.0065418605 0 6280000 -0.0065418624 -0.0065418624 3.3562496e-07 1.5916185e-06 9.9357093e-07 -1.5783145e-06 -0.0065418624 0 6280100 -0.0065418643 -0.0065418643 3.3086053e-07 1.5710024e-06 9.8067533e-07 -1.5590961e-06 -0.0065418643 0 6280200 -0.0065418662 -0.0065418662 3.2620697e-07 1.5508449e-06 9.6806685e-07 -1.5402909e-06 -0.0065418662 0 6280300 -0.0065418681 -0.0065418681 3.2166119e-07 1.5311328e-06 9.5573726e-07 -1.5218865e-06 -0.0065418681 0 6280400 -0.00654187 -0.00654187 3.1722018e-07 1.5118533e-06 9.4367852e-07 -1.5038713e-06 -0.00654187 0 6280500 -0.0065418718 -0.0065418718 3.1288102e-07 1.492994e-06 9.3188292e-07 -1.4862338e-06 -0.0065418718 0 6280600 -0.0065418736 -0.0065418736 3.0864091e-07 1.4745429e-06 9.2034299e-07 -1.4689631e-06 -0.0065418736 0 6280700 -0.0065418754 -0.0065418754 3.0449709e-07 1.4564884e-06 9.0905148e-07 -1.4520486e-06 -0.0065418754 0 6280800 -0.0065418772 -0.0065418772 3.0044689e-07 1.4388195e-06 8.9800139e-07 -1.4354802e-06 -0.0065418772 0 6280900 -0.006541879 -0.006541879 2.9648774e-07 1.4215252e-06 8.8718596e-07 -1.4192479e-06 -0.006541879 0 6281000 -0.0065418808 -0.0065418808 2.9261713e-07 1.4045951e-06 8.7659864e-07 -1.4033424e-06 -0.0065418808 0 6281100 -0.0065418825 -0.0065418825 2.8883262e-07 1.388019e-06 8.6623309e-07 -1.3877543e-06 -0.0065418825 0 6281200 -0.0065418842 -0.0065418842 2.8513185e-07 1.3717872e-06 8.5608315e-07 -1.3724748e-06 -0.0065418842 0 6281290 -0.0065418858 -0.0065418858 2.8187087e-07 1.3574651e-06 8.4712766e-07 -1.3589801e-06 -0.0065418858 0 Loop time of 43.442 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654148885104 -0.00654188577418 -0.00654188579127 Force two-norm initial, final = 3.8218e-05 4.13418e-06 Force max component initial, final = 3.6095e-05 9.72729e-07 Final line search alpha, max atom move = 1 9.72729e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.024 | 1.024 | 1.024 | 0.0 | 2.36 Output | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.05 Modify | 0.071964 | 0.071964 | 0.071964 | 0.0 | 0.17 Other | | 2.902 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6281290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6281290 -0.0065397717 -0.0065397717 0.003009159 -0.0021762243 0.00045102742 0.010752674 -0.0065397717 0 6281300 -0.0065397763 -0.0065397763 0.00082866617 -0.001851912 -0.00032190877 0.0046598192 -0.0065397763 0 Loop time of 0.0454819 on 1 procs for 10 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065397717152 -0.00653977629576 -0.00653977629576 Force two-norm initial, final = 3.02318e-05 1.56725e-05 Force max component initial, final = 2.84549e-05 1.23307e-05 Final line search alpha, max atom move = 0.5 6.16534e-06 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044668 | 0.044668 | 0.044668 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Other | | 0.000602 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6281300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6281300 -0.0065379911 -0.0065379911 0.0033782513 -0.003196025 0.00030650705 0.013024272 -0.0065379911 0 6281400 -0.0065380139 -0.0065380139 2.1639058e-06 6.4844091e-06 9.161707e-06 -9.1543987e-06 -0.0065380139 0 6281500 -0.0065380282 -0.0065380282 2.1180083e-06 1.2527568e-05 6.3051063e-06 -1.2478649e-05 -0.0065380282 0 6281600 -0.0065380418 -0.0065380418 2.0871359e-06 1.2165558e-05 6.1107605e-06 -1.2014911e-05 -0.0065380418 0 6281700 -0.0065380548 -0.0065380548 2.0551789e-06 1.1804396e-05 5.9345907e-06 -1.157345e-05 -0.0065380548 0 6281800 -0.0065380672 -0.0065380672 2.022331e-06 1.1456555e-05 5.7646234e-06 -1.1154185e-05 -0.0065380672 0 6281900 -0.006538079 -0.006538079 1.9887695e-06 1.1121512e-05 5.6005899e-06 -1.0755794e-05 -0.006538079 0 6282000 -0.0065380904 -0.0065380904 1.9546538e-06 1.0798735e-05 5.4422651e-06 -1.0377038e-05 -0.0065380904 0 6282100 -0.0065381013 -0.0065381013 1.9201272e-06 1.0487715e-05 5.2894328e-06 -1.0016766e-05 -0.0065381013 0 6282200 -0.0065381117 -0.0065381117 1.8853183e-06 1.0187969e-05 5.1418855e-06 -9.6738996e-06 -0.0065381117 0 6282300 -0.0065381217 -0.0065381217 1.8503421e-06 9.8990346e-06 4.9994239e-06 -9.3474322e-06 -0.0065381217 0 6282400 -0.0065381313 -0.0065381313 1.8153013e-06 9.6204709e-06 4.8618566e-06 -9.0364235e-06 -0.0065381313 0 6282500 -0.0065381406 -0.0065381406 1.7802875e-06 9.3518568e-06 4.7289996e-06 -8.7399939e-06 -0.0065381406 0 6282600 -0.0065381494 -0.0065381494 1.7453822e-06 9.0927906e-06 4.6006765e-06 -8.4573204e-06 -0.0065381494 0 6282700 -0.006538158 -0.006538158 1.7106575e-06 8.8428881e-06 4.4767177e-06 -8.1876331e-06 -0.006538158 0 6282800 -0.0065381663 -0.0065381663 1.6761772e-06 8.6017825e-06 4.3569601e-06 -7.9302109e-06 -0.0065381663 0 6282900 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1.1110988e-06 5.3049723e-06 2.7038448e-06 -4.6755208e-06 -0.0065382825 0 6284800 -0.0065382872 -0.0065382872 1.0869882e-06 5.1829287e-06 2.6421122e-06 -4.5640764e-06 -0.0065382872 0 6284900 -0.0065382917 -0.0065382917 1.0634428e-06 5.0647633e-06 2.5823068e-06 -4.4567417e-06 -0.0065382917 0 6285000 -0.0065382962 -0.0065382962 1.0404559e-06 4.950334e-06 2.5243603e-06 -4.3533268e-06 -0.0065382962 0 6285100 -0.0065383005 -0.0065383005 1.0180199e-06 4.8395046e-06 2.468207e-06 -4.253652e-06 -0.0065383005 0 6285200 -0.0065383048 -0.0065383048 9.9612677e-07 4.7321441e-06 2.4137836e-06 -4.1575474e-06 -0.0065383048 0 6285300 -0.006538309 -0.006538309 9.7476807e-07 4.6281271e-06 2.3610293e-06 -4.0648522e-06 -0.006538309 0 6285400 -0.0065383131 -0.0065383131 9.5393482e-07 4.5273327e-06 2.3098855e-06 -3.9754138e-06 -0.0065383131 0 6285500 -0.0065383171 -0.0065383171 9.3361777e-07 4.4296453e-06 2.2602959e-06 -3.8890879e-06 -0.0065383171 0 6285600 -0.006538321 -0.006538321 9.1380739e-07 4.3349535e-06 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-3.1701076e-06 -0.0065383536 0 6286600 -0.006538357 -0.006538357 7.4137094e-07 3.5312263e-06 1.8032449e-06 -3.1103583e-06 -0.006538357 0 6286700 -0.0065383603 -0.0065383603 7.2647127e-07 3.4632736e-06 1.7686073e-06 -3.0524671e-06 -0.0065383603 0 6286800 -0.0065383635 -0.0065383635 7.1195775e-07 3.3972755e-06 1.7349573e-06 -2.9963596e-06 -0.0065383635 0 6286900 -0.0065383667 -0.0065383667 6.978207e-07 3.3331653e-06 1.702262e-06 -2.9419652e-06 -0.0065383667 0 6287000 -0.0065383699 -0.0065383699 6.8405054e-07 3.2708788e-06 1.6704893e-06 -2.8892164e-06 -0.0065383699 0 6287100 -0.006538373 -0.006538373 6.7063787e-07 3.2103542e-06 1.6396085e-06 -2.8380491e-06 -0.006538373 0 6287200 -0.006538376 -0.006538376 6.5757341e-07 3.1515321e-06 1.6095899e-06 -2.7884018e-06 -0.006538376 0 6287300 -0.0065383791 -0.0065383791 6.4484806e-07 3.0943552e-06 1.5804051e-06 -2.7402162e-06 -0.0065383791 0 6287400 -0.006538382 -0.006538382 6.3245289e-07 3.0387686e-06 1.5520265e-06 -2.6934365e-06 -0.006538382 0 6287500 -0.006538385 -0.006538385 6.2037912e-07 2.9847191e-06 1.5244276e-06 -2.6480094e-06 -0.006538385 0 6287600 -0.0065383879 -0.0065383879 6.0861816e-07 2.9321556e-06 1.4975828e-06 -2.603884e-06 -0.0065383879 0 6287700 -0.0065383908 -0.0065383908 5.971616e-07 2.8810291e-06 1.4714675e-06 -2.5610118e-06 -0.0065383908 0 6287800 -0.0065383936 -0.0065383936 5.860012e-07 2.831292e-06 1.4460579e-06 -2.5193463e-06 -0.0065383936 0 6287900 -0.0065383964 -0.0065383964 5.751289e-07 2.7828987e-06 1.4213311e-06 -2.4788431e-06 -0.0065383964 0 6288000 -0.0065383992 -0.0065383992 5.6453684e-07 2.7358053e-06 1.3972651e-06 -2.4394599e-06 -0.0065383992 0 6288100 -0.0065384019 -0.0065384019 5.5421731e-07 2.6899694e-06 1.3738385e-06 -2.401156e-06 -0.0065384019 0 6288200 -0.0065384046 -0.0065384046 5.4416282e-07 2.6453502e-06 1.3510308e-06 -2.3638926e-06 -0.0065384046 0 6288300 -0.0065384073 -0.0065384073 5.3436603e-07 2.6019083e-06 1.3288222e-06 -2.3276324e-06 -0.0065384073 0 6288400 -0.0065384099 -0.0065384099 5.2481978e-07 2.5596057e-06 1.3071936e-06 -2.29234e-06 -0.0065384099 0 6288500 -0.0065384125 -0.0065384125 5.1551712e-07 2.518406e-06 1.2861266e-06 -2.2579812e-06 -0.0065384125 0 6288600 -0.0065384151 -0.0065384151 5.0645126e-07 2.4782738e-06 1.2656033e-06 -2.2245233e-06 -0.0065384151 0 6288700 -0.0065384177 -0.0065384177 4.9761557e-07 2.4391751e-06 1.2456067e-06 -2.1919351e-06 -0.0065384177 0 6288800 -0.0065384202 -0.0065384202 4.8900359e-07 2.4010773e-06 1.2261202e-06 -2.1601867e-06 -0.0065384202 0 6288900 -0.0065384227 -0.0065384227 4.8060907e-07 2.3639486e-06 1.2071277e-06 -2.1292491e-06 -0.0065384227 0 6289000 -0.0065384252 -0.0065384252 4.7242588e-07 2.3277585e-06 1.188614e-06 -2.0990949e-06 -0.0065384252 0 6289100 -0.0065384276 -0.0065384276 4.6444807e-07 2.2924778e-06 1.170564e-06 -2.0696975e-06 -0.0065384276 0 6289200 -0.0065384301 -0.0065384301 4.5666988e-07 2.2580779e-06 1.1529635e-06 -2.0410317e-06 -0.0065384301 0 6289300 -0.0065384325 -0.0065384325 4.4908567e-07 2.2245315e-06 1.1357986e-06 -2.0130731e-06 -0.0065384325 0 6289400 -0.0065384348 -0.0065384348 4.4168997e-07 2.1918122e-06 1.1190559e-06 -1.9857981e-06 -0.0065384348 0 6289500 -0.0065384372 -0.0065384372 4.3447746e-07 2.1598944e-06 1.1027224e-06 -1.9591845e-06 -0.0065384372 0 6289600 -0.0065384395 -0.0065384395 4.2744297e-07 2.1287536e-06 1.0867858e-06 -1.9332105e-06 -0.0065384395 0 6289700 -0.0065384418 -0.0065384418 4.2058147e-07 2.098366e-06 1.0712339e-06 -1.9078555e-06 -0.0065384418 0 6289800 -0.0065384441 -0.0065384441 4.138881e-07 2.0687087e-06 1.0560551e-06 -1.8830995e-06 -0.0065384441 0 6289900 -0.0065384464 -0.0065384464 4.0735808e-07 2.0397594e-06 1.0412381e-06 -1.8589233e-06 -0.0065384464 0 6290000 -0.0065384486 -0.0065384486 4.0098684e-07 2.011497e-06 1.0267722e-06 -1.8353086e-06 -0.0065384486 0 6290100 -0.0065384508 -0.0065384508 3.9476988e-07 1.9839006e-06 1.0126467e-06 -1.8122376e-06 -0.0065384508 0 6290200 -0.006538453 -0.006538453 3.8870286e-07 1.9569503e-06 9.9885157e-07 -1.7896933e-06 -0.006538453 0 6290300 -0.0065384552 -0.0065384552 3.8278157e-07 1.9306269e-06 9.8537703e-07 -1.7676592e-06 -0.0065384552 0 6290400 -0.0065384574 -0.0065384574 3.770019e-07 1.9049118e-06 9.7221359e-07 -1.7461197e-06 -0.0065384574 0 6290500 -0.0065384595 -0.0065384595 3.7135988e-07 1.8797869e-06 9.5935209e-07 -1.7250594e-06 -0.0065384595 0 6290600 -0.0065384616 -0.0065384616 3.6585164e-07 1.855235e-06 9.4678369e-07 -1.7044637e-06 -0.0065384616 0 6290700 -0.0065384637 -0.0065384637 3.6047343e-07 1.8312391e-06 9.3449984e-07 -1.6843187e-06 -0.0065384637 0 6290800 -0.0065384658 -0.0065384658 3.5522162e-07 1.8077832e-06 9.2249228e-07 -1.6646106e-06 -0.0065384658 0 6290900 -0.0065384679 -0.0065384679 3.5009268e-07 1.7848514e-06 9.1075301e-07 -1.6453263e-06 -0.0065384679 0 6291000 -0.0065384699 -0.0065384699 3.4508318e-07 1.7624286e-06 8.9927431e-07 -1.6264534e-06 -0.0065384699 0 6291100 -0.006538472 -0.006538472 3.4018978e-07 1.7405003e-06 8.8804869e-07 -1.6079796e-06 -0.006538472 0 6291200 -0.006538474 -0.006538474 3.3540926e-07 1.7190521e-06 8.7706892e-07 -1.5898932e-06 -0.006538474 0 6291300 -0.006538476 -0.006538476 3.3073849e-07 1.6980704e-06 8.6632804e-07 -1.572183e-06 -0.006538476 0 Loop time of 43.7312 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065379911344 -0.00653847597622 -0.00653847599613 Force two-norm initial, final = 3.76448e-05 4.46138e-06 Force max component initial, final = 3.44707e-05 1.0221e-06 Final line search alpha, max atom move = 1 1.0221e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.579 | 39.579 | 39.579 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88534 | 0.88534 | 0.88534 | 0.0 | 2.02 Output | 0.023741 | 0.023741 | 0.023741 | 0.0 | 0.05 Modify | 0.031173 | 0.031173 | 0.031173 | 0.0 | 0.07 Other | | 3.212 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6291300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6291300 -0.0065375543 -0.0065375543 0.0013389701 -0.00085571645 0.00034861472 0.0045240121 -0.0065375543 0 6291400 -0.0065375586 -0.0065375586 1.0004829e-06 2.2428905e-06 3.1163275e-06 -2.3577693e-06 -0.0065375586 0 6291500 -0.0065375619 -0.0065375619 9.7325691e-07 4.345183e-06 2.1247732e-06 -3.5501855e-06 -0.0065375619 0 6291600 -0.0065375652 -0.0065375652 9.5117773e-07 4.2497125e-06 2.072175e-06 -3.4683543e-06 -0.0065375652 0 6291700 -0.0065375684 -0.0065375684 9.2965868e-07 4.152883e-06 2.0251853e-06 -3.3890922e-06 -0.0065375684 0 6291800 -0.0065375715 -0.0065375715 9.0868983e-07 4.0591118e-06 1.979673e-06 -3.3127153e-06 -0.0065375715 0 6291900 -0.0065375746 -0.0065375746 8.8826095e-07 3.9683005e-06 1.935575e-06 -3.2390927e-06 -0.0065375746 0 6292000 -0.0065375776 -0.0065375776 8.6836153e-07 3.8803427e-06 1.892842e-06 -3.1681001e-06 -0.0065375776 0 6292100 -0.0065375805 -0.0065375805 8.4898093e-07 3.7951362e-06 1.8514266e-06 -3.0996201e-06 -0.0065375805 0 6292200 -0.0065375834 -0.0065375834 8.3010831e-07 3.712583e-06 1.811283e-06 -3.0335411e-06 -0.0065375834 0 6292300 -0.0065375863 -0.0065375863 8.1173275e-07 3.6325885e-06 1.7723673e-06 -2.9697575e-06 -0.0065375863 0 6292400 -0.0065375891 -0.0065375891 7.9384325e-07 3.5550621e-06 1.7346368e-06 -2.9081692e-06 -0.0065375891 0 6292500 -0.0065375919 -0.0065375919 7.764288e-07 3.4799165e-06 1.6980509e-06 -2.848681e-06 -0.0065375919 0 6292600 -0.0065375946 -0.0065375946 7.594784e-07 3.4070678e-06 1.6625701e-06 -2.7912027e-06 -0.0065375946 0 6292700 -0.0065375973 -0.0065375973 7.4298106e-07 3.3364353e-06 1.6281564e-06 -2.7356486e-06 -0.0065375973 0 6292800 -0.0065375999 -0.0065375999 7.2692586e-07 3.2679413e-06 1.5947734e-06 -2.6819371e-06 -0.0065375999 0 6292900 -0.0065376025 -0.0065376025 7.1130196e-07 3.2015112e-06 1.5623858e-06 -2.6299911e-06 -0.0065376025 0 6293000 -0.0065376051 -0.0065376051 6.9609863e-07 3.137073e-06 1.5309597e-06 -2.5797369e-06 -0.0065376051 0 6293100 -0.0065376077 -0.0065376077 6.8130523e-07 3.0745578e-06 1.5004624e-06 -2.5311045e-06 -0.0065376077 0 6293200 -0.0065376102 -0.0065376102 6.6691127e-07 3.0138988e-06 1.4708623e-06 -2.4840273e-06 -0.0065376102 0 6293300 -0.0065376126 -0.0065376126 6.529064e-07 2.9550322e-06 1.4421292e-06 -2.4384422e-06 -0.0065376126 0 6293400 -0.0065376151 -0.0065376151 6.3928044e-07 2.8978963e-06 1.4142337e-06 -2.3942887e-06 -0.0065376151 0 6293500 -0.0065376175 -0.0065376175 6.2602334e-07 2.8424318e-06 1.3871476e-06 -2.3515093e-06 -0.0065376175 0 6293600 -0.0065376198 -0.0065376198 6.1312526e-07 2.7885815e-06 1.3608437e-06 -2.3100494e-06 -0.0065376198 0 6293700 -0.0065376222 -0.0065376222 6.0057652e-07 2.7362905e-06 1.3352959e-06 -2.2698569e-06 -0.0065376222 0 6293800 -0.0065376245 -0.0065376245 5.8836763e-07 2.6855058e-06 1.3104789e-06 -2.2308818e-06 -0.0065376245 0 6293900 -0.0065376268 -0.0065376268 5.7648928e-07 2.6361765e-06 1.2863683e-06 -2.193077e-06 -0.0065376268 0 6294000 -0.0065376291 -0.0065376291 5.6493238e-07 2.5882535e-06 1.2629406e-06 -2.1563969e-06 -0.0065376291 0 6294100 -0.0065376313 -0.0065376313 5.53688e-07 2.5416894e-06 1.2401732e-06 -2.1207986e-06 -0.0065376313 0 6294200 -0.0065376335 -0.0065376335 5.4274743e-07 2.4964388e-06 1.2180443e-06 -2.0862407e-06 -0.0065376335 0 6294300 -0.0065376357 -0.0065376357 5.3210216e-07 2.4524577e-06 1.1965328e-06 -2.0526839e-06 -0.0065376357 0 6294400 -0.0065376379 -0.0065376379 5.2174386e-07 2.4097038e-06 1.1756184e-06 -2.0200906e-06 -0.0065376379 0 6294500 -0.00653764 -0.00653764 5.1166441e-07 2.3681365e-06 1.1552815e-06 -1.9884247e-06 -0.00653764 0 6294600 -0.0065376421 -0.0065376421 5.018559e-07 2.3277164e-06 1.1355033e-06 -1.957652e-06 -0.0065376421 0 6294700 -0.0065376443 -0.0065376443 4.9231059e-07 2.2884057e-06 1.1162655e-06 -1.9277395e-06 -0.0065376443 0 6294800 -0.0065376463 -0.0065376463 4.8302096e-07 2.250168e-06 1.0975507e-06 -1.8986558e-06 -0.0065376463 0 6294900 -0.0065376484 -0.0065376484 4.7397966e-07 2.2129681e-06 1.0793417e-06 -1.8703709e-06 -0.0065376484 0 6295000 -0.0065376504 -0.0065376504 4.6517955e-07 2.1767722e-06 1.0616224e-06 -1.8428559e-06 -0.0065376504 0 6295100 -0.0065376525 -0.0065376525 4.5661367e-07 2.1415475e-06 1.0443768e-06 -1.8160833e-06 -0.0065376525 0 6295200 -0.0065376545 -0.0065376545 4.4827525e-07 2.1072625e-06 1.0275899e-06 -1.7900267e-06 -0.0065376545 0 6295300 -0.0065376564 -0.0065376564 4.4015769e-07 2.073887e-06 1.0112469e-06 -1.7646608e-06 -0.0065376564 0 6295400 -0.0065376584 -0.0065376584 4.322546e-07 2.0413915e-06 9.9533367e-07 -1.7399614e-06 -0.0065376584 0 6295500 -0.0065376604 -0.0065376604 4.2455973e-07 2.0097479e-06 9.7983649e-07 -1.7159052e-06 -0.0065376604 0 6295600 -0.0065376623 -0.0065376623 4.1706702e-07 1.9789289e-06 9.6474218e-07 -1.6924701e-06 -0.0065376623 0 6295700 -0.0065376642 -0.0065376642 4.0977059e-07 1.9489082e-06 9.5003804e-07 -1.6696345e-06 -0.0065376642 0 6295800 -0.0065376661 -0.0065376661 4.026647e-07 1.9196605e-06 9.3571173e-07 -1.6473781e-06 -0.0065376661 0 6295900 -0.006537668 -0.006537668 3.957438e-07 1.8911613e-06 9.2175139e-07 -1.6256813e-06 -0.006537668 0 6296000 -0.0065376698 -0.0065376698 3.8900251e-07 1.863387e-06 9.0814559e-07 -1.604525e-06 -0.0065376698 0 6296100 -0.0065376717 -0.0065376717 3.8243554e-07 1.8363147e-06 8.9488322e-07 -1.5838913e-06 -0.0065376717 0 6296200 -0.0065376735 -0.0065376735 3.7603784e-07 1.8099226e-06 8.8195365e-07 -1.5637628e-06 -0.0065376735 0 6296300 -0.0065376754 -0.0065376754 3.6980443e-07 1.7841894e-06 8.6934654e-07 -1.5441227e-06 -0.0065376754 0 6296400 -0.0065376772 -0.0065376772 3.6373053e-07 1.7590946e-06 8.5705193e-07 -1.524955e-06 -0.0065376772 0 6296500 -0.0065376789 -0.0065376789 3.5781147e-07 1.7346185e-06 8.450602e-07 -1.5062443e-06 -0.0065376789 0 6296600 -0.0065376807 -0.0065376807 3.5204274e-07 1.7107419e-06 8.3336206e-07 -1.4879757e-06 -0.0065376807 0 6296700 -0.0065376825 -0.0065376825 3.4641996e-07 1.6874464e-06 8.2194854e-07 -1.4701351e-06 -0.0065376825 0 6296800 -0.0065376842 -0.0065376842 3.4093885e-07 1.6647143e-06 8.1081096e-07 -1.4527087e-06 -0.0065376842 0 6296900 -0.006537686 -0.006537686 3.3559531e-07 1.6425283e-06 7.9994095e-07 -1.4356833e-06 -0.006537686 0 6297000 -0.0065376877 -0.0065376877 3.303853e-07 1.6208718e-06 7.8933042e-07 -1.4190464e-06 -0.0065376877 0 6297100 -0.0065376894 -0.0065376894 3.2530497e-07 1.5997289e-06 7.7897156e-07 -1.4027855e-06 -0.0065376894 0 6297156 -0.0065376903 -0.0065376903 3.2256468e-07 1.5883135e-06 7.733787e-07 -1.3939982e-06 -0.0065376903 0 Loop time of 25.6929 on 1 procs for 5856 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653755431606 -0.00653769033534 -0.00653769033534 Force two-norm initial, final = 1.35635e-05 4.11793e-06 Force max component initial, final = 1.19768e-05 8.8388e-07 Final line search alpha, max atom move = 0.5 4.4194e-07 Iterations, force evaluations = 5856 5857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.25 | 23.25 | 23.25 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59214 | 0.59214 | 0.59214 | 0.0 | 2.30 Output | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.09 Modify | 0.0064003 | 0.0064003 | 0.0064003 | 0.0 | 0.02 Other | | 1.822 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6297156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6297156 -0.0065371762 -0.0065371762 0.00075820343 -0.00021360563 0.00042967767 0.0020585383 -0.0065371762 0 6297200 -0.0065371773 -0.0065371773 2.0548783e-06 -4.0358285e-05 5.1915073e-06 4.1331412e-05 -0.0065371773 0 6297300 -0.0065371793 -0.0065371793 5.6702046e-07 2.4548045e-06 1.2645717e-06 -2.0183147e-06 -0.0065371793 0 6297400 -0.0065371814 -0.0065371814 5.5536774e-07 2.4796318e-06 1.1863115e-06 -1.9998401e-06 -0.0065371814 0 6297500 -0.0065371834 -0.0065371834 5.4406038e-07 2.4341964e-06 1.1642103e-06 -1.9662256e-06 -0.0065371834 0 6297600 -0.0065371854 -0.0065371854 5.3306135e-07 2.389889e-06 1.1429079e-06 -1.9336128e-06 -0.0065371854 0 6297700 -0.0065371873 -0.0065371873 5.2236208e-07 2.3468436e-06 1.1222098e-06 -1.9019672e-06 -0.0065371873 0 6297800 -0.0065371893 -0.0065371893 5.1195416e-07 2.3050184e-06 1.1020958e-06 -1.8712517e-06 -0.0065371893 0 6297900 -0.0065371912 -0.0065371912 5.0182933e-07 2.2643728e-06 1.0825465e-06 -1.8414313e-06 -0.0065371912 0 6298000 -0.0065371931 -0.0065371931 4.9197955e-07 2.2248675e-06 1.0635434e-06 -1.8124722e-06 -0.0065371931 0 6298100 -0.006537195 -0.006537195 4.8239699e-07 2.1864646e-06 1.0450686e-06 -1.7843423e-06 -0.006537195 0 6298200 -0.0065371969 -0.0065371969 4.7307398e-07 2.1491278e-06 1.0271048e-06 -1.7570107e-06 -0.0065371969 0 6298300 -0.0065371988 -0.0065371988 4.640031e-07 2.112822e-06 1.0096355e-06 -1.7304482e-06 -0.0065371988 0 6298400 -0.0065372006 -0.0065372006 4.5517706e-07 2.0775132e-06 9.9264446e-07 -1.7046265e-06 -0.0065372006 0 6298500 -0.0065372024 -0.0065372024 4.4658878e-07 2.0431687e-06 9.7611623e-07 -1.6795186e-06 -0.0065372024 0 6298600 -0.0065372042 -0.0065372042 4.382314e-07 2.0097572e-06 9.6003588e-07 -1.6550989e-06 -0.0065372042 0 6298700 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-7.9967994e-07 -0.0065373081 0 6306100 -0.0065373093 -0.0065373093 1.6029255e-07 8.653558e-07 4.0981773e-07 -7.9429588e-07 -0.0065373093 0 6306200 -0.0065373104 -0.0065373104 1.5886045e-07 8.5885864e-07 4.0671009e-07 -7.8898737e-07 -0.0065373104 0 6306300 -0.0065373115 -0.0065373115 1.5745448e-07 8.5246418e-07 4.0365202e-07 -7.8375274e-07 -0.0065373115 0 6306400 -0.0065373126 -0.0065373126 1.56074e-07 8.4616999e-07 4.0064234e-07 -7.7859032e-07 -0.0065373126 0 6306500 -0.0065373137 -0.0065373137 1.5471837e-07 8.3997374e-07 3.9767992e-07 -7.7349856e-07 -0.0065373137 0 6306600 -0.0065373148 -0.0065373148 1.5338696e-07 8.3387312e-07 3.9476364e-07 -7.6847588e-07 -0.0065373148 0 6306700 -0.0065373159 -0.0065373159 1.5207921e-07 8.2786597e-07 3.9189246e-07 -7.6352081e-07 -0.0065373159 0 6306800 -0.0065373169 -0.0065373169 1.5079451e-07 8.2195009e-07 3.8906532e-07 -7.5863188e-07 -0.0065373169 0 6306900 -0.006537318 -0.006537318 1.4953231e-07 8.1612342e-07 3.8628121e-07 -7.538077e-07 -0.006537318 0 6307000 -0.0065373191 -0.0065373191 1.4829207e-07 8.1038393e-07 3.8353915e-07 -7.4904687e-07 -0.0065373191 0 6307100 -0.0065373201 -0.0065373201 1.4707326e-07 8.0472963e-07 3.8083819e-07 -7.4434805e-07 -0.0065373201 0 6307156 -0.0065373207 -0.0065373207 1.4639989e-07 8.0159972e-07 3.7934325e-07 -7.4174331e-07 -0.0065373207 0 Loop time of 44.2336 on 1 procs for 10000 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653717616425 -0.00653732072449 -0.00653732073509 Force two-norm initial, final = 7.22653e-06 3.25483e-06 Force max component initial, final = 5.45033e-06 6.5758e-07 Final line search alpha, max atom move = 1 6.5758e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.817 | 39.817 | 39.817 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0802 | 1.0802 | 1.0802 | 0.0 | 2.44 Output | 0.003382 | 0.003382 | 0.003382 | 0.0 | 0.01 Modify | 0.01082 | 0.01082 | 0.01082 | 0.0 | 0.02 Other | | 3.322 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6307156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6307156 -0.0065376395 -0.0065376395 -0.00046596716 0.00027282496 -0.00011721742 -0.001553509 -0.0065376395 0 6307200 -0.00653764 -0.00653764 -1.0566803e-06 3.0667658e-05 2.5348177e-06 -3.6372517e-05 -0.00653764 0 6307300 -0.006537641 -0.006537641 -1.1914143e-07 -1.8471621e-08 -7.4837972e-08 -2.6411471e-07 -0.006537641 0 6307400 -0.006537642 -0.006537642 -1.126058e-07 -4.5236446e-08 -3.4519561e-08 -2.5806138e-07 -0.006537642 0 6307500 -0.006537643 -0.006537643 -1.0633009e-07 -2.7695009e-08 -2.5572948e-08 -2.657223e-07 -0.006537643 0 6307600 -0.0065376439 -0.0065376439 -1.0027958e-07 -1.0691438e-08 -1.705256e-08 -2.7309473e-07 -0.0065376439 0 6307700 -0.0065376449 -0.0065376449 -9.4445904e-08 5.6893509e-09 -8.8442257e-09 -2.8018284e-07 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-0.0065376622 -0.0065376622 -1.5771756e-08 2.2325766e-07 1.0032179e-07 -3.7089471e-07 -0.0065376622 0 6309700 -0.0065376631 -0.0065376631 -1.2940626e-08 2.3085236e-07 1.0414339e-07 -3.7381762e-07 -0.0065376631 0 6309800 -0.0065376639 -0.0065376639 -1.0209663e-08 2.3814953e-07 1.0781669e-07 -3.7659521e-07 -0.0065376639 0 6309900 -0.0065376648 -0.0065376648 -7.5753358e-09 2.4515945e-07 1.1134683e-07 -3.7923229e-07 -0.0065376648 0 6310000 -0.0065376657 -0.0065376657 -5.034277e-09 2.5189199e-07 1.1473873e-07 -3.8173355e-07 -0.0065376657 0 6310100 -0.0065376665 -0.0065376665 -2.5832126e-09 2.5835672e-07 1.1799719e-07 -3.8410355e-07 -0.0065376665 0 6310200 -0.0065376674 -0.0065376674 -2.1899533e-10 2.645629e-07 1.211268e-07 -3.8634669e-07 -0.0065376674 0 6310300 -0.0065376682 -0.0065376682 2.0613951e-09 2.705194e-07 1.2413202e-07 -3.8846724e-07 -0.0065376682 0 6310400 -0.006537669 -0.006537669 4.2608757e-09 2.7623486e-07 1.2701712e-07 -3.9046935e-07 -0.006537669 0 6310500 -0.0065376699 -0.0065376699 6.3822557e-09 2.8171756e-07 1.2978627e-07 -3.9235705e-07 -0.0065376699 0 6310600 -0.0065376707 -0.0065376707 8.4282445e-09 2.8697553e-07 1.3244345e-07 -3.9413424e-07 -0.0065376707 0 6310700 -0.0065376715 -0.0065376715 1.0401451e-08 2.9201652e-07 1.3499252e-07 -3.9580469e-07 -0.0065376715 0 6310800 -0.0065376723 -0.0065376723 1.2304381e-08 2.9684799e-07 1.3743721e-07 -3.9737206e-07 -0.0065376723 0 6310900 -0.0065376732 -0.0065376732 1.4139463e-08 3.0147717e-07 1.3978112e-07 -3.988399e-07 -0.0065376732 0 6311000 -0.006537674 -0.006537674 1.5909035e-08 3.0591103e-07 1.4202772e-07 -4.0021164e-07 -0.006537674 0 6311100 -0.0065376748 -0.0065376748 1.7615342e-08 3.1015629e-07 1.4418037e-07 -4.0149063e-07 -0.0065376748 0 6311200 -0.0065376756 -0.0065376756 1.9260561e-08 3.1421946e-07 1.4624228e-07 -4.0268006e-07 -0.0065376756 0 6311300 -0.0065376764 -0.0065376764 2.0846777e-08 3.1810679e-07 1.482166e-07 -4.0378306e-07 -0.0065376764 0 6311400 -0.0065376772 -0.0065376772 2.2376014e-08 3.2182437e-07 1.5010634e-07 -4.0480267e-07 -0.0065376772 0 6311500 -0.006537678 -0.006537678 2.3850217e-08 3.2537803e-07 1.5191441e-07 -4.0574179e-07 -0.006537678 0 6311600 -0.0065376788 -0.0065376788 2.5271258e-08 3.2877344e-07 1.5364362e-07 -4.0660328e-07 -0.0065376788 0 6311700 -0.0065376796 -0.0065376796 2.6640955e-08 3.3201604e-07 1.5529669e-07 -4.0738986e-07 -0.0065376796 0 6311800 -0.0065376804 -0.0065376804 2.7961046e-08 3.3511109e-07 1.5687624e-07 -4.0810419e-07 -0.0065376804 0 6311900 -0.0065376812 -0.0065376812 2.9233214e-08 3.3806369e-07 1.583848e-07 -4.0874884e-07 -0.0065376812 0 6312000 -0.006537682 -0.006537682 3.0459095e-08 3.4087875e-07 1.5982482e-07 -4.0932628e-07 -0.006537682 0 6312100 -0.0065376827 -0.0065376827 3.1640248e-08 3.4356102e-07 1.6119865e-07 -4.0983893e-07 -0.0065376827 0 6312200 -0.0065376835 -0.0065376835 3.277818e-08 3.4611509e-07 1.6250858e-07 -4.1028912e-07 -0.0065376835 0 6312300 -0.0065376843 -0.0065376843 3.387437e-08 3.4854538e-07 1.6375681e-07 -4.1067907e-07 -0.0065376843 0 6312400 -0.0065376851 -0.0065376851 3.4930203e-08 3.5085615e-07 1.6494545e-07 -4.1101099e-07 -0.0065376851 0 6312500 -0.0065376858 -0.0065376858 3.5947061e-08 3.5305155e-07 1.6607658e-07 -4.1128695e-07 -0.0065376858 0 6312600 -0.0065376866 -0.0065376866 3.6926235e-08 3.5513556e-07 1.6715217e-07 -4.1150903e-07 -0.0065376866 0 6312700 -0.0065376873 -0.0065376873 3.7869015e-08 3.5711206e-07 1.6817415e-07 -4.1167916e-07 -0.0065376873 0 6312800 -0.0065376881 -0.0065376881 3.87766e-08 3.5898472e-07 1.6914433e-07 -4.1179925e-07 -0.0065376881 0 6312900 -0.0065376889 -0.0065376889 3.965018e-08 3.6075717e-07 1.7006454e-07 -4.1187118e-07 -0.0065376889 0 6313000 -0.0065376896 -0.0065376896 4.0490899e-08 3.6243288e-07 1.7093649e-07 -4.1189667e-07 -0.0065376896 0 6313100 -0.0065376904 -0.0065376904 4.129985e-08 3.6401518e-07 1.7176184e-07 -4.1187747e-07 -0.0065376904 0 6313200 -0.0065376911 -0.0065376911 4.2078093e-08 3.6550734e-07 1.7254221e-07 -4.1181527e-07 -0.0065376911 0 6313300 -0.0065376918 -0.0065376918 4.2826671e-08 3.6691248e-07 1.7327916e-07 -4.1171163e-07 -0.0065376918 0 6313400 -0.0065376926 -0.0065376926 4.354656e-08 3.6823362e-07 1.7397419e-07 -4.1156813e-07 -0.0065376926 0 6313500 -0.0065376933 -0.0065376933 4.4238707e-08 3.6947367e-07 1.7462873e-07 -4.1138628e-07 -0.0065376933 0 6313600 -0.0065376941 -0.0065376941 4.4904053e-08 3.7063548e-07 1.7524421e-07 -4.1116753e-07 -0.0065376941 0 6313700 -0.0065376948 -0.0065376948 4.5543484e-08 3.7172176e-07 1.7582197e-07 -4.1091328e-07 -0.0065376948 0 6313800 -0.0065376955 -0.0065376955 4.6157866e-08 3.7273514e-07 1.7636334e-07 -4.1062488e-07 -0.0065376955 0 6313900 -0.0065376963 -0.0065376963 4.6748028e-08 3.7367818e-07 1.7686955e-07 -4.1030365e-07 -0.0065376963 0 6314000 -0.006537697 -0.006537697 4.731477e-08 3.7455332e-07 1.7734185e-07 -4.0995086e-07 -0.006537697 0 6314100 -0.0065376977 -0.0065376977 4.7858864e-08 3.7536294e-07 1.777814e-07 -4.0956775e-07 -0.0065376977 0 6314200 -0.0065376984 -0.0065376984 4.8381079e-08 3.7610933e-07 1.7818937e-07 -4.0915547e-07 -0.0065376984 0 6314300 -0.0065376991 -0.0065376991 4.8882131e-08 3.7679474e-07 1.7856683e-07 -4.0871518e-07 -0.0065376991 0 6314400 -0.0065376998 -0.0065376998 4.9362719e-08 3.7742128e-07 1.7891487e-07 -4.08248e-07 -0.0065376998 0 6314500 -0.0065377006 -0.0065377006 4.9823515e-08 3.7799102e-07 1.7923451e-07 -4.0775499e-07 -0.0065377006 0 6314600 -0.0065377013 -0.0065377013 5.0265184e-08 3.78506e-07 1.7952674e-07 -4.0723718e-07 -0.0065377013 0 6314700 -0.006537702 -0.006537702 5.0688348e-08 3.7896809e-07 1.7979251e-07 -4.0669556e-07 -0.006537702 0 6314800 -0.0065377027 -0.0065377027 5.1093626e-08 3.7937921e-07 1.8003277e-07 -4.061311e-07 -0.0065377027 0 6314900 -0.0065377034 -0.0065377034 5.1481603e-08 3.7974114e-07 1.8024842e-07 -4.0554475e-07 -0.0065377034 0 6315000 -0.0065377041 -0.0065377041 5.1852859e-08 3.8005564e-07 1.804403e-07 -4.0493737e-07 -0.0065377041 0 6315100 -0.0065377048 -0.0065377048 5.2207933e-08 3.8032439e-07 1.8060927e-07 -4.0430986e-07 -0.0065377048 0 6315200 -0.0065377055 -0.0065377055 5.2547367e-08 3.8054901e-07 1.8075614e-07 -4.0366305e-07 -0.0065377055 0 6315300 -0.0065377061 -0.0065377061 5.2871662e-08 3.8073108e-07 1.8088166e-07 -4.0299776e-07 -0.0065377061 0 6315400 -0.0065377068 -0.0065377068 5.3181339e-08 3.8087213e-07 1.8098664e-07 -4.0231476e-07 -0.0065377068 0 6315500 -0.0065377075 -0.0065377075 5.3476867e-08 3.8097363e-07 1.8107178e-07 -4.016148e-07 -0.0065377075 0 6315600 -0.0065377082 -0.0065377082 5.3758706e-08 3.8103697e-07 1.8113778e-07 -4.0089863e-07 -0.0065377082 0 6315700 -0.0065377089 -0.0065377089 5.4027312e-08 3.8106356e-07 1.8118533e-07 -4.0016696e-07 -0.0065377089 0 6315800 -0.0065377096 -0.0065377096 5.4283129e-08 3.8105472e-07 1.812151e-07 -3.9942043e-07 -0.0065377096 0 6315900 -0.0065377102 -0.0065377102 5.452657e-08 3.8101173e-07 1.8122772e-07 -3.9865974e-07 -0.0065377102 0 6316000 -0.0065377109 -0.0065377109 5.4758036e-08 3.8093582e-07 1.812238e-07 -3.9788552e-07 -0.0065377109 0 6316100 -0.0065377116 -0.0065377116 5.4977927e-08 3.808282e-07 1.8120395e-07 -3.9709837e-07 -0.0065377116 0 6316200 -0.0065377122 -0.0065377122 5.5186624e-08 3.8069002e-07 1.8116874e-07 -3.9629889e-07 -0.0065377122 0 6316300 -0.0065377129 -0.0065377129 5.5384491e-08 3.8052241e-07 1.8111872e-07 -3.9548765e-07 -0.0065377129 0 6316400 -0.0065377136 -0.0065377136 5.557189e-08 3.8032644e-07 1.8105443e-07 -3.9466521e-07 -0.0065377136 0 6316500 -0.0065377142 -0.0065377142 5.5749164e-08 3.8010317e-07 1.8097641e-07 -3.9383209e-07 -0.0065377142 0 6316600 -0.0065377149 -0.0065377149 5.5916637e-08 3.798536e-07 1.8088512e-07 -3.9298881e-07 -0.0065377149 0 6316700 -0.0065377155 -0.0065377155 5.6074642e-08 3.7957871e-07 1.8078109e-07 -3.9213587e-07 -0.0065377155 0 6316800 -0.0065377162 -0.0065377162 5.6223484e-08 3.7927944e-07 1.8066477e-07 -3.9127375e-07 -0.0065377162 0 6316900 -0.0065377168 -0.0065377168 5.6363468e-08 3.7895671e-07 1.8053662e-07 -3.9040293e-07 -0.0065377168 0 6317000 -0.0065377175 -0.0065377175 5.6494883e-08 3.786114e-07 1.8039706e-07 -3.8952381e-07 -0.0065377175 0 6317100 -0.0065377181 -0.0065377181 5.6618013e-08 3.7824437e-07 1.8024654e-07 -3.8863687e-07 -0.0065377181 0 6317156 -0.0065377185 -0.0065377185 5.6683454e-08 3.7802966e-07 1.8015762e-07 -3.8813692e-07 -0.0065377185 0 Loop time of 43.6209 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653763947197 -0.00653771849779 -0.00653771850423 Force two-norm initial, final = 5.24562e-06 2.53826e-06 Force max component initial, final = 4.11345e-06 4.92192e-07 Final line search alpha, max atom move = 1 4.92192e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9006 | 0.9006 | 0.9006 | 0.0 | 2.06 Output | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 0.01 Modify | 0.010808 | 0.010808 | 0.010808 | 0.0 | 0.02 Other | | 3.023 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6317156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6317156 -0.0065388444 -0.0065388444 -0.001656502 0.0005137924 -0.00045495376 -0.0050283446 -0.0065388444 0 6317200 -0.0065388459 -0.0065388459 -4.048347e-06 8.4523674e-05 1.5746865e-05 -0.00011241558 -0.0065388459 0 6317300 -0.006538847 -0.006538847 -7.7215669e-07 -1.8859955e-06 -1.130494e-06 7.0001936e-07 -0.006538847 0 6317400 -0.0065388479 -0.0065388479 -7.4793778e-07 -1.9404426e-06 -1.0258036e-06 7.2243285e-07 -0.0065388479 0 6317500 -0.0065388489 -0.0065388489 -7.2463678e-07 -1.880563e-06 -9.9379125e-07 7.0044391e-07 -0.0065388489 0 6317600 -0.0065388498 -0.0065388498 -7.0213584e-07 -1.8222303e-06 -9.6300299e-07 6.7882579e-07 -0.0065388498 0 6317700 -0.0065388507 -0.0065388507 -6.8040358e-07 -1.7656554e-06 -9.3315561e-07 6.5760027e-07 -0.0065388507 0 6317800 -0.0065388516 -0.0065388516 -6.5940997e-07 -1.7107839e-06 -9.042181e-07 6.3677213e-07 -0.0065388516 0 6317900 -0.0065388524 -0.0065388524 -6.3912637e-07 -1.6575627e-06 -8.7616124e-07 6.1634487e-07 -0.0065388524 0 6318000 -0.0065388532 -0.0065388532 -6.1952537e-07 -1.6059402e-06 -8.4895675e-07 5.9632087e-07 -0.0065388532 0 6318100 -0.006538854 -0.006538854 -6.0058078e-07 -1.5558665e-06 -8.225773e-07 5.7670146e-07 -0.006538854 0 6318200 -0.0065388548 -0.0065388548 -5.8226762e-07 -1.5072933e-06 -7.9699654e-07 5.5748699e-07 -0.0065388548 0 6318300 -0.0065388556 -0.0065388556 -5.6456191e-07 -1.4601738e-06 -7.7218893e-07 5.38677e-07 -0.0065388556 0 6318400 -0.0065388563 -0.0065388563 -5.474408e-07 -1.4144628e-06 -7.4812984e-07 5.202702e-07 -0.0065388563 0 6318500 -0.0065388571 -0.0065388571 -5.3088235e-07 -1.3701163e-06 -7.2479541e-07 5.0226466e-07 -0.0065388571 0 6318600 -0.0065388578 -0.0065388578 -5.1486563e-07 -1.327092e-06 -7.0216265e-07 4.8465779e-07 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-1.2985365e-08 -1.0172027e-07 -0.0065388956 0 6326800 -0.006538896 -0.006538896 -4.148655e-08 -1.0122654e-08 -1.0763844e-08 -1.0357315e-07 -0.006538896 0 6326900 -0.0065388963 -0.0065388963 -3.99974e-08 -6.0204793e-09 -8.5997881e-09 -1.0537193e-07 -0.0065388963 0 6327000 -0.0065388967 -0.0065388967 -3.8544938e-08 -2.0251239e-09 -6.4916236e-09 -1.0711807e-07 -0.0065388967 0 6327100 -0.006538897 -0.006538897 -3.7128166e-08 1.8663155e-09 -4.4378112e-09 -1.08813e-07 -0.006538897 0 6327156 -0.0065388973 -0.0065388973 -3.6350003e-08 4.0011902e-09 -3.3108752e-09 -1.0974032e-07 -0.0065388973 0 Loop time of 43.8206 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653884443871 -0.00653889724804 -0.00653889725165 Force two-norm initial, final = 1.3822e-05 1.90147e-06 Force max component initial, final = 1.33139e-05 3.7484e-07 Final line search alpha, max atom move = 1 3.7484e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0974 | 1.0974 | 1.0974 | 0.0 | 2.50 Output | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.05 Modify | 0.07205 | 0.07205 | 0.07205 | 0.0 | 0.16 Other | | 3.257 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6327156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6327156 -0.0065402166 -0.0065402166 -0.0019346486 0.0015953314 -0.00046411646 -0.0069351607 -0.0065402166 0 6327200 -0.0065402195 -0.0065402195 -5.2398815e-06 0.00015027903 5.0986061e-07 -0.00016650853 -0.0065402195 0 6327300 -0.0065402212 -0.0065402212 -1.3459621e-06 -3.0717219e-06 -2.0769081e-06 1.1107438e-06 -0.0065402212 0 6327400 -0.0065402228 -0.0065402228 -1.3059088e-06 -3.2233757e-06 -1.8522659e-06 1.1579151e-06 -0.0065402228 0 6327500 -0.0065402244 -0.0065402244 -1.2673516e-06 -3.137712e-06 -1.8018127e-06 1.1374699e-06 -0.0065402244 0 6327600 -0.0065402258 -0.0065402258 -1.2301441e-06 -3.0539237e-06 -1.7533741e-06 1.1168656e-06 -0.0065402258 0 6327700 -0.0065402273 -0.0065402273 -1.1942308e-06 -2.9725207e-06 -1.7063454e-06 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-0.0065403871 0 6336800 -0.0065403873 -0.0065403873 -1.363334e-07 -3.2336293e-07 -1.8713823e-07 1.0150096e-07 -0.0065403873 0 6336900 -0.0065403875 -0.0065403875 -1.3356812e-07 -3.1583463e-07 -1.8284644e-07 9.797671e-08 -0.0065403875 0 6337000 -0.0065403877 -0.0065403877 -1.3086625e-07 -3.0847888e-07 -1.7865271e-07 9.4532839e-08 -0.0065403877 0 6337100 -0.0065403879 -0.0065403879 -1.2822608e-07 -3.0129113e-07 -1.7455446e-07 9.1167346e-08 -0.0065403879 0 6337156 -0.0065403881 -0.0065403881 -1.2677391e-07 -2.9733774e-07 -1.723002e-07 8.9316201e-08 -0.0065403881 0 Loop time of 43.8492 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654021659344 -0.00654038806641 -0.00654038806861 Force two-norm initial, final = 1.93448e-05 1.4834e-06 Force max component initial, final = 1.83606e-05 2.80762e-07 Final line search alpha, max atom move = 1 2.80762e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.345 | 39.345 | 39.345 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88895 | 0.88895 | 0.88895 | 0.0 | 2.03 Output | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.05 Modify | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.23 Other | | 3.49 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6337156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6337156 -0.0065421065 -0.0065421065 -0.0025072787 0.0020619621 -0.00034921721 -0.0092345811 -0.0065421065 0 6337200 -0.0065421117 -0.0065421117 -6.9534694e-06 0.00019075346 1.425653e-05 -0.00022587039 -0.0065421117 0 6337300 -0.0065421147 -0.0065421147 -1.9182326e-06 -3.9572265e-06 -2.9490348e-06 1.1515636e-06 -0.0065421147 0 6337400 -0.0065421175 -0.0065421175 -1.8625673e-06 -4.1435895e-06 -2.6827855e-06 1.2386731e-06 -0.0065421175 0 6337500 -0.0065421201 -0.0065421201 -1.8090219e-06 -4.0422707e-06 -2.6154542e-06 1.2306591e-06 -0.0065421201 0 6337600 -0.0065421227 -0.0065421227 -1.7573769e-06 -3.9430274e-06 -2.5506382e-06 1.2215348e-06 -0.0065421227 0 6337700 -0.0065421251 -0.0065421251 -1.707552e-06 -3.846475e-06 -2.4876247e-06 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-0.0065421888 0 6346800 -0.006542189 -0.006542189 -2.2922028e-07 -5.6098433e-07 -3.6287193e-07 2.3619541e-07 -0.006542189 0 6346900 -0.0065421892 -0.0065421892 -2.2536087e-07 -5.513059e-07 -3.5664015e-07 2.3186345e-07 -0.0065421892 0 6347000 -0.0065421894 -0.0065421894 -2.2158542e-07 -5.4183462e-07 -3.5054148e-07 2.2761985e-07 -0.0065421894 0 6347100 -0.0065421896 -0.0065421896 -2.1789173e-07 -5.3256526e-07 -3.4457257e-07 2.2346265e-07 -0.0065421896 0 6347156 -0.0065421898 -0.0065421898 -2.1585818e-07 -5.2746073e-07 -3.4128545e-07 2.2117163e-07 -0.0065421898 0 Loop time of 43.55 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654210652299 -0.00654218975182 -0.00654218975378 Force two-norm initial, final = 2.56728e-05 1.39996e-06 Force max component initial, final = 2.44442e-05 2.23077e-07 Final line search alpha, max atom move = 1 2.23077e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87348 | 0.87348 | 0.87348 | 0.0 | 2.01 Output | 0.003485 | 0.003485 | 0.003485 | 0.0 | 0.01 Modify | 0.063841 | 0.063841 | 0.063841 | 0.0 | 0.15 Other | | 3.145 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6347156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6347156 -0.0065446997 -0.0065446997 -0.0036512105 0.0016712626 -0.0010602738 -0.01156462 -0.0065446997 0 6347200 -0.0065447076 -0.0065447076 -9.6276196e-06 0.00022168533 1.9077987e-05 -0.00026964617 -0.0065447076 0 6347300 -0.0065447124 -0.0065447124 -2.4991366e-06 -4.4636611e-06 -3.9099329e-06 8.7618412e-07 -0.0065447124 0 6347400 -0.006544717 -0.006544717 -2.4274975e-06 -4.6902649e-06 -3.5990665e-06 1.0068389e-06 -0.006544717 0 6347500 -0.0065447214 -0.0065447214 -2.3586228e-06 -4.5822874e-06 -3.5141381e-06 1.0205571e-06 -0.0065447214 0 6347600 -0.0065447256 -0.0065447256 -2.2922293e-06 -4.476344e-06 -3.432207e-06 1.0318631e-06 -0.0065447256 0 6347700 -0.0065447296 -0.0065447296 -2.2282098e-06 -4.3731584e-06 -3.352456e-06 1.0409849e-06 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-0.0065448369 -0.0065448369 -3.3317728e-07 -7.4926533e-07 -5.7333724e-07 3.2307072e-07 -0.0065448369 0 6356900 -0.0065448372 -0.0065448372 -3.2811066e-07 -7.379512e-07 -5.64697e-07 3.1831621e-07 -0.0065448372 0 6357000 -0.0065448375 -0.0065448375 -3.2315092e-07 -7.2686992e-07 -5.5623437e-07 3.1365154e-07 -0.0065448375 0 6357100 -0.0065448378 -0.0065448378 -3.1829527e-07 -7.1601576e-07 -5.47945e-07 3.0907494e-07 -0.0065448378 0 6357156 -0.006544838 -0.006544838 -3.1562058e-07 -7.1003456e-07 -5.4337705e-07 3.0654986e-07 -0.006544838 0 Loop time of 43.6232 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654469970649 -0.00654483798746 -0.0065448379905 Force two-norm initial, final = 3.18523e-05 1.74334e-06 Force max component initial, final = 3.06055e-05 3.94276e-07 Final line search alpha, max atom move = 1 3.94276e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90511 | 0.90511 | 0.90511 | 0.0 | 2.07 Output | 0.0033412 | 0.0033412 | 0.0033412 | 0.0 | 0.01 Modify | 0.051566 | 0.051566 | 0.051566 | 0.0 | 0.12 Other | | 2.958 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6357156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6357156 -0.0065476201 -0.0065476201 -0.004007514 0.0021826982 -0.0010374043 -0.013167836 -0.0065476201 0 6357200 -0.0065476307 -0.0065476307 -1.0688288e-05 0.00026293178 1.9932816e-05 -0.00031492946 -0.0065476307 0 6357300 -0.0065476374 -0.0065476374 -2.9031989e-06 -4.2525514e-06 -4.784135e-06 3.2708984e-07 -0.0065476374 0 6357400 -0.0065476439 -0.0065476439 -2.8211834e-06 -4.5556134e-06 -4.4139543e-06 5.0601752e-07 -0.0065476439 0 6357500 -0.0065476501 -0.0065476501 -2.7423595e-06 -4.4557216e-06 -4.3151856e-06 5.4382872e-07 -0.0065476501 0 6357600 -0.006547656 -0.006547656 -2.6663949e-06 -4.3574235e-06 -4.2198169e-06 5.7805568e-07 -0.006547656 0 6357700 -0.0065476617 -0.0065476617 -2.5931648e-06 -4.2616149e-06 -4.1268778e-06 6.0899812e-07 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-0.0065477726 0 6361400 -0.0065477742 -0.0065477742 -1.0697722e-06 -1.9832306e-06 -1.919177e-06 6.9309092e-07 -0.0065477742 0 6361500 -0.0065477758 -0.0065477758 -1.0479676e-06 -1.9459083e-06 -1.8830472e-06 6.8505258e-07 -0.0065477758 0 6361600 -0.0065477773 -0.0065477773 -1.0267624e-06 -1.9094666e-06 -1.8477707e-06 6.7694991e-07 -0.0065477773 0 6361700 -0.0065477788 -0.0065477788 -1.0061366e-06 -1.8738826e-06 -1.8133253e-06 6.6879814e-07 -0.0065477788 0 6361800 -0.0065477803 -0.0065477803 -9.8607088e-07 -1.8391343e-06 -1.7796897e-06 6.6061133e-07 -0.0065477803 0 6361900 -0.0065477817 -0.0065477817 -9.6654685e-07 -1.8052001e-06 -1.7468429e-06 6.5240243e-07 -0.0065477817 0 6362000 -0.0065477831 -0.0065477831 -9.4754673e-07 -1.7720591e-06 -1.7147645e-06 6.4418344e-07 -0.0065477831 0 6362100 -0.0065477845 -0.0065477845 -9.2905346e-07 -1.7396909e-06 -1.6834348e-06 6.3596538e-07 -0.0065477845 0 6362200 -0.0065477858 -0.0065477858 -9.1105061e-07 -1.7080757e-06 -1.6528345e-06 6.2775835e-07 -0.0065477858 0 6362300 -0.0065477871 -0.0065477871 -8.9352241e-07 -1.6771941e-06 -1.6229448e-06 6.1957167e-07 -0.0065477871 0 6362400 -0.0065477884 -0.0065477884 -8.7645364e-07 -1.6470273e-06 -1.5937475e-06 6.1141385e-07 -0.0065477884 0 6362500 -0.0065477896 -0.0065477896 -8.5982969e-07 -1.6175569e-06 -1.5652249e-06 6.0329273e-07 -0.0065477896 0 6362600 -0.0065477908 -0.0065477908 -8.4363648e-07 -1.5887653e-06 -1.5373595e-06 5.9521539e-07 -0.0065477908 0 6362700 -0.006547792 -0.006547792 -8.2786045e-07 -1.560635e-06 -1.5101347e-06 5.8718835e-07 -0.006547792 0 6362800 -0.0065477931 -0.0065477931 -8.1248855e-07 -1.5331492e-06 -1.483534e-06 5.792175e-07 -0.0065477931 0 6362900 -0.0065477942 -0.0065477942 -7.9750819e-07 -1.5062913e-06 -1.4575414e-06 5.713082e-07 -0.0065477942 0 6363000 -0.0065477953 -0.0065477953 -7.8290725e-07 -1.4800455e-06 -1.4321415e-06 5.634653e-07 -0.0065477953 0 6363100 -0.0065477964 -0.0065477964 -7.6867405e-07 -1.4543961e-06 -1.4073192e-06 5.5569315e-07 -0.0065477964 0 6363200 -0.0065477975 -0.0065477975 -7.5479734e-07 -1.429328e-06 -1.3830597e-06 5.4799565e-07 -0.0065477975 0 6363300 -0.0065477985 -0.0065477985 -7.4126625e-07 -1.4048264e-06 -1.3593487e-06 5.4037634e-07 -0.0065477985 0 6363400 -0.0065477995 -0.0065477995 -7.2807032e-07 -1.3808769e-06 -1.3361723e-06 5.3283828e-07 -0.0065477995 0 6363500 -0.0065478005 -0.0065478005 -7.1519945e-07 -1.3574656e-06 -1.313517e-06 5.2538428e-07 -0.0065478005 0 6363600 -0.0065478015 -0.0065478015 -7.0264387e-07 -1.3345789e-06 -1.2913695e-06 5.1801672e-07 -0.0065478015 0 6363700 -0.0065478024 -0.0065478024 -6.9039421e-07 -1.3122034e-06 -1.269717e-06 5.1073773e-07 -0.0065478024 0 6363800 -0.0065478034 -0.0065478034 -6.7844137e-07 -1.2903263e-06 -1.2485469e-06 5.0354911e-07 -0.0065478034 0 6363900 -0.0065478043 -0.0065478043 -6.667766e-07 -1.268935e-06 -1.2278472e-06 4.9645243e-07 -0.0065478043 0 6364000 -0.0065478052 -0.0065478052 -6.5539144e-07 -1.2480173e-06 -1.207606e-06 4.8944897e-07 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-0.0065478126 0 6365000 -0.0065478133 -0.0065478133 -5.5524968e-07 -1.0624182e-06 -1.0280157e-06 4.246848e-07 -0.0065478133 0 6365100 -0.006547814 -0.006547814 -5.4645698e-07 -1.0459895e-06 -1.0121195e-06 4.1873806e-07 -0.006547814 0 6365200 -0.0065478148 -0.0065478148 -5.37862e-07 -1.0299107e-06 -9.9656174e-07 4.1288645e-07 -0.0065478148 0 6365300 -0.0065478155 -0.0065478155 -5.2945928e-07 -1.014173e-06 -9.8133417e-07 4.0712932e-07 -0.0065478155 0 6365400 -0.0065478162 -0.0065478162 -5.2124354e-07 -9.9876803e-07 -9.664286e-07 4.0146601e-07 -0.0065478162 0 6365500 -0.0065478169 -0.0065478169 -5.1320968e-07 -9.8368763e-07 -9.5183712e-07 3.9589572e-07 -0.0065478169 0 6365600 -0.0065478175 -0.0065478175 -5.0535272e-07 -9.6892378e-07 -9.37552e-07 3.9041761e-07 -0.0065478175 0 6365700 -0.0065478182 -0.0065478182 -4.9766788e-07 -9.5446877e-07 -9.2356572e-07 3.8503084e-07 -0.0065478182 0 6365800 -0.0065478189 -0.0065478189 -4.9015052e-07 -9.4031502e-07 -9.0987098e-07 3.7973443e-07 -0.0065478189 0 6365900 -0.0065478195 -0.0065478195 -4.8279613e-07 -9.2645517e-07 -8.9646063e-07 3.7452742e-07 -0.0065478195 0 6366000 -0.0065478201 -0.0065478201 -4.7560034e-07 -9.1288206e-07 -8.8332776e-07 3.694088e-07 -0.0065478201 0 6366100 -0.0065478208 -0.0065478208 -4.6855894e-07 -8.995887e-07 -8.704656e-07 3.6437748e-07 -0.0065478208 0 6366200 -0.0065478214 -0.0065478214 -4.6166783e-07 -8.8656831e-07 -8.5786757e-07 3.594324e-07 -0.0065478214 0 6366300 -0.006547822 -0.006547822 -4.5492304e-07 -8.7381428e-07 -8.4552727e-07 3.5457243e-07 -0.006547822 0 6366400 -0.0065478226 -0.0065478226 -4.4832072e-07 -8.6132015e-07 -8.3343846e-07 3.4979644e-07 -0.0065478226 0 6366500 -0.0065478232 -0.0065478232 -4.4185714e-07 -8.4907965e-07 -8.2159506e-07 3.4510328e-07 -0.0065478232 0 6366600 -0.0065478237 -0.0065478237 -4.3552869e-07 -8.3708666e-07 -8.0999117e-07 3.4049175e-07 -0.0065478237 0 6366700 -0.0065478243 -0.0065478243 -4.2933185e-07 -8.2533524e-07 -7.9862101e-07 3.3596069e-07 -0.0065478243 0 6366800 -0.0065478249 -0.0065478249 -4.2326323e-07 -8.1381959e-07 -7.8747898e-07 3.3150889e-07 -0.0065478249 0 6366900 -0.0065478254 -0.0065478254 -4.1731951e-07 -8.0253405e-07 -7.7655961e-07 3.2713514e-07 -0.0065478254 0 6367000 -0.006547826 -0.006547826 -4.114975e-07 -7.9147315e-07 -7.6585757e-07 3.2283823e-07 -0.006547826 0 6367100 -0.0065478265 -0.0065478265 -4.0579409e-07 -7.8063152e-07 -7.553677e-07 3.1861694e-07 -0.0065478265 0 6367156 -0.0065478268 -0.0065478268 -4.0265086e-07 -7.7465402e-07 -7.4958415e-07 3.162856e-07 -0.0065478268 0 Loop time of 43.5241 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654762009556 -0.00654782678936 -0.00654782679465 Force two-norm initial, final = 3.63989e-05 2.29943e-06 Force max component initial, final = 3.48381e-05 5.6687e-07 Final line search alpha, max atom move = 1 5.6687e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1079 | 1.1079 | 1.1079 | 0.0 | 2.55 Output | 0.0034504 | 0.0034504 | 0.0034504 | 0.0 | 0.01 Modify | 0.051477 | 0.051477 | 0.051477 | 0.0 | 0.12 Other | | 2.88 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6367156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6367156 -0.0065508939 -0.0065508939 -0.0043697512 0.0023470424 -0.0011208304 -0.014335466 -0.0065508939 0 6367200 -0.0065509068 -0.0065509068 -1.1548967e-05 0.00028925023 2.2416898e-05 -0.00034631403 -0.0065509068 0 6367300 -0.0065509154 -0.0065509154 -3.1547875e-06 -3.4979395e-06 -5.5939785e-06 -3.724444e-07 -0.0065509154 0 6367400 -0.0065509237 -0.0065509237 -3.0666609e-06 -3.8622364e-06 -5.1867807e-06 -1.5096542e-07 -0.0065509237 0 6367500 -0.0065509317 -0.0065509317 -2.9820023e-06 -3.7803401e-06 -5.0759783e-06 -8.9688588e-08 -0.0065509317 0 6367600 -0.0065509393 -0.0065509393 -2.9004381e-06 -3.6994789e-06 -4.9688547e-06 -3.2980617e-08 -0.0065509393 0 6367700 -0.0065509467 -0.0065509467 -2.8218319e-06 -3.6206594e-06 -4.8643516e-06 1.9515301e-08 -0.0065509467 0 6367800 -0.0065509538 -0.0065509538 -2.7460547e-06 -3.5438273e-06 -4.762398e-06 6.8061147e-08 -0.0065509538 0 6367900 -0.0065509606 -0.0065509606 -2.6729837e-06 -3.4689269e-06 -4.6629274e-06 1.1290338e-07 -0.0065509606 0 6368000 -0.0065509672 -0.0065509672 -2.6025022e-06 -3.3959048e-06 -4.5658755e-06 1.5427384e-07 -0.0065509672 0 6368100 -0.0065509735 -0.0065509735 -2.5344993e-06 -3.3247089e-06 -4.4711797e-06 1.9239062e-07 -0.0065509735 0 6368200 -0.0065509796 -0.0065509796 -2.4688697e-06 -3.2552889e-06 -4.378779e-06 2.2745888e-07 -0.0065509796 0 6368300 -0.0065509854 -0.0065509854 -2.405513e-06 -3.1875962e-06 -4.2886144e-06 2.5967158e-07 -0.0065509854 0 6368400 -0.0065509911 -0.0065509911 -2.3443339e-06 -3.1215836e-06 -4.2006283e-06 2.8921023e-07 -0.0065509911 0 6368500 -0.0065509966 -0.0065509966 -2.2852415e-06 -3.0572052e-06 -4.1147648e-06 3.1624553e-07 -0.0065509966 0 6368600 -0.0065510018 -0.0065510018 -2.2281495e-06 -2.9944169e-06 -4.0309695e-06 3.4093803e-07 -0.0065510018 0 6368700 -0.0065510069 -0.0065510069 -2.1729755e-06 -2.9331756e-06 -3.9491895e-06 3.6343866e-07 -0.0065510069 0 6368800 -0.0065510118 -0.0065510118 -2.1196411e-06 -2.8734395e-06 -3.8693733e-06 3.8388939e-07 -0.0065510118 0 6368900 -0.0065510166 -0.0065510166 -2.0680718e-06 -2.8151684e-06 -3.7914708e-06 4.0242367e-07 -0.0065510166 0 6369000 -0.0065510212 -0.0065510212 -2.0181964e-06 -2.7583228e-06 -3.7154333e-06 4.1916698e-07 -0.0065510212 0 6369100 -0.0065510256 -0.0065510256 -1.969947e-06 -2.7028649e-06 -3.6412133e-06 4.3423724e-07 -0.0065510256 0 6369200 -0.0065510299 -0.0065510299 -1.9232589e-06 -2.6487575e-06 -3.5687646e-06 4.4774531e-07 -0.0065510299 0 6369300 -0.0065510341 -0.0065510341 -1.8780706e-06 -2.5959648e-06 -3.4980423e-06 4.5979541e-07 -0.0065510341 0 6369400 -0.0065510381 -0.0065510381 -1.834323e-06 -2.544452e-06 -3.4290026e-06 4.7048539e-07 -0.0065510381 0 6369500 -0.006551042 -0.006551042 -1.7919602e-06 -2.4941851e-06 -3.3616028e-06 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-0.0065511743 -4.9553467e-07 -7.48515e-07 -1.0072803e-06 2.691913e-07 -0.0065511743 0 6376900 -0.0065511752 -0.0065511752 -4.8904548e-07 -7.3878866e-07 -9.9413218e-07 2.6578439e-07 -0.0065511752 0 6377000 -0.0065511761 -0.0065511761 -4.8268565e-07 -7.2925048e-07 -9.8123896e-07 2.6243249e-07 -0.0065511761 0 6377100 -0.0065511769 -0.0065511769 -4.7645191e-07 -7.1989608e-07 -9.6859474e-07 2.5913508e-07 -0.0065511769 0 6377156 -0.0065511774 -0.0065511774 -4.7301491e-07 -7.147363e-07 -9.6162058e-07 2.5731213e-07 -0.0065511774 0 Loop time of 43.5636 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655089393636 -0.00655117738571 -0.00655117739422 Force two-norm initial, final = 3.968e-05 2.91677e-06 Force max component initial, final = 3.79148e-05 7.24133e-07 Final line search alpha, max atom move = 1 7.24133e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.978 | 38.978 | 38.978 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97375 | 0.97375 | 0.97375 | 0.0 | 2.24 Output | 0.04435 | 0.04435 | 0.04435 | 0.0 | 0.10 Modify | 0.080106 | 0.080106 | 0.080106 | 0.0 | 0.18 Other | | 3.488 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6377156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6377156 -0.0065542944 -0.0065542944 -0.0043743652 0.0027597697 -0.0011395148 -0.01474335 -0.0065542944 0 6377200 -0.0065543085 -0.0065543085 -1.1490935e-05 0.00031739144 1.2112929e-05 -0.00036397718 -0.0065543085 0 6377300 -0.0065543185 -0.0065543185 -3.1674989e-06 -2.1678435e-06 -6.266333e-06 -1.06832e-06 -0.0065543185 0 6377400 -0.0065543281 -0.0065543281 -3.0801112e-06 -2.6200592e-06 -5.803889e-06 -8.1638551e-07 -0.0065543281 0 6377500 -0.0065543373 -0.0065543373 -2.9962065e-06 -2.5652206e-06 -5.6846283e-06 -7.3877061e-07 -0.0065543373 0 6377600 -0.0065543462 -0.0065543462 -2.9153892e-06 -2.5106532e-06 -5.5692906e-06 -6.6622369e-07 -0.0065543462 0 6377700 -0.0065543548 -0.0065543548 -2.8375225e-06 -2.4575294e-06 -5.4566796e-06 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-0.0065546391 0 6386800 -0.0065546404 -0.0065546404 -5.361022e-07 -5.4210417e-07 -1.2081522e-06 1.4194975e-07 -0.0065546404 0 6386900 -0.0065546416 -0.0065546416 -5.2956737e-07 -5.3550911e-07 -1.1931701e-06 1.3997708e-07 -0.0065546416 0 6387000 -0.0065546429 -0.0065546429 -5.231592e-07 -5.2903799e-07 -1.1784719e-06 1.3803234e-07 -0.0065546429 0 6387100 -0.0065546441 -0.0065546441 -5.1687451e-07 -5.2268797e-07 -1.1640513e-06 1.3611573e-07 -0.0065546441 0 6387156 -0.0065546448 -0.0065546448 -5.1340787e-07 -5.1918381e-07 -1.1560946e-06 1.3505477e-07 -0.0065546448 0 Loop time of 43.7129 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655429441158 -0.00655464477921 -0.00655464479133 Force two-norm initial, final = 4.10459e-05 3.48123e-06 Force max component initial, final = 3.89795e-05 8.52389e-07 Final line search alpha, max atom move = 1 8.52389e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.631 | 39.631 | 39.631 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83176 | 0.83176 | 0.83176 | 0.0 | 1.90 Output | 0.040125 | 0.040125 | 0.040125 | 0.0 | 0.09 Modify | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.12 Other | | 3.159 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6387156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6387156 -0.0065578391 -0.0065578391 -0.0044301858 0.002193658 -0.0010842453 -0.01439997 -0.0065578391 0 6387200 -0.0065578528 -0.0065578528 -1.1233807e-05 0.00029223547 2.7825087e-05 -0.00035376197 -0.0065578528 0 6387300 -0.0065578632 -0.0065578632 -2.9463313e-06 -6.7795884e-07 -6.5914071e-06 -1.5696279e-06 -0.0065578632 0 6387400 -0.0065578733 -0.0065578733 -2.8661044e-06 -1.1046881e-06 -6.1807393e-06 -1.3128859e-06 -0.0065578733 0 6387500 -0.0065578831 -0.0065578831 -2.7891263e-06 -1.0799757e-06 -6.0576776e-06 -1.2297256e-06 -0.0065578831 0 6387600 -0.0065578925 -0.0065578925 -2.7150052e-06 -1.0550365e-06 -5.9384074e-06 -1.1515716e-06 -0.0065578925 0 6387700 -0.0065579016 -0.0065579016 -2.6436135e-06 -1.0309032e-06 -5.8218914e-06 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-5.4550403e-07 -2.4356607e-07 -1.3773026e-06 -1.5643382e-08 -0.0065582247 0 6396800 -0.0065582263 -0.0065582263 -5.393093e-07 -2.409061e-07 -1.3608846e-06 -1.6137187e-08 -0.0065582263 0 6396900 -0.0065582279 -0.0065582279 -5.3323176e-07 -2.3829405e-07 -1.3447734e-06 -1.6627839e-08 -0.0065582279 0 6397000 -0.0065582294 -0.0065582294 -5.2726845e-07 -2.3572882e-07 -1.328962e-06 -1.7114568e-08 -0.0065582294 0 6397100 -0.006558231 -0.006558231 -5.2141653e-07 -2.3320932e-07 -1.3134436e-06 -1.7596674e-08 -0.006558231 0 6397156 -0.0065582318 -0.0065582318 -5.1818709e-07 -2.3181797e-07 -1.3048789e-06 -1.7864387e-08 -0.0065582318 0 Loop time of 43.7684 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655783909569 -0.00655823183367 -0.00655823184908 Force two-norm initial, final = 3.99747e-05 3.92484e-06 Force max component initial, final = 3.80577e-05 9.41017e-07 Final line search alpha, max atom move = 1 9.41017e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.391 | 39.391 | 39.391 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94652 | 0.94652 | 0.94652 | 0.0 | 2.16 Output | 0.0034342 | 0.0034342 | 0.0034342 | 0.0 | 0.01 Modify | 0.031233 | 0.031233 | 0.031233 | 0.0 | 0.07 Other | | 3.396 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6397156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6397156 -0.0065611252 -0.0065611252 -0.0039567993 0.0018657952 -0.00090954383 -0.012826649 -0.0065611252 0 6397200 -0.0065611365 -0.0065611365 -9.7412309e-06 0.00025911452 2.8989436e-05 -0.00031732765 -0.0065611365 0 6397300 -0.0065611459 -0.0065611459 -2.4355144e-06 7.6363042e-07 -6.4119719e-06 -1.6582017e-06 -0.0065611459 0 6397400 -0.0065611551 -0.0065611551 -2.3710032e-06 3.6174088e-07 -6.0474274e-06 -1.427323e-06 -0.0065611551 0 6397500 -0.0065611639 -0.0065611639 -2.3091476e-06 3.5777337e-07 -5.9295009e-06 -1.3557152e-06 -0.0065611639 0 6397600 -0.0065611725 -0.0065611725 -2.2495967e-06 3.5454795e-07 -5.8151026e-06 -1.2882355e-06 -0.0065611725 0 6397700 -0.0065611808 -0.0065611808 -2.1922468e-06 3.5115041e-07 -5.7033294e-06 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-0.0065614844 0 6405900 -0.0065614863 -0.0065614863 -5.4562236e-07 9.059017e-08 -1.5579606e-06 -1.6949663e-07 -0.0065614863 0 6406000 -0.0065614882 -0.0065614882 -5.396335e-07 8.9105323e-08 -1.5393004e-06 -1.6870543e-07 -0.0065614882 0 6406100 -0.0065614901 -0.0065614901 -5.3375936e-07 8.765091e-08 -1.5209942e-06 -1.6793477e-07 -0.0065614901 0 6406200 -0.006561492 -0.006561492 -5.2799698e-07 8.6226293e-08 -1.5030341e-06 -1.6718318e-07 -0.006561492 0 6406300 -0.0065614938 -0.0065614938 -5.2234349e-07 8.4830874e-08 -1.4854121e-06 -1.6644926e-07 -0.0065614938 0 6406400 -0.0065614957 -0.0065614957 -5.1679608e-07 8.3464062e-08 -1.4681206e-06 -1.657317e-07 -0.0065614957 0 6406500 -0.0065614975 -0.0065614975 -5.1135204e-07 8.2125278e-08 -1.4511521e-06 -1.6502927e-07 -0.0065614975 0 6406600 -0.0065614993 -0.0065614993 -5.0600878e-07 8.0813926e-08 -1.4344994e-06 -1.6434087e-07 -0.0065614993 0 6406700 -0.0065615011 -0.0065615011 -5.0076373e-07 7.9529441e-08 -1.4181552e-06 -1.6366539e-07 -0.0065615011 0 6406800 -0.0065615029 -0.0065615029 -4.9561443e-07 7.8271281e-08 -1.4021127e-06 -1.6300184e-07 -0.0065615029 0 6406900 -0.0065615046 -0.0065615046 -4.9055849e-07 7.7038878e-08 -1.3863651e-06 -1.623493e-07 -0.0065615046 0 6407000 -0.0065615064 -0.0065615064 -4.8559362e-07 7.5831711e-08 -1.3709056e-06 -1.6170692e-07 -0.0065615064 0 6407100 -0.0065615081 -0.0065615081 -4.8071755e-07 7.4649224e-08 -1.355728e-06 -1.6107386e-07 -0.0065615081 0 6407156 -0.0065615091 -0.0065615091 -4.7802495e-07 7.3997619e-08 -1.3473493e-06 -1.6072316e-07 -0.0065615091 0 Loop time of 43.6515 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656112516184 -0.00656150905196 -0.00656150906911 Force two-norm initial, final = 3.5714e-05 4.14175e-06 Force max component initial, final = 3.38873e-05 9.65849e-07 Final line search alpha, max atom move = 1 9.65849e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.362 | 39.362 | 39.362 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0148 | 1.0148 | 1.0148 | 0.0 | 2.32 Output | 0.0034387 | 0.0034387 | 0.0034387 | 0.0 | 0.01 Modify | 0.067869 | 0.067869 | 0.067869 | 0.0 | 0.16 Other | | 3.203 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6407156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6407156 -0.0065637811 -0.0065637811 -0.003068145 0.0013080576 -0.00059624314 -0.0099162495 -0.0065637811 0 6407200 -0.0065637884 -0.0065637884 -7.320401e-06 0.00019399068 3.0299246e-05 -0.00024625112 -0.0065637884 0 6407300 -0.0065637954 -0.0065637954 -1.717995e-06 1.5707146e-06 -5.4606243e-06 -1.2640755e-06 -0.0065637954 0 6407400 -0.0065638021 -0.0065638021 -1.6754065e-06 1.2587044e-06 -5.1908518e-06 -1.0940721e-06 -0.0065638021 0 6407500 -0.0065638087 -0.0065638087 -1.6345856e-06 1.2363682e-06 -5.0910564e-06 -1.0490686e-06 -0.0065638087 0 6407600 -0.006563815 -0.006563815 -1.5952666e-06 1.2150136e-06 -4.994166e-06 -1.0066475e-06 -0.006563815 0 6407700 -0.0065638212 -0.0065638212 -1.5573819e-06 1.193975e-06 -4.8995321e-06 -9.6658857e-07 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-0.0065638701 0 6408700 -0.0065638749 -0.0065638749 -1.2448207e-06 1.0011957e-06 -4.0657157e-06 -6.6994199e-07 -0.0065638749 0 6408800 -0.0065638796 -0.0065638796 -1.2191225e-06 9.8367541e-07 -3.9925275e-06 -6.4851543e-07 -0.0065638796 0 6408900 -0.0065638841 -0.0065638841 -1.1942697e-06 9.6646886e-07 -3.9210152e-06 -6.2826279e-07 -0.0065638841 0 6409000 -0.0065638886 -0.0065638886 -1.1702273e-06 9.4957368e-07 -3.851138e-06 -6.0911752e-07 -0.0065638886 0 6409100 -0.006563893 -0.006563893 -1.146962e-06 9.3298717e-07 -3.7828562e-06 -5.9101683e-07 -0.006563893 0 6409200 -0.0065638973 -0.0065638973 -1.124442e-06 9.1670646e-07 -3.716131e-06 -5.739014e-07 -0.0065638973 0 6409300 -0.0065639015 -0.0065639015 -1.1026371e-06 9.0072844e-07 -3.6509243e-06 -5.5771536e-07 -0.0065639015 0 6409400 -0.0065639056 -0.0065639056 -1.0815184e-06 8.8504987e-07 -3.5871993e-06 -5.4240591e-07 -0.0065639056 0 6409500 -0.0065639096 -0.0065639096 -1.0610586e-06 8.6966734e-07 -3.5249199e-06 -5.2792327e-07 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-0.0065640909 -0.0065640909 -4.1046737e-07 2.897517e-07 -1.2776214e-06 -2.4353239e-07 -0.0065640909 0 6416900 -0.0065640926 -0.0065640926 -4.0681388e-07 2.8631613e-07 -1.2642884e-06 -2.424694e-07 -0.0065640926 0 6417000 -0.0065640943 -0.0065640943 -4.0322186e-07 2.8294564e-07 -1.2511947e-06 -2.4141653e-07 -0.0065640943 0 6417100 -0.006564096 -0.006564096 -3.9968984e-07 2.7963876e-07 -1.238335e-06 -2.4037326e-07 -0.006564096 0 6417156 -0.0065640969 -0.0065640969 -3.9773757e-07 2.7781417e-07 -1.2312338e-06 -2.3979305e-07 -0.0065640969 0 Loop time of 43.7755 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656378109988 -0.00656409685963 -0.00656409687607 Force two-norm initial, final = 2.77762e-05 4.05405e-06 Force max component initial, final = 2.61898e-05 9.07929e-07 Final line search alpha, max atom move = 1 9.07929e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.11 | 39.11 | 39.11 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0434 | 1.0434 | 1.0434 | 0.0 | 2.38 Output | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.01 Modify | 0.031288 | 0.031288 | 0.031288 | 0.0 | 0.07 Other | | 3.588 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6417156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6417156 -0.006565409 -0.006565409 -0.0017576063 0.00052650006 -0.00014015161 -0.0056591673 -0.006565409 0 6417200 -0.006565412 -0.006565412 -4.1324383e-06 9.5897287e-05 3.1949196e-05 -0.0001402438 -0.006565412 0 6417300 -0.0065654157 -0.0065654157 -9.5011467e-07 1.3457158e-06 -3.602327e-06 -5.9373281e-07 -0.0065654157 0 6417400 -0.0065654194 -0.0065654194 -9.3058771e-07 1.1988645e-06 -3.481096e-06 -5.0953157e-07 -0.0065654194 0 6417500 -0.0065654229 -0.0065654229 -9.1182645e-07 1.1765011e-06 -3.4165893e-06 -4.9539119e-07 -0.0065654229 0 6417600 -0.0065654264 -0.0065654264 -8.9370274e-07 1.1548664e-06 -3.3538523e-06 -4.8212235e-07 -0.0065654264 0 6417700 -0.0065654299 -0.0065654299 -8.7618894e-07 1.1336838e-06 -3.2926176e-06 -4.6963293e-07 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-0.0065656115 -0.0065656115 -2.9871488e-07 3.0097284e-07 -9.6616226e-07 -2.3095521e-07 -0.0065656115 0 6426900 -0.0065656128 -0.0065656128 -2.9656424e-07 2.979064e-07 -9.5742829e-07 -2.3017082e-07 -0.0065656128 0 6427000 -0.0065656142 -0.0065656142 -2.9444533e-07 2.948957e-07 -9.4884377e-07 -2.2938792e-07 -0.0065656142 0 6427100 -0.0065656155 -0.0065656155 -2.9235742e-07 2.9193952e-07 -9.4040534e-07 -2.2860645e-07 -0.0065656155 0 6427156 -0.0065656162 -0.0065656162 -2.9120149e-07 2.903074e-07 -9.3574243e-07 -2.2816943e-07 -0.0065656162 0 Loop time of 43.6482 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656540899444 -0.00656561622062 -0.00656561623378 Force two-norm initial, final = 1.62291e-05 3.62731e-06 Force max component initial, final = 1.49428e-05 7.55108e-07 Final line search alpha, max atom move = 1 7.55108e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.535 | 39.535 | 39.535 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0195 | 1.0195 | 1.0195 | 0.0 | 2.34 Output | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 0.01 Modify | 0.031195 | 0.031195 | 0.031195 | 0.0 | 0.07 Other | | 3.059 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6427156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6427156 -0.0065657001 -0.0065657001 -0.00012438507 -0.00041708918 0.00042235189 -0.00037841793 -0.0065657001 0 6427200 -0.0065657008 -0.0065657008 -5.1976806e-07 -2.6715973e-05 3.3718851e-05 -8.5621824e-06 -0.0065657008 0 6427300 -0.0065657021 -0.0065657021 -3.1823862e-07 2.5199521e-07 -9.9381546e-07 -2.1289561e-07 -0.0065657021 0 6427400 -0.0065657035 -0.0065657035 -3.1556753e-07 3.3051114e-07 -1.0656707e-06 -2.1154308e-07 -0.0065657035 0 6427500 -0.0065657048 -0.0065657048 -3.1288288e-07 3.265137e-07 -1.0539593e-06 -2.1120307e-07 -0.0065657048 0 6427600 -0.0065657062 -0.0065657062 -3.1024746e-07 3.2237659e-07 -1.0422687e-06 -2.1085026e-07 -0.0065657062 0 6427700 -0.0065657075 -0.0065657075 -3.0766011e-07 3.1832692e-07 -1.0308153e-06 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-0.0065658035 0 6436800 -0.0065658044 -0.0065658044 -1.7882305e-07 1.4490424e-07 -5.1765774e-07 -1.6371565e-07 -0.0065658044 0 6436900 -0.0065658052 -0.0065658052 -1.7802414e-07 1.440623e-07 -5.1495493e-07 -1.6317977e-07 -0.0065658052 0 6437000 -0.0065658061 -0.0065658061 -1.7723229e-07 1.432309e-07 -5.1228245e-07 -1.6264533e-07 -0.0065658061 0 6437100 -0.006565807 -0.006565807 -1.7644741e-07 1.4240988e-07 -5.0963975e-07 -1.6211235e-07 -0.006565807 0 6437156 -0.0065658074 -0.0065658074 -1.7601088e-07 1.4195455e-07 -5.0817266e-07 -1.6181454e-07 -0.0065658074 0 Loop time of 43.7722 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656570011872 -0.00656580743219 -0.00656580744071 Force two-norm initial, final = 4.15028e-06 2.91947e-06 Force max component initial, final = 1.11504e-06 5.76744e-07 Final line search alpha, max atom move = 1 5.76744e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3011 | 1.3011 | 1.3011 | 0.0 | 2.97 Output | 0.019807 | 0.019807 | 0.019807 | 0.0 | 0.05 Modify | 0.088458 | 0.088458 | 0.088458 | 0.0 | 0.20 Other | | 3.016 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6437156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6437156 -0.0065648157 -0.0065648157 0.0012494879 -0.0014997089 0.00066015396 0.0045880185 -0.0065648157 0 6437200 -0.0065648174 -0.0065648174 2.4216826e-06 -0.00014097052 2.9436379e-05 0.00011879919 -0.0065648174 0 6437300 -0.0065648187 -0.0065648187 7.0295214e-08 -7.7234261e-07 1.7477043e-06 -7.6447601e-07 -0.0065648187 0 6437400 -0.00656482 -0.00656482 6.7554125e-08 -4.8868671e-07 1.4926578e-06 -8.0130871e-07 -0.00656482 0 6437500 -0.0065648212 -0.0065648212 6.5011046e-08 -4.72332e-07 1.443012e-06 -7.7564687e-07 -0.0065648212 0 6437600 -0.0065648224 -0.0065648224 6.2415635e-08 -4.5717522e-07 1.3954724e-06 -7.510503e-07 -0.0065648224 0 6437700 -0.0065648236 -0.0065648236 5.9777275e-08 -4.4252887e-07 1.3493743e-06 -7.275136e-07 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-0.0065648821 -0.0065648821 -6.9583211e-08 -1.2641725e-08 -6.4807668e-08 -1.3130024e-07 -0.0065648821 0 6446900 -0.0065648826 -0.0065648826 -6.9862411e-08 -1.1701795e-08 -6.7875574e-08 -1.3000986e-07 -0.0065648826 0 6447000 -0.0065648831 -0.0065648831 -7.0130281e-08 -1.0786968e-08 -7.0856131e-08 -1.2874774e-07 -0.0065648831 0 6447100 -0.0065648835 -0.0065648835 -7.0387139e-08 -9.8965555e-09 -7.3751789e-08 -1.2751307e-07 -0.0065648835 0 6447156 -0.0065648838 -0.0065648838 -7.0526278e-08 -9.4083272e-09 -7.5337153e-08 -1.2683335e-07 -0.0065648838 0 Loop time of 43.8472 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656481569903 -0.00656488378903 -0.0065648837937 Force two-norm initial, final = 1.33868e-05 2.16118e-06 Force max component initial, final = 1.21124e-05 4.18727e-07 Final line search alpha, max atom move = 1 4.18727e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.848 | 39.848 | 39.848 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80808 | 0.80808 | 0.80808 | 0.0 | 1.84 Output | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.01 Modify | 0.047436 | 0.047436 | 0.047436 | 0.0 | 0.11 Other | | 3.14 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6447156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6447156 -0.0065624764 -0.0065624764 0.0031553354 -0.0022686013 0.0014931536 0.010241454 -0.0065624764 0 6447200 -0.0065624829 -0.0065624829 6.2316268e-06 -0.00026395155 3.3663798e-05 0.00024898263 -0.0065624829 0 6447300 -0.0065624867 -0.0065624867 3.0011007e-07 -8.0722761e-07 4.2043519e-06 -2.496794e-06 -0.0065624867 0 6447400 -0.0065624903 -0.0065624903 3.0137413e-07 -3.2039722e-07 3.7447535e-06 -2.5202339e-06 -0.0065624903 0 6447500 -0.0065624937 -0.0065624937 3.0245717e-07 -3.0679877e-07 3.6366713e-06 -2.422501e-06 -0.0065624937 0 6447600 -0.0065624969 -0.0065624969 3.0288619e-07 -2.9496933e-07 3.5330064e-06 -2.3293785e-06 -0.0065624969 0 6447700 -0.0065625 -0.0065625 3.0272059e-07 -2.837108e-07 3.4325683e-06 -2.2406957e-06 -0.0065625 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0 6455100 -0.0065625717 -0.0065625717 5.8714523e-08 -3.681557e-08 4.9706547e-07 -2.8410633e-07 -0.0065625717 0 6455200 -0.006562572 -0.006562572 5.6908477e-08 -3.6118599e-08 4.8534815e-07 -2.7850412e-07 -0.006562572 0 6455300 -0.0065625723 -0.0065625723 5.514311e-08 -3.5440956e-08 4.7392556e-07 -2.7305527e-07 -0.0065625723 0 6455400 -0.0065625727 -0.0065625727 5.3417558e-08 -3.4781951e-08 4.6278927e-07 -2.6775465e-07 -0.0065625727 0 6455500 -0.006562573 -0.006562573 5.1730945e-08 -3.4140985e-08 4.5193119e-07 -2.6259737e-07 -0.006562573 0 6455600 -0.0065625733 -0.0065625733 5.0082401e-08 -3.3517454e-08 4.413434e-07 -2.5757874e-07 -0.0065625733 0 6455700 -0.0065625736 -0.0065625736 4.8471091e-08 -3.2910789e-08 4.3101828e-07 -2.5269422e-07 -0.0065625736 0 6455800 -0.0065625739 -0.0065625739 4.6896174e-08 -3.2320439e-08 4.2094842e-07 -2.4793946e-07 -0.0065625739 0 6455900 -0.0065625742 -0.0065625742 4.5356827e-08 -3.1745887e-08 4.1112664e-07 -2.4331027e-07 -0.0065625742 0 6456000 -0.0065625745 -0.0065625745 4.385226e-08 -3.1186596e-08 4.0154598e-07 -2.388026e-07 -0.0065625745 0 6456100 -0.0065625748 -0.0065625748 4.238166e-08 -3.0642108e-08 3.9219969e-07 -2.344126e-07 -0.0065625748 0 6456200 -0.0065625751 -0.0065625751 4.0944263e-08 -3.0111921e-08 3.8308123e-07 -2.3013652e-07 -0.0065625751 0 6456300 -0.0065625754 -0.0065625754 3.9539313e-08 -2.9595594e-08 3.7418427e-07 -2.2597074e-07 -0.0065625754 0 6456400 -0.0065625757 -0.0065625757 3.8166048e-08 -2.9092686e-08 3.6550266e-07 -2.2191182e-07 -0.0065625757 0 6456500 -0.006562576 -0.006562576 3.6823748e-08 -2.8602768e-08 3.5703042e-07 -2.1795641e-07 -0.006562576 0 6456600 -0.0065625763 -0.0065625763 3.5511672e-08 -2.8125453e-08 3.4876179e-07 -2.1410132e-07 -0.0065625763 0 6456700 -0.0065625766 -0.0065625766 3.4229141e-08 -2.7660324e-08 3.4069115e-07 -2.103434e-07 -0.0065625766 0 6456800 -0.0065625768 -0.0065625768 3.2975443e-08 -2.7207029e-08 3.3281306e-07 -2.066797e-07 -0.0065625768 0 6456900 -0.0065625771 -0.0065625771 3.1749915e-08 -2.6765177e-08 3.2512226e-07 -2.0310733e-07 -0.0065625771 0 6457000 -0.0065625774 -0.0065625774 3.0551898e-08 -2.6334432e-08 3.1761363e-07 -1.996235e-07 -0.0065625774 0 6457100 -0.0065625777 -0.0065625777 2.9380729e-08 -2.5914458e-08 3.1028219e-07 -1.9622554e-07 -0.0065625777 0 6457156 -0.0065625778 -0.0065625778 2.8736376e-08 -2.5683847e-08 3.0625219e-07 -1.9435922e-07 -0.0065625778 0 Loop time of 43.8389 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656247642091 -0.00656257781794 -0.00656257782064 Force two-norm initial, final = 2.86796e-05 1.64247e-06 Force max component initial, final = 2.70394e-05 3.08043e-07 Final line search alpha, max atom move = 1 3.08043e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.771 | 39.771 | 39.771 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99491 | 0.99491 | 0.99491 | 0.0 | 2.27 Output | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 0.01 Modify | 0.068046 | 0.068046 | 0.068046 | 0.0 | 0.16 Other | | 3.001 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6457156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6457156 -0.0065593151 -0.0065593151 0.0043090745 -0.0028992699 0.0018358628 0.01399063 -0.0065593151 0 6457200 -0.0065593272 -0.0065593272 8.7133673e-06 -0.00033888963 3.0872921e-05 0.00033415682 -0.0065593272 0 6457300 -0.0065593345 -0.0065593345 4.9313297e-07 6.5562588e-07 5.6813511e-06 -4.8575781e-06 -0.0065593345 0 6457400 -0.0065593413 -0.0065593413 4.9998449e-07 1.215004e-06 5.101146e-06 -4.8161965e-06 -0.0065593413 0 6457500 -0.0065593478 -0.0065593478 5.0599782e-07 1.1867768e-06 4.9550741e-06 -4.6238575e-06 -0.0065593478 0 6457600 -0.006559354 -0.006559354 5.1058973e-07 1.1577677e-06 4.8150287e-06 -4.4410272e-06 -0.006559354 0 6457700 -0.0065593598 -0.0065593598 5.1388768e-07 1.1294131e-06 4.6795016e-06 -4.2672517e-06 -0.0065593598 0 6457800 -0.0065593654 -0.0065593654 5.1601028e-07 1.101712e-06 4.548332e-06 -4.1020131e-06 -0.0065593654 0 6457900 -0.0065593706 -0.0065593706 5.1706688e-07 1.0746584e-06 4.4213685e-06 -3.9448262e-06 -0.0065593706 0 6458000 -0.0065593756 -0.0065593756 5.1715823e-07 1.0482454e-06 4.2984654e-06 -3.7952361e-06 -0.0065593756 0 6458100 -0.0065593804 -0.0065593804 5.1637717e-07 1.0224655e-06 4.1794822e-06 -3.6528162e-06 -0.0065593804 0 6458200 -0.0065593849 -0.0065593849 5.1480918e-07 9.9731024e-07 4.0642836e-06 -3.5171663e-06 -0.0065593849 0 6458300 -0.0065593892 -0.0065593892 5.1253294e-07 9.7277073e-07 3.9527392e-06 -3.3879111e-06 -0.0065593892 0 6458400 -0.0065593933 -0.0065593933 5.0962086e-07 9.4883748e-07 3.8447235e-06 -3.2646983e-06 -0.0065593933 0 6458500 -0.0065593971 -0.0065593971 5.0613957e-07 9.255006e-07 3.7401152e-06 -3.1471971e-06 -0.0065593971 0 6458600 -0.0065594009 -0.0065594009 5.0215026e-07 9.027498e-07 3.6387979e-06 -3.0350969e-06 -0.0065594009 0 6458700 -0.0065594044 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-0.0065594817 1.8792012e-07 2.5032918e-07 9.5401194e-07 -6.4058077e-07 -0.0065594817 0 6464300 -0.0065594823 -0.0065594823 1.8435237e-07 2.4533777e-07 9.3474659e-07 -6.2702724e-07 -0.0065594823 0 6464400 -0.0065594828 -0.0065594828 1.8086163e-07 2.4047128e-07 9.1597706e-07 -6.1386346e-07 -0.0065594828 0 6464500 -0.0065594833 -0.0065594833 1.7744641e-07 2.3572619e-07 8.976886e-07 -6.0107556e-07 -0.0065594833 0 6464600 -0.0065594838 -0.0065594838 1.7410519e-07 2.3109904e-07 8.7986686e-07 -5.8865032e-07 -0.0065594838 0 6464700 -0.0065594843 -0.0065594843 1.7083651e-07 2.2658652e-07 8.6249803e-07 -5.7657501e-07 -0.0065594843 0 6464800 -0.0065594848 -0.0065594848 1.6763888e-07 2.2218537e-07 8.455687e-07 -5.6483744e-07 -0.0065594848 0 6464900 -0.0065594852 -0.0065594852 1.6451081e-07 2.1789246e-07 8.2906593e-07 -5.5342595e-07 -0.0065594852 0 6465000 -0.0065594857 -0.0065594857 1.6145086e-07 2.1370474e-07 8.1297715e-07 -5.423293e-07 -0.0065594857 0 6465100 -0.0065594862 -0.0065594862 1.5845757e-07 2.0961925e-07 7.9729024e-07 -5.3153677e-07 -0.0065594862 0 6465200 -0.0065594866 -0.0065594866 1.5552952e-07 2.0563312e-07 7.8199346e-07 -5.2103803e-07 -0.0065594866 0 6465300 -0.006559487 -0.006559487 1.5266528e-07 2.0174357e-07 7.6707542e-07 -5.1082317e-07 -0.006559487 0 6465400 -0.0065594875 -0.0065594875 1.4986344e-07 1.979479e-07 7.5252514e-07 -5.0088271e-07 -0.0065594875 0 6465500 -0.0065594879 -0.0065594879 1.4712265e-07 1.9424348e-07 7.3833193e-07 -4.9120747e-07 -0.0065594879 0 6465600 -0.0065594883 -0.0065594883 1.4444151e-07 1.9062777e-07 7.2448549e-07 -4.8178873e-07 -0.0065594883 0 6465700 -0.0065594887 -0.0065594887 1.4181871e-07 1.870983e-07 7.1097584e-07 -4.7261802e-07 -0.0065594887 0 6465800 -0.0065594891 -0.0065594891 1.3925292e-07 1.8365268e-07 6.977933e-07 -4.6368722e-07 -0.0065594891 0 6465900 -0.0065594895 -0.0065594895 1.3674282e-07 1.8028857e-07 6.849285e-07 -4.5498861e-07 -0.0065594895 0 6466000 -0.0065594899 -0.0065594899 1.3428717e-07 1.7700374e-07 6.723724e-07 -4.4651462e-07 -0.0065594899 0 6466100 -0.0065594902 -0.0065594902 1.318847e-07 1.7379598e-07 6.6011618e-07 -4.3825808e-07 -0.0065594902 0 6466200 -0.0065594906 -0.0065594906 1.2953416e-07 1.7066318e-07 6.4815135e-07 -4.3021206e-07 -0.0065594906 0 6466300 -0.006559491 -0.006559491 1.2723436e-07 1.6760327e-07 6.3646967e-07 -4.2236987e-07 -0.006559491 0 6466400 -0.0065594913 -0.0065594913 1.249841e-07 1.6461426e-07 6.2506315e-07 -4.147251e-07 -0.0065594913 0 6466500 -0.0065594917 -0.0065594917 1.2278225e-07 1.6169421e-07 6.1392407e-07 -4.0727154e-07 -0.0065594917 0 6466600 -0.006559492 -0.006559492 1.2062763e-07 1.5884124e-07 6.0304493e-07 -4.0000328e-07 -0.006559492 0 6466700 -0.0065594924 -0.0065594924 1.1851915e-07 1.5605351e-07 5.9241848e-07 -3.9291454e-07 -0.0065594924 0 6466800 -0.0065594927 -0.0065594927 1.1645571e-07 1.5332927e-07 5.8203768e-07 -3.859998e-07 -0.0065594927 0 6466900 -0.006559493 -0.006559493 1.1443624e-07 1.5066679e-07 5.7189571e-07 -3.7925376e-07 -0.006559493 0 6467000 -0.0065594933 -0.0065594933 1.124597e-07 1.4806439e-07 5.6198597e-07 -3.7267125e-07 -0.0065594933 0 6467100 -0.0065594937 -0.0065594937 1.1052506e-07 1.4552046e-07 5.5230207e-07 -3.6624735e-07 -0.0065594937 0 6467156 -0.0065594938 -0.0065594938 1.0945959e-07 1.4412082e-07 5.4697541e-07 -3.6271745e-07 -0.0065594938 0 Loop time of 43.7596 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065593151306 -0.00655949382272 -0.00655949382583 Force two-norm initial, final = 3.90435e-05 1.76296e-06 Force max component initial, final = 3.69453e-05 3.49251e-07 Final line search alpha, max atom move = 1 3.49251e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.417 | 39.417 | 39.417 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93758 | 0.93758 | 0.93758 | 0.0 | 2.14 Output | 0.060521 | 0.060521 | 0.060521 | 0.0 | 0.14 Modify | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.12 Other | | 3.292 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6467156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6467156 -0.0065558417 -0.0065558417 0.0048651372 -0.0034410964 0.0019823495 0.016054158 -0.0065558417 0 6467200 -0.0065558578 -0.0065558578 1.017936e-05 -0.0003818252 3.2973097e-05 0.00037939019 -0.0065558578 0 6467300 -0.0065558678 -0.0065558678 7.4095365e-07 3.001685e-06 6.1856525e-06 -6.9644765e-06 -0.0065558678 0 6467359 -0.0065558733 -0.0065558733 7.4476114e-07 3.5815531e-06 5.6212226e-06 -6.9684922e-06 -0.0065558733 0 Loop time of 0.893439 on 1 procs for 203 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655584170534 -0.00655587331413 -0.00655587331413 Force two-norm initial, final = 4.48869e-05 9.68277e-06 Force max component initial, final = 4.24063e-05 3.38047e-06 Final line search alpha, max atom move = 0.5 1.69023e-06 Iterations, force evaluations = 203 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82165 | 0.82165 | 0.82165 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 0.40 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Other | | 0.06796 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6467359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6467359 -0.0065516178 -0.0065516178 0.0056976875 -0.0035802553 0.0022623507 0.018410967 -0.0065516178 0 6467400 -0.0065516487 -0.0065516487 1.6789418e-05 -0.0004982812 2.323344e-05 0.00052541601 -0.0065516487 0 6467500 -0.0065516862 -0.0065516862 2.1507937e-08 1.0601582e-05 1.0980659e-05 -2.1517717e-05 -0.0065516862 0 6467600 -0.0065517215 -0.0065517215 1.3793994e-07 1.1073625e-05 1.0056972e-05 -2.0716777e-05 -0.0065517215 0 6467700 -0.0065517547 -0.0065517547 2.4335871e-07 1.0730198e-05 9.7463051e-06 -1.9746427e-05 -0.0065517547 0 6467800 -0.006551786 -0.006551786 3.3772063e-07 1.039733e-05 9.4485063e-06 -1.8832674e-05 -0.006551786 0 6467900 -0.0065518156 -0.0065518156 4.2197795e-07 1.0076527e-05 9.161246e-06 -1.797184e-05 -0.0065518156 0 6468000 -0.0065518434 -0.0065518434 4.9700504e-07 9.7673155e-06 8.8841179e-06 -1.7160418e-05 -0.0065518434 0 6468100 -0.0065518697 -0.0065518697 5.6360382e-07 9.4692337e-06 8.6167368e-06 -1.6395159e-05 -0.0065518697 0 6468200 -0.0065518946 -0.0065518946 6.2250976e-07 9.181842e-06 8.3587333e-06 -1.5673046e-05 -0.0065518946 0 6468300 -0.0065519181 -0.0065519181 6.7439746e-07 8.9047194e-06 8.1097525e-06 -1.499128e-05 -0.0065519181 0 6468400 -0.0065519403 -0.0065519403 7.1988562e-07 8.6374627e-06 7.8694538e-06 -1.434726e-05 -0.0065519403 0 6468500 -0.0065519614 -0.0065519614 7.5954175e-07 8.3796863e-06 7.6375101e-06 -1.3738571e-05 -0.0065519614 0 6468600 -0.0065519814 -0.0065519814 7.938863e-07 8.1310205e-06 7.4136073e-06 -1.3162969e-05 -0.0065519814 0 6468700 -0.0065520003 -0.0065520003 8.2339658e-07 7.8911116e-06 7.1974434e-06 -1.2618365e-05 -0.0065520003 0 6468800 -0.0065520182 -0.0065520182 8.4851033e-07 7.6596205e-06 6.9887289e-06 -1.2102818e-05 -0.0065520182 0 6468900 -0.0065520353 -0.0065520353 8.6962893e-07 7.4362225e-06 6.7871852e-06 -1.1614521e-05 -0.0065520353 0 6469000 -0.0065520515 -0.0065520515 8.8712037e-07 7.2206063e-06 6.5925448e-06 -1.115179e-05 -0.0065520515 0 6469100 -0.0065520668 -0.0065520668 9.01322e-07 7.0124734e-06 6.4045508e-06 -1.0713058e-05 -0.0065520668 0 6469200 -0.0065520815 -0.0065520815 9.1254306e-07 6.811538e-06 6.2229563e-06 -1.0296865e-05 -0.0065520815 0 6469300 -0.0065520954 -0.0065520954 9.2106691e-07 6.6175256e-06 6.0475239e-06 -9.9018488e-06 -0.0065520954 0 6469400 -0.0065521087 -0.0065521087 9.2715322e-07 6.4301733e-06 5.8780257e-06 -9.5267393e-06 -0.0065521087 0 6469500 -0.0065521214 -0.0065521214 9.3103981e-07 6.2492287e-06 5.7142424e-06 -9.1703517e-06 -0.0065521214 0 6469600 -0.0065521335 -0.0065521335 9.329445e-07 6.0744499e-06 5.5559635e-06 -8.8315799e-06 -0.0065521335 0 6469700 -0.006552145 -0.006552145 9.3306673e-07 5.9056047e-06 5.4029865e-06 -8.5093911e-06 -0.006552145 0 6469800 -0.006552156 -0.006552156 9.3158901e-07 5.7424703e-06 5.2551169e-06 -8.2028201e-06 -0.006552156 0 6469900 -0.0065521665 -0.0065521665 9.2867833e-07 5.5848328e-06 5.1121674e-06 -7.9109653e-06 -0.0065521665 0 6470000 -0.0065521766 -0.0065521766 9.2448744e-07 5.4324871e-06 4.9739584e-06 -7.6329832e-06 -0.0065521766 0 6470100 -0.0065521862 -0.0065521862 9.1915598e-07 5.2852362e-06 4.8403169e-06 -7.3680851e-06 -0.0065521862 0 6470200 -0.0065521955 -0.0065521955 9.1281155e-07 5.1428908e-06 4.7110767e-06 -7.1155329e-06 -0.0065521955 0 6470300 -0.0065522043 -0.0065522043 9.0557069e-07 5.0052696e-06 4.5860778e-06 -6.8746353e-06 -0.0065522043 0 6470400 -0.0065522128 -0.0065522128 8.9753981e-07 4.872198e-06 4.4651667e-06 -6.6447452e-06 -0.0065522128 0 6470500 -0.006552221 -0.006552221 8.8881597e-07 4.7435086e-06 4.3481955e-06 -6.4252562e-06 -0.006552221 0 6470600 -0.0065522288 -0.0065522288 8.7948768e-07 4.6190406e-06 4.2350221e-06 -6.2155996e-06 -0.0065522288 0 6470700 -0.0065522363 -0.0065522363 8.6963558e-07 4.4986395e-06 4.1255097e-06 -6.0152425e-06 -0.0065522363 0 6470800 -0.0065522436 -0.0065522436 8.5933308e-07 4.3821568e-06 4.0195269e-06 -5.8236845e-06 -0.0065522436 0 6470900 -0.0065522505 -0.0065522505 8.4864699e-07 4.2694501e-06 3.9169472e-06 -5.6404563e-06 -0.0065522505 0 6471000 -0.0065522572 -0.0065522572 8.37638e-07 4.1603821e-06 3.817649e-06 -5.4651171e-06 -0.0065522572 0 6471100 -0.0065522637 -0.0065522637 8.2636124e-07 4.0548214e-06 3.7215151e-06 -5.2972528e-06 -0.0065522637 0 6471200 -0.0065522699 -0.0065522699 8.1486672e-07 3.9526412e-06 3.6284331e-06 -5.1364742e-06 -0.0065522699 0 6471300 -0.0065522759 -0.0065522759 8.0319971e-07 3.8537201e-06 3.5382946e-06 -4.9824156e-06 -0.0065522759 0 6471400 -0.0065522817 -0.0065522817 7.9140121e-07 3.757941e-06 3.4509954e-06 -4.8347328e-06 -0.0065522817 0 6471500 -0.0065522873 -0.0065522873 7.7950827e-07 3.6651917e-06 3.3664351e-06 -4.693102e-06 -0.0065522873 0 6471600 -0.0065522927 -0.0065522927 7.6755427e-07 3.5753639e-06 3.2845174e-06 -4.5572185e-06 -0.0065522927 0 6471700 -0.0065522979 -0.0065522979 7.5556933e-07 3.4883538e-06 3.2051493e-06 -4.4267951e-06 -0.0065522979 0 6471800 -0.006552303 -0.006552303 7.4358048e-07 3.4040615e-06 3.1282415e-06 -4.3015615e-06 -0.006552303 0 6471900 -0.0065523078 -0.0065523078 7.3161199e-07 3.3223908e-06 3.0537079e-06 -4.1812628e-06 -0.0065523078 0 6472000 -0.0065523126 -0.0065523126 7.1968557e-07 3.2432495e-06 2.9814657e-06 -4.0656585e-06 -0.0065523126 0 6472100 -0.0065523172 -0.0065523172 7.0782061e-07 3.1665484e-06 2.9114353e-06 -3.9545219e-06 -0.0065523172 0 6472200 -0.0065523216 -0.0065523216 6.9603435e-07 3.0922022e-06 2.84354e-06 -3.8476391e-06 -0.0065523216 0 6472300 -0.0065523259 -0.0065523259 6.843421e-07 3.0201285e-06 2.7777058e-06 -3.7448079e-06 -0.0065523259 0 6472400 -0.0065523301 -0.0065523301 6.7275736e-07 2.9502481e-06 2.7138616e-06 -3.6458376e-06 -0.0065523301 0 6472500 -0.0065523342 -0.0065523342 6.6129204e-07 2.882485e-06 2.651939e-06 -3.5505479e-06 -0.0065523342 0 6472600 -0.0065523381 -0.0065523381 6.4995653e-07 2.8167657e-06 2.5918721e-06 -3.4587682e-06 -0.0065523381 0 6472700 -0.0065523419 -0.0065523419 6.387599e-07 2.7530197e-06 2.5335973e-06 -3.3703373e-06 -0.0065523419 0 6472800 -0.0065523457 -0.0065523457 6.2770994e-07 2.6911791e-06 2.4770535e-06 -3.2851028e-06 -0.0065523457 0 6472900 -0.0065523493 -0.0065523493 6.1681338e-07 2.6311786e-06 2.4221818e-06 -3.2029202e-06 -0.0065523493 0 6473000 -0.0065523528 -0.0065523528 6.0607589e-07 2.5729551e-06 2.3689255e-06 -3.123653e-06 -0.0065523528 0 6473100 -0.0065523562 -0.0065523562 5.9550221e-07 2.5164481e-06 2.31723e-06 -3.0471715e-06 -0.0065523562 0 6473200 -0.0065523596 -0.0065523596 5.8509625e-07 2.4615992e-06 2.2670426e-06 -2.973353e-06 -0.0065523596 0 6473300 -0.0065523628 -0.0065523628 5.7486116e-07 2.4083523e-06 2.2183125e-06 -2.9020813e-06 -0.0065523628 0 6473400 -0.006552366 -0.006552366 5.6479939e-07 2.3566532e-06 2.1709909e-06 -2.833246e-06 -0.006552366 0 6473500 -0.0065523691 -0.0065523691 5.5491279e-07 2.3064499e-06 2.1250308e-06 -2.7667424e-06 -0.0065523691 0 6473600 -0.0065523721 -0.0065523721 5.4520258e-07 2.2576921e-06 2.0803868e-06 -2.7024712e-06 -0.0065523721 0 6473700 -0.006552375 -0.006552375 5.3566955e-07 2.2103315e-06 2.0370151e-06 -2.6403379e-06 -0.006552375 0 6473800 -0.0065523779 -0.0065523779 5.2631398e-07 2.1643214e-06 1.9948736e-06 -2.5802531e-06 -0.0065523779 0 6473900 -0.0065523807 -0.0065523807 5.1713577e-07 2.1196171e-06 1.9539216e-06 -2.5221314e-06 -0.0065523807 0 6474000 -0.0065523834 -0.0065523834 5.0813444e-07 2.0761751e-06 1.9141201e-06 -2.4658919e-06 -0.0065523834 0 6474100 -0.0065523861 -0.0065523861 4.9930917e-07 2.033954e-06 1.8754313e-06 -2.4114577e-06 -0.0065523861 0 6474200 -0.0065523887 -0.0065523887 4.9065886e-07 1.9929134e-06 1.8378187e-06 -2.3587555e-06 -0.0065523887 0 6474300 -0.0065523913 -0.0065523913 4.8218215e-07 1.9530146e-06 1.8012473e-06 -2.3077155e-06 -0.0065523913 0 6474400 -0.0065523938 -0.0065523938 4.7387745e-07 1.9142204e-06 1.7656832e-06 -2.2582713e-06 -0.0065523938 0 6474500 -0.0065523962 -0.0065523962 4.6574295e-07 1.8764948e-06 1.7310939e-06 -2.2103598e-06 -0.0065523962 0 6474600 -0.0065523986 -0.0065523986 4.5777669e-07 1.8398029e-06 1.6974478e-06 -2.1639207e-06 -0.0065523986 0 6474700 -0.0065524009 -0.0065524009 4.4997655e-07 1.8041115e-06 1.6647146e-06 -2.1188965e-06 -0.0065524009 0 6474800 -0.0065524032 -0.0065524032 4.4234026e-07 1.7693882e-06 1.632865e-06 -2.0752325e-06 -0.0065524032 0 6474900 -0.0065524054 -0.0065524054 4.3486544e-07 1.735602e-06 1.6018708e-06 -2.0328765e-06 -0.0065524054 0 6475000 -0.0065524076 -0.0065524076 4.275496e-07 1.7027227e-06 1.5717046e-06 -1.9917786e-06 -0.0065524076 0 6475100 -0.0065524098 -0.0065524098 4.2039021e-07 1.6707215e-06 1.5423404e-06 -1.9518913e-06 -0.0065524098 0 6475200 -0.0065524119 -0.0065524119 4.1338462e-07 1.6395705e-06 1.5137525e-06 -1.9131691e-06 -0.0065524119 0 6475300 -0.0065524139 -0.0065524139 4.0653018e-07 1.6092427e-06 1.4859166e-06 -1.8755687e-06 -0.0065524139 0 6475400 -0.0065524159 -0.0065524159 3.9982414e-07 1.5797121e-06 1.458809e-06 -1.8390487e-06 -0.0065524159 0 6475500 -0.0065524179 -0.0065524179 3.9326374e-07 1.5509536e-06 1.432407e-06 -1.8035694e-06 -0.0065524179 0 6475600 -0.0065524199 -0.0065524199 3.8684622e-07 1.522943e-06 1.4066885e-06 -1.7690928e-06 -0.0065524199 0 6475700 -0.0065524218 -0.0065524218 3.8056877e-07 1.495657e-06 1.3816322e-06 -1.7355829e-06 -0.0065524218 0 6475800 -0.0065524236 -0.0065524236 3.744286e-07 1.469073e-06 1.3572177e-06 -1.7030049e-06 -0.0065524236 0 6475900 -0.0065524255 -0.0065524255 3.684229e-07 1.4431693e-06 1.3334251e-06 -1.6713257e-06 -0.0065524255 0 6476000 -0.0065524273 -0.0065524273 3.6254887e-07 1.4179247e-06 1.3102353e-06 -1.6405134e-06 -0.0065524273 0 6476100 -0.006552429 -0.006552429 3.5680373e-07 1.3933191e-06 1.2876298e-06 -1.6105377e-06 -0.006552429 0 6476200 -0.0065524308 -0.0065524308 3.5118472e-07 1.3693329e-06 1.2655908e-06 -1.5813695e-06 -0.0065524308 0 6476300 -0.0065524325 -0.0065524325 3.456891e-07 1.345947e-06 1.2441011e-06 -1.5529808e-06 -0.0065524325 0 6476400 -0.0065524341 -0.0065524341 3.4031413e-07 1.3231433e-06 1.2231439e-06 -1.5253448e-06 -0.0065524341 0 6476500 -0.0065524358 -0.0065524358 3.3505713e-07 1.300904e-06 1.2027032e-06 -1.4984359e-06 -0.0065524358 0 6476600 -0.0065524374 -0.0065524374 3.2991543e-07 1.2792122e-06 1.1827635e-06 -1.4722295e-06 -0.0065524374 0 6476700 -0.006552439 -0.006552439 3.2488641e-07 1.2580514e-06 1.1633098e-06 -1.4467019e-06 -0.006552439 0 6476800 -0.0065524405 -0.0065524405 3.1996749e-07 1.2374056e-06 1.1443275e-06 -1.4218306e-06 -0.0065524405 0 6476900 -0.0065524421 -0.0065524421 3.151561e-07 1.2172594e-06 1.1258026e-06 -1.3975937e-06 -0.0065524421 0 6477000 -0.0065524436 -0.0065524436 3.1044974e-07 1.197598e-06 1.1077216e-06 -1.3739704e-06 -0.0065524436 0 6477100 -0.0065524451 -0.0065524451 3.0584595e-07 1.1784071e-06 1.0900714e-06 -1.3509406e-06 -0.0065524451 0 6477200 -0.0065524465 -0.0065524465 3.0134228e-07 1.1596727e-06 1.0728392e-06 -1.328485e-06 -0.0065524465 0 6477300 -0.006552448 -0.006552448 2.9693637e-07 1.1413814e-06 1.0560129e-06 -1.3065852e-06 -0.006552448 0 6477359 -0.0065524488 -0.0065524488 2.9438179e-07 1.1307921e-06 1.0462709e-06 -1.2939177e-06 -0.0065524488 0 Loop time of 43.9264 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655161777402 -0.00655244877575 -0.00655244878984 Force two-norm initial, final = 5.37991e-05 3.75342e-06 Force max component initial, final = 4.86457e-05 9.75936e-07 Final line search alpha, max atom move = 1 9.75936e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.667 | 39.667 | 39.667 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0982 | 1.0982 | 1.0982 | 0.0 | 2.50 Output | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.05 Modify | 0.092403 | 0.092403 | 0.092403 | 0.0 | 0.21 Other | | 3.045 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6477359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6477359 -0.0065491382 -0.0065491382 0.0044952129 -0.0036022823 0.0018079429 0.015279978 -0.0065491382 0 6477400 -0.0065491541 -0.0065491541 1.468618e-05 -0.00044124297 3.4077746e-05 0.00045122376 -0.0065491541 0 6477500 -0.0065491664 -0.0065491664 1.2456105e-06 7.4183014e-06 5.7737958e-06 -9.4552658e-06 -0.0065491664 0 6477600 -0.0065491781 -0.0065491781 1.2378773e-06 7.9283066e-06 5.0659391e-06 -9.2806139e-06 -0.0065491781 0 6477700 -0.0065491893 -0.0065491893 1.2292957e-06 7.7023461e-06 4.9221494e-06 -8.9366084e-06 -0.0065491893 0 6477800 -0.0065492 -0.0065492 1.2192718e-06 7.4825501e-06 4.7848926e-06 -8.6096272e-06 -0.0065492 0 6477900 -0.0065492101 -0.0065492101 1.2079794e-06 7.2704333e-06 4.652237e-06 -8.2987321e-06 -0.0065492101 0 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8.2303615e-07 -1.2311394e-06 -0.0065494981 0 6486300 -0.0065494994 -0.0065494994 2.8248033e-07 1.2497098e-06 8.113474e-07 -1.2136162e-06 -0.0065494994 0 6486400 -0.0065495007 -0.0065495007 2.7850053e-07 1.2320686e-06 7.9992416e-07 -1.1964912e-06 -0.0065495007 0 6486500 -0.006549502 -0.006549502 2.746109e-07 1.2148262e-06 7.8875879e-07 -1.1797523e-06 -0.006549502 0 6486600 -0.0065495033 -0.0065495033 2.7080902e-07 1.197971e-06 7.7784388e-07 -1.1633879e-06 -0.0065495033 0 6486700 -0.0065495046 -0.0065495046 2.6709256e-07 1.1814921e-06 7.6717231e-07 -1.1473868e-06 -0.0065495046 0 6486800 -0.0065495058 -0.0065495058 2.6345921e-07 1.1653787e-06 7.5673715e-07 -1.1317382e-06 -0.0065495058 0 6486900 -0.0065495071 -0.0065495071 2.5990675e-07 1.1496203e-06 7.465317e-07 -1.1164318e-06 -0.0065495071 0 6487000 -0.0065495083 -0.0065495083 2.5643302e-07 1.134207e-06 7.3654949e-07 -1.1014575e-06 -0.0065495083 0 6487100 -0.0065495095 -0.0065495095 2.5303591e-07 1.1191291e-06 7.2678428e-07 -1.0868056e-06 -0.0065495095 0 6487200 -0.0065495107 -0.0065495107 2.4971338e-07 1.1043771e-06 7.1722997e-07 -1.0724669e-06 -0.0065495107 0 6487300 -0.0065495119 -0.0065495119 2.4646344e-07 1.089942e-06 7.0788069e-07 -1.0584324e-06 -0.0065495119 0 6487359 -0.0065495126 -0.0065495126 2.4457924e-07 1.0815703e-06 7.0245849e-07 -1.0502911e-06 -0.0065495126 0 Loop time of 43.8451 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065491382375 -0.0065495125634 -0.00654951257506 Force two-norm initial, final = 4.33139e-05 3.41451e-06 Force max component initial, final = 4.03885e-05 8.63342e-07 Final line search alpha, max atom move = 1 8.63342e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.022 | 40.022 | 40.022 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0489 | 1.0489 | 1.0489 | 0.0 | 2.39 Output | 0.040099 | 0.040099 | 0.040099 | 0.0 | 0.09 Modify | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.07 Other | | 2.703 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6487359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6487359 -0.0065463341 -0.0065463341 0.0044180065 -0.0025503206 0.0017285269 0.014075813 -0.0065463341 0 6487400 -0.0065463467 -0.0065463467 1.4582235e-05 -0.00036447318 5.1119539e-06 0.00040310793 -0.0065463467 0 6487500 -0.0065463561 -0.0065463561 1.4156527e-06 7.6907464e-06 4.5687663e-06 -8.0125545e-06 -0.0065463561 0 6487600 -0.006546365 -0.006546365 1.3955868e-06 8.0421344e-06 4.026812e-06 -7.8821859e-06 -0.006546365 0 6487700 -0.0065463735 -0.0065463735 1.3753939e-06 7.8153014e-06 3.914554e-06 -7.6036737e-06 -0.0065463735 0 6487800 -0.0065463817 -0.0065463817 1.3546213e-06 7.5950322e-06 3.8073357e-06 -7.338504e-06 -0.0065463817 0 6487900 -0.0065463895 -0.0065463895 1.3333778e-06 7.3824369e-06 3.703658e-06 -7.0859616e-06 -0.0065463895 0 6488000 -0.006546397 -0.006546397 1.3117618e-06 7.1772208e-06 3.6033929e-06 -6.8453285e-06 -0.006546397 0 6488100 -0.0065464041 -0.0065464041 1.289862e-06 6.9790981e-06 3.5064209e-06 -6.6159329e-06 -0.0065464041 0 6488200 -0.006546411 -0.006546411 1.2677585e-06 6.7877947e-06 3.4126265e-06 -6.3971457e-06 -0.006546411 0 6488300 -0.0065464176 -0.0065464176 1.2455231e-06 6.6030486e-06 3.3218982e-06 -6.1883775e-06 -0.0065464176 0 6488400 -0.0065464239 -0.0065464239 1.2232203e-06 6.4246084e-06 3.2341287e-06 -5.9890762e-06 -0.0065464239 0 6488500 -0.00654643 -0.00654643 1.2009079e-06 6.2522334e-06 3.1492143e-06 -5.7987239e-06 -0.00654643 0 6488600 -0.0065464359 -0.0065464359 1.1786377e-06 6.085693e-06 3.067055e-06 -5.6168351e-06 -0.0065464359 0 6488700 -0.0065464415 -0.0065464415 1.1564554e-06 5.924766e-06 2.9875545e-06 -5.4429542e-06 -0.0065464415 0 6488800 -0.006546447 -0.006546447 1.1344022e-06 5.7692403e-06 2.9106197e-06 -5.2766535e-06 -0.006546447 0 6488900 -0.0065464522 -0.0065464522 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1.5322392e-06 7.8003461e-07 -1.3296149e-06 -0.0065466167 0 6495400 -0.0065466181 -0.0065466181 3.22502e-07 1.5096258e-06 7.6852808e-07 -1.3106479e-06 -0.0065466181 0 6495500 -0.0065466195 -0.0065466195 3.1757223e-07 1.4875531e-06 7.5729625e-07 -1.2921327e-06 -0.0065466195 0 6495600 -0.0065466209 -0.0065466209 3.1276032e-07 1.4660049e-06 7.4633098e-07 -1.2740549e-06 -0.0065466209 0 6495700 -0.0065466223 -0.0065466223 3.0806301e-07 1.4449656e-06 7.3562437e-07 -1.2564009e-06 -0.0065466223 0 6495800 -0.0065466236 -0.0065466236 3.0347717e-07 1.42442e-06 7.2516877e-07 -1.2391573e-06 -0.0065466236 0 6495900 -0.006546625 -0.006546625 2.9899973e-07 1.4043537e-06 7.1495684e-07 -1.2223113e-06 -0.006546625 0 6496000 -0.0065466263 -0.0065466263 2.9462769e-07 1.3847524e-06 7.0498142e-07 -1.2058507e-06 -0.0065466263 0 6496100 -0.0065466276 -0.0065466276 2.9035818e-07 1.3656026e-06 6.9523563e-07 -1.1897637e-06 -0.0065466276 0 6496200 -0.0065466289 -0.0065466289 2.8618835e-07 1.3468911e-06 6.8571279e-07 -1.1740388e-06 -0.0065466289 0 6496300 -0.0065466302 -0.0065466302 2.8211549e-07 1.3286051e-06 6.7640646e-07 -1.1586651e-06 -0.0065466302 0 6496400 -0.0065466314 -0.0065466314 2.7813691e-07 1.3107324e-06 6.6731037e-07 -1.143632e-06 -0.0065466314 0 6496500 -0.0065466327 -0.0065466327 2.7425005e-07 1.2932609e-06 6.584185e-07 -1.1289293e-06 -0.0065466327 0 6496600 -0.0065466339 -0.0065466339 2.7045236e-07 1.2761792e-06 6.4972501e-07 -1.1145472e-06 -0.0065466339 0 6496700 -0.0065466352 -0.0065466352 2.6674143e-07 1.2594762e-06 6.4122424e-07 -1.1004761e-06 -0.0065466352 0 6496800 -0.0065466364 -0.0065466364 2.6311486e-07 1.2431409e-06 6.3291072e-07 -1.0867071e-06 -0.0065466364 0 6496900 -0.0065466376 -0.0065466376 2.5957037e-07 1.2271631e-06 6.2477917e-07 -1.0732312e-06 -0.0065466376 0 6497000 -0.0065466388 -0.0065466388 2.561057e-07 1.2115326e-06 6.1682444e-07 -1.0600399e-06 -0.0065466388 0 6497100 -0.0065466399 -0.0065466399 2.5271868e-07 1.1962396e-06 6.090416e-07 -1.0471252e-06 -0.0065466399 0 6497200 -0.0065466411 -0.0065466411 2.494072e-07 1.1812747e-06 6.0142584e-07 -1.0344789e-06 -0.0065466411 0 6497300 -0.0065466423 -0.0065466423 2.4616919e-07 1.1666287e-06 5.9397249e-07 -1.0220936e-06 -0.0065466423 0 6497359 -0.0065466429 -0.0065466429 2.4429243e-07 1.1581336e-06 5.8964939e-07 -1.0149057e-06 -0.0065466429 0 Loop time of 43.7806 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654633412456 -0.00654664291386 -0.00654664292526 Force two-norm initial, final = 3.93849e-05 3.37583e-06 Force max component initial, final = 3.72174e-05 8.16748e-07 Final line search alpha, max atom move = 1 8.16748e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.477 | 39.477 | 39.477 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0953 | 1.0953 | 1.0953 | 0.0 | 2.50 Output | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.05 Modify | 0.047556 | 0.047556 | 0.047556 | 0.0 | 0.11 Other | | 3.141 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6497359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6497359 -0.006544263 -0.006544263 0.00333417 -0.0026860703 0.0011979959 0.011490584 -0.006544263 0 6497400 -0.0065442718 -0.0065442718 1.1477422e-05 -0.00031824462 1.4738102e-05 0.00033793878 -0.0065442718 0 6497500 -0.0065442785 -0.0065442785 1.4157809e-06 7.0802701e-06 3.5892223e-06 -6.4221498e-06 -0.0065442785 0 6497600 -0.0065442849 -0.0065442849 1.3893167e-06 7.3920881e-06 3.111356e-06 -6.335494e-06 -0.0065442849 0 6497700 -0.0065442911 -0.0065442911 1.3632451e-06 7.1892569e-06 3.0267016e-06 -6.1262231e-06 -0.0065442911 0 6497800 -0.006544297 -0.006544297 1.3372269e-06 6.9921714e-06 2.9460051e-06 -5.9264958e-06 -0.006544297 0 6497900 -0.0065443026 -0.0065443026 1.3113163e-06 6.8018411e-06 2.8679295e-06 -5.7358218e-06 -0.0065443026 0 6498000 -0.0065443081 -0.0065443081 1.2855613e-06 6.6180109e-06 2.7923814e-06 -5.5537082e-06 -0.0065443081 0 6498100 -0.0065443133 -0.0065443133 1.2600048e-06 6.4404329e-06 2.7192737e-06 -5.3796922e-06 -0.0065443133 0 6498200 -0.0065443184 -0.0065443184 1.2346841e-06 6.2688697e-06 2.6485223e-06 -5.2133397e-06 -0.0065443184 0 6498300 -0.0065443232 -0.0065443232 1.2096323e-06 6.1030937e-06 2.5800461e-06 -5.0542429e-06 -0.0065443232 0 6498400 -0.0065443279 -0.0065443279 1.1848782e-06 5.9428867e-06 2.5137668e-06 -4.9020188e-06 -0.0065443279 0 6498500 -0.0065443324 -0.0065443324 1.1604468e-06 5.7880393e-06 2.4496087e-06 -4.7563075e-06 -0.0065443324 0 6498600 -0.0065443368 -0.0065443368 1.1363597e-06 5.6383509e-06 2.3874988e-06 -4.6167707e-06 -0.0065443368 0 6498700 -0.006544341 -0.006544341 1.1126351e-06 5.4936289e-06 2.3273667e-06 -4.4830901e-06 -0.006544341 0 6498800 -0.0065443451 -0.0065443451 1.0892888e-06 5.3536885e-06 2.2691442e-06 -4.3549663e-06 -0.0065443451 0 6498900 -0.0065443491 -0.0065443491 1.0663337e-06 5.2183526e-06 2.2127658e-06 -4.2321174e-06 -0.0065443491 0 6499000 -0.0065443529 -0.0065443529 1.0437804e-06 5.0874511e-06 2.1581682e-06 -4.114278e-06 -0.0065443529 0 6499100 -0.0065443566 -0.0065443566 1.0216375e-06 4.9608206e-06 2.1052901e-06 -4.0011981e-06 -0.0065443566 0 6499200 -0.0065443602 -0.0065443602 9.9991164e-07 4.8383044e-06 2.0540725e-06 -3.8926421e-06 -0.0065443602 0 6499300 -0.0065443638 -0.0065443638 9.7860769e-07 4.7197521e-06 2.0044587e-06 -3.7883877e-06 -0.0065443638 0 6499400 -0.0065443672 -0.0065443672 9.5772907e-07 4.6050191e-06 1.9563936e-06 -3.6882254e-06 -0.0065443672 0 6499500 -0.0065443705 -0.0065443705 9.3727776e-07 4.4939666e-06 1.9098242e-06 -3.5919575e-06 -0.0065443705 0 6499600 -0.0065443737 -0.0065443737 9.1725451e-07 4.3864613e-06 1.8646996e-06 -3.4993973e-06 -0.0065443737 0 6499700 -0.0065443768 -0.0065443768 8.9765896e-07 4.2823752e-06 1.8209702e-06 -3.4103685e-06 -0.0065443768 0 6499800 -0.0065443799 -0.0065443799 8.7848976e-07 4.1815852e-06 1.7785887e-06 -3.3247046e-06 -0.0065443799 0 6499900 -0.0065443829 -0.0065443829 8.5974466e-07 4.083973e-06 1.737509e-06 -3.2422481e-06 -0.0065443829 0 6500000 -0.0065443858 -0.0065443858 8.4142065e-07 3.9894251e-06 1.697687e-06 -3.1628502e-06 -0.0065443858 0 6500100 -0.0065443886 -0.0065443886 8.2351402e-07 3.8978322e-06 1.6590799e-06 -3.08637e-06 -0.0065443886 0 6500200 -0.0065443914 -0.0065443914 8.0602047e-07 3.8090894e-06 1.6216465e-06 -3.0126744e-06 -0.0065443914 0 6500300 -0.0065443941 -0.0065443941 7.8893514e-07 3.7230956e-06 1.5853471e-06 -2.9416373e-06 -0.0065443941 0 6500400 -0.0065443967 -0.0065443967 7.7225272e-07 3.6397539e-06 1.5501433e-06 -2.8731391e-06 -0.0065443967 0 6500500 -0.0065443993 -0.0065443993 7.5596753e-07 3.5589709e-06 1.5159983e-06 -2.8070666e-06 -0.0065443993 0 6500600 -0.0065444018 -0.0065444018 7.4007348e-07 3.4806568e-06 1.4828763e-06 -2.7433127e-06 -0.0065444018 0 6500700 -0.0065444043 -0.0065444043 7.2456426e-07 3.4047254e-06 1.4507429e-06 -2.6817755e-06 -0.0065444043 0 6500800 -0.0065444067 -0.0065444067 7.0943327e-07 3.3310935e-06 1.4195649e-06 -2.6223587e-06 -0.0065444067 0 6500900 -0.0065444091 -0.0065444091 6.9467374e-07 3.2596813e-06 1.3893104e-06 -2.5649705e-06 -0.0065444091 0 6501000 -0.0065444114 -0.0065444114 6.802787e-07 3.1904119e-06 1.3599484e-06 -2.5095242e-06 -0.0065444114 0 6501100 -0.0065444137 -0.0065444137 6.6624109e-07 3.1232113e-06 1.3314492e-06 -2.4559372e-06 -0.0065444137 0 6501200 -0.006544416 -0.006544416 6.5255372e-07 3.0580082e-06 1.303784e-06 -2.4041311e-06 -0.006544416 0 6501300 -0.0065444182 -0.0065444182 6.3920935e-07 2.9947342e-06 1.2769251e-06 -2.3540313e-06 -0.0065444182 0 6501400 -0.0065444203 -0.0065444203 6.2620069e-07 2.9333233e-06 1.2508457e-06 -2.3055669e-06 -0.0065444203 0 6501500 -0.0065444225 -0.0065444225 6.1352043e-07 2.873712e-06 1.2255201e-06 -2.2586707e-06 -0.0065444225 0 6501600 -0.0065444246 -0.0065444246 6.0116128e-07 2.8158391e-06 1.2009232e-06 -2.2132784e-06 -0.0065444246 0 6501700 -0.0065444266 -0.0065444266 5.8911592e-07 2.7596457e-06 1.1770312e-06 -2.1693291e-06 -0.0065444266 0 6501800 -0.0065444286 -0.0065444286 5.7737712e-07 2.7050751e-06 1.1538209e-06 -2.1267646e-06 -0.0065444286 0 6501900 -0.0065444306 -0.0065444306 5.6593764e-07 2.6520728e-06 1.1312698e-06 -2.0855296e-06 -0.0065444306 0 6502000 -0.0065444326 -0.0065444326 5.5479033e-07 2.600586e-06 1.1093563e-06 -2.0455714e-06 -0.0065444326 0 6502100 -0.0065444345 -0.0065444345 5.4392814e-07 2.5505642e-06 1.0880598e-06 -2.0068396e-06 -0.0065444345 0 6502200 -0.0065444364 -0.0065444364 5.3334406e-07 2.5019585e-06 1.06736e-06 -1.9692864e-06 -0.0065444364 0 6502300 -0.0065444382 -0.0065444382 5.2303117e-07 2.4547218e-06 1.0472376e-06 -1.932866e-06 -0.0065444382 0 6502400 -0.0065444401 -0.0065444401 5.1298268e-07 2.4088089e-06 1.0276739e-06 -1.8975348e-06 -0.0065444401 0 6502500 -0.0065444419 -0.0065444419 5.0319186e-07 2.364176e-06 1.0086508e-06 -1.8632512e-06 -0.0065444419 0 6502600 -0.0065444437 -0.0065444437 4.9365213e-07 2.320781e-06 9.901508e-07 -1.8299754e-06 -0.0065444437 0 6502700 -0.0065444454 -0.0065444454 4.84357e-07 2.2785833e-06 9.7215717e-07 -1.7976695e-06 -0.0065444454 0 6502800 -0.0065444471 -0.0065444471 4.7530013e-07 2.2375439e-06 9.5465364e-07 -1.7662972e-06 -0.0065444471 0 6502900 -0.0065444489 -0.0065444489 4.6647524e-07 2.1976249e-06 9.3762452e-07 -1.7358237e-06 -0.0065444489 0 6503000 -0.0065444505 -0.0065444505 4.5787622e-07 2.1587901e-06 9.2105465e-07 -1.7062161e-06 -0.0065444505 0 6503100 -0.0065444522 -0.0065444522 4.4949707e-07 2.1210043e-06 9.0492945e-07 -1.6774425e-06 -0.0065444522 0 6503200 -0.0065444538 -0.0065444538 4.4133194e-07 2.0842336e-06 8.8923481e-07 -1.6494727e-06 -0.0065444538 0 6503300 -0.0065444555 -0.0065444555 4.3337505e-07 2.0484456e-06 8.7395708e-07 -1.6222776e-06 -0.0065444555 0 6503400 -0.0065444571 -0.0065444571 4.2562082e-07 2.0136087e-06 8.5908313e-07 -1.5958294e-06 -0.0065444571 0 6503500 -0.0065444586 -0.0065444586 4.1806374e-07 1.9796926e-06 8.4460024e-07 -1.5701016e-06 -0.0065444586 0 6503600 -0.0065444602 -0.0065444602 4.1069845e-07 1.9466679e-06 8.3049615e-07 -1.5450687e-06 -0.0065444602 0 6503700 -0.0065444617 -0.0065444617 4.0351973e-07 1.9145065e-06 8.1675902e-07 -1.5207063e-06 -0.0065444617 0 6503800 -0.0065444633 -0.0065444633 3.9652246e-07 1.883181e-06 8.0337738e-07 -1.496991e-06 -0.0065444633 0 6503900 -0.0065444648 -0.0065444648 3.8970166e-07 1.8526652e-06 7.9034021e-07 -1.4739004e-06 -0.0065444648 0 6504000 -0.0065444663 -0.0065444663 3.8305249e-07 1.8229336e-06 7.7763682e-07 -1.4514129e-06 -0.0065444663 0 6504100 -0.0065444677 -0.0065444677 3.7657017e-07 1.7939617e-06 7.6525689e-07 -1.4295081e-06 -0.0065444677 0 6504200 -0.0065444692 -0.0065444692 3.7025014e-07 1.7657259e-06 7.5319048e-07 -1.408166e-06 -0.0065444692 0 6504300 -0.0065444706 -0.0065444706 3.6408786e-07 1.7382034e-06 7.4142793e-07 -1.3873677e-06 -0.0065444706 0 6504400 -0.006544472 -0.006544472 3.5807897e-07 1.711372e-06 7.2995996e-07 -1.367095e-06 -0.006544472 0 6504500 -0.0065444734 -0.0065444734 3.5221921e-07 1.6852104e-06 7.1877759e-07 -1.3473304e-06 -0.0065444734 0 6504600 -0.0065444748 -0.0065444748 3.4650443e-07 1.6596982e-06 7.0787212e-07 -1.3280571e-06 -0.0065444748 0 6504700 -0.0065444762 -0.0065444762 3.4093057e-07 1.6348155e-06 6.9723516e-07 -1.3092589e-06 -0.0065444762 0 6504800 -0.0065444776 -0.0065444776 3.3549374e-07 1.610543e-06 6.868586e-07 -1.2909203e-06 -0.0065444776 0 6504900 -0.0065444789 -0.0065444789 3.301901e-07 1.5868622e-06 6.767346e-07 -1.2730265e-06 -0.0065444789 0 6505000 -0.0065444802 -0.0065444802 3.2501592e-07 1.5637553e-06 6.668556e-07 -1.2555631e-06 -0.0065444802 0 6505100 -0.0065444816 -0.0065444816 3.1996761e-07 1.5412049e-06 6.5721423e-07 -1.2385163e-06 -0.0065444816 0 6505200 -0.0065444829 -0.0065444829 3.1504165e-07 1.5191943e-06 6.4780346e-07 -1.2218728e-06 -0.0065444829 0 6505300 -0.0065444841 -0.0065444841 3.1023462e-07 1.4977074e-06 6.3861641e-07 -1.2056199e-06 -0.0065444841 0 6505400 -0.0065444854 -0.0065444854 3.055432e-07 1.4767286e-06 6.2964646e-07 -1.1897454e-06 -0.0065444854 0 6505500 -0.0065444867 -0.0065444867 3.0096417e-07 1.4562427e-06 6.2088722e-07 -1.1742374e-06 -0.0065444867 0 6505600 -0.0065444879 -0.0065444879 2.964944e-07 1.4362353e-06 6.1233249e-07 -1.1590846e-06 -0.0065444879 0 6505700 -0.0065444892 -0.0065444892 2.9213084e-07 1.4166922e-06 6.0397628e-07 -1.144276e-06 -0.0065444892 0 6505800 -0.0065444904 -0.0065444904 2.8787054e-07 1.3975998e-06 5.9581282e-07 -1.129801e-06 -0.0065444904 0 6505900 -0.0065444916 -0.0065444916 2.8371061e-07 1.3789449e-06 5.8783647e-07 -1.1156495e-06 -0.0065444916 0 6506000 -0.0065444928 -0.0065444928 2.7964829e-07 1.3607148e-06 5.8004185e-07 -1.1018118e-06 -0.0065444928 0 6506100 -0.006544494 -0.006544494 2.7568083e-07 1.3428971e-06 5.7242369e-07 -1.0882783e-06 -0.006544494 0 6506200 -0.0065444952 -0.0065444952 2.7180564e-07 1.32548e-06 5.6497694e-07 -1.0750401e-06 -0.0065444952 0 6506300 -0.0065444964 -0.0065444964 2.6802013e-07 1.308452e-06 5.5769667e-07 -1.0620882e-06 -0.0065444964 0 6506400 -0.0065444975 -0.0065444975 2.6432185e-07 1.2918018e-06 5.5057815e-07 -1.0494144e-06 -0.0065444975 0 6506500 -0.0065444987 -0.0065444987 2.6070837e-07 1.2755187e-06 5.4361678e-07 -1.0370103e-06 -0.0065444987 0 6506600 -0.0065444998 -0.0065444998 2.5717735e-07 1.2595922e-06 5.3680808e-07 -1.0248683e-06 -0.0065444998 0 6506700 -0.006544501 -0.006544501 2.5372654e-07 1.2440124e-06 5.301478e-07 -1.0129805e-06 -0.006544501 0 6506800 -0.0065445021 -0.0065445021 2.5035373e-07 1.2287693e-06 5.2363174e-07 -1.0013398e-06 -0.0065445021 0 6506900 -0.0065445032 -0.0065445032 2.4705676e-07 1.2138536e-06 5.1725587e-07 -9.8993913e-07 -0.0065445032 0 6507000 -0.0065445043 -0.0065445043 2.4383358e-07 1.199256e-06 5.1101628e-07 -9.7877155e-07 -0.0065445043 0 6507100 -0.0065445054 -0.0065445054 2.4068217e-07 1.1849678e-06 5.049092e-07 -9.6783052e-07 -0.0065445054 0 6507200 -0.0065445065 -0.0065445065 2.3760055e-07 1.1709804e-06 4.9893094e-07 -9.5710969e-07 -0.0065445065 0 6507300 -0.0065445075 -0.0065445075 2.3458684e-07 1.1572854e-06 4.9307799e-07 -9.4660288e-07 -0.0065445075 0 6507359 -0.0065445082 -0.0065445082 2.3283987e-07 1.1493393e-06 4.8968213e-07 -9.4050183e-07 -0.0065445082 0 Loop time of 43.7968 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654426301488 -0.00654450814566 -0.00654450815628 Force two-norm initial, final = 3.24834e-05 3.25867e-06 Force max component initial, final = 3.03914e-05 7.52825e-07 Final line search alpha, max atom move = 1 7.52825e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.56 | 39.56 | 39.56 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86758 | 0.86758 | 0.86758 | 0.0 | 1.98 Output | 0.0034173 | 0.0034173 | 0.0034173 | 0.0 | 0.01 Modify | 0.051573 | 0.051573 | 0.051573 | 0.0 | 0.12 Other | | 3.314 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6507359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6507359 -0.0065424091 -0.0065424091 0.0029978646 -0.0013918131 0.00095511182 0.0094302951 -0.0065424091 0 6507400 -0.0065424148 -0.0065424148 1.0255687e-05 -0.00021671594 -2.0008155e-05 0.00026749116 -0.0065424148 0 6507500 -0.0065424194 -0.0065424194 1.288337e-06 6.1066911e-06 2.6416272e-06 -4.8833071e-06 -0.0065424194 0 6507600 -0.0065424238 -0.0065424238 1.2610906e-06 6.2565984e-06 2.3614064e-06 -4.8347331e-06 -0.0065424238 0 6507700 -0.0065424281 -0.0065424281 1.2344907e-06 6.0915824e-06 2.2998253e-06 -4.6879357e-06 -0.0065424281 0 6507800 -0.0065424322 -0.0065424322 1.2082855e-06 5.9313674e-06 2.2409115e-06 -4.5474223e-06 -0.0065424322 0 6507900 -0.0065424362 -0.0065424362 1.1824934e-06 5.7765038e-06 2.1838716e-06 -4.4128951e-06 -0.0065424362 0 6508000 -0.00654244 -0.00654244 1.1571296e-06 5.626794e-06 2.1286403e-06 -4.2840456e-06 -0.00654244 0 6508100 -0.0065424437 -0.0065424437 1.1322064e-06 5.4820466e-06 2.075156e-06 -4.1605834e-06 -0.0065424437 0 6508200 -0.0065424473 -0.0065424473 1.1077342e-06 5.342078e-06 2.0233596e-06 -4.0422351e-06 -0.0065424473 0 6508300 -0.0065424508 -0.0065424508 1.0837208e-06 5.2067117e-06 1.9731938e-06 -3.9287432e-06 -0.0065424508 0 6508400 -0.0065424541 -0.0065424541 1.0601722e-06 5.0757786e-06 1.9246034e-06 -3.8198653e-06 -0.0065424541 0 6508500 -0.0065424574 -0.0065424574 1.0370928e-06 4.9491161e-06 1.8775349e-06 -3.7153726e-06 -0.0065424574 0 6508600 -0.0065424606 -0.0065424606 1.0144851e-06 4.8265681e-06 1.8319369e-06 -3.6150497e-06 -0.0065424606 0 6508700 -0.0065424637 -0.0065424637 9.9235039e-07 4.7079848e-06 1.7877594e-06 -3.518693e-06 -0.0065424637 0 6508800 -0.0065424667 -0.0065424667 9.7068864e-07 4.5932222e-06 1.7449544e-06 -3.4261108e-06 -0.0065424667 0 6508900 -0.0065424696 -0.0065424696 9.4949867e-07 4.4821421e-06 1.7034756e-06 -3.3371217e-06 -0.0065424696 0 6509000 -0.0065424724 -0.0065424724 9.287783e-07 4.3746116e-06 1.6632781e-06 -3.2515548e-06 -0.0065424724 0 6509100 -0.0065424752 -0.0065424752 9.0852445e-07 4.2705031e-06 1.6243186e-06 -3.1692483e-06 -0.0065424752 0 6509200 -0.0065424779 -0.0065424779 8.8873324e-07 4.1696937e-06 1.5865553e-06 -3.0900493e-06 -0.0065424779 0 6509300 -0.0065424805 -0.0065424805 8.694001e-07 4.0720657e-06 1.549948e-06 -3.0138134e-06 -0.0065424805 0 6509400 -0.0065424831 -0.0065424831 8.5051984e-07 3.9775056e-06 1.5144578e-06 -2.9404039e-06 -0.0065424831 0 6509500 -0.0065424856 -0.0065424856 8.3208675e-07 3.8859046e-06 1.480047e-06 -2.8696913e-06 -0.0065424856 0 6509600 -0.0065424881 -0.0065424881 8.1409462e-07 3.7971577e-06 1.4466794e-06 -2.8015532e-06 -0.0065424881 0 6509700 -0.0065424905 -0.0065424905 7.9653687e-07 3.7111643e-06 1.41432e-06 -2.7358737e-06 -0.0065424905 0 6509800 -0.0065424928 -0.0065424928 7.7940661e-07 3.6278274e-06 1.382935e-06 -2.6725426e-06 -0.0065424928 0 6509900 -0.0065424951 -0.0065424951 7.6269658e-07 3.5470539e-06 1.3524919e-06 -2.611456e-06 -0.0065424951 0 6510000 -0.0065424973 -0.0065424973 7.4639936e-07 3.468754e-06 1.3229591e-06 -2.552515e-06 -0.0065424973 0 6510100 -0.0065424995 -0.0065424995 7.305073e-07 3.3928416e-06 1.2943063e-06 -2.495626e-06 -0.0065424995 0 6510200 -0.0065425017 -0.0065425017 7.1501261e-07 3.3192335e-06 1.2665042e-06 -2.4406999e-06 -0.0065425017 0 6510300 -0.0065425038 -0.0065425038 6.9990737e-07 3.24785e-06 1.2395245e-06 -2.3876524e-06 -0.0065425038 0 6510400 -0.0065425059 -0.0065425059 6.8518357e-07 3.1786142e-06 1.2133398e-06 -2.3364033e-06 -0.0065425059 0 6510500 -0.0065425079 -0.0065425079 6.7083316e-07 3.111452e-06 1.1879239e-06 -2.2868764e-06 -0.0065425079 0 6510600 -0.0065425099 -0.0065425099 6.5684806e-07 3.0462924e-06 1.1632513e-06 -2.2389995e-06 -0.0065425099 0 6510700 -0.0065425119 -0.0065425119 6.4322014e-07 2.9830666e-06 1.1392974e-06 -2.1927036e-06 -0.0065425119 0 6510800 -0.0065425138 -0.0065425138 6.2994135e-07 2.9217088e-06 1.1160386e-06 -2.1479234e-06 -0.0065425138 0 6510900 -0.0065425157 -0.0065425157 6.1700362e-07 2.8621554e-06 1.093452e-06 -2.1045965e-06 -0.0065425157 0 6511000 -0.0065425176 -0.0065425176 6.0439895e-07 2.8043451e-06 1.0715155e-06 -2.0626637e-06 -0.0065425176 0 6511100 -0.0065425195 -0.0065425195 5.9211938e-07 2.7482189e-06 1.0502078e-06 -2.0220685e-06 -0.0065425195 0 6511200 -0.0065425213 -0.0065425213 5.8015707e-07 2.6937203e-06 1.0295083e-06 -1.9827573e-06 -0.0065425213 0 6511300 -0.006542523 -0.006542523 5.6850421e-07 2.6407943e-06 1.0093972e-06 -1.9446789e-06 -0.006542523 0 6511400 -0.0065425248 -0.0065425248 5.5715315e-07 2.5893883e-06 9.898554e-07 -1.9077843e-06 -0.0065425248 0 6511500 -0.0065425265 -0.0065425265 5.4609628e-07 2.5394516e-06 9.7086431e-07 -1.8720271e-06 -0.0065425265 0 6511600 -0.0065425282 -0.0065425282 5.3532615e-07 2.4909353e-06 9.5240609e-07 -1.8373629e-06 -0.0065425282 0 6511700 -0.0065425299 -0.0065425299 5.2483541e-07 2.4437921e-06 9.3446352e-07 -1.8037494e-06 -0.0065425299 0 6511800 -0.0065425316 -0.0065425316 5.1461683e-07 2.3979767e-06 9.1701992e-07 -1.7711462e-06 -0.0065425316 0 6511900 -0.0065425332 -0.0065425332 5.0466333e-07 2.3534453e-06 9.0005927e-07 -1.7395145e-06 -0.0065425332 0 6512000 -0.0065425348 -0.0065425348 4.9496794e-07 2.3101555e-06 8.8356604e-07 -1.7088178e-06 -0.0065425348 0 6512100 -0.0065425364 -0.0065425364 4.8552384e-07 2.2680669e-06 8.6752523e-07 -1.6790206e-06 -0.0065425364 0 6512200 -0.006542538 -0.006542538 4.7632435e-07 2.22714e-06 8.519224e-07 -1.6500893e-06 -0.006542538 0 6512300 -0.0065425395 -0.0065425395 4.673629e-07 2.1873371e-06 8.3674359e-07 -1.6219919e-06 -0.0065425395 0 6512400 -0.0065425411 -0.0065425411 4.586331e-07 2.1486216e-06 8.2197528e-07 -1.5946976e-06 -0.0065425411 0 6512500 -0.0065425426 -0.0065425426 4.5012868e-07 2.1109584e-06 8.0760448e-07 -1.5681769e-06 -0.0065425426 0 6512600 -0.0065425441 -0.0065425441 4.4184351e-07 2.0743136e-06 7.9361859e-07 -1.5424017e-06 -0.0065425441 0 6512700 -0.0065425455 -0.0065425455 4.3377162e-07 2.0386544e-06 7.8000548e-07 -1.517345e-06 -0.0065425455 0 6512800 -0.006542547 -0.006542547 4.2590715e-07 2.0039492e-06 7.6675341e-07 -1.4929811e-06 -0.006542547 0 6512900 -0.0065425485 -0.0065425485 4.1824442e-07 1.9701675e-06 7.5385105e-07 -1.4692853e-06 -0.0065425485 0 6513000 -0.0065425499 -0.0065425499 4.1077784e-07 1.93728e-06 7.4128744e-07 -1.4462339e-06 -0.0065425499 0 6513100 -0.0065425513 -0.0065425513 4.0350201e-07 1.9052582e-06 7.2905202e-07 -1.4238042e-06 -0.0065425513 0 6513200 -0.0065425527 -0.0065425527 3.9641163e-07 1.8740748e-06 7.1713457e-07 -1.4019745e-06 -0.0065425527 0 6513300 -0.0065425541 -0.0065425541 3.8950155e-07 1.8437035e-06 7.0552523e-07 -1.380724e-06 -0.0065425541 0 6513400 -0.0065425554 -0.0065425554 3.8276675e-07 1.8141185e-06 6.9421443e-07 -1.3600327e-06 -0.0065425554 0 6513500 -0.0065425568 -0.0065425568 3.7620234e-07 1.7852954e-06 6.83193e-07 -1.3398814e-06 -0.0065425568 0 6513600 -0.0065425581 -0.0065425581 3.6980355e-07 1.7572104e-06 6.7245202e-07 -1.3202518e-06 -0.0065425581 0 6513700 -0.0065425594 -0.0065425594 3.6356577e-07 1.7298405e-06 6.6198288e-07 -1.3011261e-06 -0.0065425594 0 6513800 -0.0065425607 -0.0065425607 3.5748446e-07 1.7031636e-06 6.5177728e-07 -1.2824875e-06 -0.0065425607 0 6513900 -0.006542562 -0.006542562 3.5155525e-07 1.6771582e-06 6.4182717e-07 -1.2643196e-06 -0.006542562 0 6514000 -0.0065425633 -0.0065425633 3.4577387e-07 1.6518037e-06 6.3212479e-07 -1.2466069e-06 -0.0065425633 0 6514100 -0.0065425646 -0.0065425646 3.4013617e-07 1.6270802e-06 6.2266264e-07 -1.2293343e-06 -0.0065425646 0 6514200 -0.0065425658 -0.0065425658 3.3463812e-07 1.6029683e-06 6.1343346e-07 -1.2124874e-06 -0.0065425658 0 6514300 -0.0065425671 -0.0065425671 3.2927577e-07 1.5794495e-06 6.0443022e-07 -1.1960524e-06 -0.0065425671 0 6514400 -0.0065425683 -0.0065425683 3.2404534e-07 1.5565057e-06 5.9564617e-07 -1.1800158e-06 -0.0065425683 0 6514500 -0.0065425695 -0.0065425695 3.1894311e-07 1.5341195e-06 5.8707472e-07 -1.1643649e-06 -0.0065425695 0 6514600 -0.0065425708 -0.0065425708 3.1396547e-07 1.5122742e-06 5.7870956e-07 -1.1490874e-06 -0.0065425708 0 6514700 -0.006542572 -0.006542572 3.0910893e-07 1.4909535e-06 5.7054454e-07 -1.1341713e-06 -0.006542572 0 6514800 -0.0065425731 -0.0065425731 3.0437009e-07 1.4701418e-06 5.6257375e-07 -1.1196053e-06 -0.0065425731 0 6514900 -0.0065425743 -0.0065425743 2.9974564e-07 1.4498238e-06 5.5479143e-07 -1.1053783e-06 -0.0065425743 0 6515000 -0.0065425755 -0.0065425755 2.9523238e-07 1.429985e-06 5.4719205e-07 -1.0914799e-06 -0.0065425755 0 6515100 -0.0065425766 -0.0065425766 2.908272e-07 1.410611e-06 5.3977026e-07 -1.0778997e-06 -0.0065425766 0 6515200 -0.0065425778 -0.0065425778 2.8652707e-07 1.3916884e-06 5.3252085e-07 -1.064628e-06 -0.0065425778 0 6515300 -0.0065425789 -0.0065425789 2.8232904e-07 1.3732037e-06 5.2543882e-07 -1.0516554e-06 -0.0065425789 0 6515400 -0.0065425801 -0.0065425801 2.7823027e-07 1.3551442e-06 5.1851929e-07 -1.0389726e-06 -0.0065425801 0 6515500 -0.0065425812 -0.0065425812 2.7422799e-07 1.3374974e-06 5.1175758e-07 -1.0265711e-06 -0.0065425812 0 6515600 -0.0065425823 -0.0065425823 2.7031951e-07 1.3202516e-06 5.0514915e-07 -1.0144422e-06 -0.0065425823 0 6515700 -0.0065425834 -0.0065425834 2.6650222e-07 1.3033949e-06 4.9868959e-07 -1.0025778e-06 -0.0065425834 0 6515800 -0.0065425845 -0.0065425845 2.627736e-07 1.2869163e-06 4.9237464e-07 -9.909701e-07 -0.0065425845 0 6515900 -0.0065425856 -0.0065425856 2.5913117e-07 1.2708048e-06 4.8620018e-07 -9.7961148e-07 -0.0065425856 0 6516000 -0.0065425866 -0.0065425866 2.5557256e-07 1.25505e-06 4.8016224e-07 -9.6849461e-07 -0.0065425866 0 6516100 -0.0065425877 -0.0065425877 2.5209543e-07 1.2396418e-06 4.7425694e-07 -9.5761243e-07 -0.0065425877 0 6516200 -0.0065425887 -0.0065425887 2.4869756e-07 1.2245703e-06 4.6848056e-07 -9.4695813e-07 -0.0065425887 0 6516300 -0.0065425898 -0.0065425898 2.4537675e-07 1.2098259e-06 4.6282946e-07 -9.3652514e-07 -0.0065425898 0 6516400 -0.0065425908 -0.0065425908 2.421309e-07 1.1953996e-06 4.5730017e-07 -9.263071e-07 -0.0065425908 0 6516500 -0.0065425919 -0.0065425919 2.3895793e-07 1.1812824e-06 4.5188927e-07 -9.1629788e-07 -0.0065425919 0 6516600 -0.0065425929 -0.0065425929 2.3585587e-07 1.1674656e-06 4.465935e-07 -9.0649154e-07 -0.0065425929 0 6516700 -0.0065425939 -0.0065425939 2.3282275e-07 1.153941e-06 4.4140964e-07 -8.9688241e-07 -0.0065425939 0 6516800 -0.0065425949 -0.0065425949 2.2985673e-07 1.1407005e-06 4.3633464e-07 -8.8746492e-07 -0.0065425949 0 6516900 -0.0065425959 -0.0065425959 2.2695596e-07 1.1277361e-06 4.3136552e-07 -8.7823375e-07 -0.0065425959 0 6517000 -0.0065425969 -0.0065425969 2.2411868e-07 1.1150404e-06 4.2649937e-07 -8.6918373e-07 -0.0065425969 0 6517100 -0.0065425979 -0.0065425979 2.2134318e-07 1.102606e-06 4.217334e-07 -8.6030988e-07 -0.0065425979 0 6517200 -0.0065425989 -0.0065425989 2.1862778e-07 1.0904258e-06 4.170649e-07 -8.5160738e-07 -0.0065425989 0 6517300 -0.0065425998 -0.0065425998 2.1597087e-07 1.0784929e-06 4.1249124e-07 -8.4307157e-07 -0.0065425998 0 6517359 -0.0065426004 -0.0065426004 2.1443008e-07 1.0715658e-06 4.0983623e-07 -8.381118e-07 -0.0065426004 0 Loop time of 43.7492 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065424090672 -0.00654260039956 -0.00654260040919 Force two-norm initial, final = 2.62826e-05 3.10317e-06 Force max component initial, final = 2.49483e-05 6.82808e-07 Final line search alpha, max atom move = 1 6.82808e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.523 | 39.523 | 39.523 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91243 | 0.91243 | 0.91243 | 0.0 | 2.09 Output | 0.023696 | 0.023696 | 0.023696 | 0.0 | 0.05 Modify | 0.031256 | 0.031256 | 0.031256 | 0.0 | 0.07 Other | | 3.259 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6517359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6517359 -0.0065412769 -0.0065412769 0.0019072586 -0.0012337691 0.00061958042 0.0063359645 -0.0065412769 0 6517400 -0.0065412798 -0.0065412798 6.7394697e-06 -0.00015971665 -3.7441008e-06 0.00018367916 -0.0065412798 0 6517500 -0.0065412825 -0.0065412825 1.000242e-06 4.3813435e-06 1.8098719e-06 -3.1904893e-06 -0.0065412825 0 6517600 -0.0065412851 -0.0065412851 9.7773057e-07 4.5154808e-06 1.5911811e-06 -3.1734702e-06 -0.0065412851 0 6517700 -0.0065412876 -0.0065412876 9.558602e-07 4.404439e-06 1.5519122e-06 -3.0887707e-06 -0.0065412876 0 6517800 -0.00654129 -0.00654129 9.344825e-07 4.2963917e-06 1.5144284e-06 -3.0073726e-06 -0.00654129 0 6517900 -0.0065412924 -0.0065412924 9.1359399e-07 4.1918105e-06 1.4781069e-06 -2.9291355e-06 -0.0065412924 0 6518000 -0.0065412947 -0.0065412947 8.9319024e-07 4.090573e-06 1.4429075e-06 -2.8539097e-06 -0.0065412947 0 6518100 -0.006541297 -0.006541297 8.7326612e-07 3.9925597e-06 1.4087924e-06 -2.7815538e-06 -0.006541297 0 6518200 -0.0065412992 -0.0065412992 8.5381587e-07 3.8976559e-06 1.3757256e-06 -2.7119339e-06 -0.0065412992 0 6518300 -0.0065413014 -0.0065413014 8.3483323e-07 3.8057512e-06 1.3436721e-06 -2.6449235e-06 -0.0065413014 0 6518400 -0.0065413035 -0.0065413035 8.1631145e-07 3.7167394e-06 1.3125979e-06 -2.580403e-06 -0.0065413035 0 6518500 -0.0065413055 -0.0065413055 7.9824344e-07 3.6305186e-06 1.2824705e-06 -2.5182587e-06 -0.0065413055 0 6518600 -0.0065413075 -0.0065413075 7.8062172e-07 3.5469903e-06 1.2532583e-06 -2.4583835e-06 -0.0065413075 0 6518700 -0.0065413095 -0.0065413095 7.6343859e-07 3.4660602e-06 1.2249309e-06 -2.4006753e-06 -0.0065413095 0 6518800 -0.0065413114 -0.0065413114 7.4668607e-07 3.3876373e-06 1.1974589e-06 -2.345038e-06 -0.0065413114 0 6518900 -0.0065413133 -0.0065413133 7.3035601e-07 3.3116341e-06 1.1708138e-06 -2.2913798e-06 -0.0065413133 0 6519000 -0.0065413151 -0.0065413151 7.1444013e-07 3.2379664e-06 1.1449682e-06 -2.2396142e-06 -0.0065413151 0 6519100 -0.0065413169 -0.0065413169 6.9893004e-07 3.1665533e-06 1.1198955e-06 -2.1896587e-06 -0.0065413169 0 6519200 -0.0065413187 -0.0065413187 6.8381725e-07 3.0973165e-06 1.0955703e-06 -2.1414351e-06 -0.0065413187 0 6519300 -0.0065413204 -0.0065413204 6.6909322e-07 3.0301812e-06 1.0719679e-06 -2.0948694e-06 -0.0065413204 0 6519400 -0.0065413221 -0.0065413221 6.5474944e-07 2.9650749e-06 1.0490642e-06 -2.0498908e-06 -0.0065413221 0 6519500 -0.0065413238 -0.0065413238 6.4077733e-07 2.9019281e-06 1.0268364e-06 -2.0064324e-06 -0.0065413238 0 6519600 -0.0065413255 -0.0065413255 6.2716838e-07 2.8406736e-06 1.0052621e-06 -1.9644306e-06 -0.0065413255 0 6519700 -0.0065413271 -0.0065413271 6.1391411e-07 2.781247e-06 9.843199e-07 -1.9238246e-06 -0.0065413271 0 6519800 -0.0065413287 -0.0065413287 6.0100608e-07 2.723586e-06 9.6398902e-07 -1.8845568e-06 -0.0065413287 0 6519900 -0.0065413302 -0.0065413302 5.8843596e-07 2.6676308e-06 9.4424945e-07 -1.8465724e-06 -0.0065413302 0 6520000 -0.0065413318 -0.0065413318 5.7619545e-07 2.6133236e-06 9.2508181e-07 -1.8098191e-06 -0.0065413318 0 6520100 -0.0065413333 -0.0065413333 5.6427641e-07 2.5606089e-06 9.0646747e-07 -1.7742472e-06 -0.0065413333 0 6520200 -0.0065413348 -0.0065413348 5.5267076e-07 2.5094331e-06 8.8838835e-07 -1.7398092e-06 -0.0065413348 0 6520300 -0.0065413363 -0.0065413363 5.4137053e-07 2.4597445e-06 8.7082704e-07 -1.7064599e-06 -0.0065413363 0 6520400 -0.0065413377 -0.0065413377 5.3036793e-07 2.4114934e-06 8.5376674e-07 -1.6741564e-06 -0.0065413377 0 6520500 -0.0065413392 -0.0065413392 5.1965523e-07 2.364632e-06 8.3719119e-07 -1.6428575e-06 -0.0065413392 0 6520600 -0.0065413406 -0.0065413406 5.0922487e-07 2.3191139e-06 8.2108471e-07 -1.612524e-06 -0.0065413406 0 6520700 -0.006541342 -0.006541342 4.9906943e-07 2.2748946e-06 8.0543214e-07 -1.5831185e-06 -0.006541342 0 6520800 -0.0065413434 -0.0065413434 4.8918159e-07 2.2319312e-06 7.9021886e-07 -1.5546053e-06 -0.0065413434 0 6520900 -0.0065413447 -0.0065413447 4.7955424e-07 2.1901823e-06 7.7543074e-07 -1.5269503e-06 -0.0065413447 0 6521000 -0.0065413461 -0.0065413461 4.7018037e-07 2.1496079e-06 7.6105412e-07 -1.5001209e-06 -0.0065413461 0 6521100 -0.0065413474 -0.0065413474 4.6105313e-07 2.1101696e-06 7.4707586e-07 -1.4740861e-06 -0.0065413474 0 6521200 -0.0065413487 -0.0065413487 4.5216582e-07 2.0718303e-06 7.3348317e-07 -1.448816e-06 -0.0065413487 0 6521300 -0.00654135 -0.00654135 4.4351189e-07 2.034554e-06 7.2026379e-07 -1.4242822e-06 -0.00654135 0 6521400 -0.0065413513 -0.0065413513 4.3508493e-07 1.9983064e-06 7.0740585e-07 -1.4004575e-06 -0.0065413513 0 6521500 -0.0065413526 -0.0065413526 4.2687869e-07 1.9630541e-06 6.9489785e-07 -1.3773159e-06 -0.0065413526 0 6521600 -0.0065413538 -0.0065413538 4.1888708e-07 1.9287649e-06 6.8272873e-07 -1.3548324e-06 -0.0065413538 0 6521700 -0.0065413551 -0.0065413551 4.1110413e-07 1.8954078e-06 6.7088776e-07 -1.3329832e-06 -0.0065413551 0 6521800 -0.0065413563 -0.0065413563 4.0352404e-07 1.862953e-06 6.5936462e-07 -1.3117455e-06 -0.0065413563 0 6521900 -0.0065413575 -0.0065413575 3.9614114e-07 1.8313715e-06 6.4814931e-07 -1.2910974e-06 -0.0065413575 0 6522000 -0.0065413587 -0.0065413587 3.8894992e-07 1.8006355e-06 6.3723218e-07 -1.2710179e-06 -0.0065413587 0 6522100 -0.0065413599 -0.0065413599 3.8194498e-07 1.7707181e-06 6.2660388e-07 -1.251487e-06 -0.0065413599 0 6522200 -0.0065413611 -0.0065413611 3.751211e-07 1.7415933e-06 6.1625541e-07 -1.2324854e-06 -0.0065413611 0 6522300 -0.0065413622 -0.0065413622 3.6847319e-07 1.7132361e-06 6.0617807e-07 -1.2139946e-06 -0.0065413622 0 6522400 -0.0065413634 -0.0065413634 3.6199625e-07 1.6856223e-06 5.9636343e-07 -1.195997e-06 -0.0065413634 0 6522500 -0.0065413645 -0.0065413645 3.5568548e-07 1.6587285e-06 5.8680336e-07 -1.1784755e-06 -0.0065413645 0 6522600 -0.0065413657 -0.0065413657 3.4953616e-07 1.6325323e-06 5.7749001e-07 -1.1614138e-06 -0.0065413657 0 6522700 -0.0065413668 -0.0065413668 3.4354373e-07 1.6070118e-06 5.6841577e-07 -1.1447964e-06 -0.0065413668 0 6522800 -0.0065413679 -0.0065413679 3.3770372e-07 1.582146e-06 5.5957329e-07 -1.1286081e-06 -0.0065413679 0 6522900 -0.006541369 -0.006541369 3.3201183e-07 1.5579146e-06 5.509555e-07 -1.1128346e-06 -0.006541369 0 6523000 -0.0065413701 -0.0065413701 3.2646384e-07 1.534298e-06 5.4255551e-07 -1.097462e-06 -0.0065413701 0 6523100 -0.0065413712 -0.0065413712 3.2105566e-07 1.5112772e-06 5.3436669e-07 -1.0824769e-06 -0.0065413712 0 6523200 -0.0065413722 -0.0065413722 3.1578333e-07 1.488834e-06 5.2638265e-07 -1.0678667e-06 -0.0065413722 0 6523300 -0.0065413733 -0.0065413733 3.1064299e-07 1.4669507e-06 5.1859718e-07 -1.0536189e-06 -0.0065413733 0 6523400 -0.0065413744 -0.0065413744 3.0563088e-07 1.4456101e-06 5.1100428e-07 -1.0397218e-06 -0.0065413744 0 6523500 -0.0065413754 -0.0065413754 3.0074337e-07 1.4247959e-06 5.0359816e-07 -1.0261639e-06 -0.0065413754 0 6523600 -0.0065413764 -0.0065413764 2.9597691e-07 1.404492e-06 4.9637321e-07 -1.0129345e-06 -0.0065413764 0 6523700 -0.0065413775 -0.0065413775 2.9132807e-07 1.384683e-06 4.8932402e-07 -1.0000228e-06 -0.0065413775 0 6523800 -0.0065413785 -0.0065413785 2.8679352e-07 1.365354e-06 4.8244535e-07 -9.8741881e-07 -0.0065413785 0 6523900 -0.0065413795 -0.0065413795 2.8237001e-07 1.3464907e-06 4.7573214e-07 -9.7511278e-07 -0.0065413795 0 6524000 -0.0065413805 -0.0065413805 2.780544e-07 1.3280791e-06 4.6917945e-07 -9.6309532e-07 -0.0065413805 0 6524100 -0.0065413815 -0.0065413815 2.7384363e-07 1.3101057e-06 4.6278257e-07 -9.5135737e-07 -0.0065413815 0 6524200 -0.0065413825 -0.0065413825 2.6973474e-07 1.2925576e-06 4.565369e-07 -9.3989026e-07 -0.0065413825 0 6524300 -0.0065413835 -0.0065413835 2.6572485e-07 1.2754221e-06 4.5043802e-07 -9.2868558e-07 -0.0065413835 0 6524400 -0.0065413844 -0.0065413844 2.6181117e-07 1.2586871e-06 4.4448162e-07 -9.1773525e-07 -0.0065413844 0 6524500 -0.0065413854 -0.0065413854 2.5799098e-07 1.2423409e-06 4.3866354e-07 -9.0703152e-07 -0.0065413854 0 6524600 -0.0065413864 -0.0065413864 2.5426167e-07 1.2263721e-06 4.3297978e-07 -8.9656683e-07 -0.0065413864 0 6524700 -0.0065413873 -0.0065413873 2.5062067e-07 1.2107696e-06 4.2742643e-07 -8.8633401e-07 -0.0065413873 0 6524800 -0.0065413883 -0.0065413883 2.470655e-07 1.1955228e-06 4.2199975e-07 -8.7632604e-07 -0.0065413883 0 6524900 -0.0065413892 -0.0065413892 2.4359376e-07 1.1806214e-06 4.1669607e-07 -8.6653622e-07 -0.0065413892 0 6525000 -0.0065413901 -0.0065413901 2.4020312e-07 1.1660555e-06 4.1151189e-07 -8.5695804e-07 -0.0065413901 0 6525100 -0.0065413911 -0.0065413911 2.3689132e-07 1.1518154e-06 4.0644378e-07 -8.4758525e-07 -0.0065413911 0 6525200 -0.006541392 -0.006541392 2.3365616e-07 1.1378919e-06 4.0148844e-07 -8.3841182e-07 -0.006541392 0 6525300 -0.0065413929 -0.0065413929 2.304955e-07 1.1242757e-06 3.9664268e-07 -8.2943191e-07 -0.0065413929 0 6525400 -0.0065413938 -0.0065413938 2.2740727e-07 1.1109583e-06 3.9190338e-07 -8.206399e-07 -0.0065413938 0 6525500 -0.0065413947 -0.0065413947 2.2438948e-07 1.0979312e-06 3.8726757e-07 -8.1203036e-07 -0.0065413947 0 6525600 -0.0065413956 -0.0065413956 2.2144017e-07 1.0851862e-06 3.8273234e-07 -8.0359803e-07 -0.0065413956 0 6525700 -0.0065413965 -0.0065413965 2.1855746e-07 1.0727154e-06 3.7829488e-07 -7.9533785e-07 -0.0065413965 0 6525800 -0.0065413973 -0.0065413973 2.1573951e-07 1.060511e-06 3.7395245e-07 -7.8724494e-07 -0.0065413973 0 6525900 -0.0065413982 -0.0065413982 2.1298455e-07 1.0485658e-06 3.6970244e-07 -7.7931456e-07 -0.0065413982 0 6526000 -0.0065413991 -0.0065413991 2.1029084e-07 1.0368724e-06 3.6554228e-07 -7.7154215e-07 -0.0065413991 0 6526100 -0.0065413999 -0.0065413999 2.0765671e-07 1.0254239e-06 3.6146948e-07 -7.6392328e-07 -0.0065413999 0 6526200 -0.0065414008 -0.0065414008 2.0508056e-07 1.0142137e-06 3.5748168e-07 -7.5645369e-07 -0.0065414008 0 6526300 -0.0065414017 -0.0065414017 2.0256079e-07 1.0032351e-06 3.5357655e-07 -7.4912926e-07 -0.0065414017 0 6526400 -0.0065414025 -0.0065414025 2.0009586e-07 9.924818e-07 3.4975182e-07 -7.4194602e-07 -0.0065414025 0 6526500 -0.0065414033 -0.0065414033 1.9768432e-07 9.8194772e-07 3.4600531e-07 -7.3490008e-07 -0.0065414033 0 6526600 -0.0065414042 -0.0065414042 1.953247e-07 9.7162689e-07 3.4233494e-07 -7.2798774e-07 -0.0065414042 0 6526700 -0.006541405 -0.006541405 1.9301561e-07 9.6151358e-07 3.3873864e-07 -7.2120538e-07 -0.006541405 0 6526800 -0.0065414058 -0.0065414058 1.9075571e-07 9.5160221e-07 3.3521443e-07 -7.145495e-07 -0.0065414058 0 6526900 -0.0065414067 -0.0065414067 1.8854367e-07 9.4188737e-07 3.3176038e-07 -7.0801673e-07 -0.0065414067 0 6527000 -0.0065414075 -0.0065414075 1.8637822e-07 9.3236382e-07 3.2837465e-07 -7.016038e-07 -0.0065414075 0 6527100 -0.0065414083 -0.0065414083 1.8425812e-07 9.2302652e-07 3.250554e-07 -6.9530757e-07 -0.0065414083 0 6527200 -0.0065414091 -0.0065414091 1.8218216e-07 9.1387051e-07 3.218009e-07 -6.8912495e-07 -0.0065414091 0 6527300 -0.0065414099 -0.0065414099 1.8014917e-07 9.0489105e-07 3.1860945e-07 -6.8305297e-07 -0.0065414099 0 6527359 -0.0065414104 -0.0065414104 1.7896941e-07 8.996741e-07 3.1675538e-07 -6.7952125e-07 -0.0065414104 0 Loop time of 43.7155 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654127693391 -0.006541410348 -0.00654141035595 Force two-norm initial, final = 1.79515e-05 2.81879e-06 Force max component initial, final = 1.67659e-05 5.80134e-07 Final line search alpha, max atom move = 1 5.80134e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.379 | 39.379 | 39.379 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0159 | 1.0159 | 1.0159 | 0.0 | 2.32 Output | 0.023855 | 0.023855 | 0.023855 | 0.0 | 0.05 Modify | 0.092472 | 0.092472 | 0.092472 | 0.0 | 0.21 Other | | 3.205 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6527359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6527359 -0.0065408341 -0.0065408341 0.00083599771 -0.00058438682 0.0002818296 0.0028105503 -0.0065408341 0 6527400 -0.006540835 -0.006540835 3.1139912e-06 -7.2554515e-05 1.9693906e-07 8.1699549e-05 -0.006540835 0 6527500 -0.0065408363 -0.0065408363 5.9827492e-07 2.4885981e-06 9.7701985e-07 -1.6707932e-06 -0.0065408363 0 6527600 -0.0065408376 -0.0065408376 5.8492872e-07 2.5473476e-06 8.7264646e-07 -1.6652079e-06 -0.0065408376 0 6527700 -0.0065408388 -0.0065408388 5.7198518e-07 2.4917893e-06 8.5334819e-07 -1.629182e-06 -0.0065408388 0 6527800 -0.00654084 -0.00654084 5.5938815e-07 2.4376524e-06 8.3489419e-07 -1.5943821e-06 -0.00654084 0 6527900 -0.0065408412 -0.0065408412 5.4712931e-07 2.3851607e-06 8.1699152e-07 -1.5607643e-06 -0.0065408412 0 6528000 -0.0065408424 -0.0065408424 5.3520033e-07 2.334259e-06 7.996213e-07 -1.5282793e-06 -0.0065408424 0 6528100 -0.0065408435 -0.0065408435 5.2359298e-07 2.2848932e-06 7.8276605e-07 -1.4968803e-06 -0.0065408435 0 6528200 -0.0065408447 -0.0065408447 5.1229909e-07 2.2370111e-06 7.664089e-07 -1.4665227e-06 -0.0065408447 0 6528300 -0.0065408458 -0.0065408458 5.0131066e-07 2.1905626e-06 7.5053352e-07 -1.4371641e-06 -0.0065408458 0 6528400 -0.0065408469 -0.0065408469 4.9061978e-07 2.1454993e-06 7.3512417e-07 -1.4087641e-06 -0.0065408469 0 6528500 -0.006540848 -0.006540848 4.8021865e-07 2.1017743e-06 7.201656e-07 -1.381284e-06 -0.006540848 0 6528600 -0.0065408491 -0.0065408491 4.7009965e-07 2.0593429e-06 7.0564316e-07 -1.3546871e-06 -0.0065408491 0 6528700 -0.0065408502 -0.0065408502 4.6025525e-07 2.0181616e-06 6.915426e-07 -1.3289384e-06 -0.0065408502 0 6528800 -0.0065408512 -0.0065408512 4.5067809e-07 1.9781885e-06 6.7785022e-07 -1.3040045e-06 -0.0065408512 0 6528900 -0.0065408523 -0.0065408523 4.4136094e-07 1.9393835e-06 6.6455276e-07 -1.2798534e-06 -0.0065408523 0 6529000 -0.0065408533 -0.0065408533 4.3229673e-07 1.9017076e-06 6.5163742e-07 -1.2564548e-06 -0.0065408533 0 6529100 -0.0065408543 -0.0065408543 4.2347852e-07 1.8651233e-06 6.3909181e-07 -1.2337795e-06 -0.0065408543 0 6529200 -0.0065408553 -0.0065408553 4.1489954e-07 1.8295944e-06 6.2690401e-07 -1.2117998e-06 -0.0065408553 0 6529300 -0.0065408563 -0.0065408563 4.0655316e-07 1.7950862e-06 6.1506245e-07 -1.1904891e-06 -0.0065408563 0 6529400 -0.0065408573 -0.0065408573 3.9843291e-07 1.7615649e-06 6.0355599e-07 -1.1698222e-06 -0.0065408573 0 6529500 -0.0065408583 -0.0065408583 3.9053245e-07 1.7289982e-06 5.9237384e-07 -1.1497747e-06 -0.0065408583 0 6529600 -0.0065408592 -0.0065408592 3.8284563e-07 1.6973547e-06 5.8150561e-07 -1.1303234e-06 -0.0065408592 0 6529700 -0.0065408602 -0.0065408602 3.7536639e-07 1.6666042e-06 5.7094123e-07 -1.1114462e-06 -0.0065408602 0 6529800 -0.0065408611 -0.0065408611 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1.7662731e-07 8.52825e-07 2.9063714e-07 -6.1358022e-07 -0.0065408974 0 6534500 -0.006540898 -0.006540898 1.744263e-07 8.4364666e-07 2.8747359e-07 -6.0784135e-07 -0.006540898 0 6534600 -0.0065408987 -0.0065408987 1.722751e-07 8.346644e-07 2.8437783e-07 -6.0221694e-07 -0.0065408987 0 6534700 -0.0065408994 -0.0065408994 1.701723e-07 8.258727e-07 2.8134794e-07 -5.9670373e-07 -0.0065408994 0 6534800 -0.0065409 -0.0065409 1.6811657e-07 8.1726624e-07 2.783821e-07 -5.9129864e-07 -0.0065409 0 6534900 -0.0065409007 -0.0065409007 1.6610659e-07 8.0883988e-07 2.7547852e-07 -5.8599862e-07 -0.0065409007 0 6535000 -0.0065409014 -0.0065409014 1.6414113e-07 8.0058863e-07 2.7263552e-07 -5.8080074e-07 -0.0065409014 0 6535100 -0.006540902 -0.006540902 1.6221892e-07 7.9250761e-07 2.6985137e-07 -5.7570223e-07 -0.006540902 0 6535200 -0.0065409027 -0.0065409027 1.6033879e-07 7.8459218e-07 2.6712451e-07 -5.7070031e-07 -0.0065409027 0 6535300 -0.0065409033 -0.0065409033 1.5849959e-07 7.7683779e-07 2.6445335e-07 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-0.006540909 0 6536300 -0.0065409096 -0.0065409096 1.4212824e-07 7.0724848e-07 2.4049409e-07 -5.2135785e-07 -0.0065409096 0 6536400 -0.0065409102 -0.0065409102 1.4067229e-07 7.0100343e-07 2.3834524e-07 -5.173318e-07 -0.0065409102 0 6536500 -0.0065409108 -0.0065409108 1.3924584e-07 6.9487477e-07 2.3623667e-07 -5.1337392e-07 -0.0065409108 0 6536600 -0.0065409114 -0.0065409114 1.3784812e-07 6.888595e-07 2.3416736e-07 -5.094825e-07 -0.0065409114 0 6536700 -0.006540912 -0.006540912 1.3647838e-07 6.8295467e-07 2.3213628e-07 -5.0565582e-07 -0.006540912 0 6536800 -0.0065409126 -0.0065409126 1.3513588e-07 6.7715746e-07 2.3014246e-07 -5.0189229e-07 -0.0065409126 0 6536900 -0.0065409132 -0.0065409132 1.338199e-07 6.7146509e-07 2.2818494e-07 -4.9819032e-07 -0.0065409132 0 6537000 -0.0065409138 -0.0065409138 1.3252977e-07 6.6587489e-07 2.2626279e-07 -4.9454838e-07 -0.0065409138 0 6537100 -0.0065409144 -0.0065409144 1.3126481e-07 6.6038428e-07 2.2437513e-07 -4.9096498e-07 -0.0065409144 0 6537200 -0.006540915 -0.006540915 1.3002437e-07 6.5499072e-07 2.2252107e-07 -4.8743868e-07 -0.006540915 0 6537300 -0.0065409156 -0.0065409156 1.2880782e-07 6.4969178e-07 2.2069977e-07 -4.839681e-07 -0.0065409156 0 6537359 -0.0065409159 -0.0065409159 1.2810101e-07 6.4660882e-07 2.1964024e-07 -4.8194603e-07 -0.0065409159 0 Loop time of 43.5469 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654083412343 -0.00654091589369 -0.0065409158995 Force two-norm initial, final = 8.45044e-06 2.41047e-06 Force max component initial, final = 7.43822e-06 4.75638e-07 Final line search alpha, max atom move = 1 4.75638e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.96 | 38.96 | 38.96 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2176 | 1.2176 | 1.2176 | 0.0 | 2.80 Output | 0.0033987 | 0.0033987 | 0.0033987 | 0.0 | 0.01 Modify | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.11 Other | | 3.319 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6537359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6537359 -0.0065411747 -0.0065411747 -0.00038063792 -0.00027012657 -0.000127997 -0.00074379018 -0.0065411747 0 6537400 -0.0065411749 -0.0065411749 -1.0012443e-06 2.4504764e-07 1.3343437e-05 -1.6592217e-05 -0.0065411749 0 6537500 -0.0065411755 -0.0065411755 8.9127599e-08 4.8291504e-07 1.8959094e-07 -4.0512319e-07 -0.0065411755 0 6537600 -0.006541176 -0.006541176 8.8799693e-08 4.9681361e-07 1.6624659e-07 -3.9666112e-07 -0.006541176 0 6537700 -0.0065411766 -0.0065411766 8.8442699e-08 4.9475197e-07 1.6548723e-07 -3.9491111e-07 -0.0065411766 0 6537800 -0.0065411771 -0.0065411771 8.8086891e-08 4.9264876e-07 1.6478742e-07 -3.9317551e-07 -0.0065411771 0 6537900 -0.0065411776 -0.0065411776 8.7732336e-08 4.9055619e-07 1.6409127e-07 -3.9145045e-07 -0.0065411776 0 6538000 -0.0065411782 -0.0065411782 8.7379091e-08 4.8847449e-07 1.6339866e-07 -3.8973588e-07 -0.0065411782 0 6538100 -0.0065411787 -0.0065411787 8.7027165e-08 4.8640368e-07 1.627096e-07 -3.8803179e-07 -0.0065411787 0 6538200 -0.0065411792 -0.0065411792 8.6676615e-08 4.8434383e-07 1.6202412e-07 -3.8633811e-07 -0.0065411792 0 6538300 -0.0065411797 -0.0065411797 8.6327451e-08 4.8229495e-07 1.6134223e-07 -3.8465483e-07 -0.0065411797 0 6538400 -0.0065411803 -0.0065411803 8.5979708e-08 4.8025709e-07 1.6066394e-07 -3.8298192e-07 -0.0065411803 0 6538500 -0.0065411808 -0.0065411808 8.5633403e-08 4.7823026e-07 1.5998927e-07 -3.8131932e-07 -0.0065411808 0 6538600 -0.0065411813 -0.0065411813 8.5288582e-08 4.7621452e-07 1.5931822e-07 -3.79667e-07 -0.0065411813 0 6538700 -0.0065411818 -0.0065411818 8.4945242e-08 4.7420984e-07 1.5865081e-07 -3.7802491e-07 -0.0065411818 0 6538800 -0.0065411823 -0.0065411823 8.4603423e-08 4.7221626e-07 1.5798703e-07 -3.7639302e-07 -0.0065411823 0 6538900 -0.0065411828 -0.0065411828 8.4263141e-08 4.7023378e-07 1.5732692e-07 -3.7477127e-07 -0.0065411828 0 6539000 -0.0065411833 -0.0065411833 8.3924413e-08 4.6826243e-07 1.5667045e-07 -3.7315964e-07 -0.0065411833 0 6539100 -0.0065411838 -0.0065411838 8.3587254e-08 4.6630217e-07 1.5601764e-07 -3.7155805e-07 -0.0065411838 0 6539200 -0.0065411843 -0.0065411843 8.3251683e-08 4.6435303e-07 1.5536849e-07 -3.6996647e-07 -0.0065411843 0 6539300 -0.0065411848 -0.0065411848 8.2917714e-08 4.62415e-07 1.54723e-07 -3.6838486e-07 -0.0065411848 0 6539400 -0.0065411853 -0.0065411853 8.2585359e-08 4.6048805e-07 1.5408116e-07 -3.6681314e-07 -0.0065411853 0 6539500 -0.0065411858 -0.0065411858 8.2254649e-08 4.5857222e-07 1.53443e-07 -3.6525128e-07 -0.0065411858 0 6539600 -0.0065411863 -0.0065411863 8.1925567e-08 4.5666744e-07 1.5280849e-07 -3.6369922e-07 -0.0065411863 0 6539700 -0.0065411868 -0.0065411868 8.1598144e-08 4.5477372e-07 1.5217763e-07 -3.6215692e-07 -0.0065411868 0 6539800 -0.0065411873 -0.0065411873 8.1272386e-08 4.5289105e-07 1.5155042e-07 -3.6062431e-07 -0.0065411873 0 6539900 -0.0065411878 -0.0065411878 8.0948287e-08 4.5101939e-07 1.5092684e-07 -3.5910136e-07 -0.0065411878 0 6540000 -0.0065411883 -0.0065411883 8.0625878e-08 4.4915872e-07 1.5030692e-07 -3.57588e-07 -0.0065411883 0 6540100 -0.0065411888 -0.0065411888 8.0305145e-08 4.47309e-07 1.4969061e-07 -3.5608418e-07 -0.0065411888 0 6540200 -0.0065411892 -0.0065411892 7.9986116e-08 4.4547024e-07 1.4907793e-07 -3.5458983e-07 -0.0065411892 0 6540300 -0.0065411897 -0.0065411897 7.9668783e-08 4.436424e-07 1.4846887e-07 -3.5310492e-07 -0.0065411897 0 6540400 -0.0065411902 -0.0065411902 7.9353143e-08 4.418254e-07 1.478634e-07 -3.5162937e-07 -0.0065411902 0 6540500 -0.0065411907 -0.0065411907 7.9039225e-08 4.4001926e-07 1.4726154e-07 -3.5016313e-07 -0.0065411907 0 6540600 -0.0065411912 -0.0065411912 7.8727003e-08 4.3822391e-07 1.4666325e-07 -3.4870615e-07 -0.0065411912 0 6540617 -0.0065411912 -0.0065411912 7.8677206e-08 4.3793765e-07 1.4656786e-07 -3.4847389e-07 -0.0065411912 0 Loop time of 14.1371 on 1 procs for 3258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654117470547 -0.00654119122786 -0.00654119122786 Force two-norm initial, final = 3.1507e-06 2.17507e-06 Force max component initial, final = 1.96861e-06 4.35143e-07 Final line search alpha, max atom move = 0.5 2.17572e-07 Iterations, force evaluations = 3258 3259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.78 | 12.78 | 12.78 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33743 | 0.33743 | 0.33743 | 0.0 | 2.39 Output | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Modify | 0.0034528 | 0.0034528 | 0.0034528 | 0.0 | 0.02 Other | | 1.015 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6540617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6540617 -0.0065418224 -0.0065418224 -0.00091435559 0.00056426686 -0.00030724416 -0.0030000895 -0.0065418224 0 6540700 -0.0065418233 -0.0065418233 -4.3736613e-07 3.488923e-06 -1.9642606e-06 -2.8367608e-06 -0.0065418233 0 6540800 -0.0065418239 -0.0065418239 -4.101832e-07 -1.1873714e-06 -4.5310373e-07 4.0992549e-07 -0.0065418239 0 6540900 -0.0065418245 -0.0065418245 -3.9638296e-07 -1.1545353e-06 -4.2960996e-07 3.9499636e-07 -0.0065418245 0 6541000 -0.006541825 -0.006541825 -3.8305507e-07 -1.1138533e-06 -4.1455132e-07 3.7923942e-07 -0.006541825 0 6541100 -0.0065418255 -0.0065418255 -3.7018295e-07 -1.0744227e-06 -3.9999442e-07 3.6386826e-07 -0.0065418255 0 6541200 -0.0065418261 -0.0065418261 -3.5774921e-07 -1.0362262e-06 -3.858996e-07 3.488782e-07 -0.0065418261 0 6541300 -0.0065418266 -0.0065418266 -3.4573725e-07 -9.9922435e-07 -3.7225147e-07 3.3426407e-07 -0.0065418266 0 6541400 -0.0065418271 -0.0065418271 -3.3413112e-07 -9.6337865e-07 -3.5903519e-07 3.2002049e-07 -0.0065418271 0 6541500 -0.0065418276 -0.0065418276 -3.229156e-07 -9.2865202e-07 -3.4623647e-07 3.061417e-07 -0.0065418276 0 6541600 -0.0065418281 -0.0065418281 -3.1207609e-07 -8.9500858e-07 -3.3384152e-07 2.9262181e-07 -0.0065418281 0 6541700 -0.0065418286 -0.0065418286 -3.0159863e-07 -8.6241358e-07 -3.2183703e-07 2.7945471e-07 -0.0065418286 0 6541800 -0.006541829 -0.006541829 -2.9146982e-07 -8.3083345e-07 -3.1021012e-07 2.666341e-07 -0.006541829 0 6541900 -0.0065418295 -0.0065418295 -2.8167684e-07 -8.002357e-07 -2.9894842e-07 2.541536e-07 -0.0065418295 0 6542000 -0.0065418299 -0.0065418299 -2.7220738e-07 -7.7058891e-07 -2.8803993e-07 2.420067e-07 -0.0065418299 0 6542100 -0.0065418304 -0.0065418304 -2.6304965e-07 -7.418627e-07 -2.7747308e-07 2.3018684e-07 -0.0065418304 0 6542200 -0.0065418308 -0.0065418308 -2.5419233e-07 -7.1402766e-07 -2.672367e-07 2.1868736e-07 -0.0065418308 0 6542300 -0.0065418313 -0.0065418313 -2.4562458e-07 -6.8705534e-07 -2.5732002e-07 2.0750161e-07 -0.0065418313 0 6542400 -0.0065418317 -0.0065418317 -2.3733599e-07 -6.6091826e-07 -2.4771261e-07 1.966229e-07 -0.0065418317 0 6542500 -0.0065418321 -0.0065418321 -2.2931655e-07 -6.3558978e-07 -2.3840441e-07 1.8604454e-07 -0.0065418321 0 6542600 -0.0065418325 -0.0065418325 -2.2155668e-07 -6.110442e-07 -2.2938571e-07 1.7575986e-07 -0.0065418325 0 6542700 -0.006541833 -0.006541833 -2.1404717e-07 -5.872566e-07 -2.2064713e-07 1.6576222e-07 -0.006541833 0 6542800 -0.0065418334 -0.0065418334 -2.0677916e-07 -5.642029e-07 -2.1217958e-07 1.5604501e-07 -0.0065418334 0 6542900 -0.0065418338 -0.0065418338 -1.9974416e-07 -5.418598e-07 -2.0397433e-07 1.4660165e-07 -0.0065418338 0 6543000 -0.0065418342 -0.0065418342 -1.9293399e-07 -5.2020475e-07 -1.9602289e-07 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6.5840116e-08 -0.0065418376 0 6544000 -0.0065418379 -0.0065418379 -1.3561177e-07 -3.3703458e-07 -1.2879906e-07 5.8998329e-08 -0.0065418379 0 6544100 -0.0065418383 -0.0065418383 -1.3081747e-07 -3.2165441e-07 -1.2315615e-07 5.2358135e-08 -0.0065418383 0 6544200 -0.0065418387 -0.0065418387 -1.2617126e-07 -3.0674273e-07 -1.1768517e-07 4.5914135e-08 -0.0065418387 0 6544300 -0.006541839 -0.006541839 -1.2166816e-07 -2.9228488e-07 -1.1238069e-07 3.9661104e-08 -0.006541839 0 6544400 -0.0065418394 -0.0065418394 -1.1730342e-07 -2.7826667e-07 -1.0723746e-07 3.3593872e-08 -0.0065418394 0 6544500 -0.0065418397 -0.0065418397 -1.1307244e-07 -2.6467436e-07 -1.0225037e-07 2.7707411e-08 -0.0065418397 0 6544600 -0.0065418401 -0.0065418401 -1.089708e-07 -2.5149466e-07 -9.7414538e-08 2.1996798e-08 -0.0065418401 0 6544700 -0.0065418404 -0.0065418404 -1.0499421e-07 -2.387147e-07 -9.2725179e-08 1.6457236e-08 -0.0065418404 0 6544800 -0.0065418407 -0.0065418407 -1.0113858e-07 -2.2632203e-07 -8.817771e-08 1.1083999e-08 -0.0065418407 0 6544900 -0.0065418411 -0.0065418411 -9.7399927e-08 -2.1430461e-07 -8.3767687e-08 5.8725163e-09 -0.0065418411 0 6545000 -0.0065418414 -0.0065418414 -9.3774433e-08 -2.0265078e-07 -7.9490817e-08 8.1829854e-10 -0.0065418414 0 6545100 -0.0065418418 -0.0065418418 -9.0258413e-08 -1.9134927e-07 -7.5342926e-08 -4.0830443e-09 -0.0065418418 0 6545200 -0.0065418421 -0.0065418421 -8.6848298e-08 -1.8038914e-07 -7.1319998e-08 -8.8357537e-09 -0.0065418421 0 6545300 -0.0065418424 -0.0065418424 -8.3540666e-08 -1.6975984e-07 -6.7418146e-08 -1.3444016e-08 -0.0065418424 0 6545400 -0.0065418428 -0.0065418428 -8.0332197e-08 -1.5945112e-07 -6.3633591e-08 -1.7911881e-08 -0.0065418428 0 6545500 -0.0065418431 -0.0065418431 -7.7219704e-08 -1.494531e-07 -5.9962706e-08 -2.2243305e-08 -0.0065418431 0 6545600 -0.0065418434 -0.0065418434 -7.4200093e-08 -1.3975618e-07 -5.6401959e-08 -2.6442142e-08 -0.0065418434 0 6545700 -0.0065418437 -0.0065418437 -7.1270397e-08 -1.303511e-07 -5.2947943e-08 -3.0512152e-08 -0.0065418437 0 6545800 -0.0065418441 -0.0065418441 -6.8427732e-08 -1.2122886e-07 -4.9597349e-08 -3.445699e-08 -0.0065418441 0 6545900 -0.0065418444 -0.0065418444 -6.5669347e-08 -1.123808e-07 -4.6347011e-08 -3.828023e-08 -0.0065418444 0 6546000 -0.0065418447 -0.0065418447 -6.2992541e-08 -1.0379847e-07 -4.319382e-08 -4.1985336e-08 -0.0065418447 0 6546100 -0.006541845 -0.006541845 -6.039474e-08 -9.5473753e-08 -4.0134795e-08 -4.5575671e-08 -0.006541845 0 6546200 -0.0065418453 -0.0065418453 -5.7873443e-08 -8.7398748e-08 -3.716704e-08 -4.9054542e-08 -0.0065418453 0 6546300 -0.0065418457 -0.0065418457 -5.5426242e-08 -7.9565826e-08 -3.4287761e-08 -5.2425139e-08 -0.0065418457 0 6546400 -0.006541846 -0.006541846 -5.30508e-08 -7.1967598e-08 -3.1494243e-08 -5.5690558e-08 -0.006541846 0 6546500 -0.0065418463 -0.0065418463 -5.074487e-08 -6.45969e-08 -2.8783866e-08 -5.8853844e-08 -0.0065418463 0 6546600 -0.0065418466 -0.0065418466 -4.8506288e-08 -5.7446824e-08 -2.6154098e-08 -6.1917943e-08 -0.0065418466 0 6546700 -0.0065418469 -0.0065418469 -4.6332935e-08 -5.0510631e-08 -2.3602477e-08 -6.4885699e-08 -0.0065418469 0 6546800 -0.0065418472 -0.0065418472 -4.4222797e-08 -4.3781855e-08 -2.1126628e-08 -6.7759908e-08 -0.0065418472 0 6546900 -0.0065418475 -0.0065418475 -4.2173904e-08 -3.7254187e-08 -1.8724244e-08 -7.054328e-08 -0.0065418475 0 6547000 -0.0065418478 -0.0065418478 -4.0184355e-08 -3.0921541e-08 -1.6393097e-08 -7.3238429e-08 -0.0065418478 0 6547100 -0.0065418481 -0.0065418481 -3.8252333e-08 -2.4778037e-08 -1.4131043e-08 -7.5847918e-08 -0.0065418481 0 6547200 -0.0065418484 -0.0065418484 -3.6376054e-08 -1.8817944e-08 -1.1935978e-08 -7.8374241e-08 -0.0065418484 0 6547300 -0.0065418487 -0.0065418487 -3.4553798e-08 -1.303572e-08 -9.8058866e-09 -8.0819789e-08 -0.0065418487 0 6547400 -0.006541849 -0.006541849 -3.2783928e-08 -7.4260427e-09 -7.7388122e-09 -8.318693e-08 -0.006541849 0 6547500 -0.0065418493 -0.0065418493 -3.1064828e-08 -1.9837003e-09 -5.732855e-09 -8.547793e-08 -0.0065418493 0 6547600 -0.0065418496 -0.0065418496 -2.939496e-08 3.2963175e-09 -3.7861766e-09 -8.769502e-08 -0.0065418496 0 6547700 -0.0065418499 -0.0065418499 -2.7772809e-08 8.418897e-09 -1.8970107e-09 -8.9840314e-08 -0.0065418499 0 6547800 -0.0065418502 -0.0065418502 -2.6196945e-08 1.3388736e-08 -6.3631077e-11 -9.1915939e-08 -0.0065418502 0 6547900 -0.0065418505 -0.0065418505 -2.4665953e-08 1.8210413e-08 1.7156379e-09 -9.3923911e-08 -0.0065418505 0 6548000 -0.0065418508 -0.0065418508 -2.3178488e-08 2.2888328e-08 3.4424017e-09 -9.5866193e-08 -0.0065418508 0 6548100 -0.0065418511 -0.0065418511 -2.1733235e-08 2.7426784e-08 5.1182284e-09 -9.7744718e-08 -0.0065418511 0 6548200 -0.0065418514 -0.0065418514 -2.0328913e-08 3.1829934e-08 6.744641e-09 -9.9561313e-08 -0.0065418514 0 6548300 -0.0065418517 -0.0065418517 -1.8964314e-08 3.6101781e-08 8.3230753e-09 -1.013178e-07 -0.0065418517 0 6548400 -0.006541852 -0.006541852 -1.7638235e-08 4.024625e-08 9.8549948e-09 -1.0301595e-07 -0.006541852 0 6548500 -0.0065418523 -0.0065418523 -1.6349521e-08 4.4267092e-08 1.134176e-08 -1.0465742e-07 -0.0065418523 0 6548600 -0.0065418525 -0.0065418525 -1.5097076e-08 4.8167969e-08 1.27847e-08 -1.062439e-07 -0.0065418525 0 6548700 -0.0065418528 -0.0065418528 -1.3879809e-08 5.1952432e-08 1.4185111e-08 -1.0777697e-07 -0.0065418528 0 6548800 -0.0065418531 -0.0065418531 -1.2696682e-08 5.5623909e-08 1.5544241e-08 -1.092582e-07 -0.0065418531 0 6548900 -0.0065418534 -0.0065418534 -1.1546701e-08 5.9185707e-08 1.68633e-08 -1.1068911e-07 -0.0065418534 0 6549000 -0.0065418537 -0.0065418537 -1.0428858e-08 6.2641081e-08 1.8143479e-08 -1.1207113e-07 -0.0065418537 0 6549100 -0.006541854 -0.006541854 -9.3422245e-09 6.5993149e-08 1.9385908e-08 -1.1340573e-07 -0.006541854 0 6549200 -0.0065418543 -0.0065418543 -8.285876e-09 6.9244933e-08 2.0591698e-08 -1.1469426e-07 -0.0065418543 0 6549300 -0.0065418545 -0.0065418545 -7.258935e-09 7.2399364e-08 2.1761909e-08 -1.1593808e-07 -0.0065418545 0 6549400 -0.0065418548 -0.0065418548 -6.2605392e-09 7.5459293e-08 2.2897569e-08 -1.1713848e-07 -0.0065418548 0 6549500 -0.0065418551 -0.0065418551 -5.2898477e-09 7.8427477e-08 2.3999709e-08 -1.1829673e-07 -0.0065418551 0 6549600 -0.0065418554 -0.0065418554 -4.3460682e-09 8.1306574e-08 2.5069279e-08 -1.1941406e-07 -0.0065418554 0 6549700 -0.0065418556 -0.0065418556 -3.4284031e-09 8.4099201e-08 2.6107244e-08 -1.2049165e-07 -0.0065418556 0 6549800 -0.0065418559 -0.0065418559 -2.536104e-09 8.6807847e-08 2.7114508e-08 -1.2153067e-07 -0.0065418559 0 6549900 -0.0065418562 -0.0065418562 -1.668439e-09 8.9434955e-08 2.8091958e-08 -1.2253223e-07 -0.0065418562 0 6550000 -0.0065418565 -0.0065418565 -8.247044e-10 9.1982872e-08 2.9040447e-08 -1.2349743e-07 -0.0065418565 0 6550100 -0.0065418567 -0.0065418567 -4.1973315e-12 9.4453906e-08 2.9960823e-08 -1.2442732e-07 -0.0065418567 0 6550200 -0.006541857 -0.006541857 7.937382e-10 9.6850255e-08 3.0853888e-08 -1.2532293e-07 -0.006541857 0 6550300 -0.0065418573 -0.0065418573 1.5697543e-09 9.9174082e-08 3.1720423e-08 -1.2618524e-07 -0.0065418573 0 6550400 -0.0065418576 -0.0065418576 2.3244753e-09 1.0142748e-07 3.2561196e-08 -1.2701525e-07 -0.0065418576 0 6550500 -0.0065418578 -0.0065418578 3.0585126e-09 1.0361246e-07 3.3376937e-08 -1.2781386e-07 -0.0065418578 0 6550600 -0.0065418581 -0.0065418581 3.7724318e-09 1.0573097e-07 3.416835e-08 -1.2858202e-07 -0.0065418581 0 6550617 -0.0065418581 -0.0065418581 3.8918418e-09 1.0608464e-07 3.4300518e-08 -1.2870964e-07 -0.0065418581 0 Loop time of 43.4236 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654182243323 -0.0065418581336 -0.00654185813628 Force two-norm initial, final = 8.48131e-06 1.63656e-06 Force max component initial, final = 7.94025e-06 3.17673e-07 Final line search alpha, max atom move = 1 3.17673e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99846 | 0.99846 | 0.99846 | 0.0 | 2.30 Output | 0.03995 | 0.03995 | 0.03995 | 0.0 | 0.09 Modify | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.07 Other | | 3.264 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6550617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6550617 -0.006542929 -0.006542929 -0.0015501714 0.0011844792 -0.00026267111 -0.0055723222 -0.006542929 0 6550700 -0.0065429313 -0.0065429313 -1.0085194e-06 5.5070149e-06 -3.1465662e-06 -5.3860068e-06 -0.0065429313 0 6550800 -0.0065429323 -0.0065429323 -9.5584732e-07 -2.7298009e-06 -1.1078269e-06 9.7008589e-07 -0.0065429323 0 6550900 -0.0065429333 -0.0065429333 -9.2705177e-07 -2.6692192e-06 -1.0641696e-06 9.5223349e-07 -0.0065429333 0 6551000 -0.0065429343 -0.0065429343 -8.9926194e-07 -2.5953997e-06 -1.0343942e-06 9.3200807e-07 -0.0065429343 0 6551100 -0.0065429352 -0.0065429352 -8.724382e-07 -2.5236901e-06 -1.0055506e-06 9.1192611e-07 -0.0065429352 0 6551200 -0.0065429361 -0.0065429361 -8.4654146e-07 -2.4540652e-06 -9.7757065e-07 8.9201141e-07 -0.0065429361 0 6551300 -0.0065429369 -0.0065429369 -8.2153443e-07 -2.3864618e-06 -9.5042641e-07 8.7228488e-07 -0.0065429369 0 6551400 -0.0065429377 -0.0065429377 -7.9738158e-07 -2.3208188e-06 -9.2409102e-07 8.5276506e-07 -0.0065429377 0 6551500 -0.0065429385 -0.0065429385 -7.7404901e-07 -2.2570769e-06 -8.9853852e-07 8.3346838e-07 -0.0065429385 0 6551600 -0.0065429393 -0.0065429393 -7.5150437e-07 -2.1951786e-06 -8.7374387e-07 8.1440934e-07 -0.0065429393 0 6551700 -0.00654294 -0.00654294 -7.297168e-07 -2.1350681e-06 -8.4968289e-07 7.9560062e-07 -0.00654294 0 6551800 -0.0065429407 -0.0065429407 -7.0865686e-07 -2.0766916e-06 -8.2633221e-07 7.7705321e-07 -0.0065429407 0 6551900 -0.0065429413 -0.0065429413 -6.8829638e-07 -2.0199965e-06 -8.0366928e-07 7.5877666e-07 -0.0065429413 0 6552000 -0.0065429419 -0.0065429419 -6.6860851e-07 -1.9649322e-06 -7.8167232e-07 7.4077905e-07 -0.0065429419 0 6552100 -0.0065429426 -0.0065429426 -6.4956756e-07 -1.9114496e-06 -7.6032027e-07 7.2306716e-07 -0.0065429426 0 6552200 -0.0065429431 -0.0065429431 -6.3114897e-07 -1.8595008e-06 -7.3959278e-07 7.0564669e-07 -0.0065429431 0 6552300 -0.0065429437 -0.0065429437 -6.1332929e-07 -1.8090398e-06 -7.1947021e-07 6.8852216e-07 -0.0065429437 0 6552400 -0.0065429443 -0.0065429443 -5.9608605e-07 -1.7600218e-06 -6.9993355e-07 6.7169716e-07 -0.0065429443 0 6552500 -0.0065429448 -0.0065429448 -5.7939777e-07 -1.7124032e-06 -6.8096444e-07 6.5517437e-07 -0.0065429448 0 6552600 -0.0065429453 -0.0065429453 -5.632439e-07 -1.6661422e-06 -6.6254517e-07 6.3895563e-07 -0.0065429453 0 6552700 -0.0065429458 -0.0065429458 -5.4760474e-07 -1.6211978e-06 -6.4465853e-07 6.2304209e-07 -0.0065429458 0 6552800 -0.0065429463 -0.0065429463 -5.3246147e-07 -1.5775306e-06 -6.2728798e-07 6.0743414e-07 -0.0065429463 0 6552900 -0.0065429467 -0.0065429467 -5.17796e-07 -1.5351022e-06 -6.1041745e-07 5.9213163e-07 -0.0065429467 0 6553000 -0.0065429472 -0.0065429472 -5.0359107e-07 -1.4938755e-06 -5.9403147e-07 5.7713379e-07 -0.0065429472 0 6553100 -0.0065429476 -0.0065429476 -4.8983007e-07 -1.4538146e-06 -5.7811501e-07 5.624394e-07 -0.0065429476 0 6553200 -0.006542948 -0.006542948 -4.764971e-07 -1.4148845e-06 -5.6265357e-07 5.4804675e-07 -0.006542948 0 6553300 -0.0065429484 -0.0065429484 -4.6357694e-07 -1.3770514e-06 -5.4763316e-07 5.3395373e-07 -0.0065429484 0 6553400 -0.0065429488 -0.0065429488 -4.5105495e-07 -1.3402825e-06 -5.3304016e-07 5.2015785e-07 -0.0065429488 0 6553500 -0.0065429492 -0.0065429492 -4.3891711e-07 -1.3045462e-06 -5.1886148e-07 5.0665632e-07 -0.0065429492 0 6553600 -0.0065429496 -0.0065429496 -4.2714994e-07 -1.2698115e-06 -5.0508441e-07 4.9344606e-07 -0.0065429496 0 6553700 -0.0065429499 -0.0065429499 -4.1574052e-07 -1.2360486e-06 -4.9169666e-07 4.8052368e-07 -0.0065429499 0 6553800 -0.0065429503 -0.0065429503 -4.0467643e-07 -1.2032286e-06 -4.7868635e-07 4.6788565e-07 -0.0065429503 0 6553900 -0.0065429506 -0.0065429506 -3.9394576e-07 -1.1713234e-06 -4.6604198e-07 4.5552814e-07 -0.0065429506 0 6554000 -0.006542951 -0.006542951 -3.8353704e-07 -1.140306e-06 -4.5375241e-07 4.4344724e-07 -0.006542951 0 6554100 -0.0065429513 -0.0065429513 -3.7343928e-07 -1.1101498e-06 -4.4180688e-07 4.3163884e-07 -0.0065429513 0 6554200 -0.0065429516 -0.0065429516 -3.6364187e-07 -1.0808294e-06 -4.3019494e-07 4.200987e-07 -0.0065429516 0 6554300 -0.0065429519 -0.0065429519 -3.5413467e-07 -1.05232e-06 -4.1890652e-07 4.0882249e-07 -0.0065429519 0 6554400 -0.0065429523 -0.0065429523 -3.4490788e-07 -1.0245976e-06 -4.0793184e-07 3.978058e-07 -0.0065429523 0 6554500 -0.0065429526 -0.0065429526 -3.3595209e-07 -9.9763895e-07 -3.9726145e-07 3.8704412e-07 -0.0065429526 0 6554600 -0.0065429528 -0.0065429528 -3.2725827e-07 -9.714215e-07 -3.868862e-07 3.7653289e-07 -0.0065429528 0 6554700 -0.0065429531 -0.0065429531 -3.1881769e-07 -9.4592336e-07 -3.7679722e-07 3.6626753e-07 -0.0065429531 0 6554800 -0.0065429534 -0.0065429534 -3.1062196e-07 -9.2112337e-07 -3.6698594e-07 3.5624341e-07 -0.0065429534 0 6554900 -0.0065429537 -0.0065429537 -3.0266304e-07 -8.9700098e-07 -3.5744404e-07 3.464559e-07 -0.0065429537 0 6555000 -0.006542954 -0.006542954 -2.9493313e-07 -8.7353624e-07 -3.4816347e-07 3.3690033e-07 -0.006542954 0 6555100 -0.0065429542 -0.0065429542 -2.8742476e-07 -8.5070988e-07 -3.3913647e-07 3.2757206e-07 -0.0065429542 0 6555200 -0.0065429545 -0.0065429545 -2.8013072e-07 -8.2850316e-07 -3.3035546e-07 3.1846647e-07 -0.0065429545 0 6555300 -0.0065429547 -0.0065429547 -2.7304407e-07 -8.0689797e-07 -3.2181316e-07 3.0957891e-07 -0.0065429547 0 6555400 -0.006542955 -0.006542955 -2.6615812e-07 -7.8587668e-07 -3.1350248e-07 3.009048e-07 -0.006542955 0 6555500 -0.0065429552 -0.0065429552 -2.5946641e-07 -7.6542224e-07 -3.0541659e-07 2.9243961e-07 -0.0065429552 0 6555600 -0.0065429555 -0.0065429555 -2.5296271e-07 -7.4551812e-07 -2.9754881e-07 2.8417878e-07 -0.0065429555 0 6555700 -0.0065429557 -0.0065429557 -2.4664107e-07 -7.2614831e-07 -2.8989275e-07 2.7611785e-07 -0.0065429557 0 6555800 -0.006542956 -0.006542956 -2.4049566e-07 -7.0729723e-07 -2.8244214e-07 2.6825239e-07 -0.006542956 0 6555900 -0.0065429562 -0.0065429562 -2.3452094e-07 -6.8894984e-07 -2.75191e-07 2.6057802e-07 -0.0065429562 0 6556000 -0.0065429564 -0.0065429564 -2.2871151e-07 -6.7109151e-07 -2.6813343e-07 2.5309042e-07 -0.0065429564 0 6556100 -0.0065429566 -0.0065429566 -2.2306219e-07 -6.537081e-07 -2.612638e-07 2.4578532e-07 -0.0065429566 0 6556200 -0.0065429569 -0.0065429569 -2.1756798e-07 -6.3678584e-07 -2.5457661e-07 2.3865851e-07 -0.0065429569 0 6556300 -0.0065429571 -0.0065429571 -2.1222404e-07 -6.2031144e-07 -2.4806655e-07 2.3170587e-07 -0.0065429571 0 6556400 -0.0065429573 -0.0065429573 -2.070257e-07 -6.0427196e-07 -2.4172845e-07 2.2492332e-07 -0.0065429573 0 6556500 -0.0065429575 -0.0065429575 -2.0196847e-07 -5.886549e-07 -2.3555734e-07 2.1830682e-07 -0.0065429575 0 6556600 -0.0065429577 -0.0065429577 -1.9704799e-07 -5.734481e-07 -2.2954837e-07 2.1185248e-07 -0.0065429577 0 6556700 -0.0065429579 -0.0065429579 -1.9226007e-07 -5.5863979e-07 -2.2369684e-07 2.0555641e-07 -0.0065429579 0 6556800 -0.0065429581 -0.0065429581 -1.8760065e-07 -5.4421855e-07 -2.1799822e-07 1.9941482e-07 -0.0065429581 0 6556900 -0.0065429583 -0.0065429583 -1.8306581e-07 -5.3017329e-07 -2.124481e-07 1.9342396e-07 -0.0065429583 0 6557000 -0.0065429585 -0.0065429585 -1.7865178e-07 -5.1649331e-07 -2.0704222e-07 1.875802e-07 -0.0065429585 0 6557100 -0.0065429587 -0.0065429587 -1.7435488e-07 -5.0316815e-07 -2.0177641e-07 1.8187993e-07 -0.0065429587 0 6557200 -0.0065429589 -0.0065429589 -1.7017159e-07 -4.9018773e-07 -1.966467e-07 1.7631966e-07 -0.0065429589 0 6557300 -0.0065429591 -0.0065429591 -1.660985e-07 -4.7754225e-07 -1.9164918e-07 1.7089594e-07 -0.0065429591 0 6557400 -0.0065429593 -0.0065429593 -1.6213229e-07 -4.652222e-07 -1.8678008e-07 1.6560542e-07 -0.0065429593 0 6557500 -0.0065429595 -0.0065429595 -1.5826977e-07 -4.5321836e-07 -1.8203573e-07 1.6044478e-07 -0.0065429595 0 6557600 -0.0065429597 -0.0065429597 -1.5450787e-07 -4.4152181e-07 -1.7741261e-07 1.554108e-07 -0.0065429597 0 6557700 -0.0065429599 -0.0065429599 -1.5084361e-07 -4.3012386e-07 -1.7290729e-07 1.5050033e-07 -0.0065429599 0 6557800 -0.0065429601 -0.0065429601 -1.4727407e-07 -4.190161e-07 -1.685164e-07 1.4571028e-07 -0.0065429601 0 6557900 -0.0065429602 -0.0065429602 -1.4379649e-07 -4.0819038e-07 -1.6423675e-07 1.4103765e-07 -0.0065429602 0 6558000 -0.0065429604 -0.0065429604 -1.4040817e-07 -3.9763879e-07 -1.600652e-07 1.3647948e-07 -0.0065429604 0 6558100 -0.0065429606 -0.0065429606 -1.3710647e-07 -3.8735362e-07 -1.5599869e-07 1.3203289e-07 -0.0065429606 0 6558200 -0.0065429608 -0.0065429608 -1.3388889e-07 -3.7732744e-07 -1.5203429e-07 1.2769507e-07 -0.0065429608 0 6558300 -0.0065429609 -0.0065429609 -1.3075296e-07 -3.6755303e-07 -1.4816913e-07 1.2346327e-07 -0.0065429609 0 6558400 -0.0065429611 -0.0065429611 -1.2769634e-07 -3.5802337e-07 -1.4440045e-07 1.1933481e-07 -0.0065429611 0 6558500 -0.0065429613 -0.0065429613 -1.2471671e-07 -3.4873165e-07 -1.4072555e-07 1.1530708e-07 -0.0065429613 0 6558600 -0.0065429615 -0.0065429615 -1.2181187e-07 -3.3967127e-07 -1.3714184e-07 1.1137752e-07 -0.0065429615 0 6558700 -0.0065429616 -0.0065429616 -1.1897966e-07 -3.3083584e-07 -1.3364676e-07 1.0754363e-07 -0.0065429616 0 6558800 -0.0065429618 -0.0065429618 -1.1621802e-07 -3.2221913e-07 -1.3023791e-07 1.0380298e-07 -0.0065429618 0 6558900 -0.006542962 -0.006542962 -1.1352492e-07 -3.1381511e-07 -1.2691285e-07 1.0015321e-07 -0.006542962 0 6559000 -0.0065429621 -0.0065429621 -1.1089843e-07 -3.0561794e-07 -1.2366932e-07 9.659198e-08 -0.0065429621 0 6559100 -0.0065429623 -0.0065429623 -1.0833662e-07 -2.9762192e-07 -1.2050503e-07 9.3117076e-08 -0.0065429623 0 6559200 -0.0065429625 -0.0065429625 -1.0583772e-07 -2.8982155e-07 -1.1741785e-07 8.972625e-08 -0.0065429625 0 6559300 -0.0065429626 -0.0065429626 -1.0339991e-07 -2.8221149e-07 -1.1440564e-07 8.6417389e-08 -0.0065429626 0 6559400 -0.0065429628 -0.0065429628 -1.0102151e-07 -2.7478654e-07 -1.1146637e-07 8.3188387e-08 -0.0065429628 0 6559500 -0.006542963 -0.006542963 -9.8700816e-08 -2.6754164e-07 -1.0859804e-07 8.0037225e-08 -0.006542963 0 6559600 -0.0065429631 -0.0065429631 -9.6436251e-08 -2.6047191e-07 -1.0579873e-07 7.6961885e-08 -0.0065429631 0 6559700 -0.0065429633 -0.0065429633 -9.4226242e-08 -2.5357261e-07 -1.0306656e-07 7.3960449e-08 -0.0065429633 0 6559800 -0.0065429634 -0.0065429634 -9.2069281e-08 -2.4683914e-07 -1.0039974e-07 7.1031043e-08 -0.0065429634 0 6559900 -0.0065429636 -0.0065429636 -8.9963886e-08 -2.40267e-07 -9.7796477e-08 6.8171819e-08 -0.0065429636 0 6560000 -0.0065429637 -0.0065429637 -8.7908662e-08 -2.3385188e-07 -9.5255082e-08 6.5380973e-08 -0.0065429637 0 6560100 -0.0065429639 -0.0065429639 -8.5902205e-08 -2.2758953e-07 -9.2773879e-08 6.265679e-08 -0.0065429639 0 6560200 -0.006542964 -0.006542964 -8.3943195e-08 -2.2147587e-07 -9.0351263e-08 5.9997552e-08 -0.006542964 0 6560300 -0.0065429642 -0.0065429642 -8.2030326e-08 -2.1550693e-07 -8.7985658e-08 5.7401606e-08 -0.0065429642 0 6560400 -0.0065429643 -0.0065429643 -8.0162361e-08 -2.0967885e-07 -8.5675571e-08 5.4867334e-08 -0.0065429643 0 6560500 -0.0065429645 -0.0065429645 -7.8338051e-08 -2.0398785e-07 -8.3419491e-08 5.2393191e-08 -0.0065429645 0 6560600 -0.0065429646 -0.0065429646 -7.6556244e-08 -1.9843034e-07 -8.1216012e-08 4.9977619e-08 -0.0065429646 0 6560617 -0.0065429647 -0.0065429647 -7.6257486e-08 -1.9749858e-07 -8.0846555e-08 4.957268e-08 -0.0065429647 0 Loop time of 43.3622 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654292896144 -0.00654296467338 -0.00654296467487 Force two-norm initial, final = 1.54634e-05 1.22216e-06 Force max component initial, final = 1.47472e-05 2.39627e-07 Final line search alpha, max atom move = 1 2.39627e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.455 | 39.455 | 39.455 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95659 | 0.95659 | 0.95659 | 0.0 | 2.21 Output | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.01 Modify | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.12 Other | | 2.895 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6560617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6560617 -0.0065445449 -0.0065445449 -0.0022842432 0.0019394528 -0.00079375673 -0.0079984257 -0.0065445449 0 6560700 -0.0065445496 -0.0065445496 -1.5780602e-06 1.0543784e-05 -7.3022978e-06 -7.9756664e-06 -0.0065445496 0 6560800 -0.0065445517 -0.0065445517 -1.5026822e-06 -3.8786453e-06 -1.7966003e-06 1.167199e-06 -0.0065445517 0 6560900 -0.0065445537 -0.0065445537 -1.4587678e-06 -3.8095259e-06 -1.7252105e-06 1.158433e-06 -0.0065445537 0 6561000 -0.0065445556 -0.0065445556 -1.4164167e-06 -3.7136852e-06 -1.6809616e-06 1.1453967e-06 -0.0065445556 0 6561100 -0.0065445575 -0.0065445575 -1.375568e-06 -3.62042e-06 -1.6380631e-06 1.1317792e-06 -0.0065445575 0 6561200 -0.0065445592 -0.0065445592 -1.3361585e-06 -3.5297313e-06 -1.5963986e-06 1.1176543e-06 -0.0065445592 0 6561300 -0.0065445608 -0.0065445608 -1.2981282e-06 -3.4415451e-06 -1.555929e-06 1.1030896e-06 -0.0065445608 0 6561400 -0.0065445624 -0.0065445624 -1.2614196e-06 -3.3557894e-06 -1.5166171e-06 1.0881476e-06 -0.0065445624 0 6561500 -0.0065445639 -0.0065445639 -1.2259785e-06 -3.2723942e-06 -1.4784269e-06 1.0728857e-06 -0.0065445639 0 6561600 -0.0065445654 -0.0065445654 -1.1917528e-06 -3.1912917e-06 -1.4413235e-06 1.0573568e-06 -0.0065445654 0 6561700 -0.0065445667 -0.0065445667 -1.1586932e-06 -3.1124159e-06 -1.4052733e-06 1.0416095e-06 -0.0065445667 0 6561800 -0.0065445681 -0.0065445681 -1.1267527e-06 -3.0357028e-06 -1.3702438e-06 1.0256886e-06 -0.0065445681 0 6561900 -0.0065445693 -0.0065445693 -1.0958863e-06 -2.9610902e-06 -1.3362036e-06 1.0096349e-06 -0.0065445693 0 6562000 -0.0065445705 -0.0065445705 -1.0660514e-06 -2.8885179e-06 -1.3031223e-06 9.9348601e-07 -0.0065445705 0 6562100 -0.0065445717 -0.0065445717 -1.0372072e-06 -2.8179273e-06 -1.2709706e-06 9.7727637e-07 -0.0065445717 0 6562200 -0.0065445728 -0.0065445728 -1.0093147e-06 -2.7492615e-06 -1.2397201e-06 9.6103739e-07 -0.0065445728 0 6562300 -0.0065445738 -0.0065445738 -9.8233698e-07 -2.6824653e-06 -1.2093433e-06 9.4479771e-07 -0.0065445738 0 6562400 -0.0065445748 -0.0065445748 -9.5623848e-07 -2.6174851e-06 -1.1798138e-06 9.2858347e-07 -0.0065445748 0 6562500 -0.0065445758 -0.0065445758 -9.309854e-07 -2.5542688e-06 -1.1511058e-06 9.1241843e-07 -0.0065445758 0 6562600 -0.0065445767 -0.0065445767 -9.0654545e-07 -2.492766e-06 -1.1231945e-06 8.9632411e-07 -0.0065445767 0 6562700 -0.0065445776 -0.0065445776 -8.8288774e-07 -2.4329274e-06 -1.0960559e-06 8.8032007e-07 -0.0065445776 0 6562800 -0.0065445785 -0.0065445785 -8.5998276e-07 -2.3747056e-06 -1.0696666e-06 8.6442392e-07 -0.0065445785 0 6562900 -0.0065445793 -0.0065445793 -8.3780234e-07 -2.3180542e-06 -1.0440043e-06 8.4865154e-07 -0.0065445793 0 6563000 -0.0065445801 -0.0065445801 -8.1631948e-07 -2.2629284e-06 -1.0190471e-06 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7.0020936e-07 -0.0065445861 0 6564000 -0.0065445866 -0.0065445866 -6.3468771e-07 -1.7865861e-06 -8.0393568e-07 6.8645867e-07 -0.0065445866 0 6564100 -0.0065445872 -0.0065445872 -6.1939408e-07 -1.7456262e-06 -7.8548095e-07 6.7292494e-07 -0.0065445872 0 6564200 -0.0065446456 -0.0065446456 -6.1502102e-07 -2.7956086e-06 1.5988671e-07 7.906588e-07 -0.0065446456 0 6564300 -0.0065446461 -0.0065446461 -5.9814165e-07 -1.6938361e-06 -7.5670663e-07 6.561178e-07 -0.0065446461 0 6564400 -0.0065446466 -0.0065446466 -5.8392375e-07 -1.6526116e-06 -7.4221557e-07 6.430559e-07 -0.0065446466 0 6564500 -0.0065446471 -0.0065446471 -5.7012064e-07 -1.615184e-06 -7.2541355e-07 6.3023563e-07 -0.0065446471 0 6564600 -0.0065446475 -0.0065446475 -5.5671701e-07 -1.5787425e-06 -7.0904777e-07 6.1763922e-07 -0.0065446475 0 6564700 -0.006544648 -0.006544648 -5.4369935e-07 -1.5432517e-06 -6.9311311e-07 6.0526676e-07 -0.006544648 0 6564800 -0.0065446484 -0.0065446484 -5.3105467e-07 -1.5086848e-06 -6.7759711e-07 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4.9362776e-07 -0.0065446518 0 6565800 -0.0065446521 -0.0065446521 -4.2259938e-07 -1.208453e-06 -5.4297713e-07 4.8363202e-07 -0.0065446521 0 6565900 -0.0065446524 -0.0065446524 -4.1333006e-07 -1.1824851e-06 -5.313441e-07 4.7383902e-07 -0.0065446524 0 6566000 -0.0065446527 -0.0065446527 -4.0431151e-07 -1.1571739e-06 -5.2000661e-07 4.6424594e-07 -0.0065446527 0 6566100 -0.006544653 -0.006544653 -3.9553582e-07 -1.132501e-06 -5.0895631e-07 4.5484986e-07 -0.006544653 0 6566200 -0.0065446533 -0.0065446533 -3.8699536e-07 -1.1084488e-06 -4.981851e-07 4.4564784e-07 -0.0065446533 0 6566300 -0.0065446536 -0.0065446536 -3.786828e-07 -1.0850001e-06 -4.8768514e-07 4.3663681e-07 -0.0065446536 0 6566400 -0.0065446539 -0.0065446539 -3.7059102e-07 -1.062138e-06 -4.7744879e-07 4.2781371e-07 -0.0065446539 0 6566500 -0.0065446542 -0.0065446542 -3.627132e-07 -1.0398464e-06 -4.6746865e-07 4.1917543e-07 -0.0065446542 0 6566600 -0.0065446544 -0.0065446544 -3.5504274e-07 -1.0181094e-06 -4.5773757e-07 4.107188e-07 -0.0065446544 0 6566700 -0.0065446547 -0.0065446547 -3.4757326e-07 -9.9691187e-07 -4.4824858e-07 4.0244067e-07 -0.0065446547 0 6566800 -0.0065446549 -0.0065446549 -3.4029863e-07 -9.762388e-07 -4.3899492e-07 3.9433785e-07 -0.0065446549 0 6566900 -0.0065446552 -0.0065446552 -3.332129e-07 -9.5607578e-07 -4.2997006e-07 3.8640714e-07 -0.0065446552 0 6567000 -0.0065446554 -0.0065446554 -3.2631036e-07 -9.3640881e-07 -4.2116762e-07 3.7864536e-07 -0.0065446554 0 6567100 -0.0065447136 -0.0065447136 -4.1320597e-07 -6.135114e-06 3.6306272e-06 1.2648688e-06 -0.0065447136 0 6567200 -0.0065447138 -0.0065447138 -3.2060404e-07 -9.3485016e-07 -4.0118847e-07 3.7422651e-07 -0.0065447138 0 6567300 -0.006544714 -0.006544714 -3.1400729e-07 -9.0299915e-07 -4.0548822e-07 3.6646549e-07 -0.006544714 0 6567400 -0.0065447143 -0.0065447143 -3.0758453e-07 -8.845661e-07 -3.9730474e-07 3.5911725e-07 -0.0065447143 0 6567500 -0.0065447145 -0.0065447145 -3.0132541e-07 -8.6661729e-07 -3.8928591e-07 3.5192697e-07 -0.0065447145 0 6567600 -0.0065447147 -0.0065447147 -2.9522503e-07 -8.4910489e-07 -3.8146205e-07 3.4489185e-07 -0.0065447147 0 6567700 -0.0065447149 -0.0065447149 -2.8927868e-07 -8.3201688e-07 -3.7382789e-07 3.3800873e-07 -0.0065447149 0 6567800 -0.0065447151 -0.0065447151 -2.8348181e-07 -8.153417e-07 -3.6637825e-07 3.312745e-07 -0.0065447151 0 6567900 -0.0065447153 -0.0065447153 -2.7783003e-07 -7.9906813e-07 -3.5910804e-07 3.2468609e-07 -0.0065447153 0 6568000 -0.0065447155 -0.0065447155 -2.7231906e-07 -7.8318524e-07 -3.5201237e-07 3.1824044e-07 -0.0065447155 0 6568100 -0.0065447157 -0.0065447157 -2.6694481e-07 -7.6768248e-07 -3.4508648e-07 3.1193453e-07 -0.0065447157 0 6568200 -0.0065447159 -0.0065447159 -2.6170327e-07 -7.5254951e-07 -3.3832573e-07 3.0576543e-07 -0.0065447159 0 6568300 -0.0065447161 -0.0065447161 -2.5659063e-07 -7.3777639e-07 -3.3172565e-07 2.9973016e-07 -0.0065447161 0 6568400 -0.0065447163 -0.0065447163 -2.5160315e-07 -7.233534e-07 -3.2528189e-07 2.9382584e-07 -0.0065447163 0 6568500 -0.0065447165 -0.0065447165 -2.4673721e-07 -7.092711e-07 -3.1899018e-07 2.8804964e-07 -0.0065447165 0 6568600 -0.0065447167 -0.0065447167 -2.4198937e-07 -6.9552037e-07 -3.1284645e-07 2.8239873e-07 -0.0065447167 0 6568700 -0.0065447168 -0.0065447168 -2.3735622e-07 -6.820923e-07 -3.0684671e-07 2.7687036e-07 -0.0065447168 0 6568800 -0.006544717 -0.006544717 -2.328345e-07 -6.6897827e-07 -3.0098708e-07 2.7146184e-07 -0.006544717 0 6568900 -0.0065447172 -0.0065447172 -2.2842108e-07 -6.5616986e-07 -2.9526382e-07 2.6617045e-07 -0.0065447172 0 6569000 -0.0065447173 -0.0065447173 -2.2411286e-07 -6.4365897e-07 -2.8967325e-07 2.6099362e-07 -0.0065447173 0 6569100 -0.0065447175 -0.0065447175 -2.1990692e-07 -6.3143766e-07 -2.8421185e-07 2.5592876e-07 -0.0065447175 0 6569200 -0.0065447177 -0.0065447177 -2.1580037e-07 -6.1949825e-07 -2.7887618e-07 2.5097333e-07 -0.0065447177 0 6569300 -0.0065447178 -0.0065447178 -2.1179043e-07 -6.0783327e-07 -2.7366289e-07 2.4612486e-07 -0.0065447178 0 6569400 -0.006544718 -0.006544718 -2.0787442e-07 -5.9643545e-07 -2.6856873e-07 2.4138092e-07 -0.006544718 0 6569500 -0.0065447181 -0.0065447181 -2.0404974e-07 -5.8529778e-07 -2.6359056e-07 2.3673913e-07 -0.0065447181 0 6569600 -0.0065447183 -0.0065447183 -2.0031385e-07 -5.7441338e-07 -2.5872531e-07 2.3219714e-07 -0.0065447183 0 6569700 -0.0065447184 -0.0065447184 -1.9666433e-07 -5.6377562e-07 -2.5397002e-07 2.2775265e-07 -0.0065447184 0 6569800 -0.0065447186 -0.0065447186 -1.9309879e-07 -5.5337801e-07 -2.493218e-07 2.2340345e-07 -0.0065447186 0 6569900 -0.0065447187 -0.0065447187 -1.8961494e-07 -5.432143e-07 -2.4477782e-07 2.1914732e-07 -0.0065447187 0 6570000 -0.0065447189 -0.0065447189 -1.8621055e-07 -5.3327837e-07 -2.4033539e-07 2.149821e-07 -0.0065447189 0 6570100 -0.006544719 -0.006544719 -1.8288348e-07 -5.235643e-07 -2.3599185e-07 2.1090571e-07 -0.006544719 0 6570200 -0.0065447191 -0.0065447191 -1.7963162e-07 -5.140663e-07 -2.3174461e-07 2.0691606e-07 -0.0065447191 0 6570300 -0.0065447193 -0.0065447193 -1.7645295e-07 -5.0477881e-07 -2.2759119e-07 2.0301116e-07 -0.0065447193 0 6570400 -0.0065447194 -0.0065447194 -1.7334551e-07 -4.9569638e-07 -2.2352916e-07 1.9918902e-07 -0.0065447194 0 6570500 -0.0065447195 -0.0065447195 -1.7030738e-07 -4.868137e-07 -2.1955617e-07 1.9544772e-07 -0.0065447195 0 6570600 -0.0065447197 -0.0065447197 -1.6733672e-07 -4.7812563e-07 -2.1566989e-07 1.9178536e-07 -0.0065447197 0 6570617 -0.0065447197 -0.0065447197 -1.6683829e-07 -4.7666766e-07 -2.1501769e-07 1.9117048e-07 -0.0065447197 0 Loop time of 43.3724 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654454485997 -0.00654471968905 -0.00654471969034 Force two-norm initial, final = 2.23914e-05 1.13446e-06 Force max component initial, final = 2.11653e-05 1.84913e-07 Final line search alpha, max atom move = 1 1.84913e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85826 | 0.85826 | 0.85826 | 0.0 | 1.98 Output | 0.0033724 | 0.0033724 | 0.0033724 | 0.0 | 0.01 Modify | 0.031234 | 0.031234 | 0.031234 | 0.0 | 0.07 Other | | 3.024 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6570617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570617 -0.0065467726 -0.0065467726 -0.0029513175 0.0023172847 -0.0010296311 -0.010141606 -0.0065467726 0 6570700 -0.0065467805 -0.0065467805 -2.106011e-06 1.3489438e-05 -9.1299673e-06 -1.0677503e-05 -0.0065467805 0 6570800 -0.0065467841 -0.0065467841 -2.0094895e-06 -4.5587761e-06 -2.5079632e-06 1.0382709e-06 -0.0065467841 0 6570900 -0.0065467875 -0.0065467875 -1.9516824e-06 -4.486625e-06 -2.4162099e-06 1.0477876e-06 -0.0065467875 0 6571000 -0.0065467908 -0.0065467908 -1.8959701e-06 -4.380697e-06 -2.3579314e-06 1.0507179e-06 -0.0065467908 0 6571100 -0.006546794 -0.006546794 -1.8422659e-06 -4.2774836e-06 -2.3013611e-06 1.0520471e-06 -0.006546794 0 6571200 -0.006546797 -0.006546797 -1.7904831e-06 -4.1770032e-06 -2.2463556e-06 1.0519095e-06 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-0.0065468752 -0.0065468752 -2.6201472e-07 -6.9369183e-07 -3.7175511e-07 2.7940279e-07 -0.0065468752 0 6580400 -0.0065468754 -0.0065468754 -2.5797327e-07 -6.8305996e-07 -3.6608496e-07 2.7522513e-07 -0.0065468754 0 6580500 -0.0065468756 -0.0065468756 -2.5401788e-07 -6.7264984e-07 -3.6053276e-07 2.7112895e-07 -0.0065468756 0 6580600 -0.0065468758 -0.0065468758 -2.5014632e-07 -6.6245595e-07 -3.5509557e-07 2.6711254e-07 -0.0065468758 0 6580617 -0.0065468759 -0.0065468759 -2.4949634e-07 -6.6074411e-07 -3.5418247e-07 2.6643757e-07 -0.0065468759 0 Loop time of 43.2455 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654677264411 -0.00654687586167 -0.00654687586378 Force two-norm initial, final = 2.83491e-05 1.45199e-06 Force max component initial, final = 2.68314e-05 3.3505e-07 Final line search alpha, max atom move = 1 3.3505e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.214 | 39.214 | 39.214 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8829 | 0.8829 | 0.8829 | 0.0 | 2.04 Output | 0.023769 | 0.023769 | 0.023769 | 0.0 | 0.05 Modify | 0.071915 | 0.071915 | 0.071915 | 0.0 | 0.17 Other | | 3.053 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6580617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6580617 -0.0065495508 -0.0065495508 -0.0038279906 0.0020374542 -0.0014650877 -0.012056338 -0.0065495508 0 6580700 -0.0065495619 -0.0065495619 -2.5620638e-06 1.5024094e-05 -9.6720918e-06 -1.3038193e-05 -0.0065495619 0 6580800 -0.0065495674 -0.0065495674 -2.4460475e-06 -4.7098807e-06 -3.2669691e-06 6.3870741e-07 -0.0065495674 0 6580900 -0.0065495726 -0.0065495726 -2.3762871e-06 -4.6418495e-06 -3.1592454e-06 6.7223352e-07 -0.0065495726 0 6581000 -0.0065495776 -0.0065495776 -2.3090981e-06 -4.5373276e-06 -3.0868231e-06 6.9685659e-07 -0.0065495776 0 6581100 -0.0065495824 -0.0065495824 -2.2443663e-06 -4.4353926e-06 -3.0164291e-06 7.1872277e-07 -0.0065495824 0 6581200 -0.006549587 -0.006549587 -2.181984e-06 -4.3360735e-06 -2.9479072e-06 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-0.0065497158 0 6590300 -0.0065497163 -0.0065497163 -3.4819245e-07 -8.0412375e-07 -5.4481277e-07 3.0435918e-07 -0.0065497163 0 6590400 -0.0065497167 -0.0065497167 -3.4325163e-07 -7.9282248e-07 -5.3718325e-07 3.0025084e-07 -0.0065497167 0 6590500 -0.0065497171 -0.0065497171 -3.3841309e-07 -7.8174952e-07 -5.2970757e-07 2.9621782e-07 -0.0065497171 0 6590600 -0.0065497175 -0.0065497175 -3.3367421e-07 -7.7089934e-07 -5.2238204e-07 2.9225874e-07 -0.0065497175 0 6590617 -0.0065497176 -0.0065497176 -3.3287832e-07 -7.6907656e-07 -5.2115136e-07 2.9159297e-07 -0.0065497176 0 Loop time of 43.2929 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654955081225 -0.00654971756952 -0.00654971757359 Force two-norm initial, final = 3.3456e-05 2.01675e-06 Force max component initial, final = 3.18896e-05 5.03908e-07 Final line search alpha, max atom move = 1 5.03908e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.97 | 38.97 | 38.97 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1148 | 1.1148 | 1.1148 | 0.0 | 2.58 Output | 0.044203 | 0.044203 | 0.044203 | 0.0 | 0.10 Modify | 0.067874 | 0.067874 | 0.067874 | 0.0 | 0.16 Other | | 3.096 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6590617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6590617 -0.0065525807 -0.0065525807 -0.0040468418 0.0025417632 -0.0014736847 -0.013208604 -0.0065525807 0 6590700 -0.0065525946 -0.0065525946 -2.8093032e-06 1.866516e-05 -1.1634839e-05 -1.545823e-05 -0.0065525946 0 6590800 -0.0065526018 -0.0065526018 -2.6859723e-06 -4.1532504e-06 -3.974496e-06 6.9829409e-08 -0.0065526018 0 6590900 -0.0065526087 -0.0065526087 -2.6102432e-06 -4.107487e-06 -3.8492193e-06 1.2597687e-07 -0.0065526087 0 6591000 -0.0065526153 -0.0065526153 -2.5373339e-06 -4.0181798e-06 -3.7649642e-06 1.7114217e-07 -0.0065526153 0 6591100 -0.0065526216 -0.0065526216 -2.4671149e-06 -3.9310247e-06 -3.6829814e-06 2.1266135e-07 -0.0065526216 0 6591200 -0.0065526277 -0.0065526277 -2.3994668e-06 -3.8460784e-06 -3.6030947e-06 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-0.006552813 -0.006552813 -4.1414302e-07 -7.754193e-07 -7.2547142e-07 2.5846167e-07 -0.006552813 0 6600400 -0.0065528137 -0.0065528137 -4.0868847e-07 -7.6522359e-07 -7.1593872e-07 2.5509691e-07 -0.0065528137 0 6600500 -0.0065528144 -0.0065528144 -4.0334366e-07 -7.55228e-07 -7.0659312e-07 2.5179016e-07 -0.0065528144 0 6600600 -0.0065528151 -0.0065528151 -3.9810579e-07 -7.4542782e-07 -6.974302e-07 2.4854065e-07 -0.0065528151 0 6600617 -0.0065528152 -0.0065528152 -3.9722579e-07 -7.4378089e-07 -6.9589036e-07 2.4799388e-07 -0.0065528152 0 Loop time of 43.4347 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655258071898 -0.00655281519797 -0.00655281520482 Force two-norm initial, final = 3.68236e-05 2.61828e-06 Force max component initial, final = 3.49268e-05 6.54552e-07 Final line search alpha, max atom move = 1 6.54552e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.46 | 39.46 | 39.46 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0175 | 1.0175 | 1.0175 | 0.0 | 2.34 Output | 0.0034022 | 0.0034022 | 0.0034022 | 0.0 | 0.01 Modify | 0.047396 | 0.047396 | 0.047396 | 0.0 | 0.11 Other | | 2.906 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6600617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6600617 -0.0065557235 -0.0065557235 -0.0040486826 0.0030914543 -0.0015740742 -0.013663428 -0.0065557235 0 6600700 -0.0065557393 -0.0065557393 -2.8370964e-06 2.3118025e-05 -1.444867e-05 -1.7180644e-05 -0.0065557393 0 6600800 -0.0065557477 -0.0065557477 -2.7154194e-06 -3.0005443e-06 -4.6128557e-06 -5.3285808e-07 -0.0065557477 0 6600900 -0.0065557557 -0.0065557557 -2.6397832e-06 -2.9888081e-06 -4.4705389e-06 -4.6000264e-07 -0.0065557557 0 6601000 -0.0065557635 -0.0065557635 -2.5669907e-06 -2.9248508e-06 -4.3765121e-06 -3.9960913e-07 -0.0065557635 0 6601100 -0.0065557709 -0.0065557709 -2.4969058e-06 -2.8624224e-06 -4.2849433e-06 -3.4335164e-07 -0.0065557709 0 6601200 -0.0065557781 -0.0065557781 -2.4294076e-06 -2.8016137e-06 -4.1956347e-06 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1.5446992e-07 -0.0065560135 0 6610300 -0.0065560145 -0.0065560145 -4.5234643e-07 -6.0415113e-07 -9.0516867e-07 1.5228052e-07 -0.0065560145 0 6610400 -0.0065560155 -0.0065560155 -4.4681504e-07 -5.9668712e-07 -8.9388402e-07 1.5012601e-07 -0.0065560155 0 6610500 -0.0065560166 -0.0065560166 -4.4139175e-07 -5.8936568e-07 -8.8281585e-07 1.4800627e-07 -0.0065560166 0 6610600 -0.0065560176 -0.0065560176 -4.3607384e-07 -5.8218352e-07 -8.7195916e-07 1.4592116e-07 -0.0065560176 0 6610617 -0.0065560177 -0.0065560177 -4.3518008e-07 -5.8097617e-07 -8.7013419e-07 1.4557012e-07 -0.0065560177 0 Loop time of 43.3778 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655572354538 -0.00655601772563 -0.00655601773564 Force two-norm initial, final = 3.84271e-05 3.16347e-06 Force max component initial, final = 3.61176e-05 7.77165e-07 Final line search alpha, max atom move = 1 7.77165e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.135 | 39.135 | 39.135 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.234 | 1.234 | 1.234 | 0.0 | 2.84 Output | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.01 Modify | 0.088081 | 0.088081 | 0.088081 | 0.0 | 0.20 Other | | 2.917 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6610617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6610617 -0.0065590112 -0.0065590112 -0.0041196645 0.0026163578 -0.0016077997 -0.013367552 -0.0065590112 0 6610700 -0.0065590268 -0.0065590268 -2.6452978e-06 2.3079186e-05 -1.368445e-05 -1.733063e-05 -0.0065590268 0 6610800 -0.0065590356 -0.0065590356 -2.5312666e-06 -1.517378e-06 -5.0845779e-06 -9.9184393e-07 -0.0065590356 0 6610900 -0.0065590441 -0.0065590441 -2.4617202e-06 -1.5327518e-06 -4.9394951e-06 -9.1291388e-07 -0.0065590441 0 6611000 -0.0065590523 -0.0065590523 -2.394819e-06 -1.4989022e-06 -4.8388679e-06 -8.4668681e-07 -0.0065590523 0 6611100 -0.0065590603 -0.0065590603 -2.3304286e-06 -1.4659182e-06 -4.7407847e-06 -7.8458275e-07 -0.0065590603 0 6611200 -0.0065590679 -0.0065590679 -2.268436e-06 -1.433894e-06 -4.6450589e-06 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2.546061e-08 -0.0065593249 0 6619400 -0.0065593263 -0.0065593263 -5.0870904e-07 -3.6510104e-07 -1.1855287e-06 2.4502579e-08 -0.0065593263 0 6619500 -0.0065593278 -0.0065593278 -5.0254585e-07 -3.6067473e-07 -1.1705141e-06 2.3551304e-08 -0.0065593278 0 6619600 -0.0065593292 -0.0065593292 -4.9650626e-07 -3.5633378e-07 -1.1557927e-06 2.2607752e-08 -0.0065593292 0 6619700 -0.0065593307 -0.0065593307 -4.90587e-07 -3.5207614e-07 -1.1413577e-06 2.1672821e-08 -0.0065593307 0 6619800 -0.0065593321 -0.0065593321 -4.8478493e-07 -3.4789982e-07 -1.1272023e-06 2.0747314e-08 -0.0065593321 0 6619900 -0.0065593335 -0.0065593335 -4.79097e-07 -3.4380291e-07 -1.1133201e-06 1.9831955e-08 -0.0065593335 0 6620000 -0.0065593348 -0.0065593348 -4.7352025e-07 -3.3978351e-07 -1.0997047e-06 1.892742e-08 -0.0065593348 0 6620100 -0.0065593362 -0.0065593362 -4.680518e-07 -3.3583978e-07 -1.0863499e-06 1.8034297e-08 -0.0065593362 0 6620200 -0.0065593375 -0.0065593375 -4.6268888e-07 -3.3196997e-07 -1.0732498e-06 1.7153105e-08 -0.0065593375 0 6620300 -0.0065593389 -0.0065593389 -4.5742881e-07 -3.2817233e-07 -1.0603984e-06 1.6284314e-08 -0.0065593389 0 6620400 -0.0065593402 -0.0065593402 -4.5226897e-07 -3.2444517e-07 -1.0477901e-06 1.5428354e-08 -0.0065593402 0 6620500 -0.0065593415 -0.0065593415 -4.4720682e-07 -3.2078686e-07 -1.0354192e-06 1.4585586e-08 -0.0065593415 0 6620600 -0.0065593428 -0.0065593428 -4.4223993e-07 -3.1719578e-07 -1.0232803e-06 1.3756316e-08 -0.0065593428 0 6620617 -0.006559343 -0.006559343 -4.4140486e-07 -3.1659186e-07 -1.0212394e-06 1.361671e-08 -0.006559343 0 Loop time of 43.2121 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655901122961 -0.00655934301192 -0.0065593430248 Force two-norm initial, final = 3.74968e-05 3.58887e-06 Force max component initial, final = 3.53238e-05 8.61412e-07 Final line search alpha, max atom move = 1 8.61412e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.596 | 38.596 | 38.596 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0394 | 1.0394 | 1.0394 | 0.0 | 2.41 Output | 0.04403 | 0.04403 | 0.04403 | 0.0 | 0.10 Modify | 0.092173 | 0.092173 | 0.092173 | 0.0 | 0.21 Other | | 3.441 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6620617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6620617 -0.0065620279 -0.0065620279 -0.0036410681 0.0024148357 -0.0015207582 -0.011817282 -0.0065620279 0 6620700 -0.0065620409 -0.0065620409 -2.1714291e-06 2.2917221e-05 -1.3601116e-05 -1.5830392e-05 -0.0065620409 0 6620800 -0.0065620488 -0.0065620488 -2.0773498e-06 3.9097577e-09 -5.134771e-06 -1.1011881e-06 -0.0065620488 0 6620900 -0.0065620565 -0.0065620565 -2.0220364e-06 -3.9529871e-08 -4.9933775e-06 -1.0332018e-06 -0.0065620565 0 6621000 -0.0065620638 -0.0065620638 -1.9688382e-06 -3.5786498e-08 -4.8940144e-06 -9.7671368e-07 -0.0065620638 0 6621100 -0.006562071 -0.006562071 -1.9176403e-06 -3.2221436e-08 -4.797129e-06 -9.2357055e-07 -0.006562071 0 6621200 -0.0065620779 -0.0065620779 -1.8683522e-06 -2.8938209e-08 -4.702545e-06 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-3.9457534e-06 -5.3840092e-07 -0.0065621315 0 6622200 -0.0065621366 -0.0065621366 -1.4635813e-06 -8.0988366e-09 -3.8712299e-06 -5.1141506e-07 -0.0065621366 0 6622300 -0.0065621416 -0.0065621416 -1.4304783e-06 -6.9257205e-09 -3.7984473e-06 -4.8606178e-07 -0.0065621416 0 6622400 -0.0065621465 -0.0065621465 -1.3984946e-06 -5.8755991e-09 -3.7273622e-06 -4.6224599e-07 -0.0065621465 0 6622500 -0.0065621512 -0.0065621512 -1.3675835e-06 -4.9398428e-09 -3.6579326e-06 -4.3987798e-07 -0.0065621512 0 6622600 -0.0065621558 -0.0065621558 -1.3377003e-06 -4.110416e-09 -3.5901173e-06 -4.1887323e-07 -0.0065621558 0 6622700 -0.0065621603 -0.0065621603 -1.3088027e-06 -3.379734e-09 -3.5238763e-06 -3.9915198e-07 -0.0065621603 0 6622800 -0.0065621647 -0.0065621647 -1.2808501e-06 -2.7407257e-09 -3.4591705e-06 -3.8063905e-07 -0.0065621647 0 6622900 -0.006562169 -0.006562169 -1.253804e-06 -2.1867225e-09 -3.3959619e-06 -3.6326353e-07 -0.006562169 0 6623000 -0.0065621732 -0.0065621732 -1.2276278e-06 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6630200 -0.0065623441 -0.0065623441 -4.2443979e-07 -1.4524365e-08 -1.1466682e-06 -1.1212678e-07 -0.0065623441 0 6630300 -0.0065623456 -0.0065623456 -4.2008577e-07 -1.4648889e-08 -1.1336674e-06 -1.1194099e-07 -0.0065623456 0 6630400 -0.0065623471 -0.0065623471 -4.1581111e-07 -1.4768902e-08 -1.1209082e-06 -1.1175622e-07 -0.0065623471 0 6630500 -0.0065623485 -0.0065623485 -4.1161385e-07 -1.48845e-08 -1.108385e-06 -1.11572e-07 -0.0065623485 0 6630600 -0.00656235 -0.00656235 -4.0749206e-07 -1.4995759e-08 -1.0960926e-06 -1.1138785e-07 -0.00656235 0 6630617 -0.0065623502 -0.0065623502 -4.0679872e-07 -1.5014243e-08 -1.0940254e-06 -1.1135652e-07 -0.0065623502 0 Loop time of 43.1807 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656202789655 -0.00656235018886 -0.00656235020323 Force two-norm initial, final = 3.33703e-05 3.78951e-06 Force max component initial, final = 3.12169e-05 8.82736e-07 Final line search alpha, max atom move = 1 8.82736e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.601 | 38.601 | 38.601 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4297 | 1.4297 | 1.4297 | 0.0 | 3.31 Output | 0.023886 | 0.023886 | 0.023886 | 0.0 | 0.06 Modify | 0.010806 | 0.010806 | 0.010806 | 0.0 | 0.03 Other | | 3.116 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6630617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630617 -0.0065643995 -0.0065643995 -0.0027388014 0.00197699 -0.0012902231 -0.008903171 -0.0065643995 0 6630700 -0.006564408 -0.006564408 -1.4989633e-06 1.9682115e-05 -1.2076684e-05 -1.2102321e-05 -0.006564408 0 6630800 -0.0065644136 -0.0065644136 -1.4334148e-06 1.0061087e-06 -4.5016297e-06 -8.0472329e-07 -0.0065644136 0 6630900 -0.006564419 -0.006564419 -1.3980783e-06 9.4945641e-07 -4.3808252e-06 -7.6286623e-07 -0.006564419 0 6631000 -0.0065644243 -0.0065644243 -1.3640759e-06 9.326105e-07 -4.2952738e-06 -7.2956442e-07 -0.0065644243 0 6631100 -0.0065644295 -0.0065644295 -1.3313271e-06 9.161151e-07 -4.2118685e-06 -6.9822772e-07 -0.0065644295 0 6631200 -0.0065644345 -0.0065644345 -1.2997753e-06 8.9987029e-07 -4.1304607e-06 -6.6873558e-07 -0.0065644345 0 6631300 -0.0065644393 -0.0065644393 -1.2693671e-06 8.8387785e-07 -4.0509992e-06 -6.4098007e-07 -0.0065644393 0 6631400 -0.0065644441 -0.0065644441 -1.2400516e-06 8.6813932e-07 -3.9734346e-06 -6.1485953e-07 -0.0065644441 0 6631500 -0.0065644487 -0.0065644487 -1.2117804e-06 8.5265572e-07 -3.8977187e-06 -5.9027819e-07 -0.0065644487 0 6631600 -0.0065644532 -0.0065644532 -1.1845076e-06 8.3742766e-07 -3.8238048e-06 -5.6714579e-07 -0.0065644532 0 6631700 -0.0065644576 -0.0065644576 -1.1581897e-06 8.224553e-07 -3.7516471e-06 -5.4537734e-07 -0.0065644576 0 6631800 -0.0065644618 -0.0065644618 -1.1327852e-06 8.0773843e-07 -3.6812012e-06 -5.2489272e-07 -0.0065644618 0 6631900 -0.006564466 -0.006564466 -1.1082546e-06 7.9327649e-07 -3.6124238e-06 -5.0561649e-07 -0.006564466 0 6632000 -0.0065644701 -0.0065644701 -1.0845606e-06 7.7906859e-07 -3.5452727e-06 -4.8747755e-07 -0.0065644701 0 6632100 -0.006564474 -0.006564474 -1.0616674e-06 7.6511355e-07 -3.4797069e-06 -4.7040891e-07 -0.006564474 0 6632200 -0.0065644779 -0.0065644779 -1.0395413e-06 7.5140991e-07 -3.4156863e-06 -4.5434751e-07 -0.0065644779 0 6632300 -0.0065644817 -0.0065644817 -1.0181499e-06 7.37956e-07 -3.3531719e-06 -4.3923385e-07 -0.0065644817 0 6632400 -0.0065644854 -0.0065644854 -9.9746261e-07 7.2474988e-07 -3.2921257e-06 -4.2501199e-07 -0.0065644854 0 6632500 -0.006564489 -0.006564489 -9.7745016e-07 7.1178946e-07 -3.2325108e-06 -4.1162911e-07 -0.006564489 0 6632600 -0.0065644926 -0.0065644926 -9.5808476e-07 6.9907242e-07 -3.1742911e-06 -3.9903556e-07 -0.0065644926 0 6632700 -0.006564496 -0.006564496 -9.3933992e-07 6.8659629e-07 -3.1174315e-06 -3.8718451e-07 -0.006564496 0 6632800 -0.0065644994 -0.0065644994 -9.2119041e-07 6.7435847e-07 -3.0618978e-06 -3.7603187e-07 -0.0065644994 0 6632900 -0.0065645028 -0.0065645028 -9.0361216e-07 6.6235623e-07 -3.0076566e-06 -3.6553609e-07 -0.0065645028 0 6633000 -0.006564506 -0.006564506 -8.8658228e-07 6.505867e-07 -2.9546755e-06 -3.5565804e-07 -0.006564506 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evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.736 | 38.736 | 38.736 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1647 | 1.1647 | 1.1647 | 0.0 | 2.70 Output | 0.023771 | 0.023771 | 0.023771 | 0.0 | 0.06 Modify | 0.030976 | 0.030976 | 0.030976 | 0.0 | 0.07 Other | | 3.122 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6640617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6640617 -0.0065657266 -0.0065657266 -0.0014053397 0.0012900865 -0.00090214298 -0.0046039626 -0.0065657266 0 6640700 -0.00656573 -0.00656573 -7.7934935e-07 1.2687185e-05 -8.7410739e-06 -6.2841589e-06 -0.00656573 0 6640800 -0.0065657327 -0.0065657327 -7.4683053e-07 1.0301004e-06 -2.9533012e-06 -3.1729078e-07 -0.0065657327 0 6640900 -0.0065657355 -0.0065657355 -7.3215318e-07 9.8532462e-07 -2.8764762e-06 -3.0530798e-07 -0.0065657355 0 6641000 -0.0065657382 -0.0065657382 -7.1798291e-07 9.6681689e-07 -2.8231915e-06 -2.9757409e-07 -0.0065657382 0 6641100 -0.0065657408 -0.0065657408 -7.0428202e-07 9.4878102e-07 -2.7712715e-06 -2.9035558e-07 -0.0065657408 0 6641200 -0.0065657434 -0.0065657434 -6.9103057e-07 9.3114179e-07 -2.720618e-06 -2.836155e-07 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= 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.954 | 38.954 | 38.954 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0341 | 1.0341 | 1.0341 | 0.0 | 2.40 Output | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.01 Modify | 0.092115 | 0.092115 | 0.092115 | 0.0 | 0.21 Other | | 3.084 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650617 -0.0065656998 -0.0065656998 0.00025978391 0.00039328653 -0.00038040336 0.00076646855 -0.0065656998 0 6650700 -0.0065657007 -0.0065657007 -1.9052878e-07 2.5013502e-06 -3.6671526e-06 5.9421601e-07 -0.0065657007 0 6650800 -0.0065657016 -0.0065657016 -1.9026152e-07 1.3812839e-07 -5.0146506e-07 -2.074479e-07 -0.0065657016 0 6650900 -0.0065657026 -0.0065657026 -1.8970535e-07 1.3139455e-07 -4.9469077e-07 -2.0581982e-07 -0.0065657026 0 6651000 -0.0065657036 -0.0065657036 -1.8914926e-07 1.3199128e-07 -4.9532288e-07 -2.0411618e-07 -0.0065657036 0 6651100 -0.0065657046 -0.0065657046 -1.885883e-07 1.3256663e-07 -4.958819e-07 -2.0244964e-07 -0.0065657046 0 6651200 -0.0065657055 -0.0065657055 -1.8802274e-07 1.3310163e-07 -4.9635147e-07 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atom move = 1 5.03713e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.943 | 38.943 | 38.943 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98975 | 0.98975 | 0.98975 | 0.0 | 2.31 Output | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.05 Modify | 0.051489 | 0.051489 | 0.051489 | 0.0 | 0.12 Other | | 2.925 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6660617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6660617 -0.0065642377 -0.0065642377 0.0020337619 -0.00060789814 0.00020255541 0.0065066285 -0.0065642377 0 6660700 -0.0065642409 -0.0065642409 1.7957495e-07 -8.6343143e-06 2.3708021e-06 6.8022371e-06 -0.0065642409 0 6660800 -0.0065642425 -0.0065642425 1.5205444e-07 -8.5119212e-07 2.4357943e-06 -1.1284388e-06 -0.0065642425 0 6660900 -0.0065642441 -0.0065642441 1.4990377e-07 -8.1202256e-07 2.3537867e-06 -1.0920529e-06 -0.0065642441 0 6661000 -0.0065642456 -0.0065642456 1.4759623e-07 -7.8669342e-07 2.2828159e-06 -1.0533338e-06 -0.0065642456 0 6661100 -0.006564247 -0.006564247 1.4513819e-07 -7.622604e-07 2.2140356e-06 -1.0163606e-06 -0.006564247 0 6661200 -0.0065642484 -0.0065642484 1.4254809e-07 -7.3865871e-07 2.1473481e-06 -9.8104507e-07 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-6.2444817e-08 1.2982657e-07 -1.4138391e-07 -0.0065642961 0 6669500 -0.0065642964 -0.0065642964 -2.5378758e-08 -6.0452116e-08 1.2362938e-07 -1.3931354e-07 -0.0065642964 0 6669600 -0.0065642968 -0.0065642968 -2.6070921e-08 -5.8510968e-08 1.1759351e-07 -1.3729531e-07 -0.0065642968 0 6669700 -0.0065642971 -0.0065642971 -2.6744358e-08 -5.6619915e-08 1.1171447e-07 -1.3532763e-07 -0.0065642971 0 6669800 -0.0065642975 -0.0065642975 -2.7399512e-08 -5.4777525e-08 1.0598793e-07 -1.3340894e-07 -0.0065642975 0 6669900 -0.0065642978 -0.0065642978 -2.8036852e-08 -5.2982424e-08 1.0040961e-07 -1.3153774e-07 -0.0065642978 0 6670000 -0.0065642982 -0.0065642982 -2.8656794e-08 -5.1233263e-08 9.4975434e-08 -1.2971255e-07 -0.0065642982 0 6670100 -0.0065642985 -0.0065642985 -2.9259797e-08 -4.9528788e-08 8.9681425e-08 -1.2793203e-07 -0.0065642985 0 6670200 -0.0065642988 -0.0065642988 -2.9846261e-08 -4.7867723e-08 8.4523718e-08 -1.2619478e-07 -0.0065642988 0 6670300 -0.0065642992 -0.0065642992 -3.0416604e-08 -4.6248852e-08 7.949856e-08 -1.2449952e-07 -0.0065642992 0 6670400 -0.0065642995 -0.0065642995 -3.0971227e-08 -4.4670997e-08 7.4602304e-08 -1.2284499e-07 -0.0065642995 0 6670500 -0.0065642998 -0.0065642998 -3.1510522e-08 -4.3133027e-08 6.9831439e-08 -1.2122998e-07 -0.0065642998 0 6670600 -0.0065643002 -0.0065643002 -3.2034871e-08 -4.1633823e-08 6.5182519e-08 -1.1965331e-07 -0.0065643002 0 6670617 -0.0065643002 -0.0065643002 -3.2122548e-08 -4.1382737e-08 6.4404096e-08 -1.19389e-07 -0.0065643002 0 Loop time of 43.1694 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656423773854 -0.006564300209 -0.00656430021229 Force two-norm initial, final = 1.77573e-05 1.8148e-06 Force max component initial, final = 1.71775e-05 3.62897e-07 Final line search alpha, max atom move = 1 3.62897e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.295 | 39.295 | 39.295 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0185 | 1.0185 | 1.0185 | 0.0 | 2.36 Output | 0.019675 | 0.019675 | 0.019675 | 0.0 | 0.05 Modify | 0.071894 | 0.071894 | 0.071894 | 0.0 | 0.17 Other | | 2.764 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6670617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6670617 -0.0065615462 -0.0065615462 0.0036297903 -0.0015616714 0.00074472955 0.011706313 -0.0065615462 0 6670700 -0.0065615562 -0.0065615562 4.0049753e-07 -1.7718475e-05 8.0875018e-06 1.0832465e-05 -0.0065615562 0 6670800 -0.0065615609 -0.0065615609 3.4962594e-07 -8.4674298e-07 5.1501501e-06 -3.2545293e-06 -0.0065615609 0 6670900 -0.0065615654 -0.0065615654 3.537117e-07 -7.8692203e-07 4.9796072e-06 -3.13155e-06 -0.0065615654 0 6671000 -0.0065615697 -0.0065615697 3.5683976e-07 -7.5946615e-07 4.8375065e-06 -3.0075211e-06 -0.0065615697 0 6671100 -0.0065615738 -0.0065615738 3.5906304e-07 -7.3326106e-07 4.7000082e-06 -2.889558e-06 -0.0065615738 0 6671200 -0.0065615776 -0.0065615776 3.6046276e-07 -7.0816998e-07 4.5668837e-06 -2.7773255e-06 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1.0991401e-06 -5.1415793e-07 -0.0065616544 0 6676800 -0.0065616549 -0.0065616549 1.4245367e-07 -1.445569e-07 1.0740099e-06 -5.0209198e-07 -0.0065616549 0 6676900 -0.0065616554 -0.0065616554 1.3931181e-07 -1.4121567e-07 1.0495525e-06 -4.9040135e-07 -0.0065616554 0 6677000 -0.0065616558 -0.0065616558 1.3623495e-07 -1.3797094e-07 1.0257476e-06 -4.7907183e-07 -0.0065616558 0 6677100 -0.0065616562 -0.0065616562 1.3322212e-07 -1.3481945e-07 1.0025757e-06 -4.6808987e-07 -0.0065616562 0 6677200 -0.0065616567 -0.0065616567 1.3027239e-07 -1.3175802e-07 9.8001764e-07 -4.5744245e-07 -0.0065616567 0 6677300 -0.0065616571 -0.0065616571 1.2738475e-07 -1.2878364e-07 9.5805513e-07 -4.4711725e-07 -0.0065616571 0 6677400 -0.0065616575 -0.0065616575 1.2455821e-07 -1.2589337e-07 9.3667034e-07 -4.3710234e-07 -0.0065616575 0 6677500 -0.0065616579 -0.0065616579 1.2179175e-07 -1.2308442e-07 9.1584607e-07 -4.273864e-07 -0.0065616579 0 6677600 -0.0065616583 -0.0065616583 1.1908432e-07 -1.203541e-07 8.9556564e-07 -4.1795857e-07 -0.0065616583 0 6677700 -0.0065616586 -0.0065616586 1.164349e-07 -1.1769982e-07 8.7581295e-07 -4.0880844e-07 -0.0065616586 0 6677800 -0.006561659 -0.006561659 1.1384241e-07 -1.1511908e-07 8.5657236e-07 -3.9992606e-07 -0.006561659 0 6677900 -0.0065616594 -0.0065616594 1.1130581e-07 -1.1260947e-07 8.3782879e-07 -3.9130191e-07 -0.0065616594 0 6678000 -0.0065616597 -0.0065616597 1.0882404e-07 -1.1016868e-07 8.1956762e-07 -3.829268e-07 -0.0065616597 0 6678100 -0.0065616601 -0.0065616601 1.0639605e-07 -1.0779449e-07 8.0177466e-07 -3.7479201e-07 -0.0065616601 0 6678200 -0.0065616604 -0.0065616604 1.0402078e-07 -1.0548476e-07 7.8443624e-07 -3.6688914e-07 -0.0065616604 0 6678300 -0.0065616608 -0.0065616608 1.0169717e-07 -1.0323743e-07 7.6753907e-07 -3.5921014e-07 -0.0065616608 0 6678400 -0.0065616611 -0.0065616611 9.9424178e-08 -1.010505e-07 7.5107031e-07 -3.5174727e-07 -0.0065616611 0 6678500 -0.0065616614 -0.0065616614 9.7200785e-08 -9.8922052e-08 7.3501751e-07 -3.4449311e-07 -0.0065616614 0 6678600 -0.0065616618 -0.0065616618 9.5025945e-08 -9.6850245e-08 7.1936865e-07 -3.3744057e-07 -0.0065616618 0 6678700 -0.0065616621 -0.0065616621 9.289865e-08 -9.4833297e-08 7.0411205e-07 -3.305828e-07 -0.0065616621 0 6678800 -0.0065616624 -0.0065616624 9.0817876e-08 -9.2869498e-08 6.8923638e-07 -3.2391326e-07 -0.0065616624 0 6678900 -0.0065616627 -0.0065616627 8.8782638e-08 -9.0957189e-08 6.7473073e-07 -3.1742563e-07 -0.0065616627 0 6679000 -0.006561663 -0.006561663 8.679195e-08 -8.9094775e-08 6.605845e-07 -3.1111388e-07 -0.006561663 0 6679100 -0.0065616633 -0.0065616633 8.4844841e-08 -8.7280711e-08 6.467874e-07 -3.0497217e-07 -0.0065616633 0 6679200 -0.0065616636 -0.0065616636 8.2940353e-08 -8.5513515e-08 6.3332949e-07 -2.9899492e-07 -0.0065616636 0 6679300 -0.0065616639 -0.0065616639 8.1077538e-08 -8.3791762e-08 6.2020114e-07 -2.9317677e-07 -0.0065616639 0 6679400 -0.0065616641 -0.0065616641 7.9255473e-08 -8.2114052e-08 6.07393e-07 -2.8751253e-07 -0.0065616641 0 6679500 -0.0065616644 -0.0065616644 7.7473249e-08 -8.0479049e-08 5.9489603e-07 -2.8199724e-07 -0.0065616644 0 6679600 -0.0065616647 -0.0065616647 7.5729953e-08 -7.8885486e-08 5.8270145e-07 -2.7662611e-07 -0.0065616647 0 6679700 -0.006561665 -0.006561665 7.4024716e-08 -7.73321e-08 5.7080078e-07 -2.7139453e-07 -0.006561665 0 6679800 -0.0065616652 -0.0065616652 7.2356663e-08 -7.5817695e-08 5.5918577e-07 -2.6629808e-07 -0.0065616652 0 6679900 -0.0065616655 -0.0065616655 7.0724956e-08 -7.4341087e-08 5.4784846e-07 -2.613325e-07 -0.0065616655 0 6680000 -0.0065616657 -0.0065616657 6.9128737e-08 -7.2901195e-08 5.3678108e-07 -2.5649367e-07 -0.0065616657 0 6680100 -0.006561666 -0.006561666 6.7567213e-08 -7.1496906e-08 5.2597616e-07 -2.5177762e-07 -0.006561666 0 6680200 -0.0065616663 -0.0065616663 6.603956e-08 -7.0127185e-08 5.1542642e-07 -2.4718056e-07 -0.0065616663 0 6680300 -0.0065616665 -0.0065616665 6.4545007e-08 -6.8790999e-08 5.0512481e-07 -2.4269879e-07 -0.0065616665 0 6680400 -0.0065616667 -0.0065616667 6.3082777e-08 -6.748739e-08 4.9506451e-07 -2.3832879e-07 -0.0065616667 0 6680500 -0.006561667 -0.006561667 6.165212e-08 -6.6215405e-08 4.8523889e-07 -2.3406712e-07 -0.006561667 0 6680600 -0.0065616672 -0.0065616672 6.0252292e-08 -6.4974127e-08 4.7564151e-07 -2.2991051e-07 -0.0065616672 0 6680617 -0.0065616673 -0.0065616673 6.0017331e-08 -6.4766104e-08 4.7403221e-07 -2.2921411e-07 -0.0065616673 0 Loop time of 43.3654 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656154618311 -0.00656166726111 -0.00656166726346 Force two-norm initial, final = 3.2062e-05 1.53541e-06 Force max component initial, final = 3.09085e-05 2.62814e-07 Final line search alpha, max atom move = 1 2.62814e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85592 | 0.85592 | 0.85592 | 0.0 | 1.97 Output | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.10 Modify | 0.047555 | 0.047555 | 0.047555 | 0.0 | 0.11 Other | | 2.681 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6680617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6680617 -0.006558277 -0.006558277 0.004456029 -0.0024049166 0.00080174122 0.014971262 -0.006558277 0 6680700 -0.0065582942 -0.0065582942 6.1683957e-07 -2.149487e-05 1.1461596e-05 1.1883792e-05 -0.0065582942 0 6680800 -0.0065583029 -0.0065583029 5.4911781e-07 6.0629319e-07 6.9745542e-06 -5.933494e-06 -0.0065583029 0 6680900 -0.0065583111 -0.0065583111 5.5938936e-07 6.3636964e-07 6.7413308e-06 -5.6995324e-06 -0.0065583111 0 6681000 -0.0065583189 -0.0065583189 5.6777162e-07 6.2524982e-07 6.5469688e-06 -5.4689038e-06 -0.0065583189 0 6681100 -0.0065583262 -0.0065583262 5.7439e-07 6.1396773e-07 6.35918e-06 -5.2499778e-06 -0.0065583262 0 6681200 -0.0065583332 -0.0065583332 5.7940415e-07 6.0265653e-07 6.1776315e-06 -5.0420756e-06 -0.0065583332 0 6681300 -0.0065583398 -0.0065583398 5.8296129e-07 5.913438e-07 6.0020961e-06 -4.8445561e-06 -0.0065583398 0 6681400 -0.0065583461 -0.0065583461 5.8519693e-07 5.8005397e-07 5.8323558e-06 -4.656819e-06 -0.0065583461 0 6681500 -0.006558352 -0.006558352 5.8623588e-07 5.6880893e-07 5.6682009e-06 -4.4783022e-06 -0.006558352 0 6681600 -0.0065583577 -0.0065583577 5.8619298e-07 5.5762821e-07 5.5094302e-06 -4.3084795e-06 -0.0065583577 0 6681700 -0.006558363 -0.006558363 5.8517393e-07 5.4652914e-07 5.3558502e-06 -4.1468576e-06 -0.006558363 0 6681800 -0.0065583681 -0.0065583681 5.832759e-07 5.3552707e-07 5.2072749e-06 -3.9929742e-06 -0.0065583681 0 6681900 -0.006558373 -0.006558373 5.8058826e-07 5.2463557e-07 5.0635253e-06 -3.8463961e-06 -0.006558373 0 6682000 -0.0065583776 -0.0065583776 5.7719312e-07 5.1386653e-07 4.9244297e-06 -3.7067169e-06 -0.0065583776 0 6682100 -0.006558382 -0.006558382 5.7316593e-07 5.0323036e-07 4.7898226e-06 -3.5735552e-06 -0.006558382 0 6682200 -0.0065583862 -0.0065583862 5.6857594e-07 4.9273606e-07 4.659545e-06 -3.4465533e-06 -0.0065583862 0 6682300 -0.0065583902 -0.0065583902 5.634867e-07 4.8239141e-07 4.533444e-06 -3.3253753e-06 -0.0065583902 0 6682400 -0.006558394 -0.006558394 5.5795653e-07 4.7220304e-07 4.4113723e-06 -3.2097058e-06 -0.006558394 0 6682500 -0.0065583977 -0.0065583977 5.520388e-07 4.6217651e-07 4.2931885e-06 -3.0992486e-06 -0.0065583977 0 6682600 -0.0065584011 -0.0065584011 5.4578249e-07 4.5231648e-07 4.1787562e-06 -2.9937252e-06 -0.0065584011 0 6682700 -0.0065584045 -0.0065584045 5.3923238e-07 4.4262674e-07 4.0679443e-06 -2.8928739e-06 -0.0065584045 0 6682800 -0.0065584076 -0.0065584076 5.3242943e-07 4.3311031e-07 3.9606266e-06 -2.7964486e-06 -0.0065584076 0 6682900 -0.0065584107 -0.0065584107 5.254111e-07 4.2376949e-07 3.8566818e-06 -2.704218e-06 -0.0065584107 0 6683000 -0.0065584136 -0.0065584136 5.1821155e-07 4.1460596e-07 3.7559928e-06 -2.6159641e-06 -0.0065584136 0 6683100 -0.0065584164 -0.0065584164 5.1086197e-07 4.0562084e-07 3.6584471e-06 -2.531482e-06 -0.0065584164 0 6683200 -0.006558419 -0.006558419 5.0339077e-07 3.968147e-07 3.5639362e-06 -2.4505786e-06 -0.006558419 0 6683300 -0.0065584216 -0.0065584216 4.9582379e-07 3.8818766e-07 3.4723558e-06 -2.3730721e-06 -0.0065584216 0 6683400 -0.0065584241 -0.0065584241 4.8818456e-07 3.7973947e-07 3.3836053e-06 -2.2987911e-06 -0.0065584241 0 6683500 -0.0065584264 -0.0065584264 4.804944e-07 3.7146943e-07 3.297588e-06 -2.2275742e-06 -0.0065584264 0 6683600 -0.0065584287 -0.0065584287 4.7277264e-07 3.6337656e-07 3.2142105e-06 -2.1592692e-06 -0.0065584287 0 6683700 -0.0065584309 -0.0065584309 4.6503679e-07 3.5545958e-07 3.133383e-06 -2.0937322e-06 -0.0065584309 0 6683800 -0.0065584329 -0.0065584329 4.5730265e-07 3.4771693e-07 3.0550189e-06 -2.0308279e-06 -0.0065584329 0 6683900 -0.006558435 -0.006558435 4.4958448e-07 3.4014685e-07 2.9790348e-06 -1.9704282e-06 -0.006558435 0 6684000 -0.0065584369 -0.0065584369 4.4189507e-07 3.3274733e-07 2.9053503e-06 -1.9124125e-06 -0.0065584369 0 6684100 -0.0065584388 -0.0065584388 4.3424592e-07 3.2551623e-07 2.833888e-06 -1.8566665e-06 -0.0065584388 0 6684200 -0.0065584406 -0.0065584406 4.2664732e-07 3.1845122e-07 2.7645732e-06 -1.8030825e-06 -0.0065584406 0 6684300 -0.0065584423 -0.0065584423 4.1910844e-07 3.1154987e-07 2.697334e-06 -1.7515585e-06 -0.0065584423 0 6684400 -0.006558444 -0.006558444 4.1163742e-07 3.0480962e-07 2.6321009e-06 -1.7019982e-06 -0.006558444 0 6684500 -0.0065584456 -0.0065584456 4.042415e-07 2.9822781e-07 2.568807e-06 -1.6543104e-06 -0.0065584456 0 6684600 -0.0065584471 -0.0065584471 3.9692701e-07 2.9180172e-07 2.5073881e-06 -1.6084087e-06 -0.0065584471 0 6684700 -0.0065584486 -0.0065584486 3.8969952e-07 2.8552853e-07 2.4477817e-06 -1.5642117e-06 -0.0065584486 0 6684800 -0.0065584501 -0.0065584501 3.8256389e-07 2.7940541e-07 2.3899281e-06 -1.5216418e-06 -0.0065584501 0 6684900 -0.0065584515 -0.0065584515 3.7552429e-07 2.7342946e-07 2.3337693e-06 -1.4806259e-06 -0.0065584515 0 6685000 -0.0065584528 -0.0065584528 3.6858431e-07 2.6759777e-07 2.2792496e-06 -1.4410944e-06 -0.0065584528 0 6685100 -0.0065584542 -0.0065584542 3.6174699e-07 2.619074e-07 2.2263153e-06 -1.4029817e-06 -0.0065584542 0 6685200 -0.0065584554 -0.0065584554 3.5501484e-07 2.563554e-07 2.1749144e-06 -1.3662253e-06 -0.0065584554 0 6685300 -0.0065584567 -0.0065584567 3.4838995e-07 2.5093882e-07 2.1249969e-06 -1.3307659e-06 -0.0065584567 0 6685400 -0.0065584579 -0.0065584579 3.4187396e-07 2.4565472e-07 2.0765145e-06 -1.2965473e-06 -0.0065584579 0 6685500 -0.006558459 -0.006558459 3.3546817e-07 2.4050016e-07 2.0294206e-06 -1.2635163e-06 -0.006558459 0 6685600 -0.0065584602 -0.0065584602 3.2917348e-07 2.3547223e-07 1.9836703e-06 -1.231622e-06 -0.0065584602 0 6685700 -0.0065584612 -0.0065584612 3.2299053e-07 2.3056802e-07 1.9392201e-06 -1.2008165e-06 -0.0065584612 0 6685800 -0.0065584623 -0.0065584623 3.1691964e-07 2.2578468e-07 1.8960282e-06 -1.1710539e-06 -0.0065584623 0 6685900 -0.0065584633 -0.0065584633 3.1096089e-07 2.2111934e-07 1.8540542e-06 -1.1422908e-06 -0.0065584633 0 6686000 -0.0065584643 -0.0065584643 3.0511415e-07 2.1656924e-07 1.813259e-06 -1.1144858e-06 -0.0065584643 0 6686100 -0.0065584653 -0.0065584653 2.9937905e-07 2.1213157e-07 1.7736051e-06 -1.0875995e-06 -0.0065584653 0 6686200 -0.0065584662 -0.0065584662 2.9375504e-07 2.0780361e-07 1.7350559e-06 -1.0615944e-06 -0.0065584662 0 6686300 -0.0065584672 -0.0065584672 2.8824141e-07 2.0358266e-07 1.6975766e-06 -1.036435e-06 -0.0065584672 0 6686400 -0.0065584681 -0.0065584681 2.8283731e-07 1.994661e-07 1.6611331e-06 -1.0120872e-06 -0.0065584681 0 6686500 -0.0065584689 -0.0065584689 2.7754174e-07 1.9545131e-07 1.6256927e-06 -9.8851877e-07 -0.0065584689 0 6686600 -0.0065584698 -0.0065584698 2.723536e-07 1.9153574e-07 1.5912238e-06 -9.6569876e-07 -0.0065584698 0 6686700 -0.0065584706 -0.0065584706 2.6727166e-07 1.8771686e-07 1.557696e-06 -9.4359782e-07 -0.0065584706 0 6686800 -0.0065584714 -0.0065584714 2.6229465e-07 1.8399225e-07 1.5250796e-06 -9.221879e-07 -0.0065584714 0 6686900 -0.0065584722 -0.0065584722 2.5742115e-07 1.8035946e-07 1.4933463e-06 -9.0144227e-07 -0.0065584722 0 6687000 -0.006558473 -0.006558473 2.5264973e-07 1.7681615e-07 1.4624685e-06 -8.813354e-07 -0.006558473 0 6687100 -0.0065584737 -0.0065584737 2.4797889e-07 1.7336e-07 1.4324196e-06 -8.6184292e-07 -0.0065584737 0 6687200 -0.0065584744 -0.0065584744 2.4340705e-07 1.6998875e-07 1.403174e-06 -8.4294158e-07 -0.0065584744 0 6687300 -0.0065584752 -0.0065584752 2.3893262e-07 1.6670018e-07 1.3747068e-06 -8.2460913e-07 -0.0065584752 0 6687400 -0.0065584758 -0.0065584758 2.3455398e-07 1.6349213e-07 1.3469941e-06 -8.0682434e-07 -0.0065584758 0 6687500 -0.0065584765 -0.0065584765 2.3026945e-07 1.603625e-07 1.3200128e-06 -7.8956691e-07 -0.0065584765 0 6687600 -0.0065584772 -0.0065584772 2.2607736e-07 1.573092e-07 1.2937403e-06 -7.7281742e-07 -0.0065584772 0 6687700 -0.0065584778 -0.0065584778 2.21976e-07 1.5433023e-07 1.2681551e-06 -7.5655733e-07 -0.0065584778 0 6687800 -0.0065584785 -0.0065584785 2.1796367e-07 1.5142361e-07 1.2432362e-06 -7.4076884e-07 -0.0065584785 0 6687900 -0.0065584791 -0.0065584791 2.1403865e-07 1.4858743e-07 1.2189635e-06 -7.2543498e-07 -0.0065584791 0 6688000 -0.0065584797 -0.0065584797 2.1019923e-07 1.4581982e-07 1.1953173e-06 -7.1053945e-07 -0.0065584797 0 6688100 -0.0065584803 -0.0065584803 2.0644368e-07 1.4311894e-07 1.1722788e-06 -6.9606669e-07 -0.0065584803 0 6688200 -0.0065584809 -0.0065584809 2.0277031e-07 1.4048302e-07 1.1498297e-06 -6.8200175e-07 -0.0065584809 0 6688300 -0.0065584814 -0.0065584814 1.9917741e-07 1.3791033e-07 1.1279522e-06 -6.6833033e-07 -0.0065584814 0 6688400 -0.006558482 -0.006558482 1.9566328e-07 1.3539917e-07 1.1066294e-06 -6.5503872e-07 -0.006558482 0 6688500 -0.0065584825 -0.0065584825 1.9222625e-07 1.3294789e-07 1.0858446e-06 -6.4211378e-07 -0.0065584825 0 6688600 -0.0065584831 -0.0065584831 1.8886467e-07 1.305549e-07 1.065582e-06 -6.2954288e-07 -0.0065584831 0 6688700 -0.0065584836 -0.0065584836 1.8557687e-07 1.2821863e-07 1.0458259e-06 -6.1731395e-07 -0.0065584836 0 6688800 -0.0065584841 -0.0065584841 1.8236124e-07 1.2593755e-07 1.0265616e-06 -6.0541539e-07 -0.0065584841 0 6688900 -0.0065584846 -0.0065584846 1.7921617e-07 1.2371019e-07 1.0077744e-06 -5.9383603e-07 -0.0065584846 0 6689000 -0.0065584851 -0.0065584851 1.7614008e-07 1.2153512e-07 9.8945033e-07 -5.8256522e-07 -0.0065584851 0 6689100 -0.0065584856 -0.0065584856 1.731314e-07 1.1941092e-07 9.7157593e-07 -5.7159265e-07 -0.0065584856 0 6689200 -0.0065584861 -0.0065584861 1.701886e-07 1.1733624e-07 9.5413804e-07 -5.6090847e-07 -0.0065584861 0 6689300 -0.0065584865 -0.0065584865 1.6731017e-07 1.1530974e-07 9.3712397e-07 -5.5050321e-07 -0.0065584865 0 6689400 -0.006558487 -0.006558487 1.6449461e-07 1.1333014e-07 9.2052144e-07 -5.4036774e-07 -0.006558487 0 6689500 -0.0065584874 -0.0065584874 1.6174047e-07 1.1139618e-07 9.0431857e-07 -5.3049333e-07 -0.0065584874 0 6689600 -0.0065584879 -0.0065584879 1.5904631e-07 1.0950664e-07 8.8850385e-07 -5.2087155e-07 -0.0065584879 0 6689700 -0.0065584883 -0.0065584883 1.5641073e-07 1.0766034e-07 8.7306612e-07 -5.1149428e-07 -0.0065584883 0 6689800 -0.0065584887 -0.0065584887 1.5383232e-07 1.0585611e-07 8.5799461e-07 -5.0235375e-07 -0.0065584887 0 6689900 -0.0065584891 -0.0065584891 1.5130976e-07 1.0409284e-07 8.432789e-07 -4.9344246e-07 -0.0065584891 0 6690000 -0.0065584895 -0.0065584895 1.488417e-07 1.0236944e-07 8.2890884e-07 -4.847532e-07 -0.0065584895 0 6690100 -0.0065584899 -0.0065584899 1.4642684e-07 1.0068485e-07 8.1487467e-07 -4.7627901e-07 -0.0065584899 0 6690200 -0.0065584903 -0.0065584903 1.4406392e-07 9.9038027e-08 8.0116691e-07 -4.6801319e-07 -0.0065584903 0 6690300 -0.0065584907 -0.0065584907 1.4175167e-07 9.742798e-08 7.8777637e-07 -4.5994933e-07 -0.0065584907 0 6690400 -0.0065584911 -0.0065584911 1.3948889e-07 9.5853731e-08 7.7469414e-07 -4.5208119e-07 -0.0065584911 0 6690500 -0.0065584915 -0.0065584915 1.3727438e-07 9.4314324e-08 7.6191163e-07 -4.444028e-07 -0.0065584915 0 6690600 -0.0065584918 -0.0065584918 1.3510697e-07 9.2808855e-08 7.4942047e-07 -4.3690842e-07 -0.0065584918 0 6690617 -0.0065584919 -0.0065584919 1.3474312e-07 9.2556245e-08 7.4732537e-07 -4.3565225e-07 -0.0065584919 0 Loop time of 43.2906 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655827698512 -0.00655849189721 -0.00655849190084 Force two-norm initial, final = 4.12643e-05 1.90604e-06 Force max component initial, final = 3.95381e-05 4.37266e-07 Final line search alpha, max atom move = 1 4.37266e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.071 | 39.071 | 39.071 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0067 | 1.0067 | 1.0067 | 0.0 | 2.33 Output | 0.019724 | 0.019724 | 0.019724 | 0.0 | 0.05 Modify | 0.031166 | 0.031166 | 0.031166 | 0.0 | 0.07 Other | | 3.162 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6690617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6690617 -0.0065544126 -0.0065544126 0.0054579885 -0.0028029919 0.001382637 0.017794321 -0.0065544126 0 6690700 -0.0065544366 -0.0065544366 9.1091733e-07 -2.3636263e-05 1.4528088e-05 1.1840927e-05 -0.0065544366 0 6690800 -0.0065544486 -0.0065544486 8.1957009e-07 3.0419775e-06 7.8730826e-06 -8.4563498e-06 -0.0065544486 0 6690900 -0.0065544599 -0.0065544599 8.3001542e-07 3.0087516e-06 7.6029717e-06 -8.121677e-06 -0.0065544599 0 6691000 -0.0065544706 -0.0065544706 8.3800957e-07 2.9274169e-06 7.3816252e-06 -7.7950134e-06 -0.0065544706 0 6691100 -0.0065544808 -0.0065544808 8.4373229e-07 2.8483665e-06 7.1679992e-06 -7.4851688e-06 -0.0065544808 0 6691200 -0.0065544904 -0.0065544904 8.4740154e-07 2.7716629e-06 6.961685e-06 -7.1911433e-06 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2.6730943e-07 5.2211409e-07 1.2578316e-06 -9.7801735e-07 -0.0065547099 0 6698700 -0.0065547108 -0.0065547108 2.6294952e-07 5.1318171e-07 1.2361859e-06 -9.6051907e-07 -0.0065547108 0 6698800 -0.0065547117 -0.0065547117 2.5868843e-07 5.0446943e-07 1.2150776e-06 -9.434817e-07 -0.0065547117 0 6698900 -0.0065547126 -0.0065547126 2.5452379e-07 4.9597074e-07 1.1944904e-06 -9.2688973e-07 -0.0065547126 0 6699000 -0.0065547134 -0.0065547134 2.5045328e-07 4.8767939e-07 1.1744088e-06 -9.1072834e-07 -0.0065547134 0 6699100 -0.0065547143 -0.0065547143 2.4647463e-07 4.7958929e-07 1.1548178e-06 -8.9498324e-07 -0.0065547143 0 6699200 -0.0065547151 -0.0065547151 2.425856e-07 4.7169457e-07 1.135703e-06 -8.7964074e-07 -0.0065547151 0 6699300 -0.0065547159 -0.0065547159 2.3878399e-07 4.6398954e-07 1.1170501e-06 -8.6468767e-07 -0.0065547159 0 6699400 -0.0065547167 -0.0065547167 2.3506767e-07 4.5646869e-07 1.0988457e-06 -8.5011137e-07 -0.0065547167 0 6699500 -0.0065547175 -0.0065547175 2.3143453e-07 4.491267e-07 1.0810766e-06 -8.3589969e-07 -0.0065547175 0 6699600 -0.0065547182 -0.0065547182 2.2788251e-07 4.4195841e-07 1.06373e-06 -8.2204092e-07 -0.0065547182 0 6699700 -0.006554719 -0.006554719 2.244096e-07 4.3495881e-07 1.0467938e-06 -8.0852384e-07 -0.006554719 0 6699800 -0.0065547197 -0.0065547197 2.2101382e-07 4.2812309e-07 1.030256e-06 -7.953376e-07 -0.0065547197 0 6699900 -0.0065547205 -0.0065547205 2.1769326e-07 4.2144654e-07 1.014105e-06 -7.8247181e-07 -0.0065547205 0 6700000 -0.0065547212 -0.0065547212 2.1444603e-07 4.1492465e-07 9.9832987e-07 -7.6991644e-07 -0.0065547212 0 6700100 -0.0065547219 -0.0065547219 2.1127027e-07 4.08553e-07 9.8291966e-07 -7.5766187e-07 -0.0065547219 0 6700200 -0.0065547226 -0.0065547226 2.081642e-07 4.0232736e-07 9.6786402e-07 -7.4569878e-07 -0.0065547226 0 6700300 -0.0065547233 -0.0065547233 2.0512608e-07 3.9624362e-07 9.5315286e-07 -7.3401824e-07 -0.0065547233 0 6700400 -0.0065547239 -0.0065547239 2.0215419e-07 3.9029778e-07 9.3877639e-07 -7.2261162e-07 -0.0065547239 0 6700500 -0.0065547246 -0.0065547246 1.9924683e-07 3.8448597e-07 9.2472516e-07 -7.1147064e-07 -0.0065547246 0 6700600 -0.0065547253 -0.0065547253 1.9640241e-07 3.7880447e-07 9.1099003e-07 -7.0058729e-07 -0.0065547253 0 6700617 -0.0065547254 -0.0065547254 1.9592499e-07 3.7785131e-07 9.0868585e-07 -6.9876218e-07 -0.0065547254 0 Loop time of 43.4005 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655441259194 -0.00655472536736 -0.00655472537386 Force two-norm initial, final = 4.90799e-05 2.54944e-06 Force max component initial, final = 4.70073e-05 6.49841e-07 Final line search alpha, max atom move = 1 6.49841e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.358 | 39.358 | 39.358 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76106 | 0.76106 | 0.76106 | 0.0 | 1.75 Output | 0.003407 | 0.003407 | 0.003407 | 0.0 | 0.01 Modify | 0.047406 | 0.047406 | 0.047406 | 0.0 | 0.11 Other | | 3.23 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6700617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6700617 -0.006552501 -0.006552501 0.0030716942 0.00056934489 -0.0008393639 0.0094851015 -0.006552501 0 6700700 -0.0065525086 -0.0065525086 9.2330119e-07 1.4198879e-06 -4.8089878e-06 6.1590035e-06 -0.0065525086 0 6700800 -0.006552513 -0.006552513 8.6474888e-07 1.9104385e-06 4.8494851e-06 -4.165677e-06 -0.006552513 0 6700900 -0.0065525172 -0.0065525172 8.5079661e-07 1.85151e-06 4.7338933e-06 -4.0330134e-06 -0.0065525172 0 6701000 -0.0065525213 -0.0065525213 8.367356e-07 1.8040728e-06 4.6082103e-06 -3.9020763e-06 -0.0065525213 0 6701100 -0.0065525252 -0.0065525252 8.2260034e-07 1.7581092e-06 4.4865959e-06 -3.776904e-06 -0.0065525252 0 6701200 -0.0065525289 -0.0065525289 8.0842832e-07 1.7135418e-06 4.3689355e-06 -3.6571924e-06 -0.0065525289 0 6701300 -0.0065525325 -0.0065525325 7.9425319e-07 1.6703269e-06 4.2550872e-06 -3.5426545e-06 -0.0065525325 0 6701400 -0.006552536 -0.006552536 7.8010518e-07 1.6284219e-06 4.1449142e-06 -3.4330207e-06 -0.006552536 0 6701500 -0.0065525393 -0.0065525393 7.660113e-07 1.5877857e-06 4.0382852e-06 -3.3280369e-06 -0.0065525393 0 6701600 -0.0065525425 -0.0065525425 7.5199568e-07 1.548378e-06 3.9350736e-06 -3.2274646e-06 -0.0065525425 0 6701700 -0.0065525456 -0.0065525456 7.3807978e-07 1.5101601e-06 3.835158e-06 -3.1310787e-06 -0.0065525456 0 6701800 -0.0065525485 -0.0065525485 7.2428263e-07 1.4730942e-06 3.7384214e-06 -3.0386677e-06 -0.0065525485 0 6701900 -0.0065525514 -0.0065525514 7.1062102e-07 1.4371437e-06 3.6447515e-06 -2.9500322e-06 -0.0065525514 0 6702000 -0.0065525541 -0.0065525541 6.9710971e-07 1.4022732e-06 3.5540399e-06 -2.864984e-06 -0.0065525541 0 6702100 -0.0065525568 -0.0065525568 6.837616e-07 1.3684483e-06 3.4661827e-06 -2.7833462e-06 -0.0065525568 0 6702200 -0.0065525594 -0.0065525594 6.705879e-07 1.3356355e-06 3.3810797e-06 -2.7049515e-06 -0.0065525594 0 6702300 -0.0065525619 -0.0065525619 6.5759827e-07 1.3038027e-06 3.2986344e-06 -2.6296422e-06 -0.0065525619 0 6702400 -0.0065525643 -0.0065525643 6.4480098e-07 1.2729185e-06 3.2187541e-06 -2.5572697e-06 -0.0065525643 0 6702500 -0.0065525666 -0.0065525666 6.32203e-07 1.2429525e-06 3.1413496e-06 -2.4876932e-06 -0.0065525666 0 6702600 -0.0065525689 -0.0065525689 6.1981012e-07 1.2138755e-06 3.066335e-06 -2.4207801e-06 -0.0065525689 0 6702700 -0.006552571 -0.006552571 6.0762711e-07 1.1856589e-06 2.9936273e-06 -2.3564049e-06 -0.006552571 0 6702800 -0.0065525732 -0.0065525732 5.9565777e-07 1.1582753e-06 2.9231472e-06 -2.2944491e-06 -0.0065525732 0 6702900 -0.0065525752 -0.0065525752 5.8390503e-07 1.1316979e-06 2.8548177e-06 -2.2348005e-06 -0.0065525752 0 6703000 -0.0065525772 -0.0065525772 5.7237102e-07 1.105901e-06 2.7885651e-06 -2.1773531e-06 -0.0065525772 0 6703100 -0.0065525792 -0.0065525792 5.6105718e-07 1.0808596e-06 2.7243183e-06 -2.1220063e-06 -0.0065525792 0 6703200 -0.0065525811 -0.0065525811 5.4996431e-07 1.0565495e-06 2.6620087e-06 -2.0686652e-06 -0.0065525811 0 6703300 -0.0065525829 -0.0065525829 5.3909264e-07 1.0329473e-06 2.6015703e-06 -2.0172397e-06 -0.0065525829 0 6703400 -0.0065525847 -0.0065525847 5.2844187e-07 1.0100303e-06 2.5429397e-06 -1.9676444e-06 -0.0065525847 0 6703500 -0.0065525864 -0.0065525864 5.1801123e-07 9.8777677e-07 2.4860555e-06 -1.9197986e-06 -0.0065525864 0 6703600 -0.0065525881 -0.0065525881 5.0779959e-07 9.661654e-07 2.4308588e-06 -1.8736254e-06 -0.0065525881 0 6703700 -0.0065525897 -0.0065525897 4.9780539e-07 9.4517572e-07 2.3772927e-06 -1.8290523e-06 -0.0065525897 0 6703800 -0.0065525914 -0.0065525914 4.8802678e-07 9.2478791e-07 2.3253025e-06 -1.78601e-06 -0.0065525914 0 6703900 -0.0065525929 -0.0065525929 4.7846161e-07 9.0498277e-07 2.2748352e-06 -1.7444332e-06 -0.0065525929 0 6704000 -0.0065525944 -0.0065525944 4.6910749e-07 8.8574178e-07 2.2258402e-06 -1.7042595e-06 -0.0065525944 0 6704100 -0.0065525959 -0.0065525959 4.5996181e-07 8.6704699e-07 2.1782682e-06 -1.6654298e-06 -0.0065525959 0 6704200 -0.0065525974 -0.0065525974 4.5102175e-07 8.4888106e-07 2.1320721e-06 -1.6278879e-06 -0.0065525974 0 6704300 -0.0065525988 -0.0065525988 4.4228433e-07 8.3122718e-07 2.0872062e-06 -1.5915804e-06 -0.0065525988 0 6704400 -0.0065526002 -0.0065526002 4.3374644e-07 8.1406917e-07 2.0436266e-06 -1.5564564e-06 -0.0065526002 0 6704500 -0.0065526016 -0.0065526016 4.2540484e-07 7.9739132e-07 2.0012909e-06 -1.5224677e-06 -0.0065526016 0 6704600 -0.0065526029 -0.0065526029 4.172562e-07 7.8117846e-07 1.9601583e-06 -1.4895682e-06 -0.0065526029 0 6704700 -0.0065526042 -0.0065526042 4.0929709e-07 7.6541591e-07 1.9201894e-06 -1.4577141e-06 -0.0065526042 0 6704800 -0.0065526055 -0.0065526055 4.0152402e-07 7.500895e-07 1.8813461e-06 -1.4268636e-06 -0.0065526055 0 6704900 -0.0065526067 -0.0065526067 3.9393347e-07 7.3518552e-07 1.8435919e-06 -1.396977e-06 -0.0065526067 0 6705000 -0.006552608 -0.006552608 3.8652185e-07 7.2069067e-07 1.8068912e-06 -1.3680164e-06 -0.006552608 0 6705100 -0.0065526091 -0.0065526091 3.7928558e-07 7.0659217e-07 1.7712101e-06 -1.3399456e-06 -0.0065526091 0 6705200 -0.0065526103 -0.0065526103 3.7222103e-07 6.928776e-07 1.7365156e-06 -1.3127302e-06 -0.0065526103 0 6705300 -0.0065526115 -0.0065526115 3.6532458e-07 6.7953496e-07 1.702776e-06 -1.2863372e-06 -0.0065526115 0 6705400 -0.0065526126 -0.0065526126 3.5859263e-07 6.6655268e-07 1.6699606e-06 -1.2607354e-06 -0.0065526126 0 6705500 -0.0065526137 -0.0065526137 3.5202156e-07 6.5391953e-07 1.6380398e-06 -1.2358947e-06 -0.0065526137 0 6705600 -0.0065526148 -0.0065526148 3.4560781e-07 6.416247e-07 1.6069852e-06 -1.2117864e-06 -0.0065526148 0 6705700 -0.0065526159 -0.0065526159 3.3934779e-07 6.2965767e-07 1.5767691e-06 -1.1883834e-06 -0.0065526159 0 6705800 -0.0065526169 -0.0065526169 3.33238e-07 6.1800833e-07 1.5473649e-06 -1.1656593e-06 -0.0065526169 0 6705900 -0.0065526179 -0.0065526179 3.2727492e-07 6.0666688e-07 1.5187471e-06 -1.1435892e-06 -0.0065526179 0 6706000 -0.006552619 -0.006552619 3.2145513e-07 5.9562383e-07 1.4908909e-06 -1.1221493e-06 -0.006552619 0 6706100 -0.0065526199 -0.0065526199 3.157752e-07 5.8487003e-07 1.4637722e-06 -1.1013166e-06 -0.0065526199 0 6706200 -0.0065526209 -0.0065526209 3.1023177e-07 5.7439661e-07 1.437368e-06 -1.0810694e-06 -0.0065526209 0 6706300 -0.0065526219 -0.0065526219 3.0482152e-07 5.64195e-07 1.4116561e-06 -1.0613865e-06 -0.0065526219 0 6706400 -0.0065526228 -0.0065526228 2.9954121e-07 5.542569e-07 1.3866148e-06 -1.0422481e-06 -0.0065526228 0 6706500 -0.0065526237 -0.0065526237 2.9438763e-07 5.4457432e-07 1.3622234e-06 -1.0236348e-06 -0.0065526237 0 6706600 -0.0065526247 -0.0065526247 2.8935761e-07 5.3513948e-07 1.3384617e-06 -1.0055283e-06 -0.0065526247 0 6706700 -0.0065526256 -0.0065526256 2.8444809e-07 5.2594491e-07 1.3153103e-06 -9.8791097e-07 -0.0065526256 0 6706800 -0.0065526264 -0.0065526264 2.7965601e-07 5.1698334e-07 1.2927506e-06 -9.7076586e-07 -0.0065526264 0 6706900 -0.0065526273 -0.0065526273 2.749784e-07 5.0824774e-07 1.2707643e-06 -9.5407681e-07 -0.0065526273 0 6707000 -0.0065526282 -0.0065526282 2.7041236e-07 4.9973135e-07 1.2493339e-06 -9.3782822e-07 -0.0065526282 0 6707100 -0.006552629 -0.006552629 2.6595502e-07 4.9142759e-07 1.2284427e-06 -9.220052e-07 -0.006552629 0 6707200 -0.0065526298 -0.0065526298 2.616036e-07 4.8333012e-07 1.2080741e-06 -9.0659342e-07 -0.0065526298 0 6707300 -0.0065526307 -0.0065526307 2.5735535e-07 4.7543278e-07 1.1882124e-06 -8.9157915e-07 -0.0065526307 0 6707400 -0.0065526315 -0.0065526315 2.5320762e-07 4.6772964e-07 1.1688424e-06 -8.7694916e-07 -0.0065526315 0 6707500 -0.0065526323 -0.0065526323 2.4915778e-07 4.6021495e-07 1.1499492e-06 -8.6269078e-07 -0.0065526323 0 6707600 -0.006552633 -0.006552633 2.4520329e-07 4.5288314e-07 1.1315186e-06 -8.4879187e-07 -0.006552633 0 6707700 -0.0065526338 -0.0065526338 2.4134165e-07 4.4572882e-07 1.1135368e-06 -8.3524067e-07 -0.0065526338 0 6707800 -0.0065526346 -0.0065526346 2.3757044e-07 4.3874679e-07 1.0959905e-06 -8.2202596e-07 -0.0065526346 0 6707900 -0.0065526353 -0.0065526353 2.3388728e-07 4.31932e-07 1.0788668e-06 -8.0913693e-07 -0.0065526353 0 6708000 -0.0065526361 -0.0065526361 2.3028985e-07 4.2527958e-07 1.0621531e-06 -7.9656314e-07 -0.0065526361 0 6708100 -0.0065526368 -0.0065526368 2.2677588e-07 4.1878479e-07 1.0458375e-06 -7.8429463e-07 -0.0065526368 0 6708200 -0.0065526375 -0.0065526375 2.2334321e-07 4.1244309e-07 1.0299083e-06 -7.7232171e-07 -0.0065526375 0 6708300 -0.0065526382 -0.0065526382 2.1998965e-07 4.0625003e-07 1.0143541e-06 -7.6063517e-07 -0.0065526382 0 6708400 -0.0065526389 -0.0065526389 2.1671312e-07 4.0020132e-07 9.9916411e-07 -7.4922606e-07 -0.0065526389 0 6708500 -0.0065526396 -0.0065526396 2.1351159e-07 3.9429283e-07 9.8432775e-07 -7.3808581e-07 -0.0065526396 0 6708600 -0.0065526403 -0.0065526403 2.1038307e-07 3.8852055e-07 9.6983479e-07 -7.2720612e-07 -0.0065526403 0 6708700 -0.0065526409 -0.0065526409 2.0732562e-07 3.8288057e-07 9.5567532e-07 -7.1657904e-07 -0.0065526409 0 6708800 -0.0065526416 -0.0065526416 2.0433737e-07 3.7736916e-07 9.4183981e-07 -7.0619688e-07 -0.0065526416 0 6708900 -0.0065526423 -0.0065526423 2.0141646e-07 3.7198266e-07 9.28319e-07 -6.9605226e-07 -0.0065526423 0 6709000 -0.0065526429 -0.0065526429 1.9856114e-07 3.6671753e-07 9.1510392e-07 -6.8613803e-07 -0.0065526429 0 6709100 -0.0065526435 -0.0065526435 1.9576965e-07 3.6157038e-07 9.0218589e-07 -6.7644732e-07 -0.0065526435 0 6709200 -0.0065526442 -0.0065526442 1.9304031e-07 3.5653788e-07 8.8955654e-07 -6.669735e-07 -0.0065526442 0 6709300 -0.0065526448 -0.0065526448 1.9037146e-07 3.5161683e-07 8.7720773e-07 -6.5771017e-07 -0.0065526448 0 6709400 -0.0065526454 -0.0065526454 1.8776152e-07 3.4680413e-07 8.6513159e-07 -6.4865116e-07 -0.0065526454 0 6709500 -0.006552646 -0.006552646 1.8520892e-07 3.4209677e-07 8.5332051e-07 -6.3979052e-07 -0.006552646 0 6709600 -0.0065526466 -0.0065526466 1.8271214e-07 3.3749184e-07 8.417671e-07 -6.3112251e-07 -0.0065526466 0 6709700 -0.0065526472 -0.0065526472 1.8026973e-07 3.3298651e-07 8.3046424e-07 -6.2264156e-07 -0.0065526472 0 6709800 -0.0065526478 -0.0065526478 1.7788023e-07 3.2857804e-07 8.19405e-07 -6.1434236e-07 -0.0065526478 0 6709900 -0.0065526484 -0.0065526484 1.7554227e-07 3.242638e-07 8.0858268e-07 -6.0621968e-07 -0.0065526484 0 6710000 -0.0065526489 -0.0065526489 1.7325447e-07 3.2004121e-07 7.9799078e-07 -5.9826857e-07 -0.0065526489 0 6710100 -0.0065526495 -0.0065526495 1.7101554e-07 3.1590779e-07 7.8762302e-07 -5.9048418e-07 -0.0065526495 0 6710200 -0.0065526501 -0.0065526501 1.6882419e-07 3.1186111e-07 7.7747332e-07 -5.8286187e-07 -0.0065526501 0 6710300 -0.0065526506 -0.0065526506 1.6667916e-07 3.0789885e-07 7.6753574e-07 -5.7539712e-07 -0.0065526506 0 6710400 -0.0065526512 -0.0065526512 1.6457927e-07 3.0401876e-07 7.5780462e-07 -5.6808557e-07 -0.0065526512 0 6710500 -0.0065526517 -0.0065526517 1.6252332e-07 3.002186e-07 7.4827437e-07 -5.6092302e-07 -0.0065526517 0 6710600 -0.0065526522 -0.0065526522 1.6051016e-07 2.9649626e-07 7.3893963e-07 -5.539054e-07 -0.0065526522 0 6710617 -0.0065526523 -0.0065526523 1.6017211e-07 2.9587105e-07 7.373718e-07 -5.5272653e-07 -0.0065526523 0 Loop time of 43.5869 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655250104417 -0.00655265231309 -0.00655265231838 Force two-norm initial, final = 2.61363e-05 2.29806e-06 Force max component initial, final = 2.50659e-05 5.71417e-07 Final line search alpha, max atom move = 1 5.71417e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.972 | 38.972 | 38.972 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2027 | 1.2027 | 1.2027 | 0.0 | 2.76 Output | 0.023939 | 0.023939 | 0.023939 | 0.0 | 0.05 Modify | 0.031256 | 0.031256 | 0.031256 | 0.0 | 0.07 Other | | 3.357 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6710617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710617 -0.0065482498 -0.0065482498 0.0060243269 -0.0029363366 0.0012521794 0.019757138 -0.0065482498 0 6710700 -0.0065482782 -0.0065482782 1.454096e-06 -2.1416447e-05 1.4409438e-05 1.1369297e-05 -0.0065482782 0 6710800 -0.0065482917 -0.0065482917 1.3300541e-06 5.6785952e-06 8.7227186e-06 -1.0411151e-05 -0.0065482917 0 6710900 -0.0065483045 -0.0065483045 1.3279409e-06 5.5627192e-06 8.4253736e-06 -1.000427e-05 -0.0065483045 0 6711000 -0.0065483167 -0.0065483167 1.3235635e-06 5.4026652e-06 8.1771508e-06 -9.6091254e-06 -0.0065483167 0 6711100 -0.0065483282 -0.0065483282 1.3171159e-06 5.2478982e-06 7.9378045e-06 -9.2343549e-06 -0.0065483282 0 6711200 -0.0065483391 -0.0065483391 1.3088284e-06 5.0983483e-06 7.7068731e-06 -8.8787363e-06 -0.0065483391 0 6711300 -0.0065483495 -0.0065483495 1.2989112e-06 4.9538284e-06 7.4840289e-06 -8.5411236e-06 -0.0065483495 0 6711400 -0.0065483594 -0.0065483594 1.2875564e-06 4.8141576e-06 7.2689584e-06 -8.220447e-06 -0.0065483594 0 6711500 -0.0065483688 -0.0065483688 1.2749386e-06 4.6791619e-06 7.0613615e-06 -7.9157076e-06 -0.0065483688 0 6711600 -0.0065483778 -0.0065483778 1.2612174e-06 4.5486737e-06 6.8609506e-06 -7.6259721e-06 -0.0065483778 0 6711700 -0.0065483864 -0.0065483864 1.2465378e-06 4.4225314e-06 6.6674502e-06 -7.3503682e-06 -0.0065483864 0 6711800 -0.0065483945 -0.0065483945 1.2310317e-06 4.3005795e-06 6.4805962e-06 -7.0880806e-06 -0.0065483945 0 6711900 -0.0065484023 -0.0065484023 1.2148192e-06 4.1826683e-06 6.3001357e-06 -6.8383463e-06 -0.0065484023 0 6712000 -0.0065484098 -0.0065484098 1.1980093e-06 4.0686533e-06 6.125826e-06 -6.6004515e-06 -0.0065484098 0 6712100 -0.0065484169 -0.0065484169 1.1807007e-06 3.9583957e-06 5.9574345e-06 -6.3737282e-06 -0.0065484169 0 6712200 -0.0065484237 -0.0065484237 1.1629831e-06 3.8517615e-06 5.7947383e-06 -6.1575506e-06 -0.0065484237 0 6712300 -0.0065484303 -0.0065484303 1.1449375e-06 3.7486218e-06 5.6375233e-06 -5.9513325e-06 -0.0065484303 0 6712400 -0.0065484365 -0.0065484365 1.1266375e-06 3.6488526e-06 5.4855843e-06 -5.7545245e-06 -0.0065484365 0 6712500 -0.0065484426 -0.0065484426 1.108149e-06 3.552334e-06 5.3387246e-06 -5.5666115e-06 -0.0065484426 0 6712600 -0.0065484483 -0.0065484483 1.0895319e-06 3.4589511e-06 5.196755e-06 -5.3871104e-06 -0.0065484483 0 6712700 -0.0065484539 -0.0065484539 1.0708398e-06 3.3685927e-06 5.0594944e-06 -5.2155677e-06 -0.0065484539 0 6712800 -0.0065484592 -0.0065484592 1.0521209e-06 3.2811521e-06 4.9267686e-06 -5.0515578e-06 -0.0065484592 0 6712900 -0.0065484643 -0.0065484643 1.0334186e-06 3.1965263e-06 4.7984105e-06 -4.8946811e-06 -0.0065484643 0 6713000 -0.0065484693 -0.0065484693 1.0147713e-06 3.1146161e-06 4.6742598e-06 -4.744562e-06 -0.0065484693 0 6713100 -0.006548474 -0.006548474 9.9621361e-07 3.0353261e-06 4.5541623e-06 -4.6008476e-06 -0.006548474 0 6713200 -0.0065484786 -0.0065484786 9.7777614e-07 2.9585642e-06 4.4379702e-06 -4.463206e-06 -0.0065484786 0 6713300 -0.0065484831 -0.0065484831 9.5948603e-07 2.8842419e-06 4.3255412e-06 -4.331325e-06 -0.0065484831 0 6713400 -0.0065484873 -0.0065484873 9.4136725e-07 2.8122737e-06 4.2167389e-06 -4.2049109e-06 -0.0065484873 0 6713500 -0.0065484915 -0.0065484915 9.2344084e-07 2.7425775e-06 4.1114322e-06 -4.0836872e-06 -0.0065484915 0 6713600 -0.0065484955 -0.0065484955 9.057252e-07 2.6750741e-06 4.0094949e-06 -3.9673934e-06 -0.0065484955 0 6713700 -0.0065484993 -0.0065484993 8.8823633e-07 2.609687e-06 3.910806e-06 -3.855784e-06 -0.0065484993 0 6713800 -0.0065485031 -0.0065485031 8.7098803e-07 2.5463429e-06 3.815249e-06 -3.7486279e-06 -0.0065485031 0 6713900 -0.0065485067 -0.0065485067 8.5399209e-07 2.4849709e-06 3.7227121e-06 -3.6457068e-06 -0.0065485067 0 6714000 -0.0065485102 -0.0065485102 8.3725848e-07 2.4255028e-06 3.6330877e-06 -3.5468151e-06 -0.0065485102 0 6714100 -0.0065485136 -0.0065485136 8.2079555e-07 2.3678728e-06 3.5462723e-06 -3.4517585e-06 -0.0065485136 0 6714200 -0.0065485169 -0.0065485169 8.0461015e-07 2.3120176e-06 3.4621666e-06 -3.3603537e-06 -0.0065485169 0 6714300 -0.0065485201 -0.0065485201 7.8870774e-07 2.2578761e-06 3.3806748e-06 -3.2724277e-06 -0.0065485201 0 6714400 -0.0065485232 -0.0065485232 7.7309263e-07 2.2053896e-06 3.3017049e-06 -3.1878167e-06 -0.0065485232 0 6714500 -0.0065485263 -0.0065485263 7.5776797e-07 2.1545014e-06 3.2251686e-06 -3.1063661e-06 -0.0065485263 0 6714600 -0.0065485292 -0.0065485292 7.4273592e-07 2.1051568e-06 3.1509807e-06 -3.0279298e-06 -0.0065485292 0 6714700 -0.0065485321 -0.0065485321 7.2799778e-07 2.0573033e-06 3.0790593e-06 -2.9523693e-06 -0.0065485321 0 6714800 -0.0065485349 -0.0065485349 7.1355401e-07 2.0108901e-06 3.0093257e-06 -2.8795537e-06 -0.0065485349 0 6714900 -0.0065485376 -0.0065485376 6.9940437e-07 1.9658683e-06 2.9417039e-06 -2.8093591e-06 -0.0065485376 0 6715000 -0.0065485403 -0.0065485403 6.8554796e-07 1.9221909e-06 2.8761211e-06 -2.7416681e-06 -0.0065485403 0 6715100 -0.0065485429 -0.0065485429 6.7198333e-07 1.8798124e-06 2.812507e-06 -2.6763693e-06 -0.0065485429 0 6715200 -0.0065485454 -0.0065485454 6.587085e-07 1.838689e-06 2.7507939e-06 -2.6133574e-06 -0.0065485454 0 6715300 -0.0065485479 -0.0065485479 6.4572103e-07 1.7987786e-06 2.6909169e-06 -2.5525324e-06 -0.0065485479 0 6715400 -0.0065485503 -0.0065485503 6.3301813e-07 1.7600404e-06 2.6328133e-06 -2.4937993e-06 -0.0065485503 0 6715500 -0.0065485526 -0.0065485526 6.2059659e-07 1.7224353e-06 2.5764227e-06 -2.4370682e-06 -0.0065485526 0 6715600 -0.0065485549 -0.0065485549 6.0845295e-07 1.6859255e-06 2.5216869e-06 -2.3822536e-06 -0.0065485549 0 6715700 -0.0065485572 -0.0065485572 5.9658346e-07 1.6504744e-06 2.4685502e-06 -2.3292742e-06 -0.0065485572 0 6715800 -0.0065485594 -0.0065485594 5.8498414e-07 1.616047e-06 2.4169585e-06 -2.2780531e-06 -0.0065485594 0 6715900 -0.0065485615 -0.0065485615 5.7365084e-07 1.5826093e-06 2.36686e-06 -2.2285168e-06 -0.0065485615 0 6716000 -0.0065485636 -0.0065485636 5.625792e-07 1.5501287e-06 2.3182046e-06 -2.1805957e-06 -0.0065485636 0 6716100 -0.0065485657 -0.0065485657 5.5176477e-07 1.5185736e-06 2.2709442e-06 -2.1342234e-06 -0.0065485657 0 6716200 -0.0065485677 -0.0065485677 5.4120296e-07 1.4879136e-06 2.2250323e-06 -2.089337e-06 -0.0065485677 0 6716300 -0.0065485697 -0.0065485697 5.3088909e-07 1.4581194e-06 2.1804242e-06 -2.0458762e-06 -0.0065485697 0 6716400 -0.0065485716 -0.0065485716 5.2081843e-07 1.4291627e-06 2.1370767e-06 -2.0037841e-06 -0.0065485716 0 6716500 -0.0065485736 -0.0065485736 5.1098617e-07 1.4010162e-06 2.0949483e-06 -1.963006e-06 -0.0065485736 0 6716600 -0.0065485754 -0.0065485754 5.013875e-07 1.3736536e-06 2.053999e-06 -1.9234901e-06 -0.0065485754 0 6716700 -0.0065485773 -0.0065485773 4.9201756e-07 1.3470495e-06 2.0141901e-06 -1.8851869e-06 -0.0065485773 0 6716800 -0.0065485791 -0.0065485791 4.828715e-07 1.3211794e-06 1.9754844e-06 -1.8480493e-06 -0.0065485791 0 6716900 -0.0065485808 -0.0065485808 4.7394449e-07 1.2960197e-06 1.9378459e-06 -1.8120322e-06 -0.0065485808 0 6717000 -0.0065485826 -0.0065485826 4.6523166e-07 1.2715475e-06 1.9012402e-06 -1.7770926e-06 -0.0065485826 0 6717100 -0.0065485843 -0.0065485843 4.5672825e-07 1.2477407e-06 1.8656337e-06 -1.7431896e-06 -0.0065485843 0 6717200 -0.006548586 -0.006548586 4.4842946e-07 1.2245783e-06 1.8309942e-06 -1.7102841e-06 -0.006548586 0 6717300 -0.0065485876 -0.0065485876 4.4033057e-07 1.2020395e-06 1.7972909e-06 -1.6783387e-06 -0.0065485876 0 6717400 -0.0065485892 -0.0065485892 4.3242692e-07 1.1801047e-06 1.7644935e-06 -1.6473175e-06 -0.0065485892 0 6717500 -0.0065485908 -0.0065485908 4.2471387e-07 1.1587548e-06 1.7325734e-06 -1.6171866e-06 -0.0065485908 0 6717600 -0.0065485924 -0.0065485924 4.1718686e-07 1.1379712e-06 1.7015025e-06 -1.5879131e-06 -0.0065485924 0 6717700 -0.0065485939 -0.0065485939 4.098414e-07 1.1177362e-06 1.6712539e-06 -1.5594659e-06 -0.0065485939 0 6717800 -0.0065485954 -0.0065485954 4.0267304e-07 1.0980326e-06 1.6418017e-06 -1.5318152e-06 -0.0065485954 0 6717900 -0.0065485969 -0.0065485969 3.9567744e-07 1.0788438e-06 1.6131209e-06 -1.5049323e-06 -0.0065485969 0 6718000 -0.0065485984 -0.0065485984 3.888503e-07 1.0601536e-06 1.5851872e-06 -1.4787899e-06 -0.0065485984 0 6718100 -0.0065485999 -0.0065485999 3.8218743e-07 1.0419467e-06 1.5579772e-06 -1.4533617e-06 -0.0065485999 0 6718200 -0.0065486013 -0.0065486013 3.7568468e-07 1.0242081e-06 1.5314685e-06 -1.4286226e-06 -0.0065486013 0 6718300 -0.0065486027 -0.0065486027 3.69338e-07 1.0069233e-06 1.5056393e-06 -1.4045486e-06 -0.0065486027 0 6718400 -0.0065486041 -0.0065486041 3.6314342e-07 9.900784e-07 1.4804685e-06 -1.3811166e-06 -0.0065486041 0 6718500 -0.0065486055 -0.0065486055 3.5709706e-07 9.7365989e-07 1.4559359e-06 -1.3583046e-06 -0.0065486055 0 6718600 -0.0065486068 -0.0065486068 3.5119511e-07 9.5765473e-07 1.4320218e-06 -1.3360912e-06 -0.0065486068 0 6718700 -0.0065486081 -0.0065486081 3.4543384e-07 9.4205035e-07 1.4087074e-06 -1.3144562e-06 -0.0065486081 0 6718800 -0.0065486094 -0.0065486094 3.3980961e-07 9.2683459e-07 1.3859743e-06 -1.29338e-06 -0.0065486094 0 6718900 -0.0065486107 -0.0065486107 3.3431884e-07 9.1199569e-07 1.3638049e-06 -1.272844e-06 -0.0065486107 0 6719000 -0.006548612 -0.006548612 3.2895808e-07 8.9752231e-07 1.3421821e-06 -1.2528301e-06 -0.006548612 0 6719100 -0.0065486133 -0.0065486133 3.237239e-07 8.8340344e-07 1.3210894e-06 -1.2333211e-06 -0.0065486133 0 6719200 -0.0065486145 -0.0065486145 3.1861301e-07 8.696285e-07 1.3005109e-06 -1.2143004e-06 -0.0065486145 0 6719300 -0.0065486157 -0.0065486157 3.1362216e-07 8.5618722e-07 1.2804313e-06 -1.195752e-06 -0.0065486157 0 6719400 -0.0065486169 -0.0065486169 3.0874818e-07 8.4306969e-07 1.2608355e-06 -1.1776607e-06 -0.0065486169 0 6719500 -0.0065486181 -0.0065486181 3.0398799e-07 8.3026631e-07 1.2417093e-06 -1.1600117e-06 -0.0065486181 0 6719600 -0.0065486193 -0.0065486193 2.993386e-07 8.1776782e-07 1.2230388e-06 -1.1427908e-06 -0.0065486193 0 6719700 -0.0065486205 -0.0065486205 2.9479708e-07 8.0556526e-07 1.2048104e-06 -1.1259845e-06 -0.0065486205 0 6719800 -0.0065486216 -0.0065486216 2.9036055e-07 7.9364995e-07 1.1870113e-06 -1.1095795e-06 -0.0065486216 0 6719900 -0.0065486227 -0.0065486227 2.8602626e-07 7.8201351e-07 1.1696287e-06 -1.0935635e-06 -0.0065486227 0 6720000 -0.0065486239 -0.0065486239 2.8179148e-07 7.7064784e-07 1.1526507e-06 -1.0779241e-06 -0.0065486239 0 6720100 -0.006548625 -0.006548625 2.7765357e-07 7.5954508e-07 1.1360654e-06 -1.0626498e-06 -0.006548625 0 6720200 -0.0065486261 -0.0065486261 2.7360998e-07 7.4869765e-07 1.1198615e-06 -1.0477292e-06 -0.0065486261 0 6720300 -0.0065486271 -0.0065486271 2.6965819e-07 7.3809821e-07 1.1040279e-06 -1.0331516e-06 -0.0065486271 0 6720400 -0.0065486282 -0.0065486282 2.6579577e-07 7.2773965e-07 1.0885541e-06 -1.0189065e-06 -0.0065486282 0 6720500 -0.0065486293 -0.0065486293 2.6202035e-07 7.1761511e-07 1.0734298e-06 -1.0049838e-06 -0.0065486293 0 6720600 -0.0065486303 -0.0065486303 2.5832962e-07 7.0771791e-07 1.0586449e-06 -9.9137396e-07 -0.0065486303 0 6720617 -0.0065486305 -0.0065486305 2.5771045e-07 7.0605753e-07 1.0561645e-06 -9.8909071e-07 -0.0065486305 0 Loop time of 43.5831 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654824984051 -0.00654863047421 -0.00654863048455 Force two-norm initial, final = 5.4284e-05 3.21582e-06 Force max component initial, final = 5.22226e-05 8.01511e-07 Final line search alpha, max atom move = 1 8.01511e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3584 | 1.3584 | 1.3584 | 0.0 | 3.12 Output | 0.023859 | 0.023859 | 0.023859 | 0.0 | 0.05 Modify | 0.068035 | 0.068035 | 0.068035 | 0.0 | 0.16 Other | | 3.084 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6720617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720617 -0.0065449023 -0.0065449023 0.0051342837 -0.0028782441 0.00076818386 0.017512911 -0.0065449023 0 6720700 -0.0065449269 -0.0065449269 1.7338588e-06 -1.5806099e-05 1.2633024e-05 8.374652e-06 -0.0065449269 0 6720800 -0.0065449399 -0.0065449399 1.6117458e-06 7.4708886e-06 8.1331279e-06 -1.0768779e-05 -0.0065449399 0 6720900 -0.0065449523 -0.0065449523 1.5974463e-06 7.2923634e-06 7.8610496e-06 -1.0361074e-05 -0.0065449523 0 6721000 -0.0065449641 -0.0065449641 1.5815077e-06 7.0795407e-06 7.6313268e-06 -9.9663445e-06 -0.0065449641 0 6721100 -0.0065449754 -0.0065449754 1.5641018e-06 6.8741123e-06 7.40983e-06 -9.591637e-06 -0.0065449754 0 6721200 -0.0065449861 -0.0065449861 1.5454246e-06 6.6758932e-06 7.1961396e-06 -9.2357591e-06 -0.0065449861 0 6721300 -0.0065449963 -0.0065449963 1.5256541e-06 6.4846052e-06 6.9899512e-06 -8.8975941e-06 -0.0065449963 0 6721400 -0.006545006 -0.006545006 1.5049518e-06 6.2999813e-06 6.7909735e-06 -8.5760996e-06 -0.006545006 0 6721500 -0.0065450153 -0.0065450153 1.483464e-06 6.1217659e-06 6.5989274e-06 -8.2703015e-06 -0.0065450153 0 6721600 -0.0065450242 -0.0065450242 1.4613232e-06 5.9497138e-06 6.4135457e-06 -7.9792899e-06 -0.0065450242 0 6721700 -0.0065450327 -0.0065450327 1.4386493e-06 5.7835898e-06 6.2345721e-06 -7.7022139e-06 -0.0065450327 0 6721800 -0.0065450408 -0.0065450408 1.4155506e-06 5.6231685e-06 6.0617611e-06 -7.4382778e-06 -0.0065450408 0 6721900 -0.0065450486 -0.0065450486 1.3921247e-06 5.4682337e-06 5.8948776e-06 -7.1867373e-06 -0.0065450486 0 6721913 -0.0065450495 -0.0065450495 1.3892958e-06 5.4500002e-06 5.8752391e-06 -7.1573518e-06 -0.0065450495 0 Loop time of 5.65863 on 1 procs for 1296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065449022624 -0.00654504948437 -0.00654504948437 Force two-norm initial, final = 4.84748e-05 8.70928e-06 Force max component initial, final = 4.63096e-05 2.82799e-06 Final line search alpha, max atom move = 0.5 1.414e-06 Iterations, force evaluations = 1296 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0073 | 5.0073 | 5.0073 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 3.00 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.03 Other | | 0.4794 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6721913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721913 -0.0065415477 -0.0065415477 0.0048268358 -0.0032342642 0.0010954312 0.01661934 -0.0065415477 0 6722000 -0.0065415868 -0.0065415868 1.844052e-06 -4.3485279e-06 1.8721512e-05 -8.8408279e-06 -0.0065415868 0 6722100 -0.0065416161 -0.0065416161 1.8016332e-06 1.4339139e-05 1.216051e-05 -2.1094749e-05 -0.0065416161 0 6722200 -0.0065416439 -0.0065416439 1.8255015e-06 1.3917777e-05 1.1746139e-05 -2.0187412e-05 -0.0065416439 0 6722300 -0.0065416702 -0.0065416702 1.8430254e-06 1.3477146e-05 1.1378236e-05 -1.9326306e-05 -0.0065416702 0 6722400 -0.0065416951 -0.0065416951 1.8548347e-06 1.3053452e-05 1.1024367e-05 -1.8513315e-05 -0.0065416951 0 6722500 -0.0065417187 -0.0065417187 1.8615294e-06 1.2646043e-05 1.0683847e-05 -1.7745302e-05 -0.0065417187 0 6722600 -0.0065417411 -0.0065417411 1.8636554e-06 1.2254212e-05 1.0356112e-05 -1.7019357e-05 -0.0065417411 0 6722700 -0.0065417624 -0.0065417624 1.8617092e-06 1.1877282e-05 1.0040624e-05 -1.6332779e-05 -0.0065417624 0 6722800 -0.0065417826 -0.0065417826 1.856142e-06 1.1514613e-05 9.7368714e-06 -1.5683059e-05 -0.0065417826 0 6722900 -0.0065418019 -0.0065418019 1.847364e-06 1.1165593e-05 9.4443661e-06 -1.5067867e-05 -0.0065418019 0 6723000 -0.0065418202 -0.0065418202 1.8357479e-06 1.0829642e-05 9.1626417e-06 -1.448504e-05 -0.0065418202 0 6723100 -0.0065418376 -0.0065418376 1.8216319e-06 1.0506205e-05 8.8912536e-06 -1.3932563e-05 -0.0065418376 0 6723200 -0.0065418543 -0.0065418543 1.8053233e-06 1.0194756e-05 8.6297773e-06 -1.3408563e-05 -0.0065418543 0 6723300 -0.0065418701 -0.0065418701 1.7871003e-06 9.8947912e-06 8.3778076e-06 -1.2911298e-05 -0.0065418701 0 6723400 -0.0065418853 -0.0065418853 1.7672155e-06 9.6058325e-06 8.1349573e-06 -1.2439143e-05 -0.0065418853 0 6723500 -0.0065418998 -0.0065418998 1.7458974e-06 9.3274229e-06 7.9008566e-06 -1.1990587e-05 -0.0065418998 0 6723600 -0.0065419137 -0.0065419137 1.7233529e-06 9.0591267e-06 7.6751524e-06 -1.156422e-05 -0.0065419137 0 6723700 -0.006541927 -0.006541927 1.6997692e-06 8.8005282e-06 7.4575068e-06 -1.1158727e-05 -0.006541927 0 6723800 -0.0065419398 -0.0065419398 1.6753152e-06 8.5512307e-06 7.247597e-06 -1.0772882e-05 -0.0065419398 0 6723900 -0.006541952 -0.006541952 1.6501434e-06 8.3108553e-06 7.0451144e-06 -1.040554e-05 -0.006541952 0 6724000 -0.0065419638 -0.0065419638 1.6243912e-06 8.0790406e-06 6.8497639e-06 -1.0055631e-05 -0.0065419638 0 6724100 -0.0065419751 -0.0065419751 1.5981826e-06 7.8554409e-06 6.6612629e-06 -9.7221561e-06 -0.0065419751 0 6724200 -0.0065419859 -0.0065419859 1.5716286e-06 7.6397264e-06 6.4793414e-06 -9.4041821e-06 -0.0065419859 0 6724300 -0.0065419964 -0.0065419964 1.5448291e-06 7.4315815e-06 6.3037408e-06 -9.100835e-06 -0.0065419964 0 6724400 -0.0065420064 -0.0065420064 1.5178736e-06 7.2307048e-06 6.1342137e-06 -8.8112978e-06 -0.0065420064 0 6724500 -0.0065420161 -0.0065420161 1.490842e-06 7.0368082e-06 5.9705232e-06 -8.5348053e-06 -0.0065420161 0 6724600 -0.0065420255 -0.0065420255 1.4638058e-06 6.849616e-06 5.8124425e-06 -8.270641e-06 -0.0065420255 0 6724700 -0.0065420345 -0.0065420345 1.4368285e-06 6.6688646e-06 5.6597545e-06 -8.0181335e-06 -0.0065420345 0 6724800 -0.0065420433 -0.0065420433 1.4099665e-06 6.4943018e-06 5.512251e-06 -7.7766534e-06 -0.0065420433 0 6724900 -0.0065420517 -0.0065420517 1.3832696e-06 6.3256863e-06 5.3697329e-06 -7.5456103e-06 -0.0065420517 0 6725000 -0.0065420599 -0.0065420599 1.356782e-06 6.162787e-06 5.2320092e-06 -7.3244503e-06 -0.0065420599 0 6725100 -0.0065420678 -0.0065420678 1.3305422e-06 6.005383e-06 5.098897e-06 -7.1126534e-06 -0.0065420678 0 6725200 -0.0065420754 -0.0065420754 1.3045841e-06 5.8532626e-06 4.970221e-06 -6.9097312e-06 -0.0065420754 0 6725300 -0.0065420829 -0.0065420829 1.2789371e-06 5.706223e-06 4.845813e-06 -6.7152247e-06 -0.0065420829 0 6725400 -0.0065420901 -0.0065420901 1.2536265e-06 5.56407e-06 4.725512e-06 -6.5287025e-06 -0.0065420901 0 6725500 -0.0065420971 -0.0065420971 1.2286742e-06 5.4266178e-06 4.6091635e-06 -6.3497587e-06 -0.0065420971 0 6725600 -0.0065421039 -0.0065421039 1.2040986e-06 5.293688e-06 4.4966193e-06 -6.1780116e-06 -0.0065421039 0 6725700 -0.0065421105 -0.0065421105 1.1799152e-06 5.1651099e-06 4.3877374e-06 -6.0131016e-06 -0.0065421105 0 6725800 -0.0065421169 -0.0065421169 1.156137e-06 5.0407198e-06 4.2823814e-06 -5.8546903e-06 -0.0065421169 0 6725900 -0.0065421232 -0.0065421232 1.1327743e-06 4.9203608e-06 4.1804206e-06 -5.7024586e-06 -0.0065421232 0 6726000 -0.0065421293 -0.0065421293 1.1098354e-06 4.8038825e-06 4.0817295e-06 -5.5561057e-06 -0.0065421293 0 6726100 -0.0065421352 -0.0065421352 1.0873267e-06 4.6911405e-06 3.9861878e-06 -5.4153481e-06 -0.0065421352 0 6726200 -0.006542141 -0.006542141 1.0652528e-06 4.5819965e-06 3.8936799e-06 -5.2799181e-06 -0.006542141 0 6726300 -0.0065421466 -0.0065421466 1.0436165e-06 4.4763179e-06 3.8040948e-06 -5.1495631e-06 -0.0065421466 0 6726400 -0.0065421521 -0.0065421521 1.0224196e-06 4.3739771e-06 3.7173261e-06 -5.0240445e-06 -0.0065421521 0 6726500 -0.0065421575 -0.0065421575 1.0016623e-06 4.2748522e-06 3.6332716e-06 -4.903137e-06 -0.0065421575 0 6726600 -0.0065421627 -0.0065421627 9.8134377e-07 4.1788257e-06 3.551833e-06 -4.7866274e-06 -0.0065421627 0 6726700 -0.0065421679 -0.0065421679 9.6146234e-07 4.0857851e-06 3.4729162e-06 -4.6743143e-06 -0.0065421679 0 6726800 -0.0065421729 -0.0065421729 9.420153e-07 3.9956225e-06 3.3964305e-06 -4.566007e-06 -0.0065421729 0 6726900 -0.0065421778 -0.0065421778 9.2299923e-07 3.908234e-06 3.3222889e-06 -4.4615252e-06 -0.0065421778 0 6727000 -0.0065421826 -0.0065421826 9.0440999e-07 3.8235201e-06 3.2504079e-06 -4.360698e-06 -0.0065421826 0 6727100 -0.0065421873 -0.0065421873 8.8624286e-07 3.741385e-06 3.1807071e-06 -4.2633636e-06 -0.0065421873 0 6727200 -0.0065421919 -0.0065421919 8.6849262e-07 3.6617369e-06 3.1131095e-06 -4.1693686e-06 -0.0065421919 0 6727300 -0.0065421964 -0.0065421964 8.5115357e-07 3.5844876e-06 3.0475407e-06 -4.0785676e-06 -0.0065421964 0 6727400 -0.0065422008 -0.0065422008 8.3421967e-07 3.5095521e-06 2.9839296e-06 -3.9908227e-06 -0.0065422008 0 6727500 -0.0065422051 -0.0065422051 8.176845e-07 3.4368491e-06 2.9222075e-06 -3.9060031e-06 -0.0065422051 0 6727600 -0.0065422093 -0.0065422093 8.015414e-07 3.3663001e-06 2.8623086e-06 -3.8239846e-06 -0.0065422093 0 6727700 -0.0065422135 -0.0065422135 7.8578348e-07 3.29783e-06 2.8041695e-06 -3.7446491e-06 -0.0065422135 0 6727800 -0.0065422176 -0.0065422176 7.7040365e-07 3.2313663e-06 2.7477294e-06 -3.6678847e-06 -0.0065422176 0 6727900 -0.0065422216 -0.0065422216 7.5539469e-07 3.1668394e-06 2.6929294e-06 -3.5935848e-06 -0.0065422216 0 6728000 -0.0065422255 -0.0065422255 7.4074926e-07 3.1041825e-06 2.6397134e-06 -3.5216481e-06 -0.0065422255 0 6728100 -0.0065422294 -0.0065422294 7.2645995e-07 3.0433311e-06 2.588027e-06 -3.4519783e-06 -0.0065422294 0 6728200 -0.0065422332 -0.0065422332 7.1251927e-07 2.9842235e-06 2.5378182e-06 -3.3844838e-06 -0.0065422332 0 6728300 -0.0065422369 -0.0065422369 6.9891973e-07 2.9268e-06 2.4890365e-06 -3.3190774e-06 -0.0065422369 0 6728400 -0.0065422406 -0.0065422406 6.8565383e-07 2.8710035e-06 2.4416339e-06 -3.2556759e-06 -0.0065422406 0 6728500 -0.0065422442 -0.0065422442 6.7271406e-07 2.8167788e-06 2.3955636e-06 -3.1942002e-06 -0.0065422442 0 6728600 -0.0065422478 -0.0065422478 6.6009297e-07 2.7640728e-06 2.350781e-06 -3.1345749e-06 -0.0065422478 0 6728700 -0.0065422513 -0.0065422513 6.4778315e-07 2.7128346e-06 2.307243e-06 -3.0767281e-06 -0.0065422513 0 6728800 -0.0065422547 -0.0065422547 6.3577723e-07 2.6630149e-06 2.2649081e-06 -3.0205913e-06 -0.0065422547 0 6728900 -0.0065422581 -0.0065422581 6.2406794e-07 2.6145666e-06 2.2237362e-06 -2.966099e-06 -0.0065422581 0 6729000 -0.0065422614 -0.0065422614 6.1264807e-07 2.5674441e-06 2.183689e-06 -2.9131889e-06 -0.0065422614 0 6729100 -0.0065422647 -0.0065422647 6.0151053e-07 2.5216035e-06 2.1447294e-06 -2.8618012e-06 -0.0065422647 0 6729200 -0.0065422679 -0.0065422679 5.9064831e-07 2.4770025e-06 2.1068216e-06 -2.8118792e-06 -0.0065422679 0 6729300 -0.0065422711 -0.0065422711 5.800545e-07 2.4336007e-06 2.0699313e-06 -2.7633685e-06 -0.0065422711 0 6729400 -0.0065422742 -0.0065422742 5.6972232e-07 2.3913586e-06 2.0340253e-06 -2.716217e-06 -0.0065422742 0 6729500 -0.0065422773 -0.0065422773 5.5964509e-07 2.3502387e-06 1.9990717e-06 -2.6703752e-06 -0.0065422773 0 6729600 -0.0065422804 -0.0065422804 5.4981626e-07 2.3102046e-06 1.9650397e-06 -2.6257955e-06 -0.0065422804 0 6729700 -0.0065422834 -0.0065422834 5.4022944e-07 2.2712212e-06 1.9318998e-06 -2.5824326e-06 -0.0065422834 0 6729800 -0.0065422864 -0.0065422864 5.3087829e-07 2.2332547e-06 1.8996231e-06 -2.5402429e-06 -0.0065422864 0 6729900 -0.0065422893 -0.0065422893 5.2175667e-07 2.1962725e-06 1.8681823e-06 -2.4991848e-06 -0.0065422893 0 6730000 -0.0065422922 -0.0065422922 5.1285853e-07 2.1602434e-06 1.8375507e-06 -2.4592186e-06 -0.0065422922 0 6730100 -0.006542295 -0.006542295 5.0417796e-07 2.1251371e-06 1.8077028e-06 -2.420306e-06 -0.006542295 0 6730200 -0.0065422978 -0.0065422978 4.957092e-07 2.0909243e-06 1.7786137e-06 -2.3824104e-06 -0.0065422978 0 6730300 -0.0065423006 -0.0065423006 4.8744659e-07 2.057577e-06 1.7502598e-06 -2.345497e-06 -0.0065423006 0 6730400 -0.0065423033 -0.0065423033 4.7938463e-07 2.025068e-06 1.7226178e-06 -2.309532e-06 -0.0065423033 0 6730500 -0.006542306 -0.006542306 4.7151795e-07 1.9933712e-06 1.6956658e-06 -2.2744832e-06 -0.006542306 0 6730600 -0.0065423087 -0.0065423087 4.6384127e-07 1.9624613e-06 1.6693824e-06 -2.2403198e-06 -0.0065423087 0 6730700 -0.0065423113 -0.0065423113 4.5634951e-07 1.9323139e-06 1.6437467e-06 -2.2070121e-06 -0.0065423113 0 6730800 -0.0065423139 -0.0065423139 4.4903764e-07 1.9029056e-06 1.618739e-06 -2.1745317e-06 -0.0065423139 0 6730900 -0.0065423165 -0.0065423165 4.4190081e-07 1.8742137e-06 1.59434e-06 -2.1428513e-06 -0.0065423165 0 6730971 -0.0065423183 -0.0065423183 4.3700663e-07 1.8545439e-06 1.5776129e-06 -2.121137e-06 -0.0065423183 0 Loop time of 39.5541 on 1 procs for 9058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654154765397 -0.0065423182736 -0.0065423182736 Force two-norm initial, final = 4.83517e-05 5.03264e-06 Force max component initial, final = 4.39608e-05 1.25628e-06 Final line search alpha, max atom move = 0.5 6.28142e-07 Iterations, force evaluations = 9058 9059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.714 | 35.714 | 35.714 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0065 | 1.0065 | 1.0065 | 0.0 | 2.54 Output | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.11 Modify | 0.050516 | 0.050516 | 0.050516 | 0.0 | 0.13 Other | | 2.739 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6730971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6730971 -0.0065393916 -0.0065393916 0.0041427029 -0.0021351556 0.00072030325 0.013842961 -0.0065393916 0 6731000 -0.0065394032 -0.0065394032 6.8423705e-05 -0.00068272446 -0.00017545405 0.0010634496 -0.0065394032 0 6731100 -0.0065394148 -0.0065394148 1.8459365e-06 8.3386559e-06 7.1329456e-06 -9.933792e-06 -0.0065394148 0 6731200 -0.0065394259 -0.0065394259 1.8121057e-06 8.9623074e-06 6.4577273e-06 -9.9837176e-06 -0.0065394259 0 6731300 -0.0065394365 -0.0065394365 1.7796115e-06 8.710316e-06 6.2748993e-06 -9.6463807e-06 -0.0065394365 0 6731400 -0.0065394467 -0.0065394467 1.74692e-06 8.4654765e-06 6.1002363e-06 -9.3249527e-06 -0.0065394467 0 6731500 -0.0065394565 -0.0065394565 1.7141322e-06 8.2293702e-06 5.9316919e-06 -9.0186655e-06 -0.0065394565 0 6731600 -0.0065394659 -0.0065394659 1.6813386e-06 8.0016507e-06 5.7690232e-06 -8.726658e-06 -0.0065394659 0 6731700 -0.006539475 -0.006539475 1.6486198e-06 7.7819819e-06 5.6120026e-06 -8.448125e-06 -0.006539475 0 6731800 -0.0065394838 -0.0065394838 1.6160472e-06 7.5700426e-06 5.4604118e-06 -8.1823129e-06 -0.0065394838 0 6731900 -0.0065394923 -0.0065394923 1.5836838e-06 7.3655257e-06 5.3140417e-06 -7.9285159e-06 -0.0065394923 0 6732000 -0.0065395004 -0.0065395004 1.5515854e-06 7.1681376e-06 5.1726918e-06 -7.6860732e-06 -0.0065395004 0 6732100 -0.0065395083 -0.0065395083 1.5198007e-06 6.9775973e-06 5.0361701e-06 -7.4543654e-06 -0.0065395083 0 6732200 -0.006539516 -0.006539516 1.4883721e-06 6.7936361e-06 4.9042921e-06 -7.2328119e-06 -0.006539516 0 6732300 -0.0065395234 -0.0065395234 1.4573367e-06 6.6159968e-06 4.7768813e-06 -7.020868e-06 -0.0065395234 0 6732400 -0.0065395305 -0.0065395305 1.4267263e-06 6.4444333e-06 4.6537682e-06 -6.8180227e-06 -0.0065395305 0 6732500 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4.0773674e-06 2.9494403e-06 -4.195688e-06 -0.0065396354 0 6734400 -0.0065396398 -0.0065396398 9.2359868e-07 3.9887943e-06 2.8854731e-06 -4.1034714e-06 -0.0065396398 0 6734500 -0.0065396441 -0.0065396441 9.0398672e-07 3.9029524e-06 2.8234665e-06 -4.0144587e-06 -0.0065396441 0 6734600 -0.0065396483 -0.0065396483 8.8486195e-07 3.8197437e-06 2.7633509e-06 -3.9285087e-06 -0.0065396483 0 6734700 -0.0065396524 -0.0065396524 8.662154e-07 3.7390742e-06 2.7050595e-06 -3.8454875e-06 -0.0065396524 0 6734800 -0.0065396564 -0.0065396564 8.4803785e-07 3.6608533e-06 2.6485281e-06 -3.7652678e-06 -0.0065396564 0 6734900 -0.0065396604 -0.0065396604 8.3031994e-07 3.5849943e-06 2.5936949e-06 -3.6877294e-06 -0.0065396604 0 6735000 -0.0065396643 -0.0065396643 8.1305215e-07 3.5114136e-06 2.5405006e-06 -3.6127577e-06 -0.0065396643 0 6735100 -0.0065396681 -0.0065396681 7.9622491e-07 3.440031e-06 2.4888879e-06 -3.5402442e-06 -0.0065396681 0 6735200 -0.0065396719 -0.0065396719 7.7982856e-07 3.3707694e-06 2.4388019e-06 -3.4700857e-06 -0.0065396719 0 6735300 -0.0065396756 -0.0065396756 7.6385345e-07 3.3035546e-06 2.3901898e-06 -3.4021841e-06 -0.0065396756 0 6735400 -0.0065396793 -0.0065396793 7.4828991e-07 3.2383154e-06 2.3430006e-06 -3.3364462e-06 -0.0065396793 0 6735500 -0.0065396828 -0.0065396828 7.3312833e-07 3.1749831e-06 2.2971854e-06 -3.2727835e-06 -0.0065396828 0 6735600 -0.0065396864 -0.0065396864 7.1835911e-07 3.1134918e-06 2.2526971e-06 -3.2111115e-06 -0.0065396864 0 6735700 -0.0065396899 -0.0065396899 7.0397276e-07 3.0537781e-06 2.2094903e-06 -3.1513501e-06 -0.0065396899 0 6735800 -0.0065396933 -0.0065396933 6.8995987e-07 2.995781e-06 2.1675214e-06 -3.0934228e-06 -0.0065396933 0 6735900 -0.0065396967 -0.0065396967 6.7631112e-07 2.9394418e-06 2.1267484e-06 -3.0372569e-06 -0.0065396967 0 6736000 -0.0065397 -0.0065397 6.6301733e-07 2.8847041e-06 2.0871309e-06 -2.9827829e-06 -0.0065397 0 6736100 -0.0065397033 -0.0065397033 6.5006941e-07 2.8315133e-06 2.0486298e-06 -2.9299349e-06 -0.0065397033 0 6736200 -0.0065397065 -0.0065397065 6.3745845e-07 2.7798173e-06 2.0112078e-06 -2.8786498e-06 -0.0065397065 0 6736300 -0.0065397097 -0.0065397097 6.2517567e-07 2.7295658e-06 1.9748286e-06 -2.8288674e-06 -0.0065397097 0 6736400 -0.0065397129 -0.0065397129 6.1321242e-07 2.6807101e-06 1.9394576e-06 -2.7805304e-06 -0.0065397129 0 6736500 -0.006539716 -0.006539716 6.0156024e-07 2.6332038e-06 1.9050611e-06 -2.7335842e-06 -0.006539716 0 6736600 -0.0065397191 -0.0065397191 5.9021082e-07 2.5870017e-06 1.8716071e-06 -2.6879763e-06 -0.0065397191 0 6736700 -0.0065397221 -0.0065397221 5.7915601e-07 2.5420607e-06 1.8390643e-06 -2.643657e-06 -0.0065397221 0 6736800 -0.0065397251 -0.0065397251 5.6838784e-07 2.4983391e-06 1.8074027e-06 -2.6005784e-06 -0.0065397251 0 6736900 -0.006539728 -0.006539728 5.578985e-07 2.4557968e-06 1.7765937e-06 -2.5586949e-06 -0.006539728 0 6737000 -0.006539731 -0.006539731 5.4768036e-07 2.414395e-06 1.7466092e-06 -2.5179631e-06 -0.006539731 0 6737100 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-0.0065397583 4.5885984e-07 2.0555432e-06 1.4866727e-06 -2.1656363e-06 -0.0065397583 0 6738100 -0.0065397609 -0.0065397609 4.5117049e-07 2.0245025e-06 1.4641854e-06 -2.1351765e-06 -0.0065397609 0 6738200 -0.0065397634 -0.0065397634 4.4367408e-07 1.9942343e-06 1.4422575e-06 -2.1054695e-06 -0.0065397634 0 6738300 -0.0065397659 -0.0065397659 4.3636513e-07 1.9647143e-06 1.4208714e-06 -2.0764904e-06 -0.0065397659 0 6738400 -0.0065397684 -0.0065397684 4.2923834e-07 1.9359195e-06 1.4000106e-06 -2.0482151e-06 -0.0065397684 0 6738500 -0.0065397709 -0.0065397709 4.2228852e-07 1.9078274e-06 1.3796588e-06 -2.0206206e-06 -0.0065397709 0 6738600 -0.0065397733 -0.0065397733 4.1551067e-07 1.8804164e-06 1.3598004e-06 -1.9936848e-06 -0.0065397733 0 6738700 -0.0065397757 -0.0065397757 4.0889989e-07 1.8536657e-06 1.3404203e-06 -1.9673864e-06 -0.0065397757 0 6738800 -0.0065397781 -0.0065397781 4.0245146e-07 1.8275552e-06 1.321504e-06 -1.9417049e-06 -0.0065397781 0 6738900 -0.0065397805 -0.0065397805 3.9616075e-07 1.8020654e-06 1.3030375e-06 -1.9166206e-06 -0.0065397805 0 6739000 -0.0065397829 -0.0065397829 3.900233e-07 1.7771775e-06 1.2850071e-06 -1.8921148e-06 -0.0065397829 0 6739100 -0.0065397852 -0.0065397852 3.8403475e-07 1.7528735e-06 1.2673999e-06 -1.8681691e-06 -0.0065397852 0 6739200 -0.0065397875 -0.0065397875 3.781909e-07 1.7291358e-06 1.250203e-06 -1.8447662e-06 -0.0065397875 0 6739300 -0.0065397897 -0.0065397897 3.7248764e-07 1.7059476e-06 1.2334044e-06 -1.8218891e-06 -0.0065397897 0 6739400 -0.006539792 -0.006539792 3.66921e-07 1.6832925e-06 1.2169922e-06 -1.7995217e-06 -0.006539792 0 6739500 -0.0065397942 -0.0065397942 3.6148709e-07 1.6611548e-06 1.2009549e-06 -1.7776484e-06 -0.0065397942 0 6739600 -0.0065397965 -0.0065397965 3.5618221e-07 1.6395192e-06 1.1852817e-06 -1.7562542e-06 -0.0065397965 0 6739700 -0.0065397986 -0.0065397986 3.5100268e-07 1.6183709e-06 1.1699617e-06 -1.7353246e-06 -0.0065397986 0 6739800 -0.0065398008 -0.0065398008 3.45945e-07 1.5976959e-06 1.1549848e-06 -1.7148457e-06 -0.0065398008 0 6739900 -0.006539803 -0.006539803 3.4100572e-07 1.5774803e-06 1.1403409e-06 -1.694804e-06 -0.006539803 0 6740000 -0.0065398051 -0.0065398051 3.3618154e-07 1.5577108e-06 1.1260205e-06 -1.6751867e-06 -0.0065398051 0 6740100 -0.0065398072 -0.0065398072 3.314692e-07 1.5383747e-06 1.1120142e-06 -1.6559813e-06 -0.0065398072 0 6740200 -0.0065398093 -0.0065398093 3.2686561e-07 1.5194594e-06 1.0983131e-06 -1.6371756e-06 -0.0065398093 0 6740300 -0.0065398114 -0.0065398114 3.2236771e-07 1.5009529e-06 1.0849084e-06 -1.6187582e-06 -0.0065398114 0 6740400 -0.0065398135 -0.0065398135 3.1797256e-07 1.4828437e-06 1.0717918e-06 -1.6007179e-06 -0.0065398135 0 6740500 -0.0065398155 -0.0065398155 3.1367731e-07 1.4651206e-06 1.0589551e-06 -1.5830438e-06 -0.0065398155 0 6740600 -0.0065398175 -0.0065398175 3.0947917e-07 1.4477726e-06 1.0463904e-06 -1.5657255e-06 -0.0065398175 0 6740700 -0.0065398195 -0.0065398195 3.0537547e-07 1.4307893e-06 1.0340902e-06 -1.548753e-06 -0.0065398195 0 6740800 -0.0065398215 -0.0065398215 3.0136359e-07 1.4141604e-06 1.022047e-06 -1.5321166e-06 -0.0065398215 0 6740900 -0.0065398235 -0.0065398235 2.9744101e-07 1.3978762e-06 1.0102537e-06 -1.5158069e-06 -0.0065398235 0 6740971 -0.0065398249 -0.0065398249 2.9470884e-07 1.3865185e-06 1.0020284e-06 -1.5044204e-06 -0.0065398249 0 Loop time of 43.5504 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653939164146 -0.00653982488084 -0.0065398249004 Force two-norm initial, final = 3.87179e-05 4.42192e-06 Force max component initial, final = 3.66302e-05 1.02027e-06 Final line search alpha, max atom move = 1 1.02027e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63147 | 0.63147 | 0.63147 | 0.0 | 1.45 Output | 0.0034356 | 0.0034356 | 0.0034356 | 0.0 | 0.01 Modify | 0.010884 | 0.010884 | 0.010884 | 0.0 | 0.02 Other | | 3.32 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6740971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740971 -0.0065373693 -0.0065373693 0.0035378042 -0.0014343757 0.00067808147 0.011369707 -0.0065373693 0 6741000 -0.0065373769 -0.0065373769 5.8531963e-05 -0.00052903758 -0.00015762388 0.00086225735 -0.0065373769 0 6741100 -0.0065373841 -0.0065373841 1.6643217e-06 6.7787023e-06 5.1491115e-06 -6.9348486e-06 -0.0065373841 0 6741200 -0.0065373911 -0.0065373911 1.6278212e-06 7.2365131e-06 4.679417e-06 -7.0324665e-06 -0.0065373911 0 6741300 -0.0065373979 -0.0065373979 1.592972e-06 7.0419803e-06 4.5528932e-06 -6.8159574e-06 -0.0065373979 0 6741400 -0.0065374044 -0.0065374044 1.5585873e-06 6.8528116e-06 4.4319286e-06 -6.6089784e-06 -0.0065374044 0 6741500 -0.0065374106 -0.0065374106 1.5246993e-06 6.6701684e-06 4.3150575e-06 -6.411128e-06 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8.2895567e-07 -1.3001235e-06 -0.0065376791 0 6750800 -0.0065376808 -0.0065376808 2.6487513e-07 1.2623005e-06 8.2000008e-07 -1.2876752e-06 -0.0065376808 0 6750900 -0.0065376825 -0.0065376825 2.6152826e-07 1.2488193e-06 8.1122588e-07 -1.2754604e-06 -0.0065376825 0 6750971 -0.0065376837 -0.0065376837 2.5919669e-07 1.2394125e-06 8.051036e-07 -1.266926e-06 -0.0065376837 0 Loop time of 43.6044 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653736933597 -0.00653768371323 -0.00653768373 Force two-norm initial, final = 3.16109e-05 4.09479e-06 Force max component initial, final = 3.0095e-05 8.79157e-07 Final line search alpha, max atom move = 1 8.79157e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.362 | 39.362 | 39.362 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0918 | 1.0918 | 1.0918 | 0.0 | 2.50 Output | 0.044279 | 0.044279 | 0.044279 | 0.0 | 0.10 Modify | 0.071764 | 0.071764 | 0.071764 | 0.0 | 0.16 Other | | 3.035 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6750971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6750971 -0.0065362665 -0.0065362665 0.0020583757 -0.0016880251 0.00039765623 0.007465496 -0.0065362665 0 6751000 -0.0065362703 -0.0065362703 3.469919e-05 -0.00042674909 -5.8317298e-05 0.00058916396 -0.0065362703 0 6751100 -0.0065362746 -0.0065362746 1.3367046e-06 4.9111316e-06 3.6977673e-06 -4.5987852e-06 -0.0065362746 0 6751200 -0.0065362788 -0.0065362788 1.3052268e-06 5.3774727e-06 3.22388e-06 -4.6856724e-06 -0.0065362788 0 6751300 -0.0065362828 -0.0065362828 1.2751455e-06 5.2414151e-06 3.140884e-06 -4.5568626e-06 -0.0065362828 0 6751400 -0.0065362868 -0.0065362868 1.2457193e-06 5.1085365e-06 3.0618969e-06 -4.4332754e-06 -0.0065362868 0 6751500 -0.0065362906 -0.0065362906 1.2169476e-06 4.9800699e-06 2.9854935e-06 -4.3147205e-06 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-0.0065364822 0 6760800 -0.0065364836 -0.0065364836 2.2088072e-07 1.0598797e-06 6.3521986e-07 -1.0324574e-06 -0.0065364836 0 6760900 -0.006536485 -0.006536485 2.1824906e-07 1.049557e-06 6.2900167e-07 -1.0238115e-06 -0.006536485 0 6760971 -0.0065364859 -0.0065364859 2.1641486e-07 1.0423499e-06 6.2466037e-07 -1.0177657e-06 -0.0065364859 0 Loop time of 43.6699 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653626651088 -0.00653648591062 -0.0065364859242 Force two-norm initial, final = 2.13665e-05 3.68524e-06 Force max component initial, final = 1.97661e-05 7.31968e-07 Final line search alpha, max atom move = 1 7.31968e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.217 | 39.217 | 39.217 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9701 | 0.9701 | 0.9701 | 0.0 | 2.22 Output | 0.0034828 | 0.0034828 | 0.0034828 | 0.0 | 0.01 Modify | 0.047474 | 0.047474 | 0.047474 | 0.0 | 0.11 Other | | 3.432 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6760971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6760971 -0.0065355945 -0.0065355945 0.0013092434 -0.00079352519 0.00027534532 0.00444591 -0.0065355945 0 6761000 -0.0065355961 -0.0065355961 2.2085279e-05 -0.00023265742 -4.5029981e-05 0.00034394324 -0.0065355961 0 6761100 -0.0065355985 -0.0065355985 9.2323842e-07 3.2768911e-06 2.2588563e-06 -2.7660322e-06 -0.0065355985 0 6761200 -0.0065356009 -0.0065356009 9.0125465e-07 3.5098159e-06 2.0204417e-06 -2.8264936e-06 -0.0065356009 0 6761300 -0.0065356032 -0.0065356032 8.8022575e-07 3.4284045e-06 1.9727172e-06 -2.7604444e-06 -0.0065356032 0 6761400 -0.0065356054 -0.0065356054 8.5974763e-07 3.3488881e-06 1.9271477e-06 -2.6967929e-06 -0.0065356054 0 6761500 -0.0065356077 -0.0065356077 8.3980904e-07 3.2718917e-06 1.8830084e-06 -2.6354729e-06 -0.0065356077 0 6761600 -0.0065356099 -0.0065356099 8.2039858e-07 3.1973277e-06 1.8402476e-06 -2.5763796e-06 -0.0065356099 0 6761700 -0.006535612 -0.006535612 8.0150475e-07 3.1251103e-06 1.7988178e-06 -2.5194138e-06 -0.006535612 0 6761800 -0.0065356141 -0.0065356141 7.8311604e-07 3.0551566e-06 1.7586729e-06 -2.4644814e-06 -0.0065356141 0 6761900 -0.0065356162 -0.0065356162 7.6522089e-07 2.9873871e-06 1.7197686e-06 -2.4114929e-06 -0.0065356162 0 6762000 -0.0065356183 -0.0065356183 7.4780777e-07 2.921725e-06 1.6820621e-06 -2.3603638e-06 -0.0065356183 0 6762100 -0.0065356203 -0.0065356203 7.3086521e-07 2.8580967e-06 1.6455123e-06 -2.3110135e-06 -0.0065356203 0 6762200 -0.0065356223 -0.0065356223 7.1438181e-07 2.7964313e-06 1.6100797e-06 -2.2633655e-06 -0.0065356223 0 6762300 -0.0065356243 -0.0065356243 6.9834625e-07 2.7366603e-06 1.5757258e-06 -2.2173474e-06 -0.0065356243 0 6762400 -0.0065356262 -0.0065356262 6.8274733e-07 2.6787181e-06 1.542414e-06 -2.1728901e-06 -0.0065356262 0 6762500 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-1.2140713e-06 -0.0065356852 0 6766200 -0.0065356866 -0.0065356866 3.2088702e-07 1.3727387e-06 7.8944379e-07 -1.1995214e-06 -0.0065356866 0 6766300 -0.0065356879 -0.0065356879 3.1551258e-07 1.353525e-06 7.7834094e-07 -1.1853282e-06 -0.0065356879 0 6766400 -0.0065356893 -0.0065356893 3.1027625e-07 1.3347929e-06 7.6751594e-07 -1.1714801e-06 -0.0065356893 0 6766500 -0.0065356906 -0.0065356906 3.0517398e-07 1.3165275e-06 7.5696026e-07 -1.1579659e-06 -0.0065356906 0 6766600 -0.0065356919 -0.0065356919 3.0020184e-07 1.2987145e-06 7.4666568e-07 -1.1447747e-06 -0.0065356919 0 6766700 -0.0065356933 -0.0065356933 2.9535603e-07 1.28134e-06 7.3662422e-07 -1.1318961e-06 -0.0065356933 0 6766800 -0.0065356946 -0.0065356946 2.9063286e-07 1.2643906e-06 7.2682818e-07 -1.1193202e-06 -0.0065356946 0 6766900 -0.0065356959 -0.0065356959 2.8602876e-07 1.2478533e-06 7.1727014e-07 -1.1070372e-06 -0.0065356959 0 6767000 -0.0065356972 -0.0065356972 2.8154024e-07 1.2317158e-06 7.079429e-07 -1.095038e-06 -0.0065356972 0 6767100 -0.0065356985 -0.0065356985 2.7716395e-07 1.2159659e-06 6.9883953e-07 -1.0833135e-06 -0.0065356985 0 6767200 -0.0065356998 -0.0065356998 2.7289661e-07 1.2005918e-06 6.899533e-07 -1.0718553e-06 -0.0065356998 0 6767300 -0.006535701 -0.006535701 2.6873507e-07 1.1855825e-06 6.8127772e-07 -1.060655e-06 -0.006535701 0 6767400 -0.0065357023 -0.0065357023 2.6467625e-07 1.1709268e-06 6.7280651e-07 -1.0497046e-06 -0.0065357023 0 6767500 -0.0065357036 -0.0065357036 2.607172e-07 1.1566144e-06 6.6453361e-07 -1.0389964e-06 -0.0065357036 0 6767600 -0.0065357048 -0.0065357048 2.56855e-07 1.142635e-06 6.5645314e-07 -1.0285231e-06 -0.0065357048 0 6767700 -0.0065357061 -0.0065357061 2.5308689e-07 1.1289787e-06 6.4855943e-07 -1.0182775e-06 -0.0065357061 0 6767800 -0.0065357073 -0.0065357073 2.4941014e-07 1.115636e-06 6.40847e-07 -1.0082526e-06 -0.0065357073 0 6767900 -0.0065357085 -0.0065357085 2.4582213e-07 1.1025978e-06 6.3331052e-07 -9.9844192e-07 -0.0065357085 0 6768000 -0.0065357098 -0.0065357098 2.423203e-07 1.089855e-06 6.2594487e-07 -9.8883898e-07 -0.0065357098 0 6768100 -0.006535711 -0.006535711 2.3890222e-07 1.0773992e-06 6.187451e-07 -9.7943761e-07 -0.006535711 0 6768200 -0.0065357122 -0.0065357122 2.3556546e-07 1.0652218e-06 6.1170638e-07 -9.7023184e-07 -0.0065357122 0 6768300 -0.0065357134 -0.0065357134 2.323077e-07 1.053315e-06 6.0482406e-07 -9.6121594e-07 -0.0065357134 0 6768400 -0.0065357146 -0.0065357146 2.2912672e-07 1.0416708e-06 5.9809367e-07 -9.5238433e-07 -0.0065357146 0 6768500 -0.0065357158 -0.0065357158 2.2602031e-07 1.0302818e-06 5.9151082e-07 -9.4373167e-07 -0.0065357158 0 6768600 -0.006535717 -0.006535717 2.2298638e-07 1.0191406e-06 5.8507133e-07 -9.3525277e-07 -0.006535717 0 6768700 -0.0065357182 -0.0065357182 2.2002287e-07 1.0082402e-06 5.7877111e-07 -9.2694264e-07 -0.0065357182 0 6768800 -0.0065357193 -0.0065357193 2.171278e-07 9.9757365e-07 5.7260622e-07 -9.1879646e-07 -0.0065357193 0 6768900 -0.0065357205 -0.0065357205 2.1429925e-07 9.8713447e-07 5.6657283e-07 -9.1080956e-07 -0.0065357205 0 6769000 -0.0065357217 -0.0065357217 2.1153533e-07 9.7691619e-07 5.6066725e-07 -9.0297745e-07 -0.0065357217 0 6769100 -0.0065357228 -0.0065357228 2.0883426e-07 9.6691263e-07 5.5488592e-07 -8.9529576e-07 -0.0065357228 0 6769200 -0.006535724 -0.006535724 2.0619427e-07 9.5711777e-07 5.4922535e-07 -8.8776031e-07 -0.006535724 0 6769300 -0.0065357251 -0.0065357251 2.0361367e-07 9.4752581e-07 5.436822e-07 -8.8036701e-07 -0.0065357251 0 6769400 -0.0065357263 -0.0065357263 2.010908e-07 9.3813113e-07 5.382532e-07 -8.7311194e-07 -0.0065357263 0 6769500 -0.0065357274 -0.0065357274 1.9862407e-07 9.2892827e-07 5.3293524e-07 -8.6599131e-07 -0.0065357274 0 6769600 -0.0065357285 -0.0065357285 1.9621192e-07 9.1991197e-07 5.2772525e-07 -8.5900146e-07 -0.0065357285 0 6769700 -0.0065357297 -0.0065357297 1.9385286e-07 9.1107711e-07 5.2262028e-07 -8.5213882e-07 -0.0065357297 0 6769800 -0.0065357308 -0.0065357308 1.9154542e-07 9.0241874e-07 5.1761748e-07 -8.4539995e-07 -0.0065357308 0 6769900 -0.0065357319 -0.0065357319 1.892882e-07 8.9393207e-07 5.1271407e-07 -8.3878155e-07 -0.0065357319 0 6770000 -0.006535733 -0.006535733 1.8707983e-07 8.8561248e-07 5.0790739e-07 -8.3228038e-07 -0.006535733 0 6770100 -0.0065357341 -0.0065357341 1.8491896e-07 8.7745543e-07 5.031948e-07 -8.2589335e-07 -0.0065357341 0 6770200 -0.0065357352 -0.0065357352 1.8280433e-07 8.694566e-07 4.9857382e-07 -8.1961744e-07 -0.0065357352 0 6770300 -0.0065357363 -0.0065357363 1.8073467e-07 8.6161175e-07 4.94042e-07 -8.1344973e-07 -0.0065357363 0 6770400 -0.0065357374 -0.0065357374 1.7870878e-07 8.539168e-07 4.8959697e-07 -8.0738743e-07 -0.0065357374 0 6770500 -0.0065357385 -0.0065357385 1.7672548e-07 8.4636777e-07 4.8523643e-07 -8.0142778e-07 -0.0065357385 0 6770600 -0.0065357396 -0.0065357396 1.7478362e-07 8.3896084e-07 4.8095818e-07 -7.9556814e-07 -0.0065357396 0 6770700 -0.0065357406 -0.0065357406 1.7288211e-07 8.3169225e-07 4.7676004e-07 -7.8980595e-07 -0.0065357406 0 6770800 -0.0065357417 -0.0065357417 1.7101987e-07 8.2455841e-07 4.7263994e-07 -7.8413872e-07 -0.0065357417 0 6770900 -0.0065357428 -0.0065357428 1.6919586e-07 8.1755582e-07 4.6859584e-07 -7.7856407e-07 -0.0065357428 0 6770971 -0.0065357435 -0.0065357435 1.6792347e-07 8.1266178e-07 4.657696e-07 -7.7466099e-07 -0.0065357435 0 Loop time of 43.7233 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653559450376 -0.00653574349629 -0.00653574350686 Force two-norm initial, final = 1.29739e-05 3.25114e-06 Force max component initial, final = 1.17732e-05 6.29396e-07 Final line search alpha, max atom move = 1 6.29396e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.112 | 39.112 | 39.112 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1619 | 1.1619 | 1.1619 | 0.0 | 2.66 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.051524 | 0.051524 | 0.051524 | 0.0 | 0.12 Other | | 3.374 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6770971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6770971 -0.0065352397 -0.0065352397 0.00074692799 -0.00018657123 0.00040231497 0.0020250402 -0.0065352397 0 6771000 -0.0065352403 -0.0065352403 1.2362287e-05 -0.00010532484 -1.2081374e-06 0.00014361984 -0.0065352403 0 6771100 -0.0065352416 -0.0065352416 4.330483e-07 1.5241702e-06 1.0733776e-06 -1.2984029e-06 -0.0065352416 0 6771200 -0.0065352428 -0.0065352428 4.2398528e-07 1.6613624e-06 9.3997875e-07 -1.3293853e-06 -0.0065352428 0 6771300 -0.0065352441 -0.0065352441 4.1530668e-07 1.6317648e-06 9.225523e-07 -1.3083971e-06 -0.0065352441 0 6771400 -0.0065352454 -0.0065352454 4.068687e-07 1.6026267e-06 9.0599525e-07 -1.2880159e-06 -0.0065352454 0 6771500 -0.0065352466 -0.0065352466 3.986644e-07 1.5743186e-06 8.8990986e-07 -1.2682353e-06 -0.0065352466 0 6771600 -0.0065352478 -0.0065352478 3.9068695e-07 1.5468143e-06 8.7427967e-07 -1.2490331e-06 -0.0065352478 0 6771700 -0.0065352491 -0.0065352491 3.829297e-07 1.5200873e-06 8.5908982e-07 -1.230388e-06 -0.0065352491 0 6771800 -0.0065352503 -0.0065352503 3.7538617e-07 1.4941121e-06 8.4432599e-07 -1.2122795e-06 -0.0065352503 0 6771900 -0.0065352515 -0.0065352515 3.680501e-07 1.4688641e-06 8.2997437e-07 -1.1946882e-06 -0.0065352515 0 6772000 -0.0065352527 -0.0065352527 3.6091535e-07 1.4443197e-06 8.1602159e-07 -1.1775952e-06 -0.0065352527 0 6772100 -0.0065352539 -0.0065352539 3.5397598e-07 1.4204559e-06 8.0245477e-07 -1.1609827e-06 -0.0065352539 0 6772200 -0.0065352551 -0.0065352551 3.4722622e-07 1.3972507e-06 7.8926147e-07 -1.1448334e-06 -0.0065352551 0 6772300 -0.0065352563 -0.0065352563 3.4066046e-07 1.3746826e-06 7.7642967e-07 -1.1291309e-06 -0.0065352563 0 6772400 -0.0065352574 -0.0065352574 3.3427323e-07 1.3527313e-06 7.6394779e-07 -1.1138594e-06 -0.0065352574 0 6772500 -0.0065352586 -0.0065352586 3.2805926e-07 1.3313767e-06 7.5180463e-07 -1.0990036e-06 -0.0065352586 0 6772600 -0.0065352597 -0.0065352597 3.2201338e-07 1.3105998e-06 7.3998936e-07 -1.0845491e-06 -0.0065352597 0 6772700 -0.0065352609 -0.0065352609 3.1613061e-07 1.2903821e-06 7.2849156e-07 -1.0704818e-06 -0.0065352609 0 6772800 -0.006535262 -0.006535262 3.104061e-07 1.2707056e-06 7.1730113e-07 -1.0567885e-06 -0.006535262 0 6772900 -0.0065352632 -0.0065352632 3.0483516e-07 1.2515532e-06 7.0640836e-07 -1.0434561e-06 -0.0065352632 0 6773000 -0.0065352643 -0.0065352643 2.9941321e-07 1.2329082e-06 6.9580382e-07 -1.0304724e-06 -0.0065352643 0 6773100 -0.0065352654 -0.0065352654 2.9413582e-07 1.2147546e-06 6.8547843e-07 -1.0178255e-06 -0.0065352654 0 6773200 -0.0065352665 -0.0065352665 2.8899869e-07 1.1970767e-06 6.7542342e-07 -1.0055041e-06 -0.0065352665 0 6773300 -0.0065352676 -0.0065352676 2.8399766e-07 1.1798597e-06 6.6563032e-07 -9.9349703e-07 -0.0065352676 0 6773400 -0.0065352687 -0.0065352687 2.7912869e-07 1.163089e-06 6.5609093e-07 -9.817939e-07 -0.0065352687 0 6773500 -0.0065352698 -0.0065352698 2.7438785e-07 1.1467508e-06 6.4679736e-07 -9.7038458e-07 -0.0065352698 0 6773600 -0.0065352709 -0.0065352709 2.6977133e-07 1.1308313e-06 6.3774194e-07 -9.5925931e-07 -0.0065352709 0 6773700 -0.006535272 -0.006535272 2.6527543e-07 1.1153178e-06 6.2891729e-07 -9.4840876e-07 -0.006535272 0 6773800 -0.0065352731 -0.0065352731 2.608966e-07 1.1001974e-06 6.203163e-07 -9.3782392e-07 -0.0065352731 0 6773900 -0.0065352742 -0.0065352742 2.5663136e-07 1.0854582e-06 6.1193205e-07 -9.2749612e-07 -0.0065352742 0 6774000 -0.0065352752 -0.0065352752 2.5247635e-07 1.0710882e-06 6.0375789e-07 -9.17417e-07 -0.0065352752 0 6774100 -0.0065352763 -0.0065352763 2.4842831e-07 1.0570761e-06 5.9578736e-07 -9.0757859e-07 -0.0065352763 0 6774200 -0.0065352773 -0.0065352773 2.4448407e-07 1.0434111e-06 5.8801427e-07 -8.9797314e-07 -0.0065352773 0 6774300 -0.0065352784 -0.0065352784 2.4064057e-07 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1.2439847e-07 6.1236106e-07 3.4308626e-07 -5.8225193e-07 -0.0065353295 0 6779900 -0.0065353303 -0.0065353303 1.2330434e-07 6.0814631e-07 3.4069788e-07 -5.7893116e-07 -0.0065353303 0 6780000 -0.0065353311 -0.0065353311 1.2223061e-07 6.0399997e-07 3.3834852e-07 -5.7565665e-07 -0.0065353311 0 6780100 -0.0065353319 -0.0065353319 1.2117672e-07 5.9992034e-07 3.3603719e-07 -5.7242735e-07 -0.0065353319 0 6780200 -0.0065353328 -0.0065353328 1.2014222e-07 5.9590585e-07 3.3376301e-07 -5.6924221e-07 -0.0065353328 0 6780300 -0.0065353336 -0.0065353336 1.191266e-07 5.9195492e-07 3.3152509e-07 -5.6610022e-07 -0.0065353336 0 6780400 -0.0065353344 -0.0065353344 1.1812939e-07 5.8806604e-07 3.2932254e-07 -5.630004e-07 -0.0065353344 0 6780500 -0.0065353352 -0.0065353352 1.1715014e-07 5.842377e-07 3.2715452e-07 -5.5994182e-07 -0.0065353352 0 6780600 -0.006535336 -0.006535336 1.161884e-07 5.8046852e-07 3.2502023e-07 -5.5692354e-07 -0.006535336 0 6780700 -0.0065353368 -0.0065353368 1.1524375e-07 5.7675707e-07 3.2291885e-07 -5.5394467e-07 -0.0065353368 0 6780800 -0.0065353376 -0.0065353376 1.1431576e-07 5.7310201e-07 3.2084963e-07 -5.5100435e-07 -0.0065353376 0 6780900 -0.0065353384 -0.0065353384 1.1340404e-07 5.6950203e-07 3.1881181e-07 -5.4810172e-07 -0.0065353384 0 6780971 -0.006535339 -0.006535339 1.1276637e-07 5.6697878e-07 3.1738363e-07 -5.4606329e-07 -0.006535339 0 Loop time of 43.8484 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653523971977 -0.006535338962 -0.00653533896995 Force two-norm initial, final = 6.56911e-06 2.81863e-06 Force max component initial, final = 5.3631e-06 5.29276e-07 Final line search alpha, max atom move = 1 5.29276e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.45 | 39.45 | 39.45 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0485 | 1.0485 | 1.0485 | 0.0 | 2.39 Output | 0.0033286 | 0.0033286 | 0.0033286 | 0.0 | 0.01 Modify | 0.031219 | 0.031219 | 0.031219 | 0.0 | 0.07 Other | | 3.315 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6780971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6780971 -0.0065356592 -0.0065356592 -0.00047291025 0.00026170232 -9.7393845e-05 -0.0015830392 -0.0065356592 0 6781000 -0.0065356595 -0.0065356595 -7.8132611e-06 8.1715946e-05 1.8287675e-05 -0.0001234434 -0.0065356595 0 6781100 -0.0065356603 -0.0065356603 -1.7135658e-07 -1.6955413e-07 -2.321199e-07 -1.1239572e-07 -0.0065356603 0 6781200 -0.0065356611 -0.0065356611 -1.640591e-07 -2.5877654e-07 -1.5837623e-07 -7.5024521e-08 -0.0065356611 0 6781300 -0.0065356618 -0.0065356618 -1.5712668e-07 -2.4019627e-07 -1.4715674e-07 -8.4027027e-08 -0.0065356618 0 6781400 -0.0065356626 -0.0065356626 -1.5043189e-07 -2.2200935e-07 -1.3653733e-07 -9.2748995e-08 -0.0065356626 0 6781500 -0.0065356633 -0.0065356633 -1.4396611e-07 -2.0443794e-07 -1.2627857e-07 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-0.0065357201 0 6790700 -0.0065357206 -0.0065357206 3.5414801e-08 2.6046223e-07 1.4615169e-07 -3.0036952e-07 -0.0065357206 0 6790800 -0.0065357211 -0.0065357211 3.5687313e-08 2.6080922e-07 1.4637089e-07 -3.0011818e-07 -0.0065357211 0 6790900 -0.0065357217 -0.0065357217 3.5949774e-08 2.6112886e-07 1.4657411e-07 -2.9985364e-07 -0.0065357217 0 6790971 -0.006535722 -0.006535722 3.6130191e-08 2.6133969e-07 1.4670897e-07 -2.9965809e-07 -0.006535722 0 Loop time of 43.8454 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653565921592 -0.00653572204142 -0.00653572204677 Force two-norm initial, final = 5.08068e-06 2.31371e-06 Force max component initial, final = 4.19277e-06 4.20006e-07 Final line search alpha, max atom move = 1 4.20006e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.397 | 39.397 | 39.397 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1863 | 1.1863 | 1.1863 | 0.0 | 2.71 Output | 0.0033848 | 0.0033848 | 0.0033848 | 0.0 | 0.01 Modify | 0.067799 | 0.067799 | 0.067799 | 0.0 | 0.15 Other | | 3.191 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6790971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6790971 -0.0065365975 -0.0065365975 -0.0012994026 0.00074006706 -0.00026114626 -0.0043771286 -0.0065365975 0 6791000 -0.0065365986 -0.0065365986 -2.1787049e-05 0.00022711359 4.9891105e-05 -0.00034236584 -0.0065365986 0 6791100 -0.0065365995 -0.0065365995 -7.9806032e-07 -1.6536315e-06 -1.3803667e-06 6.3981724e-07 -0.0065365995 0 6791200 -0.0065366004 -0.0065366004 -7.7345263e-07 -1.9011683e-06 -1.1688243e-06 7.4963471e-07 -0.0065366004 0 6791300 -0.0065366013 -0.0065366013 -7.4998075e-07 -1.8448378e-06 -1.13317e-06 7.2806546e-07 -0.0065366013 0 6791400 -0.0065366022 -0.0065366022 -7.2730577e-07 -1.7895237e-06 -1.0992135e-06 7.0681993e-07 -0.0065366022 0 6791500 -0.006536603 -0.006536603 -7.0539677e-07 -1.7358607e-06 -1.0662827e-06 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-5.2630705e-08 -0.0065366414 0 6799700 -0.0065366418 -0.0065366418 -7.0444706e-08 -9.4357169e-08 -6.1807386e-08 -5.5169563e-08 -0.0065366418 0 6799800 -0.0065366421 -0.0065366421 -6.8494297e-08 -8.9197834e-08 -5.8645301e-08 -5.7639754e-08 -0.0065366421 0 6799900 -0.0065366425 -0.0065366425 -6.6592187e-08 -8.4169972e-08 -5.5563436e-08 -6.0043153e-08 -0.0065366425 0 6800000 -0.0065366428 -0.0065366428 -6.4737012e-08 -7.9269943e-08 -5.2559558e-08 -6.2381536e-08 -0.0065366428 0 6800100 -0.0065366432 -0.0065366432 -6.2927466e-08 -7.4494213e-08 -4.9631545e-08 -6.465664e-08 -0.0065366432 0 6800200 -0.0065366435 -0.0065366435 -6.116227e-08 -6.9839373e-08 -4.6777278e-08 -6.6870158e-08 -0.0065366435 0 6800300 -0.0065366439 -0.0065366439 -5.9440198e-08 -6.5302102e-08 -4.3994753e-08 -6.9023739e-08 -0.0065366439 0 6800400 -0.0065366442 -0.0065366442 -5.7760066e-08 -6.0879185e-08 -4.1282013e-08 -7.1118999e-08 -0.0065366442 0 6800500 -0.0065366446 -0.0065366446 -5.6120699e-08 -5.6567481e-08 -3.8637147e-08 -7.315747e-08 -0.0065366446 0 6800600 -0.0065366449 -0.0065366449 -5.4520989e-08 -5.2363965e-08 -3.60583e-08 -7.5140701e-08 -0.0065366449 0 6800700 -0.0065366453 -0.0065366453 -5.2959838e-08 -4.8265688e-08 -3.3543687e-08 -7.7070139e-08 -0.0065366453 0 6800800 -0.0065366456 -0.0065366456 -5.1436195e-08 -4.4269808e-08 -3.1091561e-08 -7.8947217e-08 -0.0065366456 0 6800900 -0.006536646 -0.006536646 -4.994904e-08 -4.0373538e-08 -2.8700232e-08 -8.077335e-08 -0.006536646 0 6800971 -0.0065366462 -0.0065366462 -4.891476e-08 -3.7666175e-08 -2.7038392e-08 -8.2039714e-08 -0.0065366462 0 Loop time of 43.854 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653659748082 -0.00653664619986 -0.00653664620327 Force two-norm initial, final = 1.21822e-05 1.84781e-06 Force max component initial, final = 1.15927e-05 3.42099e-07 Final line search alpha, max atom move = 1 3.42099e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.59 | 39.59 | 39.59 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0837 | 1.0837 | 1.0837 | 0.0 | 2.47 Output | 0.0034416 | 0.0034416 | 0.0034416 | 0.0 | 0.01 Modify | 0.088305 | 0.088305 | 0.088305 | 0.0 | 0.20 Other | | 3.088 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6800971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6800971 -0.0065381868 -0.0065381868 -0.0022825447 0.0012575156 -0.00049494009 -0.0076102095 -0.0065381868 0 6801000 -0.0065381898 -0.0065381898 -3.8254166e-05 0.00039649534 8.4386753e-05 -0.00059564459 -0.0065381898 0 6801100 -0.0065381916 -0.0065381916 -1.4571107e-06 -2.8121386e-06 -2.5420515e-06 9.828581e-07 -0.0065381916 0 6801200 -0.0065381933 -0.0065381933 -1.4146746e-06 -3.2674264e-06 -2.1730105e-06 1.1964131e-06 -0.0065381933 0 6801300 -0.0065381949 -0.0065381949 -1.3741776e-06 -3.18396e-06 -2.1153243e-06 1.1767516e-06 -0.0065381949 0 6801400 -0.0065381965 -0.0065381965 -1.3350708e-06 -3.1016429e-06 -2.0603801e-06 1.1568106e-06 -0.0065381965 0 6801500 -0.006538198 -0.006538198 -1.2972982e-06 -3.0216265e-06 -2.0069992e-06 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1.6322331e-07 -0.0065382423 0 6809700 -0.0065382425 -0.0065382425 -1.90109e-07 -4.3707289e-07 -2.9198316e-07 1.5872903e-07 -0.0065382425 0 6809800 -0.0065382428 -0.0065382428 -1.8647496e-07 -4.2787013e-07 -2.8588954e-07 1.543348e-07 -0.0065382428 0 6809900 -0.006538243 -0.006538243 -1.8292457e-07 -4.1887728e-07 -2.7993465e-07 1.500382e-07 -0.006538243 0 6810000 -0.0065382433 -0.0065382433 -1.7945557e-07 -4.1008882e-07 -2.7411484e-07 1.4583694e-07 -0.0065382433 0 6810100 -0.0065382435 -0.0065382435 -1.7606578e-07 -4.0149942e-07 -2.6842661e-07 1.417287e-07 -0.0065382435 0 6810200 -0.0065382438 -0.0065382438 -1.7275302e-07 -3.9310387e-07 -2.6286648e-07 1.3771128e-07 -0.0065382438 0 6810300 -0.006538244 -0.006538244 -1.6951527e-07 -3.8489714e-07 -2.5743117e-07 1.337825e-07 -0.006538244 0 6810400 -0.0065382443 -0.0065382443 -1.6635048e-07 -3.7687431e-07 -2.5211738e-07 1.2994024e-07 -0.0065382443 0 6810500 -0.0065382445 -0.0065382445 -1.6325672e-07 -3.6903061e-07 -2.4692199e-07 1.2618243e-07 -0.0065382445 0 6810600 -0.0065382447 -0.0065382447 -1.602321e-07 -3.6136141e-07 -2.4184194e-07 1.2250703e-07 -0.0065382447 0 6810700 -0.006538245 -0.006538245 -1.572748e-07 -3.5386223e-07 -2.3687425e-07 1.1891209e-07 -0.006538245 0 6810800 -0.0065382452 -0.0065382452 -1.5438301e-07 -3.4652866e-07 -2.3201603e-07 1.1539567e-07 -0.0065382452 0 6810900 -0.0065382455 -0.0065382455 -1.5155503e-07 -3.393565e-07 -2.2726447e-07 1.1195588e-07 -0.0065382455 0 6810971 -0.0065382456 -0.0065382456 -1.4958496e-07 -3.3435993e-07 -2.2395411e-07 1.0955915e-07 -0.0065382456 0 Loop time of 43.7931 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653818681473 -0.00653824561336 -0.00653824561568 Force two-norm initial, final = 2.0916e-05 1.52248e-06 Force max component initial, final = 2.01535e-05 2.77309e-07 Final line search alpha, max atom move = 1 2.77309e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77348 | 0.77348 | 0.77348 | 0.0 | 1.77 Output | 0.0033488 | 0.0033488 | 0.0033488 | 0.0 | 0.01 Modify | 0.051408 | 0.051408 | 0.051408 | 0.0 | 0.12 Other | | 3.452 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6810971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6810971 -0.0065401163 -0.0065401163 -0.0027611888 0.0015608068 -0.00041629526 -0.0094280778 -0.0065401163 0 6811000 -0.006540179 -0.006540179 -4.8071913e-05 0.00048716251 0.00011291316 -0.00074429141 -0.006540179 0 6811100 -0.0065401821 -0.0065401821 -2.0696463e-06 -3.620804e-06 -3.5592733e-06 9.7113843e-07 -0.0065401821 0 6811200 -0.0065401851 -0.0065401851 -2.0102817e-06 -4.1794913e-06 -3.1141052e-06 1.2627515e-06 -0.0065401851 0 6811300 -0.006540188 -0.006540188 -1.9535956e-06 -4.0799078e-06 -3.0370088e-06 1.25613e-06 -0.006540188 0 6811400 -0.0065401907 -0.0065401907 -1.8988959e-06 -3.9815546e-06 -2.963343e-06 1.2482098e-06 -0.0065401907 0 6811500 -0.0065401933 -0.0065401933 -1.8460997e-06 -3.8858358e-06 -2.8916887e-06 1.2392255e-06 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-0.0065402589 -0.0065402589 -3.5688e-07 -8.1782995e-07 -6.0835277e-07 3.5554272e-07 -0.0065402589 0 6818900 -0.0065402592 -0.0065402592 -3.505239e-07 -8.0311676e-07 -5.974399e-07 3.4898497e-07 -0.0065402592 0 6819000 -0.0065402595 -0.0065402595 -3.4431579e-07 -7.8873524e-07 -5.8677292e-07 3.4256079e-07 -0.0065402595 0 6819100 -0.0065402598 -0.0065402598 -3.3825157e-07 -7.7467679e-07 -5.7634541e-07 3.3626748e-07 -0.0065402598 0 6819200 -0.0065402601 -0.0065402601 -3.3232726e-07 -7.6093302e-07 -5.6615117e-07 3.3010242e-07 -0.0065402601 0 6819300 -0.0065402604 -0.0065402604 -3.26539e-07 -7.4749582e-07 -5.5618415e-07 3.2406298e-07 -0.0065402604 0 6819400 -0.0065402607 -0.0065402607 -3.2088305e-07 -7.3435724e-07 -5.4643847e-07 3.1814656e-07 -0.0065402607 0 6819500 -0.006540261 -0.006540261 -3.153558e-07 -7.2150961e-07 -5.3690844e-07 3.1235064e-07 -0.006540261 0 6819600 -0.0065402613 -0.0065402613 -3.0995375e-07 -7.0894546e-07 -5.275885e-07 3.066727e-07 -0.0065402613 0 6819700 -0.0065402616 -0.0065402616 -3.046735e-07 -6.966575e-07 -5.1847325e-07 3.0111026e-07 -0.0065402616 0 6819800 -0.0065402618 -0.0065402618 -2.9951174e-07 -6.8463866e-07 -5.0955746e-07 2.9566089e-07 -0.0065402618 0 6819900 -0.0065402621 -0.0065402621 -2.9446531e-07 -6.728821e-07 -5.0083603e-07 2.9032221e-07 -0.0065402621 0 6820000 -0.0065402624 -0.0065402624 -2.8953108e-07 -6.613811e-07 -4.9230399e-07 2.8509186e-07 -0.0065402624 0 6820100 -0.0065402626 -0.0065402626 -2.8470607e-07 -6.5012918e-07 -4.8395653e-07 2.7996751e-07 -0.0065402626 0 6820200 -0.0065402629 -0.0065402629 -2.7998736e-07 -6.3912002e-07 -4.7578897e-07 2.749469e-07 -0.0065402629 0 6820300 -0.0065402631 -0.0065402631 -2.7537213e-07 -6.2834746e-07 -4.6779672e-07 2.7002778e-07 -0.0065402631 0 6820400 -0.0065402634 -0.0065402634 -2.7085765e-07 -6.1780554e-07 -4.599754e-07 2.6520797e-07 -0.0065402634 0 6820500 -0.0065402636 -0.0065402636 -2.6644126e-07 -6.0748844e-07 -4.5232066e-07 2.6048531e-07 -0.0065402636 0 6820600 -0.0065402639 -0.0065402639 -2.6212039e-07 -5.9739052e-07 -4.4482834e-07 2.5585769e-07 -0.0065402639 0 6820700 -0.0065402641 -0.0065402641 -2.5789253e-07 -5.8750627e-07 -4.3749435e-07 2.5132303e-07 -0.0065402641 0 6820800 -0.0065402644 -0.0065402644 -2.5375526e-07 -5.7783036e-07 -4.3031473e-07 2.4687929e-07 -0.0065402644 0 6820900 -0.0065402646 -0.0065402646 -2.4970623e-07 -5.6835756e-07 -4.2328562e-07 2.425245e-07 -0.0065402646 0 6820971 -0.0065402648 -0.0065402648 -2.4688372e-07 -5.6175241e-07 -4.1838425e-07 2.3948551e-07 -0.0065402648 0 Loop time of 43.7599 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654011629422 -0.00654026475178 -0.00654026475409 Force two-norm initial, final = 2.59574e-05 1.5209e-06 Force max component initial, final = 2.49631e-05 2.40555e-07 Final line search alpha, max atom move = 1 2.40555e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.717 | 39.717 | 39.717 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88415 | 0.88415 | 0.88415 | 0.0 | 2.02 Output | 0.044228 | 0.044228 | 0.044228 | 0.0 | 0.10 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.25 Other | | 3.006 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6820971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6820971 -0.0065426596 -0.0065426596 -0.0035126483 0.0016505985 -0.00057484852 -0.011613695 -0.0065426596 0 6821000 -0.0065426668 -0.0065426668 -5.8961582e-05 0.00057079391 0.00016769281 -0.00091537146 -0.0065426668 0 6821100 -0.0065426718 -0.0065426718 -2.6336478e-06 -4.0080207e-06 -4.5074399e-06 6.1451717e-07 -0.0065426718 0 6821200 -0.0065426765 -0.0065426765 -2.5591224e-06 -4.6436598e-06 -4.0387016e-06 1.0049941e-06 -0.0065426765 0 6821300 -0.006542681 -0.006542681 -2.4879685e-06 -4.539125e-06 -3.9445619e-06 1.0197813e-06 -0.006542681 0 6821400 -0.0065426853 -0.0065426853 -2.4193371e-06 -4.4357051e-06 -3.8543083e-06 1.0320022e-06 -0.0065426853 0 6821500 -0.0065426895 -0.0065426895 -2.3531204e-06 -4.3349491e-06 -3.7664115e-06 1.0419993e-06 -0.0065426895 0 6821600 -0.0065426934 -0.0065426934 -2.2892165e-06 -4.2367888e-06 -3.6808019e-06 1.0499413e-06 -0.0065426934 0 6821700 -0.0065426972 -0.0065426972 -2.2275281e-06 -4.1411539e-06 -3.5974162e-06 1.055986e-06 -0.0065426972 0 6821800 -0.0065427008 -0.0065427008 -2.1679627e-06 -4.047976e-06 -3.5161928e-06 1.0602806e-06 -0.0065427008 0 6821900 -0.0065427043 -0.0065427043 -2.1104326e-06 -3.9571887e-06 -3.437072e-06 1.0629628e-06 -0.0065427043 0 6822000 -0.0065427077 -0.0065427077 -2.054854e-06 -3.8687273e-06 -3.3599959e-06 1.0641611e-06 -0.0065427077 0 6822100 -0.0065427109 -0.0065427109 -2.0011473e-06 -3.7825292e-06 -3.2849083e-06 1.0639955e-06 -0.0065427109 0 6822200 -0.006542714 -0.006542714 -1.9492365e-06 -3.6985332e-06 -3.2117544e-06 1.0625779e-06 -0.006542714 0 6822300 -0.0065427169 -0.0065427169 -1.8990495e-06 -3.6166801e-06 -3.1404813e-06 1.060013e-06 -0.0065427169 0 6822400 -0.0065427198 -0.0065427198 -1.8505172e-06 -3.5369121e-06 -3.0710375e-06 1.0563981e-06 -0.0065427198 0 6822500 -0.0065427225 -0.0065427225 -1.803574e-06 -3.4591734e-06 -3.0033729e-06 1.0518243e-06 -0.0065427225 0 6822600 -0.0065427251 -0.0065427251 -1.7581573e-06 -3.3834092e-06 -2.9374391e-06 1.0463763e-06 -0.0065427251 0 6822700 -0.0065427277 -0.0065427277 -1.7142074e-06 -3.3095666e-06 -2.8731887e-06 1.0401331e-06 -0.0065427277 0 6822800 -0.0065427301 -0.0065427301 -1.6716673e-06 -3.2375942e-06 -2.8105759e-06 1.0331682e-06 -0.0065427301 0 6822900 -0.0065427325 -0.0065427325 -1.6304825e-06 -3.1674416e-06 -2.7495562e-06 1.0255504e-06 -0.0065427325 0 6823000 -0.0065427347 -0.0065427347 -1.5906011e-06 -3.0990602e-06 -2.6900863e-06 1.0173432e-06 -0.0065427347 0 6823100 -0.0065427369 -0.0065427369 -1.5519735e-06 -3.0324025e-06 -2.6321241e-06 1.0086062e-06 -0.0065427369 0 6823200 -0.006542739 -0.006542739 -1.5145522e-06 -2.9674224e-06 -2.5756287e-06 9.9939444e-07 -0.006542739 0 6823300 -0.0065427411 -0.0065427411 -1.4782921e-06 -2.9040752e-06 -2.5205605e-06 9.8975933e-07 -0.0065427411 0 6823400 -0.006542743 -0.006542743 -1.4431498e-06 -2.842317e-06 -2.4668808e-06 9.7974848e-07 -0.006542743 0 6823500 -0.0065427449 -0.0065427449 -1.4090838e-06 -2.7821055e-06 -2.4145521e-06 9.6940621e-07 -0.0065427449 0 6823600 -0.0065427467 -0.0065427467 -1.3760546e-06 -2.7233995e-06 -2.3635379e-06 9.5877355e-07 -0.0065427467 0 6823700 -0.0065427485 -0.0065427485 -1.3440243e-06 -2.6661587e-06 -2.3138028e-06 9.4788862e-07 -0.0065427485 0 6823800 -0.0065427502 -0.0065427502 -1.3129565e-06 -2.610344e-06 -2.2653123e-06 9.367867e-07 -0.0065427502 0 6823900 -0.0065427519 -0.0065427519 -1.2828167e-06 -2.5559176e-06 -2.2180329e-06 9.255005e-07 -0.0065427519 0 6824000 -0.0065427535 -0.0065427535 -1.2535714e-06 -2.5028424e-06 -2.171932e-06 9.1406023e-07 -0.0065427535 0 6824100 -0.006542755 -0.006542755 -1.2251888e-06 -2.4510824e-06 -2.1269779e-06 9.0249387e-07 -0.006542755 0 6824200 -0.0065427565 -0.0065427565 -1.1976385e-06 -2.4006028e-06 -2.08314e-06 8.9082728e-07 -0.0065427565 0 6824300 -0.006542758 -0.006542758 -1.1708911e-06 -2.3513693e-06 -2.0403882e-06 8.7908424e-07 -0.006542758 0 6824400 -0.0065427594 -0.0065427594 -1.1449186e-06 -2.3033491e-06 -1.9986934e-06 8.6728674e-07 -0.0065427594 0 6824500 -0.0065427607 -0.0065427607 -1.119694e-06 -2.2565097e-06 -1.9580274e-06 8.5545502e-07 -0.0065427607 0 6824600 -0.0065427621 -0.0065427621 -1.0951917e-06 -2.21082e-06 -1.9183627e-06 8.4360769e-07 -0.0065427621 0 6824700 -0.0065427634 -0.0065427634 -1.0713867e-06 -2.1662495e-06 -1.8796724e-06 8.317618e-07 -0.0065427634 0 6824800 -0.0065427646 -0.0065427646 -1.0482553e-06 -2.1227684e-06 -1.8419306e-06 8.1993307e-07 -0.0065427646 0 6824900 -0.0065427658 -0.0065427658 -1.0257747e-06 -2.0803479e-06 -1.805112e-06 8.081358e-07 -0.0065427658 0 6825000 -0.006542767 -0.006542767 -1.003923e-06 -2.0389601e-06 -1.769192e-06 7.9638312e-07 -0.006542767 0 6825100 -0.0065427681 -0.0065427681 -9.8267906e-07 -1.9985775e-06 -1.7341467e-06 7.8468701e-07 -0.0065427681 0 6825200 -0.0065427693 -0.0065427693 -9.6202271e-07 -1.9591736e-06 -1.6999528e-06 7.7305834e-07 -0.0065427693 0 6825300 -0.0065427703 -0.0065427703 -9.4193448e-07 -1.9207227e-06 -1.6665878e-06 7.6150702e-07 -0.0065427703 0 6825400 -0.0065427714 -0.0065427714 -9.2239567e-07 -1.8831995e-06 -1.6340295e-06 7.5004199e-07 -0.0065427714 0 6825500 -0.0065427724 -0.0065427724 -9.033883e-07 -1.8465796e-06 -1.6022567e-06 7.3867138e-07 -0.0065427724 0 6825600 -0.0065427734 -0.0065427734 -8.8489509e-07 -1.8108393e-06 -1.5712485e-06 7.2740248e-07 -0.0065427734 0 6825700 -0.0065427744 -0.0065427744 -8.668994e-07 -1.7759553e-06 -1.5409847e-06 7.1624181e-07 -0.0065427744 0 6825800 -0.0065427754 -0.0065427754 -8.4938521e-07 -1.7419052e-06 -1.5114457e-06 7.0519521e-07 -0.0065427754 0 6825900 -0.0065427763 -0.0065427763 -8.3233711e-07 -1.708667e-06 -1.4826122e-06 6.9426792e-07 -0.0065427763 0 6826000 -0.0065427772 -0.0065427772 -8.1574028e-07 -1.6762196e-06 -1.4544658e-06 6.834645e-07 -0.0065427772 0 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-0.0065428034 -0.0065428034 -3.6702413e-07 -7.6748559e-07 -6.664437e-07 3.3285689e-07 -0.0065428034 0 6830700 -0.0065428038 -0.0065428038 -3.6159351e-07 -7.5616328e-07 -6.5662515e-07 3.2800791e-07 -0.0065428038 0 6830800 -0.0065428041 -0.0065428041 -3.5627593e-07 -7.4507111e-07 -6.4700608e-07 3.232494e-07 -0.0065428041 0 6830900 -0.0065428045 -0.0065428045 -3.5106848e-07 -7.3420348e-07 -6.3758159e-07 3.1857965e-07 -0.0065428045 0 6830971 -0.0065428047 -0.0065428047 -3.474365e-07 -7.2662081e-07 -6.3100576e-07 3.1531705e-07 -0.0065428047 0 Loop time of 43.8206 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654265961485 -0.00654280471496 -0.00654280471845 Force two-norm initial, final = 3.19032e-05 1.86803e-06 Force max component initial, final = 3.07429e-05 4.16008e-07 Final line search alpha, max atom move = 1 4.16008e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.454 | 39.454 | 39.454 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86798 | 0.86798 | 0.86798 | 0.0 | 1.98 Output | 0.0033698 | 0.0033698 | 0.0033698 | 0.0 | 0.01 Modify | 0.031195 | 0.031195 | 0.031195 | 0.0 | 0.07 Other | | 3.464 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6830971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6830971 -0.0065455984 -0.0065455984 -0.0040623855 0.0020381724 -0.00083361086 -0.013391718 -0.0065455984 0 6831000 -0.0065456082 -0.0065456082 -6.7995238e-05 0.0006913747 0.00016492638 -0.0010602868 -0.0065456082 0 6831100 -0.0065456152 -0.0065456152 -3.0972391e-06 -3.7180994e-06 -5.567559e-06 -6.05878e-09 -0.0065456152 0 6831200 -0.006545622 -0.006545622 -3.0106667e-06 -4.5719269e-06 -4.9411017e-06 4.810284e-07 -0.006545622 0 6831300 -0.0065456284 -0.0065456284 -2.9279867e-06 -4.4741049e-06 -4.8314979e-06 5.2164277e-07 -0.0065456284 0 6831400 -0.0065456346 -0.0065456346 -2.8482625e-06 -4.3766578e-06 -4.7265192e-06 5.5838953e-07 -0.0065456346 0 6831500 -0.0065456405 -0.0065456405 -2.7713664e-06 -4.2816515e-06 -4.6241637e-06 5.9171592e-07 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-0.0065458137 0 6840600 -0.0065458143 -0.0065458143 -4.6566097e-07 -8.3630939e-07 -9.0331323e-07 3.4263971e-07 -0.0065458143 0 6840700 -0.0065458149 -0.0065458149 -4.5922754e-07 -8.2487365e-07 -8.9094979e-07 3.3814082e-07 -0.0065458149 0 6840800 -0.0065458155 -0.0065458155 -4.5292458e-07 -8.1366333e-07 -8.7883022e-07 3.3371981e-07 -0.0065458155 0 6840900 -0.0065458161 -0.0065458161 -4.4674879e-07 -8.0267311e-07 -8.6694874e-07 3.2937549e-07 -0.0065458161 0 6840971 -0.0065458166 -0.0065458166 -4.424394e-07 -7.9500082e-07 -8.5865434e-07 3.2633694e-07 -0.0065458166 0 Loop time of 43.9016 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654559842245 -0.00654581654522 -0.00654581655109 Force two-norm initial, final = 3.69121e-05 2.42277e-06 Force max component initial, final = 3.54392e-05 5.88154e-07 Final line search alpha, max atom move = 1 5.88154e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.588 | 39.588 | 39.588 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97798 | 0.97798 | 0.97798 | 0.0 | 2.23 Output | 0.044274 | 0.044274 | 0.044274 | 0.0 | 0.10 Modify | 0.051523 | 0.051523 | 0.051523 | 0.0 | 0.12 Other | | 3.24 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6840971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6840971 -0.0065489238 -0.0065489238 -0.0044696097 0.0021776186 -0.00088543575 -0.014701012 -0.0065489238 0 6841000 -0.0065489357 -0.0065489357 -7.447667e-05 0.00075783876 0.00018841543 -0.0011696842 -0.0065489357 0 6841100 -0.0065489449 -0.0065489449 -3.4058823e-06 -2.976367e-06 -6.4534584e-06 -7.8782143e-07 -0.0065489449 0 6841200 -0.0065489537 -0.0065489537 -3.3117036e-06 -3.943691e-06 -5.7755752e-06 -2.1584474e-07 -0.0065489537 0 6841300 -0.0065489621 -0.0065489621 -3.2217658e-06 -3.8624061e-06 -5.6533042e-06 -1.4958712e-07 -0.0065489621 0 6841400 -0.0065489702 -0.0065489702 -3.1350671e-06 -3.7808703e-06 -5.5360142e-06 -8.8316747e-08 -0.0065489702 0 6841500 -0.006548978 -0.006548978 -3.0514663e-06 -3.701367e-06 -5.4215345e-06 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2.8475486e-07 -0.0065492207 0 6850600 -0.0065492217 -0.0065492217 -5.4765754e-07 -7.7974928e-07 -1.1443911e-06 2.8116775e-07 -0.0065492217 0 6850700 -0.0065492227 -0.0065492227 -5.4055243e-07 -7.6971595e-07 -1.1295779e-06 2.7763655e-07 -0.0065492227 0 6850800 -0.0065492236 -0.0065492236 -5.3358788e-07 -7.5987498e-07 -1.1150495e-06 2.7416086e-07 -0.0065492236 0 6850900 -0.0065492246 -0.0065492246 -5.2676035e-07 -7.502219e-07 -1.1007994e-06 2.7074024e-07 -0.0065492246 0 6850971 -0.0065492252 -0.0065492252 -5.2199412e-07 -7.4347991e-07 -1.0908472e-06 2.6834478e-07 -0.0065492252 0 Loop time of 43.9089 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065489238331 -0.00654922521841 -0.0065492252277 Force two-norm initial, final = 4.05589e-05 3.04831e-06 Force max component initial, final = 3.88908e-05 7.4928e-07 Final line search alpha, max atom move = 1 7.4928e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92541 | 0.92541 | 0.92541 | 0.0 | 2.11 Output | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.05 Modify | 0.047519 | 0.047519 | 0.047519 | 0.0 | 0.11 Other | | 3.344 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6850971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6850971 -0.0065524291 -0.0065524291 -0.0045419362 0.0025671462 -0.00087688098 -0.015316074 -0.0065524291 0 6851000 -0.0065524424 -0.0065524424 -7.5401527e-05 0.00082911655 0.00018109734 -0.0012364185 -0.0065524424 0 6851100 -0.0065524533 -0.0065524533 -3.4826122e-06 -1.6337191e-06 -7.2263309e-06 -1.5877865e-06 -0.0065524533 0 6851200 -0.0065524636 -0.0065524636 -3.3874085e-06 -2.7668653e-06 -6.4449351e-06 -9.5042521e-07 -0.0065524636 0 6851300 -0.0065524736 -0.0065524736 -3.2965164e-06 -2.7112014e-06 -6.313698e-06 -8.6464984e-07 -0.0065524736 0 6851400 -0.0065524832 -0.0065524832 -3.2089199e-06 -2.654379e-06 -6.1878417e-06 -7.8453897e-07 -0.0065524832 0 6851500 -0.0065524924 -0.0065524924 -3.1244743e-06 -2.5990351e-06 -6.0648948e-06 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-1.3825382e-06 1.5294593e-07 -0.0065528016 0 6860600 -0.006552803 -0.006552803 -5.9918158e-07 -5.8304756e-07 -1.3653672e-06 1.5086998e-07 -0.006552803 0 6860700 -0.0065528043 -0.0065528043 -5.9189987e-07 -5.7600002e-07 -1.3485201e-06 1.4882057e-07 -0.0065528043 0 6860800 -0.0065528057 -0.0065528057 -5.8475851e-07 -5.6908378e-07 -1.3319899e-06 1.4679809e-07 -0.0065528057 0 6860900 -0.006552807 -0.006552807 -5.7775402e-07 -5.6229584e-07 -1.3157691e-06 1.4480292e-07 -0.006552807 0 6860971 -0.006552808 -0.006552808 -5.7286204e-07 -5.5755268e-07 -1.3044365e-06 1.4340308e-07 -0.006552808 0 Loop time of 43.9521 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065524291086 -0.00655280797621 -0.00655280798947 Force two-norm initial, final = 4.24524e-05 3.64133e-06 Force max component initial, final = 4.05026e-05 8.86424e-07 Final line search alpha, max atom move = 1 8.86424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.318 | 39.318 | 39.318 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2479 | 1.2479 | 1.2479 | 0.0 | 2.84 Output | 0.0033584 | 0.0033584 | 0.0033584 | 0.0 | 0.01 Modify | 0.031179 | 0.031179 | 0.031179 | 0.0 | 0.07 Other | | 3.351 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6860971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6860971 -0.006556158 -0.006556158 -0.0046915801 0.0019853863 -0.00079776345 -0.015262363 -0.006556158 0 6861000 -0.0065561713 -0.0065561713 -7.7021284e-05 0.00076466621 0.00022737614 -0.0012231062 -0.0065561713 0 6861100 -0.0065561831 -0.0065561831 -3.3285683e-06 -2.623896e-07 -7.5173928e-06 -2.2059223e-06 -0.0065561831 0 6861200 -0.0065561943 -0.0065561943 -3.2385529e-06 -1.2833334e-06 -6.8781687e-06 -1.5541567e-06 -0.0065561943 0 6861300 -0.0065562052 -0.0065562052 -3.152629e-06 -1.2564045e-06 -6.7428789e-06 -1.4586035e-06 -0.0065562052 0 6861400 -0.0065562157 -0.0065562157 -3.0698498e-06 -1.2281007e-06 -6.6125918e-06 -1.368857e-06 -0.0065562157 0 6861500 -0.0065562258 -0.0065562258 -2.9900763e-06 -1.2006812e-06 -6.4852388e-06 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-0.0065565868 -0.0065565868 -6.2083756e-07 -2.8742225e-07 -1.5568732e-06 -1.8217263e-08 -0.0065565868 0 6870600 -0.0065565886 -0.0065565886 -6.1375849e-07 -2.8426982e-07 -1.5383456e-06 -1.8660037e-08 -0.0065565886 0 6870700 -0.0065565903 -0.0065565903 -6.0681298e-07 -2.8117391e-07 -1.5201614e-06 -1.9103652e-08 -0.0065565903 0 6870800 -0.0065565921 -0.0065565921 -5.9999772e-07 -2.7813322e-07 -1.5023129e-06 -1.9547078e-08 -0.0065565921 0 6870900 -0.0065565938 -0.0065565938 -5.9330948e-07 -2.7514649e-07 -1.4847926e-06 -1.9989363e-08 -0.0065565938 0 6870971 -0.0065565951 -0.0065565951 -5.8863621e-07 -2.7305799e-07 -1.4725484e-06 -2.0302216e-08 -0.0065565951 0 Loop time of 44.0541 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655615803342 -0.00655659503527 -0.00655659505241 Force two-norm initial, final = 4.21785e-05 4.13913e-06 Force max component initial, final = 4.0345e-05 9.90069e-07 Final line search alpha, max atom move = 1 9.90069e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0027 | 1.0027 | 1.0027 | 0.0 | 2.28 Output | 0.040054 | 0.040054 | 0.040054 | 0.0 | 0.09 Modify | 0.010739 | 0.010739 | 0.010739 | 0.0 | 0.02 Other | | 3.245 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6870971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870971 -0.006559739 -0.006559739 -0.0043413258 0.0016475948 -0.00060682269 -0.014064749 -0.006559739 0 6871000 -0.0065597505 -0.0065597505 -7.0587394e-05 0.00068303412 0.00023573214 -0.0011305284 -0.0065597505 0 6871100 -0.0065597617 -0.0065597617 -2.8683459e-06 1.1525011e-06 -7.3463599e-06 -2.411179e-06 -0.0065597617 0 6871200 -0.0065597725 -0.0065597725 -2.7923485e-06 2.3620871e-07 -6.8149019e-06 -1.7983524e-06 -0.0065597725 0 6871300 -0.0065597829 -0.0065597829 -2.7198309e-06 2.344289e-07 -6.6838897e-06 -1.710032e-06 -0.0065597829 0 6871400 -0.006559793 -0.006559793 -2.649987e-06 2.3431512e-07 -6.5574418e-06 -1.6268342e-06 -0.006559793 0 6871500 -0.0065598027 -0.0065598027 -2.5826972e-06 2.339247e-07 -6.4338156e-06 -1.5482007e-06 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-0.0065601786 -0.0065601786 -5.7909005e-07 5.1464267e-08 -1.5993718e-06 -1.8936262e-07 -0.0065601786 0 6880700 -0.0065601806 -0.0065601806 -5.7309801e-07 5.049254e-08 -1.5813358e-06 -1.884508e-07 -0.0065601806 0 6880800 -0.0065601826 -0.0065601826 -5.6721423e-07 4.954128e-08 -1.5636275e-06 -1.8755649e-07 -0.0065601826 0 6880900 -0.0065601846 -0.0065601846 -5.6143606e-07 4.8610076e-08 -1.5462397e-06 -1.8667859e-07 -0.0065601846 0 6880971 -0.006560186 -0.006560186 -5.5739625e-07 4.7960888e-08 -1.534085e-06 -1.8606462e-07 -0.006560186 0 Loop time of 44.2117 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655973896018 -0.00656018600729 -0.00656018602698 Force two-norm initial, final = 3.89393e-05 4.43754e-06 Force max component initial, final = 3.71647e-05 1.03652e-06 Final line search alpha, max atom move = 1 1.03652e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.088 | 40.088 | 40.088 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84514 | 0.84514 | 0.84514 | 0.0 | 1.91 Output | 0.019722 | 0.019722 | 0.019722 | 0.0 | 0.04 Modify | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.11 Other | | 3.211 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6880971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6880971 -0.0065628243 -0.0065628243 -0.0035968254 0.0010879745 -0.00028398053 -0.01159447 -0.0065628243 0 6881000 -0.0065628325 -0.0065628325 -5.787655e-05 0.00052308092 0.00023627316 -0.00093298373 -0.0065628325 0 6881100 -0.0065628415 -0.0065628415 -2.1603762e-06 1.9747316e-06 -6.3922733e-06 -2.0635868e-06 -0.0065628415 0 6881200 -0.0065628501 -0.0065628501 -2.1057299e-06 1.3018247e-06 -6.0566766e-06 -1.562338e-06 -0.0065628501 0 6881300 -0.0065628586 -0.0065628586 -2.0535862e-06 1.2794719e-06 -5.9418817e-06 -1.4983488e-06 -0.0065628586 0 6881400 -0.0065628667 -0.0065628667 -2.0033625e-06 1.2586779e-06 -5.8307473e-06 -1.4380181e-06 -0.0065628667 0 6881500 -0.0065628747 -0.0065628747 -1.9549725e-06 1.238119e-06 -5.7221233e-06 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6890600 -0.0065632112 -0.0065632112 -4.9779521e-07 3.0273106e-07 -1.4932783e-06 -3.028384e-07 -0.0065632112 0 6890700 -0.0065632133 -0.0065632133 -4.9322593e-07 2.9904024e-07 -1.4774334e-06 -3.0128461e-07 -0.0065632133 0 6890800 -0.0065632153 -0.0065632153 -4.8873467e-07 2.9541913e-07 -1.4618721e-06 -2.997511e-07 -0.0065632153 0 6890900 -0.0065632173 -0.0065632173 -4.8431954e-07 2.9186625e-07 -1.4465879e-06 -2.9823695e-07 -0.0065632173 0 6890971 -0.0065632187 -0.0065632187 -4.8123002e-07 2.893843e-07 -1.4359011e-06 -2.9717322e-07 -0.0065632187 0 Loop time of 44.0583 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656282425392 -0.00656321868498 -0.00656321870481 Force two-norm initial, final = 3.22174e-05 4.45306e-06 Force max component initial, final = 3.06263e-05 1.00609e-06 Final line search alpha, max atom move = 1 1.00609e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.604 | 39.604 | 39.604 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1539 | 1.1539 | 1.1539 | 0.0 | 2.62 Output | 0.023797 | 0.023797 | 0.023797 | 0.0 | 0.05 Modify | 0.051517 | 0.051517 | 0.051517 | 0.0 | 0.12 Other | | 3.225 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6890971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890971 -0.0065650152 -0.0065650152 -0.0024286561 0.00031060165 0.00017813398 -0.007774704 -0.0065650152 0 6891000 -0.0065650193 -0.0065650193 -3.8714093e-05 0.00028041701 0.00022742032 -0.00062397961 -0.0065650193 0 6891100 -0.0065650249 -0.0065650249 -1.3404505e-06 1.7517116e-06 -4.519754e-06 -1.2533092e-06 -0.0065650249 0 6891200 -0.0065650304 -0.0065650304 -1.3105114e-06 1.4778433e-06 -4.4745404e-06 -9.3483714e-07 -0.0065650304 0 6891300 -0.0065650357 -0.0065650357 -1.2818509e-06 1.4510703e-06 -4.3915295e-06 -9.0509361e-07 -0.0065650357 0 6891400 -0.0065650409 -0.0065650409 -1.2542063e-06 1.4251586e-06 -4.3106763e-06 -8.7710125e-07 -0.0065650409 0 6891500 -0.006565046 -0.006565046 -1.2275327e-06 1.3997284e-06 -4.2317064e-06 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-0.0065652961 -3.832344e-07 3.6055575e-07 -1.1943416e-06 -3.1591736e-07 -0.0065652961 0 6900700 -0.0065652978 -0.0065652978 -3.8028086e-07 3.5664879e-07 -1.1829119e-06 -3.1457947e-07 -0.0065652978 0 6900800 -0.0065652995 -0.0065652995 -3.7737292e-07 3.5281381e-07 -1.171681e-06 -3.1325153e-07 -0.0065652995 0 6900900 -0.0065653012 -0.0065653012 -3.7450955e-07 3.4904918e-07 -1.1606446e-06 -3.1193324e-07 -0.0065653012 0 6900971 -0.0065653025 -0.0065653025 -3.7250306e-07 3.4641814e-07 -1.1529244e-06 -3.1100294e-07 -0.0065653025 0 Loop time of 44.0542 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656501519232 -0.00656530244535 -0.00656530246243 Force two-norm initial, final = 2.18939e-05 4.13228e-06 Force max component initial, final = 2.05305e-05 8.82906e-07 Final line search alpha, max atom move = 1 8.82906e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.649 | 39.649 | 39.649 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0574 | 1.0574 | 1.0574 | 0.0 | 2.40 Output | 0.0033689 | 0.0033689 | 0.0033689 | 0.0 | 0.01 Modify | 0.071976 | 0.071976 | 0.071976 | 0.0 | 0.16 Other | | 3.273 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6900971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6900971 -0.0065662004 -0.0065662004 -0.0012554653 -0.00073624537 0.00041883805 -0.0034489887 -0.0065662004 0 6901000 -0.0065662016 -0.0065662016 -1.9770813e-05 1.5747527e-06 0.00019722057 -0.00025810777 -0.0065662016 0 6901100 -0.0065662042 -0.0065662042 -6.2479693e-07 5.9769753e-07 -1.9991698e-06 -4.7291857e-07 -0.0065662042 0 6901200 -0.0065662067 -0.0065662067 -6.1557041e-07 7.8374672e-07 -2.2685901e-06 -3.6186789e-07 -0.0065662067 0 6901300 -0.0065662092 -0.0065662092 -6.0648597e-07 7.7072275e-07 -2.2321526e-06 -3.58028e-07 -0.0065662092 0 6901400 -0.0065662116 -0.0065662116 -5.9766068e-07 7.5733739e-07 -2.1958897e-06 -3.5442969e-07 -0.0065662116 0 6901500 -0.0065662141 -0.0065662141 -5.8908505e-07 7.4424951e-07 -2.1604742e-06 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-0.0065663671 0 6910600 -0.0065663684 -0.0065663684 -2.6196543e-07 2.3266205e-07 -7.7122148e-07 -2.4733686e-07 -0.0065663684 0 6910700 -0.0065663697 -0.0065663697 -2.6046133e-07 2.3068173e-07 -7.6552789e-07 -2.4653785e-07 -0.0065663697 0 6910800 -0.006566371 -0.006566371 -2.589756e-07 2.2873457e-07 -7.5992158e-07 -2.457398e-07 -0.006566371 0 6910900 -0.0065663722 -0.0065663722 -2.5750786e-07 2.2681983e-07 -7.5440065e-07 -2.4494276e-07 -0.0065663722 0 6910971 -0.0065663731 -0.0065663731 -2.5647649e-07 2.2547966e-07 -7.5053162e-07 -2.443775e-07 -0.0065663731 0 Loop time of 44.205 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656620038997 -0.00656637312161 -0.0065663731342 Force two-norm initial, final = 1.06637e-05 3.54849e-06 Force max component initial, final = 9.10589e-06 6.93891e-07 Final line search alpha, max atom move = 1 6.93891e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.527 | 39.527 | 39.527 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98801 | 0.98801 | 0.98801 | 0.0 | 2.24 Output | 0.023733 | 0.023733 | 0.023733 | 0.0 | 0.05 Modify | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.26 Other | | 3.553 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6910971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6910971 -0.0065657501 -0.0065657501 0.0007911594 -0.0016082444 0.001332204 0.0026495185 -0.0065657501 0 6911000 -0.006565751 -0.006565751 1.2204381e-05 -0.00036035284 0.0001781176 0.00021884838 -0.006565751 0 6911100 -0.0065657522 -0.0065657522 -1.032392e-07 -9.843517e-07 1.0026723e-06 -3.2803817e-07 -0.0065657522 0 6911200 -0.0065657533 -0.0065657533 -1.0535784e-07 -1.723232e-07 2.9830754e-07 -4.4205787e-07 -0.0065657533 0 6911300 -0.0065657545 -0.0065657545 -1.0671915e-07 -1.6330945e-07 2.7670278e-07 -4.3355079e-07 -0.0065657545 0 6911400 -0.0065657557 -0.0065657557 -1.0805206e-07 -1.5661005e-07 2.5768901e-07 -4.2523512e-07 -0.0065657557 0 6911500 -0.0065657568 -0.0065657568 -1.0935736e-07 -1.501319e-07 2.3927843e-07 -4.172186e-07 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-2.7448805e-07 -1.6840783e-07 -0.0065658376 0 6920600 -0.0065658383 -0.0065658383 -1.3517991e-07 3.6990124e-08 -2.7501426e-07 -1.675156e-07 -0.0065658383 0 6920700 -0.0065658391 -0.0065658391 -1.3494728e-07 3.7299896e-08 -2.7550548e-07 -1.6663625e-07 -0.0065658391 0 6920800 -0.0065658398 -0.0065658398 -1.347114e-07 3.7598073e-08 -2.7596281e-07 -1.6576946e-07 -0.0065658398 0 6920900 -0.0065658405 -0.0065658405 -1.3447239e-07 3.7885031e-08 -2.7638727e-07 -1.6491493e-07 -0.0065658405 0 6920971 -0.0065658411 -0.0065658411 -1.3430087e-07 3.8082136e-08 -2.7666925e-07 -1.6431549e-07 -0.0065658411 0 Loop time of 44.2697 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656575006153 -0.00656584106048 -0.00656584106788 Force two-norm initial, final = 9.55701e-06 2.7207e-06 Force max component initial, final = 6.99443e-06 5.27195e-07 Final line search alpha, max atom move = 1 5.27195e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.084 | 40.084 | 40.084 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1361 | 1.1361 | 1.1361 | 0.0 | 2.57 Output | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.05 Modify | 0.067953 | 0.067953 | 0.067953 | 0.0 | 0.15 Other | | 2.958 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6920971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6920971 -0.0065639874 -0.0065639874 0.0024127649 -0.0024842985 0.0018608339 0.0078617592 -0.0065639874 0 6921000 -0.0065639912 -0.0065639912 3.7512645e-05 -0.00066264664 0.000142182 0.00063300257 -0.0065639912 0 6921100 -0.0065639937 -0.0065639937 1.823909e-07 -1.5974246e-06 3.4846766e-06 -1.3400793e-06 -0.0065639937 0 6921200 -0.0065639961 -0.0065639961 1.8035491e-07 -3.1035242e-07 2.4422443e-06 -1.5908272e-06 -0.0065639961 0 6921300 -0.0065639983 -0.0065639983 1.7931754e-07 -2.9676571e-07 2.3677796e-06 -1.5330613e-06 -0.0065639983 0 6921400 -0.0065640004 -0.0065640004 1.7796477e-07 -2.8679948e-07 2.2984482e-06 -1.4777544e-06 -0.0065640004 0 6921500 -0.0065640025 -0.0065640025 1.7632565e-07 -2.7725802e-07 2.2312216e-06 -1.4249866e-06 -0.0065640025 0 6921600 -0.0065640044 -0.0065640044 1.7442949e-07 -2.6811239e-07 2.1660247e-06 -1.3746239e-06 -0.0065640044 0 6921700 -0.0065640063 -0.0065640063 1.7230338e-07 -2.5934331e-07 2.102793e-06 -1.3265396e-06 -0.0065640063 0 6921800 -0.0065640081 -0.0065640081 1.6997233e-07 -2.5093256e-07 2.0414639e-06 -1.2806143e-06 -0.0065640081 0 6921900 -0.0065640098 -0.0065640098 1.6745939e-07 -2.4286295e-07 1.981977e-06 -1.2367359e-06 -0.0065640098 0 6922000 -0.0065640115 -0.0065640115 1.6478583e-07 -2.3511819e-07 1.9242739e-06 -1.1947982e-06 -0.0065640115 0 6922100 -0.0065640131 -0.0065640131 1.6197121e-07 -2.2768289e-07 1.868298e-06 -1.1547015e-06 -0.0065640131 0 6922200 -0.0065640146 -0.0065640146 1.5903357e-07 -2.205425e-07 1.8139948e-06 -1.1163516e-06 -0.0065640146 0 6922300 -0.0065640161 -0.0065640161 1.5598949e-07 -2.136832e-07 1.7613113e-06 -1.0796596e-06 -0.0065640161 0 6922400 -0.0065640175 -0.0065640175 1.528542e-07 -2.0709198e-07 1.7101965e-06 -1.0445419e-06 -0.0065640175 0 6922500 -0.0065640189 -0.0065640189 1.4964171e-07 -2.0075645e-07 1.6606008e-06 -1.0109192e-06 -0.0065640189 0 6922600 -0.0065640202 -0.0065640202 1.4636486e-07 -1.9466491e-07 1.6124766e-06 -9.7871707e-07 -0.0065640202 0 6922700 -0.0065640215 -0.0065640215 1.4303544e-07 -1.8880626e-07 1.5657774e-06 -9.4786488e-07 -0.0065640215 0 6922800 -0.0065640227 -0.0065640227 1.3966421e-07 -1.8316999e-07 1.5204587e-06 -9.182961e-07 -0.0065640227 0 6922900 -0.0065640239 -0.0065640239 1.3626104e-07 -1.7774611e-07 1.4764771e-06 -8.8994786e-07 -0.0065640239 0 6923000 -0.0065640251 -0.0065640251 1.3283494e-07 -1.7252517e-07 1.4337907e-06 -8.6276071e-07 -0.0065640251 0 6923100 -0.0065640262 -0.0065640262 1.2939412e-07 -1.6749817e-07 1.392359e-06 -8.366785e-07 -0.0065640262 0 6923200 -0.0065640273 -0.0065640273 1.2594607e-07 -1.6265662e-07 1.3521429e-06 -8.1164812e-07 -0.0065640273 0 6923300 -0.0065640283 -0.0065640283 1.2249761e-07 -1.5799239e-07 1.3131045e-06 -7.876193e-07 -0.0065640283 0 6923400 -0.0065640294 -0.0065640294 1.1905489e-07 -1.5349783e-07 1.2752071e-06 -7.6454456e-07 -0.0065640294 0 6923500 -0.0065640304 -0.0065640304 1.1562353e-07 -1.4916561e-07 1.2384151e-06 -7.423789e-07 -0.0065640304 0 6923600 -0.0065640313 -0.0065640313 1.122086e-07 -1.449888e-07 1.2026944e-06 -7.2107975e-07 -0.0065640313 0 6923700 -0.0065640323 -0.0065640323 1.0881465e-07 -1.409608e-07 1.1680115e-06 -7.0060681e-07 -0.0065640323 0 6923800 -0.0065640332 -0.0065640332 1.0544578e-07 -1.3707534e-07 1.1343346e-06 -6.8092189e-07 -0.0065640332 0 6923900 -0.0065640341 -0.0065640341 1.0210569e-07 -1.3332644e-07 1.1016323e-06 -6.6198884e-07 -0.0065640341 0 6924000 -0.0065640349 -0.0065640349 9.8797646e-08 -1.2970844e-07 1.0698747e-06 -6.4377335e-07 -0.0065640349 0 6924100 -0.0065640358 -0.0065640358 9.5524589e-08 -1.2621592e-07 1.0390326e-06 -6.2624295e-07 -0.0065640358 0 6924200 -0.0065640366 -0.0065640366 9.2289118e-08 -1.2284373e-07 1.0090779e-06 -6.093668e-07 -0.0065640366 0 6924300 -0.0065640374 -0.0065640374 8.9093517e-08 -1.1958696e-07 9.799832e-07 -5.9311568e-07 -0.0065640374 0 6924400 -0.0065640382 -0.0065640382 8.5939794e-08 -1.1644095e-07 9.5172219e-07 -5.7746186e-07 -0.0065640382 0 6924500 -0.006564039 -0.006564039 8.282968e-08 -1.1340124e-07 9.242693e-07 -5.6237902e-07 -0.006564039 0 6924600 -0.0065640397 -0.0065640397 7.9764705e-08 -1.1046358e-07 8.9759983e-07 -5.4784214e-07 -0.0065640397 0 6924700 -0.0065640405 -0.0065640405 7.6746134e-08 -1.0762392e-07 8.7168982e-07 -5.338275e-07 -0.0065640405 0 6924800 -0.0065640412 -0.0065640412 7.3775064e-08 -1.048784e-07 8.4651614e-07 -5.2031255e-07 -0.0065640412 0 6924900 -0.0065640419 -0.0065640419 7.0852376e-08 -1.0222333e-07 8.2205633e-07 -5.0727588e-07 -0.0065640419 0 6925000 -0.0065640426 -0.0065640426 6.7978816e-08 -9.9655183e-08 7.9828872e-07 -4.9469709e-07 -0.0065640426 0 6925100 -0.0065640433 -0.0065640433 6.5154954e-08 -9.7170605e-08 7.751923e-07 -4.8255683e-07 -0.0065640433 0 6925200 -0.0065640439 -0.0065640439 6.2381203e-08 -9.4766399e-08 7.5274669e-07 -4.7083668e-07 -0.0065640439 0 6925300 -0.0065640446 -0.0065640446 5.9657885e-08 -9.2439468e-08 7.3093223e-07 -4.595191e-07 -0.0065640446 0 6925400 -0.0065640452 -0.0065640452 5.698518e-08 -9.0186906e-08 7.0972985e-07 -4.4858741e-07 -0.0065640452 0 6925500 -0.0065640459 -0.0065640459 5.4363156e-08 -8.8005893e-08 6.8912111e-07 -4.3802575e-07 -0.0065640459 0 6925600 -0.0065640465 -0.0065640465 5.17918e-08 -8.5893745e-08 6.6908811e-07 -4.2781897e-07 -0.0065640465 0 6925700 -0.0065640471 -0.0065640471 4.9270987e-08 -8.3847913e-08 6.4961355e-07 -4.1795267e-07 -0.0065640471 0 6925800 -0.0065640477 -0.0065640477 4.6800535e-08 -8.1865942e-08 6.3068067e-07 -4.0841313e-07 -0.0065640477 0 6925900 -0.0065640483 -0.0065640483 4.4380178e-08 -7.994547e-08 6.1227327e-07 -3.9918726e-07 -0.0065640483 0 6926000 -0.0065640489 -0.0065640489 4.200959e-08 -7.8084253e-08 5.9437561e-07 -3.9026258e-07 -0.0065640489 0 6926100 -0.0065640495 -0.0065640495 3.9688375e-08 -7.6280148e-08 5.7697247e-07 -3.8162719e-07 -0.0065640495 0 6926200 -0.0065640501 -0.0065640501 3.741611e-08 -7.453107e-08 5.6004914e-07 -3.7326975e-07 -0.0065640501 0 6926300 -0.0065640506 -0.0065640506 3.5192288e-08 -7.283506e-08 5.4359132e-07 -3.651794e-07 -0.0065640506 0 6926400 -0.0065640512 -0.0065640512 3.3016395e-08 -7.1190215e-08 5.275852e-07 -3.573458e-07 -0.0065640512 0 6926500 -0.0065640517 -0.0065640517 3.0887859e-08 -6.9594719e-08 5.1201739e-07 -3.4975909e-07 -0.0065640517 0 6926600 -0.0065640523 -0.0065640523 2.8806077e-08 -6.8046839e-08 4.968749e-07 -3.4240983e-07 -0.0065640523 0 6926700 -0.0065640528 -0.0065640528 2.6770429e-08 -6.6544896e-08 4.8214519e-07 -3.3528901e-07 -0.0065640528 0 6926800 -0.0065640534 -0.0065640534 2.4780263e-08 -6.5087282e-08 4.6781607e-07 -3.28388e-07 -0.0065640534 0 6926900 -0.0065640539 -0.0065640539 2.2834922e-08 -6.3672451e-08 4.5387577e-07 -3.2169856e-07 -0.0065640539 0 6927000 -0.0065640544 -0.0065640544 2.0933686e-08 -6.2298952e-08 4.4031285e-07 -3.1521284e-07 -0.0065640544 0 6927100 -0.0065640549 -0.0065640549 1.9075874e-08 -6.0965341e-08 4.2711625e-07 -3.0892329e-07 -0.0065640549 0 6927200 -0.0065640554 -0.0065640554 1.726076e-08 -5.9670268e-08 4.1427525e-07 -3.028227e-07 -0.0065640554 0 6927300 -0.0065640559 -0.0065640559 1.5487629e-08 -5.8412412e-08 4.0177945e-07 -2.9690415e-07 -0.0065640559 0 6927400 -0.0065640564 -0.0065640564 1.3755737e-08 -5.7190525e-08 3.896188e-07 -2.9116106e-07 -0.0065640564 0 6927500 -0.0065640569 -0.0065640569 1.2064338e-08 -5.6003401e-08 3.7778352e-07 -2.8558711e-07 -0.0065640569 0 6927600 -0.0065640574 -0.0065640574 1.0412704e-08 -5.4849865e-08 3.6626419e-07 -2.8017622e-07 -0.0065640574 0 6927700 -0.0065640579 -0.0065640579 8.8000834e-09 -5.3728812e-08 3.5505163e-07 -2.7492257e-07 -0.0065640579 0 6927800 -0.0065640584 -0.0065640584 7.2257272e-09 -5.263915e-08 3.4413695e-07 -2.6982062e-07 -0.0065640584 0 6927900 -0.0065640589 -0.0065640589 5.6889044e-09 -5.1579845e-08 3.3351158e-07 -2.6486502e-07 -0.0065640589 0 6928000 -0.0065640593 -0.0065640593 4.1888503e-09 -5.0549929e-08 3.2316714e-07 -2.6005066e-07 -0.0065640593 0 6928100 -0.0065640598 -0.0065640598 2.7248475e-09 -4.9548418e-08 3.1309558e-07 -2.5537262e-07 -0.0065640598 0 6928200 -0.0065640603 -0.0065640603 1.2961412e-09 -4.8574401e-08 3.0328904e-07 -2.5082622e-07 -0.0065640603 0 6928300 -0.0065640607 -0.0065640607 -9.7975698e-11 -4.7626981e-08 2.9373995e-07 -2.4640689e-07 -0.0065640607 0 6928400 -0.0065640612 -0.0065640612 -1.4582377e-09 -4.6705307e-08 2.8444093e-07 -2.4211034e-07 -0.0065640612 0 6928500 -0.0065640617 -0.0065640617 -2.7853636e-09 -4.5808555e-08 2.7538484e-07 -2.3793238e-07 -0.0065640617 0 6928600 -0.0065640621 -0.0065640621 -4.0800527e-09 -4.4935935e-08 2.6656478e-07 -2.33869e-07 -0.0065640621 0 6928700 -0.0065640626 -0.0065640626 -5.3430131e-09 -4.4086678e-08 2.5797401e-07 -2.2991637e-07 -0.0065640626 0 6928800 -0.006564063 -0.006564063 -6.5749308e-09 -4.3260047e-08 2.4960604e-07 -2.2607079e-07 -0.006564063 0 6928900 -0.0065640634 -0.0065640634 -7.7764861e-09 -4.2455323e-08 2.4145458e-07 -2.2232871e-07 -0.0065640634 0 6929000 -0.0065640639 -0.0065640639 -8.9483549e-09 -4.1671826e-08 2.3351349e-07 -2.1868673e-07 -0.0065640639 0 6929100 -0.0065640643 -0.0065640643 -1.0091204e-08 -4.0908908e-08 2.2577684e-07 -2.1514155e-07 -0.0065640643 0 6929200 -0.0065640648 -0.0065640648 -1.120568e-08 -4.0165913e-08 2.1823889e-07 -2.1169001e-07 -0.0065640648 0 6929300 -0.0065640652 -0.0065640652 -1.2292424e-08 -3.9442239e-08 2.1089406e-07 -2.0832909e-07 -0.0065640652 0 6929400 -0.0065640656 -0.0065640656 -1.3352075e-08 -3.8737289e-08 2.0373692e-07 -2.0505586e-07 -0.0065640656 0 6929500 -0.0065640661 -0.0065640661 -1.4385247e-08 -3.8050487e-08 1.9676225e-07 -2.018675e-07 -0.0065640661 0 6929600 -0.0065640665 -0.0065640665 -1.539254e-08 -3.738127e-08 1.8996495e-07 -1.987613e-07 -0.0065640665 0 6929700 -0.0065640669 -0.0065640669 -1.6374567e-08 -3.6729125e-08 1.8334008e-07 -1.9573465e-07 -0.0065640669 0 6929800 -0.0065640673 -0.0065640673 -1.7331915e-08 -3.6093524e-08 1.7688284e-07 -1.9278506e-07 -0.0065640673 0 6929900 -0.0065640677 -0.0065640677 -1.8265154e-08 -3.547397e-08 1.7058861e-07 -1.899101e-07 -0.0065640677 0 6930000 -0.0065640682 -0.0065640682 -1.917484e-08 -3.486998e-08 1.6445287e-07 -1.8710742e-07 -0.0065640682 0 6930100 -0.0065640686 -0.0065640686 -2.0061546e-08 -3.4281092e-08 1.5847125e-07 -1.8437479e-07 -0.0065640686 0 6930200 -0.006564069 -0.006564069 -2.0925809e-08 -3.3706872e-08 1.526395e-07 -1.8171005e-07 -0.006564069 0 6930300 -0.0065640694 -0.0065640694 -2.1768164e-08 -3.3146875e-08 1.4695349e-07 -1.7911111e-07 -0.0065640694 0 6930400 -0.0065640698 -0.0065640698 -2.2589118e-08 -3.260067e-08 1.4140925e-07 -1.7657594e-07 -0.0065640698 0 6930500 -0.0065640702 -0.0065640702 -2.3389178e-08 -3.2067855e-08 1.3600291e-07 -1.7410259e-07 -0.0065640702 0 6930600 -0.0065640706 -0.0065640706 -2.4168865e-08 -3.1548052e-08 1.3073068e-07 -1.7168922e-07 -0.0065640706 0 6930700 -0.006564071 -0.006564071 -2.4928651e-08 -3.1040874e-08 1.2558893e-07 -1.6933401e-07 -0.006564071 0 6930800 -0.0065640714 -0.0065640714 -2.5669019e-08 -3.0545957e-08 1.205741e-07 -1.670352e-07 -0.0065640714 0 6930900 -0.0065640718 -0.0065640718 -2.6390435e-08 -3.0062945e-08 1.1568277e-07 -1.6479113e-07 -0.0065640718 0 6930971 -0.0065640721 -0.0065640721 -2.6891388e-08 -2.9727049e-08 1.1228305e-07 -1.6323016e-07 -0.0065640721 0 Loop time of 44.3426 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656398740097 -0.00656407207352 -0.00656407207747 Force two-norm initial, final = 2.28778e-05 1.98822e-06 Force max component initial, final = 2.07549e-05 3.96207e-07 Final line search alpha, max atom move = 1 3.96207e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.338 | 40.338 | 40.338 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84165 | 0.84165 | 0.84165 | 0.0 | 1.90 Output | 0.0033507 | 0.0033507 | 0.0033507 | 0.0 | 0.01 Modify | 0.047615 | 0.047615 | 0.047615 | 0.0 | 0.11 Other | | 3.112 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6930971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6930971 -0.0065612626 -0.0065612626 0.0036909847 -0.0031192351 0.0022218005 0.011970389 -0.0065612626 0 6931000 -0.0065612709 -0.0065612709 5.7636334e-05 -0.00088274096 0.00010331247 0.00095233749 -0.0065612709 0 6931100 -0.0065612764 -0.0065612764 3.7195553e-07 -6.7740393e-07 5.0217459e-06 -3.2284753e-06 -0.0065612764 0 6931200 -0.0065612814 -0.0065612814 3.74895e-07 8.9110573e-07 3.7570413e-06 -3.523462e-06 -0.0065612814 0 6931300 -0.0065612862 -0.0065612862 3.7859315e-07 8.7320507e-07 3.6477952e-06 -3.3852209e-06 -0.0065612862 0 6931400 -0.0065612907 -0.0065612907 3.8129303e-07 8.518755e-07 3.5454879e-06 -3.2534843e-06 -0.0065612907 0 6931500 -0.0065612951 -0.0065612951 3.8308122e-07 8.3100236e-07 3.4463781e-06 -3.1281368e-06 -0.0065612951 0 6931600 -0.0065612992 -0.0065612992 3.8404059e-07 8.1059335e-07 3.3503499e-06 -3.0088215e-06 -0.0065612992 0 6931700 -0.0065613031 -0.0065613031 3.8424764e-07 7.90645e-07 3.2573013e-06 -2.8952033e-06 -0.0065613031 0 6931800 -0.0065613068 -0.0065613068 3.8377304e-07 7.711531e-07 3.1671336e-06 -2.7869676e-06 -0.0065613068 0 6931900 -0.0065613103 -0.0065613103 3.8268194e-07 7.5211286e-07 3.0797517e-06 -2.6838188e-06 -0.0065613103 0 6932000 -0.0065613136 -0.0065613136 3.8103447e-07 7.3351898e-07 2.9950638e-06 -2.5854794e-06 -0.0065613136 0 6932100 -0.0065613168 -0.0065613168 3.7888608e-07 7.1536569e-07 2.9129809e-06 -2.4916884e-06 -0.0065613168 0 6932200 -0.0065613199 -0.0065613199 3.7628786e-07 6.976468e-07 2.8334175e-06 -2.4022007e-06 -0.0065613199 0 6932300 -0.0065613228 -0.0065613228 3.7328689e-07 6.8035582e-07 2.7562906e-06 -2.3167857e-06 -0.0065613228 0 6932400 -0.0065613255 -0.0065613255 3.699265e-07 6.6348593e-07 2.6815203e-06 -2.2352267e-06 -0.0065613255 0 6932500 -0.0065613282 -0.0065613282 3.662466e-07 6.4703008e-07 2.6090293e-06 -2.1573196e-06 -0.0065613282 0 6932600 -0.0065613307 -0.0065613307 3.6228388e-07 6.3098102e-07 2.538743e-06 -2.0828724e-06 -0.0065613307 0 6932700 -0.0065613331 -0.0065613331 3.5807207e-07 6.1533132e-07 2.4705894e-06 -2.0117045e-06 -0.0065613331 0 6932800 -0.0065613354 -0.0065613354 3.5364216e-07 6.0007341e-07 2.4044988e-06 -1.9436457e-06 -0.0065613354 0 6932900 -0.0065613376 -0.0065613376 3.4902259e-07 5.8519964e-07 2.3404039e-06 -1.8785358e-06 -0.0065613376 0 6933000 -0.0065613397 -0.0065613397 3.4423948e-07 5.7070228e-07 2.2782399e-06 -1.8162237e-06 -0.0065613397 0 6933100 -0.0065613417 -0.0065613417 3.3931673e-07 5.5657351e-07 2.2179439e-06 -1.7565672e-06 -0.0065613417 0 6933200 -0.0065613437 -0.0065613437 3.3427625e-07 5.4280556e-07 2.1594553e-06 -1.6994321e-06 -0.0065613437 0 6933300 -0.0065613455 -0.0065613455 3.291381e-07 5.293906e-07 2.1027156e-06 -1.6446919e-06 -0.0065613455 0 6933400 -0.0065613473 -0.0065613473 3.2392058e-07 5.1632081e-07 2.0476681e-06 -1.5922272e-06 -0.0065613473 0 6933500 -0.006561349 -0.006561349 3.1864045e-07 5.0358844e-07 1.9942582e-06 -1.5419253e-06 -0.006561349 0 6933600 -0.0065613507 -0.0065613507 3.1331294e-07 4.9118575e-07 1.9424331e-06 -1.49368e-06 -0.0065613507 0 6933700 -0.0065613522 -0.0065613522 3.0795194e-07 4.7910505e-07 1.8921417e-06 -1.447391e-06 -0.0065613522 0 6933800 -0.0065613538 -0.0065613538 3.0257011e-07 4.6733876e-07 1.8433348e-06 -1.4029632e-06 -0.0065613538 0 6933900 -0.0065613552 -0.0065613552 2.971789e-07 4.5587934e-07 1.7959647e-06 -1.3603073e-06 -0.0065613552 0 6934000 -0.0065613566 -0.0065613566 2.9178872e-07 4.4471937e-07 1.7499852e-06 -1.3193384e-06 -0.0065613566 0 6934100 -0.006561358 -0.006561358 2.8640899e-07 4.3385151e-07 1.7053521e-06 -1.2799766e-06 -0.006561358 0 6934200 -0.0065613593 -0.0065613593 2.8104819e-07 4.2326851e-07 1.6620222e-06 -1.2421461e-06 -0.0065613593 0 6934300 -0.0065613605 -0.0065613605 2.7571399e-07 4.1296326e-07 1.619954e-06 -1.2057754e-06 -0.0065613605 0 6934400 -0.0065613617 -0.0065613617 2.7041324e-07 4.0292874e-07 1.5791074e-06 -1.1707965e-06 -0.0065613617 0 6934500 -0.0065613629 -0.0065613629 2.6515213e-07 3.9315807e-07 1.5394436e-06 -1.1371453e-06 -0.0065613629 0 6934600 -0.006561364 -0.006561364 2.5993615e-07 3.8364448e-07 1.500925e-06 -1.104761e-06 -0.006561364 0 6934700 -0.0065613651 -0.0065613651 2.5477018e-07 3.7438131e-07 1.4635154e-06 -1.0735862e-06 -0.0065613651 0 6934800 -0.0065613662 -0.0065613662 2.4965859e-07 3.6536205e-07 1.4271798e-06 -1.0435661e-06 -0.0065613662 0 6934900 -0.0065613672 -0.0065613672 2.4460516e-07 3.5658032e-07 1.3918843e-06 -1.0146491e-06 -0.0065613672 0 6935000 -0.0065613682 -0.0065613682 2.3961327e-07 3.4802988e-07 1.3575961e-06 -9.8678615e-07 -0.0065613682 0 6935100 -0.0065613691 -0.0065613691 2.3468583e-07 3.3970456e-07 1.3242836e-06 -9.599307e-07 -0.0065613691 0 6935200 -0.0065613701 -0.0065613701 2.2982536e-07 3.3159841e-07 1.2919163e-06 -9.3403862e-07 -0.0065613701 0 6935300 -0.006561371 -0.006561371 2.2503401e-07 3.2370556e-07 1.2604645e-06 -9.09068e-07 -0.006561371 0 6935400 -0.0065613718 -0.0065613718 2.2031361e-07 3.1602027e-07 1.2298996e-06 -8.8497904e-07 -0.0065613718 0 6935500 -0.0065613727 -0.0065613727 2.1566567e-07 3.0853696e-07 1.200194e-06 -8.6173395e-07 -0.0065613727 0 6935600 -0.0065613735 -0.0065613735 2.1109143e-07 3.0125015e-07 1.171321e-06 -8.3929683e-07 -0.0065613735 0 6935700 -0.0065613743 -0.0065613743 2.0659187e-07 2.9415453e-07 1.1432546e-06 -8.1763354e-07 -0.0065613743 0 6935800 -0.0065613751 -0.0065613751 2.0216774e-07 2.8724487e-07 1.11597e-06 -7.9671162e-07 -0.0065613751 0 6935900 -0.0065613758 -0.0065613758 1.9781959e-07 2.8051609e-07 1.0894429e-06 -7.765002e-07 -0.0065613758 0 6936000 -0.0065613766 -0.0065613766 1.9354775e-07 2.7396325e-07 1.0636499e-06 -7.5696993e-07 -0.0065613766 0 6936100 -0.0065613773 -0.0065613773 1.893524e-07 2.6758152e-07 1.0385685e-06 -7.3809284e-07 -0.0065613773 0 6936200 -0.006561378 -0.006561378 1.8523356e-07 2.613662e-07 1.0141768e-06 -7.1984234e-07 -0.006561378 0 6936300 -0.0065613787 -0.0065613787 1.8119108e-07 2.5531269e-07 9.9045362e-07 -7.0219307e-07 -0.0065613787 0 6936400 -0.0065613793 -0.0065613793 1.7722471e-07 2.4941652e-07 9.673785e-07 -6.8512088e-07 -0.0065613793 0 6936500 -0.00656138 -0.00656138 1.7333408e-07 2.4367335e-07 9.4493168e-07 -6.6860278e-07 -0.00656138 0 6936600 -0.0065613806 -0.0065613806 1.6951871e-07 2.3807895e-07 9.23094e-07 -6.5261683e-07 -0.0065613806 0 6936700 -0.0065613812 -0.0065613812 1.6577801e-07 2.3262918e-07 9.0184695e-07 -6.3714209e-07 -0.0065613812 0 6936800 -0.0065613818 -0.0065613818 1.6211133e-07 2.2732002e-07 8.8117261e-07 -6.2215864e-07 -0.0065613818 0 6936900 -0.0065613824 -0.0065613824 1.5851794e-07 2.221476e-07 8.6105365e-07 -6.0764743e-07 -0.0065613824 0 6937000 -0.0065613829 -0.0065613829 1.5499705e-07 2.171081e-07 8.4147331e-07 -5.9359026e-07 -0.0065613829 0 6937100 -0.0065613835 -0.0065613835 1.5154777e-07 2.121978e-07 8.2241534e-07 -5.7996983e-07 -0.0065613835 0 6937200 -0.0065613841 -0.0065613841 1.4816923e-07 2.0741315e-07 8.0386407e-07 -5.6676952e-07 -0.0065613841 0 6937300 -0.0065613846 -0.0065613846 1.4486046e-07 2.0275062e-07 7.8580427e-07 -5.5397352e-07 -0.0065613846 0 6937400 -0.0065613851 -0.0065613851 1.4162047e-07 1.9820683e-07 7.6822127e-07 -5.4156668e-07 -0.0065613851 0 6937500 -0.0065613856 -0.0065613856 1.3844824e-07 1.9377845e-07 7.5110081e-07 -5.2953454e-07 -0.0065613856 0 6937600 -0.0065613861 -0.0065613861 1.3534271e-07 1.8946229e-07 7.3442913e-07 -5.1786328e-07 -0.0065613861 0 6937700 -0.0065613866 -0.0065613866 1.3230282e-07 1.8525522e-07 7.1819289e-07 -5.0653964e-07 -0.0065613866 0 6937800 -0.0065613871 -0.0065613871 1.2932747e-07 1.811542e-07 7.0237919e-07 -4.9555097e-07 -0.0065613871 0 6937900 -0.0065613876 -0.0065613876 1.2641556e-07 1.7715628e-07 6.8697554e-07 -4.8488513e-07 -0.0065613876 0 6938000 -0.006561388 -0.006561388 1.2356597e-07 1.732586e-07 6.7196985e-07 -4.7453054e-07 -0.006561388 0 6938100 -0.0065613885 -0.0065613885 1.2077755e-07 1.6945835e-07 6.573504e-07 -4.6447609e-07 -0.0065613885 0 6938200 -0.0065613889 -0.0065613889 1.1804921e-07 1.6575287e-07 6.4310586e-07 -4.547111e-07 -0.0065613889 0 6938300 -0.0065613894 -0.0065613894 1.153798e-07 1.621395e-07 6.2922526e-07 -4.4522537e-07 -0.0065613894 0 6938400 -0.0065613898 -0.0065613898 1.1276817e-07 1.5861568e-07 6.1569798e-07 -4.3600915e-07 -0.0065613898 0 6938500 -0.0065613902 -0.0065613902 1.102132e-07 1.5517894e-07 6.0251371e-07 -4.2705304e-07 -0.0065613902 0 6938600 -0.0065613906 -0.0065613906 1.0771377e-07 1.5182687e-07 5.896625e-07 -4.1834806e-07 -0.0065613906 0 6938700 -0.006561391 -0.006561391 1.0526875e-07 1.4855713e-07 5.7713468e-07 -4.0988557e-07 -0.006561391 0 6938800 -0.0065613914 -0.0065613914 1.0287702e-07 1.4536744e-07 5.6492093e-07 -4.0165731e-07 -0.0065613914 0 6938900 -0.0065613918 -0.0065613918 1.0053749e-07 1.422556e-07 5.5301218e-07 -3.936553e-07 -0.0065613918 0 6939000 -0.0065613922 -0.0065613922 9.8249056e-08 1.3921945e-07 5.4139966e-07 -3.8587194e-07 -0.0065613922 0 6939100 -0.0065613926 -0.0065613926 9.6010643e-08 1.3625692e-07 5.3007489e-07 -3.7829988e-07 -0.0065613926 0 6939200 -0.006561393 -0.006561393 9.3821168e-08 1.33366e-07 5.1902962e-07 -3.7093211e-07 -0.006561393 0 6939300 -0.0065613934 -0.0065613934 9.1679578e-08 1.3054469e-07 5.0825589e-07 -3.6376184e-07 -0.0065613934 0 6939400 -0.0065613937 -0.0065613937 8.9584832e-08 1.2779112e-07 4.9774597e-07 -3.5678259e-07 -0.0065613937 0 6939500 -0.0065613941 -0.0065613941 8.75359e-08 1.2510341e-07 4.8749239e-07 -3.499881e-07 -0.0065613941 0 6939600 -0.0065613944 -0.0065613944 8.5531763e-08 1.2247978e-07 4.7748788e-07 -3.4337237e-07 -0.0065613944 0 6939700 -0.0065613948 -0.0065613948 8.3571425e-08 1.1991847e-07 4.6772543e-07 -3.3692962e-07 -0.0065613948 0 6939800 -0.0065613951 -0.0065613951 8.1653908e-08 1.174178e-07 4.5819822e-07 -3.3065429e-07 -0.0065613951 0 6939900 -0.0065613955 -0.0065613955 7.9778241e-08 1.149761e-07 4.4889964e-07 -3.2454102e-07 -0.0065613955 0 6940000 -0.0065613958 -0.0065613958 7.7943472e-08 1.1259179e-07 4.3982331e-07 -3.1858468e-07 -0.0065613958 0 6940100 -0.0065613961 -0.0065613961 7.6148683e-08 1.1026331e-07 4.3096303e-07 -3.127803e-07 -0.0065613961 0 6940200 -0.0065613964 -0.0065613964 7.4392943e-08 1.0798916e-07 4.2231279e-07 -3.0712312e-07 -0.0065613964 0 6940300 -0.0065613968 -0.0065613968 7.2675361e-08 1.0576787e-07 4.1386675e-07 -3.0160853e-07 -0.0065613968 0 6940400 -0.0065613971 -0.0065613971 7.0995061e-08 1.0359802e-07 4.0561927e-07 -2.9623211e-07 -0.0065613971 0 6940500 -0.0065613974 -0.0065613974 6.9351171e-08 1.0147822e-07 3.9756488e-07 -2.9098959e-07 -0.0065613974 0 6940600 -0.0065613977 -0.0065613977 6.7742847e-08 9.9407147e-08 3.8969826e-07 -2.8587687e-07 -0.0065613977 0 6940700 -0.006561398 -0.006561398 6.6169263e-08 9.7383483e-08 3.8201427e-07 -2.8088997e-07 -0.006561398 0 6940800 -0.0065613983 -0.0065613983 6.4629611e-08 9.5405979e-08 3.7450792e-07 -2.7602507e-07 -0.0065613983 0 6940900 -0.0065613986 -0.0065613986 6.3123088e-08 9.3473389e-08 3.6717436e-07 -2.7127848e-07 -0.0065613986 0 6940971 -0.0065613988 -0.0065613988 6.207314e-08 9.2127871e-08 3.6206984e-07 -2.6797829e-07 -0.0065613988 0 Loop time of 44.1311 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656126262429 -0.00656139881526 -0.00656139881819 Force two-norm initial, final = 3.40204e-05 1.71168e-06 Force max component initial, final = 3.16062e-05 2.96061e-07 Final line search alpha, max atom move = 1 2.96061e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.135 | 40.135 | 40.135 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98837 | 0.98837 | 0.98837 | 0.0 | 2.24 Output | 0.02379 | 0.02379 | 0.02379 | 0.0 | 0.05 Modify | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.16 Other | | 2.912 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6940971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6940971 -0.0065577964 -0.0065577964 0.0048186612 -0.0031527507 0.0025042709 0.015104464 -0.0065577964 0 6941000 -0.006557809 -0.006557809 7.5599808e-05 -0.00099187388 4.3274634e-05 0.0011753987 -0.006557809 0 6941100 -0.0065578174 -0.0065578174 5.8251986e-07 1.4776205e-06 5.5513323e-06 -5.2813932e-06 -0.0065578174 0 6941200 -0.0065578253 -0.0065578253 5.8785347e-07 3.0793098e-06 4.2479196e-06 -5.563669e-06 -0.0065578253 0 6941300 -0.0065578327 -0.0065578327 5.9358224e-07 2.998995e-06 4.1258177e-06 -5.344066e-06 -0.0065578327 0 6941400 -0.0065578397 -0.0065578397 5.9776732e-07 2.9171832e-06 4.0112951e-06 -5.1351764e-06 -0.0065578397 0 6941500 -0.0065578464 -0.0065578464 6.0054879e-07 2.8378576e-06 3.9004154e-06 -4.9366266e-06 -0.0065578464 0 6941600 -0.0065578528 -0.0065578528 6.020582e-07 2.7609518e-06 3.7930459e-06 -4.7478231e-06 -0.0065578528 0 6941700 -0.0065578588 -0.0065578588 6.0241668e-07 2.6863911e-06 3.6890684e-06 -4.5682095e-06 -0.0065578588 0 6941800 -0.0065578645 -0.0065578645 6.0173565e-07 2.6141024e-06 3.5883692e-06 -4.3972646e-06 -0.0065578645 0 6941900 -0.00655787 -0.00655787 6.001177e-07 2.544015e-06 3.4908382e-06 -4.2345001e-06 -0.00655787 0 6942000 -0.0065578752 -0.0065578752 5.976571e-07 2.47606e-06 3.3963692e-06 -4.0794578e-06 -0.0065578752 0 6942100 -0.0065578801 -0.0065578801 5.9444057e-07 2.4101707e-06 3.3048594e-06 -3.9317084e-06 -0.0065578801 0 6942200 -0.0065578848 -0.0065578848 5.9054774e-07 2.3462823e-06 3.2162099e-06 -3.7908489e-06 -0.0065578848 0 6942300 -0.0065578893 -0.0065578893 5.8605179e-07 2.2843317e-06 3.1303248e-06 -3.6565012e-06 -0.0065578893 0 6942400 -0.0065578936 -0.0065578936 5.8101989e-07 2.224258e-06 3.0471118e-06 -3.5283102e-06 -0.0065578936 0 6942500 -0.0065578977 -0.0065578977 5.7551363e-07 2.166002e-06 2.9664816e-06 -3.4059427e-06 -0.0065578977 0 6942600 -0.0065579016 -0.0065579016 5.6958952e-07 2.1095062e-06 2.8883479e-06 -3.2890855e-06 -0.0065579016 0 6942700 -0.0065579053 -0.0065579053 5.6329935e-07 2.0547148e-06 2.8126276e-06 -3.1774443e-06 -0.0065579053 0 6942800 -0.0065579089 -0.0065579089 5.5669051e-07 2.001574e-06 2.7392402e-06 -3.0707427e-06 -0.0065579089 0 6942900 -0.0065579123 -0.0065579123 5.498064e-07 1.9500314e-06 2.6681082e-06 -2.9687203e-06 -0.0065579123 0 6943000 -0.0065579156 -0.0065579156 5.4268667e-07 1.9000362e-06 2.5991565e-06 -2.8711327e-06 -0.0065579156 0 6943100 -0.0065579187 -0.0065579187 5.3536758e-07 1.8515394e-06 2.5323129e-06 -2.7777495e-06 -0.0065579187 0 6943200 -0.0065579217 -0.0065579217 5.2788217e-07 1.8044933e-06 2.4675073e-06 -2.6883541e-06 -0.0065579217 0 6943300 -0.0065579246 -0.0065579246 5.2026061e-07 1.7588518e-06 2.4046724e-06 -2.6027424e-06 -0.0065579246 0 6943400 -0.0065579274 -0.0065579274 5.1253037e-07 1.7145703e-06 2.343743e-06 -2.5207222e-06 -0.0065579274 0 6943500 -0.00655793 -0.00655793 5.0471641e-07 1.6716055e-06 2.2846561e-06 -2.4421124e-06 -0.00655793 0 6943600 -0.0065579326 -0.0065579326 4.9684142e-07 1.6299156e-06 2.227351e-06 -2.3667423e-06 -0.0065579326 0 6943700 -0.006557935 -0.006557935 4.8892601e-07 1.5894599e-06 2.171769e-06 -2.2944509e-06 -0.006557935 0 6943800 -0.0065579374 -0.0065579374 4.8098881e-07 1.5501993e-06 2.1178535e-06 -2.2250864e-06 -0.0065579374 0 6943900 -0.0065579396 -0.0065579396 4.7304667e-07 1.5120958e-06 2.0655497e-06 -2.1585054e-06 -0.0065579396 0 6944000 -0.0065579418 -0.0065579418 4.651148e-07 1.4751125e-06 2.0148048e-06 -2.0945728e-06 -0.0065579418 0 6944100 -0.0065579439 -0.0065579439 4.5720691e-07 1.4392139e-06 1.9655677e-06 -2.0331609e-06 -0.0065579439 0 6944200 -0.0065579459 -0.0065579459 4.4933529e-07 1.4043655e-06 1.9177893e-06 -1.9741489e-06 -0.0065579459 0 6944300 -0.0065579479 -0.0065579479 4.4151097e-07 1.370534e-06 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2.2138353e-07 6.0874781e-07 8.30949e-07 -7.7554623e-07 -0.0065579902 0 6948100 -0.0065579908 -0.0065579908 2.1739336e-07 5.9698941e-07 8.1492611e-07 -7.5973543e-07 -0.0065579908 0 6948200 -0.0065579915 -0.0065579915 2.1348995e-07 5.8553033e-07 7.9931148e-07 -7.4437196e-07 -0.0065579915 0 6948300 -0.0065579921 -0.0065579921 2.0967157e-07 5.7436174e-07 7.8409297e-07 -7.2943999e-07 -0.0065579921 0 6948400 -0.0065579928 -0.0065579928 2.0593647e-07 5.6347501e-07 7.6925881e-07 -7.1492442e-07 -0.0065579928 0 6948500 -0.0065579934 -0.0065579934 2.0228292e-07 5.5286188e-07 7.5479763e-07 -7.0081076e-07 -0.0065579934 0 6948600 -0.006557994 -0.006557994 1.987092e-07 5.4251426e-07 7.4069842e-07 -6.8708509e-07 -0.006557994 0 6948700 -0.0065579946 -0.0065579946 1.952136e-07 5.3242442e-07 7.269505e-07 -6.7373411e-07 -0.0065579946 0 6948800 -0.0065579952 -0.0065579952 1.9179445e-07 5.2258479e-07 7.1354357e-07 -6.6074502e-07 -0.0065579952 0 6948900 -0.0065579958 -0.0065579958 1.8845006e-07 5.1298807e-07 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-0.0065580005 0 6949900 -0.0065580009 -0.0065580009 1.5876657e-07 4.2893265e-07 5.8593379e-07 -5.3856673e-07 -0.0065580009 0 6950000 -0.0065580014 -0.0065580014 1.5614086e-07 4.2158766e-07 5.7592456e-07 -5.2908964e-07 -0.0065580014 0 6950100 -0.0065580019 -0.0065580019 1.5357173e-07 4.1441411e-07 5.6614872e-07 -5.1984765e-07 -0.0065580019 0 6950200 -0.0065580023 -0.0065580023 1.5105782e-07 4.0740718e-07 5.565997e-07 -5.1083341e-07 -0.0065580023 0 6950300 -0.0065580028 -0.0065580028 1.4859783e-07 4.0056221e-07 5.4727115e-07 -5.0203988e-07 -0.0065580028 0 6950400 -0.0065580032 -0.0065580032 1.4619045e-07 3.9387469e-07 5.3815689e-07 -4.9346024e-07 -0.0065580032 0 6950500 -0.0065580036 -0.0065580036 1.4383443e-07 3.8734021e-07 5.2925097e-07 -4.850879e-07 -0.0065580036 0 6950600 -0.0065580041 -0.0065580041 1.4152854e-07 3.8095457e-07 5.2054761e-07 -4.7691656e-07 -0.0065580041 0 6950700 -0.0065580045 -0.0065580045 1.3927156e-07 3.7471363e-07 5.1204121e-07 -4.6894014e-07 -0.0065580045 0 6950800 -0.0065580049 -0.0065580049 1.3706234e-07 3.6861342e-07 5.0372633e-07 -4.6115272e-07 -0.0065580049 0 6950900 -0.0065580053 -0.0065580053 1.3489969e-07 3.6265006e-07 4.9559771e-07 -4.5354869e-07 -0.0065580053 0 6950971 -0.0065580056 -0.0065580056 1.3339188e-07 3.584971e-07 4.8993666e-07 -4.4825812e-07 -0.0065580056 0 Loop time of 44.0839 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655779640601 -0.00655800555953 -0.00655800556348 Force two-norm initial, final = 4.23312e-05 1.98852e-06 Force max component initial, final = 3.98907e-05 4.42464e-07 Final line search alpha, max atom move = 1 4.42464e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.708 | 39.708 | 39.708 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1794 | 1.1794 | 1.1794 | 0.0 | 2.68 Output | 0.019718 | 0.019718 | 0.019718 | 0.0 | 0.04 Modify | 0.07199 | 0.07199 | 0.07199 | 0.0 | 0.16 Other | | 3.105 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6950971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6950971 -0.0065546143 -0.0065546143 0.0045403542 -0.00396198 0.0023075546 0.015275488 -0.0065546143 0 6951000 -0.0065546279 -0.0065546279 7.2048117e-05 -0.0010629952 7.0232489e-05 0.0012089071 -0.0065546279 0 6951100 -0.0065546375 -0.0065546375 8.4241906e-07 3.655027e-06 5.4244165e-06 -6.5521864e-06 -0.0065546375 0 6951200 -0.0065546464 -0.0065546464 8.4267464e-07 5.3100832e-06 3.9997935e-06 -6.7818527e-06 -0.0065546464 0 6951300 -0.0065546549 -0.0065546549 8.4331615e-07 5.1639773e-06 3.8849707e-06 -6.5189995e-06 -0.0065546549 0 6951400 -0.006554663 -0.006554663 8.4241903e-07 5.0184524e-06 3.7778691e-06 -6.2690644e-06 -0.006554663 0 6951500 -0.0065546707 -0.0065546707 8.4013754e-07 4.8777253e-06 3.6741865e-06 -6.0314992e-06 -0.0065546707 0 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9.0732276e-07 6.9711502e-07 -8.6574261e-07 -0.0065548507 0 6959000 -0.0065548514 -0.0065548514 2.4222723e-07 8.9185473e-07 6.8531968e-07 -8.5049271e-07 -0.0065548514 0 6959100 -0.0065548522 -0.0065548522 2.3831345e-07 8.7676573e-07 6.738116e-07 -8.3563699e-07 -0.0065548522 0 6959200 -0.0065548529 -0.0065548529 2.3448813e-07 8.6204455e-07 6.6258234e-07 -8.211625e-07 -0.0065548529 0 6959300 -0.0065548537 -0.0065548537 2.3074913e-07 8.4768038e-07 6.5162377e-07 -8.0705676e-07 -0.0065548537 0 6959400 -0.0065548544 -0.0065548544 2.2709432e-07 8.3366273e-07 6.4092798e-07 -7.9330776e-07 -0.0065548544 0 6959500 -0.0065548551 -0.0065548551 2.2352163e-07 8.199815e-07 6.3048737e-07 -7.7990398e-07 -0.0065548551 0 6959600 -0.0065548558 -0.0065548558 2.2002902e-07 8.0662686e-07 6.2029452e-07 -7.6683434e-07 -0.0065548558 0 6959700 -0.0065548565 -0.0065548565 2.1661449e-07 7.9358935e-07 6.1034231e-07 -7.5408819e-07 -0.0065548565 0 6959800 -0.0065548571 -0.0065548571 2.132761e-07 7.8085978e-07 6.0062381e-07 -7.4165528e-07 -0.0065548571 0 6959900 -0.0065548578 -0.0065548578 2.1001197e-07 7.6842929e-07 5.9113232e-07 -7.2952571e-07 -0.0065548578 0 6960000 -0.0065548585 -0.0065548585 2.068202e-07 7.5628927e-07 5.8186136e-07 -7.1769002e-07 -0.0065548585 0 6960100 -0.0065548591 -0.0065548591 2.0369899e-07 7.444314e-07 5.7280464e-07 -7.0613906e-07 -0.0065548591 0 6960200 -0.0065548597 -0.0065548597 2.0064657e-07 7.3284763e-07 5.6395611e-07 -6.9486403e-07 -0.0065548597 0 6960300 -0.0065548604 -0.0065548604 1.9766121e-07 7.2153018e-07 5.5530987e-07 -6.8385643e-07 -0.0065548604 0 6960400 -0.006554861 -0.006554861 1.947412e-07 7.1047149e-07 5.468602e-07 -6.7310811e-07 -0.006554861 0 6960500 -0.0065548616 -0.0065548616 1.918849e-07 6.9966428e-07 5.3860163e-07 -6.626112e-07 -0.0065548616 0 6960600 -0.0065548622 -0.0065548622 1.8909069e-07 6.8910143e-07 5.3052875e-07 -6.5235811e-07 -0.0065548622 0 6960700 -0.0065548627 -0.0065548627 1.8635702e-07 6.7877614e-07 5.2263645e-07 -6.4234153e-07 -0.0065548627 0 6960800 -0.0065548633 -0.0065548633 1.8368232e-07 6.6868174e-07 5.1491965e-07 -6.3255442e-07 -0.0065548633 0 6960900 -0.0065548639 -0.0065548639 1.8106513e-07 6.5881182e-07 5.0737354e-07 -6.2298997e-07 -0.0065548639 0 6960971 -0.0065548643 -0.0065548643 1.7924104e-07 6.5193704e-07 5.0211683e-07 -6.1633075e-07 -0.0065548643 0 Loop time of 44.127 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655461427381 -0.00655486428748 -0.00655486429306 Force two-norm initial, final = 4.33082e-05 2.36284e-06 Force max component initial, final = 4.0355e-05 5.884e-07 Final line search alpha, max atom move = 1 5.884e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.82 | 39.82 | 39.82 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0288 | 1.0288 | 1.0288 | 0.0 | 2.33 Output | 0.044228 | 0.044228 | 0.044228 | 0.0 | 0.10 Modify | 0.071715 | 0.071715 | 0.071715 | 0.0 | 0.16 Other | | 3.162 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6960971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6960971 -0.0065517477 -0.0065517477 0.0042140944 -0.0037318738 0.0021105436 0.014263613 -0.0065517477 0 6961000 -0.0065517599 -0.0065517599 6.7480651e-05 -0.00098246638 6.2200603e-05 0.0011227077 -0.0065517599 0 6961100 -0.0065517691 -0.0065517691 1.0862965e-06 5.4466356e-06 4.7604997e-06 -6.9482459e-06 -0.0065517691 0 6961200 -0.0065517778 -0.0065517778 1.0779195e-06 6.8959931e-06 3.4542279e-06 -7.1164624e-06 -0.0065517778 0 6961300 -0.006551786 -0.006551786 1.0699265e-06 6.7026864e-06 3.3556296e-06 -6.8485365e-06 -0.006551786 0 6961400 -0.0065517939 -0.0065517939 1.0607773e-06 6.5121002e-06 3.2639064e-06 -6.5936748e-06 -0.0065517939 0 6961500 -0.0065518013 -0.0065518013 1.0506089e-06 6.3280012e-06 3.175095e-06 -6.3512695e-06 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6962500 -0.0065518595 -0.0065518595 9.1579063e-07 4.7952616e-06 2.4271812e-06 -4.475071e-06 -0.0065518595 0 6962600 -0.006551864 -0.006551864 9.0069251e-07 4.6685062e-06 2.3646615e-06 -4.3310902e-06 -0.006551864 0 6962700 -0.0065518684 -0.0065518684 8.855238e-07 4.545887e-06 2.3040867e-06 -4.1934022e-06 -0.0065518684 0 6962800 -0.0065518725 -0.0065518725 8.703236e-07 4.427254e-06 2.2453924e-06 -4.0616756e-06 -0.0065518725 0 6962900 -0.0065518765 -0.0065518765 8.5512711e-07 4.3124635e-06 2.1885166e-06 -3.9355987e-06 -0.0065518765 0 6963000 -0.0065518804 -0.0065518804 8.3996581e-07 4.2013769e-06 2.1333991e-06 -3.8148786e-06 -0.0065518804 0 6963100 -0.0065518841 -0.0065518841 8.248679e-07 4.0938614e-06 2.0799818e-06 -3.6992395e-06 -0.0065518841 0 6963200 -0.0065518877 -0.0065518877 8.0985852e-07 3.9897891e-06 2.0282083e-06 -3.5884219e-06 -0.0065518877 0 6963300 -0.0065518911 -0.0065518911 7.9496e-07 3.889037e-06 1.9780245e-06 -3.4821815e-06 -0.0065518911 0 6963400 -0.0065518945 -0.0065518945 7.8019211e-07 3.7914871e-06 1.9293775e-06 -3.3802882e-06 -0.0065518945 0 6963500 -0.0065518977 -0.0065518977 7.655723e-07 3.6970255e-06 1.8822167e-06 -3.2825253e-06 -0.0065518977 0 6963600 -0.0065519008 -0.0065519008 7.511159e-07 3.6055431e-06 1.8364928e-06 -3.1886882e-06 -0.0065519008 0 6963700 -0.0065519037 -0.0065519037 7.3683626e-07 3.5169347e-06 1.7921584e-06 -3.0985844e-06 -0.0065519037 0 6963800 -0.0065519066 -0.0065519066 7.2274499e-07 3.4310992e-06 1.7491676e-06 -3.0120319e-06 -0.0065519066 0 6963900 -0.0065519094 -0.0065519094 7.0885205e-07 3.3479393e-06 1.707476e-06 -2.9288591e-06 -0.0065519094 0 6964000 -0.0065519121 -0.0065519121 6.9516597e-07 3.2673613e-06 1.6670407e-06 -2.8489041e-06 -0.0065519121 0 6964100 -0.0065519148 -0.0065519148 6.816939e-07 3.1892751e-06 1.6278204e-06 -2.7720138e-06 -0.0065519148 0 6964200 -0.0065519173 -0.0065519173 6.6844179e-07 3.1135942e-06 1.5897749e-06 -2.6980438e-06 -0.0065519173 0 6964300 -0.0065519198 -0.0065519198 6.5541451e-07 3.040235e-06 1.5528657e-06 -2.6268572e-06 -0.0065519198 0 6964400 -0.0065519222 -0.0065519222 6.4261587e-07 2.9691172e-06 1.5170553e-06 -2.5583249e-06 -0.0065519222 0 6964500 -0.0065519245 -0.0065519245 6.3004885e-07 2.9001636e-06 1.4823077e-06 -2.4923247e-06 -0.0065519245 0 6964600 -0.0065519267 -0.0065519267 6.1771556e-07 2.8332996e-06 1.448588e-06 -2.4287409e-06 -0.0065519267 0 6964700 -0.0065519289 -0.0065519289 6.0561737e-07 2.7684536e-06 1.4158624e-06 -2.3674639e-06 -0.0065519289 0 6964800 -0.0065519311 -0.0065519311 5.9375502e-07 2.7055566e-06 1.3840986e-06 -2.3083901e-06 -0.0065519311 0 6964900 -0.0065519331 -0.0065519331 5.8212863e-07 2.6445421e-06 1.3532649e-06 -2.2514212e-06 -0.0065519331 0 6965000 -0.0065519351 -0.0065519351 5.7073779e-07 2.5853462e-06 1.3233312e-06 -2.196464e-06 -0.0065519351 0 6965100 -0.0065519371 -0.0065519371 5.5958158e-07 2.5279071e-06 1.294268e-06 -2.1434303e-06 -0.0065519371 0 6965200 -0.006551939 -0.006551939 5.4865872e-07 2.4721655e-06 1.266047e-06 -2.0922362e-06 -0.006551939 0 6965300 -0.0065519409 -0.0065519409 5.3796748e-07 2.4180641e-06 1.2386408e-06 -2.0428024e-06 -0.0065519409 0 6965400 -0.0065519427 -0.0065519427 5.2750583e-07 2.3655478e-06 1.212023e-06 -1.9950533e-06 -0.0065519427 0 6965500 -0.0065519445 -0.0065519445 5.1727144e-07 2.3145635e-06 1.1861682e-06 -1.9489173e-06 -0.0065519445 0 6965600 -0.0065519462 -0.0065519462 5.0726171e-07 2.26506e-06 1.1610515e-06 -1.9043264e-06 -0.0065519462 0 6965700 -0.0065519479 -0.0065519479 4.9747382e-07 2.216988e-06 1.1366493e-06 -1.8612158e-06 -0.0065519479 0 6965800 -0.0065519495 -0.0065519495 4.8790473e-07 2.1702999e-06 1.1129384e-06 -1.8195241e-06 -0.0065519495 0 6965900 -0.0065519512 -0.0065519512 4.7855126e-07 2.1249499e-06 1.0898967e-06 -1.7791928e-06 -0.0065519512 0 6966000 -0.0065519527 -0.0065519527 4.6941006e-07 2.0808937e-06 1.0675027e-06 -1.7401662e-06 -0.0065519527 0 6966100 -0.0065519543 -0.0065519543 4.6047768e-07 2.0380888e-06 1.0457356e-06 -1.7023914e-06 -0.0065519543 0 6966200 -0.0065519558 -0.0065519558 4.5175054e-07 1.9964942e-06 1.0245755e-06 -1.665818e-06 -0.0065519558 0 6966300 -0.0065519572 -0.0065519572 4.4322501e-07 1.9560701e-06 1.0040029e-06 -1.630398e-06 -0.0065519572 0 6966400 -0.0065519587 -0.0065519587 4.3489736e-07 1.9167785e-06 9.8399917e-07 -1.5960855e-06 -0.0065519587 0 6966500 -0.0065519601 -0.0065519601 4.2676382e-07 1.8785824e-06 9.6454627e-07 -1.5628372e-06 -0.0065519601 0 6966600 -0.0065519615 -0.0065519615 4.188206e-07 1.8414463e-06 9.4562672e-07 -1.5306112e-06 -0.0065519615 0 6966700 -0.0065519628 -0.0065519628 4.1106386e-07 1.805336e-06 9.2722367e-07 -1.4993681e-06 -0.0065519628 0 6966800 -0.0065519642 -0.0065519642 4.0348977e-07 1.7702184e-06 9.0932083e-07 -1.4690699e-06 -0.0065519642 0 6966900 -0.0065519655 -0.0065519655 3.9609448e-07 1.7360616e-06 8.9190248e-07 -1.4396807e-06 -0.0065519655 0 6967000 -0.0065519668 -0.0065519668 3.8887413e-07 1.7028348e-06 8.7495339e-07 -1.4111658e-06 -0.0065519668 0 6967100 -0.006551968 -0.006551968 3.8182494e-07 1.6705084e-06 8.5845889e-07 -1.3834924e-06 -0.006551968 0 6967200 -0.0065519692 -0.0065519692 3.7494306e-07 1.6390536e-06 8.4240475e-07 -1.3566291e-06 -0.0065519692 0 6967300 -0.0065519704 -0.0065519704 3.6822474e-07 1.6084427e-06 8.2677728e-07 -1.3305458e-06 -0.0065519704 0 6967400 -0.0065519716 -0.0065519716 3.6166623e-07 1.5786492e-06 8.1156322e-07 -1.3052138e-06 -0.0065519716 0 6967500 -0.0065519728 -0.0065519728 3.5526383e-07 1.5496472e-06 7.9674975e-07 -1.2806055e-06 -0.0065519728 0 6967600 -0.0065519739 -0.0065519739 3.4901388e-07 1.5214119e-06 7.823245e-07 -1.2566948e-06 -0.0065519739 0 6967700 -0.0065519751 -0.0065519751 3.4291275e-07 1.4939192e-06 7.6827548e-07 -1.2334564e-06 -0.0065519751 0 6967800 -0.0065519762 -0.0065519762 3.3695691e-07 1.4671459e-06 7.5459114e-07 -1.2108663e-06 -0.0065519762 0 6967900 -0.0065519773 -0.0065519773 3.3114282e-07 1.4410696e-06 7.4126029e-07 -1.1889014e-06 -0.0065519773 0 6968000 -0.0065519783 -0.0065519783 3.2546705e-07 1.4156688e-06 7.2827214e-07 -1.1675397e-06 -0.0065519783 0 6968100 -0.0065519794 -0.0065519794 3.1992619e-07 1.3909224e-06 7.1561622e-07 -1.1467601e-06 -0.0065519794 0 6968200 -0.0065519804 -0.0065519804 3.145169e-07 1.3668104e-06 7.0328243e-07 -1.1265422e-06 -0.0065519804 0 6968300 -0.0065519814 -0.0065519814 3.092359e-07 1.3433133e-06 6.9126101e-07 -1.1068666e-06 -0.0065519814 0 6968400 -0.0065519824 -0.0065519824 3.0408e-07 1.3204122e-06 6.7954252e-07 -1.0877147e-06 -0.0065519824 0 6968500 -0.0065519834 -0.0065519834 2.9904603e-07 1.2980889e-06 6.6811782e-07 -1.0690686e-06 -0.0065519834 0 6968600 -0.0065519844 -0.0065519844 2.9413092e-07 1.2763259e-06 6.569781e-07 -1.0509113e-06 -0.0065519844 0 6968700 -0.0065519853 -0.0065519853 2.8933163e-07 1.2551062e-06 6.4611481e-07 -1.0332261e-06 -0.0065519853 0 6968800 -0.0065519863 -0.0065519863 2.8464521e-07 1.2344134e-06 6.355197e-07 -1.0159975e-06 -0.0065519863 0 6968900 -0.0065519872 -0.0065519872 2.8006876e-07 1.2142316e-06 6.2518476e-07 -9.9921005e-07 -0.0065519872 0 6969000 -0.0065519881 -0.0065519881 2.7559945e-07 1.1945454e-06 6.151023e-07 -9.8284937e-07 -0.0065519881 0 6969100 -0.006551989 -0.006551989 2.7123454e-07 1.1753402e-06 6.0526485e-07 -9.6690139e-07 -0.006551989 0 6969200 -0.0065519899 -0.0065519899 2.6697128e-07 1.1566014e-06 5.9566515e-07 -9.5135272e-07 -0.0065519899 0 6969300 -0.0065519907 -0.0065519907 2.6280707e-07 1.1383154e-06 5.8629623e-07 -9.3619041e-07 -0.0065519907 0 6969400 -0.0065519916 -0.0065519916 2.5873933e-07 1.1204687e-06 5.7715133e-07 -9.2140202e-07 -0.0065519916 0 6969500 -0.0065519924 -0.0065519924 2.5476552e-07 1.1030483e-06 5.682239e-07 -9.0697561e-07 -0.0065519924 0 6969600 -0.0065519933 -0.0065519933 2.5088322e-07 1.0860417e-06 5.5950761e-07 -8.928997e-07 -0.0065519933 0 6969700 -0.0065519941 -0.0065519941 2.4709002e-07 1.0694369e-06 5.5099635e-07 -8.7916321e-07 -0.0065519941 0 6969800 -0.0065519949 -0.0065519949 2.4338358e-07 1.0532221e-06 5.4268415e-07 -8.6575552e-07 -0.0065519949 0 6969900 -0.0065519957 -0.0065519957 2.3976164e-07 1.037386e-06 5.345653e-07 -8.5266638e-07 -0.0065519957 0 6970000 -0.0065519965 -0.0065519965 2.3622197e-07 1.0219176e-06 5.2663424e-07 -8.3988591e-07 -0.0065519965 0 6970100 -0.0065519973 -0.0065519973 2.3276242e-07 1.0068063e-06 5.188856e-07 -8.2740463e-07 -0.0065519973 0 6970200 -0.006551998 -0.006551998 2.2938088e-07 9.9204185e-07 5.1131417e-07 -8.1521337e-07 -0.006551998 0 6970300 -0.0065519988 -0.0065519988 2.2607531e-07 9.7761434e-07 5.0391493e-07 -8.0330334e-07 -0.0065519988 0 6970400 -0.0065519995 -0.0065519995 2.228437e-07 9.6351415e-07 4.9668297e-07 -7.9166603e-07 -0.0065519995 0 6970500 -0.0065520003 -0.0065520003 2.196841e-07 9.4973198e-07 4.8961359e-07 -7.8029326e-07 -0.0065520003 0 6970600 -0.006552001 -0.006552001 2.1659464e-07 9.3625884e-07 4.8270222e-07 -7.6917713e-07 -0.006552001 0 6970700 -0.0065520017 -0.0065520017 2.1357346e-07 9.23086e-07 4.7594441e-07 -7.5831003e-07 -0.0065520017 0 6970800 -0.0065520024 -0.0065520024 2.1061879e-07 9.1020505e-07 4.6933591e-07 -7.476846e-07 -0.0065520024 0 6970900 -0.0065520031 -0.0065520031 2.0772885e-07 8.9760779e-07 4.6287252e-07 -7.3729377e-07 -0.0065520031 0 6970971 -0.0065520036 -0.0065520036 2.0571537e-07 8.8883163e-07 4.5836943e-07 -7.3005495e-07 -0.0065520036 0 Loop time of 44.1994 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655174773041 -0.00655200362333 -0.00655200363023 Force two-norm initial, final = 4.05733e-05 2.62573e-06 Force max component initial, final = 3.76933e-05 6.58722e-07 Final line search alpha, max atom move = 1 6.58722e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.875 | 39.875 | 39.875 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1184 | 1.1184 | 1.1184 | 0.0 | 2.53 Output | 0.019679 | 0.019679 | 0.019679 | 0.0 | 0.04 Modify | 0.03129 | 0.03129 | 0.03129 | 0.0 | 0.07 Other | | 3.155 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6970971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6970971 -0.0065489303 -0.0065489303 0.004251025 -0.0026998896 0.0020001803 0.013452784 -0.0065489303 0 6971000 -0.0065489406 -0.0065489406 6.8297938e-05 -0.00082737495 3.2046111e-06 0.0010290641 -0.0065489406 0 6971100 -0.0065489487 -0.0065489487 1.2496056e-06 6.5012457e-06 3.8729185e-06 -6.6253473e-06 -0.0065489487 0 6971200 -0.0065489563 -0.0065489563 1.2326941e-06 7.6063816e-06 2.8600773e-06 -6.7683766e-06 -0.0065489563 0 6971300 -0.0065489636 -0.0065489636 1.2163321e-06 7.3938832e-06 2.7800046e-06 -6.5248915e-06 -0.0065489636 0 6971400 -0.0065489705 -0.0065489705 1.1993544e-06 7.1856279e-06 2.7054098e-06 -6.2929746e-06 -0.0065489705 0 6971500 -0.0065489771 -0.0065489771 1.1818618e-06 6.9845145e-06 2.6331559e-06 -6.0720848e-06 -0.0065489771 0 6971600 -0.0065489834 -0.0065489834 1.1639463e-06 6.7902786e-06 2.5631602e-06 -5.8616e-06 -0.0065489834 0 6971700 -0.0065489894 -0.0065489894 1.1456908e-06 6.6026589e-06 2.495351e-06 -5.6609375e-06 -0.0065489894 0 6971800 -0.0065489952 -0.0065489952 1.1271706e-06 6.4214047e-06 2.4296586e-06 -5.4695514e-06 -0.0065489952 0 6971900 -0.0065490007 -0.0065490007 1.1084537e-06 6.2462758e-06 2.3660151e-06 -5.2869298e-06 -0.0065490007 0 6972000 -0.006549006 -0.006549006 1.0896012e-06 6.0770417e-06 2.3043549e-06 -5.1125929e-06 -0.006549006 0 6972100 -0.0065490111 -0.0065490111 1.0706684e-06 5.9134816e-06 2.244614e-06 -4.9460903e-06 -0.0065490111 0 6972200 -0.006549016 -0.006549016 1.0517048e-06 5.7553835e-06 2.1867305e-06 -4.7869996e-06 -0.006549016 0 6972300 -0.0065490206 -0.0065490206 1.0327548e-06 5.6025441e-06 2.1306442e-06 -4.6349241e-06 -0.0065490206 0 6972400 -0.0065490251 -0.0065490251 1.0138581e-06 5.4547684e-06 2.076297e-06 -4.4894911e-06 -0.0065490251 0 6972500 -0.0065490294 -0.0065490294 9.9505031e-07 5.3118691e-06 2.0236323e-06 -4.3503505e-06 -0.0065490294 0 6972600 -0.0065490336 -0.0065490336 9.763629e-07 5.1736667e-06 1.9725954e-06 -4.2171734e-06 -0.0065490336 0 6972700 -0.0065490376 -0.0065490376 9.5782386e-07 5.0399885e-06 1.9231332e-06 -4.0896502e-06 -0.0065490376 0 6972800 -0.0065490414 -0.0065490414 9.3945787e-07 4.9106691e-06 1.8751944e-06 -3.9674898e-06 -0.0065490414 0 6972900 -0.0065490452 -0.0065490452 9.2128667e-07 4.7855493e-06 1.8287291e-06 -3.8504184e-06 -0.0065490452 0 6973000 -0.0065490487 -0.0065490487 9.0332924e-07 4.6644765e-06 1.7836892e-06 -3.738178e-06 -0.0065490487 0 6973100 -0.0065490522 -0.0065490522 8.856021e-07 4.5473039e-06 1.7400281e-06 -3.6305257e-06 -0.0065490522 0 6973200 -0.0065490556 -0.0065490556 8.6811954e-07 4.4338907e-06 1.6977006e-06 -3.5272327e-06 -0.0065490556 0 6973300 -0.0065490588 -0.0065490588 8.5089373e-07 4.3241013e-06 1.656663e-06 -3.4280832e-06 -0.0065490588 0 6973400 -0.0065490619 -0.0065490619 8.3393505e-07 4.2178059e-06 1.6168731e-06 -3.3328738e-06 -0.0065490619 0 6973500 -0.006549065 -0.006549065 8.1725213e-07 4.1148791e-06 1.5782898e-06 -3.2414126e-06 -0.006549065 0 6973600 -0.0065490679 -0.0065490679 8.0085207e-07 4.015201e-06 1.5408738e-06 -3.1535186e-06 -0.0065490679 0 6973700 -0.0065490707 -0.0065490707 7.8474062e-07 3.9186559e-06 1.5045867e-06 -3.0690207e-06 -0.0065490707 0 6973800 -0.0065490735 -0.0065490735 7.6892221e-07 3.8251328e-06 1.4693915e-06 -2.9877576e-06 -0.0065490735 0 6973900 -0.0065490762 -0.0065490762 7.5340017e-07 3.7345247e-06 1.4352524e-06 -2.9095766e-06 -0.0065490762 0 6974000 -0.0065490788 -0.0065490788 7.3817681e-07 3.6467292e-06 1.4021348e-06 -2.8343336e-06 -0.0065490788 0 6974100 -0.0065490813 -0.0065490813 7.2325349e-07 3.5616472e-06 1.3700054e-06 -2.7618921e-06 -0.0065490813 0 6974200 -0.0065490838 -0.0065490838 7.0863076e-07 3.4791839e-06 1.3388316e-06 -2.6921233e-06 -0.0065490838 0 6974300 -0.0065490862 -0.0065490862 6.9430842e-07 3.3992478e-06 1.3085824e-06 -2.624905e-06 -0.0065490862 0 6974400 -0.0065490885 -0.0065490885 6.8028558e-07 3.321751e-06 1.2792274e-06 -2.5601217e-06 -0.0065490885 0 6974500 -0.0065490908 -0.0065490908 6.6656081e-07 3.2466088e-06 1.2507376e-06 -2.4976639e-06 -0.0065490908 0 6974600 -0.006549093 -0.006549093 6.5313211e-07 3.1737397e-06 1.2230846e-06 -2.437428e-06 -0.006549093 0 6974700 -0.0065490952 -0.0065490952 6.39997e-07 3.1030655e-06 1.1962411e-06 -2.3793156e-06 -0.0065490952 0 6974800 -0.0065490973 -0.0065490973 6.2715265e-07 3.0345106e-06 1.1701809e-06 -2.3232336e-06 -0.0065490973 0 6974900 -0.0065490993 -0.0065490993 6.1459581e-07 2.9680025e-06 1.1448785e-06 -2.2690935e-06 -0.0065490993 0 6975000 -0.0065491013 -0.0065491013 6.0232293e-07 2.9034712e-06 1.1203092e-06 -2.2168116e-06 -0.0065491013 0 6975100 -0.0065491033 -0.0065491033 5.9033018e-07 2.8408493e-06 1.0964493e-06 -2.166308e-06 -0.0065491033 0 6975200 -0.0065491052 -0.0065491052 5.7861351e-07 2.7800721e-06 1.0732757e-06 -2.1175074e-06 -0.0065491052 0 6975300 -0.0065491071 -0.0065491071 5.6716864e-07 2.7210772e-06 1.0507664e-06 -2.0703377e-06 -0.0065491071 0 6975400 -0.0065491089 -0.0065491089 5.5599115e-07 2.6638043e-06 1.0288999e-06 -2.0247308e-06 -0.0065491089 0 6975500 -0.0065491107 -0.0065491107 5.4507643e-07 2.6081956e-06 1.0076553e-06 -1.9806216e-06 -0.0065491107 0 6975600 -0.0065491125 -0.0065491125 5.3441982e-07 2.5541952e-06 9.8701282e-07 -1.9379486e-06 -0.0065491125 0 6975700 -0.0065491142 -0.0065491142 5.240165e-07 2.5017495e-06 9.6695296e-07 -1.8966529e-06 -0.0065491142 0 6975800 -0.0065491159 -0.0065491159 5.1386162e-07 2.4508065e-06 9.4745707e-07 -1.8566787e-06 -0.0065491159 0 6975900 -0.0065491175 -0.0065491175 5.0395026e-07 2.4013164e-06 9.285071e-07 -1.8179727e-06 -0.0065491175 0 6976000 -0.0065491191 -0.0065491191 4.9427745e-07 2.3532311e-06 9.100856e-07 -1.7804843e-06 -0.0065491191 0 6976100 -0.0065491207 -0.0065491207 4.8483822e-07 2.3065041e-06 8.921757e-07 -1.7441651e-06 -0.0065491207 0 6976200 -0.0065491223 -0.0065491223 4.756276e-07 2.2610909e-06 8.7476114e-07 -1.7089692e-06 -0.0065491223 0 6976300 -0.0065491238 -0.0065491238 4.666406e-07 2.2169482e-06 8.5782617e-07 -1.6748525e-06 -0.0065491238 0 6976400 -0.0065491253 -0.0065491253 4.5787226e-07 2.1740346e-06 8.4135559e-07 -1.6417734e-06 -0.0065491253 0 6976500 -0.0065491268 -0.0065491268 4.4931765e-07 2.13231e-06 8.2533471e-07 -1.6096917e-06 -0.0065491268 0 6976600 -0.0065491282 -0.0065491282 4.4097186e-07 2.0917357e-06 8.0974934e-07 -1.5785695e-06 -0.0065491282 0 6976700 -0.0065491296 -0.0065491296 4.3283003e-07 2.0522746e-06 7.9458574e-07 -1.5483702e-06 -0.0065491296 0 6976800 -0.006549131 -0.006549131 4.2488736e-07 2.0138906e-06 7.7983069e-07 -1.5190592e-06 -0.006549131 0 6976900 -0.0065491324 -0.0065491324 4.1713911e-07 1.9765492e-06 7.6547136e-07 -1.4906032e-06 -0.0065491324 0 6977000 -0.0065491338 -0.0065491338 4.0958057e-07 1.9402168e-06 7.5149538e-07 -1.4629705e-06 -0.0065491338 0 6977100 -0.0065491351 -0.0065491351 4.0220713e-07 1.9048614e-06 7.378908e-07 -1.4361308e-06 -0.0065491351 0 6977200 -0.0065491364 -0.0065491364 3.9501422e-07 1.8704516e-06 7.2464606e-07 -1.410055e-06 -0.0065491364 0 6977300 -0.0065491377 -0.0065491377 3.8799738e-07 1.8369575e-06 7.1174997e-07 -1.3847153e-06 -0.0065491377 0 6977400 -0.0065491389 -0.0065491389 3.8115219e-07 1.8043501e-06 6.9919175e-07 -1.3600853e-06 -0.0065491389 0 6977500 -0.0065491402 -0.0065491402 3.7447433e-07 1.7726014e-06 6.8696097e-07 -1.3361394e-06 -0.0065491402 0 6977600 -0.0065491414 -0.0065491414 3.6795955e-07 1.7416845e-06 6.7504753e-07 -1.3128534e-06 -0.0065491414 0 6977700 -0.0065491426 -0.0065491426 3.6160369e-07 1.7115733e-06 6.6344168e-07 -1.2902039e-06 -0.0065491426 0 6977800 -0.0065491438 -0.0065491438 3.5540266e-07 1.6822425e-06 6.5213403e-07 -1.2681686e-06 -0.0065491438 0 6977900 -0.006549145 -0.006549145 3.4935247e-07 1.653668e-06 6.4111542e-07 -1.246726e-06 -0.006549145 0 6978000 -0.0065491461 -0.0065491461 3.434492e-07 1.6258263e-06 6.3037708e-07 -1.2258557e-06 -0.0065491461 0 6978100 -0.0065491473 -0.0065491473 3.3768904e-07 1.5986947e-06 6.1991049e-07 -1.205538e-06 -0.0065491473 0 6978200 -0.0065491484 -0.0065491484 3.3206822e-07 1.5722513e-06 6.0970739e-07 -1.185754e-06 -0.0065491484 0 6978300 -0.0065491495 -0.0065491495 3.2658309e-07 1.546475e-06 5.9975985e-07 -1.1664856e-06 -0.0065491495 0 6978400 -0.0065491506 -0.0065491506 3.2123007e-07 1.5213455e-06 5.9006016e-07 -1.1477155e-06 -0.0065491506 0 6978500 -0.0065491517 -0.0065491517 3.1600569e-07 1.496843e-06 5.8060089e-07 -1.1294268e-06 -0.0065491517 0 6978600 -0.0065491527 -0.0065491527 3.1090653e-07 1.4729484e-06 5.7137485e-07 -1.1116037e-06 -0.0065491527 0 6978700 -0.0065491538 -0.0065491538 3.0592924e-07 1.4496434e-06 5.6237503e-07 -1.0942307e-06 -0.0065491538 0 6978800 -0.0065491548 -0.0065491548 3.010706e-07 1.4269102e-06 5.5359475e-07 -1.0772931e-06 -0.0065491548 0 6978900 -0.0065491558 -0.0065491558 2.9632746e-07 1.4047315e-06 5.4502749e-07 -1.0607766e-06 -0.0065491558 0 6979000 -0.0065491568 -0.0065491568 2.916967e-07 1.3830908e-06 5.3666694e-07 -1.0446677e-06 -0.0065491568 0 6979100 -0.0065491578 -0.0065491578 2.8717533e-07 1.3619721e-06 5.28507e-07 -1.0289531e-06 -0.0065491578 0 6979200 -0.0065491588 -0.0065491588 2.8276041e-07 1.3413598e-06 5.2054179e-07 -1.0136204e-06 -0.0065491588 0 6979300 -0.0065491598 -0.0065491598 2.784491e-07 1.3212389e-06 5.127656e-07 -9.9865721e-07 -0.0065491598 0 6979400 -0.0065491607 -0.0065491607 2.7423862e-07 1.301595e-06 5.0517292e-07 -9.8405202e-07 -0.0065491607 0 6979500 -0.0065491617 -0.0065491617 2.7012625e-07 1.2824139e-06 4.9775841e-07 -9.6979354e-07 -0.0065491617 0 6979600 -0.0065491626 -0.0065491626 2.6610937e-07 1.2636822e-06 4.9051691e-07 -9.5587097e-07 -0.0065491626 0 6979700 -0.0065491635 -0.0065491635 2.621854e-07 1.2453867e-06 4.8344341e-07 -9.4227386e-07 -0.0065491635 0 6979800 -0.0065491644 -0.0065491644 2.5835185e-07 1.2275147e-06 4.7653308e-07 -9.2899223e-07 -0.0065491644 0 6979900 -0.0065491653 -0.0065491653 2.5460629e-07 1.210054e-06 4.6978123e-07 -9.1601638e-07 -0.0065491653 0 6980000 -0.0065491662 -0.0065491662 2.5094636e-07 1.1929928e-06 4.6318334e-07 -9.0333702e-07 -0.0065491662 0 6980100 -0.0065491671 -0.0065491671 2.4736975e-07 1.1763194e-06 4.5673501e-07 -8.9094518e-07 -0.0065491671 0 6980200 -0.006549168 -0.006549168 2.4387423e-07 1.1600229e-06 4.50432e-07 -8.7883222e-07 -0.006549168 0 6980300 -0.0065491688 -0.0065491688 2.4045763e-07 1.1440925e-06 4.4427019e-07 -8.669898e-07 -0.0065491688 0 6980400 -0.0065491697 -0.0065491697 2.3711782e-07 1.1285177e-06 4.3824562e-07 -8.5540989e-07 -0.0065491697 0 6980500 -0.0065491705 -0.0065491705 2.3385277e-07 1.1132886e-06 4.3235442e-07 -8.4408473e-07 -0.0065491705 0 6980600 -0.0065491713 -0.0065491713 2.3066046e-07 1.0983954e-06 4.2659286e-07 -8.3300685e-07 -0.0065491713 0 6980700 -0.0065491722 -0.0065491722 2.2753894e-07 1.0838286e-06 4.2095733e-07 -8.2216905e-07 -0.0065491722 0 6980800 -0.006549173 -0.006549173 2.2448634e-07 1.0695791e-06 4.1544432e-07 -8.1156436e-07 -0.006549173 0 6980900 -0.0065491738 -0.0065491738 2.2150081e-07 1.0556381e-06 4.1005044e-07 -8.0118608e-07 -0.0065491738 0 6980971 -0.0065491743 -0.0065491743 2.1942082e-07 1.0459225e-06 4.062913e-07 -7.9395135e-07 -0.0065491743 0 Loop time of 44.0822 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654893026388 -0.00654917433123 -0.00654917433915 Force two-norm initial, final = 3.77934e-05 2.81329e-06 Force max component initial, final = 3.5561e-05 6.91512e-07 Final line search alpha, max atom move = 1 6.91512e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.694 | 39.694 | 39.694 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0838 | 1.0838 | 1.0838 | 0.0 | 2.46 Output | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.09 Modify | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.02 Other | | 3.254 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6980971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6980971 -0.0065468509 -0.0065468509 0.0032347768 -0.0028200942 0.0014237242 0.011100701 -0.0065468509 0 6981000 -0.0065468583 -0.0065468583 5.2605051e-05 -0.00072940003 1.6787228e-05 0.00087042796 -0.0065468583 0 6981100 -0.0065468643 -0.0065468643 1.2728606e-06 6.2142673e-06 3.1106135e-06 -5.5062989e-06 -0.0065468643 0 6981200 -0.00654687 -0.00654687 1.2497686e-06 7.1867565e-06 2.2007809e-06 -5.6382317e-06 -0.00654687 0 6981300 -0.0065468755 -0.0065468755 1.2274761e-06 6.9910518e-06 2.1402273e-06 -5.4488509e-06 -0.0065468755 0 6981400 -0.0065468807 -0.0065468807 1.2051448e-06 6.7992555e-06 2.0842302e-06 -5.2680514e-06 -0.0065468807 0 6981500 -0.0065468856 -0.0065468856 1.1828287e-06 6.6139598e-06 2.0299713e-06 -5.0954448e-06 -0.0065468856 0 6981600 -0.0065468904 -0.0065468904 1.1605761e-06 6.4349267e-06 1.9773884e-06 -4.9305868e-06 -0.0065468904 0 6981700 -0.006546895 -0.006546895 1.1384297e-06 6.2619204e-06 1.9264291e-06 -4.7730603e-06 -0.006546895 0 6981800 -0.0065468994 -0.0065468994 1.1164277e-06 6.0947151e-06 1.8770419e-06 -4.6224738e-06 -0.0065468994 0 6981900 -0.0065469037 -0.0065469037 1.0946039e-06 5.9330939e-06 1.8291771e-06 -4.4784594e-06 -0.0065469037 0 6982000 -0.0065469077 -0.0065469077 1.0729879e-06 5.7768489e-06 1.7827865e-06 -4.3406715e-06 -0.0065469077 0 6982100 -0.0065469117 -0.0065469117 1.0516061e-06 5.6257805e-06 1.7378229e-06 -4.2087852e-06 -0.0065469117 0 6982200 -0.0065469154 -0.0065469154 1.0304811e-06 5.4796974e-06 1.6942409e-06 -4.0824949e-06 -0.0065469154 0 6982300 -0.0065469191 -0.0065469191 1.009633e-06 5.3384156e-06 1.6519962e-06 -3.961513e-06 -0.0065469191 0 6982400 -0.0065469226 -0.0065469226 9.8907863e-07 5.2017589e-06 1.6110459e-06 -3.8455689e-06 -0.0065469226 0 6982500 -0.006546926 -0.006546926 9.6883276e-07 5.0695578e-06 1.5713484e-06 -3.7344079e-06 -0.006546926 0 6982600 -0.0065469293 -0.0065469293 9.4890771e-07 4.9416498e-06 1.5328632e-06 -3.6277899e-06 -0.0065469293 0 6982700 -0.0065469324 -0.0065469324 9.2931375e-07 4.8178786e-06 1.4955513e-06 -3.5254887e-06 -0.0065469324 0 6982800 -0.0065469355 -0.0065469355 9.1005934e-07 4.6980943e-06 1.4593749e-06 -3.4272911e-06 -0.0065469355 0 6982900 -0.0065469385 -0.0065469385 8.9115122e-07 4.5821526e-06 1.4242971e-06 -3.3329961e-06 -0.0065469385 0 6983000 -0.0065469414 -0.0065469414 8.7259464e-07 4.4699153e-06 1.3902824e-06 -3.2424138e-06 -0.0065469414 0 6983100 -0.0065469442 -0.0065469442 8.5439342e-07 4.3612492e-06 1.3572964e-06 -3.1553653e-06 -0.0065469442 0 6983200 -0.0065469469 -0.0065469469 8.3655022e-07 4.2560264e-06 1.3253056e-06 -3.0716814e-06 -0.0065469469 0 6983300 -0.0065469495 -0.0065469495 8.1906654e-07 4.1541242e-06 1.2942779e-06 -2.9912025e-06 -0.0065469495 0 6983400 -0.0065469521 -0.0065469521 8.0194287e-07 4.0554243e-06 1.2641819e-06 -2.9137776e-06 -0.0065469521 0 6983500 -0.0065469546 -0.0065469546 7.8517884e-07 3.9598132e-06 1.2349874e-06 -2.8392641e-06 -0.0065469546 0 6983600 -0.006546957 -0.006546957 7.6877328e-07 3.8671816e-06 1.2066651e-06 -2.7675269e-06 -0.006546957 0 6983700 -0.0065469594 -0.0065469594 7.5272427e-07 3.7774246e-06 1.1791868e-06 -2.6984386e-06 -0.0065469594 0 6983800 -0.0065469617 -0.0065469617 7.370293e-07 3.6904412e-06 1.1525249e-06 -2.6318782e-06 -0.0065469617 0 6983900 -0.0065469639 -0.0065469639 7.2168528e-07 3.6061342e-06 1.126653e-06 -2.5677313e-06 -0.0065469639 0 6984000 -0.0065469661 -0.0065469661 7.0668864e-07 3.5244101e-06 1.1015455e-06 -2.5058896e-06 -0.0065469661 0 6984100 -0.0065469682 -0.0065469682 6.9203536e-07 3.445179e-06 1.0771775e-06 -2.4462504e-06 -0.0065469682 0 6984200 -0.0065469703 -0.0065469703 6.7772106e-07 3.3683545e-06 1.0535251e-06 -2.3887164e-06 -0.0065469703 0 6984300 -0.0065469723 -0.0065469723 6.6374102e-07 3.2938532e-06 1.0305651e-06 -2.3331952e-06 -0.0065469723 0 6984400 -0.0065469743 -0.0065469743 6.5009025e-07 3.221595e-06 1.0082751e-06 -2.2795993e-06 -0.0065469743 0 6984500 -0.0065469763 -0.0065469763 6.3676353e-07 3.1515028e-06 9.866334e-07 -2.2278456e-06 -0.0065469763 0 6984600 -0.0065469782 -0.0065469782 6.2375541e-07 3.0835024e-06 9.6561906e-07 -2.1778552e-06 -0.0065469782 0 6984700 -0.00654698 -0.00654698 6.110603e-07 3.0175222e-06 9.4521183e-07 -2.1295531e-06 -0.00654698 0 6984800 -0.0065469818 -0.0065469818 5.9867247e-07 2.9534934e-06 9.2539211e-07 -2.0828681e-06 -0.0065469818 0 6984900 -0.0065469836 -0.0065469836 5.8658606e-07 2.8913498e-06 9.0614097e-07 -2.0377326e-06 -0.0065469836 0 6985000 -0.0065469854 -0.0065469854 5.7479515e-07 2.8310276e-06 8.8744014e-07 -1.9940823e-06 -0.0065469854 0 6985100 -0.0065469871 -0.0065469871 5.6329377e-07 2.7724652e-06 8.6927192e-07 -1.9518558e-06 -0.0065469871 0 6985200 -0.0065469888 -0.0065469888 5.5207587e-07 2.7156034e-06 8.516192e-07 -1.910995e-06 -0.0065469888 0 6985300 -0.0065469904 -0.0065469904 5.4113543e-07 2.6603852e-06 8.344655e-07 -1.8714444e-06 -0.0065469904 0 6985400 -0.006546992 -0.006546992 5.3046639e-07 2.6067556e-06 8.1779482e-07 -1.8331513e-06 -0.006546992 0 6985500 -0.0065469936 -0.0065469936 5.2006272e-07 2.5546617e-06 8.0159175e-07 -1.7960653e-06 -0.0065469936 0 6985600 -0.0065469952 -0.0065469952 5.0991841e-07 2.5040524e-06 7.8584136e-07 -1.7601386e-06 -0.0065469952 0 6985700 -0.0065469967 -0.0065469967 5.0002748e-07 2.4548786e-06 7.7052925e-07 -1.7253254e-06 -0.0065469967 0 6985800 -0.0065469982 -0.0065469982 4.90384e-07 2.4070928e-06 7.5564149e-07 -1.6915823e-06 -0.0065469982 0 6985900 -0.0065469997 -0.0065469997 4.809821e-07 2.3606493e-06 7.411646e-07 -1.6588676e-06 -0.0065469997 0 6986000 -0.0065470011 -0.0065470011 4.7181597e-07 2.3155042e-06 7.2708558e-07 -1.6271418e-06 -0.0065470011 0 6986100 -0.0065470026 -0.0065470026 4.6287988e-07 2.2716148e-06 7.1339187e-07 -1.596367e-06 -0.0065470026 0 6986200 -0.006547004 -0.006547004 4.5416817e-07 2.2289403e-06 7.000713e-07 -1.5665071e-06 -0.006547004 0 6986300 -0.0065470054 -0.0065470054 4.4567525e-07 2.1874412e-06 6.8711212e-07 -1.5375276e-06 -0.0065470054 0 6986400 -0.0065470067 -0.0065470067 4.3739565e-07 2.1470794e-06 6.7450299e-07 -1.5093955e-06 -0.0065470067 0 6986500 -0.0065470081 -0.0065470081 4.2932396e-07 2.1078182e-06 6.6223294e-07 -1.4820792e-06 -0.0065470081 0 6986600 -0.0065470094 -0.0065470094 4.2145489e-07 2.0696221e-06 6.5029136e-07 -1.4555487e-06 -0.0065470094 0 6986700 -0.0065470107 -0.0065470107 4.1378323e-07 2.0324569e-06 6.38668e-07 -1.4297752e-06 -0.0065470107 0 6986800 -0.006547012 -0.006547012 4.0630385e-07 1.9962897e-06 6.2735295e-07 -1.4047311e-06 -0.006547012 0 6986900 -0.0065470132 -0.0065470132 3.9901179e-07 1.9610887e-06 6.1633665e-07 -1.38039e-06 -0.0065470132 0 6987000 -0.0065470145 -0.0065470145 3.9190211e-07 1.9268231e-06 6.0560982e-07 -1.3567266e-06 -0.0065470145 0 6987100 -0.0065470157 -0.0065470157 3.8497002e-07 1.8934634e-06 5.9516353e-07 -1.3337168e-06 -0.0065470157 0 6987200 -0.0065470169 -0.0065470169 3.7821083e-07 1.8609808e-06 5.8498912e-07 -1.3113375e-06 -0.0065470169 0 6987300 -0.0065470181 -0.0065470181 3.7161995e-07 1.829348e-06 5.7507823e-07 -1.2895664e-06 -0.0065470181 0 6987400 -0.0065470193 -0.0065470193 3.6519289e-07 1.7985381e-06 5.6542279e-07 -1.2683822e-06 -0.0065470193 0 6987500 -0.0065470205 -0.0065470205 3.5892526e-07 1.7685255e-06 5.5601496e-07 -1.2477647e-06 -0.0065470205 0 6987600 -0.0065470216 -0.0065470216 3.5281279e-07 1.7392854e-06 5.4684721e-07 -1.2276942e-06 -0.0065470216 0 6987700 -0.0065470227 -0.0065470227 3.4685128e-07 1.7107937e-06 5.379122e-07 -1.208152e-06 -0.0065470227 0 6987800 -0.0065470239 -0.0065470239 3.4103667e-07 1.6830273e-06 5.292029e-07 -1.1891202e-06 -0.0065470239 0 6987900 -0.006547025 -0.006547025 3.3536499e-07 1.6559639e-06 5.2071246e-07 -1.1705814e-06 -0.006547025 0 6988000 -0.0065470261 -0.0065470261 3.2983235e-07 1.6295818e-06 5.1243428e-07 -1.1525191e-06 -0.0065470261 0 6988100 -0.0065470271 -0.0065470271 3.2443497e-07 1.6038603e-06 5.0436198e-07 -1.1349173e-06 -0.0065470271 0 6988200 -0.0065470282 -0.0065470282 3.1916918e-07 1.578779e-06 4.9648938e-07 -1.1177609e-06 -0.0065470282 0 6988300 -0.0065470293 -0.0065470293 3.1403137e-07 1.5543187e-06 4.8881049e-07 -1.1010351e-06 -0.0065470293 0 6988400 -0.0065470303 -0.0065470303 3.0901807e-07 1.5304604e-06 4.8131955e-07 -1.0847258e-06 -0.0065470303 0 6988500 -0.0065470313 -0.0065470313 3.0412585e-07 1.5071861e-06 4.7401095e-07 -1.0688195e-06 -0.0065470313 0 6988600 -0.0065470323 -0.0065470323 2.9935142e-07 1.484478e-06 4.668793e-07 -1.0533031e-06 -0.0065470323 0 6988700 -0.0065470334 -0.0065470334 2.9469155e-07 1.4623193e-06 4.5991937e-07 -1.0381641e-06 -0.0065470334 0 6988800 -0.0065470343 -0.0065470343 2.9014309e-07 1.4406936e-06 4.5312609e-07 -1.0233904e-06 -0.0065470343 0 6988900 -0.0065470353 -0.0065470353 2.8570301e-07 1.419585e-06 4.4649457e-07 -1.0089705e-06 -0.0065470353 0 6989000 -0.0065470363 -0.0065470363 2.8136834e-07 1.3989781e-06 4.4002009e-07 -9.9489314e-07 -0.0065470363 0 6989100 -0.0065470373 -0.0065470373 2.7713616e-07 1.3788581e-06 4.3369803e-07 -9.8114766e-07 -0.0065470373 0 6989200 -0.0065470382 -0.0065470382 2.730037e-07 1.3592108e-06 4.2752399e-07 -9.6772366e-07 -0.0065470382 0 6989300 -0.0065470392 -0.0065470392 2.6896821e-07 1.3400222e-06 4.2149366e-07 -9.5461121e-07 -0.0065470392 0 6989400 -0.0065470401 -0.0065470401 2.6502704e-07 1.3212789e-06 4.1560289e-07 -9.4180071e-07 -0.0065470401 0 6989500 -0.006547041 -0.006547041 2.6117761e-07 1.3029681e-06 4.0984767e-07 -9.2928293e-07 -0.006547041 0 6989600 -0.0065470419 -0.0065470419 2.5741742e-07 1.2850771e-06 4.0422411e-07 -9.1704896e-07 -0.0065470419 0 6989700 -0.0065470428 -0.0065470428 2.5374401e-07 1.2675938e-06 3.9872842e-07 -9.0509023e-07 -0.0065470428 0 6989800 -0.0065470437 -0.0065470437 2.5015502e-07 1.2505065e-06 3.9335698e-07 -8.9339845e-07 -0.0065470437 0 6989900 -0.0065470446 -0.0065470446 2.4664816e-07 1.2338039e-06 3.8810625e-07 -8.8196568e-07 -0.0065470446 0 6990000 -0.0065470455 -0.0065470455 2.4322119e-07 1.217475e-06 3.8297281e-07 -8.707842e-07 -0.0065470455 0 6990100 -0.0065470463 -0.0065470463 2.3987194e-07 1.201509e-06 3.7795338e-07 -8.598466e-07 -0.0065470463 0 6990200 -0.0065470472 -0.0065470472 2.3659828e-07 1.1858958e-06 3.7304471e-07 -8.4914572e-07 -0.0065470472 0 6990300 -0.006547048 -0.006547048 2.3339817e-07 1.1706255e-06 3.6824373e-07 -8.386747e-07 -0.006547048 0 6990400 -0.0065470489 -0.0065470489 2.3026962e-07 1.1556883e-06 3.6354743e-07 -8.2842681e-07 -0.0065470489 0 6990500 -0.0065470497 -0.0065470497 2.2721071e-07 1.1410749e-06 3.5895289e-07 -8.1839567e-07 -0.0065470497 0 6990600 -0.0065470505 -0.0065470505 2.2421954e-07 1.1267763e-06 3.5445731e-07 -8.0857503e-07 -0.0065470505 0 6990700 -0.0065470514 -0.0065470514 2.2129429e-07 1.1127839e-06 3.5005795e-07 -7.9895894e-07 -0.0065470514 0 6990800 -0.0065470522 -0.0065470522 2.1843318e-07 1.099089e-06 3.4575216e-07 -7.8954158e-07 -0.0065470522 0 6990900 -0.006547053 -0.006547053 2.1563451e-07 1.0856835e-06 3.415374e-07 -7.8031736e-07 -0.006547053 0 6990971 -0.0065470535 -0.0065470535 2.1368443e-07 1.0763369e-06 3.3859879e-07 -7.7388244e-07 -0.0065470535 0 Loop time of 44.1808 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654685092473 -0.00654705351971 -0.00654705352764 Force two-norm initial, final = 3.15305e-05 2.81445e-06 Force max component initial, final = 2.93523e-05 6.66973e-07 Final line search alpha, max atom move = 1 6.66973e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.388 | 40.388 | 40.388 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1861 | 1.1861 | 1.1861 | 0.0 | 2.68 Output | 0.019717 | 0.019717 | 0.019717 | 0.0 | 0.04 Modify | 0.031202 | 0.031202 | 0.031202 | 0.0 | 0.07 Other | | 2.556 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6990971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6990971 -0.0065449755 -0.0065449755 0.0029513043 -0.0018116216 0.0014657534 0.0091997811 -0.0065449755 0 6991000 -0.0065449805 -0.0065449805 4.79161e-05 -0.00056264268 1.0069743e-05 0.00069632123 -0.0065449805 0 6991100 -0.0065449846 -0.0065449846 1.1755322e-06 5.4543811e-06 2.3331652e-06 -4.2609497e-06 -0.0065449846 0 6991200 -0.0065449886 -0.0065449886 1.1511358e-06 6.189622e-06 1.6419411e-06 -4.3781557e-06 -0.0065449886 0 6991300 -0.0065449924 -0.0065449924 1.127596e-06 6.0276544e-06 1.5980263e-06 -4.2428926e-06 -0.0065449924 0 6991400 -0.0065449961 -0.0065449961 1.1043608e-06 5.8689589e-06 1.5575161e-06 -4.1133927e-06 -0.0065449961 0 6991500 -0.0065449996 -0.0065449996 1.0814506e-06 5.7155167e-06 1.5182494e-06 -3.9894144e-06 -0.0065449996 0 6991600 -0.0065450031 -0.0065450031 1.0588824e-06 5.5671397e-06 1.4801813e-06 -3.8706737e-06 -0.0065450031 0 6991700 -0.0065450064 -0.0065450064 1.0366709e-06 5.4236415e-06 1.4432742e-06 -3.7569031e-06 -0.0065450064 0 6991800 -0.0065450095 -0.0065450095 1.0148279e-06 5.2848431e-06 1.4074916e-06 -3.647851e-06 -0.0065450095 0 6991900 -0.0065450126 -0.0065450126 9.9336357e-07 5.150573e-06 1.3727978e-06 -3.5432801e-06 -0.0065450126 0 6992000 -0.0065450156 -0.0065450156 9.722858e-07 5.020666e-06 1.3391585e-06 -3.4429671e-06 -0.0065450156 0 6992100 -0.0065450185 -0.0065450185 9.5160085e-07 4.8949638e-06 1.30654e-06 -3.3467013e-06 -0.0065450185 0 6992200 -0.0065450212 -0.0065450212 9.3131341e-07 4.7733142e-06 1.27491e-06 -3.2542839e-06 -0.0065450212 0 6992300 -0.0065450239 -0.0065450239 9.1142669e-07 4.6555708e-06 1.2442369e-06 -3.1655277e-06 -0.0065450239 0 6992400 -0.0065450266 -0.0065450266 8.9194266e-07 4.5415933e-06 1.2144902e-06 -3.0802555e-06 -0.0065450266 0 6992500 -0.0065450291 -0.0065450291 8.7286211e-07 4.4312466e-06 1.1856402e-06 -2.9983004e-06 -0.0065450291 0 6992600 -0.0065450316 -0.0065450316 8.5418481e-07 4.3244008e-06 1.1576583e-06 -2.9195046e-06 -0.0065450316 0 6992700 -0.006545034 -0.006545034 8.3590961e-07 4.2209312e-06 1.1305166e-06 -2.8437189e-06 -0.006545034 0 6992800 -0.0065450363 -0.0065450363 8.1803451e-07 4.1207178e-06 1.1041881e-06 -2.7708024e-06 -0.0065450363 0 6992900 -0.0065450386 -0.0065450386 8.0055682e-07 4.0236454e-06 1.0786468e-06 -2.7006218e-06 -0.0065450386 0 6993000 -0.0065450408 -0.0065450408 7.8347317e-07 3.9296031e-06 1.0538674e-06 -2.6330509e-06 -0.0065450408 0 6993100 -0.0065450429 -0.0065450429 7.6677964e-07 3.838484e-06 1.0298253e-06 -2.5679704e-06 -0.0065450429 0 6993200 -0.006545045 -0.006545045 7.5047178e-07 3.7501858e-06 1.0064968e-06 -2.5052672e-06 -0.006545045 0 6993300 -0.0065450471 -0.0065450471 7.3454477e-07 3.6646095e-06 9.8385912e-07 -2.4448344e-06 -0.0065450471 0 6993400 -0.0065450491 -0.0065450491 7.1899332e-07 3.5816604e-06 9.6188988e-07 -2.3865703e-06 -0.0065450491 0 6993500 -0.0065450511 -0.0065450511 7.0381188e-07 3.501247e-06 9.4056761e-07 -2.330379e-06 -0.0065450511 0 6993521 -0.0065450514 -0.0065450514 7.0081948e-07 3.4854608e-06 9.3637895e-07 -2.3193813e-06 -0.0065450514 0 Loop time of 11.2775 on 1 procs for 2550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654497552001 -0.00654505143736 -0.00654505143736 Force two-norm initial, final = 2.59512e-05 4.38575e-06 Force max component initial, final = 2.43317e-05 1.14108e-06 Final line search alpha, max atom move = 0.5 5.70541e-07 Iterations, force evaluations = 2550 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.143 | 10.143 | 10.143 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20506 | 0.20506 | 0.20506 | 0.0 | 1.82 Output | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.01 Modify | 0.043516 | 0.043516 | 0.043516 | 0.0 | 0.39 Other | | 0.8853 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6993521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6993521 -0.0065435834 -0.0065435834 0.0020989716 -0.00089768352 0.00076145782 0.0064331406 -0.0065435834 0 6993600 -0.0065435892 -0.0065435892 1.354772e-06 -4.3693094e-06 4.5944723e-06 3.839153e-06 -0.0065435892 0 6993700 -0.0065435942 -0.0065435942 1.2803275e-06 7.2514926e-06 1.772123e-06 -5.1826332e-06 -0.0065435942 0 6993800 -0.006543599 -0.006543599 1.2548447e-06 7.0799848e-06 1.7094696e-06 -5.0249204e-06 -0.006543599 0 6993900 -0.0065436036 -0.0065436036 1.2296437e-06 6.8933371e-06 1.6664459e-06 -4.870852e-06 -0.0065436036 0 6994000 -0.0065436081 -0.0065436081 1.204751e-06 6.7128717e-06 1.624782e-06 -4.7234008e-06 -0.0065436081 0 6994100 -0.0065436123 -0.0065436123 1.1801896e-06 6.5384102e-06 1.5843818e-06 -4.5822232e-06 -0.0065436123 0 6994200 -0.0065436165 -0.0065436165 1.1559794e-06 6.3697283e-06 1.545206e-06 -4.4469961e-06 -0.0065436165 0 6994300 -0.0065436205 -0.0065436205 1.1321372e-06 6.2066108e-06 1.5072163e-06 -4.3174154e-06 -0.0065436205 0 6994400 -0.0065436244 -0.0065436244 1.1086774e-06 6.0488512e-06 1.4703757e-06 -4.1931948e-06 -0.0065436244 0 6994500 -0.0065436281 -0.0065436281 1.0856116e-06 5.8962514e-06 1.434648e-06 -4.0740645e-06 -0.0065436281 0 6994600 -0.0065436317 -0.0065436317 1.0629496e-06 5.7486212e-06 1.3999981e-06 -3.9597706e-06 -0.0065436317 0 6994700 -0.0065436352 -0.0065436352 1.0406989e-06 5.6057782e-06 1.3663921e-06 -3.8500735e-06 -0.0065436352 0 6994800 -0.0065436386 -0.0065436386 1.0188656e-06 5.4675474e-06 1.3337969e-06 -3.7447475e-06 -0.0065436386 0 6994900 -0.0065436419 -0.0065436419 9.9745377e-07 5.3337605e-06 1.3021804e-06 -3.6435796e-06 -0.0065436419 0 6995000 -0.0065436451 -0.0065436451 9.7646634e-07 5.2042562e-06 1.2715115e-06 -3.5463687e-06 -0.0065436451 0 6995100 -0.0065436483 -0.0065436483 9.5590482e-07 5.0788795e-06 1.24176e-06 -3.452925e-06 -0.0065436483 0 6995200 -0.0065436513 -0.0065436513 9.3576958e-07 4.9574813e-06 1.2128967e-06 -3.3630693e-06 -0.0065436513 0 6995300 -0.0065436542 -0.0065436542 9.1605994e-07 4.8399188e-06 1.1848933e-06 -3.2766323e-06 -0.0065436542 0 6995400 -0.0065436571 -0.0065436571 8.9677429e-07 4.7260545e-06 1.1577222e-06 -3.1934539e-06 -0.0065436571 0 6995500 -0.0065436599 -0.0065436599 8.7791019e-07 4.6157563e-06 1.1313569e-06 -3.1133826e-06 -0.0065436599 0 6995600 -0.0065436626 -0.0065436626 8.594645e-07 4.5088973e-06 1.1057716e-06 -3.0362753e-06 -0.0065436626 0 6995700 -0.0065436653 -0.0065436653 8.4143338e-07 4.4053555e-06 1.0809412e-06 -2.9619965e-06 -0.0065436653 0 6995800 -0.0065436678 -0.0065436678 8.2381247e-07 4.3050137e-06 1.0568415e-06 -2.8904179e-06 -0.0065436678 0 6995900 -0.0065436704 -0.0065436704 8.0659688e-07 4.2077592e-06 1.0334493e-06 -2.8214178e-06 -0.0065436704 0 6996000 -0.0065436728 -0.0065436728 7.897813e-07 4.1134835e-06 1.0107417e-06 -2.7548814e-06 -0.0065436728 0 6996100 -0.0065436752 -0.0065436752 7.7336005e-07 4.0220825e-06 9.8869692e-07 -2.6906993e-06 -0.0065436752 0 6996200 -0.0065436776 -0.0065436776 7.5732711e-07 3.9334558e-06 9.6729361e-07 -2.6287681e-06 -0.0065436776 0 6996300 -0.0065436799 -0.0065436799 7.4167621e-07 3.847507e-06 9.4651126e-07 -2.5689896e-06 -0.0065436799 0 6996400 -0.0065436822 -0.0065436822 7.2640083e-07 3.7641433e-06 9.2632998e-07 -2.5112708e-06 -0.0065436822 0 6996500 -0.0065436844 -0.0065436844 7.1149429e-07 3.6832754e-06 9.0673053e-07 -2.4555231e-06 -0.0065436844 0 6996600 -0.0065436865 -0.0065436865 6.9694975e-07 3.6048175e-06 8.876943e-07 -2.4016626e-06 -0.0065436865 0 6996700 -0.0065436886 -0.0065436886 6.8276021e-07 3.5286869e-06 8.6920327e-07 -2.3496095e-06 -0.0065436886 0 6996800 -0.0065436907 -0.0065436907 6.6891864e-07 3.4548039e-06 8.5124003e-07 -2.299288e-06 -0.0065436907 0 6996900 -0.0065436928 -0.0065436928 6.5541791e-07 3.383092e-06 8.3378775e-07 -2.250626e-06 -0.0065436928 0 6997000 -0.0065436948 -0.0065436948 6.4225087e-07 3.3134774e-06 8.1683012e-07 -2.203555e-06 -0.0065436948 0 6997100 -0.0065436967 -0.0065436967 6.2941034e-07 3.2458892e-06 8.0035142e-07 -2.1580096e-06 -0.0065436967 0 6997200 -0.0065436987 -0.0065436987 6.1688914e-07 3.1802589e-06 7.8433637e-07 -2.1139279e-06 -0.0065436987 0 6997300 -0.0065437005 -0.0065437005 6.0468012e-07 3.1165207e-06 7.6877027e-07 -2.0712506e-06 -0.0065437005 0 6997400 -0.0065437024 -0.0065437024 5.9277615e-07 3.0546111e-06 7.5363885e-07 -2.0299215e-06 -0.0065437024 0 6997500 -0.0065437042 -0.0065437042 5.8117016e-07 2.9944691e-06 7.3892836e-07 -1.989887e-06 -0.0065437042 0 6997600 -0.006543706 -0.006543706 5.6985515e-07 2.9360359e-06 7.2462549e-07 -1.9510959e-06 -0.006543706 0 6997700 -0.0065437078 -0.0065437078 5.5882416e-07 2.8792546e-06 7.1071735e-07 -1.9134994e-06 -0.0065437078 0 6997800 -0.0065437095 -0.0065437095 5.4807032e-07 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-1.5939835e-06 -0.0065437241 0 6998800 -0.0065437256 -0.0065437256 4.5433544e-07 2.3493858e-06 5.8049846e-07 -1.5668779e-06 -0.0065437256 0 6998900 -0.0065437271 -0.0065437271 4.4620621e-07 2.3086816e-06 5.7046509e-07 -1.5405281e-06 -0.0065437271 0 6999000 -0.0065437285 -0.0065437285 4.3828001e-07 2.2690537e-06 5.6069324e-07 -1.5149069e-06 -0.0065437285 0 6999100 -0.00654373 -0.00654373 4.3055143e-07 2.230468e-06 5.5117489e-07 -1.4899886e-06 -0.00654373 0 6999200 -0.0065437314 -0.0065437314 4.2301518e-07 2.1928917e-06 5.4190225e-07 -1.4657484e-06 -0.0065437314 0 6999300 -0.0065437328 -0.0065437328 4.1566613e-07 2.1562929e-06 5.3286785e-07 -1.4421624e-06 -0.0065437328 0 6999400 -0.0065437342 -0.0065437342 4.0849923e-07 2.1206411e-06 5.2406441e-07 -1.4192078e-06 -0.0065437342 0 6999500 -0.0065437356 -0.0065437356 4.0150958e-07 2.0859067e-06 5.1548492e-07 -1.3968629e-06 -0.0065437356 0 6999600 -0.0065437369 -0.0065437369 3.9469237e-07 2.0520613e-06 5.0712259e-07 -1.3751067e-06 -0.0065437369 0 6999700 -0.0065437383 -0.0065437383 3.8804294e-07 2.0190771e-06 4.9897085e-07 -1.3539191e-06 -0.0065437383 0 6999800 -0.0065437396 -0.0065437396 3.8155673e-07 1.9869276e-06 4.9102335e-07 -1.3332808e-06 -0.0065437396 0 6999900 -0.0065437409 -0.0065437409 3.7522931e-07 1.9555872e-06 4.8327396e-07 -1.3131733e-06 -0.0065437409 0 7000000 -0.0065437422 -0.0065437422 3.6905634e-07 1.9250311e-06 4.7571674e-07 -1.2935788e-06 -0.0065437422 0 7000100 -0.0065437435 -0.0065437435 3.6303361e-07 1.8952351e-06 4.6834595e-07 -1.2744802e-06 -0.0065437435 0 7000200 -0.0065437447 -0.0065437447 3.5715702e-07 1.8661763e-06 4.6115601e-07 -1.2558613e-06 -0.0065437447 0 7000300 -0.006543746 -0.006543746 3.5142258e-07 1.8378322e-06 4.5414158e-07 -1.2377061e-06 -0.006543746 0 7000400 -0.0065437472 -0.0065437472 3.458264e-07 1.8101813e-06 4.4729743e-07 -1.2199996e-06 -0.0065437472 0 7000500 -0.0065437484 -0.0065437484 3.4036469e-07 1.7832027e-06 4.4061856e-07 -1.2027272e-06 -0.0065437484 0 7000600 -0.0065437497 -0.0065437497 3.3503377e-07 1.7568762e-06 4.3410007e-07 -1.185875e-06 -0.0065437497 0 7000700 -0.0065437509 -0.0065437509 3.2983006e-07 1.7311823e-06 4.2773727e-07 -1.1694294e-06 -0.0065437509 0 7000800 -0.006543752 -0.006543752 3.2475008e-07 1.7061022e-06 4.215256e-07 -1.1533776e-06 -0.006543752 0 7000900 -0.0065437532 -0.0065437532 3.1979045e-07 1.6816177e-06 4.1546066e-07 -1.137707e-06 -0.0065437532 0 7001000 -0.0065437544 -0.0065437544 3.1494785e-07 1.6577111e-06 4.0953816e-07 -1.1224057e-06 -0.0065437544 0 7001100 -0.0065437555 -0.0065437555 3.102191e-07 1.6343655e-06 4.03754e-07 -1.1074622e-06 -0.0065437555 0 7001200 -0.0065437567 -0.0065437567 3.0560107e-07 1.6115643e-06 3.9810417e-07 -1.0928653e-06 -0.0065437567 0 7001300 -0.0065437578 -0.0065437578 3.0109075e-07 1.5892918e-06 3.925848e-07 -1.0786044e-06 -0.0065437578 0 7001400 -0.0065437589 -0.0065437589 2.9668519e-07 1.5675325e-06 3.8719215e-07 -1.0646691e-06 -0.0065437589 0 7001500 -0.00654376 -0.00654376 2.9238152e-07 1.5462715e-06 3.8192258e-07 -1.0510495e-06 -0.00654376 0 7001600 -0.0065437611 -0.0065437611 2.8817699e-07 1.5254944e-06 3.7677261e-07 -1.037736e-06 -0.0065437611 0 7001700 -0.0065437622 -0.0065437622 2.8406889e-07 1.5051873e-06 3.7173883e-07 -1.0247195e-06 -0.0065437622 0 7001800 -0.0065437633 -0.0065437633 2.8005459e-07 1.4853368e-06 3.6681794e-07 -1.011991e-06 -0.0065437633 0 7001900 -0.0065437643 -0.0065437643 2.7613154e-07 1.4659298e-06 3.6200678e-07 -9.995419e-07 -0.0065437643 0 7002000 -0.0065437654 -0.0065437654 2.7229728e-07 1.4469536e-06 3.5730225e-07 -9.8736403e-07 -0.0065437654 0 7002100 -0.0065437664 -0.0065437664 2.685494e-07 1.4283962e-06 3.5270137e-07 -9.7544937e-07 -0.0065437664 0 7002200 -0.0065437675 -0.0065437675 2.6488556e-07 1.4102457e-06 3.4820124e-07 -9.6379023e-07 -0.0065437675 0 7002300 -0.0065437685 -0.0065437685 2.613035e-07 1.3924906e-06 3.4379907e-07 -9.5237917e-07 -0.0065437685 0 7002400 -0.0065437695 -0.0065437695 2.57801e-07 1.3751199e-06 3.3949214e-07 -9.4120903e-07 -0.0065437695 0 7002500 -0.0065437705 -0.0065437705 2.5437594e-07 1.3581229e-06 3.3527782e-07 -9.3027291e-07 -0.0065437705 0 7002600 -0.0065437715 -0.0065437715 2.5102623e-07 1.3414892e-06 3.3115357e-07 -9.1956409e-07 -0.0065437715 0 7002700 -0.0065437725 -0.0065437725 2.4774985e-07 1.3252088e-06 3.2711691e-07 -9.0907617e-07 -0.0065437725 0 7002800 -0.0065437735 -0.0065437735 2.4454487e-07 1.309272e-06 3.2316548e-07 -8.9880287e-07 -0.0065437735 0 7002900 -0.0065437745 -0.0065437745 2.4140934e-07 1.2936693e-06 3.1929694e-07 -8.887382e-07 -0.0065437745 0 7003000 -0.0065437754 -0.0065437754 2.3834144e-07 1.2783916e-06 3.1550904e-07 -8.7887632e-07 -0.0065437754 0 7003100 -0.0065437764 -0.0065437764 2.3533937e-07 1.2634301e-06 3.1179963e-07 -8.6921165e-07 -0.0065437764 0 7003200 -0.0065437773 -0.0065437773 2.3240138e-07 1.2487763e-06 3.0816657e-07 -8.597387e-07 -0.0065437773 0 7003300 -0.0065437783 -0.0065437783 2.2952579e-07 1.2344218e-06 3.0460786e-07 -8.5045226e-07 -0.0065437783 0 7003400 -0.0065437792 -0.0065437792 2.2671095e-07 1.2203586e-06 3.0112148e-07 -8.4134724e-07 -0.0065437792 0 7003500 -0.0065437801 -0.0065437801 2.2395525e-07 1.206579e-06 2.9770553e-07 -8.3241872e-07 -0.0065437801 0 7003521 -0.0065437803 -0.0065437803 2.2338393e-07 1.2037205e-06 2.9699695e-07 -8.305657e-07 -0.0065437803 0 Loop time of 44.0644 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654358337669 -0.00654378031982 -0.00654378032902 Force two-norm initial, final = 1.87706e-05 3.03416e-06 Force max component initial, final = 1.70177e-05 6.97172e-07 Final line search alpha, max atom move = 1 6.97172e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.023 | 40.023 | 40.023 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1259 | 1.1259 | 1.1259 | 0.0 | 2.56 Output | 0.019646 | 0.019646 | 0.019646 | 0.0 | 0.04 Modify | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.16 Other | | 2.824 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7003521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7003521 -0.006543316 -0.006543316 0.00066208162 -0.00070052 1.2764773e-05 0.0026740001 -0.006543316 0 7003600 -0.0065433175 -0.0065433175 6.1742064e-07 -2.3201357e-06 1.7140166e-06 2.458381e-06 -0.0065433175 0 7003700 -0.0065433189 -0.0065433189 5.8641816e-07 2.855093e-06 6.9302016e-07 -1.7888587e-06 -0.0065433189 0 7003800 -0.0065433204 -0.0065433204 5.7387169e-07 2.802989e-06 6.7070955e-07 -1.7520834e-06 -0.0065433204 0 7003900 -0.0065433217 -0.0065433217 5.6165283e-07 2.7434123e-06 6.5655526e-07 -1.715009e-06 -0.0065433217 0 7004000 -0.0065433231 -0.0065433231 5.497545e-07 2.6856003e-06 6.4283637e-07 -1.6791731e-06 -0.0065433231 0 7004100 -0.0065433244 -0.0065433244 5.3816912e-07 2.6295159e-06 6.2951595e-07 -1.6445245e-06 -0.0065433244 0 7004200 -0.0065433258 -0.0065433258 5.2688918e-07 2.5751005e-06 6.1658118e-07 -1.6110142e-06 -0.0065433258 0 7004300 -0.0065433271 -0.0065433271 5.1590722e-07 2.5222976e-06 6.0401969e-07 -1.5785957e-06 -0.0065433271 0 7004400 -0.0065433283 -0.0065433283 5.0521587e-07 2.4710527e-06 5.9181956e-07 -1.5472246e-06 -0.0065433283 0 7004500 -0.0065433296 -0.0065433296 4.9480784e-07 2.4213132e-06 5.799692e-07 -1.5168589e-06 -0.0065433296 0 7004600 -0.0065433308 -0.0065433308 4.8467594e-07 2.3730286e-06 5.6845744e-07 -1.4874582e-06 -0.0065433308 0 7004700 -0.0065433321 -0.0065433321 4.7481311e-07 2.32615e-06 5.5727346e-07 -1.4589842e-06 -0.0065433321 0 7004800 -0.0065433333 -0.0065433333 4.6521236e-07 2.2806305e-06 5.4640682e-07 -1.4314003e-06 -0.0065433333 0 7004900 -0.0065433345 -0.0065433345 4.5586683e-07 2.2364248e-06 5.3584737e-07 -1.4046717e-06 -0.0065433345 0 7005000 -0.0065433356 -0.0065433356 4.4676982e-07 2.1934892e-06 5.2558536e-07 -1.3787651e-06 -0.0065433356 0 7005100 -0.0065433368 -0.0065433368 4.379147e-07 2.1517815e-06 5.1561133e-07 -1.3536487e-06 -0.0065433368 0 7005200 -0.0065433379 -0.0065433379 4.2929501e-07 2.1112611e-06 5.0591611e-07 -1.3292922e-06 -0.0065433379 0 7005300 -0.0065433391 -0.0065433391 4.2090438e-07 2.0718889e-06 4.9649088e-07 -1.3056667e-06 -0.0065433391 0 7005400 -0.0065433402 -0.0065433402 4.1273661e-07 2.0336271e-06 4.8732708e-07 -1.2827444e-06 -0.0065433402 0 7005500 -0.0065433413 -0.0065433413 4.0478562e-07 1.9964393e-06 4.7841643e-07 -1.2604989e-06 -0.0065433413 0 7005600 -0.0065433423 -0.0065433423 3.9704545e-07 1.9602904e-06 4.6975094e-07 -1.238905e-06 -0.0065433423 0 7005700 -0.0065433434 -0.0065433434 3.8951029e-07 1.9251465e-06 4.6132289e-07 -1.2179385e-06 -0.0065433434 0 7005800 -0.0065433445 -0.0065433445 3.8217447e-07 1.8909748e-06 4.5312478e-07 -1.1975762e-06 -0.0065433445 0 7005900 -0.0065433455 -0.0065433455 3.7503245e-07 1.8577439e-06 4.4514942e-07 -1.177796e-06 -0.0065433455 0 7006000 -0.0065433466 -0.0065433466 3.6807879e-07 1.8254233e-06 4.373898e-07 -1.1585767e-06 -0.0065433466 0 7006100 -0.0065433476 -0.0065433476 3.6130823e-07 1.7939837e-06 4.2983914e-07 -1.1398981e-06 -0.0065433476 0 7006200 -0.0065433486 -0.0065433486 3.5471564e-07 1.7633967e-06 4.2249096e-07 -1.1217408e-06 -0.0065433486 0 7006300 -0.0065433496 -0.0065433496 3.4829597e-07 1.7336351e-06 4.1533889e-07 -1.1040861e-06 -0.0065433496 0 7006400 -0.0065433506 -0.0065433506 3.4204435e-07 1.7046723e-06 4.0837687e-07 -1.0869161e-06 -0.0065433506 0 7006500 -0.0065433516 -0.0065433516 3.3595601e-07 1.676483e-06 4.0159896e-07 -1.070214e-06 -0.0065433516 0 7006600 -0.0065433526 -0.0065433526 3.3002632e-07 1.6490426e-06 3.9499945e-07 -1.0539631e-06 -0.0065433526 0 7006700 -0.0065433535 -0.0065433535 3.2425076e-07 1.6223273e-06 3.8857285e-07 -1.0381479e-06 -0.0065433535 0 7006800 -0.0065433545 -0.0065433545 3.1862495e-07 1.5963143e-06 3.823138e-07 -1.0227532e-06 -0.0065433545 0 7006900 -0.0065433554 -0.0065433554 3.1314459e-07 1.5709813e-06 3.7621714e-07 -1.0077647e-06 -0.0065433554 0 7007000 -0.0065433564 -0.0065433564 3.0780554e-07 1.5463072e-06 3.7027787e-07 -9.9316839e-07 -0.0065433564 0 7007100 -0.0065433573 -0.0065433573 3.0260376e-07 1.5222711e-06 3.6449118e-07 -9.7895099e-07 -0.0065433573 0 7007200 -0.0065433582 -0.0065433582 2.9753531e-07 1.4988533e-06 3.5885238e-07 -9.6509971e-07 -0.0065433582 0 7007300 -0.0065433591 -0.0065433591 2.9259636e-07 1.4760344e-06 3.5335697e-07 -9.5160226e-07 -0.0065433591 0 7007400 -0.00654336 -0.00654336 2.8778322e-07 1.4537959e-06 3.4800059e-07 -9.3844684e-07 -0.00654336 0 7007500 -0.0065433609 -0.0065433609 2.8309226e-07 1.4321199e-06 3.42779e-07 -9.2562212e-07 -0.0065433609 0 7007600 -0.0065433618 -0.0065433618 2.7851999e-07 1.410989e-06 3.3768813e-07 -9.1311718e-07 -0.0065433618 0 7007700 -0.0065433627 -0.0065433627 2.7406298e-07 1.3903865e-06 3.3272402e-07 -9.0092157e-07 -0.0065433627 0 7007800 -0.0065433635 -0.0065433635 2.6971794e-07 1.3702962e-06 3.2788285e-07 -8.890252e-07 -0.0065433635 0 7007900 -0.0065433644 -0.0065433644 2.6548165e-07 1.3507024e-06 3.2316094e-07 -8.7741837e-07 -0.0065433644 0 7008000 -0.0065433653 -0.0065433653 2.61351e-07 1.3315901e-06 3.185547e-07 -8.6609176e-07 -0.0065433653 0 7008100 -0.0065433661 -0.0065433661 2.5732294e-07 1.3129446e-06 3.1406067e-07 -8.5503643e-07 -0.0065433661 0 7008200 -0.006543367 -0.006543367 2.5339454e-07 1.2947518e-06 3.0967552e-07 -8.4424371e-07 -0.006543367 0 7008300 -0.0065433678 -0.0065433678 2.4956295e-07 1.2769982e-06 3.05396e-07 -8.3370531e-07 -0.0065433678 0 7008400 -0.0065433686 -0.0065433686 2.458254e-07 1.2596704e-06 3.0121898e-07 -8.2341323e-07 -0.0065433686 0 7008500 -0.0065433694 -0.0065433694 2.4217918e-07 1.2427559e-06 2.9714144e-07 -8.1335976e-07 -0.0065433694 0 7008600 -0.0065433703 -0.0065433703 2.3862169e-07 1.2262421e-06 2.9316044e-07 -8.0353748e-07 -0.0065433703 0 7008700 -0.0065433711 -0.0065433711 2.3515041e-07 1.2101173e-06 2.8927314e-07 -7.9393925e-07 -0.0065433711 0 7008800 -0.0065433719 -0.0065433719 2.3176287e-07 1.19437e-06 2.854768e-07 -7.8455816e-07 -0.0065433719 0 7008900 -0.0065433727 -0.0065433727 2.2845668e-07 1.1789889e-06 2.8176878e-07 -7.753876e-07 -0.0065433727 0 7009000 -0.0065433735 -0.0065433735 2.2522954e-07 1.1639633e-06 2.7814649e-07 -7.6642114e-07 -0.0065433735 0 7009100 -0.0065433742 -0.0065433742 2.2207919e-07 1.1492828e-06 2.7460744e-07 -7.5765264e-07 -0.0065433742 0 7009200 -0.006543375 -0.006543375 2.1900346e-07 1.1349373e-06 2.7114924e-07 -7.4907614e-07 -0.006543375 0 7009300 -0.0065433758 -0.0065433758 2.1600024e-07 1.1209171e-06 2.6776954e-07 -7.4068591e-07 -0.0065433758 0 7009400 -0.0065433766 -0.0065433766 2.1306747e-07 1.1072127e-06 2.6446611e-07 -7.3247638e-07 -0.0065433766 0 7009500 -0.0065433773 -0.0065433773 2.1020317e-07 1.093815e-06 2.6123673e-07 -7.2444224e-07 -0.0065433773 0 7009600 -0.0065433781 -0.0065433781 2.0740542e-07 1.0807153e-06 2.5807933e-07 -7.1657834e-07 -0.0065433781 0 7009700 -0.0065433788 -0.0065433788 2.0467232e-07 1.0679049e-06 2.5499181e-07 -7.088797e-07 -0.0065433788 0 7009800 -0.0065433796 -0.0065433796 2.0200209e-07 1.0553755e-06 2.5197224e-07 -7.0134149e-07 -0.0065433796 0 7009900 -0.0065433803 -0.0065433803 1.9939294e-07 1.0431193e-06 2.4901866e-07 -6.9395912e-07 -0.0065433803 0 7010000 -0.0065433811 -0.0065433811 1.9684318e-07 1.0311284e-06 2.4612923e-07 -6.867281e-07 -0.0065433811 0 7010100 -0.0065433818 -0.0065433818 1.9435115e-07 1.0193954e-06 2.4330217e-07 -6.796441e-07 -0.0065433818 0 7010200 -0.0065433825 -0.0065433825 1.9191524e-07 1.0079129e-06 2.405357e-07 -6.7270292e-07 -0.0065433825 0 7010300 -0.0065433832 -0.0065433832 1.8953389e-07 9.9667411e-07 2.3782815e-07 -6.6590059e-07 -0.0065433832 0 7010400 -0.0065433839 -0.0065433839 1.872056e-07 9.8567206e-07 2.3517789e-07 -6.5923314e-07 -0.0065433839 0 7010500 -0.0065433846 -0.0065433846 1.849289e-07 9.7490022e-07 2.3258333e-07 -6.5269684e-07 -0.0065433846 0 7010600 -0.0065433854 -0.0065433854 1.8270237e-07 9.6435221e-07 2.3004293e-07 -6.4628804e-07 -0.0065433854 0 7010700 -0.0065433861 -0.0065433861 1.8052461e-07 9.5402187e-07 2.2755521e-07 -6.4000325e-07 -0.0065433861 0 7010800 -0.0065433867 -0.0065433867 1.7839431e-07 9.4390321e-07 2.2511874e-07 -6.3383901e-07 -0.0065433867 0 7010900 -0.0065433874 -0.0065433874 1.7631016e-07 9.3399045e-07 2.227321e-07 -6.2779206e-07 -0.0065433874 0 7011000 -0.0065433881 -0.0065433881 1.742709e-07 9.2427796e-07 2.2039397e-07 -6.2185922e-07 -0.0065433881 0 7011100 -0.0065433888 -0.0065433888 1.7227532e-07 9.1476034e-07 2.18103e-07 -6.1603739e-07 -0.0065433888 0 7011200 -0.0065433895 -0.0065433895 1.7032222e-07 9.0543232e-07 2.1585797e-07 -6.1032361e-07 -0.0065433895 0 7011300 -0.0065433902 -0.0065433902 1.6841046e-07 8.9628878e-07 2.136576e-07 -6.04715e-07 -0.0065433902 0 7011400 -0.0065433908 -0.0065433908 1.6653893e-07 8.8732479e-07 2.1150073e-07 -5.9920874e-07 -0.0065433908 0 7011500 -0.0065433915 -0.0065433915 1.6470654e-07 8.7853559e-07 2.0938619e-07 -5.9380216e-07 -0.0065433915 0 7011600 -0.0065433922 -0.0065433922 1.6291224e-07 8.6991648e-07 2.0731286e-07 -5.8849264e-07 -0.0065433922 0 7011700 -0.0065433928 -0.0065433928 1.6115502e-07 8.6146302e-07 2.0527966e-07 -5.8327763e-07 -0.0065433928 0 7011800 -0.0065433935 -0.0065433935 1.5943387e-07 8.5317082e-07 2.0328552e-07 -5.7815472e-07 -0.0065433935 0 7011900 -0.0065433941 -0.0065433941 1.5774786e-07 8.4503565e-07 2.0132944e-07 -5.731215e-07 -0.0065433941 0 7012000 -0.0065433948 -0.0065433948 1.5609606e-07 8.3705342e-07 1.9941041e-07 -5.6817566e-07 -0.0065433948 0 7012100 -0.0065433954 -0.0065433954 1.5447754e-07 8.2922017e-07 1.9752747e-07 -5.6331504e-07 -0.0065433954 0 7012200 -0.006543396 -0.006543396 1.5289146e-07 8.2153205e-07 1.9567971e-07 -5.585374e-07 -0.006543396 0 7012300 -0.0065433967 -0.0065433967 1.5133694e-07 8.139853e-07 1.9386622e-07 -5.538407e-07 -0.0065433967 0 7012400 -0.0065433973 -0.0065433973 1.4981316e-07 8.0657631e-07 1.9208609e-07 -5.492229e-07 -0.0065433973 0 7012500 -0.0065433979 -0.0065433979 1.4831934e-07 7.9930156e-07 1.9033851e-07 -5.4468204e-07 -0.0065433979 0 7012600 -0.0065433985 -0.0065433985 1.4685469e-07 7.9215765e-07 1.8862263e-07 -5.4021621e-07 -0.0065433985 0 7012700 -0.0065433991 -0.0065433991 1.4541846e-07 7.8514128e-07 1.8693766e-07 -5.3582356e-07 -0.0065433991 0 7012800 -0.0065433998 -0.0065433998 1.4400991e-07 7.7824923e-07 1.8528283e-07 -5.3150233e-07 -0.0065433998 0 7012900 -0.0065434004 -0.0065434004 1.4262833e-07 7.7147839e-07 1.8365735e-07 -5.2725074e-07 -0.0065434004 0 7013000 -0.006543401 -0.006543401 1.4127304e-07 7.6482573e-07 1.8206054e-07 -5.2306715e-07 -0.006543401 0 7013100 -0.0065434016 -0.0065434016 1.3994336e-07 7.5828835e-07 1.8049165e-07 -5.189499e-07 -0.0065434016 0 7013200 -0.0065434022 -0.0065434022 1.3863866e-07 7.5186338e-07 1.7895001e-07 -5.1489742e-07 -0.0065434022 0 7013300 -0.0065434028 -0.0065434028 1.3735828e-07 7.4554806e-07 1.7743494e-07 -5.1090816e-07 -0.0065434028 0 7013400 -0.0065434034 -0.0065434034 1.3610162e-07 7.3933972e-07 1.7594579e-07 -5.0698064e-07 -0.0065434034 0 7013500 -0.006543404 -0.006543404 1.3486809e-07 7.3323574e-07 1.7448194e-07 -5.031134e-07 -0.006543404 0 7013521 -0.0065434041 -0.0065434041 1.3461194e-07 7.3196695e-07 1.741777e-07 -5.0230881e-07 -0.0065434041 0 Loop time of 44.0021 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654331600951 -0.00654340407141 -0.00654340407727 Force two-norm initial, final = 8.26642e-06 2.42049e-06 Force max component initial, final = 7.07479e-06 4.92952e-07 Final line search alpha, max atom move = 1 4.92952e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.94 | 39.94 | 39.94 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0314 | 1.0314 | 1.0314 | 0.0 | 2.34 Output | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.04 Modify | 0.010812 | 0.010812 | 0.010812 | 0.0 | 0.02 Other | | 3 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7013521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7013521 -0.006543686 -0.006543686 -0.00041242299 -0.00028162302 -0.00013501935 -0.0008206266 -0.006543686 0 7013600 -0.0065436865 -0.0065436865 8.3815717e-08 2.2090271e-07 1.3460471e-06 -1.3155027e-06 -0.0065436865 0 7013700 -0.006543687 -0.006543687 9.1250451e-08 5.4813534e-07 1.3053434e-07 -4.0491833e-07 -0.006543687 0 7013800 -0.0065436876 -0.0065436876 9.0999563e-08 5.4802164e-07 1.2763722e-07 -4.0266017e-07 -0.0065436876 0 7013900 -0.0065436881 -0.0065436881 9.0742492e-08 5.4591111e-07 1.2715697e-07 -4.008406e-07 -0.0065436881 0 7014000 -0.0065436886 -0.0065436886 9.0482023e-08 5.437912e-07 1.2668184e-07 -3.9902697e-07 -0.0065436886 0 7014100 -0.0065436891 -0.0065436891 9.0218375e-08 5.4166864e-07 1.2620564e-07 -3.9721915e-07 -0.0065436891 0 7014200 -0.0065436897 -0.0065436897 8.995172e-08 5.3954406e-07 1.2572851e-07 -3.9541741e-07 -0.0065436897 0 7014300 -0.0065436902 -0.0065436902 8.9682261e-08 5.3741809e-07 1.252506e-07 -3.9362192e-07 -0.0065436902 0 7014400 -0.0065436907 -0.0065436907 8.9410193e-08 5.3529134e-07 1.2477211e-07 -3.9183287e-07 -0.0065436907 0 7014500 -0.0065436912 -0.0065436912 8.9135692e-08 5.3316437e-07 1.2429314e-07 -3.9005043e-07 -0.0065436912 0 7014600 -0.0065436917 -0.0065436917 8.8858886e-08 5.3103766e-07 1.2381383e-07 -3.8827483e-07 -0.0065436917 0 7014700 -0.0065436922 -0.0065436922 8.8579981e-08 5.2891177e-07 1.2333433e-07 -3.8650616e-07 -0.0065436922 0 7014800 -0.0065436927 -0.0065436927 8.8299114e-08 5.267872e-07 1.2285474e-07 -3.8474461e-07 -0.0065436927 0 7014900 -0.0065436932 -0.0065436932 8.8016428e-08 5.246644e-07 1.2237521e-07 -3.8299033e-07 -0.0065436932 0 7015000 -0.0065436937 -0.0065436937 8.7732077e-08 5.2254382e-07 1.2189584e-07 -3.8124342e-07 -0.0065436937 0 7015100 -0.0065436942 -0.0065436942 8.7446195e-08 5.2042588e-07 1.2141674e-07 -3.7950404e-07 -0.0065436942 0 7015200 -0.0065436947 -0.0065436947 8.7158908e-08 5.1831101e-07 1.2093802e-07 -3.7777231e-07 -0.0065436947 0 7015300 -0.0065436952 -0.0065436952 8.6870356e-08 5.1619958e-07 1.2045979e-07 -3.760483e-07 -0.0065436952 0 7015400 -0.0065436957 -0.0065436957 8.6580638e-08 5.1409197e-07 1.1998212e-07 -3.7433218e-07 -0.0065436957 0 7015500 -0.0065436962 -0.0065436962 8.6289894e-08 5.1198852e-07 1.1950514e-07 -3.7262397e-07 -0.0065436962 0 7015600 -0.0065436967 -0.0065436967 8.5998219e-08 5.0988958e-07 1.190289e-07 -3.7092382e-07 -0.0065436967 0 7015700 -0.0065436972 -0.0065436972 8.570573e-08 5.0779546e-07 1.1855351e-07 -3.6923178e-07 -0.0065436972 0 7015800 -0.0065436977 -0.0065436977 8.5412521e-08 5.0570647e-07 1.1807902e-07 -3.6754793e-07 -0.0065436977 0 7015900 -0.0065436981 -0.0065436981 8.5118696e-08 5.036229e-07 1.1760554e-07 -3.6587235e-07 -0.0065436981 0 7016000 -0.0065436986 -0.0065436986 8.4824353e-08 5.0154504e-07 1.1713313e-07 -3.6420511e-07 -0.0065436986 0 7016100 -0.0065436991 -0.0065436991 8.4529572e-08 4.9947312e-07 1.1666184e-07 -3.6254625e-07 -0.0065436991 0 7016200 -0.0065436996 -0.0065436996 8.4234452e-08 4.9740741e-07 1.1619177e-07 -3.6089582e-07 -0.0065436996 0 7016300 -0.0065437 -0.0065437 8.3939062e-08 4.9534813e-07 1.1572294e-07 -3.5925389e-07 -0.0065437 0 7016400 -0.0065437005 -0.0065437005 8.3643495e-08 4.9329553e-07 1.1525545e-07 -3.576205e-07 -0.0065437005 0 7016500 -0.006543701 -0.006543701 8.3347811e-08 4.9124978e-07 1.1478933e-07 -3.5599568e-07 -0.006543701 0 7016600 -0.0065437014 -0.0065437014 8.3052102e-08 4.8921112e-07 1.1432465e-07 -3.5437947e-07 -0.0065437014 0 7016700 -0.0065437019 -0.0065437019 8.2756426e-08 4.8717972e-07 1.1386145e-07 -3.527719e-07 -0.0065437019 0 7016800 -0.0065437023 -0.0065437023 8.2460849e-08 4.8515576e-07 1.1339977e-07 -3.5117299e-07 -0.0065437023 0 7016900 -0.0065437028 -0.0065437028 8.2165443e-08 4.8313942e-07 1.1293967e-07 -3.4958276e-07 -0.0065437028 0 7017000 -0.0065437032 -0.0065437032 8.1870253e-08 4.8113082e-07 1.1248118e-07 -3.4800124e-07 -0.0065437032 0 7017100 -0.0065437037 -0.0065437037 8.1575357e-08 4.7913017e-07 1.1202436e-07 -3.4642846e-07 -0.0065437037 0 7017200 -0.0065437041 -0.0065437041 8.1280789e-08 4.7713755e-07 1.1156922e-07 -3.448644e-07 -0.0065437041 0 7017300 -0.0065437046 -0.0065437046 8.0986634e-08 4.7515314e-07 1.1111583e-07 -3.4330907e-07 -0.0065437046 0 7017400 -0.006543705 -0.006543705 8.0692914e-08 4.7317704e-07 1.1066419e-07 -3.4176248e-07 -0.006543705 0 7017500 -0.0065437055 -0.0065437055 8.0399675e-08 4.7120934e-07 1.1021435e-07 -3.4022467e-07 -0.0065437055 0 7017600 -0.0065437059 -0.0065437059 8.0106983e-08 4.6925019e-07 1.0976633e-07 -3.3869558e-07 -0.0065437059 0 7017700 -0.0065437063 -0.0065437063 7.981488e-08 4.672997e-07 1.0932019e-07 -3.3717524e-07 -0.0065437063 0 7017800 -0.0065437068 -0.0065437068 7.9523392e-08 4.6535792e-07 1.088759e-07 -3.3566364e-07 -0.0065437068 0 7017900 -0.0065437072 -0.0065437072 7.9232579e-08 4.6342496e-07 1.0843353e-07 -3.3416076e-07 -0.0065437072 0 7018000 -0.0065437076 -0.0065437076 7.8942461e-08 4.615009e-07 1.0799309e-07 -3.326666e-07 -0.0065437076 0 7018100 -0.0065437081 -0.0065437081 7.8653081e-08 4.595858e-07 1.0755459e-07 -3.3118115e-07 -0.0065437081 0 7018200 -0.0065437085 -0.0065437085 7.8364475e-08 4.5767975e-07 1.0711807e-07 -3.2970439e-07 -0.0065437085 0 7018300 -0.0065437089 -0.0065437089 7.807668e-08 4.557828e-07 1.0668354e-07 -3.282363e-07 -0.0065437089 0 7018400 -0.0065437094 -0.0065437094 7.7789711e-08 4.5389501e-07 1.0625099e-07 -3.2677687e-07 -0.0065437094 0 7018500 -0.0065437098 -0.0065437098 7.7503621e-08 4.5201643e-07 1.0582049e-07 -3.2532606e-07 -0.0065437098 0 7018600 -0.0065437102 -0.0065437102 7.7218421e-08 4.5014712e-07 1.0539201e-07 -3.2388387e-07 -0.0065437102 0 7018700 -0.0065437106 -0.0065437106 7.6934147e-08 4.4828711e-07 1.0496559e-07 -3.2245025e-07 -0.0065437106 0 7018800 -0.006543711 -0.006543711 7.6650804e-08 4.4643641e-07 1.0454121e-07 -3.2102521e-07 -0.006543711 0 7018900 -0.0065437114 -0.0065437114 7.6368444e-08 4.4459511e-07 1.0411891e-07 -3.1960868e-07 -0.0065437114 0 7019000 -0.0065437119 -0.0065437119 7.6087077e-08 4.427632e-07 1.0369869e-07 -3.1820066e-07 -0.0065437119 0 7019100 -0.0065437123 -0.0065437123 7.5806725e-08 4.4094072e-07 1.0328056e-07 -3.168011e-07 -0.0065437123 0 7019200 -0.0065437127 -0.0065437127 7.5527399e-08 4.3912767e-07 1.0286453e-07 -3.1541001e-07 -0.0065437127 0 7019300 -0.0065437131 -0.0065437131 7.5249126e-08 4.3732409e-07 1.0245059e-07 -3.140273e-07 -0.0065437131 0 7019400 -0.0065437135 -0.0065437135 7.4971925e-08 4.3552999e-07 1.0203876e-07 -3.1265298e-07 -0.0065437135 0 7019500 -0.0065437139 -0.0065437139 7.4695809e-08 4.3374537e-07 1.0162905e-07 -3.1128699e-07 -0.0065437139 0 7019600 -0.0065437143 -0.0065437143 7.4420796e-08 4.3197024e-07 1.0122146e-07 -3.0992931e-07 -0.0065437143 0 7019700 -0.0065437147 -0.0065437147 7.4146901e-08 4.3020461e-07 1.0081598e-07 -3.0857989e-07 -0.0065437147 0 7019800 -0.0065437151 -0.0065437151 7.3874141e-08 4.2844849e-07 1.0041263e-07 -3.072387e-07 -0.0065437151 0 7019900 -0.0065437155 -0.0065437155 7.3602524e-08 4.2670185e-07 1.0001141e-07 -3.0590569e-07 -0.0065437155 0 7020000 -0.0065437159 -0.0065437159 7.3332059e-08 4.2496471e-07 9.9612312e-08 -3.0458084e-07 -0.0065437159 0 7020100 -0.0065437163 -0.0065437163 7.3062756e-08 4.2323703e-07 9.9215331e-08 -3.032641e-07 -0.0065437163 0 7020200 -0.0065437167 -0.0065437167 7.2794637e-08 4.2151885e-07 9.8820492e-08 -3.0195543e-07 -0.0065437167 0 7020300 -0.006543717 -0.006543717 7.252771e-08 4.1981012e-07 9.8427772e-08 -3.0065476e-07 -0.006543717 0 7020400 -0.0065437174 -0.0065437174 7.226197e-08 4.1811084e-07 9.8037174e-08 -2.993621e-07 -0.0065437174 0 7020500 -0.0065437178 -0.0065437178 7.1997436e-08 4.1642099e-07 9.7648696e-08 -2.9807738e-07 -0.0065437178 0 7020600 -0.0065437182 -0.0065437182 7.173411e-08 4.1474054e-07 9.7262342e-08 -2.9680056e-07 -0.0065437182 0 7020700 -0.0065437186 -0.0065437186 7.1471999e-08 4.1306949e-07 9.6878096e-08 -2.9553159e-07 -0.0065437186 0 7020800 -0.006543719 -0.006543719 7.1211116e-08 4.1140781e-07 9.6495972e-08 -2.9427043e-07 -0.006543719 0 7020900 -0.0065437193 -0.0065437193 7.0951466e-08 4.0975548e-07 9.6115954e-08 -2.9301703e-07 -0.0065437193 0 7021000 -0.0065437197 -0.0065437197 7.0693042e-08 4.0811245e-07 9.5738041e-08 -2.9177137e-07 -0.0065437197 0 7021100 -0.0065437201 -0.0065437201 7.0435858e-08 4.0647873e-07 9.5362221e-08 -2.9053337e-07 -0.0065437201 0 7021200 -0.0065437205 -0.0065437205 7.0179919e-08 4.0485427e-07 9.4988509e-08 -2.8930302e-07 -0.0065437205 0 7021300 -0.0065437208 -0.0065437208 6.9925222e-08 4.0323903e-07 9.4616873e-08 -2.8808024e-07 -0.0065437208 0 7021400 -0.0065437212 -0.0065437212 6.967177e-08 4.0163298e-07 9.4247318e-08 -2.8686499e-07 -0.0065437212 0 7021500 -0.0065437216 -0.0065437216 6.9419574e-08 4.0003612e-07 9.3879849e-08 -2.8565725e-07 -0.0065437216 0 7021600 -0.0065437219 -0.0065437219 6.9168625e-08 3.9844838e-07 9.3514443e-08 -2.8445695e-07 -0.0065437219 0 7021700 -0.0065437223 -0.0065437223 6.8918932e-08 3.9686973e-07 9.31511e-08 -2.8326404e-07 -0.0065437223 0 7021800 -0.0065437227 -0.0065437227 6.8670495e-08 3.9530016e-07 9.2789813e-08 -2.8207849e-07 -0.0065437227 0 7021900 -0.006543723 -0.006543723 6.8423304e-08 3.937396e-07 9.243057e-08 -2.8090026e-07 -0.006543723 0 7022000 -0.0065437234 -0.0065437234 6.8177376e-08 3.9218802e-07 9.2073371e-08 -2.7972927e-07 -0.0065437234 0 7022100 -0.0065437237 -0.0065437237 6.7932699e-08 3.906454e-07 9.1718201e-08 -2.7856551e-07 -0.0065437237 0 7022200 -0.0065437241 -0.0065437241 6.7689286e-08 3.8911168e-07 9.1365059e-08 -2.7740888e-07 -0.0065437241 0 7022300 -0.0065437245 -0.0065437245 6.7447114e-08 3.8758683e-07 9.1013926e-08 -2.7625941e-07 -0.0065437245 0 7022400 -0.0065437248 -0.0065437248 6.72062e-08 3.8607078e-07 9.0664803e-08 -2.7511698e-07 -0.0065437248 0 7022500 -0.0065437252 -0.0065437252 6.6966537e-08 3.8456352e-07 9.0317678e-08 -2.7398159e-07 -0.0065437252 0 7022600 -0.0065437255 -0.0065437255 6.6728122e-08 3.8306499e-07 8.997254e-08 -2.7285317e-07 -0.0065437255 0 7022700 -0.0065437259 -0.0065437259 6.649096e-08 3.8157517e-07 8.9629378e-08 -2.7173167e-07 -0.0065437259 0 7022800 -0.0065437262 -0.0065437262 6.6255039e-08 3.8009399e-07 8.9288193e-08 -2.7061706e-07 -0.0065437262 0 7022900 -0.0065437266 -0.0065437266 6.6020357e-08 3.786214e-07 8.8948954e-08 -2.6950928e-07 -0.0065437266 0 7023000 -0.0065437269 -0.0065437269 6.5786921e-08 3.7715739e-07 8.8611681e-08 -2.6840831e-07 -0.0065437269 0 7023100 -0.0065437273 -0.0065437273 6.5554717e-08 3.7570187e-07 8.8276339e-08 -2.6731406e-07 -0.0065437273 0 7023200 -0.0065437276 -0.0065437276 6.5323751e-08 3.7425482e-07 8.7942933e-08 -2.662265e-07 -0.0065437276 0 7023300 -0.0065437279 -0.0065437279 6.5094011e-08 3.7281619e-07 8.7611445e-08 -2.6514561e-07 -0.0065437279 0 7023400 -0.0065437283 -0.0065437283 6.4865498e-08 3.7138593e-07 8.7281859e-08 -2.640713e-07 -0.0065437283 0 7023500 -0.0065437286 -0.0065437286 6.4638208e-08 3.6996399e-07 8.6954179e-08 -2.6300355e-07 -0.0065437286 0 7023521 -0.0065437287 -0.0065437287 6.4590631e-08 3.6966644e-07 8.6885607e-08 -2.6278015e-07 -0.0065437287 0 Loop time of 43.9628 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654368604496 -0.00654372868153 -0.0065437286849 Force two-norm initial, final = 3.28456e-06 1.83635e-06 Force max component initial, final = 2.17132e-06 3.69936e-07 Final line search alpha, max atom move = 1 3.69936e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 39.602 | 39.602 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0803 | 1.0803 | 1.0803 | 0.0 | 2.46 Output | 0.019643 | 0.019643 | 0.019643 | 0.0 | 0.04 Modify | 0.047478 | 0.047478 | 0.047478 | 0.0 | 0.11 Other | | 3.213 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7023521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7023521 -0.006544259 -0.006544259 -0.00075694688 0.00068870949 -4.7060552e-05 -0.0029124896 -0.006544259 0 7023600 -0.0065442598 -0.0065442598 -4.1777404e-07 4.2484434e-06 -1.2913317e-06 -4.2104339e-06 -0.0065442598 0 7023700 -0.0065442602 -0.0065442602 -3.8637783e-07 -1.2444794e-06 -3.4199735e-07 4.2734326e-07 -0.0065442602 0 7023800 -0.0065442607 -0.0065442607 -3.7363542e-07 -1.2123032e-06 -3.2286123e-07 4.1425817e-07 -0.0065442607 0 7023900 -0.0065442611 -0.0065442611 -3.6132684e-07 -1.1716658e-06 -3.1205026e-07 3.9973549e-07 -0.0065442611 0 7024000 -0.0065442615 -0.0065442615 -3.4943671e-07 -1.1322624e-06 -3.0160575e-07 3.8555806e-07 -0.0065442615 0 7024100 -0.0065442619 -0.0065442619 -3.379491e-07 -1.0940779e-06 -2.9149159e-07 3.7172221e-07 -0.0065442619 0 7024200 -0.0065442623 -0.0065442623 -3.2684877e-07 -1.0570734e-06 -2.8169662e-07 3.5822377e-07 -0.0065442623 0 7024300 -0.0065442627 -0.0065442627 -3.1612114e-07 -1.0212114e-06 -2.7221019e-07 3.4505816e-07 -0.0065442627 0 7024400 -0.0065442631 -0.0065442631 -3.0575224e-07 -9.864554e-07 -2.6302197e-07 3.3222064e-07 -0.0065442631 0 7024500 -0.0065442635 -0.0065442635 -2.957287e-07 -9.5277025e-07 -2.5412204e-07 3.1970618e-07 -0.0065442635 0 7024600 -0.0065442638 -0.0065442638 -2.8603771e-07 -9.2012186e-07 -2.4550083e-07 3.0750957e-07 -0.0065442638 0 7024700 -0.0065442642 -0.0065442642 -2.76667e-07 -8.8847734e-07 -2.3714909e-07 2.9562543e-07 -0.0065442642 0 7024800 -0.0065442645 -0.0065442645 -2.6760482e-07 -8.578048e-07 -2.2905794e-07 2.8404827e-07 -0.0065442645 0 7024900 -0.0065442649 -0.0065442649 -2.5883989e-07 -8.2807338e-07 -2.2121875e-07 2.7277245e-07 -0.0065442649 0 7025000 -0.0065442652 -0.0065442652 -2.5036142e-07 -7.9925326e-07 -2.1362326e-07 2.6179226e-07 -0.0065442652 0 7025100 -0.0065442656 -0.0065442656 -2.4215901e-07 -7.7131557e-07 -2.0626343e-07 2.5110196e-07 -0.0065442656 0 7025200 -0.0065442659 -0.0065442659 -2.3422275e-07 -7.4423238e-07 -1.9913156e-07 2.4069568e-07 -0.0065442659 0 7025300 -0.0065442662 -0.0065442662 -2.2654307e-07 -7.1797666e-07 -1.9222018e-07 2.3056762e-07 -0.0065442662 0 7025400 -0.0065442665 -0.0065442665 -2.1911083e-07 -6.9252226e-07 -1.855221e-07 2.2071186e-07 -0.0065442665 0 7025500 -0.0065442668 -0.0065442668 -2.1191725e-07 -6.6784391e-07 -1.7903038e-07 2.1112255e-07 -0.0065442668 0 7025600 -0.0065442671 -0.0065442671 -2.0495386e-07 -6.439171e-07 -1.7273832e-07 2.0179384e-07 -0.0065442671 0 7025700 -0.0065442674 -0.0065442674 -1.9821255e-07 -6.2071815e-07 -1.666394e-07 1.927199e-07 -0.0065442674 0 7025800 -0.0065442677 -0.0065442677 -1.9168556e-07 -5.9822416e-07 -1.6072743e-07 1.8389491e-07 -0.0065442677 0 7025900 -0.006544268 -0.006544268 -1.8536538e-07 -5.7641292e-07 -1.5499633e-07 1.7531312e-07 -0.006544268 0 7026000 -0.0065442683 -0.0065442683 -1.7924481e-07 -5.5526299e-07 -1.4944027e-07 1.6696884e-07 -0.0065442683 0 7026100 -0.0065442686 -0.0065442686 -1.7331696e-07 -5.3475362e-07 -1.4405363e-07 1.5885639e-07 -0.0065442686 0 7026200 -0.0065442689 -0.0065442689 -1.6757514e-07 -5.1486469e-07 -1.3883097e-07 1.5097022e-07 -0.0065442689 0 7026300 -0.0065442691 -0.0065442691 -1.6201301e-07 -4.9557678e-07 -1.3376702e-07 1.4330478e-07 -0.0065442691 0 7026400 -0.0065442694 -0.0065442694 -1.5662436e-07 -4.7687105e-07 -1.2885671e-07 1.3585467e-07 -0.0065442694 0 7026500 -0.0065442697 -0.0065442697 -1.5140331e-07 -4.5872931e-07 -1.2409512e-07 1.2861451e-07 -0.0065442697 0 7026600 -0.00654427 -0.00654427 -1.4634415e-07 -4.4113393e-07 -1.1947753e-07 1.2157901e-07 -0.00654427 0 7026700 -0.0065442702 -0.0065442702 -1.4144139e-07 -4.2406785e-07 -1.1499935e-07 1.1474302e-07 -0.0065442702 0 7026800 -0.0065442705 -0.0065442705 -1.3668978e-07 -4.0751459e-07 -1.1065615e-07 1.081014e-07 -0.0065442705 0 7026900 -0.0065442707 -0.0065442707 -1.3208422e-07 -3.9145816e-07 -1.0644366e-07 1.0164917e-07 -0.0065442707 0 7027000 -0.006544271 -0.006544271 -1.2761981e-07 -3.758831e-07 -1.0235772e-07 9.5381394e-08 -0.006544271 0 7027100 -0.0065442713 -0.0065442713 -1.2329185e-07 -3.6077447e-07 -9.8394359e-08 8.9293272e-08 -0.0065442713 0 7027200 -0.0065442715 -0.0065442715 -1.190958e-07 -3.4611777e-07 -9.4549701e-08 8.3380066e-08 -0.0065442715 0 7027300 -0.0065442718 -0.0065442718 -1.1502729e-07 -3.3189899e-07 -9.082001e-08 7.763713e-08 -0.0065442718 0 7027400 -0.006544272 -0.006544272 -1.1108209e-07 -3.1810456e-07 -8.7201667e-08 7.2059969e-08 -0.006544272 0 7027500 -0.0065442722 -0.0065442722 -1.0725616e-07 -3.0472139e-07 -8.3691209e-08 6.6644115e-08 -0.0065442722 0 7027600 -0.0065442725 -0.0065442725 -1.0354556e-07 -2.9173671e-07 -8.0285218e-08 6.1385245e-08 -0.0065442725 0 7027700 -0.0065442727 -0.0065442727 -9.9946542e-08 -2.7913828e-07 -7.6980464e-08 5.6279113e-08 -0.0065442727 0 7027800 -0.006544273 -0.006544273 -9.6455451e-08 -2.6691416e-07 -7.3773766e-08 5.132157e-08 -0.006544273 0 7027900 -0.0065442732 -0.0065442732 -9.306878e-08 -2.5505282e-07 -7.0662086e-08 4.6508567e-08 -0.0065442732 0 7028000 -0.0065442734 -0.0065442734 -8.9783137e-08 -2.4354311e-07 -6.7642459e-08 4.183616e-08 -0.0065442734 0 7028100 -0.0065442737 -0.0065442737 -8.6595266e-08 -2.3237423e-07 -6.4712039e-08 3.7300474e-08 -0.0065442737 0 7028200 -0.0065442739 -0.0065442739 -8.3502016e-08 -2.2153574e-07 -6.1868048e-08 3.2897738e-08 -0.0065442739 0 7028300 -0.0065442741 -0.0065442741 -8.0500352e-08 -2.110175e-07 -5.9107839e-08 2.8624287e-08 -0.0065442741 0 7028400 -0.0065442744 -0.0065442744 -7.7587326e-08 -2.0080972e-07 -5.64288e-08 2.447654e-08 -0.0065442744 0 7028500 -0.0065442746 -0.0065442746 -7.4760115e-08 -1.9090289e-07 -5.3828444e-08 2.0450994e-08 -0.0065442746 0 7028600 -0.0065442748 -0.0065442748 -7.201599e-08 -1.8128785e-07 -5.1304345e-08 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-1.3791378e-08 -0.0065442768 0 7029600 -0.006544277 -0.006544277 -4.8606333e-08 -9.9361582e-08 -2.9778148e-08 -1.6679271e-08 -0.006544277 0 7029700 -0.0065442772 -0.0065442772 -4.6620434e-08 -9.2426978e-08 -2.7953859e-08 -1.9480464e-08 -0.0065442772 0 7029800 -0.0065442774 -0.0065442774 -4.4691273e-08 -8.5694189e-08 -2.6182217e-08 -2.2197414e-08 -0.0065442774 0 7029900 -0.0065442777 -0.0065442777 -4.2817121e-08 -7.9157175e-08 -2.4461651e-08 -2.4832535e-08 -0.0065442777 0 7030000 -0.0065442779 -0.0065442779 -4.0996265e-08 -7.2810051e-08 -2.27906e-08 -2.7388144e-08 -0.0065442779 0 7030100 -0.0065442781 -0.0065442781 -3.9227105e-08 -6.6647185e-08 -2.1167604e-08 -2.9866526e-08 -0.0065442781 0 7030200 -0.0065442783 -0.0065442783 -3.7508049e-08 -6.0663046e-08 -1.9591219e-08 -3.2269883e-08 -0.0065442783 0 7030300 -0.0065442785 -0.0065442785 -3.5837578e-08 -5.485233e-08 -1.8060061e-08 -3.4600344e-08 -0.0065442785 0 7030400 -0.0065442787 -0.0065442787 -3.4214211e-08 -4.9209852e-08 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2.859696e-08 4.0034607e-09 -6.7480351e-08 -0.0065442823 0 7032300 -0.0065442824 -0.0065442824 -1.0673537e-08 3.1836407e-08 4.8640729e-09 -6.872109e-08 -0.0065442824 0 7032400 -0.0065442826 -0.0065442826 -9.7462854e-09 3.4982926e-08 5.7004417e-09 -6.9922224e-08 -0.0065442826 0 7032500 -0.0065442828 -0.0065442828 -8.8441314e-09 3.8039208e-08 6.5132566e-09 -7.1084859e-08 -0.0065442828 0 7032600 -0.006544283 -0.006544283 -7.9663667e-09 4.1007823e-08 7.303195e-09 -7.2210118e-08 -0.006544283 0 7032700 -0.0065442832 -0.0065442832 -7.1122811e-09 4.3891302e-08 8.0709043e-09 -7.3299049e-08 -0.0065442832 0 7032800 -0.0065442834 -0.0065442834 -6.2812107e-09 4.6692054e-08 8.8170145e-09 -7.4352701e-08 -0.0065442834 0 7032900 -0.0065442836 -0.0065442836 -5.4724788e-09 4.9412475e-08 9.5421512e-09 -7.5372062e-08 -0.0065442836 0 7033000 -0.0065442838 -0.0065442838 -4.6854621e-09 5.2054822e-08 1.0246904e-08 -7.6358112e-08 -0.0065442838 0 7033100 -0.0065442839 -0.0065442839 -3.9195432e-09 5.4621332e-08 1.0931852e-08 -7.7311813e-08 -0.0065442839 0 7033200 -0.0065442841 -0.0065442841 -3.174131e-09 5.7114134e-08 1.159755e-08 -7.8234076e-08 -0.0065442841 0 7033300 -0.0065442843 -0.0065442843 -2.4486329e-09 5.953535e-08 1.2244541e-08 -7.912579e-08 -0.0065442843 0 7033400 -0.0065442845 -0.0065442845 -1.7425007e-09 6.188698e-08 1.2873346e-08 -7.9987829e-08 -0.0065442845 0 7033500 -0.0065442847 -0.0065442847 -1.0551754e-09 6.417101e-08 1.348449e-08 -8.0821026e-08 -0.0065442847 0 7033521 -0.0065442847 -0.0065442847 -9.1318007e-10 6.464224e-08 1.3610629e-08 -8.0992409e-08 -0.0065442847 0 Loop time of 43.8598 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065442590034 -0.00654428471198 -0.00654428471379 Force two-norm initial, final = 8.21574e-06 1.34752e-06 Force max component initial, final = 7.70612e-06 2.67641e-07 Final line search alpha, max atom move = 1 2.67641e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.383 | 39.383 | 39.383 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99813 | 0.99813 | 0.99813 | 0.0 | 2.28 Output | 0.023917 | 0.023917 | 0.023917 | 0.0 | 0.05 Modify | 0.071898 | 0.071898 | 0.071898 | 0.0 | 0.16 Other | | 3.383 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7033521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7033521 -0.0065454797 -0.0065454797 -0.0017207774 0.0011639634 -0.00071575912 -0.0056105365 -0.0065454797 0 7033600 -0.006545482 -0.006545482 -9.8653132e-07 9.7948704e-06 -5.2806219e-06 -7.4738424e-06 -0.006545482 0 7033700 -0.006545483 -0.006545483 -9.2415083e-07 -2.8562895e-06 -8.6731359e-07 9.5115055e-07 -0.006545483 0 7033800 -0.006545484 -0.006545484 -8.9636194e-07 -2.8030633e-06 -8.2171232e-07 9.3568982e-07 -0.006545484 0 7033900 -0.0065454849 -0.0065454849 -8.6954405e-07 -2.7268586e-06 -7.9888079e-07 9.1710723e-07 -0.0065454849 0 7034000 -0.0065454858 -0.0065454858 -8.4366457e-07 -2.6527954e-06 -7.7680729e-07 8.9860898e-07 -0.0065454858 0 7034100 -0.0065454866 -0.0065454866 -8.1868519e-07 -2.5808735e-06 -7.554028e-07 8.8022076e-07 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-0.00654551 -0.00654551 -8.3121568e-08 -2.5761686e-07 -7.6620957e-08 8.4873115e-08 -0.00654551 0 7043300 -0.0065455101 -0.0065455101 -8.1320282e-08 -2.5149365e-07 -7.484309e-08 8.23759e-08 -0.0065455101 0 7043400 -0.0065455102 -0.0065455102 -7.9560883e-08 -2.4551287e-07 -7.3106271e-08 7.9936492e-08 -0.0065455102 0 7043500 -0.0065455103 -0.0065455103 -7.7842245e-08 -2.3967075e-07 -7.1409416e-08 7.7553435e-08 -0.0065455103 0 7043521 -0.0065455104 -0.0065455104 -7.7486404e-08 -2.3846117e-07 -7.1058054e-08 7.7060018e-08 -0.0065455104 0 Loop time of 43.951 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654547972786 -0.00654551036046 -0.00654551036144 Force two-norm initial, final = 1.56332e-05 9.86821e-07 Force max component initial, final = 1.4844e-05 1.94804e-07 Final line search alpha, max atom move = 1 1.94804e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.17 | 1.17 | 1.17 | 0.0 | 2.66 Output | 0.0034366 | 0.0034366 | 0.0034366 | 0.0 | 0.01 Modify | 0.051737 | 0.051737 | 0.051737 | 0.0 | 0.12 Other | | 3.2 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7043521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7043521 -0.0065472089 -0.0065472089 -0.0024398229 0.0016782268 -0.0010162777 -0.0079814179 -0.0065472089 0 7043600 -0.0065472135 -0.0065472135 -1.5258913e-06 1.4306126e-05 -7.8175501e-06 -1.106625e-05 -0.0065472135 0 7043700 -0.0065472156 -0.0065472156 -1.436494e-06 -4.0059591e-06 -1.4129158e-06 1.1093929e-06 -0.0065472156 0 7043800 -0.0065472176 -0.0065472176 -1.3943558e-06 -3.9414985e-06 -1.3453332e-06 1.1037644e-06 -0.0065472176 0 7043900 -0.0065472195 -0.0065472195 -1.3537285e-06 -3.8431348e-06 -1.3107005e-06 1.0926497e-06 -0.0065472195 0 7044000 -0.0065472214 -0.0065472214 -1.3145568e-06 -3.7473898e-06 -1.2771795e-06 1.0808989e-06 -0.0065472214 0 7044100 -0.0065472231 -0.0065472231 -1.2767788e-06 -3.6542821e-06 -1.2446415e-06 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-0.0065472653 0 7053200 -0.0065472654 -0.0065472654 -1.6647467e-07 -5.2514597e-07 -1.7825602e-07 2.0397797e-07 -0.0065472654 0 7053300 -0.0065472655 -0.0065472655 -1.6363591e-07 -5.1614596e-07 -1.7522774e-07 2.0046598e-07 -0.0065472655 0 7053400 -0.0065472656 -0.0065472656 -1.6085976e-07 -5.0734151e-07 -1.7226494e-07 1.9702716e-07 -0.0065472656 0 7053500 -0.0065472657 -0.0065472657 -1.5814458e-07 -4.9872762e-07 -1.6936595e-07 1.9365982e-07 -0.0065472657 0 7053521 -0.0065472657 -0.0065472657 -1.5758198e-07 -4.9694246e-07 -1.687651e-07 1.9296161e-07 -0.0065472657 0 Loop time of 43.8187 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654720890894 -0.00654726571721 -0.00654726571824 Force two-norm initial, final = 2.22578e-05 1.01456e-06 Force max component initial, final = 2.11141e-05 1.88929e-07 Final line search alpha, max atom move = 1 1.88929e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.772 | 39.772 | 39.772 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8463 | 0.8463 | 0.8463 | 0.0 | 1.93 Output | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.01 Modify | 0.031099 | 0.031099 | 0.031099 | 0.0 | 0.07 Other | | 3.166 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7053521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7053521 -0.0065493071 -0.0065493071 -0.0029083709 0.0024766949 -0.0012452302 -0.0099565775 -0.0065493071 0 7053600 -0.0065493146 -0.0065493146 -1.9845807e-06 2.0449847e-05 -1.1620257e-05 -1.4783332e-05 -0.0065493146 0 7053700 -0.0065493181 -0.0065493181 -1.8757303e-06 -4.5736461e-06 -1.9960546e-06 9.4250975e-07 -0.0065493181 0 7053800 -0.0065493215 -0.0065493215 -1.8214684e-06 -4.5158423e-06 -1.9034489e-06 9.5488589e-07 -0.0065493215 0 7053900 -0.0065493247 -0.0065493247 -1.7691862e-06 -4.4095792e-06 -1.8571142e-06 9.5913476e-07 -0.0065493247 0 7054000 -0.0065493278 -0.0065493278 -1.7188084e-06 -4.3060016e-06 -1.8122256e-06 9.6180217e-07 -0.0065493278 0 7054100 -0.0065493308 -0.0065493308 -1.6702519e-06 -4.2051667e-06 -1.768608e-06 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-0.0065494071 0 7063200 -0.0065494074 -0.0065494074 -2.4690527e-07 -7.1046457e-07 -2.9686399e-07 2.6661276e-07 -0.0065494074 0 7063300 -0.0065494076 -0.0065494076 -2.4316438e-07 -6.9980122e-07 -2.9243882e-07 2.6274691e-07 -0.0065494076 0 7063400 -0.0065494078 -0.0065494078 -2.3950309e-07 -6.8936015e-07 -2.8810554e-07 2.5895643e-07 -0.0065494078 0 7063500 -0.006549408 -0.006549408 -2.3591932e-07 -6.7913584e-07 -2.8386186e-07 2.5523973e-07 -0.006549408 0 7063521 -0.006549408 -0.006549408 -2.3517639e-07 -6.7701578e-07 -2.8298185e-07 2.5446845e-07 -0.006549408 0 Loop time of 43.839 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654930708586 -0.00654940802511 -0.00654940802717 Force two-norm initial, final = 2.80197e-05 1.43276e-06 Force max component initial, final = 2.63342e-05 3.51782e-07 Final line search alpha, max atom move = 1 3.51782e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.252 | 39.252 | 39.252 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1989 | 1.1989 | 1.1989 | 0.0 | 2.73 Output | 0.0033789 | 0.0033789 | 0.0033789 | 0.0 | 0.01 Modify | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.12 Other | | 3.333 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7063521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7063521 -0.0065519358 -0.0065519358 -0.0035791236 0.0024763409 -0.0015482959 -0.011665416 -0.0065519358 0 7063600 -0.0065519462 -0.0065519462 -2.3709498e-06 2.3334494e-05 -1.2590836e-05 -1.7856508e-05 -0.0065519462 0 7063700 -0.0065519515 -0.0065519515 -2.2425465e-06 -4.6171039e-06 -2.6442262e-06 5.3369064e-07 -0.0065519515 0 7063800 -0.0065519565 -0.0065519565 -2.1781584e-06 -4.5682015e-06 -2.5350867e-06 5.6881298e-07 -0.0065519565 0 7063900 -0.0065519613 -0.0065519613 -2.1161644e-06 -4.4653755e-06 -2.4763079e-06 5.9319028e-07 -0.0065519613 0 7064000 -0.0065519659 -0.0065519659 -2.0564636e-06 -4.3650551e-06 -2.4192787e-06 6.1494288e-07 -0.0065519659 0 7064100 -0.0065519704 -0.0065519704 -1.9989544e-06 -4.2673163e-06 -2.3638045e-06 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2.8164734e-07 -0.0065522119 0 7073200 -0.0065522124 -0.0065522124 -3.2487977e-07 -8.0773397e-07 -4.4473526e-07 2.7782992e-07 -0.0065522124 0 7073300 -0.0065522128 -0.0065522128 -3.2033251e-07 -7.9649516e-07 -4.3858522e-07 2.7408284e-07 -0.0065522128 0 7073400 -0.0065522132 -0.0065522132 -3.158796e-07 -7.8548416e-07 -4.3255949e-07 2.7040484e-07 -0.0065522132 0 7073500 -0.0065522136 -0.0065522136 -3.115186e-07 -7.7469549e-07 -4.2665506e-07 2.6679474e-07 -0.0065522136 0 7073521 -0.0065522137 -0.0065522137 -3.1061425e-07 -7.724576e-07 -4.2543026e-07 2.6604512e-07 -0.0065522137 0 Loop time of 43.994 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655193577627 -0.00655221370911 -0.00655221371323 Force two-norm initial, final = 3.26644e-05 2.02927e-06 Force max component initial, final = 3.08468e-05 5.13145e-07 Final line search alpha, max atom move = 1 5.13145e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0695 | 1.0695 | 1.0695 | 0.0 | 2.43 Output | 0.023748 | 0.023748 | 0.023748 | 0.0 | 0.05 Modify | 0.07199 | 0.07199 | 0.07199 | 0.0 | 0.16 Other | | 3.231 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7073521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7073521 -0.0065550131 -0.0065550131 -0.0039196309 0.0027512828 -0.0017795242 -0.012730651 -0.0065550131 0 7073600 -0.0065550261 -0.0065550261 -2.5791773e-06 2.7649043e-05 -1.4968066e-05 -2.0418509e-05 -0.0065550261 0 7073700 -0.0065550329 -0.0065550329 -2.442346e-06 -4.0059832e-06 -3.320999e-06 -5.5787006e-11 -0.0065550329 0 7073800 -0.0065550395 -0.0065550395 -2.3728255e-06 -3.9817467e-06 -3.1927548e-06 5.602506e-08 -0.0065550395 0 7073900 -0.0065550458 -0.0065550458 -2.3059262e-06 -3.8949345e-06 -3.1219835e-06 9.9139247e-08 -0.0065550458 0 7074000 -0.0065550518 -0.0065550518 -2.2415307e-06 -3.8101752e-06 -3.0532332e-06 1.3881635e-07 -0.0065550518 0 7074100 -0.0065550576 -0.0065550576 -2.1795265e-06 -3.7275769e-06 -2.9862846e-06 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-0.0065552358 0 7083200 -0.0065552365 -0.0065552365 -3.787045e-07 -7.5398868e-07 -6.0236143e-07 2.202366e-07 -0.0065552365 0 7083300 -0.0065552372 -0.0065552372 -3.73807e-07 -7.4417197e-07 -5.9454307e-07 2.1729405e-07 -0.0065552372 0 7083400 -0.0065552379 -0.0065552379 -3.6900797e-07 -7.3454844e-07 -5.8687842e-07 2.1440294e-07 -0.0065552379 0 7083500 -0.0065552386 -0.0065552386 -3.643049e-07 -7.251135e-07 -5.7936379e-07 2.1156258e-07 -0.0065552386 0 7083521 -0.0065552387 -0.0065552387 -3.6332922e-07 -7.2315571e-07 -5.7780444e-07 2.109725e-07 -0.0065552387 0 Loop time of 44.0417 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655501312596 -0.00655523869949 -0.00655523870633 Force two-norm initial, final = 3.57728e-05 2.61432e-06 Force max component initial, final = 3.36537e-05 6.53056e-07 Final line search alpha, max atom move = 1 6.53056e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1548 | 1.1548 | 1.1548 | 0.0 | 2.62 Output | 0.019754 | 0.019754 | 0.019754 | 0.0 | 0.04 Modify | 0.047512 | 0.047512 | 0.047512 | 0.0 | 0.11 Other | | 3.214 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7083521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083521 -0.0065580262 -0.0065580262 -0.0038401621 0.0033310098 -0.0019159431 -0.012935553 -0.0065580262 0 7083600 -0.0065580404 -0.0065580404 -2.5358889e-06 3.3224946e-05 -1.8783762e-05 -2.2048851e-05 -0.0065580404 0 7083700 -0.0065580482 -0.0065580482 -2.4041102e-06 -2.7542985e-06 -3.927924e-06 -5.3010802e-07 -0.0065580482 0 7083800 -0.0065580556 -0.0065580556 -2.3365435e-06 -2.7689415e-06 -3.7798739e-06 -4.6081502e-07 -0.0065580556 0 7083900 -0.0065580628 -0.0065580628 -2.2715525e-06 -2.7093425e-06 -3.6993343e-06 -4.0598066e-07 -0.0065580628 0 7084000 -0.0065580697 -0.0065580697 -2.2090149e-06 -2.6511199e-06 -3.6210229e-06 -3.5490207e-07 -0.0065580697 0 7084100 -0.0065580763 -0.0065580763 -2.1488199e-06 -2.5944251e-06 -3.5446905e-06 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-7.7458428e-07 1.1341716e-07 -0.0065582969 0 7093200 -0.0065582979 -0.0065582979 -4.0455962e-07 -5.6032186e-07 -7.6497238e-07 1.1161536e-07 -0.0065582979 0 7093300 -0.0065582989 -0.0065582989 -3.9972523e-07 -5.5347301e-07 -7.5554612e-07 1.0984342e-07 -0.0065582989 0 7093400 -0.0065582999 -0.0065582999 -3.949851e-07 -5.4675539e-07 -7.4630115e-07 1.0810123e-07 -0.0065582999 0 7093500 -0.0065583008 -0.0065583008 -3.9033682e-07 -5.4016593e-07 -7.3723323e-07 1.063887e-07 -0.0065583008 0 7093521 -0.006558301 -0.006558301 -3.8937213e-07 -5.3879814e-07 -7.3535107e-07 1.0603282e-07 -0.006558301 0 Loop time of 43.8967 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655802624115 -0.00655830102771 -0.0065583010374 Force two-norm initial, final = 3.67817e-05 3.11347e-06 Force max component initial, final = 3.41847e-05 7.60438e-07 Final line search alpha, max atom move = 1 7.60438e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.825 | 39.825 | 39.825 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.30 Output | 0.0033691 | 0.0033691 | 0.0033691 | 0.0 | 0.01 Modify | 0.092278 | 0.092278 | 0.092278 | 0.0 | 0.21 Other | | 2.965 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7093521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7093521 -0.0065610895 -0.0065610895 -0.003797886 0.0028794357 -0.0019780581 -0.012295036 -0.0065610895 0 7093600 -0.0065611029 -0.0065611029 -2.2767938e-06 3.2734917e-05 -1.8173404e-05 -2.1391894e-05 -0.0065611029 0 7093700 -0.0065611106 -0.0065611106 -2.155264e-06 -1.2258014e-06 -4.3668196e-06 -8.7317104e-07 -0.0065611106 0 7093800 -0.0065611181 -0.0065611181 -2.0957493e-06 -1.2681912e-06 -4.2164973e-06 -8.025594e-07 -0.0065611181 0 7093900 -0.0065611253 -0.0065611253 -2.0385322e-06 -1.2398284e-06 -4.1294462e-06 -7.46322e-07 -0.0065611253 0 7094000 -0.0065611323 -0.0065611323 -1.9834924e-06 -1.2121391e-06 -4.0447162e-06 -6.9362184e-07 -0.0065611323 0 7094100 -0.006561139 -0.006561139 -1.9305304e-06 -1.1852784e-06 -3.9620704e-06 -6.4424239e-07 -0.006561139 0 7094200 -0.0065611456 -0.0065611456 -1.8795522e-06 -1.1592164e-06 -3.8814531e-06 -5.9798698e-07 -0.0065611456 0 7094300 -0.0065611518 -0.0065611518 -1.8304683e-06 -1.1339242e-06 -3.8028103e-06 -5.5467036e-07 -0.0065611518 0 7094400 -0.0065611579 -0.0065611579 -1.7831938e-06 -1.1093738e-06 -3.7260897e-06 -5.1411801e-07 -0.0065611579 0 7094500 -0.0065611638 -0.0065611638 -1.7376483e-06 -1.0855388e-06 -3.6512405e-06 -4.7616554e-07 -0.0065611638 0 7094600 -0.0065611695 -0.0065611695 -1.6937551e-06 -1.0623937e-06 -3.5782136e-06 -4.4065809e-07 -0.0065611695 0 7094700 -0.006561175 -0.006561175 -1.6514416e-06 -1.0399141e-06 -3.506961e-06 -4.0744977e-07 -0.006561175 0 7094800 -0.0065611804 -0.0065611804 -1.6106387e-06 -1.0180768e-06 -3.4374361e-06 -3.764032e-07 -0.0065611804 0 7094900 -0.0065611856 -0.0065611856 -1.5712807e-06 -9.968594e-07 -3.3695939e-06 -3.4738895e-07 -0.0065611856 0 7095000 -0.0065611906 -0.0065611906 -1.5333053e-06 -9.7624056e-07 -3.3033903e-06 -3.2028507e-07 -0.0065611906 0 7095100 -0.0065611955 -0.0065611955 -1.4966531e-06 -9.5619974e-07 -3.2387827e-06 -2.9497678e-07 -0.0065611955 0 7095200 -0.0065612002 -0.0065612002 -1.4612676e-06 -9.3671727e-07 -3.1757296e-06 -2.7135587e-07 -0.0065612002 0 7095300 -0.0065612048 -0.0065612048 -1.4270952e-06 -9.1777429e-07 -3.1141907e-06 -2.4932053e-07 -0.0065612048 0 7095400 -0.0065612093 -0.0065612093 -1.3940847e-06 -8.9935272e-07 -3.0541267e-06 -2.2877478e-07 -0.0065612093 0 7095500 -0.0065612137 -0.0065612137 -1.3621877e-06 -8.8143517e-07 -2.9954995e-06 -2.0962827e-07 -0.0065612137 0 7095600 -0.0065612179 -0.0065612179 -1.3313576e-06 -8.6400494e-07 -2.938272e-06 -1.9179594e-07 -0.0065612179 0 7095700 -0.006561222 -0.006561222 -1.3015506e-06 -8.4704605e-07 -2.8824081e-06 -1.7519764e-07 -0.006561222 0 7095800 -0.006561226 -0.006561226 -1.2727246e-06 -8.3054309e-07 -2.8278727e-06 -1.5975789e-07 -0.006561226 0 7095900 -0.0065612299 -0.0065612299 -1.2448395e-06 -8.1448125e-07 -2.7746316e-06 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-5.5329348e-08 -0.006561261 0 7096900 -0.0065612641 -0.0065612641 -1.0101742e-06 -6.7524827e-07 -2.3065243e-06 -4.8750001e-08 -0.0065612641 0 7097000 -0.0065612671 -0.0065612671 -9.9047545e-07 -6.6320902e-07 -2.265513e-06 -4.2704301e-08 -0.0065612671 0 7097100 -0.00656127 -0.00656127 -9.7136015e-07 -6.514714e-07 -2.2254511e-06 -3.7157925e-08 -0.00656127 0 7097200 -0.0065612729 -0.0065612729 -9.528065e-07 -6.4002634e-07 -2.1863146e-06 -3.2078559e-08 -0.0065612729 0 7097300 -0.0065612757 -0.0065612757 -9.3479365e-07 -6.2886509e-07 -2.14808e-06 -2.7435823e-08 -0.0065612757 0 7097400 -0.0065612784 -0.0065612784 -9.1730169e-07 -6.1797923e-07 -2.1107247e-06 -2.3201178e-08 -0.0065612784 0 7097500 -0.0065612811 -0.0065612811 -9.0031155e-07 -6.0736061e-07 -2.0742263e-06 -1.9347737e-08 -0.0065612811 0 7097600 -0.0065612838 -0.0065612838 -8.8380498e-07 -5.9700136e-07 -2.0385633e-06 -1.5850248e-08 -0.0065612838 0 7097700 -0.0065612864 -0.0065612864 -8.6776454e-07 -5.8689391e-07 -2.0037147e-06 -1.268496e-08 -0.0065612864 0 7097800 -0.0065612889 -0.0065612889 -8.5217351e-07 -5.7703092e-07 -1.96966e-06 -9.8295768e-09 -0.0065612889 0 7097900 -0.0065612914 -0.0065612914 -8.3701588e-07 -5.674053e-07 -1.9363792e-06 -7.2630994e-09 -0.0065612914 0 7098000 -0.0065612939 -0.0065612939 -8.2227633e-07 -5.5801022e-07 -1.9038529e-06 -4.9658254e-09 -0.0065612939 0 7098100 -0.0065612963 -0.0065612963 -8.0794017e-07 -5.4883905e-07 -1.8720622e-06 -2.9192533e-09 -0.0065612963 0 7098200 -0.0065612986 -0.0065612986 -7.9399333e-07 -5.398854e-07 -1.8409886e-06 -1.1059645e-09 -0.0065612986 0 7098300 -0.006561301 -0.006561301 -7.8042232e-07 -5.311431e-07 -1.8106142e-06 4.9036036e-10 -0.006561301 0 7098400 -0.0065613033 -0.0065613033 -7.6721422e-07 -5.2260615e-07 -1.7809216e-06 1.8850524e-09 -0.0065613033 0 7098500 -0.0065613055 -0.0065613055 -7.5435659e-07 -5.1426878e-07 -1.7518936e-06 3.0925513e-09 -0.0065613055 0 7098600 -0.0065613077 -0.0065613077 -7.4183758e-07 -5.0612539e-07 -1.7235137e-06 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7.4680421e-09 -0.006561326 0 7099600 -0.0065613279 -0.0065613279 -6.3296963e-07 -4.3425024e-07 -1.4720057e-06 7.3470673e-09 -0.0065613279 0 7099700 -0.0065613298 -0.0065613298 -6.2351293e-07 -4.2791852e-07 -1.4497758e-06 7.1555593e-09 -0.0065613298 0 7099800 -0.0065613316 -0.0065613316 -6.1428396e-07 -4.2172599e-07 -1.4280256e-06 6.8997067e-09 -0.0065613316 0 7099900 -0.0065613334 -0.0065613334 -6.0527563e-07 -4.1566895e-07 -1.4067432e-06 6.5852868e-09 -0.0065613334 0 7100000 -0.0065613352 -0.0065613352 -5.964811e-07 -4.0974381e-07 -1.3859172e-06 6.2177473e-09 -0.0065613352 0 7100100 -0.006561337 -0.006561337 -5.8789381e-07 -4.039471e-07 -1.3655364e-06 5.8020905e-09 -0.006561337 0 7100200 -0.0065613387 -0.0065613387 -5.7950742e-07 -3.9827545e-07 -1.3455899e-06 5.3430692e-09 -0.0065613387 0 7100300 -0.0065613404 -0.0065613404 -5.7131584e-07 -3.9272558e-07 -1.326067e-06 4.8450742e-09 -0.0065613404 0 7100400 -0.0065613421 -0.0065613421 -5.6331319e-07 -3.872943e-07 -1.3069575e-06 4.3122198e-09 -0.0065613421 0 7100500 -0.0065613438 -0.0065613438 -5.5549379e-07 -3.8197854e-07 -1.2882512e-06 3.748347e-09 -0.0065613438 0 7100600 -0.0065613454 -0.0065613454 -5.4785221e-07 -3.7677533e-07 -1.2699383e-06 3.1569936e-09 -0.0065613454 0 7100700 -0.0065613471 -0.0065613471 -5.4038316e-07 -3.7168174e-07 -1.2520093e-06 2.5415047e-09 -0.0065613471 0 7100800 -0.0065613487 -0.0065613487 -5.3308159e-07 -3.6669496e-07 -1.2344548e-06 1.9049538e-09 -0.0065613487 0 7100900 -0.0065613503 -0.0065613503 -5.2594258e-07 -3.6181226e-07 -1.2172657e-06 1.2502347e-09 -0.0065613503 0 7101000 -0.0065613518 -0.0065613518 -5.1896142e-07 -3.5703098e-07 -1.2004333e-06 5.8000812e-10 -0.0065613518 0 7101100 -0.0065613534 -0.0065613534 -5.1213354e-07 -3.5234854e-07 -1.1839488e-06 -1.0326187e-10 -0.0065613534 0 7101200 -0.0065613549 -0.0065613549 -5.0545455e-07 -3.4776245e-07 -1.167804e-06 -7.9725458e-10 -0.0065613549 0 7101300 -0.0065613564 -0.0065613564 -4.9892019e-07 -3.4327024e-07 -1.1519905e-06 -1.4998433e-09 -0.0065613564 0 7101400 -0.0065613579 -0.0065613579 -4.9252637e-07 -3.3886959e-07 -1.1365004e-06 -2.2090565e-09 -0.0065613579 0 7101500 -0.0065613594 -0.0065613594 -4.8626911e-07 -3.3455818e-07 -1.1213261e-06 -2.9230786e-09 -0.0065613594 0 7101600 -0.0065613609 -0.0065613609 -4.801446e-07 -3.3033379e-07 -1.1064598e-06 -3.6402251e-09 -0.0065613609 0 7101700 -0.0065613623 -0.0065613623 -4.7414912e-07 -3.2619424e-07 -1.0918942e-06 -4.3589117e-09 -0.0065613623 0 7101800 -0.0065613638 -0.0065613638 -4.6827913e-07 -3.2213743e-07 -1.0776222e-06 -5.0777782e-09 -0.0065613638 0 7101900 -0.0065613652 -0.0065613652 -4.6253114e-07 -3.1816133e-07 -1.0636367e-06 -5.7954209e-09 -0.0065613652 0 7102000 -0.0065613666 -0.0065613666 -4.5690182e-07 -3.1426394e-07 -1.0499308e-06 -6.5106789e-09 -0.0065613666 0 7102100 -0.006561368 -0.006561368 -4.5138794e-07 -3.104433e-07 -1.0364981e-06 -7.2224371e-09 -0.006561368 0 7102200 -0.0065613693 -0.0065613693 -4.4598637e-07 -3.0669756e-07 -1.0233319e-06 -7.9296821e-09 -0.0065613693 0 7102300 -0.0065613707 -0.0065613707 -4.406941e-07 -3.0302489e-07 -1.0104259e-06 -8.6314754e-09 -0.0065613707 0 7102400 -0.006561372 -0.006561372 -4.3550819e-07 -2.994235e-07 -9.9777408e-07 -9.3269876e-09 -0.006561372 0 7102500 -0.0065613734 -0.0065613734 -4.3042582e-07 -2.9589168e-07 -9.8537034e-07 -1.0015434e-08 -0.0065613734 0 7102600 -0.0065613747 -0.0065613747 -4.2544424e-07 -2.9242772e-07 -9.7320886e-07 -1.0696144e-08 -0.0065613747 0 7102700 -0.006561376 -0.006561376 -4.2056081e-07 -2.8903002e-07 -9.6128394e-07 -1.1368468e-08 -0.006561376 0 7102800 -0.0065613773 -0.0065613773 -4.1577295e-07 -2.8569697e-07 -9.4959003e-07 -1.2031854e-08 -0.0065613773 0 7102900 -0.0065613786 -0.0065613786 -4.1107818e-07 -2.8242702e-07 -9.3812173e-07 -1.2685779e-08 -0.0065613786 0 7103000 -0.0065613798 -0.0065613798 -4.0647408e-07 -2.7921867e-07 -9.2687377e-07 -1.332981e-08 -0.0065613798 0 7103100 -0.0065613811 -0.0065613811 -4.0195834e-07 -2.7607048e-07 -9.1584099e-07 -1.3963542e-08 -0.0065613811 0 7103200 -0.0065613823 -0.0065613823 -3.9752866e-07 -2.7298098e-07 -9.0501839e-07 -1.4586615e-08 -0.0065613823 0 7103300 -0.0065613835 -0.0065613835 -3.9318289e-07 -2.6994882e-07 -8.944011e-07 -1.5198739e-08 -0.0065613835 0 7103400 -0.0065613848 -0.0065613848 -3.8891887e-07 -2.6697263e-07 -8.8398435e-07 -1.579962e-08 -0.0065613848 0 7103500 -0.006561386 -0.006561386 -3.8473455e-07 -2.6405111e-07 -8.7376351e-07 -1.638903e-08 -0.006561386 0 7103521 -0.0065613862 -0.0065613862 -3.8386579e-07 -2.6344443e-07 -8.716416e-07 -1.6511335e-08 -0.0065613862 0 Loop time of 43.6643 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656108952203 -0.00656138621335 -0.00656138622535 Force two-norm initial, final = 3.49479e-05 3.46348e-06 Force max component initial, final = 3.2482e-05 8.23462e-07 Final line search alpha, max atom move = 1 8.23462e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0081 | 1.0081 | 1.0081 | 0.0 | 2.31 Output | 0.0033364 | 0.0033364 | 0.0033364 | 0.0 | 0.01 Modify | 0.11696 | 0.11696 | 0.11696 | 0.0 | 0.27 Other | | 2.799 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7103521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7103521 -0.0065637541 -0.0065637541 -0.003175255 0.002688504 -0.0019048674 -0.010309402 -0.0065637541 0 7103600 -0.0065637644 -0.0065637644 -1.7601474e-06 3.165451e-05 -1.8492996e-05 -1.8441955e-05 -0.0065637644 0 7103700 -0.0065637708 -0.0065637708 -1.6632864e-06 2.2145491e-07 -4.359322e-06 -8.5199224e-07 -0.0065637708 0 7103800 -0.006563777 -0.006563777 -1.6193784e-06 1.5273144e-07 -4.2139822e-06 -7.9688447e-07 -0.006563777 0 7103900 -0.006563783 -0.006563783 -1.57717e-06 1.518814e-07 -4.129071e-06 -7.5432026e-07 -0.006563783 0 7104000 -0.0065637888 -0.0065637888 -1.5365605e-06 1.5105296e-07 -4.0463952e-06 -7.1433931e-07 -0.0065637888 0 7104100 -0.0065637945 -0.0065637945 -1.4974769e-06 1.500821e-07 -3.9657312e-06 -6.7678162e-07 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7113200 -0.0065640199 -0.0065640199 -3.5135478e-07 2.6126561e-08 -9.6182678e-07 -1.1836413e-07 -0.0065640199 0 7113300 -0.0065640212 -0.0065640212 -3.4794257e-07 2.5566785e-08 -9.5122626e-07 -1.1816823e-07 -0.0065640212 0 7113400 -0.0065640225 -0.0065640225 -3.4459119e-07 2.5019494e-08 -9.4082214e-07 -1.1797092e-07 -0.0065640225 0 7113500 -0.0065640238 -0.0065640238 -3.4129912e-07 2.4484427e-08 -9.3060987e-07 -1.1777193e-07 -0.0065640238 0 7113521 -0.006564024 -0.006564024 -3.4061519e-07 2.4373593e-08 -9.2848927e-07 -1.177299e-07 -0.006564024 0 Loop time of 43.6353 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656375413374 -0.00656402403683 -0.00656402404951 Force two-norm initial, final = 2.97273e-05 3.56155e-06 Force max component initial, final = 2.72281e-05 8.17331e-07 Final line search alpha, max atom move = 1 8.17331e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.135 | 39.135 | 39.135 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91356 | 0.91356 | 0.91356 | 0.0 | 2.09 Output | 0.0034652 | 0.0034652 | 0.0034652 | 0.0 | 0.01 Modify | 0.031168 | 0.031168 | 0.031168 | 0.0 | 0.07 Other | | 3.552 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7113521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7113521 -0.0065656256 -0.0065656256 -0.0021107788 0.0022456029 -0.0016733433 -0.006904596 -0.0065656256 0 7113600 -0.0065656313 -0.0065656313 -1.0966263e-06 2.6345327e-05 -1.7047701e-05 -1.2587505e-05 -0.0065656313 0 7113700 -0.0065656353 -0.0065656353 -1.0335458e-06 9.892355e-07 -3.5970962e-06 -4.9277671e-07 -0.0065656353 0 7113800 -0.0065656391 -0.0065656391 -1.0093585e-06 9.1449067e-07 -3.4773363e-06 -4.6522999e-07 -0.0065656391 0 7113900 -0.0065656429 -0.0065656429 -9.8608219e-07 8.972964e-07 -3.4091878e-06 -4.4635513e-07 -0.0065656429 0 7114000 -0.0065656465 -0.0065656465 -9.6364952e-07 8.8057181e-07 -3.342854e-06 -4.2866639e-07 -0.0065656465 0 7114100 -0.0065656501 -0.0065656501 -9.4202266e-07 8.6416399e-07 -3.278148e-06 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move = 1 7.23835e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.848 | 39.848 | 39.848 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0497 | 1.0497 | 1.0497 | 0.0 | 2.40 Output | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 0.01 Modify | 0.010791 | 0.010791 | 0.010791 | 0.0 | 0.02 Other | | 2.893 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7123521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123521 -0.0065663177 -0.0065663177 -0.00062774881 0.0015387592 -0.001272635 -0.0021493706 -0.0065663177 0 7123600 -0.0065663194 -0.0065663194 -4.5134847e-07 1.6257522e-05 -1.3362395e-05 -4.2491719e-06 -0.0065663194 0 7123700 -0.0065663209 -0.0065663209 -4.2723664e-07 6.8802878e-07 -1.8252695e-06 -1.4446915e-07 -0.0065663209 0 7123800 -0.0065663225 -0.0065663225 -4.2074725e-07 6.3766555e-07 -1.7594472e-06 -1.4046011e-07 -0.0065663225 0 7123900 -0.006566324 -0.006566324 -4.1446659e-07 6.2623565e-07 -1.7298014e-06 -1.3983404e-07 -0.006566324 0 7124000 -0.0065663255 -0.0065663255 -4.0836419e-07 6.1517669e-07 -1.7009735e-06 -1.392958e-07 -0.0065663255 0 7124100 -0.006566327 -0.006566327 -4.0243322e-07 6.0437885e-07 -1.6728455e-06 -1.38833e-07 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-0.0065664224 -0.0065664224 -1.7677499e-07 1.9197797e-07 -5.9180473e-07 -1.3049821e-07 -0.0065664224 0 7133300 -0.0065664232 -0.0065664232 -1.7575283e-07 1.9040188e-07 -5.8746426e-07 -1.301961e-07 -0.0065664232 0 7133400 -0.006566424 -0.006566424 -1.7474344e-07 1.8885187e-07 -5.8319066e-07 -1.2989152e-07 -0.006566424 0 7133500 -0.0065664248 -0.0065664248 -1.7374655e-07 1.8732734e-07 -5.7898245e-07 -1.2958453e-07 -0.0065664248 0 7133521 -0.006566425 -0.006566425 -1.7353877e-07 1.8701037e-07 -5.781069e-07 -1.2951977e-07 -0.006566425 0 Loop time of 43.7389 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656631769575 -0.00656642494249 -0.00656642495035 Force two-norm initial, final = 8.70779e-06 2.8022e-06 Force max component initial, final = 5.67435e-06 5.50457e-07 Final line search alpha, max atom move = 1 5.50457e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.277 | 39.277 | 39.277 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0936 | 1.0936 | 1.0936 | 0.0 | 2.50 Output | 0.0034037 | 0.0034037 | 0.0034037 | 0.0 | 0.01 Modify | 0.010859 | 0.010859 | 0.010859 | 0.0 | 0.02 Other | | 3.354 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7133521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7133521 -0.0065655842 -0.0065655842 0.0011301906 0.00061407485 -0.00073521997 0.0035117171 -0.0065655842 0 7133600 -0.0065655855 -0.0065655855 2.3519769e-08 2.5782283e-06 -7.540916e-06 5.033247e-06 -0.0065655855 0 7133700 -0.0065655864 -0.0065655864 7.5100382e-09 -4.1438355e-07 9.072959e-07 -4.7038224e-07 -0.0065655864 0 7133800 -0.0065655872 -0.0065655872 5.3922084e-09 -4.1345206e-07 8.8868139e-07 -4.590527e-07 -0.0065655872 0 7133900 -0.0065655881 -0.0065655881 3.2779714e-09 -3.9892418e-07 8.5496027e-07 -4.4620218e-07 -0.0065655881 0 7134000 -0.0065655889 -0.0065655889 1.1788443e-09 -3.8482473e-07 8.2223543e-07 -4.3387416e-07 -0.0065655889 0 7134100 -0.0065655897 -0.0065655897 -9.0217388e-10 -3.7117849e-07 7.9051498e-07 -4.22043e-07 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-0.0065656383 0 7143200 -0.0065656388 -0.0065656388 -7.5539138e-08 3.1053682e-08 -1.5598229e-07 -1.016888e-07 -0.0065656388 0 7143300 -0.0065656392 -0.0065656392 -7.5591756e-08 3.1842579e-08 -1.5772514e-07 -1.0089271e-07 -0.0065656392 0 7143400 -0.0065656396 -0.0065656396 -7.5638037e-08 3.2607115e-08 -1.5940872e-07 -1.0011251e-07 -0.0065656396 0 7143500 -0.0065656401 -0.0065656401 -7.5678172e-08 3.3347979e-08 -1.6103473e-07 -9.9347761e-08 -0.0065656401 0 7143521 -0.0065656401 -0.0065656401 -7.5685834e-08 3.3500618e-08 -1.6136904e-07 -9.9189081e-08 -0.0065656401 0 Loop time of 43.685 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656558423723 -0.00656564013725 -0.00656564014153 Force two-norm initial, final = 1.00678e-05 2.06839e-06 Force max component initial, final = 9.27042e-06 3.97519e-07 Final line search alpha, max atom move = 1 3.97519e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98057 | 0.98057 | 0.98057 | 0.0 | 2.24 Output | 0.044121 | 0.044121 | 0.044121 | 0.0 | 0.10 Modify | 0.092346 | 0.092346 | 0.092346 | 0.0 | 0.21 Other | | 3.347 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7143521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143521 -0.0065634434 -0.0065634434 0.0029046682 -0.00041232546 -0.0001426019 0.009268932 -0.0065634434 0 7143600 -0.0065634494 -0.0065634494 3.0248636e-07 -1.1599356e-05 -5.4859563e-07 1.3055411e-05 -0.0065634494 0 7143700 -0.0065634523 -0.0065634523 2.4733341e-07 -1.3096436e-06 4.0874904e-06 -2.0358466e-06 -0.0065634523 0 7143800 -0.0065634551 -0.0065634551 2.4824006e-07 -1.2565056e-06 3.9646861e-06 -1.9634603e-06 -0.0065634551 0 7143900 -0.0065634578 -0.0065634578 2.4861397e-07 -1.2171072e-06 3.850396e-06 -1.8874469e-06 -0.0065634578 0 7144000 -0.0065634603 -0.0065634603 2.4848813e-07 -1.1791722e-06 3.7397006e-06 -1.8150641e-06 -0.0065634603 0 7144100 -0.0065634627 -0.0065634627 2.4790929e-07 -1.1426138e-06 3.6324586e-06 -1.7461169e-06 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-0.0065635244 -0.0065635244 2.0225551e-08 -1.0335881e-07 3.227317e-07 -1.5869624e-07 -0.0065635244 0 7153400 -0.0065635247 -0.0065635247 1.9252813e-08 -1.010603e-07 3.1481562e-07 -1.5599688e-07 -0.0065635247 0 7153500 -0.0065635249 -0.0065635249 1.8302237e-08 -9.8817312e-08 3.0708862e-07 -1.533646e-07 -0.0065635249 0 7153521 -0.0065635249 -0.0065635249 1.8105378e-08 -9.8353195e-08 3.054895e-07 -1.5282017e-07 -0.0065635249 0 Loop time of 43.7543 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656344337724 -0.00656352493089 -0.0065635249332 Force two-norm initial, final = 2.51415e-05 1.51801e-06 Force max component initial, final = 2.44702e-05 2.92893e-07 Final line search alpha, max atom move = 1 2.92893e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.167 | 39.167 | 39.167 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1382 | 1.1382 | 1.1382 | 0.0 | 2.60 Output | 0.019671 | 0.019671 | 0.019671 | 0.0 | 0.04 Modify | 0.051629 | 0.051629 | 0.051629 | 0.0 | 0.12 Other | | 3.378 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7153521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7153521 -0.006560192 -0.006560192 0.0044074096 -0.001381391 0.00040134129 0.014202278 -0.006560192 0 7153600 -0.0065602063 -0.0065602063 5.0299167e-07 -2.273571e-05 6.0915535e-06 1.8153131e-05 -0.0065602063 0 7153700 -0.0065602135 -0.0065602135 4.0999044e-07 -9.4915712e-07 6.9227865e-06 -4.7436581e-06 -0.0065602135 0 7153800 -0.0065602203 -0.0065602203 4.1997597e-07 -8.7943506e-07 6.6997146e-06 -4.5603517e-06 -0.0065602203 0 7153900 -0.0065602267 -0.0065602267 4.2836152e-07 -8.4650868e-07 6.5069428e-06 -4.3753496e-06 -0.0065602267 0 7154000 -0.0065602328 -0.0065602328 4.3524302e-07 -8.15201e-07 6.3206027e-06 -4.1996726e-06 -0.0065602328 0 7154100 -0.0065602386 -0.0065602386 4.4075209e-07 -7.8534385e-07 6.1403882e-06 -4.0327881e-06 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-0.0065603675 -0.0065603675 1.0594357e-07 -7.3169492e-08 7.3586061e-07 -3.4486041e-07 -0.0065603675 0 7163400 -0.0065603678 -0.0065603678 1.0411931e-07 -7.1861373e-08 7.2300501e-07 -3.387857e-07 -0.0065603678 0 7163500 -0.0065603681 -0.0065603681 1.0233355e-07 -7.0584862e-08 7.1044457e-07 -3.3285904e-07 -0.0065603681 0 7163521 -0.0065603681 -0.0065603681 1.0196335e-07 -7.032073e-08 7.078436e-07 -3.3163283e-07 -0.0065603681 0 Loop time of 43.6698 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656019197837 -0.00656036813025 -0.00656036813311 Force two-norm initial, final = 3.87141e-05 1.69186e-06 Force max component initial, final = 3.75011e-05 3.41252e-07 Final line search alpha, max atom move = 1 3.41252e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.155 | 39.155 | 39.155 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0493 | 1.0493 | 1.0493 | 0.0 | 2.40 Output | 0.044256 | 0.044256 | 0.044256 | 0.0 | 0.10 Modify | 0.010798 | 0.010798 | 0.010798 | 0.0 | 0.02 Other | | 3.411 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7163521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7163521 -0.0065562846 -0.0065562846 0.0054351417 -0.0021489813 0.00081504067 0.017639366 -0.0065562846 0 7163600 -0.0065563073 -0.0065563073 7.6084355e-07 -2.8853493e-05 1.1073877e-05 2.0062146e-05 -0.0065563073 0 7163700 -0.0065563189 -0.0065563189 6.3238012e-07 8.8783515e-07 8.7871529e-06 -7.7778477e-06 -0.0065563189 0 7163800 -0.0065563298 -0.0065563298 6.4797321e-07 9.2146812e-07 8.492183e-06 -7.4697315e-06 -0.0065563298 0 7163900 -0.0065563402 -0.0065563402 6.6099296e-07 9.0394695e-07 8.2436821e-06 -7.1646502e-06 -0.0065563402 0 7164000 -0.00655635 -0.00655635 6.7160814e-07 8.8633863e-07 8.0038498e-06 -6.875364e-06 -0.00655635 0 7164100 -0.0065563593 -0.0065563593 6.8003742e-07 8.6880421e-07 7.772244e-06 -6.6009359e-06 -0.0065563593 0 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2.7469062e-07 2.2159427e-07 1.6196643e-06 -1.0171867e-06 -0.0065565574 0 7170700 -0.0065565583 -0.0065565583 2.6994039e-07 2.1758503e-07 1.5890364e-06 -9.9680025e-07 -0.0065565583 0 7170800 -0.0065565592 -0.0065565592 2.6529471e-07 2.1367439e-07 1.5592067e-06 -9.7699699e-07 -0.0065565592 0 7170900 -0.0065565601 -0.0065565601 2.6075148e-07 2.0985961e-07 1.5301507e-06 -9.5775587e-07 -0.0065565601 0 7171000 -0.006556561 -0.006556561 2.5630863e-07 2.0613806e-07 1.5018446e-06 -9.390568e-07 -0.006556561 0 7171100 -0.0065565619 -0.0065565619 2.5196407e-07 2.0250716e-07 1.4742655e-06 -9.208805e-07 -0.0065565619 0 7171200 -0.0065565627 -0.0065565627 2.4771572e-07 1.9896441e-07 1.4473913e-06 -9.0320855e-07 -0.0065565627 0 7171300 -0.0065565636 -0.0065565636 2.4356154e-07 1.9550739e-07 1.4212005e-06 -8.860233e-07 -0.0065565636 0 7171400 -0.0065565644 -0.0065565644 2.3949948e-07 1.9213371e-07 1.3956725e-06 -8.693078e-07 -0.0065565644 0 7171500 -0.0065565652 -0.0065565652 2.3552751e-07 1.8884107e-07 1.3707873e-06 -8.5304583e-07 -0.0065565652 0 7171600 -0.0065565659 -0.0065565659 2.3164365e-07 1.8562725e-07 1.3465255e-06 -8.3722182e-07 -0.0065565659 0 7171700 -0.0065565667 -0.0065565667 2.2784591e-07 1.8249006e-07 1.3228685e-06 -8.2182084e-07 -0.0065565667 0 7171800 -0.0065565675 -0.0065565675 2.2413234e-07 1.794274e-07 1.2997982e-06 -8.068286e-07 -0.0065565675 0 7171900 -0.0065565682 -0.0065565682 2.2050102e-07 1.764372e-07 1.2772972e-06 -7.9223133e-07 -0.0065565682 0 7172000 -0.0065565689 -0.0065565689 2.1695005e-07 1.7351748e-07 1.2553485e-06 -7.7801583e-07 -0.0065565689 0 7172100 -0.0065565696 -0.0065565696 2.1347757e-07 1.706663e-07 1.2339359e-06 -7.6416946e-07 -0.0065565696 0 7172200 -0.0065565703 -0.0065565703 2.1008175e-07 1.6788176e-07 1.2130435e-06 -7.5068002e-07 -0.0065565703 0 7172300 -0.006556571 -0.006556571 2.0676077e-07 1.6516204e-07 1.1926561e-06 -7.3753584e-07 -0.006556571 0 7172400 -0.0065565717 -0.0065565717 2.0351287e-07 1.6250537e-07 1.1727589e-06 -7.2472569e-07 -0.0065565717 0 7172500 -0.0065565723 -0.0065565723 2.003363e-07 1.5991e-07 1.1533376e-06 -7.1223876e-07 -0.0065565723 0 7172600 -0.006556573 -0.006556573 1.9722936e-07 1.5737429e-07 1.1343785e-06 -7.0006467e-07 -0.006556573 0 7172700 -0.0065565736 -0.0065565736 1.941904e-07 1.5489659e-07 1.115868e-06 -6.8819341e-07 -0.0065565736 0 7172800 -0.0065565743 -0.0065565743 1.9121774e-07 1.5247531e-07 1.0977933e-06 -6.7661543e-07 -0.0065565743 0 7172900 -0.0065565749 -0.0065565749 1.883098e-07 1.5010893e-07 1.0801419e-06 -6.6532145e-07 -0.0065565749 0 7173000 -0.0065565755 -0.0065565755 1.85465e-07 1.4779595e-07 1.0629016e-06 -6.5430256e-07 -0.0065565755 0 7173100 -0.0065565761 -0.0065565761 1.8268181e-07 1.4553493e-07 1.0460607e-06 -6.4355024e-07 -0.0065565761 0 7173200 -0.0065565767 -0.0065565767 1.7995871e-07 1.4332446e-07 1.0296079e-06 -6.3305622e-07 -0.0065565767 0 7173300 -0.0065565773 -0.0065565773 1.7729424e-07 1.4116319e-07 1.0135321e-06 -6.2281255e-07 -0.0065565773 0 7173400 -0.0065565778 -0.0065565778 1.7468697e-07 1.3904977e-07 9.9782273e-07 -6.1281158e-07 -0.0065565778 0 7173500 -0.0065565784 -0.0065565784 1.7213547e-07 1.3698292e-07 9.8246946e-07 -6.0304596e-07 -0.0065565784 0 7173521 -0.0065565785 -0.0065565785 1.7160662e-07 1.3655468e-07 9.7928958e-07 -6.0102442e-07 -0.0065565785 0 Loop time of 43.6835 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655628464794 -0.00655657850293 -0.00655657850847 Force two-norm initial, final = 4.83092e-05 2.35454e-06 Force max component initial, final = 4.65898e-05 5.92635e-07 Final line search alpha, max atom move = 1 5.92635e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.524 | 39.524 | 39.524 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1677 | 1.1677 | 1.1677 | 0.0 | 2.67 Output | 0.0034606 | 0.0034606 | 0.0034606 | 0.0 | 0.01 Modify | 0.051705 | 0.051705 | 0.051705 | 0.0 | 0.12 Other | | 2.937 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7173521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7173521 -0.0065521724 -0.0065521724 0.0059264555 -0.0026333562 0.001066079 0.019346644 -0.0065521724 0 7173600 -0.0065522002 -0.0065522002 1.110098e-06 -3.0158607e-05 1.3858755e-05 1.9630146e-05 -0.0065522002 0 7173700 -0.0065522146 -0.0065522146 9.5203442e-07 3.5252933e-06 9.5015756e-06 -1.0170766e-05 -0.0065522146 0 7173800 -0.0065522283 -0.0065522283 9.6417357e-07 3.4862253e-06 9.1747381e-06 -9.7684427e-06 -0.0065522283 0 7173900 -0.0065522412 -0.0065522412 9.7339269e-07 3.3908591e-06 8.9032612e-06 -9.3739423e-06 -0.0065522412 0 7174000 -0.0065522535 -0.0065522535 9.7990332e-07 3.2982418e-06 8.6415157e-06 -9.0000476e-06 -0.0065522535 0 7174100 -0.0065522651 -0.0065522651 9.8397074e-07 3.2084387e-06 8.3889868e-06 -8.6455133e-06 -0.0065522651 0 7174200 -0.0065522762 -0.0065522762 9.8583811e-07 3.1213703e-06 8.1453136e-06 -8.3091695e-06 -0.0065522762 0 7174300 -0.0065522867 -0.0065522867 9.8572809e-07 3.0369581e-06 7.9101511e-06 -7.9899249e-06 -0.0065522867 0 7174400 -0.0065522967 -0.0065522967 9.8384453e-07 2.9551251e-06 7.683169e-06 -7.6867606e-06 -0.0065522967 0 7174500 -0.0065523062 -0.0065523062 9.8037398e-07 2.8757958e-06 7.4640512e-06 -7.3987251e-06 -0.0065523062 0 7174600 -0.0065523153 -0.0065523153 9.7548705e-07 2.7988959e-06 7.2524949e-06 -7.1249296e-06 -0.0065523153 0 7174700 -0.006552324 -0.006552324 9.6933978e-07 2.7243531e-06 7.0482099e-06 -6.8645437e-06 -0.006552324 0 7174800 -0.0065523322 -0.0065523322 9.6207474e-07 2.6520964e-06 6.8509185e-06 -6.6167907e-06 -0.0065523322 0 7174900 -0.0065523401 -0.0065523401 9.5382217e-07 2.5820567e-06 6.6603542e-06 -6.3809444e-06 -0.0065523401 0 7175000 -0.0065523476 -0.0065523476 9.4470094e-07 2.5141664e-06 6.4762619e-06 -6.1563255e-06 -0.0065523476 0 7175100 -0.0065523548 -0.0065523548 9.3481951e-07 2.4483595e-06 6.2983968e-06 -5.9422978e-06 -0.0065523548 0 7175200 -0.0065523617 -0.0065523617 9.2427675e-07 2.3845718e-06 6.1265245e-06 -5.738266e-06 -0.0065523617 0 7175300 -0.0065523683 -0.0065523683 9.1316272e-07 2.3227406e-06 5.9604198e-06 -5.5436723e-06 -0.0065523683 0 7175400 -0.0065523746 -0.0065523746 9.0155943e-07 2.262805e-06 5.7998671e-06 -5.3579938e-06 -0.0065523746 0 7175500 -0.0065523806 -0.0065523806 8.8954141e-07 2.2047057e-06 5.6446593e-06 -5.1807407e-06 -0.0065523806 0 7175600 -0.0065523864 -0.0065523864 8.7717642e-07 2.1483849e-06 5.4945978e-06 -5.0114535e-06 -0.0065523864 0 7175700 -0.006552392 -0.006552392 8.6452594e-07 2.0937867e-06 5.349492e-06 -4.8497008e-06 -0.006552392 0 7175800 -0.0065523973 -0.0065523973 8.5164572e-07 2.0408564e-06 5.209159e-06 -4.6950782e-06 -0.0065523973 0 7175900 -0.0065524025 -0.0065524025 8.385862e-07 1.9895412e-06 5.0734231e-06 -4.5472057e-06 -0.0065524025 0 7176000 -0.0065524074 -0.0065524074 8.2539305e-07 1.9397897e-06 4.9421159e-06 -4.4057264e-06 -0.0065524074 0 7176100 -0.0065524122 -0.0065524122 8.1210744e-07 1.8915519e-06 4.8150754e-06 -4.270305e-06 -0.0065524122 0 7176200 -0.0065524167 -0.0065524167 7.9876652e-07 1.8447795e-06 4.6921462e-06 -4.1406262e-06 -0.0065524167 0 7176300 -0.0065524212 -0.0065524212 7.8540369e-07 1.7994256e-06 4.573179e-06 -4.0163935e-06 -0.0065524212 0 7176400 -0.0065524254 -0.0065524254 7.7204896e-07 1.7554445e-06 4.4580304e-06 -3.897328e-06 -0.0065524254 0 7176500 -0.0065524295 -0.0065524295 7.5872917e-07 1.7127922e-06 4.3465625e-06 -3.7831672e-06 -0.0065524295 0 7176600 -0.0065524335 -0.0065524335 7.4546835e-07 1.6714259e-06 4.2386431e-06 -3.6736639e-06 -0.0065524335 0 7176700 -0.0065524373 -0.0065524373 7.322879e-07 1.6313042e-06 4.1341448e-06 -3.5685853e-06 -0.0065524373 0 7176800 -0.0065524411 -0.0065524411 7.1920681e-07 1.5923869e-06 4.0329454e-06 -3.4677119e-06 -0.0065524411 0 7176900 -0.0065524446 -0.0065524446 7.0624187e-07 1.5546351e-06 3.9349274e-06 -3.3708368e-06 -0.0065524446 0 7177000 -0.0065524481 -0.0065524481 6.9340792e-07 1.5180112e-06 3.8399777e-06 -3.2777651e-06 -0.0065524481 0 7177100 -0.0065524515 -0.0065524515 6.8071793e-07 1.4824787e-06 3.7479878e-06 -3.1883127e-06 -0.0065524515 0 7177200 -0.0065524547 -0.0065524547 6.6818324e-07 1.4480024e-06 3.6588531e-06 -3.1023058e-06 -0.0065524547 0 7177300 -0.0065524579 -0.0065524579 6.5581365e-07 1.414548e-06 3.5724733e-06 -3.0195804e-06 -0.0065524579 0 7177400 -0.006552461 -0.006552461 6.4361758e-07 1.3820826e-06 3.4887517e-06 -2.9399816e-06 -0.006552461 0 7177500 -0.006552464 -0.006552464 6.3160222e-07 1.3505743e-06 3.4075953e-06 -2.8633629e-06 -0.006552464 0 7177600 -0.0065524668 -0.0065524668 6.1977359e-07 1.3199919e-06 3.3289148e-06 -2.7895859e-06 -0.0065524668 0 7177700 -0.0065524697 -0.0065524697 6.0813668e-07 1.2903057e-06 3.2526241e-06 -2.7185197e-06 -0.0065524697 0 7177800 -0.0065524724 -0.0065524724 5.9669555e-07 1.2614866e-06 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-0.006552494 0 7178800 -0.0065524961 -0.0065524961 4.9342803e-07 1.0152665e-06 2.5495594e-06 -2.0845419e-06 -0.0065524961 0 7178900 -0.0065524981 -0.0065524981 4.8421449e-07 9.9432814e-07 2.4962989e-06 -2.0379836e-06 -0.0065524981 0 7179000 -0.0065525001 -0.0065525001 4.7519796e-07 9.7397595e-07 2.4445629e-06 -1.992945e-06 -0.0065525001 0 7179100 -0.0065525021 -0.0065525021 4.6637617e-07 9.5419129e-07 2.3943009e-06 -1.9493637e-06 -0.0065525021 0 7179200 -0.006552504 -0.006552504 4.5774665e-07 9.3495613e-07 2.345464e-06 -1.9071801e-06 -0.006552504 0 7179300 -0.0065525059 -0.0065525059 4.4930678e-07 9.1625305e-07 2.2980051e-06 -1.8663378e-06 -0.0065525059 0 7179400 -0.0065525078 -0.0065525078 4.4105376e-07 8.9806519e-07 2.2518789e-06 -1.8267828e-06 -0.0065525078 0 7179500 -0.0065525096 -0.0065525096 4.3298474e-07 8.803763e-07 2.2070416e-06 -1.7884637e-06 -0.0065525096 0 7179600 -0.0065525113 -0.0065525113 4.2509667e-07 8.6317059e-07 2.1634512e-06 -1.7513318e-06 -0.0065525113 0 7179700 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6.1057164e-07 1.5257701e-06 -1.220383e-06 -0.0065525392 0 7181600 -0.0065525404 -0.0065525404 3.0037423e-07 6.004212e-07 1.500225e-06 -1.1995236e-06 -0.0065525404 0 7181700 -0.0065525417 -0.0065525417 2.9554331e-07 5.9052168e-07 1.4753165e-06 -1.1792083e-06 -0.0065525417 0 7181800 -0.0065525428 -0.0065525428 2.90824e-07 5.8086557e-07 1.4510253e-06 -1.1594188e-06 -0.0065525428 0 7181900 -0.006552544 -0.006552544 2.8621355e-07 5.7144565e-07 1.4273327e-06 -1.1401377e-06 -0.006552544 0 7182000 -0.0065525452 -0.0065525452 2.8170925e-07 5.6225493e-07 1.4042207e-06 -1.1213479e-06 -0.0065525452 0 7182100 -0.0065525463 -0.0065525463 2.7730842e-07 5.5328662e-07 1.3816719e-06 -1.1030333e-06 -0.0065525463 0 7182200 -0.0065525474 -0.0065525474 2.730085e-07 5.445342e-07 1.3596696e-06 -1.0851783e-06 -0.0065525474 0 7182300 -0.0065525485 -0.0065525485 2.6880691e-07 5.3599131e-07 1.3381974e-06 -1.067768e-06 -0.0065525485 0 7182400 -0.0065525496 -0.0065525496 2.6470119e-07 5.2765184e-07 1.3172396e-06 -1.0507879e-06 -0.0065525496 0 7182500 -0.0065525507 -0.0065525507 2.6068888e-07 5.1950985e-07 1.2967811e-06 -1.0342243e-06 -0.0065525507 0 7182600 -0.0065525517 -0.0065525517 2.5676763e-07 5.1155961e-07 1.2768071e-06 -1.0180639e-06 -0.0065525517 0 7182700 -0.0065525527 -0.0065525527 2.529351e-07 5.0379556e-07 1.2573035e-06 -1.0022938e-06 -0.0065525527 0 7182800 -0.0065525538 -0.0065525538 2.4918901e-07 4.9621232e-07 1.2382566e-06 -9.8690187e-07 -0.0065525538 0 7182900 -0.0065525548 -0.0065525548 2.4552716e-07 4.8880471e-07 1.219653e-06 -9.7187619e-07 -0.0065525548 0 7183000 -0.0065525558 -0.0065525558 2.4194738e-07 4.8156767e-07 1.2014799e-06 -9.5720539e-07 -0.0065525558 0 7183100 -0.0065525567 -0.0065525567 2.3844757e-07 4.7449636e-07 1.1837248e-06 -9.428785e-07 -0.0065525567 0 7183200 -0.0065525577 -0.0065525577 2.3502564e-07 4.6758603e-07 1.1663759e-06 -9.2888498e-07 -0.0065525577 0 7183300 -0.0065525587 -0.0065525587 2.3167962e-07 4.6083215e-07 1.1494214e-06 -9.1521467e-07 -0.0065525587 0 7183400 -0.0065525596 -0.0065525596 2.2840752e-07 4.5423026e-07 1.13285e-06 -9.0185776e-07 -0.0065525596 0 7183500 -0.0065525605 -0.0065525605 2.2520744e-07 4.4777612e-07 1.116651e-06 -8.8880481e-07 -0.0065525605 0 7183521 -0.0065525607 -0.0065525607 2.2454441e-07 4.4643912e-07 1.1132955e-06 -8.8610146e-07 -0.0065525607 0 Loop time of 43.7972 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655217241244 -0.00655256070158 -0.00655256071076 Force two-norm initial, final = 5.31704e-05 3.02845e-06 Force max component initial, final = 5.11172e-05 7.75693e-07 Final line search alpha, max atom move = 1 7.75693e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.701 | 39.701 | 39.701 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95157 | 0.95157 | 0.95157 | 0.0 | 2.17 Output | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.10 Modify | 0.067856 | 0.067856 | 0.067856 | 0.0 | 0.15 Other | | 3.032 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7183521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7183521 -0.0065507057 -0.0065507057 0.00254828 0.00047516888 -0.0011755792 0.0083452503 -0.0065507057 0 7183600 -0.0065507122 -0.0065507122 9.9534653e-07 2.7001964e-06 -8.1100166e-06 8.3958598e-06 -0.0065507122 0 7183700 -0.0065507165 -0.0065507165 9.1848833e-07 1.9278476e-06 5.0459802e-06 -4.2183628e-06 -0.0065507165 0 7183800 -0.0065507207 -0.0065507207 9.0192819e-07 1.8629846e-06 4.9330538e-06 -4.0902538e-06 -0.0065507207 0 7183900 -0.0065507247 -0.0065507247 8.8541172e-07 1.8155291e-06 4.8035124e-06 -3.9628063e-06 -0.0065507247 0 7184000 -0.0065507286 -0.0065507286 8.6896393e-07 1.7695831e-06 4.6781753e-06 -3.8408666e-06 -0.0065507286 0 7184100 -0.0065507323 -0.0065507323 8.5261363e-07 1.7250508e-06 4.5569377e-06 -3.7241476e-06 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-0.0065508251 0 7188800 -0.0065508263 -0.0065508263 3.3731587e-07 6.2402573e-07 1.6257891e-06 -1.2378672e-06 -0.0065508263 0 7188900 -0.0065508275 -0.0065508275 3.3134761e-07 6.1306911e-07 1.5971351e-06 -1.2161614e-06 -0.0065508275 0 7189000 -0.0065508286 -0.0065508286 3.2552671e-07 6.0239886e-07 1.5692362e-06 -1.1950549e-06 -0.0065508286 0 7189100 -0.0065508298 -0.0065508298 3.1984942e-07 5.9200615e-07 1.5420687e-06 -1.1745265e-06 -0.0065508298 0 7189200 -0.0065508309 -0.0065508309 3.1431202e-07 5.818824e-07 1.5156096e-06 -1.1545559e-06 -0.0065508309 0 7189300 -0.006550832 -0.006550832 3.0891092e-07 5.720194e-07 1.4898368e-06 -1.1351235e-06 -0.006550832 0 7189400 -0.006550833 -0.006550833 3.0364254e-07 5.6240915e-07 1.464729e-06 -1.1162105e-06 -0.006550833 0 7189500 -0.0065508341 -0.0065508341 2.9850344e-07 5.5304392e-07 1.4402655e-06 -1.0977991e-06 -0.0065508341 0 7189600 -0.0065508351 -0.0065508351 2.934902e-07 5.4391627e-07 1.4164263e-06 -1.079872e-06 -0.0065508351 0 7189700 -0.0065508362 -0.0065508362 2.8859951e-07 5.3501896e-07 1.3931922e-06 -1.0624127e-06 -0.0065508362 0 7189800 -0.0065508372 -0.0065508372 2.8382811e-07 5.2634502e-07 1.3705447e-06 -1.0454054e-06 -0.0065508372 0 7189900 -0.0065508382 -0.0065508382 2.7917285e-07 5.1788772e-07 1.3484656e-06 -1.0288348e-06 -0.0065508382 0 7190000 -0.0065508392 -0.0065508392 2.7463062e-07 5.0964053e-07 1.3269378e-06 -1.0126865e-06 -0.0065508392 0 7190100 -0.0065508402 -0.0065508402 2.701984e-07 5.0159712e-07 1.3059444e-06 -9.9694628e-07 -0.0065508402 0 7190200 -0.0065508411 -0.0065508411 2.6587324e-07 4.9375142e-07 1.2854691e-06 -9.8160083e-07 -0.0065508411 0 7190300 -0.0065508421 -0.0065508421 2.6165227e-07 4.8609752e-07 1.2654965e-06 -9.6663719e-07 -0.0065508421 0 7190400 -0.006550843 -0.006550843 2.5753267e-07 4.786297e-07 1.2460112e-06 -9.520429e-07 -0.006550843 0 7190500 -0.006550844 -0.006550844 2.5351172e-07 4.7134244e-07 1.2269988e-06 -9.3780607e-07 -0.006550844 0 7190600 -0.0065508449 -0.0065508449 2.4958675e-07 4.6423041e-07 1.208445e-06 -9.2391518e-07 -0.0065508449 0 7190700 -0.0065508458 -0.0065508458 2.4575515e-07 4.5728845e-07 1.1903362e-06 -9.1035924e-07 -0.0065508458 0 7190800 -0.0065508467 -0.0065508467 2.4201441e-07 4.5051154e-07 1.1726593e-06 -8.9712758e-07 -0.0065508467 0 7190900 -0.0065508476 -0.0065508476 2.3836207e-07 4.4389486e-07 1.1554013e-06 -8.8421001e-07 -0.0065508476 0 7191000 -0.0065508484 -0.0065508484 2.3479572e-07 4.3743375e-07 1.1385501e-06 -8.7159669e-07 -0.0065508484 0 7191100 -0.0065508493 -0.0065508493 2.3131302e-07 4.3112364e-07 1.1220936e-06 -8.5927815e-07 -0.0065508493 0 7191200 -0.0065508502 -0.0065508502 2.2791172e-07 4.2496018e-07 1.1060203e-06 -8.4724528e-07 -0.0065508502 0 7191300 -0.006550851 -0.006550851 2.245896e-07 4.1893913e-07 1.090319e-06 -8.3548931e-07 -0.006550851 0 7191400 -0.0065508518 -0.0065508518 2.213445e-07 4.1305637e-07 1.0749789e-06 -8.2400179e-07 -0.0065508518 0 7191500 -0.0065508527 -0.0065508527 2.1817434e-07 4.0730794e-07 1.0599896e-06 -8.1277456e-07 -0.0065508527 0 7191600 -0.0065508535 -0.0065508535 2.1507707e-07 4.0168999e-07 1.045341e-06 -8.0179979e-07 -0.0065508535 0 7191700 -0.0065508543 -0.0065508543 2.1205074e-07 3.9619881e-07 1.0310233e-06 -7.9106989e-07 -0.0065508543 0 7191800 -0.0065508551 -0.0065508551 2.0909342e-07 3.908308e-07 1.017027e-06 -7.8057758e-07 -0.0065508551 0 7191900 -0.0065508559 -0.0065508559 2.0620321e-07 3.8558246e-07 1.003343e-06 -7.7031584e-07 -0.0065508559 0 7192000 -0.0065508566 -0.0065508566 2.0337832e-07 3.8045041e-07 9.8996243e-07 -7.6027788e-07 -0.0065508566 0 7192100 -0.0065508574 -0.0065508574 2.0061698e-07 3.754314e-07 9.7687667e-07 -7.5045713e-07 -0.0065508574 0 7192200 -0.0065508582 -0.0065508582 1.9791747e-07 3.7052226e-07 9.6407746e-07 -7.4084731e-07 -0.0065508582 0 7192300 -0.0065508589 -0.0065508589 1.9527812e-07 3.6571991e-07 9.5155675e-07 -7.3144231e-07 -0.0065508589 0 7192400 -0.0065508597 -0.0065508597 1.926973e-07 3.610214e-07 9.3930677e-07 -7.2223626e-07 -0.0065508597 0 7192500 -0.0065508604 -0.0065508604 1.9017345e-07 3.5642384e-07 9.2731997e-07 -7.1322347e-07 -0.0065508604 0 7192600 -0.0065508611 -0.0065508611 1.8770503e-07 3.5192446e-07 9.155891e-07 -7.0439845e-07 -0.0065508611 0 7192700 -0.0065508619 -0.0065508619 1.8529055e-07 3.4752054e-07 9.0410703e-07 -6.9575592e-07 -0.0065508619 0 7192800 -0.0065508626 -0.0065508626 1.8292858e-07 3.4320949e-07 8.9286701e-07 -6.8729077e-07 -0.0065508626 0 7192900 -0.0065508633 -0.0065508633 1.8061769e-07 3.3898876e-07 8.8186234e-07 -6.7899804e-07 -0.0065508633 0 7193000 -0.006550864 -0.006550864 1.7835653e-07 3.348559e-07 8.7108664e-07 -6.7087294e-07 -0.006550864 0 7193100 -0.0065508647 -0.0065508647 1.7614378e-07 3.3080855e-07 8.605337e-07 -6.6291091e-07 -0.0065508647 0 7193200 -0.0065508653 -0.0065508653 1.7397815e-07 3.2684439e-07 8.5019749e-07 -6.5510743e-07 -0.0065508653 0 7193300 -0.006550866 -0.006550866 1.7185838e-07 3.2296118e-07 8.4007218e-07 -6.4745822e-07 -0.006550866 0 7193400 -0.0065508667 -0.0065508667 1.6978326e-07 3.1915677e-07 8.301521e-07 -6.3995909e-07 -0.0065508667 0 7193500 -0.0065508674 -0.0065508674 1.6775162e-07 3.1542906e-07 8.2043181e-07 -6.3260602e-07 -0.0065508674 0 7193521 -0.0065508675 -0.0065508675 1.6733039e-07 3.146558e-07 8.1841543e-07 -6.3108005e-07 -0.0065508675 0 Loop time of 43.8142 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655070567992 -0.00655086749411 -0.00655086750071 Force two-norm initial, final = 2.33272e-05 2.56895e-06 Force max component initial, final = 2.20583e-05 6.22917e-07 Final line search alpha, max atom move = 1 6.22917e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.187 | 39.187 | 39.187 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0742 | 1.0742 | 1.0742 | 0.0 | 2.45 Output | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.05 Modify | 0.072005 | 0.072005 | 0.072005 | 0.0 | 0.16 Other | | 3.458 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7193521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7193521 -0.0065465374 -0.0065465374 0.0059347903 -0.0030901072 0.00086240358 0.020032075 -0.0065465374 0 7193600 -0.0065465666 -0.0065465666 1.6890669e-06 -2.868508e-05 1.4789061e-05 1.896322e-05 -0.0065465666 0 7193700 -0.0065465811 -0.0065465811 1.4960853e-06 5.977058e-06 9.8826456e-06 -1.1371448e-05 -0.0065465811 0 7193800 -0.0065465948 -0.0065465948 1.4911052e-06 5.8615764e-06 9.5391974e-06 -1.0927458e-05 -0.0065465948 0 7193900 -0.0065466078 -0.0065466078 1.483773e-06 5.6912239e-06 9.253944e-06 -1.0493849e-05 -0.0065466078 0 7194000 -0.0065466201 -0.0065466201 1.4742831e-06 5.5265505e-06 8.9790946e-06 -1.0082796e-05 -0.0065466201 0 7194100 -0.0065466319 -0.0065466319 1.4628848e-06 5.3674945e-06 8.7140947e-06 -9.6929347e-06 -0.0065466319 0 7194200 -0.006546643 -0.006546643 1.4498058e-06 5.2138518e-06 8.4585516e-06 -9.3229861e-06 -0.006546643 0 7194300 -0.0065466536 -0.0065466536 1.435253e-06 5.0654255e-06 8.2120898e-06 -8.9717563e-06 -0.0065466536 0 7194400 -0.0065466637 -0.0065466637 1.419415e-06 4.922026e-06 7.9743504e-06 -8.6381313e-06 -0.0065466637 0 7194500 -0.0065466733 -0.0065466733 1.4024632e-06 4.7834709e-06 7.74499e-06 -8.3210713e-06 -0.0065466733 0 7194600 -0.0065466825 -0.0065466825 1.3845533e-06 4.6495845e-06 7.5236801e-06 -8.0196048e-06 -0.0065466825 0 7194700 -0.0065466913 -0.0065466913 1.3658266e-06 4.5201977e-06 7.3101063e-06 -7.7328243e-06 -0.0065466913 0 7194800 -0.0065466996 -0.0065466996 1.3464113e-06 4.3951477e-06 7.1039676e-06 -7.4598813e-06 -0.0065466996 0 7194900 -0.0065467076 -0.0065467076 1.3264237e-06 4.2742777e-06 6.9049759e-06 -7.1999824e-06 -0.0065467076 0 7195000 -0.0065467153 -0.0065467153 1.3059689e-06 4.157437e-06 6.7128552e-06 -6.9523855e-06 -0.0065467153 0 7195100 -0.0065467226 -0.0065467226 1.2851419e-06 4.0444803e-06 6.5273413e-06 -6.7163958e-06 -0.0065467226 0 7195171 -0.0065467275 -0.0065467275 1.2703879e-06 3.9676465e-06 6.4012765e-06 -6.5577594e-06 -0.0065467275 0 Loop time of 7.22869 on 1 procs for 1650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654653740611 -0.00654672753277 -0.00654672753277 Force two-norm initial, final = 5.50965e-05 8.34027e-06 Force max component initial, final = 5.2959e-05 2.71555e-06 Final line search alpha, max atom move = 0.5 1.35778e-06 Iterations, force evaluations = 1650 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5459 | 6.5459 | 6.5459 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 1.54 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.01 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.31 Other | | 0.5486 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7195171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7195171 -0.0065423606 -0.0065423606 0.0060062131 -0.0030130879 0.0010429908 0.019988736 -0.0065423606 0 7195200 -0.0065423879 -0.0065423879 9.7624151e-05 -0.00099115109 -0.00024377307 0.0015277966 -0.0065423879 0 7195300 -0.0065424229 -0.0065424229 1.523407e-06 1.1649703e-05 1.6075376e-05 -2.3154858e-05 -0.0065424229 0 7195400 -0.0065424558 -0.0065424558 1.5711216e-06 1.2559339e-05 1.4845016e-05 -2.2690989e-05 -0.0065424558 0 7195500 -0.0065424869 -0.0065424869 1.6130985e-06 1.2163253e-05 1.4365089e-05 -2.1689047e-05 -0.0065424869 0 7195600 -0.0065425162 -0.0065425162 1.6472444e-06 1.177952e-05 1.3906484e-05 -2.074427e-05 -0.0065425162 0 7195700 -0.006542544 -0.006542544 1.6743371e-06 1.1410399e-05 1.346571e-05 -1.9853098e-05 -0.006542544 0 7195800 -0.0065425703 -0.0065425703 1.6950867e-06 1.1055275e-05 1.3041974e-05 -1.9011989e-05 -0.0065425703 0 7195900 -0.0065425952 -0.0065425952 1.7101401e-06 1.0713553e-05 1.2634529e-05 -1.8217662e-05 -0.0065425952 0 7196000 -0.0065426189 -0.0065426189 1.7200859e-06 1.0384667e-05 1.2242665e-05 -1.7467075e-05 -0.0065426189 0 7196100 -0.0065426414 -0.0065426414 1.7254602e-06 1.0068077e-05 1.1865708e-05 -1.6757404e-05 -0.0065426414 0 7196200 -0.0065426627 -0.0065426627 1.7267506e-06 9.7632685e-06 1.1503015e-05 -1.6086032e-05 -0.0065426627 0 7196300 -0.006542683 -0.006542683 1.7244007e-06 9.4697506e-06 1.1153975e-05 -1.5450524e-05 -0.006542683 0 7196400 -0.0065427024 -0.0065427024 1.7188138e-06 9.1870555e-06 1.0818007e-05 -1.4848621e-05 -0.0065427024 0 7196500 -0.0065427208 -0.0065427208 1.7103567e-06 8.9147362e-06 1.0494558e-05 -1.4278224e-05 -0.0065427208 0 7196600 -0.0065427383 -0.0065427383 1.6993625e-06 8.6523664e-06 1.0183098e-05 -1.3737377e-05 -0.0065427383 0 7196621 -0.0065427418 -0.0065427418 1.6968864e-06 8.6010502e-06 1.0122201e-05 -1.3632592e-05 -0.0065427418 0 Loop time of 6.38311 on 1 procs for 1450 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654236059101 -0.00654274175402 -0.00654274175402 Force two-norm initial, final = 5.69048e-05 1.30346e-05 Force max component initial, final = 5.2864e-05 4.31606e-06 Final line search alpha, max atom move = 0.5 2.15803e-06 Iterations, force evaluations = 1450 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8501 | 5.8501 | 5.8501 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 2.00 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.01 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.02 Other | | 0.4032 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7196621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7196621 -0.0065388674 -0.0065388674 0.0053399057 -0.0030041939 0.00060743245 0.018416478 -0.0065388674 0 7196700 -0.0065389223 -0.0065389223 1.5697454e-06 -1.0726981e-05 2.2288807e-05 -6.8525898e-06 -0.0065389223 0 7196800 -0.0065389708 -0.0065389708 1.4834026e-06 1.8854525e-05 1.7825557e-05 -3.2229874e-05 -0.0065389708 0 7196900 -0.0065390165 -0.0065390165 1.5658279e-06 1.8272215e-05 1.7190333e-05 -3.0765065e-05 -0.0065390165 0 7197000 -0.0065390597 -0.0065390597 1.6357927e-06 1.7664653e-05 1.6620535e-05 -2.937781e-05 -0.0065390597 0 7197100 -0.0065391006 -0.0065391006 1.6944876e-06 1.7081933e-05 1.6074097e-05 -2.8072567e-05 -0.0065391006 0 7197200 -0.0065391393 -0.0065391393 1.7430459e-06 1.6523e-05 1.5549811e-05 -2.6843673e-05 -0.0065391393 0 7197300 -0.006539176 -0.006539176 1.7824966e-06 1.5986738e-05 1.5046647e-05 -2.5685895e-05 -0.006539176 0 7197400 -0.0065392107 -0.0065392107 1.8137733e-06 1.5472091e-05 1.4563632e-05 -2.4594403e-05 -0.0065392107 0 7197500 -0.0065392437 -0.0065392437 1.8377236e-06 1.4978057e-05 1.4099843e-05 -2.356473e-05 -0.0065392437 0 7197600 -0.0065392751 -0.0065392751 1.8551162e-06 1.450369e-05 1.3654407e-05 -2.2592749e-05 -0.0065392751 0 7197700 -0.0065393049 -0.0065393049 1.8666487e-06 1.4048092e-05 1.3226493e-05 -2.1674639e-05 -0.0065393049 0 7197800 -0.0065393333 -0.0065393333 1.872954e-06 1.3610411e-05 1.2815315e-05 -2.0806864e-05 -0.0065393333 0 7197900 -0.0065393603 -0.0065393603 1.8746057e-06 1.3189841e-05 1.2420126e-05 -1.9986149e-05 -0.0065393603 0 7198000 -0.0065393861 -0.0065393861 1.8721241e-06 1.2785614e-05 1.2040215e-05 -1.9209457e-05 -0.0065393861 0 7198100 -0.0065394107 -0.0065394107 1.8659806e-06 1.2397004e-05 1.1674911e-05 -1.8473973e-05 -0.0065394107 0 7198200 -0.0065394342 -0.0065394342 1.8566021e-06 1.202332e-05 1.1323571e-05 -1.7777084e-05 -0.0065394342 0 7198300 -0.0065394567 -0.0065394567 1.8443754e-06 1.1663905e-05 1.0985586e-05 -1.7116365e-05 -0.0065394567 0 7198400 -0.0065394782 -0.0065394782 1.8296504e-06 1.1318135e-05 1.0660378e-05 -1.6489562e-05 -0.0065394782 0 7198500 -0.0065394988 -0.0065394988 1.8127438e-06 1.0985418e-05 1.0347396e-05 -1.5894582e-05 -0.0065394988 0 7198600 -0.0065395186 -0.0065395186 1.7939417e-06 1.0665188e-05 1.0046113e-05 -1.5329476e-05 -0.0065395186 0 7198700 -0.0065395376 -0.0065395376 1.7735028e-06 1.0356909e-05 9.7560325e-06 -1.4792433e-05 -0.0065395376 0 7198800 -0.0065395558 -0.0065395558 1.7516604e-06 1.006007e-05 9.476677e-06 -1.4281766e-05 -0.0065395558 0 7198900 -0.0065395733 -0.0065395733 1.728625e-06 9.7741847e-06 9.2075937e-06 -1.3795903e-05 -0.0065395733 0 7199000 -0.0065395901 -0.0065395901 1.7045865e-06 9.4987885e-06 8.9483508e-06 -1.333338e-05 -0.0065395901 0 7199100 -0.0065396063 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-2.7046971e-06 -0.00654013 0 7206500 -0.0065401336 -0.0065401336 4.3431286e-07 2.0463685e-06 1.9246586e-06 -2.6680885e-06 -0.0065401336 0 7206600 -0.0065401372 -0.0065401372 4.2789078e-07 2.0180313e-06 1.8979568e-06 -2.6323157e-06 -0.0065401372 0 7206621 -0.0065401379 -0.0065401379 4.2656115e-07 2.0121632e-06 1.8924275e-06 -2.6249072e-06 -0.0065401379 0 Loop time of 43.9665 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653886735004 -0.00654013788398 -0.00654013791924 Force two-norm initial, final = 5.45233e-05 5.93751e-06 Force max component initial, final = 4.87241e-05 1.49813e-06 Final line search alpha, max atom move = 1 1.49813e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.234 | 1.234 | 1.234 | 0.0 | 2.81 Output | 0.023728 | 0.023728 | 0.023728 | 0.0 | 0.05 Modify | 0.084198 | 0.084198 | 0.084198 | 0.0 | 0.19 Other | | 3.106 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7206621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7206621 -0.0065371635 -0.0065371635 0.0042305628 -0.002216834 0.00070986398 0.014198658 -0.0065371635 0 7206700 -0.0065371827 -0.0065371827 2.0778687e-06 -1.4096294e-05 1.1322346e-05 9.0075543e-06 -0.0065371827 0 7206800 -0.0065371955 -0.0065371955 1.9086677e-06 9.3861892e-06 7.6264047e-06 -1.1286591e-05 -0.0065371955 0 7206900 -0.0065372079 -0.0065372079 1.8730243e-06 9.1598123e-06 7.3786741e-06 -1.0919413e-05 -0.0065372079 0 7207000 -0.0065372199 -0.0065372199 1.8372634e-06 8.9021159e-06 7.1717195e-06 -1.0562045e-05 -0.0065372199 0 7207100 -0.0065372313 -0.0065372313 1.8014566e-06 8.6536466e-06 6.9722685e-06 -1.0221545e-05 -0.0065372313 0 7207200 -0.0065372424 -0.0065372424 1.7656999e-06 8.4141249e-06 6.7799244e-06 -9.8969496e-06 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0 7216500 -0.0065376882 -0.0065376882 3.0122929e-07 1.5174467e-06 1.2180508e-06 -1.8318096e-06 -0.0065376882 0 7216600 -0.0065376908 -0.0065376908 2.9732702e-07 1.5007227e-06 1.2045674e-06 -1.813309e-06 -0.0065376908 0 7216621 -0.0065376913 -0.0065376913 2.9651873e-07 1.4972538e-06 1.2017707e-06 -1.8094682e-06 -0.0065376913 0 Loop time of 43.8713 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653716349873 -0.00653769131611 -0.00653769134161 Force two-norm initial, final = 3.98562e-05 5.04956e-06 Force max component initial, final = 3.75804e-05 1.1483e-06 Final line search alpha, max atom move = 1 1.1483e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83709 | 0.83709 | 0.83709 | 0.0 | 1.91 Output | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.05 Modify | 0.03117 | 0.03117 | 0.03117 | 0.0 | 0.07 Other | | 3.246 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7216621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216621 -0.0065351089 -0.0065351089 0.0037434115 -0.0011097976 0.0007155988 0.011624433 -0.0065351089 0 7216700 -0.006535121 -0.006535121 1.8731592e-06 -8.6464564e-06 5.9807798e-06 8.2851541e-06 -0.006535121 0 7216800 -0.006535129 -0.006535129 1.7273531e-06 7.5037409e-06 5.4928819e-06 -7.8145634e-06 -0.006535129 0 7216900 -0.0065351368 -0.0065351368 1.6894364e-06 7.325264e-06 5.3256278e-06 -7.5825826e-06 -0.0065351368 0 7217000 -0.0065351443 -0.0065351443 1.6520703e-06 7.1281179e-06 5.1830195e-06 -7.3549265e-06 -0.0065351443 0 7217100 -0.0065351516 -0.0065351516 1.6152657e-06 6.9377886e-06 5.0453776e-06 -7.1373692e-06 -0.0065351516 0 7217200 -0.0065351586 -0.0065351586 1.579052e-06 6.7540695e-06 4.9124537e-06 -6.9293671e-06 -0.0065351586 0 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-0.0065354785 0 7226500 -0.0065354806 -0.0065354806 2.6566753e-07 1.3258276e-06 9.6215529e-07 -1.4909803e-06 -0.0065354806 0 7226600 -0.0065354827 -0.0065354827 2.6227726e-07 1.3121825e-06 9.5220684e-07 -1.4775576e-06 -0.0065354827 0 7226621 -0.0065354832 -0.0065354832 2.6157495e-07 1.3093516e-06 9.5014295e-07 -1.4747697e-06 -0.0065354832 0 Loop time of 43.8984 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653510893416 -0.00653548314552 -0.00653548316652 Force two-norm initial, final = 3.23237e-05 4.58183e-06 Force max component initial, final = 3.07768e-05 9.63623e-07 Final line search alpha, max atom move = 1 9.63623e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0332 | 1.0332 | 1.0332 | 0.0 | 2.35 Output | 0.04415 | 0.04415 | 0.04415 | 0.0 | 0.10 Modify | 0.047534 | 0.047534 | 0.047534 | 0.0 | 0.11 Other | | 3.173 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7226621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7226621 -0.006534058 -0.006534058 0.0020826631 -0.0016196279 0.00031643073 0.0075511864 -0.006534058 0 7226700 -0.0065340644 -0.0065340644 1.4687757e-06 -8.8492881e-06 7.1897261e-06 6.065889e-06 -0.0065340644 0 7226800 -0.0065340692 -0.0065340692 1.3700062e-06 5.4718622e-06 3.7387493e-06 -5.1005929e-06 -0.0065340692 0 7226900 -0.0065340738 -0.0065340738 1.337799e-06 5.3582039e-06 3.6221151e-06 -4.9669219e-06 -0.0065340738 0 7227000 -0.0065340783 -0.0065340783 1.3063238e-06 5.2228117e-06 3.5307886e-06 -4.834629e-06 -0.0065340783 0 7227100 -0.0065340827 -0.0065340827 1.2755652e-06 5.0918828e-06 3.4425455e-06 -4.7077328e-06 -0.0065340827 0 7227200 -0.006534087 -0.006534087 1.2455198e-06 4.9653151e-06 3.357209e-06 -4.5859648e-06 -0.006534087 0 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-0.0065343132 0 7236500 -0.0065343149 -0.0065343149 2.2105258e-07 1.0996346e-06 7.3896773e-07 -1.1754446e-06 -0.0065343149 0 7236600 -0.0065343165 -0.0065343165 2.1839387e-07 1.0893341e-06 7.3199069e-07 -1.1661431e-06 -0.0065343165 0 7236621 -0.0065343169 -0.0065343169 2.1784289e-07 1.0871961e-06 7.3054264e-07 -1.1642101e-06 -0.0065343169 0 Loop time of 43.92 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065340580301 -0.00653431685741 -0.00653431687408 Force two-norm initial, final = 2.16563e-05 4.08313e-06 Force max component initial, final = 1.99981e-05 8.04857e-07 Final line search alpha, max atom move = 1 8.04857e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2034 | 1.2034 | 1.2034 | 0.0 | 2.74 Output | 0.023798 | 0.023798 | 0.023798 | 0.0 | 0.05 Modify | 0.027183 | 0.027183 | 0.027183 | 0.0 | 0.06 Other | | 2.983 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7236621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7236621 -0.0065334282 -0.0065334282 0.0013131084 -0.00076168567 0.00023106551 0.0044699454 -0.0065334282 0 7236700 -0.0065334312 -0.0065334312 9.9831677e-07 -4.1292869e-06 3.6992947e-06 3.4249425e-06 -0.0065334312 0 7236800 -0.0065334339 -0.0065334339 9.3753412e-07 3.5456543e-06 2.3236706e-06 -3.0567226e-06 -0.0065334339 0 7236900 -0.0065334366 -0.0065334366 9.1531877e-07 3.4766782e-06 2.2587988e-06 -2.9895207e-06 -0.0065334366 0 7237000 -0.0065334392 -0.0065334392 8.9369956e-07 3.396708e-06 2.206776e-06 -2.9223854e-06 -0.0065334392 0 7237100 -0.0065334418 -0.0065334418 8.7265764e-07 3.3192501e-06 2.1564292e-06 -2.8577064e-06 -0.0065334418 0 7237200 -0.0065334444 -0.0065334444 8.5218045e-07 3.244248e-06 2.1076669e-06 -2.7953736e-06 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-8.9447699e-07 -0.0065336022 0 7246500 -0.0065336035 -0.0065336035 1.7104988e-07 8.5266299e-07 5.489194e-07 -8.8843275e-07 -0.0065336035 0 7246600 -0.0065336048 -0.0065336048 1.6921142e-07 8.4571669e-07 5.4440123e-07 -8.8248366e-07 -0.0065336048 0 7246621 -0.0065336051 -0.0065336051 1.6883017e-07 8.4427389e-07 5.4346283e-07 -8.8124621e-07 -0.0065336051 0 Loop time of 43.821 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653342815291 -0.00653360508355 -0.00653360509644 Force two-norm initial, final = 1.3144e-05 3.59069e-06 Force max component initial, final = 1.184e-05 6.91101e-07 Final line search alpha, max atom move = 1 6.91101e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.25 | 39.25 | 39.25 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.37 Output | 0.040006 | 0.040006 | 0.040006 | 0.0 | 0.09 Modify | 0.047598 | 0.047598 | 0.047598 | 0.0 | 0.11 Other | | 3.443 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7246621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7246621 -0.0065333309 -0.0065333309 0.00040816262 -0.00024465061 8.4701568e-05 0.0013844369 -0.0065333309 0 7246700 -0.0065333321 -0.0065333321 4.2708351e-07 -9.0364609e-07 1.5487928e-06 6.3610378e-07 -0.0065333321 0 7246800 -0.0065333336 -0.0065333336 4.0701602e-07 1.5823645e-06 1.019884e-06 -1.3812004e-06 -0.0065333336 0 7246900 -0.0065333351 -0.0065333351 3.985252e-07 1.5589653e-06 9.9811409e-07 -1.3615038e-06 -0.0065333351 0 7247000 -0.0065333365 -0.0065333365 3.9027648e-07 1.5318465e-06 9.8061195e-07 -1.341629e-06 -0.0065333365 0 7247100 -0.0065333379 -0.0065333379 3.8226109e-07 1.5054962e-06 9.6362323e-07 -1.3223362e-06 -0.0065333379 0 7247200 -0.0065333393 -0.0065333393 3.7447208e-07 1.4799e-06 9.4712002e-07 -1.3036038e-06 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7256500 -0.0065334458 -0.0065334458 1.0818915e-07 5.7251572e-07 3.6270942e-07 -6.1065768e-07 -0.0065334458 0 7256600 -0.0065334467 -0.0065334467 1.073513e-07 5.6919105e-07 3.6058031e-07 -6.0771747e-07 -0.0065334467 0 7256621 -0.0065334469 -0.0065334469 1.0717723e-07 5.6849901e-07 3.6013716e-07 -6.0710449e-07 -0.0065334469 0 Loop time of 43.9518 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653333090232 -0.00653344689375 -0.00653344690322 Force two-norm initial, final = 5.35481e-06 3.07759e-06 Force max component initial, final = 3.66749e-06 5.69992e-07 Final line search alpha, max atom move = 1 5.69992e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.837 | 39.837 | 39.837 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1334 | 1.1334 | 1.1334 | 0.0 | 2.58 Output | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.05 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.30 Other | | 2.824 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7256621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7256621 -0.0065335348 -0.0065335348 -0.00013296246 0.00032588416 0.00023611559 -0.00096088712 -0.0065335348 0 7256700 -0.0065335356 -0.0065335356 -1.7243383e-07 1.0466268e-06 3.3296273e-07 -1.8968911e-06 -0.0065335356 0 7256800 -0.0065335365 -0.0065335365 -1.5810527e-07 -1.7886432e-07 -1.2997262e-07 -1.6547887e-07 -0.0065335365 0 7256900 -0.0065335374 -0.0065335374 -1.5109852e-07 -1.6224975e-07 -1.1739345e-07 -1.7365235e-07 -0.0065335374 0 7257000 -0.0065335384 -0.0065335384 -1.4433902e-07 -1.4488256e-07 -1.0591688e-07 -1.8221762e-07 -0.0065335384 0 7257100 -0.0065335393 -0.0065335393 -1.3781573e-07 -1.2811877e-07 -9.4843545e-08 -1.9048488e-07 -0.0065335393 0 7257200 -0.0065335402 -0.0065335402 -1.3151997e-07 -1.1194065e-07 -8.4156987e-08 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-0.0065336115 -0.0065336115 3.8968372e-08 2.9614466e-07 1.8681304e-07 -3.6605259e-07 -0.0065336115 0 7266500 -0.0065336122 -0.0065336122 3.9198402e-08 2.9626082e-07 1.8691156e-07 -3.6557717e-07 -0.0065336122 0 7266600 -0.0065336129 -0.0065336129 3.9419081e-08 2.9635327e-07 1.8699439e-07 -3.6509041e-07 -0.0065336129 0 7266621 -0.006533613 -0.006533613 3.9464264e-08 2.9636974e-07 1.8700984e-07 -3.6498679e-07 -0.006533613 0 Loop time of 43.933 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653353477848 -0.00653361299496 -0.00653361300168 Force two-norm initial, final = 4.12768e-06 2.59176e-06 Force max component initial, final = 2.54558e-06 4.65645e-07 Final line search alpha, max atom move = 1 4.65645e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88204 | 0.88204 | 0.88204 | 0.0 | 2.01 Output | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.01 Modify | 0.01089 | 0.01089 | 0.01089 | 0.0 | 0.02 Other | | 3.297 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7266621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7266621 -0.0065347208 -0.0065347208 -0.0016533618 0.00070017151 -0.00057367137 -0.0050865857 -0.0065347208 0 7266700 -0.0065347228 -0.0065347228 -9.1804604e-07 7.5017758e-06 -3.7594799e-06 -6.4964341e-06 -0.0065347228 0 7266800 -0.0065347238 -0.0065347238 -8.5238298e-07 -1.9509336e-06 -1.3801913e-06 7.7397598e-07 -0.0065347238 0 7266900 -0.0065347249 -0.0065347249 -8.2684506e-07 -1.9100223e-06 -1.3246368e-06 7.5412391e-07 -0.0065347249 0 7267000 -0.0065347259 -0.0065347259 -8.0217296e-07 -1.8531285e-06 -1.285148e-06 7.3175764e-07 -0.0065347259 0 7267100 -0.0065347269 -0.0065347269 -7.7832955e-07 -1.7978804e-06 -1.2468834e-06 7.0977516e-07 -0.0065347269 0 7267200 -0.0065347278 -0.0065347278 -7.5528293e-07 -1.7442711e-06 -1.2097612e-06 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-4.1849957e-08 -1.001289e-07 -0.0065347785 0 7276300 -0.0065347789 -0.0065347789 -6.3776528e-08 -5.0264494e-08 -3.8864546e-08 -1.0220055e-07 -0.0065347789 0 7276400 -0.0065347794 -0.0065347794 -6.2076798e-08 -4.6061892e-08 -3.5952612e-08 -1.0421589e-07 -0.0065347794 0 7276500 -0.0065347798 -0.0065347798 -6.0417169e-08 -4.1962915e-08 -3.311216e-08 -1.0617643e-07 -0.0065347798 0 7276600 -0.0065347802 -0.0065347802 -5.8796554e-08 -3.7964789e-08 -3.0341283e-08 -1.0808359e-07 -0.0065347802 0 7276621 -0.0065347803 -0.0065347803 -5.8461086e-08 -3.7137744e-08 -2.9768065e-08 -1.0847745e-07 -0.0065347803 0 Loop time of 44.0458 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653472079661 -0.00653478030006 -0.00653478030434 Force two-norm initial, final = 1.40893e-05 2.06954e-06 Force max component initial, final = 1.34752e-05 3.79254e-07 Final line search alpha, max atom move = 1 3.79254e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2698 | 1.2698 | 1.2698 | 0.0 | 2.88 Output | 0.023886 | 0.023886 | 0.023886 | 0.0 | 0.05 Modify | 0.084174 | 0.084174 | 0.084174 | 0.0 | 0.19 Other | | 3.305 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7276621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7276621 -0.006536314 -0.006536314 -0.00228904 0.0012078999 -0.00041160414 -0.0076634159 -0.006536314 0 7276700 -0.006536318 -0.006536318 -1.6016596e-06 9.9189916e-06 -4.4080178e-06 -1.0315953e-05 -0.006536318 0 7276800 -0.0065363199 -0.0065363199 -1.5009368e-06 -3.2551148e-06 -2.4664705e-06 1.218775e-06 -0.0065363199 0 7276900 -0.0065363216 -0.0065363216 -1.4580438e-06 -3.193137e-06 -2.3841032e-06 1.2031086e-06 -0.0065363216 0 7277000 -0.0065363233 -0.0065363233 -1.416629e-06 -3.1103702e-06 -2.3220232e-06 1.1825064e-06 -0.0065363233 0 7277100 -0.0065363249 -0.0065363249 -1.3766251e-06 -3.029864e-06 -2.2617545e-06 1.1617432e-06 -0.0065363249 0 7277200 -0.0065363265 -0.0065363265 -1.3379756e-06 -2.9516088e-06 -2.2031878e-06 1.1408699e-06 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-0.0065363789 0 7286300 -0.0065363792 -0.0065363792 -1.6785255e-07 -3.4615864e-07 -2.6024406e-07 1.0284505e-07 -0.0065363792 0 7286400 -0.0065363795 -0.0065363795 -1.6477889e-07 -3.3878154e-07 -2.5474782e-07 9.9192692e-08 -0.0065363795 0 7286500 -0.0065363798 -0.0065363798 -1.6177291e-07 -3.3156681e-07 -2.4937234e-07 9.56204e-08 -0.0065363798 0 7286600 -0.00653638 -0.00653638 -1.5883285e-07 -3.2451031e-07 -2.4411454e-07 9.2126284e-08 -0.00653638 0 7286621 -0.0065363801 -0.0065363801 -1.5822365e-07 -3.2304816e-07 -2.4302506e-07 9.1402279e-08 -0.0065363801 0 Loop time of 43.9923 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065363139996 -0.00653638010309 -0.00653638010602 Force two-norm initial, final = 2.10478e-05 1.71032e-06 Force max component initial, final = 2.02992e-05 3.11411e-07 Final line search alpha, max atom move = 1 3.11411e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.722 | 39.722 | 39.722 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.028 | 1.028 | 1.028 | 0.0 | 2.34 Output | 0.0034094 | 0.0034094 | 0.0034094 | 0.0 | 0.01 Modify | 0.0311 | 0.0311 | 0.0311 | 0.0 | 0.07 Other | | 3.207 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7286621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286621 -0.0065383092 -0.0065383092 -0.0028699175 0.0014408099 -0.00046030024 -0.0095902623 -0.0065383092 0 7286700 -0.0065383157 -0.0065383157 -2.2571318e-06 1.1948518e-05 -5.370748e-06 -1.3349166e-05 -0.0065383157 0 7286800 -0.0065383189 -0.0065383189 -2.1266507e-06 -4.1623616e-06 -3.5056149e-06 1.2880245e-06 -0.0065383189 0 7286900 -0.0065383219 -0.0065383219 -2.0667438e-06 -4.0887989e-06 -3.3990481e-06 1.2876156e-06 -0.0065383219 0 7287000 -0.0065383247 -0.0065383247 -2.0089423e-06 -3.990076e-06 -3.316548e-06 1.279797e-06 -0.0065383247 0 7287100 -0.0065383275 -0.0065383275 -1.9531479e-06 -3.893934e-06 -3.2363493e-06 1.2708397e-06 -0.0065383275 0 7287200 -0.0065383301 -0.0065383301 -1.8992772e-06 -3.800368e-06 -3.1583206e-06 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2.5754312e-07 -0.0065385205 0 7296300 -0.0065385208 -0.0065385208 -2.7596497e-07 -5.9026567e-07 -4.9035011e-07 2.5272088e-07 -0.0065385208 0 7296400 -0.0065385211 -0.0065385211 -2.7150989e-07 -5.8037291e-07 -4.8215236e-07 2.479956e-07 -0.0065385211 0 7296500 -0.0065385213 -0.0065385213 -2.6715008e-07 -5.7068841e-07 -4.7412702e-07 2.4336518e-07 -0.0065385213 0 7296600 -0.0065385216 -0.0065385216 -2.6288309e-07 -5.6120698e-07 -4.6626982e-07 2.3882751e-07 -0.0065385216 0 7296621 -0.0065385217 -0.0065385217 -2.6199859e-07 -5.592412e-07 -4.6464077e-07 2.3788619e-07 -0.0065385217 0 Loop time of 43.7811 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065383092095 -0.00653852167179 -0.00653852167452 Force two-norm initial, final = 2.63563e-05 1.65225e-06 Force max component initial, final = 2.53985e-05 2.49723e-07 Final line search alpha, max atom move = 1 2.49723e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.473 | 39.473 | 39.473 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2074 | 1.2074 | 1.2074 | 0.0 | 2.76 Output | 0.0032876 | 0.0032876 | 0.0032876 | 0.0 | 0.01 Modify | 0.010723 | 0.010723 | 0.010723 | 0.0 | 0.02 Other | | 3.086 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7296621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7296621 -0.0065408057 -0.0065408057 -0.0033763291 0.0018284821 -0.00026491479 -0.011692555 -0.0065408057 0 7296700 -0.0065408157 -0.0065408157 -2.8516888e-06 1.4421908e-05 -5.6104829e-06 -1.7366492e-05 -0.0065408157 0 7296800 -0.0065408206 -0.0065408206 -2.6950822e-06 -4.614843e-06 -4.4943389e-06 1.0239352e-06 -0.0065408206 0 7296900 -0.0065408252 -0.0065408252 -2.6203595e-06 -4.5405467e-06 -4.3679533e-06 1.0474217e-06 -0.0065408252 0 7297000 -0.0065408297 -0.0065408297 -2.5482884e-06 -4.4371194e-06 -4.2681907e-06 1.0604448e-06 -0.0065408297 0 7297100 -0.006540834 -0.006540834 -2.4787417e-06 -4.3362815e-06 -4.1710814e-06 1.0711377e-06 -0.006540834 0 7297200 -0.0065408381 -0.0065408381 -2.4116131e-06 -4.2380397e-06 -4.0764794e-06 1.0796799e-06 -0.0065408381 0 7297300 -0.006540842 -0.006540842 -2.3468012e-06 -4.1423236e-06 -3.9843161e-06 1.086236e-06 -0.006540842 0 7297400 -0.0065408457 -0.0065408457 -2.28421e-06 -4.0490648e-06 -3.8945249e-06 1.0909596e-06 -0.0065408457 0 7297500 -0.0065408493 -0.0065408493 -2.2237479e-06 -3.9581967e-06 -3.8070414e-06 1.0939944e-06 -0.0065408493 0 7297600 -0.0065408528 -0.0065408528 -2.1653277e-06 -3.8696548e-06 -3.7218027e-06 1.0954744e-06 -0.0065408528 0 7297700 -0.0065408561 -0.0065408561 -2.1088664e-06 -3.7833761e-06 -3.638748e-06 1.0955251e-06 -0.0065408561 0 7297800 -0.0065408593 -0.0065408593 -2.0542849e-06 -3.6992998e-06 -3.557818e-06 1.0942632e-06 -0.0065408593 0 7297900 -0.0065408624 -0.0065408624 -2.0015079e-06 -3.6173664e-06 -3.4789553e-06 1.0917979e-06 -0.0065408624 0 7298000 -0.0065408653 -0.0065408653 -1.9504637e-06 -3.5375182e-06 -3.4021038e-06 1.0882309e-06 -0.0065408653 0 7298100 -0.0065408682 -0.0065408682 -1.9010837e-06 -3.4596993e-06 -3.3272092e-06 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3.9489837e-07 -0.0065410657 0 7305400 -0.0065410662 -0.0065410662 -4.409078e-07 -8.7158267e-07 -8.3994661e-07 3.8880588e-07 -0.0065410662 0 7305500 -0.0065410666 -0.0065410666 -4.3400423e-07 -8.5798961e-07 -8.2684954e-07 3.8282647e-07 -0.0065410666 0 7305600 -0.0065410671 -0.0065410671 -4.2725036e-07 -8.4468184e-07 -8.1402737e-07 3.7695814e-07 -0.0065410671 0 7305700 -0.0065410675 -0.0065410675 -4.2064223e-07 -8.3165232e-07 -8.014733e-07 3.7119892e-07 -0.0065410675 0 7305800 -0.0065410679 -0.0065410679 -4.14176e-07 -8.1889419e-07 -7.8918071e-07 3.655469e-07 -0.0065410679 0 7305900 -0.0065410684 -0.0065410684 -4.0784794e-07 -8.0640077e-07 -7.7714319e-07 3.6000013e-07 -0.0065410684 0 7306000 -0.0065410688 -0.0065410688 -4.0165445e-07 -7.9416559e-07 -7.6535446e-07 3.5455669e-07 -0.0065410688 0 7306100 -0.0065410692 -0.0065410692 -3.9559203e-07 -7.8218232e-07 -7.5380845e-07 3.4921469e-07 -0.0065410692 0 7306200 -0.0065410696 -0.0065410696 -3.8965728e-07 -7.7044481e-07 -7.4249924e-07 3.4397222e-07 -0.0065410696 0 7306300 -0.00654107 -0.00654107 -3.8384689e-07 -7.5894706e-07 -7.3142104e-07 3.3882743e-07 -0.00654107 0 7306400 -0.0065410704 -0.0065410704 -3.7815767e-07 -7.4768326e-07 -7.2056823e-07 3.3377847e-07 -0.0065410704 0 7306500 -0.0065410707 -0.0065410707 -3.7258652e-07 -7.3664772e-07 -7.0993536e-07 3.2882351e-07 -0.0065410707 0 7306600 -0.0065410711 -0.0065410711 -3.6713042e-07 -7.2583492e-07 -6.9951708e-07 3.2396075e-07 -0.0065410711 0 7306621 -0.0065410712 -0.0065410712 -3.6599898e-07 -7.2359202e-07 -6.9735602e-07 3.2295111e-07 -0.0065410712 0 Loop time of 43.9038 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654080574009 -0.00654107119815 -0.0065410712019 Force two-norm initial, final = 3.21595e-05 1.93664e-06 Force max component initial, final = 3.09584e-05 4.10048e-07 Final line search alpha, max atom move = 1 4.10048e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1499 | 1.1499 | 1.1499 | 0.0 | 2.62 Output | 0.0033464 | 0.0033464 | 0.0033464 | 0.0 | 0.01 Modify | 0.051503 | 0.051503 | 0.051503 | 0.0 | 0.12 Other | | 3.262 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7306621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7306621 -0.00654377 -0.00654377 -0.0039542112 0.0020437625 -0.0003528513 -0.013553545 -0.00654377 0 7306700 -0.0065437837 -0.0065437837 -3.3687705e-06 1.773737e-05 -6.740853e-06 -2.1102829e-05 -0.0065437837 0 7306800 -0.0065437907 -0.0065437907 -3.1907129e-06 -4.5750387e-06 -5.4764268e-06 4.7932685e-07 -0.0065437907 0 7306900 -0.0065437974 -0.0065437974 -3.1033656e-06 -4.5119597e-06 -5.3301035e-06 5.3196642e-07 -0.0065437974 0 7307000 -0.0065438038 -0.0065438038 -3.0191429e-06 -4.4138597e-06 -5.2146973e-06 5.7112845e-07 -0.0065438038 0 7307100 -0.0065438099 -0.0065438099 -2.937892e-06 -4.3181276e-06 -5.1022257e-06 6.0667729e-07 -0.0065438099 0 7307200 -0.0065438159 -0.0065438159 -2.8594864e-06 -4.22479e-06 -4.9925265e-06 6.3885726e-07 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-0.0065439695 -0.0065439695 -7.3361415e-07 -1.2430812e-06 -1.4706801e-06 5.1291882e-07 -0.0065439695 0 7313700 -0.0065439705 -0.0065439705 -7.214795e-07 -1.2231396e-06 -1.4470508e-06 5.0575191e-07 -0.0065439705 0 7313800 -0.0065439714 -0.0065439714 -7.0962622e-07 -1.2036289e-06 -1.4239319e-06 4.9868219e-07 -0.0065439714 0 7313900 -0.0065439723 -0.0065439723 -6.9804635e-07 -1.1845385e-06 -1.4013109e-06 4.9171031e-07 -0.0065439723 0 7314000 -0.0065439732 -0.0065439732 -6.8673219e-07 -1.1658578e-06 -1.3791755e-06 4.8483675e-07 -0.0065439732 0 7314100 -0.0065439741 -0.0065439741 -6.7567631e-07 -1.147577e-06 -1.3575138e-06 4.7806182e-07 -0.0065439741 0 7314200 -0.006543975 -0.006543975 -6.6487148e-07 -1.129686e-06 -1.3363141e-06 4.7138566e-07 -0.006543975 0 7314300 -0.0065439759 -0.0065439759 -6.5431074e-07 -1.1121754e-06 -1.3155652e-06 4.6480833e-07 -0.0065439759 0 7314400 -0.0065439767 -0.0065439767 -6.4398734e-07 -1.0950358e-06 -1.2952559e-06 4.5832969e-07 -0.0065439767 0 7314500 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-0.0065439844 -0.0065439844 -5.5246761e-07 -9.4215918e-07 -1.1141157e-06 3.9887209e-07 -0.0065439844 0 7315500 -0.0065439852 -0.0065439852 -5.4436616e-07 -9.2855021e-07 -1.0979919e-06 3.934436e-07 -0.0065439852 0 7315600 -0.0065439859 -0.0065439859 -5.3643592e-07 -9.1521755e-07 -1.0821957e-06 3.8810551e-07 -0.0065439859 0 7315700 -0.0065439865 -0.0065439865 -5.2867236e-07 -9.0215457e-07 -1.0667193e-06 3.8285678e-07 -0.0065439865 0 7315800 -0.0065439872 -0.0065439872 -5.2107118e-07 -8.8935483e-07 -1.051555e-06 3.7769633e-07 -0.0065439872 0 7315900 -0.0065439879 -0.0065439879 -5.1362815e-07 -8.7681203e-07 -1.0366955e-06 3.7262303e-07 -0.0065439879 0 7316000 -0.0065439886 -0.0065439886 -5.0633921e-07 -8.6452006e-07 -1.0221333e-06 3.6763574e-07 -0.0065439886 0 7316100 -0.0065439892 -0.0065439892 -4.9920039e-07 -8.5247294e-07 -1.0078615e-06 3.6273331e-07 -0.0065439892 0 7316200 -0.0065439898 -0.0065439898 -4.9220785e-07 -8.4066486e-07 -9.9387326e-07 3.5791457e-07 -0.0065439898 0 7316300 -0.0065439905 -0.0065439905 -4.8535786e-07 -8.2909016e-07 -9.8016174e-07 3.5317832e-07 -0.0065439905 0 7316400 -0.0065439911 -0.0065439911 -4.7864681e-07 -8.1774331e-07 -9.6672045e-07 3.4852335e-07 -0.0065439911 0 7316500 -0.0065439917 -0.0065439917 -4.7207118e-07 -8.0661897e-07 -9.5354303e-07 3.4394846e-07 -0.0065439917 0 7316600 -0.0065439923 -0.0065439923 -4.6562755e-07 -7.9571186e-07 -9.4062324e-07 3.3945245e-07 -0.0065439923 0 7316621 -0.0065439924 -0.0065439924 -4.6429085e-07 -7.9344849e-07 -9.3794224e-07 3.3851819e-07 -0.0065439924 0 Loop time of 43.9162 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654377004415 -0.00654399244392 -0.00654399244992 Force two-norm initial, final = 3.72957e-05 2.45059e-06 Force max component initial, final = 3.58751e-05 5.8381e-07 Final line search alpha, max atom move = 1 5.8381e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90884 | 0.90884 | 0.90884 | 0.0 | 2.07 Output | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.05 Modify | 0.07185 | 0.07185 | 0.07185 | 0.0 | 0.16 Other | | 3.172 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7316621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7316621 -0.0065471435 -0.0065471435 -0.0045705438 0.0020416436 -0.00068657931 -0.015066696 -0.0065471435 0 7316700 -0.0065471608 -0.0065471608 -3.756396e-06 2.1422875e-05 -8.3938536e-06 -2.4298209e-05 -0.0065471608 0 7316800 -0.00654717 -0.00654717 -3.56298e-06 -4.0077097e-06 -6.4066044e-06 -2.7462596e-07 -0.00654717 0 7316900 -0.0065471789 -0.0065471789 -3.4664282e-06 -3.9658409e-06 -6.2419307e-06 -1.915128e-07 -0.0065471789 0 7317000 -0.0065471875 -0.0065471875 -3.3733577e-06 -3.8823956e-06 -6.1130879e-06 -1.2458952e-07 -0.0065471875 0 7317100 -0.0065471957 -0.0065471957 -3.2835957e-06 -3.800924e-06 -5.9873865e-06 -6.2476614e-08 -0.0065471957 0 7317200 -0.0065472036 -0.0065472036 -3.1970001e-06 -3.7214766e-06 -5.864649e-06 -4.8749092e-09 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7326300 -0.0065474519 -0.0065474519 -5.7779797e-07 -7.8846366e-07 -1.2453237e-06 3.0039348e-07 -0.0065474519 0 7326400 -0.0065474529 -0.0065474529 -5.7027272e-07 -7.783119e-07 -1.2291787e-06 2.9667244e-07 -0.0065474529 0 7326500 -0.0065474538 -0.0065474538 -5.6289579e-07 -7.6835374e-07 -1.2133427e-06 2.9300903e-07 -0.0065474538 0 7326600 -0.0065474548 -0.0065474548 -5.5566347e-07 -7.5858471e-07 -1.1978085e-06 2.8940277e-07 -0.0065474548 0 7326621 -0.006547455 -0.006547455 -5.5416271e-07 -7.5655683e-07 -1.194584e-06 2.8865268e-07 -0.006547455 0 Loop time of 43.8656 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654714354047 -0.00654745496904 -0.00654745497854 Force two-norm initial, final = 4.14609e-05 3.08151e-06 Force max component initial, final = 3.98668e-05 7.52949e-07 Final line search alpha, max atom move = 1 7.52949e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.447 | 39.447 | 39.447 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0304 | 1.0304 | 1.0304 | 0.0 | 2.35 Output | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Modify | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.12 Other | | 3.333 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7326621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7326621 -0.0065507412 -0.0065507412 -0.0047001261 0.00240931 -0.00065311493 -0.015856573 -0.0065507412 0 7326700 -0.0065507612 -0.0065507612 -3.8943765e-06 2.5528561e-05 -1.0120256e-05 -2.7091434e-05 -0.0065507612 0 7326800 -0.0065507723 -0.0065507723 -3.7004143e-06 -2.8713834e-06 -7.1420863e-06 -1.0877732e-06 -0.0065507723 0 7326900 -0.006550783 -0.006550783 -3.6013263e-06 -2.8601994e-06 -6.963467e-06 -9.8031251e-07 -0.006550783 0 7327000 -0.0065507933 -0.0065507933 -3.5058347e-06 -2.8006113e-06 -6.8256748e-06 -8.9121802e-07 -0.0065507933 0 7327100 -0.0065508033 -0.0065508033 -3.4137573e-06 -2.7424505e-06 -6.6911248e-06 -8.0769657e-07 -0.0065508033 0 7327200 -0.0065508129 -0.0065508129 -3.3249467e-06 -2.6857935e-06 -6.5596262e-06 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1.7481222e-07 -0.0065511334 0 7336300 -0.0065511348 -0.0065511348 -6.4082329e-07 -6.0692496e-07 -1.4881212e-06 1.725763e-07 -0.0065511348 0 7336400 -0.0065511362 -0.0065511362 -6.3298427e-07 -5.9958159e-07 -1.4697389e-06 1.7036763e-07 -0.0065511362 0 7336500 -0.0065511376 -0.0065511376 -6.2529588e-07 -5.923742e-07 -1.4517001e-06 1.6818669e-07 -0.0065511376 0 7336600 -0.006551139 -0.006551139 -6.1775438e-07 -5.8529972e-07 -1.4339973e-06 1.6603391e-07 -0.006551139 0 7336621 -0.0065511393 -0.0065511393 -6.16189e-07 -5.8383069e-07 -1.4303217e-06 1.6558544e-07 -0.0065511393 0 Loop time of 44.0125 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655074124668 -0.00655113925218 -0.0065511392659 Force two-norm initial, final = 4.3805e-05 3.70379e-06 Force max component initial, final = 4.19404e-05 9.01215e-07 Final line search alpha, max atom move = 1 9.01215e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.326 | 39.326 | 39.326 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81215 | 0.81215 | 0.81215 | 0.0 | 1.85 Output | 0.093286 | 0.093286 | 0.093286 | 0.0 | 0.21 Modify | 0.072032 | 0.072032 | 0.072032 | 0.0 | 0.16 Other | | 3.709 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7336621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7336621 -0.00655463 -0.00655463 -0.0049306404 0.001811555 -0.00055099216 -0.016052484 -0.00655463 0 7336700 -0.006554651 -0.006554651 -3.8024285e-06 2.420993e-05 -7.4851209e-06 -2.8132095e-05 -0.006554651 0 7336800 -0.0065546635 -0.0065546635 -3.6161883e-06 -1.4140824e-06 -7.6300537e-06 -1.8044287e-06 -0.0065546635 0 7336900 -0.0065546754 -0.0065546754 -3.5202941e-06 -1.4236692e-06 -7.4547548e-06 -1.6824584e-06 -0.0065546754 0 7337000 -0.006554687 -0.006554687 -3.4279126e-06 -1.3920016e-06 -7.3121442e-06 -1.5795921e-06 -0.006554687 0 7337100 -0.0065546982 -0.0065546982 -3.3388644e-06 -1.3612135e-06 -7.1727699e-06 -1.4826097e-06 -0.0065546982 0 7337200 -0.006554709 -0.006554709 -3.2530045e-06 -1.3313692e-06 -7.0364655e-06 -1.3911788e-06 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-6.7602442e-07 -3.2069441e-07 -1.7041203e-06 -3.2586014e-09 -0.0065550931 0 7346300 -0.006555095 -0.006555095 -6.6823453e-07 -3.1714593e-07 -1.6838072e-06 -3.7504491e-09 -0.006555095 0 7346400 -0.0065550968 -0.0065550968 -6.6059137e-07 -3.1366083e-07 -1.6638681e-06 -4.2451804e-09 -0.0065550968 0 7346500 -0.0065550987 -0.0065550987 -6.5309133e-07 -3.1023766e-07 -1.6442947e-06 -4.7416037e-09 -0.0065550987 0 7346600 -0.0065551005 -0.0065551005 -6.4573086e-07 -3.0687501e-07 -1.625079e-06 -5.2385959e-09 -0.0065551005 0 7346621 -0.0065551009 -0.0065551009 -6.4420258e-07 -3.0617641e-07 -1.6210884e-06 -5.3429383e-09 -0.0065551009 0 Loop time of 44.1111 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655463004117 -0.00655510085003 -0.00655510086814 Force two-norm initial, final = 4.42229e-05 4.25583e-06 Force max component initial, final = 4.24414e-05 1.02068e-06 Final line search alpha, max atom move = 1 1.02068e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.884 | 39.884 | 39.884 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0772 | 1.0772 | 1.0772 | 0.0 | 2.44 Output | 0.0033827 | 0.0033827 | 0.0033827 | 0.0 | 0.01 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.33 Other | | 3.001 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7346621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7346621 -0.0065584682 -0.0065584682 -0.0046891059 0.0014618164 -0.0003423848 -0.015186749 -0.0065584682 0 7346700 -0.0065584879 -0.0065584879 -3.3848121e-06 2.2851942e-05 -5.6206566e-06 -2.7385721e-05 -0.0065584879 0 7346800 -0.0065585003 -0.0065585003 -3.2219055e-06 1.4900578e-07 -7.6285383e-06 -2.186184e-06 -0.0065585003 0 7346900 -0.0065585122 -0.0065585122 -3.1378303e-06 1.1661877e-07 -7.4627993e-06 -2.0673104e-06 -0.0065585122 0 7347000 -0.0065585238 -0.0065585238 -3.0568626e-06 1.1949494e-07 -7.3233337e-06 -1.9667491e-06 -0.0065585238 0 7347100 -0.006558535 -0.006558535 -2.9788424e-06 1.2206531e-07 -7.1869783e-06 -1.8716142e-06 -0.006558535 0 7347200 -0.0065585459 -0.0065585459 -2.9036406e-06 1.2427173e-07 -7.053588e-06 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-1.9623381e-07 -0.0065589591 0 7356300 -0.0065589614 -0.0065589614 -6.4557039e-07 2.6531361e-08 -1.7681048e-06 -1.9513778e-07 -0.0065589614 0 7356400 -0.0065589636 -0.0065589636 -6.3877196e-07 2.5825987e-08 -1.7480752e-06 -1.9406671e-07 -0.0065589636 0 7356500 -0.0065589657 -0.0065589657 -6.3209664e-07 2.5136209e-08 -1.728407e-06 -1.9301908e-07 -0.0065589657 0 7356600 -0.0065589679 -0.0065589679 -6.2554141e-07 2.4461712e-08 -1.7090925e-06 -1.9199345e-07 -0.0065589679 0 7356621 -0.0065589683 -0.0065589683 -6.2417979e-07 2.4321987e-08 -1.7050806e-06 -1.9178073e-07 -0.0065589683 0 Loop time of 44.0853 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655846815169 -0.00655896832536 -0.00655896834684 Force two-norm initial, final = 4.1894e-05 4.63454e-06 Force max component initial, final = 4.01358e-05 1.08883e-06 Final line search alpha, max atom move = 1 1.08883e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.695 | 39.695 | 39.695 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0356 | 1.0356 | 1.0356 | 0.0 | 2.35 Output | 0.023693 | 0.023693 | 0.023693 | 0.0 | 0.05 Modify | 0.031077 | 0.031077 | 0.031077 | 0.0 | 0.07 Other | | 3.3 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7356621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7356621 -0.0065619346 -0.0065619346 -0.0040764502 0.00089591634 -6.1712704e-06 -0.013119096 -0.0065619346 0 7356700 -0.0065619504 -0.0065619504 -2.6802798e-06 1.8199945e-05 -2.2628196e-06 -2.3977964e-05 -0.0065619504 0 7356800 -0.0065619611 -0.0065619611 -2.5534244e-06 1.3516342e-06 -6.9400051e-06 -2.0719022e-06 -0.0065619611 0 7356900 -0.0065619714 -0.0065619714 -2.4889659e-06 1.3083922e-06 -6.7993261e-06 -1.9759638e-06 -0.0065619714 0 7357000 -0.0065619815 -0.0065619815 -2.4269009e-06 1.2884781e-06 -6.6737515e-06 -1.8954294e-06 -0.0065619815 0 7357100 -0.0065619912 -0.0065619912 -2.3671074e-06 1.2687543e-06 -6.5509791e-06 -1.8190975e-06 -0.0065619912 0 7357200 -0.0065620007 -0.0065620007 -2.309485e-06 1.2491819e-06 -6.4309004e-06 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-3.4490866e-07 -0.0065623916 0 7366300 -0.0065623939 -0.0065623939 -5.7250627e-07 3.0957802e-07 -1.6842085e-06 -3.4288839e-07 -0.0065623939 0 7366400 -0.0065623962 -0.0065623962 -5.6709404e-07 3.0573744e-07 -1.6661197e-06 -3.4089983e-07 -0.0065623962 0 7366500 -0.0065623985 -0.0065623985 -5.6177517e-07 3.0196898e-07 -1.6483529e-06 -3.3894161e-07 -0.0065623985 0 7366600 -0.0065624008 -0.0065624008 -5.5654741e-07 2.9827115e-07 -1.6309009e-06 -3.3701245e-07 -0.0065624008 0 7366621 -0.0065624013 -0.0065624013 -5.5546095e-07 2.9750344e-07 -1.6272754e-06 -3.3661091e-07 -0.0065624013 0 Loop time of 44.0532 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656193458419 -0.00656240123467 -0.00656240125726 Force two-norm initial, final = 3.62946e-05 4.75315e-06 Force max component initial, final = 3.46578e-05 1.0855e-06 Final line search alpha, max atom move = 1 1.0855e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.011 | 1.011 | 1.011 | 0.0 | 2.29 Output | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.05 Modify | 0.080025 | 0.080025 | 0.080025 | 0.0 | 0.18 Other | | 3.182 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7366621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7366621 -0.0065648712 -0.0065648712 -0.0033906874 1.1536166e-06 0.00016108181 -0.010334298 -0.0065648712 0 7366700 -0.0065648817 -0.0065648817 -1.8392404e-06 1.0833614e-05 1.9876404e-06 -1.8338976e-05 -0.0065648817 0 7366800 -0.0065648894 -0.0065648894 -1.7526359e-06 1.7544271e-06 -5.5129422e-06 -1.4993927e-06 -0.0065648894 0 7366900 -0.0065648969 -0.0065648969 -1.7120355e-06 1.7174805e-06 -5.4129048e-06 -1.4406823e-06 -0.0065648969 0 7367000 -0.0065649042 -0.0065649042 -1.672911e-06 1.6881986e-06 -5.3141516e-06 -1.3927799e-06 -0.0065649042 0 7367100 -0.0065649113 -0.0065649113 -1.6351919e-06 1.6593942e-06 -5.21763e-06 -1.34734e-06 -0.0065649113 0 7367200 -0.0065649182 -0.0065649182 -1.5988165e-06 1.6310562e-06 -5.1232805e-06 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-4.0013295e-07 -0.0065652409 0 7376300 -0.006565243 -0.006565243 -4.682962e-07 4.2156494e-07 -1.4283679e-06 -3.9808559e-07 -0.006565243 0 7376400 -0.0065652452 -0.0065652452 -4.6447867e-07 4.1685773e-07 -1.4142323e-06 -3.9606145e-07 -0.0065652452 0 7376500 -0.0065652473 -0.0065652473 -4.6072185e-07 4.1223679e-07 -1.4003426e-06 -3.9405975e-07 -0.0065652473 0 7376600 -0.0065652494 -0.0065652494 -4.5702432e-07 4.0770027e-07 -1.3866935e-06 -3.9207974e-07 -0.0065652494 0 7376621 -0.0065652499 -0.0065652499 -4.5625524e-07 4.0675815e-07 -1.3838572e-06 -3.9166663e-07 -0.0065652499 0 Loop time of 44.1263 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656487118378 -0.0065652498703 -0.00656524989146 Force two-norm initial, final = 2.87117e-05 4.59943e-06 Force max component initial, final = 2.72918e-05 1.00847e-06 Final line search alpha, max atom move = 1 1.00847e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.049 | 40.049 | 40.049 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1305 | 1.1305 | 1.1305 | 0.0 | 2.56 Output | 0.040423 | 0.040423 | 0.040423 | 0.0 | 0.09 Modify | 0.031318 | 0.031318 | 0.031318 | 0.0 | 0.07 Other | | 2.875 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7376621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7376621 -0.00656646 -0.00656646 -0.0016496739 -0.00082378758 0.0010351857 -0.0051604199 -0.00656646 0 7376700 -0.0065664644 -0.0065664644 -9.5631069e-07 -2.7081761e-06 8.7974618e-06 -8.9582178e-06 -0.0065664644 0 7376800 -0.0065664684 -0.0065664684 -9.2309511e-07 1.1558282e-06 -3.2429662e-06 -6.8214736e-07 -0.0065664684 0 7376900 -0.0065664723 -0.0065664723 -9.0629922e-07 1.1543074e-06 -3.2084396e-06 -6.6476548e-07 -0.0065664723 0 7377000 -0.0065664761 -0.0065664761 -8.9004021e-07 1.1337057e-06 -3.1524025e-06 -6.5142383e-07 -0.0065664761 0 7377100 -0.0065664799 -0.0065664799 -8.7431026e-07 1.1134755e-06 -3.0976239e-06 -6.3878237e-07 -0.0065664799 0 7377200 -0.0065664836 -0.0065664836 -8.5908714e-07 1.093667e-06 -3.0441278e-06 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-0.0065666948 0 7386300 -0.0065666965 -0.0065666965 -3.329939e-07 3.0804523e-07 -9.7131412e-07 -3.3571281e-07 -0.0065666965 0 7386400 -0.0065666982 -0.0065666982 -3.308545e-07 3.0507718e-07 -9.6320709e-07 -3.3443359e-07 -0.0065666982 0 7386500 -0.0065666998 -0.0065666998 -3.2874396e-07 3.0216169e-07 -9.5523304e-07 -3.3316052e-07 -0.0065666998 0 7386600 -0.0065667014 -0.0065667014 -3.2666166e-07 2.992976e-07 -9.4738906e-07 -3.3189351e-07 -0.0065667014 0 7386621 -0.0065667018 -0.0065667018 -3.262279e-07 2.9870256e-07 -9.4575808e-07 -3.316282e-07 -0.0065667018 0 Loop time of 44.1845 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656645999579 -0.00656670177376 -0.0065667017901 Force two-norm initial, final = 1.54464e-05 4.04311e-06 Force max component initial, final = 1.36245e-05 8.15305e-07 Final line search alpha, max atom move = 1 8.15305e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.646 | 39.646 | 39.646 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3584 | 1.3584 | 1.3584 | 0.0 | 3.07 Output | 0.0033696 | 0.0033696 | 0.0033696 | 0.0 | 0.01 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 0.20 Other | | 3.088 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7386621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7386621 -0.0065666594 -0.0065666594 1.3959133e-05 -0.0018168491 0.0016649206 0.0001938059 -0.0065666594 0 7386700 -0.0065666611 -0.0065666611 -2.9909709e-07 -1.6704013e-05 1.5248387e-05 5.5833452e-07 -0.0065666611 0 7386800 -0.0065666627 -0.0065666627 -3.1142463e-07 1.262643e-07 -7.3319402e-07 -3.2734416e-07 -0.0065666627 0 7386900 -0.0065666642 -0.0065666642 -3.097133e-07 1.7061759e-07 -7.7203384e-07 -3.2772364e-07 -0.0065666642 0 7387000 -0.0065666658 -0.0065666658 -3.0798265e-07 1.6939919e-07 -7.6700936e-07 -3.2633777e-07 -0.0065666658 0 7387100 -0.0065666674 -0.0065666674 -3.0627053e-07 1.6807535e-07 -7.6192986e-07 -3.2495708e-07 -0.0065666674 0 7387200 -0.006566669 -0.006566669 -3.0457677e-07 1.6676984e-07 -7.5691417e-07 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-0.0065667852 0 7396300 -0.0065667862 -0.0065667862 -2.0087089e-07 9.6521556e-08 -4.7091414e-07 -2.2822007e-07 -0.0065667862 0 7396400 -0.0065667873 -0.0065667873 -2.0009671e-07 9.607269e-08 -4.689444e-07 -2.2741842e-07 -0.0065667873 0 7396500 -0.0065667884 -0.0065667884 -1.9932781e-07 9.5627984e-08 -4.6699046e-07 -2.2662094e-07 -0.0065667884 0 7396600 -0.0065667894 -0.0065667894 -1.9856412e-07 9.5187355e-08 -4.6505212e-07 -2.258276e-07 -0.0065667894 0 7396621 -0.0065667896 -0.0065667896 -1.9840441e-07 9.5095327e-08 -4.6464704e-07 -2.2566153e-07 -0.0065667896 0 Loop time of 44.2335 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656665941968 -0.0065667896335 -0.00656678964407 Force two-norm initial, final = 7.66e-06 3.25148e-06 Force max component initial, final = 4.79615e-06 6.36731e-07 Final line search alpha, max atom move = 1 6.36731e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.006 | 40.006 | 40.006 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0502 | 1.0502 | 1.0502 | 0.0 | 2.37 Output | 0.023707 | 0.023707 | 0.023707 | 0.0 | 0.05 Modify | 0.088333 | 0.088333 | 0.088333 | 0.0 | 0.20 Other | | 3.066 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7396621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7396621 -0.0065654891 -0.0065654891 0.0016732021 -0.0027072046 0.002227068 0.0054997429 -0.0065654891 0 7396700 -0.0065654924 -0.0065654924 9.466656e-08 -2.8929235e-05 2.0500623e-05 8.7126113e-06 -0.0065654924 0 7396800 -0.006565494 -0.006565494 4.4858919e-08 -3.2463231e-07 1.3984196e-06 -9.3921054e-07 -0.006565494 0 7396900 -0.0065654956 -0.0065654956 4.3026411e-08 -2.4801812e-07 1.2927037e-06 -9.156063e-07 -0.0065654956 0 7397000 -0.0065654971 -0.0065654971 4.1147602e-08 -2.4024506e-07 1.2508373e-06 -8.8714947e-07 -0.0065654971 0 7397100 -0.0065654986 -0.0065654986 3.9176892e-08 -2.3293478e-07 1.2103893e-06 -8.5992385e-07 -0.0065654986 0 7397200 -0.0065655 -0.0065655 3.712637e-08 -2.2589249e-07 1.1711453e-06 -8.3387367e-07 -0.0065655 0 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-0.0065655729 -0.0065655729 -8.3102886e-08 -2.644981e-08 -5.139483e-08 -1.7146402e-07 -0.0065655729 0 7406400 -0.0065655735 -0.0065655735 -8.3377331e-08 -2.599147e-08 -5.4164552e-08 -1.6997597e-07 -0.0065655735 0 7406500 -0.0065655741 -0.0065655741 -8.3640379e-08 -2.5544097e-08 -5.6857995e-08 -1.6851905e-07 -0.0065655741 0 7406600 -0.0065655747 -0.0065655747 -8.3892337e-08 -2.510738e-08 -5.9477268e-08 -1.6709236e-07 -0.0065655747 0 7406621 -0.0065655748 -0.0065655748 -8.3943864e-08 -2.5016998e-08 -6.0018074e-08 -1.6679652e-07 -0.0065655748 0 Loop time of 44.2473 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656548907631 -0.00656557481365 -0.00656557481953 Force two-norm initial, final = 1.76999e-05 2.42562e-06 Force max component initial, final = 1.4518e-05 4.71093e-07 Final line search alpha, max atom move = 1 4.71093e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.133 | 40.133 | 40.133 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95935 | 0.95935 | 0.95935 | 0.0 | 2.17 Output | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.05 Modify | 0.031159 | 0.031159 | 0.031159 | 0.0 | 0.07 Other | | 3.1 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7406621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406621 -0.0065632314 -0.0065632314 0.0030599987 -0.0033551472 0.0026181949 0.0099169485 -0.0065632314 0 7406700 -0.0065632396 -0.0065632396 3.2674077e-07 -3.6520589e-05 2.3476026e-05 1.4024786e-05 -0.0065632396 0 7406800 -0.0065632433 -0.0065632433 2.4867238e-07 5.2358596e-07 2.6930655e-06 -2.4706343e-06 -0.0065632433 0 7406900 -0.0065632467 -0.0065632467 2.5063736e-07 5.9281133e-07 2.5435495e-06 -2.3844487e-06 -0.0065632467 0 7407000 -0.00656325 -0.00656325 2.5200238e-07 5.7827194e-07 2.4716223e-06 -2.2938871e-06 -0.00656325 0 7407100 -0.0065632532 -0.0065632532 2.527569e-07 5.6381939e-07 2.4020764e-06 -2.2076251e-06 -0.0065632532 0 7407200 -0.0065632562 -0.0065632562 2.529561e-07 5.4967494e-07 2.3346278e-06 -2.1254344e-06 -0.0065632562 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1.0780989e-06 -8.4751414e-07 -0.0065633038 0 7410100 -0.0065633048 -0.0065633048 1.6110272e-07 2.5750339e-07 1.049676e-06 -8.238712e-07 -0.0065633048 0 7410200 -0.0065633057 -0.0065633057 1.5724417e-07 2.5077946e-07 1.0220616e-06 -8.0110858e-07 -0.0065633057 0 7410300 -0.0065633066 -0.0065633066 1.5342468e-07 2.4422984e-07 9.9523107e-07 -7.7918687e-07 -0.0065633066 0 7410400 -0.0065633075 -0.0065633075 1.4964724e-07 2.3785017e-07 9.691602e-07 -7.5806866e-07 -0.0065633075 0 7410500 -0.0065633084 -0.0065633084 1.4591447e-07 2.3163616e-07 9.4382573e-07 -7.3771848e-07 -0.0065633084 0 7410600 -0.0065633092 -0.0065633092 1.422287e-07 2.2558363e-07 9.1920512e-07 -7.1810264e-07 -0.0065633092 0 7410700 -0.00656331 -0.00656331 1.3859192e-07 2.1968841e-07 8.9527653e-07 -6.9918919e-07 -0.00656331 0 7410800 -0.0065633108 -0.0065633108 1.3500586e-07 2.139465e-07 8.7201886e-07 -6.8094777e-07 -0.0065633108 0 7410900 -0.0065633116 -0.0065633116 1.3147202e-07 2.0835393e-07 8.4941165e-07 -6.6334951e-07 -0.0065633116 0 7411000 -0.0065633124 -0.0065633124 1.2799164e-07 2.0290681e-07 8.274351e-07 -6.46367e-07 -0.0065633124 0 7411100 -0.0065633131 -0.0065633131 1.2456573e-07 1.9760135e-07 8.0607005e-07 -6.299742e-07 -0.0065633131 0 7411200 -0.0065633138 -0.0065633138 1.2119517e-07 1.9243386e-07 7.8529795e-07 -6.1414631e-07 -0.0065633138 0 7411300 -0.0065633145 -0.0065633145 1.1788058e-07 1.8740068e-07 7.6510085e-07 -5.9885978e-07 -0.0065633145 0 7411400 -0.0065633152 -0.0065633152 1.146225e-07 1.8249829e-07 7.4546136e-07 -5.8409214e-07 -0.0065633152 0 7411500 -0.0065633159 -0.0065633159 1.1142125e-07 1.777232e-07 7.2636265e-07 -5.698221e-07 -0.0065633159 0 7411600 -0.0065633165 -0.0065633165 1.0827707e-07 1.7307205e-07 7.0778843e-07 -5.5602927e-07 -0.0065633165 0 7411700 -0.0065633172 -0.0065633172 1.0519004e-07 1.6854152e-07 6.8972292e-07 -5.4269433e-07 -0.0065633172 0 7411800 -0.0065633178 -0.0065633178 1.0216013e-07 1.6412841e-07 6.7215085e-07 -5.2979885e-07 -0.0065633178 0 7411900 -0.0065633184 -0.0065633184 9.9187248e-08 1.5982954e-07 6.5505741e-07 -5.173252e-07 -0.0065633184 0 7412000 -0.006563319 -0.006563319 9.6271156e-08 1.5564186e-07 6.3842828e-07 -5.0525667e-07 -0.006563319 0 7412100 -0.0065633196 -0.0065633196 9.3411582e-08 1.5156238e-07 6.2224962e-07 -4.9357726e-07 -0.0065633196 0 7412200 -0.0065633202 -0.0065633202 9.0608148e-08 1.4758818e-07 6.0650797e-07 -4.8227171e-07 -0.0065633202 0 7412300 -0.0065633208 -0.0065633208 8.7860422e-08 1.4371641e-07 5.9119035e-07 -4.7132548e-07 -0.0065633208 0 7412400 -0.0065633213 -0.0065633213 8.516791e-08 1.399443e-07 5.7628414e-07 -4.6072471e-07 -0.0065633213 0 7412500 -0.0065633219 -0.0065633219 8.2530073e-08 1.3626917e-07 5.6177718e-07 -4.5045613e-07 -0.0065633219 0 7412600 -0.0065633224 -0.0065633224 7.9946311e-08 1.3268836e-07 5.4765763e-07 -4.4050706e-07 -0.0065633224 0 7412700 -0.006563323 -0.006563323 7.7415988e-08 1.2919933e-07 5.3391405e-07 -4.3086542e-07 -0.006563323 0 7412800 -0.0065633235 -0.0065633235 7.4938438e-08 1.2579958e-07 5.2053537e-07 -4.2151964e-07 -0.0065633235 0 7412900 -0.006563324 -0.006563324 7.2512954e-08 1.2248669e-07 5.0751085e-07 -4.1245868e-07 -0.006563324 0 7413000 -0.0065633245 -0.0065633245 7.0138802e-08 1.1925828e-07 4.948301e-07 -4.0367197e-07 -0.0065633245 0 7413100 -0.006563325 -0.006563325 6.7815237e-08 1.1611206e-07 4.8248304e-07 -3.9514939e-07 -0.006563325 0 7413200 -0.0065633255 -0.0065633255 6.554148e-08 1.1304578e-07 4.7045992e-07 -3.8688126e-07 -0.0065633255 0 7413300 -0.006563326 -0.006563326 6.3316737e-08 1.1005728e-07 4.5875129e-07 -3.7885836e-07 -0.006563326 0 7413400 -0.0065633265 -0.0065633265 6.114021e-08 1.0714442e-07 4.4734798e-07 -3.7107177e-07 -0.0065633265 0 7413500 -0.006563327 -0.006563327 5.9011084e-08 1.0430517e-07 4.3624114e-07 -3.6351305e-07 -0.006563327 0 7413600 -0.0065633274 -0.0065633274 5.6928519e-08 1.0153748e-07 4.2542215e-07 -3.5617407e-07 -0.0065633274 0 7413700 -0.0065633279 -0.0065633279 5.4891714e-08 9.8839437e-08 4.1488271e-07 -3.4904701e-07 -0.0065633279 0 7413800 -0.0065633284 -0.0065633284 5.2899812e-08 9.620913e-08 4.0461474e-07 -3.4212443e-07 -0.0065633284 0 7413900 -0.0065633288 -0.0065633288 5.0951988e-08 9.3644719e-08 3.9461041e-07 -3.3539916e-07 -0.0065633288 0 7414000 -0.0065633293 -0.0065633293 4.9047401e-08 9.1144403e-08 3.8486214e-07 -3.2886434e-07 -0.0065633293 0 7414100 -0.0065633297 -0.0065633297 4.7185222e-08 8.870644e-08 3.7536261e-07 -3.2251338e-07 -0.0065633297 0 7414200 -0.0065633301 -0.0065633301 4.5364617e-08 8.6329138e-08 3.6610468e-07 -3.1633996e-07 -0.0065633301 0 7414300 -0.0065633306 -0.0065633306 4.3584751e-08 8.4010842e-08 3.5708145e-07 -3.1033804e-07 -0.0065633306 0 7414400 -0.006563331 -0.006563331 4.184481e-08 8.1749955e-08 3.4828625e-07 -3.0450178e-07 -0.006563331 0 7414500 -0.0065633314 -0.0065633314 4.0143982e-08 7.9544927e-08 3.3971259e-07 -2.9882558e-07 -0.0065633314 0 7414600 -0.0065633318 -0.0065633318 3.8481448e-08 7.7394229e-08 3.3135421e-07 -2.9330409e-07 -0.0065633318 0 7414700 -0.0065633322 -0.0065633322 3.6856413e-08 7.52964e-08 3.2320498e-07 -2.8793214e-07 -0.0065633322 0 7414800 -0.0065633327 -0.0065633327 3.5268076e-08 7.3249999e-08 3.1525902e-07 -2.827048e-07 -0.0065633327 0 7414900 -0.0065633331 -0.0065633331 3.3715666e-08 7.1253654e-08 3.0751062e-07 -2.7761728e-07 -0.0065633331 0 7415000 -0.0065633335 -0.0065633335 3.2198398e-08 6.9305993e-08 2.999542e-07 -2.72665e-07 -0.0065633335 0 7415100 -0.0065633338 -0.0065633338 3.0715508e-08 6.7405708e-08 2.9258439e-07 -2.6784358e-07 -0.0065633338 0 7415200 -0.0065633342 -0.0065633342 2.9266261e-08 6.5551536e-08 2.85396e-07 -2.6314876e-07 -0.0065633342 0 7415300 -0.0065633346 -0.0065633346 2.78499e-08 6.374223e-08 2.7838394e-07 -2.5857646e-07 -0.0065633346 0 7415400 -0.006563335 -0.006563335 2.6465711e-08 6.197659e-08 2.7154332e-07 -2.5412277e-07 -0.006563335 0 7415500 -0.0065633354 -0.0065633354 2.511296e-08 6.0253428e-08 2.6486937e-07 -2.4978392e-07 -0.0065633354 0 7415600 -0.0065633358 -0.0065633358 2.3790949e-08 5.8571629e-08 2.5835748e-07 -2.4555627e-07 -0.0065633358 0 7415700 -0.0065633362 -0.0065633362 2.2498984e-08 5.6930063e-08 2.5200319e-07 -2.414363e-07 -0.0065633362 0 7415800 -0.0065633365 -0.0065633365 2.1236392e-08 5.532769e-08 2.4580215e-07 -2.3742066e-07 -0.0065633365 0 7415900 -0.0065633369 -0.0065633369 2.0002489e-08 5.3763429e-08 2.3975014e-07 -2.335061e-07 -0.0065633369 0 7416000 -0.0065633373 -0.0065633373 1.8796629e-08 5.2236282e-08 2.3384309e-07 -2.2968949e-07 -0.0065633373 0 7416100 -0.0065633376 -0.0065633376 1.7618171e-08 5.0745268e-08 2.2807704e-07 -2.2596779e-07 -0.0065633376 0 7416200 -0.006563338 -0.006563338 1.6466476e-08 4.9289421e-08 2.2244812e-07 -2.2233812e-07 -0.006563338 0 7416300 -0.0065633383 -0.0065633383 1.5340941e-08 4.7867829e-08 2.1695264e-07 -2.1879765e-07 -0.0065633383 0 7416400 -0.0065633387 -0.0065633387 1.4240947e-08 4.6479563e-08 2.1158697e-07 -2.1534369e-07 -0.0065633387 0 7416500 -0.006563339 -0.006563339 1.3165892e-08 4.5123754e-08 2.0634757e-07 -2.1197365e-07 -0.006563339 0 7416600 -0.0065633394 -0.0065633394 1.2115215e-08 4.3799548e-08 2.0123107e-07 -2.0868497e-07 -0.0065633394 0 7416621 -0.0065633395 -0.0065633395 1.1897616e-08 4.3525394e-08 2.0017191e-07 -2.0800446e-07 -0.0065633395 0 Loop time of 44.2156 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656323144168 -0.00656333946637 -0.00656333946985 Force two-norm initial, final = 2.91705e-05 1.8657e-06 Force max component initial, final = 2.61809e-05 3.51408e-07 Final line search alpha, max atom move = 1 3.51408e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.94 | 39.94 | 39.94 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1511 | 1.1511 | 1.1511 | 0.0 | 2.60 Output | 0.060391 | 0.060391 | 0.060391 | 0.0 | 0.14 Modify | 0.092245 | 0.092245 | 0.092245 | 0.0 | 0.21 Other | | 2.972 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7416621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7416621 -0.006560095 -0.006560095 0.004321703 -0.0034009658 0.0029168423 0.013449232 -0.006560095 0 7416700 -0.0065601088 -0.0065601088 5.3621545e-07 -3.820631e-05 2.2985581e-05 1.6829375e-05 -0.0065601088 0 7416800 -0.0065601151 -0.0065601151 4.3381313e-07 2.5234878e-06 3.1392015e-06 -4.36125e-06 -0.0065601151 0 7416900 -0.0065601211 -0.0065601211 4.3942124e-07 2.5411427e-06 2.9763742e-06 -4.1992533e-06 -0.0065601211 0 7417000 -0.0065601267 -0.0065601267 4.438237e-07 2.4722666e-06 2.8947455e-06 -4.035541e-06 -0.0065601267 0 7417100 -0.0065601321 -0.0065601321 4.4706681e-07 2.4052221e-06 2.8158188e-06 -3.8798404e-06 -0.0065601321 0 7417200 -0.0065601372 -0.0065601372 4.4925525e-07 2.3401805e-06 2.7392887e-06 -3.7317034e-06 -0.0065601372 0 7417300 -0.0065601421 -0.0065601421 4.5048572e-07 2.277082e-06 2.6650796e-06 -3.5907045e-06 -0.0065601421 0 7417400 -0.0065601467 -0.0065601467 4.5084741e-07 2.2158679e-06 2.5931188e-06 -3.4564444e-06 -0.0065601467 0 7417500 -0.0065601511 -0.0065601511 4.5042256e-07 2.1564809e-06 2.5233355e-06 -3.3285488e-06 -0.0065601511 0 7417600 -0.0065601553 -0.0065601553 4.49287e-07 2.0988655e-06 2.4556613e-06 -3.2066659e-06 -0.0065601553 0 7417700 -0.0065601593 -0.0065601593 4.4751059e-07 2.0429676e-06 2.3900299e-06 -3.0904658e-06 -0.0065601593 0 7417800 -0.0065601631 -0.0065601631 4.4515767e-07 1.9887347e-06 2.3263768e-06 -2.9796385e-06 -0.0065601631 0 7417900 -0.0065601667 -0.0065601667 4.422875e-07 1.9361157e-06 2.2646397e-06 -2.8738928e-06 -0.0065601667 0 7418000 -0.0065601702 -0.0065601702 4.3895458e-07 1.885061e-06 2.204758e-06 -2.7729553e-06 -0.0065601702 0 7418100 -0.0065601735 -0.0065601735 4.3520907e-07 1.8355226e-06 2.1466732e-06 -2.6765686e-06 -0.0065601735 0 7418200 -0.0065601766 -0.0065601766 4.3109708e-07 1.7874536e-06 2.0903285e-06 -2.5844909e-06 -0.0065601766 0 7418300 -0.0065601796 -0.0065601796 4.2666099e-07 1.7408088e-06 2.0356689e-06 -2.4964947e-06 -0.0065601796 0 7418400 -0.0065601825 -0.0065601825 4.2193968e-07 1.6955441e-06 1.9826411e-06 -2.4123661e-06 -0.0065601825 0 7418500 -0.0065601853 -0.0065601853 4.1696888e-07 1.6516168e-06 1.9311935e-06 -2.3319037e-06 -0.0065601853 0 7418600 -0.0065601879 -0.0065601879 4.1178131e-07 1.6089855e-06 1.8812761e-06 -2.2549177e-06 -0.0065601879 0 7418700 -0.0065601904 -0.0065601904 4.0640698e-07 1.56761e-06 1.8328406e-06 -2.1812297e-06 -0.0065601904 0 7418800 -0.0065601928 -0.0065601928 4.0087336e-07 1.5274513e-06 1.78584e-06 -2.1106713e-06 -0.0065601928 0 7418900 -0.0065601952 -0.0065601952 3.9520559e-07 1.4884717e-06 1.7402291e-06 -2.043084e-06 -0.0065601952 0 7419000 -0.0065601974 -0.0065601974 3.8942662e-07 1.4506345e-06 1.6959638e-06 -1.9783184e-06 -0.0065601974 0 7419100 -0.0065601995 -0.0065601995 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1.1278029e-06 1.318609e-06 -1.4584369e-06 -0.0065602154 0 7420100 -0.0065602169 -0.0065602169 3.233635e-07 1.1004152e-06 1.2866193e-06 -1.416944e-06 -0.0065602169 0 7420200 -0.0065602183 -0.0065602183 3.1744713e-07 1.0738098e-06 1.2555461e-06 -1.3770145e-06 -0.0065602183 0 7420300 -0.0065602197 -0.0065602197 3.1158212e-07 1.0479622e-06 1.2253609e-06 -1.3385768e-06 -0.0065602197 0 7420400 -0.006560221 -0.006560221 3.0577396e-07 1.0228492e-06 1.1960359e-06 -1.3015631e-06 -0.006560221 0 7420500 -0.0065602222 -0.0065602222 3.0002753e-07 9.9844783e-07 1.1675441e-06 -1.2659094e-06 -0.0065602222 0 7420600 -0.0065602235 -0.0065602235 2.943471e-07 9.7473625e-07 1.1398597e-06 -1.2315546e-06 -0.0065602235 0 7420700 -0.0065602247 -0.0065602247 2.8873641e-07 9.5169308e-07 1.1129574e-06 -1.1984412e-06 -0.0065602247 0 7420800 -0.0065602258 -0.0065602258 2.8319873e-07 9.292977e-07 1.086813e-06 -1.1665145e-06 -0.0065602258 0 7420900 -0.006560227 -0.006560227 2.7773684e-07 9.0753015e-07 1.0614028e-06 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4.0282411e-07 -4.1263119e-07 -0.0065602569 0 7425600 -0.0065602573 -0.0065602573 1.0906145e-07 3.3698997e-07 3.953949e-07 -4.0520051e-07 -0.0065602573 0 7425700 -0.0065602577 -0.0065602577 1.0698813e-07 3.3078145e-07 3.8813949e-07 -3.9795654e-07 -0.0065602577 0 7425800 -0.0065602581 -0.0065602581 1.049592e-07 3.2471791e-07 3.8105309e-07 -3.9089341e-07 -0.0065602581 0 7425900 -0.0065602585 -0.0065602585 1.0297361e-07 3.1879536e-07 3.7413098e-07 -3.840055e-07 -0.0065602585 0 7426000 -0.0065602588 -0.0065602588 1.0103036e-07 3.1300986e-07 3.6736864e-07 -3.7728743e-07 -0.0065602588 0 7426100 -0.0065602592 -0.0065602592 9.9128469e-08 3.0735766e-07 3.6076168e-07 -3.7073393e-07 -0.0065602592 0 7426200 -0.0065602595 -0.0065602595 9.726697e-08 3.0183511e-07 3.5430581e-07 -3.6434001e-07 -0.0065602595 0 7426300 -0.0065602599 -0.0065602599 9.5444924e-08 2.9643862e-07 3.4799692e-07 -3.5810077e-07 -0.0065602599 0 7426400 -0.0065602602 -0.0065602602 9.3661399e-08 2.9116477e-07 3.4183099e-07 -3.5201157e-07 -0.0065602602 0 7426500 -0.0065602606 -0.0065602606 9.1915493e-08 2.8601024e-07 3.3580415e-07 -3.4606791e-07 -0.0065602606 0 7426600 -0.0065602609 -0.0065602609 9.0206313e-08 2.8097175e-07 3.299126e-07 -3.4026541e-07 -0.0065602609 0 7426621 -0.006560261 -0.006560261 8.9851967e-08 2.7992812e-07 3.2869222e-07 -3.3906444e-07 -0.006560261 0 Loop time of 44.1113 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656009499559 -0.00656026098088 -0.00656026098421 Force two-norm initial, final = 3.8335e-05 1.82586e-06 Force max component initial, final = 3.5513e-05 3.14496e-07 Final line search alpha, max atom move = 1 3.14496e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.772 | 39.772 | 39.772 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83244 | 0.83244 | 0.83244 | 0.0 | 1.89 Output | 0.0033252 | 0.0033252 | 0.0033252 | 0.0 | 0.01 Modify | 0.088288 | 0.088288 | 0.088288 | 0.0 | 0.20 Other | | 3.415 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7426621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7426621 -0.0065571093 -0.0065571093 0.004193806 -0.0041898165 0.0027048482 0.014066386 -0.0065571093 0 7426700 -0.0065571254 -0.0065571254 7.7001082e-07 -3.8732444e-05 2.4515972e-05 1.6526505e-05 -0.0065571254 0 7426800 -0.0065571331 -0.0065571331 6.5995986e-07 4.7660528e-06 2.8955484e-06 -5.6817215e-06 -0.0065571331 0 7426900 -0.0065571404 -0.0065571404 6.6292302e-07 4.7241568e-06 2.734271e-06 -5.4696588e-06 -0.0065571404 0 7427000 -0.0065571474 -0.0065571474 6.6451966e-07 4.5919166e-06 2.6605784e-06 -5.258936e-06 -0.0065571474 0 7427100 -0.006557154 -0.006557154 6.6482816e-07 4.4637308e-06 2.5893363e-06 -5.0585826e-06 -0.006557154 0 7427200 -0.0065571603 -0.0065571603 6.6397472e-07 4.3396995e-06 2.5202318e-06 -4.8680071e-06 -0.0065571603 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4.5883612e-07 2.0852296e-06 1.2355064e-06 -1.9442277e-06 -0.0065572572 0 7430100 -0.006557259 -0.006557259 4.5048051e-07 2.0355412e-06 1.206601e-06 -1.8907006e-06 -0.006557259 0 7430200 -0.0065572608 -0.0065572608 4.4222584e-07 1.9873231e-06 1.1785274e-06 -1.839173e-06 -0.0065572608 0 7430300 -0.0065572626 -0.0065572626 4.3407777e-07 1.9405268e-06 1.1512597e-06 -1.7895533e-06 -0.0065572626 0 7430400 -0.0065572642 -0.0065572642 4.2604116e-07 1.8951057e-06 1.1247726e-06 -1.7417548e-06 -0.0065572642 0 7430500 -0.0065572659 -0.0065572659 4.1812017e-07 1.8510144e-06 1.0990415e-06 -1.6956954e-06 -0.0065572659 0 7430600 -0.0065572674 -0.0065572674 4.1031832e-07 1.8082094e-06 1.0740429e-06 -1.6512973e-06 -0.0065572674 0 7430700 -0.006557269 -0.006557269 4.0263853e-07 1.7666487e-06 1.0497537e-06 -1.6084868e-06 -0.006557269 0 7430800 -0.0065572704 -0.0065572704 3.9508317e-07 1.7262917e-06 1.0261518e-06 -1.567194e-06 -0.0065572704 0 7430900 -0.0065572719 -0.0065572719 3.8765415e-07 1.6870993e-06 1.0032156e-06 -1.5273525e-06 -0.0065572719 0 7431000 -0.0065572733 -0.0065572733 3.803529e-07 1.6490336e-06 9.8092456e-07 -1.4888994e-06 -0.0065572733 0 7431100 -0.0065572746 -0.0065572746 3.7318049e-07 1.6120581e-06 9.5925839e-07 -1.4517751e-06 -0.0065572746 0 7431200 -0.0065572759 -0.0065572759 3.6613758e-07 1.5761377e-06 9.3819766e-07 -1.4159226e-06 -0.0065572759 0 7431300 -0.0065572772 -0.0065572772 3.5922453e-07 1.5412383e-06 9.1772355e-07 -1.3812882e-06 -0.0065572772 0 7431400 -0.0065572784 -0.0065572784 3.5244139e-07 1.507327e-06 8.9781783e-07 -1.3478207e-06 -0.0065572784 0 7431500 -0.0065572797 -0.0065572797 3.4578794e-07 1.4743723e-06 8.7846286e-07 -1.3154714e-06 -0.0065572797 0 7431600 -0.0065572808 -0.0065572808 3.3926372e-07 1.4423435e-06 8.5964158e-07 -1.2841939e-06 -0.0065572808 0 7431700 -0.006557282 -0.006557282 3.3286805e-07 1.4112109e-06 8.4133746e-07 -1.2539442e-06 -0.006557282 0 7431800 -0.0065572831 -0.0065572831 3.2660009e-07 1.3809462e-06 8.2353456e-07 -1.2246805e-06 -0.0065572831 0 7431900 -0.0065572842 -0.0065572842 3.2045876e-07 1.3515217e-06 8.0621739e-07 -1.1963629e-06 -0.0065572842 0 7432000 -0.0065572852 -0.0065572852 3.144429e-07 1.3229109e-06 7.8937102e-07 -1.1689532e-06 -0.0065572852 0 7432100 -0.0065572863 -0.0065572863 3.0855115e-07 1.295088e-06 7.7298096e-07 -1.1424155e-06 -0.0065572863 0 7432200 -0.0065572873 -0.0065572873 3.0278209e-07 1.2680281e-06 7.570332e-07 -1.1167151e-06 -0.0065572873 0 7432300 -0.0065572883 -0.0065572883 2.9713415e-07 1.2417074e-06 7.415142e-07 -1.0918191e-06 -0.0065572883 0 7432400 -0.0065572892 -0.0065572892 2.9160569e-07 1.2161026e-06 7.2641086e-07 -1.0676963e-06 -0.0065572892 0 7432500 -0.0065572902 -0.0065572902 2.86195e-07 1.1911913e-06 7.1171049e-07 -1.0443168e-06 -0.0065572902 0 7432600 -0.0065572911 -0.0065572911 2.8090029e-07 1.1669519e-06 6.9740081e-07 -1.0216519e-06 -0.0065572911 0 7432700 -0.006557292 -0.006557292 2.7571971e-07 1.1433636e-06 6.8346996e-07 -9.996744e-07 -0.006557292 0 7432800 -0.0065572928 -0.0065572928 2.7065138e-07 1.1204061e-06 6.6990642e-07 -9.7835836e-07 -0.0065572928 0 7432900 -0.0065572937 -0.0065572937 2.6569336e-07 1.0980599e-06 6.566991e-07 -9.5767889e-07 -0.0065572937 0 7433000 -0.0065572945 -0.0065572945 2.608437e-07 1.0763061e-06 6.4383722e-07 -9.3761223e-07 -0.0065572945 0 7433100 -0.0065572954 -0.0065572954 2.5610041e-07 1.0551266e-06 6.3131037e-07 -9.1813572e-07 -0.0065572954 0 7433200 -0.0065572962 -0.0065572962 2.5146151e-07 1.0345037e-06 6.1910849e-07 -8.9922764e-07 -0.0065572962 0 7433300 -0.0065572969 -0.0065572969 2.4692498e-07 1.0144204e-06 6.0722181e-07 -8.8086723e-07 -0.0065572969 0 7433400 -0.0065572977 -0.0065572977 2.4248881e-07 9.9486017e-07 5.9564091e-07 -8.6303464e-07 -0.0065572977 0 7433500 -0.0065572985 -0.0065572985 2.3815098e-07 9.7580719e-07 5.8435664e-07 -8.4571088e-07 -0.0065572985 0 7433600 -0.0065572992 -0.0065572992 2.3390948e-07 9.5724603e-07 5.7336016e-07 -8.2887775e-07 -0.0065572992 0 7433700 -0.0065572999 -0.0065572999 2.2976232e-07 9.3916183e-07 5.6264293e-07 -8.1251782e-07 -0.0065572999 0 7433800 -0.0065573006 -0.0065573006 2.2570747e-07 9.2154019e-07 5.5219666e-07 -7.9661442e-07 -0.0065573006 0 7433900 -0.0065573013 -0.0065573013 2.21743e-07 9.0436722e-07 5.4201334e-07 -7.8115157e-07 -0.0065573013 0 7434000 -0.006557302 -0.006557302 2.1786691e-07 8.8762946e-07 5.3208519e-07 -7.6611391e-07 -0.006557302 0 7434100 -0.0065573027 -0.0065573027 2.1407727e-07 8.713139e-07 5.2240473e-07 -7.5148681e-07 -0.0065573027 0 7434200 -0.0065573033 -0.0065573033 2.1037217e-07 8.5540796e-07 5.1296468e-07 -7.3725612e-07 -0.0065573033 0 7434300 -0.0065573039 -0.0065573039 2.067497e-07 8.3989947e-07 5.0375798e-07 -7.2340835e-07 -0.0065573039 0 7434400 -0.0065573046 -0.0065573046 2.0320799e-07 8.2477666e-07 4.9477786e-07 -7.0993055e-07 -0.0065573046 0 7434500 -0.0065573052 -0.0065573052 1.9974519e-07 8.1002814e-07 4.8601769e-07 -6.9681026e-07 -0.0065573052 0 7434600 -0.0065573058 -0.0065573058 1.9635948e-07 7.9564289e-07 4.7747108e-07 -6.8403552e-07 -0.0065573058 0 7434700 -0.0065573064 -0.0065573064 1.9304908e-07 7.8161025e-07 4.6913187e-07 -6.7159488e-07 -0.0065573064 0 7434800 -0.006557307 -0.006557307 1.8981222e-07 7.679199e-07 4.6099405e-07 -6.5947728e-07 -0.006557307 0 7434900 -0.0065573076 -0.0065573076 1.8664717e-07 7.5456186e-07 4.5305182e-07 -6.4767217e-07 -0.0065573076 0 7435000 -0.0065573081 -0.0065573081 1.8355224e-07 7.4152647e-07 4.4529959e-07 -6.3616935e-07 -0.0065573081 0 7435100 -0.0065573087 -0.0065573087 1.8052574e-07 7.2880437e-07 4.3773189e-07 -6.2495905e-07 -0.0065573087 0 7435200 -0.0065573092 -0.0065573092 1.7756605e-07 7.1638652e-07 4.3034346e-07 -6.1403184e-07 -0.0065573092 0 7435300 -0.0065573098 -0.0065573098 1.7467156e-07 7.0426417e-07 4.2312921e-07 -6.0337869e-07 -0.0065573098 0 7435400 -0.0065573103 -0.0065573103 1.718407e-07 6.9242882e-07 4.1608419e-07 -5.9299089e-07 -0.0065573103 0 7435500 -0.0065573108 -0.0065573108 1.6907193e-07 6.8087225e-07 4.0920361e-07 -5.8286005e-07 -0.0065573108 0 7435600 -0.0065573113 -0.0065573113 1.6636375e-07 6.6958654e-07 4.0248283e-07 -5.7297812e-07 -0.0065573113 0 7435700 -0.0065573118 -0.0065573118 1.6371467e-07 6.5856399e-07 3.9591737e-07 -5.6333735e-07 -0.0065573118 0 7435800 -0.0065573123 -0.0065573123 1.6112325e-07 6.4779713e-07 3.8950286e-07 -5.5393024e-07 -0.0065573123 0 7435900 -0.0065573128 -0.0065573128 1.5858808e-07 6.3727874e-07 3.8323509e-07 -5.447496e-07 -0.0065573128 0 7436000 -0.0065573133 -0.0065573133 1.5610777e-07 6.2700185e-07 3.7710997e-07 -5.3578851e-07 -0.0065573133 0 7436100 -0.0065573137 -0.0065573137 1.5368099e-07 6.1695968e-07 3.7112355e-07 -5.2704027e-07 -0.0065573137 0 7436200 -0.0065573142 -0.0065573142 1.513064e-07 6.0714567e-07 3.6527198e-07 -5.1849845e-07 -0.0065573142 0 7436300 -0.0065573147 -0.0065573147 1.4898273e-07 5.9755346e-07 3.5955155e-07 -5.1015682e-07 -0.0065573147 0 7436400 -0.0065573151 -0.0065573151 1.4670871e-07 5.8817691e-07 3.5395864e-07 -5.0200942e-07 -0.0065573151 0 7436500 -0.0065573155 -0.0065573155 1.4448312e-07 5.7901004e-07 3.4848978e-07 -4.9405046e-07 -0.0065573155 0 7436600 -0.006557316 -0.006557316 1.4230477e-07 5.700471e-07 3.4314156e-07 -4.8627435e-07 -0.006557316 0 7436621 -0.0065573161 -0.0065573161 1.418532e-07 5.6819025e-07 3.4203345e-07 -4.846641e-07 -0.0065573161 0 Loop time of 43.9483 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655710928037 -0.00655731606565 -0.00655731606995 Force two-norm initial, final = 4.04728e-05 2.07406e-06 Force max component initial, final = 3.71528e-05 4.82043e-07 Final line search alpha, max atom move = 1 4.82043e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1829 | 1.1829 | 1.1829 | 0.0 | 2.69 Output | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 0.01 Modify | 0.092237 | 0.092237 | 0.092237 | 0.0 | 0.21 Other | | 3.071 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7436621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436621 -0.0065542395 -0.0065542395 0.0041484556 -0.0036944528 0.0026508502 0.013488969 -0.0065542395 0 7436700 -0.0065542547 -0.0065542547 9.9839999e-07 -3.3077742e-05 2.187853e-05 1.4194412e-05 -0.0065542547 0 7436800 -0.0065542626 -0.0065542626 8.8871085e-07 6.5211475e-06 2.3947081e-06 -6.249723e-06 -0.0065542626 0 7436900 -0.0065542701 -0.0065542701 8.8488053e-07 6.4188077e-06 2.2553392e-06 -6.0195052e-06 -0.0065542701 0 7437000 -0.0065542772 -0.0065542772 8.7988443e-07 6.2369895e-06 2.1956405e-06 -5.7929767e-06 -0.0065542772 0 7437100 -0.006554284 -0.006554284 8.7381823e-07 6.0610741e-06 2.1379023e-06 -5.5775218e-06 -0.006554284 0 7437200 -0.0065542904 -0.0065542904 8.6680237e-07 5.8910625e-06 2.0818508e-06 -5.3725062e-06 -0.0065542904 0 7437300 -0.0065542966 -0.0065542966 8.5894706e-07 5.7267371e-06 2.0274395e-06 -5.1773354e-06 -0.0065542966 0 7437400 -0.0065543024 -0.0065543024 8.5035312e-07 5.5678886e-06 1.9746235e-06 -4.9914528e-06 -0.0065543024 0 7437500 -0.006554308 -0.006554308 8.4111268e-07 5.4143161e-06 1.9233585e-06 -4.8143366e-06 -0.006554308 0 7437600 -0.0065543133 -0.0065543133 8.3130983e-07 5.2658264e-06 1.873601e-06 -4.6454979e-06 -0.0065543133 0 7437700 -0.0065543184 -0.0065543184 8.2102139e-07 5.1222343e-06 1.8253083e-06 -4.4844785e-06 -0.0065543184 0 7437800 -0.0065543232 -0.0065543232 8.1031732e-07 4.9833615e-06 1.7784387e-06 -4.3308483e-06 -0.0065543232 0 7437900 -0.0065543278 -0.0065543278 7.9926142e-07 4.8490369e-06 1.7329512e-06 -4.1842039e-06 -0.0065543278 0 7438000 -0.0065543322 -0.0065543322 7.8791171e-07 4.7190961e-06 1.6888058e-06 -4.0441668e-06 -0.0065543322 0 7438100 -0.0065543365 -0.0065543365 7.7632097e-07 4.5933811e-06 1.6459632e-06 -3.9103814e-06 -0.0065543365 0 7438200 -0.0065543405 -0.0065543405 7.645371e-07 4.47174e-06 1.6043853e-06 -3.7825139e-06 -0.0065543405 0 7438300 -0.0065543444 -0.0065543444 7.5260357e-07 4.3540267e-06 1.5640346e-06 -3.6602505e-06 -0.0065543444 0 7438400 -0.0065543482 -0.0065543482 7.4055972e-07 4.2401009e-06 1.5248746e-06 -3.5432963e-06 -0.0065543482 0 7438500 -0.0065543517 -0.0065543517 7.2844117e-07 4.1298275e-06 1.48687e-06 -3.431374e-06 -0.0065543517 0 7438600 -0.0065543552 -0.0065543552 7.1628001e-07 4.0230769e-06 1.4499859e-06 -3.3242227e-06 -0.0065543552 0 7438700 -0.0065543585 -0.0065543585 7.0410525e-07 3.919724e-06 1.4141887e-06 -3.221597e-06 -0.0065543585 0 7438800 -0.0065543616 -0.0065543616 6.919429e-07 3.819649e-06 1.3794456e-06 -3.1232659e-06 -0.0065543616 0 7438900 -0.0065543647 -0.0065543647 6.7981632e-07 3.7227361e-06 1.3457244e-06 -3.0290116e-06 -0.0065543647 0 7439000 -0.0065543676 -0.0065543676 6.6774645e-07 3.6288744e-06 1.3129941e-06 -2.9386292e-06 -0.0065543676 0 7439100 -0.0065543705 -0.0065543705 6.5575195e-07 3.5379569e-06 1.2812246e-06 -2.8519256e-06 -0.0065543705 0 7439200 -0.0065543732 -0.0065543732 6.4384943e-07 3.4498807e-06 1.2503862e-06 -2.7687186e-06 -0.0065543732 0 7439300 -0.0065543758 -0.0065543758 6.320536e-07 3.3645467e-06 1.2204506e-06 -2.6888364e-06 -0.0065543758 0 7439400 -0.0065543783 -0.0065543783 6.2037745e-07 3.2818596e-06 1.1913898e-06 -2.6121171e-06 -0.0065543783 0 7439500 -0.0065543808 -0.0065543808 6.0883242e-07 3.2017278e-06 1.163177e-06 -2.5384075e-06 -0.0065543808 0 7439600 -0.0065543832 -0.0065543832 5.9742847e-07 3.1240628e-06 1.1357859e-06 -2.4675633e-06 -0.0065543832 0 7439700 -0.0065543855 -0.0065543855 5.8617426e-07 3.0487796e-06 1.1091912e-06 -2.399448e-06 -0.0065543855 0 7439800 -0.0065543877 -0.0065543877 5.7507725e-07 2.9757964e-06 1.0833682e-06 -2.3339329e-06 -0.0065543877 0 7439900 -0.0065543898 -0.0065543898 5.6414378e-07 2.9050342e-06 1.058293e-06 -2.2708959e-06 -0.0065543898 0 7440000 -0.0065543919 -0.0065543919 5.5337923e-07 2.8364173e-06 1.0339423e-06 -2.2102219e-06 -0.0065543919 0 7440100 -0.0065543939 -0.0065543939 5.4278805e-07 2.7698723e-06 1.0102937e-06 -2.1518019e-06 -0.0065543939 0 7440200 -0.0065543959 -0.0065543959 5.3237387e-07 2.7053289e-06 9.8732536e-07 -2.0955327e-06 -0.0065543959 0 7440300 -0.0065543977 -0.0065543977 5.2213956e-07 2.6427193e-06 9.6501606e-07 -2.0413166e-06 -0.0065543977 0 7440400 -0.0065543996 -0.0065543996 5.1208731e-07 2.5819779e-06 9.4334533e-07 -1.9890613e-06 -0.0065543996 0 7440500 -0.0065544014 -0.0065544014 5.0221873e-07 2.5230418e-06 9.222933e-07 -1.9386789e-06 -0.0065544014 0 7440600 -0.0065544031 -0.0065544031 4.9253485e-07 2.4658504e-06 9.0184071e-07 -1.8900866e-06 -0.0065544031 0 7440700 -0.0065544048 -0.0065544048 4.8303618e-07 2.4103451e-06 8.8196891e-07 -1.8432055e-06 -0.0065544048 0 7440800 -0.0065544064 -0.0065544064 4.737228e-07 2.3564695e-06 8.6265981e-07 -1.7979609e-06 -0.0065544064 0 7440900 -0.006554408 -0.006554408 4.6459439e-07 2.3041693e-06 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-0.0065544206 0 7441900 -0.0065544218 -0.0065544218 3.8319634e-07 1.8571664e-06 6.8276432e-07 -1.3903417e-06 -0.0065544218 0 7442000 -0.0065544231 -0.0065544231 3.7600092e-07 1.819119e-06 6.689885e-07 -1.3601047e-06 -0.0065544231 0 7442100 -0.0065544242 -0.0065544242 3.6896724e-07 1.7821281e-06 6.5558642e-07 -1.3308128e-06 -0.0065544242 0 7442200 -0.0065544254 -0.0065544254 3.6209249e-07 1.74616e-06 6.4254656e-07 -1.3024291e-06 -0.0065544254 0 7442300 -0.0065544265 -0.0065544265 3.553738e-07 1.7111817e-06 6.2985781e-07 -1.2749181e-06 -0.0065544265 0 7442400 -0.0065544276 -0.0065544276 3.488083e-07 1.6771617e-06 6.1750942e-07 -1.2482462e-06 -0.0065544276 0 7442500 -0.0065544287 -0.0065544287 3.4239303e-07 1.6440695e-06 6.0549094e-07 -1.2223814e-06 -0.0065544287 0 7442600 -0.0065544298 -0.0065544298 3.3612506e-07 1.6118756e-06 5.9379231e-07 -1.1972927e-06 -0.0065544298 0 7442700 -0.0065544308 -0.0065544308 3.3000143e-07 1.5805516e-06 5.8240377e-07 -1.1729511e-06 -0.0065544308 0 7442800 -0.0065544318 -0.0065544318 3.2401916e-07 1.55007e-06 5.7131586e-07 -1.1493284e-06 -0.0065544318 0 7442900 -0.0065544328 -0.0065544328 3.181753e-07 1.5204043e-06 5.6051945e-07 -1.1263979e-06 -0.0065544328 0 7443000 -0.0065544338 -0.0065544338 3.1246688e-07 1.491529e-06 5.500057e-07 -1.1041341e-06 -0.0065544338 0 7443100 -0.0065544348 -0.0065544348 3.0689098e-07 1.4634193e-06 5.3976605e-07 -1.0825124e-06 -0.0065544348 0 7443200 -0.0065544357 -0.0065544357 3.0144467e-07 1.4360514e-06 5.2979221e-07 -1.0615096e-06 -0.0065544357 0 7443300 -0.0065544366 -0.0065544366 2.9612504e-07 1.4094021e-06 5.2007617e-07 -1.0411031e-06 -0.0065544366 0 7443400 -0.0065544375 -0.0065544375 2.9092924e-07 1.3834493e-06 5.1061016e-07 -1.0212717e-06 -0.0065544375 0 7443500 -0.0065544384 -0.0065544384 2.8585442e-07 1.3581714e-06 5.0138669e-07 -1.0019948e-06 -0.0065544384 0 7443600 -0.0065544393 -0.0065544393 2.8089778e-07 1.3335476e-06 4.9239847e-07 -9.8325278e-07 -0.0065544393 0 7443700 -0.0065544401 -0.0065544401 2.7605655e-07 1.3095579e-06 4.8363849e-07 -9.6502679e-07 -0.0065544401 0 7443800 -0.006554441 -0.006554441 2.7132801e-07 1.2861829e-06 4.7509993e-07 -9.4729883e-07 -0.006554441 0 7443900 -0.0065544418 -0.0065544418 2.6670948e-07 1.2634039e-06 4.6677622e-07 -9.3005165e-07 -0.0065544418 0 7444000 -0.0065544426 -0.0065544426 2.621983e-07 1.2412026e-06 4.5866095e-07 -9.1326864e-07 -0.0065544426 0 7444100 -0.0065544434 -0.0065544434 2.5779188e-07 1.2195616e-06 4.5074797e-07 -8.9693395e-07 -0.0065544434 0 7444200 -0.0065544442 -0.0065544442 2.5348769e-07 1.1984641e-06 4.4303132e-07 -8.8103231e-07 -0.0065544442 0 7444300 -0.006554445 -0.006554445 2.4928319e-07 1.1778935e-06 4.3550518e-07 -8.6554912e-07 -0.006554445 0 7444400 -0.0065544457 -0.0065544457 2.4517595e-07 1.1578342e-06 4.2816398e-07 -8.5047034e-07 -0.0065544457 0 7444500 -0.0065544465 -0.0065544465 2.4116354e-07 1.1382708e-06 4.210023e-07 -8.3578249e-07 -0.0065544465 0 7444600 -0.0065544472 -0.0065544472 2.3724362e-07 1.1191886e-06 4.1401488e-07 -8.214726e-07 -0.0065544472 0 7444700 -0.0065544479 -0.0065544479 2.3341386e-07 1.1005732e-06 4.0719664e-07 -8.0752827e-07 -0.0065544479 0 7444800 -0.0065544486 -0.0065544486 2.29672e-07 1.0824109e-06 4.0054268e-07 -7.9393756e-07 -0.0065544486 0 7444900 -0.0065544493 -0.0065544493 2.2601583e-07 1.0646882e-06 3.9404823e-07 -7.8068895e-07 -0.0065544493 0 7445000 -0.00655445 -0.00655445 2.2244319e-07 1.0473923e-06 3.8770869e-07 -7.6777144e-07 -0.00655445 0 7445100 -0.0065544507 -0.0065544507 2.1895194e-07 1.0305106e-06 3.8151957e-07 -7.5517437e-07 -0.0065544507 0 7445200 -0.0065544514 -0.0065544514 2.1554004e-07 1.0140311e-06 3.7547658e-07 -7.4288757e-07 -0.0065544514 0 7445300 -0.006554452 -0.006554452 2.1220544e-07 9.9794203e-07 3.6957551e-07 -7.3090121e-07 -0.006554452 0 7445400 -0.0065544527 -0.0065544527 2.0894619e-07 9.8223208e-07 3.6381231e-07 -7.1920581e-07 -0.0065544527 0 7445500 -0.0065544533 -0.0065544533 2.0576034e-07 9.6689027e-07 3.5818305e-07 -7.077923e-07 -0.0065544533 0 7445600 -0.0065544539 -0.0065544539 2.0264604e-07 9.5190607e-07 3.5268395e-07 -6.9665191e-07 -0.0065544539 0 7445700 -0.0065544545 -0.0065544545 1.9960142e-07 9.3726915e-07 3.4731132e-07 -6.857762e-07 -0.0065544545 0 7445800 -0.0065544551 -0.0065544551 1.9662472e-07 9.2296963e-07 3.4206158e-07 -6.7515706e-07 -0.0065544551 0 7445900 -0.0065544557 -0.0065544557 1.9371417e-07 9.0899786e-07 3.3693128e-07 -6.6478664e-07 -0.0065544557 0 7446000 -0.0065544563 -0.0065544563 1.9086807e-07 8.9534456e-07 3.3191707e-07 -6.5465743e-07 -0.0065544563 0 7446100 -0.0065544569 -0.0065544569 1.8808477e-07 8.8200072e-07 3.2701571e-07 -6.4476212e-07 -0.0065544569 0 7446200 -0.0065544575 -0.0065544575 1.8536265e-07 8.6895762e-07 3.2222406e-07 -6.3509374e-07 -0.0065544575 0 7446300 -0.0065544581 -0.0065544581 1.8270012e-07 8.5620681e-07 3.1753906e-07 -6.2564551e-07 -0.0065544581 0 7446400 -0.0065544586 -0.0065544586 1.8009568e-07 8.4374014e-07 3.1295779e-07 -6.164109e-07 -0.0065544586 0 7446500 -0.0065544592 -0.0065544592 1.7754779e-07 8.3154966e-07 3.0847735e-07 -6.0738364e-07 -0.0065544592 0 7446600 -0.0065544597 -0.0065544597 1.7505502e-07 8.1962772e-07 3.0409501e-07 -5.9855767e-07 -0.0065544597 0 7446621 -0.0065544598 -0.0065544598 1.7453841e-07 8.1715753e-07 3.0318692e-07 -5.9672923e-07 -0.0065544598 0 Loop time of 43.9948 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655423947162 -0.00655445981679 -0.00655445982217 Force two-norm initial, final = 3.87352e-05 2.31917e-06 Force max component initial, final = 3.56376e-05 5.74517e-07 Final line search alpha, max atom move = 1 5.74517e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.528 | 39.528 | 39.528 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91363 | 0.91363 | 0.91363 | 0.0 | 2.08 Output | 0.01989 | 0.01989 | 0.01989 | 0.0 | 0.05 Modify | 0.010868 | 0.010868 | 0.010868 | 0.0 | 0.02 Other | | 3.522 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7446621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7446621 -0.0065515919 -0.0065515919 0.0039314621 -0.0031297678 0.002135834 0.01278832 -0.0065515919 0 7446700 -0.0065516053 -0.0065516053 1.1630706e-06 -2.6126936e-05 1.6599898e-05 1.301625e-05 -0.0065516053 0 7446800 -0.0065516123 -0.0065516123 1.0536197e-06 7.3418581e-06 1.8600469e-06 -6.0410459e-06 -0.0065516123 0 7446900 -0.0065516189 -0.0065516189 1.0415815e-06 7.2027064e-06 1.750377e-06 -5.8283388e-06 -0.0065516189 0 7447000 -0.0065516252 -0.0065516252 1.0288623e-06 7.0003912e-06 1.7052823e-06 -5.6190868e-06 -0.0065516252 0 7447100 -0.0065516313 -0.0065516313 1.0155441e-06 6.8047739e-06 1.6616415e-06 -5.4197833e-06 -0.0065516313 0 7447200 -0.0065516371 -0.0065516371 1.0017166e-06 6.6157809e-06 1.6192373e-06 -5.2298683e-06 -0.0065516371 0 7447300 -0.0065516426 -0.0065516426 9.8746154e-07 6.4331636e-06 1.5780385e-06 -5.0488175e-06 -0.0065516426 0 7447400 -0.0065516478 -0.0065516478 9.7285292e-07 6.2566834e-06 1.5380148e-06 -4.8761395e-06 -0.0065516478 0 7447500 -0.0065516528 -0.0065516528 9.5795798e-07 6.0861113e-06 1.499136e-06 -4.7113734e-06 -0.0065516528 0 7447600 -0.0065516576 -0.0065516576 9.4283763e-07 5.9212275e-06 1.4613723e-06 -4.5540869e-06 -0.0065516576 0 7447700 -0.0065516622 -0.0065516622 9.2754699e-07 5.7618213e-06 1.4246941e-06 -4.4038744e-06 -0.0065516622 0 7447800 -0.0065516667 -0.0065516667 9.1213587e-07 5.6076903e-06 1.3890723e-06 -4.260355e-06 -0.0065516667 0 7447900 -0.0065516709 -0.0065516709 8.966492e-07 5.4586404e-06 1.3544783e-06 -4.1231711e-06 -0.0065516709 0 7448000 -0.0065516749 -0.0065516749 8.8112744e-07 5.3144852e-06 1.3208839e-06 -3.9919868e-06 -0.0065516749 0 7448100 -0.0065516788 -0.0065516788 8.6560692e-07 5.1750457e-06 1.2882613e-06 -3.8664862e-06 -0.0065516788 0 7448200 -0.0065516826 -0.0065516826 8.5012026e-07 5.0401499e-06 1.2565834e-06 -3.7463725e-06 -0.0065516826 0 7448300 -0.0065516862 -0.0065516862 8.3469662e-07 4.9096329e-06 1.2258235e-06 -3.6313665e-06 -0.0065516862 0 7448400 -0.0065516896 -0.0065516896 8.1936197e-07 4.7833361e-06 1.1959553e-06 -3.5212055e-06 -0.0065516896 0 7448500 -0.006551693 -0.006551693 8.0413946e-07 4.6611071e-06 1.1669535e-06 -3.4156422e-06 -0.006551693 0 7448600 -0.0065516962 -0.0065516962 7.8904957e-07 4.5427995e-06 1.1387928e-06 -3.3144436e-06 -0.0065516962 0 7448700 -0.0065516993 -0.0065516993 7.7411036e-07 4.4282728e-06 1.1114489e-06 -3.2173906e-06 -0.0065516993 0 7448800 -0.0065517023 -0.0065517023 7.593377e-07 4.3173916e-06 1.0848979e-06 -3.1242764e-06 -0.0065517023 0 7448900 -0.0065517051 -0.0065517051 7.4474546e-07 4.2100261e-06 1.0591164e-06 -3.0349061e-06 -0.0065517051 0 7449000 -0.0065517079 -0.0065517079 7.3034567e-07 4.1060512e-06 1.0340817e-06 -2.9490959e-06 -0.0065517079 0 7449100 -0.0065517106 -0.0065517106 7.1614867e-07 4.0053469e-06 1.0097718e-06 -2.8666726e-06 -0.0065517106 0 7449200 -0.0065517132 -0.0065517132 7.0216331e-07 3.9077977e-06 9.8616479e-07 -2.7874725e-06 -0.0065517132 0 7449300 -0.0065517157 -0.0065517157 6.8839703e-07 3.8132924e-06 9.6323983e-07 -2.7113412e-06 -0.0065517157 0 7449400 -0.0065517182 -0.0065517182 6.7485603e-07 3.7217242e-06 9.4097639e-07 -2.6381325e-06 -0.0065517182 0 7449500 -0.0065517206 -0.0065517206 6.6154536e-07 3.6329903e-06 9.1935453e-07 -2.5677088e-06 -0.0065517206 0 7449600 -0.0065517229 -0.0065517229 6.4846904e-07 3.5469919e-06 8.9835487e-07 -2.4999396e-06 -0.0065517229 0 7449700 -0.0065517251 -0.0065517251 6.3563017e-07 3.4636337e-06 8.7795855e-07 -2.4347017e-06 -0.0065517251 0 7449800 -0.0065517272 -0.0065517272 6.2303095e-07 3.3828241e-06 8.5814724e-07 -2.3718785e-06 -0.0065517272 0 7449900 -0.0065517293 -0.0065517293 6.1067286e-07 3.3044751e-06 8.3890313e-07 -2.3113596e-06 -0.0065517293 0 7450000 -0.0065517314 -0.0065517314 5.9855671e-07 3.2285019e-06 8.2020893e-07 -2.2530407e-06 -0.0065517314 0 7450100 -0.0065517334 -0.0065517334 5.8668264e-07 3.1548227e-06 8.0204784e-07 -2.1968226e-06 -0.0065517334 0 7450200 -0.0065517353 -0.0065517353 5.7505026e-07 3.0833589e-06 7.8440355e-07 -2.1426117e-06 -0.0065517353 0 7450300 -0.0065517372 -0.0065517372 5.6365869e-07 3.014035e-06 7.6726021e-07 -2.0903191e-06 -0.0065517372 0 7450400 -0.006551739 -0.006551739 5.5250659e-07 2.9467779e-06 7.5060248e-07 -2.0398606e-06 -0.006551739 0 7450500 -0.0065517408 -0.0065517408 5.4159223e-07 2.8815176e-06 7.3441542e-07 -1.9911563e-06 -0.0065517408 0 7450600 -0.0065517425 -0.0065517425 5.3091356e-07 2.8181863e-06 7.1868461e-07 -1.9441302e-06 -0.0065517425 0 7450700 -0.0065517442 -0.0065517442 5.2046817e-07 2.756719e-06 7.03396e-07 -1.8987105e-06 -0.0065517442 0 7450800 -0.0065517458 -0.0065517458 5.1025342e-07 2.6970529e-06 6.88536e-07 -1.8548287e-06 -0.0065517458 0 7450900 -0.0065517475 -0.0065517475 5.0026642e-07 2.6391277e-06 6.7409141e-07 -1.8124199e-06 -0.0065517475 0 7451000 -0.006551749 -0.006551749 4.9050405e-07 2.582885e-06 6.6004947e-07 -1.7714223e-06 -0.006551749 0 7451100 -0.0065517506 -0.0065517506 4.8096306e-07 2.5282688e-06 6.4639775e-07 -1.7317774e-06 -0.0065517506 0 7451200 -0.0065517521 -0.0065517521 4.7164002e-07 2.475225e-06 6.331243e-07 -1.6934292e-06 -0.0065517521 0 7451300 -0.0065517535 -0.0065517535 4.6253136e-07 2.4237014e-06 6.2021746e-07 -1.6563248e-06 -0.0065517535 0 7451400 -0.006551755 -0.006551755 4.5363344e-07 2.3736479e-06 6.0766594e-07 -1.6204135e-06 -0.006551755 0 7451500 -0.0065517564 -0.0065517564 4.449425e-07 2.3250159e-06 5.9545885e-07 -1.5856472e-06 -0.0065517564 0 7451600 -0.0065517578 -0.0065517578 4.3645471e-07 2.2777588e-06 5.8358559e-07 -1.5519803e-06 -0.0065517578 0 7451700 -0.0065517591 -0.0065517591 4.2816622e-07 2.2318316e-06 5.7203593e-07 -1.5193688e-06 -0.0065517591 0 7451800 -0.0065517604 -0.0065517604 4.2007311e-07 2.1871908e-06 5.6079992e-07 -1.4877714e-06 -0.0065517604 0 7451900 -0.0065517617 -0.0065517617 4.1217145e-07 2.1437947e-06 5.4986798e-07 -1.4571483e-06 -0.0065517617 0 7452000 -0.006551763 -0.006551763 4.0445728e-07 2.1016027e-06 5.3923078e-07 -1.4274616e-06 -0.006551763 0 7452100 -0.0065517642 -0.0065517642 3.9692665e-07 2.060576e-06 5.2887931e-07 -1.3986754e-06 -0.0065517642 0 7452200 -0.0065517654 -0.0065517654 3.895756e-07 2.020677e-06 5.1880486e-07 -1.370755e-06 -0.0065517654 0 7452300 -0.0065517666 -0.0065517666 3.824002e-07 1.9818694e-06 5.0899895e-07 -1.3436677e-06 -0.0065517666 0 7452400 -0.0065517678 -0.0065517678 3.7539654e-07 1.9441182e-06 4.9945342e-07 -1.317382e-06 -0.0065517678 0 7452500 -0.006551769 -0.006551769 3.6856074e-07 1.9073899e-06 4.9016034e-07 -1.291868e-06 -0.006551769 0 7452600 -0.0065517701 -0.0065517701 3.6188894e-07 1.8716516e-06 4.8111204e-07 -1.2670969e-06 -0.0065517701 0 7452700 -0.0065517712 -0.0065517712 3.5537732e-07 1.8368721e-06 4.723011e-07 -1.2430413e-06 -0.0065517712 0 7452800 -0.0065517723 -0.0065517723 3.4902213e-07 1.8030211e-06 4.6372034e-07 -1.219675e-06 -0.0065517723 0 7452900 -0.0065517734 -0.0065517734 3.4281964e-07 1.7700691e-06 4.5536279e-07 -1.196973e-06 -0.0065517734 0 7453000 -0.0065517744 -0.0065517744 3.3676619e-07 1.737988e-06 4.4722172e-07 -1.1749112e-06 -0.0065517744 0 7453100 -0.0065517755 -0.0065517755 3.3085815e-07 1.7067505e-06 4.392906e-07 -1.1534666e-06 -0.0065517755 0 7453200 -0.0065517765 -0.0065517765 3.2509198e-07 1.6763302e-06 4.3156313e-07 -1.1326174e-06 -0.0065517765 0 7453300 -0.0065517775 -0.0065517775 3.1946418e-07 1.6467017e-06 4.2403319e-07 -1.1123424e-06 -0.0065517775 0 7453400 -0.0065517785 -0.0065517785 3.1397131e-07 1.6178405e-06 4.1669489e-07 -1.0926214e-06 -0.0065517785 0 7453500 -0.0065517794 -0.0065517794 3.0861e-07 1.5897227e-06 4.0954247e-07 -1.0734352e-06 -0.0065517794 0 7453600 -0.0065517804 -0.0065517804 3.0337695e-07 1.5623255e-06 4.0257041e-07 -1.0547651e-06 -0.0065517804 0 7453700 -0.0065517813 -0.0065517813 2.982689e-07 1.5356268e-06 3.9577334e-07 -1.0365934e-06 -0.0065517813 0 7453800 -0.0065517822 -0.0065517822 2.9328269e-07 1.5096051e-06 3.8914606e-07 -1.0189031e-06 -0.0065517822 0 7453900 -0.0065517831 -0.0065517831 2.8841519e-07 1.4842399e-06 3.8268354e-07 -1.0016778e-06 -0.0065517831 0 7454000 -0.006551784 -0.006551784 2.8366337e-07 1.459511e-06 3.7638093e-07 -9.8490186e-07 -0.006551784 0 7454100 -0.0065517849 -0.0065517849 2.7902424e-07 1.4353994e-06 3.702335e-07 -9.6856013e-07 -0.0065517849 0 7454200 -0.0065517858 -0.0065517858 2.744949e-07 1.4118862e-06 3.6423668e-07 -9.526382e-07 -0.0065517858 0 7454300 -0.0065517866 -0.0065517866 2.7007249e-07 1.3889536e-06 3.5838609e-07 -9.3712218e-07 -0.0065517866 0 7454400 -0.0065517875 -0.0065517875 2.6575423e-07 1.366584e-06 3.5267742e-07 -9.2199872e-07 -0.0065517875 0 7454500 -0.0065517883 -0.0065517883 2.6153741e-07 1.3447606e-06 3.4710655e-07 -9.0725497e-07 -0.0065517883 0 7454600 -0.0065517891 -0.0065517891 2.5741937e-07 1.3234673e-06 3.4166945e-07 -8.9287865e-07 -0.0065517891 0 7454700 -0.00655179 -0.00655179 2.5339753e-07 1.3026882e-06 3.3636226e-07 -8.7885789e-07 -0.00655179 0 7454800 -0.0065517907 -0.0065517907 2.4946935e-07 1.2824081e-06 3.311812e-07 -8.651813e-07 -0.0065517907 0 7454900 -0.0065517915 -0.0065517915 2.4563238e-07 1.2626124e-06 3.2612264e-07 -8.5183793e-07 -0.0065517915 0 7455000 -0.0065517923 -0.0065517923 2.4188422e-07 1.2432868e-06 3.2118307e-07 -8.388172e-07 -0.0065517923 0 7455100 -0.0065517931 -0.0065517931 2.3822253e-07 1.2244175e-06 3.1635906e-07 -8.26109e-07 -0.0065517931 0 7455200 -0.0065517938 -0.0065517938 2.3464502e-07 1.2059913e-06 3.1164731e-07 -8.1370356e-07 -0.0065517938 0 7455300 -0.0065517946 -0.0065517946 2.3114947e-07 1.1879953e-06 3.0704462e-07 -8.0159146e-07 -0.0065517946 0 7455400 -0.0065517953 -0.0065517953 2.2773372e-07 1.1704169e-06 3.0254788e-07 -7.8976364e-07 -0.0065517953 0 7455500 -0.006551796 -0.006551796 2.2439565e-07 1.1532443e-06 2.9815409e-07 -7.7821142e-07 -0.006551796 0 7455600 -0.0065517968 -0.0065517968 2.2113321e-07 1.1364656e-06 2.9386036e-07 -7.6692636e-07 -0.0065517968 0 7455700 -0.0065517975 -0.0065517975 2.1794441e-07 1.1200697e-06 2.8966385e-07 -7.5590036e-07 -0.0065517975 0 7455800 -0.0065517982 -0.0065517982 2.1482729e-07 1.1040457e-06 2.8556184e-07 -7.4512563e-07 -0.0065517982 0 7455900 -0.0065517988 -0.0065517988 2.1177996e-07 1.0883828e-06 2.8155168e-07 -7.3459465e-07 -0.0065517988 0 7456000 -0.0065517995 -0.0065517995 2.0880057e-07 1.0730711e-06 2.7763081e-07 -7.2430016e-07 -0.0065517995 0 7456100 -0.0065518002 -0.0065518002 2.0588734e-07 1.0581004e-06 2.7379676e-07 -7.1423516e-07 -0.0065518002 0 7456200 -0.0065518009 -0.0065518009 2.0303851e-07 1.0434613e-06 2.700471e-07 -7.0439292e-07 -0.0065518009 0 7456300 -0.0065518015 -0.0065518015 2.0025239e-07 1.0291445e-06 2.6637952e-07 -6.9476689e-07 -0.0065518015 0 7456400 -0.0065518022 -0.0065518022 1.9752732e-07 1.0151411e-06 2.6279175e-07 -6.8535083e-07 -0.0065518022 0 7456500 -0.0065518028 -0.0065518028 1.948617e-07 1.0014421e-06 2.5928161e-07 -6.7613864e-07 -0.0065518028 0 7456600 -0.0065518034 -0.0065518034 1.9225397e-07 9.8803943e-07 2.5584696e-07 -6.6712448e-07 -0.0065518034 0 7456621 -0.0065518036 -0.0065518036 1.9171355e-07 9.852617e-07 2.5513508e-07 -6.6525614e-07 -0.0065518036 0 Loop time of 43.8605 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655159193624 -0.00655180356149 -0.00655180356776 Force two-norm initial, final = 3.63108e-05 2.50383e-06 Force max component initial, final = 3.3796e-05 6.21146e-07 Final line search alpha, max atom move = 1 6.21146e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.72 | 39.72 | 39.72 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.37 Output | 0.044225 | 0.044225 | 0.044225 | 0.0 | 0.10 Modify | 0.051584 | 0.051584 | 0.051584 | 0.0 | 0.12 Other | | 3.004 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7456621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7456621 -0.0065495335 -0.0065495335 0.0031394682 -0.0029808087 0.0016794337 0.01071978 -0.0065495335 0 7456700 -0.0065495433 -0.0065495433 1.1989915e-06 -2.1985068e-05 1.4658698e-05 1.0923344e-05 -0.0065495433 0 7456800 -0.0065495486 -0.0065495486 1.1029604e-06 7.0851526e-06 1.3693135e-06 -5.1455849e-06 -0.0065495486 0 7456900 -0.0065495537 -0.0065495537 1.0846379e-06 6.9492371e-06 1.2802721e-06 -4.9755957e-06 -0.0065495537 0 7457000 -0.0065495585 -0.0065495585 1.066163e-06 6.7584507e-06 1.2481256e-06 -4.8080874e-06 -0.0065495585 0 7457100 -0.0065495632 -0.0065495632 1.0475898e-06 6.5739367e-06 1.2170289e-06 -4.6481962e-06 -0.0065495632 0 7457200 -0.0065495676 -0.0065495676 1.028969e-06 6.3956177e-06 1.1867963e-06 -4.4955072e-06 -0.0065495676 0 7457300 -0.0065495719 -0.0065495719 1.0103459e-06 6.2232631e-06 1.157407e-06 -4.3496324e-06 -0.0065495719 0 7457400 -0.006549576 -0.006549576 9.9176129e-07 6.0566508e-06 1.1288407e-06 -4.2102076e-06 -0.006549576 0 7457500 -0.0065495799 -0.0065495799 9.7325149e-07 5.8955681e-06 1.1010769e-06 -4.0768906e-06 -0.0065495799 0 7457600 -0.0065495837 -0.0065495837 9.5484889e-07 5.7398107e-06 1.0740955e-06 -3.9493596e-06 -0.0065495837 0 7457700 -0.0065495873 -0.0065495873 9.3658224e-07 5.5891824e-06 1.0478766e-06 -3.8273123e-06 -0.0065495873 0 7457800 -0.0065495907 -0.0065495907 9.1847703e-07 5.4434952e-06 1.0224002e-06 -3.7104643e-06 -0.0065495907 0 7457900 -0.0065495941 -0.0065495941 9.0055568e-07 5.3025681e-06 9.9764687e-07 -3.598548e-06 -0.0065495941 0 7458000 -0.0065495973 -0.0065495973 8.8283788e-07 5.1662278e-06 9.7359733e-07 -3.4913115e-06 -0.0065495973 0 7458100 -0.0065496004 -0.0065496004 8.653408e-07 5.0343076e-06 9.5023258e-07 -3.3885178e-06 -0.0065496004 0 7458200 -0.0065496034 -0.0065496034 8.4807929e-07 4.9066473e-06 9.2753395e-07 -3.2899434e-06 -0.0065496034 0 7458300 -0.0065496063 -0.0065496063 8.3106615e-07 4.7830932e-06 9.0548306e-07 -3.1953778e-06 -0.0065496063 0 7458400 -0.0065496091 -0.0065496091 8.1431227e-07 4.6634975e-06 8.8406194e-07 -3.1046226e-06 -0.0065496091 0 7458500 -0.0065496118 -0.0065496118 7.978268e-07 4.5477181e-06 8.632529e-07 -3.0174906e-06 -0.0065496118 0 7458600 -0.0065496144 -0.0065496144 7.8161733e-07 4.4356187e-06 8.4303864e-07 -2.9338054e-06 -0.0065496144 0 7458700 -0.006549617 -0.006549617 7.6569003e-07 4.327068e-06 8.2340225e-07 -2.8534001e-06 -0.006549617 0 7458800 -0.0065496194 -0.0065496194 7.5004979e-07 4.2219399e-06 8.0432713e-07 -2.7761176e-06 -0.0065496194 0 7458900 -0.0065496218 -0.0065496218 7.3470033e-07 4.1201131e-06 7.8579712e-07 -2.7018092e-06 -0.0065496218 0 7459000 -0.0065496241 -0.0065496241 7.1964429e-07 4.021471e-06 7.6779639e-07 -2.6303346e-06 -0.0065496241 0 7459100 -0.0065496263 -0.0065496263 7.0488343e-07 3.9259016e-06 7.5030952e-07 -2.5615608e-06 -0.0065496263 0 7459200 -0.0065496285 -0.0065496285 6.9041859e-07 3.8332969e-06 7.3332145e-07 -2.4953626e-06 -0.0065496285 0 7459300 -0.0065496306 -0.0065496306 6.7624988e-07 3.7435532e-06 7.1681749e-07 -2.431621e-06 -0.0065496306 0 7459400 -0.0065496327 -0.0065496327 6.6237671e-07 3.6565706e-06 7.0078334e-07 -2.3702238e-06 -0.0065496327 0 7459500 -0.0065496347 -0.0065496347 6.4879791e-07 3.5722531e-06 6.8520507e-07 -2.3110644e-06 -0.0065496347 0 7459600 -0.0065496366 -0.0065496366 6.3551171e-07 3.4905083e-06 6.7006911e-07 -2.2540423e-06 -0.0065496366 0 7459700 -0.0065496385 -0.0065496385 6.225159e-07 3.4112473e-06 6.5536226e-07 -2.1990618e-06 -0.0065496385 0 7459800 -0.0065496404 -0.0065496404 6.0980781e-07 3.3343844e-06 6.4107166e-07 -2.1460326e-06 -0.0065496404 0 7459900 -0.0065496421 -0.0065496421 5.9738442e-07 3.2598372e-06 6.2718482e-07 -2.0948687e-06 -0.0065496421 0 7460000 -0.0065496439 -0.0065496439 5.8524236e-07 3.1875263e-06 6.1368961e-07 -2.0454889e-06 -0.0065496439 0 7460100 -0.0065496456 -0.0065496456 5.7337798e-07 3.1173755e-06 6.0057421e-07 -1.9978158e-06 -0.0065496456 0 7460200 -0.0065496473 -0.0065496473 5.6178736e-07 3.0493111e-06 5.8782715e-07 -1.9517761e-06 -0.0065496473 0 7460300 -0.0065496489 -0.0065496489 5.5046642e-07 2.9832622e-06 5.7543729e-07 -1.9073003e-06 -0.0065496489 0 7460400 -0.0065496505 -0.0065496505 5.3941081e-07 2.9191607e-06 5.6339382e-07 -1.8643221e-06 -0.0065496505 0 7460500 -0.0065496521 -0.0065496521 5.2861612e-07 2.8569409e-06 5.5168623e-07 -1.8227787e-06 -0.0065496521 0 7460600 -0.0065496536 -0.0065496536 5.1807774e-07 2.7965393e-06 5.4030432e-07 -1.7826104e-06 -0.0065496536 0 7460700 -0.0065496551 -0.0065496551 5.07791e-07 2.7378951e-06 5.2923819e-07 -1.7437603e-06 -0.0065496551 0 7460800 -0.0065496566 -0.0065496566 4.9775112e-07 2.6809494e-06 5.1847827e-07 -1.7061744e-06 -0.0065496566 0 7460900 -0.006549658 -0.006549658 4.8795329e-07 2.6256457e-06 5.080152e-07 -1.669801e-06 -0.006549658 0 7461000 -0.0065496594 -0.0065496594 4.7839264e-07 2.5719293e-06 4.9783999e-07 -1.6345914e-06 -0.0065496594 0 7461100 -0.0065496608 -0.0065496608 4.6906425e-07 2.5197476e-06 4.8794386e-07 -1.6004987e-06 -0.0065496608 0 7461200 -0.0065496621 -0.0065496621 4.5996323e-07 2.46905e-06 4.7831832e-07 -1.5674786e-06 -0.0065496621 0 7461300 -0.0065496634 -0.0065496634 4.5108465e-07 2.4197875e-06 4.6895513e-07 -1.5354887e-06 -0.0065496634 0 7461400 -0.0065496647 -0.0065496647 4.4242362e-07 2.3719131e-06 4.5984632e-07 -1.5044885e-06 -0.0065496647 0 7461500 -0.006549666 -0.006549666 4.3397526e-07 2.3253812e-06 4.5098413e-07 -1.4744395e-06 -0.006549666 0 7461600 -0.0065496673 -0.0065496673 4.2573471e-07 2.2801481e-06 4.4236109e-07 -1.445305e-06 -0.0065496673 0 7461700 -0.0065496685 -0.0065496685 4.1769716e-07 2.2361715e-06 4.339699e-07 -1.4170499e-06 -0.0065496685 0 7461800 -0.0065496697 -0.0065496697 4.0985785e-07 2.1934107e-06 4.2580355e-07 -1.3896407e-06 -0.0065496697 0 7461900 -0.0065496709 -0.0065496709 4.0221207e-07 2.1518263e-06 4.1785521e-07 -1.3630453e-06 -0.0065496709 0 7462000 -0.006549672 -0.006549672 3.9475515e-07 2.1113804e-06 4.1011825e-07 -1.3372332e-06 -0.006549672 0 7462100 -0.0065496732 -0.0065496732 3.8748252e-07 2.0720366e-06 4.0258631e-07 -1.3121753e-06 -0.0065496732 0 7462200 -0.0065496743 -0.0065496743 3.8038964e-07 2.0337593e-06 3.9525315e-07 -1.2878436e-06 -0.0065496743 0 7462300 -0.0065496754 -0.0065496754 3.7347205e-07 1.9965147e-06 3.8811277e-07 -1.2642113e-06 -0.0065496754 0 7462400 -0.0065496765 -0.0065496765 3.6672538e-07 1.9602698e-06 3.8115936e-07 -1.241253e-06 -0.0065496765 0 7462500 -0.0065496776 -0.0065496776 3.6014532e-07 1.924993e-06 3.7438728e-07 -1.2189443e-06 -0.0065496776 0 7462600 -0.0065496786 -0.0065496786 3.5372764e-07 1.8906535e-06 3.6779107e-07 -1.1972617e-06 -0.0065496786 0 7462700 -0.0065496797 -0.0065496797 3.4746819e-07 1.8572219e-06 3.6136546e-07 -1.1761828e-06 -0.0065496797 0 7462800 -0.0065496807 -0.0065496807 3.4136291e-07 1.8246696e-06 3.551053e-07 -1.1556862e-06 -0.0065496807 0 7462900 -0.0065496817 -0.0065496817 3.3540781e-07 1.7929691e-06 3.4900566e-07 -1.1357514e-06 -0.0065496817 0 7463000 -0.0065496827 -0.0065496827 3.2959899e-07 1.7620939e-06 3.4306173e-07 -1.1163586e-06 -0.0065496827 0 7463100 -0.0065496837 -0.0065496837 3.2393264e-07 1.7320181e-06 3.3726887e-07 -1.0974891e-06 -0.0065496837 0 7463200 -0.0065496846 -0.0065496846 3.1840501e-07 1.7027171e-06 3.3162256e-07 -1.0791246e-06 -0.0065496846 0 7463300 -0.0065496856 -0.0065496856 3.1301247e-07 1.6741669e-06 3.2611845e-07 -1.0612479e-06 -0.0065496856 0 7463377 -0.0065496863 -0.0065496863 3.0900228e-07 1.6529565e-06 3.2202785e-07 -1.0479776e-06 -0.0065496863 0 Loop time of 29.7505 on 1 procs for 6756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654953347381 -0.00654968631644 -0.00654968631644 Force two-norm initial, final = 3.06975e-05 3.05887e-06 Force max component initial, final = 2.83372e-05 7.34741e-07 Final line search alpha, max atom move = 0.5 3.67371e-07 Iterations, force evaluations = 6756 6757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7887 | 0.7887 | 0.7887 | 0.0 | 2.65 Output | 0.0022068 | 0.0022068 | 0.0022068 | 0.0 | 0.01 Modify | 0.039943 | 0.039943 | 0.039943 | 0.0 | 0.13 Other | | 2.276 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7463377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7463377 -0.006547621 -0.006547621 0.0029127645 -0.0019387924 0.0016678159 0.0090092699 -0.006547621 0 7463400 -0.0065476256 -0.0065476256 0.00010874901 -0.00084961339 5.2760221e-05 0.0011231002 -0.0065476256 0 7463500 -0.0065476304 -0.0065476304 1.1140756e-06 5.6478469e-06 2.0679299e-06 -4.3735499e-06 -0.0065476304 0 7463600 -0.006547635 -0.006547635 1.092554e-06 6.876981e-06 1.0245811e-06 -4.6239001e-06 -0.006547635 0 7463700 -0.0065476393 -0.0065476393 1.0718871e-06 6.697162e-06 9.9639339e-07 -4.4778942e-06 -0.0065476393 0 7463800 -0.0065476435 -0.0065476435 1.0513583e-06 6.5200115e-06 9.7223905e-07 -4.3381757e-06 -0.0065476435 0 7463900 -0.0065476475 -0.0065476475 1.0309994e-06 6.3487327e-06 9.4875524e-07 -4.2044898e-06 -0.0065476475 0 7464000 -0.0065476514 -0.0065476514 1.0108372e-06 6.1831165e-06 9.2591701e-07 -4.0765219e-06 -0.0065476514 0 7464100 -0.0065476551 -0.0065476551 9.9089533e-07 6.0229533e-06 9.0370902e-07 -3.9539764e-06 -0.0065476551 0 7464200 -0.0065476587 -0.0065476587 9.7119437e-07 5.8680421e-06 8.82116e-07 -3.836575e-06 -0.0065476587 0 7464300 -0.0065476622 -0.0065476622 9.5175225e-07 5.7181899e-06 8.6112278e-07 -3.7240559e-06 -0.0065476622 0 7464400 -0.0065476655 -0.0065476655 9.3258438e-07 5.5732112e-06 8.4071429e-07 -3.6161724e-06 -0.0065476655 0 7464500 -0.0065476688 -0.0065476688 9.1370391e-07 5.4329284e-06 8.208756e-07 -3.5126923e-06 -0.0065476688 0 7464600 -0.0065476719 -0.0065476719 8.9512199e-07 5.2971705e-06 8.0159193e-07 -3.4133964e-06 -0.0065476719 0 7464700 -0.0065476749 -0.0065476749 8.7684787e-07 5.1657735e-06 7.8284873e-07 -3.3180786e-06 -0.0065476749 0 7464800 -0.0065476779 -0.0065476779 8.5888914e-07 5.0385798e-06 7.6463161e-07 -3.226544e-06 -0.0065476779 0 7464900 -0.0065476807 -0.0065476807 8.4125186e-07 4.9154381e-06 7.4692642e-07 -3.138609e-06 -0.0065476807 0 7465000 -0.0065476834 -0.0065476834 8.2394071e-07 4.796203e-06 7.2971925e-07 -3.0541001e-06 -0.0065476834 0 7465100 -0.0065476861 -0.0065476861 8.0695913e-07 4.6807346e-06 7.1299645e-07 -2.9728537e-06 -0.0065476861 0 7465200 -0.0065476887 -0.0065476887 7.9030943e-07 4.5688987e-06 6.9674458e-07 -2.8947149e-06 -0.0065476887 0 7465300 -0.0065476912 -0.0065476912 7.7399294e-07 4.4605661e-06 6.8095051e-07 -2.8195378e-06 -0.0065476912 0 7465400 -0.0065476937 -0.0065476937 7.5801004e-07 4.3556128e-06 6.6560135e-07 -2.747184e-06 -0.0065476937 0 7465500 -0.0065476961 -0.0065476961 7.4236032e-07 4.2539194e-06 6.5068452e-07 -2.6775229e-06 -0.0065476961 0 7465600 -0.0065476984 -0.0065476984 7.2704267e-07 4.1553711e-06 6.3618767e-07 -2.6104308e-06 -0.0065476984 0 7465700 -0.0065477006 -0.0065477006 7.1205529e-07 4.0598577e-06 6.2209878e-07 -2.5457906e-06 -0.0065477006 0 7465800 -0.0065477028 -0.0065477028 6.9739582e-07 3.967273e-06 6.0840607e-07 -2.4834916e-06 -0.0065477028 0 7465900 -0.006547705 -0.006547705 6.8306141e-07 3.8775149e-06 5.9509806e-07 -2.4234287e-06 -0.006547705 0 7466000 -0.006547707 -0.006547707 6.6904876e-07 3.7904851e-06 5.8216356e-07 -2.3655024e-06 -0.006547707 0 7466100 -0.0065477091 -0.0065477091 6.5535414e-07 3.7060891e-06 5.6959164e-07 -2.3096183e-06 -0.0065477091 0 7466200 -0.0065477111 -0.0065477111 6.4197351e-07 3.6242361e-06 5.5737167e-07 -2.2556872e-06 -0.0065477111 0 7466300 -0.006547713 -0.006547713 6.2890254e-07 3.5448384e-06 5.4549329e-07 -2.203624e-06 -0.006547713 0 7466400 -0.0065477149 -0.0065477149 6.1613663e-07 3.4678118e-06 5.339464e-07 -2.1533483e-06 -0.0065477149 0 7466500 -0.0065477168 -0.0065477168 6.0367095e-07 3.3930753e-06 5.2272117e-07 -2.1047836e-06 -0.0065477168 0 7466600 -0.0065477186 -0.0065477186 5.9150051e-07 3.3205506e-06 5.1180807e-07 -2.0578572e-06 -0.0065477186 0 7466700 -0.0065477204 -0.0065477204 5.7962015e-07 3.2501628e-06 5.011978e-07 -2.0125001e-06 -0.0065477204 0 7466800 -0.0065477221 -0.0065477221 5.6802459e-07 3.1818392e-06 4.908813e-07 -1.9686468e-06 -0.0065477221 0 7466900 -0.0065477238 -0.0065477238 5.5670846e-07 3.1155104e-06 4.8084982e-07 -1.9262348e-06 -0.0065477238 0 7467000 -0.0065477255 -0.0065477255 5.4566632e-07 3.0511089e-06 4.7109482e-07 -1.8852048e-06 -0.0065477255 0 7467100 -0.0065477271 -0.0065477271 5.3489265e-07 2.9885703e-06 4.6160801e-07 -1.8455004e-06 -0.0065477271 0 7467200 -0.0065477287 -0.0065477287 5.2438192e-07 2.9278322e-06 4.5238134e-07 -1.8070678e-06 -0.0065477287 0 7467300 -0.0065477303 -0.0065477303 5.1412855e-07 2.8688345e-06 4.43407e-07 -1.7698558e-06 -0.0065477303 0 7467400 -0.0065477318 -0.0065477318 5.04127e-07 2.8115194e-06 4.3467739e-07 -1.7338158e-06 -0.0065477318 0 7467500 -0.0065477334 -0.0065477334 4.9437169e-07 2.7558311e-06 4.2618516e-07 -1.6989012e-06 -0.0065477334 0 7467600 -0.0065477348 -0.0065477348 4.8485711e-07 2.7017158e-06 4.1792315e-07 -1.6650677e-06 -0.0065477348 0 7467700 -0.0065477363 -0.0065477363 4.7557776e-07 2.6491219e-06 4.0988446e-07 -1.6322731e-06 -0.0065477363 0 7467800 -0.0065477377 -0.0065477377 4.6652816e-07 2.5979993e-06 4.0206232e-07 -1.6004772e-06 -0.0065477377 0 7467900 -0.0065477392 -0.0065477392 4.5770292e-07 2.5483e-06 3.9445023e-07 -1.5696415e-06 -0.0065477392 0 7468000 -0.0065477405 -0.0065477405 4.4909669e-07 2.4999775e-06 3.8704187e-07 -1.5397293e-06 -0.0065477405 0 7468100 -0.0065477419 -0.0065477419 4.4070421e-07 2.452987e-06 3.7983112e-07 -1.5107055e-06 -0.0065477419 0 7468200 -0.0065477433 -0.0065477433 4.3252023e-07 2.4072855e-06 3.7281198e-07 -1.4825368e-06 -0.0065477433 0 7468300 -0.0065477446 -0.0065477446 4.2453963e-07 2.3628312e-06 3.6597875e-07 -1.4551911e-06 -0.0065477446 0 7468400 -0.0065477459 -0.0065477459 4.1675735e-07 2.3195841e-06 3.593258e-07 -1.4286379e-06 -0.0065477459 0 7468500 -0.0065477472 -0.0065477472 4.0916841e-07 2.2775054e-06 3.5284774e-07 -1.4028479e-06 -0.0065477472 0 7468600 -0.0065477484 -0.0065477484 4.0176793e-07 2.2365577e-06 3.4653931e-07 -1.3777932e-06 -0.0065477484 0 7468700 -0.0065477497 -0.0065477497 3.9455112e-07 2.1967051e-06 3.4039541e-07 -1.3534471e-06 -0.0065477497 0 7468800 -0.0065477509 -0.0065477509 3.8751324e-07 2.1579126e-06 3.3441113e-07 -1.329784e-06 -0.0065477509 0 7468900 -0.0065477521 -0.0065477521 3.8064971e-07 2.1201468e-06 3.285817e-07 -1.3067794e-06 -0.0065477521 0 7469000 -0.0065477533 -0.0065477533 3.7395597e-07 2.0833752e-06 3.2290248e-07 -1.2844098e-06 -0.0065477533 0 7469100 -0.0065477545 -0.0065477545 3.6742763e-07 2.0475667e-06 3.1736899e-07 -1.2626528e-06 -0.0065477545 0 7469200 -0.0065477556 -0.0065477556 3.6106031e-07 2.0126909e-06 3.1197689e-07 -1.2414868e-06 -0.0065477556 0 7469300 -0.0065477568 -0.0065477568 3.5484982e-07 1.9787187e-06 3.0672198e-07 -1.2208913e-06 -0.0065477568 0 7469400 -0.0065477579 -0.0065477579 3.4879198e-07 1.9456221e-06 3.0160018e-07 -1.2008463e-06 -0.0065477579 0 7469500 -0.006547759 -0.006547759 3.4288275e-07 1.9133739e-06 2.9660753e-07 -1.1813331e-06 -0.006547759 0 7469600 -0.0065477601 -0.0065477601 3.3711818e-07 1.8819477e-06 2.9174021e-07 -1.1623334e-06 -0.0065477601 0 7469700 -0.0065477612 -0.0065477612 3.3149441e-07 1.8513184e-06 2.8699454e-07 -1.1438297e-06 -0.0065477612 0 7469800 -0.0065477622 -0.0065477622 3.2600768e-07 1.8214614e-06 2.8236691e-07 -1.1258053e-06 -0.0065477622 0 7469900 -0.0065477633 -0.0065477633 3.2065428e-07 1.792353e-06 2.7785386e-07 -1.1082441e-06 -0.0065477633 0 7470000 -0.0065477643 -0.0065477643 3.1543066e-07 1.7639706e-06 2.7345201e-07 -1.0911306e-06 -0.0065477643 0 7470100 -0.0065477653 -0.0065477653 3.103333e-07 1.7362919e-06 2.6915811e-07 -1.0744501e-06 -0.0065477653 0 7470200 -0.0065477664 -0.0065477664 3.0535881e-07 1.7092957e-06 2.64969e-07 -1.0581883e-06 -0.0065477664 0 7470300 -0.0065477674 -0.0065477674 3.0050386e-07 1.6829615e-06 2.6088161e-07 -1.0423315e-06 -0.0065477674 0 7470400 -0.0065477683 -0.0065477683 2.9576521e-07 1.6572692e-06 2.56893e-07 -1.0268666e-06 -0.0065477683 0 7470500 -0.0065477693 -0.0065477693 2.9113972e-07 1.6321997e-06 2.5300029e-07 -1.0117808e-06 -0.0065477693 0 7470600 -0.0065477703 -0.0065477703 2.8662433e-07 1.6077344e-06 2.492007e-07 -9.9706209e-07 -0.0065477703 0 7470700 -0.0065477712 -0.0065477712 2.8221604e-07 1.5838553e-06 2.4549154e-07 -9.8269868e-07 -0.0065477712 0 7470800 -0.0065477722 -0.0065477722 2.7791196e-07 1.560545e-06 2.4187021e-07 -9.6867933e-07 -0.0065477722 0 7470900 -0.0065477731 -0.0065477731 2.7370923e-07 1.5377868e-06 2.3833417e-07 -9.5499323e-07 -0.0065477731 0 7471000 -0.006547774 -0.006547774 2.6960512e-07 1.5155643e-06 2.3488098e-07 -9.4162993e-07 -0.006547774 0 7471100 -0.0065477749 -0.0065477749 2.6559696e-07 1.493862e-06 2.3150827e-07 -9.2857939e-07 -0.0065477749 0 7471200 -0.0065477759 -0.0065477759 2.6168213e-07 1.4726646e-06 2.2821374e-07 -9.1583195e-07 -0.0065477759 0 7471300 -0.0065477767 -0.0065477767 2.5785811e-07 1.4519574e-06 2.2499519e-07 -9.0337827e-07 -0.0065477767 0 7471400 -0.0065477776 -0.0065477776 2.5412243e-07 1.4317263e-06 2.2185043e-07 -8.912094e-07 -0.0065477776 0 7471500 -0.0065477785 -0.0065477785 2.5047269e-07 1.4119574e-06 2.187774e-07 -8.793167e-07 -0.0065477785 0 7471600 -0.0065477794 -0.0065477794 2.4690657e-07 1.3926375e-06 2.1577406e-07 -8.6769183e-07 -0.0065477794 0 7471700 -0.0065477802 -0.0065477802 2.434218e-07 1.3737537e-06 2.1283846e-07 -8.5632676e-07 -0.0065477802 0 7471800 -0.0065477811 -0.0065477811 2.4001619e-07 1.3552936e-06 2.099687e-07 -8.4521374e-07 -0.0065477811 0 7471900 -0.0065477819 -0.0065477819 2.3668761e-07 1.3372452e-06 2.0716294e-07 -8.3434529e-07 -0.0065477819 0 7472000 -0.0065477827 -0.0065477827 2.3343394e-07 1.3195967e-06 2.0441938e-07 -8.2371423e-07 -0.0065477827 0 7472100 -0.0065477835 -0.0065477835 2.3025322e-07 1.3023369e-06 2.0173634e-07 -8.1331358e-07 -0.0065477835 0 7472200 -0.0065477844 -0.0065477844 2.2714344e-07 1.2854549e-06 1.9911209e-07 -8.0313667e-07 -0.0065477844 0 7472300 -0.0065477852 -0.0065477852 2.2410272e-07 1.2689401e-06 1.9654504e-07 -7.9317697e-07 -0.0065477852 0 7472400 -0.006547786 -0.006547786 2.2112919e-07 1.2527822e-06 1.9403362e-07 -7.8342829e-07 -0.006547786 0 7472500 -0.0065477867 -0.0065477867 2.1822106e-07 1.2369715e-06 1.9157628e-07 -7.7388457e-07 -0.0065477867 0 7472600 -0.0065477875 -0.0065477875 2.1537658e-07 1.2214982e-06 1.8917157e-07 -7.6453998e-07 -0.0065477875 0 7472700 -0.0065477883 -0.0065477883 2.1259406e-07 1.206353e-06 1.8681804e-07 -7.5538889e-07 -0.0065477883 0 7472800 -0.0065477891 -0.0065477891 2.0987183e-07 1.191527e-06 1.8451432e-07 -7.4642587e-07 -0.0065477891 0 7472900 -0.0065477898 -0.0065477898 2.0720831e-07 1.1770115e-06 1.8225905e-07 -7.3764566e-07 -0.0065477898 0 7473000 -0.0065477906 -0.0065477906 2.0460192e-07 1.162798e-06 1.8005092e-07 -7.290432e-07 -0.0065477906 0 7473100 -0.0065477913 -0.0065477913 2.0205116e-07 1.1488784e-06 1.7788868e-07 -7.2061355e-07 -0.0065477913 0 7473200 -0.006547792 -0.006547792 1.9955455e-07 1.1352446e-06 1.7577109e-07 -7.1235201e-07 -0.006547792 0 7473300 -0.0065477928 -0.0065477928 1.9711068e-07 1.121889e-06 1.7369696e-07 -7.0425396e-07 -0.0065477928 0 7473377 -0.0065477933 -0.0065477933 1.9526397e-07 1.1117902e-06 1.7212879e-07 -6.9812707e-07 -0.0065477933 0 Loop time of 43.9009 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654762095021 -0.00654779331264 -0.00654779331984 Force two-norm initial, final = 2.57418e-05 2.68294e-06 Force max component initial, final = 2.38208e-05 6.37984e-07 Final line search alpha, max atom move = 1 6.37984e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.002 | 40.002 | 40.002 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92419 | 0.92419 | 0.92419 | 0.0 | 2.11 Output | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.01 Modify | 0.047529 | 0.047529 | 0.047529 | 0.0 | 0.11 Other | | 2.924 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7473377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7473377 -0.0065463696 -0.0065463696 0.0020326059 -0.00091352806 0.0008599751 0.0061513706 -0.0065463696 0 7473400 -0.0065463718 -0.0065463718 7.6108874e-05 -0.00048571572 -4.8488457e-05 0.00076253079 -0.0065463718 0 7473500 -0.0065463742 -0.0065463742 8.5421673e-07 4.0596809e-06 1.0928867e-06 -2.5899174e-06 -0.0065463742 0 7473600 -0.0065463765 -0.0065463765 8.3541744e-07 4.6591053e-06 6.358395e-07 -2.7886925e-06 -0.0065463765 0 7473700 -0.0065463787 -0.0065463787 8.1747402e-07 4.5451136e-06 6.1948082e-07 -2.7121724e-06 -0.0065463787 0 7473800 -0.0065463809 -0.0065463809 7.9989493e-07 4.4331625e-06 6.0511237e-07 -2.6385901e-06 -0.0065463809 0 7473900 -0.006546383 -0.006546383 7.8268154e-07 4.3247692e-06 5.9115034e-07 -2.5678749e-06 -0.006546383 0 7474000 -0.006546385 -0.006546385 7.6583352e-07 4.2198116e-06 5.7757943e-07 -2.4998905e-06 -0.006546385 0 7474100 -0.006546387 -0.006546387 7.4934975e-07 4.1181682e-06 5.6438909e-07 -2.434508e-06 -0.006546387 0 7474200 -0.0065463889 -0.0065463889 7.3322835e-07 4.0197219e-06 5.5156897e-07 -2.3716058e-06 -0.0065463889 0 7474300 -0.0065463908 -0.0065463908 7.174668e-07 3.9243603e-06 5.3910889e-07 -2.3110688e-06 -0.0065463908 0 7474400 -0.0065463926 -0.0065463926 7.0206202e-07 3.831975e-06 5.2699889e-07 -2.2527879e-06 -0.0065463926 0 7474500 -0.0065463944 -0.0065463944 6.870104e-07 3.742462e-06 5.1522921e-07 -2.19666e-06 -0.0065463944 0 7474600 -0.0065463961 -0.0065463961 6.723079e-07 3.655721e-06 5.0379027e-07 -2.1425876e-06 -0.0065463961 0 7474700 -0.0065463978 -0.0065463978 6.5795008e-07 3.5716555e-06 4.9267272e-07 -2.090478e-06 -0.0065463978 0 7474800 -0.0065463995 -0.0065463995 6.4393216e-07 3.4901727e-06 4.8186742e-07 -2.0402436e-06 -0.0065463995 0 7474900 -0.0065464011 -0.0065464011 6.302491e-07 3.4111832e-06 4.7136543e-07 -1.9918014e-06 -0.0065464011 0 7475000 -0.0065464026 -0.0065464026 6.1689557e-07 3.3346011e-06 4.6115802e-07 -1.9450724e-06 -0.0065464026 0 7475100 -0.0065464042 -0.0065464042 6.0386605e-07 3.2603434e-06 4.5123667e-07 -1.8999819e-06 -0.0065464042 0 7475200 -0.0065464057 -0.0065464057 5.9115484e-07 3.1883304e-06 4.415931e-07 -1.856459e-06 -0.0065464057 0 7475300 -0.0065464071 -0.0065464071 5.7875614e-07 3.1184854e-06 4.3221921e-07 -1.8144362e-06 -0.0065464071 0 7475400 -0.0065464086 -0.0065464086 5.6666395e-07 3.0507344e-06 4.2310708e-07 -1.7738496e-06 -0.0065464086 0 7475500 -0.00654641 -0.00654641 5.5487227e-07 2.9850061e-06 4.1424906e-07 -1.7346383e-06 -0.00654641 0 7475600 -0.0065464113 -0.0065464113 5.4337498e-07 2.9212318e-06 4.0563766e-07 -1.6967445e-06 -0.0065464113 0 7475700 -0.0065464127 -0.0065464127 5.3216595e-07 2.8593456e-06 3.9726558e-07 -1.6601134e-06 -0.0065464127 0 7475800 -0.006546414 -0.006546414 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2.3313938e-06 3.2524325e-07 -1.3528945e-06 -0.0065464249 0 7476800 -0.006546426 -0.006546426 4.2614076e-07 2.2865412e-06 3.1907732e-07 -1.3271962e-06 -0.006546426 0 7476900 -0.0065464271 -0.0065464271 4.1791721e-07 2.2429475e-06 3.1307775e-07 -1.3022736e-06 -0.0065464271 0 7477000 -0.0065464282 -0.0065464282 4.0990469e-07 2.2005716e-06 3.0723955e-07 -1.2780971e-06 -0.0065464282 0 7477100 -0.0065464293 -0.0065464293 4.0209776e-07 2.159374e-06 3.0155788e-07 -1.2546386e-06 -0.0065464293 0 7477200 -0.0065464303 -0.0065464303 3.9449109e-07 2.1193164e-06 2.9602803e-07 -1.2318712e-06 -0.0065464303 0 7477300 -0.0065464314 -0.0065464314 3.8707946e-07 2.0803621e-06 2.9064545e-07 -1.2097692e-06 -0.0065464314 0 7477400 -0.0065464324 -0.0065464324 3.7985774e-07 2.0424755e-06 2.8540573e-07 -1.188308e-06 -0.0065464324 0 7477500 -0.0065464334 -0.0065464334 3.7282093e-07 2.0056223e-06 2.8030458e-07 -1.1674641e-06 -0.0065464334 0 7477600 -0.0065464344 -0.0065464344 3.659641e-07 1.9697694e-06 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-9.8846589e-07 -0.0065464428 0 7478600 -0.0065464436 -0.0065464436 3.0628982e-07 1.6597506e-06 2.322361e-07 -9.7311721e-07 -0.0065464436 0 7478700 -0.0065464445 -0.0065464445 3.0111877e-07 1.6330187e-06 2.2850772e-07 -9.5817012e-07 -0.0065464445 0 7478800 -0.0065464454 -0.0065464454 2.9607693e-07 1.606969e-06 2.2487286e-07 -9.4361107e-07 -0.0065464454 0 7478900 -0.0065464462 -0.0065464462 2.9116073e-07 1.5815805e-06 2.2132877e-07 -9.2942704e-07 -0.0065464462 0 7479000 -0.006546447 -0.006546447 2.8636668e-07 1.5568328e-06 2.1787276e-07 -9.1560551e-07 -0.006546447 0 7479100 -0.0065464479 -0.0065464479 2.8169141e-07 1.5327065e-06 2.1450225e-07 -9.0213449e-07 -0.0065464479 0 7479200 -0.0065464487 -0.0065464487 2.7713159e-07 1.5091825e-06 2.1121472e-07 -8.8900244e-07 -0.0065464487 0 7479300 -0.0065464495 -0.0065464495 2.7268404e-07 1.4862426e-06 2.0800776e-07 -8.7619824e-07 -0.0065464495 0 7479400 -0.0065464503 -0.0065464503 2.6834562e-07 1.4638691e-06 2.04879e-07 -8.6371122e-07 -0.0065464503 0 7479500 -0.0065464511 -0.0065464511 2.6411329e-07 1.4420449e-06 2.0182616e-07 -8.5153115e-07 -0.0065464511 0 7479600 -0.0065464519 -0.0065464519 2.5998414e-07 1.4207535e-06 1.9884704e-07 -8.3964813e-07 -0.0065464519 0 7479700 -0.0065464527 -0.0065464527 2.5595525e-07 1.3999789e-06 1.9593949e-07 -8.2805268e-07 -0.0065464527 0 7479800 -0.0065464534 -0.0065464534 2.5202384e-07 1.3797058e-06 1.9310144e-07 -8.1673567e-07 -0.0065464534 0 7479900 -0.0065464542 -0.0065464542 2.4818722e-07 1.3599191e-06 1.9033088e-07 -8.0568828e-07 -0.0065464542 0 7480000 -0.006546455 -0.006546455 2.4444273e-07 1.3406044e-06 1.8762587e-07 -7.9490206e-07 -0.006546455 0 7480100 -0.0065464557 -0.0065464557 2.4078783e-07 1.3217478e-06 1.8498451e-07 -7.8436886e-07 -0.0065464557 0 7480200 -0.0065464564 -0.0065464564 2.3722001e-07 1.3033358e-06 1.82405e-07 -7.740808e-07 -0.0065464564 0 7480300 -0.0065464572 -0.0065464572 2.3373686e-07 1.2853554e-06 1.7988554e-07 -7.6403036e-07 -0.0065464572 0 7480400 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2.0307722e-07 1.1267019e-06 1.5764251e-07 -6.7511272e-07 -0.0065464642 0 7481400 -0.0065464648 -0.0065464648 2.0038431e-07 1.1127192e-06 1.5568155e-07 -6.6724787e-07 -0.0065464648 0 7481500 -0.0065464655 -0.0065464655 1.9775194e-07 1.099041e-06 1.5376327e-07 -6.5954844e-07 -0.0065464655 0 7481600 -0.0065464661 -0.0065464661 1.9517846e-07 1.0856586e-06 1.5188648e-07 -6.5200967e-07 -0.0065464661 0 7481700 -0.0065464668 -0.0065464668 1.9266226e-07 1.0725637e-06 1.5005003e-07 -6.4462699e-07 -0.0065464668 0 7481800 -0.0065464674 -0.0065464674 1.9020178e-07 1.0597485e-06 1.4825282e-07 -6.3739599e-07 -0.0065464674 0 7481900 -0.0065464681 -0.0065464681 1.8779552e-07 1.0472051e-06 1.464938e-07 -6.3031237e-07 -0.0065464681 0 7482000 -0.0065464687 -0.0065464687 1.8544201e-07 1.0349262e-06 1.4477191e-07 -6.2337203e-07 -0.0065464687 0 7482100 -0.0065464693 -0.0065464693 1.8313982e-07 1.0229043e-06 1.4308615e-07 -6.1657098e-07 -0.0065464693 0 7482200 -0.0065464699 -0.0065464699 1.8088757e-07 1.0111325e-06 1.4143555e-07 -6.0990535e-07 -0.0065464699 0 7482300 -0.0065464706 -0.0065464706 1.7868391e-07 9.99604e-07 1.3981916e-07 -6.0337141e-07 -0.0065464706 0 7482400 -0.0065464712 -0.0065464712 1.7652756e-07 9.8831217e-07 1.3823605e-07 -5.9696555e-07 -0.0065464712 0 7482500 -0.0065464718 -0.0065464718 1.7441723e-07 9.7725065e-07 1.3668536e-07 -5.9068432e-07 -0.0065464718 0 7482600 -0.0065464724 -0.0065464724 1.723517e-07 9.664132e-07 1.3516619e-07 -5.845243e-07 -0.0065464724 0 7482700 -0.006546473 -0.006546473 1.7032977e-07 9.5579383e-07 1.3367774e-07 -5.7848227e-07 -0.006546473 0 7482800 -0.0065464736 -0.0065464736 1.6835029e-07 9.4538674e-07 1.3221917e-07 -5.7255503e-07 -0.0065464736 0 7482900 -0.0065464742 -0.0065464742 1.6641214e-07 9.3518628e-07 1.307897e-07 -5.6673955e-07 -0.0065464742 0 7483000 -0.0065464747 -0.0065464747 1.6451423e-07 9.2518698e-07 1.2938859e-07 -5.6103287e-07 -0.0065464747 0 7483100 -0.0065464753 -0.0065464753 1.626555e-07 9.1538356e-07 1.2801507e-07 -5.5543214e-07 -0.0065464753 0 7483200 -0.0065464759 -0.0065464759 1.608349e-07 9.0577082e-07 1.2666842e-07 -5.4993455e-07 -0.0065464759 0 7483300 -0.0065464765 -0.0065464765 1.5905145e-07 8.9634385e-07 1.2534795e-07 -5.4453745e-07 -0.0065464765 0 7483377 -0.0065464769 -0.0065464769 1.5770291e-07 8.892086e-07 1.2434863e-07 -5.4044851e-07 -0.0065464769 0 Loop time of 44.0011 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654636962099 -0.00654647690362 -0.00654647690927 Force two-norm initial, final = 1.73322e-05 2.37732e-06 Force max component initial, final = 1.62679e-05 5.27962e-07 Final line search alpha, max atom move = 1 5.27962e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.158 | 1.158 | 1.158 | 0.0 | 2.63 Output | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.01 Modify | 0.047501 | 0.047501 | 0.047501 | 0.0 | 0.11 Other | | 3.128 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7483377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7483377 -0.0065461482 -0.0065461482 0.0004579503 -0.0009436442 0.00031164138 0.0020058537 -0.0065461482 0 7483400 -0.0065461487 -0.0065461487 1.7590119e-05 -0.00026901187 4.7499239e-05 0.00027428299 -0.0065461487 0 7483500 -0.0065461496 -0.0065461496 4.8980217e-07 2.0217072e-06 7.1277773e-07 -1.2650784e-06 -0.0065461496 0 7483600 -0.0065461506 -0.0065461506 4.7905943e-07 2.4478507e-06 3.215342e-07 -1.3322066e-06 -0.0065461506 0 7483700 -0.0065461515 -0.0065461515 4.6858064e-07 2.3946067e-06 3.1336116e-07 -1.302226e-06 -0.0065461515 0 7483800 -0.0065461523 -0.0065461523 4.5837686e-07 2.3418032e-06 3.0659536e-07 -1.2732679e-06 -0.0065461523 0 7483900 -0.0065461532 -0.0065461532 4.4844253e-07 2.2905982e-06 3.0002608e-07 -1.2452967e-06 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-3.6008706e-07 -0.0065462027 0 7493200 -0.0065462031 -0.0065462031 1.0847917e-07 6.0396876e-07 7.8691948e-08 -3.5722319e-07 -0.0065462031 0 7493300 -0.0065462034 -0.0065462034 1.0748193e-07 5.9883478e-07 7.8016686e-08 -3.5440568e-07 -0.0065462034 0 7493377 -0.0065462037 -0.0065462037 1.0672699e-07 5.9494309e-07 7.7504975e-08 -3.5226709e-07 -0.0065462037 0 Loop time of 44.0113 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654614823071 -0.00654620372107 -0.00654620372473 Force two-norm initial, final = 6.6879e-06 1.91398e-06 Force max component initial, final = 5.30546e-06 3.88088e-07 Final line search alpha, max atom move = 1 3.88088e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.599 | 39.599 | 39.599 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0275 | 1.0275 | 1.0275 | 0.0 | 2.33 Output | 0.0033455 | 0.0033455 | 0.0033455 | 0.0 | 0.01 Modify | 0.088247 | 0.088247 | 0.088247 | 0.0 | 0.20 Other | | 3.293 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7493377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7493377 -0.0065462705 -0.0065462705 -9.1358232e-05 1.1813374e-05 -3.8694404e-05 -0.00024719367 -0.0065462705 0 7493400 -0.0065462706 -0.0065462706 -3.3016544e-06 1.6291447e-05 3.6055196e-06 -2.980193e-05 -0.0065462706 0 7493500 -0.0065462709 -0.0065462709 8.2671435e-08 5.0915776e-07 5.249668e-08 -3.1364013e-07 -0.0065462709 0 7493600 -0.0065462713 -0.0065462713 8.2346922e-08 4.8576338e-07 6.2607167e-08 -3.0132978e-07 -0.0065462713 0 7493700 -0.0065462716 -0.0065462716 8.2004567e-08 4.8345488e-07 6.2366395e-08 -2.9980757e-07 -0.0065462716 0 7493800 -0.006546272 -0.006546272 8.1661816e-08 4.8119731e-07 6.2084133e-08 -2.9829599e-07 -0.006546272 0 7493900 -0.0065462723 -0.0065462723 8.1318795e-08 4.7894578e-07 6.1802354e-08 -2.9679175e-07 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-1.9977534e-07 -0.0065462956 0 7502300 -0.0065462958 -0.0065462958 5.6923227e-08 3.2701463e-07 4.2662438e-08 -1.9890738e-07 -0.0065462958 0 7502400 -0.0065462961 -0.0065462961 5.6701493e-08 3.2565834e-07 4.2491383e-08 -1.9804525e-07 -0.0065462961 0 7502500 -0.0065462963 -0.0065462963 5.648124e-08 3.2431113e-07 4.2321481e-08 -1.9718889e-07 -0.0065462963 0 7502600 -0.0065462965 -0.0065462965 5.626246e-08 3.2297292e-07 4.2152718e-08 -1.9633826e-07 -0.0065462965 0 7502700 -0.0065462967 -0.0065462967 5.6045142e-08 3.2164365e-07 4.1985089e-08 -1.9549331e-07 -0.0065462967 0 7502800 -0.006546297 -0.006546297 5.5829264e-08 3.2032322e-07 4.1818569e-08 -1.94654e-07 -0.006546297 0 7502900 -0.0065462972 -0.0065462972 5.5614827e-08 3.1901159e-07 4.1653169e-08 -1.9382028e-07 -0.0065462972 0 7503000 -0.0065462974 -0.0065462974 5.5401819e-08 3.1770867e-07 4.1488874e-08 -1.9299209e-07 -0.0065462974 0 7503100 -0.0065462976 -0.0065462976 5.519022e-08 3.164144e-07 4.1325665e-08 -1.921694e-07 -0.0065462976 0 7503200 -0.0065462978 -0.0065462978 5.4980028e-08 3.151287e-07 4.1163541e-08 -1.9135215e-07 -0.0065462978 0 7503300 -0.0065462981 -0.0065462981 5.4771235e-08 3.1385151e-07 4.1002506e-08 -1.9054031e-07 -0.0065462981 0 7503377 -0.0065462982 -0.0065462982 5.4611409e-08 3.1287383e-07 4.0879232e-08 -1.8991884e-07 -0.0065462982 0 Loop time of 43.8098 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654627050395 -0.00654629823283 -0.006546298235 Force two-norm initial, final = 1.99473e-06 1.47344e-06 Force max component initial, final = 6.53854e-07 2.97519e-07 Final line search alpha, max atom move = 1 2.97519e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1539 | 1.1539 | 1.1539 | 0.0 | 2.63 Output | 0.0033863 | 0.0033863 | 0.0033863 | 0.0 | 0.01 Modify | 0.051627 | 0.051627 | 0.051627 | 0.0 | 0.12 Other | | 3.234 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7503377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7503377 -0.0065469529 -0.0065469529 -0.00093449725 0.00064740683 -0.00046347291 -0.0029874257 -0.0065469529 0 7503400 -0.0065469534 -0.0065469534 -3.5092388e-05 0.00027604917 -2.1956124e-06 -0.00037913072 -0.0065469534 0 7503500 -0.0065469538 -0.0065469538 -3.9005885e-07 -9.7729627e-07 -5.2864158e-07 3.357613e-07 -0.0065469538 0 7503600 -0.0065469542 -0.0065469542 -3.7739299e-07 -1.3769407e-06 -2.1630895e-07 4.6107066e-07 -0.0065469542 0 7503700 -0.0065469545 -0.0065469545 -3.6521772e-07 -1.3343665e-06 -2.084031e-07 4.4711644e-07 -0.0065469545 0 7503800 -0.0065469549 -0.0065469549 -3.5345774e-07 -1.2920643e-06 -2.0174841e-07 4.3343954e-07 -0.0065469549 0 7503900 -0.0065469552 -0.0065469552 -3.4209772e-07 -1.2510546e-06 -1.9530997e-07 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-1.8954698e-08 -0.0065469687 0 7512100 -0.0065469688 -0.0065469688 -1.8277601e-08 -2.8162608e-08 -6.3555833e-09 -2.0314611e-08 -0.0065469688 0 7512200 -0.0065469689 -0.0065469689 -1.7347651e-08 -2.4605246e-08 -5.80266e-09 -2.1635048e-08 -0.0065469689 0 7512300 -0.006546969 -0.006546969 -1.6442438e-08 -2.114561e-08 -5.2645942e-09 -2.2917109e-08 -0.006546969 0 7512400 -0.0065469691 -0.0065469691 -1.5561248e-08 -1.7780902e-08 -4.740966e-09 -2.4161877e-08 -0.0065469691 0 7512500 -0.0065469693 -0.0065469693 -1.4703386e-08 -1.4508417e-08 -4.2313591e-09 -2.5370381e-08 -0.0065469693 0 7512600 -0.0065469694 -0.0065469694 -1.3868204e-08 -1.1325567e-08 -3.7353998e-09 -2.6543646e-08 -0.0065469694 0 7512700 -0.0065469695 -0.0065469695 -1.3055041e-08 -8.2297985e-09 -3.2526856e-09 -2.7682638e-08 -0.0065469695 0 7512800 -0.0065469696 -0.0065469696 -1.2263279e-08 -5.2186544e-09 -2.7828434e-09 -2.8788339e-08 -0.0065469696 0 7512900 -0.0065469697 -0.0065469697 -1.1492311e-08 -2.2897529e-09 -2.3255228e-09 -2.9861659e-08 -0.0065469697 0 7513000 -0.0065469698 -0.0065469698 -1.0741558e-08 5.5920801e-10 -1.8803686e-09 -3.0903514e-08 -0.0065469698 0 7513100 -0.0065469699 -0.0065469699 -1.0010433e-08 3.3305015e-09 -1.4470385e-09 -3.1914762e-08 -0.0065469699 0 7513200 -0.00654697 -0.00654697 -9.298399e-09 6.0262642e-09 -1.0252092e-09 -3.2896252e-08 -0.00654697 0 7513300 -0.0065469701 -0.0065469701 -8.6049104e-09 8.6486554e-09 -6.1455536e-10 -3.3848831e-08 -0.0065469701 0 7513377 -0.0065469702 -0.0065469702 -8.0832498e-09 1.0619141e-08 -3.057831e-10 -3.4563108e-08 -0.0065469702 0 Loop time of 43.7349 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654695294886 -0.00654697020586 -0.00654697020692 Force two-norm initial, final = 8.41365e-06 1.03205e-06 Force max component initial, final = 7.90207e-06 2.09442e-07 Final line search alpha, max atom move = 1 2.09442e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0395 | 1.0395 | 1.0395 | 0.0 | 2.38 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.010775 | 0.010775 | 0.010775 | 0.0 | 0.02 Other | | 3.097 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7513377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7513377 -0.0065481702 -0.0065481702 -0.0017152188 0.0012456974 -0.00084408888 -0.0055472651 -0.0065481702 0 7513400 -0.0065481718 -0.0065481718 -6.4582626e-05 0.00051991165 -5.2260572e-06 -0.00070843347 -0.0065481718 0 7513500 -0.0065481728 -0.0065481728 -8.8468458e-07 -2.1764642e-06 -1.1294319e-06 6.5184239e-07 -0.0065481728 0 7513600 -0.0065481738 -0.0065481738 -8.5803566e-07 -2.9397485e-06 -5.3542641e-07 9.0106791e-07 -0.0065481738 0 7513700 -0.0065481747 -0.0065481747 -8.3240018e-07 -2.8630421e-06 -5.1865183e-07 8.8449335e-07 -0.0065481747 0 7513800 -0.0065481755 -0.0065481755 -8.0766891e-07 -2.7865784e-06 -5.0429526e-07 8.6786695e-07 -0.0065481755 0 7513900 -0.0065481764 -0.0065481764 -7.8380565e-07 -2.7123099e-06 -4.9039416e-07 8.5128712e-07 -0.0065481764 0 7514000 -0.0065481771 -0.0065481771 -7.607747e-07 -2.6401761e-06 -4.76927e-07 8.3477898e-07 -0.0065481771 0 7514100 -0.0065481779 -0.0065481779 -7.3854211e-07 -2.5701131e-06 -4.638785e-07 8.183653e-07 -0.0065481779 0 7514200 -0.0065481786 -0.0065481786 -7.1707548e-07 -2.502059e-06 -4.5123402e-07 8.0206656e-07 -0.0065481786 0 7514300 -0.0065481792 -0.0065481792 -6.9634398e-07 -2.4359536e-06 -4.3897949e-07 7.8590112e-07 -0.0065481792 0 7514400 -0.0065481799 -0.0065481799 -6.7631818e-07 -2.3717386e-06 -4.2710139e-07 7.6988544e-07 -0.0065481799 0 7514500 -0.0065481805 -0.0065481805 -6.5697005e-07 -2.3093575e-06 -4.1558677e-07 7.5403411e-07 -0.0065481805 0 7514600 -0.0065481811 -0.0065481811 -6.3827284e-07 -2.2487555e-06 -4.0442316e-07 7.3836015e-07 -0.0065481811 0 7514700 -0.0065481816 -0.0065481816 -6.2020101e-07 -2.1898795e-06 -3.9359855e-07 7.2287498e-07 -0.0065481816 0 7514800 -0.0065481822 -0.0065481822 -6.027302e-07 -2.1326778e-06 -3.8310142e-07 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2.030124e-07 -0.0065481942 0 7520300 -0.0065481943 -0.0065481943 -1.5047588e-07 -5.5071357e-07 -9.9048694e-08 1.9833463e-07 -0.0065481943 0 7520400 -0.0065481944 -0.0065481944 -1.4713174e-07 -5.3831156e-07 -9.6851324e-08 1.9376765e-07 -0.0065481944 0 7520500 -0.0065481945 -0.0065481945 -1.4387368e-07 -5.2622083e-07 -9.4709001e-08 1.893088e-07 -0.0065481945 0 7520600 -0.0065481946 -0.0065481946 -1.4069915e-07 -5.144327e-07 -9.2620192e-08 1.8495545e-07 -0.0065481946 0 7520700 -0.0065481946 -0.0065481946 -1.3760569e-07 -5.0293872e-07 -9.0583378e-08 1.8070503e-07 -0.0065481946 0 7520800 -0.0065481947 -0.0065481947 -1.3459093e-07 -4.9173068e-07 -8.8597086e-08 1.7655499e-07 -0.0065481947 0 7520900 -0.0065481948 -0.0065481948 -1.3165256e-07 -4.8080067e-07 -8.6659903e-08 1.725029e-07 -0.0065481948 0 7521000 -0.0065481949 -0.0065481949 -1.2878835e-07 -4.7014094e-07 -8.4770434e-08 1.6854634e-07 -0.0065481949 0 7521100 -0.006548195 -0.006548195 -1.2599615e-07 -4.5974403e-07 -8.2927366e-08 1.6468295e-07 -0.006548195 0 7521200 -0.0065481951 -0.0065481951 -1.2327387e-07 -4.4960267e-07 -8.1129386e-08 1.6091045e-07 -0.0065481951 0 7521300 -0.0065481951 -0.0065481951 -1.206195e-07 -4.397098e-07 -7.9375257e-08 1.5722655e-07 -0.0065481951 0 7521400 -0.0065481952 -0.0065481952 -1.1803109e-07 -4.3005859e-07 -7.7663737e-08 1.5362907e-07 -0.0065481952 0 7521500 -0.0065481953 -0.0065481953 -1.1550673e-07 -4.2064239e-07 -7.5993676e-08 1.5011587e-07 -0.0065481953 0 7521600 -0.0065481954 -0.0065481954 -1.1304462e-07 -4.1145478e-07 -7.4363905e-08 1.4668484e-07 -0.0065481954 0 7521700 -0.0065481954 -0.0065481954 -1.1064295e-07 -4.0248949e-07 -7.2773319e-08 1.4333396e-07 -0.0065481954 0 7521800 -0.0065481955 -0.0065481955 -1.0830003e-07 -3.9374043e-07 -7.1220857e-08 1.4006119e-07 -0.0065481955 0 7521900 -0.0065481956 -0.0065481956 -1.060142e-07 -3.8520175e-07 -6.9705452e-08 1.3686461e-07 -0.0065481956 0 7522000 -0.0065481957 -0.0065481957 -1.0378383e-07 -3.7686769e-07 -6.8226098e-08 1.3374229e-07 -0.0065481957 0 7522100 -0.0065481957 -0.0065481957 -1.0160738e-07 -3.6873272e-07 -6.6781813e-08 1.3069239e-07 -0.0065481957 0 7522200 -0.0065481958 -0.0065481958 -9.9483322e-08 -3.6079143e-07 -6.5371646e-08 1.2771311e-07 -0.0065481958 0 7522300 -0.0065481959 -0.0065481959 -9.741022e-08 -3.5303862e-07 -6.3994681e-08 1.2480264e-07 -0.0065481959 0 7522400 -0.0065481959 -0.0065481959 -9.5386632e-08 -3.4546919e-07 -6.265e-08 1.2195929e-07 -0.0065481959 0 7522500 -0.006548196 -0.006548196 -9.3411191e-08 -3.380782e-07 -6.1336745e-08 1.1918138e-07 -0.006548196 0 7522600 -0.0065481961 -0.0065481961 -9.1482578e-08 -3.3086089e-07 -6.0054076e-08 1.1646723e-07 -0.0065481961 0 7522700 -0.0065481961 -0.0065481961 -8.9599474e-08 -3.2381257e-07 -5.880115e-08 1.138153e-07 -0.0065481961 0 7522800 -0.0065481962 -0.0065481962 -8.7760651e-08 -3.1692876e-07 -5.7577192e-08 1.11224e-07 -0.0065481962 0 7522900 -0.0065481962 -0.0065481962 -8.5964895e-08 -3.1020506e-07 -5.6381425e-08 1.086918e-07 -0.0065481962 0 7523000 -0.0065481963 -0.0065481963 -8.4211023e-08 -3.036372e-07 -5.5213096e-08 1.0621723e-07 -0.0065481963 0 7523100 -0.0065481964 -0.0065481964 -8.2497899e-08 -2.9722109e-07 -5.4071472e-08 1.0379886e-07 -0.0065481964 0 7523200 -0.0065481964 -0.0065481964 -8.0824417e-08 -2.9095266e-07 -5.2955859e-08 1.0143527e-07 -0.0065481964 0 7523300 -0.0065481965 -0.0065481965 -7.9189509e-08 -2.8482805e-07 -5.1865562e-08 9.9125086e-08 -0.0065481965 0 7523377 -0.0065481965 -0.0065481965 -7.795626e-08 -2.8020771e-07 -5.1042864e-08 9.7381789e-08 -0.0065481965 0 Loop time of 43.735 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654817019712 -0.00654819653177 -0.00654819653236 Force two-norm initial, final = 1.55431e-05 7.6423e-07 Force max component initial, final = 1.46722e-05 1.44398e-07 Final line search alpha, max atom move = 1 1.44398e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.555 | 39.555 | 39.555 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1081 | 1.1081 | 1.1081 | 0.0 | 2.53 Output | 0.0033765 | 0.0033765 | 0.0033765 | 0.0 | 0.01 Modify | 0.080088 | 0.080088 | 0.080088 | 0.0 | 0.18 Other | | 2.988 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7523377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7523377 -0.0065498946 -0.0065498946 -0.0024199169 0.0017985297 -0.0012037267 -0.0078545535 -0.0065498946 0 7523400 -0.0065498978 -0.0065498978 -9.1174338e-05 0.00074608954 -1.2042053e-05 -0.0010075705 -0.0065498978 0 7523500 -0.0065499 -0.0065499 -1.3617212e-06 -2.9435638e-06 -1.7813e-06 6.3970027e-07 -0.0065499 0 7523600 -0.006549902 -0.006549902 -1.3214499e-06 -4.0661651e-06 -9.1663779e-07 1.0184534e-06 -0.006549902 0 7523700 -0.006549904 -0.006549904 -1.2827192e-06 -3.968169e-06 -8.8997444e-07 1.0099857e-06 -0.006549904 0 7523800 -0.0065499058 -0.0065499058 -1.2453936e-06 -3.870004e-06 -8.6687097e-07 1.0006941e-06 -0.0065499058 0 7523900 -0.0065499076 -0.0065499076 -1.2094139e-06 -3.7745304e-06 -8.4448243e-07 9.9077105e-07 -0.0065499076 0 7524000 -0.0065499092 -0.0065499092 -1.1747223e-06 -3.6816788e-06 -8.227759e-07 9.8028766e-07 -0.0065499092 0 7524100 -0.0065499108 -0.0065499108 -1.1412641e-06 -3.5913745e-06 -8.017276e-07 9.6930988e-07 -0.0065499108 0 7524200 -0.0065499123 -0.0065499123 -1.1089869e-06 -3.5035446e-06 -7.8131472e-07 9.5789858e-07 -0.0065499123 0 7524300 -0.0065499138 -0.0065499138 -1.0778413e-06 -3.4181185e-06 -7.6151541e-07 9.4610998e-07 -0.0065499138 0 7524400 -0.0065499151 -0.0065499151 -1.04778e-06 -3.3350273e-06 -7.4230861e-07 9.3399599e-07 -0.0065499151 0 7524500 -0.0065499165 -0.0065499165 -1.0187581e-06 -3.2542046e-06 -7.2367416e-07 9.2160442e-07 -0.0065499165 0 7524600 -0.0065499177 -0.0065499177 -9.9073294e-07 -3.1755855e-06 -7.0559265e-07 9.0897933e-07 -0.0065499177 0 7524700 -0.0065499189 -0.0065499189 -9.6366375e-07 -3.0991071e-06 -6.8804545e-07 8.9616128e-07 -0.0065499189 0 7524800 -0.0065499201 -0.0065499201 -9.3751181e-07 -3.0247083e-06 -6.7101464e-07 8.8318754e-07 -0.0065499201 0 7524900 -0.0065499212 -0.0065499212 -9.1224015e-07 -2.9523298e-06 -6.5448297e-07 8.7009237e-07 -0.0065499212 0 7525000 -0.0065499222 -0.0065499222 -8.8781359e-07 -2.8819141e-06 -6.3843387e-07 8.5690718e-07 -0.0065499222 0 7525100 -0.0065499232 -0.0065499232 -8.6419855e-07 -2.813405e-06 -6.228514e-07 8.4366075e-07 -0.0065499232 0 7525200 -0.0065499242 -0.0065499242 -8.4136305e-07 -2.7467483e-06 -6.0772022e-07 8.3037941e-07 -0.0065499242 0 7525300 -0.0065499251 -0.0065499251 -8.1927651e-07 -2.6818913e-06 -5.9302552e-07 8.1708725e-07 -0.0065499251 0 7525400 -0.006549926 -0.006549926 -7.9790983e-07 -2.6187826e-06 -5.7875311e-07 8.038062e-07 -0.006549926 0 7525500 -0.0065499268 -0.0065499268 -7.7723517e-07 -2.5573725e-06 -5.6488926e-07 7.9055624e-07 -0.0065499268 0 7525600 -0.0065499276 -0.0065499276 -7.5722595e-07 -2.4976126e-06 -5.514208e-07 7.7735558e-07 -0.0065499276 0 7525700 -0.0065499284 -0.0065499284 -7.378568e-07 -2.4394561e-06 -5.3833499e-07 7.6422068e-07 -0.0065499284 0 7525800 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-0.0065499493 -0.0065499493 -1.6088599e-07 -5.6245711e-07 -1.2449742e-07 2.0429656e-07 -0.0065499493 0 7533100 -0.0065499494 -0.0065499494 -1.582247e-07 -5.5320063e-07 -1.2247327e-07 2.0099979e-07 -0.0065499494 0 7533200 -0.0065499495 -0.0065499495 -1.5562208e-07 -5.4414485e-07 -1.2049268e-07 1.9777129e-07 -0.0065499495 0 7533300 -0.0065499496 -0.0065499496 -1.5307655e-07 -5.3528464e-07 -1.1855454e-07 1.9460953e-07 -0.0065499496 0 7533377 -0.0065499497 -0.0065499497 -1.5115446e-07 -5.2859241e-07 -1.170904e-07 1.9221945e-07 -0.0065499497 0 Loop time of 43.7303 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654989457441 -0.00654994965119 -0.00654994965211 Force two-norm initial, final = 2.20563e-05 9.55577e-07 Force max component initial, final = 2.07722e-05 2.15073e-07 Final line search alpha, max atom move = 1 2.15073e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.43 | 39.43 | 39.43 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.37 Output | 0.044116 | 0.044116 | 0.044116 | 0.0 | 0.10 Modify | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.07 Other | | 3.189 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7533377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7533377 -0.0065519725 -0.0065519725 -0.0028567734 0.0026552083 -0.0014897164 -0.0097358121 -0.0065519725 0 7533400 -0.0065519777 -0.0065519777 -0.00010778923 0.0010017494 -5.2719467e-05 -0.0012723976 -0.0065519777 0 7533500 -0.0065519814 -0.0065519814 -1.7594754e-06 -3.0038003e-06 -2.6002469e-06 3.2562095e-07 -0.0065519814 0 7533600 -0.0065519848 -0.0065519848 -1.7080306e-06 -4.5923578e-06 -1.3685197e-06 8.3678556e-07 -0.0065519848 0 7533700 -0.006551988 -0.006551988 -1.658505e-06 -4.4884193e-06 -1.330776e-06 8.4368039e-07 -0.006551988 0 7533800 -0.0065519911 -0.0065519911 -1.6108111e-06 -4.3832165e-06 -1.2979944e-06 8.4877752e-07 -0.0065519911 0 7533900 -0.0065519941 -0.0065519941 -1.5648699e-06 -4.2807906e-06 -1.2661933e-06 8.5237414e-07 -0.0065519941 0 7534000 -0.0065519969 -0.0065519969 -1.5206043e-06 -4.181076e-06 -1.2353284e-06 8.545915e-07 -0.0065519969 0 7534100 -0.0065519996 -0.0065519996 -1.477941e-06 -4.0839977e-06 -1.2053679e-06 8.5554272e-07 -0.0065519996 0 7534200 -0.0065520022 -0.0065520022 -1.4368105e-06 -3.9894831e-06 -1.1762815e-06 8.5533319e-07 -0.0065520022 0 7534300 -0.0065520047 -0.0065520047 -1.3971467e-06 -3.8974614e-06 -1.14804e-06 8.5406113e-07 -0.0065520047 0 7534400 -0.006552007 -0.006552007 -1.3588871e-06 -3.8078639e-06 -1.1206152e-06 8.5181799e-07 -0.006552007 0 7534500 -0.0065520093 -0.0065520093 -1.3219717e-06 -3.7206239e-06 -1.0939803e-06 8.4868896e-07 -0.0065520093 0 7534600 -0.0065520115 -0.0065520115 -1.2863441e-06 -3.6356763e-06 -1.0681091e-06 8.4475324e-07 -0.0065520115 0 7534700 -0.0065520136 -0.0065520136 -1.2519501e-06 -3.5529581e-06 -1.0429769e-06 8.4008462e-07 -0.0065520136 0 7534800 -0.0065520156 -0.0065520156 -1.2187385e-06 -3.4724078e-06 -1.0185594e-06 8.3475165e-07 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-7.3420349e-07 -2.1452657e-07 2.4871901e-07 -0.0065520714 0 7543100 -0.0065520716 -0.0065520716 -2.2987779e-07 -7.2340497e-07 -2.1140828e-07 2.4517988e-07 -0.0065520716 0 7543200 -0.0065520719 -0.0065520719 -2.2649222e-07 -7.128318e-07 -2.0835466e-07 2.417098e-07 -0.0065520719 0 7543300 -0.0065520721 -0.0065520721 -2.2317839e-07 -7.0247839e-07 -2.0536411e-07 2.3830734e-07 -0.0065520721 0 7543377 -0.0065520722 -0.0065520722 -2.2067444e-07 -6.9465257e-07 -2.0310337e-07 2.3573262e-07 -0.0065520722 0 Loop time of 43.7848 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655197250702 -0.00655207223742 -0.00655207223954 Force two-norm initial, final = 2.76493e-05 1.4553e-06 Force max component initial, final = 2.57426e-05 3.69907e-07 Final line search alpha, max atom move = 1 3.69907e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.41 | 39.41 | 39.41 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91341 | 0.91341 | 0.91341 | 0.0 | 2.09 Output | 0.003417 | 0.003417 | 0.003417 | 0.0 | 0.01 Modify | 0.088338 | 0.088338 | 0.088338 | 0.0 | 0.20 Other | | 3.37 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7543377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7543377 -0.0065545628 -0.0065545628 -0.0034953231 0.0026733352 -0.001845751 -0.011313553 -0.0065545628 0 7543400 -0.0065545697 -0.0065545697 -0.00013139971 0.0011118378 -4.4328933e-05 -0.001461708 -0.0065545697 0 7543500 -0.0065545751 -0.0065545751 -2.0757332e-06 -2.7769819e-06 -3.2686899e-06 -1.8152791e-07 -0.0065545751 0 7543600 -0.0065545801 -0.0065545801 -2.0151719e-06 -4.563791e-06 -1.9219084e-06 4.4018384e-07 -0.0065545801 0 7543700 -0.0065545848 -0.0065545848 -1.9570475e-06 -4.4652145e-06 -1.8723183e-06 4.6639037e-07 -0.0065545848 0 7543800 -0.0065545894 -0.0065545894 -1.9011122e-06 -4.3647354e-06 -1.8283547e-06 4.897534e-07 -0.0065545894 0 7543900 -0.0065545938 -0.0065545938 -1.8472688e-06 -4.26684e-06 -1.7856516e-06 5.1068518e-07 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-0.0065547188 -2.9846561e-07 -8.0269948e-07 -3.3271e-07 2.4001266e-07 -0.0065547188 0 7553100 -0.0065547193 -0.0065547193 -2.9438388e-07 -7.917034e-07 -3.282035e-07 2.3675527e-07 -0.0065547193 0 7553200 -0.0065547197 -0.0065547197 -2.9038669e-07 -7.8093032e-07 -3.2378797e-07 2.3355824e-07 -0.0065547197 0 7553300 -0.0065547201 -0.0065547201 -2.8647184e-07 -7.7037481e-07 -3.1946118e-07 2.3042047e-07 -0.0065547201 0 7553377 -0.0065547205 -0.0065547205 -2.8351217e-07 -7.6239198e-07 -3.1618866e-07 2.2804413e-07 -0.0065547205 0 Loop time of 43.7944 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655456276914 -0.00655472044859 -0.00655472045279 Force two-norm initial, final = 3.19689e-05 2.04868e-06 Force max component initial, final = 2.99077e-05 5.19197e-07 Final line search alpha, max atom move = 1 5.19197e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8771 | 0.8771 | 0.8771 | 0.0 | 2.00 Output | 0.06058 | 0.06058 | 0.06058 | 0.0 | 0.14 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 3.362 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7553377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7553377 -0.0065575496 -0.0065575496 -0.0039362608 0.0027450934 -0.0022986152 -0.012255261 -0.0065575496 0 7553400 -0.0065575578 -0.0065575578 -0.00014738447 0.0012140838 -8.6150897e-05 -0.0015700863 -0.0065575578 0 7553500 -0.0065575647 -0.0065575647 -2.2260493e-06 -1.8316417e-06 -4.087648e-06 -7.5885829e-07 -0.0065575647 0 7553600 -0.006557571 -0.006557571 -2.1613734e-06 -3.8783603e-06 -2.5487599e-06 -5.7000133e-08 -0.006557571 0 7553700 -0.0065575771 -0.0065575771 -2.0994237e-06 -3.7982129e-06 -2.4865353e-06 -1.3523096e-08 -0.0065575771 0 7553800 -0.006557583 -0.006557583 -2.0398415e-06 -3.7150847e-06 -2.4307577e-06 2.6318054e-08 -0.006557583 0 7553900 -0.0065575886 -0.0065575886 -1.9825194e-06 -3.6340802e-06 -2.3765081e-06 6.3030089e-08 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-0.0065577637 -3.4481538e-07 -7.3424326e-07 -4.7778577e-07 1.7758289e-07 -0.0065577637 0 7563100 -0.0065577644 -0.0065577644 -3.4044251e-07 -7.2475374e-07 -4.7165623e-07 1.7508243e-07 -0.0065577644 0 7563200 -0.0065577651 -0.0065577651 -3.3615775e-07 -7.154519e-07 -4.6564762e-07 1.7262627e-07 -0.0065577651 0 7563300 -0.0065577658 -0.0065577658 -3.3195882e-07 -7.0633326e-07 -4.5975703e-07 1.7021383e-07 -0.0065577658 0 7563377 -0.0065577663 -0.0065577663 -3.2878274e-07 -6.9943399e-07 -4.5529994e-07 1.6838569e-07 -0.0065577663 0 Loop time of 43.7922 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655754955622 -0.0065577663166 -0.00655776632347 Force two-norm initial, final = 3.474e-05 2.62024e-06 Force max component initial, final = 3.23883e-05 6.50242e-07 Final line search alpha, max atom move = 1 6.50242e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.41 | 39.41 | 39.41 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0396 | 1.0396 | 1.0396 | 0.0 | 2.37 Output | 0.036041 | 0.036041 | 0.036041 | 0.0 | 0.08 Modify | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.07 Other | | 3.275 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7563377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7563377 -0.0065604081 -0.0065604081 -0.0036015112 0.0036009169 -0.0022987693 -0.012106681 -0.0065604081 0 7563400 -0.0065604168 -0.0065604168 -0.00013481591 0.0013620889 -0.00016964984 -0.0015968868 -0.0065604168 0 7563500 -0.0065604242 -0.0065604242 -2.1120429e-06 -1.0973333e-07 -4.9771999e-06 -1.2491954e-06 -0.0065604242 0 7563600 -0.006560431 -0.006560431 -2.0515493e-06 -2.54201e-06 -3.1177812e-06 -4.9485677e-07 -0.006560431 0 7563700 -0.0065604377 -0.0065604377 -1.9936983e-06 -2.4925981e-06 -3.0448012e-06 -4.4369554e-07 -0.0065604377 0 7563800 -0.0065604441 -0.0065604441 -1.9380756e-06 -2.4385475e-06 -2.9793351e-06 -3.9634419e-07 -0.0065604441 0 7563900 -0.0065604502 -0.0065604502 -1.8845791e-06 -2.3859203e-06 -2.9155874e-06 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-6.3568649e-07 6.962419e-08 -0.0065606573 0 7573000 -0.0065606583 -0.0065606583 -3.581438e-07 -5.1476979e-07 -6.2788955e-07 6.8227923e-08 -0.0065606583 0 7573100 -0.0065606592 -0.0065606592 -3.5397642e-07 -5.0854127e-07 -6.202438e-07 6.6855812e-08 -0.0065606592 0 7573200 -0.0065606602 -0.0065606602 -3.4989016e-07 -5.0243265e-07 -6.1274565e-07 6.5507814e-08 -0.0065606602 0 7573300 -0.0065606611 -0.0065606611 -3.4588298e-07 -4.9644112e-07 -6.0539165e-07 6.4183821e-08 -0.0065606611 0 7573377 -0.0065606619 -0.0065606619 -3.4285005e-07 -4.9190567e-07 -5.9982513e-07 6.3180655e-08 -0.0065606619 0 Loop time of 43.8123 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656040807697 -0.00656066185593 -0.0065606618653 Force two-norm initial, final = 3.49866e-05 3.06065e-06 Force max component initial, final = 3.19859e-05 7.40066e-07 Final line search alpha, max atom move = 1 7.40066e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.669 | 39.669 | 39.669 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89692 | 0.89692 | 0.89692 | 0.0 | 2.05 Output | 0.003485 | 0.003485 | 0.003485 | 0.0 | 0.01 Modify | 0.031208 | 0.031208 | 0.031208 | 0.0 | 0.07 Other | | 3.211 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7573377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7573377 -0.0065632108 -0.0065632108 -0.0034352985 0.0031746088 -0.002388667 -0.011091837 -0.0065632108 0 7573400 -0.0065632183 -0.0065632183 -0.00012787447 0.0012608683 -0.0001933401 -0.0014511516 -0.0065632183 0 7573500 -0.0065632252 -0.0065632252 -1.8033383e-06 1.3477934e-06 -5.3272157e-06 -1.4305926e-06 -0.0065632252 0 7573600 -0.0065632317 -0.0065632317 -1.7526181e-06 -9.9785515e-07 -3.5402504e-06 -7.1974887e-07 -0.0065632317 0 7573700 -0.006563238 -0.006563238 -1.7044134e-06 -9.8063524e-07 -3.4609104e-06 -6.716945e-07 -0.006563238 0 7573800 -0.0065632441 -0.0065632441 -1.6580771e-06 -9.5829442e-07 -3.3888914e-06 -6.2704545e-07 -0.0065632441 0 7573900 -0.00656325 -0.00656325 -1.613522e-06 -9.3663349e-07 -3.318704e-06 -5.8522858e-07 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-3.4370613e-07 -2.1977625e-07 -7.6682329e-07 -4.4518856e-08 -0.0065634653 0 7583000 -0.0065634665 -0.0065634665 -3.4005713e-07 -2.1738567e-07 -7.578893e-07 -4.4896437e-08 -0.0065634665 0 7583100 -0.0065634676 -0.0065634676 -3.364768e-07 -2.1503942e-07 -7.491255e-07 -4.526547e-08 -0.0065634676 0 7583200 -0.0065634687 -0.0065634687 -3.3296335e-07 -2.1273642e-07 -7.4052791e-07 -4.5625719e-08 -0.0065634687 0 7583300 -0.0065634698 -0.0065634698 -3.2951511e-07 -2.1047567e-07 -7.3209262e-07 -4.5977043e-08 -0.0065634698 0 7583377 -0.0065634707 -0.0065634707 -3.2690337e-07 -2.0876305e-07 -7.2570567e-07 -4.62414e-08 -0.0065634707 0 Loop time of 43.6756 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065632108118 -0.00656347069297 -0.00656347070403 Force two-norm initial, final = 3.22109e-05 3.32482e-06 Force max component initial, final = 2.92964e-05 7.79513e-07 Final line search alpha, max atom move = 1 7.79513e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.167 | 39.167 | 39.167 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2638 | 1.2638 | 1.2638 | 0.0 | 2.89 Output | 0.0033922 | 0.0033922 | 0.0033922 | 0.0 | 0.01 Modify | 0.010872 | 0.010872 | 0.010872 | 0.0 | 0.02 Other | | 3.23 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7583377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7583377 -0.0065654787 -0.0065654787 -0.0026599344 0.0029924098 -0.0023249048 -0.0086473081 -0.0065654787 0 7583400 -0.0065654838 -0.0065654838 -9.867364e-05 0.001118721 -0.0002757208 -0.0011390211 -0.0065654838 0 7583500 -0.0065654889 -0.0065654889 -1.2852257e-06 2.5544643e-06 -5.2357459e-06 -1.1743955e-06 -0.0065654889 0 7583600 -0.0065654938 -0.0065654938 -1.2510588e-06 3.2242359e-07 -3.4799649e-06 -5.9563516e-07 -0.0065654938 0 7583700 -0.0065654985 -0.0065654985 -1.2189263e-06 3.1213839e-07 -3.4041224e-06 -5.6479491e-07 -0.0065654985 0 7583800 -0.0065655031 -0.0065655031 -1.1880215e-06 3.0741241e-07 -3.3352435e-06 -5.3623356e-07 -0.0065655031 0 7583900 -0.0065655075 -0.0065655075 -1.1582863e-06 3.0268882e-07 -3.2680952e-06 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-0.0065656917 0 7593000 -0.0065656928 -0.0065656928 -2.8707067e-07 6.1568091e-08 -8.0068723e-07 -1.2209288e-07 -0.0065656928 0 7593100 -0.006565694 -0.006565694 -2.8444316e-07 6.0649591e-08 -7.9209234e-07 -1.2188672e-07 -0.006565694 0 7593200 -0.0065656951 -0.0065656951 -2.8186153e-07 5.9750137e-08 -7.8365675e-07 -1.2167796e-07 -0.0065656951 0 7593300 -0.0065656962 -0.0065656962 -2.7932466e-07 5.8869299e-08 -7.7537677e-07 -1.2146651e-07 -0.0065656962 0 7593377 -0.006565697 -0.006565697 -2.7740109e-07 5.8203454e-08 -7.6910494e-07 -1.2130179e-07 -0.006565697 0 Loop time of 43.6494 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656547873197 -0.00656569703119 -0.00656569704217 Force two-norm initial, final = 2.59372e-05 3.31353e-06 Force max component initial, final = 2.28337e-05 7.43971e-07 Final line search alpha, max atom move = 1 7.43971e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.254 | 39.254 | 39.254 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89398 | 0.89398 | 0.89398 | 0.0 | 2.05 Output | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.05 Modify | 0.05166 | 0.05166 | 0.05166 | 0.0 | 0.12 Other | | 3.425 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7593377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7593377 -0.0065668055 -0.0065668055 -0.0014319037 0.0025387342 -0.0020844686 -0.0047499767 -0.0065668055 0 7593400 -0.0065668076 -0.0065668076 -5.3134523e-05 0.00084146498 -0.00036693026 -0.00063393829 -0.0065668076 0 7593500 -0.0065668102 -0.0065668102 -6.8808426e-07 2.6709482e-06 -4.1454909e-06 -5.8971006e-07 -0.0065668102 0 7593600 -0.0065668127 -0.0065668127 -6.7262624e-07 8.1054281e-07 -2.5807358e-06 -2.4768571e-07 -0.0065668127 0 7593700 -0.0065668152 -0.0065668152 -6.5852989e-07 7.9029504e-07 -2.5265242e-06 -2.393605e-07 -0.0065668152 0 7593800 -0.0065668176 -0.0065668176 -6.449264e-07 7.7513129e-07 -2.4780126e-06 -2.3189786e-07 -0.0065668176 0 7593900 -0.00656682 -0.00656682 -6.3179226e-07 7.6031015e-07 -2.4307273e-06 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-1.3345475e-07 -0.006566942 0 7603000 -0.0065669429 -0.0065669429 -2.084242e-07 1.926312e-07 -6.8470962e-07 -1.3319417e-07 -0.0065669429 0 7603100 -0.0065669438 -0.0065669438 -2.0690661e-07 1.9061875e-07 -6.7840872e-07 -1.3292985e-07 -0.0065669438 0 7603200 -0.0065669447 -0.0065669447 -2.0541214e-07 1.8864371e-07 -6.7221823e-07 -1.3266191e-07 -0.0065669447 0 7603300 -0.0065669456 -0.0065669456 -2.0394027e-07 1.8670521e-07 -6.6613558e-07 -1.3239043e-07 -0.0065669456 0 7603377 -0.0065669463 -0.0065669463 -2.0282198e-07 1.8523695e-07 -6.6152388e-07 -1.3217901e-07 -0.0065669463 0 Loop time of 43.6293 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656680545445 -0.00656694624368 -0.00656694625254 Force two-norm initial, final = 1.60784e-05 2.97776e-06 Force max component initial, final = 1.25401e-05 6.17081e-07 Final line search alpha, max atom move = 1 6.17081e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.594 | 39.594 | 39.594 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0889 | 1.0889 | 1.0889 | 0.0 | 2.50 Output | 0.04412 | 0.04412 | 0.04412 | 0.0 | 0.10 Modify | 0.027135 | 0.027135 | 0.027135 | 0.0 | 0.06 Other | | 2.875 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7603377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7603377 -0.0065668333 -0.0065668333 0.00018898756 0.0018029493 -0.0016610872 0.00042510049 -0.0065668333 0 7603400 -0.0065668338 -0.0065668338 6.3552081e-06 0.00043390968 -0.00045584634 4.1002288e-05 -0.0065668338 0 7603500 -0.0065668347 -0.0065668347 -1.7865395e-07 1.4086614e-06 -1.765081e-06 -1.7954226e-07 -0.0065668347 0 7603600 -0.0065668355 -0.0065668355 -1.7711791e-07 1.9200763e-07 -5.7199839e-07 -1.5136296e-07 -0.0065668355 0 7603700 -0.0065668363 -0.0065668363 -1.7624227e-07 1.8783192e-07 -5.6618701e-07 -1.5037172e-07 -0.0065668363 0 7603800 -0.0065668372 -0.0065668372 -1.7537445e-07 1.8698323e-07 -5.6358037e-07 -1.495262e-07 -0.0065668372 0 7603900 -0.006566838 -0.006566838 -1.7451261e-07 1.8614248e-07 -5.6098656e-07 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-1.0180654e-07 -0.0065668992 0 7613000 -0.0065668997 -0.0065668997 -1.1707012e-07 1.2200021e-07 -3.7175292e-07 -1.0145766e-07 -0.0065668997 0 7613100 -0.0065669003 -0.0065669003 -1.166211e-07 1.2147888e-07 -3.7023119e-07 -1.0111098e-07 -0.0065669003 0 7613200 -0.0065669009 -0.0065669009 -1.1617505e-07 1.209612e-07 -3.6871987e-07 -1.0076647e-07 -0.0065669009 0 7613300 -0.0065669014 -0.0065669014 -1.1573195e-07 1.2044714e-07 -3.6721889e-07 -1.0042411e-07 -0.0065669014 0 7613377 -0.0065669019 -0.0065669019 -1.1539278e-07 1.2005376e-07 -3.6607013e-07 -1.0016195e-07 -0.0065669019 0 Loop time of 43.6836 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656683326026 -0.00656690184635 -0.00656690185189 Force two-norm initial, final = 7.1832e-06 2.35484e-06 Force max component initial, final = 4.75929e-06 4.62799e-07 Final line search alpha, max atom move = 1 4.62799e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.229 | 39.229 | 39.229 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3748 | 1.3748 | 1.3748 | 0.0 | 3.15 Output | 0.040121 | 0.040121 | 0.040121 | 0.0 | 0.09 Modify | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.21 Other | | 2.947 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7613377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613377 -0.006565394 -0.006565394 0.0020144036 0.00084006671 -0.0010976113 0.0063007555 -0.006565394 0 7613400 -0.006565396 -0.006565396 7.3032822e-05 -6.0048155e-05 -0.00052836127 0.00080750789 -0.006565396 0 7613500 -0.0065653976 -0.0065653976 1.3246316e-07 -6.5563094e-07 1.765681e-06 -7.126606e-07 -0.0065653976 0 7613600 -0.006565399 -0.006565399 1.3102726e-07 -1.0363626e-06 2.4336161e-06 -1.0041717e-06 -0.006565399 0 7613700 -0.0065654004 -0.0065654004 1.2945533e-07 -1.005575e-06 2.3617871e-06 -9.6784616e-07 -0.0065654004 0 7613800 -0.0065654018 -0.0065654018 1.2771291e-07 -9.7439e-07 2.2906244e-06 -9.3309572e-07 -0.0065654018 0 7613900 -0.006565403 -0.006565403 1.2581981e-07 -9.4424894e-07 2.2216375e-06 -8.9992913e-07 -0.006565403 0 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-0.0065654451 0 7622200 -0.0065654454 -0.0065654454 -1.9230063e-08 -7.424809e-08 1.3868716e-07 -1.2212926e-07 -0.0065654454 0 7622300 -0.0065654457 -0.0065654457 -1.9854496e-08 -7.1764997e-08 1.3252762e-07 -1.2032611e-07 -0.0065654457 0 7622400 -0.0065654459 -0.0065654459 -2.0462273e-08 -6.9346444e-08 1.2652861e-07 -1.1856899e-07 -0.0065654459 0 7622500 -0.0065654462 -0.0065654462 -2.1053788e-08 -6.6990585e-08 1.2068567e-07 -1.1685645e-07 -0.0065654462 0 7622600 -0.0065654465 -0.0065654465 -2.1629443e-08 -6.4695632e-08 1.1499443e-07 -1.1518712e-07 -0.0065654465 0 7622700 -0.0065654468 -0.0065654468 -2.2189627e-08 -6.2459875e-08 1.0945066e-07 -1.1355966e-07 -0.0065654468 0 7622800 -0.0065654471 -0.0065654471 -2.2734725e-08 -6.0281644e-08 1.0405026e-07 -1.1197279e-07 -0.0065654471 0 7622900 -0.0065654474 -0.0065654474 -2.326511e-08 -5.8159323e-08 9.8789243e-08 -1.1042525e-07 -0.0065654474 0 7623000 -0.0065654477 -0.0065654477 -2.3781143e-08 -5.6091345e-08 9.3663776e-08 -1.0891586e-07 -0.0065654477 0 7623100 -0.0065654479 -0.0065654479 -2.4283182e-08 -5.4076179e-08 8.8670092e-08 -1.0744346e-07 -0.0065654479 0 7623200 -0.0065654482 -0.0065654482 -2.4771572e-08 -5.2112351e-08 8.3804569e-08 -1.0600693e-07 -0.0065654482 0 7623300 -0.0065654485 -0.0065654485 -2.5246651e-08 -5.0198434e-08 7.9063682e-08 -1.046052e-07 -0.0065654485 0 7623377 -0.0065654487 -0.0065654487 -2.5603608e-08 -4.8757857e-08 7.549596e-08 -1.0354893e-07 -0.0065654487 0 Loop time of 43.4278 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656539396546 -0.00656544871702 -0.0065654487198 Force two-norm initial, final = 1.74881e-05 1.66866e-06 Force max component initial, final = 1.66323e-05 3.31222e-07 Final line search alpha, max atom move = 1 3.31222e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.241 | 39.241 | 39.241 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92659 | 0.92659 | 0.92659 | 0.0 | 2.13 Output | 0.0033622 | 0.0033622 | 0.0033622 | 0.0 | 0.01 Modify | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.25 Other | | 3.148 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7623377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7623377 -0.0065626081 -0.0065626081 0.0037589021 -0.00022094074 -0.00048537974 0.011983027 -0.0065626081 0 7623400 -0.006562615 -0.006562615 0.00013691492 -0.0005612289 -0.00057271504 0.0015446887 -0.006562615 0 7623500 -0.0065626203 -0.0065626203 2.8630625e-07 -2.2008036e-06 5.7290636e-06 -2.6693413e-06 -0.0065626203 0 7623600 -0.0065626252 -0.0065626252 2.9243889e-07 -1.7281912e-06 5.8046351e-06 -3.1991273e-06 -0.0065626252 0 7623700 -0.0065626298 -0.0065626298 2.9868388e-07 -1.671863e-06 5.6375632e-06 -3.0696485e-06 -0.0065626298 0 7623800 -0.0065626341 -0.0065626341 3.0383966e-07 -1.6181521e-06 5.476004e-06 -2.9463329e-06 -0.0065626341 0 7623900 -0.0065626382 -0.0065626382 3.0799902e-07 -1.5665237e-06 5.3196538e-06 -2.829133e-06 -0.0065626382 0 7624000 -0.0065626422 -0.0065626422 3.112485e-07 -1.5168822e-06 5.1683294e-06 -2.7177017e-06 -0.0065626422 0 7624100 -0.0065626459 -0.0065626459 3.1366803e-07 -1.4691377e-06 5.021855e-06 -2.6117132e-06 -0.0065626459 0 7624200 -0.0065626494 -0.0065626494 3.1533156e-07 -1.4232049e-06 4.8800617e-06 -2.5108621e-06 -0.0065626494 0 7624300 -0.0065626527 -0.0065626527 3.1630732e-07 -1.3790031e-06 4.7427866e-06 -2.4148615e-06 -0.0065626527 0 7624400 -0.0065626559 -0.0065626559 3.1665841e-07 -1.3364558e-06 4.6098732e-06 -2.3234422e-06 -0.0065626559 0 7624500 -0.0065626589 -0.0065626589 3.1644304e-07 -1.2954901e-06 4.4811706e-06 -2.2363513e-06 -0.0065626589 0 7624600 -0.0065626618 -0.0065626618 3.1571494e-07 -1.2560371e-06 4.3565335e-06 -2.1533516e-06 -0.0065626618 0 7624700 -0.0065626645 -0.0065626645 3.1452371e-07 -1.2180313e-06 4.2358223e-06 -2.0742199e-06 -0.0065626645 0 7624800 -0.0065626671 -0.0065626671 3.1291507e-07 -1.1814105e-06 4.1189022e-06 -1.9987466e-06 -0.0065626671 0 7624900 -0.0065626696 -0.0065626696 3.1093118e-07 -1.1461154e-06 4.0056436e-06 -1.9267346e-06 -0.0065626696 0 7625000 -0.006562672 -0.006562672 3.086109e-07 -1.1120899e-06 3.8959213e-06 -1.8579988e-06 -0.006562672 0 7625100 -0.0065626742 -0.0065626742 3.0599001e-07 -1.0792805e-06 3.7896152e-06 -1.7923647e-06 -0.0065626742 0 7625200 -0.0065626764 -0.0065626764 3.0310147e-07 -1.0476363e-06 3.6866092e-06 -1.7296686e-06 -0.0065626764 0 7625300 -0.0065626784 -0.0065626784 2.9997558e-07 -1.0171088e-06 3.5867916e-06 -1.669756e-06 -0.0065626784 0 7625400 -0.0065626804 -0.0065626804 2.9664021e-07 -9.8765215e-07 3.4900545e-06 -1.6124817e-06 -0.0065626804 0 7625500 -0.0065626822 -0.0065626822 2.93121e-07 -9.5922227e-07 3.3962943e-06 -1.557709e-06 -0.0065626822 0 7625600 -0.006562684 -0.006562684 2.8944144e-07 -9.3177742e-07 3.3054108e-06 -1.505309e-06 -0.006562684 0 7625700 -0.0065626857 -0.0065626857 2.8562316e-07 -9.0527772e-07 3.2173075e-06 -1.4551604e-06 -0.0065626857 0 7625800 -0.0065626874 -0.0065626874 2.8168593e-07 -8.7968521e-07 3.1318916e-06 -1.4071486e-06 -0.0065626874 0 7625900 -0.0065626889 -0.0065626889 2.776479e-07 -8.5496367e-07 3.0490732e-06 -1.3611658e-06 -0.0065626889 0 7626000 -0.0065626904 -0.0065626904 2.7352569e-07 -8.3107852e-07 2.968766e-06 -1.3171104e-06 -0.0065626904 0 7626100 -0.0065626919 -0.0065626919 2.6933447e-07 -8.0799679e-07 2.8908865e-06 -1.2748863e-06 -0.0065626919 0 7626200 -0.0065626932 -0.0065626932 2.650881e-07 -7.8568703e-07 2.8153542e-06 -1.2344029e-06 -0.0065626932 0 7626300 -0.0065626945 -0.0065626945 2.6079925e-07 -7.6411917e-07 2.7420917e-06 -1.1955748e-06 -0.0065626945 0 7626400 -0.0065626958 -0.0065626958 2.5647948e-07 -7.432645e-07 2.6710241e-06 -1.1583212e-06 -0.0065626958 0 7626500 -0.006562697 -0.006562697 2.5213925e-07 -7.230956e-07 2.6020792e-06 -1.1225658e-06 -0.006562697 0 7626600 -0.0065626982 -0.0065626982 2.4778811e-07 -7.0358624e-07 2.5351873e-06 -1.0882367e-06 -0.0065626982 0 7626700 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-0.0065627078 2.0522234e-07 -5.3975513e-07 1.965499e-06 -8.1007685e-07 -0.0065627078 0 7627700 -0.0065627085 -0.0065627085 2.011705e-07 -5.2606264e-07 1.9172321e-06 -7.8765796e-07 -0.0065627085 0 7627800 -0.0065627093 -0.0065627093 1.9716951e-07 -5.1279057e-07 1.8703495e-06 -7.6605042e-07 -0.0065627093 0 7627900 -0.00656271 -0.00656271 1.932215e-07 -4.9992393e-07 1.8248071e-06 -7.4521872e-07 -0.00656271 0 7628000 -0.0065627107 -0.0065627107 1.8932831e-07 -4.8744842e-07 1.7805625e-06 -7.2512912e-07 -0.0065627107 0 7628100 -0.0065627114 -0.0065627114 1.8549152e-07 -4.7535024e-07 1.7375744e-06 -7.0574962e-07 -0.0065627114 0 7628200 -0.0065627121 -0.0065627121 1.8171244e-07 -4.6361622e-07 1.6958033e-06 -6.8704977e-07 -0.0065627121 0 7628300 -0.0065627127 -0.0065627127 1.7799214e-07 -4.5223367e-07 1.6552108e-06 -6.6900068e-07 -0.0065627127 0 7628400 -0.0065627134 -0.0065627134 1.743315e-07 -4.4119039e-07 1.6157598e-06 -6.5157488e-07 -0.0065627134 0 7628500 -0.006562714 -0.006562714 1.7073119e-07 -4.3047469e-07 1.5774145e-06 -6.3474625e-07 -0.006562714 0 7628600 -0.0065627145 -0.0065627145 1.6719171e-07 -4.2007534e-07 1.5401404e-06 -6.1848994e-07 -0.0065627145 0 7628700 -0.0065627151 -0.0065627151 1.637134e-07 -4.0998151e-07 1.503904e-06 -6.0278228e-07 -0.0065627151 0 7628800 -0.0065627157 -0.0065627157 1.6029647e-07 -4.0018283e-07 1.468673e-06 -5.8760081e-07 -0.0065627157 0 7628900 -0.0065627162 -0.0065627162 1.5694095e-07 -3.9066931e-07 1.4344163e-06 -5.7292408e-07 -0.0065627162 0 7629000 -0.0065627167 -0.0065627167 1.5364681e-07 -3.8143135e-07 1.4011035e-06 -5.5873169e-07 -0.0065627167 0 7629100 -0.0065627173 -0.0065627173 1.5041388e-07 -3.724597e-07 1.3687056e-06 -5.4500419e-07 -0.0065627173 0 7629200 -0.0065627178 -0.0065627178 1.4724189e-07 -3.6374551e-07 1.3371943e-06 -5.3172308e-07 -0.0065627178 0 7629300 -0.0065627182 -0.0065627182 1.4413049e-07 -3.5528018e-07 1.3065423e-06 -5.1887068e-07 -0.0065627182 0 7629400 -0.0065627187 -0.0065627187 1.4107927e-07 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8.5703228e-07 -3.3765518e-07 -0.0065627256 0 7631300 -0.0065627259 -0.0065627259 9.3616244e-08 -2.2751221e-07 8.3903e-07 -3.3066906e-07 -0.0065627259 0 7631400 -0.0065627262 -0.0065627262 9.1612933e-08 -2.2276487e-07 8.2148198e-07 -3.2387831e-07 -0.0065627262 0 7631500 -0.0065627265 -0.0065627265 8.9652856e-08 -2.1814019e-07 8.0437503e-07 -3.1727627e-07 -0.0065627265 0 7631600 -0.0065627268 -0.0065627268 8.7735134e-08 -2.1363443e-07 7.8769637e-07 -3.1085653e-07 -0.0065627268 0 7631700 -0.0065627271 -0.0065627271 8.5858885e-08 -2.0924404e-07 7.7143363e-07 -3.0461293e-07 -0.0065627271 0 7631800 -0.0065627274 -0.0065627274 8.4023228e-08 -2.0496555e-07 7.5557483e-07 -2.985396e-07 -0.0065627274 0 7631900 -0.0065627276 -0.0065627276 8.2227307e-08 -2.0079561e-07 7.4010836e-07 -2.9263083e-07 -0.0065627276 0 7632000 -0.0065627279 -0.0065627279 8.0470292e-08 -1.9673099e-07 7.2502302e-07 -2.8688115e-07 -0.0065627279 0 7632100 -0.0065627282 -0.0065627282 7.8751305e-08 -1.9276857e-07 7.1030787e-07 -2.8128539e-07 -0.0065627282 0 7632200 -0.0065627284 -0.0065627284 7.7069532e-08 -1.8890533e-07 6.959524e-07 -2.7583847e-07 -0.0065627284 0 7632300 -0.0065627287 -0.0065627287 7.5424164e-08 -1.8513835e-07 6.8194638e-07 -2.7053554e-07 -0.0065627287 0 7632400 -0.006562729 -0.006562729 7.381439e-08 -1.814648e-07 6.6827992e-07 -2.6537195e-07 -0.006562729 0 7632500 -0.0065627292 -0.0065627292 7.2239423e-08 -1.7788196e-07 6.5494344e-07 -2.6034322e-07 -0.0065627292 0 7632600 -0.0065627295 -0.0065627295 7.0698469e-08 -1.7438718e-07 6.4192763e-07 -2.5544505e-07 -0.0065627295 0 7632700 -0.0065627297 -0.0065627297 6.9190776e-08 -1.7097791e-07 6.2922351e-07 -2.5067327e-07 -0.0065627297 0 7632800 -0.0065627299 -0.0065627299 6.7715586e-08 -1.6765167e-07 6.1682233e-07 -2.460239e-07 -0.0065627299 0 7632900 -0.0065627302 -0.0065627302 6.6272163e-08 -1.6440608e-07 6.0471565e-07 -2.4149307e-07 -0.0065627302 0 7633000 -0.0065627304 -0.0065627304 6.485978e-08 -1.6123883e-07 5.9289527e-07 -2.370771e-07 -0.0065627304 0 7633100 -0.0065627306 -0.0065627306 6.3477719e-08 -1.5814768e-07 5.8135324e-07 -2.327724e-07 -0.0065627306 0 7633200 -0.0065627309 -0.0065627309 6.212529e-08 -1.5513045e-07 5.7008187e-07 -2.2857555e-07 -0.0065627309 0 7633300 -0.0065627311 -0.0065627311 6.0801818e-08 -1.5218503e-07 5.590737e-07 -2.2448321e-07 -0.0065627311 0 7633377 -0.0065627313 -0.0065627313 5.980204e-08 -1.4996474e-07 5.5077218e-07 -2.2140132e-07 -0.0065627313 0 Loop time of 43.5341 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656260805899 -0.00656273126229 -0.00656273126449 Force two-norm initial, final = 3.25097e-05 1.48349e-06 Force max component initial, final = 3.16357e-05 2.40994e-07 Final line search alpha, max atom move = 1 2.40994e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.226 | 39.226 | 39.226 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99566 | 0.99566 | 0.99566 | 0.0 | 2.29 Output | 0.0034769 | 0.0034769 | 0.0034769 | 0.0 | 0.01 Modify | 0.010811 | 0.010811 | 0.010811 | 0.0 | 0.02 Other | | 3.298 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7633377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7633377 -0.0065588501 -0.0065588501 0.0051454269 -0.0012126265 7.0021928e-05 0.016578885 -0.0065588501 0 7633400 -0.0065588637 -0.0065588637 0.00018830312 -0.00098460444 -0.00058452595 0.0021340397 -0.0065588637 0 7633500 -0.0065588743 -0.0065588743 4.3665251e-07 -2.117349e-06 9.1396514e-06 -5.7123448e-06 -0.0065588743 0 7633600 -0.006558884 -0.006558884 4.5262536e-07 -9.6322192e-07 8.6717729e-06 -6.3506749e-06 -0.006558884 0 7633700 -0.0065588933 -0.0065588933 4.6882078e-07 -9.2225063e-07 8.4162366e-06 -6.0875237e-06 -0.0065588933 0 7633800 -0.006558902 -0.006558902 4.8268069e-07 -8.8533035e-07 8.1709724e-06 -5.8376e-06 -0.006558902 0 7633900 -0.0065589103 -0.0065589103 4.9440524e-07 -8.5027788e-07 7.9340601e-06 -5.6005665e-06 -0.0065589103 0 7634000 -0.0065589182 -0.0065589182 5.0418118e-07 -8.1697872e-07 7.7051807e-06 -5.3756584e-06 -0.0065589182 0 7634100 -0.0065589256 -0.0065589256 5.1218066e-07 -7.8533062e-07 7.484033e-06 -5.1621604e-06 -0.0065589256 0 7634200 -0.0065589327 -0.0065589327 5.185623e-07 -7.5523799e-07 7.2703282e-06 -4.9594033e-06 -0.0065589327 0 7634300 -0.0065589394 -0.0065589394 5.2347225e-07 -7.2661134e-07 7.0637893e-06 -4.7667612e-06 -0.0065589394 0 7634400 -0.0065589457 -0.0065589457 5.270451e-07 -6.9936693e-07 6.8641507e-06 -4.5836484e-06 -0.0065589457 0 7634500 -0.0065589518 -0.0065589518 5.2940481e-07 -6.7342635e-07 6.6711573e-06 -4.4095165e-06 -0.0065589518 0 7634600 -0.0065589575 -0.0065589575 5.3066548e-07 -6.4871615e-07 6.4845646e-06 -4.243852e-06 -0.0065589575 0 7634700 -0.006558963 -0.006558963 5.309321e-07 -6.2516753e-07 6.3041377e-06 -4.0861739e-06 -0.006558963 0 7634800 -0.0065589682 -0.0065589682 5.303013e-07 -6.0271596e-07 6.1296513e-06 -3.9360315e-06 -0.0065589682 0 7634900 -0.0065589732 -0.0065589732 5.288619e-07 -5.8130096e-07 5.9608889e-06 -3.7930022e-06 -0.0065589732 0 7635000 -0.0065589779 -0.0065589779 5.266956e-07 -5.6086578e-07 5.7976427e-06 -3.6566901e-06 -0.0065589779 0 7635100 -0.0065589824 -0.0065589824 5.2387745e-07 -5.4135719e-07 5.639713e-06 -3.5267234e-06 -0.0065589824 0 7635200 -0.0065589867 -0.0065589867 5.2047639e-07 -5.2272519e-07 5.486908e-06 -3.4027537e-06 -0.0065589867 0 7635300 -0.0065589908 -0.0065589908 5.1655574e-07 -5.0492288e-07 5.3390436e-06 -3.2844535e-06 -0.0065589908 0 7635400 -0.0065589948 -0.0065589948 5.1217357e-07 -4.8790613e-07 5.1959427e-06 -3.1715158e-06 -0.0065589948 0 7635500 -0.0065589985 -0.0065589985 5.0738315e-07 -4.7163352e-07 5.0574349e-06 -3.063652e-06 -0.0065589985 0 7635600 -0.0065590021 -0.0065590021 5.0223333e-07 -4.560661e-07 4.9233569e-06 -2.9605909e-06 -0.0065590021 0 7635700 -0.0065590055 -0.0065590055 4.9676883e-07 -4.4116723e-07 4.7935514e-06 -2.8620777e-06 -0.0065590055 0 7635800 -0.0065590088 -0.0065590088 4.9103058e-07 -4.2690245e-07 4.6678671e-06 -2.7678729e-06 -0.0065590088 0 7635900 -0.006559012 -0.006559012 4.8505606e-07 -4.1323931e-07 4.5461587e-06 -2.6777512e-06 -0.006559012 0 7636000 -0.006559015 -0.006559015 4.7887948e-07 -4.0014727e-07 4.4282862e-06 -2.5915005e-06 -0.006559015 0 7636100 -0.0065590179 -0.0065590179 4.7253211e-07 -3.8759757e-07 4.3141153e-06 -2.5089214e-06 -0.0065590179 0 7636200 -0.0065590206 -0.0065590206 4.6604247e-07 -3.7556308e-07 4.2035164e-06 -2.4298259e-06 -0.0065590206 0 7636300 -0.0065590233 -0.0065590233 4.5943655e-07 -3.6401827e-07 4.0963652e-06 -2.3540373e-06 -0.0065590233 0 7636400 -0.0065590259 -0.0065590259 4.5273799e-07 -3.5293905e-07 3.9925417e-06 -2.2813887e-06 -0.0065590259 0 7636500 -0.0065590283 -0.0065590283 4.4596833e-07 -3.4230268e-07 3.8919307e-06 -2.211723e-06 -0.0065590283 0 7636600 -0.0065590307 -0.0065590307 4.3914709e-07 -3.320877e-07 3.7944212e-06 -2.1448923e-06 -0.0065590307 0 7636700 -0.006559033 -0.006559033 4.3229199e-07 -3.2227389e-07 3.6999064e-06 -2.0807566e-06 -0.006559033 0 7636800 -0.0065590352 -0.0065590352 4.2541906e-07 -3.1284209e-07 3.6082835e-06 -2.0191842e-06 -0.0065590352 0 7636900 -0.0065590373 -0.0065590373 4.185428e-07 -3.0377426e-07 3.5194534e-06 -1.9600508e-06 -0.0065590373 0 7637000 -0.0065590393 -0.0065590393 4.1167627e-07 -2.9505331e-07 3.4333208e-06 -1.9032387e-06 -0.0065590393 0 7637100 -0.0065590413 -0.0065590413 4.0483123e-07 -2.8666309e-07 3.3497939e-06 -1.8486371e-06 -0.0065590413 0 7637200 -0.0065590432 -0.0065590432 3.9801826e-07 -2.7858834e-07 3.2687842e-06 -1.7961411e-06 -0.0065590432 0 7637300 -0.006559045 -0.006559045 3.9124679e-07 -2.708146e-07 3.1902065e-06 -1.7456516e-06 -0.006559045 0 7637400 -0.0065590468 -0.0065590468 3.845253e-07 -2.6332818e-07 3.1139789e-06 -1.6970748e-06 -0.0065590468 0 7637500 -0.0065590485 -0.0065590485 3.7786127e-07 -2.5611614e-07 3.0400221e-06 -1.6503221e-06 -0.0065590485 0 7637600 -0.0065590501 -0.0065590501 3.7126137e-07 -2.4916619e-07 2.96826e-06 -1.6053097e-06 -0.0065590501 0 7637700 -0.0065590517 -0.0065590517 3.6473147e-07 -2.424667e-07 2.8986192e-06 -1.5619581e-06 -0.0065590517 0 7637800 -0.0065590533 -0.0065590533 3.5827674e-07 -2.3600665e-07 2.831029e-06 -1.5201921e-06 -0.0065590533 0 7637900 -0.0065590548 -0.0065590548 3.5190167e-07 -2.2977559e-07 2.7654211e-06 -1.4799405e-06 -0.0065590548 0 7638000 -0.0065590562 -0.0065590562 3.4561015e-07 -2.2376355e-07 2.7017299e-06 -1.4411359e-06 -0.0065590562 0 7638100 -0.0065590576 -0.0065590576 3.3940555e-07 -2.1796115e-07 2.6398918e-06 -1.403714e-06 -0.0065590576 0 7638200 -0.006559059 -0.006559059 3.3329069e-07 -2.1235944e-07 2.5798459e-06 -1.3676144e-06 -0.006559059 0 7638300 -0.0065590603 -0.0065590603 3.2726797e-07 -2.0694991e-07 2.5215332e-06 -1.3327794e-06 -0.0065590603 0 7638400 -0.0065590616 -0.0065590616 3.2133935e-07 -2.017245e-07 2.464897e-06 -1.2991544e-06 -0.0065590616 0 7638500 -0.0065590628 -0.0065590628 3.1550643e-07 -1.9667552e-07 2.4098823e-06 -1.2666875e-06 -0.0065590628 0 7638600 -0.006559064 -0.006559064 3.0977044e-07 -1.9179568e-07 2.3564364e-06 -1.2353294e-06 -0.006559064 0 7638700 -0.0065590652 -0.0065590652 3.0413231e-07 -1.8707804e-07 2.3045083e-06 -1.2050333e-06 -0.0065590652 0 7638800 -0.0065590663 -0.0065590663 2.9859269e-07 -1.8251597e-07 2.2540487e-06 -1.1757547e-06 -0.0065590663 0 7638900 -0.0065590674 -0.0065590674 2.9315195e-07 -1.7810322e-07 2.2050104e-06 -1.1474513e-06 -0.0065590674 0 7639000 -0.0065590685 -0.0065590685 2.8781024e-07 -1.7383376e-07 2.1573474e-06 -1.120083e-06 -0.0065590685 0 7639100 -0.0065590696 -0.0065590696 2.8256751e-07 -1.6970189e-07 2.1110157e-06 -1.0936113e-06 -0.0065590696 0 7639200 -0.0065590706 -0.0065590706 2.7742349e-07 -1.6570218e-07 2.0659726e-06 -1.0679999e-06 -0.0065590706 0 7639300 -0.0065590716 -0.0065590716 2.7237778e-07 -1.6182945e-07 2.0221769e-06 -1.0432141e-06 -0.0065590716 0 7639400 -0.0065590725 -0.0065590725 2.6742978e-07 -1.5807874e-07 1.979589e-06 -1.0192209e-06 -0.0065590725 0 7639500 -0.0065590735 -0.0065590735 2.625788e-07 -1.5444532e-07 1.9381705e-06 -9.9598872e-07 -0.0065590735 0 7639600 -0.0065590744 -0.0065590744 2.57824e-07 -1.5092471e-07 1.8978843e-06 -9.7348764e-07 -0.0065590744 0 7639700 -0.0065590753 -0.0065590753 2.5316443e-07 -1.475126e-07 1.8586949e-06 -9.5168904e-07 -0.0065590753 0 7639800 -0.0065590762 -0.0065590762 2.4859906e-07 -1.4420489e-07 1.8205677e-06 -9.3056562e-07 -0.0065590762 0 7639900 -0.006559077 -0.006559077 2.4412677e-07 -1.4099765e-07 1.7834693e-06 -9.1009138e-07 -0.006559077 0 7640000 -0.0065590779 -0.0065590779 2.3974637e-07 -1.3788713e-07 1.7473677e-06 -8.9024146e-07 -0.0065590779 0 7640100 -0.0065590787 -0.0065590787 2.354566e-07 -1.3486976e-07 1.7122317e-06 -8.7099216e-07 -0.0065590787 0 7640200 -0.0065590795 -0.0065590795 2.3125615e-07 -1.3194209e-07 1.6780314e-06 -8.5232082e-07 -0.0065590795 0 7640300 -0.0065590802 -0.0065590802 2.2714366e-07 -1.2910086e-07 1.6447377e-06 -8.3420581e-07 -0.0065590802 0 7640400 -0.006559081 -0.006559081 2.2311774e-07 -1.2634293e-07 1.6123226e-06 -8.1662647e-07 -0.006559081 0 7640500 -0.0065590817 -0.0065590817 2.1917697e-07 -1.2366529e-07 1.5807592e-06 -7.9956299e-07 -0.0065590817 0 7640600 -0.0065590825 -0.0065590825 2.1531986e-07 -1.2106507e-07 1.5500212e-06 -7.8299651e-07 -0.0065590825 0 7640700 -0.0065590832 -0.0065590832 2.1154497e-07 -1.1853952e-07 1.5200834e-06 -7.6690894e-07 -0.0065590832 0 7640800 -0.0065590839 -0.0065590839 2.078508e-07 -1.1608599e-07 1.4909214e-06 -7.5128298e-07 -0.0065590839 0 7640900 -0.0065590846 -0.0065590846 2.0423584e-07 -1.1370196e-07 1.4625115e-06 -7.3610204e-07 -0.0065590846 0 7641000 -0.0065590852 -0.0065590852 2.0069859e-07 -1.1138501e-07 1.4348311e-06 -7.2135033e-07 -0.0065590852 0 7641100 -0.0065590859 -0.0065590859 1.9723753e-07 -1.0913281e-07 1.407858e-06 -7.0701261e-07 -0.0065590859 0 7641200 -0.0065590865 -0.0065590865 1.9385115e-07 -1.0694313e-07 1.381571e-06 -6.9307437e-07 -0.0065590865 0 7641300 -0.0065590871 -0.0065590871 1.9053796e-07 -1.0481385e-07 1.3559494e-06 -6.7952165e-07 -0.0065590871 0 7641400 -0.0065590877 -0.0065590877 1.8729644e-07 -1.0274288e-07 1.3309733e-06 -6.663411e-07 -0.0065590877 0 7641500 -0.0065590883 -0.0065590883 1.841251e-07 -1.0072829e-07 1.3066235e-06 -6.535199e-07 -0.0065590883 0 7641600 -0.0065590889 -0.0065590889 1.8102246e-07 -9.876815e-08 1.2828813e-06 -6.4104576e-07 -0.0065590889 0 7641700 -0.0065590895 -0.0065590895 1.7798706e-07 -9.6860674e-08 1.2597288e-06 -6.2890691e-07 -0.0065590895 0 7641800 -0.0065590901 -0.0065590901 1.7501743e-07 -9.5004106e-08 1.2371484e-06 -6.1709202e-07 -0.0065590901 0 7641900 -0.0065590906 -0.0065590906 1.7211216e-07 -9.319675e-08 1.2151234e-06 -6.0559021e-07 -0.0065590906 0 7642000 -0.0065590912 -0.0065590912 1.6926979e-07 -9.1437022e-08 1.1936375e-06 -5.943911e-07 -0.0065590912 0 7642100 -0.0065590917 -0.0065590917 1.6648895e-07 -8.9723354e-08 1.1726748e-06 -5.8348465e-07 -0.0065590917 0 7642200 -0.0065590922 -0.0065590922 1.6376824e-07 -8.805426e-08 1.1522202e-06 -5.7286123e-07 -0.0065590922 0 7642300 -0.0065590927 -0.0065590927 1.6110632e-07 -8.6428298e-08 1.1322589e-06 -5.625116e-07 -0.0065590927 0 7642400 -0.0065590932 -0.0065590932 1.5850183e-07 -8.4844111e-08 1.1127765e-06 -5.5242688e-07 -0.0065590932 0 7642500 -0.0065590937 -0.0065590937 1.5595346e-07 -8.3300337e-08 1.0937592e-06 -5.4259852e-07 -0.0065590937 0 7642600 -0.0065590942 -0.0065590942 1.5345991e-07 -8.1795716e-08 1.0751937e-06 -5.3301831e-07 -0.0065590942 0 7642700 -0.0065590947 -0.0065590947 1.5101991e-07 -8.0329017e-08 1.0570671e-06 -5.2367833e-07 -0.0065590947 0 7642800 -0.0065590952 -0.0065590952 1.4863222e-07 -7.8899052e-08 1.0393667e-06 -5.14571e-07 -0.0065590952 0 7642900 -0.0065590956 -0.0065590956 1.462956e-07 -7.7504678e-08 1.0220805e-06 -5.0568898e-07 -0.0065590956 0 7643000 -0.0065590961 -0.0065590961 1.4400885e-07 -7.6144804e-08 1.0051966e-06 -4.9702523e-07 -0.0065590961 0 7643100 -0.0065590965 -0.0065590965 1.4177081e-07 -7.4818349e-08 9.8870375e-07 -4.8857297e-07 -0.0065590965 0 7643200 -0.0065590969 -0.0065590969 1.395803e-07 -7.3524313e-08 9.7259088e-07 -4.8032567e-07 -0.0065590969 0 7643300 -0.0065590974 -0.0065590974 1.3743621e-07 -7.2261689e-08 9.5684734e-07 -4.7227704e-07 -0.0065590974 0 7643377 -0.0065590977 -0.0065590977 1.3581619e-07 -7.1310282e-08 9.4496997e-07 -4.6621113e-07 -0.0065590977 0 Loop time of 43.5156 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655885014227 -0.00655909769452 -0.00655909769872 Force two-norm initial, final = 4.51238e-05 2.04908e-06 Force max component initial, final = 4.37793e-05 4.93004e-07 Final line search alpha, max atom move = 1 4.93004e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.96 | 38.96 | 38.96 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1949 | 1.1949 | 1.1949 | 0.0 | 2.75 Output | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.05 Modify | 0.067841 | 0.067841 | 0.067841 | 0.0 | 0.16 Other | | 3.269 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7643377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7643377 -0.0065545981 -0.0065545981 0.006011854 -0.0019915951 0.00049333894 0.019533818 -0.0065545981 0 7643400 -0.0065546172 -0.0065546172 0.00022131011 -0.0012741478 -0.00056731411 0.0025053922 -0.0065546172 0 7643500 -0.0065546325 -0.0065546325 7.0122684e-07 -3.4586575e-07 1.1296079e-05 -8.8465327e-06 -0.0065546325 0 7643600 -0.0065546465 -0.0065546465 7.1990204e-07 1.2151331e-06 1.0425312e-05 -9.4807393e-06 -0.0065546465 0 7643700 -0.0065546599 -0.0065546599 7.3904137e-07 1.1937093e-06 1.0111221e-05 -9.087806e-06 -0.0065546599 0 7643800 -0.0065546725 -0.0065546725 7.5496517e-07 1.1692271e-06 9.8108667e-06 -8.7151982e-06 -0.0065546725 0 7643900 -0.0065546845 -0.0065546845 7.6796476e-07 1.1449184e-06 9.5211582e-06 -8.3621823e-06 -0.0065546845 0 7644000 -0.0065546958 -0.0065546958 7.7831097e-07 1.1208302e-06 9.241667e-06 -8.0275642e-06 -0.0065546958 0 7644100 -0.0065547066 -0.0065547066 7.8625246e-07 1.0969962e-06 8.9719912e-06 -7.71023e-06 -0.0065547066 0 7644200 -0.0065547168 -0.0065547168 7.9201743e-07 1.073446e-06 8.7117463e-06 -7.40914e-06 -0.0065547168 0 7644300 -0.0065547266 -0.0065547266 7.9581531e-07 1.0502051e-06 8.4605646e-06 -7.1233237e-06 -0.0065547266 0 7644400 -0.0065547358 -0.0065547358 7.9783817e-07 1.0272954e-06 8.2180939e-06 -6.8518748e-06 -0.0065547358 0 7644500 -0.0065547446 -0.0065547446 7.9826216e-07 1.0047356e-06 7.9839975e-06 -6.5939466e-06 -0.0065547446 0 7644600 -0.006554753 -0.006554753 7.9724881e-07 9.8254161e-07 7.7579527e-06 -6.3487479e-06 -0.006554753 0 7644700 -0.006554761 -0.006554761 7.9494608e-07 9.6072645e-07 7.5396507e-06 -6.1155389e-06 -0.006554761 0 7644800 -0.0065547686 -0.0065547686 7.9148956e-07 9.3930089e-07 7.3287956e-06 -5.8936278e-06 -0.0065547686 0 7644900 -0.0065547758 -0.0065547758 7.8700338e-07 9.1827349e-07 7.1251039e-06 -5.6823672e-06 -0.0065547758 0 7645000 -0.0065547828 -0.0065547828 7.8160114e-07 8.976509e-07 6.928304e-06 -5.4811515e-06 -0.0065547828 0 7645100 -0.0065547894 -0.0065547894 7.7538678e-07 8.7743799e-07 6.7381357e-06 -5.2894133e-06 -0.0065547894 0 7645200 -0.0065547957 -0.0065547957 7.6845532e-07 8.5763811e-07 6.5543492e-06 -5.1066214e-06 -0.0065547957 0 7645300 -0.0065548018 -0.0065548018 7.6089357e-07 8.3825316e-07 6.3767054e-06 -4.9322779e-06 -0.0065548018 0 7645400 -0.0065548076 -0.0065548076 7.5278081e-07 8.1928382e-07 6.2049748e-06 -4.7659162e-06 -0.0065548076 0 7645500 -0.0065548132 -0.0065548132 7.4418937e-07 8.0072961e-07 6.0389373e-06 -4.6070988e-06 -0.0065548132 0 7645600 -0.0065548185 -0.0065548185 7.3518522e-07 7.825891e-07 5.8783816e-06 -4.455415e-06 -0.0065548185 0 7645700 -0.0065548236 -0.0065548236 7.2582845e-07 7.6485997e-07 5.7231052e-06 -4.3104799e-06 -0.0065548236 0 7645800 -0.0065548285 -0.0065548285 7.1617374e-07 7.4753909e-07 5.5729137e-06 -4.1719316e-06 -0.0065548285 0 7645900 -0.0065548332 -0.0065548332 7.0627086e-07 7.3062268e-07 5.4276205e-06 -4.0394306e-06 -0.0065548332 0 7646000 -0.0065548378 -0.0065548378 6.9616495e-07 7.1410634e-07 5.2870462e-06 -3.9126577e-06 -0.0065548378 0 7646100 -0.0065548421 -0.0065548421 6.8589704e-07 6.9798515e-07 5.1510191e-06 -3.7913131e-06 -0.0065548421 0 7646200 -0.0065548463 -0.0065548463 6.7550426e-07 6.8225375e-07 5.0193738e-06 -3.6751148e-06 -0.0065548463 0 7646300 -0.0065548504 -0.0065548504 6.6502023e-07 6.6690637e-07 4.8919518e-06 -3.5637974e-06 -0.0065548504 0 7646400 -0.0065548542 -0.0065548542 6.5447533e-07 6.5193692e-07 4.7686006e-06 -3.4571115e-06 -0.0065548542 0 7646500 -0.006554858 -0.006554858 6.4389694e-07 6.3733903e-07 4.6491738e-06 -3.354822e-06 -0.006554858 0 7646600 -0.0065548616 -0.0065548616 6.3330974e-07 6.231061e-07 4.5335308e-06 -3.2567077e-06 -0.0065548616 0 7646700 -0.0065548651 -0.0065548651 6.227359e-07 6.0923133e-07 4.4215364e-06 -3.16256e-06 -0.0065548651 0 7646800 -0.0065548685 -0.0065548685 6.1219527e-07 5.9570776e-07 4.3130606e-06 -3.0721826e-06 -0.0065548685 0 7646900 -0.0065548718 -0.0065548718 6.0170562e-07 5.8252834e-07 4.2079786e-06 -2.9853901e-06 -0.0065548718 0 7647000 -0.0065548749 -0.0065548749 5.9128282e-07 5.6968592e-07 4.1061704e-06 -2.9020078e-06 -0.0065548749 0 7647100 -0.006554878 -0.006554878 5.8094091e-07 5.5717329e-07 4.0075204e-06 -2.821871e-06 -0.006554878 0 7647200 -0.0065548809 -0.0065548809 5.7069236e-07 5.4498321e-07 3.9119177e-06 -2.7448238e-06 -0.0065548809 0 7647300 -0.0065548838 -0.0065548838 5.6054818e-07 5.3310842e-07 3.8192555e-06 -2.6707194e-06 -0.0065548838 0 7647400 -0.0065548866 -0.0065548866 5.5051799e-07 5.2154167e-07 3.7294312e-06 -2.5994189e-06 -0.0065548866 0 7647500 -0.0065548892 -0.0065548892 5.406102e-07 5.1027576e-07 3.6423459e-06 -2.5307911e-06 -0.0065548892 0 7647600 -0.0065548919 -0.0065548919 5.3083211e-07 4.9930351e-07 3.5579047e-06 -2.4647119e-06 -0.0065548919 0 7647700 -0.0065548944 -0.0065548944 5.2118998e-07 4.886178e-07 3.4760161e-06 -2.4010639e-06 -0.0065548944 0 7647800 -0.0065548968 -0.0065548968 5.1168914e-07 4.7821158e-07 3.396592e-06 -2.3397362e-06 -0.0065548968 0 7647900 -0.0065548992 -0.0065548992 5.0233407e-07 4.6807787e-07 3.3195478e-06 -2.2806235e-06 -0.0065548992 0 7648000 -0.0065549016 -0.0065549016 4.9312849e-07 4.582098e-07 3.2448021e-06 -2.2236264e-06 -0.0065549016 0 7648100 -0.0065549038 -0.0065549038 4.8407541e-07 4.4860058e-07 3.1722762e-06 -2.1686506e-06 -0.0065549038 0 7648200 -0.006554906 -0.006554906 4.751772e-07 4.3924354e-07 3.1018947e-06 -2.1156067e-06 -0.006554906 0 7648300 -0.0065549082 -0.0065549082 4.6643566e-07 4.3013208e-07 3.0335849e-06 -2.0644099e-06 -0.0065549082 0 7648400 -0.0065549102 -0.0065549102 4.5785209e-07 4.2125975e-07 2.9672766e-06 -2.0149801e-06 -0.0065549102 0 7648500 -0.0065549123 -0.0065549123 4.4942728e-07 4.1262022e-07 2.9029024e-06 -1.9672408e-06 -0.0065549123 0 7648600 -0.0065549142 -0.0065549142 4.4116162e-07 4.0420727e-07 2.8403974e-06 -1.9211197e-06 -0.0065549142 0 7648700 -0.0065549162 -0.0065549162 4.3305514e-07 3.960148e-07 2.7796989e-06 -1.8765482e-06 -0.0065549162 0 7648800 -0.0065549181 -0.0065549181 4.2510748e-07 3.8803683e-07 2.7207466e-06 -1.833461e-06 -0.0065549181 0 7648900 -0.0065549199 -0.0065549199 4.1731801e-07 3.8026755e-07 2.6634825e-06 -1.791796e-06 -0.0065549199 0 7649000 -0.0065549217 -0.0065549217 4.0968582e-07 3.727012e-07 2.6078505e-06 -1.7514943e-06 -0.0065549217 0 7649100 -0.0065549234 -0.0065549234 4.0220977e-07 3.6533227e-07 2.5537968e-06 -1.7124997e-06 -0.0065549234 0 7649200 -0.0065549251 -0.0065549251 3.9488845e-07 3.5815524e-07 2.5012692e-06 -1.6747591e-06 -0.0065549251 0 7649300 -0.0065549268 -0.0065549268 3.8772033e-07 3.5116481e-07 2.4502177e-06 -1.6382216e-06 -0.0065549268 0 7649400 -0.0065549284 -0.0065549284 3.8070368e-07 3.443558e-07 2.4005941e-06 -1.6028388e-06 -0.0065549284 0 7649500 -0.00655493 -0.00655493 3.738366e-07 3.3772313e-07 2.3523516e-06 -1.5685649e-06 -0.00655493 0 7649600 -0.0065549316 -0.0065549316 3.6711711e-07 3.3126185e-07 2.3054453e-06 -1.5353558e-06 -0.0065549316 0 7649700 -0.0065549331 -0.0065549331 3.605431e-07 3.2496717e-07 2.259832e-06 -1.5031699e-06 -0.0065549331 0 7649800 -0.0065549346 -0.0065549346 3.5411235e-07 3.1883437e-07 2.21547e-06 -1.4719673e-06 -0.0065549346 0 7649900 -0.0065549361 -0.0065549361 3.4782258e-07 3.1285891e-07 2.1723188e-06 -1.44171e-06 -0.0065549361 0 7650000 -0.0065549375 -0.0065549375 3.4167145e-07 3.0703634e-07 2.1303397e-06 -1.4123617e-06 -0.0065549375 0 7650100 -0.0065549389 -0.0065549389 3.3565655e-07 3.0136232e-07 2.0894952e-06 -1.3838879e-06 -0.0065549389 0 7650200 -0.0065549403 -0.0065549403 3.2977542e-07 2.9583265e-07 2.0497491e-06 -1.3562555e-06 -0.0065549403 0 7650300 -0.0065549416 -0.0065549416 3.2402559e-07 2.9044321e-07 2.0110666e-06 -1.329433e-06 -0.0065549416 0 7650400 -0.006554943 -0.006554943 3.1840456e-07 2.8519006e-07 1.9734139e-06 -1.3033902e-06 -0.006554943 0 7650500 -0.0065549443 -0.0065549443 3.1290979e-07 2.8006928e-07 1.9367585e-06 -1.2780984e-06 -0.0065549443 0 7650600 -0.0065549455 -0.0065549455 3.0753877e-07 2.7507714e-07 1.9010691e-06 -1.25353e-06 -0.0065549455 0 7650700 -0.0065549468 -0.0065549468 3.0228895e-07 2.7020996e-07 1.8663155e-06 -1.2296586e-06 -0.0065549468 0 7650800 -0.006554948 -0.006554948 2.9715782e-07 2.6546421e-07 1.8324684e-06 -1.2064592e-06 -0.006554948 0 7650900 -0.0065549492 -0.0065549492 2.9214283e-07 2.608364e-07 1.7994996e-06 -1.1839075e-06 -0.0065549492 0 7651000 -0.0065549504 -0.0065549504 2.8724148e-07 2.5632319e-07 1.7673819e-06 -1.1619806e-06 -0.0065549504 0 7651100 -0.0065549515 -0.0065549515 2.8245131e-07 2.5192132e-07 1.7360889e-06 -1.1406563e-06 -0.0065549515 0 7651200 -0.0065549527 -0.0065549527 2.7776982e-07 2.4762764e-07 1.7055953e-06 -1.1199134e-06 -0.0065549527 0 7651300 -0.0065549538 -0.0065549538 2.7319458e-07 2.4343907e-07 1.6758765e-06 -1.0997318e-06 -0.0065549538 0 7651400 -0.0065549549 -0.0065549549 2.6872316e-07 2.3935261e-07 1.6469088e-06 -1.0800919e-06 -0.0065549549 0 7651500 -0.006554956 -0.006554956 2.6435319e-07 2.3536538e-07 1.6186694e-06 -1.0609752e-06 -0.006554956 0 7651600 -0.006554957 -0.006554957 2.6008229e-07 2.3147455e-07 1.5911362e-06 -1.0423638e-06 -0.006554957 0 7651700 -0.0065549581 -0.0065549581 2.5590816e-07 2.276774e-07 1.5642877e-06 -1.0242406e-06 -0.0065549581 0 7651800 -0.0065549591 -0.0065549591 2.5182852e-07 2.239713e-07 1.5381034e-06 -1.0065891e-06 -0.0065549591 0 7651900 -0.0065549601 -0.0065549601 2.4784111e-07 2.2035366e-07 1.5125632e-06 -9.8939355e-07 -0.0065549601 0 7652000 -0.0065549611 -0.0065549611 2.4394372e-07 2.1682199e-07 1.487648e-06 -9.726388e-07 -0.0065549611 0 7652100 -0.0065549621 -0.0065549621 2.4013417e-07 2.1337386e-07 1.463339e-06 -9.5631033e-07 -0.0065549621 0 7652200 -0.006554963 -0.006554963 2.3641036e-07 2.1000694e-07 1.4396183e-06 -9.4039416e-07 -0.006554963 0 7652300 -0.006554964 -0.006554964 2.3277017e-07 2.0671894e-07 1.4164684e-06 -9.2487686e-07 -0.006554964 0 7652400 -0.0065549649 -0.0065549649 2.2921157e-07 2.0350765e-07 1.3938726e-06 -9.0974555e-07 -0.0065549649 0 7652500 -0.0065549658 -0.0065549658 2.2573255e-07 2.0037093e-07 1.3718145e-06 -8.9498782e-07 -0.0065549658 0 7652600 -0.0065549667 -0.0065549667 2.2233113e-07 1.973067e-07 1.3502785e-06 -8.8059176e-07 -0.0065549667 0 7652700 -0.0065549676 -0.0065549676 2.190054e-07 1.9431292e-07 1.3292492e-06 -8.6654588e-07 -0.0065549676 0 7652800 -0.0065549685 -0.0065549685 2.1575348e-07 1.9138767e-07 1.3087119e-06 -8.5283916e-07 -0.0065549685 0 7652900 -0.0065549693 -0.0065549693 2.1257351e-07 1.8852903e-07 1.2886525e-06 -8.39461e-07 -0.0065549693 0 7653000 -0.0065549702 -0.0065549702 2.094637e-07 1.8573514e-07 1.2690571e-06 -8.2640118e-07 -0.0065549702 0 7653100 -0.006554971 -0.006554971 2.064223e-07 1.8300425e-07 1.2499125e-06 -8.1364984e-07 -0.006554971 0 7653200 -0.0065549718 -0.0065549718 2.0344758e-07 1.803346e-07 1.2312057e-06 -8.0119751e-07 -0.0065549718 0 7653300 -0.0065549726 -0.0065549726 2.0053787e-07 1.7772452e-07 1.2129242e-06 -7.8903509e-07 -0.0065549726 0 7653377 -0.0065549733 -0.0065549733 1.9834065e-07 1.7575432e-07 1.1991297e-06 -7.7986205e-07 -0.0065549733 0 Loop time of 43.5783 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655459811753 -0.00655497325103 -0.00655497325898 Force two-norm initial, final = 5.33846e-05 2.8197e-06 Force max component initial, final = 5.15994e-05 7.24263e-07 Final line search alpha, max atom move = 1 7.24263e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.162 | 39.162 | 39.162 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0736 | 1.0736 | 1.0736 | 0.0 | 2.46 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.05 Modify | 0.092386 | 0.092386 | 0.092386 | 0.0 | 0.21 Other | | 3.226 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7653377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7653377 -0.0065502819 -0.0065502819 0.0063401113 -0.002482519 0.00075955072 0.020743302 -0.0065502819 0 7653400 -0.0065503036 -0.0065503036 0.00023493061 -0.0014160465 -0.00052882972 0.0026496681 -0.0065503036 0 7653500 -0.0065503214 -0.0065503214 1.0743938e-06 2.2794271e-06 1.2049978e-05 -1.1106224e-05 -0.0065503214 0 7653600 -0.0065503378 -0.0065503378 1.0853502e-06 3.9824207e-06 1.0951046e-05 -1.1677416e-05 -0.0065503378 0 7653700 -0.0065503533 -0.0065503533 1.0972801e-06 3.8751558e-06 1.0617367e-05 -1.1200682e-05 -0.0065503533 0 7653800 -0.0065503681 -0.0065503681 1.105897e-06 3.7675548e-06 1.0298963e-05 -1.0748827e-05 -0.0065503681 0 7653900 -0.006550382 -0.006550382 1.1115262e-06 3.6632845e-06 9.9921029e-06 -1.0320809e-05 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0 7663200 -0.0065507442 -0.0065507442 2.5135374e-07 5.1619571e-07 1.3463329e-06 -1.1084674e-06 -0.0065507442 0 7663300 -0.0065507455 -0.0065507455 2.4780293e-07 5.0899894e-07 1.3275135e-06 -1.0931037e-06 -0.0065507455 0 7663377 -0.0065507464 -0.0065507464 2.4512322e-07 5.0356742e-07 1.3133107e-06 -1.0815085e-06 -0.0065507464 0 Loop time of 43.7376 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655028190528 -0.00655074641091 -0.00655074642306 Force two-norm initial, final = 5.68856e-05 3.48549e-06 Force max component initial, final = 5.48158e-05 8.84117e-07 Final line search alpha, max atom move = 1 8.84117e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.18 | 39.18 | 39.18 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0976 | 1.0976 | 1.0976 | 0.0 | 2.51 Output | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.05 Modify | 0.092313 | 0.092313 | 0.092313 | 0.0 | 0.21 Other | | 3.344 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7663377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663377 -0.0065490359 -0.0065490359 0.0023568635 0.0004477061 -0.0011325072 0.0077553915 -0.0065490359 0 7663400 -0.0065490394 -0.0065490394 8.8209521e-05 -0.0001706974 -0.00055532013 0.0009906461 -0.0065490394 0 7663500 -0.0065490439 -0.0065490439 9.6077817e-07 2.2344384e-06 4.6296076e-06 -3.9817115e-06 -0.0065490439 0 7663600 -0.0065490482 -0.0065490482 9.4127787e-07 1.8893142e-06 5.1647378e-06 -4.2302184e-06 -0.0065490482 0 7663700 -0.0065490523 -0.0065490523 9.2286105e-07 1.8403629e-06 5.0319035e-06 -4.1036833e-06 -0.0065490523 0 7663800 -0.0065490563 -0.0065490563 9.0462121e-07 1.7941227e-06 4.9021384e-06 -3.9823975e-06 -0.0065490563 0 7663900 -0.0065490601 -0.0065490601 8.8658084e-07 1.7493234e-06 4.7766371e-06 -3.866218e-06 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-0.006549212 0 7673200 -0.0065492128 -0.0065492128 1.746468e-07 3.3952752e-07 9.1987466e-07 -7.3546177e-07 -0.0065492128 0 7673300 -0.0065492136 -0.0065492136 1.7260121e-07 3.3575844e-07 9.0968375e-07 -7.2763855e-07 -0.0065492136 0 7673377 -0.0065492143 -0.0065492143 1.7105537e-07 3.3290697e-07 9.019733e-07 -7.2171416e-07 -0.0065492143 0 Loop time of 43.7217 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654903588786 -0.00654921426127 -0.00654921426953 Force two-norm initial, final = 2.18383e-05 2.87471e-06 Force max component initial, final = 2.0503e-05 6.76255e-07 Final line search alpha, max atom move = 1 6.76255e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.045 | 39.045 | 39.045 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0687 | 1.0687 | 1.0687 | 0.0 | 2.44 Output | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.05 Modify | 0.031145 | 0.031145 | 0.031145 | 0.0 | 0.07 Other | | 3.554 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7673377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7673377 -0.0065447486 -0.0065447486 0.0061560499 -0.0029608576 0.00061516389 0.020813843 -0.0065447486 0 7673400 -0.0065447704 -0.0065447704 0.00023033318 -0.0014681907 -0.00050858647 0.0026677767 -0.0065447704 0 7673500 -0.0065447869 -0.0065447869 1.6534406e-06 4.5606132e-06 1.2032348e-05 -1.1632639e-05 -0.0065447869 0 7673600 -0.0065448022 -0.0065448022 1.6426228e-06 6.2490121e-06 1.0842574e-05 -1.2163718e-05 -0.0065448022 0 7673700 -0.0065448166 -0.0065448166 1.6340452e-06 6.0690113e-06 1.0510284e-05 -1.1677159e-05 -0.0065448166 0 7673800 -0.0065448303 -0.0065448303 1.6230612e-06 5.8914266e-06 1.0193529e-05 -1.1215772e-05 -0.0065448303 0 7673900 -0.0065448433 -0.0065448433 1.6099503e-06 5.7199658e-06 9.8883519e-06 -1.0778467e-05 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-1.4671779e-06 -0.0065451847 0 Loop time of 38.4353 on 1 procs for 8764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654474859114 -0.0065451847318 -0.0065451847318 Force two-norm initial, final = 5.71352e-05 4.02411e-06 Force max component initial, final = 5.50352e-05 9.70326e-07 Final line search alpha, max atom move = 0.5 4.85163e-07 Iterations, force evaluations = 8764 8765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.805 | 34.805 | 34.805 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.072 | 1.072 | 1.072 | 0.0 | 2.79 Output | 0.0029206 | 0.0029206 | 0.0029206 | 0.0 | 0.01 Modify | 0.029931 | 0.029931 | 0.029931 | 0.0 | 0.08 Other | | 2.525 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7682141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7682141 -0.0065409211 -0.0065409211 0.0059731722 -0.0024129621 0.00044136151 0.019891117 -0.0065409211 0 7682200 -0.0065409477 -0.0065409477 3.7236858e-06 -0.00010548411 -1.0864405e-05 0.00012751957 -0.0065409477 0 7682300 -0.006540964 -0.006540964 1.9232469e-06 8.2395249e-06 1.0844956e-05 -1.3314741e-05 -0.006540964 0 7682400 -0.0065409795 -0.0065409795 1.9042771e-06 8.1452863e-06 1.0422895e-05 -1.285535e-05 -0.0065409795 0 7682500 -0.0065409942 -0.0065409942 1.8836281e-06 7.9044845e-06 1.0111081e-05 -1.2364681e-05 -0.0065409942 0 7682600 -0.0065410083 -0.0065410083 1.8612746e-06 7.6720215e-06 9.8110536e-06 -1.1899251e-05 -0.0065410083 0 7682700 -0.0065410217 -0.0065410217 1.8374554e-06 7.447908e-06 9.5220071e-06 -1.1457549e-05 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-0.0065414331 0 7692000 -0.0065414351 -0.0065414351 3.2210025e-07 1.1028204e-06 1.4095999e-06 -1.5461195e-06 -0.0065414351 0 7692100 -0.006541437 -0.006541437 3.1750431e-07 1.0887494e-06 1.3916917e-06 -1.5279281e-06 -0.006541437 0 7692141 -0.0065414378 -0.0065414378 3.1565044e-07 1.0830699e-06 1.3844632e-06 -1.5205818e-06 -0.0065414378 0 Loop time of 43.8839 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654092112698 -0.00654143773993 -0.00654143775887 Force two-norm initial, final = 5.46548e-05 4.35199e-06 Force max component initial, final = 5.26178e-05 1.02363e-06 Final line search alpha, max atom move = 1 1.02363e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2534 | 1.2534 | 1.2534 | 0.0 | 2.86 Output | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.05 Modify | 0.051684 | 0.051684 | 0.051684 | 0.0 | 0.12 Other | | 2.872 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7692141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7692141 -0.0065381352 -0.0065381352 0.0046744223 -0.0027809156 0.00059922561 0.016204957 -0.0065381352 0 7692200 -0.0065381543 -0.0065381543 3.497009e-06 -9.9702212e-05 5.9293744e-06 0.00010426386 -0.0065381543 0 7692300 -0.0065381669 -0.0065381669 2.0406597e-06 8.4496614e-06 8.9993762e-06 -1.1327059e-05 -0.0065381669 0 7692400 -0.006538179 -0.006538179 2.0073686e-06 8.3638551e-06 8.6174861e-06 -1.0959235e-05 -0.006538179 0 7692500 -0.0065381905 -0.0065381905 1.9736049e-06 8.1206493e-06 8.3656573e-06 -1.0565492e-05 -0.0065381905 0 7692600 -0.0065382015 -0.0065382015 1.9392949e-06 7.8858225e-06 8.1232936e-06 -1.0191231e-05 -0.0065382015 0 7692700 -0.006538212 -0.006538212 1.904582e-06 7.6594225e-06 7.8896484e-06 -9.8353249e-06 -0.006538212 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1.2644822e-06 -1.5450431e-06 -0.0065385756 0 7702000 -0.0065385775 -0.0065385775 3.1227014e-07 1.2159451e-06 1.2491291e-06 -1.5282638e-06 -0.0065385775 0 7702100 -0.0065385795 -0.0065385795 3.0787269e-07 1.2013394e-06 1.2341087e-06 -1.51183e-06 -0.0065385795 0 7702141 -0.0065385803 -0.0065385803 3.0609895e-07 1.1954423e-06 1.2280442e-06 -1.5051897e-06 -0.0065385803 0 Loop time of 43.7971 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653813518529 -0.00653858025878 -0.0065385802781 Force two-norm initial, final = 4.50758e-05 4.39523e-06 Force max component initial, final = 4.28851e-05 9.83952e-07 Final line search alpha, max atom move = 1 9.83952e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.012 | 1.012 | 1.012 | 0.0 | 2.31 Output | 0.040187 | 0.040187 | 0.040187 | 0.0 | 0.09 Modify | 0.026936 | 0.026936 | 0.026936 | 0.0 | 0.06 Other | | 3.218 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7702141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7702141 -0.0065356986 -0.0065356986 0.0041476476 -0.0020494753 0.00053553868 0.013956879 -0.0065356986 0 7702200 -0.0065357128 -0.0065357128 3.2813786e-06 -7.8531829e-05 -7.5070981e-08 8.8451035e-05 -0.0065357128 0 7702300 -0.0065357224 -0.0065357224 1.9994306e-06 8.0184506e-06 7.3177028e-06 -9.3378617e-06 -0.0065357224 0 7702400 -0.0065357316 -0.0065357316 1.9596447e-06 7.913422e-06 7.0229805e-06 -9.0574684e-06 -0.0065357316 0 7702500 -0.0065357405 -0.0065357405 1.9201489e-06 7.6897826e-06 6.8243523e-06 -8.7536882e-06 -0.0065357405 0 7702600 -0.006535749 -0.006535749 1.8808536e-06 7.4737927e-06 6.6330127e-06 -8.4642445e-06 -0.006535749 0 7702700 -0.0065357571 -0.0065357571 1.8418329e-06 7.2654385e-06 6.4484004e-06 -8.1883402e-06 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-0.0065360163 4.637054e-07 1.8057458e-06 1.5998815e-06 -2.014511e-06 -0.0065360163 0 7709300 -0.0065360186 -0.0065360186 4.5557821e-07 1.7784842e-06 1.5756494e-06 -1.987399e-06 -0.0065360186 0 7709400 -0.006536021 -0.006536021 4.4765765e-07 1.7519105e-06 1.5520295e-06 -1.9609671e-06 -0.006536021 0 7709500 -0.0065360233 -0.0065360233 4.3993784e-07 1.7260035e-06 1.5290027e-06 -1.9351926e-06 -0.0065360233 0 7709600 -0.0065360256 -0.0065360256 4.32413e-07 1.7007421e-06 1.5065504e-06 -1.9100536e-06 -0.0065360256 0 7709700 -0.0065360279 -0.0065360279 4.2507756e-07 1.6761066e-06 1.4846551e-06 -1.885529e-06 -0.0065360279 0 7709800 -0.0065360301 -0.0065360301 4.1792609e-07 1.6520776e-06 1.4632994e-06 -1.8615987e-06 -0.0065360301 0 7709900 -0.0065360324 -0.0065360324 4.1095333e-07 1.6286364e-06 1.4424667e-06 -1.8382432e-06 -0.0065360324 0 7710000 -0.0065360346 -0.0065360346 4.0415414e-07 1.6057651e-06 1.4221412e-06 -1.8154438e-06 -0.0065360346 0 7710100 -0.0065360368 -0.0065360368 3.9752359e-07 1.5834462e-06 1.4023072e-06 -1.7931826e-06 -0.0065360368 0 7710200 -0.006536039 -0.006536039 3.9105684e-07 1.561663e-06 1.3829499e-06 -1.7714424e-06 -0.006536039 0 7710300 -0.0065360411 -0.0065360411 3.8474921e-07 1.5403993e-06 1.3640549e-06 -1.7502066e-06 -0.0065360411 0 7710400 -0.0065360433 -0.0065360433 3.7859616e-07 1.5196395e-06 1.3456082e-06 -1.7294592e-06 -0.0065360433 0 7710500 -0.0065360454 -0.0065360454 3.7259329e-07 1.4993683e-06 1.3275964e-06 -1.7091848e-06 -0.0065360454 0 7710600 -0.0065360475 -0.0065360475 3.6673633e-07 1.4795713e-06 1.3100065e-06 -1.6893688e-06 -0.0065360475 0 7710700 -0.0065360496 -0.0065360496 3.6102112e-07 1.4602342e-06 1.2928259e-06 -1.6699968e-06 -0.0065360496 0 7710800 -0.0065360517 -0.0065360517 3.5544363e-07 1.4413435e-06 1.2760425e-06 -1.6510551e-06 -0.0065360517 0 7710900 -0.0065360538 -0.0065360538 3.4999997e-07 1.422886e-06 1.2596446e-06 -1.6325307e-06 -0.0065360538 0 7711000 -0.0065360558 -0.0065360558 3.4468634e-07 1.404849e-06 1.2436208e-06 -1.6144108e-06 -0.0065360558 0 7711100 -0.0065360579 -0.0065360579 3.3949908e-07 1.3872201e-06 1.2279602e-06 -1.5966831e-06 -0.0065360579 0 7711200 -0.0065360599 -0.0065360599 3.344346e-07 1.3699875e-06 1.2126522e-06 -1.5793359e-06 -0.0065360599 0 7711300 -0.0065360619 -0.0065360619 3.2948946e-07 1.3531396e-06 1.1976865e-06 -1.5623577e-06 -0.0065360619 0 7711400 -0.0065360639 -0.0065360639 3.2466031e-07 1.3366653e-06 1.1830534e-06 -1.5457377e-06 -0.0065360639 0 7711500 -0.0065360659 -0.0065360659 3.1994388e-07 1.3205539e-06 1.1687431e-06 -1.5294653e-06 -0.0065360659 0 7711600 -0.0065360678 -0.0065360678 3.1533703e-07 1.304795e-06 1.1547464e-06 -1.5135303e-06 -0.0065360678 0 7711700 -0.0065360698 -0.0065360698 3.1083669e-07 1.2893785e-06 1.1410545e-06 -1.4979229e-06 -0.0065360698 0 7711800 -0.0065360717 -0.0065360717 3.0643988e-07 1.2742947e-06 1.1276585e-06 -1.4826335e-06 -0.0065360717 0 7711900 -0.0065360737 -0.0065360737 3.0214375e-07 1.2595342e-06 1.1145502e-06 -1.4676531e-06 -0.0065360737 0 7712000 -0.0065360756 -0.0065360756 2.9794549e-07 1.2450878e-06 1.1017215e-06 -1.4529728e-06 -0.0065360756 0 7712100 -0.0065360775 -0.0065360775 2.938424e-07 1.2309469e-06 1.0891644e-06 -1.4385841e-06 -0.0065360775 0 7712141 -0.0065360782 -0.0065360782 2.9218702e-07 1.2252353e-06 1.0840928e-06 -1.4327671e-06 -0.0065360782 0 Loop time of 43.6174 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653569863119 -0.00653607821589 -0.00653607823475 Force two-norm initial, final = 3.87243e-05 4.34335e-06 Force max component initial, final = 3.69487e-05 9.27205e-07 Final line search alpha, max atom move = 1 9.27205e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97065 | 0.97065 | 0.97065 | 0.0 | 2.23 Output | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 0.01 Modify | 0.051556 | 0.051556 | 0.051556 | 0.0 | 0.12 Other | | 3.219 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7712141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7712141 -0.0065335475 -0.0065335475 0.0036992046 -0.0010118882 0.00059399403 0.011515508 -0.0065335475 0 7712200 -0.0065335572 -0.0065335572 2.9184244e-06 -5.4541968e-05 -7.3391296e-06 7.0636371e-05 -0.0065335572 0 7712300 -0.0065335641 -0.0065335641 1.8122205e-06 6.9614154e-06 5.7101122e-06 -7.2348661e-06 -0.0065335641 0 7712400 -0.0065335708 -0.0065335708 1.7722635e-06 6.8499922e-06 5.5052306e-06 -7.0384323e-06 -0.0065335708 0 7712500 -0.0065335773 -0.0065335773 1.7330212e-06 6.6643934e-06 5.3564285e-06 -6.8217584e-06 -0.0065335773 0 7712600 -0.0065335835 -0.0065335835 1.6944017e-06 6.4850328e-06 5.2128916e-06 -6.6147194e-06 -0.0065335835 0 7712700 -0.0065335896 -0.0065335896 1.6564304e-06 6.3118475e-06 5.0742524e-06 -6.4168086e-06 -0.0065335896 0 7712800 -0.0065335954 -0.0065335954 1.6191283e-06 6.1446001e-06 4.9403246e-06 -6.2275397e-06 -0.0065335954 0 7712900 -0.0065336011 -0.0065336011 1.5825125e-06 5.9830629e-06 4.8109305e-06 -6.0464558e-06 -0.0065336011 0 7713000 -0.0065336066 -0.0065336066 1.5465963e-06 5.8270174e-06 4.6858992e-06 -5.8731277e-06 -0.0065336066 0 7713100 -0.0065336119 -0.0065336119 1.5113898e-06 5.6762545e-06 4.5650669e-06 -5.7071519e-06 -0.0065336119 0 7713200 -0.0065336171 -0.0065336171 1.4769003e-06 5.5305735e-06 4.4482765e-06 -5.5481491e-06 -0.0065336171 0 7713300 -0.0065336222 -0.0065336222 1.4431323e-06 5.3897824e-06 4.335377e-06 -5.3957624e-06 -0.0065336222 0 7713400 -0.0065336271 -0.0065336271 1.4100882e-06 5.2536965e-06 4.2262239e-06 -5.2496559e-06 -0.0065336271 0 7713500 -0.0065336318 -0.0065336318 1.377768e-06 5.1221392e-06 4.120678e-06 -5.1095133e-06 -0.0065336318 0 7713600 -0.0065336365 -0.0065336365 1.3461701e-06 4.994941e-06 4.0186059e-06 -4.9750367e-06 -0.0065336365 0 7713700 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1.0685826e-06 3.9299641e-06 3.1631246e-06 -3.8873408e-06 -0.0065336775 0 7714700 -0.0065336812 -0.0065336812 1.0444627e-06 3.841297e-06 3.091831e-06 -3.7997401e-06 -0.0065336812 0 7714800 -0.0065336847 -0.0065336847 1.0209599e-06 3.755415e-06 3.0227672e-06 -3.7153026e-06 -0.0065336847 0 7714900 -0.0065336883 -0.0065336883 9.980619e-07 3.6722181e-06 2.9558536e-06 -3.6338861e-06 -0.0065336883 0 7715000 -0.0065336917 -0.0065336917 9.7575632e-07 3.5916105e-06 2.8910141e-06 -3.5553556e-06 -0.0065336917 0 7715100 -0.0065336951 -0.0065336951 9.540305e-07 3.5134997e-06 2.8281753e-06 -3.4795835e-06 -0.0065336951 0 7715200 -0.0065336985 -0.0065336985 9.3287176e-07 3.4377971e-06 2.7672667e-06 -3.4064485e-06 -0.0065336985 0 7715300 -0.0065337018 -0.0065337018 9.122674e-07 3.3644175e-06 2.7082204e-06 -3.3358357e-06 -0.0065337018 0 7715400 -0.006533705 -0.006533705 8.9220469e-07 3.2932789e-06 2.6509711e-06 -3.2676359e-06 -0.006533705 0 7715500 -0.0065337082 -0.0065337082 8.7267096e-07 3.2243026e-06 2.595456e-06 -3.2017457e-06 -0.0065337082 0 7715600 -0.0065337113 -0.0065337113 8.536536e-07 3.1574126e-06 2.5416148e-06 -3.1380667e-06 -0.0065337113 0 7715700 -0.0065337144 -0.0065337144 8.3514007e-07 3.0925362e-06 2.4893894e-06 -3.0765053e-06 -0.0065337144 0 7715800 -0.0065337175 -0.0065337175 8.1711797e-07 3.0296031e-06 2.4387236e-06 -3.0169728e-06 -0.0065337175 0 7715900 -0.0065337205 -0.0065337205 7.99575e-07 2.9685459e-06 2.3895639e-06 -2.9593848e-06 -0.0065337205 0 7716000 -0.0065337235 -0.0065337235 7.8249904e-07 2.9092998e-06 2.3418583e-06 -2.9036609e-06 -0.0065337235 0 7716100 -0.0065337264 -0.0065337264 7.6587813e-07 2.8518022e-06 2.2955569e-06 -2.8497247e-06 -0.0065337264 0 7716200 -0.0065337293 -0.0065337293 7.4970047e-07 2.7959931e-06 2.2506118e-06 -2.7975035e-06 -0.0065337293 0 7716300 -0.0065337321 -0.0065337321 7.3395447e-07 2.7418146e-06 2.2069766e-06 -2.7469279e-06 -0.0065337321 0 7716400 -0.006533735 -0.006533735 7.186287e-07 2.6892111e-06 2.164607e-06 -2.697932e-06 -0.006533735 0 7716500 -0.0065337378 -0.0065337378 7.0371201e-07 2.638129e-06 2.1234601e-06 -2.650453e-06 -0.0065337378 0 7716600 -0.0065337405 -0.0065337405 6.8919338e-07 2.5885166e-06 2.0834944e-06 -2.6044309e-06 -0.0065337405 0 7716700 -0.0065337432 -0.0065337432 6.7506205e-07 2.5403242e-06 2.0446704e-06 -2.5598085e-06 -0.0065337432 0 7716800 -0.0065337459 -0.0065337459 6.6130748e-07 2.4935041e-06 2.0069497e-06 -2.5165314e-06 -0.0065337459 0 7716900 -0.0065337486 -0.0065337486 6.4791935e-07 2.4480102e-06 1.9702955e-06 -2.4745476e-06 -0.0065337486 0 7717000 -0.0065337512 -0.0065337512 6.3488756e-07 2.403798e-06 1.934672e-06 -2.4338074e-06 -0.0065337512 0 7717100 -0.0065337538 -0.0065337538 6.2220226e-07 2.3608249e-06 1.9000452e-06 -2.3942634e-06 -0.0065337538 0 7717200 -0.0065337564 -0.0065337564 6.0985378e-07 2.3190496e-06 1.8663821e-06 -2.3558704e-06 -0.0065337564 0 7717300 -0.0065337589 -0.0065337589 5.9783274e-07 2.2784325e-06 1.8336507e-06 -2.318585e-06 -0.0065337589 0 7717400 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-0.0065337831 4.9372084e-07 1.928197e-06 1.5513597e-06 -1.9983943e-06 -0.0065337831 0 7718400 -0.0065337854 -0.0065337854 4.8474402e-07 1.8980771e-06 1.5270792e-06 -1.9709242e-06 -0.0065337854 0 7718500 -0.0065337877 -0.0065337877 4.7599881e-07 1.8687374e-06 1.503427e-06 -1.944168e-06 -0.0065337877 0 7718600 -0.00653379 -0.00653379 4.6747855e-07 1.8401533e-06 1.4803836e-06 -1.9181012e-06 -0.00653379 0 7718700 -0.0065337922 -0.0065337922 4.5917679e-07 1.8123008e-06 1.4579296e-06 -1.8927001e-06 -0.0065337922 0 7718800 -0.0065337944 -0.0065337944 4.5108721e-07 1.7851571e-06 1.4360467e-06 -1.8679422e-06 -0.0065337944 0 7718900 -0.0065337966 -0.0065337966 4.4320375e-07 1.7587e-06 1.414717e-06 -1.8438057e-06 -0.0065337966 0 7719000 -0.0065337988 -0.0065337988 4.3552047e-07 1.732908e-06 1.3939232e-06 -1.8202699e-06 -0.0065337988 0 7719100 -0.006533801 -0.006533801 4.2803159e-07 1.7077605e-06 1.3736489e-06 -1.7973147e-06 -0.006533801 0 7719200 -0.0065338031 -0.0065338031 4.2073155e-07 1.6832376e-06 1.3538779e-06 -1.7749208e-06 -0.0065338031 0 7719300 -0.0065338053 -0.0065338053 4.1361491e-07 1.65932e-06 1.3345947e-06 -1.7530699e-06 -0.0065338053 0 7719400 -0.0065338074 -0.0065338074 4.0667641e-07 1.6359891e-06 1.3157844e-06 -1.7317443e-06 -0.0065338074 0 7719500 -0.0065338095 -0.0065338095 3.9991095e-07 1.613227e-06 1.2974326e-06 -1.7109267e-06 -0.0065338095 0 7719600 -0.0065338116 -0.0065338116 3.9331352e-07 1.5910162e-06 1.2795253e-06 -1.690601e-06 -0.0065338116 0 7719700 -0.0065338137 -0.0065338137 3.8687937e-07 1.5693402e-06 1.2620491e-06 -1.6707512e-06 -0.0065338137 0 7719800 -0.0065338157 -0.0065338157 3.8060377e-07 1.5481827e-06 1.2449908e-06 -1.6513623e-06 -0.0065338157 0 7719900 -0.0065338178 -0.0065338178 3.7448222e-07 1.5275282e-06 1.2283381e-06 -1.6324196e-06 -0.0065338178 0 7720000 -0.0065338198 -0.0065338198 3.685103e-07 1.5073614e-06 1.2120786e-06 -1.6139091e-06 -0.0065338198 0 7720100 -0.0065338218 -0.0065338218 3.6268376e-07 1.4876679e-06 1.1962007e-06 -1.5958173e-06 -0.0065338218 0 7720200 -0.0065338238 -0.0065338238 3.5699846e-07 1.4684335e-06 1.180693e-06 -1.5781312e-06 -0.0065338238 0 7720300 -0.0065338258 -0.0065338258 3.5145037e-07 1.4496447e-06 1.1655446e-06 -1.5608382e-06 -0.0065338258 0 7720400 -0.0065338278 -0.0065338278 3.460356e-07 1.4312882e-06 1.1507449e-06 -1.5439264e-06 -0.0065338278 0 7720500 -0.0065338297 -0.0065338297 3.4075038e-07 1.4133515e-06 1.1362836e-06 -1.527384e-06 -0.0065338297 0 7720600 -0.0065338317 -0.0065338317 3.3559103e-07 1.3958221e-06 1.1221509e-06 -1.5111999e-06 -0.0065338317 0 7720700 -0.0065338336 -0.0065338336 3.30554e-07 1.3786882e-06 1.1083371e-06 -1.4953632e-06 -0.0065338336 0 7720800 -0.0065338356 -0.0065338356 3.2563586e-07 1.3619383e-06 1.094833e-06 -1.4798637e-06 -0.0065338356 0 7720900 -0.0065338375 -0.0065338375 3.2083323e-07 1.3455612e-06 1.0816297e-06 -1.4646912e-06 -0.0065338375 0 7721000 -0.0065338394 -0.0065338394 3.161429e-07 1.3295464e-06 1.0687185e-06 -1.4498362e-06 -0.0065338394 0 7721100 -0.0065338412 -0.0065338412 3.115617e-07 1.3138833e-06 1.056091e-06 -1.4352892e-06 -0.0065338412 0 7721200 -0.0065338431 -0.0065338431 3.0708661e-07 1.2985619e-06 1.0437391e-06 -1.4210412e-06 -0.0065338431 0 7721300 -0.006533845 -0.006533845 3.0271463e-07 1.2835725e-06 1.031655e-06 -1.4070836e-06 -0.006533845 0 7721400 -0.0065338468 -0.0065338468 2.9844294e-07 1.2689057e-06 1.0198312e-06 -1.3934081e-06 -0.0065338468 0 7721500 -0.0065338487 -0.0065338487 2.9426872e-07 1.2545524e-06 1.0082602e-06 -1.3800065e-06 -0.0065338487 0 7721600 -0.0065338505 -0.0065338505 2.9018928e-07 1.2405038e-06 9.9693503e-07 -1.366871e-06 -0.0065338505 0 7721700 -0.0065338523 -0.0065338523 2.8620202e-07 1.2267513e-06 9.8584879e-07 -1.3539941e-06 -0.0065338523 0 7721800 -0.0065338541 -0.0065338541 2.8230438e-07 1.2132868e-06 9.7499481e-07 -1.3413685e-06 -0.0065338541 0 7721900 -0.0065338559 -0.0065338559 2.7849391e-07 1.2001022e-06 9.6436668e-07 -1.3289871e-06 -0.0065338559 0 7722000 -0.0065338577 -0.0065338577 2.7476822e-07 1.1871898e-06 9.5395817e-07 -1.3168433e-06 -0.0065338577 0 7722100 -0.0065338595 -0.0065338595 2.7112499e-07 1.1745421e-06 9.4376325e-07 -1.3049304e-06 -0.0065338595 0 7722141 -0.0065338602 -0.0065338602 2.6965458e-07 1.1694314e-06 9.396437e-07 -1.3001114e-06 -0.0065338602 0 Loop time of 43.6663 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065335474948 -0.00653386018285 -0.00653386020049 Force two-norm initial, final = 3.1833e-05 4.2001e-06 Force max component initial, final = 3.04951e-05 8.51931e-07 Final line search alpha, max atom move = 1 8.51931e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1208 | 1.1208 | 1.1208 | 0.0 | 2.57 Output | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.10 Modify | 0.031249 | 0.031249 | 0.031249 | 0.0 | 0.07 Other | | 2.926 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7722141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7722141 -0.006532459 -0.006532459 0.0020661874 -0.0015342088 0.00023144012 0.0075013308 -0.006532459 0 7722200 -0.006532464 -0.006532464 2.0863381e-06 -4.751189e-05 4.6398434e-06 4.9131061e-05 -0.006532464 0 7722300 -0.0065324683 -0.0065324683 1.4243938e-06 5.1516379e-06 3.9841218e-06 -4.8625785e-06 -0.0065324683 0 7722400 -0.0065324725 -0.0065324725 1.3909589e-06 5.1004768e-06 3.8213809e-06 -4.7489809e-06 -0.0065324725 0 7722500 -0.0065324766 -0.0065324766 1.3583506e-06 4.9708614e-06 3.7242228e-06 -4.6200324e-06 -0.0065324766 0 7722600 -0.0065324805 -0.0065324805 1.3264895e-06 4.8453616e-06 3.6304584e-06 -4.4963515e-06 -0.0065324805 0 7722700 -0.0065324844 -0.0065324844 1.2953707e-06 4.7240197e-06 3.5397757e-06 -4.3776832e-06 -0.0065324844 0 7722800 -0.0065324881 -0.0065324881 1.264988e-06 4.6066824e-06 3.4520618e-06 -4.2637801e-06 -0.0065324881 0 7722900 -0.0065324918 -0.0065324918 1.235334e-06 4.4932019e-06 3.3672089e-06 -4.1544089e-06 -0.0065324918 0 7723000 -0.0065324954 -0.0065324954 1.2064001e-06 4.3834366e-06 3.2851132e-06 -4.0493496e-06 -0.0065324954 0 7723100 -0.0065324989 -0.0065324989 1.178177e-06 4.2772502e-06 3.2056751e-06 -3.9483943e-06 -0.0065324989 0 7723200 -0.0065325023 -0.0065325023 1.1506546e-06 4.174512e-06 3.1287987e-06 -3.8513469e-06 -0.0065325023 0 7723300 -0.0065325057 -0.0065325057 1.1238221e-06 4.0750964e-06 3.054392e-06 -3.7580219e-06 -0.0065325057 0 7723400 -0.006532509 -0.006532509 1.0976682e-06 3.9788826e-06 2.9823663e-06 -3.6682443e-06 -0.006532509 0 7723500 -0.0065325122 -0.0065325122 1.072181e-06 3.8857548e-06 2.9126365e-06 -3.5818484e-06 -0.0065325122 0 7723600 -0.0065325153 -0.0065325153 1.0473482e-06 3.7956016e-06 2.8451205e-06 -3.4986775e-06 -0.0065325153 0 7723700 -0.0065325184 -0.0065325184 1.0231574e-06 3.7083158e-06 2.7797398e-06 -3.4185834e-06 -0.0065325184 0 7723800 -0.0065325215 -0.0065325215 9.9959572e-07 3.6237945e-06 2.7164183e-06 -3.3414257e-06 -0.0065325215 0 7723900 -0.0065325245 -0.0065325245 9.7665025e-07 3.541939e-06 2.6550833e-06 -3.2670715e-06 -0.0065325245 0 7724000 -0.0065325274 -0.0065325274 9.5430785e-07 3.462654e-06 2.5956645e-06 -3.1953949e-06 -0.0065325274 0 7724100 -0.0065325303 -0.0065325303 9.3255534e-07 3.3858481e-06 2.5380946e-06 -3.1262766e-06 -0.0065325303 0 7724200 -0.0065325331 -0.0065325331 9.1137947e-07 3.3114335e-06 2.4823084e-06 -3.0596035e-06 -0.0065325331 0 7724300 -0.0065325359 -0.0065325359 8.9076702e-07 3.2393256e-06 2.4282437e-06 -2.9952682e-06 -0.0065325359 0 7724400 -0.0065325387 -0.0065325387 8.7070477e-07 3.1694431e-06 2.3758401e-06 -2.9331689e-06 -0.0065325387 0 7724500 -0.0065325414 -0.0065325414 8.5117957e-07 3.1017078e-06 2.3250399e-06 -2.873209e-06 -0.0065325414 0 7724600 -0.0065325441 -0.0065325441 8.3217837e-07 3.0360444e-06 2.2757873e-06 -2.8152966e-06 -0.0065325441 0 7724700 -0.0065325467 -0.0065325467 8.1368823e-07 2.9723806e-06 2.2280286e-06 -2.7593445e-06 -0.0065325467 0 7724800 -0.0065325493 -0.0065325493 7.9569635e-07 2.9106467e-06 2.1817124e-06 -2.70527e-06 -0.0065325493 0 7724900 -0.0065325519 -0.0065325519 7.7819006e-07 2.8507758e-06 2.1367887e-06 -2.6529943e-06 -0.0065325519 0 7725000 -0.0065325544 -0.0065325544 7.6115689e-07 2.7927032e-06 2.0932098e-06 -2.6024424e-06 -0.0065325544 0 7725100 -0.0065325569 -0.0065325569 7.4458452e-07 2.736367e-06 2.0509296e-06 -2.553543e-06 -0.0065325569 0 7725200 -0.0065325594 -0.0065325594 7.2846086e-07 2.6817074e-06 2.0099037e-06 -2.5062284e-06 -0.0065325594 0 7725300 -0.0065325618 -0.0065325618 7.1277399e-07 2.6286668e-06 1.9700892e-06 -2.460434e-06 -0.0065325618 0 7725400 -0.0065325642 -0.0065325642 6.9751223e-07 2.5771899e-06 1.9314452e-06 -2.4160983e-06 -0.0065325642 0 7725500 -0.0065325666 -0.0065325666 6.8266412e-07 2.5272233e-06 1.8939317e-06 -2.3731627e-06 -0.0065325666 0 7725600 -0.0065325689 -0.0065325689 6.6821841e-07 2.4787158e-06 1.8575108e-06 -2.3315714e-06 -0.0065325689 0 7725700 -0.0065325713 -0.0065325713 6.5416405e-07 2.4316178e-06 1.8221455e-06 -2.2912711e-06 -0.0065325713 0 7725800 -0.0065325736 -0.0065325736 6.404903e-07 2.3858817e-06 1.7878003e-06 -2.2522111e-06 -0.0065325736 0 7725900 -0.0065325759 -0.0065325759 6.2718661e-07 2.3414616e-06 1.7544411e-06 -2.2143429e-06 -0.0065325759 0 7726000 -0.0065325781 -0.0065325781 6.1424265e-07 2.2983134e-06 1.722035e-06 -2.1776204e-06 -0.0065325781 0 7726100 -0.0065325804 -0.0065325804 6.0164838e-07 2.2563945e-06 1.6905501e-06 -2.1419995e-06 -0.0065325804 0 7726200 -0.0065325826 -0.0065325826 5.8939393e-07 2.2156638e-06 1.6599559e-06 -2.1074379e-06 -0.0065325826 0 7726300 -0.0065325848 -0.0065325848 5.7746972e-07 2.1760817e-06 1.630223e-06 -2.0738955e-06 -0.0065325848 0 7726400 -0.0065325869 -0.0065325869 5.6586639e-07 2.1376103e-06 1.6013227e-06 -2.0413339e-06 -0.0065325869 0 7726500 -0.0065325891 -0.0065325891 5.5457481e-07 2.1002128e-06 1.5732278e-06 -2.0097162e-06 -0.0065325891 0 7726600 -0.0065325912 -0.0065325912 5.4358609e-07 2.0638537e-06 1.5459119e-06 -1.9790073e-06 -0.0065325912 0 7726700 -0.0065325933 -0.0065325933 5.3289155e-07 2.028499e-06 1.5193493e-06 -1.9491736e-06 -0.0065325933 0 7726800 -0.0065325954 -0.0065325954 5.2248277e-07 1.9941157e-06 1.4935156e-06 -1.920183e-06 -0.0065325954 0 7726900 -0.0065325975 -0.0065325975 5.1235151e-07 1.9606723e-06 1.468387e-06 -1.8920048e-06 -0.0065325975 0 7727000 -0.0065325996 -0.0065325996 5.0248979e-07 1.928138e-06 1.4439408e-06 -1.8646094e-06 -0.0065325996 0 7727100 -0.0065326016 -0.0065326016 4.9288982e-07 1.8964834e-06 1.4201547e-06 -1.8379686e-06 -0.0065326016 0 7727200 -0.0065326036 -0.0065326036 4.8354404e-07 1.86568e-06 1.3970076e-06 -1.8120555e-06 -0.0065326036 0 7727300 -0.0065326057 -0.0065326057 4.744451e-07 1.8357005e-06 1.374479e-06 -1.7868442e-06 -0.0065326057 0 7727400 -0.0065326077 -0.0065326077 4.6558582e-07 1.8065183e-06 1.352549e-06 -1.7623099e-06 -0.0065326077 0 7727500 -0.0065326096 -0.0065326096 4.5695927e-07 1.778108e-06 1.3311986e-06 -1.7384288e-06 -0.0065326096 0 7727600 -0.0065326116 -0.0065326116 4.4855869e-07 1.7504449e-06 1.3104092e-06 -1.7151781e-06 -0.0065326116 0 7727700 -0.0065326136 -0.0065326136 4.403775e-07 1.7235052e-06 1.2901632e-06 -1.692536e-06 -0.0065326136 0 7727800 -0.0065326155 -0.0065326155 4.3240933e-07 1.6972661e-06 1.2704434e-06 -1.6704815e-06 -0.0065326155 0 7727900 -0.0065326174 -0.0065326174 4.24648e-07 1.6717054e-06 1.2512331e-06 -1.6489945e-06 -0.0065326174 0 7728000 -0.0065326193 -0.0065326193 4.1708749e-07 1.6468018e-06 1.2325164e-06 -1.6280557e-06 -0.0065326193 0 7728100 -0.0065326212 -0.0065326212 4.0972196e-07 1.6225346e-06 1.2142779e-06 -1.6076465e-06 -0.0065326212 0 7728200 -0.0065326231 -0.0065326231 4.0254572e-07 1.5988839e-06 1.1965025e-06 -1.5877493e-06 -0.0065326231 0 7728300 -0.006532625 -0.006532625 3.9555332e-07 1.5758306e-06 1.1791761e-06 -1.5683467e-06 -0.006532625 0 7728400 -0.0065326268 -0.0065326268 3.8873936e-07 1.5533561e-06 1.1622845e-06 -1.5494225e-06 -0.0065326268 0 7728500 -0.0065326287 -0.0065326287 3.8209871e-07 1.5314425e-06 1.1458145e-06 -1.5309608e-06 -0.0065326287 0 7728600 -0.0065326305 -0.0065326305 3.7562631e-07 1.5100725e-06 1.129753e-06 -1.5129466e-06 -0.0065326305 0 7728700 -0.0065326323 -0.0065326323 3.6931729e-07 1.4892294e-06 1.1140876e-06 -1.4953651e-06 -0.0065326323 0 7728800 -0.0065326341 -0.0065326341 3.6316692e-07 1.4688971e-06 1.0988061e-06 -1.4782024e-06 -0.0065326341 0 7728900 -0.0065326359 -0.0065326359 3.571706e-07 1.44906e-06 1.0838968e-06 -1.461445e-06 -0.0065326359 0 7729000 -0.0065326377 -0.0065326377 3.5132389e-07 1.4297031e-06 1.0693485e-06 -1.4450799e-06 -0.0065326377 0 7729100 -0.0065326395 -0.0065326395 3.4562247e-07 1.4108118e-06 1.0551503e-06 -1.4290947e-06 -0.0065326395 0 7729200 -0.0065326412 -0.0065326412 3.4006214e-07 1.3923721e-06 1.0412916e-06 -1.4134772e-06 -0.0065326412 0 7729300 -0.006532643 -0.006532643 3.3463884e-07 1.3743704e-06 1.0277622e-06 -1.3982161e-06 -0.006532643 0 7729400 -0.0065326447 -0.0065326447 3.2934863e-07 1.3567936e-06 1.0145523e-06 -1.3833e-06 -0.0065326447 0 7729500 -0.0065326465 -0.0065326465 3.241877e-07 1.3396291e-06 1.0016523e-06 -1.3687183e-06 -0.0065326465 0 7729600 -0.0065326482 -0.0065326482 3.1915233e-07 1.3228645e-06 9.8905317e-07 -1.3544607e-06 -0.0065326482 0 7729700 -0.0065326499 -0.0065326499 3.1423893e-07 1.3064881e-06 9.7674589e-07 -1.3405172e-06 -0.0065326499 0 7729800 -0.0065326516 -0.0065326516 3.0944402e-07 1.2904884e-06 9.6472192e-07 -1.3268782e-06 -0.0065326516 0 7729900 -0.0065326533 -0.0065326533 3.0476423e-07 1.2748543e-06 9.5297293e-07 -1.3135346e-06 -0.0065326533 0 7730000 -0.006532655 -0.006532655 3.0019626e-07 1.2595752e-06 9.4149088e-07 -1.3004773e-06 -0.006532655 0 7730100 -0.0065326566 -0.0065326566 2.9573696e-07 1.2446406e-06 9.3026802e-07 -1.2876978e-06 -0.0065326566 0 7730200 -0.0065326583 -0.0065326583 2.9138324e-07 1.2300407e-06 9.1929682e-07 -1.2751878e-06 -0.0065326583 0 7730300 -0.0065326599 -0.0065326599 2.8713211e-07 1.2157656e-06 9.0857001e-07 -1.2629393e-06 -0.0065326599 0 7730400 -0.0065326616 -0.0065326616 2.8298068e-07 1.2018061e-06 8.9808057e-07 -1.2509446e-06 -0.0065326616 0 7730500 -0.0065326632 -0.0065326632 2.7892615e-07 1.1881531e-06 8.8782169e-07 -1.2391963e-06 -0.0065326632 0 7730600 -0.0065326648 -0.0065326648 2.7496579e-07 1.1747979e-06 8.7778679e-07 -1.2276873e-06 -0.0065326648 0 7730700 -0.0065326665 -0.0065326665 2.7109695e-07 1.1617319e-06 8.679695e-07 -1.2164105e-06 -0.0065326665 0 7730800 -0.0065326681 -0.0065326681 2.673171e-07 1.148947e-06 8.5836367e-07 -1.2053593e-06 -0.0065326681 0 7730900 -0.0065326697 -0.0065326697 2.6362373e-07 1.1364352e-06 8.4896333e-07 -1.1945273e-06 -0.0065326697 0 7731000 -0.0065326713 -0.0065326713 2.6001446e-07 1.1241889e-06 8.3976271e-07 -1.1839082e-06 -0.0065326713 0 7731100 -0.0065326728 -0.0065326728 2.5648694e-07 1.1122006e-06 8.3075622e-07 -1.173496e-06 -0.0065326728 0 7731200 -0.0065326744 -0.0065326744 2.5303892e-07 1.1004632e-06 8.2193846e-07 -1.1632849e-06 -0.0065326744 0 7731300 -0.006532676 -0.006532676 2.496682e-07 1.0889697e-06 8.1330419e-07 -1.1532693e-06 -0.006532676 0 7731400 -0.0065326775 -0.0065326775 2.4637266e-07 1.0777133e-06 8.0484836e-07 -1.1434437e-06 -0.0065326775 0 7731500 -0.0065326791 -0.0065326791 2.4315023e-07 1.0666875e-06 7.9656604e-07 -1.1338028e-06 -0.0065326791 0 7731600 -0.0065326806 -0.0065326806 2.3999891e-07 1.055886e-06 7.8845249e-07 -1.1243418e-06 -0.0065326806 0 7731700 -0.0065326822 -0.0065326822 2.3691676e-07 1.0453027e-06 7.8050311e-07 -1.1150555e-06 -0.0065326822 0 7731800 -0.0065326837 -0.0065326837 2.3390191e-07 1.0349316e-06 7.7271343e-07 -1.1059393e-06 -0.0065326837 0 7731900 -0.0065326852 -0.0065326852 2.3095253e-07 1.0247671e-06 7.6507915e-07 -1.0969886e-06 -0.0065326852 0 7732000 -0.0065326867 -0.0065326867 2.2806684e-07 1.0148035e-06 7.5759608e-07 -1.088199e-06 -0.0065326867 0 7732100 -0.0065326882 -0.0065326882 2.2524315e-07 1.0050354e-06 7.5026018e-07 -1.0795662e-06 -0.0065326882 0 7732141 -0.0065326888 -0.0065326888 2.2410296e-07 1.0010858e-06 7.4729407e-07 -1.076071e-06 -0.0065326888 0 Loop time of 43.9841 on 1 procs for 10000 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653245895303 -0.00653268882909 -0.00653268884407 Force two-norm initial, final = 2.1371e-05 3.86987e-06 Force max component initial, final = 1.98704e-05 7.39263e-07 Final line search alpha, max atom move = 1 7.39263e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.763 | 39.763 | 39.763 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0771 | 1.0771 | 1.0771 | 0.0 | 2.45 Output | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.05 Modify | 0.031178 | 0.031178 | 0.031178 | 0.0 | 0.07 Other | | 3.089 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7732141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7732141 -0.0065318192 -0.0065318192 0.0012953473 -0.00072203013 0.00018143526 0.0044266367 -0.0065318192 0 7732200 -0.0065318216 -0.0065318216 1.3680796e-06 -2.5217176e-05 1.0452536e-06 2.8276161e-05 -0.0065318216 0 7732300 -0.0065318241 -0.0065318241 9.6558318e-07 3.355839e-06 2.4817656e-06 -2.9408551e-06 -0.0065318241 0 7732400 -0.0065318265 -0.0065318265 9.4273765e-07 3.3194497e-06 2.3934753e-06 -2.8847121e-06 -0.0065318265 0 7732500 -0.006531829 -0.006531829 9.2053613e-07 3.2426474e-06 2.337944e-06 -2.818983e-06 -0.006531829 0 7732600 -0.0065318313 -0.0065318313 8.9892654e-07 3.1681807e-06 2.2842601e-06 -2.7556611e-06 -0.0065318313 0 7732700 -0.0065318337 -0.0065318337 8.7789575e-07 3.0960666e-06 2.2322629e-06 -2.6946423e-06 -0.0065318337 0 7732800 -0.006531836 -0.006531836 8.5743058e-07 3.0262223e-06 2.1818934e-06 -2.635824e-06 -0.006531836 0 7732900 -0.0065318382 -0.0065318382 8.3751788e-07 2.9585677e-06 2.1330947e-06 -2.5791088e-06 -0.0065318382 0 7733000 -0.0065318405 -0.0065318405 8.1814452e-07 2.8930259e-06 2.0858122e-06 -2.5244045e-06 -0.0065318405 0 7733100 -0.0065318427 -0.0065318427 7.992975e-07 2.8295227e-06 2.0399932e-06 -2.4716234e-06 -0.0065318427 0 7733200 -0.0065318448 -0.0065318448 7.8096385e-07 2.767987e-06 1.995587e-06 -2.4206824e-06 -0.0065318448 0 7733300 -0.006531847 -0.006531847 7.6313077e-07 2.70835e-06 1.9525449e-06 -2.3715025e-06 -0.006531847 0 7733400 -0.0065318491 -0.0065318491 7.457856e-07 2.6505457e-06 1.9108197e-06 -2.3240086e-06 -0.0065318491 0 7733500 -0.0065318511 -0.0065318511 7.2891581e-07 2.5945105e-06 1.8703662e-06 -2.2781293e-06 -0.0065318511 0 7733600 -0.0065318532 -0.0065318532 7.1250906e-07 2.5401832e-06 1.8311408e-06 -2.2337968e-06 -0.0065318532 0 7733700 -0.0065318552 -0.0065318552 6.9655321e-07 2.4875049e-06 1.7931013e-06 -2.1909466e-06 -0.0065318552 0 7733800 -0.0065318572 -0.0065318572 6.8103628e-07 2.4364187e-06 1.7562073e-06 -2.1495172e-06 -0.0065318572 0 7733900 -0.0065318592 -0.0065318592 6.6594655e-07 2.3868701e-06 1.7204198e-06 -2.1094502e-06 -0.0065318592 0 7734000 -0.0065318612 -0.0065318612 6.5127246e-07 2.3388063e-06 1.6857011e-06 -2.07069e-06 -0.0065318612 0 7734100 -0.0065318631 -0.0065318631 6.3700271e-07 2.2921768e-06 1.652015e-06 -2.0331836e-06 -0.0065318631 0 7734200 -0.006531865 -0.006531865 6.2312621e-07 2.2469325e-06 1.6193265e-06 -1.9968804e-06 -0.006531865 0 7734300 -0.0065318669 -0.0065318669 6.0963209e-07 2.2030265e-06 1.5876021e-06 -1.9617323e-06 -0.0065318669 0 7734400 -0.0065318688 -0.0065318688 5.9650974e-07 2.1604134e-06 1.5568092e-06 -1.9276934e-06 -0.0065318688 0 7734500 -0.0065318707 -0.0065318707 5.8374875e-07 2.1190496e-06 1.5269165e-06 -1.8947199e-06 -0.0065318707 0 7734600 -0.0065318725 -0.0065318725 5.7133898e-07 2.078893e-06 1.497894e-06 -1.8627701e-06 -0.0065318725 0 7734700 -0.0065318743 -0.0065318743 5.592705e-07 2.0399029e-06 1.4697126e-06 -1.831804e-06 -0.0065318743 0 7734800 -0.0065318762 -0.0065318762 5.4753363e-07 2.0020404e-06 1.4423441e-06 -1.8017836e-06 -0.0065318762 0 7734900 -0.0065318779 -0.0065318779 5.3611892e-07 1.9652676e-06 1.4157617e-06 -1.7726726e-06 -0.0065318779 0 7735000 -0.0065318797 -0.0065318797 5.2501715e-07 1.9295485e-06 1.3899392e-06 -1.7444362e-06 -0.0065318797 0 7735100 -0.0065318815 -0.0065318815 5.1421934e-07 1.8948478e-06 1.3648515e-06 -1.7170413e-06 -0.0065318815 0 7735200 -0.0065318832 -0.0065318832 5.0371674e-07 1.8611318e-06 1.3404744e-06 -1.690456e-06 -0.0065318832 0 7735300 -0.006531885 -0.006531885 4.9350081e-07 1.8283681e-06 1.3167845e-06 -1.6646502e-06 -0.006531885 0 7735400 -0.0065318867 -0.0065318867 4.8356326e-07 1.7965252e-06 1.2937593e-06 -1.6395948e-06 -0.0065318867 0 7735500 -0.0065318884 -0.0065318884 4.73896e-07 1.7655729e-06 1.271377e-06 -1.615262e-06 -0.0065318884 0 7735600 -0.0065318901 -0.0065318901 4.6449117e-07 1.735482e-06 1.2496167e-06 -1.5916252e-06 -0.0065318901 0 7735700 -0.0065318918 -0.0065318918 4.5534111e-07 1.7062243e-06 1.2284581e-06 -1.5686591e-06 -0.0065318918 0 7735800 -0.0065318934 -0.0065318934 4.4643839e-07 1.6777728e-06 1.2078817e-06 -1.5463393e-06 -0.0065318934 0 7735900 -0.0065318951 -0.0065318951 4.3777577e-07 1.6501012e-06 1.1878686e-06 -1.5246425e-06 -0.0065318951 0 7736000 -0.0065318968 -0.0065318968 4.2934622e-07 1.6231842e-06 1.1684007e-06 -1.5035463e-06 -0.0065318968 0 7736100 -0.0065318984 -0.0065318984 4.2114291e-07 1.5969975e-06 1.1494605e-06 -1.4830293e-06 -0.0065318984 0 7736200 -0.0065319 -0.0065319 4.1315918e-07 1.5715177e-06 1.1310309e-06 -1.463071e-06 -0.0065319 0 7736300 -0.0065319016 -0.0065319016 4.053886e-07 1.5467219e-06 1.1130957e-06 -1.4436518e-06 -0.0065319016 0 7736400 -0.0065319032 -0.0065319032 3.978249e-07 1.5225883e-06 1.0956391e-06 -1.4247527e-06 -0.0065319032 0 7736500 -0.0065319048 -0.0065319048 3.9046201e-07 1.4990957e-06 1.0786459e-06 -1.4063556e-06 -0.0065319048 0 7736600 -0.0065319064 -0.0065319064 3.83294e-07 1.4762239e-06 1.0621013e-06 -1.3884433e-06 -0.0065319064 0 7736700 -0.006531908 -0.006531908 3.7631514e-07 1.453953e-06 1.0459913e-06 -1.3709989e-06 -0.006531908 0 7736800 -0.0065319095 -0.0065319095 3.6951988e-07 1.4322642e-06 1.030302e-06 -1.3540066e-06 -0.0065319095 0 7736900 -0.0065319111 -0.0065319111 3.629028e-07 1.4111389e-06 1.0150203e-06 -1.3374509e-06 -0.0065319111 0 7737000 -0.0065319126 -0.0065319126 3.5645868e-07 1.3905597e-06 1.0001334e-06 -1.321317e-06 -0.0065319126 0 7737100 -0.0065319142 -0.0065319142 3.5018242e-07 1.3705092e-06 9.8562899e-07 -1.3055909e-06 -0.0065319142 0 7737200 -0.0065319157 -0.0065319157 3.4406909e-07 1.350971e-06 9.714951e-07 -1.2902589e-06 -0.0065319157 0 7737300 -0.0065319172 -0.0065319172 3.3811391e-07 1.3319293e-06 9.5772025e-07 -1.2753078e-06 -0.0065319172 0 7737400 -0.0065319187 -0.0065319187 3.3231222e-07 1.3133685e-06 9.4429332e-07 -1.2607252e-06 -0.0065319187 0 7737500 -0.0065319202 -0.0065319202 3.2665953e-07 1.2952738e-06 9.312036e-07 -1.2464988e-06 -0.0065319202 0 7737600 -0.0065319217 -0.0065319217 3.2115148e-07 1.2776308e-06 9.184407e-07 -1.2326171e-06 -0.0065319217 0 7737700 -0.0065319232 -0.0065319232 3.1578382e-07 1.2604257e-06 9.0599461e-07 -1.2190689e-06 -0.0065319232 0 7737800 -0.0065319247 -0.0065319247 3.1055246e-07 1.2436451e-06 8.9385563e-07 -1.2058433e-06 -0.0065319247 0 7737900 -0.0065319261 -0.0065319261 3.0545341e-07 1.2272759e-06 8.8201444e-07 -1.1929301e-06 -0.0065319261 0 7738000 -0.0065319276 -0.0065319276 3.0048279e-07 1.2113057e-06 8.7046195e-07 -1.1803193e-06 -0.0065319276 0 7738100 -0.006531929 -0.006531929 2.9563691e-07 1.1957224e-06 8.5918948e-07 -1.1680012e-06 -0.006531929 0 7738200 -0.0065319305 -0.0065319305 2.9091208e-07 1.1805143e-06 8.4818854e-07 -1.1559666e-06 -0.0065319305 0 7738300 -0.0065319319 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2.4959992e-07 1.0467604e-06 7.5144621e-07 -1.0494068e-06 -0.0065319445 0 7739300 -0.0065319459 -0.0065319459 2.4599689e-07 1.0350106e-06 7.42949e-07 -1.0399689e-06 -0.0065319459 0 7739400 -0.0065319473 -0.0065319473 2.4247915e-07 1.0235227e-06 7.3464139e-07 -1.0307267e-06 -0.0065319473 0 7739500 -0.0065319486 -0.0065319486 2.3904429e-07 1.0122891e-06 7.2651795e-07 -1.0216742e-06 -0.0065319486 0 7739600 -0.00653195 -0.00653195 2.3568996e-07 1.0013025e-06 7.1857337e-07 -1.012806e-06 -0.00653195 0 7739700 -0.0065319513 -0.0065319513 2.3241386e-07 9.9055582e-07 7.1080252e-07 -1.0041168e-06 -0.0065319513 0 7739800 -0.0065319526 -0.0065319526 2.2921382e-07 9.8004222e-07 7.032005e-07 -9.9560126e-07 -0.0065319526 0 7739900 -0.006531954 -0.006531954 2.2608768e-07 9.6975507e-07 6.9576248e-07 -9.8725451e-07 -0.006531954 0 7740000 -0.0065319553 -0.0065319553 2.2303337e-07 9.5968796e-07 6.8848385e-07 -9.7907171e-07 -0.0065319553 0 7740100 -0.0065319566 -0.0065319566 2.2004888e-07 9.4983471e-07 6.813601e-07 -9.7104817e-07 -0.0065319566 0 7740200 -0.0065319579 -0.0065319579 2.1713226e-07 9.4018932e-07 6.7438691e-07 -9.6317943e-07 -0.0065319579 0 7740300 -0.0065319592 -0.0065319592 2.1428163e-07 9.3074596e-07 6.6756005e-07 -9.5546111e-07 -0.0065319592 0 7740400 -0.0065319605 -0.0065319605 2.1149516e-07 9.2149902e-07 6.6087548e-07 -9.4788902e-07 -0.0065319605 0 7740500 -0.0065319618 -0.0065319618 2.0877107e-07 9.1244306e-07 6.5432923e-07 -9.4045909e-07 -0.0065319618 0 7740600 -0.0065319631 -0.0065319631 2.0610763e-07 9.0357279e-07 6.4791749e-07 -9.3316739e-07 -0.0065319631 0 7740700 -0.0065319644 -0.0065319644 2.0350319e-07 8.9488311e-07 6.4163658e-07 -9.2601012e-07 -0.0065319644 0 7740800 -0.0065319657 -0.0065319657 2.0095611e-07 8.8636907e-07 6.354829e-07 -9.1898365e-07 -0.0065319657 0 7740900 -0.006531967 -0.006531967 1.9846483e-07 8.7802589e-07 6.2945297e-07 -9.1208437e-07 -0.006531967 0 7741000 -0.0065319682 -0.0065319682 1.9602785e-07 8.6984893e-07 6.2354348e-07 -9.0530886e-07 -0.0065319682 0 7741100 -0.0065319695 -0.0065319695 1.9364365e-07 8.6183367e-07 6.1775111e-07 -8.9865383e-07 -0.0065319695 0 7741200 -0.0065319707 -0.0065319707 1.9131083e-07 8.5397577e-07 6.1207275e-07 -8.9211605e-07 -0.0065319707 0 7741300 -0.006531972 -0.006531972 1.8902799e-07 8.4627101e-07 6.0650533e-07 -8.8569236e-07 -0.006531972 0 7741400 -0.0065319732 -0.0065319732 1.867938e-07 8.3871531e-07 6.0104589e-07 -8.7937981e-07 -0.0065319732 0 7741500 -0.0065319745 -0.0065319745 1.8460694e-07 8.313047e-07 5.9569157e-07 -8.7317546e-07 -0.0065319745 0 7741600 -0.0065319757 -0.0065319757 1.8246615e-07 8.2403535e-07 5.9043959e-07 -8.6707648e-07 -0.0065319757 0 7741700 -0.006531977 -0.006531977 1.8037019e-07 8.169035e-07 5.8528722e-07 -8.6108015e-07 -0.006531977 0 7741800 -0.0065319782 -0.0065319782 1.7831788e-07 8.0990559e-07 5.8023188e-07 -8.5518382e-07 -0.0065319782 0 7741900 -0.0065319794 -0.0065319794 1.7630806e-07 8.0303808e-07 5.7527102e-07 -8.4938494e-07 -0.0065319794 0 7742000 -0.0065319806 -0.0065319806 1.7433961e-07 7.9629762e-07 5.704022e-07 -8.43681e-07 -0.0065319806 0 7742100 -0.0065319818 -0.0065319818 1.7241143e-07 7.8968089e-07 5.6562303e-07 -8.3806961e-07 -0.0065319818 0 7742141 -0.0065319823 -0.0065319823 1.7163228e-07 7.8700306e-07 5.6368895e-07 -8.3579516e-07 -0.0065319823 0 Loop time of 43.6787 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653181922031 -0.0065319823147 -0.00653198232678 Force two-norm initial, final = 1.29334e-05 3.47557e-06 Force max component initial, final = 1.17278e-05 6.48983e-07 Final line search alpha, max atom move = 1 6.48983e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.657 | 39.657 | 39.657 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0439 | 1.0439 | 1.0439 | 0.0 | 2.39 Output | 0.0033791 | 0.0033791 | 0.0033791 | 0.0 | 0.01 Modify | 0.051525 | 0.051525 | 0.051525 | 0.0 | 0.12 Other | | 2.923 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7742141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7742141 -0.0065317192 -0.0065317192 0.00039478453 -0.00022861666 6.8031132e-05 0.0013449391 -0.0065317192 0 7742200 -0.0065317201 -0.0065317201 5.3414165e-07 -7.5608347e-06 9.6733677e-07 8.1959229e-06 -0.0065317201 0 7742300 -0.0065317214 -0.0065317214 4.114831e-07 1.4811693e-06 1.0740911e-06 -1.3208111e-06 -0.0065317214 0 7742400 -0.0065317228 -0.0065317228 4.0290057e-07 1.4687457e-06 1.0447663e-06 -1.3048103e-06 -0.0065317228 0 7742500 -0.0065317242 -0.0065317242 3.9456986e-07 1.4430515e-06 1.0263411e-06 -1.285683e-06 -0.0065317242 0 7742600 -0.0065317255 -0.0065317255 3.8647326e-07 1.4180611e-06 1.0084758e-06 -1.2671171e-06 -0.0065317255 0 7742700 -0.0065317268 -0.0065317268 3.7860378e-07 1.3937843e-06 9.9112013e-07 -1.2490931e-06 -0.0065317268 0 7742800 -0.0065317281 -0.0065317281 3.7095463e-07 1.3701978e-06 9.7425724e-07 -1.2315911e-06 -0.0065317281 0 7742900 -0.0065317295 -0.0065317295 3.6351922e-07 1.3472786e-06 9.5787097e-07 -1.2145919e-06 -0.0065317295 0 7743000 -0.0065317308 -0.0065317308 3.5629112e-07 1.325005e-06 9.419457e-07 -1.1980773e-06 -0.0065317308 0 7743100 -0.0065317321 -0.0065317321 3.4926412e-07 1.3033557e-06 9.2646638e-07 -1.1820297e-06 -0.0065317321 0 7743200 -0.0065317334 -0.0065317334 3.4243214e-07 1.2823103e-06 9.1141845e-07 -1.1664323e-06 -0.0065317334 0 7743300 -0.0065317346 -0.0065317346 3.3578935e-07 1.2618491e-06 8.9678794e-07 -1.151269e-06 -0.0065317346 0 7743400 -0.0065317359 -0.0065317359 3.2933003e-07 1.2419531e-06 8.8256126e-07 -1.1365243e-06 -0.0065317359 0 7743500 -0.0065317372 -0.0065317372 3.2304864e-07 1.222604e-06 8.6872537e-07 -1.1221835e-06 -0.0065317372 0 7743600 -0.0065317385 -0.0065317385 3.1693983e-07 1.203784e-06 8.5526766e-07 -1.1082322e-06 -0.0065317385 0 7743700 -0.0065317397 -0.0065317397 3.1099838e-07 1.1854762e-06 8.4217594e-07 -1.094657e-06 -0.0065317397 0 7743800 -0.006531741 -0.006531741 3.0521925e-07 1.1676639e-06 8.2943848e-07 -1.0814446e-06 -0.006531741 0 7743900 -0.0065317422 -0.0065317422 2.9959752e-07 1.1503313e-06 8.170439e-07 -1.0685826e-06 -0.0065317422 0 7744000 -0.0065317435 -0.0065317435 2.9412847e-07 1.1334629e-06 8.0498127e-07 -1.0560588e-06 -0.0065317435 0 7744100 -0.0065317447 -0.0065317447 2.8880747e-07 1.1170441e-06 7.9324001e-07 -1.0438616e-06 -0.0065317447 0 7744200 -0.0065317459 -0.0065317459 2.8363006e-07 1.1010604e-06 7.818099e-07 -1.0319801e-06 -0.0065317459 0 7744300 -0.0065317471 -0.0065317471 2.785919e-07 1.0854979e-06 7.7068106e-07 -1.0204033e-06 -0.0065317471 0 7744400 -0.0065317483 -0.0065317483 2.736888e-07 1.0703435e-06 7.59844e-07 -1.0091211e-06 -0.0065317483 0 7744500 -0.0065317496 -0.0065317496 2.6891669e-07 1.0555841e-06 7.4928949e-07 -9.9812355e-07 -0.0065317496 0 7744600 -0.0065317508 -0.0065317508 2.6427162e-07 1.0412074e-06 7.3900865e-07 -9.8740119e-07 -0.0065317508 0 7744700 -0.006531752 -0.006531752 2.5974976e-07 1.0272012e-06 7.289929e-07 -9.7694485e-07 -0.006531752 0 7744800 -0.0065317532 -0.0065317532 2.5534742e-07 1.0135541e-06 7.1923396e-07 -9.6674576e-07 -0.0065317532 0 7744900 -0.0065317543 -0.0065317543 2.5106099e-07 1.0002546e-06 7.0972379e-07 -9.5679547e-07 -0.0065317543 0 7745000 -0.0065317555 -0.0065317555 2.4688701e-07 9.8729216e-07 7.0045471e-07 -9.4708584e-07 -0.0065317555 0 7745100 -0.0065317567 -0.0065317567 2.4282209e-07 9.7465613e-07 6.9141919e-07 -9.3760904e-07 -0.0065317567 0 7745200 -0.0065317579 -0.0065317579 2.3886299e-07 9.6233647e-07 6.8261004e-07 -9.2835753e-07 -0.0065317579 0 7745300 -0.006531759 -0.006531759 2.3500652e-07 9.5032337e-07 6.7402026e-07 -9.1932408e-07 -0.006531759 0 7745400 -0.0065317602 -0.0065317602 2.3124962e-07 9.3860742e-07 6.6564312e-07 -9.1050169e-07 -0.0065317602 0 7745500 -0.0065317614 -0.0065317614 2.2758932e-07 9.2717949e-07 6.5747209e-07 -9.0188364e-07 -0.0065317614 0 7745600 -0.0065317625 -0.0065317625 2.2402274e-07 9.1603076e-07 6.4950089e-07 -8.9346343e-07 -0.0065317625 0 7745700 -0.0065317637 -0.0065317637 2.2054709e-07 9.0515271e-07 6.4172342e-07 -8.8523486e-07 -0.0065317637 0 7745800 -0.0065317648 -0.0065317648 2.1715968e-07 8.9453713e-07 6.3413381e-07 -8.7719189e-07 -0.0065317648 0 7745900 -0.0065317659 -0.0065317659 2.1385788e-07 8.8417604e-07 6.2672635e-07 -8.6932874e-07 -0.0065317659 0 7746000 -0.0065317671 -0.0065317671 2.1063917e-07 8.7406175e-07 6.1949556e-07 -8.616398e-07 -0.0065317671 0 7746100 -0.0065317682 -0.0065317682 2.0750108e-07 8.6418684e-07 6.1243613e-07 -8.5411972e-07 -0.0065317682 0 7746200 -0.0065317693 -0.0065317693 2.0444124e-07 8.545441e-07 6.0554289e-07 -8.4676327e-07 -0.0065317693 0 7746300 -0.0065317704 -0.0065317704 2.0145734e-07 8.451266e-07 5.988109e-07 -8.3956548e-07 -0.0065317704 0 7746400 -0.0065317716 -0.0065317716 1.9854715e-07 8.3592761e-07 5.9223535e-07 -8.325215e-07 -0.0065317716 0 7746500 -0.0065317727 -0.0065317727 1.9570852e-07 8.2694064e-07 5.8581158e-07 -8.2562668e-07 -0.0065317727 0 7746600 -0.0065317738 -0.0065317738 1.9293934e-07 8.1815942e-07 5.7953513e-07 -8.1887651e-07 -0.0065317738 0 7746700 -0.0065317749 -0.0065317749 1.9023759e-07 8.0957785e-07 5.7340162e-07 -8.1226669e-07 -0.0065317749 0 7746800 -0.006531776 -0.006531776 1.876013e-07 8.0119006e-07 5.6740686e-07 -8.0579301e-07 -0.006531776 0 7746900 -0.0065317771 -0.0065317771 1.8502858e-07 7.9299037e-07 5.6154679e-07 -7.9945143e-07 -0.0065317771 0 7747000 -0.0065317782 -0.0065317782 1.8251756e-07 7.8497328e-07 5.5581746e-07 -7.9323807e-07 -0.0065317782 0 7747100 -0.0065317793 -0.0065317793 1.8006647e-07 7.7713349e-07 5.5021509e-07 -7.8714916e-07 -0.0065317793 0 7747200 -0.0065317803 -0.0065317803 1.7767358e-07 7.6946582e-07 5.4473597e-07 -7.8118106e-07 -0.0065317803 0 7747300 -0.0065317814 -0.0065317814 1.7533722e-07 7.6196533e-07 5.3937657e-07 -7.7533025e-07 -0.0065317814 0 7747400 -0.0065317825 -0.0065317825 1.7305574e-07 7.5462719e-07 5.3413342e-07 -7.6959337e-07 -0.0065317825 0 7747500 -0.0065317836 -0.0065317836 1.708276e-07 7.4744672e-07 5.2900319e-07 -7.6396712e-07 -0.0065317836 0 7747600 -0.0065317846 -0.0065317846 1.6865125e-07 7.4041943e-07 5.2398267e-07 -7.5844835e-07 -0.0065317846 0 7747700 -0.0065317857 -0.0065317857 1.6652523e-07 7.3354096e-07 5.190687e-07 -7.5303398e-07 -0.0065317857 0 7747800 -0.0065317867 -0.0065317867 1.6444808e-07 7.2680707e-07 5.1425829e-07 -7.4772111e-07 -0.0065317867 0 7747900 -0.0065317878 -0.0065317878 1.6241846e-07 7.2021369e-07 5.0954851e-07 -7.4250683e-07 -0.0065317878 0 7748000 -0.0065317888 -0.0065317888 1.6043499e-07 7.1375685e-07 5.0493651e-07 -7.373884e-07 -0.0065317888 0 7748100 -0.0065317899 -0.0065317899 1.5849637e-07 7.0743271e-07 5.0041956e-07 -7.3236315e-07 -0.0065317899 0 7748200 -0.0065317909 -0.0065317909 1.5660136e-07 7.0123758e-07 4.95995e-07 -7.2742852e-07 -0.0065317909 0 7748300 -0.006531792 -0.006531792 1.5474871e-07 6.9516786e-07 4.9166026e-07 -7.2258199e-07 -0.006531792 0 7748400 -0.006531793 -0.006531793 1.5293726e-07 6.8922006e-07 4.8741285e-07 -7.1782114e-07 -0.006531793 0 7748500 -0.006531794 -0.006531794 1.5116584e-07 6.8339084e-07 4.8325036e-07 -7.1314367e-07 -0.006531794 0 7748600 -0.0065317951 -0.0065317951 1.4943336e-07 6.7767692e-07 4.7917045e-07 -7.0854728e-07 -0.0065317951 0 7748700 -0.0065317961 -0.0065317961 1.4773872e-07 6.7207514e-07 4.7517087e-07 -7.0402983e-07 -0.0065317961 0 7748800 -0.0065317971 -0.0065317971 1.4608089e-07 6.6658244e-07 4.7124941e-07 -6.9958918e-07 -0.0065317971 0 7748900 -0.0065317981 -0.0065317981 1.4445885e-07 6.6119586e-07 4.6740396e-07 -6.9522328e-07 -0.0065317981 0 7749000 -0.0065317992 -0.0065317992 1.4287161e-07 6.5591254e-07 4.6363247e-07 -6.9093017e-07 -0.0065317992 0 7749100 -0.0065318002 -0.0065318002 1.4131823e-07 6.5072968e-07 4.5993294e-07 -6.8670793e-07 -0.0065318002 0 7749200 -0.0065318012 -0.0065318012 1.3979778e-07 6.4564459e-07 4.5630343e-07 -6.8255469e-07 -0.0065318012 0 7749300 -0.0065318022 -0.0065318022 1.3830936e-07 6.4065467e-07 4.5274208e-07 -6.7846866e-07 -0.0065318022 0 7749400 -0.0065318032 -0.0065318032 1.3685212e-07 6.3575738e-07 4.4924709e-07 -6.7444811e-07 -0.0065318032 0 7749500 -0.0065318042 -0.0065318042 1.354252e-07 6.3095025e-07 4.4581668e-07 -6.7049134e-07 -0.0065318042 0 7749600 -0.0065318052 -0.0065318052 1.3402779e-07 6.2623094e-07 4.4244916e-07 -6.6659673e-07 -0.0065318052 0 7749700 -0.0065318062 -0.0065318062 1.326591e-07 6.215971e-07 4.3914288e-07 -6.6276269e-07 -0.0065318062 0 7749800 -0.0065318072 -0.0065318072 1.3131836e-07 6.1704656e-07 4.3589624e-07 -6.589877e-07 -0.0065318072 0 7749900 -0.0065318081 -0.0065318081 1.3000483e-07 6.1257709e-07 4.3270768e-07 -6.5527027e-07 -0.0065318081 0 7750000 -0.0065318091 -0.0065318091 1.2871778e-07 6.0818661e-07 4.2957569e-07 -6.5160896e-07 -0.0065318091 0 7750100 -0.0065318101 -0.0065318101 1.2745652e-07 6.038731e-07 4.2649884e-07 -6.4800238e-07 -0.0065318101 0 7750200 -0.0065318111 -0.0065318111 1.2622037e-07 5.9963458e-07 4.2347569e-07 -6.4444917e-07 -0.0065318111 0 7750300 -0.0065318121 -0.0065318121 1.2500865e-07 5.9546912e-07 4.2050488e-07 -6.4094804e-07 -0.0065318121 0 7750400 -0.006531813 -0.006531813 1.2382075e-07 5.9137489e-07 4.1758507e-07 -6.374977e-07 -0.006531813 0 7750500 -0.006531814 -0.006531814 1.2265604e-07 5.8735007e-07 4.1471498e-07 -6.3409692e-07 -0.006531814 0 7750600 -0.006531815 -0.006531815 1.2151391e-07 5.8339291e-07 4.1189336e-07 -6.3074453e-07 -0.006531815 0 7750700 -0.0065318159 -0.0065318159 1.2039378e-07 5.7950172e-07 4.0911897e-07 -6.2743934e-07 -0.0065318159 0 7750800 -0.0065318169 -0.0065318169 1.1929509e-07 5.7567487e-07 4.0639068e-07 -6.2418027e-07 -0.0065318169 0 7750900 -0.0065318178 -0.0065318178 1.1821728e-07 5.7191073e-07 4.0370729e-07 -6.2096618e-07 -0.0065318178 0 7751000 -0.0065318188 -0.0065318188 1.1715983e-07 5.6820779e-07 4.0106774e-07 -6.1779605e-07 -0.0065318188 0 7751100 -0.0065318197 -0.0065318197 1.1612221e-07 5.6456453e-07 3.9847093e-07 -6.1466883e-07 -0.0065318197 0 7751200 -0.0065318207 -0.0065318207 1.1510391e-07 5.6097947e-07 3.9591579e-07 -6.1158354e-07 -0.0065318207 0 7751300 -0.0065318216 -0.0065318216 1.1410446e-07 5.5745123e-07 3.9340136e-07 -6.0853921e-07 -0.0065318216 0 7751400 -0.0065318225 -0.0065318225 1.1312338e-07 5.5397842e-07 3.909266e-07 -6.055349e-07 -0.0065318225 0 7751500 -0.0065318235 -0.0065318235 1.121602e-07 5.505597e-07 3.884906e-07 -6.0256969e-07 -0.0065318235 0 7751600 -0.0065318244 -0.0065318244 1.1121449e-07 5.4719379e-07 3.8609241e-07 -5.9964272e-07 -0.0065318244 0 7751700 -0.0065318253 -0.0065318253 1.1028581e-07 5.4387942e-07 3.8373113e-07 -5.9675312e-07 -0.0065318253 0 7751800 -0.0065318263 -0.0065318263 1.0937373e-07 5.4061536e-07 3.8140588e-07 -5.9390005e-07 -0.0065318263 0 7751900 -0.0065318272 -0.0065318272 1.0847785e-07 5.3740044e-07 3.7911582e-07 -5.9108271e-07 -0.0065318272 0 7752000 -0.0065318281 -0.0065318281 1.0759777e-07 5.3423351e-07 3.7686012e-07 -5.8830031e-07 -0.0065318281 0 7752100 -0.006531829 -0.006531829 1.0673311e-07 5.3111344e-07 3.7463797e-07 -5.8555209e-07 -0.006531829 0 7752141 -0.0065318294 -0.0065318294 1.0638296e-07 5.2984751e-07 3.7373641e-07 -5.8443502e-07 -0.0065318294 0 Loop time of 43.7722 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653171919159 -0.00653182940302 -0.00653182941218 Force two-norm initial, final = 5.18618e-06 3.02676e-06 Force max component initial, final = 3.56365e-06 5.42409e-07 Final line search alpha, max atom move = 1 5.42409e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.346 | 39.346 | 39.346 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0523 | 1.0523 | 1.0523 | 0.0 | 2.40 Output | 0.044154 | 0.044154 | 0.044154 | 0.0 | 0.10 Modify | 0.010808 | 0.010808 | 0.010808 | 0.0 | 0.02 Other | | 3.319 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7752141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7752141 -0.0065319131 -0.0065319131 -0.00013168411 0.00032384494 0.00025186682 -0.00097076411 -0.0065319131 0 7752200 -0.0065319137 -0.0065319137 -2.3512951e-07 4.9157281e-06 2.9155486e-06 -8.5366653e-06 -0.0065319137 0 7752300 -0.0065319146 -0.0065319146 -1.7286953e-07 -2.1409557e-07 -1.6866503e-07 -1.3584798e-07 -0.0065319146 0 7752400 -0.0065319156 -0.0065319156 -1.6550043e-07 -2.0036344e-07 -1.5435701e-07 -1.4178085e-07 -0.0065319156 0 7752500 -0.0065319165 -0.0065319165 -1.5839853e-07 -1.8285313e-07 -1.4156746e-07 -1.5077498e-07 -0.0065319165 0 7752600 -0.0065319173 -0.0065319173 -1.5154375e-07 -1.659394e-07 -1.2922615e-07 -1.5946569e-07 -0.0065319173 0 7752700 -0.0065319182 -0.0065319182 -1.44927e-07 -1.4960978e-07 -1.1731115e-07 -1.6786008e-07 -0.0065319182 0 7752800 -0.0065319191 -0.0065319191 -1.385396e-07 -1.3384443e-07 -1.0580787e-07 -1.7596651e-07 -0.0065319191 0 7752900 -0.00653192 -0.00653192 -1.3237317e-07 -1.1862417e-07 -9.4702281e-08 -1.8379307e-07 -0.00653192 0 7753000 -0.0065319209 -0.0065319209 -1.2641969e-07 -1.0393047e-07 -8.3980812e-08 -1.913478e-07 -0.0065319209 0 7753100 -0.0065319217 -0.0065319217 -1.2067144e-07 -8.9745436e-08 -7.3630371e-08 -1.9863852e-07 -0.0065319217 0 7753200 -0.0065319226 -0.0065319226 -1.15121e-07 -7.6051814e-08 -6.363832e-08 -2.0567287e-07 -0.0065319226 0 7753300 -0.0065319235 -0.0065319235 -1.0976127e-07 -6.283294e-08 -5.3992482e-08 -2.1245837e-07 -0.0065319235 0 7753400 -0.0065319243 -0.0065319243 -1.0458536e-07 -5.0072714e-08 -4.4681071e-08 -2.190023e-07 -0.0065319243 0 7753500 -0.0065319252 -0.0065319252 -9.9586748e-08 -3.7755628e-08 -3.5692759e-08 -2.2531186e-07 -0.0065319252 0 7753600 -0.006531926 -0.006531926 -9.4759058e-08 -2.5866634e-08 -2.7016537e-08 -2.31394e-07 -0.006531926 0 7753700 -0.0065319269 -0.0065319269 -9.0096234e-08 -1.4391292e-08 -1.8641851e-08 -2.3725556e-07 -0.0065319269 0 7753800 -0.0065319277 -0.0065319277 -8.5592414e-08 -3.3155925e-09 -1.0558484e-08 -2.4290316e-07 -0.0065319277 0 7753900 -0.0065319286 -0.0065319286 -8.1241971e-08 7.3739538e-09 -2.7565494e-09 -2.4834332e-07 -0.0065319286 0 7754000 -0.0065319294 -0.0065319294 -7.703949e-08 1.7690379e-08 4.7734672e-09 -2.5358232e-07 -0.0065319294 0 7754100 -0.0065319303 -0.0065319303 -7.2979762e-08 2.764629e-08 1.2040747e-08 -2.5862632e-07 -0.0065319303 0 7754200 -0.0065319311 -0.0065319311 -6.9057774e-08 3.7253824e-08 1.9054178e-08 -2.6348132e-07 -0.0065319311 0 7754300 -0.0065319319 -0.0065319319 -6.5268693e-08 4.6524732e-08 2.5822335e-08 -2.6815315e-07 -0.0065319319 0 7754400 -0.0065319327 -0.0065319327 -6.1607876e-08 5.5470363e-08 3.2353483e-08 -2.7264747e-07 -0.0065319327 0 7754500 -0.0065319336 -0.0065319336 -5.8070854e-08 6.4101652e-08 3.8655621e-08 -2.7696983e-07 -0.0065319336 0 7754600 -0.0065319344 -0.0065319344 -5.4653324e-08 7.2429149e-08 4.4736445e-08 -2.8112557e-07 -0.0065319344 0 7754700 -0.0065319352 -0.0065319352 -5.1351124e-08 8.0463105e-08 5.0603441e-08 -2.8511992e-07 -0.0065319352 0 7754800 -0.006531936 -0.006531936 -4.8160275e-08 8.8213342e-08 5.6263764e-08 -2.8895793e-07 -0.006531936 0 7754900 -0.0065319368 -0.0065319368 -4.507694e-08 9.568939e-08 6.1724366e-08 -2.9264458e-07 -0.0065319368 0 7755000 -0.0065319376 -0.0065319376 -4.209738e-08 1.0290048e-07 6.6991979e-08 -2.961846e-07 -0.0065319376 0 7755100 -0.0065319385 -0.0065319385 -3.9218044e-08 1.0985548e-07 7.207307e-08 -2.9958268e-07 -0.0065319385 0 7755200 -0.0065319393 -0.0065319393 -3.6435498e-08 1.1656295e-07 7.6973881e-08 -3.0284332e-07 -0.0065319393 0 7755300 -0.0065319401 -0.0065319401 -3.3746417e-08 1.2303119e-07 8.1700463e-08 -3.059709e-07 -0.0065319401 0 7755400 -0.0065319409 -0.0065319409 -3.1147604e-08 1.292682e-07 8.6258666e-08 -3.0896968e-07 -0.0065319409 0 7755500 -0.0065319417 -0.0065319417 -2.8635982e-08 1.3528173e-07 9.0654112e-08 -3.1184379e-07 -0.0065319417 0 7755600 -0.0065319425 -0.0065319425 -2.6208582e-08 1.4107924e-07 9.4892246e-08 -3.1459723e-07 -0.0065319425 0 7755700 -0.0065319432 -0.0065319432 -2.3862541e-08 1.4666795e-07 9.8978334e-08 -3.172339e-07 -0.0065319432 0 7755800 -0.006531944 -0.006531944 -2.1595113e-08 1.520548e-07 1.0291743e-07 -3.1975757e-07 -0.006531944 0 7755900 -0.0065319448 -0.0065319448 -1.940361e-08 1.5724656e-07 1.0671448e-07 -3.2217187e-07 -0.0065319448 0 7756000 -0.0065319456 -0.0065319456 -1.7285489e-08 1.6224971e-07 1.1037418e-07 -3.2448036e-07 -0.0065319456 0 7756100 -0.0065319464 -0.0065319464 -1.5238256e-08 1.6707056e-07 1.1390114e-07 -3.2668647e-07 -0.0065319464 0 7756200 -0.0065319472 -0.0065319472 -1.3259548e-08 1.7171515e-07 1.1729977e-07 -3.2879356e-07 -0.0065319472 0 7756300 -0.006531948 -0.006531948 -1.1347037e-08 1.7618936e-07 1.2057435e-07 -3.3080482e-07 -0.006531948 0 7756400 -0.0065319487 -0.0065319487 -9.4985197e-09 1.8049886e-07 1.23729e-07 -3.3272342e-07 -0.0065319487 0 7756500 -0.0065319495 -0.0065319495 -7.711847e-09 1.8464913e-07 1.267677e-07 -3.3455237e-07 -0.0065319495 0 7756600 -0.0065319503 -0.0065319503 -5.9849387e-09 1.8864545e-07 1.2969432e-07 -3.3629459e-07 -0.0065319503 0 7756700 -0.006531951 -0.006531951 -4.3158191e-09 1.9249294e-07 1.3251257e-07 -3.3795296e-07 -0.006531951 0 7756800 -0.0065319518 -0.0065319518 -2.7025515e-09 1.9619653e-07 1.3522605e-07 -3.3953023e-07 -0.0065319518 0 7756900 -0.0065319526 -0.0065319526 -1.1432847e-09 1.9976098e-07 1.3783825e-07 -3.4102908e-07 -0.0065319526 0 7757000 -0.0065319533 -0.0065319533 3.637786e-10 2.0319092e-07 1.4035249e-07 -3.4245208e-07 -0.0065319533 0 7757100 -0.0065319541 -0.0065319541 1.8203718e-09 2.0649082e-07 1.4277205e-07 -3.4380175e-07 -0.0065319541 0 7757200 -0.0065319549 -0.0065319549 3.2281694e-09 2.0966497e-07 1.4510006e-07 -3.4508052e-07 -0.0065319549 0 7757300 -0.0065319556 -0.0065319556 4.5887745e-09 2.1271752e-07 1.4733953e-07 -3.4629073e-07 -0.0065319556 0 7757400 -0.0065319564 -0.0065319564 5.903753e-09 2.1565251e-07 1.494934e-07 -3.4743466e-07 -0.0065319564 0 7757500 -0.0065319571 -0.0065319571 7.1746075e-09 2.1847383e-07 1.5156451e-07 -3.4851452e-07 -0.0065319571 0 7757600 -0.0065319579 -0.0065319579 8.4027872e-09 2.2118522e-07 1.5355559e-07 -3.4953245e-07 -0.0065319579 0 7757700 -0.0065319586 -0.0065319586 9.5897005e-09 2.2379033e-07 1.5546926e-07 -3.504905e-07 -0.0065319586 0 7757800 -0.0065319594 -0.0065319594 1.073669e-08 2.2629265e-07 1.573081e-07 -3.5139068e-07 -0.0065319594 0 7757900 -0.0065319601 -0.0065319601 1.1845076e-08 2.2869559e-07 1.5907458e-07 -3.5223494e-07 -0.0065319601 0 7758000 -0.0065319609 -0.0065319609 1.2916115e-08 2.3100242e-07 1.6077106e-07 -3.5302514e-07 -0.0065319609 0 7758100 -0.0065319616 -0.0065319616 1.3951034e-08 2.3321631e-07 1.6239988e-07 -3.5376308e-07 -0.0065319616 0 7758200 -0.0065319623 -0.0065319623 1.4951002e-08 2.3534032e-07 1.6396324e-07 -3.5445055e-07 -0.0065319623 0 7758300 -0.0065319631 -0.0065319631 1.5917162e-08 2.3737741e-07 1.6546331e-07 -3.5508924e-07 -0.0065319631 0 7758400 -0.0065319638 -0.0065319638 1.6850623e-08 2.3933046e-07 1.6690218e-07 -3.5568078e-07 -0.0065319638 0 7758500 -0.0065319645 -0.0065319645 1.7752435e-08 2.4120223e-07 1.6828186e-07 -3.5622678e-07 -0.0065319645 0 7758600 -0.0065319653 -0.0065319653 1.862363e-08 2.4299538e-07 1.6960428e-07 -3.5672877e-07 -0.0065319653 0 7758700 -0.006531966 -0.006531966 1.94652e-08 2.4471252e-07 1.7087134e-07 -3.5718826e-07 -0.006531966 0 7758800 -0.0065319667 -0.0065319667 2.0278105e-08 2.4635613e-07 1.7208484e-07 -3.5760666e-07 -0.0065319667 0 7758900 -0.0065319675 -0.0065319675 2.106327e-08 2.4792863e-07 1.7324657e-07 -3.579854e-07 -0.0065319675 0 7759000 -0.0065319682 -0.0065319682 2.182159e-08 2.4943237e-07 1.7435821e-07 -3.5832581e-07 -0.0065319682 0 7759100 -0.0065319689 -0.0065319689 2.2553932e-08 2.5086961e-07 1.754214e-07 -3.5862921e-07 -0.0065319689 0 7759200 -0.0065319696 -0.0065319696 2.3261134e-08 2.5224252e-07 1.7643775e-07 -3.5889687e-07 -0.0065319696 0 7759300 -0.0065319703 -0.0065319703 2.3943999e-08 2.5355323e-07 1.7740877e-07 -3.5913001e-07 -0.0065319703 0 7759400 -0.0065319711 -0.0065319711 2.4603319e-08 2.5480378e-07 1.7833598e-07 -3.593298e-07 -0.0065319711 0 7759500 -0.0065319718 -0.0065319718 2.5239844e-08 2.5599614e-07 1.792208e-07 -3.594974e-07 -0.0065319718 0 7759600 -0.0065319725 -0.0065319725 2.5854301e-08 2.5713223e-07 1.8006461e-07 -3.5963393e-07 -0.0065319725 0 7759700 -0.0065319732 -0.0065319732 2.6447395e-08 2.5821387e-07 1.8086876e-07 -3.5974045e-07 -0.0065319732 0 7759800 -0.0065319739 -0.0065319739 2.7019821e-08 2.592429e-07 1.8163458e-07 -3.5981801e-07 -0.0065319739 0 7759900 -0.0065319746 -0.0065319746 2.7572223e-08 2.60221e-07 1.8236328e-07 -3.5986761e-07 -0.0065319746 0 7760000 -0.0065319753 -0.0065319753 2.8105258e-08 2.6114986e-07 1.8305611e-07 -3.5989019e-07 -0.0065319753 0 7760100 -0.006531976 -0.006531976 2.8619533e-08 2.6203111e-07 1.8371423e-07 -3.5988674e-07 -0.006531976 0 7760200 -0.0065319767 -0.0065319767 2.9115639e-08 2.6286628e-07 1.8433879e-07 -3.5985815e-07 -0.0065319767 0 7760300 -0.0065319774 -0.0065319774 2.9594159e-08 2.6365691e-07 1.8493087e-07 -3.598053e-07 -0.0065319774 0 7760400 -0.0065319781 -0.0065319781 3.0055658e-08 2.6440445e-07 1.8549155e-07 -3.5972903e-07 -0.0065319781 0 7760500 -0.0065319788 -0.0065319788 3.050067e-08 2.6511035e-07 1.8602187e-07 -3.5963021e-07 -0.0065319788 0 7760600 -0.0065319795 -0.0065319795 3.0929717e-08 2.6577591e-07 1.865228e-07 -3.5950956e-07 -0.0065319795 0 7760700 -0.0065319802 -0.0065319802 3.1343307e-08 2.6640252e-07 1.8699532e-07 -3.5936792e-07 -0.0065319802 0 7760800 -0.0065319809 -0.0065319809 3.1741921e-08 2.6699142e-07 1.8744036e-07 -3.5920601e-07 -0.0065319809 0 7760900 -0.0065319816 -0.0065319816 3.2126051e-08 2.6754388e-07 1.8785883e-07 -3.5902455e-07 -0.0065319816 0 7761000 -0.0065319823 -0.0065319823 3.2496141e-08 2.6806108e-07 1.8825159e-07 -3.5882425e-07 -0.0065319823 0 7761100 -0.006531983 -0.006531983 3.2852629e-08 2.6854418e-07 1.8861947e-07 -3.5860577e-07 -0.006531983 0 7761200 -0.0065319837 -0.0065319837 3.319595e-08 2.6899431e-07 1.8896331e-07 -3.5836977e-07 -0.0065319837 0 7761300 -0.0065319844 -0.0065319844 3.352652e-08 2.6941255e-07 1.892839e-07 -3.5811689e-07 -0.0065319844 0 7761400 -0.006531985 -0.006531985 3.3844737e-08 2.6979996e-07 1.8958199e-07 -3.5784774e-07 -0.006531985 0 7761500 -0.0065319857 -0.0065319857 3.4150982e-08 2.7015753e-07 1.8985832e-07 -3.575629e-07 -0.0065319857 0 7761600 -0.0065319864 -0.0065319864 3.4445651e-08 2.7048628e-07 1.9011363e-07 -3.5726295e-07 -0.0065319864 0 7761700 -0.0065319871 -0.0065319871 3.4729083e-08 2.7078713e-07 1.9034858e-07 -3.5694846e-07 -0.0065319871 0 7761800 -0.0065319878 -0.0065319878 3.500165e-08 2.7106102e-07 1.9056386e-07 -3.5661994e-07 -0.0065319878 0 7761900 -0.0065319884 -0.0065319884 3.526368e-08 2.7130885e-07 1.9076011e-07 -3.5627792e-07 -0.0065319884 0 7762000 -0.0065319891 -0.0065319891 3.5515508e-08 2.7153146e-07 1.9093796e-07 -3.559229e-07 -0.0065319891 0 7762100 -0.0065319898 -0.0065319898 3.5757446e-08 2.7172969e-07 1.9109802e-07 -3.5555537e-07 -0.0065319898 0 7762141 -0.00653199 -0.00653199 3.5853863e-08 2.7180411e-07 1.9115864e-07 -3.5540117e-07 -0.00653199 0 Loop time of 43.7187 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653191314705 -0.00653199003734 -0.00653199004403 Force two-norm initial, final = 4.1177e-06 2.58807e-06 Force max component initial, final = 2.57231e-06 4.54785e-07 Final line search alpha, max atom move = 1 4.54785e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.128 | 39.128 | 39.128 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0641 | 1.0641 | 1.0641 | 0.0 | 2.43 Output | 0.060552 | 0.060552 | 0.060552 | 0.0 | 0.14 Modify | 0.088281 | 0.088281 | 0.088281 | 0.0 | 0.20 Other | | 3.377 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7762141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7762141 -0.0065327482 -0.0065327482 -0.001145754 0.001029471 -8.7895077e-05 -0.0043788381 -0.0065327482 0 7762200 -0.0065327497 -0.0065327497 -1.194617e-06 3.1061858e-05 -2.5968176e-06 -3.2048892e-05 -0.0065327497 0 7762300 -0.0065327508 -0.0065327508 -8.3387437e-07 -1.7789901e-06 -1.4415102e-06 7.1887725e-07 -0.0065327508 0 7762400 -0.0065327518 -0.0065327518 -8.0879878e-07 -1.7771042e-06 -1.3590742e-06 7.0978208e-07 -0.0065327518 0 7762500 -0.0065327528 -0.0065327528 -7.845981e-07 -1.7236823e-06 -1.3180476e-06 6.8793566e-07 -0.0065327528 0 7762600 -0.0065327538 -0.0065327538 -7.6121006e-07 -1.671728e-06 -1.2783752e-06 6.6647306e-07 -0.0065327538 0 7762700 -0.0065327547 -0.0065327547 -7.3860348e-07 -1.6213226e-06 -1.239892e-06 6.4540419e-07 -0.0065327547 0 7762800 -0.0065327556 -0.0065327556 -7.1674857e-07 -1.5724182e-06 -1.2025603e-06 6.247328e-07 -0.0065327556 0 7762900 -0.0065327565 -0.0065327565 -6.9561682e-07 -1.5249682e-06 -1.1663438e-06 6.0446154e-07 -0.0065327565 0 7763000 -0.0065327574 -0.0065327574 -6.7518098e-07 -1.4789272e-06 -1.1312077e-06 5.8459196e-07 -0.0065327574 0 7763100 -0.0065327582 -0.0065327582 -6.5541496e-07 -1.4342517e-06 -1.0971179e-06 5.651247e-07 -0.0065327582 0 7763200 -0.0065327591 -0.0065327591 -6.3629381e-07 -1.3908992e-06 -1.0640417e-06 5.4605947e-07 -0.0065327591 0 7763300 -0.0065327599 -0.0065327599 -6.1779363e-07 -1.3488287e-06 -1.0319475e-06 5.2739526e-07 -0.0065327599 0 7763400 -0.0065327607 -0.0065327607 -5.9989152e-07 -1.3080005e-06 -1.0008044e-06 5.0913034e-07 -0.0065327607 0 7763500 -0.0065327615 -0.0065327615 -5.8256559e-07 -1.2683761e-06 -9.7058298e-07 4.9126232e-07 -0.0065327615 0 7763600 -0.0065327623 -0.0065327623 -5.6579481e-07 -1.2299184e-06 -9.4125431e-07 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-8.0770439e-08 -6.5792936e-08 -9.51874e-08 -0.0065328026 0 7770900 -0.0065328031 -0.0065328031 -7.8477328e-08 -7.5755538e-08 -6.1970601e-08 -9.7705845e-08 -0.0065328031 0 7771000 -0.0065328035 -0.0065328035 -7.6422926e-08 -7.0868177e-08 -5.824528e-08 -1.0015532e-07 -0.0065328035 0 7771100 -0.006532804 -0.006532804 -7.441893e-08 -6.6104822e-08 -5.46143e-08 -1.0253767e-07 -0.006532804 0 7771200 -0.0065328045 -0.0065328045 -7.2463948e-08 -6.1462086e-08 -5.1075076e-08 -1.0485468e-07 -0.0065328045 0 7771300 -0.0065328049 -0.0065328049 -7.0556602e-08 -5.6936636e-08 -4.762507e-08 -1.071081e-07 -0.0065328049 0 7771400 -0.0065328054 -0.0065328054 -6.8695585e-08 -5.2525262e-08 -4.4261842e-08 -1.0929965e-07 -0.0065328054 0 7771500 -0.0065328058 -0.0065328058 -6.6879615e-08 -4.8224853e-08 -4.0983032e-08 -1.1143096e-07 -0.0065328058 0 7771600 -0.0065328063 -0.0065328063 -6.5107452e-08 -4.4032375e-08 -3.778633e-08 -1.1350365e-07 -0.0065328063 0 7771700 -0.0065328068 -0.0065328068 -6.3377901e-08 -3.9944904e-08 -3.4669502e-08 -1.155193e-07 -0.0065328068 0 7771800 -0.0065328072 -0.0065328072 -6.1689781e-08 -3.5959573e-08 -3.1630375e-08 -1.174794e-07 -0.0065328072 0 7771900 -0.0065328077 -0.0065328077 -6.0041965e-08 -3.2073617e-08 -2.8666851e-08 -1.1938543e-07 -0.0065328077 0 7772000 -0.0065328081 -0.0065328081 -5.8433361e-08 -2.8284365e-08 -2.5776883e-08 -1.2123883e-07 -0.0065328081 0 7772100 -0.0065328086 -0.0065328086 -5.6862907e-08 -2.4589203e-08 -2.2958496e-08 -1.2304102e-07 -0.0065328086 0 7772141 -0.0065328088 -0.0065328088 -5.6229802e-08 -2.3100789e-08 -2.1823189e-08 -1.2376543e-07 -0.0065328088 0 Loop time of 43.7717 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653274823179 -0.00653280877926 -0.0065328087838 Force two-norm initial, final = 1.23678e-05 2.1327e-06 Force max component initial, final = 1.16028e-05 3.76751e-07 Final line search alpha, max atom move = 1 3.76751e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.975 | 38.975 | 38.975 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.42 Output | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.10 Modify | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.07 Other | | 3.66 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7772141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7772141 -0.0065342145 -0.0065342145 -0.0021169262 0.0010346079 -0.00026344039 -0.0071219462 -0.0065342145 0 7772200 -0.0065342178 -0.0065342178 -2.1574174e-06 4.1438117e-05 2.2141753e-06 -5.0124545e-05 -0.0065342178 0 7772300 -0.0065342196 -0.0065342196 -1.5290914e-06 -3.1159062e-06 -2.6486443e-06 1.1772763e-06 -0.0065342196 0 7772400 -0.0065342214 -0.0065342214 -1.4852565e-06 -3.0979092e-06 -2.536037e-06 1.1781765e-06 -0.0065342214 0 7772500 -0.0065342231 -0.0065342231 -1.4429738e-06 -3.0172181e-06 -2.4695449e-06 1.1578417e-06 -0.0065342231 0 7772600 -0.0065342247 -0.0065342247 -1.4021322e-06 -2.9386427e-06 -2.4050771e-06 1.1373231e-06 -0.0065342247 0 7772700 -0.0065342262 -0.0065342262 -1.3626742e-06 -2.8622712e-06 -2.3424311e-06 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-0.0065342809 -0.0065342809 -1.6983159e-07 -3.2643951e-07 -2.6845838e-07 8.5403127e-08 -0.0065342809 0 7781900 -0.0065342813 -0.0065342813 -1.6671725e-07 -3.1931032e-07 -2.6263882e-07 8.1797399e-08 -0.0065342813 0 7782000 -0.0065342816 -0.0065342816 -1.6367188e-07 -3.1233905e-07 -2.5694815e-07 7.8271541e-08 -0.0065342816 0 7782100 -0.0065342819 -0.0065342819 -1.606937e-07 -3.0552166e-07 -2.5138307e-07 7.4823649e-08 -0.0065342819 0 7782141 -0.006534282 -0.006534282 -1.5949164e-07 -3.0277009e-07 -2.4913693e-07 7.3432105e-08 -0.006534282 0 Loop time of 43.6373 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653421449204 -0.00653428204386 -0.00653428204709 Force two-norm initial, final = 1.95821e-05 1.79712e-06 Force max component initial, final = 1.88697e-05 3.18771e-07 Final line search alpha, max atom move = 1 3.18771e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0225 | 1.0225 | 1.0225 | 0.0 | 2.34 Output | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.05 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.25 Other | | 3.252 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7782141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7782141 -0.0065365386 -0.0065365386 -0.003379815 0.0008601459 -0.00065115527 -0.010348436 -0.0065365386 0 7782200 -0.006536545 -0.006536545 -3.2130558e-06 5.3917848e-05 7.4098598e-06 -7.0966875e-05 -0.006536545 0 7782300 -0.0065365484 -0.0065365484 -2.2608507e-06 -4.1566273e-06 -3.8843161e-06 1.2583912e-06 -0.0065365484 0 7782400 -0.0065365516 -0.0065365516 -2.19786e-06 -4.1350105e-06 -3.7423762e-06 1.2838068e-06 -0.0065365516 0 7782500 -0.0065365546 -0.0065365546 -2.1371174e-06 -4.0364768e-06 -3.652576e-06 1.2777005e-06 -0.0065365546 0 7782600 -0.0065365575 -0.0065365575 -2.0784622e-06 -3.9403785e-06 -3.565342e-06 1.2703338e-06 -0.0065365575 0 7782700 -0.0065365603 -0.0065365603 -2.0218086e-06 -3.8468273e-06 -3.4804347e-06 1.2618362e-06 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-6.0087174e-07 -5.4229969e-07 2.5311761e-07 -0.006536641 0 7791900 -0.0065366414 -0.0065366414 -2.919715e-07 -5.9092358e-07 -5.3332017e-07 2.4832925e-07 -0.0065366414 0 7792000 -0.0065366417 -0.0065366417 -2.873582e-07 -5.8118246e-07 -5.2452776e-07 2.4363561e-07 -0.0065366417 0 7792100 -0.006536642 -0.006536642 -2.8284213e-07 -5.7164324e-07 -5.1591781e-07 2.3903467e-07 -0.006536642 0 7792141 -0.0065366421 -0.0065366421 -2.8101807e-07 -5.6778939e-07 -5.1243944e-07 2.3717462e-07 -0.0065366421 0 Loop time of 43.7058 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653653860071 -0.00653664209781 -0.00653664210088 Force two-norm initial, final = 2.81935e-05 1.75088e-06 Force max component initial, final = 2.74135e-05 2.6085e-07 Final line search alpha, max atom move = 1 2.6085e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.802 | 39.802 | 39.802 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76745 | 0.76745 | 0.76745 | 0.0 | 1.76 Output | 0.003443 | 0.003443 | 0.003443 | 0.0 | 0.01 Modify | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.07 Other | | 3.102 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7792141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7792141 -0.0065390288 -0.0065390288 -0.0035586623 0.0016219716 -0.00044086212 -0.011857096 -0.0065390288 0 7792200 -0.0065390379 -0.0065390379 -3.8548578e-06 6.970918e-05 4.5244954e-06 -8.5798248e-05 -0.0065390379 0 7792300 -0.006539043 -0.006539043 -2.8328111e-06 -4.5431739e-06 -4.9261751e-06 9.7091573e-07 -0.006539043 0 7792400 -0.0065390478 -0.0065390478 -2.7550191e-06 -4.5465291e-06 -4.7443455e-06 1.0258174e-06 -0.0065390478 0 7792500 -0.0065390524 -0.0065390524 -2.6800272e-06 -4.4441075e-06 -4.6369025e-06 1.0409285e-06 -0.0065390524 0 7792600 -0.0065390569 -0.0065390569 -2.6076376e-06 -4.344055e-06 -4.5324371e-06 1.0535791e-06 -0.0065390569 0 7792700 -0.0065390611 -0.0065390611 -2.5377416e-06 -4.2465574e-06 -4.4306355e-06 1.063968e-06 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4.32111e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.767 | 39.767 | 39.767 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94936 | 0.94936 | 0.94936 | 0.0 | 2.16 Output | 0.019742 | 0.019742 | 0.019742 | 0.0 | 0.04 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.28 Other | | 3.082 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7802141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802141 -0.0065421133 -0.0065421133 -0.0039820388 0.0019473738 -0.00018757516 -0.013705915 -0.0065421133 0 7802200 -0.0065421258 -0.0065421258 -4.4907003e-06 7.9497169e-05 9.3783095e-06 -0.00010234758 -0.0065421258 0 7802300 -0.006542133 -0.006542133 -3.3576825e-06 -4.5078268e-06 -5.9617517e-06 3.9653088e-07 -0.006542133 0 7802400 -0.0065421399 -0.0065421399 -3.2668898e-06 -4.5267718e-06 -5.7616217e-06 4.8772405e-07 -0.0065421399 0 7802500 -0.0065421466 -0.0065421466 -3.1793835e-06 -4.4295712e-06 -5.6383546e-06 5.2977541e-07 -0.0065421466 0 7802600 -0.006542153 -0.006542153 -3.0949296e-06 -4.3345159e-06 -5.5183324e-06 5.6805953e-07 -0.006542153 0 7802700 -0.0065421591 -0.0065421591 -3.0133993e-06 -4.2418173e-06 -5.401224e-06 6.0284359e-07 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-0.0065422985 -0.0065422985 -1.0787425e-06 -1.7133153e-06 -2.1863275e-06 6.6341539e-07 -0.0065422985 0 7807400 -0.0065423 -0.0065423 -1.0587596e-06 -1.6833279e-06 -2.1480172e-06 6.5506622e-07 -0.0065423 0 7807500 -0.0065423593 -0.0065423593 -1.3590418e-06 1.42479e-06 -7.8003944e-06 2.2984791e-06 -0.0065423593 0 7807600 -0.0065423608 -0.0065423608 -1.0292874e-06 -1.6282474e-06 -2.1067721e-06 6.4715734e-07 -0.0065423608 0 7807700 -0.0065423621 -0.0065423621 -1.010537e-06 -1.6115147e-06 -2.0581487e-06 6.3805227e-07 -0.0065423621 0 7807800 -0.0065423635 -0.0065423635 -9.9225507e-07 -1.5838271e-06 -2.0226622e-06 6.2972414e-07 -0.0065423635 0 7807900 -0.0065423648 -0.0065423648 -9.7442764e-07 -1.5567265e-06 -1.9879997e-06 6.2144328e-07 -0.0065423648 0 7808000 -0.0065423661 -0.0065423661 -9.5704101e-07 -1.5302301e-06 -1.9541086e-06 6.1321572e-07 -0.0065423661 0 7808100 -0.0065423674 -0.0065423674 -9.4008195e-07 -1.5043229e-06 -1.9209699e-06 6.0504698e-07 -0.0065423674 0 7808200 -0.0065423687 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-6.9025252e-07 -1.1164163e-06 -1.4260606e-06 4.717193e-07 -0.0065424457 0 7810100 -0.0065424466 -0.0065424466 -6.7952246e-07 -1.0994396e-06 -1.404317e-06 4.6518921e-07 -0.0065424466 0 7810200 -0.0065424475 -0.0065424475 -6.690297e-07 -1.0828179e-06 -1.3830284e-06 4.5875719e-07 -0.0065424475 0 7810300 -0.0065424483 -0.0065424483 -6.5876784e-07 -1.0665427e-06 -1.3621837e-06 4.5242287e-07 -0.0065424483 0 7810400 -0.0065424492 -0.0065424492 -6.4873061e-07 -1.0506055e-06 -1.3417722e-06 4.4618589e-07 -0.0065424492 0 7810500 -0.00654245 -0.00654245 -6.3891198e-07 -1.0349982e-06 -1.3217835e-06 4.4004574e-07 -0.00654245 0 7810600 -0.0065424508 -0.0065424508 -6.293061e-07 -1.0197128e-06 -1.3022073e-06 4.3400182e-07 -0.0065424508 0 7810700 -0.0065424517 -0.0065424517 -6.199073e-07 -1.0047415e-06 -1.2830339e-06 4.2805348e-07 -0.0065424517 0 7810800 -0.0065424525 -0.0065424525 -6.1071006e-07 -9.9007678e-07 -1.2642534e-06 4.2219999e-07 -0.0065424525 0 7810900 -0.0065424533 -0.0065424533 -6.0170907e-07 -9.7571127e-07 -1.2458565e-06 4.1644054e-07 -0.0065424533 0 7811000 -0.006542454 -0.006542454 -5.9289917e-07 -9.6163779e-07 -1.227834e-06 4.1077428e-07 -0.006542454 0 7811100 -0.0065424548 -0.0065424548 -5.8427533e-07 -9.4784936e-07 -1.2101769e-06 4.0520031e-07 -0.0065424548 0 7811200 -0.0065424556 -0.0065424556 -5.758327e-07 -9.3433915e-07 -1.1928766e-06 3.9971766e-07 -0.0065424556 0 7811300 -0.0065424563 -0.0065424563 -5.6756659e-07 -9.2110056e-07 -1.1759245e-06 3.9432535e-07 -0.0065424563 0 7811400 -0.006542457 -0.006542457 -5.594724e-07 -9.0812711e-07 -1.1593124e-06 3.8902237e-07 -0.006542457 0 7811500 -0.0065424578 -0.0065424578 -5.515457e-07 -8.9541249e-07 -1.1430322e-06 3.8380761e-07 -0.0065424578 0 7811600 -0.0065424585 -0.0065424585 -5.4378221e-07 -8.8295058e-07 -1.1270761e-06 3.7868001e-07 -0.0065424585 0 7811700 -0.0065424592 -0.0065424592 -5.3617775e-07 -8.707354e-07 -1.1114363e-06 3.7363845e-07 -0.0065424592 0 7811800 -0.0065424599 -0.0065424599 -5.2872826e-07 -8.587611e-07 -1.0961055e-06 3.6868179e-07 -0.0065424599 0 7811900 -0.0065424606 -0.0065424606 -5.2142981e-07 -8.4702205e-07 -1.0810763e-06 3.6380889e-07 -0.0065424606 0 7812000 -0.0065424612 -0.0065424612 -5.142786e-07 -8.3551268e-07 -1.0663417e-06 3.5901854e-07 -0.0065424612 0 7812100 -0.0065424619 -0.0065424619 -5.072709e-07 -8.2422761e-07 -1.0518947e-06 3.5430961e-07 -0.0065424619 0 7812141 -0.0065424622 -0.0065424622 -5.0443839e-07 -8.1966435e-07 -1.046053e-06 3.5240219e-07 -0.0065424622 0 Loop time of 43.8872 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654211326451 -0.00654246215892 -0.0065424621655 Force two-norm initial, final = 3.76736e-05 2.56507e-06 Force max component initial, final = 3.6286e-05 6.0248e-07 Final line search alpha, max atom move = 1 6.0248e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.708 | 39.708 | 39.708 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96169 | 0.96169 | 0.96169 | 0.0 | 2.19 Output | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 0.01 Modify | 0.051544 | 0.051544 | 0.051544 | 0.0 | 0.12 Other | | 3.163 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7812141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7812141 -0.0065455221 -0.0065455221 -0.0044728923 0.0020439588 -0.00021341521 -0.015249221 -0.0065455221 0 7812200 -0.0065455379 -0.0065455379 -4.9951662e-06 8.8974984e-05 1.161672e-05 -0.0001155772 -0.0065455379 0 7812300 -0.0065455474 -0.0065455474 -3.7579585e-06 -3.9625593e-06 -6.9281065e-06 -3.8320965e-07 -0.0065455474 0 7812400 -0.0065455566 -0.0065455566 -3.6573285e-06 -4.0080815e-06 -6.7086908e-06 -2.5521329e-07 -0.0065455566 0 7812500 -0.0065455655 -0.0065455655 -3.5603664e-06 -3.9248e-06 -6.5718267e-06 -1.844725e-07 -0.0065455655 0 7812600 -0.006545574 -0.006545574 -3.466811e-06 -3.8432797e-06 -6.4384122e-06 -1.1874096e-07 -0.006545574 0 7812700 -0.0065455822 -0.0065455822 -3.3765174e-06 -3.7637671e-06 -6.3080938e-06 -5.7691242e-08 -0.0065455822 0 7812800 -0.0065455901 -0.0065455901 -3.2893479e-06 -3.6862076e-06 -6.180796e-06 -1.0399994e-09 -0.0065455901 0 7812900 -0.0065455977 -0.0065455977 -3.2051715e-06 -3.6105479e-06 -6.0564461e-06 5.1479653e-08 -0.0065455977 0 7813000 -0.006545605 -0.006545605 -3.1238635e-06 -3.5367363e-06 -5.9349735e-06 1.0011917e-07 -0.006545605 0 7813100 -0.0065456121 -0.0065456121 -3.0453054e-06 -3.4647227e-06 -5.8163089e-06 1.4511539e-07 -0.0065456121 0 7813200 -0.0065456189 -0.0065456189 -2.9693841e-06 -3.3944586e-06 -5.7003852e-06 1.8669145e-07 -0.0065456189 0 7813300 -0.0065456255 -0.0065456255 -2.8959921e-06 -3.3258971e-06 -5.5871366e-06 2.2505752e-07 -0.0065456255 0 7813400 -0.0065456318 -0.0065456318 -2.8250267e-06 -3.2589926e-06 -5.4764992e-06 2.6041156e-07 -0.0065456318 0 7813500 -0.006545638 -0.006545638 -2.7563905e-06 -3.193701e-06 -5.3684105e-06 2.9294002e-07 -0.006545638 0 7813600 -0.0065456439 -0.0065456439 -2.6899902e-06 -3.1299796e-06 -5.2628095e-06 3.2281852e-07 -0.0065456439 0 7813700 -0.0065456496 -0.0065456496 -2.6257371e-06 -3.0677869e-06 -5.1596369e-06 3.5021247e-07 -0.0065456496 0 7813800 -0.0065456552 -0.0065456552 -2.5635466e-06 -3.0070826e-06 -5.0588347e-06 3.7527758e-07 -0.0065456552 0 7813900 -0.0065456605 -0.0065456605 -2.5033378e-06 -2.9478277e-06 -4.9603462e-06 3.9816056e-07 -0.0065456605 0 7814000 -0.0065456657 -0.0065456657 -2.4450336e-06 -2.8899842e-06 -4.8641162e-06 4.1899949e-07 -0.0065456657 0 7814100 -0.0065456708 -0.0065456708 -2.3885606e-06 -2.8335154e-06 -4.7700907e-06 4.379244e-07 -0.0065456708 0 7814200 -0.0065456756 -0.0065456756 -2.3338483e-06 -2.7783854e-06 -4.6782173e-06 4.5505769e-07 -0.0065456756 0 7814300 -0.0065456803 -0.0065456803 -2.2808298e-06 -2.7245596e-06 -4.5884445e-06 4.7051458e-07 -0.0065456803 0 7814400 -0.0065456849 -0.0065456849 -2.229441e-06 -2.6720043e-06 -4.5007222e-06 4.8440357e-07 -0.0065456849 0 7814500 -0.0065456894 -0.0065456894 -2.1796204e-06 -2.6206867e-06 -4.4150014e-06 4.9682673e-07 -0.0065456894 0 7814600 -0.0065456937 -0.0065456937 -2.1313097e-06 -2.5705748e-06 -4.3312344e-06 5.0788012e-07 -0.0065456937 0 7814700 -0.0065456978 -0.0065456978 -2.0844528e-06 -2.5216379e-06 -4.2493745e-06 5.1765416e-07 -0.0065456978 0 7814800 -0.0065457019 -0.0065457019 -2.038996e-06 -2.4738457e-06 -4.1693763e-06 5.2623388e-07 -0.0065457019 0 7814900 -0.0065457058 -0.0065457058 -1.9948883e-06 -2.4271691e-06 -4.0911952e-06 5.3369932e-07 -0.0065457058 0 7815000 -0.0065457097 -0.0065457097 -1.9520805e-06 -2.3815795e-06 -4.0147878e-06 5.4012571e-07 -0.0065457097 0 7815100 -0.0065457134 -0.0065457134 -1.9105258e-06 -2.3370494e-06 -3.9401118e-06 5.4558387e-07 -0.0065457134 0 7815200 -0.006545717 -0.006545717 -1.8701791e-06 -2.2935517e-06 -3.8671259e-06 5.5014035e-07 -0.006545717 0 7815300 -0.0065457205 -0.0065457205 -1.8309974e-06 -2.2510603e-06 -3.7957896e-06 5.5385771e-07 -0.0065457205 0 7815400 -0.0065457239 -0.0065457239 -1.7929395e-06 -2.2095498e-06 -3.7260636e-06 5.5679479e-07 -0.0065457239 0 7815500 -0.0065457273 -0.0065457273 -1.7559659e-06 -2.1689954e-06 -3.6579093e-06 5.5900688e-07 -0.0065457273 0 7815600 -0.0065457305 -0.0065457305 -1.7200387e-06 -2.1293729e-06 -3.5912891e-06 5.6054596e-07 -0.0065457305 0 7815700 -0.0065457337 -0.0065457337 -1.6851215e-06 -2.0906589e-06 -3.5261665e-06 5.6146081e-07 -0.0065457337 0 7815800 -0.0065457368 -0.0065457368 -1.6511796e-06 -2.0528305e-06 -3.4625055e-06 5.617973e-07 -0.0065457368 0 7815900 -0.0065457398 -0.0065457398 -1.6181795e-06 -2.0158656e-06 -3.4002713e-06 5.6159848e-07 -0.0065457398 0 7816000 -0.0065457427 -0.0065457427 -1.5860891e-06 -1.9797424e-06 -3.3394297e-06 5.6090481e-07 -0.0065457427 0 7816100 -0.0065457456 -0.0065457456 -1.5548777e-06 -1.9444399e-06 -3.2799473e-06 5.5975421e-07 -0.0065457456 0 7816200 -0.0065457484 -0.0065457484 -1.5245157e-06 -1.9099377e-06 -3.2217918e-06 5.5818232e-07 -0.0065457484 0 7816300 -0.0065457511 -0.0065457511 -1.4949748e-06 -1.8762156e-06 -3.1649313e-06 5.5622252e-07 -0.0065457511 0 7816400 -0.0065457538 -0.0065457538 -1.4662277e-06 -1.8432544e-06 -3.1093348e-06 5.5390622e-07 -0.0065457538 0 7816500 -0.0065457564 -0.0065457564 -1.4382482e-06 -1.811035e-06 -3.0549722e-06 5.5126274e-07 -0.0065457564 0 7816600 -0.0065457589 -0.0065457589 -1.4110111e-06 -1.779539e-06 -3.0018139e-06 5.4831966e-07 -0.0065457589 0 7816700 -0.0065457614 -0.0065457614 -1.3844923e-06 -1.7487485e-06 -2.9498311e-06 5.4510279e-07 -0.0065457614 0 7816800 -0.0065457638 -0.0065457638 -1.3586684e-06 -1.718646e-06 -2.8989956e-06 5.4163631e-07 -0.0065457638 0 7816900 -0.0065457662 -0.0065457662 -1.3335172e-06 -1.6892145e-06 -2.8492801e-06 5.3794288e-07 -0.0065457662 0 7817000 -0.0065457685 -0.0065457685 -1.3090171e-06 -1.6604373e-06 -2.8006577e-06 5.3404367e-07 -0.0065457685 0 7817100 -0.0065457708 -0.0065457708 -1.2851474e-06 -1.6322983e-06 -2.7531024e-06 5.2995855e-07 -0.0065457708 0 7817200 -0.006545773 -0.006545773 -1.2618881e-06 -1.6047819e-06 -2.7065885e-06 5.2570603e-07 -0.006545773 0 7817300 -0.0065457752 -0.0065457752 -1.2392201e-06 -1.5778725e-06 -2.6610912e-06 5.2130347e-07 -0.0065457752 0 7817400 -0.0065457774 -0.0065457774 -1.2171249e-06 -1.5515554e-06 -2.6165863e-06 5.1676707e-07 -0.0065457774 0 7817500 -0.0065457795 -0.0065457795 -1.1955847e-06 -1.525816e-06 -2.5730499e-06 5.1211196e-07 -0.0065457795 0 7817600 -0.0065457815 -0.0065457815 -1.1745823e-06 -1.5006401e-06 -2.5304591e-06 5.073523e-07 -0.0065457815 0 7817700 -0.0065457835 -0.0065457835 -1.1541013e-06 -1.4760139e-06 -2.4887911e-06 5.025012e-07 -0.0065457835 0 7817800 -0.0065457855 -0.0065457855 -1.1341256e-06 -1.451924e-06 -2.448024e-06 4.9757102e-07 -0.0065457855 0 7817900 -0.0065457874 -0.0065457874 -1.1146401e-06 -1.4283572e-06 -2.4081362e-06 4.9257315e-07 -0.0065457874 0 7818000 -0.0065457893 -0.0065457893 -1.0956298e-06 -1.4053007e-06 -2.3691069e-06 4.8751827e-07 -0.0065457893 0 7818100 -0.0065457912 -0.0065457912 -1.0770805e-06 -1.3827423e-06 -2.3309155e-06 4.8241632e-07 -0.0065457912 0 7818200 -0.006545793 -0.006545793 -1.0589784e-06 -1.3606696e-06 -2.2935421e-06 4.7727649e-07 -0.006545793 0 7818300 -0.0065457948 -0.0065457948 -1.0413103e-06 -1.339071e-06 -2.2569672e-06 4.7210735e-07 -0.0065457948 0 7818400 -0.0065457966 -0.0065457966 -1.0240633e-06 -1.3179348e-06 -2.2211718e-06 4.6691686e-07 -0.0065457966 0 7818500 -0.0065457983 -0.0065457983 -1.007225e-06 -1.29725e-06 -2.1861374e-06 4.6171237e-07 -0.0065457983 0 7818600 -0.0065458 -0.0065458 -9.9078354e-07 -1.2770055e-06 -2.1518458e-06 4.5650073e-07 -0.0065458 0 7818700 -0.0065458017 -0.0065458017 -9.7472734e-07 -1.2571908e-06 -2.1182795e-06 4.5128824e-07 -0.0065458017 0 7818800 -0.0065458033 -0.0065458033 -9.5904526e-07 -1.2377954e-06 -2.0854212e-06 4.4608075e-07 -0.0065458033 0 7818900 -0.006545805 -0.006545805 -9.4372654e-07 -1.2188092e-06 -2.0532541e-06 4.4088362e-07 -0.006545805 0 7819000 -0.0065458065 -0.0065458065 -9.2876078e-07 -1.2002224e-06 -2.0217618e-06 4.3570184e-07 -0.0065458065 0 7819100 -0.0065458081 -0.0065458081 -9.1413792e-07 -1.1820254e-06 -1.9909284e-06 4.3053998e-07 -0.0065458081 0 7819200 -0.0065458096 -0.0065458096 -8.9984826e-07 -1.1642088e-06 -1.9607382e-06 4.2540221e-07 -0.0065458096 0 7819300 -0.0065458112 -0.0065458112 -8.858824e-07 -1.1467634e-06 -1.9311762e-06 4.202924e-07 -0.0065458112 0 7819400 -0.0065458126 -0.0065458126 -8.7223126e-07 -1.1296805e-06 -1.9022273e-06 4.1521407e-07 -0.0065458126 0 7819500 -0.0065458141 -0.0065458141 -8.5888604e-07 -1.1129514e-06 -1.8738772e-06 4.1017043e-07 -0.0065458141 0 7819600 -0.0065458156 -0.0065458156 -8.4583827e-07 -1.0965675e-06 -1.8461117e-06 4.0516443e-07 -0.0065458156 0 7819700 -0.006545817 -0.006545817 -8.3307972e-07 -1.0805207e-06 -1.8189171e-06 4.0019868e-07 -0.006545817 0 7819800 -0.0065458184 -0.0065458184 -8.2060243e-07 -1.064803e-06 -1.79228e-06 3.9527565e-07 -0.0065458184 0 7819900 -0.0065458197 -0.0065458197 -8.0839871e-07 -1.0494064e-06 -1.7661871e-06 3.9039746e-07 -0.0065458197 0 7820000 -0.0065458211 -0.0065458211 -7.964611e-07 -1.0343235e-06 -1.7406259e-06 3.8556611e-07 -0.0065458211 0 7820100 -0.0065458224 -0.0065458224 -7.847824e-07 -1.0195468e-06 -1.7155837e-06 3.8078334e-07 -0.0065458224 0 7820200 -0.0065458238 -0.0065458238 -7.7335561e-07 -1.005069e-06 -1.6910485e-06 3.7605069e-07 -0.0065458238 0 7820300 -0.006545825 -0.006545825 -7.6217398e-07 -9.9088314e-07 -1.6670083e-06 3.7136955e-07 -0.006545825 0 7820400 -0.0065458263 -0.0065458263 -7.5123095e-07 -9.7698226e-07 -1.6434517e-06 3.6674114e-07 -0.0065458263 0 7820500 -0.0065458276 -0.0065458276 -7.4052016e-07 -9.6335968e-07 -1.6203673e-06 3.6216651e-07 -0.0065458276 0 7820600 -0.0065458288 -0.0065458288 -7.3003548e-07 -9.5000885e-07 -1.5977441e-06 3.5764656e-07 -0.0065458288 0 7820700 -0.0065458301 -0.0065458301 -7.1977095e-07 -9.3692344e-07 -1.5755715e-06 3.5318208e-07 -0.0065458301 0 7820800 -0.0065458313 -0.0065458313 -7.0972076e-07 -9.240972e-07 -1.5538388e-06 3.4877373e-07 -0.0065458313 0 7820900 -0.0065458324 -0.0065458324 -6.9987936e-07 -9.1152409e-07 -1.532536e-06 3.4442201e-07 -0.0065458324 0 7821000 -0.0065458336 -0.0065458336 -6.9024129e-07 -8.991982e-07 -1.511653e-06 3.4012737e-07 -0.0065458336 0 7821100 -0.0065458348 -0.0065458348 -6.8080128e-07 -8.8711378e-07 -1.4911802e-06 3.3589012e-07 -0.0065458348 0 7821200 -0.0065458359 -0.0065458359 -6.7155425e-07 -8.7526523e-07 -1.471108e-06 3.3171051e-07 -0.0065458359 0 7821300 -0.0065458371 -0.0065458371 -6.6249522e-07 -8.6364704e-07 -1.4514273e-06 3.2758866e-07 -0.0065458371 0 7821400 -0.0065458382 -0.0065458382 -6.5361941e-07 -8.5225393e-07 -1.432129e-06 3.2352464e-07 -0.0065458382 0 7821500 -0.0065458393 -0.0065458393 -6.4492216e-07 -8.4108067e-07 -1.4132043e-06 3.1951845e-07 -0.0065458393 0 7821600 -0.0065458404 -0.0065458404 -6.3639893e-07 -8.3012219e-07 -1.3946446e-06 3.1556999e-07 -0.0065458404 0 7821700 -0.0065458414 -0.0065458414 -6.2804534e-07 -8.1937355e-07 -1.3764416e-06 3.1167911e-07 -0.0065458414 0 7821800 -0.0065458425 -0.0065458425 -6.1985714e-07 -8.0882994e-07 -1.3585871e-06 3.0784564e-07 -0.0065458425 0 7821900 -0.0065458435 -0.0065458435 -6.1183018e-07 -7.9848665e-07 -1.3410732e-06 3.0406931e-07 -0.0065458435 0 7822000 -0.0065458446 -0.0065458446 -6.0396046e-07 -7.8833911e-07 -1.3238921e-06 3.0034981e-07 -0.0065458446 0 7822100 -0.0065458456 -0.0065458456 -5.9624408e-07 -7.7838283e-07 -1.3070362e-06 2.9668679e-07 -0.0065458456 0 7822141 -0.006545846 -0.006545846 -5.9312379e-07 -7.7435503e-07 -1.3002176e-06 2.952012e-07 -0.006545846 0 Loop time of 43.8361 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654552206789 -0.00654584598044 -0.00654584599051 Force two-norm initial, final = 4.19298e-05 3.17359e-06 Force max component initial, final = 4.03574e-05 7.69558e-07 Final line search alpha, max atom move = 1 7.69558e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.33 | 39.33 | 39.33 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2142 | 1.2142 | 1.2142 | 0.0 | 2.77 Output | 0.0034208 | 0.0034208 | 0.0034208 | 0.0 | 0.01 Modify | 0.027096 | 0.027096 | 0.027096 | 0.0 | 0.06 Other | | 3.261 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7822141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822141 -0.00654919 -0.00654919 -0.0048242714 0.0022673275 -0.00045984328 -0.016280298 -0.00654919 0 7822200 -0.0065492085 -0.0065492085 -5.2560107e-06 0.00010273869 6.8123989e-06 -0.00012531912 -0.0065492085 0 7822300 -0.0065492202 -0.0065492202 -3.9630633e-06 -2.8666845e-06 -7.7534941e-06 -1.2690112e-06 -0.0065492202 0 7822400 -0.0065492315 -0.0065492315 -3.8579766e-06 -2.9620495e-06 -7.5031234e-06 -1.1087569e-06 -0.0065492315 0 7822500 -0.0065492424 -0.0065492424 -3.7567488e-06 -2.9012321e-06 -7.3564059e-06 -1.0126083e-06 -0.0065492424 0 7822600 -0.0065492529 -0.0065492529 -3.6591015e-06 -2.8416168e-06 -7.2132915e-06 -9.2239618e-07 -0.0065492529 0 7822700 -0.006549263 -0.006549263 -3.5648817e-06 -2.7835274e-06 -7.0733654e-06 -8.3775247e-07 -0.006549263 0 7822800 -0.0065492728 -0.0065492728 -3.4739438e-06 -2.7269182e-06 -6.9365533e-06 -7.5836e-07 -0.0065492728 0 7822900 -0.0065492822 -0.0065492822 -3.3861494e-06 -2.6717447e-06 -6.802784e-06 -6.8391945e-07 -0.0065492822 0 7823000 -0.0065492913 -0.0065492913 -3.3013666e-06 -2.617964e-06 -6.6719878e-06 -6.1414812e-07 -0.0065492913 0 7823100 -0.0065493002 -0.0065493002 -3.2194701e-06 -2.5655345e-06 -6.5440969e-06 -5.4877907e-07 -0.0065493002 0 7823200 -0.0065493087 -0.0065493087 -3.1403405e-06 -2.5144164e-06 -6.4190448e-06 -4.8756027e-07 -0.0065493087 0 7823300 -0.0065493169 -0.0065493169 -3.0638639e-06 -2.4645714e-06 -6.2967668e-06 -4.3025369e-07 -0.0065493169 0 7823400 -0.0065493249 -0.0065493249 -2.9899322e-06 -2.4159624e-06 -6.1771996e-06 -3.7663459e-07 -0.0065493249 0 7823500 -0.0065493326 -0.0065493326 -2.918442e-06 -2.3685536e-06 -6.0602815e-06 -3.2649075e-07 -0.0065493326 0 7823600 -0.00654934 -0.00654934 -2.8492949e-06 -2.3223107e-06 -5.9459521e-06 -2.7962175e-07 -0.00654934 0 7823700 -0.0065493473 -0.0065493473 -2.7823971e-06 -2.2772004e-06 -5.8341525e-06 -2.3583838e-07 -0.0065493473 0 7823800 -0.0065493543 -0.0065493543 -2.7176592e-06 -2.2331905e-06 -5.7248251e-06 -1.9496193e-07 -0.0065493543 0 7823900 -0.0065493611 -0.0065493611 -2.6549958e-06 -2.1902501e-06 -5.6179135e-06 -1.568237e-07 -0.0065493611 0 7824000 -0.0065493677 -0.0065493677 -2.5943254e-06 -2.1483492e-06 -5.5133627e-06 -1.2126437e-07 -0.0065493677 0 7824100 -0.006549374 -0.006549374 -2.5355705e-06 -2.1074588e-06 -5.4111191e-06 -8.8133528e-08 -0.006549374 0 7824200 -0.0065493803 -0.0065493803 -2.4786567e-06 -2.0675509e-06 -5.31113e-06 -5.7289162e-08 -0.0065493803 0 7824300 -0.0065493863 -0.0065493863 -2.4235132e-06 -2.0285984e-06 -5.2133441e-06 -2.8597161e-08 -0.0065493863 0 7824400 -0.0065493921 -0.0065493921 -2.3700724e-06 -1.9905752e-06 -5.1177111e-06 -1.9309391e-09 -0.0065493921 0 7824500 -0.0065493978 -0.0065493978 -2.3182696e-06 -1.9534558e-06 -5.0241821e-06 2.2829014e-08 -0.0065493978 0 7824600 -0.0065494034 -0.0065494034 -2.268043e-06 -1.9172156e-06 -4.9327089e-06 4.5795534e-08 -0.0065494034 0 7824700 -0.0065494087 -0.0065494087 -2.2193335e-06 -1.881831e-06 -4.8432448e-06 6.7075117e-08 -0.0065494087 0 7824800 -0.006549414 -0.006549414 -2.1720848e-06 -1.8472789e-06 -4.7557437e-06 8.6768303e-08 -0.006549414 0 7824900 -0.0065494191 -0.0065494191 -2.1262426e-06 -1.8135369e-06 -4.670161e-06 1.0497e-07 -0.0065494191 0 7825000 -0.006549424 -0.006549424 -2.0817555e-06 -1.7805835e-06 -4.5864528e-06 1.2176977e-07 -0.006549424 0 7825100 -0.0065494289 -0.0065494289 -2.0385739e-06 -1.7483976e-06 -4.5045762e-06 1.3725214e-07 -0.0065494289 0 7825200 -0.0065494336 -0.0065494336 -1.9966505e-06 -1.716959e-06 -4.4244893e-06 1.5149688e-07 -0.0065494336 0 7825300 -0.0065494381 -0.0065494381 -1.95594e-06 -1.6862479e-06 -4.3461512e-06 1.6457929e-07 -0.0065494381 0 7825400 -0.0065494426 -0.0065494426 -1.916399e-06 -1.6562453e-06 -4.2695219e-06 1.7657037e-07 -0.0065494426 0 7825500 -0.006549447 -0.006549447 -1.8779859e-06 -1.6269326e-06 -4.1945622e-06 1.8753718e-07 -0.006549447 0 7825600 -0.0065494512 -0.0065494512 -1.8406609e-06 -1.5982917e-06 -4.1212338e-06 1.9754291e-07 -0.0065494512 0 7825700 -0.0065494554 -0.0065494554 -1.8043858e-06 -1.5703053e-06 -4.0494994e-06 2.0664723e-07 -0.0065494554 0 7825800 -0.0065494595 -0.0065494595 -1.7691241e-06 -1.5429563e-06 -3.9793223e-06 2.1490639e-07 -0.0065494595 0 7825900 -0.0065494634 -0.0065494634 -1.7348406e-06 -1.5162283e-06 -3.9106669e-06 2.2237346e-07 -0.0065494634 0 7826000 -0.0065494673 -0.0065494673 -1.7015017e-06 -1.4901053e-06 -3.8434982e-06 2.2909847e-07 -0.0065494673 0 7826100 -0.0065494711 -0.0065494711 -1.669075e-06 -1.4645718e-06 -3.777782e-06 2.3512862e-07 -0.0065494711 0 7826200 -0.0065494748 -0.0065494748 -1.6375297e-06 -1.4396126e-06 -3.7134849e-06 2.4050839e-07 -0.0065494748 0 7826300 -0.0065494784 -0.0065494784 -1.606836e-06 -1.4152133e-06 -3.6505744e-06 2.4527972e-07 -0.0065494784 0 7826400 -0.006549482 -0.006549482 -1.5769652e-06 -1.3913594e-06 -3.5890185e-06 2.4948215e-07 -0.006549482 0 7826500 -0.0065494854 -0.0065494854 -1.5478901e-06 -1.3680372e-06 -3.5287861e-06 2.5315294e-07 -0.0065494854 0 7826600 -0.0065494888 -0.0065494888 -1.5195842e-06 -1.3452332e-06 -3.4698466e-06 2.5632721e-07 -0.0065494888 0 7826700 -0.0065494921 -0.0065494921 -1.4920222e-06 -1.3229343e-06 -3.4121705e-06 2.5903804e-07 -0.0065494921 0 7826800 -0.0065494954 -0.0065494954 -1.4651799e-06 -1.3011278e-06 -3.3557284e-06 2.6131658e-07 -0.0065494954 0 7826900 -0.0065494986 -0.0065494986 -1.4390338e-06 -1.2798015e-06 -3.3004921e-06 2.6319219e-07 -0.0065494986 0 7827000 -0.0065495017 -0.0065495017 -1.4135614e-06 -1.2589432e-06 -3.2464337e-06 2.6469253e-07 -0.0065495017 0 7827100 -0.0065495048 -0.0065495048 -1.3887412e-06 -1.2385412e-06 -3.1935261e-06 2.6584362e-07 -0.0065495048 0 7827200 -0.0065495078 -0.0065495078 -1.3645523e-06 -1.2185842e-06 -3.1417427e-06 2.6666997e-07 -0.0065495078 0 7827300 -0.0065495107 -0.0065495107 -1.3409748e-06 -1.1990612e-06 -3.0910577e-06 2.6719463e-07 -0.0065495107 0 7827400 -0.0065495136 -0.0065495136 -1.3179893e-06 -1.1799614e-06 -3.0414458e-06 2.674393e-07 -0.0065495136 0 7827500 -0.0065495165 -0.0065495165 -1.2955773e-06 -1.1612742e-06 -2.9928821e-06 2.6742443e-07 -0.0065495165 0 7827600 -0.0065495193 -0.0065495193 -1.273721e-06 -1.1429896e-06 -2.9453426e-06 2.6716919e-07 -0.0065495193 0 7827700 -0.006549522 -0.006549522 -1.2524032e-06 -1.1250976e-06 -2.8988035e-06 2.6669164e-07 -0.006549522 0 7827800 -0.0065495247 -0.0065495247 -1.2316072e-06 -1.1075886e-06 -2.8532419e-06 2.6600879e-07 -0.0065495247 0 7827900 -0.0065495273 -0.0065495273 -1.2113173e-06 -1.0904532e-06 -2.8086352e-06 2.6513657e-07 -0.0065495273 0 7828000 -0.0065495299 -0.0065495299 -1.1915179e-06 -1.0736822e-06 -2.7649615e-06 2.6408997e-07 -0.0065495299 0 7828100 -0.0065495325 -0.0065495325 -1.1721942e-06 -1.0572667e-06 -2.7221991e-06 2.6288308e-07 -0.0065495325 0 7828200 -0.006549535 -0.006549535 -1.153332e-06 -1.0411982e-06 -2.6803271e-06 2.6152913e-07 -0.006549535 0 7828300 -0.0065495375 -0.0065495375 -1.1349175e-06 -1.0254681e-06 -2.639325e-06 2.6004053e-07 -0.0065495375 0 7828400 -0.0065495399 -0.0065495399 -1.1169374e-06 -1.0100682e-06 -2.5991728e-06 2.5842892e-07 -0.0065495399 0 7828500 -0.0065495423 -0.0065495423 -1.0993788e-06 -9.9499065e-07 -2.5598509e-06 2.5670524e-07 -0.0065495423 0 7828600 -0.0065495446 -0.0065495446 -1.0822293e-06 -9.8022756e-07 -2.5213401e-06 2.5487973e-07 -0.0065495446 0 7828700 -0.0065495469 -0.0065495469 -1.0654771e-06 -9.6577138e-07 -2.4836219e-06 2.5296199e-07 -0.0065495469 0 7828800 -0.0065495492 -0.0065495492 -1.0491106e-06 -9.5161471e-07 -2.446678e-06 2.5096104e-07 -0.0065495492 0 7828900 -0.0065495514 -0.0065495514 -1.0331185e-06 -9.3775037e-07 -2.4104906e-06 2.4888529e-07 -0.0065495514 0 7829000 -0.0065495537 -0.0065495537 -1.0174903e-06 -9.2417137e-07 -2.3750422e-06 2.4674262e-07 -0.0065495537 0 7829100 -0.0065495558 -0.0065495558 -1.0022155e-06 -9.1087088e-07 -2.3403161e-06 2.4454045e-07 -0.0065495558 0 7829200 -0.006549558 -0.006549558 -9.8728404e-07 -8.9784226e-07 -2.3062955e-06 2.4228563e-07 -0.006549558 0 7829300 -0.0065495601 -0.0065495601 -9.7268621e-07 -8.8507902e-07 -2.2729643e-06 2.3998465e-07 -0.0065495601 0 7829400 -0.0065495621 -0.0065495621 -9.5841266e-07 -8.7257488e-07 -2.2403066e-06 2.3764353e-07 -0.0065495621 0 7829500 -0.0065495642 -0.0065495642 -9.4445433e-07 -8.603237e-07 -2.2083072e-06 2.3526788e-07 -0.0065495642 0 7829600 -0.0065495662 -0.0065495662 -9.3080243e-07 -8.4831946e-07 -2.1769508e-06 2.3286295e-07 -0.0065495662 0 7829700 -0.0065495682 -0.0065495682 -9.1744849e-07 -8.3655637e-07 -2.1462227e-06 2.3043365e-07 -0.0065495682 0 7829800 -0.0065495702 -0.0065495702 -9.0438432e-07 -8.2502872e-07 -2.1161087e-06 2.2798451e-07 -0.0065495702 0 7829900 -0.0065495721 -0.0065495721 -8.9160198e-07 -8.1373099e-07 -2.0865947e-06 2.2551978e-07 -0.0065495721 0 7830000 -0.006549574 -0.006549574 -8.790938e-07 -8.0265776e-07 -2.057667e-06 2.230434e-07 -0.006549574 0 7830100 -0.0065495759 -0.0065495759 -8.6685235e-07 -7.9180381e-07 -2.0293123e-06 2.2055904e-07 -0.0065495759 0 7830200 -0.0065495777 -0.0065495777 -8.5487042e-07 -7.8116397e-07 -2.0015174e-06 2.180701e-07 -0.0065495777 0 7830300 -0.0065495796 -0.0065495796 -8.4314108e-07 -7.7073328e-07 -1.9742697e-06 2.1557971e-07 -0.0065495796 0 7830400 -0.0065495814 -0.0065495814 -8.3165757e-07 -7.6050686e-07 -1.9475566e-06 2.130908e-07 -0.0065495814 0 7830500 -0.0065495832 -0.0065495832 -8.2041335e-07 -7.5047996e-07 -1.9213662e-06 2.106061e-07 -0.0065495832 0 7830600 -0.0065495849 -0.0065495849 -8.0940212e-07 -7.4064797e-07 -1.8956865e-06 2.0812806e-07 -0.0065495849 0 7830700 -0.0065495867 -0.0065495867 -7.9861774e-07 -7.3100636e-07 -1.8705059e-06 2.05659e-07 -0.0065495867 0 7830800 -0.0065495884 -0.0065495884 -7.8805428e-07 -7.2155074e-07 -1.8458131e-06 2.0320104e-07 -0.0065495884 0 7830900 -0.0065495901 -0.0065495901 -7.7770598e-07 -7.1227684e-07 -1.8215972e-06 2.0075611e-07 -0.0065495901 0 7831000 -0.0065495917 -0.0065495917 -7.6756726e-07 -7.0318047e-07 -1.7978473e-06 1.9832602e-07 -0.0065495917 0 7831100 -0.0065495934 -0.0065495934 -7.5763272e-07 -6.9425757e-07 -1.774553e-06 1.9591239e-07 -0.0065495934 0 7831200 -0.006549595 -0.006549595 -7.4789713e-07 -6.8550416e-07 -1.7517039e-06 1.9351672e-07 -0.006549595 0 7831300 -0.0065495966 -0.0065495966 -7.3835539e-07 -6.7691637e-07 -1.7292902e-06 1.9114035e-07 -0.0065495966 0 7831400 -0.0065495982 -0.0065495982 -7.2900258e-07 -6.6849041e-07 -1.7073019e-06 1.8878456e-07 -0.0065495982 0 7831500 -0.0065495998 -0.0065495998 -7.1983392e-07 -6.6022264e-07 -1.6857296e-06 1.8645043e-07 -0.0065495998 0 7831600 -0.0065496014 -0.0065496014 -7.1084476e-07 -6.5210943e-07 -1.6645639e-06 1.84139e-07 -0.0065496014 0 7831700 -0.0065496029 -0.0065496029 -7.0203062e-07 -6.441473e-07 -1.6437957e-06 1.8185115e-07 -0.0065496029 0 7831800 -0.0065496044 -0.0065496044 -6.9338711e-07 -6.3633284e-07 -1.6234162e-06 1.7958772e-07 -0.0065496044 0 7831900 -0.0065496059 -0.0065496059 -6.8491001e-07 -6.2866271e-07 -1.6034167e-06 1.7734941e-07 -0.0065496059 0 7832000 -0.0065496074 -0.0065496074 -6.7659518e-07 -6.2113367e-07 -1.5837888e-06 1.7513688e-07 -0.0065496074 0 7832100 -0.0065496089 -0.0065496089 -6.6843866e-07 -6.1374256e-07 -1.5645241e-06 1.7295066e-07 -0.0065496089 0 7832141 -0.0065496095 -0.0065496095 -6.6513933e-07 -6.1075135e-07 -1.5567287e-06 1.7206206e-07 -0.0065496095 0 Loop time of 43.851 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654919000275 -0.00654960948077 -0.00654960949533 Force two-norm initial, final = 4.48786e-05 3.81533e-06 Force max component initial, final = 4.30693e-05 9.24535e-07 Final line search alpha, max atom move = 1 9.24535e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.455 | 39.455 | 39.455 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95781 | 0.95781 | 0.95781 | 0.0 | 2.18 Output | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 0.01 Modify | 0.010837 | 0.010837 | 0.010837 | 0.0 | 0.02 Other | | 3.424 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7832141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7832141 -0.0065532089 -0.0065532089 -0.0051263552 0.0016571038 -0.0003372033 -0.016698966 -0.0065532089 0 7832200 -0.0065532288 -0.0065532288 -5.2574332e-06 9.5202547e-05 1.78267e-05 -0.00012880155 -0.0065532288 0 7832300 -0.0065532422 -0.0065532422 -3.9446047e-06 -1.4613588e-06 -8.2865432e-06 -2.0859121e-06 -0.0065532422 0 7832400 -0.0065532551 -0.0065532551 -3.8408867e-06 -1.5582944e-06 -8.0590393e-06 -1.9053264e-06 -0.0065532551 0 7832500 -0.0065532676 -0.0065532676 -3.7410028e-06 -1.5243586e-06 -7.9070143e-06 -1.7916356e-06 -0.0065532676 0 7832600 -0.0065532796 -0.0065532796 -3.6446844e-06 -1.4911629e-06 -7.7585289e-06 -1.6843616e-06 -0.0065532796 0 7832700 -0.0065532913 -0.0065532913 -3.551778e-06 -1.4589661e-06 -7.6132456e-06 -1.5831223e-06 -0.0065532913 0 7832800 -0.0065533025 -0.0065533025 -3.4621376e-06 -1.4277309e-06 -7.471093e-06 -1.4875888e-06 -0.0065533025 0 7832900 -0.0065533134 -0.0065533134 -3.3756245e-06 -1.3974213e-06 -7.3320023e-06 -1.3974499e-06 -0.0065533134 0 7833000 -0.006553324 -0.006553324 -3.2921067e-06 -1.3680026e-06 -7.195906e-06 -1.3124115e-06 -0.006553324 0 7833100 -0.0065533342 -0.0065533342 -3.2114585e-06 -1.3394419e-06 -7.0627384e-06 -1.2321952e-06 -0.0065533342 0 7833200 -0.0065533441 -0.0065533441 -3.1335601e-06 -1.3117075e-06 -6.9324352e-06 -1.1565376e-06 -0.0065533441 0 7833300 -0.0065533537 -0.0065533537 -3.0582976e-06 -1.2847696e-06 -6.8049335e-06 -1.0851897e-06 -0.0065533537 0 7833400 -0.006553363 -0.006553363 -2.9855624e-06 -1.2585993e-06 -6.680172e-06 -1.017916e-06 -0.006553363 0 7833500 -0.006553372 -0.006553372 -2.915251e-06 -1.2331691e-06 -6.5580904e-06 -9.544936e-07 -0.006553372 0 7833600 -0.0065533808 -0.0065533808 -2.8472649e-06 -1.2084528e-06 -6.4386302e-06 -8.9471166e-07 -0.0065533808 0 7833700 -0.0065533893 -0.0065533893 -2.7815099e-06 -1.1844253e-06 -6.3217337e-06 -8.3837075e-07 -0.0065533893 0 7833800 -0.0065533975 -0.0065533975 -2.7178965e-06 -1.1610624e-06 -6.207345e-06 -7.8528221e-07 -0.0065533975 0 7833900 -0.0065534055 -0.0065534055 -2.6563392e-06 -1.1383412e-06 -6.0954089e-06 -7.3526755e-07 -0.0065534055 0 7834000 -0.0065534133 -0.0065534133 -2.5967564e-06 -1.1162396e-06 -5.9858716e-06 -6.8815789e-07 -0.0065534133 0 7834100 -0.0065534209 -0.0065534209 -2.5390702e-06 -1.0947365e-06 -5.8786807e-06 -6.4379349e-07 -0.0065534209 0 7834200 -0.0065534282 -0.0065534282 -2.4832064e-06 -1.0738116e-06 -5.7737845e-06 -6.0202321e-07 -0.0065534282 0 7834300 -0.0065534354 -0.0065534354 -2.4290941e-06 -1.0534455e-06 -5.6711327e-06 -5.6270408e-07 -0.0065534354 0 7834400 -0.0065534424 -0.0065534424 -2.3766655e-06 -1.0336197e-06 -5.570676e-06 -5.257008e-07 -0.0065534424 0 7834500 -0.0065534492 -0.0065534492 -2.3258559e-06 -1.0143161e-06 -5.4723661e-06 -4.9088542e-07 -0.0065534492 0 7834600 -0.0065534558 -0.0065534558 -2.2766035e-06 -9.9551778e-07 -5.3761558e-06 -4.5813686e-07 -0.0065534558 0 7834700 -0.0065534622 -0.0065534622 -2.2288492e-06 -9.7720819e-07 -5.2819989e-06 -4.2734058e-07 -0.0065534622 0 7834800 -0.0065534685 -0.0065534685 -2.1825366e-06 -9.5937153e-07 -5.1898502e-06 -3.9838823e-07 -0.0065534685 0 7834900 -0.0065534746 -0.0065534746 -2.1376117e-06 -9.4199263e-07 -5.0996653e-06 -3.7117729e-07 -0.0065534746 0 7835000 -0.0065534806 -0.0065534806 -2.0940229e-06 -9.250569e-07 -5.011401e-06 -3.4561079e-07 -0.0065534806 0 7835100 -0.0065534864 -0.0065534864 -2.0517207e-06 -9.0855031e-07 -4.9250149e-06 -3.2159698e-07 -0.0065534864 0 7835200 -0.0065534921 -0.0065534921 -2.010658e-06 -8.9245939e-07 -4.8404654e-06 -2.9904911e-07 -0.0065534921 0 7835300 -0.0065534977 -0.0065534977 -1.9707894e-06 -8.7677115e-07 -4.757712e-06 -2.7788506e-07 -0.0065534977 0 7835400 -0.0065535031 -0.0065535031 -1.9320717e-06 -8.6147313e-07 -4.6767149e-06 -2.5802718e-07 -0.0065535031 0 7835500 -0.0065535084 -0.0065535084 -1.8944635e-06 -8.465533e-07 -4.5974352e-06 -2.3940203e-07 -0.0065535084 0 7835600 -0.0065535136 -0.0065535136 -1.857925e-06 -8.320001e-07 -4.5198348e-06 -2.2194013e-07 -0.0065535136 0 7835700 -0.0065535187 -0.0065535187 -1.8224182e-06 -8.178024e-07 -4.4438765e-06 -2.0557576e-07 -0.0065535187 0 7835800 -0.0065535236 -0.0065535236 -1.7879067e-06 -8.0394949e-07 -4.3695239e-06 -1.9024679e-07 -0.0065535236 0 7835900 -0.0065535285 -0.0065535285 -1.7543555e-06 -7.9043099e-07 -4.2967412e-06 -1.7589441e-07 -0.0065535285 0 7836000 -0.0065535333 -0.0065535333 -1.7217312e-06 -7.7723696e-07 -4.2254935e-06 -1.6246305e-07 -0.0065535333 0 7836100 -0.0065535379 -0.0065535379 -1.6900016e-06 -7.643578e-07 -4.1557468e-06 -1.4990015e-07 -0.0065535379 0 7836200 -0.0065535425 -0.0065535425 -1.6591359e-06 -7.5178424e-07 -4.0874675e-06 -1.3815597e-07 -0.0065535425 0 7836300 -0.0065535469 -0.0065535469 -1.6291046e-06 -7.3950734e-07 -4.020623e-06 -1.2718351e-07 -0.0065535469 0 7836400 -0.0065535513 -0.0065535513 -1.5998794e-06 -7.2751848e-07 -3.9551813e-06 -1.1693833e-07 -0.0065535513 0 7836500 -0.0065535556 -0.0065535556 -1.571433e-06 -7.1580933e-07 -3.8911111e-06 -1.0737841e-07 -0.0065535556 0 7836600 -0.0065535598 -0.0065535598 -1.5437392e-06 -7.0437188e-07 -3.8283818e-06 -9.8464e-08 -0.0065535598 0 7836700 -0.0065535639 -0.0065535639 -1.5167731e-06 -6.9319834e-07 -3.7669635e-06 -9.0157565e-08 -0.0065535639 0 7836800 -0.006553568 -0.006553568 -1.4905105e-06 -6.8228124e-07 -3.7068268e-06 -8.2423587e-08 -0.006553568 0 7836900 -0.006553572 -0.006553572 -1.4649283e-06 -6.7161334e-07 -3.647943e-06 -7.5228511e-08 -0.006553572 0 7837000 -0.0065535759 -0.0065535759 -1.4400042e-06 -6.6118764e-07 -3.5902843e-06 -6.8540616e-08 -0.0065535759 0 7837100 -0.0065535797 -0.0065535797 -1.4157168e-06 -6.5099736e-07 -3.5338231e-06 -6.2329911e-08 -0.0065535797 0 7837200 -0.0065535835 -0.0065535835 -1.3920456e-06 -6.4103598e-07 -3.4785326e-06 -5.6568087e-08 -0.0065535835 0 7837300 -0.0065535872 -0.0065535872 -1.3689707e-06 -6.3129719e-07 -3.4243867e-06 -5.1228361e-08 -0.0065535872 0 7837400 -0.0065535908 -0.0065535908 -1.3464733e-06 -6.2177487e-07 -3.3713596e-06 -4.6285441e-08 -0.0065535908 0 7837500 -0.0065535944 -0.0065535944 -1.3245349e-06 -6.1246308e-07 -3.3194263e-06 -4.171544e-08 -0.0065535944 0 7837600 -0.0065535979 -0.0065535979 -1.3031381e-06 -6.0335613e-07 -3.2685623e-06 -3.7495783e-08 -0.0065535979 0 7837700 -0.0065536013 -0.0065536013 -1.2822658e-06 -5.9444847e-07 -3.2187436e-06 -3.360516e-08 -0.0065536013 0 7837800 -0.0065536047 -0.0065536047 -1.2619017e-06 -5.8573473e-07 -3.1699468e-06 -3.0023423e-08 -0.0065536047 0 7837900 -0.0065536081 -0.0065536081 -1.2420301e-06 -5.772097e-07 -3.122149e-06 -2.673156e-08 -0.0065536081 0 7838000 -0.0065536114 -0.0065536114 -1.2226359e-06 -5.688684e-07 -3.0753276e-06 -2.3711616e-08 -0.0065536114 0 7838100 -0.0065536146 -0.0065536146 -1.2037045e-06 -5.6070592e-07 -3.0294609e-06 -2.0946637e-08 -0.0065536146 0 7838200 -0.0065536178 -0.0065536178 -1.1852219e-06 -5.5271756e-07 -2.9845275e-06 -1.8420627e-08 -0.0065536178 0 7838300 -0.006553621 -0.006553621 -1.1671745e-06 -5.4489875e-07 -2.9405062e-06 -1.6118495e-08 -0.006553621 0 7838400 -0.006553624 -0.006553624 -1.1495493e-06 -5.3724505e-07 -2.8973768e-06 -1.4025973e-08 -0.006553624 0 7838500 -0.0065536271 -0.0065536271 -1.1323337e-06 -5.2975216e-07 -2.8551193e-06 -1.2129597e-08 -0.0065536271 0 7838600 -0.0065536301 -0.0065536301 -1.1155155e-06 -5.2241592e-07 -2.8137139e-06 -1.0416717e-08 -0.0065536301 0 7838700 -0.0065536331 -0.0065536331 -1.0990831e-06 -5.1523229e-07 -2.7731417e-06 -8.8753423e-09 -0.0065536331 0 7838800 -0.006553636 -0.006553636 -1.0830252e-06 -5.0819737e-07 -2.7333839e-06 -7.494186e-09 -0.006553636 0 7838900 -0.0065536388 -0.0065536388 -1.0673308e-06 -5.0130734e-07 -2.6944224e-06 -6.2626175e-09 -0.0065536388 0 7839000 -0.0065536417 -0.0065536417 -1.0519894e-06 -4.9455853e-07 -2.6562392e-06 -5.1705939e-09 -0.0065536417 0 7839100 -0.0065536445 -0.0065536445 -1.036991e-06 -4.8794736e-07 -2.6188169e-06 -4.2086606e-09 -0.0065536445 0 7839200 -0.0065536472 -0.0065536472 -1.0223256e-06 -4.8147035e-07 -2.5821385e-06 -3.367906e-09 -0.0065536472 0 7839300 -0.0065536499 -0.0065536499 -1.0079838e-06 -4.7512413e-07 -2.5461873e-06 -2.6399215e-09 -0.0065536499 0 7839400 -0.0065536526 -0.0065536526 -9.9395645e-07 -4.6890546e-07 -2.5109471e-06 -2.0168221e-09 -0.0065536526 0 7839500 -0.0065536553 -0.0065536553 -9.8023472e-07 -4.6281112e-07 -2.4764019e-06 -1.4911497e-09 -0.0065536553 0 7839600 -0.0065536579 -0.0065536579 -9.6681004e-07 -4.5683806e-07 -2.4425362e-06 -1.0558566e-09 -0.0065536579 0 7839700 -0.0065536605 -0.0065536605 -9.5367418e-07 -4.5098328e-07 -2.4093349e-06 -7.0439315e-10 -0.0065536605 0 7839800 -0.006553663 -0.006553663 -9.4081913e-07 -4.4524386e-07 -2.376783e-06 -4.3052947e-10 -0.006553663 0 7839900 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-0.0065536868 -0.0065536868 -8.2613314e-07 -3.9361089e-07 -2.0839568e-06 -8.3175818e-10 -0.0065536868 0 7840900 -0.0065536891 -0.0065536891 -8.159088e-07 -3.8897044e-07 -2.0576624e-06 -1.0935524e-09 -0.0065536891 0 7841000 -0.0065536913 -0.0065536913 -8.0588741e-07 -3.844162e-07 -2.031864e-06 -1.3820228e-09 -0.0065536913 0 7841100 -0.0065536935 -0.0065536935 -7.9606376e-07 -3.7994617e-07 -2.0065507e-06 -1.6944542e-09 -0.0065536935 0 7841200 -0.0065536956 -0.0065536956 -7.8643276e-07 -3.7555838e-07 -1.9817116e-06 -2.0282686e-09 -0.0065536956 0 7841300 -0.0065536978 -0.0065536978 -7.7698951e-07 -3.7125093e-07 -1.9573365e-06 -2.3811037e-09 -0.0065536978 0 7841400 -0.0065536999 -0.0065536999 -7.6772923e-07 -3.6702195e-07 -1.933415e-06 -2.7507187e-09 -0.0065536999 0 7841500 -0.006553702 -0.006553702 -7.586473e-07 -3.6286964e-07 -1.9099373e-06 -3.1349986e-09 -0.006553702 0 7841600 -0.006553704 -0.006553704 -7.4973924e-07 -3.5879225e-07 -1.8868934e-06 -3.5320333e-09 -0.006553704 0 7841700 -0.0065537061 -0.0065537061 -7.410007e-07 -3.5478804e-07 -1.8642741e-06 -3.9399937e-09 -0.0065537061 0 7841800 -0.0065537081 -0.0065537081 -7.3242746e-07 -3.5085536e-07 -1.8420699e-06 -4.3571742e-09 -0.0065537081 0 7841900 -0.0065537101 -0.0065537101 -7.2401543e-07 -3.4699257e-07 -1.8202717e-06 -4.7820087e-09 -0.0065537101 0 7842000 -0.0065537121 -0.0065537121 -7.1576064e-07 -3.4319812e-07 -1.7988708e-06 -5.2130314e-09 -0.0065537121 0 7842100 -0.006553714 -0.006553714 -7.0765922e-07 -3.3947043e-07 -1.7778584e-06 -5.6488739e-09 -0.006553714 0 7842141 -0.0065537148 -0.0065537148 -7.0438111e-07 -3.3796104e-07 -1.7693536e-06 -5.8286596e-09 -0.0065537148 0 Loop time of 43.9393 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655320893528 -0.00655371482233 -0.00655371484177 Force two-norm initial, final = 4.59169e-05 4.40915e-06 Force max component initial, final = 4.41583e-05 1.05588e-06 Final line search alpha, max atom move = 1 1.05588e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.335 | 39.335 | 39.335 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0876 | 1.0876 | 1.0876 | 0.0 | 2.48 Output | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.05 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.32 Other | | 3.352 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7842141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842141 -0.0065572646 -0.0065572646 -0.0049830273 0.0012975888 -0.00011193607 -0.016134735 -0.0065572646 0 7842200 -0.0065572839 -0.0065572839 -4.8368071e-06 8.6978483e-05 2.4456104e-05 -0.00012594501 -0.0065572839 0 7842300 -0.0065572977 -0.0065572977 -3.6115623e-06 1.0911305e-07 -8.3429027e-06 -2.6008973e-06 -0.0065572977 0 7842400 -0.006557311 -0.006557311 -3.5177815e-06 5.0644088e-09 -8.1393469e-06 -2.4190619e-06 -0.006557311 0 7842500 -0.006557324 -0.006557324 -3.4274926e-06 1.0462771e-08 -7.9896939e-06 -2.3032466e-06 -0.006557324 0 7842600 -0.0065573365 -0.0065573365 -3.340459e-06 1.5623606e-08 -7.8434174e-06 -2.1935832e-06 -0.0065573365 0 7842700 -0.0065573486 -0.0065573486 -3.2565396e-06 2.0337744e-08 -7.7002432e-06 -2.0897133e-06 -0.0065573486 0 7842800 -0.0065573604 -0.0065573604 -3.1756001e-06 2.4632924e-08 -7.5601035e-06 -1.9913297e-06 -0.0065573604 0 7842900 -0.0065573718 -0.0065573718 -3.0975129e-06 2.8535852e-08 -7.4229329e-06 -1.8981418e-06 -0.0065573718 0 7843000 -0.0065573828 -0.0065573828 -3.0221566e-06 3.2071691e-08 -7.2886672e-06 -1.8098742e-06 -0.0065573828 0 7843100 -0.0065573935 -0.0065573935 -2.9494154e-06 3.5264122e-08 -7.157244e-06 -1.7262665e-06 -0.0065573935 0 7843200 -0.0065574039 -0.0065574039 -2.8791794e-06 3.8135451e-08 -7.0286018e-06 -1.6470718e-06 -0.0065574039 0 7843300 -0.006557414 -0.006557414 -2.8113435e-06 4.0706694e-08 -6.9026809e-06 -1.5720564e-06 -0.006557414 0 7843400 -0.0065574239 -0.0065574239 -2.745808e-06 4.2997597e-08 -6.7794226e-06 -1.5009991e-06 -0.0065574239 0 7843500 -0.0065574334 -0.0065574334 -2.6824777e-06 4.5026793e-08 -6.6587696e-06 -1.4336904e-06 -0.0065574334 0 7843600 -0.0065574427 -0.0065574427 -2.621262e-06 4.6811788e-08 -6.5406658e-06 -1.3699319e-06 -0.0065574427 0 7843700 -0.0065574517 -0.0065574517 -2.5620743e-06 4.8369076e-08 -6.4250563e-06 -1.3095356e-06 -0.0065574517 0 7843800 -0.0065574605 -0.0065574605 -2.5048323e-06 4.9714172e-08 -6.3118875e-06 -1.2523237e-06 -0.0065574605 0 7843900 -0.006557469 -0.006557469 -2.4494575e-06 5.0861671e-08 -6.2011066e-06 -1.1981275e-06 -0.006557469 0 7844000 -0.0065574773 -0.0065574773 -2.3958748e-06 5.1825312e-08 -6.0926623e-06 -1.1467874e-06 -0.0065574773 0 7844100 -0.0065574854 -0.0065574854 -2.3440128e-06 5.2618006e-08 -5.9865042e-06 -1.0981522e-06 -0.0065574854 0 7844200 -0.0065574933 -0.0065574933 -2.2938032e-06 5.3251923e-08 -5.8825829e-06 -1.0520787e-06 -0.0065574933 0 7844300 -0.006557501 -0.006557501 -2.245181e-06 5.3738464e-08 -5.7808501e-06 -1.0084312e-06 -0.006557501 0 7844400 -0.0065575086 -0.0065575086 -2.1980839e-06 5.4088381e-08 -5.6812586e-06 -9.6708135e-07 -0.0065575086 0 7844500 -0.0065575159 -0.0065575159 -2.1524525e-06 5.4311776e-08 -5.583762e-06 -9.2790732e-07 -0.0065575159 0 7844600 -0.006557523 -0.006557523 -2.1082303e-06 5.4418114e-08 -5.488315e-06 -8.9079387e-07 -0.006557523 0 7844700 -0.00655753 -0.00655753 -2.0653629e-06 5.4416327e-08 -5.3948733e-06 -8.5563175e-07 -0.00655753 0 7844800 -0.0065575368 -0.0065575368 -2.0237987e-06 5.4314776e-08 -5.3033933e-06 -8.2231755e-07 -0.0065575368 0 7844900 -0.0065575435 -0.0065575435 -1.9834881e-06 5.4121319e-08 -5.2138325e-06 -7.9075324e-07 -0.0065575435 0 7845000 -0.00655755 -0.00655755 -1.944384e-06 5.3843338e-08 -5.1261493e-06 -7.60846e-07 -0.00655755 0 7845100 -0.0065575564 -0.0065575564 -1.906441e-06 5.3487768e-08 -5.0403028e-06 -7.3250789e-07 -0.0065575564 0 7845200 -0.0065575626 -0.0065575626 -1.8696159e-06 5.306108e-08 -4.9562531e-06 -7.0565561e-07 -0.0065575626 0 7845300 -0.0065575687 -0.0065575687 -1.8338673e-06 5.2569398e-08 -4.8739611e-06 -6.8021022e-07 -0.0065575687 0 7845400 -0.0065575747 -0.0065575747 -1.7991557e-06 5.2018391e-08 -4.7933884e-06 -6.5609698e-07 -0.0065575747 0 7845500 -0.0065575806 -0.0065575806 -1.7654431e-06 5.1413451e-08 -4.7144977e-06 -6.3324504e-07 -0.0065575806 0 7845600 -0.0065575863 -0.0065575863 -1.7326933e-06 5.0759572e-08 -4.6372521e-06 -6.1158734e-07 -0.0065575863 0 7845700 -0.0065575919 -0.0065575919 -1.7008715e-06 5.0061452e-08 -4.5616157e-06 -5.9106029e-07 -0.0065575919 0 7845800 -0.0065575974 -0.0065575974 -1.6699445e-06 4.932349e-08 -4.4875534e-06 -5.7160369e-07 -0.0065575974 0 7845900 -0.0065576028 -0.0065576028 -1.6398805e-06 4.8549791e-08 -4.4150308e-06 -5.5316048e-07 -0.0065576028 0 7846000 -0.0065576081 -0.0065576081 -1.6106488e-06 4.7744192e-08 -4.344014e-06 -5.3567668e-07 -0.0065576081 0 7846100 -0.0065576133 -0.0065576133 -1.5822203e-06 4.691029e-08 -4.27447e-06 -5.1910103e-07 -0.0065576133 0 7846200 -0.0065576183 -0.0065576183 -1.5545668e-06 4.6051441e-08 -4.2063667e-06 -5.0338511e-07 -0.0065576183 0 7846300 -0.0065576233 -0.0065576233 -1.5276615e-06 4.5170778e-08 -4.1396724e-06 -4.8848294e-07 -0.0065576233 0 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-0.0065578105 -7.2085592e-07 2.3023085e-09 -1.9497836e-06 -2.1508647e-07 -0.0065578105 0 7851900 -0.0065578129 -0.0065578129 -7.1318552e-07 1.8432668e-09 -1.9276455e-06 -2.1375431e-07 -0.0065578129 0 7852000 -0.0065578153 -0.0065578153 -7.0565426e-07 1.3953447e-09 -1.9059043e-06 -2.1245384e-07 -0.0065578153 0 7852100 -0.0065578177 -0.0065578177 -6.9825873e-07 9.5837922e-10 -1.8845513e-06 -2.1118322e-07 -0.0065578177 0 7852141 -0.0065578187 -0.0065578187 -6.9526503e-07 7.8235125e-10 -1.8759069e-06 -2.1067051e-07 -0.0065578187 0 Loop time of 43.9163 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655726464237 -0.00655781865807 -0.00655781868164 Force two-norm initial, final = 4.44195e-05 4.85493e-06 Force max component initial, final = 4.26475e-05 1.14192e-06 Final line search alpha, max atom move = 1 1.14192e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.542 | 39.542 | 39.542 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.19 | 1.19 | 1.19 | 0.0 | 2.71 Output | 0.0033987 | 0.0033987 | 0.0033987 | 0.0 | 0.01 Modify | 0.010777 | 0.010777 | 0.010777 | 0.0 | 0.02 Other | | 3.17 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7852141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7852141 -0.006561064 -0.006561064 -0.0044930657 0.00072597167 0.00023827014 -0.014443439 -0.006561064 0 7852200 -0.0065610802 -0.0065610802 -4.0375115e-06 6.8247228e-05 3.3144427e-05 -0.00011350419 -0.0065610802 0 7852300 -0.0065610928 -0.0065610928 -2.981e-06 1.3971244e-06 -7.7142081e-06 -2.6259164e-06 -0.0065610928 0 7852400 -0.006561105 -0.006561105 -2.9054088e-06 1.3096057e-06 -7.5588218e-06 -2.4670104e-06 -0.006561105 0 7852500 -0.0065611169 -0.0065611169 -2.8326422e-06 1.2909961e-06 -7.4216971e-06 -2.3672256e-06 -0.0065611169 0 7852600 -0.0065611283 -0.0065611283 -2.7625249e-06 1.2725641e-06 -7.2875984e-06 -2.2725404e-06 -0.0065611283 0 7852700 -0.0065611395 -0.0065611395 -2.6949407e-06 1.2541956e-06 -7.1563582e-06 -2.1826595e-06 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-6.556235e-07 3.1575456e-07 -1.8868952e-06 -3.9572984e-07 -0.0065615962 0 7861900 -0.0065615989 -0.0065615989 -6.4930218e-07 3.1176978e-07 -1.8664645e-06 -3.9321183e-07 -0.0065615989 0 7862000 -0.0065616015 -0.0065616015 -6.4309079e-07 3.0785938e-07 -1.8463952e-06 -3.9073657e-07 -0.0065616015 0 7862100 -0.0065616041 -0.0065616041 -6.3698668e-07 3.0402182e-07 -1.8266796e-06 -3.8830228e-07 -0.0065616041 0 7862141 -0.0065616051 -0.0065616051 -6.3451439e-07 3.0246912e-07 -1.8186966e-06 -3.8731567e-07 -0.0065616051 0 Loop time of 43.9264 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656106399221 -0.00656160508429 -0.00656160510994 Force two-norm initial, final = 3.98727e-05 5.06521e-06 Force max component initial, final = 3.81609e-05 1.16236e-06 Final line search alpha, max atom move = 1 1.16236e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.422 | 39.422 | 39.422 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0348 | 1.0348 | 1.0348 | 0.0 | 2.36 Output | 0.044124 | 0.044124 | 0.044124 | 0.0 | 0.10 Modify | 0.010779 | 0.010779 | 0.010779 | 0.0 | 0.02 Other | | 3.415 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7862141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7862141 -0.0065644758 -0.0065644758 -0.0039575202 -0.00017881036 0.00041417 -0.01210792 -0.0065644758 0 7862200 -0.0065644877 -0.0065644877 -3.0560449e-06 4.2020699e-05 4.2093982e-05 -9.3282815e-05 -0.0065644877 0 7862300 -0.0065644976 -0.0065644976 -2.1755638e-06 1.9583202e-06 -6.3497262e-06 -2.1352853e-06 -0.0065644976 0 7862400 -0.0065645072 -0.0065645072 -2.1236571e-06 1.9106338e-06 -6.2619418e-06 -2.0196632e-06 -0.0065645072 0 7862500 -0.0065645165 -0.0065645165 -2.073656e-06 1.8795698e-06 -6.149415e-06 -1.9511228e-06 -0.0065645165 0 7862600 -0.0065645256 -0.0065645256 -2.0254676e-06 1.848922e-06 -6.0393235e-06 -1.8860013e-06 -0.0065645256 0 7862700 -0.0065645345 -0.0065645345 -1.9790121e-06 1.8186973e-06 -5.9316341e-06 -1.8240994e-06 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-0.0065649361 -0.0065649361 -5.5452221e-07 4.727642e-07 -1.645462e-06 -4.9086882e-07 -0.0065649361 0 7871900 -0.0065649387 -0.0065649387 -5.498406e-07 4.6735766e-07 -1.6288142e-06 -4.8806525e-07 -0.0065649387 0 7872000 -0.0065649413 -0.0065649413 -5.4523501e-07 4.6204982e-07 -1.6124558e-06 -4.8529899e-07 -0.0065649413 0 7872100 -0.0065649438 -0.0065649438 -5.4070363e-07 4.5683858e-07 -1.5963807e-06 -4.8256879e-07 -0.0065649438 0 7872141 -0.0065649448 -0.0065649448 -5.3886681e-07 4.5472943e-07 -1.5898703e-06 -4.8145956e-07 -0.0065649448 0 Loop time of 44.0598 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656447576218 -0.00656494482119 -0.00656494484641 Force two-norm initial, final = 3.35478e-05 5.02212e-06 Force max component initial, final = 3.19783e-05 1.11479e-06 Final line search alpha, max atom move = 1 1.11479e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.117 | 40.117 | 40.117 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0041 | 1.0041 | 1.0041 | 0.0 | 2.28 Output | 0.0033789 | 0.0033789 | 0.0033789 | 0.0 | 0.01 Modify | 0.027155 | 0.027155 | 0.027155 | 0.0 | 0.06 Other | | 2.908 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7872141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872141 -0.0065666471 -0.0065666471 -0.0023223346 -0.0010050215 0.0013136449 -0.0072756273 -0.0065666471 0 7872200 -0.0065666529 -0.0065666529 -1.7613603e-06 -4.3975451e-06 5.5124546e-05 -5.6011082e-05 -0.0065666529 0 7872300 -0.0065666588 -0.0065666588 -1.2739846e-06 1.470724e-06 -4.0949253e-06 -1.1977526e-06 -0.0065666588 0 7872400 -0.0065666645 -0.0065666645 -1.2481269e-06 1.5170909e-06 -4.1175438e-06 -1.1439277e-06 -0.0065666645 0 7872500 -0.0065666702 -0.0065666702 -1.2231144e-06 1.4907637e-06 -4.0448184e-06 -1.1152886e-06 -0.0065666702 0 7872600 -0.0065666757 -0.0065666757 -1.1989686e-06 1.4647035e-06 -3.9735314e-06 -1.0880777e-06 -0.0065666757 0 7872700 -0.0065666811 -0.0065666811 -1.1756515e-06 1.4391326e-06 -3.9038742e-06 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-0.006566968 -0.006566968 -4.144249e-07 3.8975195e-07 -1.1822433e-06 -4.5078333e-07 -0.006566968 0 7881900 -0.0065669701 -0.0065669701 -4.1156344e-07 3.8572661e-07 -1.1716606e-06 -4.4875629e-07 -0.0065669701 0 7882000 -0.0065669722 -0.0065669722 -4.0874286e-07 3.8177375e-07 -1.161256e-06 -4.4674634e-07 -0.0065669722 0 7882100 -0.0065669743 -0.0065669743 -4.0596225e-07 3.7789181e-07 -1.1510255e-06 -4.4475304e-07 -0.0065669743 0 7882141 -0.0065669751 -0.0065669751 -4.0483354e-07 3.7632036e-07 -1.1468805e-06 -4.4394051e-07 -0.0065669751 0 Loop time of 44.0918 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656664707425 -0.0065669751202 -0.00656697514103 Force two-norm initial, final = 2.11703e-05 4.56382e-06 Force max component initial, final = 1.92096e-05 9.49216e-07 Final line search alpha, max atom move = 1 9.49216e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.624 | 39.624 | 39.624 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90582 | 0.90582 | 0.90582 | 0.0 | 2.05 Output | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.01 Modify | 0.092358 | 0.092358 | 0.092358 | 0.0 | 0.21 Other | | 3.467 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7882141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7882141 -0.0065674852 -0.0065674852 -0.00072614251 -0.002012902 0.0019748511 -0.0021403767 -0.0065674852 0 7882200 -0.0065674874 -0.0065674874 -6.701413e-07 -5.2896754e-05 6.5857792e-05 -1.4971462e-05 -0.0065674874 0 7882300 -0.00656749 -0.00656749 -5.5681514e-07 3.6681046e-07 -1.5622645e-06 -4.7499141e-07 -0.00656749 0 7882400 -0.0065674926 -0.0065674926 -5.5029235e-07 5.2078868e-07 -1.7020914e-06 -4.6957437e-07 -0.0065674926 0 7882500 -0.0065674952 -0.0065674952 -5.438085e-07 5.1245716e-07 -1.677388e-06 -4.6649463e-07 -0.0065674952 0 7882600 -0.0065674977 -0.0065674977 -5.3749107e-07 5.0386904e-07 -1.6528178e-06 -4.6352442e-07 -0.0065674977 0 7882700 -0.0065675002 -0.0065675002 -5.3133433e-07 4.9547209e-07 -1.6288072e-06 -4.6066793e-07 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-0.0065676698 0 7891800 -0.0065676713 -0.0065676713 -2.741029e-07 1.651545e-07 -6.5935805e-07 -3.2810516e-07 -0.0065676713 0 7891900 -0.0065676728 -0.0065676728 -2.7275324e-07 1.6384648e-07 -6.5511664e-07 -3.2698957e-07 -0.0065676728 0 7892000 -0.0065676743 -0.0065676743 -2.7141769e-07 1.6255972e-07 -6.5093509e-07 -3.2587769e-07 -0.0065676743 0 7892100 -0.0065676758 -0.0065676758 -2.70096e-07 1.6129376e-07 -6.4681215e-07 -3.2476961e-07 -0.0065676758 0 7892141 -0.0065676764 -0.0065676764 -2.6955806e-07 1.6078062e-07 -6.4513842e-07 -3.2431638e-07 -0.0065676764 0 Loop time of 44.1117 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065674852407 -0.00656767635003 -0.00656767636468 Force two-norm initial, final = 1.06585e-05 3.82808e-06 Force max component initial, final = 5.65008e-06 7.46935e-07 Final line search alpha, max atom move = 1 7.46935e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.591 | 39.591 | 39.591 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1051 | 1.1051 | 1.1051 | 0.0 | 2.51 Output | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.05 Modify | 0.010894 | 0.010894 | 0.010894 | 0.0 | 0.02 Other | | 3.381 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7892141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892141 -0.0065669229 -0.0065669229 0.00094478034 -0.0029248878 0.0025788442 0.0031803846 -0.0065669229 0 7892200 -0.0065669252 -0.0065669252 1.5920763e-07 -9.8641253e-05 7.3169215e-05 2.5949661e-05 -0.0065669252 0 7892300 -0.0065669266 -0.0065669266 -1.1393037e-07 -3.9924872e-07 6.078254e-07 -5.5036778e-07 -0.0065669266 0 7892400 -0.006566928 -0.006566928 -1.1530107e-07 -1.5033919e-07 3.6140278e-07 -5.569668e-07 -0.006566928 0 7892500 -0.0065669294 -0.0065669294 -1.1646785e-07 -1.4523285e-07 3.4187878e-07 -5.4604948e-07 -0.0065669294 0 7892600 -0.0065669308 -0.0065669308 -1.1762951e-07 -1.4092949e-07 3.2356492e-07 -5.3552395e-07 -0.0065669308 0 7892700 -0.0065669322 -0.0065669322 -1.1878401e-07 -1.3676879e-07 3.0581039e-07 -5.2539362e-07 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8.39485e-06 5.63402e-07 Final line search alpha, max atom move = 1 5.63402e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.637 | 39.637 | 39.637 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1421 | 1.1421 | 1.1421 | 0.0 | 2.59 Output | 0.02372 | 0.02372 | 0.02372 | 0.0 | 0.05 Modify | 0.088221 | 0.088221 | 0.088221 | 0.0 | 0.20 Other | | 3.257 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7902141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7902141 -0.0065651668 -0.0065651668 0.0024189182 -0.003593732 0.00301116 0.0078393267 -0.0065651668 0 7902200 -0.0065651723 -0.0065651723 7.4074113e-07 -0.00013256525 7.5258723e-05 5.9528752e-05 -0.0065651723 0 7902300 -0.0065651748 -0.0065651748 1.192777e-07 4.7898791e-08 1.9037818e-06 -1.5938475e-06 -0.0065651748 0 7902400 -0.0065651773 -0.0065651773 1.1961778e-07 3.4014753e-07 1.5865761e-06 -1.5678703e-06 -0.0065651773 0 7902500 -0.0065651797 -0.0065651797 1.1981767e-07 3.3182316e-07 1.5396906e-06 -1.5120607e-06 -0.0065651797 0 7902600 -0.0065651819 -0.0065651819 1.1966991e-07 3.2288558e-07 1.4949321e-06 -1.458808e-06 -0.0065651819 0 7902700 -0.0065651841 -0.0065651841 1.1920608e-07 3.1413093e-07 1.4514872e-06 -1.4079999e-06 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-4.2143692e-08 5.7776408e-10 6.8156585e-08 -1.9516542e-07 -0.0065652634 0 7912000 -0.006565264 -0.006565264 -4.2773078e-08 -2.3640614e-10 6.4801196e-08 -1.9288402e-07 -0.006565264 0 7912100 -0.0065652645 -0.0065652645 -4.3385781e-08 -1.0302108e-09 6.1528126e-08 -1.9065526e-07 -0.0065652645 0 7912141 -0.0065652647 -0.0065652647 -4.3632263e-08 -1.3499135e-09 6.0209454e-08 -1.8975633e-07 -0.0065652647 0 Loop time of 44.0712 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065651668176 -0.00656526465227 -0.00656526465727 Force two-norm initial, final = 2.46674e-05 2.23436e-06 Force max component initial, final = 2.06934e-05 4.38809e-07 Final line search alpha, max atom move = 1 4.38809e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.62 | 39.62 | 39.62 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.36 Output | 0.04426 | 0.04426 | 0.04426 | 0.0 | 0.10 Modify | 0.031328 | 0.031328 | 0.031328 | 0.0 | 0.07 Other | | 3.336 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7912141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7912141 -0.0065623994 -0.0065623994 0.0038034567 -0.0036588296 0.0033372873 0.011731912 -0.0065623994 0 7912200 -0.0065624094 -0.0065624094 1.2377474e-06 -0.00014885683 6.8616463e-05 8.3953612e-05 -0.0065624094 0 7912300 -0.0065624143 -0.0065624143 2.8654793e-07 1.786114e-06 2.2835387e-06 -3.2100089e-06 -0.0065624143 0 7912400 -0.0065624189 -0.0065624189 2.9121233e-07 2.0501554e-06 1.948329e-06 -3.1248474e-06 -0.0065624189 0 7912500 -0.0065624233 -0.0065624233 2.9514438e-07 1.9951163e-06 1.8949319e-06 -3.0046151e-06 -0.0065624233 0 7912600 -0.0065624274 -0.0065624274 2.9819094e-07 1.9408681e-06 1.8438718e-06 -2.8901671e-06 -0.0065624274 0 7912700 -0.0065624314 -0.0065624314 3.0042898e-07 1.8882046e-06 1.7942842e-06 -2.7812019e-06 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-0.0065625165 0 7918300 -0.0065625171 -0.0065625171 1.1663879e-07 4.5596904e-07 4.3665842e-07 -5.4271109e-07 -0.0065625171 0 7918400 -0.0065625177 -0.0065625177 1.1379685e-07 4.4556352e-07 4.2672202e-07 -5.3089501e-07 -0.0065625177 0 7918500 -0.0065625183 -0.0065625183 1.1101224e-07 4.3542925e-07 4.1704324e-07 -5.1943579e-07 -0.0065625183 0 7918600 -0.0065625189 -0.0065625189 1.0828422e-07 4.2555832e-07 4.0761457e-07 -5.0832022e-07 -0.0065625189 0 7918700 -0.0065625194 -0.0065625194 1.0561204e-07 4.15943e-07 3.9842877e-07 -4.9753564e-07 -0.0065625194 0 7918800 -0.00656252 -0.00656252 1.0299491e-07 4.0657587e-07 3.894788e-07 -4.8706995e-07 -0.00656252 0 7918900 -0.0065625205 -0.0065625205 1.00432e-07 3.9744971e-07 3.8075784e-07 -4.7691156e-07 -0.0065625205 0 7919000 -0.006562521 -0.006562521 9.7922472e-08 3.8855754e-07 3.7225928e-07 -4.670494e-07 -0.006562521 0 7919100 -0.0065625216 -0.0065625216 9.5465481e-08 3.7989255e-07 3.6397672e-07 -4.5747283e-07 -0.0065625216 0 7919200 -0.0065625221 -0.0065625221 9.3060162e-08 3.7144821e-07 3.5590397e-07 -4.481717e-07 -0.0065625221 0 7919300 -0.0065625226 -0.0065625226 9.0705625e-08 3.6321815e-07 3.4803498e-07 -4.3913626e-07 -0.0065625226 0 7919400 -0.0065625231 -0.0065625231 8.8400987e-08 3.551962e-07 3.4036394e-07 -4.3035718e-07 -0.0065625231 0 7919500 -0.0065625236 -0.0065625236 8.6145359e-08 3.4737638e-07 3.3288519e-07 -4.218255e-07 -0.0065625236 0 7919600 -0.0065625241 -0.0065625241 8.3937828e-08 3.3975291e-07 3.2559324e-07 -4.1353266e-07 -0.0065625241 0 7919700 -0.0065625245 -0.0065625245 8.1777517e-08 3.3232016e-07 3.1848279e-07 -4.054704e-07 -0.0065625245 0 7919800 -0.006562525 -0.006562525 7.9663514e-08 3.2507271e-07 3.115487e-07 -3.9763086e-07 -0.006562525 0 7919900 -0.0065625255 -0.0065625255 7.7594926e-08 3.1800527e-07 3.0478594e-07 -3.9000643e-07 -0.0065625255 0 7920000 -0.0065625259 -0.0065625259 7.5570859e-08 3.1111274e-07 2.981897e-07 -3.8258986e-07 -0.0065625259 0 7920100 -0.0065625264 -0.0065625264 7.3590422e-08 3.0439015e-07 2.9175528e-07 -3.7537416e-07 -0.0065625264 0 7920200 -0.0065625268 -0.0065625268 7.165274e-08 2.9783271e-07 2.8547813e-07 -3.6835263e-07 -0.0065625268 0 7920300 -0.0065625272 -0.0065625272 6.9756932e-08 2.9143577e-07 2.7935383e-07 -3.615188e-07 -0.0065625272 0 7920400 -0.0065625277 -0.0065625277 6.790214e-08 2.8519481e-07 2.733781e-07 -3.5486649e-07 -0.0065625277 0 7920500 -0.0065625281 -0.0065625281 6.6087488e-08 2.7910544e-07 2.675468e-07 -3.4838978e-07 -0.0065625281 0 7920600 -0.0065625285 -0.0065625285 6.4312154e-08 2.7316344e-07 2.6185591e-07 -3.4208289e-07 -0.0065625285 0 7920700 -0.0065625289 -0.0065625289 6.2575277e-08 2.6736468e-07 2.5630153e-07 -3.3594037e-07 -0.0065625289 0 7920800 -0.0065625293 -0.0065625293 6.0876037e-08 2.6170517e-07 2.5087986e-07 -3.2995692e-07 -0.0065625293 0 7920900 -0.0065625298 -0.0065625298 5.9213611e-08 2.5618104e-07 2.4558723e-07 -3.2412743e-07 -0.0065625298 0 7921000 -0.0065625302 -0.0065625302 5.7587215e-08 2.5078856e-07 2.404201e-07 -3.1844701e-07 -0.0065625302 0 7921100 -0.0065625305 -0.0065625305 5.5996044e-08 2.4552407e-07 2.3537501e-07 -3.1291094e-07 -0.0065625305 0 7921200 -0.0065625309 -0.0065625309 5.4439322e-08 2.4038405e-07 2.3044861e-07 -3.0751469e-07 -0.0065625309 0 7921300 -0.0065625313 -0.0065625313 5.2916285e-08 2.3536508e-07 2.2563765e-07 -3.0225387e-07 -0.0065625313 0 7921400 -0.0065625317 -0.0065625317 5.1426174e-08 2.3046383e-07 2.2093898e-07 -2.9712429e-07 -0.0065625317 0 7921500 -0.0065625321 -0.0065625321 4.9968256e-08 2.256771e-07 2.1634955e-07 -2.9212188e-07 -0.0065625321 0 7921600 -0.0065625325 -0.0065625325 4.8541806e-08 2.2100176e-07 2.1186638e-07 -2.8724272e-07 -0.0065625325 0 7921700 -0.0065625328 -0.0065625328 4.7146101e-08 2.1643477e-07 2.0748661e-07 -2.8248308e-07 -0.0065625328 0 7921800 -0.0065625332 -0.0065625332 4.5780453e-08 2.1197319e-07 2.0320744e-07 -2.7783927e-07 -0.0065625332 0 7921900 -0.0065625336 -0.0065625336 4.4444177e-08 2.076142e-07 1.9902616e-07 -2.7330783e-07 -0.0065625336 0 7922000 -0.0065625339 -0.0065625339 4.3136576e-08 2.0335499e-07 1.9494013e-07 -2.6888539e-07 -0.0065625339 0 7922100 -0.0065625343 -0.0065625343 4.1857031e-08 1.9919291e-07 1.9094683e-07 -2.6456865e-07 -0.0065625343 0 7922141 -0.0065625344 -0.0065625344 4.134037e-08 1.9751392e-07 1.893358e-07 -2.6282861e-07 -0.0065625344 0 Loop time of 45.2781 on 1 procs for 10000 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656239936775 -0.00656253440553 -0.00656253440905 Force two-norm initial, final = 3.43834e-05 1.87467e-06 Force max component initial, final = 3.09731e-05 3.35196e-07 Final line search alpha, max atom move = 1 3.35196e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.74 | 40.74 | 40.74 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0329 | 1.0329 | 1.0329 | 0.0 | 2.28 Output | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.10 Modify | 0.068329 | 0.068329 | 0.068329 | 0.0 | 0.15 Other | | 3.393 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7922141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7922141 -0.006559644 -0.006559644 0.0038247679 -0.0044307572 0.0031196848 0.012785376 -0.006559644 0 7922200 -0.0065596565 -0.0065596565 1.471811e-06 -0.00015855548 7.1222652e-05 9.1748261e-05 -0.0065596565 0 7922300 -0.0065596629 -0.0065596629 4.8115873e-07 3.9737243e-06 2.0032597e-06 -4.5335078e-06 -0.0065596629 0 7922400 -0.006559669 -0.006559669 4.8539869e-07 4.1950439e-06 1.6579925e-06 -4.3968404e-06 -0.006559669 0 7922500 -0.0065596748 -0.0065596748 4.8860623e-07 4.0788705e-06 1.6144956e-06 -4.2275473e-06 -0.0065596748 0 7922600 -0.0065596803 -0.0065596803 4.9068497e-07 3.9655286e-06 1.5730329e-06 -4.0665066e-06 -0.0065596803 0 7922700 -0.0065596855 -0.0065596855 4.9173961e-07 3.8557886e-06 1.5326921e-06 -3.9132618e-06 -0.0065596855 0 7922800 -0.0065596905 -0.0065596905 4.9186696e-07 3.74953e-06 1.4934451e-06 -3.7673742e-06 -0.0065596905 0 7922900 -0.0065596952 -0.0065596952 4.9115619e-07 3.6466339e-06 1.4552667e-06 -3.6284321e-06 -0.0065596952 0 7923000 -0.0065596997 -0.0065596997 4.8968943e-07 3.546986e-06 1.4181315e-06 -3.4960493e-06 -0.0065596997 0 7923100 -0.006559704 -0.006559704 4.8754229e-07 3.4504759e-06 1.3820144e-06 -3.3698634e-06 -0.006559704 0 7923200 -0.0065597081 -0.0065597081 4.8478432e-07 3.3569969e-06 1.3468904e-06 -3.2495344e-06 -0.0065597081 0 7923300 -0.006559712 -0.006559712 4.8147951e-07 3.2664465e-06 1.3127348e-06 -3.1347428e-06 -0.006559712 0 7923400 -0.0065597157 -0.0065597157 4.7768668e-07 3.1787254e-06 1.2795232e-06 -3.0251886e-06 -0.0065597157 0 7923500 -0.0065597193 -0.0065597193 4.7345989e-07 3.0937383e-06 1.2472315e-06 -2.9205901e-06 -0.0065597193 0 7923600 -0.0065597227 -0.0065597227 4.6884875e-07 3.0113927e-06 1.2158357e-06 -2.8206822e-06 -0.0065597227 0 7923700 -0.0065597259 -0.0065597259 4.6389884e-07 2.9315999e-06 1.1853126e-06 -2.725216e-06 -0.0065597259 0 7923800 -0.006559729 -0.006559729 4.5865192e-07 2.8542741e-06 1.155639e-06 -2.6339573e-06 -0.006559729 0 7923900 -0.006559732 -0.006559732 4.5314632e-07 2.7793323e-06 1.1267923e-06 -2.5466857e-06 -0.006559732 0 7924000 -0.0065597348 -0.0065597348 4.4741709e-07 2.7066949e-06 1.0987502e-06 -2.4631938e-06 -0.0065597348 0 7924100 -0.0065597376 -0.0065597376 4.4149634e-07 2.6362846e-06 1.0714908e-06 -2.3832864e-06 -0.0065597376 0 7924200 -0.0065597402 -0.0065597402 4.3541344e-07 2.5680272e-06 1.0449929e-06 -2.3067798e-06 -0.0065597402 0 7924300 -0.0065597427 -0.0065597427 4.2919519e-07 2.5018509e-06 1.0192353e-06 -2.2335007e-06 -0.0065597427 0 7924400 -0.0065597451 -0.0065597451 4.2286607e-07 2.4376866e-06 9.9419758e-07 -2.1632859e-06 -0.0065597451 0 7924500 -0.0065597474 -0.0065597474 4.1644839e-07 2.3754673e-06 9.6985968e-07 -2.0959818e-06 -0.0065597474 0 7924600 -0.0065597496 -0.0065597496 4.0996247e-07 2.3151286e-06 9.4620199e-07 -2.0314432e-06 -0.0065597496 0 7924700 -0.0065597517 -0.0065597517 4.0342678e-07 2.2566083e-06 9.2320532e-07 -1.9695333e-06 -0.0065597517 0 7924800 -0.0065597538 -0.0065597538 3.968581e-07 2.1998463e-06 9.0085095e-07 -1.910123e-06 -0.0065597538 0 7924900 -0.0065597558 -0.0065597558 3.9027163e-07 2.1447847e-06 8.7912062e-07 -1.8530904e-06 -0.0065597558 0 7925000 -0.0065597577 -0.0065597577 3.8368115e-07 2.0913676e-06 8.5799651e-07 -1.7983206e-06 -0.0065597577 0 7925100 -0.0065597595 -0.0065597595 3.7709908e-07 2.0395408e-06 8.3746124e-07 -1.7457048e-06 -0.0065597595 0 7925200 -0.0065597613 -0.0065597613 3.7053664e-07 1.9892524e-06 8.1749787e-07 -1.6951404e-06 -0.0065597613 0 7925300 -0.006559763 -0.006559763 3.6400391e-07 1.940452e-06 7.9808991e-07 -1.6465302e-06 -0.006559763 0 7925400 -0.0065597646 -0.0065597646 3.5750992e-07 1.8930909e-06 7.7922128e-07 -1.5997824e-06 -0.0065597646 0 7925500 -0.0065597662 -0.0065597662 3.5106279e-07 1.8471224e-06 7.6087634e-07 -1.5548104e-06 -0.0065597662 0 7925600 -0.0065597677 -0.0065597677 3.446697e-07 1.8025011e-06 7.4303985e-07 -1.5115319e-06 -0.0065597677 0 7925700 -0.0065597692 -0.0065597692 3.3833708e-07 1.7591833e-06 7.2569701e-07 -1.4698691e-06 -0.0065597692 0 7925800 -0.0065597706 -0.0065597706 3.3207058e-07 1.7171268e-06 7.0883338e-07 -1.4297484e-06 -0.0065597706 0 7925900 -0.006559772 -0.006559772 3.258752e-07 1.6762908e-06 6.9243495e-07 -1.3911002e-06 -0.006559772 0 7926000 -0.0065597734 -0.0065597734 3.197553e-07 1.636636e-06 6.764881e-07 -1.3538583e-06 -0.0065597734 0 7926100 -0.0065597747 -0.0065597747 3.1371465e-07 1.5981244e-06 6.6097957e-07 -1.31796e-06 -0.0065597747 0 7926200 -0.0065597759 -0.0065597759 3.0775654e-07 1.5607192e-06 6.458965e-07 -1.2833461e-06 -0.0065597759 0 7926300 -0.0065597772 -0.0065597772 3.0188375e-07 1.524385e-06 6.3122635e-07 -1.2499601e-06 -0.0065597772 0 7926400 -0.0065597783 -0.0065597783 2.9609865e-07 1.4890875e-06 6.1695699e-07 -1.2177485e-06 -0.0065597783 0 7926500 -0.0065597795 -0.0065597795 2.9040316e-07 1.4547937e-06 6.0307661e-07 -1.1866608e-06 -0.0065597795 0 7926600 -0.0065597806 -0.0065597806 2.847989e-07 1.4214716e-06 5.8957374e-07 -1.1566486e-06 -0.0065597806 0 7926700 -0.0065597817 -0.0065597817 2.7928711e-07 1.3890903e-06 5.7643726e-07 -1.1276663e-06 -0.0065597817 0 7926800 -0.0065597828 -0.0065597828 2.7386875e-07 1.3576201e-06 5.6365636e-07 -1.0996702e-06 -0.0065597828 0 7926900 -0.0065597838 -0.0065597838 2.685445e-07 1.3270321e-06 5.5122055e-07 -1.0726191e-06 -0.0065597838 0 7927000 -0.0065597848 -0.0065597848 2.6331478e-07 1.2972984e-06 5.3911964e-07 -1.0464738e-06 -0.0065597848 0 7927100 -0.0065597858 -0.0065597858 2.5817981e-07 1.2683923e-06 5.2734378e-07 -1.0211967e-06 -0.0065597858 0 7927200 -0.0065597867 -0.0065597867 2.5313958e-07 1.2402877e-06 5.1588336e-07 -9.9675228e-07 -0.0065597867 0 7927300 -0.0065597876 -0.0065597876 2.4819391e-07 1.2129594e-06 5.0472908e-07 -9.7310676e-07 -0.0065597876 0 7927400 -0.0065597885 -0.0065597885 2.4334246e-07 1.1863833e-06 4.9387191e-07 -9.5022784e-07 -0.0065597885 0 7927500 -0.0065597894 -0.0065597894 2.3858472e-07 1.1605359e-06 4.8330312e-07 -9.2808481e-07 -0.0065597894 0 7927600 -0.0065597903 -0.0065597903 2.3392006e-07 1.1353944e-06 4.730142e-07 -9.0664843e-07 -0.0065597903 0 7927700 -0.0065597911 -0.0065597911 2.2934773e-07 1.1109371e-06 4.6299691e-07 -8.8589079e-07 -0.0065597911 0 7927800 -0.0065597919 -0.0065597919 2.2486689e-07 1.0871427e-06 4.5324328e-07 -8.6578528e-07 -0.0065597919 0 7927900 -0.0065597927 -0.0065597927 2.2047656e-07 1.0639907e-06 4.4374555e-07 -8.4630656e-07 -0.0065597927 0 7928000 -0.0065597935 -0.0065597935 2.1617573e-07 1.0414614e-06 4.3449623e-07 -8.2743042e-07 -0.0065597935 0 7928100 -0.0065597942 -0.0065597942 2.1196328e-07 1.0195356e-06 4.2548802e-07 -8.0913376e-07 -0.0065597942 0 7928200 -0.006559795 -0.006559795 2.0783805e-07 9.9819484e-07 4.1671385e-07 -7.9139453e-07 -0.006559795 0 7928300 -0.0065597957 -0.0065597957 2.0379882e-07 9.7742124e-07 4.0816688e-07 -7.7419166e-07 -0.0065597957 0 7928400 -0.0065597964 -0.0065597964 1.9984432e-07 9.571975e-07 3.9984049e-07 -7.5750504e-07 -0.0065597964 0 7928500 -0.0065597971 -0.0065597971 1.9597322e-07 9.3750689e-07 3.9172822e-07 -7.4131544e-07 -0.0065597971 0 7928600 -0.0065597978 -0.0065597978 1.9218419e-07 9.1833322e-07 3.8382383e-07 -7.2560448e-07 -0.0065597978 0 7928700 -0.0065597984 -0.0065597984 1.8847587e-07 8.9966088e-07 3.7612129e-07 -7.1035457e-07 -0.0065597984 0 7928800 -0.0065597991 -0.0065597991 1.8484684e-07 8.8147474e-07 3.6861471e-07 -6.9554892e-07 -0.0065597991 0 7928900 -0.0065597997 -0.0065597997 1.8129572e-07 8.6376015e-07 3.6129843e-07 -6.8117142e-07 -0.0065597997 0 7929000 -0.0065598003 -0.0065598003 1.7782107e-07 8.4650297e-07 3.5416692e-07 -6.6720668e-07 -0.0065598003 0 7929100 -0.0065598009 -0.0065598009 1.7442146e-07 8.2968951e-07 3.4721484e-07 -6.5363997e-07 -0.0065598009 0 7929200 -0.0065598015 -0.0065598015 1.7109545e-07 8.1330651e-07 3.4043701e-07 -6.4045716e-07 -0.0065598015 0 7929300 -0.0065598021 -0.0065598021 1.6784162e-07 7.9734117e-07 3.3382842e-07 -6.2764472e-07 -0.0065598021 0 7929400 -0.0065598027 -0.0065598027 1.6465853e-07 7.8178108e-07 3.2738419e-07 -6.1518969e-07 -0.0065598027 0 7929500 -0.0065598033 -0.0065598033 1.6154473e-07 7.6661426e-07 3.210996e-07 -6.0307966e-07 -0.0065598033 0 7929600 -0.0065598038 -0.0065598038 1.5849882e-07 7.5182908e-07 3.1497009e-07 -5.913027e-07 -0.0065598038 0 7929700 -0.0065598044 -0.0065598044 1.5551938e-07 7.3741432e-07 3.0899122e-07 -5.7984739e-07 -0.0065598044 0 7929800 -0.0065598049 -0.0065598049 1.52605e-07 7.2335909e-07 3.0315869e-07 -5.6870277e-07 -0.0065598049 0 7929900 -0.0065598054 -0.0065598054 1.4975429e-07 7.0965289e-07 2.9746833e-07 -5.5785834e-07 -0.0065598054 0 7930000 -0.0065598059 -0.0065598059 1.4696589e-07 6.9628552e-07 2.9191611e-07 -5.4730397e-07 -0.0065598059 0 7930100 -0.0065598064 -0.0065598064 1.4423841e-07 6.8324712e-07 2.8649811e-07 -5.3703e-07 -0.0065598064 0 7930200 -0.0065598069 -0.0065598069 1.4157053e-07 6.7052814e-07 2.8121053e-07 -5.2702708e-07 -0.0065598069 0 7930300 -0.0065598074 -0.0065598074 1.3896091e-07 6.5811935e-07 2.760497e-07 -5.1728631e-07 -0.0065598074 0 7930400 -0.0065598079 -0.0065598079 1.3640825e-07 6.4601179e-07 2.7101204e-07 -5.0779907e-07 -0.0065598079 0 7930500 -0.0065598084 -0.0065598084 1.3391127e-07 6.3419682e-07 2.6609409e-07 -4.9855709e-07 -0.0065598084 0 7930600 -0.0065598088 -0.0065598088 1.3146868e-07 6.2266601e-07 2.6129249e-07 -4.8955247e-07 -0.0065598088 0 7930700 -0.0065598093 -0.0065598093 1.2907926e-07 6.1141129e-07 2.5660402e-07 -4.8077752e-07 -0.0065598093 0 7930800 -0.0065598097 -0.0065598097 1.2674177e-07 6.0042474e-07 2.5202549e-07 -4.7222494e-07 -0.0065598097 0 7930900 -0.0065598102 -0.0065598102 1.24455e-07 5.8969878e-07 2.4755385e-07 -4.6388763e-07 -0.0065598102 0 7931000 -0.0065598106 -0.0065598106 1.2221779e-07 5.7922602e-07 2.4318616e-07 -4.557588e-07 -0.0065598106 0 7931100 -0.006559811 -0.006559811 1.2002897e-07 5.689993e-07 2.3891952e-07 -4.4783192e-07 -0.006559811 0 7931200 -0.0065598115 -0.0065598115 1.178874e-07 5.5901171e-07 2.3475116e-07 -4.4010067e-07 -0.0065598115 0 7931300 -0.0065598119 -0.0065598119 1.1579196e-07 5.4925653e-07 2.3067835e-07 -4.3255898e-07 -0.0065598119 0 7931400 -0.0065598123 -0.0065598123 1.1374158e-07 5.3972725e-07 2.2669849e-07 -4.2520101e-07 -0.0065598123 0 7931500 -0.0065598127 -0.0065598127 1.1173517e-07 5.3041761e-07 2.2280903e-07 -4.1802112e-07 -0.0065598127 0 7931600 -0.0065598131 -0.0065598131 1.0977169e-07 5.2132147e-07 2.1900749e-07 -4.1101388e-07 -0.0065598131 0 7931700 -0.0065598135 -0.0065598135 1.0785013e-07 5.1243293e-07 2.1529151e-07 -4.0417407e-07 -0.0065598135 0 7931800 -0.0065598139 -0.0065598139 1.0596946e-07 5.0374626e-07 2.1165874e-07 -3.9749663e-07 -0.0065598139 0 7931900 -0.0065598142 -0.0065598142 1.0412871e-07 4.952559e-07 2.0810695e-07 -3.9097671e-07 -0.0065598142 0 7932000 -0.0065598146 -0.0065598146 1.0232693e-07 4.8695647e-07 2.0463393e-07 -3.8460961e-07 -0.0065598146 0 7932100 -0.006559815 -0.006559815 1.0056318e-07 4.7884275e-07 2.0123759e-07 -3.7839081e-07 -0.006559815 0 7932141 -0.0065598151 -0.0065598151 9.9850815e-08 4.7556862e-07 1.9986676e-07 -3.7588294e-07 -0.0065598151 0 Loop time of 46.7796 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655964399188 -0.00655981512366 -0.00655981512729 Force two-norm initial, final = 3.76013e-05 1.9068e-06 Force max component initial, final = 3.37623e-05 3.68077e-07 Final line search alpha, max atom move = 1 3.68077e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.373 | 42.373 | 42.373 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.02 | 1.02 | 1.02 | 0.0 | 2.18 Output | 0.040496 | 0.040496 | 0.040496 | 0.0 | 0.09 Modify | 0.031701 | 0.031701 | 0.031701 | 0.0 | 0.07 Other | | 3.315 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7932141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7932141 -0.006556915 -0.006556915 0.0038883136 -0.0039325543 0.003031112 0.012566383 -0.006556915 0 7932200 -0.0065569272 -0.0065569272 1.6907989e-06 -0.00014413449 6.2935207e-05 8.6271677e-05 -0.0065569272 0 7932300 -0.0065569341 -0.0065569341 6.9349961e-07 5.8568934e-06 1.4736146e-06 -5.2500092e-06 -0.0065569341 0 7932400 -0.0065569407 -0.0065569407 6.9286838e-07 5.9933774e-06 1.169044e-06 -5.0838162e-06 -0.0065569407 0 7932500 -0.0065569469 -0.0065569469 6.9121174e-07 5.8250088e-06 1.1401456e-06 -4.8915192e-06 -0.0065569469 0 7932600 -0.0065569528 -0.0065569528 6.8851739e-07 5.6614296e-06 1.1127039e-06 -4.7085814e-06 -0.0065569528 0 7932700 -0.0065569584 -0.0065569584 6.8489334e-07 5.5032548e-06 1.0858979e-06 -4.5344727e-06 -0.0065569584 0 7932800 -0.0065569638 -0.0065569638 6.8043889e-07 5.3502908e-06 1.0597199e-06 -4.368694e-06 -0.0065569638 0 7932900 -0.0065569689 -0.0065569689 6.7524505e-07 5.2023492e-06 1.0341637e-06 -4.2107777e-06 -0.0065569689 0 7933000 -0.0065569737 -0.0065569737 6.6939533e-07 5.0592488e-06 1.0092223e-06 -4.0602852e-06 -0.0065569737 0 7933100 -0.0065569784 -0.0065569784 6.6296617e-07 4.9208158e-06 9.8488787e-07 -3.9168052e-06 -0.0065569784 0 7933200 -0.0065569828 -0.0065569828 6.5602765e-07 4.7868828e-06 9.6115188e-07 -3.7799518e-06 -0.0065569828 0 7933300 -0.006556987 -0.006556987 6.4864384e-07 4.6572891e-06 9.3800532e-07 -3.6493629e-06 -0.006556987 0 7933400 -0.006556991 -0.006556991 6.4087334e-07 4.5318799e-06 9.1543869e-07 -3.5246986e-06 -0.006556991 0 7933500 -0.0065569949 -0.0065569949 6.3276972e-07 4.4105066e-06 8.9344208e-07 -3.4056395e-06 -0.0065569949 0 7933600 -0.0065569986 -0.0065569986 6.2438186e-07 4.2930261e-06 8.7200525e-07 -3.2918858e-06 -0.0065569986 0 7933700 -0.0065570021 -0.0065570021 6.1575436e-07 4.1793009e-06 8.5111769e-07 -3.1831556e-06 -0.0065570021 0 7933800 -0.0065570054 -0.0065570054 6.0692786e-07 4.0691987e-06 8.3076868e-07 -3.0791838e-06 -0.0065570054 0 7933900 -0.0065570087 -0.0065570087 5.9793933e-07 3.962592e-06 8.1094732e-07 -2.9797213e-06 -0.0065570087 0 7934000 -0.0065570118 -0.0065570118 5.8882244e-07 3.8593584e-06 7.9164262e-07 -2.8845336e-06 -0.0065570118 0 7934100 -0.0065570147 -0.0065570147 5.796077e-07 3.7593798e-06 7.7284346e-07 -2.7934002e-06 -0.0065570147 0 7934200 -0.0065570176 -0.0065570176 5.7032282e-07 3.6625429e-06 7.5453874e-07 -2.7061132e-06 -0.0065570176 0 7934300 -0.0065570203 -0.0065570203 5.6099286e-07 3.5687384e-06 7.3671729e-07 -2.6224771e-06 -0.0065570203 0 7934400 -0.006557023 -0.006557023 5.516405e-07 3.4778611e-06 7.19368e-07 -2.5423076e-06 -0.006557023 0 7934500 -0.0065570255 -0.0065570255 5.4228616e-07 3.3898097e-06 7.0247978e-07 -2.465431e-06 -0.0065570255 0 7934600 -0.0065570279 -0.0065570279 5.3294828e-07 3.3044869e-06 6.8604162e-07 -2.3916837e-06 -0.0065570279 0 7934700 -0.0065570303 -0.0065570303 5.2364337e-07 3.2217986e-06 6.7004259e-07 -2.3209111e-06 -0.0065570303 0 7934800 -0.0065570325 -0.0065570325 5.1438627e-07 3.1416545e-06 6.5447188e-07 -2.2529676e-06 -0.0065570325 0 7934900 -0.0065570347 -0.0065570347 5.0519021e-07 3.0639676e-06 6.3931877e-07 -2.1877157e-06 -0.0065570347 0 7935000 -0.0065570368 -0.0065570368 4.9606698e-07 2.9886539e-06 6.2457271e-07 -2.1250256e-06 -0.0065570368 0 7935100 -0.0065570388 -0.0065570388 4.8702706e-07 2.9156326e-06 6.1022329e-07 -2.0647747e-06 -0.0065570388 0 7935200 -0.0065570408 -0.0065570408 4.7807967e-07 2.8448259e-06 5.9626023e-07 -2.0068471e-06 -0.0065570408 0 7935300 -0.0065570427 -0.0065570427 4.6923296e-07 2.7761588e-06 5.8267344e-07 -1.9511334e-06 -0.0065570427 0 7935400 -0.0065570445 -0.0065570445 4.6049404e-07 2.709559e-06 5.6945303e-07 -1.8975299e-06 -0.0065570445 0 7935500 -0.0065570463 -0.0065570463 4.5186909e-07 2.6449569e-06 5.5658923e-07 -1.8459389e-06 -0.0065570463 0 7935600 -0.006557048 -0.006557048 4.4336342e-07 2.5822854e-06 5.4407249e-07 -1.7962676e-06 -0.006557048 0 7935700 -0.0065570496 -0.0065570496 4.3498159e-07 2.5214797e-06 5.3189345e-07 -1.7484284e-06 -0.0065570496 0 7935800 -0.0065570512 -0.0065570512 4.2672743e-07 2.4624775e-06 5.2004293e-07 -1.7023382e-06 -0.0065570512 0 7935900 -0.0065570528 -0.0065570528 4.1860414e-07 2.4052187e-06 5.0851195e-07 -1.6579182e-06 -0.0065570528 0 7936000 -0.0065570543 -0.0065570543 4.1061431e-07 2.3496453e-06 4.9729173e-07 -1.6150941e-06 -0.0065570543 0 7936100 -0.0065570557 -0.0065570557 4.0276001e-07 2.2957014e-06 4.8637368e-07 -1.5737951e-06 -0.0065570557 0 7936200 -0.0065570572 -0.0065570572 3.950428e-07 2.2433332e-06 4.7574941e-07 -1.5339542e-06 -0.0065570572 0 7936300 -0.0065570585 -0.0065570585 3.8746384e-07 2.1924886e-06 4.6541073e-07 -1.4955078e-06 -0.0065570585 0 7936400 -0.0065570599 -0.0065570599 3.8002386e-07 2.1431176e-06 4.5534964e-07 -1.4583956e-06 -0.0065570599 0 7936500 -0.0065570612 -0.0065570612 3.7272324e-07 2.0951717e-06 4.4555834e-07 -1.4225604e-06 -0.0065570612 0 7936600 -0.0065570624 -0.0065570624 3.6556201e-07 2.0486045e-06 4.3602922e-07 -1.3879477e-06 -0.0065570624 0 7936700 -0.0065570637 -0.0065570637 3.5853995e-07 2.0033708e-06 4.2675486e-07 -1.3545058e-06 -0.0065570637 0 7936800 -0.0065570649 -0.0065570649 3.5165655e-07 1.9594274e-06 4.1772804e-07 -1.3221858e-06 -0.0065570649 0 7936900 -0.006557066 -0.006557066 3.4491106e-07 1.9167323e-06 4.089417e-07 -1.2909408e-06 -0.006557066 0 7937000 -0.0065570672 -0.0065570672 3.3830254e-07 1.8752451e-06 4.0038901e-07 -1.2607265e-06 -0.0065570672 0 7937100 -0.0065570683 -0.0065570683 3.3182984e-07 1.8349268e-06 3.9206328e-07 -1.2315006e-06 -0.0065570683 0 7937200 -0.0065570694 -0.0065570694 3.2549166e-07 1.7957399e-06 3.8395801e-07 -1.2032229e-06 -0.0065570694 0 7937300 -0.0065570704 -0.0065570704 3.1928656e-07 1.7576479e-06 3.7606691e-07 -1.1758552e-06 -0.0065570704 0 7937400 -0.0065570714 -0.0065570714 3.1321294e-07 1.7206159e-06 3.683838e-07 -1.1493609e-06 -0.0065570714 0 7937500 -0.0065570724 -0.0065570724 3.0726912e-07 1.6846101e-06 3.6090273e-07 -1.1237054e-06 -0.0065570724 0 7937600 -0.0065570734 -0.0065570734 3.014533e-07 1.6495977e-06 3.5361785e-07 -1.0988556e-06 -0.0065570734 0 7937700 -0.0065570744 -0.0065570744 2.9576362e-07 1.6155472e-06 3.4652355e-07 -1.0747799e-06 -0.0065570744 0 7937800 -0.0065570753 -0.0065570753 2.9019812e-07 1.5824282e-06 3.3961431e-07 -1.0514482e-06 -0.0065570753 0 7937900 -0.0065570762 -0.0065570762 2.847548e-07 1.5502113e-06 3.3288482e-07 -1.0288318e-06 -0.0065570762 0 7938000 -0.0065570771 -0.0065570771 2.7943158e-07 1.5188681e-06 3.2632987e-07 -1.0069032e-06 -0.0065570771 0 7938100 -0.006557078 -0.006557078 2.742264e-07 1.4883711e-06 3.1994445e-07 -9.8563639e-07 -0.006557078 0 7938200 -0.0065570789 -0.0065570789 2.6913711e-07 1.458694e-06 3.1372366e-07 -9.650063e-07 -0.0065570789 0 7938300 -0.0065570797 -0.0065570797 2.6416156e-07 1.429811e-06 3.0766275e-07 -9.4498909e-07 -0.0065570797 0 7938400 -0.0065570805 -0.0065570805 2.5929756e-07 1.4016976e-06 3.0175709e-07 -9.2556196e-07 -0.0065570805 0 7938500 -0.0065570813 -0.0065570813 2.5454296e-07 1.3743297e-06 2.9600224e-07 -9.0670309e-07 -0.0065570813 0 7938600 -0.0065570821 -0.0065570821 2.4989556e-07 1.3476845e-06 2.9039383e-07 -8.8839165e-07 -0.0065570821 0 7938700 -0.0065570829 -0.0065570829 2.4535317e-07 1.3217395e-06 2.8492766e-07 -8.7060768e-07 -0.0065570829 0 7938800 -0.0065570836 -0.0065570836 2.409136e-07 1.2964733e-06 2.795996e-07 -8.5333212e-07 -0.0065570836 0 7938900 -0.0065570844 -0.0065570844 2.3657469e-07 1.2718651e-06 2.7440572e-07 -8.3654671e-07 -0.0065570844 0 7939000 -0.0065570851 -0.0065570851 2.3233428e-07 1.2478947e-06 2.6934215e-07 -8.2023395e-07 -0.0065570851 0 7939100 -0.0065570858 -0.0065570858 2.2819021e-07 1.2245426e-06 2.6440513e-07 -8.0437713e-07 -0.0065570858 0 7939200 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-0.0065570922 1.9159342e-07 1.021195e-06 2.212486e-07 -6.676633e-07 -0.0065570922 0 7940200 -0.0065570928 -0.0065570928 1.883746e-07 1.0035329e-06 2.1748656e-07 -6.5589566e-07 -0.0065570928 0 7940300 -0.0065570934 -0.0065570934 1.8522842e-07 9.8630063e-07 2.1381401e-07 -6.4442938e-07 -0.0065570934 0 7940400 -0.0065570939 -0.0065570939 1.8215313e-07 9.6948559e-07 2.1022846e-07 -6.3325465e-07 -0.0065570939 0 7940500 -0.0065570945 -0.0065570945 1.79147e-07 9.530756e-07 2.0672744e-07 -6.2236204e-07 -0.0065570945 0 7940600 -0.006557095 -0.006557095 1.7620834e-07 9.370589e-07 2.0330861e-07 -6.1174251e-07 -0.006557095 0 7940700 -0.0065570956 -0.0065570956 1.7333546e-07 9.214241e-07 1.9996965e-07 -6.0138736e-07 -0.0065570956 0 7940800 -0.0065570961 -0.0065570961 1.7052677e-07 9.0616017e-07 1.9670834e-07 -5.9128819e-07 -0.0065570961 0 7940900 -0.0065570966 -0.0065570966 1.6778066e-07 8.9125643e-07 1.9352251e-07 -5.8143696e-07 -0.0065570966 0 7941000 -0.0065570971 -0.0065570971 1.6509559e-07 8.7670257e-07 1.9041008e-07 -5.7182589e-07 -0.0065570971 0 7941100 -0.0065570976 -0.0065570976 1.6247003e-07 8.6248859e-07 1.8736901e-07 -5.6244751e-07 -0.0065570976 0 7941200 -0.0065570981 -0.0065570981 1.5990249e-07 8.486048e-07 1.8439732e-07 -5.5329464e-07 -0.0065570981 0 7941300 -0.0065570986 -0.0065570986 1.5739154e-07 8.3504184e-07 1.8149311e-07 -5.4436033e-07 -0.0065570986 0 7941400 -0.0065570991 -0.0065570991 1.5493574e-07 8.2179061e-07 1.7865451e-07 -5.3563791e-07 -0.0065570991 0 7941500 -0.0065570996 -0.0065570996 1.5253371e-07 8.0884236e-07 1.7587973e-07 -5.2712095e-07 -0.0065570996 0 7941600 -0.0065571 -0.0065571 1.5018412e-07 7.9618856e-07 1.7316703e-07 -5.1880322e-07 -0.0065571 0 7941700 -0.0065571005 -0.0065571005 1.4788564e-07 7.8382097e-07 1.7051471e-07 -5.1067876e-07 -0.0065571005 0 7941800 -0.0065571009 -0.0065571009 1.4563696e-07 7.717316e-07 1.6792112e-07 -5.0274184e-07 -0.0065571009 0 7941900 -0.0065571014 -0.0065571014 1.4343687e-07 7.5991274e-07 1.6538468e-07 -4.9498683e-07 -0.0065571014 0 7942000 -0.0065571018 -0.0065571018 1.4128411e-07 7.4835687e-07 1.6290384e-07 -4.874084e-07 -0.0065571018 0 7942100 -0.0065571023 -0.0065571023 1.391775e-07 7.3705677e-07 1.604771e-07 -4.8000137e-07 -0.0065571023 0 7942141 -0.0065571024 -0.0065571024 1.3832685e-07 7.32496e-07 1.5949743e-07 -4.7701287e-07 -0.0065571024 0 Loop time of 46.7993 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655691498784 -0.00655710242417 -0.00655710242845 Force two-norm initial, final = 3.67179e-05 2.06755e-06 Force max component initial, final = 3.31922e-05 4.81063e-07 Final line search alpha, max atom move = 1 4.81063e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.412 | 42.412 | 42.412 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0604 | 1.0604 | 1.0604 | 0.0 | 2.27 Output | 0.04008 | 0.04008 | 0.04008 | 0.0 | 0.09 Modify | 0.052051 | 0.052051 | 0.052051 | 0.0 | 0.11 Other | | 3.235 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7942141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7942141 -0.006554455 -0.006554455 0.0035952828 -0.0037169849 0.0024254865 0.012077347 -0.006554455 0 7942200 -0.0065544661 -0.0065544661 1.8009521e-06 -0.00012803757 5.0439712e-05 8.3000714e-05 -0.0065544661 0 7942300 -0.0065544723 -0.0065544723 8.6325389e-07 6.8357596e-06 9.6973045e-07 -5.2157284e-06 -0.0065544723 0 7942400 -0.0065544782 -0.0065544782 8.5518471e-07 6.9074373e-06 7.1485256e-07 -5.0567357e-06 -0.0065544782 0 7942500 -0.0065544839 -0.0065544839 8.4644895e-07 6.7146572e-06 6.9877395e-07 -4.8740843e-06 -0.0065544839 0 7942600 -0.0065544893 -0.0065544893 8.3707291e-07 6.5276578e-06 6.836509e-07 -4.7000899e-06 -0.0065544893 0 7942700 -0.0065544944 -0.0065544944 8.2714055e-07 6.3469108e-06 6.6877726e-07 -4.5342664e-06 -0.0065544944 0 7942800 -0.0065544993 -0.0065544993 8.1672843e-07 6.1721868e-06 6.5415856e-07 -4.3761601e-06 -0.0065544993 0 7942900 -0.006554504 -0.006554504 8.0590637e-07 6.0032634e-06 6.3980096e-07 -4.2253452e-06 -0.006554504 0 7943000 -0.0065545084 -0.0065545084 7.9473795e-07 5.8399273e-06 6.2570934e-07 -4.0814228e-06 -0.0065545084 0 7943100 -0.0065545127 -0.0065545127 7.8328103e-07 5.6819736e-06 6.1188742e-07 -3.9440179e-06 -0.0065545127 0 7943200 -0.0065545168 -0.0065545168 7.7158821e-07 5.5292058e-06 5.9833787e-07 -3.812779e-06 -0.0065545168 0 7943300 -0.0065545207 -0.0065545207 7.5970726e-07 5.3814349e-06 5.8506244e-07 -3.6873755e-06 -0.0065545207 0 7943400 -0.0065545244 -0.0065545244 7.4768144e-07 5.2384795e-06 5.7206201e-07 -3.5674972e-06 -0.0065545244 0 7943500 -0.006554528 -0.006554528 7.3555003e-07 5.1001656e-06 5.5933676e-07 -3.4528523e-06 -0.006554528 0 7943600 -0.0065545314 -0.0065545314 7.2334842e-07 4.9663255e-06 5.4688613e-07 -3.3431664e-06 -0.0065545314 0 7943700 -0.0065545347 -0.0065545347 7.1110867e-07 4.8367986e-06 5.3470901e-07 -3.2381816e-06 -0.0065545347 0 7943800 -0.0065545379 -0.0065545379 6.9885955e-07 4.7114302e-06 5.2280373e-07 -3.1376553e-06 -0.0065545379 0 7943900 -0.006554541 -0.006554541 6.8662701e-07 4.5900717e-06 5.1116814e-07 -3.0413588e-06 -0.006554541 0 7944000 -0.0065545439 -0.0065545439 6.7443428e-07 4.4725803e-06 4.9979972e-07 -2.9490771e-06 -0.0065545439 0 7944100 -0.0065545467 -0.0065545467 6.6230217e-07 4.3588186e-06 4.8869552e-07 -2.8606076e-06 -0.0065545467 0 7944200 -0.0065545494 -0.0065545494 6.5024922e-07 4.2486547e-06 4.7785232e-07 -2.7757594e-06 -0.0065545494 0 7944300 -0.006554552 -0.006554552 6.3829193e-07 4.1419615e-06 4.672666e-07 -2.6943523e-06 -0.006554552 0 7944400 -0.0065545545 -0.0065545545 6.264449e-07 4.038617e-06 4.5693459e-07 -2.6162168e-06 -0.0065545545 0 7944500 -0.006554557 -0.006554557 6.1472104e-07 3.9385035e-06 4.4685234e-07 -2.5411927e-06 -0.006554557 0 7944600 -0.0065545593 -0.0065545593 6.0313164e-07 3.8415082e-06 4.3701571e-07 -2.469129e-06 -0.0065545593 0 7944700 -0.0065545616 -0.0065545616 5.9168658e-07 3.7475222e-06 4.2742042e-07 -2.3998829e-06 -0.0065545616 0 7944800 -0.0065545638 -0.0065545638 5.8039441e-07 3.6564409e-06 4.1806208e-07 -2.3333198e-06 -0.0065545638 0 7944900 -0.0065545659 -0.0065545659 5.6926249e-07 3.5681636e-06 4.0893618e-07 -2.2693123e-06 -0.0065545659 0 7945000 -0.0065545679 -0.0065545679 5.5829708e-07 3.4825934e-06 4.0003815e-07 -2.2077403e-06 -0.0065545679 0 7945100 -0.0065545699 -0.0065545699 5.4750344e-07 3.399637e-06 3.9136338e-07 -2.1484901e-06 -0.0065545699 0 7945200 -0.0065545718 -0.0065545718 5.3688595e-07 3.3192045e-06 3.8290721e-07 -2.0914539e-06 -0.0065545718 0 7945300 -0.0065545737 -0.0065545737 5.2644813e-07 3.2412095e-06 3.7466494e-07 -2.03653e-06 -0.0065545737 0 7945400 -0.0065545755 -0.0065545755 5.1619277e-07 3.1655686e-06 3.6663189e-07 -1.9836222e-06 -0.0065545755 0 7945500 -0.0065545773 -0.0065545773 5.0612198e-07 3.0922018e-06 3.5880336e-07 -1.9326392e-06 -0.0065545773 0 7945600 -0.006554579 -0.006554579 4.9623728e-07 3.0210316e-06 3.5117469e-07 -1.8834945e-06 -0.006554579 0 7945700 -0.0065545806 -0.0065545806 4.865396e-07 2.9519838e-06 3.4374122e-07 -1.8361063e-06 -0.0065545806 0 7945800 -0.0065545822 -0.0065545822 4.7702938e-07 2.8849867e-06 3.3649834e-07 -1.7903969e-06 -0.0065545822 0 7945900 -0.0065545838 -0.0065545838 4.6770664e-07 2.8199712e-06 3.2944148e-07 -1.7462928e-06 -0.0065545838 0 7946000 -0.0065545853 -0.0065545853 4.5857095e-07 2.7568708e-06 3.2256611e-07 -1.703724e-06 -0.0065545853 0 7946100 -0.0065545868 -0.0065545868 4.4962156e-07 2.6956213e-06 3.1586776e-07 -1.6626244e-06 -0.0065545868 0 7946200 -0.0065545882 -0.0065545882 4.4085738e-07 2.636161e-06 3.0934201e-07 -1.6229309e-06 -0.0065545882 0 7946300 -0.0065545896 -0.0065545896 4.3227702e-07 2.5784304e-06 3.0298451e-07 -1.5845839e-06 -0.0065545896 0 7946400 -0.006554591 -0.006554591 4.2387886e-07 2.5223721e-06 2.96791e-07 -1.5475265e-06 -0.006554591 0 7946500 -0.0065545923 -0.0065545923 4.1566103e-07 2.4679306e-06 2.9075725e-07 -1.5117048e-06 -0.0065545923 0 7946600 -0.0065545936 -0.0065545936 4.0762149e-07 2.4150527e-06 2.8487914e-07 -1.4770674e-06 -0.0065545936 0 7946700 -0.0065545949 -0.0065545949 3.99758e-07 2.3636869e-06 2.7915259e-07 -1.4435655e-06 -0.0065545949 0 7946800 -0.0065545961 -0.0065545961 3.9206818e-07 2.3137837e-06 2.7357364e-07 -1.4111528e-06 -0.0065545961 0 7946900 -0.0065545973 -0.0065545973 3.8454952e-07 2.2652952e-06 2.6813837e-07 -1.379785e-06 -0.0065545973 0 7947000 -0.0065545985 -0.0065545985 3.771994e-07 2.2181753e-06 2.6284296e-07 -1.3494201e-06 -0.0065545985 0 7947100 -0.0065545997 -0.0065545997 3.7001511e-07 2.1723795e-06 2.5768367e-07 -1.3200179e-06 -0.0065545997 0 7947200 -0.0065546008 -0.0065546008 3.6299383e-07 2.1278649e-06 2.5265683e-07 -1.2915402e-06 -0.0065546008 0 7947300 -0.0065546019 -0.0065546019 3.5613273e-07 2.08459e-06 2.477589e-07 -1.2639508e-06 -0.0065546019 0 7947400 -0.006554603 -0.006554603 3.4942889e-07 2.042515e-06 2.4298633e-07 -1.2372147e-06 -0.006554603 0 7947500 -0.006554604 -0.006554604 3.4287935e-07 2.0016013e-06 2.3833574e-07 -1.211299e-06 -0.006554604 0 7947600 -0.0065546051 -0.0065546051 3.3648113e-07 1.9618117e-06 2.3380378e-07 -1.1861721e-06 -0.0065546051 0 7947700 -0.0065546061 -0.0065546061 3.3023125e-07 1.9231103e-06 2.293872e-07 -1.1618037e-06 -0.0065546061 0 7947800 -0.0065546071 -0.0065546071 3.2412669e-07 1.8854624e-06 2.2508284e-07 -1.1381652e-06 -0.0065546071 0 7947900 -0.0065546081 -0.0065546081 3.1816444e-07 1.8488347e-06 2.2088758e-07 -1.115229e-06 -0.0065546081 0 7948000 -0.006554609 -0.006554609 3.1234149e-07 1.8131949e-06 2.1679843e-07 -1.0929688e-06 -0.006554609 0 7948100 -0.0065546099 -0.0065546099 3.0665482e-07 1.7785117e-06 2.1281243e-07 -1.0713597e-06 -0.0065546099 0 7948200 -0.0065546109 -0.0065546109 3.0110149e-07 1.7447551e-06 2.0892675e-07 -1.0503774e-06 -0.0065546109 0 7948300 -0.0065546118 -0.0065546118 2.956785e-07 1.7118961e-06 2.0513855e-07 -1.0299992e-06 -0.0065546118 0 7948400 -0.0065546126 -0.0065546126 2.9038294e-07 1.6799067e-06 2.0144516e-07 -1.010203e-06 -0.0065546126 0 7948500 -0.0065546135 -0.0065546135 2.8521189e-07 1.6487596e-06 1.9784393e-07 -9.9096787e-07 -0.0065546135 0 7948600 -0.0065546144 -0.0065546144 2.8016247e-07 1.6184288e-06 1.9433228e-07 -9.7227368e-07 -0.0065546144 0 7948700 -0.0065546152 -0.0065546152 2.7523185e-07 1.588889e-06 1.9090771e-07 -9.5410115e-07 -0.0065546152 0 7948800 -0.006554616 -0.006554616 2.7041723e-07 1.5601158e-06 1.875678e-07 -9.3643186e-07 -0.006554616 0 7948900 -0.0065546168 -0.0065546168 2.6571584e-07 1.5320855e-06 1.8431016e-07 -9.1924815e-07 -0.0065546168 0 7949000 -0.0065546176 -0.0065546176 2.6112498e-07 1.5047755e-06 1.8113252e-07 -9.0253307e-07 -0.0065546176 0 7949100 -0.0065546184 -0.0065546184 2.5664195e-07 1.4781636e-06 1.7803262e-07 -8.8627039e-07 -0.0065546184 0 7949200 -0.0065546192 -0.0065546192 2.5226416e-07 1.4522287e-06 1.750083e-07 -8.7044456e-07 -0.0065546192 0 7949300 -0.0065546199 -0.0065546199 2.4798899e-07 1.4269502e-06 1.7205744e-07 -8.5504063e-07 -0.0065546199 0 7949400 -0.0065546206 -0.0065546206 2.4381394e-07 1.4023081e-06 1.6917801e-07 -8.4004429e-07 -0.0065546206 0 7949500 -0.0065546214 -0.0065546214 2.397365e-07 1.3782833e-06 1.6636798e-07 -8.254418e-07 -0.0065546214 0 7949600 -0.0065546221 -0.0065546221 2.3575425e-07 1.3548573e-06 1.6362543e-07 -8.1121995e-07 -0.0065546221 0 7949700 -0.0065546228 -0.0065546228 2.318648e-07 1.332012e-06 1.6094848e-07 -7.9736607e-07 -0.0065546228 0 7949800 -0.0065546235 -0.0065546235 2.2806582e-07 1.3097302e-06 1.583353e-07 -7.83868e-07 -0.0065546235 0 7949900 -0.0065546242 -0.0065546242 2.24355e-07 1.287995e-06 1.557841e-07 -7.7071405e-07 -0.0065546242 0 7950000 -0.0065546248 -0.0065546248 2.2073014e-07 1.2667902e-06 1.5329318e-07 -7.5789297e-07 -0.0065546248 0 7950100 -0.0065546255 -0.0065546255 2.1718903e-07 1.2461002e-06 1.5086086e-07 -7.4539398e-07 -0.0065546255 0 7950200 -0.0065546262 -0.0065546262 2.1372953e-07 1.2259097e-06 1.4848552e-07 -7.3320668e-07 -0.0065546262 0 7950300 -0.0065546268 -0.0065546268 2.1034955e-07 1.2062042e-06 1.4616555e-07 -7.2132109e-07 -0.0065546268 0 7950400 -0.0065546274 -0.0065546274 2.0704706e-07 1.1869693e-06 1.4389945e-07 -7.0972761e-07 -0.0065546274 0 7950500 -0.0065546281 -0.0065546281 2.0382006e-07 1.1681915e-06 1.4168571e-07 -6.98417e-07 -0.0065546281 0 7950600 -0.0065546287 -0.0065546287 2.0066661e-07 1.1498573e-06 1.395229e-07 -6.8738035e-07 -0.0065546287 0 7950700 -0.0065546293 -0.0065546293 1.9758481e-07 1.1319539e-06 1.3740962e-07 -6.7660911e-07 -0.0065546293 0 7950800 -0.0065546299 -0.0065546299 1.9457281e-07 1.114469e-06 1.353445e-07 -6.6609505e-07 -0.0065546299 0 7950900 -0.0065546305 -0.0065546305 1.916288e-07 1.0973904e-06 1.3332622e-07 -6.5583021e-07 -0.0065546305 0 7951000 -0.006554631 -0.006554631 1.8875101e-07 1.0807065e-06 1.313535e-07 -6.4580696e-07 -0.006554631 0 7951100 -0.0065546316 -0.0065546316 1.8593775e-07 1.0644061e-06 1.294251e-07 -6.3601792e-07 -0.0065546316 0 7951200 -0.0065546322 -0.0065546322 1.8318732e-07 1.0484782e-06 1.2753979e-07 -6.2645601e-07 -0.0065546322 0 7951300 -0.0065546327 -0.0065546327 1.804981e-07 1.0329122e-06 1.2569643e-07 -6.1711437e-07 -0.0065546327 0 7951400 -0.0065546333 -0.0065546333 1.778685e-07 1.017698e-06 1.2389386e-07 -6.079864e-07 -0.0065546333 0 7951500 -0.0065546338 -0.0065546338 1.7529698e-07 1.0028257e-06 1.2213097e-07 -5.9906574e-07 -0.0065546338 0 7951600 -0.0065546343 -0.0065546343 1.7278202e-07 9.8828561e-07 1.2040671e-07 -5.9034627e-07 -0.0065546343 0 7951700 -0.0065546349 -0.0065546349 1.7032215e-07 9.7406848e-07 1.1872002e-07 -5.8182204e-07 -0.0065546349 0 7951800 -0.0065546354 -0.0065546354 1.6791596e-07 9.6016535e-07 1.170699e-07 -5.7348737e-07 -0.0065546354 0 7951900 -0.0065546359 -0.0065546359 1.6556204e-07 9.4656749e-07 1.1545537e-07 -5.6533673e-07 -0.0065546359 0 7952000 -0.0065546364 -0.0065546364 1.6325904e-07 9.3326646e-07 1.1387547e-07 -5.573648e-07 -0.0065546364 0 7952100 -0.0065546369 -0.0065546369 1.6100566e-07 9.2025412e-07 1.1232929e-07 -5.4956644e-07 -0.0065546369 0 7952141 -0.0065546371 -0.0065546371 1.600958e-07 9.1500065e-07 1.1170488e-07 -5.4641813e-07 -0.0065546371 0 Loop time of 46.7711 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655445503051 -0.00655463710996 -0.0065546371149 Force two-norm initial, final = 3.49706e-05 2.22234e-06 Force max component initial, final = 3.19088e-05 5.43524e-07 Final line search alpha, max atom move = 1 5.43524e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.286 | 42.286 | 42.286 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0544 | 1.0544 | 1.0544 | 0.0 | 2.25 Output | 0.040156 | 0.040156 | 0.040156 | 0.0 | 0.09 Modify | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.29 Other | | 3.256 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7952141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7952141 -0.0065520839 -0.0065520839 0.003547733 -0.002719806 0.002376609 0.010986396 -0.0065520839 0 7952200 -0.0065520926 -0.0065520926 1.8501281e-06 -0.00010580202 3.9297738e-05 7.2054667e-05 -0.0065520926 0 7952300 -0.0065520977 -0.0065520977 9.4741169e-07 6.9249062e-06 5.8668296e-07 -4.6693541e-06 -0.0065520977 0 7952400 -0.0065521025 -0.0065521025 9.3332963e-07 6.9512593e-06 3.8360299e-07 -4.5348734e-06 -0.0065521025 0 7952500 -0.0065521072 -0.0065521072 9.189835e-07 6.7614058e-06 3.7603225e-07 -4.3804875e-06 -0.0065521072 0 7952600 -0.0065521116 -0.0065521116 9.044195e-07 6.5773246e-06 3.6907131e-07 -4.2331374e-06 -0.0065521116 0 7952700 -0.0065521158 -0.0065521158 8.896907e-07 6.3993653e-06 3.6214356e-07 -4.0924368e-06 -0.0065521158 0 7952800 -0.0065521199 -0.0065521199 8.7484495e-07 6.2273033e-06 3.5525915e-07 -3.9580276e-06 -0.0065521199 0 7952900 -0.0065521237 -0.0065521237 8.5992542e-07 6.060921e-06 3.4842859e-07 -3.8295734e-06 -0.0065521237 0 7953000 -0.0065521275 -0.0065521275 8.44971e-07 5.90001e-06 3.4166113e-07 -3.7067582e-06 -0.0065521275 0 7953100 -0.006552131 -0.006552131 8.3001669e-07 5.7443701e-06 3.3496494e-07 -3.5892849e-06 -0.006552131 0 7953200 -0.0065521344 -0.0065521344 8.1509386e-07 5.5938088e-06 3.2834716e-07 -3.4768744e-06 -0.0065521344 0 7953300 -0.0065521377 -0.0065521377 8.002306e-07 5.4481417e-06 3.21814e-07 -3.3692639e-06 -0.0065521377 0 7953400 -0.0065521409 -0.0065521409 7.8545198e-07 5.3071913e-06 3.1537081e-07 -3.2662062e-06 -0.0065521409 0 7953500 -0.0065521439 -0.0065521439 7.7078031e-07 5.1707873e-06 3.090222e-07 -3.1674686e-06 -0.0065521439 0 7953600 -0.0065521469 -0.0065521469 7.5623537e-07 5.0387661e-06 3.0277205e-07 -3.072832e-06 -0.0065521469 0 7953700 -0.0065521497 -0.0065521497 7.4183462e-07 4.9109703e-06 2.9662363e-07 -2.98209e-06 -0.0065521497 0 7953800 -0.0065521524 -0.0065521524 7.2759341e-07 4.7872488e-06 2.9057963e-07 -2.8950482e-06 -0.0065521524 0 7953900 -0.006552155 -0.006552155 7.1352516e-07 4.6674563e-06 2.846422e-07 -2.811523e-06 -0.006552155 0 7954000 -0.0065521576 -0.0065521576 6.9964153e-07 4.5514533e-06 2.7881303e-07 -2.7313417e-06 -0.0065521576 0 7954100 -0.00655216 -0.00655216 6.8595258e-07 4.4391053e-06 2.7309341e-07 -2.654341e-06 -0.00655216 0 7954200 -0.0065521624 -0.0065521624 6.7246689e-07 4.3302834e-06 2.6748419e-07 -2.5803669e-06 -0.0065521624 0 7954300 -0.0065521647 -0.0065521647 6.591917e-07 4.2248633e-06 2.6198591e-07 -2.5092741e-06 -0.0065521647 0 7954400 -0.0065521669 -0.0065521669 6.4613309e-07 4.1227256e-06 2.5659881e-07 -2.4409251e-06 -0.0065521669 0 7954500 -0.006552169 -0.006552169 6.3329597e-07 4.0237555e-06 2.5132281e-07 -2.3751904e-06 -0.006552169 0 7954600 -0.0065521711 -0.0065521711 6.2068431e-07 3.9278424e-06 2.4615763e-07 -2.3119471e-06 -0.0065521711 0 7954700 -0.0065521731 -0.0065521731 6.0830114e-07 3.83488e-06 2.4110271e-07 -2.2510793e-06 -0.0065521731 0 7954800 -0.0065521751 -0.0065521751 5.9614867e-07 3.744766e-06 2.3615734e-07 -2.1924773e-06 -0.0065521751 0 7954900 -0.006552177 -0.006552177 5.8422841e-07 3.6574019e-06 2.3132062e-07 -2.1360373e-06 -0.006552177 0 7955000 -0.0065521788 -0.0065521788 5.7254117e-07 3.5726929e-06 2.2659149e-07 -2.0816609e-06 -0.0065521788 0 7955100 -0.0065521806 -0.0065521806 5.6108716e-07 3.4905478e-06 2.2196876e-07 -2.0292551e-06 -0.0065521806 0 7955200 -0.0065521823 -0.0065521823 5.4986607e-07 3.4108788e-06 2.1745111e-07 -1.9787317e-06 -0.0065521823 0 7955300 -0.006552184 -0.006552184 5.388771e-07 3.3336011e-06 2.1303713e-07 -1.930007e-06 -0.006552184 0 7955400 -0.0065521857 -0.0065521857 5.2811901e-07 3.2586335e-06 2.087253e-07 -1.8830018e-06 -0.0065521857 0 7955500 -0.0065521873 -0.0065521873 5.1759021e-07 3.1858975e-06 2.0451407e-07 -1.8376409e-06 -0.0065521873 0 7955600 -0.0065521889 -0.0065521889 5.0728872e-07 3.1153175e-06 2.0040176e-07 -1.7938531e-06 -0.0065521889 0 7955700 -0.0065521904 -0.0065521904 4.9721231e-07 3.0468208e-06 1.9638671e-07 -1.7515706e-06 -0.0065521904 0 7955800 -0.0065521919 -0.0065521919 4.8735844e-07 2.9803373e-06 1.9246714e-07 -1.7107291e-06 -0.0065521919 0 7955900 -0.0065521933 -0.0065521933 4.7772437e-07 2.9157993e-06 1.8864127e-07 -1.6712675e-06 -0.0065521933 0 7956000 -0.0065521947 -0.0065521947 4.6830714e-07 2.8531419e-06 1.8490732e-07 -1.6331278e-06 -0.0065521947 0 7956100 -0.0065521961 -0.0065521961 4.5910365e-07 2.7923024e-06 1.8126346e-07 -1.5962549e-06 -0.0065521961 0 7956200 -0.0065521975 -0.0065521975 4.501106e-07 2.7332202e-06 1.7770784e-07 -1.5605963e-06 -0.0065521975 0 7956300 -0.0065521988 -0.0065521988 4.4132459e-07 2.6758372e-06 1.742386e-07 -1.526102e-06 -0.0065521988 0 7956400 -0.0065522001 -0.0065522001 4.3274214e-07 2.6200971e-06 1.7085392e-07 -1.4927246e-06 -0.0065522001 0 7956500 -0.0065522014 -0.0065522014 4.2435963e-07 2.5659459e-06 1.6755191e-07 -1.460419e-06 -0.0065522014 0 7956600 -0.0065522026 -0.0065522026 4.1617341e-07 2.5133314e-06 1.6433077e-07 -1.4291419e-06 -0.0065522026 0 7956700 -0.0065522038 -0.0065522038 4.0817978e-07 2.4622031e-06 1.6118864e-07 -1.3988525e-06 -0.0065522038 0 7956800 -0.006552205 -0.006552205 4.0037496e-07 2.4125127e-06 1.5812371e-07 -1.3695116e-06 -0.006552205 0 7956900 -0.0065522061 -0.0065522061 3.9275517e-07 2.3642133e-06 1.5513416e-07 -1.3410819e-06 -0.0065522061 0 7957000 -0.0065522073 -0.0065522073 3.8531663e-07 2.3172596e-06 1.5221823e-07 -1.313528e-06 -0.0065522073 0 7957100 -0.0065522084 -0.0065522084 3.7805552e-07 2.2716083e-06 1.4937414e-07 -1.2868159e-06 -0.0065522084 0 7957200 -0.0065522095 -0.0065522095 3.7096805e-07 2.2272173e-06 1.4660016e-07 -1.2609133e-06 -0.0065522095 0 7957300 -0.0065522106 -0.0065522106 3.6405042e-07 2.1840461e-06 1.4389455e-07 -1.2357893e-06 -0.0065522106 0 7957400 -0.0065522116 -0.0065522116 3.5729887e-07 2.1420555e-06 1.4125563e-07 -1.2114145e-06 -0.0065522116 0 7957500 -0.0065522127 -0.0065522127 3.5070966e-07 2.1012078e-06 1.3868175e-07 -1.1877605e-06 -0.0065522127 0 7957600 -0.0065522137 -0.0065522137 3.4427907e-07 2.0614666e-06 1.3617126e-07 -1.1648007e-06 -0.0065522137 0 7957700 -0.0065522147 -0.0065522147 3.3800342e-07 2.0227968e-06 1.3372255e-07 -1.1425091e-06 -0.0065522147 0 7957800 -0.0065522156 -0.0065522156 3.318791e-07 1.9851645e-06 1.3133406e-07 -1.1208612e-06 -0.0065522156 0 7957900 -0.0065522166 -0.0065522166 3.2590249e-07 1.9485368e-06 1.2900422e-07 -1.0998336e-06 -0.0065522166 0 7958000 -0.0065522176 -0.0065522176 3.2007007e-07 1.9128823e-06 1.2673155e-07 -1.0794036e-06 -0.0065522176 0 7958100 -0.0065522185 -0.0065522185 3.1437837e-07 1.8781703e-06 1.2451454e-07 -1.0595497e-06 -0.0065522185 0 7958200 -0.0065522194 -0.0065522194 3.0882392e-07 1.8443714e-06 1.2235174e-07 -1.0402514e-06 -0.0065522194 0 7958300 -0.0065522203 -0.0065522203 3.0340337e-07 1.8114572e-06 1.2024175e-07 -1.0214888e-06 -0.0065522203 0 7958400 -0.0065522212 -0.0065522212 2.9811339e-07 1.7794001e-06 1.1818316e-07 -1.0032431e-06 -0.0065522212 0 7958500 -0.006552222 -0.006552222 2.9295073e-07 1.7481736e-06 1.1617461e-07 -9.8549604e-07 -0.006552222 0 7958600 -0.0065522229 -0.0065522229 2.8791218e-07 1.7177521e-06 1.1421479e-07 -9.6823037e-07 -0.0065522229 0 7958700 -0.0065522237 -0.0065522237 2.8299463e-07 1.6881109e-06 1.123024e-07 -9.5142938e-07 -0.0065522237 0 7958800 -0.0065522246 -0.0065522246 2.7819498e-07 1.6592259e-06 1.1043617e-07 -9.3507712e-07 -0.0065522246 0 7958900 -0.0065522254 -0.0065522254 2.7351024e-07 1.6310741e-06 1.0861488e-07 -9.1915823e-07 -0.0065522254 0 7959000 -0.0065522262 -0.0065522262 2.6893745e-07 1.6036331e-06 1.0683731e-07 -9.0365806e-07 -0.0065522262 0 7959100 -0.006552227 -0.006552227 2.6447375e-07 1.5768814e-06 1.0510231e-07 -8.8856247e-07 -0.006552227 0 7959200 -0.0065522278 -0.0065522278 2.6011631e-07 1.5507981e-06 1.0340871e-07 -8.7385789e-07 -0.0065522278 0 7959300 -0.0065522285 -0.0065522285 2.5586236e-07 1.525363e-06 1.0175542e-07 -8.5953136e-07 -0.0065522285 0 7959400 -0.0065522293 -0.0065522293 2.5170923e-07 1.5005567e-06 1.0014134e-07 -8.4557034e-07 -0.0065522293 0 7959500 -0.0065522301 -0.0065522301 2.4765428e-07 1.4763603e-06 9.8565423e-08 -8.3196287e-07 -0.0065522301 0 7959600 -0.0065522308 -0.0065522308 2.4369494e-07 1.4527556e-06 9.7026628e-08 -8.1869737e-07 -0.0065522308 0 7959700 -0.0065522315 -0.0065522315 2.3982872e-07 1.429725e-06 9.5523966e-08 -8.0576278e-07 -0.0065522315 0 7959800 -0.0065522322 -0.0065522322 2.3605316e-07 1.4072514e-06 9.4056452e-08 -7.9314841e-07 -0.0065522322 0 7959900 -0.0065522329 -0.0065522329 2.3236588e-07 1.3853185e-06 9.2623131e-08 -7.8084402e-07 -0.0065522329 0 7960000 -0.0065522336 -0.0065522336 2.2876456e-07 1.3639103e-06 9.1223103e-08 -7.6883974e-07 -0.0065522336 0 7960100 -0.0065522343 -0.0065522343 2.2524692e-07 1.3430114e-06 8.9855449e-08 -7.5712608e-07 -0.0065522343 0 7960200 -0.006552235 -0.006552235 2.2181076e-07 1.3226069e-06 8.8519293e-08 -7.456939e-07 -0.006552235 0 7960300 -0.0065522357 -0.0065522357 2.1845392e-07 1.3026824e-06 8.7213791e-08 -7.3453441e-07 -0.0065522357 0 7960400 -0.0065522363 -0.0065522363 2.1517431e-07 1.2832239e-06 8.5938121e-08 -7.2363913e-07 -0.0065522363 0 7960500 -0.006552237 -0.006552237 2.1196988e-07 1.2642181e-06 8.4691474e-08 -7.1299992e-07 -0.006552237 0 7960600 -0.0065522376 -0.0065522376 2.0883863e-07 1.2456518e-06 8.3473066e-08 -7.0260891e-07 -0.0065522376 0 7960700 -0.0065522383 -0.0065522383 2.0577864e-07 1.2275123e-06 8.2282129e-08 -6.9245855e-07 -0.0065522383 0 7960800 -0.0065522389 -0.0065522389 2.0278802e-07 1.2097876e-06 8.1117953e-08 -6.8254151e-07 -0.0065522389 0 7960900 -0.0065522395 -0.0065522395 1.9986492e-07 1.1924658e-06 7.9979789e-08 -6.728508e-07 -0.0065522395 0 7961000 -0.0065522401 -0.0065522401 1.9700755e-07 1.1755353e-06 7.8866944e-08 -6.6337962e-07 -0.0065522401 0 7961100 -0.0065522407 -0.0065522407 1.9421418e-07 1.1589852e-06 7.7778748e-08 -6.5412143e-07 -0.0065522407 0 7961200 -0.0065522413 -0.0065522413 1.9148313e-07 1.1428048e-06 7.6714543e-08 -6.4506993e-07 -0.0065522413 0 7961300 -0.0065522419 -0.0065522419 1.8881273e-07 1.1269835e-06 7.5673676e-08 -6.3621905e-07 -0.0065522419 0 7961400 -0.0065522425 -0.0065522425 1.8620139e-07 1.1115115e-06 7.4655542e-08 -6.2756289e-07 -0.0065522425 0 7961500 -0.0065522431 -0.0065522431 1.8364754e-07 1.0963789e-06 7.3659522e-08 -6.1909581e-07 -0.0065522431 0 7961600 -0.0065522437 -0.0065522437 1.8114968e-07 1.0815763e-06 7.2685039e-08 -6.1081234e-07 -0.0065522437 0 7961700 -0.0065522442 -0.0065522442 1.7870632e-07 1.0670947e-06 7.1731509e-08 -6.0270721e-07 -0.0065522442 0 7961800 -0.0065522448 -0.0065522448 1.7631604e-07 1.052925e-06 7.0798381e-08 -5.947753e-07 -0.0065522448 0 7961900 -0.0065522453 -0.0065522453 1.7397743e-07 1.0390589e-06 6.9885129e-08 -5.870117e-07 -0.0065522453 0 7962000 -0.0065522459 -0.0065522459 1.7168915e-07 1.0254879e-06 6.8991218e-08 -5.7941166e-07 -0.0065522459 0 7962100 -0.0065522464 -0.0065522464 1.6944987e-07 1.0122041e-06 6.8116128e-08 -5.7197058e-07 -0.0065522464 0 7962141 -0.0065522466 -0.0065522466 1.6854564e-07 1.0068389e-06 6.7762683e-08 -5.6896463e-07 -0.0065522466 0 Loop time of 46.8734 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655208385099 -0.00655224663605 -0.00655224664138 Force two-norm initial, final = 3.14412e-05 2.30938e-06 Force max component initial, final = 2.90336e-05 5.64022e-07 Final line search alpha, max atom move = 1 5.64022e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.21 | 42.21 | 42.21 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1609 | 1.1609 | 1.1609 | 0.0 | 2.48 Output | 0.044275 | 0.044275 | 0.044275 | 0.0 | 0.09 Modify | 0.031552 | 0.031552 | 0.031552 | 0.0 | 0.07 Other | | 3.427 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7962141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7962141 -0.0065504646 -0.0065504646 0.0024867392 -0.0020706833 0.001492009 0.0080388918 -0.0065504646 0 7962200 -0.0065504697 -0.0065504697 1.5392531e-06 -7.4093526e-05 2.530917e-05 5.3402115e-05 -0.0065504697 0 7962300 -0.006550473 -0.006550473 9.0017824e-07 5.9263695e-06 3.2643193e-07 -3.5522667e-06 -0.006550473 0 7962400 -0.0065504762 -0.0065504762 8.8311299e-07 5.9193958e-06 1.8844085e-07 -3.4584976e-06 -0.0065504762 0 7962500 -0.0065504793 -0.0065504793 8.6614694e-07 5.7629522e-06 1.8516471e-07 -3.3496761e-06 -0.0065504793 0 7962600 -0.0065504822 -0.0065504822 8.4932393e-07 5.6112413e-06 1.8226305e-07 -3.2455325e-06 -0.0065504822 0 7962700 -0.0065504851 -0.0065504851 8.3266558e-07 5.464482e-06 1.7933633e-07 -3.1458216e-06 -0.0065504851 0 7962800 -0.0065504878 -0.0065504878 8.1619069e-07 5.3224959e-06 1.7639219e-07 -3.0503161e-06 -0.0065504878 0 7962900 -0.0065504904 -0.0065504904 7.999157e-07 5.1851108e-06 1.7343854e-07 -2.9588022e-06 -0.0065504904 0 7963000 -0.006550493 -0.006550493 7.8385492e-07 5.0521609e-06 1.704825e-07 -2.8710786e-06 -0.006550493 0 7963100 -0.0065504954 -0.0065504954 7.6802067e-07 4.923487e-06 1.6753047e-07 -2.7869555e-06 -0.0065504954 0 7963200 -0.0065504977 -0.0065504977 7.5242351e-07 4.7989362e-06 1.6458819e-07 -2.7062539e-06 -0.0065504977 0 7963300 -0.0065505 -0.0065505 7.3707236e-07 4.6783614e-06 1.6166078e-07 -2.6288051e-06 -0.0065505 0 7963400 -0.0065505022 -0.0065505022 7.2197466e-07 4.561621e-06 1.5875283e-07 -2.5544499e-06 -0.0065505022 0 7963500 -0.0065505043 -0.0065505043 7.071365e-07 4.4485793e-06 1.5586835e-07 -2.4830381e-06 -0.0065505043 0 7963600 -0.0065505064 -0.0065505064 6.9256277e-07 4.3391053e-06 1.5301095e-07 -2.414428e-06 -0.0065505064 0 7963700 -0.0065505083 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-1.2391636e-06 -0.0065505456 0 7966500 -0.0065505466 -0.0065505466 3.8251103e-07 2.2738846e-06 8.8044977e-08 -1.2143964e-06 -0.0065505466 0 7966600 -0.0065505476 -0.0065505476 3.7519989e-07 2.22954e-06 8.6441266e-08 -1.1903816e-06 -0.0065505476 0 7966700 -0.0065505486 -0.0065505486 3.6807002e-07 2.1864257e-06 8.4874886e-08 -1.1670905e-06 -0.0065505486 0 7966800 -0.0065505495 -0.0065505495 3.6111711e-07 2.1445019e-06 8.334511e-08 -1.1444957e-06 -0.0065505495 0 7966900 -0.0065505504 -0.0065505504 3.5433687e-07 2.1037304e-06 8.1851186e-08 -1.122571e-06 -0.0065505504 0 7967000 -0.0065505513 -0.0065505513 3.4772509e-07 2.0640743e-06 8.0392365e-08 -1.1012914e-06 -0.0065505513 0 7967100 -0.0065505522 -0.0065505522 3.4127764e-07 2.025498e-06 7.8967923e-08 -1.0806331e-06 -0.0065505522 0 7967200 -0.0065505531 -0.0065505531 3.349904e-07 1.9879671e-06 7.7577103e-08 -1.060573e-06 -0.0065505531 0 7967300 -0.006550554 -0.006550554 3.2885938e-07 1.9514484e-06 7.6219176e-08 -1.0410894e-06 -0.006550554 0 7967400 -0.0065505548 -0.0065505548 3.2288062e-07 1.9159098e-06 7.4893403e-08 -1.0221614e-06 -0.0065505548 0 7967500 -0.0065505557 -0.0065505557 3.1705024e-07 1.8813204e-06 7.3599057e-08 -1.0037688e-06 -0.0065505557 0 7967600 -0.0065505565 -0.0065505565 3.1136447e-07 1.8476504e-06 7.2335424e-08 -9.8589245e-07 -0.0065505565 0 7967700 -0.0065505573 -0.0065505573 3.0581955e-07 1.8148709e-06 7.1101776e-08 -9.6851405e-07 -0.0065505573 0 7967800 -0.0065505581 -0.0065505581 3.0041186e-07 1.7829541e-06 6.9897431e-08 -9.5161595e-07 -0.0065505581 0 7967900 -0.0065505589 -0.0065505589 2.9513781e-07 1.751873e-06 6.8721669e-08 -9.3518127e-07 -0.0065505589 0 7968000 -0.0065505597 -0.0065505597 2.8999391e-07 1.7216018e-06 6.7573819e-08 -9.1919386e-07 -0.0065505597 0 7968100 -0.0065505605 -0.0065505605 2.8497673e-07 1.6921152e-06 6.6453211e-08 -9.036382e-07 -0.0065505605 0 7968200 -0.0065505612 -0.0065505612 2.8008295e-07 1.6633891e-06 6.5359169e-08 -8.8849941e-07 -0.0065505612 0 7968300 -0.006550562 -0.006550562 2.7530929e-07 1.6354001e-06 6.4291043e-08 -8.7376324e-07 -0.006550562 0 7968400 -0.0065505627 -0.0065505627 2.7065257e-07 1.6081255e-06 6.3248199e-08 -8.5941598e-07 -0.0065505627 0 7968500 -0.0065505634 -0.0065505634 2.6610967e-07 1.5815435e-06 6.2230006e-08 -8.4544448e-07 -0.0065505634 0 7968600 -0.0065505641 -0.0065505641 2.6167753e-07 1.5556329e-06 6.1235823e-08 -8.3183614e-07 -0.0065505641 0 7968700 -0.0065505649 -0.0065505649 2.5735323e-07 1.5303734e-06 6.0265097e-08 -8.1857883e-07 -0.0065505649 0 7968800 -0.0065505656 -0.0065505656 2.5313383e-07 1.5057452e-06 5.9317185e-08 -8.0566092e-07 -0.0065505656 0 7968900 -0.0065505662 -0.0065505662 2.4901654e-07 1.4817293e-06 5.8391535e-08 -7.9307121e-07 -0.0065505662 0 7969000 -0.0065505669 -0.0065505669 2.4499861e-07 1.4583072e-06 5.7487567e-08 -7.8079894e-07 -0.0065505669 0 7969100 -0.0065505676 -0.0065505676 2.4107735e-07 1.4354611e-06 5.6604736e-08 -7.6883379e-07 -0.0065505676 0 7969200 -0.0065505683 -0.0065505683 2.3725015e-07 1.4131738e-06 5.5742492e-08 -7.5716583e-07 -0.0065505683 0 7969300 -0.0065505689 -0.0065505689 2.3351448e-07 1.3914286e-06 5.4900307e-08 -7.4578549e-07 -0.0065505689 0 7969400 -0.0065505696 -0.0065505696 2.2986785e-07 1.3702095e-06 5.4077658e-08 -7.3468358e-07 -0.0065505696 0 7969500 -0.0065505702 -0.0065505702 2.2630785e-07 1.3495008e-06 5.3274031e-08 -7.2385125e-07 -0.0065505702 0 7969600 -0.0065505708 -0.0065505708 2.2283215e-07 1.3292875e-06 5.2488963e-08 -7.1327998e-07 -0.0065505708 0 7969700 -0.0065505715 -0.0065505715 2.1943844e-07 1.309555e-06 5.172194e-08 -7.0296158e-07 -0.0065505715 0 7969800 -0.0065505721 -0.0065505721 2.1612452e-07 1.2902892e-06 5.0972501e-08 -6.9288815e-07 -0.0065505721 0 7969900 -0.0065505727 -0.0065505727 2.1288822e-07 1.2714766e-06 5.0240193e-08 -6.830521e-07 -0.0065505727 0 7970000 -0.0065505733 -0.0065505733 2.0972744e-07 1.2531038e-06 4.9524566e-08 -6.7344609e-07 -0.0065505733 0 7970100 -0.0065505739 -0.0065505739 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1.0909594e-06 4.319496e-08 -5.8860564e-07 -0.006550579 0 7971100 -0.0065505795 -0.0065505795 1.7939611e-07 1.076668e-06 4.2636345e-08 -5.8111604e-07 -0.0065505795 0 7971200 -0.00655058 -0.00655058 1.7699704e-07 1.0626879e-06 4.2089848e-08 -5.7378665e-07 -0.00655058 0 7971300 -0.0065505806 -0.0065505806 1.746509e-07 1.0490104e-06 4.1555179e-08 -5.6661284e-07 -0.0065505806 0 7971400 -0.0065505811 -0.0065505811 1.7235627e-07 1.035627e-06 4.1032013e-08 -5.5959022e-07 -0.0065505811 0 7971500 -0.0065505816 -0.0065505816 1.7011178e-07 1.0225298e-06 4.0520047e-08 -5.5271448e-07 -0.0065505816 0 7971600 -0.0065505821 -0.0065505821 1.6791608e-07 1.0097108e-06 4.0018996e-08 -5.4598151e-07 -0.0065505821 0 7971700 -0.0065505826 -0.0065505826 1.6576789e-07 9.9716241e-07 3.9528575e-08 -5.3938732e-07 -0.0065505826 0 7971800 -0.0065505831 -0.0065505831 1.6366593e-07 9.8487734e-07 3.9048505e-08 -5.3292804e-07 -0.0065505831 0 7971900 -0.0065505836 -0.0065505836 1.61609e-07 9.728484e-07 3.8578525e-08 -5.2659993e-07 -0.0065505836 0 7972000 -0.0065505841 -0.0065505841 1.5959588e-07 9.6106866e-07 3.8118355e-08 -5.2039937e-07 -0.0065505841 0 7972100 -0.0065505846 -0.0065505846 1.5762544e-07 9.4953145e-07 3.7667769e-08 -5.1432289e-07 -0.0065505846 0 7972141 -0.0065505848 -0.0065505848 1.5682963e-07 9.4486977e-07 3.7485731e-08 -5.1186661e-07 -0.0065505848 0 Loop time of 46.698 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655046457951 -0.00655058476174 -0.00655058476654 Force two-norm initial, final = 2.30813e-05 2.19064e-06 Force max component initial, final = 2.12495e-05 5.18351e-07 Final line search alpha, max atom move = 1 5.18351e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.087 | 42.087 | 42.087 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0938 | 1.0938 | 1.0938 | 0.0 | 2.34 Output | 0.0034297 | 0.0034297 | 0.0034297 | 0.0 | 0.01 Modify | 0.088778 | 0.088778 | 0.088778 | 0.0 | 0.19 Other | | 3.425 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7972141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972141 -0.0065494092 -0.0065494092 0.0016564478 -0.0012812287 0.00089060908 0.005359963 -0.0065494092 0 7972200 -0.0065494116 -0.0065494116 1.1534291e-06 -4.5745298e-05 1.3568689e-05 3.5636897e-05 -0.0065494116 0 7972300 -0.0065494135 -0.0065494135 7.2774183e-07 4.3469871e-06 1.7747287e-07 -2.3412345e-06 -0.0065494135 0 7972400 -0.0065494153 -0.0065494153 7.1224037e-07 4.3288842e-06 9.5304619e-08 -2.2874677e-06 -0.0065494153 0 7972500 -0.006549417 -0.006549417 6.9701162e-07 4.2203086e-06 9.3662888e-08 -2.2229366e-06 -0.006549417 0 7972600 -0.0065494187 -0.0065494187 6.820813e-07 4.1149451e-06 9.2253325e-08 -2.1609545e-06 -0.0065494187 0 7972700 -0.0065494203 -0.0065494203 6.6745104e-07 4.0129169e-06 9.083358e-08 -2.1013974e-06 -0.0065494203 0 7972800 -0.0065494218 -0.0065494218 6.5312148e-07 3.9141077e-06 8.9406885e-08 -2.0441501e-06 -0.0065494218 0 7972900 -0.0065494233 -0.0065494233 6.3909248e-07 3.8184048e-06 8.7976774e-08 -1.9891041e-06 -0.0065494233 0 7973000 -0.0065494248 -0.0065494248 6.2536329e-07 3.7256999e-06 8.6546458e-08 -1.9361565e-06 -0.0065494248 0 7973100 -0.0065494262 -0.0065494262 6.1193247e-07 3.6358886e-06 8.5118779e-08 -1.8852099e-06 -0.0065494262 0 7973200 -0.0065494276 -0.0065494276 5.9879813e-07 3.5488704e-06 8.3696345e-08 -1.8361724e-06 -0.0065494276 0 7973300 -0.0065494289 -0.0065494289 5.8595782e-07 3.4645487e-06 8.2281435e-08 -1.7889567e-06 -0.0065494289 0 7973400 -0.0065494302 -0.0065494302 5.7340875e-07 3.3828303e-06 8.0876124e-08 -1.7434802e-06 -0.0065494302 0 7973500 -0.0065494315 -0.0065494315 5.6114769e-07 3.3036257e-06 7.9482235e-08 -1.6996649e-06 -0.0065494315 0 7973600 -0.0065494327 -0.0065494327 5.4917113e-07 3.2268485e-06 7.8101382e-08 -1.6574365e-06 -0.0065494327 0 7973700 -0.0065494339 -0.0065494339 5.3747527e-07 3.1524155e-06 7.6735003e-08 -1.6167247e-06 -0.0065494339 0 7973800 -0.0065494351 -0.0065494351 5.2605603e-07 3.0802466e-06 7.5384349e-08 -1.5774629e-06 -0.0065494351 0 7973900 -0.0065494362 -0.0065494362 5.1490916e-07 3.0102647e-06 7.4050523e-08 -1.5395877e-06 -0.0065494362 0 7974000 -0.0065494373 -0.0065494373 5.0403023e-07 2.9423955e-06 7.2734453e-08 -1.5030392e-06 -0.0065494373 0 7974100 -0.0065494384 -0.0065494384 4.9341463e-07 2.8765673e-06 7.1436968e-08 -1.4677604e-06 -0.0065494384 0 7974200 -0.0065494395 -0.0065494395 4.8305765e-07 2.8127111e-06 7.0158759e-08 -1.4336969e-06 -0.0065494395 0 7974300 -0.0065494405 -0.0065494405 4.7295449e-07 2.7507605e-06 6.8900404e-08 -1.4007974e-06 -0.0065494405 0 7974400 -0.0065494415 -0.0065494415 4.6310023e-07 2.6906513e-06 6.766238e-08 -1.369013e-06 -0.0065494415 0 7974500 -0.0065494425 -0.0065494425 4.5348994e-07 2.6323218e-06 6.6445083e-08 -1.3382971e-06 -0.0065494425 0 7974600 -0.0065494435 -0.0065494435 4.4411863e-07 2.5757124e-06 6.5248817e-08 -1.3086053e-06 -0.0065494435 0 7974700 -0.0065494444 -0.0065494444 4.3498128e-07 2.5207658e-06 6.4073813e-08 -1.2798958e-06 -0.0065494444 0 7974800 -0.0065494453 -0.0065494453 4.2607285e-07 2.4674265e-06 6.2920232e-08 -1.2521282e-06 -0.0065494453 0 7974900 -0.0065494462 -0.0065494462 4.1738834e-07 2.4156413e-06 6.1788171e-08 -1.2252645e-06 -0.0065494462 0 7975000 -0.0065494471 -0.0065494471 4.0892274e-07 2.3653587e-06 6.0677685e-08 -1.1992682e-06 -0.0065494471 0 7975100 -0.006549448 -0.006549448 4.0067104e-07 2.3165291e-06 5.9588765e-08 -1.1741047e-06 -0.006549448 0 7975200 -0.0065494489 -0.0065494489 3.9262831e-07 2.2691046e-06 5.8521349e-08 -1.149741e-06 -0.0065494489 0 7975300 -0.0065494497 -0.0065494497 3.8478963e-07 2.2230391e-06 5.7475362e-08 -1.1261455e-06 -0.0065494497 0 7975400 -0.0065494505 -0.0065494505 3.7715013e-07 2.178288e-06 5.6450655e-08 -1.1032883e-06 -0.0065494505 0 7975500 -0.0065494513 -0.0065494513 3.6970502e-07 2.1348084e-06 5.5447096e-08 -1.0811405e-06 -0.0065494513 0 7975600 -0.0065494521 -0.0065494521 3.6244955e-07 2.092559e-06 5.4464484e-08 -1.0596748e-06 -0.0065494521 0 7975700 -0.0065494529 -0.0065494529 3.5537902e-07 2.0514997e-06 5.3502591e-08 -1.0388652e-06 -0.0065494529 0 7975800 -0.0065494537 -0.0065494537 3.4848884e-07 2.0115919e-06 5.2561205e-08 -1.0186866e-06 -0.0065494537 0 7975900 -0.0065494545 -0.0065494545 3.4177446e-07 1.9727985e-06 5.1640069e-08 -9.9911516e-07 -0.0065494545 0 7976000 -0.0065494552 -0.0065494552 3.3523142e-07 1.9350835e-06 5.0738893e-08 -9.8012811e-07 -0.0065494552 0 7976100 -0.0065494559 -0.0065494559 3.2885533e-07 1.8984122e-06 4.9857409e-08 -9.6170366e-07 -0.0065494559 0 7976200 -0.0065494567 -0.0065494567 3.2264189e-07 1.8627513e-06 4.8995312e-08 -9.4382095e-07 -0.0065494567 0 7976300 -0.0065494574 -0.0065494574 3.1658687e-07 1.8280684e-06 4.8152289e-08 -9.2646003e-07 -0.0065494574 0 7976400 -0.0065494581 -0.0065494581 3.1068615e-07 1.7943323e-06 4.7328028e-08 -9.0960183e-07 -0.0065494581 0 7976500 -0.0065494588 -0.0065494588 3.0493566e-07 1.7615129e-06 4.6522204e-08 -8.9322811e-07 -0.0065494588 0 7976600 -0.0065494594 -0.0065494594 2.9933144e-07 1.7295812e-06 4.5734477e-08 -8.7732137e-07 -0.0065494594 0 7976700 -0.0065494601 -0.0065494601 2.938696e-07 1.6985091e-06 4.4964517e-08 -8.6186484e-07 -0.0065494601 0 7976800 -0.0065494608 -0.0065494608 2.8854635e-07 1.6682696e-06 4.421199e-08 -8.4684251e-07 -0.0065494608 0 7976900 -0.0065494614 -0.0065494614 2.8335797e-07 1.6388363e-06 4.3476554e-08 -8.3223898e-07 -0.0065494614 0 7977000 -0.0065494621 -0.0065494621 2.7830084e-07 1.6101842e-06 4.2757858e-08 -8.1803953e-07 -0.0065494621 0 7977100 -0.0065494627 -0.0065494627 2.7337141e-07 1.5822887e-06 4.2055547e-08 -8.0423003e-07 -0.0065494627 0 7977200 -0.0065494633 -0.0065494633 2.6856623e-07 1.5551263e-06 4.136932e-08 -7.9079693e-07 -0.0065494633 0 7977300 -0.0065494639 -0.0065494639 2.6388193e-07 1.5286742e-06 4.06988e-08 -7.7772721e-07 -0.0065494639 0 7977400 -0.0065494646 -0.0065494646 2.5931522e-07 1.5029104e-06 4.0043666e-08 -7.6500842e-07 -0.0065494646 0 7977500 -0.0065494652 -0.0065494652 2.5486288e-07 1.4778136e-06 3.9403573e-08 -7.5262858e-07 -0.0065494652 0 7977600 -0.0065494658 -0.0065494658 2.5052179e-07 1.4533634e-06 3.8778183e-08 -7.4057619e-07 -0.0065494658 0 7977700 -0.0065494663 -0.0065494663 2.462889e-07 1.4295398e-06 3.8167175e-08 -7.2884022e-07 -0.0065494663 0 7977800 -0.0065494669 -0.0065494669 2.4216124e-07 1.4063236e-06 3.7570215e-08 -7.1741006e-07 -0.0065494669 0 7977900 -0.0065494675 -0.0065494675 2.3813592e-07 1.3836963e-06 3.6986981e-08 -7.0627553e-07 -0.0065494675 0 7978000 -0.0065494681 -0.0065494681 2.3421012e-07 1.36164e-06 3.6417162e-08 -6.9542685e-07 -0.0065494681 0 7978100 -0.0065494686 -0.0065494686 2.3038109e-07 1.3401374e-06 3.5860431e-08 -6.8485459e-07 -0.0065494686 0 7978200 -0.0065494692 -0.0065494692 2.2664617e-07 1.3191717e-06 3.5316483e-08 -6.7454971e-07 -0.0065494692 0 7978300 -0.0065494697 -0.0065494697 2.2300276e-07 1.2987268e-06 3.4785009e-08 -6.6450353e-07 -0.0065494697 0 7978400 -0.0065494703 -0.0065494703 2.1944834e-07 1.2787869e-06 3.4265727e-08 -6.5470764e-07 -0.0065494703 0 7978500 -0.0065494708 -0.0065494708 2.1598043e-07 1.259337e-06 3.3758321e-08 -6.4515404e-07 -0.0065494708 0 7978600 -0.0065494714 -0.0065494714 2.1259665e-07 1.2403624e-06 3.3262516e-08 -6.3583495e-07 -0.0065494714 0 7978700 -0.0065494719 -0.0065494719 2.0929467e-07 1.2218489e-06 3.2778018e-08 -6.2674292e-07 -0.0065494719 0 7978800 -0.0065494724 -0.0065494724 2.0607224e-07 1.2037829e-06 3.2304566e-08 -6.1787077e-07 -0.0065494724 0 7978900 -0.0065494729 -0.0065494729 2.0292714e-07 1.1861512e-06 3.1841864e-08 -6.0921161e-07 -0.0065494729 0 7979000 -0.0065494734 -0.0065494734 1.9985726e-07 1.1689408e-06 3.1389669e-08 -6.0075873e-07 -0.0065494734 0 7979100 -0.0065494739 -0.0065494739 1.968605e-07 1.1521396e-06 3.0947706e-08 -5.9250578e-07 -0.0065494739 0 7979200 -0.0065494744 -0.0065494744 1.9393485e-07 1.1357353e-06 3.0515722e-08 -5.8444652e-07 -0.0065494744 0 7979300 -0.0065494749 -0.0065494749 1.9107834e-07 1.1197166e-06 3.009347e-08 -5.7657504e-07 -0.0065494749 0 7979400 -0.0065494754 -0.0065494754 1.8828905e-07 1.1040721e-06 2.9680698e-08 -5.6888559e-07 -0.0065494754 0 7979500 -0.0065494759 -0.0065494759 1.8556517e-07 1.0887909e-06 2.9277187e-08 -5.6137261e-07 -0.0065494759 0 7979600 -0.0065494764 -0.0065494764 1.8290485e-07 1.0738627e-06 2.8882668e-08 -5.5403081e-07 -0.0065494764 0 7979700 -0.0065494768 -0.0065494768 1.8030638e-07 1.0592772e-06 2.8496948e-08 -5.46855e-07 -0.0065494768 0 7979800 -0.0065494773 -0.0065494773 1.7776804e-07 1.0450246e-06 2.8119792e-08 -5.3984024e-07 -0.0065494773 0 7979894 -0.0065494778 -0.0065494778 1.7545989e-07 1.03206e-06 2.7776522e-08 -5.3345683e-07 -0.0065494778 0 Loop time of 36.2115 on 1 procs for 7753 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654940919976 -0.00654947775031 -0.00654947775031 Force two-norm initial, final = 1.54062e-05 2.15394e-06 Force max component initial, final = 1.41707e-05 4.95517e-07 Final line search alpha, max atom move = 0.5 2.47758e-07 Iterations, force evaluations = 7753 7754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.715 | 32.715 | 32.715 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96618 | 0.96618 | 0.96618 | 0.0 | 2.67 Output | 0.002665 | 0.002665 | 0.002665 | 0.0 | 0.01 Modify | 0.049391 | 0.049391 | 0.049391 | 0.0 | 0.14 Other | | 2.478 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7979894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7979894 -0.0065488312 -0.0065488312 0.00092745929 -0.00061251115 0.00080933673 0.0025855523 -0.0065488312 0 7979900 -0.0065488315 -0.0065488315 0.00039161156 -0.00062393124 0.00036732541 0.0014314405 -0.0065488315 0 7980000 -0.0065488325 -0.0065488325 4.9296e-07 1.269509e-06 1.1815617e-06 -9.7219068e-07 -0.0065488325 0 7980100 -0.0065488335 -0.0065488335 4.8206786e-07 2.7418206e-06 5.1340905e-08 -1.3469579e-06 -0.0065488335 0 7980200 -0.0065488344 -0.0065488344 4.7165838e-07 2.6830454e-06 4.6832932e-08 -1.3149032e-06 -0.0065488344 0 7980300 -0.0065488352 -0.0065488352 4.6150634e-07 2.6223921e-06 4.6044683e-08 -1.2839178e-06 -0.0065488352 0 7980400 -0.0065488361 -0.0065488361 4.5160931e-07 2.5635603e-06 4.5273498e-08 -1.2540059e-06 -0.0065488361 0 7980500 -0.0065488369 -0.0065488369 4.4196211e-07 2.5064988e-06 4.4509498e-08 -1.225122e-06 -0.0065488369 0 7980600 -0.0065488377 -0.0065488377 4.3255957e-07 2.4511479e-06 4.3753447e-08 -1.1972227e-06 -0.0065488377 0 7980700 -0.0065488385 -0.0065488385 4.2339643e-07 2.3974503e-06 4.3006013e-08 -1.170267e-06 -0.0065488385 0 7980800 -0.0065488393 -0.0065488393 4.1446744e-07 2.3453505e-06 4.2267773e-08 -1.144216e-06 -0.0065488393 0 7980900 -0.0065488401 -0.0065488401 4.0576741e-07 2.2947952e-06 4.1539263e-08 -1.1190323e-06 -0.0065488401 0 7981000 -0.0065488409 -0.0065488409 3.9729109e-07 2.2457329e-06 4.08209e-08 -1.0946806e-06 -0.0065488409 0 7981100 -0.0065488416 -0.0065488416 3.8903332e-07 2.198114e-06 4.0113093e-08 -1.0711271e-06 -0.0065488416 0 7981200 -0.0065488423 -0.0065488423 3.8098896e-07 2.1518905e-06 3.9416138e-08 -1.0483398e-06 -0.0065488423 0 7981300 -0.006548843 -0.006548843 3.7315289e-07 2.1070163e-06 3.8730301e-08 -1.0262879e-06 -0.006548843 0 7981400 -0.0065488437 -0.0065488437 3.6552008e-07 2.0634468e-06 3.8055797e-08 -1.0049424e-06 -0.0065488437 0 7981500 -0.0065488444 -0.0065488444 3.5808554e-07 2.0211392e-06 3.7392805e-08 -9.8427533e-07 -0.0065488444 0 7981600 -0.0065488451 -0.0065488451 3.5084436e-07 1.9800518e-06 3.674143e-08 -9.6426017e-07 -0.0065488451 0 7981700 -0.0065488457 -0.0065488457 3.4379168e-07 1.9401448e-06 3.6101782e-08 -9.4487155e-07 -0.0065488457 0 7981800 -0.0065488464 -0.0065488464 3.3692273e-07 1.9013796e-06 3.5473901e-08 -9.2608527e-07 -0.0065488464 0 7981900 -0.006548847 -0.006548847 3.3023281e-07 1.8637188e-06 3.4857839e-08 -9.0787822e-07 -0.006548847 0 7982000 -0.0065488477 -0.0065488477 3.2371732e-07 1.8271267e-06 3.4253584e-08 -8.9022831e-07 -0.0065488477 0 7982100 -0.0065488483 -0.0065488483 3.173717e-07 1.7915685e-06 3.3661106e-08 -8.7311446e-07 -0.0065488483 0 7982200 -0.0065488489 -0.0065488489 3.1119152e-07 1.7570107e-06 3.3080363e-08 -8.5651648e-07 -0.0065488489 0 7982300 -0.0065488495 -0.0065488495 3.0517242e-07 1.7234211e-06 3.2511293e-08 -8.4041511e-07 -0.0065488495 0 7982400 -0.0065488501 -0.0065488501 2.9931012e-07 1.6907684e-06 3.1953803e-08 -8.2479189e-07 -0.0065488501 0 7982500 -0.0065488507 -0.0065488507 2.9360044e-07 1.6590227e-06 3.1407808e-08 -8.0962918e-07 -0.0065488507 0 7982600 -0.0065488512 -0.0065488512 2.8803929e-07 1.6281547e-06 3.0873184e-08 -7.9491007e-07 -0.0065488512 0 7982700 -0.0065488518 -0.0065488518 2.8262264e-07 1.5981366e-06 3.0349802e-08 -7.8061844e-07 -0.0065488518 0 7982800 -0.0065488524 -0.0065488524 2.7734661e-07 1.5689411e-06 2.9837534e-08 -7.667388e-07 -0.0065488524 0 7982900 -0.0065488529 -0.0065488529 2.7220736e-07 1.5405422e-06 2.9336229e-08 -7.532563e-07 -0.0065488529 0 7983000 -0.0065488535 -0.0065488535 2.6720116e-07 1.5129145e-06 2.8845755e-08 -7.4015674e-07 -0.0065488535 0 7983100 -0.006548854 -0.006548854 2.6232436e-07 1.4860337e-06 2.8365923e-08 -7.274265e-07 -0.006548854 0 7983200 -0.0065488545 -0.0065488545 2.575734e-07 1.4598762e-06 2.7896583e-08 -7.1505256e-07 -0.0065488545 0 7983300 -0.0065488551 -0.0065488551 2.5294482e-07 1.4344193e-06 2.7437559e-08 -7.0302238e-07 -0.0065488551 0 7983400 -0.0065488556 -0.0065488556 2.4843521e-07 1.4096409e-06 2.698867e-08 -6.9132397e-07 -0.0065488556 0 7983500 -0.0065488561 -0.0065488561 2.440413e-07 1.38552e-06 2.6549747e-08 -6.7994582e-07 -0.0065488561 0 7983600 -0.0065488566 -0.0065488566 2.3975986e-07 1.3620358e-06 2.6120612e-08 -6.6887686e-07 -0.0065488566 0 7983700 -0.0065488571 -0.0065488571 2.3558777e-07 1.3391687e-06 2.5701077e-08 -6.581065e-07 -0.0065488571 0 7983800 -0.0065488576 -0.0065488576 2.3152195e-07 1.3168995e-06 2.5290939e-08 -6.4762458e-07 -0.0065488576 0 7983900 -0.0065488581 -0.0065488581 2.2755947e-07 1.2952096e-06 2.4890041e-08 -6.3742126e-07 -0.0065488581 0 7984000 -0.0065488586 -0.0065488586 2.2369741e-07 1.2740812e-06 2.4498178e-08 -6.2748719e-07 -0.0065488586 0 7984100 -0.006548859 -0.006548859 2.1993298e-07 1.2534971e-06 2.4115188e-08 -6.1781334e-07 -0.006548859 0 7984200 -0.0065488595 -0.0065488595 2.1626342e-07 1.2334404e-06 2.3740875e-08 -6.0839103e-07 -0.0065488595 0 7984300 -0.00654886 -0.00654886 2.1268608e-07 1.2138951e-06 2.3375035e-08 -5.9921194e-07 -0.00654886 0 7984400 -0.0065488605 -0.0065488605 2.0919835e-07 1.1948456e-06 2.3017505e-08 -5.9026804e-07 -0.0065488605 0 7984500 -0.0065488609 -0.0065488609 2.0579775e-07 1.1762768e-06 2.2668106e-08 -5.8155162e-07 -0.0065488609 0 7984600 -0.0065488614 -0.0065488614 2.0248179e-07 1.158174e-06 2.2326646e-08 -5.7305529e-07 -0.0065488614 0 7984700 -0.0065488618 -0.0065488618 1.9924811e-07 1.1405232e-06 2.1992954e-08 -5.6477187e-07 -0.0065488618 0 7984800 -0.0065488623 -0.0065488623 1.9609438e-07 1.1233108e-06 2.1666852e-08 -5.5669454e-07 -0.0065488623 0 7984900 -0.0065488627 -0.0065488627 1.9301837e-07 1.1065236e-06 2.1348167e-08 -5.4881668e-07 -0.0065488627 0 7985000 -0.0065488631 -0.0065488631 1.9001789e-07 1.0901489e-06 2.1036732e-08 -5.4113192e-07 -0.0065488631 0 7985100 -0.0065488636 -0.0065488636 1.8709081e-07 1.0741742e-06 2.0732377e-08 -5.3363415e-07 -0.0065488636 0 7985200 -0.006548864 -0.006548864 1.8423506e-07 1.0585877e-06 2.0434921e-08 -5.2631747e-07 -0.006548864 0 7985300 -0.0065488644 -0.0065488644 1.8144864e-07 1.0433779e-06 2.0144211e-08 -5.1917618e-07 -0.0065488644 0 7985400 -0.0065488648 -0.0065488648 1.7872961e-07 1.0285336e-06 1.9860103e-08 -5.1220485e-07 -0.0065488648 0 7985500 -0.0065488653 -0.0065488653 1.7607608e-07 1.014044e-06 1.9582414e-08 -5.0539815e-07 -0.0065488653 0 7985600 -0.0065488657 -0.0065488657 1.7348621e-07 9.9989866e-07 1.9311003e-08 -4.9875104e-07 -0.0065488657 0 7985700 -0.0065488661 -0.0065488661 1.709582e-07 9.8608749e-07 1.9045706e-08 -4.922586e-07 -0.0065488661 0 7985800 -0.0065488665 -0.0065488665 1.6849034e-07 9.7260074e-07 1.8786393e-08 -4.8591612e-07 -0.0065488665 0 7985900 -0.0065488669 -0.0065488669 1.6608093e-07 9.5942893e-07 1.8532905e-08 -4.7971903e-07 -0.0065488669 0 7986000 -0.0065488673 -0.0065488673 1.6372837e-07 9.4656293e-07 1.8285104e-08 -4.7366293e-07 -0.0065488673 0 7986100 -0.0065488677 -0.0065488677 1.6143103e-07 9.3399384e-07 1.804284e-08 -4.6774359e-07 -0.0065488677 0 7986200 -0.0065488681 -0.0065488681 1.591874e-07 9.2171315e-07 1.7805975e-08 -4.6195692e-07 -0.0065488681 0 7986300 -0.0065488685 -0.0065488685 1.5699598e-07 9.0971251e-07 1.7574398e-08 -4.5629898e-07 -0.0065488685 0 7986400 -0.0065488688 -0.0065488688 1.5485532e-07 8.9798393e-07 1.7347962e-08 -4.5076593e-07 -0.0065488688 0 7986500 -0.0065488692 -0.0065488692 1.52764e-07 8.865196e-07 1.7126531e-08 -4.4535413e-07 -0.0065488692 0 7986600 -0.0065488696 -0.0065488696 1.5072067e-07 8.7531204e-07 1.6909992e-08 -4.4006002e-07 -0.0065488696 0 7986700 -0.00654887 -0.00654887 1.4872401e-07 8.6435393e-07 1.6698221e-08 -4.3488013e-07 -0.00654887 0 7986800 -0.0065488703 -0.0065488703 1.467727e-07 8.5363822e-07 1.6491094e-08 -4.2981122e-07 -0.0065488703 0 7986900 -0.0065488707 -0.0065488707 1.4486552e-07 8.4315809e-07 1.6288503e-08 -4.2485003e-07 -0.0065488707 0 7987000 -0.0065488711 -0.0065488711 1.4300125e-07 8.329069e-07 1.6090321e-08 -4.1999349e-07 -0.0065488711 0 7987100 -0.0065488714 -0.0065488714 1.411787e-07 8.2287827e-07 1.5896449e-08 -4.1523862e-07 -0.0065488714 0 7987200 -0.0065488718 -0.0065488718 1.3939674e-07 8.1306597e-07 1.5706769e-08 -4.1058253e-07 -0.0065488718 0 7987300 -0.0065488722 -0.0065488722 1.3765426e-07 8.0346403e-07 1.5521185e-08 -4.0602242e-07 -0.0065488722 0 7987400 -0.0065488725 -0.0065488725 1.3595018e-07 7.9406658e-07 1.5339584e-08 -4.0155562e-07 -0.0065488725 0 7987500 -0.0065488729 -0.0065488729 1.3428346e-07 7.84868e-07 1.5161872e-08 -3.9717948e-07 -0.0065488729 0 7987600 -0.0065488732 -0.0065488732 1.3265309e-07 7.7586283e-07 1.4987957e-08 -3.9289151e-07 -0.0065488732 0 7987700 -0.0065488736 -0.0065488736 1.3105808e-07 7.6704576e-07 1.4817728e-08 -3.8868927e-07 -0.0065488736 0 7987800 -0.0065488739 -0.0065488739 1.2949746e-07 7.5841167e-07 1.46511e-08 -3.8457038e-07 -0.0065488739 0 7987900 -0.0065488742 -0.0065488742 1.2797033e-07 7.4995559e-07 1.4487979e-08 -3.8053259e-07 -0.0065488742 0 7988000 -0.0065488746 -0.0065488746 1.2647576e-07 7.4167269e-07 1.4328282e-08 -3.7657368e-07 -0.0065488746 0 7988100 -0.0065488749 -0.0065488749 1.2501291e-07 7.3355831e-07 1.4171923e-08 -3.726915e-07 -0.0065488749 0 7988200 -0.0065488753 -0.0065488753 1.2358092e-07 7.2560793e-07 1.4018814e-08 -3.6888399e-07 -0.0065488753 0 7988300 -0.0065488756 -0.0065488756 1.2217895e-07 7.1781714e-07 1.3868877e-08 -3.6514915e-07 -0.0065488756 0 7988400 -0.0065488759 -0.0065488759 1.2080623e-07 7.101817e-07 1.3722033e-08 -3.6148504e-07 -0.0065488759 0 7988500 -0.0065488762 -0.0065488762 1.1946195e-07 7.0269748e-07 1.357819e-08 -3.5788981e-07 -0.0065488762 0 7988600 -0.0065488766 -0.0065488766 1.181454e-07 6.953605e-07 1.3437293e-08 -3.5436158e-07 -0.0065488766 0 7988700 -0.0065488769 -0.0065488769 1.1685581e-07 6.8816684e-07 1.3299256e-08 -3.5089866e-07 -0.0065488769 0 7988800 -0.0065488772 -0.0065488772 1.155925e-07 6.811128e-07 1.316401e-08 -3.4749931e-07 -0.0065488772 0 7988900 -0.0065488775 -0.0065488775 1.1435476e-07 6.7419469e-07 1.3031489e-08 -3.441619e-07 -0.0065488775 0 7989000 -0.0065488778 -0.0065488778 1.1314193e-07 6.6740896e-07 1.2901618e-08 -3.4088479e-07 -0.0065488778 0 7989100 -0.0065488781 -0.0065488781 1.1195336e-07 6.6075224e-07 1.2774328e-08 -3.3766648e-07 -0.0065488781 0 7989200 -0.0065488785 -0.0065488785 1.1078843e-07 6.5422115e-07 1.2649585e-08 -3.3450545e-07 -0.0065488785 0 7989300 -0.0065488788 -0.0065488788 1.0964652e-07 6.4781248e-07 1.2527286e-08 -3.3140022e-07 -0.0065488788 0 7989400 -0.0065488791 -0.0065488791 1.0852703e-07 6.4152309e-07 1.2407398e-08 -3.2834941e-07 -0.0065488791 0 7989500 -0.0065488794 -0.0065488794 1.0742939e-07 6.3534996e-07 1.2289848e-08 -3.2535164e-07 -0.0065488794 0 7989600 -0.0065488797 -0.0065488797 1.0635303e-07 6.2929012e-07 1.2174576e-08 -3.2240559e-07 -0.0065488797 0 7989700 -0.00654888 -0.00654888 1.0529743e-07 6.2334072e-07 1.2061539e-08 -3.1950996e-07 -0.00654888 0 7989800 -0.0065488803 -0.0065488803 1.0426204e-07 6.1749898e-07 1.1950666e-08 -3.1666353e-07 -0.0065488803 0 7989894 -0.0065488805 -0.0065488805 1.0330675e-07 6.121035e-07 1.1848389e-08 -3.1403163e-07 -0.0065488805 0 Loop time of 46.6158 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654883122233 -0.00654888054543 -0.00654888054837 Force two-norm initial, final = 7.97415e-06 1.71534e-06 Force max component initial, final = 6.83653e-06 3.64417e-07 Final line search alpha, max atom move = 1 3.64417e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.855 | 41.855 | 41.855 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0655 | 1.0655 | 1.0655 | 0.0 | 2.29 Output | 0.0034423 | 0.0034423 | 0.0034423 | 0.0 | 0.01 Modify | 0.072418 | 0.072418 | 0.072418 | 0.0 | 0.16 Other | | 3.619 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7989894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989894 -0.0065489553 -0.0065489553 -0.00010207462 2.1918941e-05 -4.5171545e-05 -0.00028297125 -0.0065489553 0 7989900 -0.0065489554 -0.0065489554 -4.3055583e-05 3.7108561e-05 -9.3915464e-06 -0.00015688376 -0.0065489554 0 7990000 -0.0065489556 -0.0065489556 7.6558861e-08 5.6141308e-07 -2.5064045e-08 -3.0667245e-07 -0.0065489556 0 7990100 -0.0065489559 -0.0065489559 7.6343664e-08 4.7806506e-07 8.5955761e-09 -2.5762965e-07 -0.0065489559 0 7990200 -0.0065489562 -0.0065489562 7.604071e-08 4.7564185e-07 8.7194988e-09 -2.5623922e-07 -0.0065489562 0 7990300 -0.0065489565 -0.0065489565 7.573584e-08 4.7338469e-07 8.6918236e-09 -2.54869e-07 -0.0065489565 0 7990400 -0.0065489567 -0.0065489567 7.5429136e-08 4.7112764e-07 8.6634213e-09 -2.5350365e-07 -0.0065489567 0 7990500 -0.006548957 -0.006548957 7.5120799e-08 4.6887102e-07 8.6347829e-09 -2.5214341e-07 -0.006548957 0 7990600 -0.0065489573 -0.0065489573 7.4810992e-08 4.6661553e-07 8.6059229e-09 -2.5078848e-07 -0.0065489573 0 7990700 -0.0065489575 -0.0065489575 7.4499899e-08 4.6436187e-07 8.5768654e-09 -2.4943903e-07 -0.0065489575 0 7990800 -0.0065489578 -0.0065489578 7.4187677e-08 4.6211067e-07 8.5476245e-09 -2.4809527e-07 -0.0065489578 0 7990900 -0.0065489581 -0.0065489581 7.3874473e-08 4.5986254e-07 8.5182212e-09 -2.4675734e-07 -0.0065489581 0 7991000 -0.0065489583 -0.0065489583 7.3560447e-08 4.5761809e-07 8.4886764e-09 -2.4542542e-07 -0.0065489583 0 7991100 -0.0065489586 -0.0065489586 7.3245738e-08 4.5537784e-07 8.4590077e-09 -2.4409964e-07 -0.0065489586 0 7991200 -0.0065489589 -0.0065489589 7.2930472e-08 4.5314234e-07 8.429227e-09 -2.4278016e-07 -0.0065489589 0 7991300 -0.0065489591 -0.0065489591 7.2614787e-08 4.5091209e-07 8.3993537e-09 -2.4146708e-07 -0.0065489591 0 7991400 -0.0065489594 -0.0065489594 7.2298802e-08 4.4868756e-07 8.369394e-09 -2.4016055e-07 -0.0065489594 0 7991500 -0.0065489596 -0.0065489596 7.1982623e-08 4.4646916e-07 8.3393708e-09 -2.3886066e-07 -0.0065489596 0 7991600 -0.0065489599 -0.0065489599 7.1666373e-08 4.4425735e-07 8.3092982e-09 -2.3756753e-07 -0.0065489599 0 7991700 -0.0065489601 -0.0065489601 7.1350149e-08 4.4205253e-07 8.2791768e-09 -2.3628126e-07 -0.0065489601 0 7991800 -0.0065489604 -0.0065489604 7.1034058e-08 4.3985505e-07 8.2490325e-09 -2.3500191e-07 -0.0065489604 0 7991900 -0.0065489606 -0.0065489606 7.0718191e-08 4.3766529e-07 8.2188653e-09 -2.3372959e-07 -0.0065489606 0 7992000 -0.0065489609 -0.0065489609 7.0402634e-08 4.3548356e-07 8.1886922e-09 -2.3246436e-07 -0.0065489609 0 7992100 -0.0065489611 -0.0065489611 7.0087479e-08 4.3331021e-07 8.1585236e-09 -2.3120629e-07 -0.0065489611 0 7992200 -0.0065489614 -0.0065489614 6.9772809e-08 4.3114552e-07 8.1283672e-09 -2.2995546e-07 -0.0065489614 0 7992300 -0.0065489616 -0.0065489616 6.9458698e-08 4.2898974e-07 8.0982346e-09 -2.2871188e-07 -0.0065489616 0 7992400 -0.0065489618 -0.0065489618 6.914521e-08 4.2684319e-07 8.068121e-09 -2.2747568e-07 -0.0065489618 0 7992500 -0.0065489621 -0.0065489621 6.8832433e-08 4.2470607e-07 8.0380658e-09 -2.2624683e-07 -0.0065489621 0 7992600 -0.0065489623 -0.0065489623 6.8520416e-08 4.2257861e-07 8.0080399e-09 -2.250254e-07 -0.0065489623 0 7992700 -0.0065489626 -0.0065489626 6.8209231e-08 4.2046105e-07 7.9780787e-09 -2.2381144e-07 -0.0065489626 0 7992800 -0.0065489628 -0.0065489628 6.7898942e-08 4.1835358e-07 7.9481779e-09 -2.2260493e-07 -0.0065489628 0 7992900 -0.006548963 -0.006548963 6.7589588e-08 4.1625638e-07 7.9183477e-09 -2.2140596e-07 -0.006548963 0 7993000 -0.0065489633 -0.0065489633 6.7281231e-08 4.1416962e-07 7.888586e-09 -2.2021451e-07 -0.0065489633 0 7993100 -0.0065489635 -0.0065489635 6.6973922e-08 4.1209347e-07 7.8589093e-09 -2.1903062e-07 -0.0065489635 0 7993200 -0.0065489637 -0.0065489637 6.6667707e-08 4.1002808e-07 7.8293153e-09 -2.1785428e-07 -0.0065489637 0 7993300 -0.0065489639 -0.0065489639 6.6362629e-08 4.0797359e-07 7.7998155e-09 -2.1668552e-07 -0.0065489639 0 7993400 -0.0065489642 -0.0065489642 6.6058726e-08 4.059301e-07 7.7704115e-09 -2.1552434e-07 -0.0065489642 0 7993500 -0.0065489644 -0.0065489644 6.5756047e-08 4.0389777e-07 7.7411074e-09 -2.1437074e-07 -0.0065489644 0 7993600 -0.0065489646 -0.0065489646 6.5454609e-08 4.0187666e-07 7.7119084e-09 -2.1322474e-07 -0.0065489646 0 7993700 -0.0065489648 -0.0065489648 6.5154474e-08 3.9986689e-07 7.6828208e-09 -2.1208629e-07 -0.0065489648 0 7993800 -0.0065489651 -0.0065489651 6.4855654e-08 3.9786854e-07 7.6538463e-09 -2.1095542e-07 -0.0065489651 0 7993900 -0.0065489653 -0.0065489653 6.4558178e-08 3.9588168e-07 7.6249889e-09 -2.0983214e-07 -0.0065489653 0 7994000 -0.0065489655 -0.0065489655 6.4262087e-08 3.9390641e-07 7.5962485e-09 -2.087164e-07 -0.0065489655 0 7994100 -0.0065489657 -0.0065489657 6.3967398e-08 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6.2196006e-09 -1.5728973e-07 -0.006548976 0 7999700 -0.0065489762 -0.0065489762 4.9967624e-08 3.00249e-07 6.1991895e-09 -1.5654531e-07 -0.0065489762 0 7999800 -0.0065489763 -0.0065489763 4.9761277e-08 2.9891103e-07 6.1789067e-09 -1.5580611e-07 -0.0065489763 0 7999894 -0.0065489765 -0.0065489765 4.9568578e-08 2.9766174e-07 6.1599683e-09 -1.5511598e-07 -0.0065489765 0 Loop time of 46.5237 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654895533815 -0.00654897648787 -0.00654897648946 Force two-norm initial, final = 1.83863e-06 1.26097e-06 Force max component initial, final = 7.48266e-07 2.59257e-07 Final line search alpha, max atom move = 1 2.59257e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.137 | 42.137 | 42.137 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99619 | 0.99619 | 0.99619 | 0.0 | 2.14 Output | 0.019819 | 0.019819 | 0.019819 | 0.0 | 0.04 Modify | 0.031462 | 0.031462 | 0.031462 | 0.0 | 0.07 Other | | 3.339 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7999894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7999894 -0.0065497483 -0.0065497483 -0.0011021643 0.00062634575 -0.00088011268 -0.0030527261 -0.0065497483 0 7999900 -0.0065497486 -0.0065497486 -0.0004656927 0.00067241024 -0.00037837803 -0.0016911103 -0.0065497486 0 8000000 -0.0065497491 -0.0065497491 -3.7644282e-07 1.2160737e-07 -1.2311525e-06 -1.978332e-08 -0.0065497491 0 8000100 -0.0065497494 -0.0065497494 -3.6422193e-07 -1.4883021e-06 -6.7188587e-08 4.6282486e-07 -0.0065497494 0 8000200 -0.0065497498 -0.0065497498 -3.5250337e-07 -1.4461454e-06 -6.1192438e-08 4.498277e-07 -0.0065497498 0 8000300 -0.0065497501 -0.0065497501 -3.4118621e-07 -1.4013908e-06 -5.9174198e-08 4.3700636e-07 -0.0065497501 0 8000400 -0.0065497504 -0.0065497504 -3.3025782e-07 -1.3579914e-06 -5.7240625e-08 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-6.8871299e-09 -0.006549761 0 8009500 -0.0065497611 -0.0065497611 -1.3329716e-08 -2.9737998e-08 -2.3235735e-09 -7.927577e-09 -0.0065497611 0 8009600 -0.0065497611 -0.0065497611 -1.263529e-08 -2.6768192e-08 -2.1991396e-09 -8.9385392e-09 -0.0065497611 0 8009700 -0.0065497612 -0.0065497612 -1.1959031e-08 -2.387844e-08 -2.0778047e-09 -9.9208469e-09 -0.0065497612 0 8009800 -0.0065497613 -0.0065497613 -1.1300427e-08 -2.1066511e-08 -1.9594935e-09 -1.0875277e-08 -0.0065497613 0 8009894 -0.0065497613 -0.0065497613 -1.0696991e-08 -1.8492319e-08 -1.8509375e-09 -1.1747715e-08 -0.0065497613 0 Loop time of 46.6119 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654974832542 -0.00654976133823 -0.0065497613389 Force two-norm initial, final = 8.76696e-06 8.17641e-07 Force max component initial, final = 8.07238e-06 1.66577e-07 Final line search alpha, max atom move = 1 1.66577e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.097 | 42.097 | 42.097 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0367 | 1.0367 | 1.0367 | 0.0 | 2.22 Output | 0.041028 | 0.041028 | 0.041028 | 0.0 | 0.09 Modify | 0.04779 | 0.04779 | 0.04779 | 0.0 | 0.10 Other | | 3.39 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8009894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8009894 -0.0065509661 -0.0065509661 -0.0017096112 0.0013396627 -0.00099034015 -0.005478156 -0.0065509661 0 8009900 -0.0065509671 -0.0065509671 -0.00072309362 0.0012735623 -0.00035004703 -0.0030927961 -0.0065509671 0 8010000 -0.0065509686 -0.0065509686 -8.2283414e-07 -4.5223928e-07 -1.8747839e-06 -1.4147925e-07 -0.0065509686 0 8010100 -0.0065509695 -0.0065509695 -7.9754004e-07 -3.0269488e-06 -2.0170244e-07 8.3603107e-07 -0.0065509695 0 8010200 -0.0065509704 -0.0065509704 -7.7361028e-07 -2.9526207e-06 -1.8991974e-07 8.2170962e-07 -0.0065509704 0 8010300 -0.0065509712 -0.0065509712 -7.5053143e-07 -2.8744121e-06 -1.8426082e-07 8.0707868e-07 -0.0065509712 0 8010400 -0.006550972 -0.006550972 -7.2827207e-07 -2.798434e-06 -1.7882397e-07 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-0.0065509899 0 8019500 -0.0065509899 -0.0065509899 -8.0376702e-08 -3.3167056e-07 -2.0856348e-08 1.113968e-07 -0.0065509899 0 8019600 -0.00655099 -0.00655099 -7.8802069e-08 -3.250862e-07 -2.0458935e-08 1.0913893e-07 -0.00655099 0 8019700 -0.00655099 -0.00655099 -7.7263914e-08 -3.1865311e-07 -2.0070403e-08 1.0693177e-07 -0.00655099 0 8019800 -0.0065509901 -0.0065509901 -7.5761262e-08 -3.1236731e-07 -1.9690523e-08 1.0477405e-07 -0.0065509901 0 8019894 -0.0065509901 -0.0065509901 -7.4380282e-08 -3.0658948e-07 -1.9341121e-08 1.0278975e-07 -0.0065509901 0 Loop time of 46.5509 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655096613235 -0.00655099009664 -0.00655099009702 Force two-norm initial, final = 1.54715e-05 6.20919e-07 Force max component initial, final = 1.44849e-05 1.06219e-07 Final line search alpha, max atom move = 1 1.06219e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.02 | 42.02 | 42.02 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1963 | 1.1963 | 1.1963 | 0.0 | 2.57 Output | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.05 Modify | 0.089823 | 0.089823 | 0.089823 | 0.0 | 0.19 Other | | 3.221 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8019894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8019894 -0.0065526855 -0.0065526855 -0.0023977226 0.0019357384 -0.0014160308 -0.0077128755 -0.0065526855 0 8019900 -0.0065526874 -0.0065526874 -0.0010143614 0.0018278562 -0.00051120551 -0.0043597349 -0.0065526874 0 8020000 -0.0065526905 -0.0065526905 -1.2565131e-06 -3.8502642e-07 -2.8727624e-06 -5.1175038e-07 -0.0065526905 0 8020100 -0.0065526925 -0.0065526925 -1.2186017e-06 -4.1350368e-06 -4.3152529e-07 9.10757e-07 -0.0065526925 0 8020200 -0.0065526944 -0.0065526944 -1.1825801e-06 -4.0416036e-06 -4.1110653e-07 9.0496996e-07 -0.0065526944 0 8020300 -0.0065526962 -0.0065526962 -1.1478806e-06 -3.9419686e-06 -3.9967154e-07 8.979982e-07 -0.0065526962 0 8020400 -0.006552698 -0.006552698 -1.1144511e-06 -3.8450491e-06 -3.8865843e-07 8.9035424e-07 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-0.0065527381 -0.0065527381 -1.744196e-07 -6.8000932e-07 -6.6178363e-08 2.229289e-07 -0.0065527381 0 8028700 -0.0065527382 -0.0065527382 -1.7144437e-07 -6.6853332e-07 -6.5090986e-08 2.192912e-07 -0.0065527382 0 8028800 -0.0065527383 -0.0065527383 -1.6853767e-07 -6.5731508e-07 -6.4027812e-08 2.1572987e-07 -0.0065527383 0 8028900 -0.0065527384 -0.0065527384 -1.656976e-07 -6.4634783e-07 -6.2988188e-08 2.1224321e-07 -0.0065527384 0 8029000 -0.0065527385 -0.0065527385 -1.6292233e-07 -6.3562508e-07 -6.1971482e-08 2.0882956e-07 -0.0065527385 0 8029100 -0.0065527386 -0.0065527386 -1.6021008e-07 -6.2514042e-07 -6.0977088e-08 2.0548726e-07 -0.0065527386 0 8029200 -0.0065527387 -0.0065527387 -1.5755914e-07 -6.148877e-07 -6.0004431e-08 2.022147e-07 -0.0065527387 0 8029300 -0.0065527388 -0.0065527388 -1.5496784e-07 -6.0486091e-07 -5.9052918e-08 1.9901031e-07 -0.0065527388 0 8029400 -0.0065527389 -0.0065527389 -1.5243455e-07 -5.950542e-07 -5.8121998e-08 1.9587253e-07 -0.0065527389 0 8029500 -0.006552739 -0.006552739 -1.4995774e-07 -5.8546191e-07 -5.7211147e-08 1.9279985e-07 -0.006552739 0 8029600 -0.0065527391 -0.0065527391 -1.4753585e-07 -5.7607854e-07 -5.6319828e-08 1.8979081e-07 -0.0065527391 0 8029700 -0.0065527392 -0.0065527392 -1.4516744e-07 -5.668987e-07 -5.5447543e-08 1.8684392e-07 -0.0065527392 0 8029800 -0.0065527393 -0.0065527393 -1.4285106e-07 -5.5791719e-07 -5.4593782e-08 1.8395778e-07 -0.0065527393 0 8029894 -0.0065527394 -0.0065527394 -1.4071989e-07 -5.496509e-07 -5.3807722e-08 1.8129896e-07 -0.0065527394 0 Loop time of 46.5009 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655268551171 -0.00655273936284 -0.00655273936373 Force two-norm initial, final = 2.18584e-05 9.40261e-07 Force max component initial, final = 2.03912e-05 2.31014e-07 Final line search alpha, max atom move = 1 2.31014e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.802 | 41.802 | 41.802 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0525 | 1.0525 | 1.0525 | 0.0 | 2.26 Output | 0.023864 | 0.023864 | 0.023864 | 0.0 | 0.05 Modify | 0.031583 | 0.031583 | 0.031583 | 0.0 | 0.07 Other | | 3.591 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8029894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8029894 -0.0065547382 -0.0065547382 -0.0027988407 0.0028561157 -0.0017654042 -0.0094872337 -0.0065547382 0 8029900 -0.0065547411 -0.0065547411 -0.0011844373 0.0025384825 -0.00069361342 -0.005398181 -0.0065547411 0 8030000 -0.0065547463 -0.0065547463 -1.6054593e-06 5.9748777e-07 -4.2723608e-06 -1.1415049e-06 -0.0065547463 0 8030100 -0.0065547496 -0.0065547496 -1.5577766e-06 -4.6036694e-06 -7.7526729e-07 7.0560698e-07 -0.0065547496 0 8030200 -0.0065547528 -0.0065547528 -1.5120941e-06 -4.5077938e-06 -7.433201e-07 7.1483162e-07 -0.0065547528 0 8030300 -0.0065547558 -0.0065547558 -1.4681253e-06 -4.4021876e-06 -7.2400911e-07 7.218209e-07 -0.0065547558 0 8030400 -0.0065547587 -0.0065547587 -1.4258e-06 -4.2993523e-06 -7.0536244e-07 7.2731475e-07 -0.0065547587 0 8030500 -0.0065547614 -0.0065547614 -1.3850448e-06 -4.1992447e-06 -6.8732076e-07 7.3143108e-07 -0.0065547614 0 8030600 -0.0065547641 -0.0065547641 -1.3457899e-06 -4.1017894e-06 -6.6986046e-07 7.3428015e-07 -0.0065547641 0 8030700 -0.0065547666 -0.0065547666 -1.3079692e-06 -4.0069133e-06 -6.5295913e-07 7.3596475e-07 -0.0065547666 0 8030800 -0.006554769 -0.006554769 -1.2715199e-06 -3.914545e-06 -6.3659542e-07 7.3658071e-07 -0.006554769 0 8030900 -0.0065547714 -0.0065547714 -1.2363823e-06 -3.8246153e-06 -6.207489e-07 7.3621731e-07 -0.0065547714 0 8031000 -0.0065547736 -0.0065547736 -1.2024997e-06 -3.7370568e-06 -6.0540006e-07 7.3495775e-07 -0.0065547736 0 8031100 -0.0065547757 -0.0065547757 -1.1698184e-06 -3.6518043e-06 -5.9053027e-07 7.3287947e-07 -0.0065547757 0 8031200 -0.0065547778 -0.0065547778 -1.1382871e-06 -3.568794e-06 -5.7612174e-07 7.300546e-07 -0.0065547778 0 8031300 -0.0065547797 -0.0065547797 -1.1078571e-06 -3.4879642e-06 -5.6215743e-07 7.2655024e-07 -0.0065547797 0 8031400 -0.0065547816 -0.0065547816 -1.0784823e-06 -3.4092547e-06 -5.4862106e-07 7.2242881e-07 -0.0065547816 0 8031500 -0.0065547834 -0.0065547834 -1.0501186e-06 -3.3326071e-06 -5.3549706e-07 7.1774838e-07 -0.0065547834 0 8031600 -0.0065547851 -0.0065547851 -1.0227241e-06 -3.2579647e-06 -5.2277052e-07 7.125629e-07 -0.0065547851 0 8031700 -0.0065547868 -0.0065547868 -9.9625895e-07 -3.1852722e-06 -5.1042715e-07 7.0692254e-07 -0.0065547868 0 8031800 -0.0065547884 -0.0065547884 -9.7068515e-07 -3.114476e-06 -4.984533e-07 7.0087382e-07 -0.0065547884 0 8031900 -0.00655479 -0.00655479 -9.4596656e-07 -3.0455238e-06 -4.8683587e-07 6.9445999e-07 -0.00655479 0 8032000 -0.0065547914 -0.0065547914 -9.2206872e-07 -2.978365e-06 -4.7556231e-07 6.8772111e-07 -0.0065547914 0 8032100 -0.0065547929 -0.0065547929 -8.9895877e-07 -2.9129502e-06 -4.6462057e-07 6.806944e-07 -0.0065547929 0 8032200 -0.0065547943 -0.0065547943 -8.7660544e-07 -2.8492315e-06 -4.5399914e-07 6.7341428e-07 -0.0065547943 0 8032300 -0.0065547956 -0.0065547956 -8.5497884e-07 -2.7871622e-06 -4.4368695e-07 6.6591267e-07 -0.0065547956 0 8032400 -0.0065547969 -0.0065547969 -8.340505e-07 -2.7266972e-06 -4.3367337e-07 6.5821909e-07 -0.0065547969 0 8032500 -0.0065547981 -0.0065547981 -8.1379324e-07 -2.6677923e-06 -4.2394821e-07 6.5036083e-07 -0.0065547981 0 8032600 -0.0065547993 -0.0065547993 -7.9418113e-07 -2.6104048e-06 -4.1450169e-07 6.4236311e-07 -0.0065547993 0 8032700 -0.0065548004 -0.0065548004 -7.7518938e-07 -2.5544929e-06 -4.0532442e-07 6.3424924e-07 -0.0065548004 0 8032800 -0.0065548016 -0.0065548016 -7.5679433e-07 -2.5000163e-06 -3.9640736e-07 6.2604069e-07 -0.0065548016 0 8032900 -0.0065548026 -0.0065548026 -7.389734e-07 -2.4469356e-06 -3.8774185e-07 6.1775726e-07 -0.0065548026 0 8033000 -0.0065548037 -0.0065548037 -7.2170499e-07 -2.3952126e-06 -3.7931955e-07 6.0941717e-07 -0.0065548037 0 8033100 -0.0065548047 -0.0065548047 -7.0496842e-07 -2.34481e-06 -3.7113243e-07 6.0103719e-07 -0.0065548047 0 8033200 -0.0065548056 -0.0065548056 -6.8874398e-07 -2.2956918e-06 -3.631728e-07 5.926327e-07 -0.0065548056 0 8033300 -0.0065548066 -0.0065548066 -6.7301276e-07 -2.2478228e-06 -3.5543324e-07 5.8421781e-07 -0.0065548066 0 8033400 -0.0065548075 -0.0065548075 -6.577567e-07 -2.2011689e-06 -3.479066e-07 5.7580545e-07 -0.0065548075 0 8033500 -0.0065548084 -0.0065548084 -6.4295849e-07 -2.1556969e-06 -3.4058603e-07 5.6740747e-07 -0.0065548084 0 8033600 -0.0065548092 -0.0065548092 -6.2860159e-07 -2.1113745e-06 -3.3346491e-07 5.5903462e-07 -0.0065548092 0 8033700 -0.0065548101 -0.0065548101 -6.1467014e-07 -2.0681703e-06 -3.2653689e-07 5.5069676e-07 -0.0065548101 0 8033800 -0.0065548109 -0.0065548109 -6.0114895e-07 -2.0260539e-06 -3.1979582e-07 5.4240283e-07 -0.0065548109 0 8033900 -0.0065548116 -0.0065548116 -5.8802345e-07 -1.9849955e-06 -3.1323578e-07 5.3416093e-07 -0.0065548116 0 8034000 -0.0065548124 -0.0065548124 -5.7527972e-07 -1.9449665e-06 -3.0685112e-07 5.2597841e-07 -0.0065548124 0 8034100 -0.0065548131 -0.0065548131 -5.6290438e-07 -1.9059387e-06 -3.0063633e-07 5.178619e-07 -0.0065548131 0 8034200 -0.0065548139 -0.0065548139 -5.5088459e-07 -1.867885e-06 -2.9458612e-07 5.0981734e-07 -0.0065548139 0 8034300 -0.0065548146 -0.0065548146 -5.3920806e-07 -1.8307789e-06 -2.8869538e-07 5.0185009e-07 -0.0065548146 0 8034400 -0.0065548152 -0.0065548152 -5.2786298e-07 -1.7945946e-06 -2.8295921e-07 4.9396489e-07 -0.0065548152 0 8034500 -0.0065548159 -0.0065548159 -5.1683803e-07 -1.7593072e-06 -2.7737286e-07 4.86166e-07 -0.0065548159 0 8034600 -0.0065548165 -0.0065548165 -5.0612232e-07 -1.7248924e-06 -2.7193174e-07 4.7845716e-07 -0.0065548165 0 8034700 -0.0065548171 -0.0065548171 -4.9570544e-07 -1.6913265e-06 -2.6663146e-07 4.7084162e-07 -0.0065548171 0 8034800 -0.0065548178 -0.0065548178 -4.8557732e-07 -1.6585865e-06 -2.6146773e-07 4.6332228e-07 -0.0065548178 0 8034900 -0.0065548183 -0.0065548183 -4.7572834e-07 -1.6266502e-06 -2.5643643e-07 4.559016e-07 -0.0065548183 0 8035000 -0.0065548189 -0.0065548189 -4.6614924e-07 -1.5954958e-06 -2.515336e-07 4.4858167e-07 -0.0065548189 0 8035100 -0.0065548195 -0.0065548195 -4.5683111e-07 -1.5651022e-06 -2.4675538e-07 4.4136429e-07 -0.0065548195 0 8035200 -0.00655482 -0.00655482 -4.477654e-07 -1.535449e-06 -2.4209808e-07 4.3425092e-07 -0.00655482 0 8035300 -0.0065548206 -0.0065548206 -4.3894387e-07 -1.5065162e-06 -2.3755811e-07 4.2724272e-07 -0.0065548206 0 8035400 -0.0065548211 -0.0065548211 -4.303586e-07 -1.4782844e-06 -2.33132e-07 4.2034064e-07 -0.0065548211 0 8035500 -0.0065548216 -0.0065548216 -4.2200198e-07 -1.4507349e-06 -2.2881641e-07 4.1354534e-07 -0.0065548216 0 8035600 -0.0065548221 -0.0065548221 -4.1386666e-07 -1.4238492e-06 -2.2460809e-07 4.068573e-07 -0.0065548221 0 8035700 -0.0065548226 -0.0065548226 -4.0594559e-07 -1.3976096e-06 -2.2050393e-07 4.0027675e-07 -0.0065548226 0 8035800 -0.006554823 -0.006554823 -3.9823197e-07 -1.3719988e-06 -2.1650089e-07 3.9380379e-07 -0.006554823 0 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-0.0065548352 -2.1401713e-07 -7.4488209e-07 -1.1896459e-07 2.2179529e-07 -0.0065548352 0 8039600 -0.0065548354 -0.0065548354 -2.1091032e-07 -7.3409536e-07 -1.1728659e-07 2.1865098e-07 -0.0065548354 0 8039700 -0.0065548357 -0.0065548357 -2.0786979e-07 -7.2353417e-07 -1.1564329e-07 2.1556809e-07 -0.0065548357 0 8039800 -0.0065548359 -0.0065548359 -2.0489376e-07 -7.1319286e-07 -1.1403379e-07 2.1254535e-07 -0.0065548359 0 8039894 -0.0065548361 -0.0065548361 -2.0215362e-07 -7.0366764e-07 -1.1255093e-07 2.0975771e-07 -0.0065548361 0 Loop time of 46.5734 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655473815621 -0.00655483610127 -0.00655483610347 Force two-norm initial, final = 2.72685e-05 1.48199e-06 Force max component initial, final = 2.50778e-05 3.79867e-07 Final line search alpha, max atom move = 1 3.79867e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.589 | 41.589 | 41.589 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3662 | 1.3662 | 1.3662 | 0.0 | 2.93 Output | 0.024056 | 0.024056 | 0.024056 | 0.0 | 0.05 Modify | 0.031784 | 0.031784 | 0.031784 | 0.0 | 0.07 Other | | 3.563 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8039894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039894 -0.0065572793 -0.0065572793 -0.0033998941 0.0028960807 -0.0021794734 -0.01091629 -0.0065572793 0 8039900 -0.0065572832 -0.0065572832 -0.0014380763 0.002710475 -0.00084497855 -0.0061797253 -0.0065572832 0 8040000 -0.0065572903 -0.0065572903 -1.8655952e-06 1.3483245e-06 -5.0968104e-06 -1.8482999e-06 -0.0065572903 0 8040100 -0.0065572951 -0.0065572951 -1.809942e-06 -4.4861575e-06 -1.254479e-06 3.1081047e-07 -0.0065572951 0 8040200 -0.0065572997 -0.0065572997 -1.7570256e-06 -4.3983488e-06 -1.2107914e-06 3.3806344e-07 -0.0065572997 0 8040300 -0.0065573041 -0.0065573041 -1.7061361e-06 -4.2991441e-06 -1.1812462e-06 3.6198211e-07 -0.0065573041 0 8040400 -0.0065573083 -0.0065573083 -1.6571862e-06 -4.2024776e-06 -1.1526409e-06 3.8355998e-07 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-0.0065574302 -0.0065574302 -2.6918657e-07 -7.9391013e-07 -2.1398841e-07 2.0033884e-07 -0.0065574302 0 8049600 -0.0065574307 -0.0065574307 -2.6558467e-07 -7.8315142e-07 -2.1115471e-07 1.9755214e-07 -0.0065574307 0 8049700 -0.0065574311 -0.0065574311 -2.6205745e-07 -7.7261153e-07 -2.083782e-07 1.9481738e-07 -0.0065574311 0 8049800 -0.0065574315 -0.0065574315 -2.5860296e-07 -7.6228509e-07 -2.0565744e-07 1.9213365e-07 -0.0065574315 0 8049894 -0.0065574319 -0.0065574319 -2.5542036e-07 -7.5276824e-07 -2.0314954e-07 1.8965668e-07 -0.0065574319 0 Loop time of 46.5049 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065572793416 -0.00655743194052 -0.0065574319448 Force two-norm initial, final = 3.12305e-05 2.06836e-06 Force max component initial, final = 2.8849e-05 5.20745e-07 Final line search alpha, max atom move = 1 5.20745e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.767 | 41.767 | 41.767 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0383 | 1.0383 | 1.0383 | 0.0 | 2.23 Output | 0.0035388 | 0.0035388 | 0.0035388 | 0.0 | 0.01 Modify | 0.15857 | 0.15857 | 0.15857 | 0.0 | 0.34 Other | | 3.538 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8049894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049894 -0.0065601589 -0.0065601589 -0.0037623987 0.0030244001 -0.0026793906 -0.011632206 -0.0065601589 0 8049900 -0.0065601633 -0.0065601633 -0.0015904523 0.0028970701 -0.0011070705 -0.0065613564 -0.0065601633 0 8050000 -0.006560172 -0.006560172 -1.9519888e-06 2.9312887e-06 -6.2934495e-06 -2.4938056e-06 -0.006560172 0 8050100 -0.0065601779 -0.0065601779 -1.8938524e-06 -3.6835645e-06 -1.850845e-06 -1.4714784e-07 -0.0065601779 0 8050200 -0.0065601836 -0.0065601836 -1.8388028e-06 -3.6178398e-06 -1.7933511e-06 -1.0521739e-07 -0.0065601836 0 8050300 -0.0065601891 -0.0065601891 -1.7858961e-06 -3.5382497e-06 -1.7520474e-06 -6.7391324e-08 -0.0065601891 0 8050400 -0.0065601943 -0.0065601943 -1.7350373e-06 -3.4606818e-06 -1.7119656e-06 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-0.0065603596 0 8059500 -0.0065603603 -0.0065603603 -3.0434434e-07 -7.0012037e-07 -3.4362031e-07 1.3070767e-07 -0.0065603603 0 8059600 -0.006560361 -0.006560361 -3.0058441e-07 -6.9116052e-07 -3.3929096e-07 1.2869823e-07 -0.006560361 0 8059700 -0.0065603617 -0.0065603617 -2.9690021e-07 -6.8237852e-07 -3.3504713e-07 1.2672501e-07 -0.0065603617 0 8059800 -0.0065603624 -0.0065603624 -2.9328974e-07 -6.7377007e-07 -3.3088675e-07 1.2478759e-07 -0.0065603624 0 8059894 -0.006560363 -0.006560363 -2.8996146e-07 -6.658327e-07 -3.2705031e-07 1.2299864e-07 -0.006560363 0 Loop time of 46.5932 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656015889429 -0.00656036302006 -0.00656036302684 Force two-norm initial, final = 3.34935e-05 2.60274e-06 Force max component initial, final = 3.0733e-05 6.39204e-07 Final line search alpha, max atom move = 1 6.39204e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.278 | 42.278 | 42.278 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96708 | 0.96708 | 0.96708 | 0.0 | 2.08 Output | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.05 Modify | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.23 Other | | 3.219 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8059894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8059894 -0.0065628342 -0.0065628342 -0.0033345463 0.0039027972 -0.0027223905 -0.011184045 -0.0065628342 0 8059900 -0.0065628386 -0.0065628386 -0.0014094255 0.0034023121 -0.0012573879 -0.0063732006 -0.0065628386 0 8060000 -0.0065628476 -0.0065628476 -1.7819754e-06 5.3994337e-06 -7.8109636e-06 -2.9343963e-06 -0.0065628476 0 8060100 -0.0065628537 -0.0065628537 -1.7297777e-06 -2.2543846e-06 -2.4334666e-06 -5.0148197e-07 -0.0065628537 0 8060200 -0.0065628596 -0.0065628596 -1.6804634e-06 -2.2231593e-06 -2.3628058e-06 -4.5542526e-07 -0.0065628596 0 8060300 -0.0065628653 -0.0065628653 -1.6330842e-06 -2.1745647e-06 -2.3110919e-06 -4.1359589e-07 -0.0065628653 0 8060400 -0.0065628708 -0.0065628708 -1.5875521e-06 -2.1272344e-06 -2.2608184e-06 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-1.2561998e-07 -0.0065629125 0 8061400 -0.0065629164 -0.0065629164 -1.2169392e-06 -1.7180088e-06 -1.8259033e-06 -1.0690565e-07 -0.0065629164 0 8061500 -0.0065629202 -0.0065629202 -1.1869226e-06 -1.6827589e-06 -1.7884217e-06 -8.9587308e-08 -0.0065629202 0 8061600 -0.0065629238 -0.0065629238 -1.1579683e-06 -1.6484211e-06 -1.7519075e-06 -7.3576369e-08 -0.0065629238 0 8061700 -0.0065629274 -0.0065629274 -1.1300304e-06 -1.6149689e-06 -1.7163327e-06 -5.8789535e-08 -0.0065629274 0 8061800 -0.0065629308 -0.0065629308 -1.1030651e-06 -1.5823766e-06 -1.6816702e-06 -4.5148563e-08 -0.0065629308 0 8061900 -0.0065629342 -0.0065629342 -1.077031e-06 -1.5506193e-06 -1.6478937e-06 -3.2579922e-08 -0.0065629342 0 8062000 -0.0065629375 -0.0065629375 -1.0518885e-06 -1.519673e-06 -1.6149779e-06 -2.1014516e-08 -0.0065629375 0 8062100 -0.0065629406 -0.0065629406 -1.0276e-06 -1.4895143e-06 -1.5828982e-06 -1.038744e-08 -0.0065629406 0 8062200 -0.0065629437 -0.0065629437 -1.0041298e-06 -1.4601208e-06 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-1.3032086e-06 5.602168e-08 -0.006562968 0 8063200 -0.0065629704 -0.0065629704 -8.0768919e-07 -1.2037948e-06 -1.2789097e-06 5.9636904e-08 -0.0065629704 0 8063300 -0.0065629727 -0.0065629727 -7.9129371e-07 -1.1815193e-06 -1.2552057e-06 6.2843846e-08 -0.0065629727 0 8063400 -0.006562975 -0.006562975 -7.7539905e-07 -1.1597879e-06 -1.2320803e-06 6.5671045e-08 -0.006562975 0 8063500 -0.0065629772 -0.0065629772 -7.59986e-07 -1.1385857e-06 -1.2095176e-06 6.8145292e-08 -0.0065629772 0 8063600 -0.0065629794 -0.0065629794 -7.4503624e-07 -1.1178982e-06 -1.1875023e-06 7.0291728e-08 -0.0065629794 0 8063700 -0.0065629815 -0.0065629815 -7.3053225e-07 -1.0977112e-06 -1.1660194e-06 7.2133909e-08 -0.0065629815 0 8063800 -0.0065629836 -0.0065629836 -7.1645728e-07 -1.0780112e-06 -1.1450545e-06 7.3693926e-08 -0.0065629836 0 8063900 -0.0065629857 -0.0065629857 -7.0279535e-07 -1.0587849e-06 -1.1245936e-06 7.4992444e-08 -0.0065629857 0 8064000 -0.0065629877 -0.0065629877 -6.8953117e-07 -1.0400195e-06 -1.1046229e-06 7.6048885e-08 -0.0065629877 0 8064100 -0.0065629896 -0.0065629896 -6.7665011e-07 -1.0217024e-06 -1.0851293e-06 7.688143e-08 -0.0065629896 0 8064200 -0.0065629915 -0.0065629915 -6.6413817e-07 -1.0038216e-06 -1.0660999e-06 7.7507055e-08 -0.0065629915 0 8064300 -0.0065629934 -0.0065629934 -6.5198199e-07 -9.8636538e-07 -1.0475223e-06 7.7941726e-08 -0.0065629934 0 8064400 -0.0065629952 -0.0065629952 -6.4016873e-07 -9.6932224e-07 -1.0293843e-06 7.8200363e-08 -0.0065629952 0 8064500 -0.0065629971 -0.0065629971 -6.2868614e-07 -9.5268114e-07 -1.0116742e-06 7.8296906e-08 -0.0065629971 0 8064600 -0.0065629988 -0.0065629988 -6.1752248e-07 -9.3643133e-07 -9.9438053e-07 7.8244428e-08 -0.0065629988 0 8064700 -0.0065630006 -0.0065630006 -6.0666649e-07 -9.2056237e-07 -9.7749224e-07 7.805515e-08 -0.0065630006 0 8064800 -0.0065630023 -0.0065630023 -5.9610739e-07 -9.0506414e-07 -9.6099853e-07 7.7740489e-08 -0.0065630023 0 8064900 -0.006563004 -0.006563004 -5.8583487e-07 -8.8992678e-07 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-8.1560332e-07 6.9731917e-08 -0.0065630179 0 8065900 -0.0065630193 -0.0065630193 -4.9687968e-07 -7.564259e-07 -8.0282106e-07 6.8607929e-08 -0.0065630193 0 8066000 -0.0065630207 -0.0065630207 -4.8918672e-07 -7.4468315e-07 -7.9032568e-07 6.7448671e-08 -0.0065630207 0 8066100 -0.0065630221 -0.0065630221 -4.8168462e-07 -7.3320283e-07 -7.7810979e-07 6.6258757e-08 -0.0065630221 0 8066200 -0.0065630235 -0.0065630235 -4.743673e-07 -7.2197818e-07 -7.6616615e-07 6.5042439e-08 -0.0065630235 0 8066300 -0.0065630248 -0.0065630248 -4.6722889e-07 -7.1100261e-07 -7.5448775e-07 6.3803687e-08 -0.0065630248 0 8066400 -0.0065630262 -0.0065630262 -4.6026379e-07 -7.0026972e-07 -7.4306779e-07 6.2546151e-08 -0.0065630262 0 8066500 -0.0065630275 -0.0065630275 -4.5346655e-07 -6.8977326e-07 -7.3189963e-07 6.1273243e-08 -0.0065630275 0 8066600 -0.0065630288 -0.0065630288 -4.4683197e-07 -6.795072e-07 -7.2097682e-07 5.9988119e-08 -0.0065630288 0 8066700 -0.00656303 -0.00656303 -4.4035503e-07 -6.6946564e-07 -7.102931e-07 5.8693653e-08 -0.00656303 0 8066800 -0.0065630313 -0.0065630313 -4.340309e-07 -6.5964287e-07 -6.9984239e-07 5.7392565e-08 -0.0065630313 0 8066900 -0.0065630325 -0.0065630325 -4.2785489e-07 -6.5003328e-07 -6.8961872e-07 5.6087319e-08 -0.0065630325 0 8067000 -0.0065630338 -0.0065630338 -4.2182255e-07 -6.406315e-07 -6.7961635e-07 5.47802e-08 -0.0065630338 0 8067100 -0.006563035 -0.006563035 -4.1592954e-07 -6.3143225e-07 -6.6982969e-07 5.3473312e-08 -0.006563035 0 8067200 -0.0065630362 -0.0065630362 -4.101717e-07 -6.224304e-07 -6.6025327e-07 5.2168573e-08 -0.0065630362 0 8067300 -0.0065630373 -0.0065630373 -4.04545e-07 -6.1362099e-07 -6.5088178e-07 5.0867779e-08 -0.0065630373 0 8067400 -0.0065630385 -0.0065630385 -3.9904557e-07 -6.0499916e-07 -6.4171008e-07 4.9572536e-08 -0.0065630385 0 8067500 -0.0065630397 -0.0065630397 -3.9366967e-07 -5.965602e-07 -6.3273313e-07 4.828433e-08 -0.0065630397 0 8067600 -0.0065630408 -0.0065630408 -3.884137e-07 -5.8829953e-07 -6.2394607e-07 4.7004513e-08 -0.0065630408 0 8067700 -0.0065630419 -0.0065630419 -3.8327417e-07 -5.8021268e-07 -6.1534414e-07 4.5734319e-08 -0.0065630419 0 8067800 -0.006563043 -0.006563043 -3.7824772e-07 -5.7229533e-07 -6.0692271e-07 4.4474867e-08 -0.006563043 0 8067900 -0.0065630441 -0.0065630441 -3.7333113e-07 -5.6454324e-07 -5.9867731e-07 4.3227151e-08 -0.0065630441 0 8068000 -0.0065630452 -0.0065630452 -3.6852125e-07 -5.5695232e-07 -5.9060354e-07 4.1992108e-08 -0.0065630452 0 8068100 -0.0065630463 -0.0065630463 -3.6381506e-07 -5.4951857e-07 -5.8269716e-07 4.0770547e-08 -0.0065630463 0 8068200 -0.0065630473 -0.0065630473 -3.5920964e-07 -5.422381e-07 -5.7495402e-07 3.9563205e-08 -0.0065630473 0 8068300 -0.0065630484 -0.0065630484 -3.5470217e-07 -5.3510713e-07 -5.673701e-07 3.8370725e-08 -0.0065630484 0 8068400 -0.0065630494 -0.0065630494 -3.5028992e-07 -5.2812198e-07 -5.5994148e-07 3.719371e-08 -0.0065630494 0 8068500 -0.0065630505 -0.0065630505 -3.4597025e-07 -5.2127906e-07 -5.5266433e-07 3.6032648e-08 -0.0065630505 0 8068600 -0.0065630515 -0.0065630515 -3.4174062e-07 -5.145749e-07 -5.4553495e-07 3.4887991e-08 -0.0065630515 0 8068700 -0.0065630525 -0.0065630525 -3.3759856e-07 -5.0800609e-07 -5.3854973e-07 3.3760134e-08 -0.0065630525 0 8068800 -0.0065630535 -0.0065630535 -3.335417e-07 -5.0156936e-07 -5.3170513e-07 3.2649395e-08 -0.0065630535 0 8068900 -0.0065630545 -0.0065630545 -3.2956771e-07 -4.9526145e-07 -5.2499775e-07 3.1556069e-08 -0.0065630545 0 8069000 -0.0065630554 -0.0065630554 -3.2567438e-07 -4.8907925e-07 -5.1842424e-07 3.0480362e-08 -0.0065630554 0 8069100 -0.0065630564 -0.0065630564 -3.2185954e-07 -4.8301974e-07 -5.1198137e-07 2.9422496e-08 -0.0065630564 0 8069200 -0.0065630574 -0.0065630574 -3.1812111e-07 -4.7707993e-07 -5.0566598e-07 2.838258e-08 -0.0065630574 0 8069300 -0.0065630583 -0.0065630583 -3.1445706e-07 -4.7125694e-07 -4.99475e-07 2.736075e-08 -0.0065630583 0 8069400 -0.0065630592 -0.0065630592 -3.1086545e-07 -4.6554798e-07 -4.9340543e-07 2.6357062e-08 -0.0065630592 0 8069500 -0.0065630602 -0.0065630602 -3.0734436e-07 -4.5995029e-07 -4.8745435e-07 2.5371568e-08 -0.0065630602 0 8069600 -0.0065630611 -0.0065630611 -3.0389196e-07 -4.5446121e-07 -4.8161893e-07 2.4404272e-08 -0.0065630611 0 8069700 -0.006563062 -0.006563062 -3.0050647e-07 -4.4907817e-07 -4.7589641e-07 2.3455167e-08 -0.006563062 0 8069800 -0.0065630629 -0.0065630629 -2.9718619e-07 -4.4379863e-07 -4.7028412e-07 2.2524186e-08 -0.0065630629 0 8069894 -0.0065630637 -0.0065630637 -2.9412305e-07 -4.3892803e-07 -4.651067e-07 2.166557e-08 -0.0065630637 0 Loop time of 46.5987 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656283419529 -0.00656306371895 -0.00656306372784 Force two-norm initial, final = 3.3102e-05 2.98064e-06 Force max component initial, final = 2.95406e-05 7.11226e-07 Final line search alpha, max atom move = 1 7.11226e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.974 | 41.974 | 41.974 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1879 | 1.1879 | 1.1879 | 0.0 | 2.55 Output | 0.0035708 | 0.0035708 | 0.0035708 | 0.0 | 0.01 Modify | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.07 Other | | 3.401 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8069894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8069894 -0.0065653392 -0.0065653392 -0.0030346718 0.0035020689 -0.0028375105 -0.0097685737 -0.0065653392 0 8069900 -0.0065653427 -0.0065653427 -0.0012813569 0.0030835532 -0.0013823041 -0.0055453199 -0.0065653427 0 8070000 -0.0065653504 -0.0065653504 -1.4330706e-06 6.6212564e-06 -8.1331531e-06 -2.7873152e-06 -0.0065653504 0 8070100 -0.0065653558 -0.0065653558 -1.3916105e-06 -7.07638e-07 -2.856009e-06 -6.1118453e-07 -0.0065653558 0 8070200 -0.006565361 -0.006565361 -1.3533436e-06 -7.0865676e-07 -2.7791184e-06 -5.7225548e-07 -0.006565361 0 8070300 -0.006565366 -0.006565366 -1.3165831e-06 -6.9220122e-07 -2.7205654e-06 -5.3698277e-07 -0.006565366 0 8070400 -0.0065653709 -0.0065653709 -1.2812577e-06 -6.7623511e-07 -2.6635732e-06 -5.0396482e-07 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initial, final = 2.57953e-05 7.26566e-07 Final line search alpha, max atom move = 1 7.26566e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.078 | 42.078 | 42.078 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75487 | 0.75487 | 0.75487 | 0.0 | 1.63 Output | 0.044232 | 0.044232 | 0.044232 | 0.0 | 0.10 Modify | 0.011576 | 0.011576 | 0.011576 | 0.0 | 0.02 Other | | 3.562 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8079894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8079894 -0.0065671683 -0.0065671683 -0.0021007714 0.003325029 -0.0027766212 -0.0068507221 -0.0065671683 0 8079900 -0.0065671703 -0.0065671703 -0.0008864275 0.0027694282 -0.0015303481 -0.0038983626 -0.0065671703 0 8080000 -0.0065671753 -0.0065671753 -9.206918e-07 7.2888498e-06 -8.0281093e-06 -2.0228159e-06 -0.0065671753 0 8080100 -0.0065671788 -0.0065671788 -8.9553504e-07 4.4792267e-07 -2.7322794e-06 -4.0224836e-07 -0.0065671788 0 8080200 -0.0065671822 -0.0065671822 -8.7341083e-07 4.2290716e-07 -2.6607883e-06 -3.8235137e-07 -0.0065671822 0 8080300 -0.0065671855 -0.0065671855 -8.5213103e-07 4.1520055e-07 -2.6067737e-06 -3.6481996e-07 -0.0065671855 0 8080400 -0.0065671888 -0.0065671888 -8.3165319e-07 4.0764387e-07 -2.5541777e-06 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-0.0065673333 -0.0065673333 -2.2505519e-07 8.7862959e-08 -6.4271977e-07 -1.2030875e-07 -0.0065673333 0 8089600 -0.0065673343 -0.0065673343 -2.2316272e-07 8.6723711e-08 -6.3610721e-07 -1.2010466e-07 -0.0065673343 0 8089700 -0.0065673352 -0.0065673352 -2.2130217e-07 8.560729e-08 -6.2961641e-07 -1.1989738e-07 -0.0065673352 0 8089800 -0.0065673362 -0.0065673362 -2.1947276e-07 8.4513144e-08 -6.232445e-07 -1.1968693e-07 -0.0065673362 0 8089894 -0.006567337 -0.006567337 -2.1778085e-07 8.3504508e-08 -6.1736085e-07 -1.1948621e-07 -0.006567337 0 Loop time of 46.4496 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656716829704 -0.00656733701417 -0.00656733702338 Force two-norm initial, final = 2.22414e-05 3.03552e-06 Force max component initial, final = 1.80862e-05 6.60915e-07 Final line search alpha, max atom move = 1 6.60915e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.72 | 41.72 | 41.72 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0936 | 1.0936 | 1.0936 | 0.0 | 2.35 Output | 0.003705 | 0.003705 | 0.003705 | 0.0 | 0.01 Modify | 0.087297 | 0.087297 | 0.087297 | 0.0 | 0.19 Other | | 3.545 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8089894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8089894 -0.0065679138 -0.0065679138 -0.00071270592 0.0028530433 -0.0025174125 -0.0024737486 -0.0065679138 0 8089900 -0.0065679145 -0.0065679145 -0.00030102136 0.0021483124 -0.0016292233 -0.0014221532 -0.0065679145 0 8090000 -0.0065679165 -0.0065679165 -3.9396711e-07 6.1821573e-06 -6.5324674e-06 -8.3159128e-07 -0.0065679165 0 8090100 -0.0065679179 -0.0065679179 -3.8499869e-07 6.0161041e-07 -1.6365869e-06 -1.2001954e-07 -0.0065679179 0 8090200 -0.0065679193 -0.0065679193 -3.7852711e-07 5.7592049e-07 -1.5934731e-06 -1.1802869e-07 -0.0065679193 0 8090300 -0.0065679207 -0.0065679207 -3.7226128e-07 5.6514276e-07 -1.5649646e-06 -1.1696194e-07 -0.0065679207 0 8090400 -0.0065679221 -0.0065679221 -3.6618784e-07 5.5466047e-07 -1.5372077e-06 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atom move = 1 5.04362e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.143 | 42.143 | 42.143 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1319 | 1.1319 | 1.1319 | 0.0 | 2.44 Output | 0.0034475 | 0.0034475 | 0.0034475 | 0.0 | 0.01 Modify | 0.011037 | 0.011037 | 0.011037 | 0.0 | 0.02 Other | | 3.092 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8099894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8099894 -0.0065672623 -0.0065672623 0.0010289328 0.0020780107 -0.0020601232 0.0030689109 -0.0065672623 0 8099900 -0.0065672628 -0.0065672628 0.00043190013 0.0012362411 -0.0016567204 0.0017161796 -0.0065672628 0 8100000 -0.0065672639 -0.0065672639 -7.764715e-09 3.1981295e-06 -3.3224353e-06 1.0101161e-07 -0.0065672639 0 8100100 -0.0065672646 -0.0065672646 -8.0953157e-09 -3.6777114e-07 7.0981534e-07 -3.6633016e-07 -0.0065672646 0 8100200 -0.0065672653 -0.0065672653 -9.6240052e-09 -3.6432975e-07 6.9158995e-07 -3.5613221e-07 -0.0065672653 0 8100300 -0.006567266 -0.006567266 -1.1148961e-08 -3.5095868e-07 6.6401704e-07 -3.4650524e-07 -0.006567266 0 8100400 -0.0065672667 -0.0065672667 -1.2662692e-08 -3.3799145e-07 6.3727289e-07 -3.3726952e-07 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atom move = 1 3.68208e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.713 | 41.713 | 41.713 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3668 | 1.3668 | 1.3668 | 0.0 | 2.94 Output | 0.020033 | 0.020033 | 0.020033 | 0.0 | 0.04 Modify | 0.048501 | 0.048501 | 0.048501 | 0.0 | 0.10 Other | | 3.304 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8109894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8109894 -0.0065651346 -0.0065651346 0.0028936899 0.0010664417 -0.0014599915 0.0090746195 -0.0065651346 0 8109900 -0.0065651371 -0.0065651371 0.0012154963 0.00013348498 -0.0016032188 0.0051162227 -0.0065651371 0 8110000 -0.0065651413 -0.0065651413 1.8226475e-07 -6.326247e-07 1.3056663e-06 -1.2624731e-07 -0.0065651413 0 8110100 -0.0065651441 -0.0065651441 1.8342512e-07 -1.7137384e-06 4.0944682e-06 -1.8304544e-06 -0.0065651441 0 8110200 -0.0065651467 -0.0065651467 1.8583098e-07 -1.6654564e-06 3.9814097e-06 -1.7584603e-06 -0.0065651467 0 8110300 -0.0065651492 -0.0065651492 1.8766224e-07 -1.614096e-06 3.8664661e-06 -1.6893833e-06 -0.0065651492 0 8110400 -0.0065651516 -0.0065651516 1.8897113e-07 -1.5645477e-06 3.7551167e-06 -1.6236556e-06 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-0.0065652103 -0.0065652103 1.7664343e-08 -1.4109716e-07 3.3716328e-07 -1.430731e-07 -0.0065652103 0 8119700 -0.0065652105 -0.0065652105 1.6829397e-08 -1.3793313e-07 3.2907934e-07 -1.4065802e-07 -0.0065652105 0 8119800 -0.0065652107 -0.0065652107 1.6013331e-08 -1.3484576e-07 3.2118953e-07 -1.3830378e-07 -0.0065652107 0 8119894 -0.0065652109 -0.0065652109 1.5263067e-08 -1.3201161e-07 3.1394539e-07 -1.3614457e-07 -0.0065652109 0 Loop time of 46.2374 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656513464385 -0.00656521089484 -0.00656521089691 Force two-norm initial, final = 2.50419e-05 1.43619e-06 Force max component initial, final = 2.39535e-05 2.6948e-07 Final line search alpha, max atom move = 1 2.6948e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.537 | 41.537 | 41.537 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1474 | 1.1474 | 1.1474 | 0.0 | 2.48 Output | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.09 Modify | 0.051834 | 0.051834 | 0.051834 | 0.0 | 0.11 Other | | 3.461 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8119894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8119894 -0.0065617501 -0.0065617501 0.0045798944 -3.7579934e-05 -0.00081881205 0.014596075 -0.0065617501 0 8119900 -0.0065617562 -0.0065617562 0.0019238632 -0.00098839362 -0.0014792209 0.0082392042 -0.0065617562 0 8120000 -0.0065617672 -0.0065617672 2.7908302e-07 -3.5599755e-06 6.3438489e-06 -1.9466244e-06 -0.0065617672 0 8120100 -0.0065617747 -0.0065617747 2.8878772e-07 -2.1813158e-06 7.7299248e-06 -4.6822458e-06 -0.0065617747 0 8120200 -0.0065617817 -0.0065617817 3.0328096e-07 -2.1077002e-06 7.5058334e-06 -4.4882904e-06 -0.0065617817 0 8120300 -0.0065617884 -0.0065617884 3.1591169e-07 -2.0376008e-06 7.2884022e-06 -4.3030663e-06 -0.0065617884 0 8120400 -0.0065617947 -0.0065617947 3.268331e-07 -1.9703814e-06 7.0782184e-06 -4.1273377e-06 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9.7318628e-08 -2.0753007e-07 8.3883995e-07 -3.39354e-07 -0.0065619337 0 8129700 -0.006561934 -0.006561934 9.5663204e-08 -2.0388778e-07 8.2425715e-07 -3.3337976e-07 -0.006561934 0 8129800 -0.0065619343 -0.0065619343 9.4042569e-08 -2.0033159e-07 8.1001185e-07 -3.2755256e-07 -0.0065619343 0 8129894 -0.0065619346 -0.0065619346 9.2550185e-08 -1.9706508e-07 7.9692062e-07 -3.2220499e-07 -0.0065619346 0 Loop time of 46.3476 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656175006043 -0.00656193460798 -0.00656193461092 Force two-norm initial, final = 3.96525e-05 1.71586e-06 Force max component initial, final = 3.85348e-05 3.61786e-07 Final line search alpha, max atom move = 1 3.61786e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.26 | 41.26 | 41.26 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2454 | 1.2454 | 1.2454 | 0.0 | 2.69 Output | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.01 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.28 Other | | 3.708 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8129894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8129894 -0.0065575439 -0.0065575439 0.0058331279 -0.0010576435 -0.0002435697 0.018800597 -0.0065575439 0 8129900 -0.0065575541 -0.0065575541 0.0024511668 -0.0019489984 -0.0013110521 0.010613551 -0.0065575541 0 8130000 -0.006557573 -0.006557573 4.4994721e-07 -4.3527616e-06 1.0566019e-05 -4.8634161e-06 -0.006557573 0 8130100 -0.006557586 -0.006557586 4.6573933e-07 -1.0116357e-06 1.0658652e-05 -8.249798e-06 -0.006557586 0 8130200 -0.0065575982 -0.0065575982 4.9030991e-07 -9.6261509e-07 1.0337235e-05 -7.9036904e-06 -0.0065575982 0 8130300 -0.0065576098 -0.0065576098 5.1164657e-07 -9.2103479e-07 1.0030255e-05 -7.5742802e-06 -0.0065576098 0 8130400 -0.0065576208 -0.0065576208 5.3002342e-07 -8.8172873e-07 9.7340729e-06 -7.2622739e-06 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-0.0065578734 1.6843624e-07 -7.3280265e-08 1.2358597e-06 -6.5727078e-07 -0.0065578734 0 8139700 -0.0065578741 -0.0065578741 1.6594783e-07 -7.2056146e-08 1.216629e-06 -6.4672934e-07 -0.0065578741 0 8139800 -0.0065578747 -0.0065578747 1.6351302e-07 -7.086172e-08 1.1978391e-06 -6.3643828e-07 -0.0065578747 0 8139894 -0.0065578753 -0.0065578753 1.6127201e-07 -6.9765218e-08 1.1805674e-06 -6.2698612e-07 -0.0065578753 0 Loop time of 46.3178 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655754391311 -0.00655787528176 -0.00655787528803 Force two-norm initial, final = 5.1159e-05 2.50409e-06 Force max component initial, final = 4.96494e-05 6.3594e-07 Final line search alpha, max atom move = 1 6.3594e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.948 | 41.948 | 41.948 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0958 | 1.0958 | 1.0958 | 0.0 | 2.37 Output | 0.025091 | 0.025091 | 0.025091 | 0.0 | 0.05 Modify | 0.047895 | 0.047895 | 0.047895 | 0.0 | 0.10 Other | | 3.201 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8139894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8139894 -0.0065530004 -0.0065530004 0.0065357172 -0.0018515981 0.0001964759 0.021262274 -0.0065530004 0 8139900 -0.0065530135 -0.0065530135 0.0027483929 -0.0026275098 -0.0011276906 0.012000379 -0.0065530135 0 8140000 -0.0065530383 -0.0065530383 7.7457918e-07 -3.0718901e-06 1.3192733e-05 -7.7971052e-06 -0.0065530383 0 8140100 -0.0065530554 -0.0065530554 7.8672515e-07 1.5002195e-06 1.229653e-05 -1.1436574e-05 -0.0065530554 0 8140200 -0.0065530716 -0.0065530716 8.111665e-07 1.4763829e-06 1.1916022e-05 -1.0958905e-05 -0.0065530716 0 8140300 -0.0065530869 -0.0065530869 8.3163531e-07 1.4447235e-06 1.1555319e-05 -1.0505137e-05 -0.0065530869 0 8140400 -0.0065531015 -0.0065531015 8.4849001e-07 1.4133636e-06 1.1207777e-05 -1.007567e-05 -0.0065531015 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-0.0065534591 0 8149700 -0.0065534602 -0.0065534602 2.2355086e-07 2.1819978e-07 1.4549547e-06 -1.0025019e-06 -0.0065534602 0 8149800 -0.0065534613 -0.0065534613 2.2035186e-07 2.1509292e-07 1.433955e-06 -9.8799237e-07 -0.0065534613 0 8149894 -0.0065534624 -0.0065534624 2.1740991e-07 2.1223606e-07 1.4146492e-06 -9.7465558e-07 -0.0065534624 0 Loop time of 46.2734 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065530003756 -0.00655346236794 -0.00655346237884 Force two-norm initial, final = 5.80512e-05 3.30088e-06 Force max component initial, final = 5.61713e-05 8.45835e-07 Final line search alpha, max atom move = 1 8.45835e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.392 | 41.392 | 41.392 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3335 | 1.3335 | 1.3335 | 0.0 | 2.88 Output | 0.02388 | 0.02388 | 0.02388 | 0.0 | 0.05 Modify | 0.064129 | 0.064129 | 0.064129 | 0.0 | 0.14 Other | | 3.46 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8149894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8149894 -0.0065485201 -0.0065485201 0.0067084704 -0.0023509443 0.00048270849 0.021993647 -0.0065485201 0 8149900 -0.0065485343 -0.0065485343 0.002823883 -0.0029878704 -0.00094999497 0.012409515 -0.0065485343 0 8150000 -0.0065485614 -0.0065485614 1.2023931e-06 -6.8685913e-07 1.4120447e-05 -9.8264084e-06 -0.0065485614 0 8150100 -0.0065485802 -0.0065485802 1.2011151e-06 4.4087676e-06 1.2607438e-05 -1.3412861e-05 -0.0065485802 0 8150200 -0.006548598 -0.006548598 1.2144775e-06 4.2934844e-06 1.2212895e-05 -1.2862947e-05 -0.006548598 0 8150300 -0.006548615 -0.006548615 1.2240417e-06 4.172487e-06 1.1840508e-05 -1.2340869e-05 -0.006548615 0 8150400 -0.006548631 -0.006548631 1.2301805e-06 4.0552976e-06 1.1481961e-05 -1.1846717e-05 -0.006548631 0 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-0.0065490592 2.6625741e-07 5.6898448e-07 1.5470913e-06 -1.3173036e-06 -0.0065490592 0 8159800 -0.0065490608 -0.0065490608 2.6242887e-07 5.6117738e-07 1.5259063e-06 -1.299797e-06 -0.0065490608 0 8159894 -0.0065490622 -0.0065490622 2.589102e-07 5.5399878e-07 1.5064264e-06 -1.2836946e-06 -0.0065490622 0 Loop time of 46.6261 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654852008477 -0.00654906222441 -0.00654906223989 Force two-norm initial, final = 6.02407e-05 3.93366e-06 Force max component initial, final = 5.81284e-05 9.82977e-07 Final line search alpha, max atom move = 1 9.82977e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.917 | 41.917 | 41.917 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2453 | 1.2453 | 1.2453 | 0.0 | 2.67 Output | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 0.01 Modify | 0.073146 | 0.073146 | 0.073146 | 0.0 | 0.16 Other | | 3.387 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8159894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159894 -0.0065475108 -0.0065475108 0.002143545 0.00041424585 -0.0010652914 0.0070816807 -0.0065475108 0 8159900 -0.0065475125 -0.0065475125 0.00090531106 -0.00013275105 -0.0011539377 0.0040026219 -0.0065475125 0 8160000 -0.0065475177 -0.0065475177 9.714897e-07 2.5037605e-06 3.4897256e-06 -3.079017e-06 -0.0065475177 0 8160100 -0.006547522 -0.006547522 9.4779656e-07 1.8618041e-06 5.2324667e-06 -4.250881e-06 -0.006547522 0 8160200 -0.0065475261 -0.0065475261 9.2812508e-07 1.8123409e-06 5.1023674e-06 -4.1303331e-06 -0.0065475261 0 8160300 -0.0065475302 -0.0065475302 9.0873638e-07 1.7673706e-06 4.9731708e-06 -4.0143322e-06 -0.0065475302 0 8160400 -0.0065475341 -0.0065475341 8.8964505e-07 1.7238169e-06 4.8482176e-06 -3.9030993e-06 -0.0065475341 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-0.0065477035 0 8169700 -0.0065477045 -0.0065477045 1.7347304e-07 3.5314215e-07 9.9406942e-07 -8.2679247e-07 -0.0065477045 0 8169800 -0.0065477056 -0.0065477056 1.7147715e-07 3.494213e-07 9.83671e-07 -8.1866085e-07 -0.0065477056 0 8169894 -0.0065477065 -0.0065477065 1.6963933e-07 3.4598925e-07 9.740782e-07 -8.1114946e-07 -0.0065477065 0 Loop time of 46.5628 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654751083443 -0.00654770649862 -0.0065477065087 Force two-norm initial, final = 2.0138e-05 3.17476e-06 Force max component initial, final = 1.87251e-05 7.22507e-07 Final line search alpha, max atom move = 1 7.22507e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.175 | 42.175 | 42.175 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1996 | 1.1996 | 1.1996 | 0.0 | 2.58 Output | 0.0034184 | 0.0034184 | 0.0034184 | 0.0 | 0.01 Modify | 0.068188 | 0.068188 | 0.068188 | 0.0 | 0.15 Other | | 3.116 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8169894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8169894 -0.0065432502 -0.0065432502 0.0061643478 -0.002992146 8.7796263e-05 0.021397393 -0.0065432502 0 8169900 -0.0065432638 -0.0065432638 0.0025987083 -0.0032683792 -0.0010697466 0.012134251 -0.0065432638 0 8170000 -0.006543288 -0.006543288 1.8036529e-06 1.4458032e-06 1.3610155e-05 -9.6449995e-06 -0.006543288 0 8170100 -0.0065433042 -0.0065433042 1.7758805e-06 6.5037828e-06 1.1921754e-05 -1.3097895e-05 -0.0065433042 0 8170200 -0.0065433196 -0.0065433196 1.7648639e-06 6.3203968e-06 1.1548369e-05 -1.2574174e-05 -0.0065433196 0 8170300 -0.0065433343 -0.0065433343 1.7513535e-06 6.1339169e-06 1.119667e-05 -1.2076526e-05 -0.0065433343 0 8170400 -0.0065433482 -0.0065433482 1.7356399e-06 5.9539193e-06 1.0858026e-05 -1.1605026e-05 -0.0065433482 0 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-0.0065437215 0 8178800 -0.0065437233 -0.0065437233 3.4912274e-07 9.387738e-07 1.6888917e-06 -1.5802973e-06 -0.0065437233 0 8178900 -0.0065437251 -0.0065437251 3.434866e-07 9.2510417e-07 1.6644246e-06 -1.559069e-06 -0.0065437251 0 8179000 -0.0065437269 -0.0065437269 3.3798711e-07 9.1176221e-07 1.6405441e-06 -1.538345e-06 -0.0065437269 0 8179100 -0.0065437287 -0.0065437287 3.3262048e-07 8.9873811e-07 1.6172325e-06 -1.5181092e-06 -0.0065437287 0 8179200 -0.0065437305 -0.0065437305 3.2738305e-07 8.8602242e-07 1.5944729e-06 -1.4983462e-06 -0.0065437305 0 8179300 -0.0065437322 -0.0065437322 3.2227122e-07 8.7360597e-07 1.5722487e-06 -1.479041e-06 -0.0065437322 0 8179400 -0.0065437339 -0.0065437339 3.1728153e-07 8.6147994e-07 1.5505441e-06 -1.4601795e-06 -0.0065437339 0 8179500 -0.0065437357 -0.0065437357 3.1241061e-07 8.4963576e-07 1.5293438e-06 -1.4417478e-06 -0.0065437357 0 8179600 -0.0065437374 -0.0065437374 3.0765516e-07 8.3806518e-07 1.5086329e-06 -1.4237326e-06 -0.0065437374 0 8179700 -0.006543739 -0.006543739 3.03012e-07 8.2676023e-07 1.4883971e-06 -1.4061213e-06 -0.006543739 0 8179800 -0.0065437407 -0.0065437407 2.9847801e-07 8.1571314e-07 1.4686224e-06 -1.3889015e-06 -0.0065437407 0 8179894 -0.0065437422 -0.0065437422 2.9431295e-07 8.0555735e-07 1.4504428e-06 -1.3730613e-06 -0.0065437422 0 Loop time of 46.6299 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654325022417 -0.00654374223274 -0.00654374224917 Force two-norm initial, final = 5.87058e-05 4.05313e-06 Force max component initial, final = 5.65872e-05 9.49628e-07 Final line search alpha, max atom move = 1 9.49628e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.823 | 41.823 | 41.823 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0266 | 1.0266 | 1.0266 | 0.0 | 2.20 Output | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.01 Modify | 0.07519 | 0.07519 | 0.07519 | 0.0 | 0.16 Other | | 3.702 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8179894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179894 -0.0065393238 -0.0065393238 0.0062355069 -0.0021668104 0.00053195292 0.020341378 -0.0065393238 0 8179900 -0.0065393359 -0.0065393359 0.0026314885 -0.0027359204 -0.00081921704 0.011449603 -0.0065393359 0 8180000 -0.0065393587 -0.0065393587 2.0795297e-06 3.9279344e-06 1.2620712e-05 -1.0310057e-05 -0.0065393587 0 8180100 -0.0065393746 -0.0065393746 2.0394677e-06 8.2393466e-06 1.1260469e-05 -1.3381413e-05 -0.0065393746 0 8180200 -0.0065393897 -0.0065393897 2.0154264e-06 8.001706e-06 1.0913883e-05 -1.286931e-05 -0.0065393897 0 8180300 -0.0065394041 -0.0065394041 1.9897009e-06 7.7646283e-06 1.0586772e-05 -1.2382297e-05 -0.0065394041 0 8180400 -0.0065394179 -0.0065394179 1.9625295e-06 7.5360953e-06 1.0271779e-05 -1.1920286e-05 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0 8189700 -0.0065398473 -0.0065398473 3.2773171e-07 1.1054051e-06 1.506751e-06 -1.628961e-06 -0.0065398473 0 8189800 -0.0065398493 -0.0065398493 3.2291765e-07 1.0913494e-06 1.4877091e-06 -1.6103056e-06 -0.0065398493 0 8189894 -0.0065398512 -0.0065398512 3.1849406e-07 1.0784204e-06 1.4701927e-06 -1.5931309e-06 -0.0065398512 0 Loop time of 46.4858 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653932378013 -0.00653985122595 -0.00653985124632 Force two-norm initial, final = 5.57466e-05 4.51326e-06 Force max component initial, final = 5.38178e-05 1.035e-06 Final line search alpha, max atom move = 1 1.035e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.522 | 41.522 | 41.522 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92039 | 0.92039 | 0.92039 | 0.0 | 1.98 Output | 0.0044 | 0.0044 | 0.0044 | 0.0 | 0.01 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.23 Other | | 3.93 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8189894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8189894 -0.0065365299 -0.0065365299 0.004730511 -0.0026869253 0.00044003284 0.016438425 -0.0065365299 0 8189900 -0.0065365382 -0.0065365382 0.0019995942 -0.0027594514 -0.00055543459 0.0093136686 -0.0065365382 0 8190000 -0.0065365557 -0.0065365557 2.1825753e-06 4.2534403e-06 1.1359873e-05 -9.0655878e-06 -0.0065365557 0 8190100 -0.0065365683 -0.0065365683 2.1320778e-06 8.5185788e-06 9.4495867e-06 -1.1571932e-05 -0.0065365683 0 8190200 -0.0065365804 -0.0065365804 2.0954362e-06 8.2773655e-06 9.1636226e-06 -1.1154679e-05 -0.0065365804 0 8190300 -0.006536592 -0.006536592 2.0582533e-06 8.0362666e-06 8.895586e-06 -1.0757093e-05 -0.006536592 0 8190400 -0.0065366031 -0.0065366031 2.0206737e-06 7.8038539e-06 8.6373178e-06 -1.0379151e-05 -0.0065366031 0 8190500 -0.0065366137 -0.0065366137 1.9828335e-06 7.5797999e-06 8.3883991e-06 -1.0019698e-05 -0.0065366137 0 8190600 -0.0065366239 -0.0065366239 1.9448548e-06 7.3637696e-06 8.1484509e-06 -9.6776562e-06 -0.0065366239 0 8190700 -0.0065366336 -0.0065366336 1.9068461e-06 7.1554428e-06 7.9171114e-06 -9.3520158e-06 -0.0065366336 0 8190800 -0.006536643 -0.006536643 1.8689042e-06 6.9545131e-06 7.6940347e-06 -9.0418352e-06 -0.006536643 0 8190900 -0.0065366521 -0.0065366521 1.8311148e-06 6.7606874e-06 7.4788901e-06 -8.7462331e-06 -0.0065366521 0 8191000 -0.0065366608 -0.0065366608 1.7935538e-06 6.5736854e-06 7.2713617e-06 -8.4643856e-06 -0.0065366608 0 8191100 -0.0065366691 -0.0065366691 1.756288e-06 6.3932386e-06 7.0711469e-06 -8.1955214e-06 -0.0065366691 0 8191200 -0.0065366772 -0.0065366772 1.7193762e-06 6.2190903e-06 6.8779569e-06 -7.9389186e-06 -0.0065366772 0 8191300 -0.006536685 -0.006536685 1.6828695e-06 6.0509946e-06 6.6915148e-06 -7.6939009e-06 -0.006536685 0 8191400 -0.0065366926 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4.6557176e-06 5.145219e-06 -5.759093e-06 -0.0065367508 0 8192400 -0.0065367564 -0.0065367564 1.3170795e-06 4.5406422e-06 5.0177882e-06 -5.6071918e-06 -0.0065367564 0 8192500 -0.0065367618 -0.0065367618 1.2875205e-06 4.429361e-06 4.8945734e-06 -5.4613728e-06 -0.0065367618 0 8192600 -0.0065367671 -0.0065367671 1.2586046e-06 4.3217325e-06 4.7754163e-06 -5.3213351e-06 -0.0065367671 0 8192700 -0.0065367723 -0.0065367723 1.2303303e-06 4.2176208e-06 4.660165e-06 -5.1867949e-06 -0.0065367723 0 8192800 -0.0065367774 -0.0065367774 1.2026949e-06 4.1168953e-06 4.5486741e-06 -5.0574848e-06 -0.0065367774 0 8192900 -0.0065367823 -0.0065367823 1.1756942e-06 4.019431e-06 4.4408038e-06 -4.9331522e-06 -0.0065367823 0 8193000 -0.0065367872 -0.0065367872 1.1493229e-06 3.9251078e-06 4.33642e-06 -4.813559e-06 -0.0065367872 0 8193100 -0.0065367919 -0.0065367919 1.1235747e-06 3.8338102e-06 4.2353942e-06 -4.6984803e-06 -0.0065367919 0 8193200 -0.0065367965 -0.0065367965 1.0984423e-06 3.7454276e-06 4.1376028e-06 -4.5877035e-06 -0.0065367965 0 8193300 -0.0065368011 -0.0065368011 1.0739177e-06 3.6598537e-06 4.0429274e-06 -4.4810279e-06 -0.0065368011 0 8193400 -0.0065368055 -0.0065368055 1.0499923e-06 3.5769863e-06 3.9512543e-06 -4.3782636e-06 -0.0065368055 0 8193500 -0.0065368099 -0.0065368099 1.0266568e-06 3.4967275e-06 3.8624741e-06 -4.279231e-06 -0.0065368099 0 8193600 -0.0065368142 -0.0065368142 1.0039015e-06 3.4189829e-06 3.776482e-06 -4.1837603e-06 -0.0065368142 0 8193700 -0.0065368183 -0.0065368183 9.8171631e-07 3.3436622e-06 3.6931772e-06 -4.0916905e-06 -0.0065368183 0 8193800 -0.0065368225 -0.0065368225 9.600907e-07 3.2706784e-06 3.612463e-06 -4.0028693e-06 -0.0065368225 0 8193900 -0.0065368265 -0.0065368265 9.3901398e-07 3.1999479e-06 3.5342465e-06 -3.9171524e-06 -0.0065368265 0 8194000 -0.0065368305 -0.0065368305 9.184752e-07 3.1313904e-06 3.4584382e-06 -3.8344031e-06 -0.0065368305 0 8194100 -0.0065368344 -0.0065368344 8.9846329e-07 3.0649288e-06 3.3849525e-06 -3.7544914e-06 -0.0065368344 0 8194200 -0.0065368382 -0.0065368382 8.7896703e-07 3.0004889e-06 3.3137067e-06 -3.6772945e-06 -0.0065368382 0 8194300 -0.006536842 -0.006536842 8.5997518e-07 2.9379995e-06 3.2446217e-06 -3.6026956e-06 -0.006536842 0 8194400 -0.0065368457 -0.0065368457 8.4147639e-07 2.8773918e-06 3.1776211e-06 -3.5305837e-06 -0.0065368457 0 8194500 -0.0065368494 -0.0065368494 8.234594e-07 2.8186e-06 3.1126319e-06 -3.4608537e-06 -0.0065368494 0 8194600 -0.006536853 -0.006536853 8.0591292e-07 2.7615607e-06 3.0495835e-06 -3.3934054e-06 -0.006536853 0 8194700 -0.0065368565 -0.0065368565 7.8882575e-07 2.7062129e-06 2.9884082e-06 -3.3281438e-06 -0.0065368565 0 8194800 -0.00653686 -0.00653686 7.7218674e-07 2.6524979e-06 2.9290408e-06 -3.2649784e-06 -0.00653686 0 8194900 -0.0065368635 -0.0065368635 7.5598487e-07 2.6003593e-06 2.8714187e-06 -3.2038234e-06 -0.0065368635 0 8195000 -0.0065368669 -0.0065368669 7.4020924e-07 2.5497428e-06 2.8154817e-06 -3.1445968e-06 -0.0065368669 0 8195100 -0.0065368702 -0.0065368702 7.2484905e-07 2.5005963e-06 2.7611717e-06 -3.0872208e-06 -0.0065368702 0 8195200 -0.0065368735 -0.0065368735 7.0989368e-07 2.4528693e-06 2.7084329e-06 -3.0316211e-06 -0.0065368735 0 8195300 -0.0065368768 -0.0065368768 6.9533265e-07 2.4065135e-06 2.6572117e-06 -2.9777272e-06 -0.0065368768 0 8195400 -0.00653688 -0.00653688 6.8115568e-07 2.3614823e-06 2.6074564e-06 -2.9254717e-06 -0.00653688 0 8195500 -0.0065368832 -0.0065368832 6.6735262e-07 2.317731e-06 2.5591173e-06 -2.8747904e-06 -0.0065368832 0 8195600 -0.0065368863 -0.0065368863 6.5391354e-07 2.2752162e-06 2.5121464e-06 -2.825622e-06 -0.0065368863 0 8195700 -0.0065368894 -0.0065368894 6.4082869e-07 2.2338966e-06 2.4664978e-06 -2.7779083e-06 -0.0065368894 0 8195800 -0.0065368925 -0.0065368925 6.2808851e-07 2.193732e-06 2.422127e-06 -2.7315934e-06 -0.0065368925 0 8195900 -0.0065368955 -0.0065368955 6.1568365e-07 2.1546838e-06 2.3789913e-06 -2.6866242e-06 -0.0065368955 0 8196000 -0.0065368985 -0.0065368985 6.0360493e-07 2.1167151e-06 2.3370495e-06 -2.6429498e-06 -0.0065368985 0 8196100 -0.0065369015 -0.0065369015 5.9184341e-07 2.07979e-06 2.2962621e-06 -2.6005218e-06 -0.0065369015 0 8196200 -0.0065369044 -0.0065369044 5.8039034e-07 2.0438741e-06 2.2565908e-06 -2.5592938e-06 -0.0065369044 0 8196300 -0.0065369073 -0.0065369073 5.6923716e-07 2.0089341e-06 2.2179989e-06 -2.5192215e-06 -0.0065369073 0 8196400 -0.0065369102 -0.0065369102 5.5837553e-07 1.9749381e-06 2.1804509e-06 -2.4802624e-06 -0.0065369102 0 8196500 -0.006536913 -0.006536913 5.4779729e-07 1.9418554e-06 2.1439126e-06 -2.4423761e-06 -0.006536913 0 8196600 -0.0065369158 -0.0065369158 5.3749452e-07 1.909656e-06 2.1083513e-06 -2.4055238e-06 -0.0065369158 0 8196700 -0.0065369186 -0.0065369186 5.2745946e-07 1.8783115e-06 2.0737351e-06 -2.3696683e-06 -0.0065369186 0 8196800 -0.0065369213 -0.0065369213 5.1768457e-07 1.8477943e-06 2.0400336e-06 -2.3347742e-06 -0.0065369213 0 8196900 -0.006536924 -0.006536924 5.0816249e-07 1.8180777e-06 2.0072171e-06 -2.3008073e-06 -0.006536924 0 8197000 -0.0065369267 -0.0065369267 4.9888608e-07 1.789136e-06 1.9752574e-06 -2.2677352e-06 -0.0065369267 0 8197100 -0.0065369294 -0.0065369294 4.8984835e-07 1.7609446e-06 1.944127e-06 -2.2355266e-06 -0.0065369294 0 8197200 -0.006536932 -0.006536932 4.8104254e-07 1.7334796e-06 1.9137996e-06 -2.2041515e-06 -0.006536932 0 8197300 -0.0065369346 -0.0065369346 4.7246204e-07 1.7067179e-06 1.8842496e-06 -2.1735814e-06 -0.0065369346 0 8197400 -0.0065369372 -0.0065369372 4.6410043e-07 1.6806374e-06 1.8554525e-06 -2.1437885e-06 -0.0065369372 0 8197500 -0.0065369397 -0.0065369397 4.5595149e-07 1.6552166e-06 1.8273845e-06 -2.1147467e-06 -0.0065369397 0 8197600 -0.0065369423 -0.0065369423 4.4800914e-07 1.6304349e-06 1.8000229e-06 -2.0864304e-06 -0.0065369423 0 8197700 -0.0065369448 -0.0065369448 4.4026748e-07 1.6062724e-06 1.7733455e-06 -2.0588155e-06 -0.0065369448 0 8197800 -0.0065369473 -0.0065369473 4.3272079e-07 1.5827098e-06 1.7473311e-06 -2.0318786e-06 -0.0065369473 0 8197900 -0.0065369498 -0.0065369498 4.253635e-07 1.5597286e-06 1.7219591e-06 -2.0055972e-06 -0.0065369498 0 8198000 -0.0065369522 -0.0065369522 4.181902e-07 1.5373108e-06 1.6972097e-06 -1.9799499e-06 -0.0065369522 0 8198100 -0.0065369546 -0.0065369546 4.1119565e-07 1.5154392e-06 1.6730638e-06 -1.9549161e-06 -0.0065369546 0 8198200 -0.006536957 -0.006536957 4.0437474e-07 1.494097e-06 1.6495029e-06 -1.9304757e-06 -0.006536957 0 8198300 -0.0065369594 -0.0065369594 3.9772252e-07 1.4732681e-06 1.6265092e-06 -1.9066097e-06 -0.0065369594 0 8198400 -0.0065369618 -0.0065369618 3.9123417e-07 1.452937e-06 1.6040653e-06 -1.8832998e-06 -0.0065369618 0 8198500 -0.0065369641 -0.0065369641 3.8490505e-07 1.4330886e-06 1.5821548e-06 -1.8605283e-06 -0.0065369641 0 8198600 -0.0065369664 -0.0065369664 3.787306e-07 1.4137084e-06 1.5607616e-06 -1.8382782e-06 -0.0065369664 0 8198700 -0.0065369687 -0.0065369687 3.7270645e-07 1.3947824e-06 1.53987e-06 -1.8165332e-06 -0.0065369687 0 8198800 -0.006536971 -0.006536971 3.668283e-07 1.3762971e-06 1.5194653e-06 -1.7952775e-06 -0.006536971 0 8198900 -0.0065369733 -0.0065369733 3.6109204e-07 1.3582392e-06 1.4995328e-06 -1.774496e-06 -0.0065369733 0 8199000 -0.0065369756 -0.0065369756 3.5549364e-07 1.3405963e-06 1.4800587e-06 -1.7541741e-06 -0.0065369756 0 8199100 -0.0065369778 -0.0065369778 3.5002919e-07 1.3233561e-06 1.4610293e-06 -1.7342978e-06 -0.0065369778 0 8199200 -0.00653698 -0.00653698 3.4469493e-07 1.3065067e-06 1.4424317e-06 -1.7148536e-06 -0.00653698 0 8199300 -0.0065369822 -0.0065369822 3.3948716e-07 1.2900368e-06 1.4242531e-06 -1.6958284e-06 -0.0065369822 0 8199400 -0.0065369844 -0.0065369844 3.3440235e-07 1.2739353e-06 1.4064815e-06 -1.6772098e-06 -0.0065369844 0 8199500 -0.0065369865 -0.0065369865 3.2943704e-07 1.2581916e-06 1.389105e-06 -1.6589855e-06 -0.0065369865 0 8199600 -0.0065369887 -0.0065369887 3.2458785e-07 1.2427953e-06 1.3721123e-06 -1.641144e-06 -0.0065369887 0 8199700 -0.0065369908 -0.0065369908 3.1985157e-07 1.2277364e-06 1.3554922e-06 -1.6236739e-06 -0.0065369908 0 8199800 -0.0065369929 -0.0065369929 3.1522502e-07 1.2130054e-06 1.3392342e-06 -1.6065646e-06 -0.0065369929 0 8199894 -0.0065369949 -0.0065369949 3.1097341e-07 1.1994489e-06 1.3242726e-06 -1.5908012e-06 -0.0065369949 0 Loop time of 46.4865 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653652993985 -0.00653699489983 -0.00653699492077 Force two-norm initial, final = 4.56577e-05 4.57657e-06 Force max component initial, final = 4.3511e-05 1.00347e-06 Final line search alpha, max atom move = 1 1.00347e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.245 | 42.245 | 42.245 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1445 | 1.1445 | 1.1445 | 0.0 | 2.46 Output | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.01 Modify | 0.032924 | 0.032924 | 0.032924 | 0.0 | 0.07 Other | | 3.061 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8199894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199894 -0.0065339975 -0.0065339975 0.0043433997 -0.0017927355 0.00041948357 0.014403451 -0.0065339975 0 8199895 -0.0065339975 -0.0065339975 0.0043433997 -0.0017927355 0.00041948357 0.014403451 -0.0065339975 0 Loop time of 0.0188441 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653399753649 -0.00653399753649 -0.00653399753649 Force two-norm initial, final = 3.98121e-05 3.98121e-05 Force max component initial, final = 3.81382e-05 3.81382e-05 Final line search alpha, max atom move = 0.5 1.90691e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01867 | 0.01867 | 0.01867 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.02 Other | | 0.0001173 | | | 0.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8199895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199895 -0.0065313463 -0.0065313463 0.0081734267 -0.0031060339 0.00093961627 0.026686698 -0.0065313463 0 8199900 -0.0065313649 -0.0065313649 0.0039826763 -0.003761052 -0.00075322259 0.016462303 -0.0065313649 0 8200000 -0.0065314032 -0.0065314032 2.87961e-06 9.4311545e-06 1.5452126e-05 -1.6244451e-05 -0.0065314032 0 8200100 -0.0065314277 -0.0065314277 2.8288458e-06 1.5350937e-05 1.3334674e-05 -2.0199073e-05 -0.0065314277 0 8200200 -0.006531451 -0.006531451 2.8019295e-06 1.4874512e-05 1.2903952e-05 -1.9372675e-05 -0.006531451 0 8200300 -0.0065314731 -0.0065314731 2.7717019e-06 1.4405363e-05 1.2499625e-05 -1.8589882e-05 -0.0065314731 0 8200400 -0.0065314941 -0.0065314941 2.738602e-06 1.3954494e-05 1.2110924e-05 -1.7849612e-05 -0.0065314941 0 8200500 -0.0065315141 -0.0065315141 2.7030366e-06 1.3521123e-05 1.1737137e-05 -1.714915e-05 -0.0065315141 0 8200600 -0.0065315332 -0.0065315332 2.6653727e-06 1.3104477e-05 1.1377618e-05 -1.6485977e-05 -0.0065315332 0 8200700 -0.0065315513 -0.0065315513 2.625941e-06 1.270382e-05 1.1031752e-05 -1.5857749e-05 -0.0065315513 0 8200800 -0.0065315687 -0.0065315687 2.5850396e-06 1.2318457e-05 1.0698953e-05 -1.5262291e-05 -0.0065315687 0 8200900 -0.0065315852 -0.0065315852 2.5429365e-06 1.1947722e-05 1.0378663e-05 -1.4697576e-05 -0.0065315852 0 8201000 -0.0065316011 -0.0065316011 2.4998725e-06 1.1590986e-05 1.0070352e-05 -1.4161721e-05 -0.0065316011 0 8201100 -0.0065316163 -0.0065316163 2.4560637e-06 1.1247648e-05 9.7735142e-06 -1.3652971e-05 -0.0065316163 0 8201200 -0.0065316308 -0.0065316308 2.4117036e-06 1.0917136e-05 9.4876667e-06 -1.3169692e-05 -0.0065316308 0 8201300 -0.0065316447 -0.0065316447 2.3669654e-06 1.0598906e-05 9.2123502e-06 -1.271036e-05 -0.0065316447 0 8201400 -0.0065316581 -0.0065316581 2.3220035e-06 1.0292439e-05 8.9471267e-06 -1.2273556e-05 -0.0065316581 0 8201500 -0.006531671 -0.006531671 2.2769557e-06 9.9972428e-06 8.691578e-06 -1.1857954e-05 -0.006531671 0 8201600 -0.0065316833 -0.0065316833 2.2319442e-06 9.712845e-06 8.4453055e-06 -1.1462318e-05 -0.0065316833 0 8201700 -0.0065316952 -0.0065316952 2.1870775e-06 9.4387971e-06 8.2079283e-06 -1.1085493e-05 -0.0065316952 0 8201800 -0.0065317067 -0.0065317067 2.1424514e-06 9.1746711e-06 7.9790832e-06 -1.07264e-05 -0.0065317067 0 8201900 -0.0065317178 -0.0065317178 2.0981501e-06 8.9200585e-06 7.7584231e-06 -1.0384031e-05 -0.0065317178 0 8202000 -0.0065317285 -0.0065317285 2.0542477e-06 8.6745696e-06 7.5456168e-06 -1.0057443e-05 -0.0065317285 0 8202100 -0.0065317388 -0.0065317388 2.0108087e-06 8.4378324e-06 7.3403475e-06 -9.7457537e-06 -0.0065317388 0 8202200 -0.0065317488 -0.0065317488 1.9678893e-06 8.2094916e-06 7.1423128e-06 -9.4481366e-06 -0.0065317488 0 8202300 -0.0065317584 -0.0065317584 1.9255378e-06 7.9892081e-06 6.9512236e-06 -9.1638184e-06 -0.0065317584 0 8202400 -0.0065317678 -0.0065317678 1.8837956e-06 7.7766579e-06 6.7668032e-06 -8.8920745e-06 -0.0065317678 0 8202500 -0.0065317769 -0.0065317769 1.8426979e-06 7.5715314e-06 6.5887876e-06 -8.6322253e-06 -0.0065317769 0 8202600 -0.0065317857 -0.0065317857 1.8022743e-06 7.3735327e-06 6.4169237e-06 -8.3836336e-06 -0.0065317857 0 8202700 -0.0065317942 -0.0065317942 1.7625491e-06 7.1823789e-06 6.2509699e-06 -8.1457015e-06 -0.0065317942 0 8202800 -0.0065318025 -0.0065318025 1.7235422e-06 6.9977996e-06 6.0906947e-06 -7.9178677e-06 -0.0065318025 0 8202900 -0.0065318106 -0.0065318106 1.6852694e-06 6.8195363e-06 5.9358767e-06 -7.6996049e-06 -0.0065318106 0 8203000 -0.0065318184 -0.0065318184 1.6477426e-06 6.6473415e-06 5.786304e-06 -7.4904177e-06 -0.0065318184 0 8203100 -0.0065318261 -0.0065318261 1.6109706e-06 6.4809786e-06 5.6417737e-06 -7.2898405e-06 -0.0065318261 0 8203200 -0.0065318335 -0.0065318335 1.5749592e-06 6.320221e-06 5.5020915e-06 -7.0974351e-06 -0.0065318335 0 8203300 -0.0065318408 -0.0065318408 1.5397113e-06 6.164852e-06 5.3670713e-06 -6.9127893e-06 -0.0065318408 0 8203400 -0.0065318479 -0.0065318479 1.505228e-06 6.0146641e-06 5.236535e-06 -6.7355152e-06 -0.0065318479 0 8203500 -0.0065318548 -0.0065318548 1.4715077e-06 5.8694585e-06 5.1103118e-06 -6.5652472e-06 -0.0065318548 0 8203600 -0.0065318616 -0.0065318616 1.4385474e-06 5.729045e-06 4.988238e-06 -6.4016408e-06 -0.0065318616 0 8203700 -0.0065318682 -0.0065318682 1.4063422e-06 5.5932412e-06 4.8701571e-06 -6.2443715e-06 -0.0065318682 0 8203800 -0.0065318747 -0.0065318747 1.374886e-06 5.4618726e-06 4.7559185e-06 -6.093133e-06 -0.0065318747 0 8203900 -0.006531881 -0.006531881 1.3441713e-06 5.3347718e-06 4.6453784e-06 -5.9476363e-06 -0.006531881 0 8204000 -0.0065318872 -0.0065318872 1.3141894e-06 5.2117784e-06 4.5383986e-06 -5.8076087e-06 -0.0065318872 0 8204100 -0.0065318933 -0.0065318933 1.2849309e-06 5.0927388e-06 4.4348466e-06 -5.6727926e-06 -0.0065318933 0 8204200 -0.0065318992 -0.0065318992 1.2563855e-06 4.9775055e-06 4.3345954e-06 -5.5429445e-06 -0.0065318992 0 8204300 -0.006531905 -0.006531905 1.228542e-06 4.8659372e-06 4.2375232e-06 -5.4178343e-06 -0.006531905 0 8204400 -0.0065319108 -0.0065319108 1.201389e-06 4.7578985e-06 4.1435129e-06 -5.2972445e-06 -0.0065319108 0 8204500 -0.0065319164 -0.0065319164 1.1749142e-06 4.6532594e-06 4.0524525e-06 -5.1809693e-06 -0.0065319164 0 8204600 -0.0065319219 -0.0065319219 1.1491053e-06 4.5518951e-06 3.9642343e-06 -5.0688136e-06 -0.0065319219 0 8204700 -0.0065319273 -0.0065319273 1.1239493e-06 4.4536859e-06 3.878755e-06 -4.9605931e-06 -0.0065319273 0 8204800 -0.0065319326 -0.0065319326 1.0994332e-06 4.3585172e-06 3.7959152e-06 -4.856133e-06 -0.0065319326 0 8204900 -0.0065319379 -0.0065319379 1.0755437e-06 4.2662787e-06 3.7156199e-06 -4.7552676e-06 -0.0065319379 0 8205000 -0.006531943 -0.006531943 1.0522675e-06 4.1768646e-06 3.6377776e-06 -4.6578398e-06 -0.006531943 0 8205100 -0.0065319481 -0.0065319481 1.029591e-06 4.0901734e-06 3.5623004e-06 -4.5637007e-06 -0.0065319481 0 8205200 -0.006531953 -0.006531953 1.0075008e-06 4.0061074e-06 3.4891039e-06 -4.472709e-06 -0.006531953 0 8205300 -0.0065319579 -0.0065319579 9.8598333e-07 3.9245732e-06 3.4181072e-06 -4.3847305e-06 -0.0065319579 0 8205400 -0.0065319628 -0.0065319628 9.6502515e-07 3.8454807e-06 3.3492324e-06 -4.2996377e-06 -0.0065319628 0 8205500 -0.0065319675 -0.0065319675 9.4461288e-07 3.7687435e-06 3.2824046e-06 -4.2173096e-06 -0.0065319675 0 8205600 -0.0065319722 -0.0065319722 9.2473321e-07 3.6942786e-06 3.2175521e-06 -4.1376311e-06 -0.0065319722 0 8205700 -0.0065319768 -0.0065319768 9.0537299e-07 3.6220063e-06 3.1546056e-06 -4.0604929e-06 -0.0065319768 0 8205800 -0.0065319814 -0.0065319814 8.865192e-07 3.5518498e-06 3.0934987e-06 -3.9857909e-06 -0.0065319814 0 8205900 -0.0065319859 -0.0065319859 8.6815898e-07 3.4837354e-06 3.0341677e-06 -3.9134261e-06 -0.0065319859 0 8206000 -0.0065319903 -0.0065319903 8.5027967e-07 3.4175923e-06 2.976551e-06 -3.8433043e-06 -0.0065319903 0 8206100 -0.0065319947 -0.0065319947 8.3286877e-07 3.3533525e-06 2.9205896e-06 -3.7753357e-06 -0.0065319947 0 8206200 -0.006531999 -0.006531999 8.1591404e-07 3.2909503e-06 2.8662268e-06 -3.709435e-06 -0.006531999 0 8206300 -0.0065320033 -0.0065320033 7.994034e-07 3.2303229e-06 2.8134078e-06 -3.6455205e-06 -0.0065320033 0 8206400 -0.0065320075 -0.0065320075 7.8332502e-07 3.1714096e-06 2.7620802e-06 -3.5835147e-06 -0.0065320075 0 8206500 -0.0065320117 -0.0065320117 7.6766731e-07 3.1141521e-06 2.7121934e-06 -3.5233436e-06 -0.0065320117 0 8206600 -0.0065320158 -0.0065320158 7.5241889e-07 3.0584945e-06 2.6636987e-06 -3.4649365e-06 -0.0065320158 0 8206700 -0.0065320198 -0.0065320198 7.3756863e-07 3.0043826e-06 2.6165493e-06 -3.408226e-06 -0.0065320198 0 8206800 -0.0065320238 -0.0065320238 7.2310565e-07 2.9517647e-06 2.5707001e-06 -3.3531478e-06 -0.0065320238 0 8206900 -0.0065320278 -0.0065320278 7.0901932e-07 2.9005908e-06 2.5261077e-06 -3.2996405e-06 -0.0065320278 0 8207000 -0.0065320317 -0.0065320317 6.9529921e-07 2.8508126e-06 2.4827304e-06 -3.2476454e-06 -0.0065320317 0 8207100 -0.0065320356 -0.0065320356 6.8193518e-07 2.802384e-06 2.4405279e-06 -3.1971063e-06 -0.0065320356 0 8207200 -0.0065320394 -0.0065320394 6.6891732e-07 2.7552603e-06 2.3994615e-06 -3.1479698e-06 -0.0065320394 0 8207300 -0.0065320432 -0.0065320432 6.5623599e-07 2.7093986e-06 2.3594939e-06 -3.1001845e-06 -0.0065320432 0 8207400 -0.006532047 -0.006532047 6.4388173e-07 2.6647575e-06 2.3205891e-06 -3.0537015e-06 -0.006532047 0 8207500 -0.0065320507 -0.0065320507 6.3184538e-07 2.6212973e-06 2.2827126e-06 -3.0084738e-06 -0.0065320507 0 8207600 -0.0065320544 -0.0065320544 6.2011798e-07 2.5789795e-06 2.245831e-06 -2.9644566e-06 -0.0065320544 0 8207700 -0.006532058 -0.006532058 6.0869081e-07 2.5377671e-06 2.2099122e-06 -2.9216069e-06 -0.006532058 0 8207800 -0.0065320616 -0.0065320616 5.975554e-07 2.4976247e-06 2.1749251e-06 -2.8798836e-06 -0.0065320616 0 8207900 -0.0065320652 -0.0065320652 5.8670349e-07 2.4585177e-06 2.14084e-06 -2.8392472e-06 -0.0065320652 0 8208000 -0.0065320687 -0.0065320687 5.7612705e-07 2.4204131e-06 2.107628e-06 -2.79966e-06 -0.0065320687 0 8208100 -0.0065320722 -0.0065320722 5.6581827e-07 2.3832791e-06 2.0752615e-06 -2.7610858e-06 -0.0065320722 0 8208200 -0.0065320757 -0.0065320757 5.5576953e-07 2.3470848e-06 2.0437137e-06 -2.7234899e-06 -0.0065320757 0 8208300 -0.0065320791 -0.0065320791 5.4597347e-07 2.3118007e-06 2.0129588e-06 -2.686839e-06 -0.0065320791 0 8208400 -0.0065320825 -0.0065320825 5.364229e-07 2.2773981e-06 1.9829718e-06 -2.6511013e-06 -0.0065320825 0 8208500 -0.0065320859 -0.0065320859 5.2711084e-07 2.2438495e-06 1.953729e-06 -2.6162459e-06 -0.0065320859 0 8208600 -0.0065320892 -0.0065320892 5.1803052e-07 2.2111282e-06 1.925207e-06 -2.5822437e-06 -0.0065320892 0 8208700 -0.0065320925 -0.0065320925 5.0917535e-07 2.1792087e-06 1.8973837e-06 -2.5490663e-06 -0.0065320925 0 8208800 -0.0065320958 -0.0065320958 5.0053894e-07 2.1480661e-06 1.8702374e-06 -2.5166867e-06 -0.0065320958 0 8208900 -0.0065320991 -0.0065320991 4.9211508e-07 2.1176767e-06 1.8437473e-06 -2.4850787e-06 -0.0065320991 0 8209000 -0.0065321023 -0.0065321023 4.8389773e-07 2.0880173e-06 1.8178934e-06 -2.4542175e-06 -0.0065321023 0 8209100 -0.0065321055 -0.0065321055 4.7588103e-07 2.0590656e-06 1.7926564e-06 -2.424079e-06 -0.0065321055 0 8209200 -0.0065321086 -0.0065321086 4.6805932e-07 2.0308003e-06 1.7680176e-06 -2.39464e-06 -0.0065321086 0 8209300 -0.0065321118 -0.0065321118 4.6042707e-07 2.0032007e-06 1.7439589e-06 -2.3658783e-06 -0.0065321118 0 8209400 -0.0065321149 -0.0065321149 4.5297891e-07 1.9762466e-06 1.7204628e-06 -2.3377727e-06 -0.0065321149 0 8209500 -0.006532118 -0.006532118 4.4570966e-07 1.9499188e-06 1.6975127e-06 -2.3103025e-06 -0.006532118 0 8209600 -0.006532121 -0.006532121 4.3861428e-07 1.9241986e-06 1.6750921e-06 -2.2834479e-06 -0.006532121 0 8209700 -0.0065321241 -0.0065321241 4.3168787e-07 1.8990681e-06 1.6531855e-06 -2.25719e-06 -0.0065321241 0 8209800 -0.0065321271 -0.0065321271 4.2492567e-07 1.8745097e-06 1.6317777e-06 -2.2315104e-06 -0.0065321271 0 8209895 -0.0065321299 -0.0065321299 4.186495e-07 1.8516939e-06 1.6118889e-06 -2.2076343e-06 -0.0065321299 0 Loop time of 46.424 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653134631309 -0.00653212990804 -0.00653212993785 Force two-norm initial, final = 7.30953e-05 5.45963e-06 Force max component initial, final = 7.06624e-05 1.2187e-06 Final line search alpha, max atom move = 1 1.2187e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.908 | 41.908 | 41.908 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88019 | 0.88019 | 0.88019 | 0.0 | 1.90 Output | 0.044882 | 0.044882 | 0.044882 | 0.0 | 0.10 Modify | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.25 Other | | 3.477 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8209895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8209895 -0.0065305824 -0.0065305824 0.00228558 -0.0011686975 0.0002443149 0.0077811227 -0.0065305824 0 8209900 -0.0065305842 -0.0065305842 0.0011178875 -0.0012623559 -0.00021267454 0.0048286929 -0.0065305842 0 8210000 -0.0065305916 -0.0065305916 1.6148134e-06 4.0697629e-06 5.7510903e-06 -4.976413e-06 -0.0065305916 0 8210100 -0.0065305977 -0.0065305977 1.570646e-06 6.044271e-06 4.9277471e-06 -6.2600802e-06 -0.0065305977 0 8210200 -0.0065306037 -0.0065306037 1.5337392e-06 5.8951194e-06 4.7995925e-06 -6.0934943e-06 -0.0065306037 0 8210300 -0.0065306096 -0.0065306096 1.4976654e-06 5.7470251e-06 4.6792082e-06 -5.9332371e-06 -0.0065306096 0 8210400 -0.0065306153 -0.0065306153 1.46242e-06 5.6039105e-06 4.5628664e-06 -5.779517e-06 -0.0065306153 0 8210500 -0.0065306208 -0.0065306208 1.4279984e-06 5.4655961e-06 4.4504046e-06 -5.6320057e-06 -0.0065306208 0 8210600 -0.0065306263 -0.0065306263 1.3943944e-06 5.3318997e-06 4.3416771e-06 -5.4903935e-06 -0.0065306263 0 8210700 -0.0065306316 -0.0065306316 1.3616006e-06 5.2026466e-06 4.236544e-06 -5.3543889e-06 -0.0065306316 0 8210800 -0.0065306368 -0.0065306368 1.3296078e-06 5.0776693e-06 4.1348711e-06 -5.2237169e-06 -0.0065306368 0 8210900 -0.0065306419 -0.0065306419 1.2984062e-06 4.9568071e-06 4.0365297e-06 -5.0981181e-06 -0.0065306419 0 8211000 -0.0065306469 -0.0065306469 1.2679847e-06 4.839906e-06 3.9413961e-06 -4.977348e-06 -0.0065306469 0 8211100 -0.0065306518 -0.0065306518 1.2383315e-06 4.7268182e-06 3.8493519e-06 -4.8611755e-06 -0.0065306518 0 8211200 -0.0065306567 -0.0065306567 1.2094341e-06 4.6174019e-06 3.760283e-06 -4.7493826e-06 -0.0065306567 0 8211300 -0.0065306614 -0.0065306614 1.1812793e-06 4.5115211e-06 3.6740802e-06 -4.6417633e-06 -0.0065306614 0 8211400 -0.006530666 -0.006530666 1.1538537e-06 4.4090453e-06 3.5906384e-06 -4.5381228e-06 -0.006530666 0 8211500 -0.0065306706 -0.0065306706 1.127143e-06 4.3098491e-06 3.5098569e-06 -4.4382769e-06 -0.0065306706 0 8211600 -0.0065306751 -0.0065306751 1.1011332e-06 4.2138123e-06 3.4316388e-06 -4.3420516e-06 -0.0065306751 0 8211700 -0.0065306795 -0.0065306795 1.0758095e-06 4.1208194e-06 3.3558911e-06 -4.2492819e-06 -0.0065306795 0 8211800 -0.0065306838 -0.0065306838 1.0511574e-06 4.0307595e-06 3.2825245e-06 -4.1598118e-06 -0.0065306838 0 8211900 -0.0065306881 -0.0065306881 1.0271619e-06 3.9435263e-06 3.211453e-06 -4.0734935e-06 -0.0065306881 0 8212000 -0.0065306923 -0.0065306923 1.0038082e-06 3.8590173e-06 3.1425943e-06 -3.990187e-06 -0.0065306923 0 8212100 -0.0065306964 -0.0065306964 9.8108133e-07 3.7771345e-06 3.0758689e-06 -3.9097594e-06 -0.0065306964 0 8212200 -0.0065307005 -0.0065307005 9.5896642e-07 3.6977834e-06 3.0112009e-06 -3.832085e-06 -0.0065307005 0 8212300 -0.0065307045 -0.0065307045 9.3744866e-07 3.6208734e-06 2.9485168e-06 -3.7570442e-06 -0.0065307045 0 8212400 -0.0065307085 -0.0065307085 9.1651332e-07 3.5463174e-06 2.8877463e-06 -3.6845238e-06 -0.0065307085 0 8212500 -0.0065307124 -0.0065307124 8.9614581e-07 3.4740317e-06 2.8288218e-06 -3.6144161e-06 -0.0065307124 0 8212600 -0.0065307162 -0.0065307162 8.763317e-07 3.4039359e-06 2.7716781e-06 -3.5466188e-06 -0.0065307162 0 8212700 -0.0065307201 -0.0065307201 8.570567e-07 3.3359525e-06 2.7162526e-06 -3.481035e-06 -0.0065307201 0 8212800 -0.0065307238 -0.0065307238 8.3830677e-07 3.2700072e-06 2.6624853e-06 -3.4175722e-06 -0.0065307238 0 8212900 -0.0065307275 -0.0065307275 8.2006801e-07 3.2060286e-06 2.6103181e-06 -3.3561427e-06 -0.0065307275 0 8213000 -0.0065307312 -0.0065307312 8.0232678e-07 3.1439478e-06 2.5596955e-06 -3.2966629e-06 -0.0065307312 0 8213100 -0.0065307349 -0.0065307349 7.850697e-07 3.0836988e-06 2.5105638e-06 -3.2390535e-06 -0.0065307349 0 8213200 -0.0065307384 -0.0065307384 7.682836e-07 3.025218e-06 2.4628715e-06 -3.1832387e-06 -0.0065307384 0 8213300 -0.006530742 -0.006530742 7.5195556e-07 2.9684442e-06 2.4165691e-06 -3.1291466e-06 -0.006530742 0 8213400 -0.0065307455 -0.0065307455 7.3607294e-07 2.9133186e-06 2.3716087e-06 -3.0767084e-06 -0.0065307455 0 8213500 -0.006530749 -0.006530749 7.2062336e-07 2.8597845e-06 2.3279445e-06 -3.0258589e-06 -0.006530749 0 8213600 -0.0065307524 -0.0065307524 7.0559469e-07 2.8077875e-06 2.2855322e-06 -2.9765356e-06 -0.0065307524 0 8213700 -0.0065307558 -0.0065307558 6.9097511e-07 2.7572751e-06 2.2443294e-06 -2.9286791e-06 -0.0065307558 0 8213800 -0.0065307592 -0.0065307592 6.7675304e-07 2.7081969e-06 2.2042949e-06 -2.8822327e-06 -0.0065307592 0 8213900 -0.0065307625 -0.0065307625 6.6291717e-07 2.6605042e-06 2.1653895e-06 -2.8371422e-06 -0.0065307625 0 8214000 -0.0065307658 -0.0065307658 6.4945649e-07 2.6141504e-06 2.1275751e-06 -2.793356e-06 -0.0065307658 0 8214100 -0.0065307691 -0.0065307691 6.3636024e-07 2.5690904e-06 2.0908151e-06 -2.7508247e-06 -0.0065307691 0 8214200 -0.0065307723 -0.0065307723 6.2361794e-07 2.5252808e-06 2.0550743e-06 -2.7095013e-06 -0.0065307723 0 8214300 -0.0065307755 -0.0065307755 6.1121937e-07 2.4826799e-06 2.0203188e-06 -2.6693406e-06 -0.0065307755 0 8214400 -0.0065307787 -0.0065307787 5.9915458e-07 2.4412475e-06 1.9865158e-06 -2.6302996e-06 -0.0065307787 0 8214500 -0.0065307818 -0.0065307818 5.874139e-07 2.4009448e-06 1.953634e-06 -2.5923371e-06 -0.0065307818 0 8214600 -0.006530785 -0.006530785 5.759879e-07 2.3617346e-06 1.9216429e-06 -2.5554138e-06 -0.006530785 0 8214700 -0.006530788 -0.006530788 5.6486738e-07 2.3235809e-06 1.8905133e-06 -2.519492e-06 -0.006530788 0 8214800 -0.0065307911 -0.0065307911 5.5404346e-07 2.2864491e-06 1.8602171e-06 -2.4845357e-06 -0.0065307911 0 8214900 -0.0065307942 -0.0065307942 5.4350744e-07 2.2503057e-06 1.830727e-06 -2.4505104e-06 -0.0065307942 0 8215000 -0.0065307972 -0.0065307972 5.3325089e-07 2.2151186e-06 1.802017e-06 -2.4173829e-06 -0.0065307972 0 8215100 -0.0065308002 -0.0065308002 5.2326563e-07 2.1808569e-06 1.7740617e-06 -2.3851217e-06 -0.0065308002 0 8215200 -0.0065308031 -0.0065308031 5.1354369e-07 2.1474906e-06 1.7468369e-06 -2.3536965e-06 -0.0065308031 0 8215300 -0.0065308061 -0.0065308061 5.0407736e-07 2.114991e-06 1.7203191e-06 -2.3230781e-06 -0.0065308061 0 8215400 -0.006530809 -0.006530809 4.9485909e-07 2.0833302e-06 1.6944857e-06 -2.2932386e-06 -0.006530809 0 8215500 -0.0065308119 -0.0065308119 4.8588161e-07 2.0524815e-06 1.6693149e-06 -2.2641515e-06 -0.0065308119 0 8215600 -0.0065308147 -0.0065308147 4.7713786e-07 2.022419e-06 1.6447856e-06 -2.235791e-06 -0.0065308147 0 8215700 -0.0065308176 -0.0065308176 4.6862095e-07 1.9931179e-06 1.6208776e-06 -2.2081326e-06 -0.0065308176 0 8215800 -0.0065308204 -0.0065308204 4.6032422e-07 1.9645541e-06 1.5975712e-06 -2.1811527e-06 -0.0065308204 0 8215900 -0.0065308232 -0.0065308232 4.522412e-07 1.9367044e-06 1.5748477e-06 -2.1548285e-06 -0.0065308232 0 8216000 -0.006530826 -0.006530826 4.4436561e-07 1.9095466e-06 1.5526887e-06 -2.1291384e-06 -0.006530826 0 8216100 -0.0065308288 -0.0065308288 4.3669137e-07 1.8830589e-06 1.5310767e-06 -2.1040615e-06 -0.0065308288 0 8216200 -0.0065308315 -0.0065308315 4.2921257e-07 1.8572206e-06 1.5099948e-06 -2.0795777e-06 -0.0065308315 0 8216300 -0.0065308343 -0.0065308343 4.2192348e-07 1.8320116e-06 1.4894265e-06 -2.0556678e-06 -0.0065308343 0 8216400 -0.006530837 -0.006530837 4.1481855e-07 1.8074126e-06 1.4693561e-06 -2.0323131e-06 -0.006530837 0 8216500 -0.0065308397 -0.0065308397 4.0789239e-07 1.7834047e-06 1.4497683e-06 -2.0094959e-06 -0.0065308397 0 8216600 -0.0065308423 -0.0065308423 4.0113979e-07 1.75997e-06 1.4306484e-06 -1.987199e-06 -0.0065308423 0 8216700 -0.006530845 -0.006530845 3.9455568e-07 1.7370909e-06 1.4119821e-06 -1.965406e-06 -0.006530845 0 8216800 -0.0065308476 -0.0065308476 3.8813514e-07 1.7147508e-06 1.3937557e-06 -1.944101e-06 -0.0065308476 0 8216900 -0.0065308502 -0.0065308502 3.8187344e-07 1.6929332e-06 1.3759559e-06 -1.9232688e-06 -0.0065308502 0 8217000 -0.0065308528 -0.0065308528 3.7576594e-07 1.6716224e-06 1.35857e-06 -1.9028946e-06 -0.0065308528 0 8217100 -0.0065308554 -0.0065308554 3.6980818e-07 1.6508034e-06 1.3415855e-06 -1.8829644e-06 -0.0065308554 0 8217200 -0.006530858 -0.006530858 3.6399582e-07 1.6304614e-06 1.3249906e-06 -1.8634646e-06 -0.006530858 0 8217300 -0.0065308605 -0.0065308605 3.5832467e-07 1.6105824e-06 1.3087736e-06 -1.844382e-06 -0.0065308605 0 8217400 -0.006530863 -0.006530863 3.5279066e-07 1.5911525e-06 1.2929234e-06 -1.825704e-06 -0.006530863 0 8217500 -0.0065308656 -0.0065308656 3.4738984e-07 1.5721587e-06 1.2774292e-06 -1.8074184e-06 -0.0065308656 0 8217600 -0.0065308681 -0.0065308681 3.4211837e-07 1.5535881e-06 1.2622807e-06 -1.7895136e-06 -0.0065308681 0 8217700 -0.0065308705 -0.0065308705 3.3697256e-07 1.5354284e-06 1.2474676e-06 -1.7719783e-06 -0.0065308705 0 8217800 -0.006530873 -0.006530873 3.3194882e-07 1.5176676e-06 1.2329803e-06 -1.7548015e-06 -0.006530873 0 8217900 -0.0065308755 -0.0065308755 3.2704366e-07 1.5002943e-06 1.2188094e-06 -1.7379727e-06 -0.0065308755 0 8218000 -0.0065308779 -0.0065308779 3.2225371e-07 1.4832972e-06 1.2049458e-06 -1.7214819e-06 -0.0065308779 0 8218100 -0.0065308803 -0.0065308803 3.1757571e-07 1.4666656e-06 1.1913807e-06 -1.7053192e-06 -0.0065308803 0 8218200 -0.0065308827 -0.0065308827 3.1300647e-07 1.4503891e-06 1.1781055e-06 -1.6894752e-06 -0.0065308827 0 8218300 -0.0065308851 -0.0065308851 3.0854294e-07 1.4344576e-06 1.1651121e-06 -1.6739409e-06 -0.0065308851 0 8218400 -0.0065308875 -0.0065308875 3.0418213e-07 1.4188614e-06 1.1523924e-06 -1.6587074e-06 -0.0065308875 0 8218500 -0.0065308899 -0.0065308899 2.9992116e-07 1.4035909e-06 1.1399389e-06 -1.6437663e-06 -0.0065308899 0 8218600 -0.0065308922 -0.0065308922 2.9575723e-07 1.3886371e-06 1.1277439e-06 -1.6291094e-06 -0.0065308922 0 8218700 -0.0065308946 -0.0065308946 2.9168763e-07 1.3739912e-06 1.1158004e-06 -1.6147287e-06 -0.0065308946 0 8218800 -0.0065308969 -0.0065308969 2.8770974e-07 1.3596446e-06 1.1041013e-06 -1.6006167e-06 -0.0065308969 0 8218900 -0.0065308992 -0.0065308992 2.83821e-07 1.3455891e-06 1.09264e-06 -1.586766e-06 -0.0065308992 0 8219000 -0.0065309015 -0.0065309015 2.8001897e-07 1.3318165e-06 1.0814098e-06 -1.5731694e-06 -0.0065309015 0 8219100 -0.0065309038 -0.0065309038 2.7630122e-07 1.3183193e-06 1.0704044e-06 -1.5598201e-06 -0.0065309038 0 8219200 -0.0065309061 -0.0065309061 2.7266546e-07 1.30509e-06 1.0596178e-06 -1.5467114e-06 -0.0065309061 0 8219300 -0.0065309083 -0.0065309083 2.6910943e-07 1.2921211e-06 1.049044e-06 -1.5338368e-06 -0.0065309083 0 8219400 -0.0065309106 -0.0065309106 2.6563095e-07 1.2794058e-06 1.0386772e-06 -1.5211902e-06 -0.0065309106 0 8219500 -0.0065309128 -0.0065309128 2.6222791e-07 1.2669373e-06 1.028512e-06 -1.5087655e-06 -0.0065309128 0 8219600 -0.006530915 -0.006530915 2.5889825e-07 1.2547088e-06 1.0185429e-06 -1.496557e-06 -0.006530915 0 8219700 -0.0065309172 -0.0065309172 2.5564001e-07 1.2427142e-06 1.0087647e-06 -1.4845588e-06 -0.0065309172 0 8219800 -0.0065309194 -0.0065309194 2.5245124e-07 1.2309471e-06 9.9917235e-07 -1.4727657e-06 -0.0065309194 0 8219895 -0.0065309215 -0.0065309215 2.4948455e-07 1.2199737e-06 9.9022735e-07 -1.4617474e-06 -0.0065309215 0 Loop time of 46.4019 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653058236266 -0.00653092148488 -0.00653092150669 Force two-norm initial, final = 2.23591e-05 4.6706e-06 Force max component initial, final = 2.06154e-05 9.16193e-07 Final line search alpha, max atom move = 1 9.16193e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.571 | 41.571 | 41.571 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2336 | 1.2336 | 1.2336 | 0.0 | 2.66 Output | 0.0034223 | 0.0034223 | 0.0034223 | 0.0 | 0.01 Modify | 0.027593 | 0.027593 | 0.027593 | 0.0 | 0.06 Other | | 3.566 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8219895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8219895 -0.0065301629 -0.0065301629 0.0011349918 -0.0010408785 6.8997067e-05 0.0043768567 -0.0065301629 0 8219900 -0.0065301635 -0.0065301635 0.00055586016 -0.00095147266 -0.00012680924 0.0027458624 -0.0065301635 0 8220000 -0.0065301672 -0.0065301672 1.0077002e-06 2.092053e-06 3.5357069e-06 -2.6046593e-06 -0.0065301672 0 8220100 -0.0065301705 -0.0065301705 9.8014846e-07 3.5495318e-06 2.7838352e-06 -3.3929216e-06 -0.0065301705 0 8220200 -0.0065301737 -0.0065301737 9.5675307e-07 3.4723988e-06 2.7179969e-06 -3.3201365e-06 -0.0065301737 0 8220300 -0.0065301768 -0.0065301768 9.339956e-07 3.3946203e-06 2.6570422e-06 -3.2496757e-06 -0.0065301768 0 8220400 -0.0065301799 -0.0065301799 9.118604e-07 3.3193042e-06 2.5980244e-06 -3.1817475e-06 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-0.0065303789 0 8229700 -0.0065303806 -0.0065303806 1.7999981e-07 9.070897e-07 7.0572283e-07 -1.0728131e-06 -0.0065303806 0 8229800 -0.0065303823 -0.0065303823 1.7801614e-07 8.9991844e-07 7.0010608e-07 -1.0659761e-06 -0.0065303823 0 8229895 -0.0065303838 -0.0065303838 1.7616898e-07 8.9322176e-07 6.9486132e-07 -1.0595761e-06 -0.0065303838 0 Loop time of 44.265 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653016287704 -0.00653038380791 -0.00653038382438 Force two-norm initial, final = 1.32577e-05 4.05862e-06 Force max component initial, final = 1.15983e-05 7.7646e-07 Final line search alpha, max atom move = 1 7.7646e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.947 | 39.947 | 39.947 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0094 | 1.0094 | 1.0094 | 0.0 | 2.28 Output | 0.0033727 | 0.0033727 | 0.0033727 | 0.0 | 0.01 Modify | 0.047466 | 0.047466 | 0.047466 | 0.0 | 0.11 Other | | 3.258 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8229895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8229895 -0.0065301271 -0.0065301271 0.00038683228 -0.00021828068 5.530492e-05 0.0013234726 -0.0065301271 0 8229900 -0.0065301272 -0.0065301272 0.00018950249 -0.00022854018 -2.5385627e-05 0.00082243328 -0.0065301272 0 8230000 -0.0065301291 -0.0065301291 4.2214864e-07 1.200896e-06 1.3867321e-06 -1.3211822e-06 -0.0065301291 0 8230100 -0.0065301309 -0.0065301309 4.1230497e-07 1.5726361e-06 1.216162e-06 -1.5518833e-06 -0.0065301309 0 8230200 -0.0065301327 -0.0065301327 4.036885e-07 1.547027e-06 1.1949494e-06 -1.5309109e-06 -0.0065301327 0 8230300 -0.0065301345 -0.0065301345 3.9531773e-07 1.5213741e-06 1.1750262e-06 -1.5104471e-06 -0.0065301345 0 8230400 -0.0065301362 -0.0065301362 3.8718497e-07 1.4964494e-06 1.1556719e-06 -1.4905663e-06 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4.6550134e-07 -7.4117407e-07 -0.0065302706 0 8239700 -0.0065302718 -0.0065302718 1.0948311e-07 6.0338659e-07 4.6286e-07 -7.3779726e-07 -0.0065302718 0 8239800 -0.006530273 -0.006530273 1.0860475e-07 6.0001716e-07 4.6025603e-07 -7.3445895e-07 -0.006530273 0 8239895 -0.0065302742 -0.0065302742 1.0778448e-07 5.9685978e-07 4.5781612e-07 -7.3132247e-07 -0.0065302742 0 Loop time of 43.8854 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653012706404 -0.00653027415215 -0.00653027416433 Force two-norm initial, final = 5.56624e-06 3.48987e-06 Force max component initial, final = 3.50745e-06 6.36306e-07 Final line search alpha, max atom move = 1 6.36306e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.79 | 39.79 | 39.79 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88501 | 0.88501 | 0.88501 | 0.0 | 2.02 Output | 0.0033844 | 0.0033844 | 0.0033844 | 0.0 | 0.01 Modify | 0.031266 | 0.031266 | 0.031266 | 0.0 | 0.07 Other | | 3.176 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8239895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8239895 -0.0065305968 -0.0065305968 -0.00048808465 0.00024326997 -2.9417861e-05 -0.0016781061 -0.0065305968 0 8239900 -0.0065305969 -0.0065305969 -0.00023905803 0.00026496965 6.2428148e-05 -0.0010445719 -0.0065305969 0 8240000 -0.0065305981 -0.0065305981 -2.2681961e-07 1.5859922e-07 -3.3857633e-07 -5.0048172e-07 -0.0065305981 0 8240100 -0.0065305993 -0.0065305993 -2.1691442e-07 -2.5396108e-07 -2.0953914e-07 -1.8724304e-07 -0.0065305993 0 8240200 -0.0065306005 -0.0065306005 -2.0849268e-07 -2.3483096e-07 -1.9304677e-07 -1.9760029e-07 -0.0065306005 0 8240300 -0.0065306016 -0.0065306016 -2.0035919e-07 -2.1556694e-07 -1.7777713e-07 -2.077335e-07 -0.0065306016 0 8240400 -0.0065306028 -0.0065306028 -1.9250313e-07 -1.9695588e-07 -1.6302864e-07 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-4.386889e-07 -0.0065306928 0 8249600 -0.0065306937 -0.0065306937 2.7965273e-08 2.9468004e-07 2.2748669e-07 -4.3827091e-07 -0.0065306937 0 8249700 -0.0065306945 -0.0065306945 2.8334109e-08 2.9504738e-07 2.2779209e-07 -4.3783714e-07 -0.0065306945 0 8249800 -0.0065306954 -0.0065306954 2.8690697e-08 2.9538575e-07 2.2807454e-07 -4.373882e-07 -0.0065306954 0 8249895 -0.0065306962 -0.0065306962 2.9018451e-08 2.9568124e-07 2.2832228e-07 -4.3694816e-07 -0.0065306962 0 Loop time of 43.7574 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065305967838 -0.00653069621073 -0.00653069621935 Force two-norm initial, final = 5.66151e-06 2.93613e-06 Force max component initial, final = 4.44747e-06 5.23504e-07 Final line search alpha, max atom move = 1 5.23504e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.198 | 39.198 | 39.198 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3574 | 1.3574 | 1.3574 | 0.0 | 3.10 Output | 0.0033839 | 0.0033839 | 0.0033839 | 0.0 | 0.01 Modify | 0.047551 | 0.047551 | 0.047551 | 0.0 | 0.11 Other | | 3.151 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8249895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249895 -0.0065312309 -0.0065312309 -0.00082180147 0.0010832816 0.00024236479 -0.0037910508 -0.0065312309 0 8249900 -0.0065312313 -0.0065312313 -0.00040357846 0.00091423857 0.00028887421 -0.0024138481 -0.0065312313 0 8250000 -0.0065312329 -0.0065312329 -8.5435025e-07 -5.1085309e-07 -1.916407e-06 -1.3579066e-07 -0.0065312329 0 8250100 -0.0065312341 -0.0065312341 -8.2556577e-07 -1.7134199e-06 -1.4236614e-06 6.6038399e-07 -0.0065312341 0 8250200 -0.0065312352 -0.0065312352 -8.0036226e-07 -1.6618793e-06 -1.3767735e-06 6.3756602e-07 -0.0065312352 0 8250300 -0.0065312364 -0.0065312364 -7.7601848e-07 -1.6094751e-06 -1.3334317e-06 6.1485135e-07 -0.0065312364 0 8250400 -0.0065312375 -0.0065312375 -7.5250034e-07 -1.5586562e-06 -1.2914172e-06 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0 8259500 -0.0065313049 -0.0065313049 -5.7796596e-08 1.1658148e-08 5.2663268e-09 -1.9031426e-07 -0.0065313049 0 8259600 -0.0065313055 -0.0065313055 -5.615646e-08 1.5320299e-08 8.2930147e-09 -1.9208269e-07 -0.0065313055 0 8259700 -0.0065313062 -0.0065313062 -5.4556104e-08 1.8887551e-08 1.1241447e-08 -1.9379731e-07 -0.0065313062 0 8259800 -0.0065313068 -0.0065313068 -5.2994444e-08 2.2362485e-08 1.4113769e-08 -1.9545959e-07 -0.0065313068 0 8259895 -0.0065313073 -0.0065313073 -5.1545745e-08 2.5580459e-08 1.6773866e-08 -1.9699156e-07 -0.0065313073 0 Loop time of 43.7649 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653123086363 -0.00653130732536 -0.00653130733138 Force two-norm initial, final = 1.10529e-05 2.45354e-06 Force max component initial, final = 1.00471e-05 4.36118e-07 Final line search alpha, max atom move = 1 4.36118e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.38 Output | 0.0034335 | 0.0034335 | 0.0034335 | 0.0 | 0.01 Modify | 0.031288 | 0.031288 | 0.031288 | 0.0 | 0.07 Other | | 3.172 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8259895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8259895 -0.0065327214 -0.0065327214 -0.0021410812 0.0010108597 -0.00020513797 -0.0072289653 -0.0065327214 0 8259900 -0.0065327228 -0.0065327228 -0.0010495227 0.0011276234 0.0002222148 -0.0044984063 -0.0065327228 0 8260000 -0.0065327257 -0.0065327257 -1.6032431e-06 -1.2317515e-06 -3.3631604e-06 -2.1481753e-07 -0.0065327257 0 8260100 -0.0065327277 -0.0065327277 -1.5523844e-06 -3.1016828e-06 -2.7499942e-06 1.1945239e-06 -0.0065327277 0 8260200 -0.0065327295 -0.0065327295 -1.5077268e-06 -3.0229135e-06 -2.6737448e-06 1.1734779e-06 -0.0065327295 0 8260300 -0.0065327313 -0.0065327313 -1.4646041e-06 -2.942755e-06 -2.6027181e-06 1.151661e-06 -0.0065327313 0 8260400 -0.006532733 -0.006532733 -1.4229529e-06 -2.8648553e-06 -2.5337195e-06 1.1297159e-06 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-0.0065327975 0 8269500 -0.0065327979 -0.0065327979 -1.7201793e-07 -2.9735187e-07 -2.6410966e-07 4.5407748e-08 -0.0065327979 0 8269600 -0.0065327983 -0.0065327983 -1.6879633e-07 -2.90256e-07 -2.5784706e-07 4.171406e-08 -0.0065327983 0 8269700 -0.0065327987 -0.0065327987 -1.6564674e-07 -2.8331949e-07 -2.5172513e-07 3.8104396e-08 -0.0065327987 0 8269800 -0.0065327992 -0.0065327992 -1.6256726e-07 -2.7653823e-07 -2.4574025e-07 3.4576697e-08 -0.0065327992 0 8269895 -0.0065327996 -0.0065327996 -1.5970501e-07 -2.702362e-07 -2.4017833e-07 3.1299504e-08 -0.0065327996 0 Loop time of 43.8222 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653272140094 -0.00653279954669 -0.00653279955087 Force two-norm initial, final = 1.98794e-05 2.04467e-06 Force max component initial, final = 1.91569e-05 3.65956e-07 Final line search alpha, max atom move = 1 3.65956e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.427 | 39.427 | 39.427 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1216 | 1.1216 | 1.1216 | 0.0 | 2.56 Output | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 0.01 Modify | 0.088246 | 0.088246 | 0.088246 | 0.0 | 0.20 Other | | 3.182 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8269895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8269895 -0.0065350584 -0.0065350584 -0.0034007977 0.00081832814 -0.00057204821 -0.010448673 -0.0065350584 0 8269900 -0.0065350612 -0.0065350612 -0.0016663734 0.0012437876 0.00020622142 -0.0064491291 -0.0065350612 0 8270000 -0.0065350666 -0.0065350666 -2.3710187e-06 -1.8085829e-06 -4.6114518e-06 -6.9302123e-07 -0.0065350666 0 8270100 -0.00653507 -0.00653507 -2.2984778e-06 -4.1565357e-06 -4.0585198e-06 1.3196221e-06 -0.00653507 0 8270200 -0.0065350732 -0.0065350732 -2.2344223e-06 -4.0604794e-06 -3.9568196e-06 1.3140323e-06 -0.0065350732 0 8270300 -0.0065350763 -0.0065350763 -2.1725815e-06 -3.9626762e-06 -3.8613306e-06 1.3062624e-06 -0.0065350763 0 8270400 -0.0065350792 -0.0065350792 -2.1128621e-06 -3.8674713e-06 -3.768405e-06 1.29729e-06 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10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90208 | 0.90208 | 0.90208 | 0.0 | 2.06 Output | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 0.01 Modify | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.24 Other | | 3.216 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8279895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8279895 -0.0065375672 -0.0065375672 -0.0035986568 0.0015643516 -0.00033857629 -0.012021746 -0.0065375672 0 8279900 -0.006537571 -0.006537571 -0.001764176 0.0018075586 0.00038447427 -0.007484561 -0.006537571 0 8280000 -0.0065375789 -0.0065375789 -2.9766838e-06 -1.4491768e-06 -6.0603973e-06 -1.4204772e-06 -0.0065375789 0 8280100 -0.0065375839 -0.0065375839 -2.8878189e-06 -4.5833267e-06 -5.1373198e-06 1.0571898e-06 -0.0065375839 0 8280200 -0.0065375888 -0.0065375888 -2.8086977e-06 -4.4849897e-06 -5.0155722e-06 1.0744687e-06 -0.0065375888 0 8280300 -0.0065375934 -0.0065375934 -2.732334e-06 -4.3832082e-06 -4.9018621e-06 1.0880684e-06 -0.0065375934 0 8280400 -0.0065375979 -0.0065375979 -2.6586094e-06 -4.2840229e-06 -4.7910644e-06 1.0992591e-06 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-0.0065377248 -0.0065377248 -4.1814886e-07 -7.5290914e-07 -8.388641e-07 3.3732668e-07 -0.0065377248 0 8289600 -0.0065377252 -0.0065377252 -4.1192028e-07 -7.4157749e-07 -8.2619117e-07 3.3200782e-07 -0.0065377252 0 8289700 -0.0065377257 -0.0065377257 -4.0582068e-07 -7.3047454e-07 -8.1377464e-07 3.2678714e-07 -0.0065377257 0 8289800 -0.0065377261 -0.0065377261 -3.9984677e-07 -7.1959478e-07 -8.0160834e-07 3.2166279e-07 -0.0065377261 0 8289895 -0.0065377265 -0.0065377265 -3.9428508e-07 -7.0946085e-07 -7.9027662e-07 3.1688224e-07 -0.0065377265 0 Loop time of 43.8393 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653756717488 -0.00653772651333 -0.00653772651763 Force two-norm initial, final = 3.296e-05 2.07388e-06 Force max component initial, final = 3.18435e-05 3.93969e-07 Final line search alpha, max atom move = 1 3.93969e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0393 | 1.0393 | 1.0393 | 0.0 | 2.37 Output | 0.040134 | 0.040134 | 0.040134 | 0.0 | 0.09 Modify | 0.051657 | 0.051657 | 0.051657 | 0.0 | 0.12 Other | | 3.168 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8289895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289895 -0.0065405493 -0.0065405493 -0.0042012527 0.0017447193 -0.00035613062 -0.013992347 -0.0065405493 0 8289900 -0.0065405545 -0.0065405545 -0.0020592509 0.0020568917 0.00048080343 -0.0087154478 -0.0065405545 0 8290000 -0.0065405656 -0.0065405656 -3.5436038e-06 -9.5910186e-07 -7.1991432e-06 -2.4725663e-06 -0.0065405656 0 8290100 -0.0065405728 -0.0065405728 -3.4398391e-06 -4.5953625e-06 -6.2197807e-06 4.95626e-07 -0.0065405728 0 8290200 -0.0065405797 -0.0065405797 -3.3469584e-06 -4.5026325e-06 -6.0805837e-06 5.4234092e-07 -0.0065405797 0 8290300 -0.0065405864 -0.0065405864 -3.2573324e-06 -4.4053803e-06 -5.9503221e-06 5.8370522e-07 -0.0065405864 0 8290400 -0.0065405928 -0.0065405928 -3.17082e-06 -4.3105308e-06 -5.8232338e-06 6.2130478e-07 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-0.006540774 0 8298600 -0.0065407747 -0.0065407747 -6.108882e-07 -9.6003205e-07 -1.2938931e-06 4.2126055e-07 -0.0065407747 0 8298700 -0.0065407755 -0.0065407755 -6.0184483e-07 -9.4604178e-07 -1.274917e-06 4.154243e-07 -0.0065407755 0 8298800 -0.0065407763 -0.0065407763 -5.9299242e-07 -9.3233431e-07 -1.2563257e-06 4.0968278e-07 -0.0065407763 0 8298900 -0.006540777 -0.006540777 -5.8432601e-07 -9.1890291e-07 -1.2381101e-06 4.0403498e-07 -0.006540777 0 8299000 -0.0065407777 -0.0065407777 -5.7584077e-07 -9.05741e-07 -1.2202612e-06 3.9847988e-07 -0.0065407777 0 8299100 -0.0065407785 -0.0065407785 -5.6753203e-07 -8.9284219e-07 -1.2027703e-06 3.9301641e-07 -0.0065407785 0 8299200 -0.0065407792 -0.0065407792 -5.5939526e-07 -8.8020024e-07 -1.185629e-06 3.8764346e-07 -0.0065407792 0 8299300 -0.0065407799 -0.0065407799 -5.5142605e-07 -8.6780909e-07 -1.168829e-06 3.8235992e-07 -0.0065407799 0 8299400 -0.0065407806 -0.0065407806 -5.4362013e-07 -8.5566282e-07 -1.1523622e-06 3.7716464e-07 -0.0065407806 0 8299500 -0.0065407813 -0.0065407813 -5.3597335e-07 -8.4375565e-07 -1.1362208e-06 3.7205643e-07 -0.0065407813 0 8299600 -0.0065407819 -0.0065407819 -5.284817e-07 -8.32082e-07 -1.1203972e-06 3.6703412e-07 -0.0065407819 0 8299700 -0.0065407826 -0.0065407826 -5.2114125e-07 -8.2063634e-07 -1.1048839e-06 3.6209647e-07 -0.0065407826 0 8299800 -0.0065407833 -0.0065407833 -5.1394822e-07 -8.0941336e-07 -1.0896736e-06 3.572423e-07 -0.0065407833 0 8299895 -0.0065407839 -0.0065407839 -5.0724803e-07 -7.9895307e-07 -1.0754981e-06 3.5270703e-07 -0.0065407839 0 Loop time of 43.9176 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654054933384 -0.00654078386232 -0.00654078386875 Force two-norm initial, final = 3.8371e-05 2.53555e-06 Force max component initial, final = 3.70518e-05 5.77945e-07 Final line search alpha, max atom move = 1 5.77945e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.591 | 39.591 | 39.591 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1409 | 1.1409 | 1.1409 | 0.0 | 2.60 Output | 0.0033274 | 0.0033274 | 0.0033274 | 0.0 | 0.01 Modify | 0.072066 | 0.072066 | 0.072066 | 0.0 | 0.16 Other | | 3.11 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8299895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8299895 -0.0065438651 -0.0065438651 -0.0045373222 0.0019570455 -5.0835766e-05 -0.015518176 -0.0065438651 0 8299900 -0.0065438715 -0.0065438715 -0.0022236727 0.0022694722 0.00075555217 -0.0096960424 -0.0065438715 0 8300000 -0.0065438858 -0.0065438858 -3.9655444e-06 -2.2998438e-07 -7.9428166e-06 -3.7238321e-06 -0.0065438858 0 8300100 -0.0065438953 -0.0065438953 -3.8516453e-06 -4.0826842e-06 -7.1733274e-06 -2.9892422e-07 -0.0065438953 0 8300200 -0.0065439045 -0.0065439045 -3.7491471e-06 -4.0043655e-06 -7.021576e-06 -2.2149968e-07 -0.0065439045 0 8300300 -0.0065439133 -0.0065439133 -3.6502524e-06 -3.9210307e-06 -6.8787805e-06 -1.509459e-07 -0.0065439133 0 8300400 -0.0065439218 -0.0065439218 -3.5548039e-06 -3.8397323e-06 -6.7392962e-06 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-0.0065442439 0 8309500 -0.0065443029 -0.0065443029 -1.6419164e-06 2.692595e-06 -1.0669463e-05 3.0511192e-06 -0.0065443029 0 8309600 -0.0065443039 -0.0065443039 -6.4702195e-07 -8.0966828e-07 -1.4686927e-06 3.3729509e-07 -0.0065443039 0 8309700 -0.006544305 -0.006544305 -6.3838427e-07 -8.1542523e-07 -1.4314642e-06 3.3173666e-07 -0.006544305 0 8309800 -0.006544306 -0.006544306 -6.2992072e-07 -8.0483479e-07 -1.4125122e-06 3.2758484e-07 -0.006544306 0 8309895 -0.006544307 -0.006544307 -6.220361e-07 -7.9491753e-07 -1.3948898e-06 3.2369902e-07 -0.006544307 0 Loop time of 43.8118 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654386506307 -0.00654430694518 -0.0065443069552 Force two-norm initial, final = 4.26093e-05 3.1665e-06 Force max component initial, final = 4.10773e-05 7.55619e-07 Final line search alpha, max atom move = 1 7.55619e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2467 | 1.2467 | 1.2467 | 0.0 | 2.85 Output | 0.076723 | 0.076723 | 0.076723 | 0.0 | 0.18 Modify | 0.084261 | 0.084261 | 0.084261 | 0.0 | 0.19 Other | | 3.07 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8309895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8309895 -0.0065478229 -0.0065478229 -0.0051130092 0.0022863147 -0.00039256487 -0.017232777 -0.0065478229 0 8309900 -0.0065478308 -0.0065478308 -0.0025045324 0.0026353428 0.00061240131 -0.010761341 -0.0065478308 0 8310000 -0.0065478489 -0.0065478489 -4.280863e-06 1.8024941e-06 -9.481247e-06 -5.1638363e-06 -0.0065478489 0 8310100 -0.006547861 -0.006547861 -4.1601407e-06 -3.0886644e-06 -8.1278191e-06 -1.2639388e-06 -0.006547861 0 8310200 -0.0065478726 -0.0065478726 -4.0510546e-06 -3.0343795e-06 -7.962896e-06 -1.1558883e-06 -0.0065478726 0 8310300 -0.0065478839 -0.0065478839 -3.9458117e-06 -2.9722409e-06 -7.8090643e-06 -1.0561301e-06 -0.0065478839 0 8310400 -0.0065478947 -0.0065478947 -3.8442436e-06 -2.9116614e-06 -7.6586293e-06 -9.6243994e-07 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-0.0065482563 -0.0065482563 -7.3851959e-07 -6.6303853e-07 -1.7550954e-06 2.0257515e-07 -0.0065482563 0 8319600 -0.0065482578 -0.0065482578 -7.2933769e-07 -6.5496251e-07 -1.7332625e-06 2.0021191e-07 -0.0065482578 0 8319700 -0.0065482594 -0.0065482594 -7.2033208e-07 -6.4703477e-07 -1.7118342e-06 1.9787276e-07 -0.0065482594 0 8319800 -0.0065482609 -0.0065482609 -7.1149845e-07 -6.3925204e-07 -1.6908018e-06 1.9555845e-07 -0.0065482609 0 8319895 -0.0065482623 -0.0065482623 -7.0326195e-07 -6.319898e-07 -1.6711795e-06 1.9338347e-07 -0.0065482623 0 Loop time of 43.9613 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654782294538 -0.00654826230781 -0.00654826232273 Force two-norm initial, final = 4.73759e-05 3.86253e-06 Force max component initial, final = 4.55972e-05 9.37051e-07 Final line search alpha, max atom move = 1 9.37051e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.506 | 39.506 | 39.506 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2118 | 1.2118 | 1.2118 | 0.0 | 2.76 Output | 0.023723 | 0.023723 | 0.023723 | 0.0 | 0.05 Modify | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.07 Other | | 3.189 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8319895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8319895 -0.0065519644 -0.0065519644 -0.0053089381 0.0015319352 -0.00015577007 -0.017302979 -0.0065519644 0 8319900 -0.0065519724 -0.0065519724 -0.0025978204 0.0021376436 0.00084582833 -0.010776933 -0.0065519724 0 8320000 -0.0065519922 -0.0065519922 -4.2963211e-06 2.3170667e-06 -9.1262392e-06 -6.0797909e-06 -0.0065519922 0 8320100 -0.0065520061 -0.0065520061 -4.1768993e-06 -1.685491e-06 -8.7152069e-06 -2.1300001e-06 -0.0065520061 0 8320200 -0.0065520196 -0.0065520196 -4.068083e-06 -1.6554214e-06 -8.547254e-06 -2.0015735e-06 -0.0065520196 0 8320300 -0.0065520326 -0.0065520326 -3.9631429e-06 -1.6194953e-06 -8.3878574e-06 -1.8820761e-06 -0.0065520326 0 8320400 -0.0065520452 -0.0065520452 -3.8619082e-06 -1.5846261e-06 -8.2318613e-06 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-7.9371696e-07 -3.8244538e-07 -2.0131753e-06 1.4469838e-08 -0.0065524868 0 8329500 -0.006552489 -0.006552489 -7.8436626e-07 -3.7814389e-07 -1.9889815e-06 1.4026588e-08 -0.006552489 0 8329600 -0.006552491 -0.006552491 -7.7519215e-07 -3.7391892e-07 -1.9652293e-06 1.357179e-08 -0.006552491 0 8329700 -0.0065524931 -0.0065524931 -7.6619027e-07 -3.6976877e-07 -1.9419092e-06 1.3107179e-08 -0.0065524931 0 8329800 -0.0065524951 -0.0065524951 -7.5735641e-07 -3.6569175e-07 -1.9190119e-06 1.2634369e-08 -0.0065524951 0 8329895 -0.006552497 -0.006552497 -7.4911614e-07 -3.6188484e-07 -1.8976426e-06 1.217898e-08 -0.006552497 0 Loop time of 43.9903 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655196443979 -0.00655249702543 -0.0065524970455 Force two-norm initial, final = 4.75122e-05 4.47997e-06 Force max component initial, final = 4.57625e-05 1.07616e-06 Final line search alpha, max atom move = 1 1.07616e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.043 | 1.043 | 1.043 | 0.0 | 2.37 Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.01 Modify | 0.043364 | 0.043364 | 0.043364 | 0.0 | 0.10 Other | | 3.204 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8329895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8329895 -0.0065562127 -0.0065562127 -0.0052505229 0.001161461 8.6123937e-05 -0.016999154 -0.0065562127 0 8329900 -0.0065562204 -0.0065562204 -0.0025667461 0.0018634997 0.0010218204 -0.010585559 -0.0065562204 0 8330000 -0.0065562408 -0.0065562408 -4.0132092e-06 3.3854819e-06 -8.7128212e-06 -6.7122882e-06 -0.0065562408 0 8330100 -0.0065562556 -0.0065562556 -3.9035395e-06 -8.9217905e-08 -8.8549861e-06 -2.7664144e-06 -0.0065562556 0 8330200 -0.0065562699 -0.0065562699 -3.8028476e-06 -8.6469312e-08 -8.6903468e-06 -2.6317265e-06 -0.0065562699 0 8330300 -0.0065562838 -0.0065562838 -3.7057811e-06 -7.8799234e-08 -8.5326581e-06 -2.5058859e-06 -0.0065562838 0 8330400 -0.0065562972 -0.0065562972 -3.6121795e-06 -7.1652814e-08 -8.3782628e-06 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-0.0065567969 -7.9157689e-07 -1.6598036e-08 -2.1440964e-06 -2.1403626e-07 -0.0065567969 0 8339500 -0.0065567995 -0.0065567995 -7.8289592e-07 -1.6850985e-08 -2.1193361e-06 -2.1250066e-07 -0.0065567995 0 8339600 -0.006556802 -0.006556802 -7.7437457e-07 -1.709665e-08 -2.0950204e-06 -2.1100665e-07 -0.006556802 0 8339700 -0.0065568046 -0.0065568046 -7.6600891e-07 -1.7335091e-08 -2.0711398e-06 -2.0955188e-07 -0.0065568046 0 8339800 -0.0065568071 -0.0065568071 -7.5779514e-07 -1.75664e-08 -2.0476848e-06 -2.0813418e-07 -0.0065568071 0 8339895 -0.0065568095 -0.0065568095 -7.5012936e-07 -1.7779586e-08 -2.0257887e-06 -2.0681978e-07 -0.0065568095 0 Loop time of 43.9551 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655621273494 -0.00655680945109 -0.00655680947592 Force two-norm initial, final = 4.67307e-05 4.98232e-06 Force max component initial, final = 4.49382e-05 1.17784e-06 Final line search alpha, max atom move = 1 1.17784e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.37 Output | 0.040159 | 0.040159 | 0.040159 | 0.0 | 0.09 Modify | 0.010794 | 0.010794 | 0.010794 | 0.0 | 0.02 Other | | 3.127 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8339895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8339895 -0.0065603046 -0.0065603046 -0.004868229 0.00058093982 0.00045191898 -0.015637546 -0.0065603046 0 8339900 -0.0065603112 -0.0065603112 -0.0023770724 0.0013700007 0.0012312928 -0.0097325106 -0.0065603112 0 8340000 -0.00656033 -0.00656033 -3.4168574e-06 3.7427508e-06 -7.3759799e-06 -6.6173429e-06 -0.00656033 0 8340100 -0.00656046 -0.00656046 -3.4527798e-06 4.6302576e-06 -9.1475725e-06 -5.8410245e-06 -0.00656046 0 8340200 -0.0065604738 -0.0065604738 -3.2633619e-06 1.312345e-06 -8.2370609e-06 -2.8653699e-06 -0.0065604738 0 8340300 -0.0065604871 -0.0065604871 -3.1816514e-06 1.2886715e-06 -8.0852748e-06 -2.7483508e-06 -0.0065604871 0 8340400 -0.0065606159 -0.0065606159 -7.0619237e-05 3.5562482e-06 -6.0849255e-05 -0.0001545647 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1.23674e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.536 | 39.536 | 39.536 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1244 | 1.1244 | 1.1244 | 0.0 | 2.55 Output | 0.023795 | 0.023795 | 0.023795 | 0.0 | 0.05 Modify | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.25 Other | | 3.252 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8349895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8349895 -0.0065641499 -0.0065641499 -0.004122016 -0.00020927825 0.00093713662 -0.013093906 -0.0065641499 0 8349900 -0.0065641546 -0.0065641546 -0.0020100274 0.00064733021 0.0014624628 -0.0081398751 -0.0065641546 0 8350000 -0.0065641697 -0.0065641697 -2.5862684e-06 2.888542e-06 -5.0177624e-06 -5.6295849e-06 -0.0065641697 0 8350100 -0.0065641813 -0.0065641813 -2.5212426e-06 2.0860457e-06 -7.0612923e-06 -2.5884812e-06 -0.0065641813 0 8350200 -0.0065641927 -0.0065641927 -2.4599604e-06 2.0545322e-06 -6.9376881e-06 -2.4967253e-06 -0.0065641927 0 8350300 -0.0065642037 -0.0065642037 -2.4009264e-06 2.0223544e-06 -6.8143816e-06 -2.4107519e-06 -0.0065642037 0 8350400 -0.0065642144 -0.0065642144 -2.344042e-06 1.9905429e-06 -6.6937028e-06 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1.19436e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.516 | 39.516 | 39.516 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1501 | 1.1501 | 1.1501 | 0.0 | 2.62 Output | 0.023741 | 0.023741 | 0.023741 | 0.0 | 0.05 Modify | 0.06784 | 0.06784 | 0.06784 | 0.0 | 0.15 Other | | 3.129 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8359895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8359895 -0.0065668476 -0.0065668476 -0.0029390603 -0.0011731898 0.0015693138 -0.009213305 -0.0065668476 0 8359900 -0.0065668501 -0.0065668501 -0.0014312481 -0.00029581522 0.0017189253 -0.0057168543 -0.0065668501 0 8360000 -0.0065668596 -0.0065668596 -1.6365812e-06 4.4109377e-07 -1.5749397e-06 -3.7758976e-06 -0.0065668596 0 8360100 -0.0065668674 -0.0065668674 -1.6011082e-06 1.8612803e-06 -4.9560771e-06 -1.7085279e-06 -0.0065668674 0 8360200 -0.006566875 -0.006566875 -1.5662344e-06 1.8358095e-06 -4.8747562e-06 -1.6597564e-06 -0.006566875 0 8360300 -0.0065668824 -0.0065668824 -1.5326146e-06 1.804685e-06 -4.7884506e-06 -1.6140782e-06 -0.0065668824 0 8360400 -0.0065668896 -0.0065668896 -1.5001981e-06 1.7740645e-06 -4.7040584e-06 -1.5706005e-06 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-0.0065672502 -0.0065672502 -4.8576789e-07 4.7250164e-07 -1.3754631e-06 -5.5434226e-07 -0.0065672502 0 8369600 -0.0065672527 -0.0065672527 -4.8219385e-07 4.6740217e-07 -1.3625082e-06 -5.5147549e-07 -0.0065672527 0 8369700 -0.0065672552 -0.0065672552 -4.7867322e-07 4.6239513e-07 -1.3497746e-06 -5.4864021e-07 -0.0065672552 0 8369800 -0.0065672577 -0.0065672577 -4.7520477e-07 4.5747851e-07 -1.3372573e-06 -5.4583556e-07 -0.0065672577 0 8369895 -0.0065672601 -0.0065672601 -4.7195698e-07 4.528897e-07 -1.3255619e-06 -5.4319874e-07 -0.0065672601 0 Loop time of 44.1507 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656684756068 -0.00656726004691 -0.00656726007164 Force two-norm initial, final = 2.64401e-05 4.97344e-06 Force max component initial, final = 2.43262e-05 1.06046e-06 Final line search alpha, max atom move = 1 1.06046e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.856 | 39.856 | 39.856 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1341 | 1.1341 | 1.1341 | 0.0 | 2.57 Output | 0.0034997 | 0.0034997 | 0.0034997 | 0.0 | 0.01 Modify | 0.051705 | 0.051705 | 0.051705 | 0.0 | 0.12 Other | | 3.105 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8369895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8369895 -0.0065682865 -0.0065682865 -0.0014181647 -0.0022033643 0.0022671871 -0.0043183168 -0.0065682865 0 8369900 -0.0065682874 -0.0065682874 -0.00068983155 -0.0013593836 0.0019570569 -0.0026671679 -0.0065682874 0 8370000 -0.006568292 -0.006568292 -8.1624094e-07 -3.0946539e-06 2.2939223e-06 -1.6479912e-06 -0.006568292 0 8370100 -0.0065682959 -0.0065682959 -8.0608742e-07 8.7372813e-07 -2.5005778e-06 -7.9141261e-07 -0.0065682959 0 8370200 -0.0065682998 -0.0065682998 -7.9344938e-07 8.7002944e-07 -2.4708647e-06 -7.7951289e-07 -0.0065682998 0 8370300 -0.0065683036 -0.0065683036 -7.8119958e-07 8.5471297e-07 -2.4300815e-06 -7.6823019e-07 -0.0065683036 0 8370400 -0.0065683073 -0.0065683073 -7.6933115e-07 8.3968408e-07 -2.3902141e-06 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-4.3756027e-07 -0.0065685371 0 8379500 -0.006568539 -0.006568539 -3.3988852e-07 2.426685e-07 -8.2648256e-07 -4.3585149e-07 -0.006568539 0 8379600 -0.0065685408 -0.0065685408 -3.3797233e-07 2.4039834e-07 -8.2016259e-07 -4.3415272e-07 -0.0065685408 0 8379700 -0.0065685427 -0.0065685427 -3.3607929e-07 2.3816808e-07 -8.1394211e-07 -4.3246383e-07 -0.0065685427 0 8379800 -0.0065685446 -0.0065685446 -3.3420892e-07 2.3597683e-07 -8.0781894e-07 -4.3078466e-07 -0.0065685446 0 8379895 -0.0065685464 -0.0065685464 -3.3245267e-07 2.339305e-07 -8.0209016e-07 -4.2919836e-07 -0.0065685464 0 Loop time of 44.1055 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065682864559 -0.00656854635047 -0.00656854636907 Force two-norm initial, final = 1.54856e-05 4.31339e-06 Force max component initial, final = 1.1399e-05 8.36733e-07 Final line search alpha, max atom move = 1 8.36733e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.944 | 39.944 | 39.944 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0444 | 1.0444 | 1.0444 | 0.0 | 2.37 Output | 0.0034206 | 0.0034206 | 0.0034206 | 0.0 | 0.01 Modify | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.25 Other | | 3.005 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8379895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8379895 -0.0065683189 -0.0065683189 0.00024672348 -0.0031452864 0.002920365 0.00096509192 -0.0065683189 0 8379900 -0.0065683195 -0.0065683195 0.00011962541 -0.0023869666 0.0021301679 0.00061567497 -0.0065683195 0 8380000 -0.0065683219 -0.0065683219 -2.7520806e-07 -6.4147326e-06 5.6602357e-06 -7.1127279e-08 -0.0065683219 0 8380100 -0.0065683236 -0.0065683236 -2.79592e-07 -2.1977251e-08 -3.717994e-07 -4.4499935e-07 -0.0065683236 0 8380200 -0.0065683253 -0.0065683253 -2.7882877e-07 -3.7974008e-09 -3.9001833e-07 -4.4267057e-07 -0.0065683253 0 8380300 -0.0065683271 -0.0065683271 -2.7804815e-07 -2.9503908e-09 -3.913455e-07 -4.3984856e-07 -0.0065683271 0 8380400 -0.0065683288 -0.0065683288 -2.7726402e-07 -2.1792004e-09 -3.9253706e-07 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-0.0065684587 0 8389500 -0.0065684599 -0.0065684599 -2.067831e-07 1.5745502e-08 -3.4656088e-07 -2.8953391e-07 -0.0065684599 0 8389600 -0.0065684611 -0.0065684611 -2.0611145e-07 1.572969e-08 -3.4556384e-07 -2.8850019e-07 -0.0065684611 0 8389700 -0.0065684623 -0.0065684623 -2.0544273e-07 1.57128e-08 -3.4456765e-07 -2.8747335e-07 -0.0065684623 0 8389800 -0.0065684635 -0.0065684635 -2.0477696e-07 1.5694881e-08 -3.4357244e-07 -2.8645332e-07 -0.0065684635 0 8389895 -0.0065684647 -0.0065684647 -2.0414719e-07 1.5676933e-08 -3.4262801e-07 -2.854905e-07 -0.0065684647 0 Loop time of 44.0503 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656831887471 -0.00656846465997 -0.00656846467199 Force two-norm initial, final = 1.23438e-05 3.46681e-06 Force max component initial, final = 8.30158e-06 6.70357e-07 Final line search alpha, max atom move = 1 6.70357e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.913 | 39.913 | 39.913 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0195 | 1.0195 | 1.0195 | 0.0 | 2.31 Output | 0.0033941 | 0.0033941 | 0.0033941 | 0.0 | 0.01 Modify | 0.031253 | 0.031253 | 0.031253 | 0.0 | 0.07 Other | | 3.083 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8389895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8389895 -0.0065668435 -0.0065668435 0.0021300768 -0.0035644219 0.0035561365 0.0063985157 -0.0065668435 0 8389900 -0.0065668453 -0.0065668453 0.0010337959 -0.0030790366 0.0022293299 0.0039510943 -0.0065668453 0 8390000 -0.0065668487 -0.0065668487 8.6860952e-09 -7.9902375e-06 7.5739333e-06 4.4236245e-07 -0.0065668487 0 8390100 -0.0065668506 -0.0065668506 1.3948476e-09 1.2943606e-07 8.99101e-07 -1.0243525e-06 -0.0065668506 0 8390200 -0.0065668525 -0.0065668525 1.1294243e-09 1.4543173e-07 8.5146298e-07 -9.9350643e-07 -0.0065668525 0 8390300 -0.0065668542 -0.0065668542 7.0387156e-10 1.4065906e-07 8.2457561e-07 -9.6312305e-07 -0.0065668542 0 8390400 -0.006566856 -0.006566856 1.2014094e-10 1.3592671e-07 7.9851496e-07 -9.3408124e-07 -0.006566856 0 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-0.0065669353 0 8398700 -0.006566936 -0.006566936 -8.8213499e-08 -2.8091317e-08 -1.3480674e-08 -2.230685e-07 -0.006566936 0 8398800 -0.0065669367 -0.0065669367 -8.8553414e-08 -2.8595367e-08 -1.5922661e-08 -2.2114221e-07 -0.0065669367 0 8398900 -0.0065669374 -0.0065669374 -8.888069e-08 -2.9084831e-08 -1.8299313e-08 -2.1925793e-07 -0.0065669374 0 8399000 -0.0065669381 -0.0065669381 -8.919562e-08 -2.9560099e-08 -2.0612385e-08 -2.1741438e-07 -0.0065669381 0 8399100 -0.0065669388 -0.0065669388 -8.9498512e-08 -3.002155e-08 -2.2863635e-08 -2.1561035e-07 -0.0065669388 0 8399200 -0.0065669395 -0.0065669395 -8.9789643e-08 -3.0469542e-08 -2.5054713e-08 -2.1384467e-07 -0.0065669395 0 8399300 -0.0065669402 -0.0065669402 -9.0069307e-08 -3.0904447e-08 -2.7187277e-08 -2.121162e-07 -0.0065669402 0 8399400 -0.0065669409 -0.0065669409 -9.0337769e-08 -3.1326608e-08 -2.9262873e-08 -2.1042382e-07 -0.0065669409 0 8399500 -0.0065669416 -0.0065669416 -9.0595315e-08 -3.1736355e-08 -3.1283072e-08 -2.0876652e-07 -0.0065669416 0 8399600 -0.0065669423 -0.0065669423 -9.0842205e-08 -3.213402e-08 -3.3249364e-08 -2.0714323e-07 -0.0065669423 0 8399700 -0.006566943 -0.006566943 -9.1078706e-08 -3.2519931e-08 -3.516319e-08 -2.05553e-07 -0.006566943 0 8399800 -0.0065669436 -0.0065669436 -9.130508e-08 -3.2894403e-08 -3.7025972e-08 -2.0399486e-07 -0.0065669436 0 8399895 -0.0065669443 -0.0065669443 -9.151096e-08 -3.3239811e-08 -3.8749565e-08 -2.025435e-07 -0.0065669443 0 Loop time of 44.0667 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656684350203 -0.00656694428251 -0.00656694428932 Force two-norm initial, final = 2.19474e-05 2.61006e-06 Force max component initial, final = 1.6888e-05 5.07298e-07 Final line search alpha, max atom move = 1 5.07298e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.681 | 39.681 | 39.681 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1548 | 1.1548 | 1.1548 | 0.0 | 2.62 Output | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.05 Modify | 0.07216 | 0.07216 | 0.07216 | 0.0 | 0.16 Other | | 3.135 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8399895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8399895 -0.0065646949 -0.0065646949 0.0029405245 -0.0042070459 0.0036107495 0.0094178697 -0.0065646949 0 8399900 -0.006564698 -0.006564698 0.0014270121 -0.0036938191 0.0021300578 0.0058447977 -0.006564698 0 8400000 -0.0065647043 -0.0065647043 1.6240025e-07 -7.5217451e-06 8.2120988e-06 -2.0315295e-07 -0.0065647043 0 8400100 -0.0065647077 -0.0065647077 1.5819312e-07 1.5588939e-06 1.1407424e-06 -2.2250569e-06 -0.0065647077 0 8400200 -0.0065647111 -0.0065647111 1.6153025e-07 1.538049e-06 1.0885952e-06 -2.1420534e-06 -0.0065647111 0 8400300 -0.0065647142 -0.0065647142 1.6423042e-07 1.495541e-06 1.0592145e-06 -2.0620643e-06 -0.0065647142 0 8400400 -0.0065647172 -0.0065647172 1.6633549e-07 1.4541944e-06 1.0306835e-06 -1.9858715e-06 -0.0065647172 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-2.548991e-07 -0.0065648023 0 8408800 -0.0065648028 -0.0065648028 3.7166532e-09 1.5432063e-07 1.078189e-07 -2.5098957e-07 -0.0065648028 0 8408900 -0.0065648032 -0.0065648032 2.6537004e-09 1.5027098e-07 1.0486855e-07 -2.4717843e-07 -0.0065648032 0 8409000 -0.0065648037 -0.0065648037 1.6149766e-09 1.4631881e-07 1.0198872e-07 -2.434626e-07 -0.0065648037 0 8409100 -0.0065648041 -0.0065648041 5.9994297e-10 1.4246142e-07 9.9177515e-08 -2.3983911e-07 -0.0065648041 0 8409200 -0.0065648045 -0.0065648045 -3.9191931e-10 1.3869626e-07 9.6433078e-08 -2.363051e-07 -0.0065648045 0 8409300 -0.006564805 -0.006564805 -1.3611192e-09 1.3502081e-07 9.3753636e-08 -2.3285781e-07 -0.006564805 0 8409400 -0.0065648054 -0.0065648054 -2.3081628e-09 1.3143266e-07 9.1137417e-08 -2.2949456e-07 -0.0065648054 0 8409500 -0.0065648059 -0.0065648059 -3.2335486e-09 1.2792943e-07 8.8582748e-08 -2.2621282e-07 -0.0065648059 0 8409600 -0.0065648063 -0.0065648063 -4.1377564e-09 1.2450885e-07 8.6087991e-08 -2.2301011e-07 -0.0065648063 0 8409700 -0.0065648067 -0.0065648067 -5.0212718e-09 1.2116868e-07 8.3651539e-08 -2.1988404e-07 -0.0065648067 0 8409800 -0.0065648071 -0.0065648071 -5.8845449e-09 1.179068e-07 8.1271857e-08 -2.1683229e-07 -0.0065648071 0 8409895 -0.0065648075 -0.0065648075 -6.6863461e-09 1.1487858e-07 7.9062363e-08 -2.1399998e-07 -0.0065648075 0 Loop time of 44.0867 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065646949146 -0.00656480752407 -0.00656480752827 Force two-norm initial, final = 2.94966e-05 2.04847e-06 Force max component initial, final = 2.48602e-05 3.81455e-07 Final line search alpha, max atom move = 1 3.81455e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.781 | 39.781 | 39.781 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2532 | 1.2532 | 1.2532 | 0.0 | 2.84 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.047577 | 0.047577 | 0.047577 | 0.0 | 0.11 Other | | 2.981 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8409895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8409895 -0.0065621304 -0.0065621304 0.0035343927 -0.0045697555 0.003650144 0.01152279 -0.0065621304 0 8409900 -0.0065621347 -0.0065621347 0.0017154512 -0.0040614501 0.0020532795 0.0071545242 -0.0065621347 0 8410000 -0.0065621435 -0.0065621435 3.2260663e-07 -5.8611797e-06 7.9961483e-06 -1.1671486e-06 -0.0065621435 0 8410100 -0.0065621486 -0.0065621486 3.1992545e-07 3.6753665e-06 7.6720288e-07 -3.4827931e-06 -0.0065621486 0 8410160 -0.0065621515 -0.0065621515 3.2286706e-07 3.6373558e-06 7.3466143e-07 -3.4034161e-06 -0.0065621515 0 Loop time of 1.18029 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065621303558 -0.00656215151947 -0.00656215151947 Force two-norm initial, final = 3.49286e-05 6.9397e-06 Force max component initial, final = 3.04219e-05 2.35946e-06 Final line search alpha, max atom move = 0.5 1.17973e-06 Iterations, force evaluations = 265 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021164 | 0.021164 | 0.021164 | 0.0 | 1.79 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Other | | 0.1537 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8410160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8410160 -0.006559321 -0.006559321 0.0037311468 -0.0045701518 0.0035498798 0.012213712 -0.006559321 0 8410200 -0.0065593371 -0.0065593371 1.2143627e-05 -0.0005502049 0.00019910676 0.00038752902 -0.0065593371 0 8410300 -0.0065593562 -0.0065593562 -4.1960908e-08 9.4215621e-06 1.0027789e-06 -1.0550224e-05 -0.0065593562 0 8410400 -0.0065593742 -0.0065593742 1.8300861e-08 1.0229522e-05 4.6061615e-08 -1.0220681e-05 -0.0065593742 0 8410500 -0.0065593911 -0.0065593911 7.3271403e-08 9.9242898e-06 5.9937804e-08 -9.7644134e-06 -0.0065593911 0 8410600 -0.0065594072 -0.0065594072 1.2290297e-07 9.6268674e-06 7.5050525e-08 -9.333209e-06 -0.0065594072 0 8410700 -0.0065594223 -0.0065594223 1.6762289e-07 9.3397807e-06 8.860078e-08 -8.9255128e-06 -0.0065594223 0 8410800 -0.0065594367 -0.0065594367 2.0782612e-07 9.0626378e-06 1.007092e-07 -8.5398686e-06 -0.0065594367 0 8410900 -0.0065594503 -0.0065594503 2.4387729e-07 8.7950559e-06 1.1149468e-07 -8.1749187e-06 -0.0065594503 0 8411000 -0.0065594631 -0.0065594631 2.7611307e-07 8.5366687e-06 1.2106686e-07 -7.8293964e-06 -0.0065594631 0 8411100 -0.0065594753 -0.0065594753 3.048443e-07 8.2871253e-06 1.2952683e-07 -7.5021193e-06 -0.0065594753 0 8411200 -0.0065594868 -0.0065594868 3.3035794e-07 8.0460898e-06 1.3696778e-07 -7.1919838e-06 -0.0065594868 0 8411300 -0.0065594977 -0.0065594977 3.5291891e-07 7.8132403e-06 1.4347559e-07 -6.8979591e-06 -0.0065594977 0 8411400 -0.0065595081 -0.0065595081 3.7277174e-07 7.5882683e-06 1.4912947e-07 -6.6190825e-06 -0.0065595081 0 8411500 -0.006559518 -0.006559518 3.9014217e-07 7.3708782e-06 1.5400239e-07 -6.3544541e-06 -0.006559518 0 8411600 -0.0065595273 -0.0065595273 4.0523851e-07 7.1607866e-06 1.581616e-07 -6.1032327e-06 -0.0065595273 0 8411700 -0.0065595362 -0.0065595362 4.1825302e-07 6.9577217e-06 1.616691e-07 -5.8646318e-06 -0.0065595362 0 8411800 -0.0065595447 -0.0065595447 4.2936308e-07 6.7614229e-06 1.6458198e-07 -5.6379157e-06 -0.0065595447 0 8411900 -0.0065595527 -0.0065595527 4.3873238e-07 6.5716402e-06 1.6695286e-07 -5.4223959e-06 -0.0065595527 0 8412000 -0.0065595604 -0.0065595604 4.4651187e-07 6.3881335e-06 1.6883016e-07 -5.217428e-06 -0.0065595604 0 8412100 -0.0065595676 -0.0065595676 4.5284082e-07 6.2106727e-06 1.7025855e-07 -5.0224087e-06 -0.0065595676 0 8412200 -0.0065595746 -0.0065595746 4.5784763e-07 6.0390366e-06 1.7127908e-07 -4.8367728e-06 -0.0065595746 0 8412300 -0.0065595812 -0.0065595812 4.6165068e-07 5.8730132e-06 1.7192958e-07 -4.6599908e-06 -0.0065595812 0 8412400 -0.0065595876 -0.0065595876 4.6435908e-07 5.7123987e-06 1.7224485e-07 -4.4915663e-06 -0.0065595876 0 8412500 -0.0065595936 -0.0065595936 4.660734e-07 5.5569973e-06 1.7225691e-07 -4.331034e-06 -0.0065595936 0 8412600 -0.0065595994 -0.0065595994 4.6688628e-07 5.4066211e-06 1.719952e-07 -4.1779574e-06 -0.0065595994 0 8412700 -0.0065596049 -0.0065596049 4.6688304e-07 5.2610894e-06 1.7148681e-07 -4.0319271e-06 -0.0065596049 0 8412800 -0.0065596101 -0.0065596101 4.6614225e-07 5.1202289e-06 1.7075663e-07 -3.8925588e-06 -0.0065596101 0 8412900 -0.0065596152 -0.0065596152 4.6473622e-07 4.9838726e-06 1.6982751e-07 -3.7594915e-06 -0.0065596152 0 8413000 -0.00655962 -0.00655962 4.6273148e-07 4.8518603e-06 1.6872046e-07 -3.6323864e-06 -0.00655962 0 8413100 -0.0065596247 -0.0065596247 4.6018921e-07 4.724038e-06 1.6745474e-07 -3.5109251e-06 -0.0065596247 0 8413200 -0.0065596291 -0.0065596291 4.5716571e-07 4.6002574e-06 1.6604805e-07 -3.3948083e-06 -0.0065596291 0 8413300 -0.0065596333 -0.0065596333 4.5371265e-07 4.480376e-06 1.6451662e-07 -3.2837547e-06 -0.0065596333 0 8413400 -0.0065596374 -0.0065596374 4.4987754e-07 4.3642571e-06 1.628753e-07 -3.1774997e-06 -0.0065596374 0 8413500 -0.0065596413 -0.0065596413 4.4570396e-07 4.2517686e-06 1.6113773e-07 -3.0757944e-06 -0.0065596413 0 8413600 -0.0065596451 -0.0065596451 4.4123192e-07 4.1427838e-06 1.5931634e-07 -2.9784044e-06 -0.0065596451 0 8413700 -0.0065596487 -0.0065596487 4.3649809e-07 4.0371808e-06 1.5742258e-07 -2.8851091e-06 -0.0065596487 0 8413800 -0.0065596522 -0.0065596522 4.3153608e-07 3.9348423e-06 1.5546682e-07 -2.7957008e-06 -0.0065596522 0 8413900 -0.0065596556 -0.0065596556 4.2637669e-07 3.8356552e-06 1.5345862e-07 -2.7099838e-06 -0.0065596556 0 8414000 -0.0065596588 -0.0065596588 4.2104806e-07 3.7395109e-06 1.5140665e-07 -2.6277734e-06 -0.0065596588 0 8414100 -0.0065596619 -0.0065596619 4.1557593e-07 3.6463048e-06 1.4931883e-07 -2.5488958e-06 -0.0065596619 0 8414200 -0.0065596649 -0.0065596649 4.0998384e-07 3.5559361e-06 1.4720235e-07 -2.4731869e-06 -0.0065596649 0 8414300 -0.0065596678 -0.0065596678 4.0429324e-07 3.4683078e-06 1.450638e-07 -2.4004919e-06 -0.0065596678 0 8414400 -0.0065596706 -0.0065596706 3.9852369e-07 3.3833266e-06 1.4290911e-07 -2.3306646e-06 -0.0065596706 0 8414500 -0.0065596732 -0.0065596732 3.9269301e-07 3.3009025e-06 1.407437e-07 -2.2635672e-06 -0.0065596732 0 8414600 -0.0065596758 -0.0065596758 3.868174e-07 3.2209489e-06 1.3857245e-07 -2.1990692e-06 -0.0065596758 0 8414700 -0.0065596784 -0.0065596784 3.8091157e-07 3.1433825e-06 1.3639979e-07 -2.1370475e-06 -0.0065596784 0 8414800 -0.0065596808 -0.0065596808 3.7498886e-07 3.0681227e-06 1.3422971e-07 -2.0773858e-06 -0.0065596808 0 8414900 -0.0065596831 -0.0065596831 3.6906136e-07 2.9950922e-06 1.3206581e-07 -2.0199739e-06 -0.0065596831 0 8415000 -0.0065596854 -0.0065596854 3.6313994e-07 2.9242164e-06 1.299113e-07 -1.9647078e-06 -0.0065596854 0 8415100 -0.0065596876 -0.0065596876 3.5723449e-07 2.8554233e-06 1.2776911e-07 -1.9114889e-06 -0.0065596876 0 8415200 -0.0065596897 -0.0065596897 3.5135383e-07 2.7886437e-06 1.256418e-07 -1.860224e-06 -0.0065596897 0 8415300 -0.0065596918 -0.0065596918 3.4550593e-07 2.7238108e-06 1.2353169e-07 -1.8108247e-06 -0.0065596918 0 8415400 -0.0065596938 -0.0065596938 3.3969789e-07 2.6608602e-06 1.2144082e-07 -1.7632073e-06 -0.0065596938 0 8415500 -0.0065596957 -0.0065596957 3.3393607e-07 2.5997298e-06 1.1937101e-07 -1.7172926e-06 -0.0065596957 0 8415600 -0.0065596976 -0.0065596976 3.282261e-07 2.5403599e-06 1.1732383e-07 -1.6730054e-06 -0.0065596976 0 8415700 -0.0065596994 -0.0065596994 3.2257297e-07 2.4826926e-06 1.1530068e-07 -1.6302744e-06 -0.0065596994 0 8415800 -0.0065597012 -0.0065597012 3.1698109e-07 2.4266724e-06 1.1330276e-07 -1.5890319e-06 -0.0065597012 0 8415900 -0.0065597029 -0.0065597029 3.1145432e-07 2.3722457e-06 1.1133113e-07 -1.5492138e-06 -0.0065597029 0 8416000 -0.0065597046 -0.0065597046 3.0599602e-07 2.3193606e-06 1.0938666e-07 -1.5107591e-06 -0.0065597046 0 8416100 -0.0065597062 -0.0065597062 3.0060909e-07 2.2679672e-06 1.074701e-07 -1.47361e-06 -0.0065597062 0 8416200 -0.0065597078 -0.0065597078 2.9529601e-07 2.2180174e-06 1.0558207e-07 -1.4377114e-06 -0.0065597078 0 8416300 -0.0065597094 -0.0065597094 2.9005889e-07 2.1694647e-06 1.0372309e-07 -1.4030111e-06 -0.0065597094 0 8416400 -0.0065597109 -0.0065597109 2.8489947e-07 2.1222642e-06 1.0189355e-07 -1.3694594e-06 -0.0065597109 0 8416500 -0.0065597123 -0.0065597123 2.798192e-07 2.0763728e-06 1.0009374e-07 -1.3370089e-06 -0.0065597123 0 8416600 -0.0065597138 -0.0065597138 2.7481923e-07 2.0317486e-06 9.8323892e-08 -1.3056148e-06 -0.0065597138 0 8416700 -0.0065597151 -0.0065597151 2.6990042e-07 1.9883514e-06 9.6584141e-08 -1.2752343e-06 -0.0065597151 0 8416800 -0.0065597165 -0.0065597165 2.6506343e-07 1.9461423e-06 9.4874552e-08 -1.2458265e-06 -0.0065597165 0 8416900 -0.0065597178 -0.0065597178 2.6030869e-07 1.9050836e-06 9.319513e-08 -1.2173527e-06 -0.0065597178 0 8417000 -0.0065597191 -0.0065597191 2.5563641e-07 1.8651393e-06 9.1545823e-08 -1.1897759e-06 -0.0065597191 0 8417100 -0.0065597204 -0.0065597204 2.5104663e-07 1.8262742e-06 8.99265e-08 -1.1630608e-06 -0.0065597204 0 8417200 -0.0065597216 -0.0065597216 2.4653927e-07 1.7884546e-06 8.833704e-08 -1.1371738e-06 -0.0065597216 0 8417300 -0.0065597228 -0.0065597228 2.4211404e-07 1.7516478e-06 8.6777216e-08 -1.1120829e-06 -0.0065597228 0 8417400 -0.006559724 -0.006559724 2.3777058e-07 1.7158224e-06 8.524681e-08 -1.0877575e-06 -0.006559724 0 8417500 -0.0065597251 -0.0065597251 2.3350836e-07 1.6809478e-06 8.3745544e-08 -1.0641683e-06 -0.0065597251 0 8417600 -0.0065597262 -0.0065597262 2.2932678e-07 1.6469948e-06 8.2273142e-08 -1.0412876e-06 -0.0065597262 0 8417700 -0.0065597273 -0.0065597273 2.2522514e-07 1.6139348e-06 8.0829254e-08 -1.0190887e-06 -0.0065597273 0 8417800 -0.0065597284 -0.0065597284 2.2120264e-07 1.5817405e-06 7.9413544e-08 -9.9754611e-07 -0.0065597284 0 8417900 -0.0065597294 -0.0065597294 2.1725843e-07 1.5503853e-06 7.8025663e-08 -9.7663564e-07 -0.0065597294 0 8418000 -0.0065597304 -0.0065597304 2.1339159e-07 1.5198436e-06 7.6665203e-08 -9.5633401e-07 -0.0065597304 0 8418100 -0.0065597314 -0.0065597314 2.0960113e-07 1.4900906e-06 7.5331776e-08 -9.36619e-07 -0.0065597314 0 8418200 -0.0065597324 -0.0065597324 2.0588603e-07 1.4611025e-06 7.4024984e-08 -9.1746936e-07 -0.0065597324 0 8418300 -0.0065597334 -0.0065597334 2.0224523e-07 1.432856e-06 7.2744394e-08 -8.9886475e-07 -0.0065597334 0 8418400 -0.0065597343 -0.0065597343 1.9867759e-07 1.4053289e-06 7.1489576e-08 -8.8078574e-07 -0.0065597343 0 8418500 -0.0065597352 -0.0065597352 1.9518201e-07 1.3784996e-06 7.02601e-08 -8.6321365e-07 -0.0065597352 0 8418600 -0.0065597361 -0.0065597361 1.917573e-07 1.352347e-06 6.9055523e-08 -8.4613066e-07 -0.0065597361 0 8418700 -0.006559737 -0.006559737 1.884023e-07 1.3268511e-06 6.7875412e-08 -8.2951965e-07 -0.006559737 0 8418800 -0.0065597379 -0.0065597379 1.851158e-07 1.3019923e-06 6.67193e-08 -8.1336424e-07 -0.0065597379 0 8418900 -0.0065597387 -0.0065597387 1.8189659e-07 1.2777517e-06 6.5586763e-08 -7.9764873e-07 -0.0065597387 0 8419000 -0.0065597395 -0.0065597395 1.7874347e-07 1.2541111e-06 6.4477335e-08 -7.8235803e-07 -0.0065597395 0 8419100 -0.0065597404 -0.0065597404 1.7565519e-07 1.2310527e-06 6.3390561e-08 -7.6747771e-07 -0.0065597404 0 8419200 -0.0065597412 -0.0065597412 1.7263056e-07 1.2085595e-06 6.2326024e-08 -7.5299388e-07 -0.0065597412 0 8419300 -0.0065597419 -0.0065597419 1.6966833e-07 1.186615e-06 6.1283253e-08 -7.3889328e-07 -0.0065597419 0 8419400 -0.0065597427 -0.0065597427 1.6676728e-07 1.1652031e-06 6.0261816e-08 -7.251631e-07 -0.0065597427 0 8419500 -0.0065597435 -0.0065597435 1.639262e-07 1.1443084e-06 5.9261269e-08 -7.1179108e-07 -0.0065597435 0 8419600 -0.0065597442 -0.0065597442 1.6114388e-07 1.1239159e-06 5.8281186e-08 -6.9876546e-07 -0.0065597442 0 8419700 -0.0065597449 -0.0065597449 1.5841913e-07 1.1040111e-06 5.7321135e-08 -6.860749e-07 -0.0065597449 0 8419800 -0.0065597457 -0.0065597457 1.5575073e-07 1.08458e-06 5.6380696e-08 -6.7370852e-07 -0.0065597457 0 8419900 -0.0065597464 -0.0065597464 1.5313753e-07 1.065609e-06 5.5459439e-08 -6.6165589e-07 -0.0065597464 0 8420000 -0.006559747 -0.006559747 1.5057834e-07 1.047085e-06 5.4556956e-08 -6.4990692e-07 -0.006559747 0 8420100 -0.0065597477 -0.0065597477 1.4807203e-07 1.0289952e-06 5.3672832e-08 -6.3845197e-07 -0.0065597477 0 8420160 -0.0065597481 -0.0065597481 1.4659315e-07 1.0183447e-06 5.3151013e-08 -6.3171623e-07 -0.0065597481 0 Loop time of 44.1147 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655932104351 -0.00655974812334 -0.00655974813001 Force two-norm initial, final = 3.84353e-05 2.58137e-06 Force max component initial, final = 3.22528e-05 5.5853e-07 Final line search alpha, max atom move = 1 5.5853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.606 | 39.606 | 39.606 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2279 | 1.2279 | 1.2279 | 0.0 | 2.78 Output | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.01 Modify | 0.08832 | 0.08832 | 0.08832 | 0.0 | 0.20 Other | | 3.189 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8420160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8420160 -0.0065569626 -0.0065569626 0.0037895883 -0.0039396168 0.0032024385 0.012105943 -0.0065569626 0 8420200 -0.0065569729 -0.0065569729 1.3085348e-05 -0.00049963227 0.0001555269 0.00038336141 -0.0065569729 0 8420300 -0.0065569797 -0.0065569797 6.5620178e-07 6.4398948e-06 5.0918883e-07 -4.9804782e-06 -0.0065569797 0 8420400 -0.0065569861 -0.0065569861 6.5412285e-07 7.2194952e-06 -3.190433e-07 -4.9380834e-06 -0.0065569861 0 8420500 -0.0065569923 -0.0065569923 6.5136829e-07 7.0222965e-06 -3.0746168e-07 -4.7607299e-06 -0.0065569923 0 8420600 -0.0065569982 -0.0065569982 6.4777526e-07 6.8291733e-06 -2.9409092e-07 -4.5917566e-06 -0.0065569982 0 8420700 -0.0065570038 -0.0065570038 6.4343447e-07 6.642445e-06 -2.814537e-07 -4.4306879e-06 -0.0065570038 0 8420800 -0.0065570091 -0.0065570091 6.3842878e-07 6.4618824e-06 -2.6951086e-07 -4.2770852e-06 -0.0065570091 0 8420900 -0.0065570143 -0.0065570143 6.3283415e-07 6.2872585e-06 -2.5821896e-07 -4.1305371e-06 -0.0065570143 0 8421000 -0.0065570192 -0.0065570192 6.2672009e-07 6.1183555e-06 -2.4753753e-07 -3.9906577e-06 -0.0065570192 0 8421100 -0.0065570239 -0.0065570239 6.2015024e-07 5.9549643e-06 -2.3742878e-07 -3.8570848e-06 -0.0065570239 0 8421200 -0.0065570284 -0.0065570284 6.1318278e-07 5.7968842e-06 -2.2785745e-07 -3.7294784e-06 -0.0065570284 0 8421300 -0.0065570327 -0.0065570327 6.0587089e-07 5.6439224e-06 -2.1879064e-07 -3.6075191e-06 -0.0065570327 0 8421400 -0.0065570368 -0.0065570368 5.9826313e-07 5.4958939e-06 -2.1019764e-07 -3.4909068e-06 -0.0065570368 0 8421500 -0.0065570408 -0.0065570408 5.9040381e-07 5.3526207e-06 -2.0204976e-07 -3.3793595e-06 -0.0065570408 0 8421600 -0.0065570446 -0.0065570446 5.8233329e-07 5.2139322e-06 -1.9432019e-07 -3.2726121e-06 -0.0065570446 0 8421700 -0.0065570483 -0.0065570483 5.7408834e-07 5.079664e-06 -1.8698392e-07 -3.1704151e-06 -0.0065570483 0 8421800 -0.0065570518 -0.0065570518 5.6570241e-07 4.9496585e-06 -1.8001754e-07 -3.0725338e-06 -0.0065570518 0 8421900 -0.0065570552 -0.0065570552 5.5720587e-07 4.8237641e-06 -1.7339919e-07 -2.9787473e-06 -0.0065570552 0 8422000 -0.0065570585 -0.0065570585 5.486263e-07 4.701835e-06 -1.6710837e-07 -2.8888477e-06 -0.0065570585 0 8422100 -0.0065570616 -0.0065570616 5.3998867e-07 4.5837311e-06 -1.6112599e-07 -2.8026391e-06 -0.0065570616 0 8422200 -0.0065570646 -0.0065570646 5.3131556e-07 4.4693177e-06 -1.5543413e-07 -2.7199369e-06 -0.0065570646 0 8422300 -0.0065570676 -0.0065570676 5.2262738e-07 4.3584651e-06 -1.5001605e-07 -2.6405669e-06 -0.0065570676 0 8422400 -0.0065570704 -0.0065570704 5.1394251e-07 4.2510488e-06 -1.4485603e-07 -2.5643653e-06 -0.0065570704 0 8422500 -0.0065570731 -0.0065570731 5.0527747e-07 4.1469489e-06 -1.399394e-07 -2.491177e-06 -0.0065570731 0 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-0.0065571495 0 8428100 -0.0065571502 -0.0065571502 1.8595699e-07 1.3195878e-06 -3.4840123e-08 -7.2687671e-07 -0.0065571502 0 8428200 -0.0065571509 -0.0065571509 1.8301795e-07 1.2980073e-06 -3.4211574e-08 -7.1474193e-07 -0.0065571509 0 8428300 -0.0065571517 -0.0065571517 1.8014383e-07 1.2769347e-06 -3.3599504e-08 -7.0290372e-07 -0.0065571517 0 8428400 -0.0065571524 -0.0065571524 1.7733304e-07 1.2563552e-06 -3.3003337e-08 -6.913528e-07 -0.0065571524 0 8428500 -0.006557153 -0.006557153 1.7458403e-07 1.2362548e-06 -3.2422536e-08 -6.8008016e-07 -0.006557153 0 8428600 -0.0065571537 -0.0065571537 1.7189529e-07 1.2166196e-06 -3.1856577e-08 -6.6907718e-07 -0.0065571537 0 8428700 -0.0065571544 -0.0065571544 1.6926533e-07 1.1974365e-06 -3.1304945e-08 -6.5833557e-07 -0.0065571544 0 8428800 -0.006557155 -0.006557155 1.666927e-07 1.1786926e-06 -3.076718e-08 -6.478473e-07 -0.006557155 0 8428900 -0.0065571557 -0.0065571557 1.6417598e-07 1.1603754e-06 -3.0242802e-08 -6.3760465e-07 -0.0065571557 0 8429000 -0.0065571563 -0.0065571563 1.6171378e-07 1.142473e-06 -2.9731389e-08 -6.2760022e-07 -0.0065571563 0 8429100 -0.0065571569 -0.0065571569 1.5930476e-07 1.1249736e-06 -2.9232498e-08 -6.1782683e-07 -0.0065571569 0 8429200 -0.0065571576 -0.0065571576 1.5694758e-07 1.1078661e-06 -2.8745735e-08 -6.0827757e-07 -0.0065571576 0 8429300 -0.0065571582 -0.0065571582 1.5464096e-07 1.0911394e-06 -2.8270698e-08 -5.989458e-07 -0.0065571582 0 8429400 -0.0065571588 -0.0065571588 1.5238363e-07 1.074783e-06 -2.7807036e-08 -5.8982509e-07 -0.0065571588 0 8429500 -0.0065571594 -0.0065571594 1.5017435e-07 1.0587867e-06 -2.7354369e-08 -5.8090925e-07 -0.0065571594 0 8429600 -0.0065571599 -0.0065571599 1.4801193e-07 1.0431405e-06 -2.6912356e-08 -5.721923e-07 -0.0065571599 0 8429700 -0.0065571605 -0.0065571605 1.458952e-07 1.0278348e-06 -2.6480666e-08 -5.6366851e-07 -0.0065571605 0 8429800 -0.0065571611 -0.0065571611 1.4382301e-07 1.0128603e-06 -2.6058984e-08 -5.5533227e-07 -0.0065571611 0 8429900 -0.0065571616 -0.0065571616 1.4179424e-07 9.9820797e-07 -2.5647004e-08 -5.4717823e-07 -0.0065571616 0 8430000 -0.0065571622 -0.0065571622 1.3980782e-07 9.8386909e-07 -2.5244418e-08 -5.3920121e-07 -0.0065571622 0 8430100 -0.0065571627 -0.0065571627 1.3786267e-07 9.6983518e-07 -2.4850966e-08 -5.313962e-07 -0.0065571627 0 8430160 -0.0065571631 -0.0065571631 1.3671497e-07 9.6155778e-07 -2.4619148e-08 -5.2679373e-07 -0.0065571631 0 Loop time of 43.7624 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655696257795 -0.00655716304596 -0.0065571630513 Force two-norm initial, final = 3.56996e-05 2.3106e-06 Force max component initial, final = 3.1976e-05 5.48612e-07 Final line search alpha, max atom move = 1 5.48612e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0155 | 1.0155 | 1.0155 | 0.0 | 2.32 Output | 0.060514 | 0.060514 | 0.060514 | 0.0 | 0.14 Modify | 0.031263 | 0.031263 | 0.031263 | 0.0 | 0.07 Other | | 3.218 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8430160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8430160 -0.0065549037 -0.0065549037 0.0031016115 -0.0029301258 0.002295042 0.0099399184 -0.0065549037 0 8430200 -0.0065549105 -0.0065549105 1.0966451e-05 -0.00037692956 9.6204123e-05 0.00031362479 -0.0065549105 0 8430300 -0.0065549153 -0.0065549153 7.7182274e-07 6.3236825e-06 6.7373696e-08 -4.0755879e-06 -0.0065549153 0 8430400 -0.0065549199 -0.0065549199 7.6183021e-07 6.8483279e-06 -5.1653946e-07 -4.0462978e-06 -0.0065549199 0 8430500 -0.0065549243 -0.0065549243 7.5151765e-07 6.6635103e-06 -5.0054003e-07 -3.9084174e-06 -0.0065549243 0 8430600 -0.0065549285 -0.0065549285 7.4090007e-07 6.4830114e-06 -4.8349217e-07 -3.776819e-06 -0.0065549285 0 8430700 -0.0065549325 -0.0065549325 7.3003077e-07 6.3084578e-06 -4.6721302e-07 -3.6511525e-06 -0.0065549325 0 8430800 -0.0065549363 -0.0065549363 7.1895753e-07 6.1396368e-06 -4.5166586e-07 -3.5310983e-06 -0.0065549363 0 8430900 -0.00655494 -0.00655494 7.0772371e-07 5.9763389e-06 -4.3681123e-07 -3.4163565e-06 -0.00655494 0 8431000 -0.0065549435 -0.0065549435 6.9636861e-07 5.8183633e-06 -4.2261206e-07 -3.3066454e-06 -0.0065549435 0 8431100 -0.0065549468 -0.0065549468 6.8492779e-07 5.6655169e-06 -4.0903354e-07 -3.2017e-06 -0.0065549468 0 8431200 -0.0065549501 -0.0065549501 6.734334e-07 5.5176143e-06 -3.9604292e-07 -3.1012712e-06 -0.0065549501 0 8431300 -0.0065549532 -0.0065549532 6.619144e-07 5.3744773e-06 -3.8360947e-07 -3.0051246e-06 -0.0065549532 0 8431400 -0.0065549562 -0.0065549562 6.5039691e-07 5.2359348e-06 -3.7170426e-07 -2.9130398e-06 -0.0065549562 0 8431500 -0.0065549591 -0.0065549591 6.3890435e-07 5.1018223e-06 -3.6030007e-07 -2.8248091e-06 -0.0065549591 0 8431600 -0.0065549618 -0.0065549618 6.2745774e-07 4.9719817e-06 -3.4937131e-07 -2.7402372e-06 -0.0065549618 0 8431700 -0.0065549645 -0.0065549645 6.1607582e-07 4.8462611e-06 -3.3889388e-07 -2.6591397e-06 -0.0065549645 0 8431800 -0.0065549671 -0.0065549671 6.0477533e-07 4.7245143e-06 -3.2884506e-07 -2.5813432e-06 -0.0065549671 0 8431900 -0.0065549696 -0.0065549696 5.9357111e-07 4.6066009e-06 -3.1920348e-07 -2.5066841e-06 -0.0065549696 0 8432000 -0.0065549719 -0.0065549719 5.8247626e-07 4.4923857e-06 -3.0994897e-07 -2.435008e-06 -0.0065549719 0 8432100 -0.0065549743 -0.0065549743 5.7150239e-07 4.381739e-06 -3.0106252e-07 -2.3661693e-06 -0.0065549743 0 8432200 -0.0065549765 -0.0065549765 5.6065956e-07 4.2745356e-06 -2.9252621e-07 -2.3000307e-06 -0.0065549765 0 8432300 -0.0065549787 -0.0065549787 5.4995661e-07 4.1706553e-06 -2.8432312e-07 -2.2364624e-06 -0.0065549787 0 8432400 -0.0065549807 -0.0065549807 5.3940114e-07 4.0699825e-06 -2.7643728e-07 -2.1753418e-06 -0.0065549807 0 8432500 -0.0065549828 -0.0065549828 5.2899965e-07 3.9724058e-06 -2.688536e-07 -2.1165533e-06 -0.0065549828 0 8432600 -0.0065549847 -0.0065549847 5.1875767e-07 3.8778182e-06 -2.6155784e-07 -2.0599873e-06 -0.0065549847 0 8432700 -0.0065549866 -0.0065549866 5.0867982e-07 3.7861164e-06 -2.5453652e-07 -2.0055404e-06 -0.0065549866 0 8432800 -0.0065549885 -0.0065549885 4.9876987e-07 3.6972012e-06 -2.4777692e-07 -1.9531147e-06 -0.0065549885 0 8432900 -0.0065549903 -0.0065549903 4.8903087e-07 3.6109771e-06 -2.41267e-07 -1.9026175e-06 -0.0065549903 0 8433000 -0.006554992 -0.006554992 4.7946518e-07 3.5273521e-06 -2.3499536e-07 -1.8539612e-06 -0.006554992 0 8433100 -0.0065549937 -0.0065549937 4.7007453e-07 3.4462375e-06 -2.2895121e-07 -1.8070627e-06 -0.0065549937 0 8433200 -0.0065549953 -0.0065549953 4.6086012e-07 3.3675481e-06 -2.2312433e-07 -1.7618433e-06 -0.0065549953 0 8433300 -0.0065549969 -0.0065549969 4.5182264e-07 3.2912016e-06 -2.1750505e-07 -1.7182286e-06 -0.0065549969 0 8433400 -0.0065549985 -0.0065549985 4.4296231e-07 3.2171189e-06 -2.120842e-07 -1.6761477e-06 -0.0065549985 0 8433500 -0.006555 -0.006555 4.3427896e-07 3.1452237e-06 -2.0685309e-07 -1.6355337e-06 -0.006555 0 8433600 -0.0065550015 -0.0065550015 4.2577205e-07 3.0754426e-06 -2.0180346e-07 -1.596323e-06 -0.0065550015 0 8433700 -0.0065550029 -0.0065550029 4.1744073e-07 3.0077048e-06 -1.9692748e-07 -1.5584551e-06 -0.0065550029 0 8433800 -0.0065550043 -0.0065550043 4.0928382e-07 2.941942e-06 -1.9221774e-07 -1.5218728e-06 -0.0065550043 0 8433900 -0.0065550056 -0.0065550056 4.0129991e-07 2.8780885e-06 -1.8766718e-07 -1.4865216e-06 -0.0065550056 0 8434000 -0.006555007 -0.006555007 3.9348736e-07 2.816081e-06 -1.832691e-07 -1.4523498e-06 -0.006555007 0 8434100 -0.0065550083 -0.0065550083 3.8584433e-07 2.7558582e-06 -1.7901713e-07 -1.4193081e-06 -0.0065550083 0 8434200 -0.0065550095 -0.0065550095 3.7836877e-07 2.6973614e-06 -1.7490522e-07 -1.3873499e-06 -0.0065550095 0 8434300 -0.0065550108 -0.0065550108 3.7105852e-07 2.6405338e-06 -1.7092761e-07 -1.3564307e-06 -0.0065550108 0 8434400 -0.006555012 -0.006555012 3.6391126e-07 2.5853206e-06 -1.6707883e-07 -1.326508e-06 -0.006555012 0 8434500 -0.0065550132 -0.0065550132 3.5692455e-07 2.5316691e-06 -1.6335367e-07 -1.2975418e-06 -0.0065550132 0 8434600 -0.0065550143 -0.0065550143 3.5009588e-07 2.4795282e-06 -1.5974716e-07 -1.2694934e-06 -0.0065550143 0 8434700 -0.0065550154 -0.0065550154 3.4342261e-07 2.4288489e-06 -1.5625457e-07 -1.2423265e-06 -0.0065550154 0 8434800 -0.0065550165 -0.0065550165 3.3690209e-07 2.3795839e-06 -1.528714e-07 -1.2160063e-06 -0.0065550165 0 8434900 -0.0065550176 -0.0065550176 3.3053157e-07 2.3316874e-06 -1.4959336e-07 -1.1904994e-06 -0.0065550176 0 8435000 -0.0065550187 -0.0065550187 3.2430827e-07 2.2851154e-06 -1.4641636e-07 -1.1657742e-06 -0.0065550187 0 8435100 -0.0065550197 -0.0065550197 3.1822938e-07 2.2398252e-06 -1.433365e-07 -1.1418006e-06 -0.0065550197 0 8435200 -0.0065550207 -0.0065550207 3.1229206e-07 2.195776e-06 -1.4035005e-07 -1.1185497e-06 -0.0065550207 0 8435300 -0.0065550217 -0.0065550217 3.0649345e-07 2.1529279e-06 -1.3745346e-07 -1.0959941e-06 -0.0065550217 0 8435400 -0.0065550227 -0.0065550227 3.0083073e-07 2.1112429e-06 -1.3464331e-07 -1.0741074e-06 -0.0065550227 0 8435500 -0.0065550237 -0.0065550237 2.95301e-07 2.070684e-06 -1.319164e-07 -1.0528646e-06 -0.0065550237 0 8435600 -0.0065550246 -0.0065550246 2.8990145e-07 2.0312156e-06 -1.2926959e-07 -1.0322417e-06 -0.0065550246 0 8435700 -0.0065550255 -0.0065550255 2.846292e-07 1.9928033e-06 -1.2669996e-07 -1.0122157e-06 -0.0065550255 0 8435800 -0.0065550265 -0.0065550265 2.7948146e-07 1.9554139e-06 -1.2420465e-07 -9.9276491e-07 -0.0065550265 0 8435900 -0.0065550273 -0.0065550273 2.7445542e-07 1.9190154e-06 -1.2178097e-07 -9.738682e-07 -0.0065550273 0 8436000 -0.0065550282 -0.0065550282 2.695483e-07 1.8835768e-06 -1.1942631e-07 -9.5550557e-07 -0.0065550282 0 8436100 -0.0065550291 -0.0065550291 2.6475737e-07 1.8490682e-06 -1.1713821e-07 -9.3765785e-07 -0.0065550291 0 8436200 -0.0065550299 -0.0065550299 2.6007992e-07 1.8154607e-06 -1.1491428e-07 -9.2030667e-07 -0.0065550299 0 8436300 -0.0065550307 -0.0065550307 2.5551325e-07 1.7827265e-06 -1.1275226e-07 -9.0343444e-07 -0.0065550307 0 8436400 -0.0065550316 -0.0065550316 2.5105475e-07 1.7508385e-06 -1.1064996e-07 -8.8702433e-07 -0.0065550316 0 8436500 -0.0065550324 -0.0065550324 2.467018e-07 1.7197709e-06 -1.0860532e-07 -8.7106018e-07 -0.0065550324 0 8436600 -0.0065550332 -0.0065550332 2.4245186e-07 1.6894984e-06 -1.0661632e-07 -8.5552652e-07 -0.0065550332 0 8436700 -0.0065550339 -0.0065550339 2.383024e-07 1.6599968e-06 -1.0468104e-07 -8.4040853e-07 -0.0065550339 0 8436800 -0.0065550347 -0.0065550347 2.3425096e-07 1.6312425e-06 -1.0279764e-07 -8.2569198e-07 -0.0065550347 0 8436900 -0.0065550354 -0.0065550354 2.3029511e-07 1.6032129e-06 -1.0096437e-07 -8.1136324e-07 -0.0065550354 0 8437000 -0.0065550362 -0.0065550362 2.2643246e-07 1.5758861e-06 -9.9179533e-08 -7.9740919e-07 -0.0065550362 0 8437100 -0.0065550369 -0.0065550369 2.2266069e-07 1.5492409e-06 -9.7441501e-08 -7.8381729e-07 -0.0065550369 0 8437200 -0.0065550376 -0.0065550376 2.1897752e-07 1.5232567e-06 -9.5748713e-08 -7.7057546e-07 -0.0065550376 0 8437300 -0.0065550383 -0.0065550383 2.1538069e-07 1.4979139e-06 -9.4099674e-08 -7.5767212e-07 -0.0065550383 0 8437400 -0.006555039 -0.006555039 2.1186802e-07 1.4731931e-06 -9.2492934e-08 -7.4509614e-07 -0.006555039 0 8437500 -0.0065550397 -0.0065550397 2.0843736e-07 1.449076e-06 -9.0927119e-08 -7.3283682e-07 -0.0065550397 0 8437600 -0.0065550404 -0.0065550404 2.0508661e-07 1.4255446e-06 -8.9400902e-08 -7.2088389e-07 -0.0065550404 0 8437700 -0.006555041 -0.006555041 2.0181374e-07 1.4025817e-06 -8.7912993e-08 -7.0922747e-07 -0.006555041 0 8437800 -0.0065550417 -0.0065550417 1.9861672e-07 1.3801704e-06 -8.6462175e-08 -6.9785806e-07 -0.0065550417 0 8437900 -0.0065550423 -0.0065550423 1.954936e-07 1.3582946e-06 -8.5047261e-08 -6.8676653e-07 -0.0065550423 0 8438000 -0.006555043 -0.006555043 1.9244247e-07 1.3369386e-06 -8.3667119e-08 -6.7594408e-07 -0.006555043 0 8438100 -0.0065550436 -0.0065550436 1.8946147e-07 1.3160873e-06 -8.2320639e-08 -6.6538224e-07 -0.0065550436 0 8438200 -0.0065550442 -0.0065550442 1.8654877e-07 1.295726e-06 -8.100678e-08 -6.5507289e-07 -0.0065550442 0 8438300 -0.0065550448 -0.0065550448 1.8370261e-07 1.2758405e-06 -7.9724521e-08 -6.4500818e-07 -0.0065550448 0 8438400 -0.0065550454 -0.0065550454 1.8092122e-07 1.2564171e-06 -7.8472891e-08 -6.3518057e-07 -0.0065550454 0 8438500 -0.006555046 -0.006555046 1.7820296e-07 1.2374426e-06 -7.7250935e-08 -6.2558277e-07 -0.006555046 0 8438600 -0.0065550466 -0.0065550466 1.7554614e-07 1.218904e-06 -7.6057763e-08 -6.1620781e-07 -0.0065550466 0 8438700 -0.0065550472 -0.0065550472 1.7294918e-07 1.2007889e-06 -7.4892489e-08 -6.0704891e-07 -0.0065550472 0 8438800 -0.0065550477 -0.0065550477 1.704105e-07 1.1830854e-06 -7.375428e-08 -5.9809959e-07 -0.0065550477 0 8438900 -0.0065550483 -0.0065550483 1.6792859e-07 1.1657816e-06 -7.2642312e-08 -5.8935356e-07 -0.0065550483 0 8439000 -0.0065550488 -0.0065550488 1.6550196e-07 1.1488665e-06 -7.1555808e-08 -5.8080479e-07 -0.0065550488 0 8439100 -0.0065550494 -0.0065550494 1.6312915e-07 1.1323289e-06 -7.0494014e-08 -5.7244744e-07 -0.0065550494 0 8439200 -0.0065550499 -0.0065550499 1.6080878e-07 1.1161584e-06 -6.9456194e-08 -5.6427588e-07 -0.0065550499 0 8439300 -0.0065550505 -0.0065550505 1.5853945e-07 1.1003447e-06 -6.8441659e-08 -5.5628469e-07 -0.0065550505 0 8439400 -0.006555051 -0.006555051 1.5631985e-07 1.0848779e-06 -6.7449709e-08 -5.4846863e-07 -0.006555051 0 8439500 -0.0065550515 -0.0065550515 1.5414866e-07 1.0697483e-06 -6.6479703e-08 -5.4082265e-07 -0.0065550515 0 8439600 -0.006555052 -0.006555052 1.5202463e-07 1.0549468e-06 -6.5531012e-08 -5.3334187e-07 -0.006555052 0 8439700 -0.0065550525 -0.0065550525 1.4994652e-07 1.0404641e-06 -6.4603015e-08 -5.2602157e-07 -0.0065550525 0 8439800 -0.006555053 -0.006555053 1.4791313e-07 1.0262917e-06 -6.369513e-08 -5.1885721e-07 -0.006555053 0 8439900 -0.0065550535 -0.0065550535 1.4592331e-07 1.0124211e-06 -6.2806773e-08 -5.1184437e-07 -0.0065550535 0 8440000 -0.006555054 -0.006555054 1.4397592e-07 9.9884398e-07 -6.193741e-08 -5.0497883e-07 -0.006555054 0 8440100 -0.0065550545 -0.0065550545 1.4206985e-07 9.8555252e-07 -6.1086497e-08 -4.9825646e-07 -0.0065550545 0 8440160 -0.0065550548 -0.0065550548 1.409456e-07 9.7771152e-07 -6.0584592e-08 -4.9429012e-07 -0.0065550548 0 Loop time of 43.958 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655490371096 -0.00655505475573 -0.00655505476048 Force two-norm initial, final = 2.8936e-05 2.17796e-06 Force max component initial, final = 2.62614e-05 5.23785e-07 Final line search alpha, max atom move = 1 5.23785e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0992 | 1.0992 | 1.0992 | 0.0 | 2.50 Output | 0.044234 | 0.044234 | 0.044234 | 0.0 | 0.10 Modify | 0.092464 | 0.092464 | 0.092464 | 0.0 | 0.21 Other | | 2.955 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8440160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440160 -0.0065533047 -0.0065533047 0.0024291395 -0.0021951101 0.0017175024 0.0077650263 -0.0065533047 0 8440200 -0.0065533089 -0.0065533089 8.7537382e-06 -0.00028456114 6.6895753e-05 0.00024392661 -0.0065533089 0 8440300 -0.0065533121 -0.0065533121 7.6401665e-07 5.5115812e-06 -1.0317434e-07 -3.1163569e-06 -0.0065533121 0 8440400 -0.0065533151 -0.0065533151 7.503915e-07 5.8850137e-06 -5.3247619e-07 -3.101363e-06 -0.0065533151 0 8440500 -0.006553318 -0.006553318 7.367298e-07 5.7305592e-06 -5.1742661e-07 -3.0029432e-06 -0.006553318 0 8440600 -0.0065533208 -0.0065533208 7.2312053e-07 5.5797926e-06 -5.0166052e-07 -2.9087705e-06 -0.0065533208 0 8440700 -0.0065533234 -0.0065533234 7.095877e-07 5.4339089e-06 -4.8653145e-07 -2.8186143e-06 -0.0065533234 0 8440800 -0.006553326 -0.006553326 6.9615194e-07 5.2927363e-06 -4.72012e-07 -2.7322685e-06 -0.006553326 0 8440900 -0.0065533284 -0.0065533284 6.8283157e-07 5.1561061e-06 -4.5807255e-07 -2.6495388e-06 -0.0065533284 0 8441000 -0.0065533308 -0.0065533308 6.6964276e-07 5.023856e-06 -4.4468514e-07 -2.5702425e-06 -0.0065533308 0 8441100 -0.0065533331 -0.0065533331 6.5659974e-07 4.8958299e-06 -4.3182334e-07 -2.4942073e-06 -0.0065533331 0 8441200 -0.0065533353 -0.0065533353 6.4371498e-07 4.7718778e-06 -4.1946221e-07 -2.4212707e-06 -0.0065533353 0 8441300 -0.0065533374 -0.0065533374 6.3099931e-07 4.6518556e-06 -4.0757816e-07 -2.3512795e-06 -0.0065533374 0 8441400 -0.0065533394 -0.0065533394 6.1846209e-07 4.5356246e-06 -3.961489e-07 -2.2840894e-06 -0.0065533394 0 8441500 -0.0065533414 -0.0065533414 6.061113e-07 4.4230512e-06 -3.8515335e-07 -2.2195639e-06 -0.0065533414 0 8441600 -0.0065533433 -0.0065533433 5.9395372e-07 4.3140071e-06 -3.7457155e-07 -2.1575744e-06 -0.0065533433 0 8441700 -0.0065533451 -0.0065533451 5.8199502e-07 4.208369e-06 -3.6438462e-07 -2.0979993e-06 -0.0065533451 0 8441800 -0.0065533469 -0.0065533469 5.7023982e-07 4.1060179e-06 -3.5457466e-07 -2.0407238e-06 -0.0065533469 0 8441900 -0.0065533487 -0.0065533487 5.5869181e-07 4.0068395e-06 -3.4512477e-07 -1.9856393e-06 -0.0065533487 0 8442000 -0.0065533503 -0.0065533503 5.4735391e-07 3.9107238e-06 -3.3601887e-07 -1.9326432e-06 -0.0065533503 0 8442100 -0.0065533519 -0.0065533519 5.3622819e-07 3.8175648e-06 -3.2724174e-07 -1.8816385e-06 -0.0065533519 0 8442200 -0.0065533535 -0.0065533535 5.253161e-07 3.7272607e-06 -3.1877896e-07 -1.8325334e-06 -0.0065533535 0 8442300 -0.006553355 -0.006553355 5.1461846e-07 3.6397132e-06 -3.1061684e-07 -1.785241e-06 -0.006553355 0 8442400 -0.0065533565 -0.0065533565 5.041355e-07 3.5548277e-06 -3.0274236e-07 -1.7396789e-06 -0.0065533565 0 8442500 -0.0065533579 -0.0065533579 4.9386701e-07 3.4725134e-06 -2.9514319e-07 -1.6957692e-06 -0.0065533579 0 8442600 -0.0065533593 -0.0065533593 4.8381226e-07 3.3926825e-06 -2.8780763e-07 -1.6534381e-06 -0.0065533593 0 8442700 -0.0065533607 -0.0065533607 4.7397018e-07 3.3152506e-06 -2.807245e-07 -1.6126155e-06 -0.0065533607 0 8442800 -0.006553362 -0.006553362 4.6433931e-07 3.2401363e-06 -2.7388325e-07 -1.5732351e-06 -0.006553362 0 8442900 -0.0065533633 -0.0065533633 4.5491788e-07 3.1672613e-06 -2.6727379e-07 -1.5352339e-06 -0.0065533633 0 8443000 -0.0065533646 -0.0065533646 4.4570384e-07 3.0965502e-06 -2.6088656e-07 -1.4985521e-06 -0.0065533646 0 8443100 -0.0065533658 -0.0065533658 4.3669491e-07 3.0279301e-06 -2.5471244e-07 -1.4631329e-06 -0.0065533658 0 8443200 -0.006553367 -0.006553367 4.2788856e-07 2.961331e-06 -2.4874273e-07 -1.4289226e-06 -0.006553367 0 8443300 -0.0065533681 -0.0065533681 4.1928209e-07 2.8966853e-06 -2.4296919e-07 -1.3958698e-06 -0.0065533681 0 8443400 -0.0065533693 -0.0065533693 4.1087265e-07 2.8339279e-06 -2.3738394e-07 -1.363926e-06 -0.0065533693 0 8443500 -0.0065533704 -0.0065533704 4.0265721e-07 2.7729961e-06 -2.3197949e-07 -1.333045e-06 -0.0065533704 0 8443600 -0.0065533715 -0.0065533715 3.9463266e-07 2.7138293e-06 -2.2674867e-07 -1.3031826e-06 -0.0065533715 0 8443700 -0.0065533725 -0.0065533725 3.8679578e-07 2.6563692e-06 -2.2168467e-07 -1.2742972e-06 -0.0065533725 0 8443800 -0.0065533736 -0.0065533736 3.7914327e-07 2.6005595e-06 -2.1678097e-07 -1.2463487e-06 -0.0065533736 0 8443900 -0.0065533746 -0.0065533746 3.7167173e-07 2.546346e-06 -2.1203138e-07 -1.2192995e-06 -0.0065533746 0 8444000 -0.0065533756 -0.0065533756 3.6437777e-07 2.4936765e-06 -2.0742996e-07 -1.1931132e-06 -0.0065533756 0 8444100 -0.0065533765 -0.0065533765 3.572579e-07 2.4425003e-06 -2.0297104e-07 -1.1677556e-06 -0.0065533765 0 8444200 -0.0065533775 -0.0065533775 3.5030865e-07 2.3927689e-06 -1.9864923e-07 -1.1431938e-06 -0.0065533775 0 8444300 -0.0065533784 -0.0065533784 3.435265e-07 2.3444354e-06 -1.9445935e-07 -1.1193965e-06 -0.0065533784 0 8444400 -0.0065533793 -0.0065533793 3.3690795e-07 2.2974544e-06 -1.9039647e-07 -1.096334e-06 -0.0065533793 0 8444500 -0.0065533802 -0.0065533802 3.3044949e-07 2.2517822e-06 -1.8645585e-07 -1.0739779e-06 -0.0065533802 0 8444600 -0.0065533811 -0.0065533811 3.2414761e-07 2.2073767e-06 -1.8263299e-07 -1.0523008e-06 -0.0065533811 0 8444700 -0.006553382 -0.006553382 3.1799884e-07 2.1641971e-06 -1.7892355e-07 -1.0312771e-06 -0.006553382 0 8444800 -0.0065533828 -0.0065533828 3.1199971e-07 2.1222044e-06 -1.753234e-07 -1.0108818e-06 -0.0065533828 0 8444900 -0.0065533836 -0.0065533836 3.0614679e-07 2.0813604e-06 -1.7182858e-07 -9.9109143e-07 -0.0065533836 0 8445000 -0.0065533845 -0.0065533845 3.0043668e-07 2.0416286e-06 -1.6843529e-07 -9.7188331e-07 -0.0065533845 0 8445100 -0.0065533853 -0.0065533853 2.9486602e-07 2.0029738e-06 -1.6513992e-07 -9.5323587e-07 -0.0065533853 0 8445200 -0.006553386 -0.006553386 2.8943149e-07 1.9653619e-06 -1.6193895e-07 -9.3512845e-07 -0.006553386 0 8445300 -0.0065533868 -0.0065533868 2.8412982e-07 1.9287598e-06 -1.5882907e-07 -9.175413e-07 -0.0065533868 0 8445400 -0.0065533876 -0.0065533876 2.7895778e-07 1.8931359e-06 -1.5580707e-07 -9.0045554e-07 -0.0065533876 0 8445500 -0.0065533883 -0.0065533883 2.7391219e-07 1.8584595e-06 -1.5286988e-07 -8.8385307e-07 -0.0065533883 0 8445600 -0.0065533891 -0.0065533891 2.6898992e-07 1.8247009e-06 -1.5001455e-07 -8.6771658e-07 -0.0065533891 0 8445700 -0.0065533898 -0.0065533898 2.6418791e-07 1.7918315e-06 -1.4723828e-07 -8.5202948e-07 -0.0065533898 0 8445800 -0.0065533905 -0.0065533905 2.5950313e-07 1.7598236e-06 -1.4453833e-07 -8.367759e-07 -0.0065533905 0 8445900 -0.0065533912 -0.0065533912 2.5493262e-07 1.7286506e-06 -1.4191212e-07 -8.219406e-07 -0.0065533912 0 8446000 -0.0065533919 -0.0065533919 2.504735e-07 1.6982866e-06 -1.3935713e-07 -8.07509e-07 -0.0065533919 0 8446100 -0.0065533926 -0.0065533926 2.4612289e-07 1.6687068e-06 -1.3687098e-07 -7.9346712e-07 -0.0065533926 0 8446200 -0.0065533932 -0.0065533932 2.4187802e-07 1.6398869e-06 -1.3445135e-07 -7.7980154e-07 -0.0065533932 0 8446300 -0.0065533939 -0.0065533939 2.3773616e-07 1.6118039e-06 -1.3209602e-07 -7.6649939e-07 -0.0065533939 0 8446400 -0.0065533945 -0.0065533945 2.3369463e-07 1.5844351e-06 -1.2980287e-07 -7.5354833e-07 -0.0065533945 0 8446500 -0.0065533952 -0.0065533952 2.2975083e-07 1.5577589e-06 -1.2756985e-07 -7.409365e-07 -0.0065533952 0 8446600 -0.0065533958 -0.0065533958 2.2590221e-07 1.5317541e-06 -1.2539499e-07 -7.2865253e-07 -0.0065533958 0 8446700 -0.0065533964 -0.0065533964 2.2214627e-07 1.5064007e-06 -1.2327639e-07 -7.1668548e-07 -0.0065533964 0 8446800 -0.006553397 -0.006553397 2.1848057e-07 1.4816788e-06 -1.2121223e-07 -7.0502487e-07 -0.006553397 0 8446900 -0.0065533976 -0.0065533976 2.1490274e-07 1.4575696e-06 -1.1920075e-07 -6.936606e-07 -0.0065533976 0 8447000 -0.0065533982 -0.0065533982 2.1141047e-07 1.4340546e-06 -1.1724026e-07 -6.8258298e-07 -0.0065533982 0 8447100 -0.0065533988 -0.0065533988 2.0800145e-07 1.4111162e-06 -1.1532917e-07 -6.7178271e-07 -0.0065533988 0 8447200 -0.0065533994 -0.0065533994 2.0467351e-07 1.3887372e-06 -1.1346587e-07 -6.6125083e-07 -0.0065533994 0 8447300 -0.0065534 -0.0065534 2.0142449e-07 1.366901e-06 -1.1164886e-07 -6.5097871e-07 -0.0065534 0 8447400 -0.0065534005 -0.0065534005 1.9825227e-07 1.3455916e-06 -1.098767e-07 -6.4095807e-07 -0.0065534005 0 8447500 -0.0065534011 -0.0065534011 1.9515482e-07 1.3247934e-06 -1.0814799e-07 -6.3118095e-07 -0.0065534011 0 8447600 -0.0065534016 -0.0065534016 1.9213013e-07 1.3044914e-06 -1.0646138e-07 -6.2163966e-07 -0.0065534016 0 8447700 -0.0065534022 -0.0065534022 1.8917628e-07 1.2846712e-06 -1.0481556e-07 -6.123268e-07 -0.0065534022 0 8447800 -0.0065534027 -0.0065534027 1.8629136e-07 1.2653186e-06 -1.0320929e-07 -6.0323528e-07 -0.0065534027 0 8447900 -0.0065534033 -0.0065534033 1.8347351e-07 1.2464202e-06 -1.0164137e-07 -5.9435824e-07 -0.0065534033 0 8448000 -0.0065534038 -0.0065534038 1.8072097e-07 1.2279626e-06 -1.0011061e-07 -5.8568908e-07 -0.0065534038 0 8448100 -0.0065534043 -0.0065534043 1.7803197e-07 1.2099332e-06 -9.8615894e-08 -5.7722144e-07 -0.0065534043 0 8448200 -0.0065534048 -0.0065534048 1.7540481e-07 1.1923198e-06 -9.715614e-08 -5.689492e-07 -0.0065534048 0 8448300 -0.0065534053 -0.0065534053 1.7283784e-07 1.1751103e-06 -9.5730306e-08 -5.6086644e-07 -0.0065534053 0 8448400 -0.0065534058 -0.0065534058 1.7032945e-07 1.1582932e-06 -9.4337382e-08 -5.5296746e-07 -0.0065534058 0 8448500 -0.0065534063 -0.0065534063 1.6787807e-07 1.1418574e-06 -9.2976387e-08 -5.4524681e-07 -0.0065534063 0 8448600 -0.0065534068 -0.0065534068 1.6548217e-07 1.125792e-06 -9.1646379e-08 -5.3769916e-07 -0.0065534068 0 8448700 -0.0065534073 -0.0065534073 1.6314026e-07 1.1100867e-06 -9.0346457e-08 -5.3031941e-07 -0.0065534073 0 8448800 -0.0065534077 -0.0065534077 1.6085093e-07 1.0947311e-06 -8.9075732e-08 -5.2310262e-07 -0.0065534077 0 8448900 -0.0065534082 -0.0065534082 1.5861274e-07 1.0797156e-06 -8.7833368e-08 -5.1604405e-07 -0.0065534082 0 8449000 -0.0065534087 -0.0065534087 1.5642435e-07 1.0650307e-06 -8.6618542e-08 -5.0913909e-07 -0.0065534087 0 8449100 -0.0065534091 -0.0065534091 1.5428443e-07 1.0506671e-06 -8.5430447e-08 -5.0238331e-07 -0.0065534091 0 8449200 -0.0065534096 -0.0065534096 1.5219167e-07 1.0366158e-06 -8.426835e-08 -4.9577247e-07 -0.0065534096 0 8449300 -0.00655341 -0.00655341 1.5014485e-07 1.0228684e-06 -8.3131482e-08 -4.8930237e-07 -0.00655341 0 8449400 -0.0065534105 -0.0065534105 1.4814272e-07 1.0094164e-06 -8.2019141e-08 -4.8296907e-07 -0.0065534105 0 8449500 -0.0065534109 -0.0065534109 1.4618411e-07 9.9625166e-07 -8.0930639e-08 -4.7676869e-07 -0.0065534109 0 8449600 -0.0065534113 -0.0065534113 1.4426787e-07 9.833664e-07 -7.9865298e-08 -4.7069748e-07 -0.0065534113 0 8449700 -0.0065534118 -0.0065534118 1.4239288e-07 9.7075299e-07 -7.8822479e-08 -4.6475187e-07 -0.0065534118 0 8449800 -0.0065534122 -0.0065534122 1.4055804e-07 9.5840408e-07 -7.7801563e-08 -4.5892839e-07 -0.0065534122 0 8449900 -0.0065534126 -0.0065534126 1.3876231e-07 9.4631249e-07 -7.6801927e-08 -4.5322363e-07 -0.0065534126 0 8450000 -0.006553413 -0.006553413 1.3700465e-07 9.344713e-07 -7.5823006e-08 -4.4763436e-07 -0.006553413 0 8450100 -0.0065534134 -0.0065534134 1.3528406e-07 9.2287384e-07 -7.4864218e-08 -4.4215743e-07 -0.0065534134 0 8450160 -0.0065534137 -0.0065534137 1.3426911e-07 9.1602962e-07 -7.4298381e-08 -4.3892391e-07 -0.0065534137 0 Loop time of 43.9608 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655330471622 -0.00655341366923 -0.00655341367328 Force two-norm initial, final = 2.25527e-05 2.01352e-06 Force max component initial, final = 2.05196e-05 4.78078e-07 Final line search alpha, max atom move = 1 4.78078e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.782 | 39.782 | 39.782 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1245 | 1.1245 | 1.1245 | 0.0 | 2.56 Output | 0.0034418 | 0.0034418 | 0.0034418 | 0.0 | 0.01 Modify | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.02 Other | | 3.039 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8450160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8450160 -0.006552153 -0.006552153 0.0017769777 -0.0012982217 0.001380412 0.0052487427 -0.006552153 0 8450200 -0.0065521551 -0.0065521551 6.4445949e-06 -0.00018996786 5.0426913e-05 0.00015887474 -0.0065521551 0 8450300 -0.0065521568 -0.0065521568 6.3777826e-07 4.1108525e-06 -1.2605097e-07 -2.0714667e-06 -0.0065521568 0 8450400 -0.0065521585 -0.0065521585 6.2463752e-07 4.3616913e-06 -4.2248848e-07 -2.0652903e-06 -0.0065521585 0 8450500 -0.0065521601 -0.0065521601 6.1160882e-07 4.2524287e-06 -4.1162735e-07 -2.0059749e-06 -0.0065521601 0 8450600 -0.0065521616 -0.0065521616 5.9880925e-07 4.1457032e-06 -4.0024793e-07 -1.9490275e-06 -0.0065521616 0 8450700 -0.0065521631 -0.0065521631 5.8624322e-07 4.0423385e-06 -3.892857e-07 -1.8943232e-06 -0.0065521631 0 8450800 -0.0065521646 -0.0065521646 5.739135e-07 3.9422201e-06 -3.787249e-07 -1.8417547e-06 -0.0065521646 0 8450900 -0.006552166 -0.006552166 5.6182205e-07 3.845235e-06 -3.6854793e-07 -1.7912209e-06 -0.006552166 0 8451000 -0.0065521674 -0.0065521674 5.4997009e-07 3.7512745e-06 -3.587381e-07 -1.7426261e-06 -0.0065521674 0 8451100 -0.0065521687 -0.0065521687 5.3835817e-07 3.6602339e-06 -3.4927955e-07 -1.6958798e-06 -0.0065521687 0 8451200 -0.0065521699 -0.0065521699 5.2698628e-07 3.5720124e-06 -3.4015721e-07 -1.6508963e-06 -0.0065521699 0 8451300 -0.0065521712 -0.0065521712 5.1585384e-07 3.486513e-06 -3.3135678e-07 -1.6075947e-06 -0.0065521712 0 8451400 -0.0065521724 -0.0065521724 5.0495979e-07 3.4036422e-06 -3.2286465e-07 -1.5658982e-06 -0.0065521724 0 8451500 -0.0065521735 -0.0065521735 4.9430268e-07 3.3233101e-06 -3.1466787e-07 -1.5257341e-06 -0.0065521735 0 8451600 -0.0065521747 -0.0065521747 4.8388066e-07 3.2454298e-06 -3.0675414e-07 -1.4870337e-06 -0.0065521747 0 8451700 -0.0065521758 -0.0065521758 4.7369154e-07 3.1699179e-06 -2.9911175e-07 -1.4497315e-06 -0.0065521758 0 8451800 -0.0065521768 -0.0065521768 4.6373282e-07 3.0966938e-06 -2.9172956e-07 -1.4137658e-06 -0.0065521768 0 8451900 -0.0065521779 -0.0065521779 4.5400178e-07 3.0256801e-06 -2.8459693e-07 -1.3790779e-06 -0.0065521779 0 8452000 -0.0065521789 -0.0065521789 4.4449545e-07 2.9568021e-06 -2.7770377e-07 -1.345612e-06 -0.0065521789 0 8452100 -0.0065521799 -0.0065521799 4.3521064e-07 2.8899877e-06 -2.7104043e-07 -1.3133153e-06 -0.0065521799 0 8452200 -0.0065521808 -0.0065521808 4.2614404e-07 2.8251675e-06 -2.6459773e-07 -1.2821376e-06 -0.0065521808 0 8452300 -0.0065521818 -0.0065521818 4.1729215e-07 2.7622746e-06 -2.5836691e-07 -1.2520313e-06 -0.0065521818 0 8452400 -0.0065521827 -0.0065521827 4.0865137e-07 2.7012446e-06 -2.523396e-07 -1.2229509e-06 -0.0065521827 0 8452500 -0.0065521836 -0.0065521836 4.0021801e-07 2.6420153e-06 -2.4650783e-07 -1.1948534e-06 -0.0065521836 0 8452600 -0.0065521844 -0.0065521844 3.9198828e-07 2.5845267e-06 -2.4086398e-07 -1.1676979e-06 -0.0065521844 0 8452700 -0.0065521853 -0.0065521853 3.8395833e-07 2.5287211e-06 -2.3540078e-07 -1.1414453e-06 -0.0065521853 0 8452800 -0.0065521861 -0.0065521861 3.7612424e-07 2.4745427e-06 -2.3011132e-07 -1.1160587e-06 -0.0065521861 0 8452900 -0.0065521869 -0.0065521869 3.684821e-07 2.4219378e-06 -2.2498892e-07 -1.0915026e-06 -0.0065521869 0 8453000 -0.0065521877 -0.0065521877 3.6102794e-07 2.3708546e-06 -2.2002726e-07 -1.0677435e-06 -0.0065521877 0 8453100 -0.0065521885 -0.0065521885 3.537578e-07 2.3212431e-06 -2.1522027e-07 -1.0447494e-06 -0.0065521885 0 8453200 -0.0065521893 -0.0065521893 3.466677e-07 2.273055e-06 -2.1056217e-07 -1.0224897e-06 -0.0065521893 0 8453300 -0.00655219 -0.00655219 3.3975368e-07 2.2262438e-06 -2.0604739e-07 -1.0009354e-06 -0.00655219 0 8453400 -0.0065521908 -0.0065521908 3.330118e-07 2.1807647e-06 -2.0167063e-07 -9.8005868e-07 -0.0065521908 0 8453500 -0.0065521915 -0.0065521915 3.2643814e-07 2.1365743e-06 -1.9742681e-07 -9.5983313e-07 -0.0065521915 0 8453600 -0.0065521922 -0.0065521922 3.200288e-07 2.0936309e-06 -1.9331106e-07 -9.4023347e-07 -0.0065521922 0 8453700 -0.0065521929 -0.0065521929 3.1377992e-07 2.0518941e-06 -1.8931873e-07 -9.2123562e-07 -0.0065521929 0 8453800 -0.0065521936 -0.0065521936 3.0768771e-07 2.011325e-06 -1.8544534e-07 -9.0281656e-07 -0.0065521936 0 8453900 -0.0065521942 -0.0065521942 3.0174837e-07 1.9718861e-06 -1.8168663e-07 -8.8495432e-07 -0.0065521942 0 8454000 -0.0065521949 -0.0065521949 2.959582e-07 1.933541e-06 -1.780385e-07 -8.6762789e-07 -0.0065521949 0 8454100 -0.0065521955 -0.0065521955 2.9031354e-07 1.8962548e-06 -1.7449699e-07 -8.508172e-07 -0.0065521955 0 8454200 -0.0065521962 -0.0065521962 2.8481077e-07 1.8599937e-06 -1.7105836e-07 -8.3450308e-07 -0.0065521962 0 8454300 -0.0065521968 -0.0065521968 2.7944634e-07 1.8247251e-06 -1.6771898e-07 -8.1866715e-07 -0.0065521968 0 8454400 -0.0065521974 -0.0065521974 2.7421676e-07 1.7904175e-06 -1.6447538e-07 -8.0329188e-07 -0.0065521974 0 8454500 -0.006552198 -0.006552198 2.691186e-07 1.7570405e-06 -1.6132422e-07 -7.8836045e-07 -0.006552198 0 8454600 -0.0065521986 -0.0065521986 2.6414849e-07 1.7245646e-06 -1.5826232e-07 -7.7385682e-07 -0.0065521986 0 8454700 -0.0065521992 -0.0065521992 2.5930315e-07 1.6929616e-06 -1.5528659e-07 -7.5976555e-07 -0.0065521992 0 8454800 -0.0065521998 -0.0065521998 2.5457933e-07 1.662204e-06 -1.5239409e-07 -7.4607191e-07 -0.0065521998 0 8454900 -0.0065522004 -0.0065522004 2.4997387e-07 1.6322654e-06 -1.4958198e-07 -7.3276178e-07 -0.0065522004 0 8455000 -0.0065522009 -0.0065522009 2.4548366e-07 1.6031202e-06 -1.4684755e-07 -7.1982163e-07 -0.0065522009 0 8455100 -0.0065522015 -0.0065522015 2.4110568e-07 1.5747437e-06 -1.4418817e-07 -7.0723846e-07 -0.0065522015 0 8455200 -0.006552202 -0.006552202 2.3683697e-07 1.5471121e-06 -1.4160133e-07 -6.9499984e-07 -0.006552202 0 8455300 -0.0065522025 -0.0065522025 2.326746e-07 1.5202023e-06 -1.390846e-07 -6.8309384e-07 -0.0065522025 0 8455400 -0.0065522031 -0.0065522031 2.2861576e-07 1.493992e-06 -1.3663566e-07 -6.7150901e-07 -0.0065522031 0 8455500 -0.0065522036 -0.0065522036 2.2465768e-07 1.4684597e-06 -1.3425228e-07 -6.6023437e-07 -0.0065522036 0 8455600 -0.0065522041 -0.0065522041 2.2079766e-07 1.4435846e-06 -1.3193229e-07 -6.4925937e-07 -0.0065522041 0 8455700 -0.0065522046 -0.0065522046 2.1703306e-07 1.4193467e-06 -1.2967363e-07 -6.3857388e-07 -0.0065522046 0 8455800 -0.0065522051 -0.0065522051 2.1336131e-07 1.3957264e-06 -1.2747429e-07 -6.2816818e-07 -0.0065522051 0 8455900 -0.0065522056 -0.0065522056 2.097799e-07 1.372705e-06 -1.2533236e-07 -6.1803294e-07 -0.0065522056 0 8456000 -0.0065522061 -0.0065522061 2.062864e-07 1.3502644e-06 -1.2324599e-07 -6.0815918e-07 -0.0065522061 0 8456100 -0.0065522066 -0.0065522066 2.0287841e-07 1.3283869e-06 -1.2121339e-07 -5.9853827e-07 -0.0065522066 0 8456200 -0.0065522071 -0.0065522071 1.9955361e-07 1.3070556e-06 -1.1923287e-07 -5.8916194e-07 -0.0065522071 0 8456300 -0.0065522075 -0.0065522075 1.9630974e-07 1.2862542e-06 -1.1730275e-07 -5.8002221e-07 -0.0065522075 0 8456400 -0.006552208 -0.006552208 1.9314459e-07 1.2659666e-06 -1.1542144e-07 -5.711114e-07 -0.006552208 0 8456500 -0.0065522084 -0.0065522084 1.9005603e-07 1.2461777e-06 -1.1358741e-07 -5.6242216e-07 -0.0065522084 0 8456600 -0.0065522089 -0.0065522089 1.8704196e-07 1.2268724e-06 -1.1179918e-07 -5.5394738e-07 -0.0065522089 0 8456700 -0.0065522093 -0.0065522093 1.8410035e-07 1.2080366e-06 -1.1005531e-07 -5.4568022e-07 -0.0065522093 0 8456800 -0.0065522098 -0.0065522098 1.8122922e-07 1.1896562e-06 -1.0835444e-07 -5.3761414e-07 -0.0065522098 0 8456900 -0.0065522102 -0.0065522102 1.7842665e-07 1.171718e-06 -1.0669524e-07 -5.2974279e-07 -0.0065522102 0 8457000 -0.0065522107 -0.0065522107 1.7569075e-07 1.1542088e-06 -1.0507642e-07 -5.2206007e-07 -0.0065522107 0 8457100 -0.0065522111 -0.0065522111 1.7301972e-07 1.1371161e-06 -1.0349675e-07 -5.1456014e-07 -0.0065522111 0 8457200 -0.0065522115 -0.0065522115 1.7041177e-07 1.1204277e-06 -1.0195504e-07 -5.0723732e-07 -0.0065522115 0 8457300 -0.0065522119 -0.0065522119 1.6786519e-07 1.1041319e-06 -1.0045014e-07 -5.0008615e-07 -0.0065522119 0 8457400 -0.0065522123 -0.0065522123 1.6537829e-07 1.0882172e-06 -9.8980931e-08 -4.9310142e-07 -0.0065522123 0 8457500 -0.0065522127 -0.0065522127 1.6294945e-07 1.0726727e-06 -9.7546351e-08 -4.8627802e-07 -0.0065522127 0 8457600 -0.0065522131 -0.0065522131 1.6057709e-07 1.0574877e-06 -9.6145357e-08 -4.796111e-07 -0.0065522131 0 8457700 -0.0065522135 -0.0065522135 1.5825965e-07 1.0426519e-06 -9.4776966e-08 -4.7309596e-07 -0.0065522135 0 8457800 -0.0065522139 -0.0065522139 1.5599566e-07 1.0281552e-06 -9.344018e-08 -4.6672802e-07 -0.0065522139 0 8457900 -0.0065522143 -0.0065522143 1.5378365e-07 1.013988e-06 -9.2134102e-08 -4.6050293e-07 -0.0065522143 0 8458000 -0.0065522147 -0.0065522147 1.5162221e-07 1.0001409e-06 -9.0857805e-08 -4.5441645e-07 -0.0065522147 0 8458100 -0.0065522151 -0.0065522151 1.4950996e-07 9.8660482e-07 -8.9610425e-08 -4.4846451e-07 -0.0065522151 0 8458200 -0.0065522155 -0.0065522155 1.4744557e-07 9.7337102e-07 -8.839113e-08 -4.4264318e-07 -0.0065522155 0 8458300 -0.0065522159 -0.0065522159 1.4542774e-07 9.6043097e-07 -8.7199095e-08 -4.3694864e-07 -0.0065522159 0 8458400 -0.0065522162 -0.0065522162 1.4345521e-07 9.4777643e-07 -8.6033551e-08 -4.3137724e-07 -0.0065522162 0 8458500 -0.0065522166 -0.0065522166 1.4152677e-07 9.3539943e-07 -8.4893721e-08 -4.259254e-07 -0.0065522166 0 8458600 -0.006552217 -0.006552217 1.3964122e-07 9.2329225e-07 -8.3778872e-08 -4.2058973e-07 -0.006552217 0 8458700 -0.0065522173 -0.0065522173 1.3779739e-07 9.114474e-07 -8.26883e-08 -4.1536692e-07 -0.0065522173 0 8458800 -0.0065522177 -0.0065522177 1.3599417e-07 8.998576e-07 -8.162132e-08 -4.1025375e-07 -0.0065522177 0 8458900 -0.006552218 -0.006552218 1.3423049e-07 8.8851587e-07 -8.0577246e-08 -4.0524716e-07 -0.006552218 0 8459000 -0.0065522184 -0.0065522184 1.3250525e-07 8.7741537e-07 -7.9555467e-08 -4.0034415e-07 -0.0065522184 0 8459100 -0.0065522187 -0.0065522187 1.3081746e-07 8.6654954e-07 -7.8555343e-08 -3.9554183e-07 -0.0065522187 0 8459200 -0.0065522191 -0.0065522191 1.2916609e-07 8.5591195e-07 -7.7576267e-08 -3.9083741e-07 -0.0065522191 0 8459300 -0.0065522194 -0.0065522194 1.2755018e-07 8.4549642e-07 -7.661767e-08 -3.862282e-07 -0.0065522194 0 8459400 -0.0065522197 -0.0065522197 1.2596881e-07 8.3529698e-07 -7.5678977e-08 -3.8171158e-07 -0.0065522197 0 8459500 -0.0065522201 -0.0065522201 1.2442103e-07 8.2530776e-07 -7.4759648e-08 -3.7728503e-07 -0.0065522201 0 8459600 -0.0065522204 -0.0065522204 1.2290596e-07 8.1552316e-07 -7.3859159e-08 -3.7294612e-07 -0.0065522204 0 8459700 -0.0065522207 -0.0065522207 1.2142275e-07 8.0593769e-07 -7.2976985e-08 -3.6869246e-07 -0.0065522207 0 8459800 -0.0065522211 -0.0065522211 1.1997054e-07 7.9654606e-07 -7.2112649e-08 -3.6452178e-07 -0.0065522211 0 8459900 -0.0065522214 -0.0065522214 1.1854853e-07 7.8734312e-07 -7.1265659e-08 -3.6043187e-07 -0.0065522214 0 8460000 -0.0065522217 -0.0065522217 1.1715594e-07 7.7832392e-07 -7.0435538e-08 -3.5642055e-07 -0.0065522217 0 8460100 -0.006552222 -0.006552222 1.1579198e-07 7.6948358e-07 -6.9621856e-08 -3.524858e-07 -0.006552222 0 8460160 -0.0065522222 -0.0065522222 1.1498703e-07 7.642633e-07 -6.9141361e-08 -3.5016085e-07 -0.0065522222 0 Loop time of 43.8634 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655215303503 -0.00655222218835 -0.00655222219147 Force two-norm initial, final = 1.53552e-05 1.76604e-06 Force max component initial, final = 1.38726e-05 4.04715e-07 Final line search alpha, max atom move = 1 4.04715e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0384 | 1.0384 | 1.0384 | 0.0 | 2.37 Output | 0.040137 | 0.040137 | 0.040137 | 0.0 | 0.09 Modify | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.02 Other | | 3.059 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8460160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8460160 -0.0065517082 -0.0065517082 0.00072864002 -0.00071578572 0.00050898293 0.0023927229 -0.0065517082 0 8460200 -0.0065517087 -0.0065517087 2.7820925e-06 -8.8372304e-05 2.091865e-05 7.5799932e-05 -0.0065517087 0 8460300 -0.0065517094 -0.0065517094 3.8594514e-07 2.2725368e-06 -9.4722338e-08 -1.019979e-06 -0.0065517094 0 8460400 -0.00655171 -0.00655171 3.7765674e-07 2.3835798e-06 -2.2891675e-07 -1.0216929e-06 -0.00655171 0 8460500 -0.0065517107 -0.0065517107 3.6950658e-07 2.3297127e-06 -2.2385768e-07 -9.9733524e-07 -0.0065517107 0 8460600 -0.0065517113 -0.0065517113 3.6156043e-07 2.2770461e-06 -2.1854302e-07 -9.7382176e-07 -0.0065517113 0 8460700 -0.0065517119 -0.0065517119 3.5381451e-07 2.2259569e-06 -2.1340078e-07 -9.5111258e-07 -0.0065517119 0 8460800 -0.0065517125 -0.0065517125 3.4626469e-07 2.1763937e-06 -2.0842551e-07 -9.2917414e-07 -0.0065517125 0 8460900 -0.0065517131 -0.0065517131 3.389068e-07 2.1283058e-06 -2.0361082e-07 -9.0797454e-07 -0.0065517131 0 8461000 -0.0065517137 -0.0065517137 3.3173666e-07 2.081644e-06 -1.9895061e-07 -8.8748347e-07 -0.0065517137 0 8461100 -0.0065517142 -0.0065517142 3.247501e-07 2.0363613e-06 -1.9443901e-07 -8.6767197e-07 -0.0065517142 0 8461200 -0.0065517148 -0.0065517148 3.1794294e-07 1.9924118e-06 -1.9007044e-07 -8.4851257e-07 -0.0065517148 0 8461300 -0.0065517153 -0.0065517153 3.1131107e-07 1.9497518e-06 -1.8583954e-07 -8.2997903e-07 -0.0065517153 0 8461400 -0.0065517158 -0.0065517158 3.0485037e-07 1.9083386e-06 -1.8174119e-07 -8.1204632e-07 -0.0065517158 0 8461500 -0.0065517163 -0.0065517163 2.9855679e-07 1.8681314e-06 -1.7777045e-07 -7.9469061e-07 -0.0065517163 0 8461600 -0.0065517168 -0.0065517168 2.9242628e-07 1.8290907e-06 -1.7392267e-07 -7.7788918e-07 -0.0065517168 0 8461700 -0.0065517173 -0.0065517173 2.8645487e-07 1.7911782e-06 -1.701933e-07 -7.6162033e-07 -0.0065517173 0 8461800 -0.0065517178 -0.0065517178 2.8063862e-07 1.7543573e-06 -1.6657808e-07 -7.4586335e-07 -0.0065517178 0 8461900 -0.0065517183 -0.0065517183 2.7497368e-07 1.7185923e-06 -1.6307282e-07 -7.3059846e-07 -0.0065517183 0 8462000 -0.0065517188 -0.0065517188 2.694562e-07 1.683849e-06 -1.5967359e-07 -7.158068e-07 -0.0065517188 0 8462100 -0.0065517192 -0.0065517192 2.6408246e-07 1.6500943e-06 -1.5637657e-07 -7.0147032e-07 -0.0065517192 0 8462200 -0.0065517197 -0.0065517197 2.5884874e-07 1.6172961e-06 -1.5317813e-07 -6.8757179e-07 -0.0065517197 0 8462300 -0.0065517201 -0.0065517201 2.5375143e-07 1.5854238e-06 -1.5007476e-07 -6.7409473e-07 -0.0065517201 0 8462400 -0.0065517206 -0.0065517206 2.4878698e-07 1.5544474e-06 -1.470631e-07 -6.6102337e-07 -0.0065517206 0 8462500 -0.006551721 -0.006551721 2.4395188e-07 1.5243382e-06 -1.4413993e-07 -6.4834266e-07 -0.006551721 0 8462600 -0.0065517214 -0.0065517214 2.3924274e-07 1.4950685e-06 -1.4130215e-07 -6.3603818e-07 -0.0065517214 0 8462700 -0.0065517218 -0.0065517218 2.3465618e-07 1.4666115e-06 -1.385468e-07 -6.2409612e-07 -0.0065517218 0 8462800 -0.0065517222 -0.0065517222 2.3018894e-07 1.4389411e-06 -1.3587102e-07 -6.1250327e-07 -0.0065517222 0 8462900 -0.0065517227 -0.0065517227 2.2583782e-07 1.4120325e-06 -1.3327206e-07 -6.0124699e-07 -0.0065517227 0 8463000 -0.0065517231 -0.0065517231 2.2159966e-07 1.3858614e-06 -1.3074731e-07 -5.9031513e-07 -0.0065517231 0 8463100 -0.0065517234 -0.0065517234 2.1747142e-07 1.3604046e-06 -1.282942e-07 -5.7969612e-07 -0.0065517234 0 8463200 -0.0065517238 -0.0065517238 2.134501e-07 1.3356394e-06 -1.2591031e-07 -5.6937881e-07 -0.0065517238 0 8463300 -0.0065517242 -0.0065517242 2.0953278e-07 1.3115442e-06 -1.2359331e-07 -5.5935252e-07 -0.0065517242 0 8463400 -0.0065517246 -0.0065517246 2.0571661e-07 1.2880978e-06 -1.2134092e-07 -5.4960703e-07 -0.0065517246 0 8463500 -0.006551725 -0.006551725 2.0199879e-07 1.2652799e-06 -1.19151e-07 -5.4013255e-07 -0.006551725 0 8463600 -0.0065517253 -0.0065517253 1.9837663e-07 1.243071e-06 -1.1702146e-07 -5.3091961e-07 -0.0065517253 0 8463700 -0.0065517257 -0.0065517257 1.9484747e-07 1.2214519e-06 -1.1495028e-07 -5.2195922e-07 -0.0065517257 0 8463800 -0.0065517261 -0.0065517261 1.9140873e-07 1.2004044e-06 -1.1293555e-07 -5.1324271e-07 -0.0065517261 0 8463900 -0.0065517264 -0.0065517264 1.8805791e-07 1.1799108e-06 -1.1097539e-07 -5.0476172e-07 -0.0065517264 0 8464000 -0.0065517268 -0.0065517268 1.8479254e-07 1.1599539e-06 -1.0906802e-07 -4.9650827e-07 -0.0065517268 0 8464100 -0.0065517271 -0.0065517271 1.8161027e-07 1.1405172e-06 -1.0721171e-07 -4.8847469e-07 -0.0065517271 0 8464200 -0.0065517275 -0.0065517275 1.7850874e-07 1.1215846e-06 -1.0540481e-07 -4.8065357e-07 -0.0065517275 0 8464300 -0.0065517278 -0.0065517278 1.7548571e-07 1.1031407e-06 -1.0364572e-07 -4.7303784e-07 -0.0065517278 0 8464400 -0.0065517281 -0.0065517281 1.7253899e-07 1.0851705e-06 -1.0193289e-07 -4.6562068e-07 -0.0065517281 0 8464500 -0.0065517285 -0.0065517285 1.6966643e-07 1.0676597e-06 -1.0026485e-07 -4.5839552e-07 -0.0065517285 0 8464600 -0.0065517288 -0.0065517288 1.6686595e-07 1.0505941e-06 -9.8640154e-08 -4.5135606e-07 -0.0065517288 0 8464700 -0.0065517291 -0.0065517291 1.6413552e-07 1.0339602e-06 -9.7057429e-08 -4.4449624e-07 -0.0065517291 0 8464800 -0.0065517294 -0.0065517294 1.6147318e-07 1.0177451e-06 -9.5515344e-08 -4.3781022e-07 -0.0065517294 0 8464900 -0.0065517298 -0.0065517298 1.5887702e-07 1.001936e-06 -9.4012608e-08 -4.3129238e-07 -0.0065517298 0 8465000 -0.0065517301 -0.0065517301 1.5634516e-07 9.865208e-07 -9.2548005e-08 -4.2493731e-07 -0.0065517301 0 8465100 -0.0065517304 -0.0065517304 1.5387582e-07 9.7148759e-07 -9.112032e-08 -4.1873982e-07 -0.0065517304 0 8465200 -0.0065517307 -0.0065517307 1.5146721e-07 9.5682496e-07 -8.9728406e-08 -4.1269491e-07 -0.0065517307 0 8465300 -0.006551731 -0.006551731 1.4911766e-07 9.4252185e-07 -8.8371159e-08 -4.0679772e-07 -0.006551731 0 8465400 -0.0065517313 -0.0065517313 1.4682548e-07 9.2856755e-07 -8.7047504e-08 -4.0104362e-07 -0.0065517313 0 8465500 -0.0065517316 -0.0065517316 1.4458906e-07 9.1495173e-07 -8.5756412e-08 -3.9542814e-07 -0.0065517316 0 8465600 -0.0065517319 -0.0065517319 1.4240685e-07 9.0166437e-07 -8.4496881e-08 -3.8994695e-07 -0.0065517319 0 8465700 -0.0065517322 -0.0065517322 1.4027731e-07 8.8869577e-07 -8.3267938e-08 -3.845959e-07 -0.0065517322 0 8465800 -0.0065517325 -0.0065517325 1.3819897e-07 8.7603656e-07 -8.2068667e-08 -3.7937097e-07 -0.0065517325 0 8465900 -0.0065517327 -0.0065517327 1.3617041e-07 8.6367767e-07 -8.0898161e-08 -3.7426829e-07 -0.0065517327 0 8466000 -0.006551733 -0.006551733 1.341902e-07 8.5161031e-07 -7.9755557e-08 -3.6928416e-07 -0.006551733 0 8466100 -0.0065517333 -0.0065517333 1.3225702e-07 8.3982599e-07 -7.8640001e-08 -3.6441494e-07 -0.0065517333 0 8466200 -0.0065517336 -0.0065517336 1.3036953e-07 8.283165e-07 -7.7550716e-08 -3.5965719e-07 -0.0065517336 0 8466300 -0.0065517339 -0.0065517339 1.2852647e-07 8.1707387e-07 -7.6486889e-08 -3.5500755e-07 -0.0065517339 0 8466400 -0.0065517341 -0.0065517341 1.2672661e-07 8.060904e-07 -7.5447768e-08 -3.504628e-07 -0.0065517341 0 8466500 -0.0065517344 -0.0065517344 1.2496873e-07 7.9535862e-07 -7.4432639e-08 -3.4601981e-07 -0.0065517344 0 8466600 -0.0065517347 -0.0065517347 1.2325165e-07 7.8487131e-07 -7.3440792e-08 -3.4167557e-07 -0.0065517347 0 8466700 -0.0065517349 -0.0065517349 1.2157426e-07 7.746215e-07 -7.2471524e-08 -3.3742718e-07 -0.0065517349 0 8466800 -0.0065517352 -0.0065517352 1.1993546e-07 7.646024e-07 -7.15242e-08 -3.3327183e-07 -0.0065517352 0 8466900 -0.0065517355 -0.0065517355 1.1833416e-07 7.5480747e-07 -7.059817e-08 -3.2920682e-07 -0.0065517355 0 8467000 -0.0065517357 -0.0065517357 1.1676934e-07 7.4523037e-07 -6.9692822e-08 -3.2522952e-07 -0.0065517357 0 8467100 -0.006551736 -0.006551736 1.1523999e-07 7.3586491e-07 -6.8807557e-08 -3.213374e-07 -0.006551736 0 8467200 -0.0065517362 -0.0065517362 1.1374513e-07 7.2670519e-07 -6.7941791e-08 -3.1752802e-07 -0.0065517362 0 8467300 -0.0065517365 -0.0065517365 1.1228381e-07 7.1774542e-07 -6.709498e-08 -3.1379901e-07 -0.0065517365 0 8467400 -0.0065517367 -0.0065517367 1.1085512e-07 7.0898002e-07 -6.6266577e-08 -3.1014809e-07 -0.0065517367 0 8467500 -0.006551737 -0.006551737 1.0945815e-07 7.0040357e-07 -6.5456062e-08 -3.0657307e-07 -0.006551737 0 8467600 -0.0065517372 -0.0065517372 1.0809204e-07 6.9201085e-07 -6.4662924e-08 -3.0307179e-07 -0.0065517372 0 8467700 -0.0065517375 -0.0065517375 1.0675595e-07 6.8379676e-07 -6.3886689e-08 -2.9964221e-07 -0.0065517375 0 8467800 -0.0065517377 -0.0065517377 1.0544907e-07 6.7575639e-07 -6.3126868e-08 -2.9628231e-07 -0.0065517377 0 8467900 -0.006551738 -0.006551738 1.041706e-07 6.6788498e-07 -6.2383004e-08 -2.9299018e-07 -0.006551738 0 8468000 -0.0065517382 -0.0065517382 1.0291976e-07 6.6017789e-07 -6.1654664e-08 -2.8976396e-07 -0.0065517382 0 8468100 -0.0065517384 -0.0065517384 1.0169581e-07 6.5263066e-07 -6.0941414e-08 -2.8660182e-07 -0.0065517384 0 8468200 -0.0065517387 -0.0065517387 1.0049803e-07 6.4523895e-07 -6.0242839e-08 -2.8350202e-07 -0.0065517387 0 8468300 -0.0065517389 -0.0065517389 9.9325718e-08 6.3799855e-07 -5.9558531e-08 -2.8046287e-07 -0.0065517389 0 8468400 -0.0065517391 -0.0065517391 9.8178186e-08 6.3090539e-07 -5.8888105e-08 -2.7748272e-07 -0.0065517391 0 8468500 -0.0065517394 -0.0065517394 9.7054769e-08 6.2395551e-07 -5.8231187e-08 -2.7456001e-07 -0.0065517394 0 8468600 -0.0065517396 -0.0065517396 9.5954832e-08 6.1714509e-07 -5.7587398e-08 -2.7169319e-07 -0.0065517396 0 8468700 -0.0065517398 -0.0065517398 9.4877727e-08 6.1047038e-07 -5.6956408e-08 -2.6888079e-07 -0.0065517398 0 8468800 -0.00655174 -0.00655174 9.382288e-08 6.0392783e-07 -5.633785e-08 -2.6612134e-07 -0.00655174 0 8468900 -0.0065517403 -0.0065517403 9.2789676e-08 5.9751392e-07 -5.5731407e-08 -2.6341348e-07 -0.0065517403 0 8469000 -0.0065517405 -0.0065517405 9.1777555e-08 5.9122526e-07 -5.5136753e-08 -2.6075585e-07 -0.0065517405 0 8469100 -0.0065517407 -0.0065517407 9.0785968e-08 5.8505859e-07 -5.4553558e-08 -2.5814713e-07 -0.0065517407 0 8469200 -0.0065517409 -0.0065517409 8.9814364e-08 5.790107e-07 -5.3981559e-08 -2.5558605e-07 -0.0065517409 0 8469300 -0.0065517411 -0.0065517411 8.8862212e-08 5.7307849e-07 -5.3420438e-08 -2.5307141e-07 -0.0065517411 0 8469400 -0.0065517413 -0.0065517413 8.7929033e-08 5.6725899e-07 -5.2869901e-08 -2.5060199e-07 -0.0065517413 0 8469500 -0.0065517415 -0.0065517415 8.7014316e-08 5.6154929e-07 -5.2329692e-08 -2.4817665e-07 -0.0065517415 0 8469600 -0.0065517418 -0.0065517418 8.6117581e-08 5.5594655e-07 -5.1799538e-08 -2.4579427e-07 -0.0065517418 0 8469700 -0.006551742 -0.006551742 8.5238366e-08 5.5044804e-07 -5.1279171e-08 -2.4345378e-07 -0.006551742 0 8469800 -0.0065517422 -0.0065517422 8.4376225e-08 5.4505113e-07 -5.0768352e-08 -2.411541e-07 -0.0065517422 0 8469900 -0.0065517424 -0.0065517424 8.3530709e-08 5.397532e-07 -5.0266836e-08 -2.3889424e-07 -0.0065517424 0 8470000 -0.0065517426 -0.0065517426 8.2701397e-08 5.3455177e-07 -4.9774385e-08 -2.3667319e-07 -0.0065517426 0 8470100 -0.0065517428 -0.0065517428 8.1887884e-08 5.2944442e-07 -4.9290759e-08 -2.3449001e-07 -0.0065517428 0 8470160 -0.0065517429 -0.0065517429 8.1407185e-08 5.2642417e-07 -4.9004734e-08 -2.3319788e-07 -0.0065517429 0 Loop time of 43.8826 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655170815113 -0.00655174290193 -0.00655174290393 Force two-norm initial, final = 7.23617e-06 1.41539e-06 Force max component initial, final = 6.32484e-06 3.0158e-07 Final line search alpha, max atom move = 1 3.0158e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.651 | 39.651 | 39.651 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95714 | 0.95714 | 0.95714 | 0.0 | 2.18 Output | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.09 Modify | 0.031193 | 0.031193 | 0.031193 | 0.0 | 0.07 Other | | 3.203 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8470160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8470160 -0.0065518265 -0.0065518265 -0.0001137328 3.3347691e-05 -5.6620304e-05 -0.00031792578 -0.0065518265 0 8470200 -0.0065518265 -0.0065518265 -3.1857487e-07 8.5545335e-06 2.4743013e-07 -9.7576883e-06 -0.0065518265 0 8470300 -0.0065518267 -0.0065518267 5.3075849e-08 3.8208868e-07 -4.3598568e-08 -1.7926256e-07 -0.0065518267 0 8470400 -0.0065518269 -0.0065518269 5.3024531e-08 3.6878128e-07 -3.4806104e-08 -1.7490158e-07 -0.0065518269 0 8470500 -0.0065518271 -0.0065518271 5.2967705e-08 3.677825e-07 -3.4668288e-08 -1.7421109e-07 -0.0065518271 0 8470600 -0.0065518273 -0.0065518273 5.2903763e-08 3.6678276e-07 -3.4557287e-08 -1.7351418e-07 -0.0065518273 0 8470700 -0.0065518275 -0.0065518275 5.2833006e-08 3.657538e-07 -3.4443956e-08 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-0.006551829 0 8471700 -0.0065518292 -0.0065518292 5.1815403e-08 3.5417024e-07 -3.3205447e-08 -1.6551858e-07 -0.0065518292 0 8471800 -0.0065518294 -0.0065518294 5.1688279e-08 3.5291033e-07 -3.3073513e-08 -1.6477198e-07 -0.0065518294 0 8471900 -0.0065518295 -0.0065518295 5.1557452e-08 3.5163639e-07 -3.294049e-08 -1.6402355e-07 -0.0065518295 0 8472000 -0.0065518297 -0.0065518297 5.1423101e-08 3.5034938e-07 -3.2806479e-08 -1.6327359e-07 -0.0065518297 0 8472100 -0.0065518299 -0.0065518299 5.1285432e-08 3.490502e-07 -3.267153e-08 -1.6252238e-07 -0.0065518299 0 8472200 -0.00655183 -0.00655183 5.1144613e-08 3.4773978e-07 -3.2535767e-08 -1.6177017e-07 -0.00655183 0 8472300 -0.0065518302 -0.0065518302 5.1000824e-08 3.4641893e-07 -3.2399223e-08 -1.6101723e-07 -0.0065518302 0 8472400 -0.0065518304 -0.0065518304 5.0854239e-08 3.4508849e-07 -3.226198e-08 -1.6026379e-07 -0.0065518304 0 8472500 -0.0065518305 -0.0065518305 5.0705006e-08 3.4374923e-07 -3.2124119e-08 -1.5951009e-07 -0.0065518305 0 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-2.5836129e-08 -1.2694349e-07 -0.0065518369 0 8477200 -0.006551837 -0.006551837 4.2586824e-08 2.797793e-07 -2.5709758e-08 -1.2630907e-07 -0.006551837 0 8477300 -0.0065518372 -0.0065518372 4.2414615e-08 2.785061e-07 -2.5584028e-08 -1.2567823e-07 -0.0065518372 0 8477400 -0.0065518373 -0.0065518373 4.2242978e-08 2.7723891e-07 -2.5458935e-08 -1.2505104e-07 -0.0065518373 0 8477500 -0.0065518374 -0.0065518374 4.2071931e-08 2.7597775e-07 -2.5334488e-08 -1.2442747e-07 -0.0065518374 0 8477600 -0.0065518375 -0.0065518375 4.1901487e-08 2.7472269e-07 -2.5210683e-08 -1.2380754e-07 -0.0065518375 0 8477700 -0.0065518376 -0.0065518376 4.173167e-08 2.7347377e-07 -2.5087529e-08 -1.2319123e-07 -0.0065518376 0 8477800 -0.0065518377 -0.0065518377 4.156248e-08 2.7223103e-07 -2.496503e-08 -1.2257856e-07 -0.0065518377 0 8477900 -0.0065518379 -0.0065518379 4.1393941e-08 2.7099451e-07 -2.4843181e-08 -1.2196951e-07 -0.0065518379 0 8478000 -0.006551838 -0.006551838 4.1226052e-08 2.6976423e-07 -2.4721994e-08 -1.2136408e-07 -0.006551838 0 8478100 -0.0065518381 -0.0065518381 4.1058848e-08 2.6854027e-07 -2.4601453e-08 -1.2076227e-07 -0.0065518381 0 8478200 -0.0065518382 -0.0065518382 4.0892299e-08 2.6732257e-07 -2.4481589e-08 -1.2016408e-07 -0.0065518382 0 8478300 -0.0065518383 -0.0065518383 4.0726452e-08 2.6611123e-07 -2.4362386e-08 -1.1956948e-07 -0.0065518383 0 8478400 -0.0065518384 -0.0065518384 4.0561304e-08 2.6490623e-07 -2.4243842e-08 -1.1897848e-07 -0.0065518384 0 8478500 -0.0065518385 -0.0065518385 4.0396853e-08 2.637076e-07 -2.4125967e-08 -1.1839107e-07 -0.0065518385 0 8478600 -0.0065518386 -0.0065518386 4.0233127e-08 2.6251536e-07 -2.400874e-08 -1.1780724e-07 -0.0065518386 0 8478700 -0.0065518388 -0.0065518388 4.0070118e-08 2.6132952e-07 -2.3892186e-08 -1.1722698e-07 -0.0065518388 0 8478800 -0.0065518389 -0.0065518389 3.9907836e-08 2.6015008e-07 -2.3776295e-08 -1.1665028e-07 -0.0065518389 0 8478900 -0.006551839 -0.006551839 3.9746296e-08 2.5897706e-07 -2.3661068e-08 -1.1607711e-07 -0.006551839 0 8479000 -0.0065518391 -0.0065518391 3.9585482e-08 2.5781046e-07 -2.3546507e-08 -1.155075e-07 -0.0065518391 0 8479100 -0.0065518392 -0.0065518392 3.9425415e-08 2.5665026e-07 -2.3432604e-08 -1.1494141e-07 -0.0065518392 0 8479200 -0.0065518393 -0.0065518393 3.9266108e-08 2.554965e-07 -2.3319361e-08 -1.1437882e-07 -0.0065518393 0 8479300 -0.0065518394 -0.0065518394 3.9107544e-08 2.5434915e-07 -2.3206789e-08 -1.1381973e-07 -0.0065518394 0 8479400 -0.0065518395 -0.0065518395 3.894974e-08 2.5320822e-07 -2.3094872e-08 -1.1326413e-07 -0.0065518395 0 8479500 -0.0065518396 -0.0065518396 3.8792699e-08 2.520737e-07 -2.2983614e-08 -1.1271199e-07 -0.0065518396 0 8479600 -0.0065518397 -0.0065518397 3.8636423e-08 2.5094557e-07 -2.2873014e-08 -1.1216329e-07 -0.0065518397 0 8479700 -0.0065518398 -0.0065518398 3.8480906e-08 2.4982384e-07 -2.2763066e-08 -1.1161806e-07 -0.0065518398 0 8479800 -0.0065518399 -0.0065518399 3.8326162e-08 2.487085e-07 -2.2653778e-08 -1.1107624e-07 -0.0065518399 0 8479900 -0.00655184 -0.00655184 3.8172181e-08 2.4759951e-07 -2.2545148e-08 -1.1053782e-07 -0.00655184 0 8480000 -0.0065518401 -0.0065518401 3.8018994e-08 2.464969e-07 -2.2437145e-08 -1.1000277e-07 -0.0065518401 0 8480100 -0.0065518402 -0.0065518402 3.7866563e-08 2.4540061e-07 -2.2329805e-08 -1.0947112e-07 -0.0065518402 0 8480160 -0.0065518403 -0.0065518403 3.7775479e-08 2.4474588e-07 -2.2265713e-08 -1.0915373e-07 -0.0065518403 0 Loop time of 43.6582 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655182646336 -0.00655184029317 -0.00655184029418 Force two-norm initial, final = 1.61621e-06 1.00466e-06 Force max component initial, final = 8.40441e-07 2.02854e-07 Final line search alpha, max atom move = 1 2.02854e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.216 | 39.216 | 39.216 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1484 | 1.1484 | 1.1484 | 0.0 | 2.63 Output | 0.0033896 | 0.0033896 | 0.0033896 | 0.0 | 0.01 Modify | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.30 Other | | 3.158 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8480160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8480160 -0.0065525001 -0.0065525001 -0.00093008111 0.00075460783 -0.00060196427 -0.0029428869 -0.0065525001 0 8480200 -0.0065525007 -0.0065525007 -3.3775385e-06 0.00010267514 -1.95231e-05 -9.3284654e-05 -0.0065525007 0 8480300 -0.0065525009 -0.0065525009 -3.3513077e-07 -1.372874e-06 -3.4336443e-08 4.0181817e-07 -0.0065525009 0 8480400 -0.0065525012 -0.0065525012 -3.2459195e-07 -1.5130391e-06 1.1456126e-07 4.2470201e-07 -0.0065525012 0 8480500 -0.0065525015 -0.0065525015 -3.1432735e-07 -1.4681426e-06 1.1175195e-07 4.1340859e-07 -0.0065525015 0 8480600 -0.0065525017 -0.0065525017 -3.0441667e-07 -1.4241428e-06 1.0854903e-07 4.0234379e-07 -0.0065525017 0 8480700 -0.006552502 -0.006552502 -2.9484648e-07 -1.3814751e-06 1.0542918e-07 3.915065e-07 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-3.3743385e-07 2.576549e-08 9.5696262e-08 -0.0065525072 0 8485400 -0.0065525072 -0.0065525072 -6.9842206e-08 -3.2692585e-07 2.4940566e-08 9.2458664e-08 -0.0065525072 0 8485500 -0.0065525073 -0.0065525073 -6.7755794e-08 -3.1671556e-07 2.4138921e-08 8.9309254e-08 -0.0065525073 0 8485600 -0.0065525073 -0.0065525073 -6.5729493e-08 -3.0679404e-07 2.3359894e-08 8.6245668e-08 -0.0065525073 0 8485700 -0.0065525074 -0.0065525074 -6.376141e-08 -2.9715268e-07 2.2602832e-08 8.3265621e-08 -0.0065525074 0 8485800 -0.0065525074 -0.0065525074 -6.1849711e-08 -2.877831e-07 2.1867107e-08 8.0366859e-08 -0.0065525074 0 8485900 -0.0065525075 -0.0065525075 -5.9992637e-08 -2.7867721e-07 2.1152095e-08 7.75472e-08 -0.0065525075 0 8486000 -0.0065525076 -0.0065525076 -5.8188486e-08 -2.6982715e-07 2.0457195e-08 7.4804502e-08 -0.0065525076 0 8486100 -0.0065525076 -0.0065525076 -5.6435593e-08 -2.6122531e-07 1.978185e-08 7.213668e-08 -0.0065525076 0 8486200 -0.0065525077 -0.0065525077 -5.473239e-08 -2.5286433e-07 1.9125472e-08 6.9541686e-08 -0.0065525077 0 8486300 -0.0065525077 -0.0065525077 -5.3077318e-08 -2.4473707e-07 1.8487536e-08 6.7017576e-08 -0.0065525077 0 8486400 -0.0065525078 -0.0065525078 -5.1468913e-08 -2.3683661e-07 1.7867485e-08 6.4562387e-08 -0.0065525078 0 8486500 -0.0065525078 -0.0065525078 -4.990572e-08 -2.2915625e-07 1.7264822e-08 6.2174266e-08 -0.0065525078 0 8486600 -0.0065525079 -0.0065525079 -4.8386368e-08 -2.2168949e-07 1.6679033e-08 5.9851348e-08 -0.0065525079 0 8486700 -0.0065525079 -0.0065525079 -4.6909497e-08 -2.1443003e-07 1.610965e-08 5.7591884e-08 -0.0065525079 0 8486800 -0.006552508 -0.006552508 -4.5473821e-08 -2.0737175e-07 1.5556186e-08 5.5394105e-08 -0.006552508 0 8486900 -0.006552508 -0.006552508 -4.4078097e-08 -2.005088e-07 1.5018175e-08 5.3256335e-08 -0.006552508 0 8487000 -0.0065525081 -0.0065525081 -4.2721091e-08 -1.938354e-07 1.4495191e-08 5.1176941e-08 -0.0065525081 0 8487100 -0.0065525081 -0.0065525081 -4.1401645e-08 -1.8734603e-07 1.3986792e-08 4.9154299e-08 -0.0065525081 0 8487200 -0.0065525082 -0.0065525082 -4.0118624e-08 -1.8103527e-07 1.3492558e-08 4.7186836e-08 -0.0065525082 0 8487300 -0.0065525082 -0.0065525082 -3.8870938e-08 -1.7489794e-07 1.3012074e-08 4.5273055e-08 -0.0065525082 0 8487400 -0.0065525083 -0.0065525083 -3.7657513e-08 -1.6892897e-07 1.254496e-08 4.3411476e-08 -0.0065525083 0 8487500 -0.0065525083 -0.0065525083 -3.6477331e-08 -1.6312347e-07 1.2090823e-08 4.1600649e-08 -0.0065525083 0 8487600 -0.0065525083 -0.0065525083 -3.5329405e-08 -1.5747669e-07 1.1649287e-08 3.9839187e-08 -0.0065525083 0 8487700 -0.0065525084 -0.0065525084 -3.4212771e-08 -1.5198401e-07 1.1219985e-08 3.8125713e-08 -0.0065525084 0 8487800 -0.0065525084 -0.0065525084 -3.3126484e-08 -1.4664099e-07 1.0802597e-08 3.6458935e-08 -0.0065525084 0 8487900 -0.0065525085 -0.0065525085 -3.2069667e-08 -1.4144329e-07 1.0396755e-08 3.4837531e-08 -0.0065525085 0 8488000 -0.0065525085 -0.0065525085 -3.1041448e-08 -1.3638673e-07 1.0002121e-08 3.3260261e-08 -0.0065525085 0 8488100 -0.0065525086 -0.0065525086 -3.0040976e-08 -1.3146722e-07 9.6183855e-09 3.1725909e-08 -0.0065525086 0 8488200 -0.0065525086 -0.0065525086 -2.9067424e-08 -1.2668084e-07 9.2452641e-09 3.0233301e-08 -0.0065525086 0 8488300 -0.0065525087 -0.0065525087 -2.8120037e-08 -1.2202377e-07 8.8824031e-09 2.8781253e-08 -0.0065525087 0 8488400 -0.0065525087 -0.0065525087 -2.7198024e-08 -1.174923e-07 8.5295399e-09 2.7368685e-08 -0.0065525087 0 8488500 -0.0065525087 -0.0065525087 -2.6300651e-08 -1.1308282e-07 8.1863827e-09 2.5994483e-08 -0.0065525087 0 8488600 -0.0065525088 -0.0065525088 -2.54272e-08 -1.0879186e-07 7.8526622e-09 2.4657597e-08 -0.0065525088 0 8488700 -0.0065525088 -0.0065525088 -2.457698e-08 -1.0461604e-07 7.5281013e-09 2.3357002e-08 -0.0065525088 0 8488800 -0.0065525089 -0.0065525089 -2.3749327e-08 -1.005521e-07 7.2124294e-09 2.2091691e-08 -0.0065525089 0 8488900 -0.0065525089 -0.0065525089 -2.2943577e-08 -9.6596849e-08 6.9054202e-09 2.0860698e-08 -0.0065525089 0 8489000 -0.0065525089 -0.0065525089 -2.2159103e-08 -9.2747199e-08 6.6068111e-09 1.9663078e-08 -0.0065525089 0 8489100 -0.006552509 -0.006552509 -2.1395296e-08 -8.9000156e-08 6.3163663e-09 1.8497901e-08 -0.006552509 0 8489200 -0.006552509 -0.006552509 -2.0651564e-08 -8.5352852e-08 6.0338568e-09 1.7364302e-08 -0.006552509 0 8489300 -0.0065525091 -0.0065525091 -1.9927339e-08 -8.1802455e-08 5.7590507e-09 1.6261388e-08 -0.0065525091 0 8489400 -0.0065525091 -0.0065525091 -1.9222056e-08 -7.834624e-08 5.4917438e-09 1.5188329e-08 -0.0065525091 0 8489500 -0.0065525091 -0.0065525091 -1.8535184e-08 -7.4981566e-08 5.2317138e-09 1.4144301e-08 -0.0065525091 0 8489600 -0.0065525092 -0.0065525092 -1.7866195e-08 -7.1705856e-08 4.9787602e-09 1.3128512e-08 -0.0065525092 0 8489700 -0.0065525092 -0.0065525092 -1.7214587e-08 -6.8516636e-08 4.7326895e-09 1.2140185e-08 -0.0065525092 0 8489800 -0.0065525093 -0.0065525093 -1.657987e-08 -6.5411484e-08 4.4933001e-09 1.1178575e-08 -0.0065525093 0 8489900 -0.0065525093 -0.0065525093 -1.5961575e-08 -6.2388065e-08 4.260399e-09 1.0242942e-08 -0.0065525093 0 8490000 -0.0065525093 -0.0065525093 -1.5359229e-08 -5.9444089e-08 4.0338161e-09 9.3325853e-09 -0.0065525093 0 8490100 -0.0065525094 -0.0065525094 -1.4772393e-08 -5.6577367e-08 3.8133769e-09 8.4468099e-09 -0.0065525094 0 8490160 -0.0065525094 -0.0065525094 -1.4427552e-08 -5.4893508e-08 3.6839883e-09 7.9268638e-09 -0.0065525094 0 Loop time of 45.3148 on 1 procs for 10000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655250013971 -0.00655250939513 -0.0065525093955 Force two-norm initial, final = 8.36773e-06 6.10295e-07 Force max component initial, final = 7.77954e-06 1.15804e-07 Final line search alpha, max atom move = 1 1.15804e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.128 | 41.128 | 41.128 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62488 | 0.62488 | 0.62488 | 0.0 | 1.38 Output | 0.0035906 | 0.0035906 | 0.0035906 | 0.0 | 0.01 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.24 Other | | 3.449 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8490160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8490160 -0.0065538244 -0.0065538244 -0.0018630455 0.001374807 -0.0014969391 -0.0054670045 -0.0065538244 0 8490200 -0.0065538263 -0.0065538263 -6.790063e-06 0.00020478506 -5.707752e-05 -0.00016807773 -0.0065538263 0 8490300 -0.0065538272 -0.0065538272 -7.5476343e-07 -2.8087719e-06 -1.5891137e-07 7.0339293e-07 -0.0065538272 0 8490400 -0.0065538281 -0.0065538281 -7.3222503e-07 -3.1216047e-06 1.7211216e-07 7.5281746e-07 -0.0065538281 0 8490500 -0.006553829 -0.006553829 -7.1027753e-07 -3.0408436e-06 1.6937519e-07 7.4063578e-07 -0.006553829 0 8490600 -0.0065538298 -0.0065538298 -6.8912229e-07 -2.9613919e-06 1.656591e-07 7.2836587e-07 -0.0065538298 0 8490700 -0.0065538306 -0.0065538306 -6.6872649e-07 -2.8842106e-06 1.6199841e-07 7.1603272e-07 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-0.0065538478 -0.0065538478 -7.7051108e-08 -3.6284226e-07 2.1012417e-08 1.1067652e-07 -0.0065538478 0 8500000 -0.0065538478 -0.0065538478 -7.5651355e-08 -3.5622513e-07 2.06125e-08 1.0865856e-07 -0.0065538478 0 8500100 -0.0065538478 -0.0065538478 -7.4283746e-08 -3.4975827e-07 2.0221883e-08 1.0668515e-07 -0.0065538478 0 8500160 -0.0065538479 -0.0065538479 -7.3478249e-08 -3.4594864e-07 1.9991867e-08 1.0552203e-07 -0.0065538479 0 Loop time of 46.4907 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655382442057 -0.00655384785667 -0.00655384785699 Force two-norm initial, final = 1.57434e-05 5.65297e-07 Force max component initial, final = 1.44511e-05 1.12445e-07 Final line search alpha, max atom move = 1 1.12445e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.93 | 41.93 | 41.93 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1039 | 1.1039 | 1.1039 | 0.0 | 2.37 Output | 0.023837 | 0.023837 | 0.023837 | 0.0 | 0.05 Modify | 0.090786 | 0.090786 | 0.090786 | 0.0 | 0.20 Other | | 3.342 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8500160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8500160 -0.0065555346 -0.0065555346 -0.002369167 0.0020853077 -0.0016496233 -0.0075431855 -0.0065555346 0 8500200 -0.0065555381 -0.0065555381 -8.8221024e-06 0.00027853248 -6.2541969e-05 -0.00024245682 -0.0065555381 0 8500300 -0.0065555402 -0.0065555402 -1.1266824e-06 -3.740764e-06 -3.2763487e-07 6.883516e-07 -0.0065555402 0 8500400 -0.0065555421 -0.0065555421 -1.093275e-06 -4.1594333e-06 1.004383e-07 7.7917005e-07 -0.0065555421 0 8500500 -0.0065555439 -0.0065555439 -1.0608642e-06 -4.0586682e-06 1.0078932e-07 7.752863e-07 -0.0065555439 0 8500600 -0.0065555457 -0.0065555457 -1.0296621e-06 -3.9593599e-06 9.9730742e-08 7.70643e-07 -0.0065555457 0 8500700 -0.0065555474 -0.0065555474 -9.9961596e-07 -3.862774e-06 9.8606525e-08 7.6531957e-07 -0.0065555474 0 8500800 -0.006555549 -0.006555549 -9.7067486e-07 -3.7688363e-06 9.7427984e-08 7.5938376e-07 -0.006555549 0 8500900 -0.0065555505 -0.0065555505 -9.4279031e-07 -3.6774715e-06 9.620204e-08 7.5289852e-07 -0.0065555505 0 8501000 -0.0065555519 -0.0065555519 -9.1591634e-07 -3.5886061e-06 9.4935012e-08 7.4592208e-07 -0.0065555519 0 8501100 -0.0065555533 -0.0065555533 -8.9000926e-07 -3.502169e-06 9.3632766e-08 7.3850844e-07 -0.0065555533 0 8501200 -0.0065555546 -0.0065555546 -8.6502758e-07 -3.4180909e-06 9.2300676e-08 7.3070746e-07 -0.0065555546 0 8501300 -0.0065555559 -0.0065555559 -8.4093184e-07 -3.3363046e-06 9.0943697e-08 7.2256533e-07 -0.0065555559 0 8501400 -0.0065555571 -0.0065555571 -8.1768457e-07 -3.2567448e-06 8.9566376e-08 7.1412469e-07 -0.0065555571 0 8501500 -0.0065555582 -0.0065555582 -7.952501e-07 -3.1793481e-06 8.8172869e-08 7.054249e-07 -0.0065555582 0 8501600 -0.0065555594 -0.0065555594 -7.7359451e-07 -3.1040529e-06 8.6767025e-08 6.9650233e-07 -0.0065555594 0 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0 8509000 -0.0065555873 -0.0065555873 -1.5835059e-07 -6.9262026e-07 2.0384336e-08 1.9718415e-07 -0.0065555873 0 8509100 -0.0065555874 -0.0065555874 -1.5576991e-07 -6.8138457e-07 2.0016321e-08 1.9405854e-07 -0.0065555874 0 8509200 -0.0065555876 -0.0065555876 -1.5324819e-07 -6.7039934e-07 1.9656722e-08 1.9099805e-07 -0.0065555876 0 8509300 -0.0065555877 -0.0065555877 -1.5078384e-07 -6.5965806e-07 1.9305311e-08 1.8800123e-07 -0.0065555877 0 8509400 -0.0065555878 -0.0065555878 -1.4837525e-07 -6.4915438e-07 1.8961921e-08 1.850667e-07 -0.0065555878 0 8509500 -0.0065555879 -0.0065555879 -1.4602093e-07 -6.3888216e-07 1.8626339e-08 1.8219303e-07 -0.0065555879 0 8509600 -0.006555588 -0.006555588 -1.4371938e-07 -6.2883539e-07 1.8298378e-08 1.7937887e-07 -0.006555588 0 8509700 -0.0065555881 -0.0065555881 -1.4146916e-07 -6.1900824e-07 1.797786e-08 1.766229e-07 -0.0065555881 0 8509800 -0.0065555882 -0.0065555882 -1.3926892e-07 -6.0939512e-07 1.7664589e-08 1.7392378e-07 -0.0065555882 0 8509900 -0.0065555883 -0.0065555883 -1.3711727e-07 -5.9999047e-07 1.73584e-08 1.7128025e-07 -0.0065555883 0 8510000 -0.0065555884 -0.0065555884 -1.3501294e-07 -5.9078896e-07 1.7059109e-08 1.6869104e-07 -0.0065555884 0 8510100 -0.0065555885 -0.0065555885 -1.3295464e-07 -5.8178541e-07 1.6766558e-08 1.6615492e-07 -0.0065555885 0 8510160 -0.0065555886 -0.0065555886 -1.3174126e-07 -5.764762e-07 1.6594192e-08 1.6465822e-07 -0.0065555886 0 Loop time of 46.4769 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655553456547 -0.00655558860132 -0.00655558860231 Force two-norm initial, final = 2.16389e-05 9.9723e-07 Force max component initial, final = 1.99366e-05 2.51466e-07 Final line search alpha, max atom move = 1 2.51466e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.226 | 42.226 | 42.226 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2219 | 1.2219 | 1.2219 | 0.0 | 2.63 Output | 0.024808 | 0.024808 | 0.024808 | 0.0 | 0.05 Modify | 0.011027 | 0.011027 | 0.011027 | 0.0 | 0.02 Other | | 2.993 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8510160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510160 -0.0065576737 -0.0065576737 -0.0029082007 0.0026755289 -0.0021158597 -0.0092842712 -0.0065576737 0 8510200 -0.0065576793 -0.0065576793 -1.0840401e-05 0.00035530489 -8.6609508e-05 -0.00030121659 -0.0065576793 0 8510300 -0.0065576827 -0.0065576827 -1.4351554e-06 -4.044647e-06 -6.9316385e-07 4.3234448e-07 -0.0065576827 0 8510400 -0.0065576859 -0.0065576859 -1.3926366e-06 -4.6125906e-06 -1.3049533e-07 5.6517608e-07 -0.0065576859 0 8510500 -0.006557689 -0.006557689 -1.3514556e-06 -4.506227e-06 -1.2351548e-07 5.7537576e-07 -0.006557689 0 8510600 -0.0065576919 -0.0065576919 -1.3118506e-06 -4.4009877e-06 -1.1854593e-07 5.8398172e-07 -0.0065576919 0 8510700 -0.0065576947 -0.0065576947 -1.273751e-06 -4.2985405e-06 -1.1384478e-07 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3.369356e-07 -0.0065577584 0 8516200 -0.0065577589 -0.0065577589 -3.5124119e-07 -1.3585049e-06 -2.6712385e-08 3.314937e-07 -0.0065577589 0 8516300 -0.0065577594 -0.0065577594 -3.4478785e-07 -1.334213e-06 -2.6291165e-08 3.2614066e-07 -0.0065577594 0 8516400 -0.0065577598 -0.0065577598 -3.3850146e-07 -1.3104983e-06 -2.5882462e-08 3.208764e-07 -0.0065577598 0 8516500 -0.0065577603 -0.0065577603 -3.3237679e-07 -1.2873454e-06 -2.5485719e-08 3.1570069e-07 -0.0065577603 0 8516600 -0.0065577607 -0.0065577607 -3.2640879e-07 -1.2647392e-06 -2.510044e-08 3.1061326e-07 -0.0065577607 0 8516700 -0.0065577611 -0.0065577611 -3.2059258e-07 -1.2426653e-06 -2.4726128e-08 3.0561364e-07 -0.0065577611 0 8516800 -0.0065577616 -0.0065577616 -3.1492348e-07 -1.2211094e-06 -2.4362322e-08 3.0070132e-07 -0.0065577616 0 8516900 -0.006557762 -0.006557762 -3.0939699e-07 -1.200058e-06 -2.40086e-08 2.9587566e-07 -0.006557762 0 8517000 -0.0065577624 -0.0065577624 -3.0400871e-07 -1.1794976e-06 -2.3664524e-08 2.9113603e-07 -0.0065577624 0 8517100 -0.0065577628 -0.0065577628 -2.9875447e-07 -1.1594153e-06 -2.3329722e-08 2.8648159e-07 -0.0065577628 0 8517200 -0.0065577632 -0.0065577632 -2.936302e-07 -1.1397984e-06 -2.3003804e-08 2.8191158e-07 -0.0065577632 0 8517300 -0.0065577636 -0.0065577636 -2.8863199e-07 -1.1206346e-06 -2.2686424e-08 2.7742505e-07 -0.0065577636 0 8517400 -0.0065577639 -0.0065577639 -2.8375606e-07 -1.101912e-06 -2.2377238e-08 2.7302111e-07 -0.0065577639 0 8517500 -0.0065577643 -0.0065577643 -2.7899876e-07 -1.0836191e-06 -2.2075915e-08 2.6869877e-07 -0.0065577643 0 8517600 -0.0065577647 -0.0065577647 -2.743566e-07 -1.0657446e-06 -2.1782182e-08 2.6445699e-07 -0.0065577647 0 8517700 -0.006557765 -0.006557765 -2.6982615e-07 -1.0482775e-06 -2.1495721e-08 2.6029472e-07 -0.006557765 0 8517800 -0.0065577654 -0.0065577654 -2.6540415e-07 -1.0312071e-06 -2.1216254e-08 2.5621089e-07 -0.0065577654 0 8517900 -0.0065577657 -0.0065577657 -2.6108742e-07 -1.0145231e-06 -2.094353e-08 2.5220437e-07 -0.0065577657 0 8518000 -0.0065577661 -0.0065577661 -2.5687289e-07 -9.9821542e-07 -2.0677295e-08 2.4827405e-07 -0.0065577661 0 8518100 -0.0065577664 -0.0065577664 -2.5275762e-07 -9.8227429e-07 -2.0417304e-08 2.4441875e-07 -0.0065577664 0 8518200 -0.0065577667 -0.0065577667 -2.4873874e-07 -9.6669018e-07 -2.0163347e-08 2.4063732e-07 -0.0065577667 0 8518300 -0.006557767 -0.006557767 -2.4481349e-07 -9.5145384e-07 -1.9915196e-08 2.3692857e-07 -0.006557767 0 8518400 -0.0065577674 -0.0065577674 -2.4097919e-07 -9.3655626e-07 -1.9672642e-08 2.3329133e-07 -0.0065577674 0 8518500 -0.0065577677 -0.0065577677 -2.3723326e-07 -9.2198869e-07 -1.9435491e-08 2.297244e-07 -0.0065577677 0 8518600 -0.006557768 -0.006557768 -2.3357321e-07 -9.0774264e-07 -1.9203556e-08 2.2622658e-07 -0.006557768 0 8518700 -0.0065577683 -0.0065577683 -2.2999661e-07 -8.9380983e-07 -1.8976657e-08 2.2279666e-07 -0.0065577683 0 8518800 -0.0065577686 -0.0065577686 -2.2650112e-07 -8.8018221e-07 -1.8754622e-08 2.1943347e-07 -0.0065577686 0 8518900 -0.0065577689 -0.0065577689 -2.2308448e-07 -8.6685195e-07 -1.8537291e-08 2.161358e-07 -0.0065577689 0 8519000 -0.0065577692 -0.0065577692 -2.1974451e-07 -8.5381148e-07 -1.8324505e-08 2.1290245e-07 -0.0065577692 0 8519100 -0.0065577695 -0.0065577695 -2.1647908e-07 -8.4105338e-07 -1.8116123e-08 2.0973225e-07 -0.0065577695 0 8519200 -0.0065577697 -0.0065577697 -2.1328614e-07 -8.2857045e-07 -1.7911988e-08 2.0662401e-07 -0.0065577697 0 8519300 -0.00655777 -0.00655777 -2.1016371e-07 -8.1635572e-07 -1.7711974e-08 2.0357657e-07 -0.00655777 0 8519400 -0.0065577703 -0.0065577703 -2.0710986e-07 -8.0440236e-07 -1.7515953e-08 2.0058875e-07 -0.0065577703 0 8519500 -0.0065577705 -0.0065577705 -2.0412271e-07 -7.9270377e-07 -1.7323785e-08 1.9765942e-07 -0.0065577705 0 8519600 -0.0065577708 -0.0065577708 -2.0120048e-07 -7.8125351e-07 -1.7135371e-08 1.9478743e-07 -0.0065577708 0 8519700 -0.0065577711 -0.0065577711 -1.9834143e-07 -7.7004534e-07 -1.6950589e-08 1.9197165e-07 -0.0065577711 0 8519800 -0.0065577713 -0.0065577713 -1.9554383e-07 -7.5907315e-07 -1.6769317e-08 1.8921097e-07 -0.0065577713 0 8519900 -0.0065577716 -0.0065577716 -1.9280606e-07 -7.4833102e-07 -1.6591465e-08 1.8650429e-07 -0.0065577716 0 8520000 -0.0065577718 -0.0065577718 -1.9012653e-07 -7.378132e-07 -1.6416924e-08 1.8385052e-07 -0.0065577718 0 8520100 -0.0065577721 -0.0065577721 -1.8750371e-07 -7.275141e-07 -1.6245611e-08 1.8124859e-07 -0.0065577721 0 8520160 -0.0065577722 -0.0065577722 -1.859566e-07 -7.2143734e-07 -1.6144323e-08 1.7971188e-07 -0.0065577722 0 Loop time of 46.5621 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655767370891 -0.0065577722268 -0.00655777222923 Force two-norm initial, final = 2.68044e-05 1.55974e-06 Force max component initial, final = 2.4534e-05 3.94568e-07 Final line search alpha, max atom move = 1 3.94568e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.991 | 41.991 | 41.991 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.258 | 1.258 | 1.258 | 0.0 | 2.70 Output | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.01 Modify | 0.051804 | 0.051804 | 0.051804 | 0.0 | 0.11 Other | | 3.257 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8520160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8520160 -0.0065600348 -0.0065600348 -0.0031122574 0.0035451668 -0.0024981957 -0.010383743 -0.0065600348 0 8520200 -0.0065600423 -0.0065600423 -1.1634985e-05 0.00043769053 -0.00012663923 -0.00034595625 -0.0065600423 0 8520300 -0.006560047 -0.006560047 -1.6067342e-06 -3.560843e-06 -1.2720574e-06 1.269791e-08 -0.006560047 0 8520400 -0.0065600514 -0.0065600514 -1.5593212e-06 -4.3231939e-06 -5.3999366e-07 1.8522399e-07 -0.0065600514 0 8520500 -0.0065600556 -0.0065600556 -1.5134304e-06 -4.2275854e-06 -5.2306732e-07 2.1036167e-07 -0.0065600556 0 8520600 -0.0065600597 -0.0065600597 -1.4693287e-06 -4.132293e-06 -5.0888347e-07 2.3319022e-07 -0.0065600597 0 8520700 -0.0065600635 -0.0065600635 -1.4269344e-06 -4.0394785e-06 -4.9522429e-07 2.5389978e-07 -0.0065600635 0 8520800 -0.0065600673 -0.0065600673 -1.3861683e-06 -3.9490802e-06 -4.8206046e-07 2.7263572e-07 -0.0065600673 0 8520900 -0.0065600709 -0.0065600709 -1.3469558e-06 -3.8610316e-06 -4.6937005e-07 2.8953435e-07 -0.0065600709 0 8521000 -0.0065600743 -0.0065600743 -1.3092258e-06 -3.7752683e-06 -4.5713236e-07 3.047232e-07 -0.0065600743 0 8521100 -0.0065600776 -0.0065600776 -1.2729113e-06 -3.6917279e-06 -4.4532766e-07 3.1832174e-07 -0.0065600776 0 8521200 -0.0065600808 -0.0065600808 -1.2379483e-06 -3.6103493e-06 -4.3393726e-07 3.3044184e-07 -0.0065600808 0 8521300 -0.0065600838 -0.0065600838 -1.2042763e-06 -3.5310738e-06 -4.2294338e-07 3.4118818e-07 -0.0065600838 0 8521400 -0.0065600868 -0.0065600868 -1.171838e-06 -3.4538437e-06 -4.1232914e-07 3.5065876e-07 -0.0065600868 0 8521500 -0.0065600896 -0.0065600896 -1.1405789e-06 -3.3786034e-06 -4.0207849e-07 3.5894527e-07 -0.0065600896 0 8521600 -0.0065600923 -0.0065600923 -1.1104471e-06 -3.3052986e-06 -3.9217617e-07 3.6613352e-07 -0.0065600923 0 8521700 -0.006560095 -0.006560095 -1.0813935e-06 -3.2338767e-06 -3.8260768e-07 3.723038e-07 -0.006560095 0 8521800 -0.0065600975 -0.0065600975 -1.0533715e-06 -3.1642865e-06 -3.7335922e-07 3.7753119e-07 -0.0065600975 0 8521900 -0.0065601 -0.0065601 -1.0263366e-06 -3.0964781e-06 -3.6441764e-07 3.8188589e-07 -0.0065601 0 8522000 -0.0065601023 -0.0065601023 -1.0002467e-06 -3.0304033e-06 -3.5577044e-07 3.8543358e-07 -0.0065601023 0 8522100 -0.0065601046 -0.0065601046 -9.7506166e-07 -2.9660149e-06 -3.4740572e-07 3.8823564e-07 -0.0065601046 0 8522200 -0.0065601068 -0.0065601068 -9.5074333e-07 -2.9032673e-06 -3.3931213e-07 3.9034942e-07 -0.0065601068 0 8522300 -0.0065601089 -0.0065601089 -9.2725544e-07 -2.842116e-06 -3.3147885e-07 3.9182851e-07 -0.0065601089 0 8522400 -0.006560111 -0.006560111 -9.0456345e-07 -2.7825178e-06 -3.2389561e-07 3.9272303e-07 -0.006560111 0 8522500 -0.006560113 -0.006560113 -8.8263449e-07 -2.7244306e-06 -3.1655257e-07 3.9307971e-07 -0.006560113 0 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-0.00656018 -2.3797486e-07 -7.7451368e-07 -9.1554627e-08 1.5214372e-07 -0.00656018 0 8529900 -0.0065601805 -0.0065601805 -2.3491272e-07 -7.6422703e-07 -9.0424994e-08 1.4991386e-07 -0.0065601805 0 8530000 -0.0065601809 -0.0065601809 -2.3191373e-07 -7.5414935e-07 -8.931781e-08 1.4772597e-07 -0.0065601809 0 8530100 -0.0065601814 -0.0065601814 -2.2897623e-07 -7.4427552e-07 -8.8232495e-08 1.4557932e-07 -0.0065601814 0 8530160 -0.0065601816 -0.0065601816 -2.2724258e-07 -7.3844699e-07 -8.7591574e-08 1.4431083e-07 -0.0065601816 0 Loop time of 46.5526 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656003484023 -0.00656018162563 -0.00656018163007 Force two-norm initial, final = 3.05279e-05 2.10751e-06 Force max component initial, final = 2.74334e-05 5.21456e-07 Final line search alpha, max atom move = 1 5.21456e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.947 | 41.947 | 41.947 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1922 | 1.1922 | 1.1922 | 0.0 | 2.56 Output | 0.086306 | 0.086306 | 0.086306 | 0.0 | 0.19 Modify | 0.051781 | 0.051781 | 0.051781 | 0.0 | 0.11 Other | | 3.275 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8530160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8530160 -0.0065626727 -0.0065626727 -0.0033974877 0.0035674818 -0.0029016913 -0.010858254 -0.0065626727 0 8530200 -0.0065626811 -0.0065626811 -1.2511065e-05 0.00046615109 -0.00014431048 -0.0003593738 -0.0065626811 0 8530300 -0.0065626866 -0.0065626866 -1.6306937e-06 -2.5530058e-06 -1.9130493e-06 -4.2602597e-07 -0.0065626866 0 8530400 -0.0065626919 -0.0065626919 -1.5827197e-06 -3.4092978e-06 -1.1112715e-06 -2.2758974e-07 -0.0065626919 0 8530500 -0.006562697 -0.006562697 -1.5364094e-06 -3.3361609e-06 -1.0821509e-06 -1.9091634e-07 -0.006562697 0 8530600 -0.0065627019 -0.0065627019 -1.4919355e-06 -3.2625822e-06 -1.0562262e-06 -1.5699803e-07 -0.0065627019 0 8530700 -0.0065627066 -0.0065627066 -1.4492122e-06 -3.1909208e-06 -1.0311124e-06 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8.3390551e-08 -0.0065629749 0 8539800 -0.0065629756 -0.0065629756 -2.6635071e-07 -6.6730727e-07 -2.1355925e-07 8.1814373e-08 -0.0065629756 0 8539900 -0.0065629763 -0.0065629763 -2.6314917e-07 -6.5878432e-07 -2.1093043e-07 8.0267225e-08 -0.0065629763 0 8540000 -0.006562977 -0.006562977 -2.6001262e-07 -6.5043274e-07 -2.0835396e-07 7.874885e-08 -0.006562977 0 8540100 -0.0065629777 -0.0065629777 -2.5693932e-07 -6.4224835e-07 -2.0582854e-07 7.7258921e-08 -0.0065629777 0 8540160 -0.0065629781 -0.0065629781 -2.5512502e-07 -6.3741627e-07 -2.0433726e-07 7.637848e-08 -0.0065629781 0 Loop time of 46.5107 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656267268762 -0.00656297806533 -0.0065629780721 Force two-norm initial, final = 3.20513e-05 2.60212e-06 Force max component initial, final = 2.86803e-05 6.26477e-07 Final line search alpha, max atom move = 1 6.26477e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.852 | 41.852 | 41.852 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1278 | 1.1278 | 1.1278 | 0.0 | 2.42 Output | 0.023747 | 0.023747 | 0.023747 | 0.0 | 0.05 Modify | 0.051933 | 0.051933 | 0.051933 | 0.0 | 0.11 Other | | 3.456 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8540160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8540160 -0.0065652518 -0.0065652518 -0.0030387212 0.0042305769 -0.0031795234 -0.010167217 -0.0065652518 0 8540200 -0.00656526 -0.00656526 -1.1145251e-05 0.00050972454 -0.00019675415 -0.00034640614 -0.00656526 0 8540300 -0.0065652655 -0.0065652655 -1.4377419e-06 -9.3262483e-07 -2.6826435e-06 -6.9795753e-07 -0.0065652655 0 8540400 -0.0065652708 -0.0065652708 -1.3963117e-06 -1.955847e-06 -1.739317e-06 -4.9377095e-07 -0.0065652708 0 8540500 -0.0065652759 -0.0065652759 -1.3563603e-06 -1.9153425e-06 -1.6977782e-06 -4.559602e-07 -0.0065652759 0 8540600 -0.0065652808 -0.0065652808 -1.3180061e-06 -1.8732407e-06 -1.6600322e-06 -4.2074533e-07 -0.0065652808 0 8540700 -0.0065652855 -0.0065652855 -1.2811737e-06 -1.8322848e-06 -1.6233503e-06 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-4.0568221e-07 -3.5845551e-07 -1.815638e-08 -0.0065654533 0 8549800 -0.0065654542 -0.0065654542 -2.5796387e-07 -4.0091297e-07 -3.5425652e-07 -1.8722118e-08 -0.0065654542 0 8549900 -0.0065654551 -0.0065654551 -2.5521706e-07 -3.9623628e-07 -3.5013896e-07 -1.9275953e-08 -0.0065654551 0 8550000 -0.0065654559 -0.0065654559 -2.5252286e-07 -3.916499e-07 -3.4610086e-07 -1.9817816e-08 -0.0065654559 0 8550100 -0.0065654568 -0.0065654568 -2.498799e-07 -3.8715165e-07 -3.4214033e-07 -2.0347729e-08 -0.0065654568 0 8550160 -0.0065654573 -0.0065654573 -2.4831819e-07 -3.8449415e-07 -3.3980046e-07 -2.065996e-08 -0.0065654573 0 Loop time of 46.5101 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656525176913 -0.00656545727481 -0.00656545728324 Force two-norm initial, final = 3.11881e-05 2.90382e-06 Force max component initial, final = 2.6848e-05 6.79314e-07 Final line search alpha, max atom move = 1 6.79314e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.809 | 41.809 | 41.809 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0421 | 1.0421 | 1.0421 | 0.0 | 2.24 Output | 0.023888 | 0.023888 | 0.023888 | 0.0 | 0.05 Modify | 0.06863 | 0.06863 | 0.06863 | 0.0 | 0.15 Other | | 3.567 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8550160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8550160 -0.0065674263 -0.0065674263 -0.0025991669 0.0038560341 -0.0033164378 -0.0083370971 -0.0065674263 0 8550200 -0.0065674325 -0.0065674325 -9.3573194e-06 0.00047171104 -0.00021701433 -0.00028276866 -0.0065674325 0 8550300 -0.0065674369 -0.0065674369 -1.0689222e-06 5.6358063e-07 -3.1008626e-06 -6.6948451e-07 -0.0065674369 0 8550400 -0.0065674411 -0.0065674411 -1.0396522e-06 -4.5442075e-07 -2.1693136e-06 -4.9522238e-07 -0.0065674411 0 8550500 -0.0065674452 -0.0065674452 -1.0115374e-06 -4.4615558e-07 -2.1206185e-06 -4.6783818e-07 -0.0065674452 0 8550600 -0.0065674491 -0.0065674491 -9.8453955e-07 -4.355735e-07 -2.0757424e-06 -4.4230276e-07 -0.0065674491 0 8550700 -0.0065674529 -0.0065674529 -9.5860555e-07 -4.2535174e-07 -2.0320597e-06 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-0.0065676057 -2.2808354e-07 -1.0769814e-07 -4.8258975e-07 -9.3962723e-08 -0.0065676057 0 8559800 -0.0065676067 -0.0065676067 -2.2595384e-07 -1.0667292e-07 -4.7727689e-07 -9.3911704e-08 -0.0065676067 0 8559900 -0.0065676076 -0.0065676076 -2.2386269e-07 -1.0566607e-07 -4.7206493e-07 -9.3857063e-08 -0.0065676076 0 8560000 -0.0065676085 -0.0065676085 -2.2180913e-07 -1.0467717e-07 -4.669515e-07 -9.3798708e-08 -0.0065676085 0 8560100 -0.0065676094 -0.0065676094 -2.1979218e-07 -1.0370577e-07 -4.6193423e-07 -9.3736559e-08 -0.0065676094 0 8560160 -0.0065676099 -0.0065676099 -2.1859922e-07 -1.0313116e-07 -4.5896908e-07 -9.3697432e-08 -0.0065676099 0 Loop time of 43.5109 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656742627944 -0.00656760990263 -0.00656760991153 Force two-norm initial, final = 2.66375e-05 2.98243e-06 Force max component initial, final = 2.20103e-05 6.69028e-07 Final line search alpha, max atom move = 1 6.69028e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.203 | 39.203 | 39.203 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1705 | 1.1705 | 1.1705 | 0.0 | 2.69 Output | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.05 Modify | 0.010885 | 0.010885 | 0.010885 | 0.0 | 0.03 Other | | 3.103 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8560160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8560160 -0.0065687827 -0.0065687827 -0.0015058441 0.0036796943 -0.0032505046 -0.0049467221 -0.0065687827 0 8560200 -0.0065687862 -0.0065687862 -5.4564061e-06 0.00041072494 -0.00025435083 -0.00017274333 -0.0065687862 0 8560300 -0.0065687886 -0.0065687886 -5.9653137e-07 1.4472581e-06 -2.8768716e-06 -3.5998055e-07 -0.0065687886 0 8560400 -0.0065687909 -0.0065687909 -5.8272576e-07 4.6990823e-07 -1.9709286e-06 -2.4715688e-07 -0.0065687909 0 8560500 -0.0065687932 -0.0065687932 -5.6956462e-07 4.5823767e-07 -1.9289047e-06 -2.380268e-07 -0.0065687932 0 8560600 -0.0065687954 -0.0065687954 -5.5689065e-07 4.4932e-07 -1.8903701e-06 -2.296219e-07 -0.0065687954 0 8560700 -0.0065687976 -0.0065687976 -5.4468117e-07 4.4058716e-07 -1.8528369e-06 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-0.0065689054 -0.0065689054 -1.7025439e-07 1.0141145e-07 -4.9540563e-07 -1.1676899e-07 -0.0065689054 0 8569900 -0.0065689061 -0.0065689061 -1.6899756e-07 1.0023743e-07 -4.9067273e-07 -1.1655737e-07 -0.0065689061 0 8570000 -0.0065689069 -0.0065689069 -1.6776059e-07 9.9086171e-08 -4.8602506e-07 -1.1634289e-07 -0.0065689069 0 8570100 -0.0065689077 -0.0065689077 -1.6654304e-07 9.7957117e-08 -4.8146062e-07 -1.1612561e-07 -0.0065689077 0 8570160 -0.0065689081 -0.0065689081 -1.6582164e-07 9.7290121e-08 -4.7876112e-07 -1.1599392e-07 -0.0065689081 0 Loop time of 43.6815 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656878274529 -0.00656890812185 -0.00656890812944 Force two-norm initial, final = 1.90463e-05 2.75555e-06 Force max component initial, final = 1.30571e-05 5.72528e-07 Final line search alpha, max atom move = 1 5.72528e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89801 | 0.89801 | 0.89801 | 0.0 | 2.06 Output | 0.0034177 | 0.0034177 | 0.0034177 | 0.0 | 0.01 Modify | 0.031329 | 0.031329 | 0.031329 | 0.0 | 0.07 Other | | 3.293 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8570160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8570160 -0.0065689249 -0.0065689249 3.2753155e-05 0.0031810298 -0.002961788 -0.00012098238 -0.0065689249 0 8570200 -0.0065689264 -0.0065689264 -2.1809814e-07 0.0002965744 -0.00028429836 -1.2930334e-05 -0.0065689264 0 8570300 -0.0065689271 -0.0065689271 -1.7306418e-07 1.0580793e-06 -1.4305057e-06 -1.4676619e-07 -0.0065689271 0 8570400 -0.0065689279 -0.0065689279 -1.7144315e-07 2.4948734e-07 -6.4915235e-07 -1.1466444e-07 -0.0065689279 0 8570500 -0.0065689287 -0.0065689287 -1.7007727e-07 2.4434189e-07 -6.4008659e-07 -1.144871e-07 -0.0065689287 0 8570600 -0.0065689294 -0.0065689294 -1.6873618e-07 2.414508e-07 -6.3326938e-07 -1.1438997e-07 -0.0065689294 0 8570700 -0.0065689302 -0.0065689302 -1.6741864e-07 2.3862522e-07 -6.2659359e-07 -1.1428754e-07 -0.0065689302 0 8570800 -0.0065689309 -0.0065689309 -1.6612401e-07 2.3585771e-07 -6.2005006e-07 -1.1417969e-07 -0.0065689309 0 8570900 -0.0065689317 -0.0065689317 -1.6485171e-07 2.3314677e-07 -6.1363545e-07 -1.1406645e-07 -0.0065689317 0 8571000 -0.0065689324 -0.0065689324 -1.6360116e-07 2.3049099e-07 -6.0734652e-07 -1.1394794e-07 -0.0065689324 0 8571100 -0.0065689332 -0.0065689332 -1.6237181e-07 2.2788898e-07 -6.0118014e-07 -1.1382427e-07 -0.0065689332 0 8571200 -0.0065689339 -0.0065689339 -1.6116311e-07 2.2533941e-07 -5.9513324e-07 -1.1369551e-07 -0.0065689339 0 8571300 -0.0065689346 -0.0065689346 -1.5997455e-07 2.2284096e-07 -5.8920285e-07 -1.1356176e-07 -0.0065689346 0 8571400 -0.0065689354 -0.0065689354 -1.5880561e-07 2.2039237e-07 -5.8338607e-07 -1.1342312e-07 -0.0065689354 0 8571500 -0.0065689361 -0.0065689361 -1.5765581e-07 2.1799239e-07 -5.7768011e-07 -1.1327971e-07 -0.0065689361 0 8571600 -0.0065689368 -0.0065689368 -1.5652469e-07 2.1563981e-07 -5.7208223e-07 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atom move = 1 4.31297e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1546 | 1.1546 | 1.1546 | 0.0 | 2.65 Output | 0.0034335 | 0.0034335 | 0.0034335 | 0.0 | 0.01 Modify | 0.027214 | 0.027214 | 0.027214 | 0.0 | 0.06 Other | | 3.188 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8580160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8580160 -0.0065675975 -0.0065675975 0.0018731191 0.0023564241 -0.0024594788 0.0057224121 -0.0065675975 0 8580200 -0.0065676001 -0.0065676001 5.86976e-06 0.00013644177 -0.00030050664 0.00018167415 -0.0065676001 0 8580300 -0.0065676013 -0.0065676013 7.6895804e-08 -5.2270041e-07 1.5064848e-06 -7.53097e-07 -0.0065676013 0 8580400 -0.0065676025 -0.0065676025 7.6695735e-08 -1.0379722e-06 2.0538323e-06 -7.8577289e-07 -0.0065676025 0 8580500 -0.0065676037 -0.0065676037 7.6139775e-08 -1.0071447e-06 1.992836e-06 -7.5727192e-07 -0.0065676037 0 8580600 -0.0065676048 -0.0065676048 7.5421681e-08 -9.7582184e-07 1.9322131e-06 -7.3012623e-07 -0.0065676048 0 8580700 -0.0065676059 -0.0065676059 7.4558472e-08 -9.4553585e-07 1.8734449e-06 -7.0423359e-07 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-9.3916203e-08 -0.0065676449 0 8589900 -0.0065676451 -0.0065676451 -2.6116221e-08 -4.8116531e-08 6.2566032e-08 -9.2798163e-08 -0.0065676451 0 8590000 -0.0065676454 -0.0065676454 -2.645501e-08 -4.6152996e-08 5.8495294e-08 -9.1707327e-08 -0.0065676454 0 8590100 -0.0065676457 -0.0065676457 -2.6784228e-08 -4.4239991e-08 5.4530186e-08 -9.0642878e-08 -0.0065676457 0 8590160 -0.0065676458 -0.0065676458 -2.697726e-08 -4.3115843e-08 5.2200585e-08 -9.0016522e-08 -0.0065676458 0 Loop time of 43.553 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656759753592 -0.0065676458132 -0.00656764581577 Force two-norm initial, final = 1.79519e-05 1.6049e-06 Force max component initial, final = 1.51027e-05 3.10098e-07 Final line search alpha, max atom move = 1 3.10098e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.262 | 39.262 | 39.262 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1295 | 1.1295 | 1.1295 | 0.0 | 2.59 Output | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.01 Modify | 0.088341 | 0.088341 | 0.088341 | 0.0 | 0.20 Other | | 3.069 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8590160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8590160 -0.0065648166 -0.0065648166 0.00374833 0.0012868801 -0.0018131868 0.011771297 -0.0065648166 0 8590200 -0.0065648245 -0.0065648245 1.2088456e-05 -4.6003181e-05 -0.00029923601 0.00038150456 -0.0065648245 0 8590300 -0.0065648295 -0.0065648295 1.6160135e-07 -2.2485914e-06 5.5569389e-06 -2.8235434e-06 -0.0065648295 0 8590400 -0.0065648341 -0.0065648341 1.7187017e-07 -2.4075728e-06 5.7854635e-06 -2.8622802e-06 -0.0065648341 0 8590500 -0.0065648385 -0.0065648385 1.8097662e-07 -2.3323983e-06 5.6194515e-06 -2.7441233e-06 -0.0065648385 0 8590600 -0.0065648427 -0.0065648427 1.8893016e-07 -2.2592628e-06 5.4579811e-06 -2.6319279e-06 -0.0065648427 0 8590700 -0.0065648467 -0.0065648467 1.9582529e-07 -2.1888603e-06 5.3017246e-06 -2.5253884e-06 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-0.0065649349 4.8883597e-08 -2.254672e-07 5.7759849e-07 -2.0548049e-07 -0.0065649349 0 8600000 -0.0065649351 -0.0065649351 4.7805406e-08 -2.2117063e-07 5.6642953e-07 -2.0184269e-07 -0.0065649351 0 8600100 -0.0065649353 -0.0065649353 4.6750063e-08 -2.1697607e-07 5.5552231e-07 -1.9829605e-07 -0.0065649353 0 8600160 -0.0065649354 -0.0065649354 4.6127605e-08 -2.145071e-07 5.4910058e-07 -1.9621066e-07 -0.0065649354 0 Loop time of 43.3416 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656481658568 -0.00656493541195 -0.00656493541408 Force two-norm initial, final = 3.24387e-05 1.45908e-06 Force max component initial, final = 3.10705e-05 2.29618e-07 Final line search alpha, max atom move = 1 2.29618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.062 | 39.062 | 39.062 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4039 | 1.4039 | 1.4039 | 0.0 | 3.24 Output | 0.023828 | 0.023828 | 0.023828 | 0.0 | 0.05 Modify | 0.05153 | 0.05153 | 0.05153 | 0.0 | 0.12 Other | | 2.8 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8600160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8600160 -0.0065608901 -0.0065608901 0.0053522529 0.0001334654 -0.0011354055 0.017058699 -0.0065608901 0 8600200 -0.0065609066 -0.0065609066 1.7664815e-05 -0.00021758711 -0.00028169059 0.00055227215 -0.0065609066 0 8600300 -0.0065609175 -0.0065609175 2.3152112e-07 -2.7358055e-06 9.7091863e-06 -6.2788174e-06 -0.0065609175 0 8600400 -0.0065609278 -0.0065609278 2.5736376e-07 -2.5768138e-06 9.5962706e-06 -6.2473655e-06 -0.0065609278 0 8600500 -0.0065609375 -0.0065609375 2.807954e-07 -2.4876947e-06 9.312995e-06 -5.9829141e-06 -0.0065609375 0 8600600 -0.0065609467 -0.0065609467 3.0152607e-07 -2.4023745e-06 9.0393145e-06 -5.7323618e-06 -0.0065609467 0 8600700 -0.0065609554 -0.0065609554 3.1978032e-07 -2.3207316e-06 8.7750414e-06 -5.4949689e-06 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-0.0065611503 -0.0065611503 1.2101659e-07 -2.5038947e-07 1.0828125e-06 -4.6937328e-07 -0.0065611503 0 8610000 -0.0065611508 -0.0065611508 1.1914459e-07 -2.4624222e-07 1.0651757e-06 -4.6149971e-07 -0.0065611508 0 8610100 -0.0065611512 -0.0065611512 1.1731208e-07 -2.4219237e-07 1.0479451e-06 -4.5381652e-07 -0.0065611512 0 8610160 -0.0065611515 -0.0065611515 1.1623114e-07 -2.3980804e-07 1.037797e-06 -4.4929557e-07 -0.0065611515 0 Loop time of 43.6066 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656089013607 -0.00656115151259 -0.00656115151703 Force two-norm initial, final = 4.64089e-05 2.10606e-06 Force max component initial, final = 4.50371e-05 5.09434e-07 Final line search alpha, max atom move = 1 5.09434e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81162 | 0.81162 | 0.81162 | 0.0 | 1.86 Output | 0.040144 | 0.040144 | 0.040144 | 0.0 | 0.09 Modify | 0.072017 | 0.072017 | 0.072017 | 0.0 | 0.17 Other | | 3.522 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8610160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8610160 -0.0065562961 -0.0065562961 0.0064618607 -0.00091864815 -0.00053396781 0.020838198 -0.0065562961 0 8610200 -0.0065563209 -0.0065563209 2.1962525e-05 -0.00035032202 -0.00025323476 0.00066944435 -0.0065563209 0 8610300 -0.0065563378 -0.0065563378 4.430969e-07 -1.3682606e-06 1.2882956e-05 -1.0185405e-05 -0.0065563378 0 8610400 -0.0065563537 -0.0065563537 4.7805381e-07 -1.0088857e-06 1.2478635e-05 -1.0035588e-05 -0.0065563537 0 8610500 -0.0065563687 -0.0065563687 5.0958056e-07 -9.6116443e-07 1.2099206e-05 -9.6092997e-06 -0.0065563687 0 8610600 -0.0065563829 -0.0065563829 5.3706504e-07 -9.1673051e-07 1.1733909e-05 -9.205983e-06 -0.0065563829 0 8610700 -0.0065563964 -0.0065563964 5.6086226e-07 -8.7487767e-07 1.1381809e-05 -8.8243443e-06 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-1.4215504e-07 2.8228172e-06 -1.6497921e-06 -0.0065566692 0 8616300 -0.006556671 -0.006556671 3.3744294e-07 -1.3893554e-07 2.7656481e-06 -1.6143838e-06 -0.006556671 0 8616400 -0.0065566727 -0.0065566727 3.3138905e-07 -1.3582262e-07 2.7100784e-06 -1.5800886e-06 -0.0065566727 0 8616500 -0.0065566744 -0.0065566744 3.2546049e-07 -1.3281178e-07 2.6560556e-06 -1.5468623e-06 -0.0065566744 0 8616600 -0.0065566761 -0.0065566761 3.1965595e-07 -1.2989871e-07 2.6035292e-06 -1.5146626e-06 -0.0065566761 0 8616700 -0.0065566777 -0.0065566777 3.1397398e-07 -1.2707934e-07 2.5524505e-06 -1.4834492e-06 -0.0065566777 0 8616800 -0.0065566793 -0.0065566793 3.0841302e-07 -1.2434981e-07 2.5027726e-06 -1.4531837e-06 -0.0065566793 0 8616900 -0.0065566809 -0.0065566809 3.0297141e-07 -1.2170642e-07 2.4544501e-06 -1.4238295e-06 -0.0065566809 0 8617000 -0.0065566824 -0.0065566824 2.9764741e-07 -1.191457e-07 2.4074395e-06 -1.3953516e-06 -0.0065566824 0 8617100 -0.0065566839 -0.0065566839 2.9243921e-07 -1.1666428e-07 2.3616987e-06 -1.3677168e-06 -0.0065566839 0 8617200 -0.0065566854 -0.0065566854 2.8734491e-07 -1.1425903e-07 2.3171869e-06 -1.3408931e-06 -0.0065566854 0 8617300 -0.0065566868 -0.0065566868 2.8236263e-07 -1.1192691e-07 2.2738651e-06 -1.3148503e-06 -0.0065566868 0 8617400 -0.0065566882 -0.0065566882 2.7749037e-07 -1.0966506e-07 2.2316955e-06 -1.2895593e-06 -0.0065566882 0 8617500 -0.0065566896 -0.0065566896 2.7272614e-07 -1.0747075e-07 2.1906415e-06 -1.2649924e-06 -0.0065566896 0 8617600 -0.006556691 -0.006556691 2.6806792e-07 -1.0534136e-07 2.1506681e-06 -1.241123e-06 -0.006556691 0 8617700 -0.0065566923 -0.0065566923 2.6351369e-07 -1.0327442e-07 2.1117412e-06 -1.2179257e-06 -0.0065566923 0 8617800 -0.0065566936 -0.0065566936 2.5906136e-07 -1.0126755e-07 2.0738281e-06 -1.1953765e-06 -0.0065566936 0 8617900 -0.0065566949 -0.0065566949 2.547089e-07 -9.9318498e-08 2.0368972e-06 -1.173452e-06 -0.0065566949 0 8618000 -0.0065566962 -0.0065566962 2.5045425e-07 -9.7425095e-08 2.0009178e-06 -1.15213e-06 -0.0065566962 0 8618100 -0.0065566974 -0.0065566974 2.4629537e-07 -9.5585283e-08 1.9658606e-06 -1.1313892e-06 -0.0065566974 0 8618200 -0.0065566986 -0.0065566986 2.422302e-07 -9.3797096e-08 1.9316971e-06 -1.1112094e-06 -0.0065566986 0 8618300 -0.0065566998 -0.0065566998 2.3825671e-07 -9.2058648e-08 1.8983997e-06 -1.0915709e-06 -0.0065566998 0 8618400 -0.006556701 -0.006556701 2.3437289e-07 -9.036816e-08 1.865942e-06 -1.0724552e-06 -0.006556701 0 8618500 -0.0065567022 -0.0065567022 2.3057675e-07 -8.8723885e-08 1.8342983e-06 -1.0538442e-06 -0.0065567022 0 8618600 -0.0065567033 -0.0065567033 2.2686629e-07 -8.7124204e-08 1.8034438e-06 -1.0357208e-06 -0.0065567033 0 8618700 -0.0065567044 -0.0065567044 2.2323958e-07 -8.5567523e-08 1.7733547e-06 -1.0180684e-06 -0.0065567044 0 8618800 -0.0065567055 -0.0065567055 2.1969468e-07 -8.4052355e-08 1.7440078e-06 -1.0008714e-06 -0.0065567055 0 8618900 -0.0065567066 -0.0065567066 2.1622969e-07 -8.2577242e-08 1.7153807e-06 -9.8411441e-07 -0.0065567066 0 8619000 -0.0065567077 -0.0065567077 2.1284273e-07 -8.1140818e-08 1.687452e-06 -9.6778296e-07 -0.0065567077 0 8619100 -0.0065567088 -0.0065567088 2.0953197e-07 -7.974175e-08 1.6602007e-06 -9.5186304e-07 -0.0065567088 0 8619200 -0.0065567098 -0.0065567098 2.062956e-07 -7.8378769e-08 1.6336067e-06 -9.3634119e-07 -0.0065567098 0 8619300 -0.0065567108 -0.0065567108 2.0313181e-07 -7.7050668e-08 1.6076506e-06 -9.2120452e-07 -0.0065567108 0 8619400 -0.0065567118 -0.0065567118 2.0003887e-07 -7.5756266e-08 1.5823135e-06 -9.064406e-07 -0.0065567118 0 8619500 -0.0065567128 -0.0065567128 1.9701506e-07 -7.4494464e-08 1.5575771e-06 -8.920375e-07 -0.0065567128 0 8619600 -0.0065567138 -0.0065567138 1.9405868e-07 -7.326418e-08 1.533424e-06 -8.7798377e-07 -0.0065567138 0 8619700 -0.0065567147 -0.0065567147 1.911681e-07 -7.2064374e-08 1.509837e-06 -8.6426834e-07 -0.0065567147 0 8619800 -0.0065567157 -0.0065567157 1.883417e-07 -7.089406e-08 1.4867998e-06 -8.5088062e-07 -0.0065567157 0 8619900 -0.0065567166 -0.0065567166 1.8557787e-07 -6.9752317e-08 1.4642963e-06 -8.3781039e-07 -0.0065567166 0 8620000 -0.0065567175 -0.0065567175 1.828751e-07 -6.8638188e-08 1.4423113e-06 -8.250478e-07 -0.0065567175 0 8620100 -0.0065567184 -0.0065567184 1.8023183e-07 -6.7550824e-08 1.4208298e-06 -8.1258342e-07 -0.0065567184 0 8620160 -0.006556719 -0.006556719 1.7867383e-07 -6.6910894e-08 1.4081765e-06 -8.0524411e-07 -0.006556719 0 Loop time of 43.5071 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655629609905 -0.00655671897454 -0.00655671898345 Force two-norm initial, final = 5.67199e-05 2.98516e-06 Force max component initial, final = 5.5034e-05 7.67072e-07 Final line search alpha, max atom move = 1 7.67072e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.362 | 39.362 | 39.362 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1015 | 1.1015 | 1.1015 | 0.0 | 2.53 Output | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.10 Modify | 0.047488 | 0.047488 | 0.047488 | 0.0 | 0.11 Other | | 2.952 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8620160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8620160 -0.006551511 -0.006551511 0.00700377 -0.0017295345 -7.2284534e-05 0.022813129 -0.006551511 0 8620200 -0.0065515411 -0.0065515411 2.4617323e-05 -0.0004316145 -0.00022022882 0.00072569529 -0.0065515411 0 8620300 -0.0065515618 -0.0065515618 8.2825829e-07 1.3404677e-06 1.4515459e-05 -1.3371152e-05 -0.0065515618 0 8620400 -0.0065515814 -0.0065515814 8.591911e-07 1.7691543e-06 1.3916642e-05 -1.3108223e-05 -0.0065515814 0 8620500 -0.0065515999 -0.0065515999 8.8646038e-07 1.730913e-06 1.3485533e-05 -1.2557065e-05 -0.0065515999 0 8620600 -0.0065516174 -0.0065516174 9.0919923e-07 1.6921845e-06 1.3071317e-05 -1.2035903e-05 -0.0065516174 0 8620700 -0.0065516341 -0.0065516341 9.27835e-07 1.6539473e-06 1.2672545e-05 -1.1542988e-05 -0.0065516341 0 8620800 -0.0065516499 -0.0065516499 9.427598e-07 1.6162483e-06 1.2288567e-05 -1.1076535e-05 -0.0065516499 0 8620900 -0.0065516649 -0.0065516649 9.5433238e-07 1.5791253e-06 1.1918761e-05 -1.0634889e-05 -0.0065516649 0 8621000 -0.0065516792 -0.0065516792 9.6288092e-07 1.5426102e-06 1.1562538e-05 -1.0216505e-05 -0.0065516792 0 8621100 -0.0065516927 -0.0065516927 9.6870555e-07 1.5067297e-06 1.1219335e-05 -9.8199477e-06 -0.0065516927 0 8621200 -0.0065517056 -0.0065517056 9.7208059e-07 1.4715055e-06 1.0888615e-05 -9.4438782e-06 -0.0065517056 0 8621300 -0.0065517179 -0.0065517179 9.7325687e-07 1.436955e-06 1.0569865e-05 -9.0870499e-06 -0.0065517179 0 8621400 -0.0065517297 -0.0065517297 9.7246347e-07 1.403092e-06 1.0262599e-05 -8.7483005e-06 -0.0065517297 0 8621500 -0.0065517409 -0.0065517409 9.6990966e-07 1.3699264e-06 9.9663486e-06 -8.426546e-06 -0.0065517409 0 8621600 -0.0065517516 -0.0065517516 9.6578651e-07 1.3374655e-06 9.6806691e-06 -8.1207751e-06 -0.0065517516 0 8621700 -0.0065517618 -0.0065517618 9.6026833e-07 1.3057134e-06 9.4051352e-06 -7.8300437e-06 -0.0065517618 0 8621800 -0.0065517715 -0.0065517715 9.5351415e-07 1.2746721e-06 9.1393407e-06 -7.5534703e-06 -0.0065517715 0 8621900 -0.0065517809 -0.0065517809 9.4566893e-07 1.2443412e-06 8.8828972e-06 -7.2902316e-06 -0.0065517809 0 8622000 -0.0065517898 -0.0065517898 9.3686473e-07 1.2147185e-06 8.6354338e-06 -7.039558e-06 -0.0065517898 0 8622100 -0.0065517984 -0.0065517984 9.2722184e-07 1.1858e-06 8.3965955e-06 -6.8007299e-06 -0.0065517984 0 8622200 -0.0065518067 -0.0065518067 9.1684965e-07 1.1575803e-06 8.166043e-06 -6.5730743e-06 -0.0065518067 0 8622300 -0.0065518146 -0.0065518146 9.0584765e-07 1.1300527e-06 7.9434518e-06 -6.3559616e-06 -0.0065518146 0 8622400 -0.0065518222 -0.0065518222 8.9430624e-07 1.1032093e-06 7.7285114e-06 -6.148802e-06 -0.0065518222 0 8622500 -0.0065518295 -0.0065518295 8.8230743e-07 1.0770413e-06 7.5209246e-06 -5.9510436e-06 -0.0065518295 0 8622600 -0.0065518365 -0.0065518365 8.6992563e-07 1.051539e-06 7.3204069e-06 -5.762169e-06 -0.0065518365 0 8622700 -0.0065518433 -0.0065518433 8.5722823e-07 1.026692e-06 7.126686e-06 -5.5816933e-06 -0.0065518433 0 8622800 -0.0065518498 -0.0065518498 8.4427618e-07 1.0024892e-06 6.9395011e-06 -5.4091618e-06 -0.0065518498 0 8622900 -0.0065518561 -0.0065518561 8.3112458e-07 9.7891914e-07 6.7586025e-06 -5.2441479e-06 -0.0065518561 0 8623000 -0.0065518622 -0.0065518622 8.1782314e-07 9.5596988e-07 6.5837508e-06 -5.0862513e-06 -0.0065518622 0 8623100 -0.006551868 -0.006551868 8.0441665e-07 9.3362911e-07 6.4147168e-06 -4.935096e-06 -0.006551868 0 8623200 -0.0065518737 -0.0065518737 7.909454e-07 9.1188433e-07 6.2512808e-06 -4.7903289e-06 -0.0065518737 0 8623300 -0.0065518792 -0.0065518792 7.7744556e-07 8.9072275e-07 6.0932321e-06 -4.6516182e-06 -0.0065518792 0 8623400 -0.0065518845 -0.0065518845 7.6394953e-07 8.7013152e-07 5.9403689e-06 -4.5186519e-06 -0.0065518845 0 8623500 -0.0065518896 -0.0065518896 7.5048627e-07 8.5009769e-07 5.7924977e-06 -4.3911366e-06 -0.0065518896 0 8623600 -0.0065518946 -0.0065518946 7.3708159e-07 8.3060823e-07 5.6494326e-06 -4.2687961e-06 -0.0065518946 0 8623700 -0.0065518994 -0.0065518994 7.2375844e-07 8.1165015e-07 5.5109957e-06 -4.1513706e-06 -0.0065518994 0 8623800 -0.0065519041 -0.0065519041 7.1053716e-07 7.932105e-07 5.3770161e-06 -4.0386152e-06 -0.0065519041 0 8623900 -0.0065519086 -0.0065519086 6.9743567e-07 7.7527635e-07 5.24733e-06 -3.9302993e-06 -0.0065519086 0 8624000 -0.006551913 -0.006551913 6.8446975e-07 7.5783494e-07 5.1217799e-06 -3.8262056e-06 -0.006551913 0 8624100 -0.0065519173 -0.0065519173 6.7165317e-07 7.408736e-07 5.0002149e-06 -3.726129e-06 -0.0065519173 0 8624200 -0.0065519215 -0.0065519215 6.5899792e-07 7.2437977e-07 4.8824901e-06 -3.6298761e-06 -0.0065519215 0 8624300 -0.0065519255 -0.0065519255 6.4651432e-07 7.0834113e-07 4.7684663e-06 -3.5372645e-06 -0.0065519255 0 8624400 -0.0065519295 -0.0065519295 6.3421121e-07 6.9274546e-07 4.65801e-06 -3.4481218e-06 -0.0065519295 0 8624500 -0.0065519333 -0.0065519333 6.220961e-07 6.775808e-07 4.5509927e-06 -3.3622852e-06 -0.0065519333 0 8624600 -0.006551937 -0.006551937 6.1017523e-07 6.6283534e-07 4.4472912e-06 -3.2796009e-06 -0.006551937 0 8624700 -0.0065519407 -0.0065519407 5.9845377e-07 6.4849753e-07 4.3467872e-06 -3.1999234e-06 -0.0065519407 0 8624800 -0.0065519442 -0.0065519442 5.8693586e-07 6.3455603e-07 4.2493668e-06 -3.1231152e-06 -0.0065519442 0 8624900 -0.0065519477 -0.0065519477 5.7562473e-07 6.209997e-07 4.1549207e-06 -3.0490462e-06 -0.0065519477 0 8625000 -0.0065519511 -0.0065519511 5.645228e-07 6.0781767e-07 4.0633439e-06 -2.9775932e-06 -0.0065519511 0 8625100 -0.0065519544 -0.0065519544 5.5363175e-07 5.949993e-07 3.9745354e-06 -2.9086395e-06 -0.0065519544 0 8625200 -0.0065519576 -0.0065519576 5.4295259e-07 5.8253419e-07 3.8883981e-06 -2.8420745e-06 -0.0065519576 0 8625300 -0.0065519608 -0.0065519608 5.3248573e-07 5.7041216e-07 3.8048386e-06 -2.7777936e-06 -0.0065519608 0 8625400 -0.0065519639 -0.0065519639 5.2223106e-07 5.586233e-07 3.7237673e-06 -2.7156974e-06 -0.0065519639 0 8625500 -0.0065519669 -0.0065519669 5.1218799e-07 5.4715795e-07 3.6450978e-06 -2.6556917e-06 -0.0065519669 0 8625600 -0.0065519699 -0.0065519699 5.0235549e-07 5.3600666e-07 3.568747e-06 -2.5976872e-06 -0.0065519699 0 8625700 -0.0065519727 -0.0065519727 4.9273219e-07 5.2516025e-07 3.4946351e-06 -2.5415988e-06 -0.0065519727 0 8625800 -0.0065519756 -0.0065519756 4.8331633e-07 5.1460977e-07 3.4226854e-06 -2.4873461e-06 -0.0065519756 0 8625900 -0.0065519783 -0.0065519783 4.741059e-07 5.0434648e-07 3.3528238e-06 -2.4348526e-06 -0.0065519783 0 8626000 -0.0065519811 -0.0065519811 4.6509862e-07 4.9436194e-07 3.2849792e-06 -2.3840453e-06 -0.0065519811 0 8626100 -0.0065519837 -0.0065519837 4.5629197e-07 4.8464787e-07 3.2190832e-06 -2.3348552e-06 -0.0065519837 0 8626200 -0.0065519863 -0.0065519863 4.4768327e-07 4.7519626e-07 3.1550699e-06 -2.2872163e-06 -0.0065519863 0 8626300 -0.0065519889 -0.0065519889 4.3926963e-07 4.6599931e-07 3.0928757e-06 -2.2410662e-06 -0.0065519889 0 8626400 -0.0065519914 -0.0065519914 4.3104804e-07 4.5704944e-07 3.0324398e-06 -2.1963451e-06 -0.0065519914 0 8626500 -0.0065519939 -0.0065519939 4.2301536e-07 4.4833929e-07 2.9737031e-06 -2.1529963e-06 -0.0065519939 0 8626600 -0.0065519963 -0.0065519963 4.1516836e-07 4.3986171e-07 2.9166092e-06 -2.1109658e-06 -0.0065519963 0 8626700 -0.0065519987 -0.0065519987 4.0750374e-07 4.3160976e-07 2.8611034e-06 -2.0702019e-06 -0.0065519987 0 8626800 -0.006552001 -0.006552001 4.0001807e-07 4.235767e-07 2.8071332e-06 -2.0306557e-06 -0.006552001 0 8626900 -0.0065520033 -0.0065520033 3.9270795e-07 4.15756e-07 2.754648e-06 -1.9922801e-06 -0.0065520033 0 8627000 -0.0065520056 -0.0065520056 3.855699e-07 4.0814128e-07 2.703599e-06 -1.9550306e-06 -0.0065520056 0 8627100 -0.0065520078 -0.0065520078 3.7860042e-07 4.0072643e-07 2.6539393e-06 -1.9188644e-06 -0.0065520078 0 8627200 -0.00655201 -0.00655201 3.71796e-07 3.9350544e-07 2.6056235e-06 -1.883741e-06 -0.00655201 0 8627300 -0.0065520121 -0.0065520121 3.6515313e-07 3.8647253e-07 2.5586081e-06 -1.8496212e-06 -0.0065520121 0 8627400 -0.0065520142 -0.0065520142 3.5866829e-07 3.7962208e-07 2.5128509e-06 -1.8164681e-06 -0.0065520142 0 8627500 -0.0065520163 -0.0065520163 3.5233798e-07 3.7294864e-07 2.4683113e-06 -1.7842461e-06 -0.0065520163 0 8627600 -0.0065520183 -0.0065520183 3.4615872e-07 3.6644693e-07 2.4249504e-06 -1.7529212e-06 -0.0065520183 0 8627700 -0.0065520203 -0.0065520203 3.4012708e-07 3.6011185e-07 2.3827304e-06 -1.722461e-06 -0.0065520203 0 8627800 -0.0065520223 -0.0065520223 3.3423962e-07 3.5393842e-07 2.341615e-06 -1.6928346e-06 -0.0065520223 0 8627900 -0.0065520242 -0.0065520242 3.2849295e-07 3.4792184e-07 2.301569e-06 -1.664012e-06 -0.0065520242 0 8628000 -0.0065520262 -0.0065520262 3.2288375e-07 3.4205745e-07 2.2625588e-06 -1.635965e-06 -0.0065520262 0 8628100 -0.0065520281 -0.0065520281 3.1740869e-07 3.3634073e-07 2.2245515e-06 -1.6086662e-06 -0.0065520281 0 8628200 -0.0065520299 -0.0065520299 3.1206453e-07 3.3076732e-07 2.1875159e-06 -1.5820896e-06 -0.0065520299 0 8628300 -0.0065520317 -0.0065520317 3.0684805e-07 3.2533296e-07 2.1514214e-06 -1.5562102e-06 -0.0065520317 0 8628400 -0.0065520335 -0.0065520335 3.0175614e-07 3.2003356e-07 2.1162389e-06 -1.5310041e-06 -0.0065520335 0 8628500 -0.0065520353 -0.0065520353 2.9678566e-07 3.1486514e-07 2.0819401e-06 -1.5064482e-06 -0.0065520353 0 8628600 -0.0065520371 -0.0065520371 2.9193358e-07 3.0982383e-07 2.0484975e-06 -1.4825206e-06 -0.0065520371 0 8628700 -0.0065520388 -0.0065520388 2.8719691e-07 3.0490592e-07 2.015885e-06 -1.4592002e-06 -0.0065520388 0 8628800 -0.0065520405 -0.0065520405 2.8257274e-07 3.0010779e-07 1.984077e-06 -1.4364666e-06 -0.0065520405 0 8628900 -0.0065520422 -0.0065520422 2.7805819e-07 2.9542592e-07 1.9530491e-06 -1.4143004e-06 -0.0065520422 0 8629000 -0.0065520439 -0.0065520439 2.7365046e-07 2.9085694e-07 1.9227774e-06 -1.392683e-06 -0.0065520439 0 8629100 -0.0065520455 -0.0065520455 2.6934678e-07 2.8639755e-07 1.8932391e-06 -1.3715963e-06 -0.0065520455 0 8629200 -0.0065520471 -0.0065520471 2.6514448e-07 2.8204457e-07 1.8644121e-06 -1.3510233e-06 -0.0065520471 0 8629300 -0.0065520487 -0.0065520487 2.6104092e-07 2.7779492e-07 1.8362751e-06 -1.3309472e-06 -0.0065520487 0 8629400 -0.0065520503 -0.0065520503 2.5703354e-07 2.7364561e-07 1.8088073e-06 -1.3113523e-06 -0.0065520503 0 8629500 -0.0065520518 -0.0065520518 2.5311982e-07 2.6959375e-07 1.7819889e-06 -1.2922232e-06 -0.0065520518 0 8629600 -0.0065520534 -0.0065520534 2.4929732e-07 2.6563654e-07 1.7558006e-06 -1.2735452e-06 -0.0065520534 0 8629700 -0.0065520549 -0.0065520549 2.4556364e-07 2.6177127e-07 1.7302237e-06 -1.2553041e-06 -0.0065520549 0 8629800 -0.0065520564 -0.0065520564 2.4191644e-07 2.579953e-07 1.7052404e-06 -1.2374864e-06 -0.0065520564 0 8629900 -0.0065520578 -0.0065520578 2.3835345e-07 2.543061e-07 1.6808331e-06 -1.2200789e-06 -0.0065520578 0 8630000 -0.0065520593 -0.0065520593 2.3487245e-07 2.507012e-07 1.6569852e-06 -1.203069e-06 -0.0065520593 0 8630100 -0.0065520607 -0.0065520607 2.3147126e-07 2.4717819e-07 1.6336802e-06 -1.1864446e-06 -0.0065520607 0 8630160 -0.0065520616 -0.0065520616 2.2946799e-07 2.4510274e-07 1.6199514e-06 -1.1766502e-06 -0.0065520616 0 Loop time of 43.4217 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655151098213 -0.00655206158379 -0.00655206159799 Force two-norm initial, final = 6.22619e-05 3.76801e-06 Force max component initial, final = 6.02747e-05 9.55487e-07 Final line search alpha, max atom move = 1 9.55487e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0069 | 1.0069 | 1.0069 | 0.0 | 2.32 Output | 0.040161 | 0.040161 | 0.040161 | 0.0 | 0.09 Modify | 0.010605 | 0.010605 | 0.010605 | 0.0 | 0.02 Other | | 2.867 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8630160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8630160 -0.0065469016 -0.0065469016 0.007031789 -0.002238047 0.00023676345 0.02309665 -0.0065469016 0 8630200 -0.0065469328 -0.0065469328 2.5572979e-05 -0.00046355007 -0.00018740585 0.00072767486 -0.0065469328 0 8630300 -0.0065469545 -0.0065469545 1.2984623e-06 4.3397525e-06 1.4658409e-05 -1.5102774e-05 -0.0065469545 0 8630400 -0.0065469751 -0.0065469751 1.3139353e-06 4.7449236e-06 1.3969954e-05 -1.4773072e-05 -0.0065469751 0 8630500 -0.0065469947 -0.0065469947 1.3263591e-06 4.61014e-06 1.3534935e-05 -1.4165998e-05 -0.0065469947 0 8630600 -0.0065470132 -0.0065470132 1.3347243e-06 4.4785933e-06 1.31174e-05 -1.359182e-05 -0.0065470132 0 8630700 -0.0065470308 -0.0065470308 1.3394505e-06 4.3512879e-06 1.2715654e-05 -1.3048591e-05 -0.0065470308 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-0.0065475151 0 8640000 -0.0065475171 -0.0065475171 2.730935e-07 6.1075133e-07 1.7245418e-06 -1.5160127e-06 -0.0065475171 0 8640100 -0.006547519 -0.006547519 2.6907963e-07 6.025046e-07 1.701421e-06 -1.4966867e-06 -0.006547519 0 8640160 -0.0065475201 -0.0065475201 2.6671661e-07 5.9764598e-07 1.6877984e-06 -1.4852945e-06 -0.0065475201 0 Loop time of 43.7001 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654690159055 -0.0065475200949 -0.00654752011389 Force two-norm initial, final = 6.32205e-05 4.35674e-06 Force max component initial, final = 6.10519e-05 1.07114e-06 Final line search alpha, max atom move = 1 1.07114e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.233 | 39.233 | 39.233 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1705 | 1.1705 | 1.1705 | 0.0 | 2.68 Output | 0.023849 | 0.023849 | 0.023849 | 0.0 | 0.05 Modify | 0.051573 | 0.051573 | 0.051573 | 0.0 | 0.12 Other | | 3.221 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8640160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8640160 -0.006546261 -0.006546261 0.0017328613 0.00022691074 -0.0012768766 0.0062485499 -0.006546261 0 8640200 -0.0065462645 -0.0065462645 6.9031542e-06 -2.7001808e-05 -0.00015528704 0.00020299831 -0.0065462645 0 8640300 -0.0065462688 -0.0065462688 9.3074074e-07 1.9308397e-06 5.0076669e-06 -4.1462845e-06 -0.0065462688 0 8640400 -0.006546273 -0.006546273 9.1028828e-07 1.759477e-06 5.0849505e-06 -4.1135627e-06 -0.006546273 0 8640500 -0.006546277 -0.006546277 8.9037786e-07 1.7160634e-06 4.9593688e-06 -4.0042986e-06 -0.006546277 0 8640600 -0.006546281 -0.006546281 8.7084123e-07 1.6744359e-06 4.8374712e-06 -3.8993834e-06 -0.006546281 0 8640700 -0.0065462848 -0.0065462848 8.5168439e-07 1.6341162e-06 4.7195609e-06 -3.7986239e-06 -0.0065462848 0 8640800 -0.0065462886 -0.0065462886 8.3291162e-07 1.5950587e-06 4.605492e-06 -3.7018158e-06 -0.0065462886 0 8640900 -0.0065462922 -0.0065462922 8.1452577e-07 1.5572208e-06 4.4951231e-06 -3.6087666e-06 -0.0065462922 0 8641000 -0.0065462958 -0.0065462958 7.9652845e-07 1.5205612e-06 4.3883187e-06 -3.5192945e-06 -0.0065462958 0 8641100 -0.0065462993 -0.0065462993 7.7892008e-07 1.4850398e-06 4.2849486e-06 -3.4332282e-06 -0.0065462993 0 8641200 -0.0065463027 -0.0065463027 7.6170008e-07 1.4506182e-06 4.1848877e-06 -3.3504057e-06 -0.0065463027 0 8641300 -0.006546306 -0.006546306 7.4486696e-07 1.4172591e-06 4.0880158e-06 -3.2706741e-06 -0.006546306 0 8641400 -0.0065463093 -0.0065463093 7.2841842e-07 1.3849266e-06 3.9942175e-06 -3.1938889e-06 -0.0065463093 0 8641500 -0.0065463125 -0.0065463125 7.1235143e-07 1.353586e-06 3.903382e-06 -3.1199136e-06 -0.0065463125 0 8641600 -0.0065463156 -0.0065463156 6.966624e-07 1.3232037e-06 3.8154026e-06 -3.048619e-06 -0.0065463156 0 8641700 -0.0065463187 -0.0065463187 6.813471e-07 1.2937473e-06 3.7301769e-06 -2.9798829e-06 -0.0065463187 0 8641800 -0.0065463217 -0.0065463217 6.664009e-07 1.2651857e-06 3.6476065e-06 -2.9135895e-06 -0.0065463217 0 8641900 -0.0065463246 -0.0065463246 6.5181868e-07 1.2374885e-06 3.5675969e-06 -2.8496294e-06 -0.0065463246 0 8642000 -0.0065463275 -0.0065463275 6.3759504e-07 1.2106268e-06 3.4900569e-06 -2.7878986e-06 -0.0065463275 0 8642100 -0.0065463303 -0.0065463303 6.2372423e-07 1.1845724e-06 3.4148993e-06 -2.728299e-06 -0.0065463303 0 8642200 -0.0065463331 -0.0065463331 6.1020024e-07 1.1592982e-06 3.3420398e-06 -2.6707373e-06 -0.0065463331 0 8642300 -0.0065463358 -0.0065463358 5.9701688e-07 1.1347779e-06 3.2713977e-06 -2.615125e-06 -0.0065463358 0 8642400 -0.0065463385 -0.0065463385 5.8416775e-07 1.1109864e-06 3.202895e-06 -2.5613781e-06 -0.0065463385 0 8642500 -0.0065463411 -0.0065463411 5.7164635e-07 1.0878991e-06 3.1364571e-06 -2.5094172e-06 -0.0065463411 0 8642600 -0.0065463437 -0.0065463437 5.5944604e-07 1.0654927e-06 3.0720119e-06 -2.4591665e-06 -0.0065463437 0 8642700 -0.0065463463 -0.0065463463 5.4756011e-07 1.0437442e-06 3.0094902e-06 -2.4105541e-06 -0.0065463463 0 8642800 -0.0065463488 -0.0065463488 5.3598181e-07 1.0226319e-06 2.9488253e-06 -2.3635118e-06 -0.0065463488 0 8642900 -0.0065463512 -0.0065463512 5.2470435e-07 1.0021345e-06 2.8899532e-06 -2.3179747e-06 -0.0065463512 0 8643000 -0.0065463537 -0.0065463537 5.1372094e-07 9.8223171e-07 2.8328121e-06 -2.273881e-06 -0.0065463537 0 8643100 -0.006546356 -0.006546356 5.0302478e-07 9.629037e-07 2.7773427e-06 -2.231172e-06 -0.006546356 0 8643200 -0.0065463584 -0.0065463584 4.9260913e-07 9.4413149e-07 2.7234877e-06 -2.1897918e-06 -0.0065463584 0 8643300 -0.0065463607 -0.0065463607 4.8246726e-07 9.2589672e-07 2.6711921e-06 -2.1496871e-06 -0.0065463607 0 8643400 -0.006546363 -0.006546363 4.725925e-07 9.0818169e-07 2.620403e-06 -2.1108072e-06 -0.006546363 0 8643500 -0.0065463653 -0.0065463653 4.6297825e-07 8.909693e-07 2.5710693e-06 -2.0731038e-06 -0.0065463653 0 8643600 -0.0065463675 -0.0065463675 4.5361799e-07 8.7424305e-07 2.5231419e-06 -2.0365309e-06 -0.0065463675 0 8643700 -0.0065463697 -0.0065463697 4.4450527e-07 8.5798701e-07 2.4765734e-06 -2.0010446e-06 -0.0065463697 0 8643800 -0.0065463719 -0.0065463719 4.3563373e-07 8.4218583e-07 2.4313183e-06 -1.9666029e-06 -0.0065463719 0 8643900 -0.006546374 -0.006546374 4.2699713e-07 8.2682467e-07 2.3873327e-06 -1.9331659e-06 -0.006546374 0 8644000 -0.0065463761 -0.0065463761 4.185893e-07 8.1188921e-07 2.3445742e-06 -1.9006955e-06 -0.0065463761 0 8644100 -0.0065463782 -0.0065463782 4.104042e-07 7.9736564e-07 2.3030022e-06 -1.8691552e-06 -0.0065463782 0 8644200 -0.0065463803 -0.0065463803 4.024359e-07 7.8324063e-07 2.2625773e-06 -1.8385102e-06 -0.0065463803 0 8644300 -0.0065463823 -0.0065463823 3.9467856e-07 7.6950129e-07 2.2232617e-06 -1.8087273e-06 -0.0065463823 0 8644400 -0.0065463843 -0.0065463843 3.8712649e-07 7.5613521e-07 2.185019e-06 -1.7797747e-06 -0.0065463843 0 8644500 -0.0065463863 -0.0065463863 3.7977409e-07 7.4313039e-07 2.1478139e-06 -1.751622e-06 -0.0065463863 0 8644600 -0.0065463883 -0.0065463883 3.7261592e-07 7.3047528e-07 2.1116127e-06 -1.7242402e-06 -0.0065463883 0 8644700 -0.0065463902 -0.0065463902 3.6564659e-07 7.1815865e-07 2.0763826e-06 -1.6976015e-06 -0.0065463902 0 8644800 -0.0065463921 -0.0065463921 3.588609e-07 7.0616974e-07 2.0420922e-06 -1.6716793e-06 -0.0065463921 0 8644900 -0.006546394 -0.006546394 3.5225373e-07 6.9449812e-07 2.0087111e-06 -1.646448e-06 -0.006546394 0 8645000 -0.0065463959 -0.0065463959 3.4582012e-07 6.8313376e-07 1.97621e-06 -1.6218834e-06 -0.0065463959 0 8645100 -0.0065463977 -0.0065463977 3.3955519e-07 6.7206691e-07 1.9445607e-06 -1.5979621e-06 -0.0065463977 0 8645200 -0.0065463996 -0.0065463996 3.3345419e-07 6.612882e-07 1.9137359e-06 -1.5746616e-06 -0.0065463996 0 8645300 -0.0065464014 -0.0065464014 3.2751252e-07 6.507886e-07 1.8837095e-06 -1.5519605e-06 -0.0065464014 0 8645400 -0.0065464032 -0.0065464032 3.2172565e-07 6.4055933e-07 1.8544559e-06 -1.5298383e-06 -0.0065464032 0 8645500 -0.006546405 -0.006546405 3.1608919e-07 6.3059195e-07 1.8259508e-06 -1.5082752e-06 -0.006546405 0 8645600 -0.0065464067 -0.0065464067 3.1059888e-07 6.2087833e-07 1.7981707e-06 -1.4872523e-06 -0.0065464067 0 8645700 -0.0065464085 -0.0065464085 3.0525055e-07 6.1141056e-07 1.7710926e-06 -1.4667515e-06 -0.0065464085 0 8645800 -0.0065464102 -0.0065464102 3.0004014e-07 6.0218104e-07 1.7446947e-06 -1.4467554e-06 -0.0065464102 0 8645900 -0.0065464119 -0.0065464119 2.9496371e-07 5.9318241e-07 1.7189558e-06 -1.4272471e-06 -0.0065464119 0 8646000 -0.0065464136 -0.0065464136 2.9001744e-07 5.844076e-07 1.6938554e-06 -1.4082107e-06 -0.0065464136 0 8646100 -0.0065464153 -0.0065464153 2.8519759e-07 5.758497e-07 1.6693738e-06 -1.3896307e-06 -0.0065464153 0 8646200 -0.0065464169 -0.0065464169 2.8050053e-07 5.6750211e-07 1.6454918e-06 -1.3714923e-06 -0.0065464169 0 8646300 -0.0065464186 -0.0065464186 2.7592275e-07 5.5935842e-07 1.6221911e-06 -1.3537813e-06 -0.0065464186 0 8646400 -0.0065464202 -0.0065464202 2.7146081e-07 5.5141245e-07 1.5994539e-06 -1.3364839e-06 -0.0065464202 0 8646500 -0.0065464218 -0.0065464218 2.671114e-07 5.436582e-07 1.577263e-06 -1.319587e-06 -0.0065464218 0 8646600 -0.0065464234 -0.0065464234 2.6287127e-07 5.3608991e-07 1.5556018e-06 -1.3030779e-06 -0.0065464234 0 8646700 -0.006546425 -0.006546425 2.5873729e-07 5.2870198e-07 1.5344543e-06 -1.2869445e-06 -0.006546425 0 8646800 -0.0065464265 -0.0065464265 2.5470641e-07 5.21489e-07 1.5138052e-06 -1.2711749e-06 -0.0065464265 0 8646900 -0.0065464281 -0.0065464281 2.5077566e-07 5.1444578e-07 1.4936393e-06 -1.2557581e-06 -0.0065464281 0 8647000 -0.0065464296 -0.0065464296 2.4694219e-07 5.0756727e-07 1.4739423e-06 -1.240683e-06 -0.0065464296 0 8647100 -0.0065464312 -0.0065464312 2.4320317e-07 5.0084856e-07 1.4547002e-06 -1.2259392e-06 -0.0065464312 0 8647200 -0.0065464327 -0.0065464327 2.3955593e-07 4.9428497e-07 1.4358995e-06 -1.2115167e-06 -0.0065464327 0 8647300 -0.0065464342 -0.0065464342 2.3599782e-07 4.8787192e-07 1.4175273e-06 -1.1974058e-06 -0.0065464342 0 8647400 -0.0065464356 -0.0065464356 2.3252629e-07 4.8160502e-07 1.3995709e-06 -1.183597e-06 -0.0065464356 0 8647500 -0.0065464371 -0.0065464371 2.2913886e-07 4.7547999e-07 1.3820181e-06 -1.1700815e-06 -0.0065464371 0 8647600 -0.0065464386 -0.0065464386 2.2583313e-07 4.694927e-07 1.3648572e-06 -1.1568505e-06 -0.0065464386 0 8647700 -0.00654644 -0.00654644 2.2260678e-07 4.6363918e-07 1.3480768e-06 -1.1438957e-06 -0.00654644 0 8647800 -0.0065464415 -0.0065464415 2.1945754e-07 4.5791558e-07 1.3316659e-06 -1.1312089e-06 -0.0065464415 0 8647900 -0.0065464429 -0.0065464429 2.1638321e-07 4.5231813e-07 1.3156139e-06 -1.1187824e-06 -0.0065464429 0 8648000 -0.0065464443 -0.0065464443 2.1338167e-07 4.4684327e-07 1.2999105e-06 -1.1066088e-06 -0.0065464443 0 8648100 -0.0065464457 -0.0065464457 2.1045084e-07 4.4148745e-07 1.2845457e-06 -1.0946806e-06 -0.0065464457 0 8648200 -0.0065464471 -0.0065464471 2.0758873e-07 4.3624733e-07 1.2695099e-06 -1.082991e-06 -0.0065464471 0 8648300 -0.0065464484 -0.0065464484 2.047934e-07 4.3111963e-07 1.2547938e-06 -1.0715332e-06 -0.0065464484 0 8648400 -0.0065464498 -0.0065464498 2.0206295e-07 4.2610118e-07 1.2403884e-06 -1.0603008e-06 -0.0065464498 0 8648500 -0.0065464512 -0.0065464512 1.9939559e-07 4.2118894e-07 1.226285e-06 -1.0492872e-06 -0.0065464512 0 8648600 -0.0065464525 -0.0065464525 1.967895e-07 4.1637992e-07 1.2124752e-06 -1.0384866e-06 -0.0065464525 0 8648700 -0.0065464538 -0.0065464538 1.9424299e-07 4.1167125e-07 1.1989508e-06 -1.0278931e-06 -0.0065464538 0 8648800 -0.0065464552 -0.0065464552 1.9175437e-07 4.0706015e-07 1.1857038e-06 -1.0175009e-06 -0.0065464552 0 8648900 -0.0065464565 -0.0065464565 1.8932206e-07 4.0254397e-07 1.1727267e-06 -1.0073045e-06 -0.0065464565 0 8649000 -0.0065464578 -0.0065464578 1.8694446e-07 3.9812005e-07 1.1600121e-06 -9.9729879e-07 -0.0065464578 0 8649100 -0.0065464591 -0.0065464591 1.8462005e-07 3.9378589e-07 1.1475528e-06 -9.8747853e-07 -0.0065464591 0 8649200 -0.0065464604 -0.0065464604 1.8234738e-07 3.8953907e-07 1.1353418e-06 -9.7783875e-07 -0.0065464604 0 8649300 -0.0065464616 -0.0065464616 1.8012499e-07 3.8537718e-07 1.1233725e-06 -9.683747e-07 -0.0065464616 0 8649400 -0.0065464629 -0.0065464629 1.7795151e-07 3.8129797e-07 1.1116383e-06 -9.5908172e-07 -0.0065464629 0 8649500 -0.0065464641 -0.0065464641 1.7582559e-07 3.772992e-07 1.1001329e-06 -9.4995535e-07 -0.0065464641 0 8649600 -0.0065464654 -0.0065464654 1.7374593e-07 3.7337873e-07 1.0888503e-06 -9.4099125e-07 -0.0065464654 0 8649700 -0.0065464666 -0.0065464666 1.7171126e-07 3.6953446e-07 1.0777845e-06 -9.3218522e-07 -0.0065464666 0 8649800 -0.0065464678 -0.0065464678 1.6972035e-07 3.6576439e-07 1.0669298e-06 -9.2353318e-07 -0.0065464678 0 8649900 -0.0065464691 -0.0065464691 1.6777202e-07 3.6206656e-07 1.0562807e-06 -9.1503122e-07 -0.0065464691 0 8650000 -0.0065464703 -0.0065464703 1.6586509e-07 3.5843906e-07 1.0458317e-06 -9.0667553e-07 -0.0065464703 0 8650100 -0.0065464715 -0.0065464715 1.6399848e-07 3.5488008e-07 1.0355778e-06 -8.984624e-07 -0.0065464715 0 8650160 -0.0065464722 -0.0065464722 1.628974e-07 3.5277682e-07 1.0295169e-06 -8.9360149e-07 -0.0065464722 0 Loop time of 43.9581 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654626099874 -0.00654647216856 -0.00654647218044 Force two-norm initial, final = 1.81512e-05 3.44787e-06 Force max component initial, final = 1.65248e-05 7.58595e-07 Final line search alpha, max atom move = 1 7.58595e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.49 Output | 0.023134 | 0.023134 | 0.023134 | 0.0 | 0.05 Modify | 0.051601 | 0.051601 | 0.051601 | 0.0 | 0.12 Other | | 2.927 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8650160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650160 -0.0065418098 -0.0065418098 0.0064915267 -0.0027665199 0.00018271103 0.022058389 -0.0065418098 0 8650200 -0.0065418377 -0.0065418377 2.4744993e-05 -0.00046584526 -0.00015683479 0.00069691503 -0.0065418377 0 8650300 -0.0065418556 -0.0065418556 1.9030611e-06 6.3125149e-06 1.3457596e-05 -1.4060927e-05 -0.0065418556 0 8650400 -0.0065418725 -0.0065418725 1.890324e-06 6.6802411e-06 1.2759524e-05 -1.3768793e-05 -0.0065418725 0 8650500 -0.0065418886 -0.0065418886 1.8762319e-06 6.4820834e-06 1.2364463e-05 -1.3217851e-05 -0.0065418886 0 8650600 -0.0065419038 -0.0065419038 1.8596518e-06 6.289719e-06 1.1985335e-05 -1.2696099e-05 -0.0065419038 0 8650700 -0.0065419183 -0.0065419183 1.8408935e-06 6.1041174e-06 1.1620413e-05 -1.220185e-05 -0.0065419183 0 8650800 -0.0065419321 -0.0065419321 1.8202397e-06 5.9250269e-06 1.1269095e-05 -1.1733403e-05 -0.0065419321 0 8650900 -0.0065419452 -0.0065419452 1.7979464e-06 5.7522031e-06 1.0930812e-05 -1.1289176e-05 -0.0065419452 0 8651000 -0.0065419577 -0.0065419577 1.7742456e-06 5.5854106e-06 1.0605019e-05 -1.0867693e-05 -0.0065419577 0 8651100 -0.0065419696 -0.0065419696 1.7493474e-06 5.4244233e-06 1.0291198e-05 -1.046758e-05 -0.0065419696 0 8651200 -0.006541981 -0.006541981 1.7234417e-06 5.269024e-06 9.9888553e-06 -1.0087554e-05 -0.006541981 0 8651300 -0.0065419919 -0.0065419919 1.6967002e-06 5.1190036e-06 9.697518e-06 -9.726421e-06 -0.0065419919 0 8651400 -0.0065420023 -0.0065420023 1.6692777e-06 4.9741614e-06 9.4167364e-06 -9.3830646e-06 -0.0065420023 0 8651500 -0.0065420123 -0.0065420123 1.6413139e-06 4.8343044e-06 9.1460806e-06 -9.0564433e-06 -0.0065420123 0 8651600 -0.0065420218 -0.0065420218 1.6129343e-06 4.6992467e-06 8.8851404e-06 -8.7455844e-06 -0.0065420218 0 8651700 -0.006542031 -0.006542031 1.5842517e-06 4.5688102e-06 8.6335238e-06 -8.4495788e-06 -0.006542031 0 8651800 -0.0065420398 -0.0065420398 1.5553676e-06 4.4428232e-06 8.3908561e-06 -8.1675766e-06 -0.0065420398 0 8651900 -0.0065420483 -0.0065420483 1.5263725e-06 4.3211208e-06 8.1567795e-06 -7.898783e-06 -0.0065420483 0 8652000 -0.0065420564 -0.0065420564 1.4973474e-06 4.2035445e-06 7.930952e-06 -7.6424542e-06 -0.0065420564 0 8652100 -0.0065420642 -0.0065420642 1.4683647e-06 4.0899419e-06 7.7130462e-06 -7.3978941e-06 -0.0065420642 0 8652200 -0.0065420717 -0.0065420717 1.4394884e-06 3.9801663e-06 7.5027496e-06 -7.1644506e-06 -0.0065420717 0 8652300 -0.006542079 -0.006542079 1.4107756e-06 3.8740769e-06 7.2997628e-06 -6.9415129e-06 -0.006542079 0 8652400 -0.006542086 -0.006542086 1.3822765e-06 3.7715383e-06 7.1037996e-06 -6.7285084e-06 -0.006542086 0 8652500 -0.0065420928 -0.0065420928 1.3540353e-06 3.67242e-06 6.9145859e-06 -6.5249001e-06 -0.0065420928 0 8652600 -0.0065420993 -0.0065420993 1.3260908e-06 3.5765969e-06 6.7318596e-06 -6.3301842e-06 -0.0065420993 0 8652700 -0.0065421056 -0.0065421056 1.2984768e-06 3.4839485e-06 6.5553696e-06 -6.1438878e-06 -0.0065421056 0 8652800 -0.0065421118 -0.0065421118 1.2712225e-06 3.394359e-06 6.3848755e-06 -5.9655669e-06 -0.0065421118 0 8652900 -0.0065421177 -0.0065421177 1.2443532e-06 3.3077169e-06 6.2201471e-06 -5.7948045e-06 -0.0065421177 0 8653000 -0.0065421235 -0.0065421235 1.2178902e-06 3.2239152e-06 6.0609638e-06 -5.6312084e-06 -0.0065421235 0 8653100 -0.0065421291 -0.0065421291 1.1918517e-06 3.1428508e-06 5.9071144e-06 -5.47441e-06 -0.0065421291 0 8653200 -0.0065421345 -0.0065421345 1.1662528e-06 3.0644247e-06 5.7583963e-06 -5.3240626e-06 -0.0065421345 0 8653300 -0.0065421397 -0.0065421397 1.1411057e-06 2.9885415e-06 5.6146155e-06 -5.1798399e-06 -0.0065421397 0 8653400 -0.0065421449 -0.0065421449 1.1164204e-06 2.9151097e-06 5.475586e-06 -5.0414345e-06 -0.0065421449 0 8653500 -0.0065421499 -0.0065421499 1.0922044e-06 2.8440409e-06 5.3411295e-06 -4.9085572e-06 -0.0065421499 0 8653600 -0.0065421547 -0.0065421547 1.0684634e-06 2.7752504e-06 5.2110749e-06 -4.7809351e-06 -0.0065421547 0 8653700 -0.0065421594 -0.0065421594 1.0452012e-06 2.7086567e-06 5.0852581e-06 -4.6583112e-06 -0.0065421594 0 8653800 -0.0065421641 -0.0065421641 1.02242e-06 2.6441812e-06 4.9635219e-06 -4.540443e-06 -0.0065421641 0 8653900 -0.0065421686 -0.0065421686 1.0001207e-06 2.5817484e-06 4.8457153e-06 -4.4271017e-06 -0.0065421686 0 8654000 -0.0065421729 -0.0065421729 9.7830266e-07 2.5212857e-06 4.7316935e-06 -4.3180712e-06 -0.0065421729 0 8654100 -0.0065421772 -0.0065421772 9.5696431e-07 2.4627231e-06 4.6213174e-06 -4.2131476e-06 -0.0065421772 0 8654200 -0.0065421814 -0.0065421814 9.3610301e-07 2.4059935e-06 4.5144537e-06 -4.1121382e-06 -0.0065421814 0 8654300 -0.0065421855 -0.0065421855 9.1571519e-07 2.3510321e-06 4.4109743e-06 -4.0148608e-06 -0.0065421855 0 8654400 -0.0065421895 -0.0065421895 8.9579653e-07 2.2977765e-06 4.3107563e-06 -3.9211432e-06 -0.0065421895 0 8654500 -0.0065421935 -0.0065421935 8.7634202e-07 2.246167e-06 4.2136815e-06 -3.8308224e-06 -0.0065421935 0 8654600 -0.0065421973 -0.0065421973 8.5734603e-07 2.1961457e-06 4.1196367e-06 -3.7437443e-06 -0.0065421973 0 8654700 -0.0065422011 -0.0065422011 8.3880242e-07 2.1476571e-06 4.0285128e-06 -3.6597627e-06 -0.0065422011 0 8654800 -0.0065422048 -0.0065422048 8.207046e-07 2.1006479e-06 3.9402053e-06 -3.5787394e-06 -0.0065422048 0 8654900 -0.0065422084 -0.0065422084 8.0304559e-07 2.0550666e-06 3.8546137e-06 -3.5005435e-06 -0.0065422084 0 8655000 -0.0065422119 -0.0065422119 7.8581811e-07 2.0108635e-06 3.7716413e-06 -3.4250505e-06 -0.0065422119 0 8655100 -0.0065422154 -0.0065422154 7.6901459e-07 1.9679911e-06 3.6911954e-06 -3.3521428e-06 -0.0065422154 0 8655200 -0.0065422188 -0.0065422188 7.5262724e-07 1.9264035e-06 3.6131867e-06 -3.2817085e-06 -0.0065422188 0 8655300 -0.0065422222 -0.0065422222 7.3664811e-07 1.8860564e-06 3.5375295e-06 -3.2136416e-06 -0.0065422222 0 8655400 -0.0065422255 -0.0065422255 7.2106911e-07 1.8469073e-06 3.4641414e-06 -3.1478414e-06 -0.0065422255 0 8655500 -0.0065422287 -0.0065422287 7.0588201e-07 1.8089152e-06 3.392943e-06 -3.0842122e-06 -0.0065422287 0 8655600 -0.0065422319 -0.0065422319 6.9107859e-07 1.7720406e-06 3.3238582e-06 -3.022663e-06 -0.0065422319 0 8655700 -0.0065422351 -0.0065422351 6.7665052e-07 1.7362455e-06 3.2568135e-06 -2.9631075e-06 -0.0065422351 0 8655800 -0.0065422382 -0.0065422382 6.6258947e-07 1.7014933e-06 3.1917386e-06 -2.9054636e-06 -0.0065422382 0 8655900 -0.0065422412 -0.0065422412 6.4888716e-07 1.6677488e-06 3.1285656e-06 -2.8496529e-06 -0.0065422412 0 8656000 -0.0065422442 -0.0065422442 6.3553526e-07 1.6349778e-06 3.0672291e-06 -2.7956011e-06 -0.0065422442 0 8656100 -0.0065422472 -0.0065422472 6.2252557e-07 1.6031477e-06 3.0076664e-06 -2.7432374e-06 -0.0065422472 0 8656200 -0.0065422501 -0.0065422501 6.0984992e-07 1.572227e-06 2.9498171e-06 -2.6924943e-06 -0.0065422501 0 8656300 -0.0065422529 -0.0065422529 5.9750018e-07 1.5421852e-06 2.8936229e-06 -2.6433075e-06 -0.0065422529 0 8656400 -0.0065422558 -0.0065422558 5.8546836e-07 1.512993e-06 2.8390279e-06 -2.5956159e-06 -0.0065422558 0 8656500 -0.0065422585 -0.0065422585 5.7374654e-07 1.4846224e-06 2.7859782e-06 -2.5493609e-06 -0.0065422585 0 8656600 -0.0065422613 -0.0065422613 5.6232693e-07 1.4570459e-06 2.7344218e-06 -2.504487e-06 -0.0065422613 0 8656700 -0.006542264 -0.006542264 5.5120184e-07 1.4302375e-06 2.6843089e-06 -2.4609409e-06 -0.006542264 0 8656800 -0.0065422667 -0.0065422667 5.4036371e-07 1.4041718e-06 2.6355913e-06 -2.418672e-06 -0.0065422667 0 8656900 -0.0065422693 -0.0065422693 5.2980511e-07 1.3788246e-06 2.5882225e-06 -2.3776318e-06 -0.0065422693 0 8657000 -0.0065422719 -0.0065422719 5.1951873e-07 1.3541722e-06 2.5421581e-06 -2.3377741e-06 -0.0065422719 0 8657100 -0.0065422745 -0.0065422745 5.0949742e-07 1.330192e-06 2.497355e-06 -2.2990547e-06 -0.0065422745 0 8657200 -0.006542277 -0.006542277 4.9973416e-07 1.3068623e-06 2.4537716e-06 -2.2614315e-06 -0.006542277 0 8657300 -0.0065422795 -0.0065422795 4.9022206e-07 1.2841619e-06 2.4113682e-06 -2.224864e-06 -0.0065422795 0 8657400 -0.006542282 -0.006542282 4.809544e-07 1.2620706e-06 2.3701062e-06 -2.1893136e-06 -0.006542282 0 8657500 -0.0065422845 -0.0065422845 4.719246e-07 1.2405687e-06 2.3299486e-06 -2.1547435e-06 -0.0065422845 0 8657600 -0.0065422869 -0.0065422869 4.6312621e-07 1.2196374e-06 2.2908595e-06 -2.1211184e-06 -0.0065422869 0 8657700 -0.0065422893 -0.0065422893 4.5455294e-07 1.1992585e-06 2.2528046e-06 -2.0884043e-06 -0.0065422893 0 8657800 -0.0065422916 -0.0065422916 4.4619866e-07 1.1794143e-06 2.2157507e-06 -2.056569e-06 -0.0065422916 0 8657900 -0.006542294 -0.006542294 4.3805735e-07 1.1600878e-06 2.1796656e-06 -2.0255814e-06 -0.006542294 0 8658000 -0.0065422963 -0.0065422963 4.3012318e-07 1.1412629e-06 2.1445185e-06 -1.9954118e-06 -0.0065422963 0 8658100 -0.0065422986 -0.0065422986 4.2239042e-07 1.1229235e-06 2.1102796e-06 -1.9660319e-06 -0.0065422986 0 8658200 -0.0065423008 -0.0065423008 4.1485352e-07 1.1050545e-06 2.0769202e-06 -1.9374142e-06 -0.0065423008 0 8658300 -0.0065423031 -0.0065423031 4.0750705e-07 1.0876412e-06 2.0444126e-06 -1.9095326e-06 -0.0065423031 0 8658400 -0.0065423053 -0.0065423053 4.0034573e-07 1.0706693e-06 2.01273e-06 -1.8823621e-06 -0.0065423053 0 8658500 -0.0065423075 -0.0065423075 3.9336441e-07 1.0541252e-06 1.9818466e-06 -1.8558786e-06 -0.0065423075 0 8658600 -0.0065423097 -0.0065423097 3.8655809e-07 1.0379957e-06 1.9517376e-06 -1.830059e-06 -0.0065423097 0 8658700 -0.0065423118 -0.0065423118 3.7992188e-07 1.0222679e-06 1.9223788e-06 -1.8048811e-06 -0.0065423118 0 8658800 -0.0065423139 -0.0065423139 3.7345103e-07 1.0069295e-06 1.8937472e-06 -1.7803236e-06 -0.0065423139 0 8658900 -0.006542316 -0.006542316 3.6714094e-07 9.9196853e-07 1.8658203e-06 -1.756366e-06 -0.006542316 0 8659000 -0.0065423181 -0.0065423181 3.609871e-07 9.7737361e-07 1.8385766e-06 -1.7329889e-06 -0.0065423181 0 8659100 -0.0065423202 -0.0065423202 3.5498516e-07 9.6313355e-07 1.8119951e-06 -1.7101732e-06 -0.0065423202 0 8659200 -0.0065423222 -0.0065423222 3.4913085e-07 9.4923761e-07 1.7860558e-06 -1.6879008e-06 -0.0065423222 0 8659300 -0.0065423243 -0.0065423243 3.4342006e-07 9.3567545e-07 1.7607391e-06 -1.6661544e-06 -0.0065423243 0 8659400 -0.0065423263 -0.0065423263 3.3784875e-07 9.2243702e-07 1.7360263e-06 -1.6449171e-06 -0.0065423263 0 8659500 -0.0065423283 -0.0065423283 3.3241306e-07 9.0951266e-07 1.7118994e-06 -1.6241728e-06 -0.0065423283 0 8659600 -0.0065423302 -0.0065423302 3.2710918e-07 8.96893e-07 1.6883406e-06 -1.6039061e-06 -0.0065423302 0 8659700 -0.0065423322 -0.0065423322 3.2193341e-07 8.8456902e-07 1.6653331e-06 -1.5841019e-06 -0.0065423322 0 8659800 -0.0065423341 -0.0065423341 3.168822e-07 8.7253195e-07 1.6428606e-06 -1.564746e-06 -0.0065423341 0 8659900 -0.006542336 -0.006542336 3.1195206e-07 8.6077337e-07 1.6209072e-06 -1.5458244e-06 -0.006542336 0 8660000 -0.0065423379 -0.0065423379 3.0713962e-07 8.4928511e-07 1.5994577e-06 -1.527324e-06 -0.0065423379 0 8660100 -0.0065423398 -0.0065423398 3.024416e-07 8.3805926e-07 1.5784973e-06 -1.5092317e-06 -0.0065423398 0 8660160 -0.0065423409 -0.0065423409 2.9967639e-07 8.3144654e-07 1.5661499e-06 -1.4985672e-06 -0.0065423409 0 Loop time of 43.7319 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654180976724 -0.00654234092808 -0.00654234094675 Force two-norm initial, final = 6.04179e-05 4.32166e-06 Force max component initial, final = 5.8343e-05 9.9252e-07 Final line search alpha, max atom move = 1 9.9252e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97945 | 0.97945 | 0.97945 | 0.0 | 2.24 Output | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 0.01 Modify | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.21 Other | | 3.052 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8660160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8660160 -0.0065378693 -0.0065378693 0.0063382785 -0.0020774865 0.00036612668 0.020726195 -0.0065378693 0 8660200 -0.0065378942 -0.0065378942 2.4528284e-05 -0.00040762263 -0.00015744802 0.0006386555 -0.0065378942 0 8660300 -0.0065379114 -0.0065379114 2.1673765e-06 8.1025473e-06 1.2565391e-05 -1.4165808e-05 -0.0065379114 0 8660400 -0.0065379277 -0.0065379277 2.1404013e-06 8.3190868e-06 1.1967421e-05 -1.3865304e-05 -0.0065379277 0 8660500 -0.0065379432 -0.0065379432 2.1128518e-06 8.0711745e-06 1.1603653e-05 -1.3336272e-05 -0.0065379432 0 8660600 -0.006537958 -0.006537958 2.0837152e-06 7.83134e-06 1.1254381e-05 -1.2834576e-05 -0.006537958 0 8660700 -0.0065379722 -0.0065379722 2.0532376e-06 7.6002148e-06 1.0918146e-05 -1.2358648e-05 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-1.7652177e-06 -0.0065384254 0 8670000 -0.0065384277 -0.0065384277 3.2999879e-07 1.1218914e-06 1.6135106e-06 -1.7454057e-06 -0.0065384277 0 8670100 -0.00653843 -0.00653843 3.25054e-07 1.1077869e-06 1.5933896e-06 -1.7260144e-06 -0.00653843 0 8670160 -0.0065384314 -0.0065384314 3.2214266e-07 1.0994741e-06 1.5815303e-06 -1.7145764e-06 -0.0065384314 0 Loop time of 43.7318 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653786931055 -0.00653843134575 -0.00653843136841 Force two-norm initial, final = 5.67747e-05 4.7594e-06 Force max component initial, final = 5.48445e-05 1.07226e-06 Final line search alpha, max atom move = 1 1.07226e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1416 | 1.1416 | 1.1416 | 0.0 | 2.61 Output | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.05 Modify | 0.047407 | 0.047407 | 0.047407 | 0.0 | 0.11 Other | | 3.23 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8670160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670160 -0.0065350909 -0.0065350909 0.0047829714 -0.00261319 0.0003063637 0.01665574 -0.0065350909 0 8670200 -0.0065351084 -0.0065351084 1.9372862e-05 -0.00037439054 -8.9976583e-05 0.00052248571 -0.0065351084 0 8670300 -0.0065351219 -0.0065351219 2.2486287e-06 8.2810235e-06 1.059341e-05 -1.2128547e-05 -0.0065351219 0 8670400 -0.0065351348 -0.0065351348 2.208536e-06 8.5141203e-06 9.9990755e-06 -1.1887588e-05 -0.0065351348 0 8670500 -0.0065351472 -0.0065351472 2.1688908e-06 8.2651569e-06 9.702752e-06 -1.1461237e-05 -0.0065351472 0 8670600 -0.006535159 -0.006535159 2.1288163e-06 8.0241956e-06 9.4183076e-06 -1.1056054e-05 -0.006535159 0 8670700 -0.0065351703 -0.0065351703 2.0884597e-06 7.7919665e-06 9.1442819e-06 -1.0670869e-05 -0.0065351703 0 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-0.0065355802 -0.0065355802 3.20285e-07 1.2370489e-06 1.4492376e-06 -1.7254316e-06 -0.0065355802 0 8680100 -0.0065355825 -0.0065355825 3.1556413e-07 1.2223846e-06 1.432092e-06 -1.7077842e-06 -0.0065355825 0 8680160 -0.0065355839 -0.0065355839 3.1278435e-07 1.2137385e-06 1.4219828e-06 -1.6973682e-06 -0.0065355839 0 Loop time of 43.7079 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653509088118 -0.00653558385916 -0.0065355838822 Force two-norm initial, final = 4.62301e-05 4.79992e-06 Force max component initial, final = 4.40935e-05 1.03381e-06 Final line search alpha, max atom move = 1 1.03381e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.617 | 39.617 | 39.617 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93426 | 0.93426 | 0.93426 | 0.0 | 2.14 Output | 0.003418 | 0.003418 | 0.003418 | 0.0 | 0.01 Modify | 0.031321 | 0.031321 | 0.031321 | 0.0 | 0.07 Other | | 3.122 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8680160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8680160 -0.0065324771 -0.0065324771 0.0045273644 -0.0015623042 0.00032648067 0.014817917 -0.0065324771 0 8680200 -0.0065324905 -0.0065324905 1.8280922e-05 -0.00029007177 -0.00010824562 0.00045316015 -0.0065324905 0 8680300 -0.006532501 -0.006532501 2.1714892e-06 7.909443e-06 8.6064954e-06 -1.0001471e-05 -0.006532501 0 8680400 -0.006532511 -0.006532511 2.1260253e-06 8.0103642e-06 8.202175e-06 -9.8344631e-06 -0.006532511 0 8680500 -0.0065325207 -0.0065325207 2.0816214e-06 7.7834235e-06 7.968517e-06 -9.5070764e-06 -0.0065325207 0 8680600 -0.00653253 -0.00653253 2.0375422e-06 7.5639155e-06 7.7438489e-06 -9.1951378e-06 -0.00653253 0 8680700 -0.0065325389 -0.0065325389 1.9938612e-06 7.3522267e-06 7.5271939e-06 -8.897837e-06 -0.0065325389 0 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-0.006532904 -0.006532904 3.0674876e-07 1.2680849e-06 1.3013065e-06 -1.6491451e-06 -0.006532904 0 8690100 -0.0065329063 -0.0065329063 3.0234867e-07 1.2538718e-06 1.2867519e-06 -1.6335777e-06 -0.0065329063 0 8690160 -0.0065329077 -0.0065329077 2.9975679e-07 1.2454876e-06 1.2781662e-06 -1.6243834e-06 -0.0065329077 0 Loop time of 43.5035 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653247706095 -0.00653290768033 -0.00653290770308 Force two-norm initial, final = 4.08523e-05 4.76876e-06 Force max component initial, final = 3.92423e-05 9.83443e-07 Final line search alpha, max atom move = 1 9.83443e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.181 | 39.181 | 39.181 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1583 | 1.1583 | 1.1583 | 0.0 | 2.66 Output | 0.044256 | 0.044256 | 0.044256 | 0.0 | 0.10 Modify | 0.031174 | 0.031174 | 0.031174 | 0.0 | 0.07 Other | | 3.089 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8690160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8690160 -0.0065307345 -0.0065307345 0.0032044361 -0.0015266042 0.00025565327 0.010884259 -0.0065307345 0 8690200 -0.0065307425 -0.0065307425 1.338552e-05 -0.00023275853 -6.4421333e-05 0.00033733642 -0.0065307425 0 8690300 -0.0065307497 -0.0065307497 1.9037907e-06 6.5951306e-06 6.5618249e-06 -7.4455833e-06 -0.0065307497 0 8690400 -0.0065307567 -0.0065307567 1.8598525e-06 6.7016134e-06 6.221293e-06 -7.343349e-06 -0.0065307567 0 8690500 -0.0065307635 -0.0065307635 1.8172164e-06 6.5202449e-06 6.0520296e-06 -7.1206252e-06 -0.0065307635 0 8690600 -0.00653077 -0.00653077 1.7753336e-06 6.3445495e-06 5.8892119e-06 -6.9077607e-06 -0.00653077 0 8690700 -0.0065307763 -0.0065307763 1.734224e-06 6.174933e-06 5.7320137e-06 -6.7042746e-06 -0.0065307763 0 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-0.0065309625 -0.0065309625 5.9682254e-07 2.1984274e-06 2.0420203e-06 -2.4499801e-06 -0.0065309625 0 8695500 -0.0065309653 -0.0065309653 5.8490531e-07 2.161084e-06 2.0073287e-06 -2.4136968e-06 -0.0065309653 0 8695600 -0.0065309681 -0.0065309681 5.7330648e-07 2.1247628e-06 1.9735863e-06 -2.3784297e-06 -0.0065309681 0 8695700 -0.0065309708 -0.0065309708 5.6201689e-07 2.0894304e-06 1.9407619e-06 -2.3441416e-06 -0.0065309708 0 8695800 -0.0065309736 -0.0065309736 5.510276e-07 2.0550544e-06 1.9088255e-06 -2.3107971e-06 -0.0065309736 0 8695900 -0.0065309763 -0.0065309763 5.4032992e-07 2.0216036e-06 1.8777482e-06 -2.278362e-06 -0.0065309763 0 8696000 -0.006530979 -0.006530979 5.2991541e-07 1.9890479e-06 1.8475021e-06 -2.2468038e-06 -0.006530979 0 8696100 -0.0065309816 -0.0065309816 5.1977585e-07 1.9573584e-06 1.8180603e-06 -2.2160912e-06 -0.0065309816 0 8696200 -0.0065309843 -0.0065309843 5.0990325e-07 1.9265072e-06 1.7893969e-06 -2.1861943e-06 -0.0065309843 0 8696300 -0.0065309869 -0.0065309869 5.0028986e-07 1.8964672e-06 1.761487e-06 -2.1570846e-06 -0.0065309869 0 8696400 -0.0065309895 -0.0065309895 4.9092811e-07 1.8672125e-06 1.7343063e-06 -2.1287344e-06 -0.0065309895 0 8696500 -0.0065309921 -0.0065309921 4.8181071e-07 1.838718e-06 1.7078316e-06 -2.1011175e-06 -0.0065309921 0 8696600 -0.0065309947 -0.0065309947 4.7293051e-07 1.8109596e-06 1.6820405e-06 -2.0742086e-06 -0.0065309947 0 8696700 -0.0065309972 -0.0065309972 4.6428064e-07 1.783914e-06 1.6569115e-06 -2.0479835e-06 -0.0065309972 0 8696750 -0.0065309985 -0.0065309985 4.6012423e-07 1.7709149e-06 1.6448335e-06 -2.0353758e-06 -0.0065309985 0 Loop time of 28.7475 on 1 procs for 6590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653073453445 -0.00653099846609 -0.00653099846609 Force two-norm initial, final = 3.03998e-05 5.03063e-06 Force max component initial, final = 2.88347e-05 1.03294e-06 Final line search alpha, max atom move = 0.5 5.16468e-07 Iterations, force evaluations = 6590 6591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.101 | 26.101 | 26.101 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66798 | 0.66798 | 0.66798 | 0.0 | 2.32 Output | 0.022696 | 0.022696 | 0.022696 | 0.0 | 0.08 Modify | 0.027446 | 0.027446 | 0.027446 | 0.0 | 0.10 Other | | 1.928 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8696750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8696750 -0.0065293643 -0.0065293643 0.0024303738 -0.00083474687 0.00032131282 0.0078045553 -0.0065293643 0 8696800 -0.0065293697 -0.0065293697 3.9591341e-06 -7.4970248e-05 -1.554414e-05 0.00010239179 -0.0065293697 0 8696900 -0.0065293754 -0.0065293754 1.6658282e-06 5.8545358e-06 5.2498053e-06 -6.1068564e-06 -0.0065293754 0 8697000 -0.006529381 -0.006529381 1.6264545e-06 5.8022946e-06 5.0538685e-06 -5.9767996e-06 -0.006529381 0 8697100 -0.0065293864 -0.0065293864 1.5881053e-06 5.6530637e-06 4.9236933e-06 -5.8124412e-06 -0.0065293864 0 8697200 -0.0065293917 -0.0065293917 1.5506117e-06 5.5086535e-06 4.7981075e-06 -5.6549259e-06 -0.0065293917 0 8697300 -0.0065293969 -0.0065293969 1.5139712e-06 5.3691031e-06 4.6767313e-06 -5.5039209e-06 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-0.0065296264 3.3358435e-07 1.4003141e-06 1.2183779e-06 -1.617939e-06 -0.0065296264 0 8704800 -0.0065296286 -0.0065296286 3.2845439e-07 1.3837617e-06 1.2039384e-06 -1.602337e-06 -0.0065296286 0 8704900 -0.0065296308 -0.0065296308 3.2344566e-07 1.3675773e-06 1.1898201e-06 -1.5870605e-06 -0.0065296308 0 8705000 -0.006529633 -0.006529633 3.1855476e-07 1.3517503e-06 1.1760137e-06 -1.5720997e-06 -0.006529633 0 8705100 -0.0065296352 -0.0065296352 3.1377833e-07 1.3362703e-06 1.1625101e-06 -1.5574454e-06 -0.0065296352 0 8705200 -0.0065296374 -0.0065296374 3.0911319e-07 1.3211275e-06 1.1493008e-06 -1.5430887e-06 -0.0065296374 0 8705300 -0.0065296395 -0.0065296395 3.0455619e-07 1.3063122e-06 1.1363773e-06 -1.529021e-06 -0.0065296395 0 8705400 -0.0065296416 -0.0065296416 3.0010432e-07 1.2918152e-06 1.1237316e-06 -1.5152338e-06 -0.0065296416 0 8705500 -0.0065296438 -0.0065296438 2.9575465e-07 1.2776273e-06 1.1113558e-06 -1.5017192e-06 -0.0065296438 0 8705600 -0.0065296459 -0.0065296459 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1.1509747e-06 1.000887e-06 -1.3799793e-06 -0.0065296644 0 8706600 -0.0065296665 -0.0065296665 2.5389876e-07 1.1396715e-06 9.9102899e-07 -1.3690042e-06 -0.0065296665 0 8706700 -0.0065296685 -0.0065296685 2.5057664e-07 1.1285897e-06 9.8136426e-07 -1.358224e-06 -0.0065296685 0 8706750 -0.0065296694 -0.0065296694 2.4894243e-07 1.12313e-06 9.7660276e-07 -1.3529054e-06 -0.0065296694 0 Loop time of 43.743 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652936425727 -0.00652966942823 -0.00652966944814 Force two-norm initial, final = 2.22056e-05 4.46177e-06 Force max component initial, final = 2.06809e-05 8.46999e-07 Final line search alpha, max atom move = 1 8.46999e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.344 | 39.344 | 39.344 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0036 | 1.0036 | 1.0036 | 0.0 | 2.29 Output | 0.038164 | 0.038164 | 0.038164 | 0.0 | 0.09 Modify | 0.088425 | 0.088425 | 0.088425 | 0.0 | 0.20 Other | | 3.268 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8706750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8706750 -0.0065289237 -0.0065289237 0.0011238096 -0.00099226057 3.4913546e-05 0.0043287758 -0.0065289237 0 8706800 -0.0065289261 -0.0065289261 2.1152555e-06 -5.3975351e-05 -1.0698038e-06 6.1390921e-05 -0.0065289261 0 8706900 -0.0065289291 -0.0065289291 1.0032578e-06 3.3365411e-06 2.9292996e-06 -3.2560672e-06 -0.0065289291 0 8707000 -0.0065289321 -0.0065289321 9.7914168e-07 3.3433753e-06 2.802959e-06 -3.2089092e-06 -0.0065289321 0 8707100 -0.006528935 -0.006528935 9.5576987e-07 3.2676842e-06 2.7391166e-06 -3.1394912e-06 -0.006528935 0 8707200 -0.0065289379 -0.0065289379 9.3303443e-07 3.1941989e-06 2.6774845e-06 -3.0725801e-06 -0.0065289379 0 8707300 -0.0065289408 -0.0065289408 9.1092031e-07 3.1230371e-06 2.6177966e-06 -3.0080727e-06 -0.0065289408 0 8707400 -0.0065289436 -0.0065289436 8.8941254e-07 3.0541164e-06 2.5599837e-06 -2.9458625e-06 -0.0065289436 0 8707500 -0.0065289464 -0.0065289464 8.6849624e-07 2.9873575e-06 2.5039795e-06 -2.8858483e-06 -0.0065289464 0 8707600 -0.0065289491 -0.0065289491 8.4815664e-07 2.9226837e-06 2.4497204e-06 -2.8279342e-06 -0.0065289491 0 8707700 -0.0065289518 -0.0065289518 8.2837913e-07 2.8600215e-06 2.3971449e-06 -2.772029e-06 -0.0065289518 0 8707800 -0.0065289545 -0.0065289545 8.0914928e-07 2.7993e-06 2.3461942e-06 -2.7180464e-06 -0.0065289545 0 8707900 -0.0065289571 -0.0065289571 7.9045281e-07 2.7404512e-06 2.2968115e-06 -2.6659042e-06 -0.0065289571 0 8708000 -0.0065289597 -0.0065289597 7.7227568e-07 2.6834093e-06 2.248942e-06 -2.6155243e-06 -0.0065289597 0 8708100 -0.0065289623 -0.0065289623 7.5460405e-07 2.6281114e-06 2.2025332e-06 -2.5668324e-06 -0.0065289623 0 8708200 -0.0065289648 -0.0065289648 7.3742433e-07 2.5744967e-06 2.1575343e-06 -2.519758e-06 -0.0065289648 0 8708300 -0.0065289673 -0.0065289673 7.2072316e-07 2.5225067e-06 2.1138967e-06 -2.474234e-06 -0.0065289673 0 8708400 -0.0065289698 -0.0065289698 7.0448741e-07 2.4720853e-06 2.0715734e-06 -2.4301964e-06 -0.0065289698 0 8708500 -0.0065289723 -0.0065289723 6.8870426e-07 2.4231781e-06 2.0305191e-06 -2.3875844e-06 -0.0065289723 0 8708600 -0.0065289747 -0.0065289747 6.733611e-07 2.3757331e-06 1.9906902e-06 -2.3463401e-06 -0.0065289747 0 8708700 -0.0065289772 -0.0065289772 6.5844562e-07 2.3297001e-06 1.952045e-06 -2.3064082e-06 -0.0065289772 0 8708800 -0.0065289796 -0.0065289796 6.4394577e-07 2.2850307e-06 1.9145429e-06 -2.2677363e-06 -0.0065289796 0 8708900 -0.0065289819 -0.0065289819 6.2984976e-07 2.2416783e-06 1.878145e-06 -2.230274e-06 -0.0065289819 0 8709000 -0.0065289843 -0.0065289843 6.1614609e-07 2.1995981e-06 1.8428139e-06 -2.1939737e-06 -0.0065289843 0 8709100 -0.0065289866 -0.0065289866 6.0282353e-07 2.1587469e-06 1.8085134e-06 -2.1587897e-06 -0.0065289866 0 8709200 -0.0065289889 -0.0065289889 5.8987112e-07 2.1190831e-06 1.7752087e-06 -2.1246784e-06 -0.0065289889 0 8709300 -0.0065289912 -0.0065289912 5.7727817e-07 2.0805665e-06 1.7428664e-06 -2.0915984e-06 -0.0065289912 0 8709400 -0.0065289935 -0.0065289935 5.6503425e-07 2.0431586e-06 1.711454e-06 -2.0595098e-06 -0.0065289935 0 8709500 -0.0065289958 -0.0065289958 5.5312923e-07 2.0068221e-06 1.6809405e-06 -2.0283749e-06 -0.0065289958 0 8709600 -0.006528998 -0.006528998 5.4155321e-07 1.9715212e-06 1.6512959e-06 -1.9981575e-06 -0.006528998 0 8709700 -0.0065290003 -0.0065290003 5.3029657e-07 1.9372214e-06 1.6224912e-06 -1.9688228e-06 -0.0065290003 0 8709800 -0.0065290025 -0.0065290025 5.1934994e-07 1.9038892e-06 1.5944985e-06 -1.9403379e-06 -0.0065290025 0 8709900 -0.0065290047 -0.0065290047 5.087042e-07 1.8714927e-06 1.567291e-06 -1.9126711e-06 -0.0065290047 0 8710000 -0.0065290068 -0.0065290068 4.9835049e-07 1.8400008e-06 1.5408427e-06 -1.885792e-06 -0.0065290068 0 8710100 -0.006529009 -0.006529009 4.882802e-07 1.8093837e-06 1.5151287e-06 -1.8596718e-06 -0.006529009 0 8710200 -0.0065290111 -0.0065290111 4.7848493e-07 1.7796127e-06 1.4901249e-06 -1.8342828e-06 -0.0065290111 0 8710300 -0.0065290133 -0.0065290133 4.6895656e-07 1.75066e-06 1.465808e-06 -1.8095983e-06 -0.0065290133 0 8710400 -0.0065290154 -0.0065290154 4.5968716e-07 1.7224989e-06 1.4421557e-06 -1.7855931e-06 -0.0065290154 0 8710500 -0.0065290175 -0.0065290175 4.5066906e-07 1.6951036e-06 1.4191462e-06 -1.7622426e-06 -0.0065290175 0 8710600 -0.0065290196 -0.0065290196 4.418948e-07 1.6684492e-06 1.3967589e-06 -1.7395236e-06 -0.0065290196 0 8710700 -0.0065290217 -0.0065290217 4.3335711e-07 1.6425117e-06 1.3749735e-06 -1.7174138e-06 -0.0065290217 0 8710800 -0.0065290237 -0.0065290237 4.25049e-07 1.617268e-06 1.3537706e-06 -1.6958916e-06 -0.0065290237 0 8710900 -0.0065290258 -0.0065290258 4.1696359e-07 1.5926957e-06 1.3331316e-06 -1.6749366e-06 -0.0065290258 0 8711000 -0.0065290278 -0.0065290278 4.090943e-07 1.5687734e-06 1.3130385e-06 -1.654529e-06 -0.0065290278 0 8711100 -0.0065290299 -0.0065290299 4.0143468e-07 1.5454803e-06 1.2934737e-06 -1.6346499e-06 -0.0065290299 0 8711200 -0.0065290319 -0.0065290319 3.9397848e-07 1.5227962e-06 1.2744204e-06 -1.6152812e-06 -0.0065290319 0 8711300 -0.0065290339 -0.0065290339 3.8671968e-07 1.5007019e-06 1.2558625e-06 -1.5964053e-06 -0.0065290339 0 8711400 -0.0065290359 -0.0065290359 3.796524e-07 1.4791786e-06 1.2377843e-06 -1.5780057e-06 -0.0065290359 0 8711500 -0.0065290379 -0.0065290379 3.7277093e-07 1.4582084e-06 1.2201706e-06 -1.5600662e-06 -0.0065290379 0 8711600 -0.0065290398 -0.0065290398 3.6606978e-07 1.4377739e-06 1.2030068e-06 -1.5425714e-06 -0.0065290398 0 8711700 -0.0065290418 -0.0065290418 3.5954357e-07 1.4178582e-06 1.186279e-06 -1.5255064e-06 -0.0065290418 0 8711800 -0.0065290438 -0.0065290438 3.5318714e-07 1.3984451e-06 1.1699734e-06 -1.5088571e-06 -0.0065290438 0 8711900 -0.0065290457 -0.0065290457 3.4699544e-07 1.3795191e-06 1.1540769e-06 -1.4926096e-06 -0.0065290457 0 8712000 -0.0065290476 -0.0065290476 3.409636e-07 1.3610649e-06 1.1385768e-06 -1.476751e-06 -0.0065290476 0 8712100 -0.0065290496 -0.0065290496 3.3508688e-07 1.343068e-06 1.123461e-06 -1.4612684e-06 -0.0065290496 0 8712200 -0.0065290515 -0.0065290515 3.2936072e-07 1.3255143e-06 1.1087176e-06 -1.4461497e-06 -0.0065290515 0 8712300 -0.0065290534 -0.0065290534 3.2378067e-07 1.3083902e-06 1.094335e-06 -1.4313833e-06 -0.0065290534 0 8712400 -0.0065290553 -0.0065290553 3.1834241e-07 1.2916825e-06 1.0803024e-06 -1.4169577e-06 -0.0065290553 0 8712500 -0.0065290571 -0.0065290571 3.1304179e-07 1.2753786e-06 1.0666091e-06 -1.4028623e-06 -0.0065290571 0 8712600 -0.006529059 -0.006529059 3.0787476e-07 1.2594661e-06 1.0532446e-06 -1.3890864e-06 -0.006529059 0 8712700 -0.0065290609 -0.0065290609 3.028374e-07 1.2439332e-06 1.0401992e-06 -1.3756202e-06 -0.0065290609 0 8712800 -0.0065290627 -0.0065290627 2.9792591e-07 1.2287684e-06 1.0274631e-06 -1.3624538e-06 -0.0065290627 0 8712900 -0.0065290646 -0.0065290646 2.9313663e-07 1.2139608e-06 1.0150271e-06 -1.3495781e-06 -0.0065290646 0 8713000 -0.0065290664 -0.0065290664 2.8846597e-07 1.1994995e-06 1.0028823e-06 -1.3369839e-06 -0.0065290664 0 8713100 -0.0065290682 -0.0065290682 2.8391049e-07 1.1853743e-06 9.9101981e-07 -1.3246626e-06 -0.0065290682 0 8713200 -0.0065290701 -0.0065290701 2.7946684e-07 1.1715751e-06 9.7943136e-07 -1.312606e-06 -0.0065290701 0 8713300 -0.0065290719 -0.0065290719 2.7513177e-07 1.1580924e-06 9.6810884e-07 -1.3008059e-06 -0.0065290719 0 8713400 -0.0065290737 -0.0065290737 2.7090215e-07 1.1449167e-06 9.5704439e-07 -1.2892546e-06 -0.0065290737 0 8713500 -0.0065290755 -0.0065290755 2.6677493e-07 1.132039e-06 9.4623043e-07 -1.2779447e-06 -0.0065290755 0 8713600 -0.0065290773 -0.0065290773 2.6274715e-07 1.1194507e-06 9.3565964e-07 -1.2668688e-06 -0.0065290773 0 8713700 -0.006529079 -0.006529079 2.5881596e-07 1.1071432e-06 9.2532491e-07 -1.2560202e-06 -0.006529079 0 8713800 -0.0065290808 -0.0065290808 2.5497859e-07 1.0951084e-06 9.1521939e-07 -1.245392e-06 -0.0065290808 0 8713900 -0.0065290826 -0.0065290826 2.5123235e-07 1.0833385e-06 9.0533647e-07 -1.2349779e-06 -0.0065290826 0 8714000 -0.0065290843 -0.0065290843 2.4757465e-07 1.0718257e-06 8.9566972e-07 -1.2247714e-06 -0.0065290843 0 8714100 -0.0065290861 -0.0065290861 2.4400295e-07 1.0605627e-06 8.8621293e-07 -1.2147668e-06 -0.0065290861 0 8714200 -0.0065290878 -0.0065290878 2.4051482e-07 1.0495424e-06 8.769601e-07 -1.204958e-06 -0.0065290878 0 8714300 -0.0065290895 -0.0065290895 2.371079e-07 1.0387578e-06 8.6790543e-07 -1.1953395e-06 -0.0065290895 0 8714400 -0.0065290913 -0.0065290913 2.3377987e-07 1.0282022e-06 8.590433e-07 -1.1859059e-06 -0.0065290913 0 8714500 -0.006529093 -0.006529093 2.3052853e-07 1.0178693e-06 8.5036826e-07 -1.176652e-06 -0.006529093 0 8714600 -0.0065290947 -0.0065290947 2.2735172e-07 1.0077526e-06 8.4187507e-07 -1.1675725e-06 -0.0065290947 0 8714700 -0.0065290964 -0.0065290964 2.2424734e-07 9.9784625e-07 8.3355861e-07 -1.1586628e-06 -0.0065290964 0 8714800 -0.0065290981 -0.0065290981 2.2121339e-07 9.8814426e-07 8.2541398e-07 -1.1499181e-06 -0.0065290981 0 8714900 -0.0065290998 -0.0065290998 2.1824789e-07 9.7864098e-07 8.1743638e-07 -1.1413337e-06 -0.0065290998 0 8715000 -0.0065291014 -0.0065291014 2.1534894e-07 9.6933092e-07 8.0962121e-07 -1.1329053e-06 -0.0065291014 0 8715100 -0.0065291031 -0.0065291031 2.1251469e-07 9.6020874e-07 8.0196397e-07 -1.1246286e-06 -0.0065291031 0 8715200 -0.0065291048 -0.0065291048 2.0974337e-07 9.512693e-07 7.9446037e-07 -1.1164995e-06 -0.0065291048 0 8715300 -0.0065291064 -0.0065291064 2.0703324e-07 9.4250761e-07 7.8710617e-07 -1.108514e-06 -0.0065291064 0 8715400 -0.0065291081 -0.0065291081 2.0438263e-07 9.3391883e-07 7.7989735e-07 -1.1006683e-06 -0.0065291081 0 8715500 -0.0065291097 -0.0065291097 2.017899e-07 9.2549829e-07 7.7282995e-07 -1.0929585e-06 -0.0065291097 0 8715600 -0.0065291114 -0.0065291114 1.9925347e-07 9.1724144e-07 7.6590017e-07 -1.0853812e-06 -0.0065291114 0 8715700 -0.006529113 -0.006529113 1.9677182e-07 9.091439e-07 7.591043e-07 -1.0779327e-06 -0.006529113 0 8715800 -0.0065291146 -0.0065291146 1.9434346e-07 9.0120142e-07 7.5243879e-07 -1.0706098e-06 -0.0065291146 0 8715900 -0.0065291163 -0.0065291163 1.9196696e-07 8.9340987e-07 7.4590015e-07 -1.0634091e-06 -0.0065291163 0 8716000 -0.0065291179 -0.0065291179 1.896409e-07 8.8576523e-07 7.3948503e-07 -1.0563276e-06 -0.0065291179 0 8716100 -0.0065291195 -0.0065291195 1.8736395e-07 8.7826367e-07 7.3319018e-07 -1.049362e-06 -0.0065291195 0 8716200 -0.0065291211 -0.0065291211 1.851348e-07 8.7090143e-07 7.2701245e-07 -1.0425095e-06 -0.0065291211 0 8716300 -0.0065291227 -0.0065291227 1.8295216e-07 8.6367485e-07 7.2094878e-07 -1.0357671e-06 -0.0065291227 0 8716400 -0.0065291243 -0.0065291243 1.8081482e-07 8.5658042e-07 7.149962e-07 -1.0291322e-06 -0.0065291243 0 8716500 -0.0065291259 -0.0065291259 1.7872156e-07 8.4961473e-07 7.0915184e-07 -1.0226019e-06 -0.0065291259 0 8716600 -0.0065291274 -0.0065291274 1.7667122e-07 8.4277446e-07 7.0341292e-07 -1.0161737e-06 -0.0065291274 0 8716700 -0.006529129 -0.006529129 1.7466268e-07 8.3605638e-07 6.9777673e-07 -1.0098451e-06 -0.006529129 0 8716750 -0.0065291298 -0.0065291298 1.7367375e-07 8.327422e-07 6.9499633e-07 -1.0067173e-06 -0.0065291298 0 Loop time of 43.7368 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652892371328 -0.00652912977737 -0.00652912979302 Force two-norm initial, final = 1.30228e-05 3.95652e-06 Force max component initial, final = 1.14729e-05 7.3424e-07 Final line search alpha, max atom move = 1 7.3424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.427 | 39.427 | 39.427 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.157 | 1.157 | 1.157 | 0.0 | 2.65 Output | 0.0034075 | 0.0034075 | 0.0034075 | 0.0 | 0.01 Modify | 0.071975 | 0.071975 | 0.071975 | 0.0 | 0.16 Other | | 3.078 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8716750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8716750 -0.0065288837 -0.0065288837 0.00037324757 -0.00020546739 4.415611e-05 0.001281054 -0.0065288837 0 8716800 -0.0065288846 -0.0065288846 7.6836786e-07 -1.3694162e-05 -9.6843127e-07 1.6967696e-05 -0.0065288846 0 8716900 -0.0065288863 -0.0065288863 4.1186478e-07 1.4703143e-06 1.2493578e-06 -1.4840777e-06 -0.0065288863 0 8717000 -0.006528888 -0.006528888 4.031663e-07 1.466279e-06 1.214136e-06 -1.4709161e-06 -0.006528888 0 8717100 -0.0065288897 -0.0065288897 3.947384e-07 1.4417468e-06 1.1936581e-06 -1.4511897e-06 -0.0065288897 0 8717200 -0.0065288914 -0.0065288914 3.865492e-07 1.4178655e-06 1.1738095e-06 -1.4320274e-06 -0.0065288914 0 8717300 -0.0065288931 -0.0065288931 3.7859147e-07 1.3946614e-06 1.154524e-06 -1.4134111e-06 -0.0065288931 0 8717400 -0.0065288948 -0.0065288948 3.7085816e-07 1.3721125e-06 1.1357827e-06 -1.3953207e-06 -0.0065288948 0 8717500 -0.0065288965 -0.0065288965 3.6334245e-07 1.350197e-06 1.1175677e-06 -1.3777373e-06 -0.0065288965 0 8717600 -0.0065288981 -0.0065288981 3.5603772e-07 1.3288939e-06 1.0998616e-06 -1.3606424e-06 -0.0065288981 0 8717700 -0.0065288998 -0.0065288998 3.4893753e-07 1.3081833e-06 1.0826478e-06 -1.3440185e-06 -0.0065288998 0 8717800 -0.0065289014 -0.0065289014 3.4203565e-07 1.2880456e-06 1.0659101e-06 -1.3278488e-06 -0.0065289014 0 8717900 -0.006528903 -0.006528903 3.3532601e-07 1.2684622e-06 1.0496331e-06 -1.3121172e-06 -0.006528903 0 8718000 -0.0065289047 -0.0065289047 3.2880277e-07 1.2494148e-06 1.0338016e-06 -1.2968081e-06 -0.0065289047 0 8718100 -0.0065289063 -0.0065289063 3.2246023e-07 1.2308862e-06 1.0184012e-06 -1.2819068e-06 -0.0065289063 0 8718200 -0.0065289079 -0.0065289079 3.1629286e-07 1.2128594e-06 1.003418e-06 -1.2673989e-06 -0.0065289079 0 8718300 -0.0065289095 -0.0065289095 3.1029532e-07 1.1953183e-06 9.8883845e-07 -1.2532708e-06 -0.0065289095 0 8718400 -0.0065289111 -0.0065289111 3.0446242e-07 1.1782471e-06 9.7464954e-07 -1.2395094e-06 -0.0065289111 0 8718500 -0.0065289127 -0.0065289127 2.9878914e-07 1.1616307e-06 9.6083875e-07 -1.226102e-06 -0.0065289127 0 8718600 -0.0065289142 -0.0065289142 2.932706e-07 1.1454545e-06 9.4739391e-07 -1.2130366e-06 -0.0065289142 0 8718700 -0.0065289158 -0.0065289158 2.879021e-07 1.1297045e-06 9.3430337e-07 -1.2003016e-06 -0.0065289158 0 8718800 -0.0065289174 -0.0065289174 2.8267905e-07 1.114367e-06 9.2155579e-07 -1.1878856e-06 -0.0065289174 0 8718900 -0.0065289189 -0.0065289189 2.7759701e-07 1.0994289e-06 9.0914031e-07 -1.1757782e-06 -0.0065289189 0 8719000 -0.0065289205 -0.0065289205 2.726517e-07 1.0848775e-06 8.9704638e-07 -1.1639688e-06 -0.0065289205 0 8719100 -0.006528922 -0.006528922 2.6783896e-07 1.0707007e-06 8.8526384e-07 -1.1524476e-06 -0.006528922 0 8719200 -0.0065289236 -0.0065289236 2.6315475e-07 1.0568865e-06 8.7378288e-07 -1.1412051e-06 -0.0065289236 0 8719300 -0.0065289251 -0.0065289251 2.5859519e-07 1.0434236e-06 8.6259403e-07 -1.130232e-06 -0.0065289251 0 8719400 -0.0065289266 -0.0065289266 2.5415647e-07 1.0303009e-06 8.5168812e-07 -1.1195196e-06 -0.0065289266 0 8719500 -0.0065289282 -0.0065289282 2.4983496e-07 1.0175079e-06 8.4105633e-07 -1.1090593e-06 -0.0065289282 0 8719600 -0.0065289297 -0.0065289297 2.4562708e-07 1.0050342e-06 8.3069011e-07 -1.0988431e-06 -0.0065289297 0 8719700 -0.0065289312 -0.0065289312 2.4152943e-07 9.9286997e-07 8.2058123e-07 -1.0888629e-06 -0.0065289312 0 8719800 -0.0065289327 -0.0065289327 2.3753865e-07 9.8100555e-07 8.1072171e-07 -1.0791113e-06 -0.0065289327 0 8719900 -0.0065289342 -0.0065289342 2.3365154e-07 9.6943171e-07 8.0110386e-07 -1.0695809e-06 -0.0065289342 0 8720000 -0.0065289357 -0.0065289357 2.2986498e-07 9.5813951e-07 7.9172025e-07 -1.0602648e-06 -0.0065289357 0 8720100 -0.0065289371 -0.0065289371 2.2617595e-07 9.4712031e-07 7.825637e-07 -1.0511561e-06 -0.0065289371 0 8720200 -0.0065289386 -0.0065289386 2.2258152e-07 9.3636575e-07 7.7362727e-07 -1.0422485e-06 -0.0065289386 0 8720300 -0.0065289401 -0.0065289401 2.1907886e-07 9.2586778e-07 7.6490425e-07 -1.0335354e-06 -0.0065289401 0 8720400 -0.0065289416 -0.0065289416 2.1566523e-07 9.1561859e-07 7.5638816e-07 -1.0250111e-06 -0.0065289416 0 8720500 -0.006528943 -0.006528943 2.1233796e-07 9.0561065e-07 7.4807275e-07 -1.0166695e-06 -0.006528943 0 8720600 -0.0065289445 -0.0065289445 2.090945e-07 8.9583668e-07 7.3995195e-07 -1.0085051e-06 -0.0065289445 0 8720700 -0.0065289459 -0.0065289459 2.0593234e-07 8.8628964e-07 7.3201991e-07 -1.0005125e-06 -0.0065289459 0 8720800 -0.0065289474 -0.0065289474 2.0284908e-07 8.7696274e-07 7.2427099e-07 -9.9268648e-07 -0.0065289474 0 8720900 -0.0065289488 -0.0065289488 1.9984239e-07 8.6784939e-07 7.1669971e-07 -9.8502194e-07 -0.0065289488 0 8721000 -0.0065289503 -0.0065289503 1.9690999e-07 8.5894322e-07 7.0930079e-07 -9.7751405e-07 -0.0065289503 0 8721100 -0.0065289517 -0.0065289517 1.9404971e-07 8.5023813e-07 7.0206912e-07 -9.7015811e-07 -0.0065289517 0 8721200 -0.0065289531 -0.0065289531 1.9125942e-07 8.4172813e-07 6.9499976e-07 -9.6294961e-07 -0.0065289531 0 8721300 -0.0065289545 -0.0065289545 1.8853707e-07 8.3340751e-07 6.8808792e-07 -9.5588421e-07 -0.0065289545 0 8721400 -0.0065289559 -0.0065289559 1.8588067e-07 8.2527068e-07 6.8132899e-07 -9.4895766e-07 -0.0065289559 0 8721500 -0.0065289573 -0.0065289573 1.832883e-07 8.173123e-07 6.7471851e-07 -9.421659e-07 -0.0065289573 0 8721600 -0.0065289588 -0.0065289588 1.8075809e-07 8.0952715e-07 6.6825214e-07 -9.3550502e-07 -0.0065289588 0 8721700 -0.0065289601 -0.0065289601 1.7828823e-07 8.0191021e-07 6.619257e-07 -9.2897121e-07 -0.0065289601 0 8721800 -0.0065289615 -0.0065289615 1.7587698e-07 7.9445662e-07 6.5573516e-07 -9.2256085e-07 -0.0065289615 0 8721900 -0.0065289629 -0.0065289629 1.7352265e-07 7.8716167e-07 6.4967661e-07 -9.1627033e-07 -0.0065289629 0 8722000 -0.0065289643 -0.0065289643 1.7122359e-07 7.8002082e-07 6.4374625e-07 -9.100963e-07 -0.0065289643 0 8722100 -0.0065289657 -0.0065289657 1.689782e-07 7.7302965e-07 6.3794041e-07 -9.0403545e-07 -0.0065289657 0 8722200 -0.0065289671 -0.0065289671 1.6678497e-07 7.6618392e-07 6.3225557e-07 -8.9808457e-07 -0.0065289671 0 8722300 -0.0065289684 -0.0065289684 1.6464239e-07 7.5947948e-07 6.2668828e-07 -8.9224059e-07 -0.0065289684 0 8722400 -0.0065289698 -0.0065289698 1.6254902e-07 7.5291236e-07 6.2123523e-07 -8.8650053e-07 -0.0065289698 0 8722500 -0.0065289712 -0.0065289712 1.6050346e-07 7.4647869e-07 6.1589322e-07 -8.8086152e-07 -0.0065289712 0 8722600 -0.0065289725 -0.0065289725 1.5850436e-07 7.4017473e-07 6.1065911e-07 -8.7532076e-07 -0.0065289725 0 8722700 -0.0065289739 -0.0065289739 1.565504e-07 7.3399687e-07 6.0552991e-07 -8.6987557e-07 -0.0065289739 0 8722800 -0.0065289752 -0.0065289752 1.5464031e-07 7.279416e-07 6.005027e-07 -8.6452337e-07 -0.0065289752 0 8722900 -0.0065289766 -0.0065289766 1.5277287e-07 7.2200555e-07 5.9557467e-07 -8.592616e-07 -0.0065289766 0 8723000 -0.0065289779 -0.0065289779 1.5094688e-07 7.161854e-07 5.9074308e-07 -8.5408786e-07 -0.0065289779 0 8723100 -0.0065289792 -0.0065289792 1.4916116e-07 7.1047798e-07 5.8600527e-07 -8.4899978e-07 -0.0065289792 0 8723200 -0.0065289806 -0.0065289806 1.4741461e-07 7.0488023e-07 5.813587e-07 -8.4399509e-07 -0.0065289806 0 8723300 -0.0065289819 -0.0065289819 1.4570615e-07 6.9938916e-07 5.7680088e-07 -8.3907158e-07 -0.0065289819 0 8723400 -0.0065289832 -0.0065289832 1.4403471e-07 6.9400186e-07 5.7232939e-07 -8.3422711e-07 -0.0065289832 0 8723500 -0.0065289845 -0.0065289845 1.423993e-07 6.8871557e-07 5.6794195e-07 -8.2945963e-07 -0.0065289845 0 8723600 -0.0065289858 -0.0065289858 1.4079889e-07 6.8352754e-07 5.6363626e-07 -8.2476713e-07 -0.0065289858 0 8723700 -0.0065289872 -0.0065289872 1.3923255e-07 6.7843519e-07 5.5941015e-07 -8.2014768e-07 -0.0065289872 0 8723800 -0.0065289885 -0.0065289885 1.3769934e-07 6.7343593e-07 5.552615e-07 -8.1559941e-07 -0.0065289885 0 8723900 -0.0065289898 -0.0065289898 1.3619836e-07 6.685273e-07 5.5118825e-07 -8.1112049e-07 -0.0065289898 0 8724000 -0.0065289911 -0.0065289911 1.3472874e-07 6.6370695e-07 5.4718844e-07 -8.0670918e-07 -0.0065289911 0 8724100 -0.0065289923 -0.0065289923 1.3328963e-07 6.5897253e-07 5.4326013e-07 -8.0236376e-07 -0.0065289923 0 8724200 -0.0065289936 -0.0065289936 1.3188022e-07 6.5432182e-07 5.3940145e-07 -7.980826e-07 -0.0065289936 0 8724300 -0.0065289949 -0.0065289949 1.304997e-07 6.4975262e-07 5.3561057e-07 -7.938641e-07 -0.0065289949 0 8724400 -0.0065289962 -0.0065289962 1.2914731e-07 6.4526284e-07 5.3188577e-07 -7.8970669e-07 -0.0065289962 0 8724500 -0.0065289975 -0.0065289975 1.2782229e-07 6.4085043e-07 5.2822533e-07 -7.8560889e-07 -0.0065289975 0 8724600 -0.0065289987 -0.0065289987 1.2652392e-07 6.365134e-07 5.2462761e-07 -7.8156925e-07 -0.0065289987 0 8724700 -0.006529 -0.006529 1.2525151e-07 6.3224985e-07 5.2109102e-07 -7.7758633e-07 -0.006529 0 8724800 -0.0065290013 -0.0065290013 1.2400435e-07 6.2805788e-07 5.1761397e-07 -7.736588e-07 -0.0065290013 0 8724900 -0.0065290025 -0.0065290025 1.227818e-07 6.2393573e-07 5.1419499e-07 -7.6978532e-07 -0.0065290025 0 8725000 -0.0065290038 -0.0065290038 1.2158321e-07 6.1988161e-07 5.1083261e-07 -7.6596459e-07 -0.0065290038 0 8725100 -0.006529005 -0.006529005 1.2040796e-07 6.1589383e-07 5.0752543e-07 -7.6219538e-07 -0.006529005 0 8725200 -0.0065290063 -0.0065290063 1.1925544e-07 6.1197074e-07 5.0427206e-07 -7.5847649e-07 -0.0065290063 0 8725300 -0.0065290075 -0.0065290075 1.1812507e-07 6.0811076e-07 5.0107117e-07 -7.5480672e-07 -0.0065290075 0 8725400 -0.0065290088 -0.0065290088 1.1701627e-07 6.0431231e-07 4.9792147e-07 -7.5118496e-07 -0.0065290088 0 8725500 -0.00652901 -0.00652901 1.1592851e-07 6.0057389e-07 4.9482172e-07 -7.4761009e-07 -0.00652901 0 8725600 -0.0065290112 -0.0065290112 1.1486123e-07 5.9689405e-07 4.9177068e-07 -7.4408105e-07 -0.0065290112 0 8725700 -0.0065290125 -0.0065290125 1.1381392e-07 5.9327136e-07 4.8876719e-07 -7.4059678e-07 -0.0065290125 0 8725800 -0.0065290137 -0.0065290137 1.1278608e-07 5.8970445e-07 4.8581008e-07 -7.3715628e-07 -0.0065290137 0 8725900 -0.0065290149 -0.0065290149 1.1177721e-07 5.8619197e-07 4.8289825e-07 -7.3375859e-07 -0.0065290149 0 8726000 -0.0065290161 -0.0065290161 1.1078685e-07 5.8273264e-07 4.8003062e-07 -7.3040272e-07 -0.0065290161 0 8726100 -0.0065290174 -0.0065290174 1.0981451e-07 5.7932518e-07 4.7720615e-07 -7.2708779e-07 -0.0065290174 0 8726200 -0.0065290186 -0.0065290186 1.0885977e-07 5.7596838e-07 4.7442382e-07 -7.2381287e-07 -0.0065290186 0 8726300 -0.0065290198 -0.0065290198 1.0792218e-07 5.7266104e-07 4.7168261e-07 -7.2057711e-07 -0.0065290198 0 8726400 -0.006529021 -0.006529021 1.0700133e-07 5.6940204e-07 4.6898162e-07 -7.1737965e-07 -0.006529021 0 8726500 -0.0065290222 -0.0065290222 1.060968e-07 5.6619021e-07 4.6631985e-07 -7.1421967e-07 -0.0065290222 0 8726600 -0.0065290234 -0.0065290234 1.0520819e-07 5.630245e-07 4.6369643e-07 -7.1109636e-07 -0.0065290234 0 8726700 -0.0065290246 -0.0065290246 1.0433511e-07 5.5990381e-07 4.6111048e-07 -7.0800896e-07 -0.0065290246 0 8726750 -0.0065290252 -0.0065290252 1.0390428e-07 5.5836006e-07 4.5983128e-07 -7.064785e-07 -0.0065290252 0 Loop time of 43.9151 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652888367326 -0.00652902515907 -0.00652902517097 Force two-norm initial, final = 5.40332e-06 3.44997e-06 Force max component initial, final = 3.39563e-06 6.0963e-07 Final line search alpha, max atom move = 1 6.0963e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.596 | 39.596 | 39.596 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0529 | 1.0529 | 1.0529 | 0.0 | 2.40 Output | 0.0033457 | 0.0033457 | 0.0033457 | 0.0 | 0.01 Modify | 0.088241 | 0.088241 | 0.088241 | 0.0 | 0.20 Other | | 3.174 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8726750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8726750 -0.0065293524 -0.0065293524 -0.00049825111 0.00024051849 -1.8755787e-05 -0.001716516 -0.0065293524 0 8726800 -0.0065293531 -0.0065293531 -7.0980324e-07 1.816823e-05 4.7231606e-06 -2.5020801e-05 -0.0065293531 0 8726900 -0.0065293542 -0.0065293542 -2.3923254e-07 -2.8254974e-07 -2.7756343e-07 -1.5758445e-07 -0.0065293542 0 8727000 -0.0065293554 -0.0065293554 -2.3028384e-07 -2.8534933e-07 -2.4660753e-07 -1.5889467e-07 -0.0065293554 0 8727100 -0.0065293565 -0.0065293565 -2.2167014e-07 -2.6560424e-07 -2.2980257e-07 -1.6960361e-07 -0.0065293565 0 8727200 -0.0065293577 -0.0065293577 -2.1334885e-07 -2.4647186e-07 -2.1360952e-07 -1.7996517e-07 -0.0065293577 0 8727300 -0.0065293588 -0.0065293588 -2.0530937e-07 -2.2798227e-07 -1.9796081e-07 -1.8998502e-07 -0.0065293588 0 8727400 -0.0065293599 -0.0065293599 -1.9754145e-07 -2.1011396e-07 -1.8283795e-07 -1.9967243e-07 -0.0065293599 0 8727500 -0.0065293611 -0.0065293611 -1.900353e-07 -1.9284613e-07 -1.6822328e-07 -2.0903651e-07 -0.0065293611 0 8727600 -0.0065293622 -0.0065293622 -1.8278152e-07 -1.761586e-07 -1.5409971e-07 -2.1808623e-07 -0.0065293622 0 8727700 -0.0065293633 -0.0065293633 -1.7577103e-07 -1.6003194e-07 -1.4045076e-07 -2.2683037e-07 -0.0065293633 0 8727800 -0.0065293644 -0.0065293644 -1.6899515e-07 -1.4444738e-07 -1.2726052e-07 -2.3527755e-07 -0.0065293644 0 8727900 -0.0065293655 -0.0065293655 -1.6244553e-07 -1.2938677e-07 -1.1451362e-07 -2.4343622e-07 -0.0065293655 0 8728000 -0.0065293666 -0.0065293666 -1.5611413e-07 -1.1483259e-07 -1.0219519e-07 -2.5131461e-07 -0.0065293666 0 8728100 -0.0065293677 -0.0065293677 -1.4999323e-07 -1.0076795e-07 -9.0290932e-08 -2.589208e-07 -0.0065293677 0 8728200 -0.0065293688 -0.0065293688 -1.4407539e-07 -8.7176482e-08 -7.8786991e-08 -2.6626269e-07 -0.0065293688 0 8728300 -0.0065293698 -0.0065293698 -1.3835348e-07 -7.4042426e-08 -6.7670002e-08 -2.73348e-07 -0.0065293698 0 8728400 -0.0065293709 -0.0065293709 -1.3282061e-07 -6.135054e-08 -5.6927052e-08 -2.8018423e-07 -0.0065293709 0 8728500 -0.006529372 -0.006529372 -1.2747019e-07 -4.9086113e-08 -4.6545697e-08 -2.8677877e-07 -0.006529372 0 8728600 -0.0065293731 -0.0065293731 -1.2229586e-07 -3.7234913e-08 -3.6513868e-08 -2.9313879e-07 -0.0065293731 0 8728700 -0.0065293741 -0.0065293741 -1.1729147e-07 -2.5783209e-08 -2.6819954e-08 -2.9927125e-07 -0.0065293741 0 8728800 -0.0065293752 -0.0065293752 -1.1245116e-07 -1.4717759e-08 -1.745273e-08 -3.0518298e-07 -0.0065293752 0 8728900 -0.0065293763 -0.0065293763 -1.0776923e-07 -4.0257166e-09 -8.4013266e-09 -3.1088064e-07 -0.0065293763 0 8729000 -0.0065293773 -0.0065293773 -1.0324023e-07 6.3052639e-09 3.4469585e-10 -3.1637066e-07 -0.0065293773 0 8729100 -0.0065293784 -0.0065293784 -9.8858903e-08 1.6287159e-08 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-4.0718368e-07 -0.0065294056 0 8731900 -0.0065294066 -0.0065294066 -1.9780677e-08 1.9188523e-07 1.5756472e-07 -4.0879198e-07 -0.0065294066 0 8732000 -0.0065294075 -0.0065294075 -1.8069352e-08 1.954897e-07 1.6062299e-07 -4.1032074e-07 -0.0065294075 0 8732100 -0.0065294085 -0.0065294085 -1.6411666e-08 1.9896526e-07 1.6357227e-07 -4.1177252e-07 -0.0065294085 0 8732200 -0.0065294095 -0.0065294095 -1.4805915e-08 2.0231604e-07 1.6641603e-07 -4.1314981e-07 -0.0065294095 0 8732300 -0.0065294104 -0.0065294104 -1.3250422e-08 2.0554607e-07 1.691577e-07 -4.1445504e-07 -0.0065294104 0 8732400 -0.0065294114 -0.0065294114 -1.1743581e-08 2.0865922e-07 1.7180055e-07 -4.1569051e-07 -0.0065294114 0 8732500 -0.0065294123 -0.0065294123 -1.0283835e-08 2.1165927e-07 1.7434776e-07 -4.1685854e-07 -0.0065294123 0 8732600 -0.0065294133 -0.0065294133 -8.8696837e-09 2.1454984e-07 1.7680239e-07 -4.1796129e-07 -0.0065294133 0 8732700 -0.0065294142 -0.0065294142 -7.4996786e-09 2.1733442e-07 1.7916741e-07 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-0.0065294227 0 8733700 -0.0065294236 -0.0065294236 4.059181e-09 2.4004632e-07 1.9847622e-07 -4.2634499e-07 -0.0065294236 0 8733800 -0.0065294245 -0.0065294245 5.0266361e-09 2.418665e-07 2.0002569e-07 -4.2681228e-07 -0.0065294245 0 8733900 -0.0065294255 -0.0065294255 5.9640182e-09 2.4361486e-07 2.0151442e-07 -4.2723723e-07 -0.0065294255 0 8734000 -0.0065294264 -0.0065294264 6.8722534e-09 2.4529366e-07 2.0294432e-07 -4.2762122e-07 -0.0065294264 0 8734100 -0.0065294273 -0.0065294273 7.752263e-09 2.4690515e-07 2.0431728e-07 -4.2796563e-07 -0.0065294273 0 8734200 -0.0065294282 -0.0065294282 8.6049037e-09 2.4845142e-07 2.0563507e-07 -4.2827178e-07 -0.0065294282 0 8734300 -0.0065294291 -0.0065294291 9.4310378e-09 2.4993455e-07 2.0689947e-07 -4.285409e-07 -0.0065294291 0 8734400 -0.00652943 -0.00652943 1.0231472e-08 2.5135652e-07 2.0811214e-07 -4.2877425e-07 -0.00652943 0 8734500 -0.0065294309 -0.0065294309 1.1007003e-08 2.527193e-07 2.0927473e-07 -4.2897302e-07 -0.0065294309 0 8734600 -0.0065294319 -0.0065294319 1.1758406e-08 2.5402474e-07 2.1038881e-07 -4.2913833e-07 -0.0065294319 0 8734700 -0.0065294328 -0.0065294328 1.2486406e-08 2.5527464e-07 2.1145592e-07 -4.2927134e-07 -0.0065294328 0 8734800 -0.0065294337 -0.0065294337 1.3191748e-08 2.5647078e-07 2.1247755e-07 -4.2937309e-07 -0.0065294337 0 8734900 -0.0065294346 -0.0065294346 1.3875095e-08 2.5761483e-07 2.1345511e-07 -4.2944465e-07 -0.0065294346 0 8735000 -0.0065294355 -0.0065294355 1.453714e-08 2.5870845e-07 2.1439e-07 -4.2948703e-07 -0.0065294355 0 8735100 -0.0065294364 -0.0065294364 1.5178518e-08 2.597532e-07 2.1528356e-07 -4.295012e-07 -0.0065294364 0 8735200 -0.0065294373 -0.0065294373 1.5799878e-08 2.6075066e-07 2.161371e-07 -4.2948813e-07 -0.0065294373 0 8735300 -0.0065294382 -0.0065294382 1.6401809e-08 2.617023e-07 2.1695186e-07 -4.2944873e-07 -0.0065294382 0 8735400 -0.006529439 -0.006529439 1.6984926e-08 2.6260956e-07 2.1772909e-07 -4.2938387e-07 -0.006529439 0 8735500 -0.0065294399 -0.0065294399 1.754977e-08 2.6347383e-07 2.1846993e-07 -4.2929444e-07 -0.0065294399 0 8735600 -0.0065294408 -0.0065294408 1.8096915e-08 2.6429646e-07 2.1917554e-07 -4.2918126e-07 -0.0065294408 0 8735700 -0.0065294417 -0.0065294417 1.8626886e-08 2.6507877e-07 2.1984702e-07 -4.2904513e-07 -0.0065294417 0 8735800 -0.0065294426 -0.0065294426 1.9140213e-08 2.6582203e-07 2.2048546e-07 -4.2888685e-07 -0.0065294426 0 8735900 -0.0065294435 -0.0065294435 1.9637391e-08 2.6652745e-07 2.2109189e-07 -4.2870716e-07 -0.0065294435 0 8736000 -0.0065294443 -0.0065294443 2.0118894e-08 2.6719622e-07 2.2166728e-07 -4.2850682e-07 -0.0065294443 0 8736100 -0.0065294452 -0.0065294452 2.0585208e-08 2.6782949e-07 2.2221264e-07 -4.282865e-07 -0.0065294452 0 8736200 -0.0065294461 -0.0065294461 2.1036778e-08 2.6842838e-07 2.2272888e-07 -4.2804693e-07 -0.0065294461 0 8736300 -0.006529447 -0.006529447 2.1474068e-08 2.6899397e-07 2.2321695e-07 -4.2778872e-07 -0.006529447 0 8736400 -0.0065294478 -0.0065294478 2.1897471e-08 2.6952729e-07 2.2367771e-07 -4.2751258e-07 -0.0065294478 0 8736500 -0.0065294487 -0.0065294487 2.2307426e-08 2.7002937e-07 2.2411201e-07 -4.272191e-07 -0.0065294487 0 8736600 -0.0065294496 -0.0065294496 2.2704318e-08 2.7050116e-07 2.2452067e-07 -4.2690888e-07 -0.0065294496 0 8736700 -0.0065294504 -0.0065294504 2.3088556e-08 2.7094365e-07 2.2490452e-07 -4.2658251e-07 -0.0065294504 0 8736750 -0.0065294509 -0.0065294509 2.3276035e-08 2.7115417e-07 2.2508738e-07 -4.2641345e-07 -0.0065294509 0 Loop time of 43.8649 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652935237524 -0.00652945087104 -0.00652945087967 Force two-norm initial, final = 5.72275e-06 2.93825e-06 Force max component initial, final = 4.55007e-06 5.14099e-07 Final line search alpha, max atom move = 1 5.14099e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.048 | 40.048 | 40.048 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89692 | 0.89692 | 0.89692 | 0.0 | 2.04 Output | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.09 Modify | 0.027039 | 0.027039 | 0.027039 | 0.0 | 0.06 Other | | 2.853 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8736750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736750 -0.006530218 -0.006530218 -0.0011744967 0.00095918535 -5.8255415e-06 -0.00447685 -0.006530218 0 8736800 -0.0065302196 -0.0065302196 -2.0399871e-06 5.5635757e-05 5.2504817e-06 -6.70062e-05 -0.0065302196 0 8736900 -0.0065302208 -0.0065302208 -9.0708094e-07 -1.7506642e-06 -1.6769708e-06 7.0639221e-07 -0.0065302208 0 8737000 -0.0065302221 -0.0065302221 -8.7998797e-07 -1.7779283e-06 -1.5716521e-06 7.0961645e-07 -0.0065302221 0 8737100 -0.0065302233 -0.0065302233 -8.5388524e-07 -1.7241059e-06 -1.5237647e-06 6.8621488e-07 -0.0065302233 0 8737200 -0.0065302244 -0.0065302244 -8.2865893e-07 -1.6717048e-06 -1.477495e-06 6.6322304e-07 -0.0065302244 0 8737300 -0.0065302256 -0.0065302256 -8.0427538e-07 -1.6208706e-06 -1.4326127e-06 6.4065711e-07 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-2.8701353e-08 -2.7830076e-08 -1.6896527e-07 -0.0065302928 0 8746400 -0.0065302935 -0.0065302935 -7.3329341e-08 -2.4693656e-08 -2.429209e-08 -1.7100228e-07 -0.0065302935 0 8746500 -0.0065302941 -0.0065302941 -7.1536535e-08 -2.0785836e-08 -2.0842167e-08 -1.729816e-07 -0.0065302941 0 8746600 -0.0065302947 -0.0065302947 -6.9785997e-08 -1.6975236e-08 -1.7477954e-08 -1.749048e-07 -0.0065302947 0 8746700 -0.0065302953 -0.0065302953 -6.8076551e-08 -1.3259197e-08 -1.4197109e-08 -1.7677335e-07 -0.0065302953 0 8746750 -0.0065302956 -0.0065302956 -6.7236891e-08 -1.1435838e-08 -1.2587248e-08 -1.7768759e-07 -0.0065302956 0 Loop time of 43.8833 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653021804212 -0.00653029558118 -0.00653029558724 Force two-norm initial, final = 1.26568e-05 2.46165e-06 Force max component initial, final = 1.18666e-05 4.26729e-07 Final line search alpha, max atom move = 1 4.26729e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.742 | 39.742 | 39.742 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83195 | 0.83195 | 0.83195 | 0.0 | 1.90 Output | 0.0033531 | 0.0033531 | 0.0033531 | 0.0 | 0.01 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.28 Other | | 3.181 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8746750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8746750 -0.0065315874 -0.0065315874 -0.0019738324 0.00079428901 -1.1173011e-05 -0.0067046131 -0.0065315874 0 8746800 -0.0065315904 -0.0065315904 -3.4527473e-06 6.4469095e-05 2.1986887e-05 -9.6814224e-05 -0.0065315904 0 8746900 -0.0065315924 -0.0065315924 -1.6116272e-06 -3.0409488e-06 -2.9747096e-06 1.1807769e-06 -0.0065315924 0 8747000 -0.0065315943 -0.0065315943 -1.5651003e-06 -3.0366975e-06 -2.8572941e-06 1.1986906e-06 -0.0065315943 0 8747100 -0.0065315961 -0.0065315961 -1.5202899e-06 -2.9562935e-06 -2.7812533e-06 1.176677e-06 -0.0065315961 0 8747200 -0.0065315979 -0.0065315979 -1.4770144e-06 -2.8780048e-06 -2.7075248e-06 1.1544863e-06 -0.0065315979 0 8747300 -0.0065315996 -0.0065315996 -1.4352121e-06 -2.8019335e-06 -2.6358906e-06 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4.5085721e-08 -0.0065316652 0 8756400 -0.0065316656 -0.0065316656 -1.7748721e-07 -2.9539042e-07 -2.7836737e-07 4.1296145e-08 -0.0065316656 0 8756500 -0.0065316661 -0.0065316661 -1.7423715e-07 -2.8845281e-07 -2.7185139e-07 3.7592756e-08 -0.0065316661 0 8756600 -0.0065316665 -0.0065316665 -1.7105952e-07 -2.8167057e-07 -2.6548144e-07 3.3973465e-08 -0.0065316665 0 8756700 -0.006531667 -0.006531667 -1.679524e-07 -2.750397e-07 -2.5925373e-07 3.0436229e-08 -0.006531667 0 8756750 -0.0065316672 -0.0065316672 -1.664247e-07 -2.717798e-07 -2.5619207e-07 2.8697757e-08 -0.0065316672 0 Loop time of 43.7834 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653158742987 -0.00653166717619 -0.00653166718058 Force two-norm initial, final = 1.84694e-05 2.09679e-06 Force max component initial, final = 1.777e-05 3.6803e-07 Final line search alpha, max atom move = 1 3.6803e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1782 | 1.1782 | 1.1782 | 0.0 | 2.69 Output | 0.0033896 | 0.0033896 | 0.0033896 | 0.0 | 0.01 Modify | 0.092348 | 0.092348 | 0.092348 | 0.0 | 0.21 Other | | 3.093 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8756750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8756750 -0.0065335807 -0.0065335807 -0.002906529 0.0012645068 -0.00021324014 -0.0097708536 -0.0065335807 0 8756800 -0.0065335864 -0.0065335864 -4.9942134e-06 0.00010321378 2.3955967e-05 -0.00014215239 -0.0065335864 0 8756900 -0.0065335898 -0.0065335898 -2.3223584e-06 -3.9240514e-06 -4.2911971e-06 1.2481733e-06 -0.0065335898 0 8757000 -0.006533593 -0.006533593 -2.2573983e-06 -3.9648341e-06 -4.1084159e-06 1.3010553e-06 -0.006533593 0 8757100 -0.006533596 -0.006533596 -2.1948398e-06 -3.8691676e-06 -4.0086429e-06 1.2932911e-06 -0.006533596 0 8757200 -0.0065335989 -0.0065335989 -2.1344295e-06 -3.7757574e-06 -3.9118229e-06 1.2842917e-06 -0.0065335989 0 8757300 -0.0065336017 -0.0065336017 -2.0760793e-06 -3.6848461e-06 -3.8175918e-06 1.2742001e-06 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3.05834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.297 | 39.297 | 39.297 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0891 | 1.0891 | 1.0891 | 0.0 | 2.49 Output | 0.0034134 | 0.0034134 | 0.0034134 | 0.0 | 0.01 Modify | 0.07196 | 0.07196 | 0.07196 | 0.0 | 0.16 Other | | 3.195 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8766750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8766750 -0.0065363031 -0.0065363031 -0.0039429849 0.0012944228 -0.00040489352 -0.012718484 -0.0065363031 0 8766800 -0.0065363126 -0.0065363126 -6.5836599e-06 0.00012894733 3.5460615e-05 -0.00018415892 -0.0065363126 0 8766900 -0.006536318 -0.006536318 -3.038486e-06 -4.4731676e-06 -5.5876448e-06 9.4535439e-07 -0.006536318 0 8767000 -0.0065363231 -0.0065363231 -2.9555499e-06 -4.536911e-06 -5.372618e-06 1.0428792e-06 -0.0065363231 0 8767100 -0.0065363279 -0.0065363279 -2.8756782e-06 -4.435018e-06 -5.2515352e-06 1.0595187e-06 -0.0065363279 0 8767200 -0.0065363326 -0.0065363326 -2.7985519e-06 -4.3353557e-06 -5.1338366e-06 1.0735365e-06 -0.0065363326 0 8767300 -0.0065363371 -0.0065363371 -2.7240574e-06 -4.2382288e-06 -5.0191026e-06 1.0851591e-06 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-0.0065364683 -0.0065364683 -4.381457e-07 -7.5819763e-07 -8.9456629e-07 3.3832683e-07 -0.0065364683 0 8776500 -0.0065364688 -0.0065364688 -4.3169512e-07 -7.4689457e-07 -8.8117098e-07 3.3298019e-07 -0.0065364688 0 8776600 -0.0065364693 -0.0065364693 -4.2537706e-07 -7.3581771e-07 -8.6804445e-07 3.2773098e-07 -0.0065364693 0 8776700 -0.0065364697 -0.0065364697 -4.1918817e-07 -7.2496164e-07 -8.5518028e-07 3.2257741e-07 -0.0065364697 0 8776750 -0.00653647 -0.00653647 -4.1614114e-07 -7.1961475e-07 -8.4884463e-07 3.2003594e-07 -0.00653647 0 Loop time of 43.9254 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653630309916 -0.00653646996511 -0.00653646996976 Force two-norm initial, final = 3.4701e-05 2.15622e-06 Force max component initial, final = 3.36954e-05 4.03587e-07 Final line search alpha, max atom move = 1 4.03587e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0101 | 1.0101 | 1.0101 | 0.0 | 2.30 Output | 0.060582 | 0.060582 | 0.060582 | 0.0 | 0.14 Modify | 0.051581 | 0.051581 | 0.051581 | 0.0 | 0.12 Other | | 3.27 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8776750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8776750 -0.0065392945 -0.0065392945 -0.0042317957 0.0016713946 -0.00025076778 -0.014116014 -0.0065392945 0 8776800 -0.0065393068 -0.0065393068 -7.392525e-06 0.0001481596 3.9522816e-05 -0.00020985999 -0.0065393068 0 8776900 -0.0065393144 -0.0065393144 -3.6028757e-06 -4.4471627e-06 -6.7104954e-06 3.4903113e-07 -0.0065393144 0 8777000 -0.0065393216 -0.0065393216 -3.5058264e-06 -4.5430456e-06 -6.4638499e-06 4.8941636e-07 -0.0065393216 0 8777100 -0.0065393285 -0.0065393285 -3.4123743e-06 -4.4458097e-06 -6.3259663e-06 5.346532e-07 -0.0065393285 0 8777200 -0.0065393352 -0.0065393352 -3.3221557e-06 -4.3505566e-06 -6.1917777e-06 5.7586733e-07 -0.0065393352 0 8777300 -0.0065393416 -0.0065393416 -3.2350351e-06 -4.2576584e-06 -6.0608084e-06 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-0.0065395258 0 8785500 -0.0065395266 -0.0065395266 -6.3463127e-07 -9.6087946e-07 -1.3647971e-06 4.2178273e-07 -0.0065395266 0 8785600 -0.0065395274 -0.0065395274 -6.2532743e-07 -9.4699608e-07 -1.3449397e-06 4.1595344e-07 -0.0065395274 0 8785700 -0.0065395282 -0.0065395282 -6.1621862e-07 -9.333913e-07 -1.3254821e-06 4.1021752e-07 -0.0065395282 0 8785800 -0.006539529 -0.006539529 -6.0729978e-07 -9.2005852e-07 -1.3064148e-06 4.0457403e-07 -0.006539529 0 8785900 -0.0065395298 -0.0065395298 -5.9856604e-07 -9.0699132e-07 -1.2877288e-06 3.9902198e-07 -0.0065395298 0 8786000 -0.0065395305 -0.0065395305 -5.9001263e-07 -8.9418341e-07 -1.2694149e-06 3.9356038e-07 -0.0065395305 0 8786100 -0.0065395313 -0.0065395313 -5.8163498e-07 -8.816287e-07 -1.2514644e-06 3.8818818e-07 -0.0065395313 0 8786200 -0.006539532 -0.006539532 -5.7342859e-07 -8.6932123e-07 -1.2338688e-06 3.8290428e-07 -0.006539532 0 8786300 -0.0065395327 -0.0065395327 -5.6538914e-07 -8.5725522e-07 -1.2166198e-06 3.7770758e-07 -0.0065395327 0 8786400 -0.0065395334 -0.0065395334 -5.5751241e-07 -8.45425e-07 -1.1997092e-06 3.7259698e-07 -0.0065395334 0 8786500 -0.0065395342 -0.0065395342 -5.4979432e-07 -8.3382508e-07 -1.1831292e-06 3.675713e-07 -0.0065395342 0 8786600 -0.0065395349 -0.0065395349 -5.4223089e-07 -8.2245007e-07 -1.166872e-06 3.6262942e-07 -0.0065395349 0 8786700 -0.0065395355 -0.0065395355 -5.3481827e-07 -8.1129476e-07 -1.1509302e-06 3.5777013e-07 -0.0065395355 0 8786750 -0.0065395359 -0.0065395359 -5.3116734e-07 -8.057979e-07 -1.1430752e-06 3.553711e-07 -0.0065395359 0 Loop time of 43.9023 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653929448743 -0.00653953587198 -0.00653953587876 Force two-norm initial, final = 3.86826e-05 2.60406e-06 Force max component initial, final = 3.73854e-05 5.8618e-07 Final line search alpha, max atom move = 1 5.8618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.36 | 39.36 | 39.36 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0844 | 1.0844 | 1.0844 | 0.0 | 2.47 Output | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 0.01 Modify | 0.067904 | 0.067904 | 0.067904 | 0.0 | 0.15 Other | | 3.387 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8786750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8786750 -0.0065427457 -0.0065427457 -0.0047598886 0.0017393002 -0.00021553369 -0.015803432 -0.0065427457 0 8786800 -0.0065427615 -0.0065427615 -8.2669197e-06 0.00016387378 4.8925099e-05 -0.00023759964 -0.0065427615 0 8786900 -0.0065427715 -0.0065427715 -4.0761617e-06 -3.9636545e-06 -7.7685096e-06 -4.9632098e-07 -0.0065427715 0 8787000 -0.0065427812 -0.0065427812 -3.9677588e-06 -4.0886072e-06 -7.5058864e-06 -3.0878294e-07 -0.0065427812 0 8787100 -0.0065427905 -0.0065427905 -3.8633801e-06 -4.0043306e-06 -7.3539381e-06 -2.3187157e-07 -0.0065427905 0 8787200 -0.0065427995 -0.0065427995 -3.7626279e-06 -3.9216678e-06 -7.2058623e-06 -1.6035366e-07 -0.0065427995 0 8787300 -0.0065428081 -0.0065428081 -3.6653494e-06 -3.841027e-06 -7.0611641e-06 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0 8796400 -0.0065430803 -0.0065430803 -6.7112505e-07 -8.2733619e-07 -1.5183406e-06 3.3230167e-07 -0.0065430803 0 8796500 -0.0065430814 -0.0065430814 -6.6233115e-07 -8.1668781e-07 -1.4985494e-06 3.2824378e-07 -0.0065430814 0 8796600 -0.0065430825 -0.0065430825 -6.5370942e-07 -8.0623982e-07 -1.4791332e-06 3.2424479e-07 -0.0065430825 0 8796700 -0.0065430835 -0.0065430835 -6.452556e-07 -7.9598767e-07 -1.4600836e-06 3.2030444e-07 -0.0065430835 0 8796750 -0.006543084 -0.006543084 -6.4109037e-07 -7.9093365e-07 -1.4506936e-06 3.1835614e-07 -0.006543084 0 Loop time of 43.961 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654274572428 -0.00654308403408 -0.00654308404445 Force two-norm initial, final = 4.33193e-05 3.21946e-06 Force max component initial, final = 4.1839e-05 7.67901e-07 Final line search alpha, max atom move = 1 7.67901e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3291 | 1.3291 | 1.3291 | 0.0 | 3.02 Output | 0.0033815 | 0.0033815 | 0.0033815 | 0.0 | 0.01 Modify | 0.031245 | 0.031245 | 0.031245 | 0.0 | 0.07 Other | | 3.134 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8796750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8796750 -0.0065463996 -0.0065463996 -0.0048499172 0.0021974481 0.00015010755 -0.016897307 -0.0065463996 0 8796800 -0.0065464183 -0.0065464183 -8.5644591e-06 0.00018099013 5.5754627e-05 -0.00026243813 -0.0065464183 0 8796900 -0.0065464307 -0.0065464307 -4.3387808e-06 -2.9283526e-06 -8.6073547e-06 -1.4806351e-06 -0.0065464307 0 8797000 -0.0065464427 -0.0065464427 -4.2249727e-06 -3.0964373e-06 -8.328543e-06 -1.2499376e-06 -0.0065464427 0 8797100 -0.0065464542 -0.0065464542 -4.115394e-06 -3.0337552e-06 -8.1677764e-06 -1.1446503e-06 -0.0065464542 0 8797200 -0.0065464653 -0.0065464653 -4.0096329e-06 -2.9721685e-06 -8.0109509e-06 -1.0457794e-06 -0.0065464653 0 8797300 -0.0065464761 -0.0065464761 -3.9075282e-06 -2.9121383e-06 -7.8575407e-06 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-0.0065468344 0 8806400 -0.006546836 -0.006546836 -7.6004107e-07 -6.7201581e-07 -1.8120643e-06 2.0395685e-07 -0.006546836 0 8806500 -0.0065468375 -0.0065468375 -7.5063003e-07 -6.6389481e-07 -1.7895769e-06 2.0158158e-07 -0.0065468375 0 8806600 -0.0065468391 -0.0065468391 -7.4139882e-07 -6.5592185e-07 -1.7675048e-06 1.9923018e-07 -0.0065468391 0 8806700 -0.0065468406 -0.0065468406 -7.3234306e-07 -6.4809364e-07 -1.7458389e-06 1.9690339e-07 -0.0065468406 0 8806750 -0.0065468414 -0.0065468414 -7.2787962e-07 -6.4423282e-07 -1.7351555e-06 1.9574945e-07 -0.0065468414 0 Loop time of 43.7764 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654639963589 -0.00654684134914 -0.00654684136419 Force two-norm initial, final = 4.64969e-05 3.87973e-06 Force max component initial, final = 4.47162e-05 9.35459e-07 Final line search alpha, max atom move = 1 9.35459e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0277 | 1.0277 | 1.0277 | 0.0 | 2.35 Output | 0.0033298 | 0.0033298 | 0.0033298 | 0.0 | 0.01 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.26 Other | | 3.338 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8806750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8806750 -0.0065506125 -0.0065506125 -0.005444668 0.0014190712 -3.3574617e-06 -0.017749718 -0.0065506125 0 8806800 -0.0065506333 -0.0065506333 -9.0411492e-06 0.00017127906 7.3479108e-05 -0.00027188161 -0.0065506333 0 8806900 -0.006550648 -0.006550648 -4.4578642e-06 -1.6092626e-06 -9.2721764e-06 -2.4921536e-06 -0.006550648 0 8807000 -0.0065506623 -0.0065506623 -4.3417805e-06 -1.7680089e-06 -9.0277244e-06 -2.2296082e-06 -0.0065506623 0 8807100 -0.006550676 -0.006550676 -4.2300124e-06 -1.7304364e-06 -8.8604409e-06 -2.0991598e-06 -0.006550676 0 8807200 -0.0065506893 -0.0065506893 -4.1221721e-06 -1.6935781e-06 -8.6969946e-06 -1.9759435e-06 -0.0065506893 0 8807300 -0.0065507021 -0.0065507021 -4.0180926e-06 -1.6578003e-06 -8.5369681e-06 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-1.6847686e-08 -0.0065510568 0 8812800 -0.0065510603 -0.0065510603 -1.3418818e-06 -6.3593565e-07 -3.376301e-06 -1.3408563e-08 -0.0065510603 0 8812900 -0.0065510637 -0.0065510637 -1.3212535e-06 -6.2696315e-07 -3.3265529e-06 -1.02444e-08 -0.0065510637 0 8813000 -0.006551067 -0.006551067 -1.3011047e-06 -6.18177e-07 -3.2777985e-06 -7.3384534e-09 -0.006551067 0 8813100 -0.0065510703 -0.0065510703 -1.2814211e-06 -6.0957247e-07 -3.230016e-06 -4.6749148e-09 -0.0065510703 0 8813200 -0.0065510735 -0.0065510735 -1.2621893e-06 -6.0114496e-07 -3.1831842e-06 -2.2388384e-09 -0.0065510735 0 8813300 -0.0065510767 -0.0065510767 -1.243396e-06 -5.9288998e-07 -3.137282e-06 -1.6089378e-11 -0.0065510767 0 8813400 -0.0065510799 -0.0065510799 -1.2250286e-06 -5.8480323e-07 -3.0922892e-06 2.0066582e-09 -0.0065510799 0 8813500 -0.006551083 -0.006551083 -1.2070747e-06 -5.7688049e-07 -3.0481857e-06 3.8420179e-09 -0.006551083 0 8813600 -0.0065510861 -0.0065510861 -1.1895226e-06 -5.6911766e-07 -3.0049521e-06 5.5018785e-09 -0.0065510861 0 8813700 -0.0065510891 -0.0065510891 -1.1723608e-06 -5.615108e-07 -2.9625691e-06 6.9974573e-09 -0.0065510891 0 8813800 -0.006551092 -0.006551092 -1.1555783e-06 -5.5405603e-07 -2.9210183e-06 8.3394098e-09 -0.006551092 0 8813900 -0.006551095 -0.006551095 -1.1391644e-06 -5.4674963e-07 -2.8802812e-06 9.5376952e-09 -0.006551095 0 8814000 -0.0065510979 -0.0065510979 -1.1231088e-06 -5.3958795e-07 -2.8403401e-06 1.0601799e-08 -0.0065510979 0 8814100 -0.0065511007 -0.0065511007 -1.1074015e-06 -5.3256748e-07 -2.8011775e-06 1.1540621e-08 -0.0065511007 0 8814200 -0.0065511035 -0.0065511035 -1.0920328e-06 -5.2568477e-07 -2.7627763e-06 1.2362591e-08 -0.0065511035 0 8814300 -0.0065511063 -0.0065511063 -1.0769935e-06 -5.1893647e-07 -2.7251198e-06 1.3075606e-08 -0.0065511063 0 8814400 -0.0065511091 -0.0065511091 -1.0622746e-06 -5.1231938e-07 -2.6881916e-06 1.3687184e-08 -0.0065511091 0 8814500 -0.0065511118 -0.0065511118 -1.0478673e-06 -5.0583032e-07 -2.6519759e-06 1.4204366e-08 -0.0065511118 0 8814600 -0.0065511144 -0.0065511144 -1.0337632e-06 -4.9946624e-07 -2.616457e-06 1.4633803e-08 -0.0065511144 0 8814700 -0.0065511171 -0.0065511171 -1.019954e-06 -4.9322413e-07 -2.5816197e-06 1.4981755e-08 -0.0065511171 0 8814800 -0.0065511197 -0.0065511197 -1.006432e-06 -4.8710113e-07 -2.5474491e-06 1.5254134e-08 -0.0065511197 0 8814900 -0.0065511222 -0.0065511222 -9.9318948e-07 -4.810944e-07 -2.5139305e-06 1.5456499e-08 -0.0065511222 0 8815000 -0.0065511248 -0.0065511248 -9.8021898e-07 -4.7520122e-07 -2.4810498e-06 1.5594056e-08 -0.0065511248 0 8815100 -0.0065511273 -0.0065511273 -9.6751336e-07 -4.6941891e-07 -2.4487929e-06 1.5671767e-08 -0.0065511273 0 8815200 -0.0065511298 -0.0065511298 -9.5506566e-07 -4.6374486e-07 -2.4171464e-06 1.569426e-08 -0.0065511298 0 8815300 -0.0065511322 -0.0065511322 -9.4286916e-07 -4.5817657e-07 -2.3860968e-06 1.5665894e-08 -0.0065511322 0 8815400 -0.0065511346 -0.0065511346 -9.3091733e-07 -4.5271157e-07 -2.3556312e-06 1.5590771e-08 -0.0065511346 0 8815500 -0.006551137 -0.006551137 -9.1920385e-07 -4.4734747e-07 -2.3257368e-06 1.5472744e-08 -0.006551137 0 8815600 -0.0065511394 -0.0065511394 -9.0772258e-07 -4.4208196e-07 -2.2964013e-06 1.5315456e-08 -0.0065511394 0 8815700 -0.0065511417 -0.0065511417 -8.9646761e-07 -4.3691274e-07 -2.2676124e-06 1.5122287e-08 -0.0065511417 0 8815800 -0.006551144 -0.006551144 -8.8543316e-07 -4.3183763e-07 -2.2393583e-06 1.4896421e-08 -0.006551144 0 8815900 -0.0065511463 -0.0065511463 -8.7461366e-07 -4.2685449e-07 -2.2116274e-06 1.4640897e-08 -0.0065511463 0 8816000 -0.0065511485 -0.0065511485 -8.6400368e-07 -4.219612e-07 -2.1844083e-06 1.4358502e-08 -0.0065511485 0 8816100 -0.0065511508 -0.0065511508 -8.5359798e-07 -4.1715573e-07 -2.1576901e-06 1.4051879e-08 -0.0065511508 0 8816200 -0.006551153 -0.006551153 -8.4339145e-07 -4.1243613e-07 -2.1314617e-06 1.3723511e-08 -0.006551153 0 8816300 -0.0065511552 -0.0065511552 -8.3337916e-07 -4.0780042e-07 -2.1057128e-06 1.3375704e-08 -0.0065511552 0 8816400 -0.0065511573 -0.0065511573 -8.235563e-07 -4.0324674e-07 -2.0804328e-06 1.3010629e-08 -0.0065511573 0 8816500 -0.0065511595 -0.0065511595 -8.1391822e-07 -3.9877326e-07 -2.0556117e-06 1.2630321e-08 -0.0065511595 0 8816600 -0.0065511616 -0.0065511616 -8.044604e-07 -3.9437819e-07 -2.0312397e-06 1.2236668e-08 -0.0065511616 0 8816700 -0.0065511637 -0.0065511637 -7.9517844e-07 -3.9005978e-07 -2.007307e-06 1.1831447e-08 -0.0065511637 0 8816750 -0.0065511647 -0.0065511647 -7.9060207e-07 -3.879288e-07 -1.9955024e-06 1.1625025e-08 -0.0065511647 0 Loop time of 43.8725 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655061252642 -0.00655116468697 -0.00655116470766 Force two-norm initial, final = 4.86882e-05 4.54883e-06 Force max component initial, final = 4.69515e-05 1.09035e-06 Final line search alpha, max atom move = 1 1.09035e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.386 | 39.386 | 39.386 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0555 | 1.0555 | 1.0555 | 0.0 | 2.41 Output | 0.0033786 | 0.0033786 | 0.0033786 | 0.0 | 0.01 Modify | 0.047446 | 0.047446 | 0.047446 | 0.0 | 0.11 Other | | 3.38 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8816750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8816750 -0.0065550019 -0.0065550019 -0.0054579409 0.0010405054 0.00025115811 -0.017665486 -0.0065550019 0 8816800 -0.0065550231 -0.0065550231 -8.72242e-06 0.00015788873 8.8772942e-05 -0.00027282893 -0.0065550231 0 8816900 -0.0065550391 -0.0065550391 -4.2494617e-06 -4.1940374e-08 -9.4450087e-06 -3.2614361e-06 -0.0065550391 0 8817000 -0.0065550546 -0.0065550546 -4.1398599e-06 -1.9066052e-07 -9.2425936e-06 -2.9863256e-06 -0.0065550546 0 8817100 -0.0065550696 -0.0065550696 -4.0343331e-06 -1.809811e-07 -9.0766457e-06 -2.8453726e-06 -0.0065550696 0 8817200 -0.0065550841 -0.0065550841 -3.9325514e-06 -1.7160795e-07 -8.9143137e-06 -2.7117325e-06 -0.0065550841 0 8817300 -0.0065550982 -0.0065550982 -3.8343546e-06 -1.6280817e-07 -8.7552923e-06 -2.5849634e-06 -0.0065550982 0 8817400 -0.0065551118 -0.0065551118 -3.7395907e-06 -1.5454959e-07 -8.5995131e-06 -2.4647094e-06 -0.0065551118 0 8817500 -0.006555125 -0.006555125 -3.6481147e-06 -1.4680118e-07 -8.4469099e-06 -2.3506331e-06 -0.006555125 0 8817600 -0.0065551378 -0.0065551378 -3.5597889e-06 -1.3953362e-07 -8.297418e-06 -2.242415e-06 -0.0065551378 0 8817700 -0.0065551503 -0.0065551503 -3.4744817e-06 -1.3271924e-07 -8.1509738e-06 -2.1397522e-06 -0.0065551503 0 8817800 -0.0065551623 -0.0065551623 -3.3920682e-06 -1.2633188e-07 -8.0075153e-06 -2.0423574e-06 -0.0065551623 0 8817900 -0.006555174 -0.006555174 -3.312429e-06 -1.2034689e-07 -7.8669816e-06 -1.9499584e-06 -0.006555174 0 8818000 -0.0065551854 -0.0065551854 -3.2354505e-06 -1.1474096e-07 -7.7293132e-06 -1.8622972e-06 -0.0065551854 0 8818100 -0.0065551965 -0.0065551965 -3.1610243e-06 -1.0949211e-07 -7.5944515e-06 -1.7791292e-06 -0.0065551965 0 8818200 -0.0065553231 -0.0065553231 -2.7746961e-05 4.6332604e-05 -5.2164484e-05 -7.7409002e-05 -0.0065553231 0 8818300 -0.0065554496 -0.0065554496 -3.0730613e-06 1.9325701e-06 -8.7888646e-06 -2.3628894e-06 -0.0065554496 0 8818400 -0.00655546 -0.00655546 -2.9971035e-06 -7.8343819e-08 -7.3128607e-06 -1.600106e-06 -0.00655546 0 8818500 -0.0065554701 -0.0065554701 -2.9310304e-06 -7.9216042e-08 -7.1831296e-06 -1.5307457e-06 -0.0065554701 0 8818600 -0.0065554799 -0.0065554799 -2.8670629e-06 -7.5516935e-08 -7.0603322e-06 -1.4653396e-06 -0.0065554799 0 8818700 -0.0065554895 -0.0065554895 -2.8051157e-06 -7.2055829e-08 -6.9400353e-06 -1.4032561e-06 -0.0065554895 0 8818800 -0.0065554989 -0.0065554989 -2.7451103e-06 -6.8830767e-08 -6.822176e-06 -1.3443241e-06 -0.0065554989 0 8818900 -0.006555508 -0.006555508 -2.6869715e-06 -6.5827761e-08 -6.7067046e-06 -1.288382e-06 -0.006555508 0 8819000 -0.0065555169 -0.0065555169 -2.6306276e-06 -6.3033566e-08 -6.5935727e-06 -1.2352764e-06 -0.0065555169 0 8819100 -0.0065555255 -0.0065555255 -2.57601e-06 -6.0435699e-08 -6.4827324e-06 -1.1848619e-06 -0.0065555255 0 8819200 -0.006555534 -0.006555534 -2.5230533e-06 -5.8022352e-08 -6.374137e-06 -1.1370004e-06 -0.006555534 0 8819300 -0.0065555423 -0.0065555423 -2.4716947e-06 -5.5782368e-08 -6.2677406e-06 -1.0915611e-06 -0.0065555423 0 8819400 -0.0065555503 -0.0065555503 -2.4218743e-06 -5.370523e-08 -6.1634982e-06 -1.0484195e-06 -0.0065555503 0 8819500 -0.0065555582 -0.0065555582 -2.3735349e-06 -5.1781027e-08 -6.0613655e-06 -1.0074581e-06 -0.0065555582 0 8819600 -0.0065555659 -0.0065555659 -2.3266214e-06 -5.0000345e-08 -5.9612992e-06 -9.6856475e-07 -0.0065555659 0 8819700 -0.0065555734 -0.0065555734 -2.2810816e-06 -4.835435e-08 -5.8632569e-06 -9.3163356e-07 -0.0065555734 0 8819800 -0.0065555808 -0.0065555808 -2.2368651e-06 -4.683468e-08 -5.7671968e-06 -8.9656378e-07 -0.0065555808 0 8819900 -0.006555588 -0.006555588 -2.1939238e-06 -4.543346e-08 -5.6730779e-06 -8.6325993e-07 -0.006555588 0 8820000 -0.006555595 -0.006555595 -2.1522116e-06 -4.4143248e-08 -5.5808602e-06 -8.3163137e-07 -0.006555595 0 8820100 -0.0065556019 -0.0065556019 -2.1116845e-06 -4.2957013e-08 -5.4905044e-06 -8.015921e-07 -0.0065556019 0 8820200 -0.0065556086 -0.0065556086 -2.0723001e-06 -4.1868142e-08 -5.4019717e-06 -7.7306052e-07 -0.0065556086 0 8820300 -0.0065556152 -0.0065556152 -2.034018e-06 -4.0870379e-08 -5.3152243e-06 -7.4595923e-07 -0.0065556152 0 8820400 -0.0065556217 -0.0065556217 -1.9967993e-06 -3.9957843e-08 -5.2302252e-06 -7.2021476e-07 -0.0065556217 0 8820500 -0.006555628 -0.006555628 -1.9606067e-06 -3.9124967e-08 -5.1469378e-06 -6.9575738e-07 -0.006555628 0 8820600 -0.0065556342 -0.0065556342 -1.9254047e-06 -3.8366519e-08 -5.0653265e-06 -6.7252096e-07 -0.0065556342 0 8820700 -0.0065556403 -0.0065556403 -1.8911589e-06 -3.7677563e-08 -4.9853563e-06 -6.5044274e-07 -0.0065556403 0 8820800 -0.0065556463 -0.0065556463 -1.8578365e-06 -3.7053446e-08 -4.9069928e-06 -6.2946316e-07 -0.0065556463 0 8820900 -0.0065556522 -0.0065556522 -1.8254059e-06 -3.6489775e-08 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-4.2046419e-06 -4.689786e-07 -0.0065557004 0 8821900 -0.0065557053 -0.0065557053 -1.5440571e-06 -3.3377987e-08 -4.1418712e-06 -4.5692211e-07 -0.0065557053 0 8822000 -0.0065557101 -0.0065557101 -1.5196819e-06 -3.325342e-08 -4.0803445e-06 -4.454477e-07 -0.0065557101 0 8822100 -0.0065557149 -0.0065557149 -1.4959046e-06 -3.3153019e-08 -4.0200356e-06 -4.3452529e-07 -0.0065557149 0 8822200 -0.0065557196 -0.0065557196 -1.4727066e-06 -3.3074782e-08 -3.9609185e-06 -4.2412633e-07 -0.0065557196 0 8822300 -0.0065557242 -0.0065557242 -1.4500695e-06 -3.3016854e-08 -3.902968e-06 -4.1422369e-07 -0.0065557242 0 8822400 -0.0065557287 -0.0065557287 -1.4279761e-06 -3.2977495e-08 -3.846159e-06 -4.0479168e-07 -0.0065557287 0 8822500 -0.0065557332 -0.0065557332 -1.4064095e-06 -3.2955072e-08 -3.7904675e-06 -3.958059e-07 -0.0065557332 0 8822600 -0.0065557376 -0.0065557376 -1.3853536e-06 -3.2948054e-08 -3.7358695e-06 -3.8724321e-07 -0.0065557376 0 8822700 -0.0065557419 -0.0065557419 -1.3647928e-06 -3.2955003e-08 -3.6823417e-06 -3.7908166e-07 -0.0065557419 0 8822800 -0.0065557462 -0.0065557462 -1.3447121e-06 -3.2974579e-08 -3.6298612e-06 -3.7130042e-07 -0.0065557462 0 8822900 -0.0065557504 -0.0065557504 -1.325097e-06 -3.300552e-08 -3.5784058e-06 -3.6387973e-07 -0.0065557504 0 8823000 -0.0065557545 -0.0065557545 -1.3059337e-06 -3.3046654e-08 -3.5279536e-06 -3.5680085e-07 -0.0065557545 0 8823100 -0.0065557586 -0.0065557586 -1.2872086e-06 -3.309688e-08 -3.478483e-06 -3.50046e-07 -0.0065557586 0 8823200 -0.0065557627 -0.0065557627 -1.2689089e-06 -3.3155175e-08 -3.4299732e-06 -3.4359831e-07 -0.0065557627 0 8823300 -0.0065557666 -0.0065557666 -1.251022e-06 -3.3220573e-08 -3.3824035e-06 -3.3744179e-07 -0.0065557666 0 8823400 -0.0065557706 -0.0065557706 -1.2335358e-06 -3.3292191e-08 -3.3357539e-06 -3.3156127e-07 -0.0065557706 0 8823500 -0.0065557744 -0.0065557744 -1.2164387e-06 -3.3369184e-08 -3.2900046e-06 -3.2594233e-07 -0.0065557744 0 8823600 -0.0065557783 -0.0065557783 -1.1997195e-06 -3.3450759e-08 -3.2451365e-06 -3.2057135e-07 -0.0065557783 0 8823700 -0.006555782 -0.006555782 -1.1833674e-06 -3.3536249e-08 -3.2011306e-06 -3.1543538e-07 -0.006555782 0 8823800 -0.0065557858 -0.0065557858 -1.1673719e-06 -3.3624938e-08 -3.1579686e-06 -3.1052212e-07 -0.0065557858 0 8823900 -0.0065557894 -0.0065557894 -1.1517228e-06 -3.3716205e-08 -3.1156322e-06 -3.0581994e-07 -0.0065557894 0 8824000 -0.0065557931 -0.0065557931 -1.1364104e-06 -3.3809468e-08 -3.074104e-06 -3.013178e-07 -0.0065557931 0 8824100 -0.0065557967 -0.0065557967 -1.1214253e-06 -3.390422e-08 -3.0333665e-06 -2.9700523e-07 -0.0065557967 0 8824200 -0.0065558002 -0.0065558002 -1.1067584e-06 -3.3999938e-08 -2.9934028e-06 -2.9287231e-07 -0.0065558002 0 8824300 -0.0065558037 -0.0065558037 -1.0924008e-06 -3.4096175e-08 -2.9541965e-06 -2.889096e-07 -0.0065558037 0 8824400 -0.0065558072 -0.0065558072 -1.078344e-06 -3.4192494e-08 -2.9157312e-06 -2.851082e-07 -0.0065558072 0 8824500 -0.0065558106 -0.0065558106 -1.0645798e-06 -3.4288512e-08 -2.8779911e-06 -2.8145962e-07 -0.0065558106 0 8824600 -0.006555814 -0.006555814 -1.0511002e-06 -3.4383874e-08 -2.8409608e-06 -2.7795587e-07 -0.006555814 0 8824700 -0.0065558173 -0.0065558173 -1.0378975e-06 -3.4478233e-08 -2.804625e-06 -2.7458932e-07 -0.0065558173 0 8824800 -0.0065558206 -0.0065558206 -1.0249644e-06 -3.4571333e-08 -2.7689689e-06 -2.7135278e-07 -0.0065558206 0 8824900 -0.0065558239 -0.0065558239 -1.0122934e-06 -3.4662843e-08 -2.733978e-06 -2.682394e-07 -0.0065558239 0 8825000 -0.0065558271 -0.0065558271 -9.9987779e-07 -3.4752529e-08 -2.6996381e-06 -2.6524272e-07 -0.0065558271 0 8825100 -0.0065558303 -0.0065558303 -9.8771068e-07 -3.4840169e-08 -2.6659353e-06 -2.6235659e-07 -0.0065558303 0 8825200 -0.0065558334 -0.0065558334 -9.7578556e-07 -3.4925552e-08 -2.6328559e-06 -2.595752e-07 -0.0065558334 0 8825300 -0.0065558365 -0.0065558365 -9.6409609e-07 -3.5008489e-08 -2.6003868e-06 -2.5689302e-07 -0.0065558365 0 8825400 -0.0065558396 -0.0065558396 -9.5263616e-07 -3.5088809e-08 -2.5685148e-06 -2.5430486e-07 -0.0065558396 0 8825500 -0.0065558427 -0.0065558427 -9.413998e-07 -3.5166359e-08 -2.5372273e-06 -2.5180574e-07 -0.0065558427 0 8825600 -0.0065558457 -0.0065558457 -9.3038128e-07 -3.5241003e-08 -2.5065118e-06 -2.4939098e-07 -0.0065558457 0 8825700 -0.0065558487 -0.0065558487 -9.1957501e-07 -3.5312623e-08 -2.4763563e-06 -2.4705613e-07 -0.0065558487 0 8825800 -0.0065558516 -0.0065558516 -9.0897561e-07 -3.5381116e-08 -2.4467487e-06 -2.4479703e-07 -0.0065558516 0 8825900 -0.0065558546 -0.0065558546 -8.9857781e-07 -3.5446385e-08 -2.4176774e-06 -2.4260963e-07 -0.0065558546 0 8826000 -0.0065558575 -0.0065558575 -8.8837655e-07 -3.5508351e-08 -2.3891311e-06 -2.4049019e-07 -0.0065558575 0 8826100 -0.0065558603 -0.0065558603 -8.7836691e-07 -3.5566953e-08 -2.3610987e-06 -2.3843513e-07 -0.0065558603 0 8826200 -0.0065558632 -0.0065558632 -8.6854411e-07 -3.5622119e-08 -2.3335691e-06 -2.3644107e-07 -0.0065558632 0 8826300 -0.006555866 -0.006555866 -8.5890353e-07 -3.5673817e-08 -2.306532e-06 -2.345048e-07 -0.006555866 0 8826400 -0.0065558688 -0.0065558688 -8.4944065e-07 -3.5722002e-08 -2.2799767e-06 -2.3262328e-07 -0.0065558688 0 8826500 -0.0065558715 -0.0065558715 -8.4015113e-07 -3.5766633e-08 -2.2538931e-06 -2.3079363e-07 -0.0065558715 0 8826600 -0.0065558743 -0.0065558743 -8.3103076e-07 -3.5807722e-08 -2.2282714e-06 -2.2901316e-07 -0.0065558743 0 8826700 -0.006555877 -0.006555877 -8.220754e-07 -3.584522e-08 -2.2031017e-06 -2.2727928e-07 -0.006555877 0 8826750 -0.0065558783 -0.0065558783 -8.1765835e-07 -3.5862629e-08 -2.1906834e-06 -2.2642903e-07 -0.0065558783 0 Loop time of 43.8401 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065550018877 -0.00655587828509 -0.00655587831187 Force two-norm initial, final = 4.852e-05 5.17503e-06 Force max component initial, final = 4.67064e-05 1.22635e-06 Final line search alpha, max atom move = 1 1.22635e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.695 | 39.695 | 39.695 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0508 | 1.0508 | 1.0508 | 0.0 | 2.40 Output | 0.0034316 | 0.0034316 | 0.0034316 | 0.0 | 0.01 Modify | 0.031162 | 0.031162 | 0.031162 | 0.0 | 0.07 Other | | 3.06 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8826750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8826750 -0.0065598142 -0.0065598142 -0.005532937 0.00032321427 0.00034504425 -0.017267069 -0.0065598142 0 8826800 -0.0065598347 -0.0065598347 -8.1741442e-06 0.0001350529 0.00010525393 -0.00026482927 -0.0065598347 0 8826900 -0.0065598509 -0.0065598509 -3.7886546e-06 1.4291663e-06 -9.1162887e-06 -3.6788412e-06 -0.0065598509 0 8827000 -0.0065598667 -0.0065598667 -3.6925909e-06 1.309422e-06 -8.9751841e-06 -3.4120105e-06 -0.0065598667 0 8827100 -0.0065598819 -0.0065598819 -3.6000819e-06 1.2934709e-06 -8.8180495e-06 -3.2756669e-06 -0.0065598819 0 8827200 -0.0065598967 -0.0065598967 -3.5108887e-06 1.277554e-06 -8.6641749e-06 -3.1460453e-06 -0.0065598967 0 8827300 -0.0065599111 -0.0065599111 -3.4248689e-06 1.2615434e-06 -8.513404e-06 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-1.222063e-06 -0.0065601858 0 8830100 -0.0065601931 -0.0065601931 -1.8931647e-06 8.3885373e-07 -5.3282676e-06 -1.1900801e-06 -0.0065601931 0 8830200 -0.0065602002 -0.0065602002 -1.8594296e-06 8.2590354e-07 -5.2446646e-06 -1.1595277e-06 -0.0065602002 0 8830300 -0.0065602072 -0.0065602072 -1.8266441e-06 8.1313765e-07 -5.1627346e-06 -1.1303354e-06 -0.0065602072 0 8830400 -0.0065602141 -0.0065602141 -1.7947742e-06 8.0055656e-07 -5.0824429e-06 -1.1024362e-06 -0.0065602141 0 8830500 -0.0065602209 -0.0065602209 -1.7637871e-06 7.8816051e-07 -5.0037554e-06 -1.0757663e-06 -0.0065602209 0 8830600 -0.0065602275 -0.0065602275 -1.7336516e-06 7.7594953e-07 -4.9266387e-06 -1.0502655e-06 -0.0065602275 0 8830700 -0.0065602341 -0.0065602341 -1.7043376e-06 7.639234e-07 -4.85106e-06 -1.0258763e-06 -0.0065602341 0 8830800 -0.0065602405 -0.0065602405 -1.6758165e-06 7.5208176e-07 -4.7769872e-06 -1.0025442e-06 -0.0065602405 0 8830900 -0.0065602468 -0.0065602468 -1.6480607e-06 7.4042403e-07 -4.7043889e-06 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-4.8166247e-07 -0.0065604857 0 8836400 -0.006560489 -0.006560489 -8.0914455e-07 3.3235146e-07 -2.2817829e-06 -4.7800225e-07 -0.006560489 0 8836500 -0.0065604922 -0.0065604922 -8.0104066e-07 3.2810227e-07 -2.2568098e-06 -4.7441443e-07 -0.0065604922 0 8836600 -0.0065604953 -0.0065604953 -7.9307919e-07 3.2393087e-07 -2.2322723e-06 -4.7089612e-07 -0.0065604953 0 8836700 -0.0065604985 -0.0065604985 -7.8525668e-07 3.1983578e-07 -2.2081613e-06 -4.6744454e-07 -0.0065604985 0 8836750 -0.0065605 -0.0065605 -7.8139649e-07 3.1781636e-07 -2.1962629e-06 -4.6574295e-07 -0.0065605 0 Loop time of 44.0584 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655981417709 -0.00656050001788 -0.00656050004911 Force two-norm initial, final = 4.7435e-05 5.58863e-06 Force max component initial, final = 4.56304e-05 1.2995e-06 Final line search alpha, max atom move = 1 1.2995e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.94 | 39.94 | 39.94 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85978 | 0.85978 | 0.85978 | 0.0 | 1.95 Output | 0.023962 | 0.023962 | 0.023962 | 0.0 | 0.05 Modify | 0.063826 | 0.063826 | 0.063826 | 0.0 | 0.14 Other | | 3.171 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8836750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836750 -0.0065637914 -0.0065637914 -0.0045470842 -0.000343067 0.0011347447 -0.01443293 -0.0065637914 0 8836800 -0.0065638071 -0.0065638071 -6.4451707e-06 7.7928068e-05 0.00012675762 -0.0002240212 -0.0065638071 0 8836900 -0.006563821 -0.006563821 -2.93957e-06 2.2246469e-06 -7.7035476e-06 -3.3398092e-06 -0.006563821 0 8837000 -0.0065638345 -0.0065638345 -2.8670574e-06 2.2056358e-06 -7.6834706e-06 -3.1233373e-06 -0.0065638345 0 8837100 -0.0065638476 -0.0065638476 -2.7971882e-06 2.1728555e-06 -7.5492837e-06 -3.0151363e-06 -0.0065638476 0 8837200 -0.0065638604 -0.0065638604 -2.7298671e-06 2.1402248e-06 -7.4176908e-06 -2.9121354e-06 -0.0065638604 0 8837300 -0.0065638728 -0.0065638728 -2.6649828e-06 2.1079071e-06 -7.2888262e-06 -2.8140294e-06 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-0.0065644079 0 8846400 -0.0065644112 -0.0065644112 -7.0168329e-07 5.5985431e-07 -2.0216499e-06 -6.4325423e-07 -0.0065644112 0 8846500 -0.0065644144 -0.0065644144 -6.9543469e-07 5.532923e-07 -2.0006363e-06 -6.3896004e-07 -0.0065644144 0 8846600 -0.0065644177 -0.0065644177 -6.8929031e-07 5.468487e-07 -1.979986e-06 -6.3473364e-07 -0.0065644177 0 8846700 -0.0065644209 -0.0065644209 -6.8324763e-07 5.4052106e-07 -1.9596912e-06 -6.3057272e-07 -0.0065644209 0 8846750 -0.0065644225 -0.0065644225 -6.8026367e-07 5.374e-07 -1.9496749e-06 -6.2851615e-07 -0.0065644225 0 Loop time of 43.8813 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656379138388 -0.00656442249055 -0.0065644225226 Force two-norm initial, final = 4.00695e-05 5.66127e-06 Force max component initial, final = 3.81232e-05 1.27884e-06 Final line search alpha, max atom move = 1 1.27884e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98321 | 0.98321 | 0.98321 | 0.0 | 2.24 Output | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 0.01 Modify | 0.047494 | 0.047494 | 0.047494 | 0.0 | 0.11 Other | | 3.177 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8846750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8846750 -0.0065669659 -0.0065669659 -0.0034798521 -0.0013199719 0.0017908819 -0.010910466 -0.0065669659 0 8846800 -0.0065669761 -0.0065669761 -4.5704239e-06 6.6617834e-06 0.00014773052 -0.00016810358 -0.0065669761 0 8846900 -0.0065669862 -0.0065669862 -1.9736907e-06 2.0302206e-06 -5.4990765e-06 -2.4522163e-06 -0.0065669862 0 8847000 -0.0065669959 -0.0065669959 -1.9287191e-06 2.1499341e-06 -5.6274943e-06 -2.3085971e-06 -0.0065669959 0 8847100 -0.0065670055 -0.0065670055 -1.8852663e-06 2.115386e-06 -5.5292975e-06 -2.2418875e-06 -0.0065670055 0 8847200 -0.0065670148 -0.0065670148 -1.8434004e-06 2.080844e-06 -5.4327204e-06 -2.1783248e-06 -0.0065670148 0 8847300 -0.0065670238 -0.0065670238 -1.8030511e-06 2.0468171e-06 -5.3382414e-06 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-6.8127063e-07 -0.0065674591 0 8856400 -0.0065674621 -0.0065674621 -5.6072065e-07 5.4922291e-07 -1.55401e-06 -6.7737485e-07 -0.0065674621 0 8856500 -0.0065674651 -0.0065674651 -5.5646895e-07 5.4318238e-07 -1.5390603e-06 -6.7352889e-07 -0.0065674651 0 8856600 -0.0065674681 -0.0065674681 -5.5228206e-07 5.3725063e-07 -1.5243655e-06 -6.6973133e-07 -0.0065674681 0 8856700 -0.006567471 -0.006567471 -5.4815846e-07 5.3142537e-07 -1.5099199e-06 -6.6598079e-07 -0.006567471 0 8856750 -0.0065674725 -0.0065674725 -5.4611993e-07 5.2855196e-07 -1.502789e-06 -6.6412274e-07 -0.0065674725 0 Loop time of 44.113 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656696586733 -0.00656747246696 -0.00656747249621 Force two-norm initial, final = 3.10964e-05 5.40834e-06 Force max component initial, final = 2.8808e-05 1.17043e-06 Final line search alpha, max atom move = 1 1.17043e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.617 | 39.617 | 39.617 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2526 | 1.2526 | 1.2526 | 0.0 | 2.84 Output | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.05 Modify | 0.010789 | 0.010789 | 0.010789 | 0.0 | 0.02 Other | | 3.209 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8856750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8856750 -0.0065689663 -0.0065689663 -0.0020456635 -0.0023733784 0.0025261371 -0.006289749 -0.0065689663 0 8856800 -0.0065689715 -0.0065689715 -2.5450639e-06 -7.8935843e-05 0.00016599998 -9.4699326e-05 -0.0065689715 0 8856900 -0.0065689772 -0.0065689772 -1.0870489e-06 9.319416e-07 -2.8643639e-06 -1.3287244e-06 -0.0065689772 0 8857000 -0.0065689828 -0.0065689828 -1.0674679e-06 1.2273607e-06 -3.162955e-06 -1.2668095e-06 -0.0065689828 0 8857100 -0.0065689883 -0.0065689883 -1.0483082e-06 1.2069137e-06 -3.1099035e-06 -1.2419348e-06 -0.0065689883 0 8857200 -0.0065689936 -0.0065689936 -1.0298028e-06 1.1859536e-06 -3.0571776e-06 -1.2181845e-06 -0.0065689936 0 8857300 -0.0065689989 -0.0065689989 -1.0119237e-06 1.1653906e-06 -3.0056555e-06 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-5.7579486e-07 -0.0065692998 0 8866400 -0.0065693022 -0.0065693022 -4.0944885e-07 3.2314834e-07 -9.7827717e-07 -5.7321771e-07 -0.0065693022 0 8866500 -0.0065693045 -0.0065693045 -4.0698366e-07 3.1990492e-07 -9.7019333e-07 -5.7066258e-07 -0.0065693045 0 8866600 -0.0065693069 -0.0065693069 -4.0455013e-07 3.167195e-07 -9.6224091e-07 -5.6812898e-07 -0.0065693069 0 8866700 -0.0065693092 -0.0065693092 -4.0214759e-07 3.1359082e-07 -9.544171e-07 -5.6561649e-07 -0.0065693092 0 8866750 -0.0065693104 -0.0065693104 -4.0095774e-07 3.1204736e-07 -9.5055256e-07 -5.6436802e-07 -0.0065693104 0 Loop time of 44.0675 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656896634368 -0.00656931038736 -0.00656931041066 Force two-norm initial, final = 2.04268e-05 4.82708e-06 Force max component initial, final = 1.66027e-05 9.69254e-07 Final line search alpha, max atom move = 1 9.69254e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.46 | 39.46 | 39.46 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0781 | 1.0781 | 1.0781 | 0.0 | 2.45 Output | 0.023808 | 0.023808 | 0.023808 | 0.0 | 0.05 Modify | 0.092523 | 0.092523 | 0.092523 | 0.0 | 0.21 Other | | 3.413 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8866750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866750 -0.006569578 -0.006569578 -0.00040793525 -0.0033484249 0.0032314777 -0.0011068585 -0.006569578 0 8866800 -0.0065695807 -0.0065695807 -6.6301406e-07 -0.00016550392 0.00017732248 -1.3807598e-05 -0.0065695807 0 8866900 -0.0065695832 -0.0065695832 -4.6191979e-07 -2.9122161e-07 -5.2469192e-07 -5.6984584e-07 -0.0065695832 0 8867000 -0.0065695858 -0.0065695858 -4.584179e-07 1.7848867e-07 -9.8334466e-07 -5.7039772e-07 -0.0065695858 0 8867100 -0.0065695883 -0.0065695883 -4.5462983e-07 1.7666878e-07 -9.7279825e-07 -5.6776002e-07 -0.0065695883 0 8867200 -0.0065695908 -0.0065695908 -4.5091775e-07 1.7361119e-07 -9.6122114e-07 -5.651433e-07 -0.0065695908 0 8867300 -0.0065695933 -0.0065695933 -4.4728015e-07 1.7061914e-07 -9.4988673e-07 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-4.0275399e-07 -0.0065697727 0 8876400 -0.0065697743 -0.0065697743 -2.6945412e-07 5.3557278e-08 -4.6054687e-07 -4.0137277e-07 -0.0065697743 0 8876500 -0.006569776 -0.006569776 -2.6833728e-07 5.3101645e-08 -4.5811553e-07 -3.9999796e-07 -0.006569776 0 8876600 -0.0065697776 -0.0065697776 -2.6722974e-07 5.2653654e-08 -4.5571337e-07 -3.9862952e-07 -0.0065697776 0 8876700 -0.0065697792 -0.0065697792 -2.6613139e-07 5.2213137e-08 -4.5333986e-07 -3.9726744e-07 -0.0065697792 0 8876750 -0.00656978 -0.00656978 -2.6558561e-07 5.1995633e-08 -4.5216368e-07 -3.9658878e-07 -0.00656978 0 Loop time of 44.1741 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656957802896 -0.00656977998362 -0.00656977999972 Force two-norm initial, final = 1.36044e-05 4.01265e-06 Force max component initial, final = 8.83716e-06 7.77849e-07 Final line search alpha, max atom move = 1 7.77849e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2373 | 1.2373 | 1.2373 | 0.0 | 2.80 Output | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.05 Modify | 0.047607 | 0.047607 | 0.047607 | 0.0 | 0.11 Other | | 3.097 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8876750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876750 -0.0065686297 -0.0065686297 0.0015086965 -0.0038130699 0.0039261446 0.0044130149 -0.0065686297 0 8876800 -0.0065686332 -0.0065686332 1.1285511e-06 -0.00023598929 0.00017300423 6.6370717e-05 -0.0065686332 0 8876900 -0.0065686349 -0.0065686349 -1.2241439e-07 -5.8067006e-07 8.6634628e-07 -6.5291939e-07 -0.0065686349 0 8877000 -0.0065686365 -0.0065686365 -1.2309722e-07 2.039025e-09 3.0469979e-07 -6.7603046e-07 -0.0065686365 0 8877100 -0.0065686382 -0.0065686382 -1.2342567e-07 1.701283e-09 2.8989272e-07 -6.61871e-07 -0.0065686382 0 8877200 -0.0065686398 -0.0065686398 -1.2380385e-07 -1.7796207e-10 2.7702058e-07 -6.4825418e-07 -0.0065686398 0 8877300 -0.0065686414 -0.0065686414 -1.2422695e-07 -2.0207994e-09 2.6452532e-07 -6.3518538e-07 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-2.7499853e-07 -0.0065687382 0 8885500 -0.0065687392 -0.0065687392 -1.4828777e-07 -5.9583537e-08 -1.1170295e-07 -2.7357682e-07 -0.0065687392 0 8885600 -0.0065687402 -0.0065687402 -1.4817449e-07 -5.9675671e-08 -1.1267008e-07 -2.7217772e-07 -0.0065687402 0 8885700 -0.0065687412 -0.0065687412 -1.4805558e-07 -5.9761819e-08 -1.1360434e-07 -2.7080059e-07 -0.0065687412 0 8885800 -0.0065687422 -0.0065687422 -1.4793122e-07 -5.9842129e-08 -1.1450665e-07 -2.6944488e-07 -0.0065687422 0 8885900 -0.0065687432 -0.0065687432 -1.4780154e-07 -5.9916777e-08 -1.1537792e-07 -2.6810993e-07 -0.0065687432 0 8886000 -0.0065687442 -0.0065687442 -1.4766672e-07 -5.9985928e-08 -1.1621898e-07 -2.6679524e-07 -0.0065687442 0 8886100 -0.0065687451 -0.0065687451 -1.475269e-07 -6.0049744e-08 -1.1703071e-07 -2.6550025e-07 -0.0065687451 0 8886200 -0.0065687461 -0.0065687461 -1.4738223e-07 -6.0108364e-08 -1.1781391e-07 -2.6422441e-07 -0.0065687461 0 8886300 -0.0065687471 -0.0065687471 -1.4723285e-07 -6.0161939e-08 -1.1856937e-07 -2.6296723e-07 -0.0065687471 0 8886400 -0.0065687481 -0.0065687481 -1.4707891e-07 -6.0210616e-08 -1.1929789e-07 -2.6172823e-07 -0.0065687481 0 8886500 -0.0065687491 -0.0065687491 -1.4692056e-07 -6.0254543e-08 -1.200002e-07 -2.6050693e-07 -0.0065687491 0 8886600 -0.00656875 -0.00656875 -1.4675791e-07 -6.0293843e-08 -1.2067702e-07 -2.5930286e-07 -0.00656875 0 8886700 -0.006568751 -0.006568751 -1.4659111e-07 -6.0328661e-08 -1.2132907e-07 -2.581156e-07 -0.006568751 0 8886750 -0.0065687515 -0.0065687515 -1.465062e-07 -6.0344435e-08 -1.2164604e-07 -2.5752812e-07 -0.0065687515 0 Loop time of 43.941 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656862970622 -0.00656875147846 -0.00656875148812 Force two-norm initial, final = 1.90122e-05 3.1083e-06 Force max component initial, final = 1.16462e-05 5.8248e-07 Final line search alpha, max atom move = 1 5.8248e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87729 | 0.87729 | 0.87729 | 0.0 | 2.00 Output | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.05 Modify | 0.04352 | 0.04352 | 0.04352 | 0.0 | 0.10 Other | | 3.707 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8886750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8886750 -0.0065668836 -0.0065668836 0.0024326531 -0.0044679505 0.004025028 0.0077408816 -0.0065668836 0 8886800 -0.0065668896 -0.0065668896 2.0054463e-06 -0.00027906624 0.0001682022 0.00011688038 -0.0065668896 0 8886900 -0.0065668924 -0.0065668924 3.4018637e-08 5.0222085e-07 1.1025831e-06 -1.502748e-06 -0.0065668924 0 8887000 -0.006566895 -0.006566895 3.6485542e-08 1.1193437e-06 4.9239303e-07 -1.5022801e-06 -0.006566895 0 8887100 -0.0065668975 -0.0065668975 3.8888611e-08 1.0888871e-06 4.7715729e-07 -1.4493786e-06 -0.0065668975 0 8887200 -0.0065668999 -0.0065668999 4.0875163e-08 1.0575968e-06 4.6396513e-07 -1.3989365e-06 -0.0065668999 0 8887300 -0.0065669022 -0.0065669022 4.2478787e-08 1.0271886e-06 4.5109073e-07 -1.350843e-06 -0.0065669022 0 8887400 -0.0065669044 -0.0065669044 4.3731509e-08 9.9764241e-07 4.3852438e-07 -1.3049723e-06 -0.0065669044 0 8887500 -0.0065669065 -0.0065669065 4.4663045e-08 9.6893404e-07 4.2626104e-07 -1.2612059e-06 -0.0065669065 0 8887600 -0.0065669086 -0.0065669086 4.5300983e-08 9.4103981e-07 4.1429557e-07 -1.2194324e-06 -0.0065669086 0 8887700 -0.0065669106 -0.0065669106 4.5670904e-08 9.1393665e-07 4.026227e-07 -1.1795466e-06 -0.0065669106 0 8887800 -0.0065669125 -0.0065669125 4.5796522e-08 8.8760208e-07 3.9123709e-07 -1.1414496e-06 -0.0065669125 0 8887900 -0.0065669143 -0.0065669143 4.5699835e-08 8.6201423e-07 3.8013332e-07 -1.105048e-06 -0.0065669143 0 8888000 -0.0065669161 -0.0065669161 4.5401216e-08 8.3715176e-07 3.6930595e-07 -1.0702541e-06 -0.0065669161 0 8888100 -0.0065669178 -0.0065669178 4.4919545e-08 8.1299391e-07 3.5874946e-07 -1.0369847e-06 -0.0065669178 0 8888200 -0.0065669195 -0.0065669195 4.4272301e-08 7.8952049e-07 3.4845836e-07 -1.0051619e-06 -0.0065669195 0 8888300 -0.0065669211 -0.0065669211 4.3475664e-08 7.6671183e-07 3.3842711e-07 -9.7471195e-07 -0.0065669211 0 8888400 -0.0065669227 -0.0065669227 4.2544608e-08 7.445488e-07 3.2865021e-07 -9.4556518e-07 -0.0065669227 0 8888500 -0.0065669242 -0.0065669242 4.149297e-08 7.2301278e-07 3.1912216e-07 -9.1765603e-07 -0.0065669242 0 8888600 -0.0065669257 -0.0065669257 4.0333547e-08 7.0208565e-07 3.098375e-07 -8.9092251e-07 -0.0065669257 0 8888700 -0.0065669272 -0.0065669272 3.9078167e-08 6.8174984e-07 3.007908e-07 -8.6530613e-07 -0.0065669272 0 8888800 -0.0065669286 -0.0065669286 3.7737744e-08 6.619882e-07 2.9197667e-07 -8.4075163e-07 -0.0065669286 0 8888900 -0.0065669299 -0.0065669299 3.6322349e-08 6.427841e-07 2.8338977e-07 -8.1720683e-07 -0.0065669299 0 8889000 -0.0065669313 -0.0065669313 3.484127e-08 6.2412136e-07 2.7502483e-07 -7.9462238e-07 -0.0065669313 0 8889100 -0.0065669325 -0.0065669325 3.3303081e-08 6.0598428e-07 2.6687665e-07 -7.7295168e-07 -0.0065669325 0 8889200 -0.0065669338 -0.0065669338 3.1715646e-08 5.8835754e-07 2.5894005e-07 -7.5215065e-07 -0.0065669338 0 8889300 -0.006566935 -0.006566935 3.0086228e-08 5.7122634e-07 2.5120997e-07 -7.3217763e-07 -0.006566935 0 8889400 -0.0065669362 -0.0065669362 2.8421495e-08 5.5457622e-07 2.4368142e-07 -7.1299316e-07 -0.0065669362 0 8889500 -0.0065669374 -0.0065669374 2.6727576e-08 5.3839321e-07 2.3634946e-07 -6.9455994e-07 -0.0065669374 0 8889600 -0.0065669386 -0.0065669386 2.5010086e-08 5.2266368e-07 2.2920925e-07 -6.7684267e-07 -0.0065669386 0 8889700 -0.0065669397 -0.0065669397 2.3274194e-08 5.0737443e-07 2.2225605e-07 -6.598079e-07 -0.0065669397 0 8889800 -0.0065669408 -0.0065669408 2.1524591e-08 4.9251259e-07 2.1548516e-07 -6.4342398e-07 -0.0065669408 0 8889900 -0.0065669419 -0.0065669419 1.9765612e-08 4.7806574e-07 2.0889202e-07 -6.2766092e-07 -0.0065669419 0 8890000 -0.0065669429 -0.0065669429 1.8001188e-08 4.6402177e-07 2.024721e-07 -6.124903e-07 -0.0065669429 0 8890100 -0.006566944 -0.006566944 1.6234906e-08 4.5036891e-07 1.9622101e-07 -5.978852e-07 -0.006566944 0 8890200 -0.006566945 -0.006566945 1.447005e-08 4.3709577e-07 1.9013442e-07 -5.8382004e-07 -0.006566945 0 8890300 -0.006566946 -0.006566946 1.2709583e-08 4.2419129e-07 1.842081e-07 -5.7027063e-07 -0.006566946 0 8890400 -0.0065669469 -0.0065669469 1.0956209e-08 4.1164472e-07 1.784379e-07 -5.57214e-07 -0.0065669469 0 8890500 -0.0065669479 -0.0065669479 9.2123497e-09 3.9944561e-07 1.7281977e-07 -5.4462833e-07 -0.0065669479 0 8890600 -0.0065669489 -0.0065669489 7.4802222e-09 3.8758385e-07 1.6734974e-07 -5.3249292e-07 -0.0065669489 0 8890700 -0.0065669498 -0.0065669498 5.7618006e-09 3.7604961e-07 1.6202393e-07 -5.2078814e-07 -0.0065669498 0 8890800 -0.0065669507 -0.0065669507 4.0588732e-09 3.6483336e-07 1.5683856e-07 -5.0949531e-07 -0.0065669507 0 8890900 -0.0065669516 -0.0065669516 2.3730213e-09 3.5392584e-07 1.5178992e-07 -4.985967e-07 -0.0065669516 0 8891000 -0.0065669525 -0.0065669525 7.0567851e-10 3.4331809e-07 1.468744e-07 -4.8807546e-07 -0.0065669525 0 8891100 -0.0065669534 -0.0065669534 -9.4191214e-10 3.3300137e-07 1.4208846e-07 -4.7791557e-07 -0.0065669534 0 8891200 -0.0065669542 -0.0065669542 -2.5686401e-09 3.2296722e-07 1.3742866e-07 -4.6810181e-07 -0.0065669542 0 8891300 -0.0065669551 -0.0065669551 -4.1735178e-09 3.1320747e-07 1.3289164e-07 -4.5861966e-07 -0.0065669551 0 8891400 -0.0065669559 -0.0065669559 -5.7557139e-09 3.0371413e-07 1.2847411e-07 -4.4945538e-07 -0.0065669559 0 8891500 -0.0065669568 -0.0065669568 -7.314466e-09 2.9447949e-07 1.2417288e-07 -4.4059577e-07 -0.0065669568 0 8891600 -0.0065669576 -0.0065669576 -8.8491859e-09 2.8549604e-07 1.1998481e-07 -4.3202841e-07 -0.0065669576 0 8891700 -0.0065669584 -0.0065669584 -1.0359313e-08 2.7675655e-07 1.1590689e-07 -4.2374138e-07 -0.0065669584 0 8891800 -0.0065669592 -0.0065669592 -1.1844429e-08 2.6825391e-07 1.1193613e-07 -4.1572333e-07 -0.0065669592 0 8891900 -0.00656696 -0.00656696 -1.330416e-08 2.5998132e-07 1.0806966e-07 -4.0796346e-07 -0.00656696 0 8892000 -0.0065669608 -0.0065669608 -1.4738253e-08 2.5193211e-07 1.0430463e-07 -4.0045151e-07 -0.0065669608 0 8892100 -0.0065669616 -0.0065669616 -1.6146466e-08 2.4409988e-07 1.0063833e-07 -3.9317762e-07 -0.0065669616 0 8892200 -0.0065669623 -0.0065669623 -1.7528668e-08 2.3647835e-07 9.7068087e-08 -3.8613244e-07 -0.0065669623 0 8892300 -0.0065669631 -0.0065669631 -1.8884763e-08 2.2906146e-07 9.3591294e-08 -3.7930704e-07 -0.0065669631 0 8892400 -0.0065669638 -0.0065669638 -2.0214713e-08 2.2184334e-07 9.0205413e-08 -3.726929e-07 -0.0065669638 0 8892500 -0.0065669646 -0.0065669646 -2.1518548e-08 2.1481826e-07 8.6907975e-08 -3.6628188e-07 -0.0065669646 0 8892600 -0.0065669653 -0.0065669653 -2.2796291e-08 2.0798071e-07 8.3696594e-08 -3.6006618e-07 -0.0065669653 0 8892700 -0.0065669661 -0.0065669661 -2.4048049e-08 2.0132534e-07 8.0568928e-08 -3.5403841e-07 -0.0065669661 0 8892800 -0.0065669668 -0.0065669668 -2.527396e-08 1.9484688e-07 7.7522691e-08 -3.4819146e-07 -0.0065669668 0 8892900 -0.0065669675 -0.0065669675 -2.6474184e-08 1.8854033e-07 7.455569e-08 -3.4251857e-07 -0.0065669675 0 8893000 -0.0065669682 -0.0065669682 -2.7648906e-08 1.8240076e-07 7.1665762e-08 -3.3701324e-07 -0.0065669682 0 8893100 -0.0065669689 -0.0065669689 -2.8798344e-08 1.7642342e-07 6.885081e-08 -3.3166927e-07 -0.0065669689 0 8893200 -0.0065669696 -0.0065669696 -2.9922739e-08 1.706037e-07 6.6108803e-08 -3.2648072e-07 -0.0065669696 0 8893300 -0.0065669703 -0.0065669703 -3.1022357e-08 1.6493713e-07 6.343775e-08 -3.2144195e-07 -0.0065669703 0 8893400 -0.006566971 -0.006566971 -3.2097483e-08 1.5941933e-07 6.0835725e-08 -3.1654751e-07 -0.006566971 0 8893500 -0.0065669717 -0.0065669717 -3.3148402e-08 1.5404612e-07 5.8300868e-08 -3.117922e-07 -0.0065669717 0 8893600 -0.0065669724 -0.0065669724 -3.4175433e-08 1.4881341e-07 5.5831327e-08 -3.0717103e-07 -0.0065669724 0 8893700 -0.0065669731 -0.0065669731 -3.5178892e-08 1.4371722e-07 5.3425357e-08 -3.0267926e-07 -0.0065669731 0 8893800 -0.0065669737 -0.0065669737 -3.6159125e-08 1.387537e-07 5.1081213e-08 -2.9831229e-07 -0.0065669737 0 8893900 -0.0065669744 -0.0065669744 -3.7116459e-08 1.3391915e-07 4.8797233e-08 -2.9406576e-07 -0.0065669744 0 8894000 -0.0065669751 -0.0065669751 -3.8051265e-08 1.2920989e-07 4.6571771e-08 -2.8993546e-07 -0.0065669751 0 8894100 -0.0065669757 -0.0065669757 -3.8963878e-08 1.2462244e-07 4.4403262e-08 -2.8591733e-07 -0.0065669757 0 8894200 -0.0065669764 -0.0065669764 -3.9854687e-08 1.2015338e-07 4.2290141e-08 -2.8200758e-07 -0.0065669764 0 8894300 -0.006566977 -0.006566977 -4.0724042e-08 1.157994e-07 4.0230924e-08 -2.7820245e-07 -0.006566977 0 8894400 -0.0065669777 -0.0065669777 -4.1572314e-08 1.1155729e-07 3.8224158e-08 -2.7449839e-07 -0.0065669777 0 8894500 -0.0065669783 -0.0065669783 -4.2399887e-08 1.0742392e-07 3.6268408e-08 -2.7089199e-07 -0.0065669783 0 8894600 -0.006566979 -0.006566979 -4.3207117e-08 1.0339629e-07 3.4362327e-08 -2.6737997e-07 -0.006566979 0 8894700 -0.0065669796 -0.0065669796 -4.3994397e-08 9.9471444e-08 3.250455e-08 -2.6395919e-07 -0.0065669796 0 8894800 -0.0065669802 -0.0065669802 -4.4762085e-08 9.5646538e-08 3.069379e-08 -2.6062658e-07 -0.0065669802 0 8894900 -0.0065669809 -0.0065669809 -4.5510566e-08 9.1918813e-08 2.8928772e-08 -2.5737928e-07 -0.0065669809 0 8895000 -0.0065669815 -0.0065669815 -4.6240209e-08 8.828557e-08 2.720828e-08 -2.5421448e-07 -0.0065669815 0 8895100 -0.0065669821 -0.0065669821 -4.6951384e-08 8.4744216e-08 2.5531111e-08 -2.5112948e-07 -0.0065669821 0 8895200 -0.0065669827 -0.0065669827 -4.7644457e-08 8.1292231e-08 2.389611e-08 -2.4812171e-07 -0.0065669827 0 8895300 -0.0065669834 -0.0065669834 -4.8319802e-08 7.7927137e-08 2.2302138e-08 -2.4518868e-07 -0.0065669834 0 8895400 -0.006566984 -0.006566984 -4.8977768e-08 7.4646582e-08 2.0748111e-08 -2.42328e-07 -0.006566984 0 8895500 -0.0065669846 -0.0065669846 -4.9618717e-08 7.1448227e-08 1.9232955e-08 -2.3953733e-07 -0.0065669846 0 8895600 -0.0065669852 -0.0065669852 -5.0243007e-08 6.8329847e-08 1.7755646e-08 -2.3681451e-07 -0.0065669852 0 8895700 -0.0065669858 -0.0065669858 -5.0850993e-08 6.5289252e-08 1.6315155e-08 -2.3415739e-07 -0.0065669858 0 8895800 -0.0065669864 -0.0065669864 -5.1443012e-08 6.2324339e-08 1.4910521e-08 -2.315639e-07 -0.0065669864 0 8895900 -0.006566987 -0.006566987 -5.2019414e-08 5.9433035e-08 1.3540779e-08 -2.2903206e-07 -0.006566987 0 8896000 -0.0065669876 -0.0065669876 -5.2580532e-08 5.6613369e-08 1.2205013e-08 -2.2655998e-07 -0.0065669876 0 8896100 -0.0065669882 -0.0065669882 -5.3126693e-08 5.3863392e-08 1.0902334e-08 -2.241458e-07 -0.0065669882 0 8896200 -0.0065669888 -0.0065669888 -5.3658233e-08 5.1181226e-08 9.6318544e-09 -2.2178778e-07 -0.0065669888 0 8896300 -0.0065669894 -0.0065669894 -5.4175468e-08 4.8565057e-08 8.3927233e-09 -2.1948418e-07 -0.0065669894 0 8896400 -0.00656699 -0.00656699 -5.4678724e-08 4.6013093e-08 7.1841188e-09 -2.1723338e-07 -0.00656699 0 8896500 -0.0065669905 -0.0065669905 -5.5168299e-08 4.3523635e-08 6.0052482e-09 -2.1503378e-07 -0.0065669905 0 8896600 -0.0065669911 -0.0065669911 -5.5644505e-08 4.1094997e-08 4.8553258e-09 -2.1288384e-07 -0.0065669911 0 8896700 -0.0065669917 -0.0065669917 -5.6107646e-08 3.8725571e-08 3.7335862e-09 -2.1078209e-07 -0.0065669917 0 8896750 -0.006566992 -0.006566992 -5.6334411e-08 3.7562556e-08 3.1830533e-09 -2.0974884e-07 -0.006566992 0 Loop time of 43.9586 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656688358449 -0.00656699198692 -0.0065669919927 Force two-norm initial, final = 2.64164e-05 2.40465e-06 Force max component initial, final = 2.04303e-05 4.64211e-07 Final line search alpha, max atom move = 1 4.64211e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.66 | 39.66 | 39.66 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90935 | 0.90935 | 0.90935 | 0.0 | 2.07 Output | 0.0033731 | 0.0033731 | 0.0033731 | 0.0 | 0.01 Modify | 0.067968 | 0.067968 | 0.067968 | 0.0 | 0.15 Other | | 3.318 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8896750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8896750 -0.0065645461 -0.0065645461 0.0032276814 -0.0047247421 0.004172093 0.010235693 -0.0065645461 0 8896800 -0.006564555 -0.006564555 2.7633912e-06 -0.00030272315 0.00016053767 0.00015047566 -0.006564555 0 8896900 -0.0065645592 -0.0065645592 1.6659899e-07 2.5011463e-06 6.1832356e-07 -2.6196728e-06 -0.0065645592 0 8897000 -0.0065645633 -0.0065645633 1.7210014e-07 3.0934051e-06 2.0799409e-09 -2.5791847e-06 -0.0065645633 0 8897100 -0.0065645671 -0.0065645671 1.7704827e-07 3.0087046e-06 3.4616296e-09 -2.4810214e-06 -0.0065645671 0 8897200 -0.0065645707 -0.0065645707 1.8119944e-07 2.9248336e-06 6.3569274e-09 -2.3875922e-06 -0.0065645707 0 8897300 -0.0065645742 -0.0065645742 1.8461976e-07 2.8435274e-06 8.9705968e-09 -2.2986387e-06 -0.0065645742 0 8897400 -0.0065645776 -0.0065645776 1.8737099e-07 2.7647073e-06 1.1319243e-08 -2.2139136e-06 -0.0065645776 0 8897500 -0.0065645807 -0.0065645807 1.8951035e-07 2.6882926e-06 1.3423095e-08 -2.1331847e-06 -0.0065645807 0 8897600 -0.0065645838 -0.0065645838 1.910908e-07 2.6142052e-06 1.5300907e-08 -2.0562337e-06 -0.0065645838 0 8897700 -0.0065645867 -0.0065645867 1.9216134e-07 2.5423694e-06 1.6970126e-08 -1.9828555e-06 -0.0065645867 0 8897800 -0.0065645894 -0.0065645894 1.9276732e-07 2.4727124e-06 1.8446931e-08 -1.9128574e-06 -0.0065645894 0 8897900 -0.0065645921 -0.0065645921 1.9295071e-07 2.4051636e-06 1.9746359e-08 -1.8460578e-06 -0.0065645921 0 8898000 -0.0065645946 -0.0065645946 1.927503e-07 2.3396549e-06 2.088234e-08 -1.7822863e-06 -0.0065645946 0 8898100 -0.006564597 -0.006564597 1.9220195e-07 2.2761203e-06 2.1867839e-08 -1.7213823e-06 -0.006564597 0 8898200 -0.0065645994 -0.0065645994 1.913388e-07 2.2144962e-06 2.2714855e-08 -1.6631947e-06 -0.0065645994 0 8898300 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2.3462765e-08 -9.2523203e-07 -0.0065646303 0 8900200 -0.0065646314 -0.0065646314 1.4163164e-07 1.3018214e-06 2.3080186e-08 -9.0000667e-07 -0.0065646314 0 8900300 -0.0065646325 -0.0065646325 1.3859025e-07 1.2688164e-06 2.2680294e-08 -8.7572594e-07 -0.0065646325 0 8900400 -0.0065646336 -0.0065646336 1.3555647e-07 1.2367511e-06 2.2265257e-08 -8.5234693e-07 -0.0065646336 0 8900500 -0.0065646346 -0.0065646346 1.3253478e-07 1.2055963e-06 2.1837068e-08 -8.2982899e-07 -0.0065646346 0 8900600 -0.0065646357 -0.0065646357 1.2952918e-07 1.1753236e-06 2.139758e-08 -8.081336e-07 -0.0065646357 0 8900700 -0.0065646367 -0.0065646367 1.265433e-07 1.1459056e-06 2.0948478e-08 -7.872242e-07 -0.0065646367 0 8900800 -0.0065646376 -0.0065646376 1.2358038e-07 1.1173159e-06 2.0491324e-08 -7.6706611e-07 -0.0065646376 0 8900900 -0.0065646386 -0.0065646386 1.2064331e-07 1.0895289e-06 2.0027544e-08 -7.4762645e-07 -0.0065646386 0 8901000 -0.0065646395 -0.0065646395 1.177347e-07 1.0625196e-06 1.9558448e-08 -7.2887398e-07 -0.0065646395 0 8901100 -0.0065646404 -0.0065646404 1.1485683e-07 1.0362643e-06 1.9085246e-08 -7.1077904e-07 -0.0065646404 0 8901200 -0.0065646413 -0.0065646413 1.1201171e-07 1.0107396e-06 1.8609011e-08 -6.9331347e-07 -0.0065646413 0 8901300 -0.0065646421 -0.0065646421 1.0920115e-07 9.8592317e-07 1.8130771e-08 -6.7645048e-07 -0.0065646421 0 8901400 -0.0065646429 -0.0065646429 1.0642668e-07 9.6179326e-07 1.7651432e-08 -6.6016466e-07 -0.0065646429 0 8901500 -0.0065646438 -0.0065646438 1.0368964e-07 9.3832889e-07 1.7171822e-08 -6.4443179e-07 -0.0065646438 0 8901600 -0.0065646446 -0.0065646446 1.0099119e-07 9.1550972e-07 1.6692713e-08 -6.2922888e-07 -0.0065646446 0 8901700 -0.0065646453 -0.0065646453 9.8332285e-08 8.933161e-07 1.6214784e-08 -6.1453403e-07 -0.0065646453 0 8901800 -0.0065646461 -0.0065646461 9.5713761e-08 8.7172902e-07 1.5738671e-08 -6.0032641e-07 -0.0065646461 0 8901900 -0.0065646469 -0.0065646469 9.3136269e-08 8.5073006e-07 1.5264935e-08 -5.8658619e-07 -0.0065646469 0 8902000 -0.0065646476 -0.0065646476 9.0600342e-08 8.3030141e-07 1.4794077e-08 -5.7329446e-07 -0.0065646476 0 8902100 -0.0065646483 -0.0065646483 8.810638e-08 8.1042583e-07 1.4326566e-08 -5.6043326e-07 -0.0065646483 0 8902200 -0.006564649 -0.006564649 8.5654688e-08 7.9108666e-07 1.3862817e-08 -5.4798541e-07 -0.006564649 0 8902300 -0.0065646497 -0.0065646497 8.3245445e-08 7.7226772e-07 1.3403189e-08 -5.3593458e-07 -0.0065646497 0 8902400 -0.0065646504 -0.0065646504 8.087876e-08 7.5395341e-07 1.2948029e-08 -5.2426516e-07 -0.0065646504 0 8902500 -0.0065646511 -0.0065646511 7.8554633e-08 7.3612861e-07 1.2497605e-08 -5.1296231e-07 -0.0065646511 0 8902600 -0.0065646517 -0.0065646517 7.6273012e-08 7.1877865e-07 1.2052194e-08 -5.0201181e-07 -0.0065646517 0 8902700 -0.0065646524 -0.0065646524 7.4033746e-08 7.0188939e-07 1.161201e-08 -4.9140016e-07 -0.0065646524 0 8902800 -0.006564653 -0.006564653 7.1836656e-08 6.854471e-07 1.1177256e-08 -4.8111439e-07 -0.006564653 0 8902900 -0.0065646536 -0.0065646536 6.9681486e-08 6.6943851e-07 1.0748115e-08 -4.7114216e-07 -0.0065646536 0 8903000 -0.0065646542 -0.0065646542 6.7567922e-08 6.5385073e-07 1.0324711e-08 -4.6147168e-07 -0.0065646542 0 8903100 -0.0065646549 -0.0065646549 6.5495621e-08 6.3867136e-07 9.9071773e-09 -4.5209167e-07 -0.0065646549 0 8903200 -0.0065646555 -0.0065646555 6.3464183e-08 6.2388831e-07 9.4956122e-09 -4.4299137e-07 -0.0065646555 0 8903300 -0.006564656 -0.006564656 6.1473198e-08 6.0948992e-07 9.0901114e-09 -4.3416044e-07 -0.006564656 0 8903400 -0.0065646566 -0.0065646566 5.9522197e-08 5.9546489e-07 8.6907389e-09 -4.2558904e-07 -0.0065646566 0 8903500 -0.0065646572 -0.0065646572 5.7610698e-08 5.8180229e-07 8.2975348e-09 -4.1726773e-07 -0.0065646572 0 8903600 -0.0065646577 -0.0065646577 5.5738183e-08 5.684915e-07 7.9105442e-09 -4.091875e-07 -0.0065646577 0 8903700 -0.0065646583 -0.0065646583 5.3904127e-08 5.5552228e-07 7.5297832e-09 -4.0133968e-07 -0.0065646583 0 8903800 -0.0065646588 -0.0065646588 5.2107979e-08 5.4288467e-07 7.1552736e-09 -3.93716e-07 -0.0065646588 0 8903900 -0.0065646594 -0.0065646594 5.0349169e-08 5.3056905e-07 6.7870074e-09 -3.8630855e-07 -0.0065646594 0 8904000 -0.0065646599 -0.0065646599 4.8627118e-08 5.1856609e-07 6.4249703e-09 -3.791097e-07 -0.0065646599 0 8904100 -0.0065646604 -0.0065646604 4.6941244e-08 5.0686675e-07 6.0691558e-09 -3.7211218e-07 -0.0065646604 0 8904200 -0.006564661 -0.006564661 4.529093e-08 4.9546229e-07 5.7195218e-09 -3.6530902e-07 -0.006564661 0 8904300 -0.0065646615 -0.0065646615 4.3675585e-08 4.8434423e-07 5.3760427e-09 -3.5869351e-07 -0.0065646615 0 8904400 -0.006564662 -0.006564662 4.2094596e-08 4.7350435e-07 5.0386746e-09 -3.5225923e-07 -0.006564662 0 8904500 -0.0065646625 -0.0065646625 4.054735e-08 4.6293469e-07 4.7073669e-09 -3.46e-07 -0.0065646625 0 8904600 -0.006564663 -0.006564663 3.9033229e-08 4.5262755e-07 4.3820707e-09 -3.3990993e-07 -0.006564663 0 8904700 -0.0065646635 -0.0065646635 3.7551621e-08 4.4257544e-07 4.0627364e-09 -3.3398332e-07 -0.0065646635 0 8904800 -0.0065646639 -0.0065646639 3.61019e-08 4.3277113e-07 3.7492773e-09 -3.2821471e-07 -0.0065646639 0 8904900 -0.0065646644 -0.0065646644 3.4683443e-08 4.2320758e-07 3.441641e-09 -3.2259889e-07 -0.0065646644 0 8905000 -0.0065646649 -0.0065646649 3.3295672e-08 4.1387803e-07 3.1397726e-09 -3.1713079e-07 -0.0065646649 0 8905100 -0.0065646654 -0.0065646654 3.1937952e-08 4.0477587e-07 2.8435786e-09 -3.1180559e-07 -0.0065646654 0 8905200 -0.0065646658 -0.0065646658 3.0609683e-08 3.9589469e-07 2.5529965e-09 -3.0661864e-07 -0.0065646658 0 8905300 -0.0065646663 -0.0065646663 2.9310269e-08 3.8722832e-07 2.2679369e-09 -3.0156545e-07 -0.0065646663 0 8905400 -0.0065646667 -0.0065646667 2.8039115e-08 3.7877075e-07 1.988336e-09 -2.9664174e-07 -0.0065646667 0 8905500 -0.0065646672 -0.0065646672 2.6795639e-08 3.7051616e-07 1.7141064e-09 -2.9184335e-07 -0.0065646672 0 8905600 -0.0065646676 -0.0065646676 2.5579251e-08 3.6245891e-07 1.4451697e-09 -2.8716632e-07 -0.0065646676 0 8905700 -0.0065646681 -0.0065646681 2.4389381e-08 3.5459351e-07 1.1814383e-09 -2.8260681e-07 -0.0065646681 0 8905800 -0.0065646685 -0.0065646685 2.3225471e-08 3.4691468e-07 9.2283513e-10 -2.781611e-07 -0.0065646685 0 8905900 -0.0065646689 -0.0065646689 2.2086949e-08 3.3941725e-07 6.6926776e-10 -2.7382567e-07 -0.0065646689 0 8906000 -0.0065646694 -0.0065646694 2.0973285e-08 3.3209628e-07 4.2067213e-10 -2.6959709e-07 -0.0065646694 0 8906100 -0.0065646698 -0.0065646698 1.9883916e-08 3.2494687e-07 1.7693744e-10 -2.6547206e-07 -0.0065646698 0 8906200 -0.0065646702 -0.0065646702 1.8818318e-08 3.1796437e-07 -6.2007348e-11 -2.6144741e-07 -0.0065646702 0 8906300 -0.0065646706 -0.0065646706 1.7775975e-08 3.1114422e-07 -2.9623988e-10 -2.5752006e-07 -0.0065646706 0 8906400 -0.006564671 -0.006564671 1.6756354e-08 3.04482e-07 -5.2585673e-10 -2.5368708e-07 -0.006564671 0 8906500 -0.0065646715 -0.0065646715 1.5758962e-08 2.9797343e-07 -7.5093618e-10 -2.4994561e-07 -0.0065646715 0 8906600 -0.0065646719 -0.0065646719 1.4783303e-08 2.9161437e-07 -9.7155977e-10 -2.462929e-07 -0.0065646719 0 8906700 -0.0065646723 -0.0065646723 1.3828882e-08 2.8540077e-07 -1.1878115e-09 -2.4272631e-07 -0.0065646723 0 8906750 -0.0065646725 -0.0065646725 1.3359489e-08 2.823473e-07 -1.2943213e-09 -2.4097451e-07 -0.0065646725 0 Loop time of 43.8214 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656454608679 -0.00656467246684 -0.00656467247085 Force two-norm initial, final = 3.24351e-05 2.00262e-06 Force max component initial, final = 2.70186e-05 3.65371e-07 Final line search alpha, max atom move = 1 3.65371e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.613 | 39.613 | 39.613 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0276 | 1.0276 | 1.0276 | 0.0 | 2.35 Output | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.10 Modify | 0.03119 | 0.03119 | 0.03119 | 0.0 | 0.07 Other | | 3.105 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8906750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8906750 -0.0065620343 -0.0065620343 0.0035238564 -0.0046460942 0.0040557605 0.011161903 -0.0065620343 0 8906800 -0.0065620443 -0.0065620443 3.1584068e-06 -0.00029885964 0.00014785287 0.00016048199 -0.0065620443 0 8906900 -0.0065620494 -0.0065620494 3.2936087e-07 4.5330077e-06 -9.6089946e-08 -3.4488352e-06 -0.0065620494 0 8907000 -0.0065620543 -0.0065620543 3.3364011e-07 5.0487094e-06 -6.7356305e-07 -3.374226e-06 -0.0065620543 0 8907100 -0.0065620589 -0.0065620589 3.3711252e-07 4.9093697e-06 -6.5177352e-07 -3.2462586e-06 -0.0065620589 0 8907200 -0.0065620633 -0.0065620633 3.3968299e-07 4.7727795e-06 -6.2924157e-07 -3.124489e-06 -0.0065620633 0 8907300 -0.0065620675 -0.0065620675 3.4143261e-07 4.6405514e-06 -6.0769835e-07 -3.0085552e-06 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1.4559382e-06 -1.661589e-07 -7.6858373e-07 -0.006562152 0 8912000 -0.0065621528 -0.0065621528 1.701451e-07 1.4238037e-06 -1.6240024e-07 -7.5096818e-07 -0.0065621528 0 8912100 -0.0065621536 -0.0065621536 1.6662506e-07 1.3925448e-06 -1.5875549e-07 -7.3391416e-07 -0.0065621536 0 8912200 -0.0065621543 -0.0065621543 1.6317148e-07 1.3621344e-06 -1.5522049e-07 -7.1739951e-07 -0.0065621543 0 8912300 -0.0065621551 -0.0065621551 1.5978402e-07 1.3325463e-06 -1.5179121e-07 -7.0140307e-07 -0.0065621551 0 8912400 -0.0065621558 -0.0065621558 1.5646225e-07 1.3037552e-06 -1.4846381e-07 -6.8590465e-07 -0.0065621558 0 8912500 -0.0065621565 -0.0065621565 1.5320562e-07 1.2757365e-06 -1.4523461e-07 -6.7088505e-07 -0.0065621565 0 8912600 -0.0065621572 -0.0065621572 1.5001354e-07 1.2484666e-06 -1.4210013e-07 -6.5632586e-07 -0.0065621572 0 8912700 -0.0065621579 -0.0065621579 1.4688535e-07 1.2219226e-06 -1.3905696e-07 -6.422096e-07 -0.0065621579 0 8912800 -0.0065621585 -0.0065621585 1.4382034e-07 1.1960824e-06 -1.3610189e-07 -6.2851948e-07 -0.0065621585 0 8912900 -0.0065621592 -0.0065621592 1.4081772e-07 1.1709245e-06 -1.3323181e-07 -6.1523953e-07 -0.0065621592 0 8913000 -0.0065621598 -0.0065621598 1.3787669e-07 1.1464283e-06 -1.3044375e-07 -6.0235446e-07 -0.0065621598 0 8913100 -0.0065621605 -0.0065621605 1.349964e-07 1.1225737e-06 -1.2773488e-07 -5.8984965e-07 -0.0065621605 0 8913200 -0.0065621611 -0.0065621611 1.3217596e-07 1.0993415e-06 -1.2510245e-07 -5.7771116e-07 -0.0065621611 0 8913300 -0.0065621617 -0.0065621617 1.2941447e-07 1.0767129e-06 -1.2254385e-07 -5.6592561e-07 -0.0065621617 0 8913400 -0.0065621623 -0.0065621623 1.2671097e-07 1.0546697e-06 -1.2005655e-07 -5.5448021e-07 -0.0065621623 0 8913500 -0.0065621628 -0.0065621628 1.2406453e-07 1.0331945e-06 -1.1763814e-07 -5.4336274e-07 -0.0065621628 0 8913600 -0.0065621634 -0.0065621634 1.2147417e-07 1.0122703e-06 -1.1528631e-07 -5.3256146e-07 -0.0065621634 0 8913700 -0.006562164 -0.006562164 1.1893891e-07 9.9188072e-07 -1.1299882e-07 -5.2206518e-07 -0.006562164 0 8913800 -0.0065621645 -0.0065621645 1.1645776e-07 9.7200993e-07 -1.1077351e-07 -5.1186314e-07 -0.0065621645 0 8913900 -0.0065621651 -0.0065621651 1.1402972e-07 9.5264255e-07 -1.0860835e-07 -5.0194504e-07 -0.0065621651 0 8914000 -0.0065621656 -0.0065621656 1.116538e-07 9.3376375e-07 -1.0650133e-07 -4.9230102e-07 -0.0065621656 0 8914100 -0.0065621661 -0.0065621661 1.0932898e-07 9.1535914e-07 -1.0445058e-07 -4.8292162e-07 -0.0065621661 0 8914200 -0.0065621666 -0.0065621666 1.0705427e-07 8.9741482e-07 -1.0245425e-07 -4.7379777e-07 -0.0065621666 0 8914300 -0.0065621671 -0.0065621671 1.0482867e-07 8.7991732e-07 -1.0051056e-07 -4.6492074e-07 -0.0065621671 0 8914400 -0.0065621676 -0.0065621676 1.026512e-07 8.6285363e-07 -9.8617846e-08 -4.5628219e-07 -0.0065621676 0 8914500 -0.0065621681 -0.0065621681 1.0052085e-07 8.4621111e-07 -9.677446e-08 -4.4787411e-07 -0.0065621681 0 8914600 -0.0065621686 -0.0065621686 9.8436642e-08 8.2997755e-07 -9.4978838e-08 -4.3968879e-07 -0.0065621686 0 8914700 -0.0065621691 -0.0065621691 9.6397623e-08 8.1414116e-07 -9.3229453e-08 -4.3171884e-07 -0.0065621691 0 8914800 -0.0065621695 -0.0065621695 9.4402805e-08 7.9869045e-07 -9.1524873e-08 -4.2395716e-07 -0.0065621695 0 8914900 -0.00656217 -0.00656217 9.2451255e-08 7.8361436e-07 -8.9863665e-08 -4.1639693e-07 -0.00656217 0 8915000 -0.0065621704 -0.0065621704 9.0542027e-08 7.6890216e-07 -8.8244497e-08 -4.0903158e-07 -0.0065621704 0 8915100 -0.0065621709 -0.0065621709 8.8674197e-08 7.5454345e-07 -8.6666057e-08 -4.018548e-07 -0.0065621709 0 8915200 -0.0065621713 -0.0065621713 8.6846831e-08 7.4052815e-07 -8.5127097e-08 -3.9486056e-07 -0.0065621713 0 8915300 -0.0065621718 -0.0065621718 8.5059054e-08 7.2684654e-07 -8.3626386e-08 -3.8804299e-07 -0.0065621718 0 8915400 -0.0065621722 -0.0065621722 8.3309954e-08 7.1348915e-07 -8.2162778e-08 -3.8139651e-07 -0.0065621722 0 8915500 -0.0065621726 -0.0065621726 8.1598674e-08 7.0044684e-07 -8.0735137e-08 -3.7491568e-07 -0.0065621726 0 8915600 -0.006562173 -0.006562173 7.9924346e-08 6.8771075e-07 -7.9342366e-08 -3.6859534e-07 -0.006562173 0 8915700 -0.0065621734 -0.0065621734 7.8286129e-08 6.7527229e-07 -7.7983429e-08 -3.6243047e-07 -0.0065621734 0 8915800 -0.0065621738 -0.0065621738 7.6683184e-08 6.6312313e-07 -7.6657317e-08 -3.5641626e-07 -0.0065621738 0 8915900 -0.0065621742 -0.0065621742 7.5114716e-08 6.5125524e-07 -7.5363033e-08 -3.5054805e-07 -0.0065621742 0 8916000 -0.0065621746 -0.0065621746 7.3579907e-08 6.3966077e-07 -7.4099648e-08 -3.4482141e-07 -0.0065621746 0 8916100 -0.006562175 -0.006562175 7.2077984e-08 6.2833218e-07 -7.2866247e-08 -3.3923198e-07 -0.006562175 0 8916200 -0.0065621754 -0.0065621754 7.0608175e-08 6.1726211e-07 -7.1661957e-08 -3.3377563e-07 -0.0065621754 0 8916300 -0.0065621758 -0.0065621758 6.9169732e-08 6.0644347e-07 -7.0485925e-08 -3.2844834e-07 -0.0065621758 0 8916400 -0.0065621762 -0.0065621762 6.7761903e-08 5.9586934e-07 -6.933733e-08 -3.232463e-07 -0.0065621762 0 8916500 -0.0065621765 -0.0065621765 6.6383989e-08 5.8553305e-07 -6.8215372e-08 -3.1816571e-07 -0.0065621765 0 8916600 -0.0065621769 -0.0065621769 6.5035265e-08 5.7542813e-07 -6.7119298e-08 -3.1320304e-07 -0.0065621769 0 8916700 -0.0065621773 -0.0065621773 6.3715053e-08 5.6554829e-07 -6.6048347e-08 -3.0835479e-07 -0.0065621773 0 8916750 -0.0065621774 -0.0065621774 6.3065424e-08 5.6069087e-07 -6.5522073e-08 -3.0597252e-07 -0.0065621774 0 Loop time of 43.933 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656203426755 -0.00656217744622 -0.0065621774498 Force two-norm initial, final = 3.44749e-05 1.89156e-06 Force max component initial, final = 2.94693e-05 3.03198e-07 Final line search alpha, max atom move = 1 3.03198e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97139 | 0.97139 | 0.97139 | 0.0 | 2.21 Output | 0.031972 | 0.031972 | 0.031972 | 0.0 | 0.07 Modify | 0.010885 | 0.010885 | 0.010885 | 0.0 | 0.02 Other | | 3.347 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8916750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8916750 -0.0065597791 -0.0065597791 0.0032270672 -0.0041740766 0.0031490284 0.01070625 -0.0065597791 0 8916800 -0.0065597881 -0.0065597881 3.0960018e-06 -0.00025756303 0.00011198736 0.00015486367 -0.0065597881 0 8916900 -0.006559793 -0.006559793 4.9451288e-07 5.8507708e-06 -6.8623616e-07 -3.680996e-06 -0.006559793 0 8917000 -0.0065597977 -0.0065597977 4.9365434e-07 6.2247537e-06 -1.1462731e-06 -3.5975176e-06 -0.0065597977 0 8917100 -0.0065598021 -0.0065598021 4.9205982e-07 6.0531871e-06 -1.1111348e-06 -3.4658729e-06 -0.0065598021 0 8917200 -0.0065598064 -0.0065598064 4.8977763e-07 5.8857968e-06 -1.0759808e-06 -3.3404832e-06 -0.0065598064 0 8917300 -0.0065598105 -0.0065598105 4.8687948e-07 5.7238539e-06 -1.0422358e-06 -3.2209797e-06 -0.0065598105 0 8917400 -0.0065598143 -0.0065598143 4.8343095e-07 5.5671668e-06 -1.0098363e-06 -3.1070376e-06 -0.0065598143 0 8917500 -0.006559818 -0.006559818 4.7949229e-07 5.4155475e-06 -9.7871836e-07 -2.9983523e-06 -0.006559818 0 8917600 -0.0065598215 -0.0065598215 4.7511884e-07 5.2688153e-06 -9.4882143e-07 -2.8946374e-06 -0.0065598215 0 8917700 -0.0065598249 -0.0065598249 4.7036131e-07 5.1267965e-06 -9.2008834e-07 -2.7956242e-06 -0.0065598249 0 8917800 -0.0065598281 -0.0065598281 4.6526622e-07 4.9893239e-06 -8.9246496e-07 -2.7010603e-06 -0.0065598281 0 8917900 -0.0065598312 -0.0065598312 4.5987621e-07 4.856237e-06 -8.6590012e-07 -2.6107083e-06 -0.0065598312 0 8918000 -0.0065598341 -0.0065598341 4.5423031e-07 4.7273812e-06 -8.4034533e-07 -2.524345e-06 -0.0065598341 0 8918100 -0.0065598369 -0.0065598369 4.4836419e-07 4.6026079e-06 -8.1575473e-07 -2.4417606e-06 -0.0065598369 0 8918200 -0.0065598396 -0.0065598396 4.4231051e-07 4.4817741e-06 -7.9208482e-07 -2.3627578e-06 -0.0065598396 0 8918300 -0.0065598422 -0.0065598422 4.3609907e-07 4.3647423e-06 -7.6929442e-07 -2.2871506e-06 -0.0065598422 0 8918400 -0.0065598447 -0.0065598447 4.2975707e-07 4.25138e-06 -7.4734444e-07 -2.2147643e-06 -0.0065598447 0 8918500 -0.0065598471 -0.0065598471 4.2330927e-07 4.1415598e-06 -7.2619787e-07 -2.1454341e-06 -0.0065598471 0 8918600 -0.0065598494 -0.0065598494 4.1677822e-07 4.0351592e-06 -7.0581955e-07 -2.079005e-06 -0.0065598494 0 8918700 -0.0065598516 -0.0065598516 4.1018446e-07 3.93206e-06 -6.8617609e-07 -2.0153306e-06 -0.0065598516 0 8918800 -0.0065598537 -0.0065598537 4.0354658e-07 3.8321487e-06 -6.6723583e-07 -1.9542731e-06 -0.0065598537 0 8918900 -0.0065598557 -0.0065598557 3.9688147e-07 3.7353157e-06 -6.489687e-07 -1.8957026e-06 -0.0065598557 0 8919000 -0.0065598577 -0.0065598577 3.9020439e-07 3.6414558e-06 -6.3134606e-07 -1.8394966e-06 -0.0065598577 0 8919100 -0.0065598596 -0.0065598596 3.8352914e-07 3.5504674e-06 -6.1434077e-07 -1.7855392e-06 -0.0065598596 0 8919200 -0.0065598614 -0.0065598614 3.7686816e-07 3.4622527e-06 -5.9792695e-07 -1.7337213e-06 -0.0065598614 0 8919300 -0.0065598632 -0.0065598632 3.7023264e-07 3.3767177e-06 -5.8208002e-07 -1.6839398e-06 -0.0065598632 0 8919400 -0.0065598649 -0.0065598649 3.6363259e-07 3.2937716e-06 -5.667766e-07 -1.6360972e-06 -0.0065598649 0 8919500 -0.0065598665 -0.0065598665 3.5707701e-07 3.2133269e-06 -5.519944e-07 -1.5901015e-06 -0.0065598665 0 8919600 -0.0065598681 -0.0065598681 3.5057389e-07 3.1352995e-06 -5.377122e-07 -1.5458657e-06 -0.0065598681 0 8919700 -0.0065598696 -0.0065598696 3.4413035e-07 3.0596083e-06 -5.239098e-07 -1.5033074e-06 -0.0065598696 0 8919800 -0.0065598711 -0.0065598711 3.3775268e-07 2.9861749e-06 -5.1056794e-07 -1.4623489e-06 -0.0065598711 0 8919900 -0.0065598725 -0.0065598725 3.3144643e-07 2.914924e-06 -4.9766825e-07 -1.4229165e-06 -0.0065598725 0 8920000 -0.0065598739 -0.0065598739 3.2521644e-07 2.8457829e-06 -4.8519323e-07 -1.3849404e-06 -0.0065598739 0 8920100 -0.0065598753 -0.0065598753 3.1906694e-07 2.7786816e-06 -4.731262e-07 -1.3483546e-06 -0.0065598753 0 8920200 -0.0065598766 -0.0065598766 3.1300157e-07 2.7135524e-06 -4.6145119e-07 -1.3130965e-06 -0.0065598766 0 8920300 -0.0065598778 -0.0065598778 3.0702347e-07 2.6503303e-06 -4.5015299e-07 -1.2791069e-06 -0.0065598778 0 8920400 -0.0065598791 -0.0065598791 3.0113525e-07 2.5889523e-06 -4.3921708e-07 -1.2463295e-06 -0.0065598791 0 8920500 -0.0065598802 -0.0065598802 2.9533912e-07 2.529358e-06 -4.2862957e-07 -1.2147111e-06 -0.0065598802 0 8920600 -0.0065598814 -0.0065598814 2.8963687e-07 2.4714889e-06 -4.1837723e-07 -1.184201e-06 -0.0065598814 0 8920700 -0.0065598825 -0.0065598825 2.8402995e-07 2.4152886e-06 -4.0844735e-07 -1.1547514e-06 -0.0065598825 0 8920800 -0.0065598836 -0.0065598836 2.7851943e-07 2.3607027e-06 -3.9882782e-07 -1.1263166e-06 -0.0065598836 0 8920900 -0.0065598847 -0.0065598847 2.7310612e-07 2.3076788e-06 -3.8950706e-07 -1.0988533e-06 -0.0065598847 0 8921000 -0.0065598857 -0.0065598857 2.6779054e-07 2.2561662e-06 -3.8047399e-07 -1.0723206e-06 -0.0065598857 0 8921100 -0.0065598867 -0.0065598867 2.6257297e-07 2.2061162e-06 -3.7171797e-07 -1.0466793e-06 -0.0065598867 0 8921200 -0.0065598877 -0.0065598877 2.5745346e-07 2.1574815e-06 -3.6322886e-07 -1.0218923e-06 -0.0065598877 0 8921300 -0.0065598887 -0.0065598887 2.5243187e-07 2.1102167e-06 -3.5499692e-07 -9.9792417e-07 -0.0065598887 0 8921400 -0.0065598896 -0.0065598896 2.4750785e-07 2.0642779e-06 -3.4701286e-07 -9.7474145e-07 -0.0065598896 0 8921500 -0.0065598905 -0.0065598905 2.4268092e-07 2.0196226e-06 -3.3926773e-07 -9.5231212e-07 -0.0065598905 0 8921600 -0.0065598914 -0.0065598914 2.3795043e-07 1.97621e-06 -3.3175298e-07 -9.3060573e-07 -0.0065598914 0 8921700 -0.0065598923 -0.0065598923 2.3331562e-07 1.9340006e-06 -3.2446042e-07 -9.0959329e-07 -0.0065598923 0 8921800 -0.0065598931 -0.0065598931 2.2877559e-07 1.8929561e-06 -3.1738218e-07 -8.8924718e-07 -0.0065598931 0 8921900 -0.006559894 -0.006559894 2.2432938e-07 1.8530399e-06 -3.1051071e-07 -8.6954106e-07 -0.006559894 0 8922000 -0.0065598948 -0.0065598948 2.1997589e-07 1.8142163e-06 -3.0383879e-07 -8.5044985e-07 -0.0065598948 0 8922100 -0.0065598956 -0.0065598956 2.1571396e-07 1.776451e-06 -2.9735946e-07 -8.3194961e-07 -0.0065598956 0 8922200 -0.0065598963 -0.0065598963 2.1154237e-07 1.7397107e-06 -2.9106607e-07 -8.1401752e-07 -0.0065598963 0 8922300 -0.0065598971 -0.0065598971 2.0745983e-07 1.7039635e-06 -2.8495223e-07 -7.9663179e-07 -0.0065598971 0 8922400 -0.0065598978 -0.0065598978 2.0346502e-07 1.6691784e-06 -2.7901176e-07 -7.797716e-07 -0.0065598978 0 8922500 -0.0065598985 -0.0065598985 1.9955654e-07 1.6353255e-06 -2.7323879e-07 -7.6341711e-07 -0.0065598985 0 8922600 -0.0065598993 -0.0065598993 1.9573298e-07 1.6023759e-06 -2.6762763e-07 -7.4754934e-07 -0.0065598993 0 8922700 -0.0065599 -0.0065599 1.919929e-07 1.5703017e-06 -2.6217283e-07 -7.3215016e-07 -0.0065599 0 8922800 -0.0065599006 -0.0065599006 1.8833481e-07 1.5390759e-06 -2.5686918e-07 -7.1720225e-07 -0.0065599006 0 8922900 -0.0065599013 -0.0065599013 1.8475726e-07 1.5086724e-06 -2.5171159e-07 -7.0268902e-07 -0.0065599013 0 8923000 -0.006559902 -0.006559902 1.8125871e-07 1.479066e-06 -2.4669526e-07 -6.8859465e-07 -0.006559902 0 8923100 -0.0065599026 -0.0065599026 1.7783768e-07 1.4502325e-06 -2.4181551e-07 -6.7490395e-07 -0.0065599026 0 8923200 -0.0065599032 -0.0065599032 1.7449264e-07 1.4221482e-06 -2.3706787e-07 -6.6160242e-07 -0.0065599032 0 8923300 -0.0065599038 -0.0065599038 1.7122207e-07 1.3947904e-06 -2.3244802e-07 -6.4867618e-07 -0.0065599038 0 8923400 -0.0065599045 -0.0065599045 1.6802446e-07 1.3681371e-06 -2.2795179e-07 -6.3611192e-07 -0.0065599045 0 8923500 -0.006559905 -0.006559905 1.6489831e-07 1.342167e-06 -2.2357521e-07 -6.2389689e-07 -0.006559905 0 8923600 -0.0065599056 -0.0065599056 1.6184211e-07 1.3168596e-06 -2.1931441e-07 -6.1201887e-07 -0.0065599056 0 8923700 -0.0065599062 -0.0065599062 1.5885437e-07 1.292195e-06 -2.1516569e-07 -6.0046617e-07 -0.0065599062 0 8923800 -0.0065599068 -0.0065599068 1.559336e-07 1.2681539e-06 -2.1112549e-07 -5.8922757e-07 -0.0065599068 0 8923900 -0.0065599073 -0.0065599073 1.5307835e-07 1.2447177e-06 -2.0719034e-07 -5.7829231e-07 -0.0065599073 0 8924000 -0.0065599079 -0.0065599079 1.5028717e-07 1.2218685e-06 -2.0335696e-07 -5.6765006e-07 -0.0065599079 0 8924100 -0.0065599084 -0.0065599084 1.4755862e-07 1.1995889e-06 -1.9962213e-07 -5.572909e-07 -0.0065599084 0 8924200 -0.0065599089 -0.0065599089 1.4489127e-07 1.177862e-06 -1.9598278e-07 -5.4720535e-07 -0.0065599089 0 8924300 -0.0065599094 -0.0065599094 1.4228375e-07 1.1566715e-06 -1.9243594e-07 -5.3738427e-07 -0.0065599094 0 8924400 -0.00655991 -0.00655991 1.3973467e-07 1.1360016e-06 -1.8897873e-07 -5.2781889e-07 -0.00655991 0 8924500 -0.0065599105 -0.0065599105 1.3724269e-07 1.1158372e-06 -1.8560841e-07 -5.1850077e-07 -0.0065599105 0 8924600 -0.006559911 -0.006559911 1.3480646e-07 1.0961635e-06 -1.823223e-07 -5.0942186e-07 -0.006559911 0 8924700 -0.0065599114 -0.0065599114 1.3242468e-07 1.0769662e-06 -1.7911784e-07 -5.0057434e-07 -0.0065599114 0 8924800 -0.0065599119 -0.0065599119 1.3009606e-07 1.0582315e-06 -1.7599253e-07 -4.9195077e-07 -0.0065599119 0 8924900 -0.0065599124 -0.0065599124 1.2781934e-07 1.039946e-06 -1.72944e-07 -4.8354394e-07 -0.0065599124 0 8925000 -0.0065599128 -0.0065599128 1.2559328e-07 1.0220967e-06 -1.6996992e-07 -4.7534693e-07 -0.0065599128 0 8925100 -0.0065599133 -0.0065599133 1.2341667e-07 1.0046712e-06 -1.6706805e-07 -4.6735309e-07 -0.0065599133 0 8925200 -0.0065599138 -0.0065599138 1.2128831e-07 9.8765722e-07 -1.6423626e-07 -4.5955603e-07 -0.0065599138 0 8925300 -0.0065599142 -0.0065599142 1.1920704e-07 9.7104314e-07 -1.6147245e-07 -4.5194958e-07 -0.0065599142 0 8925400 -0.0065599146 -0.0065599146 1.171717e-07 9.5481753e-07 -1.5877462e-07 -4.4452781e-07 -0.0065599146 0 8925500 -0.0065599151 -0.0065599151 1.1518119e-07 9.3896939e-07 -1.5614081e-07 -4.3728499e-07 -0.0065599151 0 8925600 -0.0065599155 -0.0065599155 1.1323441e-07 9.2348804e-07 -1.5356917e-07 -4.3021564e-07 -0.0065599155 0 8925700 -0.0065599159 -0.0065599159 1.1133029e-07 9.0836316e-07 -1.5105786e-07 -4.2331444e-07 -0.0065599159 0 8925800 -0.0065599163 -0.0065599163 1.0946777e-07 8.9358476e-07 -1.4860513e-07 -4.165763e-07 -0.0065599163 0 8925900 -0.0065599167 -0.0065599167 1.0764585e-07 8.7914312e-07 -1.4620931e-07 -4.0999627e-07 -0.0065599167 0 8926000 -0.0065599171 -0.0065599171 1.0586349e-07 8.6502886e-07 -1.4386875e-07 -4.0356963e-07 -0.0065599171 0 8926100 -0.0065599175 -0.0065599175 1.0411975e-07 8.5123289e-07 -1.4158184e-07 -3.9729178e-07 -0.0065599175 0 8926200 -0.0065599179 -0.0065599179 1.0241367e-07 8.377464e-07 -1.3934707e-07 -3.9115831e-07 -0.0065599179 0 8926300 -0.0065599183 -0.0065599183 1.007443e-07 8.2456084e-07 -1.3716297e-07 -3.8516496e-07 -0.0065599183 0 8926400 -0.0065599187 -0.0065599187 9.9110749e-08 8.1166797e-07 -1.3502809e-07 -3.7930763e-07 -0.0065599187 0 8926500 -0.006559919 -0.006559919 9.751211e-08 7.9905973e-07 -1.3294104e-07 -3.7358236e-07 -0.006559919 0 8926600 -0.0065599194 -0.0065599194 9.5947528e-08 7.8672837e-07 -1.309005e-07 -3.6798529e-07 -0.0065599194 0 8926700 -0.0065599198 -0.0065599198 9.441615e-08 7.7466636e-07 -1.2890515e-07 -3.6251276e-07 -0.0065599198 0 8926750 -0.00655992 -0.00655992 9.3662662e-08 7.6873406e-07 -1.2792403e-07 -3.5982205e-07 -0.00655992 0 Loop time of 43.8062 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655977912744 -0.0065599199585 -0.00655991996211 Force two-norm initial, final = 3.22945e-05 1.89781e-06 Force max component initial, final = 2.82726e-05 3.95476e-07 Final line search alpha, max atom move = 1 3.95476e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0363 | 1.0363 | 1.0363 | 0.0 | 2.37 Output | 0.0034049 | 0.0034049 | 0.0034049 | 0.0 | 0.01 Modify | 0.072091 | 0.072091 | 0.072091 | 0.0 | 0.16 Other | | 3.306 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8926750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8926750 -0.0065577346 -0.0065577346 0.0029893028 -0.0031001875 0.0026022817 0.0094658142 -0.0065577346 0 8926800 -0.0065577413 -0.0065577413 2.9998897e-06 -0.00020342913 7.9434547e-05 0.00013299425 -0.0065577413 0 8926900 -0.0065577454 -0.0065577454 6.0756603e-07 6.2120948e-06 -9.8486335e-07 -3.4045334e-06 -0.0065577454 0 8927000 -0.0065577493 -0.0065577493 6.0106944e-07 6.4564703e-06 -1.3245613e-06 -3.3287006e-06 -0.0065577493 0 8927100 -0.006557753 -0.006557753 5.9409469e-07 6.2808089e-06 -1.2855977e-06 -3.2129271e-06 -0.006557753 0 8927200 -0.0065577565 -0.0065577565 5.8676779e-07 6.1097951e-06 -1.2470175e-06 -3.1024743e-06 -0.0065577565 0 8927300 -0.0065577599 -0.0065577599 5.7913873e-07 5.944355e-06 -1.2099065e-06 -2.9970323e-06 -0.0065577599 0 8927400 -0.0065577631 -0.0065577631 5.7125263e-07 5.7842908e-06 -1.1742015e-06 -2.8963314e-06 -0.0065577631 0 8927500 -0.0065577662 -0.0065577662 5.6315067e-07 5.6294091e-06 -1.1398391e-06 -2.800118e-06 -0.0065577662 0 8927600 -0.0065577691 -0.0065577691 5.5487033e-07 5.4795243e-06 -1.1067594e-06 -2.7081539e-06 -0.0065577691 0 8927700 -0.0065577719 -0.0065577719 5.4644575e-07 5.3344579e-06 -1.0749055e-06 -2.6202152e-06 -0.0065577719 0 8927800 -0.0065577746 -0.0065577746 5.3790793e-07 5.1940384e-06 -1.0442235e-06 -2.5360912e-06 -0.0065577746 0 8927900 -0.0065577772 -0.0065577772 5.2928505e-07 5.0581009e-06 -1.0146622e-06 -2.4555836e-06 -0.0065577772 0 8928000 -0.0065577797 -0.0065577797 5.2060261e-07 4.9264867e-06 -9.8617304e-07 -2.3785059e-06 -0.0065577797 0 8928100 -0.0065577821 -0.0065577821 5.1188372e-07 4.7990434e-06 -9.5870984e-07 -2.3046824e-06 -0.0065577821 0 8928200 -0.0065577844 -0.0065577844 5.0314924e-07 4.6756242e-06 -9.3222877e-07 -2.2339477e-06 -0.0065577844 0 8928300 -0.0065577866 -0.0065577866 4.9441799e-07 4.5560881e-06 -9.0668814e-07 -2.166146e-06 -0.0065577866 0 8928400 -0.0065577887 -0.0065577887 4.8570688e-07 4.4402992e-06 -8.8204835e-07 -2.1011302e-06 -0.0065577887 0 8928500 -0.0065577908 -0.0065577908 4.7703112e-07 4.3281271e-06 -8.5827169e-07 -2.038762e-06 -0.0065577908 0 8928600 -0.0065577927 -0.0065577927 4.6840431e-07 4.2194459e-06 -8.3532231e-07 -1.9789106e-06 -0.0065577927 0 8928700 -0.0065577946 -0.0065577946 4.5983859e-07 4.1141347e-06 -8.1316607e-07 -1.9214528e-06 -0.0065577946 0 8928800 -0.0065577965 -0.0065577965 4.5134477e-07 4.012077e-06 -7.9177046e-07 -1.8662722e-06 -0.0065577965 0 8928900 -0.0065577982 -0.0065577982 4.4293241e-07 3.9131609e-06 -7.7110454e-07 -1.8132591e-06 -0.0065577982 0 8929000 -0.0065577999 -0.0065577999 4.3460997e-07 3.8172782e-06 -7.511388e-07 -1.7623095e-06 -0.0065577999 0 8929100 -0.0065578016 -0.0065578016 4.2638484e-07 3.7243252e-06 -7.3184512e-07 -1.7133256e-06 -0.0065578016 0 8929200 -0.0065578032 -0.0065578032 4.182635e-07 3.6342017e-06 -7.1319669e-07 -1.6662145e-06 -0.0065578032 0 8929300 -0.0065578047 -0.0065578047 4.1025157e-07 3.5468115e-06 -6.9516795e-07 -1.6208888e-06 -0.0065578047 0 8929400 -0.0065578062 -0.0065578062 4.0235384e-07 3.4620615e-06 -6.7773447e-07 -1.5772655e-06 -0.0065578062 0 8929500 -0.0065578076 -0.0065578076 3.9457443e-07 3.3798625e-06 -6.6087297e-07 -1.5352662e-06 -0.0065578076 0 8929600 -0.006557809 -0.006557809 3.8691677e-07 3.3001283e-06 -6.4456122e-07 -1.4948167e-06 -0.006557809 0 8929700 -0.0065578104 -0.0065578104 3.793837e-07 3.2227758e-06 -6.2877798e-07 -1.4558467e-06 -0.0065578104 0 8929800 -0.0065578117 -0.0065578117 3.7197753e-07 3.1477251e-06 -6.1350295e-07 -1.4182895e-06 -0.0065578117 0 8929900 -0.006557813 -0.006557813 3.6470004e-07 3.074899e-06 -5.9871674e-07 -1.3820822e-06 -0.006557813 0 8930000 -0.0065578142 -0.0065578142 3.575526e-07 3.0042234e-06 -5.8440083e-07 -1.3471648e-06 -0.0065578142 0 8930100 -0.0065578154 -0.0065578154 3.5053616e-07 2.9356266e-06 -5.7053745e-07 -1.3134807e-06 -0.0065578154 0 8930200 -0.0065578166 -0.0065578166 3.4365128e-07 2.8690395e-06 -5.5710969e-07 -1.2809759e-06 -0.0065578166 0 8930300 -0.0065578177 -0.0065578177 3.3689823e-07 2.8043956e-06 -5.4410129e-07 -1.2495996e-06 -0.0065578177 0 8930400 -0.0065578188 -0.0065578188 3.3027693e-07 2.7416307e-06 -5.3149673e-07 -1.2193032e-06 -0.0065578188 0 8930500 -0.0065578199 -0.0065578199 3.2378707e-07 2.6806829e-06 -5.1928115e-07 -1.1900406e-06 -0.0065578199 0 8930600 -0.006557821 -0.006557821 3.174281e-07 2.6214927e-06 -5.0744028e-07 -1.1617681e-06 -0.006557821 0 8930700 -0.006557822 -0.006557822 3.1119922e-07 2.5640023e-06 -4.9596052e-07 -1.1344441e-06 -0.006557822 0 8930800 -0.006557823 -0.006557823 3.0509945e-07 2.5081564e-06 -4.8482878e-07 -1.1080292e-06 -0.006557823 0 8930900 -0.0065578239 -0.0065578239 2.9912766e-07 2.4539013e-06 -4.7403254e-07 -1.0824857e-06 -0.0065578239 0 8931000 -0.0065578249 -0.0065578249 2.9328254e-07 2.4011853e-06 -4.6355978e-07 -1.0577779e-06 -0.0065578249 0 8931100 -0.0065578258 -0.0065578258 2.8756267e-07 2.3499588e-06 -4.5339898e-07 -1.0338718e-06 -0.0065578258 0 8931200 -0.0065578267 -0.0065578267 2.8196649e-07 2.3001735e-06 -4.4353912e-07 -1.0107349e-06 -0.0065578267 0 8931300 -0.0065578276 -0.0065578276 2.7649235e-07 2.251783e-06 -4.3396958e-07 -9.8833641e-07 -0.0065578276 0 8931400 -0.0065578285 -0.0065578285 2.7113851e-07 2.2047427e-06 -4.2468019e-07 -9.6664692e-07 -0.0065578285 0 8931500 -0.0065578293 -0.0065578293 2.6590316e-07 2.1590091e-06 -4.156612e-07 -9.4563842e-07 -0.0065578293 0 8931600 -0.0065578301 -0.0065578301 2.6078442e-07 2.1145407e-06 -4.0690321e-07 -9.252842e-07 -0.0065578301 0 8931700 -0.0065578309 -0.0065578309 2.5578035e-07 2.0712971e-06 -3.9839724e-07 -9.055588e-07 -0.0065578309 0 8931800 -0.0065578317 -0.0065578317 2.5088898e-07 2.0292395e-06 -3.9013463e-07 -8.8643789e-07 -0.0065578317 0 8931900 -0.0065578325 -0.0065578325 2.4610828e-07 1.9883303e-06 -3.821071e-07 -8.6789831e-07 -0.0065578325 0 8932000 -0.0065578333 -0.0065578333 2.4143622e-07 1.9485332e-06 -3.7430663e-07 -8.4991791e-07 -0.0065578333 0 8932100 -0.006557834 -0.006557834 2.3687074e-07 1.9098133e-06 -3.6672556e-07 -8.3247556e-07 -0.006557834 0 8932200 -0.0065578347 -0.0065578347 2.3240976e-07 1.8721368e-06 -3.5935651e-07 -8.1555104e-07 -0.0065578347 0 8932300 -0.0065578354 -0.0065578354 2.280512e-07 1.8354711e-06 -3.5219238e-07 -7.9912507e-07 -0.0065578354 0 8932400 -0.0065578361 -0.0065578361 2.2379297e-07 1.7997845e-06 -3.4522635e-07 -7.8317921e-07 -0.0065578361 0 8932500 -0.0065578368 -0.0065578368 2.1963299e-07 1.7650466e-06 -3.3845185e-07 -7.676958e-07 -0.0065578368 0 8932600 -0.0065578375 -0.0065578375 2.1556917e-07 1.7312281e-06 -3.3186257e-07 -7.5265799e-07 -0.0065578375 0 8932700 -0.0065578382 -0.0065578382 2.1159945e-07 1.6983004e-06 -3.2545241e-07 -7.3804962e-07 -0.0065578382 0 8932800 -0.0065578388 -0.0065578388 2.0772177e-07 1.6662361e-06 -3.1921554e-07 -7.2385525e-07 -0.0065578388 0 8932900 -0.0065578394 -0.0065578394 2.0393409e-07 1.6350087e-06 -3.131463e-07 -7.100601e-07 -0.0065578394 0 8933000 -0.0065578401 -0.0065578401 2.002344e-07 1.6045925e-06 -3.0723929e-07 -6.9665001e-07 -0.0065578401 0 8933100 -0.0065578407 -0.0065578407 1.966207e-07 1.5749627e-06 -3.0148926e-07 -6.8361137e-07 -0.0065578407 0 8933200 -0.0065578413 -0.0065578413 1.9309101e-07 1.5460955e-06 -2.958912e-07 -6.7093124e-07 -0.0065578413 0 8933300 -0.0065578419 -0.0065578419 1.8964338e-07 1.5179675e-06 -2.9044023e-07 -6.5859711e-07 -0.0065578419 0 8933400 -0.0065578424 -0.0065578424 1.862759e-07 1.4905564e-06 -2.8513169e-07 -6.4659704e-07 -0.0065578424 0 8933500 -0.006557843 -0.006557843 1.8298667e-07 1.4638407e-06 -2.7996107e-07 -6.3491961e-07 -0.006557843 0 8933600 -0.0065578436 -0.0065578436 1.7977383e-07 1.4377993e-06 -2.7492403e-07 -6.2355378e-07 -0.0065578436 0 8933700 -0.0065578441 -0.0065578441 1.7663555e-07 1.412412e-06 -2.7001637e-07 -6.1248902e-07 -0.0065578441 0 8933800 -0.0065578447 -0.0065578447 1.7357002e-07 1.3876593e-06 -2.6523406e-07 -6.0171522e-07 -0.0065578447 0 8933900 -0.0065578452 -0.0065578452 1.7057549e-07 1.3635223e-06 -2.6057321e-07 -5.9122263e-07 -0.0065578452 0 8934000 -0.0065578457 -0.0065578457 1.6765021e-07 1.3399826e-06 -2.5603006e-07 -5.8100195e-07 -0.0065578457 0 8934100 -0.0065578463 -0.0065578463 1.6479249e-07 1.3170226e-06 -2.5160097e-07 -5.7104418e-07 -0.0065578463 0 8934200 -0.0065578468 -0.0065578468 1.6200065e-07 1.2946251e-06 -2.4728245e-07 -5.6134073e-07 -0.0065578468 0 8934300 -0.0065578473 -0.0065578473 1.5927307e-07 1.2727736e-06 -2.4307113e-07 -5.518833e-07 -0.0065578473 0 8934400 -0.0065578478 -0.0065578478 1.5660814e-07 1.2514521e-06 -2.3896374e-07 -5.4266394e-07 -0.0065578478 0 8934500 -0.0065578482 -0.0065578482 1.540043e-07 1.230645e-06 -2.3495715e-07 -5.3367498e-07 -0.0065578482 0 8934600 -0.0065578487 -0.0065578487 1.5146001e-07 1.2103374e-06 -2.310483e-07 -5.249091e-07 -0.0065578487 0 8934700 -0.0065578492 -0.0065578492 1.4897377e-07 1.1905148e-06 -2.2723428e-07 -5.1635916e-07 -0.0065578492 0 8934800 -0.0065578497 -0.0065578497 1.4654413e-07 1.171163e-06 -2.2351223e-07 -5.0801837e-07 -0.0065578497 0 8934900 -0.0065578501 -0.0065578501 1.4416965e-07 1.1522686e-06 -2.1987944e-07 -4.9988018e-07 -0.0065578501 0 8935000 -0.0065578506 -0.0065578506 1.4184893e-07 1.1338183e-06 -2.1633325e-07 -4.9193825e-07 -0.0065578506 0 8935100 -0.006557851 -0.006557851 1.3958061e-07 1.1157994e-06 -2.128711e-07 -4.8418652e-07 -0.006557851 0 8935200 -0.0065578515 -0.0065578515 1.3736334e-07 1.0981997e-06 -2.0949054e-07 -4.7661912e-07 -0.0065578515 0 8935300 -0.0065578519 -0.0065578519 1.3519583e-07 1.0810071e-06 -2.0618918e-07 -4.692304e-07 -0.0065578519 0 8935400 -0.0065578523 -0.0065578523 1.3307681e-07 1.0642101e-06 -2.029647e-07 -4.6201494e-07 -0.0065578523 0 8935500 -0.0065578528 -0.0065578528 1.3100504e-07 1.0477975e-06 -1.9981487e-07 -4.5496747e-07 -0.0065578528 0 8935600 -0.0065578532 -0.0065578532 1.2897931e-07 1.0317585e-06 -1.9673756e-07 -4.4808297e-07 -0.0065578532 0 8935700 -0.0065578536 -0.0065578536 1.2699845e-07 1.0160826e-06 -1.9373066e-07 -4.4135654e-07 -0.0065578536 0 8935800 -0.006557854 -0.006557854 1.250613e-07 1.0007595e-06 -1.9079216e-07 -4.347835e-07 -0.006557854 0 8935900 -0.0065578544 -0.0065578544 1.2316673e-07 9.8577961e-07 -1.8792012e-07 -4.2835932e-07 -0.0065578544 0 8936000 -0.0065578548 -0.0065578548 1.2131367e-07 9.7113324e-07 -1.8511264e-07 -4.2207959e-07 -0.0065578548 0 8936100 -0.0065578552 -0.0065578552 1.1950104e-07 9.5681116e-07 -1.8236791e-07 -4.1594013e-07 -0.0065578552 0 8936200 -0.0065578556 -0.0065578556 1.1772781e-07 9.4280443e-07 -1.7968415e-07 -4.0993686e-07 -0.0065578556 0 8936300 -0.0065578559 -0.0065578559 1.1599297e-07 9.2910439e-07 -1.7705966e-07 -4.0406583e-07 -0.0065578559 0 8936400 -0.0065578563 -0.0065578563 1.1429553e-07 9.1570263e-07 -1.7449278e-07 -3.9832326e-07 -0.0065578563 0 8936500 -0.0065578567 -0.0065578567 1.1263454e-07 9.0259102e-07 -1.7198192e-07 -3.9270547e-07 -0.0065578567 0 8936600 -0.0065578571 -0.0065578571 1.1100907e-07 8.8976164e-07 -1.6952551e-07 -3.8720892e-07 -0.0065578571 0 8936700 -0.0065578574 -0.0065578574 1.0941821e-07 8.7720689e-07 -1.6712208e-07 -3.8183019e-07 -0.0065578574 0 8936750 -0.0065578576 -0.0065578576 1.0863547e-07 8.7103015e-07 -1.6593976e-07 -3.7918397e-07 -0.0065578576 0 Loop time of 44.0694 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655773457455 -0.00655785758999 -0.00655785759357 Force two-norm initial, final = 2.79815e-05 1.89053e-06 Force max component initial, final = 2.50022e-05 4.3012e-07 Final line search alpha, max atom move = 1 4.3012e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.55 | 39.55 | 39.55 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0235 | 1.0235 | 1.0235 | 0.0 | 2.32 Output | 0.0034311 | 0.0034311 | 0.0034311 | 0.0 | 0.01 Modify | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.07 Other | | 3.461 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8936750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8936750 -0.0065562782 -0.0065562782 0.0021717018 -0.0026090551 0.002215642 0.0069085186 -0.0065562782 0 8936800 -0.0065562823 -0.0065562823 2.3403069e-06 -0.00016437806 7.5525921e-05 9.5873055e-05 -0.0065562823 0 8936900 -0.006556285 -0.006556285 6.2325246e-07 5.4461742e-06 -9.1800981e-07 -2.658407e-06 -0.006556285 0 8937000 -0.0065562876 -0.0065562876 6.1286049e-07 5.6497242e-06 -1.211932e-06 -2.5992107e-06 -0.0065562876 0 8937100 -0.00655629 -0.00655629 6.0227457e-07 5.4996625e-06 -1.1781364e-06 -2.5147024e-06 -0.00655629 0 8937200 -0.0065562924 -0.0065562924 5.916684e-07 5.3535143e-06 -1.1446133e-06 -2.4338959e-06 -0.0065562924 0 8937300 -0.0065562947 -0.0065562947 5.8106639e-07 5.2120732e-06 -1.1123018e-06 -2.3565723e-06 -0.0065562947 0 8937400 -0.0065562968 -0.0065562968 5.7048987e-07 5.0751744e-06 -1.081153e-06 -2.2825518e-06 -0.0065562968 0 8937500 -0.0065562989 -0.0065562989 5.59958e-07 4.9426569e-06 -1.0511178e-06 -2.2116651e-06 -0.0065562989 0 8937600 -0.0065563009 -0.0065563009 5.4948785e-07 4.8143657e-06 -1.0221493e-06 -2.1437529e-06 -0.0065563009 0 8937700 -0.0065563029 -0.0065563029 5.3909469e-07 4.6901519e-06 -9.9420291e-07 -2.078665e-06 -0.0065563029 0 8937800 -0.0065563047 -0.0065563047 5.2879204e-07 4.5698721e-06 -9.6723634e-07 -2.0162597e-06 -0.0065563047 0 8937900 -0.0065563065 -0.0065563065 5.1859188e-07 4.4533885e-06 -9.4120918e-07 -1.9564037e-06 -0.0065563065 0 8938000 -0.0065563082 -0.0065563082 5.0850477e-07 4.3405683e-06 -9.1608298e-07 -1.898971e-06 -0.0065563082 0 8938100 -0.0065563098 -0.0065563098 4.9853994e-07 4.2312839e-06 -8.9182111e-07 -1.843843e-06 -0.0065563098 0 8938200 -0.0065563114 -0.0065563114 4.8870542e-07 4.1254124e-06 -8.6838866e-07 -1.7909074e-06 -0.0065563114 0 8938300 -0.006556313 -0.006556313 4.7900818e-07 4.0228354e-06 -8.4575232e-07 -1.7400586e-06 -0.006556313 0 8938400 -0.0065563145 -0.0065563145 4.6945414e-07 3.9234391e-06 -8.2388034e-07 -1.6911964e-06 -0.0065563145 0 8938500 -0.0065563159 -0.0065563159 4.6004835e-07 3.8271139e-06 -8.0274244e-07 -1.6442264e-06 -0.0065563159 0 8938600 -0.0065563173 -0.0065563173 4.5079502e-07 3.7337542e-06 -7.8230968e-07 -1.5990595e-06 -0.0065563173 0 8938700 -0.0065563186 -0.0065563186 4.4169762e-07 3.6432584e-06 -7.6255447e-07 -1.555611e-06 -0.0065563186 0 8938800 -0.0065563199 -0.0065563199 4.327589e-07 3.5555284e-06 -7.4345044e-07 -1.5138013e-06 -0.0065563199 0 8938900 -0.0065563211 -0.0065563211 4.2398101e-07 3.4704701e-06 -7.2497242e-07 -1.4735546e-06 -0.0065563211 0 8939000 -0.0065563224 -0.0065563224 4.1536556e-07 3.3879925e-06 -7.0709629e-07 -1.4347996e-06 -0.0065563224 0 8939100 -0.0065563235 -0.0065563235 4.0691359e-07 3.3080082e-06 -6.8979909e-07 -1.3974683e-06 -0.0065563235 0 8939200 -0.0065563247 -0.0065563247 3.9862573e-07 3.2304328e-06 -6.730588e-07 -1.3614968e-06 -0.0065563247 0 8939300 -0.0065563258 -0.0065563258 3.9050217e-07 3.1551851e-06 -6.5685439e-07 -1.3268242e-06 -0.0065563258 0 8939400 -0.0065563269 -0.0065563269 3.8254274e-07 3.0821868e-06 -6.4116571e-07 -1.2933929e-06 -0.0065563269 0 8939500 -0.0065563279 -0.0065563279 3.7474692e-07 3.0113624e-06 -6.2597351e-07 -1.2611481e-06 -0.0065563279 0 8939600 -0.0065563289 -0.0065563289 3.6711391e-07 2.9426392e-06 -6.1125933e-07 -1.2300381e-06 -0.0065563289 0 8939700 -0.0065563299 -0.0065563299 3.5964261e-07 2.875947e-06 -5.9700551e-07 -1.2000136e-06 -0.0065563299 0 8939800 -0.0065563309 -0.0065563309 3.523317e-07 2.8112182e-06 -5.8319514e-07 -1.171028e-06 -0.0065563309 0 8939900 -0.0065563318 -0.0065563318 3.4517967e-07 2.7483878e-06 -5.6981201e-07 -1.1430368e-06 -0.0065563318 0 8940000 -0.0065563327 -0.0065563327 3.3818478e-07 2.6873928e-06 -5.5684058e-07 -1.1159979e-06 -0.0065563327 0 8940100 -0.0065563336 -0.0065563336 3.3134516e-07 2.6281726e-06 -5.4426598e-07 -1.0898712e-06 -0.0065563336 0 8940200 -0.0065563345 -0.0065563345 3.2465877e-07 2.5706689e-06 -5.3207391e-07 -1.0646187e-06 -0.0065563345 0 8940300 -0.0065563353 -0.0065563353 3.1812346e-07 2.5148252e-06 -5.2025069e-07 -1.0402041e-06 -0.0065563353 0 8940400 -0.0065563361 -0.0065563361 3.1173699e-07 2.4605872e-06 -5.0878318e-07 -1.016593e-06 -0.0065563361 0 8940500 -0.0065563369 -0.0065563369 3.0549699e-07 2.4079024e-06 -4.976588e-07 -9.9375259e-07 -0.0065563369 0 8940600 -0.0065563377 -0.0065563377 2.9940105e-07 2.3567202e-06 -4.8686543e-07 -9.7165162e-07 -0.0065563377 0 8940700 -0.0065563385 -0.0065563385 2.9344666e-07 2.3069918e-06 -4.7639146e-07 -9.5026038e-07 -0.0065563385 0 8940800 -0.0065563393 -0.0065563393 2.8763131e-07 2.2586702e-06 -4.6622575e-07 -9.2955051e-07 -0.0065563393 0 8940900 -0.00655634 -0.00655634 2.819524e-07 2.2117098e-06 -4.5635759e-07 -9.0949504e-07 -0.00655634 0 8941000 -0.0065563407 -0.0065563407 2.7640731e-07 2.1660668e-06 -4.4677669e-07 -8.9006819e-07 -0.0065563407 0 8941100 -0.0065563414 -0.0065563414 2.7099343e-07 2.1216989e-06 -4.3747317e-07 -8.7124545e-07 -0.0065563414 0 8941200 -0.0065563421 -0.0065563421 2.6570809e-07 2.0785652e-06 -4.2843753e-07 -8.5300337e-07 -0.0065563421 0 8941300 -0.0065563428 -0.0065563428 2.6054864e-07 2.0366262e-06 -4.1966066e-07 -8.3531962e-07 -0.0065563428 0 8941400 -0.0065563434 -0.0065563434 2.5551243e-07 1.9958439e-06 -4.1113374e-07 -8.1817284e-07 -0.0065563434 0 8941500 -0.0065563441 -0.0065563441 2.505968e-07 1.9561814e-06 -4.0284836e-07 -8.0154267e-07 -0.0065563441 0 8941600 -0.0065563447 -0.0065563447 2.4579913e-07 1.9176034e-06 -3.9479639e-07 -7.8540964e-07 -0.0065563447 0 8941700 -0.0065563454 -0.0065563454 2.4111679e-07 1.8800755e-06 -3.8697003e-07 -7.6975514e-07 -0.0065563454 0 8941800 -0.006556346 -0.006556346 2.3654718e-07 1.8435647e-06 -3.7936175e-07 -7.545614e-07 -0.006556346 0 8941900 -0.0065563466 -0.0065563466 2.3208771e-07 1.8080389e-06 -3.7196433e-07 -7.3981143e-07 -0.0065563466 0 8942000 -0.0065563472 -0.0065563472 2.2773584e-07 1.7734673e-06 -3.6477079e-07 -7.2548895e-07 -0.0065563472 0 8942100 -0.0065563478 -0.0065563478 2.2348905e-07 1.73982e-06 -3.5777445e-07 -7.1157841e-07 -0.0065563478 0 8942200 -0.0065563483 -0.0065563483 2.1934484e-07 1.7070683e-06 -3.5096885e-07 -6.9806491e-07 -0.0065563483 0 8942300 -0.0065563489 -0.0065563489 2.1530076e-07 1.6751843e-06 -3.4434777e-07 -6.8493422e-07 -0.0065563489 0 8942400 -0.0065563494 -0.0065563494 2.1135441e-07 1.6441411e-06 -3.3790521e-07 -6.7217266e-07 -0.0065563494 0 8942500 -0.00655635 -0.00655635 2.0750338e-07 1.6139128e-06 -3.3163544e-07 -6.597672e-07 -0.00655635 0 8942600 -0.0065563505 -0.0065563505 2.0374535e-07 1.5844742e-06 -3.2553286e-07 -6.4770525e-07 -0.0065563505 0 8942700 -0.006556351 -0.006556351 2.0007802e-07 1.555801e-06 -3.1959214e-07 -6.3597486e-07 -0.006556351 0 8942800 -0.0065563515 -0.0065563515 1.9649912e-07 1.5278699e-06 -3.1380811e-07 -6.2456447e-07 -0.0065563515 0 8942900 -0.0065563521 -0.0065563521 1.9300644e-07 1.5006582e-06 -3.081758e-07 -6.1346308e-07 -0.0065563521 0 8943000 -0.0065563526 -0.0065563526 1.8959783e-07 1.4741439e-06 -3.026904e-07 -6.0266005e-07 -0.0065563526 0 8943100 -0.006556353 -0.006556353 1.8627114e-07 1.4483059e-06 -2.9734728e-07 -5.9214526e-07 -0.006556353 0 8943200 -0.0065563535 -0.0065563535 1.8302427e-07 1.4231238e-06 -2.92142e-07 -5.8190895e-07 -0.0065563535 0 8943300 -0.006556354 -0.006556354 1.7985521e-07 1.3985776e-06 -2.8707023e-07 -5.7194173e-07 -0.006556354 0 8943400 -0.0065563545 -0.0065563545 1.7676196e-07 1.3746483e-06 -2.8212782e-07 -5.6223463e-07 -0.0065563545 0 8943500 -0.0065563549 -0.0065563549 1.7374255e-07 1.3513174e-06 -2.7731078e-07 -5.5277901e-07 -0.0065563549 0 8943600 -0.0065563554 -0.0065563554 1.7079508e-07 1.328567e-06 -2.7261523e-07 -5.4356657e-07 -0.0065563554 0 8943700 -0.0065563558 -0.0065563558 1.6791768e-07 1.3063798e-06 -2.6803742e-07 -5.3458931e-07 -0.0065563558 0 8943800 -0.0065563563 -0.0065563563 1.6510853e-07 1.284739e-06 -2.6357379e-07 -5.2583962e-07 -0.0065563563 0 8943900 -0.0065563567 -0.0065563567 1.6236586e-07 1.2636285e-06 -2.5922081e-07 -5.1731007e-07 -0.0065563567 0 8944000 -0.0065563572 -0.0065563572 1.5968793e-07 1.2430325e-06 -2.5497515e-07 -5.0899359e-07 -0.0065563572 0 8944100 -0.0065563576 -0.0065563576 1.5707301e-07 1.222936e-06 -2.5083357e-07 -5.008834e-07 -0.0065563576 0 8944200 -0.006556358 -0.006556358 1.545195e-07 1.2033243e-06 -2.4679292e-07 -4.9297286e-07 -0.006556358 0 8944300 -0.0065563584 -0.0065563584 1.5202575e-07 1.1841832e-06 -2.4285018e-07 -4.8525573e-07 -0.0065563584 0 8944400 -0.0065563588 -0.0065563588 1.4959019e-07 1.1654989e-06 -2.3900243e-07 -4.777259e-07 -0.0065563588 0 8944500 -0.0065563592 -0.0065563592 1.472113e-07 1.1472582e-06 -2.3524684e-07 -4.703775e-07 -0.0065563592 0 8944600 -0.0065563596 -0.0065563596 1.4488758e-07 1.1294483e-06 -2.3158069e-07 -4.6320493e-07 -0.0065563596 0 8944700 -0.00655636 -0.00655636 1.4261757e-07 1.1120568e-06 -2.2800132e-07 -4.5620272e-07 -0.00655636 0 8944800 -0.0065563604 -0.0065563604 1.4039985e-07 1.0950714e-06 -2.2450621e-07 -4.4936567e-07 -0.0065563604 0 8944900 -0.0065563608 -0.0065563608 1.3823304e-07 1.0784807e-06 -2.2109286e-07 -4.4268872e-07 -0.0065563608 0 8945000 -0.0065563612 -0.0065563612 1.3611579e-07 1.0622733e-06 -2.1775892e-07 -4.3616704e-07 -0.0065563612 0 8945100 -0.0065563615 -0.0065563615 1.340468e-07 1.0464384e-06 -2.1450205e-07 -4.297959e-07 -0.0065563615 0 8945200 -0.0065563619 -0.0065563619 1.3202478e-07 1.0309652e-06 -2.1132006e-07 -4.2357082e-07 -0.0065563619 0 8945300 -0.0065563623 -0.0065563623 1.300485e-07 1.0158437e-06 -2.0821077e-07 -4.1748742e-07 -0.0065563623 0 8945400 -0.0065563626 -0.0065563626 1.2811674e-07 1.0010638e-06 -2.051721e-07 -4.1154151e-07 -0.0065563626 0 8945500 -0.006556363 -0.006556363 1.2622833e-07 9.8661603e-07 -2.0220202e-07 -4.0572902e-07 -0.006556363 0 8945600 -0.0065563633 -0.0065563633 1.2438211e-07 9.7249101e-07 -1.9929861e-07 -4.0004608e-07 -0.0065563633 0 8945700 -0.0065563637 -0.0065563637 1.22577e-07 9.5867978e-07 -1.9645995e-07 -3.9448884e-07 -0.0065563637 0 8945800 -0.006556364 -0.006556364 1.2081187e-07 9.4517356e-07 -1.9368424e-07 -3.8905372e-07 -0.006556364 0 8945900 -0.0065563644 -0.0065563644 1.190857e-07 9.3196395e-07 -1.9096969e-07 -3.8373716e-07 -0.0065563644 0 8946000 -0.0065563647 -0.0065563647 1.1739745e-07 9.1904273e-07 -1.883146e-07 -3.7853577e-07 -0.0065563647 0 8946100 -0.006556365 -0.006556365 1.1574613e-07 9.0640198e-07 -1.8571732e-07 -3.7344626e-07 -0.006556365 0 8946200 -0.0065563654 -0.0065563654 1.1413077e-07 8.9403399e-07 -1.8317622e-07 -3.6846548e-07 -0.0065563654 0 8946300 -0.0065563657 -0.0065563657 1.1255041e-07 8.8193134e-07 -1.8068977e-07 -3.6359035e-07 -0.0065563657 0 8946400 -0.006556366 -0.006556366 1.1100414e-07 8.7008678e-07 -1.7825647e-07 -3.5881789e-07 -0.006556366 0 8946500 -0.0065563663 -0.0065563663 1.0949108e-07 8.5849334e-07 -1.7587484e-07 -3.5414526e-07 -0.0065563663 0 8946600 -0.0065563666 -0.0065563666 1.0801034e-07 8.471442e-07 -1.7354349e-07 -3.4956968e-07 -0.0065563666 0 8946700 -0.0065563669 -0.0065563669 1.065611e-07 8.3603281e-07 -1.7126106e-07 -3.4508846e-07 -0.0065563669 0 8946750 -0.0065563671 -0.0065563671 1.0584803e-07 8.3056427e-07 -1.7013776e-07 -3.4288243e-07 -0.0065563671 0 Loop time of 43.9278 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655627821138 -0.00655636708372 -0.00655636708678 Force two-norm initial, final = 2.10657e-05 1.74889e-06 Force max component initial, final = 1.82512e-05 4.0144e-07 Final line search alpha, max atom move = 1 4.0144e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.692 | 39.692 | 39.692 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0262 | 1.0262 | 1.0262 | 0.0 | 2.34 Output | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.05 Modify | 0.07213 | 0.07213 | 0.07213 | 0.0 | 0.16 Other | | 3.114 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8946750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8946750 -0.0065552445 -0.0065552445 0.0015666981 -0.0015347759 0.0012483949 0.0049864753 -0.0065552445 0 8946800 -0.0065552465 -0.0065552465 1.7744285e-06 -9.984698e-05 3.5493502e-05 6.9676763e-05 -0.0065552465 0 8946900 -0.006555248 -0.006555248 5.2837302e-07 4.1080203e-06 -7.4647178e-07 -1.7764295e-06 -0.006555248 0 8947000 -0.0065552495 -0.0065552495 5.1768604e-07 4.2041247e-06 -9.0482224e-07 -1.7462444e-06 -0.0065552495 0 8947100 -0.0065552508 -0.0065552508 5.0705183e-07 4.0976206e-06 -8.8123473e-07 -1.6952304e-06 -0.0065552508 0 8947200 -0.0065552522 -0.0065552522 4.9658601e-07 3.9939337e-06 -8.5791046e-07 -1.6462652e-06 -0.0065552522 0 8947300 -0.0065552535 -0.0065552535 4.862938e-07 3.8934956e-06 -8.3537735e-07 -1.5992369e-06 -0.0065552535 0 8947400 -0.0065552547 -0.0065552547 4.7617902e-07 3.7961955e-06 -8.1360569e-07 -1.5540527e-06 -0.0065552547 0 8947500 -0.0065552559 -0.0065552559 4.6624477e-07 3.701925e-06 -7.9256556e-07 -1.5106252e-06 -0.0065552559 0 8947600 -0.006555257 -0.006555257 4.564934e-07 3.6105801e-06 -7.7222839e-07 -1.4688715e-06 -0.006555257 0 8947700 -0.0065552581 -0.0065552581 4.4692664e-07 3.5220601e-06 -7.5256688e-07 -1.4287133e-06 -0.0065552581 0 8947800 -0.0065552592 -0.0065552592 4.3754561e-07 3.4362684e-06 -7.3355495e-07 -1.3900766e-06 -0.0065552592 0 8947900 -0.0065552602 -0.0065552602 4.2835095e-07 3.3531118e-06 -7.1516764e-07 -1.3528913e-06 -0.0065552602 0 8948000 -0.0065552612 -0.0065552612 4.193428e-07 3.2725005e-06 -6.9738112e-07 -1.317091e-06 -0.0065552612 0 8948100 -0.0065552622 -0.0065552622 4.1052088e-07 3.1943481e-06 -6.8017257e-07 -1.2826129e-06 -0.0065552622 0 8948200 -0.0065552632 -0.0065552632 4.0188453e-07 3.1185712e-06 -6.6352017e-07 -1.2493974e-06 -0.0065552632 0 8948300 -0.0065552641 -0.0065552641 3.9343276e-07 3.0450894e-06 -6.4740303e-07 -1.2173881e-06 -0.0065552641 0 8948400 -0.006555265 -0.006555265 3.8516426e-07 2.9738254e-06 -6.3180117e-07 -1.1865315e-06 -0.006555265 0 8948500 -0.0065552658 -0.0065552658 3.7707747e-07 2.9047046e-06 -6.166954e-07 -1.1567768e-06 -0.0065552658 0 8948600 -0.0065552667 -0.0065552667 3.6917056e-07 2.8376551e-06 -6.0206744e-07 -1.128076e-06 -0.0065552667 0 8948700 -0.0065552675 -0.0065552675 3.6144153e-07 2.7726074e-06 -5.8789966e-07 -1.1003832e-06 -0.0065552675 0 8948800 -0.0065552683 -0.0065552683 3.5388816e-07 2.7094948e-06 -5.7417526e-07 -1.0736551e-06 -0.0065552683 0 8948900 -0.0065552691 -0.0065552691 3.465081e-07 2.6482529e-06 -5.608781e-07 -1.0478505e-06 -0.0065552691 0 8949000 -0.0065552698 -0.0065552698 3.3929884e-07 2.5888194e-06 -5.4799268e-07 -1.0229302e-06 -0.0065552698 0 8949041 -0.0065552701 -0.0065552701 3.3646237e-07 2.5655389e-06 -5.4295046e-07 -1.0132013e-06 -0.0065552701 0 Loop time of 10.1019 on 1 procs for 2291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655524453691 -0.00655527011476 -0.00655527011476 Force two-norm initial, final = 1.47194e-05 2.7142e-06 Force max component initial, final = 1.31755e-05 7.38456e-07 Final line search alpha, max atom move = 0.5 3.69228e-07 Iterations, force evaluations = 2291 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2072 | 9.2072 | 9.2072 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20036 | 0.20036 | 0.20036 | 0.0 | 1.98 Output | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.01 Modify | 0.022891 | 0.022891 | 0.022891 | 0.0 | 0.23 Other | | 0.6706 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8949041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8949041 -0.0065545244 -0.0065545244 0.0010666591 -0.00035101913 0.00059779446 0.0029532019 -0.0065545244 0 8949100 -0.0065545257 -0.0065545257 7.8530817e-07 -1.8531776e-05 3.0398257e-06 1.7847875e-05 -0.0065545257 0 8949200 -0.0065545272 -0.0065545272 5.333693e-07 4.3276138e-06 -9.148857e-07 -1.8126202e-06 -0.0065545272 0 8949300 -0.0065545287 -0.0065545287 5.2255022e-07 4.2594657e-06 -9.2354269e-07 -1.7682724e-06 -0.0065545287 0 8949400 -0.0065545301 -0.0065545301 5.1189257e-07 4.1543584e-06 -8.9980802e-07 -1.7188727e-06 -0.0065545301 0 8949500 -0.0065545315 -0.0065545315 5.0142081e-07 4.05241e-06 -8.767655e-07 -1.6713821e-06 -0.0065545315 0 8949600 -0.0065545329 -0.0065545329 4.9113778e-07 3.9536121e-06 -8.5448923e-07 -1.6257095e-06 -0.0065545329 0 8949700 -0.0065545342 -0.0065545342 4.8104547e-07 3.8578564e-06 -8.3294976e-07 -1.5817702e-06 -0.0065545342 0 8949800 -0.0065545354 -0.0065545354 4.711453e-07 3.7650386e-06 -8.1211865e-07 -1.5394841e-06 -0.0065545354 0 8949900 -0.0065545366 -0.0065545366 4.6143811e-07 3.6750584e-06 -7.9196873e-07 -1.4987753e-06 -0.0065545366 0 8950000 -0.0065545378 -0.0065545378 4.5192423e-07 3.5878188e-06 -7.7247401e-07 -1.4595721e-06 -0.0065545378 0 8950100 -0.0065545389 -0.0065545389 4.4260355e-07 3.5032266e-06 -7.5360963e-07 -1.4218063e-06 -0.0065545389 0 8950200 -0.00655454 -0.00655454 4.3347554e-07 3.421192e-06 -7.3535181e-07 -1.3854135e-06 -0.00655454 0 8950300 -0.0065545411 -0.0065545411 4.2453931e-07 3.3416284e-06 -7.1767779e-07 -1.3503327e-06 -0.0065545411 0 8950400 -0.0065545421 -0.0065545421 4.1579363e-07 3.2644526e-06 -7.005658e-07 -1.3165059e-06 -0.0065545421 0 8950500 -0.0065545432 -0.0065545432 4.0723699e-07 3.189584e-06 -6.8399496e-07 -1.2838781e-06 -0.0065545432 0 8950600 -0.0065545441 -0.0065545441 3.9886764e-07 3.1169453e-06 -6.679453e-07 -1.2523971e-06 -0.0065545441 0 8950700 -0.0065545451 -0.0065545451 3.9068357e-07 3.0464619e-06 -6.5239767e-07 -1.2220135e-06 -0.0065545451 0 8950800 -0.006554546 -0.006554546 3.8268259e-07 2.9780617e-06 -6.3733376e-07 -1.1926802e-06 -0.006554546 0 8950900 -0.0065545469 -0.0065545469 3.7486232e-07 2.9116755e-06 -6.2273596e-07 -1.1643526e-06 -0.0065545469 0 8951000 -0.0065545478 -0.0065545478 3.6722027e-07 2.8472363e-06 -6.0858741e-07 -1.1369881e-06 -0.0065545478 0 8951100 -0.0065545487 -0.0065545487 3.5975375e-07 2.7846797e-06 -5.9487197e-07 -1.1105465e-06 -0.0065545487 0 8951200 -0.0065545495 -0.0065545495 3.5246001e-07 2.7239435e-06 -5.8157411e-07 -1.0849893e-06 -0.0065545495 0 8951300 -0.0065545504 -0.0065545504 3.4533621e-07 2.6649677e-06 -5.6867897e-07 -1.0602801e-06 -0.0065545504 0 8951400 -0.0065545512 -0.0065545512 3.3837939e-07 2.6076946e-06 -5.5617228e-07 -1.0363841e-06 -0.0065545512 0 8951500 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-0.006554579 0 8957000 -0.0065545794 -0.0065545794 1.2846652e-07 9.8422206e-07 -2.0744637e-07 -3.9137612e-07 -0.0065545794 0 8957100 -0.0065545797 -0.0065545797 1.2669543e-07 9.7096549e-07 -2.0463437e-07 -3.8624484e-07 -0.0065545797 0 8957200 -0.00655458 -0.00655458 1.2496312e-07 9.5799644e-07 -2.0188364e-07 -3.8122343e-07 -0.00655458 0 8957300 -0.0065545804 -0.0065545804 1.2326857e-07 9.4530703e-07 -1.9919249e-07 -3.7630883e-07 -0.0065545804 0 8957400 -0.0065545807 -0.0065545807 1.2161078e-07 9.3288962e-07 -1.9655926e-07 -3.7149801e-07 -0.0065545807 0 8957500 -0.006554581 -0.006554581 1.1998879e-07 9.2073678e-07 -1.9398236e-07 -3.6678805e-07 -0.006554581 0 8957600 -0.0065545813 -0.0065545813 1.1840166e-07 9.0884137e-07 -1.9146024e-07 -3.6217614e-07 -0.0065545813 0 8957700 -0.0065545816 -0.0065545816 1.1684848e-07 8.9719642e-07 -1.889914e-07 -3.5765958e-07 -0.0065545816 0 8957800 -0.0065545819 -0.0065545819 1.1532835e-07 8.8579517e-07 -1.865744e-07 -3.5323572e-07 -0.0065545819 0 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-0.0065545849 -0.0065545849 1.0176673e-07 7.8384213e-07 -1.6496676e-07 -3.1357518e-07 -0.0065545849 0 8958900 -0.0065545851 -0.0065545851 1.0055826e-07 7.7473099e-07 -1.6303616e-07 -3.1002005e-07 -0.0065545851 0 8959000 -0.0065545854 -0.0065545854 9.9373956e-08 7.6579694e-07 -1.611431e-07 -3.0653197e-07 -0.0065545854 0 8959041 -0.0065545855 -0.0065545855 9.8895226e-08 7.621841e-07 -1.6037759e-07 -3.0512084e-07 -0.0065545855 0 Loop time of 43.9103 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655452439439 -0.00655458552599 -0.00655458552871 Force two-norm initial, final = 8.9639e-06 1.65135e-06 Force max component initial, final = 7.80385e-06 3.7983e-07 Final line search alpha, max atom move = 1 3.7983e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.215 | 39.215 | 39.215 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1201 | 1.1201 | 1.1201 | 0.0 | 2.55 Output | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.05 Modify | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.07 Other | | 3.52 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8959041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8959041 -0.0065546786 -0.0065546786 -0.00012614079 4.7311865e-05 -7.138356e-05 -0.00035435066 -0.0065546786 0 8959100 -0.0065546788 -0.0065546788 4.2078097e-08 3.4076375e-06 -6.5313157e-07 -2.6282716e-06 -0.0065546788 0 8959200 -0.006554679 -0.006554679 6.9781955e-08 5.7526256e-07 -1.2493981e-07 -2.4097688e-07 -0.006554679 0 8959300 -0.0065546793 -0.0065546793 6.9390922e-08 5.6648417e-07 -1.1995271e-07 -2.383587e-07 -0.0065546793 0 8959400 -0.0065546795 -0.0065546795 6.9002716e-08 5.6275039e-07 -1.1912757e-07 -2.3661468e-07 -0.0065546795 0 8959500 -0.0065546797 -0.0065546797 6.8614431e-08 5.5904721e-07 -1.1831993e-07 -2.3488399e-07 -0.0065546797 0 8959600 -0.00655468 -0.00655468 6.8226192e-08 5.5536219e-07 -1.1751679e-07 -2.3316682e-07 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8960600 -0.0065546823 -0.0065546823 6.4375443e-08 5.1961432e-07 -1.0974831e-07 -2.1673969e-07 -0.0065546823 0 8960700 -0.0065546825 -0.0065546825 6.3995941e-08 5.1615802e-07 -1.0899915e-07 -2.1517105e-07 -0.0065546825 0 8960800 -0.0065546827 -0.0065546827 6.3617821e-08 5.1272439e-07 -1.082552e-07 -2.1361572e-07 -0.0065546827 0 8960900 -0.006554683 -0.006554683 6.3241148e-08 5.0931364e-07 -1.075165e-07 -2.1207369e-07 -0.006554683 0 8961000 -0.0065546832 -0.0065546832 6.2865998e-08 5.0592596e-07 -1.0678308e-07 -2.1054488e-07 -0.0065546832 0 8961100 -0.0065546834 -0.0065546834 6.2492435e-08 5.0256151e-07 -1.0605496e-07 -2.0902925e-07 -0.0065546834 0 8961200 -0.0065546836 -0.0065546836 6.2120528e-08 4.9922043e-07 -1.0533215e-07 -2.075267e-07 -0.0065546836 0 8961300 -0.0065546838 -0.0065546838 6.1750315e-08 4.9590284e-07 -1.0461467e-07 -2.0603722e-07 -0.0065546838 0 8961400 -0.006554684 -0.006554684 6.1381864e-08 4.9260886e-07 -1.0390254e-07 -2.0456072e-07 -0.006554684 0 8961500 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4.0999149e-07 -8.6106629e-08 -1.6815731e-07 -0.0065546892 0 8964300 -0.0065546894 -0.0065546894 5.1603242e-08 4.0737484e-07 -8.5544748e-08 -1.6702037e-07 -0.0065546894 0 8964400 -0.0065546895 -0.0065546895 5.1299588e-08 4.0478009e-07 -8.498763e-08 -1.658937e-07 -0.0065546895 0 8964500 -0.0065546897 -0.0065546897 5.0998182e-08 4.0220707e-07 -8.4435285e-08 -1.6477724e-07 -0.0065546897 0 8964600 -0.0065546899 -0.0065546899 5.0699041e-08 3.9965565e-07 -8.388766e-08 -1.6367086e-07 -0.0065546899 0 8964700 -0.00655469 -0.00655469 5.0402139e-08 3.9712565e-07 -8.3344717e-08 -1.6257451e-07 -0.00655469 0 8964800 -0.0065546902 -0.0065546902 5.0107484e-08 3.9461694e-07 -8.2806429e-08 -1.6148806e-07 -0.0065546902 0 8964900 -0.0065546904 -0.0065546904 4.981506e-08 3.9212937e-07 -8.2272748e-08 -1.6041145e-07 -0.0065546904 0 8965000 -0.0065546905 -0.0065546905 4.9524869e-08 3.8966278e-07 -8.1743649e-08 -1.5934452e-07 -0.0065546905 0 8965100 -0.0065546907 -0.0065546907 4.9236892e-08 3.8721699e-07 -8.1219083e-08 -1.5828723e-07 -0.0065546907 0 8965200 -0.0065546908 -0.0065546908 4.8951121e-08 3.8479185e-07 -8.069902e-08 -1.5723947e-07 -0.0065546908 0 8965300 -0.006554691 -0.006554691 4.8667546e-08 3.823872e-07 -8.0183431e-08 -1.5620113e-07 -0.006554691 0 8965400 -0.0065546911 -0.0065546911 4.8386156e-08 3.800029e-07 -7.9672264e-08 -1.5517217e-07 -0.0065546911 0 8965500 -0.0065546913 -0.0065546913 4.8106943e-08 3.7763874e-07 -7.9165492e-08 -1.5415242e-07 -0.0065546913 0 8965600 -0.0065546914 -0.0065546914 4.7829889e-08 3.7529459e-07 -7.8663078e-08 -1.5314185e-07 -0.0065546914 0 8965700 -0.0065546916 -0.0065546916 4.7554991e-08 3.7297027e-07 -7.816497e-08 -1.5214033e-07 -0.0065546916 0 8965800 -0.0065546917 -0.0065546917 4.728223e-08 3.7066563e-07 -7.767115e-08 -1.5114779e-07 -0.0065546917 0 8965900 -0.0065546919 -0.0065546919 4.7011603e-08 3.683805e-07 -7.7181567e-08 -1.5016413e-07 -0.0065546919 0 8966000 -0.006554692 -0.006554692 4.6743081e-08 3.661147e-07 -7.6696194e-08 -1.4918926e-07 -0.006554692 0 8966100 -0.0065546922 -0.0065546922 4.6476671e-08 3.6386808e-07 -7.6214981e-08 -1.4822309e-07 -0.0065546922 0 8966200 -0.0065546923 -0.0065546923 4.6212332e-08 3.6164045e-07 -7.5737905e-08 -1.4726555e-07 -0.0065546923 0 8966300 -0.0065546925 -0.0065546925 4.5950075e-08 3.5943167e-07 -7.5264919e-08 -1.4631652e-07 -0.0065546925 0 8966400 -0.0065546926 -0.0065546926 4.5689884e-08 3.5724157e-07 -7.4795979e-08 -1.4537593e-07 -0.0065546926 0 8966500 -0.0065546928 -0.0065546928 4.5431731e-08 3.5506996e-07 -7.4331061e-08 -1.444437e-07 -0.0065546928 0 8966600 -0.0065546929 -0.0065546929 4.5175614e-08 3.529167e-07 -7.3870129e-08 -1.4351973e-07 -0.0065546929 0 8966700 -0.006554693 -0.006554693 4.4921517e-08 3.5078161e-07 -7.3413134e-08 -1.4260393e-07 -0.006554693 0 8966800 -0.0065546932 -0.0065546932 4.4669424e-08 3.4866454e-07 -7.2960036e-08 -1.4169623e-07 -0.0065546932 0 8966900 -0.0065546933 -0.0065546933 4.4419313e-08 3.4656531e-07 -7.2510829e-08 -1.4079654e-07 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-0.0065546958 -0.0065546958 4.0024843e-08 3.0985592e-07 -6.4663419e-08 -1.2511797e-07 -0.0065546958 0 8968900 -0.0065546959 -0.0065546959 3.9811301e-08 3.0808005e-07 -6.4284175e-08 -1.2436198e-07 -0.0065546959 0 8969000 -0.006554696 -0.006554696 3.9599431e-08 3.0631875e-07 -6.3908085e-08 -1.2361238e-07 -0.006554696 0 8969041 -0.0065546961 -0.0065546961 3.9513043e-08 3.056008e-07 -6.3754783e-08 -1.2330689e-07 -0.0065546961 0 Loop time of 43.6995 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655467860618 -0.00655469606076 -0.00655469606196 Force two-norm initial, final = 1.85814e-06 1.09308e-06 Force max component initial, final = 9.36451e-07 2.08481e-07 Final line search alpha, max atom move = 1 2.08481e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.064 | 39.064 | 39.064 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1991 | 1.1991 | 1.1991 | 0.0 | 2.74 Output | 0.044152 | 0.044152 | 0.044152 | 0.0 | 0.10 Modify | 0.084347 | 0.084347 | 0.084347 | 0.0 | 0.19 Other | | 3.308 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8969041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8969041 -0.0065553646 -0.0065553646 -0.00093648135 0.00082098498 -0.0007026173 -0.0029278117 -0.0065553646 0 8969100 -0.0065553652 -0.0065553652 -5.0263454e-07 3.105395e-05 -1.226954e-05 -2.0292314e-05 -0.0065553652 0 8969200 -0.0065553655 -0.0065553655 -2.9292344e-07 -1.4820482e-06 2.3768228e-07 3.655956e-07 -0.0065553655 0 8969300 -0.0065553658 -0.0065553658 -2.8345906e-07 -1.5009021e-06 2.8825539e-07 3.6226953e-07 -0.0065553658 0 8969400 -0.0065553661 -0.0065553661 -2.7427723e-07 -1.4550018e-06 2.7975153e-07 3.5241855e-07 -0.0065553661 0 8969500 -0.0065553663 -0.0065553663 -2.6541872e-07 -1.4103358e-06 2.7131738e-07 3.4276224e-07 -0.0065553663 0 8969600 -0.0065553665 -0.0065553665 -2.5687078e-07 -1.3670368e-06 2.6312675e-07 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-2.315955e-07 4.406794e-08 5.1690917e-08 -0.0065553725 0 8975200 -0.0065553726 -0.0065553726 -4.3854246e-08 -2.2357961e-07 4.2501837e-08 4.9515034e-08 -0.0065553726 0 8975300 -0.0065553726 -0.0065553726 -4.2470784e-08 -2.1579337e-07 4.0980663e-08 4.7400356e-08 -0.0065553726 0 8975400 -0.0065553727 -0.0065553727 -4.1127212e-08 -2.0822995e-07 3.9503082e-08 4.5345228e-08 -0.0065553727 0 8975500 -0.0065553728 -0.0065553728 -3.9822288e-08 -2.0088268e-07 3.8067828e-08 4.3347989e-08 -0.0065553728 0 8975600 -0.0065553728 -0.0065553728 -3.8554817e-08 -1.9374515e-07 3.667364e-08 4.1407061e-08 -0.0065553728 0 8975700 -0.0065553729 -0.0065553729 -3.7323636e-08 -1.868111e-07 3.5319307e-08 3.9520884e-08 -0.0065553729 0 8975800 -0.0065553729 -0.0065553729 -3.6127627e-08 -1.8007449e-07 3.4003667e-08 3.7687942e-08 -0.0065553729 0 8975900 -0.006555373 -0.006555373 -3.4965712e-08 -1.7352949e-07 3.2725572e-08 3.5906785e-08 -0.006555373 0 8976000 -0.006555373 -0.006555373 -3.3836838e-08 -1.671704e-07 3.1483925e-08 3.4175958e-08 -0.006555373 0 8976100 -0.0065553731 -0.0065553731 -3.274e-08 -1.6099173e-07 3.0277661e-08 3.249407e-08 -0.0065553731 0 8976200 -0.0065553731 -0.0065553731 -3.1674216e-08 -1.5498816e-07 2.9105741e-08 3.0859768e-08 -0.0065553731 0 8976300 -0.0065553732 -0.0065553732 -3.0638547e-08 -1.4915451e-07 2.7967155e-08 2.9271718e-08 -0.0065553732 0 8976400 -0.0065553732 -0.0065553732 -2.9632073e-08 -1.434858e-07 2.6860935e-08 2.7728648e-08 -0.0065553732 0 8976500 -0.0065553733 -0.0065553733 -2.8653915e-08 -1.3797717e-07 2.5786124e-08 2.6229306e-08 -0.0065553733 0 8976600 -0.0065553733 -0.0065553733 -2.7703219e-08 -1.3262393e-07 2.4741808e-08 2.477246e-08 -0.0065553733 0 8976700 -0.0065553734 -0.0065553734 -2.677916e-08 -1.2742152e-07 2.3727108e-08 2.3356931e-08 -0.0065553734 0 8976800 -0.0065553734 -0.0065553734 -2.588093e-08 -1.2236552e-07 2.274115e-08 2.1981577e-08 -0.0065553734 0 8976900 -0.0065553735 -0.0065553735 -2.5007761e-08 -1.1745166e-07 2.1783106e-08 2.0645271e-08 -0.0065553735 0 8977000 -0.0065553735 -0.0065553735 -2.4158894e-08 -1.1267578e-07 2.0852168e-08 1.9346928e-08 -0.0065553735 0 8977100 -0.0065553736 -0.0065553736 -2.3333622e-08 -1.0803387e-07 1.9947536e-08 1.8085472e-08 -0.0065553736 0 8977200 -0.0065553736 -0.0065553736 -2.2531235e-08 -1.0352205e-07 1.9068452e-08 1.6859897e-08 -0.0065553736 0 8977300 -0.0065553737 -0.0065553737 -2.1751051e-08 -9.9136517e-08 1.8214184e-08 1.5669179e-08 -0.0065553737 0 8977400 -0.0065553737 -0.0065553737 -2.0992417e-08 -9.4873625e-08 1.7384012e-08 1.4512361e-08 -0.0065553737 0 8977500 -0.0065553738 -0.0065553738 -2.0254702e-08 -9.0729821e-08 1.6577227e-08 1.3388487e-08 -0.0065553738 0 8977600 -0.0065553738 -0.0065553738 -1.9537278e-08 -8.6701649e-08 1.5793171e-08 1.2296644e-08 -0.0065553738 0 8977700 -0.0065553739 -0.0065553739 -1.8839563e-08 -8.2785781e-08 1.5031175e-08 1.1235916e-08 -0.0065553739 0 8977800 -0.0065553739 -0.0065553739 -1.8160965e-08 -7.8978987e-08 1.4290622e-08 1.0205472e-08 -0.0065553739 0 8977900 -0.006555374 -0.006555374 -1.7500941e-08 -7.5278137e-08 1.3570875e-08 9.2044398e-09 -0.006555374 0 8978000 -0.006555374 -0.006555374 -1.6858941e-08 -7.1680174e-08 1.2871351e-08 8.2320008e-09 -0.006555374 0 8978100 -0.0065553741 -0.0065553741 -1.6234434e-08 -6.8182139e-08 1.2191475e-08 7.28736e-09 -0.0065553741 0 8978200 -0.0065553741 -0.0065553741 -1.5626936e-08 -6.478121e-08 1.1530661e-08 6.3697405e-09 -0.0065553741 0 8978300 -0.0065553742 -0.0065553742 -1.503593e-08 -6.1474579e-08 1.0888387e-08 5.4784027e-09 -0.0065553742 0 8978400 -0.0065553742 -0.0065553742 -1.4460951e-08 -5.8259568e-08 1.0264121e-08 4.6125937e-09 -0.0065553742 0 8978500 -0.0065553742 -0.0065553742 -1.3901537e-08 -5.5133556e-08 9.6573398e-09 3.7716049e-09 -0.0065553742 0 8978600 -0.0065553743 -0.0065553743 -1.3357241e-08 -5.2094031e-08 9.0675526e-09 2.9547546e-09 -0.0065553743 0 8978700 -0.0065553743 -0.0065553743 -1.282763e-08 -4.9138533e-08 8.4942777e-09 2.1613659e-09 -0.0065553743 0 8978800 -0.0065553744 -0.0065553744 -1.2312284e-08 -4.6264669e-08 7.9370298e-09 1.3907874e-09 -0.0065553744 0 8978900 -0.0065553744 -0.0065553744 -1.181079e-08 -4.3470143e-08 7.395385e-09 6.4238641e-10 -0.0065553744 0 8979000 -0.0065553745 -0.0065553745 -1.1322764e-08 -4.0752711e-08 6.8688799e-09 -8.4460457e-11 -0.0065553745 0 8979041 -0.0065553745 -0.0065553745 -1.1126472e-08 -3.966033e-08 6.6572886e-09 -3.7637373e-10 -0.0065553745 0 Loop time of 43.8485 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655536464647 -0.00655537447584 -0.00655537447627 Force two-norm initial, final = 8.42944e-06 6.53561e-07 Force max component initial, final = 7.73737e-06 1.09003e-07 Final line search alpha, max atom move = 1 1.09003e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.689 | 39.689 | 39.689 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90869 | 0.90869 | 0.90869 | 0.0 | 2.07 Output | 0.0033734 | 0.0033734 | 0.0033734 | 0.0 | 0.01 Modify | 0.14565 | 0.14565 | 0.14565 | 0.0 | 0.33 Other | | 3.102 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8979041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8979041 -0.006556576 -0.006556576 -0.0016838497 0.0015578211 -0.0013069862 -0.0053023841 -0.006556576 0 8979100 -0.006556578 -0.006556578 -1.0304362e-06 5.7948051e-05 -2.3866753e-05 -3.7172607e-05 -0.006556578 0 8979200 -0.0065565789 -0.0065565789 -6.5708892e-07 -3.0583207e-06 4.5308815e-07 6.3396579e-07 -0.0065565789 0 8979300 -0.0065565797 -0.0065565797 -6.3708628e-07 -3.1001882e-06 5.5196629e-07 6.3696302e-07 -0.0065565797 0 8979400 -0.0065565805 -0.0065565805 -6.1772479e-07 -3.0188582e-06 5.3858019e-07 6.2710365e-07 -0.0065565805 0 8979500 -0.0065565813 -0.0065565813 -5.9907492e-07 -2.9395402e-06 5.2519119e-07 6.1712422e-07 -0.0065565813 0 8979600 -0.006556582 -0.006556582 -5.8110619e-07 -2.8625003e-06 5.1213451e-07 6.0704721e-07 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-0.006556593 -2.6628065e-07 -1.4028936e-06 2.5591905e-07 3.4813258e-07 -0.006556593 0 8982500 -0.0065565932 -0.0065565932 -2.5955528e-07 -1.369224e-06 2.4983081e-07 3.4072733e-07 -0.0065565932 0 8982600 -0.0065565934 -0.0065565934 -2.530357e-07 -1.3364781e-06 2.4390304e-07 3.3346793e-07 -0.0065565934 0 8982700 -0.0065565936 -0.0065565936 -2.4671464e-07 -1.3046288e-06 2.3813147e-07 3.2635344e-07 -0.0065565936 0 8982800 -0.0065565938 -0.0065565938 -2.4058508e-07 -1.2736499e-06 2.3251193e-07 3.1938274e-07 -0.0065565938 0 8982900 -0.006556594 -0.006556594 -2.3464031e-07 -1.2435158e-06 2.2704034e-07 3.1255456e-07 -0.006556594 0 8983000 -0.0065565941 -0.0065565941 -2.2887388e-07 -1.2142019e-06 2.2171274e-07 3.0586749e-07 -0.0065565941 0 8983100 -0.0065565943 -0.0065565943 -2.2327961e-07 -1.1856841e-06 2.1652526e-07 2.9932e-07 -0.0065565943 0 8983200 -0.0065565944 -0.0065565944 -2.1785154e-07 -1.1579392e-06 2.114741e-07 2.9291042e-07 -0.0065565944 0 8983300 -0.0065565946 -0.0065565946 -2.1258398e-07 -1.1309446e-06 2.065556e-07 2.8663703e-07 -0.0065565946 0 8983400 -0.0065565947 -0.0065565947 -2.0747145e-07 -1.1046785e-06 2.0176616e-07 2.8049799e-07 -0.0065565947 0 8983500 -0.0065565949 -0.0065565949 -2.0250867e-07 -1.0791197e-06 1.9710227e-07 2.744914e-07 -0.0065565949 0 8983600 -0.006556595 -0.006556595 -1.9769058e-07 -1.0542476e-06 1.9256053e-07 2.6861529e-07 -0.006556595 0 8983700 -0.0065565951 -0.0065565951 -1.9301233e-07 -1.0300422e-06 1.881376e-07 2.6286763e-07 -0.0065565951 0 8983800 -0.0065565952 -0.0065565952 -1.8846921e-07 -1.0064843e-06 1.8383027e-07 2.5724637e-07 -0.0065565952 0 8983900 -0.0065565954 -0.0065565954 -1.8405674e-07 -9.83555e-07 1.7963537e-07 2.5174942e-07 -0.0065565954 0 8984000 -0.0065565955 -0.0065565955 -1.7977058e-07 -9.6123617e-07 1.7554982e-07 2.4637462e-07 -0.0065565955 0 8984100 -0.0065565956 -0.0065565956 -1.7560657e-07 -9.3951017e-07 1.7157064e-07 2.4111982e-07 -0.0065565956 0 8984200 -0.0065565957 -0.0065565957 -1.715607e-07 -9.1835986e-07 1.6769491e-07 2.3598285e-07 -0.0065565957 0 8984300 -0.0065565958 -0.0065565958 -1.6762909e-07 -8.9776864e-07 1.6391981e-07 2.3096155e-07 -0.0065565958 0 8984400 -0.0065565959 -0.0065565959 -1.6380806e-07 -8.7772043e-07 1.6024258e-07 2.2605368e-07 -0.0065565959 0 8984500 -0.006556596 -0.006556596 -1.6009399e-07 -8.581996e-07 1.5666053e-07 2.212571e-07 -0.006556596 0 8984600 -0.0065565961 -0.0065565961 -1.5648346e-07 -8.39191e-07 1.5317104e-07 2.1656959e-07 -0.0065565961 0 8984700 -0.0065565962 -0.0065565962 -1.5297313e-07 -8.2067995e-07 1.4977158e-07 2.1198897e-07 -0.0065565962 0 8984800 -0.0065565963 -0.0065565963 -1.4955981e-07 -8.0265218e-07 1.4645968e-07 2.0751309e-07 -0.0065565963 0 8984900 -0.0065565964 -0.0065565964 -1.4624041e-07 -7.8509391e-07 1.4323291e-07 2.0313977e-07 -0.0065565964 0 8985000 -0.0065565965 -0.0065565965 -1.4301195e-07 -7.6799167e-07 1.4008897e-07 1.9886686e-07 -0.0065565965 0 8985100 -0.0065565965 -0.0065565965 -1.3987157e-07 -7.513325e-07 1.3702555e-07 1.9469225e-07 -0.0065565965 0 8985200 -0.0065565966 -0.0065565966 -1.368165e-07 -7.3510378e-07 1.3404046e-07 1.9061383e-07 -0.0065565966 0 8985300 -0.0065565967 -0.0065565967 -1.3384407e-07 -7.1929325e-07 1.3113153e-07 1.866295e-07 -0.0065565967 0 8985400 -0.0065565968 -0.0065565968 -1.3095171e-07 -7.0388905e-07 1.2829668e-07 1.8273724e-07 -0.0065565968 0 8985500 -0.0065565969 -0.0065565969 -1.2813694e-07 -6.8887967e-07 1.2553387e-07 1.7893497e-07 -0.0065565969 0 8985600 -0.0065565969 -0.0065565969 -1.2539736e-07 -6.7425391e-07 1.2284113e-07 1.7522072e-07 -0.0065565969 0 8985700 -0.006556597 -0.006556597 -1.2273065e-07 -6.6000097e-07 1.2021652e-07 1.7159251e-07 -0.006556597 0 8985800 -0.0065565971 -0.0065565971 -1.2013458e-07 -6.461103e-07 1.1765819e-07 1.6804837e-07 -0.0065565971 0 8985900 -0.0065565971 -0.0065565971 -1.1760699e-07 -6.325717e-07 1.1516431e-07 1.6458642e-07 -0.0065565971 0 8986000 -0.0065565972 -0.0065565972 -1.1514581e-07 -6.1937528e-07 1.1273311e-07 1.6120474e-07 -0.0065565972 0 8986100 -0.0065565973 -0.0065565973 -1.1274902e-07 -6.0651144e-07 1.1036289e-07 1.5790149e-07 -0.0065565973 0 8986200 -0.0065565973 -0.0065565973 -1.1041468e-07 -5.9397085e-07 1.0805196e-07 1.5467484e-07 -0.0065565973 0 8986300 -0.0065565974 -0.0065565974 -1.0814092e-07 -5.8174448e-07 1.0579871e-07 1.5152301e-07 -0.0065565974 0 8986400 -0.0065565975 -0.0065565975 -1.0592592e-07 -5.6982353e-07 1.0360156e-07 1.4844422e-07 -0.0065565975 0 8986500 -0.0065565975 -0.0065565975 -1.0376791e-07 -5.5819952e-07 1.0145898e-07 1.454368e-07 -0.0065565975 0 8986600 -0.0065565976 -0.0065565976 -1.0166522e-07 -5.4686415e-07 9.9369487e-08 1.42499e-07 -0.0065565976 0 8986700 -0.0065565976 -0.0065565976 -9.9616207e-08 -5.3580945e-07 9.7331625e-08 1.396292e-07 -0.0065565976 0 8986800 -0.0065565977 -0.0065565977 -9.7619284e-08 -5.250276e-07 9.5343983e-08 1.3682576e-07 -0.0065565977 0 8986900 -0.0065565977 -0.0065565977 -9.5672916e-08 -5.1451107e-07 9.3405211e-08 1.3408711e-07 -0.0065565977 0 8987000 -0.0065565978 -0.0065565978 -9.3775627e-08 -5.0425251e-07 9.1513966e-08 1.3141166e-07 -0.0065565978 0 8987100 -0.0065565978 -0.0065565978 -9.1925979e-08 -4.9424483e-07 8.9668973e-08 1.2879792e-07 -0.0065565978 0 8987200 -0.0065565979 -0.0065565979 -9.01226e-08 -4.8448113e-07 8.7868961e-08 1.2624437e-07 -0.0065565979 0 8987300 -0.0065565979 -0.0065565979 -8.8364148e-08 -4.749547e-07 8.6112708e-08 1.2374955e-07 -0.0065565979 0 8987400 -0.006556598 -0.006556598 -8.6649306e-08 -4.6565903e-07 8.439906e-08 1.2131205e-07 -0.006556598 0 8987500 -0.006556598 -0.006556598 -8.4976841e-08 -4.5658783e-07 8.2726841e-08 1.1893046e-07 -0.006556598 0 8987600 -0.0065565981 -0.0065565981 -8.3345527e-08 -4.4773496e-07 8.1094939e-08 1.1660343e-07 -0.0065565981 0 8987700 -0.0065565981 -0.0065565981 -8.1754195e-08 -4.3909447e-07 7.9502269e-08 1.1432962e-07 -0.0065565981 0 8987800 -0.0065565982 -0.0065565982 -8.0201696e-08 -4.3066058e-07 7.7947783e-08 1.1210771e-07 -0.0065565982 0 8987900 -0.0065565982 -0.0065565982 -7.868694e-08 -4.2242772e-07 7.6430444e-08 1.0993645e-07 -0.0065565982 0 8988000 -0.0065565983 -0.0065565983 -7.7208856e-08 -4.1439042e-07 7.4949262e-08 1.0781459e-07 -0.0065565983 0 8988100 -0.0065565983 -0.0065565983 -7.5766409e-08 -4.065434e-07 7.3503268e-08 1.0574091e-07 -0.0065565983 0 8988200 -0.0065565984 -0.0065565984 -7.4358595e-08 -3.9888153e-07 7.2091525e-08 1.0371422e-07 -0.0065565984 0 8988300 -0.0065565984 -0.0065565984 -7.2984451e-08 -3.9139985e-07 7.0713112e-08 1.0173338e-07 -0.0065565984 0 8988400 -0.0065565984 -0.0065565984 -7.1643038e-08 -3.840935e-07 6.9367142e-08 9.9797242e-08 -0.0065565984 0 8988500 -0.0065565985 -0.0065565985 -7.033344e-08 -3.769578e-07 6.8052758e-08 9.7904717e-08 -0.0065565985 0 8988600 -0.0065565985 -0.0065565985 -6.9054782e-08 -3.6998818e-07 6.6769116e-08 9.6054717e-08 -0.0065565985 0 8988700 -0.0065565986 -0.0065565986 -6.7806207e-08 -3.6318023e-07 6.5515404e-08 9.4246208e-08 -0.0065565986 0 8988800 -0.0065565986 -0.0065565986 -6.6586891e-08 -3.5652964e-07 6.4290826e-08 9.247814e-08 -0.0065565986 0 8988900 -0.0065565986 -0.0065565986 -6.5396028e-08 -3.5003223e-07 6.3094618e-08 9.074953e-08 -0.0065565986 0 8989000 -0.0065565987 -0.0065565987 -6.4232828e-08 -3.4368394e-07 6.1926041e-08 8.9059416e-08 -0.0065565987 0 8989041 -0.0065565987 -0.0065565987 -6.3763748e-08 -3.4112334e-07 6.1454728e-08 8.837737e-08 -0.0065565987 0 Loop time of 43.7896 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655657600548 -0.00655659868244 -0.0065565986828 Force two-norm initial, final = 1.53262e-05 6.04217e-07 Force max component initial, final = 1.40118e-05 1.08099e-07 Final line search alpha, max atom move = 1 1.08099e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.526 | 39.526 | 39.526 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97047 | 0.97047 | 0.97047 | 0.0 | 2.22 Output | 0.0034389 | 0.0034389 | 0.0034389 | 0.0 | 0.01 Modify | 0.051639 | 0.051639 | 0.051639 | 0.0 | 0.12 Other | | 3.239 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8989041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8989041 -0.0065583857 -0.0065583857 -0.0025047121 0.0021930532 -0.0022601454 -0.0074470442 -0.0065583857 0 8989100 -0.0065583897 -0.0065583897 -1.5432858e-06 8.8229362e-05 -4.1461262e-05 -5.1397957e-05 -0.0065583897 0 8989200 -0.0065583917 -0.0065583917 -1.0034674e-06 -4.10897e-06 4.7426506e-07 6.2430267e-07 -0.0065583917 0 8989300 -0.0065583936 -0.0065583936 -9.7308492e-07 -4.2001963e-06 6.3931603e-07 6.416255e-07 -0.0065583936 0 8989400 -0.0065583954 -0.0065583954 -9.4371764e-07 -4.0972876e-06 6.2580142e-07 6.4033325e-07 -0.0065583954 0 8989500 -0.0065583971 -0.0065583971 -9.1547145e-07 -3.9966992e-06 6.120267e-07 6.3825816e-07 -0.0065583971 0 8989600 -0.0065583987 -0.0065583987 -8.882959e-07 -3.89888e-06 5.9852817e-07 6.354641e-07 -0.0065583987 0 8989700 -0.0065584003 -0.0065584003 -8.6214269e-07 -3.8037522e-06 5.8530582e-07 6.3201834e-07 -0.0065584003 0 8989800 -0.0065584018 -0.0065584018 -8.3696604e-07 -3.711239e-06 5.7235766e-07 6.2798326e-07 -0.0065584018 0 8989900 -0.0065584032 -0.0065584032 -8.1272247e-07 -3.6212656e-06 5.5968143e-07 6.2341678e-07 -0.0065584032 0 8990000 -0.0065584045 -0.0065584045 -7.8937075e-07 -3.5337594e-06 5.4727457e-07 6.1837258e-07 -0.0065584045 0 8990100 -0.0065584058 -0.0065584058 -7.6687176e-07 -3.4486499e-06 5.3513425e-07 6.1290039e-07 -0.0065584058 0 8990200 -0.0065584071 -0.0065584071 -7.4518833e-07 -3.3658686e-06 5.2325742e-07 6.0704623e-07 -0.0065584071 0 8990300 -0.0065584082 -0.0065584082 -7.2428517e-07 -3.2853491e-06 5.1164083e-07 6.0085273e-07 -0.0065584082 0 8990400 -0.0065584094 -0.0065584094 -7.0412876e-07 -3.2070266e-06 5.0028103e-07 5.9435931e-07 -0.0065584094 0 8990500 -0.0065584104 -0.0065584104 -6.8468723e-07 -3.1308385e-06 4.8917445e-07 5.8760241e-07 -0.0065584104 0 8990600 -0.0065584115 -0.0065584115 -6.659303e-07 -3.0567239e-06 4.7831735e-07 5.8061566e-07 -0.0065584115 0 8990700 -0.0065584125 -0.0065584125 -6.4782913e-07 -2.9846235e-06 4.6770592e-07 5.7343017e-07 -0.0065584125 0 8990800 -0.0065584134 -0.0065584134 -6.3035636e-07 -2.9144798e-06 4.573362e-07 5.6607455e-07 -0.0065584134 0 8990900 -0.0065584143 -0.0065584143 -6.134859e-07 -2.8462371e-06 4.4720419e-07 5.5857524e-07 -0.0065584143 0 8991000 -0.0065584152 -0.0065584152 -5.9719293e-07 -2.7798411e-06 4.3730579e-07 5.5095654e-07 -0.0065584152 0 8991100 -0.006558416 -0.006558416 -5.8145381e-07 -2.7152392e-06 4.2763688e-07 5.4324085e-07 -0.006558416 0 8991200 -0.0065584168 -0.0065584168 -5.6624606e-07 -2.6523802e-06 4.181933e-07 5.3544867e-07 -0.0065584168 0 8991300 -0.0065584176 -0.0065584176 -5.5154822e-07 -2.5912144e-06 4.0897081e-07 5.2759892e-07 -0.0065584176 0 8991400 -0.0065584184 -0.0065584184 -5.3733986e-07 -2.5316937e-06 3.9996521e-07 5.1970887e-07 -0.0065584184 0 8991500 -0.0065584191 -0.0065584191 -5.2360149e-07 -2.4737711e-06 3.9117226e-07 5.1179437e-07 -0.0065584191 0 8991600 -0.0065584198 -0.0065584198 -5.1031454e-07 -2.4174013e-06 3.8258774e-07 5.038699e-07 -0.0065584198 0 8991700 -0.0065584204 -0.0065584204 -4.9746128e-07 -2.36254e-06 3.7420744e-07 4.9594869e-07 -0.0065584204 0 8991800 -0.0065584211 -0.0065584211 -4.850248e-07 -2.3091443e-06 3.6602712e-07 4.8804277e-07 -0.0065584211 0 8991900 -0.0065584217 -0.0065584217 -4.7298896e-07 -2.2571726e-06 3.5804261e-07 4.8016312e-07 -0.0065584217 0 8992000 -0.0065584223 -0.0065584223 -4.6133834e-07 -2.2065845e-06 3.5024975e-07 4.7231967e-07 -0.0065584223 0 8992100 -0.0065584228 -0.0065584228 -4.5005823e-07 -2.1573406e-06 3.4264442e-07 4.6452144e-07 -0.0065584228 0 8992200 -0.0065584234 -0.0065584234 -4.3913455e-07 -2.1094028e-06 3.3522251e-07 4.5677659e-07 -0.0065584234 0 8992300 -0.0065584239 -0.0065584239 -4.2855387e-07 -2.062734e-06 3.2797999e-07 4.4909243e-07 -0.0065584239 0 8992400 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1.477007e-07 -0.0065584393 0 8998800 -0.0065584394 -0.0065584394 -1.2143378e-07 -6.0487786e-07 9.5164301e-08 1.4541222e-07 -0.0065584394 0 8998900 -0.0065584395 -0.0065584395 -1.1960475e-07 -5.9565637e-07 9.3671306e-08 1.4317081e-07 -0.0065584395 0 8999000 -0.0065584396 -0.0065584396 -1.1781606e-07 -5.8663439e-07 9.2210829e-08 1.4097539e-07 -0.0065584396 0 8999041 -0.0065584397 -0.0065584397 -1.1709409e-07 -5.8299185e-07 9.1621245e-08 1.4008833e-07 -0.0065584397 0 Loop time of 43.6601 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655838567307 -0.00655843965888 -0.00655843965996 Force two-norm initial, final = 2.1853e-05 1.04053e-06 Force max component initial, final = 1.96768e-05 2.52145e-07 Final line search alpha, max atom move = 1 2.52145e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.386 | 39.386 | 39.386 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97736 | 0.97736 | 0.97736 | 0.0 | 2.24 Output | 0.0033786 | 0.0033786 | 0.0033786 | 0.0 | 0.01 Modify | 0.010728 | 0.010728 | 0.010728 | 0.0 | 0.02 Other | | 3.282 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8999041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8999041 -0.0065604939 -0.0065604939 -0.002846291 0.0028970608 -0.0024480777 -0.0089878561 -0.0065604939 0 8999100 -0.0065605001 -0.0065605001 -1.8660066e-06 0.00010842337 -4.888073e-05 -6.5140664e-05 -0.0065605001 0 8999200 -0.0065605033 -0.0065605033 -1.2508239e-06 -4.4284611e-06 3.0056478e-07 3.7542465e-07 -0.0065605033 0 8999300 -0.0065605063 -0.0065605063 -1.2130049e-06 -4.5581854e-06 5.0591307e-07 4.1325771e-07 -0.0065605063 0 8999400 -0.0065605092 -0.0065605092 -1.1765187e-06 -4.45167e-06 4.971021e-07 4.2501188e-07 -0.0065605092 0 8999500 -0.006560512 -0.006560512 -1.1414614e-06 -4.3473769e-06 4.8774495e-07 4.3524773e-07 -0.006560512 0 8999600 -0.0065605147 -0.0065605147 -1.1077669e-06 -4.245867e-06 4.7849212e-07 4.440741e-07 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9008800 -0.006560589 -0.006560589 -1.6821954e-07 -7.4044212e-07 8.6900092e-08 1.488834e-07 -0.006560589 0 9008900 -0.0065605893 -0.0065605893 -1.6593734e-07 -7.3011825e-07 8.561766e-08 1.4668857e-07 -0.0065605893 0 9009000 -0.0065605895 -0.0065605895 -1.6370358e-07 -7.2000974e-07 8.4362345e-08 1.4453665e-07 -0.0065605895 0 9009041 -0.0065605896 -0.0065605896 -1.6280145e-07 -7.1592625e-07 8.3855339e-08 1.4366656e-07 -0.0065605896 0 Loop time of 43.7878 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656049394528 -0.00656058963311 -0.00656058963562 Force two-norm initial, final = 2.64199e-05 1.58515e-06 Force max component initial, final = 2.37438e-05 3.91351e-07 Final line search alpha, max atom move = 1 3.91351e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.231 | 1.231 | 1.231 | 0.0 | 2.81 Output | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.05 Modify | 0.047371 | 0.047371 | 0.047371 | 0.0 | 0.11 Other | | 3.326 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9009041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009041 -0.0065627782 -0.0065627782 -0.0029881712 0.0038366706 -0.0028973492 -0.0099038351 -0.0065627782 0 9009100 -0.0065627863 -0.0065627863 -2.0037465e-06 0.00013559399 -6.6905586e-05 -7.4699641e-05 -0.0065627863 0 9009200 -0.0065627906 -0.0065627906 -1.3685407e-06 -3.9578547e-06 -1.4241292e-07 -5.3543419e-09 -0.0065627906 0 9009300 -0.0065627947 -0.0065627947 -1.3273038e-06 -4.1654751e-06 1.3209902e-07 5.146459e-08 -0.0065627947 0 9009400 -0.0065627986 -0.0065627986 -1.2875501e-06 -4.0715979e-06 1.326865e-07 7.6261022e-08 -0.0065627986 0 9009500 -0.0065628023 -0.0065628023 -1.2493843e-06 -3.9793929e-06 1.3229009e-07 9.8949798e-08 -0.0065628023 0 9009600 -0.0065628059 -0.0065628059 -1.2127317e-06 -3.889607e-06 1.3173931e-07 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-0.0065629158 0 9018800 -0.0065629162 -0.0065629162 -2.0132028e-07 -7.3686868e-07 2.817201e-08 1.0473582e-07 -0.0065629162 0 9018900 -0.0065629167 -0.0065629167 -1.9882682e-07 -7.2723677e-07 2.7701716e-08 1.0305459e-07 -0.0065629167 0 9019000 -0.0065629171 -0.0065629171 -1.9638454e-07 -7.178003e-07 2.724145e-08 1.0140524e-07 -0.0065629171 0 9019041 -0.0065629173 -0.0065629173 -1.9539766e-07 -7.1398671e-07 2.7055602e-08 1.0073812e-07 -0.0065629173 0 Loop time of 43.8132 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006562778245 -0.00656291728262 -0.00656291728704 Force two-norm initial, final = 2.98387e-05 2.10176e-06 Force max component initial, final = 2.61582e-05 5.10296e-07 Final line search alpha, max atom move = 1 5.10296e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.662 | 39.662 | 39.662 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94534 | 0.94534 | 0.94534 | 0.0 | 2.16 Output | 0.019753 | 0.019753 | 0.019753 | 0.0 | 0.05 Modify | 0.092412 | 0.092412 | 0.092412 | 0.0 | 0.21 Other | | 3.094 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9019041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9019041 -0.0065652795 -0.0065652795 -0.003198375 0.003886349 -0.0033549877 -0.010126486 -0.0065652795 0 9019100 -0.0065652883 -0.0065652883 -2.0173967e-06 0.00014605066 -7.5587868e-05 -7.6514977e-05 -0.0065652883 0 9019200 -0.0065652932 -0.0065652932 -1.342015e-06 -2.8873626e-06 -7.6433636e-07 -3.7434602e-07 -0.0065652932 0 9019300 -0.0065652979 -0.0065652979 -1.301801e-06 -3.146149e-06 -4.5412479e-07 -3.0512925e-07 -0.0065652979 0 9019400 -0.0065653024 -0.0065653024 -1.263093e-06 -3.076873e-06 -4.4070473e-07 -2.7170143e-07 -0.0065653024 0 9019500 -0.0065653068 -0.0065653068 -1.2259586e-06 -3.0085691e-06 -4.2864496e-07 -2.4066163e-07 -0.0065653068 0 9019600 -0.006565311 -0.006565311 -1.1903222e-06 -2.9420679e-06 -4.1704817e-07 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-0.0065654496 0 9028700 -0.0065654503 -0.0065654503 -2.1892542e-07 -6.0298838e-07 -8.3972532e-08 3.0184635e-08 -0.0065654503 0 9028800 -0.0065654509 -0.0065654509 -2.1643845e-07 -5.9550012e-07 -8.304801e-08 2.9232771e-08 -0.0065654509 0 9028900 -0.0065654516 -0.0065654516 -2.1400102e-07 -5.8816092e-07 -8.2141315e-08 2.8299158e-08 -0.0065654516 0 9029000 -0.0065654522 -0.0065654522 -2.1161185e-07 -5.8096716e-07 -8.1252008e-08 2.7383624e-08 -0.0065654522 0 9029041 -0.0065654525 -0.0065654525 -2.1064593e-07 -5.7805893e-07 -8.0892317e-08 2.7013456e-08 -0.0065654525 0 Loop time of 43.7401 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656527949648 -0.00656545250428 -0.00656545251069 Force two-norm initial, final = 3.08248e-05 2.53076e-06 Force max component initial, final = 2.67404e-05 5.99679e-07 Final line search alpha, max atom move = 1 5.99679e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.115 | 39.115 | 39.115 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2963 | 1.2963 | 1.2963 | 0.0 | 2.96 Output | 0.0034173 | 0.0034173 | 0.0034173 | 0.0 | 0.01 Modify | 0.051582 | 0.051582 | 0.051582 | 0.0 | 0.12 Other | | 3.274 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9029041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9029041 -0.0065676195 -0.0065676195 -0.0028889672 0.0043572507 -0.0038579377 -0.0091662147 -0.0065676195 0 9029100 -0.0065676278 -0.0065676278 -1.7260484e-06 0.00016075734 -9.50795e-05 -7.0855983e-05 -0.0065676278 0 9029200 -0.0065676324 -0.0065676324 -1.1218398e-06 -1.3089513e-06 -1.5039777e-06 -5.5259044e-07 -0.0065676324 0 9029300 -0.0065676368 -0.0065676368 -1.0891675e-06 -1.6461314e-06 -1.1366683e-06 -4.8470277e-07 -0.0065676368 0 9029400 -0.0065676411 -0.0065676411 -1.0577306e-06 -1.6104204e-06 -1.1095799e-06 -4.5319158e-07 -0.0065676411 0 9029500 -0.0065676452 -0.0065676452 -1.0275805e-06 -1.5747292e-06 -1.0842568e-06 -4.2375557e-07 -0.0065676452 0 9029600 -0.0065676492 -0.0065676492 -9.9865499e-07 -1.5400289e-06 -1.0596863e-06 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-2.1085577e-07 -3.4332303e-07 -2.3627018e-07 -5.2974106e-08 -0.0065677946 0 9038700 -0.0065677954 -0.0065677954 -2.087162e-07 -3.3936544e-07 -2.3359494e-07 -5.3188219e-08 -0.0065677954 0 9038800 -0.0065677962 -0.0065677962 -2.0661743e-07 -3.3548476e-07 -2.3097144e-07 -5.3396075e-08 -0.0065677962 0 9038900 -0.006567797 -0.006567797 -2.0455842e-07 -3.3167915e-07 -2.2839846e-07 -5.3597641e-08 -0.006567797 0 9039000 -0.0065677978 -0.0065677978 -2.0253812e-07 -3.2794679e-07 -2.2587474e-07 -5.3792828e-08 -0.0065677978 0 9039041 -0.0065677981 -0.0065677981 -2.0172076e-07 -3.2643728e-07 -2.2485398e-07 -5.3871e-08 -0.0065677981 0 Loop time of 43.7304 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656761948187 -0.00656779806189 -0.00656779806961 Force two-norm initial, final = 2.94857e-05 2.77746e-06 Force max component initial, final = 2.41991e-05 6.36509e-07 Final line search alpha, max atom move = 1 6.36509e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.248 | 39.248 | 39.248 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2305 | 1.2305 | 1.2305 | 0.0 | 2.81 Output | 0.0034618 | 0.0034618 | 0.0034618 | 0.0 | 0.01 Modify | 0.047495 | 0.047495 | 0.047495 | 0.0 | 0.11 Other | | 3.201 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9039041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9039041 -0.0065694362 -0.0065694362 -0.0021411358 0.0042356268 -0.0038199708 -0.0068390634 -0.0065694362 0 9039100 -0.0065694421 -0.0065694421 -1.2104929e-06 0.00015213131 -0.00010132395 -5.443884e-05 -0.0065694421 0 9039200 -0.0065694454 -0.0065694454 -7.540842e-07 1.3324611e-07 -1.9528136e-06 -4.4268511e-07 -0.0065694454 0 9039300 -0.0065694485 -0.0065694485 -7.3395619e-07 -2.2618483e-07 -1.5834108e-06 -3.9227298e-07 -0.0065694485 0 9039400 -0.0065694515 -0.0065694515 -7.1459887e-07 -2.2148129e-07 -1.5486847e-06 -3.7363063e-07 -0.0065694515 0 9039500 -0.0065694545 -0.0065694545 -6.9601801e-07 -2.1601985e-07 -1.5158286e-06 -3.5620562e-07 -0.0065694545 0 9039600 -0.0065694574 -0.0065694574 -6.7817623e-07 -2.1076972e-07 -1.4838618e-06 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1.80516e-05 6.00963e-07 Final line search alpha, max atom move = 1 6.00963e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.987 | 38.987 | 38.987 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95795 | 0.95795 | 0.95795 | 0.0 | 2.20 Output | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.05 Modify | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.07 Other | | 3.53 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9049041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9049041 -0.0065702966 -0.0065702966 -0.00089093574 0.0040530063 -0.0037389265 -0.002986887 -0.0065702966 0 9049100 -0.0065702997 -0.0065702997 -5.534471e-07 0.00013419467 -0.00010990784 -2.5947173e-05 -0.0065702997 0 9049200 -0.0065703011 -0.0065703011 -3.4481542e-07 7.6938226e-07 -1.6330718e-06 -1.7075676e-07 -0.0065703011 0 9049300 -0.0065703025 -0.0065703025 -3.3815433e-07 4.1731774e-07 -1.2845536e-06 -1.4722717e-07 -0.0065703025 0 9049400 -0.0065703039 -0.0065703039 -3.3174108e-07 4.0819034e-07 -1.2590313e-06 -1.4438224e-07 -0.0065703039 0 9049500 -0.0065703052 -0.0065703052 -3.2554906e-07 4.0018447e-07 -1.235048e-06 -1.4178366e-07 -0.0065703052 0 9049600 -0.0065703065 -0.0065703065 -3.1956843e-07 3.9236769e-07 -1.2116883e-06 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-0.006570382 0 9058700 -0.0065703826 -0.0065703826 -1.2226662e-07 1.0104281e-07 -3.6169344e-07 -1.0614923e-07 -0.0065703826 0 9058800 -0.0065703832 -0.0065703832 -1.2151495e-07 1.0002569e-07 -3.5862779e-07 -1.0594276e-07 -0.0065703832 0 9058900 -0.0065703838 -0.0065703838 -1.2077396e-07 9.9027255e-08 -3.5561469e-07 -1.0573445e-07 -0.0065703838 0 9059000 -0.0065703844 -0.0065703844 -1.2004339e-07 9.8047076e-08 -3.526529e-07 -1.0552435e-07 -0.0065703844 0 9059041 -0.0065703847 -0.0065703847 -1.1974682e-07 9.765037e-08 -3.5145312e-07 -1.054377e-07 -0.0065703847 0 Loop time of 43.4867 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657029660068 -0.00657038468818 -0.00657038469415 Force two-norm initial, final = 1.69802e-05 2.44317e-06 Force max component initial, final = 1.06962e-05 4.75325e-07 Final line search alpha, max atom move = 1 4.75325e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.961 | 38.961 | 38.961 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2147 | 1.2147 | 1.2147 | 0.0 | 2.79 Output | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.05 Modify | 0.010939 | 0.010939 | 0.010939 | 0.0 | 0.03 Other | | 3.276 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9059041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9059041 -0.006569828 -0.006569828 0.00078503685 0.0035174387 -0.0034088124 0.0022464843 -0.006569828 0 9059100 -0.0065698299 -0.0065698299 9.3801024e-08 9.8591824e-05 -0.00011181635 1.3505925e-05 -0.0065698299 0 9059200 -0.0065698305 -0.0065698305 -3.9244973e-08 7.225285e-08 5.3630162e-08 -2.4361793e-07 -0.0065698305 0 9059300 -0.0065698311 -0.0065698311 -3.9896951e-08 -2.056758e-07 3.2106829e-07 -2.3508334e-07 -0.0065698311 0 9059400 -0.0065698317 -0.0065698317 -4.0601937e-08 -1.9765186e-07 3.0561061e-07 -2.2976456e-07 -0.0065698317 0 9059500 -0.0065698322 -0.0065698322 -4.1300714e-08 -1.8912664e-07 2.8990718e-07 -2.2468268e-07 -0.0065698322 0 9059600 -0.0065698328 -0.0065698328 -4.199194e-08 -1.8087783e-07 2.7470199e-07 -2.1979998e-07 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-0.0065698709 -0.0065698709 -6.0777433e-08 5.1820489e-08 -1.5259509e-07 -8.1557697e-08 -0.0065698709 0 9068800 -0.0065698713 -0.0065698713 -6.0706533e-08 5.2160686e-08 -1.5312059e-07 -8.1159698e-08 -0.0065698713 0 9068900 -0.0065698716 -0.0065698716 -6.0633692e-08 5.2486763e-08 -1.5361937e-07 -8.0768465e-08 -0.0065698716 0 9069000 -0.006569872 -0.006569872 -6.0558988e-08 5.2799127e-08 -1.5409227e-07 -8.0383824e-08 -0.006569872 0 9069041 -0.0065698721 -0.0065698721 -6.0527844e-08 5.2923325e-08 -1.5427887e-07 -8.0227993e-08 -0.0065698721 0 Loop time of 43.5766 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656982795503 -0.00656987212013 -0.00656987212364 Force two-norm initial, final = 1.44265e-05 1.87445e-06 Force max component initial, final = 9.28215e-06 3.49669e-07 Final line search alpha, max atom move = 1 3.49669e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.891 | 38.891 | 38.891 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1414 | 1.1414 | 1.1414 | 0.0 | 2.62 Output | 0.04429 | 0.04429 | 0.04429 | 0.0 | 0.10 Modify | 0.088301 | 0.088301 | 0.088301 | 0.0 | 0.20 Other | | 3.412 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9069041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9069041 -0.0065678445 -0.0065678445 0.0027007627 0.0026323967 -0.0028504921 0.0083203836 -0.0065678445 0 9069100 -0.0065678497 -0.0065678497 6.3839172e-07 4.8516613e-05 -0.00010536459 5.8763157e-05 -0.0065678497 0 9069200 -0.0065678521 -0.0065678521 8.1246825e-08 -1.6429781e-06 3.3201671e-06 -1.4334485e-06 -0.0065678521 0 9069300 -0.0065678544 -0.0065678544 8.552494e-08 -1.7856692e-06 3.4370601e-06 -1.3948161e-06 -0.0065678544 0 9069400 -0.0065678566 -0.0065678566 8.9184694e-08 -1.7313961e-06 3.3378655e-06 -1.3389153e-06 -0.0065678566 0 9069500 -0.0065678586 -0.0065678586 9.2322523e-08 -1.6784724e-06 3.2412375e-06 -1.2857975e-06 -0.0065678586 0 9069600 -0.0065678606 -0.0065678606 9.4981343e-08 -1.6273897e-06 3.1476268e-06 -1.2352931e-06 -0.0065678606 0 9069700 -0.0065678625 -0.0065678625 9.7200805e-08 -1.5780762e-06 3.0569345e-06 -1.1872559e-06 -0.0065678625 0 9069800 -0.0065678642 -0.0065678642 9.901764e-08 -1.5304621e-06 2.9690634e-06 -1.1415484e-06 -0.0065678642 0 9069900 -0.0065678659 -0.0065678659 1.0046587e-07 -1.4844808e-06 2.8839201e-06 -1.0980417e-06 -0.0065678659 0 9070000 -0.0065678675 -0.0065678675 1.0157702e-07 -1.4400686e-06 2.801414e-06 -1.0566143e-06 -0.0065678675 0 9070100 -0.006567869 -0.006567869 1.0238031e-07 -1.3971647e-06 2.7214581e-06 -1.0171525e-06 -0.006567869 0 9070200 -0.0065678705 -0.0065678705 1.0290276e-07 -1.3557108e-06 2.6439681e-06 -9.7954899e-07 -0.0065678705 0 9070300 -0.0065678719 -0.0065678719 1.0316942e-07 -1.3156514e-06 2.5688628e-06 -9.4370309e-07 -0.0065678719 0 9070400 -0.0065678732 -0.0065678732 1.0320344e-07 -1.2769333e-06 2.4960637e-06 -9.0952005e-07 -0.0065678732 0 9070500 -0.0065678745 -0.0065678745 1.0302625e-07 -1.2395056e-06 2.4254952e-06 -8.7691076e-07 -0.0065678745 0 9070600 -0.0065678757 -0.0065678757 1.0265766e-07 -1.2033197e-06 2.357084e-06 -8.4579134e-07 -0.0065678757 0 9070700 -0.0065678768 -0.0065678768 1.0211599e-07 -1.1683289e-06 2.2907597e-06 -8.1608288e-07 -0.0065678768 0 9070800 -0.0065678779 -0.0065678779 1.0141818e-07 -1.1344886e-06 2.2264541e-06 -7.8771105e-07 -0.0065678779 0 9070900 -0.006567879 -0.006567879 1.0057983e-07 -1.101756e-06 2.1641014e-06 -7.6060588e-07 -0.006567879 0 9071000 -0.00656788 -0.00656788 9.9615406e-08 -1.0700904e-06 2.103638e-06 -7.3470144e-07 -0.00656788 0 9071100 -0.006567881 -0.006567881 9.8538212e-08 -1.0394523e-06 2.0450025e-06 -7.0993563e-07 -0.006567881 0 9071200 -0.0065678819 -0.0065678819 9.7360537e-08 -1.0098042e-06 1.9881357e-06 -6.8624991e-07 -0.0065678819 0 9071300 -0.0065678828 -0.0065678828 9.6093696e-08 -9.8111015e-07 1.9329803e-06 -6.635891e-07 -0.0065678828 0 9071400 -0.0065678837 -0.0065678837 9.4748116e-08 -9.5333549e-07 1.879481e-06 -6.419012e-07 -0.0065678837 0 9071500 -0.0065678845 -0.0065678845 9.3333424e-08 -9.2644709e-07 1.8275844e-06 -6.2113708e-07 -0.0065678845 0 9071600 -0.0065678853 -0.0065678853 9.1858439e-08 -9.0041313e-07 1.7772389e-06 -6.0125046e-07 -0.0065678853 0 9071700 -0.0065678861 -0.0065678861 9.0331287e-08 -8.752031e-07 1.7283946e-06 -5.8219762e-07 -0.0065678861 0 9071800 -0.0065678868 -0.0065678868 8.8759431e-08 -8.5078771e-07 1.6810033e-06 -5.6393733e-07 -0.0065678868 0 9071900 -0.0065678875 -0.0065678875 8.7149726e-08 -8.2713881e-07 1.6350186e-06 -5.4643059e-07 -0.0065678875 0 9072000 -0.0065678882 -0.0065678882 8.5508452e-08 -8.0422939e-07 1.5903954e-06 -5.2964064e-07 -0.0065678882 0 9072100 -0.0065678889 -0.0065678889 8.3841359e-08 -7.820335e-07 1.5470903e-06 -5.1353268e-07 -0.0065678889 0 9072200 -0.0065678895 -0.0065678895 8.2153724e-08 -7.6052623e-07 1.5050613e-06 -4.9807385e-07 -0.0065678895 0 9072300 -0.0065678901 -0.0065678901 8.0450353e-08 -7.3968362e-07 1.4642678e-06 -4.8323309e-07 -0.0065678901 0 9072400 -0.0065678907 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6.3347856e-08 -5.6315998e-07 1.1162741e-06 -3.6307054e-07 -0.0065678953 0 9073400 -0.0065678958 -0.0065678958 6.1689096e-08 -5.4828712e-07 1.0867505e-06 -3.5339608e-07 -0.0065678958 0 9073500 -0.0065678962 -0.0065678962 6.0047199e-08 -5.3385376e-07 1.0580692e-06 -3.4407382e-07 -0.0065678962 0 9073600 -0.0065678966 -0.0065678966 5.8423442e-08 -5.1984534e-07 1.030204e-06 -3.3508834e-07 -0.0065678966 0 9073700 -0.006567897 -0.006567897 5.6818925e-08 -5.0624787e-07 1.0031297e-06 -3.2642501e-07 -0.006567897 0 9073800 -0.0065678974 -0.0065678974 5.523462e-08 -4.9304789e-07 9.768217e-07 -3.1806995e-07 -0.0065678974 0 9073900 -0.0065678978 -0.0065678978 5.3671386e-08 -4.8023239e-07 9.5125648e-07 -3.1000994e-07 -0.0065678978 0 9074000 -0.0065678982 -0.0065678982 5.2129937e-08 -4.6778885e-07 9.264111e-07 -3.0223244e-07 -0.0065678982 0 9074100 -0.0065678986 -0.0065678986 5.0610916e-08 -4.5570517e-07 9.0226344e-07 -2.9472553e-07 -0.0065678986 0 9074200 -0.0065678989 -0.0065678989 4.9114833e-08 -4.4396973e-07 8.7879207e-07 -2.8747784e-07 -0.0065678989 0 9074300 -0.0065678993 -0.0065678993 4.7642127e-08 -4.3257131e-07 8.5597628e-07 -2.804786e-07 -0.0065678993 0 9074400 -0.0065678996 -0.0065678996 4.6193162e-08 -4.2149905e-07 8.3379605e-07 -2.7371752e-07 -0.0065678996 0 9074500 -0.0065679 -0.0065679 4.4768199e-08 -4.1074252e-07 8.1223197e-07 -2.6718485e-07 -0.0065679 0 9074600 -0.0065679003 -0.0065679003 4.3367462e-08 -4.0029165e-07 7.9126528e-07 -2.6087124e-07 -0.0065679003 0 9074700 -0.0065679007 -0.0065679007 4.1991096e-08 -3.901367e-07 7.7087784e-07 -2.5476784e-07 -0.0065679007 0 9074800 -0.006567901 -0.006567901 4.0639193e-08 -3.8026829e-07 7.5105207e-07 -2.488662e-07 -0.006567901 0 9074900 -0.0065679013 -0.0065679013 3.9311781e-08 -3.7067737e-07 7.3177097e-07 -2.4315826e-07 -0.0065679013 0 9075000 -0.0065679016 -0.0065679016 3.8008863e-08 -3.6135518e-07 7.130181e-07 -2.3763633e-07 -0.0065679016 0 9075100 -0.0065679019 -0.0065679019 3.6730381e-08 -3.5229331e-07 6.9477755e-07 -2.322931e-07 -0.0065679019 0 9075200 -0.0065679022 -0.0065679022 3.5476239e-08 -3.4348359e-07 6.7703387e-07 -2.2712156e-07 -0.0065679022 0 9075300 -0.0065679025 -0.0065679025 3.4246323e-08 -3.3491815e-07 6.5977217e-07 -2.2211505e-07 -0.0065679025 0 9075400 -0.0065679028 -0.0065679028 3.3040474e-08 -3.2658938e-07 6.4297801e-07 -2.1726721e-07 -0.0065679028 0 9075500 -0.0065679031 -0.0065679031 3.1858496e-08 -3.1848997e-07 6.2663741e-07 -2.1257195e-07 -0.0065679031 0 9075600 -0.0065679034 -0.0065679034 3.0700193e-08 -3.1061281e-07 6.1073684e-07 -2.0802345e-07 -0.0065679034 0 9075700 -0.0065679036 -0.0065679036 2.9565318e-08 -3.0295106e-07 5.952632e-07 -2.0361619e-07 -0.0065679036 0 9075800 -0.0065679039 -0.0065679039 2.8453639e-08 -2.9549808e-07 5.8020382e-07 -1.9934483e-07 -0.0065679039 0 9075900 -0.0065679042 -0.0065679042 2.7364866e-08 -2.8824749e-07 5.655464e-07 -1.9520432e-07 -0.0065679042 0 9076000 -0.0065679045 -0.0065679045 2.6298718e-08 -2.8119312e-07 5.5127906e-07 -1.9118979e-07 -0.0065679045 0 9076100 -0.0065679047 -0.0065679047 2.5254896e-08 -2.7432897e-07 5.3739029e-07 -1.8729663e-07 -0.0065679047 0 9076200 -0.006567905 -0.006567905 2.4233087e-08 -2.6764929e-07 5.2386892e-07 -1.8352037e-07 -0.006567905 0 9076300 -0.0065679052 -0.0065679052 2.3232981e-08 -2.6114847e-07 5.1070418e-07 -1.7985677e-07 -0.0065679052 0 9076400 -0.0065679055 -0.0065679055 2.2254238e-08 -2.5482114e-07 4.9788561e-07 -1.7630175e-07 -0.0065679055 0 9076500 -0.0065679057 -0.0065679057 2.1296518e-08 -2.4866207e-07 4.8540306e-07 -1.7285144e-07 -0.0065679057 0 9076600 -0.006567906 -0.006567906 2.0359485e-08 -2.4266621e-07 4.7324673e-07 -1.6950207e-07 -0.006567906 0 9076700 -0.0065679062 -0.0065679062 1.944279e-08 -2.3682867e-07 4.6140713e-07 -1.6625008e-07 -0.0065679062 0 9076800 -0.0065679065 -0.0065679065 1.8546084e-08 -2.3114474e-07 4.4987504e-07 -1.6309205e-07 -0.0065679065 0 9076900 -0.0065679067 -0.0065679067 1.7669014e-08 -2.2560986e-07 4.3864156e-07 -1.6002465e-07 -0.0065679067 0 9077000 -0.0065679069 -0.0065679069 1.6811227e-08 -2.2021958e-07 4.2769803e-07 -1.5704476e-07 -0.0065679069 0 9077100 -0.0065679072 -0.0065679072 1.5972351e-08 -2.1496968e-07 4.1703609e-07 -1.5414936e-07 -0.0065679072 0 9077200 -0.0065679074 -0.0065679074 1.5152046e-08 -2.0985597e-07 4.0664763e-07 -1.5133552e-07 -0.0065679074 0 9077300 -0.0065679076 -0.0065679076 1.4349948e-08 -2.0487447e-07 3.9652479e-07 -1.4860047e-07 -0.0065679076 0 9077400 -0.0065679079 -0.0065679079 1.356571e-08 -2.0002131e-07 3.8665996e-07 -1.4594152e-07 -0.0065679079 0 9077500 -0.0065679081 -0.0065679081 1.2798976e-08 -1.9529273e-07 3.7704576e-07 -1.433561e-07 -0.0065679081 0 9077600 -0.0065679083 -0.0065679083 1.2049391e-08 -1.906851e-07 3.6767504e-07 -1.4084177e-07 -0.0065679083 0 9077700 -0.0065679085 -0.0065679085 1.13166e-08 -1.8619494e-07 3.5854086e-07 -1.3839613e-07 -0.0065679085 0 9077800 -0.0065679087 -0.0065679087 1.0600279e-08 -1.8181879e-07 3.4963653e-07 -1.360169e-07 -0.0065679087 0 9077900 -0.0065679089 -0.0065679089 9.9000748e-09 -1.7755339e-07 3.409555e-07 -1.3370188e-07 -0.0065679089 0 9078000 -0.0065679092 -0.0065679092 9.2156444e-09 -1.7339556e-07 3.3249149e-07 -1.31449e-07 -0.0065679092 0 9078100 -0.0065679094 -0.0065679094 8.5466541e-09 -1.693422e-07 3.2423836e-07 -1.292562e-07 -0.0065679094 0 9078200 -0.0065679096 -0.0065679096 7.8927775e-09 -1.6539031e-07 3.161902e-07 -1.2712155e-07 -0.0065679096 0 9078300 -0.0065679098 -0.0065679098 7.2536962e-09 -1.6153701e-07 3.0834126e-07 -1.2504316e-07 -0.0065679098 0 9078400 -0.00656791 -0.00656791 6.6290761e-09 -1.5777949e-07 3.0068594e-07 -1.2301923e-07 -0.00656791 0 9078500 -0.0065679102 -0.0065679102 6.0186024e-09 -1.5411502e-07 2.9321885e-07 -1.2104802e-07 -0.0065679102 0 9078600 -0.0065679104 -0.0065679104 5.421977e-09 -1.5054098e-07 2.8593476e-07 -1.1912785e-07 -0.0065679104 0 9078700 -0.0065679106 -0.0065679106 4.8388789e-09 -1.470548e-07 2.7882857e-07 -1.1725713e-07 -0.0065679106 0 9078800 -0.0065679108 -0.0065679108 4.2690103e-09 -1.4365405e-07 2.7189537e-07 -1.1543429e-07 -0.0065679108 0 9078900 -0.006567911 -0.006567911 3.7120709e-09 -1.4033629e-07 2.6513035e-07 -1.1365785e-07 -0.006567911 0 9079000 -0.0065679112 -0.0065679112 3.1677884e-09 -1.3709921e-07 2.5852892e-07 -1.1192634e-07 -0.0065679112 0 9079041 -0.0065679113 -0.0065679113 2.9482164e-09 -1.357948e-07 2.5586854e-07 -1.1122909e-07 -0.0065679113 0 Loop time of 43.5843 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656784454355 -0.00656791128925 -0.00656791129122 Force two-norm initial, final = 2.47573e-05 1.4037e-06 Force max component initial, final = 2.19575e-05 2.56239e-07 Final line search alpha, max atom move = 1 2.56239e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.146 | 39.146 | 39.146 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0563 | 1.0563 | 1.0563 | 0.0 | 2.42 Output | 0.044148 | 0.044148 | 0.044148 | 0.0 | 0.10 Modify | 0.051772 | 0.051772 | 0.051772 | 0.0 | 0.12 Other | | 3.286 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9079041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079041 -0.0065644573 -0.0065644573 0.0045607545 0.0014964251 -0.0021496304 0.014335469 -0.0065644573 0 9079100 -0.0065644706 -0.0065644706 1.1165504e-06 -7.0039834e-06 -9.1321536e-05 0.00010167517 -0.0065644706 0 9079200 -0.006564478 -0.006564478 8.8692491e-08 -3.1285428e-06 7.6193464e-06 -4.2247261e-06 -0.006564478 0 9079300 -0.0065644851 -0.0065644851 1.0899239e-07 -3.1198107e-06 7.5330291e-06 -4.0862412e-06 -0.0065644851 0 9079400 -0.0065644917 -0.0065644917 1.2723912e-07 -3.0191935e-06 7.3139696e-06 -3.9130587e-06 -0.0065644917 0 9079500 -0.006564498 -0.006564498 1.4357493e-07 -2.9222512e-06 7.101922e-06 -3.748946e-06 -0.006564498 0 9079600 -0.006564504 -0.006564504 1.581525e-07 -2.8291069e-06 6.8969335e-06 -3.593369e-06 -0.006564504 0 9079700 -0.0065645096 -0.0065645096 1.7111294e-07 -2.7395865e-06 6.6987472e-06 -3.4458219e-06 -0.0065645096 0 9079800 -0.006564515 -0.006564515 1.825868e-07 -2.6535241e-06 6.5071157e-06 -3.3058312e-06 -0.006564515 0 9079900 -0.00656452 -0.00656452 1.9269485e-07 -2.5707626e-06 6.3218011e-06 -3.172954e-06 -0.00656452 0 9080000 -0.0065645248 -0.0065645248 2.015488e-07 -2.491153e-06 6.1425752e-06 -3.0467757e-06 -0.0065645248 0 9080100 -0.0065645294 -0.0065645294 2.0925197e-07 -2.4145545e-06 5.9692185e-06 -2.9269081e-06 -0.0065645294 0 9080200 -0.0065645337 -0.0065645337 2.1589987e-07 -2.3408332e-06 5.8015203e-06 -2.8129875e-06 -0.0065645337 0 9080300 -0.0065645379 -0.0065645379 2.2158084e-07 -2.2698623e-06 5.639278e-06 -2.7046732e-06 -0.0065645379 0 9080400 -0.0065645418 -0.0065645418 2.2637654e-07 -2.2015212e-06 5.4822967e-06 -2.6016459e-06 -0.0065645418 0 9080500 -0.0065645455 -0.0065645455 2.3036239e-07 -2.1356957e-06 5.3303893e-06 -2.5036064e-06 -0.0065645455 0 9080600 -0.0065645491 -0.0065645491 2.3360816e-07 -2.0722772e-06 5.1833757e-06 -2.410274e-06 -0.0065645491 0 9080700 -0.0065645524 -0.0065645524 2.3617825e-07 -2.0111625e-06 5.0410828e-06 -2.3213855e-06 -0.0065645524 0 9080800 -0.0065645557 -0.0065645557 2.3813216e-07 -1.9522537e-06 4.9033442e-06 -2.236694e-06 -0.0065645557 0 9080900 -0.0065645587 -0.0065645587 2.3952485e-07 -1.8954574e-06 4.7699996e-06 -2.1559677e-06 -0.0065645587 0 9081000 -0.0065645616 -0.0065645616 2.4040704e-07 -1.840685e-06 4.640895e-06 -2.0789889e-06 -0.0065645616 0 9081100 -0.0065645644 -0.0065645644 2.4082554e-07 -1.7878521e-06 4.5158821e-06 -2.0055535e-06 -0.0065645644 0 9081200 -0.0065645671 -0.0065645671 2.4082355e-07 -1.7368784e-06 4.3948183e-06 -1.9354693e-06 -0.0065645671 0 9081300 -0.0065645697 -0.0065645697 2.404409e-07 -1.6876874e-06 4.2775663e-06 -1.8685562e-06 -0.0065645697 0 9081400 -0.0065645721 -0.0065645721 2.3971434e-07 -1.6402063e-06 4.1639938e-06 -1.8046445e-06 -0.0065645721 0 9081500 -0.0065645744 -0.0065645744 2.3867771e-07 -1.5943656e-06 4.0539738e-06 -1.743575e-06 -0.0065645744 0 9081600 -0.0065645766 -0.0065645766 2.3736221e-07 -1.5500993e-06 3.9473836e-06 -1.6851977e-06 -0.0065645766 0 9081700 -0.0065645788 -0.0065645788 2.3579657e-07 -1.5073441e-06 3.8441054e-06 -1.6293715e-06 -0.0065645788 0 9081800 -0.0065645808 -0.0065645808 2.3400723e-07 -1.46604e-06 3.7440256e-06 -1.5759639e-06 -0.0065645808 0 9081900 -0.0065645828 -0.0065645828 2.3201853e-07 -1.4261295e-06 3.6470348e-06 -1.5248497e-06 -0.0065645828 0 9082000 -0.0065645847 -0.0065645847 2.2985282e-07 -1.3875578e-06 3.5530277e-06 -1.4759115e-06 -0.0065645847 0 9082100 -0.0065645865 -0.0065645865 2.2753067e-07 -1.3502725e-06 3.4619028e-06 -1.4290382e-06 -0.0065645865 0 9082200 -0.0065645882 -0.0065645882 2.2507098e-07 -1.3142238e-06 3.3735623e-06 -1.3841256e-06 -0.0065645882 0 9082300 -0.0065645899 -0.0065645899 2.2249107e-07 -1.2793637e-06 3.287912e-06 -1.3410751e-06 -0.0065645899 0 9082400 -0.0065645914 -0.0065645914 2.1980684e-07 -1.2456468e-06 3.2048612e-06 -1.2997939e-06 -0.0065645914 0 9082500 -0.006564593 -0.006564593 2.1703288e-07 -1.2130293e-06 3.1243223e-06 -1.2601944e-06 -0.006564593 0 9082600 -0.0065645945 -0.0065645945 2.1418252e-07 -1.1814697e-06 3.0462112e-06 -1.2221939e-06 -0.0065645945 0 9082700 -0.0065645959 -0.0065645959 2.1126797e-07 -1.1509278e-06 2.9704464e-06 -1.1857146e-06 -0.0065645959 0 9082800 -0.0065645973 -0.0065645973 2.0830042e-07 -1.1213657e-06 2.8969497e-06 -1.1506827e-06 -0.0065645973 0 9082900 -0.0065645986 -0.0065645986 2.0529004e-07 -1.0927467e-06 2.8256455e-06 -1.1170287e-06 -0.0065645986 0 9083000 -0.0065645998 -0.0065645998 2.0224615e-07 -1.0650358e-06 2.7564611e-06 -1.0846869e-06 -0.0065645998 0 9083100 -0.0065646011 -0.0065646011 1.9917719e-07 -1.0381996e-06 2.6893262e-06 -1.0535951e-06 -0.0065646011 0 9083200 -0.0065646023 -0.0065646023 1.9609092e-07 -1.0122059e-06 2.6241732e-06 -1.0236945e-06 -0.0065646023 0 9083300 -0.0065646034 -0.0065646034 1.9299429e-07 -9.8702408e-07 2.5609367e-06 -9.9492975e-07 -0.0065646034 0 9083400 -0.0065646045 -0.0065646045 1.898937e-07 -9.6262457e-07 2.4995538e-06 -9.6724811e-07 -0.0065646045 0 9083500 -0.0065646056 -0.0065646056 1.8679487e-07 -9.3897916e-07 2.4399636e-06 -9.4059989e-07 -0.0065646056 0 9083600 -0.0065646066 -0.0065646066 1.8370301e-07 -9.1606075e-07 2.3821077e-06 -9.1493794e-07 -0.0065646066 0 9083700 -0.0065646076 -0.0065646076 1.8062281e-07 -8.9384336e-07 2.3259295e-06 -8.9021766e-07 -0.0065646076 0 9083800 -0.0065646086 -0.0065646086 1.7755849e-07 -8.7230208e-07 2.2713743e-06 -8.6639678e-07 -0.0065646086 0 9083900 -0.0065646095 -0.0065646095 1.7451384e-07 -8.5141296e-07 2.2183897e-06 -8.4343519e-07 -0.0065646095 0 9084000 -0.0065646104 -0.0065646104 1.7149223e-07 -8.3115308e-07 2.1669247e-06 -8.2129494e-07 -0.0065646104 0 9084100 -0.0065646113 -0.0065646113 1.684967e-07 -8.1150035e-07 2.1169304e-06 -7.9993994e-07 -0.0065646113 0 9084200 -0.0065646122 -0.0065646122 1.6552992e-07 -7.9243367e-07 2.0683595e-06 -7.7933602e-07 -0.0065646122 0 9084300 -0.006564613 -0.006564613 1.6259426e-07 -7.7393266e-07 2.0211662e-06 -7.5945074e-07 -0.006564613 0 9084400 -0.0065646138 -0.0065646138 1.5969182e-07 -7.559778e-07 1.9753065e-06 -7.4025324e-07 -0.0065646138 0 9084500 -0.0065646146 -0.0065646146 1.5682442e-07 -7.3855033e-07 1.9307378e-06 -7.2171426e-07 -0.0065646146 0 9084600 -0.0065646153 -0.0065646153 1.5399362e-07 -7.2163224e-07 1.8874191e-06 -7.0380601e-07 -0.0065646153 0 9084700 -0.0065646161 -0.0065646161 1.5120083e-07 -7.0520614e-07 1.8453106e-06 -6.8650202e-07 -0.0065646161 0 9084800 -0.0065646168 -0.0065646168 1.4844717e-07 -6.8925539e-07 1.8043741e-06 -6.6977718e-07 -0.0065646168 0 9084900 -0.0065646175 -0.0065646175 1.4573365e-07 -6.7376395e-07 1.7645725e-06 -6.5360756e-07 -0.0065646175 0 9085000 -0.0065646182 -0.0065646182 1.4306108e-07 -6.587164e-07 1.7258701e-06 -6.3797042e-07 -0.0065646182 0 9085100 -0.0065646188 -0.0065646188 1.404301e-07 -6.440979e-07 1.6882323e-06 -6.228441e-07 -0.0065646188 0 9085200 -0.0065646195 -0.0065646195 1.3784124e-07 -6.2989417e-07 1.6516259e-06 -6.0820801e-07 -0.0065646195 0 9085300 -0.0065646201 -0.0065646201 1.3529487e-07 -6.1609148e-07 1.6160186e-06 -5.940425e-07 -0.0065646201 0 9085400 -0.0065646207 -0.0065646207 1.3279128e-07 -6.0267659e-07 1.5813793e-06 -5.8032884e-07 -0.0065646207 0 9085500 -0.0065646213 -0.0065646213 1.3033064e-07 -5.8963675e-07 1.5476779e-06 -5.6704922e-07 -0.0065646213 0 9085600 -0.0065646219 -0.0065646219 1.2791301e-07 -5.7695972e-07 1.5148854e-06 -5.5418662e-07 -0.0065646219 0 9085700 -0.0065646224 -0.0065646224 1.2553838e-07 -5.6463367e-07 1.4829737e-06 -5.4172485e-07 -0.0065646224 0 9085800 -0.006564623 -0.006564623 1.2320665e-07 -5.5264722e-07 1.4519156e-06 -5.2964843e-07 -0.006564623 0 9085900 -0.0065646235 -0.0065646235 1.2091767e-07 -5.4098941e-07 1.421685e-06 -5.1794258e-07 -0.0065646235 0 9086000 -0.0065646241 -0.0065646241 1.1867119e-07 -5.2964967e-07 1.3922565e-06 -5.0659322e-07 -0.0065646241 0 9086100 -0.0065646246 -0.0065646246 1.1646694e-07 -5.1861782e-07 1.3636055e-06 -4.9558689e-07 -0.0065646246 0 9086200 -0.0065646251 -0.0065646251 1.1430459e-07 -5.0788403e-07 1.3357085e-06 -4.8491073e-07 -0.0065646251 0 9086300 -0.0065646256 -0.0065646256 1.1218374e-07 -4.9743886e-07 1.3085425e-06 -4.7455243e-07 -0.0065646256 0 9086400 -0.006564626 -0.006564626 1.1010398e-07 -4.8727316e-07 1.2820854e-06 -4.6450027e-07 -0.006564626 0 9086500 -0.0065646265 -0.0065646265 1.0806485e-07 -4.7737812e-07 1.2563157e-06 -4.5474301e-07 -0.0065646265 0 9086600 -0.006564627 -0.006564627 1.0606586e-07 -4.6774527e-07 1.2312127e-06 -4.4526989e-07 -0.006564627 0 9086700 -0.0065646274 -0.0065646274 1.0410649e-07 -4.5836641e-07 1.2067565e-06 -4.3607066e-07 -0.0065646274 0 9086800 -0.0065646279 -0.0065646279 1.0218622e-07 -4.4923363e-07 1.1829277e-06 -4.2713544e-07 -0.0065646279 0 9086900 -0.0065646283 -0.0065646283 1.0030446e-07 -4.4033932e-07 1.1597075e-06 -4.1845483e-07 -0.0065646283 0 9087000 -0.0065646287 -0.0065646287 9.8460655e-08 -4.3167611e-07 1.1370779e-06 -4.1001981e-07 -0.0065646287 0 9087100 -0.0065646291 -0.0065646291 9.6654208e-08 -4.2323688e-07 1.1150212e-06 -4.0182174e-07 -0.0065646291 0 9087200 -0.0065646295 -0.0065646295 9.4884514e-08 -4.1501478e-07 1.0935207e-06 -3.9385233e-07 -0.0065646295 0 9087300 -0.0065646299 -0.0065646299 9.3150957e-08 -4.0700319e-07 1.0725597e-06 -3.8610363e-07 -0.0065646299 0 9087400 -0.0065646303 -0.0065646303 9.1452919e-08 -3.991957e-07 1.0521225e-06 -3.7856805e-07 -0.0065646303 0 9087500 -0.0065646307 -0.0065646307 8.9789766e-08 -3.9158615e-07 1.0321937e-06 -3.7123829e-07 -0.0065646307 0 9087600 -0.0065646311 -0.0065646311 8.8160877e-08 -3.8416856e-07 1.0127585e-06 -3.6410733e-07 -0.0065646311 0 9087700 -0.0065646314 -0.0065646314 8.6565622e-08 -3.7693716e-07 9.9380247e-07 -3.5716845e-07 -0.0065646314 0 9087800 -0.0065646318 -0.0065646318 8.5003354e-08 -3.6988639e-07 9.7531166e-07 -3.504152e-07 -0.0065646318 0 9087900 -0.0065646322 -0.0065646322 8.3473442e-08 -3.6301086e-07 9.572726e-07 -3.4384141e-07 -0.0065646322 0 9088000 -0.0065646325 -0.0065646325 8.1975265e-08 -3.5630538e-07 9.3967227e-07 -3.374411e-07 -0.0065646325 0 9088100 -0.0065646328 -0.0065646328 8.0508186e-08 -3.497649e-07 9.2249802e-07 -3.3120856e-07 -0.0065646328 0 9088200 -0.0065646332 -0.0065646332 7.9071586e-08 -3.4338457e-07 9.0573763e-07 -3.251383e-07 -0.0065646332 0 9088300 -0.0065646335 -0.0065646335 7.766484e-08 -3.3715968e-07 8.8937926e-07 -3.1922505e-07 -0.0065646335 0 9088400 -0.0065646338 -0.0065646338 7.6287336e-08 -3.3108571e-07 8.7341144e-07 -3.1346373e-07 -0.0065646338 0 9088500 -0.0065646341 -0.0065646341 7.4938454e-08 -3.2515824e-07 8.5782307e-07 -3.0784946e-07 -0.0065646341 0 9088600 -0.0065646345 -0.0065646345 7.3617602e-08 -3.1937304e-07 8.4260339e-07 -3.0237755e-07 -0.0065646345 0 9088700 -0.0065646348 -0.0065646348 7.2324178e-08 -3.1372599e-07 8.2774199e-07 -2.9704347e-07 -0.0065646348 0 9088800 -0.0065646351 -0.0065646351 7.1057599e-08 -3.082131e-07 8.1322878e-07 -2.9184288e-07 -0.0065646351 0 9088900 -0.0065646354 -0.0065646354 6.981729e-08 -3.0283054e-07 7.99054e-07 -2.8677159e-07 -0.0065646354 0 9089000 -0.0065646357 -0.0065646357 6.8602661e-08 -2.9757457e-07 7.8520816e-07 -2.818256e-07 -0.0065646357 0 9089041 -0.0065646358 -0.0065646358 6.8111956e-08 -2.9545539e-07 7.7962431e-07 -2.7983306e-07 -0.0065646358 0 Loop time of 43.2781 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656445726635 -0.00656463577196 -0.00656463577484 Force two-norm initial, final = 3.94942e-05 1.69665e-06 Force max component initial, final = 3.78375e-05 3.52318e-07 Final line search alpha, max atom move = 1 3.52318e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.696 | 38.696 | 38.696 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1626 | 1.1626 | 1.1626 | 0.0 | 2.69 Output | 0.064548 | 0.064548 | 0.064548 | 0.0 | 0.15 Modify | 0.031092 | 0.031092 | 0.031092 | 0.0 | 0.07 Other | | 3.324 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9089041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9089041 -0.0065600496 -0.0065600496 0.0060654266 0.00028872605 -0.0014291661 0.01933672 -0.0065600496 0 9089100 -0.0065600737 -0.0065600737 1.6454502e-06 -5.6711977e-05 -7.2952131e-05 0.00013460046 -0.0065600737 0 9089200 -0.0065600878 -0.0065600878 1.6350496e-07 -3.0692461e-06 1.1792282e-05 -8.2325213e-06 -0.0065600878 0 9089300 -0.0065601012 -0.0065601012 2.0082571e-07 -2.956746e-06 1.1495271e-05 -7.9360479e-06 -0.0065601012 0 9089400 -0.0065601139 -0.0065601139 2.3431184e-07 -2.8512484e-06 1.1149723e-05 -7.5955389e-06 -0.0065601139 0 9089500 -0.0065601258 -0.0065601258 2.641515e-07 -2.750484e-06 1.0816379e-05 -7.27344e-06 -0.0065601258 0 9089600 -0.0065601371 -0.0065601371 2.906494e-07 -2.6542543e-06 1.0494836e-05 -6.9686337e-06 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-6.304293e-07 -0.0065603963 0 9098800 -0.006560397 -0.006560397 1.3635412e-07 -2.8992233e-07 1.3192783e-06 -6.2029363e-07 -0.006560397 0 9098900 -0.0065603977 -0.0065603977 1.3432498e-07 -2.8532965e-07 1.2987054e-06 -6.104008e-07 -0.0065603977 0 9099000 -0.0065603983 -0.0065603983 1.3233944e-07 -2.8084432e-07 1.2786059e-06 -6.0074329e-07 -0.0065603983 0 9099041 -0.0065603986 -0.0065603986 1.3153774e-07 -2.7903563e-07 1.2704989e-06 -5.9685005e-07 -0.0065603986 0 Loop time of 43.4682 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656004960562 -0.00656039858265 -0.0065603985892 Force two-norm initial, final = 5.26728e-05 2.55901e-06 Force max component initial, final = 5.10523e-05 6.48314e-07 Final line search alpha, max atom move = 1 6.48314e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.74 | 38.74 | 38.74 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1697 | 1.1697 | 1.1697 | 0.0 | 2.69 Output | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 0.01 Modify | 0.067897 | 0.067897 | 0.067897 | 0.0 | 0.16 Other | | 3.488 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9099041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9099041 -0.0065551248 -0.0065551248 0.0070284525 -0.00079772449 -0.00079698597 0.022680068 -0.0065551248 0 9099100 -0.0065551583 -0.0065551583 2.2813849e-06 -9.2609831e-05 -5.4297332e-05 0.00015375132 -0.0065551583 0 9099200 -0.0065551783 -0.0065551783 4.3465256e-07 -1.1340701e-06 1.4757947e-05 -1.2319919e-05 -0.0065551783 0 9099300 -0.0065551972 -0.0065551972 4.7842301e-07 -1.0014285e-06 1.4293757e-05 -1.185706e-05 -0.0065551972 0 9099400 -0.0065552151 -0.0065552151 5.1710125e-07 -9.5116573e-07 1.3851804e-05 -1.1349334e-05 -0.0065552151 0 9099500 -0.0065552321 -0.0065552321 5.5089726e-07 -9.0415318e-07 1.3426409e-05 -1.0869564e-05 -0.0065552321 0 9099600 -0.0065552481 -0.0065552481 5.8024602e-07 -8.6003883e-07 1.3016781e-05 -1.0416005e-05 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9108800 -0.0065556403 -0.0065556403 1.9515762e-07 -6.6348869e-08 1.6828059e-06 -1.0309841e-06 -0.0065556403 0 9108900 -0.0065556415 -0.0065556415 1.9228905e-07 -6.5349703e-08 1.658212e-06 -1.0159951e-06 -0.0065556415 0 9109000 -0.0065556427 -0.0065556427 1.8948544e-07 -6.4374094e-08 1.6341817e-06 -1.0013513e-06 -0.0065556427 0 9109041 -0.0065556432 -0.0065556432 1.8835435e-07 -6.3980723e-08 1.6244885e-06 -9.9544472e-07 -0.0065556432 0 Loop time of 43.4774 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655512483389 -0.00655564321917 -0.00655564323118 Force two-norm initial, final = 6.17633e-05 3.46527e-06 Force max component initial, final = 5.99021e-05 8.87824e-07 Final line search alpha, max atom move = 1 8.87824e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.972 | 38.972 | 38.972 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3084 | 1.3084 | 1.3084 | 0.0 | 3.01 Output | 0.023853 | 0.023853 | 0.023853 | 0.0 | 0.05 Modify | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.07 Other | | 3.142 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9109041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9109041 -0.0065501418 -0.0065501418 0.0074178166 -0.0016264684 -0.00031062982 0.024190548 -0.0065501418 0 9109100 -0.0065501803 -0.0065501803 2.9552384e-06 -0.00011249249 -3.8273338e-05 0.00015963154 -0.0065501803 0 9109200 -0.0065502036 -0.0065502036 8.8498707e-07 1.9356977e-06 1.6061704e-05 -1.534244e-05 -0.0065502036 0 9109300 -0.0065502256 -0.0065502256 9.2036292e-07 2.0181762e-06 1.5502892e-05 -1.4759979e-05 -0.0065502256 0 9109400 -0.0065502464 -0.0065502464 9.5046448e-07 1.9721736e-06 1.5016075e-05 -1.4136855e-05 -0.0065502464 0 9109500 -0.0065502662 -0.0065502662 9.7548018e-07 1.9265194e-06 1.4548115e-05 -1.3548194e-05 -0.0065502662 0 9109600 -0.0065502849 -0.0065502849 9.9589889e-07 1.8815345e-06 1.4097976e-05 -1.2991814e-05 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-0.0065507764 0 9118900 -0.0065507782 -0.0065507782 2.3958099e-07 2.7935262e-07 1.8478053e-06 -1.408415e-06 -0.0065507782 0 9119000 -0.00655078 -0.00655078 2.3601948e-07 2.7545484e-07 1.8223467e-06 -1.3897431e-06 -0.00655078 0 9119041 -0.0065507808 -0.0065507808 2.3458354e-07 2.7388256e-07 1.8120762e-06 -1.3822081e-06 -0.0065507808 0 Loop time of 43.5227 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655014180505 -0.0065507807348 -0.00655078075259 Force two-norm initial, final = 6.60184e-05 4.21692e-06 Force max component initial, final = 6.39203e-05 1.05507e-06 Final line search alpha, max atom move = 1 1.05507e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0923 | 1.0923 | 1.0923 | 0.0 | 2.51 Output | 0.02374 | 0.02374 | 0.02374 | 0.0 | 0.05 Modify | 0.051519 | 0.051519 | 0.051519 | 0.0 | 0.12 Other | | 2.915 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9119041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9119041 -0.006545556 -0.006545556 0.0071311736 -0.0022960373 -0.00028535739 0.023974916 -0.006545556 0 9119100 -0.0065455944 -0.0065455944 3.5013609e-06 -0.00011665524 -2.8865101e-05 0.00015602443 -0.0065455944 0 9119200 -0.0065456179 -0.0065456179 1.3976594e-06 5.0429642e-06 1.5824888e-05 -1.6674874e-05 -0.0065456179 0 9119300 -0.0065456401 -0.0065456401 1.4133004e-06 5.0399118e-06 1.5251457e-05 -1.6051468e-05 -0.0065456401 0 9119400 -0.0065456612 -0.0065456612 1.4245427e-06 4.8940991e-06 1.4771888e-05 -1.5392359e-05 -0.0065456612 0 9119500 -0.0065456812 -0.0065456812 1.4315127e-06 4.7527539e-06 1.4311128e-05 -1.4769344e-05 -0.0065456812 0 9119600 -0.0065457002 -0.0065457002 1.434663e-06 4.6160462e-06 1.3868082e-05 -1.418014e-05 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-1.7348613e-06 -0.0065462399 0 9128900 -0.0065462422 -0.0065462422 2.7352855e-07 6.4592947e-07 1.8880196e-06 -1.7133634e-06 -0.0065462422 0 9129000 -0.0065462444 -0.0065462444 2.6937773e-07 6.3731305e-07 1.8631536e-06 -1.6923334e-06 -0.0065462444 0 9129041 -0.0065462454 -0.0065462454 2.6770477e-07 6.3383682e-07 1.8531206e-06 -1.6838431e-06 -0.0065462454 0 Loop time of 43.7371 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065455560105 -0.00654624534844 -0.006546245371 Force two-norm initial, final = 6.56497e-05 4.74934e-06 Force max component initial, final = 6.33814e-05 1.14824e-06 Final line search alpha, max atom move = 1 1.14824e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.012 | 39.012 | 39.012 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.44 Output | 0.023787 | 0.023787 | 0.023787 | 0.0 | 0.05 Modify | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.02 Other | | 3.623 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9129041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129041 -0.0065450539 -0.0065450539 0.0016542756 0.00031906516 -0.00088648139 0.0055302431 -0.0065450539 0 9129100 -0.0065450578 -0.0065450578 1.3518833e-06 -7.8645565e-07 -3.0590523e-05 3.5432629e-05 -0.0065450578 0 9129200 -0.0065450621 -0.0065450621 8.8582186e-07 1.7479809e-06 5.0141365e-06 -4.1046519e-06 -0.0065450621 0 9129300 -0.0065450662 -0.0065450662 8.6568112e-07 1.6717794e-06 4.941404e-06 -4.01614e-06 -0.0065450662 0 9129400 -0.0065450703 -0.0065450703 8.4599468e-07 1.6317137e-06 4.8225693e-06 -3.916299e-06 -0.0065450703 0 9129500 -0.0065450743 -0.0065450743 8.2673553e-07 1.5930183e-06 4.707505e-06 -3.8203168e-06 -0.0065450743 0 9129600 -0.0065450782 -0.0065450782 8.0790367e-07 1.5555387e-06 4.5961826e-06 -3.7280103e-06 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0 9138900 -0.0065452812 -0.0065452812 1.5583775e-07 3.6272501e-07 1.0925504e-06 -9.8776217e-07 -0.0065452812 0 9139000 -0.0065452826 -0.0065452826 1.5409903e-07 3.5930915e-07 1.0824494e-06 -9.7946141e-07 -0.0065452826 0 9139041 -0.0065452832 -0.0065452832 1.533968e-07 3.5792676e-07 1.0783606e-06 -9.7609691e-07 -0.0065452832 0 Loop time of 43.8164 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654505388869 -0.00654528319314 -0.00654528320697 Force two-norm initial, final = 1.62659e-05 3.71838e-06 Force max component initial, final = 1.46271e-05 7.92082e-07 Final line search alpha, max atom move = 1 7.92082e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1497 | 1.1497 | 1.1497 | 0.0 | 2.62 Output | 0.0033903 | 0.0033903 | 0.0033903 | 0.0 | 0.01 Modify | 0.088203 | 0.088203 | 0.088203 | 0.0 | 0.20 Other | | 3.285 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9139041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9139041 -0.0065405437 -0.0065405437 0.0066254741 -0.0026927829 2.6435654e-05 0.02254277 -0.0065405437 0 9139100 -0.0065405765 -0.0065405765 4.0450527e-06 -0.00011766698 -1.6134855e-05 0.00014593699 -0.0065405765 0 9139200 -0.0065405949 -0.0065405949 2.0013741e-06 6.8701616e-06 1.4030281e-05 -1.489632e-05 -0.0065405949 0 9139300 -0.0065406124 -0.0065406124 1.9869009e-06 6.8237113e-06 1.3494653e-05 -1.4357662e-05 -0.0065406124 0 9139400 -0.0065406291 -0.0065406291 1.9699773e-06 6.6192674e-06 1.3074911e-05 -1.3784246e-05 -0.0065406291 0 9139500 -0.0065406448 -0.0065406448 1.9505868e-06 6.421724e-06 1.2671453e-05 -1.3241416e-05 -0.0065406448 0 9139600 -0.0065406599 -0.0065406599 1.9290477e-06 6.2311787e-06 1.2283256e-05 -1.2727291e-05 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1.7181551e-06 -1.6612456e-06 -0.0065411047 0 9148900 -0.0065411068 -0.0065411068 3.0697216e-07 8.6720574e-07 1.695689e-06 -1.6419782e-06 -0.0065411068 0 9149000 -0.0065411089 -0.0065411089 3.0214912e-07 8.5584502e-07 1.6737355e-06 -1.6231332e-06 -0.0065411089 0 9149041 -0.0065411098 -0.0065411098 3.0020525e-07 8.5126222e-07 1.6648793e-06 -1.6155258e-06 -0.0065411098 0 Loop time of 43.6659 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654054369158 -0.00654110973164 -0.00654110975255 Force two-norm initial, final = 6.17099e-05 4.57244e-06 Force max component initial, final = 5.96318e-05 1.02947e-06 Final line search alpha, max atom move = 1 1.02947e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.285 | 39.285 | 39.285 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98293 | 0.98293 | 0.98293 | 0.0 | 2.25 Output | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.05 Modify | 0.051556 | 0.051556 | 0.051556 | 0.0 | 0.12 Other | | 3.323 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9149041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9149041 -0.0065365937 -0.0065365937 0.0064253427 -0.0020034843 0.00022708701 0.021052425 -0.0065365937 0 9149100 -0.0065366228 -0.0065366228 4.2346076e-06 -9.9338935e-05 -1.9064802e-05 0.00013110756 -0.0065366228 0 9149200 -0.0065366405 -0.0065366405 2.2553022e-06 8.5317815e-06 1.3092379e-05 -1.4858254e-05 -0.0065366405 0 9149300 -0.0065366572 -0.0065366572 2.2262786e-06 8.4048166e-06 1.2615905e-05 -1.4341885e-05 -0.0065366572 0 9149400 -0.0065366732 -0.0065366732 2.1957752e-06 8.1527161e-06 1.2231206e-05 -1.3796597e-05 -0.0065366732 0 9149500 -0.0065366885 -0.0065366885 2.1637561e-06 7.909571e-06 1.1861318e-05 -1.327962e-05 -0.0065366885 0 9149600 -0.006536703 -0.006536703 2.1304698e-06 7.6753055e-06 1.1505345e-05 -1.2789241e-05 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-0.006537182 0 9158900 -0.0065371846 -0.0065371846 3.2901329e-07 1.1362061e-06 1.7077171e-06 -1.8568833e-06 -0.0065371846 0 9159000 -0.0065371871 -0.0065371871 3.2395912e-07 1.1220438e-06 1.6866497e-06 -1.8368162e-06 -0.0065371871 0 9159041 -0.0065371881 -0.0065371881 3.2192143e-07 1.1163282e-06 1.6781467e-06 -1.8287107e-06 -0.0065371881 0 Loop time of 43.6051 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653659367971 -0.00653718805757 -0.00653718808246 Force two-norm initial, final = 5.76529e-05 4.98978e-06 Force max component initial, final = 5.57155e-05 1.1049e-06 Final line search alpha, max atom move = 1 1.1049e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.341 | 39.341 | 39.341 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77863 | 0.77863 | 0.77863 | 0.0 | 1.79 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.031327 | 0.031327 | 0.031327 | 0.0 | 0.07 Other | | 3.43 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9159041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159041 -0.0065338328 -0.0065338328 0.0048259529 -0.0025534939 0.00019536265 0.01683599 -0.0065338328 0 9159100 -0.0065338534 -0.0065338534 3.8670157e-06 -9.2413315e-05 -2.2433227e-06 0.00010625768 -0.0065338534 0 9159200 -0.0065338672 -0.0065338672 2.3156525e-06 8.6460174e-06 1.0922526e-05 -1.2621586e-05 -0.0065338672 0 9159300 -0.0065338804 -0.0065338804 2.2736983e-06 8.5297558e-06 1.0501722e-05 -1.2210382e-05 -0.0065338804 0 9159400 -0.0065338931 -0.0065338931 2.2314939e-06 8.2790824e-06 1.0190259e-05 -1.177486e-05 -0.0065338931 0 9159500 -0.0065339052 -0.0065339052 2.1889496e-06 8.0372462e-06 9.8906368e-06 -1.1361034e-05 -0.0065339052 0 9159600 -0.0065339168 -0.0065339168 2.1462106e-06 7.8042107e-06 9.6020592e-06 -1.0967638e-05 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-1.8418045e-06 -0.0065343463 0 9168900 -0.0065343488 -0.0065343488 3.1801974e-07 1.2456742e-06 1.5316623e-06 -1.8232773e-06 -0.0065343488 0 9169000 -0.0065343513 -0.0065343513 3.1321985e-07 1.231045e-06 1.5137411e-06 -1.8051265e-06 -0.0065343513 0 9169041 -0.0065343524 -0.0065343524 3.1128444e-07 1.2251387e-06 1.5065056e-06 -1.7977909e-06 -0.0065343524 0 Loop time of 43.6878 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653383277779 -0.00653435233677 -0.00653435236187 Force two-norm initial, final = 4.67126e-05 5.0097e-06 Force max component initial, final = 4.45772e-05 1.06061e-06 Final line search alpha, max atom move = 1 1.06061e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.122 | 39.122 | 39.122 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94159 | 0.94159 | 0.94159 | 0.0 | 2.16 Output | 0.023872 | 0.023872 | 0.023872 | 0.0 | 0.05 Modify | 0.010898 | 0.010898 | 0.010898 | 0.0 | 0.02 Other | | 3.589 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9169041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9169041 -0.0065312528 -0.0065312528 0.0045355025 -0.0015244954 0.00023926874 0.014891734 -0.0065312528 0 9169100 -0.0065312685 -0.0065312685 3.639455e-06 -6.8812303e-05 -1.2037726e-05 9.1768394e-05 -0.0065312685 0 9169200 -0.0065312792 -0.0065312792 2.2181614e-06 8.112366e-06 8.8957012e-06 -1.0353583e-05 -0.0065312792 0 9169300 -0.0065312894 -0.0065312894 2.1712883e-06 7.9738944e-06 8.5847781e-06 -1.0044808e-05 -0.0065312894 0 9169400 -0.0065312993 -0.0065312993 2.1249304e-06 7.7473493e-06 8.3402534e-06 -9.7128114e-06 -0.0065312993 0 9169500 -0.0065313088 -0.0065313088 2.0789767e-06 7.528725e-06 8.1047274e-06 -9.3965223e-06 -0.0065313088 0 9169600 -0.0065313179 -0.0065313179 2.0334976e-06 7.3179118e-06 7.8776443e-06 -9.0950633e-06 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1.3877774e-06 -1.7487516e-06 -0.0065316992 0 9178900 -0.0065317017 -0.0065317017 3.0355197e-07 1.2708977e-06 1.3722717e-06 -1.7325135e-06 -0.0065317017 0 9179000 -0.0065317042 -0.0065317042 2.9909714e-07 1.256791e-06 1.3570928e-06 -1.7165924e-06 -0.0065317042 0 9179041 -0.0065317052 -0.0065317052 2.9730022e-07 1.2510931e-06 1.3509618e-06 -1.7101542e-06 -0.0065317052 0 Loop time of 43.6761 on 1 procs for 10000 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653125280927 -0.00653170516889 -0.00653170519346 Force two-norm initial, final = 4.10677e-05 4.95719e-06 Force max component initial, final = 3.94437e-05 1.00466e-06 Final line search alpha, max atom move = 1 1.00466e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0106 | 1.0106 | 1.0106 | 0.0 | 2.31 Output | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.10 Modify | 0.051537 | 0.051537 | 0.051537 | 0.0 | 0.12 Other | | 3.22 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9179041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9179041 -0.0065295392 -0.0065295392 0.0032078197 -0.0014865839 0.00018813199 0.010921911 -0.0065295392 0 9179100 -0.0065295487 -0.0065295487 2.9567068e-06 -5.568674e-05 -3.7040215e-06 6.8260882e-05 -0.0065295487 0 9179200 -0.0065295561 -0.0065295561 1.9317484e-06 6.7450547e-06 6.7371835e-06 -7.6869929e-06 -0.0065295561 0 9179300 -0.0065295632 -0.0065295632 1.8869199e-06 6.6439552e-06 6.4979094e-06 -7.481105e-06 -0.0065295632 0 9179400 -0.0065295702 -0.0065295702 1.8430113e-06 6.4638167e-06 6.3215103e-06 -7.2562931e-06 -0.0065295702 0 9179500 -0.0065295768 -0.0065295768 1.7999111e-06 6.2897589e-06 6.1514292e-06 -7.041455e-06 -0.0065295768 0 9179600 -0.0065295833 -0.0065295833 1.757637e-06 6.1217367e-06 5.9872409e-06 -6.8360666e-06 -0.0065295833 0 9179700 -0.0065295896 -0.0065295896 1.7162028e-06 5.9595166e-06 5.8287166e-06 -6.6396247e-06 -0.0065295896 0 9179800 -0.0065295957 -0.0065295957 1.6756186e-06 5.8028746e-06 5.6756381e-06 -6.4516568e-06 -0.0065295957 0 9179900 -0.0065296017 -0.0065296017 1.6358911e-06 5.651596e-06 5.5277961e-06 -6.2717189e-06 -0.0065296017 0 9180000 -0.0065296075 -0.0065296075 1.5970238e-06 5.5054752e-06 5.3849901e-06 -6.0993938e-06 -0.0065296075 0 9180100 -0.0065296131 -0.0065296131 1.5590179e-06 5.364315e-06 5.2470279e-06 -5.9342891e-06 -0.0065296131 0 9180200 -0.0065296186 -0.0065296186 1.5218721e-06 5.2279266e-06 5.1137252e-06 -5.7760356e-06 -0.0065296186 0 9180300 -0.006529624 -0.006529624 1.4855827e-06 5.0961287e-06 4.9849054e-06 -5.6242859e-06 -0.006529624 0 9180400 -0.0065296292 -0.0065296292 1.4501447e-06 4.9687478e-06 4.8603992e-06 -5.4787129e-06 -0.0065296292 0 9180500 -0.0065296344 -0.0065296344 1.415551e-06 4.8456173e-06 4.7400442e-06 -5.3390085e-06 -0.0065296344 0 9180600 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1.113709e-06 3.8159585e-06 3.7334638e-06 -4.2082952e-06 -0.0065296801 0 9181600 -0.0065296843 -0.0065296843 1.0876459e-06 3.7303429e-06 3.6497564e-06 -4.1171617e-06 -0.0065296843 0 9181700 -0.0065296883 -0.0065296883 1.0622737e-06 3.6474344e-06 3.568694e-06 -4.0293074e-06 -0.0065296883 0 9181800 -0.0065296923 -0.0065296923 1.0375771e-06 3.5671349e-06 3.4901812e-06 -3.9445849e-06 -0.0065296923 0 9181900 -0.0065296963 -0.0065296963 1.0135407e-06 3.4893507e-06 3.4141261e-06 -3.8628547e-06 -0.0065296963 0 9182000 -0.0065297002 -0.0065297002 9.9014923e-07 3.4139914e-06 3.3404408e-06 -3.7839845e-06 -0.0065297002 0 9182100 -0.006529704 -0.006529704 9.6738731e-07 3.3409703e-06 3.2690403e-06 -3.7078487e-06 -0.006529704 0 9182200 -0.0065297078 -0.0065297078 9.4523971e-07 3.270204e-06 3.1998434e-06 -3.6343284e-06 -0.0065297078 0 9182300 -0.0065297115 -0.0065297115 9.2369127e-07 3.2016124e-06 3.1327719e-06 -3.5633105e-06 -0.0065297115 0 9182400 -0.0065297152 -0.0065297152 9.02727e-07 3.1351185e-06 3.0677503e-06 -3.4946878e-06 -0.0065297152 0 9182500 -0.0065297188 -0.0065297188 8.8233207e-07 3.0706481e-06 3.0047065e-06 -3.4283584e-06 -0.0065297188 0 9182600 -0.0065297224 -0.0065297224 8.6249182e-07 3.0081301e-06 2.9435708e-06 -3.3642255e-06 -0.0065297224 0 9182700 -0.006529726 -0.006529726 8.4319179e-07 2.9474959e-06 2.8842765e-06 -3.302197e-06 -0.006529726 0 9182800 -0.0065297295 -0.0065297295 8.2441774e-07 2.8886797e-06 2.826759e-06 -3.2421856e-06 -0.0065297295 0 9182900 -0.0065297329 -0.0065297329 8.0615569e-07 2.8316182e-06 2.7709567e-06 -3.1841078e-06 -0.0065297329 0 9183000 -0.0065297363 -0.0065297363 7.8839187e-07 2.7762504e-06 2.7168098e-06 -3.1278846e-06 -0.0065297363 0 9183100 -0.0065297397 -0.0065297397 7.7111276e-07 2.7225177e-06 2.6642612e-06 -3.0734405e-06 -0.0065297397 0 9183200 -0.0065297431 -0.0065297431 7.5430515e-07 2.6703636e-06 2.6132557e-06 -3.0207038e-06 -0.0065297431 0 9183300 -0.0065297464 -0.0065297464 7.3795605e-07 2.6197338e-06 2.5637403e-06 -2.969606e-06 -0.0065297464 0 9183400 -0.0065297496 -0.0065297496 7.2205274e-07 2.5705762e-06 2.5156639e-06 -2.9200819e-06 -0.0065297496 0 9183500 -0.0065297529 -0.0065297529 7.0658281e-07 2.5228404e-06 2.4689775e-06 -2.8720694e-06 -0.0065297529 0 9183600 -0.0065297561 -0.0065297561 6.9153411e-07 2.476478e-06 2.4236337e-06 -2.8255094e-06 -0.0065297561 0 9183700 -0.0065297593 -0.0065297593 6.7689476e-07 2.4314424e-06 2.379587e-06 -2.7803451e-06 -0.0065297593 0 9183800 -0.0065297624 -0.0065297624 6.6265318e-07 2.3876888e-06 2.3367935e-06 -2.7365228e-06 -0.0065297624 0 9183900 -0.0065297655 -0.0065297655 6.4879805e-07 2.3451739e-06 2.2952111e-06 -2.6939908e-06 -0.0065297655 0 9184000 -0.0065297686 -0.0065297686 6.3531835e-07 2.3038561e-06 2.2547991e-06 -2.6527001e-06 -0.0065297686 0 9184100 -0.0065297717 -0.0065297717 6.2220332e-07 2.2636955e-06 2.2155182e-06 -2.6126037e-06 -0.0065297717 0 9184200 -0.0065297747 -0.0065297747 6.0944247e-07 2.2246532e-06 2.177331e-06 -2.5736568e-06 -0.0065297747 0 9184300 -0.0065297777 -0.0065297777 5.9702559e-07 2.1866923e-06 2.1402008e-06 -2.5358164e-06 -0.0065297777 0 9184400 -0.0065297807 -0.0065297807 5.8494277e-07 2.1497769e-06 2.1040929e-06 -2.4990415e-06 -0.0065297807 0 9184500 -0.0065297837 -0.0065297837 5.731843e-07 2.1138725e-06 2.0689734e-06 -2.463293e-06 -0.0065297837 0 9184600 -0.0065297866 -0.0065297866 5.6174077e-07 2.0789457e-06 2.0348099e-06 -2.4285333e-06 -0.0065297866 0 9184700 -0.0065297895 -0.0065297895 5.5060303e-07 2.0449646e-06 2.001571e-06 -2.3947265e-06 -0.0065297895 0 9184800 -0.0065297924 -0.0065297924 5.3976218e-07 2.0118983e-06 1.9692266e-06 -2.3618383e-06 -0.0065297924 0 9184900 -0.0065297953 -0.0065297953 5.2920956e-07 1.979717e-06 1.9377475e-06 -2.3298358e-06 -0.0065297953 0 9185000 -0.0065297981 -0.0065297981 5.1893675e-07 1.948392e-06 1.9071057e-06 -2.2986874e-06 -0.0065297981 0 9185100 -0.0065298009 -0.0065298009 5.0893557e-07 1.9178956e-06 1.8772741e-06 -2.268363e-06 -0.0065298009 0 9185200 -0.0065298037 -0.0065298037 4.991981e-07 1.8882012e-06 1.8482268e-06 -2.2388337e-06 -0.0065298037 0 9185300 -0.0065298065 -0.0065298065 4.8971659e-07 1.859283e-06 1.8199384e-06 -2.2100717e-06 -0.0065298065 0 9185400 -0.0065298093 -0.0065298093 4.8048357e-07 1.8311163e-06 1.7923849e-06 -2.1820505e-06 -0.0065298093 0 9185500 -0.006529812 -0.006529812 4.7149177e-07 1.803677e-06 1.7655427e-06 -2.1547444e-06 -0.006529812 0 9185600 -0.0065298147 -0.0065298147 4.6273412e-07 1.7769422e-06 1.7393894e-06 -2.1281292e-06 -0.0065298147 0 9185700 -0.0065298174 -0.0065298174 4.5420377e-07 1.7508895e-06 1.7139031e-06 -2.1021813e-06 -0.0065298174 0 9185800 -0.0065298201 -0.0065298201 4.4589405e-07 1.7254974e-06 1.6890629e-06 -2.0768782e-06 -0.0065298201 0 9185900 -0.0065298228 -0.0065298228 4.3779854e-07 1.7007453e-06 1.6648485e-06 -2.0521982e-06 -0.0065298228 0 9186000 -0.0065298254 -0.0065298254 4.2991095e-07 1.6766132e-06 1.6412404e-06 -2.0281207e-06 -0.0065298254 0 9186100 -0.0065298281 -0.0065298281 4.2222522e-07 1.6530816e-06 1.6182196e-06 -2.0046256e-06 -0.0065298281 0 9186200 -0.0065298307 -0.0065298307 4.1473544e-07 1.6301321e-06 1.595768e-06 -1.9816938e-06 -0.0065298307 0 9186300 -0.0065298333 -0.0065298333 4.0743592e-07 1.6077466e-06 1.5738681e-06 -1.9593069e-06 -0.0065298333 0 9186400 -0.0065298358 -0.0065298358 4.0032109e-07 1.5859077e-06 1.5525027e-06 -1.9374471e-06 -0.0065298358 0 9186500 -0.0065298384 -0.0065298384 3.933856e-07 1.5645988e-06 1.5316556e-06 -1.9160976e-06 -0.0065298384 0 9186600 -0.0065298409 -0.0065298409 3.8662421e-07 1.5438036e-06 1.5113108e-06 -1.8952418e-06 -0.0065298409 0 9186700 -0.0065298435 -0.0065298435 3.8003189e-07 1.5235065e-06 1.4914533e-06 -1.8748641e-06 -0.0065298435 0 9186800 -0.006529846 -0.006529846 3.7360372e-07 1.5036924e-06 1.4720681e-06 -1.8549493e-06 -0.006529846 0 9186900 -0.0065298485 -0.0065298485 3.6733495e-07 1.4843467e-06 1.453141e-06 -1.8354828e-06 -0.0065298485 0 9187000 -0.006529851 -0.006529851 3.61221e-07 1.4654553e-06 1.4346583e-06 -1.8164507e-06 -0.006529851 0 9187100 -0.0065298534 -0.0065298534 3.5525737e-07 1.4470048e-06 1.4166067e-06 -1.7978394e-06 -0.0065298534 0 9187200 -0.0065298559 -0.0065298559 3.4943975e-07 1.4289818e-06 1.3989733e-06 -1.7796359e-06 -0.0065298559 0 9187300 -0.0065298583 -0.0065298583 3.4376394e-07 1.4113738e-06 1.3817458e-06 -1.7618277e-06 -0.0065298583 0 9187400 -0.0065298608 -0.0065298608 3.3822585e-07 1.3941683e-06 1.364912e-06 -1.7444028e-06 -0.0065298608 0 9187500 -0.0065298632 -0.0065298632 3.3282156e-07 1.3773537e-06 1.3484605e-06 -1.7273495e-06 -0.0065298632 0 9187600 -0.0065298656 -0.0065298656 3.2754725e-07 1.3609184e-06 1.33238e-06 -1.7106567e-06 -0.0065298656 0 9187700 -0.006529868 -0.006529868 3.223992e-07 1.3448514e-06 1.3166597e-06 -1.6943135e-06 -0.006529868 0 9187800 -0.0065298703 -0.0065298703 3.1737382e-07 1.3291419e-06 1.3012891e-06 -1.6783095e-06 -0.0065298703 0 9187900 -0.0065298727 -0.0065298727 3.1246765e-07 1.3137796e-06 1.2862581e-06 -1.6626347e-06 -0.0065298727 0 9188000 -0.006529875 -0.006529875 3.0767728e-07 1.2987545e-06 1.2715569e-06 -1.6472795e-06 -0.006529875 0 9188100 -0.0065298774 -0.0065298774 3.0299946e-07 1.2840569e-06 1.257176e-06 -1.6322345e-06 -0.0065298774 0 9188200 -0.0065298797 -0.0065298797 2.9843101e-07 1.2696774e-06 1.2431063e-06 -1.6174907e-06 -0.0065298797 0 9188300 -0.006529882 -0.006529882 2.9396886e-07 1.255607e-06 1.229339e-06 -1.6030394e-06 -0.006529882 0 9188400 -0.0065298843 -0.0065298843 2.8961003e-07 1.2418369e-06 1.2158654e-06 -1.5888722e-06 -0.0065298843 0 9188500 -0.0065298866 -0.0065298866 2.8535163e-07 1.2283587e-06 1.2026773e-06 -1.5749811e-06 -0.0065298866 0 9188600 -0.0065298888 -0.0065298888 2.8119087e-07 1.2151641e-06 1.1897666e-06 -1.5613582e-06 -0.0065298888 0 9188700 -0.0065298911 -0.0065298911 2.7712501e-07 1.2022453e-06 1.1771257e-06 -1.5479959e-06 -0.0065298911 0 9188800 -0.0065298933 -0.0065298933 2.7315145e-07 1.1895945e-06 1.164747e-06 -1.5348871e-06 -0.0065298933 0 9188900 -0.0065298956 -0.0065298956 2.6926762e-07 1.1772043e-06 1.1526232e-06 -1.5220246e-06 -0.0065298956 0 9189000 -0.0065298978 -0.0065298978 2.6547105e-07 1.1650675e-06 1.1407473e-06 -1.5094016e-06 -0.0065298978 0 9189041 -0.0065298987 -0.0065298987 2.6393911e-07 1.1601631e-06 1.1359482e-06 -1.5042939e-06 -0.0065298987 0 Loop time of 44.5055 on 1 procs for 10000 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652953920431 -0.00652989868222 -0.00652989870436 Force two-norm initial, final = 3.0516e-05 4.705e-06 Force max component initial, final = 2.89388e-05 8.9688e-07 Final line search alpha, max atom move = 1 8.9688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.33 | 40.33 | 40.33 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.029 | 1.029 | 1.029 | 0.0 | 2.31 Output | 0.023797 | 0.023797 | 0.023797 | 0.0 | 0.05 Modify | 0.031329 | 0.031329 | 0.031329 | 0.0 | 0.07 Other | | 3.091 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9189041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9189041 -0.0065282924 -0.0065282924 0.0024038801 -0.00077451448 0.00027334093 0.0077128138 -0.0065282924 0 9189100 -0.0065282978 -0.0065282978 2.279028e-06 -3.6084259e-05 -4.1601867e-06 4.708153e-05 -0.0065282978 0 9189200 -0.0065283026 -0.0065283026 1.5329763e-06 5.121789e-06 4.7924512e-06 -5.3153115e-06 -0.0065283026 0 9189300 -0.0065283073 -0.0065283073 1.4958357e-06 5.0428299e-06 4.6360194e-06 -5.1913421e-06 -0.0065283073 0 9189400 -0.0065283119 -0.0065283119 1.4596495e-06 4.9142912e-06 4.5177383e-06 -5.0530809e-06 -0.0065283119 0 9189500 -0.0065283164 -0.0065283164 1.4243267e-06 4.7899422e-06 4.4035261e-06 -4.9204882e-06 -0.0065283164 0 9189600 -0.0065283208 -0.0065283208 1.3898588e-06 4.6697457e-06 4.2931192e-06 -4.7932886e-06 -0.0065283208 0 9189700 -0.0065283251 -0.0065283251 1.3562362e-06 4.5535471e-06 4.186376e-06 -4.6712147e-06 -0.0065283251 0 9189800 -0.0065283293 -0.0065283293 1.3234481e-06 4.4411979e-06 4.083161e-06 -4.5540145e-06 -0.0065283293 0 9189900 -0.0065283334 -0.0065283334 1.2914829e-06 4.3325554e-06 3.9833439e-06 -4.4414505e-06 -0.0065283334 0 9190000 -0.0065283374 -0.0065283374 1.260328e-06 4.2274827e-06 3.8867997e-06 -4.3332983e-06 -0.0065283374 0 9190100 -0.0065283414 -0.0065283414 1.2299702e-06 4.1258483e-06 3.7934082e-06 -4.229346e-06 -0.0065283414 0 9190200 -0.0065283453 -0.0065283453 1.2003955e-06 4.027526e-06 3.7030542e-06 -4.1293938e-06 -0.0065283453 0 9190300 -0.0065283491 -0.0065283491 1.1715896e-06 3.9323944e-06 3.6156269e-06 -4.0332525e-06 -0.0065283491 0 9190400 -0.0065283528 -0.0065283528 1.1435378e-06 3.8403372e-06 3.5310197e-06 -3.9407435e-06 -0.0065283528 0 9190500 -0.0065283564 -0.0065283564 1.116225e-06 3.7512425e-06 3.4491304e-06 -3.851698e-06 -0.0065283564 0 9190600 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8.8033138e-07 3.0015394e-06 2.7598759e-06 -3.1204212e-06 -0.0065283901 0 9191600 -0.0065283933 -0.0065283933 8.6012451e-07 2.9387837e-06 2.7021658e-06 -3.060576e-06 -0.0065283933 0 9191700 -0.0065283963 -0.0065283963 8.4047201e-07 2.8779436e-06 2.6462152e-06 -3.0027427e-06 -0.0065283963 0 9191800 -0.0065283994 -0.0065283994 8.213593e-07 2.8189519e-06 2.5919626e-06 -2.9468366e-06 -0.0065283994 0 9191900 -0.0065284024 -0.0065284024 8.0277206e-07 2.7617442e-06 2.5393489e-06 -2.892777e-06 -0.0065284024 0 9192000 -0.0065284054 -0.0065284054 7.8469616e-07 2.7062585e-06 2.4883173e-06 -2.8404873e-06 -0.0065284054 0 9192100 -0.0065284083 -0.0065284083 7.6711779e-07 2.652435e-06 2.4388129e-06 -2.7898946e-06 -0.0065284083 0 9192200 -0.0065284112 -0.0065284112 7.5002336e-07 2.6002163e-06 2.3907832e-06 -2.7409295e-06 -0.0065284112 0 9192300 -0.0065284141 -0.0065284141 7.3339955e-07 2.5495471e-06 2.3441773e-06 -2.6935258e-06 -0.0065284141 0 9192400 -0.006528417 -0.006528417 7.1723334e-07 2.5003742e-06 2.2989464e-06 -2.6476206e-06 -0.006528417 0 9192500 -0.0065284198 -0.0065284198 7.0151196e-07 2.4526462e-06 2.2550436e-06 -2.6031539e-06 -0.0065284198 0 9192600 -0.0065284226 -0.0065284226 6.8622295e-07 2.4063139e-06 2.2124235e-06 -2.5600685e-06 -0.0065284226 0 9192700 -0.0065284254 -0.0065284254 6.7135411e-07 2.3613298e-06 2.1710425e-06 -2.5183099e-06 -0.0065284254 0 9192800 -0.0065284282 -0.0065284282 6.5689354e-07 2.317648e-06 2.1308587e-06 -2.4778261e-06 -0.0065284282 0 9192900 -0.0065284309 -0.0065284309 6.4282962e-07 2.2752246e-06 2.0918316e-06 -2.4385673e-06 -0.0065284309 0 9193000 -0.0065284336 -0.0065284336 6.2915101e-07 2.2340171e-06 2.0539223e-06 -2.4004864e-06 -0.0065284336 0 9193100 -0.0065284363 -0.0065284363 6.1584664e-07 2.1939846e-06 2.0170933e-06 -2.3635379e-06 -0.0065284363 0 9193200 -0.0065284389 -0.0065284389 6.0290574e-07 2.1550877e-06 1.9813083e-06 -2.3276788e-06 -0.0065284389 0 9193300 -0.0065284416 -0.0065284416 5.9031783e-07 2.1172886e-06 1.9465326e-06 -2.2928678e-06 -0.0065284416 0 9193400 -0.0065284442 -0.0065284442 5.7807266e-07 2.0805507e-06 1.9127327e-06 -2.2590653e-06 -0.0065284442 0 9193500 -0.0065284468 -0.0065284468 5.6616028e-07 2.0448386e-06 1.8798761e-06 -2.2262338e-06 -0.0065284468 0 9193600 -0.0065284493 -0.0065284493 5.5457101e-07 2.0101186e-06 1.8479316e-06 -2.1943372e-06 -0.0065284493 0 9193700 -0.0065284519 -0.0065284519 5.4329542e-07 1.9763578e-06 1.8168694e-06 -2.1633409e-06 -0.0065284519 0 9193800 -0.0065284544 -0.0065284544 5.3232435e-07 1.9435248e-06 1.7866603e-06 -2.1332121e-06 -0.0065284544 0 9193900 -0.006528457 -0.006528457 5.2164888e-07 1.9115892e-06 1.7572764e-06 -2.103919e-06 -0.006528457 0 9194000 -0.0065284595 -0.0065284595 5.1126035e-07 1.8805216e-06 1.7286909e-06 -2.0754315e-06 -0.0065284595 0 9194100 -0.0065284619 -0.0065284619 5.0115034e-07 1.8502938e-06 1.7008778e-06 -2.0477206e-06 -0.0065284619 0 9194200 -0.0065284644 -0.0065284644 4.9131067e-07 1.8208786e-06 1.6738121e-06 -2.0207586e-06 -0.0065284644 0 9194300 -0.0065284669 -0.0065284669 4.8173338e-07 1.7922496e-06 1.6474695e-06 -1.9945189e-06 -0.0065284669 0 9194400 -0.0065284693 -0.0065284693 4.7241077e-07 1.7643816e-06 1.6218269e-06 -1.9689761e-06 -0.0065284693 0 9194500 -0.0065284717 -0.0065284717 4.6333534e-07 1.73725e-06 1.5968617e-06 -1.9441057e-06 -0.0065284717 0 9194600 -0.0065284741 -0.0065284741 4.5449982e-07 1.7108314e-06 1.5725523e-06 -1.9198843e-06 -0.0065284741 0 9194700 -0.0065284765 -0.0065284765 4.4589714e-07 1.6851031e-06 1.5488779e-06 -1.8962896e-06 -0.0065284765 0 9194800 -0.0065284789 -0.0065284789 4.3752045e-07 1.6600429e-06 1.5258182e-06 -1.8732998e-06 -0.0065284789 0 9194900 -0.0065284812 -0.0065284812 4.2936309e-07 1.6356299e-06 1.5033538e-06 -1.8508944e-06 -0.0065284812 0 9195000 -0.0065284836 -0.0065284836 4.2141862e-07 1.6118435e-06 1.4814659e-06 -1.8290535e-06 -0.0065284836 0 9195100 -0.0065284859 -0.0065284859 4.1368078e-07 1.588664e-06 1.4601364e-06 -1.807758e-06 -0.0065284859 0 9195200 -0.0065284882 -0.0065284882 4.0614348e-07 1.5660725e-06 1.4393478e-06 -1.7869898e-06 -0.0065284882 0 9195300 -0.0065284905 -0.0065284905 3.9880084e-07 1.5440505e-06 1.4190832e-06 -1.7667311e-06 -0.0065284905 0 9195400 -0.0065284928 -0.0065284928 3.9164716e-07 1.5225803e-06 1.3993263e-06 -1.7469652e-06 -0.0065284928 0 9195500 -0.0065284951 -0.0065284951 3.8467687e-07 1.5016449e-06 1.3800614e-06 -1.7276757e-06 -0.0065284951 0 9195600 -0.0065284973 -0.0065284973 3.7788462e-07 1.4812277e-06 1.3612733e-06 -1.7088471e-06 -0.0065284973 0 9195700 -0.0065284996 -0.0065284996 3.7126519e-07 1.4613127e-06 1.3429473e-06 -1.6904644e-06 -0.0065284996 0 9195800 -0.0065285018 -0.0065285018 3.6481354e-07 1.4418845e-06 1.3250693e-06 -1.6725132e-06 -0.0065285018 0 9195900 -0.006528504 -0.006528504 3.5852475e-07 1.4229283e-06 1.3076255e-06 -1.6549796e-06 -0.006528504 0 9196000 -0.0065285062 -0.0065285062 3.5239408e-07 1.4044297e-06 1.2906029e-06 -1.6378503e-06 -0.0065285062 0 9196100 -0.0065285084 -0.0065285084 3.4641695e-07 1.3863748e-06 1.2739885e-06 -1.6211124e-06 -0.0065285084 0 9196200 -0.0065285106 -0.0065285106 3.4058888e-07 1.3687501e-06 1.2577701e-06 -1.6047536e-06 -0.0065285106 0 9196300 -0.0065285128 -0.0065285128 3.3490553e-07 1.3515428e-06 1.2419357e-06 -1.5887619e-06 -0.0065285128 0 9196400 -0.0065285149 -0.0065285149 3.2936274e-07 1.3347404e-06 1.2264738e-06 -1.573126e-06 -0.0065285149 0 9196500 -0.0065285171 -0.0065285171 3.2395642e-07 1.3183306e-06 1.2113734e-06 -1.5578347e-06 -0.0065285171 0 9196600 -0.0065285192 -0.0065285192 3.1868265e-07 1.3023019e-06 1.1966236e-06 -1.5428775e-06 -0.0065285192 0 9196700 -0.0065285214 -0.0065285214 3.1353759e-07 1.2866429e-06 1.1822141e-06 -1.5282442e-06 -0.0065285214 0 9196800 -0.0065285235 -0.0065285235 3.0851757e-07 1.2713427e-06 1.1681348e-06 -1.5139248e-06 -0.0065285235 0 9196900 -0.0065285256 -0.0065285256 3.0361899e-07 1.2563909e-06 1.154376e-06 -1.4999099e-06 -0.0065285256 0 9197000 -0.0065285277 -0.0065285277 2.9883836e-07 1.241777e-06 1.1409284e-06 -1.4861903e-06 -0.0065285277 0 9197100 -0.0065285298 -0.0065285298 2.9417233e-07 1.2274914e-06 1.1277828e-06 -1.4727572e-06 -0.0065285298 0 9197200 -0.0065285319 -0.0065285319 2.8961762e-07 1.2135244e-06 1.1149304e-06 -1.459602e-06 -0.0065285319 0 9197300 -0.0065285339 -0.0065285339 2.8517107e-07 1.1998668e-06 1.1023629e-06 -1.4467165e-06 -0.0065285339 0 9197400 -0.006528536 -0.006528536 2.8082962e-07 1.1865098e-06 1.090072e-06 -1.4340929e-06 -0.006528536 0 9197500 -0.006528538 -0.006528538 2.7659029e-07 1.1734446e-06 1.0780496e-06 -1.4217234e-06 -0.006528538 0 9197600 -0.0065285401 -0.0065285401 2.724502e-07 1.160663e-06 1.0662883e-06 -1.4096007e-06 -0.0065285401 0 9197700 -0.0065285421 -0.0065285421 2.6840655e-07 1.1481568e-06 1.0547805e-06 -1.3977176e-06 -0.0065285421 0 9197800 -0.0065285441 -0.0065285441 2.6445665e-07 1.1359183e-06 1.043519e-06 -1.3860673e-06 -0.0065285441 0 9197900 -0.0065285461 -0.0065285461 2.6059784e-07 1.1239398e-06 1.0324969e-06 -1.3746432e-06 -0.0065285461 0 9198000 -0.0065285481 -0.0065285481 2.5682762e-07 1.1122141e-06 1.0217075e-06 -1.3634388e-06 -0.0065285481 0 9198100 -0.0065285501 -0.0065285501 2.531435e-07 1.1007341e-06 1.0111442e-06 -1.3524479e-06 -0.0065285501 0 9198200 -0.0065285521 -0.0065285521 2.4954309e-07 1.089493e-06 1.0008008e-06 -1.3416645e-06 -0.0065285521 0 9198300 -0.0065285541 -0.0065285541 2.4602408e-07 1.0784841e-06 9.9067114e-07 -1.331083e-06 -0.0065285541 0 9198400 -0.006528556 -0.006528556 2.425842e-07 1.0677009e-06 9.8074929e-07 -1.3206976e-06 -0.006528556 0 9198500 -0.006528558 -0.006528558 2.392213e-07 1.0571374e-06 9.7102956e-07 -1.310503e-06 -0.006528558 0 9198600 -0.0065285599 -0.0065285599 2.3593325e-07 1.0467874e-06 9.6150642e-07 -1.3004941e-06 -0.0065285599 0 9198700 -0.0065285619 -0.0065285619 2.3271802e-07 1.0366452e-06 9.521745e-07 -1.2906656e-06 -0.0065285619 0 9198800 -0.0065285638 -0.0065285638 2.2957361e-07 1.026705e-06 9.4302861e-07 -1.2810128e-06 -0.0065285638 0 9198900 -0.0065285657 -0.0065285657 2.2649809e-07 1.0169615e-06 9.3406371e-07 -1.2715309e-06 -0.0065285657 0 9199000 -0.0065285677 -0.0065285677 2.2348961e-07 1.0074093e-06 9.2527495e-07 -1.2622154e-06 -0.0065285677 0 9199041 -0.0065285684 -0.0065285684 2.2227507e-07 1.003547e-06 9.2172136e-07 -1.2584431e-06 -0.0065285684 0 Loop time of 43.5678 on 1 procs for 10000 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652829239714 -0.00652856841489 -0.00652856843396 Force two-norm initial, final = 2.17516e-05 4.36618e-06 Force max component initial, final = 2.04411e-05 8.11884e-07 Final line search alpha, max atom move = 1 8.11884e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.985 | 38.985 | 38.985 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1289 | 1.1289 | 1.1289 | 0.0 | 2.59 Output | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.05 Modify | 0.010881 | 0.010881 | 0.010881 | 0.0 | 0.02 Other | | 3.42 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9199041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9199041 -0.0065278337 -0.0065278337 0.0011139531 -0.00095036024 7.6193637e-06 0.0042846002 -0.0065278337 0 9199100 -0.0065278362 -0.0065278362 1.3601044e-06 -2.6592303e-05 2.4852157e-06 2.81874e-05 -0.0065278362 0 9199200 -0.0065278391 -0.0065278391 9.8464844e-07 3.1843446e-06 2.8951778e-06 -3.1255771e-06 -0.0065278391 0 9199300 -0.0065278419 -0.0065278419 9.6073885e-07 3.1561629e-06 2.7950297e-06 -3.0689761e-06 -0.0065278419 0 9199400 -0.0065278447 -0.0065278447 9.3752756e-07 3.0842208e-06 2.7310988e-06 -3.002737e-06 -0.0065278447 0 9199500 -0.0065278475 -0.0065278475 9.1495212e-07 3.0144554e-06 2.6692992e-06 -2.9388982e-06 -0.0065278475 0 9199600 -0.0065278502 -0.0065278502 8.9299722e-07 2.9468973e-06 2.6094517e-06 -2.8773574e-06 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1.6874858e-07 7.9647186e-07 7.0315144e-07 -9.9337757e-07 -0.0065280298 0 9208900 -0.0065280313 -0.0065280313 1.6674225e-07 7.9009193e-07 6.9749762e-07 -9.8736281e-07 -0.0065280313 0 9209000 -0.0065280329 -0.0065280329 1.6477729e-07 7.8382761e-07 6.9194637e-07 -9.814421e-07 -0.0065280329 0 9209041 -0.0065280335 -0.0065280335 1.6398339e-07 7.8129199e-07 6.8969942e-07 -9.7904124e-07 -0.0065280335 0 Loop time of 43.7106 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652783367983 -0.00652803349748 -0.006528033513 Force two-norm initial, final = 1.28378e-05 3.93949e-06 Force max component initial, final = 1.13576e-05 7.10987e-07 Final line search alpha, max atom move = 1 7.10987e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.516 | 39.516 | 39.516 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96943 | 0.96943 | 0.96943 | 0.0 | 2.22 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.031158 | 0.031158 | 0.031158 | 0.0 | 0.07 Other | | 3.17 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9209041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9209041 -0.0065277973 -0.0065277973 0.00036019716 -0.00019442004 3.5377276e-05 0.0012396342 -0.0065277973 0 9209100 -0.0065277984 -0.0065277984 5.1325825e-07 -6.3275073e-06 5.6057252e-07 7.3067095e-06 -0.0065277984 0 9209200 -0.0065278001 -0.0065278001 3.9781214e-07 1.3950147e-06 1.2391387e-06 -1.4407171e-06 -0.0065278001 0 9209300 -0.0065278018 -0.0065278018 3.8931262e-07 1.38253e-06 1.2102314e-06 -1.4248236e-06 -0.0065278018 0 9209400 -0.0065278034 -0.0065278034 3.810663e-07 1.3593957e-06 1.1898747e-06 -1.4060715e-06 -0.0065278034 0 9209500 -0.0065278051 -0.0065278051 3.7305381e-07 1.3368951e-06 1.1701238e-06 -1.3878574e-06 -0.0065278051 0 9209600 -0.0065278068 -0.0065278068 3.6526801e-07 1.3150334e-06 1.1509335e-06 -1.3701629e-06 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-0.0065279359 0 9218900 -0.0065279371 -0.0065279371 9.8213866e-08 5.3365882e-07 4.6527479e-07 -7.0429201e-07 -0.0065279371 0 9219000 -0.0065279383 -0.0065279383 9.7367148e-08 5.3074975e-07 4.6272628e-07 -7.0137458e-07 -0.0065279383 0 9219041 -0.0065279388 -0.0065279388 9.7024311e-08 5.2956905e-07 4.6169194e-07 -7.0018805e-07 -0.0065279388 0 Loop time of 45.8051 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652779730237 -0.00652793878385 -0.00652793879591 Force two-norm initial, final = 5.30697e-06 3.47381e-06 Force max component initial, final = 3.28635e-06 5.96255e-07 Final line search alpha, max atom move = 1 5.96255e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.367 | 41.367 | 41.367 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0398 | 1.0398 | 1.0398 | 0.0 | 2.27 Output | 0.0035367 | 0.0035367 | 0.0035367 | 0.0 | 0.01 Modify | 0.031728 | 0.031728 | 0.031728 | 0.0 | 0.07 Other | | 3.363 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9219041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9219041 -0.0065281574 -0.0065281574 -0.00034024433 0.00056931777 7.3186123e-05 -0.0016632369 -0.0065281574 0 9219100 -0.0065281582 -0.0065281582 -3.6286118e-07 1.3766464e-05 -1.5067871e-06 -1.3348261e-05 -0.0065281582 0 9219200 -0.0065281594 -0.0065281594 -2.3820523e-07 -2.663314e-07 -2.8139997e-07 -1.6688434e-07 -0.0065281594 0 9219300 -0.0065281605 -0.0065281605 -2.2951732e-07 -2.7053723e-07 -2.456604e-07 -1.7235434e-07 -0.0065281605 0 9219400 -0.0065281617 -0.0065281617 -2.2113921e-07 -2.5186731e-07 -2.2884856e-07 -1.8270176e-07 -0.0065281617 0 9219500 -0.0065281629 -0.0065281629 -2.1304392e-07 -2.3376557e-07 -2.1265412e-07 -1.9271208e-07 -0.0065281629 0 9219600 -0.006528164 -0.006528164 -2.0522125e-07 -2.1626949e-07 -1.9700183e-07 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-0.0065282556 0 9228800 -0.0065282565 -0.0065282565 1.7596023e-08 2.5801409e-07 2.2767557e-07 -4.3290159e-07 -0.0065282565 0 9228900 -0.0065282574 -0.0065282574 1.799505e-08 2.5849225e-07 2.2810939e-07 -4.3261649e-07 -0.0065282574 0 9229000 -0.0065282583 -0.0065282583 1.8381667e-08 2.5894244e-07 2.2851817e-07 -4.323156e-07 -0.0065282583 0 9229041 -0.0065282587 -0.0065282587 1.8536685e-08 2.5911913e-07 2.2867873e-07 -4.3218781e-07 -0.0065282587 0 Loop time of 46.5354 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652815735578 -0.00652825864875 -0.00652825865771 Force two-norm initial, final = 5.79487e-06 2.99331e-06 Force max component initial, final = 4.40951e-06 5.14791e-07 Final line search alpha, max atom move = 1 5.14791e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.582 | 41.582 | 41.582 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.178 | 1.178 | 1.178 | 0.0 | 2.53 Output | 0.023863 | 0.023863 | 0.023863 | 0.0 | 0.05 Modify | 0.01133 | 0.01133 | 0.01133 | 0.0 | 0.02 Other | | 3.74 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9229041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9229041 -0.0065291462 -0.0065291462 -0.0013597911 0.00059950168 -6.369813e-05 -0.0046151767 -0.0065291462 0 9229100 -0.0065291479 -0.0065291479 -1.3729057e-06 2.4232713e-05 3.7597944e-06 -3.2111224e-05 -0.0065291479 0 9229200 -0.0065291492 -0.0065291492 -9.5363792e-07 -1.8377952e-06 -1.7653072e-06 7.4218862e-07 -0.0065291492 0 9229300 -0.0065291505 -0.0065291505 -9.2546207e-07 -1.8164516e-06 -1.6911142e-06 7.3117949e-07 -0.0065291505 0 9229400 -0.0065291517 -0.0065291517 -8.9827495e-07 -1.76196e-06 -1.6402574e-06 7.0739258e-07 -0.0065291517 0 9229500 -0.006529153 -0.006529153 -8.7199876e-07 -1.7090165e-06 -1.5909937e-06 6.8401388e-07 -0.006529153 0 9229600 -0.0065291542 -0.0065291542 -8.4659857e-07 -1.6576506e-06 -1.5432003e-06 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-4.1079372e-08 -1.7141291e-07 -0.0065292249 0 9238700 -0.0065292256 -0.0065292256 -8.3057221e-08 -3.8368464e-08 -3.7249687e-08 -1.7355351e-07 -0.0065292256 0 9238800 -0.0065292262 -0.0065292262 -8.1167075e-08 -3.4352362e-08 -3.3514248e-08 -1.7563462e-07 -0.0065292262 0 9238900 -0.0065292269 -0.0065292269 -7.9321089e-08 -3.0434918e-08 -2.9870541e-08 -1.7765781e-07 -0.0065292269 0 9239000 -0.0065292275 -0.0065292275 -7.7518065e-08 -2.6613497e-08 -2.6316091e-08 -1.7962461e-07 -0.0065292275 0 9239041 -0.0065292278 -0.0065292278 -7.6790976e-08 -2.5073869e-08 -2.4884006e-08 -1.8041505e-07 -0.0065292278 0 Loop time of 46.5206 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652914621029 -0.00652922776284 -0.00652922776925 Force two-norm initial, final = 1.28766e-05 2.5307e-06 Force max component initial, final = 1.22353e-05 4.30593e-07 Final line search alpha, max atom move = 1 4.30593e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.13 | 42.13 | 42.13 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.52 Output | 0.040283 | 0.040283 | 0.040283 | 0.0 | 0.09 Modify | 0.032222 | 0.032222 | 0.032222 | 0.0 | 0.07 Other | | 3.145 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9239041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239041 -0.006530747 -0.006530747 -0.0023224574 0.00066005404 -0.0002357793 -0.007391647 -0.006530747 0 9239100 -0.0065307506 -0.0065307506 -2.3829371e-06 3.5731077e-05 7.5586032e-06 -5.0438491e-05 -0.0065307506 0 9239200 -0.0065307527 -0.0065307527 -1.6914794e-06 -3.1264744e-06 -3.1773003e-06 1.2293366e-06 -0.0065307527 0 9239300 -0.0065307547 -0.0065307547 -1.6434438e-06 -3.0928392e-06 -3.0662501e-06 1.228758e-06 -0.0065307547 0 9239400 -0.0065307566 -0.0065307566 -1.5971095e-06 -3.0121634e-06 -2.9860301e-06 1.206865e-06 -0.0065307566 0 9239500 -0.0065307585 -0.0065307585 -1.5523476e-06 -2.9336466e-06 -2.9081662e-06 1.18477e-06 -0.0065307585 0 9239600 -0.0065307603 -0.0065307603 -1.5090953e-06 -2.8573335e-06 -2.8324892e-06 1.1625367e-06 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0 9248700 -0.006530831 -0.006530831 -1.9661615e-07 -3.2181241e-07 -3.1887107e-07 5.0835043e-08 -0.006530831 0 9248800 -0.0065308314 -0.0065308314 -1.9315921e-07 -3.1465508e-07 -3.1177969e-07 4.6957147e-08 -0.0065308314 0 9248900 -0.0065308319 -0.0065308319 -1.8977824e-07 -3.0765555e-07 -3.0484476e-07 4.3165592e-08 -0.0065308319 0 9249000 -0.0065308324 -0.0065308324 -1.8647126e-07 -3.0080982e-07 -2.9806226e-07 3.9458311e-08 -0.0065308324 0 9249041 -0.0065308326 -0.0065308326 -1.8513633e-07 -2.980466e-07 -2.9532459e-07 3.7962208e-08 -0.0065308326 0 Loop time of 46.5452 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653074703473 -0.00653083257193 -0.00653083257664 Force two-norm initial, final = 2.02353e-05 2.17019e-06 Force max component initial, final = 1.95938e-05 3.75729e-07 Final line search alpha, max atom move = 1 3.75729e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.662 | 41.662 | 41.662 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2026 | 1.2026 | 1.2026 | 0.0 | 2.58 Output | 0.040172 | 0.040172 | 0.040172 | 0.0 | 0.09 Modify | 0.047893 | 0.047893 | 0.047893 | 0.0 | 0.10 Other | | 3.593 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9249041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9249041 -0.0065325132 -0.0065325132 -0.002577089 0.0013343409 0.00011181677 -0.0091774247 -0.0065325132 0 9249100 -0.0065325189 -0.0065325189 -3.1337333e-06 4.8241898e-05 8.8879051e-06 -6.6531003e-05 -0.0065325189 0 9249200 -0.0065325222 -0.0065325222 -2.3361172e-06 -3.9137368e-06 -4.3752161e-06 1.2806013e-06 -0.0065325222 0 9249300 -0.0065325254 -0.0065325254 -2.2710162e-06 -3.8852529e-06 -4.2295939e-06 1.3017982e-06 -0.0065325254 0 9249400 -0.0065325284 -0.0065325284 -2.2082417e-06 -3.7912141e-06 -4.126956e-06 1.293445e-06 -0.0065325284 0 9249500 -0.0065325313 -0.0065325313 -2.14762e-06 -3.6995514e-06 -4.0272065e-06 1.2838978e-06 -0.0065325313 0 9249600 -0.0065325341 -0.0065325341 -2.089063e-06 -3.6103484e-06 -3.9301252e-06 1.2732847e-06 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-0.0065326206 0 9258700 -0.006532621 -0.006532621 -3.0574644e-07 -5.3963459e-07 -5.8533517e-07 2.0773046e-07 -0.006532621 0 9258800 -0.0065326214 -0.0065326214 -3.0089229e-07 -5.303416e-07 -5.7522267e-07 2.0288739e-07 -0.0065326214 0 9258900 -0.0065326218 -0.0065326218 -2.9614135e-07 -5.2124351e-07 -5.6532265e-07 1.9814212e-07 -0.0065326218 0 9259000 -0.0065326222 -0.0065326222 -2.9149092e-07 -5.1233548e-07 -5.5562981e-07 1.9349253e-07 -0.0065326222 0 9259041 -0.0065326224 -0.0065326224 -2.896127e-07 -5.0873702e-07 -5.5171443e-07 1.9161337e-07 -0.0065326224 0 Loop time of 46.244 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653251322645 -0.00653262240209 -0.00653262240615 Force two-norm initial, final = 2.52805e-05 2.01496e-06 Force max component initial, final = 2.4323e-05 3.17613e-07 Final line search alpha, max atom move = 1 3.17613e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.738 | 41.738 | 41.738 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0918 | 1.0918 | 1.0918 | 0.0 | 2.36 Output | 0.024657 | 0.024657 | 0.024657 | 0.0 | 0.05 Modify | 0.031736 | 0.031736 | 0.031736 | 0.0 | 0.07 Other | | 3.358 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9259041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259041 -0.0065349961 -0.0065349961 -0.0036070976 0.0014623973 -0.00016429554 -0.012119395 -0.0065349961 0 9259100 -0.0065350055 -0.0065350055 -4.1084454e-06 6.4510077e-05 1.0657565e-05 -8.7492978e-05 -0.0065350055 0 9259200 -0.0065350107 -0.0065350107 -3.0417427e-06 -4.4350906e-06 -5.6766858e-06 9.8654835e-07 -0.0065350107 0 9259300 -0.0065350157 -0.0065350157 -2.9588583e-06 -4.424906e-06 -5.4944195e-06 1.0427506e-06 -0.0065350157 0 9259400 -0.0065350205 -0.0065350205 -2.87894e-06 -4.3249633e-06 -5.3703872e-06 1.0585303e-06 -0.0065350205 0 9259500 -0.0065350251 -0.0065350251 -2.8017662e-06 -4.2273724e-06 -5.2496753e-06 1.0717491e-06 -0.0065350251 0 9259600 -0.0065350295 -0.0065350295 -2.7272232e-06 -4.1322754e-06 -5.1320075e-06 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4.0645e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.14 | 42.14 | 42.14 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0481 | 1.0481 | 1.0481 | 0.0 | 2.25 Output | 0.0035214 | 0.0035214 | 0.0035214 | 0.0 | 0.01 Modify | 0.047726 | 0.047726 | 0.047726 | 0.0 | 0.10 Other | | 3.405 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9269041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9269041 -0.0065382228 -0.0065382228 -0.0042609508 0.0016128137 -0.00016425321 -0.014231413 -0.0065382228 0 9269100 -0.006538236 -0.006538236 -4.9217298e-06 7.5463107e-05 1.4176549e-05 -0.00010440485 -0.006538236 0 9269200 -0.0065382436 -0.0065382436 -3.6890806e-06 -4.5174722e-06 -6.9265632e-06 3.7679368e-07 -0.0065382436 0 9269300 -0.006538251 -0.006538251 -3.5904928e-06 -4.5242475e-06 -6.7202173e-06 4.7298645e-07 -0.006538251 0 9269400 -0.006538258 -0.006538258 -3.4954334e-06 -4.4276502e-06 -6.5778831e-06 5.19233e-07 -0.006538258 0 9269500 -0.0065382647 -0.0065382647 -3.403642e-06 -4.3332038e-06 -6.4391542e-06 5.6143214e-07 -0.0065382647 0 9269600 -0.0065382712 -0.0065382712 -3.3149822e-06 -4.2410849e-06 -6.3037289e-06 5.9986706e-07 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-0.0065384668 0 9278700 -0.0065384675 -0.0065384675 -5.7666793e-07 -8.4770066e-07 -1.2560977e-06 3.7379461e-07 -0.0065384675 0 9278800 -0.0065384682 -0.0065384682 -5.6871825e-07 -8.3610222e-07 -1.2387767e-06 3.6872411e-07 -0.0065384682 0 9278900 -0.006538469 -0.006538469 -5.6092734e-07 -8.2472779e-07 -1.2217916e-06 3.6373737e-07 -0.006538469 0 9279000 -0.0065384697 -0.0065384697 -5.5329123e-07 -8.1357218e-07 -1.2051348e-06 3.5883325e-07 -0.0065384697 0 9279041 -0.00653847 -0.00653847 -5.5020429e-07 -8.0906045e-07 -1.1983986e-06 3.5684618e-07 -0.00653847 0 Loop time of 46.6364 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653822279599 -0.0065384699618 -0.00653846996888 Force two-norm initial, final = 3.89787e-05 2.65984e-06 Force max component initial, final = 3.76964e-05 5.89579e-07 Final line search alpha, max atom move = 1 5.89579e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.892 | 41.892 | 41.892 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2333 | 1.2333 | 1.2333 | 0.0 | 2.64 Output | 0.040824 | 0.040824 | 0.040824 | 0.0 | 0.09 Modify | 0.090002 | 0.090002 | 0.090002 | 0.0 | 0.19 Other | | 3.38 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9279041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9279041 -0.0065416939 -0.0065416939 -0.0048079768 0.001669303 -0.00011464692 -0.015978586 -0.0065416939 0 9279100 -0.0065417109 -0.0065417109 -5.5426363e-06 8.3828836e-05 1.8757091e-05 -0.00011921384 -0.0065417109 0 9279200 -0.0065417211 -0.0065417211 -4.1873267e-06 -4.0645217e-06 -8.0199634e-06 -4.7749502e-07 -0.0065417211 0 9279300 -0.0065417309 -0.0065417309 -4.0768572e-06 -4.0918845e-06 -7.7986021e-06 -3.4008491e-07 -0.0065417309 0 9279400 -0.0065417404 -0.0065417404 -3.9703517e-06 -4.0077422e-06 -7.6419431e-06 -2.613698e-07 -0.0065417404 0 9279500 -0.0065417495 -0.0065417495 -3.8675217e-06 -3.9254094e-06 -7.4890514e-06 -1.8810439e-07 -0.0065417495 0 9279600 -0.0065417582 -0.0065417582 -3.7682132e-06 -3.8450832e-06 -7.3396175e-06 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-0.0065420353 0 9288700 -0.0065420364 -0.0065420364 -6.9545767e-07 -8.3361242e-07 -1.5887164e-06 3.3595581e-07 -0.0065420364 0 9288800 -0.0065420375 -0.0065420375 -6.8636752e-07 -8.2291192e-07 -1.5680512e-06 3.3186058e-07 -0.0065420375 0 9288900 -0.0065420386 -0.0065420386 -6.7745478e-07 -8.1241199e-07 -1.5477761e-06 3.2782377e-07 -0.0065420386 0 9289000 -0.0065420397 -0.0065420397 -6.6871508e-07 -8.0210809e-07 -1.5278823e-06 3.2384517e-07 -0.0065420397 0 9289041 -0.0065420402 -0.0065420402 -6.6518083e-07 -7.9793911e-07 -1.5198341e-06 3.222307e-07 -0.0065420402 0 Loop time of 46.5424 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654169389276 -0.00654204014119 -0.00654204015188 Force two-norm initial, final = 4.37729e-05 3.27063e-06 Force max component initial, final = 4.23084e-05 7.73955e-07 Final line search alpha, max atom move = 1 7.73955e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.63 | 41.63 | 41.63 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1047 | 1.1047 | 1.1047 | 0.0 | 2.37 Output | 0.024279 | 0.024279 | 0.024279 | 0.0 | 0.05 Modify | 0.011124 | 0.011124 | 0.011124 | 0.0 | 0.02 Other | | 3.772 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9289041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9289041 -0.0065455015 -0.0065455015 -0.005095454 0.0019768693 -1.3938023e-05 -0.017249293 -0.0065455015 0 9289100 -0.0065455219 -0.0065455219 -5.9156115e-06 9.5074039e-05 1.9410849e-05 -0.00013223172 -0.0065455219 0 9289200 -0.0065455347 -0.0065455347 -4.511462e-06 -3.0839861e-06 -8.9585306e-06 -1.4918693e-06 -0.0065455347 0 9289300 -0.006545547 -0.006545547 -4.3939262e-06 -3.1489302e-06 -8.7173335e-06 -1.3155151e-06 -0.006545547 0 9289400 -0.0065455589 -0.0065455589 -4.2806194e-06 -3.0853038e-06 -8.5505075e-06 -1.2060469e-06 -0.0065455589 0 9289500 -0.0065455704 -0.0065455704 -4.1712356e-06 -3.0230012e-06 -8.3875315e-06 -1.103174e-06 -0.0065455704 0 9289600 -0.0065455815 -0.0065455815 -4.06561e-06 -2.9622663e-06 -8.2280661e-06 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-0.0065459521 0 9298700 -0.0065459537 -0.0065459537 -7.9423679e-07 -6.8726038e-07 -1.9086277e-06 2.1317769e-07 -0.0065459537 0 9298800 -0.0065459553 -0.0065459553 -7.8439756e-07 -6.7896464e-07 -1.8849591e-06 2.1073108e-07 -0.0065459553 0 9298900 -0.0065459569 -0.0065459569 -7.7474597e-07 -6.7081958e-07 -1.8617261e-06 2.0830778e-07 -0.0065459569 0 9299000 -0.0065459585 -0.0065459585 -7.6527747e-07 -6.6282187e-07 -1.8389192e-06 2.0590867e-07 -0.0065459585 0 9299041 -0.0065459592 -0.0065459592 -7.6144727e-07 -6.5958465e-07 -1.8296894e-06 2.0493219e-07 -0.0065459592 0 Loop time of 46.5028 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654550145032 -0.00654595914632 -0.00654595916193 Force two-norm initial, final = 4.73757e-05 3.9499e-06 Force max component initial, final = 4.56535e-05 9.48936e-07 Final line search alpha, max atom move = 1 9.48936e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.081 | 42.081 | 42.081 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1496 | 1.1496 | 1.1496 | 0.0 | 2.47 Output | 0.0043192 | 0.0043192 | 0.0043192 | 0.0 | 0.01 Modify | 0.092548 | 0.092548 | 0.092548 | 0.0 | 0.20 Other | | 3.175 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9299041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9299041 -0.0065496707 -0.0065496707 -0.0053851007 0.001483124 0.00042437912 -0.018062805 -0.0065496707 0 9299100 -0.0065496936 -0.0065496936 -6.0560678e-06 8.6729582e-05 3.5449667e-05 -0.00014034745 -0.0065496936 0 9299200 -0.0065497088 -0.0065497088 -4.6334397e-06 -1.7648459e-06 -9.5951151e-06 -2.540358e-06 -0.0065497088 0 9299300 -0.0065497234 -0.0065497234 -4.5138998e-06 -1.8226412e-06 -9.3854158e-06 -2.3336423e-06 -0.0065497234 0 9299400 -0.0065497376 -0.0065497376 -4.3986642e-06 -1.7840518e-06 -9.2133371e-06 -2.1986037e-06 -0.0065497376 0 9299500 -0.0065497513 -0.0065497513 -4.2874436e-06 -1.7463994e-06 -9.0449749e-06 -2.0709566e-06 -0.0065497513 0 9299600 -0.0065497645 -0.0065497645 -4.1800688e-06 -1.7098411e-06 -8.8800897e-06 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-4.2381638e-07 -2.2085261e-06 1.4550169e-08 -0.0065502325 0 9308700 -0.0065502347 -0.0065502347 -8.623086e-07 -4.1909002e-07 -2.1820739e-06 1.4238126e-08 -0.0065502347 0 9308800 -0.0065502369 -0.0065502369 -8.5221273e-07 -4.1444652e-07 -2.1560995e-06 1.39078e-08 -0.0065502369 0 9308900 -0.0065502391 -0.0065502391 -8.423051e-07 -4.0988403e-07 -2.1305925e-06 1.3561251e-08 -0.0065502391 0 9309000 -0.0065502413 -0.0065502413 -8.3258117e-07 -4.0540078e-07 -2.1055431e-06 1.3200367e-08 -0.0065502413 0 9309041 -0.0065502421 -0.0065502421 -8.2864642e-07 -4.0358514e-07 -2.0954028e-06 1.3048687e-08 -0.0065502421 0 Loop time of 46.7043 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654967067899 -0.00655024212588 -0.0065502421473 Force two-norm initial, final = 4.95666e-05 4.62856e-06 Force max component initial, final = 4.77848e-05 1.10768e-06 Final line search alpha, max atom move = 1 1.10768e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.979 | 41.979 | 41.979 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94438 | 0.94438 | 0.94438 | 0.0 | 2.02 Output | 0.060539 | 0.060539 | 0.060539 | 0.0 | 0.13 Modify | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.24 Other | | 3.607 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9309041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9309041 -0.0065541868 -0.0065541868 -0.0056405867 0.00094155055 0.00039062879 -0.018253939 -0.0065541868 0 9309100 -0.0065542109 -0.0065542109 -5.9143664e-06 8.1821003e-05 4.252023e-05 -0.00014208433 -0.0065542109 0 9309200 -0.0065542278 -0.0065542278 -4.4987812e-06 -1.8343523e-07 -9.8797146e-06 -3.4331938e-06 -0.0065542278 0 9309300 -0.0065542441 -0.0065542441 -4.3835214e-06 -2.5198127e-07 -9.6889403e-06 -3.2096427e-06 -0.0065542441 0 9309400 -0.0065542599 -0.0065542599 -4.2724341e-06 -2.4077751e-07 -9.5170665e-06 -3.0594583e-06 -0.0065542599 0 9309500 -0.0065542752 -0.0065542752 -4.1652593e-06 -2.3007187e-07 -9.3487543e-06 -2.9169516e-06 -0.0065542752 0 9309600 -0.00655429 -0.00655429 -4.061831e-06 -2.1997931e-07 -9.1838177e-06 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-0.006555055 -1.0135962e-06 -5.7643295e-08 -2.7158336e-06 -2.6731167e-07 -0.006555055 0 9317800 -0.0065550582 -0.0065550582 -1.0015725e-06 -5.7485521e-08 -2.6827329e-06 -2.6449918e-07 -0.0065550582 0 9317900 -0.0065550614 -0.0065550614 -9.8978186e-07 -5.7329019e-08 -2.6502338e-06 -2.6178271e-07 -0.0065550614 0 9318000 -0.0065550645 -0.0065550645 -9.7821817e-07 -5.7173565e-08 -2.6183236e-06 -2.5915732e-07 -0.0065550645 0 9318100 -0.0065550676 -0.0065550676 -9.6687573e-07 -5.7018952e-08 -2.5869899e-06 -2.5661831e-07 -0.0065550676 0 9318200 -0.0065550707 -0.0065550707 -9.5574896e-07 -5.6865e-08 -2.5562206e-06 -2.5416127e-07 -0.0065550707 0 9318300 -0.0065550738 -0.0065550738 -9.4483244e-07 -5.6711536e-08 -2.5260038e-06 -2.5178196e-07 -0.0065550738 0 9318400 -0.0065550768 -0.0065550768 -9.3412093e-07 -5.6558395e-08 -2.496328e-06 -2.4947641e-07 -0.0065550768 0 9318500 -0.0065550798 -0.0065550798 -9.2360934e-07 -5.6405444e-08 -2.4671818e-06 -2.4724082e-07 -0.0065550798 0 9318600 -0.0065550827 -0.0065550827 -9.1329272e-07 -5.6252529e-08 -2.438554e-06 -2.4507162e-07 -0.0065550827 0 9318700 -0.0065550856 -0.0065550856 -9.0316629e-07 -5.6099558e-08 -2.4104339e-06 -2.4296538e-07 -0.0065550856 0 9318800 -0.0065550885 -0.0065550885 -8.9322538e-07 -5.5946399e-08 -2.3828108e-06 -2.4091891e-07 -0.0065550885 0 9318900 -0.0065550914 -0.0065550914 -8.8346551e-07 -5.5792971e-08 -2.3556744e-06 -2.3892915e-07 -0.0065550914 0 9319000 -0.0065550943 -0.0065550943 -8.7388228e-07 -5.5639182e-08 -2.3290145e-06 -2.369932e-07 -0.0065550943 0 9319041 -0.0065550954 -0.0065550954 -8.7000322e-07 -5.5575992e-08 -2.3182193e-06 -2.3621436e-07 -0.0065550954 0 Loop time of 46.707 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065541868408 -0.00655509538101 -0.00655509540918 Force two-norm initial, final = 5.01086e-05 5.30799e-06 Force max component initial, final = 4.82672e-05 1.25852e-06 Final line search alpha, max atom move = 1 1.25852e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.017 | 42.017 | 42.017 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99289 | 0.99289 | 0.99289 | 0.0 | 2.13 Output | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.05 Modify | 0.012004 | 0.012004 | 0.012004 | 0.0 | 0.03 Other | | 3.66 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9319041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319041 -0.0065589775 -0.0065589775 -0.0054636717 0.00035148186 0.00076188859 -0.017504386 -0.0065589775 0 9319100 -0.0065590006 -0.0065590006 -5.3527731e-06 6.6636337e-05 5.4734838e-05 -0.00013742949 -0.0065590006 0 9319200 -0.0065590179 -0.0065590179 -4.0515115e-06 1.329843e-06 -9.541274e-06 -3.9431036e-06 -0.0065590179 0 9319300 -0.0065590346 -0.0065590346 -3.9489169e-06 1.2744225e-06 -9.39704e-06 -3.7241333e-06 -0.0065590346 0 9319400 -0.0065590509 -0.0065590509 -3.8500488e-06 1.259824e-06 -9.2341625e-06 -3.5758078e-06 -0.0065590509 0 9319500 -0.0065590667 -0.0065590667 -3.7547089e-06 1.2450946e-06 -9.0745312e-06 -3.4346902e-06 -0.0065590667 0 9319600 -0.006559082 -0.006559082 -3.6627464e-06 1.2302177e-06 -8.9180676e-06 -3.3003895e-06 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-0.0065596938 -8.5955484e-07 3.2413178e-07 -2.3973854e-06 -5.0541094e-07 -0.0065596938 0 9328800 -0.0065596971 -0.0065596971 -8.5086739e-07 3.1990458e-07 -2.3710225e-06 -5.0148426e-07 -0.0065596971 0 9328900 -0.0065597005 -0.0065597005 -8.4233306e-07 3.1575487e-07 -2.3451181e-06 -4.9763594e-07 -0.0065597005 0 9329000 -0.0065597038 -0.0065597038 -8.3394813e-07 3.1168113e-07 -2.3196627e-06 -4.9386284e-07 -0.0065597038 0 9329041 -0.0065597051 -0.0065597051 -8.3055265e-07 3.1003253e-07 -2.3093535e-06 -4.9233693e-07 -0.0065597051 0 Loop time of 46.8685 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655897745483 -0.00655970509027 -0.00655970512305 Force two-norm initial, final = 4.8196e-05 5.72482e-06 Force max component initial, final = 4.62614e-05 1.33166e-06 Final line search alpha, max atom move = 1 1.33166e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.206 | 42.206 | 42.206 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2493 | 1.2493 | 1.2493 | 0.0 | 2.67 Output | 0.036148 | 0.036148 | 0.036148 | 0.0 | 0.08 Modify | 0.031922 | 0.031922 | 0.031922 | 0.0 | 0.07 Other | | 3.345 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9329041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9329041 -0.0065632445 -0.0065632445 -0.0049087882 -0.00045553302 0.0012968976 -0.015567729 -0.0065632445 0 9329100 -0.006563264 -0.006563264 -4.3622994e-06 3.9572333e-05 6.9950441e-05 -0.00012260967 -0.006563264 0 9329200 -0.0065632795 -0.0065632795 -3.2593734e-06 2.3016296e-06 -8.2697428e-06 -3.8100071e-06 -0.0065632795 0 9329300 -0.0065632946 -0.0065632946 -3.178472e-06 2.2889666e-06 -8.2012236e-06 -3.6231589e-06 -0.0065632946 0 9329400 -0.0065633093 -0.0065633093 -3.1005109e-06 2.2561148e-06 -8.0598437e-06 -3.4978039e-06 -0.0065633093 0 9329500 -0.0065633236 -0.0065633236 -3.0253837e-06 2.223384e-06 -7.9211921e-06 -3.3783429e-06 -0.0065633236 0 9329600 -0.0065633375 -0.0065633375 -2.952967e-06 2.1909081e-06 -7.7853481e-06 -3.2644609e-06 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-0.0065641711 -0.0065641711 -7.769558e-07 6.0467926e-07 -2.2124318e-06 -7.2311483e-07 -0.0065641711 0 9338800 -0.0065641748 -0.0065641748 -7.6987791e-07 5.9754702e-07 -2.1892277e-06 -7.1795304e-07 -0.0065641748 0 9338900 -0.0065641784 -0.0065641784 -7.6291934e-07 5.9054193e-07 -2.1664218e-06 -7.1287819e-07 -0.0065641784 0 9339000 -0.006564182 -0.006564182 -7.560772e-07 5.8366145e-07 -2.1440057e-06 -7.0788735e-07 -0.006564182 0 9339041 -0.0065641834 -0.0065641834 -7.5330493e-07 5.8087589e-07 -2.1349259e-06 -7.0586473e-07 -0.0065641834 0 Loop time of 46.8481 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656324448963 -0.00656418340405 -0.00656418343963 Force two-norm initial, final = 4.31755e-05 5.96448e-06 Force max component initial, final = 4.11238e-05 1.3586e-06 Final line search alpha, max atom move = 1 1.3586e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.467 | 42.467 | 42.467 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0088 | 1.0088 | 1.0088 | 0.0 | 2.15 Output | 0.04454 | 0.04454 | 0.04454 | 0.0 | 0.10 Modify | 0.031461 | 0.031461 | 0.031461 | 0.0 | 0.07 Other | | 3.296 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9339041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9339041 -0.0065670633 -0.0065670633 -0.0039471124 -0.0014483062 0.001981981 -0.012375012 -0.0065670633 0 9339100 -0.0065670773 -0.0065670773 -3.1387015e-06 5.0204783e-07 8.7032458e-05 -9.695061e-05 -0.0065670773 0 9339200 -0.0065670894 -0.0065670894 -2.3083706e-06 2.3507361e-06 -6.2067051e-06 -3.0691428e-06 -0.0065670894 0 9339300 -0.0065671012 -0.0065671012 -2.2543685e-06 2.4153364e-06 -6.2413696e-06 -2.9370722e-06 -0.0065671012 0 9339400 -0.0065671127 -0.0065671127 -2.2022739e-06 2.3778074e-06 -6.1338504e-06 -2.8507787e-06 -0.0065671127 0 9339500 -0.006567124 -0.006567124 -2.152093e-06 2.3404375e-06 -6.0282744e-06 -2.768442e-06 -0.006567124 0 9339600 -0.0065671349 -0.0065671349 -2.103741e-06 2.3035615e-06 -5.9249299e-06 -2.6898545e-06 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-0.0065676506 -0.0065676506 -6.313868e-07 6.2537393e-07 -1.7234786e-06 -7.9605575e-07 -0.0065676506 0 9348800 -0.006567654 -0.006567654 -6.2646434e-07 6.1840892e-07 -1.7066239e-06 -7.9117804e-07 -0.006567654 0 9348900 -0.0065676574 -0.0065676574 -6.2161823e-07 6.115683e-07 -1.6900555e-06 -7.8636751e-07 -0.0065676574 0 9349000 -0.0065676607 -0.0065676607 -6.1684665e-07 6.0484948e-07 -1.6737673e-06 -7.8162218e-07 -0.0065676607 0 9349041 -0.0065676621 -0.0065676621 -6.1491144e-07 6.0212939e-07 -1.6671687e-06 -7.7969501e-07 -0.0065676621 0 Loop time of 46.7662 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656706334884 -0.00656766208987 -0.00656766212338 Force two-norm initial, final = 3.51297e-05 5.78869e-06 Force max component initial, final = 3.26758e-05 1.26855e-06 Final line search alpha, max atom move = 1 1.26855e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.254 | 42.254 | 42.254 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.137 | 1.137 | 1.137 | 0.0 | 2.43 Output | 0.04031 | 0.04031 | 0.04031 | 0.0 | 0.09 Modify | 0.031907 | 0.031907 | 0.031907 | 0.0 | 0.07 Other | | 3.303 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9349041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9349041 -0.0065695693 -0.0065695693 -0.0026008902 -0.0025269564 0.0027550711 -0.0080307854 -0.0065695693 0 9349100 -0.0065695772 -0.0065695772 -1.8542152e-06 -4.7631743e-05 0.00010379959 -6.1730495e-05 -0.0065695772 0 9349200 -0.0065695848 -0.0065695848 -1.3539823e-06 1.3882892e-06 -3.5590838e-06 -1.8911524e-06 -0.0065695848 0 9349300 -0.0065695921 -0.0065695921 -1.3271808e-06 1.560517e-06 -3.7169182e-06 -1.8251413e-06 -0.0065695921 0 9349400 -0.0065695994 -0.0065695994 -1.3011866e-06 1.5347488e-06 -3.6537918e-06 -1.7845168e-06 -0.0065695994 0 9349500 -0.0065696064 -0.0065696064 -1.2761226e-06 1.5088546e-06 -3.5915236e-06 -1.7456988e-06 -0.0065696064 0 9349600 -0.0065696134 -0.0065696134 -1.2519475e-06 1.4834068e-06 -3.5306508e-06 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-0.0065699883 0 9358700 -0.0065699911 -0.0065699911 -4.7422621e-07 4.0678756e-07 -1.1141576e-06 -7.1530856e-07 -0.0065699911 0 9358800 -0.006569994 -0.006569994 -4.7123595e-07 4.0254615e-07 -1.1045071e-06 -7.1174686e-07 -0.006569994 0 9358900 -0.0065699968 -0.0065699968 -4.6828565e-07 3.9838073e-07 -1.0950156e-06 -7.0822204e-07 -0.0065699968 0 9359000 -0.0065699996 -0.0065699996 -4.6537441e-07 3.9428971e-07 -1.0856797e-06 -7.0473323e-07 -0.0065699996 0 9359041 -0.0065700007 -0.0065700007 -4.641919e-07 3.9263351e-07 -1.0818962e-06 -7.0331304e-07 -0.0065700007 0 Loop time of 46.908 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656956925045 -0.00657000069473 -0.00657000072265 Force two-norm initial, final = 2.49748e-05 5.28345e-06 Force max component initial, final = 2.11981e-05 1.08785e-06 Final line search alpha, max atom move = 1 1.08785e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.784 | 41.784 | 41.784 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.355 | 1.355 | 1.355 | 0.0 | 2.89 Output | 0.023895 | 0.023895 | 0.023895 | 0.0 | 0.05 Modify | 0.093201 | 0.093201 | 0.093201 | 0.0 | 0.20 Other | | 3.652 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9359041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9359041 -0.0065704896 -0.0065704896 -0.00066063376 -0.0032746955 0.0036816351 -0.0023888409 -0.0065704896 0 9359100 -0.0065704934 -0.0065704934 -7.0073509e-07 -9.7426978e-05 0.00011404399 -1.8719217e-05 -0.0065704934 0 9359200 -0.0065704969 -0.0065704969 -6.2565966e-07 9.9475709e-08 -1.1216267e-06 -8.5482799e-07 -0.0065704969 0 9359300 -0.0065705005 -0.0065705005 -6.1847685e-07 3.8301093e-07 -1.3947539e-06 -8.4368762e-07 -0.0065705005 0 9359400 -0.006570504 -0.006570504 -6.1128588e-07 3.768118e-07 -1.3748258e-06 -8.3584364e-07 -0.006570504 0 9359500 -0.0065705074 -0.0065705074 -6.0429765e-07 3.6995119e-07 -1.3545774e-06 -8.2826671e-07 -0.0065705074 0 9359600 -0.0065705108 -0.0065705108 -5.9750441e-07 3.6323469e-07 -1.3347918e-06 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-0.0065709787 -0.0065709787 -3.2893497e-07 1.0317022e-07 -5.569909e-07 -5.3298423e-07 -0.0065709787 0 9368800 -0.0065709808 -0.0065709808 -3.2738957e-07 1.0213336e-07 -5.5333253e-07 -5.3096954e-07 -0.0065709808 0 9368900 -0.0065709828 -0.0065709828 -3.2585963e-07 1.0111524e-07 -5.4972682e-07 -5.2896732e-07 -0.0065709828 0 9369000 -0.0065709849 -0.0065709849 -3.2434488e-07 1.0011545e-07 -5.4617269e-07 -5.269774e-07 -0.0065709849 0 9369041 -0.0065709857 -0.0065709857 -3.2372816e-07 9.9710738e-08 -5.4473016e-07 -5.2616506e-07 -0.0065709857 0 Loop time of 46.8113 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657048955294 -0.00657098571478 -0.00657098573521 Force two-norm initial, final = 1.56498e-05 4.51997e-06 Force max component initial, final = 9.716e-06 8.72429e-07 Final line search alpha, max atom move = 1 8.72429e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.248 | 42.248 | 42.248 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0936 | 1.0936 | 1.0936 | 0.0 | 2.34 Output | 0.003474 | 0.003474 | 0.003474 | 0.0 | 0.01 Modify | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.18 Other | | 3.382 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9369041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9369041 -0.0065702779 -0.0065702779 0.00092881542 -0.0040508554 0.0042693738 0.0025679279 -0.0065702779 0 9369100 -0.0065702814 -0.0065702814 2.398437e-08 -0.00013864346 0.00011970488 1.9010535e-05 -0.0065702814 0 9369200 -0.0065702833 -0.0065702833 -2.4092456e-07 -4.4734998e-07 2.8302621e-07 -5.5844991e-07 -0.0065702833 0 9369300 -0.0065702851 -0.0065702851 -2.4084968e-07 -8.3375291e-08 -7.3419615e-08 -5.6575414e-07 -0.0065702851 0 9369400 -0.006570287 -0.006570287 -2.405363e-07 -8.2594289e-08 -7.8508944e-08 -5.6050567e-07 -0.006570287 0 9369500 -0.0065702888 -0.0065702888 -2.402258e-07 -8.2802553e-08 -8.2477571e-08 -5.5539726e-07 -0.0065702888 0 9369600 -0.0065702906 -0.0065702906 -2.3991785e-07 -8.3003719e-08 -8.6312891e-08 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-0.0065704278 -2.0006113e-07 -7.7295074e-08 -1.7626973e-07 -3.4661857e-07 -0.0065704278 0 9378700 -0.0065704291 -0.0065704291 -1.9954818e-07 -7.7121165e-08 -1.7610828e-07 -3.454151e-07 -0.0065704291 0 9378800 -0.0065704305 -0.0065704305 -1.990358e-07 -7.6946875e-08 -1.7593944e-07 -3.4422109e-07 -0.0065704305 0 9378900 -0.0065704318 -0.0065704318 -1.9852403e-07 -7.677224e-08 -1.7576348e-07 -3.4303636e-07 -0.0065704318 0 9379000 -0.0065704331 -0.0065704331 -1.980129e-07 -7.6597291e-08 -1.7558065e-07 -3.4186075e-07 -0.0065704331 0 9379041 -0.0065704336 -0.0065704336 -1.9780353e-07 -7.6525477e-08 -1.7550375e-07 -3.4138136e-07 -0.0065704336 0 Loop time of 46.6591 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657027793542 -0.00657043356886 -0.00657043358179 Force two-norm initial, final = 1.74887e-05 3.59635e-06 Force max component initial, final = 1.1266e-05 6.78671e-07 Final line search alpha, max atom move = 1 6.78671e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.627 | 41.627 | 41.627 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.338 | 1.338 | 1.338 | 0.0 | 2.87 Output | 0.017767 | 0.017767 | 0.017767 | 0.0 | 0.04 Modify | 0.084295 | 0.084295 | 0.084295 | 0.0 | 0.18 Other | | 3.592 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9379041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9379041 -0.0065689342 -0.0065689342 0.0019477749 -0.0047239738 0.0044207378 0.0061465608 -0.0065689342 0 9379100 -0.0065689396 -0.0065689396 4.0840864e-07 -0.00016410051 0.00011949286 4.5832869e-05 -0.0065689396 0 9379200 -0.0065689418 -0.0065689418 -7.1217062e-08 3.4743275e-07 4.8234202e-07 -1.043426e-06 -0.0065689418 0 9379300 -0.0065689439 -0.0065689439 -6.9303583e-08 7.3094516e-07 9.2756826e-08 -1.0316127e-06 -0.0065689439 0 9379400 -0.006568946 -0.006568946 -6.7449999e-08 7.0924476e-07 8.8527298e-08 -1.0001221e-06 -0.006568946 0 9379500 -0.006568948 -0.006568948 -6.5853398e-08 6.8707605e-07 8.5436907e-08 -9.7007315e-07 -0.006568948 0 9379600 -0.0065689499 -0.0065689499 -6.4493721e-08 6.6552858e-07 8.2385352e-08 -9.413951e-07 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-0.0065690475 -1.0252989e-07 -2.721493e-08 -3.7642882e-08 -2.4273186e-07 -0.0065690475 0 9388800 -0.0065690483 -0.0065690483 -1.026636e-07 -2.8881361e-08 -3.7941778e-08 -2.4116765e-07 -0.0065690483 0 9388900 -0.0065690491 -0.0065690491 -1.0278972e-07 -3.0503803e-08 -3.8231598e-08 -2.3963377e-07 -0.0065690491 0 9389000 -0.0065690499 -0.0065690499 -1.0290845e-07 -3.2083441e-08 -3.8512574e-08 -2.3812932e-07 -0.0065690499 0 9389041 -0.0065690502 -0.0065690502 -1.0295502e-07 -3.2718986e-08 -3.8625268e-08 -2.375208e-07 -0.0065690502 0 Loop time of 46.6703 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656893422859 -0.00656905020555 -0.00656905021342 Force two-norm initial, final = 2.40284e-05 2.80574e-06 Force max component initial, final = 1.62201e-05 5.38318e-07 Final line search alpha, max atom move = 1 5.38318e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.328 | 42.328 | 42.328 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2023 | 1.2023 | 1.2023 | 0.0 | 2.58 Output | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.05 Modify | 0.053484 | 0.053484 | 0.053484 | 0.0 | 0.11 Other | | 3.062 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9389041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9389041 -0.0065666629 -0.0065666629 0.0031843663 -0.0049742002 0.004993391 0.0095339082 -0.0065666629 0 9389100 -0.0065666716 -0.0065666716 7.8017906e-07 -0.00018485121 0.00012027568 6.691607e-05 -0.0065666716 0 9389200 -0.0065666751 -0.0065666751 3.80737e-08 2.2247512e-06 -1.3676912e-07 -1.9737609e-06 -0.0065666751 0 9389300 -0.0065666785 -0.0065666785 4.3907945e-08 2.5947935e-06 -5.3848183e-07 -1.9245878e-06 -0.0065666785 0 9389400 -0.0065666817 -0.0065666817 4.9218267e-08 2.5231106e-06 -5.2211915e-07 -1.8533366e-06 -0.0065666817 0 9389500 -0.0065666847 -0.0065666847 5.3881459e-08 2.4524074e-06 -5.0524972e-07 -1.7855133e-06 -0.0065666847 0 9389600 -0.0065666876 -0.0065666876 5.7948078e-08 2.3838255e-06 -4.8905971e-07 -1.7209216e-06 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-5.8624018e-08 -2.3083602e-07 -0.0065667816 0 9398800 -0.0065667821 -0.0065667821 -2.5180796e-08 2.1020014e-07 -5.7673503e-08 -2.2806902e-07 -0.0065667821 0 9398900 -0.0065667826 -0.0065667826 -2.5796696e-08 2.0472136e-07 -5.6745103e-08 -2.2536635e-07 -0.0065667826 0 9399000 -0.0065667831 -0.0065667831 -2.6398371e-08 1.9936917e-07 -5.5838208e-08 -2.2272607e-07 -0.0065667831 0 9399041 -0.0065667833 -0.0065667833 -2.6641016e-08 1.9721058e-07 -5.5472457e-08 -2.2166117e-07 -0.0065667833 0 Loop time of 46.5473 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656666285081 -0.00656678331146 -0.00656678331648 Force two-norm initial, final = 3.18809e-05 2.23988e-06 Force max component initial, final = 2.51617e-05 4.15059e-07 Final line search alpha, max atom move = 1 4.15059e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.738 | 41.738 | 41.738 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3206 | 1.3206 | 1.3206 | 0.0 | 2.84 Output | 0.064684 | 0.064684 | 0.064684 | 0.0 | 0.14 Modify | 0.051723 | 0.051723 | 0.051723 | 0.0 | 0.11 Other | | 3.372 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9399041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9399041 -0.0065646967 -0.0065646967 0.0027289056 -0.0053232772 0.0040091128 0.0095008811 -0.0065646967 0 9399100 -0.0065647057 -0.0065647057 8.1470571e-07 -0.00017366203 0.00010721097 6.889517e-05 -0.0065647057 0 9399200 -0.0065647099 -0.0065647099 1.7781641e-07 4.157419e-06 -9.6556961e-07 -2.6584002e-06 -0.0065647099 0 9399300 -0.0065647139 -0.0065647139 1.8323396e-07 4.4437554e-06 -1.3155908e-06 -2.5784627e-06 -0.0065647139 0 9399400 -0.0065647177 -0.0065647177 1.8787082e-07 4.320513e-06 -1.275839e-06 -2.4810616e-06 -0.0065647177 0 9399500 -0.0065647213 -0.0065647213 1.9172975e-07 4.2000555e-06 -1.2364855e-06 -2.3883808e-06 -0.0065647213 0 9399600 -0.0065647248 -0.0065647248 1.9487662e-07 4.0833811e-06 -1.1986141e-06 -2.3001372e-06 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0 9408800 -0.0065648205 -0.0065648205 2.5124649e-08 4.7063825e-07 -1.3811869e-07 -2.5714561e-07 -0.0065648205 0 9408900 -0.0065648209 -0.0065648209 2.4165395e-08 4.6160182e-07 -1.3569426e-07 -2.5341137e-07 -0.0065648209 0 9409000 -0.0065648213 -0.0065648213 2.3226752e-08 4.5276881e-07 -1.3332496e-07 -2.4976359e-07 -0.0065648213 0 9409041 -0.0065648214 -0.0065648214 2.2847772e-08 4.4920482e-07 -1.3236911e-07 -2.4829239e-07 -0.0065648214 0 Loop time of 46.7667 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656469670797 -0.00656482141972 -0.00656482142354 Force two-norm initial, final = 3.13601e-05 1.9548e-06 Force max component initial, final = 2.50793e-05 3.4019e-07 Final line search alpha, max atom move = 1 3.4019e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.077 | 42.077 | 42.077 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1255 | 1.1255 | 1.1255 | 0.0 | 2.41 Output | 0.044177 | 0.044177 | 0.044177 | 0.0 | 0.09 Modify | 0.072852 | 0.072852 | 0.072852 | 0.0 | 0.16 Other | | 3.448 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9409041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9409041 -0.0065624343 -0.0065624343 0.0032196944 -0.0040138744 0.0035696869 0.010103271 -0.0065624343 0 9409100 -0.0065624429 -0.0065624429 1.0515705e-06 -0.0001440075 7.8207397e-05 6.8954817e-05 -0.0065624429 0 9409200 -0.0065624472 -0.0065624472 3.2716603e-07 5.6777379e-06 -1.6476053e-06 -3.0486346e-06 -0.0065624472 0 9409300 -0.0065624514 -0.0065624514 3.2932178e-07 5.8444664e-06 -1.9008648e-06 -2.9556363e-06 -0.0065624514 0 9409400 -0.0065624554 -0.0065624554 3.3067984e-07 5.6829664e-06 -1.8443742e-06 -2.8465527e-06 -0.0065624554 0 9409500 -0.0065624591 -0.0065624591 3.3134258e-07 5.5257915e-06 -1.7890839e-06 -2.7426798e-06 -0.0065624591 0 9409600 -0.0065624627 -0.0065624627 3.3137555e-07 5.3736659e-06 -1.7358328e-06 -2.6437064e-06 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-0.0065624886 0 9410600 -0.0065624909 -0.0065624909 3.0823244e-07 4.0941867e-06 -1.2981284e-06 -1.871361e-06 -0.0065624909 0 9410700 -0.0065624932 -0.0065624932 3.0442808e-07 3.9872291e-06 -1.2623498e-06 -1.811595e-06 -0.0065624932 0 9410800 -0.0065624953 -0.0065624953 3.0047071e-07 3.8835765e-06 -1.2277941e-06 -1.7543702e-06 -0.0065624953 0 9410900 -0.0065624973 -0.0065624973 2.9638221e-07 3.783116e-06 -1.1944123e-06 -1.6995571e-06 -0.0065624973 0 9411000 -0.0065624993 -0.0065624993 2.9218258e-07 3.6857391e-06 -1.1621576e-06 -1.6470337e-06 -0.0065624993 0 9411100 -0.0065625012 -0.0065625012 2.8789014e-07 3.5913412e-06 -1.1309856e-06 -1.5966852e-06 -0.0065625012 0 9411200 -0.006562503 -0.006562503 2.835216e-07 3.4998214e-06 -1.1008537e-06 -1.548403e-06 -0.006562503 0 9411300 -0.0065625047 -0.0065625047 2.7909222e-07 3.4110827e-06 -1.0717213e-06 -1.5020848e-06 -0.0065625047 0 9411400 -0.0065625064 -0.0065625064 2.7461589e-07 3.3250314e-06 -1.0435496e-06 -1.4576342e-06 -0.0065625064 0 9411500 -0.006562508 -0.006562508 2.7010525e-07 3.2415773e-06 -1.0163016e-06 -1.41496e-06 -0.006562508 0 9411600 -0.0065625096 -0.0065625096 2.6557182e-07 3.1606334e-06 -9.8994184e-07 -1.3739761e-06 -0.0065625096 0 9411700 -0.0065625111 -0.0065625111 2.61026e-07 3.082116e-06 -9.6443657e-07 -1.3346014e-06 -0.0065625111 0 9411800 -0.0065625126 -0.0065625126 2.5647725e-07 3.0059442e-06 -9.3975338e-07 -1.2967591e-06 -0.0065625126 0 9411900 -0.006562514 -0.006562514 2.5193412e-07 2.9320402e-06 -9.1586132e-07 -1.2603765e-06 -0.006562514 0 9412000 -0.0065625154 -0.0065625154 2.4740429e-07 2.8603287e-06 -8.9273077e-07 -1.225385e-06 -0.0065625154 0 9412100 -0.0065625167 -0.0065625167 2.4289472e-07 2.7907373e-06 -8.7033338e-07 -1.1917198e-06 -0.0065625167 0 9412200 -0.006562518 -0.006562518 2.3841164e-07 2.7231962e-06 -8.4864201e-07 -1.1593193e-06 -0.006562518 0 9412300 -0.0065625192 -0.0065625192 2.3396061e-07 2.657638e-06 -8.2763067e-07 -1.1281255e-06 -0.0065625192 0 9412400 -0.0065625204 -0.0065625204 2.295466e-07 2.5939976e-06 -8.0727448e-07 -1.0980833e-06 -0.0065625204 0 9412500 -0.0065625216 -0.0065625216 2.2517406e-07 2.5322124e-06 -7.8754958e-07 -1.0691406e-06 -0.0065625216 0 9412600 -0.0065625227 -0.0065625227 2.2084691e-07 2.4722218e-06 -7.6843311e-07 -1.041248e-06 -0.0065625227 0 9412700 -0.0065625238 -0.0065625238 2.1656857e-07 2.4139675e-06 -7.4990315e-07 -1.0143587e-06 -0.0065625238 0 9412800 -0.0065625249 -0.0065625249 2.1234208e-07 2.3573931e-06 -7.319387e-07 -9.8842818e-07 -0.0065625249 0 9412900 -0.0065625259 -0.0065625259 2.0817007e-07 2.3024443e-06 -7.1451959e-07 -9.6341448e-07 -0.0065625259 0 9413000 -0.0065625269 -0.0065625269 2.0405481e-07 2.2490685e-06 -6.976265e-07 -9.3927759e-07 -0.0065625269 0 9413100 -0.0065625279 -0.0065625279 1.9999827e-07 2.1972153e-06 -6.8124086e-07 -9.1597959e-07 -0.0065625279 0 9413200 -0.0065625289 -0.0065625289 1.9600206e-07 2.1468355e-06 -6.6534486e-07 -8.934845e-07 -0.0065625289 0 9413300 -0.0065625298 -0.0065625298 1.9206756e-07 2.0978822e-06 -6.4992141e-07 -8.7175811e-07 -0.0065625298 0 9413400 -0.0065625307 -0.0065625307 1.8819588e-07 2.0503097e-06 -6.349541e-07 -8.5076794e-07 -0.0065625307 0 9413500 -0.0065625316 -0.0065625316 1.8438793e-07 2.004074e-06 -6.2042713e-07 -8.3048309e-07 -0.0065625316 0 9413600 -0.0065625325 -0.0065625325 1.8064436e-07 1.9591327e-06 -6.0632536e-07 -8.1087423e-07 -0.0065625325 0 9413700 -0.0065625333 -0.0065625333 1.7696567e-07 1.9154447e-06 -5.9263424e-07 -7.9191342e-07 -0.0065625333 0 9413800 -0.0065625341 -0.0065625341 1.7335219e-07 1.8729704e-06 -5.7933975e-07 -7.7357408e-07 -0.0065625341 0 9413900 -0.0065625349 -0.0065625349 1.6980406e-07 1.8316716e-06 -5.6642847e-07 -7.5583095e-07 -0.0065625349 0 9414000 -0.0065625357 -0.0065625357 1.6632131e-07 1.7915113e-06 -5.5388743e-07 -7.3865994e-07 -0.0065625357 0 9414100 -0.0065625365 -0.0065625365 1.6290382e-07 1.7524538e-06 -5.4170421e-07 -7.2203813e-07 -0.0065625365 0 9414200 -0.0065625372 -0.0065625372 1.5955138e-07 1.7144646e-06 -5.2986683e-07 -7.0594366e-07 -0.0065625372 0 9414300 -0.006562538 -0.006562538 1.5626367e-07 1.6775105e-06 -5.1836377e-07 -6.903557e-07 -0.006562538 0 9414400 -0.0065625387 -0.0065625387 1.5304025e-07 1.6415591e-06 -5.0718395e-07 -6.7525443e-07 -0.0065625387 0 9414500 -0.0065625394 -0.0065625394 1.4988062e-07 1.6065795e-06 -4.9631672e-07 -6.6062091e-07 -0.0065625394 0 9414600 -0.0065625401 -0.0065625401 1.4678421e-07 1.5725415e-06 -4.8575179e-07 -6.4643709e-07 -0.0065625401 0 9414700 -0.0065625408 -0.0065625408 1.4375037e-07 1.5394161e-06 -4.7547929e-07 -6.3268571e-07 -0.0065625408 0 9414800 -0.0065625414 -0.0065625414 1.407784e-07 1.5071752e-06 -4.6548968e-07 -6.1935033e-07 -0.0065625414 0 9414900 -0.0065625421 -0.0065625421 1.3786756e-07 1.4757917e-06 -4.5577378e-07 -6.0641525e-07 -0.0065625421 0 9415000 -0.0065625427 -0.0065625427 1.3501703e-07 1.4452393e-06 -4.4632278e-07 -5.9386544e-07 -0.0065625427 0 9415100 -0.0065625433 -0.0065625433 1.32226e-07 1.4154927e-06 -4.3712815e-07 -5.8168656e-07 -0.0065625433 0 9415200 -0.0065625439 -0.0065625439 1.2949358e-07 1.3865273e-06 -4.2818168e-07 -5.6986491e-07 -0.0065625439 0 9415300 -0.0065625445 -0.0065625445 1.2681889e-07 1.3583195e-06 -4.1947545e-07 -5.5838739e-07 -0.0065625445 0 9415400 -0.0065625451 -0.0065625451 1.24201e-07 1.3308463e-06 -4.1100187e-07 -5.4724144e-07 -0.0065625451 0 9415500 -0.0065625457 -0.0065625457 1.2163897e-07 1.3040856e-06 -4.0275357e-07 -5.364151e-07 -0.0065625457 0 9415600 -0.0065625463 -0.0065625463 1.1913185e-07 1.2780159e-06 -3.9472345e-07 -5.2589686e-07 -0.0065625463 0 9415700 -0.0065625468 -0.0065625468 1.1667867e-07 1.2526164e-06 -3.8690466e-07 -5.1567573e-07 -0.0065625468 0 9415800 -0.0065625474 -0.0065625474 1.1427845e-07 1.2278672e-06 -3.7929062e-07 -5.0574119e-07 -0.0065625474 0 9415900 -0.0065625479 -0.0065625479 1.119302e-07 1.2037487e-06 -3.7187497e-07 -4.9608317e-07 -0.0065625479 0 9416000 -0.0065625484 -0.0065625484 1.0963295e-07 1.1802424e-06 -3.6465155e-07 -4.86692e-07 -0.0065625484 0 9416100 -0.0065625489 -0.0065625489 1.0738569e-07 1.1573299e-06 -3.5761445e-07 -4.7755841e-07 -0.0065625489 0 9416200 -0.0065625495 -0.0065625495 1.0518745e-07 1.1349938e-06 -3.5075792e-07 -4.6867354e-07 -0.0065625495 0 9416300 -0.00656255 -0.00656255 1.0303723e-07 1.113217e-06 -3.4407646e-07 -4.6002886e-07 -0.00656255 0 9416400 -0.0065625505 -0.0065625505 1.0093406e-07 1.0919831e-06 -3.3756472e-07 -4.5161622e-07 -0.0065625505 0 9416500 -0.0065625509 -0.0065625509 9.8876952e-08 1.0712762e-06 -3.3121756e-07 -4.4342776e-07 -0.0065625509 0 9416600 -0.0065625514 -0.0065625514 9.686494e-08 1.0510808e-06 -3.2503001e-07 -4.3545598e-07 -0.0065625514 0 9416700 -0.0065625519 -0.0065625519 9.4897072e-08 1.0313821e-06 -3.1899726e-07 -4.2769363e-07 -0.0065625519 0 9416738 -0.0065625521 -0.0065625521 9.4179953e-08 1.0242166e-06 -3.1680344e-07 -4.2487326e-07 -0.0065625521 0 Loop time of 35.8055 on 1 procs for 7697 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656243431588 -0.00656255206758 -0.00656255206758 Force two-norm initial, final = 3.0979e-05 2.16079e-06 Force max component initial, final = 2.66739e-05 3.90846e-07 Final line search alpha, max atom move = 0.5 1.95423e-07 Iterations, force evaluations = 7697 7698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.053 | 32.053 | 32.053 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0806 | 1.0806 | 1.0806 | 0.0 | 3.02 Output | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 0.01 Modify | 0.069705 | 0.069705 | 0.069705 | 0.0 | 0.19 Other | | 2.599 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9416738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9416738 -0.0065605537 -0.0065605537 0.0027097766 -0.0035945903 0.0032123353 0.0085115848 -0.0065605537 0 9416800 -0.0065605606 -0.0065605606 8.3968845e-07 -0.00010249154 6.1234967e-05 4.3775635e-05 -0.0065605606 0 9416900 -0.0065605647 -0.0065605647 4.4695657e-07 6.5046578e-06 -2.0413217e-06 -3.1224663e-06 -0.0065605647 0 9417000 -0.0065605686 -0.0065605686 4.4476166e-07 6.5681553e-06 -2.2124947e-06 -3.0213756e-06 -0.0065605686 0 9417100 -0.0065605723 -0.0065605723 4.4193593e-07 6.388689e-06 -2.1483523e-06 -2.914529e-06 -0.0065605723 0 9417200 -0.0065605759 -0.0065605759 4.3862462e-07 6.2143905e-06 -2.0858601e-06 -2.8126566e-06 -0.0065605759 0 9417300 -0.0065605793 -0.0065605793 4.348818e-07 6.0457353e-06 -2.0256269e-06 -2.715463e-06 -0.0065605793 0 9417400 -0.0065605825 -0.0065605825 4.3075675e-07 5.882523e-06 -1.9675588e-06 -2.6226939e-06 -0.0065605825 0 9417500 -0.0065605856 -0.0065605856 4.2629469e-07 5.7245593e-06 -1.9115645e-06 -2.5341107e-06 -0.0065605856 0 9417600 -0.0065605886 -0.0065605886 4.2153705e-07 5.5716576e-06 -1.8575573e-06 -2.4494891e-06 -0.0065605886 0 9417700 -0.0065605914 -0.0065605914 4.1652179e-07 5.4236381e-06 -1.8054544e-06 -2.3686183e-06 -0.0065605914 0 9417800 -0.0065605941 -0.0065605941 4.1128365e-07 5.2803283e-06 -1.7551773e-06 -2.2913e-06 -0.0065605941 0 9417900 -0.0065605967 -0.0065605967 4.0585441e-07 5.1415621e-06 -1.7066509e-06 -2.2173479e-06 -0.0065605967 0 9418000 -0.0065605992 -0.0065605992 4.0026309e-07 5.0071798e-06 -1.659804e-06 -2.1465865e-06 -0.0065605992 0 9418100 -0.0065606016 -0.0065606016 3.945362e-07 4.8770278e-06 -1.6145684e-06 -2.0788508e-06 -0.0065606016 0 9418200 -0.0065606039 -0.0065606039 3.8869792e-07 4.7509584e-06 -1.5708794e-06 -2.0139853e-06 -0.0065606039 0 9418300 -0.0065606061 -0.0065606061 3.8277024e-07 4.6288294e-06 -1.528675e-06 -1.9518437e-06 -0.0065606061 0 9418400 -0.0065606083 -0.0065606083 3.7677321e-07 4.510504e-06 -1.4878964e-06 -1.8922879e-06 -0.0065606083 0 9418500 -0.0065606103 -0.0065606103 3.7072503e-07 4.3958504e-06 -1.4484872e-06 -1.8351882e-06 -0.0065606103 0 9418600 -0.0065606123 -0.0065606123 3.646422e-07 4.284742e-06 -1.4103936e-06 -1.7804218e-06 -0.0065606123 0 9418700 -0.0065606142 -0.0065606142 3.5853969e-07 4.1770567e-06 -1.3735643e-06 -1.7278733e-06 -0.0065606142 0 9418800 -0.006560616 -0.006560616 3.5243102e-07 4.0726771e-06 -1.3379503e-06 -1.6774337e-06 -0.006560616 0 9418900 -0.0065606178 -0.0065606178 3.463284e-07 3.97149e-06 -1.3035048e-06 -1.629e-06 -0.0065606178 0 9418972 -0.006560619 -0.006560619 3.4200529e-07 3.9015254e-06 -1.2797332e-06 -1.5957763e-06 -0.006560619 0 Loop time of 10.4692 on 1 procs for 2234 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656055366407 -0.00656061898734 -0.00656061898734 Force two-norm initial, final = 2.66698e-05 4.11329e-06 Force max component initial, final = 2.24762e-05 1.25351e-06 Final line search alpha, max atom move = 0.5 6.26755e-07 Iterations, force evaluations = 2234 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2614 | 9.2614 | 9.2614 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26053 | 0.26053 | 0.26053 | 0.0 | 2.49 Output | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.01 Modify | 0.0024633 | 0.0024633 | 0.0024633 | 0.0 | 0.02 Other | | 0.944 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9418972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418972 -0.0065589216 -0.0065589216 0.0023270087 -0.0025687109 0.0022408873 0.0073088498 -0.0065589216 0 9419000 -0.0065589262 -0.0065589262 4.1796273e-05 -0.00068507403 0.00020533476 0.00060512809 -0.0065589262 0 9419100 -0.0065589326 -0.0065589326 5.2906297e-07 8.0173751e-06 -2.1075409e-06 -4.3226453e-06 -0.0065589326 0 9419200 -0.0065589386 -0.0065589386 5.3023607e-07 9.0977585e-06 -3.1518015e-06 -4.3552487e-06 -0.0065589386 0 9419300 -0.0065589443 -0.0065589443 5.2999498e-07 8.847895e-06 -3.0610388e-06 -4.1968712e-06 -0.0065589443 0 9419400 -0.0065589497 -0.0065589497 5.2887816e-07 8.6029876e-06 -2.970233e-06 -4.0461201e-06 -0.0065589497 0 9419500 -0.0065589549 -0.0065589549 5.2697642e-07 8.3662302e-06 -2.8828096e-06 -3.9024914e-06 -0.0065589549 0 9419600 -0.0065589599 -0.0065589599 5.243708e-07 8.1373288e-06 -2.7986293e-06 -3.7655871e-06 -0.0065589599 0 9419700 -0.0065589646 -0.0065589646 5.2113566e-07 7.9159918e-06 -2.71755e-06 -3.6350348e-06 -0.0065589646 0 9419800 -0.0065589691 -0.0065589691 5.1733928e-07 7.7019394e-06 -2.6394368e-06 -3.5104848e-06 -0.0065589691 0 9419900 -0.0065589735 -0.0065589735 5.1304426e-07 7.4949035e-06 -2.5641615e-06 -3.3916092e-06 -0.0065589735 0 9420000 -0.0065589776 -0.0065589776 5.08308e-07 7.2946265e-06 -2.4916025e-06 -3.2780999e-06 -0.0065589776 0 9420100 -0.0065589816 -0.0065589816 5.0318311e-07 7.1008614e-06 -2.4216441e-06 -3.1696679e-06 -0.0065589816 0 9420200 -0.0065589854 -0.0065589854 4.9771773e-07 6.9133711e-06 -2.3541764e-06 -3.0660415e-06 -0.0065589854 0 9420300 -0.0065589891 -0.0065589891 4.9195592e-07 6.7319279e-06 -2.2890947e-06 -2.9669655e-06 -0.0065589891 0 9420400 -0.0065589926 -0.0065589926 4.8593798e-07 6.5563133e-06 -2.2262995e-06 -2.8721998e-06 -0.0065589926 0 9420500 -0.006558996 -0.006558996 4.7970067e-07 6.3863172e-06 -2.1656963e-06 -2.7815189e-06 -0.006558996 0 9420600 -0.0065589992 -0.0065589992 4.7327763e-07 6.221738e-06 -2.1071947e-06 -2.6947105e-06 -0.0065589992 0 9420700 -0.0065590024 -0.0065590024 4.6669946e-07 6.0623821e-06 -2.0507089e-06 -2.6115748e-06 -0.0065590024 0 9420800 -0.0065590054 -0.0065590054 4.599941e-07 5.9080633e-06 -1.9961571e-06 -2.5319239e-06 -0.0065590054 0 9420900 -0.0065590082 -0.0065590082 4.531869e-07 5.7586026e-06 -1.9434613e-06 -2.4555806e-06 -0.0065590082 0 9421000 -0.006559011 -0.006559011 4.4630096e-07 5.6138283e-06 -1.8925472e-06 -2.3823782e-06 -0.006559011 0 9421100 -0.0065590137 -0.0065590137 4.3935721e-07 5.4735748e-06 -1.8433437e-06 -2.3121594e-06 -0.0065590137 0 9421200 -0.0065590163 -0.0065590163 4.3237466e-07 5.3376834e-06 -1.7957833e-06 -2.2447762e-06 -0.0065590163 0 9421300 -0.0065590188 -0.0065590188 4.2537045e-07 5.2060013e-06 -1.7498013e-06 -2.1800886e-06 -0.0065590188 0 9421400 -0.0065590212 -0.0065590212 4.1836012e-07 5.0783815e-06 -1.7053361e-06 -2.117965e-06 -0.0065590212 0 9421500 -0.0065590236 -0.0065590236 4.1135763e-07 4.9546825e-06 -1.6623288e-06 -2.0582809e-06 -0.0065590236 0 9421600 -0.0065590258 -0.0065590258 4.0437558e-07 4.8347686e-06 -1.6207231e-06 -2.0009187e-06 -0.0065590258 0 9421700 -0.006559028 -0.006559028 3.9742525e-07 4.7185087e-06 -1.5804653e-06 -1.9457677e-06 -0.006559028 0 9421800 -0.0065590301 -0.0065590301 3.9051674e-07 4.605777e-06 -1.5415039e-06 -1.8927229e-06 -0.0065590301 0 9421900 -0.0065590321 -0.0065590321 3.8365907e-07 4.4964524e-06 -1.5037898e-06 -1.8416853e-06 -0.0065590321 0 9422000 -0.0065590341 -0.0065590341 3.7686026e-07 4.3904181e-06 -1.4672761e-06 -1.7925613e-06 -0.0065590341 0 9422100 -0.006559036 -0.006559036 3.701274e-07 4.287562e-06 -1.4319176e-06 -1.7452622e-06 -0.006559036 0 9422200 -0.0065590379 -0.0065590379 3.6346674e-07 4.187776e-06 -1.3976715e-06 -1.6997043e-06 -0.0065590379 0 9422300 -0.0065590397 -0.0065590397 3.5688379e-07 4.0909559e-06 -1.3644964e-06 -1.6558081e-06 -0.0065590397 0 9422400 -0.0065590415 -0.0065590415 3.5038332e-07 3.9970016e-06 -1.332353e-06 -1.6134986e-06 -0.0065590415 0 9422500 -0.0065590432 -0.0065590432 3.4396949e-07 3.9058165e-06 -1.3012033e-06 -1.5727047e-06 -0.0065590432 0 9422600 -0.0065590448 -0.0065590448 3.3764584e-07 3.8173076e-06 -1.2710113e-06 -1.5333588e-06 -0.0065590448 0 9422700 -0.0065590465 -0.0065590465 3.314154e-07 3.7313854e-06 -1.2417421e-06 -1.4953971e-06 -0.0065590465 0 9422800 -0.006559048 -0.006559048 3.2528068e-07 3.6479635e-06 -1.2133626e-06 -1.4587589e-06 -0.006559048 0 9422900 -0.0065590495 -0.0065590495 3.1924379e-07 3.5669589e-06 -1.1858408e-06 -1.4233867e-06 -0.0065590495 0 9423000 -0.006559051 -0.006559051 3.1330638e-07 3.4882913e-06 -1.1591461e-06 -1.389226e-06 -0.006559051 0 9423100 -0.0065590525 -0.0065590525 3.0746976e-07 3.4118835e-06 -1.1332492e-06 -1.356225e-06 -0.0065590525 0 9423200 -0.0065590539 -0.0065590539 3.0173492e-07 3.3376612e-06 -1.108122e-06 -1.3243344e-06 -0.0065590539 0 9423300 -0.0065590553 -0.0065590553 2.9610252e-07 3.2655524e-06 -1.0837373e-06 -1.2935076e-06 -0.0065590553 0 9423400 -0.0065590566 -0.0065590566 2.9057295e-07 3.1954881e-06 -1.0600692e-06 -1.2637e-06 -0.0065590566 0 9423500 -0.0065590579 -0.0065590579 2.8514635e-07 3.1274015e-06 -1.0370929e-06 -1.2348696e-06 -0.0065590579 0 9423600 -0.0065590592 -0.0065590592 2.7982265e-07 3.0612283e-06 -1.0147843e-06 -1.206976e-06 -0.0065590592 0 9423700 -0.0065590604 -0.0065590604 2.7460158e-07 2.9969064e-06 -9.9312059e-07 -1.1799811e-06 -0.0065590604 0 9423800 -0.0065590616 -0.0065590616 2.6948266e-07 2.934376e-06 -9.7207954e-07 -1.1538485e-06 -0.0065590616 0 9423900 -0.0065590628 -0.0065590628 2.6446527e-07 2.8735794e-06 -9.5163998e-07 -1.1285436e-06 -0.0065590628 0 9424000 -0.006559064 -0.006559064 2.5954866e-07 2.8144609e-06 -9.3178147e-07 -1.1040334e-06 -0.006559064 0 9424100 -0.0065590651 -0.0065590651 2.5473194e-07 2.7569667e-06 -9.1248441e-07 -1.0802865e-06 -0.0065590651 0 9424200 -0.0065590662 -0.0065590662 2.5001407e-07 2.7010451e-06 -8.9372993e-07 -1.0572729e-06 -0.0065590662 0 9424300 -0.0065590673 -0.0065590673 2.4539396e-07 2.6466459e-06 -8.7549988e-07 -1.0349641e-06 -0.0065590673 0 9424400 -0.0065590684 -0.0065590684 2.4087042e-07 2.5937209e-06 -8.5777678e-07 -1.0133329e-06 -0.0065590684 0 9424500 -0.0065590694 -0.0065590694 2.3644218e-07 2.5422236e-06 -8.4054384e-07 -9.9235318e-07 -0.0065590694 0 9424600 -0.0065590705 -0.0065590705 2.3210789e-07 2.4921088e-06 -8.237849e-07 -9.7200027e-07 -0.0065590705 0 9424700 -0.0065590715 -0.0065590715 2.2786616e-07 2.4433333e-06 -8.0748439e-07 -9.5225043e-07 -0.0065590715 0 9424800 -0.0065590724 -0.0065590724 2.2371554e-07 2.395855e-06 -7.9162733e-07 -9.3308107e-07 -0.0065590724 0 9424900 -0.0065590734 -0.0065590734 2.1965456e-07 2.3496335e-06 -7.7619926e-07 -9.1447058e-07 -0.0065590734 0 9425000 -0.0065590743 -0.0065590743 2.1568169e-07 2.3046297e-06 -7.6118631e-07 -8.9639833e-07 -0.0065590743 0 9425100 -0.0065590753 -0.0065590753 2.117954e-07 2.2608059e-06 -7.4657509e-07 -8.7884456e-07 -0.0065590753 0 9425200 -0.0065590762 -0.0065590762 2.0799412e-07 2.2181255e-06 -7.3235268e-07 -8.6179042e-07 -0.0065590762 0 9425300 -0.006559077 -0.006559077 2.0427626e-07 2.1765533e-06 -7.1850668e-07 -8.4521785e-07 -0.006559077 0 9425400 -0.0065590779 -0.0065590779 2.0064023e-07 2.1360554e-06 -7.050251e-07 -8.2910957e-07 -0.0065590779 0 9425500 -0.0065590788 -0.0065590788 1.9708445e-07 2.0965988e-06 -6.9189637e-07 -8.1344903e-07 -0.0065590788 0 9425600 -0.0065590796 -0.0065590796 1.9360731e-07 2.0581518e-06 -6.791094e-07 -7.9822043e-07 -0.0065590796 0 9425700 -0.0065590804 -0.0065590804 1.9020722e-07 2.0206836e-06 -6.6665341e-07 -7.8340858e-07 -0.0065590804 0 9425800 -0.0065590812 -0.0065590812 1.8688258e-07 1.9841648e-06 -6.5451808e-07 -7.6899894e-07 -0.0065590812 0 9425900 -0.006559082 -0.006559082 1.836318e-07 1.9485664e-06 -6.4269341e-07 -7.5497763e-07 -0.006559082 0 9426000 -0.0065590828 -0.0065590828 1.8045331e-07 1.913861e-06 -6.3116978e-07 -7.4133126e-07 -0.0065590828 0 9426100 -0.0065590836 -0.0065590836 1.7734556e-07 1.8800216e-06 -6.1993789e-07 -7.2804705e-07 -0.0065590836 0 9426200 -0.0065590843 -0.0065590843 1.7430698e-07 1.8470224e-06 -6.0898876e-07 -7.1511271e-07 -0.0065590843 0 9426300 -0.0065590851 -0.0065590851 1.7133606e-07 1.8148384e-06 -5.9831374e-07 -7.0251646e-07 -0.0065590851 0 9426400 -0.0065590858 -0.0065590858 1.6843127e-07 1.7834453e-06 -5.8790449e-07 -6.9024702e-07 -0.0065590858 0 9426500 -0.0065590865 -0.0065590865 1.6559112e-07 1.7528198e-06 -5.7775292e-07 -6.7829349e-07 -0.0065590865 0 9426600 -0.0065590872 -0.0065590872 1.6281414e-07 1.7229391e-06 -5.6785126e-07 -6.6664548e-07 -0.0065590872 0 9426700 -0.0065590879 -0.0065590879 1.6009886e-07 1.6937815e-06 -5.5819198e-07 -6.5529298e-07 -0.0065590879 0 9426800 -0.0065590886 -0.0065590886 1.5744388e-07 1.6653258e-06 -5.4876781e-07 -6.4422635e-07 -0.0065590886 0 9426900 -0.0065590893 -0.0065590893 1.5484777e-07 1.6375514e-06 -5.3957174e-07 -6.3343636e-07 -0.0065590893 0 9427000 -0.0065590899 -0.0065590899 1.5230915e-07 1.6104386e-06 -5.30597e-07 -6.2291413e-07 -0.0065590899 0 9427100 -0.0065590906 -0.0065590906 1.4982666e-07 1.5839681e-06 -5.2183704e-07 -6.1265108e-07 -0.0065590906 0 9427200 -0.0065590912 -0.0065590912 1.4739897e-07 1.5581215e-06 -5.1328552e-07 -6.0263904e-07 -0.0065590912 0 9427300 -0.0065590919 -0.0065590919 1.4502477e-07 1.5328807e-06 -5.0493632e-07 -5.9287007e-07 -0.0065590919 0 9427400 -0.0065590925 -0.0065590925 1.4270277e-07 1.5082284e-06 -4.9678354e-07 -5.8333658e-07 -0.0065590925 0 9427500 -0.0065590931 -0.0065590931 1.4043172e-07 1.4841479e-06 -4.8882147e-07 -5.7403124e-07 -0.0065590931 0 9427600 -0.0065590937 -0.0065590937 1.3821039e-07 1.4606227e-06 -4.8104456e-07 -5.64947e-07 -0.0065590937 0 9427700 -0.0065590943 -0.0065590943 1.3603756e-07 1.4376372e-06 -4.734475e-07 -5.5607705e-07 -0.0065590943 0 9427800 -0.0065590949 -0.0065590949 1.3391206e-07 1.4151761e-06 -4.6602509e-07 -5.4741488e-07 -0.0065590949 0 9427900 -0.0065590955 -0.0065590955 1.3183272e-07 1.3932247e-06 -4.5877234e-07 -5.3895419e-07 -0.0065590955 0 9428000 -0.006559096 -0.006559096 1.2979842e-07 1.3717686e-06 -4.5168445e-07 -5.306889e-07 -0.006559096 0 9428100 -0.0065590966 -0.0065590966 1.2780806e-07 1.350794e-06 -4.447567e-07 -5.2261315e-07 -0.0065590966 0 9428200 -0.0065590972 -0.0065590972 1.2586054e-07 1.3302875e-06 -4.3798459e-07 -5.147213e-07 -0.0065590972 0 9428300 -0.0065590977 -0.0065590977 1.2395482e-07 1.3102361e-06 -4.3136373e-07 -5.0700792e-07 -0.0065590977 0 9428400 -0.0065590983 -0.0065590983 1.2208986e-07 1.2906272e-06 -4.2488988e-07 -4.9946776e-07 -0.0065590983 0 9428500 -0.0065590988 -0.0065590988 1.2026465e-07 1.2714487e-06 -4.1855896e-07 -4.9209575e-07 -0.0065590988 0 9428600 -0.0065590993 -0.0065590993 1.1847822e-07 1.2526887e-06 -4.1236698e-07 -4.8488702e-07 -0.0065590993 0 9428700 -0.0065590998 -0.0065590998 1.167296e-07 1.2343358e-06 -4.063101e-07 -4.7783685e-07 -0.0065590998 0 9428800 -0.0065591003 -0.0065591003 1.1501785e-07 1.2163789e-06 -4.0038461e-07 -4.7094068e-07 -0.0065591003 0 9428900 -0.0065591008 -0.0065591008 1.1334206e-07 1.1988072e-06 -3.9458689e-07 -4.6419414e-07 -0.0065591008 0 9428972 -0.0065591012 -0.0065591012 1.1215726e-07 1.1863883e-06 -3.904897e-07 -4.5942687e-07 -0.0065591012 0 Loop time of 46.6547 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655892161146 -0.00655910119401 -0.00655910119898 Force two-norm initial, final = 2.2802e-05 2.22728e-06 Force max component initial, final = 1.93034e-05 5.14011e-07 Final line search alpha, max atom move = 1 5.14011e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.423 | 41.423 | 41.423 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2442 | 1.2442 | 1.2442 | 0.0 | 2.67 Output | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.10 Modify | 0.052084 | 0.052084 | 0.052084 | 0.0 | 0.11 Other | | 3.891 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9428972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9428972 -0.0065579929 -0.0065579929 0.0015398929 -0.0016330221 0.0014188037 0.004833897 -0.0065579929 0 9429000 -0.0065579946 -0.0065579946 2.779123e-05 -0.00044155422 0.00012365275 0.00040127516 -0.0065579946 0 9429100 -0.0065579964 -0.0065579964 4.4585475e-07 3.8800962e-06 -8.5714201e-07 -1.68539e-06 -0.0065579964 0 9429200 -0.0065579982 -0.0065579982 4.3780689e-07 4.6124178e-06 -1.5339745e-06 -1.7650226e-06 -0.0065579982 0 9429300 -0.0065579998 -0.0065579998 4.294078e-07 4.4994246e-06 -1.4966995e-06 -1.7145017e-06 -0.0065579998 0 9429400 -0.0065580014 -0.0065580014 4.2109954e-07 4.3877936e-06 -1.4584615e-06 -1.6660335e-06 -0.0065580014 0 9429500 -0.006558003 -0.006558003 4.1289175e-07 4.279619e-06 -1.4214724e-06 -1.6194713e-06 -0.006558003 0 9429600 -0.0065580045 -0.0065580045 4.0479109e-07 4.1747875e-06 -1.385691e-06 -1.5747232e-06 -0.0065580045 0 9429700 -0.006558006 -0.006558006 3.9680324e-07 4.073184e-06 -1.3510717e-06 -1.5317026e-06 -0.006558006 0 9429800 -0.0065580074 -0.0065580074 3.8893309e-07 3.9746976e-06 -1.3175706e-06 -1.4903277e-06 -0.0065580074 0 9429900 -0.0065580088 -0.0065580088 3.8118479e-07 3.8792215e-06 -1.2851459e-06 -1.4505212e-06 -0.0065580088 0 9430000 -0.0065580101 -0.0065580101 3.7356179e-07 3.7866527e-06 -1.2537574e-06 -1.4122099e-06 -0.0065580101 0 9430100 -0.0065580114 -0.0065580114 3.6606694e-07 3.6968923e-06 -1.2233668e-06 -1.3753247e-06 -0.0065580114 0 9430200 -0.0065580126 -0.0065580126 3.5870252e-07 3.6098448e-06 -1.1939371e-06 -1.3398002e-06 -0.0065580126 0 9430300 -0.0065580138 -0.0065580138 3.514703e-07 3.5254183e-06 -1.1654331e-06 -1.3055743e-06 -0.0065580138 0 9430400 -0.006558015 -0.006558015 3.4437158e-07 3.4435242e-06 -1.1378211e-06 -1.2725884e-06 -0.006558015 0 9430500 -0.0065580162 -0.0065580162 3.3740725e-07 3.3640772e-06 -1.1110685e-06 -1.2407869e-06 -0.0065580162 0 9430600 -0.0065580173 -0.0065580173 3.305778e-07 3.2869949e-06 -1.0851444e-06 -1.2101171e-06 -0.0065580173 0 9430700 -0.0065580184 -0.0065580184 3.2388341e-07 3.2121982e-06 -1.0600189e-06 -1.1805291e-06 -0.0065580184 0 9430800 -0.0065580194 -0.0065580194 3.1732393e-07 3.1396106e-06 -1.0356633e-06 -1.1519755e-06 -0.0065580194 0 9430900 -0.0065580204 -0.0065580204 3.1089894e-07 3.0691585e-06 -1.0120503e-06 -1.1244113e-06 -0.0065580204 0 9431000 -0.0065580214 -0.0065580214 3.0460779e-07 3.0007708e-06 -9.8915345e-07 -1.0977939e-06 -0.0065580214 0 9431100 -0.0065580224 -0.0065580224 2.9844958e-07 2.9343791e-06 -9.669475e-07 -1.0720829e-06 -0.0065580224 0 9431200 -0.0065580234 -0.0065580234 2.9242321e-07 2.8699174e-06 -9.4540815e-07 -1.0472397e-06 -0.0065580234 0 9431300 -0.0065580243 -0.0065580243 2.8652745e-07 2.8073221e-06 -9.2451205e-07 -1.0232277e-06 -0.0065580243 0 9431400 -0.0065580252 -0.0065580252 2.8076087e-07 2.7465318e-06 -9.042368e-07 -1.0000123e-06 -0.0065580252 0 9431500 -0.0065580261 -0.0065580261 2.7512193e-07 2.6874871e-06 -8.8456087e-07 -9.7756047e-07 -0.0065580261 0 9431600 -0.006558027 -0.006558027 2.6960897e-07 2.6301312e-06 -8.6546354e-07 -9.5584072e-07 -0.006558027 0 9431700 -0.0065580278 -0.0065580278 2.6422021e-07 2.5744087e-06 -8.4692494e-07 -9.3482318e-07 -0.0065580278 0 9431800 -0.0065580287 -0.0065580287 2.5895381e-07 2.5202667e-06 -8.2892591e-07 -9.144794e-07 -0.0065580287 0 9431900 -0.0065580295 -0.0065580295 2.5380783e-07 2.4676539e-06 -8.1144809e-07 -8.947823e-07 -0.0065580295 0 9432000 -0.0065580303 -0.0065580303 2.4878027e-07 2.4165206e-06 -7.9447377e-07 -8.7570608e-07 -0.0065580303 0 9432100 -0.006558031 -0.006558031 2.438691e-07 2.3668193e-06 -7.7798592e-07 -8.5722611e-07 -0.006558031 0 9432200 -0.0065580318 -0.0065580318 2.3907222e-07 2.3185038e-06 -7.6196819e-07 -8.39319e-07 -0.0065580318 0 9432300 -0.0065580325 -0.0065580325 2.3438751e-07 2.2715297e-06 -7.464048e-07 -8.2196239e-07 -0.0065580325 0 9432400 -0.0065580333 -0.0065580333 2.2981283e-07 2.225854e-06 -7.3128059e-07 -8.0513495e-07 -0.0065580333 0 9432500 -0.006558034 -0.006558034 2.2534602e-07 2.1814354e-06 -7.1658097e-07 -7.8881636e-07 -0.006558034 0 9432600 -0.0065580347 -0.0065580347 2.2098488e-07 2.1382337e-06 -7.0229187e-07 -7.7298718e-07 -0.0065580347 0 9432700 -0.0065580354 -0.0065580354 2.1672724e-07 2.0962104e-06 -6.8839977e-07 -7.5762891e-07 -0.0065580354 0 9432800 -0.0065580361 -0.0065580361 2.1257092e-07 2.0553282e-06 -6.748916e-07 -7.4272385e-07 -0.0065580361 0 9432900 -0.0065580367 -0.0065580367 2.0851374e-07 2.0155511e-06 -6.6175484e-07 -7.2825505e-07 -0.0065580367 0 9433000 -0.0065580374 -0.0065580374 2.0455352e-07 1.9768443e-06 -6.4897738e-07 -7.1420636e-07 -0.0065580374 0 9433100 -0.006558038 -0.006558038 2.0068813e-07 1.9391743e-06 -6.3654753e-07 -7.0056234e-07 -0.006558038 0 9433200 -0.0065580387 -0.0065580387 1.969154e-07 1.9025085e-06 -6.244541e-07 -6.873082e-07 -0.0065580387 0 9433300 -0.0065580393 -0.0065580393 1.9323324e-07 1.8668157e-06 -6.1268622e-07 -6.744298e-07 -0.0065580393 0 9433400 -0.0065580399 -0.0065580399 1.8963952e-07 1.8320657e-06 -6.0123348e-07 -6.6191361e-07 -0.0065580399 0 9433500 -0.0065580405 -0.0065580405 1.8613219e-07 1.7982291e-06 -5.900858e-07 -6.4974669e-07 -0.0065580405 0 9433600 -0.0065580411 -0.0065580411 1.8270919e-07 1.7652777e-06 -5.7923348e-07 -6.3791663e-07 -0.0065580411 0 9433700 -0.0065580417 -0.0065580417 1.7936851e-07 1.7331842e-06 -5.6866716e-07 -6.2641154e-07 -0.0065580417 0 9433800 -0.0065580422 -0.0065580422 1.7610816e-07 1.7019223e-06 -5.5837779e-07 -6.1522008e-07 -0.0065580422 0 9433900 -0.0065580428 -0.0065580428 1.7292619e-07 1.6714665e-06 -5.4835668e-07 -6.0433128e-07 -0.0065580428 0 9434000 -0.0065580434 -0.0065580434 1.6982066e-07 1.6417921e-06 -5.3859543e-07 -5.9373474e-07 -0.0065580434 0 9434100 -0.0065580439 -0.0065580439 1.667897e-07 1.6128754e-06 -5.2908591e-07 -5.8342039e-07 -0.0065580439 0 9434200 -0.0065580444 -0.0065580444 1.6383142e-07 1.5846932e-06 -5.1982032e-07 -5.7337865e-07 -0.0065580444 0 9434300 -0.006558045 -0.006558045 1.6094404e-07 1.5572235e-06 -5.1079108e-07 -5.6360026e-07 -0.006558045 0 9434400 -0.0065580455 -0.0065580455 1.5812575e-07 1.5304446e-06 -5.0199092e-07 -5.5407639e-07 -0.0065580455 0 9434500 -0.006558046 -0.006558046 1.553748e-07 1.5043357e-06 -4.9341278e-07 -5.4479853e-07 -0.006558046 0 9434600 -0.0065580465 -0.0065580465 1.5268949e-07 1.4788768e-06 -4.8504988e-07 -5.357585e-07 -0.0065580465 0 9434700 -0.006558047 -0.006558047 1.5006812e-07 1.4540485e-06 -4.7689565e-07 -5.2694847e-07 -0.006558047 0 9434800 -0.0065580475 -0.0065580475 1.4750906e-07 1.4298318e-06 -4.6894373e-07 -5.183609e-07 -0.0065580475 0 9434900 -0.006558048 -0.006558048 1.4501071e-07 1.4062087e-06 -4.6118804e-07 -5.0998856e-07 -0.006558048 0 9435000 -0.0065580485 -0.0065580485 1.4257149e-07 1.3831616e-06 -4.5362263e-07 -5.0182448e-07 -0.0065580485 0 9435100 -0.0065580489 -0.0065580489 1.4018987e-07 1.3606734e-06 -4.4624179e-07 -4.9386197e-07 -0.0065580489 0 9435200 -0.0065580494 -0.0065580494 1.3786436e-07 1.3387277e-06 -4.3904e-07 -4.8609457e-07 -0.0065580494 0 9435300 -0.0065580498 -0.0065580498 1.3559348e-07 1.3173085e-06 -4.3201194e-07 -4.7851612e-07 -0.0065580498 0 9435400 -0.0065580503 -0.0065580503 1.3337581e-07 1.2964005e-06 -4.2515243e-07 -4.7112067e-07 -0.0065580503 0 9435500 -0.0065580507 -0.0065580507 1.3120996e-07 1.2759888e-06 -4.1845649e-07 -4.6390245e-07 -0.0065580507 0 9435600 -0.0065580512 -0.0065580512 1.2909455e-07 1.2560589e-06 -4.119193e-07 -4.5685596e-07 -0.0065580512 0 9435700 -0.0065580516 -0.0065580516 1.2702828e-07 1.2365969e-06 -4.0553622e-07 -4.4997587e-07 -0.0065580516 0 9435800 -0.0065580521 -0.0065580521 1.2500985e-07 1.2175893e-06 -3.9930272e-07 -4.4325708e-07 -0.0065580521 0 9435900 -0.0065580525 -0.0065580525 1.2303799e-07 1.1990231e-06 -3.9321445e-07 -4.3669464e-07 -0.0065580525 0 9436000 -0.0065580529 -0.0065580529 1.2111148e-07 1.1808854e-06 -3.872672e-07 -4.3028381e-07 -0.0065580529 0 9436100 -0.0065580533 -0.0065580533 1.192291e-07 1.1631642e-06 -3.814569e-07 -4.2402001e-07 -0.0065580533 0 9436200 -0.0065580537 -0.0065580537 1.1738973e-07 1.1458476e-06 -3.7577959e-07 -4.1789881e-07 -0.0065580537 0 9436300 -0.0065580541 -0.0065580541 1.1559219e-07 1.128924e-06 -3.7023148e-07 -4.1191597e-07 -0.0065580541 0 9436400 -0.0065580545 -0.0065580545 1.1383538e-07 1.1123824e-06 -3.6480888e-07 -4.0606739e-07 -0.0065580545 0 9436500 -0.0065580549 -0.0065580549 1.1211824e-07 1.096212e-06 -3.5950818e-07 -4.0034908e-07 -0.0065580549 0 9436600 -0.0065580553 -0.0065580553 1.1043971e-07 1.0804024e-06 -3.5432598e-07 -3.9475725e-07 -0.0065580553 0 9436700 -0.0065580557 -0.0065580557 1.0879878e-07 1.0649434e-06 -3.492589e-07 -3.892882e-07 -0.0065580557 0 9436800 -0.0065580561 -0.0065580561 1.0719444e-07 1.0498254e-06 -3.4430372e-07 -3.8393837e-07 -0.0065580561 0 9436900 -0.0065580565 -0.0065580565 1.0562573e-07 1.0350388e-06 -3.394573e-07 -3.7870434e-07 -0.0065580565 0 9437000 -0.0065580568 -0.0065580568 1.0409171e-07 1.0205745e-06 -3.3471661e-07 -3.7358276e-07 -0.0065580568 0 9437100 -0.0065580572 -0.0065580572 1.0259146e-07 1.0064236e-06 -3.3007872e-07 -3.6857046e-07 -0.0065580572 0 9437200 -0.0065580576 -0.0065580576 1.011241e-07 9.9257741e-07 -3.2554076e-07 -3.6366435e-07 -0.0065580576 0 9437300 -0.0065580579 -0.0065580579 9.9688749e-08 9.7902768e-07 -3.2110002e-07 -3.5886141e-07 -0.0065580579 0 9437400 -0.0065580583 -0.0065580583 9.8284572e-08 9.6576629e-07 -3.1675378e-07 -3.5415878e-07 -0.0065580583 0 9437500 -0.0065580586 -0.0065580586 9.6910749e-08 9.5278543e-07 -3.1249951e-07 -3.4955367e-07 -0.0065580586 0 9437600 -0.006558059 -0.006558059 9.5566492e-08 9.4007748e-07 -3.0833467e-07 -3.4504333e-07 -0.006558059 0 9437700 -0.0065580593 -0.0065580593 9.4250999e-08 9.2763509e-07 -3.0425686e-07 -3.4062524e-07 -0.0065580593 0 9437800 -0.0065580596 -0.0065580596 9.2963538e-08 9.1545113e-07 -3.0026371e-07 -3.3629681e-07 -0.0065580596 0 9437900 -0.00655806 -0.00655806 9.1703376e-08 9.0351871e-07 -2.9635295e-07 -3.3205562e-07 -0.00655806 0 9438000 -0.0065580603 -0.0065580603 9.0469789e-08 8.9183108e-07 -2.925224e-07 -3.2789932e-07 -0.0065580603 0 9438100 -0.0065580606 -0.0065580606 8.9262089e-08 8.8038177e-07 -2.8876989e-07 -3.2382561e-07 -0.0065580606 0 9438200 -0.006558061 -0.006558061 8.8079602e-08 8.6916447e-07 -2.8509336e-07 -3.198323e-07 -0.006558061 0 9438300 -0.0065580613 -0.0065580613 8.6921677e-08 8.5817309e-07 -2.8149081e-07 -3.1591725e-07 -0.0065580613 0 9438400 -0.0065580616 -0.0065580616 8.5787679e-08 8.4740168e-07 -2.7796027e-07 -3.1207837e-07 -0.0065580616 0 9438500 -0.0065580619 -0.0065580619 8.4676979e-08 8.368445e-07 -2.7449988e-07 -3.0831368e-07 -0.0065580619 0 9438600 -0.0065580622 -0.0065580622 8.3588986e-08 8.2649598e-07 -2.711078e-07 -3.0462123e-07 -0.0065580622 0 9438700 -0.0065580625 -0.0065580625 8.2523107e-08 8.1635071e-07 -2.6778224e-07 -3.0099915e-07 -0.0065580625 0 9438800 -0.0065580629 -0.0065580629 8.1478775e-08 8.0640345e-07 -2.645215e-07 -2.9744562e-07 -0.0065580629 0 9438900 -0.0065580632 -0.0065580632 8.0455444e-08 7.966491e-07 -2.6132391e-07 -2.9395886e-07 -0.0065580632 0 9438972 -0.0065580634 -0.0065580634 7.973134e-08 7.8974263e-07 -2.5905983e-07 -2.9148879e-07 -0.0065580634 0 Loop time of 46.7958 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655799287894 -0.00655806337115 -0.00655806337414 Force two-norm initial, final = 1.46456e-05 1.72902e-06 Force max component initial, final = 1.27689e-05 3.78788e-07 Final line search alpha, max atom move = 1 3.78788e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.432 | 42.432 | 42.432 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0853 | 1.0853 | 1.0853 | 0.0 | 2.32 Output | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.05 Modify | 0.069509 | 0.069509 | 0.069509 | 0.0 | 0.15 Other | | 3.185 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9438972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9438972 -0.0065573359 -0.0065573359 0.0010407058 -0.00036211532 0.00065685984 0.0028273728 -0.0065573359 0 9439000 -0.0065573364 -0.0065573364 1.8814805e-05 -0.00017464382 8.1450204e-06 0.00022294321 -0.0065573364 0 9439100 -0.0065573371 -0.0065573371 2.8533645e-07 2.2845161e-06 -6.3103303e-07 -7.9747368e-07 -0.0065573371 0 9439200 -0.0065573378 -0.0065573378 2.7938532e-07 2.5136161e-06 -8.1792594e-07 -8.5753418e-07 -0.0065573378 0 9439300 -0.0065573384 -0.0065573384 2.7346706e-07 2.457325e-06 -7.9979902e-07 -8.3712476e-07 -0.0065573384 0 9439400 -0.006557339 -0.006557339 2.6768512e-07 2.4020112e-06 -7.8154445e-07 -8.1741142e-07 -0.006557339 0 9439500 -0.0065573397 -0.0065573397 2.6203821e-07 2.3483231e-06 -7.6384104e-07 -7.9836742e-07 -0.0065573397 0 9439600 -0.0065573403 -0.0065573403 2.565242e-07 2.2962089e-06 -7.4667164e-07 -7.7996463e-07 -0.0065573403 0 9439700 -0.0065573408 -0.0065573408 2.5114091e-07 2.2456168e-06 -7.3001773e-07 -7.6217639e-07 -0.0065573408 0 9439800 -0.0065573414 -0.0065573414 2.4588607e-07 2.1964971e-06 -7.1386153e-07 -7.4497734e-07 -0.0065573414 0 9439900 -0.006557342 -0.006557342 2.4075739e-07 2.1488015e-06 -6.9818595e-07 -7.2834338e-07 -0.006557342 0 9440000 -0.0065573425 -0.0065573425 2.357525e-07 2.1024835e-06 -6.829745e-07 -7.122515e-07 -0.0065573425 0 9440100 -0.0065573431 -0.0065573431 2.3086903e-07 2.0574983e-06 -6.6821136e-07 -6.9667985e-07 -0.0065573431 0 9440200 -0.0065573436 -0.0065573436 2.2610456e-07 2.0138026e-06 -6.5388131e-07 -6.8160756e-07 -0.0065573436 0 9440300 -0.0065573441 -0.0065573441 2.2145669e-07 1.9713545e-06 -6.3996966e-07 -6.6701479e-07 -0.0065573441 0 9440400 -0.0065573446 -0.0065573446 2.1692297e-07 1.9301138e-06 -6.2646231e-07 -6.5288259e-07 -0.0065573446 0 9440500 -0.0065573451 -0.0065573451 2.1250097e-07 1.8900415e-06 -6.1334566e-07 -6.3919291e-07 -0.0065573451 0 9440600 -0.0065573456 -0.0065573456 2.0818826e-07 1.8511e-06 -6.0060666e-07 -6.2592853e-07 -0.0065573456 0 9440700 -0.0065573461 -0.0065573461 2.0398243e-07 1.813253e-06 -5.8823265e-07 -6.13073e-07 -0.0065573461 0 9440800 -0.0065573466 -0.0065573466 1.9988107e-07 1.7764654e-06 -5.7621155e-07 -6.0061061e-07 -0.0065573466 0 9440900 -0.006557347 -0.006557347 1.9588177e-07 1.7407034e-06 -5.6453165e-07 -5.8852641e-07 -0.006557347 0 9441000 -0.0065573475 -0.0065573475 1.9198219e-07 1.7059343e-06 -5.5318167e-07 -5.7680605e-07 -0.0065573475 0 9441100 -0.0065573479 -0.0065573479 1.8817996e-07 1.6721266e-06 -5.421508e-07 -5.6543588e-07 -0.0065573479 0 9441200 -0.0065573484 -0.0065573484 1.8447276e-07 1.6392497e-06 -5.3142856e-07 -5.5440282e-07 -0.0065573484 0 9441300 -0.0065573488 -0.0065573488 1.8085832e-07 1.6072742e-06 -5.2100486e-07 -5.4369436e-07 -0.0065573488 0 9441400 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-0.0065573694 5.8569956e-08 5.453439e-07 -1.7663725e-07 -1.9299677e-07 -0.0065573694 0 9448800 -0.0065573695 -0.0065573695 5.7923016e-08 5.3960393e-07 -1.7477892e-07 -1.9105596e-07 -0.0065573695 0 9448900 -0.0065573697 -0.0065573697 5.7288177e-08 5.3396599e-07 -1.7295355e-07 -1.8914791e-07 -0.0065573697 0 9448972 -0.0065573699 -0.0065573699 5.6838432e-08 5.2996847e-07 -1.7165923e-07 -1.8779394e-07 -0.0065573699 0 Loop time of 46.6225 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655733586934 -0.00655736985477 -0.00655736985661 Force two-norm initial, final = 8.17069e-06 1.35583e-06 Force max component initial, final = 7.46937e-06 2.75021e-07 Final line search alpha, max atom move = 1 2.75021e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.437 | 42.437 | 42.437 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0991 | 1.0991 | 1.0991 | 0.0 | 2.36 Output | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.05 Modify | 0.068232 | 0.068232 | 0.068232 | 0.0 | 0.15 Other | | 2.995 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9448972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9448972 -0.0065574715 -0.0065574715 -0.00013744722 6.1786611e-05 -8.8002394e-05 -0.00038612588 -0.0065574715 0 9449000 -0.0065574715 -0.0065574715 -2.4207262e-06 2.5822388e-05 -1.9489978e-06 -3.1135569e-05 -0.0065574715 0 9449100 -0.0065574717 -0.0065574717 2.8391516e-08 3.6055358e-07 -1.3563495e-07 -1.3974408e-07 -0.0065574717 0 9449200 -0.0065574719 -0.0065574719 2.8506651e-08 3.1840379e-07 -1.0476815e-07 -1.2811568e-07 -0.0065574719 0 9449300 -0.006557472 -0.006557472 2.8631626e-08 3.1824758e-07 -1.0461151e-07 -1.277412e-07 -0.006557472 0 9449400 -0.0065574722 -0.0065574722 2.8745682e-08 3.1812928e-07 -1.0453808e-07 -1.2735415e-07 -0.0065574722 0 9449500 -0.0065574724 -0.0065574724 2.8849164e-08 3.1794783e-07 -1.0444536e-07 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|%varavg| %total --------------------------------------------------------------- Pair | 41.854 | 41.854 | 41.854 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98732 | 0.98732 | 0.98732 | 0.0 | 2.12 Output | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.05 Modify | 0.032044 | 0.032044 | 0.032044 | 0.0 | 0.07 Other | | 3.572 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9458972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458972 -0.0065581549 -0.0065581549 -0.00093632103 0.00088451719 -0.00080418456 -0.0028892957 -0.0065581549 0 9459000 -0.0065581554 -0.0065581554 -1.6933022e-05 0.00025167855 -6.229132e-05 -0.00024018629 -0.0065581554 0 9459100 -0.0065581557 -0.0065581557 -2.7480268e-07 -1.201489e-06 1.1997128e-07 2.5710967e-07 -0.0065581557 0 9459200 -0.0065581559 -0.0065581559 -2.6655808e-07 -1.6280706e-06 4.9666039e-07 3.3173596e-07 -0.0065581559 0 9459300 -0.0065581562 -0.0065581562 -2.5825257e-07 -1.5817982e-06 4.8357529e-07 3.2346517e-07 -0.0065581562 0 9459400 -0.0065581564 -0.0065581564 -2.5023973e-07 -1.5357299e-06 4.6966101e-07 3.153497e-07 -0.0065581564 0 9459500 -0.0065581567 -0.0065581567 -2.4250906e-07 -1.4910497e-06 4.561475e-07 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-2.3829433e-07 7.1778737e-08 4.5363981e-08 -0.0065581629 0 9466000 -0.0065581629 -0.0065581629 -3.9373544e-08 -2.316562e-07 6.972373e-08 4.3811841e-08 -0.0065581629 0 9466100 -0.006558163 -0.006558163 -3.8391148e-08 -2.2520012e-07 6.7725156e-08 4.2301518e-08 -0.006558163 0 9466200 -0.006558163 -0.006558163 -3.7435829e-08 -2.1892073e-07 6.5781387e-08 4.0831856e-08 -0.006558163 0 9466300 -0.0065581631 -0.0065581631 -3.6506777e-08 -2.1281293e-07 6.3890821e-08 3.9401776e-08 -0.0065581631 0 9466400 -0.0065581631 -0.0065581631 -3.5603195e-08 -2.0687172e-07 6.205194e-08 3.8010192e-08 -0.0065581631 0 9466500 -0.0065581631 -0.0065581631 -3.4724319e-08 -2.0109227e-07 6.0263242e-08 3.6656069e-08 -0.0065581631 0 9466600 -0.0065581632 -0.0065581632 -3.3869422e-08 -1.9546992e-07 5.8523278e-08 3.533838e-08 -0.0065581632 0 9466700 -0.0065581632 -0.0065581632 -3.3037772e-08 -1.9000011e-07 5.6830657e-08 3.405614e-08 -0.0065581632 0 9466800 -0.0065581633 -0.0065581633 -3.2228677e-08 -1.8467844e-07 5.5184014e-08 3.2808392e-08 -0.0065581633 0 9466900 -0.0065581633 -0.0065581633 -3.1441484e-08 -1.7950066e-07 5.358202e-08 3.1594185e-08 -0.0065581633 0 9467000 -0.0065581634 -0.0065581634 -3.0675529e-08 -1.7446261e-07 5.202341e-08 3.0412615e-08 -0.0065581634 0 9467100 -0.0065581634 -0.0065581634 -2.9930192e-08 -1.695603e-07 5.0506942e-08 2.926278e-08 -0.0065581634 0 9467200 -0.0065581635 -0.0065581635 -2.9204868e-08 -1.6478983e-07 4.9031395e-08 2.8143833e-08 -0.0065581635 0 9467300 -0.0065581635 -0.0065581635 -2.849896e-08 -1.6014743e-07 4.759562e-08 2.7054925e-08 -0.0065581635 0 9467400 -0.0065581636 -0.0065581636 -2.7811909e-08 -1.5562943e-07 4.6198472e-08 2.5995231e-08 -0.0065581636 0 9467500 -0.0065581636 -0.0065581636 -2.7143162e-08 -1.512323e-07 4.4838862e-08 2.4963955e-08 -0.0065581636 0 9467600 -0.0065581637 -0.0065581637 -2.6492186e-08 -1.4695261e-07 4.3515715e-08 2.3960337e-08 -0.0065581637 0 9467700 -0.0065581637 -0.0065581637 -2.5858461e-08 -1.42787e-07 4.2228003e-08 2.2983611e-08 -0.0065581637 0 9467800 -0.0065581637 -0.0065581637 -2.5241488e-08 -1.3873224e-07 4.0974723e-08 2.203305e-08 -0.0065581637 0 9467900 -0.0065581638 -0.0065581638 -2.4640793e-08 -1.3478522e-07 3.9754893e-08 2.1107946e-08 -0.0065581638 0 9468000 -0.0065581638 -0.0065581638 -2.4055885e-08 -1.3094284e-07 3.8567584e-08 2.0207605e-08 -0.0065581638 0 9468100 -0.0065581639 -0.0065581639 -2.3486334e-08 -1.272022e-07 3.7411867e-08 1.9331326e-08 -0.0065581639 0 9468200 -0.0065581639 -0.0065581639 -2.2931701e-08 -1.2356042e-07 3.6286842e-08 1.8478474e-08 -0.0065581639 0 9468300 -0.006558164 -0.006558164 -2.2391533e-08 -1.2001471e-07 3.5191682e-08 1.7648424e-08 -0.006558164 0 9468400 -0.006558164 -0.006558164 -2.1865438e-08 -1.1656239e-07 3.4125522e-08 1.6840551e-08 -0.006558164 0 9468500 -0.006558164 -0.006558164 -2.1353016e-08 -1.1320084e-07 3.3087556e-08 1.6054234e-08 -0.006558164 0 9468600 -0.0065581641 -0.0065581641 -2.0853862e-08 -1.099275e-07 3.2077e-08 1.5288915e-08 -0.0065581641 0 9468700 -0.0065581641 -0.0065581641 -2.0367622e-08 -1.0673996e-07 3.1093092e-08 1.4544e-08 -0.0065581641 0 9468800 -0.0065581642 -0.0065581642 -1.9893923e-08 -1.0363579e-07 3.0135077e-08 1.3818944e-08 -0.0065581642 0 9468900 -0.0065581642 -0.0065581642 -1.9432402e-08 -1.0061268e-07 2.9202255e-08 1.3113216e-08 -0.0065581642 0 9468972 -0.0065581642 -0.0065581642 -1.9107468e-08 -9.848498e-08 2.8545816e-08 1.2616759e-08 -0.0065581642 0 Loop time of 46.2538 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655815488459 -0.00655816423679 -0.0065581642372 Force two-norm initial, final = 8.43746e-06 6.4073e-07 Force max component initial, final = 7.63347e-06 1.08857e-07 Final line search alpha, max atom move = 1 1.08857e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.61 | 41.61 | 41.61 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0258 | 1.0258 | 1.0258 | 0.0 | 2.22 Output | 0.045554 | 0.045554 | 0.045554 | 0.0 | 0.10 Modify | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.28 Other | | 3.444 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9468972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9468972 -0.0065593607 -0.0065593607 -0.0016694689 0.0016726669 -0.0014921679 -0.0051889055 -0.0065593607 0 9469000 -0.0065593623 -0.0065593623 -3.0278551e-05 0.00046696636 -0.00012398829 -0.00043381373 -0.0065593623 0 9469100 -0.0065593632 -0.0065593632 -5.9222511e-07 -2.383999e-06 2.2622167e-07 3.8110203e-07 -0.0065593632 0 9469200 -0.0065593641 -0.0065593641 -5.7485258e-07 -3.1958732e-06 9.4386256e-07 5.2745287e-07 -0.0065593641 0 9469300 -0.0065593649 -0.0065593649 -5.5744775e-07 -3.1153706e-06 9.2259709e-07 5.2043025e-07 -0.0065593649 0 9469400 -0.0065593657 -0.0065593657 -5.406913e-07 -3.034908e-06 8.995992e-07 5.1323491e-07 -0.0065593657 0 9469500 -0.0065593665 -0.0065593665 -5.2455706e-07 -2.9567391e-06 8.7719553e-07 5.058724e-07 -0.0065593665 0 9469600 -0.0065593672 -0.0065593672 -5.0901774e-07 -2.8808021e-06 8.5537865e-07 4.9837022e-07 -0.0065593672 0 9469700 -0.0065593679 -0.0065593679 -4.9404742e-07 -2.8070307e-06 8.3413452e-07 4.9075395e-07 -0.0065593679 0 9469800 -0.0065593685 -0.0065593685 -4.7962148e-07 -2.7353607e-06 8.1344927e-07 4.8304702e-07 -0.0065593685 0 9469900 -0.0065593691 -0.0065593691 -4.6571652e-07 -2.6657297e-06 7.9330924e-07 4.7527087e-07 -0.0065593691 0 9470000 -0.0065593697 -0.0065593697 -4.5231032e-07 -2.598077e-06 7.7370098e-07 4.674451e-07 -0.0065593697 0 9470100 -0.0065593703 -0.0065593703 -4.3938173e-07 -2.5323441e-06 7.5461132e-07 4.5958764e-07 -0.0065593703 0 9470200 -0.0065593708 -0.0065593708 -4.2691067e-07 -2.4684741e-06 7.3602724e-07 4.5171482e-07 -0.0065593708 0 9470300 -0.0065593713 -0.0065593713 -4.1487803e-07 -2.4064116e-06 7.17936e-07 4.4384149e-07 -0.0065593713 0 9470400 -0.0065593718 -0.0065593718 -4.0326559e-07 -2.3461031e-06 7.003251e-07 4.3598122e-07 -0.0065593718 0 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-9.7835065e-07 2.9356395e-07 2.0572554e-07 -0.0065593811 0 9474200 -0.0065593812 -0.0065593812 -1.5620743e-07 -9.5729855e-07 2.8720999e-07 2.0146626e-07 -0.0065593812 0 9474300 -0.0065593813 -0.0065593813 -1.5282579e-07 -9.3679791e-07 2.8102046e-07 1.9730007e-07 -0.0065593813 0 9474400 -0.0065593815 -0.0065593815 -1.4953892e-07 -9.1683292e-07 2.7499083e-07 1.9322534e-07 -0.0065593815 0 9474500 -0.0065593816 -0.0065593816 -1.4634372e-07 -8.9738825e-07 2.6911664e-07 1.8924046e-07 -0.0065593816 0 9474600 -0.0065593817 -0.0065593817 -1.4323724e-07 -8.7844906e-07 2.6339357e-07 1.8534375e-07 -0.0065593817 0 9474700 -0.0065593818 -0.0065593818 -1.4021662e-07 -8.6000089e-07 2.5781745e-07 1.8153359e-07 -0.0065593818 0 9474800 -0.0065593819 -0.0065593819 -1.372791e-07 -8.4202979e-07 2.523842e-07 1.7780831e-07 -0.0065593819 0 9474900 -0.006559382 -0.006559382 -1.3442203e-07 -8.2452217e-07 2.4708984e-07 1.7416626e-07 -0.006559382 0 9475000 -0.0065593821 -0.0065593821 -1.3164283e-07 -8.0746485e-07 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-0.0065593837 0 9476900 -0.0065593837 -0.0065593837 -9.0822923e-08 -5.5400805e-07 1.6516839e-07 1.1637089e-07 -0.0065593837 0 9477000 -0.0065593838 -0.0065593838 -8.918295e-08 -5.4371832e-07 1.6204958e-07 1.141199e-07 -0.0065593838 0 9477100 -0.0065593839 -0.0065593839 -8.7583747e-08 -5.3367715e-07 1.5900605e-07 1.1191985e-07 -0.0065593839 0 9477200 -0.006559384 -0.006559384 -8.6024127e-08 -5.2387772e-07 1.5603576e-07 1.0976958e-07 -0.006559384 0 9477300 -0.006559384 -0.006559384 -8.4502928e-08 -5.1431342e-07 1.5313675e-07 1.0766789e-07 -0.006559384 0 9477400 -0.0065593841 -0.0065593841 -8.3019055e-08 -5.0497785e-07 1.5030706e-07 1.0561363e-07 -0.0065593841 0 9477500 -0.0065593842 -0.0065593842 -8.1571422e-08 -4.9586479e-07 1.4754486e-07 1.0360567e-07 -0.0065593842 0 9477600 -0.0065593842 -0.0065593842 -8.0159012e-08 -4.8696822e-07 1.4484831e-07 1.0164288e-07 -0.0065593842 0 9477700 -0.0065593843 -0.0065593843 -7.8780801e-08 -4.7828225e-07 1.4221564e-07 9.9724203e-08 -0.0065593843 0 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-0.0065593849 -0.0065593849 -6.6680627e-08 -4.0183226e-07 1.1904909e-07 8.274129e-08 -0.0065593849 0 9478800 -0.0065593849 -0.0065593849 -6.5620821e-08 -3.9512146e-07 1.170162e-07 8.1242802e-08 -0.0065593849 0 9478900 -0.006559385 -0.006559385 -6.4585369e-08 -3.8856285e-07 1.1502956e-07 7.9777182e-08 -0.006559385 0 9478972 -0.006559385 -0.006559385 -6.3854565e-08 -3.8393267e-07 1.1362714e-07 7.8741826e-08 -0.006559385 0 Loop time of 46.5014 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655936067002 -0.00655938504171 -0.00655938504226 Force two-norm initial, final = 1.52534e-05 7.44845e-07 Force max component initial, final = 1.37081e-05 1.31424e-07 Final line search alpha, max atom move = 1 1.31424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.664 | 41.664 | 41.664 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1282 | 1.1282 | 1.1282 | 0.0 | 2.43 Output | 0.045884 | 0.045884 | 0.045884 | 0.0 | 0.10 Modify | 0.072242 | 0.072242 | 0.072242 | 0.0 | 0.16 Other | | 3.591 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9478972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9478972 -0.0065610363 -0.0065610363 -0.0022943936 0.002420182 -0.0021474787 -0.0071558842 -0.0065610363 0 9479000 -0.0065610396 -0.0065610396 -4.1642154e-05 0.00066720881 -0.00019059386 -0.00060154141 -0.0065610396 0 9479100 -0.0065610415 -0.0065610415 -8.7999928e-07 -3.0093271e-06 1.1888313e-07 2.504461e-07 -0.0065610415 0 9479200 -0.0065610434 -0.0065610434 -8.5402435e-07 -4.2083032e-06 1.1741334e-06 4.7209671e-07 -0.0065610434 0 9479300 -0.0065610451 -0.0065610451 -8.2809949e-07 -4.1088167e-06 1.1505817e-06 4.7393654e-07 -0.0065610451 0 9479400 -0.0065610468 -0.0065610468 -8.0318146e-07 -4.0087662e-06 1.1242506e-06 4.7497121e-07 -0.0065610468 0 9479500 -0.0065610484 -0.0065610484 -7.79227e-07 -3.9114583e-06 1.0985257e-06 4.7525163e-07 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-0.0065610896 -0.0065610896 -1.2822167e-07 -7.2266805e-07 2.0538362e-07 1.3261942e-07 -0.0065610896 0 9487900 -0.0065610898 -0.0065610898 -1.2628754e-07 -7.1139798e-07 2.0210918e-07 1.3042617e-07 -0.0065610898 0 9488000 -0.0065610899 -0.0065610899 -1.2439782e-07 -7.0037951e-07 1.9890791e-07 1.2827815e-07 -0.0065610899 0 9488100 -0.0065610901 -0.0065610901 -1.2255126e-07 -6.896061e-07 1.9577791e-07 1.261744e-07 -0.0065610901 0 9488200 -0.0065610902 -0.0065610902 -1.2074665e-07 -6.7907133e-07 1.9271735e-07 1.2411401e-07 -0.0065610902 0 9488300 -0.0065610904 -0.0065610904 -1.1898285e-07 -6.6876903e-07 1.8972445e-07 1.2209602e-07 -0.0065610904 0 9488400 -0.0065610905 -0.0065610905 -1.1725872e-07 -6.5869315e-07 1.8679748e-07 1.201195e-07 -0.0065610905 0 9488500 -0.0065610907 -0.0065610907 -1.1557317e-07 -6.4883785e-07 1.8393474e-07 1.181836e-07 -0.0065610907 0 9488600 -0.0065610908 -0.0065610908 -1.1392515e-07 -6.3919743e-07 1.8113458e-07 1.1628741e-07 -0.0065610908 0 9488700 -0.006561091 -0.006561091 -1.1231362e-07 -6.2976634e-07 1.7839542e-07 1.1443006e-07 -0.006561091 0 9488800 -0.0065610911 -0.0065610911 -1.1073761e-07 -6.2053923e-07 1.757157e-07 1.1261071e-07 -0.0065610911 0 9488900 -0.0065610913 -0.0065610913 -1.0919615e-07 -6.1151085e-07 1.730939e-07 1.1082851e-07 -0.0065610913 0 9488972 -0.0065610914 -0.0065610914 -1.0810716e-07 -6.0513062e-07 1.7124126e-07 1.0956789e-07 -0.0065610914 0 Loop time of 46.3833 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656103632951 -0.00656109135872 -0.00656109136011 Force two-norm initial, final = 2.12295e-05 1.17889e-06 Force max component initial, final = 1.89023e-05 2.70737e-07 Final line search alpha, max atom move = 1 2.70737e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.689 | 41.689 | 41.689 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2076 | 1.2076 | 1.2076 | 0.0 | 2.60 Output | 0.0036912 | 0.0036912 | 0.0036912 | 0.0 | 0.01 Modify | 0.031313 | 0.031313 | 0.031313 | 0.0 | 0.07 Other | | 3.451 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9488972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488972 -0.0065630932 -0.0065630932 -0.0027604355 0.0031163306 -0.0027611058 -0.0086365314 -0.0065630932 0 9489000 -0.0065630981 -0.0065630981 -5.0068551e-05 0.00084583412 -0.00026553962 -0.00073050014 -0.0065630981 0 9489100 -0.0065631013 -0.0065631013 -1.0892851e-06 -2.9369471e-06 -2.5842414e-07 -7.2483994e-08 -0.0065631013 0 9489200 -0.0065631042 -0.0065631042 -1.0569071e-06 -4.5198572e-06 1.1290988e-06 2.2003704e-07 -0.0065631042 0 9489300 -0.006563165 -0.006563165 -1.0319598e-06 -3.2504191e-06 -3.138337e-07 4.6837351e-07 -0.006563165 0 9489400 -0.0065631677 -0.0065631677 -9.9914461e-07 -4.3293239e-06 1.0814311e-06 2.5045899e-07 -0.0065631677 0 9489500 -0.0065631703 -0.0065631703 -9.6924578e-07 -4.2320859e-06 1.0623261e-06 2.6202242e-07 -0.0065631703 0 9489600 -0.0065631729 -0.0065631729 -9.4052705e-07 -4.1339225e-06 1.0398589e-06 2.7248248e-07 -0.0065631729 0 9489700 -0.0065632332 -0.0065632332 -9.1861255e-07 -3.2145201e-06 2.4140821e-08 4.3454166e-07 -0.0065632332 0 9489800 -0.0065632355 -0.0065632355 -8.9158535e-07 -3.9608811e-06 9.9339029e-07 2.927348e-07 -0.0065632355 0 9489900 -0.0065632377 -0.0065632377 -8.6591343e-07 -3.872459e-06 9.7500054e-07 2.9971819e-07 -0.0065632377 0 9490000 -0.0065632399 -0.0065632399 -8.4122491e-07 -3.7839063e-06 9.5436645e-07 3.0586515e-07 -0.0065632399 0 9490100 -0.0065632419 -0.0065632419 -8.1747699e-07 -3.6976971e-06 9.3416427e-07 3.111019e-07 -0.0065632419 0 9490200 -0.0065632439 -0.0065632439 -7.9462675e-07 -3.6137735e-06 9.1439596e-07 3.1549735e-07 -0.0065632439 0 9490300 -0.0065632458 -0.0065632458 -7.7263345e-07 -3.5320721e-06 8.9505563e-07 3.1911609e-07 -0.0065632458 0 9490400 -0.0065632476 -0.0065632476 -7.5145849e-07 -3.452531e-06 8.7613715e-07 3.2201834e-07 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-1.3522641e-06 3.4855436e-07 1.9792387e-07 -0.0065632908 0 9495100 -0.0065632913 -0.0065632913 -2.6383703e-07 -1.3284193e-06 3.423144e-07 1.9459381e-07 -0.0065632913 0 9495200 -0.0065632918 -0.0065632918 -2.5920432e-07 -1.3051437e-06 3.3621995e-07 1.9131079e-07 -0.0065632918 0 9495300 -0.0065632922 -0.0065632922 -2.5469308e-07 -1.2824221e-06 3.3026737e-07 1.8807545e-07 -0.0065632922 0 9495400 -0.0065632927 -0.0065632927 -2.5029939e-07 -1.2602395e-06 3.244531e-07 1.8488826e-07 -0.0065632927 0 9495500 -0.0065632932 -0.0065632932 -2.4601945e-07 -1.2385816e-06 3.1877367e-07 1.8174962e-07 -0.0065632932 0 9495600 -0.0065632936 -0.0065632936 -2.4184967e-07 -1.2174345e-06 3.132257e-07 1.7865978e-07 -0.0065632936 0 9495700 -0.0065632941 -0.0065632941 -2.3778653e-07 -1.1967844e-06 3.0780588e-07 1.7561894e-07 -0.0065632941 0 9495800 -0.0065632945 -0.0065632945 -2.3382667e-07 -1.1766182e-06 3.0251099e-07 1.7262718e-07 -0.0065632945 0 9495900 -0.0065632949 -0.0065632949 -2.2996686e-07 -1.156923e-06 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9498700 -0.0065633049 -0.0065633049 -1.5240172e-07 -7.5426771e-07 1.9134245e-07 1.057201e-07 -0.0065633049 0 9498800 -0.0065633052 -0.0065633052 -1.5044441e-07 -7.4397923e-07 1.8863373e-07 1.0401227e-07 -0.0065633052 0 9498900 -0.0065633055 -0.0065633055 -1.4852857e-07 -7.3390539e-07 1.8598186e-07 1.0233783e-07 -0.0065633055 0 9498972 -0.0065633057 -0.0065633057 -1.4717421e-07 -7.2678209e-07 1.841069e-07 1.0115255e-07 -0.0065633057 0 Loop time of 46.4338 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656309317464 -0.00656330568747 -0.00656330569036 Force two-norm initial, final = 2.59534e-05 1.70041e-06 Force max component initial, final = 2.28098e-05 4.03365e-07 Final line search alpha, max atom move = 1 4.03365e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.58 | 41.58 | 41.58 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2804 | 1.2804 | 1.2804 | 0.0 | 2.76 Output | 0.019961 | 0.019961 | 0.019961 | 0.0 | 0.04 Modify | 0.027505 | 0.027505 | 0.027505 | 0.0 | 0.06 Other | | 3.526 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9498972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9498972 -0.0065654036 -0.0065654036 -0.0028482966 0.0041304779 -0.0033042498 -0.0093711179 -0.0065654036 0 9499000 -0.0065654099 -0.0065654099 -5.1650231e-05 0.0010368213 -0.00038039597 -0.00081137602 -0.0065654099 0 9499100 -0.0065654141 -0.0065654141 -1.163183e-06 -1.9688877e-06 -1.0536626e-06 -4.6699862e-07 -0.0065654141 0 9499200 -0.0065654179 -0.0065654179 -1.1287468e-06 -4.0216599e-06 7.5253803e-07 -1.1711855e-07 -0.0065654179 0 9499300 -0.0065654216 -0.0065654216 -1.0943922e-06 -3.9357768e-06 7.4389083e-07 -9.1290528e-08 -0.0065654216 0 9499400 -0.0065654252 -0.0065654252 -1.061444e-06 -3.846675e-06 7.2984602e-07 -6.7503146e-08 -0.0065654252 0 9499500 -0.0065654286 -0.0065654286 -1.0298383e-06 -3.7599081e-06 7.1598086e-07 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5.3769928e-08 -0.0065655364 0 9508700 -0.0065655369 -0.0065655369 -1.7645374e-07 -7.2154027e-07 1.395763e-07 5.2602733e-08 -0.0065655369 0 9508800 -0.0065655374 -0.0065655374 -1.74392e-07 -7.1228659e-07 1.3765275e-07 5.1457854e-08 -0.0065655374 0 9508900 -0.0065655379 -0.0065655379 -1.7237233e-07 -7.0322071e-07 1.3576874e-07 5.0334983e-08 -0.0065655379 0 9508972 -0.0065655382 -0.0065655382 -1.7094362e-07 -6.9680697e-07 1.3443619e-07 4.9539934e-08 -0.0065655382 0 Loop time of 46.3345 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656540355735 -0.00656553821448 -0.00656553821917 Force two-norm initial, final = 2.91407e-05 2.16741e-06 Force max component initial, final = 2.47448e-05 5.09568e-07 Final line search alpha, max atom move = 1 5.09568e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.694 | 41.694 | 41.694 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98854 | 0.98854 | 0.98854 | 0.0 | 2.13 Output | 0.061621 | 0.061621 | 0.061621 | 0.0 | 0.13 Modify | 0.085137 | 0.085137 | 0.085137 | 0.0 | 0.18 Other | | 3.506 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9508972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9508972 -0.0065677523 -0.0065677523 -0.002981638 0.0042088041 -0.0038149454 -0.0093387727 -0.0065677523 0 9509000 -0.0065677589 -0.0065677589 -5.3837714e-05 0.001088969 -0.00045055474 -0.00079992737 -0.0065677589 0 9509100 -0.0065677635 -0.0065677635 -1.0945673e-06 -6.3017269e-07 -1.8684586e-06 -7.8507048e-07 -0.0065677635 0 9509200 -0.0065677677 -0.0065677677 -1.0622769e-06 -2.8905881e-06 1.1785999e-07 -4.1410256e-07 -0.0065677677 0 9509300 -0.0065677718 -0.0065677718 -1.0302184e-06 -2.8319587e-06 1.2371159e-07 -3.8240802e-07 -0.0065677718 0 9509400 -0.0065677757 -0.0065677757 -9.9949773e-07 -2.768937e-06 1.2338651e-07 -3.5294266e-07 -0.0065677757 0 9509500 -0.0065677795 -0.0065677795 -9.7005239e-07 -2.7075788e-06 1.228998e-07 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-0.0065679094 0 9518600 -0.0065679101 -0.0065679101 -1.856456e-07 -5.6087441e-07 2.5341368e-08 -2.1403773e-08 -0.0065679101 0 9518700 -0.0065679108 -0.0065679108 -1.8367567e-07 -5.5404355e-07 2.4879028e-08 -2.1862485e-08 -0.0065679108 0 9518800 -0.0065679114 -0.0065679114 -1.8174461e-07 -5.473488e-07 2.4426533e-08 -2.2311567e-08 -0.0065679114 0 9518900 -0.0065679121 -0.0065679121 -1.7985141e-07 -5.4078685e-07 2.3983671e-08 -2.2751037e-08 -0.0065679121 0 9518972 -0.0065679125 -0.0065679125 -1.7851116e-07 -5.3614264e-07 2.3670663e-08 -2.3061511e-08 -0.0065679125 0 Loop time of 46.3767 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656775225113 -0.0065679125336 -0.00656791254001 Force two-norm initial, final = 2.96379e-05 2.53324e-06 Force max component initial, final = 2.46543e-05 5.82733e-07 Final line search alpha, max atom move = 1 5.82733e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.143 | 42.143 | 42.143 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98042 | 0.98042 | 0.98042 | 0.0 | 2.11 Output | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Modify | 0.07316 | 0.07316 | 0.07316 | 0.0 | 0.16 Other | | 3.177 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9518972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9518972 -0.0065698368 -0.0065698368 -0.0025500474 0.0047293541 -0.0043442168 -0.0080352795 -0.0065698368 0 9519000 -0.006569843 -0.006569843 -4.5949473e-05 0.0011539778 -0.00059674117 -0.00069508503 -0.006569843 0 9519100 -0.0065698469 -0.0065698469 -8.5365311e-07 1.228154e-06 -2.9447497e-06 -8.4436366e-07 -0.0065698469 0 9519200 -0.0065698506 -0.0065698506 -8.2961425e-07 -1.3480261e-06 -6.4245462e-07 -4.9836206e-07 -0.0065698506 0 9519300 -0.0065698542 -0.0065698542 -8.0563672e-07 -1.3246614e-06 -6.2049724e-07 -4.7175155e-07 -0.0065698542 0 9519400 -0.0065698576 -0.0065698576 -7.8266361e-07 -1.2952381e-06 -6.057889e-07 -4.4696381e-07 -0.0065698576 0 9519500 -0.0065698609 -0.0065698609 -7.6064785e-07 -1.2666273e-06 -5.9157424e-07 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-1.718846e-07 -2.8803736e-07 -1.3652175e-07 -9.1094694e-08 -0.006569989 0 9528600 -0.0065699897 -0.0065699897 -1.7029399e-07 -2.8482364e-07 -1.3508488e-07 -9.0973454e-08 -0.0065699897 0 9528700 -0.0065699905 -0.0065699905 -1.6873308e-07 -2.8167228e-07 -1.3367547e-07 -9.0851484e-08 -0.0065699905 0 9528800 -0.0065699912 -0.0065699912 -1.6720107e-07 -2.7858175e-07 -1.3229283e-07 -9.072864e-08 -0.0065699912 0 9528900 -0.006569992 -0.006569992 -1.6569724e-07 -2.755506e-07 -1.3093632e-07 -9.0604791e-08 -0.006569992 0 9528972 -0.0065699925 -0.0065699925 -1.646315e-07 -2.7340413e-07 -1.2997544e-07 -9.0514945e-08 -0.0065699925 0 Loop time of 46.5727 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656983681864 -0.00656999247321 -0.0065699924805 Force two-norm initial, final = 2.7865e-05 2.69955e-06 Force max component initial, final = 2.12086e-05 5.98381e-07 Final line search alpha, max atom move = 1 5.98381e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.023 | 42.023 | 42.023 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0991 | 1.0991 | 1.0991 | 0.0 | 2.36 Output | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 0.01 Modify | 0.084375 | 0.084375 | 0.084375 | 0.0 | 0.18 Other | | 3.363 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9528972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9528972 -0.0065712811 -0.0065712811 -0.0016694064 0.0046159591 -0.0043201245 -0.0053040537 -0.0065712811 0 9529000 -0.0065712852 -0.0065712852 -3.0124065e-05 0.001051521 -0.00067617589 -0.00046571727 -0.0065712852 0 9529100 -0.0065712877 -0.0065712877 -5.0739634e-07 2.4761733e-06 -3.4164382e-06 -5.8192404e-07 -0.0065712877 0 9529200 -0.00657129 -0.00657129 -4.9501966e-07 -4.6044562e-08 -1.1139881e-06 -3.2502634e-07 -0.00657129 0 9529300 -0.0065712922 -0.0065712922 -4.8266957e-07 -5.1245747e-08 -1.0840101e-06 -3.1275282e-07 -0.0065712922 0 9529400 -0.0065712944 -0.0065712944 -4.7081591e-07 -4.9785717e-08 -1.061226e-06 -3.0143603e-07 -0.0065712944 0 9529500 -0.0065712965 -0.0065712965 -4.5943582e-07 -4.8395212e-08 -1.0390835e-06 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-2.8092659e-08 -5.3328439e-07 -1.4650865e-07 -0.0065713488 0 9533200 -0.0065713498 -0.0065713498 -2.3271963e-07 -2.7904047e-08 -5.2481024e-07 -1.454446e-07 -0.0065713498 0 9533300 -0.0065713509 -0.0065713509 -2.2956603e-07 -2.7722931e-08 -5.1653871e-07 -1.4443645e-07 -0.0065713509 0 9533400 -0.0065713519 -0.0065713519 -2.2649782e-07 -2.7548827e-08 -5.0846422e-07 -1.4348041e-07 -0.0065713519 0 9533500 -0.006571353 -0.006571353 -2.2351183e-07 -2.7381294e-08 -5.0058132e-07 -1.4257289e-07 -0.006571353 0 9533600 -0.006571354 -0.006571354 -2.2060507e-07 -2.7219913e-08 -4.9288475e-07 -1.4171056e-07 -0.006571354 0 9533700 -0.006571355 -0.006571355 -2.1777465e-07 -2.7064294e-08 -4.8536939e-07 -1.4089028e-07 -0.006571355 0 9533800 -0.006571356 -0.006571356 -2.1501783e-07 -2.6914063e-08 -4.7803028e-07 -1.4010915e-07 -0.006571356 0 9533900 -0.006571357 -0.006571357 -2.1233198e-07 -2.6768892e-08 -4.7086263e-07 -1.3936443e-07 -0.006571357 0 9534000 -0.006571358 -0.006571358 -2.0971457e-07 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-2.5533554e-08 -4.0765256e-07 -1.3343272e-07 -0.0065713663 0 9535000 -0.0065713672 -0.0065713672 -1.8682313e-07 -2.5426701e-08 -4.0209076e-07 -1.3295194e-07 -0.0065713672 0 9535100 -0.0065713681 -0.0065713681 -1.8482022e-07 -2.5322156e-08 -3.9665256e-07 -1.3248594e-07 -0.0065713681 0 9535200 -0.006571369 -0.006571369 -1.8286269e-07 -2.5219782e-08 -3.913347e-07 -1.3203358e-07 -0.006571369 0 9535300 -0.0065713698 -0.0065713698 -1.8094909e-07 -2.5119436e-08 -3.8613399e-07 -1.3159384e-07 -0.0065713698 0 9535400 -0.0065713707 -0.0065713707 -1.7907803e-07 -2.5021007e-08 -3.8104735e-07 -1.3116574e-07 -0.0065713707 0 9535500 -0.0065713715 -0.0065713715 -1.7724817e-07 -2.4924362e-08 -3.7607177e-07 -1.3074838e-07 -0.0065713715 0 9535600 -0.0065713724 -0.0065713724 -1.7545823e-07 -2.4829398e-08 -3.7120435e-07 -1.3034093e-07 -0.0065713724 0 9535700 -0.0065713732 -0.0065713732 -1.7370695e-07 -2.4736011e-08 -3.6644225e-07 -1.2994258e-07 -0.0065713732 0 9535800 -0.0065713741 -0.0065713741 -1.7199316e-07 -2.4644114e-08 -3.6178274e-07 -1.2955264e-07 -0.0065713741 0 9535900 -0.0065713749 -0.0065713749 -1.7031572e-07 -2.4553609e-08 -3.5722313e-07 -1.2917043e-07 -0.0065713749 0 9536000 -0.0065713757 -0.0065713757 -1.6867352e-07 -2.4464419e-08 -3.5276084e-07 -1.2879531e-07 -0.0065713757 0 9536100 -0.0065713765 -0.0065713765 -1.6706552e-07 -2.4376473e-08 -3.4839335e-07 -1.2842673e-07 -0.0065713765 0 9536200 -0.0065713773 -0.0065713773 -1.6549066e-07 -2.4289682e-08 -3.4411819e-07 -1.2806412e-07 -0.0065713773 0 9536300 -0.0065713781 -0.0065713781 -1.63948e-07 -2.4203995e-08 -3.3993301e-07 -1.2770699e-07 -0.0065713781 0 9536400 -0.0065713789 -0.0065713789 -1.6243658e-07 -2.4119349e-08 -3.3583548e-07 -1.273549e-07 -0.0065713789 0 9536500 -0.0065713797 -0.0065713797 -1.6095546e-07 -2.4035655e-08 -3.3182335e-07 -1.2700738e-07 -0.0065713797 0 9536600 -0.0065713805 -0.0065713805 -1.5950381e-07 -2.3952907e-08 -3.2789446e-07 -1.2666407e-07 -0.0065713805 0 9536700 -0.0065713813 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-0.0065713944 -0.0065713944 -1.3655155e-07 -2.2506494e-08 -2.6655855e-07 -1.2058961e-07 -0.0065713944 0 9538600 -0.0065713951 -0.0065713951 -1.3554507e-07 -2.2435241e-08 -2.6391809e-07 -1.2028188e-07 -0.0065713951 0 9538700 -0.0065713958 -0.0065713958 -1.3455526e-07 -2.2364353e-08 -2.6132675e-07 -1.1997467e-07 -0.0065713958 0 9538800 -0.0065713965 -0.0065713965 -1.3358171e-07 -2.2293838e-08 -2.5878333e-07 -1.1966795e-07 -0.0065713965 0 9538900 -0.0065713972 -0.0065713972 -1.32624e-07 -2.2223675e-08 -2.5628668e-07 -1.1936166e-07 -0.0065713972 0 9538972 -0.0065713976 -0.0065713976 -1.3194406e-07 -2.2173371e-08 -2.5451743e-07 -1.1914138e-07 -0.0065713976 0 Loop time of 46.377 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657128107551 -0.00657139763017 -0.0065713976369 Force two-norm initial, final = 2.23208e-05 2.59466e-06 Force max component initial, final = 1.39972e-05 5.36758e-07 Final line search alpha, max atom move = 1 5.36758e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.565 | 41.565 | 41.565 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.241 | 1.241 | 1.241 | 0.0 | 2.68 Output | 0.044722 | 0.044722 | 0.044722 | 0.0 | 0.10 Modify | 0.089985 | 0.089985 | 0.089985 | 0.0 | 0.19 Other | | 3.436 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9538972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538972 -0.0065716428 -0.0065716428 -0.00027406068 0.004421411 -0.0042152706 -0.0010283225 -0.0065716428 0 9539000 -0.0065716452 -0.0065716452 -5.3699847e-06 0.00087476359 -0.0007873852 -0.00010348834 -0.0065716452 0 9539100 -0.0065716461 -0.0065716461 -1.7578217e-07 2.6158322e-06 -2.9204371e-06 -2.2274166e-07 -0.0065716461 0 9539200 -0.0065716469 -0.0065716469 -1.7370064e-07 2.7765359e-07 -6.8032388e-07 -1.1843163e-07 -0.0065716469 0 9539300 -0.0065716477 -0.0065716477 -1.7160886e-07 2.6655914e-07 -6.6343871e-07 -1.17947e-07 -0.0065716477 0 9539400 -0.0065716485 -0.0065716485 -1.6957364e-07 2.61937e-07 -6.5297127e-07 -1.1768665e-07 -0.0065716485 0 9539500 -0.0065716493 -0.0065716493 -1.6759307e-07 2.5744421e-07 -6.4277817e-07 -1.1744525e-07 -0.0065716493 0 9539600 -0.0065716501 -0.0065716501 -1.656651e-07 2.5306043e-07 -6.3283525e-07 -1.1722047e-07 -0.0065716501 0 9539700 -0.0065716509 -0.0065716509 -1.6378774e-07 2.4878277e-07 -6.2313541e-07 -1.1701059e-07 -0.0065716509 0 9539800 -0.0065716517 -0.0065716517 -1.6195914e-07 2.4460844e-07 -6.1367181e-07 -1.1681405e-07 -0.0065716517 0 9539900 -0.0065716524 -0.0065716524 -1.6017748e-07 2.4053476e-07 -6.0443783e-07 -1.1662938e-07 -0.0065716524 0 9540000 -0.0065716532 -0.0065716532 -1.5844107e-07 2.3655906e-07 -5.9542702e-07 -1.1645525e-07 -0.0065716532 0 9540100 -0.0065716539 -0.0065716539 -1.5674827e-07 2.3267877e-07 -5.8663315e-07 -1.1629044e-07 -0.0065716539 0 9540200 -0.0065716547 -0.0065716547 -1.5509751e-07 2.2889138e-07 -5.7805014e-07 -1.1613378e-07 -0.0065716547 0 9540300 -0.0065716554 -0.0065716554 -1.5348731e-07 2.2519446e-07 -5.6967214e-07 -1.1598425e-07 -0.0065716554 0 9540400 -0.0065716561 -0.0065716561 -1.5191623e-07 2.2158561e-07 -5.6149343e-07 -1.1584088e-07 -0.0065716561 0 9540500 -0.0065716569 -0.0065716569 -1.503829e-07 2.1806253e-07 -5.5350846e-07 -1.1570277e-07 -0.0065716569 0 9540600 -0.0065716576 -0.0065716576 -1.4888603e-07 2.1462294e-07 -5.4571191e-07 -1.1556911e-07 -0.0065716576 0 9540700 -0.0065716583 -0.0065716583 -1.4742436e-07 2.1126464e-07 -5.3809853e-07 -1.1543919e-07 -0.0065716583 0 9540800 -0.006571659 -0.006571659 -1.4599668e-07 2.0798552e-07 -5.3066327e-07 -1.1531228e-07 -0.006571659 0 9540900 -0.0065716597 -0.0065716597 -1.4460185e-07 2.0478345e-07 -5.2340122e-07 -1.1518779e-07 -0.0065716597 0 9541000 -0.0065716604 -0.0065716604 -1.4323877e-07 2.0165642e-07 -5.1630762e-07 -1.1506513e-07 -0.0065716604 0 9541100 -0.0065716611 -0.0065716611 -1.4190641e-07 1.9860244e-07 -5.0937785e-07 -1.1494381e-07 -0.0065716611 0 9541200 -0.0065716618 -0.0065716618 -1.4060372e-07 1.9561959e-07 -5.0260743e-07 -1.1482333e-07 -0.0065716618 0 9541300 -0.0065716625 -0.0065716625 -1.3932975e-07 1.9270601e-07 -4.95992e-07 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-1.1358923e-07 -0.0065716685 0 9542300 -0.0065716691 -0.0065716691 -1.2798236e-07 1.6700092e-07 -4.3749051e-07 -1.1345751e-07 -0.0065716691 0 9542400 -0.0065716698 -0.0065716698 -1.269704e-07 1.6473885e-07 -4.3232644e-07 -1.1332363e-07 -0.0065716698 0 9542500 -0.0065716704 -0.0065716704 -1.2597813e-07 1.625271e-07 -4.2727403e-07 -1.1318746e-07 -0.0065716704 0 9542600 -0.0065716711 -0.0065716711 -1.2500498e-07 1.6036435e-07 -4.2233033e-07 -1.1304896e-07 -0.0065716711 0 9542700 -0.0065716717 -0.0065716717 -1.2405038e-07 1.5824934e-07 -4.1749245e-07 -1.1290803e-07 -0.0065716717 0 9542800 -0.0065716723 -0.0065716723 -1.2311381e-07 1.5618081e-07 -4.127576e-07 -1.1276464e-07 -0.0065716723 0 9542900 -0.0065716729 -0.0065716729 -1.2219475e-07 1.5415756e-07 -4.0812305e-07 -1.1261875e-07 -0.0065716729 0 9543000 -0.0065716736 -0.0065716736 -1.2129269e-07 1.5217841e-07 -4.0358618e-07 -1.1247028e-07 -0.0065716736 0 9543100 -0.0065716742 -0.0065716742 -1.2040715e-07 1.502422e-07 -3.9914441e-07 -1.1231925e-07 -0.0065716742 0 9543200 -0.0065716748 -0.0065716748 -1.195377e-07 1.4834783e-07 -3.9479527e-07 -1.1216566e-07 -0.0065716748 0 9543300 -0.0065716754 -0.0065716754 -1.1868385e-07 1.4649423e-07 -3.9053633e-07 -1.1200946e-07 -0.0065716754 0 9543400 -0.006571676 -0.006571676 -1.178452e-07 1.4468033e-07 -3.8636523e-07 -1.1185069e-07 -0.006571676 0 9543500 -0.0065716766 -0.0065716766 -1.1702132e-07 1.429051e-07 -3.8227973e-07 -1.1168934e-07 -0.0065716766 0 9543600 -0.0065716772 -0.0065716772 -1.1621181e-07 1.4116757e-07 -3.7827756e-07 -1.1152543e-07 -0.0065716772 0 9543700 -0.0065716778 -0.0065716778 -1.1541629e-07 1.3946674e-07 -3.7435661e-07 -1.11359e-07 -0.0065716778 0 9543800 -0.0065716784 -0.0065716784 -1.1463438e-07 1.3780169e-07 -3.7051477e-07 -1.1119005e-07 -0.0065716784 0 9543900 -0.006571679 -0.006571679 -1.1386572e-07 1.361715e-07 -3.6675e-07 -1.1101864e-07 -0.006571679 0 9544000 -0.0065716796 -0.0065716796 -1.1310996e-07 1.3457527e-07 -3.6306035e-07 -1.1084479e-07 -0.0065716796 0 9544100 -0.0065716802 -0.0065716802 -1.1236676e-07 1.3301214e-07 -3.5944387e-07 -1.1066854e-07 -0.0065716802 0 9544200 -0.0065716808 -0.0065716808 -1.1163579e-07 1.3148125e-07 -3.5589873e-07 -1.1048991e-07 -0.0065716808 0 9544300 -0.0065716814 -0.0065716814 -1.1091676e-07 1.2998181e-07 -3.5242309e-07 -1.10309e-07 -0.0065716814 0 9544400 -0.006571682 -0.006571682 -1.1020934e-07 1.28513e-07 -3.4901521e-07 -1.1012582e-07 -0.006571682 0 9544500 -0.0065716825 -0.0065716825 -1.0951324e-07 1.2707405e-07 -3.4567335e-07 -1.0994042e-07 -0.0065716825 0 9544600 -0.0065716831 -0.0065716831 -1.0882817e-07 1.2566422e-07 -3.4239587e-07 -1.0975286e-07 -0.0065716831 0 9544700 -0.0065716837 -0.0065716837 -1.0815387e-07 1.2428274e-07 -3.3918116e-07 -1.0956321e-07 -0.0065716837 0 9544800 -0.0065716842 -0.0065716842 -1.0749008e-07 1.2292893e-07 -3.3602764e-07 -1.0937151e-07 -0.0065716842 0 9544900 -0.0065716848 -0.0065716848 -1.068365e-07 1.2160208e-07 -3.3293378e-07 -1.0917781e-07 -0.0065716848 0 9545000 -0.0065716854 -0.0065716854 -1.0619291e-07 1.2030153e-07 -3.2989808e-07 -1.0898219e-07 -0.0065716854 0 9545100 -0.0065716859 -0.0065716859 -1.0555908e-07 1.1902658e-07 -3.2691913e-07 -1.0878469e-07 -0.0065716859 0 9545200 -0.0065716865 -0.0065716865 -1.0493473e-07 1.1777666e-07 -3.239955e-07 -1.0858535e-07 -0.0065716865 0 9545300 -0.0065716871 -0.0065716871 -1.0431968e-07 1.1655109e-07 -3.2112585e-07 -1.0838428e-07 -0.0065716871 0 9545400 -0.0065716876 -0.0065716876 -1.0371367e-07 1.153493e-07 -3.1830883e-07 -1.0818149e-07 -0.0065716876 0 9545500 -0.0065716882 -0.0065716882 -1.0311652e-07 1.1417068e-07 -3.1554316e-07 -1.0797707e-07 -0.0065716882 0 9545600 -0.0065716887 -0.0065716887 -1.02528e-07 1.1301467e-07 -3.128276e-07 -1.0777107e-07 -0.0065716887 0 9545700 -0.0065716893 -0.0065716893 -1.0194792e-07 1.118807e-07 -3.1016092e-07 -1.0756354e-07 -0.0065716893 0 9545800 -0.0065716898 -0.0065716898 -1.0137607e-07 1.1076825e-07 -3.0754191e-07 -1.0735454e-07 -0.0065716898 0 9545900 -0.0065716904 -0.0065716904 -1.0081228e-07 1.0967677e-07 -3.0496947e-07 -1.0714415e-07 -0.0065716904 0 9546000 -0.0065716909 -0.0065716909 -1.0025635e-07 1.0860577e-07 -3.0244243e-07 -1.0693241e-07 -0.0065716909 0 9546100 -0.0065716914 -0.0065716914 -9.9708123e-08 1.0755474e-07 -2.9995974e-07 -1.0671937e-07 -0.0065716914 0 9546200 -0.006571692 -0.006571692 -9.9167402e-08 1.0652319e-07 -2.9752029e-07 -1.065051e-07 -0.006571692 0 9546300 -0.0065716925 -0.0065716925 -9.8634029e-08 1.0551067e-07 -2.9512311e-07 -1.0628965e-07 -0.0065716925 0 9546400 -0.006571693 -0.006571693 -9.8107847e-08 1.0451669e-07 -2.9276714e-07 -1.0607309e-07 -0.006571693 0 9546500 -0.0065716936 -0.0065716936 -9.7588689e-08 1.0354082e-07 -2.9045143e-07 -1.0585545e-07 -0.0065716936 0 9546600 -0.0065716941 -0.0065716941 -9.7076405e-08 1.0258263e-07 -2.8817504e-07 -1.056368e-07 -0.0065716941 0 9546700 -0.0065716946 -0.0065716946 -9.6570858e-08 1.0164168e-07 -2.8593703e-07 -1.0541722e-07 -0.0065716946 0 9546800 -0.0065716951 -0.0065716951 -9.6071876e-08 1.0071757e-07 -2.8373651e-07 -1.0519668e-07 -0.0065716951 0 9546900 -0.0065716957 -0.0065716957 -9.557933e-08 9.9809906e-08 -2.815726e-07 -1.049753e-07 -0.0065716957 0 9547000 -0.0065716962 -0.0065716962 -9.5093094e-08 9.8918287e-08 -2.7944445e-07 -1.0475311e-07 -0.0065716962 0 9547100 -0.0065716967 -0.0065716967 -9.4613016e-08 9.8042344e-08 -2.7735123e-07 -1.0453016e-07 -0.0065716967 0 9547200 -0.0065716972 -0.0065716972 -9.4138981e-08 9.7181694e-08 -2.7529214e-07 -1.043065e-07 -0.0065716972 0 9547300 -0.0065716977 -0.0065716977 -9.3670864e-08 9.6335989e-08 -2.7326639e-07 -1.0408218e-07 -0.0065716977 0 9547400 -0.0065716982 -0.0065716982 -9.320853e-08 9.5504878e-08 -2.7127323e-07 -1.0385724e-07 -0.0065716982 0 9547500 -0.0065716988 -0.0065716988 -9.2751864e-08 9.4688017e-08 -2.6931189e-07 -1.0363172e-07 -0.0065716988 0 9547600 -0.0065716993 -0.0065716993 -9.2300766e-08 9.3885065e-08 -2.6738168e-07 -1.0340569e-07 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-0.0065717037 0 9548600 -0.0065717042 -0.0065717042 -8.8071843e-08 8.6554282e-08 -2.496447e-07 -1.0112511e-07 -0.0065717042 0 9548700 -0.0065717047 -0.0065717047 -8.7675012e-08 8.5884938e-08 -2.4801411e-07 -1.0089586e-07 -0.0065717047 0 9548800 -0.0065717052 -0.0065717052 -8.7282569e-08 8.522615e-08 -2.4640733e-07 -1.0066653e-07 -0.0065717052 0 9548900 -0.0065717057 -0.0065717057 -8.6894431e-08 8.4577694e-08 -2.4482382e-07 -1.0043716e-07 -0.0065717057 0 9548972 -0.006571706 -0.006571706 -8.6617584e-08 8.4117074e-08 -2.4369783e-07 -1.00272e-07 -0.006571706 0 Loop time of 46.311 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657164276445 -0.00657170603196 -0.00657170603678 Force two-norm initial, final = 1.65942e-05 2.19476e-06 Force max component initial, final = 1.16666e-05 4.115e-07 Final line search alpha, max atom move = 1 4.115e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.78 | 41.78 | 41.78 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98896 | 0.98896 | 0.98896 | 0.0 | 2.14 Output | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.05 Modify | 0.031682 | 0.031682 | 0.031682 | 0.0 | 0.07 Other | | 3.488 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9548972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9548972 -0.0065705833 -0.0065705833 0.0015179793 0.0038419249 -0.0038351518 0.0045471647 -0.0065705833 0 9549000 -0.0065705861 -0.0065705861 2.6236035e-05 0.0005797074 -0.00087460737 0.00037360808 -0.0065705861 0 9549100 -0.006570587 -0.006570587 7.2914813e-09 1.1096145e-06 -6.8412447e-07 -4.0361557e-07 -0.006570587 0 9549200 -0.0065705879 -0.0065705879 7.8637703e-09 -7.639354e-07 1.2758143e-06 -4.882876e-07 -0.0065705879 0 9549300 -0.0065705888 -0.0065705888 8.1405839e-09 -7.4481462e-07 1.2405702e-06 -4.7133379e-07 -0.0065705888 0 9549400 -0.0065705896 -0.0065705896 8.296841e-09 -7.2115367e-07 1.2013529e-06 -4.5530873e-07 -0.0065705896 0 9549500 -0.0065705903 -0.0065705903 8.3441864e-09 -6.9825583e-07 1.163322e-06 -4.4003365e-07 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-0.006570625 -3.4210757e-08 -2.1204102e-08 1.6033483e-09 -8.3031517e-08 -0.006570625 0 9558700 -0.0065706252 -0.0065706252 -3.4353668e-08 -1.9726418e-08 -9.7103273e-10 -8.2363553e-08 -0.0065706252 0 9558800 -0.0065706255 -0.0065706255 -3.4491553e-08 -1.8288318e-08 -3.4752896e-09 -8.1711051e-08 -0.0065706255 0 9558900 -0.0065706258 -0.0065706258 -3.4624546e-08 -1.6888683e-08 -5.9113938e-09 -8.107356e-08 -0.0065706258 0 9558972 -0.006570626 -0.006570626 -3.4717339e-08 -1.5904156e-08 -7.6242659e-09 -8.0623595e-08 -0.006570626 0 Loop time of 46.1546 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657058326104 -0.00657062596322 -0.00657062596589 Force two-norm initial, final = 1.89379e-05 1.63435e-06 Force max component initial, final = 1.19981e-05 3.00243e-07 Final line search alpha, max atom move = 1 3.00243e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.625 | 41.625 | 41.625 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2129 | 1.2129 | 1.2129 | 0.0 | 2.63 Output | 0.023814 | 0.023814 | 0.023814 | 0.0 | 0.05 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.24 Other | | 3.184 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9558972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9558972 -0.0065679918 -0.0065679918 0.003481878 0.0028906955 -0.0032145496 0.010769488 -0.0065679918 0 9559000 -0.0065679987 -0.0065679987 6.0973628e-05 0.00019648347 -0.00092101936 0.00090745678 -0.0065679987 0 9559100 -0.006568003 -0.006568003 9.7756454e-09 -1.4307788e-06 3.4037158e-06 -1.9436101e-06 -0.006568003 0 9559200 -0.0065680069 -0.0065680069 2.2002335e-08 -2.6105667e-06 4.8708899e-06 -2.1943162e-06 -0.0065680069 0 9559300 -0.0065680107 -0.0065680107 3.3110922e-08 -2.5330666e-06 4.7341254e-06 -2.1017261e-06 -0.0065680107 0 9559400 -0.0065680142 -0.0065680142 4.3130843e-08 -2.454718e-06 4.5980383e-06 -2.0139278e-06 -0.0065680142 0 9559500 -0.0065680175 -0.0065680175 5.2146803e-08 -2.3792138e-06 4.4662978e-06 -1.9306436e-06 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-6.6706384e-07 1.3076342e-06 -4.1788646e-07 -0.0065680793 0 9564200 -0.0065680798 -0.0065680798 7.2685418e-08 -6.5091517e-07 1.2761996e-06 -4.0722819e-07 -0.0065680798 0 9564300 -0.0065680803 -0.0065680803 7.1156163e-08 -6.3523332e-07 1.2456442e-06 -3.969424e-07 -0.0065680803 0 9564400 -0.0065680808 -0.0065680808 6.9641511e-08 -6.2000293e-07 1.2159407e-06 -3.8701325e-07 -0.0065680808 0 9564500 -0.0065680812 -0.0065680812 6.8142617e-08 -6.0520918e-07 1.1870627e-06 -3.7742566e-07 -0.0065680812 0 9564600 -0.0065680817 -0.0065680817 6.6660502e-08 -5.9083779e-07 1.1589846e-06 -3.6816531e-07 -0.0065680817 0 9564700 -0.0065680821 -0.0065680821 6.5196042e-08 -5.7687505e-07 1.1316817e-06 -3.5921857e-07 -0.0065680821 0 9564800 -0.0065680825 -0.0065680825 6.3750034e-08 -5.6330766e-07 1.1051302e-06 -3.5057246e-07 -0.0065680825 0 9564900 -0.006568083 -0.006568083 6.2323142e-08 -5.5012286e-07 1.0793069e-06 -3.4221466e-07 -0.006568083 0 9565000 -0.0065680834 -0.0065680834 6.0915941e-08 -5.3730833e-07 1.0541896e-06 -3.3413342e-07 -0.0065680834 0 9565100 -0.0065680837 -0.0065680837 5.9528923e-08 -5.2485221e-07 1.0297565e-06 -3.2631754e-07 -0.0065680837 0 9565200 -0.0065680841 -0.0065680841 5.8162489e-08 -5.1274302e-07 1.0059869e-06 -3.1875638e-07 -0.0065680841 0 9565300 -0.0065680845 -0.0065680845 5.6816977e-08 -5.0096973e-07 9.8286044e-07 -3.1143978e-07 -0.0065680845 0 9565400 -0.0065680849 -0.0065680849 5.5492647e-08 -4.8952167e-07 9.6035768e-07 -3.0435807e-07 -0.0065680849 0 9565500 -0.0065680852 -0.0065680852 5.4189713e-08 -4.7838857e-07 9.384597e-07 -2.97502e-07 -0.0065680852 0 9565600 -0.0065680856 -0.0065680856 5.2908307e-08 -4.6756049e-07 9.1714818e-07 -2.9086277e-07 -0.0065680856 0 9565700 -0.0065680859 -0.0065680859 5.1648531e-08 -4.5702787e-07 8.9640546e-07 -2.84432e-07 -0.0065680859 0 9565800 -0.0065680863 -0.0065680863 5.0410432e-08 -4.4678146e-07 8.7621441e-07 -2.7820165e-07 -0.0065680863 0 9565900 -0.0065680866 -0.0065680866 4.9194007e-08 -4.3681233e-07 8.5655844e-07 -2.7216409e-07 -0.0065680866 0 9566000 -0.0065680869 -0.0065680869 4.7999239e-08 -4.2711188e-07 8.3742157e-07 -2.6631198e-07 -0.0065680869 0 9566100 -0.0065680872 -0.0065680872 4.6826045e-08 -4.1767178e-07 8.1878826e-07 -2.6063835e-07 -0.0065680872 0 9566200 -0.0065680876 -0.0065680876 4.5674336e-08 -4.08484e-07 8.0064351e-07 -2.5513651e-07 -0.0065680876 0 9566300 -0.0065680879 -0.0065680879 4.4543973e-08 -3.9954079e-07 7.829728e-07 -2.4980009e-07 -0.0065680879 0 9566400 -0.0065680882 -0.0065680882 4.3434809e-08 -3.9083464e-07 7.6576207e-07 -2.44623e-07 -0.0065680882 0 9566500 -0.0065680885 -0.0065680885 4.2346653e-08 -3.8235834e-07 7.489977e-07 -2.395994e-07 -0.0065680885 0 9566600 -0.0065680887 -0.0065680887 4.127933e-08 -3.7410487e-07 7.3266654e-07 -2.3472368e-07 -0.0065680887 0 9566700 -0.006568089 -0.006568089 4.0232611e-08 -3.6606746e-07 7.1675581e-07 -2.2999052e-07 -0.006568089 0 9566800 -0.0065680893 -0.0065680893 3.9206268e-08 -3.582396e-07 7.0125321e-07 -2.253948e-07 -0.0065680893 0 9566900 -0.0065680896 -0.0065680896 3.8200047e-08 -3.5061498e-07 6.8614673e-07 -2.2093161e-07 -0.0065680896 0 9567000 -0.0065680899 -0.0065680899 3.7213706e-08 -3.4318747e-07 6.7142484e-07 -2.1659626e-07 -0.0065680899 0 9567100 -0.0065680901 -0.0065680901 3.6246964e-08 -3.359512e-07 6.5707634e-07 -2.1238425e-07 -0.0065680901 0 9567200 -0.0065680904 -0.0065680904 3.5299547e-08 -3.2890044e-07 6.4309036e-07 -2.0829127e-07 -0.0065680904 0 9567300 -0.0065680906 -0.0065680906 3.4371178e-08 -3.2202969e-07 6.294564e-07 -2.0431317e-07 -0.0065680906 0 9567400 -0.0065680909 -0.0065680909 3.3461541e-08 -3.1533363e-07 6.1616427e-07 -2.0044601e-07 -0.0065680909 0 9567500 -0.0065680912 -0.0065680912 3.2570364e-08 -3.0880708e-07 6.0320415e-07 -1.9668598e-07 -0.0065680912 0 9567600 -0.0065680914 -0.0065680914 3.1697332e-08 -3.0244504e-07 5.9056646e-07 -1.9302942e-07 -0.0065680914 0 9567700 -0.0065680916 -0.0065680916 3.0842146e-08 -2.9624271e-07 5.7824197e-07 -1.8947282e-07 -0.0065680916 0 9567800 -0.0065680919 -0.0065680919 3.0004486e-08 -2.9019541e-07 5.6622171e-07 -1.8601285e-07 -0.0065680919 0 9567900 -0.0065680921 -0.0065680921 2.9184053e-08 -2.8429862e-07 5.5449702e-07 -1.8264625e-07 -0.0065680921 0 9568000 -0.0065680924 -0.0065680924 2.8380538e-08 -2.7854796e-07 5.430595e-07 -1.7936992e-07 -0.0065680924 0 9568100 -0.0065680926 -0.0065680926 2.759362e-08 -2.7293921e-07 5.3190097e-07 -1.761809e-07 -0.0065680926 0 9568200 -0.0065680928 -0.0065680928 2.6823005e-08 -2.6746826e-07 5.2101357e-07 -1.7307629e-07 -0.0065680928 0 9568300 -0.006568093 -0.006568093 2.6068366e-08 -2.6213117e-07 5.1038963e-07 -1.7005336e-07 -0.006568093 0 9568400 -0.0065680933 -0.0065680933 2.5329402e-08 -2.5692409e-07 5.0002175e-07 -1.6710946e-07 -0.0065680933 0 9568500 -0.0065680935 -0.0065680935 2.46058e-08 -2.5184331e-07 4.8990275e-07 -1.6424204e-07 -0.0065680935 0 9568600 -0.0065680937 -0.0065680937 2.3897269e-08 -2.4688521e-07 4.8002565e-07 -1.6144864e-07 -0.0065680937 0 9568700 -0.0065680939 -0.0065680939 2.3203489e-08 -2.4204634e-07 4.7038373e-07 -1.5872692e-07 -0.0065680939 0 9568800 -0.0065680941 -0.0065680941 2.2524181e-08 -2.373233e-07 4.6097043e-07 -1.5607459e-07 -0.0065680941 0 9568900 -0.0065680943 -0.0065680943 2.1859034e-08 -2.3271284e-07 4.5177942e-07 -1.5348948e-07 -0.0065680943 0 9568972 -0.0065680945 -0.0065680945 2.1388728e-08 -2.2946125e-07 4.4529606e-07 -1.5166863e-07 -0.0065680945 0 Loop time of 46.3119 on 1 procs for 10000 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656799178962 -0.00656809448393 -0.006568094486 Force two-norm initial, final = 3.13376e-05 1.43735e-06 Force max component initial, final = 2.84187e-05 2.28187e-07 Final line search alpha, max atom move = 1 2.28187e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2567 | 1.2567 | 1.2567 | 0.0 | 2.71 Output | 0.019872 | 0.019872 | 0.019872 | 0.0 | 0.04 Modify | 0.03174 | 0.03174 | 0.03174 | 0.0 | 0.07 Other | | 3.397 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9568972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9568972 -0.0065640672 -0.0065640672 0.005303239 0.0016858795 -0.0024557798 0.016679617 -0.0065640672 0 9569000 -0.0065640819 -0.0065640819 9.3695526e-05 -0.00021239534 -0.00091853143 0.0014120133 -0.0065640819 0 9569100 -0.0065640926 -0.0065640926 -3.826514e-08 -3.4553857e-06 8.5271018e-06 -5.1865116e-06 -0.0065640926 0 9569200 -0.0065641026 -0.0065641026 -5.7328847e-09 -3.8674313e-06 9.3682246e-06 -5.5179919e-06 -0.0065641026 0 9569300 -0.006564112 -0.006564112 2.4508682e-08 -3.7407635e-06 9.0931586e-06 -5.2788691e-06 -0.006564112 0 9569400 -0.0065641209 -0.0065641209 5.1859687e-08 -3.6173156e-06 8.8253721e-06 -5.0524774e-06 -0.0065641209 0 9569500 -0.0065641293 -0.0065641293 7.6549614e-08 -3.4989138e-06 8.5667619e-06 -4.8381992e-06 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9578700 -0.0065643162 -0.0065643162 8.4158086e-08 -3.880282e-07 1.0390654e-06 -3.9856292e-07 -0.0065643162 0 9578800 -0.0065643167 -0.0065643167 8.2813686e-08 -3.8158017e-07 1.0219013e-06 -3.9188005e-07 -0.0065643167 0 9578900 -0.0065643171 -0.0065643171 8.1497148e-08 -3.7528339e-07 1.005135e-06 -3.8536015e-07 -0.0065643171 0 9578972 -0.0065643174 -0.0065643174 8.0566166e-08 -3.708409e-07 9.9330327e-07 -3.8076387e-07 -0.0065643174 0 Loop time of 45.8854 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656406720774 -0.00656431742242 -0.00656431742666 Force two-norm initial, final = 4.59552e-05 2.05905e-06 Force max component initial, final = 4.40237e-05 4.852e-07 Final line search alpha, max atom move = 1 4.852e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.146 | 41.146 | 41.146 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0464 | 1.0464 | 1.0464 | 0.0 | 2.28 Output | 0.0046444 | 0.0046444 | 0.0046444 | 0.0 | 0.01 Modify | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.25 Other | | 3.574 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9578972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9578972 -0.0065592515 -0.0065592515 0.006698126 0.00042445815 -0.0016910708 0.021360991 -0.0065592515 0 9579000 -0.0065592752 -0.0065592752 0.00011961102 -0.00057553642 -0.00087195433 0.0018063238 -0.0065592752 0 9579100 -0.0065592933 -0.0065592933 5.9798759e-08 -3.5958341e-06 1.3280802e-05 -9.5055719e-06 -0.0065592933 0 9579200 -0.0065593102 -0.0065593102 1.0895312e-07 -3.3519403e-06 1.3492569e-05 -9.8137693e-06 -0.0065593102 0 9579300 -0.0065593262 -0.0065593262 1.54859e-07 -3.2288493e-06 1.3079541e-05 -9.3861145e-06 -0.0065593262 0 9579400 -0.0065593413 -0.0065593413 1.9596395e-07 -3.1111318e-06 1.2680861e-05 -8.9818378e-06 -0.0065593413 0 9579500 -0.0065593556 -0.0065593556 2.3267091e-07 -2.9989302e-06 1.2296695e-05 -8.5997525e-06 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3.6475931e-06 -1.9135661e-06 -0.0065596225 0 9584200 -0.0065596248 -0.0065596248 3.1087655e-07 -7.6702424e-07 3.5674442e-06 -1.8677903e-06 -0.0065596248 0 9584300 -0.006559627 -0.006559627 3.0545848e-07 -7.4967658e-07 3.4896531e-06 -1.823601e-06 -0.006559627 0 9584400 -0.0065596291 -0.0065596291 3.0011271e-07 -7.3287246e-07 3.4141395e-06 -1.7809289e-06 -0.0065596291 0 9584500 -0.0065596312 -0.0065596312 2.9484233e-07 -7.1659122e-07 3.3408265e-06 -1.7397083e-06 -0.0065596312 0 9584600 -0.0065596333 -0.0065596333 2.8964998e-07 -7.0081308e-07 3.2696398e-06 -1.6998767e-06 -0.0065596333 0 9584700 -0.0065596353 -0.0065596353 2.8453785e-07 -6.8551918e-07 3.2005078e-06 -1.6613751e-06 -0.0065596353 0 9584800 -0.0065596372 -0.0065596372 2.7950775e-07 -6.7069144e-07 3.1333618e-06 -1.6241472e-06 -0.0065596372 0 9584900 -0.0065596391 -0.0065596391 2.7456113e-07 -6.5631257e-07 3.0681355e-06 -1.5881395e-06 -0.0065596391 0 9585000 -0.006559641 -0.006559641 2.6969909e-07 -6.4236608e-07 3.0047649e-06 -1.5533015e-06 -0.006559641 0 9585100 -0.0065596428 -0.0065596428 2.649225e-07 -6.288361e-07 2.9431885e-06 -1.5195849e-06 -0.0065596428 0 9585200 -0.0065596446 -0.0065596446 2.6023191e-07 -6.1570751e-07 2.883347e-06 -1.4869437e-06 -0.0065596446 0 9585300 -0.0065596463 -0.0065596463 2.5562763e-07 -6.029658e-07 2.8251832e-06 -1.4553345e-06 -0.0065596463 0 9585400 -0.006559648 -0.006559648 2.5110981e-07 -5.9059704e-07 2.7686421e-06 -1.4247156e-06 -0.006559648 0 9585500 -0.0065596497 -0.0065596497 2.4667834e-07 -5.7858795e-07 2.7136706e-06 -1.3950476e-06 -0.0065596497 0 9585600 -0.0065596513 -0.0065596513 2.4233299e-07 -5.6692572e-07 2.6602175e-06 -1.3662928e-06 -0.0065596513 0 9585700 -0.0065596529 -0.0065596529 2.3807332e-07 -5.5559815e-07 2.6082334e-06 -1.3384153e-06 -0.0065596529 0 9585800 -0.0065596545 -0.0065596545 2.3389883e-07 -5.4459346e-07 2.5576709e-06 -1.3113809e-06 -0.0065596545 0 9585900 -0.006559656 -0.006559656 2.2980881e-07 -5.3390043e-07 2.508484e-06 -1.2851572e-06 -0.006559656 0 9586000 -0.0065596575 -0.0065596575 2.2580249e-07 -5.2350822e-07 2.4606285e-06 -1.2597128e-06 -0.0065596575 0 9586100 -0.006559659 -0.006559659 2.21879e-07 -5.1340648e-07 2.4140618e-06 -1.2350183e-06 -0.006559659 0 9586200 -0.0065596604 -0.0065596604 2.1803738e-07 -5.0358523e-07 2.3687426e-06 -1.2110453e-06 -0.0065596604 0 9586300 -0.0065596619 -0.0065596619 2.1427657e-07 -4.9403494e-07 2.3246314e-06 -1.1877667e-06 -0.0065596619 0 9586400 -0.0065596632 -0.0065596632 2.1059552e-07 -4.8474638e-07 2.2816897e-06 -1.1651568e-06 -0.0065596632 0 9586500 -0.0065596646 -0.0065596646 2.0699302e-07 -4.7571078e-07 2.2398807e-06 -1.1431909e-06 -0.0065596646 0 9586600 -0.0065596659 -0.0065596659 2.0346791e-07 -4.6691962e-07 2.1991687e-06 -1.1218454e-06 -0.0065596659 0 9586700 -0.0065596673 -0.0065596673 2.0001891e-07 -4.5836477e-07 2.1595192e-06 -1.1010977e-06 -0.0065596673 0 9586800 -0.0065596686 -0.0065596686 1.9664479e-07 -4.500384e-07 2.1208992e-06 -1.0809264e-06 -0.0065596686 0 9586900 -0.0065596698 -0.0065596698 1.9334422e-07 -4.4193296e-07 2.0832763e-06 -1.0613107e-06 -0.0065596698 0 9587000 -0.0065596711 -0.0065596711 1.9011589e-07 -4.3404122e-07 2.0466199e-06 -1.042231e-06 -0.0065596711 0 9587100 -0.0065596723 -0.0065596723 1.8695845e-07 -4.263562e-07 2.0108999e-06 -1.0236683e-06 -0.0065596723 0 9587200 -0.0065596735 -0.0065596735 1.8387057e-07 -4.1887118e-07 1.9760875e-06 -1.0056046e-06 -0.0065596735 0 9587300 -0.0065596747 -0.0065596747 1.8085086e-07 -4.1157975e-07 1.9421548e-06 -9.8802247e-07 -0.0065596747 0 9587400 -0.0065596758 -0.0065596758 1.7789799e-07 -4.0447565e-07 1.909075e-06 -9.7090535e-07 -0.0065596758 0 9587500 -0.006559677 -0.006559677 1.7501059e-07 -3.9755291e-07 1.876822e-06 -9.5423732e-07 -0.006559677 0 9587600 -0.0065596781 -0.0065596781 1.7218729e-07 -3.9080577e-07 1.8453707e-06 -9.3800311e-07 -0.0065596781 0 9587700 -0.0065596792 -0.0065596792 1.6942674e-07 -3.842287e-07 1.814697e-06 -9.2218808e-07 -0.0065596792 0 9587800 -0.0065596803 -0.0065596803 1.667276e-07 -3.7781632e-07 1.7847773e-06 -9.0677815e-07 -0.0065596803 0 9587900 -0.0065596814 -0.0065596814 1.6408854e-07 -3.715635e-07 1.755589e-06 -8.9175987e-07 -0.0065596814 0 9588000 -0.0065596824 -0.0065596824 1.6150821e-07 -3.6546527e-07 1.7271102e-06 -8.7712031e-07 -0.0065596824 0 9588100 -0.0065596835 -0.0065596835 1.5898533e-07 -3.5951684e-07 1.6993199e-06 -8.6284701e-07 -0.0065596835 0 9588200 -0.0065596845 -0.0065596845 1.5651859e-07 -3.5371361e-07 1.6721974e-06 -8.4892806e-07 -0.0065596845 0 9588300 -0.0065596855 -0.0065596855 1.5410671e-07 -3.4805112e-07 1.6457232e-06 -8.3535199e-07 -0.0065596855 0 9588400 -0.0065596865 -0.0065596865 1.5174843e-07 -3.4252507e-07 1.6198781e-06 -8.2210777e-07 -0.0065596865 0 9588500 -0.0065596875 -0.0065596875 1.494425e-07 -3.3713134e-07 1.5946437e-06 -8.0918482e-07 -0.0065596875 0 9588600 -0.0065596884 -0.0065596884 1.471877e-07 -3.3186594e-07 1.570002e-06 -7.9657295e-07 -0.0065596884 0 9588700 -0.0065596894 -0.0065596894 1.4498284e-07 -3.2672499e-07 1.5459359e-06 -7.8426236e-07 -0.0065596894 0 9588800 -0.0065596903 -0.0065596903 1.4282672e-07 -3.2170478e-07 1.5224286e-06 -7.7224364e-07 -0.0065596903 0 9588900 -0.0065596912 -0.0065596912 1.4071815e-07 -3.1680176e-07 1.4994639e-06 -7.6050772e-07 -0.0065596912 0 9588972 -0.0065596919 -0.0065596919 1.3922883e-07 -3.1334215e-07 1.4832567e-06 -7.5222804e-07 -0.0065596919 0 Loop time of 43.6496 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655925145848 -0.00655969189512 -0.00655969190418 Force two-norm initial, final = 5.82472e-05 3.00844e-06 Force max component initial, final = 5.63979e-05 7.70117e-07 Final line search alpha, max atom move = 1 7.70117e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2311 | 1.2311 | 1.2311 | 0.0 | 2.82 Output | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.14 Modify | 0.010855 | 0.010855 | 0.010855 | 0.0 | 0.02 Other | | 2.903 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9588972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9588972 -0.0065540579 -0.0065540579 0.0075184496 -0.00069464834 -0.0010272961 0.024277293 -0.0065540579 0 9589000 -0.0065540886 -0.0065540886 0.00013592283 -0.00084260663 -0.00079520653 0.0020455817 -0.0065540886 0 9589100 -0.0065541125 -0.0065541125 3.9938767e-07 -1.6836867e-06 1.6511889e-05 -1.3630039e-05 -0.0065541125 0 9589200 -0.0065541348 -0.0065541348 4.5082038e-07 -1.0073441e-06 1.6208442e-05 -1.3848637e-05 -0.0065541348 0 9589300 -0.006554156 -0.006554156 4.988333e-07 -9.5258946e-07 1.5697597e-05 -1.3248508e-05 -0.006554156 0 9589400 -0.0065541759 -0.0065541759 5.4092589e-07 -9.0216242e-07 1.5206631e-05 -1.2681691e-05 -0.0065541759 0 9589500 -0.0065541949 -0.0065541949 5.776292e-07 -8.5502408e-07 1.473431e-05 -1.2146398e-05 -0.0065541949 0 9589600 -0.0065542128 -0.0065542128 6.0943129e-07 -8.1093672e-07 1.4279828e-05 -1.1640598e-05 -0.0065542128 0 9589700 -0.0065542298 -0.0065542298 6.3677928e-07 -7.6968223e-07 1.3842423e-05 -1.1162403e-05 -0.0065542298 0 9589800 -0.006554246 -0.006554246 6.6008271e-07 -7.3105915e-07 1.3421366e-05 -1.0710059e-05 -0.006554246 0 9589900 -0.0065542613 -0.0065542613 6.7971665e-07 -6.948812e-07 1.3015967e-05 -1.0281936e-05 -0.0065542613 0 9590000 -0.0065542759 -0.0065542759 6.9602456e-07 -6.6097617e-07 1.2625565e-05 -9.876515e-06 -0.0065542759 0 9590100 -0.0065542898 -0.0065542898 7.0932091e-07 -6.2918476e-07 1.2249533e-05 -9.4923852e-06 -0.0065542898 0 9590200 -0.006554303 -0.006554303 7.1989357e-07 -5.9935955e-07 1.1887272e-05 -9.1282316e-06 -0.006554303 0 9590300 -0.0065543156 -0.0065543156 7.2800599e-07 -5.7136413e-07 1.1538212e-05 -8.7828298e-06 -0.0065543156 0 9590400 -0.0065543276 -0.0065543276 7.338992e-07 -5.450722e-07 1.1201809e-05 -8.455039e-06 -0.0065543276 0 9590500 -0.0065543391 -0.0065543391 7.3779374e-07 -5.2036677e-07 1.0877544e-05 -8.1437956e-06 -0.0065543391 0 9590600 -0.0065543501 -0.0065543501 7.3989121e-07 -4.9713949e-07 1.0564921e-05 -7.8481079e-06 -0.0065543501 0 9590700 -0.0065543606 -0.0065543606 7.4037599e-07 -4.7528989e-07 1.0263468e-05 -7.5670505e-06 -0.0065543606 0 9590800 -0.0065543706 -0.0065543706 7.3941649e-07 -4.5472493e-07 9.9727342e-06 -7.2997598e-06 -0.0065543706 0 9590900 -0.0065543802 -0.0065543802 7.3716663e-07 -4.3535824e-07 9.6922876e-06 -7.0454295e-06 -0.0065543802 0 9591000 -0.0065543894 -0.0065543894 7.3376691e-07 -4.1710977e-07 9.4217167e-06 -6.8033062e-06 -0.0065543894 0 9591100 -0.0065543983 -0.0065543983 7.2934556e-07 -3.9990521e-07 9.160628e-06 -6.5726861e-06 -0.0065543983 0 9591200 -0.0065544067 -0.0065544067 7.2401961e-07 -3.836756e-07 8.9086453e-06 -6.3529109e-06 -0.0065544067 0 9591300 -0.0065544149 -0.0065544149 7.178957e-07 -3.683569e-07 8.6654091e-06 -6.1433651e-06 -0.0065544149 0 9591400 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3.0074704e-06 -1.9397858e-06 -0.0065546108 0 9596000 -0.0065546131 -0.0065546131 3.1643013e-07 -9.8725934e-08 2.9518947e-06 -1.9038784e-06 -0.0065546131 0 9596100 -0.0065546155 -0.0065546155 3.106527e-07 -9.6862639e-08 2.8978313e-06 -1.8690106e-06 -0.0065546155 0 9596200 -0.0065546177 -0.0065546177 3.0501004e-07 -9.5057437e-08 2.845231e-06 -1.8351434e-06 -0.0065546177 0 9596300 -0.00655462 -0.00655462 2.9949958e-07 -9.3307801e-08 2.794046e-06 -1.8022395e-06 -0.00655462 0 9596400 -0.0065546222 -0.0065546222 2.9411868e-07 -9.1611391e-08 2.7442305e-06 -1.7702631e-06 -0.0065546222 0 9596500 -0.0065546244 -0.0065546244 2.8886471e-07 -8.9965947e-08 2.6957403e-06 -1.7391802e-06 -0.0065546244 0 9596600 -0.0065546265 -0.0065546265 2.8373502e-07 -8.8369351e-08 2.6485326e-06 -1.7089582e-06 -0.0065546265 0 9596700 -0.0065546286 -0.0065546286 2.7872696e-07 -8.6819585e-08 2.6025664e-06 -1.6795659e-06 -0.0065546286 0 9596800 -0.0065546307 -0.0065546307 2.7383789e-07 -8.5314738e-08 2.557802e-06 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-0.0065546632 0 9598700 -0.0065546648 -0.0065546648 2.0020954e-07 -6.329585e-08 1.8919673e-06 -1.2280428e-06 -0.0065546648 0 9598800 -0.0065546664 -0.0065546664 1.9718599e-07 -6.2403431e-08 1.8647469e-06 -1.2107855e-06 -0.0065546664 0 9598900 -0.0065546679 -0.0065546679 1.94233e-07 -6.1531535e-08 1.8381528e-06 -1.1939223e-06 -0.0065546679 0 9598972 -0.006554669 -0.006554669 1.9214949e-07 -6.0916108e-08 1.8193826e-06 -1.182018e-06 -0.006554669 0 Loop time of 43.5098 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655405787793 -0.00655466900699 -0.00655466902223 Force two-norm initial, final = 6.6147e-05 3.90376e-06 Force max component initial, final = 6.41244e-05 9.91844e-07 Final line search alpha, max atom move = 1 9.91844e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1575 | 1.1575 | 1.1575 | 0.0 | 2.66 Output | 0.0035429 | 0.0035429 | 0.0035429 | 0.0 | 0.01 Modify | 0.047484 | 0.047484 | 0.047484 | 0.0 | 0.11 Other | | 3.044 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9598972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598972 -0.0065490456 -0.0065490456 0.007585063 -0.0017014052 -0.00081689308 0.025273487 -0.0065490456 0 9599000 -0.0065490793 -0.0065490793 0.00013901836 -0.00099262516 -0.0007251713 0.0021348515 -0.0065490793 0 9599100 -0.0065491057 -0.0065491057 9.2336297e-07 1.4143212e-06 1.7763537e-05 -1.6407769e-05 -0.0065491057 0 9599200 -0.0065491304 -0.0065491304 9.6054516e-07 2.2637438e-06 1.7153112e-05 -1.6535221e-05 -0.0065491304 0 9599300 -0.0065491538 -0.0065491538 9.9510668e-07 2.2119628e-06 1.6605152e-05 -1.5831794e-05 -0.0065491538 0 9599400 -0.0065491759 -0.0065491759 1.0238836e-06 2.1594372e-06 1.607966e-05 -1.5167446e-05 -0.0065491759 0 9599500 -0.0065491969 -0.0065491969 1.0474362e-06 2.1077383e-06 1.5574581e-05 -1.454001e-05 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-1.6310726e-06 -0.0065497572 0 9608800 -0.0065497594 -0.0065497594 2.4109182e-07 3.0548798e-07 2.027674e-06 -1.6098866e-06 -0.0065497594 0 9608900 -0.0065497615 -0.0065497615 2.3737598e-07 3.012256e-07 2.0000736e-06 -1.5891712e-06 -0.0065497615 0 9608972 -0.006549763 -0.006549763 2.3475611e-07 2.9821752e-07 1.9805904e-06 -1.5745396e-06 -0.006549763 0 Loop time of 43.5058 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654904555701 -0.00654976301197 -0.00654976303319 Force two-norm initial, final = 6.90313e-05 4.60564e-06 Force max component initial, final = 6.67877e-05 1.13737e-06 Final line search alpha, max atom move = 1 1.13737e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.065 | 39.065 | 39.065 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0114 | 1.0114 | 1.0114 | 0.0 | 2.32 Output | 0.040161 | 0.040161 | 0.040161 | 0.0 | 0.09 Modify | 0.063719 | 0.063719 | 0.063719 | 0.0 | 0.15 Other | | 3.325 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9608972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9608972 -0.0065442704 -0.0065442704 0.0075340507 -0.0020745502 -0.00019442128 0.024871123 -0.0065442704 0 9609000 -0.0065443032 -0.0065443032 0.00013966249 -0.0010477922 -0.00061204501 0.0020788247 -0.0065443032 0 9609100 -0.0065443293 -0.0065443293 1.4756181e-06 4.4738725e-06 1.7527086e-05 -1.7574104e-05 -0.0065443293 0 9609200 -0.0065443537 -0.0065443537 1.4900067e-06 5.3891808e-06 1.6710014e-05 -1.7629175e-05 -0.0065443537 0 9609300 -0.0065443769 -0.0065443769 1.5030677e-06 5.2329147e-06 1.6175858e-05 -1.689957e-05 -0.0065443769 0 9609400 -0.006544399 -0.006544399 1.5113612e-06 5.0798812e-06 1.5664287e-05 -1.6210085e-05 -0.006544399 0 9609500 -0.0065444199 -0.0065444199 1.5153951e-06 4.9319312e-06 1.5172728e-05 -1.5558474e-05 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9.021001e-07 2.7004505e-06 -2.4591788e-06 -0.0065449695 0 9617000 -0.0065449728 -0.0065449728 3.7408834e-07 8.876681e-07 2.6579107e-06 -2.4233138e-06 -0.0065449728 0 9617100 -0.0065449759 -0.0065449759 3.6723476e-07 8.7360562e-07 2.6164588e-06 -2.3883601e-06 -0.0065449759 0 9617200 -0.0065449791 -0.0065449791 3.6055814e-07 8.5990102e-07 2.5760601e-06 -2.3542867e-06 -0.0065449791 0 9617300 -0.0065449822 -0.0065449822 3.5405358e-07 8.4654308e-07 2.5366812e-06 -2.3210635e-06 -0.0065449822 0 9617400 -0.0065449853 -0.0065449853 3.4771625e-07 8.3352097e-07 2.4982898e-06 -2.2886621e-06 -0.0065449853 0 9617500 -0.0065449883 -0.0065449883 3.4154151e-07 8.2082425e-07 2.4608549e-06 -2.2570547e-06 -0.0065449883 0 9617600 -0.0065449913 -0.0065449913 3.3552478e-07 8.0844281e-07 2.4243465e-06 -2.226215e-06 -0.0065449913 0 9617700 -0.0065449943 -0.0065449943 3.2966162e-07 7.9636692e-07 2.3887357e-06 -2.1961177e-06 -0.0065449943 0 9617800 -0.0065449972 -0.0065449972 3.2394771e-07 7.8458718e-07 2.3539945e-06 -2.1667385e-06 -0.0065449972 0 9617900 -0.0065450001 -0.0065450001 3.1837886e-07 7.7309451e-07 2.3200961e-06 -2.1380541e-06 -0.0065450001 0 9618000 -0.006545003 -0.006545003 3.1295095e-07 7.6188013e-07 2.2870146e-06 -2.1100419e-06 -0.006545003 0 9618100 -0.0065450058 -0.0065450058 3.0766001e-07 7.5093561e-07 2.2547249e-06 -2.0826804e-06 -0.0065450058 0 9618200 -0.0065450087 -0.0065450087 3.0250216e-07 7.4025274e-07 2.2232027e-06 -2.055949e-06 -0.0065450087 0 9618300 -0.0065450115 -0.0065450115 2.9747363e-07 7.2982364e-07 2.1924249e-06 -2.0298277e-06 -0.0065450115 0 9618400 -0.0065450142 -0.0065450142 2.9257076e-07 7.1964067e-07 2.1623689e-06 -2.0042973e-06 -0.0065450142 0 9618500 -0.006545017 -0.006545017 2.8778999e-07 7.0969649e-07 2.133013e-06 -1.9793395e-06 -0.006545017 0 9618600 -0.0065450197 -0.0065450197 2.8312785e-07 6.9998397e-07 2.1043361e-06 -1.9549366e-06 -0.0065450197 0 9618700 -0.0065450224 -0.0065450224 2.7858099e-07 6.9049623e-07 2.0763181e-06 -1.9310714e-06 -0.0065450224 0 9618800 -0.006545025 -0.006545025 2.7414614e-07 6.8122662e-07 2.0489394e-06 -1.9077275e-06 -0.006545025 0 9618900 -0.0065450276 -0.0065450276 2.6982012e-07 6.7216872e-07 2.0221809e-06 -1.8848893e-06 -0.0065450276 0 9618972 -0.0065450295 -0.0065450295 2.6677104e-07 6.6577465e-07 2.0032887e-06 -1.8687503e-06 -0.0065450295 0 Loop time of 43.7162 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654427040352 -0.00654502949973 -0.00654502952575 Force two-norm initial, final = 6.80514e-05 5.1015e-06 Force max component initial, final = 6.57573e-05 1.21602e-06 Final line search alpha, max atom move = 1 1.21602e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2925 | 1.2925 | 1.2925 | 0.0 | 2.96 Output | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.01 Modify | 0.08838 | 0.08838 | 0.08838 | 0.0 | 0.20 Other | | 2.869 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9618972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9618972 -0.0065440262 -0.0065440262 0.0013959193 0.00027110548 -0.00075964233 0.0046762949 -0.0065440262 0 9619000 -0.0065440284 -0.0065440284 2.647334e-05 -6.5801447e-05 -0.00024753875 0.00039276022 -0.0065440284 0 9619100 -0.0065440326 -0.0065440326 8.2250407e-07 1.7577006e-06 4.5247446e-06 -3.814933e-06 -0.0065440326 0 9619200 -0.0065440368 -0.0065440368 8.0288721e-07 1.5658231e-06 4.71406e-06 -3.8712214e-06 -0.0065440368 0 9619300 -0.0065440409 -0.0065440409 7.8409171e-07 1.5288989e-06 4.6052647e-06 -3.7818884e-06 -0.0065440409 0 9619400 -0.0065440449 -0.0065440449 7.657479e-07 1.4936966e-06 4.4993803e-06 -3.6958332e-06 -0.0065440449 0 9619500 -0.0065440488 -0.0065440488 7.4785129e-07 1.4595978e-06 4.396902e-06 -3.6129459e-06 -0.0065440488 0 9619600 -0.0065440527 -0.0065440527 7.3039662e-07 1.4265627e-06 4.2977063e-06 -3.5330792e-06 -0.0065440527 0 9619700 -0.0065440564 -0.0065440564 7.1337805e-07 1.3945547e-06 4.2016732e-06 -3.4560937e-06 -0.0065440564 0 9619800 -0.0065440602 -0.0065440602 6.9678924e-07 1.3635384e-06 4.108687e-06 -3.3818577e-06 -0.0065440602 0 9619900 -0.0065440638 -0.0065440638 6.8062347e-07 1.3334796e-06 4.0186372e-06 -3.3102464e-06 -0.0065440638 0 9620000 -0.0065440674 -0.0065440674 6.6487362e-07 1.3043455e-06 3.9314171e-06 -3.2411418e-06 -0.0065440674 0 9620100 -0.0065440709 -0.0065440709 6.4953229e-07 1.2761042e-06 3.8469246e-06 -3.174432e-06 -0.0065440709 0 9620200 -0.0065440744 -0.0065440744 6.3459183e-07 1.2487252e-06 3.7650614e-06 -3.1100111e-06 -0.0065440744 0 9620300 -0.0065440778 -0.0065440778 6.200444e-07 1.2221789e-06 3.6857331e-06 -3.0477788e-06 -0.0065440778 0 9620400 -0.0065440812 -0.0065440812 6.05882e-07 1.1964368e-06 3.608849e-06 -2.9876398e-06 -0.0065440812 0 9620500 -0.0065440845 -0.0065440845 5.9209652e-07 1.1714714e-06 3.5343218e-06 -2.9295037e-06 -0.0065440845 0 9620600 -0.0065440877 -0.0065440877 5.7867976e-07 1.1472563e-06 3.4620679e-06 -2.8732848e-06 -0.0065440877 0 9620700 -0.0065440909 -0.0065440909 5.6562349e-07 1.1237658e-06 3.3920065e-06 -2.8189019e-06 -0.0065440909 0 9620800 -0.0065440941 -0.0065440941 5.5291944e-07 1.1009754e-06 3.3240604e-06 -2.7662774e-06 -0.0065440941 0 9620900 -0.0065440972 -0.0065440972 5.4055934e-07 1.0788613e-06 3.2581549e-06 -2.7153381e-06 -0.0065440972 0 9621000 -0.0065441003 -0.0065441003 5.2853494e-07 1.0574005e-06 3.1942185e-06 -2.6660141e-06 -0.0065441003 0 9621100 -0.0065441034 -0.0065441034 5.1683806e-07 1.036571e-06 3.1321823e-06 -2.6182391e-06 -0.0065441034 0 9621200 -0.0065441064 -0.0065441064 5.0546056e-07 1.0163514e-06 3.07198e-06 -2.5719498e-06 -0.0065441064 0 9621300 -0.0065441093 -0.0065441093 4.9439438e-07 9.9672133e-07 3.0135479e-06 -2.5270861e-06 -0.0065441093 0 9621400 -0.0065441123 -0.0065441123 4.8363155e-07 9.776608e-07 2.9568248e-06 -2.4835909e-06 -0.0065441123 0 9621500 -0.0065441152 -0.0065441152 4.7316418e-07 9.5915076e-07 2.9017515e-06 -2.4414098e-06 -0.0065441152 0 9621600 -0.006544118 -0.006544118 4.6298452e-07 9.4117278e-07 2.8482715e-06 -2.4004907e-06 -0.006544118 0 9621700 -0.0065441208 -0.0065441208 4.5308493e-07 9.2370908e-07 2.7963299e-06 -2.3607842e-06 -0.0065441208 0 9621800 -0.0065441236 -0.0065441236 4.434579e-07 9.0674253e-07 2.7458743e-06 -2.3222431e-06 -0.0065441236 0 9621900 -0.0065441264 -0.0065441264 4.3409603e-07 8.902566e-07 2.696854e-06 -2.2848225e-06 -0.0065441264 0 9622000 -0.0065441291 -0.0065441291 4.2499208e-07 8.7423535e-07 2.6492204e-06 -2.2484795e-06 -0.0065441291 0 9622100 -0.0065441318 -0.0065441318 4.1613895e-07 8.586634e-07 2.6029265e-06 -2.213173e-06 -0.0065441318 0 9622200 -0.0065441345 -0.0065441345 4.0752965e-07 8.435259e-07 2.5579271e-06 -2.178864e-06 -0.0065441345 0 9622300 -0.0065441371 -0.0065441371 3.9915739e-07 8.2880857e-07 2.5141788e-06 -2.1455152e-06 -0.0065441371 0 9622400 -0.0065441397 -0.0065441397 3.910155e-07 8.1449762e-07 2.4716398e-06 -2.1130909e-06 -0.0065441397 0 9622500 -0.0065441423 -0.0065441423 3.8309745e-07 8.0057972e-07 2.4302696e-06 -2.0815569e-06 -0.0065441423 0 9622600 -0.0065441449 -0.0065441449 3.7539689e-07 7.8704202e-07 2.3900294e-06 -2.0508807e-06 -0.0065441449 0 9622700 -0.0065441474 -0.0065441474 3.6790759e-07 7.7387216e-07 2.3508818e-06 -2.0210311e-06 -0.0065441474 0 9622800 -0.0065441499 -0.0065441499 3.6062349e-07 7.6105817e-07 2.3127907e-06 -1.9919784e-06 -0.0065441499 0 9622900 -0.0065441524 -0.0065441524 3.5353869e-07 7.4858854e-07 2.2757213e-06 -1.9636938e-06 -0.0065441524 0 9623000 -0.0065441548 -0.0065441548 3.466474e-07 7.3645213e-07 2.2396403e-06 -1.9361502e-06 -0.0065441548 0 9623100 -0.0065441573 -0.0065441573 3.3994402e-07 7.2463822e-07 2.2045153e-06 -1.9093215e-06 -0.0065441573 0 9623200 -0.0065441597 -0.0065441597 3.3342309e-07 7.1313644e-07 2.1703152e-06 -1.8831824e-06 -0.0065441597 0 9623300 -0.0065441621 -0.0065441621 3.2707926e-07 7.0193681e-07 2.1370101e-06 -1.8577091e-06 -0.0065441621 0 9623400 -0.0065441644 -0.0065441644 3.2090735e-07 6.9102966e-07 2.104571e-06 -1.8328786e-06 -0.0065441644 0 9623500 -0.0065441668 -0.0065441668 3.1490234e-07 6.8040571e-07 2.0729701e-06 -1.8086688e-06 -0.0065441668 0 9623600 -0.0065441691 -0.0065441691 3.090593e-07 6.7005597e-07 2.0421805e-06 -1.7850586e-06 -0.0065441691 0 9623700 -0.0065441714 -0.0065441714 3.0337349e-07 6.5997177e-07 2.0121763e-06 -1.7620276e-06 -0.0065441714 0 9623800 -0.0065441737 -0.0065441737 2.9784024e-07 6.5014473e-07 1.9829326e-06 -1.7395566e-06 -0.0065441737 0 9623900 -0.0065441759 -0.0065441759 2.9245508e-07 6.4056677e-07 1.9544252e-06 -1.7176267e-06 -0.0065441759 0 9624000 -0.0065441782 -0.0065441782 2.8721361e-07 6.312301e-07 1.9266308e-06 -1.6962201e-06 -0.0065441782 0 9624100 -0.0065441804 -0.0065441804 2.8211159e-07 6.2212718e-07 1.8995272e-06 -1.6753196e-06 -0.0065441804 0 9624200 -0.0065441826 -0.0065441826 2.771449e-07 6.1325075e-07 1.8730926e-06 -1.6549086e-06 -0.0065441826 0 9624300 -0.0065441848 -0.0065441848 2.7230952e-07 6.0459378e-07 1.8473061e-06 -1.6349713e-06 -0.0065441848 0 9624400 -0.0065441869 -0.0065441869 2.6760158e-07 5.961495e-07 1.8221476e-06 -1.6154924e-06 -0.0065441869 0 9624500 -0.0065441891 -0.0065441891 2.6301729e-07 5.8791137e-07 1.7975978e-06 -1.5964572e-06 -0.0065441891 0 9624600 -0.0065441912 -0.0065441912 2.5855299e-07 5.7987303e-07 1.7736377e-06 -1.5778518e-06 -0.0065441912 0 9624700 -0.0065441933 -0.0065441933 2.5420511e-07 5.7202839e-07 1.7502493e-06 -1.5596624e-06 -0.0065441933 0 9624800 -0.0065441954 -0.0065441954 2.4997023e-07 5.6437158e-07 1.7274152e-06 -1.5418761e-06 -0.0065441954 0 9624900 -0.0065441975 -0.0065441975 2.45845e-07 5.5689687e-07 1.7051184e-06 -1.5244803e-06 -0.0065441975 0 9625000 -0.0065441995 -0.0065441995 2.4182615e-07 5.4959877e-07 1.6833427e-06 -1.507463e-06 -0.0065441995 0 9625100 -0.0065442016 -0.0065442016 2.3791057e-07 5.4247196e-07 1.6620722e-06 -1.4908125e-06 -0.0065442016 0 9625200 -0.0065442036 -0.0065442036 2.3409518e-07 5.3551128e-07 1.6412919e-06 -1.4745176e-06 -0.0065442036 0 9625300 -0.0065442056 -0.0065442056 2.3037705e-07 5.2871179e-07 1.620987e-06 -1.4585677e-06 -0.0065442056 0 9625400 -0.0065442076 -0.0065442076 2.267533e-07 5.2206869e-07 1.6011434e-06 -1.4429522e-06 -0.0065442076 0 9625500 -0.0065442096 -0.0065442096 2.2322113e-07 5.1557732e-07 1.5817473e-06 -1.4276613e-06 -0.0065442096 0 9625600 -0.0065442116 -0.0065442116 2.1977787e-07 5.0923322e-07 1.5627856e-06 -1.4126852e-06 -0.0065442116 0 9625700 -0.0065442135 -0.0065442135 2.164209e-07 5.0303205e-07 1.5442454e-06 -1.3980147e-06 -0.0065442135 0 9625800 -0.0065442154 -0.0065442154 2.1314769e-07 4.9696962e-07 1.5261143e-06 -1.3836409e-06 -0.0065442154 0 9625900 -0.0065442174 -0.0065442174 2.0995579e-07 4.9104188e-07 1.5083805e-06 -1.3695551e-06 -0.0065442174 0 9626000 -0.0065442193 -0.0065442193 2.0684281e-07 4.8524492e-07 1.4910325e-06 -1.3557489e-06 -0.0065442193 0 9626100 -0.0065442212 -0.0065442212 2.0380645e-07 4.7957494e-07 1.4740589e-06 -1.3422145e-06 -0.0065442212 0 9626200 -0.0065442231 -0.0065442231 2.0084448e-07 4.740283e-07 1.4574491e-06 -1.328944e-06 -0.0065442231 0 9626300 -0.0065442249 -0.0065442249 1.9795473e-07 4.6860145e-07 1.4411927e-06 -1.3159299e-06 -0.0065442249 0 9626400 -0.0065442268 -0.0065442268 1.9513511e-07 4.6329096e-07 1.4252795e-06 -1.3031651e-06 -0.0065442268 0 9626500 -0.0065442286 -0.0065442286 1.9238358e-07 4.5809352e-07 1.4096998e-06 -1.2906425e-06 -0.0065442286 0 9626600 -0.0065442304 -0.0065442304 1.8969817e-07 4.5300593e-07 1.3944441e-06 -1.2783556e-06 -0.0065442304 0 9626700 -0.0065442323 -0.0065442323 1.8707697e-07 4.480251e-07 1.3795034e-06 -1.2662976e-06 -0.0065442323 0 9626800 -0.0065442341 -0.0065442341 1.8451814e-07 4.4314801e-07 1.3648689e-06 -1.2544625e-06 -0.0065442341 0 9626900 -0.0065442358 -0.0065442358 1.8201988e-07 4.3837178e-07 1.3505319e-06 -1.2428441e-06 -0.0065442358 0 9627000 -0.0065442376 -0.0065442376 1.7958045e-07 4.3369358e-07 1.3364843e-06 -1.2314365e-06 -0.0065442376 0 9627100 -0.0065442394 -0.0065442394 1.7719818e-07 4.2911071e-07 1.322718e-06 -1.2202342e-06 -0.0065442394 0 9627200 -0.0065442411 -0.0065442411 1.7487142e-07 4.2462053e-07 1.3092254e-06 -1.2092316e-06 -0.0065442411 0 9627300 -0.0065442429 -0.0065442429 1.7259862e-07 4.202205e-07 1.2959988e-06 -1.1984235e-06 -0.0065442429 0 9627400 -0.0065442446 -0.0065442446 1.7037822e-07 4.1590816e-07 1.2830312e-06 -1.1878047e-06 -0.0065442446 0 9627500 -0.0065442463 -0.0065442463 1.6820875e-07 4.1168111e-07 1.2703154e-06 -1.1773703e-06 -0.0065442463 0 9627600 -0.006544248 -0.006544248 1.6608876e-07 4.0753704e-07 1.2578448e-06 -1.1671155e-06 -0.006544248 0 9627700 -0.0065442497 -0.0065442497 1.6401688e-07 4.0347372e-07 1.2456126e-06 -1.1570357e-06 -0.0065442497 0 9627800 -0.0065442514 -0.0065442514 1.6199173e-07 3.9948898e-07 1.2336126e-06 -1.1471264e-06 -0.0065442514 0 9627900 -0.0065442531 -0.0065442531 1.6001202e-07 3.9558073e-07 1.2218386e-06 -1.1373833e-06 -0.0065442531 0 9628000 -0.0065442547 -0.0065442547 1.5807648e-07 3.9174693e-07 1.2102846e-06 -1.1278021e-06 -0.0065442547 0 9628100 -0.0065442564 -0.0065442564 1.5618388e-07 3.8798561e-07 1.1989449e-06 -1.1183788e-06 -0.0065442564 0 9628200 -0.006544258 -0.006544258 1.5433302e-07 3.8429486e-07 1.1878138e-06 -1.1091096e-06 -0.006544258 0 9628300 -0.0065442596 -0.0065442596 1.5252275e-07 3.8067283e-07 1.1768858e-06 -1.0999904e-06 -0.0065442596 0 9628400 -0.0065442613 -0.0065442613 1.5075196e-07 3.7711774e-07 1.1661559e-06 -1.0910177e-06 -0.0065442613 0 9628500 -0.0065442629 -0.0065442629 1.4901955e-07 3.7362784e-07 1.1556188e-06 -1.082188e-06 -0.0065442629 0 9628600 -0.0065442645 -0.0065442645 1.4732448e-07 3.7020147e-07 1.1452696e-06 -1.0734976e-06 -0.0065442645 0 9628700 -0.0065442661 -0.0065442661 1.4566572e-07 3.6683697e-07 1.1351035e-06 -1.0649433e-06 -0.0065442661 0 9628800 -0.0065442676 -0.0065442676 1.4404229e-07 3.6353277e-07 1.1251159e-06 -1.0565219e-06 -0.0065442676 0 9628900 -0.0065442692 -0.0065442692 1.4245323e-07 3.6028736e-07 1.1153024e-06 -1.04823e-06 -0.0065442692 0 9628972 -0.0065442703 -0.0065442703 1.4132986e-07 3.5798622e-07 1.1083419e-06 -1.0423385e-06 -0.0065442703 0 Loop time of 43.8732 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654402624582 -0.00654427030225 -0.0065442703178 Force two-norm initial, final = 1.41826e-05 3.94323e-06 Force max component initial, final = 1.23701e-05 8.15888e-07 Final line search alpha, max atom move = 1 8.15888e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1269 | 1.1269 | 1.1269 | 0.0 | 2.57 Output | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.01 Modify | 0.063938 | 0.063938 | 0.063938 | 0.0 | 0.15 Other | | 3.03 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9628972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9628972 -0.0065394735 -0.0065394735 0.006729156 -0.0026324384 -0.00010112455 0.022921031 -0.0065394735 0 9629000 -0.006539501 -0.006539501 0.00012658647 -0.0010427583 -0.00050425835 0.0019267761 -0.006539501 0 9629100 -0.0065395206 -0.0065395206 2.0934403e-06 6.0914928e-06 1.5180202e-05 -1.4991374e-05 -0.0065395206 0 9629200 -0.006539539 -0.006539539 2.0743297e-06 7.0271055e-06 1.429741e-05 -1.5101526e-05 -0.006539539 0 9629300 -0.0065395565 -0.0065395565 2.0561134e-06 6.8169087e-06 1.3847397e-05 -1.4495966e-05 -0.0065395565 0 9629400 -0.0065395731 -0.0065395731 2.0353081e-06 6.6120097e-06 1.341655e-05 -1.3922635e-05 -0.0065395731 0 9629500 -0.0065395888 -0.0065395888 2.0122495e-06 6.4144152e-06 1.3002162e-05 -1.3379829e-05 -0.0065395888 0 9629600 -0.0065396038 -0.0065396038 1.9872438e-06 6.223852e-06 1.2603519e-05 -1.286564e-05 -0.0065396038 0 9629700 -0.0065396181 -0.0065396181 1.9605683e-06 6.0400518e-06 1.2219946e-05 -1.2378293e-05 -0.0065396181 0 9629800 -0.0065396318 -0.0065396318 1.9324734e-06 5.862757e-06 1.18508e-05 -1.1916137e-05 -0.0065396318 0 9629900 -0.0065396448 -0.0065396448 1.9031856e-06 5.6917202e-06 1.1495469e-05 -1.1477633e-05 -0.0065396448 0 9630000 -0.0065396572 -0.0065396572 1.8729088e-06 5.5267037e-06 1.115337e-05 -1.1061347e-05 -0.0065396572 0 9630100 -0.0065396691 -0.0065396691 1.8418271e-06 5.367479e-06 1.0823948e-05 -1.0665946e-05 -0.0065396691 0 9630200 -0.0065396805 -0.0065396805 1.8101059e-06 5.2138268e-06 1.0506673e-05 -1.0290182e-05 -0.0065396805 0 9630300 -0.0065396915 -0.0065396915 1.777894e-06 5.0655364e-06 1.020104e-05 -9.9328945e-06 -0.0065396915 0 9630400 -0.0065397019 -0.0065397019 1.745325e-06 4.9224053e-06 9.9065683e-06 -9.5929987e-06 -0.0065397019 0 9630500 -0.006539712 -0.006539712 1.7125183e-06 4.7842388e-06 9.6227979e-06 -9.2694819e-06 -0.006539712 0 9630600 -0.0065397217 -0.0065397217 1.6795807e-06 4.6508502e-06 9.3492905e-06 -8.9613984e-06 -0.0065397217 0 9630700 -0.0065397309 -0.0065397309 1.6466078e-06 4.5220598e-06 9.0856275e-06 -8.667864e-06 -0.0065397309 0 9630800 -0.0065397399 -0.0065397399 1.6136842e-06 4.3976951e-06 8.8314095e-06 -8.3880519e-06 -0.0065397399 0 9630900 -0.0065397485 -0.0065397485 1.5808853e-06 4.2775903e-06 8.5862547e-06 -8.121189e-06 -0.0065397485 0 9631000 -0.0065397568 -0.0065397568 1.5482777e-06 4.1615861e-06 8.3497985e-06 -7.8665514e-06 -0.0065397568 0 9631100 -0.0065397649 -0.0065397649 1.5159202e-06 4.0495295e-06 8.1216925e-06 -7.6234614e-06 -0.0065397649 0 9631200 -0.0065397726 -0.0065397726 1.4838642e-06 3.9412733e-06 7.9016035e-06 -7.3912843e-06 -0.0065397726 0 9631300 -0.0065397801 -0.0065397801 1.4521549e-06 3.8366762e-06 7.6892133e-06 -7.169425e-06 -0.0065397801 0 9631400 -0.0065397874 -0.0065397874 1.4208314e-06 3.7356024e-06 7.4842174e-06 -6.9573257e-06 -0.0065397874 0 9631500 -0.0065397945 -0.0065397945 1.3899276e-06 3.6379213e-06 7.2863246e-06 -6.7544631e-06 -0.0065397945 0 9631600 -0.0065398013 -0.0065398013 1.3594725e-06 3.5435074e-06 7.0952562e-06 -6.560346e-06 -0.0065398013 0 9631700 -0.0065398079 -0.0065398079 1.3294908e-06 3.4522402e-06 6.9107457e-06 -6.3745135e-06 -0.0065398079 0 9631800 -0.0065398143 -0.0065398143 1.3000032e-06 3.3640038e-06 6.732538e-06 -6.1965323e-06 -0.0065398143 0 9631900 -0.0065398206 -0.0065398206 1.2710267e-06 3.2786867e-06 6.5603889e-06 -6.0259955e-06 -0.0065398206 0 9632000 -0.0065398267 -0.0065398267 1.2425754e-06 3.196182e-06 6.3940645e-06 -5.8625202e-06 -0.0065398267 0 9632100 -0.0065398326 -0.0065398326 1.2146603e-06 3.1163865e-06 6.233341e-06 -5.7057466e-06 -0.0065398326 0 9632200 -0.0065398383 -0.0065398383 1.1872899e-06 3.0392015e-06 6.0780039e-06 -5.5553358e-06 -0.0065398383 0 9632300 -0.0065398439 -0.0065398439 1.1604701e-06 2.9645318e-06 5.9278476e-06 -5.410969e-06 -0.0065398439 0 9632400 -0.0065398494 -0.0065398494 1.1342052e-06 2.892286e-06 5.7826754e-06 -5.2723458e-06 -0.0065398494 0 9632500 -0.0065398548 -0.0065398548 1.1084972e-06 2.822376e-06 5.6422987e-06 -5.139183e-06 -0.0065398548 0 9632600 -0.00653986 -0.00653986 1.0833467e-06 2.7547174e-06 5.5065365e-06 -5.0112139e-06 -0.00653986 0 9632700 -0.0065398651 -0.0065398651 1.0587526e-06 2.6892289e-06 5.3752156e-06 -4.8881868e-06 -0.0065398651 0 9632800 -0.0065398701 -0.0065398701 1.0347127e-06 2.6258323e-06 5.2481697e-06 -4.7698641e-06 -0.0065398701 0 9632900 -0.0065398749 -0.0065398749 1.0112234e-06 2.5644524e-06 5.1252396e-06 -4.6560217e-06 -0.0065398749 0 9633000 -0.0065398797 -0.0065398797 9.8828043e-07 2.505017e-06 5.0062722e-06 -4.5464479e-06 -0.0065398797 0 9633100 -0.0065398844 -0.0065398844 9.6587829e-07 2.4474565e-06 4.891121e-06 -4.4409426e-06 -0.0065398844 0 9633200 -0.006539889 -0.006539889 9.4401084e-07 2.391704e-06 4.7796454e-06 -4.3393168e-06 -0.006539889 0 9633300 -0.0065398935 -0.0065398935 9.2267122e-07 2.3376952e-06 4.6717102e-06 -4.2413917e-06 -0.0065398935 0 9633400 -0.0065398979 -0.0065398979 9.0185204e-07 2.2853683e-06 4.5671859e-06 -4.1469981e-06 -0.0065398979 0 9633500 -0.0065399022 -0.0065399022 8.8154532e-07 2.2346636e-06 4.4659483e-06 -4.0559759e-06 -0.0065399022 0 9633600 -0.0065399064 -0.0065399064 8.6174273e-07 2.185524e-06 4.3678778e-06 -3.9681736e-06 -0.0065399064 0 9633700 -0.0065399106 -0.0065399106 8.4243555e-07 2.1378943e-06 4.2728599e-06 -3.8834476e-06 -0.0065399106 0 9633800 -0.0065399147 -0.0065399147 8.2361476e-07 2.0917216e-06 4.1807846e-06 -3.8016619e-06 -0.0065399147 0 9633900 -0.0065399187 -0.0065399187 8.0527114e-07 2.0469548e-06 4.091546e-06 -3.7226873e-06 -0.0065399187 0 9634000 -0.0065399227 -0.0065399227 7.8739523e-07 2.0035448e-06 4.0050427e-06 -3.6464017e-06 -0.0065399227 0 9634100 -0.0065399266 -0.0065399266 7.6997746e-07 1.9614443e-06 3.9211771e-06 -3.572689e-06 -0.0065399266 0 9634200 -0.0065399304 -0.0065399304 7.5300815e-07 1.920608e-06 3.8398554e-06 -3.501439e-06 -0.0065399304 0 9634300 -0.0065399342 -0.0065399342 7.3647756e-07 1.8809919e-06 3.7609878e-06 -3.432547e-06 -0.0065399342 0 9634400 -0.0065399379 -0.0065399379 7.2037594e-07 1.8425541e-06 3.6844874e-06 -3.3659137e-06 -0.0065399379 0 9634500 -0.0065399415 -0.0065399415 7.0469349e-07 1.805254e-06 3.6102713e-06 -3.3014448e-06 -0.0065399415 0 9634600 -0.0065399452 -0.0065399452 6.8942045e-07 1.7690524e-06 3.5382593e-06 -3.2390503e-06 -0.0065399452 0 9634700 -0.0065399487 -0.0065399487 6.7454715e-07 1.7339118e-06 3.4683747e-06 -3.178645e-06 -0.0065399487 0 9634800 -0.0065399522 -0.0065399522 6.6006392e-07 1.699796e-06 3.4005433e-06 -3.1201476e-06 -0.0065399522 0 9634900 -0.0065399557 -0.0065399557 6.4596122e-07 1.6666702e-06 3.3346943e-06 -3.0634808e-06 -0.0065399557 0 9635000 -0.0065399591 -0.0065399591 6.322296e-07 1.6345007e-06 3.2707591e-06 -3.008571e-06 -0.0065399591 0 9635100 -0.0065399624 -0.0065399624 6.1885971e-07 1.6032553e-06 3.208672e-06 -2.9553481e-06 -0.0065399624 0 9635200 -0.0065399658 -0.0065399658 6.0584236e-07 1.5729027e-06 3.1483697e-06 -2.9037453e-06 -0.0065399658 0 9635300 -0.006539969 -0.006539969 5.9316846e-07 1.5434131e-06 3.0897912e-06 -2.853699e-06 -0.006539969 0 9635400 -0.0065399723 -0.0065399723 5.8082907e-07 1.5147575e-06 3.0328781e-06 -2.8051483e-06 -0.0065399723 0 9635500 -0.0065399755 -0.0065399755 5.688154e-07 1.486908e-06 2.9775738e-06 -2.7580356e-06 -0.0065399755 0 9635600 -0.0065399786 -0.0065399786 5.5711886e-07 1.4598379e-06 2.9238241e-06 -2.7123054e-06 -0.0065399786 0 9635700 -0.0065399818 -0.0065399818 5.4573096e-07 1.4335212e-06 2.8715768e-06 -2.6679051e-06 -0.0065399818 0 9635800 -0.0065399848 -0.0065399848 5.3464342e-07 1.4079331e-06 2.8207815e-06 -2.6247844e-06 -0.0065399848 0 9635900 -0.0065399879 -0.0065399879 5.2384813e-07 1.3830496e-06 2.7713899e-06 -2.5828951e-06 -0.0065399879 0 9636000 -0.0065399909 -0.0065399909 5.1333712e-07 1.3588475e-06 2.7233551e-06 -2.5421913e-06 -0.0065399909 0 9636100 -0.0065399939 -0.0065399939 5.0310263e-07 1.3353046e-06 2.6766325e-06 -2.5026292e-06 -0.0065399939 0 9636200 -0.0065399968 -0.0065399968 4.9313705e-07 1.3123993e-06 2.6311785e-06 -2.4641667e-06 -0.0065399968 0 9636300 -0.0065399998 -0.0065399998 4.8343294e-07 1.2901109e-06 2.5869516e-06 -2.4267636e-06 -0.0065399998 0 9636400 -0.0065400027 -0.0065400027 4.7398308e-07 1.2684194e-06 2.5439116e-06 -2.3903818e-06 -0.0065400027 0 9636500 -0.0065400055 -0.0065400055 4.6478038e-07 1.2473055e-06 2.5020199e-06 -2.3549842e-06 -0.0065400055 0 9636600 -0.0065400083 -0.0065400083 4.5581794e-07 1.2267507e-06 2.461239e-06 -2.3205359e-06 -0.0065400083 0 9636700 -0.0065400111 -0.0065400111 4.4708904e-07 1.2067371e-06 2.4215331e-06 -2.2870031e-06 -0.0065400111 0 9636800 -0.0065400139 -0.0065400139 4.3858711e-07 1.1872473e-06 2.3828675e-06 -2.2543535e-06 -0.0065400139 0 9636900 -0.0065400167 -0.0065400167 4.3030575e-07 1.1682647e-06 2.3452089e-06 -2.2225563e-06 -0.0065400167 0 9637000 -0.0065400194 -0.0065400194 4.2223877e-07 1.1497732e-06 2.308525e-06 -2.1915819e-06 -0.0065400194 0 9637100 -0.0065400221 -0.0065400221 4.1438007e-07 1.1317572e-06 2.2727848e-06 -2.1614018e-06 -0.0065400221 0 9637200 -0.0065400247 -0.0065400247 4.067238e-07 1.1142019e-06 2.2379584e-06 -2.1319889e-06 -0.0065400247 0 9637300 -0.0065400274 -0.0065400274 3.9926418e-07 1.0970927e-06 2.2040169e-06 -2.103317e-06 -0.0065400274 0 9637400 -0.00654003 -0.00654003 3.9199566e-07 1.0804157e-06 2.1709324e-06 -2.0753611e-06 -0.00654003 0 9637500 -0.0065400326 -0.0065400326 3.8491279e-07 1.0641575e-06 2.138678e-06 -2.0480972e-06 -0.0065400326 0 9637600 -0.0065400352 -0.0065400352 3.7801031e-07 1.0483051e-06 2.107228e-06 -2.0215021e-06 -0.0065400352 0 9637700 -0.0065400377 -0.0065400377 3.7128308e-07 1.0328459e-06 2.0765572e-06 -1.9955538e-06 -0.0065400377 0 9637800 -0.0065400402 -0.0065400402 3.6472611e-07 1.0177678e-06 2.0466415e-06 -1.970231e-06 -0.0065400402 0 9637900 -0.0065400427 -0.0065400427 3.5833456e-07 1.0030591e-06 2.0174577e-06 -1.9455131e-06 -0.0065400427 0 9638000 -0.0065400452 -0.0065400452 3.5210373e-07 9.8870857e-07 1.9889833e-06 -1.9213807e-06 -0.0065400452 0 9638100 -0.0065400477 -0.0065400477 3.4602904e-07 9.7470532e-07 1.9611965e-06 -1.8978147e-06 -0.0065400477 0 9638200 -0.0065400501 -0.0065400501 3.4010604e-07 9.6103879e-07 1.9340765e-06 -1.8747972e-06 -0.0065400501 0 9638300 -0.0065400525 -0.0065400525 3.3433043e-07 9.4769882e-07 1.907603e-06 -1.8523105e-06 -0.0065400525 0 9638400 -0.006540055 -0.006540055 3.2869802e-07 9.346756e-07 1.8817565e-06 -1.830338e-06 -0.006540055 0 9638500 -0.0065400573 -0.0065400573 3.2320473e-07 9.2195963e-07 1.8565181e-06 -1.8088635e-06 -0.0065400573 0 9638600 -0.0065400597 -0.0065400597 3.1784663e-07 9.0954176e-07 1.8318696e-06 -1.7878715e-06 -0.0065400597 0 9638700 -0.006540062 -0.006540062 3.1261989e-07 8.9741313e-07 1.8077934e-06 -1.7673469e-06 -0.006540062 0 9638800 -0.0065400644 -0.0065400644 3.0752078e-07 8.8556518e-07 1.7842726e-06 -1.7472755e-06 -0.0065400644 0 9638900 -0.0065400667 -0.0065400667 3.0254569e-07 8.7398964e-07 1.7612908e-06 -1.7276433e-06 -0.0065400667 0 9638972 -0.0065400683 -0.0065400683 2.9903844e-07 8.6581943e-07 1.7450686e-06 -1.7137726e-06 -0.0065400683 0 Loop time of 43.8123 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653947351061 -0.0065400682934 -0.00654006831625 Force two-norm initial, final = 6.27208e-05 4.77967e-06 Force max component initial, final = 6.0639e-05 1.05808e-06 Final line search alpha, max atom move = 1 1.05808e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.121 | 39.121 | 39.121 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1954 | 1.1954 | 1.1954 | 0.0 | 2.73 Output | 0.003499 | 0.003499 | 0.003499 | 0.0 | 0.01 Modify | 0.067986 | 0.067986 | 0.067986 | 0.0 | 0.16 Other | | 3.425 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9638972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9638972 -0.0065355197 -0.0065355197 0.0064927203 -0.001941144 0.00011332156 0.021305983 -0.0065355197 0 9639000 -0.0065355436 -0.0065355436 0.00012284451 -0.00091005841 -0.00048011812 0.0017587101 -0.0065355436 0 9639100 -0.0065355622 -0.0065355622 2.3444819e-06 7.9053397e-06 1.4054394e-05 -1.4926288e-05 -0.0065355622 0 9639200 -0.0065355797 -0.0065355797 2.3106912e-06 8.5850163e-06 1.3334346e-05 -1.4987288e-05 -0.0065355797 0 9639300 -0.0065355964 -0.0065355964 2.2784273e-06 8.3274192e-06 1.2923579e-05 -1.4415716e-05 -0.0065355964 0 9639400 -0.0065356123 -0.0065356123 2.2445945e-06 8.0775634e-06 1.2529968e-05 -1.3873748e-05 -0.0065356123 0 9639500 -0.0065356275 -0.0065356275 2.2094521e-06 7.8368841e-06 1.2151297e-05 -1.3359825e-05 -0.0065356275 0 9639600 -0.0065356421 -0.0065356421 2.1732352e-06 7.605013e-06 1.178692e-05 -1.2872227e-05 -0.0065356421 0 9639700 -0.006535656 -0.006535656 2.1361553e-06 7.3815933e-06 1.1436224e-05 -1.2409352e-05 -0.006535656 0 9639800 -0.0065356693 -0.0065356693 2.0984023e-06 7.1662843e-06 1.109863e-05 -1.1969707e-05 -0.0065356693 0 9639900 -0.0065356821 -0.0065356821 2.0601465e-06 6.9587598e-06 1.0773583e-05 -1.1551904e-05 -0.0065356821 0 9640000 -0.0065356943 -0.0065356943 2.0215401e-06 6.758708e-06 1.0460556e-05 -1.1154644e-05 -0.0065356943 0 9640100 -0.0065357061 -0.0065357061 1.9827195e-06 6.5658306e-06 1.0159046e-05 -1.0776718e-05 -0.0065357061 0 9640200 -0.0065357174 -0.0065357174 1.9438059e-06 6.379842e-06 9.8685724e-06 -1.0416997e-05 -0.0065357174 0 9640300 -0.0065357283 -0.0065357283 1.9049073e-06 6.2004691e-06 9.5886789e-06 -1.0074426e-05 -0.0065357283 0 9640400 -0.0065357388 -0.0065357388 1.8661196e-06 6.0274504e-06 9.3189289e-06 -9.7480205e-06 -0.0065357388 0 9640500 -0.0065357489 -0.0065357489 1.8275274e-06 5.8605356e-06 9.0589062e-06 -9.4368596e-06 -0.0065357489 0 9640600 -0.0065357587 -0.0065357587 1.7892054e-06 5.6994849e-06 8.8082132e-06 -9.1400821e-06 -0.0065357587 0 9640700 -0.0065357682 -0.0065357682 1.7512191e-06 5.5440689e-06 8.5664707e-06 -8.8568823e-06 -0.0065357682 0 9640800 -0.0065357773 -0.0065357773 1.7136259e-06 5.3940676e-06 8.3333163e-06 -8.5865061e-06 -0.0065357773 0 9640900 -0.0065357861 -0.0065357861 1.6764757e-06 5.2492705e-06 8.1084039e-06 -8.3282473e-06 -0.0065357861 0 9641000 -0.0065357947 -0.0065357947 1.6398115e-06 5.1094759e-06 7.8914028e-06 -8.0814442e-06 -0.0065357947 0 9641100 -0.006535803 -0.006535803 1.6036703e-06 4.9744904e-06 7.6819969e-06 -7.8454765e-06 -0.006535803 0 9641200 -0.006535811 -0.006535811 1.5680835e-06 4.8441288e-06 7.4798842e-06 -7.6197625e-06 -0.006535811 0 9641300 -0.0065358188 -0.0065358188 1.5330776e-06 4.7182134e-06 7.2847757e-06 -7.4037564e-06 -0.0065358188 0 9641400 -0.0065358264 -0.0065358264 1.4986746e-06 4.5965742e-06 7.0963953e-06 -7.1969458e-06 -0.0065358264 0 9641500 -0.0065358338 -0.0065358338 1.4648923e-06 4.479048e-06 6.9144787e-06 -6.9988496e-06 -0.0065358338 0 9641600 -0.006535841 -0.006535841 1.4317452e-06 4.3654782e-06 6.7387731e-06 -6.8090158e-06 -0.006535841 0 9641700 -0.006535848 -0.006535848 1.3992441e-06 4.2557149e-06 6.5690366e-06 -6.6270192e-06 -0.006535848 0 9641800 -0.0065358548 -0.0065358548 1.3673972e-06 4.1496142e-06 6.4050377e-06 -6.4524602e-06 -0.0065358548 0 9641900 -0.0065358614 -0.0065358614 1.33621e-06 4.047038e-06 6.2465547e-06 -6.2849628e-06 -0.0065358614 0 9642000 -0.0065358679 -0.0065358679 1.3056855e-06 3.9478541e-06 6.0933754e-06 -6.124173e-06 -0.0065358679 0 9642100 -0.0065358742 -0.0065358742 1.2758249e-06 3.8519353e-06 5.9452965e-06 -5.9697573e-06 -0.0065358742 0 9642200 -0.0065358804 -0.0065358804 1.2466272e-06 3.7591599e-06 5.8021233e-06 -5.8214016e-06 -0.0065358804 0 9642300 -0.0065358865 -0.0065358865 1.2180901e-06 3.6694109e-06 5.6636694e-06 -5.6788099e-06 -0.0065358865 0 9642400 -0.0065358924 -0.0065358924 1.1902097e-06 3.582576e-06 5.5297561e-06 -5.5417029e-06 -0.0065358924 0 9642500 -0.0065358982 -0.0065358982 1.1629808e-06 3.4985475e-06 5.400212e-06 -5.4098172e-06 -0.0065358982 0 9642600 -0.0065359039 -0.0065359039 1.136397e-06 3.4172221e-06 5.274873e-06 -5.282904e-06 -0.0065359039 0 9642700 -0.0065359094 -0.0065359094 1.1104512e-06 3.3385003e-06 5.1535818e-06 -5.1607286e-06 -0.0065359094 0 9642800 -0.0065359149 -0.0065359149 1.0851351e-06 3.2622869e-06 5.0361874e-06 -5.043069e-06 -0.0065359149 0 9642900 -0.0065359202 -0.0065359202 1.06044e-06 3.1884904e-06 4.9225452e-06 -4.9297156e-06 -0.0065359202 0 9643000 -0.0065359255 -0.0065359255 1.0363563e-06 3.1170228e-06 4.8125163e-06 -4.8204701e-06 -0.0065359255 0 9643100 -0.0065359306 -0.0065359306 1.0128741e-06 3.0477997e-06 4.7059677e-06 -4.715145e-06 -0.0065359306 0 9643200 -0.0065359357 -0.0065359357 9.8998292e-07 2.9807399e-06 4.6027714e-06 -4.6135626e-06 -0.0065359357 0 9643300 -0.0065359406 -0.0065359406 9.6767191e-07 2.9157656e-06 4.5028051e-06 -4.515555e-06 -0.0065359406 0 9643400 -0.0065359455 -0.0065359455 9.4592999e-07 2.8528019e-06 4.405951e-06 -4.4209629e-06 -0.0065359455 0 9643500 -0.0065359503 -0.0065359503 9.2474583e-07 2.7917768e-06 4.3120962e-06 -4.3296355e-06 -0.0065359503 0 9643600 -0.006535955 -0.006535955 9.0410791e-07 2.7326212e-06 4.2211322e-06 -4.2414297e-06 -0.006535955 0 9643700 -0.0065359597 -0.0065359597 8.8400459e-07 2.6752686e-06 4.1329551e-06 -4.1562099e-06 -0.0065359597 0 9643800 -0.0065359643 -0.0065359643 8.6442416e-07 2.6196552e-06 4.0474648e-06 -4.0738475e-06 -0.0065359643 0 9643900 -0.0065359688 -0.0065359688 8.4535487e-07 2.5657196e-06 3.9645653e-06 -3.9942203e-06 -0.0065359688 0 9644000 -0.0065359732 -0.0065359732 8.2678497e-07 2.5134027e-06 3.8841644e-06 -3.9172122e-06 -0.0065359732 0 9644100 -0.0065359776 -0.0065359776 8.087027e-07 2.4626477e-06 3.8061736e-06 -3.8427132e-06 -0.0065359776 0 9644200 -0.0065359819 -0.0065359819 7.9109641e-07 2.4134001e-06 3.7305076e-06 -3.7706185e-06 -0.0065359819 0 9644300 -0.0065359862 -0.0065359862 7.7395452e-07 2.3656074e-06 3.6570847e-06 -3.7008285e-06 -0.0065359862 0 9644400 -0.0065359904 -0.0065359904 7.5726554e-07 2.3192191e-06 3.5858262e-06 -3.6332487e-06 -0.0065359904 0 9644500 -0.0065359945 -0.0065359945 7.4101811e-07 2.2741866e-06 3.5166566e-06 -3.5677889e-06 -0.0065359945 0 9644600 -0.0065359986 -0.0065359986 7.2520099e-07 2.2304632e-06 3.4495032e-06 -3.5043635e-06 -0.0065359986 0 9644700 -0.0065360026 -0.0065360026 7.0980314e-07 2.1880039e-06 3.3842962e-06 -3.4428908e-06 -0.0065360026 0 9644800 -0.0065360066 -0.0065360066 6.9481364e-07 2.1467655e-06 3.3209684e-06 -3.383293e-06 -0.0065360066 0 9644900 -0.0065360105 -0.0065360105 6.8022178e-07 2.1067063e-06 3.2594552e-06 -3.3254962e-06 -0.0065360105 0 9645000 -0.0065360144 -0.0065360144 6.6601701e-07 2.0677863e-06 3.1996943e-06 -3.2694296e-06 -0.0065360144 0 9645100 -0.0065360183 -0.0065360183 6.5218899e-07 2.0299669e-06 3.1416262e-06 -3.2150261e-06 -0.0065360183 0 9645200 -0.0065360221 -0.0065360221 6.3872757e-07 1.9932109e-06 3.0851931e-06 -3.1622213e-06 -0.0065360221 0 9645300 -0.0065360258 -0.0065360258 6.2562282e-07 1.9574827e-06 3.0303399e-06 -3.1109541e-06 -0.0065360258 0 9645400 -0.0065360295 -0.0065360295 6.12865e-07 1.9227477e-06 2.9770132e-06 -3.0611659e-06 -0.0065360295 0 9645500 -0.0065360332 -0.0065360332 6.0044458e-07 1.888973e-06 2.9251617e-06 -3.0128009e-06 -0.0065360332 0 9645600 -0.0065360368 -0.0065360368 5.8835226e-07 1.8561264e-06 2.8747362e-06 -2.9658058e-06 -0.0065360368 0 9645700 -0.0065360404 -0.0065360404 5.7657893e-07 1.8241773e-06 2.8256891e-06 -2.9201297e-06 -0.0065360404 0 9645800 -0.0065360439 -0.0065360439 5.6511571e-07 1.7930962e-06 2.7779747e-06 -2.8757237e-06 -0.0065360439 0 9645900 -0.0065360475 -0.0065360475 5.5395392e-07 1.7628543e-06 2.7315489e-06 -2.8325415e-06 -0.0065360475 0 9646000 -0.0065360509 -0.0065360509 5.4308512e-07 1.7334244e-06 2.6863693e-06 -2.7905383e-06 -0.0065360509 0 9646100 -0.0065360544 -0.0065360544 5.3250102e-07 1.7047798e-06 2.6423951e-06 -2.7496718e-06 -0.0065360544 0 9646200 -0.0065360578 -0.0065360578 5.2219362e-07 1.676895e-06 2.5995868e-06 -2.709901e-06 -0.0065360578 0 9646300 -0.0065360611 -0.0065360611 5.1215508e-07 1.6497455e-06 2.5579067e-06 -2.6711869e-06 -0.0065360611 0 9646400 -0.0065360645 -0.0065360645 5.0237776e-07 1.6233075e-06 2.517318e-06 -2.6334923e-06 -0.0065360645 0 9646500 -0.0065360678 -0.0065360678 4.9285423e-07 1.5975582e-06 2.4777857e-06 -2.5967812e-06 -0.0065360678 0 9646600 -0.0065360711 -0.0065360711 4.8357727e-07 1.5724755e-06 2.4392758e-06 -2.5610195e-06 -0.0065360711 0 9646700 -0.0065360743 -0.0065360743 4.7453984e-07 1.5480383e-06 2.4017555e-06 -2.5261743e-06 -0.0065360743 0 9646800 -0.0065360775 -0.0065360775 4.6573512e-07 1.5242259e-06 2.3651934e-06 -2.4922139e-06 -0.0065360775 0 9646900 -0.0065360807 -0.0065360807 4.5715643e-07 1.5010186e-06 2.3295591e-06 -2.4591084e-06 -0.0065360807 0 9647000 -0.0065360839 -0.0065360839 4.4879733e-07 1.4783975e-06 2.2948231e-06 -2.4268286e-06 -0.0065360839 0 9647100 -0.006536087 -0.006536087 4.4065151e-07 1.456344e-06 2.2609574e-06 -2.3953468e-06 -0.006536087 0 9647200 -0.0065360901 -0.0065360901 4.3271288e-07 1.4348405e-06 2.2279345e-06 -2.3646363e-06 -0.0065360901 0 9647300 -0.0065360932 -0.0065360932 4.2497551e-07 1.4138698e-06 2.1957283e-06 -2.3346715e-06 -0.0065360932 0 9647400 -0.0065360962 -0.0065360962 4.1743362e-07 1.3934155e-06 2.1643132e-06 -2.3054278e-06 -0.0065360962 0 9647500 -0.0065360992 -0.0065360992 4.1008161e-07 1.3734615e-06 2.133665e-06 -2.2768816e-06 -0.0065360992 0 9647600 -0.0065361022 -0.0065361022 4.0291406e-07 1.3539926e-06 2.1037598e-06 -2.2490102e-06 -0.0065361022 0 9647700 -0.0065361052 -0.0065361052 3.959257e-07 1.3349938e-06 2.074575e-06 -2.2217918e-06 -0.0065361052 0 9647800 -0.0065361082 -0.0065361082 3.8911137e-07 1.3164509e-06 2.0460886e-06 -2.1952054e-06 -0.0065361082 0 9647900 -0.0065361111 -0.0065361111 3.8246612e-07 1.29835e-06 2.0182792e-06 -2.1692309e-06 -0.0065361111 0 9648000 -0.006536114 -0.006536114 3.7598513e-07 1.2806778e-06 1.9911265e-06 -2.1438489e-06 -0.006536114 0 9648100 -0.0065361169 -0.0065361169 3.6966369e-07 1.2634213e-06 1.9646106e-06 -2.1190409e-06 -0.0065361169 0 9648200 -0.0065361197 -0.0065361197 3.6349727e-07 1.2465681e-06 1.9387124e-06 -2.0947887e-06 -0.0065361197 0 9648300 -0.0065361226 -0.0065361226 3.5748146e-07 1.2301061e-06 1.9134135e-06 -2.0710753e-06 -0.0065361226 0 9648400 -0.0065361254 -0.0065361254 3.5161198e-07 1.2140238e-06 1.888696e-06 -2.0478839e-06 -0.0065361254 0 9648500 -0.0065361282 -0.0065361282 3.4588467e-07 1.1983099e-06 1.8645428e-06 -2.0251987e-06 -0.0065361282 0 9648600 -0.0065361309 -0.0065361309 3.4029551e-07 1.1829536e-06 1.8409371e-06 -2.0030042e-06 -0.0065361309 0 9648700 -0.0065361337 -0.0065361337 3.3484057e-07 1.1679443e-06 1.817863e-06 -1.9812856e-06 -0.0065361337 0 9648800 -0.0065361364 -0.0065361364 3.2951609e-07 1.153272e-06 1.7953048e-06 -1.9600285e-06 -0.0065361364 0 9648900 -0.0065361391 -0.0065361391 3.2431838e-07 1.1389269e-06 1.7732476e-06 -1.9392193e-06 -0.0065361391 0 9648972 -0.006536141 -0.006536141 3.2065252e-07 1.1287956e-06 1.7576685e-06 -1.9245066e-06 -0.006536141 0 Loop time of 43.718 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653551970655 -0.00653614101183 -0.00653614103866 Force two-norm initial, final = 5.83379e-05 5.17973e-06 Force max component initial, final = 5.63931e-05 1.13058e-06 Final line search alpha, max atom move = 1 1.13058e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0654 | 1.0654 | 1.0654 | 0.0 | 2.44 Output | 0.064674 | 0.064674 | 0.064674 | 0.0 | 0.15 Modify | 0.051677 | 0.051677 | 0.051677 | 0.0 | 0.12 Other | | 3.016 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9648972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9648972 -0.0065327778 -0.0065327778 0.0048563761 -0.0025041179 0.0001054457 0.0169678 -0.0065327778 0 9649000 -0.0065327941 -0.0065327941 9.3235226e-05 -0.00083248703 -0.00031351198 0.0014257047 -0.0065327941 0 9649100 -0.0065328086 -0.0065328086 2.3920776e-06 7.9291291e-06 1.1864162e-05 -1.2617058e-05 -0.0065328086 0 9649200 -0.0065328223 -0.0065328223 2.3457e-06 8.6504115e-06 1.1061306e-05 -1.2674617e-05 -0.0065328223 0 9649300 -0.0065328354 -0.0065328354 2.301549e-06 8.3966327e-06 1.072987e-05 -1.2221856e-05 -0.0065328354 0 9649400 -0.006532848 -0.006532848 2.2570662e-06 8.15018e-06 1.041258e-05 -1.1791561e-05 -0.006532848 0 9649500 -0.0065328601 -0.0065328601 2.2124008e-06 7.9127364e-06 1.0107073e-05 -1.1382607e-05 -0.0065328601 0 9649600 -0.0065328717 -0.0065328717 2.1676875e-06 7.68394e-06 9.8128529e-06 -1.099373e-05 -0.0065328717 0 9649700 -0.0065328829 -0.0065328829 2.1230457e-06 7.4634397e-06 9.5294493e-06 -1.0623752e-05 -0.0065328829 0 9649800 -0.0065328936 -0.0065328936 2.0785811e-06 7.2509e-06 9.2564147e-06 -1.0271571e-05 -0.0065328936 0 9649900 -0.0065329039 -0.0065329039 2.0343872e-06 7.0460003e-06 8.9933216e-06 -9.9361602e-06 -0.0065329039 0 9650000 -0.0065329139 -0.0065329139 1.9905461e-06 6.8484339e-06 8.7397622e-06 -9.6165579e-06 -0.0065329139 0 9650100 -0.0065329235 -0.0065329235 1.9471295e-06 6.6579078e-06 8.4953471e-06 -9.3118663e-06 -0.0065329235 0 9650200 -0.0065329328 -0.0065329328 1.9042002e-06 6.4741414e-06 8.2597045e-06 -9.0212453e-06 -0.0065329328 0 9650300 -0.0065329417 -0.0065329417 1.8618124e-06 6.2968665e-06 8.0324791e-06 -8.7439085e-06 -0.0065329417 0 9650400 -0.0065329504 -0.0065329504 1.8200128e-06 6.1258266e-06 7.8133318e-06 -8.4791198e-06 -0.0065329504 0 9650500 -0.0065329588 -0.0065329588 1.7788414e-06 5.9607758e-06 7.6019382e-06 -8.2261899e-06 -0.0065329588 0 9650600 -0.006532967 -0.006532967 1.7383317e-06 5.8014793e-06 7.3979884e-06 -7.9844725e-06 -0.006532967 0 9650700 -0.0065329749 -0.0065329749 1.698512e-06 5.6477117e-06 7.2011861e-06 -7.7533618e-06 -0.0065329749 0 9650800 -0.0065329826 -0.0065329826 1.6594054e-06 5.4992577e-06 7.0112479e-06 -7.5322896e-06 -0.0065329826 0 9650900 -0.00653299 -0.00653299 1.6210304e-06 5.3559109e-06 6.8279029e-06 -7.3207226e-06 -0.00653299 0 9651000 -0.0065329973 -0.0065329973 1.5834017e-06 5.2174735e-06 6.6508917e-06 -7.11816e-06 -0.0065329973 0 9651100 -0.0065330044 -0.0065330044 1.5465303e-06 5.0837562e-06 6.4799663e-06 -6.9241316e-06 -0.0065330044 0 9651200 -0.0065330113 -0.0065330113 1.5104238e-06 4.9545776e-06 6.3148892e-06 -6.7381955e-06 -0.0065330113 0 9651300 -0.006533018 -0.006533018 1.475087e-06 4.8297638e-06 6.1554333e-06 -6.559936e-06 -0.006533018 0 9651400 -0.0065330245 -0.0065330245 1.4405222e-06 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5.190949e-07 1.8491911e-06 2.3588788e-06 -2.6507852e-06 -0.0065332307 0 9656100 -0.006533234 -0.006533234 5.0911011e-07 1.8201973e-06 2.3220299e-06 -2.6148969e-06 -0.006533234 0 9656200 -0.0065332373 -0.0065332373 4.9938724e-07 1.7919583e-06 2.2861409e-06 -2.5799375e-06 -0.0065332373 0 9656300 -0.0065332406 -0.0065332406 4.8991868e-07 1.76445e-06 2.2511809e-06 -2.5458748e-06 -0.0065332406 0 9656400 -0.0065332438 -0.0065332438 4.8069704e-07 1.7376488e-06 2.2171202e-06 -2.5126778e-06 -0.0065332438 0 9656500 -0.0065332471 -0.0065332471 4.7171515e-07 1.7115323e-06 2.18393e-06 -2.4803169e-06 -0.0065332471 0 9656600 -0.0065332502 -0.0065332502 4.6296601e-07 1.6860789e-06 2.1515828e-06 -2.4487637e-06 -0.0065332502 0 9656700 -0.0065332534 -0.0065332534 4.5444286e-07 1.6612676e-06 2.1200519e-06 -2.4179909e-06 -0.0065332534 0 9656800 -0.0065332566 -0.0065332566 4.4613912e-07 1.6370781e-06 2.0893114e-06 -2.3879722e-06 -0.0065332566 0 9656900 -0.0065332597 -0.0065332597 4.3804842e-07 1.6134911e-06 2.0593368e-06 -2.3586826e-06 -0.0065332597 0 9657000 -0.0065332628 -0.0065332628 4.3016455e-07 1.5904878e-06 2.0301039e-06 -2.330098e-06 -0.0065332628 0 9657100 -0.0065332659 -0.0065332659 4.2248151e-07 1.5680499e-06 2.0015897e-06 -2.3021951e-06 -0.0065332659 0 9657200 -0.0065332689 -0.0065332689 4.1499345e-07 1.5461601e-06 1.9737719e-06 -2.2749517e-06 -0.0065332689 0 9657300 -0.0065332719 -0.0065332719 4.0769471e-07 1.5248014e-06 1.9466291e-06 -2.2483464e-06 -0.0065332719 0 9657400 -0.0065332749 -0.0065332749 4.0057981e-07 1.5039576e-06 1.9201405e-06 -2.2223587e-06 -0.0065332749 0 9657500 -0.0065332779 -0.0065332779 3.9364341e-07 1.4836129e-06 1.8942861e-06 -2.1969688e-06 -0.0065332779 0 9657600 -0.0065332809 -0.0065332809 3.8688036e-07 1.4637522e-06 1.8690466e-06 -2.1721576e-06 -0.0065332809 0 9657700 -0.0065332838 -0.0065332838 3.8028563e-07 1.4443607e-06 1.8444032e-06 -2.147907e-06 -0.0065332838 0 9657800 -0.0065332867 -0.0065332867 3.7385437e-07 1.4254243e-06 1.820338e-06 -2.1241993e-06 -0.0065332867 0 9657900 -0.0065332896 -0.0065332896 3.6758187e-07 1.4069294e-06 1.7968337e-06 -2.1010175e-06 -0.0065332896 0 9658000 -0.0065332925 -0.0065332925 3.6146356e-07 1.3888628e-06 1.7738734e-06 -2.0783455e-06 -0.0065332925 0 9658100 -0.0065332954 -0.0065332954 3.55495e-07 1.3712117e-06 1.7514408e-06 -2.0561675e-06 -0.0065332954 0 9658200 -0.0065332982 -0.0065332982 3.496719e-07 1.3539638e-06 1.7295204e-06 -2.0344685e-06 -0.0065332982 0 9658300 -0.006533301 -0.006533301 3.4399009e-07 1.3371071e-06 1.708097e-06 -2.0132339e-06 -0.006533301 0 9658400 -0.0065333038 -0.0065333038 3.3844554e-07 1.3206303e-06 1.687156e-06 -1.9924496e-06 -0.0065333038 0 9658500 -0.0065333066 -0.0065333066 3.3303433e-07 1.3045221e-06 1.6666831e-06 -1.9721023e-06 -0.0065333066 0 9658600 -0.0065333093 -0.0065333093 3.2775265e-07 1.2887719e-06 1.6466649e-06 -1.9521789e-06 -0.0065333093 0 9658700 -0.0065333121 -0.0065333121 3.2259685e-07 1.2733693e-06 1.6270881e-06 -1.9326669e-06 -0.0065333121 0 9658800 -0.0065333148 -0.0065333148 3.1756336e-07 1.2583042e-06 1.6079399e-06 -1.9135541e-06 -0.0065333148 0 9658900 -0.0065333175 -0.0065333175 3.1264869e-07 1.243567e-06 1.5892081e-06 -1.894829e-06 -0.0065333175 0 9658972 -0.0065333195 -0.0065333195 3.0918183e-07 1.2331539e-06 1.5759722e-06 -1.8815806e-06 -0.0065333195 0 Loop time of 43.7584 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653277776059 -0.00653331943223 -0.00653331945909 Force two-norm initial, final = 4.70681e-05 5.18196e-06 Force max component initial, final = 4.49317e-05 1.08173e-06 Final line search alpha, max atom move = 1 1.08173e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.263 | 39.263 | 39.263 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89358 | 0.89358 | 0.89358 | 0.0 | 2.04 Output | 0.0034666 | 0.0034666 | 0.0034666 | 0.0 | 0.01 Modify | 0.051633 | 0.051633 | 0.051633 | 0.0 | 0.12 Other | | 3.547 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9658972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9658972 -0.0065302303 -0.0065302303 0.0045366593 -0.0014943744 0.00016924573 0.014935107 -0.0065302303 0 9659000 -0.0065302426 -0.0065302426 8.7078668e-05 -0.00064858121 -0.00031940769 0.0012292249 -0.0065302426 0 9659100 -0.0065302537 -0.0065302537 2.2790052e-06 7.5969472e-06 9.513749e-06 -1.0273681e-05 -0.0065302537 0 9659200 -0.0065302643 -0.0065302643 2.2283484e-06 8.0408216e-06 9.0099167e-06 -1.0365693e-05 -0.0065302643 0 9659300 -0.0065302745 -0.0065302745 2.1802196e-06 7.8125705e-06 8.7511505e-06 -1.0023062e-05 -0.0065302745 0 9659400 -0.0065302843 -0.0065302843 2.1325283e-06 7.5912549e-06 8.5028749e-06 -9.696545e-06 -0.0065302843 0 9659500 -0.0065302938 -0.0065302938 2.0853457e-06 7.3778762e-06 8.2635553e-06 -9.3853944e-06 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-0.0065306935 0 9668800 -0.0065306961 -0.0065306961 3.0231003e-07 1.2785166e-06 1.4374738e-06 -1.8090603e-06 -0.0065306961 0 9668900 -0.0065306988 -0.0065306988 2.9776584e-07 1.26437e-06 1.4216446e-06 -1.792717e-06 -0.0065306988 0 9668972 -0.0065307006 -0.0065307006 2.9455886e-07 1.2543688e-06 1.4104536e-06 -1.7811458e-06 -0.0065307006 0 Loop time of 43.6422 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653023027237 -0.00653070062383 -0.00653070064995 Force two-norm initial, final = 4.12007e-05 5.11108e-06 Force max component initial, final = 3.95636e-05 1.02127e-06 Final line search alpha, max atom move = 1 1.02127e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2363 | 1.2363 | 1.2363 | 0.0 | 2.83 Output | 0.040217 | 0.040217 | 0.040217 | 0.0 | 0.09 Modify | 0.071817 | 0.071817 | 0.071817 | 0.0 | 0.16 Other | | 3.062 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9668972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9668972 -0.0065285434 -0.0065285434 0.0032069949 -0.0014529299 0.0001337045 0.01094021 -0.0065285434 0 9669000 -0.0065285505 -0.0065285505 6.2186669e-05 -0.00051634284 -0.00020826603 0.00091116888 -0.0065285505 0 9669100 -0.0065285582 -0.0065285582 1.9753425e-06 6.2710862e-06 7.2541746e-06 -7.5992333e-06 -0.0065285582 0 9669200 -0.0065285656 -0.0065285656 1.9276885e-06 6.6724087e-06 6.8030159e-06 -7.6923593e-06 -0.0065285656 0 9669300 -0.0065285727 -0.0065285727 1.8823947e-06 6.4919621e-06 6.6168196e-06 -7.4615975e-06 -0.0065285727 0 9669400 -0.0065285796 -0.0065285796 1.8379465e-06 6.3166429e-06 6.4381839e-06 -7.2409873e-06 -0.0065285796 0 9669500 -0.0065285864 -0.0065285864 1.7943608e-06 6.1474209e-06 6.26577e-06 -7.0301085e-06 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1.2192435e-06 -1.5988888e-06 -0.0065289114 0 9678800 -0.0065289138 -0.0065289138 2.6746587e-07 1.1815061e-06 1.2066161e-06 -1.5857246e-06 -0.0065289138 0 9678900 -0.0065289161 -0.0065289161 2.6360463e-07 1.1693716e-06 1.1942472e-06 -1.5728049e-06 -0.0065289161 0 9678972 -0.0065289178 -0.0065289178 2.6087842e-07 1.1607879e-06 1.1854977e-06 -1.5636503e-06 -0.0065289178 0 Loop time of 43.5892 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652854335214 -0.00652891781417 -0.00652891783765 Force two-norm initial, final = 3.05793e-05 4.84614e-06 Force max component initial, final = 2.8991e-05 9.13419e-07 Final line search alpha, max atom move = 1 9.13419e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.553 | 39.553 | 39.553 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1252 | 1.1252 | 1.1252 | 0.0 | 2.58 Output | 0.0034707 | 0.0034707 | 0.0034707 | 0.0 | 0.01 Modify | 0.031196 | 0.031196 | 0.031196 | 0.0 | 0.07 Other | | 2.876 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9678972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9678972 -0.0065273172 -0.0065273172 0.002403156 -0.00073512752 0.00023751374 0.0077070817 -0.0065273172 0 9679000 -0.0065273211 -0.0065273211 4.6581981e-05 -0.00033856697 -0.00015099096 0.00062930387 -0.0065273211 0 9679100 -0.0065273261 -0.0065273261 1.5606532e-06 4.8092685e-06 5.1151008e-06 -5.2424097e-06 -0.0065273261 0 9679200 -0.006527331 -0.006527331 1.5216312e-06 5.047192e-06 4.8426273e-06 -5.3249256e-06 -0.006527331 0 9679300 -0.0065273358 -0.0065273358 1.4844982e-06 4.9188996e-06 4.7182749e-06 -5.18368e-06 -0.0065273358 0 9679400 -0.0065273404 -0.0065273404 1.448258e-06 4.7941978e-06 4.598735e-06 -5.0481589e-06 -0.0065273404 0 9679500 -0.006527345 -0.006527345 1.4129012e-06 4.6736702e-06 4.4831949e-06 -4.9181616e-06 -0.006527345 0 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-0.0065274952 0 9684200 -0.0065274977 -0.0065274977 4.8391932e-07 1.7928216e-06 1.7201101e-06 -2.0611738e-06 -0.0065274977 0 9684300 -0.0065275003 -0.0065275003 4.7441636e-07 1.7649816e-06 1.6933956e-06 -2.0351281e-06 -0.0065275003 0 9684400 -0.0065275029 -0.0065275029 4.6516637e-07 1.737879e-06 1.6673884e-06 -2.0097682e-06 -0.0065275029 0 9684500 -0.0065275054 -0.0065275054 4.561619e-07 1.7114901e-06 1.6420658e-06 -1.9850702e-06 -0.0065275054 0 9684600 -0.0065275079 -0.0065275079 4.4739567e-07 1.685792e-06 1.6174061e-06 -1.9610111e-06 -0.0065275079 0 9684700 -0.0065275104 -0.0065275104 4.3886067e-07 1.6607629e-06 1.5933881e-06 -1.937569e-06 -0.0065275104 0 9684800 -0.0065275129 -0.0065275129 4.3055007e-07 1.6363814e-06 1.5699914e-06 -1.9147226e-06 -0.0065275129 0 9684900 -0.0065275154 -0.0065275154 4.2245723e-07 1.6126271e-06 1.5471964e-06 -1.8924518e-06 -0.0065275154 0 9685000 -0.0065275178 -0.0065275178 4.1457573e-07 1.5894801e-06 1.5249841e-06 -1.870737e-06 -0.0065275178 0 9685100 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-0.0065275416 3.4610257e-07 1.3875285e-06 1.3311825e-06 -1.6804034e-06 -0.0065275416 0 9686100 -0.0065275439 -0.0065275439 3.401734e-07 1.3699381e-06 1.3143016e-06 -1.6637194e-06 -0.0065275439 0 9686200 -0.0065275462 -0.0065275462 3.3439211e-07 1.3527649e-06 1.297821e-06 -1.6474095e-06 -0.0065275462 0 9686300 -0.0065275485 -0.0065275485 3.287544e-07 1.3359964e-06 1.2817288e-06 -1.631462e-06 -0.0065275485 0 9686400 -0.0065275508 -0.0065275508 3.2325612e-07 1.3196206e-06 1.2660134e-06 -1.6158655e-06 -0.0065275508 0 9686500 -0.0065275531 -0.0065275531 3.1789321e-07 1.3036256e-06 1.2506634e-06 -1.6006094e-06 -0.0065275531 0 9686600 -0.0065275553 -0.0065275553 3.1266179e-07 1.2880002e-06 1.2356681e-06 -1.585683e-06 -0.0065275553 0 9686700 -0.0065275576 -0.0065275576 3.0755804e-07 1.2727335e-06 1.221017e-06 -1.5710764e-06 -0.0065275576 0 9686800 -0.0065275598 -0.0065275598 3.0257831e-07 1.2578149e-06 1.2066999e-06 -1.5567798e-06 -0.0065275598 0 9686900 -0.006527562 -0.006527562 2.9771904e-07 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-1.4289672e-06 -0.0065275816 0 9687900 -0.0065275837 -0.0065275837 2.5504246e-07 1.1139881e-06 1.0686713e-06 -1.417532e-06 -0.0065275837 0 9688000 -0.0065275858 -0.0065275858 2.5130236e-07 1.1025382e-06 1.057683e-06 -1.4063141e-06 -0.0065275858 0 9688100 -0.0065275879 -0.0065275879 2.4764765e-07 1.0913268e-06 1.0469236e-06 -1.3953074e-06 -0.0065275879 0 9688200 -0.00652759 -0.00652759 2.4407599e-07 1.0803474e-06 1.0363867e-06 -1.3845061e-06 -0.00652759 0 9688300 -0.0065275921 -0.0065275921 2.4058506e-07 1.0695934e-06 1.0260663e-06 -1.3739045e-06 -0.0065275921 0 9688400 -0.0065275942 -0.0065275942 2.3717264e-07 1.0590587e-06 1.0159563e-06 -1.363497e-06 -0.0065275942 0 9688500 -0.0065275962 -0.0065275962 2.3383656e-07 1.0487372e-06 1.0060509e-06 -1.3532784e-06 -0.0065275962 0 9688600 -0.0065275983 -0.0065275983 2.3057475e-07 1.0386231e-06 9.9634457e-07 -1.3432434e-06 -0.0065275983 0 9688700 -0.0065276003 -0.0065276003 2.2738515e-07 1.0287108e-06 9.8683189e-07 -1.3333872e-06 -0.0065276003 0 9688800 -0.0065276024 -0.0065276024 2.2426581e-07 1.0189947e-06 9.7750761e-07 -1.3237049e-06 -0.0065276024 0 9688900 -0.0065276044 -0.0065276044 2.2121481e-07 1.0094697e-06 9.6836665e-07 -1.3141919e-06 -0.0065276044 0 9688972 -0.0065276059 -0.0065276059 2.1905938e-07 1.0027271e-06 9.6189589e-07 -1.3074449e-06 -0.0065276059 0 Loop time of 43.5093 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652731722715 -0.0065276058544 -0.00652760587463 Force two-norm initial, final = 2.17572e-05 4.49722e-06 Force max component initial, final = 2.04286e-05 8.3065e-07 Final line search alpha, max atom move = 1 8.3065e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96902 | 0.96902 | 0.96902 | 0.0 | 2.23 Output | 0.023865 | 0.023865 | 0.023865 | 0.0 | 0.05 Modify | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.12 Other | | 3.06 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9688972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9688972 -0.0065267639 -0.0065267639 0.0012771124 -0.00059346963 7.2339659e-05 0.0043524673 -0.0065267639 0 9689000 -0.0065267656 -0.0065267656 2.5047021e-05 -0.00020799439 -8.0212262e-05 0.00036334771 -0.0065267656 0 9689100 -0.0065267686 -0.0065267686 1.0120177e-06 3.0213086e-06 3.1334036e-06 -3.1186592e-06 -0.0065267686 0 9689200 -0.0065267716 -0.0065267716 9.8673229e-07 3.1874501e-06 2.9543146e-06 -3.1815678e-06 -0.0065267716 0 9689300 -0.0065267745 -0.0065267745 9.626663e-07 3.1148422e-06 2.8861117e-06 -3.112955e-06 -0.0065267745 0 9689400 -0.0065267774 -0.0065267774 9.3926106e-07 3.0440602e-06 2.8205194e-06 -3.0467964e-06 -0.0065267774 0 9689500 -0.0065267803 -0.0065267803 9.165005e-07 2.9755249e-06 2.7570088e-06 -2.9830323e-06 -0.0065267803 0 9689600 -0.0065267831 -0.0065267831 8.9436881e-07 2.9091577e-06 2.6955049e-06 -2.9215561e-06 -0.0065267831 0 9689700 -0.0065267859 -0.0065267859 8.7285035e-07 2.8448816e-06 2.6359366e-06 -2.8622671e-06 -0.0065267859 0 9689800 -0.0065267886 -0.0065267886 8.519296e-07 2.7826226e-06 2.5782355e-06 -2.8050692e-06 -0.0065267886 0 9689900 -0.0065267913 -0.0065267913 8.3159123e-07 2.7223094e-06 2.5223359e-06 -2.7498716e-06 -0.0065267913 0 9690000 -0.006526794 -0.006526794 8.118201e-07 2.6638737e-06 2.4681745e-06 -2.6965879e-06 -0.006526794 0 9690100 -0.0065267967 -0.0065267967 7.9260127e-07 2.6072495e-06 2.4156904e-06 -2.6451361e-06 -0.0065267967 0 9690200 -0.0065267993 -0.0065267993 7.7392004e-07 2.5523733e-06 2.3648249e-06 -2.5954381e-06 -0.0065267993 0 9690300 -0.0065268019 -0.0065268019 7.5576196e-07 2.4991841e-06 2.3155216e-06 -2.5474199e-06 -0.0065268019 0 9690400 -0.0065268045 -0.0065268045 7.3811281e-07 2.4476231e-06 2.2677263e-06 -2.501011e-06 -0.0065268045 0 9690500 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7.4090243e-07 -1.0384689e-06 -0.006526971 0 9698800 -0.0065269726 -0.0065269726 1.6574997e-07 7.9457427e-07 7.3495701e-07 -1.0322814e-06 -0.0065269726 0 9698900 -0.0065269743 -0.0065269743 1.6373568e-07 7.8827766e-07 7.2911985e-07 -1.0261905e-06 -0.0065269743 0 9698972 -0.0065269755 -0.0065269755 1.6231124e-07 7.8381467e-07 7.2498255e-07 -1.0218635e-06 -0.0065269755 0 Loop time of 43.555 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652676390709 -0.00652697548395 -0.00652697550051 Force two-norm initial, final = 1.29053e-05 4.06941e-06 Force max component initial, final = 1.1539e-05 7.28172e-07 Final line search alpha, max atom move = 1 7.28172e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.869 | 38.869 | 38.869 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3165 | 1.3165 | 1.3165 | 0.0 | 3.02 Output | 0.036511 | 0.036511 | 0.036511 | 0.0 | 0.08 Modify | 0.031155 | 0.031155 | 0.031155 | 0.0 | 0.07 Other | | 3.301 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9698972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9698972 -0.0065268603 -0.0065268603 0.00018169554 -0.00050649736 -5.6561404e-05 0.0011081454 -0.0065268603 0 9699000 -0.0065268609 -0.0065268609 3.9624827e-06 -8.995694e-05 -3.6918026e-06 0.00010553619 -0.0065268609 0 9699100 -0.0065268627 -0.0065268627 3.755329e-07 1.2038341e-06 1.3266705e-06 -1.4039058e-06 -0.0065268627 0 9699200 -0.0065268644 -0.0065268644 3.6741581e-07 1.3204035e-06 1.2084296e-06 -1.4265857e-06 -0.0065268644 0 9699300 -0.0065268662 -0.0065268662 3.5967741e-07 1.2994219e-06 1.1885764e-06 -1.408966e-06 -0.0065268662 0 9699400 -0.006526868 -0.006526868 3.521582e-07 1.27871e-06 1.1695904e-06 -1.3918258e-06 -0.006526868 0 9699500 -0.0065268697 -0.0065268697 3.4485139e-07 1.258579e-06 1.1511385e-06 -1.3751633e-06 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-7.370096e-07 -0.0065270069 0 9708800 -0.0065270082 -0.0065270082 9.3061199e-08 5.2985803e-07 4.833907e-07 -7.3406514e-07 -0.0065270082 0 9708900 -0.0065270095 -0.0065270095 9.2252574e-08 5.2707103e-07 4.8083984e-07 -7.3115314e-07 -0.0065270095 0 9708972 -0.0065270104 -0.0065270104 9.1679085e-08 5.2508832e-07 4.7902516e-07 -7.2907623e-07 -0.0065270104 0 Loop time of 43.7692 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652686030593 -0.00652701042932 -0.00652701044221 Force two-norm initial, final = 5.3286e-06 3.58994e-06 Force max component initial, final = 2.93817e-06 6.09873e-07 Final line search alpha, max atom move = 1 6.09873e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.599 | 39.599 | 39.599 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95367 | 0.95367 | 0.95367 | 0.0 | 2.18 Output | 0.0035644 | 0.0035644 | 0.0035644 | 0.0 | 0.01 Modify | 0.047561 | 0.047561 | 0.047561 | 0.0 | 0.11 Other | | 3.166 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9708972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9708972 -0.0065272414 -0.0065272414 -0.0003604078 0.00055192374 7.9653834e-05 -0.001712801 -0.0065272414 0 9709000 -0.0065272419 -0.0065272419 -7.212569e-06 0.00011373948 2.2957844e-05 -0.00015833503 -0.0065272419 0 9709100 -0.0065272432 -0.0065272432 -2.6051395e-07 -1.6075355e-07 -3.9235057e-07 -2.2843773e-07 -0.0065272432 0 9709200 -0.0065272444 -0.0065272444 -2.5109093e-07 -2.9532282e-07 -2.7864997e-07 -1.7929999e-07 -0.0065272444 0 9709300 -0.0065272457 -0.0065272457 -2.4218842e-07 -2.7621687e-07 -2.601558e-07 -1.901926e-07 -0.0065272457 0 9709400 -0.0065272469 -0.0065272469 -2.3358611e-07 -2.5740595e-07 -2.4259793e-07 -2.0075445e-07 -0.0065272469 0 9709500 -0.0065272481 -0.0065272481 -2.2527305e-07 -2.3922168e-07 -2.2562676e-07 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-0.0065273195 -7.1248944e-09 2.2524887e-07 2.0798454e-07 -4.5460809e-07 -0.0065273195 0 9716000 -0.0065273206 -0.0065273206 -6.0927683e-09 2.2712136e-07 2.0973576e-07 -4.5513543e-07 -0.0065273206 0 9716100 -0.0065273216 -0.0065273216 -5.0918332e-09 2.28923e-07 2.1142088e-07 -4.5561937e-07 -0.0065273216 0 9716200 -0.0065273226 -0.0065273226 -4.1211019e-09 2.3065604e-07 2.1304199e-07 -4.5606133e-07 -0.0065273226 0 9716300 -0.0065273236 -0.0065273236 -3.1796525e-09 2.3232262e-07 2.146011e-07 -4.5646267e-07 -0.0065273236 0 9716400 -0.0065273246 -0.0065273246 -2.2665792e-09 2.3392485e-07 2.1610015e-07 -4.5682474e-07 -0.0065273246 0 9716500 -0.0065273257 -0.0065273257 -1.381009e-09 2.3546473e-07 2.1754104e-07 -4.5714879e-07 -0.0065273257 0 9716600 -0.0065273267 -0.0065273267 -5.2210526e-10 2.3694421e-07 2.1892557e-07 -4.574361e-07 -0.0065273267 0 9716700 -0.0065273277 -0.0065273277 3.1096386e-10 2.3836522e-07 2.2025553e-07 -4.5768786e-07 -0.0065273277 0 9716800 -0.0065273287 -0.0065273287 1.11897e-09 2.3972954e-07 2.215326e-07 -4.5790524e-07 -0.0065273287 0 9716900 -0.0065273297 -0.0065273297 1.902689e-09 2.4103897e-07 2.2275846e-07 -4.5808936e-07 -0.0065273297 0 9717000 -0.0065273307 -0.0065273307 2.6628622e-09 2.4229523e-07 2.2393469e-07 -4.5824134e-07 -0.0065273307 0 9717100 -0.0065273317 -0.0065273317 3.4001994e-09 2.4349996e-07 2.2506285e-07 -4.5836222e-07 -0.0065273317 0 9717200 -0.0065273327 -0.0065273327 4.1153955e-09 2.4465478e-07 2.2614444e-07 -4.5845303e-07 -0.0065273327 0 9717300 -0.0065273337 -0.0065273337 4.8091175e-09 2.4576124e-07 2.2718089e-07 -4.5851478e-07 -0.0065273337 0 9717400 -0.0065273347 -0.0065273347 5.4820212e-09 2.4682085e-07 2.2817362e-07 -4.585484e-07 -0.0065273347 0 9717500 -0.0065273357 -0.0065273357 6.1347347e-09 2.4783506e-07 2.29124e-07 -4.5855485e-07 -0.0065273357 0 9717600 -0.0065273367 -0.0065273367 6.7678652e-09 2.488053e-07 2.3003334e-07 -4.5853504e-07 -0.0065273367 0 9717700 -0.0065273377 -0.0065273377 7.3819924e-09 2.4973291e-07 2.309029e-07 -4.5848983e-07 -0.0065273377 0 9717800 -0.0065273387 -0.0065273387 7.9777068e-09 2.5061924e-07 2.3173393e-07 -4.5842005e-07 -0.0065273387 0 9717900 -0.0065273397 -0.0065273397 8.5555501e-09 2.5146557e-07 2.3252763e-07 -4.5832654e-07 -0.0065273397 0 9718000 -0.0065273407 -0.0065273407 9.1160598e-09 2.5227313e-07 2.3328515e-07 -4.582101e-07 -0.0065273407 0 9718100 -0.0065273416 -0.0065273416 9.6597349e-09 2.530431e-07 2.3400759e-07 -4.5807148e-07 -0.0065273416 0 9718200 -0.0065273426 -0.0065273426 1.0187096e-08 2.5377668e-07 2.3469607e-07 -4.5791146e-07 -0.0065273426 0 9718300 -0.0065273436 -0.0065273436 1.0698633e-08 2.5447498e-07 2.3535162e-07 -4.577307e-07 -0.0065273436 0 9718400 -0.0065273446 -0.0065273446 1.1194802e-08 2.551391e-07 2.3597527e-07 -4.5752996e-07 -0.0065273446 0 9718500 -0.0065273455 -0.0065273455 1.1676066e-08 2.5577009e-07 2.3656799e-07 -4.5730988e-07 -0.0065273455 0 9718600 -0.0065273465 -0.0065273465 1.2142866e-08 2.5636896e-07 2.3713076e-07 -4.5707112e-07 -0.0065273465 0 9718700 -0.0065273475 -0.0065273475 1.2595624e-08 2.5693673e-07 2.3766448e-07 -4.5681434e-07 -0.0065273475 0 9718800 -0.0065273485 -0.0065273485 1.3034761e-08 2.5747435e-07 2.3817005e-07 -4.5654012e-07 -0.0065273485 0 9718900 -0.0065273494 -0.0065273494 1.346067e-08 2.5798274e-07 2.3864835e-07 -4.5624908e-07 -0.0065273494 0 9718972 -0.0065273501 -0.0065273501 1.3759363e-08 2.583312e-07 2.3897632e-07 -4.5602943e-07 -0.0065273501 0 Loop time of 43.7713 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652724140273 -0.00652735011135 -0.00652735012099 Force two-norm initial, final = 5.95492e-06 3.10536e-06 Force max component initial, final = 4.54149e-06 5.30899e-07 Final line search alpha, max atom move = 1 5.30899e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.439 | 39.439 | 39.439 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1138 | 1.1138 | 1.1138 | 0.0 | 2.54 Output | 0.0035784 | 0.0035784 | 0.0035784 | 0.0 | 0.01 Modify | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.02 Other | | 3.204 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9718972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9718972 -0.006528241 -0.006528241 -0.0013709186 0.00059425576 -4.2610148e-05 -0.0046644016 -0.006528241 0 9719000 -0.0065282424 -0.0065282424 -2.6783e-05 0.00021903526 9.5842331e-05 -0.00039522659 -0.0065282424 0 9719100 -0.0065282438 -0.0065282438 -9.8900224e-07 -1.6448994e-06 -1.9312726e-06 6.0916525e-07 -0.0065282438 0 9719200 -0.0065282451 -0.0065282451 -9.5942577e-07 -1.8331297e-06 -1.7794914e-06 7.3434377e-07 -0.0065282451 0 9719300 -0.0065282465 -0.0065282465 -9.3133108e-07 -1.7785227e-06 -1.7255874e-06 7.1011685e-07 -0.0065282465 0 9719400 -0.0065282478 -0.0065282478 -9.0417876e-07 -1.7250614e-06 -1.6737201e-06 6.8624523e-07 -0.0065282478 0 9719500 -0.006528249 -0.006528249 -8.7793242e-07 -1.673193e-06 -1.6234017e-06 6.6279741e-07 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-1.8886365e-07 -0.0065283255 0 9728600 -0.0065283262 -0.0065283262 -8.9076926e-08 -3.8330794e-08 -3.7852576e-08 -1.9104741e-07 -0.0065283262 0 9728700 -0.0065283269 -0.0065283269 -8.712066e-08 -3.427339e-08 -3.3918426e-08 -1.9317016e-07 -0.0065283269 0 9728800 -0.0065283276 -0.0065283276 -8.5209963e-08 -3.031555e-08 -3.0080804e-08 -1.9523353e-07 -0.0065283276 0 9728900 -0.0065283283 -0.0065283283 -8.3343604e-08 -2.6454597e-08 -2.6337133e-08 -1.9723908e-07 -0.0065283283 0 9728972 -0.0065283288 -0.0065283288 -8.202661e-08 -2.3733251e-08 -2.3698447e-08 -1.9864813e-07 -0.0065283288 0 Loop time of 43.7718 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652824104698 -0.00652832879765 -0.00652832880461 Force two-norm initial, final = 1.30284e-05 2.63875e-06 Force max component initial, final = 1.23673e-05 4.4735e-07 Final line search alpha, max atom move = 1 4.4735e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.591 | 39.591 | 39.591 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99493 | 0.99493 | 0.99493 | 0.0 | 2.27 Output | 0.0035207 | 0.0035207 | 0.0035207 | 0.0 | 0.01 Modify | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.20 Other | | 3.094 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9728972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9728972 -0.0065298562 -0.0065298562 -0.002343117 0.00062893192 -0.00020449025 -0.0074537928 -0.0065298562 0 9729000 -0.0065298591 -0.0065298591 -4.5603064e-05 0.00032288511 0.00015997443 -0.00061966873 -0.0065298591 0 9729100 -0.0065298613 -0.0065298613 -1.7440496e-06 -2.8462897e-06 -3.4077967e-06 1.0219375e-06 -0.0065298613 0 9729200 -0.0065298634 -0.0065298634 -1.6938922e-06 -3.1083455e-06 -3.2106504e-06 1.2373193e-06 -0.0065298634 0 9729300 -0.0065298655 -0.0065298655 -1.6461754e-06 -3.0277416e-06 -3.1261358e-06 1.215351e-06 -0.0065298655 0 9729400 -0.0065298674 -0.0065298674 -1.6000794e-06 -2.948746e-06 -3.044559e-06 1.1930668e-06 -0.0065298674 0 9729500 -0.0065298693 -0.0065298693 -1.555539e-06 -2.8719672e-06 -2.9652729e-06 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4.3663186e-08 -0.0065299445 0 9738600 -0.006529945 -0.006529945 -2.0442092e-07 -3.2163473e-07 -3.3125105e-07 3.9623006e-08 -0.006529945 0 9738700 -0.0065299455 -0.0065299455 -2.0086188e-07 -3.1443733e-07 -3.2382147e-07 3.5673161e-08 -0.0065299455 0 9738800 -0.006529946 -0.006529946 -1.9738099e-07 -3.0739864e-07 -3.1655582e-07 3.1811494e-08 -0.006529946 0 9738900 -0.0065299466 -0.0065299466 -1.9397622e-07 -3.0051459e-07 -3.0944994e-07 2.8035876e-08 -0.0065299466 0 9738972 -0.0065299469 -0.0065299469 -1.915708e-07 -2.9565162e-07 -3.0443033e-07 2.5369556e-08 -0.0065299469 0 Loop time of 43.8158 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652985620863 -0.00652994693048 -0.00652994693563 Force two-norm initial, final = 2.04052e-05 2.27029e-06 Force max component initial, final = 1.9761e-05 3.90891e-07 Final line search alpha, max atom move = 1 3.90891e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.468 | 39.468 | 39.468 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1904 | 1.1904 | 1.1904 | 0.0 | 2.72 Output | 0.0034828 | 0.0034828 | 0.0034828 | 0.0 | 0.01 Modify | 0.051581 | 0.051581 | 0.051581 | 0.0 | 0.12 Other | | 3.103 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9738972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9738972 -0.0065316198 -0.0065316198 -0.0025794706 0.00131411 0.0001602843 -0.009212806 -0.0065316198 0 9739000 -0.0065316244 -0.0065316244 -5.0940984e-05 0.00043709031 0.00020944054 -0.0007993538 -0.0065316244 0 9739100 -0.0065316279 -0.0065316279 -2.4008821e-06 -3.5136776e-06 -4.687097e-06 9.981283e-07 -0.0065316279 0 9739200 -0.0065316311 -0.0065316311 -2.3331546e-06 -3.894007e-06 -4.4117027e-06 1.306246e-06 -0.0065316311 0 9739300 -0.0065316342 -0.0065316342 -2.2686737e-06 -3.8004421e-06 -4.3039494e-06 1.2983703e-06 -0.0065316342 0 9739400 -0.0065316372 -0.0065316372 -2.2064054e-06 -3.708465e-06 -4.1998755e-06 1.2891244e-06 -0.0065316372 0 9739500 -0.0065316401 -0.0065316401 -2.1462585e-06 -3.6189556e-06 -4.0985838e-06 1.2787638e-06 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-0.0065319659 -0.0065319659 -3.2692e-07 -5.6140391e-07 -6.345536e-07 2.1519752e-07 -0.0065319659 0 9748700 -0.0065319664 -0.0065319664 -3.2178678e-07 -5.5182748e-07 -6.2368775e-07 2.1015489e-07 -0.0065319664 0 9748800 -0.0065319668 -0.0065319668 -3.1676209e-07 -5.4245064e-07 -6.1304869e-07 2.0521306e-07 -0.0065319668 0 9748900 -0.0065319673 -0.0065319673 -3.1184315e-07 -5.3326847e-07 -6.0263084e-07 2.0036988e-07 -0.0065319673 0 9748972 -0.0065319676 -0.0065319676 -3.0836546e-07 -5.2677516e-07 -5.952639e-07 1.9694267e-07 -0.0065319676 0 Loop time of 43.6003 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653161979183 -0.00653196757843 -0.00653196758289 Force two-norm initial, final = 2.53802e-05 2.11363e-06 Force max component initial, final = 2.44197e-05 3.32366e-07 Final line search alpha, max atom move = 1 3.32366e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.422 | 39.422 | 39.422 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1296 | 1.1296 | 1.1296 | 0.0 | 2.59 Output | 0.003509 | 0.003509 | 0.003509 | 0.0 | 0.01 Modify | 0.051639 | 0.051639 | 0.051639 | 0.0 | 0.12 Other | | 2.994 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9748972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748972 -0.0065341149 -0.0065341149 -0.0032873562 0.0015428617 0.00015115742 -0.011556088 -0.0065341149 0 9749000 -0.0065341221 -0.0065341221 -6.4741689e-05 0.00054368817 0.00026499167 -0.0010029049 -0.0065341221 0 9749100 -0.0065341274 -0.0065341274 -3.0951728e-06 -3.9074111e-06 -6.0099153e-06 6.31808e-07 -0.0065341274 0 9749200 -0.0065341325 -0.0065341325 -3.0096058e-06 -4.4023305e-06 -5.6791537e-06 1.0526666e-06 -0.0065341325 0 9749300 -0.0065341373 -0.0065341373 -2.928089e-06 -4.3034066e-06 -5.5496996e-06 1.0688393e-06 -0.0065341373 0 9749400 -0.0065341419 -0.0065341419 -2.8493802e-06 -4.2058681e-06 -5.4245057e-06 1.0822331e-06 -0.0065341419 0 9749500 -0.0065341464 -0.0065341464 -2.7733625e-06 -4.1108314e-06 -5.3024775e-06 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-0.0065342774 -0.0065342774 -4.4475297e-07 -7.2394476e-07 -9.3000763e-07 3.1969348e-07 -0.0065342774 0 9758700 -0.0065342779 -0.0065342779 -4.3820931e-07 -7.1303217e-07 -9.159053e-07 3.1430953e-07 -0.0065342779 0 9758800 -0.0065342784 -0.0065342784 -4.3180051e-07 -7.0233902e-07 -9.0208742e-07 3.0902491e-07 -0.0065342784 0 9758900 -0.0065342789 -0.0065342789 -4.2552316e-07 -6.9186007e-07 -8.8854715e-07 3.0383774e-07 -0.0065342789 0 9758972 -0.0065342793 -0.0065342793 -4.2108299e-07 -6.8444495e-07 -8.7896632e-07 3.001623e-07 -0.0065342793 0 Loop time of 43.7415 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065341149197 -0.00653427927156 -0.00653427927649 Force two-norm initial, final = 3.17702e-05 2.22192e-06 Force max component initial, final = 3.06232e-05 3.78545e-07 Final line search alpha, max atom move = 1 3.78545e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.516 | 39.516 | 39.516 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0274 | 1.0274 | 1.0274 | 0.0 | 2.35 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.23 Other | | 3.074 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9758972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9758972 -0.0065373328 -0.0065373328 -0.0046160878 0.0013728523 -0.00026272975 -0.014958386 -0.0065373328 0 9759000 -0.0065373443 -0.0065373443 -8.9703431e-05 0.00066781003 0.0003338192 -0.0012707395 -0.0065373443 0 9759100 -0.0065373523 -0.0065373523 -3.8166707e-06 -3.91979e-06 -7.3978863e-06 -1.3233568e-07 -0.0065373523 0 9759200 -0.0065373598 -0.0065373598 -3.7136291e-06 -4.5605564e-06 -7.0177077e-06 4.3737667e-07 -0.0065373598 0 9759300 -0.0065373671 -0.0065373671 -3.6154059e-06 -4.4645161e-06 -6.8685284e-06 4.8682671e-07 -0.0065373671 0 9759400 -0.0065373741 -0.0065373741 -3.520553e-06 -4.3694188e-06 -6.7240771e-06 5.3183684e-07 -0.0065373741 0 9759500 -0.0065373808 -0.0065373808 -3.4289296e-06 -4.2766566e-06 -6.5830479e-06 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-0.0065375837 -0.0065375837 -5.9541791e-07 -8.5378168e-07 -1.3105004e-06 3.7802832e-07 -0.0065375837 0 9768700 -0.0065375844 -0.0065375844 -5.8718465e-07 -8.4205543e-07 -1.2923511e-06 3.7285262e-07 -0.0065375844 0 9768800 -0.0065375852 -0.0065375852 -5.7911591e-07 -8.3055551e-07 -1.2745537e-06 3.6776152e-07 -0.0065375852 0 9768900 -0.0065375859 -0.0065375859 -5.7120761e-07 -8.1927666e-07 -1.2571001e-06 3.6275391e-07 -0.0065375859 0 9768972 -0.0065375865 -0.0065375865 -5.6561076e-07 -8.1128993e-07 -1.2447418e-06 3.591995e-07 -0.0065375865 0 Loop time of 43.6937 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653733278628 -0.00653758646221 -0.00653758646951 Force two-norm initial, final = 4.08102e-05 2.70277e-06 Force max component initial, final = 3.96274e-05 5.90396e-07 Final line search alpha, max atom move = 1 5.90396e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95648 | 0.95648 | 0.95648 | 0.0 | 2.19 Output | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.10 Modify | 0.071797 | 0.071797 | 0.071797 | 0.0 | 0.16 Other | | 3.176 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9768972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9768972 -0.0065408244 -0.0065408244 -0.004851222 0.0016143421 -3.3209512e-05 -0.016134799 -0.0065408244 0 9769000 -0.0065408383 -0.0065408383 -9.4336562e-05 0.00072617673 0.00038118012 -0.0013903665 -0.0065408383 0 9769100 -0.0065408489 -0.0065408489 -4.3275158e-06 -3.417252e-06 -8.5041867e-06 -1.0611087e-06 -0.0065408489 0 9769200 -0.006540859 -0.006540859 -4.2122949e-06 -4.1269818e-06 -8.1153406e-06 -3.9456247e-07 -0.006540859 0 9769300 -0.0065408687 -0.0065408687 -4.1023578e-06 -4.0434864e-06 -7.9517988e-06 -3.1178806e-07 -0.0065408687 0 9769400 -0.0065408781 -0.0065408781 -3.9962087e-06 -3.9605176e-06 -7.7931847e-06 -2.3492374e-07 -0.0065408781 0 9769500 -0.0065408871 -0.0065408871 -3.8936884e-06 -3.8795658e-06 -7.6381397e-06 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-0.0065411167 0 9775000 -0.0065411188 -0.0065411188 -1.230749e-06 -1.4152807e-06 -2.8005475e-06 5.2358116e-07 -0.0065411188 0 9775100 -0.0065411207 -0.0065411207 -1.2101555e-06 -1.3928908e-06 -2.7558517e-06 5.1827606e-07 -0.0065411207 0 9775200 -0.0065411226 -0.0065411226 -1.1900479e-06 -1.3709739e-06 -2.7120956e-06 5.1292593e-07 -0.0065411226 0 9775300 -0.0065411245 -0.0065411245 -1.1704121e-06 -1.3495188e-06 -2.6692574e-06 5.0753978e-07 -0.0065411245 0 9775400 -0.0065411264 -0.0065411264 -1.1512347e-06 -1.3285143e-06 -2.6273156e-06 5.0212595e-07 -0.0065411264 0 9775500 -0.0065411282 -0.0065411282 -1.1325023e-06 -1.3079498e-06 -2.5862494e-06 4.9669221e-07 -0.0065411282 0 9775600 -0.00654113 -0.00654113 -1.1142025e-06 -1.2878148e-06 -2.5460384e-06 4.9124578e-07 -0.00654113 0 9775700 -0.0065411318 -0.0065411318 -1.0963228e-06 -1.2680991e-06 -2.5066627e-06 4.8579331e-07 -0.0065411318 0 9775800 -0.0065411335 -0.0065411335 -1.0788515e-06 -1.2487927e-06 -2.4681028e-06 4.8034102e-07 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-0.0065411605 0 9777700 -0.0065411618 -0.0065411618 -8.1122243e-07 -9.4817278e-07 -1.867754e-06 3.8225945e-07 -0.0065411618 0 9777800 -0.0065411631 -0.0065411631 -7.9993632e-07 -9.3530423e-07 -1.8420712e-06 3.7756642e-07 -0.0065411631 0 9777900 -0.0065411644 -0.0065411644 -7.8888101e-07 -9.2268488e-07 -1.8168883e-06 3.7293012e-07 -0.0065411644 0 9778000 -0.0065411656 -0.0065411656 -7.7805061e-07 -9.1030903e-07 -1.7921939e-06 3.6835109e-07 -0.0065411656 0 9778100 -0.0065411668 -0.0065411668 -7.6743942e-07 -8.9817112e-07 -1.7679769e-06 3.6382977e-07 -0.0065411668 0 9778200 -0.006541168 -0.006541168 -7.5704189e-07 -8.862657e-07 -1.7442265e-06 3.5936653e-07 -0.006541168 0 9778300 -0.0065411692 -0.0065411692 -7.4685263e-07 -8.7458746e-07 -1.7209321e-06 3.5496163e-07 -0.0065411692 0 9778400 -0.0065411704 -0.0065411704 -7.3686644e-07 -8.6313126e-07 -1.6980833e-06 3.5061523e-07 -0.0065411704 0 9778500 -0.0065411716 -0.0065411716 -7.2707823e-07 -8.5189202e-07 -1.6756701e-06 3.4632742e-07 -0.0065411716 0 9778600 -0.0065411727 -0.0065411727 -7.1748309e-07 -8.4086486e-07 -1.6536826e-06 3.4209824e-07 -0.0065411727 0 9778700 -0.0065411739 -0.0065411739 -7.0807624e-07 -8.3004496e-07 -1.6321114e-06 3.3792761e-07 -0.0065411739 0 9778800 -0.006541175 -0.006541175 -6.9885303e-07 -8.1942765e-07 -1.6109469e-06 3.3381544e-07 -0.006541175 0 9778900 -0.0065411761 -0.0065411761 -6.8980895e-07 -8.0900835e-07 -1.59018e-06 3.2976153e-07 -0.0065411761 0 9778972 -0.0065411769 -0.0065411769 -6.8340567e-07 -8.0162657e-07 -1.5754691e-06 3.2687866e-07 -0.0065411769 0 Loop time of 43.7204 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065408243895 -0.00654117688108 -0.00654117689199 Force two-norm initial, final = 4.41814e-05 3.30354e-06 Force max component initial, final = 4.27268e-05 7.76389e-07 Final line search alpha, max atom move = 1 7.76389e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.392 | 39.392 | 39.392 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99373 | 0.99373 | 0.99373 | 0.0 | 2.27 Output | 0.0035031 | 0.0035031 | 0.0035031 | 0.0 | 0.01 Modify | 0.047656 | 0.047656 | 0.047656 | 0.0 | 0.11 Other | | 3.284 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9778972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9778972 -0.006544667 -0.006544667 -0.005162426 0.0019117018 7.8683356e-05 -0.017477663 -0.006544667 0 9779000 -0.0065446836 -0.0065446836 -0.00010007308 0.00080733773 0.00041611361 -0.0015236706 -0.0065446836 0 9779100 -0.006544697 -0.006544697 -4.683576e-06 -2.3563302e-06 -9.5127074e-06 -2.1816904e-06 -0.006544697 0 9779200 -0.0065447097 -0.0065447097 -4.5605281e-06 -3.19823e-06 -9.0736443e-06 -1.40971e-06 -0.0065447097 0 9779300 -0.006544722 -0.006544722 -4.4430427e-06 -3.1351632e-06 -8.8995552e-06 -1.2944098e-06 -0.006544722 0 9779400 -0.0065447338 -0.0065447338 -4.3296174e-06 -3.0719496e-06 -8.7306228e-06 -1.1862799e-06 -0.0065447338 0 9779500 -0.0065447453 -0.0065447453 -4.2200809e-06 -3.0103213e-06 -8.5653051e-06 -1.0846162e-06 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task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86851 | 0.86851 | 0.86851 | 0.0 | 1.99 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.12 Other | | 3.202 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... 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-9.1175623e-07 -4.3974507e-07 -2.3190864e-06 2.3562744e-08 -0.0065495918 0 9798600 -0.0065495941 -0.0065495941 -9.0093134e-07 -4.34816e-07 -2.2912097e-06 2.3231698e-08 -0.0065495941 0 9798700 -0.0065495964 -0.0065495964 -8.9030987e-07 -4.2997334e-07 -2.2638358e-06 2.2879563e-08 -0.0065495964 0 9798800 -0.0065495986 -0.0065495986 -8.7988684e-07 -4.2521521e-07 -2.2369539e-06 2.2508626e-08 -0.0065495986 0 9798900 -0.0065496008 -0.0065496008 -8.6965746e-07 -4.205397e-07 -2.2105536e-06 2.2120949e-08 -0.0065496008 0 9798972 -0.0065496024 -0.0065496024 -8.6240958e-07 -4.172235e-07 -2.1918378e-06 2.1832566e-08 -0.0065496024 0 Loop time of 43.8278 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654901040881 -0.00654960241685 -0.00654960243891 Force two-norm initial, final = 5.06519e-05 4.69631e-06 Force max component initial, final = 4.89008e-05 1.1233e-06 Final line search alpha, max atom move = 1 1.1233e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.461 | 39.461 | 39.461 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.047 | 1.047 | 1.047 | 0.0 | 2.39 Output | 0.023752 | 0.023752 | 0.023752 | 0.0 | 0.05 Modify | 0.051693 | 0.051693 | 0.051693 | 0.0 | 0.12 Other | | 3.244 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9798972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9798972 -0.0065537514 -0.0065537514 -0.0059634721 0.00088411706 0.0005348551 -0.019309388 -0.0065537514 0 9799000 -0.0065537718 -0.0065537718 -0.00011323072 0.00073145448 0.00060332484 -0.0016744715 -0.0065537718 0 9799100 -0.00655379 -0.00655379 -4.7918636e-06 3.0195546e-07 -1.0277421e-05 -4.4001252e-06 -0.00655379 0 9799200 -0.0065538075 -0.0065538075 -4.6688803e-06 -3.0141969e-07 -1.0209757e-05 -3.4954639e-06 -0.0065538075 0 9799300 -0.0065538243 -0.0065538243 -4.5510393e-06 -2.8961708e-07 -1.0030438e-05 -3.333063e-06 -0.0065538243 0 9799400 -0.0065538407 -0.0065538407 -4.4373216e-06 -2.7760501e-07 -9.855182e-06 -3.1791777e-06 -0.0065538407 0 9799500 -0.0065538565 -0.0065538565 -4.3275527e-06 -2.6624924e-07 -9.6833774e-06 -3.0330316e-06 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-2.5164255e-07 -0.0065544449 0 9808500 -0.006554448 -0.006554448 -9.5300576e-07 -6.5920694e-08 -2.5437474e-06 -2.4934921e-07 -0.006554448 0 9808600 -0.006554451 -0.006554451 -9.4239462e-07 -6.5665258e-08 -2.5143952e-06 -2.4712344e-07 -0.006554451 0 9808700 -0.006554454 -0.006554454 -9.3197791e-07 -6.541141e-08 -2.4855605e-06 -2.4496182e-07 -0.006554454 0 9808800 -0.006554457 -0.006554457 -9.2175091e-07 -6.5159001e-08 -2.4572327e-06 -2.4286107e-07 -0.006554457 0 9808900 -0.0065544599 -0.0065544599 -9.1170903e-07 -6.4907906e-08 -2.4294011e-06 -2.4081813e-07 -0.0065544599 0 9808972 -0.006554462 -0.006554462 -9.04591e-07 -6.4727859e-08 -2.4096638e-06 -2.3938135e-07 -0.006554462 0 Loop time of 43.9571 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655375136823 -0.00655446195423 -0.00655446198325 Force two-norm initial, final = 5.29008e-05 5.3867e-06 Force max component initial, final = 5.10618e-05 1.27688e-06 Final line search alpha, max atom move = 1 1.27688e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94917 | 0.94917 | 0.94917 | 0.0 | 2.16 Output | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.05 Modify | 0.051656 | 0.051656 | 0.051656 | 0.0 | 0.12 Other | | 3.228 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9808972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9808972 -0.0065584867 -0.0065584867 -0.0056857435 0.00026346579 0.00088814434 -0.018208841 -0.0065584867 0 9809000 -0.0065585056 -0.0065585056 -0.00010683099 0.00060191436 0.00065702041 -0.0015794277 -0.0065585056 0 9809100 -0.0065585244 -0.0065585244 -4.3451239e-06 1.6446812e-06 -9.7287773e-06 -4.9512757e-06 -0.0065585244 0 9809200 -0.0065585424 -0.0065585424 -4.2343904e-06 1.2784196e-06 -9.9003259e-06 -4.0812649e-06 -0.0065585424 0 9809300 -0.0065585598 -0.0065585598 -4.1280444e-06 1.2645262e-06 -9.7304029e-06 -3.9182565e-06 -0.0065585598 0 9809400 -0.0065585768 -0.0065585768 -4.0254876e-06 1.2506193e-06 -9.5636885e-06 -3.7633935e-06 -0.0065585768 0 9809500 -0.0065585932 -0.0065585932 -3.9265582e-06 1.2365087e-06 -9.4002293e-06 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-1.8880484e-06 -0.0065588235 0 9811400 -0.0065588335 -0.0065588335 -2.5685432e-06 9.5939125e-07 -6.8361656e-06 -1.8288553e-06 -0.0065588335 0 9811500 -0.0065588433 -0.0065588433 -2.5176837e-06 9.4539423e-07 -6.7260805e-06 -1.7723649e-06 -0.0065588433 0 9811600 -0.0065588528 -0.0065588528 -2.4683581e-06 9.3152419e-07 -6.6181531e-06 -1.7184454e-06 -0.0065588528 0 9811700 -0.0065588622 -0.0065588622 -2.4205085e-06 9.1778677e-07 -6.5123409e-06 -1.6669715e-06 -0.0065588622 0 9811800 -0.0065588713 -0.0065588713 -2.3740798e-06 9.0418707e-07 -6.4086023e-06 -1.6178241e-06 -0.0065588713 0 9811900 -0.0065588803 -0.0065588803 -2.3290189e-06 8.9072967e-07 -6.3068964e-06 -1.57089e-06 -0.0065588803 0 9812000 -0.0065588891 -0.0065588891 -2.2852753e-06 8.774187e-07 -6.2071829e-06 -1.5260617e-06 -0.0065588891 0 9812100 -0.0065588977 -0.0065588977 -2.2428005e-06 8.642578e-07 -6.1094224e-06 -1.4832368e-06 -0.0065588977 0 9812200 -0.0065589061 -0.0065589061 -2.2015481e-06 8.512502e-07 -6.0135762e-06 -1.4423183e-06 -0.0065589061 0 9812300 -0.0065589143 -0.0065589143 -2.1614737e-06 8.3839873e-07 -5.9196061e-06 -1.4032138e-06 -0.0065589143 0 9812400 -0.0065589224 -0.0065589224 -2.1225347e-06 8.2570585e-07 -5.8274748e-06 -1.3658353e-06 -0.0065589224 0 9812500 -0.0065589304 -0.0065589304 -2.0846905e-06 8.1317367e-07 -5.7371456e-06 -1.3300995e-06 -0.0065589304 0 9812600 -0.0065589382 -0.0065589382 -2.0479018e-06 8.0080396e-07 -5.6485825e-06 -1.2959269e-06 -0.0065589382 0 9812700 -0.0065589458 -0.0065589458 -2.0121313e-06 7.885982e-07 -5.56175e-06 -1.2632421e-06 -0.0065589458 0 9812800 -0.0065589533 -0.0065589533 -1.9773431e-06 7.7655759e-07 -5.4766135e-06 -1.2319733e-06 -0.0065589533 0 9812900 -0.0065589607 -0.0065589607 -1.9435027e-06 7.6468304e-07 -5.3931389e-06 -1.2020524e-06 -0.0065589607 0 9813000 -0.0065589679 -0.0065589679 -1.9105773e-06 7.5297523e-07 -5.3112926e-06 -1.1734145e-06 -0.0065589679 0 9813100 -0.006558975 -0.006558975 -1.8785351e-06 7.4143461e-07 -5.2310419e-06 -1.1459979e-06 -0.006558975 0 9813200 -0.006558982 -0.006558982 -1.8473457e-06 7.300614e-07 -5.1523545e-06 -1.119744e-06 -0.006558982 0 9813300 -0.0065589889 -0.0065589889 -1.8169801e-06 7.1885563e-07 -5.0751988e-06 -1.0945971e-06 -0.0065589889 0 9813400 -0.0065589956 -0.0065589956 -1.7874102e-06 7.0781714e-07 -4.9995437e-06 -1.0705041e-06 -0.0065589956 0 9813500 -0.0065590022 -0.0065590022 -1.7586092e-06 6.969456e-07 -4.9253588e-06 -1.0474145e-06 -0.0065590022 0 9813600 -0.0065590088 -0.0065590088 -1.7305514e-06 6.8624051e-07 -4.8526141e-06 -1.0252806e-06 -0.0065590088 0 9813700 -0.0065590152 -0.0065590152 -1.7032119e-06 6.7570122e-07 -4.7812804e-06 -1.0040566e-06 -0.0065590152 0 9813800 -0.0065590215 -0.0065590215 -1.676567e-06 6.6532697e-07 -4.7113288e-06 -9.8369923e-07 -0.0065590215 0 9813900 -0.0065590277 -0.0065590277 -1.6505939e-06 6.5511683e-07 -4.6427312e-06 -9.6416724e-07 -0.0065590277 0 9814000 -0.0065590339 -0.0065590339 -1.6252705e-06 6.450698e-07 -4.5754598e-06 -9.454214e-07 -0.0065590339 0 9814100 -0.0065590399 -0.0065590399 -1.6005757e-06 6.3518474e-07 -4.5094875e-06 -9.2742442e-07 -0.0065590399 0 9814200 -0.0065590458 -0.0065590458 -1.5764894e-06 6.254604e-07 -4.4447878e-06 -9.101408e-07 -0.0065590458 0 9814300 -0.0065590517 -0.0065590517 -1.5529919e-06 6.1589551e-07 -4.3813344e-06 -8.9353682e-07 -0.0065590517 0 9814400 -0.0065590575 -0.0065590575 -1.5300645e-06 6.0648863e-07 -4.3191017e-06 -8.7758035e-07 -0.0065590575 0 9814500 -0.0065590631 -0.0065590631 -1.5076891e-06 5.9723829e-07 -4.2580647e-06 -8.6224089e-07 -0.0065590631 0 9814600 -0.0065590687 -0.0065590687 -1.4858484e-06 5.8814294e-07 -4.1981987e-06 -8.4748939e-07 -0.0065590687 0 9814700 -0.0065590743 -0.0065590743 -1.4645256e-06 5.7920101e-07 -4.1394795e-06 -8.3329821e-07 -0.0065590743 0 9814800 -0.0065590797 -0.0065590797 -1.4437046e-06 5.7041079e-07 -4.0818836e-06 -8.1964108e-07 -0.0065590797 0 9814900 -0.0065590851 -0.0065590851 -1.4233701e-06 5.6177061e-07 -4.0253878e-06 -8.0649298e-07 -0.0065590851 0 9815000 -0.0065590904 -0.0065590904 -1.4035069e-06 5.5327869e-07 -3.9699692e-06 -7.9383015e-07 -0.0065590904 0 9815100 -0.0065590956 -0.0065590956 -1.3841008e-06 5.4493326e-07 -3.9156056e-06 -7.8162996e-07 -0.0065590956 0 9815200 -0.0065591008 -0.0065591008 -1.3651379e-06 5.3673248e-07 -3.8622753e-06 -7.6987086e-07 -0.0065591008 0 9815300 -0.0065591059 -0.0065591059 -1.3466048e-06 5.2867449e-07 -3.8099566e-06 -7.5853238e-07 -0.0065591059 0 9815400 -0.0065591109 -0.0065591109 -1.3284888e-06 5.2075741e-07 -3.7586288e-06 -7.4759504e-07 -0.0065591109 0 9815500 -0.0065591159 -0.0065591159 -1.3107774e-06 5.1297933e-07 -3.7082712e-06 -7.370403e-07 -0.0065591159 0 9815600 -0.0065591208 -0.0065591208 -1.2934586e-06 5.0533836e-07 -3.6588637e-06 -7.2685049e-07 -0.0065591208 0 9815700 -0.0065591256 -0.0065591256 -1.276521e-06 4.9783254e-07 -3.6103866e-06 -7.1700885e-07 -0.0065591256 0 9815800 -0.0065591304 -0.0065591304 -1.2599534e-06 4.9045993e-07 -3.5628206e-06 -7.0749941e-07 -0.0065591304 0 9815900 -0.0065591352 -0.0065591352 -1.243745e-06 4.8321857e-07 -3.5161467e-06 -6.9830695e-07 -0.0065591352 0 9816000 -0.0065591398 -0.0065591398 -1.2278856e-06 4.761065e-07 -3.4703463e-06 -6.8941701e-07 -0.0065591398 0 9816100 -0.0065591445 -0.0065591445 -1.2123651e-06 4.6912176e-07 -3.4254014e-06 -6.8081584e-07 -0.0065591445 0 9816200 -0.006559149 -0.006559149 -1.197174e-06 4.6226239e-07 -3.381294e-06 -6.7249031e-07 -0.006559149 0 9816300 -0.0065591535 -0.0065591535 -1.1823028e-06 4.5552642e-07 -3.3380069e-06 -6.6442797e-07 -0.0065591535 0 9816400 -0.006559158 -0.006559158 -1.1677426e-06 4.4891191e-07 -3.2955228e-06 -6.5661697e-07 -0.006559158 0 9816500 -0.0065591624 -0.0065591624 -1.1534847e-06 4.424169e-07 -3.2538252e-06 -6.4904598e-07 -0.0065591624 0 9816600 -0.0065591668 -0.0065591668 -1.1395208e-06 4.3603943e-07 -3.2128976e-06 -6.4170429e-07 -0.0065591668 0 9816700 -0.0065591711 -0.0065591711 -1.1258427e-06 4.297776e-07 -3.1727239e-06 -6.3458163e-07 -0.0065591711 0 9816800 -0.0065591754 -0.0065591754 -1.1124425e-06 4.2362945e-07 -3.1332886e-06 -6.2766829e-07 -0.0065591754 0 9816900 -0.0065591796 -0.0065591796 -1.0993127e-06 4.1759309e-07 -3.0945763e-06 -6.2095499e-07 -0.0065591796 0 9817000 -0.0065591838 -0.0065591838 -1.086446e-06 4.1166662e-07 -3.0565718e-06 -6.1443291e-07 -0.0065591838 0 9817100 -0.0065591879 -0.0065591879 -1.0738353e-06 4.0584815e-07 -3.0192604e-06 -6.0809363e-07 -0.0065591879 0 9817200 -0.006559192 -0.006559192 -1.0614737e-06 4.0013581e-07 -2.9826279e-06 -6.0192917e-07 -0.006559192 0 9817300 -0.006559196 -0.006559196 -1.0493547e-06 3.9452777e-07 -2.9466599e-06 -5.9593192e-07 -0.006559196 0 9817400 -0.0065592001 -0.0065592001 -1.0374717e-06 3.8902218e-07 -2.9113428e-06 -5.9009459e-07 -0.0065592001 0 9817500 -0.006559204 -0.006559204 -1.0258187e-06 3.8361723e-07 -2.8766629e-06 -5.8441033e-07 -0.006559204 0 9817600 -0.0065592079 -0.0065592079 -1.0143895e-06 3.7831113e-07 -2.842607e-06 -5.7887253e-07 -0.0065592079 0 9817700 -0.0065592118 -0.0065592118 -1.0031784e-06 3.7310211e-07 -2.8091623e-06 -5.7347494e-07 -0.0065592118 0 9817800 -0.0065592157 -0.0065592157 -9.9217969e-07 3.6798839e-07 -2.7763159e-06 -5.6821161e-07 -0.0065592157 0 9817900 -0.0065592195 -0.0065592195 -9.81388e-07 3.6296827e-07 -2.7440554e-06 -5.6307685e-07 -0.0065592195 0 9818000 -0.0065592233 -0.0065592233 -9.7079802e-07 3.5804002e-07 -2.7123688e-06 -5.5806526e-07 -0.0065592233 0 9818100 -0.006559227 -0.006559227 -9.6040462e-07 3.5320194e-07 -2.6812441e-06 -5.5317169e-07 -0.006559227 0 9818200 -0.0065592307 -0.0065592307 -9.5020284e-07 3.4845239e-07 -2.6506697e-06 -5.4839124e-07 -0.0065592307 0 9818300 -0.0065592344 -0.0065592344 -9.401879e-07 3.437897e-07 -2.6206341e-06 -5.4371924e-07 -0.0065592344 0 9818400 -0.006559238 -0.006559238 -9.303551e-07 3.3921226e-07 -2.5911263e-06 -5.3915121e-07 -0.006559238 0 9818500 -0.0065592417 -0.0065592417 -9.2069995e-07 3.3471848e-07 -2.5621354e-06 -5.3468296e-07 -0.0065592417 0 9818600 -0.0065592452 -0.0065592452 -9.1121807e-07 3.3030677e-07 -2.5336506e-06 -5.3031041e-07 -0.0065592452 0 9818700 -0.0065592488 -0.0065592488 -9.0190522e-07 3.2597558e-07 -2.5056615e-06 -5.2602975e-07 -0.0065592488 0 9818800 -0.0065592523 -0.0065592523 -8.9275725e-07 3.2172339e-07 -2.4781579e-06 -5.2183728e-07 -0.0065592523 0 9818900 -0.0065592558 -0.0065592558 -8.837702e-07 3.1754868e-07 -2.4511298e-06 -5.1772952e-07 -0.0065592558 0 9818972 -0.0065592582 -0.0065592582 -8.7739696e-07 3.1459005e-07 -2.4319584e-06 -5.1482251e-07 -0.0065592582 0 Loop time of 43.8753 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655848673514 -0.00655925820521 -0.00655925823962 Force two-norm initial, final = 5.01138e-05 5.86597e-06 Force max component initial, final = 4.81264e-05 1.36687e-06 Final line search alpha, max atom move = 1 1.36687e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.458 | 39.458 | 39.458 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.087 | 1.087 | 1.087 | 0.0 | 2.48 Output | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 0.01 Modify | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.07 Other | | 3.296 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9818972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9818972 -0.0065630062 -0.0065630062 -0.0052132697 -0.00055283441 0.0014382598 -0.016525235 -0.0065630062 0 9819000 -0.0065630224 -0.0065630224 -9.6702003e-05 0.00041132789 0.00073072944 -0.0014321633 -0.0065630224 0 9819100 -0.0065630398 -0.0065630398 -3.5814474e-06 2.389802e-06 -8.2273989e-06 -4.9067453e-06 -0.0065630398 0 9819200 -0.0065630566 -0.0065630566 -3.491795e-06 2.3995258e-06 -8.752054e-06 -4.1228567e-06 -0.0065630566 0 9819300 -0.0065630729 -0.0065630729 -3.4053555e-06 2.3670013e-06 -8.60378e-06 -3.9792879e-06 -0.0065630729 0 9819400 -0.0065630887 -0.0065630887 -3.3220579e-06 2.3338555e-06 -8.4573956e-06 -3.8426335e-06 -0.0065630887 0 9819500 -0.0065631041 -0.0065631041 -3.2417665e-06 2.3009062e-06 -8.3139141e-06 -3.7122915e-06 -0.0065631041 0 9819600 -0.0065631191 -0.0065631191 -3.1643516e-06 2.2681763e-06 -8.1732798e-06 -3.5879512e-06 -0.0065631191 0 9819700 -0.0065631337 -0.0065631337 -3.0896897e-06 2.2356845e-06 -8.0354357e-06 -3.4693179e-06 -0.0065631337 0 9819800 -0.0065631479 -0.0065631479 -3.0176632e-06 2.2034481e-06 -7.9003261e-06 -3.3561115e-06 -0.0065631479 0 9819900 -0.0065631617 -0.0065631617 -2.9481601e-06 2.1714826e-06 -7.7678965e-06 -3.2480663e-06 -0.0065631617 0 9820000 -0.0065631752 -0.0065631752 -2.8810736e-06 2.1398025e-06 -7.6380933e-06 -3.1449299e-06 -0.0065631752 0 9820100 -0.0065631883 -0.0065631883 -2.8163021e-06 2.1084205e-06 -7.5108642e-06 -3.0464625e-06 -0.0065631883 0 9820200 -0.0065632012 -0.0065632012 -2.7537486e-06 2.0773486e-06 -7.3861578e-06 -2.9524365e-06 -0.0065632012 0 9820300 -0.0065632136 -0.0065632136 -2.6933208e-06 2.0465971e-06 -7.2639239e-06 -2.8626355e-06 -0.0065632136 0 9820400 -0.0065632258 -0.0065632258 -2.6349306e-06 2.0161757e-06 -7.1441131e-06 -2.7768542e-06 -0.0065632258 0 9820500 -0.0065632377 -0.0065632377 -2.578494e-06 1.9860927e-06 -7.0266772e-06 -2.6948974e-06 -0.0065632377 0 9820600 -0.0065632493 -0.0065632493 -2.5239309e-06 1.9563556e-06 -6.9115686e-06 -2.6165796e-06 -0.0065632493 0 9820700 -0.0065632607 -0.0065632607 -2.4711649e-06 1.926971e-06 -6.7987409e-06 -2.5417248e-06 -0.0065632607 0 9820800 -0.0065632718 -0.0065632718 -2.4201231e-06 1.8979448e-06 -6.6881485e-06 -2.4701656e-06 -0.0065632718 0 9820900 -0.0065632826 -0.0065632826 -2.370736e-06 1.8692817e-06 -6.5797468e-06 -2.4017429e-06 -0.0065632826 0 9821000 -0.0065632932 -0.0065632932 -2.3229371e-06 1.8409861e-06 -6.4734918e-06 -2.3363056e-06 -0.0065632932 0 9821100 -0.0065633036 -0.0065633036 -2.2766631e-06 1.8130614e-06 -6.3693406e-06 -2.2737101e-06 -0.0065633036 0 9821200 -0.0065633137 -0.0065633137 -2.2318534e-06 1.7855105e-06 -6.2672509e-06 -2.2138199e-06 -0.0065633137 0 9821300 -0.0065633237 -0.0065633237 -2.1884503e-06 1.7583357e-06 -6.1671813e-06 -2.1565052e-06 -0.0065633237 0 9821400 -0.0065633334 -0.0065633334 -2.1463984e-06 1.7315386e-06 -6.0690913e-06 -2.1016427e-06 -0.0065633334 0 9821500 -0.0065633429 -0.0065633429 -2.1056452e-06 1.7051205e-06 -5.9729409e-06 -2.0491152e-06 -0.0065633429 0 9821600 -0.0065633523 -0.0065633523 -2.0661402e-06 1.679082e-06 -5.8786912e-06 -1.9988113e-06 -0.0065633523 0 9821700 -0.0065633614 -0.0065633614 -2.0278351e-06 1.6534233e-06 -5.7863036e-06 -1.950625e-06 -0.0065633614 0 9821800 -0.0065633704 -0.0065633704 -1.990684e-06 1.6281443e-06 -5.6957407e-06 -1.9044557e-06 -0.0065633704 0 9821900 -0.0065633792 -0.0065633792 -1.9546429e-06 1.6032442e-06 -5.6069655e-06 -1.8602075e-06 -0.0065633792 0 9822000 -0.0065633878 -0.0065633878 -1.9196697e-06 1.5787221e-06 -5.5199418e-06 -1.8177894e-06 -0.0065633878 0 9822100 -0.0065633963 -0.0065633963 -1.885724e-06 1.5545768e-06 -5.434634e-06 -1.7771148e-06 -0.0065633963 0 9822200 -0.0065634046 -0.0065634046 -1.8527675e-06 1.5308065e-06 -5.3510074e-06 -1.7381015e-06 -0.0065634046 0 9822300 -0.0065634128 -0.0065634128 -1.8207631e-06 1.5074093e-06 -5.2690276e-06 -1.7006711e-06 -0.0065634128 0 9822400 -0.0065634208 -0.0065634208 -1.7896758e-06 1.4843831e-06 -5.1886613e-06 -1.6647492e-06 -0.0065634208 0 9822500 -0.0065634287 -0.0065634287 -1.7594716e-06 1.4617254e-06 -5.1098754e-06 -1.6302649e-06 -0.0065634287 0 9822600 -0.0065634365 -0.0065634365 -1.7301183e-06 1.4394335e-06 -5.0326377e-06 -1.5971509e-06 -0.0065634365 0 9822700 -0.0065634441 -0.0065634441 -1.701585e-06 1.4175046e-06 -4.9569165e-06 -1.5653431e-06 -0.0065634441 0 9822800 -0.0065634516 -0.0065634516 -1.673842e-06 1.3959355e-06 -4.8826809e-06 -1.5347807e-06 -0.0065634516 0 9822900 -0.006563459 -0.006563459 -1.6468609e-06 1.3747231e-06 -4.8099003e-06 -1.5054055e-06 -0.006563459 0 9823000 -0.0065634662 -0.0065634662 -1.6206145e-06 1.3538639e-06 -4.7385449e-06 -1.4771625e-06 -0.0065634662 0 9823100 -0.0065634734 -0.0065634734 -1.5950768e-06 1.3333544e-06 -4.6685854e-06 -1.4499992e-06 -0.0065634734 0 9823200 -0.0065634804 -0.0065634804 -1.5702227e-06 1.3131908e-06 -4.5999932e-06 -1.4238657e-06 -0.0065634804 0 9823300 -0.0065634873 -0.0065634873 -1.5460283e-06 1.2933694e-06 -4.53274e-06 -1.3987145e-06 -0.0065634873 0 9823400 -0.0065634941 -0.0065634941 -1.5224707e-06 1.2738863e-06 -4.4667982e-06 -1.3745003e-06 -0.0065634941 0 9823500 -0.0065635008 -0.0065635008 -1.4995278e-06 1.2547375e-06 -4.4021408e-06 -1.3511803e-06 -0.0065635008 0 9823600 -0.0065635075 -0.0065635075 -1.4771785e-06 1.235919e-06 -4.3387412e-06 -1.3287133e-06 -0.0065635075 0 9823700 -0.006563514 -0.006563514 -1.4554025e-06 1.2174264e-06 -4.2765734e-06 -1.3070606e-06 -0.006563514 0 9823800 -0.0065635204 -0.0065635204 -1.4341804e-06 1.1992558e-06 -4.215612e-06 -1.2861849e-06 -0.0065635204 0 9823900 -0.0065635267 -0.0065635267 -1.4134934e-06 1.1814027e-06 -4.1558318e-06 -1.2660511e-06 -0.0065635267 0 9824000 -0.006563533 -0.006563533 -1.3933237e-06 1.1638629e-06 -4.0972085e-06 -1.2466256e-06 -0.006563533 0 9824100 -0.0065635392 -0.0065635392 -1.3736541e-06 1.146632e-06 -4.039718e-06 -1.2278763e-06 -0.0065635392 0 9824200 -0.0065635452 -0.0065635452 -1.354468e-06 1.1297057e-06 -3.9833367e-06 -1.2097728e-06 -0.0065635452 0 9824300 -0.0065635512 -0.0065635512 -1.3357495e-06 1.1130795e-06 -3.9280417e-06 -1.1922862e-06 -0.0065635512 0 9824400 -0.0065635572 -0.0065635572 -1.3174834e-06 1.0967491e-06 -3.8738102e-06 -1.1753889e-06 -0.0065635572 0 9824500 -0.006563563 -0.006563563 -1.2996549e-06 1.08071e-06 -3.8206202e-06 -1.1590546e-06 -0.006563563 0 9824600 -0.0065635688 -0.0065635688 -1.2822501e-06 1.0649578e-06 -3.7684499e-06 -1.1432583e-06 -0.0065635688 0 9824700 -0.0065635745 -0.0065635745 -1.2652554e-06 1.049488e-06 -3.7172781e-06 -1.1279762e-06 -0.0065635745 0 9824800 -0.0065635801 -0.0065635801 -1.2486577e-06 1.0342963e-06 -3.6670839e-06 -1.1131856e-06 -0.0065635801 0 9824900 -0.0065635857 -0.0065635857 -1.2324445e-06 1.0193783e-06 -3.617847e-06 -1.0988649e-06 -0.0065635857 0 9825000 -0.0065635912 -0.0065635912 -1.2166038e-06 1.0047295e-06 -3.5695473e-06 -1.0849935e-06 -0.0065635912 0 9825100 -0.0065635966 -0.0065635966 -1.2011239e-06 9.9034549e-07 -3.5221653e-06 -1.0715519e-06 -0.0065635966 0 9825200 -0.006563602 -0.006563602 -1.1859937e-06 9.7622201e-07 -3.4756817e-06 -1.0585213e-06 -0.006563602 0 9825300 -0.0065636073 -0.0065636073 -1.1712024e-06 9.6235471e-07 -3.4300778e-06 -1.0458841e-06 -0.0065636073 0 9825400 -0.0065636125 -0.0065636125 -1.1567397e-06 9.4873927e-07 -3.3853353e-06 -1.0336231e-06 -0.0065636125 0 9825500 -0.0065636177 -0.0065636177 -1.1425956e-06 9.3537142e-07 -3.3414359e-06 -1.0217224e-06 -0.0065636177 0 9825600 -0.0065636228 -0.0065636228 -1.1287606e-06 9.2224692e-07 -3.2983622e-06 -1.0101665e-06 -0.0065636228 0 9825700 -0.0065636279 -0.0065636279 -1.1152253e-06 9.0936157e-07 -3.2560967e-06 -9.9894078e-07 -0.0065636279 0 9825800 -0.0065636329 -0.0065636329 -1.1019809e-06 8.967112e-07 -3.2146227e-06 -9.8803125e-07 -0.0065636329 0 9825900 -0.0065636379 -0.0065636379 -1.0890188e-06 8.8429169e-07 -3.1739235e-06 -9.7742464e-07 -0.0065636379 0 9826000 -0.0065636428 -0.0065636428 -1.0763307e-06 8.7209896e-07 -3.1339828e-06 -9.6710822e-07 -0.0065636428 0 9826100 -0.0065636476 -0.0065636476 -1.0639086e-06 8.6012895e-07 -3.0947849e-06 -9.5706993e-07 -0.0065636476 0 9826200 -0.0065636524 -0.0065636524 -1.0517449e-06 8.483777e-07 -3.0563141e-06 -9.4729823e-07 -0.0065636524 0 9826300 -0.0065636572 -0.0065636572 -1.039832e-06 8.3684122e-07 -3.0185552e-06 -9.3778212e-07 -0.0065636572 0 9826400 -0.0065636619 -0.0065636619 -1.0281629e-06 8.2551564e-07 -2.9814933e-06 -9.2851114e-07 -0.0065636619 0 9826500 -0.0065636666 -0.0065636666 -1.0167307e-06 8.143971e-07 -2.9451139e-06 -9.1947527e-07 -0.0065636666 0 9826600 -0.0065636712 -0.0065636712 -1.0055286e-06 8.0348179e-07 -2.9094025e-06 -9.1066502e-07 -0.0065636712 0 9826700 -0.0065636758 -0.0065636758 -9.945502e-07 7.9276596e-07 -2.8743453e-06 -9.0207128e-07 -0.0065636758 0 9826800 -0.0065636803 -0.0065636803 -9.8378933e-07 7.822459e-07 -2.8399285e-06 -8.9368538e-07 -0.0065636803 0 9826900 -0.0065636848 -0.0065636848 -9.7323995e-07 7.7191797e-07 -2.8061388e-06 -8.8549905e-07 -0.0065636848 0 9827000 -0.0065636892 -0.0065636892 -9.6289628e-07 7.6177856e-07 -2.772963e-06 -8.7750442e-07 -0.0065636892 0 9827100 -0.0065636936 -0.0065636936 -9.5275269e-07 7.5182413e-07 -2.7403883e-06 -8.6969395e-07 -0.0065636936 0 9827200 -0.006563698 -0.006563698 -9.4280378e-07 7.4205118e-07 -2.7084021e-06 -8.6206046e-07 -0.006563698 0 9827300 -0.0065637023 -0.0065637023 -9.3304432e-07 7.3245627e-07 -2.6769921e-06 -8.545971e-07 -0.0065637023 0 9827400 -0.0065637066 -0.0065637066 -9.2346925e-07 7.2303601e-07 -2.6461464e-06 -8.4729734e-07 -0.0065637066 0 9827500 -0.0065637108 -0.0065637108 -9.1407367e-07 7.1378704e-07 -2.6158531e-06 -8.4015494e-07 -0.0065637108 0 9827600 -0.006563715 -0.006563715 -9.0485285e-07 7.0470611e-07 -2.5861007e-06 -8.3316392e-07 -0.006563715 0 9827700 -0.0065637192 -0.0065637192 -8.958022e-07 6.9578997e-07 -2.556878e-06 -8.263186e-07 -0.0065637192 0 9827800 -0.0065637233 -0.0065637233 -8.8691731e-07 6.8703545e-07 -2.5281739e-06 -8.1961355e-07 -0.0065637233 0 9827900 -0.0065637274 -0.0065637274 -8.781939e-07 6.7843941e-07 -2.4999775e-06 -8.1304359e-07 -0.0065637274 0 9828000 -0.0065637315 -0.0065637315 -8.6962781e-07 6.6999879e-07 -2.4722785e-06 -8.0660375e-07 -0.0065637315 0 9828100 -0.0065637355 -0.0065637355 -8.6121503e-07 6.6171055e-07 -2.4450663e-06 -8.0028931e-07 -0.0065637355 0 9828200 -0.0065637395 -0.0065637395 -8.5295167e-07 6.5357173e-07 -2.418331e-06 -7.9409576e-07 -0.0065637395 0 9828300 -0.0065637435 -0.0065637435 -8.4483398e-07 6.455794e-07 -2.3920626e-06 -7.8801877e-07 -0.0065637435 0 9828400 -0.0065637474 -0.0065637474 -8.3685829e-07 6.3773071e-07 -2.3662514e-06 -7.820542e-07 -0.0065637474 0 9828500 -0.0065637513 -0.0065637513 -8.290211e-07 6.3002281e-07 -2.340888e-06 -7.7619812e-07 -0.0065637513 0 9828600 -0.0065637551 -0.0065637551 -8.2131895e-07 6.2245298e-07 -2.3159631e-06 -7.7044675e-07 -0.0065637551 0 9828700 -0.006563759 -0.006563759 -8.1374855e-07 6.1501846e-07 -2.2914676e-06 -7.6479651e-07 -0.006563759 0 9828800 -0.0065637628 -0.0065637628 -8.0630669e-07 6.0771659e-07 -2.2673927e-06 -7.5924394e-07 -0.0065637628 0 9828900 -0.0065637665 -0.0065637665 -7.9899023e-07 6.0054476e-07 -2.2437297e-06 -7.5378572e-07 -0.0065637665 0 9828972 -0.0065637692 -0.0065637692 -7.9379835e-07 5.9546011e-07 -2.2269427e-06 -7.4991248e-07 -0.0065637692 0 Loop time of 43.714 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656300619301 -0.00656376920553 -0.00656376924288 Force two-norm initial, final = 4.5806e-05 6.11162e-06 Force max component initial, final = 4.36551e-05 1.39269e-06 Final line search alpha, max atom move = 1 1.39269e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0402 | 1.0402 | 1.0402 | 0.0 | 2.38 Output | 0.023903 | 0.023903 | 0.023903 | 0.0 | 0.05 Modify | 0.067901 | 0.067901 | 0.067901 | 0.0 | 0.16 Other | | 3.443 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9828972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9828972 -0.0065669333 -0.0065669333 -0.0043429127 -0.0015562676 0.002136979 -0.013609449 -0.0065669333 0 9829000 -0.0065669452 -0.0065669452 -7.9490179e-05 0.00013992871 0.00079719938 -0.0011755986 -0.0065669452 0 9829100 -0.0065669592 -0.0065669592 -2.5994328e-06 2.0879016e-06 -5.7522526e-06 -4.1339476e-06 -0.0065669592 0 9829200 -0.0065669728 -0.0065669728 -2.5374728e-06 2.6276015e-06 -6.7278206e-06 -3.5121994e-06 -0.0065669728 0 9829300 -0.0065669861 -0.0065669861 -2.477251e-06 2.5897442e-06 -6.6146962e-06 -3.4068009e-06 -0.0065669861 0 9829400 -0.006566999 -0.006566999 -2.4192586e-06 2.550187e-06 -6.501631e-06 -3.3063317e-06 -0.006566999 0 9829500 -0.0065670116 -0.0065670116 -2.3633984e-06 2.5110879e-06 -6.3909054e-06 -3.2103778e-06 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-0.0065675889 -0.0065675889 -6.8433229e-07 6.8253431e-07 -1.8454771e-06 -8.9005403e-07 -0.0065675889 0 9838700 -0.0065675927 -0.0065675927 -6.7886448e-07 6.7479547e-07 -1.8270941e-06 -8.8429481e-07 -0.0065675927 0 9838800 -0.0065675964 -0.0065675964 -6.7348305e-07 6.6719453e-07 -1.8090237e-06 -8.7861999e-07 -0.0065675964 0 9838900 -0.0065676001 -0.0065676001 -6.6818594e-07 6.5972867e-07 -1.7912594e-06 -8.7302711e-07 -0.0065676001 0 9838972 -0.0065676027 -0.0065676027 -6.6442309e-07 6.5443536e-07 -1.778655e-06 -8.6904963e-07 -0.0065676027 0 Loop time of 43.9735 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656693332223 -0.00656760266869 -0.00656760270521 Force two-norm initial, final = 3.8499e-05 6.04273e-06 Force max component initial, final = 3.59366e-05 1.33375e-06 Final line search alpha, max atom move = 1 1.33375e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.366 | 39.366 | 39.366 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1998 | 1.1998 | 1.1998 | 0.0 | 2.73 Output | 0.023981 | 0.023981 | 0.023981 | 0.0 | 0.05 Modify | 0.063936 | 0.063936 | 0.063936 | 0.0 | 0.15 Other | | 3.32 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9838972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9838972 -0.0065698642 -0.0065698642 -0.0030776319 -0.0026562553 0.0029407809 -0.0095174214 -0.0065698642 0 9839000 -0.0065698714 -0.0065698714 -5.5661307e-05 -0.00019613754 0.00084555594 -0.00081640232 -0.0065698714 0 9839100 -0.0065698808 -0.0065698808 -1.5993816e-06 6.6438763e-07 -2.6598602e-06 -2.8026721e-06 -0.0065698808 0 9839200 -0.0065698899 -0.0065698899 -1.5663613e-06 1.85183e-06 -4.1483967e-06 -2.4025172e-06 -0.0065698899 0 9839300 -0.0065698988 -0.0065698988 -1.5335433e-06 1.8251177e-06 -4.0809005e-06 -2.3448471e-06 -0.0065698988 0 9839400 -0.0065699075 -0.0065699075 -1.5019343e-06 1.7951318e-06 -4.0111628e-06 -2.2897718e-06 -0.0065699075 0 9839500 -0.006569916 -0.006569916 -1.4714824e-06 1.7656066e-06 -3.9429548e-06 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-0.0065702253 0 9845000 -0.0065702294 -0.0065702294 -6.9486002e-07 7.4822602e-07 -1.7704538e-06 -1.0623523e-06 -0.0065702294 0 9845100 -0.0065702335 -0.0065702335 -6.8855612e-07 7.3797042e-07 -1.7494301e-06 -1.0542087e-06 -0.0065702335 0 9845200 -0.0065702376 -0.0065702376 -6.8237767e-07 7.2791459e-07 -1.7288113e-06 -1.0462363e-06 -0.0065702376 0 9845300 -0.0065702417 -0.0065702417 -6.7632081e-07 7.1805442e-07 -1.7085881e-06 -1.0384287e-06 -0.0065702417 0 9845400 -0.0065702457 -0.0065702457 -6.7038185e-07 7.0838589e-07 -1.6887517e-06 -1.0307797e-06 -0.0065702457 0 9845500 -0.0065702497 -0.0065702497 -6.6455724e-07 6.9890503e-07 -1.6692934e-06 -1.0232833e-06 -0.0065702497 0 9845600 -0.0065702536 -0.0065702536 -6.5884355e-07 6.8960799e-07 -1.6502047e-06 -1.015934e-06 -0.0065702536 0 9845700 -0.0065702576 -0.0065702576 -6.5323749e-07 6.8049092e-07 -1.6314772e-06 -1.0087262e-06 -0.0065702576 0 9845800 -0.0065702615 -0.0065702615 -6.477359e-07 6.7155011e-07 -1.6131028e-06 -1.0016549e-06 -0.0065702615 0 9845900 -0.0065702653 -0.0065702653 -6.4233572e-07 6.6278186e-07 -1.5950738e-06 -9.9471525e-07 -0.0065702653 0 9846000 -0.0065702692 -0.0065702692 -6.3703403e-07 6.5418258e-07 -1.5773822e-06 -9.8790246e-07 -0.0065702692 0 9846100 -0.006570273 -0.006570273 -6.3182801e-07 6.4574874e-07 -1.5600207e-06 -9.8121211e-07 -0.006570273 0 9846200 -0.0065702768 -0.0065702768 -6.2671492e-07 6.3747687e-07 -1.5429817e-06 -9.7463992e-07 -0.0065702768 0 9846300 -0.0065702805 -0.0065702805 -6.2169215e-07 6.2936356e-07 -1.5262582e-06 -9.6818183e-07 -0.0065702805 0 9846400 -0.0065702842 -0.0065702842 -6.1675717e-07 6.2140551e-07 -1.5098431e-06 -9.6183393e-07 -0.0065702842 0 9846500 -0.006570288 -0.006570288 -6.1190756e-07 6.135994e-07 -1.4937296e-06 -9.5559252e-07 -0.006570288 0 9846600 -0.0065702916 -0.0065702916 -6.0714097e-07 6.0594206e-07 -1.4779109e-06 -9.4945405e-07 -0.0065702916 0 9846700 -0.0065702953 -0.0065702953 -6.0245512e-07 5.9843034e-07 -1.4623806e-06 -9.4341511e-07 -0.0065702953 0 9846800 -0.0065702989 -0.0065702989 -5.9784785e-07 5.9106117e-07 -1.4471322e-06 -9.3747247e-07 -0.0065702989 0 9846900 -0.0065703025 -0.0065703025 -5.9331703e-07 5.8383154e-07 -1.4321596e-06 -9.3162301e-07 -0.0065703025 0 9847000 -0.0065703061 -0.0065703061 -5.8886065e-07 5.7673848e-07 -1.4174567e-06 -9.2586377e-07 -0.0065703061 0 9847100 -0.0065703097 -0.0065703097 -5.8447674e-07 5.697791e-07 -1.4030174e-06 -9.201919e-07 -0.0065703097 0 9847200 -0.0065703132 -0.0065703132 -5.8016342e-07 5.6295056e-07 -1.3888361e-06 -9.146047e-07 -0.0065703132 0 9847300 -0.0065703167 -0.0065703167 -5.7591884e-07 5.562501e-07 -1.3749071e-06 -9.0909955e-07 -0.0065703167 0 9847400 -0.0065703202 -0.0065703202 -5.7174124e-07 5.4967499e-07 -1.3612248e-06 -9.0367397e-07 -0.0065703202 0 9847500 -0.0065703237 -0.0065703237 -5.6762892e-07 5.4322257e-07 -1.3477838e-06 -8.9832557e-07 -0.0065703237 0 9847600 -0.0065703271 -0.0065703271 -5.6358024e-07 5.3689024e-07 -1.3345789e-06 -8.9305207e-07 -0.0065703271 0 9847700 -0.0065703306 -0.0065703306 -5.5959359e-07 5.3067544e-07 -1.3216049e-06 -8.8785128e-07 -0.0065703306 0 9847800 -0.006570334 -0.006570334 -5.5566743e-07 5.2457566e-07 -1.3088568e-06 -8.8272111e-07 -0.006570334 0 9847900 -0.0065703373 -0.0065703373 -5.5180028e-07 5.1858847e-07 -1.2963298e-06 -8.7765953e-07 -0.0065703373 0 9848000 -0.0065703407 -0.0065703407 -5.479907e-07 5.1271147e-07 -1.2840189e-06 -8.7266464e-07 -0.0065703407 0 9848100 -0.006570344 -0.006570344 -5.4423729e-07 5.0694232e-07 -1.2719196e-06 -8.6773456e-07 -0.006570344 0 9848200 -0.0065703474 -0.0065703474 -5.405387e-07 5.0127871e-07 -1.2600273e-06 -8.6286755e-07 -0.0065703474 0 9848300 -0.0065703507 -0.0065703507 -5.3689363e-07 4.9571843e-07 -1.2483374e-06 -8.5806189e-07 -0.0065703507 0 9848400 -0.006570354 -0.006570354 -5.333008e-07 4.9025927e-07 -1.2368457e-06 -8.5331594e-07 -0.006570354 0 9848500 -0.0065703572 -0.0065703572 -5.2975901e-07 4.8489906e-07 -1.2255479e-06 -8.4862815e-07 -0.0065703572 0 9848600 -0.0065703605 -0.0065703605 -5.2626706e-07 4.7963571e-07 -1.2144399e-06 -8.4399699e-07 -0.0065703605 0 9848700 -0.0065703637 -0.0065703637 -5.228238e-07 4.7446718e-07 -1.2035175e-06 -8.3942105e-07 -0.0065703637 0 9848800 -0.0065703669 -0.0065703669 -5.1942812e-07 4.6939144e-07 -1.1927769e-06 -8.348989e-07 -0.0065703669 0 9848900 -0.0065703701 -0.0065703701 -5.1607894e-07 4.6440652e-07 -1.1822141e-06 -8.3042922e-07 -0.0065703701 0 9848972 -0.0065703724 -0.0065703724 -5.1369575e-07 4.6087254e-07 -1.1747169e-06 -8.2724283e-07 -0.0065703724 0 Loop time of 44.0137 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656986415885 -0.00657037233503 -0.0065703723667 Force two-norm initial, final = 2.89013e-05 5.62752e-06 Force max component initial, final = 2.51224e-05 1.17878e-06 Final line search alpha, max atom move = 1 1.17878e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.736 | 39.736 | 39.736 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99968 | 0.99968 | 0.99968 | 0.0 | 2.27 Output | 0.044188 | 0.044188 | 0.044188 | 0.0 | 0.10 Modify | 0.092385 | 0.092385 | 0.092385 | 0.0 | 0.21 Other | | 3.141 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9848972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9848972 -0.0065712691 -0.0065712691 -0.0011977307 -0.003448576 0.0039136719 -0.004058288 -0.0065712691 0 9849000 -0.0065712727 -0.0065712727 -2.166749e-05 -0.00055535074 0.00084680256 -0.00035645429 -0.0065712727 0 9849100 -0.0065712775 -0.0065712775 -7.9179053e-07 -1.2500317e-06 2.543925e-07 -1.3797324e-06 -0.0065712775 0 9849200 -0.0065712823 -0.0065712823 -7.8161113e-07 5.912779e-07 -1.7047042e-06 -1.2314071e-06 -0.0065712823 0 9849300 -0.0065712869 -0.0065712869 -7.7042488e-07 5.8581731e-07 -1.6826685e-06 -1.2144234e-06 -0.0065712869 0 9849400 -0.0065712915 -0.0065712915 -7.596018e-07 5.752735e-07 -1.656001e-06 -1.1980779e-06 -0.0065712915 0 9849500 -0.0065712961 -0.0065712961 -7.4912952e-07 5.6492073e-07 -1.6299386e-06 -1.1823707e-06 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-0.0065715843 -0.0065715843 -3.68902e-07 1.4734246e-07 -5.9824839e-07 -6.5580005e-07 -0.0065715843 0 9858700 -0.0065715867 -0.0065715867 -3.6708535e-07 1.4578368e-07 -5.9396778e-07 -6.5307194e-07 -0.0065715867 0 9858800 -0.0065715891 -0.0065715891 -3.6528792e-07 1.4425369e-07 -5.8975239e-07 -6.5036507e-07 -0.0065715891 0 9858900 -0.0065715915 -0.0065715915 -3.6350937e-07 1.4275185e-07 -5.8560087e-07 -6.4767908e-07 -0.0065715915 0 9858972 -0.0065715932 -0.0065715932 -3.6224029e-07 1.4168759e-07 -5.8265055e-07 -6.4575791e-07 -0.0065715932 0 Loop time of 43.7894 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065712690627 -0.00657159321443 -0.00657159323815 Force two-norm initial, final = 1.87817e-05 4.87024e-06 Force max component initial, final = 1.07097e-05 9.37894e-07 Final line search alpha, max atom move = 1 9.37894e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.808 | 39.808 | 39.808 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8488 | 0.8488 | 0.8488 | 0.0 | 1.94 Output | 0.060582 | 0.060582 | 0.060582 | 0.0 | 0.14 Modify | 0.031228 | 0.031228 | 0.031228 | 0.0 | 0.07 Other | | 3.041 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9858972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9858972 -0.0065715147 -0.0065715147 6.6640311e-05 -0.0045129505 0.0043833758 0.00032949565 -0.0065715147 0 9859000 -0.0065715177 -0.0065715177 8.9921255e-07 -0.00087160218 0.00083873947 3.5560356e-05 -0.0065715177 0 9859100 -0.0065715201 -0.0065715201 -3.4643322e-07 -2.517187e-06 2.0751703e-06 -5.9728291e-07 -0.0065715201 0 9859200 -0.0065715224 -0.0065715224 -3.4650411e-07 -1.2702494e-07 -2.8252296e-07 -6.2996442e-07 -0.0065715224 0 9859300 -0.0065715247 -0.0065715247 -3.4504052e-07 -1.1989491e-07 -2.8785459e-07 -6.2737208e-07 -0.0065715247 0 9859400 -0.006571527 -0.006571527 -3.4358344e-07 -1.1938785e-07 -2.866272e-07 -6.2473528e-07 -0.006571527 0 9859500 -0.0065715293 -0.0065715293 -3.4213704e-07 -1.189027e-07 -2.8538887e-07 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9865800 -0.0065716564 -0.0065716564 -2.6841624e-07 -9.4016168e-08 -2.2128918e-07 -4.8994338e-07 -0.0065716564 0 9865900 -0.0065716581 -0.0065716581 -2.6746952e-07 -9.3694281e-08 -2.2046806e-07 -4.8824622e-07 -0.0065716581 0 9866000 -0.0065716599 -0.0065716599 -2.6652843e-07 -9.3374237e-08 -2.1965218e-07 -4.8655889e-07 -0.0065716599 0 9866100 -0.0065716617 -0.0065716617 -2.6559295e-07 -9.3056033e-08 -2.188415e-07 -4.8488131e-07 -0.0065716617 0 9866200 -0.0065716635 -0.0065716635 -2.6466302e-07 -9.2739659e-08 -2.1803597e-07 -4.8321342e-07 -0.0065716635 0 9866300 -0.0065716653 -0.0065716653 -2.6373859e-07 -9.2425099e-08 -2.1723557e-07 -4.815551e-07 -0.0065716653 0 9866400 -0.006571667 -0.006571667 -2.6281961e-07 -9.2112329e-08 -2.1644023e-07 -4.7990627e-07 -0.006571667 0 9866500 -0.0065716688 -0.0065716688 -2.6190604e-07 -9.1801342e-08 -2.1564994e-07 -4.7826683e-07 -0.0065716688 0 9866600 -0.0065716705 -0.0065716705 -2.6099783e-07 -9.149212e-08 -2.1486464e-07 -4.7663672e-07 -0.0065716705 0 9866700 -0.0065716723 -0.0065716723 -2.6009492e-07 -9.1184652e-08 -2.1408428e-07 -4.7501585e-07 -0.0065716723 0 9866800 -0.006571674 -0.006571674 -2.591973e-07 -9.0878923e-08 -2.1330885e-07 -4.7340413e-07 -0.006571674 0 9866900 -0.0065716757 -0.0065716757 -2.5830489e-07 -9.0574907e-08 -2.1253829e-07 -4.7180146e-07 -0.0065716757 0 9867000 -0.0065716775 -0.0065716775 -2.5741765e-07 -9.0272604e-08 -2.1177257e-07 -4.7020779e-07 -0.0065716775 0 9867100 -0.0065716792 -0.0065716792 -2.5653556e-07 -8.9971992e-08 -2.1101165e-07 -4.6862303e-07 -0.0065716792 0 9867200 -0.0065716809 -0.0065716809 -2.5565854e-07 -8.9673059e-08 -2.1025547e-07 -4.6704709e-07 -0.0065716809 0 9867300 -0.0065716826 -0.0065716826 -2.5478657e-07 -8.937579e-08 -2.0950402e-07 -4.654799e-07 -0.0065716826 0 9867400 -0.0065716843 -0.0065716843 -2.5391961e-07 -8.9080178e-08 -2.0875724e-07 -4.639214e-07 -0.0065716843 0 9867500 -0.006571686 -0.006571686 -2.5305761e-07 -8.8786205e-08 -2.0801511e-07 -4.623715e-07 -0.006571686 0 9867600 -0.0065716877 -0.0065716877 -2.5220052e-07 -8.8493851e-08 -2.0727758e-07 -4.6083011e-07 -0.0065716877 0 9867700 -0.0065716894 -0.0065716894 -2.513483e-07 -8.8203102e-08 -2.0654461e-07 -4.5929719e-07 -0.0065716894 0 9867800 -0.0065716911 -0.0065716911 -2.5050092e-07 -8.7913959e-08 -2.0581618e-07 -4.5777263e-07 -0.0065716911 0 9867900 -0.0065716927 -0.0065716927 -2.4965834e-07 -8.7626395e-08 -2.0509223e-07 -4.562564e-07 -0.0065716927 0 9868000 -0.0065716944 -0.0065716944 -2.4882051e-07 -8.7340411e-08 -2.0437273e-07 -4.547484e-07 -0.0065716944 0 9868100 -0.0065716961 -0.0065716961 -2.479874e-07 -8.7055981e-08 -2.0365765e-07 -4.5324856e-07 -0.0065716961 0 9868200 -0.0065716977 -0.0065716977 -2.4715896e-07 -8.6773106e-08 -2.0294695e-07 -4.5175683e-07 -0.0065716977 0 9868300 -0.0065716994 -0.0065716994 -2.4633516e-07 -8.6491756e-08 -2.022406e-07 -4.5027314e-07 -0.0065716994 0 9868400 -0.006571701 -0.006571701 -2.4551596e-07 -8.6211932e-08 -2.0153855e-07 -4.4879739e-07 -0.006571701 0 9868500 -0.0065717027 -0.0065717027 -2.4470132e-07 -8.5933617e-08 -2.0084077e-07 -4.4732956e-07 -0.0065717027 0 9868600 -0.0065717043 -0.0065717043 -2.438912e-07 -8.5656804e-08 -2.0014723e-07 -4.4586956e-07 -0.0065717043 0 9868700 -0.0065717059 -0.0065717059 -2.4308557e-07 -8.5381473e-08 -1.9945789e-07 -4.4441734e-07 -0.0065717059 0 9868800 -0.0065717076 -0.0065717076 -2.4228438e-07 -8.5107611e-08 -1.9877273e-07 -4.4297281e-07 -0.0065717076 0 9868900 -0.0065717092 -0.0065717092 -2.4148762e-07 -8.4835235e-08 -1.980917e-07 -4.4153594e-07 -0.0065717092 0 9868972 -0.0065717104 -0.0065717104 -2.4091665e-07 -8.4639995e-08 -1.9760388e-07 -4.4050608e-07 -0.0065717104 0 Loop time of 43.8249 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657151474272 -0.0065717103374 -0.00657171035355 Force two-norm initial, final = 1.73083e-05 4.01904e-06 Force max component initial, final = 1.19082e-05 7.66253e-07 Final line search alpha, max atom move = 1 7.66253e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93756 | 0.93756 | 0.93756 | 0.0 | 2.14 Output | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 0.01 Modify | 0.027168 | 0.027168 | 0.027168 | 0.0 | 0.06 Other | | 3.283 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9868972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9868972 -0.0065704507 -0.0065704507 0.0016568801 -0.0047314256 0.0049635682 0.0047384977 -0.0065704507 0 9869000 -0.0065704549 -0.0065704549 2.8825373e-05 -0.0010862383 0.00078006757 0.00039264682 -0.0065704549 0 9869100 -0.006570457 -0.006570457 -1.5421763e-07 -2.2618309e-06 2.418212e-06 -6.1903401e-07 -0.006570457 0 9869200 -0.0065704589 -0.0065704589 -1.5386134e-07 4.1484785e-07 -1.1035083e-07 -7.6608105e-07 -0.0065704589 0 9869300 -0.0065704608 -0.0065704608 -1.5227347e-07 4.0661104e-07 -1.1512324e-07 -7.4830822e-07 -0.0065704608 0 9869400 -0.0065704627 -0.0065704627 -1.5083791e-07 3.9147884e-07 -1.1269758e-07 -7.3129498e-07 -0.0065704627 0 9869500 -0.0065704645 -0.0065704645 -1.4954634e-07 3.7675444e-07 -1.1035596e-07 -7.1503749e-07 -0.0065704645 0 9869600 -0.0065704663 -0.0065704663 -1.4838763e-07 3.6244659e-07 -1.0811357e-07 -6.9949592e-07 -0.0065704663 0 9869700 -0.0065704681 -0.0065704681 -1.4735148e-07 3.4854388e-07 -1.0596545e-07 -6.8463285e-07 -0.0065704681 0 9869800 -0.0065704698 -0.0065704698 -1.4642822e-07 3.3503511e-07 -1.039068e-07 -6.7041297e-07 -0.0065704698 0 9869900 -0.0065704715 -0.0065704715 -1.456089e-07 3.2190942e-07 -1.0193313e-07 -6.56803e-07 -0.0065704715 0 9870000 -0.0065704732 -0.0065704732 -1.4488516e-07 3.0915616e-07 -1.0004018e-07 -6.4377147e-07 -0.0065704732 0 9870100 -0.0065704748 -0.0065704748 -1.4424923e-07 2.96765e-07 -9.8223917e-08 -6.3128877e-07 -0.0065704748 0 9870200 -0.0065704764 -0.0065704764 -1.4369387e-07 2.8472585e-07 -9.6480548e-08 -6.1932692e-07 -0.0065704764 0 9870300 -0.006570478 -0.006570478 -1.4321235e-07 2.730289e-07 -9.4806483e-08 -6.0785947e-07 -0.006570478 0 9870400 -0.0065704796 -0.0065704796 -1.4279842e-07 2.6166457e-07 -9.3198331e-08 -5.968615e-07 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-0.0065705679 0 9877700 -0.0065705689 -0.0065705689 -1.4383063e-07 -7.7931678e-08 -4.9149723e-08 -3.044105e-07 -0.0065705689 0 9877800 -0.00657057 -0.00657057 -1.4371768e-07 -7.9235575e-08 -4.8929156e-08 -3.0298831e-07 -0.00657057 0 9877900 -0.006570571 -0.006570571 -1.4360051e-07 -8.0500441e-08 -4.8712109e-08 -3.0158897e-07 -0.006570571 0 9878000 -0.006570572 -0.006570572 -1.434792e-07 -8.1727336e-08 -4.8498471e-08 -3.0021179e-07 -0.006570572 0 9878100 -0.0065705731 -0.0065705731 -1.4335387e-07 -8.29173e-08 -4.8288156e-08 -2.9885616e-07 -0.0065705731 0 9878200 -0.0065705741 -0.0065705741 -1.4322461e-07 -8.4071343e-08 -4.8081052e-08 -2.9752144e-07 -0.0065705741 0 9878300 -0.0065705751 -0.0065705751 -1.4309152e-07 -8.5190458e-08 -4.7877083e-08 -2.9620701e-07 -0.0065705751 0 9878400 -0.0065705762 -0.0065705762 -1.429547e-07 -8.6275595e-08 -4.7676161e-08 -2.9491233e-07 -0.0065705762 0 9878500 -0.0065705772 -0.0065705772 -1.4281424e-07 -8.7327689e-08 -4.7478192e-08 -2.9363683e-07 -0.0065705772 0 9878600 -0.0065705782 -0.0065705782 -1.4267023e-07 -8.8347636e-08 -4.72831e-08 -2.9237996e-07 -0.0065705782 0 9878700 -0.0065705792 -0.0065705792 -1.4252278e-07 -8.9336318e-08 -4.7090807e-08 -2.9114123e-07 -0.0065705792 0 9878800 -0.0065705802 -0.0065705802 -1.4237198e-07 -9.0294576e-08 -4.690123e-08 -2.8992012e-07 -0.0065705802 0 9878900 -0.0065705813 -0.0065705813 -1.422179e-07 -9.1223249e-08 -4.6714301e-08 -2.8871614e-07 -0.0065705813 0 9878972 -0.006570582 -0.006570582 -1.4210499e-07 -9.1874022e-08 -4.6581313e-08 -2.8785964e-07 -0.006570582 0 Loop time of 43.8403 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657045070004 -0.00657058197815 -0.00657058198824 Force two-norm initial, final = 2.24475e-05 3.17782e-06 Force max component initial, final = 1.3097e-05 5.97728e-07 Final line search alpha, max atom move = 1 5.97728e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1667 | 1.1667 | 1.1667 | 0.0 | 2.66 Output | 0.019791 | 0.019791 | 0.019791 | 0.0 | 0.05 Modify | 0.027227 | 0.027227 | 0.027227 | 0.0 | 0.06 Other | | 3.108 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9878972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878972 -0.0065688139 -0.0065688139 0.0023112104 -0.0054648533 0.0047487581 0.0076497265 -0.0065688139 0 9879000 -0.0065688201 -0.0065688201 4.0353869e-05 -0.0012502764 0.00070830377 0.00066303421 -0.0065688201 0 9879100 -0.0065688231 -0.0065688231 -6.1018695e-08 -7.6711993e-07 1.7602713e-06 -1.1762074e-06 -0.0065688231 0 9879200 -0.0065688258 -0.0065688258 -5.6615585e-08 2.0472441e-06 -8.3882682e-07 -1.3782641e-06 -0.0065688258 0 9879300 -0.0065688284 -0.0065688284 -5.1648468e-08 1.9957267e-06 -8.2090688e-07 -1.3297652e-06 -0.0065688284 0 9879400 -0.0065688309 -0.0065688309 -4.7176423e-08 1.9382083e-06 -7.9611163e-07 -1.2836259e-06 -0.0065688309 0 9879500 -0.0065688333 -0.0065688333 -4.3164497e-08 1.8823728e-06 -7.7217378e-07 -1.2396925e-06 -0.0065688333 0 9879600 -0.0065688357 -0.0065688357 -3.9578063e-08 1.8281891e-06 -7.4907927e-07 -1.197844e-06 -0.0065688357 0 9879700 -0.0065688379 -0.0065688379 -3.6384902e-08 1.7756059e-06 -7.2679357e-07 -1.157967e-06 -0.0065688379 0 9879800 -0.0065688401 -0.0065688401 -3.3555007e-08 1.7245736e-06 -7.0528371e-07 -1.1199549e-06 -0.0065688401 0 9879900 -0.0065688421 -0.0065688421 -3.1060481e-08 1.6750441e-06 -6.845183e-07 -1.0837072e-06 -0.0065688421 0 9880000 -0.0065688441 -0.0065688441 -2.8875345e-08 1.6269708e-06 -6.644674e-07 -1.0491295e-06 -0.0065688441 0 9880100 -0.0065688461 -0.0065688461 -2.6975457e-08 1.5803088e-06 -6.4510246e-07 -1.0161327e-06 -0.0065688461 0 9880200 -0.006568848 -0.006568848 -2.5338355e-08 1.5350142e-06 -6.2639624e-07 -9.8463305e-07 -0.006568848 0 9880300 -0.0065688498 -0.0065688498 -2.3943151e-08 1.4910449e-06 -6.0832275e-07 -9.5455163e-07 -0.0065688498 0 9880400 -0.0065688516 -0.0065688516 -2.2770413e-08 1.44836e-06 -5.9085718e-07 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-2.3043701e-07 -0.0065689271 0 9888600 -0.0065689277 -0.0065689277 -6.572066e-08 1.0924091e-07 -7.7943977e-08 -2.2845891e-07 -0.0065689277 0 9888700 -0.0065689284 -0.0065689284 -6.6026242e-08 1.0473188e-07 -7.6286004e-08 -2.2652461e-07 -0.0065689284 0 9888800 -0.006568929 -0.006568929 -6.6322934e-08 1.0033103e-07 -7.4667031e-08 -2.246328e-07 -0.006568929 0 9888900 -0.0065689297 -0.0065689297 -6.661089e-08 9.6035468e-08 -7.3085972e-08 -2.2278217e-07 -0.0065689297 0 9888972 -0.0065689301 -0.0065689301 -6.6812942e-08 9.3006268e-08 -7.1970535e-08 -2.2147456e-07 -0.0065689301 0 Loop time of 43.913 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656881387618 -0.00656893011693 -0.0065689301233 Force two-norm initial, final = 2.83198e-05 2.52268e-06 Force max component initial, final = 2.01865e-05 4.7497e-07 Final line search alpha, max atom move = 1 4.7497e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.108 | 39.108 | 39.108 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94696 | 0.94696 | 0.94696 | 0.0 | 2.16 Output | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.05 Modify | 0.051725 | 0.051725 | 0.051725 | 0.0 | 0.12 Other | | 3.783 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9888972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9888972 -0.0065669213 -0.0065669213 0.0026421449 -0.0055301924 0.0047896062 0.0086670209 -0.0065669213 0 9889000 -0.0065669285 -0.0065669285 4.624156e-05 -0.0012857778 0.00068386619 0.00074063626 -0.0065669285 0 9889100 -0.0065669323 -0.0065669323 4.5639293e-08 1.2056596e-06 7.8453535e-07 -1.8532771e-06 -0.0065669323 0 9889200 -0.0065669358 -0.0065669358 5.2032918e-08 3.9888054e-06 -1.8107383e-06 -2.0219684e-06 -0.0065669358 0 9889300 -0.0065669392 -0.0065669392 5.8206988e-08 3.8840514e-06 -1.7639919e-06 -1.9454385e-06 -0.0065669392 0 9889400 -0.0065669423 -0.0065669423 6.3655605e-08 3.7749471e-06 -1.7112176e-06 -1.8727627e-06 -0.0065669423 0 9889500 -0.0065669454 -0.0065669454 6.8435657e-08 3.6692031e-06 -1.6602906e-06 -1.8036055e-06 -0.0065669454 0 9889600 -0.0065669483 -0.0065669483 7.2600338e-08 3.5667285e-06 -1.6111567e-06 -1.7377707e-06 -0.0065669483 0 9889700 -0.0065669511 -0.0065669511 7.6198976e-08 3.4674142e-06 -1.5637428e-06 -1.6750745e-06 -0.0065669511 0 9889800 -0.0065669537 -0.0065669537 7.9277368e-08 3.371155e-06 -1.5179787e-06 -1.6153441e-06 -0.0065669537 0 9889900 -0.0065669563 -0.0065669563 8.1877952e-08 3.2778494e-06 -1.4737981e-06 -1.5584175e-06 -0.0065669563 0 9890000 -0.0065669587 -0.0065669587 8.404013e-08 3.1873996e-06 -1.4311373e-06 -1.5041419e-06 -0.0065669587 0 9890100 -0.006566961 -0.006566961 8.5800412e-08 3.099711e-06 -1.3899356e-06 -1.4523741e-06 -0.006566961 0 9890200 -0.0065669633 -0.0065669633 8.7192638e-08 3.0146925e-06 -1.3501354e-06 -1.4029791e-06 -0.0065669633 0 9890300 -0.0065669654 -0.0065669654 8.8248183e-08 2.9322561e-06 -1.3116815e-06 -1.3558301e-06 -0.0065669654 0 9890400 -0.0065669675 -0.0065669675 8.8996113e-08 2.8523169e-06 -1.274521e-06 -1.3108076e-06 -0.0065669675 0 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-0.0065670379 -1.0971233e-08 3.7152224e-07 -1.7886168e-07 -2.2557427e-07 -0.0065670379 0 9898800 -0.0065670383 -0.0065670383 -1.1614051e-08 3.6329114e-07 -1.7537405e-07 -2.2275924e-07 -0.0065670383 0 9898900 -0.0065670388 -0.0065670388 -1.2242512e-08 3.5524821e-07 -1.7196639e-07 -2.2000936e-07 -0.0065670388 0 9898972 -0.0065670391 -0.0065670391 -1.2686288e-08 3.4957099e-07 -1.6956116e-07 -2.1806869e-07 -0.0065670391 0 Loop time of 43.9199 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656692128153 -0.00656703911486 -0.00656703911935 Force two-norm initial, final = 3.05743e-05 2.11765e-06 Force max component initial, final = 2.2874e-05 3.86775e-07 Final line search alpha, max atom move = 1 3.86775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.749 | 39.749 | 39.749 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0202 | 1.0202 | 1.0202 | 0.0 | 2.32 Output | 0.0034869 | 0.0034869 | 0.0034869 | 0.0 | 0.01 Modify | 0.010956 | 0.010956 | 0.010956 | 0.0 | 0.02 Other | | 3.136 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9898972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9898972 -0.0065647828 -0.0065647828 0.0030407226 -0.0042253857 0.0039073685 0.0094401851 -0.0065647828 0 9899000 -0.0065647894 -0.0065647894 5.3537778e-05 -0.001082002 0.00045466915 0.00078794616 -0.0065647894 0 9899100 -0.0065647934 -0.0065647934 1.7973918e-07 3.3570625e-06 -5.7680072e-07 -2.2410442e-06 -0.0065647934 0 9899200 -0.0065647972 -0.0065647972 1.8450562e-07 5.4877585e-06 -2.5247418e-06 -2.4094998e-06 -0.0065647972 0 9899300 -0.0065648007 -0.0065648007 1.8839554e-07 5.3409946e-06 -2.4562519e-06 -2.3195561e-06 -0.0065648007 0 9899400 -0.0065648041 -0.0065648041 1.9158231e-07 5.1929823e-06 -2.3841812e-06 -2.2340542e-06 -0.0065648041 0 9899500 -0.0065648074 -0.0065648074 1.9412788e-07 5.0496523e-06 -2.3146393e-06 -2.1526294e-06 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-0.0065648991 2.9472124e-08 6.2466293e-07 -2.8413598e-07 -2.5211058e-07 -0.0065648991 0 9908800 -0.0065648995 -0.0065648995 2.8572008e-08 6.1350381e-07 -2.7925403e-07 -2.4853375e-07 -0.0065648995 0 9908900 -0.0065648999 -0.0065648999 2.7691063e-08 6.0259223e-07 -2.7448097e-07 -2.4503807e-07 -0.0065648999 0 9908972 -0.0065649001 -0.0065649001 2.7068405e-08 5.9488541e-07 -2.7111011e-07 -2.4257008e-07 -0.0065649001 0 Loop time of 43.7152 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656478275697 -0.0065649001191 -0.00656490012275 Force two-norm initial, final = 2.989e-05 1.9109e-06 Force max component initial, final = 2.49184e-05 3.10543e-07 Final line search alpha, max atom move = 1 3.10543e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.766 | 39.766 | 39.766 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82834 | 0.82834 | 0.82834 | 0.0 | 1.89 Output | 0.0034611 | 0.0034611 | 0.0034611 | 0.0 | 0.01 Modify | 0.071968 | 0.071968 | 0.071968 | 0.0 | 0.16 Other | | 3.046 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9908972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9908972 -0.0065631157 -0.0065631157 0.0024023607 -0.0038255708 0.0031214157 0.0079112371 -0.0065631157 0 9909000 -0.0065631206 -0.0065631206 4.2499468e-05 -0.0009248833 0.00038232339 0.00067005832 -0.0065631206 0 9909100 -0.006563124 -0.006563124 3.0525637e-07 4.102486e-06 -1.0201989e-06 -2.166518e-06 -0.006563124 0 9909200 -0.0065631271 -0.0065631271 3.053554e-07 5.8766513e-06 -2.6713876e-06 -2.2891974e-06 -0.0065631271 0 9909300 -0.00656313 -0.00656313 3.0440055e-07 5.7200299e-06 -2.5994992e-06 -2.207329e-06 -0.00656313 0 9909400 -0.0065631329 -0.0065631329 3.0300199e-07 5.5633907e-06 -2.524963e-06 -2.1294217e-06 -0.0065631329 0 9909500 -0.0065631356 -0.0065631356 3.0120763e-07 5.4117451e-06 -2.4530063e-06 -2.0551159e-06 -0.0065631356 0 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-5.771451e-07 -0.0065631936 0 9914200 -0.0065631942 -0.0065631942 1.3014282e-07 1.7158108e-06 -7.6043089e-07 -5.6495145e-07 -0.0065631942 0 9914300 -0.0065631948 -0.0065631948 1.2738054e-07 1.6796868e-06 -7.4441522e-07 -5.5313e-07 -0.0065631948 0 9914400 -0.0065631954 -0.0065631954 1.2467629e-07 1.6445332e-06 -7.2883782e-07 -5.416665e-07 -0.0065631954 0 9914500 -0.006563196 -0.006563196 1.2202928e-07 1.6103199e-06 -7.1368473e-07 -5.3054738e-07 -0.006563196 0 9914600 -0.0065631965 -0.0065631965 1.1943869e-07 1.5770182e-06 -6.9894243e-07 -5.1975969e-07 -0.0065631965 0 9914700 -0.0065631971 -0.0065631971 1.1690367e-07 1.5446e-06 -6.8459793e-07 -5.0929104e-07 -0.0065631971 0 9914800 -0.0065631976 -0.0065631976 1.1442335e-07 1.5130383e-06 -6.7063865e-07 -4.9912959e-07 -0.0065631976 0 9914900 -0.0065631982 -0.0065631982 1.1199684e-07 1.482307e-06 -6.570525e-07 -4.8926401e-07 -0.0065631982 0 9915000 -0.0065631987 -0.0065631987 1.0962323e-07 1.4523809e-06 -6.4382775e-07 -4.7968349e-07 -0.0065631987 0 9915100 -0.0065631992 -0.0065631992 1.0730157e-07 1.4232355e-06 -6.3095315e-07 -4.7037768e-07 -0.0065631992 0 9915200 -0.0065631997 -0.0065631997 1.0503094e-07 1.3948473e-06 -6.184178e-07 -4.6133667e-07 -0.0065631997 0 9915300 -0.0065632002 -0.0065632002 1.028104e-07 1.3671934e-06 -6.0621118e-07 -4.5255098e-07 -0.0065632002 0 9915400 -0.0065632007 -0.0065632007 1.0063898e-07 1.3402516e-06 -5.9432315e-07 -4.4401154e-07 -0.0065632007 0 9915500 -0.0065632012 -0.0065632012 9.8515741e-08 1.3140007e-06 -5.8274388e-07 -4.3570964e-07 -0.0065632012 0 9915600 -0.0065632016 -0.0065632016 9.6439713e-08 1.28842e-06 -5.7146394e-07 -4.2763696e-07 -0.0065632016 0 9915700 -0.0065632021 -0.0065632021 9.4409961e-08 1.2634896e-06 -5.6047415e-07 -4.1978552e-07 -0.0065632021 0 9915800 -0.0065632026 -0.0065632026 9.2425523e-08 1.2391899e-06 -5.497657e-07 -4.1214767e-07 -0.0065632026 0 9915900 -0.006563203 -0.006563203 9.0485447e-08 1.2155025e-06 -5.3933006e-07 -4.0471609e-07 -0.006563203 0 9916000 -0.0065632035 -0.0065632035 8.8588813e-08 1.1924091e-06 -5.2915896e-07 -3.974837e-07 -0.0065632035 0 9916100 -0.0065632039 -0.0065632039 8.6734675e-08 1.1698923e-06 -5.1924446e-07 -3.9044378e-07 -0.0065632039 0 9916200 -0.0065632043 -0.0065632043 8.4922121e-08 1.147935e-06 -5.0957883e-07 -3.8358985e-07 -0.0065632043 0 9916300 -0.0065632048 -0.0065632048 8.3150226e-08 1.126521e-06 -5.0015466e-07 -3.7691568e-07 -0.0065632048 0 9916400 -0.0065632052 -0.0065632052 8.141809e-08 1.1056343e-06 -4.9096474e-07 -3.7041532e-07 -0.0065632052 0 9916500 -0.0065632056 -0.0065632056 7.9724828e-08 1.0852596e-06 -4.8200212e-07 -3.6408299e-07 -0.0065632056 0 9916600 -0.006563206 -0.006563206 7.8069551e-08 1.065382e-06 -4.7326008e-07 -3.5791323e-07 -0.006563206 0 9916700 -0.0065632064 -0.0065632064 7.6451409e-08 1.045987e-06 -4.6473209e-07 -3.5190072e-07 -0.0065632064 0 9916800 -0.0065632068 -0.0065632068 7.4869539e-08 1.0270609e-06 -4.5641189e-07 -3.4604036e-07 -0.0065632068 0 9916900 -0.0065632072 -0.0065632072 7.3323094e-08 1.00859e-06 -4.482934e-07 -3.4032728e-07 -0.0065632072 0 9917000 -0.0065632076 -0.0065632076 7.1811262e-08 9.9056127e-07 -4.4037073e-07 -3.3475676e-07 -0.0065632076 0 9917100 -0.006563208 -0.006563208 7.0333216e-08 9.7296211e-07 -4.3263819e-07 -3.2932428e-07 -0.006563208 0 9917200 -0.0065632084 -0.0065632084 6.888818e-08 9.5578025e-07 -4.2509026e-07 -3.2402546e-07 -0.0065632084 0 9917300 -0.0065632087 -0.0065632087 6.7475356e-08 9.3900383e-07 -4.1772164e-07 -3.1885613e-07 -0.0065632087 0 9917400 -0.0065632091 -0.0065632091 6.6093986e-08 9.2262135e-07 -4.1052715e-07 -3.1381225e-07 -0.0065632091 0 9917500 -0.0065632095 -0.0065632095 6.4743313e-08 9.0662168e-07 -4.0350182e-07 -3.0888992e-07 -0.0065632095 0 9917600 -0.0065632098 -0.0065632098 6.3422593e-08 8.9099402e-07 -3.9664082e-07 -3.0408542e-07 -0.0065632098 0 9917700 -0.0065632102 -0.0065632102 6.2131119e-08 8.7572796e-07 -3.8993946e-07 -2.9939513e-07 -0.0065632102 0 9917800 -0.0065632105 -0.0065632105 6.086817e-08 8.6081334e-07 -3.8339324e-07 -2.9481559e-07 -0.0065632105 0 9917900 -0.0065632109 -0.0065632109 5.9633064e-08 8.4624038e-07 -3.7699777e-07 -2.9034342e-07 -0.0065632109 0 9918000 -0.0065632112 -0.0065632112 5.8425118e-08 8.3199958e-07 -3.707488e-07 -2.8597543e-07 -0.0065632112 0 9918100 -0.0065632116 -0.0065632116 5.7243673e-08 8.1808172e-07 -3.6464223e-07 -2.8170848e-07 -0.0065632116 0 9918200 -0.0065632119 -0.0065632119 5.6088087e-08 8.044779e-07 -3.5867407e-07 -2.7753956e-07 -0.0065632119 0 9918300 -0.0065632122 -0.0065632122 5.4957716e-08 7.9117947e-07 -3.528405e-07 -2.7346582e-07 -0.0065632122 0 9918400 -0.0065632126 -0.0065632126 5.3851948e-08 7.7817802e-07 -3.4713776e-07 -2.6948441e-07 -0.0065632126 0 9918500 -0.0065632129 -0.0065632129 5.2770172e-08 7.6546545e-07 -3.4156225e-07 -2.6559268e-07 -0.0065632129 0 9918600 -0.0065632132 -0.0065632132 5.1711805e-08 7.5303389e-07 -3.3611046e-07 -2.6178801e-07 -0.0065632132 0 9918700 -0.0065632135 -0.0065632135 5.0676263e-08 7.4087569e-07 -3.3077902e-07 -2.5806789e-07 -0.0065632135 0 9918800 -0.0065632138 -0.0065632138 4.966299e-08 7.2898347e-07 -3.2556461e-07 -2.5442988e-07 -0.0065632138 0 9918900 -0.0065632142 -0.0065632142 4.8671441e-08 7.1735003e-07 -3.2046406e-07 -2.5087165e-07 -0.0065632142 0 9918972 -0.0065632144 -0.0065632144 4.797066e-08 7.0913028e-07 -3.1686044e-07 -2.4835786e-07 -0.0065632144 0 Loop time of 47.0929 on 1 procs for 10000 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065631157118 -0.00656321437179 -0.00656321437488 Force two-norm initial, final = 2.53143e-05 1.75624e-06 Force max component initial, final = 2.08865e-05 2.90424e-07 Final line search alpha, max atom move = 1 2.90424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.505 | 42.505 | 42.505 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2284 | 1.2284 | 1.2284 | 0.0 | 2.61 Output | 0.064629 | 0.064629 | 0.064629 | 0.0 | 0.14 Modify | 0.047686 | 0.047686 | 0.047686 | 0.0 | 0.10 Other | | 3.247 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9918972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9918972 -0.0065616193 -0.0065616193 0.0021948603 -0.0026122533 0.0023979854 0.0067988486 -0.0065616193 0 9919000 -0.0065616225 -0.0065616225 3.9019988e-05 -0.0006903519 0.00024459799 0.00056281387 -0.0065616225 0 9919100 -0.0065616249 -0.0065616249 3.678567e-07 4.1559891e-06 -1.2625643e-06 -1.7898547e-06 -0.0065616249 0 9919200 -0.0065616271 -0.0065616271 3.6385165e-07 5.4029226e-06 -2.4108381e-06 -1.9005296e-06 -0.0065616271 0 9919300 -0.0065616293 -0.0065616293 3.5898649e-07 5.2616877e-06 -2.3475228e-06 -1.8372054e-06 -0.0065616293 0 9919400 -0.0065616313 -0.0065616313 3.5396197e-07 5.1213473e-06 -2.2826751e-06 -1.7767864e-06 -0.0065616313 0 9919500 -0.0065616333 -0.0065616333 3.4880612e-07 4.9854434e-06 -2.2200106e-06 -1.7190144e-06 -0.0065616333 0 9919600 -0.0065616351 -0.0065616351 3.4354175e-07 4.8538315e-06 -2.1594554e-06 -1.6637508e-06 -0.0065616351 0 9919700 -0.0065616369 -0.0065616369 3.3818962e-07 4.7263623e-06 -2.100928e-06 -1.6108654e-06 -0.0065616369 0 9919800 -0.0065616387 -0.0065616387 3.3276866e-07 4.6028924e-06 -2.0443505e-06 -1.5602359e-06 -0.0065616387 0 9919900 -0.0065616403 -0.0065616403 3.2729605e-07 4.4832835e-06 -1.9896484e-06 -1.5117469e-06 -0.0065616403 0 9920000 -0.0065616419 -0.0065616419 3.2178741e-07 4.3674023e-06 -1.9367504e-06 -1.4652897e-06 -0.0065616419 0 9920100 -0.0065616434 -0.0065616434 3.1625688e-07 4.2551208e-06 -1.8855882e-06 -1.420762e-06 -0.0065616434 0 9920200 -0.0065616449 -0.0065616449 3.1071729e-07 4.1463155e-06 -1.8360966e-06 -1.3780671e-06 -0.0065616449 0 9920300 -0.0065616463 -0.0065616463 3.0518018e-07 4.0408676e-06 -1.788213e-06 -1.3371141e-06 -0.0065616463 0 9920400 -0.0065616477 -0.0065616477 2.9965598e-07 3.9386625e-06 -1.7418776e-06 -1.297817e-06 -0.0065616477 0 9920500 -0.006561649 -0.006561649 2.9415408e-07 3.83959e-06 -1.697033e-06 -1.2600947e-06 -0.006561649 0 9920600 -0.0065616503 -0.0065616503 2.8868287e-07 3.7435437e-06 -1.6536243e-06 -1.2238708e-06 -0.0065616503 0 9920700 -0.0065616515 -0.0065616515 2.8324989e-07 3.6504214e-06 -1.6115988e-06 -1.1890729e-06 -0.0065616515 0 9920800 -0.0065616527 -0.0065616527 2.7786181e-07 3.5601242e-06 -1.5709059e-06 -1.1556328e-06 -0.0065616527 0 9920900 -0.0065616538 -0.0065616538 2.725246e-07 3.4725571e-06 -1.5314974e-06 -1.123486e-06 -0.0065616538 0 9921000 -0.0065616549 -0.0065616549 2.6724353e-07 3.3876286e-06 -1.4933266e-06 -1.0925714e-06 -0.0065616549 0 9921100 -0.006561656 -0.006561656 2.6202322e-07 3.3052501e-06 -1.4563491e-06 -1.0628313e-06 -0.006561656 0 9921200 -0.006561657 -0.006561657 2.5686773e-07 3.2253366e-06 -1.4205221e-06 -1.0342113e-06 -0.006561657 0 9921300 -0.006561658 -0.006561658 2.5178058e-07 3.147806e-06 -1.3858047e-06 -1.0066596e-06 -0.006561658 0 9921400 -0.006561659 -0.006561659 2.4676481e-07 3.072579e-06 -1.3521573e-06 -9.8012732e-07 -0.006561659 0 9921500 -0.00656166 -0.00656166 2.4182302e-07 2.9995794e-06 -1.3195421e-06 -9.5456824e-07 -0.00656166 0 9921600 -0.0065616609 -0.0065616609 2.3695738e-07 2.9287336e-06 -1.287923e-06 -9.2993849e-07 -0.0065616609 0 9921700 -0.0065616618 -0.0065616618 2.3216972e-07 2.8599704e-06 -1.2572648e-06 -9.0619648e-07 -0.0065616618 0 9921800 -0.0065616626 -0.0065616626 2.2746151e-07 2.7932216e-06 -1.2275342e-06 -8.8330283e-07 -0.0065616626 0 9921900 -0.0065616635 -0.0065616635 2.2283395e-07 2.7284208e-06 -1.1986988e-06 -8.6122017e-07 -0.0065616635 0 9922000 -0.0065616643 -0.0065616643 2.1828789e-07 2.6655046e-06 -1.1707278e-06 -8.3991307e-07 -0.0065616643 0 9922100 -0.0065616651 -0.0065616651 2.13824e-07 2.6044112e-06 -1.1435913e-06 -8.1934787e-07 -0.0065616651 0 9922200 -0.0065616658 -0.0065616658 2.094427e-07 2.5450815e-06 -1.1172608e-06 -7.9949264e-07 -0.0065616658 0 9922300 -0.0065616666 -0.0065616666 2.0514417e-07 2.4874582e-06 -1.0917086e-06 -7.8031707e-07 -0.0065616666 0 9922400 -0.0065616673 -0.0065616673 2.0092843e-07 2.4314859e-06 -1.0669083e-06 -7.6179234e-07 -0.0065616673 0 9922500 -0.0065616681 -0.0065616681 1.9679533e-07 2.3771115e-06 -1.0428344e-06 -7.4389107e-07 -0.0065616681 0 9922600 -0.0065616688 -0.0065616688 1.9274456e-07 2.3242833e-06 -1.0194624e-06 -7.2658726e-07 -0.0065616688 0 9922700 -0.0065616694 -0.0065616694 1.8877567e-07 2.2729518e-06 -9.9676869e-07 -7.0985612e-07 -0.0065616694 0 9922800 -0.0065616701 -0.0065616701 1.848881e-07 2.223069e-06 -9.7473055e-07 -6.9367413e-07 -0.0065616701 0 9922900 -0.0065616708 -0.0065616708 1.8108116e-07 2.1745885e-06 -9.5332611e-07 -6.7801888e-07 -0.0065616708 0 9923000 -0.0065616714 -0.0065616714 1.773541e-07 2.1274656e-06 -9.3253432e-07 -6.6286903e-07 -0.0065616714 0 9923100 -0.006561672 -0.006561672 1.7370604e-07 2.0816573e-06 -9.1233487e-07 -6.4820426e-07 -0.006561672 0 9923200 -0.0065616726 -0.0065616726 1.7013606e-07 2.0371217e-06 -8.9270824e-07 -6.3400525e-07 -0.0065616726 0 9923300 -0.0065616732 -0.0065616732 1.6664315e-07 1.9938186e-06 -8.7363563e-07 -6.2025351e-07 -0.0065616732 0 9923400 -0.0065616738 -0.0065616738 1.6322625e-07 1.9517091e-06 -8.5509888e-07 -6.069315e-07 -0.0065616738 0 9923500 -0.0065616744 -0.0065616744 1.5988426e-07 1.9107557e-06 -8.3708052e-07 -5.9402244e-07 -0.0065616744 0 9923600 -0.0065616749 -0.0065616749 1.5661602e-07 1.8709221e-06 -8.1956372e-07 -5.8151035e-07 -0.0065616749 0 9923700 -0.0065616755 -0.0065616755 1.5342036e-07 1.8321733e-06 -8.0253223e-07 -5.6937994e-07 -0.0065616755 0 9923800 -0.006561676 -0.006561676 1.5029606e-07 1.7944753e-06 -7.859704e-07 -5.5761668e-07 -0.006561676 0 9923900 -0.0065616765 -0.0065616765 1.4724187e-07 1.7577954e-06 -7.6986315e-07 -5.4620664e-07 -0.0065616765 0 9924000 -0.0065616771 -0.0065616771 1.4425654e-07 1.722102e-06 -7.5419591e-07 -5.3513653e-07 -0.0065616771 0 9924100 -0.0065616776 -0.0065616776 1.4133878e-07 1.6873647e-06 -7.3895465e-07 -5.2439368e-07 -0.0065616776 0 9924200 -0.0065616781 -0.0065616781 1.3848734e-07 1.6535538e-06 -7.2412583e-07 -5.1396593e-07 -0.0065616781 0 9924300 -0.0065616786 -0.0065616786 1.357009e-07 1.6206407e-06 -7.0969638e-07 -5.0384168e-07 -0.0065616786 0 9924400 -0.006561679 -0.006561679 1.3297816e-07 1.5885981e-06 -6.956537e-07 -4.9400987e-07 -0.006561679 0 9924500 -0.0065616795 -0.0065616795 1.3031785e-07 1.557399e-06 -6.8198564e-07 -4.8445986e-07 -0.0065616795 0 9924600 -0.00656168 -0.00656168 1.2771866e-07 1.5270179e-06 -6.6868043e-07 -4.751815e-07 -0.00656168 0 9924700 -0.0065616804 -0.0065616804 1.251793e-07 1.4974297e-06 -6.5572678e-07 -4.6616506e-07 -0.0065616804 0 9924800 -0.0065616809 -0.0065616809 1.2269851e-07 1.4686105e-06 -6.4311372e-07 -4.5740122e-07 -0.0065616809 0 9924900 -0.0065616813 -0.0065616813 1.2027498e-07 1.4405367e-06 -6.308307e-07 -4.4888109e-07 -0.0065616813 0 9925000 -0.0065616818 -0.0065616818 1.1790749e-07 1.4131861e-06 -6.1886751e-07 -4.4059609e-07 -0.0065616818 0 9925100 -0.0065616822 -0.0065616822 1.1559476e-07 1.3865367e-06 -6.0721432e-07 -4.3253808e-07 -0.0065616822 0 9925200 -0.0065616826 -0.0065616826 1.1333558e-07 1.3605675e-06 -5.9586161e-07 -4.2469916e-07 -0.0065616826 0 9925300 -0.006561683 -0.006561683 1.111287e-07 1.3352581e-06 -5.848002e-07 -4.1707183e-07 -0.006561683 0 9925400 -0.0065616834 -0.0065616834 1.0897293e-07 1.3105889e-06 -5.7402122e-07 -4.0964886e-07 -0.0065616834 0 9925500 -0.0065616838 -0.0065616838 1.0686709e-07 1.2865407e-06 -5.6351607e-07 -4.0242332e-07 -0.0065616838 0 9925600 -0.0065616842 -0.0065616842 1.0481e-07 1.263095e-06 -5.532765e-07 -3.9538855e-07 -0.0065616842 0 9925700 -0.0065616846 -0.0065616846 1.0280051e-07 1.2402342e-06 -5.4329447e-07 -3.8853818e-07 -0.0065616846 0 9925800 -0.006561685 -0.006561685 1.008375e-07 1.2179408e-06 -5.3356225e-07 -3.8186607e-07 -0.006561685 0 9925900 -0.0065616854 -0.0065616854 9.8919844e-08 1.1961982e-06 -5.2407237e-07 -3.7536632e-07 -0.0065616854 0 9926000 -0.0065616858 -0.0065616858 9.7046451e-08 1.1749903e-06 -5.1481761e-07 -3.690333e-07 -0.0065616858 0 9926100 -0.0065616861 -0.0065616861 9.521625e-08 1.1543013e-06 -5.0579096e-07 -3.6286155e-07 -0.0065616861 0 9926200 -0.0065616865 -0.0065616865 9.3428183e-08 1.1341161e-06 -4.9698567e-07 -3.5684586e-07 -0.0065616865 0 9926300 -0.0065616868 -0.0065616868 9.1681227e-08 1.1144201e-06 -4.883952e-07 -3.5098118e-07 -0.0065616868 0 9926400 -0.0065616872 -0.0065616872 8.9974366e-08 1.095199e-06 -4.8001324e-07 -3.452627e-07 -0.0065616872 0 9926500 -0.0065616876 -0.0065616876 8.830662e-08 1.0764393e-06 -4.7183366e-07 -3.3968575e-07 -0.0065616876 0 9926600 -0.0065616879 -0.0065616879 8.6677006e-08 1.0581274e-06 -4.6385057e-07 -3.3424586e-07 -0.0065616879 0 9926700 -0.0065616882 -0.0065616882 8.5084576e-08 1.0402507e-06 -4.5605825e-07 -3.2893873e-07 -0.0065616882 0 9926800 -0.0065616886 -0.0065616886 8.3528416e-08 1.0227966e-06 -4.4845114e-07 -3.237602e-07 -0.0065616886 0 9926900 -0.0065616889 -0.0065616889 8.2007606e-08 1.005753e-06 -4.410239e-07 -3.187063e-07 -0.0065616889 0 9927000 -0.0065616892 -0.0065616892 8.0521271e-08 9.8910834e-07 -4.3377137e-07 -3.1377316e-07 -0.0065616892 0 9927100 -0.0065616896 -0.0065616896 7.9068527e-08 9.7285117e-07 -4.2668851e-07 -3.0895709e-07 -0.0065616896 0 9927200 -0.0065616899 -0.0065616899 7.7648542e-08 9.5697061e-07 -4.1977047e-07 -3.0425451e-07 -0.0065616899 0 9927300 -0.0065616902 -0.0065616902 7.6260483e-08 9.41456e-07 -4.1301256e-07 -2.9966199e-07 -0.0065616902 0 9927400 -0.0065616905 -0.0065616905 7.4903545e-08 9.2629709e-07 -4.0641024e-07 -2.9517621e-07 -0.0065616905 0 9927500 -0.0065616908 -0.0065616908 7.3576942e-08 9.114839e-07 -3.999591e-07 -2.9079398e-07 -0.0065616908 0 9927600 -0.0065616911 -0.0065616911 7.2279891e-08 8.9700676e-07 -3.9365488e-07 -2.865122e-07 -0.0065616911 0 9927700 -0.0065616914 -0.0065616914 7.1011662e-08 8.8285635e-07 -3.8749346e-07 -2.823279e-07 -0.0065616914 0 9927800 -0.0065616917 -0.0065616917 6.9771517e-08 8.6902359e-07 -3.8147083e-07 -2.7823822e-07 -0.0065616917 0 9927900 -0.006561692 -0.006561692 6.8558732e-08 8.5549971e-07 -3.7558313e-07 -2.7424038e-07 -0.006561692 0 9928000 -0.0065616923 -0.0065616923 6.7372618e-08 8.4227618e-07 -3.6982662e-07 -2.7033171e-07 -0.0065616923 0 9928100 -0.0065616926 -0.0065616926 6.6212502e-08 8.2934479e-07 -3.6419766e-07 -2.6650963e-07 -0.0065616926 0 9928200 -0.0065616929 -0.0065616929 6.5077711e-08 8.166975e-07 -3.5869272e-07 -2.6277165e-07 -0.0065616929 0 9928300 -0.0065616932 -0.0065616932 6.3967615e-08 8.0432661e-07 -3.5330841e-07 -2.5911536e-07 -0.0065616932 0 9928400 -0.0065616934 -0.0065616934 6.2881574e-08 7.9222459e-07 -3.4804142e-07 -2.5553844e-07 -0.0065616934 0 9928500 -0.0065616937 -0.0065616937 6.1818987e-08 7.8038415e-07 -3.4288856e-07 -2.5203863e-07 -0.0065616937 0 9928600 -0.006561694 -0.006561694 6.0779239e-08 7.6879823e-07 -3.3784672e-07 -2.4861379e-07 -0.006561694 0 9928700 -0.0065616943 -0.0065616943 5.9761766e-08 7.5746e-07 -3.3291291e-07 -2.4526179e-07 -0.0065616943 0 9928800 -0.0065616945 -0.0065616945 5.8765999e-08 7.4636282e-07 -3.280842e-07 -2.4198062e-07 -0.0065616945 0 9928900 -0.0065616948 -0.0065616948 5.7791382e-08 7.3550024e-07 -3.2335777e-07 -2.3876832e-07 -0.0065616948 0 9928972 -0.006561695 -0.006561695 5.7102458e-08 7.2782095e-07 -3.2001654e-07 -2.3649704e-07 -0.006561695 0 Loop time of 44.7403 on 1 procs for 10000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656161927986 -0.00656169498583 -0.00656169498845 Force two-norm initial, final = 2.08483e-05 1.61917e-06 Force max component initial, final = 1.79525e-05 3.03413e-07 Final line search alpha, max atom move = 1 3.03413e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.548 | 40.548 | 40.548 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0842 | 1.0842 | 1.0842 | 0.0 | 2.42 Output | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.05 Modify | 0.031269 | 0.031269 | 0.031269 | 0.0 | 0.07 Other | | 3.053 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9928972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9928972 -0.00656062 -0.00656062 0.0014924376 -0.001702755 0.0015617475 0.0046183204 -0.00656062 0 9929000 -0.0065606216 -0.0065606216 2.6658551e-05 -0.00045432894 0.00015257406 0.00038173052 -0.0065606216 0 9929100 -0.0065606229 -0.0065606229 3.3989163e-07 3.2593403e-06 -1.0372343e-06 -1.2024311e-06 -0.0065606229 0 9929200 -0.0065606241 -0.0065606241 3.3403485e-07 4.0595324e-06 -1.7758862e-06 -1.2815417e-06 -0.0065606241 0 9929300 -0.0065606253 -0.0065606253 3.2761923e-07 3.9573897e-06 -1.7314842e-06 -1.2430478e-06 -0.0065606253 0 9929400 -0.0065606264 -0.0065606264 3.2125452e-07 3.8560866e-06 -1.6861314e-06 -1.2061917e-06 -0.0065606264 0 9929500 -0.0065606275 -0.0065606275 3.1495059e-07 3.7579145e-06 -1.6422415e-06 -1.1708212e-06 -0.0065606275 0 9929600 -0.0065606286 -0.0065606286 3.0871397e-07 3.6627733e-06 -1.5997678e-06 -1.1368636e-06 -0.0065606286 0 9929700 -0.0065606296 -0.0065606296 3.0255039e-07 3.5705602e-06 -1.5586583e-06 -1.1042507e-06 -0.0065606296 0 9929800 -0.0065606306 -0.0065606306 2.9646489e-07 3.4811757e-06 -1.5188632e-06 -1.0729179e-06 -0.0065606306 0 9929900 -0.0065606315 -0.0065606315 2.9046181e-07 3.3945244e-06 -1.4803347e-06 -1.0428043e-06 -0.0065606315 0 9930000 -0.0065606325 -0.0065606325 2.8454491e-07 3.310514e-06 -1.443027e-06 -1.0138523e-06 -0.0065606325 0 9930100 -0.0065606333 -0.0065606333 2.7871738e-07 3.2290557e-06 -1.4068962e-06 -9.8600735e-07 -0.0065606333 0 9930200 -0.0065606342 -0.0065606342 2.7298192e-07 3.1500638e-06 -1.3719e-06 -9.59218e-07 -0.0065606342 0 9930300 -0.006560635 -0.006560635 2.6734077e-07 3.0734556e-06 -1.3379979e-06 -9.3343543e-07 -0.006560635 0 9930400 -0.0065606358 -0.0065606358 2.6179573e-07 2.9991516e-06 -1.3051509e-06 -9.0861351e-07 -0.0065606358 0 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1.4527574e-07 1.6047768e-06 -6.9484541e-07 -4.7410418e-07 -0.0065606515 0 9933300 -0.0065606519 -0.0065606519 1.423443e-07 1.5726673e-06 -6.8091598e-07 -4.6471842e-07 -0.0065606519 0 9933400 -0.0065606523 -0.0065606523 1.3948285e-07 1.5414213e-06 -6.6736584e-07 -4.5560689e-07 -0.0065606523 0 9933500 -0.0065606527 -0.0065606527 1.3668984e-07 1.5110121e-06 -6.5418298e-07 -4.4675958e-07 -0.0065606527 0 9933600 -0.006560653 -0.006560653 1.3396372e-07 1.4814138e-06 -6.4135576e-07 -4.3816691e-07 -0.006560653 0 9933700 -0.0065606534 -0.0065606534 1.3130294e-07 1.4526015e-06 -6.2887301e-07 -4.2981971e-07 -0.0065606534 0 9933800 -0.0065606538 -0.0065606538 1.2870601e-07 1.424551e-06 -6.1672386e-07 -4.2170916e-07 -0.0065606538 0 9933900 -0.0065606541 -0.0065606541 1.2617141e-07 1.397239e-06 -6.048979e-07 -4.138269e-07 -0.0065606541 0 9934000 -0.0065606545 -0.0065606545 1.2369767e-07 1.3706429e-06 -5.9338503e-07 -4.0616484e-07 -0.0065606545 0 9934100 -0.0065606548 -0.0065606548 1.2128335e-07 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-4.9348991e-07 -3.4010305e-07 -0.0065606578 0 9935100 -0.0065606581 -0.0065606581 1.0010481e-07 1.1195773e-06 -4.8484602e-07 -3.3441683e-07 -0.0065606581 0 9935200 -0.0065606584 -0.0065606584 9.8254949e-08 1.100059e-06 -4.7641789e-07 -3.2887623e-07 -0.0065606584 0 9935300 -0.0065606587 -0.0065606587 9.6448974e-08 1.0810225e-06 -4.6819909e-07 -3.2347653e-07 -0.0065606587 0 9935400 -0.006560659 -0.006560659 9.4685753e-08 1.0624538e-06 -4.6018337e-07 -3.1821316e-07 -0.006560659 0 9935500 -0.0065606593 -0.0065606593 9.2964189e-08 1.044339e-06 -4.523647e-07 -3.1308175e-07 -0.0065606593 0 9935600 -0.0065606596 -0.0065606596 9.1283207e-08 1.026665e-06 -4.4473725e-07 -3.0807809e-07 -0.0065606596 0 9935700 -0.0065606598 -0.0065606598 8.9641754e-08 1.0094188e-06 -4.3729538e-07 -3.0319812e-07 -0.0065606598 0 9935800 -0.0065606601 -0.0065606601 8.8038805e-08 9.9258796e-07 -4.3003363e-07 -2.9843792e-07 -0.0065606601 0 9935900 -0.0065606604 -0.0065606604 8.6473367e-08 9.7616056e-07 -4.2294671e-07 -2.9379375e-07 -0.0065606604 0 9936000 -0.0065606607 -0.0065606607 8.4944454e-08 9.6012488e-07 -4.1602954e-07 -2.8926198e-07 -0.0065606607 0 9936100 -0.0065606609 -0.0065606609 8.3451121e-08 9.4446966e-07 -4.0927716e-07 -2.8483913e-07 -0.0065606609 0 9936200 -0.0065606612 -0.0065606612 8.1992437e-08 9.2918395e-07 -4.0268479e-07 -2.8052185e-07 -0.0065606612 0 9936300 -0.0065606615 -0.0065606615 8.0567491e-08 9.1425717e-07 -3.9624781e-07 -2.7630689e-07 -0.0065606615 0 9936400 -0.0065606617 -0.0065606617 7.9175411e-08 8.9967911e-07 -3.8996174e-07 -2.7219113e-07 -0.0065606617 0 9936500 -0.006560662 -0.006560662 7.7815329e-08 8.8543981e-07 -3.8382226e-07 -2.6817156e-07 -0.006560662 0 9936600 -0.0065606622 -0.0065606622 7.6486408e-08 8.7152969e-07 -3.7782517e-07 -2.642453e-07 -0.0065606622 0 9936700 -0.0065606625 -0.0065606625 7.5187835e-08 8.5793943e-07 -3.7196639e-07 -2.6040954e-07 -0.0065606625 0 9936800 -0.0065606627 -0.0065606627 7.3918805e-08 8.4466001e-07 -3.6624202e-07 -2.5666158e-07 -0.0065606627 0 9936900 -0.006560663 -0.006560663 7.2678554e-08 8.3168271e-07 -3.6064824e-07 -2.5299881e-07 -0.006560663 0 9937000 -0.0065606632 -0.0065606632 7.1466319e-08 8.1899906e-07 -3.5518135e-07 -2.4941875e-07 -0.0065606632 0 9937100 -0.0065606635 -0.0065606635 7.0281376e-08 8.0660088e-07 -3.4983781e-07 -2.4591894e-07 -0.0065606635 0 9937200 -0.0065606637 -0.0065606637 6.9122995e-08 7.944802e-07 -3.4461415e-07 -2.4249707e-07 -0.0065606637 0 9937300 -0.0065606639 -0.0065606639 6.7990493e-08 7.8262935e-07 -3.3950702e-07 -2.3915085e-07 -0.0065606639 0 9937400 -0.0065606642 -0.0065606642 6.6883185e-08 7.7104087e-07 -3.3451319e-07 -2.3587813e-07 -0.0065606642 0 9937500 -0.0065606644 -0.0065606644 6.5800423e-08 7.5970752e-07 -3.296295e-07 -2.3267676e-07 -0.0065606644 0 9937600 -0.0065606646 -0.0065606646 6.4741542e-08 7.4862231e-07 -3.2485293e-07 -2.2954476e-07 -0.0065606646 0 9937700 -0.0065606648 -0.0065606648 6.3705936e-08 7.3777845e-07 -3.2018052e-07 -2.2648013e-07 -0.0065606648 0 9937800 -0.0065606651 -0.0065606651 6.2692998e-08 7.2716936e-07 -3.1560942e-07 -2.2348095e-07 -0.0065606651 0 9937900 -0.0065606653 -0.0065606653 6.1702123e-08 7.1678865e-07 -3.1113685e-07 -2.2054543e-07 -0.0065606653 0 9938000 -0.0065606655 -0.0065606655 6.0732745e-08 7.0663015e-07 -3.0676015e-07 -2.1767176e-07 -0.0065606655 0 9938100 -0.0065606657 -0.0065606657 5.9784301e-08 6.9668784e-07 -3.024767e-07 -2.1485824e-07 -0.0065606657 0 9938200 -0.0065606659 -0.0065606659 5.8856268e-08 6.8695596e-07 -2.9828398e-07 -2.1210318e-07 -0.0065606659 0 9938300 -0.0065606662 -0.0065606662 5.7948074e-08 6.7742881e-07 -2.9417957e-07 -2.0940502e-07 -0.0065606662 0 9938400 -0.0065606664 -0.0065606664 5.7059244e-08 6.6810097e-07 -2.9016108e-07 -2.0676217e-07 -0.0065606664 0 9938500 -0.0065606666 -0.0065606666 5.6189256e-08 6.5896712e-07 -2.8622622e-07 -2.0417313e-07 -0.0065606666 0 9938600 -0.0065606668 -0.0065606668 5.533763e-08 6.5002212e-07 -2.8237277e-07 -2.0163646e-07 -0.0065606668 0 9938700 -0.006560667 -0.006560667 5.4503883e-08 6.4126098e-07 -2.7859858e-07 -1.9915075e-07 -0.006560667 0 9938800 -0.0065606672 -0.0065606672 5.3687567e-08 6.3267887e-07 -2.7490154e-07 -1.9671462e-07 -0.0065606672 0 9938900 -0.0065606674 -0.0065606674 5.2888243e-08 6.242711e-07 -2.7127962e-07 -1.9432675e-07 -0.0065606674 0 9938972 -0.0065606675 -0.0065606675 5.2322986e-08 6.1832288e-07 -2.6871725e-07 -1.9263667e-07 -0.0065606675 0 Loop time of 44.1098 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656062004683 -0.00656066754121 -0.0065606675432 Force two-norm initial, final = 1.41229e-05 1.41275e-06 Force max component initial, final = 1.21965e-05 2.67159e-07 Final line search alpha, max atom move = 1 2.67159e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.692 | 39.692 | 39.692 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98605 | 0.98605 | 0.98605 | 0.0 | 2.24 Output | 0.0035069 | 0.0035069 | 0.0035069 | 0.0 | 0.01 Modify | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.07 Other | | 3.397 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9938972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9938972 -0.0065599502 -0.0065599502 0.0010253995 -0.00038065536 0.0007219449 0.002734909 -0.0065599502 0 9939000 -0.0065599506 -0.0065599506 1.8383692e-05 -0.00017890941 1.9824272e-05 0.00021423622 -0.0065599506 0 9939100 -0.0065599512 -0.0065599512 2.2449112e-07 2.0633071e-06 -7.8767462e-07 -6.0215906e-07 -0.0065599512 0 9939200 -0.0065599517 -0.0065599517 2.1979821e-07 2.3160179e-06 -9.9532677e-07 -6.6129651e-07 -0.0065599517 0 9939300 -0.0065599522 -0.0065599522 2.1503259e-07 2.2623119e-06 -9.7241913e-07 -6.44795e-07 -0.0065599522 0 9939400 -0.0065599526 -0.0065599526 2.1037134e-07 2.2094443e-06 -9.4945287e-07 -6.2887746e-07 -0.0065599526 0 9939500 -0.0065599531 -0.0065599531 2.0581416e-07 2.1581334e-06 -9.2717804e-07 -6.1351291e-07 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7.4348962e-07 -3.1880577e-07 -2.1674025e-07 -0.0065599688 0 9945100 -0.006559969 -0.006559969 6.8154274e-08 7.3204222e-07 -3.1391953e-07 -2.1365987e-07 -0.006559969 0 9945200 -0.0065599692 -0.0065599692 6.7020851e-08 7.2085938e-07 -3.0914656e-07 -2.1065026e-07 -0.0065599692 0 9945300 -0.0065599694 -0.0065599694 6.5913555e-08 7.0993359e-07 -3.0448362e-07 -2.0770931e-07 -0.0065599694 0 9945400 -0.0065599696 -0.0065599696 6.4831678e-08 6.992576e-07 -2.9992758e-07 -2.0483499e-07 -0.0065599696 0 9945500 -0.0065599698 -0.0065599698 6.3774541e-08 6.8882439e-07 -2.9547541e-07 -2.0202535e-07 -0.0065599698 0 9945600 -0.00655997 -0.00655997 6.2741477e-08 6.7862711e-07 -2.9112418e-07 -1.992785e-07 -0.00655997 0 9945700 -0.0065599701 -0.0065599701 6.1731857e-08 6.6865919e-07 -2.8687104e-07 -1.9659258e-07 -0.0065599701 0 9945800 -0.0065599703 -0.0065599703 6.0745035e-08 6.5891421e-07 -2.8271324e-07 -1.9396587e-07 -0.0065599703 0 9945900 -0.0065599705 -0.0065599705 5.9780411e-08 6.4938599e-07 -2.7864812e-07 -1.9139664e-07 -0.0065599705 0 9946000 -0.0065599707 -0.0065599707 5.8837389e-08 6.4006851e-07 -2.7467308e-07 -1.8888326e-07 -0.0065599707 0 9946100 -0.0065599709 -0.0065599709 5.7915397e-08 6.3095594e-07 -2.7078562e-07 -1.8642414e-07 -0.0065599709 0 9946200 -0.006559971 -0.006559971 5.7013861e-08 6.2204264e-07 -2.6698334e-07 -1.8401772e-07 -0.006559971 0 9946300 -0.0065599712 -0.0065599712 5.6132264e-08 6.1332316e-07 -2.6326385e-07 -1.8166252e-07 -0.0065599712 0 9946400 -0.0065599714 -0.0065599714 5.5270052e-08 6.0479219e-07 -2.5962491e-07 -1.7935712e-07 -0.0065599714 0 9946500 -0.0065599715 -0.0065599715 5.442672e-08 5.9644457e-07 -2.5606429e-07 -1.7710012e-07 -0.0065599715 0 9946600 -0.0065599717 -0.0065599717 5.360177e-08 5.8827535e-07 -2.5257987e-07 -1.7489017e-07 -0.0065599717 0 9946700 -0.0065599719 -0.0065599719 5.2794709e-08 5.8027966e-07 -2.4916957e-07 -1.7272596e-07 -0.0065599719 0 9946800 -0.006559972 -0.006559972 5.200507e-08 5.7245286e-07 -2.4583137e-07 -1.7060628e-07 -0.006559972 0 9946900 -0.0065599722 -0.0065599722 5.1232395e-08 5.6479039e-07 -2.4256335e-07 -1.6852986e-07 -0.0065599722 0 9947000 -0.0065599724 -0.0065599724 5.0476239e-08 5.5728784e-07 -2.3936359e-07 -1.6649554e-07 -0.0065599724 0 9947100 -0.0065599725 -0.0065599725 4.9736164e-08 5.4994095e-07 -2.3623028e-07 -1.6450217e-07 -0.0065599725 0 9947200 -0.0065599727 -0.0065599727 4.901176e-08 5.4274558e-07 -2.3316164e-07 -1.6254867e-07 -0.0065599727 0 9947300 -0.0065599728 -0.0065599728 4.83026e-08 5.356977e-07 -2.3015594e-07 -1.6063396e-07 -0.0065599728 0 9947400 -0.006559973 -0.006559973 4.7608291e-08 5.2879341e-07 -2.2721153e-07 -1.58757e-07 -0.006559973 0 9947500 -0.0065599731 -0.0065599731 4.692846e-08 5.2202896e-07 -2.2432679e-07 -1.5691679e-07 -0.0065599731 0 9947600 -0.0065599733 -0.0065599733 4.626272e-08 5.1540065e-07 -2.2150013e-07 -1.5511237e-07 -0.0065599733 0 9947700 -0.0065599734 -0.0065599734 4.5610706e-08 5.0890495e-07 -2.1873005e-07 -1.5334279e-07 -0.0065599734 0 9947800 -0.0065599736 -0.0065599736 4.4972064e-08 5.025384e-07 -2.1601507e-07 -1.5160714e-07 -0.0065599736 0 9947900 -0.0065599737 -0.0065599737 4.4346454e-08 4.9629764e-07 -2.1335374e-07 -1.4990454e-07 -0.0065599737 0 9948000 -0.0065599739 -0.0065599739 4.3733543e-08 4.9017943e-07 -2.1074467e-07 -1.4823414e-07 -0.0065599739 0 9948100 -0.006559974 -0.006559974 4.3132991e-08 4.8418061e-07 -2.0818654e-07 -1.465951e-07 -0.006559974 0 9948200 -0.0065599742 -0.0065599742 4.2544489e-08 4.7829812e-07 -2.0567802e-07 -1.4498663e-07 -0.0065599742 0 9948300 -0.0065599743 -0.0065599743 4.1967743e-08 4.72529e-07 -2.0321783e-07 -1.4340794e-07 -0.0065599743 0 9948400 -0.0065599745 -0.0065599745 4.1402435e-08 4.6687036e-07 -2.0080477e-07 -1.4185829e-07 -0.0065599745 0 9948500 -0.0065599746 -0.0065599746 4.0848287e-08 4.6131939e-07 -1.9843761e-07 -1.4033692e-07 -0.0065599746 0 9948600 -0.0065599748 -0.0065599748 4.0305004e-08 4.5587339e-07 -1.9611522e-07 -1.3884316e-07 -0.0065599748 0 9948700 -0.0065599749 -0.0065599749 3.9772331e-08 4.5052971e-07 -1.9383644e-07 -1.3737628e-07 -0.0065599749 0 9948800 -0.006559975 -0.006559975 3.9249989e-08 4.452858e-07 -1.916002e-07 -1.3593564e-07 -0.006559975 0 9948900 -0.0065599752 -0.0065599752 3.8737712e-08 4.4013915e-07 -1.8940543e-07 -1.3452058e-07 -0.0065599752 0 9948972 -0.0065599753 -0.0065599753 3.8374972e-08 4.3649243e-07 -1.8785029e-07 -1.3351723e-07 -0.0065599753 0 Loop time of 44.0131 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655995017142 -0.0065599752736 -0.00655997527498 Force two-norm initial, final = 7.88773e-06 1.17261e-06 Force max component initial, final = 7.22332e-06 2.07063e-07 Final line search alpha, max atom move = 1 2.07063e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.542 | 39.542 | 39.542 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.04 | 1.04 | 1.04 | 0.0 | 2.36 Output | 0.019808 | 0.019808 | 0.019808 | 0.0 | 0.05 Modify | 0.010769 | 0.010769 | 0.010769 | 0.0 | 0.02 Other | | 3.401 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9948972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9948972 -0.0065600855 -0.0065600855 -0.0001488274 7.8138469e-05 -0.00010731363 -0.00041730703 -0.0065600855 0 9949000 -0.0065600856 -0.0065600856 -2.6260861e-06 3.0022453e-05 -4.3065601e-06 -3.3594151e-05 -0.0065600856 0 9949100 -0.0065600857 -0.0065600857 1.0969297e-08 2.5103292e-07 -1.2800297e-07 -9.0122063e-08 -0.0065600857 0 9949200 -0.0065600858 -0.0065600858 1.1157794e-08 2.0036413e-07 -8.8606484e-08 -7.8284262e-08 -0.0065600858 0 9949300 -0.006560086 -0.006560086 1.137105e-08 2.0131219e-07 -8.8905478e-08 -7.8293557e-08 -0.006560086 0 9949400 -0.0065600861 -0.0065600861 1.1572489e-08 2.0230156e-07 -8.9298997e-08 -7.8285098e-08 -0.0065600861 0 9949500 -0.0065600862 -0.0065600862 1.1762399e-08 2.0320512e-07 -8.9656976e-08 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-0.0065600949 0 9958700 -0.006560095 -0.006560095 1.0365259e-08 1.5258153e-07 -6.7070943e-08 -5.4414806e-08 -0.006560095 0 9958800 -0.006560095 -0.006560095 1.0295139e-08 1.5173174e-07 -6.6704724e-08 -5.4141596e-08 -0.006560095 0 9958900 -0.0065600951 -0.0065600951 1.0225109e-08 1.5088494e-07 -6.6339848e-08 -5.3869764e-08 -0.0065600951 0 9958972 -0.0065600952 -0.0065600952 1.017475e-08 1.5027713e-07 -6.607798e-08 -5.36749e-08 -0.0065600952 0 Loop time of 43.7736 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656008553988 -0.00656009516483 -0.00656009516557 Force two-norm initial, final = 1.61198e-06 8.63548e-07 Force max component initial, final = 1.10225e-06 1.33094e-07 Final line search alpha, max atom move = 1 1.33094e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.404 | 39.404 | 39.404 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0846 | 1.0846 | 1.0846 | 0.0 | 2.48 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.027133 | 0.027133 | 0.027133 | 0.0 | 0.06 Other | | 3.234 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9958972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9958972 -0.0065607692 -0.0065607692 -0.0009373456 0.00095140642 -0.00090957297 -0.0028538702 -0.0065607692 0 9959000 -0.0065607697 -0.0065607697 -1.6817358e-05 0.00026614944 -8.0554664e-05 -0.00023604685 -0.0065607697 0 9959100 -0.00656077 -0.00656077 -2.4900042e-07 -1.2453301e-06 2.8504148e-07 2.1328731e-07 -0.00656077 0 9959200 -0.0065607703 -0.0065607703 -2.4188929e-07 -1.7172041e-06 7.0686182e-07 2.8467443e-07 -0.0065607703 0 9959300 -0.0065607706 -0.0065607706 -2.345637e-07 -1.6702402e-06 6.8852769e-07 2.7802138e-07 -0.0065607706 0 9959400 -0.0065607708 -0.0065607708 -2.2749873e-07 -1.6233541e-06 6.693677e-07 2.7149021e-07 -0.0065607708 0 9959500 -0.006560771 -0.006560771 -2.2068524e-07 -1.577869e-06 6.5076043e-07 2.6505283e-07 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-0.006560779 -0.006560779 -2.526658e-08 -1.5495624e-07 6.1468991e-08 1.7687506e-08 -0.006560779 0 9968800 -0.0065607791 -0.0065607791 -2.4840497e-08 -1.5164616e-07 6.0090725e-08 1.7033947e-08 -0.0065607791 0 9968900 -0.0065607791 -0.0065607791 -2.4425033e-08 -1.484194e-07 5.8747294e-08 1.6397006e-08 -0.0065607791 0 9968972 -0.0065607792 -0.0065607792 -2.4132317e-08 -1.4614644e-07 5.7801048e-08 1.5948438e-08 -0.0065607792 0 Loop time of 43.8073 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656076923858 -0.00656077918163 -0.00656077918212 Force two-norm initial, final = 8.47747e-06 7.01915e-07 Force max component initial, final = 7.53797e-06 1.18482e-07 Final line search alpha, max atom move = 1 1.18482e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.627 | 39.627 | 39.627 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0437 | 1.0437 | 1.0437 | 0.0 | 2.38 Output | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.05 Modify | 0.027095 | 0.027095 | 0.027095 | 0.0 | 0.06 Other | | 3.086 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9968972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9968972 -0.0065619704 -0.0065619704 -0.0016566344 0.0017919745 -0.0016819926 -0.005079885 -0.0065619704 0 9969000 -0.0065619721 -0.0065619721 -2.9790499e-05 0.00049160648 -0.0001584364 -0.00042254158 -0.0065619721 0 9969100 -0.006561973 -0.006561973 -5.2232676e-07 -2.3633429e-06 5.2329367e-07 2.7306894e-07 -0.006561973 0 9969200 -0.0065619739 -0.0065619739 -5.0729411e-07 -3.2574142e-06 1.3236175e-06 4.119143e-07 -0.0065619739 0 9969300 -0.0065619747 -0.0065619747 -4.9194175e-07 -3.1766527e-06 1.2932717e-06 4.0755573e-07 -0.0065619747 0 9969400 -0.0065619755 -0.0065619755 -4.7717209e-07 -3.0956862e-06 1.2611773e-06 4.0299262e-07 -0.0065619755 0 9969500 -0.0065619763 -0.0065619763 -4.6296181e-07 -3.0170199e-06 1.2299298e-06 3.9820467e-07 -0.0065619763 0 9969600 -0.006561977 -0.006561977 -4.4928584e-07 -2.9405928e-06 1.1995153e-06 3.9321993e-07 -0.006561977 0 9969700 -0.0065619777 -0.0065619777 -4.3612036e-07 -2.8663385e-06 1.1699128e-06 3.8806459e-07 -0.0065619777 0 9969800 -0.0065619784 -0.0065619784 -4.2344281e-07 -2.7941926e-06 1.1411014e-06 3.8276275e-07 -0.0065619784 0 9969900 -0.006561979 -0.006561979 -4.1123174e-07 -2.7240927e-06 1.1130609e-06 3.7733662e-07 -0.006561979 0 9970000 -0.0065619796 -0.0065619796 -3.9946679e-07 -2.6559782e-06 1.0857713e-06 3.7180655e-07 -0.0065619796 0 9970100 -0.0065619802 -0.0065619802 -3.8812864e-07 -2.5897904e-06 1.0592132e-06 3.6619131e-07 -0.0065619802 0 9970200 -0.0065619807 -0.0065619807 -3.7719893e-07 -2.5254722e-06 1.0333674e-06 3.6050804e-07 -0.0065619807 0 9970300 -0.0065619812 -0.0065619812 -3.6666022e-07 -2.4629684e-06 1.0082153e-06 3.5477246e-07 -0.0065619812 0 9970400 -0.0065619817 -0.0065619817 -3.5649592e-07 -2.4022252e-06 9.8373847e-07 3.4899898e-07 -0.0065619817 0 9970500 -0.0065619822 -0.0065619822 -3.4669024e-07 -2.3431907e-06 9.5991918e-07 3.4320077e-07 -0.0065619822 0 9970600 -0.0065619827 -0.0065619827 -3.372282e-07 -2.2858143e-06 9.3673988e-07 3.373898e-07 -0.0065619827 0 9970700 -0.0065619831 -0.0065619831 -3.2809551e-07 -2.2300471e-06 9.1418353e-07 3.3157702e-07 -0.0065619831 0 9970800 -0.0065619836 -0.0065619836 -3.192786e-07 -2.1758416e-06 8.9223341e-07 3.2577237e-07 -0.0065619836 0 9970900 -0.006561984 -0.006561984 -3.1076449e-07 -2.1231517e-06 8.7087327e-07 3.199849e-07 -0.006561984 0 9971000 -0.0065619844 -0.0065619844 -3.025409e-07 -2.0719326e-06 8.5008717e-07 3.1422276e-07 -0.0065619844 0 9971100 -0.0065619847 -0.0065619847 -2.9459607e-07 -2.0221412e-06 8.298596e-07 3.0849335e-07 -0.0065619847 0 9971200 -0.0065619851 -0.0065619851 -2.869188e-07 -1.9737352e-06 8.1017543e-07 3.0280333e-07 -0.0065619851 0 9971300 -0.0065619854 -0.0065619854 -2.7949844e-07 -1.9266739e-06 7.9101988e-07 2.9715869e-07 -0.0065619854 0 9971400 -0.0065619858 -0.0065619858 -2.7232481e-07 -1.8809177e-06 7.7237852e-07 2.9156478e-07 -0.0065619858 0 9971500 -0.0065619861 -0.0065619861 -2.653882e-07 -1.8364283e-06 7.5423734e-07 2.8602641e-07 -0.0065619861 0 9971600 -0.0065619864 -0.0065619864 -2.5867934e-07 -1.7931685e-06 7.3658263e-07 2.8054782e-07 -0.0065619864 0 9971700 -0.0065619867 -0.0065619867 -2.5218941e-07 -1.751102e-06 7.1940103e-07 2.7513276e-07 -0.0065619867 0 9971800 -0.006561987 -0.006561987 -2.4590995e-07 -1.710194e-06 7.0267956e-07 2.6978455e-07 -0.006561987 0 9971900 -0.0065619873 -0.0065619873 -2.398329e-07 -1.6704103e-06 6.8640553e-07 2.6450608e-07 -0.0065619873 0 9972000 -0.0065619876 -0.0065619876 -2.3395056e-07 -1.6317181e-06 6.7056662e-07 2.5929984e-07 -0.0065619876 0 9972100 -0.0065619878 -0.0065619878 -2.2825556e-07 -1.5940855e-06 6.551508e-07 2.5416801e-07 -0.0065619878 0 9972200 -0.0065619881 -0.0065619881 -2.2274086e-07 -1.5574813e-06 6.4014637e-07 2.4911238e-07 -0.0065619881 0 9972300 -0.0065619883 -0.0065619883 -2.1739974e-07 -1.5218756e-06 6.2554192e-07 2.4413448e-07 -0.0065619883 0 9972400 -0.0065619886 -0.0065619886 -2.1222574e-07 -1.4872392e-06 6.1132639e-07 2.3923557e-07 -0.0065619886 0 9972500 -0.0065619888 -0.0065619888 -2.0721271e-07 -1.4535437e-06 5.9748896e-07 2.3441665e-07 -0.0065619888 0 9972600 -0.006561989 -0.006561989 -2.0235474e-07 -1.4207618e-06 5.8401915e-07 2.2967847e-07 -0.006561989 0 9972700 -0.0065619892 -0.0065619892 -1.976462e-07 -1.3888669e-06 5.7090669e-07 2.2502158e-07 -0.0065619892 0 9972800 -0.0065619895 -0.0065619895 -1.9308166e-07 -1.357833e-06 5.5814168e-07 2.2044636e-07 -0.0065619895 0 9972900 -0.0065619897 -0.0065619897 -1.8865594e-07 -1.3276352e-06 5.4571443e-07 2.1595297e-07 -0.0065619897 0 9973000 -0.0065619899 -0.0065619899 -1.8436409e-07 -1.2982492e-06 5.3361551e-07 2.1154145e-07 -0.0065619899 0 9973100 -0.0065619901 -0.0065619901 -1.8020133e-07 -1.2696515e-06 5.2183581e-07 2.0721168e-07 -0.0065619901 0 9973200 -0.0065619903 -0.0065619903 -1.7616311e-07 -1.2418191e-06 5.1036637e-07 2.029634e-07 -0.0065619903 0 9973300 -0.0065619904 -0.0065619904 -1.7224504e-07 -1.2147299e-06 4.9919857e-07 1.9879622e-07 -0.0065619904 0 9973400 -0.0065619906 -0.0065619906 -1.6844293e-07 -1.1883625e-06 4.8832398e-07 1.9470967e-07 -0.0065619906 0 9973500 -0.0065619908 -0.0065619908 -1.6475275e-07 -1.1626958e-06 4.7773442e-07 1.9070317e-07 -0.0065619908 0 9973600 -0.006561991 -0.006561991 -1.6117063e-07 -1.1377099e-06 4.6742191e-07 1.8677606e-07 -0.006561991 0 9973700 -0.0065619911 -0.0065619911 -1.5769285e-07 -1.1133849e-06 4.5737875e-07 1.8292758e-07 -0.0065619911 0 9973800 -0.0065619913 -0.0065619913 -1.5431585e-07 -1.0897019e-06 4.4759738e-07 1.7915692e-07 -0.0065619913 0 9973900 -0.0065619915 -0.0065619915 -1.510362e-07 -1.0666423e-06 4.3807052e-07 1.754632e-07 -0.0065619915 0 9974000 -0.0065619916 -0.0065619916 -1.4785061e-07 -1.0441884e-06 4.2879105e-07 1.7184551e-07 -0.0065619916 0 9974100 -0.0065619918 -0.0065619918 -1.4475592e-07 -1.0223227e-06 4.1975208e-07 1.6830282e-07 -0.0065619918 0 9974200 -0.0065619919 -0.0065619919 -1.4174908e-07 -1.0010283e-06 4.1094689e-07 1.6483416e-07 -0.0065619919 0 9974300 -0.0065619921 -0.0065619921 -1.3882718e-07 -9.8028891e-07 4.0236894e-07 1.6143843e-07 -0.0065619921 0 9974400 -0.0065619922 -0.0065619922 -1.3598739e-07 -9.6008868e-07 3.9401193e-07 1.5811457e-07 -0.0065619922 0 9974500 -0.0065619923 -0.0065619923 -1.3322702e-07 -9.4041219e-07 3.8586967e-07 1.5486146e-07 -0.0065619923 0 9974600 -0.0065619925 -0.0065619925 -1.3054345e-07 -9.2124452e-07 3.7793621e-07 1.5167795e-07 -0.0065619925 0 9974700 -0.0065619926 -0.0065619926 -1.279342e-07 -9.0257118e-07 3.702057e-07 1.4856288e-07 -0.0065619926 0 9974800 -0.0065619927 -0.0065619927 -1.2539683e-07 -8.8437811e-07 3.6267252e-07 1.455151e-07 -0.0065619927 0 9974900 -0.0065619929 -0.0065619929 -1.2292904e-07 -8.6665172e-07 3.5533116e-07 1.4253342e-07 -0.0065619929 0 9975000 -0.006561993 -0.006561993 -1.2052859e-07 -8.4937874e-07 3.4817631e-07 1.3961664e-07 -0.006561993 0 9975100 -0.0065619931 -0.0065619931 -1.1819332e-07 -8.3254634e-07 3.4120278e-07 1.367636e-07 -0.0065619931 0 9975200 -0.0065619932 -0.0065619932 -1.1592115e-07 -8.1614207e-07 3.3440555e-07 1.3397307e-07 -0.0065619932 0 9975300 -0.0065619934 -0.0065619934 -1.1371009e-07 -8.0015387e-07 3.2777972e-07 1.3124388e-07 -0.0065619934 0 9975400 -0.0065619935 -0.0065619935 -1.1155821e-07 -7.8456999e-07 3.2132054e-07 1.2857482e-07 -0.0065619935 0 9975500 -0.0065619936 -0.0065619936 -1.0946366e-07 -7.693791e-07 3.1502341e-07 1.2596471e-07 -0.0065619936 0 9975600 -0.0065619937 -0.0065619937 -1.0742462e-07 -7.545701e-07 3.0888385e-07 1.2341238e-07 -0.0065619937 0 9975700 -0.0065619938 -0.0065619938 -1.054394e-07 -7.4013234e-07 3.028975e-07 1.2091664e-07 -0.0065619938 0 9975800 -0.0065619939 -0.0065619939 -1.035063e-07 -7.2605538e-07 2.9706014e-07 1.1847634e-07 -0.0065619939 0 9975900 -0.006561994 -0.006561994 -1.0162375e-07 -7.1232918e-07 2.9136765e-07 1.1609029e-07 -0.006561994 0 9976000 -0.0065619942 -0.0065619942 -9.9790154e-08 -6.9894392e-07 2.8581606e-07 1.137574e-07 -0.0065619942 0 9976100 -0.0065619943 -0.0065619943 -9.8004045e-08 -6.8589013e-07 2.8040149e-07 1.114765e-07 -0.0065619943 0 9976200 -0.0065619944 -0.0065619944 -9.6263967e-08 -6.7315857e-07 2.7512018e-07 1.0924649e-07 -0.0065619944 0 9976300 -0.0065619945 -0.0065619945 -9.4568526e-08 -6.6074032e-07 2.6996848e-07 1.0706627e-07 -0.0065619945 0 9976400 -0.0065619946 -0.0065619946 -9.2916389e-08 -6.4862669e-07 2.6494281e-07 1.0493471e-07 -0.0065619946 0 9976500 -0.0065619947 -0.0065619947 -9.1306229e-08 -6.3680925e-07 2.6003977e-07 1.028508e-07 -0.0065619947 0 9976600 -0.0065619948 -0.0065619948 -8.9736795e-08 -6.2527981e-07 2.5525598e-07 1.0081345e-07 -0.0065619948 0 9976700 -0.0065619949 -0.0065619949 -8.8206881e-08 -6.1403046e-07 2.505882e-07 9.8821619e-08 -0.0065619949 0 9976800 -0.006561995 -0.006561995 -8.6715324e-08 -6.0305351e-07 2.4603325e-07 9.6874288e-08 -0.006561995 0 9976900 -0.0065619951 -0.0065619951 -8.5260967e-08 -5.9234144e-07 2.4158809e-07 9.4970455e-08 -0.0065619951 0 9977000 -0.0065619952 -0.0065619952 -8.3842729e-08 -5.8188702e-07 2.3724972e-07 9.3109116e-08 -0.0065619952 0 9977100 -0.0065619952 -0.0065619952 -8.2459549e-08 -5.716832e-07 2.3301525e-07 9.1289304e-08 -0.0065619952 0 9977200 -0.0065619953 -0.0065619953 -8.1110395e-08 -5.6172314e-07 2.2888187e-07 8.9510088e-08 -0.0065619953 0 9977300 -0.0065619954 -0.0065619954 -7.9794276e-08 -5.5200019e-07 2.2484686e-07 8.7770504e-08 -0.0065619954 0 9977400 -0.0065619955 -0.0065619955 -7.8510245e-08 -5.4250792e-07 2.2090754e-07 8.6069651e-08 -0.0065619955 0 9977500 -0.0065619956 -0.0065619956 -7.7257384e-08 -5.3324009e-07 2.1706134e-07 8.4406593e-08 -0.0065619956 0 9977600 -0.0065619957 -0.0065619957 -7.6034768e-08 -5.2419058e-07 2.1330577e-07 8.2780508e-08 -0.0065619957 0 9977700 -0.0065619958 -0.0065619958 -7.4841544e-08 -5.1535351e-07 2.096384e-07 8.1190482e-08 -0.0065619958 0 9977800 -0.0065619959 -0.0065619959 -7.3676882e-08 -5.0672317e-07 2.0605685e-07 7.9635673e-08 -0.0065619959 0 9977900 -0.006561996 -0.006561996 -7.2539962e-08 -4.9829399e-07 2.0255883e-07 7.811527e-08 -0.006561996 0 9978000 -0.006561996 -0.006561996 -7.1429988e-08 -4.9006055e-07 1.9914212e-07 7.6628463e-08 -0.006561996 0 9978100 -0.0065619961 -0.0065619961 -7.0346221e-08 -4.8201764e-07 1.9580454e-07 7.5174436e-08 -0.0065619961 0 9978200 -0.0065619962 -0.0065619962 -6.9287911e-08 -4.7416015e-07 1.92544e-07 7.3752423e-08 -0.0065619962 0 9978300 -0.0065619963 -0.0065619963 -6.8254346e-08 -4.6648313e-07 1.8935845e-07 7.2361643e-08 -0.0065619963 0 9978400 -0.0065619964 -0.0065619964 -6.7244826e-08 -4.5898179e-07 1.8624591e-07 7.1001398e-08 -0.0065619964 0 9978500 -0.0065619965 -0.0065619965 -6.6258703e-08 -4.5165147e-07 1.8320443e-07 6.9670924e-08 -0.0065619965 0 9978600 -0.0065619965 -0.0065619965 -6.5295316e-08 -4.4448762e-07 1.8023216e-07 6.8369508e-08 -0.0065619965 0 9978700 -0.0065619966 -0.0065619966 -6.4354037e-08 -4.3748587e-07 1.7732727e-07 6.7096482e-08 -0.0065619966 0 9978800 -0.0065619967 -0.0065619967 -6.3434265e-08 -4.3064192e-07 1.7448799e-07 6.585114e-08 -0.0065619967 0 9978900 -0.0065619968 -0.0065619968 -6.2535408e-08 -4.2395164e-07 1.7171259e-07 6.4632826e-08 -0.0065619968 0 9978972 -0.0065619968 -0.0065619968 -6.1900857e-08 -4.1922752e-07 1.6975293e-07 6.3772026e-08 -0.0065619968 0 Loop time of 43.6732 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656197042406 -0.00656199683348 -0.00656199683426 Force two-norm initial, final = 1.52271e-05 8.82705e-07 Force max component initial, final = 1.34167e-05 1.54841e-07 Final line search alpha, max atom move = 1 1.54841e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1208 | 1.1208 | 1.1208 | 0.0 | 2.57 Output | 0.0034664 | 0.0034664 | 0.0034664 | 0.0 | 0.01 Modify | 0.010741 | 0.010741 | 0.010741 | 0.0 | 0.02 Other | | 3.191 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9978972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9978972 -0.0065636283 -0.0065636283 -0.0022587966 0.0025936122 -0.0024182763 -0.0069517257 -0.0065636283 0 9979000 -0.0065636315 -0.0065636315 -4.0641544e-05 0.00070134138 -0.00024181495 -0.00058145106 -0.0065636315 0 9979100 -0.0065636334 -0.0065636334 -7.6498951e-07 -2.9012027e-06 5.0109005e-07 1.0514416e-07 -0.0065636334 0 9979200 -0.0065636353 -0.0065636353 -7.4257441e-07 -4.219337e-06 1.6775855e-06 3.1402832e-07 -0.0065636353 0 9979300 -0.006563637 -0.006563637 -7.1980061e-07 -4.1205472e-06 1.642455e-06 3.1869043e-07 -0.006563637 0 9979400 -0.0065636386 -0.0065636386 -6.9793217e-07 -4.0208209e-06 1.6044723e-06 3.225521e-07 -0.0065636386 0 9979500 -0.0065636402 -0.0065636402 -6.7693026e-07 -3.9238265e-06 1.5674086e-06 3.2562717e-07 -0.0065636402 0 9979600 -0.0065636417 -0.0065636417 -6.567541e-07 -3.8294964e-06 1.5312554e-06 3.279787e-07 -0.0065636417 0 9979700 -0.0065636432 -0.0065636432 -6.3736505e-07 -3.7377544e-06 1.4959934e-06 3.2966587e-07 -0.0065636432 0 9979800 -0.0065636446 -0.0065636446 -6.1872655e-07 -3.6485267e-06 1.4616033e-06 3.3074368e-07 -0.0065636446 0 9979900 -0.0065636459 -0.0065636459 -6.0080395e-07 -3.5617413e-06 1.4280661e-06 3.3126337e-07 -0.0065636459 0 9980000 -0.0065636471 -0.0065636471 -5.8356443e-07 -3.4773286e-06 1.3953628e-06 3.3127255e-07 -0.0065636471 0 9980100 -0.0065636484 -0.0065636484 -5.6697688e-07 -3.3952209e-06 1.3634747e-06 3.308155e-07 -0.0065636484 0 9980200 -0.0065636495 -0.0065636495 -5.5101183e-07 -3.3153523e-06 1.3323834e-06 3.299334e-07 -0.0065636495 0 9980300 -0.0065636506 -0.0065636506 -5.3564129e-07 -3.2376588e-06 1.3020705e-06 3.2866445e-07 -0.0065636506 0 9980400 -0.0065636517 -0.0065636517 -5.2083875e-07 -3.1620785e-06 1.2725181e-06 3.2704422e-07 -0.0065636517 0 9980500 -0.0065636528 -0.0065636528 -5.0657903e-07 -3.0885511e-06 1.2437083e-06 3.2510566e-07 -0.0065636528 0 9980600 -0.0065636537 -0.0065636537 -4.9283826e-07 -3.0170179e-06 1.2156237e-06 3.2287938e-07 -0.0065636537 0 9980700 -0.0065636547 -0.0065636547 -4.7959376e-07 -2.9474222e-06 1.1882471e-06 3.2039379e-07 -0.0065636547 0 9980800 -0.0065636556 -0.0065636556 -4.6682397e-07 -2.8797086e-06 1.1615615e-06 3.176752e-07 -0.0065636556 0 9980900 -0.0065636565 -0.0065636565 -4.5450845e-07 -2.8138235e-06 1.1355502e-06 3.14748e-07 -0.0065636565 0 9981000 -0.0065636573 -0.0065636573 -4.4262776e-07 -2.7497149e-06 1.1101968e-06 3.116348e-07 -0.0065636573 0 9981100 -0.0065636582 -0.0065636582 -4.3116341e-07 -2.6873321e-06 1.0854853e-06 3.0835654e-07 -0.0065636582 0 9981200 -0.006563659 -0.006563659 -4.2009783e-07 -2.626626e-06 1.0613999e-06 3.0493253e-07 -0.006563659 0 9981300 -0.0065636597 -0.0065636597 -4.0941431e-07 -2.5675488e-06 1.0379252e-06 3.0138073e-07 -0.0065636597 0 9981400 -0.0065636605 -0.0065636605 -3.9909695e-07 -2.5100543e-06 1.0150458e-06 2.9771763e-07 -0.0065636605 0 9981500 -0.0065636612 -0.0065636612 -3.891306e-07 -2.4540974e-06 9.9274701e-07 2.9395854e-07 -0.0065636612 0 9981600 -0.0065636619 -0.0065636619 -3.7950088e-07 -2.3996343e-06 9.7101418e-07 2.9011751e-07 -0.0065636619 0 9981700 -0.0065636625 -0.0065636625 -3.7019407e-07 -2.3466228e-06 9.4983305e-07 2.8620754e-07 -0.0065636625 0 9981800 -0.0065636632 -0.0065636632 -3.6119707e-07 -2.2950215e-06 9.2918964e-07 2.8224063e-07 -0.0065636632 0 9981900 -0.0065636638 -0.0065636638 -3.5249746e-07 -2.2447904e-06 9.0907027e-07 2.7822773e-07 -0.0065636638 0 9982000 -0.0065636644 -0.0065636644 -3.4408336e-07 -2.1958907e-06 8.8946157e-07 2.74179e-07 -0.0065636644 0 9982100 -0.006563665 -0.006563665 -3.3594345e-07 -2.1482845e-06 8.7035045e-07 2.7010371e-07 -0.006563665 0 9982200 -0.0065636655 -0.0065636655 -3.2806694e-07 -2.1019353e-06 8.5172411e-07 2.6601037e-07 -0.0065636655 0 9982300 -0.0065636661 -0.0065636661 -3.2044353e-07 -2.0568075e-06 8.3357007e-07 2.619068e-07 -0.0065636661 0 9982400 -0.0065636666 -0.0065636666 -3.1306339e-07 -2.0128664e-06 8.1587611e-07 2.5780014e-07 -0.0065636666 0 9982500 -0.0065636671 -0.0065636671 -3.0591715e-07 -1.9700786e-06 7.9863028e-07 2.5369689e-07 -0.0065636671 0 9982600 -0.0065636676 -0.0065636676 -2.9899585e-07 -1.9284115e-06 7.8182093e-07 2.4960301e-07 -0.0065636676 0 9982700 -0.0065636681 -0.0065636681 -2.9229091e-07 -1.8878333e-06 7.6543669e-07 2.4552388e-07 -0.0065636681 0 9982800 -0.0065636686 -0.0065636686 -2.8579418e-07 -1.8483134e-06 7.4946645e-07 2.4146443e-07 -0.0065636686 0 9982900 -0.0065636691 -0.0065636691 -2.7949784e-07 -1.809822e-06 7.3389938e-07 2.3742908e-07 -0.0065636691 0 9983000 -0.0065636695 -0.0065636695 -2.7339441e-07 -1.77233e-06 7.1872489e-07 2.3342187e-07 -0.0065636695 0 9983100 -0.0065636699 -0.0065636699 -2.6747676e-07 -1.7358093e-06 7.0393266e-07 2.2944641e-07 -0.0065636699 0 9983200 -0.0065636704 -0.0065636704 -2.6173804e-07 -1.7002327e-06 6.8951264e-07 2.2550596e-07 -0.0065636704 0 9983300 -0.0065636708 -0.0065636708 -2.5617172e-07 -1.6655736e-06 6.7545501e-07 2.2160341e-07 -0.0065636708 0 9983400 -0.0065636712 -0.0065636712 -2.5077153e-07 -1.6318062e-06 6.6175019e-07 2.1774137e-07 -0.0065636712 0 9983500 -0.0065636716 -0.0065636716 -2.4553148e-07 -1.5989055e-06 6.4838887e-07 2.1392214e-07 -0.0065636716 0 9983600 -0.006563672 -0.006563672 -2.4044584e-07 -1.5668472e-06 6.3536194e-07 2.1014776e-07 -0.006563672 0 9983700 -0.0065636723 -0.0065636723 -2.3550909e-07 -1.5356078e-06 6.2266055e-07 2.0641999e-07 -0.0065636723 0 9983800 -0.0065636727 -0.0065636727 -2.3071598e-07 -1.5051644e-06 6.1027606e-07 2.0274039e-07 -0.0065636727 0 9983900 -0.0065636731 -0.0065636731 -2.2606145e-07 -1.4754947e-06 5.9820005e-07 1.9911028e-07 -0.0065636731 0 9984000 -0.0065636734 -0.0065636734 -2.2154065e-07 -1.4465771e-06 5.8642434e-07 1.9553082e-07 -0.0065636734 0 9984100 -0.0065636738 -0.0065636738 -2.1714894e-07 -1.4183907e-06 5.7494092e-07 1.9200297e-07 -0.0065636738 0 9984200 -0.0065636741 -0.0065636741 -2.1288186e-07 -1.3909151e-06 5.6374204e-07 1.885275e-07 -0.0065636741 0 9984300 -0.0065636744 -0.0065636744 -2.0873515e-07 -1.3641306e-06 5.528201e-07 1.8510506e-07 -0.0065636744 0 9984400 -0.0065636748 -0.0065636748 -2.0470468e-07 -1.3380179e-06 5.4216774e-07 1.8173613e-07 -0.0065636748 0 9984500 -0.0065636751 -0.0065636751 -2.0078653e-07 -1.3125585e-06 5.3177778e-07 1.784211e-07 -0.0065636751 0 9984600 -0.0065636754 -0.0065636754 -1.969769e-07 -1.2877341e-06 5.2164323e-07 1.751602e-07 -0.0065636754 0 9984700 -0.0065636757 -0.0065636757 -1.9327216e-07 -1.2635273e-06 5.1175727e-07 1.7195357e-07 -0.0065636757 0 9984800 -0.006563676 -0.006563676 -1.8966883e-07 -1.239921e-06 5.0211328e-07 1.6880123e-07 -0.006563676 0 9984900 -0.0065636763 -0.0065636763 -1.8616353e-07 -1.2168986e-06 4.9270483e-07 1.6570316e-07 -0.0065636763 0 9985000 -0.0065636766 -0.0065636766 -1.8275304e-07 -1.194444e-06 4.8352563e-07 1.6265922e-07 -0.0065636766 0 9985100 -0.0065636769 -0.0065636769 -1.7943425e-07 -1.1725415e-06 4.7456955e-07 1.596692e-07 -0.0065636769 0 9985200 -0.0065636771 -0.0065636771 -1.7620419e-07 -1.1511761e-06 4.6583068e-07 1.567328e-07 -0.0065636771 0 9985300 -0.0065636774 -0.0065636774 -1.7305999e-07 -1.1303329e-06 4.5730321e-07 1.5384969e-07 -0.0065636774 0 9985400 -0.0065636777 -0.0065636777 -1.6999886e-07 -1.1099976e-06 4.4898154e-07 1.5101949e-07 -0.0065636777 0 9985500 -0.0065636779 -0.0065636779 -1.6701817e-07 -1.0901564e-06 4.4086016e-07 1.4824173e-07 -0.0065636779 0 9985600 -0.0065636782 -0.0065636782 -1.6411534e-07 -1.0707957e-06 4.3293377e-07 1.4551594e-07 -0.0065636782 0 9985700 -0.0065636784 -0.0065636784 -1.6128791e-07 -1.0519025e-06 4.2519716e-07 1.4284159e-07 -0.0065636784 0 9985800 -0.0065636787 -0.0065636787 -1.5853351e-07 -1.0334639e-06 4.1764531e-07 1.4021808e-07 -0.0065636787 0 9985900 -0.0065636789 -0.0065636789 -1.5584985e-07 -1.0154677e-06 4.1027331e-07 1.3764485e-07 -0.0065636789 0 9986000 -0.0065636792 -0.0065636792 -1.5323472e-07 -9.9790181e-07 4.0307637e-07 1.3512126e-07 -0.0065636792 0 9986100 -0.0065636794 -0.0065636794 -1.50686e-07 -9.8075454e-07 3.9604988e-07 1.3264666e-07 -0.0065636794 0 9986200 -0.0065636797 -0.0065636797 -1.4820164e-07 -9.6401458e-07 3.891893e-07 1.3022038e-07 -0.0065636797 0 9986300 -0.0065636799 -0.0065636799 -1.4577965e-07 -9.4767094e-07 3.8249024e-07 1.2784173e-07 -0.0065636799 0 9986400 -0.0065636801 -0.0065636801 -1.4341816e-07 -9.3171291e-07 3.7594844e-07 1.2550998e-07 -0.0065636801 0 9986500 -0.0065636803 -0.0065636803 -1.4111531e-07 -9.1613011e-07 3.6955975e-07 1.2322445e-07 -0.0065636803 0 9986600 -0.0065636806 -0.0065636806 -1.3886932e-07 -9.0091247e-07 3.633201e-07 1.209844e-07 -0.0065636806 0 9986700 -0.0065636808 -0.0065636808 -1.366785e-07 -8.8605016e-07 3.572256e-07 1.1878907e-07 -0.0065636808 0 9986800 -0.006563681 -0.006563681 -1.3454119e-07 -8.715337e-07 3.512724e-07 1.1663773e-07 -0.006563681 0 9986900 -0.0065636812 -0.0065636812 -1.3245579e-07 -8.5735381e-07 3.4545679e-07 1.1452965e-07 -0.0065636812 0 9987000 -0.0065636814 -0.0065636814 -1.3042079e-07 -8.4350155e-07 3.3977515e-07 1.1246404e-07 -0.0065636814 0 9987100 -0.0065636816 -0.0065636816 -1.2843465e-07 -8.2996813e-07 3.3422398e-07 1.1044019e-07 -0.0065636816 0 9987200 -0.0065636818 -0.0065636818 -1.2649598e-07 -8.1674513e-07 3.2879986e-07 1.0845732e-07 -0.0065636818 0 9987300 -0.006563682 -0.006563682 -1.2460338e-07 -8.0382429e-07 3.2349946e-07 1.0651469e-07 -0.006563682 0 9987400 -0.0065636822 -0.0065636822 -1.2275551e-07 -7.9119762e-07 3.1831955e-07 1.0461153e-07 -0.0065636822 0 9987500 -0.0065636824 -0.0065636824 -1.2095108e-07 -7.7885734e-07 3.1325698e-07 1.0274712e-07 -0.0065636824 0 9987600 -0.0065636826 -0.0065636826 -1.1918883e-07 -7.667959e-07 3.083087e-07 1.009207e-07 -0.0065636826 0 9987700 -0.0065636828 -0.0065636828 -1.1746756e-07 -7.5500597e-07 3.0347173e-07 9.9131542e-08 -0.0065636828 0 9987800 -0.006563683 -0.006563683 -1.157861e-07 -7.4348041e-07 2.9874319e-07 9.7378921e-08 -0.006563683 0 9987900 -0.0065636832 -0.0065636832 -1.141433e-07 -7.3221227e-07 2.9412027e-07 9.5662094e-08 -0.0065636832 0 9988000 -0.0065636834 -0.0065636834 -1.1253808e-07 -7.2119484e-07 2.8960022e-07 9.3980369e-08 -0.0065636834 0 9988100 -0.0065636836 -0.0065636836 -1.1096939e-07 -7.1042159e-07 2.851804e-07 9.2333008e-08 -0.0065636836 0 9988200 -0.0065636838 -0.0065636838 -1.094362e-07 -6.9988615e-07 2.8085821e-07 9.0719335e-08 -0.0065636838 0 9988300 -0.0065636839 -0.0065636839 -1.0793752e-07 -6.8958234e-07 2.7663115e-07 8.9138645e-08 -0.0065636839 0 9988400 -0.0065636841 -0.0065636841 -1.0647238e-07 -6.7950415e-07 2.7249675e-07 8.759025e-08 -0.0065636841 0 9988500 -0.0065636843 -0.0065636843 -1.0503987e-07 -6.6964576e-07 2.6845266e-07 8.6073498e-08 -0.0065636843 0 9988600 -0.0065636845 -0.0065636845 -1.0363907e-07 -6.6000148e-07 2.6449656e-07 8.4587702e-08 -0.0065636845 0 9988700 -0.0065636847 -0.0065636847 -1.0226913e-07 -6.5056582e-07 2.606262e-07 8.3132225e-08 -0.0065636847 0 9988800 -0.0065636848 -0.0065636848 -1.009292e-07 -6.413334e-07 2.5683938e-07 8.1706412e-08 -0.0065636848 0 9988900 -0.006563685 -0.006563685 -9.9618465e-08 -6.3229902e-07 2.5313399e-07 8.0309634e-08 -0.006563685 0 9988972 -0.0065636851 -0.0065636851 -9.8692369e-08 -6.2591404e-07 2.5051536e-07 7.9321578e-08 -0.0065636851 0 Loop time of 43.7485 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656362827625 -0.00656368511933 -0.00656368512102 Force two-norm initial, final = 2.10876e-05 1.29924e-06 Force max component initial, final = 1.83585e-05 2.8563e-07 Final line search alpha, max atom move = 1 2.8563e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91625 | 0.91625 | 0.91625 | 0.0 | 2.09 Output | 0.0033824 | 0.0033824 | 0.0033824 | 0.0 | 0.01 Modify | 0.08833 | 0.08833 | 0.08833 | 0.0 | 0.20 Other | | 3.173 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9988972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988972 -0.0065656412 -0.0065656412 -0.0026874542 0.0033448828 -0.003107078 -0.0083001673 -0.0065656412 0 9989000 -0.006565646 -0.006565646 -4.8323466e-05 0.00088801091 -0.00033433258 -0.00069864873 -0.006565646 0 9989100 -0.0065656491 -0.0065656491 -9.2910954e-07 -2.709495e-06 1.454544e-07 -2.2328799e-07 -0.0065656491 0 9989200 -0.0065656519 -0.0065656519 -9.015359e-07 -4.4475929e-06 1.6931522e-06 4.983295e-08 -0.0065656519 0 9989300 -0.0065656546 -0.0065656546 -8.7359947e-07 -4.348352e-06 1.6611002e-06 6.6453344e-08 -0.0065656546 0 9989400 -0.0065656572 -0.0065656572 -8.4681197e-07 -4.2470212e-06 1.6249581e-06 8.1627231e-08 -0.0065656572 0 9989500 -0.0065656597 -0.0065656597 -8.2112205e-07 -4.1483937e-06 1.5896083e-06 9.5419221e-08 -0.0065656597 0 9989600 -0.0065656621 -0.0065656621 -7.9647647e-07 -4.052407e-06 1.5550523e-06 1.0792533e-07 -0.0065656621 0 9989700 -0.0065656644 -0.0065656644 -7.7282489e-07 -3.9589877e-06 1.5212772e-06 1.1923576e-07 -0.0065656644 0 9989800 -0.0065656666 -0.0065656666 -7.5011967e-07 -3.8680638e-06 1.4882699e-06 1.294349e-07 -0.0065656666 0 9989900 -0.0065656687 -0.0065656687 -7.2831574e-07 -3.7795658e-06 1.456017e-06 1.3860159e-07 -0.0065656687 0 9990000 -0.0065656708 -0.0065656708 -7.0737044e-07 -3.6934259e-06 1.424505e-06 1.4680955e-07 -0.0065656708 0 9990100 -0.0065656727 -0.0065656727 -6.8724341e-07 -3.6095783e-06 1.3937205e-06 1.5412765e-07 -0.0065656727 0 9990200 -0.0065656746 -0.0065656746 -6.6789637e-07 -3.5279592e-06 1.3636498e-06 1.606203e-07 -0.0065656746 0 9990300 -0.0065656764 -0.0065656764 -6.4929313e-07 -3.4485063e-06 1.3342793e-06 1.6634763e-07 -0.0065656764 0 9990400 -0.0065656781 -0.0065656781 -6.3139935e-07 -3.3711593e-06 1.3055954e-06 1.7136583e-07 -0.0065656781 0 9990500 -0.0065656798 -0.0065656798 -6.141825e-07 -3.2958595e-06 1.2775845e-06 1.7572741e-07 -0.0065656798 0 9990600 -0.0065656814 -0.0065656814 -5.976118e-07 -3.2225498e-06 1.2502331e-06 1.7948135e-07 -0.0065656814 0 9990700 -0.006565683 -0.006565683 -5.8165798e-07 -3.1511749e-06 1.2235275e-06 1.8267343e-07 -0.006565683 0 9990800 -0.0065656845 -0.0065656845 -5.6629331e-07 -3.0816809e-06 1.1974545e-06 1.853464e-07 -0.0065656845 0 9990900 -0.0065656859 -0.0065656859 -5.5149151e-07 -3.0140154e-06 1.1720007e-06 1.8754011e-07 -0.0065656859 0 9991000 -0.0065656873 -0.0065656873 -5.3722763e-07 -2.9481276e-06 1.1471529e-06 1.8929179e-07 -0.0065656873 0 9991100 -0.0065656887 -0.0065656887 -5.2347795e-07 -2.883968e-06 1.122898e-06 1.9063615e-07 -0.0065656887 0 9991200 -0.00656569 -0.00656569 -5.1021998e-07 -2.8214887e-06 1.0992232e-06 1.9160559e-07 -0.00656569 0 9991300 -0.0065656913 -0.0065656913 -4.9743238e-07 -2.7606429e-06 1.0761155e-06 1.9223029e-07 -0.0065656913 0 9991400 -0.0065656925 -0.0065656925 -4.8509483e-07 -2.7013853e-06 1.0535624e-06 1.9253842e-07 -0.0065656925 0 9991500 -0.0065656937 -0.0065656937 -4.7318805e-07 -2.6436717e-06 1.0315514e-06 1.9255622e-07 -0.0065656937 0 9991600 -0.0065656948 -0.0065656948 -4.6169371e-07 -2.5874594e-06 1.0100702e-06 1.9230813e-07 -0.0065656948 0 9991700 -0.0065656959 -0.0065656959 -4.5059437e-07 -2.5327067e-06 9.8910666e-07 1.9181691e-07 -0.0065656959 0 9991800 -0.006565697 -0.006565697 -4.3987346e-07 -2.4793731e-06 9.6864891e-07 1.911038e-07 -0.006565697 0 9991900 -0.0065656981 -0.0065656981 -4.295152e-07 -2.4274193e-06 9.4868519e-07 1.9018852e-07 -0.0065656981 0 9992000 -0.0065656991 -0.0065656991 -4.1950458e-07 -2.3768071e-06 9.2920396e-07 1.8908945e-07 -0.0065656991 0 9992100 -0.0065657001 -0.0065657001 -4.0982731e-07 -2.3274994e-06 9.1019384e-07 1.8782366e-07 -0.0065657001 0 9992200 -0.006565701 -0.006565701 -4.004698e-07 -2.2794601e-06 8.916437e-07 1.8640704e-07 -0.006565701 0 9992300 -0.006565702 -0.006565702 -3.9141907e-07 -2.2326542e-06 8.7354259e-07 1.8485436e-07 -0.006565702 0 9992400 -0.0065657029 -0.0065657029 -3.8266278e-07 -2.1870474e-06 8.5587976e-07 1.8317933e-07 -0.0065657029 0 9992500 -0.0065657038 -0.0065657038 -3.7418916e-07 -2.1426068e-06 8.3864466e-07 1.8139469e-07 -0.0065657038 0 9992600 -0.0065657046 -0.0065657046 -3.6598699e-07 -2.0993002e-06 8.2182695e-07 1.7951226e-07 -0.0065657046 0 9992700 -0.0065657055 -0.0065657055 -3.5804559e-07 -2.0570962e-06 8.0541649e-07 1.7754299e-07 -0.0065657055 0 9992800 -0.0065657063 -0.0065657063 -3.5035474e-07 -2.0159646e-06 7.8940335e-07 1.7549705e-07 -0.0065657063 0 9992900 -0.0065657071 -0.0065657071 -3.429047e-07 -1.9758758e-06 7.737778e-07 1.7338385e-07 -0.0065657071 0 9993000 -0.0065657079 -0.0065657079 -3.3568619e-07 -1.936801e-06 7.5853031e-07 1.7121211e-07 -0.0065657079 0 9993100 -0.0065657086 -0.0065657086 -3.2869033e-07 -1.8987125e-06 7.4365156e-07 1.6898991e-07 -0.0065657086 0 9993200 -0.0065657094 -0.0065657094 -3.2190866e-07 -1.861583e-06 7.2913239e-07 1.6672467e-07 -0.0065657094 0 9993300 -0.0065657101 -0.0065657101 -3.1533307e-07 -1.8253864e-06 7.1496391e-07 1.644233e-07 -0.0065657101 0 9993400 -0.0065657108 -0.0065657108 -3.0895583e-07 -1.790097e-06 7.0113735e-07 1.6209214e-07 -0.0065657108 0 9993500 -0.0065657115 -0.0065657115 -3.0276955e-07 -1.7556899e-06 6.876442e-07 1.5973707e-07 -0.0065657115 0 9993600 -0.0065657122 -0.0065657122 -2.9676716e-07 -1.7221411e-06 6.7447611e-07 1.5736347e-07 -0.0065657122 0 9993700 -0.0065657129 -0.0065657129 -2.909419e-07 -1.6894269e-06 6.6162489e-07 1.5497632e-07 -0.0065657129 0 9993800 -0.0065657135 -0.0065657135 -2.8528732e-07 -1.6575247e-06 6.4908258e-07 1.5258016e-07 -0.0065657135 0 9993900 -0.0065657142 -0.0065657142 -2.797972e-07 -1.6264122e-06 6.368414e-07 1.5017922e-07 -0.0065657142 0 9994000 -0.0065657148 -0.0065657148 -2.7446565e-07 -1.596068e-06 6.2489373e-07 1.477773e-07 -0.0065657148 0 9994100 -0.0065657154 -0.0065657154 -2.6928696e-07 -1.566471e-06 6.1323218e-07 1.4537796e-07 -0.0065657154 0 9994200 -0.006565716 -0.006565716 -2.6425573e-07 -1.537601e-06 6.0184943e-07 1.4298436e-07 -0.006565716 0 9994300 -0.0065657166 -0.0065657166 -2.5936675e-07 -1.5094382e-06 5.9073844e-07 1.4059948e-07 -0.0065657166 0 9994400 -0.0065657172 -0.0065657172 -2.5461502e-07 -1.4819633e-06 5.7989231e-07 1.3822596e-07 -0.0065657172 0 9994500 -0.0065657177 -0.0065657177 -2.4999576e-07 -1.4551578e-06 5.6930427e-07 1.3586624e-07 -0.0065657177 0 9994600 -0.0065657183 -0.0065657183 -2.455044e-07 -1.4290035e-06 5.5896777e-07 1.335225e-07 -0.0065657183 0 9994700 -0.0065657188 -0.0065657188 -2.4113653e-07 -1.4034827e-06 5.4887636e-07 1.3119676e-07 -0.0065657188 0 9994800 -0.0065657194 -0.0065657194 -2.3688795e-07 -1.3785784e-06 5.390238e-07 1.2889074e-07 -0.0065657194 0 9994900 -0.0065657199 -0.0065657199 -2.3275459e-07 -1.3542739e-06 5.2940398e-07 1.2660612e-07 -0.0065657199 0 9995000 -0.0065657204 -0.0065657204 -2.2873258e-07 -1.330553e-06 5.2001095e-07 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-0.0065657247 0 9996000 -0.0065657252 -0.0065657252 -1.9388396e-07 -1.1221965e-06 4.3734648e-07 1.0319812e-07 -0.0065657252 0 9996100 -0.0065657256 -0.0065657256 -1.9086998e-07 -1.1039499e-06 4.3009552e-07 1.0124448e-07 -0.0065657256 0 9996200 -0.006565726 -0.006565726 -1.8793102e-07 -1.0861251e-06 4.2301062e-07 9.9321422e-08 -0.006565726 0 9996300 -0.0065657265 -0.0065657265 -1.8506474e-07 -1.0687108e-06 4.1608755e-07 9.7429066e-08 -0.0065657265 0 9996400 -0.0065657269 -0.0065657269 -1.8226887e-07 -1.0516962e-06 4.0932215e-07 9.5567472e-08 -0.0065657269 0 9996500 -0.0065657273 -0.0065657273 -1.7954126e-07 -1.0350708e-06 4.027104e-07 9.3736626e-08 -0.0065657273 0 9996600 -0.0065657277 -0.0065657277 -1.7687982e-07 -1.0188243e-06 3.9624836e-07 9.1936495e-08 -0.0065657277 0 9996700 -0.0065657281 -0.0065657281 -1.7428254e-07 -1.0029468e-06 3.899322e-07 9.0166963e-08 -0.0065657281 0 9996800 -0.0065657285 -0.0065657285 -1.7174747e-07 -9.8742856e-07 3.8375821e-07 8.8427923e-08 -0.0065657285 0 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-0.0065657323 -0.0065657323 -1.4943774e-07 -8.5006185e-07 3.2908428e-07 7.2664346e-08 -0.0065657323 0 9997900 -0.0065657326 -0.0065657326 -1.4747688e-07 -8.379292e-07 3.2425444e-07 7.1244109e-08 -0.0065657326 0 9998000 -0.006565733 -0.006565733 -1.4555962e-07 -8.2605875e-07 3.1952903e-07 6.9850859e-08 -0.006565733 0 9998100 -0.0065657333 -0.0065657333 -1.4368472e-07 -8.1444379e-07 3.1490541e-07 6.8484203e-08 -0.0065657333 0 9998200 -0.0065657336 -0.0065657336 -1.4185101e-07 -8.0307779e-07 3.1038103e-07 6.714374e-08 -0.0065657336 0 9998300 -0.006565734 -0.006565734 -1.4005733e-07 -7.9195445e-07 3.0595338e-07 6.5829085e-08 -0.006565734 0 9998400 -0.0065657343 -0.0065657343 -1.3830257e-07 -7.8106758e-07 3.0162005e-07 6.4539827e-08 -0.0065657343 0 9998500 -0.0065657346 -0.0065657346 -1.3658565e-07 -7.7041118e-07 2.9737868e-07 6.3275561e-08 -0.0065657346 0 9998600 -0.006565735 -0.006565735 -1.3490553e-07 -7.5997943e-07 2.9322696e-07 6.2035872e-08 -0.006565735 0 9998700 -0.0065657353 -0.0065657353 -1.3326121e-07 -7.4976666e-07 2.8916267e-07 6.0820354e-08 -0.0065657353 0 9998800 -0.0065657356 -0.0065657356 -1.3165171e-07 -7.3976736e-07 2.8518363e-07 5.9628594e-08 -0.0065657356 0 9998900 -0.0065657359 -0.0065657359 -1.300761e-07 -7.2997617e-07 2.8128771e-07 5.8460169e-08 -0.0065657359 0 9998972 -0.0065657362 -0.0065657362 -1.2896212e-07 -7.2305243e-07 2.7853296e-07 5.7633126e-08 -0.0065657362 0 Loop time of 43.7309 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065656412125 -0.0065657361618 -0.00656573616495 Force two-norm initial, final = 2.56242e-05 1.77353e-06 Force max component initial, final = 2.19161e-05 4.06653e-07 Final line search alpha, max atom move = 1 4.06653e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0677 | 1.0677 | 1.0677 | 0.0 | 2.44 Output | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 0.01 Modify | 0.088285 | 0.088285 | 0.088285 | 0.0 | 0.20 Other | | 3.161 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9998972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9998972 -0.0065678497 -0.0065678497 -0.0028730516 0.0040234421 -0.0037273442 -0.0089152528 -0.0065678497 0 9999000 -0.0065678557 -0.0065678557 -5.1579173e-05 0.0010402105 -0.00043883674 -0.00075611126 -0.0065678557 0 9999100 -0.0065678596 -0.0065678596 -9.7029258e-07 -1.7433358e-06 -5.7791095e-07 -5.89631e-07 -0.0065678596 0 9999200 -0.0065678632 -0.0065678632 -9.4141202e-07 -3.8799e-06 1.3256593e-06 -2.699953e-07 -0.0065678632 0 9999300 -0.0065678666 -0.0065678666 -9.1216208e-07 -3.7973771e-06 1.3043604e-06 -2.4346953e-07 -0.0065678666 0 9999400 -0.00656787 -0.00656787 -8.841466e-07 -3.7112879e-06 1.2776864e-06 -2.1883831e-07 -0.00656787 0 9999500 -0.0065678732 -0.0065678732 -8.5730894e-07 -3.6274664e-06 1.2515201e-06 -1.9598054e-07 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-0.006567897 0 10000500 -0.0065678992 -0.0065678992 -6.4232726e-07 -2.9016849e-06 1.0176395e-06 -4.2936318e-08 -0.0065678992 0 10000600 -0.0065679014 -0.0065679014 -6.2521571e-07 -2.8391488e-06 9.9689579e-07 -3.339415e-08 -0.0065679014 0 10000700 -0.0065679034 -0.0065679034 -6.0875707e-07 -2.7782399e-06 9.7660528e-07 -2.4636619e-08 -0.0065679034 0 10000800 -0.0065679054 -0.0065679054 -5.9292124e-07 -2.7189132e-06 9.567605e-07 -1.6611052e-08 -0.0065679054 0 10000900 -0.0065679074 -0.0065679074 -5.7767968e-07 -2.6611249e-06 9.3735392e-07 -9.2680662e-09 -0.0065679074 0 10001000 -0.0065679093 -0.0065679093 -5.630053e-07 -2.6048325e-06 9.1837796e-07 -2.5613686e-09 -0.0065679093 0 10001100 -0.0065679111 -0.0065679111 -5.4887246e-07 -2.5499947e-06 8.9982495e-07 3.5523162e-09 -0.0065679111 0 10001200 -0.0065679128 -0.0065679128 -5.352568e-07 -2.4965712e-06 8.8168721e-07 9.1135805e-09 -0.0065679128 0 10001300 -0.0065679145 -0.0065679145 -5.2213523e-07 -2.4445231e-06 8.6395703e-07 1.4160415e-08 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-0.0065679775 -1.5302696e-07 -7.1174696e-07 2.4680201e-07 5.864064e-09 -0.0065679775 0 10008700 -0.006567978 -0.006567978 -1.5132925e-07 -7.0269115e-07 2.4349958e-07 5.2038174e-09 -0.006567978 0 10008800 -0.0065679785 -0.0065679785 -1.4966621e-07 -6.9382003e-07 2.4026499e-07 4.5564147e-09 -0.0065679785 0 10008900 -0.006567979 -0.006567979 -1.480369e-07 -6.8512906e-07 2.3709658e-07 3.9217686e-09 -0.006567979 0 10008972 -0.0065679794 -0.0065679794 -1.4688417e-07 -6.7898058e-07 2.3485541e-07 3.4726503e-09 -0.0065679794 0 Loop time of 43.7572 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656784967173 -0.00656797934881 -0.00656797935366 Force two-norm initial, final = 2.83309e-05 2.20286e-06 Force max component initial, final = 2.35358e-05 5.04305e-07 Final line search alpha, max atom move = 1 5.04305e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.192 | 39.192 | 39.192 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0105 | 1.0105 | 1.0105 | 0.0 | 2.31 Output | 0.0034866 | 0.0034866 | 0.0034866 | 0.0 | 0.01 Modify | 0.092275 | 0.092275 | 0.092275 | 0.0 | 0.21 Other | | 3.459 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10008972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10008972 -0.0065700389 -0.0065700389 -0.0027630184 0.004896524 -0.0046272797 -0.0085582993 -0.0065700389 0 10009000 -0.0065700456 -0.0065700456 -4.9488816e-05 0.001206034 -0.00062478575 -0.00072971467 -0.0065700456 0 10009100 -0.0065700496 -0.0065700496 -8.632971e-07 4.6429923e-08 -1.8116495e-06 -8.2467177e-07 -0.0065700496 0 10009200 -0.0065700534 -0.0065700534 -8.3825288e-07 -2.6184023e-06 5.9851725e-07 -4.9487359e-07 -0.0065700534 0 10009300 -0.006570057 -0.006570057 -8.125795e-07 -2.5668648e-06 5.9476919e-07 -4.6564295e-07 -0.006570057 0 10009400 -0.0065700604 -0.0065700604 -7.8800886e-07 -2.5096176e-06 5.8391906e-07 -4.3832801e-07 -0.0065700604 0 10009500 -0.0065700638 -0.0065700638 -7.6449022e-07 -2.4538902e-06 5.7318416e-07 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-1.7041717e-07 -5.8325349e-07 1.3602814e-07 -6.4026159e-08 -0.0065701769 0 10017700 -0.0065701776 -0.0065701776 -1.6856905e-07 -5.7570663e-07 1.3406434e-07 -6.4064869e-08 -0.0065701776 0 10017800 -0.0065701783 -0.0065701783 -1.6675975e-07 -5.68317e-07 1.3214179e-07 -6.4104023e-08 -0.0065701783 0 10017900 -0.006570179 -0.006570179 -1.6498812e-07 -5.6108065e-07 1.3025954e-07 -6.4143238e-08 -0.006570179 0 10018000 -0.0065701797 -0.0065701797 -1.6325311e-07 -5.5399375e-07 1.2841661e-07 -6.41822e-08 -0.0065701797 0 10018100 -0.0065701803 -0.0065701803 -1.6155369e-07 -5.4705256e-07 1.2661206e-07 -6.4220583e-08 -0.0065701803 0 10018200 -0.006570181 -0.006570181 -1.5988886e-07 -5.4025347e-07 1.2484499e-07 -6.4258106e-08 -0.006570181 0 10018300 -0.0065701817 -0.0065701817 -1.5825766e-07 -5.3359292e-07 1.2311448e-07 -6.4294549e-08 -0.0065701817 0 10018400 -0.0065701823 -0.0065701823 -1.5665915e-07 -5.2706748e-07 1.2141967e-07 -6.4329641e-08 -0.0065701823 0 10018500 -0.006570183 -0.006570183 -1.5509244e-07 -5.2067383e-07 1.1975971e-07 -6.4363193e-08 -0.006570183 0 10018600 -0.0065701836 -0.0065701836 -1.5355666e-07 -5.1440872e-07 1.1813377e-07 -6.4395034e-08 -0.0065701836 0 10018700 -0.0065701843 -0.0065701843 -1.5205096e-07 -5.0826895e-07 1.1654103e-07 -6.4424978e-08 -0.0065701843 0 10018800 -0.0065701849 -0.0065701849 -1.5057456e-07 -5.0225147e-07 1.149807e-07 -6.4452896e-08 -0.0065701849 0 10018900 -0.0065701856 -0.0065701856 -1.4912663e-07 -4.9635327e-07 1.1345203e-07 -6.4478633e-08 -0.0065701856 0 10018972 -0.006570186 -0.006570186 -1.4810134e-07 -4.9217879e-07 1.1237054e-07 -6.4495775e-08 -0.006570186 0 Loop time of 43.6984 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065700388794 -0.00657018600266 -0.00657018600893 Force two-norm initial, final = 2.94394e-05 2.50438e-06 Force max component initial, final = 2.25889e-05 5.61117e-07 Final line search alpha, max atom move = 1 5.61117e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.269 | 39.269 | 39.269 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1462 | 1.1462 | 1.1462 | 0.0 | 2.62 Output | 0.003448 | 0.003448 | 0.003448 | 0.0 | 0.01 Modify | 0.027103 | 0.027103 | 0.027103 | 0.0 | 0.06 Other | | 3.253 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10018972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10018972 -0.0065717531 -0.0065717531 -0.0020490668 0.0053244136 -0.00461844 -0.006853174 -0.0065717531 0 10019000 -0.0065717589 -0.0065717589 -3.6738863e-05 0.0012075949 -0.00071157723 -0.00060623424 -0.0065717589 0 10019100 -0.006571762 -0.006571762 -6.1285749e-07 1.7465238e-06 -2.7952455e-06 -7.8985079e-07 -0.006571762 0 10019200 -0.006571765 -0.006571765 -5.9639523e-07 -1.0571655e-06 -2.4309809e-07 -4.8892209e-07 -0.006571765 0 10019300 -0.0065717678 -0.0065717678 -5.7934165e-07 -1.0410091e-06 -2.2940313e-07 -4.6761276e-07 -0.0065717678 0 10019400 -0.0065717706 -0.0065717706 -5.6301874e-07 -1.0179437e-06 -2.2340788e-07 -4.4770468e-07 -0.0065717706 0 10019500 -0.0065717732 -0.0065717732 -5.4739306e-07 -9.9551714e-07 -2.1766938e-07 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-1.3706906e-07 -2.3584062e-07 -5.6169434e-08 -1.1919714e-07 -0.0065718815 0 10028500 -0.0065718822 -0.0065718822 -1.359281e-07 -2.3329411e-07 -5.5685639e-08 -1.1880455e-07 -0.0065718822 0 10028600 -0.0065718829 -0.0065718829 -1.3480785e-07 -2.3079697e-07 -5.5210637e-08 -1.1841596e-07 -0.0065718829 0 10028700 -0.0065718836 -0.0065718836 -1.3370777e-07 -2.2834796e-07 -5.4744192e-08 -1.1803117e-07 -0.0065718836 0 10028800 -0.0065718843 -0.0065718843 -1.3262733e-07 -2.2594592e-07 -5.4286093e-08 -1.1764998e-07 -0.0065718843 0 10028900 -0.006571885 -0.006571885 -1.3156603e-07 -2.2358972e-07 -5.3836132e-08 -1.1727223e-07 -0.006571885 0 10028972 -0.0065718854 -0.0065718854 -1.3081345e-07 -2.2192099e-07 -5.351708e-08 -1.1700228e-07 -0.0065718854 0 Loop time of 43.5059 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657175312557 -0.00657188542995 -0.00657188543663 Force two-norm initial, final = 2.65387e-05 2.58629e-06 Force max component initial, final = 1.80849e-05 5.5411e-07 Final line search alpha, max atom move = 1 5.5411e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.332 | 39.332 | 39.332 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.104 | 1.104 | 1.104 | 0.0 | 2.54 Output | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.05 Modify | 0.047546 | 0.047546 | 0.047546 | 0.0 | 0.11 Other | | 2.999 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10028972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028972 -0.006572939 -0.006572939 -0.0013774558 0.004766861 -0.0050127098 -0.0038865185 -0.006572939 0 10029000 -0.0065729429 -0.0065729429 -2.4711927e-05 0.0010712336 -0.00081773283 -0.00032763657 -0.0065729429 0 10029100 -0.0065729446 -0.0065729446 -3.1966551e-07 2.7841632e-06 -3.2883671e-06 -4.5479265e-07 -0.0065729446 0 10029200 -0.0065729462 -0.0065729462 -3.130825e-07 6.8559125e-08 -7.4248714e-07 -2.653195e-07 -0.0065729462 0 10029300 -0.0065729478 -0.0065729478 -3.060265e-07 6.0037274e-08 -7.2013046e-07 -2.5798633e-07 -0.0065729478 0 10029400 -0.0065729493 -0.0065729493 -2.9925121e-07 5.8871806e-08 -7.0536737e-07 -2.5125806e-07 -0.0065729493 0 10029500 -0.0065729508 -0.0065729508 -2.9274485e-07 5.7727621e-08 -6.9103073e-07 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6.1647897e-09 -2.0805557e-07 -1.2785986e-07 -0.0065730223 0 10037700 -0.0065730229 -0.0065730229 -1.0918e-07 5.9383127e-09 -2.0600019e-07 -1.2747811e-07 -0.0065730229 0 10037800 -0.0065730236 -0.0065730236 -1.0845523e-07 5.7170946e-09 -2.0398406e-07 -1.2709874e-07 -0.0065730236 0 10037900 -0.0065730242 -0.0065730242 -1.0774229e-07 5.5010137e-09 -2.0200621e-07 -1.2672168e-07 -0.0065730242 0 10038000 -0.0065730248 -0.0065730248 -1.0704086e-07 5.2899418e-09 -2.0006568e-07 -1.2634684e-07 -0.0065730248 0 10038100 -0.0065730254 -0.0065730254 -1.0635066e-07 5.0837433e-09 -1.9816157e-07 -1.2597414e-07 -0.0065730254 0 10038200 -0.006573026 -0.006573026 -1.0567139e-07 4.8823183e-09 -1.9629299e-07 -1.2560351e-07 -0.006573026 0 10038300 -0.0065730266 -0.0065730266 -1.0500281e-07 4.6855445e-09 -1.9445906e-07 -1.252349e-07 -0.0065730266 0 10038400 -0.0065730272 -0.0065730272 -1.0434463e-07 4.4933104e-09 -1.9265896e-07 -1.2486823e-07 -0.0065730272 0 10038500 -0.0065730278 -0.0065730278 -1.0369661e-07 4.3054994e-09 -1.9089186e-07 -1.2450345e-07 -0.0065730278 0 10038600 -0.0065730284 -0.0065730284 -1.0305849e-07 4.1220118e-09 -1.8915697e-07 -1.2414052e-07 -0.0065730284 0 10038700 -0.006573029 -0.006573029 -1.0243004e-07 3.9427579e-09 -1.874535e-07 -1.2377938e-07 -0.006573029 0 10038800 -0.0065730296 -0.0065730296 -1.0181105e-07 3.7675811e-09 -1.8578073e-07 -1.2341999e-07 -0.0065730296 0 10038900 -0.0065730301 -0.0065730301 -1.0120126e-07 3.596431e-09 -1.8413789e-07 -1.2306232e-07 -0.0065730301 0 10038972 -0.0065730306 -0.0065730306 -1.007678e-07 3.4756344e-09 -1.829732e-07 -1.2280584e-07 -0.0065730306 0 Loop time of 43.544 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657293901361 -0.00657303054728 -0.00657303055308 Force two-norm initial, final = 2.13261e-05 2.40857e-06 Force max component initial, final = 1.32262e-05 4.71144e-07 Final line search alpha, max atom move = 1 4.71144e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.202 | 39.202 | 39.202 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84452 | 0.84452 | 0.84452 | 0.0 | 1.94 Output | 0.023899 | 0.023899 | 0.023899 | 0.0 | 0.05 Modify | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.24 Other | | 3.369 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10038972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10038972 -0.0065728196 -0.0065728196 0.000316935 0.0047795773 -0.0046693212 0.00084054897 -0.0065728196 0 10039000 -0.0065728223 -0.0065728223 5.0724744e-06 0.00088543138 -0.0009279282 5.771424e-05 -0.0065728223 0 10039100 -0.006572823 -0.006572823 -7.8041526e-08 2.5402041e-06 -2.5965507e-06 -1.7777803e-07 -0.006572823 0 10039200 -0.0065728235 -0.0065728235 -7.8198283e-08 4.3405809e-08 -1.3726229e-07 -1.4073837e-07 -0.0065728235 0 10039300 -0.006572824 -0.006572824 -7.8061424e-08 3.7892262e-08 -1.3265503e-07 -1.394215e-07 -0.006572824 0 10039400 -0.0065728246 -0.0065728246 -7.7921902e-08 3.9207183e-08 -1.3464893e-07 -1.3832396e-07 -0.0065728246 0 10039500 -0.0065728251 -0.0065728251 -7.7780491e-08 4.0486103e-08 -1.3657136e-07 -1.3725621e-07 -0.0065728251 0 10039600 -0.0065728256 -0.0065728256 -7.7637166e-08 4.1712087e-08 -1.3840705e-07 -1.3621654e-07 -0.0065728256 0 10039700 -0.0065728261 -0.0065728261 -7.7491956e-08 4.2886868e-08 -1.4015892e-07 -1.3520382e-07 -0.0065728261 0 10039800 -0.0065728266 -0.0065728266 -7.7344852e-08 4.4012265e-08 -1.4182983e-07 -1.3421699e-07 -0.0065728266 0 10039900 -0.0065728271 -0.0065728271 -7.7195893e-08 4.5089957e-08 -1.4342256e-07 -1.3325508e-07 -0.0065728271 0 10040000 -0.0065728277 -0.0065728277 -7.7045082e-08 4.6121621e-08 -1.4493976e-07 -1.3231711e-07 -0.0065728277 0 10040100 -0.0065728282 -0.0065728282 -7.689246e-08 4.7108836e-08 -1.4638405e-07 -1.3140216e-07 -0.0065728282 0 10040200 -0.0065728287 -0.0065728287 -7.6738042e-08 4.8053161e-08 -1.4775792e-07 -1.3050936e-07 -0.0065728287 0 10040300 -0.0065728292 -0.0065728292 -7.6581886e-08 4.8956066e-08 -1.4906381e-07 -1.2963792e-07 -0.0065728292 0 10040400 -0.0065728297 -0.0065728297 -7.6424004e-08 4.9819014e-08 -1.5030404e-07 -1.2878699e-07 -0.0065728297 0 10040500 -0.0065728302 -0.0065728302 -7.6264465e-08 5.0643364e-08 -1.5148091e-07 -1.2795585e-07 -0.0065728302 0 10040600 -0.0065728307 -0.0065728307 -7.6103291e-08 5.1430485e-08 -1.5259658e-07 -1.2714378e-07 -0.0065728307 0 10040700 -0.0065728312 -0.0065728312 -7.5940534e-08 5.2181658e-08 -1.536532e-07 -1.2635006e-07 -0.0065728312 0 10040800 -0.0065728317 -0.0065728317 -7.5776256e-08 5.2898132e-08 -1.5465282e-07 -1.2557408e-07 -0.0065728317 0 10040900 -0.0065728322 -0.0065728322 -7.5610478e-08 5.358114e-08 -1.5559741e-07 -1.2481517e-07 -0.0065728322 0 10041000 -0.0065728326 -0.0065728326 -7.5443273e-08 5.4231816e-08 -1.564889e-07 -1.2407274e-07 -0.0065728326 0 10041100 -0.0065728331 -0.0065728331 -7.5274691e-08 5.4851306e-08 -1.5732915e-07 -1.2334623e-07 -0.0065728331 0 10041200 -0.0065728336 -0.0065728336 -7.5104765e-08 5.544071e-08 -1.5811995e-07 -1.2263506e-07 -0.0065728336 0 10041300 -0.0065728341 -0.0065728341 -7.4933567e-08 5.6001069e-08 -1.5886304e-07 -1.2193873e-07 -0.0065728341 0 10041400 -0.0065728346 -0.0065728346 -7.4761142e-08 5.6533393e-08 -1.5956009e-07 -1.2125673e-07 -0.0065728346 0 10041500 -0.0065728351 -0.0065728351 -7.4587542e-08 5.7038681e-08 -1.6021275e-07 -1.2058856e-07 -0.0065728351 0 10041600 -0.0065728355 -0.0065728355 -7.4412827e-08 5.751787e-08 -1.6082257e-07 -1.1993378e-07 -0.0065728355 0 10041700 -0.006572836 -0.006572836 -7.423704e-08 5.7971888e-08 -1.6139107e-07 -1.1929194e-07 -0.006572836 0 10041800 -0.0065728365 -0.0065728365 -7.4060238e-08 5.8401617e-08 -1.6191973e-07 -1.186626e-07 -0.0065728365 0 10041900 -0.006572837 -0.006572837 -7.3882473e-08 5.8807904e-08 -1.6240996e-07 -1.1804536e-07 -0.006572837 0 10042000 -0.0065728374 -0.0065728374 -7.3703796e-08 5.9191594e-08 -1.6286314e-07 -1.1743984e-07 -0.0065728374 0 10042100 -0.0065728379 -0.0065728379 -7.3524264e-08 5.9553466e-08 -1.632806e-07 -1.1684566e-07 -0.0065728379 0 10042200 -0.0065728384 -0.0065728384 -7.3343917e-08 5.9894317e-08 -1.6366362e-07 -1.1626245e-07 -0.0065728384 0 10042300 -0.0065728389 -0.0065728389 -7.3162811e-08 6.0214876e-08 -1.6401344e-07 -1.1568987e-07 -0.0065728389 0 10042400 -0.0065728393 -0.0065728393 -7.2981001e-08 6.051587e-08 -1.6433127e-07 -1.151276e-07 -0.0065728393 0 10042500 -0.0065728398 -0.0065728398 -7.2798525e-08 6.0797993e-08 -1.6461826e-07 -1.145753e-07 -0.0065728398 0 10042600 -0.0065728402 -0.0065728402 -7.2615439e-08 6.1061924e-08 -1.6487555e-07 -1.1403269e-07 -0.0065728402 0 10042700 -0.0065728407 -0.0065728407 -7.2431785e-08 6.1308299e-08 -1.6510421e-07 -1.1349945e-07 -0.0065728407 0 10042800 -0.0065728412 -0.0065728412 -7.2247607e-08 6.1537767e-08 -1.6530528e-07 -1.1297531e-07 -0.0065728412 0 10042900 -0.0065728416 -0.0065728416 -7.2062949e-08 6.1750929e-08 -1.6547979e-07 -1.1245998e-07 -0.0065728416 0 10043000 -0.0065728421 -0.0065728421 -7.1877865e-08 6.194836e-08 -1.6562873e-07 -1.1195322e-07 -0.0065728421 0 10043100 -0.0065728425 -0.0065728425 -7.1692385e-08 6.2130643e-08 -1.6575303e-07 -1.1145477e-07 -0.0065728425 0 10043200 -0.006572843 -0.006572843 -7.1506556e-08 6.2298323e-08 -1.6585361e-07 -1.1096438e-07 -0.006572843 0 10043300 -0.0065728434 -0.0065728434 -7.1320418e-08 6.2451925e-08 -1.6593135e-07 -1.1048183e-07 -0.0065728434 0 10043400 -0.0065728439 -0.0065728439 -7.1134011e-08 6.2591965e-08 -1.6598712e-07 -1.1000688e-07 -0.0065728439 0 10043500 -0.0065728443 -0.0065728443 -7.0947384e-08 6.2718929e-08 -1.6602175e-07 -1.0953933e-07 -0.0065728443 0 10043600 -0.0065728448 -0.0065728448 -7.0760557e-08 6.2833307e-08 -1.6603602e-07 -1.0907896e-07 -0.0065728448 0 10043700 -0.0065728452 -0.0065728452 -7.0573576e-08 6.2935557e-08 -1.6603072e-07 -1.0862557e-07 -0.0065728452 0 10043800 -0.0065728457 -0.0065728457 -7.0386472e-08 6.3026128e-08 -1.6600659e-07 -1.0817896e-07 -0.0065728457 0 10043900 -0.0065728461 -0.0065728461 -7.0199283e-08 6.3105445e-08 -1.6596435e-07 -1.0773894e-07 -0.0065728461 0 10044000 -0.0065728466 -0.0065728466 -7.0012048e-08 6.3173921e-08 -1.6590471e-07 -1.0730536e-07 -0.0065728466 0 10044100 -0.006572847 -0.006572847 -6.9824785e-08 6.3231977e-08 -1.6582833e-07 -1.06878e-07 -0.006572847 0 10044200 -0.0065728474 -0.0065728474 -6.9637536e-08 6.3279983e-08 -1.6573586e-07 -1.0645673e-07 -0.0065728474 0 10044300 -0.0065728479 -0.0065728479 -6.9450333e-08 6.3318329e-08 -1.6562796e-07 -1.0604137e-07 -0.0065728479 0 10044400 -0.0065728483 -0.0065728483 -6.9263201e-08 6.334737e-08 -1.6550521e-07 -1.0563176e-07 -0.0065728483 0 10044500 -0.0065728487 -0.0065728487 -6.9076176e-08 6.3367447e-08 -1.6536821e-07 -1.0522777e-07 -0.0065728487 0 10044600 -0.0065728492 -0.0065728492 -6.8889274e-08 6.3378928e-08 -1.6521752e-07 -1.0482923e-07 -0.0065728492 0 10044700 -0.0065728496 -0.0065728496 -6.8702522e-08 6.3382113e-08 -1.6505369e-07 -1.0443598e-07 -0.0065728496 0 10044800 -0.00657285 -0.00657285 -6.851596e-08 6.337734e-08 -1.6487726e-07 -1.0404795e-07 -0.00657285 0 10044900 -0.0065728505 -0.0065728505 -6.8329597e-08 6.3364899e-08 -1.6468874e-07 -1.0366495e-07 -0.0065728505 0 10045000 -0.0065728509 -0.0065728509 -6.8143465e-08 6.3345098e-08 -1.6448862e-07 -1.0328688e-07 -0.0065728509 0 10045100 -0.0065728513 -0.0065728513 -6.7957585e-08 6.3318219e-08 -1.6427738e-07 -1.0291359e-07 -0.0065728513 0 10045200 -0.0065728517 -0.0065728517 -6.7771985e-08 6.3284519e-08 -1.6405549e-07 -1.0254499e-07 -0.0065728517 0 10045300 -0.0065728522 -0.0065728522 -6.7586679e-08 6.3244299e-08 -1.6382338e-07 -1.0218096e-07 -0.0065728522 0 10045400 -0.0065728526 -0.0065728526 -6.7401692e-08 6.3197795e-08 -1.6358149e-07 -1.0182138e-07 -0.0065728526 0 10045500 -0.006572853 -0.006572853 -6.721704e-08 6.3145258e-08 -1.6333025e-07 -1.0146613e-07 -0.006572853 0 10045600 -0.0065728534 -0.0065728534 -6.7032746e-08 6.3086931e-08 -1.6307005e-07 -1.0111512e-07 -0.0065728534 0 10045700 -0.0065728539 -0.0065728539 -6.6848823e-08 6.3023047e-08 -1.6280127e-07 -1.0076825e-07 -0.0065728539 0 10045800 -0.0065728543 -0.0065728543 -6.6665302e-08 6.2953822e-08 -1.625243e-07 -1.0042542e-07 -0.0065728543 0 10045900 -0.0065728547 -0.0065728547 -6.6482182e-08 6.287949e-08 -1.622395e-07 -1.0008654e-07 -0.0065728547 0 10046000 -0.0065728551 -0.0065728551 -6.6299495e-08 6.2800243e-08 -1.6194722e-07 -9.9751511e-08 -0.0065728551 0 10046100 -0.0065728555 -0.0065728555 -6.611724e-08 6.2716296e-08 -1.6164779e-07 -9.9420228e-08 -0.0065728555 0 10046200 -0.0065728559 -0.0065728559 -6.5935451e-08 6.2627843e-08 -1.6134154e-07 -9.9092658e-08 -0.0065728559 0 10046300 -0.0065728563 -0.0065728563 -6.5754124e-08 6.2535062e-08 -1.6102878e-07 -9.8768651e-08 -0.0065728563 0 10046400 -0.0065728568 -0.0065728568 -6.5573286e-08 6.2438144e-08 -1.6070983e-07 -9.8448167e-08 -0.0065728568 0 10046500 -0.0065728572 -0.0065728572 -6.5392944e-08 6.2337263e-08 -1.6038498e-07 -9.8131112e-08 -0.0065728572 0 10046600 -0.0065728576 -0.0065728576 -6.5213115e-08 6.223259e-08 -1.6005451e-07 -9.7817426e-08 -0.0065728576 0 10046700 -0.006572858 -0.006572858 -6.5033799e-08 6.2124293e-08 -1.5971868e-07 -9.7507009e-08 -0.006572858 0 10046800 -0.0065728584 -0.0065728584 -6.485502e-08 6.2012516e-08 -1.5937777e-07 -9.7199803e-08 -0.0065728584 0 10046900 -0.0065728588 -0.0065728588 -6.4676787e-08 6.1897429e-08 -1.5903203e-07 -9.6895756e-08 -0.0065728588 0 10047000 -0.0065728592 -0.0065728592 -6.4499105e-08 6.1779172e-08 -1.5868172e-07 -9.659477e-08 -0.0065728592 0 10047100 -0.0065728596 -0.0065728596 -6.4321984e-08 6.1657892e-08 -1.5832705e-07 -9.6296796e-08 -0.0065728596 0 10047200 -0.00657286 -0.00657286 -6.4145441e-08 6.1533726e-08 -1.5796827e-07 -9.6001782e-08 -0.00657286 0 10047300 -0.0065728604 -0.0065728604 -6.3969477e-08 6.1406792e-08 -1.576056e-07 -9.5709621e-08 -0.0065728604 0 10047400 -0.0065728608 -0.0065728608 -6.3794099e-08 6.1277242e-08 -1.5723923e-07 -9.5420305e-08 -0.0065728608 0 10047500 -0.0065728612 -0.0065728612 -6.3619324e-08 6.1145181e-08 -1.568694e-07 -9.5133753e-08 -0.0065728612 0 10047600 -0.0065728616 -0.0065728616 -6.344515e-08 6.1010747e-08 -1.5649629e-07 -9.4849906e-08 -0.0065728616 0 10047700 -0.006572862 -0.006572862 -6.3271591e-08 6.0874035e-08 -1.561201e-07 -9.456871e-08 -0.006572862 0 10047800 -0.0065728624 -0.0065728624 -6.3098649e-08 6.0735172e-08 -1.5574099e-07 -9.4290128e-08 -0.0065728624 0 10047900 -0.0065728628 -0.0065728628 -6.2926331e-08 6.059426e-08 -1.5535917e-07 -9.4014084e-08 -0.0065728628 0 10048000 -0.0065728632 -0.0065728632 -6.2754646e-08 6.0451404e-08 -1.5497479e-07 -9.3740546e-08 -0.0065728632 0 10048100 -0.0065728635 -0.0065728635 -6.2583594e-08 6.0306707e-08 -1.5458803e-07 -9.3469456e-08 -0.0065728635 0 10048200 -0.0065728639 -0.0065728639 -6.2413182e-08 6.016026e-08 -1.5419905e-07 -9.3200759e-08 -0.0065728639 0 10048300 -0.0065728643 -0.0065728643 -6.2243418e-08 6.0012155e-08 -1.5380798e-07 -9.2934427e-08 -0.0065728643 0 10048400 -0.0065728647 -0.0065728647 -6.20743e-08 5.9862497e-08 -1.53415e-07 -9.26704e-08 -0.0065728647 0 10048500 -0.0065728651 -0.0065728651 -6.1905842e-08 5.9711352e-08 -1.5302023e-07 -9.2408651e-08 -0.0065728651 0 10048600 -0.0065728655 -0.0065728655 -6.1738036e-08 5.9558817e-08 -1.5262381e-07 -9.2149115e-08 -0.0065728655 0 10048700 -0.0065728659 -0.0065728659 -6.1570906e-08 5.9404963e-08 -1.522259e-07 -9.1891785e-08 -0.0065728659 0 10048800 -0.0065728662 -0.0065728662 -6.1404422e-08 5.924988e-08 -1.5182658e-07 -9.1636562e-08 -0.0065728662 0 10048900 -0.0065728666 -0.0065728666 -6.1238606e-08 5.9093653e-08 -1.5142601e-07 -9.1383459e-08 -0.0065728666 0 10048972 -0.0065728669 -0.0065728669 -6.1119647e-08 5.8980473e-08 -1.511369e-07 -9.1202519e-08 -0.0065728669 0 Loop time of 43.57 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657281955004 -0.00657286690169 -0.0065728669055 Force two-norm initial, final = 1.7917e-05 1.95176e-06 Force max component initial, final = 1.26099e-05 3.55636e-07 Final line search alpha, max atom move = 1 3.55636e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92146 | 0.92146 | 0.92146 | 0.0 | 2.11 Output | 0.0035355 | 0.0035355 | 0.0035355 | 0.0 | 0.01 Modify | 0.092446 | 0.092446 | 0.092446 | 0.0 | 0.21 Other | | 3.032 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10048972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10048972 -0.0065712079 -0.0065712079 0.002204517 0.004149327 -0.0042321993 0.0066964232 -0.0065712079 0 10049000 -0.0065712122 -0.0065712122 3.8196513e-05 0.00056841793 -0.0010112819 0.00055745355 -0.0065712122 0 10049100 -0.0065712139 -0.0065712139 -1.6467091e-08 5.7564885e-07 6.5257628e-08 -6.9030775e-07 -0.0065712139 0 10049200 -0.0065712155 -0.0065712155 -1.2161001e-08 -1.3947961e-06 2.1926124e-06 -8.342993e-07 -0.0065712155 0 10049300 -0.006571217 -0.006571217 -8.238e-09 -1.3575091e-06 2.1335808e-06 -8.0078568e-07 -0.006571217 0 10049400 -0.0065712184 -0.0065712184 -4.7045823e-09 -1.3159524e-06 2.0709242e-06 -7.6908558e-07 -0.0065712184 0 10049500 -0.0065712198 -0.0065712198 -1.5308539e-09 -1.2757944e-06 2.0101837e-06 -7.3898184e-07 -0.0065712198 0 10049600 -0.0065712211 -0.0065712211 1.3106193e-09 -1.2369967e-06 1.9513118e-06 -7.1038325e-07 -0.0065712211 0 10049700 -0.0065712223 -0.0065712223 3.845322e-09 -1.1995074e-06 1.8942482e-06 -6.832048e-07 -0.0065712223 0 10049800 -0.0065712235 -0.0065712235 6.0969155e-09 -1.1632771e-06 1.8389345e-06 -6.5736667e-07 -0.0065712235 0 10049900 -0.0065712246 -0.0065712246 8.0874203e-09 -1.1282581e-06 1.7853142e-06 -6.3279385e-07 -0.0065712246 0 10050000 -0.0065712257 -0.0065712257 9.8372665e-09 -1.094405e-06 1.7333328e-06 -6.0941591e-07 -0.0065712257 0 10050100 -0.0065712267 -0.0065712267 1.1365447e-08 -1.0616744e-06 1.6829374e-06 -5.8716666e-07 -0.0065712267 0 10050200 -0.0065712277 -0.0065712277 1.268958e-08 -1.0300246e-06 1.6340772e-06 -5.6598391e-07 -0.0065712277 0 10050300 -0.0065712287 -0.0065712287 1.382604e-08 -9.9941547e-07 1.5867028e-06 -5.4580918e-07 -0.0065712287 0 10050400 -0.0065712296 -0.0065712296 1.479003e-08 -9.698089e-07 1.5407665e-06 -5.2658749e-07 -0.0065712296 0 10050500 -0.0065712304 -0.0065712304 1.559564e-08 -9.4116815e-07 1.4962222e-06 -5.0826715e-07 -0.0065712304 0 10050600 -0.0065712313 -0.0065712313 1.6255964e-08 -9.1345803e-07 1.4530254e-06 -4.9079951e-07 -0.0065712313 0 10050700 -0.0065712321 -0.0065712321 1.6783151e-08 -8.8664479e-07 1.411133e-06 -4.741388e-07 -0.0065712321 0 10050800 -0.0065712329 -0.0065712329 1.7188447e-08 -8.6069608e-07 1.3705034e-06 -4.5824198e-07 -0.0065712329 0 10050900 -0.0065712336 -0.0065712336 1.7482307e-08 -8.355808e-07 1.3310962e-06 -4.4306848e-07 -0.0065712336 0 10051000 -0.0065712343 -0.0065712343 1.7674407e-08 -8.1126917e-07 1.2928726e-06 -4.2858016e-07 -0.0065712343 0 10051100 -0.006571235 -0.006571235 1.7773719e-08 -7.8773255e-07 1.2557947e-06 -4.1474104e-07 -0.006571235 0 10051200 -0.0065712357 -0.0065712357 1.7788558e-08 -7.6494345e-07 1.2198264e-06 -4.0151727e-07 -0.0065712357 0 10051300 -0.0065712363 -0.0065712363 1.7726606e-08 -7.428755e-07 1.1849323e-06 -3.8887695e-07 -0.0065712363 0 10051400 -0.006571237 -0.006571237 1.7595011e-08 -7.2150332e-07 1.1510783e-06 -3.7678998e-07 -0.006571237 0 10051500 -0.0065712376 -0.0065712376 1.7400354e-08 -7.0080258e-07 1.1182316e-06 -3.6522801e-07 -0.0065712376 0 10051600 -0.0065712382 -0.0065712382 1.7148746e-08 -6.8074982e-07 1.0863604e-06 -3.541643e-07 -0.0065712382 0 10051700 -0.0065712387 -0.0065712387 1.6845822e-08 -6.6132258e-07 1.0554337e-06 -3.4357365e-07 -0.0065712387 0 10051800 -0.0065712393 -0.0065712393 1.64968e-08 -6.4249921e-07 1.0254218e-06 -3.3343223e-07 -0.0065712393 0 10051900 -0.0065712398 -0.0065712398 1.6106506e-08 -6.2425889e-07 9.9629601e-07 -3.237176e-07 -0.0065712398 0 10052000 -0.0065712403 -0.0065712403 1.5679369e-08 -6.0658163e-07 9.6802831e-07 -3.1440857e-07 -0.0065712403 0 10052100 -0.0065712408 -0.0065712408 1.5219523e-08 -5.8944816e-07 9.4059183e-07 -3.054851e-07 -0.0065712408 0 10052200 -0.0065712413 -0.0065712413 1.4730734e-08 -5.7283998e-07 9.1396047e-07 -2.9692829e-07 -0.0065712413 0 10052300 -0.0065712418 -0.0065712418 1.4216514e-08 -5.5673923e-07 8.8810903e-07 -2.8872025e-07 -0.0065712418 0 10052400 -0.0065712423 -0.0065712423 1.3680063e-08 -5.411288e-07 8.6301312e-07 -2.8084413e-07 -0.0065712423 0 10052500 -0.0065712427 -0.0065712427 1.3124346e-08 -5.2599214e-07 8.3864914e-07 -2.7328395e-07 -0.0065712427 0 10052600 -0.0065712431 -0.0065712431 1.2552095e-08 -5.1131337e-07 8.1499427e-07 -2.6602461e-07 -0.0065712431 0 10052700 -0.0065712436 -0.0065712436 1.1965804e-08 -4.9707717e-07 7.9202642e-07 -2.5905184e-07 -0.0065712436 0 10052800 -0.006571244 -0.006571244 1.1367785e-08 -4.8326877e-07 7.6972425e-07 -2.5235212e-07 -0.006571244 0 10052900 -0.0065712444 -0.0065712444 1.0760126e-08 -4.6987399e-07 7.4806706e-07 -2.4591269e-07 -0.0065712444 0 10053000 -0.0065712448 -0.0065712448 1.0144783e-08 -4.5687913e-07 7.2703489e-07 -2.3972141e-07 -0.0065712448 0 10053100 -0.0065712452 -0.0065712452 9.5235144e-09 -4.4427099e-07 7.0660837e-07 -2.3376684e-07 -0.0065712452 0 10053200 -0.0065712456 -0.0065712456 8.8979501e-09 -4.3203686e-07 6.867688e-07 -2.2803809e-07 -0.0065712456 0 10053300 -0.0065712459 -0.0065712459 8.2695469e-09 -4.201645e-07 6.6749805e-07 -2.2252492e-07 -0.0065712459 0 10053400 -0.0065712463 -0.0065712463 7.6396714e-09 -4.0864206e-07 6.487786e-07 -2.1721753e-07 -0.0065712463 0 10053500 -0.0065712467 -0.0065712467 7.009546e-09 -3.9745819e-07 6.305935e-07 -2.1210668e-07 -0.0065712467 0 10053600 -0.006571247 -0.006571247 6.3802804e-09 -3.8660187e-07 6.1292633e-07 -2.0718362e-07 -0.006571247 0 10053700 -0.0065712474 -0.0065712474 5.7528925e-09 -3.7606252e-07 5.957612e-07 -2.0244e-07 -0.0065712474 0 10053800 -0.0065712477 -0.0065712477 5.1283008e-09 -3.6582991e-07 5.7908276e-07 -1.9786794e-07 -0.0065712477 0 10053900 -0.0065712481 -0.0065712481 4.5073222e-09 -3.558942e-07 5.628761e-07 -1.9345993e-07 -0.0065712481 0 10054000 -0.0065712484 -0.0065712484 3.890723e-09 -3.4624584e-07 5.4712686e-07 -1.8920884e-07 -0.0065712484 0 10054100 -0.0065712487 -0.0065712487 3.2791429e-09 -3.368757e-07 5.3182107e-07 -1.8510795e-07 -0.0065712487 0 10054200 -0.006571249 -0.006571249 2.6732049e-09 -3.2777487e-07 5.1694527e-07 -1.8115079e-07 -0.006571249 0 10054300 -0.0065712493 -0.0065712493 2.0734445e-09 -3.1893482e-07 5.024864e-07 -1.7733125e-07 -0.0065712493 0 10054400 -0.0065712497 -0.0065712497 1.4803314e-09 -3.1034728e-07 4.884318e-07 -1.7364353e-07 -0.0065712497 0 10054500 -0.00657125 -0.00657125 8.9427714e-10 -3.0200431e-07 4.7476925e-07 -1.7008211e-07 -0.00657125 0 10054600 -0.0065712503 -0.0065712503 3.1567067e-10 -2.9389817e-07 4.6148691e-07 -1.6664173e-07 -0.0065712503 0 10054700 -0.0065712506 -0.0065712506 -2.5517868e-10 -2.8602144e-07 4.485733e-07 -1.6331739e-07 -0.0065712506 0 10054800 -0.0065712509 -0.0065712509 -8.1798476e-10 -2.7836696e-07 4.3601733e-07 -1.6010432e-07 -0.0065712509 0 10054900 -0.0065712511 -0.0065712511 -1.3725115e-09 -2.7092778e-07 4.2380824e-07 -1.5699799e-07 -0.0065712511 0 10055000 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10056800 -0.0065712561 -0.0065712561 -1.0215717e-08 -1.6278446e-07 2.4567635e-07 -1.1353904e-07 -0.0065712561 0 10056900 -0.0065712564 -0.0065712564 -1.0592909e-08 -1.5850222e-07 2.3860046e-07 -1.1187696e-07 -0.0065712564 0 10057000 -0.0065712566 -0.0065712566 -1.0961831e-08 -1.5433286e-07 2.3170972e-07 -1.1026235e-07 -0.0065712566 0 10057100 -0.0065712568 -0.0065712568 -1.1322589e-08 -1.5027308e-07 2.2499882e-07 -1.0869351e-07 -0.0065712568 0 10057200 -0.0065712571 -0.0065712571 -1.1675291e-08 -1.4631964e-07 2.1846261e-07 -1.0716884e-07 -0.0065712571 0 10057300 -0.0065712573 -0.0065712573 -1.2020074e-08 -1.4246945e-07 2.1209604e-07 -1.0568681e-07 -0.0065712573 0 10057400 -0.0065712576 -0.0065712576 -1.2357056e-08 -1.387195e-07 2.0589428e-07 -1.0424595e-07 -0.0065712576 0 10057500 -0.0065712578 -0.0065712578 -1.2686363e-08 -1.3506687e-07 1.9985261e-07 -1.0284483e-07 -0.0065712578 0 10057600 -0.006571258 -0.006571258 -1.3008118e-08 -1.3150873e-07 1.9396647e-07 -1.014821e-07 -0.006571258 0 10057700 -0.0065712582 -0.0065712582 -1.3322458e-08 -1.2804235e-07 1.8823143e-07 -1.0015645e-07 -0.0065712582 0 10057800 -0.0065712585 -0.0065712585 -1.3629515e-08 -1.2466509e-07 1.826432e-07 -9.8866654e-08 -0.0065712585 0 10057900 -0.0065712587 -0.0065712587 -1.3929409e-08 -1.2137438e-07 1.7719762e-07 -9.7611471e-08 -0.0065712587 0 10058000 -0.0065712589 -0.0065712589 -1.4222276e-08 -1.1816773e-07 1.7189068e-07 -9.6389775e-08 -0.0065712589 0 10058100 -0.0065712591 -0.0065712591 -1.4508251e-08 -1.1504274e-07 1.6671843e-07 -9.5200446e-08 -0.0065712591 0 10058200 -0.0065712594 -0.0065712594 -1.4787453e-08 -1.1199707e-07 1.6167712e-07 -9.4042407e-08 -0.0065712594 0 10058300 -0.0065712596 -0.0065712596 -1.5060024e-08 -1.0902847e-07 1.5676304e-07 -9.2914645e-08 -0.0065712596 0 10058400 -0.0065712598 -0.0065712598 -1.532609e-08 -1.0613474e-07 1.5197264e-07 -9.1816168e-08 -0.0065712598 0 10058500 -0.00657126 -0.00657126 -1.5585786e-08 -1.0331379e-07 1.4730247e-07 -9.0746041e-08 -0.00657126 0 10058600 -0.0065712603 -0.0065712603 -1.5839216e-08 -1.0056352e-07 1.4274918e-07 -8.9703307e-08 -0.0065712603 0 10058700 -0.0065712605 -0.0065712605 -1.6086535e-08 -9.788196e-08 1.3830949e-07 -8.8687138e-08 -0.0065712605 0 10058800 -0.0065712607 -0.0065712607 -1.6327857e-08 -9.5267187e-08 1.3398028e-07 -8.7696659e-08 -0.0065712607 0 10058900 -0.0065712609 -0.0065712609 -1.6563306e-08 -9.2717313e-08 1.2975846e-07 -8.6731068e-08 -0.0065712609 0 10058972 -0.0065712611 -0.0065712611 -1.672926e-08 -9.0920574e-08 1.267836e-07 -8.6050802e-08 -0.0065712611 0 Loop time of 43.6309 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657120785481 -0.00657126105858 -0.00657126106074 Force two-norm initial, final = 2.39622e-05 1.46658e-06 Force max component initial, final = 1.76673e-05 2.63982e-07 Final line search alpha, max atom move = 1 2.63982e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.62 | 39.62 | 39.62 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89277 | 0.89277 | 0.89277 | 0.0 | 2.05 Output | 0.019807 | 0.019807 | 0.019807 | 0.0 | 0.05 Modify | 0.080109 | 0.080109 | 0.080109 | 0.0 | 0.18 Other | | 3.018 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10058972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10058972 -0.0065680686 -0.0065680686 0.0041951369 0.003127336 -0.0035451799 0.013003255 -0.0065680686 0 10059000 -0.0065680784 -0.0065680784 7.3381715e-05 0.00016803356 -0.00104443 0.0010965415 -0.0065680784 0 10059100 -0.0065680848 -0.0065680848 -1.0957183e-07 -2.2148746e-06 4.6721163e-06 -2.7859572e-06 -0.0065680848 0 10059200 -0.0065680907 -0.0065680907 -8.7487573e-08 -3.4345708e-06 6.2431368e-06 -3.0710287e-06 -0.0065680907 0 10059300 -0.0065680963 -0.0065680963 -6.7034377e-08 -3.3296329e-06 6.0659281e-06 -2.9373984e-06 -0.0065680963 0 10059400 -0.0065681016 -0.0065681016 -4.8359359e-08 -3.2247643e-06 5.8905726e-06 -2.8108864e-06 -0.0065681016 0 10059500 -0.0065681066 -0.0065681066 -3.1327735e-08 -3.1238586e-06 5.7209597e-06 -2.6910843e-06 -0.0065681066 0 10059600 -0.0065681113 -0.0065681113 -1.5815303e-08 -3.0267513e-06 5.5568951e-06 -2.5775897e-06 -0.0065681113 0 10059700 -0.0065681158 -0.0065681158 -1.7069364e-09 -2.9332756e-06 5.3981818e-06 -2.470027e-06 -0.0065681158 0 10059800 -0.0065681201 -0.0065681201 1.1104164e-08 -2.8432731e-06 5.24463e-06 -2.3680445e-06 -0.0065681201 0 10059900 -0.0065681241 -0.0065681241 2.2717019e-08 -2.7565934e-06 5.0960576e-06 -2.2713131e-06 -0.0065681241 0 10060000 -0.0065681279 -0.0065681279 3.3223414e-08 -2.6730936e-06 4.9522888e-06 -2.179525e-06 -0.0065681279 0 10060100 -0.0065681316 -0.0065681316 4.2708487e-08 -2.592638e-06 4.813155e-06 -2.0923915e-06 -0.0065681316 0 10060200 -0.006568135 -0.006568135 5.1251148e-08 -2.5150975e-06 4.6784936e-06 -2.0096426e-06 -0.006568135 0 10060300 -0.0065681383 -0.0065681383 5.8924559e-08 -2.4403492e-06 4.5481481e-06 -1.9310253e-06 -0.0065681383 0 10060400 -0.0065681415 -0.0065681415 6.5796526e-08 -2.3682763e-06 4.4219681e-06 -1.8563023e-06 -0.0065681415 0 10060500 -0.0065681444 -0.0065681444 7.1929908e-08 -2.2987675e-06 4.2998087e-06 -1.7852514e-06 -0.0065681444 0 10060600 -0.0065681473 -0.0065681473 7.7382959e-08 -2.2317171e-06 4.1815302e-06 -1.7176642e-06 -0.0065681473 0 10060700 -0.00656815 -0.00656815 8.2209649e-08 -2.1670242e-06 4.0669984e-06 -1.6533453e-06 -0.00656815 0 10060800 -0.0065681525 -0.0065681525 8.6460012e-08 -2.1045926e-06 3.956084e-06 -1.5921113e-06 -0.0065681525 0 10060900 -0.006568155 -0.006568155 9.0180376e-08 -2.0443308e-06 3.8486622e-06 -1.5337903e-06 -0.006568155 0 10061000 -0.0065681573 -0.0065681573 9.3413657e-08 -1.9861514e-06 3.744613e-06 -1.4782207e-06 -0.0065681573 0 10061100 -0.0065681596 -0.0065681596 9.6199622e-08 -1.9299711e-06 3.6438209e-06 -1.425251e-06 -0.0065681596 0 10061200 -0.0065681617 -0.0065681617 9.8575084e-08 -1.8757105e-06 3.5461746e-06 -1.3747388e-06 -0.0065681617 0 10061300 -0.0065681638 -0.0065681638 1.0057414e-07 -1.8232937e-06 3.4515666e-06 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0 10064100 -0.0065681974 -0.0065681974 8.5822324e-08 -8.8032518e-07 1.7016943e-06 -5.639022e-07 -0.0065681974 0 10064200 -0.0065681981 -0.0065681981 8.4414554e-08 -8.5960239e-07 1.6622164e-06 -5.4937039e-07 -0.0065681981 0 10064300 -0.0065681988 -0.0065681988 8.3004329e-08 -8.3948616e-07 1.6238528e-06 -5.3535365e-07 -0.0065681988 0 10064400 -0.0065681994 -0.0065681994 8.1594204e-08 -8.1995601e-07 1.5865681e-06 -5.2182948e-07 -0.0065681994 0 10064500 -0.0065682001 -0.0065682001 8.0186481e-08 -8.0099223e-07 1.5503283e-06 -5.0877662e-07 -0.0065682001 0 10064600 -0.0065682007 -0.0065682007 7.8783248e-08 -7.8257588e-07 1.5151004e-06 -4.9617479e-07 -0.0065682007 0 10064700 -0.0065682013 -0.0065682013 7.7386383e-08 -7.646887e-07 1.4808527e-06 -4.8400481e-07 -0.0065682013 0 10064800 -0.0065682019 -0.0065682019 7.5997587e-08 -7.4731314e-07 1.4475543e-06 -4.7224839e-07 -0.0065682019 0 10064900 -0.0065682025 -0.0065682025 7.4618365e-08 -7.3043229e-07 1.4151756e-06 -4.608882e-07 -0.0065682025 0 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-0.0065682168 -0.0065682168 3.5319972e-08 -3.4291799e-07 6.6459607e-07 -2.1571817e-07 -0.0065682168 0 10068700 -0.0065682171 -0.0065682171 3.4584239e-08 -3.3672784e-07 6.5250115e-07 -2.120206e-07 -0.0065682171 0 10068800 -0.0065682173 -0.0065682173 3.3863149e-08 -3.3068462e-07 6.4069045e-07 -2.0841638e-07 -0.0065682173 0 10068900 -0.0065682176 -0.0065682176 3.3156439e-08 -3.2478414e-07 6.2915604e-07 -2.0490258e-07 -0.0065682176 0 10068972 -0.0065682178 -0.0065682178 3.2656358e-08 -3.206219e-07 6.2101798e-07 -2.02427e-07 -0.0065682178 0 Loop time of 43.678 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656806857461 -0.0065682177775 -0.00656821778006 Force two-norm initial, final = 3.74066e-05 1.60078e-06 Force max component initial, final = 3.43112e-05 2.90097e-07 Final line search alpha, max atom move = 1 2.90097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.382 | 39.382 | 39.382 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1945 | 1.1945 | 1.1945 | 0.0 | 2.73 Output | 0.003422 | 0.003422 | 0.003422 | 0.0 | 0.01 Modify | 0.051545 | 0.051545 | 0.051545 | 0.0 | 0.12 Other | | 3.046 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10068972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10068972 -0.0065636776 -0.0065636776 0.0059643085 0.0018526104 -0.0027271281 0.018767443 -0.0065636776 0 10069000 -0.0065636963 -0.0065636963 0.0001053222 -0.00024764421 -0.0010226933 0.0015863041 -0.0065636963 0 10069100 -0.0065637101 -0.0065637101 -1.8115863e-07 -4.1248396e-06 1.0175919e-05 -6.5945556e-06 -0.0065637101 0 10069200 -0.006563723 -0.006563723 -1.3562666e-07 -4.5468872e-06 1.1065342e-05 -6.9253351e-06 -0.006563723 0 10069300 -0.0065637351 -0.0065637351 -9.3198663e-08 -4.3939977e-06 1.0734817e-05 -6.6204153e-06 -0.0065637351 0 10069400 -0.0065637466 -0.0065637466 -5.4666368e-08 -4.2454844e-06 1.041361e-05 -6.332125e-06 -0.0065637466 0 10069500 -0.0065637575 -0.0065637575 -1.9719924e-08 -4.1032624e-06 1.0103704e-05 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-1.6972341e-06 -0.006563938 0 10073200 -0.0065639402 -0.0065639402 2.2059966e-07 -1.3981334e-06 3.7101942e-06 -1.6502618e-06 -0.0065639402 0 10073300 -0.0065639423 -0.0065639423 2.1778518e-07 -1.3638354e-06 3.6222932e-06 -1.6051023e-06 -0.0065639423 0 10073400 -0.0065639443 -0.0065639443 2.1491148e-07 -1.3306392e-06 3.5370428e-06 -1.5616691e-06 -0.0065639443 0 10073500 -0.0065639463 -0.0065639463 2.1198958e-07 -1.2985031e-06 3.4543524e-06 -1.5198805e-06 -0.0065639463 0 10073600 -0.0065639482 -0.0065639482 2.0902953e-07 -1.267387e-06 3.374135e-06 -1.4796594e-06 -0.0065639482 0 10073700 -0.0065639501 -0.0065639501 2.0604045e-07 -1.2372526e-06 3.2963065e-06 -1.4409326e-06 -0.0065639501 0 10073800 -0.0065639519 -0.0065639519 2.0303059e-07 -1.2080632e-06 3.2207862e-06 -1.4036312e-06 -0.0065639519 0 10073900 -0.0065639536 -0.0065639536 2.0000749e-07 -1.1797839e-06 3.1474961e-06 -1.3676897e-06 -0.0065639536 0 10074000 -0.0065639553 -0.0065639553 1.9697793e-07 -1.1523809e-06 3.0763612e-06 -1.3330465e-06 -0.0065639553 0 10074100 -0.006563957 -0.006563957 1.9394805e-07 -1.1258222e-06 3.0073093e-06 -1.299643e-06 -0.006563957 0 10074200 -0.0065639586 -0.0065639586 1.9092341e-07 -1.1000768e-06 2.9402708e-06 -1.2674237e-06 -0.0065639586 0 10074300 -0.0065639601 -0.0065639601 1.8790897e-07 -1.0751154e-06 2.8751785e-06 -1.2363362e-06 -0.0065639601 0 10074400 -0.0065639616 -0.0065639616 1.849092e-07 -1.0509096e-06 2.8119678e-06 -1.2063305e-06 -0.0065639616 0 10074500 -0.0065639631 -0.0065639631 1.8192814e-07 -1.0274323e-06 2.7505764e-06 -1.1773596e-06 -0.0065639631 0 10074600 -0.0065639646 -0.0065639646 1.7896933e-07 -1.0046575e-06 2.6909441e-06 -1.1493787e-06 -0.0065639646 0 10074700 -0.006563966 -0.006563966 1.7603596e-07 -9.8256018e-07 2.6330132e-06 -1.1223451e-06 -0.006563966 0 10074800 -0.0065639673 -0.0065639673 1.7313086e-07 -9.6111647e-07 2.5767278e-06 -1.0962187e-06 -0.0065639673 0 10074900 -0.0065639686 -0.0065639686 1.7025649e-07 -9.4030338e-07 2.522034e-06 -1.0709611e-06 -0.0065639686 0 10075000 -0.0065639699 -0.0065639699 1.6741505e-07 -9.2009887e-07 2.4688799e-06 -1.0465359e-06 -0.0065639699 0 10075100 -0.0065639712 -0.0065639712 1.6460844e-07 -9.0048175e-07 2.4172156e-06 -1.0229085e-06 -0.0065639712 0 10075200 -0.0065639724 -0.0065639724 1.618383e-07 -8.8143171e-07 2.3669927e-06 -1.000046e-06 -0.0065639724 0 10075300 -0.0065639737 -0.0065639737 1.5910604e-07 -8.6292923e-07 2.3181646e-06 -9.7791721e-07 -0.0065639737 0 10075400 -0.0065639748 -0.0065639748 1.5641287e-07 -8.4495554e-07 2.2706864e-06 -9.5649228e-07 -0.0065639748 0 10075500 -0.006563976 -0.006563976 1.5375977e-07 -8.2749262e-07 2.2245148e-06 -9.3574292e-07 -0.006563976 0 10075600 -0.0065639771 -0.0065639771 1.5114759e-07 -8.1052314e-07 2.1796081e-06 -9.1564218e-07 -0.0065639771 0 10075700 -0.0065639782 -0.0065639782 1.4857699e-07 -7.9403043e-07 2.1359257e-06 -8.9616434e-07 -0.0065639782 0 10075800 -0.0065639793 -0.0065639793 1.4604848e-07 -7.779985e-07 2.0934289e-06 -8.7728496e-07 -0.0065639793 0 10075900 -0.0065639803 -0.0065639803 1.4356246e-07 -7.6241192e-07 2.05208e-06 -8.5898068e-07 -0.0065639803 0 10076000 -0.0065639814 -0.0065639814 1.4111917e-07 -7.4725591e-07 2.0118427e-06 -8.412293e-07 -0.0065639814 0 10076100 -0.0065639824 -0.0065639824 1.3871878e-07 -7.3251617e-07 1.9726821e-06 -8.2400958e-07 -0.0065639824 0 10076200 -0.0065639834 -0.0065639834 1.3636134e-07 -7.1817902e-07 1.9345643e-06 -8.0730128e-07 -0.0065639834 0 10076300 -0.0065639843 -0.0065639843 1.3404681e-07 -7.0423122e-07 1.8974567e-06 -7.9108508e-07 -0.0065639843 0 10076400 -0.0065639853 -0.0065639853 1.3177508e-07 -6.9066009e-07 1.8613279e-06 -7.7534255e-07 -0.0065639853 0 10076500 -0.0065639862 -0.0065639862 1.2954596e-07 -6.7745337e-07 1.8261473e-06 -7.6005604e-07 -0.0065639862 0 10076600 -0.0065639871 -0.0065639871 1.273592e-07 -6.6459928e-07 1.7918856e-06 -7.4520872e-07 -0.0065639871 0 10076700 -0.006563988 -0.006563988 1.2521447e-07 -6.5208647e-07 1.7585144e-06 -7.3078452e-07 -0.006563988 0 10076800 -0.0065639889 -0.0065639889 1.2311144e-07 -6.3990399e-07 1.7260063e-06 -7.1676803e-07 -0.0065639889 0 10076900 -0.0065639897 -0.0065639897 1.2104967e-07 -6.2804131e-07 1.6943349e-06 -7.0314454e-07 -0.0065639897 0 10077000 -0.0065639906 -0.0065639906 1.1902871e-07 -6.164883e-07 1.6634744e-06 -6.8989999e-07 -0.0065639906 0 10077100 -0.0065639914 -0.0065639914 1.1704811e-07 -6.0523512e-07 1.6334003e-06 -6.7702087e-07 -0.0065639914 0 10077200 -0.0065639922 -0.0065639922 1.1510732e-07 -5.9427236e-07 1.6040886e-06 -6.6449432e-07 -0.0065639922 0 10077300 -0.006563993 -0.006563993 1.1320581e-07 -5.8359092e-07 1.5755163e-06 -6.5230797e-07 -0.006563993 0 10077400 -0.0065639938 -0.0065639938 1.1134301e-07 -5.7318203e-07 1.547661e-06 -6.4044999e-07 -0.0065639938 0 10077500 -0.0065639945 -0.0065639945 1.0951834e-07 -5.6303722e-07 1.5205013e-06 -6.2890903e-07 -0.0065639945 0 10077600 -0.0065639953 -0.0065639953 1.0773119e-07 -5.5314833e-07 1.4940161e-06 -6.1767424e-07 -0.0065639953 0 10077700 -0.006563996 -0.006563996 1.0598095e-07 -5.4350748e-07 1.4681855e-06 -6.0673518e-07 -0.006563996 0 10077800 -0.0065639968 -0.0065639968 1.04267e-07 -5.3410706e-07 1.4429899e-06 -5.9608185e-07 -0.0065639968 0 10077900 -0.0065639975 -0.0065639975 1.0258868e-07 -5.2493977e-07 1.4184105e-06 -5.857047e-07 -0.0065639975 0 10078000 -0.0065639982 -0.0065639982 1.0094538e-07 -5.1599849e-07 1.3944291e-06 -5.7559449e-07 -0.0065639982 0 10078100 -0.0065639989 -0.0065639989 9.9336428e-08 -5.072764e-07 1.3710281e-06 -5.6574239e-07 -0.0065639989 0 10078200 -0.0065639995 -0.0065639995 9.7761188e-08 -4.9876691e-07 1.3481904e-06 -5.5613993e-07 -0.0065639995 0 10078300 -0.0065640002 -0.0065640002 9.6219003e-08 -4.9046364e-07 1.3258996e-06 -5.4677896e-07 -0.0065640002 0 10078400 -0.0065640009 -0.0065640009 9.4709221e-08 -4.8236044e-07 1.3041398e-06 -5.3765165e-07 -0.0065640009 0 10078500 -0.0065640015 -0.0065640015 9.3231194e-08 -4.7445136e-07 1.2828954e-06 -5.2875048e-07 -0.0065640015 0 10078600 -0.0065640021 -0.0065640021 9.1784287e-08 -4.6673065e-07 1.2621517e-06 -5.2006822e-07 -0.0065640021 0 10078700 -0.0065640028 -0.0065640028 9.036784e-08 -4.5919278e-07 1.2418942e-06 -5.115979e-07 -0.0065640028 0 10078800 -0.0065640034 -0.0065640034 8.8981229e-08 -4.5183237e-07 1.2221089e-06 -5.0333286e-07 -0.0065640034 0 10078900 -0.006564004 -0.006564004 8.762381e-08 -4.4464426e-07 1.2027824e-06 -4.9526666e-07 -0.006564004 0 10078972 -0.0065640044 -0.0065640044 8.66642e-08 -4.3957268e-07 1.1891439e-06 -4.8957862e-07 -0.0065640044 0 Loop time of 43.4068 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656367760717 -0.00656400440398 -0.00656400440992 Force two-norm initial, final = 5.17143e-05 2.43638e-06 Force max component initial, final = 4.95334e-05 6.05084e-07 Final line search alpha, max atom move = 1 6.05084e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.284 | 39.284 | 39.284 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0247 | 1.0247 | 1.0247 | 0.0 | 2.36 Output | 0.0034287 | 0.0034287 | 0.0034287 | 0.0 | 0.01 Modify | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.21 Other | | 3.002 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10078972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10078972 -0.0065585196 -0.0065585196 0.0072492072 0.00053870842 -0.0019181173 0.02312703 -0.0065585196 0 10079000 -0.0065585475 -0.0065585475 0.00012951375 -0.00060719781 -0.00095549822 0.0019512373 -0.0065585475 0 10079100 -0.006558569 -0.006558569 -3.7672424e-08 -3.9067928e-06 1.5034811e-05 -1.1241036e-05 -0.006558569 0 10079200 -0.0065585891 -0.0065585891 2.3265857e-08 -3.6727477e-06 1.5260672e-05 -1.1518127e-05 -0.0065585891 0 10079300 -0.0065586081 -0.0065586081 8.0102493e-08 -3.534453e-06 1.4785446e-05 -1.1010685e-05 -0.0065586081 0 10079400 -0.006558626 -0.006558626 1.3108868e-07 -3.4023532e-06 1.4327136e-05 -1.0531517e-05 -0.006558626 0 10079500 -0.006558643 -0.006558643 1.767201e-07 -3.2766477e-06 1.3885911e-05 -1.0079103e-05 -0.006558643 0 10079600 -0.0065586591 -0.0065586591 2.1745282e-07 -3.1569691e-06 1.3461053e-05 -9.6517256e-06 -0.0065586591 0 10079700 -0.0065586743 -0.0065586743 2.5370589e-07 -3.0429724e-06 1.3051877e-05 -9.2477871e-06 -0.0065586743 0 10079800 -0.0065586888 -0.0065586888 2.8586445e-07 -2.9343351e-06 1.265773e-05 -8.8658013e-06 -0.0065586888 0 10079900 -0.0065587025 -0.0065587025 3.1428231e-07 -2.8307558e-06 1.2277988e-05 -8.5043856e-06 -0.0065587025 0 10080000 -0.0065587155 -0.0065587155 3.3928461e-07 -2.7319525e-06 1.1912059e-05 -8.162253e-06 -0.0065587155 0 10080100 -0.0065587279 -0.0065587279 3.6117005e-07 -2.637661e-06 1.1559377e-05 -7.8382054e-06 -0.0065587279 0 10080200 -0.0065587397 -0.0065587397 3.8021303e-07 -2.5476341e-06 1.12194e-05 -7.5311265e-06 -0.0065587397 0 10080300 -0.0065587509 -0.0065587509 3.9666559e-07 -2.4616401e-06 1.0891613e-05 -7.2399762e-06 -0.0065587509 0 10080400 -0.0065587616 -0.0065587616 4.1075925e-07 -2.3794618e-06 1.0575525e-05 -6.963785e-06 -0.0065587616 0 10080500 -0.0065587718 -0.0065587718 4.2270658e-07 -2.3008954e-06 1.0270664e-05 -6.7016487e-06 -0.0065587718 0 10080600 -0.0065587815 -0.0065587815 4.3270278e-07 -2.2257498e-06 9.9765819e-06 -6.4527238e-06 -0.0065587815 0 10080700 -0.0065587908 -0.0065587908 4.4092704e-07 -2.1538454e-06 9.6928496e-06 -6.2162231e-06 -0.0065587908 0 10080800 -0.0065587997 -0.0065587997 4.475438e-07 -2.0850136e-06 9.4190566e-06 -5.9914116e-06 -0.0065587997 0 10080900 -0.0065588082 -0.0065588082 4.5270399e-07 -2.0190959e-06 9.1548108e-06 -5.7776029e-06 -0.0065588082 0 10081000 -0.0065588163 -0.0065588163 4.5654605e-07 -1.9559433e-06 8.8997371e-06 -5.5741556e-06 -0.0065588163 0 10081100 -0.006558824 -0.006558824 4.5919697e-07 -1.8954157e-06 8.6534768e-06 -5.3804702e-06 -0.006558824 0 10081200 -0.0065588315 -0.0065588315 4.6077317e-07 -1.8373811e-06 8.4156868e-06 -5.1959861e-06 -0.0065588315 0 10081300 -0.0065588386 -0.0065588386 4.6138138e-07 -1.7817153e-06 8.1860384e-06 -5.020179e-06 -0.0065588386 0 10081400 -0.0065588455 -0.0065588455 4.6111938e-07 -1.7283012e-06 7.9642173e-06 -4.852558e-06 -0.0065588455 0 10081500 -0.006558852 -0.006558852 4.6007675e-07 -1.6770285e-06 7.7499224e-06 -4.6926637e-06 -0.006558852 0 10081600 -0.0065588584 -0.0065588584 4.583355e-07 -1.6277932e-06 7.5428656e-06 -4.5400659e-06 -0.0065588584 0 10081700 -0.0065588644 -0.0065588644 4.5597069e-07 -1.5804972e-06 7.3427706e-06 -4.3943613e-06 -0.0065588644 0 10081800 -0.0065588703 -0.0065588703 4.5305098e-07 -1.5350478e-06 7.149373e-06 -4.2551722e-06 -0.0065588703 0 10081900 -0.0065588759 -0.0065588759 4.4963915e-07 -1.4913577e-06 6.9624192e-06 -4.1221441e-06 -0.0065588759 0 10082000 -0.0065588813 -0.0065588813 4.4579257e-07 -1.4493441e-06 6.7816665e-06 -3.9949447e-06 -0.0065588813 0 10082100 -0.0065588866 -0.0065588866 4.4156364e-07 -1.4089289e-06 6.6068819e-06 -3.8732621e-06 -0.0065588866 0 10082200 -0.0065588916 -0.0065588916 4.3700016e-07 -1.3700384e-06 6.4378422e-06 -3.7568034e-06 -0.0065588916 0 10082300 -0.0065588965 -0.0065588965 4.3214578e-07 -1.3326026e-06 6.2743333e-06 -3.6452934e-06 -0.0065588965 0 10082400 -0.0065589012 -0.0065589012 4.2704021e-07 -1.2965554e-06 6.11615e-06 -3.5384739e-06 -0.0065589012 0 10082500 -0.0065589058 -0.0065589058 4.2171966e-07 -1.2618343e-06 5.9630951e-06 -3.4361019e-06 -0.0065589058 0 10082600 -0.0065589102 -0.0065589102 4.1621706e-07 -1.2283799e-06 5.8149799e-06 -3.3379488e-06 -0.0065589102 0 10082700 -0.0065589144 -0.0065589144 4.1056235e-07 -1.196136e-06 5.671623e-06 -3.2437999e-06 -0.0065589144 0 10082800 -0.0065589186 -0.0065589186 4.0478269e-07 -1.1650495e-06 5.5328502e-06 -3.1534527e-06 -0.0065589186 0 10082900 -0.0065589226 -0.0065589226 3.9890273e-07 -1.1350696e-06 5.3984947e-06 -3.066717e-06 -0.0065589226 0 10083000 -0.0065589264 -0.0065589264 3.9294481e-07 -1.1061485e-06 5.2683961e-06 -2.9834132e-06 -0.0065589264 0 10083100 -0.0065589302 -0.0065589302 3.869291e-07 -1.0782407e-06 5.1424003e-06 -2.9033723e-06 -0.0065589302 0 10083200 -0.0065589338 -0.0065589338 3.8087385e-07 -1.051303e-06 5.0203595e-06 -2.826435e-06 -0.0065589338 0 10083300 -0.0065589374 -0.0065589374 3.7479551e-07 -1.0252942e-06 4.9021317e-06 -2.7524509e-06 -0.0065589374 0 10083400 -0.0065589408 -0.0065589408 3.6870887e-07 -1.0001754e-06 4.7875804e-06 -2.6812784e-06 -0.0065589408 0 10083500 -0.0065589442 -0.0065589442 3.6262722e-07 -9.7590946e-07 4.6765745e-06 -2.6127834e-06 -0.0065589442 0 10083600 -0.0065589474 -0.0065589474 3.5656248e-07 -9.5246106e-07 4.5689881e-06 -2.5468396e-06 -0.0065589474 0 10083700 -0.0065589506 -0.0065589506 3.505253e-07 -9.2979665e-07 4.4647002e-06 -2.4833276e-06 -0.0065589506 0 10083800 -0.0065589537 -0.0065589537 3.4452516e-07 -9.0788424e-07 4.3635943e-06 -2.4221346e-06 -0.0065589537 0 10083900 -0.0065589567 -0.0065589567 3.385705e-07 -8.866934e-07 4.2655587e-06 -2.3631538e-06 -0.0065589567 0 10084000 -0.0065589596 -0.0065589596 3.3266877e-07 -8.6619513e-07 4.1704858e-06 -2.3062844e-06 -0.0065589596 0 10084100 -0.0065589625 -0.0065589625 3.2682657e-07 -8.4636179e-07 4.0782723e-06 -2.2514308e-06 -0.0065589625 0 10084200 -0.0065589653 -0.0065589653 3.2104964e-07 -8.2716705e-07 3.9888186e-06 -2.1985026e-06 -0.0065589653 0 10084300 -0.006558968 -0.006558968 3.1534304e-07 -8.0858578e-07 3.9020292e-06 -2.1474143e-06 -0.006558968 0 10084400 -0.0065589707 -0.0065589707 3.0971112e-07 -7.9059401e-07 3.817812e-06 -2.0980846e-06 -0.0065589707 0 10084500 -0.0065589733 -0.0065589733 3.0415764e-07 -7.7316887e-07 3.7360786e-06 -2.0504368e-06 -0.0065589733 0 10084600 -0.0065589758 -0.0065589758 2.9868577e-07 -7.5628854e-07 3.6567438e-06 -2.0043979e-06 -0.0065589758 0 10084700 -0.0065589783 -0.0065589783 2.9329821e-07 -7.3993214e-07 3.5797256e-06 -1.9598988e-06 -0.0065589783 0 10084800 -0.0065589807 -0.0065589807 2.8799718e-07 -7.2407978e-07 3.5049452e-06 -1.9168738e-06 -0.0065589807 0 10084900 -0.006558983 -0.006558983 2.8278448e-07 -7.0871241e-07 3.4323266e-06 -1.8752608e-06 -0.006558983 0 10085000 -0.0065589854 -0.0065589854 2.7766155e-07 -6.9381187e-07 3.3617969e-06 -1.8350004e-06 -0.0065589854 0 10085100 -0.0065589876 -0.0065589876 2.7262947e-07 -6.7936072e-07 3.2932856e-06 -1.7960365e-06 -0.0065589876 0 10085200 -0.0065589898 -0.0065589898 2.67689e-07 -6.6534234e-07 3.226725e-06 -1.7583156e-06 -0.0065589898 0 10085300 -0.006558992 -0.006558992 2.6284065e-07 -6.5174082e-07 3.1620498e-06 -1.721787e-06 -0.006558992 0 10085400 -0.0065589941 -0.0065589941 2.5808466e-07 -6.3854091e-07 3.0991973e-06 -1.6864024e-06 -0.0065589941 0 10085500 -0.0065589962 -0.0065589962 2.5342105e-07 -6.2572801e-07 3.0381069e-06 -1.6521157e-06 -0.0065589962 0 10085600 -0.0065589983 -0.0065589983 2.4884962e-07 -6.1328819e-07 2.9787203e-06 -1.6188832e-06 -0.0065589983 0 10085700 -0.0065590003 -0.0065590003 2.4437002e-07 -6.0120803e-07 2.9209813e-06 -1.5866632e-06 -0.0065590003 0 10085800 -0.0065590022 -0.0065590022 2.3998171e-07 -5.8947473e-07 2.8648359e-06 -1.555416e-06 -0.0065590022 0 10085900 -0.0065590042 -0.0065590042 2.3568403e-07 -5.7807598e-07 2.8102318e-06 -1.5251037e-06 -0.0065590042 0 10086000 -0.0065590061 -0.0065590061 2.3147616e-07 -5.6700002e-07 2.7571188e-06 -1.4956903e-06 -0.0065590061 0 10086100 -0.0065590079 -0.0065590079 2.273572e-07 -5.5623555e-07 2.7054485e-06 -1.4671414e-06 -0.0065590079 0 10086200 -0.0065590097 -0.0065590097 2.2332612e-07 -5.4577173e-07 2.6551741e-06 -1.439424e-06 -0.0065590097 0 10086300 -0.0065590115 -0.0065590115 2.1938185e-07 -5.3559815e-07 2.6062507e-06 -1.412507e-06 -0.0065590115 0 10086400 -0.0065590133 -0.0065590133 2.155232e-07 -5.2570483e-07 2.5586347e-06 -1.3863603e-06 -0.0065590133 0 10086500 -0.006559015 -0.006559015 2.1174892e-07 -5.160822e-07 2.5122844e-06 -1.3609555e-06 -0.006559015 0 10086600 -0.0065590167 -0.0065590167 2.0805773e-07 -5.0672108e-07 2.4671594e-06 -1.3362651e-06 -0.0065590167 0 10086700 -0.0065590184 -0.0065590184 2.044483e-07 -4.9761259e-07 2.4232207e-06 -1.3122632e-06 -0.0065590184 0 10086800 -0.00655902 -0.00655902 2.0091923e-07 -4.8874828e-07 2.3804308e-06 -1.2889248e-06 -0.00655902 0 10086900 -0.0065590216 -0.0065590216 1.9746913e-07 -4.8011996e-07 2.3387533e-06 -1.266226e-06 -0.0065590216 0 10087000 -0.0065590232 -0.0065590232 1.9409655e-07 -4.7171982e-07 2.2981535e-06 -1.244144e-06 -0.0065590232 0 10087100 -0.0065590248 -0.0065590248 1.9080004e-07 -4.6354033e-07 2.2585974e-06 -1.222657e-06 -0.0065590248 0 10087200 -0.0065590263 -0.0065590263 1.8757813e-07 -4.5557422e-07 2.2200526e-06 -1.201744e-06 -0.0065590263 0 10087300 -0.0065590278 -0.0065590278 1.8442935e-07 -4.4781453e-07 2.1824877e-06 -1.1813851e-06 -0.0065590278 0 10087400 -0.0065590293 -0.0065590293 1.8135221e-07 -4.4025455e-07 2.1458722e-06 -1.161561e-06 -0.0065590293 0 10087500 -0.0065590308 -0.0065590308 1.7834524e-07 -4.3288783e-07 2.110177e-06 -1.1422534e-06 -0.0065590308 0 10087600 -0.0065590322 -0.0065590322 1.7540692e-07 -4.2570818e-07 2.0753737e-06 -1.1234447e-06 -0.0065590322 0 10087700 -0.0065590336 -0.0065590336 1.7253581e-07 -4.1870962e-07 2.0414351e-06 -1.105118e-06 -0.0065590336 0 10087800 -0.006559035 -0.006559035 1.6973044e-07 -4.1188638e-07 2.0083347e-06 -1.087257e-06 -0.006559035 0 10087900 -0.0065590364 -0.0065590364 1.6698934e-07 -4.0523292e-07 1.9760473e-06 -1.0698463e-06 -0.0065590364 0 10088000 -0.0065590378 -0.0065590378 1.6431107e-07 -3.9874391e-07 1.9445481e-06 -1.0528709e-06 -0.0065590378 0 10088100 -0.0065590391 -0.0065590391 1.616942e-07 -3.9241421e-07 1.9138134e-06 -1.0363166e-06 -0.0065590391 0 10088200 -0.0065590404 -0.0065590404 1.5913731e-07 -3.8623888e-07 1.8838202e-06 -1.0201694e-06 -0.0065590404 0 10088300 -0.0065590417 -0.0065590417 1.5663902e-07 -3.8021312e-07 1.8545465e-06 -1.0044163e-06 -0.0065590417 0 10088400 -0.006559043 -0.006559043 1.5419794e-07 -3.7433234e-07 1.8259708e-06 -9.8904461e-07 -0.006559043 0 10088500 -0.0065590442 -0.0065590442 1.5181273e-07 -3.685921e-07 1.7980723e-06 -9.7404205e-07 -0.0065590442 0 10088600 -0.0065590455 -0.0065590455 1.4948204e-07 -3.6298813e-07 1.7708312e-06 -9.5939695e-07 -0.0065590455 0 10088700 -0.0065590467 -0.0065590467 1.4720456e-07 -3.575163e-07 1.744228e-06 -9.4509803e-07 -0.0065590467 0 10088800 -0.0065590479 -0.0065590479 1.44979e-07 -3.5217263e-07 1.7182441e-06 -9.3113445e-07 -0.0065590479 0 10088900 -0.0065590491 -0.0065590491 1.428041e-07 -3.4695328e-07 1.6928614e-06 -9.1749578e-07 -0.0065590491 0 10088972 -0.00655905 -0.00655905 1.4126885e-07 -3.4327023e-07 1.6749483e-06 -9.0787147e-07 -0.00655905 0 Loop time of 43.6405 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655851955621 -0.0065590499558 -0.00655904996753 Force two-norm initial, final = 6.31146e-05 3.4253e-06 Force max component initial, final = 6.10619e-05 8.7774e-07 Final line search alpha, max atom move = 1 8.7774e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1914 | 1.1914 | 1.1914 | 0.0 | 2.73 Output | 0.013599 | 0.013599 | 0.013599 | 0.0 | 0.03 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.28 Other | | 2.891 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10088972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10088972 -0.0065532314 -0.0065532314 0.0077548723 -0.00078275958 -0.0015161945 0.025563571 -0.0065532314 0 10089000 -0.0065532658 -0.0065532658 0.00014046908 -0.00086208312 -0.00088011387 0.0021636042 -0.0065532658 0 10089100 -0.0065532925 -0.0065532925 3.8075756e-07 -1.6005746e-06 1.8065197e-05 -1.532235e-05 -0.0065532925 0 10089200 -0.0065533175 -0.0065533175 4.3918686e-07 -9.7648991e-07 1.7794643e-05 -1.5500592e-05 -0.0065533175 0 10089300 -0.0065533411 -0.0065533411 4.9359253e-07 -9.2020218e-07 1.7225679e-05 -1.48247e-05 -0.0065533411 0 10089400 -0.0065533635 -0.0065533635 5.4129151e-07 -8.6834608e-07 1.6679059e-05 -1.4186838e-05 -0.0065533635 0 10089500 -0.0065533847 -0.0065533847 5.8289301e-07 -8.2004015e-07 1.6153604e-05 -1.3584885e-05 -0.0065533847 0 10089600 -0.0065534048 -0.0065534048 6.1895594e-07 -7.7501939e-07 1.5648381e-05 -1.3016494e-05 -0.0065534048 0 10089700 -0.0065534238 -0.0065534238 6.4999162e-07 -7.3304065e-07 1.5162504e-05 -1.2479489e-05 -0.0065534238 0 10089800 -0.0065534419 -0.0065534419 6.7646776e-07 -6.9387974e-07 1.4695131e-05 -1.1971848e-05 -0.0065534419 0 10089900 -0.0065534591 -0.0065534591 6.9881215e-07 -6.5732988e-07 1.4245461e-05 -1.1491694e-05 -0.0065534591 0 10090000 -0.0065534755 -0.0065534755 7.1741602e-07 -6.232003e-07 1.3812732e-05 -1.1037283e-05 -0.0065534755 0 10090100 -0.006553491 -0.006553491 7.3263708e-07 -5.9131495e-07 1.3396219e-05 -1.0606993e-05 -0.006553491 0 10090200 -0.0065535059 -0.0065535059 7.4480236e-07 -5.615113e-07 1.2995234e-05 -1.0199316e-05 -0.0065535059 0 10090300 -0.00655352 -0.00655352 7.5421076e-07 -5.3363925e-07 1.2609119e-05 -9.812848e-06 -0.00655352 0 10090400 -0.0065535335 -0.0065535335 7.6113542e-07 -5.0756016e-07 1.223725e-05 -9.4462833e-06 -0.0065535335 0 10090500 -0.0065535464 -0.0065535464 7.6582585e-07 -4.8314596e-07 1.1879029e-05 -9.0984054e-06 -0.0065535464 0 10090600 -0.0065535587 -0.0065535587 7.6850997e-07 -4.6027821e-07 1.1533889e-05 -8.7680809e-06 -0.0065535587 0 10090700 -0.0065535705 -0.0065535705 7.6939579e-07 -4.3884747e-07 1.1201288e-05 -8.4542533e-06 -0.0065535705 0 10090800 -0.0065535818 -0.0065535818 7.6867324e-07 -4.1875252e-07 1.088071e-05 -8.1559376e-06 -0.0065535818 0 10090900 -0.0065535926 -0.0065535926 7.6651553e-07 -3.9989969e-07 1.0571661e-05 -7.872215e-06 -0.0065535926 0 10091000 -0.0065536029 -0.0065536029 7.6308063e-07 -3.8220236e-07 1.0273672e-05 -7.6022277e-06 -0.0065536029 0 10091100 -0.0065536129 -0.0065536129 7.5851256e-07 -3.6558029e-07 9.9862929e-06 -7.3451749e-06 -0.0065536129 0 10091200 -0.0065536225 -0.0065536225 7.529425e-07 -3.4995924e-07 9.7090954e-06 -7.1003087e-06 -0.0065536225 0 10091300 -0.0065536316 -0.0065536316 7.4648988e-07 -3.3527042e-07 9.4416699e-06 -6.8669298e-06 -0.0065536316 0 10091400 -0.0065536405 -0.0065536405 7.3926342e-07 -3.2145014e-07 9.1836252e-06 -6.6443848e-06 -0.0065536405 0 10091500 -0.006553649 -0.006553649 7.3136194e-07 -3.0843933e-07 8.9345874e-06 -6.4320623e-06 -0.006553649 0 10091600 -0.0065536572 -0.0065536572 7.2287527e-07 -2.9618327e-07 8.6941992e-06 -6.2293901e-06 -0.0065536572 0 10091700 -0.0065536651 -0.0065536651 7.1388499e-07 -2.846312e-07 8.4621189e-06 -6.0358327e-06 -0.0065536651 0 10091800 -0.0065536727 -0.0065536727 7.0446505e-07 -2.7373607e-07 8.2380198e-06 -5.8508886e-06 -0.0065536727 0 10091900 -0.0065536801 -0.0065536801 6.9468256e-07 -2.6345419e-07 8.0215894e-06 -5.6740875e-06 -0.0065536801 0 10092000 -0.0065536872 -0.0065536872 6.8459821e-07 -2.5374504e-07 7.8125286e-06 -5.5049889e-06 -0.0065536872 0 10092100 -0.0065536941 -0.0065536941 6.7426696e-07 -2.4457099e-07 7.6105515e-06 -5.3431796e-06 -0.0065536941 0 10092200 -0.0065537008 -0.0065537008 6.637384e-07 -2.358971e-07 7.415384e-06 -5.1882717e-06 -0.0065537008 0 10092300 -0.0065537072 -0.0065537072 6.530573e-07 -2.2769092e-07 7.2267641e-06 -5.0399013e-06 -0.0065537072 0 10092400 -0.0065537135 -0.0065537135 6.4226398e-07 -2.1992228e-07 7.0444408e-06 -4.8977266e-06 -0.0065537135 0 10092500 -0.0065537195 -0.0065537195 6.3139471e-07 -2.1256316e-07 6.8681736e-06 -4.7614263e-06 -0.0065537195 0 10092600 -0.0065537254 -0.0065537254 6.2048204e-07 -2.0558748e-07 6.6977322e-06 -4.6306986e-06 -0.0065537254 0 10092700 -0.0065537311 -0.0065537311 6.0955512e-07 -1.9897099e-07 6.532896e-06 -4.5052597e-06 -0.0065537311 0 10092800 -0.0065537367 -0.0065537367 5.9864005e-07 -1.9269115e-07 6.3734536e-06 -4.3848423e-06 -0.0065537367 0 10092900 -0.0065537421 -0.0065537421 5.8776006e-07 -1.8672697e-07 6.2192024e-06 -4.2691953e-06 -0.0065537421 0 10093000 -0.0065537473 -0.0065537473 5.7693584e-07 -1.8105889e-07 6.0699481e-06 -4.1580817e-06 -0.0065537473 0 10093100 -0.0065537524 -0.0065537524 5.6618569e-07 -1.7566872e-07 5.9255044e-06 -4.0512786e-06 -0.0065537524 0 10093200 -0.0065537574 -0.0065537574 5.5552582e-07 -1.7053949e-07 5.7856928e-06 -3.9485759e-06 -0.0065537574 0 10093300 -0.0065537622 -0.0065537622 5.4497046e-07 -1.656554e-07 5.6503421e-06 -3.8497753e-06 -0.0065537622 0 10093400 -0.006553767 -0.006553767 5.3453207e-07 -1.6100171e-07 5.5192878e-06 -3.7546898e-06 -0.006553767 0 10093500 -0.0065537716 -0.0065537716 5.2422149e-07 -1.5656469e-07 5.3923723e-06 -3.6631432e-06 -0.0065537716 0 10093600 -0.006553776 -0.006553776 5.1404813e-07 -1.5233149e-07 5.2694445e-06 -3.5749686e-06 -0.006553776 0 10093700 -0.0065537804 -0.0065537804 5.0402002e-07 -1.4829019e-07 5.1503591e-06 -3.4900088e-06 -0.0065537804 0 10093800 -0.0065537847 -0.0065537847 4.94144e-07 -1.4442959e-07 5.0349767e-06 -3.4081151e-06 -0.0065537847 0 10093900 -0.0065537889 -0.0065537889 4.8442583e-07 -1.4073926e-07 4.9231637e-06 -3.3291469e-06 -0.0065537889 0 10094000 -0.006553793 -0.006553793 4.7487027e-07 -1.3720944e-07 4.8147915e-06 -3.2529713e-06 -0.006553793 0 10094100 -0.006553797 -0.006553797 4.6548119e-07 -1.3383104e-07 4.7097369e-06 -3.1794623e-06 -0.006553797 0 10094200 -0.0065538009 -0.0065538009 4.5626164e-07 -1.3059551e-07 4.6078813e-06 -3.1085008e-06 -0.0065538009 0 10094300 -0.0065538047 -0.0065538047 4.4721393e-07 -1.2749493e-07 4.5091109e-06 -3.0399742e-06 -0.0065538047 0 10094400 -0.0065538084 -0.0065538084 4.3833974e-07 -1.2452179e-07 4.4133165e-06 -2.9737755e-06 -0.0065538084 0 10094500 -0.0065538121 -0.0065538121 4.2964016e-07 -1.2166914e-07 4.320393e-06 -2.9098033e-06 -0.0065538121 0 10094600 -0.0065538157 -0.0065538157 4.2111573e-07 -1.1893043e-07 4.2302393e-06 -2.8479617e-06 -0.0065538157 0 10094700 -0.0065538192 -0.0065538192 4.1276652e-07 -1.1629954e-07 4.1427586e-06 -2.7881595e-06 -0.0065538192 0 10094800 -0.0065538227 -0.0065538227 4.0459217e-07 -1.1377073e-07 4.0578575e-06 -2.7303102e-06 -0.0065538227 0 10094900 -0.0065538261 -0.0065538261 3.9659198e-07 -1.1133862e-07 3.9754463e-06 -2.6743317e-06 -0.0065538261 0 10095000 -0.0065538294 -0.0065538294 3.8876489e-07 -1.0899813e-07 3.8954388e-06 -2.620146e-06 -0.0065538294 0 10095100 -0.0065538326 -0.0065538326 3.8110953e-07 -1.0674456e-07 3.8177521e-06 -2.567679e-06 -0.0065538326 0 10095200 -0.0065538358 -0.0065538358 3.7362428e-07 -1.0457346e-07 3.7423065e-06 -2.5168602e-06 -0.0065538358 0 10095300 -0.006553839 -0.006553839 3.6630732e-07 -1.0248062e-07 3.6690252e-06 -2.4676227e-06 -0.006553839 0 10095400 -0.0065538421 -0.0065538421 3.5915658e-07 -1.0046214e-07 3.5978345e-06 -2.4199026e-06 -0.0065538421 0 10095500 -0.0065538451 -0.0065538451 3.5216985e-07 -9.8514311e-08 3.5286632e-06 -2.3736394e-06 -0.0065538451 0 10095600 -0.0065538481 -0.0065538481 3.4534477e-07 -9.6633676e-08 3.4614432e-06 -2.3287752e-06 -0.0065538481 0 10095700 -0.006553851 -0.006553851 3.3867883e-07 -9.4816969e-08 3.3961086e-06 -2.2852552e-06 -0.006553851 0 10095800 -0.0065538539 -0.0065538539 3.3216943e-07 -9.306111e-08 3.3325961e-06 -2.2430267e-06 -0.0065538539 0 10095900 -0.0065538567 -0.0065538567 3.2581389e-07 -9.1363197e-08 3.2708449e-06 -2.20204e-06 -0.0065538567 0 10096000 -0.0065538595 -0.0065538595 3.1960943e-07 -8.9720525e-08 3.2107961e-06 -2.1622473e-06 -0.0065538595 0 10096100 -0.0065538622 -0.0065538622 3.1355323e-07 -8.8130503e-08 3.1523934e-06 -2.1236032e-06 -0.0065538622 0 10096200 -0.0065538649 -0.0065538649 3.0764242e-07 -8.6590708e-08 3.0955823e-06 -2.0860643e-06 -0.0065538649 0 10096300 -0.0065538676 -0.0065538676 3.018741e-07 -8.5098845e-08 3.0403105e-06 -2.0495893e-06 -0.0065538676 0 10096400 -0.0065538702 -0.0065538702 2.9624532e-07 -8.3652791e-08 2.9865274e-06 -2.0141386e-06 -0.0065538702 0 10096500 -0.0065538728 -0.0065538728 2.9075316e-07 -8.2250474e-08 2.9341845e-06 -1.9796745e-06 -0.0065538728 0 10096600 -0.0065538753 -0.0065538753 2.8539467e-07 -8.0889972e-08 2.8832348e-06 -1.9461608e-06 -0.0065538753 0 10096700 -0.0065538778 -0.0065538778 2.801669e-07 -7.9569471e-08 2.8336333e-06 -1.9135631e-06 -0.0065538778 0 10096800 -0.0065538803 -0.0065538803 2.7506693e-07 -7.8287247e-08 2.7853365e-06 -1.8818484e-06 -0.0065538803 0 10096900 -0.0065538827 -0.0065538827 2.7009182e-07 -7.704168e-08 2.7383023e-06 -1.8509852e-06 -0.0065538827 0 10097000 -0.0065538851 -0.0065538851 2.652387e-07 -7.5831209e-08 2.6924905e-06 -1.8209432e-06 -0.0065538851 0 10097100 -0.0065538874 -0.0065538874 2.6050468e-07 -7.4654394e-08 2.6478619e-06 -1.7916935e-06 -0.0065538874 0 10097200 -0.0065538898 -0.0065538898 2.5588692e-07 -7.3509845e-08 2.6043792e-06 -1.7632085e-06 -0.0065538898 0 10097300 -0.006553892 -0.006553892 2.5138263e-07 -7.2396248e-08 2.5620059e-06 -1.7354618e-06 -0.006553892 0 10097400 -0.0065538943 -0.0065538943 2.4698902e-07 -7.1312362e-08 2.5207072e-06 -1.7084278e-06 -0.0065538943 0 10097500 -0.0065538965 -0.0065538965 2.4270338e-07 -7.0257013e-08 2.4804494e-06 -1.6820823e-06 -0.0065538965 0 10097600 -0.0065538987 -0.0065538987 2.3852301e-07 -6.9229063e-08 2.4412e-06 -1.6564019e-06 -0.0065538987 0 10097700 -0.0065539009 -0.0065539009 2.3444527e-07 -6.8227479e-08 2.4029275e-06 -1.6313642e-06 -0.0065539009 0 10097800 -0.0065539031 -0.0065539031 2.3046757e-07 -6.7251217e-08 2.3656018e-06 -1.6069479e-06 -0.0065539031 0 10097900 -0.0065539052 -0.0065539052 2.2658735e-07 -6.6299343e-08 2.3291937e-06 -1.5831323e-06 -0.0065539052 0 10098000 -0.0065539073 -0.0065539073 2.2280212e-07 -6.5370928e-08 2.2936749e-06 -1.5598976e-06 -0.0065539073 0 10098100 -0.0065539093 -0.0065539093 2.1910942e-07 -6.4465117e-08 2.2590182e-06 -1.5372248e-06 -0.0065539093 0 10098200 -0.0065539113 -0.0065539113 2.1550685e-07 -6.3581079e-08 2.2251975e-06 -1.5150958e-06 -0.0065539113 0 10098300 -0.0065539134 -0.0065539134 2.1199206e-07 -6.2718011e-08 2.1921873e-06 -1.4934931e-06 -0.0065539134 0 10098400 -0.0065539153 -0.0065539153 2.0856275e-07 -6.1875183e-08 2.1599631e-06 -1.4723997e-06 -0.0065539153 0 10098500 -0.0065539173 -0.0065539173 2.0521667e-07 -6.1051877e-08 2.1285014e-06 -1.4517995e-06 -0.0065539173 0 10098600 -0.0065539192 -0.0065539192 2.0195161e-07 -6.0247405e-08 2.0977794e-06 -1.4316771e-06 -0.0065539192 0 10098700 -0.0065539212 -0.0065539212 1.9876544e-07 -5.9461115e-08 2.0677748e-06 -1.4120174e-06 -0.0065539212 0 10098800 -0.006553923 -0.006553923 1.9565605e-07 -5.8692395e-08 2.0384666e-06 -1.3928061e-06 -0.006553923 0 10098900 -0.0065539249 -0.0065539249 1.926214e-07 -5.7940634e-08 2.0098341e-06 -1.3740292e-06 -0.0065539249 0 10098972 -0.0065539262 -0.0065539262 1.9048161e-07 -5.7409559e-08 1.9896258e-06 -1.3607715e-06 -0.0065539262 0 Loop time of 43.5834 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655323136777 -0.00655392622515 -0.00655392624357 Force two-norm initial, final = 6.97397e-05 4.29154e-06 Force max component initial, final = 6.75255e-05 1.08014e-06 Final line search alpha, max atom move = 1 1.08014e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.99 | 38.99 | 38.99 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2843 | 1.2843 | 1.2843 | 0.0 | 2.95 Output | 0.0034685 | 0.0034685 | 0.0034685 | 0.0 | 0.01 Modify | 0.071988 | 0.071988 | 0.071988 | 0.0 | 0.17 Other | | 3.233 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10098972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10098972 -0.0065479811 -0.0065479811 0.00805015 -0.0014817161 -0.00072275679 0.026354923 -0.0065479811 0 10099000 -0.0065480176 -0.0065480176 0.00014766681 -0.0010074795 -0.0007565751 0.002207055 -0.0065480176 0 10099100 -0.0065480465 -0.0065480465 9.5496006e-07 1.6425305e-06 1.9220701e-05 -1.7998351e-05 -0.0065480465 0 10099200 -0.0065480735 -0.0065480735 9.9598225e-07 2.4803772e-06 1.8579288e-05 -1.8071719e-05 -0.0065480735 0 10099300 -0.0065480991 -0.0065480991 1.0339423e-06 2.4220961e-06 1.7978057e-05 -1.7298326e-05 -0.0065480991 0 10099400 -0.0065481233 -0.0065481233 1.0655298e-06 2.3632653e-06 1.7401736e-05 -1.6568412e-05 -0.0065481233 0 10099500 -0.0065481463 -0.0065481463 1.0913697e-06 2.3054224e-06 1.6848179e-05 -1.5879492e-05 -0.0065481463 0 10099600 -0.0065481681 -0.0065481681 1.1120336e-06 2.2486209e-06 1.6316357e-05 -1.5228877e-05 -0.0065481681 0 10099700 -0.0065481888 -0.0065481888 1.1280426e-06 2.1929015e-06 1.5805297e-05 -1.461407e-05 -0.0065481888 0 10099800 -0.0065482085 -0.0065482085 1.1398709e-06 2.1382967e-06 1.5314073e-05 -1.4032757e-05 -0.0065482085 0 10099900 -0.0065482273 -0.0065482273 1.1479509e-06 2.0848316e-06 1.484181e-05 -1.3482789e-05 -0.0065482273 0 10100000 -0.0065482452 -0.0065482452 1.1526757e-06 2.0325248e-06 1.4387672e-05 -1.296217e-05 -0.0065482452 0 10100100 -0.0065482622 -0.0065482622 1.1544037e-06 1.9813891e-06 1.3950869e-05 -1.2469047e-05 -0.0065482622 0 10100200 -0.0065482785 -0.0065482785 1.1534604e-06 1.9314322e-06 1.3530647e-05 -1.2001698e-05 -0.0065482785 0 10100300 -0.0065482941 -0.0065482941 1.1501423e-06 1.8826573e-06 1.3126291e-05 -1.1558521e-05 -0.0065482941 0 10100400 -0.006548309 -0.006548309 1.1447186e-06 1.8350636e-06 1.2737117e-05 -1.1138025e-05 -0.006548309 0 10100500 -0.0065483232 -0.0065483232 1.1374342e-06 1.7886467e-06 1.2362479e-05 -1.0738823e-05 -0.0065483232 0 10100600 -0.0065483368 -0.0065483368 1.1285113e-06 1.7433993e-06 1.2001758e-05 -1.0359623e-05 -0.0065483368 0 10100700 -0.0065483499 -0.0065483499 1.1181517e-06 1.6993112e-06 1.1654366e-05 -9.9992224e-06 -0.0065483499 0 10100800 -0.0065483625 -0.0065483625 1.1065384e-06 1.6563701e-06 1.1319744e-05 -9.6564985e-06 -0.0065483625 0 10100900 -0.0065483746 -0.0065483746 1.0938373e-06 1.6145616e-06 1.0997356e-05 -9.3304057e-06 -0.0065483746 0 10101000 -0.0065483861 -0.0065483861 1.0801986e-06 1.5738695e-06 1.0686694e-05 -9.0199678e-06 -0.0065483861 0 10101100 -0.0065483973 -0.0065483973 1.0657583e-06 1.5342764e-06 1.0387272e-05 -8.7242737e-06 -0.0065483973 0 10101200 -0.0065484081 -0.0065484081 1.0506394e-06 1.4957634e-06 1.0098628e-05 -8.4424728e-06 -0.0065484081 0 10101300 -0.0065484184 -0.0065484184 1.034953e-06 1.4583108e-06 9.8203184e-06 -8.1737702e-06 -0.0065484184 0 10101400 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-0.0065485049 8.6464233e-07 1.137327e-06 7.5216205e-06 -6.0650205e-06 -0.0065485049 0 10102400 -0.0065485122 -0.0065485122 8.4752538e-07 1.1100881e-06 7.3329301e-06 -5.9004421e-06 -0.0065485122 0 10102500 -0.0065485192 -0.0065485192 8.3054906e-07 1.0836429e-06 7.1505877e-06 -5.7425834e-06 -0.0065485192 0 10102600 -0.0065485261 -0.0065485261 8.1373861e-07 1.0579694e-06 6.9743477e-06 -5.5911012e-06 -0.0065485261 0 10102700 -0.0065485328 -0.0065485328 7.9711604e-07 1.0330461e-06 6.8039748e-06 -5.4456728e-06 -0.0065485328 0 10102800 -0.0065485393 -0.0065485393 7.8070048e-07 1.0088518e-06 6.6392442e-06 -5.3059945e-06 -0.0065485393 0 10102900 -0.0065485457 -0.0065485457 7.6450842e-07 9.8536553e-07 6.4799402e-06 -5.1717805e-06 -0.0065485457 0 10103000 -0.0065485519 -0.0065485519 7.4855396e-07 9.625669e-07 6.3258565e-06 -5.0427615e-06 -0.0065485519 0 10103100 -0.006548558 -0.006548558 7.3284906e-07 9.4043582e-07 6.1767951e-06 -4.9186838e-06 -0.006548558 0 10103200 -0.0065485639 -0.0065485639 7.174037e-07 9.189526e-07 6.0325667e-06 -4.7993082e-06 -0.0065485639 0 10103300 -0.0065485696 -0.0065485696 7.0222616e-07 8.9809805e-07 5.8929896e-06 -4.6844092e-06 -0.0065485696 0 10103400 -0.0065485753 -0.0065485753 6.8732309e-07 8.7785336e-07 5.7578898e-06 -4.5737739e-06 -0.0065485753 0 10103500 -0.0065485808 -0.0065485808 6.7269971e-07 8.5820017e-07 5.6271003e-06 -4.4672013e-06 -0.0065485808 0 10103600 -0.0065485862 -0.0065485862 6.5835999e-07 8.3912059e-07 5.5004612e-06 -4.3645018e-06 -0.0065485862 0 10103700 -0.0065485915 -0.0065485915 6.4430672e-07 8.2059714e-07 5.3778189e-06 -4.2654959e-06 -0.0065485915 0 10103800 -0.0065485967 -0.0065485967 6.3054168e-07 8.0261285e-07 5.2590265e-06 -4.1700143e-06 -0.0065485967 0 10103900 -0.0065486017 -0.0065486017 6.1706572e-07 7.8515112e-07 5.1439426e-06 -4.0778965e-06 -0.0065486017 0 10104000 -0.0065486067 -0.0065486067 6.0387886e-07 7.6819586e-07 5.0324317e-06 -3.988991e-06 -0.0065486067 0 10104100 -0.0065486116 -0.0065486116 5.909804e-07 7.5173138e-07 4.9243639e-06 -3.9031541e-06 -0.0065486116 0 10104200 -0.0065486163 -0.0065486163 5.78369e-07 7.3574244e-07 4.8196145e-06 -3.8202499e-06 -0.0065486163 0 10104300 -0.006548621 -0.006548621 5.6604272e-07 7.2021425e-07 4.7180636e-06 -3.7401497e-06 -0.006548621 0 10104400 -0.0065486256 -0.0065486256 5.5399913e-07 7.051324e-07 4.6195962e-06 -3.6627312e-06 -0.0065486256 0 10104500 -0.0065486301 -0.0065486301 5.4223539e-07 6.9048296e-07 4.5241021e-06 -3.5878789e-06 -0.0065486301 0 10104600 -0.0065486345 -0.0065486345 5.307482e-07 6.7625234e-07 4.4314751e-06 -3.5154828e-06 -0.0065486345 0 10104700 -0.0065486389 -0.0065486389 5.1953399e-07 6.6242741e-07 4.3416134e-06 -3.4454388e-06 -0.0065486389 0 10104800 -0.0065486432 -0.0065486432 5.0858888e-07 6.4899542e-07 4.2544191e-06 -3.3776479e-06 -0.0065486432 0 10104900 -0.0065486474 -0.0065486474 4.9790873e-07 6.35944e-07 4.1697984e-06 -3.3120162e-06 -0.0065486474 0 10105000 -0.0065486515 -0.0065486515 4.8748921e-07 6.2326116e-07 4.0876608e-06 -3.2484544e-06 -0.0065486515 0 10105100 -0.0065486556 -0.0065486556 4.7732581e-07 6.1093527e-07 4.0079197e-06 -3.1868775e-06 -0.0065486556 0 10105200 -0.0065486596 -0.0065486596 4.6741387e-07 5.9895511e-07 3.9304915e-06 -3.127205e-06 -0.0065486596 0 10105300 -0.0065486635 -0.0065486635 4.5774861e-07 5.8730974e-07 3.855296e-06 -3.0693599e-06 -0.0065486635 0 10105400 -0.0065486674 -0.0065486674 4.4832518e-07 5.759886e-07 3.7822562e-06 -3.0132693e-06 -0.0065486674 0 10105500 -0.0065486712 -0.0065486712 4.3913865e-07 5.6498149e-07 3.711298e-06 -2.9588635e-06 -0.0065486712 0 10105600 -0.006548675 -0.006548675 4.3018404e-07 5.542785e-07 3.6423499e-06 -2.9060763e-06 -0.006548675 0 10105700 -0.0065486787 -0.0065486787 4.2145633e-07 5.4387002e-07 3.5753435e-06 -2.8548446e-06 -0.0065486787 0 10105800 -0.0065486823 -0.0065486823 4.1295052e-07 5.3374681e-07 3.5102128e-06 -2.8051081e-06 -0.0065486823 0 10105900 -0.0065486859 -0.0065486859 4.0466158e-07 5.2389987e-07 3.4468943e-06 -2.7568094e-06 -0.0065486859 0 10106000 -0.0065486895 -0.0065486895 3.965845e-07 5.1432053e-07 3.3853269e-06 -2.7098939e-06 -0.0065486895 0 10106100 -0.0065486929 -0.0065486929 3.887143e-07 5.0500036e-07 3.3254518e-06 -2.6643093e-06 -0.0065486929 0 10106200 -0.0065486964 -0.0065486964 3.8104605e-07 4.9593125e-07 3.2672125e-06 -2.6200056e-06 -0.0065486964 0 10106300 -0.0065486998 -0.0065486998 3.7357484e-07 4.8710534e-07 3.2105546e-06 -2.5769354e-06 -0.0065486998 0 10106400 -0.0065487031 -0.0065487031 3.6629581e-07 4.7851499e-07 3.1554256e-06 -2.5350532e-06 -0.0065487031 0 10106500 -0.0065487064 -0.0065487064 3.5920419e-07 4.7015287e-07 3.101775e-06 -2.4943153e-06 -0.0065487064 0 10106600 -0.0065487097 -0.0065487097 3.5229525e-07 4.6201185e-07 3.0495543e-06 -2.4546804e-06 -0.0065487097 0 10106700 -0.0065487129 -0.0065487129 3.4556433e-07 4.5408506e-07 2.9987166e-06 -2.4161087e-06 -0.0065487129 0 10106800 -0.0065487161 -0.0065487161 3.3900685e-07 4.4636582e-07 2.9492169e-06 -2.3785621e-06 -0.0065487161 0 10106900 -0.0065487192 -0.0065487192 3.3261832e-07 4.3884771e-07 2.9010116e-06 -2.3420044e-06 -0.0065487192 0 10107000 -0.0065487223 -0.0065487223 3.2639429e-07 4.315245e-07 2.8540591e-06 -2.3064007e-06 -0.0065487223 0 10107100 -0.0065487254 -0.0065487254 3.2033044e-07 4.2439016e-07 2.8083189e-06 -2.2717177e-06 -0.0065487254 0 10107200 -0.0065487284 -0.0065487284 3.1442253e-07 4.174389e-07 2.7637521e-06 -2.2379234e-06 -0.0065487284 0 10107300 -0.0065487314 -0.0065487314 3.0866636e-07 4.1066506e-07 2.7203214e-06 -2.2049874e-06 -0.0065487314 0 10107400 -0.0065487344 -0.0065487344 3.0305788e-07 4.0406322e-07 2.6779907e-06 -2.1728802e-06 -0.0065487344 0 10107500 -0.0065487373 -0.0065487373 2.9759308e-07 3.976281e-07 2.636725e-06 -2.1415739e-06 -0.0065487373 0 10107600 -0.0065487402 -0.0065487402 2.9226808e-07 3.9135464e-07 2.596491e-06 -2.1110414e-06 -0.0065487402 0 10107700 -0.006548743 -0.006548743 2.8707905e-07 3.8523789e-07 2.5572561e-06 -2.0812569e-06 -0.006548743 0 10107800 -0.0065487458 -0.0065487458 2.8202227e-07 3.7927311e-07 2.5189893e-06 -2.0521956e-06 -0.0065487458 0 10107900 -0.0065487486 -0.0065487486 2.7709412e-07 3.734557e-07 2.4816604e-06 -2.0238338e-06 -0.0065487486 0 10108000 -0.0065487514 -0.0065487514 2.7229103e-07 3.6778121e-07 2.4452404e-06 -1.9961485e-06 -0.0065487514 0 10108100 -0.0065487541 -0.0065487541 2.6760957e-07 3.6224533e-07 2.4097012e-06 -1.9691178e-06 -0.0065487541 0 10108200 -0.0065487568 -0.0065487568 2.6304635e-07 3.5684392e-07 2.3750159e-06 -1.9427207e-06 -0.0065487568 0 10108300 -0.0065487594 -0.0065487594 2.585981e-07 3.5157296e-07 2.3411583e-06 -1.9169369e-06 -0.0065487594 0 10108400 -0.0065487621 -0.0065487621 2.5426161e-07 3.4642853e-07 2.3081033e-06 -1.891747e-06 -0.0065487621 0 10108500 -0.0065487647 -0.0065487647 2.5003378e-07 3.414069e-07 2.2758266e-06 -1.8671322e-06 -0.0065487647 0 10108600 -0.0065487672 -0.0065487672 2.4591155e-07 3.3650443e-07 2.2443047e-06 -1.8430745e-06 -0.0065487672 0 10108700 -0.0065487698 -0.0065487698 2.4189201e-07 3.3171759e-07 2.2135151e-06 -1.8195566e-06 -0.0065487698 0 10108800 -0.0065487723 -0.0065487723 2.3797223e-07 3.2704297e-07 2.1834357e-06 -1.796562e-06 -0.0065487723 0 10108900 -0.0065487748 -0.0065487748 2.3414946e-07 3.2247729e-07 2.1540456e-06 -1.7740745e-06 -0.0065487748 0 10108972 -0.0065487766 -0.0065487766 2.314556e-07 3.1925567e-07 2.1332999e-06 -1.7581888e-06 -0.0065487766 0 Loop time of 43.6379 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654798106777 -0.00654877656347 -0.00654877658813 Force two-norm initial, final = 7.19485e-05 4.9654e-06 Force max component initial, final = 6.96503e-05 1.21135e-06 Final line search alpha, max atom move = 1 1.21135e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.11 | 39.11 | 39.11 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0848 | 1.0848 | 1.0848 | 0.0 | 2.49 Output | 0.060485 | 0.060485 | 0.060485 | 0.0 | 0.14 Modify | 0.031229 | 0.031229 | 0.031229 | 0.0 | 0.07 Other | | 3.352 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10108972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10108972 -0.0065431549 -0.0065431549 0.0077304772 -0.0020143959 -0.000347572 0.0255534 -0.0065431549 0 10109000 -0.0065431896 -0.0065431896 0.00014358178 -0.001050834 -0.00065009865 0.0021316779 -0.0065431896 0 10109100 -0.0065432173 -0.0065432173 1.5446761e-06 4.7744508e-06 1.8632475e-05 -1.8772898e-05 -0.0065432173 0 10109200 -0.0065432433 -0.0065432433 1.5590477e-06 5.6453501e-06 1.7820427e-05 -1.8788634e-05 -0.0065432433 0 10109300 -0.006543268 -0.006543268 1.5719394e-06 5.479727e-06 1.7245283e-05 -1.8009191e-05 -0.006543268 0 10109400 -0.0065432914 -0.0065432914 1.5797984e-06 5.3178238e-06 1.6694528e-05 -1.7272957e-05 -0.0065432914 0 10109500 -0.0065433137 -0.0065433137 1.5831686e-06 5.1613664e-06 1.6165602e-05 -1.6577462e-05 -0.0065433137 0 10109600 -0.0065433349 -0.0065433349 1.5825464e-06 5.0101825e-06 1.5657511e-05 -1.5920055e-05 -0.0065433349 0 10109700 -0.006543355 -0.006543355 1.5783823e-06 4.8640994e-06 1.5169322e-05 -1.5298274e-05 -0.006543355 0 10109800 -0.0065433743 -0.0065433743 1.5710849e-06 4.7229483e-06 1.4700145e-05 -1.4709839e-05 -0.0065433743 0 10109900 -0.0065433927 -0.0065433927 1.5610246e-06 4.5865651e-06 1.4249137e-05 -1.4152628e-05 -0.0065433927 0 10110000 -0.0065434102 -0.0065434102 1.5485373e-06 4.4547896e-06 1.3815496e-05 -1.3624674e-05 -0.0065434102 0 10110100 -0.006543427 -0.006543427 1.5339271e-06 4.3274661e-06 1.3398463e-05 -1.3124147e-05 -0.006543427 0 10110200 -0.006543443 -0.006543443 1.5174692e-06 4.2044435e-06 1.2997311e-05 -1.2649347e-05 -0.006543443 0 10110300 -0.0065434584 -0.0065434584 1.4994125e-06 4.0855748e-06 1.2611354e-05 -1.2198692e-05 -0.0065434584 0 10110400 -0.0065434732 -0.0065434732 1.4799822e-06 3.9707172e-06 1.2239937e-05 -1.1770708e-05 -0.0065434732 0 10110500 -0.0065434873 -0.0065434873 1.4593813e-06 3.8597325e-06 1.1882435e-05 -1.1364024e-05 -0.0065434873 0 10110600 -0.0065435009 -0.0065435009 1.4377931e-06 3.7524865e-06 1.1538257e-05 -1.0977364e-05 -0.0065435009 0 10110700 -0.006543514 -0.006543514 1.415383e-06 3.6488491e-06 1.1206835e-05 -1.0609536e-05 -0.006543514 0 10110800 -0.0065435266 -0.0065435266 1.3922995e-06 3.5486946e-06 1.0887633e-05 -1.0259429e-05 -0.0065435266 0 10110900 -0.0065435387 -0.0065435387 1.3686765e-06 3.451901e-06 1.0580138e-05 -9.9260092e-06 -0.0065435387 0 10111000 -0.0065435504 -0.0065435504 1.3446338e-06 3.3583504e-06 1.0283859e-05 -9.6083079e-06 -0.0065435504 0 10111100 -0.0065435617 -0.0065435617 1.3202792e-06 3.2679288e-06 9.9983311e-06 -9.3054222e-06 -0.0065435617 0 10111200 -0.0065435726 -0.0065435726 1.295709e-06 3.1805259e-06 9.7231094e-06 -9.0165083e-06 -0.0065435726 0 10111300 -0.0065435832 -0.0065435832 1.2710091e-06 3.0960351e-06 9.4577695e-06 -8.7407773e-06 -0.0065435832 0 10111400 -0.0065435934 -0.0065435934 1.2462562e-06 3.0143534e-06 9.2019064e-06 -8.4774911e-06 -0.0065435934 0 10111500 -0.0065436032 -0.0065436032 1.2215185e-06 2.9353813e-06 8.9551336e-06 -8.2259594e-06 -0.0065436032 0 10111600 -0.0065436128 -0.0065436128 1.1968564e-06 2.8590227e-06 8.7170822e-06 -7.9855357e-06 -0.0065436128 0 10111700 -0.0065436221 -0.0065436221 1.1723234e-06 2.785185e-06 8.4873996e-06 -7.7556143e-06 -0.0065436221 0 10111800 -0.0065436311 -0.0065436311 1.1479666e-06 2.7137786e-06 8.2657492e-06 -7.5356279e-06 -0.0065436311 0 10111900 -0.0065436399 -0.0065436399 1.1238273e-06 2.644717e-06 8.0518092e-06 -7.3250444e-06 -0.0065436399 0 10112000 -0.0065436484 -0.0065436484 1.0999416e-06 2.577917e-06 7.8452724e-06 -7.1233647e-06 -0.0065436484 0 10112100 -0.0065436566 -0.0065436566 1.0763408e-06 2.5132981e-06 7.6458447e-06 -6.9301204e-06 -0.0065436566 0 10112200 -0.0065436647 -0.0065436647 1.0530522e-06 2.4507828e-06 7.4532453e-06 -6.7448716e-06 -0.0065436647 0 10112300 -0.0065436725 -0.0065436725 1.0300988e-06 2.3902962e-06 7.2672054e-06 -6.5672052e-06 -0.0065436725 0 10112400 -0.0065436802 -0.0065436802 1.0075005e-06 2.3317664e-06 7.087468e-06 -6.3967328e-06 -0.0065436802 0 10112500 -0.0065436876 -0.0065436876 9.8527386e-07 2.2751237e-06 6.9137872e-06 -6.2330893e-06 -0.0065436876 0 10112600 -0.0065436949 -0.0065436949 9.6343257e-07 2.2203012e-06 6.7459277e-06 -6.0759311e-06 -0.0065436949 0 10112700 -0.006543702 -0.006543702 9.4198783e-07 2.1672342e-06 6.5836643e-06 -5.924935e-06 -0.006543702 0 10112800 -0.0065437089 -0.0065437089 9.2094855e-07 2.1158606e-06 6.4267814e-06 -5.7797964e-06 -0.0065437089 0 10112900 -0.0065437157 -0.0065437157 9.0032152e-07 2.0661203e-06 6.2750727e-06 -5.6402284e-06 -0.0065437157 0 10113000 -0.0065437223 -0.0065437223 8.8011172e-07 2.0179555e-06 6.1283403e-06 -5.5059607e-06 -0.0065437223 0 10113100 -0.0065437288 -0.0065437288 8.603225e-07 1.9713106e-06 5.9863951e-06 -5.3767382e-06 -0.0065437288 0 10113200 -0.0065437352 -0.0065437352 8.4095566e-07 1.926132e-06 5.8490556e-06 -5.2523206e-06 -0.0065437352 0 10113300 -0.0065437414 -0.0065437414 8.2201175e-07 1.8823678e-06 5.716148e-06 -5.1324806e-06 -0.0065437414 0 10113400 -0.0065437475 -0.0065437475 8.0349012e-07 1.8399683e-06 5.5875058e-06 -5.0170038e-06 -0.0065437475 0 10113500 -0.0065437535 -0.0065437535 7.853891e-07 1.7988856e-06 5.4629694e-06 -4.9056878e-06 -0.0065437535 0 10113600 -0.0065437593 -0.0065437593 7.677061e-07 1.7590735e-06 5.3423858e-06 -4.798341e-06 -0.0065437593 0 10113700 -0.0065437651 -0.0065437651 7.5043771e-07 1.7204874e-06 5.2256081e-06 -4.6947824e-06 -0.0065437651 0 10113800 -0.0065437707 -0.0065437707 7.3357986e-07 1.6830844e-06 5.1124958e-06 -4.5948406e-06 -0.0065437707 0 10113900 -0.0065437762 -0.0065437762 7.171278e-07 1.6468233e-06 5.0029138e-06 -4.4983537e-06 -0.0065437762 0 10114000 -0.0065437817 -0.0065437817 7.0107632e-07 1.6116643e-06 4.8967328e-06 -4.4051681e-06 -0.0065437817 0 10114100 -0.006543787 -0.006543787 6.8541969e-07 1.577569e-06 4.7938284e-06 -4.3151383e-06 -0.006543787 0 10114200 -0.0065437923 -0.0065437923 6.7015184e-07 1.5445007e-06 4.6940815e-06 -4.2281267e-06 -0.0065437923 0 10114300 -0.0065437974 -0.0065437974 6.5526634e-07 1.5124236e-06 4.5973778e-06 -4.1440024e-06 -0.0065437974 0 10114400 -0.0065438025 -0.0065438025 6.4075647e-07 1.4813037e-06 4.5036074e-06 -4.0626416e-06 -0.0065438025 0 10114500 -0.0065438075 -0.0065438075 6.2661534e-07 1.4511079e-06 4.4126649e-06 -3.9839268e-06 -0.0065438075 0 10114600 -0.0065438124 -0.0065438124 6.128358e-07 1.4218044e-06 4.3244491e-06 -3.9077461e-06 -0.0065438124 0 10114700 -0.0065438173 -0.0065438173 5.9941063e-07 1.3933627e-06 4.2388629e-06 -3.8339937e-06 -0.0065438173 0 10114800 -0.006543822 -0.006543822 5.8633245e-07 1.3657532e-06 4.1558129e-06 -3.7625688e-06 -0.006543822 0 10114900 -0.0065438267 -0.0065438267 5.7359384e-07 1.3389477e-06 4.0752094e-06 -3.6933756e-06 -0.0065438267 0 10115000 -0.0065438314 -0.0065438314 5.611873e-07 1.3129186e-06 3.9969663e-06 -3.6263231e-06 -0.0065438314 0 10115100 -0.0065438359 -0.0065438359 5.4910534e-07 1.2876398e-06 3.9210009e-06 -3.5613246e-06 -0.0065438359 0 10115200 -0.0065438404 -0.0065438404 5.3734046e-07 1.2630857e-06 3.8472335e-06 -3.4982978e-06 -0.0065438404 0 10115300 -0.0065438449 -0.0065438449 5.2588517e-07 1.239232e-06 3.7755878e-06 -3.4371643e-06 -0.0065438449 0 10115400 -0.0065438492 -0.0065438492 5.1473203e-07 1.2160551e-06 3.7059902e-06 -3.3778492e-06 -0.0065438492 0 10115500 -0.0065438535 -0.0065438535 5.0387366e-07 1.1935322e-06 3.6383701e-06 -3.3202813e-06 -0.0065438535 0 10115600 -0.0065438578 -0.0065438578 4.9330273e-07 1.1716415e-06 3.5726596e-06 -3.2643929e-06 -0.0065438578 0 10115700 -0.006543862 -0.006543862 4.8301201e-07 1.150362e-06 3.5087933e-06 -3.2101192e-06 -0.006543862 0 10115800 -0.0065438661 -0.0065438661 4.7299434e-07 1.1296732e-06 3.4467084e-06 -3.1573986e-06 -0.0065438661 0 10115900 -0.0065438702 -0.0065438702 4.6324269e-07 1.1095556e-06 3.3863445e-06 -3.1061721e-06 -0.0065438702 0 10116000 -0.0065438743 -0.0065438743 4.537501e-07 1.0899903e-06 3.3276435e-06 -3.0563835e-06 -0.0065438743 0 10116100 -0.0065438782 -0.0065438782 4.4450975e-07 1.0709592e-06 3.2705493e-06 -3.0079793e-06 -0.0065438782 0 10116200 -0.0065438822 -0.0065438822 4.3551494e-07 1.0524447e-06 3.2150082e-06 -2.9609081e-06 -0.0065438822 0 10116300 -0.0065438861 -0.0065438861 4.2675909e-07 1.03443e-06 3.1609683e-06 -2.915121e-06 -0.0065438861 0 10116400 -0.0065438899 -0.0065438899 4.1823572e-07 1.0168986e-06 3.1083798e-06 -2.8705712e-06 -0.0065438899 0 10116500 -0.0065438937 -0.0065438937 4.0993853e-07 9.9983488e-07 3.0571946e-06 -2.8272139e-06 -0.0065438937 0 10116600 -0.0065438975 -0.0065438975 4.0186132e-07 9.8322375e-07 3.0073665e-06 -2.7850063e-06 -0.0065438975 0 10116700 -0.0065439012 -0.0065439012 3.9399803e-07 9.6705056e-07 2.9588511e-06 -2.7439076e-06 -0.0065439012 0 10116800 -0.0065439049 -0.0065439049 3.8634274e-07 9.5130124e-07 2.9116054e-06 -2.7038784e-06 -0.0065439049 0 10116900 -0.0065439085 -0.0065439085 3.7888967e-07 9.3596221e-07 2.8655881e-06 -2.6648813e-06 -0.0065439085 0 10117000 -0.0065439121 -0.0065439121 3.7163316e-07 9.2102035e-07 2.8207596e-06 -2.6268804e-06 -0.0065439121 0 10117100 -0.0065439156 -0.0065439156 3.6456772e-07 9.0646303e-07 2.7770814e-06 -2.5898413e-06 -0.0065439156 0 10117200 -0.0065439191 -0.0065439191 3.5768794e-07 8.9227806e-07 2.7345166e-06 -2.5537309e-06 -0.0065439191 0 10117300 -0.0065439226 -0.0065439226 3.5098859e-07 8.7845367e-07 2.6930297e-06 -2.5185176e-06 -0.0065439226 0 10117400 -0.0065439261 -0.0065439261 3.4446457e-07 8.6497853e-07 2.6525864e-06 -2.4841712e-06 -0.0065439261 0 10117500 -0.0065439295 -0.0065439295 3.381109e-07 8.5184171e-07 2.6131535e-06 -2.4506626e-06 -0.0065439295 0 10117600 -0.0065439328 -0.0065439328 3.3192273e-07 8.3903262e-07 2.5746994e-06 -2.4179638e-06 -0.0065439328 0 10117700 -0.0065439362 -0.0065439362 3.2589534e-07 8.2654107e-07 2.5371931e-06 -2.3860481e-06 -0.0065439362 0 10117800 -0.0065439395 -0.0065439395 3.2002413e-07 8.1435721e-07 2.5006051e-06 -2.3548899e-06 -0.0065439395 0 10117900 -0.0065439427 -0.0065439427 3.1430465e-07 8.0247158e-07 2.4649068e-06 -2.3244645e-06 -0.0065439427 0 10118000 -0.006543946 -0.006543946 3.0873255e-07 7.9087499e-07 2.4300708e-06 -2.2947481e-06 -0.006543946 0 10118100 -0.0065439492 -0.0065439492 3.0330362e-07 7.795586e-07 2.3960702e-06 -2.265718e-06 -0.0065439492 0 10118200 -0.0065439523 -0.0065439523 2.9801372e-07 7.6851385e-07 2.3628797e-06 -2.2373524e-06 -0.0065439523 0 10118300 -0.0065439555 -0.0065439555 2.9285888e-07 7.5773251e-07 2.3304743e-06 -2.2096301e-06 -0.0065439555 0 10118400 -0.0065439586 -0.0065439586 2.8783522e-07 7.472066e-07 2.2988302e-06 -2.1825311e-06 -0.0065439586 0 10118500 -0.0065439617 -0.0065439617 2.8293897e-07 7.3692844e-07 2.2679244e-06 -2.1560359e-06 -0.0065439617 0 10118600 -0.0065439647 -0.0065439647 2.7816648e-07 7.2689059e-07 2.2377346e-06 -2.1301257e-06 -0.0065439647 0 10118700 -0.0065439677 -0.0065439677 2.7351419e-07 7.1708588e-07 2.2082393e-06 -2.1047826e-06 -0.0065439677 0 10118800 -0.0065439707 -0.0065439707 2.6897865e-07 7.0750738e-07 2.1794179e-06 -2.0799893e-06 -0.0065439707 0 10118900 -0.0065439737 -0.0065439737 2.6455651e-07 6.9814837e-07 2.1512502e-06 -2.0557291e-06 -0.0065439737 0 10118972 -0.0065439758 -0.0065439758 2.6144096e-07 6.9154217e-07 2.1313635e-06 -2.0385828e-06 -0.0065439758 0 Loop time of 43.8604 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654315489818 -0.00654397578039 -0.00654397580973 Force two-norm initial, final = 6.99216e-05 5.41682e-06 Force max component initial, final = 6.75677e-05 1.27384e-06 Final line search alpha, max atom move = 1 1.27384e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.344 | 39.344 | 39.344 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0485 | 1.0485 | 1.0485 | 0.0 | 2.39 Output | 0.023847 | 0.023847 | 0.023847 | 0.0 | 0.05 Modify | 0.072043 | 0.072043 | 0.072043 | 0.0 | 0.16 Other | | 3.372 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10118972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10118972 -0.0065431656 -0.0065431656 0.0011291854 0.00022030163 -0.00061831647 0.003785571 -0.0065431656 0 10119000 -0.0065431674 -0.0065431674 2.1513874e-05 -5.2712528e-05 -0.00019996491 0.00031721906 -0.0065431674 0 10119100 -0.0065431716 -0.0065431716 7.3143057e-07 1.5851431e-06 4.2191279e-06 -3.6099792e-06 -0.0065431716 0 10119200 -0.0065431758 -0.0065431758 7.1361798e-07 1.4269274e-06 4.3641733e-06 -3.6502468e-06 -0.0065431758 0 10119300 -0.0065431798 -0.0065431798 6.9655063e-07 1.3947031e-06 4.2683961e-06 -3.5734473e-06 -0.0065431798 0 10119400 -0.0065431838 -0.0065431838 6.7992809e-07 1.3639366e-06 4.1751715e-06 -3.4993239e-06 -0.0065431838 0 10119500 -0.0065431877 -0.0065431877 6.6374256e-07 1.3341251e-06 4.0848934e-06 -3.4277908e-06 -0.0065431877 0 10119600 -0.0065431915 -0.0065431915 6.4798584e-07 1.305234e-06 3.9974558e-06 -3.3587322e-06 -0.0065431915 0 10119700 -0.0065431953 -0.0065431953 6.3264951e-07 1.2772315e-06 3.9127555e-06 -3.2920384e-06 -0.0065431953 0 10119800 -0.0065431991 -0.0065431991 6.1772496e-07 1.2500869e-06 3.8306935e-06 -3.2276055e-06 -0.0065431991 0 10119900 -0.0065432028 -0.0065432028 6.0320348e-07 1.2237706e-06 3.7511746e-06 -3.1653348e-06 -0.0065432028 0 10120000 -0.0065432064 -0.0065432064 5.8907622e-07 1.1982541e-06 3.6741074e-06 -3.1051329e-06 -0.0065432064 0 10120100 -0.00654321 -0.00654321 5.7533431e-07 1.1735098e-06 3.5994042e-06 -3.0469111e-06 -0.00654321 0 10120200 -0.0065432135 -0.0065432135 5.6196883e-07 1.1495112e-06 3.5269804e-06 -2.9905851e-06 -0.0065432135 0 10120300 -0.006543217 -0.006543217 5.4897088e-07 1.1262328e-06 3.4567549e-06 -2.936075e-06 -0.006543217 0 10120400 -0.0065432204 -0.0065432204 5.3633157e-07 1.1036498e-06 3.3886497e-06 -2.8833049e-06 -0.0065432204 0 10120500 -0.0065432238 -0.0065432238 5.2404205e-07 1.0817386e-06 3.32259e-06 -2.8322025e-06 -0.0065432238 0 10120600 -0.0065432272 -0.0065432272 5.1209353e-07 1.0604762e-06 3.2585035e-06 -2.7826991e-06 -0.0065432272 0 10120700 -0.0065432305 -0.0065432305 5.0047734e-07 1.0398405e-06 3.196321e-06 -2.7347295e-06 -0.0065432305 0 10120800 -0.0065432338 -0.0065432338 4.8918487e-07 1.0198103e-06 3.1359758e-06 -2.6882315e-06 -0.0065432338 0 10120900 -0.006543237 -0.006543237 4.7820761e-07 1.000365e-06 3.0774039e-06 -2.643146e-06 -0.006543237 0 10121000 -0.0065432402 -0.0065432402 4.675372e-07 9.8148478e-07 3.0205435e-06 -2.5994167e-06 -0.0065432402 0 10121100 -0.0065432433 -0.0065432433 4.5716538e-07 9.6315065e-07 2.9653354e-06 -2.5569899e-06 -0.0065432433 0 10121200 -0.0065432465 -0.0065432465 4.4708406e-07 9.4534419e-07 2.9117225e-06 -2.5158145e-06 -0.0065432465 0 10121300 -0.0065432496 -0.0065432496 4.3728526e-07 9.2804769e-07 2.8596499e-06 -2.4758418e-06 -0.0065432496 0 10121400 -0.0065432526 -0.0065432526 4.2776117e-07 9.1124403e-07 2.8090647e-06 -2.4370252e-06 -0.0065432526 0 10121500 -0.0065432556 -0.0065432556 4.1850413e-07 8.9491676e-07 2.7599162e-06 -2.3993206e-06 -0.0065432556 0 10121600 -0.0065432586 -0.0065432586 4.0950663e-07 8.7904997e-07 2.7121554e-06 -2.3626854e-06 -0.0065432586 0 10121700 -0.0065432616 -0.0065432616 4.0076134e-07 8.6362835e-07 2.6657351e-06 -2.3270795e-06 -0.0065432616 0 10121800 -0.0065432645 -0.0065432645 3.9226106e-07 8.4863712e-07 2.6206102e-06 -2.2924641e-06 -0.0065432645 0 10121900 -0.0065432674 -0.0065432674 3.8399878e-07 8.3406204e-07 2.5767368e-06 -2.2588025e-06 -0.0065432674 0 10122000 -0.0065432703 -0.0065432703 3.7596764e-07 8.1988938e-07 2.5340729e-06 -2.2260594e-06 -0.0065432703 0 10122100 -0.0065432731 -0.0065432731 3.6816096e-07 8.0610589e-07 2.4925782e-06 -2.1942012e-06 -0.0065432731 0 10122200 -0.0065432759 -0.0065432759 3.605722e-07 7.9269879e-07 2.4522135e-06 -2.1631957e-06 -0.0065432759 0 10122300 -0.0065432787 -0.0065432787 3.5319501e-07 7.7965576e-07 2.4129414e-06 -2.1330121e-06 -0.0065432787 0 10122400 -0.0065432815 -0.0065432815 3.460232e-07 7.6696494e-07 2.3747257e-06 -2.103621e-06 -0.0065432815 0 10122500 -0.0065432842 -0.0065432842 3.3905071e-07 7.5461483e-07 2.3375315e-06 -2.0749942e-06 -0.0065432842 0 10122600 -0.0065432869 -0.0065432869 3.3227166e-07 7.4259439e-07 2.3013253e-06 -2.0471047e-06 -0.0065432869 0 10122700 -0.0065432896 -0.0065432896 3.2568035e-07 7.3089297e-07 2.2660747e-06 -2.0199266e-06 -0.0065432896 0 10122800 -0.0065432923 -0.0065432923 3.192712e-07 7.1950025e-07 2.2317485e-06 -1.9934352e-06 -0.0065432923 0 10122900 -0.0065432949 -0.0065432949 3.1303879e-07 7.0840633e-07 2.1983168e-06 -1.9676068e-06 -0.0065432949 0 10123000 -0.0065432975 -0.0065432975 3.0697788e-07 6.9760164e-07 2.1657506e-06 -1.9424186e-06 -0.0065432975 0 10123100 -0.0065433001 -0.0065433001 3.0108332e-07 6.8707691e-07 2.1340219e-06 -1.9178488e-06 -0.0065433001 0 10123200 -0.0065433027 -0.0065433027 2.9535018e-07 6.7682324e-07 2.1031038e-06 -1.8938765e-06 -0.0065433027 0 10123300 -0.0065433053 -0.0065433053 2.897736e-07 6.6683204e-07 2.0729704e-06 -1.8704817e-06 -0.0065433053 0 10123400 -0.0065433078 -0.0065433078 2.8434891e-07 6.5709498e-07 2.0435967e-06 -1.847645e-06 -0.0065433078 0 10123500 -0.0065433103 -0.0065433103 2.7907154e-07 6.4760405e-07 2.0149586e-06 -1.825348e-06 -0.0065433103 0 10123600 -0.0065433128 -0.0065433128 2.7393709e-07 6.3835153e-07 1.9870328e-06 -1.8035731e-06 -0.0065433128 0 10123700 -0.0065433152 -0.0065433152 2.6894125e-07 6.2932995e-07 1.9597968e-06 -1.782303e-06 -0.0065433152 0 10123800 -0.0065433177 -0.0065433177 2.6407988e-07 6.2053211e-07 1.9332291e-06 -1.7615215e-06 -0.0065433177 0 10123900 -0.0065433201 -0.0065433201 2.5934894e-07 6.1195104e-07 1.9073087e-06 -1.7412129e-06 -0.0065433201 0 10124000 -0.0065433225 -0.0065433225 2.5474449e-07 6.0358002e-07 1.8820154e-06 -1.721362e-06 -0.0065433225 0 10124100 -0.0065433249 -0.0065433249 2.5026276e-07 5.9541258e-07 1.8573299e-06 -1.7019542e-06 -0.0065433249 0 10124200 -0.0065433273 -0.0065433273 2.4590005e-07 5.8744245e-07 1.8332334e-06 -1.6829757e-06 -0.0065433273 0 10124300 -0.0065433296 -0.0065433296 2.4165278e-07 5.7966357e-07 1.8097077e-06 -1.664413e-06 -0.0065433296 0 10124400 -0.006543332 -0.006543332 2.3751751e-07 5.7207012e-07 1.7867355e-06 -1.6462531e-06 -0.006543332 0 10124500 -0.0065433343 -0.0065433343 2.3349086e-07 5.6465646e-07 1.7642998e-06 -1.6284836e-06 -0.0065433343 0 10124600 -0.0065433366 -0.0065433366 2.2956959e-07 5.5741713e-07 1.7423843e-06 -1.6110926e-06 -0.0065433366 0 10124700 -0.0065433389 -0.0065433389 2.2575054e-07 5.5034687e-07 1.7209733e-06 -1.5940685e-06 -0.0065433389 0 10124800 -0.0065433411 -0.0065433411 2.2203066e-07 5.4344061e-07 1.7000516e-06 -1.5774003e-06 -0.0065433411 0 10124900 -0.0065433434 -0.0065433434 2.1840698e-07 5.3669341e-07 1.6796047e-06 -1.5610771e-06 -0.0065433434 0 10125000 -0.0065433456 -0.0065433456 2.1487663e-07 5.3010055e-07 1.6596182e-06 -1.5450888e-06 -0.0065433456 0 10125100 -0.0065433478 -0.0065433478 2.1143684e-07 5.2365744e-07 1.6400785e-06 -1.5294254e-06 -0.0065433478 0 10125200 -0.00654335 -0.00654335 2.0808489e-07 5.1735963e-07 1.6209724e-06 -1.5140774e-06 -0.00654335 0 10125300 -0.0065433522 -0.0065433522 2.0481819e-07 5.1120286e-07 1.6022872e-06 -1.4990355e-06 -0.0065433522 0 10125400 -0.0065433544 -0.0065433544 2.0163421e-07 5.05183e-07 1.5840105e-06 -1.4842909e-06 -0.0065433544 0 10125500 -0.0065433565 -0.0065433565 1.9853049e-07 4.9929601e-07 1.5661304e-06 -1.4698349e-06 -0.0065433565 0 10125600 -0.0065433587 -0.0065433587 1.9550466e-07 4.9353805e-07 1.5486353e-06 -1.4556594e-06 -0.0065433587 0 10125700 -0.0065433608 -0.0065433608 1.9255444e-07 4.8790538e-07 1.5315142e-06 -1.4417563e-06 -0.0065433608 0 10125800 -0.0065433629 -0.0065433629 1.8967756e-07 4.8239437e-07 1.5147562e-06 -1.4281179e-06 -0.0065433629 0 10125900 -0.006543365 -0.006543365 1.868719e-07 4.7700154e-07 1.498351e-06 -1.4147369e-06 -0.006543365 0 10126000 -0.0065433671 -0.0065433671 1.8413535e-07 4.7172351e-07 1.4822885e-06 -1.401606e-06 -0.0065433671 0 10126100 -0.0065433691 -0.0065433691 1.814659e-07 4.6655699e-07 1.466559e-06 -1.3887183e-06 -0.0065433691 0 10126200 -0.0065433712 -0.0065433712 1.7886158e-07 4.6149884e-07 1.4511531e-06 -1.3760672e-06 -0.0065433712 0 10126300 -0.0065433732 -0.0065433732 1.7632049e-07 4.56546e-07 1.4360616e-06 -1.3636461e-06 -0.0065433732 0 10126400 -0.0065433752 -0.0065433752 1.738408e-07 4.5169549e-07 1.4212759e-06 -1.351449e-06 -0.0065433752 0 10126500 -0.0065433772 -0.0065433772 1.7142071e-07 4.4694447e-07 1.4067872e-06 -1.3394696e-06 -0.0065433772 0 10126600 -0.0065433792 -0.0065433792 1.6905851e-07 4.4229015e-07 1.3925876e-06 -1.3277022e-06 -0.0065433792 0 10126700 -0.0065433812 -0.0065433812 1.6675252e-07 4.3772986e-07 1.3786689e-06 -1.3161412e-06 -0.0065433812 0 10126800 -0.0065433832 -0.0065433832 1.6450112e-07 4.3326102e-07 1.3650235e-06 -1.3047811e-06 -0.0065433832 0 10126900 -0.0065433851 -0.0065433851 1.6230275e-07 4.2888109e-07 1.3516439e-06 -1.2936167e-06 -0.0065433851 0 10127000 -0.0065433871 -0.0065433871 1.6015589e-07 4.2458767e-07 1.3385229e-06 -1.2826429e-06 -0.0065433871 0 10127100 -0.006543389 -0.006543389 1.5805905e-07 4.2037837e-07 1.3256534e-06 -1.2718546e-06 -0.006543389 0 10127200 -0.0065433909 -0.0065433909 1.5601082e-07 4.1625095e-07 1.3130288e-06 -1.2612473e-06 -0.0065433909 0 10127300 -0.0065433929 -0.0065433929 1.5400982e-07 4.1220319e-07 1.3006426e-06 -1.2508163e-06 -0.0065433929 0 10127400 -0.0065433947 -0.0065433947 1.520547e-07 4.0823294e-07 1.2884882e-06 -1.240557e-06 -0.0065433947 0 10127500 -0.0065433966 -0.0065433966 1.5014417e-07 4.0433816e-07 1.2765597e-06 -1.2304653e-06 -0.0065433966 0 10127600 -0.0065433985 -0.0065433985 1.4827698e-07 4.0051682e-07 1.264851e-06 -1.2205369e-06 -0.0065433985 0 10127700 -0.0065434004 -0.0065434004 1.4645189e-07 3.9676699e-07 1.2533564e-06 -1.2107677e-06 -0.0065434004 0 10127800 -0.0065434022 -0.0065434022 1.4466774e-07 3.930868e-07 1.2420703e-06 -1.2011539e-06 -0.0065434022 0 10127900 -0.006543404 -0.006543404 1.429234e-07 3.8947442e-07 1.2309874e-06 -1.1916916e-06 -0.006543404 0 10128000 -0.0065434059 -0.0065434059 1.4121773e-07 3.8592809e-07 1.2201023e-06 -1.1823772e-06 -0.0065434059 0 10128100 -0.0065434077 -0.0065434077 1.3954967e-07 3.8244609e-07 1.20941e-06 -1.1732071e-06 -0.0065434077 0 10128200 -0.0065434095 -0.0065434095 1.3791819e-07 3.7902678e-07 1.1989056e-06 -1.1641778e-06 -0.0065434095 0 10128300 -0.0065434113 -0.0065434113 1.3632227e-07 3.7566853e-07 1.1885843e-06 -1.155286e-06 -0.0065434113 0 10128400 -0.0065434131 -0.0065434131 1.3476094e-07 3.7236982e-07 1.1784415e-06 -1.1465285e-06 -0.0065434131 0 10128500 -0.0065434148 -0.0065434148 1.3323325e-07 3.691291e-07 1.1684727e-06 -1.1379021e-06 -0.0065434148 0 10128600 -0.0065434166 -0.0065434166 1.3173827e-07 3.6594493e-07 1.1586736e-06 -1.1294037e-06 -0.0065434166 0 10128700 -0.0065434183 -0.0065434183 1.3027514e-07 3.6281589e-07 1.1490399e-06 -1.1210304e-06 -0.0065434183 0 10128800 -0.0065434201 -0.0065434201 1.2884297e-07 3.597406e-07 1.1395676e-06 -1.1127793e-06 -0.0065434201 0 10128900 -0.0065434218 -0.0065434218 1.2744093e-07 3.5671773e-07 1.1302527e-06 -1.1046476e-06 -0.0065434218 0 10128972 -0.0065434231 -0.0065434231 1.2644967e-07 3.5457298e-07 1.1236413e-06 -1.0988653e-06 -0.0065434231 0 Loop time of 43.8268 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654316564755 -0.00654342303695 -0.00654342305411 Force two-norm initial, final = 1.20836e-05 4.14352e-06 Force max component initial, final = 1.0015e-05 8.53689e-07 Final line search alpha, max atom move = 1 8.53689e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.278 | 39.278 | 39.278 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2194 | 1.2194 | 1.2194 | 0.0 | 2.78 Output | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.05 Modify | 0.14126 | 0.14126 | 0.14126 | 0.0 | 0.32 Other | | 3.164 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10128972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10128972 -0.0065385807 -0.0065385807 0.0068117896 -0.0025878906 -0.00020114987 0.023224409 -0.0065385807 0 10129000 -0.0065386089 -0.0065386089 0.00012835022 -0.001039422 -0.00052540678 0.0019498794 -0.0065386089 0 10129100 -0.006538629 -0.006538629 2.1611152e-06 6.2417427e-06 1.5711236e-05 -1.5469633e-05 -0.006538629 0 10129200 -0.0065386479 -0.0065386479 2.140081e-06 7.1447222e-06 1.4840215e-05 -1.5564695e-05 -0.0065386479 0 10129300 -0.0065386658 -0.0065386658 2.1199947e-06 6.9297568e-06 1.4370653e-05 -1.4940425e-05 -0.0065386658 0 10129400 -0.0065386828 -0.0065386828 2.0973086e-06 6.7203819e-06 1.3921053e-05 -1.4349509e-05 -0.0065386828 0 10129500 -0.006538699 -0.006538699 2.0723665e-06 6.5185131e-06 1.348875e-05 -1.3790164e-05 -0.006538699 0 10129600 -0.0065387145 -0.0065387145 2.0454819e-06 6.3238678e-06 1.3072986e-05 -1.3260408e-05 -0.0065387145 0 10129700 -0.0065387292 -0.0065387292 2.0169383e-06 6.1361686e-06 1.2673047e-05 -1.2758401e-05 -0.0065387292 0 10129800 -0.0065387432 -0.0065387432 1.9869915e-06 5.9551497e-06 1.2288252e-05 -1.2282427e-05 -0.0065387432 0 10129900 -0.0065387566 -0.0065387566 1.9558726e-06 5.7805553e-06 1.1917954e-05 -1.1830891e-05 -0.0065387566 0 10130000 -0.0065387694 -0.0065387694 1.9237894e-06 5.6121402e-06 1.1561536e-05 -1.1402308e-05 -0.0065387694 0 10130100 -0.0065387816 -0.0065387816 1.8909295e-06 5.4496686e-06 1.1218412e-05 -1.0995293e-05 -0.0065387816 0 10130200 -0.0065387934 -0.0065387934 1.857461e-06 5.292914e-06 1.0888023e-05 -1.0608554e-05 -0.0065387934 0 10130300 -0.0065388046 -0.0065388046 1.8235351e-06 5.1416592e-06 1.0569835e-05 -1.0240889e-05 -0.0065388046 0 10130400 -0.0065388154 -0.0065388154 1.7892871e-06 4.9956952e-06 1.026334e-05 -9.8911737e-06 -0.0065388154 0 10130500 -0.0065388258 -0.0065388258 1.7548381e-06 4.8548215e-06 9.9680529e-06 -9.55836e-06 -0.0065388258 0 10130600 -0.0065388357 -0.0065388357 1.7202963e-06 4.7188453e-06 9.683512e-06 -9.2414685e-06 -0.0065388357 0 10130700 -0.0065388453 -0.0065388453 1.6857578e-06 4.5875817e-06 9.4092758e-06 -8.9395841e-06 -0.0065388453 0 10130800 -0.0065388546 -0.0065388546 1.6513082e-06 4.4608528e-06 9.1449232e-06 -8.6518515e-06 -0.0065388546 0 10130900 -0.0065388635 -0.0065388635 1.617023e-06 4.3384878e-06 8.890052e-06 -8.3774707e-06 -0.0065388635 0 10131000 -0.0065388721 -0.0065388721 1.5829693e-06 4.2203226e-06 8.6442783e-06 -8.1156931e-06 -0.0065388721 0 10131100 -0.0065388804 -0.0065388804 1.5492057e-06 4.1061998e-06 8.4072352e-06 -7.865818e-06 -0.0065388804 0 10131200 -0.0065388884 -0.0065388884 1.5157837e-06 3.9959677e-06 8.1785723e-06 -7.6271891e-06 -0.0065388884 0 10131300 -0.0065388962 -0.0065388962 1.482748e-06 3.889481e-06 7.9579546e-06 -7.3991915e-06 -0.0065388962 0 10131400 -0.0065389037 -0.0065389037 1.4501377e-06 3.7865999e-06 7.7450619e-06 -7.1812487e-06 -0.0065389037 0 10131500 -0.006538911 -0.006538911 1.417986e-06 3.68719e-06 7.539588e-06 -6.9728201e-06 -0.006538911 0 10131600 -0.0065389181 -0.0065389181 1.3863214e-06 3.5911224e-06 7.3412402e-06 -6.7733984e-06 -0.0065389181 0 10131700 -0.006538925 -0.006538925 1.355168e-06 3.4982731e-06 7.1497383e-06 -6.5825074e-06 -0.006538925 0 10131800 -0.0065389317 -0.0065389317 1.3245458e-06 3.4085228e-06 6.9648145e-06 -6.3997e-06 -0.0065389317 0 10131900 -0.0065389382 -0.0065389382 1.2944712e-06 3.3217571e-06 6.7862122e-06 -6.2245558e-06 -0.0065389382 0 10132000 -0.0065389445 -0.0065389445 1.2649574e-06 3.237866e-06 6.6136861e-06 -6.05668e-06 -0.0065389445 0 10132100 -0.0065389507 -0.0065389507 1.2360146e-06 3.1567438e-06 6.4470011e-06 -5.8957009e-06 -0.0065389507 0 10132200 -0.0065389567 -0.0065389567 1.2076506e-06 3.0782887e-06 6.2859323e-06 -5.7412692e-06 -0.0065389567 0 10132300 -0.0065389625 -0.0065389625 1.1798705e-06 3.002403e-06 6.1302642e-06 -5.5930557e-06 -0.0065389625 0 10132400 -0.0065389682 -0.0065389682 1.1526776e-06 2.928993e-06 5.9797904e-06 -5.4507508e-06 -0.0065389682 0 10132500 -0.0065389738 -0.0065389738 1.1260731e-06 2.8579683e-06 5.8343132e-06 -5.3140623e-06 -0.0065389738 0 10132600 -0.0065389793 -0.0065389793 1.1000567e-06 2.7892422e-06 5.693643e-06 -5.1827152e-06 -0.0065389793 0 10132700 -0.0065389846 -0.0065389846 1.0746265e-06 2.7227313e-06 5.5575984e-06 -5.05645e-06 -0.0065389846 0 10132800 -0.0065389898 -0.0065389898 1.0497795e-06 2.6583553e-06 5.4260052e-06 -4.935022e-06 -0.0065389898 0 10132900 -0.0065389949 -0.0065389949 1.0255113e-06 2.5960372e-06 5.2986965e-06 -4.8181999e-06 -0.0065389949 0 10133000 -0.0065389999 -0.0065389999 1.0018165e-06 2.5357028e-06 5.1755123e-06 -4.7057658e-06 -0.0065389999 0 10133100 -0.0065390048 -0.0065390048 9.7868894e-07 2.4772809e-06 5.0562993e-06 -4.5975134e-06 -0.0065390048 0 10133200 -0.0065390096 -0.0065390096 9.5612169e-07 2.4207029e-06 4.9409101e-06 -4.4932479e-06 -0.0065390096 0 10133300 -0.0065390143 -0.0065390143 9.3410706e-07 2.3659028e-06 4.8292036e-06 -4.3927853e-06 -0.0065390143 0 10133400 -0.006539019 -0.006539019 9.1263683e-07 2.3128174e-06 4.7210443e-06 -4.2959513e-06 -0.006539019 0 10133500 -0.0065390235 -0.0065390235 8.9170229e-07 2.2613855e-06 4.6163023e-06 -4.2025809e-06 -0.0065390235 0 10133600 -0.006539028 -0.006539028 8.7129431e-07 2.2115486e-06 4.5148526e-06 -4.1125183e-06 -0.006539028 0 10133700 -0.0065390324 -0.0065390324 8.5140345e-07 2.1632502e-06 4.4165755e-06 -4.0256154e-06 -0.0065390324 0 10133800 -0.0065390367 -0.0065390367 8.3201996e-07 2.1164361e-06 4.3213561e-06 -3.9417323e-06 -0.0065390367 0 10133900 -0.0065390409 -0.0065390409 8.1313391e-07 2.071054e-06 4.2290839e-06 -3.8607362e-06 -0.0065390409 0 10134000 -0.0065390451 -0.0065390451 7.9473515e-07 2.0270537e-06 4.1396529e-06 -3.7825012e-06 -0.0065390451 0 10134100 -0.0065390492 -0.0065390492 7.7681344e-07 1.9843868e-06 4.0529613e-06 -3.7069078e-06 -0.0065390492 0 10134200 -0.0065390532 -0.0065390532 7.5935845e-07 1.9430069e-06 3.9689111e-06 -3.6338427e-06 -0.0065390532 0 10134300 -0.0065390572 -0.0065390572 7.4235983e-07 1.9028691e-06 3.8874086e-06 -3.5631982e-06 -0.0065390572 0 10134400 -0.0065390611 -0.0065390611 7.2580716e-07 1.8639304e-06 3.8083632e-06 -3.4948721e-06 -0.0065390611 0 10134500 -0.006539065 -0.006539065 7.096901e-07 1.8261493e-06 3.7316883e-06 -3.4287673e-06 -0.006539065 0 10134600 -0.0065390688 -0.0065390688 6.9399829e-07 1.7894859e-06 3.6573005e-06 -3.3647915e-06 -0.0065390688 0 10134700 -0.0065390726 -0.0065390726 6.787215e-07 1.7539017e-06 3.5851196e-06 -3.3028568e-06 -0.0065390726 0 10134800 -0.0065390763 -0.0065390763 6.6384952e-07 1.7193598e-06 3.5150684e-06 -3.2428797e-06 -0.0065390763 0 10134900 -0.00653908 -0.00653908 6.493723e-07 1.6858246e-06 3.4470729e-06 -3.1847807e-06 -0.00653908 0 10135000 -0.0065390836 -0.0065390836 6.3527986e-07 1.6532618e-06 3.3810619e-06 -3.1284841e-06 -0.0065390836 0 10135100 -0.0065390872 -0.0065390872 6.2156237e-07 1.6216383e-06 3.3169668e-06 -3.0739179e-06 -0.0065390872 0 10135200 -0.0065390907 -0.0065390907 6.0821016e-07 1.5909223e-06 3.2547216e-06 -3.0210134e-06 -0.0065390907 0 10135300 -0.0065390942 -0.0065390942 5.9521369e-07 1.5610833e-06 3.194263e-06 -2.9697052e-06 -0.0065390942 0 10135400 -0.0065390976 -0.0065390976 5.8256358e-07 1.5320917e-06 3.1355299e-06 -2.9199308e-06 -0.0065390976 0 10135500 -0.006539101 -0.006539101 5.7025062e-07 1.5039191e-06 3.0784636e-06 -2.8716308e-06 -0.006539101 0 10135600 -0.0065391044 -0.0065391044 5.5826578e-07 1.4765381e-06 3.0230077e-06 -2.8247485e-06 -0.0065391044 0 10135700 -0.0065391077 -0.0065391077 5.4660022e-07 1.4499224e-06 2.9691078e-06 -2.7792295e-06 -0.0065391077 0 10135800 -0.006539111 -0.006539111 5.3524522e-07 1.4240465e-06 2.9167114e-06 -2.7350223e-06 -0.006539111 0 10135900 -0.0065391142 -0.0065391142 5.2419233e-07 1.398886e-06 2.8657683e-06 -2.6920773e-06 -0.0065391142 0 10136000 -0.0065391174 -0.0065391174 5.1343324e-07 1.3744173e-06 2.8162299e-06 -2.6503475e-06 -0.0065391174 0 10136100 -0.0065391206 -0.0065391206 5.0295981e-07 1.3506176e-06 2.7680496e-06 -2.6097878e-06 -0.0065391206 0 10136200 -0.0065391238 -0.0065391238 4.9276412e-07 1.327465e-06 2.7211822e-06 -2.5703549e-06 -0.0065391238 0 10136300 -0.0065391269 -0.0065391269 4.8283842e-07 1.3049385e-06 2.6755845e-06 -2.5320077e-06 -0.0065391269 0 10136400 -0.00653913 -0.00653913 4.7317516e-07 1.2830175e-06 2.6312148e-06 -2.4947069e-06 -0.00653913 0 10136500 -0.006539133 -0.006539133 4.6376696e-07 1.2616825e-06 2.5880329e-06 -2.4584145e-06 -0.006539133 0 10136600 -0.006539136 -0.006539136 4.5460663e-07 1.2409146e-06 2.5459999e-06 -2.4230946e-06 -0.006539136 0 10136700 -0.006539139 -0.006539139 4.4568718e-07 1.2206956e-06 2.5050786e-06 -2.3887126e-06 -0.006539139 0 10136800 -0.006539142 -0.006539142 4.3700178e-07 1.2010077e-06 2.465233e-06 -2.3552353e-06 -0.006539142 0 10136900 -0.0065391449 -0.0065391449 4.2854378e-07 1.181834e-06 2.4264284e-06 -2.322631e-06 -0.0065391449 0 10137000 -0.0065391479 -0.0065391479 4.2030671e-07 1.1631582e-06 2.3886313e-06 -2.2908694e-06 -0.0065391479 0 10137100 -0.0065391507 -0.0065391507 4.1228429e-07 1.1449644e-06 2.3518097e-06 -2.2599213e-06 -0.0065391507 0 10137200 -0.0065391536 -0.0065391536 4.0447038e-07 1.1272375e-06 2.3159324e-06 -2.2297587e-06 -0.0065391536 0 10137300 -0.0065391564 -0.0065391564 3.9685902e-07 1.1099626e-06 2.2809694e-06 -2.200355e-06 -0.0065391564 0 10137400 -0.0065391592 -0.0065391592 3.8944443e-07 1.0931257e-06 2.2468918e-06 -2.1716843e-06 -0.0065391592 0 10137500 -0.006539162 -0.006539162 3.8222098e-07 1.076713e-06 2.2136719e-06 -2.143722e-06 -0.006539162 0 10137600 -0.0065391648 -0.0065391648 3.7518318e-07 1.0607114e-06 2.1812827e-06 -2.1164445e-06 -0.0065391648 0 10137700 -0.0065391675 -0.0065391675 3.6832572e-07 1.045108e-06 2.1496982e-06 -2.0898291e-06 -0.0065391675 0 10137800 -0.0065391702 -0.0065391702 3.6164343e-07 1.0298906e-06 2.1188935e-06 -2.0638538e-06 -0.0065391702 0 10137900 -0.0065391729 -0.0065391729 3.5513129e-07 1.0150472e-06 2.0888445e-06 -2.0384978e-06 -0.0065391729 0 10138000 -0.0065391756 -0.0065391756 3.4878443e-07 1.0005665e-06 2.0595278e-06 -2.013741e-06 -0.0065391756 0 10138100 -0.0065391782 -0.0065391782 3.4259811e-07 9.864373e-07 2.0309209e-06 -1.9895639e-06 -0.0065391782 0 10138200 -0.0065391809 -0.0065391809 3.3656773e-07 9.7264894e-07 2.0030022e-06 -1.9659479e-06 -0.0065391809 0 10138300 -0.0065391835 -0.0065391835 3.3068883e-07 9.591911e-07 1.9757506e-06 -1.9428753e-06 -0.0065391835 0 10138400 -0.006539186 -0.006539186 3.2495707e-07 9.4605379e-07 1.9491461e-06 -1.9203287e-06 -0.006539186 0 10138500 -0.0065391886 -0.0065391886 3.1936825e-07 9.3322737e-07 1.923169e-06 -1.8982916e-06 -0.0065391886 0 10138600 -0.0065391912 -0.0065391912 3.1391829e-07 9.2070256e-07 1.8978004e-06 -1.8767481e-06 -0.0065391912 0 10138700 -0.0065391937 -0.0065391937 3.0860323e-07 9.0847032e-07 1.8730223e-06 -1.8556829e-06 -0.0065391937 0 10138800 -0.0065391962 -0.0065391962 3.0341922e-07 8.9652202e-07 1.8488169e-06 -1.8350812e-06 -0.0065391962 0 10138900 -0.0065391987 -0.0065391987 2.9836253e-07 8.8484921e-07 1.8251673e-06 -1.8149289e-06 -0.0065391987 0 10138972 -0.0065392005 -0.0065392005 2.9479852e-07 8.7661082e-07 1.8084745e-06 -1.8006897e-06 -0.0065392005 0 Loop time of 43.8027 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653858069148 -0.00653920042802 -0.00653920045267 Force two-norm initial, final = 6.35351e-05 4.96431e-06 Force max component initial, final = 6.14473e-05 1.08107e-06 Final line search alpha, max atom move = 1 1.08107e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.325 | 39.325 | 39.325 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0113 | 1.0113 | 1.0113 | 0.0 | 2.31 Output | 0.0035024 | 0.0035024 | 0.0035024 | 0.0 | 0.01 Modify | 0.067957 | 0.067957 | 0.067957 | 0.0 | 0.16 Other | | 3.395 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10138972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10138972 -0.0065346245 -0.0065346245 0.0065481726 -0.001892367 2.3691041e-05 0.021513194 -0.0065346245 0 10139000 -0.0065346489 -0.0065346489 0.00012408681 -0.00090395526 -0.00049773662 0.0017739523 -0.0065346489 0 10139100 -0.0065346679 -0.0065346679 2.4056337e-06 8.026988e-06 1.4528885e-05 -1.5338972e-05 -0.0065346679 0 10139200 -0.0065346859 -0.0065346859 2.3698258e-06 8.6744309e-06 1.3821714e-05 -1.5386668e-05 -0.0065346859 0 10139300 -0.0065347029 -0.0065347029 2.3356178e-06 8.4130179e-06 1.3394151e-05 -1.4800316e-05 -0.0065347029 0 10139400 -0.0065347192 -0.0065347192 2.2998653e-06 8.159608e-06 1.298441e-05 -1.4244421e-05 -0.0065347192 0 10139500 -0.0065347348 -0.0065347348 2.2628316e-06 7.9155474e-06 1.2590313e-05 -1.3717366e-05 -0.0065347348 0 10139600 -0.0065347497 -0.0065347497 2.2247551e-06 7.6804588e-06 1.2211182e-05 -1.3217376e-05 -0.0065347497 0 10139700 -0.006534764 -0.006534764 2.1858502e-06 7.4539773e-06 1.1846372e-05 -1.2742799e-05 -0.006534764 0 10139800 -0.0065347777 -0.0065347777 2.146309e-06 7.2357542e-06 1.149527e-05 -1.2292097e-05 -0.0065347777 0 10139900 -0.0065347908 -0.0065347908 2.1063036e-06 7.0254559e-06 1.1157293e-05 -1.1863838e-05 -0.0065347908 0 10140000 -0.0065348033 -0.0065348033 2.0659878e-06 6.8227636e-06 1.0831885e-05 -1.1456685e-05 -0.0065348033 0 10140100 -0.0065348154 -0.0065348154 2.025499e-06 6.6273723e-06 1.0518516e-05 -1.1069392e-05 -0.0065348154 0 10140200 -0.0065348271 -0.0065348271 1.9849592e-06 6.4389901e-06 1.0216683e-05 -1.0700795e-05 -0.0065348271 0 10140300 -0.0065348383 -0.0065348383 1.944477e-06 6.2573379e-06 9.925903e-06 -1.034981e-05 -0.0065348383 0 10140400 -0.0065348491 -0.0065348491 1.9041484e-06 6.0821484e-06 9.6457186e-06 -1.0015422e-05 -0.0065348491 0 10140500 -0.0065348595 -0.0065348595 1.8640583e-06 5.913166e-06 9.3756917e-06 -9.6966827e-06 -0.0065348595 0 10140600 -0.0065348696 -0.0065348696 1.8242812e-06 5.7501458e-06 9.1154048e-06 -9.3927069e-06 -0.0065348696 0 10140700 -0.0065348793 -0.0065348793 1.7848825e-06 5.5928534e-06 8.8644594e-06 -9.1026652e-06 -0.0065348793 0 10140800 -0.0065348887 -0.0065348887 1.7459191e-06 5.4410644e-06 8.622475e-06 -8.825782e-06 -0.0065348887 0 10140900 -0.0065348978 -0.0065348978 1.7074404e-06 5.2945638e-06 8.3890883e-06 -8.5613309e-06 -0.0065348978 0 10141000 -0.0065349066 -0.0065349066 1.6694889e-06 5.1531458e-06 8.1639524e-06 -8.3086314e-06 -0.0065349066 0 10141100 -0.0065349152 -0.0065349152 1.6321009e-06 5.0166129e-06 7.9467356e-06 -8.0670459e-06 -0.0065349152 0 10141200 -0.0065349235 -0.0065349235 1.595307e-06 4.8847764e-06 7.7371211e-06 -7.8359764e-06 -0.0065349235 0 10141300 -0.0065349316 -0.0065349316 1.5591331e-06 4.757455e-06 7.5348062e-06 -7.6148618e-06 -0.0065349316 0 10141400 -0.0065349394 -0.0065349394 1.5236002e-06 4.6344751e-06 7.3395013e-06 -7.4031758e-06 -0.0065349394 0 10141500 -0.006534947 -0.006534947 1.4887254e-06 4.5156705e-06 7.1509296e-06 -7.2004239e-06 -0.006534947 0 10141600 -0.0065349545 -0.0065349545 1.454522e-06 4.4008815e-06 6.9688263e-06 -7.0061417e-06 -0.0065349545 0 10141700 -0.0065349617 -0.0065349617 1.4210003e-06 4.2899554e-06 6.792938e-06 -6.8198926e-06 -0.0065349617 0 10141800 -0.0065349688 -0.0065349688 1.3881672e-06 4.1827455e-06 6.6230225e-06 -6.6412662e-06 -0.0065349688 0 10141900 -0.0065349757 -0.0065349757 1.3560275e-06 4.0791111e-06 6.4588476e-06 -6.4698763e-06 -0.0065349757 0 10142000 -0.0065349824 -0.0065349824 1.3245832e-06 3.9789175e-06 6.3001915e-06 -6.3053595e-06 -0.0065349824 0 10142100 -0.006534989 -0.006534989 1.2938344e-06 3.8820352e-06 6.1468415e-06 -6.1473733e-06 -0.006534989 0 10142200 -0.0065349954 -0.0065349954 1.2637795e-06 3.7883402e-06 5.9985939e-06 -5.9955956e-06 -0.0065349954 0 10142300 -0.0065350017 -0.0065350017 1.234415e-06 3.6977134e-06 5.8552539e-06 -5.8497222e-06 -0.0065350017 0 10142400 -0.0065350078 -0.0065350078 1.2057362e-06 3.6100405e-06 5.7166347e-06 -5.7094667e-06 -0.0065350078 0 10142500 -0.0065350139 -0.0065350139 1.1777368e-06 3.5252119e-06 5.5825573e-06 -5.5745587e-06 -0.0065350139 0 10142600 -0.0065350198 -0.0065350198 1.1504098e-06 3.4431224e-06 5.4528503e-06 -5.4447432e-06 -0.0065350198 0 10142700 -0.0065350256 -0.0065350256 1.123747e-06 3.3636709e-06 5.3273492e-06 -5.319779e-06 -0.0065350256 0 10142800 -0.0065350312 -0.0065350312 1.0977394e-06 3.2867605e-06 5.2058965e-06 -5.1994388e-06 -0.0065350312 0 10142900 -0.0065350368 -0.0065350368 1.0723773e-06 3.212298e-06 5.0883412e-06 -5.0835074e-06 -0.0065350368 0 10143000 -0.0065350423 -0.0065350423 1.0476504e-06 3.1401941e-06 4.9745385e-06 -4.9717815e-06 -0.0065350423 0 10143100 -0.0065350477 -0.0065350477 1.0235479e-06 3.0703629e-06 4.8643493e-06 -4.8640686e-06 -0.0065350477 0 10143200 -0.0065350529 -0.0065350529 1.0000585e-06 3.002722e-06 4.7576405e-06 -4.7601869e-06 -0.0065350529 0 10143300 -0.0065350581 -0.0065350581 9.7717078e-07 2.9371921e-06 4.6542841e-06 -4.6599639e-06 -0.0065350581 0 10143400 -0.0065350632 -0.0065350632 9.5487278e-07 2.8736972e-06 4.5541576e-06 -4.5632364e-06 -0.0065350632 0 10143500 -0.0065350683 -0.0065350683 9.3315247e-07 2.8121641e-06 4.4571432e-06 -4.4698499e-06 -0.0065350683 0 10143600 -0.0065350732 -0.0065350732 9.1199763e-07 2.7525226e-06 4.3631279e-06 -4.3796577e-06 -0.0065350732 0 10143700 -0.0065350781 -0.0065350781 8.9139595e-07 2.6947053e-06 4.2720033e-06 -4.2925208e-06 -0.0065350781 0 10143800 -0.0065350829 -0.0065350829 8.7133505e-07 2.6386472e-06 4.1836652e-06 -4.2083072e-06 -0.0065350829 0 10143900 -0.0065350876 -0.0065350876 8.5180254e-07 2.5842861e-06 4.0980135e-06 -4.126892e-06 -0.0065350876 0 10144000 -0.0065350923 -0.0065350923 8.3278606e-07 2.5315619e-06 4.0149524e-06 -4.0481561e-06 -0.0065350923 0 10144100 -0.0065350969 -0.0065350969 8.1427327e-07 2.4804171e-06 3.9343894e-06 -3.9719867e-06 -0.0065350969 0 10144200 -0.0065351014 -0.0065351014 7.9625191e-07 2.4307962e-06 3.8562361e-06 -3.8982766e-06 -0.0065351014 0 10144300 -0.0065351059 -0.0065351059 7.7870986e-07 2.3826461e-06 3.7804072e-06 -3.8269237e-06 -0.0065351059 0 10144400 -0.0065351103 -0.0065351103 7.6163507e-07 2.3359153e-06 3.706821e-06 -3.7578311e-06 -0.0065351103 0 10144500 -0.0065351146 -0.0065351146 7.4501568e-07 2.2905548e-06 3.6353989e-06 -3.6909066e-06 -0.0065351146 0 10144600 -0.0065351189 -0.0065351189 7.2883995e-07 2.246517e-06 3.5660651e-06 -3.6260623e-06 -0.0065351189 0 10144700 -0.0065351232 -0.0065351232 7.1309634e-07 2.2037565e-06 3.4987472e-06 -3.5632147e-06 -0.0065351232 0 10144800 -0.0065351273 -0.0065351273 6.9777346e-07 2.1622292e-06 3.4333753e-06 -3.5022841e-06 -0.0065351273 0 10144900 -0.0065351315 -0.0065351315 6.8286016e-07 2.1218931e-06 3.3698821e-06 -3.4431948e-06 -0.0065351315 0 10145000 -0.0065351356 -0.0065351356 6.6834544e-07 2.0827075e-06 3.3082031e-06 -3.3858743e-06 -0.0065351356 0 10145100 -0.0065351396 -0.0065351396 6.5421856e-07 2.0446333e-06 3.2482762e-06 -3.3302539e-06 -0.0065351396 0 10145200 -0.0065351436 -0.0065351436 6.4046895e-07 2.0076329e-06 3.1900416e-06 -3.2762677e-06 -0.0065351436 0 10145300 -0.0065351476 -0.0065351476 6.2708629e-07 1.9716701e-06 3.1334418e-06 -3.223853e-06 -0.0065351476 0 10145400 -0.0065351515 -0.0065351515 6.1406047e-07 1.9367099e-06 3.0784215e-06 -3.17295e-06 -0.0065351515 0 10145500 -0.0065351554 -0.0065351554 6.013816e-07 1.9027189e-06 3.0249275e-06 -3.1235016e-06 -0.0065351554 0 10145600 -0.0065351592 -0.0065351592 5.8904002e-07 1.8696647e-06 2.9729084e-06 -3.0754531e-06 -0.0065351592 0 10145700 -0.006535163 -0.006535163 5.770263e-07 1.8375161e-06 2.9223151e-06 -3.0287523e-06 -0.006535163 0 10145800 -0.0065351667 -0.0065351667 5.6533122e-07 1.8062432e-06 2.8731e-06 -2.9833496e-06 -0.0065351667 0 10145900 -0.0065351704 -0.0065351704 5.5394581e-07 1.7758172e-06 2.8252174e-06 -2.9391971e-06 -0.0065351704 0 10146000 -0.0065351741 -0.0065351741 5.4286129e-07 1.74621e-06 2.7786232e-06 -2.8962494e-06 -0.0065351741 0 10146100 -0.0065351777 -0.0065351777 5.3206915e-07 1.7173951e-06 2.7332752e-06 -2.8544628e-06 -0.0065351777 0 10146200 -0.0065351813 -0.0065351813 5.2156107e-07 1.6893465e-06 2.6891324e-06 -2.8137957e-06 -0.0065351813 0 10146300 -0.0065351849 -0.0065351849 5.1132892e-07 1.6620394e-06 2.6461555e-06 -2.7742081e-06 -0.0065351849 0 10146400 -0.0065351885 -0.0065351885 5.0136484e-07 1.6354497e-06 2.6043067e-06 -2.7356619e-06 -0.0065351885 0 10146500 -0.006535192 -0.006535192 4.9166115e-07 1.6095543e-06 2.5635494e-06 -2.6981203e-06 -0.006535192 0 10146600 -0.0065351954 -0.0065351954 4.8221039e-07 1.584331e-06 2.5238485e-06 -2.6615483e-06 -0.0065351954 0 10146700 -0.0065351989 -0.0065351989 4.7300528e-07 1.5597582e-06 2.48517e-06 -2.6259124e-06 -0.0065351989 0 10146800 -0.0065352023 -0.0065352023 4.6403879e-07 1.5358153e-06 2.4474813e-06 -2.5911802e-06 -0.0065352023 0 10146900 -0.0065352057 -0.0065352057 4.5530403e-07 1.5124822e-06 2.4107508e-06 -2.5573209e-06 -0.0065352057 0 10147000 -0.006535209 -0.006535209 4.4679433e-07 1.4897398e-06 2.3749482e-06 -2.5243049e-06 -0.006535209 0 10147100 -0.0065352123 -0.0065352123 4.3850323e-07 1.4675693e-06 2.3400442e-06 -2.4921038e-06 -0.0065352123 0 10147200 -0.0065352156 -0.0065352156 4.3042441e-07 1.4459529e-06 2.3060105e-06 -2.4606902e-06 -0.0065352156 0 10147300 -0.0065352189 -0.0065352189 4.2255178e-07 1.4248733e-06 2.27282e-06 -2.430038e-06 -0.0065352189 0 10147400 -0.0065352221 -0.0065352221 4.1487937e-07 1.4043139e-06 2.2404463e-06 -2.400122e-06 -0.0065352221 0 10147500 -0.0065352253 -0.0065352253 4.0740145e-07 1.3842584e-06 2.2088641e-06 -2.3709181e-06 -0.0065352253 0 10147600 -0.0065352285 -0.0065352285 4.001124e-07 1.3646914e-06 2.1780489e-06 -2.3424031e-06 -0.0065352285 0 10147700 -0.0065352317 -0.0065352317 3.9300678e-07 1.3455979e-06 2.1479772e-06 -2.3145548e-06 -0.0065352317 0 10147800 -0.0065352348 -0.0065352348 3.8607933e-07 1.3269634e-06 2.1186262e-06 -2.2873516e-06 -0.0065352348 0 10147900 -0.0065352379 -0.0065352379 3.7932494e-07 1.308774e-06 2.0899738e-06 -2.260773e-06 -0.0065352379 0 10148000 -0.006535241 -0.006535241 3.7273863e-07 1.2910161e-06 2.061999e-06 -2.2347992e-06 -0.006535241 0 10148100 -0.0065352441 -0.0065352441 3.6631558e-07 1.2736768e-06 2.0346812e-06 -2.2094112e-06 -0.0065352441 0 10148200 -0.0065352471 -0.0065352471 3.6005112e-07 1.2567434e-06 2.0080007e-06 -2.1845906e-06 -0.0065352471 0 10148300 -0.0065352501 -0.0065352501 3.5394072e-07 1.2402038e-06 1.9819383e-06 -2.1603199e-06 -0.0065352501 0 10148400 -0.0065352531 -0.0065352531 3.4797997e-07 1.2240463e-06 1.9564756e-06 -2.1365819e-06 -0.0065352531 0 10148500 -0.0065352561 -0.0065352561 3.4216461e-07 1.2082595e-06 1.9315948e-06 -2.1133605e-06 -0.0065352561 0 10148600 -0.006535259 -0.006535259 3.3649051e-07 1.1928326e-06 1.9072788e-06 -2.0906398e-06 -0.006535259 0 10148700 -0.006535262 -0.006535262 3.3095363e-07 1.1777548e-06 1.8835109e-06 -2.0684048e-06 -0.006535262 0 10148800 -0.0065352649 -0.0065352649 3.255501e-07 1.1630161e-06 1.860275e-06 -2.0466408e-06 -0.0065352649 0 10148900 -0.0065352678 -0.0065352678 3.2027615e-07 1.1486066e-06 1.8375557e-06 -2.0253338e-06 -0.0065352678 0 10148972 -0.0065352698 -0.0065352698 3.1655707e-07 1.1384301e-06 1.8215092e-06 -2.010268e-06 -0.0065352698 0 Loop time of 43.7359 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653462453866 -0.00653526980874 -0.00653526983737 Force two-norm initial, final = 5.8901e-05 5.35069e-06 Force max component initial, final = 5.69472e-05 1.15177e-06 Final line search alpha, max atom move = 1 1.15177e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.436 | 39.436 | 39.436 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93422 | 0.93422 | 0.93422 | 0.0 | 2.14 Output | 0.0035038 | 0.0035038 | 0.0035038 | 0.0 | 0.01 Modify | 0.09243 | 0.09243 | 0.09243 | 0.0 | 0.21 Other | | 3.27 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10148972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10148972 -0.0065319006 -0.0065319006 0.0048798904 -0.0024673146 3.5458425e-05 0.017071527 -0.0065319006 0 10149000 -0.0065319171 -0.0065319171 9.3837942e-05 -0.00082611135 -0.00032551813 0.0014331433 -0.0065319171 0 10149100 -0.0065319319 -0.0065319319 2.4390149e-06 7.9947367e-06 1.2226525e-05 -1.2904217e-05 -0.0065319319 0 10149200 -0.0065319459 -0.0065319459 2.3908037e-06 8.6910685e-06 1.1434397e-05 -1.2953055e-05 -0.0065319459 0 10149300 -0.0065319593 -0.0065319593 2.3449034e-06 8.4353061e-06 1.1090771e-05 -1.2491367e-05 -0.0065319593 0 10149400 -0.0065319722 -0.0065319722 2.2987182e-06 8.1870376e-06 1.0761748e-05 -1.2052631e-05 -0.0065319722 0 10149500 -0.0065319845 -0.0065319845 2.252398e-06 7.9478771e-06 1.0445006e-05 -1.1635689e-05 -0.0065319845 0 10149600 -0.0065319964 -0.0065319964 2.2060774e-06 7.7174569e-06 1.0140023e-05 -1.1239248e-05 -0.0065319964 0 10149700 -0.0065320078 -0.0065320078 2.1598757e-06 7.4954211e-06 9.8463072e-06 -1.0862101e-05 -0.0065320078 0 10149800 -0.0065320188 -0.0065320188 2.1138983e-06 7.2814295e-06 9.5633898e-06 -1.0503124e-05 -0.0065320188 0 10149900 -0.0065320294 -0.0065320294 2.0682383e-06 7.0751567e-06 9.2908228e-06 -1.0161265e-05 -0.0065320294 0 10150000 -0.0065320396 -0.0065320396 2.0229771e-06 6.8762922e-06 9.0281792e-06 -9.8355399e-06 -0.0065320396 0 10150100 -0.0065320494 -0.0065320494 1.978186e-06 6.6845385e-06 8.7750514e-06 -9.525032e-06 -0.0065320494 0 10150200 -0.0065320589 -0.0065320589 1.9339267e-06 6.4996116e-06 8.5310503e-06 -9.2288817e-06 -0.0065320589 0 10150300 -0.0065320682 -0.0065320682 1.8902528e-06 6.3212397e-06 8.2958044e-06 -8.9462856e-06 -0.0065320682 0 10150400 -0.0065320771 -0.0065320771 1.84721e-06 6.1491625e-06 8.0689589e-06 -8.6764913e-06 -0.0065320771 0 10150500 -0.0065320857 -0.0065320857 1.8048373e-06 5.9831314e-06 7.8501747e-06 -8.4187941e-06 -0.0065320857 0 10150600 -0.0065320941 -0.0065320941 1.7631673e-06 5.8229081e-06 7.639128e-06 -8.172534e-06 -0.0065320941 0 10150700 -0.0065321022 -0.0065321022 1.7222272e-06 5.6682646e-06 7.435509e-06 -7.9370919e-06 -0.0065321022 0 10150800 -0.0065321101 -0.0065321101 1.6820391e-06 5.5189828e-06 7.239022e-06 -7.7118875e-06 -0.0065321101 0 10150900 -0.0065321178 -0.0065321178 1.6426205e-06 5.3748537e-06 7.0493837e-06 -7.4963759e-06 -0.0065321178 0 10151000 -0.0065321253 -0.0065321253 1.6039849e-06 5.2356772e-06 6.8663237e-06 -7.2900461e-06 -0.0065321253 0 10151100 -0.0065321326 -0.0065321326 1.5661423e-06 5.1012615e-06 6.6895829e-06 -7.0924175e-06 -0.0065321326 0 10151200 -0.0065321397 -0.0065321397 1.5290992e-06 4.971423e-06 6.5189137e-06 -6.9030391e-06 -0.0065321397 0 10151300 -0.0065321466 -0.0065321466 1.4928594e-06 4.8459859e-06 6.3540789e-06 -6.7214866e-06 -0.0065321466 0 10151400 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atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065319005956 -0.00653224866344 -0.00653224866344 Force two-norm initial, final = 4.7353e-05 6.98412e-06 Force max component initial, final = 4.52111e-05 1.44711e-06 Final line search alpha, max atom move = 0.5 7.23556e-07 Iterations, force evaluations = 4111 4112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.285 | 16.285 | 16.285 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46582 | 0.46582 | 0.46582 | 0.0 | 2.58 Output | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Modify | 0.045283 | 0.045283 | 0.045283 | 0.0 | 0.25 Other | | 1.27 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10153083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10153083 -0.006529046 -0.006529046 0.0046852448 -0.0015522367 0.00011750163 0.015490469 -0.006529046 0 10153100 -0.0065290585 -0.0065290585 0.00041587237 -0.0013096389 -0.00068107622 0.0032383322 -0.0065290585 0 10153200 -0.0065290766 -0.0065290766 2.659577e-06 9.5136441e-06 1.3007367e-05 -1.454228e-05 -0.0065290766 0 10153300 -0.0065290934 -0.0065290934 2.6048197e-06 1.0613872e-05 1.2275194e-05 -1.5074607e-05 -0.0065290934 0 10153400 -0.0065291095 -0.0065291095 2.5550757e-06 1.0300539e-05 1.1906569e-05 -1.4541881e-05 -0.0065291095 0 10153500 -0.0065291249 -0.0065291249 2.5050104e-06 9.9964657e-06 1.1554046e-05 -1.4035481e-05 -0.0065291249 0 10153600 -0.0065291398 -0.0065291398 2.4547892e-06 9.7037694e-06 1.1214828e-05 -1.355423e-05 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-0.0065297159 -0.0065297159 3.5427658e-07 1.5931109e-06 1.847987e-06 -2.3782682e-06 -0.0065297159 0 10162900 -0.0065297194 -0.0065297194 3.4864979e-07 1.5745146e-06 1.826532e-06 -2.3550972e-06 -0.0065297194 0 10163000 -0.0065297229 -0.0065297229 3.4315399e-07 1.5563154e-06 1.8055343e-06 -2.3323877e-06 -0.0065297229 0 10163083 -0.0065297258 -0.0065297258 3.3868933e-07 1.5415036e-06 1.7884442e-06 -2.3138798e-06 -0.0065297258 0 Loop time of 43.5675 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652904603577 -0.00652972576749 -0.00652972580213 Force two-norm initial, final = 4.34223e-05 5.88584e-06 Force max component initial, final = 4.1038e-05 1.23679e-06 Final line search alpha, max atom move = 1 1.23679e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97128 | 0.97128 | 0.97128 | 0.0 | 2.23 Output | 0.019731 | 0.019731 | 0.019731 | 0.0 | 0.05 Modify | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.30 Other | | 3.282 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10163083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10163083 -0.0065275434 -0.0065275434 0.0032450605 -0.0014517005 9.1923276e-05 0.011094959 -0.0065275434 0 10163100 -0.0065275499 -0.0065275499 0.00028900704 -0.0010250513 -0.00045208217 0.0023441546 -0.0065275499 0 10163200 -0.0065275592 -0.0065275592 2.0353912e-06 6.128914e-06 8.1065342e-06 -8.1292745e-06 -0.0065275592 0 10163300 -0.0065275679 -0.0065275679 1.9833708e-06 7.1178604e-06 7.4932476e-06 -8.6609956e-06 -0.0065275679 0 10163400 -0.0065275763 -0.0065275763 1.9360262e-06 6.9264609e-06 7.2874195e-06 -8.4058019e-06 -0.0065275763 0 10163500 -0.0065275845 -0.0065275845 1.889574e-06 6.7395951e-06 7.0908231e-06 -8.1616961e-06 -0.0065275845 0 10163600 -0.0065275925 -0.0065275925 1.8440324e-06 6.559305e-06 6.9011676e-06 -7.9283753e-06 -0.0065275925 0 10163700 -0.0065276003 -0.0065276003 1.7994163e-06 6.3853361e-06 6.718172e-06 -7.7052591e-06 -0.0065276003 0 10163800 -0.0065276078 -0.0065276078 1.7557366e-06 6.2174394e-06 6.541573e-06 -7.4918026e-06 -0.0065276078 0 10163900 -0.0065276152 -0.0065276152 1.7130002e-06 6.0553765e-06 6.3711186e-06 -7.2874944e-06 -0.0065276152 0 10164000 -0.0065276224 -0.0065276224 1.6712109e-06 5.898919e-06 6.206568e-06 -7.0918544e-06 -0.0065276224 0 10164100 -0.0065276294 -0.0065276294 1.6303692e-06 5.7478486e-06 6.0476902e-06 -6.9044312e-06 -0.0065276294 0 10164200 -0.0065276362 -0.0065276362 1.5904732e-06 5.601956e-06 5.8942644e-06 -6.7248008e-06 -0.0065276362 0 10164300 -0.0065276429 -0.0065276429 1.5515185e-06 5.4610408e-06 5.746079e-06 -6.5525642e-06 -0.0065276429 0 10164400 -0.0065276495 -0.0065276495 1.5134988e-06 5.324911e-06 5.6029315e-06 -6.3873462e-06 -0.0065276495 0 10164500 -0.0065276559 -0.0065276559 1.4764058e-06 5.1933829e-06 5.4646279e-06 -6.2287934e-06 -0.0065276559 0 10164600 -0.0065276622 -0.0065276622 1.4402297e-06 5.0662801e-06 5.3309823e-06 -6.0765732e-06 -0.0065276622 0 10164700 -0.0065276683 -0.0065276683 1.4049594e-06 4.9434339e-06 5.2018165e-06 -5.9303721e-06 -0.0065276683 0 10164800 -0.0065276744 -0.0065276744 1.3705825e-06 4.8246823e-06 5.0769599e-06 -5.7898948e-06 -0.0065276744 0 10164900 -0.0065276803 -0.0065276803 1.3370855e-06 4.7098704e-06 4.9562488e-06 -5.6548626e-06 -0.0065276803 0 10165000 -0.0065276861 -0.0065276861 1.3044543e-06 4.5988492e-06 4.8395265e-06 -5.5250128e-06 -0.0065276861 0 10165100 -0.0065276918 -0.0065276918 1.2726738e-06 4.4914761e-06 4.7266425e-06 -5.4000971e-06 -0.0065276918 0 10165200 -0.0065276974 -0.0065276974 1.2417285e-06 4.3876145e-06 4.6174526e-06 -5.2798816e-06 -0.0065276974 0 10165300 -0.006527703 -0.006527703 1.2116023e-06 4.287133e-06 4.5118187e-06 -5.1641447e-06 -0.006527703 0 10165400 -0.0065277084 -0.0065277084 1.1822787e-06 4.1899057e-06 4.409608e-06 -5.0526776e-06 -0.0065277084 0 10165500 -0.0065277138 -0.0065277138 1.153741e-06 4.095812e-06 4.3106934e-06 -4.9452823e-06 -0.0065277138 0 10165600 -0.006527719 -0.006527719 1.1259722e-06 4.0047359e-06 4.2149526e-06 -4.8417719e-06 -0.006527719 0 10165700 -0.0065277242 -0.0065277242 1.0989551e-06 3.9165662e-06 4.1222686e-06 -4.7419695e-06 -0.0065277242 0 10165800 -0.0065277293 -0.0065277293 1.0726725e-06 3.8311961e-06 4.032529e-06 -4.6457075e-06 -0.0065277293 0 10165900 -0.0065277344 -0.0065277344 1.0471073e-06 3.7485233e-06 3.9456257e-06 -4.5528271e-06 -0.0065277344 0 10166000 -0.0065277393 -0.0065277393 1.0222421e-06 3.6684491e-06 3.8614553e-06 -4.4631782e-06 -0.0065277393 0 10166100 -0.0065277443 -0.0065277443 9.9805982e-07 3.5908794e-06 3.7799182e-06 -4.3766181e-06 -0.0065277443 0 10166200 -0.0065277491 -0.0065277491 9.7454345e-07 3.5157232e-06 3.7009189e-06 -4.2930117e-06 -0.0065277491 0 10166300 -0.0065277539 -0.0065277539 9.5167611e-07 3.4428934e-06 3.6243657e-06 -4.2122309e-06 -0.0065277539 0 10166400 -0.0065277586 -0.0065277586 9.2944105e-07 3.3723064e-06 3.5501706e-06 -4.1341539e-06 -0.0065277586 0 10166500 -0.0065277633 -0.0065277633 9.0782178e-07 3.3038818e-06 3.4782488e-06 -4.0586652e-06 -0.0065277633 0 10166600 -0.0065277679 -0.0065277679 8.8680201e-07 3.2375422e-06 3.408519e-06 -3.9856552e-06 -0.0065277679 0 10166700 -0.0065277725 -0.0065277725 8.6636572e-07 3.1732136e-06 3.3409033e-06 -3.9150197e-06 -0.0065277725 0 10166800 -0.006527777 -0.006527777 8.4649709e-07 3.1108244e-06 3.2753263e-06 -3.8466594e-06 -0.006527777 0 10166900 -0.0065277814 -0.0065277814 8.2718066e-07 3.0503061e-06 3.2117161e-06 -3.7804803e-06 -0.0065277814 0 10167000 -0.0065277859 -0.0065277859 8.0840118e-07 2.9915929e-06 3.1500033e-06 -3.7163926e-06 -0.0065277859 0 10167100 -0.0065277902 -0.0065277902 7.9014375e-07 2.9346213e-06 3.0901211e-06 -3.6543111e-06 -0.0065277902 0 10167200 -0.0065277946 -0.0065277946 7.7239376e-07 2.8793304e-06 3.0320056e-06 -3.5941547e-06 -0.0065277946 0 10167300 -0.0065277988 -0.0065277988 7.551369e-07 2.8256617e-06 2.975595e-06 -3.5358459e-06 -0.0065277988 0 10167400 -0.0065278031 -0.0065278031 7.3835917e-07 2.7735587e-06 2.9208301e-06 -3.4793113e-06 -0.0065278031 0 10167500 -0.0065278073 -0.0065278073 7.2204692e-07 2.7229673e-06 2.8676539e-06 -3.4244804e-06 -0.0065278073 0 10167600 -0.0065278114 -0.0065278114 7.0618679e-07 2.6738354e-06 2.8160116e-06 -3.3712865e-06 -0.0065278114 0 10167700 -0.0065278156 -0.0065278156 6.9076575e-07 2.6261127e-06 2.7658504e-06 -3.3196658e-06 -0.0065278156 0 10167800 -0.0065278196 -0.0065278196 6.7577109e-07 2.5797511e-06 2.7171196e-06 -3.2695573e-06 -0.0065278196 0 10167900 -0.0065278237 -0.0065278237 6.6119042e-07 2.534704e-06 2.6697703e-06 -3.2209031e-06 -0.0065278237 0 10168000 -0.0065278277 -0.0065278277 6.4701166e-07 2.4909269e-06 2.6237556e-06 -3.1736475e-06 -0.0065278277 0 10168100 -0.0065278317 -0.0065278317 6.3322305e-07 2.4483767e-06 2.5790302e-06 -3.1277378e-06 -0.0065278317 0 10168200 -0.0065278356 -0.0065278356 6.1981314e-07 2.407012e-06 2.5355506e-06 -3.0831232e-06 -0.0065278356 0 10168300 -0.0065278395 -0.0065278395 6.0677078e-07 2.3667929e-06 2.4932749e-06 -3.0397555e-06 -0.0065278395 0 10168400 -0.0065278434 -0.0065278434 5.9408514e-07 2.3276811e-06 2.4521628e-06 -2.9975885e-06 -0.0065278434 0 10168500 -0.0065278473 -0.0065278473 5.8174567e-07 2.2896396e-06 2.4121754e-06 -2.956578e-06 -0.0065278473 0 10168600 -0.0065278511 -0.0065278511 5.6974213e-07 2.2526328e-06 2.3732753e-06 -2.9166818e-06 -0.0065278511 0 10168700 -0.0065278549 -0.0065278549 5.5806455e-07 2.2166265e-06 2.3354265e-06 -2.8778594e-06 -0.0065278549 0 10168800 -0.0065278586 -0.0065278586 5.4670325e-07 2.1815877e-06 2.2985943e-06 -2.8400722e-06 -0.0065278586 0 10168900 -0.0065278623 -0.0065278623 5.3564884e-07 2.1474845e-06 2.2627452e-06 -2.8032832e-06 -0.0065278623 0 10169000 -0.006527866 -0.006527866 5.2489218e-07 2.1142863e-06 2.2278471e-06 -2.7674568e-06 -0.006527866 0 10169100 -0.0065278697 -0.0065278697 5.1442441e-07 2.0819635e-06 2.1938689e-06 -2.7325592e-06 -0.0065278697 0 10169200 -0.0065278734 -0.0065278734 5.0423693e-07 2.0504879e-06 2.1607807e-06 -2.6985578e-06 -0.0065278734 0 10169300 -0.006527877 -0.006527877 4.943214e-07 2.0198318e-06 2.1285538e-06 -2.6654214e-06 -0.006527877 0 10169400 -0.0065278806 -0.0065278806 4.8466968e-07 1.9899689e-06 2.0971603e-06 -2.6331201e-06 -0.0065278806 0 10169500 -0.0065278842 -0.0065278842 4.7527395e-07 1.9608738e-06 2.0665734e-06 -2.6016254e-06 -0.0065278842 0 10169600 -0.0065278877 -0.0065278877 4.6612656e-07 1.9325219e-06 2.0367674e-06 -2.5709096e-06 -0.0065278877 0 10169700 -0.0065278912 -0.0065278912 4.5722013e-07 1.9048894e-06 2.0077174e-06 -2.5409464e-06 -0.0065278912 0 10169800 -0.0065278947 -0.0065278947 4.4854748e-07 1.8779536e-06 1.9793994e-06 -2.5117105e-06 -0.0065278947 0 10169900 -0.0065278982 -0.0065278982 4.4010166e-07 1.8516924e-06 1.9517902e-06 -2.4831776e-06 -0.0065278982 0 10170000 -0.0065279016 -0.0065279016 4.3187591e-07 1.8260846e-06 1.9248675e-06 -2.4553244e-06 -0.0065279016 0 10170100 -0.0065279051 -0.0065279051 4.2386371e-07 1.8011098e-06 1.8986099e-06 -2.4281285e-06 -0.0065279051 0 10170200 -0.0065279085 -0.0065279085 4.1605873e-07 1.7767481e-06 1.8729965e-06 -2.4015684e-06 -0.0065279085 0 10170300 -0.0065279119 -0.0065279119 4.0845483e-07 1.7529805e-06 1.8480073e-06 -2.3756233e-06 -0.0065279119 0 10170400 -0.0065279152 -0.0065279152 4.0104604e-07 1.7297886e-06 1.823623e-06 -2.3502735e-06 -0.0065279152 0 10170500 -0.0065279186 -0.0065279186 3.938266e-07 1.7071546e-06 1.799825e-06 -2.3254998e-06 -0.0065279186 0 10170600 -0.0065279219 -0.0065279219 3.8679092e-07 1.6850615e-06 1.7765951e-06 -2.3012839e-06 -0.0065279219 0 10170700 -0.0065279252 -0.0065279252 3.799336e-07 1.6634927e-06 1.7539162e-06 -2.277608e-06 -0.0065279252 0 10170800 -0.0065279285 -0.0065279285 3.7324937e-07 1.6424321e-06 1.7317713e-06 -2.2544553e-06 -0.0065279285 0 10170900 -0.0065279317 -0.0065279317 3.6673315e-07 1.6218645e-06 1.7101443e-06 -2.2318093e-06 -0.0065279317 0 10171000 -0.006527935 -0.006527935 3.6038002e-07 1.6017749e-06 1.6890196e-06 -2.2096544e-06 -0.006527935 0 10171100 -0.0065279382 -0.0065279382 3.541852e-07 1.5821489e-06 1.668382e-06 -2.1879753e-06 -0.0065279382 0 10171200 -0.0065279414 -0.0065279414 3.4814407e-07 1.5629728e-06 1.648217e-06 -2.1667576e-06 -0.0065279414 0 10171300 -0.0065279446 -0.0065279446 3.4225215e-07 1.544233e-06 1.6285105e-06 -2.145987e-06 -0.0065279446 0 10171400 -0.0065279478 -0.0065279478 3.3650511e-07 1.5259167e-06 1.609249e-06 -2.1256503e-06 -0.0065279478 0 10171500 -0.0065279509 -0.0065279509 3.3089872e-07 1.5080112e-06 1.5904192e-06 -2.1057342e-06 -0.0065279509 0 10171600 -0.006527954 -0.006527954 3.2542892e-07 1.4905047e-06 1.5720084e-06 -2.0862263e-06 -0.006527954 0 10171700 -0.0065279572 -0.0065279572 3.2009177e-07 1.4733853e-06 1.5540045e-06 -2.0671145e-06 -0.0065279572 0 10171800 -0.0065279603 -0.0065279603 3.1488344e-07 1.4566418e-06 1.5363955e-06 -2.048387e-06 -0.0065279603 0 10171900 -0.0065279633 -0.0065279633 3.0980022e-07 1.4402633e-06 1.5191701e-06 -2.0300327e-06 -0.0065279633 0 10172000 -0.0065279664 -0.0065279664 3.0483854e-07 1.4242392e-06 1.5023171e-06 -2.0120406e-06 -0.0065279664 0 10172100 -0.0065279694 -0.0065279694 2.9999491e-07 1.4085594e-06 1.4858258e-06 -1.9944004e-06 -0.0065279694 0 10172200 -0.0065279725 -0.0065279725 2.9526596e-07 1.393214e-06 1.4696859e-06 -1.977102e-06 -0.0065279725 0 10172300 -0.0065279755 -0.0065279755 2.9064843e-07 1.3781935e-06 1.4538873e-06 -1.9601355e-06 -0.0065279755 0 10172400 -0.0065279785 -0.0065279785 2.8613917e-07 1.3634887e-06 1.4384205e-06 -1.9434916e-06 -0.0065279785 0 10172500 -0.0065279815 -0.0065279815 2.8173511e-07 1.3490906e-06 1.423276e-06 -1.9271613e-06 -0.0065279815 0 10172600 -0.0065279844 -0.0065279844 2.7743327e-07 1.3349907e-06 1.4084448e-06 -1.9111357e-06 -0.0065279844 0 10172700 -0.0065279874 -0.0065279874 2.7323079e-07 1.3211806e-06 1.3939181e-06 -1.8954064e-06 -0.0065279874 0 10172800 -0.0065279903 -0.0065279903 2.6912488e-07 1.3076523e-06 1.3796875e-06 -1.8799652e-06 -0.0065279903 0 10172900 -0.0065279932 -0.0065279932 2.6511285e-07 1.294398e-06 1.3657448e-06 -1.8648043e-06 -0.0065279932 0 10173000 -0.0065279961 -0.0065279961 2.6119206e-07 1.2814101e-06 1.3520821e-06 -1.849916e-06 -0.0065279961 0 10173083 -0.0065279985 -0.0065279985 2.5800529e-07 1.2708272e-06 1.3409491e-06 -1.8377604e-06 -0.0065279985 0 Loop time of 43.7248 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652754339556 -0.00652799850689 -0.00652799853574 Force two-norm initial, final = 3.1192e-05 5.37148e-06 Force max component initial, final = 2.9404e-05 1.02998e-06 Final line search alpha, max atom move = 1 1.02998e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.337 | 39.337 | 39.337 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0151 | 1.0151 | 1.0151 | 0.0 | 2.32 Output | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.05 Modify | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.12 Other | | 3.297 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10173083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173083 -0.0065264459 -0.0065264459 0.0023343984 -0.00085930619 0.00014922388 0.0077132776 -0.0065264459 0 10173100 -0.0065264492 -0.0065264492 0.00020817982 -0.00068297589 -0.00031042243 0.0016179378 -0.0065264492 0 10173200 -0.006526455 -0.006526455 1.5718615e-06 4.5425697e-06 5.5232004e-06 -5.3501856e-06 -0.006526455 0 10173300 -0.0065264605 -0.0065264605 1.5303269e-06 5.1916779e-06 5.1438652e-06 -5.7445624e-06 -0.0065264605 0 10173307 -0.0065264608 -0.0065264608 1.5280127e-06 5.1840732e-06 5.1355011e-06 -5.7355362e-06 -0.0065264608 0 Loop time of 0.987564 on 1 procs for 224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065264458645 -0.00652646084955 -0.00652646084955 Force two-norm initial, final = 2.19484e-05 7.38869e-06 Force max component initial, final = 2.04471e-05 1.86636e-06 Final line search alpha, max atom move = 0.5 9.33179e-07 Iterations, force evaluations = 224 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90947 | 0.90947 | 0.90947 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 4.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Other | | 0.03297 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10173307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173307 -0.00652551 -0.00652551 0.0014280954 -0.00047929535 0.00012200691 0.0046415745 -0.00652551 0 10173400 -0.0065255188 -0.0065255188 2.1722598e-06 5.4782101e-06 7.6591249e-06 -6.6205555e-06 -0.0065255188 0 10173500 -0.0065255271 -0.0065255271 2.1101185e-06 7.5711964e-06 7.2543897e-06 -8.4952307e-06 -0.0065255271 0 10173600 -0.0065255351 -0.0065255351 2.0599389e-06 7.3660084e-06 7.0514454e-06 -8.2376369e-06 -0.0065255351 0 10173700 -0.0065255428 -0.0065255428 2.010689e-06 7.1644018e-06 6.8585802e-06 -7.9909149e-06 -0.0065255428 0 10173800 -0.0065255503 -0.0065255503 1.9623871e-06 6.9698951e-06 6.6725129e-06 -7.7552467e-06 -0.0065255503 0 10173900 -0.0065255576 -0.0065255576 1.9150499e-06 6.7822169e-06 6.492967e-06 -7.5300342e-06 -0.0065255576 0 10174000 -0.0065255647 -0.0065255647 1.8686898e-06 6.6010986e-06 6.3196866e-06 -7.3147159e-06 -0.0065255647 0 10174100 -0.0065255716 -0.0065255716 1.823315e-06 6.4262831e-06 6.1524269e-06 -7.1087649e-06 -0.0065255716 0 10174200 -0.0065255783 -0.0065255783 1.7789305e-06 6.2575244e-06 5.9909534e-06 -6.9116864e-06 -0.0065255783 0 10174300 -0.0065255849 -0.0065255849 1.7355376e-06 6.0945868e-06 5.8350416e-06 -6.7230154e-06 -0.0065255849 0 10174400 -0.0065255912 -0.0065255912 1.6931353e-06 5.9372446e-06 5.6844765e-06 -6.5423151e-06 -0.0065255912 0 10174500 -0.0065255975 -0.0065255975 1.6517198e-06 5.7852819e-06 5.5390522e-06 -6.3691747e-06 -0.0065255975 0 10174600 -0.0065256036 -0.0065256036 1.611285e-06 5.6384915e-06 5.3985712e-06 -6.2032077e-06 -0.0065256036 0 10174700 -0.0065256095 -0.0065256095 1.5718232e-06 5.4966753e-06 5.2628446e-06 -6.0440503e-06 -0.0065256095 0 10174800 -0.0065256153 -0.0065256153 1.5333247e-06 5.3596432e-06 5.131691e-06 -5.8913601e-06 -0.0065256153 0 10174900 -0.006525621 -0.006525621 1.4957784e-06 5.227213e-06 5.0049368e-06 -5.7448146e-06 -0.006525621 0 10175000 -0.0065256266 -0.0065256266 1.4591719e-06 5.0992101e-06 4.8824153e-06 -5.6041097e-06 -0.0065256266 0 10175100 -0.0065256321 -0.0065256321 1.4234918e-06 4.9754672e-06 4.7639669e-06 -5.4689589e-06 -0.0065256321 0 10175200 -0.0065256374 -0.0065256374 1.3887236e-06 4.8558239e-06 4.6494386e-06 -5.3390918e-06 -0.0065256374 0 10175300 -0.0065256427 -0.0065256427 1.354852e-06 4.7401261e-06 4.5386832e-06 -5.2142533e-06 -0.0065256427 0 10175400 -0.0065256479 -0.0065256479 1.3218612e-06 4.6282264e-06 4.4315601e-06 -5.0942027e-06 -0.0065256479 0 10175500 -0.006525653 -0.006525653 1.2897348e-06 4.519983e-06 4.3279339e-06 -4.9787126e-06 -0.006525653 0 10175600 -0.006525658 -0.006525658 1.2584557e-06 4.4152602e-06 4.227675e-06 -4.867568e-06 -0.006525658 0 10175700 -0.0065256629 -0.0065256629 1.2280069e-06 4.3139275e-06 4.1306589e-06 -4.7605659e-06 -0.0065256629 0 10175800 -0.0065256677 -0.0065256677 1.1983706e-06 4.2158599e-06 4.0367661e-06 -4.6575142e-06 -0.0065256677 0 10175900 -0.0065256725 -0.0065256725 1.1695293e-06 4.1209373e-06 3.945882e-06 -4.5582313e-06 -0.0065256725 0 10176000 -0.0065256772 -0.0065256772 1.1414652e-06 4.0290444e-06 3.8578964e-06 -4.4625451e-06 -0.0065256772 0 10176100 -0.0065256818 -0.0065256818 1.1141604e-06 3.9400705e-06 3.7727035e-06 -4.370293e-06 -0.0065256818 0 10176200 -0.0065256864 -0.0065256864 1.0875969e-06 3.8539094e-06 3.6902019e-06 -4.2813205e-06 -0.0065256864 0 10176300 -0.0065256909 -0.0065256909 1.0617571e-06 3.770459e-06 3.610294e-06 -4.1954817e-06 -0.0065256909 0 10176400 -0.0065256953 -0.0065256953 1.0366232e-06 3.6896213e-06 3.5328863e-06 -4.112638e-06 -0.0065256953 0 10176500 -0.0065256997 -0.0065256997 1.0121776e-06 3.6113021e-06 3.4578886e-06 -4.032658e-06 -0.0065256997 0 10176600 -0.006525704 -0.006525704 9.8840283e-07 3.535411e-06 3.3852146e-06 -3.9554171e-06 -0.006525704 0 10176700 -0.0065257083 -0.0065257083 9.6528174e-07 3.4618611e-06 3.3147811e-06 -3.880797e-06 -0.0065257083 0 10176800 -0.0065257125 -0.0065257125 9.427973e-07 3.3905689e-06 3.2465084e-06 -3.8086853e-06 -0.0065257125 0 10176900 -0.0065257167 -0.0065257167 9.2093272e-07 3.321454e-06 3.1803197e-06 -3.7389755e-06 -0.0065257167 0 10177000 -0.0065257208 -0.0065257208 8.996715e-07 3.2544393e-06 3.1161412e-06 -3.671566e-06 -0.0065257208 0 10177100 -0.0065257249 -0.0065257249 8.7899739e-07 3.1894508e-06 3.053902e-06 -3.6063606e-06 -0.0065257249 0 10177200 -0.0065257289 -0.0065257289 8.5889446e-07 3.126417e-06 2.993534e-06 -3.5432676e-06 -0.0065257289 0 10177300 -0.0065257329 -0.0065257329 8.3934704e-07 3.0652694e-06 2.9349716e-06 -3.4821999e-06 -0.0065257329 0 10177400 -0.0065257369 -0.0065257369 8.2033979e-07 3.0059421e-06 2.8781517e-06 -3.4230745e-06 -0.0065257369 0 10177500 -0.0065257408 -0.0065257408 8.0185769e-07 2.9483717e-06 2.8230137e-06 -3.3658124e-06 -0.0065257408 0 10177600 -0.0065257447 -0.0065257447 7.8388603e-07 2.8924972e-06 2.7694993e-06 -3.3103385e-06 -0.0065257447 0 10177700 -0.0065257485 -0.0065257485 7.6641043e-07 2.83826e-06 2.7175524e-06 -3.2565811e-06 -0.0065257485 0 10177800 -0.0065257523 -0.0065257523 7.4941682e-07 2.7856035e-06 2.6671189e-06 -3.2044719e-06 -0.0065257523 0 10177900 -0.0065257561 -0.0065257561 7.3289149e-07 2.7344735e-06 2.6181469e-06 -3.153946e-06 -0.0065257561 0 10178000 -0.0065257598 -0.0065257598 7.1682103e-07 2.6848177e-06 2.5705864e-06 -3.1049411e-06 -0.0065257598 0 10178100 -0.0065257635 -0.0065257635 7.0119237e-07 2.6365859e-06 2.5243894e-06 -3.0573981e-06 -0.0065257635 0 10178200 -0.0065257672 -0.0065257672 6.8599276e-07 2.5897295e-06 2.4795093e-06 -3.0112606e-06 -0.0065257672 0 10178300 -0.0065257709 -0.0065257709 6.712098e-07 2.5442021e-06 2.4359018e-06 -2.9664745e-06 -0.0065257709 0 10178400 -0.0065257745 -0.0065257745 6.5683137e-07 2.4999587e-06 2.3935239e-06 -2.9229885e-06 -0.0065257745 0 10178500 -0.006525778 -0.006525778 6.4284568e-07 2.4569562e-06 2.3523341e-06 -2.8807532e-06 -0.006525778 0 10178600 -0.0065257816 -0.0065257816 6.2924129e-07 2.4151529e-06 2.3122928e-06 -2.8397218e-06 -0.0065257816 0 10178700 -0.0065257851 -0.0065257851 6.1600702e-07 2.3745088e-06 2.2733615e-06 -2.7998493e-06 -0.0065257851 0 10178800 -0.0065257886 -0.0065257886 6.0313203e-07 2.3349854e-06 2.2355034e-06 -2.7610927e-06 -0.0065257886 0 10178900 -0.0065257921 -0.0065257921 5.9060577e-07 2.2965454e-06 2.1986829e-06 -2.723411e-06 -0.0065257921 0 10179000 -0.0065257955 -0.0065257955 5.7841796e-07 2.259153e-06 2.1628657e-06 -2.6867648e-06 -0.0065257955 0 10179100 -0.006525799 -0.006525799 5.6655865e-07 2.2227739e-06 2.1280188e-06 -2.6511167e-06 -0.006525799 0 10179200 -0.0065258024 -0.0065258024 5.5501815e-07 2.1873746e-06 2.0941104e-06 -2.6164306e-06 -0.0065258024 0 10179300 -0.0065258057 -0.0065258057 5.4378703e-07 2.1529232e-06 2.0611099e-06 -2.582672e-06 -0.0065258057 0 10179400 -0.0065258091 -0.0065258091 5.3285618e-07 2.1193889e-06 2.0289876e-06 -2.5498079e-06 -0.0065258091 0 10179500 -0.0065258124 -0.0065258124 5.2221672e-07 2.0867418e-06 1.9977151e-06 -2.5178068e-06 -0.0065258124 0 10179600 -0.0065258157 -0.0065258157 5.1186004e-07 2.0549534e-06 1.967265e-06 -2.4866383e-06 -0.0065258157 0 10179700 -0.006525819 -0.006525819 5.0177777e-07 2.0239959e-06 1.9376108e-06 -2.4562734e-06 -0.006525819 0 10179800 -0.0065258223 -0.0065258223 4.9196181e-07 1.9938427e-06 1.908727e-06 -2.4266842e-06 -0.0065258223 0 10179900 -0.0065258255 -0.0065258255 4.8240427e-07 1.964468e-06 1.8805889e-06 -2.3978441e-06 -0.0065258255 0 10180000 -0.0065258287 -0.0065258287 4.7309755e-07 1.9358472e-06 1.8531728e-06 -2.3697274e-06 -0.0065258287 0 10180100 -0.0065258319 -0.0065258319 4.640342e-07 1.9079563e-06 1.8264558e-06 -2.3423095e-06 -0.0065258319 0 10180200 -0.0065258351 -0.0065258351 4.5520706e-07 1.8807721e-06 1.8004159e-06 -2.3155669e-06 -0.0065258351 0 10180300 -0.0065258383 -0.0065258383 4.4660915e-07 1.8542726e-06 1.7750317e-06 -2.2894768e-06 -0.0065258383 0 10180400 -0.0065258414 -0.0065258414 4.3823373e-07 1.8284362e-06 1.7502827e-06 -2.2640177e-06 -0.0065258414 0 10180500 -0.0065258445 -0.0065258445 4.3007424e-07 1.8032421e-06 1.7261491e-06 -2.2391685e-06 -0.0065258445 0 10180600 -0.0065258476 -0.0065258476 4.2212433e-07 1.7786705e-06 1.7026117e-06 -2.2149092e-06 -0.0065258476 0 10180700 -0.0065258507 -0.0065258507 4.1437784e-07 1.754702e-06 1.679652e-06 -2.1912205e-06 -0.0065258507 0 10180800 -0.0065258538 -0.0065258538 4.0682879e-07 1.731318e-06 1.6572523e-06 -2.1680839e-06 -0.0065258538 0 10180900 -0.0065258568 -0.0065258568 3.9947141e-07 1.7085006e-06 1.6353952e-06 -2.1454816e-06 -0.0065258568 0 10181000 -0.0065258599 -0.0065258599 3.9230009e-07 1.6862324e-06 1.6140643e-06 -2.1233965e-06 -0.0065258599 0 10181100 -0.0065258629 -0.0065258629 3.8530939e-07 1.6644966e-06 1.5932435e-06 -2.1018119e-06 -0.0065258629 0 10181200 -0.0065258659 -0.0065258659 3.7849404e-07 1.6432771e-06 1.5729172e-06 -2.0807122e-06 -0.0065258659 0 10181300 -0.0065258689 -0.0065258689 3.7184893e-07 1.6225583e-06 1.5530706e-06 -2.0600821e-06 -0.0065258689 0 10181400 -0.0065258718 -0.0065258718 3.6536912e-07 1.602325e-06 1.5336891e-06 -2.0399068e-06 -0.0065258718 0 10181500 -0.0065258748 -0.0065258748 3.5904981e-07 1.5825628e-06 1.5147589e-06 -2.0201723e-06 -0.0065258748 0 10181600 -0.0065258777 -0.0065258777 3.5288635e-07 1.5632575e-06 1.4962664e-06 -2.0008649e-06 -0.0065258777 0 10181700 -0.0065258807 -0.0065258807 3.4687425e-07 1.5443956e-06 1.4781987e-06 -1.9819715e-06 -0.0065258807 0 10181800 -0.0065258836 -0.0065258836 3.4100913e-07 1.5259638e-06 1.4605431e-06 -1.9634795e-06 -0.0065258836 0 10181900 -0.0065258864 -0.0065258864 3.3528674e-07 1.5079496e-06 1.4432874e-06 -1.9453768e-06 -0.0065258864 0 10182000 -0.0065258893 -0.0065258893 3.2970304e-07 1.4903407e-06 1.4264201e-06 -1.9276516e-06 -0.0065258893 0 10182100 -0.0065258922 -0.0065258922 3.2425401e-07 1.4731251e-06 1.4099296e-06 -1.9102927e-06 -0.0065258922 0 10182200 -0.006525895 -0.006525895 3.1893582e-07 1.4562915e-06 1.3938051e-06 -1.8932891e-06 -0.006525895 0 10182300 -0.0065258979 -0.0065258979 3.1374474e-07 1.4398288e-06 1.3780358e-06 -1.8766304e-06 -0.0065258979 0 10182400 -0.0065259007 -0.0065259007 3.0867714e-07 1.4237262e-06 1.3626116e-06 -1.8603064e-06 -0.0065259007 0 10182500 -0.0065259035 -0.0065259035 3.0372955e-07 1.4079734e-06 1.3475226e-06 -1.8443073e-06 -0.0065259035 0 10182600 -0.0065259063 -0.0065259063 2.9889854e-07 1.3925604e-06 1.3327591e-06 -1.8286239e-06 -0.0065259063 0 10182700 -0.006525909 -0.006525909 2.9418084e-07 1.3774776e-06 1.3183118e-06 -1.8132468e-06 -0.006525909 0 10182800 -0.0065259118 -0.0065259118 2.8957326e-07 1.3627154e-06 1.3041718e-06 -1.7981675e-06 -0.0065259118 0 10182900 -0.0065259145 -0.0065259145 2.850727e-07 1.348265e-06 1.2903305e-06 -1.7833774e-06 -0.0065259145 0 10183000 -0.0065259173 -0.0065259173 2.806762e-07 1.3341175e-06 1.2767794e-06 -1.7688683e-06 -0.0065259173 0 10183100 -0.00652592 -0.00652592 2.763808e-07 1.3202644e-06 1.2635104e-06 -1.7546324e-06 -0.00652592 0 10183200 -0.0065259227 -0.0065259227 2.7218374e-07 1.3066976e-06 1.2505156e-06 -1.740662e-06 -0.0065259227 0 10183300 -0.0065259254 -0.0065259254 2.6808226e-07 1.2934091e-06 1.2377875e-06 -1.7269498e-06 -0.0065259254 0 10183307 -0.0065259256 -0.0065259256 2.6779867e-07 1.2924891e-06 1.2369063e-06 -1.7259994e-06 -0.0065259256 0 Loop time of 43.7089 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065255100201 -0.00652592556957 -0.00652592559647 Force two-norm initial, final = 1.55029e-05 5.18627e-06 Force max component initial, final = 1.23061e-05 9.65964e-07 Final line search alpha, max atom move = 1 9.65964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91707 | 0.91707 | 0.91707 | 0.0 | 2.10 Output | 0.003504 | 0.003504 | 0.003504 | 0.0 | 0.01 Modify | 0.051673 | 0.051673 | 0.051673 | 0.0 | 0.12 Other | | 3.27 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10183307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10183307 -0.0065258078 -0.0065258078 0.00018412812 -0.00048825757 -6.0575291e-05 0.0011012172 -0.0065258078 0 10183400 -0.0065258106 -0.0065258106 4.8004831e-07 6.6903008e-07 2.3474674e-06 -1.5763526e-06 -0.0065258106 0 10183500 -0.0065258134 -0.0065258134 4.672236e-07 1.8340766e-06 1.7400094e-06 -2.1724153e-06 -0.0065258134 0 10183600 -0.0065258163 -0.0065258163 4.5736384e-07 1.8076407e-06 1.7102378e-06 -2.1457869e-06 -0.0065258163 0 10183700 -0.0065258191 -0.0065258191 4.4778131e-07 1.7794592e-06 1.6835275e-06 -2.1196427e-06 -0.0065258191 0 10183800 -0.0065258219 -0.0065258219 4.3846658e-07 1.7520447e-06 1.6575568e-06 -2.0942018e-06 -0.0065258219 0 10183900 -0.0065258247 -0.0065258247 4.2941146e-07 1.7253784e-06 1.6322949e-06 -2.0694389e-06 -0.0065258247 0 10184000 -0.0065258275 -0.0065258275 4.2060799e-07 1.6994355e-06 1.6077184e-06 -2.04533e-06 -0.0065258275 0 10184100 -0.0065258303 -0.0065258303 4.1204846e-07 1.6741923e-06 1.5838047e-06 -2.0218517e-06 -0.0065258303 0 10184200 -0.006525833 -0.006525833 4.037254e-07 1.6496258e-06 1.5605323e-06 -1.9989819e-06 -0.006525833 0 10184300 -0.0065258357 -0.0065258357 3.9563158e-07 1.6257139e-06 1.53788e-06 -1.9766992e-06 -0.0065258357 0 10184400 -0.0065258385 -0.0065258385 3.8775996e-07 1.6024353e-06 1.5158277e-06 -1.9549832e-06 -0.0065258385 0 10184500 -0.0065258412 -0.0065258412 3.8010374e-07 1.5797694e-06 1.494356e-06 -1.9338143e-06 -0.0065258412 0 10184600 -0.0065258439 -0.0065258439 3.7265632e-07 1.5576965e-06 1.4734461e-06 -1.9131736e-06 -0.0065258439 0 10184700 -0.0065258465 -0.0065258465 3.6541132e-07 1.5361973e-06 1.4530798e-06 -1.8930432e-06 -0.0065258465 0 10184800 -0.0065258492 -0.0065258492 3.5836254e-07 1.5152535e-06 1.4332398e-06 -1.8734056e-06 -0.0065258492 0 10184900 -0.0065258518 -0.0065258518 3.5150399e-07 1.4948472e-06 1.4139091e-06 -1.8542443e-06 -0.0065258518 0 10185000 -0.0065258545 -0.0065258545 3.4482985e-07 1.4749613e-06 1.3950714e-06 -1.8355433e-06 -0.0065258545 0 10185100 -0.0065258571 -0.0065258571 3.383345e-07 1.4555794e-06 1.3767113e-06 -1.8172871e-06 -0.0065258571 0 10185200 -0.0065258597 -0.0065258597 3.3201249e-07 1.4366853e-06 1.3588134e-06 -1.7994612e-06 -0.0065258597 0 10185300 -0.0065258623 -0.0065258623 3.2585855e-07 1.4182637e-06 1.3413632e-06 -1.7820512e-06 -0.0065258623 0 10185400 -0.0065258649 -0.0065258649 3.1986756e-07 1.4002997e-06 1.3243466e-06 -1.7650436e-06 -0.0065258649 0 10185500 -0.0065258675 -0.0065258675 3.1403457e-07 1.382779e-06 1.3077501e-06 -1.7484254e-06 -0.0065258675 0 10185600 -0.00652587 -0.00652587 3.0835479e-07 1.3656877e-06 1.2915605e-06 -1.7321838e-06 -0.00652587 0 10185700 -0.0065258726 -0.0065258726 3.0282359e-07 1.3490125e-06 1.2757651e-06 -1.7163068e-06 -0.0065258726 0 10185800 -0.0065258751 -0.0065258751 2.9743647e-07 1.3327404e-06 1.2603518e-06 -1.7007828e-06 -0.0065258751 0 10185900 -0.0065258777 -0.0065258777 2.9218908e-07 1.3168591e-06 1.2453087e-06 -1.6856005e-06 -0.0065258777 0 10186000 -0.0065258802 -0.0065258802 2.8707721e-07 1.3013564e-06 1.2306244e-06 -1.6707492e-06 -0.0065258802 0 10186100 -0.0065258827 -0.0065258827 2.820968e-07 1.2862208e-06 1.2162879e-06 -1.6562184e-06 -0.0065258827 0 10186200 -0.0065258852 -0.0065258852 2.7724387e-07 1.2714411e-06 1.2022887e-06 -1.6419982e-06 -0.0065258852 0 10186300 -0.0065258877 -0.0065258877 2.7251463e-07 1.2570064e-06 1.1886164e-06 -1.6280789e-06 -0.0065258877 0 10186400 -0.0065258901 -0.0065258901 2.6790537e-07 1.2429063e-06 1.1752612e-06 -1.6144513e-06 -0.0065258901 0 10186500 -0.0065258926 -0.0065258926 2.6341251e-07 1.2291306e-06 1.1622134e-06 -1.6011065e-06 -0.0065258926 0 10186600 -0.006525895 -0.006525895 2.5903258e-07 1.2156697e-06 1.1494639e-06 -1.5880358e-06 -0.006525895 0 10186700 -0.0065258975 -0.0065258975 2.5476223e-07 1.202514e-06 1.1370036e-06 -1.575231e-06 -0.0065258975 0 10186800 -0.0065258999 -0.0065258999 2.5059822e-07 1.1896546e-06 1.1248241e-06 -1.562684e-06 -0.0065258999 0 10186900 -0.0065259023 -0.0065259023 2.4653738e-07 1.1770825e-06 1.1129168e-06 -1.5503872e-06 -0.0065259023 0 10187000 -0.0065259047 -0.0065259047 2.4257669e-07 1.1647893e-06 1.1012739e-06 -1.5383331e-06 -0.0065259047 0 10187100 -0.0065259071 -0.0065259071 2.387132e-07 1.1527668e-06 1.0898874e-06 -1.5265145e-06 -0.0065259071 0 10187200 -0.0065259095 -0.0065259095 2.3494405e-07 1.1410069e-06 1.0787499e-06 -1.5149246e-06 -0.0065259095 0 10187300 -0.0065259119 -0.0065259119 2.3126648e-07 1.1295022e-06 1.067854e-06 -1.5035568e-06 -0.0065259119 0 10187400 -0.0065259143 -0.0065259143 2.2767781e-07 1.118245e-06 1.0571928e-06 -1.4924044e-06 -0.0065259143 0 10187500 -0.0065259166 -0.0065259166 2.2417546e-07 1.1072283e-06 1.0467595e-06 -1.4814615e-06 -0.0065259166 0 10187600 -0.006525919 -0.006525919 2.2075692e-07 1.0964451e-06 1.0365475e-06 -1.4707218e-06 -0.006525919 0 10187700 -0.0065259213 -0.0065259213 2.1741976e-07 1.0858887e-06 1.0265503e-06 -1.4601798e-06 -0.0065259213 0 10187800 -0.0065259237 -0.0065259237 2.1416163e-07 1.0755527e-06 1.016762e-06 -1.4498298e-06 -0.0065259237 0 10187900 -0.006525926 -0.006525926 2.1098026e-07 1.0654307e-06 1.0071765e-06 -1.4396664e-06 -0.006525926 0 10188000 -0.0065259283 -0.0065259283 2.0787345e-07 1.0555166e-06 9.9778807e-07 -1.4296843e-06 -0.0065259283 0 10188100 -0.0065259306 -0.0065259306 2.0483904e-07 1.0458047e-06 9.8859116e-07 -1.4198787e-06 -0.0065259306 0 10188200 -0.0065259329 -0.0065259329 2.0187499e-07 1.0362891e-06 9.7958039e-07 -1.4102446e-06 -0.0065259329 0 10188300 -0.0065259352 -0.0065259352 1.9897929e-07 1.0269646e-06 9.7075056e-07 -1.4007773e-06 -0.0065259352 0 10188400 -0.0065259375 -0.0065259375 1.9614998e-07 1.0178256e-06 9.6209661e-07 -1.3914723e-06 -0.0065259375 0 10188500 -0.0065259398 -0.0065259398 1.9338523e-07 1.0088671e-06 9.536137e-07 -1.3823251e-06 -0.0065259398 0 10188600 -0.006525942 -0.006525942 1.9068319e-07 1.0000842e-06 9.4529709e-07 -1.3733317e-06 -0.006525942 0 10188700 -0.0065259443 -0.0065259443 1.880421e-07 9.9147185e-07 9.3714222e-07 -1.3644878e-06 -0.0065259443 0 10188800 -0.0065259465 -0.0065259465 1.8546026e-07 9.8302556e-07 9.2914467e-07 -1.3557895e-06 -0.0065259465 0 10188900 -0.0065259487 -0.0065259487 1.8293601e-07 9.7474078e-07 9.2130016e-07 -1.3472329e-06 -0.0065259487 0 10189000 -0.006525951 -0.006525951 1.8046775e-07 9.6661313e-07 9.1360455e-07 -1.3388144e-06 -0.006525951 0 10189100 -0.0065259532 -0.0065259532 1.7805393e-07 9.5863836e-07 9.0605381e-07 -1.3305304e-06 -0.0065259532 0 10189200 -0.0065259554 -0.0065259554 1.7569306e-07 9.5081241e-07 8.9864409e-07 -1.3223773e-06 -0.0065259554 0 10189300 -0.0065259576 -0.0065259576 1.7338366e-07 9.431313e-07 8.9137161e-07 -1.3143519e-06 -0.0065259576 0 10189400 -0.0065259598 -0.0065259598 1.7112432e-07 9.3559115e-07 8.8423272e-07 -1.3064509e-06 -0.0065259598 0 10189500 -0.006525962 -0.006525962 1.689137e-07 9.2818829e-07 8.7722391e-07 -1.2986711e-06 -0.006525962 0 10189600 -0.0065259642 -0.0065259642 1.6675044e-07 9.2091907e-07 8.7034175e-07 -1.2910095e-06 -0.0065259642 0 10189700 -0.0065259663 -0.0065259663 1.6463328e-07 9.1378003e-07 8.6358292e-07 -1.2834631e-06 -0.0065259663 0 10189800 -0.0065259685 -0.0065259685 1.6256096e-07 9.0676775e-07 8.5694423e-07 -1.2760291e-06 -0.0065259685 0 10189900 -0.0065259707 -0.0065259707 1.6053228e-07 8.9987897e-07 8.5042256e-07 -1.2687047e-06 -0.0065259707 0 10190000 -0.0065259728 -0.0065259728 1.5854607e-07 8.9311051e-07 8.4401489e-07 -1.2614872e-06 -0.0065259728 0 10190100 -0.0065259749 -0.0065259749 1.5660118e-07 8.8645927e-07 8.3771832e-07 -1.254374e-06 -0.0065259749 0 10190200 -0.0065259771 -0.0065259771 1.5469654e-07 8.799223e-07 8.3153e-07 -1.2473627e-06 -0.0065259771 0 10190300 -0.0065259792 -0.0065259792 1.5283106e-07 8.7349667e-07 8.2544719e-07 -1.2404507e-06 -0.0065259792 0 10190400 -0.0065259813 -0.0065259813 1.510037e-07 8.6717958e-07 8.1946722e-07 -1.2336357e-06 -0.0065259813 0 10190500 -0.0065259834 -0.0065259834 1.4921348e-07 8.6096831e-07 8.1358752e-07 -1.2269154e-06 -0.0065259834 0 10190600 -0.0065259855 -0.0065259855 1.4745942e-07 8.5486023e-07 8.078056e-07 -1.2202876e-06 -0.0065259855 0 10190700 -0.0065259876 -0.0065259876 1.4574056e-07 8.4885276e-07 8.0211901e-07 -1.2137501e-06 -0.0065259876 0 10190800 -0.0065259897 -0.0065259897 1.4405601e-07 8.4294342e-07 7.9652542e-07 -1.2073008e-06 -0.0065259897 0 10190900 -0.0065259918 -0.0065259918 1.4240486e-07 8.3712983e-07 7.9102252e-07 -1.2009378e-06 -0.0065259918 0 10191000 -0.0065259939 -0.0065259939 1.4078626e-07 8.314096e-07 7.856081e-07 -1.1946589e-06 -0.0065259939 0 10191100 -0.0065259959 -0.0065259959 1.3919939e-07 8.2578051e-07 7.8028004e-07 -1.1884624e-06 -0.0065259959 0 10191200 -0.006525998 -0.006525998 1.3764341e-07 8.2024034e-07 7.7503623e-07 -1.1823463e-06 -0.006525998 0 10191300 -0.006526 -0.006526 1.3611754e-07 8.1478696e-07 7.6987464e-07 -1.176309e-06 -0.006526 0 10191400 -0.0065260021 -0.0065260021 1.3462104e-07 8.094183e-07 7.6479332e-07 -1.1703485e-06 -0.0065260021 0 10191500 -0.0065260041 -0.0065260041 1.3315314e-07 8.0413233e-07 7.5979037e-07 -1.1644633e-06 -0.0065260041 0 10191600 -0.0065260062 -0.0065260062 1.3171313e-07 7.9892711e-07 7.5486391e-07 -1.1586516e-06 -0.0065260062 0 10191700 -0.0065260082 -0.0065260082 1.3030033e-07 7.9380075e-07 7.5001217e-07 -1.1529119e-06 -0.0065260082 0 10191800 -0.0065260102 -0.0065260102 1.2891403e-07 7.887514e-07 7.452334e-07 -1.1472427e-06 -0.0065260102 0 10191900 -0.0065260122 -0.0065260122 1.275536e-07 7.8377728e-07 7.405259e-07 -1.1416424e-06 -0.0065260122 0 10192000 -0.0065260142 -0.0065260142 1.2621839e-07 7.7887665e-07 7.3588803e-07 -1.1361095e-06 -0.0065260142 0 10192100 -0.0065260162 -0.0065260162 1.2490779e-07 7.7404783e-07 7.3131818e-07 -1.1306427e-06 -0.0065260162 0 10192200 -0.0065260182 -0.0065260182 1.2362118e-07 7.6928917e-07 7.2681482e-07 -1.1252404e-06 -0.0065260182 0 10192300 -0.0065260202 -0.0065260202 1.2235799e-07 7.6459908e-07 7.2237643e-07 -1.1199015e-06 -0.0065260202 0 10192400 -0.0065260222 -0.0065260222 1.2111764e-07 7.5997601e-07 7.1800152e-07 -1.1146246e-06 -0.0065260222 0 10192500 -0.0065260241 -0.0065260241 1.1989959e-07 7.5541848e-07 7.1368871e-07 -1.1094084e-06 -0.0065260241 0 10192600 -0.0065260261 -0.0065260261 1.1870329e-07 7.5092501e-07 7.0943658e-07 -1.1042517e-06 -0.0065260261 0 10192700 -0.0065260281 -0.0065260281 1.1752824e-07 7.4649418e-07 7.0524381e-07 -1.0991533e-06 -0.0065260281 0 10192800 -0.00652603 -0.00652603 1.1637391e-07 7.4212462e-07 7.0110908e-07 -1.094112e-06 -0.00652603 0 10192900 -0.006526032 -0.006526032 1.1523983e-07 7.3781499e-07 6.9703112e-07 -1.0891266e-06 -0.006526032 0 10193000 -0.0065260339 -0.0065260339 1.1412551e-07 7.3356398e-07 6.9300869e-07 -1.0841961e-06 -0.0065260339 0 10193100 -0.0065260358 -0.0065260358 1.1303049e-07 7.2937032e-07 6.890406e-07 -1.0793195e-06 -0.0065260358 0 10193200 -0.0065260378 -0.0065260378 1.1195432e-07 7.2523278e-07 6.8512568e-07 -1.0744955e-06 -0.0065260378 0 10193300 -0.0065260397 -0.0065260397 1.1089656e-07 7.2115017e-07 6.8126278e-07 -1.0697233e-06 -0.0065260397 0 10193307 -0.0065260398 -0.0065260398 1.1082319e-07 7.2086641e-07 6.809943e-07 -1.0693911e-06 -0.0065260398 0 Loop time of 43.9522 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652580784852 -0.00652603980657 -0.00652603982575 Force two-norm initial, final = 6.2543e-06 4.37965e-06 Force max component initial, final = 2.92008e-06 7.96191e-07 Final line search alpha, max atom move = 1 7.96191e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.865 | 39.865 | 39.865 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87358 | 0.87358 | 0.87358 | 0.0 | 1.99 Output | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.05 Modify | 0.043648 | 0.043648 | 0.043648 | 0.0 | 0.10 Other | | 3.146 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10193307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10193307 -0.00652629 -0.00652629 -0.00038884707 0.00054393367 8.520647e-05 -0.0017956814 -0.00652629 0 10193400 -0.0065262919 -0.0065262919 -2.664977e-07 1.2550097e-06 -6.5997918e-07 -1.3945236e-06 -0.0065262919 0 10193500 -0.0065262938 -0.0065262938 -2.5257699e-07 -1.5848356e-07 -1.599381e-07 -4.3930931e-07 -0.0065262938 0 10193600 -0.0065262956 -0.0065262956 -2.4304713e-07 -1.4099151e-07 -1.3790761e-07 -4.5024227e-07 -0.0065262956 0 10193700 -0.0065262974 -0.0065262974 -2.3385142e-07 -1.2140201e-07 -1.190013e-07 -4.6115096e-07 -0.0065262974 0 10193800 -0.0065262993 -0.0065262993 -2.2497617e-07 -1.0249761e-07 -1.0076978e-07 -4.7166114e-07 -0.0065262993 0 10193900 -0.0065263011 -0.0065263011 -2.1640946e-07 -8.4261569e-08 -8.3182814e-08 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1.9129472e-08 3.6835702e-07 3.5360323e-07 -6.6457183e-07 -0.0065264437 0 10203100 -0.0065264451 -0.0065264451 1.9516312e-08 3.6844164e-07 3.5368891e-07 -6.6358161e-07 -0.0065264451 0 10203200 -0.0065264465 -0.0065264465 1.9889997e-08 3.6849892e-07 3.5374822e-07 -6.6257715e-07 -0.0065264465 0 10203300 -0.0065264479 -0.0065264479 2.0250944e-08 3.6852982e-07 3.5378208e-07 -6.6155907e-07 -0.0065264479 0 10203307 -0.006526448 -0.006526448 2.027574e-08 3.6853101e-07 3.5378352e-07 -6.6148731e-07 -0.006526448 0 Loop time of 43.8664 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652629004949 -0.00652644797116 -0.00652644798492 Force two-norm initial, final = 6.58522e-06 3.71001e-06 Force max component initial, final = 4.76172e-06 6.52842e-07 Final line search alpha, max atom move = 1 6.52842e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.532 | 39.532 | 39.532 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95437 | 0.95437 | 0.95437 | 0.0 | 2.18 Output | 0.0034685 | 0.0034685 | 0.0034685 | 0.0 | 0.01 Modify | 0.047508 | 0.047508 | 0.047508 | 0.0 | 0.11 Other | | 3.329 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10203307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10203307 -0.0065274746 -0.0065274746 -0.0015734332 0.00030567999 -0.00015029633 -0.0048756832 -0.0065274746 0 10203400 -0.0065274773 -0.0065274773 -1.056642e-06 1.9086677e-07 -1.7657554e-06 -1.5950373e-06 -0.0065274773 0 10203500 -0.006527479 -0.006527479 -1.0148483e-06 -1.8601354e-06 -1.8657634e-06 6.8135386e-07 -0.006527479 0 10203600 -0.0065274808 -0.0065274808 -9.8435315e-07 -1.803988e-06 -1.804206e-06 6.551345e-07 -0.0065274808 0 10203700 -0.0065274825 -0.0065274825 -9.5490606e-07 -1.746504e-06 -1.746688e-06 6.2847373e-07 -0.0065274825 0 10203800 -0.0065274841 -0.0065274841 -9.2646292e-07 -1.6907649e-06 -1.6909305e-06 6.0230665e-07 -0.0065274841 0 10203900 -0.0065274858 -0.0065274858 -8.9898458e-07 -1.6367228e-06 -1.6368706e-06 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-0.0065275887 0 10212900 -0.0065275897 -0.0065275897 -8.7124428e-08 2.7530578e-08 2.7744188e-08 -3.1664805e-07 -0.0065275897 0 10213000 -0.0065275906 -0.0065275906 -8.5122029e-08 3.1523146e-08 3.1736096e-08 -3.1862533e-07 -0.0065275906 0 10213100 -0.0065275916 -0.0065275916 -8.3167428e-08 3.541199e-08 3.5624255e-08 -3.2053853e-07 -0.0065275916 0 10213200 -0.0065275926 -0.0065275926 -8.1259309e-08 3.9199952e-08 3.9411515e-08 -3.2238939e-07 -0.0065275926 0 10213300 -0.0065275935 -0.0065275935 -7.9396403e-08 4.2889791e-08 4.3100634e-08 -3.2417964e-07 -0.0065275935 0 10213307 -0.0065275936 -0.0065275936 -7.9267661e-08 4.3144478e-08 4.3355267e-08 -3.2430273e-07 -0.0065275936 0 Loop time of 43.9268 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652747463333 -0.00652759360054 -0.00652759361019 Force two-norm initial, final = 1.36455e-05 3.10595e-06 Force max component initial, final = 1.29288e-05 5.44424e-07 Final line search alpha, max atom move = 1 5.44424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.479 | 39.479 | 39.479 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84836 | 0.84836 | 0.84836 | 0.0 | 1.93 Output | 0.064512 | 0.064512 | 0.064512 | 0.0 | 0.15 Modify | 0.071936 | 0.071936 | 0.071936 | 0.0 | 0.16 Other | | 3.463 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10213307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10213307 -0.0065290328 -0.0065290328 -0.0022152252 0.00091476867 -5.5940203e-05 -0.007504504 -0.0065290328 0 10213400 -0.0065290375 -0.0065290375 -1.7939329e-06 7.5122484e-07 -3.6476146e-06 -2.485409e-06 -0.0065290375 0 10213500 -0.0065290398 -0.0065290398 -1.7273824e-06 -3.1016667e-06 -3.3164425e-06 1.2359619e-06 -0.0065290398 0 10213600 -0.0065290421 -0.0065290421 -1.6777969e-06 -3.0242577e-06 -3.2219758e-06 1.2128428e-06 -0.0065290421 0 10213700 -0.0065290443 -0.0065290443 -1.629924e-06 -2.9427174e-06 -3.1350626e-06 1.1880079e-06 -0.0065290443 0 10213800 -0.0065290464 -0.0065290464 -1.5836897e-06 -2.8634896e-06 -3.0506414e-06 1.1630618e-06 -0.0065290464 0 10213900 -0.0065290484 -0.0065290484 -1.5390281e-06 -2.7865206e-06 -2.968623e-06 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0 10222900 -0.0065291393 -0.0065291393 -1.9824763e-07 -2.6901955e-07 -2.8468624e-07 -4.1037091e-08 -0.0065291393 0 10223000 -0.00652914 -0.00652914 -1.9468686e-07 -2.6193e-07 -2.7713222e-07 -4.4998346e-08 -0.00652914 0 10223100 -0.0065291407 -0.0065291407 -1.9120553e-07 -2.550008e-07 -2.6974923e-07 -4.8866555e-08 -0.0065291407 0 10223200 -0.0065291414 -0.0065291414 -1.8780153e-07 -2.4822777e-07 -2.6253283e-07 -5.2643995e-08 -0.0065291414 0 10223300 -0.0065291421 -0.0065291421 -1.8447281e-07 -2.4160688e-07 -2.5547869e-07 -5.6332857e-08 -0.0065291421 0 10223307 -0.0065291421 -0.0065291421 -1.8424256e-07 -2.41149e-07 -2.5499086e-07 -5.6587813e-08 -0.0065291421 0 Loop time of 43.913 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652903280473 -0.00652914210487 -0.00652914211173 Force two-norm initial, final = 2.06587e-05 2.6191e-06 Force max component initial, final = 1.98971e-05 4.62411e-07 Final line search alpha, max atom move = 1 4.62411e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.408 | 39.408 | 39.408 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0811 | 1.0811 | 1.0811 | 0.0 | 2.46 Output | 0.023908 | 0.023908 | 0.023908 | 0.0 | 0.05 Modify | 0.027098 | 0.027098 | 0.027098 | 0.0 | 0.06 Other | | 3.372 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10223307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10223307 -0.0065310706 -0.0065310706 -0.0029632456 0.0012000684 -5.7857268e-05 -0.010031948 -0.0065310706 0 10223400 -0.0065310783 -0.0065310783 -2.5388261e-06 1.1634219e-06 -5.0688427e-06 -3.7110575e-06 -0.0065310783 0 10223500 -0.0065310819 -0.0065310819 -2.4484464e-06 -4.0100196e-06 -4.7047596e-06 1.3694401e-06 -0.0065310819 0 10223600 -0.0065310853 -0.0065310853 -2.3799478e-06 -3.9196993e-06 -4.5825836e-06 1.3624394e-06 -0.0065310853 0 10223700 -0.0065310886 -0.0065310886 -2.313828e-06 -3.8233534e-06 -4.4700966e-06 1.3519659e-06 -0.0065310886 0 10223800 -0.0065310918 -0.0065310918 -2.2499821e-06 -3.7295946e-06 -4.3606521e-06 1.3403003e-06 -0.0065310918 0 10223900 -0.0065310948 -0.0065310948 -2.1883168e-06 -3.6383698e-06 -4.2541452e-06 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-0.0065311966 -3.2089987e-07 -5.2426695e-07 -6.0984e-07 1.7140736e-07 -0.0065311966 0 10233000 -0.0065311972 -0.0065311972 -3.1572302e-07 -5.1470299e-07 -5.9864605e-07 1.6617998e-07 -0.0065311972 0 10233100 -0.0065311977 -0.0065311977 -3.1065716e-07 -5.0534178e-07 -5.8768979e-07 1.6106009e-07 -0.0065311977 0 10233200 -0.0065311983 -0.0065311983 -3.0569941e-07 -4.9617827e-07 -5.769653e-07 1.5604534e-07 -0.0065311983 0 10233300 -0.0065311988 -0.0065311988 -3.0084698e-07 -4.8720752e-07 -5.6646681e-07 1.5113339e-07 -0.0065311988 0 10233307 -0.0065311989 -0.0065311989 -3.0051118e-07 -4.8658665e-07 -5.6574023e-07 1.5079334e-07 -0.0065311989 0 Loop time of 43.6922 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653107055456 -0.00653119885791 -0.00653119886335 Force two-norm initial, final = 2.74906e-05 2.33216e-06 Force max component initial, final = 2.65934e-05 3.88781e-07 Final line search alpha, max atom move = 1 3.88781e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.578 | 39.578 | 39.578 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91378 | 0.91378 | 0.91378 | 0.0 | 2.09 Output | 0.0034294 | 0.0034294 | 0.0034294 | 0.0 | 0.01 Modify | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.24 Other | | 3.092 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10233307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10233307 -0.0065333624 -0.0065333624 -0.0033203171 0.0015393514 0.00020084224 -0.011701145 -0.0065333624 0 10233400 -0.0065333734 -0.0065333734 -3.202834e-06 1.4976381e-06 -6.0646025e-06 -5.0415377e-06 -0.0065333734 0 10233500 -0.0065333786 -0.0065333786 -3.0928908e-06 -4.455117e-06 -5.9362882e-06 1.1127329e-06 -0.0065333786 0 10233600 -0.0065334995 -0.0065334995 -1.9163351e-05 1.3326268e-05 -1.1638199e-05 -5.9178123e-05 -0.0065334995 0 10233700 -0.0065335044 -0.0065335044 -2.9507966e-06 -4.2499427e-06 -5.7286764e-06 1.1262293e-06 -0.0065335044 0 10233800 -0.0065335091 -0.0065335091 -2.8709198e-06 -4.1939827e-06 -5.5746904e-06 1.1559139e-06 -0.0065335091 0 10233900 -0.0065335136 -0.0065335136 -2.7938423e-06 -4.0981217e-06 -5.447711e-06 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-0.0065337664 -0.0065337664 -4.5224077e-07 -7.1878004e-07 -9.5244617e-07 3.1450389e-07 -0.0065337664 0 10243000 -0.0065337669 -0.0065337669 -4.454544e-07 -7.0759258e-07 -9.375242e-07 3.0875357e-07 -0.0065337669 0 10243100 -0.0065337675 -0.0065337675 -4.3880904e-07 -6.9663191e-07 -9.2290549e-07 3.0311028e-07 -0.0065337675 0 10243200 -0.0065337681 -0.0065337681 -4.3230111e-07 -6.8589256e-07 -9.0858274e-07 2.9757197e-07 -0.0065337681 0 10243300 -0.0065337686 -0.0065337686 -4.259271e-07 -6.7536917e-07 -8.9454878e-07 2.9213666e-07 -0.0065337686 0 10243307 -0.0065337687 -0.0065337687 -4.2548585e-07 -6.7464049e-07 -8.9357705e-07 2.9175999e-07 -0.0065337687 0 Loop time of 43.9077 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653336241968 -0.00653376866029 -0.0065337686658 Force two-norm initial, final = 3.21663e-05 2.34856e-06 Force max component initial, final = 3.10103e-05 3.56242e-07 Final line search alpha, max atom move = 1 3.56242e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1133 | 1.1133 | 1.1133 | 0.0 | 2.54 Output | 0.024392 | 0.024392 | 0.024392 | 0.0 | 0.06 Modify | 0.031277 | 0.031277 | 0.031277 | 0.0 | 0.07 Other | | 3.45 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10243307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10243307 -0.0065363831 -0.0065363831 -0.0039760728 0.001678956 0.00022621635 -0.013833391 -0.0065363831 0 10243400 -0.0065363986 -0.0065363986 -3.8602621e-06 2.4044686e-06 -7.1164396e-06 -6.8688154e-06 -0.0065363986 0 10243500 -0.0065364061 -0.0065364061 -3.7317166e-06 -4.5314403e-06 -7.195685e-06 5.3197537e-07 -0.0065364061 0 10243600 -0.0065364133 -0.0065364133 -3.6309546e-06 -4.4431704e-06 -7.0327374e-06 5.8304391e-07 -0.0065364133 0 10243700 -0.0065364202 -0.0065364202 -3.5337152e-06 -4.3462679e-06 -6.8814216e-06 6.2654389e-07 -0.0065364202 0 10243800 -0.0065364268 -0.0065364268 -3.4398401e-06 -4.2517701e-06 -6.7337738e-06 6.6602345e-07 -0.0065364268 0 10243900 -0.0065364332 -0.0065364332 -3.3491885e-06 -4.1596378e-06 -6.5896783e-06 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-8.3364547e-07 -1.3159079e-06 3.8171049e-07 -0.0065368596 0 10253000 -0.0065368604 -0.0065368604 -5.8093997e-07 -8.2186418e-07 -1.2971433e-06 3.7618754e-07 -0.0065368604 0 10253100 -0.0065368611 -0.0065368611 -5.7276759e-07 -8.1031286e-07 -1.2787466e-06 3.7075663e-07 -0.0065368611 0 10253200 -0.0065368619 -0.0065368619 -5.6475964e-07 -7.9898617e-07 -1.2607092e-06 3.6541646e-07 -0.0065368619 0 10253300 -0.0065368626 -0.0065368626 -5.5691201e-07 -7.8787888e-07 -1.2430229e-06 3.6016575e-07 -0.0065368626 0 10253307 -0.0065368626 -0.0065368626 -5.5636858e-07 -7.8710946e-07 -1.2417978e-06 3.5980151e-07 -0.0065368626 0 Loop time of 44.0247 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653638310076 -0.00653686262793 -0.00653686263518 Force two-norm initial, final = 3.79892e-05 2.69118e-06 Force max component initial, final = 3.66495e-05 5.55613e-07 Final line search alpha, max atom move = 1 5.55613e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.649 | 39.649 | 39.649 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1709 | 1.1709 | 1.1709 | 0.0 | 2.66 Output | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.01 Modify | 0.072009 | 0.072009 | 0.072009 | 0.0 | 0.16 Other | | 3.129 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10253307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10253307 -0.0065400808 -0.0065400808 -0.004833672 0.0017974823 3.1980979e-05 -0.016330479 -0.0065400808 0 10253400 -0.0065401021 -0.0065401021 -4.4687903e-06 4.317974e-06 -8.5290953e-06 -9.1952495e-06 -0.0065401021 0 10253500 -0.0065401704 -0.0065401704 -7.94334e-06 -4.0342578e-05 1.3080525e-05 3.4320331e-06 -0.0065401704 0 10253600 -0.0065401803 -0.0065401803 -4.2229192e-06 -4.191337e-06 -8.2098335e-06 -2.6758709e-07 -0.0065401803 0 10253700 -0.0065401899 -0.0065401899 -4.1121976e-06 -4.0244768e-06 -8.1195546e-06 -1.9256136e-07 -0.0065401899 0 10253800 -0.0065401992 -0.0065401992 -4.0052608e-06 -3.9408869e-06 -7.9563712e-06 -1.1852418e-07 -0.0065401992 0 10253900 -0.0065402081 -0.0065402081 -3.901984e-06 -3.8595609e-06 -7.7966666e-06 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-7.1698167e-07 -8.323788e-07 -1.680436e-06 3.6186984e-07 -0.0065404865 0 10263000 -0.0065404876 -0.0065404876 -7.0737573e-07 -8.2143443e-07 -1.6580388e-06 3.5734605e-07 -0.0065404876 0 10263100 -0.0065404887 -0.0065404887 -6.9795917e-07 -8.1069677e-07 -1.6360675e-06 3.5288677e-07 -0.0065404887 0 10263200 -0.0065404898 -0.0065404898 -6.8872729e-07 -8.0016111e-07 -1.6145125e-06 3.4849173e-07 -0.0065404898 0 10263300 -0.0065404909 -0.0065404909 -6.7967558e-07 -7.898229e-07 -1.5933644e-06 3.4416059e-07 -0.0065404909 0 10263307 -0.0065404909 -0.0065404909 -6.7904859e-07 -7.8910651e-07 -1.5918991e-06 3.4385979e-07 -0.0065404909 0 Loop time of 43.8601 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654008080088 -0.00654049092925 -0.00654049093985 Force two-norm initial, final = 4.47473e-05 3.25533e-06 Force max component initial, final = 4.32486e-05 7.5137e-07 Final line search alpha, max atom move = 1 7.5137e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.643 | 39.643 | 39.643 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0031 | 1.0031 | 1.0031 | 0.0 | 2.29 Output | 0.08504 | 0.08504 | 0.08504 | 0.0 | 0.19 Modify | 0.063713 | 0.063713 | 0.063713 | 0.0 | 0.15 Other | | 3.065 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10263307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10263307 -0.0065440298 -0.0065440298 -0.0052477711 0.0018730493 0.00015329097 -0.017769654 -0.0065440298 0 10263400 -0.0065440558 -0.0065440558 -4.8670178e-06 5.828938e-06 -9.1744436e-06 -1.1255548e-05 -0.0065440558 0 10263500 -0.0065440689 -0.0065440689 -4.7138087e-06 -3.2534295e-06 -9.4662174e-06 -1.4217791e-06 -0.0065440689 0 10263600 -0.0065440816 -0.0065440816 -4.590903e-06 -3.2009673e-06 -9.274791e-06 -1.2969505e-06 -0.0065440816 0 10263700 -0.0065440938 -0.0065440938 -4.4722868e-06 -3.1356927e-06 -9.0972405e-06 -1.183927e-06 -0.0065440938 0 10263800 -0.0065441055 -0.0065441055 -4.3577669e-06 -3.0720407e-06 -8.9235275e-06 -1.0777326e-06 -0.0065441055 0 10263900 -0.0065441169 -0.0065441169 -4.2471718e-06 -3.0099955e-06 -8.7535379e-06 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-0.0065444921 -8.2746581e-07 -6.9795489e-07 -2.0344627e-06 2.5002015e-07 -0.0065444921 0 10273000 -0.0065444937 -0.0065444937 -8.1695684e-07 -6.8935454e-07 -2.0087361e-06 2.4722012e-07 -0.0065444937 0 10273100 -0.0065444953 -0.0065444953 -8.0665016e-07 -6.8091134e-07 -1.9834854e-06 2.4444627e-07 -0.0065444953 0 10273200 -0.0065444969 -0.0065444969 -7.9654084e-07 -6.7262181e-07 -1.9587002e-06 2.4169954e-07 -0.0065444969 0 10273300 -0.0065444984 -0.0065444984 -7.8662405e-07 -6.6448256e-07 -1.9343704e-06 2.3898076e-07 -0.0065444984 0 10273307 -0.0065444986 -0.0065444986 -7.8593697e-07 -6.6391836e-07 -1.9326841e-06 2.3879151e-07 -0.0065444986 0 Loop time of 43.7941 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654402975026 -0.00654449853572 -0.00654449855119 Force two-norm initial, final = 4.87392e-05 3.93214e-06 Force max component initial, final = 4.70394e-05 9.38553e-07 Final line search alpha, max atom move = 1 9.38553e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.684 | 39.684 | 39.684 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2068 | 1.2068 | 1.2068 | 0.0 | 2.76 Output | 0.0034595 | 0.0034595 | 0.0034595 | 0.0 | 0.01 Modify | 0.051585 | 0.051585 | 0.051585 | 0.0 | 0.12 Other | | 2.849 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10273307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10273307 -0.0065484401 -0.0065484401 -0.0057638198 0.001215504 0.00034415554 -0.018851119 -0.0065484401 0 10273400 -0.0065484703 -0.0065484703 -5.084533e-06 5.9081454e-06 -8.1213787e-06 -1.3040366e-05 -0.0065484703 0 10273500 -0.0065484862 -0.0065484862 -4.9289813e-06 -1.9452564e-06 -1.0270936e-05 -2.5707515e-06 -0.0065484862 0 10273600 -0.0065485015 -0.0065485015 -4.8016792e-06 -1.9137118e-06 -1.0077229e-05 -2.4140965e-06 -0.0065485015 0 10273700 -0.0065485164 -0.0065485164 -4.678842e-06 -1.8728907e-06 -9.8930332e-06 -2.2706022e-06 -0.0065485164 0 10273800 -0.0065485307 -0.0065485307 -4.5602708e-06 -1.8332412e-06 -9.7126209e-06 -2.1349501e-06 -0.0065485307 0 10273900 -0.0065485446 -0.0065485446 -4.4457861e-06 -1.7947422e-06 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-0.0065492374 0 10282000 -0.00654924 -0.00654924 -1.0548744e-06 -5.0173553e-07 -2.7213432e-06 5.8455644e-08 -0.00654924 0 10282100 -0.0065492426 -0.0065492426 -1.041258e-06 -4.9566764e-07 -2.6864862e-06 5.8379939e-08 -0.0065492426 0 10282200 -0.0065492452 -0.0065492452 -1.0279121e-06 -4.8971096e-07 -2.6522738e-06 5.8248516e-08 -0.0065492452 0 10282300 -0.0065492477 -0.0065492477 -1.0148298e-06 -4.8386296e-07 -2.6186922e-06 5.8065713e-08 -0.0065492477 0 10282400 -0.0065492503 -0.0065492503 -1.0020045e-06 -4.7812119e-07 -2.5857279e-06 5.7835641e-08 -0.0065492503 0 10282500 -0.0065492527 -0.0065492527 -9.894297e-07 -4.7248325e-07 -2.553368e-06 5.756213e-08 -0.0065492527 0 10282600 -0.0065492552 -0.0065492552 -9.7709914e-07 -4.669468e-07 -2.5215994e-06 5.7248824e-08 -0.0065492552 0 10282700 -0.0065492576 -0.0065492576 -9.6500673e-07 -4.6150956e-07 -2.4904097e-06 5.6899112e-08 -0.0065492576 0 10282800 -0.00654926 -0.00654926 -9.5314655e-07 -4.5616931e-07 -2.4597866e-06 5.651622e-08 -0.00654926 0 10282900 -0.0065492624 -0.0065492624 -9.415129e-07 -4.509239e-07 -2.429718e-06 5.6103163e-08 -0.0065492624 0 10283000 -0.0065492647 -0.0065492647 -9.3010019e-07 -4.457712e-07 -2.4001921e-06 5.5662764e-08 -0.0065492647 0 10283100 -0.0065492671 -0.0065492671 -9.1890303e-07 -4.407092e-07 -2.3711976e-06 5.5197689e-08 -0.0065492671 0 10283200 -0.0065492694 -0.0065492694 -9.0791616e-07 -4.3573584e-07 -2.3427231e-06 5.4710411e-08 -0.0065492694 0 10283300 -0.0065492716 -0.0065492716 -8.971345e-07 -4.3084921e-07 -2.3147576e-06 5.4203315e-08 -0.0065492716 0 10283307 -0.0065492718 -0.0065492718 -8.9638735e-07 -4.3051035e-07 -2.3128188e-06 5.4167126e-08 -0.0065492718 0 Loop time of 43.7377 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654844010656 -0.00654927175251 -0.00654927177504 Force two-norm initial, final = 5.16302e-05 4.74624e-06 Force max component initial, final = 4.98786e-05 1.14171e-06 Final line search alpha, max atom move = 1 1.14171e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0998 | 1.0998 | 1.0998 | 0.0 | 2.51 Output | 0.003475 | 0.003475 | 0.003475 | 0.0 | 0.01 Modify | 0.051611 | 0.051611 | 0.051611 | 0.0 | 0.12 Other | | 2.846 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10283307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10283307 -0.006553407 -0.006553407 -0.0059518124 0.00081332514 0.00061284749 -0.01928161 -0.006553407 0 10283400 -0.00655344 -0.00655344 -5.0516862e-06 6.5230837e-06 -7.1729623e-06 -1.450518e-05 -0.00655344 0 10283500 -0.0065534583 -0.0065534583 -4.901973e-06 -3.3525978e-07 -1.0719396e-05 -3.6512632e-06 -0.0065534583 0 10283600 -0.006553476 -0.006553476 -4.7766486e-06 -3.2851456e-07 -1.0528618e-05 -3.472813e-06 -0.006553476 0 10283700 -0.0065534932 -0.0065534932 -4.655746e-06 -3.1511155e-07 -1.0343897e-05 -3.3082291e-06 -0.0065534932 0 10283800 -0.0065535098 -0.0065535098 -4.5390705e-06 -3.0241499e-07 -1.0162815e-05 -3.1519813e-06 -0.0065535098 0 10283900 -0.0065535258 -0.0065535258 -4.426444e-06 -2.9040065e-07 -9.9852893e-06 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-2.9418848e-06 -2.3733568e-07 -0.0065540895 0 10292000 -0.0065540929 -0.0065540929 -1.07082e-06 -7.2407589e-08 -2.9055628e-06 -2.3448958e-07 -0.0065540929 0 10292100 -0.0065540962 -0.0065540962 -1.0578997e-06 -7.2047853e-08 -2.8699018e-06 -2.3174938e-07 -0.0065540962 0 10292200 -0.0065540994 -0.0065540994 -1.0452302e-06 -7.1693156e-08 -2.834888e-06 -2.2910948e-07 -0.0065540994 0 10292300 -0.0065541027 -0.0065541027 -1.0328052e-06 -7.1343172e-08 -2.8005078e-06 -2.2656461e-07 -0.0065541027 0 10292400 -0.0065541059 -0.0065541059 -1.0206185e-06 -7.0997617e-08 -2.766748e-06 -2.2410978e-07 -0.0065541059 0 10292500 -0.006554109 -0.006554109 -1.0086641e-06 -7.0656245e-08 -2.7335956e-06 -2.2174026e-07 -0.006554109 0 10292600 -0.0065541121 -0.0065541121 -9.9693608e-07 -7.0318765e-08 -2.7010379e-06 -2.1945156e-07 -0.0065541121 0 10292700 -0.0065541152 -0.0065541152 -9.8542893e-07 -6.9984949e-08 -2.6690624e-06 -2.1723945e-07 -0.0065541152 0 10292800 -0.0065541183 -0.0065541183 -9.7413712e-07 -6.9654576e-08 -2.6376569e-06 -2.1509984e-07 -0.0065541183 0 10292900 -0.0065541213 -0.0065541213 -9.6305535e-07 -6.9327433e-08 -2.6068096e-06 -2.1302898e-07 -0.0065541213 0 10293000 -0.0065541243 -0.0065541243 -9.5217846e-07 -6.900333e-08 -2.5765089e-06 -2.110232e-07 -0.0065541243 0 10293100 -0.0065541273 -0.0065541273 -9.4150146e-07 -6.8682081e-08 -2.5467432e-06 -2.0907911e-07 -0.0065541273 0 10293200 -0.0065541302 -0.0065541302 -9.3101947e-07 -6.8363514e-08 -2.5175015e-06 -2.0719343e-07 -0.0065541302 0 10293300 -0.0065541332 -0.0065541332 -9.2072781e-07 -6.8047491e-08 -2.4887728e-06 -2.0536311e-07 -0.0065541332 0 10293307 -0.0065541334 -0.0065541334 -9.2001439e-07 -6.8025456e-08 -2.4867807e-06 -2.0523698e-07 -0.0065541334 0 Loop time of 44.0004 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655340695641 -0.00655413332464 -0.00655413335358 Force two-norm initial, final = 5.28973e-05 5.37892e-06 Force max component initial, final = 5.09903e-05 1.28003e-06 Final line search alpha, max atom move = 1 1.28003e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.096 | 1.096 | 1.096 | 0.0 | 2.49 Output | 0.023935 | 0.023935 | 0.023935 | 0.0 | 0.05 Modify | 0.051402 | 0.051402 | 0.051402 | 0.0 | 0.12 Other | | 3.571 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10293307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10293307 -0.0065581699 -0.0065581699 -0.0057065389 0.00036624261 0.0012793403 -0.0187652 -0.0065581699 0 10293400 -0.0065582028 -0.0065582028 -4.5957498e-06 5.9589314e-06 -4.6466194e-06 -1.5099561e-05 -0.0065582028 0 10293500 -0.0065582218 -0.0065582218 -4.464157e-06 1.2996987e-06 -1.0365813e-05 -4.3263563e-06 -0.0065582218 0 10293600 -0.0065582403 -0.0065582403 -4.3507566e-06 1.2850435e-06 -1.0191164e-05 -4.1461495e-06 -0.0065582403 0 10293700 -0.0065582581 -0.0065582581 -4.2414153e-06 1.2715676e-06 -1.0016466e-05 -3.9793477e-06 -0.0065582581 0 10293800 -0.0065582755 -0.0065582755 -4.1359578e-06 1.2578377e-06 -9.8451537e-06 -3.8205576e-06 -0.0065582755 0 10293900 -0.0065582923 -0.0065582923 -4.0342188e-06 1.2438877e-06 -9.6771657e-06 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-0.0065589512 -9.3633008e-07 3.3913032e-07 -2.632023e-06 -5.160976e-07 -0.0065589512 0 10303000 -0.0065589548 -0.0065589548 -9.2654645e-07 3.3467612e-07 -2.6026102e-06 -5.1170524e-07 -0.0065589548 0 10303100 -0.0065589584 -0.0065589584 -9.1693755e-07 3.3030305e-07 -2.5737089e-06 -5.0740676e-07 -0.0065589584 0 10303200 -0.0065589619 -0.0065589619 -9.0749915e-07 3.2600958e-07 -2.5453086e-06 -5.0319843e-07 -0.0065589619 0 10303300 -0.0065589654 -0.0065589654 -8.9822711e-07 3.217942e-07 -2.5173989e-06 -4.9907663e-07 -0.0065589654 0 10303307 -0.0065589656 -0.0065589656 -8.9758419e-07 3.2150201e-07 -2.5154633e-06 -4.9879125e-07 -0.0065589656 0 Loop time of 43.9859 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655816986215 -0.006558965571 -0.0065589656057 Force two-norm initial, final = 5.16725e-05 5.8912e-06 Force max component initial, final = 4.95985e-05 1.38028e-06 Final line search alpha, max atom move = 1 1.38028e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86768 | 0.86768 | 0.86768 | 0.0 | 1.97 Output | 0.0034451 | 0.0034451 | 0.0034451 | 0.0 | 0.01 Modify | 0.043349 | 0.043349 | 0.043349 | 0.0 | 0.10 Other | | 3.501 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10303307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10303307 -0.0065628973 -0.0065628973 -0.0054772495 -0.00063621599 0.001559962 -0.017355495 -0.0065628973 0 10303400 -0.0065629273 -0.0065629273 -3.8612877e-06 4.0678205e-06 -1.2463231e-06 -1.4405361e-05 -0.0065629273 0 10303500 -0.0065629455 -0.0065629455 -3.7550395e-06 2.5097255e-06 -9.2549877e-06 -4.5198564e-06 -0.0065629455 0 10303600 -0.0065629632 -0.0065629632 -3.6604526e-06 2.4818912e-06 -9.1077524e-06 -4.3554967e-06 -0.0065629632 0 10303700 -0.0065629803 -0.0065629803 -3.5693198e-06 2.4480218e-06 -8.9530329e-06 -4.2029482e-06 -0.0065629803 0 10303800 -0.006562997 -0.006562997 -3.481496e-06 2.4142823e-06 -8.8013301e-06 -4.0574402e-06 -0.006562997 0 10303900 -0.0065630132 -0.0065630132 -3.3968382e-06 2.3807188e-06 -8.6526072e-06 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10312000 -0.0065636499 -0.0065636499 -9.3339962e-07 7.3412347e-07 -2.6882895e-06 -8.4603282e-07 -0.0065636499 0 10312100 -0.0065636542 -0.0065636542 -9.2388858e-07 7.2484148e-07 -2.6577223e-06 -8.3878489e-07 -0.0065636542 0 10312200 -0.0065636584 -0.0065636584 -9.1455257e-07 7.1572699e-07 -2.6276966e-06 -8.3168808e-07 -0.0065636584 0 10312300 -0.0065636626 -0.0065636626 -9.0538704e-07 7.0677679e-07 -2.5982011e-06 -8.2473682e-07 -0.0065636626 0 10312400 -0.0065636668 -0.0065636668 -8.9638762e-07 6.9798773e-07 -2.5692248e-06 -8.1792578e-07 -0.0065636668 0 10312500 -0.0065636709 -0.0065636709 -8.8755007e-07 6.8935668e-07 -2.540757e-06 -8.1124985e-07 -0.0065636709 0 10312600 -0.006563675 -0.006563675 -8.7887027e-07 6.808806e-07 -2.5127872e-06 -8.0470417e-07 -0.006563675 0 10312700 -0.0065636791 -0.0065636791 -8.7034423e-07 6.7255648e-07 -2.4853051e-06 -7.9828407e-07 -0.0065636791 0 10312800 -0.0065636831 -0.0065636831 -8.6196813e-07 6.6438136e-07 -2.4583006e-06 -7.9198513e-07 -0.0065636831 0 10312900 -0.0065636871 -0.0065636871 -8.5373822e-07 6.5635236e-07 -2.4317639e-06 -7.8580309e-07 -0.0065636871 0 10313000 -0.006563691 -0.006563691 -8.4565088e-07 6.4846662e-07 -2.4056854e-06 -7.7973387e-07 -0.006563691 0 10313100 -0.006563695 -0.006563695 -8.3770262e-07 6.4072132e-07 -2.3800556e-06 -7.7377362e-07 -0.006563695 0 10313200 -0.0065636989 -0.0065636989 -8.2989003e-07 6.3311372e-07 -2.3548652e-06 -7.6791858e-07 -0.0065636989 0 10313300 -0.0065637027 -0.0065637027 -8.2220981e-07 6.2564113e-07 -2.3301054e-06 -7.6216523e-07 -0.0065637027 0 10313307 -0.006563703 -0.006563703 -8.2167707e-07 6.2512304e-07 -2.3283881e-06 -7.6176621e-07 -0.006563703 0 Loop time of 43.819 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656289733566 -0.00656370295183 -0.00656370299028 Force two-norm initial, final = 4.80701e-05 6.20059e-06 Force max component initial, final = 4.58496e-05 1.4235e-06 Final line search alpha, max atom move = 1 1.4235e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1063 | 1.1063 | 1.1063 | 0.0 | 2.52 Output | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.01 Modify | 0.088312 | 0.088312 | 0.088312 | 0.0 | 0.20 Other | | 3.102 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10313307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10313307 -0.0065671093 -0.0065671093 -0.0046770758 -0.0016577101 0.0022806366 -0.014654154 -0.0065671093 0 10313400 -0.0065671331 -0.0065671331 -2.8632497e-06 -1.7040426e-07 3.8878843e-06 -1.2307229e-05 -0.0065671331 0 10313500 -0.0065671483 -0.0065671483 -2.7908366e-06 2.840151e-06 -7.1969192e-06 -4.0157416e-06 -0.0065671483 0 10313600 -0.0065671631 -0.0065671631 -2.722656e-06 2.814953e-06 -7.0939951e-06 -3.8889259e-06 -0.0065671631 0 10313700 -0.0065671776 -0.0065671776 -2.657013e-06 2.7730173e-06 -6.9729977e-06 -3.7710585e-06 -0.0065671776 0 10313800 -0.0065671916 -0.0065671916 -2.593809e-06 2.7314694e-06 -6.8544296e-06 -3.6584666e-06 -0.0065671916 0 10313900 -0.0065672053 -0.0065672053 -2.532936e-06 2.6903732e-06 -6.7382893e-06 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7.4558896e-07 -1.9590332e-06 -9.448217e-07 -0.0065678201 0 10323000 -0.0065678241 -0.0065678241 -7.134787e-07 7.3705876e-07 -1.9391604e-06 -9.3833445e-07 -0.0065678241 0 10323100 -0.006567828 -0.006567828 -7.0763109e-07 7.2868016e-07 -1.9196264e-06 -9.3194703e-07 -0.006567828 0 10323200 -0.0065678319 -0.0065678319 -7.0187685e-07 7.2045014e-07 -1.9004242e-06 -9.2565648e-07 -0.0065678319 0 10323300 -0.0065678358 -0.0065678358 -6.9621371e-07 7.1236567e-07 -1.8815469e-06 -9.1945995e-07 -0.0065678358 0 10323307 -0.006567836 -0.006567836 -6.9582065e-07 7.1180514e-07 -1.8802374e-06 -9.1902964e-07 -0.006567836 0 Loop time of 44.0896 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065671092547 -0.00656783599076 -0.00656783602925 Force two-norm initial, final = 4.13584e-05 6.20371e-06 Force max component initial, final = 3.86954e-05 1.38404e-06 Final line search alpha, max atom move = 1 1.38404e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.752 | 39.752 | 39.752 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0856 | 1.0856 | 1.0856 | 0.0 | 2.46 Output | 0.023893 | 0.023893 | 0.023893 | 0.0 | 0.05 Modify | 0.051698 | 0.051698 | 0.051698 | 0.0 | 0.12 Other | | 3.177 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10323307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10323307 -0.0065701721 -0.0065701721 -0.0031429931 -0.0025444531 0.0032957718 -0.010180298 -0.0065701721 0 10323400 -0.0065701874 -0.0065701874 -1.7800974e-06 -6.4803491e-06 9.7735165e-06 -8.6334596e-06 -0.0065701874 0 10323500 -0.0065701979 -0.0065701979 -1.7441584e-06 2.1028719e-06 -4.4599751e-06 -2.8753719e-06 -0.0065701979 0 10323600 -0.0065702082 -0.0065702082 -1.7053621e-06 2.0986697e-06 -4.4143916e-06 -2.8003644e-06 -0.0065702082 0 10323700 -0.0065702182 -0.0065702182 -1.6680169e-06 2.0649432e-06 -4.3384539e-06 -2.7305401e-06 -0.0065702182 0 10323800 -0.006570228 -0.006570228 -1.6320796e-06 2.0316231e-06 -4.2641018e-06 -2.6637602e-06 -0.006570228 0 10323900 -0.0065702375 -0.0065702375 -1.597486e-06 1.9987967e-06 -4.19138e-06 -2.5998746e-06 -0.0065702375 0 10324000 -0.0065702469 -0.0065702469 -1.5641749e-06 1.9664651e-06 -4.1202499e-06 -2.5387397e-06 -0.0065702469 0 10324100 -0.0065702561 -0.0065702561 -1.5320882e-06 1.9346287e-06 -4.0506738e-06 -2.4802195e-06 -0.0065702561 0 10324200 -0.006570265 -0.006570265 -1.5011708e-06 1.9032875e-06 -3.982615e-06 -2.4241849e-06 -0.006570265 0 10324300 -0.0065702738 -0.0065702738 -1.4713702e-06 1.8724404e-06 -3.9160377e-06 -2.3705134e-06 -0.0065702738 0 10324400 -0.0065702824 -0.0065702824 -1.4426366e-06 1.8420862e-06 -3.850907e-06 -2.3190889e-06 -0.0065702824 0 10324500 -0.0065702909 -0.0065702909 -1.4149224e-06 1.8122232e-06 -3.7871889e-06 -2.2698015e-06 -0.0065702909 0 10324600 -0.0065702992 -0.0065702992 -1.3881827e-06 1.7828489e-06 -3.7248502e-06 -2.2225467e-06 -0.0065702992 0 10324700 -0.0065703073 -0.0065703073 -1.3623744e-06 1.7539608e-06 -3.6638588e-06 -2.1772253e-06 -0.0065703073 0 10324800 -0.0065703153 -0.0065703153 -1.3374569e-06 1.7255558e-06 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-2.1199281e-06 -1.2860831e-06 -0.0065705349 0 10328500 -0.0065705397 -0.0065705397 -7.992645e-07 9.6836324e-07 -2.0924638e-06 -1.273693e-06 -0.0065705397 0 10328600 -0.0065705445 -0.0065705445 -7.9091345e-07 9.5442399e-07 -2.0655439e-06 -1.2616204e-06 -0.0065705445 0 10328700 -0.0065705493 -0.0065705493 -7.8275148e-07 9.4075431e-07 -2.0391562e-06 -1.2498526e-06 -0.0065705493 0 10328800 -0.006570554 -0.006570554 -7.7477218e-07 9.2734903e-07 -2.0132886e-06 -1.238377e-06 -0.006570554 0 10328900 -0.0065705586 -0.0065705586 -7.6696945e-07 9.1420304e-07 -1.9879295e-06 -1.2271819e-06 -0.0065705586 0 10329000 -0.0065705633 -0.0065705633 -7.5933741e-07 9.0131126e-07 -1.9630672e-06 -1.2162562e-06 -0.0065705633 0 10329100 -0.0065705678 -0.0065705678 -7.5187044e-07 8.8866873e-07 -1.9386908e-06 -1.2055893e-06 -0.0065705678 0 10329200 -0.0065705724 -0.0065705724 -7.4456311e-07 8.7627056e-07 -1.9147891e-06 -1.1951708e-06 -0.0065705724 0 10329300 -0.0065705769 -0.0065705769 -7.3741028e-07 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-5.8834701e-07 6.1077284e-07 -1.4010659e-06 -9.7474792e-07 -0.0065706858 0 10332100 -0.0065706895 -0.0065706895 -5.840576e-07 6.0366081e-07 -1.3871621e-06 -9.6867146e-07 -0.0065706895 0 10332200 -0.0065706931 -0.0065706931 -5.7983464e-07 5.9667983e-07 -1.3735012e-06 -9.6268255e-07 -0.0065706931 0 10332300 -0.0065706967 -0.0065706967 -5.7567645e-07 5.8982715e-07 -1.3600779e-06 -9.5677863e-07 -0.0065706967 0 10332400 -0.0065707002 -0.0065707002 -5.715814e-07 5.8310008e-07 -1.346887e-06 -9.5095731e-07 -0.0065707002 0 10332500 -0.0065707038 -0.0065707038 -5.6754793e-07 5.7649597e-07 -1.3339235e-06 -9.4521624e-07 -0.0065707038 0 10332600 -0.0065707073 -0.0065707073 -5.6357456e-07 5.7001224e-07 -1.3211827e-06 -9.3955326e-07 -0.0065707073 0 10332700 -0.0065707108 -0.0065707108 -5.596598e-07 5.6364635e-07 -1.3086596e-06 -9.3396618e-07 -0.0065707108 0 10332800 -0.0065707143 -0.0065707143 -5.5580224e-07 5.5739584e-07 -1.2963496e-06 -9.2845294e-07 -0.0065707143 0 10332900 -0.0065707178 -0.0065707178 -5.5200052e-07 5.5125826e-07 -1.2842482e-06 -9.2301161e-07 -0.0065707178 0 10333000 -0.0065707212 -0.0065707212 -5.4825332e-07 5.4523126e-07 -1.2723509e-06 -9.1764026e-07 -0.0065707212 0 10333100 -0.0065707247 -0.0065707247 -5.4455935e-07 5.3931249e-07 -1.2606534e-06 -9.1233709e-07 -0.0065707247 0 10333200 -0.0065707281 -0.0065707281 -5.4091737e-07 5.334997e-07 -1.2491515e-06 -9.0710035e-07 -0.0065707281 0 10333300 -0.0065707314 -0.0065707314 -5.3732618e-07 5.2779065e-07 -1.2378409e-06 -9.0192832e-07 -0.0065707314 0 10333307 -0.0065707317 -0.0065707317 -5.3707667e-07 5.2739485e-07 -1.2370562e-06 -9.0156867e-07 -0.0065707317 0 Loop time of 44.0158 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006570172106 -0.00657073164392 -0.00657073167763 Force two-norm initial, final = 3.08428e-05 5.80579e-06 Force max component initial, final = 2.68715e-05 1.23328e-06 Final line search alpha, max atom move = 1 1.23328e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.787 | 39.787 | 39.787 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97507 | 0.97507 | 0.97507 | 0.0 | 2.22 Output | 0.02396 | 0.02396 | 0.02396 | 0.0 | 0.05 Modify | 0.068076 | 0.068076 | 0.068076 | 0.0 | 0.15 Other | | 3.161 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10333307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333307 -0.0065721996 -0.0065721996 -0.0019872101 -0.0038666595 0.0039465345 -0.0060415053 -0.0065721996 0 10333400 -0.0065722086 -0.0065722086 -9.3788793e-07 -1.3588053e-05 1.5636716e-05 -4.8623262e-06 -0.0065722086 0 10333500 -0.0065722146 -0.0065722146 -9.3037219e-07 7.8134577e-07 -1.9186364e-06 -1.653826e-06 -0.0065722146 0 10333600 -0.0065722205 -0.0065722205 -9.1489986e-07 8.1054795e-07 -1.9306083e-06 -1.6246393e-06 -0.0065722205 0 10333700 -0.0065722263 -0.0065722263 -8.9994771e-07 7.9653293e-07 -1.8989961e-06 -1.59738e-06 -0.0065722263 0 10333800 -0.006572232 -0.006572232 -8.8552275e-07 7.8264712e-07 -1.868002e-06 -1.5712134e-06 -0.006572232 0 10333900 -0.0065722376 -0.0065722376 -8.7160089e-07 7.6901028e-07 -1.8377267e-06 -1.5460863e-06 -0.0065722376 0 10334000 -0.0065722431 -0.0065722431 -8.5815918e-07 7.556206e-07 -1.8081514e-06 -1.5219467e-06 -0.0065722431 0 10334100 -0.0065722486 -0.0065722486 -8.4517587e-07 7.424758e-07 -1.7792579e-06 -1.4987455e-06 -0.0065722486 0 10334200 -0.0065722539 -0.0065722539 -8.3263026e-07 7.2957343e-07 -1.7510284e-06 -1.4764359e-06 -0.0065722539 0 10334300 -0.0065722592 -0.0065722592 -8.2050275e-07 7.1691091e-07 -1.7234454e-06 -1.4549738e-06 -0.0065722592 0 10334400 -0.0065722644 -0.0065722644 -8.0877465e-07 7.0448554e-07 -1.6964922e-06 -1.4343173e-06 -0.0065722644 0 10334500 -0.0065722696 -0.0065722696 -7.974283e-07 6.9229453e-07 -1.6701525e-06 -1.4144269e-06 -0.0065722696 0 10334600 -0.0065722747 -0.0065722747 -7.8644683e-07 6.8033499e-07 -1.6444104e-06 -1.3952651e-06 -0.0065722747 0 10334700 -0.0065722797 -0.0065722797 -7.7581427e-07 6.6860392e-07 -1.6192505e-06 -1.3767963e-06 -0.0065722797 0 10334800 -0.0065722846 -0.0065722846 -7.6551541e-07 6.5709829e-07 -1.5946577e-06 -1.3589868e-06 -0.0065722846 0 10334900 -0.0065722895 -0.0065722895 -7.5553582e-07 6.4581498e-07 -1.5706176e-06 -1.3418048e-06 -0.0065722895 0 10335000 -0.0065722943 -0.0065722943 -7.4586174e-07 6.3475082e-07 -1.5471159e-06 -1.3252201e-06 -0.0065722943 0 10335100 -0.0065722991 -0.0065722991 -7.3648013e-07 6.2390261e-07 -1.524139e-06 -1.309204e-06 -0.0065722991 0 10335200 -0.0065723038 -0.0065723038 -7.2737857e-07 6.132671e-07 -1.5016735e-06 -1.2937294e-06 -0.0065723038 0 10335300 -0.0065723084 -0.0065723084 -7.1854523e-07 6.0284102e-07 -1.4797062e-06 -1.2787705e-06 -0.0065723084 0 10335400 -0.006572313 -0.006572313 -7.0996887e-07 5.9262106e-07 -1.4582247e-06 -1.2643029e-06 -0.006572313 0 10335500 -0.0065723176 -0.0065723176 -7.016388e-07 5.8260391e-07 -1.4372166e-06 -1.2503037e-06 -0.0065723176 0 10335600 -0.0065723221 -0.0065723221 -6.9354482e-07 5.7278624e-07 -1.41667e-06 -1.2367507e-06 -0.0065723221 0 10335700 -0.0065723266 -0.0065723266 -6.8567725e-07 5.6316474e-07 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-1.2341753e-06 -1.1216853e-06 -0.0065723647 0 10336700 -0.0065723687 -0.0065723687 -6.1762418e-07 4.7701024e-07 -1.2180025e-06 -1.1118803e-06 -0.0065723687 0 10336800 -0.0065723727 -0.0065723727 -6.1172435e-07 4.6932929e-07 -1.2021706e-06 -1.1023317e-06 -0.0065723727 0 10336900 -0.0065723767 -0.0065723767 -6.0596476e-07 4.6180558e-07 -1.1866713e-06 -1.0930286e-06 -0.0065723767 0 10337000 -0.0065723806 -0.0065723806 -6.0034022e-07 4.54436e-07 -1.1714963e-06 -1.0839603e-06 -0.0065723806 0 10337100 -0.0065723845 -0.0065723845 -5.9484574e-07 4.4721755e-07 -1.1566378e-06 -1.075117e-06 -0.0065723845 0 10337200 -0.0065723884 -0.0065723884 -5.8947657e-07 4.4014722e-07 -1.1420879e-06 -1.066489e-06 -0.0065723884 0 10337300 -0.0065723922 -0.0065723922 -5.8422817e-07 4.3322207e-07 -1.1278391e-06 -1.0580674e-06 -0.0065723922 0 10337400 -0.006572396 -0.006572396 -5.7909621e-07 4.2643917e-07 -1.1138842e-06 -1.0498436e-06 -0.006572396 0 10337500 -0.0065723998 -0.0065723998 -5.7407655e-07 4.1979565e-07 -1.100216e-06 -1.0418093e-06 -0.0065723998 0 10337600 -0.0065724036 -0.0065724036 -5.6916522e-07 4.1328867e-07 -1.0868274e-06 -1.0339569e-06 -0.0065724036 0 10337700 -0.0065724073 -0.0065724073 -5.6435844e-07 4.0691543e-07 -1.0737118e-06 -1.026279e-06 -0.0065724073 0 10337800 -0.006572411 -0.006572411 -5.5965258e-07 4.0067319e-07 -1.0608625e-06 -1.0187684e-06 -0.006572411 0 10337900 -0.0065724146 -0.0065724146 -5.5504419e-07 3.9455925e-07 -1.0482731e-06 -1.0114187e-06 -0.0065724146 0 10338000 -0.0065724183 -0.0065724183 -5.5052994e-07 3.8857093e-07 -1.0359374e-06 -1.0042234e-06 -0.0065724183 0 10338100 -0.0065724219 -0.0065724219 -5.4610666e-07 3.8270561e-07 -1.0238492e-06 -9.9717637e-07 -0.0065724219 0 10338200 -0.0065724255 -0.0065724255 -5.4177131e-07 3.7696071e-07 -1.0120027e-06 -9.90272e-07 -0.0065724255 0 10338300 -0.006572429 -0.006572429 -5.37521e-07 3.7133372e-07 -1.0003919e-06 -9.8350478e-07 -0.006572429 0 10338400 -0.0065724326 -0.0065724326 -5.3335292e-07 3.6582212e-07 -9.890114e-07 -9.7686947e-07 -0.0065724326 0 10338500 -0.0065724361 -0.0065724361 -5.292644e-07 3.6042347e-07 -9.7785556e-07 -9.7036112e-07 -0.0065724361 0 10338600 -0.0065724396 -0.0065724396 -5.252529e-07 3.5513538e-07 -9.6691909e-07 -9.6397501e-07 -0.0065724396 0 10338700 -0.006572443 -0.006572443 -5.2131596e-07 3.4995548e-07 -9.5619675e-07 -9.577066e-07 -0.006572443 0 10338800 -0.0065724464 -0.0065724464 -5.1745122e-07 3.4488146e-07 -9.4568348e-07 -9.5155163e-07 -0.0065724464 0 10338900 -0.0065724499 -0.0065724499 -5.1365643e-07 3.3991105e-07 -9.3537432e-07 -9.4550601e-07 -0.0065724499 0 10339000 -0.0065724533 -0.0065724533 -5.0992943e-07 3.3504199e-07 -9.2526446e-07 -9.3956582e-07 -0.0065724533 0 10339100 -0.0065724566 -0.0065724566 -5.0626814e-07 3.3027213e-07 -9.153492e-07 -9.3372735e-07 -0.0065724566 0 10339200 -0.00657246 -0.00657246 -5.0267057e-07 3.255993e-07 -9.0562395e-07 -9.2798705e-07 -0.00657246 0 10339300 -0.0065724633 -0.0065724633 -4.9913481e-07 3.210214e-07 -8.9608427e-07 -9.2234154e-07 -0.0065724633 0 10339400 -0.0065724666 -0.0065724666 -4.9565901e-07 3.1653638e-07 -8.867258e-07 -9.167876e-07 -0.0065724666 0 10339500 -0.0065724699 -0.0065724699 -4.9224141e-07 3.1214219e-07 -8.775443e-07 -9.1132213e-07 -0.0065724699 0 10339600 -0.0065724732 -0.0065724732 -4.8888032e-07 3.0783688e-07 -8.6853564e-07 -9.0594219e-07 -0.0065724732 0 10339700 -0.0065724764 -0.0065724764 -4.8557411e-07 3.0361848e-07 -8.5969581e-07 -9.0064499e-07 -0.0065724764 0 10339800 -0.0065724796 -0.0065724796 -4.823212e-07 2.994851e-07 -8.5102088e-07 -8.9542783e-07 -0.0065724796 0 10339900 -0.0065724828 -0.0065724828 -4.791201e-07 2.9543488e-07 -8.4250702e-07 -8.9028816e-07 -0.0065724828 0 10340000 -0.006572486 -0.006572486 -4.7596935e-07 2.9146598e-07 -8.341505e-07 -8.8522352e-07 -0.006572486 0 10340100 -0.0065724892 -0.0065724892 -4.7286755e-07 2.8757662e-07 -8.2594771e-07 -8.8023157e-07 -0.0065724892 0 10340200 -0.0065724923 -0.0065724923 -4.6981337e-07 2.8376507e-07 -8.1789509e-07 -8.7531008e-07 -0.0065724923 0 10340300 -0.0065724955 -0.0065724955 -4.6680551e-07 2.8002958e-07 -8.0998919e-07 -8.7045692e-07 -0.0065724955 0 10340400 -0.0065724986 -0.0065724986 -4.6384272e-07 2.7636849e-07 -8.0222664e-07 -8.6567001e-07 -0.0065724986 0 10340500 -0.0065725017 -0.0065725017 -4.6092381e-07 2.7278015e-07 -7.9460417e-07 -8.6094741e-07 -0.0065725017 0 10340600 -0.0065725047 -0.0065725047 -4.5804763e-07 2.6926296e-07 -7.8711859e-07 -8.5628726e-07 -0.0065725047 0 10340700 -0.0065725078 -0.0065725078 -4.5521305e-07 2.6581535e-07 -7.7976676e-07 -8.5168773e-07 -0.0065725078 0 10340800 -0.0065725108 -0.0065725108 -4.52419e-07 2.6243578e-07 -7.7254566e-07 -8.4714713e-07 -0.0065725108 0 10340900 -0.0065725139 -0.0065725139 -4.4966446e-07 2.5912273e-07 -7.6545231e-07 -8.426638e-07 -0.0065725139 0 10341000 -0.0065725169 -0.0065725169 -4.4694841e-07 2.5587475e-07 -7.5848382e-07 -8.3823617e-07 -0.0065725169 0 10341100 -0.0065725199 -0.0065725199 -4.4426991e-07 2.5269038e-07 -7.5163739e-07 -8.3386271e-07 -0.0065725199 0 10341200 -0.0065725228 -0.0065725228 -4.41628e-07 2.4956822e-07 -7.4491025e-07 -8.2954198e-07 -0.0065725228 0 10341300 -0.0065725258 -0.0065725258 -4.3902181e-07 2.465069e-07 -7.3829973e-07 -8.2527259e-07 -0.0065725258 0 10341400 -0.0065725288 -0.0065725288 -4.3645045e-07 2.4350505e-07 -7.3180321e-07 -8.210532e-07 -0.0065725288 0 10341500 -0.0065725317 -0.0065725317 -4.3391312e-07 2.4056136e-07 -7.2541816e-07 -8.1688254e-07 -0.0065725317 0 10341600 -0.0065725346 -0.0065725346 -4.3140896e-07 2.3767456e-07 -7.1914208e-07 -8.1275936e-07 -0.0065725346 0 10341700 -0.0065725375 -0.0065725375 -4.2893723e-07 2.3484336e-07 -7.1297255e-07 -8.086825e-07 -0.0065725375 0 10341800 -0.0065725404 -0.0065725404 -4.2649715e-07 2.3206656e-07 -7.069072e-07 -8.046508e-07 -0.0065725404 0 10341900 -0.0065725432 -0.0065725432 -4.24088e-07 2.2934293e-07 -7.0094374e-07 -8.0066319e-07 -0.0065725432 0 10342000 -0.0065725461 -0.0065725461 -4.2170907e-07 2.266713e-07 -6.950799e-07 -7.9671861e-07 -0.0065725461 0 10342100 -0.0065725489 -0.0065725489 -4.1935968e-07 2.2405053e-07 -6.8931351e-07 -7.9281606e-07 -0.0065725489 0 10342200 -0.0065725518 -0.0065725518 -4.1703916e-07 2.2147948e-07 -6.836424e-07 -7.8895455e-07 -0.0065725518 0 10342300 -0.0065725546 -0.0065725546 -4.1474688e-07 2.1895705e-07 -6.7806452e-07 -7.8513316e-07 -0.0065725546 0 10342400 -0.0065725574 -0.0065725574 -4.124822e-07 2.164822e-07 -6.725778e-07 -7.81351e-07 -0.0065725574 0 10342500 -0.0065725602 -0.0065725602 -4.1024455e-07 2.1405382e-07 -6.6718028e-07 -7.7760719e-07 -0.0065725602 0 10342600 -0.0065725629 -0.0065725629 -4.0803333e-07 2.1167094e-07 -6.6187002e-07 -7.739009e-07 -0.0065725629 0 10342700 -0.0065725657 -0.0065725657 -4.0584797e-07 2.0933252e-07 -6.5664511e-07 -7.7023132e-07 -0.0065725657 0 10342800 -0.0065725684 -0.0065725684 -4.0368793e-07 2.0703761e-07 -6.5150372e-07 -7.6659769e-07 -0.0065725684 0 10342900 -0.0065725711 -0.0065725711 -4.015527e-07 2.0478522e-07 -6.4644406e-07 -7.6299925e-07 -0.0065725711 0 10343000 -0.0065725739 -0.0065725739 -3.9944173e-07 2.0257444e-07 -6.4146435e-07 -7.5943529e-07 -0.0065725739 0 10343100 -0.0065725766 -0.0065725766 -3.9735454e-07 2.0040436e-07 -6.365629e-07 -7.5590508e-07 -0.0065725766 0 10343200 -0.0065725793 -0.0065725793 -3.9529066e-07 1.9827405e-07 -6.3173803e-07 -7.5240799e-07 -0.0065725793 0 10343300 -0.0065725819 -0.0065725819 -3.932496e-07 1.9618267e-07 -6.2698812e-07 -7.4894336e-07 -0.0065725819 0 10343307 -0.0065725821 -0.0065725821 -3.9310757e-07 1.9603771e-07 -6.2665839e-07 -7.4870204e-07 -0.0065725821 0 Loop time of 43.9997 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065721996109 -0.00657258209165 -0.00657258211834 Force two-norm initial, final = 2.29808e-05 5.16633e-06 Force max component initial, final = 1.59428e-05 1.0158e-06 Final line search alpha, max atom move = 1 1.0158e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.709 | 39.709 | 39.709 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0364 | 1.0364 | 1.0364 | 0.0 | 2.36 Output | 0.023961 | 0.023961 | 0.023961 | 0.0 | 0.05 Modify | 0.072107 | 0.072107 | 0.072107 | 0.0 | 0.16 Other | | 3.158 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343307 -0.0065727191 -0.0065727191 -0.00018971349 -0.0044908404 0.0048812351 -0.00095953518 -0.0065727191 0 10343400 -0.0065727245 -0.0065727245 -4.1536069e-07 -1.9500044e-05 1.9570574e-05 -1.3166112e-06 -0.0065727245 0 10343500 -0.0065727273 -0.0065727273 -4.2424443e-07 -1.6675495e-07 -3.1694339e-07 -7.8903494e-07 -0.0065727273 0 10343600 -0.0065727301 -0.0065727301 -4.2150518e-07 -1.1159175e-07 -3.6802581e-07 -7.8489799e-07 -0.0065727301 0 10343700 -0.006572733 -0.006572733 -4.1878013e-07 -1.1096631e-07 -3.6463868e-07 -7.807354e-07 -0.006572733 0 10343800 -0.0065727358 -0.0065727358 -4.161024e-07 -1.104991e-07 -3.6116992e-07 -7.7663817e-07 -0.0065727358 0 10343900 -0.0065727386 -0.0065727386 -4.1347053e-07 -1.1003781e-07 -3.57769e-07 -7.7260479e-07 -0.0065727386 0 10344000 -0.0065727413 -0.0065727413 -4.1088308e-07 -1.0958181e-07 -3.5443459e-07 -7.6863283e-07 -0.0065727413 0 10344100 -0.0065727441 -0.0065727441 -4.0833859e-07 -1.0913085e-07 -3.5116495e-07 -7.6471997e-07 -0.0065727441 0 10344200 -0.0065727468 -0.0065727468 -4.0583577e-07 -1.086848e-07 -3.4795843e-07 -7.6086407e-07 -0.0065727468 0 10344300 -0.0065727495 -0.0065727495 -4.0337327e-07 -1.082434e-07 -3.4481341e-07 -7.5706298e-07 -0.0065727495 0 10344400 -0.0065727523 -0.0065727523 -4.0094989e-07 -1.0780652e-07 -3.4172834e-07 -7.533148e-07 -0.0065727523 0 10344500 -0.0065727549 -0.0065727549 -3.9856444e-07 -1.0737399e-07 -3.3870169e-07 -7.4961764e-07 -0.0065727549 0 10344600 -0.0065727576 -0.0065727576 -3.9621576e-07 -1.0694563e-07 -3.3573197e-07 -7.459697e-07 -0.0065727576 0 10344700 -0.0065727603 -0.0065727603 -3.9390279e-07 -1.0652131e-07 -3.3281775e-07 -7.4236931e-07 -0.0065727603 0 10344800 -0.006572763 -0.006572763 -3.9162448e-07 -1.061009e-07 -3.2995765e-07 -7.3881488e-07 -0.006572763 0 10344900 -0.0065727656 -0.0065727656 -3.8937981e-07 -1.0568425e-07 -3.271503e-07 -7.3530488e-07 -0.0065727656 0 10345000 -0.0065727682 -0.0065727682 -3.8716783e-07 -1.0527125e-07 -3.2439439e-07 -7.3183785e-07 -0.0065727682 0 10345100 -0.0065727708 -0.0065727708 -3.8498762e-07 -1.0486178e-07 -3.2168866e-07 -7.2841244e-07 -0.0065727708 0 10345200 -0.0065727734 -0.0065727734 -3.8283829e-07 -1.0445571e-07 -3.1903184e-07 -7.2502731e-07 -0.0065727734 0 10345300 -0.006572776 -0.006572776 -3.8071899e-07 -1.0405298e-07 -3.1642275e-07 -7.2168123e-07 -0.006572776 0 10345400 -0.0065727786 -0.0065727786 -3.786289e-07 -1.0365346e-07 -3.1386021e-07 -7.1837302e-07 -0.0065727786 0 10345500 -0.0065728391 -0.0065728391 -5.1530639e-06 -1.0394682e-05 -1.023267e-05 5.1681598e-06 -0.0065728391 0 10345600 -0.0065728416 -0.0065728416 -3.7590034e-07 -1.0690069e-07 -3.1440184e-07 -7.0639849e-07 -0.0065728416 0 10345700 -0.0065728442 -0.0065728442 -3.7386156e-07 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-5.7244382e-07 -0.0065730223 0 10351100 -0.0065730244 -0.0065730244 -2.9248849e-07 -8.5462174e-08 -2.2165836e-07 -5.7034493e-07 -0.0065730244 0 10351200 -0.0065730264 -0.0065730264 -2.9131429e-07 -8.5172605e-08 -2.2051122e-07 -5.6825903e-07 -0.0065730264 0 10351300 -0.0065730284 -0.0065730284 -2.9014947e-07 -8.488449e-08 -2.1937797e-07 -5.6618594e-07 -0.0065730284 0 10351400 -0.0065730304 -0.0065730304 -2.8899393e-07 -8.4597842e-08 -2.1825837e-07 -5.6412556e-07 -0.0065730304 0 10351500 -0.0065730324 -0.0065730324 -2.878475e-07 -8.4312639e-08 -2.1715213e-07 -5.6207774e-07 -0.0065730324 0 10351600 -0.0065730344 -0.0065730344 -2.8671006e-07 -8.4028875e-08 -2.1605899e-07 -5.6004233e-07 -0.0065730344 0 10351700 -0.0065730364 -0.0065730364 -2.855815e-07 -8.3746561e-08 -2.1497871e-07 -5.5801923e-07 -0.0065730364 0 10351800 -0.0065730384 -0.0065730384 -2.8446165e-07 -8.3465634e-08 -2.1391102e-07 -5.5600828e-07 -0.0065730384 0 10351900 -0.0065730403 -0.0065730403 -2.833504e-07 -8.3186126e-08 -2.1285568e-07 -5.5400938e-07 -0.0065730403 0 10352000 -0.0065730423 -0.0065730423 -2.8224763e-07 -8.2908022e-08 -2.1181247e-07 -5.5202238e-07 -0.0065730423 0 10352100 -0.0065730443 -0.0065730443 -2.8115323e-07 -8.2631313e-08 -2.1078116e-07 -5.5004721e-07 -0.0065730443 0 10352200 -0.0065730462 -0.0065730462 -2.8006706e-07 -8.2355977e-08 -2.097615e-07 -5.480837e-07 -0.0065730462 0 10352300 -0.0065730482 -0.0065730482 -2.7898902e-07 -8.2082026e-08 -2.0875329e-07 -5.4613175e-07 -0.0065730482 0 10352400 -0.0065730501 -0.0065730501 -2.7791901e-07 -8.1809429e-08 -2.0775631e-07 -5.4419127e-07 -0.0065730501 0 10352500 -0.006573052 -0.006573052 -2.7685689e-07 -8.1538192e-08 -2.0677035e-07 -5.4226213e-07 -0.006573052 0 10352600 -0.006573054 -0.006573054 -2.7580258e-07 -8.1268303e-08 -2.0579521e-07 -5.4034422e-07 -0.006573054 0 10352700 -0.0065730559 -0.0065730559 -2.7475596e-07 -8.0999755e-08 -2.0483068e-07 -5.3843745e-07 -0.0065730559 0 10352800 -0.0065730578 -0.0065730578 -2.7371694e-07 -8.0732537e-08 -2.0387657e-07 -5.3654171e-07 -0.0065730578 0 10352900 -0.0065730597 -0.0065730597 -2.7268541e-07 -8.046664e-08 -2.029327e-07 -5.3465688e-07 -0.0065730597 0 10353000 -0.0065730616 -0.0065730616 -2.7166126e-07 -8.0202054e-08 -2.0199886e-07 -5.3278287e-07 -0.0065730616 0 10353100 -0.0065730635 -0.0065730635 -2.7064442e-07 -7.9938774e-08 -2.0107488e-07 -5.309196e-07 -0.0065730635 0 10353200 -0.0065730653 -0.0065730653 -2.6963478e-07 -7.96768e-08 -2.001606e-07 -5.2906695e-07 -0.0065730653 0 10353300 -0.0065730672 -0.0065730672 -2.6863226e-07 -7.9416106e-08 -1.9925582e-07 -5.2722484e-07 -0.0065730672 0 10353307 -0.0065730673 -0.0065730673 -2.6856234e-07 -7.9397903e-08 -1.9919284e-07 -5.2709628e-07 -0.0065730673 0 Loop time of 43.911 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657271908319 -0.00657306732747 -0.00657306734618 Force two-norm initial, final = 1.84775e-05 4.32551e-06 Force max component initial, final = 1.28789e-05 8.31761e-07 Final line search alpha, max atom move = 1 8.31761e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.801 | 39.801 | 39.801 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92227 | 0.92227 | 0.92227 | 0.0 | 2.10 Output | 0.0034215 | 0.0034215 | 0.0034215 | 0.0 | 0.01 Modify | 0.010853 | 0.010853 | 0.010853 | 0.0 | 0.02 Other | | 3.173 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10353307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353307 -0.0065721083 -0.0065721083 0.0012682857 -0.004977195 0.0052871912 0.0034948609 -0.0065721083 0 10353400 -0.0065721137 -0.0065721137 -2.0098368e-07 -2.2392469e-05 2.0677202e-05 1.1123163e-06 -0.0065721137 0 10353500 -0.0065721156 -0.0065721156 -2.1212796e-07 1.1716786e-07 -1.1614201e-07 -6.3740973e-07 -0.0065721156 0 10353600 -0.0065721175 -0.0065721175 -2.107732e-07 1.6829609e-07 -1.7236091e-07 -6.2825478e-07 -0.0065721175 0 10353700 -0.0065721193 -0.0065721193 -2.094762e-07 1.5871254e-07 -1.6806928e-07 -6.1907186e-07 -0.0065721193 0 10353800 -0.0065721212 -0.0065721212 -2.0825978e-07 1.4924224e-07 -1.6375305e-07 -6.1026854e-07 -0.0065721212 0 10353900 -0.006572123 -0.006572123 -2.0711817e-07 1.4004762e-07 -1.5957818e-07 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-3.2126762e-08 -3.443052e-07 -0.0065722494 0 10362900 -0.0065722506 -0.0065722506 -1.6995228e-07 -1.3494785e-07 -3.1769827e-08 -3.4313916e-07 -0.0065722506 0 10363000 -0.0065722518 -0.0065722518 -1.6959258e-07 -1.35373e-07 -3.1420673e-08 -3.4198406e-07 -0.0065722518 0 10363100 -0.006572253 -0.006572253 -1.6923252e-07 -1.3577886e-07 -3.1079097e-08 -3.4083961e-07 -0.006572253 0 10363200 -0.0065722542 -0.0065722542 -1.6887215e-07 -1.3616597e-07 -3.0744894e-08 -3.3970558e-07 -0.0065722542 0 10363300 -0.0065722554 -0.0065722554 -1.6851149e-07 -1.3653488e-07 -3.0417866e-08 -3.3858172e-07 -0.0065722554 0 10363307 -0.0065722555 -0.0065722555 -1.6848624e-07 -1.3656004e-07 -3.0395238e-08 -3.3850343e-07 -0.0065722555 0 Loop time of 43.9285 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657210825964 -0.00657225545521 -0.00657225546714 Force two-norm initial, final = 2.17111e-05 3.4544e-06 Force max component initial, final = 1.39493e-05 6.37939e-07 Final line search alpha, max atom move = 1 6.37939e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0003 | 1.0003 | 1.0003 | 0.0 | 2.28 Output | 0.0034287 | 0.0034287 | 0.0034287 | 0.0 | 0.01 Modify | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.07 Other | | 3.21 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10363307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10363307 -0.0065706046 -0.0065706046 0.0021803128 -0.0056586846 0.0055010577 0.0066985651 -0.0065706046 0 10363400 -0.0065706125 -0.0065706125 -1.2326321e-07 -2.3532814e-05 2.0910222e-05 2.2528016e-06 -0.0065706125 0 10363500 -0.0065706148 -0.0065706148 -1.3031206e-07 1.6223765e-06 -9.6239877e-07 -1.0509139e-06 -0.0065706148 0 10363600 -0.0065706172 -0.0065706172 -1.2528122e-07 1.6390549e-06 -9.9827375e-07 -1.0166248e-06 -0.0065706172 0 10363700 -0.0065706194 -0.0065706194 -1.2064501e-07 1.5903602e-06 -9.6848809e-07 -9.8380711e-07 -0.0065706194 0 10363800 -0.0065706215 -0.0065706215 -1.1639428e-07 1.5429145e-06 -9.395142e-07 -9.525831e-07 -0.0065706215 0 10363900 -0.0065706236 -0.0065706236 -1.1250171e-07 1.4968615e-06 -9.1150548e-07 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-0.0065707191 0 10372900 -0.0065707199 -0.0065707199 -9.2138309e-08 3.5667487e-08 -7.3202789e-08 -2.3887962e-07 -0.0065707199 0 10373000 -0.0065707206 -0.0065707206 -9.2206399e-08 3.1922651e-08 -7.1107167e-08 -2.3743468e-07 -0.0065707206 0 10373100 -0.0065707214 -0.0065707214 -9.2269734e-08 2.8270963e-08 -6.9061931e-08 -2.3601824e-07 -0.0065707214 0 10373200 -0.0065707221 -0.0065707221 -9.23284e-08 2.4709928e-08 -6.7065723e-08 -2.3462941e-07 -0.0065707221 0 10373300 -0.0065707229 -0.0065707229 -9.2382495e-08 2.1237117e-08 -6.5117217e-08 -2.3326739e-07 -0.0065707229 0 10373307 -0.0065707229 -0.0065707229 -9.2386117e-08 2.0997262e-08 -6.498258e-08 -2.3317303e-07 -0.0065707229 0 Loop time of 43.8896 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657060455618 -0.00657072289778 -0.00657072290523 Force two-norm initial, final = 2.77746e-05 2.7298e-06 Force max component initial, final = 1.7674e-05 5.20268e-07 Final line search alpha, max atom move = 1 5.20268e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.118 | 39.118 | 39.118 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0862 | 1.0862 | 1.0862 | 0.0 | 2.47 Output | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 0.01 Modify | 0.03119 | 0.03119 | 0.03119 | 0.0 | 0.07 Other | | 3.651 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10373307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10373307 -0.0065690049 -0.0065690049 0.0022386559 -0.0058245926 0.004741551 0.0077990093 -0.0065690049 0 10373400 -0.0065690139 -0.0065690139 -4.4451111e-08 -2.0532917e-05 1.8135785e-05 2.263779e-06 -0.0065690139 0 10373500 -0.0065690169 -0.0065690169 -4.4773299e-08 3.5134969e-06 -2.0679567e-06 -1.5798601e-06 -0.0065690169 0 10373600 -0.0065690198 -0.0065690198 -3.7799008e-08 3.4752254e-06 -2.0682677e-06 -1.5203548e-06 -0.0065690198 0 10373700 -0.0065690226 -0.0065690226 -3.1481018e-08 3.3767897e-06 -2.0071866e-06 -1.4640462e-06 -0.0065690226 0 10373800 -0.0065690253 -0.0065690253 -2.5772526e-08 3.2812007e-06 -1.9480123e-06 -1.410506e-06 -0.0065690253 0 10373900 -0.0065690279 -0.0065690279 -2.0627893e-08 3.1885376e-06 -1.890848e-06 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-3.6865584e-08 2.9445692e-07 -1.9584825e-07 -2.0920542e-07 -0.0065691145 0 10383000 -0.006569115 -0.006569115 -3.7253463e-08 2.8684247e-07 -1.9156573e-07 -2.0703713e-07 -0.006569115 0 10383100 -0.0065691155 -0.0065691155 -3.7631976e-08 2.7940538e-07 -1.873828e-07 -2.0491851e-07 -0.0065691155 0 10383200 -0.006569116 -0.006569116 -3.8001287e-08 2.7214091e-07 -1.8329675e-07 -2.0284803e-07 -0.006569116 0 10383300 -0.0065691165 -0.0065691165 -3.83616e-08 2.6504442e-07 -1.7930495e-07 -2.0082427e-07 -0.0065691165 0 10383307 -0.0065691166 -0.0065691166 -3.8386488e-08 2.6455384e-07 -1.7902899e-07 -2.0068431e-07 -0.0065691166 0 Loop time of 44.0548 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656900494937 -0.00656911655545 -0.00656911656049 Force two-norm initial, final = 2.91468e-05 2.24402e-06 Force max component initial, final = 2.058e-05 4.14497e-07 Final line search alpha, max atom move = 1 4.14497e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.724 | 39.724 | 39.724 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1182 | 1.1182 | 1.1182 | 0.0 | 2.54 Output | 0.040286 | 0.040286 | 0.040286 | 0.0 | 0.09 Modify | 0.03121 | 0.03121 | 0.03121 | 0.0 | 0.07 Other | | 3.141 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10383307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10383307 -0.0065672014 -0.0065672014 0.0025487157 -0.0048063777 0.004179941 0.0082725837 -0.0065672014 0 10383400 -0.0065672099 -0.0065672099 6.749468e-08 -1.5460237e-05 1.3778254e-05 1.8844669e-06 -0.0065672099 0 10383500 -0.0065672132 -0.0065672132 7.0393648e-08 5.0736334e-06 -2.918906e-06 -1.9435464e-06 -0.0065672132 0 10383600 -0.0065672164 -0.0065672164 7.6049199e-08 4.9833791e-06 -2.8856864e-06 -1.8695451e-06 -0.0065672164 0 10383700 -0.0065672194 -0.0065672194 8.0999286e-08 4.844146e-06 -2.8014997e-06 -1.7996484e-06 -0.0065672194 0 10383800 -0.0065672223 -0.0065672223 8.5313984e-08 4.7091539e-06 -2.7200606e-06 -1.7331513e-06 -0.0065672223 0 10383900 -0.0065672251 -0.0065672251 8.9044788e-08 4.578404e-06 -2.6414127e-06 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-7.1288473e-07 -0.0065672696 0 10386700 -0.0065672706 -0.0065672706 8.1291265e-08 2.1710462e-06 -1.232912e-06 -6.9426045e-07 -0.0065672706 0 10386800 -0.0065672716 -0.0065672716 7.9533614e-08 2.1171142e-06 -1.2021773e-06 -6.7633611e-07 -0.0065672716 0 10386900 -0.0065672725 -0.0065672725 7.7764762e-08 2.064731e-06 -1.1723572e-06 -6.5907947e-07 -0.0065672725 0 10387000 -0.0065672734 -0.0065672734 7.5988778e-08 2.0138471e-06 -1.1434207e-06 -6.4246006e-07 -0.0065672734 0 10387100 -0.0065672743 -0.0065672743 7.4209383e-08 1.964415e-06 -1.1153378e-06 -6.2644897e-07 -0.0065672743 0 10387119 -0.0065672745 -0.0065672745 7.3888993e-08 1.9556678e-06 -1.1103714e-06 -6.2362945e-07 -0.0065672745 0 Loop time of 16.7037 on 1 procs for 3812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656720143578 -0.00656727449449 -0.00656727449449 Force two-norm initial, final = 2.82068e-05 2.97261e-06 Force max component initial, final = 2.18325e-05 7.22586e-07 Final line search alpha, max atom move = 0.5 3.61293e-07 Iterations, force evaluations = 3812 3813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29511 | 0.29511 | 0.29511 | 0.0 | 1.77 Output | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Modify | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.15 Other | | 1.288 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10387119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10387119 -0.0065653021 -0.0065653021 0.0026784451 -0.003715522 0.0035491647 0.0082016926 -0.0065653021 0 10387200 -0.0065653105 -0.0065653105 1.2999616e-07 -2.7416609e-05 2.1003989e-05 6.8026079e-06 -0.0065653105 0 10387300 -0.0065653154 -0.0065653154 1.2102397e-07 7.5035403e-06 -4.2476367e-06 -2.8928316e-06 -0.0065653154 0 10387400 -0.0065653201 -0.0065653201 1.295829e-07 7.3788311e-06 -4.2073478e-06 -2.7827346e-06 -0.0065653201 0 10387500 -0.0065653245 -0.0065653245 1.3707877e-07 7.1740673e-06 -4.0848891e-06 -2.6779419e-06 -0.0065653245 0 10387600 -0.0065653288 -0.0065653288 1.4364059e-07 6.9756898e-06 -3.966504e-06 -2.578264e-06 -0.0065653288 0 10387700 -0.0065653328 -0.0065653328 1.4934468e-07 6.7837068e-06 -3.8522732e-06 -2.4833996e-06 -0.0065653328 0 10387800 -0.0065653367 -0.0065653367 1.5426154e-07 6.5978908e-06 -3.7420282e-06 -2.393078e-06 -0.0065653367 0 10387900 -0.0065653404 -0.0065653404 1.5845643e-07 6.4180223e-06 -3.6356074e-06 -2.3070456e-06 -0.0065653404 0 10388000 -0.0065653439 -0.0065653439 1.6198973e-07 6.2438905e-06 -3.5328571e-06 -2.2250642e-06 -0.0065653439 0 10388100 -0.0065653473 -0.0065653473 1.6491732e-07 6.0752926e-06 -3.4336304e-06 -2.1469102e-06 -0.0065653473 0 10388200 -0.0065653505 -0.0065653505 1.6729088e-07 5.9120337e-06 -3.3377872e-06 -2.0723739e-06 -0.0065653505 0 10388300 -0.0065653536 -0.0065653536 1.6915818e-07 5.7539264e-06 -3.245194e-06 -2.0012579e-06 -0.0065653536 0 10388400 -0.0065653566 -0.0065653566 1.7056342e-07 5.6007904e-06 -3.155723e-06 -1.9333772e-06 -0.0065653566 0 10388500 -0.0065653595 -0.0065653595 1.7154746e-07 5.4524524e-06 -3.0692524e-06 -1.8685577e-06 -0.0065653595 0 10388600 -0.0065653622 -0.0065653622 1.7214805e-07 5.3087455e-06 -2.9856657e-06 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-0.0065654247 0 10393200 -0.0065654254 -0.0065654254 8.4254184e-08 1.7856681e-06 -9.9014324e-07 -5.4276228e-07 -0.0065654254 0 10393300 -0.0065654261 -0.0065654261 8.2403363e-08 1.7489312e-06 -9.6982749e-07 -5.3189366e-07 -0.0065654261 0 10393400 -0.0065654268 -0.0065654268 8.0585703e-08 1.7131486e-06 -9.5004754e-07 -5.2134396e-07 -0.0065654268 0 10393500 -0.0065654275 -0.0065654275 7.8801096e-08 1.6782914e-06 -9.3078677e-07 -5.1110133e-07 -0.0065654275 0 10393600 -0.0065654282 -0.0065654282 7.7049387e-08 1.6443318e-06 -9.1202912e-07 -5.0115451e-07 -0.0065654282 0 10393700 -0.0065654289 -0.0065654289 7.5330358e-08 1.6112429e-06 -8.9375915e-07 -4.9149267e-07 -0.0065654289 0 10393800 -0.0065654295 -0.0065654295 7.3643774e-08 1.5789987e-06 -8.7596187e-07 -4.8210551e-07 -0.0065654295 0 10393900 -0.0065654302 -0.0065654302 7.1989349e-08 1.5475741e-06 -8.5862287e-07 -4.7298314e-07 -0.0065654302 0 10394000 -0.0065654308 -0.0065654308 7.0366772e-08 1.5169446e-06 -8.417282e-07 -4.6411609e-07 -0.0065654308 0 10394100 -0.0065654314 -0.0065654314 6.8775709e-08 1.4870868e-06 -8.2526437e-07 -4.5549532e-07 -0.0065654314 0 10394200 -0.006565432 -0.006565432 6.7215774e-08 1.4579779e-06 -8.0921841e-07 -4.4711218e-07 -0.006565432 0 10394300 -0.0065654326 -0.0065654326 6.5686604e-08 1.4295958e-06 -7.935777e-07 -4.3895833e-07 -0.0065654326 0 10394400 -0.0065654332 -0.0065654332 6.4187782e-08 1.4019193e-06 -7.7833011e-07 -4.3102582e-07 -0.0065654332 0 10394500 -0.0065654338 -0.0065654338 6.2718879e-08 1.3749276e-06 -7.6346391e-07 -4.2330705e-07 -0.0065654338 0 10394600 -0.0065654344 -0.0065654344 6.1279472e-08 1.3486008e-06 -7.4896773e-07 -4.1579468e-07 -0.0065654344 0 10394700 -0.006565435 -0.006565435 5.9869104e-08 1.3229197e-06 -7.3483063e-07 -4.0848172e-07 -0.006565435 0 10394800 -0.0065654355 -0.0065654355 5.8487311e-08 1.2978653e-06 -7.2104198e-07 -4.0136143e-07 -0.0065654355 0 10394900 -0.0065654361 -0.0065654361 5.713364e-08 1.2734198e-06 -7.0759151e-07 -3.9442736e-07 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-0.0065654407 0 10395900 -0.0065654412 -0.0065654412 4.5037659e-08 1.0588514e-06 -5.896589e-07 -3.3407955e-07 -0.0065654412 0 10396000 -0.0065654417 -0.0065654417 4.396153e-08 1.0400592e-06 -5.7934045e-07 -3.2883412e-07 -0.0065654417 0 10396100 -0.0065654421 -0.0065654421 4.2907764e-08 1.0216983e-06 -5.6926035e-07 -3.2371464e-07 -0.0065654421 0 10396200 -0.0065654426 -0.0065654426 4.187589e-08 1.0037568e-06 -5.5941193e-07 -3.1871723e-07 -0.0065654426 0 10396300 -0.006565443 -0.006565443 4.0865465e-08 9.8622322e-07 -5.4978869e-07 -3.1383813e-07 -0.006565443 0 10396400 -0.0065654435 -0.0065654435 3.9876009e-08 9.6908623e-07 -5.403844e-07 -3.090738e-07 -0.0065654435 0 10396500 -0.0065654439 -0.0065654439 3.8907092e-08 9.5233499e-07 -5.3119296e-07 -3.0442075e-07 -0.0065654439 0 10396600 -0.0065654444 -0.0065654444 3.7958277e-08 9.3595895e-07 -5.2220849e-07 -2.9987563e-07 -0.0065654444 0 10396700 -0.0065654448 -0.0065654448 3.7029117e-08 9.1994793e-07 -5.134253e-07 -2.9543528e-07 -0.0065654448 0 10396800 -0.0065654453 -0.0065654453 3.6119183e-08 9.0429196e-07 -5.0483786e-07 -2.9109655e-07 -0.0065654453 0 10396900 -0.0065654457 -0.0065654457 3.5228067e-08 8.8898148e-07 -4.9644082e-07 -2.8685646e-07 -0.0065654457 0 10397000 -0.0065654461 -0.0065654461 3.4355334e-08 8.7400716e-07 -4.8822902e-07 -2.8271215e-07 -0.0065654461 0 10397100 -0.0065654465 -0.0065654465 3.3500583e-08 8.5935998e-07 -4.8019741e-07 -2.7866081e-07 -0.0065654465 0 10397119 -0.0065654466 -0.0065654466 3.334018e-08 8.5661327e-07 -4.7869137e-07 -2.7790135e-07 -0.0065654466 0 Loop time of 43.991 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656530206282 -0.00656544659174 -0.00656544659588 Force two-norm initial, final = 2.65688e-05 2.03363e-06 Force max component initial, final = 2.16487e-05 3.20653e-07 Final line search alpha, max atom move = 1 3.20653e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1821 | 1.1821 | 1.1821 | 0.0 | 2.69 Output | 0.04428 | 0.04428 | 0.04428 | 0.0 | 0.10 Modify | 0.031251 | 0.031251 | 0.031251 | 0.0 | 0.07 Other | | 3.171 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10397119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10397119 -0.0065638862 -0.0065638862 0.0021442232 -0.0027464809 0.0026283098 0.0065508408 -0.0065638862 0 10397200 -0.0065638908 -0.0065638908 2.6914259e-07 -2.0421884e-05 1.5268307e-05 5.9610048e-06 -0.0065638908 0 10397300 -0.0065638932 -0.0065638932 2.569053e-07 5.5243666e-06 -2.9999548e-06 -1.7536959e-06 -0.0065638932 0 10397400 -0.0065638955 -0.0065638955 2.5482e-07 5.4394536e-06 -2.9796508e-06 -1.6953429e-06 -0.0065638955 0 10397500 -0.0065638976 -0.0065638976 2.5244364e-07 5.2953456e-06 -2.8984809e-06 -1.6395338e-06 -0.0065638976 0 10397600 -0.0065638997 -0.0065638997 2.4985462e-07 5.1555987e-06 -2.8198303e-06 -1.5862046e-06 -0.0065638997 0 10397700 -0.0065639017 -0.0065639017 2.4707849e-07 5.0202359e-06 -2.743786e-06 -1.5352145e-06 -0.0065639017 0 10397800 -0.0065639036 -0.0065639036 2.441385e-07 4.8891059e-06 -2.6702496e-06 -1.4864408e-06 -0.0065639036 0 10397900 -0.0065639055 -0.0065639055 2.41056e-07 4.7620624e-06 -2.5991265e-06 -1.439768e-06 -0.0065639055 0 10398000 -0.0065639073 -0.0065639073 2.3785051e-07 4.6389647e-06 -2.5303258e-06 -1.3950874e-06 -0.0065639073 0 10398100 -0.006563909 -0.006563909 2.3453992e-07 4.5196773e-06 -2.4637607e-06 -1.3522968e-06 -0.006563909 0 10398200 -0.0065639106 -0.0065639106 2.311406e-07 4.4040695e-06 -2.3993481e-06 -1.3112997e-06 -0.0065639106 0 10398300 -0.0065639122 -0.0065639122 2.2766747e-07 4.2920159e-06 -2.3370082e-06 -1.2720052e-06 -0.0065639122 0 10398400 -0.0065639137 -0.0065639137 2.2413418e-07 4.1833952e-06 -2.2766647e-06 -1.2343279e-06 -0.0065639137 0 10398500 -0.0065639152 -0.0065639152 2.2055316e-07 4.0780908e-06 -2.2182445e-06 -1.1981869e-06 -0.0065639152 0 10398600 -0.0065639166 -0.0065639166 2.1693572e-07 3.9759905e-06 -2.1616772e-06 -1.1635062e-06 -0.0065639166 0 10398700 -0.006563918 -0.006563918 2.1329214e-07 3.876986e-06 -2.1068957e-06 -1.1302139e-06 -0.006563918 0 10398800 -0.0065639193 -0.0065639193 2.0963178e-07 3.7809729e-06 -2.0538355e-06 -1.0982422e-06 -0.0065639193 0 10398900 -0.0065639206 -0.0065639206 2.0596309e-07 3.6878508e-06 -2.0024345e-06 -1.0675271e-06 -0.0065639206 0 10399000 -0.0065639219 -0.0065639219 2.0229374e-07 3.5975227e-06 -1.9526333e-06 -1.0380082e-06 -0.0065639219 0 10399100 -0.0065639231 -0.0065639231 1.9863063e-07 3.5098953e-06 -1.9043751e-06 -1.0096284e-06 -0.0065639231 0 10399200 -0.0065639242 -0.0065639242 1.9498001e-07 3.4248786e-06 -1.8576049e-06 -9.823337e-07 -0.0065639242 0 10399300 -0.0065639254 -0.0065639254 1.9134747e-07 3.3423857e-06 -1.8122702e-06 -9.5607312e-07 -0.0065639254 0 10399400 -0.0065639265 -0.0065639265 1.8773802e-07 3.262333e-06 -1.7683205e-06 -9.3079838e-07 -0.0065639265 0 10399500 -0.0065639275 -0.0065639275 1.8415617e-07 3.1846398e-06 -1.7257074e-06 -9.0646386e-07 -0.0065639275 0 10399600 -0.0065639286 -0.0065639286 1.806059e-07 3.1092282e-06 -1.6843841e-06 -8.8302635e-07 -0.0065639286 0 10399700 -0.0065639296 -0.0065639296 1.7709076e-07 3.0360232e-06 -1.644306e-06 -8.6044496e-07 -0.0065639296 0 10399800 -0.0065639306 -0.0065639306 1.7361387e-07 2.9649524e-06 -1.6054299e-06 -8.3868098e-07 -0.0065639306 0 10399900 -0.0065639315 -0.0065639315 1.7017798e-07 2.8959461e-06 -1.5677144e-06 -8.1769768e-07 -0.0065639315 0 10400000 -0.0065639324 -0.0065639324 1.6678551e-07 2.8289367e-06 -1.5311198e-06 -7.9746033e-07 -0.0065639324 0 10400100 -0.0065639333 -0.0065639333 1.6343852e-07 2.7638593e-06 -1.4956078e-06 -7.7793596e-07 -0.0065639333 0 10400200 -0.0065639342 -0.0065639342 1.6013881e-07 2.7006512e-06 -1.4611415e-06 -7.5909331e-07 -0.0065639342 0 10400300 -0.0065639351 -0.0065639351 1.5688789e-07 2.6392519e-06 -1.4276855e-06 -7.4090271e-07 -0.0065639351 0 10400400 -0.0065639359 -0.0065639359 1.5368705e-07 2.5796029e-06 -1.3952057e-06 -7.2333602e-07 -0.0065639359 0 10400500 -0.0065639367 -0.0065639367 1.5053734e-07 2.5216479e-06 -1.3636693e-06 -7.0636655e-07 -0.0065639367 0 10400600 -0.0065639375 -0.0065639375 1.4743959e-07 2.4653324e-06 -1.3330448e-06 -6.899689e-07 -0.0065639375 0 10400700 -0.0065639383 -0.0065639383 1.4439448e-07 2.410604e-06 -1.3033016e-06 -6.7411897e-07 -0.0065639383 0 10400800 -0.0065639391 -0.0065639391 1.414025e-07 2.3574119e-06 -1.2744106e-06 -6.5879384e-07 -0.0065639391 0 10400900 -0.0065639398 -0.0065639398 1.38464e-07 2.3057072e-06 -1.2463434e-06 -6.4397176e-07 -0.0065639398 0 10401000 -0.0065639405 -0.0065639405 1.3557917e-07 2.2554425e-06 -1.219073e-06 -6.2963198e-07 -0.0065639405 0 10401100 -0.0065639412 -0.0065639412 1.3274809e-07 2.2065723e-06 -1.1925732e-06 -6.1575482e-07 -0.0065639412 0 10401200 -0.0065639419 -0.0065639419 1.2997073e-07 2.1590525e-06 -1.1668188e-06 -6.0232151e-07 -0.0065639419 0 10401300 -0.0065639426 -0.0065639426 1.2724695e-07 2.1128404e-06 -1.1417854e-06 -5.8931421e-07 -0.0065639426 0 10401400 -0.0065639433 -0.0065639433 1.2457649e-07 2.067895e-06 -1.1174496e-06 -5.767159e-07 -0.0065639433 0 10401500 -0.0065639439 -0.0065639439 1.2195907e-07 2.0241765e-06 -1.0937889e-06 -5.645104e-07 -0.0065639439 0 10401600 -0.0065639446 -0.0065639446 1.1939428e-07 1.9816466e-06 -1.0707815e-06 -5.5268226e-07 -0.0065639446 0 10401700 -0.0065639452 -0.0065639452 1.1688168e-07 1.9402681e-06 -1.0484063e-06 -5.4121676e-07 -0.0065639452 0 10401800 -0.0065639458 -0.0065639458 1.1442073e-07 1.9000054e-06 -1.0266433e-06 -5.3009987e-07 -0.0065639458 0 10401900 -0.0065639464 -0.0065639464 1.120109e-07 1.8608237e-06 -1.0054728e-06 -5.193182e-07 -0.0065639464 0 10402000 -0.006563947 -0.006563947 1.0965155e-07 1.8226896e-06 -9.8487595e-07 -5.0885896e-07 -0.006563947 0 10402100 -0.0065639476 -0.0065639476 1.0734203e-07 1.7855708e-06 -9.6483468e-07 -4.9870999e-07 -0.0065639476 0 10402200 -0.0065639482 -0.0065639482 1.0508168e-07 1.749436e-06 -9.4533139e-07 -4.8885958e-07 -0.0065639482 0 10402300 -0.0065639487 -0.0065639487 1.0286975e-07 1.7142551e-06 -9.2634922e-07 -4.7929667e-07 -0.0065639487 0 10402400 -0.0065639493 -0.0065639493 1.0070552e-07 1.6799989e-06 -9.078718e-07 -4.7001057e-07 -0.0065639493 0 10402500 -0.0065639498 -0.0065639498 9.8588228e-08 1.6466392e-06 -8.8988338e-07 -4.6099114e-07 -0.0065639498 0 10402600 -0.0065639503 -0.0065639503 9.6517076e-08 1.6141487e-06 -8.7236876e-07 -4.5222868e-07 -0.0065639503 0 10402700 -0.0065639509 -0.0065639509 9.4491274e-08 1.582501e-06 -8.5531325e-07 -4.4371388e-07 -0.0065639509 0 10402800 -0.0065639514 -0.0065639514 9.2510034e-08 1.5516706e-06 -8.3870265e-07 -4.3543782e-07 -0.0065639514 0 10402900 -0.0065639519 -0.0065639519 9.0572517e-08 1.5216329e-06 -8.2252329e-07 -4.2739202e-07 -0.0065639519 0 10403000 -0.0065639524 -0.0065639524 8.8677918e-08 1.492364e-06 -8.0676191e-07 -4.1956831e-07 -0.0065639524 0 10403100 -0.0065639529 -0.0065639529 8.6825397e-08 1.4638408e-06 -7.9140576e-07 -4.119589e-07 -0.0065639529 0 10403200 -0.0065639534 -0.0065639534 8.501413e-08 1.4360412e-06 -7.7644249e-07 -4.0455631e-07 -0.0065639534 0 10403300 -0.0065639538 -0.0065639538 8.3243301e-08 1.4089434e-06 -7.6186016e-07 -3.9735336e-07 -0.0065639538 0 10403400 -0.0065639543 -0.0065639543 8.1512078e-08 1.3825267e-06 -7.4764726e-07 -3.9034319e-07 -0.0065639543 0 10403500 -0.0065639548 -0.0065639548 7.9819628e-08 1.3567708e-06 -7.3379264e-07 -3.8351922e-07 -0.0065639548 0 10403600 -0.0065639552 -0.0065639552 7.8165141e-08 1.3316561e-06 -7.2028556e-07 -3.7687515e-07 -0.0065639552 0 10403700 -0.0065639557 -0.0065639557 7.6547808e-08 1.3071639e-06 -7.0711561e-07 -3.7040488e-07 -0.0065639557 0 10403800 -0.0065639561 -0.0065639561 7.496683e-08 1.2832758e-06 -6.9427271e-07 -3.6410261e-07 -0.0065639561 0 10403900 -0.0065639565 -0.0065639565 7.3421389e-08 1.2599741e-06 -6.8174717e-07 -3.5796278e-07 -0.0065639565 0 10404000 -0.006563957 -0.006563957 7.1910712e-08 1.2372417e-06 -6.6952957e-07 -3.5198e-07 -0.006563957 0 10404100 -0.0065639574 -0.0065639574 7.0434019e-08 1.215062e-06 -6.5761083e-07 -3.4614914e-07 -0.0065639574 0 10404200 -0.0065639578 -0.0065639578 6.8990542e-08 1.193419e-06 -6.4598216e-07 -3.4046524e-07 -0.0065639578 0 10404300 -0.0065639582 -0.0065639582 6.7579509e-08 1.1722971e-06 -6.3463506e-07 -3.3492356e-07 -0.0065639582 0 10404400 -0.0065639586 -0.0065639586 6.6200192e-08 1.1516814e-06 -6.2356129e-07 -3.2951951e-07 -0.0065639586 0 10404500 -0.006563959 -0.006563959 6.4851851e-08 1.1315572e-06 -6.127529e-07 -3.2424871e-07 -0.006563959 0 10404600 -0.0065639594 -0.0065639594 6.3533749e-08 1.1119104e-06 -6.0220221e-07 -3.1910695e-07 -0.0065639594 0 10404700 -0.0065639598 -0.0065639598 6.2245191e-08 1.0927275e-06 -5.9190177e-07 -3.1409014e-07 -0.0065639598 0 10404800 -0.0065639602 -0.0065639602 6.0985481e-08 1.0739951e-06 -5.8184435e-07 -3.0919436e-07 -0.0065639602 0 10404900 -0.0065639606 -0.0065639606 5.9753917e-08 1.0557006e-06 -5.72023e-07 -3.0441587e-07 -0.0065639606 0 10405000 -0.006563961 -0.006563961 5.8549831e-08 1.0378315e-06 -5.6243097e-07 -2.9975106e-07 -0.006563961 0 10405100 -0.0065639613 -0.0065639613 5.7372572e-08 1.0203758e-06 -5.5306171e-07 -2.9519639e-07 -0.0065639613 0 10405200 -0.0065639617 -0.0065639617 5.6221495e-08 1.0033219e-06 -5.4390891e-07 -2.9074853e-07 -0.0065639617 0 10405300 -0.0065639621 -0.0065639621 5.5095951e-08 9.8665856e-07 -5.3496646e-07 -2.8640425e-07 -0.0065639621 0 10405400 -0.0065639624 -0.0065639624 5.3995337e-08 9.7037481e-07 -5.2622841e-07 -2.8216039e-07 -0.0065639624 0 10405500 -0.0065639628 -0.0065639628 5.2919031e-08 9.5446011e-07 -5.1768903e-07 -2.7801399e-07 -0.0065639628 0 10405600 -0.0065639631 -0.0065639631 5.1866448e-08 9.3890421e-07 -5.0934275e-07 -2.7396211e-07 -0.0065639631 0 10405700 -0.0065639635 -0.0065639635 5.0836997e-08 9.2369719e-07 -5.0118421e-07 -2.7000199e-07 -0.0065639635 0 10405800 -0.0065639638 -0.0065639638 4.983013e-08 9.0882945e-07 -4.9320818e-07 -2.6613088e-07 -0.0065639638 0 10405900 -0.0065639642 -0.0065639642 4.8845265e-08 8.9429165e-07 -4.8540961e-07 -2.6234625e-07 -0.0065639642 0 10406000 -0.0065639645 -0.0065639645 4.7881878e-08 8.8007478e-07 -4.7778361e-07 -2.5864553e-07 -0.0065639645 0 10406100 -0.0065639649 -0.0065639649 4.6939434e-08 8.6617005e-07 -4.7032544e-07 -2.550263e-07 -0.0065639649 0 10406200 -0.0065639652 -0.0065639652 4.601741e-08 8.5256899e-07 -4.6303051e-07 -2.5148626e-07 -0.0065639652 0 10406300 -0.0065639655 -0.0065639655 4.5115304e-08 8.392634e-07 -4.5589437e-07 -2.4802312e-07 -0.0065639655 0 10406400 -0.0065639658 -0.0065639658 4.4232616e-08 8.2624526e-07 -4.4891271e-07 -2.446347e-07 -0.0065639658 0 10406500 -0.0065639662 -0.0065639662 4.3368875e-08 8.1350686e-07 -4.4208134e-07 -2.413189e-07 -0.0065639662 0 10406600 -0.0065639665 -0.0065639665 4.2523602e-08 8.010407e-07 -4.3539622e-07 -2.3807368e-07 -0.0065639665 0 10406700 -0.0065639668 -0.0065639668 4.1696343e-08 7.8883951e-07 -4.288534e-07 -2.3489708e-07 -0.0065639668 0 10406800 -0.0065639671 -0.0065639671 4.0886646e-08 7.7689625e-07 -4.2244911e-07 -2.3178721e-07 -0.0065639671 0 10406900 -0.0065639674 -0.0065639674 4.0094075e-08 7.6520405e-07 -4.1617963e-07 -2.287422e-07 -0.0065639674 0 10407000 -0.0065639677 -0.0065639677 3.9318204e-08 7.5375629e-07 -4.1004139e-07 -2.2576029e-07 -0.0065639677 0 10407100 -0.006563968 -0.006563968 3.8558629e-08 7.4254655e-07 -4.0403092e-07 -2.2283975e-07 -0.006563968 0 10407119 -0.0065639681 -0.0065639681 3.8416105e-08 7.4044308e-07 -4.029031e-07 -2.2229166e-07 -0.0065639681 0 Loop time of 43.973 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065638862313 -0.00656396805727 -0.00656396806026 Force two-norm initial, final = 2.06251e-05 1.72944e-06 Force max component initial, final = 1.72941e-05 2.94535e-07 Final line search alpha, max atom move = 1 2.94535e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.86 | 39.86 | 39.86 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1812 | 1.1812 | 1.1812 | 0.0 | 2.69 Output | 0.0034614 | 0.0034614 | 0.0034614 | 0.0 | 0.01 Modify | 0.031241 | 0.031241 | 0.031241 | 0.0 | 0.07 Other | | 2.897 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10407119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10407119 -0.0065629154 -0.0065629154 0.0014598248 -0.0017818163 0.0017067781 0.0044545127 -0.0065629154 0 10407200 -0.0065629176 -0.0065629176 2.670365e-07 -1.2824318e-05 9.5284774e-06 4.0969504e-06 -0.0065629176 0 10407300 -0.0065629188 -0.0065629188 2.5788166e-07 4.055099e-06 -2.1478138e-06 -1.1336402e-06 -0.0065629188 0 10407400 -0.00656292 -0.00656292 2.5328412e-07 3.9910536e-06 -2.1316219e-06 -1.0995793e-06 -0.00656292 0 10407500 -0.0065629212 -0.0065629212 2.4864774e-07 3.8889594e-06 -2.0761454e-06 -1.0668708e-06 -0.0065629212 0 10407600 -0.0065629223 -0.0065629223 2.4402268e-07 3.7898981e-06 -2.0223265e-06 -1.0355035e-06 -0.0065629223 0 10407700 -0.0065629233 -0.0065629233 2.3941699e-07 3.6938798e-06 -1.9702241e-06 -1.0054047e-06 -0.0065629233 0 10407800 -0.0065629244 -0.0065629244 2.3483776e-07 3.6008018e-06 -1.9197763e-06 -9.7651212e-07 -0.0065629244 0 10407900 -0.0065629254 -0.0065629254 2.3029134e-07 3.5105649e-06 -1.8709238e-06 -9.4876701e-07 -0.0065629254 0 10408000 -0.0065629263 -0.0065629263 2.2578338e-07 3.4230735e-06 -1.8236094e-06 -9.2211395e-07 -0.0065629263 0 10408100 -0.0065629273 -0.0065629273 2.213189e-07 3.3382353e-06 -1.777778e-06 -8.9650058e-07 -0.0065629273 0 10408200 -0.0065629282 -0.0065629282 2.1690232e-07 3.2559616e-06 -1.7333772e-06 -8.7187743e-07 -0.0065629282 0 10408300 -0.006562929 -0.006562929 2.1253755e-07 3.1761665e-06 -1.6903561e-06 -8.4819769e-07 -0.006562929 0 10408400 -0.0065629299 -0.0065629299 2.0822801e-07 3.0987674e-06 -1.6486663e-06 -8.2541715e-07 -0.0065629299 0 10408500 -0.0065629307 -0.0065629307 2.0397663e-07 3.0236847e-06 -1.6082609e-06 -8.0349397e-07 -0.0065629307 0 10408600 -0.0065629315 -0.0065629315 1.9978598e-07 2.9508416e-06 -1.5690951e-06 -7.8238854e-07 -0.0065629315 0 10408700 -0.0065629323 -0.0065629323 1.9565823e-07 2.8801637e-06 -1.5311256e-06 -7.6206341e-07 -0.0065629323 0 10408800 -0.006562933 -0.006562933 1.9159521e-07 2.8115798e-06 -1.4943111e-06 -7.4248308e-07 -0.006562933 0 10408900 -0.0065629338 -0.0065629338 1.8759843e-07 2.7450207e-06 -1.4586115e-06 -7.2361394e-07 -0.0065629338 0 10409000 -0.0065629345 -0.0065629345 1.8366913e-07 2.68042e-06 -1.4239884e-06 -7.0542412e-07 -0.0065629345 0 10409100 -0.0065629352 -0.0065629352 1.7980827e-07 2.6177133e-06 -1.3904051e-06 -6.8788346e-07 -0.0065629352 0 10409200 -0.0065629358 -0.0065629358 1.7601658e-07 2.5568389e-06 -1.3578258e-06 -6.7096332e-07 -0.0065629358 0 10409300 -0.0065629365 -0.0065629365 1.722946e-07 2.4977369e-06 -1.3262165e-06 -6.5463654e-07 -0.0065629365 0 10409400 -0.0065629371 -0.0065629371 1.6864264e-07 2.4403496e-06 -1.2955443e-06 -6.3887733e-07 -0.0065629371 0 10409500 -0.0065629377 -0.0065629377 1.6506084e-07 2.3846212e-06 -1.2657774e-06 -6.2366127e-07 -0.0065629377 0 10409600 -0.0065629383 -0.0065629383 1.6154922e-07 2.3304982e-06 -1.2368855e-06 -6.0896511e-07 -0.0065629383 0 10409700 -0.0065629389 -0.0065629389 1.581076e-07 2.2779286e-06 -1.208839e-06 -5.9476677e-07 -0.0065629389 0 10409800 -0.0065629395 -0.0065629395 1.5473571e-07 2.2268623e-06 -1.1816099e-06 -5.8104533e-07 -0.0065629395 0 10409900 -0.0065629401 -0.0065629401 1.5143316e-07 2.177251e-06 -1.1551707e-06 -5.6778081e-07 -0.0065629401 0 10410000 -0.0065629406 -0.0065629406 1.4819943e-07 2.129048e-06 -1.1294954e-06 -5.549543e-07 -0.0065629406 0 10410100 -0.0065629412 -0.0065629412 1.4503394e-07 2.0822081e-06 -1.1045586e-06 -5.4254775e-07 -0.0065629412 0 10410200 -0.0065629417 -0.0065629417 1.4193602e-07 2.036688e-06 -1.0803359e-06 -5.3054401e-07 -0.0065629417 0 10410300 -0.0065629422 -0.0065629422 1.3890491e-07 1.9924455e-06 -1.056804e-06 -5.1892677e-07 -0.0065629422 0 10410400 -0.0065629427 -0.0065629427 1.3593981e-07 1.9494401e-06 -1.0339402e-06 -5.0768046e-07 -0.0065629427 0 10410500 -0.0065629432 -0.0065629432 1.3303986e-07 1.9076325e-06 -1.0117227e-06 -4.9679029e-07 -0.0065629432 0 10410600 -0.0065629437 -0.0065629437 1.3020414e-07 1.8669849e-06 -9.9013037e-07 -4.8624212e-07 -0.0065629437 0 10410700 -0.0065629442 -0.0065629442 1.2743169e-07 1.8274607e-06 -9.6914309e-07 -4.7602252e-07 -0.0065629442 0 10410800 -0.0065629446 -0.0065629446 1.2472153e-07 1.7890245e-06 -9.4874126e-07 -4.6611866e-07 -0.0065629446 0 10410900 -0.0065629451 -0.0065629451 1.2207264e-07 1.7516422e-06 -9.2890602e-07 -4.5651831e-07 -0.0065629451 0 10411000 -0.0065629456 -0.0065629456 1.1948396e-07 1.7152809e-06 -9.0961919e-07 -4.472098e-07 -0.0065629456 0 10411100 -0.006562946 -0.006562946 1.1695445e-07 1.6799085e-06 -8.9086321e-07 -4.3818197e-07 -0.006562946 0 10411200 -0.0065629464 -0.0065629464 1.1448302e-07 1.6454944e-06 -8.7262116e-07 -4.2942419e-07 -0.0065629464 0 10411300 -0.0065629469 -0.0065629469 1.1206857e-07 1.6120087e-06 -8.5487671e-07 -4.209263e-07 -0.0065629469 0 10411400 -0.0065629473 -0.0065629473 1.0971001e-07 1.5794227e-06 -8.3761411e-07 -4.126786e-07 -0.0065629473 0 10411500 -0.0065629477 -0.0065629477 1.0740623e-07 1.5477086e-06 -8.2081812e-07 -4.046718e-07 -0.0065629477 0 10411600 -0.0065629481 -0.0065629481 1.0515613e-07 1.5168395e-06 -8.0447405e-07 -3.9689703e-07 -0.0065629481 0 10411700 -0.0065629485 -0.0065629485 1.0295858e-07 1.4867893e-06 -7.8856776e-07 -3.8934583e-07 -0.0065629485 0 10411800 -0.0065629489 -0.0065629489 1.0081249e-07 1.457533e-06 -7.7308551e-07 -3.8201006e-07 -0.0065629489 0 10411900 -0.0065629493 -0.0065629493 9.8716755e-08 1.4290464e-06 -7.5801412e-07 -3.7488198e-07 -0.0065629493 0 10412000 -0.0065629497 -0.0065629497 9.6670288e-08 1.4013058e-06 -7.4334081e-07 -3.6795411e-07 -0.0065629497 0 10412100 -0.00656295 -0.00656295 9.4671997e-08 1.3742886e-06 -7.2905326e-07 -3.6121939e-07 -0.00656295 0 10412200 -0.0065629504 -0.0065629504 9.2720807e-08 1.3479729e-06 -7.1513954e-07 -3.5467096e-07 -0.0065629504 0 10412300 -0.0065629508 -0.0065629508 9.0815639e-08 1.3223374e-06 -7.0158817e-07 -3.4830233e-07 -0.0065629508 0 10412400 -0.0065629511 -0.0065629511 8.895546e-08 1.2973616e-06 -6.8838803e-07 -3.421072e-07 -0.0065629511 0 10412500 -0.0065629515 -0.0065629515 8.7139215e-08 1.2730256e-06 -6.7552838e-07 -3.3607959e-07 -0.0065629515 0 10412600 -0.0065629518 -0.0065629518 8.5365889e-08 1.2493102e-06 -6.6299883e-07 -3.3021374e-07 -0.0065629518 0 10412700 -0.0065629522 -0.0065629522 8.3634455e-08 1.2261969e-06 -6.5078938e-07 -3.2450413e-07 -0.0065629522 0 10412800 -0.0065629525 -0.0065629525 8.1943916e-08 1.2036676e-06 -6.3889033e-07 -3.1894549e-07 -0.0065629525 0 10412900 -0.0065629528 -0.0065629528 8.0293318e-08 1.1817049e-06 -6.2729229e-07 -3.135327e-07 -0.0065629528 0 10413000 -0.0065629532 -0.0065629532 7.8681663e-08 1.1602921e-06 -6.1598623e-07 -3.0826091e-07 -0.0065629532 0 10413100 -0.0065629535 -0.0065629535 7.7108028e-08 1.1394129e-06 -6.0496339e-07 -3.0312541e-07 -0.0065629535 0 10413200 -0.0065629538 -0.0065629538 7.5571471e-08 1.1190514e-06 -5.9421529e-07 -2.9812172e-07 -0.0065629538 0 10413300 -0.0065629541 -0.0065629541 7.4071087e-08 1.0991925e-06 -5.8373376e-07 -2.9324552e-07 -0.0065629541 0 10413400 -0.0065629544 -0.0065629544 7.2605975e-08 1.0798214e-06 -5.7351088e-07 -2.8849264e-07 -0.0065629544 0 10413500 -0.0065629547 -0.0065629547 7.117526e-08 1.0609239e-06 -5.6353901e-07 -2.8385908e-07 -0.0065629547 0 10413600 -0.0065629551 -0.0065629551 6.9778082e-08 1.042486e-06 -5.5381072e-07 -2.7934103e-07 -0.0065629551 0 10413700 -0.0065629554 -0.0065629554 6.8413618e-08 1.0244945e-06 -5.4431886e-07 -2.7493475e-07 -0.0065629554 0 10413800 -0.0065629557 -0.0065629557 6.7081018e-08 1.0069363e-06 -5.350565e-07 -2.7063673e-07 -0.0065629557 0 10413900 -0.0065629559 -0.0065629559 6.5779489e-08 9.8979895e-07 -5.2601694e-07 -2.6644354e-07 -0.0065629559 0 10414000 -0.0065629562 -0.0065629562 6.4508246e-08 9.7307031e-07 -5.1719369e-07 -2.6235188e-07 -0.0065629562 0 10414100 -0.0065629565 -0.0065629565 6.3266507e-08 9.567386e-07 -5.0858048e-07 -2.583586e-07 -0.0065629565 0 10414200 -0.0065629568 -0.0065629568 6.2053538e-08 9.4079248e-07 -5.0017123e-07 -2.5446063e-07 -0.0065629568 0 10414300 -0.0065629571 -0.0065629571 6.086859e-08 9.2522087e-07 -4.9196006e-07 -2.5065503e-07 -0.0065629571 0 10414400 -0.0065629574 -0.0065629574 5.9710963e-08 9.1001316e-07 -4.8394129e-07 -2.4693898e-07 -0.0065629574 0 10414500 -0.0065629576 -0.0065629576 5.857993e-08 8.9515897e-07 -4.7610941e-07 -2.4330976e-07 -0.0065629576 0 10414600 -0.0065629579 -0.0065629579 5.7474827e-08 8.806483e-07 -4.6845909e-07 -2.3976474e-07 -0.0065629579 0 10414700 -0.0065629582 -0.0065629582 5.6394977e-08 8.6647147e-07 -4.6098517e-07 -2.3630138e-07 -0.0065629582 0 10414800 -0.0065629585 -0.0065629585 5.5339739e-08 8.5261907e-07 -4.5368262e-07 -2.3291723e-07 -0.0065629585 0 10414900 -0.0065629587 -0.0065629587 5.430847e-08 8.3908201e-07 -4.4654665e-07 -2.2960995e-07 -0.0065629587 0 10415000 -0.006562959 -0.006562959 5.3300556e-08 8.2585147e-07 -4.3957254e-07 -2.2637725e-07 -0.006562959 0 10415100 -0.0065629592 -0.0065629592 5.2315389e-08 8.1291891e-07 -4.3275578e-07 -2.2321697e-07 -0.0065629592 0 10415200 -0.0065629595 -0.0065629595 5.1352379e-08 8.0027603e-07 -4.2609194e-07 -2.2012696e-07 -0.0065629595 0 10415300 -0.0065629598 -0.0065629598 5.0410959e-08 7.8791486e-07 -4.195768e-07 -2.1710518e-07 -0.0065629598 0 10415400 -0.00656296 -0.00656296 4.9490569e-08 7.7582758e-07 -4.1320619e-07 -2.1414968e-07 -0.00656296 0 10415500 -0.0065629603 -0.0065629603 4.8590664e-08 7.6400668e-07 -4.0697615e-07 -2.1125854e-07 -0.0065629603 0 10415600 -0.0065629605 -0.0065629605 4.7710713e-08 7.5244486e-07 -4.008828e-07 -2.0842992e-07 -0.0065629605 0 10415700 -0.0065629607 -0.0065629607 4.6850193e-08 7.4113503e-07 -3.9492238e-07 -2.0566207e-07 -0.0065629607 0 10415800 -0.006562961 -0.006562961 4.6008614e-08 7.3007036e-07 -3.8909126e-07 -2.0295325e-07 -0.006562961 0 10415900 -0.0065629612 -0.0065629612 4.5185481e-08 7.1924416e-07 -3.8338591e-07 -2.0030181e-07 -0.0065629612 0 10416000 -0.0065629615 -0.0065629615 4.4380314e-08 7.0865e-07 -3.7780293e-07 -1.9770613e-07 -0.0065629615 0 10416100 -0.0065629617 -0.0065629617 4.3592649e-08 6.9828163e-07 -3.72339e-07 -1.9516469e-07 -0.0065629617 0 10416200 -0.0065629619 -0.0065629619 4.2822042e-08 6.88133e-07 -3.669909e-07 -1.9267597e-07 -0.0065629619 0 10416300 -0.0065629622 -0.0065629622 4.2068046e-08 6.7819822e-07 -3.6175554e-07 -1.9023854e-07 -0.0065629622 0 10416400 -0.0065629624 -0.0065629624 4.1330224e-08 6.6847158e-07 -3.5662991e-07 -1.87851e-07 -0.0065629624 0 10416500 -0.0065629626 -0.0065629626 4.0608186e-08 6.5894757e-07 -3.5161106e-07 -1.8551196e-07 -0.0065629626 0 10416600 -0.0065629628 -0.0065629628 3.9901503e-08 6.4962083e-07 -3.4669616e-07 -1.8322016e-07 -0.0065629628 0 10416700 -0.0065629631 -0.0065629631 3.9209779e-08 6.4048613e-07 -3.4188249e-07 -1.809743e-07 -0.0065629631 0 10416800 -0.0065629633 -0.0065629633 3.8532655e-08 6.3153846e-07 -3.3716734e-07 -1.7877315e-07 -0.0065629633 0 10416900 -0.0065629635 -0.0065629635 3.7869736e-08 6.2277291e-07 -3.3254815e-07 -1.7661555e-07 -0.0065629635 0 10417000 -0.0065629637 -0.0065629637 3.7220661e-08 6.1418473e-07 -3.2802242e-07 -1.7450033e-07 -0.0065629637 0 10417100 -0.0065629639 -0.0065629639 3.6585084e-08 6.057693e-07 -3.2358769e-07 -1.7242636e-07 -0.0065629639 0 10417119 -0.006562964 -0.006562964 3.6465817e-08 6.0418953e-07 -3.2275519e-07 -1.7203689e-07 -0.006562964 0 Loop time of 44.1253 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656291536993 -0.0065629639693 -0.00656296397144 Force two-norm initial, final = 1.39318e-05 1.46222e-06 Force max component initial, final = 1.17614e-05 2.47831e-07 Final line search alpha, max atom move = 1 2.47831e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.838 | 39.838 | 39.838 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97006 | 0.97006 | 0.97006 | 0.0 | 2.20 Output | 0.024053 | 0.024053 | 0.024053 | 0.0 | 0.05 Modify | 0.010892 | 0.010892 | 0.010892 | 0.0 | 0.02 Other | | 3.282 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10417119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417119 -0.0065622549 -0.0065622549 0.0010129484 -0.00039855172 0.00078272974 0.002654667 -0.0065622549 0 10417200 -0.0065622557 -0.0065622557 1.8527326e-07 -3.8077573e-06 1.8926602e-06 2.4709169e-06 -0.0065622557 0 10417300 -0.0065622562 -0.0065622562 1.7461346e-07 2.2975512e-06 -1.1999424e-06 -5.7376848e-07 -0.0065622562 0 10417400 -0.0065622567 -0.0065622567 1.7081119e-07 2.2564099e-06 -1.1838691e-06 -5.6010727e-07 -0.0065622567 0 10417500 -0.0065622572 -0.0065622572 1.670726e-07 2.2033778e-06 -1.1558667e-06 -5.4629332e-07 -0.0065622572 0 10417600 -0.0065622576 -0.0065622576 1.6341202e-07 2.1518667e-06 -1.1286654e-06 -5.3296524e-07 -0.0065622576 0 10417700 -0.0065622581 -0.0065622581 1.5982901e-07 2.1018631e-06 -1.1022758e-06 -5.2010028e-07 -0.0065622581 0 10417800 -0.0065622585 -0.0065622585 1.5632293e-07 2.0533181e-06 -1.0766707e-06 -5.0767865e-07 -0.0065622585 0 10417900 -0.006562259 -0.006562259 1.5289307e-07 2.0061845e-06 -1.0518237e-06 -4.9568154e-07 -0.006562259 0 10418000 -0.0065622594 -0.0065622594 1.4953865e-07 1.9604165e-06 -1.0277095e-06 -4.8409108e-07 -0.0065622594 0 10418100 -0.0065622598 -0.0065622598 1.4625875e-07 1.9159701e-06 -1.0043036e-06 -4.7289028e-07 -0.0065622598 0 10418200 -0.0065622602 -0.0065622602 1.4305244e-07 1.8728028e-06 -9.8158251e-07 -4.62063e-07 -0.0065622602 0 10418300 -0.0065622606 -0.0065622606 1.3991871e-07 1.8308734e-06 -9.5952345e-07 -4.5159382e-07 -0.0065622606 0 10418400 -0.006562261 -0.006562261 1.3685648e-07 1.7901422e-06 -9.3810459e-07 -4.4146813e-07 -0.006562261 0 10418500 -0.0065622614 -0.0065622614 1.3386466e-07 1.7505708e-06 -9.1730482e-07 -4.3167202e-07 -0.0065622614 0 10418600 -0.0065622617 -0.0065622617 1.309421e-07 1.7121223e-06 -8.9710379e-07 -4.2219218e-07 -0.0065622617 0 10418700 -0.0065622621 -0.0065622621 1.2808762e-07 1.6747608e-06 -8.7748193e-07 -4.13016e-07 -0.0065622621 0 10418800 -0.0065622625 -0.0065622625 1.2530002e-07 1.6384518e-06 -8.5842031e-07 -4.0413141e-07 -0.0065622625 0 10418900 -0.0065622628 -0.0065622628 1.2257809e-07 1.6031619e-06 -8.399007e-07 -3.9552692e-07 -0.0065622628 0 10419000 -0.0065622632 -0.0065622632 1.1992057e-07 1.5688589e-06 -8.2190552e-07 -3.8719161e-07 -0.0065622632 0 10419100 -0.0065622635 -0.0065622635 1.1732624e-07 1.5355115e-06 -8.044178e-07 -3.7911497e-07 -0.0065622635 0 10419200 -0.0065622638 -0.0065622638 1.1479381e-07 1.5030897e-06 -7.8742118e-07 -3.7128708e-07 -0.0065622638 0 10419300 -0.0065622642 -0.0065622642 1.1232205e-07 1.4715644e-06 -7.7089985e-07 -3.6369838e-07 -0.0065622642 0 10419400 -0.0065622645 -0.0065622645 1.0990967e-07 1.4409074e-06 -7.5483861e-07 -3.563398e-07 -0.0065622645 0 10419500 -0.0065622648 -0.0065622648 1.0755542e-07 1.4110916e-06 -7.3922272e-07 -3.4920265e-07 -0.0065622648 0 10419600 -0.0065622651 -0.0065622651 1.0525806e-07 1.3820908e-06 -7.24038e-07 -3.4227863e-07 -0.0065622651 0 10419700 -0.0065622654 -0.0065622654 1.0301632e-07 1.3538795e-06 -7.0927074e-07 -3.3555979e-07 -0.0065622654 0 10419800 -0.0065622657 -0.0065622657 1.0082896e-07 1.3264332e-06 -6.9490775e-07 -3.2903856e-07 -0.0065622657 0 10419900 -0.006562266 -0.006562266 9.8694757e-08 1.2997282e-06 -6.8093621e-07 -3.2270769e-07 -0.006562266 0 10420000 -0.0065622663 -0.0065622663 9.6612491e-08 1.2737415e-06 -6.6734381e-07 -3.1656021e-07 -0.0065622663 0 10420100 -0.0065622666 -0.0065622666 9.458095e-08 1.248451e-06 -6.5411867e-07 -3.1058951e-07 -0.0065622666 0 10420200 -0.0065622669 -0.0065622669 9.2598944e-08 1.2238353e-06 -6.4124927e-07 -3.0478921e-07 -0.0065622669 0 10420300 -0.0065622671 -0.0065622671 9.0665307e-08 1.1998736e-06 -6.2872449e-07 -2.9915323e-07 -0.0065622671 0 10420400 -0.0065622674 -0.0065622674 8.8778869e-08 1.176546e-06 -6.1653363e-07 -2.9367572e-07 -0.0065622674 0 10420500 -0.0065622677 -0.0065622677 8.69385e-08 1.1538329e-06 -6.0466631e-07 -2.883511e-07 -0.0065622677 0 10420600 -0.0065622679 -0.0065622679 8.5143068e-08 1.1317158e-06 -5.9311254e-07 -2.8317402e-07 -0.0065622679 0 10420700 -0.0065622682 -0.0065622682 8.3391476e-08 1.1101764e-06 -5.8186261e-07 -2.7813933e-07 -0.0065622682 0 10420800 -0.0065622685 -0.0065622685 8.1682636e-08 1.0891972e-06 -5.7090721e-07 -2.7324211e-07 -0.0065622685 0 10420900 -0.0065622687 -0.0065622687 8.0015484e-08 1.0687614e-06 -5.6023729e-07 -2.6847762e-07 -0.0065622687 0 10421000 -0.006562269 -0.006562269 7.8388982e-08 1.0488524e-06 -5.4984411e-07 -2.6384135e-07 -0.006562269 0 10421100 -0.0065622692 -0.0065622692 7.6802092e-08 1.0294545e-06 -5.3971926e-07 -2.5932895e-07 -0.0065622692 0 10421200 -0.0065622695 -0.0065622695 7.5253819e-08 1.0105522e-06 -5.2985455e-07 -2.5493622e-07 -0.0065622695 0 10421300 -0.0065622697 -0.0065622697 7.3743175e-08 9.921308e-07 -5.2024212e-07 -2.5065916e-07 -0.0065622697 0 10421400 -0.00656227 -0.00656227 7.2269209e-08 9.7417587e-07 -5.1087434e-07 -2.464939e-07 -0.00656227 0 10421500 -0.0065622702 -0.0065622702 7.0830964e-08 9.566735e-07 -5.0174384e-07 -2.4243677e-07 -0.0065622702 0 10421600 -0.0065622704 -0.0065622704 6.9427534e-08 9.3961026e-07 -4.9284348e-07 -2.3848418e-07 -0.0065622704 0 10421700 -0.0065622707 -0.0065622707 6.8058006e-08 9.2297314e-07 -4.8416639e-07 -2.3463273e-07 -0.0065622707 0 10421800 -0.0065622709 -0.0065622709 6.6721504e-08 9.0674952e-07 -4.7570589e-07 -2.3087912e-07 -0.0065622709 0 10421900 -0.0065622711 -0.0065622711 6.5417173e-08 8.9092723e-07 -4.6745552e-07 -2.2722019e-07 -0.0065622711 0 10422000 -0.0065622713 -0.0065622713 6.4144153e-08 8.7549446e-07 -4.5940908e-07 -2.2365292e-07 -0.0065622713 0 10422100 -0.0065622716 -0.0065622716 6.2901656e-08 8.604398e-07 -4.5156049e-07 -2.2017434e-07 -0.0065622716 0 10422200 -0.0065622718 -0.0065622718 6.1688861e-08 8.457522e-07 -4.4390396e-07 -2.1678166e-07 -0.0065622718 0 10422300 -0.006562272 -0.006562272 6.0504987e-08 8.3142094e-07 -4.3643381e-07 -2.1347217e-07 -0.006562272 0 10422400 -0.0065622722 -0.0065622722 5.9349282e-08 8.1743568e-07 -4.2914459e-07 -2.1024324e-07 -0.0065622722 0 10422500 -0.0065622724 -0.0065622724 5.8220999e-08 8.0378637e-07 -4.22031e-07 -2.0709237e-07 -0.0065622724 0 10422600 -0.0065622726 -0.0065622726 5.7119405e-08 7.9046332e-07 -4.1508796e-07 -2.0401714e-07 -0.0065622726 0 10422700 -0.0065622728 -0.0065622728 5.6043806e-08 7.7745709e-07 -4.0831046e-07 -2.010152e-07 -0.0065622728 0 10422800 -0.0065622731 -0.0065622731 5.4993506e-08 7.6475861e-07 -4.0169376e-07 -1.9808433e-07 -0.0065622731 0 10422900 -0.0065622733 -0.0065622733 5.3967842e-08 7.5235904e-07 -3.9523319e-07 -1.9522233e-07 -0.0065622733 0 10423000 -0.0065622735 -0.0065622735 5.2966154e-08 7.4024985e-07 -3.8892426e-07 -1.9242712e-07 -0.0065622735 0 10423100 -0.0065622737 -0.0065622737 5.1987799e-08 7.2842276e-07 -3.8276265e-07 -1.8969671e-07 -0.0065622737 0 10423200 -0.0065622739 -0.0065622739 5.1032175e-08 7.1686976e-07 -3.7674412e-07 -1.8702911e-07 -0.0065622739 0 10423300 -0.0065622741 -0.0065622741 5.0098667e-08 7.0558308e-07 -3.7086459e-07 -1.8442248e-07 -0.0065622741 0 10423400 -0.0065622742 -0.0065622742 4.9186693e-08 6.9455521e-07 -3.6512013e-07 -1.81875e-07 -0.0065622742 0 10423500 -0.0065622744 -0.0065622744 4.8295686e-08 6.8377888e-07 -3.5950691e-07 -1.7938491e-07 -0.0065622744 0 10423600 -0.0065622746 -0.0065622746 4.7425065e-08 6.73247e-07 -3.5402124e-07 -1.7695057e-07 -0.0065622746 0 10423700 -0.0065622748 -0.0065622748 4.6574313e-08 6.6295277e-07 -3.4865952e-07 -1.7457031e-07 -0.0065622748 0 10423800 -0.006562275 -0.006562275 4.5742891e-08 6.5288953e-07 -3.4341828e-07 -1.7224257e-07 -0.006562275 0 10423900 -0.0065622752 -0.0065622752 4.4930299e-08 6.4305088e-07 -3.3829415e-07 -1.6996583e-07 -0.0065622752 0 10424000 -0.0065622754 -0.0065622754 4.4136023e-08 6.3343058e-07 -3.3328388e-07 -1.6773863e-07 -0.0065622754 0 10424100 -0.0065622756 -0.0065622756 4.3359587e-08 6.2402263e-07 -3.2838431e-07 -1.6555956e-07 -0.0065622756 0 10424200 -0.0065622757 -0.0065622757 4.2600514e-08 6.1482115e-07 -3.2359237e-07 -1.6342725e-07 -0.0065622757 0 10424300 -0.0065622759 -0.0065622759 4.1858341e-08 6.058205e-07 -3.189051e-07 -1.6134038e-07 -0.0065622759 0 10424400 -0.0065622761 -0.0065622761 4.1132633e-08 5.9701518e-07 -3.1431964e-07 -1.5929765e-07 -0.0065622761 0 10424500 -0.0065622763 -0.0065622763 4.0422944e-08 5.8839987e-07 -3.0983318e-07 -1.5729786e-07 -0.0065622763 0 10424600 -0.0065622765 -0.0065622765 3.9728861e-08 5.7996941e-07 -3.0544304e-07 -1.5533979e-07 -0.0065622765 0 10424700 -0.0065622766 -0.0065622766 3.9049969e-08 5.7171879e-07 -3.011466e-07 -1.5342229e-07 -0.0065622766 0 10424800 -0.0065622768 -0.0065622768 3.838586e-08 5.6364314e-07 -2.9694132e-07 -1.5154425e-07 -0.0065622768 0 10424900 -0.006562277 -0.006562277 3.7736163e-08 5.557378e-07 -2.9282474e-07 -1.4970458e-07 -0.006562277 0 10425000 -0.0065622771 -0.0065622771 3.7100493e-08 5.4799818e-07 -2.8879446e-07 -1.4790224e-07 -0.0065622771 0 10425100 -0.0065622773 -0.0065622773 3.6478471e-08 5.4041985e-07 -2.8484821e-07 -1.4613623e-07 -0.0065622773 0 10425200 -0.0065622775 -0.0065622775 3.5869759e-08 5.3299854e-07 -2.8098371e-07 -1.4440556e-07 -0.0065622775 0 10425300 -0.0065622776 -0.0065622776 3.5273993e-08 5.2573007e-07 -2.7719882e-07 -1.4270927e-07 -0.0065622776 0 10425400 -0.0065622778 -0.0065622778 3.4690853e-08 5.1861042e-07 -2.734914e-07 -1.4104646e-07 -0.0065622778 0 10425500 -0.006562278 -0.006562278 3.4119996e-08 5.1163566e-07 -2.6985942e-07 -1.3941625e-07 -0.006562278 0 10425600 -0.0065622781 -0.0065622781 3.3561108e-08 5.0480197e-07 -2.663009e-07 -1.3781775e-07 -0.0065622781 0 10425700 -0.0065622783 -0.0065622783 3.3013881e-08 4.9810571e-07 -2.6281392e-07 -1.3625015e-07 -0.0065622783 0 10425800 -0.0065622785 -0.0065622785 3.2478019e-08 4.9154329e-07 -2.5939659e-07 -1.3471263e-07 -0.0065622785 0 10425900 -0.0065622786 -0.0065622786 3.1953217e-08 4.851112e-07 -2.5604713e-07 -1.3320442e-07 -0.0065622786 0 10426000 -0.0065622788 -0.0065622788 3.1439197e-08 4.7880612e-07 -2.5276377e-07 -1.3172476e-07 -0.0065622788 0 10426100 -0.0065622789 -0.0065622789 3.0935684e-08 4.7262476e-07 -2.495448e-07 -1.302729e-07 -0.0065622789 0 10426200 -0.0065622791 -0.0065622791 3.0442404e-08 4.6656394e-07 -2.4638858e-07 -1.2884815e-07 -0.0065622791 0 10426300 -0.0065622792 -0.0065622792 2.9959097e-08 4.606206e-07 -2.4329349e-07 -1.2744982e-07 -0.0065622792 0 10426400 -0.0065622794 -0.0065622794 2.9485512e-08 4.5479174e-07 -2.4025798e-07 -1.2607723e-07 -0.0065622794 0 10426500 -0.0065622795 -0.0065622795 2.9021403e-08 4.4907447e-07 -2.3728053e-07 -1.2472973e-07 -0.0065622795 0 10426600 -0.0065622797 -0.0065622797 2.8566524e-08 4.4346595e-07 -2.3435969e-07 -1.2340669e-07 -0.0065622797 0 10426700 -0.0065622798 -0.0065622798 2.8120647e-08 4.3796347e-07 -2.3149402e-07 -1.2210751e-07 -0.0065622798 0 10426800 -0.00656228 -0.00656228 2.7683548e-08 4.3256436e-07 -2.2868213e-07 -1.2083159e-07 -0.00656228 0 10426900 -0.0065622801 -0.0065622801 2.7254994e-08 4.2726603e-07 -2.2592269e-07 -1.1957836e-07 -0.0065622801 0 10427000 -0.0065622803 -0.0065622803 2.6834782e-08 4.2206602e-07 -2.232144e-07 -1.1834728e-07 -0.0065622803 0 10427100 -0.0065622804 -0.0065622804 2.6422699e-08 4.1696186e-07 -2.2055598e-07 -1.1713778e-07 -0.0065622804 0 10427119 -0.0065622805 -0.0065622805 2.6345301e-08 4.160027e-07 -2.2005641e-07 -1.1691039e-07 -0.0065622805 0 Loop time of 44.1869 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065622549434 -0.00656228046355 -0.00656228046501 Force two-norm initial, final = 7.73533e-06 1.20535e-06 Force max component initial, final = 7.00989e-06 1.8681e-07 Final line search alpha, max atom move = 1 1.8681e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.959 | 39.959 | 39.959 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95833 | 0.95833 | 0.95833 | 0.0 | 2.17 Output | 0.044267 | 0.044267 | 0.044267 | 0.0 | 0.10 Modify | 0.051539 | 0.051539 | 0.051539 | 0.0 | 0.12 Other | | 3.173 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10427119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10427119 -0.0065623996 -0.0065623996 -0.00016053758 9.6338089e-05 -0.00012910402 -0.00044884681 -0.0065623996 0 10427200 -0.0065623997 -0.0065623997 -4.4768209e-10 1.3112713e-06 -7.1284742e-07 -5.9976693e-07 -0.0065623997 0 10427300 -0.0065623998 -0.0065623998 6.3966833e-10 1.5416389e-07 -8.6694549e-08 -6.5550334e-08 -0.0065623998 0 10427400 -0.0065624 -0.0065624 9.0825358e-10 1.5340001e-07 -8.5122934e-08 -6.5552311e-08 -0.0065624 0 10427500 -0.0065624001 -0.0065624001 1.1671163e-09 1.5511684e-07 -8.597311e-08 -6.5642377e-08 -0.0065624001 0 10427600 -0.0065624002 -0.0065624002 1.4136577e-09 1.5673231e-07 -8.6775509e-08 -6.571583e-08 -0.0065624002 0 10427700 -0.0065624004 -0.0065624004 1.6483573e-09 1.5824338e-07 -8.7524667e-08 -6.5773645e-08 -0.0065624004 0 10427800 -0.0065624005 -0.0065624005 1.8716386e-09 1.5965395e-07 -8.8222577e-08 -6.5816458e-08 -0.0065624005 0 10427900 -0.0065624006 -0.0065624006 2.0839419e-09 1.6096787e-07 -8.8871208e-08 -6.5844833e-08 -0.0065624006 0 10428000 -0.0065624007 -0.0065624007 2.2856708e-09 1.621888e-07 -8.9472434e-08 -6.5859356e-08 -0.0065624007 0 10428100 -0.0065624009 -0.0065624009 2.4772372e-09 1.6332034e-07 -9.0028064e-08 -6.5860568e-08 -0.0065624009 0 10428200 -0.006562401 -0.006562401 2.6590151e-09 1.6436591e-07 -9.0539857e-08 -6.5849009e-08 -0.006562401 0 10428300 -0.0065624011 -0.0065624011 2.8313712e-09 1.6532881e-07 -9.1009505e-08 -6.5825194e-08 -0.0065624011 0 10428400 -0.0065624012 -0.0065624012 2.9946551e-09 1.6621224e-07 -9.1438647e-08 -6.578963e-08 -0.0065624012 0 10428500 -0.0065624014 -0.0065624014 3.1492247e-09 1.6701929e-07 -9.182883e-08 -6.5742787e-08 -0.0065624014 0 10428600 -0.0065624015 -0.0065624015 3.2953952e-09 1.6775292e-07 -9.2181597e-08 -6.568514e-08 -0.0065624015 0 10428700 -0.0065624016 -0.0065624016 3.433486e-09 1.68416e-07 -9.2498406e-08 -6.561714e-08 -0.0065624016 0 10428800 -0.0065624017 -0.0065624017 3.5638025e-09 1.690113e-07 -9.278066e-08 -6.5539234e-08 -0.0065624017 0 10428900 -0.0065624019 -0.0065624019 3.6866385e-09 1.6954147e-07 -9.3029728e-08 -6.5451824e-08 -0.0065624019 0 10429000 -0.006562402 -0.006562402 3.802284e-09 1.7000908e-07 -9.3246902e-08 -6.5355327e-08 -0.006562402 0 10429100 -0.0065624021 -0.0065624021 3.910997e-09 1.7041662e-07 -9.3433489e-08 -6.5250139e-08 -0.0065624021 0 10429200 -0.0065624022 -0.0065624022 4.0130496e-09 1.7076648e-07 -9.3590681e-08 -6.5136651e-08 -0.0065624022 0 10429300 -0.0065624023 -0.0065624023 4.1086881e-09 1.7106095e-07 -9.3719671e-08 -6.5015219e-08 -0.0065624023 0 10429400 -0.0065624025 -0.0065624025 4.1981674e-09 1.7130228e-07 -9.3821584e-08 -6.4886194e-08 -0.0065624025 0 10429500 -0.0065624026 -0.0065624026 4.2817193e-09 1.7149259e-07 -9.3897516e-08 -6.4749911e-08 -0.0065624026 0 10429600 -0.0065624027 -0.0065624027 4.3595582e-09 1.7163393e-07 -9.3948531e-08 -6.4606728e-08 -0.0065624027 0 10429700 -0.0065624028 -0.0065624028 4.431907e-09 1.7172833e-07 -9.3975647e-08 -6.4456958e-08 -0.0065624028 0 10429800 -0.0065624029 -0.0065624029 4.498987e-09 1.7177769e-07 -9.3979841e-08 -6.4300888e-08 -0.0065624029 0 10429900 -0.006562403 -0.006562403 4.5610001e-09 1.7178387e-07 -9.3962055e-08 -6.4138818e-08 -0.006562403 0 10430000 -0.0065624032 -0.0065624032 4.6181158e-09 1.7174865e-07 -9.3923234e-08 -6.3971071e-08 -0.0065624032 0 10430100 -0.0065624033 -0.0065624033 4.6705548e-09 1.7167376e-07 -9.3864214e-08 -6.3797877e-08 -0.0065624033 0 10430200 -0.0065624034 -0.0065624034 4.7184781e-09 1.7156085e-07 -9.3785879e-08 -6.3619537e-08 -0.0065624034 0 10430300 -0.0065624035 -0.0065624035 4.7620702e-09 1.7141152e-07 -9.3689023e-08 -6.3436282e-08 -0.0065624035 0 10430400 -0.0065624036 -0.0065624036 4.8014888e-09 1.712273e-07 -9.3574449e-08 -6.3248386e-08 -0.0065624036 0 10430500 -0.0065624037 -0.0065624037 4.8369047e-09 1.710097e-07 -9.3442918e-08 -6.3056066e-08 -0.0065624037 0 10430600 -0.0065624038 -0.0065624038 4.8684727e-09 1.7076015e-07 -9.3295157e-08 -6.2859572e-08 -0.0065624038 0 10430700 -0.0065624039 -0.0065624039 4.8963442e-09 1.7048002e-07 -9.3131875e-08 -6.265911e-08 -0.0065624039 0 10430800 -0.0065624041 -0.0065624041 4.9206546e-09 1.7017063e-07 -9.2953756e-08 -6.2454911e-08 -0.0065624041 0 10430900 -0.0065624042 -0.0065624042 4.9415599e-09 1.698333e-07 -9.2761456e-08 -6.224716e-08 -0.0065624042 0 10431000 -0.0065624043 -0.0065624043 4.9591926e-09 1.6946924e-07 -9.2555595e-08 -6.2036064e-08 -0.0065624043 0 10431100 -0.0065624044 -0.0065624044 4.9736778e-09 1.6907965e-07 -9.2336798e-08 -6.1821816e-08 -0.0065624044 0 10431200 -0.0065624045 -0.0065624045 4.9851391e-09 1.6866566e-07 -9.210564e-08 -6.1604603e-08 -0.0065624045 0 10431300 -0.0065624046 -0.0065624046 4.9936893e-09 1.6822839e-07 -9.1862706e-08 -6.1384617e-08 -0.0065624046 0 10431400 -0.0065624047 -0.0065624047 4.9994585e-09 1.6776892e-07 -9.1608536e-08 -6.1162004e-08 -0.0065624047 0 10431500 -0.0065624048 -0.0065624048 5.0025632e-09 1.6728825e-07 -9.134363e-08 -6.0936934e-08 -0.0065624048 0 10431600 -0.0065624049 -0.0065624049 5.0030982e-09 1.6678739e-07 -9.1068529e-08 -6.0709568e-08 -0.0065624049 0 10431700 -0.006562405 -0.006562405 5.0011765e-09 1.6626729e-07 -9.0783702e-08 -6.0480063e-08 -0.006562405 0 10431800 -0.0065624051 -0.0065624051 4.9968926e-09 1.6572886e-07 -9.0489615e-08 -6.0248564e-08 -0.0065624051 0 10431900 -0.0065624052 -0.0065624052 4.9903576e-09 1.65173e-07 -9.0186731e-08 -6.0015197e-08 -0.0065624052 0 10432000 -0.0065624053 -0.0065624053 4.9816415e-09 1.6460054e-07 -8.9875494e-08 -5.9780126e-08 -0.0065624053 0 10432100 -0.0065624054 -0.0065624054 4.970853e-09 1.6401233e-07 -8.9556308e-08 -5.9543459e-08 -0.0065624054 0 10432200 -0.0065624055 -0.0065624055 4.9580694e-09 1.6340912e-07 -8.9229584e-08 -5.9305328e-08 -0.0065624055 0 10432300 -0.0065624057 -0.0065624057 4.9433874e-09 1.6279171e-07 -8.8895702e-08 -5.9065846e-08 -0.0065624057 0 10432400 -0.0065624058 -0.0065624058 4.926865e-09 1.6216081e-07 -8.8555062e-08 -5.8825149e-08 -0.0065624058 0 10432500 -0.0065624059 -0.0065624059 4.9086071e-09 1.6151714e-07 -8.820799e-08 -5.8583326e-08 -0.0065624059 0 10432600 -0.006562406 -0.006562406 4.8886693e-09 1.6086137e-07 -8.7854859e-08 -5.8340502e-08 -0.006562406 0 10432700 -0.0065624061 -0.0065624061 4.8671409e-09 1.6019416e-07 -8.749598e-08 -5.8096757e-08 -0.0065624061 0 10432800 -0.0065624062 -0.0065624062 4.8440642e-09 1.5951613e-07 -8.7131722e-08 -5.7852218e-08 -0.0065624062 0 10432900 -0.0065624063 -0.0065624063 4.8195305e-09 1.5882789e-07 -8.676234e-08 -5.7606961e-08 -0.0065624063 0 10433000 -0.0065624064 -0.0065624064 4.793599e-09 1.5813005e-07 -8.6388165e-08 -5.7361084e-08 -0.0065624064 0 10433100 -0.0065624065 -0.0065624065 4.7663303e-09 1.5742313e-07 -8.6009475e-08 -5.7114666e-08 -0.0065624065 0 10433200 -0.0065624066 -0.0065624066 4.7377801e-09 1.5670768e-07 -8.5626544e-08 -5.68678e-08 -0.0065624066 0 10433300 -0.0065624067 -0.0065624067 4.708018e-09 1.5598425e-07 -8.5239632e-08 -5.662056e-08 -0.0065624067 0 10433400 -0.0065624068 -0.0065624068 4.677091e-09 1.5525331e-07 -8.4849013e-08 -5.6373021e-08 -0.0065624068 0 10433500 -0.0065624069 -0.0065624069 4.6450523e-09 1.5451535e-07 -8.4454923e-08 -5.6125266e-08 -0.0065624069 0 10433600 -0.006562407 -0.006562407 4.6119535e-09 1.5377082e-07 -8.4057597e-08 -5.5877365e-08 -0.006562407 0 10433700 -0.006562407 -0.006562407 4.5778547e-09 1.530202e-07 -8.3657254e-08 -5.5629384e-08 -0.006562407 0 10433800 -0.0065624071 -0.0065624071 4.5427959e-09 1.5226389e-07 -8.3254129e-08 -5.5381372e-08 -0.0065624071 0 10433900 -0.0065624072 -0.0065624072 4.5068209e-09 1.5150231e-07 -8.2848434e-08 -5.5133409e-08 -0.0065624072 0 10434000 -0.0065624073 -0.0065624073 4.4699821e-09 1.5073585e-07 -8.2440345e-08 -5.4885558e-08 -0.0065624073 0 10434100 -0.0065624074 -0.0065624074 4.4323131e-09 1.4996489e-07 -8.2030089e-08 -5.4637863e-08 -0.0065624074 0 10434200 -0.0065624075 -0.0065624075 4.3938722e-09 1.4918982e-07 -8.161782e-08 -5.4390382e-08 -0.0065624075 0 10434300 -0.0065624076 -0.0065624076 4.3546845e-09 1.4841096e-07 -8.1203738e-08 -5.414317e-08 -0.0065624076 0 10434400 -0.0065624077 -0.0065624077 4.3147828e-09 1.4762865e-07 -8.0788021e-08 -5.3896279e-08 -0.0065624077 0 10434500 -0.0065624078 -0.0065624078 4.2742236e-09 1.4684324e-07 -8.0370821e-08 -5.3649745e-08 -0.0065624078 0 10434600 -0.0065624079 -0.0065624079 4.2330301e-09 1.4605502e-07 -7.9952299e-08 -5.3403631e-08 -0.0065624079 0 10434700 -0.006562408 -0.006562408 4.1912434e-09 1.452643e-07 -7.953261e-08 -5.3157959e-08 -0.006562408 0 10434800 -0.0065624081 -0.0065624081 4.1488905e-09 1.4447136e-07 -7.9111893e-08 -5.2912795e-08 -0.0065624081 0 10434900 -0.0065624082 -0.0065624082 4.1060052e-09 1.4367648e-07 -7.8690304e-08 -5.2668157e-08 -0.0065624082 0 10435000 -0.0065624083 -0.0065624083 4.0626183e-09 1.4287992e-07 -7.8267965e-08 -5.24241e-08 -0.0065624083 0 10435100 -0.0065624084 -0.0065624084 4.0187684e-09 1.4208195e-07 -7.7845014e-08 -5.2180627e-08 -0.0065624084 0 10435200 -0.0065624085 -0.0065624085 3.9744694e-09 1.4128279e-07 -7.7421564e-08 -5.1937817e-08 -0.0065624085 0 10435300 -0.0065624086 -0.0065624086 3.9297554e-09 1.4048269e-07 -7.6997746e-08 -5.1695675e-08 -0.0065624086 0 10435400 -0.0065624086 -0.0065624086 3.8846518e-09 1.3968186e-07 -7.6573669e-08 -5.145424e-08 -0.0065624086 0 10435500 -0.0065624087 -0.0065624087 3.8391892e-09 1.3888056e-07 -7.6149436e-08 -5.1213555e-08 -0.0065624087 0 10435600 -0.0065624088 -0.0065624088 3.793384e-09 1.3807893e-07 -7.5725173e-08 -5.0973608e-08 -0.0065624088 0 10435700 -0.0065624089 -0.0065624089 3.7472691e-09 1.3727722e-07 -7.5300953e-08 -5.073446e-08 -0.0065624089 0 10435800 -0.006562409 -0.006562409 3.7008558e-09 1.364756e-07 -7.4876897e-08 -5.0496135e-08 -0.006562409 0 10435900 -0.0065624091 -0.0065624091 3.6541771e-09 1.3567425e-07 -7.445308e-08 -5.0258638e-08 -0.0065624091 0 10436000 -0.0065624092 -0.0065624092 3.60724e-09 1.3487333e-07 -7.4029599e-08 -5.0022012e-08 -0.0065624092 0 10436100 -0.0065624093 -0.0065624093 3.560084e-09 1.3407304e-07 -7.3606532e-08 -4.9786261e-08 -0.0065624093 0 10436200 -0.0065624094 -0.0065624094 3.5127118e-09 1.3327352e-07 -7.318397e-08 -4.9551414e-08 -0.0065624094 0 10436300 -0.0065624094 -0.0065624094 3.4651549e-09 1.3247493e-07 -7.2761976e-08 -4.9317487e-08 -0.0065624094 0 10436400 -0.0065624095 -0.0065624095 3.4174182e-09 1.3167739e-07 -7.2340632e-08 -4.9084507e-08 -0.0065624095 0 10436500 -0.0065624096 -0.0065624096 3.3695247e-09 1.3088108e-07 -7.1920008e-08 -4.8852499e-08 -0.0065624096 0 10436600 -0.0065624097 -0.0065624097 3.3215064e-09 1.3008611e-07 -7.1500175e-08 -4.8621419e-08 -0.0065624097 0 10436700 -0.0065624098 -0.0065624098 3.2733549e-09 1.2929261e-07 -7.1081194e-08 -4.8391353e-08 -0.0065624098 0 10436800 -0.0065624099 -0.0065624099 3.225095e-09 1.285007e-07 -7.0663125e-08 -4.8162289e-08 -0.0065624099 0 10436900 -0.00656241 -0.00656241 3.1767433e-09 1.277105e-07 -7.0246028e-08 -4.7934242e-08 -0.00656241 0 10437000 -0.0065624101 -0.0065624101 3.1283126e-09 1.2692212e-07 -6.9829963e-08 -4.7707222e-08 -0.0065624101 0 10437100 -0.0065624101 -0.0065624101 3.0798209e-09 1.2613566e-07 -6.9414971e-08 -4.7481229e-08 -0.0065624101 0 10437119 -0.0065624102 -0.0065624102 3.070603e-09 1.2598647e-07 -6.9336248e-08 -4.7438413e-08 -0.0065624102 0 Loop time of 43.8808 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656239957715 -0.00656241015064 -0.00656241015149 Force two-norm initial, final = 1.71167e-06 9.22431e-07 Force max component initial, final = 1.1853e-06 1.53621e-07 Final line search alpha, max atom move = 1 1.53621e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.616 | 39.616 | 39.616 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93811 | 0.93811 | 0.93811 | 0.0 | 2.14 Output | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.01 Modify | 0.010784 | 0.010784 | 0.010784 | 0.0 | 0.02 Other | | 3.312 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10437119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10437119 -0.0065630875 -0.0065630875 -0.00093982175 0.0010182228 -0.0010132721 -0.002824416 -0.0065630875 0 10437200 -0.0065630882 -0.0065630882 -2.2561906e-07 8.221573e-06 -5.7353103e-06 -3.1631199e-06 -0.0065630882 0 10437300 -0.0065630885 -0.0065630885 -2.1855796e-07 -1.7700393e-06 8.8497962e-07 2.293858e-07 -0.0065630885 0 10437400 -0.0065630888 -0.0065630888 -2.120373e-07 -1.7444112e-06 8.8369939e-07 2.245999e-07 -0.0065630888 0 10437500 -0.0065630891 -0.0065630891 -2.0572558e-07 -1.6961995e-06 8.5947038e-07 2.1955241e-07 -0.0065630891 0 10437600 -0.0065630893 -0.0065630893 -1.9964306e-07 -1.6493636e-06 8.3587753e-07 2.1455685e-07 -0.0065630893 0 10437700 -0.0065630896 -0.0065630896 -1.9378019e-07 -1.6039263e-06 8.1297122e-07 2.0961455e-07 -0.0065630896 0 10437800 -0.0065630898 -0.0065630898 -1.8812775e-07 -1.5598447e-06 7.9073155e-07 2.0472989e-07 -0.0065630898 0 10437900 -0.00656309 -0.00656309 -1.8267698e-07 -1.5170766e-06 7.6913898e-07 1.9990671e-07 -0.00656309 0 10438000 -0.0065630902 -0.0065630902 -1.7741953e-07 -1.4755815e-06 7.4817452e-07 1.9514842e-07 -0.0065630902 0 10438100 -0.0065630904 -0.0065630904 -1.7234749e-07 -1.4353201e-06 7.2781966e-07 1.9045793e-07 -0.0065630904 0 10438200 -0.0065630906 -0.0065630906 -1.6745327e-07 -1.396254e-06 7.0805647e-07 1.8583775e-07 -0.0065630906 0 10438300 -0.0065630908 -0.0065630908 -1.6272968e-07 -1.3583466e-06 6.888675e-07 1.8129001e-07 -0.0065630908 0 10438400 -0.006563091 -0.006563091 -1.5816984e-07 -1.3215619e-06 6.7023578e-07 1.7681657e-07 -0.006563091 0 10438500 -0.0065630912 -0.0065630912 -1.5376719e-07 -1.2858653e-06 6.5214488e-07 1.7241885e-07 -0.0065630912 0 10438600 -0.0065630914 -0.0065630914 -1.4951548e-07 -1.2512233e-06 6.3457878e-07 1.6809807e-07 -0.0065630914 0 10438700 -0.0065630916 -0.0065630916 -1.4540877e-07 -1.2176034e-06 6.1752194e-07 1.6385517e-07 -0.0065630916 0 10438800 -0.0065630917 -0.0065630917 -1.4144134e-07 -1.1849741e-06 6.0095928e-07 1.5969085e-07 -0.0065630917 0 10438900 -0.0065630919 -0.0065630919 -1.3760776e-07 -1.153305e-06 5.8487614e-07 1.5560557e-07 -0.0065630919 0 10439000 -0.006563092 -0.006563092 -1.3390285e-07 -1.1225665e-06 5.692583e-07 1.5159962e-07 -0.006563092 0 10439100 -0.0065630922 -0.0065630922 -1.3032165e-07 -1.09273e-06 5.5409193e-07 1.4767309e-07 -0.0065630922 0 10439200 -0.0065630923 -0.0065630923 -1.2685941e-07 -1.0637678e-06 5.3936365e-07 1.4382592e-07 -0.0065630923 0 10439300 -0.0065630925 -0.0065630925 -1.2351162e-07 -1.0356531e-06 5.2506042e-07 1.4005789e-07 -0.0065630925 0 10439400 -0.0065630926 -0.0065630926 -1.2027392e-07 -1.00836e-06 5.111696e-07 1.3636864e-07 -0.0065630926 0 10439500 -0.0065630928 -0.0065630928 -1.1714219e-07 -9.8186323e-07 4.9767894e-07 1.3275772e-07 -0.0065630928 0 10439600 -0.0065630929 -0.0065630929 -1.1411245e-07 -9.5613843e-07 4.8457653e-07 1.2922455e-07 -0.0065630929 0 10439700 -0.006563093 -0.006563093 -1.1118092e-07 -9.3116201e-07 4.7185081e-07 1.2576845e-07 -0.006563093 0 10439800 -0.0065630931 -0.0065630931 -1.0834395e-07 -9.0691112e-07 4.594906e-07 1.2238866e-07 -0.0065630931 0 10439900 -0.0065630933 -0.0065630933 -1.0559807e-07 -8.8336358e-07 4.4748499e-07 1.1908437e-07 -0.0065630933 0 10440000 -0.0065630934 -0.0065630934 -1.0293996e-07 -8.6049797e-07 4.3582345e-07 1.1585464e-07 -0.0065630934 0 10440100 -0.0065630935 -0.0065630935 -1.003664e-07 -8.3829346e-07 4.2449574e-07 1.1269853e-07 -0.0065630935 0 10440200 -0.0065630936 -0.0065630936 -9.7874351e-08 -8.1672997e-07 4.134919e-07 1.0961502e-07 -0.0065630936 0 10440300 -0.0065630937 -0.0065630937 -9.5460874e-08 -7.9578801e-07 4.0280233e-07 1.0660306e-07 -0.0065630937 0 10440400 -0.0065630938 -0.0065630938 -9.3123145e-08 -7.7544863e-07 3.9241765e-07 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1.8068999e-08 -0.0065630983 0 10445900 -0.0065630983 -0.0065630983 -3.0976665e-08 -2.1660602e-07 1.0632351e-07 1.7352518e-08 -0.0065630983 0 10446000 -0.0065630984 -0.0065630984 -3.0505576e-08 -2.1227687e-07 1.0410579e-07 1.6654353e-08 -0.0065630984 0 10446100 -0.0065630985 -0.0065630985 -3.0046491e-08 -2.0805839e-07 1.0194488e-07 1.5974036e-08 -0.0065630985 0 10446200 -0.0065630985 -0.0065630985 -2.9599051e-08 -2.0394749e-07 9.9839237e-08 1.5311103e-08 -0.0065630985 0 10446300 -0.0065630986 -0.0065630986 -2.9162934e-08 -1.9994117e-07 9.778729e-08 1.4665079e-08 -0.0065630986 0 10446400 -0.0065630987 -0.0065630987 -2.8737817e-08 -1.9603652e-07 9.578755e-08 1.4035521e-08 -0.0065630987 0 10446500 -0.0065630987 -0.0065630987 -2.8323383e-08 -1.9223071e-07 9.3838579e-08 1.3421981e-08 -0.0065630987 0 10446600 -0.0065630988 -0.0065630988 -2.7919329e-08 -1.88521e-07 9.1938953e-08 1.2824058e-08 -0.0065630988 0 10446700 -0.0065630989 -0.0065630989 -2.7525352e-08 -1.849047e-07 9.0087319e-08 1.224133e-08 -0.0065630989 0 10446800 -0.0065630989 -0.0065630989 -2.7141171e-08 -1.8137928e-07 8.8282354e-08 1.1673408e-08 -0.0065630989 0 10446900 -0.006563099 -0.006563099 -2.6766524e-08 -1.7794219e-07 8.6522762e-08 1.1119855e-08 -0.006563099 0 10447000 -0.0065630991 -0.0065630991 -2.6401125e-08 -1.7459102e-07 8.4807299e-08 1.0580347e-08 -0.0065630991 0 10447100 -0.0065630991 -0.0065630991 -2.604472e-08 -1.7132341e-07 8.3134765e-08 1.0054488e-08 -0.0065630991 0 10447119 -0.0065630991 -0.0065630991 -2.5978002e-08 -1.7071182e-07 8.2821728e-08 9.9560893e-09 -0.0065630991 0 Loop time of 43.8885 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656308754379 -0.00656309913338 -0.00656309913403 Force two-norm initial, final = 8.55148e-06 8.10992e-07 Force max component initial, final = 7.45855e-06 1.32597e-07 Final line search alpha, max atom move = 1 1.32597e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.872 | 39.872 | 39.872 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0849 | 1.0849 | 1.0849 | 0.0 | 2.47 Output | 0.044319 | 0.044319 | 0.044319 | 0.0 | 0.10 Modify | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.12 Other | | 2.835 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10447119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10447119 -0.0065642852 -0.0065642852 -0.0016456357 0.0019083074 -0.0018652044 -0.0049800102 -0.0065642852 0 10447200 -0.0065642873 -0.0065642873 -4.6265969e-07 1.5274956e-05 -1.0892313e-05 -5.7706227e-06 -0.0065642873 0 10447300 -0.0065642882 -0.0065642882 -4.4980622e-07 -3.2915822e-06 1.6429396e-06 2.9922395e-07 -0.0065642882 0 10447400 -0.0065642891 -0.0065642891 -4.3609604e-07 -3.2518852e-06 1.6453873e-06 2.9820974e-07 -0.0065642891 0 10447500 -0.0065642899 -0.0065642899 -4.2286975e-07 -3.1695391e-06 1.604713e-06 2.9621683e-07 -0.0065642899 0 10447600 -0.0065642907 -0.0065642907 -4.1015841e-07 -3.0894157e-06 1.5650032e-06 2.9393723e-07 -0.0065642907 0 10447700 -0.0065642914 -0.0065642914 -3.9793843e-07 -3.0115718e-06 1.5263616e-06 2.9139491e-07 -0.0065642914 0 10447800 -0.0065642922 -0.0065642922 -3.8618728e-07 -2.9359404e-06 1.4887609e-06 2.8861769e-07 -0.0065642922 0 10447900 -0.0065642928 -0.0065642928 -3.7488362e-07 -2.862456e-06 1.4521739e-06 2.8563128e-07 -0.0065642928 0 10448000 -0.0065642935 -0.0065642935 -3.6400725e-07 -2.791055e-06 1.4165738e-06 2.8245945e-07 -0.0065642935 0 10448100 -0.0065642941 -0.0065642941 -3.5353898e-07 -2.7216758e-06 1.3819347e-06 2.7912412e-07 -0.0065642941 0 10448200 -0.0065642947 -0.0065642947 -3.4346062e-07 -2.6542585e-06 1.3482311e-06 2.7564555e-07 -0.0065642947 0 10448300 -0.0065642953 -0.0065642953 -3.3375491e-07 -2.5887451e-06 1.3154379e-06 2.720424e-07 -0.0065642953 0 10448400 -0.0065642958 -0.0065642958 -3.2440549e-07 -2.5250793e-06 1.283531e-06 2.6833183e-07 -0.0065642958 0 10448500 -0.0065642964 -0.0065642964 -3.1539679e-07 -2.4632065e-06 1.2524864e-06 2.6452971e-07 -0.0065642964 0 10448600 -0.0065642969 -0.0065642969 -3.0671404e-07 -2.4030737e-06 1.222281e-06 2.6065055e-07 -0.0065642969 0 10448700 -0.0065642974 -0.0065642974 -2.9834323e-07 -2.3446296e-06 1.1928922e-06 2.5670775e-07 -0.0065642974 0 10448800 -0.0065642978 -0.0065642978 -2.9027102e-07 -2.2878243e-06 1.1642977e-06 2.5271355e-07 -0.0065642978 0 10448900 -0.0065642983 -0.0065642983 -2.8248471e-07 -2.2326093e-06 1.1364759e-06 2.4867926e-07 -0.0065642983 0 10449000 -0.0065642987 -0.0065642987 -2.7497229e-07 -2.178938e-06 1.109406e-06 2.4461512e-07 -0.0065642987 0 10449100 -0.0065642991 -0.0065642991 -2.6772227e-07 -2.1267646e-06 1.0830672e-06 2.4053061e-07 -0.0065642991 0 10449200 -0.0065642995 -0.0065642995 -2.6072377e-07 -2.0760451e-06 1.0574395e-06 2.364343e-07 -0.0065642995 0 10449300 -0.0065642999 -0.0065642999 -2.5396638e-07 -2.0267367e-06 1.0325035e-06 2.3233407e-07 -0.0065642999 0 10449400 -0.0065643003 -0.0065643003 -2.4744022e-07 -1.9787978e-06 1.0082401e-06 2.2823705e-07 -0.0065643003 0 10449500 -0.0065643006 -0.0065643006 -2.4113588e-07 -1.9321882e-06 9.8463077e-07 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-0.0065643131 0 10456800 -0.0065643132 -0.0065643132 -6.0484697e-08 -4.6166959e-07 2.3194937e-07 4.8266128e-08 -0.0065643132 0 10456900 -0.0065643133 -0.0065643133 -5.9692827e-08 -4.54694e-07 2.2835751e-07 4.725801e-08 -0.0065643133 0 10457000 -0.0065643134 -0.0065643134 -5.8918943e-08 -4.4787489e-07 2.2484633e-07 4.6271723e-08 -0.0065643134 0 10457100 -0.0065643135 -0.0065643135 -5.8162532e-08 -4.4120809e-07 2.2141372e-07 4.5306775e-08 -0.0065643135 0 10457119 -0.0065643135 -0.0065643135 -5.8020745e-08 -4.3995829e-07 2.2077024e-07 4.5125811e-08 -0.0065643135 0 Loop time of 43.849 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656428516288 -0.00656431350757 -0.00656431350858 Force two-norm initial, final = 1.52418e-05 1.00218e-06 Force max component initial, final = 1.31501e-05 1.67894e-07 Final line search alpha, max atom move = 1 1.67894e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.361 | 39.361 | 39.361 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3135 | 1.3135 | 1.3135 | 0.0 | 3.00 Output | 0.0034416 | 0.0034416 | 0.0034416 | 0.0 | 0.01 Modify | 0.051568 | 0.051568 | 0.051568 | 0.0 | 0.12 Other | | 3.119 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10457119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457119 -0.0065659246 -0.0065659246 -0.0022255051 0.0027607142 -0.0026771558 -0.0067600738 -0.0065659246 0 10457200 -0.0065659289 -0.0065659289 -6.6769058e-07 2.2579797e-05 -1.6351837e-05 -8.2310316e-06 -0.0065659289 0 10457300 -0.0065659307 -0.0065659307 -6.5028002e-07 -4.1976228e-06 2.0853672e-06 1.6141552e-07 -0.0065659307 0 10457400 -0.0065659324 -0.0065659324 -6.3000244e-07 -4.1599183e-06 2.099548e-06 1.7036301e-07 -0.0065659324 0 10457500 -0.0065659341 -0.0065659341 -6.1048672e-07 -4.0595635e-06 2.0508792e-06 1.7722414e-07 -0.0065659341 0 10457600 -0.0065659357 -0.0065659357 -5.9176895e-07 -3.961793e-06 2.0032414e-06 1.8324479e-07 -0.0065659357 0 10457700 -0.0065659372 -0.0065659372 -5.7381069e-07 -3.8667114e-06 1.9567979e-06 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-0.006565982 -0.006565982 -9.22051e-08 -6.6596078e-07 3.3682661e-07 5.2518865e-08 -0.006565982 0 10466900 -0.0065659822 -0.0065659822 -9.1071302e-08 -6.5668228e-07 3.3202303e-07 5.1445348e-08 -0.0065659822 0 10467000 -0.0065659824 -0.0065659824 -8.9962202e-08 -6.4760296e-07 3.2732271e-07 5.0393641e-08 -0.0065659824 0 10467100 -0.0065659826 -0.0065659826 -8.8877123e-08 -6.387177e-07 3.2272304e-07 4.9363292e-08 -0.0065659826 0 10467119 -0.0065659827 -0.0065659827 -8.8673622e-08 -6.3705103e-07 3.2186027e-07 4.9169898e-08 -0.0065659827 0 Loop time of 43.8037 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656592462411 -0.00656598267522 -0.00656598267717 Force two-norm initial, final = 2.10039e-05 1.39392e-06 Force max component initial, final = 1.78485e-05 2.93674e-07 Final line search alpha, max atom move = 1 2.93674e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.247 | 39.247 | 39.247 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0064 | 1.0064 | 1.0064 | 0.0 | 2.30 Output | 0.0035105 | 0.0035105 | 0.0035105 | 0.0 | 0.01 Modify | 0.071866 | 0.071866 | 0.071866 | 0.0 | 0.16 Other | | 3.475 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10467119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10467119 -0.0065678926 -0.0065678926 -0.0026179648 0.0035634187 -0.0034354494 -0.0079818636 -0.0065678926 0 10467200 -0.0065678989 -0.0065678989 -7.9414917e-07 3.0087637e-05 -2.2219852e-05 -1.0250232e-05 -0.0065678989 0 10467300 -0.0065679017 -0.0065679017 -7.7460253e-07 -4.3293282e-06 2.121331e-06 -1.1581046e-07 -0.0065679017 0 10467400 -0.0065679044 -0.0065679044 -7.5006428e-07 -4.3112333e-06 2.1557671e-06 -9.4726596e-08 -0.0065679044 0 10467500 -0.0065679069 -0.0065679069 -7.2648797e-07 -4.2108914e-06 2.1084203e-06 -7.6992802e-08 -0.0065679069 0 10467600 -0.0065679093 -0.0065679093 -7.0391111e-07 -4.1130171e-06 2.0619358e-06 -6.0652074e-08 -0.0065679093 0 10467700 -0.0065679117 -0.0065679117 -6.8228409e-07 -4.0177724e-06 2.0165381e-06 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-1.1683687e-07 -7.4877286e-07 3.7660413e-07 2.1658124e-08 -0.0065679852 0 10476900 -0.0065679855 -0.0065679855 -1.1550784e-07 -7.3891303e-07 3.7149875e-07 2.0890767e-08 -0.0065679855 0 10477000 -0.0065679859 -0.0065679859 -1.1420674e-07 -7.2925873e-07 3.6650006e-07 2.0138427e-08 -0.0065679859 0 10477100 -0.0065679862 -0.0065679862 -1.1293284e-07 -7.1980481e-07 3.6160542e-07 1.9400867e-08 -0.0065679862 0 10477119 -0.0065679863 -0.0065679863 -1.1269381e-07 -7.180308e-07 3.6068698e-07 1.9262384e-08 -0.0065679863 0 Loop time of 43.9216 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656789256687 -0.00656798627462 -0.00656798627799 Force two-norm initial, final = 2.53829e-05 1.83408e-06 Force max component initial, final = 2.10712e-05 4.07595e-07 Final line search alpha, max atom move = 1 4.07595e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.412 | 39.412 | 39.412 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0765 | 1.0765 | 1.0765 | 0.0 | 2.45 Output | 0.040175 | 0.040175 | 0.040175 | 0.0 | 0.09 Modify | 0.088122 | 0.088122 | 0.088122 | 0.0 | 0.20 Other | | 3.305 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10477119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10477119 -0.0065700123 -0.0065700123 -0.0027481586 0.0042918463 -0.0041152279 -0.0084210941 -0.0065700123 0 10477200 -0.0065700202 -0.0065700202 -8.0177273e-07 3.7457455e-05 -2.8459566e-05 -1.1403207e-05 -0.0065700202 0 10477300 -0.0065700236 -0.0065700236 -7.8357984e-07 -3.6393453e-06 1.7003662e-06 -4.1176042e-07 -0.0065700236 0 10477400 -0.0065700268 -0.0065700268 -7.5864013e-07 -3.6570467e-06 1.7626877e-06 -3.8156144e-07 -0.0065700268 0 10477500 -0.0065700299 -0.0065700299 -7.34706e-07 -3.5741519e-06 1.7258648e-06 -3.5583086e-07 -0.0065700299 0 10477600 -0.006570033 -0.006570033 -7.1181537e-07 -3.4931903e-06 1.6895488e-06 -3.3180453e-07 -0.006570033 0 10477700 -0.0065700358 -0.0065700358 -6.8991538e-07 -3.4143862e-06 1.654021e-06 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-0.0065701183 -0.0065701183 -1.8097913e-07 -1.0093879e-06 4.955183e-07 -2.9067804e-08 -0.0065701183 0 10484100 -0.0065701189 -0.0065701189 -1.7847266e-07 -9.9373709e-07 4.8761669e-07 -2.9297576e-08 -0.0065701189 0 10484200 -0.0065701196 -0.0065701196 -1.7602874e-07 -9.784428e-07 4.7989306e-07 -2.9536492e-08 -0.0065701196 0 10484300 -0.0065701202 -0.0065701202 -1.7364533e-07 -9.6349563e-07 4.7234291e-07 -2.9783289e-08 -0.0065701202 0 10484400 -0.0065701209 -0.0065701209 -1.7132048e-07 -9.4888652e-07 4.6496189e-07 -3.0036799e-08 -0.0065701209 0 10484500 -0.0065701215 -0.0065701215 -1.6905226e-07 -9.3460661e-07 4.5774574e-07 -3.0295908e-08 -0.0065701215 0 10484600 -0.0065701221 -0.0065701221 -1.6683889e-07 -9.206473e-07 4.5069028e-07 -3.0559641e-08 -0.0065701221 0 10484700 -0.0065701227 -0.0065701227 -1.6467862e-07 -9.0700027e-07 4.4379151e-07 -3.0827091e-08 -0.0065701227 0 10484800 -0.0065701233 -0.0065701233 -1.6256975e-07 -8.9365737e-07 4.3704546e-07 -3.1097347e-08 -0.0065701233 0 10484900 -0.0065701239 -0.0065701239 -1.6051071e-07 -8.8061073e-07 4.3044829e-07 -3.1369687e-08 -0.0065701239 0 10485000 -0.0065701245 -0.0065701245 -1.5849992e-07 -8.6785266e-07 4.2399628e-07 -3.1643371e-08 -0.0065701245 0 10485100 -0.0065701251 -0.0065701251 -1.5653589e-07 -8.5537571e-07 4.1768576e-07 -3.1917736e-08 -0.0065701251 0 10485200 -0.0065701257 -0.0065701257 -1.5461719e-07 -8.431726e-07 4.115132e-07 -3.2192171e-08 -0.0065701257 0 10485300 -0.0065701263 -0.0065701263 -1.5274242e-07 -8.3123629e-07 4.0547514e-07 -3.246612e-08 -0.0065701263 0 10485400 -0.0065701269 -0.0065701269 -1.5091027e-07 -8.1955993e-07 3.9956821e-07 -3.2739091e-08 -0.0065701269 0 10485500 -0.0065701275 -0.0065701275 -1.4911944e-07 -8.0813683e-07 3.9378913e-07 -3.3010609e-08 -0.0065701275 0 10485600 -0.006570128 -0.006570128 -1.4736869e-07 -7.9696051e-07 3.881347e-07 -3.3280259e-08 -0.006570128 0 10485700 -0.0065701286 -0.0065701286 -1.4565684e-07 -7.8602468e-07 3.8260181e-07 -3.3547654e-08 -0.0065701286 0 10485800 -0.0065701291 -0.0065701291 -1.4398273e-07 -7.7532318e-07 3.7718743e-07 -3.3812456e-08 -0.0065701291 0 10485900 -0.0065701297 -0.0065701297 -1.4234526e-07 -7.6485006e-07 3.7188861e-07 -3.4074344e-08 -0.0065701297 0 10486000 -0.0065701302 -0.0065701302 -1.4074337e-07 -7.5459953e-07 3.6670247e-07 -3.4333047e-08 -0.0065701302 0 10486100 -0.0065701308 -0.0065701308 -1.39176e-07 -7.4456593e-07 3.6162622e-07 -3.45883e-08 -0.0065701308 0 10486200 -0.0065701313 -0.0065701313 -1.3764218e-07 -7.3474376e-07 3.5665712e-07 -3.4839894e-08 -0.0065701313 0 10486300 -0.0065701318 -0.0065701318 -1.3614094e-07 -7.2512773e-07 3.5179252e-07 -3.508761e-08 -0.0065701318 0 10486400 -0.0065701323 -0.0065701323 -1.3467136e-07 -7.1571262e-07 3.4702983e-07 -3.5331306e-08 -0.0065701323 0 10486500 -0.0065701329 -0.0065701329 -1.3323254e-07 -7.0649338e-07 3.4236655e-07 -3.5570781e-08 -0.0065701329 0 10486600 -0.0065701334 -0.0065701334 -1.3182361e-07 -6.9746511e-07 3.3780021e-07 -3.5805926e-08 -0.0065701334 0 10486700 -0.0065701339 -0.0065701339 -1.3044375e-07 -6.8862303e-07 3.3332841e-07 -3.6036635e-08 -0.0065701339 0 10486800 -0.0065701344 -0.0065701344 -1.2909215e-07 -6.799625e-07 3.2894886e-07 -3.6262793e-08 -0.0065701344 0 10486900 -0.0065701349 -0.0065701349 -1.2776802e-07 -6.71479e-07 3.2465926e-07 -3.6484321e-08 -0.0065701349 0 10487000 -0.0065701354 -0.0065701354 -1.264706e-07 -6.6316812e-07 3.2045743e-07 -3.670112e-08 -0.0065701354 0 10487100 -0.0065701359 -0.0065701359 -1.2519919e-07 -6.550256e-07 3.1634122e-07 -3.6913188e-08 -0.0065701359 0 10487119 -0.006570136 -0.006570136 -1.249605e-07 -6.5349721e-07 3.1556864e-07 -3.6952934e-08 -0.006570136 0 Loop time of 43.8921 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657001229217 -0.00657013599352 -0.00657013599845 Force two-norm initial, final = 2.78639e-05 2.22042e-06 Force max component initial, final = 2.22268e-05 4.94979e-07 Final line search alpha, max atom move = 1 4.94979e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92099 | 0.92099 | 0.92099 | 0.0 | 2.10 Output | 0.044277 | 0.044277 | 0.044277 | 0.0 | 0.10 Modify | 0.047648 | 0.047648 | 0.047648 | 0.0 | 0.11 Other | | 3.44 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10487119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10487119 -0.0065719212 -0.0065719212 -0.0023732487 0.0052689706 -0.0046443264 -0.0077443902 -0.0065719212 0 10487200 -0.0065719294 -0.0065719294 -6.6292427e-07 4.5434853e-05 -3.6118088e-05 -1.1305538e-05 -0.0065719294 0 10487300 -0.0065719327 -0.0065719327 -6.5346048e-07 -2.2530821e-06 8.6461967e-07 -5.7191899e-07 -0.0065719327 0 10487400 -0.0065719359 -0.0065719359 -6.3315003e-07 -2.3216367e-06 9.6324686e-07 -5.4106023e-07 -0.0065719359 0 10487500 -0.006571939 -0.006571939 -6.1365885e-07 -2.2700146e-06 9.443404e-07 -5.1530236e-07 -0.006571939 0 10487600 -0.0065719419 -0.0065719419 -5.9503267e-07 -2.2194637e-06 9.2545939e-07 -4.9109374e-07 -0.0065719419 0 10487700 -0.0065719447 -0.0065719447 -5.7722703e-07 -2.1702802e-06 9.069426e-07 -4.6834346e-07 -0.0065719447 0 10487800 -0.0065719475 -0.0065719475 -5.6019972e-07 -2.1224249e-06 8.887886e-07 -4.4696284e-07 -0.0065719475 0 10487900 -0.0065719501 -0.0065719501 -5.439109e-07 -2.0758587e-06 8.7099456e-07 -4.2686861e-07 -0.0065719501 0 10488000 -0.0065719527 -0.0065719527 -5.2832294e-07 -2.0305436e-06 8.5355734e-07 -4.0798255e-07 -0.0065719527 0 10488100 -0.0065719552 -0.0065719552 -5.134003e-07 -1.9864432e-06 8.3647347e-07 -3.9023121e-07 -0.0065719552 0 10488200 -0.0065719576 -0.0065719576 -4.9910944e-07 -1.9435219e-06 8.1973918e-07 -3.7354562e-07 -0.0065719576 0 10488300 -0.0065719599 -0.0065719599 -4.8541864e-07 -1.9017454e-06 8.0335047e-07 -3.5786098e-07 -0.0065719599 0 10488400 -0.0065719622 -0.0065719622 -4.7229797e-07 -1.8610805e-06 7.8730308e-07 -3.4311648e-07 -0.0065719622 0 10488500 -0.0065719644 -0.0065719644 -4.5971908e-07 -1.8214949e-06 7.7159263e-07 -3.2925494e-07 -0.0065719644 0 10488600 -0.0065719665 -0.0065719665 -4.4765525e-07 -1.7829575e-06 7.5621448e-07 -3.1622273e-07 -0.0065719665 0 10488700 -0.0065719686 -0.0065719686 -4.3608116e-07 -1.7454379e-06 7.4116389e-07 -3.0396945e-07 -0.0065719686 0 10488800 -0.0065719706 -0.0065719706 -4.2497289e-07 -1.7089069e-06 7.2643598e-07 -2.9244773e-07 -0.0065719706 0 10488900 -0.0065719725 -0.0065719725 -4.1430781e-07 -1.6733361e-06 7.1202576e-07 -2.8161312e-07 -0.0065719725 0 10489000 -0.0065719744 -0.0065719744 -4.0406451e-07 -1.6386978e-06 6.9792816e-07 -2.7142385e-07 -0.0065719744 0 10489100 -0.0065719762 -0.0065719762 -3.9422275e-07 -1.6049655e-06 6.84138e-07 -2.618407e-07 -0.0065719762 0 10489200 -0.006571978 -0.006571978 -3.8476333e-07 -1.5721133e-06 6.7065011e-07 -2.5282681e-07 -0.006571978 0 10489300 -0.0065719798 -0.0065719798 -3.7566814e-07 -1.540116e-06 6.5745919e-07 -2.443476e-07 -0.0065719798 0 10489400 -0.0065719815 -0.0065719815 -3.6691998e-07 -1.5089494e-06 6.4455996e-07 -2.3637053e-07 -0.0065719815 0 10489500 -0.0065719831 -0.0065719831 -3.5850257e-07 -1.4785898e-06 6.3194712e-07 -2.2886506e-07 -0.0065719831 0 10489600 -0.0065719847 -0.0065719847 -3.5040051e-07 -1.4490143e-06 6.1961533e-07 -2.2180254e-07 -0.0065719847 0 10489700 -0.0065719863 -0.0065719863 -3.4259919e-07 -1.4202008e-06 6.0755929e-07 -2.1515601e-07 -0.0065719863 0 10489800 -0.0065719879 -0.0065719879 -3.3508476e-07 -1.3921278e-06 5.9577366e-07 -2.0890015e-07 -0.0065719879 0 10489900 -0.0065719894 -0.0065719894 -3.2784412e-07 -1.3647743e-06 5.8425317e-07 -2.0301119e-07 -0.0065719894 0 10490000 -0.0065719908 -0.0065719908 -3.2086482e-07 -1.3381202e-06 5.7299252e-07 -1.9746681e-07 -0.0065719908 0 10490100 -0.0065719923 -0.0065719923 -3.1413506e-07 -1.3121457e-06 5.6198649e-07 -1.9224602e-07 -0.0065719923 0 10490200 -0.0065719937 -0.0065719937 -3.0764367e-07 -1.2868318e-06 5.5122987e-07 -1.8732911e-07 -0.0065719937 0 10490300 -0.0065719951 -0.0065719951 -3.0138001e-07 -1.2621599e-06 5.4071749e-07 -1.8269759e-07 -0.0065719951 0 10490400 -0.0065719964 -0.0065719964 -2.9533402e-07 -1.2381122e-06 5.3044425e-07 -1.7833406e-07 -0.0065719964 0 10490500 -0.0065719977 -0.0065719977 -2.8949612e-07 -1.2146712e-06 5.2040508e-07 -1.7422218e-07 -0.0065719977 0 10490600 -0.006571999 -0.006571999 -2.8385723e-07 -1.1918201e-06 5.1059498e-07 -1.7034661e-07 -0.006571999 0 10490700 -0.0065720003 -0.0065720003 -2.7840874e-07 -1.1695423e-06 5.0100901e-07 -1.6669294e-07 -0.0065720003 0 10490800 -0.0065720016 -0.0065720016 -2.7314244e-07 -1.147822e-06 4.9164229e-07 -1.6324764e-07 -0.0065720016 0 10490900 -0.0065720028 -0.0065720028 -2.6805055e-07 -1.1266437e-06 4.8248999e-07 -1.5999797e-07 -0.0065720028 0 10491000 -0.006572004 -0.006572004 -2.6312567e-07 -1.1059924e-06 4.7354737e-07 -1.5693201e-07 -0.006572004 0 10491100 -0.0065720052 -0.0065720052 -2.5836075e-07 -1.0858535e-06 4.6480976e-07 -1.5403852e-07 -0.0065720052 0 10491200 -0.0065720063 -0.0065720063 -2.5374911e-07 -1.0662129e-06 4.5627255e-07 -1.5130696e-07 -0.0065720063 0 10491300 -0.0065720074 -0.0065720074 -2.4928439e-07 -1.0470569e-06 4.479312e-07 -1.4872745e-07 -0.0065720074 0 10491400 -0.0065720086 -0.0065720086 -2.4496051e-07 -1.0283721e-06 4.3978126e-07 -1.4629066e-07 -0.0065720086 0 10491500 -0.0065720097 -0.0065720097 -2.4077172e-07 -1.0101457e-06 4.3181836e-07 -1.4398787e-07 -0.0065720097 0 10491600 -0.0065720107 -0.0065720107 -2.3671254e-07 -9.923649e-07 4.2403818e-07 -1.4181089e-07 -0.0065720107 0 10491700 -0.0065720118 -0.0065720118 -2.3277772e-07 -9.7501767e-07 4.164365e-07 -1.3975199e-07 -0.0065720118 0 10491800 -0.0065720129 -0.0065720129 -2.289623e-07 -9.5809212e-07 4.0900916e-07 -1.3780395e-07 -0.0065720129 0 10491900 -0.0065720139 -0.0065720139 -2.2526154e-07 -9.4157674e-07 4.0175209e-07 -1.3595996e-07 -0.0065720139 0 10492000 -0.0065720149 -0.0065720149 -2.216709e-07 -9.2546036e-07 3.9466131e-07 -1.3421365e-07 -0.0065720149 0 10492100 -0.0065720159 -0.0065720159 -2.1818609e-07 -9.0973213e-07 3.8773289e-07 -1.3255902e-07 -0.0065720159 0 10492200 -0.0065720169 -0.0065720169 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-0.0065720252 -1.8834035e-07 -7.7162245e-07 3.2657194e-07 -1.1997054e-07 -0.0065720252 0 10493200 -0.006572026 -0.006572026 -1.8578555e-07 -7.5953069e-07 3.2119287e-07 -1.1901884e-07 -0.006572026 0 10493300 -0.0065720269 -0.0065720269 -1.8329786e-07 -7.4771875e-07 3.1593508e-07 -1.1810989e-07 -0.0065720269 0 10493400 -0.0065720277 -0.0065720277 -1.8087488e-07 -7.3617919e-07 3.107956e-07 -1.1724104e-07 -0.0065720277 0 10493500 -0.0065720286 -0.0065720286 -1.7851435e-07 -7.2490478e-07 3.0577154e-07 -1.1640981e-07 -0.0065720286 0 10493600 -0.0065720294 -0.0065720294 -1.762141e-07 -7.1388849e-07 3.0086008e-07 -1.1561389e-07 -0.0065720294 0 10493700 -0.0065720302 -0.0065720302 -1.7397204e-07 -7.0312351e-07 2.9605848e-07 -1.1485108e-07 -0.0065720302 0 10493800 -0.006572031 -0.006572031 -1.7178616e-07 -6.9260317e-07 2.9136403e-07 -1.1411934e-07 -0.006572031 0 10493900 -0.0065720318 -0.0065720318 -1.6965457e-07 -6.8232106e-07 2.867741e-07 -1.1341675e-07 -0.0065720318 0 10494000 -0.0065720326 -0.0065720326 -1.6757541e-07 -6.7227089e-07 2.8228615e-07 -1.1274149e-07 -0.0065720326 0 10494100 -0.0065720334 -0.0065720334 -1.6554693e-07 -6.6244658e-07 2.7789766e-07 -1.1209188e-07 -0.0065720334 0 10494200 -0.0065720342 -0.0065720342 -1.6356745e-07 -6.5284221e-07 2.7360619e-07 -1.1146632e-07 -0.0065720342 0 10494300 -0.0065720349 -0.0065720349 -1.6163534e-07 -6.4345203e-07 2.6940935e-07 -1.1086335e-07 -0.0065720349 0 10494400 -0.0065720357 -0.0065720357 -1.5974905e-07 -6.3427044e-07 2.6530482e-07 -1.1028153e-07 -0.0065720357 0 10494500 -0.0065720364 -0.0065720364 -1.579071e-07 -6.2529202e-07 2.6129032e-07 -1.097196e-07 -0.0065720364 0 10494600 -0.0065720372 -0.0065720372 -1.5610804e-07 -6.1651148e-07 2.5736366e-07 -1.091763e-07 -0.0065720372 0 10494700 -0.0065720379 -0.0065720379 -1.5435051e-07 -6.079237e-07 2.5352264e-07 -1.0865047e-07 -0.0065720379 0 10494800 -0.0065720387 -0.0065720387 -1.5263318e-07 -5.9952367e-07 2.4976518e-07 -1.0814106e-07 -0.0065720387 0 10494900 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10495800 -0.0065720456 -0.0065720456 -1.3741465e-07 -5.2484685e-07 2.1635804e-07 -1.0375515e-07 -0.0065720456 0 10495900 -0.0065720463 -0.0065720463 -1.3606564e-07 -5.1821992e-07 2.1339463e-07 -1.0337163e-07 -0.0065720463 0 10496000 -0.0065720469 -0.0065720469 -1.3474441e-07 -5.1173063e-07 2.1049323e-07 -1.0299582e-07 -0.0065720469 0 10496100 -0.0065720476 -0.0065720476 -1.3345016e-07 -5.0537554e-07 2.0765232e-07 -1.0262725e-07 -0.0065720476 0 10496200 -0.0065720482 -0.0065720482 -1.3218212e-07 -4.991513e-07 2.0487043e-07 -1.0226549e-07 -0.0065720482 0 10496300 -0.0065720489 -0.0065720489 -1.3093955e-07 -4.930546e-07 2.0214611e-07 -1.0191015e-07 -0.0065720489 0 10496400 -0.0065720495 -0.0065720495 -1.2972173e-07 -4.8708228e-07 1.9947795e-07 -1.0156085e-07 -0.0065720495 0 10496500 -0.0065720502 -0.0065720502 -1.2852795e-07 -4.8123124e-07 1.9686461e-07 -1.0121721e-07 -0.0065720502 0 10496600 -0.0065720508 -0.0065720508 -1.2735754e-07 -4.7549843e-07 1.9430475e-07 -1.0087894e-07 -0.0065720508 0 10496700 -0.0065720514 -0.0065720514 -1.2620988e-07 -4.6988097e-07 1.9179705e-07 -1.0054572e-07 -0.0065720514 0 10496800 -0.006572052 -0.006572052 -1.2508432e-07 -4.6437598e-07 1.8934026e-07 -1.0021725e-07 -0.006572052 0 10496900 -0.0065720526 -0.0065720526 -1.2398026e-07 -4.5898068e-07 1.8693316e-07 -9.9893267e-08 -0.0065720526 0 10497000 -0.0065720533 -0.0065720533 -1.2289712e-07 -4.5369238e-07 1.8457454e-07 -9.9573525e-08 -0.0065720533 0 10497100 -0.0065720539 -0.0065720539 -1.2183434e-07 -4.4850846e-07 1.8226323e-07 -9.925778e-08 -0.0065720539 0 10497119 -0.006572054 -0.006572054 -1.2163467e-07 -4.4753511e-07 1.8182933e-07 -9.9198222e-08 -0.006572054 0 Loop time of 43.7614 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657192120407 -0.00657205397258 -0.00657205397863 Force two-norm initial, final = 2.82121e-05 2.45851e-06 Force max component initial, final = 2.04369e-05 5.3515e-07 Final line search alpha, max atom move = 1 5.3515e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1538 | 1.1538 | 1.1538 | 0.0 | 2.64 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.031182 | 0.031182 | 0.031182 | 0.0 | 0.07 Other | | 3.089 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10497119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10497119 -0.0065735052 -0.0065735052 -0.0019126925 0.0056139965 -0.0054572459 -0.005894828 -0.0065735052 0 10497200 -0.0065735124 -0.0065735124 -4.3333493e-07 5.0860212e-05 -4.331969e-05 -8.8405274e-06 -0.0065735124 0 10497300 -0.0065735148 -0.0065735148 -4.3201598e-07 -7.1075842e-07 -9.4807758e-08 -4.9048175e-07 -0.0065735148 0 10497400 -0.0065735171 -0.0065735171 -4.1978619e-07 -8.2713951e-07 3.6473526e-08 -4.6869259e-07 -0.0065735171 0 10497500 -0.0065735194 -0.0065735194 -4.0802455e-07 -8.0915779e-07 3.6870414e-08 -4.5178626e-07 -0.0065735194 0 10497600 -0.0065735216 -0.0065735216 -3.9678354e-07 -7.9133379e-07 3.6826176e-08 -4.3584303e-07 -0.0065735216 0 10497700 -0.0065735238 -0.0065735238 -3.8603627e-07 -7.74023e-07 3.6718342e-08 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-0.0065736164 0 10506700 -0.0065736171 -0.0065736171 -1.0783133e-07 -1.8818294e-07 1.221438e-09 -1.3653247e-07 -0.0065736171 0 10506800 -0.0065736177 -0.0065736177 -1.0706239e-07 -1.8626153e-07 1.0568915e-09 -1.3598251e-07 -0.0065736177 0 10506900 -0.0065736183 -0.0065736183 -1.0630661e-07 -1.8437684e-07 8.961954e-10 -1.3543917e-07 -0.0065736183 0 10507000 -0.0065736189 -0.0065736189 -1.0556363e-07 -1.8252795e-07 7.3929726e-10 -1.3490222e-07 -0.0065736189 0 10507100 -0.0065736196 -0.0065736196 -1.0483312e-07 -1.80714e-07 5.8610024e-10 -1.3437145e-07 -0.0065736196 0 10507119 -0.0065736197 -0.0065736197 -1.0469571e-07 -1.8037324e-07 5.5740166e-10 -1.3427129e-07 -0.0065736197 0 Loop time of 43.7692 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657350521858 -0.00657361966555 -0.00657361967172 Force two-norm initial, final = 2.63418e-05 2.48435e-06 Force max component initial, final = 1.55535e-05 5.13222e-07 Final line search alpha, max atom move = 1 5.13222e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.58 | 39.58 | 39.58 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1492 | 1.1492 | 1.1492 | 0.0 | 2.63 Output | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.05 Modify | 0.051646 | 0.051646 | 0.051646 | 0.0 | 0.12 Other | | 2.965 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10507119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10507119 -0.0065743398 -0.0065743398 -0.00094342578 0.0051286254 -0.0054469206 -0.0025119822 -0.0065743398 0 10507200 -0.0065743444 -0.0065743444 -1.8508364e-07 4.7166872e-05 -4.3694322e-05 -4.0278007e-06 -0.0065743444 0 10507300 -0.0065743455 -0.0065743455 -1.886668e-07 2.4069054e-07 -5.8557962e-07 -2.2111132e-07 -0.0065743455 0 10507400 -0.0065743465 -0.0065743465 -1.8524432e-07 1.1145244e-07 -4.532585e-07 -2.139269e-07 -0.0065743465 0 10507500 -0.0065743476 -0.0065743476 -1.8190882e-07 1.0877768e-07 -4.441701e-07 -2.1033402e-07 -0.0065743476 0 10507600 -0.0065743486 -0.0065743486 -1.7870081e-07 1.0650013e-07 -4.3566418e-07 -2.0693837e-07 -0.0065743486 0 10507700 -0.0065743496 -0.0065743496 -1.7561417e-07 1.0427063e-07 -4.2739084e-07 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-0.0065743954 -9.1785148e-08 3.0519941e-08 -1.718079e-07 -1.3406749e-07 -0.0065743954 0 10514100 -0.006574396 -0.006574396 -9.1212298e-08 3.0007997e-08 -1.7003385e-07 -1.3361104e-07 -0.006574396 0 10514200 -0.0065743965 -0.0065743965 -9.0649192e-08 2.9507346e-08 -1.6829564e-07 -1.3315928e-07 -0.0065743965 0 10514300 -0.0065743971 -0.0065743971 -9.0095573e-08 2.9017681e-08 -1.6659234e-07 -1.3271206e-07 -0.0065743971 0 10514400 -0.0065743977 -0.0065743977 -8.9551176e-08 2.8538738e-08 -1.6492305e-07 -1.3226921e-07 -0.0065743977 0 10514500 -0.0065743982 -0.0065743982 -8.9015747e-08 2.8070245e-08 -1.632869e-07 -1.3183059e-07 -0.0065743982 0 10514600 -0.0065743988 -0.0065743988 -8.8489044e-08 2.7611944e-08 -1.6168304e-07 -1.3139604e-07 -0.0065743988 0 10514700 -0.0065743994 -0.0065743994 -8.7970837e-08 2.716358e-08 -1.6011066e-07 -1.3096543e-07 -0.0065743994 0 10514800 -0.0065743999 -0.0065743999 -8.7460893e-08 2.6724906e-08 -1.5856895e-07 -1.3053863e-07 -0.0065743999 0 10514900 -0.0065744005 -0.0065744005 -8.6958998e-08 2.6295677e-08 -1.5705715e-07 -1.3011552e-07 -0.0065744005 0 10515000 -0.006574401 -0.006574401 -8.6464947e-08 2.5875656e-08 -1.5557449e-07 -1.29696e-07 -0.006574401 0 10515100 -0.0065744016 -0.0065744016 -8.5978532e-08 2.5464623e-08 -1.5412026e-07 -1.2927995e-07 -0.0065744016 0 10515200 -0.0065744021 -0.0065744021 -8.5499556e-08 2.5062346e-08 -1.5269373e-07 -1.2886729e-07 -0.0065744021 0 10515300 -0.0065744026 -0.0065744026 -8.5027831e-08 2.4668611e-08 -1.5129421e-07 -1.284579e-07 -0.0065744026 0 10515400 -0.0065744032 -0.0065744032 -8.4563178e-08 2.4283199e-08 -1.4992103e-07 -1.2805171e-07 -0.0065744032 0 10515500 -0.0065744037 -0.0065744037 -8.4105414e-08 2.3905915e-08 -1.4857354e-07 -1.2764861e-07 -0.0065744037 0 10515600 -0.0065744043 -0.0065744043 -8.3654366e-08 2.3536567e-08 -1.4725111e-07 -1.2724855e-07 -0.0065744043 0 10515700 -0.0065744048 -0.0065744048 -8.3209886e-08 2.3174921e-08 -1.4595312e-07 -1.2685146e-07 -0.0065744048 0 10515800 -0.0065744053 -0.0065744053 -8.2771797e-08 2.2820817e-08 -1.4467896e-07 -1.2645724e-07 -0.0065744053 0 10515900 -0.0065744058 -0.0065744058 -8.2339949e-08 2.2474064e-08 -1.4342806e-07 -1.2606585e-07 -0.0065744058 0 10516000 -0.0065744064 -0.0065744064 -8.1914196e-08 2.2134481e-08 -1.4219985e-07 -1.2567722e-07 -0.0065744064 0 10516100 -0.0065744069 -0.0065744069 -8.1494392e-08 2.1801888e-08 -1.4099378e-07 -1.2529129e-07 -0.0065744069 0 10516200 -0.0065744074 -0.0065744074 -8.1080389e-08 2.1476128e-08 -1.398093e-07 -1.2490799e-07 -0.0065744074 0 10516300 -0.0065744079 -0.0065744079 -8.0672069e-08 2.1157004e-08 -1.3864592e-07 -1.2452729e-07 -0.0065744079 0 10516400 -0.0065744084 -0.0065744084 -8.0269284e-08 2.0844378e-08 -1.375031e-07 -1.2414913e-07 -0.0065744084 0 10516500 -0.006574409 -0.006574409 -7.9871908e-08 2.0538088e-08 -1.3638036e-07 -1.2377345e-07 -0.006574409 0 10516600 -0.0065744095 -0.0065744095 -7.9479827e-08 2.0237972e-08 -1.3527723e-07 -1.2340023e-07 -0.0065744095 0 10516700 -0.00657441 -0.00657441 -7.9092918e-08 1.9943884e-08 -1.3419323e-07 -1.230294e-07 -0.00657441 0 10516800 -0.0065744105 -0.0065744105 -7.8711071e-08 1.9655675e-08 -1.3312793e-07 -1.2266096e-07 -0.0065744105 0 10516900 -0.006574411 -0.006574411 -7.8334155e-08 1.9373209e-08 -1.3208085e-07 -1.2229483e-07 -0.006574411 0 10517000 -0.0065744115 -0.0065744115 -7.7962081e-08 1.9096342e-08 -1.310516e-07 -1.2193099e-07 -0.0065744115 0 10517100 -0.006574412 -0.006574412 -7.7594725e-08 1.8824944e-08 -1.3003972e-07 -1.215694e-07 -0.006574412 0 10517119 -0.0065744121 -0.0065744121 -7.7525462e-08 1.8773977e-08 -1.2984941e-07 -1.2150095e-07 -0.0065744121 0 Loop time of 43.5576 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657433982476 -0.0065744120956 -0.00657441210061 Force two-norm initial, final = 2.10833e-05 2.23784e-06 Force max component initial, final = 1.43698e-05 4.07976e-07 Final line search alpha, max atom move = 1 4.07976e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.255 | 39.255 | 39.255 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96586 | 0.96586 | 0.96586 | 0.0 | 2.22 Output | 0.0034897 | 0.0034897 | 0.0034897 | 0.0 | 0.01 Modify | 0.088317 | 0.088317 | 0.088317 | 0.0 | 0.20 Other | | 3.244 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10517119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10517119 -0.006573782 -0.006573782 0.00085298528 0.0051033407 -0.0050735954 0.0025292106 -0.006573782 0 10517200 -0.0065737858 -0.0065737858 -3.0793477e-08 4.1108881e-05 -4.3567603e-05 2.3663413e-06 -0.0065737858 0 10517300 -0.0065737864 -0.0065737864 -4.4612934e-08 -1.4666073e-07 2.2405913e-07 -2.1123721e-07 -0.0065737864 0 10517400 -0.0065737869 -0.0065737869 -4.4331095e-08 -2.5441371e-07 3.2605933e-07 -2.046389e-07 -0.0065737869 0 10517500 -0.0065737874 -0.0065737874 -4.4066183e-08 -2.4540521e-07 3.1320669e-07 -2.0000003e-07 -0.0065737874 0 10517600 -0.0065737879 -0.0065737879 -4.3836744e-08 -2.3637865e-07 3.0045004e-07 -1.9558162e-07 -0.0065737879 0 10517700 -0.0065737884 -0.0065737884 -4.3639778e-08 -2.2764592e-07 2.8808973e-07 -1.9136314e-07 -0.0065737884 0 10517800 -0.0065737889 -0.0065737889 -4.3472432e-08 -2.1919771e-07 2.7611427e-07 -1.8733385e-07 -0.0065737889 0 10517900 -0.0065737894 -0.0065737894 -4.3332096e-08 -2.1102426e-07 2.6451166e-07 -1.8348369e-07 -0.0065737894 0 10518000 -0.0065737899 -0.0065737899 -4.3216326e-08 -2.0311613e-07 2.5327031e-07 -1.7980316e-07 -0.0065737899 0 10518100 -0.0065737903 -0.0065737903 -4.312286e-08 -1.9546424e-07 2.4237896e-07 -1.762833e-07 -0.0065737903 0 10518200 -0.0065737908 -0.0065737908 -4.3049628e-08 -1.8805988e-07 2.3182672e-07 -1.7291572e-07 -0.0065737908 0 10518300 -0.0065737913 -0.0065737913 -4.2994689e-08 -1.8089462e-07 2.2160302e-07 -1.6969247e-07 -0.0065737913 0 10518400 -0.0065737917 -0.0065737917 -4.2956261e-08 -1.7396035e-07 2.1169765e-07 -1.6660608e-07 -0.0065737917 0 10518500 -0.0065737922 -0.0065737922 -4.2932693e-08 -1.6724927e-07 2.0210068e-07 -1.6364949e-07 -0.0065737922 0 10518600 -0.0065737926 -0.0065737926 -4.2922463e-08 -1.6075386e-07 1.9280254e-07 -1.6081607e-07 -0.0065737926 0 10518700 -0.0065737931 -0.0065737931 -4.2924159e-08 -1.5446685e-07 1.837939e-07 -1.5809953e-07 -0.0065737931 0 10518800 -0.0065737935 -0.0065737935 -4.2936492e-08 -1.4838127e-07 1.7506577e-07 -1.5549398e-07 -0.0065737935 0 10518900 -0.0065737939 -0.0065737939 -4.2958248e-08 -1.4249037e-07 1.6660943e-07 -1.529938e-07 -0.0065737939 0 10519000 -0.0065737943 -0.0065737943 -4.2988341e-08 -1.3678767e-07 1.5841641e-07 -1.5059376e-07 -0.0065737943 0 10519100 -0.0065737948 -0.0065737948 -4.3025742e-08 -1.3126688e-07 1.5047853e-07 -1.4828887e-07 -0.0065737948 0 10519200 -0.0065737952 -0.0065737952 -4.306953e-08 -1.2592198e-07 1.4278785e-07 -1.4607445e-07 -0.0065737952 0 10519300 -0.0065737956 -0.0065737956 -4.3118833e-08 -1.2074714e-07 1.353367e-07 -1.4394606e-07 -0.0065737956 0 10519400 -0.006573796 -0.006573796 -4.3172868e-08 -1.1573674e-07 1.2811763e-07 -1.4189949e-07 -0.006573796 0 10519500 -0.0065737964 -0.0065737964 -4.3230907e-08 -1.1088535e-07 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6.7212192e-08 -1.2516104e-07 -0.0065737999 0 10520500 -0.0065738003 -0.0065738003 -4.3910166e-08 -7.0052077e-08 6.2116703e-08 -1.2379512e-07 -0.0065738003 0 10520600 -0.0065738007 -0.0065738007 -4.3978928e-08 -6.664173e-08 5.7180276e-08 -1.2247533e-07 -0.0065738007 0 10520700 -0.0065738011 -0.0065738011 -4.4046649e-08 -6.3338325e-08 5.239799e-08 -1.2119961e-07 -0.0065738011 0 10520800 -0.0065738014 -0.0065738014 -4.4113125e-08 -6.0138424e-08 4.776509e-08 -1.1996604e-07 -0.0065738014 0 10520900 -0.0065738018 -0.0065738018 -4.417817e-08 -5.7038728e-08 4.3276952e-08 -1.1877273e-07 -0.0065738018 0 10521000 -0.0065738022 -0.0065738022 -4.4241611e-08 -5.403601e-08 3.8929126e-08 -1.1761795e-07 -0.0065738022 0 10521100 -0.0065738025 -0.0065738025 -4.4303317e-08 -5.1127188e-08 3.4717264e-08 -1.1650003e-07 -0.0065738025 0 10521200 -0.0065738029 -0.0065738029 -4.4363151e-08 -4.8309265e-08 3.0637193e-08 -1.1541738e-07 -0.0065738029 0 10521300 -0.0065738033 -0.0065738033 -4.4421004e-08 -4.5579351e-08 2.6684842e-08 -1.143685e-07 -0.0065738033 0 10521400 -0.0065738036 -0.0065738036 -4.4476773e-08 -4.2934646e-08 2.2856284e-08 -1.1335196e-07 -0.0065738036 0 10521500 -0.006573804 -0.006573804 -4.4530388e-08 -4.0372458e-08 1.9147691e-08 -1.123664e-07 -0.006573804 0 10521600 -0.0065738044 -0.0065738044 -4.4581758e-08 -3.7890153e-08 1.555541e-08 -1.1141053e-07 -0.0065738044 0 10521700 -0.0065738047 -0.0065738047 -4.4630833e-08 -3.5485221e-08 1.2075834e-08 -1.1048311e-07 -0.0065738047 0 10521800 -0.0065738051 -0.0065738051 -4.4677565e-08 -3.3155222e-08 8.7055113e-09 -1.0958298e-07 -0.0065738051 0 10521900 -0.0065738054 -0.0065738054 -4.4721916e-08 -3.0897796e-08 5.4410903e-09 -1.0870904e-07 -0.0065738054 0 10522000 -0.0065738058 -0.0065738058 -4.4763848e-08 -2.8710655e-08 2.2793188e-09 -1.0786021e-07 -0.0065738058 0 10522100 -0.0065738061 -0.0065738061 -4.480334e-08 -2.6591589e-08 -7.8294905e-10 -1.0703548e-07 -0.0065738061 0 10522200 -0.0065738065 -0.0065738065 -4.4840379e-08 -2.4538471e-08 -3.7487687e-09 -1.062339e-07 -0.0065738065 0 10522300 -0.0065738068 -0.0065738068 -4.4874956e-08 -2.2549231e-08 -6.6210804e-09 -1.0545456e-07 -0.0065738068 0 10522400 -0.0065738072 -0.0065738072 -4.4907059e-08 -2.0621862e-08 -9.4027565e-09 -1.0469656e-07 -0.0065738072 0 10522500 -0.0065738075 -0.0065738075 -4.4936704e-08 -1.8754454e-08 -1.2096576e-08 -1.0395908e-07 -0.0065738075 0 10522600 -0.0065738079 -0.0065738079 -4.4963892e-08 -1.6945121e-08 -1.4705211e-08 -1.0324134e-07 -0.0065738079 0 10522700 -0.0065738082 -0.0065738082 -4.4988634e-08 -1.519206e-08 -1.7231269e-08 -1.0254257e-07 -0.0065738082 0 10522800 -0.0065738086 -0.0065738086 -4.5010942e-08 -1.3493524e-08 -1.9677267e-08 -1.0186204e-07 -0.0065738086 0 10522900 -0.0065738089 -0.0065738089 -4.5030851e-08 -1.1847823e-08 -2.2045657e-08 -1.0119907e-07 -0.0065738089 0 10523000 -0.0065738093 -0.0065738093 -4.5048363e-08 -1.0253302e-08 -2.4338791e-08 -1.00553e-07 -0.0065738093 0 10523100 -0.0065738096 -0.0065738096 -4.5063523e-08 -8.7084051e-09 -2.6558982e-08 -9.9923183e-08 -0.0065738096 0 10523200 -0.0065738099 -0.0065738099 -4.5076343e-08 -7.2115709e-09 -2.8708426e-08 -9.9309031e-08 -0.0065738099 0 10523300 -0.0065738103 -0.0065738103 -4.5086873e-08 -5.7613422e-09 -3.0789299e-08 -9.8709977e-08 -0.0065738103 0 10523400 -0.0065738106 -0.0065738106 -4.5095123e-08 -4.3562537e-09 -3.2803664e-08 -9.812545e-08 -0.0065738106 0 10523500 -0.006573811 -0.006573811 -4.5101153e-08 -2.9949408e-09 -3.4753565e-08 -9.7554953e-08 -0.006573811 0 10523600 -0.0065738113 -0.0065738113 -4.5104972e-08 -1.6760368e-09 -3.6640939e-08 -9.6997939e-08 -0.0065738113 0 10523700 -0.0065738116 -0.0065738116 -4.5106644e-08 -3.9825914e-10 -3.8467703e-08 -9.645397e-08 -0.0065738116 0 10523800 -0.006573812 -0.006573812 -4.5106177e-08 8.3967561e-10 -4.0235669e-08 -9.5922539e-08 -0.006573812 0 10523900 -0.0065738123 -0.0065738123 -4.510365e-08 2.0389565e-09 -4.1946646e-08 -9.5403261e-08 -0.0065738123 0 10524000 -0.0065738126 -0.0065738126 -4.5099072e-08 3.200796e-09 -4.3602346e-08 -9.4895667e-08 -0.0065738126 0 10524100 -0.006573813 -0.006573813 -4.5092491e-08 4.3263262e-09 -4.5204437e-08 -9.4399363e-08 -0.006573813 0 10524200 -0.0065738133 -0.0065738133 -4.5083951e-08 5.4166528e-09 -4.6754546e-08 -9.3913959e-08 -0.0065738133 0 10524300 -0.0065738136 -0.0065738136 -4.5073492e-08 6.4728602e-09 -4.8254245e-08 -9.3439092e-08 -0.0065738136 0 10524400 -0.006573814 -0.006573814 -4.5061166e-08 7.4959732e-09 -4.9705064e-08 -9.2974407e-08 -0.006573814 0 10524500 -0.0065738143 -0.0065738143 -4.5047003e-08 8.4869964e-09 -5.1108459e-08 -9.2519547e-08 -0.0065738143 0 10524600 -0.0065738146 -0.0065738146 -4.5031052e-08 9.4469139e-09 -5.2465876e-08 -9.2074194e-08 -0.0065738146 0 10524700 -0.0065738149 -0.0065738149 -4.5013355e-08 1.0376664e-08 -5.3778701e-08 -9.1638027e-08 -0.0065738149 0 10524800 -0.0065738153 -0.0065738153 -4.4993944e-08 1.1277168e-08 -5.5048264e-08 -9.1210736e-08 -0.0065738153 0 10524900 -0.0065738156 -0.0065738156 -4.4972874e-08 1.2149306e-08 -5.6275881e-08 -9.0792048e-08 -0.0065738156 0 10525000 -0.0065738159 -0.0065738159 -4.4950186e-08 1.2993926e-08 -5.7462808e-08 -9.0381677e-08 -0.0065738159 0 10525100 -0.0065738162 -0.0065738162 -4.492592e-08 1.3811861e-08 -5.8610268e-08 -8.9979352e-08 -0.0065738162 0 10525200 -0.0065738166 -0.0065738166 -4.4900103e-08 1.4603938e-08 -5.971944e-08 -8.9584808e-08 -0.0065738166 0 10525300 -0.0065738169 -0.0065738169 -4.4872798e-08 1.5370903e-08 -6.0791491e-08 -8.9197808e-08 -0.0065738169 0 10525400 -0.0065738172 -0.0065738172 -4.4844027e-08 1.6113534e-08 -6.1827511e-08 -8.8818105e-08 -0.0065738172 0 10525500 -0.0065738175 -0.0065738175 -4.4813843e-08 1.6832559e-08 -6.2828608e-08 -8.8445481e-08 -0.0065738175 0 10525600 -0.0065738178 -0.0065738178 -4.4782272e-08 1.7528682e-08 -6.3795796e-08 -8.8079702e-08 -0.0065738178 0 10525700 -0.0065738182 -0.0065738182 -4.4749371e-08 1.8202586e-08 -6.4730118e-08 -8.772058e-08 -0.0065738182 0 10525800 -0.0065738185 -0.0065738185 -4.4715158e-08 1.8854948e-08 -6.5632539e-08 -8.7367882e-08 -0.0065738185 0 10525900 -0.0065738188 -0.0065738188 -4.4679687e-08 1.9486397e-08 -6.6504023e-08 -8.7021436e-08 -0.0065738188 0 10526000 -0.0065738191 -0.0065738191 -4.4642982e-08 2.0097571e-08 -6.73455e-08 -8.6681018e-08 -0.0065738191 0 10526100 -0.0065738194 -0.0065738194 -4.4605087e-08 2.068907e-08 -6.8157846e-08 -8.6346484e-08 -0.0065738194 0 10526200 -0.0065738197 -0.0065738197 -4.4566039e-08 2.1261473e-08 -6.8941949e-08 -8.6017642e-08 -0.0065738197 0 10526300 -0.0065738201 -0.0065738201 -4.4525867e-08 2.1815369e-08 -6.9698644e-08 -8.5694325e-08 -0.0065738201 0 10526400 -0.0065738204 -0.0065738204 -4.4484604e-08 2.2351297e-08 -7.0428746e-08 -8.5376363e-08 -0.0065738204 0 10526500 -0.0065738207 -0.0065738207 -4.444229e-08 2.2869787e-08 -7.1133048e-08 -8.5063609e-08 -0.0065738207 0 10526600 -0.006573821 -0.006573821 -4.439896e-08 2.3371366e-08 -7.181233e-08 -8.4755915e-08 -0.006573821 0 10526700 -0.0065738213 -0.0065738213 -4.4354632e-08 2.3856531e-08 -7.2467316e-08 -8.4453111e-08 -0.0065738213 0 10526800 -0.0065738216 -0.0065738216 -4.4309358e-08 2.4325757e-08 -7.309875e-08 -8.4155082e-08 -0.0065738216 0 10526900 -0.0065738219 -0.0065738219 -4.4263152e-08 2.4779539e-08 -7.3707316e-08 -8.3861679e-08 -0.0065738219 0 10527000 -0.0065738222 -0.0065738222 -4.4216049e-08 2.5218323e-08 -7.4293697e-08 -8.3572775e-08 -0.0065738222 0 10527100 -0.0065738225 -0.0065738225 -4.4168088e-08 2.5642539e-08 -7.485856e-08 -8.3288243e-08 -0.0065738225 0 10527119 -0.0065738226 -0.0065738226 -4.415888e-08 2.5721536e-08 -7.4963499e-08 -8.3234678e-08 -0.0065738226 0 Loop time of 43.57 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657378198912 -0.00657382260523 -0.00657382260832 Force two-norm initial, final = 2.02597e-05 1.75616e-06 Force max component initial, final = 1.34625e-05 3.02414e-07 Final line search alpha, max atom move = 1 3.02414e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.06 | 39.06 | 39.06 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1493 | 1.1493 | 1.1493 | 0.0 | 2.64 Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.01 Modify | 0.031165 | 0.031165 | 0.031165 | 0.0 | 0.07 Other | | 3.326 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10527119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10527119 -0.0065716836 -0.0065716836 0.00281327 0.0044197865 -0.0045775513 0.0085975748 -0.0065716836 0 10527200 -0.0065716912 -0.0065716912 -6.5240058e-08 2.874778e-05 -3.8551681e-05 9.6081807e-06 -0.0065716912 0 10527300 -0.0065716938 -0.0065716938 -8.5578212e-08 -1.9821078e-06 2.9837174e-06 -1.2583443e-06 -0.0065716938 0 10527400 -0.0065716963 -0.0065716963 -7.5811053e-08 -2.0144572e-06 2.9926835e-06 -1.2056595e-06 -0.0065716963 0 10527500 -0.0065716986 -0.0065716986 -6.6829029e-08 -1.9529602e-06 2.9066618e-06 -1.1541887e-06 -0.0065716986 0 10527600 -0.0065717009 -0.0065717009 -5.8577726e-08 -1.8933745e-06 2.8230801e-06 -1.1054387e-06 -0.0065717009 0 10527700 -0.006571703 -0.006571703 -5.1004415e-08 -1.8358786e-06 2.7421061e-06 -1.0592407e-06 -0.006571703 0 10527800 -0.006571705 -0.006571705 -4.4060072e-08 -1.7803896e-06 2.6636545e-06 -1.0154452e-06 -0.006571705 0 10527900 -0.0065717069 -0.0065717069 -3.769907e-08 -1.7268274e-06 2.587642e-06 -9.7391187e-07 -0.0065717069 0 10528000 -0.0065717087 -0.0065717087 -3.1878992e-08 -1.6751158e-06 2.5139883e-06 -9.345095e-07 -0.0065717087 0 10528100 -0.0065717104 -0.0065717104 -2.6560373e-08 -1.6251819e-06 2.4426157e-06 -8.9711485e-07 -0.0065717104 0 10528200 -0.0065717121 -0.0065717121 -2.1706517e-08 -1.5769563e-06 2.3734493e-06 -8.6161247e-07 -0.0065717121 0 10528300 -0.0065717136 -0.0065717136 -1.7283294e-08 -1.5303725e-06 2.3064166e-06 -8.2789397e-07 -0.0065717136 0 10528400 -0.0065717151 -0.0065717151 -1.3258966e-08 -1.485367e-06 2.2414478e-06 -7.9585773e-07 -0.0065717151 0 10528500 -0.0065717166 -0.0065717166 -9.6040234e-09 -1.4418789e-06 2.1784752e-06 -7.6540837e-07 -0.0065717166 0 10528600 -0.0065717179 -0.0065717179 -6.2910152e-09 -1.3998504e-06 2.1174337e-06 -7.3645637e-07 -0.0065717179 0 10528700 -0.0065717192 -0.0065717192 -3.2944413e-09 -1.3592257e-06 2.0582601e-06 -7.0891769e-07 -0.0065717192 0 10528800 -0.0065717205 -0.0065717205 -5.9057596e-10 -1.3199519e-06 2.0008935e-06 -6.827134e-07 -0.0065717205 0 10528900 -0.0065717216 -0.0065717216 1.8426152e-09 -1.2819779e-06 1.9452752e-06 -6.5776939e-07 -0.0065717216 0 10529000 -0.0065717228 -0.0065717228 4.0256507e-09 -1.2452552e-06 1.8913482e-06 -6.3401601e-07 -0.0065717228 0 10529100 -0.0065717239 -0.0065717239 5.9775523e-09 -1.2097372e-06 1.8390577e-06 -6.1138787e-07 -0.0065717239 0 10529200 -0.0065717249 -0.0065717249 7.7160155e-09 -1.175379e-06 1.7883505e-06 -5.8982347e-07 -0.0065717249 0 10529300 -0.0065717259 -0.0065717259 9.2575111e-09 -1.142138e-06 1.7391755e-06 -5.6926495e-07 -0.0065717259 0 10529400 -0.0065717269 -0.0065717269 1.0617303e-08 -1.1099732e-06 1.6914831e-06 -5.4965799e-07 -0.0065717269 0 10529500 -0.0065717278 -0.0065717278 1.1809591e-08 -1.0788451e-06 1.6452253e-06 -5.3095144e-07 -0.0065717278 0 10529600 -0.0065717287 -0.0065717287 1.2847539e-08 -1.0487162e-06 1.6003561e-06 -5.1309722e-07 -0.0065717287 0 10529700 -0.0065717295 -0.0065717295 1.3743408e-08 -1.0195503e-06 1.5568306e-06 -4.9605004e-07 -0.0065717295 0 10529800 -0.0065717303 -0.0065717303 1.4508559e-08 -9.9131269e-07 1.5146056e-06 -4.7976728e-07 -0.0065717303 0 10529900 -0.0065717311 -0.0065717311 1.5153545e-08 -9.6397007e-07 1.4736395e-06 -4.6420884e-07 -0.0065717311 0 10530000 -0.0065717319 -0.0065717319 1.5688159e-08 -9.3749053e-07 1.4338919e-06 -4.4933693e-07 -0.0065717319 0 10530100 -0.0065717326 -0.0065717326 1.6121489e-08 -9.1184342e-07 1.3953238e-06 -4.3511596e-07 -0.0065717326 0 10530200 -0.0065717333 -0.0065717333 1.6461975e-08 -8.8699926e-07 1.3578976e-06 -4.2151238e-07 -0.0065717333 0 10530300 -0.006571734 -0.006571734 1.6717432e-08 -8.6292982e-07 1.3215767e-06 -4.0849458e-07 -0.006571734 0 10530400 -0.0065717346 -0.0065717346 1.6895109e-08 -8.3960792e-07 1.286326e-06 -3.9603276e-07 -0.0065717346 0 10530500 -0.0065717352 -0.0065717352 1.7001743e-08 -8.1700746e-07 1.2521115e-06 -3.8409881e-07 -0.0065717352 0 10530600 -0.0065717359 -0.0065717359 1.7043556e-08 -7.9510336e-07 1.2189003e-06 -3.7266624e-07 -0.0065717359 0 10530700 -0.0065717364 -0.0065717364 1.7026339e-08 -7.7387152e-07 1.1866605e-06 -3.6170999e-07 -0.0065717364 0 10530800 -0.006571737 -0.006571737 1.6955427e-08 -7.5328875e-07 1.1553615e-06 -3.5120648e-07 -0.006571737 0 10530900 -0.0065717376 -0.0065717376 1.6835777e-08 -7.3333278e-07 1.1249735e-06 -3.411334e-07 -0.0065717376 0 10531000 -0.0065717381 -0.0065717381 1.6671985e-08 -7.1398216e-07 1.0954678e-06 -3.314697e-07 -0.0065717381 0 10531100 -0.0065717386 -0.0065717386 1.6468297e-08 -6.9521627e-07 1.0668166e-06 -3.2219547e-07 -0.0065717386 0 10531200 -0.0065717391 -0.0065717391 1.6228621e-08 -6.7701528e-07 1.0389931e-06 -3.1329195e-07 -0.0065717391 0 10531300 -0.0065717396 -0.0065717396 1.5956595e-08 -6.593601e-07 1.0119712e-06 -3.0474135e-07 -0.0065717396 0 10531400 -0.0065717401 -0.0065717401 1.5655585e-08 -6.4223234e-07 9.8572596e-07 -2.9652686e-07 -0.0065717401 0 10531500 -0.0065717406 -0.0065717406 1.5328676e-08 -6.2561434e-07 9.6023297e-07 -2.8863261e-07 -0.0065717406 0 10531600 -0.006571741 -0.006571741 1.4978733e-08 -6.0948902e-07 9.3546879e-07 -2.8104357e-07 -0.006571741 0 10531700 -0.0065717415 -0.0065717415 1.4608404e-08 -5.9384001e-07 9.1141071e-07 -2.7374549e-07 -0.0065717415 0 10531800 -0.0065717419 -0.0065717419 1.4220111e-08 -5.7865151e-07 8.8803677e-07 -2.6672492e-07 -0.0065717419 0 10531900 -0.0065717423 -0.0065717423 1.3816108e-08 -5.6390829e-07 8.6532572e-07 -2.599691e-07 -0.0065717423 0 10532000 -0.0065717427 -0.0065717427 1.3398459e-08 -5.495957e-07 8.4325702e-07 -2.5346595e-07 -0.0065717427 0 10532100 -0.0065717431 -0.0065717431 1.296907e-08 -5.3569961e-07 8.2181081e-07 -2.47204e-07 -0.0065717431 0 10532200 -0.0065717435 -0.0065717435 1.2529681e-08 -5.2220639e-07 8.0096786e-07 -2.4117243e-07 -0.0065717435 0 10532300 -0.0065717439 -0.0065717439 1.2081908e-08 -5.0910291e-07 7.8070956e-07 -2.3536093e-07 -0.0065717439 0 10532400 -0.0065717443 -0.0065717443 1.1627225e-08 -4.9637654e-07 7.6101795e-07 -2.2975973e-07 -0.0065717443 0 10532500 -0.0065717446 -0.0065717446 1.1166984e-08 -4.8401506e-07 7.4187561e-07 -2.243596e-07 -0.0065717446 0 10532600 -0.006571745 -0.006571745 1.0702431e-08 -4.7200671e-07 7.2326573e-07 -2.1915173e-07 -0.006571745 0 10532700 -0.0065717453 -0.0065717453 1.0234696e-08 -4.6034013e-07 7.0517201e-07 -2.1412779e-07 -0.0065717453 0 10532800 -0.0065717457 -0.0065717457 9.7648208e-09 -4.4900439e-07 6.8757868e-07 -2.0927983e-07 -0.0065717457 0 10532900 -0.006571746 -0.006571746 9.2937487e-09 -4.3798893e-07 6.7047052e-07 -2.0460034e-07 -0.006571746 0 10533000 -0.0065717463 -0.0065717463 8.8223396e-09 -4.2728354e-07 6.5383273e-07 -2.0008218e-07 -0.0065717463 0 10533100 -0.0065717467 -0.0065717467 8.3513941e-09 -4.168784e-07 6.3765109e-07 -1.9571851e-07 -0.0065717467 0 10533200 -0.006571747 -0.006571747 7.8816148e-09 -4.0676401e-07 6.2191175e-07 -1.915029e-07 -0.006571747 0 10533300 -0.0065717473 -0.0065717473 7.4136506e-09 -3.9693122e-07 6.0660134e-07 -1.8742917e-07 -0.0065717473 0 10533400 -0.0065717476 -0.0065717476 6.9480845e-09 -3.8737118e-07 5.9170694e-07 -1.834915e-07 -0.0065717476 0 10533500 -0.0065717479 -0.0065717479 6.4854515e-09 -3.7807535e-07 5.77216e-07 -1.7968429e-07 -0.0065717479 0 10533600 -0.0065717482 -0.0065717482 6.0262249e-09 -3.6903549e-07 5.6311641e-07 -1.7600224e-07 -0.0065717482 0 10533700 -0.0065717485 -0.0065717485 5.5708333e-09 -3.6024363e-07 5.4939644e-07 -1.7244031e-07 -0.0065717485 0 10533800 -0.0065717488 -0.0065717488 5.1196504e-09 -3.5169209e-07 5.3604472e-07 -1.6899368e-07 -0.0065717488 0 10533900 -0.006571749 -0.006571749 4.6730345e-09 -3.4337342e-07 5.2305027e-07 -1.6565775e-07 -0.006571749 0 10534000 -0.0065717493 -0.0065717493 4.2312638e-09 -3.3528047e-07 5.1040243e-07 -1.6242817e-07 -0.0065717493 0 10534100 -0.0065717496 -0.0065717496 3.7946253e-09 -3.2740629e-07 4.9809091e-07 -1.5930075e-07 -0.0065717496 0 10534200 -0.0065717499 -0.0065717499 3.3633341e-09 -3.1974419e-07 4.8610571e-07 -1.5627152e-07 -0.0065717499 0 10534300 -0.0065717501 -0.0065717501 2.9376219e-09 -3.1228766e-07 4.7443719e-07 -1.5333666e-07 -0.0065717501 0 10534400 -0.0065717504 -0.0065717504 2.517643e-09 -3.0503049e-07 4.63076e-07 -1.5049258e-07 -0.0065717504 0 10534500 -0.0065717506 -0.0065717506 2.1035493e-09 -2.9796661e-07 4.5201305e-07 -1.477358e-07 -0.0065717506 0 10534600 -0.0065717509 -0.0065717509 1.6954809e-09 -2.9109017e-07 4.4123962e-07 -1.4506301e-07 -0.0065717509 0 10534700 -0.0065717511 -0.0065717511 1.2935291e-09 -2.8439552e-07 4.3074717e-07 -1.4247106e-07 -0.0065717511 0 10534800 -0.0065717514 -0.0065717514 8.9778569e-10 -2.7787718e-07 4.2052748e-07 -1.3995694e-07 -0.0065717514 0 10534900 -0.0065717516 -0.0065717516 5.0831797e-10 -2.7152989e-07 4.105726e-07 -1.3751775e-07 -0.0065717516 0 10535000 -0.0065717519 -0.0065717519 1.2518293e-10 -2.6534851e-07 4.0087479e-07 -1.3515073e-07 -0.0065717519 0 10535100 -0.0065717521 -0.0065717521 -2.515899e-10 -2.5932812e-07 3.914266e-07 -1.3285325e-07 -0.0065717521 0 10535200 -0.0065717524 -0.0065717524 -6.2197145e-10 -2.5346391e-07 3.8222078e-07 -1.3062278e-07 -0.0065717524 0 10535300 -0.0065717526 -0.0065717526 -9.8596163e-10 -2.4775129e-07 3.732503e-07 -1.2845689e-07 -0.0065717526 0 10535400 -0.0065717528 -0.0065717528 -1.3435481e-09 -2.4218575e-07 3.6450838e-07 -1.2635327e-07 -0.0065717528 0 10535500 -0.0065717531 -0.0065717531 -1.6947585e-09 -2.3676299e-07 3.5598843e-07 -1.2430972e-07 -0.0065717531 0 10535600 -0.0065717533 -0.0065717533 -2.0396016e-09 -2.3147877e-07 3.4768407e-07 -1.223241e-07 -0.0065717533 0 10535700 -0.0065717535 -0.0065717535 -2.378113e-09 -2.2632909e-07 3.3958912e-07 -1.2039437e-07 -0.0065717535 0 10535800 -0.0065717537 -0.0065717537 -2.7103246e-09 -2.2130998e-07 3.3169759e-07 -1.1851858e-07 -0.0065717537 0 10535900 -0.006571754 -0.006571754 -3.0362899e-09 -2.1641768e-07 3.2400368e-07 -1.1669487e-07 -0.006571754 0 10536000 -0.0065717542 -0.0065717542 -3.3560589e-09 -2.1164848e-07 3.1650176e-07 -1.1492145e-07 -0.0065717542 0 10536100 -0.0065717544 -0.0065717544 -3.6696758e-09 -2.0699885e-07 3.0918639e-07 -1.1319657e-07 -0.0065717544 0 10536200 -0.0065717546 -0.0065717546 -3.9772155e-09 -2.0246531e-07 3.0205227e-07 -1.1151861e-07 -0.0065717546 0 10536300 -0.0065717548 -0.0065717548 -4.2787396e-09 -1.9804454e-07 2.9509429e-07 -1.0988597e-07 -0.0065717548 0 10536400 -0.006571755 -0.006571755 -4.5743079e-09 -1.937333e-07 2.8830748e-07 -1.0829711e-07 -0.006571755 0 10536500 -0.0065717552 -0.0065717552 -4.8640071e-09 -1.8952847e-07 2.8168704e-07 -1.067506e-07 -0.0065717552 0 10536600 -0.0065717555 -0.0065717555 -5.1479203e-09 -1.8542702e-07 2.7522829e-07 -1.0524502e-07 -0.0065717555 0 10536700 -0.0065717557 -0.0065717557 -5.4261089e-09 -1.8142602e-07 2.6892672e-07 -1.0377903e-07 -0.0065717557 0 10536800 -0.0065717559 -0.0065717559 -5.6986542e-09 -1.7752259e-07 2.6277794e-07 -1.0235131e-07 -0.0065717559 0 10536900 -0.0065717561 -0.0065717561 -5.9656447e-09 -1.7371402e-07 2.5677771e-07 -1.0096063e-07 -0.0065717561 0 10537000 -0.0065717563 -0.0065717563 -6.2271699e-09 -1.6999761e-07 2.5092189e-07 -9.9605788e-08 -0.0065717563 0 10537100 -0.0065717565 -0.0065717565 -6.4833065e-09 -1.6637078e-07 2.4520649e-07 -9.8285636e-08 -0.0065717565 0 10537119 -0.0065717565 -0.0065717565 -6.5313711e-09 -1.656916e-07 2.4413612e-07 -9.8038631e-08 -0.0065717565 0 Loop time of 43.5078 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657168357462 -0.00657175650851 -0.0065717565105 Force two-norm initial, final = 2.87187e-05 1.41257e-06 Force max component initial, final = 2.26813e-05 2.33713e-07 Final line search alpha, max atom move = 1 2.33713e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.998 | 38.998 | 38.998 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2959 | 1.2959 | 1.2959 | 0.0 | 2.98 Output | 0.064621 | 0.064621 | 0.064621 | 0.0 | 0.15 Modify | 0.071951 | 0.071951 | 0.071951 | 0.0 | 0.17 Other | | 3.077 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10537119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10537119 -0.006568078 -0.006568078 0.0048121844 0.003328689 -0.0038259815 0.014933846 -0.006568078 0 10537200 -0.0065680956 -0.0065680956 -2.0767177e-07 1.2760422e-05 -2.8906407e-05 1.552297e-05 -0.0065680956 0 10537300 -0.0065681037 -0.0065681037 -2.3680098e-07 -4.2138345e-06 7.542306e-06 -4.0388744e-06 -0.0065681037 0 10537400 -0.0065681115 -0.0065681115 -2.0491084e-07 -4.1420901e-06 7.3918351e-06 -3.8644775e-06 -0.0065681115 0 10537500 -0.0065681188 -0.0065681188 -1.756439e-07 -4.0089221e-06 7.1757589e-06 -3.6937684e-06 -0.0065681188 0 10537600 -0.0065681257 -0.0065681257 -1.488015e-07 -3.8808028e-06 6.9667634e-06 -3.5323651e-06 -0.0065681257 0 10537700 -0.0065681323 -0.0065681323 -1.242016e-07 -3.7576798e-06 6.7647658e-06 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-9.2755284e-07 -0.0065682406 0 10541400 -0.0065682419 -0.0065682419 9.5569386e-08 -1.3184884e-06 2.5064124e-06 -9.0121588e-07 -0.0065682419 0 10541500 -0.0065682431 -0.0065682431 9.4793425e-08 -1.2861482e-06 2.4464333e-06 -8.7590481e-07 -0.0065682431 0 10541600 -0.0065682443 -0.0065682443 9.3946649e-08 -1.2548078e-06 2.3882184e-06 -8.5157068e-07 -0.0065682443 0 10541700 -0.0065682455 -0.0065682455 9.3037077e-08 -1.2244314e-06 2.3317098e-06 -8.2816722e-07 -0.0065682455 0 10541800 -0.0065682466 -0.0065682466 9.2072088e-08 -1.1949845e-06 2.2768514e-06 -8.0565066e-07 -0.0065682466 0 10541900 -0.0065682477 -0.0065682477 9.1058454e-08 -1.1664342e-06 2.2235892e-06 -7.8397965e-07 -0.0065682477 0 10542000 -0.0065682487 -0.0065682487 9.0002401e-08 -1.1387487e-06 2.1718709e-06 -7.6311506e-07 -0.0065682487 0 10542100 -0.0065682498 -0.0065682498 8.8909658e-08 -1.1118976e-06 2.1216464e-06 -7.4301985e-07 -0.0065682498 0 10542200 -0.0065682507 -0.0065682507 8.7785445e-08 -1.0858517e-06 2.072867e-06 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-5.7751116e-07 -0.0065682585 0 10543200 -0.0065682592 -0.0065682592 7.5691555e-08 -8.6401582e-07 1.6550158e-06 -5.639253e-07 -0.0065682592 0 10543300 -0.0065682599 -0.0065682599 7.4462629e-08 -8.4519576e-07 1.6193734e-06 -5.5078979e-07 -0.0065682599 0 10543400 -0.0065682606 -0.0065682606 7.3238825e-08 -8.2690743e-07 1.5847099e-06 -5.38086e-07 -0.0065682606 0 10543500 -0.0065682613 -0.0065682613 7.2021699e-08 -8.0913324e-07 1.5509945e-06 -5.2579616e-07 -0.0065682613 0 10543600 -0.006568262 -0.006568262 7.0812616e-08 -7.918563e-07 1.5181975e-06 -5.1390339e-07 -0.006568262 0 10543700 -0.0065682627 -0.0065682627 6.9612811e-08 -7.750603e-07 1.4862903e-06 -5.023916e-07 -0.0065682627 0 10543800 -0.0065682633 -0.0065682633 6.8423371e-08 -7.5872958e-07 1.4552452e-06 -4.9124551e-07 -0.0065682633 0 10543900 -0.0065682639 -0.0065682639 6.7245279e-08 -7.4284902e-07 1.4250354e-06 -4.8045053e-07 -0.0065682639 0 10544000 -0.0065682645 -0.0065682645 6.607938e-08 -7.2740406e-07 1.395635e-06 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-0.0065682736 0 10545900 -0.006568274 -0.006568274 4.6818538e-08 -5.0071647e-07 9.620587e-07 -3.2088662e-07 -0.006568274 0 10546000 -0.0065682745 -0.0065682745 4.5966558e-08 -4.9160579e-07 9.445576e-07 -3.1505213e-07 -0.0065682745 0 10546100 -0.0065682749 -0.0065682749 4.5130374e-08 -4.8272012e-07 9.2748355e-07 -3.0937232e-07 -0.0065682749 0 10546200 -0.0065682752 -0.0065682752 4.4309816e-08 -4.7405278e-07 9.1082419e-07 -3.0384197e-07 -0.0065682752 0 10546300 -0.0065682756 -0.0065682756 4.3504697e-08 -4.6559732e-07 8.9456751e-07 -2.984561e-07 -0.0065682756 0 10546400 -0.006568276 -0.006568276 4.2714836e-08 -4.5734751e-07 8.7870192e-07 -2.9320991e-07 -0.006568276 0 10546500 -0.0065682764 -0.0065682764 4.1940021e-08 -4.4929731e-07 8.632162e-07 -2.8809882e-07 -0.0065682764 0 10546600 -0.0065682768 -0.0065682768 4.1180041e-08 -4.414409e-07 8.4809943e-07 -2.831184e-07 -0.0065682768 0 10546700 -0.0065682771 -0.0065682771 4.0434685e-08 -4.3377265e-07 8.3334112e-07 -2.7826442e-07 -0.0065682771 0 10546800 -0.0065682775 -0.0065682775 3.9703729e-08 -4.2628708e-07 8.1893104e-07 -2.7353277e-07 -0.0065682775 0 10546900 -0.0065682778 -0.0065682778 3.8986961e-08 -4.1897893e-07 8.0485935e-07 -2.6891954e-07 -0.0065682778 0 10547000 -0.0065682782 -0.0065682782 3.8284124e-08 -4.118431e-07 7.9111644e-07 -2.6442097e-07 -0.0065682782 0 10547100 -0.0065682785 -0.0065682785 3.7595008e-08 -4.0487465e-07 7.776931e-07 -2.6003342e-07 -0.0065682785 0 10547119 -0.0065682786 -0.0065682786 3.7465606e-08 -4.0356917e-07 7.7517804e-07 -2.5921205e-07 -0.0065682786 0 Loop time of 43.5214 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656807803691 -0.00656827858874 -0.00656827859212 Force two-norm initial, final = 4.26786e-05 1.83717e-06 Force max component initial, final = 3.94036e-05 3.96014e-07 Final line search alpha, max atom move = 1 3.96014e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.081 | 39.081 | 39.081 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1047 | 1.1047 | 1.1047 | 0.0 | 2.54 Output | 0.0034623 | 0.0034623 | 0.0034623 | 0.0 | 0.01 Modify | 0.088238 | 0.088238 | 0.088238 | 0.0 | 0.20 Other | | 3.244 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10547119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10547119 -0.0065633038 -0.0065633038 0.0065226502 0.0019890556 -0.0029526087 0.020531504 -0.0065633038 0 10547200 -0.0065633353 -0.0065633353 -2.4758439e-07 -2.5618219e-06 -1.6782243e-05 1.8601312e-05 -0.0065633353 0 10547300 -0.0065633514 -0.0065633514 -2.9584942e-07 -5.200815e-06 1.2734944e-05 -8.421677e-06 -0.0065633514 0 10547400 -0.0065633666 -0.0065633666 -2.3920436e-07 -5.0530642e-06 1.2389617e-05 -8.0541654e-06 -0.0065633666 0 10547500 -0.0065633809 -0.0065633809 -1.8762345e-07 -4.8780396e-06 1.201242e-05 -7.6972507e-06 -0.0065633809 0 10547600 -0.0065633945 -0.0065633945 -1.4071279e-07 -4.7105844e-06 1.1648727e-05 -7.3602805e-06 -0.0065633945 0 10547700 -0.0065634074 -0.0065634074 -9.80987e-08 -4.5504048e-06 1.1298094e-05 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-7.4094439e-07 -0.0065636937 0 10555900 -0.0065636947 -0.0065636947 1.0611926e-07 -6.0782382e-07 1.6544482e-06 -7.282666e-07 -0.0065636947 0 10556000 -0.0065636956 -0.0065636956 1.0440983e-07 -5.9758245e-07 1.6267279e-06 -7.1591593e-07 -0.0065636956 0 10556100 -0.0065636965 -0.0065636965 1.0273667e-07 -5.8759464e-07 1.5996861e-06 -7.038814e-07 -0.0065636965 0 10556200 -0.0065636974 -0.0065636974 1.0109916e-07 -5.7785259e-07 1.5733026e-06 -6.9215248e-07 -0.0065636974 0 10556300 -0.0065636983 -0.0065636983 9.9496616e-08 -5.6834886e-07 1.5475578e-06 -6.807191e-07 -0.0065636983 0 10556400 -0.0065636992 -0.0065636992 9.7928392e-08 -5.590762e-07 1.5224329e-06 -6.6957153e-07 -0.0065636992 0 10556500 -0.0065637001 -0.0065637001 9.6393819e-08 -5.5002763e-07 1.4979096e-06 -6.5870048e-07 -0.0065637001 0 10556600 -0.0065637009 -0.0065637009 9.489225e-08 -5.4119643e-07 1.4739702e-06 -6.4809698e-07 -0.0065637009 0 10556700 -0.0065637017 -0.0065637017 9.3423005e-08 -5.3257609e-07 1.4505976e-06 -6.3775246e-07 -0.0065637017 0 10556800 -0.0065637026 -0.0065637026 9.1985442e-08 -5.2416034e-07 1.4277753e-06 -6.2765864e-07 -0.0065637026 0 10556900 -0.0065637034 -0.0065637034 9.0578872e-08 -5.1594312e-07 1.4054873e-06 -6.178076e-07 -0.0065637034 0 10557000 -0.0065637042 -0.0065637042 8.9202677e-08 -5.0791855e-07 1.3837183e-06 -6.0819168e-07 -0.0065637042 0 10557100 -0.006563705 -0.006563705 8.7856182e-08 -5.00081e-07 1.3624531e-06 -5.9880353e-07 -0.006563705 0 10557119 -0.0065637051 -0.0065637051 8.760366e-08 -4.9861255e-07 1.3584685e-06 -5.9704494e-07 -0.0065637051 0 Loop time of 43.4716 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656330378533 -0.00656370509873 -0.00656370510651 Force two-norm initial, final = 5.65816e-05 2.789e-06 Force max component initial, final = 5.41888e-05 7.06437e-07 Final line search alpha, max atom move = 1 7.06437e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.834 | 38.834 | 38.834 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0498 | 1.0498 | 1.0498 | 0.0 | 2.41 Output | 0.0034301 | 0.0034301 | 0.0034301 | 0.0 | 0.01 Modify | 0.06762 | 0.06762 | 0.06762 | 0.0 | 0.16 Other | | 3.517 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10557119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10557119 -0.0065579971 -0.0065579971 0.007522433 0.00044798935 -0.0023876133 0.024506923 -0.0065579971 0 10557200 -0.006558042 -0.006558042 -2.5035233e-09 -1.3328357e-05 -5.600315e-06 1.8921162e-05 -0.006558042 0 10557300 -0.0065580654 -0.0065580654 -8.4205365e-08 -3.9810052e-06 1.7011131e-05 -1.3282742e-05 -0.0065580654 0 10557400 -0.0065580875 -0.0065580875 -1.4856216e-08 -3.8345551e-06 1.6492522e-05 -1.2702535e-05 -0.0065580875 0 10557500 -0.0065581084 -0.0065581084 4.748077e-08 -3.68751e-06 1.5972384e-05 -1.2142432e-05 -0.0065581084 0 10557600 -0.0065581282 -0.0065581282 1.0337227e-07 -3.5477725e-06 1.5472027e-05 -1.1614137e-05 -0.0065581282 0 10557700 -0.0065581469 -0.0065581469 1.5337144e-07 -3.4149425e-06 1.4990634e-05 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0 10561400 -0.0065584709 -0.0065584709 3.8323375e-07 -1.0908592e-06 5.3941571e-06 -3.1535966e-06 -0.0065584709 0 10561500 -0.006558475 -0.006558475 3.769245e-07 -1.064052e-06 5.2673695e-06 -3.0725441e-06 -0.006558475 0 10561600 -0.0065584789 -0.0065584789 3.7060853e-07 -1.0381702e-06 5.1445611e-06 -2.9945653e-06 -0.0065584789 0 10561700 -0.0065584828 -0.0065584828 3.6429993e-07 -1.0131747e-06 5.0255882e-06 -2.9195136e-06 -0.0065584828 0 10561800 -0.0065584865 -0.0065584865 3.5801129e-07 -9.8902841e-07 4.9103127e-06 -2.8472504e-06 -0.0065584865 0 10561900 -0.0065584902 -0.0065584902 3.5175385e-07 -9.6569584e-07 4.7986022e-06 -2.7776448e-06 -0.0065584902 0 10562000 -0.0065584937 -0.0065584937 3.4553761e-07 -9.4314339e-07 4.6903295e-06 -2.7105733e-06 -0.0065584937 0 10562100 -0.0065584972 -0.0065584972 3.393714e-07 -9.2133907e-07 4.5853721e-06 -2.6459188e-06 -0.0065584972 0 10562200 -0.0065585006 -0.0065585006 3.3326307e-07 -9.0025239e-07 4.4836126e-06 -2.583571e-06 -0.0065585006 0 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10564100 -0.0065585524 -0.0065585524 2.3344345e-07 -6.043012e-07 3.0304873e-06 -1.7258557e-06 -0.0065585524 0 10564200 -0.0065585547 -0.0065585547 2.2914205e-07 -5.9293548e-07 2.9738501e-06 -1.6934885e-06 -0.0065585547 0 10564300 -0.0065585569 -0.0065585569 2.249344e-07 -5.8188965e-07 2.9187579e-06 -1.662065e-06 -0.0065585569 0 10564400 -0.006558559 -0.006558559 2.2081939e-07 -5.7115248e-07 2.8651602e-06 -1.6315496e-06 -0.006558559 0 10564500 -0.0065585611 -0.0065585611 2.1679576e-07 -5.607132e-07 2.8130084e-06 -1.6019079e-06 -0.0065585611 0 10564600 -0.0065585632 -0.0065585632 2.128622e-07 -5.5056151e-07 2.7622556e-06 -1.5731075e-06 -0.0065585632 0 10564700 -0.0065585652 -0.0065585652 2.0901736e-07 -5.4068746e-07 2.7128565e-06 -1.545117e-06 -0.0065585652 0 10564800 -0.0065585673 -0.0065585673 2.0525978e-07 -5.3108158e-07 2.6647677e-06 -1.5179068e-06 -0.0065585673 0 10564900 -0.0065585692 -0.0065585692 2.0158801e-07 -5.2173472e-07 2.6179471e-06 -1.4914483e-06 -0.0065585692 0 10565000 -0.0065585712 -0.0065585712 1.9800053e-07 -5.1263811e-07 2.5723542e-06 -1.4657145e-06 -0.0065585712 0 10565100 -0.0065585731 -0.0065585731 1.9449579e-07 -5.0378335e-07 2.5279499e-06 -1.4406792e-06 -0.0065585731 0 10565200 -0.006558575 -0.006558575 1.9107225e-07 -4.9516234e-07 2.4846967e-06 -1.4163176e-06 -0.006558575 0 10565300 -0.0065585768 -0.0065585768 1.877283e-07 -4.8676731e-07 2.4425581e-06 -1.3926059e-06 -0.0065585768 0 10565400 -0.0065585787 -0.0065585787 1.8446236e-07 -4.7859079e-07 2.4014991e-06 -1.3695212e-06 -0.0065585787 0 10565500 -0.0065585805 -0.0065585805 1.8127282e-07 -4.706256e-07 2.3614859e-06 -1.3470418e-06 -0.0065585805 0 10565600 -0.0065585823 -0.0065585823 1.781581e-07 -4.6286481e-07 2.3224858e-06 -1.3251467e-06 -0.0065585823 0 10565700 -0.006558584 -0.006558584 1.7511658e-07 -4.5530182e-07 2.2844675e-06 -1.3038159e-06 -0.006558584 0 10565800 -0.0065585857 -0.0065585857 1.7214667e-07 -4.4793021e-07 2.2474004e-06 -1.2830302e-06 -0.0065585857 0 10565900 -0.0065585874 -0.0065585874 1.6924677e-07 -4.4074386e-07 2.2112554e-06 -1.2627712e-06 -0.0065585874 0 10566000 -0.0065585891 -0.0065585891 1.6641531e-07 -4.3373681e-07 2.1760039e-06 -1.2430212e-06 -0.0065585891 0 10566100 -0.0065585907 -0.0065585907 1.6365074e-07 -4.269034e-07 2.1416189e-06 -1.2237633e-06 -0.0065585907 0 10566200 -0.0065585924 -0.0065585924 1.6095149e-07 -4.2023813e-07 2.1080738e-06 -1.2049812e-06 -0.0065585924 0 10566300 -0.006558594 -0.006558594 1.5831606e-07 -4.1373572e-07 2.0753431e-06 -1.1866592e-06 -0.006558594 0 10566400 -0.0065585956 -0.0065585956 1.557429e-07 -4.0739109e-07 2.0434023e-06 -1.1687825e-06 -0.0065585956 0 10566500 -0.0065585971 -0.0065585971 1.5323055e-07 -4.0119933e-07 2.0122277e-06 -1.1513367e-06 -0.0065585971 0 10566600 -0.0065585987 -0.0065585987 1.5077753e-07 -3.9515572e-07 1.9817961e-06 -1.1343078e-06 -0.0065585987 0 10566700 -0.0065586002 -0.0065586002 1.483824e-07 -3.8925571e-07 1.9520856e-06 -1.1176827e-06 -0.0065586002 0 10566800 -0.0065586017 -0.0065586017 1.4604374e-07 -3.8349491e-07 1.9230746e-06 -1.1014484e-06 -0.0065586017 0 10566900 -0.0065586032 -0.0065586032 1.4376015e-07 -3.7786909e-07 1.8947424e-06 -1.0855929e-06 -0.0065586032 0 10567000 -0.0065586046 -0.0065586046 1.4153027e-07 -3.7237416e-07 1.8670691e-06 -1.0701041e-06 -0.0065586046 0 10567100 -0.0065586061 -0.0065586061 1.3935275e-07 -3.6700621e-07 1.8400353e-06 -1.0549708e-06 -0.0065586061 0 10567119 -0.0065586063 -0.0065586063 1.3894483e-07 -3.6600033e-07 1.8349696e-06 -1.0521348e-06 -0.0065586063 0 Loop time of 43.6733 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655799707104 -0.00655860632099 -0.00655860633528 Force two-norm initial, final = 6.69814e-05 3.77962e-06 Force max component initial, final = 6.47066e-05 9.648e-07 Final line search alpha, max atom move = 1 9.648e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1745 | 1.1745 | 1.1745 | 0.0 | 2.69 Output | 0.023903 | 0.023903 | 0.023903 | 0.0 | 0.05 Modify | 0.071979 | 0.071979 | 0.071979 | 0.0 | 0.16 Other | | 3.108 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10567119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10567119 -0.0065524242 -0.0065524242 0.0082637124 -0.00055915682 -0.0014156606 0.026765955 -0.0065524242 0 10567200 -0.0065524778 -0.0065524778 5.1131982e-07 -1.9327976e-05 3.9765616e-06 1.6885373e-05 -0.0065524778 0 10567300 -0.0065525061 -0.0065525061 3.8621334e-07 -9.9220235e-07 1.9539761e-05 -1.7388919e-05 -0.0065525061 0 10567400 -0.0065525328 -0.0065525328 4.5089902e-07 -9.1938214e-07 1.8906419e-05 -1.663434e-05 -0.0065525328 0 10567500 -0.0065525581 -0.0065525581 5.0780207e-07 -8.6414126e-07 1.8296411e-05 -1.5908864e-05 -0.0065525581 0 10567600 -0.0065525821 -0.0065525821 5.5758107e-07 -8.1287341e-07 1.7710503e-05 -1.5224886e-05 -0.0065525821 0 10567700 -0.0065526048 -0.0065526048 6.0089329e-07 -7.652556e-07 1.7147595e-05 -1.4579659e-05 -0.0065526048 0 10567800 -0.0065526263 -0.0065526263 6.3833934e-07 -7.2100904e-07 1.6606656e-05 -1.3970629e-05 -0.0065526263 0 10567900 -0.0065526468 -0.0065526468 6.7046806e-07 -6.7987724e-07 1.608671e-05 -1.3395428e-05 -0.0065526468 0 10568000 -0.0065526662 -0.0065526662 6.9778087e-07 -6.4162416e-07 1.5586827e-05 -1.285186e-05 -0.0065526662 0 10568100 -0.0065526846 -0.0065526846 7.2073587e-07 -6.0603244e-07 1.5106126e-05 -1.2337886e-05 -0.0065526846 0 10568200 -0.0065527022 -0.0065527022 7.397515e-07 -5.729019e-07 1.4643769e-05 -1.1851613e-05 -0.0065527022 0 10568300 -0.0065527189 -0.0065527189 7.5520988e-07 -5.4204818e-07 1.419896e-05 -1.1391282e-05 -0.0065527189 0 10568400 -0.0065527349 -0.0065527349 7.6745996e-07 -5.1330134e-07 1.3770941e-05 -1.0955259e-05 -0.0065527349 0 10568500 -0.0065527501 -0.0065527501 7.7682028e-07 -4.8650472e-07 1.3358991e-05 -1.0542025e-05 -0.0065527501 0 10568600 -0.0065527646 -0.0065527646 7.8358157e-07 -4.6151393e-07 1.2962424e-05 -1.0150166e-05 -0.0065527646 0 10568700 -0.0065527785 -0.0065527785 7.8800909e-07 -4.3819579e-07 1.2580589e-05 -9.7783656e-06 -0.0065527785 0 10568800 -0.0065527918 -0.0065527918 7.903448e-07 -4.1642742e-07 1.2212862e-05 -9.4253997e-06 -0.0065527918 0 10568900 -0.0065528045 -0.0065528045 7.9080935e-07 -3.9609542e-07 1.1858651e-05 -9.0901272e-06 -0.0065528045 0 10569000 -0.0065528167 -0.0065528167 7.8960381e-07 -3.7709516e-07 1.1517391e-05 -8.7714848e-06 -0.0065528167 0 10569100 -0.0065528284 -0.0065528284 7.8691147e-07 -3.5933e-07 1.1188545e-05 -8.4684809e-06 -0.0065528284 0 10569200 -0.0065528396 -0.0065528396 7.8289917e-07 -3.4271071e-07 1.0871599e-05 -8.1801909e-06 -0.0065528396 0 10569300 -0.0065528504 -0.0065528504 7.7771882e-07 -3.2715486e-07 1.0566063e-05 -7.9057519e-06 -0.0065528504 0 10569400 -0.0065528607 -0.0065528607 7.7150863e-07 -3.1258628e-07 1.027147e-05 -7.6443581e-06 -0.0065528607 0 10569500 -0.0065528707 -0.0065528707 7.6439426e-07 -2.9893458e-07 9.9873744e-06 -7.395257e-06 -0.0065528707 0 10569600 -0.0065528803 -0.0065528803 7.564899e-07 -2.8613465e-07 9.7133498e-06 -7.1577455e-06 -0.0065528803 0 10569700 -0.0065528896 -0.0065528896 7.4789922e-07 -2.7412634e-07 9.44899e-06 -6.931166e-06 -0.0065528896 0 10569800 -0.0065528985 -0.0065528985 7.3871631e-07 -2.6285396e-07 9.1939065e-06 -6.7149036e-06 -0.0065528985 0 10569900 -0.0065529071 -0.0065529071 7.2902647e-07 -2.52266e-07 8.9477284e-06 -6.508383e-06 -0.0065529071 0 10570000 -0.0065529154 -0.0065529154 7.1890694e-07 -2.4231481e-07 8.710101e-06 -6.3110654e-06 -0.0065529154 0 10570100 -0.0065529235 -0.0065529235 7.0842764e-07 -2.3295622e-07 8.4806854e-06 -6.1224463e-06 -0.0065529235 0 10570200 -0.0065529312 -0.0065529312 6.9765175e-07 -2.2414942e-07 8.2591575e-06 -5.9420528e-06 -0.0065529312 0 10570300 -0.0065529388 -0.0065529388 6.8663632e-07 -2.1585651e-07 8.0452074e-06 -5.7694419e-06 -0.0065529388 0 10570400 -0.0065529461 -0.0065529461 6.7543279e-07 -2.0804246e-07 7.8385386e-06 -5.6041977e-06 -0.0065529461 0 10570500 -0.0065529532 -0.0065529532 6.6408747e-07 -2.0067476e-07 7.6388674e-06 -5.4459302e-06 -0.0065529532 0 10570600 -0.00655296 -0.00655296 6.5264199e-07 -1.9372328e-07 7.4459225e-06 -5.2942732e-06 -0.00655296 0 10570700 -0.0065529667 -0.0065529667 6.4113371e-07 -1.8716009e-07 7.259444e-06 -5.1488828e-06 -0.0065529667 0 10570800 -0.0065529732 -0.0065529732 6.2959607e-07 -1.8095928e-07 7.0791833e-06 -5.0094358e-06 -0.0065529732 0 10570900 -0.0065529794 -0.0065529794 6.1805898e-07 -1.7509682e-07 6.9049021e-06 -4.8756284e-06 -0.0065529794 0 10571000 -0.0065529856 -0.0065529856 6.0654909e-07 -1.6955038e-07 6.7363725e-06 -4.7471748e-06 -0.0065529856 0 10571100 -0.0065529915 -0.0065529915 5.9509009e-07 -1.6429928e-07 6.5733758e-06 -4.6238062e-06 -0.0065529915 0 10571200 -0.0065529973 -0.0065529973 5.8370299e-07 -1.5932427e-07 6.4157029e-06 -4.5052696e-06 -0.0065529973 0 10571300 -0.0065530029 -0.0065530029 5.7240633e-07 -1.5460749e-07 6.263153e-06 -4.3913265e-06 -0.0065530029 0 10571400 -0.0065530084 -0.0065530084 5.6121643e-07 -1.5013234e-07 6.115534e-06 -4.2817524e-06 -0.0065530084 0 10571500 -0.0065530138 -0.0065530138 5.5014758e-07 -1.458834e-07 5.9726617e-06 -4.1763355e-06 -0.0065530138 0 10571600 -0.006553019 -0.006553019 5.3921223e-07 -1.4184632e-07 5.8343593e-06 -4.0748762e-06 -0.006553019 0 10571700 -0.0065530242 -0.0065530242 5.2842114e-07 -1.3800778e-07 5.7004573e-06 -3.9771861e-06 -0.0065530242 0 10571800 -0.0065530291 -0.0065530291 5.1778355e-07 -1.3435535e-07 5.5707934e-06 -3.8830874e-06 -0.0065530291 0 10571900 -0.006553034 -0.006553034 5.0730737e-07 -1.3087748e-07 5.4452117e-06 -3.7924121e-06 -0.006553034 0 10572000 -0.0065530388 -0.0065530388 4.9699919e-07 -1.2756343e-07 5.3235625e-06 -3.7050015e-06 -0.0065530388 0 10572100 -0.0065530434 -0.0065530434 4.8686453e-07 -1.2440319e-07 5.2057025e-06 -3.6207057e-06 -0.0065530434 0 10572200 -0.006553048 -0.006553048 4.7690786e-07 -1.2138744e-07 5.0914939e-06 -3.5393829e-06 -0.006553048 0 10572300 -0.0065530525 -0.0065530525 4.6713275e-07 -1.1850747e-07 4.9808046e-06 -3.4608988e-06 -0.0065530525 0 10572400 -0.0065530568 -0.0065530568 4.5754193e-07 -1.157552e-07 4.8735076e-06 -3.3851266e-06 -0.0065530568 0 10572500 -0.0065530611 -0.0065530611 4.481374e-07 -1.1312307e-07 4.7694811e-06 -3.3119458e-06 -0.0065530611 0 10572600 -0.0065530653 -0.0065530653 4.3892047e-07 -1.1060402e-07 4.6686082e-06 -3.2412428e-06 -0.0065530653 0 10572700 -0.0065530694 -0.0065530694 4.2989187e-07 -1.0819149e-07 4.5707765e-06 -3.1729094e-06 -0.0065530694 0 10572800 -0.0065530735 -0.0065530735 4.2105177e-07 -1.0587934e-07 4.475878e-06 -3.1068433e-06 -0.0065530735 0 10572900 -0.0065530774 -0.0065530774 4.1239989e-07 -1.0366183e-07 4.383809e-06 -3.0429475e-06 -0.0065530774 0 10573000 -0.0065530813 -0.0065530813 4.039355e-07 -1.0153362e-07 4.29447e-06 -2.9811298e-06 -0.0065530813 0 10573100 -0.0065530851 -0.0065530851 3.9565752e-07 -9.9489692e-08 4.2077651e-06 -2.9213028e-06 -0.0065530851 0 10573200 -0.0065530888 -0.0065530888 3.8756451e-07 -9.7525377e-08 4.1236023e-06 -2.8633835e-06 -0.0065530888 0 10573300 -0.0065530925 -0.0065530925 3.7965475e-07 -9.5636273e-08 4.0418933e-06 -2.8072928e-06 -0.0065530925 0 10573400 -0.0065530961 -0.0065530961 3.7192625e-07 -9.3818328e-08 3.9625529e-06 -2.7529558e-06 -0.0065530961 0 10573500 -0.0065530997 -0.0065530997 3.6437681e-07 -9.2067685e-08 3.8854993e-06 -2.7003012e-06 -0.0065530997 0 10573600 -0.0065531032 -0.0065531032 3.5700403e-07 -9.038075e-08 3.810654e-06 -2.6492612e-06 -0.0065531032 0 10573700 -0.0065531066 -0.0065531066 3.4980534e-07 -8.8754171e-08 3.7379413e-06 -2.5997711e-06 -0.0065531066 0 10573800 -0.00655311 -0.00655311 3.4277804e-07 -8.7184789e-08 3.6672884e-06 -2.5517695e-06 -0.00655311 0 10573900 -0.0065531133 -0.0065531133 3.3591927e-07 -8.5669655e-08 3.5986254e-06 -2.5051979e-06 -0.0065531133 0 10574000 -0.0065531165 -0.0065531165 3.2922611e-07 -8.4206019e-08 3.5318849e-06 -2.4600006e-06 -0.0065531165 0 10574100 -0.0065531198 -0.0065531198 3.2269556e-07 -8.2791243e-08 3.4670022e-06 -2.4161243e-06 -0.0065531198 0 10574200 -0.0065531229 -0.0065531229 3.1632452e-07 -8.1422915e-08 3.4039148e-06 -2.3735183e-06 -0.0065531229 0 10574300 -0.006553126 -0.006553126 3.1010987e-07 -8.0098724e-08 3.3425627e-06 -2.3321344e-06 -0.006553126 0 10574400 -0.0065531291 -0.0065531291 3.0404843e-07 -7.8816526e-08 3.2828882e-06 -2.2919264e-06 -0.0065531291 0 10574500 -0.0065531321 -0.0065531321 2.9813701e-07 -7.7574292e-08 3.2248355e-06 -2.2528502e-06 -0.0065531321 0 10574600 -0.0065531351 -0.0065531351 2.923724e-07 -7.637012e-08 3.1683512e-06 -2.2148639e-06 -0.0065531351 0 10574700 -0.006553138 -0.006553138 2.8675138e-07 -7.520222e-08 3.1133837e-06 -2.1779273e-06 -0.006553138 0 10574800 -0.0065531409 -0.0065531409 2.8127075e-07 -7.4068903e-08 3.0598831e-06 -2.142002e-06 -0.0065531409 0 10574900 -0.0065531438 -0.0065531438 2.7592729e-07 -7.2968583e-08 3.0078018e-06 -2.1070513e-06 -0.0065531438 0 10575000 -0.0065531466 -0.0065531466 2.7071784e-07 -7.1899757e-08 2.9570935e-06 -2.0730402e-06 -0.0065531466 0 10575100 -0.0065531494 -0.0065531494 2.6563923e-07 -7.0861016e-08 2.9077138e-06 -2.0399351e-06 -0.0065531494 0 10575200 -0.0065531521 -0.0065531521 2.6068834e-07 -6.985103e-08 2.85962e-06 -2.007704e-06 -0.0065531521 0 10575300 -0.0065531548 -0.0065531548 2.5586206e-07 -6.8868545e-08 2.8127707e-06 -1.976316e-06 -0.0065531548 0 10575400 -0.0065531575 -0.0065531575 2.5115733e-07 -6.7912378e-08 2.7671262e-06 -1.9457418e-06 -0.0065531575 0 10575500 -0.0065531601 -0.0065531601 2.4657115e-07 -6.6981399e-08 2.7226481e-06 -1.9159533e-06 -0.0065531601 0 10575600 -0.0065531627 -0.0065531627 2.4210054e-07 -6.6074553e-08 2.6792995e-06 -1.8869233e-06 -0.0065531627 0 10575700 -0.0065531652 -0.0065531652 2.3774256e-07 -6.5190855e-08 2.6370447e-06 -1.8586262e-06 -0.0065531652 0 10575800 -0.0065531678 -0.0065531678 2.3349436e-07 -6.432934e-08 2.5958494e-06 -1.831037e-06 -0.0065531678 0 10575900 -0.0065531703 -0.0065531703 2.293531e-07 -6.348912e-08 2.5556804e-06 -1.8041319e-06 -0.0065531703 0 10576000 -0.0065531727 -0.0065531727 2.2531602e-07 -6.266935e-08 2.5165057e-06 -1.7778883e-06 -0.0065531727 0 10576100 -0.0065531751 -0.0065531751 2.2138039e-07 -6.1869211e-08 2.4782945e-06 -1.7522841e-06 -0.0065531751 0 10576200 -0.0065531776 -0.0065531776 2.1754354e-07 -6.1087972e-08 2.441017e-06 -1.7272984e-06 -0.0065531776 0 10576300 -0.0065531799 -0.0065531799 2.1380288e-07 -6.0324878e-08 2.4046446e-06 -1.7029111e-06 -0.0065531799 0 10576400 -0.0065531823 -0.0065531823 2.1015584e-07 -5.9579262e-08 2.3691494e-06 -1.6791027e-06 -0.0065531823 0 10576500 -0.0065531846 -0.0065531846 2.0659993e-07 -5.8850471e-08 2.3345049e-06 -1.6558546e-06 -0.0065531846 0 10576600 -0.0065531869 -0.0065531869 2.0313271e-07 -5.8137885e-08 2.300685e-06 -1.633149e-06 -0.0065531869 0 10576700 -0.0065531891 -0.0065531891 1.997518e-07 -5.7440918e-08 2.267665e-06 -1.6109687e-06 -0.0065531891 0 10576800 -0.0065531914 -0.0065531914 1.9645487e-07 -5.6759015e-08 2.2354207e-06 -1.5892971e-06 -0.0065531914 0 10576900 -0.0065531936 -0.0065531936 1.9323964e-07 -5.609164e-08 2.203929e-06 -1.5681185e-06 -0.0065531936 0 10577000 -0.0065531958 -0.0065531958 1.9010388e-07 -5.5438298e-08 2.1731674e-06 -1.5474174e-06 -0.0065531958 0 10577100 -0.0065531979 -0.0065531979 1.8704548e-07 -5.4798475e-08 2.1431141e-06 -1.5271792e-06 -0.0065531979 0 10577119 -0.0065531983 -0.0065531983 1.8647294e-07 -5.4678411e-08 2.1374824e-06 -1.5233851e-06 -0.0065531983 0 Loop time of 43.5513 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655242424226 -0.00655319832554 -0.006553198347 Force two-norm initial, final = 7.29959e-05 4.63173e-06 Force max component initial, final = 7.07041e-05 1.1552e-06 Final line search alpha, max atom move = 1 1.1552e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.014 | 39.014 | 39.014 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1131 | 1.1131 | 1.1131 | 0.0 | 2.56 Output | 0.0035024 | 0.0035024 | 0.0035024 | 0.0 | 0.01 Modify | 0.071757 | 0.071757 | 0.071757 | 0.0 | 0.16 Other | | 3.349 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10577119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10577119 -0.0065470875 -0.0065470875 0.0082871579 -0.0014316069 -0.00086187698 0.027154957 -0.0065470875 0 10577200 -0.0065471431 -0.0065471431 1.1734687e-06 -2.0682223e-05 9.8201388e-06 1.4382491e-05 -0.0065471431 0 10577300 -0.0065471727 -0.0065471727 1.0062438e-06 2.6718402e-06 2.0059836e-05 -1.9712945e-05 -0.0065471727 0 10577400 -0.0065472007 -0.0065472007 1.0498364e-06 2.6324101e-06 1.9391434e-05 -1.8874335e-05 -0.0065472007 0 10577500 -0.0065472273 -0.0065472273 1.0863385e-06 2.5674724e-06 1.8761063e-05 -1.806952e-05 -0.0065472273 0 10577600 -0.0065472524 -0.0065472524 1.1163838e-06 2.5036033e-06 1.8156037e-05 -1.7310489e-05 -0.0065472524 0 10577700 -0.0065472763 -0.0065472763 1.1406183e-06 2.4409129e-06 1.7575146e-05 -1.6594204e-05 -0.0065472763 0 10577800 -0.006547299 -0.006547299 1.1596299e-06 2.3794457e-06 1.7017289e-05 -1.5917845e-05 -0.006547299 0 10577900 -0.0065473206 -0.0065473206 1.1739537e-06 2.3192366e-06 1.6481422e-05 -1.5278798e-05 -0.0065473206 0 10578000 -0.0065473411 -0.0065473411 1.1840765e-06 2.2603125e-06 1.5966556e-05 -1.4674639e-05 -0.0065473411 0 10578100 -0.0065473607 -0.0065473607 1.1904412e-06 2.2026929e-06 1.5471752e-05 -1.4103121e-05 -0.0065473607 0 10578200 -0.0065473794 -0.0065473794 1.1934505e-06 2.1463909e-06 1.4996116e-05 -1.3562156e-05 -0.0065473794 0 10578300 -0.0065473972 -0.0065473972 1.1934702e-06 2.0914137e-06 1.4538804e-05 -1.3049807e-05 -0.0065473972 0 10578400 -0.0065474142 -0.0065474142 1.1908331e-06 2.0377636e-06 1.4099009e-05 -1.2564273e-05 -0.0065474142 0 10578500 -0.0065474305 -0.0065474305 1.1858411e-06 1.9854386e-06 1.3675967e-05 -1.2103882e-05 -0.0065474305 0 10578600 -0.006547446 -0.006547446 1.1787687e-06 1.9344324e-06 1.3268952e-05 -1.1667078e-05 -0.006547446 0 10578700 -0.0065474609 -0.0065474609 1.1698644e-06 1.8847358e-06 1.287727e-05 -1.1252412e-05 -0.0065474609 0 10578800 -0.0065474753 -0.0065474753 1.1593542e-06 1.8363364e-06 1.2500264e-05 -1.0858538e-05 -0.0065474753 0 10578900 -0.006547489 -0.006547489 1.1474424e-06 1.7892192e-06 1.2137307e-05 -1.0484199e-05 -0.006547489 0 10579000 -0.0065475022 -0.0065475022 1.1343143e-06 1.7433672e-06 1.1787803e-05 -1.0128227e-05 -0.0065475022 0 10579100 -0.0065475149 -0.0065475149 1.1201375e-06 1.6987614e-06 1.1451183e-05 -9.7895318e-06 -0.0065475149 0 10579200 -0.0065475271 -0.0065475271 1.1050636e-06 1.6553813e-06 1.1126906e-05 -9.4670962e-06 -0.0065475271 0 10579300 -0.0065475389 -0.0065475389 1.0892295e-06 1.613205e-06 1.0814455e-05 -9.1599716e-06 -0.0065475389 0 10579400 -0.0065475502 -0.0065475502 1.0727588e-06 1.5722096e-06 1.0513339e-05 -8.8672722e-06 -0.0065475502 0 10579500 -0.0065475611 -0.0065475611 1.0557629e-06 1.5323713e-06 1.0223088e-05 -8.5881707e-06 -0.0065475611 0 10579600 -0.0065475717 -0.0065475717 1.0383422e-06 1.4936655e-06 9.9432551e-06 -8.321894e-06 -0.0065475717 0 10579700 -0.0065475819 -0.0065475819 1.0205868e-06 1.4560672e-06 9.6734126e-06 -8.0677192e-06 -0.0065475819 0 10579800 -0.0065475918 -0.0065475918 1.0025778e-06 1.419551e-06 9.4131528e-06 -7.8249703e-06 -0.0065475918 0 10579900 -0.0065476014 -0.0065476014 9.8438778e-07 1.3840911e-06 9.1620867e-06 -7.5930145e-06 -0.0065476014 0 10580000 -0.0065476106 -0.0065476106 9.6608168e-07 1.3496617e-06 8.9198426e-06 -7.3712592e-06 -0.0065476106 0 10580100 -0.0065476196 -0.0065476196 9.4771754e-07 1.3162369e-06 8.6860653e-06 -7.1591496e-06 -0.0065476196 0 10580200 -0.0065476283 -0.0065476283 9.2934708e-07 1.2837907e-06 8.4604159e-06 -6.9561654e-06 -0.0065476283 0 10580300 -0.0065476368 -0.0065476368 9.1101624e-07 1.2522976e-06 8.24257e-06 -6.7618189e-06 -0.0065476368 0 10580400 -0.006547645 -0.006547645 8.9276575e-07 1.2217318e-06 8.032218e-06 -6.5756526e-06 -0.006547645 0 10580500 -0.006547653 -0.006547653 8.7463159e-07 1.1920681e-06 7.8290637e-06 -6.397237e-06 -0.006547653 0 10580600 -0.0065476607 -0.0065476607 8.5664544e-07 1.1632815e-06 7.6328236e-06 -6.2261688e-06 -0.0065476607 0 10580700 -0.0065476683 -0.0065476683 8.3883505e-07 1.1353473e-06 7.4432271e-06 -6.0620693e-06 -0.0065476683 0 10580800 -0.0065476757 -0.0065476757 8.2122463e-07 1.1082412e-06 7.2600149e-06 -5.9045822e-06 -0.0065476757 0 10580900 -0.0065476829 -0.0065476829 8.0383517e-07 1.0819393e-06 7.082939e-06 -5.7533728e-06 -0.0065476829 0 10581000 -0.0065476899 -0.0065476899 7.8668477e-07 1.0564182e-06 6.911762e-06 -5.6081259e-06 -0.0065476899 0 10581100 -0.0065476967 -0.0065476967 7.6978888e-07 1.0316548e-06 6.7462569e-06 -5.468545e-06 -0.0065476967 0 10581200 -0.0065477034 -0.0065477034 7.5316059e-07 1.0076266e-06 6.586206e-06 -5.3343508e-06 -0.0065477034 0 10581300 -0.0065477099 -0.0065477099 7.3681082e-07 9.8431155e-07 6.431401e-06 -5.2052801e-06 -0.0065477099 0 10581400 -0.0065477163 -0.0065477163 7.2074858e-07 9.6168818e-07 6.2816426e-06 -5.081085e-06 -0.0065477163 0 10581500 -0.0065477225 -0.0065477225 7.0498112e-07 9.3973543e-07 6.1367395e-06 -4.9615316e-06 -0.0065477225 0 10581600 -0.0065477286 -0.0065477286 6.8951412e-07 9.1843277e-07 5.9965086e-06 -4.846399e-06 -0.0065477286 0 10581700 -0.0065477345 -0.0065477345 6.7435186e-07 8.9776019e-07 5.8607745e-06 -4.7354791e-06 -0.0065477345 0 10581800 -0.0065477404 -0.0065477404 6.5949737e-07 8.7769821e-07 5.7293689e-06 -4.6285751e-06 -0.0065477404 0 10581900 -0.0065477461 -0.0065477461 6.4495253e-07 8.5822787e-07 5.6021307e-06 -4.525501e-06 -0.0065477461 0 10582000 -0.0065477517 -0.0065477517 6.3071822e-07 8.3933069e-07 5.4789052e-06 -4.4260813e-06 -0.0065477517 0 10582100 -0.0065477572 -0.0065477572 6.1679445e-07 8.2098873e-07 5.3595443e-06 -4.3301497e-06 -0.0065477572 0 10582200 -0.0065477626 -0.0065477626 6.0318039e-07 8.0318455e-07 5.2439056e-06 -4.237549e-06 -0.0065477626 0 10582300 -0.0065477679 -0.0065477679 5.8987451e-07 7.8590117e-07 5.1318529e-06 -4.1481305e-06 -0.0065477679 0 10582400 -0.0065477731 -0.0065477731 5.7687468e-07 7.6912217e-07 5.0232552e-06 -4.0617533e-06 -0.0065477731 0 10582500 -0.0065477782 -0.0065477782 5.6417822e-07 7.5283154e-07 4.917987e-06 -3.9782839e-06 -0.0065477782 0 10582600 -0.0065477832 -0.0065477832 5.5178197e-07 7.3701381e-07 4.8159278e-06 -3.8975957e-06 -0.0065477832 0 10582700 -0.0065477881 -0.0065477881 5.3968233e-07 7.2165394e-07 4.7169619e-06 -3.8195689e-06 -0.0065477881 0 10582800 -0.0065477929 -0.0065477929 5.2787534e-07 7.0673734e-07 4.6209783e-06 -3.7440896e-06 -0.0065477929 0 10582900 -0.0065477977 -0.0065477977 5.1635676e-07 6.9224989e-07 4.5278703e-06 -3.6710499e-06 -0.0065477977 0 10583000 -0.0065478023 -0.0065478023 5.0512207e-07 6.7817789e-07 4.4375356e-06 -3.6003472e-06 -0.0065478023 0 10583100 -0.0065478069 -0.0065478069 4.9416652e-07 6.645081e-07 4.3498757e-06 -3.5318842e-06 -0.0065478069 0 10583200 -0.0065478115 -0.0065478115 4.8348516e-07 6.5122764e-07 4.2647962e-06 -3.4655684e-06 -0.0065478115 0 10583300 -0.0065478159 -0.0065478159 4.7307293e-07 6.383241e-07 4.1822065e-06 -3.4013118e-06 -0.0065478159 0 10583400 -0.0065478203 -0.0065478203 4.6292461e-07 6.2578541e-07 4.1020191e-06 -3.3390307e-06 -0.0065478203 0 10583500 -0.0065478246 -0.0065478246 4.5303489e-07 6.1359991e-07 4.0241504e-06 -3.2786457e-06 -0.0065478246 0 10583600 -0.0065478289 -0.0065478289 4.4339843e-07 6.0175635e-07 3.9485198e-06 -3.2200809e-06 -0.0065478289 0 10583700 -0.0065478331 -0.0065478331 4.3400977e-07 5.9024378e-07 3.8750499e-06 -3.1632643e-06 -0.0065478331 0 10583800 -0.0065478372 -0.0065478372 4.248635e-07 5.7905165e-07 3.8036661e-06 -3.1081273e-06 -0.0065478372 0 10583900 -0.0065478413 -0.0065478413 4.1595414e-07 5.6816975e-07 3.734297e-06 -3.0546043e-06 -0.0065478413 0 10584000 -0.0065478453 -0.0065478453 4.0727625e-07 5.5758818e-07 3.6668737e-06 -3.0026331e-06 -0.0065478453 0 10584100 -0.0065478492 -0.0065478492 3.9882438e-07 5.4729738e-07 3.6013299e-06 -2.9521542e-06 -0.0065478492 0 10584200 -0.0065478531 -0.0065478531 3.9059315e-07 5.3728812e-07 3.5376021e-06 -2.9031107e-06 -0.0065478531 0 10584300 -0.006547857 -0.006547857 3.8257718e-07 5.2755147e-07 3.4756288e-06 -2.8554487e-06 -0.006547857 0 10584400 -0.0065478608 -0.0065478608 3.7477116e-07 5.1807876e-07 3.4153512e-06 -2.8091164e-06 -0.0065478608 0 10584500 -0.0065478645 -0.0065478645 3.6716987e-07 5.0886166e-07 3.3567125e-06 -2.7640646e-06 -0.0065478645 0 10584600 -0.0065478682 -0.0065478682 3.5976807e-07 4.9989207e-07 3.2996581e-06 -2.7202459e-06 -0.0065478682 0 10584700 -0.0065478719 -0.0065478719 3.525607e-07 4.9116219e-07 3.2441354e-06 -2.6776155e-06 -0.0065478719 0 10584800 -0.0065478755 -0.0065478755 3.455427e-07 4.8266447e-07 3.1900939e-06 -2.6361302e-06 -0.0065478755 0 10584900 -0.0065478791 -0.0065478791 3.3870915e-07 4.7439164e-07 3.1374848e-06 -2.595749e-06 -0.0065478791 0 10585000 -0.0065478826 -0.0065478826 3.3205515e-07 4.6633661e-07 3.0862611e-06 -2.5564323e-06 -0.0065478826 0 10585100 -0.0065478861 -0.0065478861 3.2557594e-07 4.5849256e-07 3.0363778e-06 -2.5181425e-06 -0.0065478861 0 10585200 -0.0065478895 -0.0065478895 3.1926686e-07 4.5085295e-07 2.9877912e-06 -2.4808436e-06 -0.0065478895 0 10585300 -0.0065478929 -0.0065478929 3.131233e-07 4.4341138e-07 2.9404594e-06 -2.4445009e-06 -0.0065478929 0 10585400 -0.0065478962 -0.0065478962 3.0714079e-07 4.361617e-07 2.8943422e-06 -2.4090815e-06 -0.0065478962 0 10585500 -0.0065478996 -0.0065478996 3.0131491e-07 4.2909794e-07 2.8494004e-06 -2.3745536e-06 -0.0065478996 0 10585600 -0.0065479028 -0.0065479028 2.9564138e-07 4.2221438e-07 2.8055966e-06 -2.3408868e-06 -0.0065479028 0 10585700 -0.0065479061 -0.0065479061 2.9011602e-07 4.1550547e-07 2.7628947e-06 -2.3080521e-06 -0.0065479061 0 10585800 -0.0065479093 -0.0065479093 2.8473469e-07 4.0896581e-07 2.7212597e-06 -2.2760215e-06 -0.0065479093 0 10585900 -0.0065479124 -0.0065479124 2.7949342e-07 4.0259022e-07 2.6806582e-06 -2.2447681e-06 -0.0065479124 0 10586000 -0.0065479156 -0.0065479156 2.7438829e-07 3.9637369e-07 2.6410576e-06 -2.2142664e-06 -0.0065479156 0 10586100 -0.0065479187 -0.0065479187 2.6941551e-07 3.9031137e-07 2.6024268e-06 -2.1844916e-06 -0.0065479187 0 10586200 -0.0065479217 -0.0065479217 2.6457136e-07 3.8439857e-07 2.5647356e-06 -2.1554201e-06 -0.0065479217 0 10586300 -0.0065479248 -0.0065479248 2.5985222e-07 3.7863076e-07 2.5279549e-06 -2.127029e-06 -0.0065479248 0 10586400 -0.0065479278 -0.0065479278 2.5525456e-07 3.7300355e-07 2.4920568e-06 -2.0992967e-06 -0.0065479278 0 10586500 -0.0065479307 -0.0065479307 2.5077497e-07 3.6751272e-07 2.4570142e-06 -2.072202e-06 -0.0065479307 0 10586600 -0.0065479337 -0.0065479337 2.464101e-07 3.6215416e-07 2.4228009e-06 -2.0457247e-06 -0.0065479337 0 10586700 -0.0065479366 -0.0065479366 2.4215671e-07 3.5692394e-07 2.3893918e-06 -2.0198456e-06 -0.0065479366 0 10586800 -0.0065479395 -0.0065479395 2.3801163e-07 3.5181822e-07 2.3567625e-06 -1.9945459e-06 -0.0065479395 0 10586900 -0.0065479423 -0.0065479423 2.3397179e-07 3.4683329e-07 2.3248897e-06 -1.9698076e-06 -0.0065479423 0 10587000 -0.0065479451 -0.0065479451 2.3003421e-07 3.4196559e-07 2.2937506e-06 -1.9456136e-06 -0.0065479451 0 10587100 -0.0065479479 -0.0065479479 2.2619597e-07 3.3721166e-07 2.2633234e-06 -1.9219472e-06 -0.0065479479 0 10587119 -0.0065479485 -0.0065479485 2.254777e-07 3.3632099e-07 2.257621e-06 -1.9175089e-06 -0.0065479485 0 Loop time of 43.7209 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654708752793 -0.00654794844049 -0.00654794846824 Force two-norm initial, final = 7.4149e-05 5.26732e-06 Force max component initial, final = 7.17694e-05 1.27093e-06 Final line search alpha, max atom move = 1 1.27093e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.369 | 39.369 | 39.369 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.057 | 1.057 | 1.057 | 0.0 | 2.42 Output | 0.02395 | 0.02395 | 0.02395 | 0.0 | 0.05 Modify | 0.047726 | 0.047726 | 0.047726 | 0.0 | 0.11 Other | | 3.223 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10587119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10587119 -0.0065422259 -0.0065422259 0.0078853034 -0.0019692523 -0.00046882587 0.026093988 -0.0065422259 0 10587200 -0.0065422778 -0.0065422778 1.8059066e-06 -1.9312864e-05 1.269299e-05 1.2037594e-05 -0.0065422778 0 10587300 -0.0065423058 -0.0065423058 1.6074251e-06 5.9133347e-06 1.9047929e-05 -2.0138989e-05 -0.0065423058 0 10587400 -0.0065423323 -0.0065423323 1.6225976e-06 5.7683658e-06 1.8408548e-05 -1.9309121e-05 -0.0065423323 0 10587500 -0.0065423575 -0.0065423575 1.6323126e-06 5.5961637e-06 1.7813571e-05 -1.8512797e-05 -0.0065423575 0 10587600 -0.0065423814 -0.0065423814 1.6370945e-06 5.4297441e-06 1.7242551e-05 -1.7761012e-05 -0.0065423814 0 10587700 -0.0065424042 -0.0065424042 1.6374908e-06 5.2689895e-06 1.6694325e-05 -1.7050842e-05 -0.0065424042 0 10587800 -0.0065424259 -0.0065424259 1.633998e-06 5.1137125e-06 1.6167852e-05 -1.6379571e-05 -0.0065424259 0 10587900 -0.0065424465 -0.0065424465 1.6270662e-06 4.9637303e-06 1.5662149e-05 -1.574468e-05 -0.0065424465 0 10588000 -0.0065424663 -0.0065424663 1.6171032e-06 4.8188649e-06 1.5176279e-05 -1.5143834e-05 -0.0065424663 0 10588100 -0.0065424851 -0.0065424851 1.6044782e-06 4.6789427e-06 1.4709356e-05 -1.4574864e-05 -0.0065424851 0 10588200 -0.0065425031 -0.0065425031 1.5895255e-06 4.5437953e-06 1.4260537e-05 -1.4035756e-05 -0.0065425031 0 10588300 -0.0065425203 -0.0065425203 1.5725471e-06 4.4132586e-06 1.3829023e-05 -1.352464e-05 -0.0065425203 0 10588400 -0.0065425369 -0.0065425369 1.5538162e-06 4.2871737e-06 1.3414052e-05 -1.3039777e-05 -0.0065425369 0 10588500 -0.0065425527 -0.0065425527 1.5335796e-06 4.1653861e-06 1.3014902e-05 -1.257955e-05 -0.0065425527 0 10588600 -0.0065425679 -0.0065425679 1.5120597e-06 4.0477461e-06 1.2630886e-05 -1.2142453e-05 -0.0065425679 0 10588700 -0.0065425825 -0.0065425825 1.4894572e-06 3.9341087e-06 1.226135e-05 -1.1727087e-05 -0.0065425825 0 10588800 -0.0065425966 -0.0065425966 1.4659527e-06 3.8243332e-06 1.1905672e-05 -1.1332147e-05 -0.0065425966 0 10588900 -0.0065426101 -0.0065426101 1.4417088e-06 3.7182836e-06 1.1563258e-05 -1.0956415e-05 -0.0065426101 0 10589000 -0.0065426231 -0.0065426231 1.4168716e-06 3.6158282e-06 1.1233546e-05 -1.059876e-05 -0.0065426231 0 10589100 -0.0065426357 -0.0065426357 1.3915718e-06 3.5168398e-06 1.0915998e-05 -1.0258123e-05 -0.0065426357 0 10589200 -0.0065426478 -0.0065426478 1.365927e-06 3.4211951e-06 1.0610102e-05 -9.9335165e-06 -0.0065426478 0 10589300 -0.0065426595 -0.0065426595 1.3400419e-06 3.3287751e-06 1.031537e-05 -9.6240199e-06 -0.0065426595 0 10589400 -0.0065426709 -0.0065426709 1.3140102e-06 3.2394649e-06 1.0031337e-05 -9.3287716e-06 -0.0065426709 0 10589500 -0.0065426818 -0.0065426818 1.2879152e-06 3.1531533e-06 9.7575592e-06 -9.0469668e-06 -0.0065426818 0 10589600 -0.0065426925 -0.0065426925 1.2618311e-06 3.0697332e-06 9.4936132e-06 -8.7778529e-06 -0.0065426925 0 10589700 -0.0065427028 -0.0065427028 1.2358235e-06 2.989101e-06 9.2390952e-06 -8.5207255e-06 -0.0065427028 0 10589800 -0.0065427127 -0.0065427127 1.2099504e-06 2.9111567e-06 8.9936198e-06 -8.2749254e-06 -0.0065427127 0 10589900 -0.0065427224 -0.0065427224 1.1842627e-06 2.8358041e-06 8.7568192e-06 -8.0398351e-06 -0.0065427224 0 10590000 -0.0065427319 -0.0065427319 1.1588053e-06 2.7629501e-06 8.5283419e-06 -7.8148761e-06 -0.0065427319 0 10590100 -0.006542741 -0.006542741 1.1336172e-06 2.692505e-06 8.3078523e-06 -7.5995058e-06 -0.006542741 0 10590200 -0.0065427499 -0.0065427499 1.1087322e-06 2.6243824e-06 8.0950298e-06 -7.3932155e-06 -0.0065427499 0 10590300 -0.0065427586 -0.0065427586 1.0841797e-06 2.5584988e-06 7.8895681e-06 -7.1955277e-06 -0.0065427586 0 10590400 -0.0065427671 -0.0065427671 1.0599847e-06 2.4947739e-06 7.6911742e-06 -7.005994e-06 -0.0065427671 0 10590500 -0.0065427753 -0.0065427753 1.0361684e-06 2.4331302e-06 7.4995683e-06 -6.8241933e-06 -0.0065427753 0 10590600 -0.0065427834 -0.0065427834 1.0127486e-06 2.3734931e-06 7.3144827e-06 -6.64973e-06 -0.0065427834 0 10590700 -0.0065427912 -0.0065427912 9.8974013e-07 2.3157907e-06 7.1356614e-06 -6.4822317e-06 -0.0065427912 0 10590800 -0.0065427989 -0.0065427989 9.6715489e-07 2.2599536e-06 6.9628594e-06 -6.3213483e-06 -0.0065427989 0 10590900 -0.0065428064 -0.0065428064 9.4500235e-07 2.2059151e-06 6.7958425e-06 -6.1667505e-06 -0.0065428064 0 10591000 -0.0065428137 -0.0065428137 9.232898e-07 2.1536108e-06 6.6343864e-06 -6.0181278e-06 -0.0065428137 0 10591100 -0.0065428209 -0.0065428209 9.0202247e-07 2.1029789e-06 6.4782765e-06 -5.8751879e-06 -0.0065428209 0 10591200 -0.0065428279 -0.0065428279 8.8120383e-07 2.0539596e-06 6.3273073e-06 -5.7376554e-06 -0.0065428279 0 10591300 -0.0065428347 -0.0065428347 8.6083575e-07 2.0064954e-06 6.1812822e-06 -5.6052703e-06 -0.0065428347 0 10591400 -0.0065428415 -0.0065428415 8.409187e-07 1.9605312e-06 6.0400126e-06 -5.4777876e-06 -0.0065428415 0 10591500 -0.0065428481 -0.0065428481 8.2145188e-07 1.9160134e-06 5.9033181e-06 -5.3549758e-06 -0.0065428481 0 10591600 -0.0065428545 -0.0065428545 8.0243338e-07 1.8728909e-06 5.7710257e-06 -5.2366165e-06 -0.0065428545 0 10591700 -0.0065428609 -0.0065428609 7.8386032e-07 1.8311143e-06 5.6429699e-06 -5.1225032e-06 -0.0065428609 0 10591800 -0.0065428671 -0.0065428671 7.6572894e-07 1.7906358e-06 5.5189918e-06 -5.0124408e-06 -0.0065428671 0 10591900 -0.0065428732 -0.0065428732 7.4803474e-07 1.7514098e-06 5.3989392e-06 -4.9062448e-06 -0.0065428732 0 10592000 -0.0065428792 -0.0065428792 7.3077258e-07 1.7133921e-06 5.2826663e-06 -4.8037407e-06 -0.0065428792 0 10592100 -0.0065428851 -0.0065428851 7.1393672e-07 1.6765403e-06 5.170033e-06 -4.7047631e-06 -0.0065428851 0 10592200 -0.0065428909 -0.0065428909 6.9752097e-07 1.6408134e-06 5.0609052e-06 -4.6091557e-06 -0.0065428909 0 10592300 -0.0065428967 -0.0065428967 6.8151869e-07 1.606172e-06 4.9551543e-06 -4.5167702e-06 -0.0065428967 0 10592400 -0.0065429023 -0.0065429023 6.6592293e-07 1.5725783e-06 4.8526567e-06 -4.4274662e-06 -0.0065429023 0 10592500 -0.0065429078 -0.0065429078 6.5072642e-07 1.5399958e-06 4.753294e-06 -4.3411106e-06 -0.0065429078 0 10592600 -0.0065429132 -0.0065429132 6.3592166e-07 1.5083893e-06 4.6569526e-06 -4.2575769e-06 -0.0065429132 0 10592700 -0.0065429186 -0.0065429186 6.2150097e-07 1.4777249e-06 4.5635233e-06 -4.1767452e-06 -0.0065429186 0 10592800 -0.0065429238 -0.0065429238 6.0745651e-07 1.44797e-06 4.4729014e-06 -4.0985019e-06 -0.0065429238 0 10592900 -0.006542929 -0.006542929 5.9378033e-07 1.4190934e-06 4.3849863e-06 -4.0227387e-06 -0.006542929 0 10593000 -0.0065429342 -0.0065429342 5.8046443e-07 1.3910647e-06 4.2996816e-06 -3.949353e-06 -0.0065429342 0 10593100 -0.0065429392 -0.0065429392 5.6750073e-07 1.3638549e-06 4.2168944e-06 -3.8782471e-06 -0.0065429392 0 10593200 -0.0065429442 -0.0065429442 5.5488115e-07 1.3374359e-06 4.1365358e-06 -3.8093283e-06 -0.0065429442 0 10593300 -0.0065429491 -0.0065429491 5.4259762e-07 1.3117808e-06 4.0585202e-06 -3.7425081e-06 -0.0065429491 0 10593400 -0.0065429539 -0.0065429539 5.3064211e-07 1.2868634e-06 3.9827654e-06 -3.6777025e-06 -0.0065429539 0 10593500 -0.0065429587 -0.0065429587 5.190066e-07 1.2626589e-06 3.9091925e-06 -3.6148316e-06 -0.0065429587 0 10593600 -0.0065429634 -0.0065429634 5.0768317e-07 1.2391431e-06 3.8377254e-06 -3.553819e-06 -0.0065429634 0 10593700 -0.006542968 -0.006542968 4.9666394e-07 1.2162927e-06 3.7682914e-06 -3.4945923e-06 -0.006542968 0 10593800 -0.0065429726 -0.0065429726 4.8594117e-07 1.1940854e-06 3.7008202e-06 -3.4370821e-06 -0.0065429726 0 10593900 -0.0065429772 -0.0065429772 4.7550719e-07 1.1724996e-06 3.6352444e-06 -3.3812225e-06 -0.0065429772 0 10594000 -0.0065429816 -0.0065429816 4.6535444e-07 1.1515146e-06 3.5714993e-06 -3.3269505e-06 -0.0065429816 0 10594100 -0.006542986 -0.006542986 4.554755e-07 1.1311103e-06 3.5095223e-06 -3.2742061e-06 -0.006542986 0 10594200 -0.0065429904 -0.0065429904 4.4586304e-07 1.1112674e-06 3.4492537e-06 -3.2229319e-06 -0.0065429904 0 10594300 -0.0065429947 -0.0065429947 4.3650988e-07 1.0919674e-06 3.3906355e-06 -3.1730733e-06 -0.0065429947 0 10594400 -0.006542999 -0.006542999 4.2740902e-07 1.0731923e-06 3.3336125e-06 -3.1245778e-06 -0.006542999 0 10594500 -0.0065430032 -0.0065430032 4.1855352e-07 1.054925e-06 3.2781311e-06 -3.0773955e-06 -0.0065430032 0 10594600 -0.0065430074 -0.0065430074 4.0993662e-07 1.0371487e-06 3.22414e-06 -3.0314788e-06 -0.0065430074 0 10594700 -0.0065430115 -0.0065430115 4.0155174e-07 1.0198474e-06 3.1715896e-06 -2.9867818e-06 -0.0065430115 0 10594800 -0.0065430156 -0.0065430156 3.9339239e-07 1.0030058e-06 3.1204324e-06 -2.943261e-06 -0.0065430156 0 10594900 -0.0065430196 -0.0065430196 3.8545225e-07 9.8660876e-07 3.0706225e-06 -2.9008745e-06 -0.0065430196 0 10595000 -0.0065430236 -0.0065430236 3.7772517e-07 9.706421e-07 3.0221158e-06 -2.8595824e-06 -0.0065430236 0 10595100 -0.0065430275 -0.0065430275 3.702051e-07 9.550919e-07 2.9748697e-06 -2.8193463e-06 -0.0065430275 0 10595200 -0.0065430314 -0.0065430314 3.6288619e-07 9.3994482e-07 2.9288433e-06 -2.7801295e-06 -0.0065430314 0 10595300 -0.0065430353 -0.0065430353 3.557627e-07 9.2518798e-07 2.8839972e-06 -2.741897e-06 -0.0065430353 0 10595400 -0.0065430391 -0.0065430391 3.4882905e-07 9.1080895e-07 2.8402933e-06 -2.7046151e-06 -0.0065430391 0 10595500 -0.0065430429 -0.0065430429 3.4207981e-07 8.9679577e-07 2.7976951e-06 -2.6682515e-06 -0.0065430429 0 10595600 -0.0065430466 -0.0065430466 3.3550966e-07 8.8313687e-07 2.7561673e-06 -2.6327752e-06 -0.0065430466 0 10595700 -0.0065430503 -0.0065430503 3.2911348e-07 8.6982113e-07 2.7156758e-06 -2.5981565e-06 -0.0065430503 0 10595800 -0.006543054 -0.006543054 3.2288623e-07 8.5683777e-07 2.676188e-06 -2.5643671e-06 -0.006543054 0 10595900 -0.0065430576 -0.0065430576 3.1682304e-07 8.4417641e-07 2.6376722e-06 -2.5313795e-06 -0.0065430576 0 10596000 -0.0065430612 -0.0065430612 3.1091917e-07 8.3182707e-07 2.6000979e-06 -2.4991675e-06 -0.0065430612 0 10596100 -0.0065430648 -0.0065430648 3.0516999e-07 8.1978007e-07 2.5634359e-06 -2.467706e-06 -0.0065430648 0 10596200 -0.0065430683 -0.0065430683 2.9957104e-07 8.0802608e-07 2.5276577e-06 -2.4369707e-06 -0.0065430683 0 10596300 -0.0065430718 -0.0065430718 2.9411793e-07 7.9655609e-07 2.4927361e-06 -2.4069384e-06 -0.0065430718 0 10596400 -0.0065430752 -0.0065430752 2.8880647e-07 7.8536145e-07 2.4586447e-06 -2.3775867e-06 -0.0065430752 0 10596500 -0.0065430787 -0.0065430787 2.8363253e-07 7.7443376e-07 2.4253581e-06 -2.3488943e-06 -0.0065430787 0 10596600 -0.0065430821 -0.0065430821 2.7859211e-07 7.6376491e-07 2.3928518e-06 -2.3208404e-06 -0.0065430821 0 10596700 -0.0065430854 -0.0065430854 2.7368133e-07 7.5334709e-07 2.361102e-06 -2.2934051e-06 -0.0065430854 0 10596800 -0.0065430888 -0.0065430888 2.6889644e-07 7.4317274e-07 2.330086e-06 -2.2665695e-06 -0.0065430888 0 10596900 -0.0065430921 -0.0065430921 2.6423379e-07 7.332346e-07 2.2997818e-06 -2.240315e-06 -0.0065430921 0 10597000 -0.0065430953 -0.0065430953 2.5968982e-07 7.2352558e-07 2.2701679e-06 -2.2146241e-06 -0.0065430953 0 10597100 -0.0065430986 -0.0065430986 2.552611e-07 7.1403892e-07 2.241224e-06 -2.1894796e-06 -0.0065430986 0 10597119 -0.0065430992 -0.0065430992 2.5443239e-07 7.1226104e-07 2.2357987e-06 -2.1847626e-06 -0.0065430992 0 Loop time of 43.7979 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654222585252 -0.00654309916509 -0.00654309919736 Force two-norm initial, final = 7.14079e-05 5.68096e-06 Force max component initial, final = 6.90028e-05 1.32025e-06 Final line search alpha, max atom move = 1 1.32025e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.271 | 39.271 | 39.271 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87735 | 0.87735 | 0.87735 | 0.0 | 2.00 Output | 0.036024 | 0.036024 | 0.036024 | 0.0 | 0.08 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.35 Other | | 3.46 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10597119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10597119 -0.0065424864 -0.0065424864 0.0008553586 0.00016714559 -0.00046473496 0.0028636652 -0.0065424864 0 10597200 -0.0065424901 -0.0065424901 6.4764066e-07 1.8268365e-06 -2.7837409e-08 1.4392289e-07 -0.0065424901 0 10597300 -0.0065424942 -0.0065424942 6.1501904e-07 1.2885196e-06 3.969493e-06 -3.4129555e-06 -0.0065424942 0 10597400 -0.0065424982 -0.0065424982 6.0016181e-07 1.2561904e-06 3.8938299e-06 -3.3495348e-06 -0.0065424982 0 10597500 -0.0065425022 -0.0065425022 5.8571553e-07 1.2299684e-06 3.8141105e-06 -3.2869323e-06 -0.0065425022 0 10597600 -0.0065425061 -0.0065425061 5.7166953e-07 1.2045606e-06 3.7368339e-06 -3.2263859e-06 -0.0065425061 0 10597700 -0.0065425099 -0.0065425099 5.5801437e-07 1.1799235e-06 3.6619277e-06 -3.167808e-06 -0.0065425099 0 10597800 -0.0065425137 -0.0065425137 5.4474057e-07 1.1560304e-06 3.5893067e-06 -3.1111154e-06 -0.0065425137 0 10597900 -0.0065425175 -0.0065425175 5.3183875e-07 1.1328557e-06 3.5188894e-06 -3.0562288e-06 -0.0065425175 0 10598000 -0.0065425212 -0.0065425212 5.1929954e-07 1.1103746e-06 3.4505974e-06 -3.0030733e-06 -0.0065425212 0 10598100 -0.0065425249 -0.0065425249 5.0711367e-07 1.0885633e-06 3.3843551e-06 -2.9515774e-06 -0.0065425249 0 10598200 -0.0065425285 -0.0065425285 4.9527195e-07 1.0673988e-06 3.3200901e-06 -2.9016731e-06 -0.0065425285 0 10598300 -0.0065425321 -0.0065425321 4.8376532e-07 1.046859e-06 3.2577327e-06 -2.8532958e-06 -0.0065425321 0 10598400 -0.0065425356 -0.0065425356 4.7258481e-07 1.0269226e-06 3.1972158e-06 -2.806384e-06 -0.0065425356 0 10598500 -0.0065425391 -0.0065425391 4.6172163e-07 1.0075689e-06 3.1384751e-06 -2.7608791e-06 -0.0065425391 0 10598600 -0.0065425426 -0.0065425426 4.5116711e-07 9.8877815e-07 3.0814485e-06 -2.7167254e-06 -0.0065425426 0 10598700 -0.006542546 -0.006542546 4.4091272e-07 9.7053128e-07 3.0260765e-06 -2.6738697e-06 -0.006542546 0 10598800 -0.0065425494 -0.0065425494 4.309501e-07 9.5280988e-07 2.9723018e-06 -2.6322614e-06 -0.0065425494 0 10598900 -0.0065425528 -0.0065425528 4.2127106e-07 9.3559617e-07 2.9200691e-06 -2.5918521e-06 -0.0065425528 0 10599000 -0.0065425561 -0.0065425561 4.1186755e-07 9.1887307e-07 2.8693254e-06 -2.5525958e-06 -0.0065425561 0 10599100 -0.0065425594 -0.0065425594 4.0273174e-07 9.0262411e-07 2.8200198e-06 -2.5144486e-06 -0.0065425594 0 10599200 -0.0065425626 -0.0065425626 3.9385591e-07 8.8683337e-07 2.7721029e-06 -2.4773685e-06 -0.0065425626 0 10599300 -0.0065425658 -0.0065425658 3.8523258e-07 8.7148555e-07 2.7255277e-06 -2.4413155e-06 -0.0065425658 0 10599400 -0.006542569 -0.006542569 3.7685439e-07 8.565659e-07 2.6802485e-06 -2.4062512e-06 -0.006542569 0 10599500 -0.0065425722 -0.0065425722 3.6871418e-07 8.4206016e-07 2.6362215e-06 -2.3721391e-06 -0.0065425722 0 10599600 -0.0065425753 -0.0065425753 3.6080497e-07 8.2795464e-07 2.5934046e-06 -2.3389444e-06 -0.0065425753 0 10599700 -0.0065425784 -0.0065425784 3.5311995e-07 8.1423606e-07 2.5517573e-06 -2.3066335e-06 -0.0065425784 0 10599800 -0.0065425815 -0.0065425815 3.4565249e-07 8.0089172e-07 2.5112403e-06 -2.2751745e-06 -0.0065425815 0 10599900 -0.0065425845 -0.0065425845 3.3839614e-07 7.879093e-07 2.471816e-06 -2.2445369e-06 -0.0065425845 0 10600000 -0.0065425876 -0.0065425876 3.3134457e-07 7.7527691e-07 2.4334482e-06 -2.2146914e-06 -0.0065425876 0 10600100 -0.0065425906 -0.0065425906 3.2449171e-07 7.6298317e-07 2.396102e-06 -2.18561e-06 -0.0065425906 0 10600200 -0.0065425935 -0.0065425935 3.1783158e-07 7.5101702e-07 2.3597437e-06 -2.1572659e-06 -0.0065425935 0 10600300 -0.0065425965 -0.0065425965 3.1135839e-07 7.3936782e-07 2.3243408e-06 -2.1296335e-06 -0.0065425965 0 10600400 -0.0065425994 -0.0065425994 3.0506651e-07 7.2802531e-07 2.2898623e-06 -2.102688e-06 -0.0065425994 0 10600500 -0.0065426023 -0.0065426023 2.9895049e-07 7.1697961e-07 2.2562779e-06 -2.076406e-06 -0.0065426023 0 10600600 -0.0065426051 -0.0065426051 2.9300501e-07 7.0622117e-07 2.2235586e-06 -2.0507648e-06 -0.0065426051 0 10600700 -0.006542608 -0.006542608 2.872249e-07 6.9574077e-07 2.1916766e-06 -2.0257427e-06 -0.006542608 0 10600800 -0.0065426108 -0.0065426108 2.8160517e-07 6.8552954e-07 2.1606049e-06 -2.0013189e-06 -0.0065426108 0 10600900 -0.0065426136 -0.0065426136 2.7614095e-07 6.7557892e-07 2.1303175e-06 -1.9774736e-06 -0.0065426136 0 10601000 -0.0065426164 -0.0065426164 2.7082751e-07 6.6588061e-07 2.1007893e-06 -1.9541874e-06 -0.0065426164 0 10601100 -0.0065426191 -0.0065426191 2.656603e-07 6.5642668e-07 2.0719963e-06 -1.9314421e-06 -0.0065426191 0 10601200 -0.0065426218 -0.0065426218 2.6063485e-07 6.4720937e-07 2.0439151e-06 -1.9092199e-06 -0.0065426218 0 10601300 -0.0065426245 -0.0065426245 2.5574688e-07 6.3822131e-07 2.0165233e-06 -1.887504e-06 -0.0065426245 0 10601400 -0.0065426272 -0.0065426272 2.5099218e-07 6.2945528e-07 1.9897992e-06 -1.8662779e-06 -0.0065426272 0 10601500 -0.0065426299 -0.0065426299 2.4636673e-07 6.2090439e-07 1.963722e-06 -1.8455262e-06 -0.0065426299 0 10601600 -0.0065426325 -0.0065426325 2.4186658e-07 6.1256194e-07 1.9382715e-06 -1.8252336e-06 -0.0065426325 0 10601700 -0.0065426352 -0.0065426352 2.3748795e-07 6.0442149e-07 1.9134282e-06 -1.8053858e-06 -0.0065426352 0 10601800 -0.0065426378 -0.0065426378 2.3322713e-07 5.9647683e-07 1.8891734e-06 -1.7859689e-06 -0.0065426378 0 10601900 -0.0065426404 -0.0065426404 2.2908054e-07 5.887219e-07 1.865489e-06 -1.7669693e-06 -0.0065426404 0 10602000 -0.0065426429 -0.0065426429 2.2504473e-07 5.8115095e-07 1.8423576e-06 -1.7483743e-06 -0.0065426429 0 10602100 -0.0065426455 -0.0065426455 2.2111634e-07 5.7375833e-07 1.8197622e-06 -1.7301715e-06 -0.0065426455 0 10602200 -0.006542648 -0.006542648 2.1729212e-07 5.6653866e-07 1.7976866e-06 -1.7123489e-06 -0.006542648 0 10602300 -0.0065426505 -0.0065426505 2.1356892e-07 5.594867e-07 1.776115e-06 -1.694895e-06 -0.0065426505 0 10602400 -0.006542653 -0.006542653 2.0994367e-07 5.5259739e-07 1.7550324e-06 -1.6777988e-06 -0.006542653 0 10602500 -0.0065426555 -0.0065426555 2.0641343e-07 5.4586586e-07 1.734424e-06 -1.6610496e-06 -0.0065426555 0 10602600 -0.0065426579 -0.0065426579 2.0297534e-07 5.3928741e-07 1.7142757e-06 -1.6446371e-06 -0.0065426579 0 10602700 -0.0065426604 -0.0065426604 1.9962661e-07 5.3285746e-07 1.6945739e-06 -1.6285515e-06 -0.0065426604 0 10602800 -0.0065426628 -0.0065426628 1.9636457e-07 5.2657164e-07 1.6753053e-06 -1.6127832e-06 -0.0065426628 0 10602900 -0.0065426652 -0.0065426652 1.9318661e-07 5.2042568e-07 1.6564572e-06 -1.597323e-06 -0.0065426652 0 10603000 -0.0065426676 -0.0065426676 1.9009023e-07 5.1441549e-07 1.6380173e-06 -1.5821621e-06 -0.0065426676 0 10603100 -0.00654267 -0.00654267 1.8707296e-07 5.0853707e-07 1.6199737e-06 -1.5672918e-06 -0.00654267 0 10603200 -0.0065426723 -0.0065426723 1.8413246e-07 5.0278661e-07 1.6023148e-06 -1.552704e-06 -0.0065426723 0 10603300 -0.0065426747 -0.0065426747 1.8126643e-07 4.971604e-07 1.5850296e-06 -1.5383907e-06 -0.0065426747 0 10603400 -0.006542677 -0.006542677 1.7847267e-07 4.9165483e-07 1.5681073e-06 -1.5243442e-06 -0.006542677 0 10603500 -0.0065426793 -0.0065426793 1.7574902e-07 4.8626645e-07 1.5515376e-06 -1.510557e-06 -0.0065426793 0 10603600 -0.0065426816 -0.0065426816 1.7309341e-07 4.8099192e-07 1.5353104e-06 -1.4970221e-06 -0.0065426816 0 10603700 -0.0065426839 -0.0065426839 1.7050383e-07 4.7582797e-07 1.519416e-06 -1.4837324e-06 -0.0065426839 0 10603800 -0.0065426862 -0.0065426862 1.6797833e-07 4.707715e-07 1.503845e-06 -1.4706814e-06 -0.0065426862 0 10603900 -0.0065426884 -0.0065426884 1.6551503e-07 4.6581943e-07 1.4885883e-06 -1.4578626e-06 -0.0065426884 0 10604000 -0.0065426907 -0.0065426907 1.6311211e-07 4.6096887e-07 1.4736372e-06 -1.4452698e-06 -0.0065426907 0 10604100 -0.0065426929 -0.0065426929 1.6076777e-07 4.5621695e-07 1.4589832e-06 -1.4328968e-06 -0.0065426929 0 10604200 -0.0065426951 -0.0065426951 1.5848034e-07 4.5156096e-07 1.444618e-06 -1.420738e-06 -0.0065426951 0 10604300 -0.0065426973 -0.0065426973 1.5624815e-07 4.4699822e-07 1.4305338e-06 -1.4087876e-06 -0.0065426973 0 10604400 -0.0065426995 -0.0065426995 1.5406958e-07 4.4252616e-07 1.4167228e-06 -1.3970402e-06 -0.0065426995 0 10604500 -0.0065427016 -0.0065427016 1.5194309e-07 4.381423e-07 1.4031776e-06 -1.3854907e-06 -0.0065427016 0 10604600 -0.0065427038 -0.0065427038 1.4986718e-07 4.3384424e-07 1.389891e-06 -1.3741338e-06 -0.0065427038 0 10604700 -0.0065427059 -0.0065427059 1.4784037e-07 4.2962963e-07 1.3768561e-06 -1.3629646e-06 -0.0065427059 0 10604800 -0.0065427081 -0.0065427081 1.4586126e-07 4.2549623e-07 1.364066e-06 -1.3519785e-06 -0.0065427081 0 10604900 -0.0065427102 -0.0065427102 1.4392849e-07 4.2144184e-07 1.3515143e-06 -1.3411707e-06 -0.0065427102 0 10605000 -0.0065427123 -0.0065427123 1.4204074e-07 4.1746437e-07 1.3391946e-06 -1.3305368e-06 -0.0065427123 0 10605100 -0.0065427144 -0.0065427144 1.401967e-07 4.1356175e-07 1.3271009e-06 -1.3200725e-06 -0.0065427144 0 10605200 -0.0065427164 -0.0065427164 1.3839516e-07 4.0973201e-07 1.3152271e-06 -1.3097737e-06 -0.0065427164 0 10605300 -0.0065427185 -0.0065427185 1.3663489e-07 4.0597321e-07 1.3035676e-06 -1.2996361e-06 -0.0065427185 0 10605400 -0.0065427205 -0.0065427205 1.3491475e-07 4.0228352e-07 1.2921168e-06 -1.289656e-06 -0.0065427205 0 10605500 -0.0065427226 -0.0065427226 1.3323359e-07 3.986611e-07 1.2808692e-06 -1.2798295e-06 -0.0065427226 0 10605600 -0.0065427246 -0.0065427246 1.3159033e-07 3.9510425e-07 1.2698197e-06 -1.270153e-06 -0.0065427246 0 10605700 -0.0065427266 -0.0065427266 1.299839e-07 3.9161124e-07 1.2589633e-06 -1.2606228e-06 -0.0065427266 0 10605800 -0.0065427286 -0.0065427286 1.2841328e-07 3.8818044e-07 1.248295e-06 -1.2512356e-06 -0.0065427286 0 10605900 -0.0065427306 -0.0065427306 1.2687747e-07 3.8481027e-07 1.23781e-06 -1.2419878e-06 -0.0065427306 0 10606000 -0.0065427326 -0.0065427326 1.2537552e-07 3.8149919e-07 1.2275038e-06 -1.2328764e-06 -0.0065427326 0 10606100 -0.0065427346 -0.0065427346 1.2390647e-07 3.7824568e-07 1.2173718e-06 -1.2238981e-06 -0.0065427346 0 10606200 -0.0065427365 -0.0065427365 1.2246944e-07 3.7504832e-07 1.2074099e-06 -1.2150499e-06 -0.0065427365 0 10606300 -0.0065427385 -0.0065427385 1.2106354e-07 3.719057e-07 1.1976137e-06 -1.2063288e-06 -0.0065427385 0 10606400 -0.0065427404 -0.0065427404 1.1968792e-07 3.6881647e-07 1.1879792e-06 -1.1977319e-06 -0.0065427404 0 10606500 -0.0065427423 -0.0065427423 1.1834176e-07 3.6577928e-07 1.1785025e-06 -1.1892565e-06 -0.0065427423 0 10606600 -0.0065427442 -0.0065427442 1.1702426e-07 3.6279288e-07 1.1691796e-06 -1.1808997e-06 -0.0065427442 0 10606700 -0.0065427461 -0.0065427461 1.1573464e-07 3.59856e-07 1.160007e-06 -1.1726591e-06 -0.0065427461 0 10606800 -0.006542748 -0.006542748 1.1447216e-07 3.5696746e-07 1.150981e-06 -1.164532e-06 -0.006542748 0 10606900 -0.0065427499 -0.0065427499 1.1323609e-07 3.5412608e-07 1.1420981e-06 -1.1565159e-06 -0.0065427499 0 10607000 -0.0065427518 -0.0065427518 1.1202571e-07 3.5133073e-07 1.1333549e-06 -1.1486084e-06 -0.0065427518 0 10607100 -0.0065427536 -0.0065427536 1.1084036e-07 3.485803e-07 1.1247481e-06 -1.1408073e-06 -0.0065427536 0 10607119 -0.006542754 -0.006542754 1.1061792e-07 3.4806271e-07 1.1231279e-06 -1.1393369e-06 -0.006542754 0 Loop time of 43.8819 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654248640708 -0.00654275396475 -0.00654275398326 Force two-norm initial, final = 1.00393e-05 4.30251e-06 Force max component initial, final = 7.5767e-06 8.86869e-07 Final line search alpha, max atom move = 1 8.86869e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.56 | 39.56 | 39.56 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99977 | 0.99977 | 0.99977 | 0.0 | 2.28 Output | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.05 Modify | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.25 Other | | 3.19 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10607119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10607119 -0.0065378804 -0.0065378804 0.0068702022 -0.002556444 -0.00027431235 0.023441363 -0.0065378804 0 10607200 -0.0065379202 -0.0065379202 2.4164319e-06 -1.8546396e-05 1.3024386e-05 1.2771306e-05 -0.0065379202 0 10607300 -0.0065379399 -0.0065379399 2.1984864e-06 7.3037455e-06 1.5492395e-05 -1.6200681e-05 -0.0065379399 0 10607400 -0.0065379586 -0.0065379586 2.1781025e-06 7.1174086e-06 1.4974967e-05 -1.5558069e-05 -0.0065379586 0 10607500 -0.0065379763 -0.0065379763 2.1550166e-06 6.9009234e-06 1.4502675e-05 -1.4938548e-05 -0.0065379763 0 10607600 -0.0065379932 -0.0065379932 2.1295221e-06 6.6921626e-06 1.4048767e-05 -1.4352363e-05 -0.0065379932 0 10607700 -0.0065380093 -0.0065380093 2.1019528e-06 6.4909142e-06 1.361236e-05 -1.3797415e-05 -0.0065380093 0 10607800 -0.0065380246 -0.0065380246 2.0726104e-06 6.2968888e-06 1.3192689e-05 -1.3271747e-05 -0.0065380246 0 10607900 -0.0065380392 -0.0065380392 2.0417671e-06 6.1098081e-06 1.2789031e-05 -1.2773537e-05 -0.0065380392 0 10608000 -0.0065380531 -0.0065380531 2.0096686e-06 5.9294052e-06 1.2400694e-05 -1.2301093e-05 -0.0065380531 0 10608100 -0.0065380665 -0.0065380665 1.9765361e-06 5.7554237e-06 1.2027022e-05 -1.1852838e-05 -0.0065380665 0 10608200 -0.0065380792 -0.0065380792 1.9425686e-06 5.5876174e-06 1.1667391e-05 -1.1427302e-05 -0.0065380792 0 10608300 -0.0065380914 -0.0065380914 1.9079451e-06 5.4257499e-06 1.1321204e-05 -1.1023118e-05 -0.0065380914 0 10608400 -0.0065381031 -0.0065381031 1.872826e-06 5.2695941e-06 1.0987894e-05 -1.063901e-05 -0.0065381031 0 10608500 -0.0065381144 -0.0065381144 1.8373552e-06 5.1189321e-06 1.0666922e-05 -1.0273788e-05 -0.0065381144 0 10608600 -0.0065381252 -0.0065381252 1.8016611e-06 4.9735545e-06 1.0357771e-05 -9.9263419e-06 -0.0065381252 0 10608700 -0.0065381355 -0.0065381355 1.7658585e-06 4.8332602e-06 1.005995e-05 -9.595635e-06 -0.0065381355 0 10608800 -0.0065381455 -0.0065381455 1.7300494e-06 4.6978563e-06 9.7729914e-06 -9.2806995e-06 -0.0065381455 0 10608900 -0.0065381552 -0.0065381552 1.6943246e-06 4.5671572e-06 9.4964472e-06 -8.9806306e-06 -0.0065381552 0 10609000 -0.0065381644 -0.0065381644 1.6587643e-06 4.4409849e-06 9.2298909e-06 -8.6945828e-06 -0.0065381644 0 10609100 -0.0065381734 -0.0065381734 1.6234394e-06 4.3191682e-06 8.972915e-06 -8.421765e-06 -0.0065381734 0 10609200 -0.006538182 -0.006538182 1.5884122e-06 4.2015431e-06 8.7251305e-06 -8.1614371e-06 -0.006538182 0 10609300 -0.0065381904 -0.0065381904 1.5537371e-06 4.0879515e-06 8.486166e-06 -7.9129061e-06 -0.0065381904 0 10609400 -0.0065381985 -0.0065381985 1.5194617e-06 3.9782419e-06 8.2556663e-06 -7.675523e-06 -0.0065381985 0 10609500 -0.0065382063 -0.0065382063 1.4856272e-06 3.8722688e-06 8.0332924e-06 -7.4486796e-06 -0.0065382063 0 10609600 -0.0065382139 -0.0065382139 1.4522688e-06 3.7698922e-06 7.81872e-06 -7.2318057e-06 -0.0065382139 0 10609700 -0.0065382213 -0.0065382213 1.4194168e-06 3.6709778e-06 7.6116391e-06 -7.0243665e-06 -0.0065382213 0 10609800 -0.0065382285 -0.0065382285 1.3870965e-06 3.5753964e-06 7.4117534e-06 -6.8258602e-06 -0.0065382285 0 10609900 -0.0065382354 -0.0065382354 1.3553293e-06 3.4830241e-06 7.2187793e-06 -6.6358156e-06 -0.0065382354 0 10610000 -0.0065382422 -0.0065382422 1.3241324e-06 3.3937417e-06 7.0324458e-06 -6.4537902e-06 -0.0065382422 0 10610100 -0.0065382488 -0.0065382488 1.2935199e-06 3.3074346e-06 6.8524932e-06 -6.2793681e-06 -0.0065382488 0 10610200 -0.0065382552 -0.0065382552 1.2635026e-06 3.2239929e-06 6.6786733e-06 -6.1121584e-06 -0.0065382552 0 10610300 -0.0065382615 -0.0065382615 1.2340886e-06 3.1433109e-06 6.5107482e-06 -5.9517934e-06 -0.0065382615 0 10610400 -0.0065382676 -0.0065382676 1.2052835e-06 3.0652869e-06 6.3484906e-06 -5.7979272e-06 -0.0065382676 0 10610500 -0.0065382736 -0.0065382736 1.1770906e-06 2.9898234e-06 6.1916823e-06 -5.6502339e-06 -0.0065382736 0 10610600 -0.0065382794 -0.0065382794 1.1495115e-06 2.9168265e-06 6.0401146e-06 -5.5084067e-06 -0.0065382794 0 10610700 -0.0065382851 -0.0065382851 1.1225457e-06 2.846206e-06 5.8935876e-06 -5.3721567e-06 -0.0065382851 0 10610800 -0.0065382906 -0.0065382906 1.0961913e-06 2.7778753e-06 5.7519098e-06 -5.2412112e-06 -0.0065382906 0 10610900 -0.0065382961 -0.0065382961 1.070445e-06 2.711751e-06 5.6148974e-06 -5.1153133e-06 -0.0065382961 0 10611000 -0.0065383014 -0.0065383014 1.0453024e-06 2.6477531e-06 5.4823745e-06 -4.9942204e-06 -0.0065383014 0 10611100 -0.0065383066 -0.0065383066 1.0207578e-06 2.5858046e-06 5.3541725e-06 -4.8777036e-06 -0.0065383066 0 10611200 -0.0065383118 -0.0065383118 9.9680476e-07 2.5258313e-06 5.2301297e-06 -4.7655467e-06 -0.0065383118 0 10611300 -0.0065383168 -0.0065383168 9.7343588e-07 2.4677623e-06 5.1100909e-06 -4.6575455e-06 -0.0065383168 0 10611400 -0.0065383217 -0.0065383217 9.5064317e-07 2.4115291e-06 4.9939074e-06 -4.5535069e-06 -0.0065383217 0 10611500 -0.0065383266 -0.0065383266 9.2841799e-07 2.3570658e-06 4.8814365e-06 -4.4532483e-06 -0.0065383266 0 10611600 -0.0065383313 -0.0065383313 9.0675119e-07 2.3043092e-06 4.7725415e-06 -4.356597e-06 -0.0065383313 0 10611700 -0.006538336 -0.006538336 8.8563322e-07 2.2531984e-06 4.6670908e-06 -4.2633896e-06 -0.006538336 0 10611800 -0.0065383406 -0.0065383406 8.6505415e-07 2.203675e-06 4.5649586e-06 -4.1734711e-06 -0.0065383406 0 10611900 -0.0065383451 -0.0065383451 8.4500375e-07 2.1556826e-06 4.4660238e-06 -4.0866951e-06 -0.0065383451 0 10612000 -0.0065383495 -0.0065383495 8.254716e-07 2.1091671e-06 4.3701703e-06 -4.0029226e-06 -0.0065383495 0 10612100 -0.0065383539 -0.0065383539 8.0644707e-07 2.0640765e-06 4.2772866e-06 -3.9220219e-06 -0.0065383539 0 10612200 -0.0065383582 -0.0065383582 7.8791941e-07 2.0203605e-06 4.1872657e-06 -3.843868e-06 -0.0065383582 0 10612300 -0.0065383625 -0.0065383625 7.6987781e-07 1.9779711e-06 4.1000047e-06 -3.7683424e-06 -0.0065383625 0 10612400 -0.0065383666 -0.0065383666 7.5231138e-07 1.9368619e-06 4.0154049e-06 -3.6953326e-06 -0.0065383666 0 10612500 -0.0065383708 -0.0065383708 7.3520924e-07 1.8969881e-06 3.9333714e-06 -3.6247318e-06 -0.0065383708 0 10612600 -0.0065383748 -0.0065383748 7.1856051e-07 1.8583069e-06 3.8538131e-06 -3.5564385e-06 -0.0065383748 0 10612700 -0.0065383788 -0.0065383788 7.0235438e-07 1.8207769e-06 3.7766424e-06 -3.4903562e-06 -0.0065383788 0 10612800 -0.0065383828 -0.0065383828 6.865801e-07 1.7843584e-06 3.7017752e-06 -3.4263933e-06 -0.0065383828 0 10612900 -0.0065383867 -0.0065383867 6.7122701e-07 1.7490131e-06 3.6291304e-06 -3.3644625e-06 -0.0065383867 0 10613000 -0.0065383905 -0.0065383905 6.5628455e-07 1.714704e-06 3.5586305e-06 -3.3044808e-06 -0.0065383905 0 10613100 -0.0065383943 -0.0065383943 6.417423e-07 1.6813958e-06 3.4902006e-06 -3.2463694e-06 -0.0065383943 0 10613200 -0.0065383981 -0.0065383981 6.2758997e-07 1.6490542e-06 3.4237687e-06 -3.190053e-06 -0.0065383981 0 10613300 -0.0065384018 -0.0065384018 6.1381742e-07 1.6176464e-06 3.3592659e-06 -3.1354601e-06 -0.0065384018 0 10613400 -0.0065384055 -0.0065384055 6.0041468e-07 1.5871407e-06 3.2966256e-06 -3.0825223e-06 -0.0065384055 0 10613500 -0.0065384091 -0.0065384091 5.8737194e-07 1.5575066e-06 3.2357839e-06 -3.0311747e-06 -0.0065384091 0 10613600 -0.0065384127 -0.0065384127 5.7467957e-07 1.5287147e-06 3.1766792e-06 -2.9813552e-06 -0.0065384127 0 10613700 -0.0065384162 -0.0065384162 5.6232813e-07 1.5007368e-06 3.1192523e-06 -2.9330047e-06 -0.0065384162 0 10613800 -0.0065384197 -0.0065384197 5.5030835e-07 1.4735455e-06 3.0634463e-06 -2.8860667e-06 -0.0065384197 0 10613900 -0.0065384232 -0.0065384232 5.3861117e-07 1.4471146e-06 3.0092063e-06 -2.8404874e-06 -0.0065384232 0 10614000 -0.0065384266 -0.0065384266 5.2722772e-07 1.4214189e-06 2.9564796e-06 -2.7962154e-06 -0.0065384266 0 10614100 -0.00653843 -0.00653843 5.1614931e-07 1.396434e-06 2.9052155e-06 -2.7532015e-06 -0.00653843 0 10614200 -0.0065384334 -0.0065384334 5.0536746e-07 1.3721363e-06 2.8553649e-06 -2.7113988e-06 -0.0065384334 0 10614300 -0.0065384367 -0.0065384367 4.9487389e-07 1.3485032e-06 2.8068809e-06 -2.6707624e-06 -0.0065384367 0 10614400 -0.00653844 -0.00653844 4.8466052e-07 1.325513e-06 2.759718e-06 -2.6312495e-06 -0.00653844 0 10614500 -0.0065384432 -0.0065384432 4.7471944e-07 1.3031447e-06 2.7138327e-06 -2.592819e-06 -0.0065384432 0 10614600 -0.0065384465 -0.0065384465 4.6504297e-07 1.2813778e-06 2.6691828e-06 -2.5554317e-06 -0.0065384465 0 10614700 -0.0065384497 -0.0065384497 4.5562361e-07 1.260193e-06 2.6257279e-06 -2.5190501e-06 -0.0065384497 0 10614800 -0.0065384528 -0.0065384528 4.4645406e-07 1.2395714e-06 2.583429e-06 -2.4836382e-06 -0.0065384528 0 10614900 -0.006538456 -0.006538456 4.3752717e-07 1.2194949e-06 2.5422483e-06 -2.4491617e-06 -0.006538456 0 10615000 -0.0065384591 -0.0065384591 4.2883604e-07 1.1999458e-06 2.5021497e-06 -2.4155875e-06 -0.0065384591 0 10615100 -0.0065384621 -0.0065384621 4.2037392e-07 1.1809074e-06 2.4630984e-06 -2.382884e-06 -0.0065384621 0 10615200 -0.0065384652 -0.0065384652 4.1213422e-07 1.1623634e-06 2.4250604e-06 -2.3510211e-06 -0.0065384652 0 10615300 -0.0065384682 -0.0065384682 4.041106e-07 1.144298e-06 2.3880036e-06 -2.3199698e-06 -0.0065384682 0 10615400 -0.0065384712 -0.0065384712 3.9629682e-07 1.1266961e-06 2.3518965e-06 -2.2897021e-06 -0.0065384712 0 10615500 -0.0065384742 -0.0065384742 3.8868686e-07 1.1095431e-06 2.3167089e-06 -2.2601914e-06 -0.0065384742 0 10615600 -0.0065384771 -0.0065384771 3.8127483e-07 1.0928248e-06 2.2824119e-06 -2.2314123e-06 -0.0065384771 0 10615700 -0.0065384801 -0.0065384801 3.7405505e-07 1.0765277e-06 2.2489773e-06 -2.2033399e-06 -0.0065384801 0 10615800 -0.006538483 -0.006538483 3.6702197e-07 1.0606387e-06 2.2163782e-06 -2.1759509e-06 -0.006538483 0 10615900 -0.0065384858 -0.0065384858 3.6017022e-07 1.045145e-06 2.1845882e-06 -2.1492226e-06 -0.0065384858 0 10616000 -0.0065384887 -0.0065384887 3.5349457e-07 1.0300345e-06 2.1535824e-06 -2.1231332e-06 -0.0065384887 0 10616100 -0.0065384915 -0.0065384915 3.4698992e-07 1.0152953e-06 2.1233364e-06 -2.0976619e-06 -0.0065384915 0 10616200 -0.0065384943 -0.0065384943 3.4065138e-07 1.0009159e-06 2.0938268e-06 -2.0727886e-06 -0.0065384943 0 10616300 -0.0065384971 -0.0065384971 3.3447414e-07 9.8688555e-07 2.0650309e-06 -2.048494e-06 -0.0065384971 0 10616400 -0.0065384999 -0.0065384999 3.2845356e-07 9.7319343e-07 2.0369268e-06 -2.0247596e-06 -0.0065384999 0 10616500 -0.0065385026 -0.0065385026 3.2258515e-07 9.5982935e-07 2.0094936e-06 -2.0015675e-06 -0.0065385026 0 10616600 -0.0065385054 -0.0065385054 3.1686453e-07 9.4678338e-07 1.9827109e-06 -1.9789007e-06 -0.0065385054 0 10616700 -0.0065385081 -0.0065385081 3.1128743e-07 9.3404595e-07 1.9565589e-06 -1.9567425e-06 -0.0065385081 0 10616800 -0.0065385107 -0.0065385107 3.0584977e-07 9.2160782e-07 1.9310187e-06 -1.9350773e-06 -0.0065385107 0 10616900 -0.0065385134 -0.0065385134 3.0054752e-07 9.0946004e-07 1.9060721e-06 -1.9138896e-06 -0.0065385134 0 10617000 -0.006538516 -0.006538516 2.9537683e-07 8.97594e-07 1.8817013e-06 -1.8931648e-06 -0.006538516 0 10617100 -0.0065385187 -0.0065385187 2.9033393e-07 8.8600135e-07 1.8578891e-06 -1.8728887e-06 -0.0065385187 0 10617119 -0.0065385192 -0.0065385192 2.8938992e-07 8.8382899e-07 1.8534266e-06 -1.8690858e-06 -0.0065385192 0 Loop time of 43.9254 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653788037512 -0.00653851914284 -0.00653851916896 Force two-norm initial, final = 6.41179e-05 5.11113e-06 Force max component initial, final = 6.20258e-05 1.09698e-06 Final line search alpha, max atom move = 1 1.09698e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0889 | 1.0889 | 1.0889 | 0.0 | 2.48 Output | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.05 Modify | 0.047589 | 0.047589 | 0.047589 | 0.0 | 0.11 Other | | 3.507 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10617119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10617119 -0.0065341594 -0.0065341594 0.006239837 -0.0021885448 -0.00010901937 0.021017075 -0.0065341594 0 10617200 -0.0065341934 -0.0065341934 2.6413548e-06 -1.3681773e-05 1.2078666e-05 9.5271712e-06 -0.0065341934 0 10617300 -0.0065342117 -0.0065342117 2.4285282e-06 8.8027175e-06 1.4312432e-05 -1.5829565e-05 -0.0065342117 0 10617400 -0.0065342292 -0.0065342292 2.3931365e-06 8.5658364e-06 1.3845293e-05 -1.523172e-05 -0.0065342292 0 10617500 -0.0065342459 -0.0065342459 2.3561817e-06 8.3060694e-06 1.341787e-05 -1.4655394e-05 -0.0065342459 0 10617600 -0.0065342619 -0.0065342619 2.3178805e-06 8.0558665e-06 1.3006954e-05 -1.4109179e-05 -0.0065342619 0 10617700 -0.0065342771 -0.0065342771 2.2784838e-06 7.8149097e-06 1.2611756e-05 -1.3591214e-05 -0.0065342771 0 10617800 -0.0065342917 -0.0065342917 2.2382169e-06 7.5828218e-06 1.2231595e-05 -1.3099766e-05 -0.0065342917 0 10617900 -0.0065343056 -0.0065343056 2.1972815e-06 7.3592418e-06 1.1865824e-05 -1.2633221e-05 -0.0065343056 0 10618000 -0.006534319 -0.006534319 2.1558586e-06 7.1438248e-06 1.1513825e-05 -1.2190074e-05 -0.006534319 0 10618100 -0.0065343319 -0.0065343319 2.1141097e-06 6.9362407e-06 1.1175012e-05 -1.1768924e-05 -0.0065343319 0 10618200 -0.0065343442 -0.0065343442 2.0721787e-06 6.7361744e-06 1.0848825e-05 -1.1368463e-05 -0.0065343442 0 10618300 -0.0065343561 -0.0065343561 2.0301938e-06 6.5433238e-06 1.0534732e-05 -1.0987474e-05 -0.0065343561 0 10618400 -0.0065343675 -0.0065343675 1.9882688e-06 6.3574006e-06 1.0232224e-05 -1.0624819e-05 -0.0065343675 0 10618500 -0.0065343786 -0.0065343786 1.9465042e-06 6.1781284e-06 9.9408187e-06 -1.0279434e-05 -0.0065343786 0 10618600 -0.0065343892 -0.0065343892 1.904989e-06 6.0052429e-06 9.6600535e-06 -9.9503294e-06 -0.0065343892 0 10618700 -0.0065343995 -0.0065343995 1.8638011e-06 5.8384912e-06 9.3894883e-06 -9.6365763e-06 -0.0065343995 0 10618800 -0.0065344094 -0.0065344094 1.8230088e-06 5.6776311e-06 9.1287032e-06 -9.3373078e-06 -0.0065344094 0 10618900 -0.006534419 -0.006534419 1.7826718e-06 5.5224307e-06 8.8772973e-06 -9.0517127e-06 -0.006534419 0 10619000 -0.0065344282 -0.0065344282 1.7428414e-06 5.372668e-06 8.6348879e-06 -8.7790318e-06 -0.0065344282 0 10619100 -0.0065344372 -0.0065344372 1.703562e-06 5.2281304e-06 8.4011097e-06 -8.5185539e-06 -0.0065344372 0 10619200 -0.006534446 -0.006534446 1.6648716e-06 5.0886142e-06 8.1756135e-06 -8.269613e-06 -0.006534446 0 10619300 -0.0065344544 -0.0065344544 1.626802e-06 4.9539243e-06 7.9580661e-06 -8.0315844e-06 -0.0065344544 0 10619351 -0.0065344586 -0.0065344586 1.6080085e-06 4.8883305e-06 7.8521731e-06 -7.9164779e-06 -0.0065344586 0 Loop time of 9.78394 on 1 procs for 2232 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653415936287 -0.00653445858446 -0.00653445858446 Force two-norm initial, final = 5.77129e-05 9.07062e-06 Force max component initial, final = 5.56382e-05 2.51032e-06 Final line search alpha, max atom move = 0.5 1.25516e-06 Iterations, force evaluations = 2232 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8293 | 8.8293 | 8.8293 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30101 | 0.30101 | 0.30101 | 0.0 | 3.08 Output | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Modify | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.23 Other | | 0.6301 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10619351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10619351 -0.0065305819 -0.0065305819 0.0055650587 -0.0022993636 4.4553894e-05 0.018949986 -0.0065305819 0 10619400 -0.006530613 -0.006530613 8.9714752e-06 -0.00019018071 -4.6006842e-05 0.00026310198 -0.006530613 0 10619500 -0.0065306445 -0.0065306445 2.8255984e-06 1.3982611e-05 1.9352568e-05 -2.4858384e-05 -0.0065306445 0 10619600 -0.0065306744 -0.0065306744 2.806346e-06 1.3769267e-05 1.858281e-05 -2.3933039e-05 -0.0065306744 0 10619700 -0.0065307028 -0.0065307028 2.7830635e-06 1.3327709e-05 1.797763e-05 -2.2956149e-05 -0.0065307028 0 10619800 -0.0065307298 -0.0065307298 2.755742e-06 1.2903207e-05 1.7397621e-05 -2.2033603e-05 -0.0065307298 0 10619900 -0.0065307556 -0.0065307556 2.724923e-06 1.2495509e-05 1.6841131e-05 -2.1161871e-05 -0.0065307556 0 10620000 -0.0065307802 -0.0065307802 2.691095e-06 1.2103863e-05 1.630706e-05 -2.0337638e-05 -0.0065307802 0 10620100 -0.0065308036 -0.0065308036 2.6546971e-06 1.1727551e-05 1.5794372e-05 -1.9557832e-05 -0.0065308036 0 10620200 -0.006530826 -0.006530826 2.6161244e-06 1.1365895e-05 1.5302083e-05 -1.8819605e-05 -0.006530826 0 10620300 -0.0065308475 -0.0065308475 2.5757317e-06 1.1018246e-05 1.4829261e-05 -1.8120313e-05 -0.0065308475 0 10620400 -0.006530868 -0.006530868 2.5338372e-06 1.0683991e-05 1.4375023e-05 -1.7457503e-05 -0.006530868 0 10620500 -0.0065308877 -0.0065308877 2.4907263e-06 1.0362545e-05 1.3938531e-05 -1.6828897e-05 -0.0065308877 0 10620600 -0.0065309066 -0.0065309066 2.4466541e-06 1.0053352e-05 1.3518988e-05 -1.6232378e-05 -0.0065309066 0 10620700 -0.0065309247 -0.0065309247 2.4018489e-06 9.7558821e-06 1.3115641e-05 -1.5665976e-05 -0.0065309247 0 10620800 -0.0065309422 -0.0065309422 2.3565142e-06 9.4696315e-06 1.2727771e-05 -1.512786e-05 -0.0065309422 0 10620900 -0.0065309589 -0.0065309589 2.3108314e-06 9.1941203e-06 1.2354698e-05 -1.4616324e-05 -0.0065309589 0 10621000 -0.0065309751 -0.0065309751 2.2649614e-06 8.9288914e-06 1.1995774e-05 -1.4129781e-05 -0.0065309751 0 10621045 -0.006530982 -0.006530982 2.2447567e-06 8.8153351e-06 1.184217e-05 -1.3923235e-05 -0.006530982 0 Loop time of 7.42527 on 1 procs for 1694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653058188679 -0.00653098204938 -0.00653098204938 Force two-norm initial, final = 5.38083e-05 1.25012e-05 Force max component initial, final = 5.01865e-05 3.73754e-06 Final line search alpha, max atom move = 0.5 1.86877e-06 Iterations, force evaluations = 1694 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7347 | 6.7347 | 6.7347 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 1.95 Output | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.28 Modify | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 0.02 Other | | 0.5229 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10621045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10621045 -0.0065275058 -0.0065275058 0.0050225825 -0.0017196691 7.875298e-05 0.016708663 -0.0065275058 0 10621100 -0.00652754 -0.00652754 5.5585777e-06 -9.1862567e-05 -1.4322345e-05 0.00012286065 -0.00652754 0 10621200 -0.0065275796 -0.0065275796 2.9735487e-06 1.7893106e-05 2.1445766e-05 -3.0418226e-05 -0.0065275796 0 10621300 -0.0065276171 -0.0065276171 2.9617589e-06 1.7425081e-05 2.0657833e-05 -2.9197638e-05 -0.0065276171 0 10621400 -0.0065276529 -0.0065276529 2.9442449e-06 1.685216e-05 1.99736e-05 -2.7993025e-05 -0.0065276529 0 10621500 -0.0065276869 -0.0065276869 2.9214608e-06 1.6302709e-05 1.9318348e-05 -2.6856675e-05 -0.0065276869 0 10621600 -0.0065277193 -0.0065277193 2.8940953e-06 1.577588e-05 1.8690419e-05 -2.5784014e-05 -0.0065277193 0 10621700 -0.0065277503 -0.0065277503 2.8627674e-06 1.5270603e-05 1.8088492e-05 -2.4770792e-05 -0.0065277503 0 10621800 -0.0065277798 -0.0065277798 2.8280333e-06 1.4785863e-05 1.7511318e-05 -2.3813081e-05 -0.0065277798 0 10621900 -0.0065278081 -0.0065278081 2.7903923e-06 1.43207e-05 1.6957721e-05 -2.2907244e-05 -0.0065278081 0 10622000 -0.0065278352 -0.0065278352 2.7502922e-06 1.3874208e-05 1.6426584e-05 -2.2049915e-05 -0.0065278352 0 10622100 -0.0065278611 -0.0065278611 2.7081342e-06 1.3445523e-05 1.5916856e-05 -2.1237976e-05 -0.0065278611 0 10622200 -0.006527886 -0.006527886 2.6642776e-06 1.3033831e-05 1.5427536e-05 -2.0468534e-05 -0.006527886 0 10622300 -0.0065279099 -0.0065279099 2.6190435e-06 1.2638357e-05 1.495768e-05 -1.9738907e-05 -0.0065279099 0 10622400 -0.0065279329 -0.0065279329 2.5727186e-06 1.2258368e-05 1.4506393e-05 -1.9046605e-05 -0.0065279329 0 10622500 -0.006527955 -0.006527955 2.5255586e-06 1.1893166e-05 1.4072827e-05 -1.8389317e-05 -0.006527955 0 10622600 -0.0065279763 -0.0065279763 2.4777911e-06 1.154209e-05 1.3656175e-05 -1.7764892e-05 -0.0065279763 0 10622700 -0.0065279968 -0.0065279968 2.4296182e-06 1.1204511e-05 1.3255676e-05 -1.7171332e-05 -0.0065279968 0 10622800 -0.0065280167 -0.0065280167 2.3812193e-06 1.0879833e-05 1.2870604e-05 -1.6606779e-05 -0.0065280167 0 10622900 -0.0065280358 -0.0065280358 2.3327529e-06 1.0567489e-05 1.2500271e-05 -1.6069501e-05 -0.0065280358 0 10623000 -0.0065280543 -0.0065280543 2.2843589e-06 1.0266938e-05 1.2144025e-05 -1.5557886e-05 -0.0065280543 0 10623100 -0.0065280722 -0.0065280722 2.2361604e-06 9.9776675e-06 1.1801244e-05 -1.507043e-05 -0.0065280722 0 10623200 -0.0065280896 -0.0065280896 2.1882652e-06 9.69919e-06 1.1471339e-05 -1.4605733e-05 -0.0065280896 0 10623300 -0.0065281064 -0.0065281064 2.1407675e-06 9.4310405e-06 1.1153749e-05 -1.4162487e-05 -0.0065281064 0 10623400 -0.0065281227 -0.0065281227 2.0937493e-06 9.1727769e-06 1.084794e-05 -1.3739469e-05 -0.0065281227 0 10623500 -0.0065281385 -0.0065281385 2.0472811e-06 8.9239781e-06 1.0553406e-05 -1.3335541e-05 -0.0065281385 0 10623600 -0.0065281539 -0.0065281539 2.0014239e-06 8.6842431e-06 1.0269663e-05 -1.2949634e-05 -0.0065281539 0 10623700 -0.0065281688 -0.0065281688 1.9562294e-06 8.4531896e-06 9.9962507e-06 -1.2580752e-05 -0.0065281688 0 10623800 -0.0065281834 -0.0065281834 1.9117414e-06 8.2304534e-06 9.7327326e-06 -1.2227962e-05 -0.0065281834 0 10623900 -0.0065281976 -0.0065281976 1.8679965e-06 8.0156875e-06 9.4786912e-06 -1.1890389e-05 -0.0065281976 0 10624000 -0.0065282114 -0.0065282114 1.8250247e-06 7.8085608e-06 9.2337293e-06 -1.1567216e-05 -0.0065282114 0 10624100 -0.0065282248 -0.0065282248 1.7828504e-06 7.6087575e-06 8.9974681e-06 -1.1257675e-05 -0.0065282248 0 10624200 -0.006528238 -0.006528238 1.7414927e-06 7.4159765e-06 8.7695468e-06 -1.0961045e-05 -0.006528238 0 10624300 -0.0065282508 -0.0065282508 1.7009661e-06 7.2299303e-06 8.5496211e-06 -1.0676653e-05 -0.0065282508 0 10624400 -0.0065282633 -0.0065282633 1.6612812e-06 7.0503446e-06 8.3373628e-06 -1.0403864e-05 -0.0065282633 0 10624500 -0.0065282755 -0.0065282755 1.6224447e-06 6.8769576e-06 8.1324585e-06 -1.0142082e-05 -0.0065282755 0 10624600 -0.0065282875 -0.0065282875 1.5844601e-06 6.7095191e-06 7.9346094e-06 -9.8907482e-06 -0.0065282875 0 10624700 -0.0065282992 -0.0065282992 1.5473283e-06 6.5477904e-06 7.7435302e-06 -9.6493357e-06 -0.0065282992 0 10624800 -0.0065283107 -0.0065283107 1.5110474e-06 6.3915434e-06 7.5589485e-06 -9.4173496e-06 -0.0065283107 0 10624900 -0.0065283219 -0.0065283219 1.4756134e-06 6.2405598e-06 7.380604e-06 -9.1943238e-06 -0.0065283219 0 10625000 -0.0065283329 -0.0065283329 1.4410203e-06 6.0946316e-06 7.2082484e-06 -8.9798191e-06 -0.0065283329 0 10625100 -0.0065283437 -0.0065283437 1.4072605e-06 5.9535594e-06 7.0416441e-06 -8.7734219e-06 -0.0065283437 0 10625200 -0.0065283543 -0.0065283543 1.374325e-06 5.8171528e-06 6.8805644e-06 -8.5747424e-06 -0.0065283543 0 10625300 -0.0065283647 -0.0065283647 1.3422032e-06 5.6852298e-06 6.7247924e-06 -8.3834125e-06 -0.0065283647 0 10625400 -0.0065283749 -0.0065283749 1.3108838e-06 5.5576162e-06 6.5741206e-06 -8.1990853e-06 -0.0065283749 0 10625500 -0.0065283849 -0.0065283849 1.2803544e-06 5.4341453e-06 6.4283509e-06 -8.0214329e-06 -0.0065283849 0 10625600 -0.0065283947 -0.0065283947 1.2506018e-06 5.3146577e-06 6.2872935e-06 -7.8501457e-06 -0.0065283947 0 10625700 -0.0065284044 -0.0065284044 1.2216123e-06 5.1990008e-06 6.1507672e-06 -7.6849312e-06 -0.0065284044 0 10625800 -0.0065284139 -0.0065284139 1.1933714e-06 5.0870286e-06 6.0185982e-06 -7.5255127e-06 -0.0065284139 0 10625900 -0.0065284232 -0.0065284232 1.1658645e-06 4.9786012e-06 5.8906206e-06 -7.3716284e-06 -0.0065284232 0 10626000 -0.0065284324 -0.0065284324 1.1390764e-06 4.8735847e-06 5.7666751e-06 -7.2230307e-06 -0.0065284324 0 10626100 -0.0065284415 -0.0065284415 1.1129918e-06 4.7718509e-06 5.6466097e-06 -7.0794851e-06 -0.0065284415 0 10626200 -0.0065284504 -0.0065284504 1.0875953e-06 4.6732768e-06 5.5302784e-06 -6.9407695e-06 -0.0065284504 0 10626300 -0.0065284591 -0.0065284591 1.0628711e-06 4.5777448e-06 5.4175417e-06 -6.8066732e-06 -0.0065284591 0 10626400 -0.0065284678 -0.0065284678 1.0388037e-06 4.4851421e-06 5.3082657e-06 -6.6769967e-06 -0.0065284678 0 10626500 -0.0065284763 -0.0065284763 1.0153774e-06 4.3953606e-06 5.2023223e-06 -6.5515507e-06 -0.0065284763 0 10626600 -0.0065284847 -0.0065284847 9.9257661e-07 4.3082967e-06 5.0995886e-06 -6.4301554e-06 -0.0065284847 0 10626700 -0.006528493 -0.006528493 9.7038581e-07 4.2238509e-06 4.9999469e-06 -6.3126404e-06 -0.006528493 0 10626800 -0.0065285012 -0.0065285012 9.4878961e-07 4.1419281e-06 4.9032842e-06 -6.1988435e-06 -0.0065285012 0 10626900 -0.0065285092 -0.0065285092 9.2777279e-07 4.0624368e-06 4.8094925e-06 -6.0886109e-06 -0.0065285092 0 10627000 -0.0065285172 -0.0065285172 9.0732029e-07 3.9852893e-06 4.7184679e-06 -5.9817963e-06 -0.0065285172 0 10627100 -0.006528525 -0.006528525 8.8741727e-07 3.9104016e-06 4.6301107e-06 -5.8782605e-06 -0.006528525 0 10627200 -0.0065285327 -0.0065285327 8.6804909e-07 3.837693e-06 4.5443255e-06 -5.7778712e-06 -0.0065285327 0 10627300 -0.0065285404 -0.0065285404 8.4920142e-07 3.7670859e-06 4.4610207e-06 -5.6805023e-06 -0.0065285404 0 10627400 -0.0065285479 -0.0065285479 8.3086009e-07 3.6985061e-06 4.3801082e-06 -5.586034e-06 -0.0065285479 0 10627500 -0.0065285554 -0.0065285554 8.1301126e-07 3.6318822e-06 4.3015036e-06 -5.4943521e-06 -0.0065285554 0 10627600 -0.0065285627 -0.0065285627 7.9564132e-07 3.5671457e-06 4.2251259e-06 -5.4053477e-06 -0.0065285627 0 10627700 -0.00652857 -0.00652857 7.7873699e-07 3.5042306e-06 4.1508973e-06 -5.318917e-06 -0.00652857 0 10627800 -0.0065285772 -0.0065285772 7.6228523e-07 3.4430739e-06 4.078743e-06 -5.2349612e-06 -0.0065285772 0 10627900 -0.0065285843 -0.0065285843 7.4627334e-07 3.3836147e-06 4.0085912e-06 -5.1533859e-06 -0.0065285843 0 10628000 -0.0065285914 -0.0065285914 7.3068886e-07 3.3257947e-06 3.940373e-06 -5.0741011e-06 -0.0065285914 0 10628100 -0.0065285983 -0.0065285983 7.1551966e-07 3.2695578e-06 3.874022e-06 -4.9970208e-06 -0.0065285983 0 10628200 -0.0065286052 -0.0065286052 7.0075389e-07 3.2148501e-06 3.8094746e-06 -4.922063e-06 -0.0065286052 0 10628300 -0.006528612 -0.006528612 6.8638001e-07 3.1616199e-06 3.7466696e-06 -4.8491494e-06 -0.006528612 0 10628400 -0.0065286187 -0.0065286187 6.7238678e-07 3.1098172e-06 3.6855482e-06 -4.778205e-06 -0.0065286187 0 10628500 -0.0065286254 -0.0065286254 6.5876322e-07 3.0593942e-06 3.6260537e-06 -4.7091582e-06 -0.0065286254 0 10628600 -0.0065286319 -0.0065286319 6.4549866e-07 3.0103048e-06 3.5681318e-06 -4.6419407e-06 -0.0065286319 0 10628700 -0.0065286385 -0.0065286385 6.3258272e-07 2.9625047e-06 3.5117302e-06 -4.5764868e-06 -0.0065286385 0 10628800 -0.0065286449 -0.0065286449 6.2000529e-07 2.9159513e-06 3.4567985e-06 -4.512734e-06 -0.0065286449 0 10628900 -0.0065286513 -0.0065286513 6.0775653e-07 2.8706036e-06 3.4032884e-06 -4.4506223e-06 -0.0065286513 0 10629000 -0.0065286576 -0.0065286576 5.9582691e-07 2.826422e-06 3.3511531e-06 -4.3900944e-06 -0.0065286576 0 10629100 -0.0065286639 -0.0065286639 5.8420714e-07 2.7833686e-06 3.300348e-06 -4.3310952e-06 -0.0065286639 0 10629200 -0.0065286701 -0.0065286701 5.7288818e-07 2.7414069e-06 3.2508298e-06 -4.2735721e-06 -0.0065286701 0 10629300 -0.0065286762 -0.0065286762 5.6186129e-07 2.7005016e-06 3.202557e-06 -4.2174747e-06 -0.0065286762 0 10629400 -0.0065286823 -0.0065286823 5.5111795e-07 2.6606187e-06 3.1554896e-06 -4.1627545e-06 -0.0065286823 0 10629500 -0.0065286883 -0.0065286883 5.406499e-07 2.6217258e-06 3.1095891e-06 -4.1093652e-06 -0.0065286883 0 10629600 -0.0065286943 -0.0065286943 5.3044911e-07 2.5837912e-06 3.0648183e-06 -4.0572623e-06 -0.0065286943 0 10629700 -0.0065287002 -0.0065287002 5.2050781e-07 2.5467848e-06 3.0211417e-06 -4.006403e-06 -0.0065287002 0 10629800 -0.0065287061 -0.0065287061 5.1081845e-07 2.5106773e-06 2.9785246e-06 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-0.0065287566 0 10630800 -0.0065287619 -0.0065287619 4.2627307e-07 2.1933296e-06 2.6038951e-06 -3.5184055e-06 -0.0065287619 0 10630900 -0.0065287673 -0.0065287673 4.1891681e-07 2.1654593e-06 2.5709871e-06 -3.479696e-06 -0.0065287673 0 10631000 -0.0065287726 -0.0065287726 4.1173781e-07 2.1382096e-06 2.5388105e-06 -3.4418066e-06 -0.0065287726 0 10631045 -0.0065287749 -0.0065287749 4.0856373e-07 2.1261447e-06 2.5245638e-06 -3.4250174e-06 -0.0065287749 0 Loop time of 43.6931 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652750579817 -0.00652877487326 -0.00652877492578 Force two-norm initial, final = 4.90553e-05 7.24708e-06 Force max component initial, final = 4.42668e-05 1.63677e-06 Final line search alpha, max atom move = 1 1.63677e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.265 | 39.265 | 39.265 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.151 | 1.151 | 1.151 | 0.0 | 2.63 Output | 0.0034492 | 0.0034492 | 0.0034492 | 0.0 | 0.01 Modify | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.26 Other | | 3.16 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10631045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10631045 -0.0065265387 -0.0065265387 0.0033155775 -0.001477699 6.0456082e-05 0.011363975 -0.0065265387 0 10631100 -0.0065265508 -0.0065265508 3.8067961e-06 -7.3846442e-05 -1.1539599e-05 9.6806429e-05 -0.0065265508 0 10631200 -0.0065265624 -0.0065265624 2.0627274e-06 8.0270602e-06 8.8213828e-06 -1.0660261e-05 -0.0065265624 0 10631300 -0.0065265737 -0.0065265737 2.0122978e-06 7.9090454e-06 8.5171673e-06 -1.0389319e-05 -0.0065265737 0 10631400 -0.0065265847 -0.0065265847 1.9629781e-06 7.6946695e-06 8.2858668e-06 -1.0091602e-05 -0.0065265847 0 10631500 -0.0065265954 -0.0065265954 1.9145969e-06 7.4877925e-06 8.0631363e-06 -9.807138e-06 -0.0065265954 0 10631600 -0.0065266058 -0.0065266058 1.8671773e-06 7.2883349e-06 7.8484132e-06 -9.5352162e-06 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-0.006527141 -0.006527141 2.55619e-07 1.5117133e-06 1.6340224e-06 -2.3788787e-06 -0.006527141 0 10640900 -0.0065271449 -0.0065271449 2.5165019e-07 1.4968405e-06 1.6180075e-06 -2.3598974e-06 -0.0065271449 0 10641000 -0.0065271488 -0.0065271488 2.47773e-07 1.482257e-06 1.6023036e-06 -2.3412416e-06 -0.0065271488 0 10641045 -0.0065271505 -0.0065271505 2.4605748e-07 1.4757867e-06 1.5953361e-06 -2.3329503e-06 -0.0065271505 0 Loop time of 43.7044 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652653874877 -0.00652715045639 -0.00652715049498 Force two-norm initial, final = 3.23202e-05 6.21209e-06 Force max component initial, final = 3.01193e-05 1.22322e-06 Final line search alpha, max atom move = 1 1.22322e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.407 | 39.407 | 39.407 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99036 | 0.99036 | 0.99036 | 0.0 | 2.27 Output | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.05 Modify | 0.031214 | 0.031214 | 0.031214 | 0.0 | 0.07 Other | | 3.252 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10641045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10641045 -0.0065256396 -0.0065256396 0.0022708769 -0.0010115482 6.6698074e-05 0.0077574808 -0.0065256396 0 10641100 -0.0065256459 -0.0065256459 2.7329539e-06 -5.0864512e-05 -8.0049432e-06 6.7068317e-05 -0.0065256459 0 10641200 -0.0065256527 -0.0065256527 1.5459626e-06 5.4935939e-06 5.6839452e-06 -6.5396512e-06 -0.0065256527 0 10641300 -0.0065256594 -0.0065256594 1.5060377e-06 5.4243941e-06 5.4957432e-06 -6.4020242e-06 -0.0065256594 0 10641400 -0.0065256659 -0.0065256659 1.4672342e-06 5.2877845e-06 5.357091e-06 -6.2431727e-06 -0.0065256659 0 10641500 -0.0065256723 -0.0065256723 1.4294146e-06 5.1556947e-06 5.2233373e-06 -6.0907883e-06 -0.0065256723 0 10641600 -0.0065256785 -0.0065256785 1.3925664e-06 5.0281089e-06 5.0941461e-06 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-0.0065260507 0 10650800 -0.0065260538 -0.0065260538 1.9790403e-07 1.1921781e-06 1.2097799e-06 -1.8082459e-06 -0.0065260538 0 10650900 -0.0065260568 -0.0065260568 1.9494966e-07 1.1817155e-06 1.1991799e-06 -1.7960464e-06 -0.0065260568 0 10651000 -0.0065260598 -0.0065260598 1.9206238e-07 1.1714498e-06 1.1887793e-06 -1.7840419e-06 -0.0065260598 0 10651045 -0.0065260612 -0.0065260612 1.907845e-07 1.166893e-06 1.1841627e-06 -1.7787022e-06 -0.0065260612 0 Loop time of 43.7708 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652563958837 -0.00652606117314 -0.00652606120337 Force two-norm initial, final = 2.23709e-05 5.49849e-06 Force max component initial, final = 2.0566e-05 1.05061e-06 Final line search alpha, max atom move = 1 1.05061e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.538 | 39.538 | 39.538 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95026 | 0.95026 | 0.95026 | 0.0 | 2.17 Output | 0.0035138 | 0.0035138 | 0.0035138 | 0.0 | 0.01 Modify | 0.027336 | 0.027336 | 0.027336 | 0.0 | 0.06 Other | | 3.251 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10651045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10651045 -0.0065251033 -0.0065251033 0.0014503758 -0.00027535884 0.00016655961 0.0044599267 -0.0065251033 0 10651100 -0.0065251064 -0.0065251064 1.7300619e-06 -2.4546927e-05 -7.0665293e-06 3.6803642e-05 -0.0065251064 0 10651200 -0.0065251106 -0.0065251106 1.0045734e-06 3.4508417e-06 3.4329989e-06 -3.8701203e-06 -0.0065251106 0 10651300 -0.0065251146 -0.0065251146 9.7862545e-07 3.4031942e-06 3.3386551e-06 -3.805973e-06 -0.0065251146 0 10651400 -0.0065251187 -0.0065251187 9.5347262e-07 3.326406e-06 3.2632081e-06 -3.7291963e-06 -0.0065251187 0 10651500 -0.0065251227 -0.0065251227 9.2903276e-07 3.2520363e-06 3.1902627e-06 -3.6552007e-06 -0.0065251227 0 10651600 -0.0065251266 -0.0065251266 9.0528805e-07 3.1800633e-06 3.1196675e-06 -3.5838666e-06 -0.0065251266 0 10651700 -0.0065251305 -0.0065251305 8.822208e-07 3.1103999e-06 3.0513371e-06 -3.5150746e-06 -0.0065251305 0 10651800 -0.0065251343 -0.0065251343 8.5981349e-07 3.0429627e-06 2.9851894e-06 -3.4487117e-06 -0.0065251343 0 10651900 -0.0065251381 -0.0065251381 8.3804879e-07 2.9776711e-06 2.9211458e-06 -3.3846705e-06 -0.0065251381 0 10652000 -0.0065251419 -0.0065251419 8.1690961e-07 2.9144479e-06 2.8591304e-06 -3.3228495e-06 -0.0065251419 0 10652100 -0.0065251456 -0.0065251456 7.9637908e-07 2.8532188e-06 2.7990704e-06 -3.2631519e-06 -0.0065251456 0 10652200 -0.0065251493 -0.0065251493 7.7644062e-07 2.7939123e-06 2.7408958e-06 -3.2054862e-06 -0.0065251493 0 10652300 -0.006525153 -0.006525153 7.5707791e-07 2.7364598e-06 2.6845393e-06 -3.1497653e-06 -0.006525153 0 10652400 -0.0065251566 -0.0065251566 7.3827492e-07 2.6807951e-06 2.6299361e-06 -3.0959064e-06 -0.0065251566 0 10652500 -0.0065251602 -0.0065251602 7.2001594e-07 2.6268548e-06 2.5770239e-06 -3.0438309e-06 -0.0065251602 0 10652600 -0.0065251638 -0.0065251638 7.0228556e-07 2.5745778e-06 2.525743e-06 -2.9934641e-06 -0.0065251638 0 10652700 -0.0065251673 -0.0065251673 6.8506868e-07 2.5239053e-06 2.4760356e-06 -2.9447348e-06 -0.0065251673 0 10652800 -0.0065251709 -0.0065251709 6.6835056e-07 2.4747807e-06 2.4278464e-06 -2.8975754e-06 -0.0065251709 0 10652900 -0.0065251743 -0.0065251743 6.5211677e-07 2.4271497e-06 2.3811219e-06 -2.8519214e-06 -0.0065251743 0 10653000 -0.0065251778 -0.0065251778 6.3635319e-07 2.38096e-06 2.335811e-06 -2.8077115e-06 -0.0065251778 0 10653100 -0.0065251812 -0.0065251812 6.2104608e-07 2.3361611e-06 2.2918643e-06 -2.7648872e-06 -0.0065251812 0 10653200 -0.0065251846 -0.0065251846 6.0618198e-07 2.2927047e-06 2.2492342e-06 -2.723393e-06 -0.0065251846 0 10653300 -0.006525188 -0.006525188 5.9174782e-07 2.2505441e-06 2.2078751e-06 -2.6831757e-06 -0.006525188 0 10653400 -0.0065251914 -0.0065251914 5.7773083e-07 2.2096344e-06 2.1677429e-06 -2.6441847e-06 -0.0065251914 0 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3.1240165e-07 1.4331165e-06 1.4059506e-06 -1.9018621e-06 -0.0065252777 0 10656300 -0.0065252806 -0.0065252806 3.0626167e-07 1.4148106e-06 1.3879914e-06 -1.884017e-06 -0.0065252806 0 10656400 -0.0065252834 -0.0065252834 3.002866e-07 1.3969613e-06 1.3704801e-06 -1.8665816e-06 -0.0065252834 0 10656500 -0.0065252862 -0.0065252862 2.9447143e-07 1.3795542e-06 1.3534027e-06 -1.8495427e-06 -0.0065252862 0 10656600 -0.0065252891 -0.0065252891 2.8881131e-07 1.3625756e-06 1.3367457e-06 -1.8328874e-06 -0.0065252891 0 10656700 -0.0065252919 -0.0065252919 2.8330152e-07 1.346012e-06 1.3204958e-06 -1.8166033e-06 -0.0065252919 0 10656800 -0.0065252947 -0.0065252947 2.7793752e-07 1.3298507e-06 1.3046405e-06 -1.8006786e-06 -0.0065252947 0 10656900 -0.0065252975 -0.0065252975 2.7271491e-07 1.3140791e-06 1.2891677e-06 -1.785102e-06 -0.0065252975 0 10657000 -0.0065253002 -0.0065253002 2.6762941e-07 1.2986852e-06 1.2740654e-06 -1.7698623e-06 -0.0065253002 0 10657100 -0.006525303 -0.006525303 2.626769e-07 1.2836575e-06 1.2593223e-06 -1.7549491e-06 -0.006525303 0 10657200 -0.0065253057 -0.0065253057 2.5785337e-07 1.2689848e-06 1.2449275e-06 -1.7403522e-06 -0.0065253057 0 10657300 -0.0065253085 -0.0065253085 2.5315497e-07 1.2546562e-06 1.2308704e-06 -1.7260617e-06 -0.0065253085 0 10657400 -0.0065253112 -0.0065253112 2.4857792e-07 1.2406613e-06 1.2171407e-06 -1.7120682e-06 -0.0065253112 0 10657500 -0.0065253139 -0.0065253139 2.4411861e-07 1.2269901e-06 1.2037284e-06 -1.6983627e-06 -0.0065253139 0 10657600 -0.0065253166 -0.0065253166 2.3977352e-07 1.2136327e-06 1.1906242e-06 -1.6849363e-06 -0.0065253166 0 10657700 -0.0065253193 -0.0065253193 2.3553926e-07 1.2005798e-06 1.1778186e-06 -1.6717806e-06 -0.0065253193 0 10657800 -0.006525322 -0.006525322 2.3141254e-07 1.1878223e-06 1.1653028e-06 -1.6588876e-06 -0.006525322 0 10657900 -0.0065253247 -0.0065253247 2.2739014e-07 1.1753514e-06 1.1530683e-06 -1.6462492e-06 -0.0065253247 0 10658000 -0.0065253273 -0.0065253273 2.2346901e-07 1.1631586e-06 1.1411065e-06 -1.6338581e-06 -0.0065253273 0 10658100 -0.00652533 -0.00652533 2.1964613e-07 1.1512356e-06 1.1294096e-06 -1.6217068e-06 -0.00652533 0 10658200 -0.0065253326 -0.0065253326 2.1591864e-07 1.1395746e-06 1.1179696e-06 -1.6097883e-06 -0.0065253326 0 10658300 -0.0065253352 -0.0065253352 2.1228372e-07 1.1281679e-06 1.1067792e-06 -1.5980959e-06 -0.0065253352 0 10658400 -0.0065253379 -0.0065253379 2.0873866e-07 1.1170081e-06 1.0958309e-06 -1.586623e-06 -0.0065253379 0 10658500 -0.0065253405 -0.0065253405 2.0528083e-07 1.106088e-06 1.0851179e-06 -1.5753633e-06 -0.0065253405 0 10658600 -0.0065253431 -0.0065253431 2.019077e-07 1.0954006e-06 1.0746332e-06 -1.5643107e-06 -0.0065253431 0 10658700 -0.0065253457 -0.0065253457 1.9861679e-07 1.0849394e-06 1.0643703e-06 -1.5534593e-06 -0.0065253457 0 10658800 -0.0065253482 -0.0065253482 1.9540574e-07 1.0746977e-06 1.0543229e-06 -1.5428034e-06 -0.0065253482 0 10658900 -0.0065253508 -0.0065253508 1.9227222e-07 1.0646694e-06 1.0444848e-06 -1.5323376e-06 -0.0065253508 0 10659000 -0.0065253534 -0.0065253534 1.89214e-07 1.0548483e-06 1.0348501e-06 -1.5220564e-06 -0.0065253534 0 10659100 -0.0065253559 -0.0065253559 1.8622892e-07 1.0452286e-06 1.025413e-06 -1.5119549e-06 -0.0065253559 0 10659200 -0.0065253584 -0.0065253584 1.8331488e-07 1.0358047e-06 1.0161679e-06 -1.502028e-06 -0.0065253584 0 10659300 -0.006525361 -0.006525361 1.8046986e-07 1.0265711e-06 1.0071095e-06 -1.492271e-06 -0.006525361 0 10659400 -0.0065253635 -0.0065253635 1.7769187e-07 1.0175223e-06 9.982325e-07 -1.4826792e-06 -0.0065253635 0 10659500 -0.006525366 -0.006525366 1.7497902e-07 1.0086534e-06 9.8953193e-07 -1.4732482e-06 -0.006525366 0 10659600 -0.0065253685 -0.0065253685 1.7232946e-07 9.9995925e-07 9.8100288e-07 -1.4639737e-06 -0.0065253685 0 10659700 -0.006525371 -0.006525371 1.6974141e-07 9.9143513e-07 9.7264065e-07 -1.4548515e-06 -0.006525371 0 10659800 -0.0065253735 -0.0065253735 1.6721313e-07 9.8307637e-07 9.6444064e-07 -1.4458776e-06 -0.0065253735 0 10659900 -0.006525376 -0.006525376 1.6474295e-07 9.7487846e-07 9.5639843e-07 -1.437048e-06 -0.006525376 0 10660000 -0.0065253784 -0.0065253784 1.6232924e-07 9.6683699e-07 9.4850975e-07 -1.428359e-06 -0.0065253784 0 10660100 -0.0065253809 -0.0065253809 1.5997042e-07 9.5894777e-07 9.4077043e-07 -1.419807e-06 -0.0065253809 0 10660200 -0.0065253833 -0.0065253833 1.5766497e-07 9.5120671e-07 9.3317648e-07 -1.4113883e-06 -0.0065253833 0 10660300 -0.0065253858 -0.0065253858 1.5541141e-07 9.4360982e-07 9.2572397e-07 -1.4030996e-06 -0.0065253858 0 10660400 -0.0065253882 -0.0065253882 1.5320831e-07 9.3615328e-07 9.1840917e-07 -1.3949375e-06 -0.0065253882 0 10660500 -0.0065253906 -0.0065253906 1.5105427e-07 9.2883334e-07 9.1122841e-07 -1.3868989e-06 -0.0065253906 0 10660600 -0.006525393 -0.006525393 1.4894795e-07 9.2164641e-07 9.0417815e-07 -1.3789807e-06 -0.006525393 0 10660700 -0.0065253954 -0.0065253954 1.4688807e-07 9.1458904e-07 8.9725499e-07 -1.3711798e-06 -0.0065253954 0 10660800 -0.0065253978 -0.0065253978 1.4487332e-07 9.0765778e-07 8.9045557e-07 -1.3634934e-06 -0.0065253978 0 10660900 -0.0065254002 -0.0065254002 1.429025e-07 9.0084939e-07 8.837767e-07 -1.3559186e-06 -0.0065254002 0 10661000 -0.0065254026 -0.0065254026 1.4097443e-07 8.9416068e-07 8.7721527e-07 -1.3484526e-06 -0.0065254026 0 10661045 -0.0065254037 -0.0065254037 1.4012043e-07 8.9118898e-07 8.7430012e-07 -1.3451278e-06 -0.0065254037 0 Loop time of 43.7666 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652510331528 -0.00652540363154 -0.00652540365524 Force two-norm initial, final = 1.35196e-05 4.86878e-06 Force max component initial, final = 1.1826e-05 8.90618e-07 Final line search alpha, max atom move = 1 8.90618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0186 | 1.0186 | 1.0186 | 0.0 | 2.33 Output | 0.003469 | 0.003469 | 0.003469 | 0.0 | 0.01 Modify | 0.072085 | 0.072085 | 0.072085 | 0.0 | 0.16 Other | | 3.323 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10661045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10661045 -0.0065251786 -0.0065251786 0.00034345278 -0.00014459378 3.1004818e-05 0.0011439473 -0.0065251786 0 10661100 -0.00652518 -0.00652518 5.3872276e-07 -7.1742089e-06 -2.895405e-07 9.0799177e-06 -0.00652518 0 10661200 -0.0065251825 -0.0065251825 3.6177869e-07 1.4514483e-06 1.4294717e-06 -1.7955839e-06 -0.0065251825 0 10661300 -0.006525185 -0.006525185 3.5349551e-07 1.4399791e-06 1.3996208e-06 -1.7791133e-06 -0.006525185 0 10661400 -0.0065251875 -0.0065251875 3.4547031e-07 1.4176046e-06 1.3778104e-06 -1.7590041e-06 -0.0065251875 0 10661500 -0.00652519 -0.00652519 3.376792e-07 1.3958396e-06 1.3566439e-06 -1.7394459e-06 -0.00652519 0 10661600 -0.0065251925 -0.0065251925 3.3011481e-07 1.3746894e-06 1.3360754e-06 -1.7204203e-06 -0.0065251925 0 10661700 -0.0065251949 -0.0065251949 3.2277005e-07 1.3541333e-06 1.3160848e-06 -1.701908e-06 -0.0065251949 0 10661800 -0.0065251974 -0.0065251974 3.1563806e-07 1.3341518e-06 1.2966529e-06 -1.6838905e-06 -0.0065251974 0 10661900 -0.0065251998 -0.0065251998 3.0871215e-07 1.3147255e-06 1.277761e-06 -1.6663501e-06 -0.0065251998 0 10662000 -0.0065252023 -0.0065252023 3.0198584e-07 1.295836e-06 1.2593913e-06 -1.6492697e-06 -0.0065252023 0 10662100 -0.0065252047 -0.0065252047 2.954529e-07 1.2774656e-06 1.2415264e-06 -1.6326333e-06 -0.0065252047 0 10662200 -0.0065252071 -0.0065252071 2.8910726e-07 1.2595971e-06 1.2241496e-06 -1.616425e-06 -0.0065252071 0 10662300 -0.0065252095 -0.0065252095 2.8294301e-07 1.2422141e-06 1.2072449e-06 -1.6006299e-06 -0.0065252095 0 10662400 -0.0065252119 -0.0065252119 2.7695452e-07 1.2253004e-06 1.1907968e-06 -1.5852336e-06 -0.0065252119 0 10662500 -0.0065252142 -0.0065252142 2.7113625e-07 1.2088409e-06 1.1747903e-06 -1.5702224e-06 -0.0065252142 0 10662600 -0.0065252166 -0.0065252166 2.6548286e-07 1.1928205e-06 1.159211e-06 -1.5555829e-06 -0.0065252166 0 10662700 -0.006525219 -0.006525219 2.599892e-07 1.1772251e-06 1.144045e-06 -1.5413025e-06 -0.006525219 0 10662800 -0.0065252213 -0.0065252213 2.5465027e-07 1.1620409e-06 1.1292788e-06 -1.5273689e-06 -0.0065252213 0 10662900 -0.0065252237 -0.0065252237 2.4946122e-07 1.1472544e-06 1.1148996e-06 -1.5137704e-06 -0.0065252237 0 10663000 -0.006525226 -0.006525226 2.4441738e-07 1.1328529e-06 1.1008948e-06 -1.5004956e-06 -0.006525226 0 10663100 -0.0065252283 -0.0065252283 2.3951421e-07 1.1188241e-06 1.0872525e-06 -1.4875339e-06 -0.0065252283 0 10663200 -0.0065252306 -0.0065252306 2.3474733e-07 1.1051559e-06 1.0739609e-06 -1.4748747e-06 -0.0065252306 0 10663300 -0.0065252329 -0.0065252329 2.3011249e-07 1.0918367e-06 1.0610088e-06 -1.4625081e-06 -0.0065252329 0 10663400 -0.0065252352 -0.0065252352 2.2560557e-07 1.0788556e-06 1.0483855e-06 -1.4504244e-06 -0.0065252352 0 10663500 -0.0065252375 -0.0065252375 2.2122262e-07 1.0662017e-06 1.0360804e-06 -1.4386143e-06 -0.0065252375 0 10663600 -0.0065252398 -0.0065252398 2.1695976e-07 1.0538646e-06 1.0240836e-06 -1.4270689e-06 -0.0065252398 0 10663700 -0.0065252421 -0.0065252421 2.1281328e-07 1.0418344e-06 1.0123851e-06 -1.4157797e-06 -0.0065252421 0 10663800 -0.0065252443 -0.0065252443 2.0877957e-07 1.0301014e-06 1.0009758e-06 -1.4047385e-06 -0.0065252443 0 10663900 -0.0065252466 -0.0065252466 2.0485517e-07 1.0186563e-06 9.8984645e-07 -1.3939372e-06 -0.0065252466 0 10664000 -0.0065252488 -0.0065252488 2.0103668e-07 1.00749e-06 9.7898833e-07 -1.3833683e-06 -0.0065252488 0 10664100 -0.0065252511 -0.0065252511 1.9732084e-07 9.9659387e-07 9.6839299e-07 -1.3730243e-06 -0.0065252511 0 10664200 -0.0065252533 -0.0065252533 1.937045e-07 9.8595954e-07 9.5805227e-07 -1.3628983e-06 -0.0065252533 0 10664300 -0.0065252555 -0.0065252555 1.9018461e-07 9.7557888e-07 9.4795828e-07 -1.3529833e-06 -0.0065252555 0 10664400 -0.0065252578 -0.0065252578 1.8675819e-07 9.6544406e-07 9.3810341e-07 -1.3432729e-06 -0.0065252578 0 10664500 -0.00652526 -0.00652526 1.834224e-07 9.5554753e-07 9.2848031e-07 -1.3337606e-06 -0.00652526 0 10664600 -0.0065252622 -0.0065252622 1.8017448e-07 9.4588198e-07 9.1908188e-07 -1.3244404e-06 -0.0065252622 0 10664700 -0.0065252644 -0.0065252644 1.7701172e-07 9.3644034e-07 9.0990125e-07 -1.3153064e-06 -0.0065252644 0 10664800 -0.0065252666 -0.0065252666 1.7393155e-07 9.2721583e-07 9.0093179e-07 -1.306353e-06 -0.0065252666 0 10664900 -0.0065252687 -0.0065252687 1.7093147e-07 9.1820187e-07 8.9216713e-07 -1.2975746e-06 -0.0065252687 0 10665000 -0.0065252709 -0.0065252709 1.6800904e-07 9.0939206e-07 8.8360105e-07 -1.288966e-06 -0.0065252709 0 10665100 -0.0065252731 -0.0065252731 1.6516191e-07 9.0078029e-07 8.7522758e-07 -1.2805221e-06 -0.0065252731 0 10665200 -0.0065252752 -0.0065252752 1.6238783e-07 8.9236061e-07 8.6704097e-07 -1.2722381e-06 -0.0065252752 0 10665300 -0.0065252774 -0.0065252774 1.5968458e-07 8.8412729e-07 8.590356e-07 -1.2641092e-06 -0.0065252774 0 10665400 -0.0065252795 -0.0065252795 1.5705005e-07 8.7607478e-07 8.5120611e-07 -1.2561308e-06 -0.0065252795 0 10665500 -0.0065252817 -0.0065252817 1.5448217e-07 8.6819772e-07 8.4354727e-07 -1.2482985e-06 -0.0065252817 0 10665600 -0.0065252838 -0.0065252838 1.5197895e-07 8.6049093e-07 8.3605404e-07 -1.2406081e-06 -0.0065252838 0 10665700 -0.0065252859 -0.0065252859 1.4953847e-07 8.5294938e-07 8.2872155e-07 -1.2330555e-06 -0.0065252859 0 10665800 -0.006525288 -0.006525288 1.4715887e-07 8.4556828e-07 8.215451e-07 -1.2256368e-06 -0.006525288 0 10665900 -0.0065252901 -0.0065252901 1.4483833e-07 8.3834291e-07 8.1452014e-07 -1.2183481e-06 -0.0065252901 0 10666000 -0.0065252922 -0.0065252922 1.4257511e-07 8.3126876e-07 8.0764225e-07 -1.2111857e-06 -0.0065252922 0 10666100 -0.0065252943 -0.0065252943 1.4036752e-07 8.2434144e-07 8.0090718e-07 -1.2041461e-06 -0.0065252943 0 10666200 -0.0065252964 -0.0065252964 1.3821392e-07 8.1755672e-07 7.9431081e-07 -1.1972258e-06 -0.0065252964 0 10666300 -0.0065252985 -0.0065252985 1.3611273e-07 8.1091051e-07 7.8784918e-07 -1.1904215e-06 -0.0065252985 0 10666400 -0.0065253006 -0.0065253006 1.3406243e-07 8.0439887e-07 7.8151842e-07 -1.18373e-06 -0.0065253006 0 10666500 -0.0065253027 -0.0065253027 1.3206151e-07 7.9801793e-07 7.7531478e-07 -1.1771482e-06 -0.0065253027 0 10666600 -0.0065253047 -0.0065253047 1.3010855e-07 7.9176403e-07 7.6923471e-07 -1.1706731e-06 -0.0065253047 0 10666700 -0.0065253068 -0.0065253068 1.2820216e-07 7.8563354e-07 7.632747e-07 -1.1643018e-06 -0.0065253068 0 10666800 -0.0065253088 -0.0065253088 1.2634098e-07 7.7962303e-07 7.5743136e-07 -1.1580314e-06 -0.0065253088 0 10666900 -0.0065253109 -0.0065253109 1.2452372e-07 7.7372913e-07 7.5170144e-07 -1.1518594e-06 -0.0065253109 0 10667000 -0.0065253129 -0.0065253129 1.2274911e-07 7.6794859e-07 7.4608178e-07 -1.145783e-06 -0.0065253129 0 10667100 -0.0065253149 -0.0065253149 1.2101593e-07 7.6227826e-07 7.4056932e-07 -1.1397998e-06 -0.0065253149 0 10667200 -0.006525317 -0.006525317 1.1932301e-07 7.5671512e-07 7.3516112e-07 -1.1339072e-06 -0.006525317 0 10667300 -0.006525319 -0.006525319 1.1766917e-07 7.512562e-07 7.2985427e-07 -1.128103e-06 -0.006525319 0 10667400 -0.006525321 -0.006525321 1.1605334e-07 7.4589868e-07 7.2464606e-07 -1.1223847e-06 -0.006525321 0 10667500 -0.006525323 -0.006525323 1.1447442e-07 7.4063977e-07 7.1953375e-07 -1.1167503e-06 -0.006525323 0 10667600 -0.006525325 -0.006525325 1.1293137e-07 7.3547681e-07 7.1451478e-07 -1.1111975e-06 -0.006525325 0 10667700 -0.006525327 -0.006525327 1.114232e-07 7.3040723e-07 7.0958662e-07 -1.1057242e-06 -0.006525327 0 10667800 -0.006525329 -0.006525329 1.0994891e-07 7.2542849e-07 7.0474682e-07 -1.1003286e-06 -0.006525329 0 10667900 -0.006525331 -0.006525331 1.0850756e-07 7.2053819e-07 6.9999302e-07 -1.0950085e-06 -0.006525331 0 10668000 -0.006525333 -0.006525333 1.0709824e-07 7.1573397e-07 6.9532296e-07 -1.0897622e-06 -0.006525333 0 10668100 -0.0065253349 -0.0065253349 1.0572007e-07 7.1101356e-07 6.907344e-07 -1.0845878e-06 -0.0065253349 0 10668200 -0.0065253369 -0.0065253369 1.0437216e-07 7.0637474e-07 6.8622521e-07 -1.0794835e-06 -0.0065253369 0 10668300 -0.0065253389 -0.0065253389 1.030537e-07 7.0181539e-07 6.817933e-07 -1.0744476e-06 -0.0065253389 0 10668400 -0.0065253408 -0.0065253408 1.0176389e-07 6.9733344e-07 6.7743667e-07 -1.0694785e-06 -0.0065253408 0 10668500 -0.0065253428 -0.0065253428 1.0050192e-07 6.9292686e-07 6.7315335e-07 -1.0645745e-06 -0.0065253428 0 10668600 -0.0065253447 -0.0065253447 9.9267035e-08 6.8859373e-07 6.6894146e-07 -1.0597341e-06 -0.0065253447 0 10668700 -0.0065253466 -0.0065253466 9.8058526e-08 6.8433216e-07 6.6479917e-07 -1.0549558e-06 -0.0065253466 0 10668800 -0.0065253486 -0.0065253486 9.6875653e-08 6.8014033e-07 6.607247e-07 -1.0502381e-06 -0.0065253486 0 10668900 -0.0065253505 -0.0065253505 9.5717741e-08 6.7601645e-07 6.5671633e-07 -1.0455796e-06 -0.0065253505 0 10669000 -0.0065253524 -0.0065253524 9.4584114e-08 6.7195883e-07 6.527724e-07 -1.0409789e-06 -0.0065253524 0 10669100 -0.0065253543 -0.0065253543 9.3474116e-08 6.6796578e-07 6.4889126e-07 -1.0364347e-06 -0.0065253543 0 10669200 -0.0065253562 -0.0065253562 9.2387122e-08 6.640357e-07 6.4507136e-07 -1.0319457e-06 -0.0065253562 0 10669300 -0.0065253582 -0.0065253582 9.1322534e-08 6.6016702e-07 6.4131118e-07 -1.0275106e-06 -0.0065253582 0 10669400 -0.0065253601 -0.0065253601 9.0279737e-08 6.5635823e-07 6.3760925e-07 -1.0231283e-06 -0.0065253601 0 10669500 -0.0065253619 -0.0065253619 8.9258178e-08 6.5260786e-07 6.3396412e-07 -1.0187974e-06 -0.0065253619 0 10669600 -0.0065253638 -0.0065253638 8.8257283e-08 6.4891447e-07 6.3037442e-07 -1.014517e-06 -0.0065253638 0 10669700 -0.0065253657 -0.0065253657 8.7276525e-08 6.4527668e-07 6.2683879e-07 -1.0102859e-06 -0.0065253657 0 10669800 -0.0065253676 -0.0065253676 8.6315374e-08 6.4169315e-07 6.2335592e-07 -1.006103e-06 -0.0065253676 0 10669900 -0.0065253695 -0.0065253695 8.5373316e-08 6.3816256e-07 6.1992454e-07 -1.0019672e-06 -0.0065253695 0 10670000 -0.0065253713 -0.0065253713 8.4449875e-08 6.3468368e-07 6.1654345e-07 -9.9787751e-07 -0.0065253713 0 10670100 -0.0065253732 -0.0065253732 8.3544556e-08 6.3125525e-07 6.1321142e-07 -9.93833e-07 -0.0065253732 0 10670200 -0.006525375 -0.006525375 8.2656901e-08 6.2787608e-07 6.0992729e-07 -9.8983267e-07 -0.006525375 0 10670300 -0.0065253769 -0.0065253769 8.178646e-08 6.2454503e-07 6.0668996e-07 -9.8587561e-07 -0.0065253769 0 10670400 -0.0065253787 -0.0065253787 8.093279e-08 6.2126096e-07 6.0349831e-07 -9.819609e-07 -0.0065253787 0 10670500 -0.0065253806 -0.0065253806 8.0095473e-08 6.1802278e-07 6.003513e-07 -9.7808766e-07 -0.0065253806 0 10670600 -0.0065253824 -0.0065253824 7.9274094e-08 6.1482943e-07 5.9724788e-07 -9.7425503e-07 -0.0065253824 0 10670700 -0.0065253843 -0.0065253843 7.8468262e-08 6.116799e-07 5.9418708e-07 -9.7046219e-07 -0.0065253843 0 10670800 -0.0065253861 -0.0065253861 7.7677584e-08 6.0857318e-07 5.911679e-07 -9.6670833e-07 -0.0065253861 0 10670900 -0.0065253879 -0.0065253879 7.6901672e-08 6.0550828e-07 5.8818939e-07 -9.6299266e-07 -0.0065253879 0 10671000 -0.0065253897 -0.0065253897 7.614017e-08 6.0248428e-07 5.8525067e-07 -9.5931444e-07 -0.0065253897 0 10671045 -0.0065253905 -0.0065253905 7.5802104e-08 6.0113659e-07 5.8394098e-07 -9.5767125e-07 -0.0065253905 0 Loop time of 43.7548 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065251785894 -0.00652539050906 -0.00652539052717 Force two-norm initial, final = 5.88673e-06 4.25522e-06 Force max component initial, final = 3.03366e-06 7.34829e-07 Final line search alpha, max atom move = 1 7.34829e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.427 | 39.427 | 39.427 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90096 | 0.90096 | 0.90096 | 0.0 | 2.06 Output | 0.023892 | 0.023892 | 0.023892 | 0.0 | 0.05 Modify | 0.071926 | 0.071926 | 0.071926 | 0.0 | 0.16 Other | | 3.331 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10671045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10671045 -0.0065257644 -0.0065257644 -0.00057400564 0.0002127126 -5.7655455e-06 -0.001928964 -0.0065257644 0 10671100 -0.0065257656 -0.0065257656 -6.150214e-07 1.2822002e-05 4.1376269e-06 -1.8804693e-05 -0.0065257656 0 10671200 -0.0065257673 -0.0065257673 -3.2449242e-07 -3.2404755e-07 -3.4425585e-07 -3.0517385e-07 -0.0065257673 0 10671300 -0.0065257691 -0.0065257691 -3.1362813e-07 -3.1668323e-07 -3.1319997e-07 -3.110012e-07 -0.0065257691 0 10671400 -0.0065257708 -0.0065257708 -3.0315937e-07 -2.9455731e-07 -2.9128477e-07 -3.2363603e-07 -0.0065257708 0 10671500 -0.0065257726 -0.0065257726 -2.9304621e-07 -2.7314604e-07 -2.7014058e-07 -3.3585201e-07 -0.0065257726 0 10671600 -0.0065257743 -0.0065257743 -2.8327554e-07 -2.5245818e-07 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6.35928e-07 Final line search alpha, max atom move = 1 6.35928e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3582 | 1.3582 | 1.3582 | 0.0 | 3.09 Output | 0.037323 | 0.037323 | 0.037323 | 0.0 | 0.09 Modify | 0.047546 | 0.047546 | 0.047546 | 0.0 | 0.11 Other | | 3.406 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10681045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10681045 -0.0065269504 -0.0065269504 -0.0015884083 0.00028610735 -0.00013986304 -0.0049114693 -0.0065269504 0 10681100 -0.0065269523 -0.0065269523 -1.8432002e-06 2.8412315e-05 1.1168321e-05 -4.5110236e-05 -0.0065269523 0 10681200 -0.0065269541 -0.0065269541 -1.0655653e-06 -1.9058363e-06 -1.9993052e-06 7.0844568e-07 -0.0065269541 0 10681300 -0.0065269559 -0.0065269559 -1.0341206e-06 -1.8787983e-06 -1.9230098e-06 6.9944641e-07 -0.0065269559 0 10681400 -0.0065269576 -0.0065269576 -1.0038075e-06 -1.8207486e-06 -1.8634282e-06 6.7275441e-07 -0.0065269576 0 10681500 -0.0065269593 -0.0065269593 -9.745219e-07 -1.7643856e-06 -1.8057063e-06 6.4652617e-07 -0.0065269593 0 10681600 -0.0065269609 -0.0065269609 -9.4622393e-07 -1.709723e-06 -1.7497257e-06 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-0.0065270649 -0.0065270649 -1.0384681e-07 -8.9884866e-09 -8.036347e-09 -2.9451561e-07 -0.0065270649 0 10690700 -0.0065270659 -0.0065270659 -1.0171754e-07 -4.761253e-09 -3.7103713e-09 -2.96681e-07 -0.0065270659 0 10690800 -0.0065270669 -0.0065270669 -9.9637954e-08 -6.4015663e-10 5.0689413e-10 -2.987806e-07 -0.0065270669 0 10690900 -0.0065270678 -0.0065270678 -9.7606702e-08 3.3776809e-09 4.6183943e-09 -3.0081618e-07 -0.0065270678 0 10691000 -0.0065270688 -0.0065270688 -9.5622464e-08 7.2950538e-09 8.6270035e-09 -3.0278945e-07 -0.0065270688 0 10691045 -0.0065270692 -0.0065270692 -9.4744556e-08 9.0258263e-09 1.0398053e-08 -3.0365755e-07 -0.0065270692 0 Loop time of 43.972 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652695037225 -0.00652706923505 -0.0065270692447 Force two-norm initial, final = 1.37338e-05 3.10749e-06 Force max component initial, final = 1.30247e-05 5.30335e-07 Final line search alpha, max atom move = 1 5.30335e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.703 | 39.703 | 39.703 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1022 | 1.1022 | 1.1022 | 0.0 | 2.51 Output | 0.023833 | 0.023833 | 0.023833 | 0.0 | 0.05 Modify | 0.051397 | 0.051397 | 0.051397 | 0.0 | 0.12 Other | | 3.091 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10691045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10691045 -0.0065285091 -0.0065285091 -0.0022230623 0.00090425118 -3.6434926e-05 -0.0075370032 -0.0065285091 0 10691100 -0.0065285129 -0.0065285129 -2.8944794e-06 5.110051e-05 1.2767603e-05 -7.2551552e-05 -0.0065285129 0 10691200 -0.0065285153 -0.0065285153 -1.7820475e-06 -3.0875234e-06 -3.4786763e-06 1.2200571e-06 -0.0065285153 0 10691300 -0.0065285176 -0.0065285176 -1.7312446e-06 -3.0709671e-06 -3.3485722e-06 1.2258054e-06 -0.0065285176 0 10691400 -0.0065285199 -0.0065285199 -1.6822807e-06 -2.9892038e-06 -3.2591153e-06 1.201477e-06 -0.0065285199 0 10691500 -0.0065285221 -0.0065285221 -1.6349885e-06 -2.9096173e-06 -3.17233e-06 1.1769817e-06 -0.0065285221 0 10691600 -0.0065285242 -0.0065285242 -1.589301e-06 -2.8322897e-06 -3.0880024e-06 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initial, final = 1.99848e-05 4.63318e-07 Final line search alpha, max atom move = 1 4.63318e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.733 | 39.733 | 39.733 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94151 | 0.94151 | 0.94151 | 0.0 | 2.15 Output | 0.023878 | 0.023878 | 0.023878 | 0.0 | 0.05 Modify | 0.067931 | 0.067931 | 0.067931 | 0.0 | 0.15 Other | | 3.072 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10701045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10701045 -0.0065305496 -0.0065305496 -0.0029724556 0.001183983 -3.1274869e-05 -0.010070075 -0.0065305496 0 10701100 -0.006530556 -0.006530556 -3.9838704e-06 6.8461923e-05 1.7728504e-05 -9.8142038e-05 -0.006530556 0 10701200 -0.0065305597 -0.0065305597 -2.5134161e-06 -3.9643178e-06 -4.8991516e-06 1.3232212e-06 -0.0065305597 0 10701300 -0.0065305633 -0.0065305633 -2.4433095e-06 -3.955299e-06 -4.7309129e-06 1.3562833e-06 -0.0065305633 0 10701400 -0.0065305667 -0.0065305667 -2.3757498e-06 -3.858808e-06 -4.6153255e-06 1.346884e-06 -0.0065305667 0 10701500 -0.0065305699 -0.0065305699 -2.3105109e-06 -3.7647256e-06 -4.5030103e-06 1.3362032e-06 -0.0065305699 0 10701600 -0.0065305731 -0.0065305731 -2.2474974e-06 -3.6731786e-06 -4.3936981e-06 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component initial, final = 2.66965e-05 3.89218e-07 Final line search alpha, max atom move = 1 3.89218e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.531 | 39.531 | 39.531 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95874 | 0.95874 | 0.95874 | 0.0 | 2.19 Output | 0.0033674 | 0.0033674 | 0.0033674 | 0.0 | 0.01 Modify | 0.071961 | 0.071961 | 0.071961 | 0.0 | 0.16 Other | | 3.183 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10711045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10711045 -0.006533077 -0.006533077 -0.0036742837 0.00139498 -1.0410287e-05 -0.012407421 -0.006533077 0 10711100 -0.0065330867 -0.0065330867 -5.0122762e-06 8.4090968e-05 2.3443951e-05 -0.00012257175 -0.0065330867 0 10711200 -0.0065330922 -0.0065330922 -3.2210215e-06 -4.4493853e-06 -6.2531332e-06 1.0394538e-06 -0.0065330922 0 10711300 -0.0065330976 -0.0065330976 -3.1328533e-06 -4.4541226e-06 -6.0543919e-06 1.1099546e-06 -0.0065330976 0 10711400 -0.0065331027 -0.0065331027 -3.0478912e-06 -4.3524914e-06 -5.916632e-06 1.1254497e-06 -0.0065331027 0 10711500 -0.0065331075 -0.0065331075 -2.9658562e-06 -4.2532475e-06 -5.7825663e-06 1.1382454e-06 -0.0065331075 0 10711600 -0.0065331122 -0.0065331122 -2.8866265e-06 -4.15656e-06 -5.6518868e-06 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-0.0065332545 -0.0065332545 -4.6782271e-07 -7.2984534e-07 -9.8831475e-07 3.1469196e-07 -0.0065332545 0 10720700 -0.0065332551 -0.0065332551 -4.6087177e-07 -7.1857612e-07 -9.7294397e-07 3.0890478e-07 -0.0065332551 0 10720800 -0.0065332557 -0.0065332557 -4.5406491e-07 -7.0753477e-07 -9.5788487e-07 3.0322491e-07 -0.0065332557 0 10720900 -0.0065332563 -0.0065332563 -4.4739844e-07 -6.967158e-07 -9.4312991e-07 2.9765037e-07 -0.0065332563 0 10721000 -0.0065332569 -0.0065332569 -4.4086883e-07 -6.8611386e-07 -9.2867179e-07 2.9217917e-07 -0.0065332569 0 10721045 -0.0065332572 -0.0065332572 -4.3797422e-07 -6.8141241e-07 -9.2226056e-07 2.8975032e-07 -0.0065332572 0 Loop time of 43.8833 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653307702518 -0.00653325716318 -0.006533257169 Force two-norm initial, final = 3.39606e-05 2.41259e-06 Force max component initial, final = 3.28845e-05 3.64817e-07 Final line search alpha, max atom move = 1 3.64817e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0384 | 1.0384 | 1.0384 | 0.0 | 2.37 Output | 0.0034492 | 0.0034492 | 0.0034492 | 0.0 | 0.01 Modify | 0.067741 | 0.067741 | 0.067741 | 0.0 | 0.15 Other | | 3.253 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10721045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10721045 -0.0065358649 -0.0065358649 -0.0039799443 0.0016582232 0.00026909667 -0.013867153 -0.0065358649 0 10721100 -0.0065358775 -0.0065358775 -5.754371e-06 9.3351802e-05 3.0263095e-05 -0.00014087801 -0.0065358775 0 10721200 -0.0065358852 -0.0065358852 -3.8211183e-06 -4.4534011e-06 -7.4405328e-06 4.3057906e-07 -0.0065358852 0 10721300 -0.0065358926 -0.0065358926 -3.7179385e-06 -4.4701995e-06 -7.2255682e-06 5.419522e-07 -0.0065358926 0 10721400 -0.0065358997 -0.0065358997 -3.6185166e-06 -4.3731459e-06 -7.0703955e-06 5.8799158e-07 -0.0065358997 0 10721500 -0.0065359065 -0.0065359065 -3.5225342e-06 -4.2782783e-06 -6.9191636e-06 6.2983937e-07 -0.0065359065 0 10721600 -0.006535913 -0.006535913 -3.4298471e-06 -4.1857825e-06 -6.7715579e-06 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-0.0065363471 -6.0443995e-07 -8.3851117e-07 -1.3546331e-06 3.7982445e-07 -0.0065363471 0 10730700 -0.0065363479 -0.0065363479 -5.959345e-07 -8.2670357e-07 -1.3353861e-06 3.7428614e-07 -0.0065363479 0 10730800 -0.0065363487 -0.0065363487 -5.8760078e-07 -8.1512628e-07 -1.316516e-06 3.6883991e-07 -0.0065363487 0 10730900 -0.0065363495 -0.0065363495 -5.7943449e-07 -8.0377392e-07 -1.298014e-06 3.6348448e-07 -0.0065363495 0 10731000 -0.0065363502 -0.0065363502 -5.7143145e-07 -7.9264125e-07 -1.2798717e-06 3.5821861e-07 -0.0065363502 0 10731045 -0.0065363506 -0.0065363506 -5.6788226e-07 -7.8770186e-07 -1.2718227e-06 3.5587783e-07 -0.0065363506 0 Loop time of 43.8183 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653586486386 -0.00653635057639 -0.00653635058392 Force two-norm initial, final = 3.80844e-05 2.74484e-06 Force max component initial, final = 3.67415e-05 5.616e-07 Final line search alpha, max atom move = 1 5.616e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.188 | 39.188 | 39.188 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.055 | 1.055 | 1.055 | 0.0 | 2.41 Output | 0.044186 | 0.044186 | 0.044186 | 0.0 | 0.10 Modify | 0.067852 | 0.067852 | 0.067852 | 0.0 | 0.15 Other | | 3.463 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10731045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10731045 -0.0065395062 -0.0065395062 -0.0047567873 0.0019317603 0.00013548174 -0.016337604 -0.0065395062 0 10731100 -0.0065395235 -0.0065395235 -6.6619164e-06 0.00011571577 3.2224988e-05 -0.00016792651 -0.0065395235 0 10731200 -0.0065395341 -0.0065395341 -4.4155658e-06 -4.0266453e-06 -8.7194309e-06 -5.0062135e-07 -0.0065395341 0 10731300 -0.0065395442 -0.0065395442 -4.2987937e-06 -4.0901792e-06 -8.4681077e-06 -3.3809425e-07 -0.0065395442 0 10731400 -0.006539554 -0.006539554 -4.1862576e-06 -4.0055969e-06 -8.2974463e-06 -2.5572973e-07 -0.006539554 0 10731500 -0.0065396213 -0.0065396213 -4.3563078e-06 -1.5147421e-05 6.3268246e-07 1.4458153e-06 -0.0065396213 0 10731600 -0.0065396304 -0.0065396304 -3.9855459e-06 -3.8924488e-06 -7.9596345e-06 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-0.0065399364 -1.0976441e-06 -1.2377873e-06 -2.5607876e-06 5.0564268e-07 -0.0065399364 0 10738000 -0.0065399381 -0.0065399381 -1.0800861e-06 -1.2188273e-06 -2.5211344e-06 4.9970328e-07 -0.0065399381 0 10738100 -0.0065399398 -0.0065399398 -1.0629262e-06 -1.2002602e-06 -2.4823019e-06 4.9378335e-07 -0.0065399398 0 10738200 -0.0065399415 -0.0065399415 -1.0461533e-06 -1.1820767e-06 -2.4442709e-06 4.8788769e-07 -0.0065399415 0 10738300 -0.0065399431 -0.0065399431 -1.0297566e-06 -1.1642678e-06 -2.4070228e-06 4.820207e-07 -0.0065399431 0 10738400 -0.0065399447 -0.0065399447 -1.0137258e-06 -1.1468246e-06 -2.3705394e-06 4.7618642e-07 -0.0065399447 0 10738500 -0.0065399463 -0.0065399463 -9.980509e-07 -1.1297384e-06 -2.3348029e-06 4.7038855e-07 -0.0065399463 0 10738600 -0.0065399478 -0.0065399478 -9.8272206e-07 -1.1130008e-06 -2.2997959e-06 4.646305e-07 -0.0065399478 0 10738700 -0.0065399493 -0.0065399493 -9.6772992e-07 -1.0966036e-06 -2.2655015e-06 4.5891532e-07 -0.0065399493 0 10738800 -0.0065399508 -0.0065399508 -9.5306536e-07 -1.0805388e-06 -2.2319031e-06 4.5324584e-07 -0.0065399508 0 10738900 -0.0065399523 -0.0065399523 -9.3871958e-07 -1.0647985e-06 -2.1989847e-06 4.4762455e-07 -0.0065399523 0 10739000 -0.0065399538 -0.0065399538 -9.2468399e-07 -1.0493752e-06 -2.1667305e-06 4.4205379e-07 -0.0065399538 0 10739100 -0.0065399552 -0.0065399552 -9.1095034e-07 -1.0342615e-06 -2.1351251e-06 4.3653559e-07 -0.0065399552 0 10739200 -0.0065399566 -0.0065399566 -8.975106e-07 -1.01945e-06 -2.1041536e-06 4.310718e-07 -0.0065399566 0 10739300 -0.006539958 -0.006539958 -8.8435699e-07 -1.0049338e-06 -2.0738013e-06 4.2566406e-07 -0.006539958 0 10739400 -0.0065399594 -0.0065399594 -8.7148196e-07 -9.9070587e-07 -2.0440538e-06 4.2031384e-07 -0.0065399594 0 10739500 -0.0065399607 -0.0065399607 -8.5887822e-07 -9.7675963e-07 -2.0148974e-06 4.1502239e-07 -0.0065399607 0 10739600 -0.0065399621 -0.0065399621 -8.4653868e-07 -9.6308849e-07 -1.9863184e-06 4.0979085e-07 -0.0065399621 0 10739700 -0.0065399634 -0.0065399634 -8.3445647e-07 -9.4968607e-07 -1.9583035e-06 4.0462018e-07 -0.0065399634 0 10739800 -0.0065399647 -0.0065399647 -8.2262494e-07 -9.3654617e-07 -1.9308398e-06 3.9951117e-07 -0.0065399647 0 10739900 -0.006539966 -0.006539966 -8.1103761e-07 -9.2366269e-07 -1.9039147e-06 3.9446454e-07 -0.006539966 0 10740000 -0.0065399672 -0.0065399672 -7.9968823e-07 -9.1102975e-07 -1.8775158e-06 3.8948082e-07 -0.0065399672 0 10740100 -0.0065399685 -0.0065399685 -7.8857072e-07 -8.9864157e-07 -1.8516311e-06 3.8456048e-07 -0.0065399685 0 10740200 -0.0065399697 -0.0065399697 -7.7767916e-07 -8.8649252e-07 -1.8262488e-06 3.7970385e-07 -0.0065399697 0 10740300 -0.0065399709 -0.0065399709 -7.6700785e-07 -8.7457713e-07 -1.8013576e-06 3.7491117e-07 -0.0065399709 0 10740400 -0.0065399721 -0.0065399721 -7.5655123e-07 -8.6289005e-07 -1.7769462e-06 3.7018258e-07 -0.0065399721 0 10740500 -0.0065399733 -0.0065399733 -7.4630389e-07 -8.5142605e-07 -1.7530038e-06 3.6551816e-07 -0.0065399733 0 10740600 -0.0065399744 -0.0065399744 -7.362606e-07 -8.4018006e-07 -1.7295196e-06 3.6091787e-07 -0.0065399744 0 10740700 -0.0065399756 -0.0065399756 -7.2641628e-07 -8.291471e-07 -1.7064834e-06 3.5638164e-07 -0.0065399756 0 10740800 -0.0065399767 -0.0065399767 -7.1676599e-07 -8.1832236e-07 -1.6838849e-06 3.5190932e-07 -0.0065399767 0 10740900 -0.0065399778 -0.0065399778 -7.0730494e-07 -8.077011e-07 -1.6617144e-06 3.4750067e-07 -0.0065399778 0 10741000 -0.0065399789 -0.0065399789 -6.9802846e-07 -7.9727873e-07 -1.6399621e-06 3.4315543e-07 -0.0065399789 0 10741045 -0.0065399794 -0.0065399794 -6.9391306e-07 -7.9265235e-07 -1.6303075e-06 3.4122068e-07 -0.0065399794 0 Loop time of 43.896 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653950616576 -0.00653997942023 -0.00653997943115 Force two-norm initial, final = 4.4815e-05 3.30432e-06 Force max component initial, final = 4.32704e-05 7.575e-07 Final line search alpha, max atom move = 1 7.575e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90032 | 0.90032 | 0.90032 | 0.0 | 2.05 Output | 0.0034683 | 0.0034683 | 0.0034683 | 0.0 | 0.01 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.25 Other | | 3.169 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10741045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741045 -0.0065435341 -0.0065435341 -0.0052867767 0.0018331068 0.00020724623 -0.017900683 -0.0065435341 0 10741100 -0.0065435554 -0.0065435554 -7.2692347e-06 0.00012293166 4.1235092e-05 -0.00018597446 -0.0065435554 0 10741200 -0.0065435689 -0.0065435689 -4.8444694e-06 -3.1493263e-06 -9.7795958e-06 -1.6044861e-06 -0.0065435689 0 10741300 -0.0065435819 -0.0065435819 -4.7180478e-06 -3.2336569e-06 -9.5248571e-06 -1.3956294e-06 -0.0065435819 0 10741400 -0.0065435944 -0.0065435944 -4.5962052e-06 -3.1680812e-06 -9.3429204e-06 -1.2776142e-06 -0.0065435944 0 10741500 -0.0065436065 -0.0065436065 -4.478569e-06 -3.103852e-06 -9.1651394e-06 -1.1667156e-06 -0.0065436065 0 10741600 -0.0065436182 -0.0065436182 -4.3649627e-06 -3.041244e-06 -8.9911487e-06 -1.0624953e-06 -0.0065436182 0 10741700 -0.0065436294 -0.0065436294 -4.2552185e-06 -2.9802087e-06 -8.8208669e-06 -9.6457998e-07 -0.0065436294 0 10741800 -0.0065436403 -0.0065436403 -4.1491769e-06 -2.9206987e-06 -8.654215e-06 -8.7261714e-07 -0.0065436403 0 10741900 -0.0065436508 -0.0065436508 -4.0466859e-06 -2.8626684e-06 -8.4911157e-06 -7.8627352e-07 -0.0065436508 0 10742000 -0.0065436609 -0.0065436609 -3.9476005e-06 -2.806074e-06 -8.3314934e-06 -7.0523418e-07 -0.0065436609 0 10742100 -0.0065436707 -0.0065436707 -3.851783e-06 -2.7508733e-06 -8.1752742e-06 -6.2920152e-07 -0.0065436707 0 10742200 -0.0065436802 -0.0065436802 -3.7591018e-06 -2.6970257e-06 -8.0223856e-06 -5.5789418e-07 -0.0065436802 0 10742300 -0.0065436894 -0.0065436894 -3.6694317e-06 -2.644492e-06 -7.8727567e-06 -4.9104632e-07 -0.0065436894 0 10742400 -0.0065436982 -0.0065436982 -3.5826531e-06 -2.5932345e-06 -7.726318e-06 -4.2840663e-07 -0.0065436982 0 10742500 -0.0065437068 -0.0065437068 -3.498652e-06 -2.5432169e-06 -7.5830015e-06 -3.6973761e-07 -0.0065437068 0 10742600 -0.0065437151 -0.0065437151 -3.4173197e-06 -2.494404e-06 -7.4427405e-06 -3.1481474e-07 -0.0065437151 0 10742700 -0.0065437232 -0.0065437232 -3.3385525e-06 -2.4467619e-06 -7.3054698e-06 -2.6342585e-07 -0.0065437232 0 10742800 -0.006543731 -0.006543731 -3.2622513e-06 -2.4002581e-06 -7.1711254e-06 -2.1537037e-07 -0.006543731 0 10742900 -0.0065437386 -0.0065437386 -3.1883214e-06 -2.3548608e-06 -7.0396446e-06 -1.7045876e-07 -0.0065437386 0 10743000 -0.0065437459 -0.0065437459 -3.1166725e-06 -2.3105396e-06 -6.9109661e-06 -1.2851183e-07 -0.0065437459 0 10743100 -0.006543753 -0.006543753 -3.0472183e-06 -2.267265e-06 -6.7850296e-06 -8.9360244e-08 -0.006543753 0 10743200 -0.00654376 -0.00654376 -2.9798763e-06 -2.2250084e-06 -6.6617764e-06 -5.2843976e-08 -0.00654376 0 10743300 -0.0065437667 -0.0065437667 -2.9145675e-06 -2.1837423e-06 -6.5411485e-06 -1.8811725e-08 -0.0065437667 0 10743400 -0.0065437732 -0.0065437732 -2.8512166e-06 -2.1434399e-06 -6.4230895e-06 1.2879444e-08 -0.0065437732 0 10743500 -0.0065437795 -0.0065437795 -2.7897515e-06 -2.1040753e-06 -6.3075438e-06 4.2364677e-08 -0.0065437795 0 10743600 -0.0065437857 -0.0065437857 -2.7301031e-06 -2.0656237e-06 -6.1944572e-06 6.9771634e-08 -0.0065437857 0 10743700 -0.0065437917 -0.0065437917 -2.6722054e-06 -2.0280606e-06 -6.0837764e-06 9.5220999e-08 -0.0065437917 0 10743800 -0.0065437975 -0.0065437975 -2.6159951e-06 -1.9913627e-06 -5.9754493e-06 1.1882679e-07 -0.0065437975 0 10743900 -0.0065438032 -0.0065438032 -2.5614117e-06 -1.9555071e-06 -5.8694248e-06 1.4069677e-07 -0.0065438032 0 10744000 -0.0065438087 -0.0065438087 -2.5083973e-06 -1.9204719e-06 -5.7656528e-06 1.6093273e-07 -0.0065438087 0 10744100 -0.0065438141 -0.0065438141 -2.4568963e-06 -1.8862355e-06 -5.6640843e-06 1.7963091e-07 -0.0065438141 0 10744200 -0.0065438193 -0.0065438193 -2.4068555e-06 -1.8527773e-06 -5.5646712e-06 1.9688218e-07 -0.0065438193 0 10744300 -0.0065438244 -0.0065438244 -2.3582238e-06 -1.8200771e-06 -5.4673666e-06 2.1277239e-07 -0.0065438244 0 10744400 -0.0065438294 -0.0065438294 -2.3109523e-06 -1.7881154e-06 -5.3721241e-06 2.273827e-07 -0.0065438294 0 10744500 -0.0065438343 -0.0065438343 -2.2649941e-06 -1.7568733e-06 -5.2788989e-06 2.407897e-07 -0.0065438343 0 10744600 -0.006543839 -0.006543839 -2.2203043e-06 -1.7263322e-06 -5.1876465e-06 2.5306578e-07 -0.006543839 0 10744700 -0.0065438436 -0.0065438436 -2.1768396e-06 -1.6964744e-06 -5.0983238e-06 2.6427932e-07 -0.0065438436 0 10744800 -0.0065438481 -0.0065438481 -2.1345586e-06 -1.6672825e-06 -5.0108882e-06 2.7449487e-07 -0.0065438481 0 10744900 -0.0065438525 -0.0065438525 -2.0934215e-06 -1.6387397e-06 -4.9252983e-06 2.837734e-07 -0.0065438525 0 10745000 -0.0065438568 -0.0065438568 -2.0533901e-06 -1.6108295e-06 -4.8415133e-06 2.9217248e-07 -0.0065438568 0 10745100 -0.0065438611 -0.0065438611 -2.0144277e-06 -1.5835361e-06 -4.7594936e-06 2.9974647e-07 -0.0065438611 0 10745200 -0.0065438652 -0.0065438652 -1.9764991e-06 -1.5568439e-06 -4.6792e-06 3.0654668e-07 -0.0065438652 0 10745300 -0.0065438692 -0.0065438692 -1.9395703e-06 -1.530738e-06 -4.6005945e-06 3.1262155e-07 -0.0065438692 0 10745400 -0.0065438731 -0.0065438731 -1.9036089e-06 -1.5052038e-06 -4.5236396e-06 3.180168e-07 -0.0065438731 0 10745500 -0.006543877 -0.006543877 -1.8685834e-06 -1.480227e-06 -4.4482989e-06 3.2277559e-07 -0.006543877 0 10745600 -0.0065438807 -0.0065438807 -1.8344638e-06 -1.4557938e-06 -4.3745364e-06 3.2693862e-07 -0.0065438807 0 10745700 -0.0065438844 -0.0065438844 -1.8012212e-06 -1.4318908e-06 -4.3023172e-06 3.3054433e-07 -0.0065438844 0 10745800 -0.006543888 -0.006543888 -1.7688276e-06 -1.4085049e-06 -4.2316069e-06 3.3362894e-07 -0.006543888 0 10745900 -0.0065438916 -0.0065438916 -1.7372563e-06 -1.3856233e-06 -4.1623721e-06 3.3622666e-07 -0.0065438916 0 10746000 -0.006543895 -0.006543895 -1.7064813e-06 -1.3632338e-06 -4.0945798e-06 3.3836972e-07 -0.006543895 0 10746100 -0.0065438984 -0.0065438984 -1.676478e-06 -1.3413244e-06 -4.0281981e-06 3.4008851e-07 -0.0065438984 0 10746200 -0.0065439017 -0.0065439017 -1.6472222e-06 -1.3198831e-06 -3.9631953e-06 3.4141171e-07 -0.0065439017 0 10746300 -0.006543905 -0.006543905 -1.6186911e-06 -1.2988988e-06 -3.8995409e-06 3.4236633e-07 -0.006543905 0 10746400 -0.0065439082 -0.0065439082 -1.5908623e-06 -1.2783602e-06 -3.8372046e-06 3.4297783e-07 -0.0065439082 0 10746500 -0.0065439113 -0.0065439113 -1.5637145e-06 -1.2582566e-06 -3.7761571e-06 3.4327022e-07 -0.0065439113 0 10746600 -0.0065439144 -0.0065439144 -1.5372269e-06 -1.2385774e-06 -3.7163695e-06 3.4326611e-07 -0.0065439144 0 10746700 -0.0065439174 -0.0065439174 -1.5113798e-06 -1.2193124e-06 -3.6578138e-06 3.4298678e-07 -0.0065439174 0 10746800 -0.0065439204 -0.0065439204 -1.4861539e-06 -1.2004518e-06 -3.6004623e-06 3.4245228e-07 -0.0065439204 0 10746900 -0.0065439233 -0.0065439233 -1.4615307e-06 -1.1819856e-06 -3.5442882e-06 3.4168151e-07 -0.0065439233 0 10747000 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-0.0065440025 0 10750600 -0.0065440042 -0.0065440042 -8.5089472e-07 -7.0651661e-07 -2.0945663e-06 2.4839877e-07 -0.0065440042 0 10750700 -0.0065440059 -0.0065440059 -8.4009099e-07 -6.9781633e-07 -2.0680789e-06 2.4562228e-07 -0.0065440059 0 10750800 -0.0065440075 -0.0065440075 -8.294952e-07 -6.8927483e-07 -2.042081e-06 2.4287018e-07 -0.0065440075 0 10750900 -0.0065440091 -0.0065440091 -8.1910232e-07 -6.8088863e-07 -2.0165618e-06 2.4014343e-07 -0.0065440091 0 10751000 -0.0065440107 -0.0065440107 -8.0890736e-07 -6.7265425e-07 -1.9915108e-06 2.37443e-07 -0.0065440107 0 10751045 -0.0065440114 -0.0065440114 -8.0438292e-07 -6.6899743e-07 -1.9803879e-06 2.3623662e-07 -0.0065440114 0 Loop time of 43.9109 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654353414583 -0.00654401142138 -0.00654401143724 Force two-norm initial, final = 4.90872e-05 3.98234e-06 Force max component initial, final = 4.73892e-05 9.46665e-07 Final line search alpha, max atom move = 1 9.46665e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.706 | 39.706 | 39.706 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.121 | 1.121 | 1.121 | 0.0 | 2.55 Output | 0.0034943 | 0.0034943 | 0.0034943 | 0.0 | 0.01 Modify | 0.068014 | 0.068014 | 0.068014 | 0.0 | 0.15 Other | | 3.012 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10751045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10751045 -0.0065482163 -0.0065482163 -0.0061692872 0.0010202899 0.00016540243 -0.019693554 -0.0065482163 0 10751100 -0.0065482417 -0.0065482417 -7.8395356e-06 0.0001181716 6.1006152e-05 -0.00020269636 -0.0065482417 0 10751200 -0.0065482585 -0.0065482585 -5.1430079e-06 -1.8861082e-06 -1.0679123e-05 -2.8637928e-06 -0.0065482585 0 10751300 -0.0065482746 -0.0065482746 -5.0104208e-06 -1.9646154e-06 -1.0455181e-05 -2.6114659e-06 -0.0065482746 0 10751400 -0.0065482903 -0.0065482903 -4.8826108e-06 -1.9230211e-06 -1.0265564e-05 -2.4592472e-06 -0.0065482903 0 10751500 -0.0065483053 -0.0065483053 -4.7592238e-06 -1.8824136e-06 -1.0079957e-05 -2.3153009e-06 -0.0065483053 0 10751600 -0.0065483199 -0.0065483199 -4.6400746e-06 -1.8429818e-06 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0 10759700 -0.0065488079 -0.0065488079 -1.0683906e-06 -5.0244944e-07 -2.7567056e-06 5.3983378e-08 -0.0065488079 0 10759800 -0.0065488105 -0.0065488105 -1.0546927e-06 -4.9641506e-07 -2.721538e-06 5.3874958e-08 -0.0065488105 0 10759900 -0.0065488131 -0.0065488131 -1.0412661e-06 -4.9049101e-07 -2.6870211e-06 5.3713811e-08 -0.0065488131 0 10760000 -0.0065488157 -0.0065488157 -1.0281039e-06 -4.8467477e-07 -2.6531411e-06 5.3504167e-08 -0.0065488157 0 10760100 -0.0065488183 -0.0065488183 -1.0151994e-06 -4.789639e-07 -2.6198843e-06 5.3249997e-08 -0.0065488183 0 10760200 -0.0065488208 -0.0065488208 -1.0025461e-06 -4.7335601e-07 -2.5872373e-06 5.2955028e-08 -0.0065488208 0 10760300 -0.0065488233 -0.0065488233 -9.9013777e-07 -4.6784879e-07 -2.5551873e-06 5.2622806e-08 -0.0065488233 0 10760400 -0.0065488257 -0.0065488257 -9.7796829e-07 -4.6243998e-07 -2.5237215e-06 5.2256613e-08 -0.0065488257 0 10760500 -0.0065488282 -0.0065488282 -9.6603173e-07 -4.5712737e-07 -2.4928274e-06 5.1859559e-08 -0.0065488282 0 10760600 -0.0065488306 -0.0065488306 -9.5432236e-07 -4.5190882e-07 -2.4624928e-06 5.1434562e-08 -0.0065488306 0 10760700 -0.0065488329 -0.0065488329 -9.4283461e-07 -4.4678225e-07 -2.4327059e-06 5.0984349e-08 -0.0065488329 0 10760800 -0.0065488353 -0.0065488353 -9.3156306e-07 -4.417456e-07 -2.4034551e-06 5.0511501e-08 -0.0065488353 0 10760900 -0.0065488376 -0.0065488376 -9.2050245e-07 -4.367969e-07 -2.3747289e-06 5.0018418e-08 -0.0065488376 0 10761000 -0.0065488399 -0.0065488399 -9.0964768e-07 -4.3193422e-07 -2.3465162e-06 4.9507363e-08 -0.0065488399 0 10761045 -0.0065488409 -0.0065488409 -9.0482887e-07 -4.2977357e-07 -2.3339851e-06 4.9272094e-08 -0.0065488409 0 Loop time of 43.8827 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654821626268 -0.00654884092387 -0.00654884094662 Force two-norm initial, final = 5.3811e-05 4.77017e-06 Force max component initial, final = 5.21106e-05 1.14272e-06 Final line search alpha, max atom move = 1 1.14272e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.151 | 39.151 | 39.151 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1928 | 1.1928 | 1.1928 | 0.0 | 2.72 Output | 0.023809 | 0.023809 | 0.023809 | 0.0 | 0.05 Modify | 0.047424 | 0.047424 | 0.047424 | 0.0 | 0.11 Other | | 3.467 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10761045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10761045 -0.0065530303 -0.0065530303 -0.0060442869 0.00076429256 0.00068207962 -0.019579233 -0.0065530303 0 10761100 -0.0065530569 -0.0065530569 -7.6302183e-06 0.0001070989 7.5782971e-05 -0.00020577253 -0.0065530569 0 10761200 -0.0065530758 -0.0065530758 -5.0678626e-06 -2.7564089e-07 -1.1010787e-05 -3.9171603e-06 -0.0065530758 0 10761300 -0.0065530942 -0.0065530942 -4.9379587e-06 -3.4706566e-07 -1.0824676e-05 -3.6421342e-06 -0.0065530942 0 10761400 -0.0065531119 -0.0065531119 -4.8127437e-06 -3.3311984e-07 -1.0635328e-05 -3.4697831e-06 -0.0065531119 0 10761500 -0.006553129 -0.006553129 -4.6919115e-06 -3.1979016e-07 -1.0449762e-05 -3.3061818e-06 -0.006553129 0 10761600 -0.0065531457 -0.0065531457 -4.5752772e-06 -3.0717213e-07 -1.0267819e-05 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-3.0285638e-06 -2.4628294e-07 -0.0065537266 0 10769700 -0.0065537301 -0.0065537301 -1.1034607e-06 -7.5973016e-08 -2.9911289e-06 -2.4328026e-07 -0.0065537301 0 10769800 -0.0065537335 -0.0065537335 -1.0901156e-06 -7.5582474e-08 -2.9543747e-06 -2.4038976e-07 -0.0065537335 0 10769900 -0.0065537368 -0.0065537368 -1.07703e-06 -7.5197593e-08 -2.9182869e-06 -2.3760554e-07 -0.0065537368 0 10770000 -0.0065537401 -0.0065537401 -1.0641973e-06 -7.4818049e-08 -2.8828517e-06 -2.3492208e-07 -0.0065537401 0 10770100 -0.0065537434 -0.0065537434 -1.051611e-06 -7.4443501e-08 -2.8480553e-06 -2.3233405e-07 -0.0065537434 0 10770200 -0.0065537467 -0.0065537467 -1.0392649e-06 -7.4073679e-08 -2.8138845e-06 -2.2983652e-07 -0.0065537467 0 10770300 -0.0065537499 -0.0065537499 -1.0271531e-06 -7.3708299e-08 -2.7803262e-06 -2.2742472e-07 -0.0065537499 0 10770400 -0.0065537531 -0.0065537531 -1.0152696e-06 -7.3347092e-08 -2.7473676e-06 -2.2509415e-07 -0.0065537531 0 10770500 -0.0065537562 -0.0065537562 -1.0036089e-06 -7.2989823e-08 -2.7149962e-06 -2.2284057e-07 -0.0065537562 0 10770600 -0.0065537593 -0.0065537593 -9.9216532e-07 -7.2636265e-08 -2.6831997e-06 -2.2065995e-07 -0.0065537593 0 10770700 -0.0065537624 -0.0065537624 -9.8093366e-07 -7.2286206e-08 -2.6519663e-06 -2.1854844e-07 -0.0065537624 0 10770800 -0.0065537655 -0.0065537655 -9.6990871e-07 -7.1939449e-08 -2.6212842e-06 -2.1650245e-07 -0.0065537655 0 10770900 -0.0065537685 -0.0065537685 -9.5908543e-07 -7.1595812e-08 -2.591142e-06 -2.1451853e-07 -0.0065537685 0 10771000 -0.0065537715 -0.0065537715 -9.4845897e-07 -7.1255121e-08 -2.5615283e-06 -2.1259345e-07 -0.0065537715 0 10771045 -0.0065537728 -0.0065537728 -9.4374e-07 -7.1102723e-08 -2.5483718e-06 -2.1174552e-07 -0.0065537728 0 Loop time of 43.9914 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655303029724 -0.00655377277557 -0.00655377280518 Force two-norm initial, final = 5.36968e-05 5.4413e-06 Force max component initial, final = 5.17799e-05 1.29272e-06 Final line search alpha, max atom move = 1 1.29272e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94065 | 0.94065 | 0.94065 | 0.0 | 2.14 Output | 0.01974 | 0.01974 | 0.01974 | 0.0 | 0.04 Modify | 0.031066 | 0.031066 | 0.031066 | 0.0 | 0.07 Other | | 3.43 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10771045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10771045 -0.0065580023 -0.0065580023 -0.0060010882 0.00014800322 0.0011036815 -0.019254949 -0.0065580023 0 10771100 -0.006558029 -0.006558029 -7.1252047e-06 8.823946e-05 9.447692e-05 -0.00020409199 -0.006558029 0 10771200 -0.006558049 -0.006558049 -4.6899863e-06 1.3439137e-06 -1.0713162e-05 -4.7007108e-06 -0.006558049 0 10771300 -0.0065580685 -0.0065580685 -4.5703214e-06 1.2972877e-06 -1.0587742e-05 -4.4205101e-06 -0.0065580685 0 10771400 -0.0065580873 -0.0065580873 -4.4549831e-06 1.2844002e-06 -1.0407285e-05 -4.2420642e-06 -0.0065580873 0 10771500 -0.0065581056 -0.0065581056 -4.3437454e-06 1.2712064e-06 -1.0230244e-05 -4.0721989e-06 -0.0065581056 0 10771600 -0.0065581234 -0.0065581234 -4.2364339e-06 1.2577472e-06 -1.0056601e-05 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5.0719311e-07 -3.8149474e-06 -7.1874271e-07 -0.0065586978 0 10778000 -0.0065587027 -0.0065587027 -1.3245957e-06 4.997302e-07 -3.7647189e-06 -7.0879829e-07 -0.0065587027 0 10778100 -0.0065587077 -0.0065587077 -1.3074053e-06 4.9239869e-07 -3.7154261e-06 -6.9918845e-07 -0.0065587077 0 10778200 -0.0065587125 -0.0065587125 -1.2905837e-06 4.8519664e-07 -3.6670498e-06 -6.8989799e-07 -0.0065587125 0 10778300 -0.0065587173 -0.0065587173 -1.2741204e-06 4.7812219e-07 -3.6195709e-06 -6.8091235e-07 -0.0065587173 0 10778400 -0.0065587221 -0.0065587221 -1.2580052e-06 4.7117339e-07 -3.5729711e-06 -6.7221776e-07 -0.0065587221 0 10778500 -0.0065587268 -0.0065587268 -1.2422283e-06 4.6434835e-07 -3.5272323e-06 -6.6380107e-07 -0.0065587268 0 10778600 -0.0065587314 -0.0065587314 -1.2267804e-06 4.5764517e-07 -3.4823366e-06 -6.5564974e-07 -0.0065587314 0 10778700 -0.006558736 -0.006558736 -1.2116522e-06 4.5106193e-07 -3.4382667e-06 -6.4775191e-07 -0.006558736 0 10778800 -0.0065587405 -0.0065587405 -1.196835e-06 4.4459672e-07 -3.3950057e-06 -6.4009621e-07 -0.0065587405 0 10778900 -0.006558745 -0.006558745 -1.1823203e-06 4.3824765e-07 -3.3525367e-06 -6.3267184e-07 -0.006558745 0 10779000 -0.0065587495 -0.0065587495 -1.1680997e-06 4.3201283e-07 -3.3108434e-06 -6.2546853e-07 -0.0065587495 0 10779100 -0.0065587538 -0.0065587538 -1.1541653e-06 4.2589039e-07 -3.2699099e-06 -6.1847651e-07 -0.0065587538 0 10779200 -0.0065587582 -0.0065587582 -1.1405095e-06 4.1987844e-07 -3.2297205e-06 -6.1168644e-07 -0.0065587582 0 10779300 -0.0065587625 -0.0065587625 -1.1271247e-06 4.1397515e-07 -3.1902598e-06 -6.0508944e-07 -0.0065587625 0 10779400 -0.0065587667 -0.0065587667 -1.1140037e-06 4.0817867e-07 -3.1515128e-06 -5.986771e-07 -0.0065587667 0 10779500 -0.0065587709 -0.0065587709 -1.1011397e-06 4.0248717e-07 -3.1134648e-06 -5.9244134e-07 -0.0065587709 0 10779600 -0.0065587751 -0.0065587751 -1.0885257e-06 3.9689884e-07 -3.0761013e-06 -5.8637452e-07 -0.0065587751 0 10779700 -0.0065587792 -0.0065587792 -1.0761552e-06 3.9141187e-07 -3.0394083e-06 -5.8046934e-07 -0.0065587792 0 10779800 -0.0065587833 -0.0065587833 -1.0640221e-06 3.8602451e-07 -3.0033719e-06 -5.7471884e-07 -0.0065587833 0 10779900 -0.0065587873 -0.0065587873 -1.05212e-06 3.8073499e-07 -2.9679785e-06 -5.6911642e-07 -0.0065587873 0 10780000 -0.0065587913 -0.0065587913 -1.0404431e-06 3.7554156e-07 -2.9332151e-06 -5.6365577e-07 -0.0065587913 0 10780100 -0.0065587952 -0.0065587952 -1.0289856e-06 3.7044252e-07 -2.8990685e-06 -5.5833088e-07 -0.0065587952 0 10780200 -0.0065587992 -0.0065587992 -1.017742e-06 3.6543615e-07 -2.8655261e-06 -5.5313603e-07 -0.0065587992 0 10780300 -0.006558803 -0.006558803 -1.0067068e-06 3.6052079e-07 -2.8325754e-06 -5.4806578e-07 -0.006558803 0 10780400 -0.0065588069 -0.0065588069 -9.9587485e-07 3.5569475e-07 -2.8002043e-06 -5.4311496e-07 -0.0065588069 0 10780500 -0.0065588107 -0.0065588107 -9.8524105e-07 3.5095642e-07 -2.768401e-06 -5.382786e-07 -0.0065588107 0 10780600 -0.0065588144 -0.0065588144 -9.7480048e-07 3.4630417e-07 -2.7371536e-06 -5.33552e-07 -0.0065588144 0 10780700 -0.0065588182 -0.0065588182 -9.6454836e-07 3.4173643e-07 -2.7064508e-06 -5.2893067e-07 -0.0065588182 0 10780800 -0.0065588219 -0.0065588219 -9.5448008e-07 3.3725161e-07 -2.6762815e-06 -5.2441034e-07 -0.0065588219 0 10780900 -0.0065588255 -0.0065588255 -9.4459116e-07 3.3284815e-07 -2.6466347e-06 -5.1998692e-07 -0.0065588255 0 10781000 -0.0065588292 -0.0065588292 -9.3487724e-07 3.2852455e-07 -2.6174997e-06 -5.1565655e-07 -0.0065588292 0 10781045 -0.0065588308 -0.0065588308 -9.3056194e-07 3.2660457e-07 -2.6045531e-06 -5.1373725e-07 -0.0065588308 0 Loop time of 43.8797 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655800227896 -0.00655883074766 -0.00655883078364 Force two-norm initial, final = 5.2963e-05 5.9981e-06 Force max component initial, final = 5.0895e-05 1.4054e-06 Final line search alpha, max atom move = 1 1.4054e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.459 | 39.459 | 39.459 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99403 | 0.99403 | 0.99403 | 0.0 | 2.27 Output | 0.0034974 | 0.0034974 | 0.0034974 | 0.0 | 0.01 Modify | 0.010775 | 0.010775 | 0.010775 | 0.0 | 0.02 Other | | 3.412 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10781045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10781045 -0.0065627641 -0.0065627641 -0.00547799 -0.0005182767 0.0019224512 -0.017838144 -0.0065627641 0 10781100 -0.0065627883 -0.0065627883 -6.0819338e-06 5.4747215e-05 0.00011906648 -0.0001920595 -0.0065627883 0 10781200 -0.0065628077 -0.0065628077 -3.9614653e-06 2.5430467e-06 -9.476842e-06 -4.9506006e-06 -0.0065628077 0 10781300 -0.0065628264 -0.0065628264 -3.8613461e-06 2.5572644e-06 -9.4492406e-06 -4.692062e-06 -0.0065628264 0 10781400 -0.0065628447 -0.0065628447 -3.7648372e-06 2.5233577e-06 -9.2901703e-06 -4.5276989e-06 -0.0065628447 0 10781500 -0.0065628624 -0.0065628624 -3.6718315e-06 2.4893375e-06 -9.13393e-06 -4.3709022e-06 -0.0065628624 0 10781600 -0.0065628796 -0.0065628796 -3.582178e-06 2.4554563e-06 -8.9807189e-06 -4.2212714e-06 -0.0065628796 0 10781700 -0.0065628963 -0.0065628963 -3.4957326e-06 2.4217393e-06 -8.8304791e-06 -4.078458e-06 -0.0065628963 0 10781800 -0.0065629126 -0.0065629126 -3.4123581e-06 2.3882097e-06 -8.6831531e-06 -3.9421308e-06 -0.0065629126 0 10781900 -0.0065629284 -0.0065629284 -3.3319238e-06 2.3548883e-06 -8.5386847e-06 -3.8119751e-06 -0.0065629284 0 10782000 -0.0065629439 -0.0065629439 -3.2543053e-06 2.3217947e-06 -8.3970186e-06 -3.6876921e-06 -0.0065629439 0 10782100 -0.0065629589 -0.0065629589 -3.1793839e-06 2.2889468e-06 -8.2581007e-06 -3.5689978e-06 -0.0065629589 0 10782200 -0.0065629735 -0.0065629735 -3.1070467e-06 2.2563607e-06 -8.1218782e-06 -3.4556224e-06 -0.0065629735 0 10782300 -0.0065629878 -0.0065629878 -3.0371857e-06 2.2240514e-06 -7.988299e-06 -3.3473096e-06 -0.0065629878 0 10782400 -0.0065630017 -0.0065630017 -2.9696984e-06 2.1920326e-06 -7.8573122e-06 -3.2438155e-06 -0.0065630017 0 10782500 -0.0065630153 -0.0065630153 -2.9044867e-06 2.1603165e-06 -7.7288678e-06 -3.1449087e-06 -0.0065630153 0 10782600 -0.0065630285 -0.0065630285 -2.8414571e-06 2.1289144e-06 -7.6029168e-06 -3.050369e-06 -0.0065630285 0 10782700 -0.0065630414 -0.0065630414 -2.7805206e-06 2.0978362e-06 -7.4794109e-06 -2.9599871e-06 -0.0065630414 0 10782800 -0.006563054 -0.006563054 -2.721592e-06 2.067091e-06 -7.358303e-06 -2.8735641e-06 -0.006563054 0 10782900 -0.0065630664 -0.0065630664 -2.6645903e-06 2.0366869e-06 -7.2395467e-06 -2.790911e-06 -0.0065630664 0 10783000 -0.0065630784 -0.0065630784 -2.6094378e-06 2.0066309e-06 -7.1230964e-06 -2.7118479e-06 -0.0065630784 0 10783100 -0.0065630902 -0.0065630902 -2.5560607e-06 1.9769294e-06 -7.0089076e-06 -2.6362038e-06 -0.0065630902 0 10783200 -0.0065631017 -0.0065631017 -2.5043882e-06 1.9475878e-06 -6.8969362e-06 -2.5638163e-06 -0.0065631017 0 10783300 -0.0065631129 -0.0065631129 -2.4543531e-06 1.9186107e-06 -6.7871393e-06 -2.4945306e-06 -0.0065631129 0 10783400 -0.0065631239 -0.0065631239 -2.4058907e-06 1.8900023e-06 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-0.0065635098 -1.0758008e-06 8.5862753e-07 -3.1129808e-06 -9.7304911e-07 -0.0065635098 0 10788900 -0.0065635147 -0.0065635147 -1.0638703e-06 8.4725002e-07 -3.0754566e-06 -9.6340421e-07 -0.0065635147 0 10789000 -0.0065635195 -0.0065635195 -1.0521761e-06 8.3607768e-07 -3.0386115e-06 -9.5399463e-07 -0.0065635195 0 10789100 -0.0065635243 -0.0065635243 -1.0407119e-06 8.2510679e-07 -3.0024315e-06 -9.4481109e-07 -0.0065635243 0 10789200 -0.0065635291 -0.0065635291 -1.0294713e-06 8.1433366e-07 -2.9669029e-06 -9.3584478e-07 -0.0065635291 0 10789300 -0.0065635338 -0.0065635338 -1.0184483e-06 8.0375464e-07 -2.9320122e-06 -9.2708727e-07 -0.0065635338 0 10789400 -0.0065635385 -0.0065635385 -1.0076369e-06 7.9336616e-07 -2.8977464e-06 -9.1853053e-07 -0.0065635385 0 10789500 -0.0065635431 -0.0065635431 -9.9703154e-07 7.8316466e-07 -2.8640924e-06 -9.1016685e-07 -0.0065635431 0 10789600 -0.0065635476 -0.0065635476 -9.8662667e-07 7.7314668e-07 -2.8310378e-06 -9.0198892e-07 -0.0065635476 0 10789700 -0.0065635522 -0.0065635522 -9.7641703e-07 7.6330877e-07 -2.7985701e-06 -8.9398973e-07 -0.0065635522 0 10789800 -0.0065635567 -0.0065635567 -9.6639747e-07 7.5364754e-07 -2.7666774e-06 -8.8616259e-07 -0.0065635567 0 10789900 -0.0065635611 -0.0065635611 -9.5656302e-07 7.4415968e-07 -2.7353477e-06 -8.7850108e-07 -0.0065635611 0 10790000 -0.0065635655 -0.0065635655 -9.469089e-07 7.3484189e-07 -2.7045695e-06 -8.7099912e-07 -0.0065635655 0 10790100 -0.0065635699 -0.0065635699 -9.3743045e-07 7.2569094e-07 -2.6743314e-06 -8.6365085e-07 -0.0065635699 0 10790200 -0.0065635742 -0.0065635742 -9.2812316e-07 7.1670368e-07 -2.6446224e-06 -8.564507e-07 -0.0065635742 0 10790300 -0.0065635785 -0.0065635785 -9.1898269e-07 7.0787695e-07 -2.6154317e-06 -8.4939336e-07 -0.0065635785 0 10790400 -0.0065635828 -0.0065635828 -9.1000482e-07 6.992077e-07 -2.5867485e-06 -8.4247368e-07 -0.0065635828 0 10790500 -0.006563587 -0.006563587 -9.0118546e-07 6.906929e-07 -2.5585624e-06 -8.3568684e-07 -0.006563587 0 10790600 -0.0065635912 -0.0065635912 -8.9252065e-07 6.8232956e-07 -2.5308634e-06 -8.2902814e-07 -0.0065635912 0 10790700 -0.0065635953 -0.0065635953 -8.8400657e-07 6.7411478e-07 -2.5036414e-06 -8.2249315e-07 -0.0065635953 0 10790800 -0.0065635995 -0.0065635995 -8.756395e-07 6.6604569e-07 -2.4768866e-06 -8.160776e-07 -0.0065635995 0 10790900 -0.0065636035 -0.0065636035 -8.6741583e-07 6.5811945e-07 -2.4505895e-06 -8.0977738e-07 -0.0065636035 0 10791000 -0.0065636076 -0.0065636076 -8.5933208e-07 6.5033328e-07 -2.4247409e-06 -8.0358865e-07 -0.0065636076 0 10791045 -0.0065636094 -0.0065636094 -8.5573912e-07 6.4687449e-07 -2.4132528e-06 -8.0083906e-07 -0.0065636094 0 Loop time of 43.8529 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656276406785 -0.00656360936106 -0.00656360940123 Force two-norm initial, final = 4.94637e-05 6.33731e-06 Force max component initial, final = 4.71254e-05 1.45637e-06 Final line search alpha, max atom move = 1 1.45637e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.496 | 39.496 | 39.496 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99975 | 0.99975 | 0.99975 | 0.0 | 2.28 Output | 0.0035067 | 0.0035067 | 0.0035067 | 0.0 | 0.01 Modify | 0.031235 | 0.031235 | 0.031235 | 0.0 | 0.07 Other | | 3.323 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10791045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10791045 -0.0065669629 -0.0065669629 -0.0045820199 -0.0015088028 0.0025689206 -0.014806178 -0.0065669629 0 10791100 -0.0065669816 -0.0065669816 -4.6541663e-06 6.2567901e-06 0.00013960109 -0.00015982038 -0.0065669816 0 10791200 -0.006566998 -0.006566998 -2.9673048e-06 2.8590981e-06 -7.2875349e-06 -4.4734778e-06 -0.006566998 0 10791300 -0.006567014 -0.006567014 -2.8938403e-06 2.9662424e-06 -7.3805576e-06 -4.2672056e-06 -0.006567014 0 10791400 -0.0065670295 -0.0065670295 -2.8230033e-06 2.9232921e-06 -7.2556251e-06 -4.1366769e-06 -0.0065670295 0 10791500 -0.0065670446 -0.0065670446 -2.7548162e-06 2.8802639e-06 -7.1327283e-06 -4.0119841e-06 -0.0065670446 0 10791600 -0.0065670593 -0.0065670593 -2.6891616e-06 2.8376644e-06 -7.0123237e-06 -3.8928256e-06 -0.0065670593 0 10791700 -0.0065670736 -0.0065670736 -2.6259277e-06 2.7955092e-06 -6.89436e-06 -3.7789324e-06 -0.0065670736 0 10791800 -0.0065670875 -0.0065670875 -2.565008e-06 2.7538107e-06 -6.778786e-06 -3.6700487e-06 -0.0065670875 0 10791900 -0.0065671012 -0.0065671012 -2.5063011e-06 2.7125804e-06 -6.6655517e-06 -3.5659319e-06 -0.0065671012 0 10792000 -0.0065671145 -0.0065671145 -2.4497105e-06 2.6718282e-06 -6.554608e-06 -3.4663516e-06 -0.0065671145 0 10792100 -0.0065671274 -0.0065671274 -2.3951443e-06 2.6315629e-06 -6.4459071e-06 -3.3710888e-06 -0.0065671274 0 10792200 -0.0065671401 -0.0065671401 -2.3425152e-06 2.5917921e-06 -6.3394022e-06 -3.2799355e-06 -0.0065671401 0 10792300 -0.0065671524 -0.0065671524 -2.2917398e-06 2.5525223e-06 -6.2350474e-06 -3.1926944e-06 -0.0065671524 0 10792400 -0.0065671645 -0.0065671645 -2.2427388e-06 2.5137592e-06 -6.132798e-06 -3.1091776e-06 -0.0065671645 0 10792500 -0.0065671763 -0.0065671763 -2.1954366e-06 2.4755072e-06 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initial, final = 3.90971e-05 1.44304e-06 Final line search alpha, max atom move = 1 1.44304e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95001 | 0.95001 | 0.95001 | 0.0 | 2.16 Output | 0.023847 | 0.023847 | 0.023847 | 0.0 | 0.05 Modify | 0.047502 | 0.047502 | 0.047502 | 0.0 | 0.11 Other | | 3.289 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10801045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10801045 -0.006570525 -0.006570525 -0.0034468893 -0.002647706 0.0034184639 -0.011111426 -0.006570525 0 10801100 -0.006570538 -0.006570538 -3.1337534e-06 -5.4650946e-05 0.00016498232 -0.00011973263 -0.006570538 0 10801200 -0.00657055 -0.00657055 -1.9380919e-06 2.0850142e-06 -4.4666841e-06 -3.4326056e-06 -0.00657055 0 10801300 -0.0065705617 -0.0065705617 -1.893844e-06 2.3269231e-06 -4.7130463e-06 -3.2954089e-06 -0.0065705617 0 10801400 -0.0065705731 -0.0065705731 -1.8510623e-06 2.2912299e-06 -4.6331816e-06 -3.2112352e-06 -0.0065705731 0 10801500 -0.0065705843 -0.0065705843 -1.8099092e-06 2.2551981e-06 -4.5542346e-06 -3.130691e-06 -0.0065705843 0 10801600 -0.0065705953 -0.0065705953 -1.7703109e-06 2.2196562e-06 -4.4769921e-06 -3.0535967e-06 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-0.0065710966 -6.3207271e-07 6.835664e-07 -1.4905107e-06 -1.0892738e-06 -0.0065710966 0 10809800 -0.0065711006 -0.0065711006 -6.2736551e-07 6.7554484e-07 -1.4755146e-06 -1.0821268e-06 -0.0065711006 0 10809900 -0.0065711046 -0.0065711046 -6.2273269e-07 6.6766993e-07 -1.4607799e-06 -1.0750881e-06 -0.0065711046 0 10810000 -0.0065711085 -0.0065711085 -6.1817236e-07 6.5993863e-07 -1.4463011e-06 -1.0681546e-06 -0.0065711085 0 10810100 -0.0065711124 -0.0065711124 -6.1368266e-07 6.5234801e-07 -1.4320727e-06 -1.0613233e-06 -0.0065711124 0 10810200 -0.0065711163 -0.0065711163 -6.0926182e-07 6.4489513e-07 -1.4180893e-06 -1.0545913e-06 -0.0065711163 0 10810300 -0.0065711202 -0.0065711202 -6.0490813e-07 6.3757716e-07 -1.4043458e-06 -1.0479558e-06 -0.0065711202 0 10810400 -0.006571124 -0.006571124 -6.006199e-07 6.303913e-07 -1.3908369e-06 -1.0414141e-06 -0.006571124 0 10810500 -0.0065711278 -0.0065711278 -5.9639555e-07 6.2333485e-07 -1.3775579e-06 -1.0349636e-06 -0.0065711278 0 10810600 -0.0065711316 -0.0065711316 -5.9223351e-07 6.1640509e-07 -1.3645037e-06 -1.028602e-06 -0.0065711316 0 10810700 -0.0065711354 -0.0065711354 -5.8813228e-07 6.0959945e-07 -1.3516696e-06 -1.0223267e-06 -0.0065711354 0 10810800 -0.0065711392 -0.0065711392 -5.840904e-07 6.0291532e-07 -1.339051e-06 -1.0161355e-06 -0.0065711392 0 10810900 -0.0065711429 -0.0065711429 -5.8010646e-07 5.9635021e-07 -1.3266433e-06 -1.0100263e-06 -0.0065711429 0 10811000 -0.0065711466 -0.0065711466 -5.7617911e-07 5.8990164e-07 -1.3144422e-06 -1.0039968e-06 -0.0065711466 0 10811045 -0.0065711482 -0.0065711482 -5.744299e-07 5.8703717e-07 -1.3090179e-06 -1.001309e-06 -0.0065711482 0 Loop time of 44.043 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657052501243 -0.00657114820429 -0.00657114824108 Force two-norm initial, final = 3.33681e-05 6.06527e-06 Force max component initial, final = 2.9329e-05 1.30031e-06 Final line search alpha, max atom move = 1 1.30031e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.731 | 39.731 | 39.731 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84126 | 0.84126 | 0.84126 | 0.0 | 1.91 Output | 0.023892 | 0.023892 | 0.023892 | 0.0 | 0.05 Modify | 0.047532 | 0.047532 | 0.047532 | 0.0 | 0.11 Other | | 3.4 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10811045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10811045 -0.0065728664 -0.0065728664 -0.0023143962 -0.0039852879 0.0041094612 -0.0070673619 -0.0065728664 0 10811100 -0.0065728744 -0.0065728744 -1.8031124e-06 -0.00012036376 0.00018878857 -7.3834149e-05 -0.0065728744 0 10811200 -0.0065728816 -0.0065728816 -1.0578383e-06 5.9532093e-07 -1.6741722e-06 -2.0946636e-06 -0.0065728816 0 10811300 -0.0065728887 -0.0065728887 -1.0390488e-06 9.9129566e-07 -2.0806988e-06 -2.0277433e-06 -0.0065728887 0 10811400 -0.0065728956 -0.0065728956 -1.0206579e-06 9.7561433e-07 -2.0472408e-06 -1.9903473e-06 -0.0065728956 0 10811500 -0.0065729024 -0.0065729024 -1.0029446e-06 9.5903142e-07 -2.0134147e-06 -1.9544506e-06 -0.0065729024 0 10811600 -0.006572909 -0.006572909 -9.8587814e-07 9.4272217e-07 -1.9803702e-06 -1.9199864e-06 -0.006572909 0 10811700 -0.0065729156 -0.0065729156 -9.6942841e-07 9.2668866e-07 -1.9480898e-06 -1.8868841e-06 -0.0065729156 0 10811800 -0.006572922 -0.006572922 -9.5356694e-07 9.1092944e-07 -1.9165532e-06 -1.855077e-06 -0.006572922 0 10811900 -0.0065729284 -0.0065729284 -9.382667e-07 8.9544281e-07 -1.8857411e-06 -1.8245018e-06 -0.0065729284 0 10812000 -0.0065729347 -0.0065729347 -9.2350198e-07 8.8022685e-07 -1.8556343e-06 -1.7950985e-06 -0.0065729347 0 10812100 -0.0065729408 -0.0065729408 -9.0924839e-07 8.6527944e-07 -1.8262145e-06 -1.7668102e-06 -0.0065729408 0 10812200 -0.0065729469 -0.0065729469 -8.9548278e-07 8.5059829e-07 -1.7974637e-06 -1.7395829e-06 -0.0065729469 0 10812300 -0.0065729529 -0.0065729529 -8.8218315e-07 8.3618092e-07 -1.7693648e-06 -1.7133656e-06 -0.0065729529 0 10812400 -0.0065729588 -0.0065729588 -8.6932859e-07 8.2202471e-07 -1.7419007e-06 -1.6881098e-06 -0.0065729588 0 10812500 -0.0065729646 -0.0065729646 -8.5689927e-07 8.081269e-07 -1.7150551e-06 -1.6637696e-06 -0.0065729646 0 10812600 -0.0065729703 -0.0065729703 -8.4487629e-07 7.9448465e-07 -1.6888122e-06 -1.6403013e-06 -0.0065729703 0 10812700 -0.0065729759 -0.0065729759 -8.3324177e-07 7.8109491e-07 -1.6631565e-06 -1.6176637e-06 -0.0065729759 0 10812800 -0.0065729815 -0.0065729815 -8.2197863e-07 7.6795466e-07 -1.6380729e-06 -1.5958176e-06 -0.0065729815 0 10812900 -0.006572987 -0.006572987 -8.1107068e-07 7.5506071e-07 -1.613547e-06 -1.5747258e-06 -0.006572987 0 10813000 -0.0065729925 -0.0065729925 -8.0050253e-07 7.4240982e-07 -1.5895644e-06 -1.554353e-06 -0.0065729925 0 10813100 -0.0065729978 -0.0065729978 -7.9025951e-07 7.299987e-07 -1.5661115e-06 -1.5346657e-06 -0.0065729978 0 10813200 -0.0065730031 -0.0065730031 -7.8032771e-07 7.1782398e-07 -1.5431749e-06 -1.5156323e-06 -0.0065730031 0 10813300 -0.0065730084 -0.0065730084 -7.7069386e-07 7.0588227e-07 -1.5207414e-06 -1.4972224e-06 -0.0065730084 0 10813400 -0.0065730135 -0.0065730135 -7.6134536e-07 6.9417013e-07 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-1.175166e-06 -1.2352072e-06 -0.006573098 0 10815300 -0.0065731023 -0.0065731023 -6.2491581e-07 5.106044e-07 -1.1605444e-06 -1.2248075e-06 -0.0065731023 0 10815400 -0.0065731065 -0.0065731065 -6.1937403e-07 5.0275298e-07 -1.1462209e-06 -1.2146542e-06 -0.0065731065 0 10815500 -0.0065731108 -0.0065731108 -6.1395551e-07 4.9505945e-07 -1.1321885e-06 -1.2047374e-06 -0.0065731108 0 10815600 -0.0065731149 -0.0065731149 -6.0865583e-07 4.8752068e-07 -1.1184402e-06 -1.1950479e-06 -0.0065731149 0 10815700 -0.0065731191 -0.0065731191 -6.0347075e-07 4.8013361e-07 -1.1049691e-06 -1.1855767e-06 -0.0065731191 0 10815800 -0.0065731232 -0.0065731232 -5.9839624e-07 4.7289523e-07 -1.0917687e-06 -1.1763152e-06 -0.0065731232 0 10815900 -0.0065731273 -0.0065731273 -5.9342844e-07 4.6580253e-07 -1.0788324e-06 -1.1672554e-06 -0.0065731273 0 10816000 -0.0065731313 -0.0065731313 -5.8856365e-07 4.5885261e-07 -1.0661541e-06 -1.1583895e-06 -0.0065731313 0 10816100 -0.0065731354 -0.0065731354 -5.8379833e-07 4.5204255e-07 -1.0537274e-06 -1.1497101e-06 -0.0065731354 0 10816200 -0.0065731394 -0.0065731394 -5.791291e-07 4.4536952e-07 -1.0415466e-06 -1.1412102e-06 -0.0065731394 0 10816300 -0.0065731433 -0.0065731433 -5.7455273e-07 4.3883071e-07 -1.0296057e-06 -1.1328832e-06 -0.0065731433 0 10816400 -0.0065731472 -0.0065731472 -5.7006611e-07 4.3242335e-07 -1.0178991e-06 -1.1247226e-06 -0.0065731472 0 10816500 -0.0065731512 -0.0065731512 -5.6566628e-07 4.2614476e-07 -1.0064212e-06 -1.1167224e-06 -0.0065731512 0 10816600 -0.006573155 -0.006573155 -5.6135038e-07 4.1999226e-07 -9.9516677e-07 -1.1088766e-06 -0.006573155 0 10816700 -0.0065731589 -0.0065731589 -5.5711571e-07 4.1396321e-07 -9.8413043e-07 -1.1011799e-06 -0.0065731589 0 10816800 -0.0065731627 -0.0065731627 -5.5295965e-07 4.0805506e-07 -9.7330713e-07 -1.0936269e-06 -0.0065731627 0 10816900 -0.0065731665 -0.0065731665 -5.4887969e-07 4.0226527e-07 -9.6269186e-07 -1.0862125e-06 -0.0065731665 0 10817000 -0.0065731703 -0.0065731703 -5.4487345e-07 3.9659137e-07 -9.5227976e-07 -1.0789319e-06 -0.0065731703 0 10817100 -0.006573174 -0.006573174 -5.409386e-07 3.910309e-07 -9.4206611e-07 -1.0717806e-06 -0.006573174 0 10817200 -0.0065731777 -0.0065731777 -5.3707296e-07 3.8558147e-07 -9.3204628e-07 -1.0647541e-06 -0.0065731777 0 10817300 -0.0065731814 -0.0065731814 -5.3327441e-07 3.8024074e-07 -9.222158e-07 -1.0578482e-06 -0.0065731814 0 10817400 -0.0065731851 -0.0065731851 -5.2954091e-07 3.7500639e-07 -9.1257026e-07 -1.0510589e-06 -0.0065731851 0 10817500 -0.0065731887 -0.0065731887 -5.2587051e-07 3.6987617e-07 -9.0310538e-07 -1.0443823e-06 -0.0065731887 0 10817600 -0.0065731924 -0.0065731924 -5.2226133e-07 3.6484785e-07 -8.93817e-07 -1.0378148e-06 -0.0065731924 0 10817700 -0.006573196 -0.006573196 -5.1871159e-07 3.5991926e-07 -8.8470108e-07 -1.0313529e-06 -0.006573196 0 10817800 -0.0065731996 -0.0065731996 -5.1521954e-07 3.5508826e-07 -8.7575362e-07 -1.0249933e-06 -0.0065731996 0 10817900 -0.0065732031 -0.0065732031 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-0.0065732637 -4.5795677e-07 2.7929664e-07 -7.3315693e-07 -9.2001e-07 -0.0065732637 0 10819800 -0.0065732669 -0.0065732669 -4.5534054e-07 2.7603e-07 -7.2688266e-07 -9.1516897e-07 -0.0065732669 0 10819900 -0.00657327 -0.00657327 -4.5275749e-07 2.7282499e-07 -7.2071304e-07 -9.1038443e-07 -0.00657327 0 10820000 -0.0065732732 -0.0065732732 -4.5020685e-07 2.6968028e-07 -7.146458e-07 -9.0565503e-07 -0.0065732732 0 10820100 -0.0065732763 -0.0065732763 -4.4768788e-07 2.6659454e-07 -7.0867872e-07 -9.0097947e-07 -0.0065732763 0 10820200 -0.0065732794 -0.0065732794 -4.4519987e-07 2.6356648e-07 -7.0280961e-07 -8.9635648e-07 -0.0065732794 0 10820300 -0.0065732825 -0.0065732825 -4.4274211e-07 2.6059487e-07 -6.9703634e-07 -8.9178487e-07 -0.0065732825 0 10820400 -0.0065732856 -0.0065732856 -4.4031394e-07 2.5767847e-07 -6.9135686e-07 -8.8726343e-07 -0.0065732856 0 10820500 -0.0065732887 -0.0065732887 -4.379147e-07 2.5481609e-07 -6.8576913e-07 -8.8279106e-07 -0.0065732887 0 10820600 -0.0065732918 -0.0065732918 -4.3554377e-07 2.5200654e-07 -6.8027119e-07 -8.7836667e-07 -0.0065732918 0 10820700 -0.0065732948 -0.0065732948 -4.3320054e-07 2.492487e-07 -6.7486112e-07 -8.739892e-07 -0.0065732948 0 10820800 -0.0065732978 -0.0065732978 -4.3088442e-07 2.4654143e-07 -6.6953703e-07 -8.6965766e-07 -0.0065732978 0 10820900 -0.0065733009 -0.0065733009 -4.2859483e-07 2.4388365e-07 -6.6429708e-07 -8.6537105e-07 -0.0065733009 0 10821000 -0.0065733039 -0.0065733039 -4.2633122e-07 2.4127426e-07 -6.591395e-07 -8.6112842e-07 -0.0065733039 0 10821045 -0.0065733052 -0.0065733052 -4.2532092e-07 2.4011557e-07 -6.56845e-07 -8.5923334e-07 -0.0065733052 0 Loop time of 43.9444 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657286644858 -0.00657330516648 -0.00657330519632 Force two-norm initial, final = 2.54754e-05 5.46202e-06 Force max component initial, final = 1.86493e-05 1.09208e-06 Final line search alpha, max atom move = 1 1.09208e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.618 | 39.618 | 39.618 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1507 | 1.1507 | 1.1507 | 0.0 | 2.62 Output | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.10 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.26 Other | | 3.018 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10821045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10821045 -0.0065735956 -0.0065735956 -0.00036467775 -0.004622809 0.005479212 -0.0019504363 -0.0065735956 0 10821100 -0.0065736008 -0.0065736008 -5.3619524e-07 -0.00018660694 0.00020953077 -2.4532416e-05 -0.0065736008 0 10821200 -0.0065736043 -0.0065736043 -4.9356394e-07 -6.395181e-07 1.7834245e-07 -1.0195162e-06 -0.0065736043 0 10821300 -0.0065736078 -0.0065736078 -4.8988037e-07 -9.2456405e-08 -3.7397307e-07 -1.0032116e-06 -0.0065736078 0 10821400 -0.0065736112 -0.0065736112 -4.8593951e-07 -9.07429e-08 -3.7135229e-07 -9.9572334e-07 -0.0065736112 0 10821500 -0.0065736146 -0.0065736146 -4.8209154e-07 -9.0570996e-08 -3.6728767e-07 -9.8841595e-07 -0.0065736146 0 10821600 -0.006573618 -0.006573618 -4.7833364e-07 -9.0407135e-08 -3.6330798e-07 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-6.6158996e-07 -0.0065738356 0 10829700 -0.0065738378 -0.0065738378 -3.11348e-07 -7.5914472e-08 -1.991051e-07 -6.5902443e-07 -0.0065738378 0 10829800 -0.0065738401 -0.0065738401 -3.1009005e-07 -7.5708283e-08 -1.9808463e-07 -6.5647723e-07 -0.0065738401 0 10829900 -0.0065738423 -0.0065738423 -3.0884216e-07 -7.5502104e-08 -1.9707624e-07 -6.5394814e-07 -0.0065738423 0 10830000 -0.0065738446 -0.0065738446 -3.0760418e-07 -7.5295948e-08 -1.9607969e-07 -6.5143689e-07 -0.0065738446 0 10830100 -0.0065738468 -0.0065738468 -3.0637594e-07 -7.5089822e-08 -1.9509476e-07 -6.4894324e-07 -0.0065738468 0 10830200 -0.006573849 -0.006573849 -3.0515732e-07 -7.4883765e-08 -1.9412123e-07 -6.4646695e-07 -0.006573849 0 10830300 -0.0065738512 -0.0065738512 -3.0394816e-07 -7.4677792e-08 -1.9315888e-07 -6.4400782e-07 -0.0065738512 0 10830400 -0.0065738534 -0.0065738534 -3.0274834e-07 -7.4471921e-08 -1.9220749e-07 -6.415656e-07 -0.0065738534 0 10830500 -0.0065738556 -0.0065738556 -3.015577e-07 -7.4266167e-08 -1.9126686e-07 -6.3914009e-07 -0.0065738556 0 10830600 -0.0065738578 -0.0065738578 -3.0037614e-07 -7.4060559e-08 -1.9033679e-07 -6.3673107e-07 -0.0065738578 0 10830700 -0.0065738599 -0.0065738599 -2.9920351e-07 -7.3855104e-08 -1.8941708e-07 -6.3433834e-07 -0.0065738599 0 10830800 -0.0065738621 -0.0065738621 -2.9803969e-07 -7.3649827e-08 -1.8850754e-07 -6.319617e-07 -0.0065738621 0 10830900 -0.0065738642 -0.0065738642 -2.9688455e-07 -7.3444749e-08 -1.8760796e-07 -6.2960095e-07 -0.0065738642 0 10831000 -0.0065738664 -0.0065738664 -2.9573798e-07 -7.3239869e-08 -1.8671819e-07 -6.2725589e-07 -0.0065738664 0 10831045 -0.0065738673 -0.0065738673 -2.9522479e-07 -7.3147745e-08 -1.8632094e-07 -6.2620568e-07 -0.0065738673 0 Loop time of 43.9646 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657359561222 -0.00657386732525 -0.00657386734663 Force two-norm initial, final = 2.04765e-05 4.62416e-06 Force max component initial, final = 1.44558e-05 8.90322e-07 Final line search alpha, max atom move = 1 8.90322e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1313 | 1.1313 | 1.1313 | 0.0 | 2.57 Output | 0.0034966 | 0.0034966 | 0.0034966 | 0.0 | 0.01 Modify | 0.088493 | 0.088493 | 0.088493 | 0.0 | 0.20 Other | | 3.216 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10831045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10831045 -0.0065732666 -0.0065732666 0.00078548067 -0.0053680887 0.0052969352 0.0024275956 -0.0065732666 0 10831100 -0.0065732714 -0.0065732714 8.170058e-08 -0.00022225267 0.00019870747 2.3790305e-05 -0.0065732714 0 10831200 -0.0065732734 -0.0065732734 -2.5950151e-07 -6.0752579e-07 4.465651e-07 -6.1754383e-07 -0.0065732734 0 10831300 -0.0065732755 -0.0065732755 -2.5851903e-07 -1.786701e-08 -1.3823127e-07 -6.1945881e-07 -0.0065732755 0 10831400 -0.0065732775 -0.0065732775 -2.5730414e-07 -2.1883095e-08 -1.3559675e-07 -6.1443258e-07 -0.0065732775 0 10831500 -0.0065732795 -0.0065732795 -2.5613009e-07 -2.7384045e-08 -1.3142218e-07 -6.0958405e-07 -0.0065732795 0 10831600 -0.0065732814 -0.0065732814 -2.5499492e-07 -3.2718179e-08 -1.2737276e-07 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-1.7312529e-07 -6.8472579e-09 -4.2544432e-07 -0.0065734154 0 10839700 -0.0065734169 -0.0065734169 -2.0127302e-07 -1.7324304e-07 -6.4652863e-09 -4.2411073e-07 -0.0065734169 0 10839800 -0.0065734183 -0.0065734183 -2.0074197e-07 -1.7334608e-07 -6.0936875e-09 -4.2278616e-07 -0.0065734183 0 10839900 -0.0065734198 -0.0065734198 -2.0021246e-07 -1.7343483e-07 -5.732159e-09 -4.2147039e-07 -0.0065734198 0 10840000 -0.0065734212 -0.0065734212 -1.996845e-07 -1.7350975e-07 -5.3804257e-09 -4.2016332e-07 -0.0065734212 0 10840100 -0.0065734227 -0.0065734227 -1.9915808e-07 -1.7357126e-07 -5.0382125e-09 -4.1886478e-07 -0.0065734227 0 10840200 -0.0065734241 -0.0065734241 -1.9863322e-07 -1.7361978e-07 -4.7052524e-09 -4.1757464e-07 -0.0065734241 0 10840300 -0.0065734256 -0.0065734256 -1.9810992e-07 -1.7365572e-07 -4.3812888e-09 -4.1629275e-07 -0.0065734256 0 10840400 -0.006573427 -0.006573427 -1.9758817e-07 -1.7367946e-07 -4.0660665e-09 -4.1501898e-07 -0.006573427 0 10840500 -0.0065734284 -0.0065734284 -1.9706798e-07 -1.7369138e-07 -3.7593503e-09 -4.1375321e-07 -0.0065734284 0 10840600 -0.0065734298 -0.0065734298 -1.9654935e-07 -1.7369186e-07 -3.460893e-09 -4.1249529e-07 -0.0065734298 0 10840700 -0.0065734313 -0.0065734313 -1.9603228e-07 -1.7368125e-07 -3.1704771e-09 -4.112451e-07 -0.0065734313 0 10840800 -0.0065734327 -0.0065734327 -1.9551677e-07 -1.7365988e-07 -2.8878705e-09 -4.1000257e-07 -0.0065734327 0 10840900 -0.0065734341 -0.0065734341 -1.9500284e-07 -1.7362813e-07 -2.6128669e-09 -4.0876754e-07 -0.0065734341 0 10841000 -0.0065734355 -0.0065734355 -1.9449047e-07 -1.7358628e-07 -2.3452332e-09 -4.0753989e-07 -0.0065734355 0 10841045 -0.0065734361 -0.0065734361 -1.9426042e-07 -1.7356427e-07 -2.2271565e-09 -4.0698984e-07 -0.0065734361 0 Loop time of 43.9272 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657326658887 -0.00657343613033 -0.00657343614439 Force two-norm initial, final = 2.13854e-05 3.74953e-06 Force max component initial, final = 1.41619e-05 6.9559e-07 Final line search alpha, max atom move = 1 6.9559e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83056 | 0.83056 | 0.83056 | 0.0 | 1.89 Output | 0.023844 | 0.023844 | 0.023844 | 0.0 | 0.05 Modify | 0.031357 | 0.031357 | 0.031357 | 0.0 | 0.07 Other | | 3.297 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10841045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841045 -0.0065720945 -0.0065720945 0.0017602631 -0.0058764921 0.0053745091 0.0057827723 -0.0065720945 0 10841100 -0.0065721009 -0.0065721009 4.8034501e-07 -0.00024875749 0.00019250192 5.7696612e-05 -0.0065721009 0 10841200 -0.0065721031 -0.0065721031 -1.8400762e-07 7.1096024e-07 -4.3459062e-07 -8.2839246e-07 -0.0065721031 0 10841300 -0.0065721053 -0.0065721053 -1.7947768e-07 1.304799e-06 -1.024568e-06 -8.1866403e-07 -0.0065721053 0 10841400 -0.0065721073 -0.0065721073 -1.7510142e-07 1.2656843e-06 -9.952545e-07 -7.9573408e-07 -0.0065721073 0 10841500 -0.0065721094 -0.0065721094 -1.7103434e-07 1.2259915e-06 -9.6513838e-07 -7.7395613e-07 -0.0065721094 0 10841600 -0.0065721113 -0.0065721113 -1.6725603e-07 1.1874525e-06 -9.3598697e-07 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-2.722228e-07 -0.0065722159 0 10850600 -0.0065722168 -0.0065722168 -1.1790441e-07 -3.3367888e-08 -4.9311607e-08 -2.7103374e-07 -0.0065722168 0 10850700 -0.0065722177 -0.0065722177 -1.1778864e-07 -3.6400101e-08 -4.7101703e-08 -2.6986413e-07 -0.0065722177 0 10850800 -0.0065722186 -0.0065722186 -1.1767103e-07 -3.9353389e-08 -4.4946345e-08 -2.6871335e-07 -0.0065722186 0 10850900 -0.0065722195 -0.0065722195 -1.175516e-07 -4.2229859e-08 -4.2844072e-08 -2.6758086e-07 -0.0065722195 0 10851000 -0.0065722204 -0.0065722204 -1.1743039e-07 -4.5031567e-08 -4.079346e-08 -2.6646613e-07 -0.0065722204 0 10851045 -0.0065722208 -0.0065722208 -1.1737526e-07 -4.6268477e-08 -3.988715e-08 -2.6597015e-07 -0.0065722208 0 Loop time of 43.9361 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657209446077 -0.00657222080567 -0.00657222081457 Force two-norm initial, final = 2.64026e-05 2.98419e-06 Force max component initial, final = 1.55035e-05 5.6559e-07 Final line search alpha, max atom move = 1 5.6559e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.658 | 39.658 | 39.658 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88652 | 0.88652 | 0.88652 | 0.0 | 2.02 Output | 0.0035286 | 0.0035286 | 0.0035286 | 0.0 | 0.01 Modify | 0.027196 | 0.027196 | 0.027196 | 0.0 | 0.06 Other | | 3.361 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10851045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851045 -0.0065706464 -0.0065706464 0.0020530149 -0.0060196499 0.0050336522 0.0071450424 -0.0065706464 0 10851100 -0.0065706539 -0.0065706539 6.1604308e-07 -0.00024890759 0.00017976076 7.0994961e-05 -0.0065706539 0 10851200 -0.0065706567 -0.0065706567 -1.2084503e-07 2.6109082e-06 -1.7001712e-06 -1.2732721e-06 -0.0065706567 0 10851300 -0.0065706594 -0.0065706594 -1.1331185e-07 3.1435071e-06 -2.244719e-06 -1.2387237e-06 -0.0065706594 0 10851400 -0.0065706619 -0.0065706619 -1.0635971e-07 3.0549175e-06 -2.1801327e-06 -1.193864e-06 -0.0065706619 0 10851500 -0.0065706644 -0.0065706644 -9.9974467e-08 2.9673223e-06 -2.1159477e-06 -1.151298e-06 -0.0065706644 0 10851600 -0.0065706668 -0.0065706668 -9.4115846e-08 2.88238e-06 -2.0538869e-06 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-0.0065707568 -0.0065707568 -6.1249397e-08 2.1958796e-07 -1.9056478e-07 -2.1277136e-07 -0.0065707568 0 10860700 -0.0065707574 -0.0065707574 -6.1431726e-08 2.1262314e-07 -1.8583605e-07 -2.1108227e-07 -0.0065707574 0 10860800 -0.006570758 -0.006570758 -6.1608543e-08 2.0582313e-07 -1.8121848e-07 -2.0943028e-07 -0.006570758 0 10860900 -0.0065707586 -0.0065707586 -6.177995e-08 1.9918348e-07 -1.7670908e-07 -2.0781425e-07 -0.0065707586 0 10861000 -0.0065707592 -0.0065707592 -6.1946029e-08 1.926999e-07 -1.7230489e-07 -2.0623309e-07 -0.0065707592 0 10861045 -0.0065707595 -0.0065707595 -6.201905e-08 1.898321e-07 -1.7035659e-07 -2.0553266e-07 -0.0065707595 0 Loop time of 44.0209 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657064641367 -0.0065707594838 -0.00657075948974 Force two-norm initial, final = 2.853e-05 2.43691e-06 Force max component initial, final = 1.8852e-05 4.45775e-07 Final line search alpha, max atom move = 1 4.45775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1799 | 1.1799 | 1.1799 | 0.0 | 2.68 Output | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.01 Modify | 0.031222 | 0.031222 | 0.031222 | 0.0 | 0.07 Other | | 3.231 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10861045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10861045 -0.0065689506 -0.0065689506 0.0024091344 -0.004988104 0.0044576183 0.0077578891 -0.0065689506 0 10861100 -0.0065689575 -0.0065689575 8.1121939e-07 -0.00021563844 0.00014467315 7.3398945e-05 -0.0065689575 0 10861200 -0.0065689606 -0.0065689606 -2.1747188e-08 4.3250837e-06 -2.7743112e-06 -1.6160141e-06 -0.0065689606 0 10861300 -0.0065689636 -0.0065689636 -1.4513899e-08 4.7210329e-06 -3.1992604e-06 -1.5653142e-06 -0.0065689636 0 10861400 -0.0065689664 -0.0065689664 -8.1019363e-09 4.5897471e-06 -3.1075787e-06 -1.5064742e-06 -0.0065689664 0 10861500 -0.0065689691 -0.0065689691 -2.3259152e-09 4.4611169e-06 -3.0174905e-06 -1.4506042e-06 -0.0065689691 0 10861600 -0.0065689717 -0.0065689717 2.8629997e-09 4.3364927e-06 -2.9304304e-06 -1.3974733e-06 -0.0065689717 0 10861700 -0.0065689742 -0.0065689742 7.5097257e-09 4.215743e-06 -2.8462866e-06 -1.3469273e-06 -0.0065689742 0 10861800 -0.0065689766 -0.0065689766 1.1655972e-08 4.0987372e-06 -2.7649477e-06 -1.2988216e-06 -0.0065689766 0 10861900 -0.0065689789 -0.0065689789 1.5340494e-08 3.985349e-06 -2.6863071e-06 -1.2530204e-06 -0.0065689789 0 10862000 -0.006568981 -0.006568981 1.8599277e-08 3.8754569e-06 -2.6102629e-06 -1.2093962e-06 -0.006568981 0 10862100 -0.0065689831 -0.0065689831 2.1465722e-08 3.7689438e-06 -2.5367175e-06 -1.1678291e-06 -0.0065689831 0 10862200 -0.0065689852 -0.0065689852 2.3970857e-08 3.6656965e-06 -2.4655776e-06 -1.1282064e-06 -0.0065689852 0 10862300 -0.0065689871 -0.0065689871 2.6143472e-08 3.5656063e-06 -2.3967536e-06 -1.0904223e-06 -0.0065689871 0 10862400 -0.006568989 -0.006568989 2.8010299e-08 3.4685681e-06 -2.33016e-06 -1.0543772e-06 -0.006568989 0 10862500 -0.0065689907 -0.0065689907 2.9596122e-08 3.3744805e-06 -2.2657145e-06 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5.7864681e-07 -4.0151086e-07 -2.2316942e-07 -0.0065690498 0 10869800 -0.0065690503 -0.0065690503 -1.5868272e-08 5.660224e-07 -3.9327365e-07 -2.2035357e-07 -0.0065690503 0 10869900 -0.0065690507 -0.0065690507 -1.6380543e-08 5.5369716e-07 -3.8523226e-07 -2.1760653e-07 -0.0065690507 0 10870000 -0.0065690512 -0.0065690512 -1.6881495e-08 5.4166283e-07 -3.773812e-07 -2.1492612e-07 -0.0065690512 0 10870100 -0.0065690517 -0.0065690517 -1.7371351e-08 5.2991135e-07 -3.6971517e-07 -2.1231023e-07 -0.0065690517 0 10870200 -0.0065690521 -0.0065690521 -1.7850295e-08 5.1843497e-07 -3.62229e-07 -2.0975685e-07 -0.0065690521 0 10870300 -0.0065690526 -0.0065690526 -1.8318551e-08 5.0722612e-07 -3.5491773e-07 -2.0726405e-07 -0.0065690526 0 10870400 -0.006569053 -0.006569053 -1.8776321e-08 4.9627748e-07 -3.4777651e-07 -2.0482993e-07 -0.006569053 0 10870500 -0.0065690535 -0.0065690535 -1.9223791e-08 4.8558197e-07 -3.4080064e-07 -2.024527e-07 -0.0065690535 0 10870600 -0.0065690539 -0.0065690539 -1.9661182e-08 4.7513268e-07 -3.3398559e-07 -2.0013063e-07 -0.0065690539 0 10870700 -0.0065690544 -0.0065690544 -2.0088691e-08 4.6492295e-07 -3.2732697e-07 -1.9786205e-07 -0.0065690544 0 10870800 -0.0065690548 -0.0065690548 -2.0506506e-08 4.5494631e-07 -3.2082049e-07 -1.9564534e-07 -0.0065690548 0 10870900 -0.0065690552 -0.0065690552 -2.0914834e-08 4.4519645e-07 -3.1446203e-07 -1.9347893e-07 -0.0065690552 0 10871000 -0.0065690557 -0.0065690557 -2.1313863e-08 4.356673e-07 -3.0824755e-07 -1.9136135e-07 -0.0065690557 0 10871045 -0.0065690559 -0.0065690559 -2.1490448e-08 4.3144961e-07 -3.0549697e-07 -1.9042398e-07 -0.0065690559 0 Loop time of 43.8832 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656895058753 -0.00656905585358 -0.00656905585789 Force two-norm initial, final = 2.76417e-05 2.07591e-06 Force max component initial, final = 2.04714e-05 3.74937e-07 Final line search alpha, max atom move = 1 3.74937e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.76 | 39.76 | 39.76 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91839 | 0.91839 | 0.91839 | 0.0 | 2.09 Output | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.05 Modify | 0.027208 | 0.027208 | 0.027208 | 0.0 | 0.06 Other | | 3.154 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10871045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871045 -0.0065671784 -0.0065671784 0.0025578567 -0.0037898419 0.0037246813 0.0077387307 -0.0065671784 0 10871100 -0.0065671841 -0.0065671841 9.6877979e-07 -0.00017444681 0.00010649147 7.0861674e-05 -0.0065671841 0 10871200 -0.006567187 -0.006567187 9.317455e-08 5.20124e-06 -3.2490092e-06 -1.6727071e-06 -0.006567187 0 10871300 -0.0065671897 -0.0065671897 9.704634e-08 5.4668793e-06 -3.553246e-06 -1.6224943e-06 -0.0065671897 0 10871400 -0.0065671923 -0.0065671923 1.0016005e-07 5.3173554e-06 -3.4533324e-06 -1.5635428e-06 -0.0065671923 0 10871500 -0.0065671947 -0.0065671947 1.0278396e-07 5.1714077e-06 -3.355588e-06 -1.5074679e-06 -0.0065671947 0 10871600 -0.0065671971 -0.0065671971 1.0495987e-07 5.0300488e-06 -3.2611166e-06 -1.4540526e-06 -0.0065671971 0 10871700 -0.0065671994 -0.0065671994 1.0672584e-07 4.8931238e-06 -3.1697966e-06 -1.4031497e-06 -0.0065671994 0 10871800 -0.0065672015 -0.0065672015 1.0811705e-07 4.7604804e-06 -3.081508e-06 -1.3546212e-06 -0.0065672015 0 10871900 -0.0065672036 -0.0065672036 1.0916606e-07 4.6319719e-06 -2.9961363e-06 -1.3083375e-06 -0.0065672036 0 10872000 -0.0065672056 -0.0065672056 1.09903e-07 4.5074572e-06 -2.9135715e-06 -1.2641767e-06 -0.0065672056 0 10872100 -0.0065672075 -0.0065672075 1.1035572e-07 4.3868002e-06 -2.8337087e-06 -1.2220243e-06 -0.0065672075 0 10872200 -0.0065672093 -0.0065672093 1.1054999e-07 4.2698697e-06 -2.756447e-06 -1.1817727e-06 -0.0065672093 0 10872300 -0.0065672111 -0.0065672111 1.1050962e-07 4.1565396e-06 -2.6816901e-06 -1.1433206e-06 -0.0065672111 0 10872400 -0.0065672128 -0.0065672128 1.102566e-07 4.046688e-06 -2.6093457e-06 -1.1065726e-06 -0.0065672128 0 10872500 -0.0065672144 -0.0065672144 1.0981124e-07 3.9401978e-06 -2.5393251e-06 -1.0714391e-06 -0.0065672144 0 10872600 -0.006567216 -0.006567216 1.0919229e-07 3.836956e-06 -2.4715434e-06 -1.0378357e-06 -0.006567216 0 10872700 -0.0065672175 -0.0065672175 1.0841708e-07 3.7368536e-06 -2.4059194e-06 -1.005683e-06 -0.0065672175 0 10872800 -0.006567219 -0.006567219 1.0750157e-07 3.6397856e-06 -2.3423748e-06 -9.7490611e-07 -0.006567219 0 10872900 -0.0065672204 -0.0065672204 1.0646046e-07 3.5456508e-06 -2.2808349e-06 -9.4543453e-07 -0.0065672204 0 10873000 -0.0065672217 -0.0065672217 1.0530735e-07 3.4543515e-06 -2.2212277e-06 -9.172018e-07 -0.0065672217 0 10873100 -0.0065672231 -0.0065672231 1.040547e-07 3.3657937e-06 -2.1634843e-06 -8.9014532e-07 -0.0065672231 0 10873200 -0.0065672243 -0.0065672243 1.0271404e-07 3.2798866e-06 -2.1075385e-06 -8.6420601e-07 -0.0065672243 0 10873300 -0.0065672256 -0.0065672256 1.0129594e-07 3.1965426e-06 -2.0533266e-06 -8.3932815e-07 -0.0065672256 0 10873400 -0.0065672268 -0.0065672268 9.9810114e-08 3.1156773e-06 -2.0007877e-06 -8.154592e-07 -0.0065672268 0 10873500 -0.0065672279 -0.0065672279 9.8265512e-08 3.0372092e-06 -1.9498631e-06 -7.9254955e-07 -0.0065672279 0 10873600 -0.006567229 -0.006567229 9.6670344e-08 2.9610598e-06 -1.9004964e-06 -7.7055237e-07 -0.006567229 0 10873700 -0.0065672301 -0.0065672301 9.5032114e-08 2.8871533e-06 -1.8526335e-06 -7.4942343e-07 -0.0065672301 0 10873800 -0.0065672312 -0.0065672312 9.3357729e-08 2.8154164e-06 -1.8062223e-06 -7.2912095e-07 -0.0065672312 0 10873900 -0.0065672322 -0.0065672322 9.16535e-08 2.7457787e-06 -1.7612127e-06 -7.0960543e-07 -0.0065672322 0 10874000 -0.0065672332 -0.0065672332 8.9925195e-08 2.6781719e-06 -1.7175567e-06 -6.9083958e-07 -0.0065672332 0 10874100 -0.0065672341 -0.0065672341 8.8178097e-08 2.6125303e-06 -1.6752079e-06 -6.7278809e-07 -0.0065672341 0 10874200 -0.0065672351 -0.0065672351 8.6417011e-08 2.5487905e-06 -1.6341219e-06 -6.5541758e-07 -0.0065672351 0 10874300 -0.006567236 -0.006567236 8.4646317e-08 2.4868911e-06 -1.5942557e-06 -6.3869647e-07 -0.006567236 0 10874400 -0.0065672369 -0.0065672369 8.287002e-08 2.4267731e-06 -1.5555682e-06 -6.2259485e-07 -0.0065672369 0 10874500 -0.0065672378 -0.0065672378 8.1091728e-08 2.3683793e-06 -1.5180197e-06 -6.0708443e-07 -0.0065672378 0 10874600 -0.0065672386 -0.0065672386 7.9314725e-08 2.3116546e-06 -1.481572e-06 -5.9213841e-07 -0.0065672386 0 10874700 -0.0065672394 -0.0065672394 7.7542006e-08 2.2565457e-06 -1.4461883e-06 -5.7773137e-07 -0.0065672394 0 10874800 -0.0065672402 -0.0065672402 7.5776244e-08 2.2030012e-06 -1.4118333e-06 -5.6383923e-07 -0.0065672402 0 10874900 -0.006567241 -0.006567241 7.4019855e-08 2.1509715e-06 -1.3784728e-06 -5.5043921e-07 -0.006567241 0 10875000 -0.0065672418 -0.0065672418 7.2275021e-08 2.1004086e-06 -1.3460739e-06 -5.3750961e-07 -0.0065672418 0 10875100 -0.0065672425 -0.0065672425 7.0543691e-08 2.0512661e-06 -1.3146051e-06 -5.2502993e-07 -0.0065672425 0 10875200 -0.0065672433 -0.0065672433 6.8827603e-08 2.0034994e-06 -1.2840359e-06 -5.1298068e-07 -0.0065672433 0 10875300 -0.006567244 -0.006567244 6.7128313e-08 1.9570651e-06 -1.2543368e-06 -5.0134334e-07 -0.006567244 0 10875400 -0.0065672447 -0.0065672447 6.5447191e-08 1.9119215e-06 -1.2254795e-06 -4.9010035e-07 -0.0065672447 0 10875500 -0.0065672454 -0.0065672454 6.3785436e-08 1.8680281e-06 -1.1974368e-06 -4.7923504e-07 -0.0065672454 0 10875600 -0.0065672461 -0.0065672461 6.2144122e-08 1.8253461e-06 -1.1701823e-06 -4.687315e-07 -0.0065672461 0 10875700 -0.0065672467 -0.0065672467 6.0524158e-08 1.7838378e-06 -1.1436906e-06 -4.5857469e-07 -0.0065672467 0 10875800 -0.0065672474 -0.0065672474 5.8926349e-08 1.7434666e-06 -1.1179372e-06 -4.4875026e-07 -0.0065672474 0 10875900 -0.006567248 -0.006567248 5.7351373e-08 1.7041973e-06 -1.0928986e-06 -4.3924457e-07 -0.006567248 0 10876000 -0.0065672486 -0.0065672486 5.5799805e-08 1.665996e-06 -1.068552e-06 -4.3004464e-07 -0.0065672486 0 10876100 -0.0065672492 -0.0065672492 5.4272124e-08 1.6288298e-06 -1.0448753e-06 -4.211381e-07 -0.0065672492 0 10876200 -0.0065672498 -0.0065672498 5.2768702e-08 1.5926667e-06 -1.0218474e-06 -4.1251321e-07 -0.0065672498 0 10876300 -0.0065672504 -0.0065672504 5.128986e-08 1.5574761e-06 -9.9944781e-07 -4.0415876e-07 -0.0065672504 0 10876400 -0.006567251 -0.006567251 4.9835841e-08 1.5232283e-06 -9.7765677e-07 -3.9606404e-07 -0.006567251 0 10876500 -0.0065672516 -0.0065672516 4.8406788e-08 1.4898945e-06 -9.5645524e-07 -3.882189e-07 -0.0065672516 0 10876600 -0.0065672521 -0.0065672521 4.7002822e-08 1.4574469e-06 -9.3582479e-07 -3.8061361e-07 -0.0065672521 0 10876700 -0.0065672527 -0.0065672527 4.5623979e-08 1.4258586e-06 -9.1574767e-07 -3.7323895e-07 -0.0065672527 0 10876800 -0.0065672532 -0.0065672532 4.4270262e-08 1.3951035e-06 -8.9620671e-07 -3.6608604e-07 -0.0065672532 0 10876900 -0.0065672538 -0.0065672538 4.2941625e-08 1.3651567e-06 -8.7718532e-07 -3.5914648e-07 -0.0065672538 0 10877000 -0.0065672543 -0.0065672543 4.1637973e-08 1.3359936e-06 -8.5866752e-07 -3.5241221e-07 -0.0065672543 0 10877100 -0.0065672548 -0.0065672548 4.0359186e-08 1.3075909e-06 -8.4063784e-07 -3.4587553e-07 -0.0065672548 0 10877200 -0.0065672553 -0.0065672553 3.9105088e-08 1.2799257e-06 -8.2308134e-07 -3.3952912e-07 -0.0065672553 0 10877300 -0.0065672558 -0.0065672558 3.7875506e-08 1.252976e-06 -8.0598357e-07 -3.3336594e-07 -0.0065672558 0 10877400 -0.0065672563 -0.0065672563 3.6670205e-08 1.2267205e-06 -7.8933061e-07 -3.2737929e-07 -0.0065672563 0 10877500 -0.0065672568 -0.0065672568 3.5488964e-08 1.2011386e-06 -7.7310896e-07 -3.2156274e-07 -0.0065672568 0 10877600 -0.0065672573 -0.0065672573 3.4331498e-08 1.1762103e-06 -7.5730561e-07 -3.1591017e-07 -0.0065672573 0 10877700 -0.0065672578 -0.0065672578 3.3197538e-08 1.1519163e-06 -7.4190795e-07 -3.1041569e-07 -0.0065672578 0 10877800 -0.0065672583 -0.0065672583 3.2086789e-08 1.1282379e-06 -7.2690382e-07 -3.0507368e-07 -0.0065672583 0 10877900 -0.0065672587 -0.0065672587 3.0998931e-08 1.105157e-06 -7.1228145e-07 -2.9987877e-07 -0.0065672587 0 10878000 -0.0065672592 -0.0065672592 2.9933642e-08 1.0826562e-06 -6.9802945e-07 -2.9482578e-07 -0.0065672592 0 10878100 -0.0065672597 -0.0065672597 2.8890582e-08 1.0607184e-06 -6.8413683e-07 -2.8990978e-07 -0.0065672597 0 10878200 -0.0065672601 -0.0065672601 2.7869422e-08 1.0393273e-06 -6.7059294e-07 -2.8512605e-07 -0.0065672601 0 10878300 -0.0065672605 -0.0065672605 2.6869795e-08 1.0184669e-06 -6.5738748e-07 -2.8047003e-07 -0.0065672605 0 10878400 -0.006567261 -0.006567261 2.5891358e-08 9.9812195e-07 -6.445105e-07 -2.7593737e-07 -0.006567261 0 10878500 -0.0065672614 -0.0065672614 2.4933733e-08 9.7827749e-07 -6.3195238e-07 -2.7152391e-07 -0.0065672614 0 10878600 -0.0065672618 -0.0065672618 2.3996561e-08 9.5891909e-07 -6.1970378e-07 -2.6722563e-07 -0.0065672618 0 10878700 -0.0065672623 -0.0065672623 2.3079479e-08 9.4003282e-07 -6.0775569e-07 -2.630387e-07 -0.0065672623 0 10878800 -0.0065672627 -0.0065672627 2.2182106e-08 9.2160513e-07 -5.9609939e-07 -2.5895942e-07 -0.0065672627 0 10878900 -0.0065672631 -0.0065672631 2.1304089e-08 9.0362292e-07 -5.8472642e-07 -2.5498423e-07 -0.0065672631 0 10879000 -0.0065672635 -0.0065672635 2.0445032e-08 8.860735e-07 -5.7362864e-07 -2.5110976e-07 -0.0065672635 0 10879100 -0.0065672639 -0.0065672639 1.9604588e-08 8.6894458e-07 -5.6279809e-07 -2.4733272e-07 -0.0065672639 0 10879200 -0.0065672643 -0.0065672643 1.8782379e-08 8.5222426e-07 -5.5222716e-07 -2.4364997e-07 -0.0065672643 0 10879300 -0.0065672647 -0.0065672647 1.7978039e-08 8.35901e-07 -5.4190841e-07 -2.4005847e-07 -0.0065672647 0 10879400 -0.0065672651 -0.0065672651 1.7191202e-08 8.1996361e-07 -5.3183466e-07 -2.3655535e-07 -0.0065672651 0 10879500 -0.0065672655 -0.0065672655 1.6421508e-08 8.0440128e-07 -5.2199897e-07 -2.3313779e-07 -0.0065672655 0 10879600 -0.0065672659 -0.0065672659 1.5668595e-08 7.8920349e-07 -5.123946e-07 -2.2980311e-07 -0.0065672659 0 10879700 -0.0065672663 -0.0065672663 1.4932113e-08 7.743601e-07 -5.0301505e-07 -2.2654871e-07 -0.0065672663 0 10879800 -0.0065672667 -0.0065672667 1.4211713e-08 7.5986123e-07 -4.9385398e-07 -2.233721e-07 -0.0065672667 0 10879900 -0.006567267 -0.006567267 1.3507038e-08 7.4569733e-07 -4.849053e-07 -2.2027092e-07 -0.006567267 0 10880000 -0.0065672674 -0.0065672674 1.2817767e-08 7.3185916e-07 -4.7616306e-07 -2.172428e-07 -0.0065672674 0 10880100 -0.0065672678 -0.0065672678 1.2143548e-08 7.1833774e-07 -4.6762153e-07 -2.1428556e-07 -0.0065672678 0 10880200 -0.0065672681 -0.0065672681 1.148404e-08 7.0512435e-07 -4.5927517e-07 -2.1139706e-07 -0.0065672681 0 10880300 -0.0065672685 -0.0065672685 1.0838935e-08 6.9221056e-07 -4.5111855e-07 -2.085752e-07 -0.0065672685 0 10880400 -0.0065672689 -0.0065672689 1.0207905e-08 6.7958821e-07 -4.4314649e-07 -2.05818e-07 -0.0065672689 0 10880500 -0.0065672692 -0.0065672692 9.5906292e-09 6.6724935e-07 -4.353539e-07 -2.0312356e-07 -0.0065672692 0 10880600 -0.0065672696 -0.0065672696 8.9868059e-09 6.5518631e-07 -4.2773588e-07 -2.0049001e-07 -0.0065672696 0 10880700 -0.0065672699 -0.0065672699 8.3961178e-09 6.4339161e-07 -4.2028769e-07 -1.9791557e-07 -0.0065672699 0 10880800 -0.0065672703 -0.0065672703 7.8182689e-09 6.3185804e-07 -4.1300472e-07 -1.9539852e-07 -0.0065672703 0 10880900 -0.0065672706 -0.0065672706 7.252979e-09 6.2057859e-07 -4.0588247e-07 -1.9293718e-07 -0.0065672706 0 10881000 -0.006567271 -0.006567271 6.6999327e-09 6.0954643e-07 -3.9891666e-07 -1.9052997e-07 -0.006567271 0 10881045 -0.0065672711 -0.0065672711 6.4549924e-09 6.0466088e-07 -3.9583194e-07 -1.8946397e-07 -0.0065672711 0 Loop time of 44.0725 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656717842354 -0.00656727111415 -0.00656727111756 Force two-norm initial, final = 2.53826e-05 1.84499e-06 Force max component initial, final = 2.04237e-05 3.01932e-07 Final line search alpha, max atom move = 1 3.01932e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.848 | 39.848 | 39.848 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92497 | 0.92497 | 0.92497 | 0.0 | 2.10 Output | 0.023881 | 0.023881 | 0.023881 | 0.0 | 0.05 Modify | 0.051546 | 0.051546 | 0.051546 | 0.0 | 0.12 Other | | 3.224 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10881045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10881045 -0.0065657527 -0.0065657527 0.0020880717 -0.0028393129 0.0028023517 0.0063011762 -0.0065657527 0 10881100 -0.0065657564 -0.0065657564 8.8382146e-07 -0.00013130453 7.6697107e-05 5.7258892e-05 -0.0065657564 0 10881200 -0.0065657584 -0.0065657584 1.7959954e-07 4.9352821e-06 -2.9952977e-06 -1.4011858e-06 -0.0065657584 0 10881300 -0.0065657604 -0.0065657604 1.7917551e-07 5.1079857e-06 -3.2085222e-06 -1.361937e-06 -0.0065657604 0 10881400 -0.0065657623 -0.0065657623 1.7824413e-07 4.9714453e-06 -3.1209563e-06 -1.3157566e-06 -0.0065657623 0 10881500 -0.006565764 -0.006565764 1.7707771e-07 4.8383357e-06 -3.0353833e-06 -1.2717193e-06 -0.006565764 0 10881600 -0.0065657658 -0.0065657658 1.7570155e-07 4.7093875e-06 -2.9526195e-06 -1.2296634e-06 -0.0065657658 0 10881700 -0.0065657674 -0.0065657674 1.7413819e-07 4.5844603e-06 -2.8725627e-06 -1.189483e-06 -0.0065657674 0 10881800 -0.006565769 -0.006565769 1.7240834e-07 4.4634164e-06 -2.7951125e-06 -1.1510789e-06 -0.006565769 0 10881900 -0.0065657705 -0.0065657705 1.7053107e-07 4.3461234e-06 -2.7201725e-06 -1.1143577e-06 -0.0065657705 0 10882000 -0.006565772 -0.006565772 1.685239e-07 4.2324536e-06 -2.6476506e-06 -1.0792313e-06 -0.006565772 0 10882100 -0.0065657734 -0.0065657734 1.664029e-07 4.122284e-06 -2.5774583e-06 -1.045617e-06 -0.0065657734 0 10882200 -0.0065657748 -0.0065657748 1.6418284e-07 4.015496e-06 -2.5095106e-06 -1.0134369e-06 -0.0065657748 0 10882300 -0.0065657761 -0.0065657761 1.6187725e-07 3.9119754e-06 -2.4437262e-06 -9.8261748e-07 -0.0065657761 0 10882400 -0.0065657773 -0.0065657773 1.5949855e-07 3.8116122e-06 -2.380027e-06 -9.5308955e-07 -0.0065657773 0 10882500 -0.0065657785 -0.0065657785 1.5705806e-07 3.7143003e-06 -2.3183382e-06 -9.2478794e-07 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-0.0065658133 4.6024642e-08 1.0884871e-06 -6.7889151e-07 -2.715217e-07 -0.0065658133 0 10888100 -0.0065658136 -0.0065658136 4.4883981e-08 1.0680755e-06 -6.6630799e-07 -2.6711562e-07 -0.0065658136 0 10888200 -0.006565814 -0.006565814 4.3768917e-08 1.048163e-06 -6.5403373e-07 -2.6282255e-07 -0.006565814 0 10888300 -0.0065658144 -0.0065658144 4.267888e-08 1.0287351e-06 -6.420597e-07 -2.586388e-07 -0.0065658144 0 10888400 -0.0065658147 -0.0065658147 4.1613331e-08 1.0097779e-06 -6.3037713e-07 -2.5456081e-07 -0.0065658147 0 10888500 -0.0065658151 -0.0065658151 4.0571728e-08 9.9127785e-07 -6.1897754e-07 -2.5058512e-07 -0.0065658151 0 10888600 -0.0065658154 -0.0065658154 3.9553512e-08 9.7322177e-07 -6.0785276e-07 -2.4670847e-07 -0.0065658154 0 10888700 -0.0065658157 -0.0065658157 3.8558174e-08 9.5559702e-07 -5.9699484e-07 -2.4292766e-07 -0.0065658157 0 10888800 -0.0065658161 -0.0065658161 3.7585181e-08 9.3839131e-07 -5.8639609e-07 -2.3923968e-07 -0.0065658161 0 10888900 -0.0065658164 -0.0065658164 3.6634031e-08 9.2159274e-07 -5.7604909e-07 -2.3564156e-07 -0.0065658164 0 10889000 -0.0065658167 -0.0065658167 3.570421e-08 9.0518976e-07 -5.6594663e-07 -2.321305e-07 -0.0065658167 0 10889100 -0.0065658171 -0.0065658171 3.4795218e-08 8.8917121e-07 -5.5608176e-07 -2.2870379e-07 -0.0065658171 0 10889200 -0.0065658174 -0.0065658174 3.3906576e-08 8.7352625e-07 -5.4644772e-07 -2.253588e-07 -0.0065658174 0 10889300 -0.0065658177 -0.0065658177 3.3037802e-08 8.5824441e-07 -5.3703798e-07 -2.2209302e-07 -0.0065658177 0 10889400 -0.006565818 -0.006565818 3.2188428e-08 8.4331552e-07 -5.278462e-07 -2.1890403e-07 -0.006565818 0 10889500 -0.0065658183 -0.0065658183 3.1357985e-08 8.2872974e-07 -5.1886628e-07 -2.157895e-07 -0.0065658183 0 10889600 -0.0065658186 -0.0065658186 3.0546034e-08 8.1447753e-07 -5.1009226e-07 -2.1274717e-07 -0.0065658186 0 10889700 -0.006565819 -0.006565819 2.9752112e-08 8.0054964e-07 -5.0151842e-07 -2.0977489e-07 -0.006565819 0 10889800 -0.0065658193 -0.0065658193 2.8975805e-08 7.8693711e-07 -4.9313916e-07 -2.0687054e-07 -0.0065658193 0 10889900 -0.0065658196 -0.0065658196 2.8216675e-08 7.7363126e-07 -4.849491e-07 -2.0403214e-07 -0.0065658196 0 10890000 -0.0065658199 -0.0065658199 2.7474321e-08 7.6062368e-07 -4.7694301e-07 -2.012577e-07 -0.0065658199 0 10890100 -0.0065658202 -0.0065658202 2.6748327e-08 7.4790618e-07 -4.6911582e-07 -1.9854538e-07 -0.0065658202 0 10890200 -0.0065658204 -0.0065658204 2.6038294e-08 7.3547086e-07 -4.6146261e-07 -1.9589337e-07 -0.0065658204 0 10890300 -0.0065658207 -0.0065658207 2.5343829e-08 7.2331006e-07 -4.5397866e-07 -1.9329991e-07 -0.0065658207 0 10890400 -0.006565821 -0.006565821 2.4664569e-08 7.1141635e-07 -4.4665933e-07 -1.9076331e-07 -0.006565821 0 10890500 -0.0065658213 -0.0065658213 2.4000124e-08 6.9978248e-07 -4.3950014e-07 -1.8828196e-07 -0.0065658213 0 10890600 -0.0065658216 -0.0065658216 2.3350144e-08 6.884015e-07 -4.3249679e-07 -1.8585428e-07 -0.0065658216 0 10890700 -0.0065658219 -0.0065658219 2.2714257e-08 6.772666e-07 -4.2564507e-07 -1.8347876e-07 -0.0065658219 0 10890800 -0.0065658222 -0.0065658222 2.2092138e-08 6.6637121e-07 -4.1894089e-07 -1.8115391e-07 -0.0065658222 0 10890900 -0.0065658224 -0.0065658224 2.1483439e-08 6.5570896e-07 -4.123803e-07 -1.7887834e-07 -0.0065658224 0 10891000 -0.0065658227 -0.0065658227 2.0887838e-08 6.4527365e-07 -4.0595948e-07 -1.7665066e-07 -0.0065658227 0 10891045 -0.0065658228 -0.0065658228 2.0623993e-08 6.4065019e-07 -4.0311473e-07 -1.7566348e-07 -0.0065658228 0 Loop time of 44.0633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656575267138 -0.00656582282554 -0.00656582282826 Force two-norm initial, final = 2.02344e-05 1.64885e-06 Force max component initial, final = 1.66324e-05 2.58464e-07 Final line search alpha, max atom move = 1 2.58464e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.588 | 39.588 | 39.588 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1201 | 1.1201 | 1.1201 | 0.0 | 2.54 Output | 0.044374 | 0.044374 | 0.044374 | 0.0 | 0.10 Modify | 0.047433 | 0.047433 | 0.047433 | 0.0 | 0.11 Other | | 3.264 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10891045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891045 -0.0065647934 -0.0065647934 0.0014277397 -0.0018421086 0.0018227094 0.0043026182 -0.0065647934 0 10891100 -0.0065647952 -0.0065647952 6.7178477e-07 -8.5343162e-05 4.8369915e-05 3.8988601e-05 -0.0065647952 0 10891200 -0.0065647963 -0.0065647963 1.9661128e-07 3.7689149e-06 -2.2354095e-06 -9.4367154e-07 -0.0065647963 0 10891300 -0.0065647974 -0.0065647974 1.9352002e-07 3.8690247e-06 -2.3677966e-06 -9.2066796e-07 -0.0065647974 0 10891400 -0.0065647985 -0.0065647985 1.9019403e-07 3.7692247e-06 -2.306001e-06 -8.9264169e-07 -0.0065647985 0 10891500 -0.0065647995 -0.0065647995 1.8684438e-07 3.6719421e-06 -2.2455915e-06 -8.658175e-07 -0.0065647995 0 10891600 -0.0065648004 -0.0065648004 1.8348038e-07 3.5776414e-06 -2.187097e-06 -8.4010331e-07 -0.0065648004 0 10891700 -0.0065648014 -0.0065648014 1.8010986e-07 3.4862239e-06 -2.1304508e-06 -8.154436e-07 -0.0065648014 0 10891800 -0.0065648023 -0.0065648023 1.7673991e-07 3.3975928e-06 -2.075587e-06 -7.917861e-07 -0.0065648023 0 10891900 -0.0065648032 -0.0065648032 1.7337691e-07 3.3116549e-06 -2.0224427e-06 -7.6908152e-07 -0.0065648032 0 10892000 -0.006564804 -0.006564804 1.7002662e-07 3.2283201e-06 -1.970957e-06 -7.4728328e-07 -0.006564804 0 10892100 -0.0065648049 -0.0065648049 1.6669423e-07 3.1475019e-06 -1.9210717e-06 -7.2634746e-07 -0.0065648049 0 10892200 -0.0065648056 -0.0065648056 1.6338435e-07 3.0691163e-06 -1.8727308e-06 -7.0623251e-07 -0.0065648056 0 10892300 -0.0065648064 -0.0065648064 1.6010111e-07 2.9930829e-06 -1.8258804e-06 -6.8689923e-07 -0.0065648064 0 10892400 -0.0065648072 -0.0065648072 1.5684821e-07 2.9193238e-06 -1.7804686e-06 -6.6831053e-07 -0.0065648072 0 10892500 -0.0065648079 -0.0065648079 1.536289e-07 2.8477638e-06 -1.7364458e-06 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-0.0065648349 0 10899800 -0.0065648351 -0.0065648351 2.9761875e-08 6.605714e-07 -4.0542171e-07 -1.6586406e-07 -0.0065648351 0 10899900 -0.0065648354 -0.0065648354 2.9107175e-08 6.5029391e-07 -3.9921548e-07 -1.6375691e-07 -0.0065648354 0 10900000 -0.0065648356 -0.0065648356 2.8466887e-08 6.4023883e-07 -3.9314363e-07 -1.6169454e-07 -0.0065648356 0 10900100 -0.0065648358 -0.0065648358 2.7840646e-08 6.3040017e-07 -3.8720253e-07 -1.596757e-07 -0.0065648358 0 10900200 -0.006564836 -0.006564836 2.7228087e-08 6.207721e-07 -3.8138866e-07 -1.5769918e-07 -0.006564836 0 10900300 -0.0065648362 -0.0065648362 2.662886e-08 6.1134901e-07 -3.756986e-07 -1.5576382e-07 -0.0065648362 0 10900400 -0.0065648365 -0.0065648365 2.6042633e-08 6.0212542e-07 -3.7012905e-07 -1.5386847e-07 -0.0065648365 0 10900500 -0.0065648367 -0.0065648367 2.5469069e-08 5.9309603e-07 -3.6467678e-07 -1.5201204e-07 -0.0065648367 0 10900600 -0.0065648369 -0.0065648369 2.4907843e-08 5.8425571e-07 -3.5933869e-07 -1.5019349e-07 -0.0065648369 0 10900700 -0.0065648371 -0.0065648371 2.4358648e-08 5.7559947e-07 -3.5411176e-07 -1.4841177e-07 -0.0065648371 0 10900800 -0.0065648373 -0.0065648373 2.3821175e-08 5.6712246e-07 -3.4899304e-07 -1.4666589e-07 -0.0065648373 0 10900900 -0.0065648375 -0.0065648375 2.3295132e-08 5.5881999e-07 -3.439797e-07 -1.449549e-07 -0.0065648375 0 10901000 -0.0065648377 -0.0065648377 2.278021e-08 5.5068749e-07 -3.3906898e-07 -1.4327788e-07 -0.0065648377 0 10901045 -0.0065648378 -0.0065648378 2.2552061e-08 5.4708215e-07 -3.3689193e-07 -1.4253404e-07 -0.0065648378 0 Loop time of 44.0555 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656479337786 -0.00656483781538 -0.00656483781743 Force two-norm initial, final = 1.37084e-05 1.43171e-06 Force max component initial, final = 1.13585e-05 2.16588e-07 Final line search alpha, max atom move = 1 2.16588e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.606 | 39.606 | 39.606 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.105 | 1.105 | 1.105 | 0.0 | 2.51 Output | 0.0035176 | 0.0035176 | 0.0035176 | 0.0 | 0.01 Modify | 0.031358 | 0.031358 | 0.031358 | 0.0 | 0.07 Other | | 3.31 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10901045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10901045 -0.0065641383 -0.0065641383 0.00099962422 -0.00041049924 0.00083006454 0.0025793074 -0.0065641383 0 10901100 -0.0065641389 -0.0065641389 4.8961531e-07 -3.1440086e-05 1.0646533e-05 2.2262399e-05 -0.0065641389 0 10901200 -0.0065641393 -0.0065641393 1.3685881e-07 2.1757184e-06 -1.2893684e-06 -4.7577357e-07 -0.0065641393 0 10901300 -0.0065641398 -0.0065641398 1.3388217e-07 2.1892845e-06 -1.3173962e-06 -4.702418e-07 -0.0065641398 0 10901400 -0.0065641402 -0.0065641402 1.3089125e-07 2.1371756e-06 -1.2859661e-06 -4.5853569e-07 -0.0065641402 0 10901500 -0.0065641407 -0.0065641407 1.279576e-07 2.086418e-06 -1.2552901e-06 -4.472551e-07 -0.0065641407 0 10901600 -0.0065641411 -0.0065641411 1.2508154e-07 2.0371444e-06 -1.2255265e-06 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-1.0387624e-07 -0.006564162 0 10910700 -0.0065641621 -0.0065641621 1.7111934e-08 3.9546063e-07 -2.4129633e-07 -1.028285e-07 -0.0065641621 0 10910800 -0.0065641623 -0.0065641623 1.6762686e-08 3.9030777e-07 -2.3822012e-07 -1.0179959e-07 -0.0065641623 0 10910900 -0.0065641624 -0.0065641624 1.6420365e-08 3.8525195e-07 -2.3520178e-07 -1.0078908e-07 -0.0065641624 0 10911000 -0.0065641626 -0.0065641626 1.6084811e-08 3.8029077e-07 -2.3223988e-07 -9.9796462e-08 -0.0065641626 0 10911045 -0.0065641626 -0.0065641626 1.5935982e-08 3.7808851e-07 -2.3092505e-07 -9.9355512e-08 -0.0065641626 0 Loop time of 43.8678 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656413829157 -0.00656416263404 -0.0065641626355 Force two-norm initial, final = 7.56862e-06 1.20942e-06 Force max component initial, final = 6.80975e-06 1.87045e-07 Final line search alpha, max atom move = 1 1.87045e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.1 | 39.1 | 39.1 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95641 | 0.95641 | 0.95641 | 0.0 | 2.18 Output | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.09 Modify | 0.047434 | 0.047434 | 0.047434 | 0.0 | 0.11 Other | | 3.724 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10911045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10911045 -0.0065642904 -0.0065642904 -0.00017214909 0.00011528528 -0.00015187987 -0.00047985268 -0.0065642904 0 10911100 -0.0065642905 -0.0065642905 -6.73054e-08 7.1650384e-06 -2.9086753e-06 -4.4582792e-06 -0.0065642905 0 10911200 -0.0065642906 -0.0065642906 -8.3176215e-09 1.0046686e-07 -7.1922639e-08 -5.349709e-08 -0.0065642906 0 10911300 -0.0065642908 -0.0065642908 -8.0217312e-09 8.861715e-08 -6.0176385e-08 -5.2505958e-08 -0.0065642908 0 10911400 -0.0065642909 -0.0065642909 -7.7219085e-09 9.1188983e-08 -6.1648449e-08 -5.270626e-08 -0.0065642909 0 10911500 -0.006564291 -0.006564291 -7.4347153e-09 9.3668876e-08 -6.3084782e-08 -5.2888239e-08 -0.006564291 0 10911600 -0.0065642912 -0.0065642912 -7.1597626e-09 9.6021878e-08 -6.4446754e-08 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-0.0065643012 -0.0065643012 -2.9449535e-09 9.8760336e-08 -6.4516939e-08 -4.3078258e-08 -0.0065643012 0 10920700 -0.0065643013 -0.0065643013 -2.9727597e-09 9.810644e-08 -6.4119437e-08 -4.2905282e-08 -0.0065643013 0 10920800 -0.0065643014 -0.0065643014 -3.000801e-09 9.7452439e-08 -6.3721995e-08 -4.2732847e-08 -0.0065643014 0 10920900 -0.0065643015 -0.0065643015 -3.0290455e-09 9.6798501e-08 -6.3324639e-08 -4.2560999e-08 -0.0065643015 0 10921000 -0.0065643016 -0.0065643016 -3.0574846e-09 9.6144761e-08 -6.2927489e-08 -4.2389726e-08 -0.0065643016 0 10921045 -0.0065643017 -0.0065643017 -3.070336e-09 9.5850676e-08 -6.2748861e-08 -4.2312824e-08 -0.0065643017 0 Loop time of 43.7905 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656429041948 -0.006564301655 -0.00656430165594 Force two-norm initial, final = 1.79616e-06 9.73428e-07 Force max component initial, final = 1.26696e-06 1.63959e-07 Final line search alpha, max atom move = 1 1.63959e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.549 | 39.549 | 39.549 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1403 | 1.1403 | 1.1403 | 0.0 | 2.60 Output | 0.0033953 | 0.0033953 | 0.0033953 | 0.0 | 0.01 Modify | 0.051431 | 0.051431 | 0.051431 | 0.0 | 0.12 Other | | 3.047 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10921045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10921045 -0.0065649824 -0.0065649824 -0.00094323595 0.0010789338 -0.0011063805 -0.0028022611 -0.0065649824 0 10921100 -0.006564983 -0.006564983 -5.0480885e-07 5.2488668e-05 -2.7978116e-05 -2.6024979e-05 -0.006564983 0 10921200 -0.0065649833 -0.0065649833 -1.9827618e-07 -1.7393907e-06 9.7060394e-07 1.7395823e-07 -0.0065649833 0 10921300 -0.0065649836 -0.0065649836 -1.9256108e-07 -1.8102497e-06 1.0568938e-06 1.7567266e-07 -0.0065649836 0 10921400 -0.0065649839 -0.0065649839 -1.8690934e-07 -1.7612447e-06 1.0285841e-06 1.7193257e-07 -0.0065649839 0 10921500 -0.0065649842 -0.0065649842 -1.8146651e-07 -1.7133723e-06 1.000754e-06 1.6821873e-07 -0.0065649842 0 10921600 -0.0065649844 -0.0065649844 -1.7622407e-07 -1.6669242e-06 9.7373212e-07 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5.5259431e-09 -0.0065649952 0 10930700 -0.0065649953 -0.0065649953 -2.8661043e-08 -2.0743355e-07 1.1640215e-07 5.048264e-09 -0.0065649953 0 10930800 -0.0065649954 -0.0065649954 -2.8328223e-08 -2.0386041e-07 1.1429314e-07 4.5825927e-09 -0.0065649954 0 10930900 -0.0065649955 -0.0065649955 -2.8003473e-08 -2.0037536e-07 1.122363e-07 4.1286426e-09 -0.0065649955 0 10931000 -0.0065649956 -0.0065649956 -2.7686587e-08 -1.9697602e-07 1.1023018e-07 3.6860859e-09 -0.0065649956 0 10931045 -0.0065649956 -0.0065649956 -2.7546488e-08 -1.9547365e-07 1.0934361e-07 3.4905781e-09 -0.0065649956 0 Loop time of 43.8449 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656498236788 -0.006564995608 -0.00656499560882 Force two-norm initial, final = 8.64034e-06 9.05612e-07 Force max component initial, final = 7.39877e-06 1.4409e-07 Final line search alpha, max atom move = 1 1.4409e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1904 | 1.1904 | 1.1904 | 0.0 | 2.72 Output | 0.040113 | 0.040113 | 0.040113 | 0.0 | 0.09 Modify | 0.05138 | 0.05138 | 0.05138 | 0.0 | 0.12 Other | | 2.992 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10931045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10931045 -0.0065661769 -0.0065661769 -0.0016370881 0.002011773 -0.0020267041 -0.0048963332 -0.0065661769 0 10931100 -0.0065661789 -0.0065661789 -9.2381895e-07 9.6494224e-05 -5.326707e-05 -4.5998611e-05 -0.0065661789 0 10931200 -0.0065661798 -0.0065661798 -3.9980871e-07 -3.1636313e-06 1.773911e-06 1.9029413e-07 -0.0065661798 0 10931300 -0.0065661807 -0.0065661807 -3.8773114e-07 -3.3043147e-06 1.9401203e-06 2.0100094e-07 -0.0065661807 0 10931400 -0.0065661815 -0.0065661815 -3.7586439e-07 -3.221576e-06 1.8927825e-06 2.0120028e-07 -0.0065661815 0 10931500 -0.0065661823 -0.0065661823 -3.6447142e-07 -3.1405813e-06 1.8460858e-06 2.0108125e-07 -0.0065661823 0 10931600 -0.0065661831 -0.0065661831 -3.5353063e-07 -3.061888e-06 1.8006502e-06 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3.9584772e-08 -0.0065662055 0 10939800 -0.0065662056 -0.0065662056 -6.3902106e-08 -5.5360655e-07 3.2330769e-07 3.8592548e-08 -0.0065662056 0 10939900 -0.0065662057 -0.0065662057 -6.305601e-08 -5.4489659e-07 3.1810665e-07 3.7621904e-08 -0.0065662057 0 10940000 -0.0065662059 -0.0065662059 -6.2229948e-08 -5.363882e-07 3.1302597e-07 3.6672383e-08 -0.0065662059 0 10940100 -0.006566206 -0.006566206 -6.1423345e-08 -5.2807598e-07 3.0806246e-07 3.5743492e-08 -0.006566206 0 10940200 -0.0065662061 -0.0065662061 -6.063564e-08 -5.1995471e-07 3.0321298e-07 3.48348e-08 -0.0065662061 0 10940300 -0.0065662062 -0.0065662062 -5.9866292e-08 -5.1201925e-07 2.9847453e-07 3.3945849e-08 -0.0065662062 0 10940400 -0.0065662064 -0.0065662064 -5.9114794e-08 -5.0426471e-07 2.9384415e-07 3.3076181e-08 -0.0065662064 0 10940500 -0.0065662065 -0.0065662065 -5.8380626e-08 -4.9668625e-07 2.8931899e-07 3.2225383e-08 -0.0065662065 0 10940600 -0.0065662066 -0.0065662066 -5.7663314e-08 -4.8927922e-07 2.8489626e-07 3.1393024e-08 -0.0065662066 0 10940700 -0.0065662067 -0.0065662067 -5.6962378e-08 -4.8203908e-07 2.8057326e-07 3.0578684e-08 -0.0065662067 0 10940800 -0.0065662069 -0.0065662069 -5.6277367e-08 -4.7496144e-07 2.7634741e-07 2.9781935e-08 -0.0065662069 0 10940900 -0.006566207 -0.006566207 -5.5607828e-08 -4.6804202e-07 2.7221612e-07 2.9002409e-08 -0.006566207 0 10941000 -0.0065662071 -0.0065662071 -5.4953347e-08 -4.6127667e-07 2.6817694e-07 2.8239689e-08 -0.0065662071 0 10941045 -0.0065662072 -0.0065662072 -5.4663627e-08 -4.5828144e-07 2.6638871e-07 2.7901846e-08 -0.0065662072 0 Loop time of 43.7205 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656617694144 -0.00656620715702 -0.00656620715823 Force two-norm initial, final = 1.52882e-05 1.10002e-06 Force max component initial, final = 1.29269e-05 1.78426e-07 Final line search alpha, max atom move = 1 1.78426e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0798 | 1.0798 | 1.0798 | 0.0 | 2.47 Output | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.05 Modify | 0.051645 | 0.051645 | 0.051645 | 0.0 | 0.12 Other | | 3.113 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10941045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941045 -0.0065677997 -0.0065677997 -0.0021971848 0.0029079653 -0.0029034678 -0.0065960518 -0.0065677997 0 10941100 -0.0065678035 -0.0065678035 -1.2647915e-06 0.00013854393 -7.947289e-05 -6.2865417e-05 -0.0065678035 0 10941200 -0.0065678053 -0.0065678053 -5.7055644e-07 -3.9468053e-06 2.217679e-06 1.7456915e-08 -0.0065678053 0 10941300 -0.006567807 -0.006567807 -5.5273562e-07 -4.1716554e-06 2.4706857e-06 4.2762863e-08 -0.006567807 0 10941400 -0.0065678086 -0.0065678086 -5.3529147e-07 -4.0719131e-06 2.41397e-06 5.2068718e-08 -0.0065678086 0 10941500 -0.0065678102 -0.0065678102 -5.1858124e-07 -3.974034e-06 2.3577707e-06 6.0519498e-08 -0.0065678102 0 10941600 -0.0065678117 -0.0065678117 -5.0256962e-07 -3.8788474e-06 2.3029956e-06 6.8143009e-08 -0.0065678117 0 10941700 -0.0065678132 -0.0065678132 -4.8722217e-07 -3.786279e-06 2.2496137e-06 7.4998755e-08 -0.0065678132 0 10941800 -0.0065678146 -0.0065678146 -4.7250631e-07 -3.6962535e-06 2.1975922e-06 8.1142439e-08 -0.0065678146 0 10941900 -0.0065678159 -0.0065678159 -4.5839128e-07 -3.6086984e-06 2.1468985e-06 8.662601e-08 -0.0065678159 0 10942000 -0.0065678172 -0.0065678172 -4.4484797e-07 -3.5235426e-06 2.0975007e-06 9.1497983e-08 -0.0065678172 0 10942100 -0.0065678184 -0.0065678184 -4.3184888e-07 -3.4407177e-06 2.0493674e-06 9.580361e-08 -0.0065678184 0 10942200 -0.0065678196 -0.0065678196 -4.1936798e-07 -3.3601568e-06 2.0024678e-06 9.9585114e-08 -0.0065678196 0 10942300 -0.0065678207 -0.0065678207 -4.0738065e-07 -3.2817952e-06 1.9567714e-06 1.0288184e-07 -0.0065678207 0 10942400 -0.0065678218 -0.0065678218 -3.9586359e-07 -3.2055698e-06 1.9122485e-06 1.0573054e-07 -0.0065678218 0 10942500 -0.0065678228 -0.0065678228 -3.8479475e-07 -3.1314197e-06 1.86887e-06 1.0816543e-07 -0.0065678228 0 10942600 -0.0065678238 -0.0065678238 -3.7415322e-07 -3.0592854e-06 1.8266073e-06 1.1021844e-07 -0.0065678238 0 10942700 -0.0065678248 -0.0065678248 -3.6391925e-07 -2.9891093e-06 1.7854323e-06 1.1191931e-07 -0.0065678248 0 10942800 -0.0065678257 -0.0065678257 -3.5407407e-07 -2.9208354e-06 1.7453174e-06 1.1329577e-07 -0.0065678257 0 10942900 -0.0065678266 -0.0065678266 -3.4459995e-07 -2.8544094e-06 1.7062359e-06 1.1437365e-07 -0.0065678266 0 10943000 -0.0065678275 -0.0065678275 -3.3548004e-07 -2.7897784e-06 1.6681613e-06 1.15177e-07 -0.0065678275 0 10943100 -0.0065678284 -0.0065678284 -3.2669837e-07 -2.7268912e-06 1.6310678e-06 1.1572823e-07 -0.0065678284 0 10943200 -0.0065678292 -0.0065678292 -3.1823983e-07 -2.665698e-06 1.5949304e-06 1.1604818e-07 -0.0065678292 0 10943300 -0.00656783 -0.00656783 -3.1009002e-07 -2.6061506e-06 1.5597242e-06 1.1615628e-07 -0.00656783 0 10943400 -0.0065678307 -0.0065678307 -3.0223534e-07 -2.5482018e-06 1.5254252e-06 1.1607058e-07 -0.0065678307 0 10943500 -0.0065678315 -0.0065678315 -2.9466283e-07 -2.4918062e-06 1.4920098e-06 1.1580787e-07 -0.0065678315 0 10943600 -0.0065678322 -0.0065678322 -2.8736021e-07 -2.4369195e-06 1.4594551e-06 1.1538378e-07 -0.0065678322 0 10943700 -0.0065678329 -0.0065678329 -2.8031581e-07 -2.3834987e-06 1.4277384e-06 1.1481285e-07 -0.0065678329 0 10943800 -0.0065678335 -0.0065678335 -2.7351856e-07 -2.3315021e-06 1.3968379e-06 1.1410853e-07 -0.0065678335 0 10943900 -0.0065678342 -0.0065678342 -2.6695789e-07 -2.2808891e-06 1.3667321e-06 1.1328338e-07 -0.0065678342 0 10944000 -0.0065678348 -0.0065678348 -2.6062381e-07 -2.2316204e-06 1.3374e-06 1.1234902e-07 -0.0065678348 0 10944100 -0.0065678354 -0.0065678354 -2.5450677e-07 -2.1836579e-06 1.3088213e-06 1.1131627e-07 -0.0065678354 0 10944200 -0.006567836 -0.006567836 -2.4859773e-07 -2.1369643e-06 1.280976e-06 1.1019512e-07 -0.006567836 0 10944300 -0.0065678366 -0.0065678366 -2.4288805e-07 -2.0915038e-06 1.2538447e-06 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2.6246745e-08 -0.0065678578 0 10950700 -0.0065678581 -0.0065678581 -8.3400728e-08 -6.764222e-07 4.0075547e-07 2.5464547e-08 -0.0065678581 0 10950800 -0.0065678583 -0.0065678583 -8.2438671e-08 -6.6714156e-07 3.9512744e-07 2.4698111e-08 -0.0065678583 0 10950900 -0.0065678585 -0.0065678585 -8.1497536e-08 -6.5806e-07 3.8962024e-07 2.3947154e-08 -0.0065678585 0 10951000 -0.0065678587 -0.0065678587 -8.0576739e-08 -6.4917242e-07 3.8423082e-07 2.3211387e-08 -0.0065678587 0 10951045 -0.0065678588 -0.0065678588 -8.0168863e-08 -6.4523496e-07 3.8184319e-07 2.2885174e-08 -0.0065678588 0 Loop time of 43.7055 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656779970142 -0.00656785880271 -0.00656785880487 Force two-norm initial, final = 2.0976e-05 1.46834e-06 Force max component initial, final = 1.74125e-05 2.99087e-07 Final line search alpha, max atom move = 1 2.99087e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.414 | 39.414 | 39.414 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99069 | 0.99069 | 0.99069 | 0.0 | 2.27 Output | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.05 Modify | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.07 Other | | 3.245 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10951045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10951045 -0.0065697268 -0.0065697268 -0.0025577169 0.0037547745 -0.0037206591 -0.007707266 -0.0065697268 0 10951100 -0.0065697324 -0.0065697324 -1.4644973e-06 0.00017738988 -0.00010708359 -7.4699788e-05 -0.0065697324 0 10951200 -0.0065697351 -0.0065697351 -6.666741e-07 -3.9286226e-06 2.1974313e-06 -2.6883101e-07 -0.0065697351 0 10951300 -0.0065697376 -0.0065697376 -6.4540586e-07 -4.2520428e-06 2.543655e-06 -2.2782975e-07 -0.0065697376 0 10951400 -0.0065697401 -0.0065697401 -6.2462662e-07 -4.1539651e-06 2.4882575e-06 -2.0817219e-07 -0.0065697401 0 10951500 -0.0065697424 -0.0065697424 -6.0475614e-07 -4.0573867e-06 2.4329978e-06 -1.8987949e-07 -0.0065697424 0 10951600 -0.0065697447 -0.0065697447 -5.8574929e-07 -3.9634083e-06 2.3790573e-06 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-0.0065698176 0 10960700 -0.006569818 -0.006569818 -1.0286516e-07 -7.4390774e-07 4.4665748e-07 -1.1345222e-08 -0.006569818 0 10960800 -0.0065698184 -0.0065698184 -1.0176621e-07 -7.342195e-07 4.4067533e-07 -1.1754459e-08 -0.0065698184 0 10960900 -0.0065698187 -0.0065698187 -1.0069031e-07 -7.2473332e-07 4.3481815e-07 -1.2155764e-08 -0.0065698187 0 10961000 -0.0065698191 -0.0065698191 -9.9636813e-08 -7.154441e-07 4.2908284e-07 -1.2549182e-08 -0.0065698191 0 10961045 -0.0065698192 -0.0065698192 -9.9169882e-08 -7.1132688e-07 4.265409e-07 -1.2723664e-08 -0.0065698192 0 Loop time of 43.7766 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656972678295 -0.00656981922659 -0.00656981923011 Force two-norm initial, final = 2.52351e-05 1.87755e-06 Force max component initial, final = 2.03429e-05 4.06481e-07 Final line search alpha, max atom move = 1 4.06481e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.125 | 39.125 | 39.125 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96607 | 0.96607 | 0.96607 | 0.0 | 2.21 Output | 0.0454 | 0.0454 | 0.0454 | 0.0 | 0.10 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.25 Other | | 3.532 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10961045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10961045 -0.0065717667 -0.0065717667 -0.0026394849 0.0045254327 -0.004449793 -0.0079940945 -0.0065717667 0 10961100 -0.0065717735 -0.0065717735 -1.4652668e-06 0.00021070513 -0.00013610811 -7.8992816e-05 -0.0065717735 0 10961200 -0.0065717767 -0.0065717767 -6.5297405e-07 -3.079745e-06 1.6610457e-06 -5.4022285e-07 -0.0065717767 0 10961300 -0.0065717797 -0.0065717797 -6.3203168e-07 -3.5109759e-06 2.1031938e-06 -4.8831292e-07 -0.0065717797 0 10961400 -0.0065717827 -0.0065717827 -6.1156766e-07 -3.4323531e-06 2.059667e-06 -4.6201685e-07 -0.0065717827 0 10961500 -0.0065717855 -0.0065717855 -5.9202652e-07 -3.3544573e-06 2.0157079e-06 -4.3733013e-07 -0.0065717855 0 10961600 -0.0065717882 -0.0065717882 -5.7336138e-07 -3.2786451e-06 1.9727421e-06 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-1.3576711e-07 -8.4830455e-07 5.13407e-07 -7.2403781e-08 -0.0065718728 0 10968900 -0.0065718734 -0.0065718734 -1.3416777e-07 -8.3611193e-07 5.0579017e-07 -7.2181549e-08 -0.0065718734 0 10969000 -0.006571874 -0.006571874 -1.3260579e-07 -8.2418845e-07 4.9834075e-07 -7.1969662e-08 -0.006571874 0 10969100 -0.0065718746 -0.0065718746 -1.3107998e-07 -8.1252712e-07 4.9105449e-07 -7.1767316e-08 -0.0065718746 0 10969200 -0.0065718752 -0.0065718752 -1.2958923e-07 -8.0112119e-07 4.839273e-07 -7.1573787e-08 -0.0065718752 0 10969300 -0.0065718757 -0.0065718757 -1.2813243e-07 -7.8996407e-07 4.7695514e-07 -7.1388377e-08 -0.0065718757 0 10969400 -0.0065718763 -0.0065718763 -1.2670855e-07 -7.7904933e-07 4.7013412e-07 -7.1210437e-08 -0.0065718763 0 10969500 -0.0065718769 -0.0065718769 -1.2531657e-07 -7.6837077e-07 4.6346043e-07 -7.1039383e-08 -0.0065718769 0 10969600 -0.0065718774 -0.0065718774 -1.2395554e-07 -7.5792234e-07 4.5693037e-07 -7.0874655e-08 -0.0065718774 0 10969700 -0.006571878 -0.006571878 -1.2262449e-07 -7.4769811e-07 4.5054035e-07 -7.0715717e-08 -0.006571878 0 10969800 -0.0065718785 -0.0065718785 -1.2132254e-07 -7.3769238e-07 4.4428684e-07 -7.0562091e-08 -0.0065718785 0 10969900 -0.0065718791 -0.0065718791 -1.2004883e-07 -7.2789959e-07 4.3816643e-07 -7.0413328e-08 -0.0065718791 0 10970000 -0.0065718796 -0.0065718796 -1.1880252e-07 -7.1831432e-07 4.321758e-07 -7.0269036e-08 -0.0065718796 0 10970100 -0.0065718801 -0.0065718801 -1.175828e-07 -7.0893131e-07 4.2631169e-07 -7.0128796e-08 -0.0065718801 0 10970200 -0.0065718807 -0.0065718807 -1.1638889e-07 -6.9974543e-07 4.2057099e-07 -6.9992245e-08 -0.0065718807 0 10970300 -0.0065718812 -0.0065718812 -1.1522007e-07 -6.9075171e-07 4.1495058e-07 -6.985907e-08 -0.0065718812 0 10970400 -0.0065718817 -0.0065718817 -1.1407558e-07 -6.8194531e-07 4.0944751e-07 -6.9728939e-08 -0.0065718817 0 10970500 -0.0065718822 -0.0065718822 -1.1295474e-07 -6.7332151e-07 4.0405885e-07 -6.9601579e-08 -0.0065718822 0 10970600 -0.0065718828 -0.0065718828 -1.1185688e-07 -6.6487573e-07 3.9878179e-07 -6.9476702e-08 -0.0065718828 0 10970700 -0.0065718833 -0.0065718833 -1.1078136e-07 -6.5660355e-07 3.9361354e-07 -6.9354077e-08 -0.0065718833 0 10970800 -0.0065718838 -0.0065718838 -1.0972754e-07 -6.4850059e-07 3.8855145e-07 -6.9233488e-08 -0.0065718838 0 10970900 -0.0065718843 -0.0065718843 -1.0869483e-07 -6.4056266e-07 3.8359288e-07 -6.9114706e-08 -0.0065718843 0 10971000 -0.0065718848 -0.0065718848 -1.0768262e-07 -6.3278565e-07 3.7873531e-07 -6.8997526e-08 -0.0065718848 0 10971045 -0.006571885 -0.006571885 -1.0723367e-07 -6.2933743e-07 3.7658169e-07 -6.8945278e-08 -0.006571885 0 Loop time of 43.8218 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657176667452 -0.00657188499817 -0.00657188500313 Force two-norm initial, final = 2.75517e-05 2.22605e-06 Force max component initial, final = 2.10964e-05 4.84957e-07 Final line search alpha, max atom move = 1 4.84957e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0759 | 1.0759 | 1.0759 | 0.0 | 2.46 Output | 0.023863 | 0.023863 | 0.023863 | 0.0 | 0.05 Modify | 0.051525 | 0.051525 | 0.051525 | 0.0 | 0.12 Other | | 3.136 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10971045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971045 -0.0065735349 -0.0065735349 -0.0021915559 0.0055527345 -0.0050145772 -0.0071128249 -0.0065735349 0 10971100 -0.0065735421 -0.0065735421 -1.1627422e-06 0.0002422958 -0.00017188037 -7.390365e-05 -0.0065735421 0 10971200 -0.006573545 -0.006573545 -5.143357e-07 -1.557462e-06 6.559003e-07 -6.4144535e-07 -0.006573545 0 10971300 -0.0065735478 -0.0065735478 -4.9843758e-07 -2.1131387e-06 1.2071239e-06 -5.8929797e-07 -0.0065735478 0 10971400 -0.0065735506 -0.0065735506 -4.8280253e-07 -2.0673933e-06 1.183904e-06 -5.6491828e-07 -0.0065735506 0 10971500 -0.0065735532 -0.0065735532 -4.6788668e-07 -2.0212736e-06 1.159532e-06 -5.4191837e-07 -0.0065735532 0 10971600 -0.0065735557 -0.0065735557 -4.5365316e-07 -1.976407e-06 1.1356776e-06 -5.2023015e-07 -0.0065735557 0 10971700 -0.0065735582 -0.0065735582 -4.400659e-07 -1.9327606e-06 1.1123384e-06 -4.9977545e-07 -0.0065735582 0 10971800 -0.0065735606 -0.0065735606 -4.2709085e-07 -1.8902984e-06 1.0895066e-06 -4.8048081e-07 -0.0065735606 0 10971900 -0.0065735629 -0.0065735629 -4.1469593e-07 -1.8489852e-06 1.0671746e-06 -4.6227714e-07 -0.0065735629 0 10972000 -0.0065735651 -0.0065735651 -4.0285086e-07 -1.8087873e-06 1.0453343e-06 -4.450996e-07 -0.0065735651 0 10972100 -0.0065735673 -0.0065735673 -3.9152706e-07 -1.7696716e-06 1.0239777e-06 -4.2888724e-07 -0.0065735673 0 10972200 -0.0065735694 -0.0065735694 -3.8069761e-07 -1.7316066e-06 1.0030966e-06 -4.1358282e-07 -0.0065735694 0 10972300 -0.0065735714 -0.0065735714 -3.7033704e-07 -1.6945612e-06 9.8268263e-07 -3.9913251e-07 -0.0065735714 0 10972400 -0.0065735734 -0.0065735734 -3.6042134e-07 -1.6585058e-06 9.6272758e-07 -3.8548576e-07 -0.0065735734 0 10972500 -0.0065735753 -0.0065735753 -3.5092786e-07 -1.6234116e-06 9.4322304e-07 -3.7259507e-07 -0.0065735753 0 10972600 -0.0065735771 -0.0065735771 -3.4183518e-07 -1.5892504e-06 9.2416061e-07 -3.6041579e-07 -0.0065735771 0 10972700 -0.006573579 -0.006573579 -3.3312308e-07 -1.5559952e-06 9.0553187e-07 -3.4890594e-07 -0.006573579 0 10972800 -0.0065735807 -0.0065735807 -3.2477247e-07 -1.5236197e-06 8.8732845e-07 -3.3802611e-07 -0.0065735807 0 10972900 -0.0065735824 -0.0065735824 -3.1676529e-07 -1.4920986e-06 8.6954197e-07 -3.277392e-07 -0.0065735824 0 10973000 -0.0065735841 -0.0065735841 -3.0908449e-07 -1.4614071e-06 8.5216408e-07 -3.180104e-07 -0.0065735841 0 10973100 -0.0065735857 -0.0065735857 -3.0171396e-07 -1.4315214e-06 8.3518649e-07 -3.0880694e-07 -0.0065735857 0 10973200 -0.0065735873 -0.0065735873 -2.9463847e-07 -1.4024183e-06 8.1860096e-07 -3.0009803e-07 -0.0065735873 0 10973300 -0.0065735889 -0.0065735889 -2.878436e-07 -1.3740754e-06 8.0239933e-07 -2.9185474e-07 -0.0065735889 0 10973400 -0.0065735904 -0.0065735904 -2.8131572e-07 -1.3464708e-06 7.8657349e-07 -2.8404988e-07 -0.0065735904 0 10973500 -0.0065735918 -0.0065735918 -2.7504196e-07 -1.3195835e-06 7.7111541e-07 -2.7665781e-07 -0.0065735918 0 10973600 -0.0065735933 -0.0065735933 -2.6901011e-07 -1.293393e-06 7.5601717e-07 -2.6965451e-07 -0.0065735933 0 10973700 -0.0065735947 -0.0065735947 -2.6320864e-07 -1.2678795e-06 7.4127092e-07 -2.6301736e-07 -0.0065735947 0 10973800 -0.0065735961 -0.0065735961 -2.576266e-07 -1.2430237e-06 7.2686894e-07 -2.5672508e-07 -0.0065735961 0 10973900 -0.0065735974 -0.0065735974 -2.5225368e-07 -1.2188069e-06 7.1280359e-07 -2.5075767e-07 -0.0065735974 0 10974000 -0.0065735987 -0.0065735987 -2.4708007e-07 -1.1952112e-06 6.9906732e-07 -2.4509634e-07 -0.0065735987 0 10974100 -0.0065736 -0.0065736 -2.420965e-07 -1.1722188e-06 6.8565272e-07 -2.3972337e-07 -0.0065736 0 10974200 -0.0065736013 -0.0065736013 -2.3729418e-07 -1.1498129e-06 6.7255248e-07 -2.3462214e-07 -0.0065736013 0 10974300 -0.0065736025 -0.0065736025 -2.3266479e-07 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10978800 -0.0065736428 -0.0065736428 -1.2380429e-07 -5.4184077e-07 3.0858792e-07 -1.3816002e-07 -0.0065736428 0 10978900 -0.0065736435 -0.0065736435 -1.2257886e-07 -5.3456961e-07 3.0417161e-07 -1.3733859e-07 -0.0065736435 0 10979000 -0.0065736442 -0.0065736442 -1.2138057e-07 -5.2745571e-07 2.9985069e-07 -1.365367e-07 -0.0065736442 0 10979100 -0.0065736449 -0.0065736449 -1.2020855e-07 -5.2049501e-07 2.9562282e-07 -1.3575347e-07 -0.0065736449 0 10979200 -0.0065736455 -0.0065736455 -1.1906198e-07 -5.1368358e-07 2.9148565e-07 -1.34988e-07 -0.0065736455 0 10979300 -0.0065736462 -0.0065736462 -1.1794005e-07 -5.0701757e-07 2.8743695e-07 -1.3423953e-07 -0.0065736462 0 10979400 -0.0065736468 -0.0065736468 -1.1684201e-07 -5.0049326e-07 2.834745e-07 -1.3350728e-07 -0.0065736468 0 10979500 -0.0065736475 -0.0065736475 -1.1576713e-07 -4.9410705e-07 2.7959617e-07 -1.3279052e-07 -0.0065736475 0 10979600 -0.0065736481 -0.0065736481 -1.147147e-07 -4.8785538e-07 2.7579986e-07 -1.3208857e-07 -0.0065736481 0 10979700 -0.0065736488 -0.0065736488 -1.1368404e-07 -4.8173486e-07 2.7208354e-07 -1.3140081e-07 -0.0065736488 0 10979800 -0.0065736494 -0.0065736494 -1.126745e-07 -4.7574213e-07 2.6844525e-07 -1.3072661e-07 -0.0065736494 0 10979900 -0.0065736501 -0.0065736501 -1.1168544e-07 -4.6987398e-07 2.6488304e-07 -1.3006539e-07 -0.0065736501 0 10980000 -0.0065736507 -0.0065736507 -1.1071628e-07 -4.6412726e-07 2.6139504e-07 -1.2941662e-07 -0.0065736507 0 10980100 -0.0065736513 -0.0065736513 -1.0976642e-07 -4.5849891e-07 2.5797942e-07 -1.2877977e-07 -0.0065736513 0 10980200 -0.0065736519 -0.0065736519 -1.0883531e-07 -4.5298594e-07 2.5463439e-07 -1.2815437e-07 -0.0065736519 0 10980300 -0.0065736526 -0.0065736526 -1.079224e-07 -4.4758546e-07 2.5135823e-07 -1.2753995e-07 -0.0065736526 0 10980400 -0.0065736532 -0.0065736532 -1.0702717e-07 -4.4229466e-07 2.4814922e-07 -1.2693608e-07 -0.0065736532 0 10980500 -0.0065736538 -0.0065736538 -1.0614913e-07 -4.3711082e-07 2.4500576e-07 -1.2634232e-07 -0.0065736538 0 10980600 -0.0065736544 -0.0065736544 -1.0528778e-07 -4.3203125e-07 2.4192621e-07 -1.257583e-07 -0.0065736544 0 10980700 -0.006573655 -0.006573655 -1.0444267e-07 -4.2705339e-07 2.3890902e-07 -1.2518365e-07 -0.006573655 0 10980800 -0.0065736556 -0.0065736556 -1.0361334e-07 -4.221747e-07 2.3595268e-07 -1.2461801e-07 -0.0065736556 0 10980900 -0.0065736562 -0.0065736562 -1.0279937e-07 -4.1739274e-07 2.3305569e-07 -1.2406106e-07 -0.0065736562 0 10981000 -0.0065736567 -0.0065736567 -1.0200032e-07 -4.1270512e-07 2.3021663e-07 -1.2351247e-07 -0.0065736567 0 10981045 -0.006573657 -0.006573657 -1.0164551e-07 -4.1062585e-07 2.2895757e-07 -1.2326824e-07 -0.006573657 0 Loop time of 43.7696 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657353490803 -0.0065736570062 -0.00657365701204 Force two-norm initial, final = 2.77956e-05 2.41714e-06 Force max component initial, final = 1.87674e-05 5.12971e-07 Final line search alpha, max atom move = 1 5.12971e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.599 | 39.599 | 39.599 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1387 | 1.1387 | 1.1387 | 0.0 | 2.60 Output | 0.023882 | 0.023882 | 0.023882 | 0.0 | 0.05 Modify | 0.010874 | 0.010874 | 0.010874 | 0.0 | 0.02 Other | | 2.997 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10981045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10981045 -0.0065747897 -0.0065747897 -0.0014750303 0.0059370695 -0.0054232131 -0.0049389472 -0.0065747897 0 10981100 -0.0065747958 -0.0065747958 -7.2433881e-07 0.00025011022 -0.00019877134 -5.3511897e-05 -0.0065747958 0 10981200 -0.0065747977 -0.0065747977 -3.0347222e-07 -1.3557022e-08 -4.0873976e-07 -4.8811987e-07 -0.0065747977 0 10981300 -0.0065747996 -0.0065747996 -2.9548936e-07 -6.4298421e-07 2.0552388e-07 -4.4900774e-07 -0.0065747996 0 10981400 -0.0065748014 -0.0065748014 -2.8748028e-07 -6.3060476e-07 2.0339662e-07 -4.352327e-07 -0.0065748014 0 10981500 -0.0065748032 -0.0065748032 -2.7983597e-07 -6.1686159e-07 1.9955371e-07 -4.2220003e-07 -0.0065748032 0 10981600 -0.0065748049 -0.0065748049 -2.7253799e-07 -6.0351276e-07 1.9575839e-07 -4.0985959e-07 -0.0065748049 0 10981700 -0.0065748066 -0.0065748066 -2.6556786e-07 -5.905498e-07 1.9201712e-07 -3.981709e-07 -0.0065748066 0 10981800 -0.0065748082 -0.0065748082 -2.589082e-07 -5.7795987e-07 1.8833119e-07 -3.8709591e-07 -0.0065748082 0 10981900 -0.0065748098 -0.0065748098 -2.5254257e-07 -5.6573055e-07 1.8470165e-07 -3.7659881e-07 -0.0065748098 0 10982000 -0.0065748114 -0.0065748114 -2.4645551e-07 -5.5384992e-07 1.811294e-07 -3.6664602e-07 -0.0065748114 0 10982100 -0.0065748129 -0.0065748129 -2.4063246e-07 -5.4230653e-07 1.7761511e-07 -3.5720596e-07 -0.0065748129 0 10982200 -0.0065748144 -0.0065748144 -2.3505963e-07 -5.3108932e-07 1.7415934e-07 -3.4824891e-07 -0.0065748144 0 10982300 -0.0065748158 -0.0065748158 -2.2972406e-07 -5.2018768e-07 1.7076246e-07 -3.3974698e-07 -0.0065748158 0 10982400 -0.0065748172 -0.0065748172 -2.2461351e-07 -5.0959136e-07 1.6742476e-07 -3.3167392e-07 -0.0065748172 0 10982500 -0.0065748186 -0.0065748186 -2.1971642e-07 -4.9929052e-07 1.6414633e-07 -3.2400508e-07 -0.0065748186 0 10982600 -0.00657482 -0.00657482 -2.1502189e-07 -4.8927567e-07 1.6092724e-07 -3.1671725e-07 -0.00657482 0 10982700 -0.0065748213 -0.0065748213 -2.1051964e-07 -4.7953765e-07 1.5776739e-07 -3.0978866e-07 -0.0065748213 0 10982800 -0.0065748226 -0.0065748226 -2.0619993e-07 -4.7006765e-07 1.5466661e-07 -3.0319876e-07 -0.0065748226 0 10982900 -0.0065748238 -0.0065748238 -2.0205362e-07 -4.6085719e-07 1.5162463e-07 -2.9692831e-07 -0.0065748238 0 10983000 -0.0065748251 -0.0065748251 -1.9807202e-07 -4.5189805e-07 1.4864114e-07 -2.9095914e-07 -0.0065748251 0 10983100 -0.0065748263 -0.0065748263 -1.9424695e-07 -4.4318236e-07 1.4571572e-07 -2.8527421e-07 -0.0065748263 0 10983200 -0.0065748275 -0.0065748275 -1.9057068e-07 -4.3470248e-07 1.4284792e-07 -2.7985748e-07 -0.0065748275 0 10983300 -0.0065748287 -0.0065748287 -1.870359e-07 -4.2645107e-07 1.400372e-07 -2.7469384e-07 -0.0065748287 0 10983400 -0.0065748298 -0.0065748298 -1.8363571e-07 -4.1842103e-07 1.3728301e-07 -2.6976911e-07 -0.0065748298 0 10983500 -0.006574831 -0.006574831 -1.8036356e-07 -4.1060552e-07 1.3458472e-07 -2.6506989e-07 -0.006574831 0 10983600 -0.0065748321 -0.0065748321 -1.7721331e-07 -4.0299793e-07 1.3194167e-07 -2.6058365e-07 -0.0065748321 0 10983700 -0.0065748332 -0.0065748332 -1.7417908e-07 -3.9559189e-07 1.2935318e-07 -2.5629852e-07 -0.0065748332 0 10983800 -0.0065748342 -0.0065748342 -1.7125536e-07 -3.8838122e-07 1.2681852e-07 -2.5220339e-07 -0.0065748342 0 10983900 -0.0065748353 -0.0065748353 -1.6843693e-07 -3.8136e-07 1.2433695e-07 -2.4828775e-07 -0.0065748353 0 10984000 -0.0065748363 -0.0065748363 -1.6571884e-07 -3.7452246e-07 1.219077e-07 -2.4454175e-07 -0.0065748363 0 10984100 -0.0065748374 -0.0065748374 -1.6309639e-07 -3.6786305e-07 1.1952997e-07 -2.4095609e-07 -0.0065748374 0 10984200 -0.0065748384 -0.0065748384 -1.6056517e-07 -3.6137643e-07 1.1720295e-07 -2.3752202e-07 -0.0065748384 0 10984300 -0.0065748394 -0.0065748394 -1.5812095e-07 -3.5505738e-07 1.1492583e-07 -2.342313e-07 -0.0065748394 0 10984400 -0.0065748403 -0.0065748403 -1.5575978e-07 -3.4890092e-07 1.1269777e-07 -2.3107619e-07 -0.0065748403 0 10984500 -0.0065748413 -0.0065748413 -1.5347787e-07 -3.4290219e-07 1.1051792e-07 -2.2804935e-07 -0.0065748413 0 10984600 -0.0065748423 -0.0065748423 -1.5127166e-07 -3.370565e-07 1.0838544e-07 -2.2514392e-07 -0.0065748423 0 10984700 -0.0065748432 -0.0065748432 -1.4913775e-07 -3.3135935e-07 1.0629949e-07 -2.2235339e-07 -0.0065748432 0 10984800 -0.0065748441 -0.0065748441 -1.4707294e-07 -3.2580633e-07 1.0425918e-07 -2.1967168e-07 -0.0065748441 0 10984900 -0.0065748451 -0.0065748451 -1.4507417e-07 -3.2039321e-07 1.022637e-07 -2.1709301e-07 -0.0065748451 0 10985000 -0.006574846 -0.006574846 -1.4313857e-07 -3.151159e-07 1.0031216e-07 -2.1461196e-07 -0.006574846 0 10985100 -0.0065748469 -0.0065748469 -1.4126337e-07 -3.0997042e-07 9.8403723e-08 -2.1222341e-07 -0.0065748469 0 10985200 -0.0065748477 -0.0065748477 -1.3944599e-07 -3.0495296e-07 9.6537534e-08 -2.0992255e-07 -0.0065748477 0 10985300 -0.0065748486 -0.0065748486 -1.3768396e-07 -3.0005978e-07 9.4712732e-08 -2.0770483e-07 -0.0065748486 0 10985400 -0.0065748495 -0.0065748495 -1.359749e-07 -2.9528729e-07 9.2928516e-08 -2.0556592e-07 -0.0065748495 0 10985500 -0.0065748503 -0.0065748503 -1.3431661e-07 -2.9063202e-07 9.1184018e-08 -2.0350184e-07 -0.0065748503 0 10985600 -0.0065748512 -0.0065748512 -1.3270697e-07 -2.8609058e-07 8.9478425e-08 -2.0150875e-07 -0.0065748512 0 10985700 -0.006574852 -0.006574852 -1.3114396e-07 -2.8165974e-07 8.7810924e-08 -1.9958305e-07 -0.006574852 0 10985800 -0.0065748528 -0.0065748528 -1.2962566e-07 -2.7733632e-07 8.6180698e-08 -1.9772135e-07 -0.0065748528 0 10985900 -0.0065748537 -0.0065748537 -1.2815025e-07 -2.7311727e-07 8.4586952e-08 -1.9592045e-07 -0.0065748537 0 10986000 -0.0065748545 -0.0065748545 -1.2671601e-07 -2.6899961e-07 8.3028903e-08 -1.9417731e-07 -0.0065748545 0 10986100 -0.0065748553 -0.0065748553 -1.2532128e-07 -2.6498049e-07 8.1505757e-08 -1.924891e-07 -0.0065748553 0 10986200 -0.0065748561 -0.0065748561 -1.239645e-07 -2.6105714e-07 8.0016762e-08 -1.9085311e-07 -0.0065748561 0 10986300 -0.0065748568 -0.0065748568 -1.2264417e-07 -2.5722684e-07 7.8561148e-08 -1.8926681e-07 -0.0065748568 0 10986400 -0.0065748576 -0.0065748576 -1.2135886e-07 -2.5348698e-07 7.7138187e-08 -1.8772778e-07 -0.0065748576 0 10986500 -0.0065748584 -0.0065748584 -1.2010723e-07 -2.4983505e-07 7.5747132e-08 -1.8623377e-07 -0.0065748584 0 10986600 -0.0065748592 -0.0065748592 -1.1888798e-07 -2.4626858e-07 7.4387269e-08 -1.8478264e-07 -0.0065748592 0 10986700 -0.0065748599 -0.0065748599 -1.1769989e-07 -2.4278521e-07 7.305788e-08 -1.8337234e-07 -0.0065748599 0 10986800 -0.0065748607 -0.0065748607 -1.1654177e-07 -2.3938262e-07 7.1758283e-08 -1.8200097e-07 -0.0065748607 0 10986900 -0.0065748614 -0.0065748614 -1.1541251e-07 -2.360586e-07 7.0487789e-08 -1.8066672e-07 -0.0065748614 0 10987000 -0.0065748622 -0.0065748622 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10990600 -0.0065748855 -0.0065748855 -8.7073656e-08 -1.5288419e-07 3.8795601e-08 -1.4713238e-07 -0.0065748855 0 10990700 -0.0065748861 -0.0065748861 -8.6548116e-08 -1.5140035e-07 3.8241419e-08 -1.4648542e-07 -0.0065748861 0 10990800 -0.0065748867 -0.0065748867 -8.6030947e-08 -1.4994454e-07 3.7698547e-08 -1.4584685e-07 -0.0065748867 0 10990900 -0.0065748872 -0.0065748872 -8.5521933e-08 -1.4851608e-07 3.7166709e-08 -1.4521643e-07 -0.0065748872 0 10991000 -0.0065748878 -0.0065748878 -8.5020872e-08 -1.4711431e-07 3.6645635e-08 -1.4459394e-07 -0.0065748878 0 10991045 -0.0065748881 -0.0065748881 -8.479793e-08 -1.4649204e-07 3.6414598e-08 -1.4431634e-07 -0.0065748881 0 Loop time of 43.7963 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657478974282 -0.00657488805836 -0.00657488806403 Force two-norm initial, final = 2.52942e-05 2.38153e-06 Force max component initial, final = 1.56629e-05 4.73645e-07 Final line search alpha, max atom move = 1 4.73645e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.671 | 39.671 | 39.671 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0438 | 1.0438 | 1.0438 | 0.0 | 2.38 Output | 0.0034902 | 0.0034902 | 0.0034902 | 0.0 | 0.01 Modify | 0.084144 | 0.084144 | 0.084144 | 0.0 | 0.19 Other | | 2.994 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10991045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10991045 -0.006575317 -0.006575317 -0.00056891162 0.0056110171 -0.0059722052 -0.0013455467 -0.006575317 0 10991100 -0.0065753216 -0.0065753216 -2.5691654e-07 0.00023507727 -0.00022171251 -1.4135507e-05 -0.0065753216 0 10991200 -0.0065753224 -0.0065753224 -1.1377905e-07 7.5686659e-07 -9.0040408e-07 -1.9779966e-07 -0.0065753224 0 10991300 -0.0065753231 -0.0065753231 -1.1265794e-07 1.1419844e-07 -2.7074362e-07 -1.8142864e-07 -0.0065753231 0 10991400 -0.0065753238 -0.0065753238 -1.1129649e-07 1.1017614e-07 -2.6442011e-07 -1.796455e-07 -0.0065753238 0 10991500 -0.0065753246 -0.0065753246 -1.0998022e-07 1.0797664e-07 -2.5995515e-07 -1.7796214e-07 -0.0065753246 0 10991600 -0.0065753253 -0.0065753253 -1.0870775e-07 1.0583492e-07 -2.5561211e-07 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-0.0065753737 0 11000600 -0.0065753742 -0.0065753742 -6.2483629e-08 2.6868297e-08 -9.5809374e-08 -1.1850981e-07 -0.0065753742 0 11000700 -0.0065753746 -0.0065753746 -6.2252738e-08 2.658189e-08 -9.5175852e-08 -1.1816425e-07 -0.0065753746 0 11000800 -0.006575375 -0.006575375 -6.2024218e-08 2.6300598e-08 -9.4552169e-08 -1.1782108e-07 -0.006575375 0 11000900 -0.0065753755 -0.0065753755 -6.1798013e-08 2.6024318e-08 -9.3938089e-08 -1.1748027e-07 -0.0065753755 0 11001000 -0.0065753759 -0.0065753759 -6.1574092e-08 2.5752918e-08 -9.3333404e-08 -1.1714179e-07 -0.0065753759 0 11001045 -0.0065753761 -0.0065753761 -6.1474054e-08 2.563236e-08 -9.3064308e-08 -1.1699021e-07 -0.0065753761 0 Loop time of 43.5567 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657531704023 -0.00657537610527 -0.00657537610963 Force two-norm initial, final = 2.20779e-05 2.0882e-06 Force max component initial, final = 1.5754e-05 3.73887e-07 Final line search alpha, max atom move = 1 3.73887e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0033 | 1.0033 | 1.0033 | 0.0 | 2.30 Output | 0.044372 | 0.044372 | 0.044372 | 0.0 | 0.10 Modify | 0.047503 | 0.047503 | 0.047503 | 0.0 | 0.11 Other | | 3.033 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11001045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11001045 -0.0065745059 -0.0065745059 0.0011316429 0.0051535769 -0.0056218731 0.0038632249 -0.0065745059 0 11001100 -0.0065745105 -0.0065745105 3.6593108e-07 0.00018980321 -0.00022676088 3.805547e-05 -0.0065745105 0 11001200 -0.0065745112 -0.0065745112 -5.3325831e-08 -1.5634094e-09 1.3516292e-07 -2.93577e-07 -0.0065745112 0 11001300 -0.0065745119 -0.0065745119 -5.1631774e-08 -5.502518e-07 6.8283869e-07 -2.8748222e-07 -0.0065745119 0 11001400 -0.0065745126 -0.0065745126 -4.9937223e-08 -5.3409056e-07 6.6230591e-07 -2.7802702e-07 -0.0065745126 0 11001500 -0.0065745132 -0.0065745132 -4.8375246e-08 -5.1694106e-07 6.4091105e-07 -2.6909573e-07 -0.0065745132 0 11001600 -0.0065745139 -0.0065745139 -4.6936777e-08 -5.003517e-07 6.201621e-07 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-0.0065745447 0 11010600 -0.006574545 -0.006574545 -3.4171783e-08 -1.2921773e-08 -1.131726e-08 -7.8276316e-08 -0.006574545 0 11010700 -0.0065745453 -0.0065745453 -3.4169957e-08 -1.1844498e-08 -1.2728926e-08 -7.7936446e-08 -0.0065745453 0 11010800 -0.0065745455 -0.0065745455 -3.416708e-08 -1.0796544e-08 -1.4101241e-08 -7.7603454e-08 -0.0065745455 0 11010900 -0.0065745458 -0.0065745458 -3.4163185e-08 -9.7770796e-09 -1.5435322e-08 -7.7277154e-08 -0.0065745458 0 11011000 -0.0065745461 -0.0065745461 -3.4158273e-08 -8.7852855e-09 -1.6732231e-08 -7.6957303e-08 -0.0065745461 0 11011045 -0.0065745462 -0.0065745462 -3.4155748e-08 -8.3477984e-09 -1.7304015e-08 -7.6815432e-08 -0.0065745462 0 Loop time of 43.6912 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065745059239 -0.00657454617001 -0.00657454617263 Force two-norm initial, final = 2.27204e-05 1.61609e-06 Force max component initial, final = 1.48293e-05 2.80958e-07 Final line search alpha, max atom move = 1 2.80958e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.608 | 39.608 | 39.608 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0198 | 1.0198 | 1.0198 | 0.0 | 2.33 Output | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.05 Modify | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.02 Other | | 3.033 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11011045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11011045 -0.0065720109 -0.0065720109 0.0033122682 0.0046367232 -0.0048523277 0.010152409 -0.0065720109 0 11011100 -0.0065720199 -0.0065720199 1.0218558e-06 0.00012728947 -0.00022262489 9.8400995e-05 -0.0065720199 0 11011200 -0.0065720236 -0.0065720236 -1.8252641e-07 -2.2420266e-06 3.3462828e-06 -1.6518355e-06 -0.0065720236 0 11011300 -0.0065720271 -0.0065720271 -1.6625507e-07 -2.6158441e-06 3.723664e-06 -1.6065851e-06 -0.0065720271 0 11011400 -0.0065720305 -0.0065720305 -1.5115213e-07 -2.536166e-06 3.6178637e-06 -1.5351541e-06 -0.0065720305 0 11011500 -0.0065720337 -0.0065720337 -1.3718784e-07 -2.4581367e-06 3.5142038e-06 -1.4676306e-06 -0.0065720337 0 11011600 -0.0065720367 -0.0065720367 -1.2428159e-07 -2.38292e-06 3.4138211e-06 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4.4886036e-07 -1.3982386e-07 -0.0065721041 0 11019800 -0.0065721043 -0.0065721043 1.303059e-09 -2.980379e-07 4.3943421e-07 -1.3748713e-07 -0.0065721043 0 11019900 -0.0065721045 -0.0065721045 1.019597e-09 -2.9196741e-07 4.3024141e-07 -1.3521521e-07 -0.0065721045 0 11020000 -0.0065721048 -0.0065721048 7.4046471e-10 -2.8604806e-07 4.2127534e-07 -1.3300588e-07 -0.0065721048 0 11020100 -0.006572105 -0.006572105 4.6568294e-10 -2.8027546e-07 4.125295e-07 -1.3085699e-07 -0.006572105 0 11020200 -0.0065721052 -0.0065721052 1.9526606e-10 -2.7464537e-07 4.0399762e-07 -1.2876645e-07 -0.0065721052 0 11020300 -0.0065721055 -0.0065721055 -7.0751632e-11 -2.6915365e-07 3.9567368e-07 -1.2673229e-07 -0.0065721055 0 11020400 -0.0065721057 -0.0065721057 -3.3239037e-10 -2.6379635e-07 3.8755177e-07 -1.2475258e-07 -0.0065721057 0 11020500 -0.0065721059 -0.0065721059 -5.8963893e-10 -2.585696e-07 3.796262e-07 -1.2282551e-07 -0.0065721059 0 11020600 -0.0065721061 -0.0065721061 -8.4251611e-10 -2.5346966e-07 3.7189144e-07 -1.2094933e-07 -0.0065721061 0 11020700 -0.0065721063 -0.0065721063 -1.0910388e-09 -2.4849293e-07 3.6434215e-07 -1.1912234e-07 -0.0065721063 0 11020800 -0.0065721066 -0.0065721066 -1.3352206e-09 -2.4363591e-07 3.5697316e-07 -1.1734292e-07 -0.0065721066 0 11020900 -0.0065721068 -0.0065721068 -1.575096e-09 -2.3889519e-07 3.4977942e-07 -1.1560952e-07 -0.0065721068 0 11021000 -0.006572107 -0.006572107 -1.8106912e-09 -2.342675e-07 3.4275606e-07 -1.1392063e-07 -0.006572107 0 11021045 -0.0065721071 -0.0065721071 -1.9153269e-09 -2.3222108e-07 3.3964987e-07 -1.1317477e-07 -0.0065721071 0 Loop time of 43.6136 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657201088461 -0.00657210707529 -0.00657210707737 Force two-norm initial, final = 3.27257e-05 1.44275e-06 Force max component initial, final = 2.67815e-05 2.21689e-07 Final line search alpha, max atom move = 1 2.21689e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.134 | 39.134 | 39.134 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93407 | 0.93407 | 0.93407 | 0.0 | 2.14 Output | 0.044257 | 0.044257 | 0.044257 | 0.0 | 0.10 Modify | 0.051689 | 0.051689 | 0.051689 | 0.0 | 0.12 Other | | 3.449 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11021045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11021045 -0.0065680367 -0.0065680367 0.0053074563 0.0034847763 -0.0040444542 0.016482047 -0.0065680367 0 11021100 -0.0065680553 -0.0065680553 1.637142e-06 4.9341483e-05 -0.00020409098 0.00015966093 -0.0065680553 0 11021200 -0.0065680656 -0.0065680656 -3.8471287e-07 -4.6886785e-06 8.3973514e-06 -4.8628115e-06 -0.0065680656 0 11021300 -0.0065680754 -0.0065680754 -3.4206438e-07 -4.8337793e-06 8.5087338e-06 -4.7011477e-06 -0.0065680754 0 11021400 -0.0065680846 -0.0065680846 -3.0278048e-07 -4.6762055e-06 8.2578303e-06 -4.4899663e-06 -0.0065680846 0 11021500 -0.0065680933 -0.0065680933 -2.6666482e-07 -4.5241202e-06 8.0146528e-06 -4.2905271e-06 -0.0065680933 0 11021600 -0.0065681015 -0.0065681015 -2.3347937e-07 -4.3781268e-06 7.7797719e-06 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1.3439946e-06 -4.7026259e-07 -0.0065682742 0 11028900 -0.0065682748 -0.0065682748 5.5114388e-08 -6.9206769e-07 1.3184724e-06 -4.6106157e-07 -0.0065682748 0 11029000 -0.0065682754 -0.0065682754 5.417478e-08 -6.7895808e-07 1.2936054e-06 -4.52123e-07 -0.0065682754 0 11029100 -0.006568276 -0.006568276 5.3249274e-08 -6.6618868e-07 1.2693738e-06 -4.4343732e-07 -0.006568276 0 11029200 -0.0065682766 -0.0065682766 5.2338043e-08 -6.5374894e-07 1.2457585e-06 -4.3499541e-07 -0.0065682766 0 11029300 -0.0065682772 -0.0065682772 5.1441233e-08 -6.4162864e-07 1.2227409e-06 -4.2678853e-07 -0.0065682772 0 11029400 -0.0065682778 -0.0065682778 5.0558941e-08 -6.2981797e-07 1.2003031e-06 -4.1880831e-07 -0.0065682778 0 11029500 -0.0065682783 -0.0065682783 4.9691242e-08 -6.183074e-07 1.1784279e-06 -4.1104676e-07 -0.0065682783 0 11029600 -0.0065682789 -0.0065682789 4.8838154e-08 -6.0708778e-07 1.1570985e-06 -4.0349621e-07 -0.0065682789 0 11029700 -0.0065682794 -0.0065682794 4.7999692e-08 -5.9615023e-07 1.1362986e-06 -3.9614933e-07 -0.0065682794 0 11029800 -0.00656828 -0.00656828 4.7175823e-08 -5.8548623e-07 1.1160128e-06 -3.8899908e-07 -0.00656828 0 11029900 -0.0065682805 -0.0065682805 4.6366492e-08 -5.750875e-07 1.0962257e-06 -3.8203873e-07 -0.0065682805 0 11030000 -0.006568281 -0.006568281 4.5571646e-08 -5.6494607e-07 1.0769228e-06 -3.752618e-07 -0.006568281 0 11030100 -0.0065682815 -0.0065682815 4.4791176e-08 -5.5505424e-07 1.0580899e-06 -3.6866211e-07 -0.0065682815 0 11030200 -0.006568282 -0.006568282 4.4024987e-08 -5.4540455e-07 1.0397132e-06 -3.622337e-07 -0.006568282 0 11030300 -0.0065682825 -0.0065682825 4.3272944e-08 -5.3598982e-07 1.0217795e-06 -3.5597088e-07 -0.0065682825 0 11030400 -0.006568283 -0.006568283 4.2534921e-08 -5.268031e-07 1.004276e-06 -3.4986816e-07 -0.006568283 0 11030500 -0.0065682835 -0.0065682835 4.1810759e-08 -5.1783766e-07 9.8719023e-07 -3.4392029e-07 -0.0065682835 0 11030600 -0.0065682839 -0.0065682839 4.1100303e-08 -5.0908701e-07 9.7051013e-07 -3.3812222e-07 -0.0065682839 0 11030700 -0.0065682844 -0.0065682844 4.0403373e-08 -5.0054487e-07 9.5422408e-07 -3.324691e-07 -0.0065682844 0 11030800 -0.0065682848 -0.0065682848 3.9719797e-08 -4.9220516e-07 9.3832082e-07 -3.2695627e-07 -0.0065682848 0 11030900 -0.0065682853 -0.0065682853 3.9049389e-08 -4.8406204e-07 9.2278943e-07 -3.2157923e-07 -0.0065682853 0 11031000 -0.0065682857 -0.0065682857 3.8391956e-08 -4.7610979e-07 9.0761935e-07 -3.1633369e-07 -0.0065682857 0 11031045 -0.0065682859 -0.0065682859 3.8100294e-08 -4.7259208e-07 9.0090795e-07 -3.1401499e-07 -0.0065682859 0 Loop time of 43.5321 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656803673902 -0.00656828589927 -0.00656828590357 Force two-norm initial, final = 4.69143e-05 2.07254e-06 Force max component initial, final = 4.34872e-05 4.81788e-07 Final line search alpha, max atom move = 1 4.81788e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.283 | 39.283 | 39.283 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.38 Output | 0.019659 | 0.019659 | 0.019659 | 0.0 | 0.05 Modify | 0.068061 | 0.068061 | 0.068061 | 0.0 | 0.16 Other | | 3.126 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11031045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11031045 -0.0065630907 -0.0065630907 0.0067808993 0.0019018278 -0.0033983666 0.021839237 -0.0065630907 0 11031100 -0.0065631218 -0.0065631218 2.333735e-06 -2.6787181e-05 -0.00017696645 0.00021075483 -0.0065631218 0 11031200 -0.0065631405 -0.0065631405 -4.29505e-07 -5.5971537e-06 1.3901371e-05 -9.5927322e-06 -0.0065631405 0 11031300 -0.0065631582 -0.0065631582 -3.6138812e-07 -5.5502369e-06 1.3710691e-05 -9.2446189e-06 -0.0065631582 0 11031400 -0.0065631748 -0.0065631748 -2.9916474e-07 -5.3547583e-06 1.3287896e-05 -8.8306319e-06 -0.0065631748 0 11031500 -0.0065631906 -0.0065631906 -2.4251367e-07 -5.1675609e-06 1.2880121e-05 -8.4401014e-06 -0.0065631906 0 11031600 -0.0065632055 -0.0065632055 -1.9098625e-07 -4.9886936e-06 1.2487261e-05 -8.0715264e-06 -0.0065632055 0 11031700 -0.0065632196 -0.0065632196 -1.4416917e-07 -4.8177156e-06 1.2108705e-05 -7.7234966e-06 -0.0065632196 0 11031800 -0.006563233 -0.006563233 -1.0168159e-07 -4.6542116e-06 1.1743867e-05 -7.3947005e-06 -0.006563233 0 11031900 -0.0065632457 -0.0065632457 -6.3172608e-08 -4.497792e-06 1.1392192e-05 -7.0839177e-06 -0.0065632457 0 11032000 -0.0065632577 -0.0065632577 -2.8318879e-08 -4.3480903e-06 1.1053146e-05 -6.7900123e-06 -0.0065632577 0 11032100 -0.0065632691 -0.0065632691 3.1775699e-09 -4.2047621e-06 1.0726221e-05 -6.5119267e-06 -0.0065632691 0 11032200 -0.00656328 -0.00656328 3.1591288e-08 -4.0674834e-06 1.0410933e-05 -6.2486757e-06 -0.00656328 0 11032300 -0.0065632903 -0.0065632903 5.7175274e-08 -3.9359495e-06 1.0106817e-05 -5.9993413e-06 -0.0065632903 0 11032400 -0.0065633001 -0.0065633001 8.0162636e-08 -3.8098732e-06 9.8134292e-06 -5.7630681e-06 -0.0065633001 0 11032500 -0.0065633094 -0.0065633094 1.0076815e-07 -3.6889842e-06 9.5303468e-06 -5.5390582e-06 -0.0065633094 0 11032600 -0.0065633183 -0.0065633183 1.1918973e-07 -3.5730274e-06 9.2571641e-06 -5.3265675e-06 -0.0065633183 0 11032700 -0.0065633268 -0.0065633268 1.3560969e-07 -3.4617627e-06 8.9934936e-06 -5.1249018e-06 -0.0065633268 0 11032800 -0.0065633349 -0.0065633349 1.5019598e-07 -3.3549633e-06 8.7389642e-06 -4.933413e-06 -0.0065633349 0 11032900 -0.0065633427 -0.0065633427 1.6310333e-07 -3.2524151e-06 8.4932211e-06 -4.751496e-06 -0.0065633427 0 11033000 -0.00656335 -0.00656335 1.7447425e-07 -3.1539161e-06 8.2559246e-06 -4.5785857e-06 -0.00656335 0 11033100 -0.0065633571 -0.0065633571 1.8443997e-07 -3.0592754e-06 8.0267493e-06 -4.414154e-06 -0.0065633571 0 11033200 -0.0065633639 -0.0065633639 1.9312138e-07 -2.9683124e-06 7.8053838e-06 -4.2577073e-06 -0.0065633639 0 11033300 -0.0065633703 -0.0065633703 2.0062974e-07 -2.8808565e-06 7.5915297e-06 -4.1087839e-06 -0.0065633703 0 11033400 -0.0065633765 -0.0065633765 2.0706751e-07 -2.7967464e-06 7.3849011e-06 -3.9669522e-06 -0.0065633765 0 11033500 -0.0065633825 -0.0065633825 2.12529e-07 -2.7158291e-06 7.1852241e-06 -3.831808e-06 -0.0065633825 0 11033600 -0.0065633882 -0.0065633882 2.1710099e-07 -2.63796e-06 6.9922363e-06 -3.7029733e-06 -0.0065633882 0 11033700 -0.0065633936 -0.0065633936 2.2086335e-07 -2.5630021e-06 6.8056859e-06 -3.5800938e-06 -0.0065633936 0 11033800 -0.0065633989 -0.0065633989 2.2388953e-07 -2.4908254e-06 6.6253317e-06 -3.4628378e-06 -0.0065633989 0 11033900 -0.0065634039 -0.0065634039 2.262471e-07 -2.4213067e-06 6.4509423e-06 -3.3508943e-06 -0.0065634039 0 11034000 -0.0065634088 -0.0065634088 2.2799821e-07 -2.3543293e-06 6.2822959e-06 -3.2439719e-06 -0.0065634088 0 11034100 -0.0065634135 -0.0065634135 2.2919995e-07 -2.2897823e-06 6.1191794e-06 -3.1417972e-06 -0.0065634135 0 11034200 -0.006563418 -0.006563418 2.2990484e-07 -2.2275605e-06 5.9613888e-06 -3.0441138e-06 -0.006563418 0 11034300 -0.0065634223 -0.0065634223 2.3016106e-07 -2.1675639e-06 5.8087279e-06 -2.9506808e-06 -0.0065634223 0 11034400 -0.0065634265 -0.0065634265 2.3001293e-07 -2.1096976e-06 5.6610087e-06 -2.8612723e-06 -0.0065634265 0 11034500 -0.0065634305 -0.0065634305 2.2950108e-07 -2.0538713e-06 5.5180505e-06 -2.775676e-06 -0.0065634305 0 11034600 -0.0065634344 -0.0065634344 2.2866286e-07 -1.9999992e-06 5.37968e-06 -2.6936923e-06 -0.0065634344 0 11034700 -0.0065634382 -0.0065634382 2.2753246e-07 -1.9479998e-06 5.2457308e-06 -2.6151337e-06 -0.0065634382 0 11034800 -0.0065634418 -0.0065634418 2.2614129e-07 -1.8977952e-06 5.1160429e-06 -2.5398238e-06 -0.0065634418 0 11034900 -0.0065634454 -0.0065634454 2.2451811e-07 -1.8493117e-06 4.9904629e-06 -2.4675969e-06 -0.0065634454 0 11035000 -0.0065634488 -0.0065634488 2.2268924e-07 -1.8024788e-06 4.8688431e-06 -2.3982965e-06 -0.0065634488 0 11035100 -0.0065634521 -0.0065634521 2.2067884e-07 -1.7572294e-06 4.7510418e-06 -2.3317759e-06 -0.0065634521 0 11035200 -0.0065634553 -0.0065634553 2.1850893e-07 -1.7134997e-06 4.6369229e-06 -2.2678964e-06 -0.0065634553 0 11035300 -0.0065634584 -0.0065634584 2.1619972e-07 -1.6712287e-06 4.5263554e-06 -2.2065276e-06 -0.0065634584 0 11035400 -0.0065634614 -0.0065634614 2.1376962e-07 -1.6303584e-06 4.4192136e-06 -2.1475464e-06 -0.0065634614 0 11035500 -0.0065634643 -0.0065634643 2.1123547e-07 -1.5908332e-06 4.3153766e-06 -2.0908369e-06 -0.0065634643 0 11035600 -0.0065634672 -0.0065634672 2.0861261e-07 -1.5526004e-06 4.2147279e-06 -2.0362896e-06 -0.0065634672 0 11035700 -0.0065634699 -0.0065634699 2.0591502e-07 -1.5156095e-06 4.1171558e-06 -1.9838013e-06 -0.0065634699 0 11035800 -0.0065634726 -0.0065634726 2.0315546e-07 -1.4798122e-06 4.0225529e-06 -1.9332743e-06 -0.0065634726 0 11035900 -0.0065634752 -0.0065634752 2.0034548e-07 -1.4451625e-06 3.9308156e-06 -1.8846166e-06 -0.0065634752 0 11036000 -0.0065634777 -0.0065634777 1.9749562e-07 -1.4116164e-06 3.8418445e-06 -1.8377412e-06 -0.0065634777 0 11036100 -0.0065634802 -0.0065634802 1.9461541e-07 -1.379132e-06 3.7555439e-06 -1.7925657e-06 -0.0065634802 0 11036200 -0.0065634826 -0.0065634826 1.9171351e-07 -1.3476689e-06 3.6718217e-06 -1.7490123e-06 -0.0065634826 0 11036300 -0.0065634849 -0.0065634849 1.8879774e-07 -1.3171887e-06 3.5905892e-06 -1.7070073e-06 -0.0065634849 0 11036400 -0.0065634872 -0.0065634872 1.8587515e-07 -1.2876547e-06 3.5117613e-06 -1.6664811e-06 -0.0065634872 0 11036500 -0.0065634894 -0.0065634894 1.8295211e-07 -1.2590317e-06 3.4352558e-06 -1.6273678e-06 -0.0065634894 0 11036600 -0.0065634916 -0.0065634916 1.8003436e-07 -1.231286e-06 3.3609937e-06 -1.5896047e-06 -0.0065634916 0 11036700 -0.0065634937 -0.0065634937 1.7712703e-07 -1.2043852e-06 3.288899e-06 -1.5531327e-06 -0.0065634937 0 11036800 -0.0065634958 -0.0065634958 1.7423471e-07 -1.1782987e-06 3.2188983e-06 -1.5178955e-06 -0.0065634958 0 11036900 -0.0065634978 -0.0065634978 1.7136152e-07 -1.1529967e-06 3.1509212e-06 -1.48384e-06 -0.0065634978 0 11037000 -0.0065634998 -0.0065634998 1.685111e-07 -1.1284509e-06 3.0848997e-06 -1.4509156e-06 -0.0065634998 0 11037100 -0.0065635017 -0.0065635017 1.6568669e-07 -1.1046341e-06 3.0207685e-06 -1.4190743e-06 -0.0065635017 0 11037200 -0.0065635036 -0.0065635036 1.6289116e-07 -1.0815203e-06 2.9584644e-06 -1.3882706e-06 -0.0065635036 0 11037300 -0.0065635054 -0.0065635054 1.60127e-07 -1.0590844e-06 2.8979268e-06 -1.3584613e-06 -0.0065635054 0 11037400 -0.0065635072 -0.0065635072 1.5739642e-07 -1.0373026e-06 2.8390971e-06 -1.3296052e-06 -0.0065635072 0 11037500 -0.006563509 -0.006563509 1.5470131e-07 -1.0161518e-06 2.7819191e-06 -1.3016633e-06 -0.006563509 0 11037600 -0.0065635107 -0.0065635107 1.5204331e-07 -9.9560999e-07 2.7263383e-06 -1.2745984e-06 -0.0065635107 0 11037700 -0.0065635124 -0.0065635124 1.494238e-07 -9.7565591e-07 2.6723024e-06 -1.2483751e-06 -0.0065635124 0 11037800 -0.0065635141 -0.0065635141 1.4684397e-07 -9.5626928e-07 2.619761e-06 -1.2229598e-06 -0.0065635141 0 11037900 -0.0065635157 -0.0065635157 1.443048e-07 -9.3743054e-07 2.5686654e-06 -1.1983204e-06 -0.0065635157 0 11038000 -0.0065635173 -0.0065635173 1.4180705e-07 -9.1912095e-07 2.5189686e-06 -1.1744265e-06 -0.0065635173 0 11038100 -0.0065635188 -0.0065635188 1.3935137e-07 -9.0132247e-07 2.4706256e-06 -1.151249e-06 -0.0065635188 0 11038200 -0.0065635204 -0.0065635204 1.3693822e-07 -8.8401779e-07 2.4235926e-06 -1.1287601e-06 -0.0065635204 0 11038300 -0.0065635219 -0.0065635219 1.3456794e-07 -8.6719026e-07 2.3778275e-06 -1.1069334e-06 -0.0065635219 0 11038400 -0.0065635233 -0.0065635233 1.3224075e-07 -8.5082387e-07 2.3332899e-06 -1.0857438e-06 -0.0065635233 0 11038500 -0.0065635248 -0.0065635248 1.2995675e-07 -8.3490324e-07 2.2899406e-06 -1.0651671e-06 -0.0065635248 0 11038600 -0.0065635262 -0.0065635262 1.2771594e-07 -8.1941354e-07 2.2477418e-06 -1.0451804e-06 -0.0065635262 0 11038700 -0.0065635276 -0.0065635276 1.2551823e-07 -8.0434056e-07 2.2066571e-06 -1.0257618e-06 -0.0065635276 0 11038800 -0.006563529 -0.006563529 1.2336346e-07 -7.896706e-07 2.1666514e-06 -1.0068904e-06 -0.006563529 0 11038900 -0.0065635303 -0.0065635303 1.2125138e-07 -7.7539046e-07 2.1276907e-06 -9.8854611e-07 -0.0065635303 0 11039000 -0.0065635316 -0.0065635316 1.191817e-07 -7.6148744e-07 2.0897423e-06 -9.7070981e-07 -0.0065635316 0 11039100 -0.0065635329 -0.0065635329 1.1715405e-07 -7.4794935e-07 2.0527747e-06 -9.5336322e-07 -0.0065635329 0 11039200 -0.0065635342 -0.0065635342 1.15168e-07 -7.3476442e-07 2.0167573e-06 -9.3648887e-07 -0.0065635342 0 11039300 -0.0065635354 -0.0065635354 1.1322313e-07 -7.2192129e-07 1.9816607e-06 -9.2006997e-07 -0.0065635354 0 11039400 -0.0065635367 -0.0065635367 1.1131891e-07 -7.0940908e-07 1.9474564e-06 -9.0409055e-07 -0.0065635367 0 11039500 -0.0065635379 -0.0065635379 1.0945483e-07 -6.9721728e-07 1.914117e-06 -8.8853523e-07 -0.0065635379 0 11039600 -0.0065635391 -0.0065635391 1.0763031e-07 -6.8533573e-07 1.881616e-06 -8.7338934e-07 -0.0065635391 0 11039700 -0.0065635402 -0.0065635402 1.0584478e-07 -6.737547e-07 1.8499278e-06 -8.5863879e-07 -0.0065635402 0 11039800 -0.0065635414 -0.0065635414 1.0409763e-07 -6.6246475e-07 1.8190277e-06 -8.4427008e-07 -0.0065635414 0 11039900 -0.0065635425 -0.0065635425 1.0238823e-07 -6.5145682e-07 1.7888918e-06 -8.302703e-07 -0.0065635425 0 11040000 -0.0065635436 -0.0065635436 1.0071593e-07 -6.4072218e-07 1.759497e-06 -8.1662702e-07 -0.0065635436 0 11040100 -0.0065635447 -0.0065635447 9.9080098e-08 -6.3025236e-07 1.730821e-06 -8.0332833e-07 -0.0065635447 0 11040200 -0.0065635458 -0.0065635458 9.748006e-08 -6.2003925e-07 1.7028423e-06 -7.9036284e-07 -0.0065635458 0 11040300 -0.0065635469 -0.0065635469 9.591515e-08 -6.1007498e-07 1.67554e-06 -7.7771958e-07 -0.0065635469 0 11040400 -0.0065635479 -0.0065635479 9.4384694e-08 -6.0035199e-07 1.6488941e-06 -7.6538803e-07 -0.0065635479 0 11040500 -0.006563549 -0.006563549 9.2888014e-08 -5.9086297e-07 1.6228851e-06 -7.5335807e-07 -0.006563549 0 11040600 -0.00656355 -0.00656355 9.142443e-08 -5.8160086e-07 1.5974941e-06 -7.4162e-07 -0.00656355 0 11040700 -0.006563551 -0.006563551 8.9993274e-08 -5.7255885e-07 1.5727032e-06 -7.3016449e-07 -0.006563551 0 11040800 -0.006563552 -0.006563552 8.8593851e-08 -5.6373038e-07 1.5484945e-06 -7.1898257e-07 -0.006563552 0 11040900 -0.0065635529 -0.0065635529 8.7225516e-08 -5.5510908e-07 1.5248512e-06 -7.0806561e-07 -0.0065635529 0 11041000 -0.0065635539 -0.0065635539 8.5887569e-08 -5.4668885e-07 1.5017569e-06 -6.9740535e-07 -0.0065635539 0 11041045 -0.0065635543 -0.0065635543 8.5295242e-08 -5.4296374e-07 1.4915393e-06 -6.9268982e-07 -0.0065635543 0 Loop time of 43.4668 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656309073391 -0.0065635543097 -0.00656355431917 Force two-norm initial, final = 6.02556e-05 3.07666e-06 Force max component initial, final = 5.764e-05 7.84849e-07 Final line search alpha, max atom move = 1 7.84849e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.086 | 39.086 | 39.086 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0582 | 1.0582 | 1.0582 | 0.0 | 2.43 Output | 0.0034471 | 0.0034471 | 0.0034471 | 0.0 | 0.01 Modify | 0.092431 | 0.092431 | 0.092431 | 0.0 | 0.21 Other | | 3.226 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11041045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041045 -0.0065574666 -0.0065574666 0.0080407443 0.0006802541 -0.0022775673 0.025719546 -0.0065574666 0 11041100 -0.006557509 -0.006557509 3.2942502e-06 -8.9384209e-05 -0.00014166815 0.00024093511 -0.006557509 0 11041200 -0.0065575353 -0.0065575353 -1.8371535e-07 -4.2278303e-06 1.8392391e-05 -1.4715706e-05 -0.0065575353 0 11041300 -0.0065575602 -0.0065575602 -1.0340524e-07 -4.0802188e-06 1.7925179e-05 -1.4155176e-05 -0.0065575602 0 11041400 -0.0065575837 -0.0065575837 -3.0903511e-08 -3.9206012e-06 1.7352024e-05 -1.3524134e-05 -0.0065575837 0 11041500 -0.0065576059 -0.0065576059 3.4168519e-08 -3.768991e-06 1.6800893e-05 -1.2929396e-05 -0.0065576059 0 11041600 -0.006557627 -0.006557627 9.2452804e-08 -3.6250574e-06 1.6271011e-05 -1.2368595e-05 -0.006557627 0 11041700 -0.0065576469 -0.0065576469 1.4453801e-07 -3.4883374e-06 1.5761447e-05 -1.1839495e-05 -0.0065576469 0 11041800 -0.0065576658 -0.0065576658 1.9096391e-07 -3.3583993e-06 1.5271316e-05 -1.1340025e-05 -0.0065576658 0 11041900 -0.0065576837 -0.0065576837 2.3222544e-07 -3.2348407e-06 1.4799778e-05 -1.0868261e-05 -0.0065576837 0 11042000 -0.0065577007 -0.0065577007 2.6877643e-07 -3.1172867e-06 1.4346031e-05 -1.0422415e-05 -0.0065577007 0 11042100 -0.0065577168 -0.0065577168 3.0103298e-07 -3.0053874e-06 1.3909315e-05 -1.0000829e-05 -0.0065577168 0 11042200 -0.0065577322 -0.0065577322 3.2937661e-07 -2.8988161e-06 1.3488905e-05 -9.6019591e-06 -0.0065577322 0 11042300 -0.0065577468 -0.0065577468 3.5415704e-07 -2.7972679e-06 1.3084111e-05 -9.2243723e-06 -0.0065577468 0 11042400 -0.0065577607 -0.0065577607 3.756949e-07 -2.7004579e-06 1.2694277e-05 -8.8667345e-06 -0.0065577607 0 11042500 -0.006557774 -0.006557774 3.9428409e-07 -2.6081196e-06 1.2318776e-05 -8.5278043e-06 -0.006557774 0 11042600 -0.0065577867 -0.0065577867 4.1019392e-07 -2.5200039e-06 1.1957012e-05 -8.2064262e-06 -0.0065577867 0 11042700 -0.0065577988 -0.0065577988 4.2367122e-07 -2.4358776e-06 1.1608416e-05 -7.9015243e-06 -0.0065577988 0 11042800 -0.0065578103 -0.0065578103 4.3494212e-07 -2.3555223e-06 1.1272444e-05 -7.6120958e-06 -0.0065578103 0 11042900 -0.0065578214 -0.0065578214 4.4421377e-07 -2.2787333e-06 1.0948581e-05 -7.3372063e-06 -0.0065578214 0 11043000 -0.006557832 -0.006557832 4.5167589e-07 -2.2053191e-06 1.0636331e-05 -7.0759845e-06 -0.006557832 0 11043100 -0.0065578421 -0.0065578421 4.5750222e-07 -2.1350997e-06 1.0335224e-05 -6.8276174e-06 -0.0065578421 0 11043200 -0.0065578518 -0.0065578518 4.6185178e-07 -2.0679064e-06 1.0044808e-05 -6.5913464e-06 -0.0065578518 0 11043300 -0.0065578611 -0.0065578611 4.6487014e-07 -2.0035809e-06 9.7646546e-06 -6.3664633e-06 -0.0065578611 0 11043400 -0.0065578701 -0.0065578701 4.6669045e-07 -1.9419742e-06 9.4943521e-06 -6.1523065e-06 -0.0065578701 0 11043500 -0.0065578787 -0.0065578787 4.6743452e-07 -1.8829467e-06 9.233508e-06 -5.9482578e-06 -0.0065578787 0 11043600 -0.0065578869 -0.0065578869 4.672137e-07 -1.8263668e-06 8.9817472e-06 -5.7537394e-06 -0.0065578869 0 11043700 -0.0065578949 -0.0065578949 4.6612979e-07 -1.7721109e-06 8.7387109e-06 -5.5682107e-06 -0.0065578949 0 11043800 -0.0065579025 -0.0065579025 4.6427575e-07 -1.7200626e-06 8.5040559e-06 -5.3911661e-06 -0.0065579025 0 11043900 -0.0065579099 -0.0065579099 4.6173649e-07 -1.6701123e-06 8.2774541e-06 -5.2221323e-06 -0.0065579099 0 11044000 -0.006557917 -0.006557917 4.5858953e-07 -1.6221568e-06 8.0585914e-06 -5.060666e-06 -0.006557917 0 11044100 -0.0065579239 -0.0065579239 4.5490553e-07 -1.5760988e-06 7.8471674e-06 -4.906352e-06 -0.0065579239 0 11044200 -0.0065579305 -0.0065579305 4.5074896e-07 -1.5318466e-06 7.6428945e-06 -4.758801e-06 -0.0065579305 0 11044300 -0.0065579369 -0.0065579369 4.4617853e-07 -1.4893134e-06 7.4454973e-06 -4.6176483e-06 -0.0065579369 0 11044400 -0.0065579431 -0.0065579431 4.4124769e-07 -1.4484178e-06 7.2547122e-06 -4.4825514e-06 -0.0065579431 0 11044500 -0.0065579491 -0.0065579491 4.360051e-07 -1.4090824e-06 7.0702867e-06 -4.3531891e-06 -0.0065579491 0 11044600 -0.0065579549 -0.0065579549 4.3049497e-07 -1.3712344e-06 6.891979e-06 -4.2292597e-06 -0.0065579549 0 11044700 -0.0065579606 -0.0065579606 4.2475746e-07 -1.3348048e-06 6.7195572e-06 -4.1104801e-06 -0.0065579606 0 11044800 -0.006557966 -0.006557966 4.1882899e-07 -1.2997286e-06 6.5527994e-06 -3.9965838e-06 -0.006557966 0 11044900 -0.0065579713 -0.0065579713 4.1274263e-07 -1.2659439e-06 6.3914926e-06 -3.8873207e-06 -0.0065579713 0 11045000 -0.0065579764 -0.0065579764 4.0652823e-07 -1.2333926e-06 6.2354327e-06 -3.7824554e-06 -0.0065579764 0 11045100 -0.0065579814 -0.0065579814 4.0021289e-07 -1.2020193e-06 6.0844243e-06 -3.6817663e-06 -0.0065579814 0 11045200 -0.0065579863 -0.0065579863 3.9382097e-07 -1.1717717e-06 5.9382796e-06 -3.5850449e-06 -0.0065579863 0 11045300 -0.006557991 -0.006557991 3.8737455e-07 -1.1426002e-06 5.7968187e-06 -3.4920949e-06 -0.006557991 0 11045400 -0.0065579956 -0.0065579956 3.8089339e-07 -1.1144576e-06 5.659869e-06 -3.4027312e-06 -0.0065579956 0 11045500 -0.0065580001 -0.0065580001 3.7439533e-07 -1.0872994e-06 5.5272649e-06 -3.3167795e-06 -0.0065580001 0 11045600 -0.0065580044 -0.0065580044 3.6789632e-07 -1.0610833e-06 5.3988475e-06 -3.2340752e-06 -0.0065580044 0 11045700 -0.0065580086 -0.0065580086 3.6141065e-07 -1.035769e-06 5.2744642e-06 -3.1544633e-06 -0.0065580086 0 11045800 -0.0065580128 -0.0065580128 3.5495107e-07 -1.0113182e-06 5.1539686e-06 -3.0777972e-06 -0.0065580128 0 11045900 -0.0065580168 -0.0065580168 3.485289e-07 -9.876948e-07 5.0372201e-06 -3.0039386e-06 -0.0065580168 0 11046000 -0.0065580207 -0.0065580207 3.4215423e-07 -9.6486419e-07 4.9240839e-06 -2.932757e-06 -0.0065580207 0 11046100 -0.0065580246 -0.0065580246 3.3583591e-07 -9.4279359e-07 4.8144303e-06 -2.8641289e-06 -0.0065580246 0 11046200 -0.0065580283 -0.0065580283 3.2958177e-07 -9.2145179e-07 4.7081347e-06 -2.7979376e-06 -0.0065580283 0 11046300 -0.006558032 -0.006558032 3.2339866e-07 -9.008091e-07 4.6050776e-06 -2.7340726e-06 -0.006558032 0 11046400 -0.0065580356 -0.0065580356 3.1729255e-07 -8.8083719e-07 4.5051442e-06 -2.6724294e-06 -0.0065580356 0 11046500 -0.0065580391 -0.0065580391 3.1126858e-07 -8.6150917e-07 4.408224e-06 -2.6129091e-06 -0.0065580391 0 11046600 -0.0065580425 -0.0065580425 3.0533117e-07 -8.4279936e-07 4.3142109e-06 -2.555418e-06 -0.0065580425 0 11046700 -0.0065580459 -0.0065580459 2.9948408e-07 -8.2468328e-07 4.2230029e-06 -2.4998674e-06 -0.0065580459 0 11046800 -0.0065580491 -0.0065580491 2.9373047e-07 -8.0713762e-07 4.1345021e-06 -2.446173e-06 -0.0065580491 0 11046900 -0.0065580524 -0.0065580524 2.8807292e-07 -7.9014013e-07 4.0486141e-06 -2.3942552e-06 -0.0065580524 0 11047000 -0.0065580555 -0.0065580555 2.8251354e-07 -7.7366958e-07 3.9652483e-06 -2.3440381e-06 -0.0065580555 0 11047100 -0.0065580586 -0.0065580586 2.7705401e-07 -7.577057e-07 3.8843176e-06 -2.2954499e-06 -0.0065580586 0 11047200 -0.0065580616 -0.0065580616 2.7169556e-07 -7.4222915e-07 3.8057383e-06 -2.2484224e-06 -0.0065580616 0 11047300 -0.0065580646 -0.0065580646 2.6643909e-07 -7.2722144e-07 3.7294295e-06 -2.2028908e-06 -0.0065580646 0 11047400 -0.0065580675 -0.0065580675 2.6128517e-07 -7.1266492e-07 3.6553138e-06 -2.1587934e-06 -0.0065580675 0 11047500 -0.0065580703 -0.0065580703 2.5623404e-07 -6.985427e-07 3.5833165e-06 -2.1160717e-06 -0.0065580703 0 11047600 -0.0065580731 -0.0065580731 2.5128571e-07 -6.8483865e-07 3.5133658e-06 -2.0746701e-06 -0.0065580731 0 11047700 -0.0065580759 -0.0065580759 2.4643996e-07 -6.7153733e-07 3.4453927e-06 -2.0345354e-06 -0.0065580759 0 11047800 -0.0065580786 -0.0065580786 2.4169631e-07 -6.5862398e-07 3.3793304e-06 -1.9956175e-06 -0.0065580786 0 11047900 -0.0065580813 -0.0065580813 2.3705417e-07 -6.4608448e-07 3.315115e-06 -1.957868e-06 -0.0065580813 0 11048000 -0.0065580839 -0.0065580839 2.325127e-07 -6.3390528e-07 3.2526848e-06 -1.9212415e-06 -0.0065580839 0 11048100 -0.0065580864 -0.0065580864 2.2807097e-07 -6.2207344e-07 3.1919805e-06 -1.8856942e-06 -0.0065580864 0 11048200 -0.0065580889 -0.0065580889 2.237279e-07 -6.1057655e-07 3.1329448e-06 -1.8511846e-06 -0.0065580889 0 11048300 -0.0065580914 -0.0065580914 2.194823e-07 -5.9940272e-07 3.0755227e-06 -1.8176731e-06 -0.0065580914 0 11048400 -0.0065580939 -0.0065580939 2.1533289e-07 -5.8854056e-07 3.0196611e-06 -1.7851219e-06 -0.0065580939 0 11048500 -0.0065580963 -0.0065580963 2.1127828e-07 -5.7797916e-07 2.965309e-06 -1.753495e-06 -0.0065580963 0 11048600 -0.0065580986 -0.0065580986 2.0731704e-07 -5.6770803e-07 2.912417e-06 -1.7227578e-06 -0.0065580986 0 11048700 -0.0065581009 -0.0065581009 2.0344766e-07 -5.5771712e-07 2.8609377e-06 -1.6928775e-06 -0.0065581009 0 11048800 -0.0065581032 -0.0065581032 1.9966859e-07 -5.479968e-07 2.8108253e-06 -1.6638228e-06 -0.0065581032 0 11048900 -0.0065581055 -0.0065581055 1.9597822e-07 -5.3853782e-07 2.7620359e-06 -1.6355634e-06 -0.0065581055 0 11049000 -0.0065581077 -0.0065581077 1.9237493e-07 -5.2933129e-07 2.7145269e-06 -1.6080709e-06 -0.0065581077 0 11049100 -0.0065581099 -0.0065581099 1.8885704e-07 -5.203687e-07 2.6682574e-06 -1.5813176e-06 -0.0065581099 0 11049200 -0.006558112 -0.006558112 1.8542288e-07 -5.1164186e-07 2.6231879e-06 -1.5552774e-06 -0.006558112 0 11049300 -0.0065581141 -0.0065581141 1.8207077e-07 -5.031429e-07 2.5792802e-06 -1.529925e-06 -0.0065581141 0 11049400 -0.0065581162 -0.0065581162 1.7879898e-07 -4.9486425e-07 2.5364977e-06 -1.5052365e-06 -0.0065581162 0 11049500 -0.0065581183 -0.0065581183 1.7560584e-07 -4.8679866e-07 2.494805e-06 -1.4811888e-06 -0.0065581183 0 11049600 -0.0065581203 -0.0065581203 1.7248962e-07 -4.7893914e-07 2.4541678e-06 -1.4577598e-06 -0.0065581203 0 11049700 -0.0065581223 -0.0065581223 1.6944863e-07 -4.7127898e-07 2.4145533e-06 -1.4349284e-06 -0.0065581223 0 11049800 -0.0065581243 -0.0065581243 1.6648117e-07 -4.6381171e-07 2.3759296e-06 -1.4126743e-06 -0.0065581243 0 11049900 -0.0065581262 -0.0065581262 1.6358558e-07 -4.5653112e-07 2.338266e-06 -1.3909781e-06 -0.0065581262 0 11050000 -0.0065581281 -0.0065581281 1.6076019e-07 -4.4943125e-07 2.3015329e-06 -1.3698211e-06 -0.0065581281 0 11050100 -0.00655813 -0.00655813 1.5800334e-07 -4.4250633e-07 2.2657018e-06 -1.3491854e-06 -0.00655813 0 11050200 -0.0065581319 -0.0065581319 1.5531341e-07 -4.3575082e-07 2.230745e-06 -1.3290539e-06 -0.0065581319 0 11050300 -0.0065581337 -0.0065581337 1.5268879e-07 -4.2915939e-07 2.1966359e-06 -1.3094101e-06 -0.0065581337 0 11050400 -0.0065581355 -0.0065581355 1.501279e-07 -4.2272691e-07 2.1633488e-06 -1.2902382e-06 -0.0065581355 0 11050500 -0.0065581373 -0.0065581373 1.4762917e-07 -4.1644843e-07 2.1308589e-06 -1.2715229e-06 -0.0065581373 0 11050600 -0.0065581391 -0.0065581391 1.4519107e-07 -4.1031918e-07 2.0991421e-06 -1.2532498e-06 -0.0065581391 0 11050700 -0.0065581408 -0.0065581408 1.4281207e-07 -4.0433458e-07 2.0681754e-06 -1.2354046e-06 -0.0065581408 0 11050800 -0.0065581426 -0.0065581426 1.4049072e-07 -3.9849019e-07 2.0379363e-06 -1.217974e-06 -0.0065581426 0 11050900 -0.0065581443 -0.0065581443 1.3822554e-07 -3.9278176e-07 2.0084033e-06 -1.200945e-06 -0.0065581443 0 11051000 -0.0065581459 -0.0065581459 1.360151e-07 -3.8720516e-07 1.9795555e-06 -1.184305e-06 -0.0065581459 0 11051045 -0.0065581467 -0.0065581467 1.3503788e-07 -3.8473765e-07 1.9667921e-06 -1.1769408e-06 -0.0065581467 0 Loop time of 43.673 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655746658944 -0.00655814667841 -0.00655814669502 Force two-norm initial, final = 7.02694e-05 4.07592e-06 Force max component initial, final = 6.79089e-05 1.03576e-06 Final line search alpha, max atom move = 1 1.03576e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0494 | 1.0494 | 1.0494 | 0.0 | 2.40 Output | 0.06056 | 0.06056 | 0.06056 | 0.0 | 0.14 Modify | 0.051647 | 0.051647 | 0.051647 | 0.0 | 0.12 Other | | 3.279 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11051045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11051045 -0.0065517753 -0.0065517753 0.008522046 -0.00051674846 -0.0015348657 0.027617752 -0.0065517753 0 11051100 -0.0065518242 -0.0065518242 4.2532306e-06 -0.00013032411 -0.0001101101 0.0002531939 -0.0065518242 0 11051200 -0.006551855 -0.006551855 3.5148484e-07 -1.0346808e-06 2.0813124e-05 -1.8723988e-05 -0.006551855 0 11051300 -0.0065518841 -0.0065518841 4.2302636e-07 -8.9506922e-07 2.0164416e-05 -1.8000267e-05 -0.0065518841 0 11051400 -0.0065519116 -0.0065519116 4.8635404e-07 -8.3816366e-07 1.9506045e-05 -1.7208819e-05 -0.0065519116 0 11051500 -0.0065519376 -0.0065519376 5.4180538e-07 -7.8556742e-07 1.887408e-05 -1.6463096e-05 -0.0065519376 0 11051600 -0.0065519622 -0.0065519622 5.9011182e-07 -7.3685912e-07 1.8267274e-05 -1.576008e-05 -0.0065519622 0 11051700 -0.0065519856 -0.0065519856 6.3194143e-07 -6.9173428e-07 1.7684482e-05 -1.5096923e-05 -0.0065519856 0 11051800 -0.0065520078 -0.0065520078 6.6790405e-07 -6.4991339e-07 1.7124617e-05 -1.4470992e-05 -0.0065520078 0 11051900 -0.0065520288 -0.0065520288 6.9855644e-07 -6.1113957e-07 1.658665e-05 -1.3879841e-05 -0.0065520288 0 11052000 -0.0065520489 -0.0065520489 7.2440671e-07 -5.7517674e-07 1.6069603e-05 -1.3321207e-05 -0.0065520489 0 11052100 -0.0065520679 -0.0065520679 7.4591864e-07 -5.4180778e-07 1.5572549e-05 -1.2792985e-05 -0.0065520679 0 11052200 -0.0065520861 -0.0065520861 7.6351538e-07 -5.1083303e-07 1.5094606e-05 -1.2293227e-05 -0.0065520861 0 11052300 -0.0065521034 -0.0065521034 7.7758301e-07 -4.8206881e-07 1.4634936e-05 -1.1820119e-05 -0.0065521034 0 11052400 -0.0065521199 -0.0065521199 7.8847368e-07 -4.553461e-07 1.4192745e-05 -1.1371978e-05 -0.0065521199 0 11052500 -0.0065521356 -0.0065521356 7.9650852e-07 -4.305093e-07 1.3767275e-05 -1.094724e-05 -0.0065521356 0 11052600 -0.0065521507 -0.0065521507 8.0198029e-07 -4.0741518e-07 1.3357806e-05 -1.054445e-05 -0.0065521507 0 11052700 -0.0065521651 -0.0065521651 8.0515582e-07 -3.8593182e-07 1.2963654e-05 -1.0162255e-05 -0.0065521651 0 11052800 -0.0065521789 -0.0065521789 8.0627823e-07 -3.6593768e-07 1.2584166e-05 -9.7993933e-06 -0.0065521789 0 11052900 -0.0065521921 -0.0065521921 8.0556892e-07 -3.4732082e-07 1.221872e-05 -9.4546928e-06 -0.0065521921 0 11053000 -0.0065522048 -0.0065522048 8.0322948e-07 -3.2997805e-07 1.1866726e-05 -9.12706e-06 -0.0065522048 0 11053100 -0.006552217 -0.006552217 7.9944334e-07 -3.1381422e-07 1.152762e-05 -8.8154761e-06 -0.006552217 0 11053200 -0.0065522287 -0.0065522287 7.9437736e-07 -2.9874167e-07 1.1200865e-05 -8.5189908e-06 -0.0065522287 0 11053300 -0.00655224 -0.00655224 7.8818321e-07 -2.8467946e-07 1.0885947e-05 -8.2367177e-06 -0.00655224 0 11053400 -0.0065522508 -0.0065522508 7.8099868e-07 -2.71553e-07 1.0582378e-05 -7.9678292e-06 -0.0065522508 0 11053500 -0.0065522612 -0.0065522612 7.7294892e-07 -2.5929342e-07 1.0289693e-05 -7.7115527e-06 -0.0065522612 0 11053600 -0.0065522713 -0.0065522713 7.6414744e-07 -2.4783718e-07 1.0007446e-05 -7.4671662e-06 -0.0065522713 0 11053700 -0.006552281 -0.006552281 7.5469718e-07 -2.3712561e-07 9.735212e-06 -7.2339949e-06 -0.006552281 0 11053800 -0.0065522904 -0.0065522904 7.4469139e-07 -2.2710453e-07 9.4725864e-06 -7.0114077e-06 -0.0065522904 0 11053900 -0.0065522995 -0.0065522995 7.3421445e-07 -2.1772394e-07 9.2191815e-06 -6.7988143e-06 -0.0065522995 0 11054000 -0.0065523082 -0.0065523082 7.2334266e-07 -2.0893761e-07 8.9746274e-06 -6.5956618e-06 -0.0065523082 0 11054100 -0.0065523167 -0.0065523167 7.1214497e-07 -2.0070282e-07 8.7385707e-06 -6.4014329e-06 -0.0065523167 0 11054200 -0.0065523249 -0.0065523249 7.0068353e-07 -1.9298012e-07 8.5106733e-06 -6.2156426e-06 -0.0065523249 0 11054300 -0.0065523329 -0.0065523329 6.8901435e-07 -1.8573302e-07 8.2906124e-06 -6.0378364e-06 -0.0065523329 0 11054400 -0.0065523406 -0.0065523406 6.7718784e-07 -1.7892778e-07 8.0780792e-06 -5.8675879e-06 -0.0065523406 0 11054500 -0.0065523481 -0.0065523481 6.6524926e-07 -1.7253319e-07 7.8727783e-06 -5.7044973e-06 -0.0065523481 0 11054600 -0.0065523553 -0.0065523553 6.5323917e-07 -1.665204e-07 7.6744271e-06 -5.5481892e-06 -0.0065523553 0 11054700 -0.0065523624 -0.0065523624 6.4119391e-07 -1.6086266e-07 7.4827553e-06 -5.3983109e-06 -0.0065523624 0 11054800 -0.0065523693 -0.0065523693 6.291459e-07 -1.5553531e-07 7.2975042e-06 -5.2545312e-06 -0.0065523693 0 11054900 -0.006552376 -0.006552376 6.1712402e-07 -1.5051541e-07 7.1184262e-06 -5.1165387e-06 -0.006552376 0 11055000 -0.0065523825 -0.0065523825 6.0515392e-07 -1.4578179e-07 6.9452842e-06 -4.9840407e-06 -0.0065523825 0 11055100 -0.0065523888 -0.0065523888 5.9325832e-07 -1.4131482e-07 6.7778512e-06 -4.8567614e-06 -0.0065523888 0 11055200 -0.006552395 -0.006552395 5.8145727e-07 -1.3709631e-07 6.6159098e-06 -4.7344416e-06 -0.006552395 0 11055300 -0.006552401 -0.006552401 5.6976839e-07 -1.3310939e-07 6.4592516e-06 -4.616837e-06 -0.006552401 0 11055400 -0.0065524069 -0.0065524069 5.5820709e-07 -1.2933847e-07 6.3076772e-06 -4.5037174e-06 -0.0065524069 0 11055500 -0.0065524126 -0.0065524126 5.4678677e-07 -1.2576904e-07 6.1609953e-06 -4.3948659e-06 -0.0065524126 0 11055600 -0.0065524182 -0.0065524182 5.3551903e-07 -1.2238768e-07 6.0190226e-06 -4.2900779e-06 -0.0065524182 0 11055700 -0.0065524237 -0.0065524237 5.2441381e-07 -1.1918192e-07 5.8815836e-06 -4.1891602e-06 -0.0065524237 0 11055800 -0.0065524291 -0.0065524291 5.1347955e-07 -1.161402e-07 5.7485096e-06 -4.0919307e-06 -0.0065524291 0 11055900 -0.0065524343 -0.0065524343 5.0272337e-07 -1.1325179e-07 5.6196392e-06 -3.9982173e-06 -0.0065524343 0 11056000 -0.0065524394 -0.0065524394 4.9215115e-07 -1.1050673e-07 5.4948175e-06 -3.9078573e-06 -0.0065524394 0 11056100 -0.0065524444 -0.0065524444 4.8176765e-07 -1.0789576e-07 5.3738958e-06 -3.8206971e-06 -0.0065524444 0 11056200 -0.0065524493 -0.0065524493 4.7157668e-07 -1.0541027e-07 5.2567316e-06 -3.7365913e-06 -0.0065524493 0 11056300 -0.0065524541 -0.0065524541 4.6158112e-07 -1.0304232e-07 5.1431881e-06 -3.6554024e-06 -0.0065524541 0 11056400 -0.0065524589 -0.0065524589 4.5178309e-07 -1.0078444e-07 5.0331339e-06 -3.5770002e-06 -0.0065524589 0 11056500 -0.0065524635 -0.0065524635 4.4218394e-07 -9.862973e-08 4.9264431e-06 -3.5012616e-06 -0.0065524635 0 11056600 -0.006552468 -0.006552468 4.3278441e-07 -9.6571787e-08 4.8229946e-06 -3.4280696e-06 -0.006552468 0 11056700 -0.0065524725 -0.0065524725 4.2358466e-07 -9.4604641e-08 4.7226723e-06 -3.3573137e-06 -0.0065524725 0 11056800 -0.0065524768 -0.0065524768 4.1458435e-07 -9.2722712e-08 4.6253647e-06 -3.2888889e-06 -0.0065524768 0 11056900 -0.0065524811 -0.0065524811 4.0578263e-07 -9.0920848e-08 4.5309645e-06 -3.2226957e-06 -0.0065524811 0 11057000 -0.0065524853 -0.0065524853 3.971783e-07 -8.9194221e-08 4.4393688e-06 -3.1586397e-06 -0.0065524853 0 11057100 -0.0065524895 -0.0065524895 3.887698e-07 -8.7538338e-08 4.3504789e-06 -3.0966311e-06 -0.0065524895 0 11057200 -0.0065524935 -0.0065524935 3.8055524e-07 -8.5949026e-08 4.2641996e-06 -3.0365848e-06 -0.0065524935 0 11057300 -0.0065524975 -0.0065524975 3.7253244e-07 -8.4422388e-08 4.1804397e-06 -2.97842e-06 -0.0065524975 0 11057400 -0.0065525014 -0.0065525014 3.6469904e-07 -8.2954777e-08 4.0991114e-06 -2.9220595e-06 -0.0065525014 0 11057500 -0.0065525053 -0.0065525053 3.570524e-07 -8.1542815e-08 4.0201303e-06 -2.8674303e-06 -0.0065525053 0 11057600 -0.0065525091 -0.0065525091 3.4958975e-07 -8.0183334e-08 3.9434154e-06 -2.8144628e-06 -0.0065525091 0 11057700 -0.0065525128 -0.0065525128 3.4230817e-07 -7.8873369e-08 3.8688887e-06 -2.7630908e-06 -0.0065525128 0 11057800 -0.0065525165 -0.0065525165 3.3520459e-07 -7.7610173e-08 3.7964751e-06 -2.7132512e-06 -0.0065525165 0 11057900 -0.0065525201 -0.0065525201 3.2827585e-07 -7.6391161e-08 3.7261026e-06 -2.6648839e-06 -0.0065525201 0 11058000 -0.0065525237 -0.0065525237 3.2151871e-07 -7.5213943e-08 3.6577018e-06 -2.6179317e-06 -0.0065525237 0 11058100 -0.0065525272 -0.0065525272 3.1492984e-07 -7.407625e-08 3.5912058e-06 -2.57234e-06 -0.0065525272 0 11058200 -0.0065525307 -0.0065525307 3.0850589e-07 -7.2975981e-08 3.5265506e-06 -2.5280569e-06 -0.0065525307 0 11058300 -0.0065525341 -0.0065525341 3.0224344e-07 -7.1911164e-08 3.4636743e-06 -2.4850328e-06 -0.0065525341 0 11058400 -0.0065525374 -0.0065525374 2.9613907e-07 -7.087997e-08 3.4025173e-06 -2.4432201e-06 -0.0065525374 0 11058500 -0.0065525407 -0.0065525407 2.9018932e-07 -6.9880661e-08 3.3430225e-06 -2.4025739e-06 -0.0065525407 0 11058600 -0.006552544 -0.006552544 2.8439076e-07 -6.8911612e-08 3.2851347e-06 -2.3630509e-06 -0.006552544 0 11058700 -0.0065525472 -0.0065525472 2.7873995e-07 -6.7971318e-08 3.2288009e-06 -2.3246098e-06 -0.0065525472 0 11058800 -0.0065525504 -0.0065525504 2.7323345e-07 -6.7058354e-08 3.1739699e-06 -2.2872113e-06 -0.0065525504 0 11058900 -0.0065525535 -0.0065525535 2.6786787e-07 -6.6171392e-08 3.1205926e-06 -2.2508176e-06 -0.0065525535 0 11059000 -0.0065525566 -0.0065525566 2.6263982e-07 -6.530917e-08 3.0686215e-06 -2.2153929e-06 -0.0065525566 0 11059100 -0.0065525597 -0.0065525597 2.5754596e-07 -6.4470521e-08 3.0180109e-06 -2.1809025e-06 -0.0065525597 0 11059200 -0.0065525627 -0.0065525627 2.5258299e-07 -6.3654344e-08 2.9687169e-06 -2.1473136e-06 -0.0065525627 0 11059300 -0.0065525657 -0.0065525657 2.4774765e-07 -6.2859582e-08 2.9206971e-06 -2.1145946e-06 -0.0065525657 0 11059400 -0.0065525686 -0.0065525686 2.430367e-07 -6.2085294e-08 2.8739106e-06 -2.0827152e-06 -0.0065525686 0 11059500 -0.0065525715 -0.0065525715 2.38447e-07 -6.1330537e-08 2.828318e-06 -2.0516465e-06 -0.0065525715 0 11059600 -0.0065525743 -0.0065525743 2.3397541e-07 -6.0594462e-08 2.7838814e-06 -2.0213607e-06 -0.0065525743 0 11059700 -0.0065525772 -0.0065525772 2.2961888e-07 -5.9876241e-08 2.7405642e-06 -1.9918313e-06 -0.0065525772 0 11059800 -0.00655258 -0.00655258 2.2537441e-07 -5.917512e-08 2.6983312e-06 -1.9630328e-06 -0.00655258 0 11059900 -0.0065525827 -0.0065525827 2.2123902e-07 -5.8490374e-08 2.6571482e-06 -1.9349408e-06 -0.0065525827 0 11060000 -0.0065525854 -0.0065525854 2.1720985e-07 -5.7821334e-08 2.6169826e-06 -1.9075317e-06 -0.0065525854 0 11060100 -0.0065525881 -0.0065525881 2.1328405e-07 -5.7167337e-08 2.5778026e-06 -1.8807831e-06 -0.0065525881 0 11060200 -0.0065525908 -0.0065525908 2.0945886e-07 -5.6527788e-08 2.5395777e-06 -1.8546734e-06 -0.0065525908 0 11060300 -0.0065525934 -0.0065525934 2.0573157e-07 -5.5902108e-08 2.5022786e-06 -1.8291818e-06 -0.0065525934 0 11060400 -0.006552596 -0.006552596 2.0209953e-07 -5.5289755e-08 2.4658767e-06 -1.8042884e-06 -0.006552596 0 11060500 -0.0065525986 -0.0065525986 1.9856014e-07 -5.469024e-08 2.4303447e-06 -1.7799741e-06 -0.0065525986 0 11060600 -0.0065526011 -0.0065526011 1.9511089e-07 -5.4103044e-08 2.3956562e-06 -1.7562205e-06 -0.0065526011 0 11060700 -0.0065526036 -0.0065526036 1.9174928e-07 -5.3527735e-08 2.3617854e-06 -1.7330099e-06 -0.0065526036 0 11060800 -0.0065526061 -0.0065526061 1.8847294e-07 -5.2963863e-08 2.328708e-06 -1.7103253e-06 -0.0065526061 0 11060900 -0.0065526086 -0.0065526086 1.852795e-07 -5.2411034e-08 2.2963999e-06 -1.6881504e-06 -0.0065526086 0 11061000 -0.006552611 -0.006552611 1.8216667e-07 -5.1868845e-08 2.2648383e-06 -1.6664694e-06 -0.006552611 0 11061045 -0.0065526121 -0.0065526121 1.8079161e-07 -5.1628229e-08 2.2508731e-06 -1.65687e-06 -0.0065526121 0 Loop time of 43.6607 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655177525499 -0.00655261204322 -0.00655261206725 Force two-norm initial, final = 7.53442e-05 4.90175e-06 Force max component initial, final = 7.2957e-05 1.21315e-06 Final line search alpha, max atom move = 1 1.21315e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.43 Output | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.10 Modify | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.12 Other | | 3.312 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11061045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11061045 -0.0065463783 -0.0065463783 0.0084639644 -0.0013976379 -0.00096483053 0.027754362 -0.0065463783 0 11061100 -0.0065464281 -0.0065464281 5.0745438e-06 -0.00015069123 -8.3618945e-05 0.0002495338 -0.0065464281 0 11061200 -0.0065464596 -0.0065464596 1.0180941e-06 2.7352164e-06 2.1174494e-05 -2.0855428e-05 -0.0065464596 0 11061300 -0.0065464895 -0.0065464895 1.065037e-06 2.803604e-06 2.0447683e-05 -2.0056176e-05 -0.0065464895 0 11061400 -0.0065465177 -0.0065465177 1.1047883e-06 2.733603e-06 1.9776149e-05 -1.9195387e-05 -0.0065465177 0 11061500 -0.0065465445 -0.0065465445 1.1375732e-06 2.664603e-06 1.9132076e-05 -1.8383959e-05 -0.0065465445 0 11061600 -0.0065465699 -0.0065465699 1.1640926e-06 2.5969159e-06 1.8513995e-05 -1.7618633e-05 -0.0065465699 0 11061700 -0.0065465941 -0.0065465941 1.1849842e-06 2.5305876e-06 1.7920703e-05 -1.6896338e-05 -0.0065465941 0 11061800 -0.006546617 -0.006546617 1.200828e-06 2.4656537e-06 1.7351063e-05 -1.6214233e-05 -0.006546617 0 11061900 -0.0065466389 -0.0065466389 1.2121513e-06 2.4021407e-06 1.6803997e-05 -1.5569684e-05 -0.0065466389 0 11062000 -0.0065466597 -0.0065466597 1.2194331e-06 2.3400673e-06 1.6278483e-05 -1.496025e-05 -0.0065466597 0 11062100 -0.0065466795 -0.0065466795 1.2231091e-06 2.2794455e-06 1.5773549e-05 -1.4383667e-05 -0.0065466795 0 11062200 -0.0065466985 -0.0065466985 1.2235745e-06 2.220281e-06 1.5288276e-05 -1.3837834e-05 -0.0065466985 0 11062300 -0.0065467166 -0.0065467166 1.2211885e-06 2.1625742e-06 1.482179e-05 -1.3320799e-05 -0.0065467166 0 11062400 -0.0065467339 -0.0065467339 1.216277e-06 2.1063208e-06 1.4373261e-05 -1.2830751e-05 -0.0065467339 0 11062500 -0.0065467505 -0.0065467505 1.2091356e-06 2.0515124e-06 1.3941901e-05 -1.2366006e-05 -0.0065467505 0 11062600 -0.0065467663 -0.0065467663 1.2000323e-06 1.9981371e-06 1.3526958e-05 -1.1924999e-05 -0.0065467663 0 11062700 -0.0065467816 -0.0065467816 1.18921e-06 1.9461797e-06 1.3127722e-05 -1.1506271e-05 -0.0065467816 0 11062800 -0.0065467962 -0.0065467962 1.1768887e-06 1.8956226e-06 1.2743512e-05 -1.1108469e-05 -0.0065467962 0 11062900 -0.0065468102 -0.0065468102 1.1632674e-06 1.8464458e-06 1.2373685e-05 -1.0730329e-05 -0.0065468102 0 11063000 -0.0065468237 -0.0065468237 1.1485261e-06 1.7986273e-06 1.2017625e-05 -1.0370674e-05 -0.0065468237 0 11063100 -0.0065468367 -0.0065468367 1.1328275e-06 1.7521437e-06 1.1674749e-05 -1.002841e-05 -0.0065468367 0 11063200 -0.0065468493 -0.0065468493 1.1163183e-06 1.7069699e-06 1.1344498e-05 -9.7025127e-06 -0.0065468493 0 11063300 -0.0065468614 -0.0065468614 1.0991309e-06 1.66308e-06 1.1026341e-05 -9.3920286e-06 -0.0065468614 0 11063400 -0.006546873 -0.006546873 1.0813846e-06 1.6204472e-06 1.0719774e-05 -9.096067e-06 -0.006546873 0 11063500 -0.0065468843 -0.0065468843 1.0631866e-06 1.5790439e-06 1.0424312e-05 -8.8137961e-06 -0.0065468843 0 11063600 -0.0065468952 -0.0065468952 1.0446334e-06 1.5388421e-06 1.0139497e-05 -8.5444386e-06 -0.0065468952 0 11063700 -0.0065469057 -0.0065469057 1.0258114e-06 1.4998132e-06 9.8648887e-06 -8.2872677e-06 -0.0065469057 0 11063800 -0.0065469159 -0.0065469159 1.0067981e-06 1.4619287e-06 9.6000692e-06 -8.0416037e-06 -0.0065469159 0 11063900 -0.0065469258 -0.0065469258 9.8766263e-07 1.4251599e-06 9.3446385e-06 -7.8068105e-06 -0.0065469258 0 11064000 -0.0065469354 -0.0065469354 9.6846687e-07 1.389478e-06 9.0982151e-06 -7.5822924e-06 -0.0065469354 0 11064100 -0.0065469447 -0.0065469447 9.4926577e-07 1.3548543e-06 8.8604345e-06 -7.3674916e-06 -0.0065469447 0 11064200 -0.0065469537 -0.0065469537 9.3010814e-07 1.3212605e-06 8.6309489e-06 -7.161885e-06 -0.0065469537 0 11064300 -0.0065469625 -0.0065469625 9.1103723e-07 1.2886683e-06 8.4094256e-06 -6.9649823e-06 -0.0065469625 0 11064400 -0.0065469711 -0.0065469711 8.9209114e-07 1.2570498e-06 8.1955471e-06 -6.7763235e-06 -0.0065469711 0 11064500 -0.0065469794 -0.0065469794 8.7330342e-07 1.2263776e-06 7.9890095e-06 -6.5954768e-06 -0.0065469794 0 11064600 -0.0065469875 -0.0065469875 8.547034e-07 1.1966244e-06 7.7895226e-06 -6.4220368e-06 -0.0065469875 0 11064700 -0.0065469954 -0.0065469954 8.3631663e-07 1.1677636e-06 7.5968089e-06 -6.2556225e-06 -0.0065469954 0 11064800 -0.0065470031 -0.0065470031 8.1816525e-07 1.139769e-06 7.4106026e-06 -6.0958759e-06 -0.0065470031 0 11064900 -0.0065470106 -0.0065470106 8.0026828e-07 1.1126149e-06 7.23065e-06 -5.9424601e-06 -0.0065470106 0 11065000 -0.0065470179 -0.0065470179 7.8264193e-07 1.0862761e-06 7.056708e-06 -5.7950583e-06 -0.0065470179 0 11065100 -0.0065470251 -0.0065470251 7.6529992e-07 1.0607281e-06 6.8885439e-06 -5.6533723e-06 -0.0065470251 0 11065200 -0.006547032 -0.006547032 7.4825363e-07 1.0359467e-06 6.7259353e-06 -5.5171211e-06 -0.006547032 0 11065300 -0.0065470389 -0.0065470389 7.3151243e-07 1.0119085e-06 6.5686688e-06 -5.38604e-06 -0.0065470389 0 11065400 -0.0065470456 -0.0065470456 7.1508383e-07 9.8859047e-07 6.4165406e-06 -5.2598796e-06 -0.0065470456 0 11065500 -0.0065470521 -0.0065470521 6.9897365e-07 9.6597032e-07 6.2693551e-06 -5.1384044e-06 -0.0065470521 0 11065600 -0.0065470585 -0.0065470585 6.8318626e-07 9.4402626e-07 6.126925e-06 -5.0213925e-06 -0.0065470585 0 11065700 -0.0065470648 -0.0065470648 6.6772468e-07 9.227371e-07 5.9890711e-06 -4.9086342e-06 -0.0065470648 0 11065800 -0.006547071 -0.006547071 6.5259074e-07 9.0208221e-07 5.8556214e-06 -4.7999314e-06 -0.006547071 0 11065900 -0.006547077 -0.006547077 6.3778521e-07 8.8204155e-07 5.7264112e-06 -4.6950971e-06 -0.006547077 0 11066000 -0.0065470829 -0.0065470829 6.2330789e-07 8.6259562e-07 5.6012825e-06 -4.5939544e-06 -0.0065470829 0 11066100 -0.0065470887 -0.0065470887 6.0915779e-07 8.4372551e-07 5.480084e-06 -4.4963361e-06 -0.0065470887 0 11066200 -0.0065470944 -0.0065470944 5.9533313e-07 8.2541283e-07 5.3626704e-06 -4.4020838e-06 -0.0065470944 0 11066300 -0.0065471 -0.0065471 5.818315e-07 8.0763977e-07 5.2489026e-06 -4.3110478e-06 -0.0065471 0 11066400 -0.0065471055 -0.0065471055 5.6864992e-07 7.9038901e-07 5.1386469e-06 -4.2230861e-06 -0.0065471055 0 11066500 -0.0065471109 -0.0065471109 5.5578492e-07 7.7364381e-07 5.0317752e-06 -4.1380643e-06 -0.0065471109 0 11066600 -0.0065471162 -0.0065471162 5.4323255e-07 7.573879e-07 4.9281647e-06 -4.0558549e-06 -0.0065471162 0 11066700 -0.0065471214 -0.0065471214 5.3098854e-07 7.4160551e-07 4.8276972e-06 -3.9763371e-06 -0.0065471214 0 11066800 -0.0065471266 -0.0065471266 5.1904824e-07 7.2628139e-07 4.7302596e-06 -3.8993962e-06 -0.0065471266 0 11066900 -0.0065471316 -0.0065471316 5.0740679e-07 7.1140076e-07 4.6357431e-06 -3.8249234e-06 -0.0065471316 0 11067000 -0.0065471366 -0.0065471366 4.9605906e-07 6.9694931e-07 4.5440433e-06 -3.7528154e-06 -0.0065471366 0 11067100 -0.0065471415 -0.0065471415 4.8499973e-07 6.8291319e-07 4.45506e-06 -3.682974e-06 -0.0065471415 0 11067200 -0.0065471463 -0.0065471463 4.7422334e-07 6.6927896e-07 4.368697e-06 -3.6153059e-06 -0.0065471463 0 11067300 -0.006547151 -0.006547151 4.637243e-07 6.5603367e-07 4.2848617e-06 -3.5497225e-06 -0.006547151 0 11067400 -0.0065471557 -0.0065471557 4.5349694e-07 6.4316476e-07 4.2034654e-06 -3.4861393e-06 -0.0065471557 0 11067500 -0.0065471603 -0.0065471603 4.4353549e-07 6.3066008e-07 4.1244226e-06 -3.4244762e-06 -0.0065471603 0 11067600 -0.0065471649 -0.0065471649 4.3383419e-07 6.185079e-07 4.0476514e-06 -3.3646568e-06 -0.0065471649 0 11067700 -0.0065471693 -0.0065471693 4.2438719e-07 6.0669683e-07 3.973073e-06 -3.3066082e-06 -0.0065471693 0 11067800 -0.0065471737 -0.0065471737 4.1518868e-07 5.9521592e-07 3.9006114e-06 -3.2502613e-06 -0.0065471737 0 11067900 -0.0065471781 -0.0065471781 4.0623284e-07 5.8405452e-07 3.830194e-06 -3.19555e-06 -0.0065471781 0 11068000 -0.0065471824 -0.0065471824 3.9751389e-07 5.7320238e-07 3.7617506e-06 -3.1424113e-06 -0.0065471824 0 11068100 -0.0065471866 -0.0065471866 3.8902608e-07 5.6264959e-07 3.6952139e-06 -3.0907853e-06 -0.0065471866 0 11068200 -0.0065471908 -0.0065471908 3.8076369e-07 5.5238653e-07 3.6305191e-06 -3.0406146e-06 -0.0065471908 0 11068300 -0.0065471949 -0.0065471949 3.7272111e-07 5.4240395e-07 3.5676039e-06 -2.9918445e-06 -0.0065471949 0 11068400 -0.006547199 -0.006547199 3.6489273e-07 5.3269288e-07 3.5064083e-06 -2.944423e-06 -0.006547199 0 11068500 -0.006547203 -0.006547203 3.5727307e-07 5.2324467e-07 3.4468746e-06 -2.8983001e-06 -0.006547203 0 11068600 -0.006547207 -0.006547207 3.4985671e-07 5.1405095e-07 3.3889474e-06 -2.8534282e-06 -0.006547207 0 11068700 -0.0065472109 -0.0065472109 3.426383e-07 5.0510365e-07 3.3325732e-06 -2.8097619e-06 -0.0065472109 0 11068800 -0.0065472148 -0.0065472148 3.3561262e-07 4.9639493e-07 3.2777006e-06 -2.7672576e-06 -0.0065472148 0 11068900 -0.0065472186 -0.0065472186 3.2877449e-07 4.8791727e-07 3.22428e-06 -2.7258738e-06 -0.0065472186 0 11069000 -0.0065472224 -0.0065472224 3.2211889e-07 4.7966337e-07 3.1722638e-06 -2.6855705e-06 -0.0065472224 0 11069100 -0.0065472262 -0.0065472262 3.1564085e-07 4.7162618e-07 3.1216062e-06 -2.6463098e-06 -0.0065472262 0 11069200 -0.0065472299 -0.0065472299 3.0933553e-07 4.6379889e-07 3.0722628e-06 -2.6080551e-06 -0.0065472299 0 11069300 -0.0065472335 -0.0065472335 3.0319819e-07 4.5617493e-07 3.0241911e-06 -2.5707715e-06 -0.0065472335 0 11069400 -0.0065472371 -0.0065472371 2.9722418e-07 4.4874796e-07 2.9773502e-06 -2.5344256e-06 -0.0065472371 0 11069500 -0.0065472407 -0.0065472407 2.9140897e-07 4.415118e-07 2.9317004e-06 -2.4989853e-06 -0.0065472407 0 11069600 -0.0065472442 -0.0065472442 2.8574813e-07 4.3446056e-07 2.8872038e-06 -2.4644199e-06 -0.0065472442 0 11069700 -0.0065472477 -0.0065472477 2.8023734e-07 4.275885e-07 2.8438235e-06 -2.4307e-06 -0.0065472477 0 11069800 -0.0065472512 -0.0065472512 2.7487238e-07 4.2089006e-07 2.8015243e-06 -2.3977972e-06 -0.0065472512 0 11069900 -0.0065472546 -0.0065472546 2.6964915e-07 4.1435991e-07 2.7602721e-06 -2.3656845e-06 -0.0065472546 0 11070000 -0.006547258 -0.006547258 2.6456362e-07 4.0799288e-07 2.7200339e-06 -2.3343359e-06 -0.006547258 0 11070100 -0.0065472613 -0.0065472613 2.5961189e-07 4.0178397e-07 2.6807781e-06 -2.3037264e-06 -0.0065472613 0 11070200 -0.0065472647 -0.0065472647 2.5479016e-07 3.9572834e-07 2.6424741e-06 -2.273832e-06 -0.0065472647 0 11070300 -0.0065472679 -0.0065472679 2.5009472e-07 3.8982134e-07 2.6050925e-06 -2.2446297e-06 -0.0065472679 0 11070400 -0.0065472712 -0.0065472712 2.4552196e-07 3.8405847e-07 2.5686048e-06 -2.2160973e-06 -0.0065472712 0 11070500 -0.0065472744 -0.0065472744 2.4106838e-07 3.7843534e-07 2.5329835e-06 -2.1882137e-06 -0.0065472744 0 11070600 -0.0065472776 -0.0065472776 2.3673057e-07 3.7294778e-07 2.4982024e-06 -2.1609584e-06 -0.0065472776 0 11070700 -0.0065472807 -0.0065472807 2.3250521e-07 3.6759169e-07 2.4642357e-06 -2.1343118e-06 -0.0065472807 0 11070800 -0.0065472839 -0.0065472839 2.2838905e-07 3.6236314e-07 2.4310589e-06 -2.1082549e-06 -0.0065472839 0 11070900 -0.0065472869 -0.0065472869 2.2437899e-07 3.5725834e-07 2.3986481e-06 -2.0827695e-06 -0.0065472869 0 11071000 -0.00654729 -0.00654729 2.2047196e-07 3.5227363e-07 2.3669805e-06 -2.0578383e-06 -0.00654729 0 11071045 -0.0065472914 -0.0065472914 2.1874662e-07 3.5006871e-07 2.3529666e-06 -2.0467955e-06 -0.0065472914 0 Loop time of 43.6074 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654637829951 -0.00654729134012 -0.00654729137044 Force two-norm initial, final = 7.58006e-05 5.50598e-06 Force max component initial, final = 7.33576e-05 1.31677e-06 Final line search alpha, max atom move = 1 1.31677e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.056 | 39.056 | 39.056 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0813 | 1.0813 | 1.0813 | 0.0 | 2.48 Output | 0.019746 | 0.019746 | 0.019746 | 0.0 | 0.05 Modify | 0.051518 | 0.051518 | 0.051518 | 0.0 | 0.12 Other | | 3.399 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11071045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11071045 -0.0065414955 -0.0065414955 0.0079987677 -0.0019380317 -0.00055814646 0.026492481 -0.0065414955 0 11071100 -0.0065415413 -0.0065415413 5.6124839e-06 -0.00015473115 -6.2952113e-05 0.00023452072 -0.0065415413 0 11071200 -0.0065415707 -0.0065415707 1.6463907e-06 6.0016954e-06 1.9979069e-05 -2.1041593e-05 -0.0065415707 0 11071300 -0.0065415986 -0.0065415986 1.6623452e-06 5.9850234e-06 1.9259114e-05 -2.0257102e-05 -0.0065415986 0 11071400 -0.006541625 -0.006541625 1.6729831e-06 5.8051489e-06 1.8631214e-05 -1.9417414e-05 -0.006541625 0 11071500 -0.0065416502 -0.0065416502 1.6783901e-06 5.6311084e-06 1.8029053e-05 -1.8624992e-05 -0.0065416502 0 11071600 -0.0065416741 -0.0065416741 1.6791496e-06 5.4630402e-06 1.7451159e-05 -1.787675e-05 -0.0065416741 0 11071700 -0.0065416968 -0.0065416968 1.6757907e-06 5.3007459e-06 1.6896411e-05 -1.7169785e-05 -0.0065416968 0 11071800 -0.0065417185 -0.0065417185 1.6687924e-06 5.1440307e-06 1.6363751e-05 -1.6501405e-05 -0.0065417185 0 11071900 -0.0065417392 -0.0065417392 1.6585886e-06 4.9927054e-06 1.5852174e-05 -1.5869113e-05 -0.0065417392 0 11072000 -0.006541759 -0.006541759 1.6455719e-06 4.8465856e-06 1.5360726e-05 -1.5270596e-05 -0.006541759 0 11072100 -0.0065417779 -0.0065417779 1.6300971e-06 4.7054921e-06 1.4888505e-05 -1.4703706e-05 -0.0065417779 0 11072200 -0.006541796 -0.006541796 1.6124853e-06 4.5692508e-06 1.4434652e-05 -1.4166446e-05 -0.006541796 0 11072300 -0.0065418134 -0.0065418134 1.5930261e-06 4.4376929e-06 1.3998351e-05 -1.3656965e-05 -0.0065418134 0 11072400 -0.00654183 -0.00654183 1.571981e-06 4.3106545e-06 1.3578828e-05 -1.317354e-05 -0.00654183 0 11072500 -0.006541846 -0.006541846 1.5495859e-06 4.1879767e-06 1.3175348e-05 -1.2714567e-05 -0.006541846 0 11072600 -0.0065418613 -0.0065418613 1.5260531e-06 4.0695057e-06 1.2787211e-05 -1.2278558e-05 -0.0065418613 0 11072700 -0.0065418761 -0.0065418761 1.5015737e-06 3.9550925e-06 1.2413751e-05 -1.1864123e-05 -0.0065418761 0 11072800 -0.0065418903 -0.0065418903 1.4763195e-06 3.8445929e-06 1.2054335e-05 -1.146997e-05 -0.0065418903 0 11072900 -0.006541904 -0.006541904 1.4504447e-06 3.7378675e-06 1.1708361e-05 -1.1094894e-05 -0.006541904 0 11073000 -0.0065419172 -0.0065419172 1.4240875e-06 3.6347814e-06 1.1375254e-05 -1.0737773e-05 -0.0065419172 0 11073100 -0.0065419299 -0.0065419299 1.3973717e-06 3.5352041e-06 1.1054469e-05 -1.0397558e-05 -0.0065419299 0 11073200 -0.0065419423 -0.0065419423 1.3704077e-06 3.43901e-06 1.0745484e-05 -1.0073271e-05 -0.0065419423 0 11073300 -0.0065419542 -0.0065419542 1.3432942e-06 3.3460772e-06 1.0447804e-05 -9.7639984e-06 -0.0065419542 0 11073400 -0.0065419657 -0.0065419657 1.3161188e-06 3.2562883e-06 1.0160956e-05 -9.4688878e-06 -0.0065419657 0 11073500 -0.0065419769 -0.0065419769 1.2889593e-06 3.1695301e-06 9.8844888e-06 -9.1871409e-06 -0.0065419769 0 11073600 -0.0065419877 -0.0065419877 1.2618847e-06 3.0856931e-06 9.6179727e-06 -8.9180118e-06 -0.0065419877 0 11073700 -0.0065419983 -0.0065419983 1.2349556e-06 3.0046718e-06 9.3609975e-06 -8.6608024e-06 -0.0065419983 0 11073800 -0.0065420085 -0.0065420085 1.2082256e-06 2.9263644e-06 9.1131717e-06 -8.4148591e-06 -0.0065420085 0 11073900 -0.0065420184 -0.0065420184 1.1817415e-06 2.8506728e-06 8.8741215e-06 -8.1795698e-06 -0.0065420184 0 11074000 -0.0065420281 -0.0065420281 1.155544e-06 2.7775023e-06 8.6434904e-06 -7.9543607e-06 -0.0065420281 0 11074100 -0.0065420375 -0.0065420375 1.1296685e-06 2.7067618e-06 8.4209376e-06 -7.7386939e-06 -0.0065420375 0 11074200 -0.0065420466 -0.0065420466 1.1041454e-06 2.6383633e-06 8.2061378e-06 -7.5320648e-06 -0.0065420466 0 11074300 -0.0065420555 -0.0065420555 1.0790008e-06 2.5722221e-06 7.9987802e-06 -7.3339998e-06 -0.0065420555 0 11074400 -0.0065420642 -0.0065420642 1.0542567e-06 2.5082566e-06 7.7985676e-06 -7.1440542e-06 -0.0065420642 0 11074500 -0.0065420727 -0.0065420727 1.0299314e-06 2.4463882e-06 7.6052161e-06 -6.96181e-06 -0.0065420727 0 11074600 -0.006542081 -0.006542081 1.0060402e-06 2.3865411e-06 7.4184542e-06 -6.7868747e-06 -0.006542081 0 11074700 -0.0065420891 -0.0065420891 9.8259529e-07 2.3286423e-06 7.2380224e-06 -6.6188789e-06 -0.0065420891 0 11074800 -0.0065420971 -0.0065420971 9.596064e-07 2.2726217e-06 7.0636725e-06 -6.457475e-06 -0.0065420971 0 11074900 -0.0065421048 -0.0065421048 9.370808e-07 2.2184115e-06 6.8951668e-06 -6.3023359e-06 -0.0065421048 0 11075000 -0.0065421124 -0.0065421124 9.1502375e-07 2.1659466e-06 6.7322782e-06 -6.1531536e-06 -0.0065421124 0 11075100 -0.0065421198 -0.0065421198 8.9343861e-07 2.1151643e-06 6.5747893e-06 -6.0096378e-06 -0.0065421198 0 11075200 -0.0065421271 -0.0065421271 8.7232709e-07 2.0660042e-06 6.4224918e-06 -5.8715147e-06 -0.0065421271 0 11075300 -0.0065421342 -0.0065421342 8.516894e-07 2.0184082e-06 6.2751864e-06 -5.7385264e-06 -0.0065421342 0 11075400 -0.0065421412 -0.0065421412 8.3152448e-07 1.9723202e-06 6.1326825e-06 -5.6104292e-06 -0.0065421412 0 11075500 -0.0065421481 -0.0065421481 8.1183008e-07 1.9276865e-06 5.9947971e-06 -5.4869933e-06 -0.0065421481 0 11075600 -0.0065421548 -0.0065421548 7.9260296e-07 1.884455e-06 5.8613553e-06 -5.3680014e-06 -0.0065421548 0 11075700 -0.0065421614 -0.0065421614 7.7383896e-07 1.842576e-06 5.7321893e-06 -5.2532484e-06 -0.0065421614 0 11075800 -0.0065421679 -0.0065421679 7.5553317e-07 1.8020013e-06 5.6071385e-06 -5.1425403e-06 -0.0065421679 0 11075900 -0.0065421743 -0.0065421743 7.3767997e-07 1.7626847e-06 5.4860488e-06 -5.0356936e-06 -0.0065421743 0 11076000 -0.0065421805 -0.0065421805 7.202732e-07 1.7245817e-06 5.3687727e-06 -4.9325347e-06 -0.0065421805 0 11076100 -0.0065421867 -0.0065421867 7.0330617e-07 1.6876493e-06 5.2551685e-06 -4.8328993e-06 -0.0065421867 0 11076200 -0.0065421928 -0.0065421928 6.8677178e-07 1.6518464e-06 5.1451005e-06 -4.7366316e-06 -0.0065421928 0 11076300 -0.0065421987 -0.0065421987 6.7066255e-07 1.6171332e-06 5.0384387e-06 -4.6435842e-06 -0.0065421987 0 11076400 -0.0065422046 -0.0065422046 6.5497075e-07 1.5834715e-06 4.9350581e-06 -4.5536174e-06 -0.0065422046 0 11076500 -0.0065422104 -0.0065422104 6.3968837e-07 1.5508245e-06 4.834839e-06 -4.4665984e-06 -0.0065422104 0 11076600 -0.0065422161 -0.0065422161 6.2480722e-07 1.5191568e-06 4.7376665e-06 -4.3824017e-06 -0.0065422161 0 11076700 -0.0065422217 -0.0065422217 6.1031898e-07 1.4884343e-06 4.6434303e-06 -4.3009076e-06 -0.0065422217 0 11076800 -0.0065422272 -0.0065422272 5.9621522e-07 1.4586241e-06 4.5520246e-06 -4.222003e-06 -0.0065422272 0 11076900 -0.0065422327 -0.0065422327 5.8248744e-07 1.4296947e-06 4.4633478e-06 -4.1455801e-06 -0.0065422327 0 11077000 -0.006542238 -0.006542238 5.6912708e-07 1.4016156e-06 4.3773023e-06 -4.0715366e-06 -0.006542238 0 11077100 -0.0065422433 -0.0065422433 5.5612559e-07 1.3743575e-06 4.2937945e-06 -3.9997752e-06 -0.0065422433 0 11077200 -0.0065422486 -0.0065422486 5.4347445e-07 1.3478922e-06 4.2127344e-06 -3.9302033e-06 -0.0065422486 0 11077300 -0.0065422537 -0.0065422537 5.3116514e-07 1.3221926e-06 4.1340357e-06 -3.8627329e-06 -0.0065422537 0 11077400 -0.0065422588 -0.0065422588 5.1918922e-07 1.2972326e-06 4.0576153e-06 -3.7972802e-06 -0.0065422588 0 11077500 -0.0065422638 -0.0065422638 5.0753831e-07 1.2729869e-06 3.9833936e-06 -3.7337655e-06 -0.0065422638 0 11077600 -0.0065422688 -0.0065422688 4.9620414e-07 1.2494312e-06 3.9112938e-06 -3.6721126e-06 -0.0065422688 0 11077700 -0.0065422737 -0.0065422737 4.8517852e-07 1.2265424e-06 3.8412424e-06 -3.6122492e-06 -0.0065422737 0 11077800 -0.0065422785 -0.0065422785 4.7445338e-07 1.2042978e-06 3.7731685e-06 -3.5541062e-06 -0.0065422785 0 11077900 -0.0065422833 -0.0065422833 4.6402075e-07 1.1826757e-06 3.7070042e-06 -3.4976177e-06 -0.0065422833 0 11078000 -0.006542288 -0.006542288 4.5387283e-07 1.1616554e-06 3.642684e-06 -3.4427209e-06 -0.006542288 0 11078100 -0.0065422927 -0.0065422927 4.4400193e-07 1.1412167e-06 3.580145e-06 -3.3893559e-06 -0.0065422927 0 11078200 -0.0065422973 -0.0065422973 4.3440052e-07 1.1213403e-06 3.5193266e-06 -3.3374653e-06 -0.0065422973 0 11078300 -0.0065423019 -0.0065423019 4.2506119e-07 1.1020074e-06 3.4601708e-06 -3.2869946e-06 -0.0065423019 0 11078400 -0.0065423064 -0.0065423064 4.159767e-07 1.0832002e-06 3.4026214e-06 -3.2378915e-06 -0.0065423064 0 11078500 -0.0065423108 -0.0065423108 4.0713995e-07 1.0649013e-06 3.3466247e-06 -3.1901061e-06 -0.0065423108 0 11078600 -0.0065423152 -0.0065423152 3.9854403e-07 1.0470939e-06 3.2921289e-06 -3.1435907e-06 -0.0065423152 0 11078700 -0.0065423196 -0.0065423196 3.9018213e-07 1.0297621e-06 3.2390839e-06 -3.0982997e-06 -0.0065423196 0 11078800 -0.0065423239 -0.0065423239 3.8204765e-07 1.0128904e-06 3.1874419e-06 -3.0541893e-06 -0.0065423239 0 11078900 -0.0065423282 -0.0065423282 3.7413411e-07 9.9646364e-07 3.1371566e-06 -3.0112179e-06 -0.0065423282 0 11079000 -0.0065423324 -0.0065423324 3.6643522e-07 9.804676e-07 3.0881835e-06 -2.9693454e-06 -0.0065423324 0 11079100 -0.0065423366 -0.0065423366 3.5894481e-07 9.6488832e-07 3.0404797e-06 -2.9285336e-06 -0.0065423366 0 11079200 -0.0065423407 -0.0065423407 3.5165692e-07 9.4971245e-07 2.994004e-06 -2.8887457e-06 -0.0065423407 0 11079300 -0.0065423448 -0.0065423448 3.4456569e-07 9.3492705e-07 2.9487167e-06 -2.8499467e-06 -0.0065423448 0 11079400 -0.0065423489 -0.0065423489 3.3766542e-07 9.2051968e-07 2.9045794e-06 -2.8121028e-06 -0.0065423489 0 11079500 -0.0065423529 -0.0065423529 3.3095062e-07 9.0647833e-07 2.8615554e-06 -2.7751819e-06 -0.0065423529 0 11079600 -0.0065423569 -0.0065423569 3.2441586e-07 8.9279144e-07 2.8196089e-06 -2.7391528e-06 -0.0065423569 0 11079700 -0.0065423608 -0.0065423608 3.1805593e-07 8.7944784e-07 2.7787059e-06 -2.703986e-06 -0.0065423608 0 11079800 -0.0065423647 -0.0065423647 3.1186571e-07 8.6643673e-07 2.7388133e-06 -2.6696529e-06 -0.0065423647 0 11079900 -0.0065423686 -0.0065423686 3.0584028e-07 8.5374775e-07 2.6998992e-06 -2.6361261e-06 -0.0065423686 0 11080000 -0.0065423724 -0.0065423724 2.9997481e-07 8.4137084e-07 2.661933e-06 -2.6033794e-06 -0.0065423724 0 11080100 -0.0065423762 -0.0065423762 2.9426463e-07 8.2929636e-07 2.6248852e-06 -2.5713876e-06 -0.0065423762 0 11080200 -0.0065423799 -0.0065423799 2.8870518e-07 8.1751494e-07 2.5887271e-06 -2.5401265e-06 -0.0065423799 0 11080300 -0.0065423836 -0.0065423836 2.8329207e-07 8.0601759e-07 2.5534314e-06 -2.5095728e-06 -0.0065423836 0 11080400 -0.0065423873 -0.0065423873 2.78021e-07 7.947956e-07 2.5189714e-06 -2.479704e-06 -0.0065423873 0 11080500 -0.006542391 -0.006542391 2.7288783e-07 7.838406e-07 2.4853217e-06 -2.4504988e-06 -0.006542391 0 11080600 -0.0065423946 -0.0065423946 2.6788851e-07 7.7314446e-07 2.4524574e-06 -2.4219364e-06 -0.0065423946 0 11080700 -0.0065423982 -0.0065423982 2.6301912e-07 7.6269936e-07 2.4203548e-06 -2.3939968e-06 -0.0065423982 0 11080800 -0.0065424017 -0.0065424017 2.5827587e-07 7.5249775e-07 2.388991e-06 -2.3666611e-06 -0.0065424017 0 11080900 -0.0065424053 -0.0065424053 2.5365504e-07 7.4253233e-07 2.3583436e-06 -2.3399108e-06 -0.0065424053 0 11081000 -0.0065424088 -0.0065424088 2.491531e-07 7.3279606e-07 2.3283913e-06 -2.3137281e-06 -0.0065424088 0 11081045 -0.0065424103 -0.0065424103 2.4716507e-07 7.2848768e-07 2.315134e-06 -2.3021264e-06 -0.0065424103 0 Loop time of 43.7781 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654149550278 -0.0065424102988 -0.00654241033348 Force two-norm initial, final = 7.25069e-05 5.88912e-06 Force max component initial, final = 7.00611e-05 1.35585e-06 Final line search alpha, max atom move = 1 1.35585e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.206 | 39.206 | 39.206 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90601 | 0.90601 | 0.90601 | 0.0 | 2.07 Output | 0.023929 | 0.023929 | 0.023929 | 0.0 | 0.05 Modify | 0.027132 | 0.027132 | 0.027132 | 0.0 | 0.06 Other | | 3.615 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11081045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11081045 -0.0065419979 -0.0065419979 0.00057638273 0.00011235583 -0.00030191246 0.0019187048 -0.0065419979 0 11081100 -0.0065420003 -0.0065420003 7.72215e-07 -6.1647663e-07 -1.2577528e-05 1.551065e-05 -0.0065420003 0 11081200 -0.0065420043 -0.0065420043 4.9808281e-07 1.1303955e-06 3.4711334e-06 -3.1072804e-06 -0.0065420043 0 11081300 -0.0065420082 -0.0065420082 4.8617834e-07 1.0941569e-06 3.4271654e-06 -3.0627872e-06 -0.0065420082 0 11081400 -0.0065420121 -0.0065420121 4.7462715e-07 1.0731817e-06 3.3634518e-06 -3.012752e-06 -0.0065420121 0 11081500 -0.006542016 -0.006542016 4.6340725e-07 1.0528698e-06 3.3015712e-06 -2.9642193e-06 -0.006542016 0 11081600 -0.0065420198 -0.0065420198 4.5250955e-07 1.0331527e-06 3.2415065e-06 -2.9171305e-06 -0.0065420198 0 11081700 -0.0065420235 -0.0065420235 4.4192512e-07 1.0140098e-06 3.1831942e-06 -2.8714287e-06 -0.0065420235 0 11081800 -0.0065420273 -0.0065420273 4.3164517e-07 9.9542172e-07 3.1265732e-06 -2.8270594e-06 -0.0065420273 0 11081900 -0.006542031 -0.006542031 4.2166111e-07 9.7736949e-07 3.0715845e-06 -2.7839706e-06 -0.006542031 0 11082000 -0.0065420346 -0.0065420346 4.1196448e-07 9.5983493e-07 3.0181716e-06 -2.7421131e-06 -0.0065420346 0 11082100 -0.0065420383 -0.0065420383 4.0254705e-07 9.4280054e-07 2.9662801e-06 -2.7014395e-06 -0.0065420383 0 11082200 -0.0065420418 -0.0065420418 3.9340073e-07 9.2624941e-07 2.9158576e-06 -2.6619048e-06 -0.0065420418 0 11082300 -0.0065420454 -0.0065420454 3.8451764e-07 9.1016528e-07 2.8668538e-06 -2.6234662e-06 -0.0065420454 0 11082400 -0.0065420489 -0.0065420489 3.7589008e-07 8.9453248e-07 2.8192202e-06 -2.5860825e-06 -0.0065420489 0 11082500 -0.0065420524 -0.0065420524 3.6751052e-07 8.7933588e-07 2.7729102e-06 -2.5497146e-06 -0.0065420524 0 11082600 -0.0065420558 -0.0065420558 3.5937163e-07 8.6456093e-07 2.7278789e-06 -2.5143249e-06 -0.0065420558 0 11082700 -0.0065420592 -0.0065420592 3.5146628e-07 8.5019359e-07 2.6840831e-06 -2.4798779e-06 -0.0065420592 0 11082800 -0.0065420626 -0.0065420626 3.4378748e-07 8.3622032e-07 2.6414812e-06 -2.4463391e-06 -0.0065420626 0 11082900 -0.006542066 -0.006542066 3.3632846e-07 8.2262809e-07 2.6000332e-06 -2.4136759e-06 -0.006542066 0 11083000 -0.0065420693 -0.0065420693 3.2908261e-07 8.0940431e-07 2.5597005e-06 -2.381857e-06 -0.0065420693 0 11083100 -0.0065420726 -0.0065420726 3.2204353e-07 7.9653688e-07 2.520446e-06 -2.3508523e-06 -0.0065420726 0 11083200 -0.0065420759 -0.0065420759 3.1520494e-07 7.840141e-07 2.482234e-06 -2.3206333e-06 -0.0065420759 0 11083300 -0.0065420791 -0.0065420791 3.0856081e-07 7.7182471e-07 2.4450301e-06 -2.2911724e-06 -0.0065420791 0 11083400 -0.0065420823 -0.0065420823 3.0210521e-07 7.5995784e-07 2.4088011e-06 -2.2624433e-06 -0.0065420823 0 11083500 -0.0065420855 -0.0065420855 2.9583241e-07 7.4840302e-07 2.373515e-06 -2.2344208e-06 -0.0065420855 0 11083600 -0.0065420887 -0.0065420887 2.8973685e-07 7.3715015e-07 2.3391412e-06 -2.2070808e-06 -0.0065420887 0 11083700 -0.0065420918 -0.0065420918 2.8381311e-07 7.2618948e-07 2.3056498e-06 -2.1804e-06 -0.0065420918 0 11083800 -0.0065420949 -0.0065420949 2.7805596e-07 7.1551163e-07 2.2730125e-06 -2.1543562e-06 -0.0065420949 0 11083900 -0.006542098 -0.006542098 2.7246028e-07 7.0510751e-07 2.2412015e-06 -2.1289282e-06 -0.006542098 0 11084000 -0.0065421011 -0.0065421011 2.6702116e-07 6.9496841e-07 2.2101905e-06 -2.1040954e-06 -0.0065421011 0 11084100 -0.0065421041 -0.0065421041 2.6173378e-07 6.8508588e-07 2.1799538e-06 -2.0798383e-06 -0.0065421041 0 11084200 -0.0065421071 -0.0065421071 2.5659352e-07 6.7545179e-07 2.1504667e-06 -2.0561379e-06 -0.0065421071 0 11084300 -0.0065421101 -0.0065421101 2.5159582e-07 6.6605828e-07 2.1217055e-06 -2.0329763e-06 -0.0065421101 0 11084400 -0.0065421131 -0.0065421131 2.4673636e-07 6.568978e-07 2.0936472e-06 -2.0103359e-06 -0.0065421131 0 11084500 -0.006542116 -0.006542116 2.4201088e-07 6.4796304e-07 2.0662697e-06 -1.9882001e-06 -0.006542116 0 11084600 -0.0065421189 -0.0065421189 2.3741528e-07 6.3924692e-07 2.0395518e-06 -1.9665529e-06 -0.0065421189 0 11084700 -0.0065421218 -0.0065421218 2.3294557e-07 6.3074266e-07 2.0134728e-06 -1.9453788e-06 -0.0065421218 0 11084800 -0.0065421247 -0.0065421247 2.2859789e-07 6.2244368e-07 1.9880129e-06 -1.9246629e-06 -0.0065421247 0 11084900 -0.0065421276 -0.0065421276 2.2436851e-07 6.1434364e-07 1.9631529e-06 -1.904391e-06 -0.0065421276 0 11085000 -0.0065421304 -0.0065421304 2.2025382e-07 6.0643643e-07 1.9388745e-06 -1.8845495e-06 -0.0065421304 0 11085100 -0.0065421332 -0.0065421332 2.1625031e-07 5.9871614e-07 1.9151597e-06 -1.8651249e-06 -0.0065421332 0 11085200 -0.006542136 -0.006542136 2.1235456e-07 5.9117705e-07 1.8919914e-06 -1.8461047e-06 -0.006542136 0 11085300 -0.0065421388 -0.0065421388 2.085633e-07 5.8381366e-07 1.8693529e-06 -1.8274767e-06 -0.0065421388 0 11085400 -0.0065421415 -0.0065421415 2.0487335e-07 5.7662066e-07 1.8472283e-06 -1.8092289e-06 -0.0065421415 0 11085500 -0.0065421443 -0.0065421443 2.012816e-07 5.695929e-07 1.825602e-06 -1.7913501e-06 -0.0065421443 0 11085600 -0.006542147 -0.006542147 1.9778509e-07 5.6272542e-07 1.8044592e-06 -1.7738294e-06 -0.006542147 0 11085700 -0.0065421497 -0.0065421497 1.9438091e-07 5.5601344e-07 1.7837854e-06 -1.7566561e-06 -0.0065421497 0 11085800 -0.0065421524 -0.0065421524 1.9106627e-07 5.4945232e-07 1.7635667e-06 -1.7398203e-06 -0.0065421524 0 11085900 -0.006542155 -0.006542155 1.8783845e-07 5.4303759e-07 1.7437897e-06 -1.7233119e-06 -0.006542155 0 11086000 -0.0065421577 -0.0065421577 1.8469483e-07 5.3676492e-07 1.7244413e-06 -1.7071217e-06 -0.0065421577 0 11086100 -0.0065421603 -0.0065421603 1.8163287e-07 5.3063015e-07 1.705509e-06 -1.6912405e-06 -0.0065421603 0 11086200 -0.0065421629 -0.0065421629 1.786501e-07 5.2462925e-07 1.6869807e-06 -1.6756596e-06 -0.0065421629 0 11086300 -0.0065421655 -0.0065421655 1.7574415e-07 5.1875829e-07 1.6688446e-06 -1.6603705e-06 -0.0065421655 0 11086400 -0.0065421681 -0.0065421681 1.729127e-07 5.1301353e-07 1.6510895e-06 -1.645365e-06 -0.0065421681 0 11086500 -0.0065421706 -0.0065421706 1.7015354e-07 5.0739133e-07 1.6337044e-06 -1.6306351e-06 -0.0065421706 0 11086600 -0.0065421731 -0.0065421731 1.6746449e-07 5.0188815e-07 1.6166788e-06 -1.6161735e-06 -0.0065421731 0 11086700 -0.0065421757 -0.0065421757 1.6484345e-07 4.9650058e-07 1.6000023e-06 -1.6019725e-06 -0.0065421757 0 11086800 -0.0065421782 -0.0065421782 1.6228844e-07 4.9122535e-07 1.5836652e-06 -1.5880253e-06 -0.0065421782 0 11086900 -0.0065421807 -0.0065421807 1.5979745e-07 4.8605928e-07 1.5676579e-06 -1.5743248e-06 -0.0065421807 0 11087000 -0.0065421831 -0.0065421831 1.573686e-07 4.8099926e-07 1.5519711e-06 -1.5608646e-06 -0.0065421831 0 11087100 -0.0065421856 -0.0065421856 1.5500007e-07 4.7604235e-07 1.5365959e-06 -1.5476381e-06 -0.0065421856 0 11087200 -0.006542188 -0.006542188 1.5269006e-07 4.7118563e-07 1.5215237e-06 -1.5346392e-06 -0.006542188 0 11087300 -0.0065421905 -0.0065421905 1.5043685e-07 4.6642634e-07 1.5067461e-06 -1.5218619e-06 -0.0065421905 0 11087400 -0.0065421929 -0.0065421929 1.4823879e-07 4.6176179e-07 1.492255e-06 -1.5093005e-06 -0.0065421929 0 11087500 -0.0065421953 -0.0065421953 1.4609425e-07 4.5718936e-07 1.4780427e-06 -1.4969493e-06 -0.0065421953 0 11087600 -0.0065421976 -0.0065421976 1.4400167e-07 4.5270652e-07 1.4641015e-06 -1.484803e-06 -0.0065421976 0 11087700 -0.0065422 -0.0065422 1.4195955e-07 4.4831083e-07 1.450424e-06 -1.4728562e-06 -0.0065422 0 11087800 -0.0065422024 -0.0065422024 1.3996642e-07 4.4399995e-07 1.4370033e-06 -1.461104e-06 -0.0065422024 0 11087900 -0.0065422047 -0.0065422047 1.3802086e-07 4.3977155e-07 1.4238325e-06 -1.4495415e-06 -0.0065422047 0 11088000 -0.006542207 -0.006542207 1.361215e-07 4.3562346e-07 1.4109049e-06 -1.4381639e-06 -0.006542207 0 11088100 -0.0065422093 -0.0065422093 1.34267e-07 4.315535e-07 1.3982141e-06 -1.4269666e-06 -0.0065422093 0 11088200 -0.0065422116 -0.0065422116 1.3245609e-07 4.2755961e-07 1.3857538e-06 -1.4159451e-06 -0.0065422116 0 11088300 -0.0065422139 -0.0065422139 1.3068751e-07 4.2363976e-07 1.3735181e-06 -1.4050953e-06 -0.0065422139 0 11088400 -0.0065422162 -0.0065422162 1.2896008e-07 4.1979204e-07 1.361501e-06 -1.3944128e-06 -0.0065422162 0 11088500 -0.0065422184 -0.0065422184 1.2727259e-07 4.1601453e-07 1.349697e-06 -1.3838938e-06 -0.0065422184 0 11088600 -0.0065422207 -0.0065422207 1.2562393e-07 4.1230541e-07 1.3381005e-06 -1.3735342e-06 -0.0065422207 0 11088700 -0.0065422229 -0.0065422229 1.2401301e-07 4.0866292e-07 1.3267063e-06 -1.3633302e-06 -0.0065422229 0 11088800 -0.0065422251 -0.0065422251 1.2243874e-07 4.0508532e-07 1.3155092e-06 -1.3532783e-06 -0.0065422251 0 11088900 -0.0065422273 -0.0065422273 1.2090013e-07 4.0157098e-07 1.3045042e-06 -1.3433748e-06 -0.0065422273 0 11089000 -0.0065422295 -0.0065422295 1.1939615e-07 3.9811827e-07 1.2936864e-06 -1.3336162e-06 -0.0065422295 0 11089100 -0.0065422317 -0.0065422317 1.1792586e-07 3.9472562e-07 1.2830513e-06 -1.3239993e-06 -0.0065422317 0 11089200 -0.0065422339 -0.0065422339 1.1648831e-07 3.9139155e-07 1.2725942e-06 -1.3145208e-06 -0.0065422339 0 11089300 -0.006542236 -0.006542236 1.1508259e-07 3.8811455e-07 1.2623108e-06 -1.3051776e-06 -0.006542236 0 11089400 -0.0065422381 -0.0065422381 1.1370783e-07 3.8489323e-07 1.2521967e-06 -1.2959665e-06 -0.0065422381 0 11089500 -0.0065422403 -0.0065422403 1.1236319e-07 3.817262e-07 1.2422479e-06 -1.2868846e-06 -0.0065422403 0 11089600 -0.0065422424 -0.0065422424 1.1104782e-07 3.7861211e-07 1.2324604e-06 -1.277929e-06 -0.0065422424 0 11089700 -0.0065422445 -0.0065422445 1.0976093e-07 3.7554967e-07 1.2228301e-06 -1.269097e-06 -0.0065422445 0 11089800 -0.0065422466 -0.0065422466 1.0850175e-07 3.7253763e-07 1.2133535e-06 -1.2603858e-06 -0.0065422466 0 11089900 -0.0065422487 -0.0065422487 1.0726954e-07 3.6957477e-07 1.2040267e-06 -1.2517928e-06 -0.0065422487 0 11090000 -0.0065422507 -0.0065422507 1.0606356e-07 3.6665989e-07 1.1948462e-06 -1.2433155e-06 -0.0065422507 0 11090100 -0.0065422528 -0.0065422528 1.0488309e-07 3.6379186e-07 1.1858087e-06 -1.2349512e-06 -0.0065422528 0 11090200 -0.0065422548 -0.0065422548 1.0372747e-07 3.6096953e-07 1.1769106e-06 -1.2266978e-06 -0.0065422548 0 11090300 -0.0065422569 -0.0065422569 1.0259603e-07 3.5819186e-07 1.1681489e-06 -1.2185527e-06 -0.0065422569 0 11090400 -0.0065422589 -0.0065422589 1.0148812e-07 3.5545777e-07 1.1595203e-06 -1.2105137e-06 -0.0065422589 0 11090500 -0.0065422609 -0.0065422609 1.0040312e-07 3.5276626e-07 1.1510217e-06 -1.2025786e-06 -0.0065422609 0 11090600 -0.0065422629 -0.0065422629 9.9340432e-08 3.5011632e-07 1.1426502e-06 -1.1947452e-06 -0.0065422629 0 11090700 -0.0065422649 -0.0065422649 9.8299455e-08 3.4750699e-07 1.1344029e-06 -1.1870115e-06 -0.0065422649 0 11090800 -0.0065422669 -0.0065422669 9.7279635e-08 3.4493734e-07 1.126277e-06 -1.1793754e-06 -0.0065422669 0 11090900 -0.0065422689 -0.0065422689 9.6280418e-08 3.4240648e-07 1.1182697e-06 -1.171835e-06 -0.0065422689 0 11091000 -0.0065422708 -0.0065422708 9.530126e-08 3.399135e-07 1.1103785e-06 -1.1643882e-06 -0.0065422708 0 11091045 -0.0065422717 -0.0065422717 9.4867045e-08 3.3880379e-07 1.1068646e-06 -1.1610672e-06 -0.0065422717 0 Loop time of 43.7429 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654199790984 -0.0065422716691 -0.0065422716886 Force two-norm initial, final = 8.18392e-06 4.41506e-06 Force max component initial, final = 5.07689e-06 9.10215e-07 Final line search alpha, max atom move = 1 9.10215e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.024 | 39.024 | 39.024 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1546 | 1.1546 | 1.1546 | 0.0 | 2.64 Output | 0.0035055 | 0.0035055 | 0.0035055 | 0.0 | 0.01 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.25 Other | | 3.452 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11091045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11091045 -0.0065373809 -0.0065373809 0.0069045686 -0.0025369818 -0.00032120986 0.023571897 -0.0065373809 0 11091100 -0.0065374158 -0.0065374158 5.7730191e-06 -0.00015286106 -4.175649e-05 0.0002119366 -0.0065374158 0 11091200 -0.0065374359 -0.0065374359 2.2374258e-06 7.2696898e-06 1.5944301e-05 -1.6501714e-05 -0.0065374359 0 11091300 -0.0065374551 -0.0065374551 2.216127e-06 7.2329729e-06 1.5337444e-05 -1.5922036e-05 -0.0065374551 0 11091400 -0.0065374732 -0.0065374732 2.1924816e-06 7.0122359e-06 1.4850978e-05 -1.5285769e-05 -0.0065374732 0 11091500 -0.0065374905 -0.0065374905 2.1663526e-06 6.7990915e-06 1.4383817e-05 -1.4683851e-05 -0.0065374905 0 11091600 -0.0065375069 -0.0065375069 2.1380849e-06 6.5936465e-06 1.3934756e-05 -1.4114148e-05 -0.0065375069 0 11091700 -0.0065375226 -0.0065375226 2.1079903e-06 6.3956038e-06 1.3503001e-05 -1.3574633e-05 -0.0065375226 0 11091800 -0.0065375375 -0.0065375375 2.0763503e-06 6.2046775e-06 1.3087797e-05 -1.3063423e-05 -0.0065375375 0 11091900 -0.0065375518 -0.0065375518 2.0434186e-06 6.0205929e-06 1.2688427e-05 -1.2578764e-05 -0.0065375518 0 11092000 -0.0065375654 -0.0065375654 2.0094238e-06 5.8430863e-06 1.2304211e-05 -1.2119026e-05 -0.0065375654 0 11092100 -0.0065375785 -0.0065375785 1.9745713e-06 5.6719047e-06 1.1934499e-05 -1.168269e-05 -0.0065375785 0 11092200 -0.006537591 -0.006537591 1.9390458e-06 5.506805e-06 1.1578672e-05 -1.126834e-05 -0.006537591 0 11092300 -0.0065376029 -0.0065376029 1.9030128e-06 5.347554e-06 1.1236143e-05 -1.0874658e-05 -0.0065376029 0 11092400 -0.0065376144 -0.0065376144 1.8666207e-06 5.1939276e-06 1.090635e-05 -1.0500415e-05 -0.0065376144 0 11092500 -0.0065376255 -0.0065376255 1.8300019e-06 5.0457107e-06 1.0588759e-05 -1.0144464e-05 -0.0065376255 0 11092600 -0.0065376361 -0.0065376361 1.7932747e-06 4.9026969e-06 1.0282861e-05 -9.8057342e-06 -0.0065376361 0 11092700 -0.0065376463 -0.0065376463 1.7565441e-06 4.7646878e-06 9.98817e-06 -9.4832255e-06 -0.0065376463 0 11092800 -0.0065376561 -0.0065376561 1.7199035e-06 4.6314929e-06 9.704222e-06 -9.1760044e-06 -0.0065376561 0 11092900 -0.0065376656 -0.0065376656 1.6834355e-06 4.5029294e-06 9.4305753e-06 -8.883198e-06 -0.0065376656 0 11093000 -0.0065376748 -0.0065376748 1.647213e-06 4.3788217e-06 9.1668077e-06 -8.6039902e-06 -0.0065376748 0 11093100 -0.0065376836 -0.0065376836 1.6113e-06 4.2590011e-06 8.9125164e-06 -8.3376173e-06 -0.0065376836 0 11093200 -0.0065376922 -0.0065376922 1.5757525e-06 4.1433057e-06 8.6673166e-06 -8.0833647e-06 -0.0065376922 0 11093300 -0.0065377005 -0.0065377005 1.5406192e-06 4.0315798e-06 8.4308409e-06 -7.8405631e-06 -0.0065377005 0 11093400 -0.0065377085 -0.0065377085 1.5059423e-06 3.9236742e-06 8.2027382e-06 -7.6085855e-06 -0.0065377085 0 11093500 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-0.0065380253 -0.0065380253 2.9631378e-07 9.1665408e-07 1.9391991e-06 -1.9669118e-06 -0.0065380253 0 11100900 -0.0065380281 -0.0065380281 2.9107974e-07 9.0468158e-07 1.9144291e-06 -1.9458715e-06 -0.0065380281 0 11101000 -0.0065380308 -0.0065380308 2.8597603e-07 8.9298604e-07 1.8902291e-06 -1.925287e-06 -0.0065380308 0 11101045 -0.006538032 -0.006538032 2.8372089e-07 8.8781122e-07 1.8795205e-06 -1.916169e-06 -0.006538032 0 Loop time of 43.9023 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653738092484 -0.00653803200881 -0.00653803203601 Force two-norm initial, final = 6.44674e-05 5.21585e-06 Force max component initial, final = 6.23744e-05 1.10628e-06 Final line search alpha, max atom move = 1 1.10628e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.645 | 39.645 | 39.645 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1147 | 1.1147 | 1.1147 | 0.0 | 2.54 Output | 0.023754 | 0.023754 | 0.023754 | 0.0 | 0.05 Modify | 0.027108 | 0.027108 | 0.027108 | 0.0 | 0.06 Other | | 3.092 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11101045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11101045 -0.0065336656 -0.0065336656 0.0062581697 -0.0021693573 -0.00014967785 0.021093544 -0.0065336656 0 11101100 -0.0065336949 -0.0065336949 5.6925878e-06 -0.00013164552 -3.6279578e-05 0.00018500286 -0.0065336949 0 11101200 -0.0065337137 -0.0065337137 2.4671982e-06 8.7914034e-06 1.4728841e-05 -1.611865e-05 -0.0065337137 0 11101300 -0.0065337316 -0.0065337316 2.4307308e-06 8.6825155e-06 1.4183924e-05 -1.5574247e-05 -0.0065337316 0 11101400 -0.0065337487 -0.0065337487 2.3930216e-06 8.4183618e-06 1.3743788e-05 -1.4983085e-05 -0.0065337487 0 11101500 -0.006533765 -0.006533765 2.3539213e-06 8.1636994e-06 1.3320967e-05 -1.4422903e-05 -0.006533765 0 11101600 -0.0065337806 -0.0065337806 2.3136886e-06 7.9184817e-06 1.2914394e-05 -1.389181e-05 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procs for 9620 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653366561134 -0.00653431823525 -0.00653431823525 Force two-norm initial, final = 5.79241e-05 5.61073e-06 Force max component initial, final = 5.58437e-05 1.18806e-06 Final line search alpha, max atom move = 0.5 5.94032e-07 Iterations, force evaluations = 9620 9621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.304 | 38.304 | 38.304 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92711 | 0.92711 | 0.92711 | 0.0 | 2.20 Output | 0.019653 | 0.019653 | 0.019653 | 0.0 | 0.05 Modify | 0.010558 | 0.010558 | 0.010558 | 0.0 | 0.03 Other | | 2.924 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11110665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11110665 -0.0065304812 -0.0065304812 0.0055895058 -0.0017680383 5.7029573e-05 0.018479526 -0.0065304812 0 11110700 -0.006530501 -0.006530501 4.2140192e-05 -0.00048786058 -0.0002358682 0.00085014936 -0.006530501 0 11110800 -0.0065305167 -0.0065305167 2.5118347e-06 8.6875617e-06 1.2741793e-05 -1.389385e-05 -0.0065305167 0 11110900 -0.0065305317 -0.0065305317 2.4626686e-06 8.9257471e-06 1.2166752e-05 -1.3704494e-05 -0.0065305317 0 11111000 -0.0065305461 -0.0065305461 2.4147264e-06 8.6610171e-06 1.1800963e-05 -1.3217801e-05 -0.0065305461 0 11111100 -0.0065305599 -0.0065305599 2.3665085e-06 8.4051249e-06 1.1449863e-05 -1.2755463e-05 -0.0065305599 0 11111200 -0.0065305731 -0.0065305731 2.3181712e-06 8.158688e-06 1.1111972e-05 -1.2316146e-05 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-0.006531089 3.1441957e-07 1.3149193e-06 1.8040956e-06 -2.1757562e-06 -0.006531089 0 11120500 -0.0065310923 -0.0065310923 3.091835e-07 1.2994823e-06 1.7831623e-06 -2.1550941e-06 -0.0065310923 0 11120600 -0.0065310955 -0.0065310955 3.0407213e-07 1.2843807e-06 1.7626823e-06 -2.1348465e-06 -0.0065310955 0 11120665 -0.0065310976 -0.0065310976 3.0081495e-07 1.2747399e-06 1.7496071e-06 -2.1219022e-06 -0.0065310976 0 Loop time of 43.8427 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065304812478 -0.00653109755037 -0.00653109758232 Force two-norm initial, final = 5.0838e-05 5.65238e-06 Force max component initial, final = 4.89455e-05 1.15079e-06 Final line search alpha, max atom move = 1 1.15079e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0201 | 1.0201 | 1.0201 | 0.0 | 2.33 Output | 0.085038 | 0.085038 | 0.085038 | 0.0 | 0.19 Modify | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.20 Other | | 3.287 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11120665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11120665 -0.0065282572 -0.0065282572 0.0041963208 -0.0017734097 8.9843587e-06 0.014353388 -0.0065282572 0 11120700 -0.0065282699 -0.0065282699 3.227371e-05 -0.00040390077 -0.00016702542 0.00066774732 -0.0065282699 0 11120800 -0.0065282813 -0.0065282813 2.3308856e-06 7.7734316e-06 1.0045303e-05 -1.0826078e-05 -0.0065282813 0 11120900 -0.0065282923 -0.0065282923 2.2779157e-06 7.9890046e-06 9.5558405e-06 -1.0711098e-05 -0.0065282923 0 11121000 -0.0065283029 -0.0065283029 2.2266985e-06 7.7609436e-06 9.2804341e-06 -1.0361282e-05 -0.0065283029 0 11121100 -0.0065283131 -0.0065283131 2.1760492e-06 7.5402478e-06 9.015911e-06 -1.0028011e-05 -0.0065283131 0 11121200 -0.0065283229 -0.0065283229 2.1260347e-06 7.3275209e-06 8.7610202e-06 -9.7104369e-06 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11130400 -0.0065287598 -0.0065287598 2.8828381e-07 1.2944489e-06 1.5570589e-06 -1.9866564e-06 -0.0065287598 0 11130500 -0.0065287628 -0.0065287628 2.8361245e-07 1.2802195e-06 1.5400771e-06 -1.9694592e-06 -0.0065287628 0 11130600 -0.0065287658 -0.0065287658 2.7905056e-07 1.2662908e-06 1.5234534e-06 -1.9525925e-06 -0.0065287658 0 11130665 -0.0065287678 -0.0065287678 2.7614256e-07 1.2573944e-06 1.5128352e-06 -1.9418019e-06 -0.0065287678 0 Loop time of 43.6496 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652825716391 -0.00652876773289 -0.00652876776282 Force two-norm initial, final = 3.98617e-05 5.47042e-06 Force max component initial, final = 3.80326e-05 1.0544e-06 Final line search alpha, max atom move = 1 1.0544e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.545 | 39.545 | 39.545 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1467 | 1.1467 | 1.1467 | 0.0 | 2.63 Output | 0.019687 | 0.019687 | 0.019687 | 0.0 | 0.05 Modify | 0.010801 | 0.010801 | 0.010801 | 0.0 | 0.02 Other | | 2.928 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11130665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11130665 -0.0065266332 -0.0065266332 0.0031940199 -0.0013926851 4.0864595e-05 0.01093388 -0.0065266332 0 11130700 -0.0065266411 -0.0065266411 2.4832481e-05 -0.00031084712 -0.00012370048 0.00050904504 -0.0065266411 0 11130800 -0.006526649 -0.006526649 2.0049495e-06 6.4414332e-06 7.5822269e-06 -8.0088117e-06 -0.006526649 0 11130900 -0.0065266567 -0.0065266567 1.9558183e-06 6.6075274e-06 7.214122e-06 -7.9541944e-06 -0.0065266567 0 11131000 -0.0065266642 -0.0065266642 1.9085089e-06 6.4279944e-06 7.0165988e-06 -7.7190664e-06 -0.0065266642 0 11131100 -0.0065266715 -0.0065266715 1.8621325e-06 6.2540547e-06 6.8266771e-06 -7.4943342e-06 -0.0065266715 0 11131200 -0.0065266786 -0.0065266786 1.8167028e-06 6.0861983e-06 6.6434211e-06 -7.279511e-06 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-0.0065270363 2.5456869e-07 1.1929801e-06 1.3074265e-06 -1.7367006e-06 -0.0065270363 0 11140500 -0.006527039 -0.006527039 2.5060096e-07 1.1807982e-06 1.2941385e-06 -1.7231339e-06 -0.006527039 0 11140600 -0.0065270417 -0.0065270417 2.4672397e-07 1.1688656e-06 1.2811222e-06 -1.7098159e-06 -0.0065270417 0 11140665 -0.0065270434 -0.0065270434 2.442514e-07 1.1612399e-06 1.2728036e-06 -1.7012893e-06 -0.0065270434 0 Loop time of 43.8222 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652663317339 -0.00652704338583 -0.00652704341265 Force two-norm initial, final = 3.06081e-05 5.17828e-06 Force max component initial, final = 2.89812e-05 9.62582e-07 Final line search alpha, max atom move = 1 9.62582e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9263 | 0.9263 | 0.9263 | 0.0 | 2.11 Output | 0.0034485 | 0.0034485 | 0.0034485 | 0.0 | 0.01 Modify | 0.031354 | 0.031354 | 0.031354 | 0.0 | 0.07 Other | | 3.034 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11140665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11140665 -0.0065255805 -0.0065255805 0.0022125771 -0.00096868921 5.2937032e-05 0.0075534836 -0.0065255805 0 11140700 -0.0065255848 -0.0065255848 1.7369634e-05 -0.00021584134 -8.3907691e-05 0.00035185794 -0.0065255848 0 11140800 -0.00652559 -0.00652559 1.5509712e-06 4.8040743e-06 5.3113909e-06 -5.4625515e-06 -0.00652559 0 11140900 -0.0065255951 -0.0065255951 1.5115826e-06 4.9214052e-06 5.0614088e-06 -5.4480661e-06 -0.0065255951 0 11141000 -0.0065256001 -0.0065256001 1.4737343e-06 4.796442e-06 4.9319553e-06 -5.3071942e-06 -0.0065256001 0 11141100 -0.006525605 -0.006525605 1.4368259e-06 4.6751906e-06 4.8073248e-06 -5.1720376e-06 -0.006525605 0 11141200 -0.0065256098 -0.0065256098 1.4008452e-06 4.5580117e-06 4.6868855e-06 -5.0423615e-06 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11149500 -0.0065258705 -0.0065258705 2.4069597e-07 1.1153806e-06 1.1490458e-06 -1.5423385e-06 -0.0065258705 0 11149600 -0.0065258729 -0.0065258729 2.3690627e-07 1.1040372e-06 1.1373853e-06 -1.5307037e-06 -0.0065258729 0 11149700 -0.0065258753 -0.0065258753 2.3320438e-07 1.0929311e-06 1.1259685e-06 -1.5192865e-06 -0.0065258753 0 11149800 -0.0065258777 -0.0065258777 2.2958784e-07 1.0820556e-06 1.1147886e-06 -1.5080807e-06 -0.0065258777 0 11149900 -0.0065258801 -0.0065258801 2.2605426e-07 1.0714043e-06 1.103839e-06 -1.4970805e-06 -0.0065258801 0 11150000 -0.0065258824 -0.0065258824 2.2260135e-07 1.060971e-06 1.0931134e-06 -1.4862803e-06 -0.0065258824 0 11150100 -0.0065258848 -0.0065258848 2.1922687e-07 1.0507496e-06 1.0826055e-06 -1.4756745e-06 -0.0065258848 0 11150200 -0.0065258871 -0.0065258871 2.1592864e-07 1.0407344e-06 1.0723094e-06 -1.4652579e-06 -0.0065258871 0 11150300 -0.0065258895 -0.0065258895 2.1270459e-07 1.0309196e-06 1.0622193e-06 -1.4550252e-06 -0.0065258895 0 11150400 -0.0065258918 -0.0065258918 2.0955264e-07 1.0212999e-06 1.0523295e-06 -1.4449715e-06 -0.0065258918 0 11150500 -0.0065258941 -0.0065258941 2.0647085e-07 1.0118699e-06 1.0426347e-06 -1.435092e-06 -0.0065258941 0 11150600 -0.0065258965 -0.0065258965 2.034573e-07 1.0026245e-06 1.0331296e-06 -1.4253822e-06 -0.0065258965 0 11150665 -0.006525898 -0.006525898 2.015342e-07 9.9671165e-07 1.0270505e-06 -1.4191595e-06 -0.006525898 0 Loop time of 43.7484 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652558047716 -0.00652589793528 -0.00652589795832 Force two-norm initial, final = 2.14927e-05 4.80034e-06 Force max component initial, final = 2.00263e-05 8.7102e-07 Final line search alpha, max atom move = 1 8.7102e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.323 | 39.323 | 39.323 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91715 | 0.91715 | 0.91715 | 0.0 | 2.10 Output | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.05 Modify | 0.027171 | 0.027171 | 0.027171 | 0.0 | 0.06 Other | | 3.461 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11150665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11150665 -0.0065249603 -0.0065249603 0.0014251486 -0.00023944214 0.00015948011 0.0043554079 -0.0065249603 0 11150700 -0.0065249622 -0.0065249622 1.1086055e-05 -0.0001064921 -5.4946194e-05 0.00019469646 -0.0065249622 0 11150800 -0.0065249656 -0.0065249656 1.0124702e-06 3.1146954e-06 3.2466693e-06 -3.3239542e-06 -0.0065249656 0 11150900 -0.0065249688 -0.0065249688 9.8678201e-07 3.1477139e-06 3.1371374e-06 -3.3245053e-06 -0.0065249688 0 11151000 -0.006524972 -0.006524972 9.6210043e-07 3.0757575e-06 3.0650665e-06 -3.2545228e-06 -0.006524972 0 11151100 -0.0065249752 -0.0065249752 9.3810519e-07 3.0059037e-06 2.9954792e-06 -3.1870673e-06 -0.0065249752 0 11151200 -0.0065249783 -0.0065249783 9.1477923e-07 2.9382783e-06 2.9281125e-06 -3.1220531e-06 -0.0065249783 0 11151300 -0.0065249814 -0.0065249814 8.9210575e-07 2.8728023e-06 2.8628866e-06 -3.0593716e-06 -0.0065249814 0 11151400 -0.0065249845 -0.0065249845 8.7006814e-07 2.8093989e-06 2.7997252e-06 -2.9989196e-06 -0.0065249845 0 11151500 -0.0065249875 -0.0065249875 8.4864994e-07 2.7479946e-06 2.7385548e-06 -2.9405996e-06 -0.0065249875 0 11151600 -0.0065249905 -0.0065249905 8.2783493e-07 2.6885183e-06 2.679305e-06 -2.8843185e-06 -0.0065249905 0 11151700 -0.0065249935 -0.0065249935 8.0760711e-07 2.630902e-06 2.6219077e-06 -2.8299883e-06 -0.0065249935 0 11151800 -0.0065249964 -0.0065249964 7.8795073e-07 2.5750799e-06 2.5662977e-06 -2.7775254e-06 -0.0065249964 0 11151900 -0.0065249993 -0.0065249993 7.6885029e-07 2.520989e-06 2.512412e-06 -2.7268501e-06 -0.0065249993 0 11152000 -0.0065250022 -0.0065250022 7.5029057e-07 2.4685684e-06 2.4601901e-06 -2.6778868e-06 -0.0065250022 0 11152100 -0.006525005 -0.006525005 7.3225665e-07 2.4177598e-06 2.4095738e-06 -2.6305637e-06 -0.006525005 0 11152200 -0.0065250079 -0.0065250079 7.147339e-07 2.3685069e-06 2.3605071e-06 -2.5848123e-06 -0.0065250079 0 11152300 -0.0065250107 -0.0065250107 6.9770797e-07 2.3207555e-06 2.312936e-06 -2.5405676e-06 -0.0065250107 0 11152400 -0.0065250134 -0.0065250134 6.8116484e-07 2.2744534e-06 2.2668087e-06 -2.4977676e-06 -0.0065250134 0 11152500 -0.0065250162 -0.0065250162 6.6509076e-07 2.2295506e-06 2.222075e-06 -2.4563533e-06 -0.0065250162 0 11152600 -0.0065250189 -0.0065250189 6.4947235e-07 2.1859985e-06 2.178687e-06 -2.4162685e-06 -0.0065250189 0 11152700 -0.0065250216 -0.0065250216 6.3429647e-07 2.1437509e-06 2.1365982e-06 -2.3774596e-06 -0.0065250216 0 11152800 -0.0065250243 -0.0065250243 6.1955037e-07 2.1027627e-06 2.095764e-06 -2.3398756e-06 -0.0065250243 0 11152900 -0.006525027 -0.006525027 6.0522156e-07 2.062991e-06 2.0561415e-06 -2.3034678e-06 -0.006525027 0 11153000 -0.0065250296 -0.0065250296 5.9129788e-07 2.0243941e-06 2.0176893e-06 -2.2681898e-06 -0.0065250296 0 11153100 -0.0065250323 -0.0065250323 5.7776745e-07 1.986932e-06 1.9803676e-06 -2.2339972e-06 -0.0065250323 0 11153200 -0.0065250349 -0.0065250349 5.6461874e-07 1.9505662e-06 1.9441378e-06 -2.2008478e-06 -0.0065250349 0 11153300 -0.0065250375 -0.0065250375 5.518405e-07 1.9152595e-06 1.9089631e-06 -2.1687012e-06 -0.0065250375 0 11153400 -0.0065250401 -0.0065250401 5.3942176e-07 1.8809762e-06 1.8748078e-06 -2.1375188e-06 -0.0065250401 0 11153500 -0.0065250426 -0.0065250426 5.273519e-07 1.8476818e-06 1.8416376e-06 -2.1072638e-06 -0.0065250426 0 11153600 -0.0065250452 -0.0065250452 5.1562054e-07 1.8153431e-06 1.8094194e-06 -2.0779009e-06 -0.0065250452 0 11153700 -0.0065250477 -0.0065250477 5.042176e-07 1.783928e-06 1.7781213e-06 -2.0493965e-06 -0.0065250477 0 11153800 -0.0065250502 -0.0065250502 4.9313329e-07 1.7534058e-06 1.7477126e-06 -2.0217184e-06 -0.0065250502 0 11153900 -0.0065250527 -0.0065250527 4.8235808e-07 1.7237466e-06 1.7181636e-06 -1.9948359e-06 -0.0065250527 0 11154000 -0.0065250552 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3.8969874e-07 1.468801e-06 1.4641605e-06 -1.7638653e-06 -0.006525077 0 11155000 -0.0065250793 -0.0065250793 3.8176875e-07 1.4469532e-06 1.442393e-06 -1.7440399e-06 -0.0065250793 0 11155100 -0.0065250817 -0.0065250817 3.740531e-07 1.4256848e-06 1.4212027e-06 -1.7247281e-06 -0.0065250817 0 11155200 -0.006525084 -0.006525084 3.6654536e-07 1.4049772e-06 1.4005711e-06 -1.7059122e-06 -0.006525084 0 11155300 -0.0065250863 -0.0065250863 3.5923927e-07 1.3848125e-06 1.3804803e-06 -1.6875751e-06 -0.0065250863 0 11155400 -0.0065250887 -0.0065250887 3.5212879e-07 1.3651736e-06 1.3609133e-06 -1.6697005e-06 -0.0065250887 0 11155500 -0.006525091 -0.006525091 3.4520803e-07 1.3460436e-06 1.3418533e-06 -1.6522729e-06 -0.006525091 0 11155600 -0.0065250933 -0.0065250933 3.384713e-07 1.3274066e-06 1.3232844e-06 -1.6352771e-06 -0.0065250933 0 11155700 -0.0065250955 -0.0065250955 3.3191309e-07 1.3092469e-06 1.305191e-06 -1.6186987e-06 -0.0065250955 0 11155800 -0.0065250978 -0.0065250978 3.2552807e-07 1.2915496e-06 1.2875583e-06 -1.6025238e-06 -0.0065250978 0 11155900 -0.0065251001 -0.0065251001 3.1931103e-07 1.2743003e-06 1.2703718e-06 -1.586739e-06 -0.0065251001 0 11156000 -0.0065251023 -0.0065251023 3.1325697e-07 1.2574849e-06 1.2536176e-06 -1.5713316e-06 -0.0065251023 0 11156100 -0.0065251046 -0.0065251046 3.0736103e-07 1.2410899e-06 1.2372823e-06 -1.5562891e-06 -0.0065251046 0 11156200 -0.0065251068 -0.0065251068 3.0161849e-07 1.2251024e-06 1.2213529e-06 -1.5415997e-06 -0.0065251068 0 11156300 -0.006525109 -0.006525109 2.9602479e-07 1.2095097e-06 1.2058168e-06 -1.5272521e-06 -0.006525109 0 11156400 -0.0065251113 -0.0065251113 2.9057551e-07 1.1942997e-06 1.1906619e-06 -1.5132351e-06 -0.0065251113 0 11156500 -0.0065251135 -0.0065251135 2.8526636e-07 1.1794606e-06 1.1758766e-06 -1.4995382e-06 -0.0065251135 0 11156600 -0.0065251157 -0.0065251157 2.800932e-07 1.1649812e-06 1.1614496e-06 -1.4861512e-06 -0.0065251157 0 11156700 -0.0065251179 -0.0065251179 2.75052e-07 1.1508504e-06 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-1.2795496e-06 -0.0065251559 0 11158600 -0.0065251579 -0.0065251579 1.9982132e-07 9.3644229e-07 9.3372966e-07 -1.270708e-06 -0.0065251579 0 11158700 -0.00652516 -0.00652516 1.9674316e-07 9.2747026e-07 9.247894e-07 -1.2620302e-06 -0.00652516 0 11158800 -0.006525162 -0.006525162 1.9373634e-07 9.1868518e-07 9.160354e-07 -1.2535116e-06 -0.006525162 0 11158900 -0.006525164 -0.006525164 1.9079886e-07 9.1008186e-07 9.0746247e-07 -1.2451477e-06 -0.006525164 0 11159000 -0.006525166 -0.006525166 1.8792878e-07 9.016552e-07 8.9906555e-07 -1.2369344e-06 -0.006525166 0 11159100 -0.0065251681 -0.0065251681 1.8512424e-07 8.9340033e-07 8.9083977e-07 -1.2288674e-06 -0.0065251681 0 11159200 -0.0065251701 -0.0065251701 1.8238339e-07 8.8531247e-07 8.8278039e-07 -1.2209427e-06 -0.0065251701 0 11159300 -0.0065251721 -0.0065251721 1.7970449e-07 8.7738705e-07 8.7488283e-07 -1.2131564e-06 -0.0065251721 0 11159400 -0.006525174 -0.006525174 1.7708581e-07 8.696196e-07 8.6714268e-07 -1.2055049e-06 -0.006525174 0 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-0.0065251936 1.5387055e-07 7.9974953e-07 7.9751653e-07 -1.1356544e-06 -0.0065251936 0 11160500 -0.0065251955 -0.0065251955 1.5181532e-07 7.9346312e-07 7.9125191e-07 -1.1292691e-06 -0.0065251955 0 11160600 -0.0065251974 -0.0065251974 1.4980344e-07 7.8729099e-07 7.8510116e-07 -1.1229818e-06 -0.0065251974 0 11160665 -0.0065251986 -0.0065251986 1.4851841e-07 7.8333898e-07 7.8116282e-07 -1.1189466e-06 -0.0065251986 0 Loop time of 43.7251 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652496031024 -0.00652519861072 -0.00652519862978 Force two-norm initial, final = 1.2949e-05 4.36486e-06 Force max component initial, final = 1.15494e-05 7.63903e-07 Final line search alpha, max atom move = 1 7.63903e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.479 | 39.479 | 39.479 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0596 | 1.0596 | 1.0596 | 0.0 | 2.42 Output | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 0.01 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.25 Other | | 3.074 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11160665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160665 -0.0065248736 -0.0065248736 0.00049263334 0.00017249719 0.00012574337 0.0011796595 -0.0065248736 0 11160700 -0.0065248744 -0.0065248744 3.7902163e-06 -1.4546956e-05 -2.0269388e-05 4.6186993e-05 -0.0065248744 0 11160800 -0.0065248764 -0.0065248764 3.8165537e-07 1.3654518e-06 1.3364309e-06 -1.5569167e-06 -0.0065248764 0 11160900 -0.0065248785 -0.0065248785 3.7304411e-07 1.3438438e-06 1.330134e-06 -1.5548455e-06 -0.0065248785 0 11161000 -0.0065248805 -0.0065248805 3.647457e-07 1.3218219e-06 1.308379e-06 -1.5359638e-06 -0.0065248805 0 11161100 -0.0065248825 -0.0065248825 3.5668497e-07 1.3004454e-06 1.2872219e-06 -1.5176124e-06 -0.0065248825 0 11161200 -0.0065248845 -0.0065248845 3.4885456e-07 1.2796762e-06 1.2666657e-06 -1.4997783e-06 -0.0065248845 0 11161300 -0.0065248865 -0.0065248865 3.4124741e-07 1.2594942e-06 1.2466907e-06 -1.4824427e-06 -0.0065248865 0 11161400 -0.0065248885 -0.0065248885 3.3385659e-07 1.2398799e-06 1.2272774e-06 -1.4655875e-06 -0.0065248885 0 11161500 -0.0065248905 -0.0065248905 3.2667548e-07 1.2208145e-06 1.2084075e-06 -1.4491955e-06 -0.0065248905 0 11161600 -0.0065248925 -0.0065248925 3.1969756e-07 1.20228e-06 1.1900629e-06 -1.4332502e-06 -0.0065248925 0 11161700 -0.0065248944 -0.0065248944 3.129166e-07 1.1842588e-06 1.1722264e-06 -1.4177354e-06 -0.0065248944 0 11161800 -0.0065248964 -0.0065248964 3.063265e-07 1.1667343e-06 1.1548814e-06 -1.4026362e-06 -0.0065248964 0 11161900 -0.0065248984 -0.0065248984 2.9992138e-07 1.14969e-06 1.1380118e-06 -1.3879377e-06 -0.0065248984 0 11162000 -0.0065249003 -0.0065249003 2.9369552e-07 1.1331105e-06 1.121602e-06 -1.373626e-06 -0.0065249003 0 11162100 -0.0065249022 -0.0065249022 2.8764341e-07 1.1169805e-06 1.1056373e-06 -1.3596875e-06 -0.0065249022 0 11162200 -0.0065249042 -0.0065249042 2.8175967e-07 1.1012855e-06 1.090103e-06 -1.3461095e-06 -0.0065249042 0 11162300 -0.0065249061 -0.0065249061 2.7603912e-07 1.0860114e-06 1.0749853e-06 -1.3328794e-06 -0.0065249061 0 11162400 -0.006524908 -0.006524908 2.7047673e-07 1.0711447e-06 1.0602707e-06 -1.3199852e-06 -0.006524908 0 11162500 -0.0065249099 -0.0065249099 2.6506764e-07 1.0566722e-06 1.0459464e-06 -1.3074157e-06 -0.0065249099 0 11162600 -0.0065249118 -0.0065249118 2.5980712e-07 1.0425813e-06 1.0319997e-06 -1.2951596e-06 -0.0065249118 0 11162700 -0.0065249137 -0.0065249137 2.5469061e-07 1.0288598e-06 1.0184186e-06 -1.2832066e-06 -0.0065249137 0 11162800 -0.0065249156 -0.0065249156 2.4971368e-07 1.0154959e-06 1.0051915e-06 -1.2715463e-06 -0.0065249156 0 11162900 -0.0065249175 -0.0065249175 2.4487205e-07 1.0024782e-06 9.92307e-07 -1.260169e-06 -0.0065249175 0 11163000 -0.0065249193 -0.0065249193 2.4016159e-07 9.8979579e-07 9.7975437e-07 -1.2490654e-06 -0.0065249193 0 11163100 -0.0065249212 -0.0065249212 2.3557826e-07 9.7743803e-07 9.6752304e-07 -1.2382263e-06 -0.0065249212 0 11163200 -0.0065249231 -0.0065249231 2.3111819e-07 9.6539472e-07 9.5560294e-07 -1.2276431e-06 -0.0065249231 0 11163300 -0.0065249249 -0.0065249249 2.2677761e-07 9.5365595e-07 9.4398424e-07 -1.2173074e-06 -0.0065249249 0 11163400 -0.0065249268 -0.0065249268 2.2255287e-07 9.4221219e-07 9.3265753e-07 -1.2072111e-06 -0.0065249268 0 11163500 -0.0065249286 -0.0065249286 2.1844044e-07 9.3105421e-07 9.2161368e-07 -1.1973466e-06 -0.0065249286 0 11163600 -0.0065249305 -0.0065249305 2.1443692e-07 9.2017314e-07 9.1084389e-07 -1.1877063e-06 -0.0065249305 0 11163700 -0.0065249323 -0.0065249323 2.1053901e-07 9.0956037e-07 9.0033966e-07 -1.178283e-06 -0.0065249323 0 11163800 -0.0065249341 -0.0065249341 2.0674347e-07 8.9920759e-07 8.9009274e-07 -1.1690699e-06 -0.0065249341 0 11163900 -0.0065249359 -0.0065249359 2.0304724e-07 8.8910678e-07 8.8009522e-07 -1.1600603e-06 -0.0065249359 0 11164000 -0.0065249377 -0.0065249377 1.994473e-07 8.7925021e-07 8.7033944e-07 -1.1512477e-06 -0.0065249377 0 11164100 -0.0065249396 -0.0065249396 1.9594076e-07 8.6963039e-07 8.6081797e-07 -1.1426261e-06 -0.0065249396 0 11164200 -0.0065249414 -0.0065249414 1.9252481e-07 8.6024008e-07 8.5152367e-07 -1.1341893e-06 -0.0065249414 0 11164300 -0.0065249432 -0.0065249432 1.8919672e-07 8.5107231e-07 8.4244962e-07 -1.1259318e-06 -0.0065249432 0 11164400 -0.0065249449 -0.0065249449 1.8595386e-07 8.421203e-07 8.3358913e-07 -1.1178479e-06 -0.0065249449 0 11164500 -0.0065249467 -0.0065249467 1.8279368e-07 8.3337755e-07 8.2493575e-07 -1.1099323e-06 -0.0065249467 0 11164600 -0.0065249485 -0.0065249485 1.7971371e-07 8.2483774e-07 8.1648325e-07 -1.1021799e-06 -0.0065249485 0 11164700 -0.0065249503 -0.0065249503 1.7671156e-07 8.1649478e-07 8.0822557e-07 -1.0945857e-06 -0.0065249503 0 11164800 -0.0065249521 -0.0065249521 1.7378493e-07 8.0834279e-07 8.001569e-07 -1.0871449e-06 -0.0065249521 0 11164900 -0.0065249538 -0.0065249538 1.7093157e-07 8.0037604e-07 7.9227159e-07 -1.0798529e-06 -0.0065249538 0 11165000 -0.0065249556 -0.0065249556 1.6814931e-07 7.9258907e-07 7.8456421e-07 -1.0727053e-06 -0.0065249556 0 11165100 -0.0065249573 -0.0065249573 1.6543606e-07 7.8497652e-07 7.7702946e-07 -1.0656978e-06 -0.0065249573 0 11165200 -0.0065249591 -0.0065249591 1.6278978e-07 7.7753326e-07 7.6966227e-07 -1.0588262e-06 -0.0065249591 0 11165300 -0.0065249608 -0.0065249608 1.602085e-07 7.7025432e-07 7.6245771e-07 -1.0520865e-06 -0.0065249608 0 11165400 -0.0065249626 -0.0065249626 1.5769033e-07 7.6313487e-07 7.5541102e-07 -1.0454749e-06 -0.0065249626 0 11165500 -0.0065249643 -0.0065249643 1.5523342e-07 7.5617027e-07 7.485176e-07 -1.0389876e-06 -0.0065249643 0 11165600 -0.006524966 -0.006524966 1.5283598e-07 7.49356e-07 7.4177296e-07 -1.032621e-06 -0.006524966 0 11165700 -0.0065249677 -0.0065249677 1.5049627e-07 7.4268771e-07 7.3517282e-07 -1.0263717e-06 -0.0065249677 0 11165800 -0.0065249695 -0.0065249695 1.4821265e-07 7.3616122e-07 7.2871301e-07 -1.0202363e-06 -0.0065249695 0 11165900 -0.0065249712 -0.0065249712 1.4598347e-07 7.2977242e-07 7.2238948e-07 -1.0142115e-06 -0.0065249712 0 11166000 -0.0065249729 -0.0065249729 1.4380716e-07 7.2351737e-07 7.1619834e-07 -1.0082942e-06 -0.0065249729 0 11166100 -0.0065249746 -0.0065249746 1.4168222e-07 7.1739227e-07 7.1013583e-07 -1.0024814e-06 -0.0065249746 0 11166200 -0.0065249763 -0.0065249763 1.3960716e-07 7.1139342e-07 7.0419828e-07 -9.9677023e-07 -0.0065249763 0 11166300 -0.006524978 -0.006524978 1.3758056e-07 7.0551725e-07 6.9838214e-07 -9.9115773e-07 -0.006524978 0 11166400 -0.0065249797 -0.0065249797 1.3560104e-07 6.9976032e-07 6.9268402e-07 -9.8564122e-07 -0.0065249797 0 11166500 -0.0065249814 -0.0065249814 1.3366725e-07 6.9411925e-07 6.8710057e-07 -9.8021807e-07 -0.0065249814 0 11166600 -0.006524983 -0.006524983 1.3177792e-07 6.8859083e-07 6.8162863e-07 -9.7488571e-07 -0.006524983 0 11166700 -0.0065249847 -0.0065249847 1.2993177e-07 6.8317192e-07 6.7626507e-07 -9.6964167e-07 -0.0065249847 0 11166800 -0.0065249864 -0.0065249864 1.281276e-07 6.7785947e-07 6.710069e-07 -9.6448356e-07 -0.0065249864 0 11166900 -0.006524988 -0.006524988 1.2636422e-07 6.7265056e-07 6.6585119e-07 -9.5940909e-07 -0.006524988 0 11167000 -0.0065249897 -0.0065249897 1.246405e-07 6.6754234e-07 6.6079514e-07 -9.5441599e-07 -0.0065249897 0 11167100 -0.0065249914 -0.0065249914 1.2295532e-07 6.6253205e-07 6.5583602e-07 -9.4950212e-07 -0.0065249914 0 11167200 -0.006524993 -0.006524993 1.2130762e-07 6.5761702e-07 6.5097119e-07 -9.4466536e-07 -0.006524993 0 11167300 -0.0065249947 -0.0065249947 1.1969636e-07 6.5279468e-07 6.4619809e-07 -9.399037e-07 -0.0065249947 0 11167400 -0.0065249963 -0.0065249963 1.1812053e-07 6.4806252e-07 6.4151425e-07 -9.3521519e-07 -0.0065249963 0 11167500 -0.0065249979 -0.0065249979 1.1657915e-07 6.434181e-07 6.3691727e-07 -9.3059792e-07 -0.0065249979 0 11167600 -0.0065249996 -0.0065249996 1.1507128e-07 6.388591e-07 6.324048e-07 -9.2605005e-07 -0.0065249996 0 11167700 -0.0065250012 -0.0065250012 1.1359602e-07 6.3438322e-07 6.2797463e-07 -9.215698e-07 -0.0065250012 0 11167800 -0.0065250028 -0.0065250028 1.1215245e-07 6.2998827e-07 6.2362455e-07 -9.1715546e-07 -0.0065250028 0 11167900 -0.0065250045 -0.0065250045 1.1073974e-07 6.2567212e-07 6.1935246e-07 -9.1280534e-07 -0.0065250045 0 11168000 -0.0065250061 -0.0065250061 1.0935705e-07 6.2143269e-07 6.151563e-07 -9.0851784e-07 -0.0065250061 0 11168100 -0.0065250077 -0.0065250077 1.0800355e-07 6.1726796e-07 6.1103408e-07 -9.0429139e-07 -0.0065250077 0 11168200 -0.0065250093 -0.0065250093 1.0667846e-07 6.1317599e-07 6.0698388e-07 -9.0012448e-07 -0.0065250093 0 11168300 -0.0065250109 -0.0065250109 1.0538105e-07 6.0915493e-07 6.0300385e-07 -8.9601562e-07 -0.0065250109 0 11168400 -0.0065250125 -0.0065250125 1.0411055e-07 6.052029e-07 5.9909215e-07 -8.919634e-07 -0.0065250125 0 11168500 -0.0065250141 -0.0065250141 1.0286627e-07 6.0131818e-07 5.9524707e-07 -8.8796645e-07 -0.0065250141 0 11168600 -0.0065250157 -0.0065250157 1.0164749e-07 5.9749901e-07 5.9146687e-07 -8.8402341e-07 -0.0065250157 0 11168700 -0.0065250173 -0.0065250173 1.0045356e-07 5.9374375e-07 5.8774992e-07 -8.8013299e-07 -0.0065250173 0 11168800 -0.0065250189 -0.0065250189 9.9283813e-08 5.9005077e-07 5.8409462e-07 -8.7629394e-07 -0.0065250189 0 11168900 -0.0065250204 -0.0065250204 9.8137628e-08 5.8641851e-07 5.804994e-07 -8.7250503e-07 -0.0065250204 0 11169000 -0.006525022 -0.006525022 9.7014382e-08 5.8284545e-07 5.7696279e-07 -8.6876509e-07 -0.006525022 0 11169100 -0.0065250236 -0.0065250236 9.5913487e-08 5.7933012e-07 5.7348331e-07 -8.6507297e-07 -0.0065250236 0 11169200 -0.0065250251 -0.0065250251 9.4834356e-08 5.7587108e-07 5.7005954e-07 -8.6142754e-07 -0.0065250251 0 11169300 -0.0065250267 -0.0065250267 9.3776439e-08 5.7246695e-07 5.6669011e-07 -8.5782774e-07 -0.0065250267 0 11169400 -0.0065250283 -0.0065250283 9.2739183e-08 5.6911638e-07 5.633737e-07 -8.5427253e-07 -0.0065250283 0 11169500 -0.0065250298 -0.0065250298 9.1722062e-08 5.6581805e-07 5.60109e-07 -8.5076087e-07 -0.0065250298 0 11169600 -0.0065250314 -0.0065250314 9.0724578e-08 5.6257073e-07 5.5689478e-07 -8.4729178e-07 -0.0065250314 0 11169700 -0.0065250329 -0.0065250329 8.9746207e-08 5.5937315e-07 5.5372978e-07 -8.4386431e-07 -0.0065250329 0 11169800 -0.0065250345 -0.0065250345 8.8786494e-08 5.5622414e-07 5.5061286e-07 -8.4047752e-07 -0.0065250345 0 11169900 -0.006525036 -0.006525036 8.7844955e-08 5.5312253e-07 5.4754285e-07 -8.3713052e-07 -0.006525036 0 11170000 -0.0065250375 -0.0065250375 8.6921133e-08 5.5006719e-07 5.4451864e-07 -8.3382243e-07 -0.0065250375 0 11170100 -0.0065250391 -0.0065250391 8.6014595e-08 5.4705704e-07 5.4153914e-07 -8.305524e-07 -0.0065250391 0 11170200 -0.0065250406 -0.0065250406 8.5124917e-08 5.4409102e-07 5.3860333e-07 -8.273196e-07 -0.0065250406 0 11170300 -0.0065250421 -0.0065250421 8.4251663e-08 5.4116807e-07 5.3571014e-07 -8.2412322e-07 -0.0065250421 0 11170400 -0.0065250436 -0.0065250436 8.3394449e-08 5.3828723e-07 5.3285863e-07 -8.209625e-07 -0.0065250436 0 11170500 -0.0065250452 -0.0065250452 8.255287e-08 5.3544749e-07 5.300478e-07 -8.1783668e-07 -0.0065250452 0 11170600 -0.0065250467 -0.0065250467 8.1726547e-08 5.3264792e-07 5.2727673e-07 -8.1474501e-07 -0.0065250467 0 11170665 -0.0065250477 -0.0065250477 8.119745e-08 5.3084932e-07 5.2549642e-07 -8.1275339e-07 -0.0065250477 0 Loop time of 43.7798 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065248736203 -0.00652504764582 -0.00652504766091 Force two-norm initial, final = 5.53747e-06 3.88454e-06 Force max component initial, final = 3.12853e-06 6.50741e-07 Final line search alpha, max atom move = 1 6.50741e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.379 | 39.379 | 39.379 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89345 | 0.89345 | 0.89345 | 0.0 | 2.04 Output | 0.0034592 | 0.0034592 | 0.0034592 | 0.0 | 0.01 Modify | 0.031302 | 0.031302 | 0.031302 | 0.0 | 0.07 Other | | 3.473 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11170665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11170665 -0.006525536 -0.006525536 -0.00074640502 -9.3325744e-05 -9.9911503e-05 -0.0020459778 -0.006525536 0 11170700 -0.0065255367 -0.0065255367 -5.5645427e-06 3.697587e-05 3.5669416e-05 -8.9338914e-05 -0.0065255367 0 11170800 -0.0065255382 -0.0065255382 -3.5024984e-07 -4.3661428e-07 -4.4236699e-07 -1.7176824e-07 -0.0065255382 0 11170900 -0.0065255396 -0.0065255396 -3.3860456e-07 -4.3124498e-07 -4.3224371e-07 -1.5232498e-07 -0.0065255396 0 11171000 -0.0065255411 -0.0065255411 -3.2747148e-07 -4.0788333e-07 -4.0879796e-07 -1.6573316e-07 -0.0065255411 0 11171100 -0.0065255426 -0.0065255426 -3.16714e-07 -3.8528039e-07 -3.8612654e-07 -1.7873507e-07 -0.0065255426 0 11171200 -0.006525544 -0.006525544 -3.0631831e-07 -3.6342342e-07 -3.6420344e-07 -1.9132808e-07 -0.006525544 0 11171300 -0.0065255455 -0.0065255455 -2.9627119e-07 -3.4228745e-07 -3.4300355e-07 -2.0352258e-07 -0.0065255455 0 11171400 -0.0065255469 -0.0065255469 -2.8655997e-07 -3.2184837e-07 -3.2250271e-07 -2.1532884e-07 -0.0065255469 0 11171500 -0.0065255484 -0.0065255484 -2.7717249e-07 -3.0208289e-07 -3.0267756e-07 -2.2675703e-07 -0.0065255484 0 11171600 -0.0065255498 -0.0065255498 -2.6809706e-07 -2.8296852e-07 -2.8350553e-07 -2.3781712e-07 -0.0065255498 0 11171700 -0.0065255512 -0.0065255512 -2.5932245e-07 -2.6448354e-07 -2.6496484e-07 -2.4851896e-07 -0.0065255512 0 11171800 -0.0065255526 -0.0065255526 -2.5083788e-07 -2.4660699e-07 -2.4703444e-07 -2.588722e-07 -0.0065255526 0 11171900 -0.006525554 -0.006525554 -2.42633e-07 -2.293186e-07 -2.2969402e-07 -2.6888638e-07 -0.006525554 0 11172000 -0.0065255554 -0.0065255554 -2.3469786e-07 -2.1259881e-07 -2.1292396e-07 -2.7857082e-07 -0.0065255554 0 11172100 -0.0065255568 -0.0065255568 -2.270229e-07 -1.9642873e-07 -1.9670531e-07 -2.8793465e-07 -0.0065255568 0 11172200 -0.0065255582 -0.0065255582 -2.1959891e-07 -1.8079011e-07 -1.8101975e-07 -2.9698686e-07 -0.0065255582 0 11172300 -0.0065255596 -0.0065255596 -2.1241705e-07 -1.6566532e-07 -1.6584963e-07 -3.0573621e-07 -0.0065255596 0 11172400 -0.006525561 -0.006525561 -2.0546883e-07 -1.5103735e-07 -1.5117784e-07 -3.1419131e-07 -0.006525561 0 11172500 -0.0065255624 -0.0065255624 -1.9874606e-07 -1.3688972e-07 -1.369879e-07 -3.2236055e-07 -0.0065255624 0 11172600 -0.0065255637 -0.0065255637 -1.9224088e-07 -1.2320659e-07 -1.2326387e-07 -3.3025217e-07 -0.0065255637 0 11172700 -0.0065255651 -0.0065255651 -1.8594572e-07 -1.099726e-07 -1.0999037e-07 -3.3787418e-07 -0.0065255651 0 11172800 -0.0065255665 -0.0065255665 -1.7985329e-07 -9.7172923e-08 -9.7152529e-08 -3.4523441e-07 -0.0065255665 0 11172900 -0.0065255678 -0.0065255678 -1.7395659e-07 -8.4793247e-08 -8.4735977e-08 -3.5234053e-07 -0.0065255678 0 11173000 -0.0065255692 -0.0065255692 -1.6824886e-07 -7.2819742e-08 -7.2726846e-08 -3.592e-07 -0.0065255692 0 11173100 -0.0065255706 -0.0065255706 -1.6272363e-07 -6.1239042e-08 -6.111175e-08 -3.6582009e-07 -0.0065255706 0 11173200 -0.0065255719 -0.0065255719 -1.5737461e-07 -5.0038235e-08 -4.9877706e-08 -3.722079e-07 -0.0065255719 0 11173300 -0.0065255732 -0.0065255732 -1.5219581e-07 -3.9204866e-08 -3.901223e-08 -3.7837033e-07 -0.0065255732 0 11173400 -0.0065255746 -0.0065255746 -1.471814e-07 -2.8726858e-08 -2.8503223e-08 -3.8431412e-07 -0.0065255746 0 11173500 -0.0065255759 -0.0065255759 -1.4232581e-07 -1.8592599e-08 -1.8339011e-08 -3.9004583e-07 -0.0065255759 0 11173600 -0.0065255773 -0.0065255773 -1.3762366e-07 -8.7908249e-09 -8.5083106e-09 -3.9557184e-07 -0.0065255773 0 11173700 -0.0065255786 -0.0065255786 -1.3306975e-07 6.8933226e-10 9.997821e-10 -4.0089837e-07 -0.0065255786 0 11173800 -0.0065255799 -0.0065255799 -1.2865908e-07 9.8583884e-09 1.0195811e-08 -4.0603143e-07 -0.0065255799 0 11173900 -0.0065255812 -0.0065255812 -1.2438683e-07 1.8726478e-08 1.9089941e-08 -4.1097691e-07 -0.0065255812 0 11174000 -0.0065255825 -0.0065255825 -1.2024838e-07 2.73034e-08 2.7692014e-08 -4.1574055e-07 -0.0065255825 0 11174100 -0.0065255839 -0.0065255839 -1.1623922e-07 3.5598652e-08 3.6011547e-08 -4.2032787e-07 -0.0065255839 0 11174200 -0.0065255852 -0.0065255852 -1.1235506e-07 4.3621371e-08 4.4057717e-08 -4.2474427e-07 -0.0065255852 0 11174300 -0.0065255865 -0.0065255865 -1.0859174e-07 5.1380417e-08 5.1839396e-08 -4.2899502e-07 -0.0065255865 0 11174400 -0.0065255878 -0.0065255878 -1.0494522e-07 5.8884344e-08 5.936517e-08 -4.3308518e-07 -0.0065255878 0 11174500 -0.0065255891 -0.0065255891 -1.0141166e-07 6.6141425e-08 6.6643344e-08 -4.3701974e-07 -0.0065255891 0 11174600 -0.0065255904 -0.0065255904 -9.7987304e-08 7.315964e-08 7.3681917e-08 -4.4080347e-07 -0.0065255904 0 11174700 -0.0065255917 -0.0065255917 -9.4668564e-08 7.9946718e-08 8.0488638e-08 -4.4444105e-07 -0.0065255917 0 11174800 -0.006525593 -0.006525593 -9.1451963e-08 8.6510118e-08 8.7070999e-08 -4.4793701e-07 -0.006525593 0 11174900 -0.0065255943 -0.0065255943 -8.8334147e-08 9.2857066e-08 9.3436243e-08 -4.5129575e-07 -0.0065255943 0 11175000 -0.0065255955 -0.0065255955 -8.5311887e-08 9.8994528e-08 9.959135e-08 -4.5452154e-07 -0.0065255955 0 11175100 -0.0065255968 -0.0065255968 -8.2382059e-08 1.0492924e-07 1.0554309e-07 -4.5761851e-07 -0.0065255968 0 11175200 -0.0065255981 -0.0065255981 -7.9541658e-08 1.1066773e-07 1.11298e-07 -4.6059071e-07 -0.0065255981 0 11175300 -0.0065255994 -0.0065255994 -7.6787763e-08 1.162163e-07 1.1686241e-07 -4.63442e-07 -0.0065255994 0 11175400 -0.0065256007 -0.0065256007 -7.4117572e-08 1.2158102e-07 1.2224242e-07 -4.6617616e-07 -0.0065256007 0 11175500 -0.0065256019 -0.0065256019 -7.1528383e-08 1.2676781e-07 1.2744394e-07 -4.687969e-07 -0.0065256019 0 11175600 -0.0065256032 -0.0065256032 -6.9017567e-08 1.3178235e-07 1.3247269e-07 -4.7130774e-07 -0.0065256032 0 11175700 -0.0065256045 -0.0065256045 -6.658261e-08 1.3663014e-07 1.3733417e-07 -4.7371214e-07 -0.0065256045 0 11175800 -0.0065256057 -0.0065256057 -6.4221071e-08 1.4131651e-07 1.4203374e-07 -4.7601346e-07 -0.0065256057 0 11175900 -0.006525607 -0.006525607 -6.1930584e-08 1.4584661e-07 1.4657657e-07 -4.7821493e-07 -0.006525607 0 11176000 -0.0065256082 -0.0065256082 -5.9708891e-08 1.502254e-07 1.5096761e-07 -4.8031968e-07 -0.0065256082 0 11176100 -0.0065256095 -0.0065256095 -5.7553784e-08 1.5445772e-07 1.5521174e-07 -4.823308e-07 -0.0065256095 0 11176200 -0.0065256107 -0.0065256107 -5.546314e-08 1.5854819e-07 1.5931358e-07 -4.842512e-07 -0.0065256107 0 11176300 -0.006525612 -0.006525612 -5.3434902e-08 1.6250135e-07 1.632777e-07 -4.8608376e-07 -0.006525612 0 11176400 -0.0065256132 -0.0065256132 -5.1467113e-08 1.6632152e-07 1.6710841e-07 -4.8783127e-07 -0.0065256132 0 11176500 -0.0065256145 -0.0065256145 -4.9557838e-08 1.7001292e-07 1.7080997e-07 -4.894964e-07 -0.0065256145 0 11176600 -0.0065256157 -0.0065256157 -4.7705239e-08 1.7357962e-07 1.7438644e-07 -4.9108178e-07 -0.0065256157 0 11176700 -0.006525617 -0.006525617 -4.5907525e-08 1.7702556e-07 1.778418e-07 -4.9258994e-07 -0.006525617 0 11176800 -0.0065256182 -0.0065256182 -4.4162959e-08 1.8035456e-07 1.8117984e-07 -4.9402328e-07 -0.0065256182 0 11176900 -0.0065256194 -0.0065256194 -4.2469884e-08 1.835703e-07 1.8440427e-07 -4.9538422e-07 -0.0065256194 0 11177000 -0.0065256207 -0.0065256207 -4.0826679e-08 1.8667634e-07 1.8751868e-07 -4.9667505e-07 -0.0065256207 0 11177100 -0.0065256219 -0.0065256219 -3.9231799e-08 1.896761e-07 1.905265e-07 -4.97898e-07 -0.0065256219 0 11177200 -0.0065256231 -0.0065256231 -3.7683711e-08 1.9257298e-07 1.9343109e-07 -4.990552e-07 -0.0065256231 0 11177300 -0.0065256243 -0.0065256243 -3.6180983e-08 1.9537015e-07 1.9623569e-07 -5.0014879e-07 -0.0065256243 0 11177400 -0.0065256255 -0.0065256255 -3.4722193e-08 1.9807075e-07 1.9894342e-07 -5.0118075e-07 -0.0065256255 0 11177500 -0.0065256268 -0.0065256268 -3.3305982e-08 2.006778e-07 2.0155732e-07 -5.0215307e-07 -0.0065256268 0 11177600 -0.006525628 -0.006525628 -3.1931019e-08 2.0319425e-07 2.0408033e-07 -5.0306764e-07 -0.006525628 0 11177700 -0.0065256292 -0.0065256292 -3.0596057e-08 2.0562288e-07 2.0651526e-07 -5.0392631e-07 -0.0065256292 0 11177800 -0.0065256304 -0.0065256304 -2.9299831e-08 2.0796646e-07 2.0886489e-07 -5.0473085e-07 -0.0065256304 0 11177900 -0.0065256316 -0.0065256316 -2.8041177e-08 2.1022763e-07 2.1113184e-07 -5.0548301e-07 -0.0065256316 0 11178000 -0.0065256328 -0.0065256328 -2.6818923e-08 2.1240895e-07 2.1331872e-07 -5.0618443e-07 -0.0065256328 0 11178100 -0.006525634 -0.006525634 -2.5631975e-08 2.1451289e-07 2.1542797e-07 -5.0683679e-07 -0.006525634 0 11178200 -0.0065256352 -0.0065256352 -2.4479233e-08 2.1654187e-07 2.1746203e-07 -5.074416e-07 -0.0065256352 0 11178300 -0.0065256364 -0.0065256364 -2.3359665e-08 2.1849821e-07 2.1942323e-07 -5.0800043e-07 -0.0065256364 0 11178400 -0.0065256376 -0.0065256376 -2.227225e-08 2.2038415e-07 2.2131382e-07 -5.0851472e-07 -0.0065256376 0 11178500 -0.0065256388 -0.0065256388 -2.1216024e-08 2.2220187e-07 2.2313598e-07 -5.0898592e-07 -0.0065256388 0 11178600 -0.00652564 -0.00652564 -2.019005e-08 2.2395346e-07 2.2489181e-07 -5.0941542e-07 -0.00652564 0 11178700 -0.0065256412 -0.0065256412 -1.9193384e-08 2.2564098e-07 2.2658338e-07 -5.0980451e-07 -0.0065256412 0 11178800 -0.0065256423 -0.0065256423 -1.8225163e-08 2.2726641e-07 2.2821265e-07 -5.1015455e-07 -0.0065256423 0 11178900 -0.0065256435 -0.0065256435 -1.7284522e-08 2.2883164e-07 2.2978156e-07 -5.1046677e-07 -0.0065256435 0 11179000 -0.0065256447 -0.0065256447 -1.6370637e-08 2.3033852e-07 2.3129194e-07 -5.1074237e-07 -0.0065256447 0 11179100 -0.0065256459 -0.0065256459 -1.5482698e-08 2.3178887e-07 2.3274561e-07 -5.1098257e-07 -0.0065256459 0 11179200 -0.0065256471 -0.0065256471 -1.461994e-08 2.3318438e-07 2.3414429e-07 -5.1118849e-07 -0.0065256471 0 11179300 -0.0065256482 -0.0065256482 -1.3781589e-08 2.3452678e-07 2.3548968e-07 -5.1136123e-07 -0.0065256482 0 11179400 -0.0065256494 -0.0065256494 -1.2966938e-08 2.3581766e-07 2.3678341e-07 -5.1150188e-07 -0.0065256494 0 11179500 -0.0065256506 -0.0065256506 -1.217529e-08 2.370586e-07 2.3802702e-07 -5.1161149e-07 -0.0065256506 0 11179600 -0.0065256517 -0.0065256517 -1.1405939e-08 2.3825111e-07 2.3922209e-07 -5.1169102e-07 -0.0065256517 0 11179700 -0.0065256529 -0.0065256529 -1.0658224e-08 2.3939671e-07 2.4037009e-07 -5.1174148e-07 -0.0065256529 0 11179800 -0.0065256541 -0.0065256541 -9.9315191e-09 2.4049681e-07 2.4147245e-07 -5.1176381e-07 -0.0065256541 0 11179900 -0.0065256552 -0.0065256552 -9.2252063e-09 2.4155277e-07 2.4253054e-07 -5.1175892e-07 -0.0065256552 0 11180000 -0.0065256564 -0.0065256564 -8.5386649e-09 2.4256597e-07 2.4354573e-07 -5.1172769e-07 -0.0065256564 0 11180100 -0.0065256575 -0.0065256575 -7.8713334e-09 2.4353768e-07 2.4451932e-07 -5.11671e-07 -0.0065256575 0 11180200 -0.0065256587 -0.0065256587 -7.2226485e-09 2.4446917e-07 2.4545255e-07 -5.1158966e-07 -0.0065256587 0 11180300 -0.0065256598 -0.0065256598 -6.592054e-09 2.4536166e-07 2.4634667e-07 -5.1148449e-07 -0.0065256598 0 11180400 -0.006525661 -0.006525661 -5.9790333e-09 2.4621631e-07 2.4720286e-07 -5.1135627e-07 -0.006525661 0 11180500 -0.0065256621 -0.0065256621 -5.3830583e-09 2.4703431e-07 2.4802226e-07 -5.1120574e-07 -0.0065256621 0 11180600 -0.0065256633 -0.0065256633 -4.8036436e-09 2.4781674e-07 2.4880598e-07 -5.1103365e-07 -0.0065256633 0 11180665 -0.006525664 -0.006525664 -4.435677e-09 2.4830675e-07 2.4929678e-07 -5.1091056e-07 -0.006525664 0 Loop time of 43.8538 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652553598875 -0.0065256640051 -0.00652566401651 Force two-norm initial, final = 6.67192e-06 3.37761e-06 Force max component initial, final = 5.42629e-06 5.69086e-07 Final line search alpha, max atom move = 1 5.69086e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.257 | 39.257 | 39.257 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1499 | 1.1499 | 1.1499 | 0.0 | 2.62 Output | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.05 Modify | 0.010824 | 0.010824 | 0.010824 | 0.0 | 0.02 Other | | 3.412 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11180665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11180665 -0.0065267008 -0.0065267008 -0.0015968675 0.00026420474 -0.00013370451 -0.0049211028 -0.0065267008 0 11180700 -0.0065267024 -0.0065267024 -1.2339929e-05 0.00012072982 6.8570038e-05 -0.00022631965 -0.0065267024 0 11180800 -0.006526704 -0.006526704 -1.0835002e-06 -1.8619987e-06 -2.0868684e-06 6.9836665e-07 -0.006526704 0 11180900 -0.0065267056 -0.0065267056 -1.0516806e-06 -1.9190442e-06 -1.9950918e-06 7.5909417e-07 -0.0065267056 0 11181000 -0.0065267072 -0.0065267072 -1.0212279e-06 -1.8618416e-06 -1.9351846e-06 7.3334247e-07 -0.0065267072 0 11181100 -0.0065267087 -0.0065267087 -9.9179904e-07 -1.8061345e-06 -1.8772433e-06 7.0798075e-07 -0.0065267087 0 11181200 -0.0065267102 -0.0065267102 -9.6335437e-07 -1.7520879e-06 -1.8210291e-06 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-0.0065268006 0 11190200 -0.0065268014 -0.0065268014 -1.1049673e-07 -5.1049437e-08 -5.1691686e-08 -2.2874908e-07 -0.0065268014 0 11190300 -0.0065268023 -0.0065268023 -1.0830999e-07 -4.6682451e-08 -4.7152947e-08 -2.3109457e-07 -0.0065268023 0 11190400 -0.0065268031 -0.0065268031 -1.0617387e-07 -4.2422075e-08 -4.2725122e-08 -2.3337441e-07 -0.0065268031 0 11190500 -0.0065268039 -0.0065268039 -1.0408698e-07 -3.8265419e-08 -3.8405196e-08 -2.3559034e-07 -0.0065268039 0 11190600 -0.0065268048 -0.0065268048 -1.0204802e-07 -3.4209706e-08 -3.4190306e-08 -2.3774404e-07 -0.0065268048 0 11190665 -0.0065268053 -0.0065268053 -1.0074777e-07 -3.1626346e-08 -3.1505611e-08 -2.3911136e-07 -0.0065268053 0 Loop time of 43.8769 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652670083569 -0.00652680533097 -0.00652680533938 Force two-norm initial, final = 1.36949e-05 2.90021e-06 Force max component initial, final = 1.30509e-05 4.87672e-07 Final line search alpha, max atom move = 1 4.87672e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.486 | 39.486 | 39.486 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88512 | 0.88512 | 0.88512 | 0.0 | 2.02 Output | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 0.01 Modify | 0.067926 | 0.067926 | 0.067926 | 0.0 | 0.15 Other | | 3.435 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11190665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11190665 -0.0065282389 -0.0065282389 -0.0022205065 0.0008918049 -2.3965233e-05 -0.0075293592 -0.0065282389 0 11190700 -0.0065282421 -0.0065282421 -1.7566847e-05 0.00021418349 9.411597e-05 -0.000361 -0.0065282421 0 11190800 -0.0065282445 -0.0065282445 -1.8053852e-06 -2.9263384e-06 -3.6039743e-06 1.1141572e-06 -0.0065282445 0 11190900 -0.0065282467 -0.0065282467 -1.7541253e-06 -3.0819836e-06 -3.414031e-06 1.2336388e-06 -0.0065282467 0 11191000 -0.0065282489 -0.0065282489 -1.7050615e-06 -3.0017859e-06 -3.3242509e-06 1.2108524e-06 -0.0065282489 0 11191100 -0.006528251 -0.006528251 -1.6576607e-06 -2.923368e-06 -3.2374125e-06 1.1877984e-06 -0.006528251 0 11191200 -0.0065282531 -0.0065282531 -1.6118564e-06 -2.8471541e-06 -3.15301e-06 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1.99656e-05 4.27135e-07 Final line search alpha, max atom move = 1 4.27135e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0971 | 1.0971 | 1.0971 | 0.0 | 2.51 Output | 0.023808 | 0.023808 | 0.023808 | 0.0 | 0.05 Modify | 0.051531 | 0.051531 | 0.051531 | 0.0 | 0.12 Other | | 3.024 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11200665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11200665 -0.006530263 -0.006530263 -0.0029681208 0.001166439 -1.4287013e-05 -0.010056515 -0.006530263 0 11200700 -0.0065302686 -0.0065302686 -2.3542633e-05 0.00028577519 0.00012866205 -0.00048506514 -0.0065302686 0 11200800 -0.0065302723 -0.0065302723 -2.5447082e-06 -3.730459e-06 -5.0444851e-06 1.1408196e-06 -0.0065302723 0 11200900 -0.0065302758 -0.0065302758 -2.4739701e-06 -3.9508076e-06 -4.8000944e-06 1.3289918e-06 -0.0065302758 0 11201000 -0.0065302792 -0.0065302792 -2.4062391e-06 -3.8561635e-06 -4.6840505e-06 1.3214967e-06 -0.0065302792 0 11201100 -0.0065302825 -0.0065302825 -2.3408197e-06 -3.7634175e-06 -4.5716396e-06 1.312598e-06 -0.0065302825 0 11201200 -0.0065302856 -0.0065302856 -2.2776172e-06 -3.6731497e-06 -4.4622089e-06 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0 11210200 -0.0065303896 -0.0065303896 -3.495069e-07 -5.6413169e-07 -6.8171677e-07 1.9732774e-07 -0.0065303896 0 11210300 -0.0065303901 -0.0065303901 -3.4407655e-07 -5.544083e-07 -6.6988883e-07 1.9206747e-07 -0.0065303901 0 11210400 -0.0065303907 -0.0065303907 -3.3876127e-07 -5.4488817e-07 -6.5830862e-07 1.8691299e-07 -0.0065303907 0 11210500 -0.0065303912 -0.0065303912 -3.3355809e-07 -5.3556627e-07 -6.4697e-07 1.8186201e-07 -0.0065303912 0 11210600 -0.0065303918 -0.0065303918 -3.2846414e-07 -5.2643771e-07 -6.3586702e-07 1.7691231e-07 -0.0065303918 0 11210665 -0.0065303921 -0.0065303921 -3.2521032e-07 -5.2060555e-07 -6.2877368e-07 1.7374826e-07 -0.0065303921 0 Loop time of 43.7572 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653026296301 -0.00653039210126 -0.00653039210667 Force two-norm initial, final = 2.75488e-05 2.32544e-06 Force max component initial, final = 2.66618e-05 3.68809e-07 Final line search alpha, max atom move = 1 3.68809e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.288 | 39.288 | 39.288 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86872 | 0.86872 | 0.86872 | 0.0 | 1.99 Output | 0.0033679 | 0.0033679 | 0.0033679 | 0.0 | 0.01 Modify | 0.088356 | 0.088356 | 0.088356 | 0.0 | 0.20 Other | | 3.508 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11210665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11210665 -0.0065327777 -0.0065327777 -0.0036699892 0.0013729541 1.0979271e-05 -0.012393901 -0.0065327777 0 11210700 -0.0065327862 -0.0065327862 -2.9107797e-05 0.00034944364 0.00016445345 -0.00060122048 -0.0065327862 0 11210800 -0.0065327918 -0.0065327918 -3.2613416e-06 -4.1596587e-06 -6.4152814e-06 7.9091542e-07 -0.0065327918 0 11210900 -0.0065327972 -0.0065327972 -3.1723261e-06 -4.442186e-06 -6.1315681e-06 1.0567757e-06 -0.0065327972 0 11211000 -0.0065328023 -0.0065328023 -3.0870623e-06 -4.3424585e-06 -5.993178e-06 1.0744495e-06 -0.0065328023 0 11211100 -0.0065328072 -0.0065328072 -3.0047187e-06 -4.2445228e-06 -5.8589138e-06 1.0892804e-06 -0.0065328072 0 11211200 -0.006532812 -0.006532812 -2.9251743e-06 -4.1490904e-06 -5.7280137e-06 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final = 3.28502e-05 3.87912e-07 Final line search alpha, max atom move = 1 3.87912e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.754 | 39.754 | 39.754 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0276 | 1.0276 | 1.0276 | 0.0 | 2.34 Output | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 0.01 Modify | 0.067919 | 0.067919 | 0.067919 | 0.0 | 0.15 Other | | 3.05 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11220665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11220665 -0.0065356715 -0.0065356715 -0.0041476147 0.0015029818 0.00047459983 -0.014420426 -0.0065356715 0 11220700 -0.0065356832 -0.0065356832 -3.3021354e-05 0.00038084502 0.00023180874 -0.00071171783 -0.0065356832 0 11220800 -0.0065356911 -0.0065356911 -3.8976957e-06 -4.2217256e-06 -7.5707858e-06 9.9424441e-08 -0.0065356911 0 11220900 -0.0065356987 -0.0065356987 -3.7932349e-06 -4.4893739e-06 -7.338967e-06 4.486362e-07 -0.0065356987 0 11221000 -0.006535706 -0.006535706 -3.693119e-06 -4.3937013e-06 -7.183469e-06 4.978134e-07 -0.006535706 0 11221100 -0.0065358288 -0.0065358288 -4.2220112e-05 4.9269752e-05 -0.00017133068 -4.5994083e-06 -0.0065358288 0 11221200 -0.0065358356 -0.0065358356 -3.5299186e-06 -3.9368779e-06 -7.2531744e-06 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-0.0065360427 -6.2274996e-07 -8.5125929e-07 -1.3955851e-06 3.785945e-07 -0.0065360427 0 11230300 -0.0065360435 -0.0065360435 -6.1410325e-07 -8.3944932e-07 -1.3760447e-06 3.7318422e-07 -0.0065360435 0 11230400 -0.0065360443 -0.0065360443 -6.056302e-07 -8.2786839e-07 -1.3568849e-06 3.6786265e-07 -0.0065360443 0 11230500 -0.0065360451 -0.0065360451 -5.9732646e-07 -8.1651119e-07 -1.3380968e-06 3.6262863e-07 -0.0065360451 0 11230600 -0.0065360459 -0.0065360459 -5.8918783e-07 -8.0537253e-07 -1.319672e-06 3.57481e-07 -0.0065360459 0 11230665 -0.0065360464 -0.0065360464 -5.8398433e-07 -7.9824718e-07 -1.3078866e-06 3.5418078e-07 -0.0065360464 0 Loop time of 43.9095 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653567154723 -0.00653604638435 -0.00653604639212 Force two-norm initial, final = 3.94874e-05 2.78615e-06 Force max component initial, final = 3.82092e-05 5.80619e-07 Final line search alpha, max atom move = 1 5.80619e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.652 | 39.652 | 39.652 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1454 | 1.1454 | 1.1454 | 0.0 | 2.61 Output | 0.02383 | 0.02383 | 0.02383 | 0.0 | 0.05 Modify | 0.068175 | 0.068175 | 0.068175 | 0.0 | 0.16 Other | | 3.02 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11230665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11230665 -0.0065388287 -0.0065388287 -0.0042189611 0.0020978111 0.00078309156 -0.015537786 -0.0065388287 0 11230700 -0.0065388429 -0.0065388429 -3.3983053e-05 0.00043924684 0.0002466545 -0.0007878505 -0.0065388429 0 11230800 -0.0065388533 -0.0065388533 -4.3887432e-06 -3.6518569e-06 -8.6910332e-06 -8.2333947e-07 -0.0065388533 0 11230900 -0.0065388632 -0.0065388632 -4.2726733e-06 -4.0180141e-06 -8.4010557e-06 -3.9895004e-07 -0.0065388632 0 11231000 -0.0065388728 -0.0065388728 -4.1613988e-06 -3.9357519e-06 -8.2320167e-06 -3.1642784e-07 -0.0065388728 0 11231100 -0.006538882 -0.006538882 -4.0539484e-06 -3.8546648e-06 -8.0674736e-06 -2.3970687e-07 -0.006538882 0 11231200 -0.0065388909 -0.0065388909 -3.9501618e-06 -3.7755631e-06 -7.9066311e-06 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-2.7603163e-06 -5.8076191e-06 4.953707e-07 -0.0065397068 0 11233100 -0.0065397118 -0.0065397118 -2.6319148e-06 -2.7082531e-06 -5.6991736e-06 5.1168221e-07 -0.0065397118 0 11233200 -0.0065397168 -0.0065397168 -2.5747089e-06 -2.6573876e-06 -5.5931176e-06 5.2637859e-07 -0.0065397168 0 11233300 -0.0065397215 -0.0065397215 -2.5191746e-06 -2.6076895e-06 -5.4893969e-06 5.395625e-07 -0.0065397215 0 11233400 -0.0065397261 -0.0065397261 -2.4652525e-06 -2.5591295e-06 -5.3879587e-06 5.5133071e-07 -0.0065397261 0 11233500 -0.0065397306 -0.0065397306 -2.4128852e-06 -2.5116791e-06 -5.2887509e-06 5.6177437e-07 -0.0065397306 0 11233600 -0.006539735 -0.006539735 -2.362018e-06 -2.4653104e-06 -5.1917231e-06 5.7097938e-07 -0.006539735 0 11233700 -0.0065397393 -0.0065397393 -2.3125984e-06 -2.4199964e-06 -5.0968256e-06 5.7902664e-07 -0.0065397393 0 11233800 -0.0065397434 -0.0065397434 -2.2645761e-06 -2.3757109e-06 -5.0040097e-06 5.8599239e-07 -0.0065397434 0 11233900 -0.0065397474 -0.0065397474 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11239300 -0.0065398734 -0.0065398734 -8.7674416e-07 -9.7956313e-07 -2.0517469e-06 4.0107758e-07 -0.0065398734 0 11239400 -0.0065398748 -0.0065398748 -8.6444504e-07 -9.6617149e-07 -2.0233277e-06 3.9616407e-07 -0.0065398748 0 11239500 -0.0065398761 -0.0065398761 -8.5239834e-07 -9.5303921e-07 -1.9954611e-06 3.9130532e-07 -0.0065398761 0 11239600 -0.0065398775 -0.0065398775 -8.4059761e-07 -9.4016033e-07 -1.9681347e-06 3.8650224e-07 -0.0065398775 0 11239700 -0.0065398788 -0.0065398788 -8.290366e-07 -9.2752909e-07 -1.9413362e-06 3.8175555e-07 -0.0065398788 0 11239800 -0.0065398802 -0.0065398802 -8.1770923e-07 -9.1513984e-07 -1.9150537e-06 3.770659e-07 -0.0065398802 0 11239900 -0.0065398815 -0.0065398815 -8.0660961e-07 -9.0298705e-07 -1.8892756e-06 3.7243381e-07 -0.0065398815 0 11240000 -0.0065398828 -0.0065398828 -7.9573203e-07 -8.9106539e-07 -1.8639904e-06 3.6785967e-07 -0.0065398828 0 11240100 -0.006539884 -0.006539884 -7.8507093e-07 -8.7936961e-07 -1.839187e-06 3.6334382e-07 -0.006539884 0 11240200 -0.0065398853 -0.0065398853 -7.7462092e-07 -8.6789459e-07 -1.8148547e-06 3.588865e-07 -0.0065398853 0 11240300 -0.0065398865 -0.0065398865 -7.6437677e-07 -8.5663536e-07 -1.7909828e-06 3.5448784e-07 -0.0065398865 0 11240400 -0.0065398877 -0.0065398877 -7.5433339e-07 -8.4558704e-07 -1.767561e-06 3.5014791e-07 -0.0065398877 0 11240500 -0.0065398889 -0.0065398889 -7.4448583e-07 -8.3474491e-07 -1.7445793e-06 3.4586671e-07 -0.0065398889 0 11240600 -0.0065398901 -0.0065398901 -7.3482933e-07 -8.2410433e-07 -1.7220278e-06 3.4164416e-07 -0.0065398901 0 11240665 -0.0065398909 -0.0065398909 -7.2865282e-07 -8.1729389e-07 -1.7075955e-06 3.3893091e-07 -0.0065398909 0 Loop time of 44.0055 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653882869176 -0.00653989089533 -0.00653989090709 Force two-norm initial, final = 4.28455e-05 3.42815e-06 Force max component initial, final = 4.11539e-05 7.92313e-07 Final line search alpha, max atom move = 1 7.92313e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.695 | 39.695 | 39.695 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0071 | 1.0071 | 1.0071 | 0.0 | 2.29 Output | 0.060553 | 0.060553 | 0.060553 | 0.0 | 0.14 Modify | 0.071903 | 0.071903 | 0.071903 | 0.0 | 0.16 Other | | 3.171 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11240665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11240665 -0.0065430956 -0.0065430956 -0.0047812471 0.0019623826 0.00088871634 -0.01719484 -0.0065430956 0 11240700 -0.0065431131 -0.0065431131 -3.8029426e-05 0.00046422475 0.00029318282 -0.00087149585 -0.0065431131 0 11240800 -0.0065431267 -0.0065431267 -4.8620687e-06 -2.8264408e-06 -9.7888694e-06 -1.9708959e-06 -0.0065431267 0 11240900 -0.0065431396 -0.0065431396 -4.7353946e-06 -3.2090412e-06 -9.5307712e-06 -1.4663715e-06 -0.0065431396 0 11241000 -0.0065431522 -0.0065431522 -4.6138646e-06 -3.1447907e-06 -9.349458e-06 -1.3473449e-06 -0.0065431522 0 11241100 -0.0065431642 -0.0065431642 -4.496517e-06 -3.081369e-06 -9.1726187e-06 -1.2355632e-06 -0.0065431642 0 11241200 -0.0065431759 -0.0065431759 -4.3831763e-06 -3.0195444e-06 -8.9995346e-06 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-2.0085216e-06 -1.5574056e-06 -4.7443416e-06 2.7618254e-07 -0.0065435407 0 11244900 -0.0065435448 -0.0065435448 -1.9712181e-06 -1.5314506e-06 -4.665086e-06 2.8288245e-07 -0.0065435448 0 11245000 -0.0065435488 -0.0065435488 -1.9348897e-06 -1.5060624e-06 -4.5874884e-06 2.8888185e-07 -0.0065435488 0 11245100 -0.0065435527 -0.0065435527 -1.8995048e-06 -1.4812269e-06 -4.5115122e-06 2.9422467e-07 -0.0065435527 0 11245200 -0.0065435566 -0.0065435566 -1.8650333e-06 -1.4569305e-06 -4.4371217e-06 2.989524e-07 -0.0065435566 0 11245300 -0.0065435603 -0.0065435603 -1.8314458e-06 -1.4331598e-06 -4.3642818e-06 3.031042e-07 -0.0065435603 0 11245400 -0.006543564 -0.006543564 -1.7987143e-06 -1.4099019e-06 -4.2929582e-06 3.06717e-07 -0.006543564 0 11245500 -0.0065435676 -0.0065435676 -1.7668119e-06 -1.3871442e-06 -4.2231173e-06 3.0982568e-07 -0.0065435676 0 11245600 -0.0065435711 -0.0065435711 -1.7357126e-06 -1.3648744e-06 -4.1547264e-06 3.1246312e-07 -0.0065435711 0 11245700 -0.0065435746 -0.0065435746 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-1.4638067e-06 -1.1665443e-06 -3.5438205e-06 3.189447e-07 -0.0065436029 0 11246700 -0.0065436058 -0.0065436058 -1.4400738e-06 -1.1489214e-06 -3.4894023e-06 3.1810216e-07 -0.0065436058 0 11246800 -0.0065436086 -0.0065436086 -1.4168968e-06 -1.1316626e-06 -3.436091e-06 3.1706308e-07 -0.0065436086 0 11246900 -0.0065436114 -0.0065436114 -1.3942595e-06 -1.1147593e-06 -3.3838619e-06 3.1584267e-07 -0.0065436114 0 11247000 -0.0065436141 -0.0065436141 -1.3721463e-06 -1.098203e-06 -3.332691e-06 3.1445519e-07 -0.0065436141 0 11247100 -0.0065436168 -0.0065436168 -1.350542e-06 -1.0819855e-06 -3.2825545e-06 3.129141e-07 -0.0065436168 0 11247200 -0.0065436194 -0.0065436194 -1.3294321e-06 -1.0660987e-06 -3.2334295e-06 3.1123199e-07 -0.0065436194 0 11247300 -0.006543622 -0.006543622 -1.3088025e-06 -1.050535e-06 -3.1852934e-06 3.0942076e-07 -0.006543622 0 11247400 -0.0065436246 -0.0065436246 -1.2886397e-06 -1.0352867e-06 -3.138124e-06 3.0749158e-07 -0.0065436246 0 11247500 -0.0065436271 -0.0065436271 -1.2689305e-06 -1.0203464e-06 -3.0918999e-06 3.0545488e-07 -0.0065436271 0 11247600 -0.0065436296 -0.0065436296 -1.2496621e-06 -1.0057069e-06 -3.0466e-06 3.0332055e-07 -0.0065436296 0 11247700 -0.006543632 -0.006543632 -1.2308223e-06 -9.9136109e-07 -3.0022036e-06 3.0109779e-07 -0.006543632 0 11247800 -0.0065436344 -0.0065436344 -1.2123992e-06 -9.7730224e-07 -2.9586906e-06 2.9879527e-07 -0.0065436344 0 11247900 -0.0065436368 -0.0065436368 -1.1943813e-06 -9.635236e-07 -2.9160414e-06 2.9642111e-07 -0.0065436368 0 11248000 -0.0065436391 -0.0065436391 -1.1767575e-06 -9.5001869e-07 -2.8742366e-06 2.9398292e-07 -0.0065436391 0 11248100 -0.0065436414 -0.0065436414 -1.1595169e-06 -9.3678115e-07 -2.8332575e-06 2.9148785e-07 -0.0065436414 0 11248200 -0.0065436437 -0.0065436437 -1.1426493e-06 -9.2380479e-07 -2.7930857e-06 2.8894256e-07 -0.0065436437 0 11248300 -0.0065436459 -0.0065436459 -1.1261445e-06 -9.1108357e-07 -2.7537031e-06 2.8635332e-07 -0.0065436459 0 11248400 -0.0065436481 -0.0065436481 -1.1099927e-06 -8.9861163e-07 -2.7150924e-06 2.8372595e-07 -0.0065436481 0 11248500 -0.0065436503 -0.0065436503 -1.0941845e-06 -8.8638322e-07 -2.6772362e-06 2.8106594e-07 -0.0065436503 0 11248600 -0.0065436524 -0.0065436524 -1.0787107e-06 -8.7439273e-07 -2.6401178e-06 2.7837838e-07 -0.0065436524 0 11248700 -0.0065436545 -0.0065436545 -1.0635625e-06 -8.6263475e-07 -2.6037209e-06 2.7566803e-07 -0.0065436545 0 11248800 -0.0065436566 -0.0065436566 -1.0487313e-06 -8.5110393e-07 -2.5680294e-06 2.7293936e-07 -0.0065436566 0 11248900 -0.0065436586 -0.0065436586 -1.0342088e-06 -8.3979511e-07 -2.5330277e-06 2.7019649e-07 -0.0065436586 0 11249000 -0.0065436607 -0.0065436607 -1.0199868e-06 -8.2870321e-07 -2.4987005e-06 2.6744329e-07 -0.0065436607 0 11249100 -0.0065436626 -0.0065436626 -1.0060576e-06 -8.1782332e-07 -2.4650328e-06 2.6468334e-07 -0.0065436626 0 11249200 -0.0065436646 -0.0065436646 -9.9241356e-07 -8.0715061e-07 -2.43201e-06 2.6191998e-07 -0.0065436646 0 11249300 -0.0065436666 -0.0065436666 -9.7904737e-07 -7.9668041e-07 -2.399618e-06 2.5915632e-07 -0.0065436666 0 11249400 -0.0065436685 -0.0065436685 -9.6595189e-07 -7.8640813e-07 -2.3678427e-06 2.5639522e-07 -0.0065436685 0 11249500 -0.0065436704 -0.0065436704 -9.531202e-07 -7.7632932e-07 -2.3366706e-06 2.5363935e-07 -0.0065436704 0 11249600 -0.0065436722 -0.0065436722 -9.4054559e-07 -7.6643962e-07 -2.3060884e-06 2.508912e-07 -0.0065436722 0 11249700 -0.0065436741 -0.0065436741 -9.2822158e-07 -7.5673479e-07 -2.2760829e-06 2.48153e-07 -0.0065436741 0 11249800 -0.0065436759 -0.0065436759 -9.1614183e-07 -7.4721068e-07 -2.2466417e-06 2.4542688e-07 -0.0065436759 0 11249900 -0.0065436777 -0.0065436777 -9.0430022e-07 -7.3786323e-07 -2.2177522e-06 2.4271477e-07 -0.0065436777 0 11250000 -0.0065436795 -0.0065436795 -8.9269083e-07 -7.2868855e-07 -2.1894024e-06 2.4001844e-07 -0.0065436795 0 11250100 -0.0065436812 -0.0065436812 -8.8130786e-07 -7.1968275e-07 -2.1615804e-06 2.3733953e-07 -0.0065436812 0 11250200 -0.006543683 -0.006543683 -8.7014572e-07 -7.1084209e-07 -2.1342746e-06 2.3467954e-07 -0.006543683 0 11250300 -0.0065436847 -0.0065436847 -8.5919896e-07 -7.0216291e-07 -2.1074738e-06 2.3203983e-07 -0.0065436847 0 11250400 -0.0065436864 -0.0065436864 -8.4846232e-07 -6.9364165e-07 -2.0811669e-06 2.2942163e-07 -0.0065436864 0 11250500 -0.0065436881 -0.0065436881 -8.3793064e-07 -6.8527481e-07 -2.0553432e-06 2.2682609e-07 -0.0065436881 0 11250600 -0.0065436897 -0.0065436897 -8.2759896e-07 -6.7705899e-07 -2.0299921e-06 2.2425421e-07 -0.0065436897 0 11250665 -0.0065436908 -0.0065436908 -8.2098831e-07 -6.7179811e-07 -2.0137625e-06 2.2259564e-07 -0.0065436908 0 Loop time of 43.9876 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654309556347 -0.00654369075664 -0.00654369077297 Force two-norm initial, final = 4.73648e-05 4.04074e-06 Force max component initial, final = 4.55217e-05 9.57798e-07 Final line search alpha, max atom move = 1 9.57798e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.718 | 39.718 | 39.718 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82425 | 0.82425 | 0.82425 | 0.0 | 1.87 Output | 0.0034211 | 0.0034211 | 0.0034211 | 0.0 | 0.01 Modify | 0.067996 | 0.067996 | 0.067996 | 0.0 | 0.15 Other | | 3.374 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11250665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11250665 -0.0065477993 -0.0065477993 -0.0060384364 0.00098832627 0.00061268706 -0.019716323 -0.0065477993 0 11250700 -0.0065478215 -0.0065478215 -4.6345187e-05 0.00046349031 0.00036989863 -0.0009724245 -0.0065478215 0 11250800 -0.0065478385 -0.0065478385 -5.2080402e-06 -1.6361407e-06 -1.0661118e-05 -3.3268625e-06 -0.0065478385 0 11250900 -0.0065478548 -0.0065478548 -5.074226e-06 -1.9689933e-06 -1.0516359e-05 -2.7373254e-06 -0.0065478548 0 11251000 -0.0065478706 -0.0065478706 -4.9456915e-06 -1.9279151e-06 -1.0327041e-05 -2.5821188e-06 -0.0065478706 0 11251100 -0.0065478859 -0.0065478859 -4.821583e-06 -1.8874791e-06 -1.0141868e-05 -2.4354023e-06 -0.0065478859 0 11251200 -0.0065479006 -0.0065479006 -4.7017154e-06 -1.848209e-06 -9.9604004e-06 -2.2965369e-06 -0.0065479006 0 11251300 -0.0065479149 -0.0065479149 -4.5859131e-06 -1.8100629e-06 -9.7825651e-06 -2.1651112e-06 -0.0065479149 0 11251400 -0.0065479287 -0.0065479287 -4.4740086e-06 -1.7729997e-06 -9.6082906e-06 -2.0407355e-06 -0.0065479287 0 11251500 -0.0065479421 -0.0065479421 -4.3658426e-06 -1.7369802e-06 -9.4375071e-06 -1.9230407e-06 -0.0065479421 0 11251600 -0.006547955 -0.006547955 -4.2612633e-06 -1.7019669e-06 -9.2701462e-06 -1.8116767e-06 -0.006547955 0 11251700 -0.0065479675 -0.0065479675 -4.1601256e-06 -1.6679241e-06 -9.1061407e-06 -1.7063121e-06 -0.0065479675 0 11251800 -0.0065479797 -0.0065479797 -4.0622917e-06 -1.6348174e-06 -8.945425e-06 -1.6066326e-06 -0.0065479797 0 11251900 -0.0065479915 -0.0065479915 -3.9676297e-06 -1.6026143e-06 -8.7879344e-06 -1.5123404e-06 -0.0065479915 0 11252000 -0.0065480029 -0.0065480029 -3.8760141e-06 -1.5712835e-06 -8.6336056e-06 -1.4231532e-06 -0.0065480029 0 11252100 -0.006548014 -0.006548014 -3.787325e-06 -1.540795e-06 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-0.0065483411 -2.1918847e-06 -9.5498134e-07 -5.4181312e-06 -2.0254151e-07 -0.0065483411 0 11254900 -0.0065483467 -0.0065483467 -2.1524247e-06 -9.3971292e-07 -5.3316448e-06 -1.8591625e-07 -0.0065483467 0 11255000 -0.0065483521 -0.0065483521 -2.1139929e-06 -9.2478856e-07 -5.2468915e-06 -1.7029854e-07 -0.0065483521 0 11255100 -0.0065483574 -0.0065483574 -2.0765558e-06 -9.1019877e-07 -5.163835e-06 -1.5563348e-07 -0.0065483574 0 11255200 -0.0065483627 -0.0065483627 -2.0400812e-06 -8.9593433e-07 -5.0824402e-06 -1.4186903e-07 -0.0065483627 0 11255300 -0.0065483678 -0.0065483678 -2.0045382e-06 -8.8198637e-07 -5.0026722e-06 -1.2895591e-07 -0.0065483678 0 11255400 -0.0065483728 -0.0065483728 -1.9698969e-06 -8.683463e-07 -4.9244971e-06 -1.1684738e-07 -0.0065483728 0 11255500 -0.0065483777 -0.0065483777 -1.9361289e-06 -8.5500579e-07 -4.8478816e-06 -1.0549915e-07 -0.0065483777 0 11255600 -0.0065483826 -0.0065483826 -1.9032063e-06 -8.419568e-07 -4.7727929e-06 -9.4869242e-08 -0.0065483826 0 11255700 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11257500 -0.0065484601 -0.0065484601 -1.4081947e-06 -6.403648e-07 -3.5971616e-06 1.2942378e-08 -0.0065484601 0 11257600 -0.0065484636 -0.0065484636 -1.387708e-06 -6.3179088e-07 -3.5466608e-06 1.5327617e-08 -0.0065484636 0 11257700 -0.006548467 -0.006548467 -1.3676711e-06 -6.233865e-07 -3.4971334e-06 1.7506587e-08 -0.006548467 0 11257800 -0.0065484704 -0.0065484704 -1.3480715e-06 -6.1514758e-07 -3.4485589e-06 1.9491895e-08 -0.0065484704 0 11257900 -0.0065484737 -0.0065484737 -1.3288972e-06 -6.0707011e-07 -3.4009168e-06 2.1295471e-08 -0.0065484737 0 11258000 -0.006548477 -0.006548477 -1.3101363e-06 -5.9915021e-07 -3.3541873e-06 2.2928607e-08 -0.006548477 0 11258100 -0.0065484802 -0.0065484802 -1.2917776e-06 -5.9138409e-07 -3.3083508e-06 2.4401988e-08 -0.0065484802 0 11258200 -0.0065484834 -0.0065484834 -1.2738102e-06 -5.837681e-07 -3.2633882e-06 2.5725696e-08 -0.0065484834 0 11258300 -0.0065484866 -0.0065484866 -1.2562234e-06 -5.7629864e-07 -3.219281e-06 2.6909263e-08 -0.0065484866 0 11258400 -0.0065484897 -0.0065484897 -1.2390071e-06 -5.6897225e-07 -3.1760107e-06 2.796169e-08 -0.0065484897 0 11258500 -0.0065484927 -0.0065484927 -1.2221513e-06 -5.6178556e-07 -3.1335597e-06 2.8891502e-08 -0.0065484927 0 11258600 -0.0065484958 -0.0065484958 -1.2056463e-06 -5.5473527e-07 -3.0919103e-06 2.9706738e-08 -0.0065484958 0 11258700 -0.0065484987 -0.0065484987 -1.1894829e-06 -5.4781819e-07 -3.0510455e-06 3.0414995e-08 -0.0065484987 0 11258800 -0.0065485017 -0.0065485017 -1.1736521e-06 -5.4103122e-07 -3.0109485e-06 3.1023432e-08 -0.0065485017 0 11258900 -0.0065485046 -0.0065485046 -1.1581451e-06 -5.3437131e-07 -2.971603e-06 3.1538833e-08 -0.0065485046 0 11259000 -0.0065485075 -0.0065485075 -1.1429536e-06 -5.2783554e-07 -2.9329928e-06 3.1967577e-08 -0.0065485075 0 11259100 -0.0065485103 -0.0065485103 -1.1280692e-06 -5.2142102e-07 -2.8951024e-06 3.2315681e-08 -0.0065485103 0 11259200 -0.0065485131 -0.0065485131 -1.1134842e-06 -5.1512498e-07 -2.8579163e-06 3.2588861e-08 -0.0065485131 0 11259300 -0.0065485159 -0.0065485159 -1.0991906e-06 -5.0894468e-07 -2.8214197e-06 3.2792464e-08 -0.0065485159 0 11259400 -0.0065485186 -0.0065485186 -1.0851812e-06 -5.0287749e-07 -2.7855977e-06 3.293156e-08 -0.0065485186 0 11259500 -0.0065485213 -0.0065485213 -1.0714487e-06 -4.9692084e-07 -2.7504361e-06 3.3010893e-08 -0.0065485213 0 11259600 -0.006548524 -0.006548524 -1.057986e-06 -4.9107221e-07 -2.7159208e-06 3.3034962e-08 -0.006548524 0 11259700 -0.0065485266 -0.0065485266 -1.0447864e-06 -4.8532915e-07 -2.682038e-06 3.3008026e-08 -0.0065485266 0 11259800 -0.0065485292 -0.0065485292 -1.0318432e-06 -4.7968931e-07 -2.6487744e-06 3.2934051e-08 -0.0065485292 0 11259900 -0.0065485318 -0.0065485318 -1.0191501e-06 -4.7415033e-07 -2.6161167e-06 3.2816791e-08 -0.0065485318 0 11260000 -0.0065485344 -0.0065485344 -1.0067008e-06 -4.6870999e-07 -2.5840522e-06 3.2659773e-08 -0.0065485344 0 11260100 -0.0065485369 -0.0065485369 -9.9448932e-07 -4.6336606e-07 -2.5525682e-06 3.2466327e-08 -0.0065485369 0 11260200 -0.0065485394 -0.0065485394 -9.8250979e-07 -4.5811642e-07 -2.5216525e-06 3.2239575e-08 -0.0065485394 0 11260300 -0.0065485418 -0.0065485418 -9.7075653e-07 -4.5295896e-07 -2.4912931e-06 3.1982464e-08 -0.0065485418 0 11260400 -0.0065485443 -0.0065485443 -9.5922402e-07 -4.4789167e-07 -2.4614781e-06 3.1697743e-08 -0.0065485443 0 11260500 -0.0065485467 -0.0065485467 -9.4790689e-07 -4.4291253e-07 -2.4321962e-06 3.138801e-08 -0.0065485467 0 11260600 -0.0065485491 -0.0065485491 -9.3679997e-07 -4.3801963e-07 -2.403436e-06 3.1055691e-08 -0.0065485491 0 11260665 -0.0065485506 -0.0065485506 -9.2969078e-07 -4.348846e-07 -2.3850164e-06 3.0828665e-08 -0.0065485506 0 Loop time of 44.1616 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654779934117 -0.00654855059328 -0.00654855061684 Force two-norm initial, final = 5.38952e-05 4.85311e-06 Force max component initial, final = 5.2173e-05 1.15909e-06 Final line search alpha, max atom move = 1 1.15909e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.045 | 40.045 | 40.045 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99978 | 0.99978 | 0.99978 | 0.0 | 2.26 Output | 0.0034885 | 0.0034885 | 0.0034885 | 0.0 | 0.01 Modify | 0.05161 | 0.05161 | 0.05161 | 0.0 | 0.12 Other | | 3.061 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11260665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260665 -0.0065526465 -0.0065526465 -0.0059175697 0.00073989025 0.0011353756 -0.019627975 -0.0065526465 0 11260700 -0.0065526694 -0.0065526694 -4.5045468e-05 0.00042423399 0.00042099372 -0.00098036411 -0.0065526694 0 11260800 -0.0065526887 -0.0065526887 -5.1577273e-06 -1.1281368e-07 -1.0934311e-05 -4.4260571e-06 -0.0065526887 0 11260900 -0.0065527074 -0.0065527074 -5.0260976e-06 -3.6015335e-07 -1.0913213e-05 -3.8049262e-06 -0.0065527074 0 11261000 -0.0065527254 -0.0065527254 -4.8995219e-06 -3.4608539e-07 -1.0724096e-05 -3.6283838e-06 -0.0065527254 0 11261100 -0.0065527429 -0.0065527429 -4.7773535e-06 -3.3252295e-07 -1.0538677e-05 -3.4608604e-06 -0.0065527429 0 11261200 -0.0065527598 -0.0065527598 -4.6594072e-06 -3.1967673e-07 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-1.0369293e-06 -7.5130435e-08 -2.7860089e-06 -2.4964868e-07 -0.0065535035 0 11270200 -0.0065535068 -0.0065535068 -1.025157e-06 -7.4779509e-08 -2.7534827e-06 -2.4720872e-07 -0.0065535068 0 11270300 -0.00655351 -0.00655351 -1.0136024e-06 -7.4432025e-08 -2.7215306e-06 -2.4484458e-07 -0.00655351 0 11270400 -0.0065535131 -0.0065535131 -1.0022603e-06 -7.4087794e-08 -2.6901406e-06 -2.4255241e-07 -0.0065535131 0 11270500 -0.0065535163 -0.0065535163 -9.9112544e-07 -7.374662e-08 -2.6593012e-06 -2.4032854e-07 -0.0065535163 0 11270600 -0.0065535194 -0.0065535194 -9.8019288e-07 -7.340833e-08 -2.6290008e-06 -2.3816947e-07 -0.0065535194 0 11270665 -0.0065535214 -0.0065535214 -9.7319289e-07 -7.3189911e-08 -2.6095895e-06 -2.3679926e-07 -0.0065535214 0 Loop time of 44.0801 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655264645652 -0.00655352133579 -0.0065535213665 Force two-norm initial, final = 5.38925e-05 5.54124e-06 Force max component initial, final = 5.19106e-05 1.31257e-06 Final line search alpha, max atom move = 1 1.31257e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.965 | 39.965 | 39.965 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94947 | 0.94947 | 0.94947 | 0.0 | 2.15 Output | 0.084903 | 0.084903 | 0.084903 | 0.0 | 0.19 Modify | 0.067817 | 0.067817 | 0.067817 | 0.0 | 0.15 Other | | 3.013 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11270665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11270665 -0.0065574486 -0.0065574486 -0.0055606851 0.00032428444 0.001759424 -0.018765764 -0.0065574486 0 11270700 -0.0065574706 -0.0065574706 -4.1773658e-05 0.00034955637 0.00047418272 -0.00094906006 -0.0065574706 0 11270800 -0.006557491 -0.006557491 -4.7511704e-06 1.3894696e-06 -1.0464162e-05 -5.1788191e-06 -0.006557491 0 11270900 -0.0065575106 -0.0065575106 -4.6302874e-06 1.2913918e-06 -1.0619996e-05 -4.5622578e-06 -0.0065575106 0 11271000 -0.0065575296 -0.0065575296 -4.5138872e-06 1.2790191e-06 -1.0440468e-05 -4.3802132e-06 -0.0065575296 0 11271100 -0.0065575481 -0.0065575481 -4.4016159e-06 1.266114e-06 -1.0263957e-05 -4.2070049e-06 -0.0065575481 0 11271200 -0.006557566 -0.006557566 -4.2932983e-06 1.2529319e-06 -1.0090811e-05 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5.1932118e-07 -3.9343685e-06 -7.7177488e-07 -0.0065585055 0 11277600 -0.0065585107 -0.0065585107 -1.3773262e-06 5.1168314e-07 -3.8826489e-06 -7.6101291e-07 -0.0065585107 0 11277700 -0.0065585159 -0.0065585159 -1.3594409e-06 5.0417807e-07 -3.8318881e-06 -7.5061281e-07 -0.0065585159 0 11277800 -0.0065585209 -0.0065585209 -1.3419403e-06 4.9680412e-07 -3.7820666e-06 -7.4055828e-07 -0.0065585209 0 11277900 -0.006558526 -0.006558526 -1.3248132e-06 4.8955944e-07 -3.7331653e-06 -7.3083371e-07 -0.006558526 0 11278000 -0.0065585309 -0.0065585309 -1.3080491e-06 4.8244214e-07 -3.6851653e-06 -7.2142429e-07 -0.0065585309 0 11278100 -0.0065585358 -0.0065585358 -1.2916379e-06 4.7545034e-07 -3.6380481e-06 -7.1231592e-07 -0.0065585358 0 11278200 -0.0065585407 -0.0065585407 -1.2755696e-06 4.6858219e-07 -3.5917959e-06 -7.0349512e-07 -0.0065585407 0 11278300 -0.0065585454 -0.0065585454 -1.2598347e-06 4.6183576e-07 -3.5463909e-06 -6.9494912e-07 -0.0065585454 0 11278400 -0.0065585502 -0.0065585502 -1.2444241e-06 4.5520923e-07 -3.5018157e-06 -6.866657e-07 -0.0065585502 0 11278500 -0.0065585549 -0.0065585549 -1.2293286e-06 4.487007e-07 -3.4580534e-06 -6.7863325e-07 -0.0065585549 0 11278600 -0.0065585595 -0.0065585595 -1.2145399e-06 4.4230829e-07 -3.4150873e-06 -6.7084072e-07 -0.0065585595 0 11278700 -0.0065585641 -0.0065585641 -1.2000495e-06 4.3603015e-07 -3.3729012e-06 -6.6327756e-07 -0.0065585641 0 11278800 -0.0065585686 -0.0065585686 -1.1858494e-06 4.2986442e-07 -3.331479e-06 -6.5593373e-07 -0.0065585686 0 11278900 -0.0065585731 -0.0065585731 -1.1719319e-06 4.2380927e-07 -3.2908052e-06 -6.4879968e-07 -0.0065585731 0 11279000 -0.0065585775 -0.0065585775 -1.1582893e-06 4.1786284e-07 -3.2508644e-06 -6.4186628e-07 -0.0065585775 0 11279100 -0.0065585819 -0.0065585819 -1.1449144e-06 4.1202334e-07 -3.2116417e-06 -6.3512488e-07 -0.0065585819 0 11279200 -0.0065585862 -0.0065585862 -1.1318002e-06 4.0628894e-07 -3.1731222e-06 -6.285672e-07 -0.0065585862 0 11279300 -0.0065585905 -0.0065585905 -1.1189397e-06 4.0065786e-07 -3.1352916e-06 -6.2218537e-07 -0.0065585905 0 11279400 -0.0065585948 -0.0065585948 -1.1063265e-06 3.9512832e-07 -3.0981359e-06 -6.1597187e-07 -0.0065585948 0 11279500 -0.006558599 -0.006558599 -1.093954e-06 3.8969856e-07 -3.0616411e-06 -6.0991956e-07 -0.006558599 0 11279600 -0.0065586032 -0.0065586032 -1.0818162e-06 3.8436683e-07 -3.0257939e-06 -6.0402164e-07 -0.0065586032 0 11279700 -0.0065586073 -0.0065586073 -1.069907e-06 3.7913143e-07 -2.9905808e-06 -5.9827158e-07 -0.0065586073 0 11279800 -0.0065586114 -0.0065586114 -1.0582206e-06 3.7399063e-07 -2.9559891e-06 -5.9266324e-07 -0.0065586114 0 11279900 -0.0065586154 -0.0065586154 -1.0467513e-06 3.6894274e-07 -2.9220059e-06 -5.871907e-07 -0.0065586154 0 11280000 -0.0065586194 -0.0065586194 -1.0354937e-06 3.6398613e-07 -2.8886189e-06 -5.8184834e-07 -0.0065586194 0 11280100 -0.0065586234 -0.0065586234 -1.0244425e-06 3.591191e-07 -2.8558158e-06 -5.7663082e-07 -0.0065586234 0 11280200 -0.0065586273 -0.0065586273 -1.0135926e-06 3.5434007e-07 -2.8235848e-06 -5.7153301e-07 -0.0065586273 0 11280300 -0.0065586312 -0.0065586312 -1.0029389e-06 3.4964741e-07 -2.7919142e-06 -5.6655006e-07 -0.0065586312 0 11280400 -0.0065586351 -0.0065586351 -9.9247678e-07 3.4503954e-07 -2.7607925e-06 -5.6167733e-07 -0.0065586351 0 11280500 -0.0065586389 -0.0065586389 -9.8220138e-07 3.4051491e-07 -2.7302087e-06 -5.5691039e-07 -0.0065586389 0 11280600 -0.0065586427 -0.0065586427 -9.7210824e-07 3.3607196e-07 -2.7001516e-06 -5.5224505e-07 -0.0065586427 0 11280665 -0.0065586451 -0.0065586451 -9.6564333e-07 3.3322713e-07 -2.680892e-06 -5.4926513e-07 -0.0065586451 0 Loop time of 44.0152 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655744855788 -0.00655864510563 -0.00655864514313 Force two-norm initial, final = 5.18623e-05 6.1238e-06 Force max component initial, final = 4.96034e-05 1.43139e-06 Final line search alpha, max atom move = 1 1.43139e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0397 | 1.0397 | 1.0397 | 0.0 | 2.36 Output | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 0.01 Modify | 0.071798 | 0.071798 | 0.071798 | 0.0 | 0.16 Other | | 3.401 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11280665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11280665 -0.0065624219 -0.0065624219 -0.0052472875 -0.0005064155 0.0023294335 -0.01756488 -0.0065624219 0 11280700 -0.0065624421 -0.0065624421 -3.848281e-05 0.00023582732 0.00053869175 -0.0008899675 -0.0065624421 0 11280800 -0.0065624621 -0.0065624621 -4.0677723e-06 2.4409557e-06 -9.1598945e-06 -5.4843781e-06 -0.0065624621 0 11280900 -0.0065624814 -0.0065624814 -3.9651805e-06 2.5780982e-06 -9.566908e-06 -4.9067316e-06 -0.0065624814 0 11281000 -0.0065625001 -0.0065625001 -3.8661628e-06 2.5451463e-06 -9.4077635e-06 -4.7358713e-06 -0.0065625001 0 11281100 -0.0065625183 -0.0065625183 -3.7707356e-06 2.5113802e-06 -9.2506375e-06 -4.5729494e-06 -0.0065625183 0 11281200 -0.006562536 -0.006562536 -3.6787447e-06 2.4777244e-06 -9.0965292e-06 -4.4174294e-06 -0.006562536 0 11281300 -0.0065625532 -0.0065625532 -3.5900427e-06 2.4442077e-06 -8.9453831e-06 -4.2689529e-06 -0.0065625532 0 11281400 -0.00656257 -0.00656257 -3.5044893e-06 2.4108542e-06 -8.7971425e-06 -4.1271795e-06 -0.00656257 0 11281500 -0.0065625863 -0.0065625863 -3.4219505e-06 2.377686e-06 -8.6517519e-06 -3.9917857e-06 -0.0065625863 0 11281600 -0.0065626022 -0.0065626022 -3.3422991e-06 2.3447239e-06 -8.5091567e-06 -3.8624644e-06 -0.0065626022 0 11281700 -0.0065626176 -0.0065626176 -3.2654134e-06 2.3119866e-06 -8.3693036e-06 -3.7389233e-06 -0.0065626176 0 11281800 -0.0065626327 -0.0065626327 -3.1911779e-06 2.2794914e-06 -8.2321402e-06 -3.6208849e-06 -0.0065626327 0 11281900 -0.0065626473 -0.0065626473 -3.1194821e-06 2.2472544e-06 -8.0976152e-06 -3.5080853e-06 -0.0065626473 0 11282000 -0.0065626616 -0.0065626616 -3.0502208e-06 2.2152899e-06 -7.9656783e-06 -3.4002738e-06 -0.0065626616 0 11282100 -0.0065626756 -0.0065626756 -2.9832936e-06 2.1836113e-06 -7.8362802e-06 -3.297212e-06 -0.0065626756 0 11282200 -0.0065626892 -0.0065626892 -2.9186049e-06 2.1522305e-06 -7.7093722e-06 -3.198673e-06 -0.0065626892 0 11282300 -0.0065627025 -0.0065627025 -2.8560633e-06 2.1211586e-06 -7.584907e-06 -3.1044416e-06 -0.0065627025 0 11282400 -0.0065627155 -0.0065627155 -2.7955817e-06 2.0904052e-06 -7.4628378e-06 -3.0143126e-06 -0.0065627155 0 11282500 -0.0065627282 -0.0065627282 -2.737077e-06 2.0599792e-06 -7.3431187e-06 -2.9280913e-06 -0.0065627282 0 11282600 -0.0065627405 -0.0065627405 -2.6804696e-06 2.0298885e-06 -7.2257049e-06 -2.8455924e-06 -0.0065627405 0 11282700 -0.0065627527 -0.0065627527 -2.6256839e-06 2.00014e-06 -7.1105522e-06 -2.7666395e-06 -0.0065627527 0 11282800 -0.0065627645 -0.0065627645 -2.5726474e-06 1.9707398e-06 -6.997617e-06 -2.6910651e-06 -0.0065627645 0 11282900 -0.0065627761 -0.0065627761 -2.5212911e-06 1.9416934e-06 -6.886857e-06 -2.6187097e-06 -0.0065627761 0 11283000 -0.0065627874 -0.0065627874 -2.4715488e-06 1.9130054e-06 -6.7782301e-06 -2.5494216e-06 -0.0065627874 0 11283100 -0.0065627985 -0.0065627985 -2.4233574e-06 1.8846796e-06 -6.6716954e-06 -2.4830565e-06 -0.0065627985 0 11283200 -0.0065628093 -0.0065628093 -2.3766568e-06 1.8567193e-06 -6.5672124e-06 -2.4194773e-06 -0.0065628093 0 11283300 -0.00656282 -0.00656282 -2.3313891e-06 1.8291272e-06 -6.4647415e-06 -2.3585532e-06 -0.00656282 0 11283400 -0.0065628304 -0.0065628304 -2.2874994e-06 1.8019055e-06 -6.3642437e-06 -2.3001601e-06 -0.0065628304 0 11283500 -0.0065628406 -0.0065628406 -2.2449349e-06 1.7750556e-06 -6.2656808e-06 -2.2441796e-06 -0.0065628406 0 11283600 -0.0065628506 -0.0065628506 -2.2036452e-06 1.7485787e-06 -6.1690152e-06 -2.1904992e-06 -0.0065628506 0 11283700 -0.0065628604 -0.0065628604 -2.1635822e-06 1.7224754e-06 -6.0742101e-06 -2.1390119e-06 -0.0065628604 0 11283800 -0.0065628701 -0.0065628701 -2.1246997e-06 1.6967458e-06 -5.9812291e-06 -2.0896158e-06 -0.0065628701 0 11283900 -0.0065628795 -0.0065628795 -2.0869536e-06 1.6713898e-06 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1.4597929e-06 -5.1442192e-06 -1.6914728e-06 -0.0065629573 0 11284900 -0.0065629653 -0.0065629653 -1.7635332e-06 1.4380898e-06 -5.0690883e-06 -1.6596012e-06 -0.0065629653 0 11285000 -0.0065629731 -0.0065629731 -1.7358586e-06 1.4167383e-06 -4.9953939e-06 -1.6289201e-06 -0.0065629731 0 11285100 -0.0065629808 -0.0065629808 -1.7089161e-06 1.395735e-06 -4.9231076e-06 -1.5993756e-06 -0.0065629808 0 11285200 -0.0065629884 -0.0065629884 -1.6826803e-06 1.3750766e-06 -4.8522011e-06 -1.5709164e-06 -0.0065629884 0 11285300 -0.0065629958 -0.0065629958 -1.6571271e-06 1.3547595e-06 -4.7826469e-06 -1.5434938e-06 -0.0065629958 0 11285400 -0.0065630032 -0.0065630032 -1.632233e-06 1.3347801e-06 -4.7144179e-06 -1.5170613e-06 -0.0065630032 0 11285500 -0.0065630104 -0.0065630104 -1.6079758e-06 1.3151348e-06 -4.6474877e-06 -1.4915745e-06 -0.0065630104 0 11285600 -0.0065630175 -0.0065630175 -1.5843339e-06 1.2958195e-06 -4.5818301e-06 -1.4669912e-06 -0.0065630175 0 11285700 -0.0065630246 -0.0065630246 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-0.0065630837 -1.3776004e-06 1.1199353e-06 -3.9898567e-06 -1.2628798e-06 -0.0065630837 0 11286700 -0.0065630899 -0.0065630899 -1.3595296e-06 1.1039817e-06 -3.9366129e-06 -1.2459577e-06 -0.0065630899 0 11286800 -0.006563096 -0.006563096 -1.3418736e-06 1.0883083e-06 -3.8843651e-06 -1.2295639e-06 -0.006563096 0 11286900 -0.006563102 -0.006563102 -1.3246193e-06 1.0729109e-06 -3.833093e-06 -1.2136759e-06 -0.006563102 0 11287000 -0.0065631079 -0.0065631079 -1.3077545e-06 1.0577852e-06 -3.7827768e-06 -1.198272e-06 -0.0065631079 0 11287100 -0.0065631138 -0.0065631138 -1.2912672e-06 1.0429269e-06 -3.7333969e-06 -1.1833317e-06 -0.0065631138 0 11287200 -0.0065631196 -0.0065631196 -1.275146e-06 1.0283318e-06 -3.6849344e-06 -1.1688354e-06 -0.0065631196 0 11287300 -0.0065631253 -0.0065631253 -1.2593798e-06 1.0139956e-06 -3.6373705e-06 -1.1547646e-06 -0.0065631253 0 11287400 -0.006563131 -0.006563131 -1.243958e-06 9.9991418e-07 -3.5906867e-06 -1.1411013e-06 -0.006563131 0 11287500 -0.0065631366 -0.0065631366 -1.2288702e-06 9.8608335e-07 -3.5448653e-06 -1.1278286e-06 -0.0065631366 0 11287600 -0.0065631421 -0.0065631421 -1.2141066e-06 9.7249896e-07 -3.4998885e-06 -1.1149302e-06 -0.0065631421 0 11287700 -0.0065631476 -0.0065631476 -1.1996576e-06 9.5915687e-07 -3.455739e-06 -1.1023908e-06 -0.0065631476 0 11287800 -0.006563153 -0.006563153 -1.1855142e-06 9.4605302e-07 -3.4124e-06 -1.0901955e-06 -0.006563153 0 11287900 -0.0065631584 -0.0065631584 -1.1716673e-06 9.3318334e-07 -3.3698549e-06 -1.0783303e-06 -0.0065631584 0 11288000 -0.0065631637 -0.0065631637 -1.1581084e-06 9.2054383e-07 -3.3280874e-06 -1.0667817e-06 -0.0065631637 0 11288100 -0.0065631689 -0.0065631689 -1.1448294e-06 9.081305e-07 -3.2870816e-06 -1.0555369e-06 -0.0065631689 0 11288200 -0.0065631741 -0.0065631741 -1.1318221e-06 8.9593941e-07 -3.2468219e-06 -1.0445838e-06 -0.0065631741 0 11288300 -0.0065631792 -0.0065631792 -1.119079e-06 8.8396668e-07 -3.2072931e-06 -1.0339106e-06 -0.0065631792 0 11288400 -0.0065631843 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-0.006563228 -0.006563228 -1.0046625e-06 7.7542379e-07 -2.8490559e-06 -9.4035551e-07 -0.006563228 0 11289400 -0.0065632326 -0.0065632326 -9.9438692e-07 7.656088e-07 -2.8166432e-06 -9.3212633e-07 -0.0065632326 0 11289500 -0.0065632372 -0.0065632372 -9.8430123e-07 7.5596903e-07 -2.7848007e-06 -9.2407199e-07 -0.0065632372 0 11289600 -0.0065632417 -0.0065632417 -9.7440058e-07 7.4650119e-07 -2.7535169e-06 -9.1618606e-07 -0.0065632417 0 11289700 -0.0065632462 -0.0065632462 -9.6468018e-07 7.3720205e-07 -2.7227802e-06 -9.0846243e-07 -0.0065632462 0 11289800 -0.0065632507 -0.0065632507 -9.5513541e-07 7.2806843e-07 -2.6925795e-06 -9.008952e-07 -0.0065632507 0 11289900 -0.0065632551 -0.0065632551 -9.4576179e-07 7.1909721e-07 -2.6629038e-06 -8.9347875e-07 -0.0065632551 0 11290000 -0.0065632595 -0.0065632595 -9.3655501e-07 7.1028531e-07 -2.6337426e-06 -8.8620774e-07 -0.0065632595 0 11290100 -0.0065632638 -0.0065632638 -9.2751086e-07 7.0162971e-07 -2.6050853e-06 -8.7907702e-07 -0.0065632638 0 11290200 -0.0065632681 -0.0065632681 -9.1862527e-07 6.9312741e-07 -2.5769216e-06 -8.7208166e-07 -0.0065632681 0 11290300 -0.0065632724 -0.0065632724 -9.0989431e-07 6.8477551e-07 -2.5492414e-06 -8.6521699e-07 -0.0065632724 0 11290400 -0.0065632767 -0.0065632767 -9.0131416e-07 6.7657111e-07 -2.5220351e-06 -8.5847851e-07 -0.0065632767 0 11290500 -0.0065632809 -0.0065632809 -8.9288113e-07 6.6851139e-07 -2.4952929e-06 -8.5186192e-07 -0.0065632809 0 11290600 -0.006563285 -0.006563285 -8.8459163e-07 6.6059356e-07 -2.4690054e-06 -8.453631e-07 -0.006563285 0 11290665 -0.0065632877 -0.0065632877 -8.7927877e-07 6.5552176e-07 -2.4521579e-06 -8.4120014e-07 -0.0065632877 0 Loop time of 43.7905 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656242189701 -0.0065632876811 -0.00656328772241 Force two-norm initial, final = 4.89459e-05 6.42716e-06 Force max component initial, final = 4.64044e-05 1.47221e-06 Final line search alpha, max atom move = 1 1.47221e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0157 | 1.0157 | 1.0157 | 0.0 | 2.32 Output | 0.044149 | 0.044149 | 0.044149 | 0.0 | 0.10 Modify | 0.010876 | 0.010876 | 0.010876 | 0.0 | 0.02 Other | | 3.151 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11290665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11290665 -0.0065668632 -0.0065668632 -0.0049052893 -0.0015939596 0.0026724402 -0.015794349 -0.0065668632 0 11290700 -0.0065668802 -0.0065668802 -3.4817179e-05 9.7410871e-05 0.00058955447 -0.00079141687 -0.0065668802 0 11290800 -0.0065668977 -0.0065668977 -3.1245926e-06 2.638513e-06 -6.8754654e-06 -5.1368254e-06 -0.0065668977 0 11290900 -0.0065669147 -0.0065669147 -3.0477979e-06 3.0536372e-06 -7.5586364e-06 -4.6383944e-06 -0.0065669147 0 11291000 -0.0065669312 -0.0065669312 -2.9733988e-06 3.0115671e-06 -7.4336742e-06 -4.4980894e-06 -0.0065669312 0 11291100 -0.0065669472 -0.0065669472 -2.9017645e-06 2.9682297e-06 -7.3094701e-06 -4.3640532e-06 -0.0065669472 0 11291200 -0.0065669629 -0.0065669629 -2.8327746e-06 2.9252857e-06 -7.1877373e-06 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-3.3037005e-06 -0.0065670876 0 11292200 -0.0065670999 -0.0065670999 -2.2653567e-06 2.5205498e-06 -6.0959027e-06 -3.2207171e-06 -0.0065670999 0 11292300 -0.006567112 -0.006567112 -2.2188994e-06 2.482739e-06 -5.9982742e-06 -3.1411631e-06 -0.006567112 0 11292400 -0.0065671238 -0.0065671238 -2.1740074e-06 2.4454338e-06 -5.902578e-06 -3.0648779e-06 -0.0065671238 0 11292500 -0.0065671353 -0.0065671353 -2.1306155e-06 2.4086368e-06 -5.8087748e-06 -2.9917086e-06 -0.0065671353 0 11292600 -0.0065671466 -0.0065671466 -2.088662e-06 2.3723498e-06 -5.7168261e-06 -2.9215098e-06 -0.0065671466 0 11292700 -0.0065671576 -0.0065671576 -2.0480878e-06 2.3365742e-06 -5.6266942e-06 -2.8541433e-06 -0.0065671576 0 11292800 -0.0065671685 -0.0065671685 -2.0088364e-06 2.3013104e-06 -5.5383421e-06 -2.7894776e-06 -0.0065671685 0 11292900 -0.0065671791 -0.0065671791 -1.9708542e-06 2.2665584e-06 -5.4517335e-06 -2.7273875e-06 -0.0065671791 0 11293000 -0.0065671895 -0.0065671895 -1.9340898e-06 2.2323177e-06 -5.366833e-06 -2.6677541e-06 -0.0065671895 0 11293100 -0.0065671997 -0.0065671997 -1.8984941e-06 2.1985874e-06 -5.2836058e-06 -2.610464e-06 -0.0065671997 0 11293200 -0.0065672098 -0.0065672098 -1.8640205e-06 2.1653658e-06 -5.2020177e-06 -2.5554095e-06 -0.0065672098 0 11293300 -0.0065672196 -0.0065672196 -1.8306242e-06 2.132651e-06 -5.1220353e-06 -2.5024882e-06 -0.0065672196 0 11293400 -0.0065672293 -0.0065672293 -1.7982625e-06 2.1004407e-06 -5.0436259e-06 -2.4516023e-06 -0.0065672293 0 11293500 -0.0065672388 -0.0065672388 -1.7668947e-06 2.0687323e-06 -4.9667574e-06 -2.402659e-06 -0.0065672388 0 11293600 -0.0065672481 -0.0065672481 -1.7364818e-06 2.0375226e-06 -4.8913982e-06 -2.35557e-06 -0.0065672481 0 11293700 -0.0065672573 -0.0065672573 -1.7069867e-06 2.0068084e-06 -4.8175175e-06 -2.3102511e-06 -0.0065672573 0 11293800 -0.0065672663 -0.0065672663 -1.6783737e-06 1.9765859e-06 -4.7450851e-06 -2.2666221e-06 -0.0065672663 0 11293900 -0.0065672751 -0.0065672751 -1.6506089e-06 1.9468513e-06 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-0.0065676568 -0.0065676568 -7.8936716e-07 8.2465248e-07 -2.1047546e-06 -1.0879994e-06 -0.0065676568 0 11300300 -0.0065676612 -0.0065676612 -7.8277748e-07 8.1517326e-07 -2.0832716e-06 -1.0802341e-06 -0.0065676612 0 11300400 -0.0065676655 -0.0065676655 -7.7629513e-07 8.0586062e-07 -2.0621526e-06 -1.0725934e-06 -0.0065676655 0 11300500 -0.0065676699 -0.0065676699 -7.6991748e-07 7.9671132e-07 -2.0413901e-06 -1.0650737e-06 -0.0065676699 0 11300600 -0.0065676742 -0.0065676742 -7.6364197e-07 7.8772212e-07 -2.0209768e-06 -1.0576712e-06 -0.0065676742 0 11300665 -0.0065676769 -0.0065676769 -7.5961648e-07 7.819635e-07 -2.007892e-06 -1.0529209e-06 -0.0065676769 0 Loop time of 43.9285 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656686320962 -0.00656767688746 -0.00656767693007 Force two-norm initial, final = 4.45483e-05 6.52805e-06 Force max component initial, final = 4.17078e-05 1.45916e-06 Final line search alpha, max atom move = 1 1.45916e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.313 | 39.313 | 39.313 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2232 | 1.2232 | 1.2232 | 0.0 | 2.78 Output | 0.01981 | 0.01981 | 0.01981 | 0.0 | 0.05 Modify | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.26 Other | | 3.26 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11300665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11300665 -0.0065706078 -0.0065706078 -0.0039772893 -0.0029370506 0.0032807718 -0.012275589 -0.0065706078 0 11300700 -0.0065706197 -0.0065706197 -2.7435335e-05 -0.00011673195 0.0006395409 -0.00060511495 -0.0065706197 0 11300800 -0.0065706329 -0.0065706329 -2.0763339e-06 1.6177443e-06 -3.800002e-06 -4.0467441e-06 -0.0065706329 0 11300900 -0.0065706457 -0.0065706457 -2.0290154e-06 2.4606497e-06 -4.8604622e-06 -3.6872339e-06 -0.0065706457 0 11301000 -0.0065706582 -0.0065706582 -1.9827361e-06 2.4255735e-06 -4.7808473e-06 -3.5929344e-06 -0.0065706582 0 11301100 -0.0065706704 -0.0065706704 -1.938219e-06 2.3882432e-06 -4.7002054e-06 -3.5026949e-06 -0.0065706704 0 11301200 -0.0065706823 -0.0065706823 -1.8953862e-06 2.3513837e-06 -4.6212763e-06 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-0.0065711857 -0.0065711857 -7.1924416e-07 8.1603632e-07 -1.6996117e-06 -1.2741571e-06 -0.0065711857 0 11308500 -0.0065711903 -0.0065711903 -7.1341062e-07 8.0588292e-07 -1.6813144e-06 -1.2648004e-06 -0.0065711903 0 11308600 -0.0065711949 -0.0065711949 -7.0767924e-07 7.9591671e-07 -1.6633451e-06 -1.2556093e-06 -0.0065711949 0 11308700 -0.0065711994 -0.0065711994 -7.0204715e-07 7.8613394e-07 -1.645697e-06 -1.2465784e-06 -0.0065711994 0 11308800 -0.0065712039 -0.0065712039 -6.9651161e-07 7.7653094e-07 -1.6283631e-06 -1.2377027e-06 -0.0065712039 0 11308900 -0.0065712083 -0.0065712083 -6.9106994e-07 7.6710408e-07 -1.6113367e-06 -1.2289773e-06 -0.0065712083 0 11309000 -0.0065712128 -0.0065712128 -6.8571961e-07 7.5784984e-07 -1.5946112e-06 -1.2203975e-06 -0.0065712128 0 11309100 -0.0065712171 -0.0065712171 -6.8045813e-07 7.4876474e-07 -1.5781802e-06 -1.2119589e-06 -0.0065712171 0 11309200 -0.0065712215 -0.0065712215 -6.7528314e-07 7.3984535e-07 -1.5620375e-06 -1.2036573e-06 -0.0065712215 0 11309300 -0.0065712258 -0.0065712258 -6.7019232e-07 7.3108834e-07 -1.5461769e-06 -1.1954884e-06 -0.0065712258 0 11309400 -0.0065712302 -0.0065712302 -6.6518347e-07 7.2249042e-07 -1.5305924e-06 -1.1874485e-06 -0.0065712302 0 11309500 -0.0065712344 -0.0065712344 -6.6025445e-07 7.1404836e-07 -1.5152781e-06 -1.1795336e-06 -0.0065712344 0 11309600 -0.0065712387 -0.0065712387 -6.5540318e-07 7.05759e-07 -1.5002284e-06 -1.1717401e-06 -0.0065712387 0 11309700 -0.0065712429 -0.0065712429 -6.5062768e-07 6.9761925e-07 -1.4854377e-06 -1.1640646e-06 -0.0065712429 0 11309800 -0.0065712471 -0.0065712471 -6.4592602e-07 6.8962606e-07 -1.4709004e-06 -1.1565038e-06 -0.0065712471 0 11309900 -0.0065712512 -0.0065712512 -6.4129633e-07 6.8177646e-07 -1.4566112e-06 -1.1490542e-06 -0.0065712512 0 11310000 -0.0065712554 -0.0065712554 -6.3673681e-07 6.7406753e-07 -1.4425649e-06 -1.141713e-06 -0.0065712554 0 11310100 -0.0065712595 -0.0065712595 -6.3224573e-07 6.6649637e-07 -1.4287565e-06 -1.1344771e-06 -0.0065712595 0 11310200 -0.0065712636 -0.0065712636 -6.278214e-07 6.5906023e-07 -1.4151808e-06 -1.1273436e-06 -0.0065712636 0 11310300 -0.0065712676 -0.0065712676 -6.2346219e-07 6.5175633e-07 -1.4018331e-06 -1.1203098e-06 -0.0065712676 0 11310400 -0.0065712717 -0.0065712717 -6.1916653e-07 6.4458197e-07 -1.3887085e-06 -1.1133731e-06 -0.0065712717 0 11310500 -0.0065712757 -0.0065712757 -6.1493291e-07 6.375345e-07 -1.3758024e-06 -1.1065308e-06 -0.0065712757 0 11310600 -0.0065712796 -0.0065712796 -6.1075984e-07 6.3061135e-07 -1.3631103e-06 -1.0997806e-06 -0.0065712796 0 11310665 -0.0065712822 -0.0065712822 -6.0807914e-07 6.2617677e-07 -1.354973e-06 -1.0954412e-06 -0.0065712822 0 Loop time of 43.9524 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657060778392 -0.00657128218204 -0.00657128222156 Force two-norm initial, final = 3.63121e-05 6.2868e-06 Force max component initial, final = 3.24026e-05 1.35205e-06 Final line search alpha, max atom move = 1 1.35205e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0856 | 1.0856 | 1.0856 | 0.0 | 2.47 Output | 0.0034466 | 0.0034466 | 0.0034466 | 0.0 | 0.01 Modify | 0.031302 | 0.031302 | 0.031302 | 0.0 | 0.07 Other | | 3.465 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11310665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11310665 -0.0065730548 -0.0065730548 -0.002365499 -0.0038537104 0.0044148621 -0.0076576486 -0.0065730548 0 11310700 -0.0065730621 -0.0065730621 -1.6066843e-05 -0.00035019986 0.00068613902 -0.00038413969 -0.0065730621 0 11310800 -0.0065730702 -0.0065730702 -1.1457154e-06 -2.1681807e-07 -6.5670764e-07 -2.5636204e-06 -0.0065730702 0 11310900 -0.0065730781 -0.0065730781 -1.1254157e-06 1.102836e-06 -2.1222155e-06 -2.3568677e-06 -0.0065730781 0 11311000 -0.0065730858 -0.0065730858 -1.1048892e-06 1.0883164e-06 -2.0908817e-06 -2.3121023e-06 -0.0065730858 0 11311100 -0.0065730934 -0.0065730934 -1.0851302e-06 1.0701832e-06 -2.0564455e-06 -2.2691284e-06 -0.0065730934 0 11311200 -0.0065731008 -0.0065731008 -1.0661056e-06 1.0523273e-06 -2.0227948e-06 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-1.4050891e-06 -0.0065733102 0 11314900 -0.0065733149 -0.0065733149 -6.6827284e-07 5.7415665e-07 -1.1863484e-06 -1.3926268e-06 -0.0065733149 0 11315000 -0.0065733196 -0.0065733196 -6.6226049e-07 5.6537948e-07 -1.1716956e-06 -1.3804653e-06 -0.0065733196 0 11315100 -0.0065733242 -0.0065733242 -6.5638536e-07 5.5677569e-07 -1.1573389e-06 -1.3685929e-06 -0.0065733242 0 11315200 -0.0065733288 -0.0065733288 -6.5064243e-07 5.4834198e-07 -1.1432712e-06 -1.3569981e-06 -0.0065733288 0 11315300 -0.0065733334 -0.0065733334 -6.450269e-07 5.4007508e-07 -1.1294856e-06 -1.3456702e-06 -0.0065733334 0 11315400 -0.0065733379 -0.0065733379 -6.395342e-07 5.319718e-07 -1.1159754e-06 -1.334599e-06 -0.0065733379 0 11315500 -0.0065733424 -0.0065733424 -6.3415993e-07 5.2402896e-07 -1.102734e-06 -1.3237747e-06 -0.0065733424 0 11315600 -0.0065733468 -0.0065733468 -6.2889992e-07 5.1624341e-07 -1.0897552e-06 -1.3131879e-06 -0.0065733468 0 11315700 -0.0065733512 -0.0065733512 -6.2375014e-07 5.0861209e-07 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-4.8861622e-07 3.1421097e-07 -7.4835694e-07 -1.0317027e-06 -0.0065734917 0 11319400 -0.0065734951 -0.0065734951 -4.8582087e-07 3.1051983e-07 -7.4191595e-07 -1.0260665e-06 -0.0065734951 0 11319500 -0.0065734986 -0.0065734986 -4.8306135e-07 3.068978e-07 -7.355822e-07 -1.0204997e-06 -0.0065734986 0 11319600 -0.0065735021 -0.0065735021 -4.803368e-07 3.0334344e-07 -7.2935335e-07 -1.0150005e-06 -0.0065735021 0 11319700 -0.0065735055 -0.0065735055 -4.7764642e-07 2.9985525e-07 -7.2322713e-07 -1.0095674e-06 -0.0065735055 0 11319800 -0.0065735089 -0.0065735089 -4.7498942e-07 2.9643185e-07 -7.1720135e-07 -1.0041987e-06 -0.0065735089 0 11319900 -0.0065735123 -0.0065735123 -4.7236501e-07 2.9307182e-07 -7.1127383e-07 -9.9889304e-07 -0.0065735123 0 11320000 -0.0065735156 -0.0065735156 -4.6977249e-07 2.8977383e-07 -7.0544247e-07 -9.9364883e-07 -0.0065735156 0 11320100 -0.006573519 -0.006573519 -4.6721111e-07 2.8653655e-07 -6.9970519e-07 -9.884647e-07 -0.006573519 0 11320200 -0.0065735223 -0.0065735223 -4.6468021e-07 2.8335866e-07 -6.9406e-07 -9.8333927e-07 -0.0065735223 0 11320300 -0.0065735257 -0.0065735257 -4.621791e-07 2.8023888e-07 -6.8850493e-07 -9.7827125e-07 -0.0065735257 0 11320400 -0.006573529 -0.006573529 -4.5970714e-07 2.7717601e-07 -6.8303808e-07 -9.7325936e-07 -0.006573529 0 11320500 -0.0065735322 -0.0065735322 -4.5726371e-07 2.7416879e-07 -6.7765756e-07 -9.6830235e-07 -0.0065735322 0 11320600 -0.0065735355 -0.0065735355 -4.5484818e-07 2.7121606e-07 -6.7236155e-07 -9.6339906e-07 -0.0065735355 0 11320665 -0.0065735376 -0.0065735376 -4.5329279e-07 2.6932544e-07 -6.6896363e-07 -9.6024018e-07 -0.0065735376 0 Loop time of 43.8691 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657305482651 -0.00657353759842 -0.00657353763093 Force two-norm initial, final = 2.69974e-05 5.70146e-06 Force max component initial, final = 2.02067e-05 1.14722e-06 Final line search alpha, max atom move = 1 1.14722e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.481 | 39.481 | 39.481 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0073 | 1.0073 | 1.0073 | 0.0 | 2.30 Output | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 0.01 Modify | 0.092568 | 0.092568 | 0.092568 | 0.0 | 0.21 Other | | 3.284 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11320665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11320665 -0.0065742395 -0.0065742395 -0.00094042331 -0.0049685895 0.0049542609 -0.0028069414 -0.0065742395 0 11320700 -0.0065742442 -0.0065742442 -6.4382816e-06 -0.00057307624 0.00068989799 -0.00013613659 -0.0065742442 0 11320800 -0.0065742484 -0.0065742484 -5.5606915e-07 -1.8029182e-06 1.4248608e-06 -1.2901501e-06 -0.0065742484 0 11320900 -0.0065742524 -0.0065742524 -5.5182542e-07 -7.4523361e-08 -3.5854409e-07 -1.2224088e-06 -0.0065742524 0 11321000 -0.0065742564 -0.0065742564 -5.4666293e-07 -6.9770891e-08 -3.5921621e-07 -1.2110017e-06 -0.0065742564 0 11321100 -0.0065742604 -0.0065742604 -5.4164419e-07 -6.9915707e-08 -3.5508554e-07 -1.1999313e-06 -0.0065742604 0 11321200 -0.0065742644 -0.0065742644 -5.3676564e-07 -7.0077478e-08 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-0.00657454831122 -0.00657454833517 Force two-norm initial, final = 2.09482e-05 4.89335e-06 Force max component initial, final = 1.31084e-05 9.39124e-07 Final line search alpha, max atom move = 1 9.39124e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88965 | 0.88965 | 0.88965 | 0.0 | 2.03 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.20 Other | | 3.226 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11330665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11330665 -0.0065741092 -0.0065741092 0.00058045739 -0.005481214 0.005467148 0.0017554381 -0.0065741092 0 11330700 -0.0065741137 -0.0065741137 3.3587331e-06 -0.00073630204 0.00066360561 8.2772627e-05 -0.0065741137 0 11330800 -0.006574116 -0.006574116 -2.9626693e-07 -2.1205076e-06 1.886992e-06 -6.5528521e-07 -0.006574116 0 11330900 -0.0065741182 -0.0065741182 -2.9589864e-07 -1.4298102e-07 -7.0856293e-08 -6.7385862e-07 -0.0065741182 0 11331000 -0.0065741204 -0.0065741204 -2.9465868e-07 -1.4058398e-07 -7.3110179e-08 -6.7028189e-07 -0.0065741204 0 11331100 -0.0065741227 -0.0065741227 -2.9344077e-07 -1.4360804e-07 -6.988804e-08 -6.6682623e-07 -0.0065741227 0 11331200 -0.0065741249 -0.0065741249 -2.9224607e-07 -1.4654021e-07 -6.6751465e-08 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-0.0065742794 -0.0065742794 -2.2564624e-07 -2.0500296e-07 2.2812651e-08 -4.947484e-07 -0.0065742794 0 11339400 -0.0065742811 -0.0065742811 -2.249979e-07 -2.0476228e-07 2.3023447e-08 -4.9325486e-07 -0.0065742811 0 11339500 -0.0065742827 -0.0065742827 -2.2435234e-07 -2.0451413e-07 2.3226401e-08 -4.9176929e-07 -0.0065742827 0 11339600 -0.0065742844 -0.0065742844 -2.2370953e-07 -2.0425878e-07 2.3421761e-08 -4.9029156e-07 -0.0065742844 0 11339700 -0.006574286 -0.006574286 -2.2306948e-07 -2.0399652e-07 2.3609725e-08 -4.8882163e-07 -0.006574286 0 11339800 -0.0065742877 -0.0065742877 -2.2243215e-07 -2.0372759e-07 2.3790519e-08 -4.8735939e-07 -0.0065742877 0 11339900 -0.0065742893 -0.0065742893 -2.2179754e-07 -2.0345221e-07 2.3964364e-08 -4.8590477e-07 -0.0065742893 0 11340000 -0.006574291 -0.006574291 -2.2116562e-07 -2.0317066e-07 2.4131457e-08 -4.8445767e-07 -0.006574291 0 11340100 -0.0065742926 -0.0065742926 -2.2053639e-07 -2.0288314e-07 2.4292004e-08 -4.8301804e-07 -0.0065742926 0 11340200 -0.0065742943 -0.0065742943 -2.1990983e-07 -2.0258989e-07 2.444619e-08 -4.8158579e-07 -0.0065742943 0 11340300 -0.0065742959 -0.0065742959 -2.1928592e-07 -2.0229113e-07 2.4594216e-08 -4.8016085e-07 -0.0065742959 0 11340400 -0.0065742975 -0.0065742975 -2.1866465e-07 -2.0198707e-07 2.4736252e-08 -4.7874314e-07 -0.0065742975 0 11340500 -0.0065742991 -0.0065742991 -2.1804601e-07 -2.0167792e-07 2.4872487e-08 -4.773326e-07 -0.0065742991 0 11340600 -0.0065743007 -0.0065743007 -2.1742998e-07 -2.0136386e-07 2.5003086e-08 -4.7592915e-07 -0.0065743007 0 11340665 -0.0065743018 -0.0065743018 -2.1703095e-07 -2.011572e-07 2.5085031e-08 -4.7502069e-07 -0.0065743018 0 Loop time of 43.8925 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657410916152 -0.00657430176799 -0.00657430178407 Force two-norm initial, final = 2.14741e-05 4.01044e-06 Force max component initial, final = 1.44595e-05 7.47646e-07 Final line search alpha, max atom move = 1 7.47646e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0245 | 1.0245 | 1.0245 | 0.0 | 2.33 Output | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.05 Modify | 0.047533 | 0.047533 | 0.047533 | 0.0 | 0.11 Other | | 3.25 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11340665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11340665 -0.00657321 -0.00657321 0.0014182722 -0.006405407 0.0055359539 0.0051242696 -0.00657321 0 11340700 -0.0065732162 -0.0065732162 8.6356106e-06 -0.00087810457 0.00064545684 0.00025855455 -0.0065732162 0 11340800 -0.0065732184 -0.0065732184 -2.2103853e-07 -1.1028063e-06 1.1139596e-06 -6.7426889e-07 -0.0065732184 0 11340900 -0.0065732205 -0.0065732205 -2.1732047e-07 1.0606004e-06 -9.83113e-07 -7.2944879e-07 -0.0065732205 0 11341000 -0.0065732226 -0.0065732226 -2.1323291e-07 1.0314186e-06 -9.5879318e-07 -7.1232416e-07 -0.0065732226 0 11341100 -0.0065732246 -0.0065732246 -2.0939957e-07 9.9715055e-07 -9.2920505e-07 -6.9614421e-07 -0.0065732246 0 11341200 -0.0065732265 -0.0065732265 -2.0580559e-07 9.6386258e-07 -9.0053185e-07 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-2.8689828e-07 -4.1189426e-07 -0.0065732815 0 11344900 -0.0065732828 -0.0065732828 -1.5469599e-07 2.2196044e-07 -2.7751936e-07 -4.0852906e-07 -0.0065732828 0 11345000 -0.0065732841 -0.0065732841 -1.5425807e-07 2.1090116e-07 -2.6840563e-07 -4.0526974e-07 -0.0065732841 0 11345100 -0.0065732854 -0.0065732854 -1.5383613e-07 2.0015202e-07 -2.5954897e-07 -4.0211144e-07 -0.0065732854 0 11345200 -0.0065732866 -0.0065732866 -1.5342906e-07 1.8970399e-07 -2.5094158e-07 -3.9904958e-07 -0.0065732866 0 11345300 -0.0065732879 -0.0065732879 -1.5303575e-07 1.795484e-07 -2.4257585e-07 -3.9607978e-07 -0.0065732879 0 11345400 -0.0065732891 -0.0065732891 -1.526552e-07 1.6967678e-07 -2.3444447e-07 -3.9319791e-07 -0.0065732891 0 11345500 -0.0065732904 -0.0065732904 -1.522865e-07 1.600809e-07 -2.2654034e-07 -3.9040006e-07 -0.0065732904 0 11345600 -0.0065732916 -0.0065732916 -1.5192876e-07 1.5075285e-07 -2.1885662e-07 -3.876825e-07 -0.0065732916 0 11345700 -0.0065732928 -0.0065732928 -1.5158116e-07 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7.0613321e-08 -1.5278383e-07 -3.6422811e-07 -0.0065733036 0 11346700 -0.0065733048 -0.0065733048 -1.485191e-07 6.3769448e-08 -1.4713086e-07 -3.6219589e-07 -0.0065733048 0 11346800 -0.006573306 -0.006573306 -1.4824278e-07 5.7114602e-08 -1.416314e-07 -3.6021153e-07 -0.006573306 0 11346900 -0.0065733071 -0.0065733071 -1.4797025e-07 5.0643414e-08 -1.3628102e-07 -3.5827314e-07 -0.0065733071 0 11347000 -0.0065733083 -0.0065733083 -1.4770117e-07 4.4350686e-08 -1.3107533e-07 -3.5637888e-07 -0.0065733083 0 11347100 -0.0065733095 -0.0065733095 -1.4743526e-07 3.8231371e-08 -1.2601015e-07 -3.54527e-07 -0.0065733095 0 11347200 -0.0065733106 -0.0065733106 -1.4717224e-07 3.2280556e-08 -1.210814e-07 -3.5271588e-07 -0.0065733106 0 11347300 -0.0065733118 -0.0065733118 -1.4691185e-07 2.6493481e-08 -1.1628513e-07 -3.5094391e-07 -0.0065733118 0 11347400 -0.0065733129 -0.0065733129 -1.4665385e-07 2.0865552e-08 -1.1161751e-07 -3.492096e-07 -0.0065733129 0 11347500 -0.006573314 -0.006573314 -1.4639802e-07 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-1.4416411e-07 -2.7584288e-08 -7.1255786e-08 -3.3365225e-07 -0.0065733241 0 11348500 -0.0065733252 -0.0065733252 -1.4392097e-07 -3.1730145e-08 -6.7782223e-08 -3.3225053e-07 -0.0065733252 0 11348600 -0.0065733263 -0.0065733263 -1.4367845e-07 -3.5762718e-08 -6.4399648e-08 -3.3087298e-07 -0.0065733263 0 11348700 -0.0065733274 -0.0065733274 -1.4343646e-07 -3.9685129e-08 -6.1105501e-08 -3.2951874e-07 -0.0065733274 0 11348800 -0.0065733285 -0.0065733285 -1.4319494e-07 -4.3500444e-08 -5.7897323e-08 -3.2818706e-07 -0.0065733285 0 11348900 -0.0065733296 -0.0065733296 -1.4295381e-07 -4.7211582e-08 -5.4772692e-08 -3.2687715e-07 -0.0065733296 0 11349000 -0.0065733307 -0.0065733307 -1.4271301e-07 -5.082144e-08 -5.1729297e-08 -3.255883e-07 -0.0065733307 0 11349100 -0.0065733318 -0.0065733318 -1.4247249e-07 -5.4332784e-08 -4.8764874e-08 -3.243198e-07 -0.0065733318 0 11349200 -0.0065733329 -0.0065733329 -1.4223219e-07 -5.7748329e-08 -4.5877228e-08 -3.2307102e-07 -0.0065733329 0 11349300 -0.006573334 -0.006573334 -1.4199207e-07 -6.107069e-08 -4.3064238e-08 -3.2184129e-07 -0.006573334 0 11349400 -0.006573335 -0.006573335 -1.4175209e-07 -6.4302423e-08 -4.0323848e-08 -3.2063001e-07 -0.006573335 0 11349500 -0.0065733361 -0.0065733361 -1.4151221e-07 -6.7445992e-08 -3.7654048e-08 -3.1943658e-07 -0.0065733361 0 11349600 -0.0065733372 -0.0065733372 -1.412724e-07 -7.0503829e-08 -3.5052901e-08 -3.1826048e-07 -0.0065733372 0 11349700 -0.0065733383 -0.0065733383 -1.4103262e-07 -7.3478234e-08 -3.2518523e-08 -3.1710111e-07 -0.0065733383 0 11349800 -0.0065733393 -0.0065733393 -1.4079287e-07 -7.6371504e-08 -3.0049084e-08 -3.1595801e-07 -0.0065733393 0 11349900 -0.0065733404 -0.0065733404 -1.4055309e-07 -7.9185812e-08 -2.7642808e-08 -3.1483065e-07 -0.0065733404 0 11350000 -0.0065733414 -0.0065733414 -1.4031329e-07 -8.1923323e-08 -2.5297976e-08 -3.1371856e-07 -0.0065733414 0 11350100 -0.0065733425 -0.0065733425 -1.4007344e-07 -8.4586106e-08 -2.3012924e-08 -3.1262128e-07 -0.0065733425 0 11350200 -0.0065733435 -0.0065733435 -1.3983353e-07 -8.7176178e-08 -2.0786023e-08 -3.1153839e-07 -0.0065733435 0 11350300 -0.0065733446 -0.0065733446 -1.3959352e-07 -8.9695485e-08 -1.8615679e-08 -3.1046941e-07 -0.0065733446 0 11350400 -0.0065733456 -0.0065733456 -1.3935346e-07 -9.2145965e-08 -1.6500399e-08 -3.0941402e-07 -0.0065733456 0 11350500 -0.0065733467 -0.0065733467 -1.391133e-07 -9.4529435e-08 -1.4438688e-08 -3.0837177e-07 -0.0065733467 0 11350600 -0.0065733477 -0.0065733477 -1.3887303e-07 -9.6847714e-08 -1.2429088e-08 -3.0734229e-07 -0.0065733477 0 11350665 -0.0065733484 -0.0065733484 -1.3871681e-07 -9.8320466e-08 -1.1150137e-08 -3.0667983e-07 -0.0065733484 0 Loop time of 43.8899 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657321004286 -0.0065733483885 -0.00657334839888 Force two-norm initial, final = 2.65267e-05 3.22229e-06 Force max component initial, final = 1.68978e-05 6.04542e-07 Final line search alpha, max atom move = 1 6.04542e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.549 | 39.549 | 39.549 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0562 | 1.0562 | 1.0562 | 0.0 | 2.41 Output | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 0.01 Modify | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.02 Other | | 3.27 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11350665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11350665 -0.0065717609 -0.0065717609 0.0020943447 -0.005737836 0.0052643174 0.0067565527 -0.0065717609 0 11350700 -0.0065717674 -0.0065717674 1.2891709e-05 -0.00084018659 0.00055546928 0.00032339243 -0.0065717674 0 11350800 -0.0065717702 -0.0065717702 -1.7542021e-07 9.7230262e-07 -4.5438189e-07 -1.0441813e-06 -0.0065717702 0 11350900 -0.0065717728 -0.0065717728 -1.6748674e-07 2.9194513e-06 -2.3390598e-06 -1.0828517e-06 -0.0065717728 0 11351000 -0.0065717753 -0.0065717753 -1.6007833e-07 2.8401594e-06 -2.2755405e-06 -1.0448539e-06 -0.0065717753 0 11351100 -0.0065717777 -0.0065717777 -1.5321226e-07 2.7577713e-06 -2.2084549e-06 -1.0089532e-06 -0.0065717777 0 11351200 -0.0065717801 -0.0065717801 -1.468514e-07 2.6778495e-06 -2.1435438e-06 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1.5846307e-06 -1.2719685e-06 -5.7819157e-07 -0.0065718116 0 11353100 -0.006571813 -0.006571813 -8.7204771e-08 1.5393939e-06 -1.2365339e-06 -5.6447432e-07 -0.006571813 0 11353200 -0.0065718143 -0.0065718143 -8.601773e-08 1.4954637e-06 -1.2021684e-06 -5.5134848e-07 -0.0065718143 0 11353300 -0.0065718156 -0.0065718156 -8.4940003e-08 1.4527997e-06 -1.1688361e-06 -5.3878361e-07 -0.0065718156 0 11353400 -0.0065718169 -0.0065718169 -8.3963557e-08 1.4113625e-06 -1.1365021e-06 -5.2675101e-07 -0.0065718169 0 11353500 -0.0065718181 -0.0065718181 -8.3080884e-08 1.3711142e-06 -1.1051333e-06 -5.152236e-07 -0.0065718181 0 11353600 -0.0065718194 -0.0065718194 -8.2284998e-08 1.3320182e-06 -1.0746974e-06 -5.0417583e-07 -0.0065718194 0 11353700 -0.0065718206 -0.0065718206 -8.1569383e-08 1.294039e-06 -1.0451635e-06 -4.935836e-07 -0.0065718206 0 11353800 -0.0065718217 -0.0065718217 -8.0927974e-08 1.2571421e-06 -1.0165019e-06 -4.8342415e-07 -0.0065718217 0 11353900 -0.0065718229 -0.0065718229 -8.0355117e-08 1.2212944e-06 -9.8868381e-07 -4.7367598e-07 -0.0065718229 0 11354000 -0.006571824 -0.006571824 -7.9845543e-08 1.1864637e-06 -9.616816e-07 -4.6431878e-07 -0.006571824 0 11354100 -0.0065718252 -0.0065718252 -7.9394349e-08 1.1526189e-06 -9.3546858e-07 -4.5533338e-07 -0.0065718252 0 11354200 -0.0065718263 -0.0065718263 -7.8996956e-08 1.1197299e-06 -9.1001908e-07 -4.4670164e-07 -0.0065718263 0 11354300 -0.0065718274 -0.0065718274 -7.8649122e-08 1.0877674e-06 -8.8530835e-07 -4.3840643e-07 -0.0065718274 0 11354400 -0.0065718284 -0.0065718284 -7.8346878e-08 1.0567034e-06 -8.6131247e-07 -4.3043155e-07 -0.0065718284 0 11354500 -0.0065718295 -0.0065718295 -7.808654e-08 1.0265105e-06 -8.3800843e-07 -4.2276168e-07 -0.0065718295 0 11354600 -0.0065718305 -0.0065718305 -7.7864693e-08 9.9716227e-07 -8.1537403e-07 -4.1538232e-07 -0.0065718305 0 11354700 -0.0065718316 -0.0065718316 -7.7678136e-08 9.6863318e-07 -7.9338783e-07 -4.0827976e-07 -0.0065718316 0 11354800 -0.0065718326 -0.0065718326 -7.7523898e-08 9.4089847e-07 -7.7202916e-07 -4.0144101e-07 -0.0065718326 0 11354900 -0.0065718336 -0.0065718336 -7.7399232e-08 9.1393416e-07 -7.5127807e-07 -3.9485379e-07 -0.0065718336 0 11355000 -0.0065718346 -0.0065718346 -7.7301578e-08 8.8771705e-07 -7.3111534e-07 -3.8850645e-07 -0.0065718346 0 11355100 -0.0065718356 -0.0065718356 -7.7228551e-08 8.622247e-07 -7.1152236e-07 -3.8238799e-07 -0.0065718356 0 11355200 -0.0065718365 -0.0065718365 -7.7177924e-08 8.3743537e-07 -6.9248122e-07 -3.7648792e-07 -0.0065718365 0 11355300 -0.0065718375 -0.0065718375 -7.7147667e-08 8.1332798e-07 -6.739746e-07 -3.7079638e-07 -0.0065718375 0 11355400 -0.0065718384 -0.0065718384 -7.7135863e-08 7.8988216e-07 -6.5598577e-07 -3.6530397e-07 -0.0065718384 0 11355500 -0.0065718394 -0.0065718394 -7.7140744e-08 7.6707817e-07 -6.3849862e-07 -3.6000179e-07 -0.0065718394 0 11355600 -0.0065718403 -0.0065718403 -7.716066e-08 7.4489692e-07 -6.2149752e-07 -3.5488137e-07 -0.0065718403 0 11355700 -0.0065718412 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-0.0065718627 0 11358400 -0.0065718635 -0.0065718635 -7.9875434e-08 3.1510968e-07 -2.9337366e-07 -2.6136232e-07 -0.0065718635 0 11358500 -0.0065718642 -0.0065718642 -7.9971713e-08 3.0486101e-07 -2.8556578e-07 -2.5921036e-07 -0.0065718642 0 11358600 -0.006571865 -0.006571865 -8.0065344e-08 2.9487085e-07 -2.7795459e-07 -2.5711229e-07 -0.006571865 0 11358700 -0.0065718657 -0.0065718657 -8.0156261e-08 2.8513197e-07 -2.7053453e-07 -2.5506622e-07 -0.0065718657 0 11358800 -0.0065718665 -0.0065718665 -8.024437e-08 2.7563737e-07 -2.6330018e-07 -2.5307031e-07 -0.0065718665 0 11358900 -0.0065718672 -0.0065718672 -8.0329606e-08 2.6638026e-07 -2.5624625e-07 -2.5112282e-07 -0.0065718672 0 11359000 -0.006571868 -0.006571868 -8.0411925e-08 2.5735402e-07 -2.493677e-07 -2.4922209e-07 -0.006571868 0 11359100 -0.0065718687 -0.0065718687 -8.0491266e-08 2.4855227e-07 -2.4265958e-07 -2.4736649e-07 -0.0065718687 0 11359200 -0.0065718694 -0.0065718694 -8.0567599e-08 2.3996882e-07 -2.361171e-07 -2.4555452e-07 -0.0065718694 0 11359300 -0.0065718702 -0.0065718702 -8.0640889e-08 2.3159764e-07 -2.2973565e-07 -2.4378466e-07 -0.0065718702 0 11359400 -0.0065718709 -0.0065718709 -8.0711125e-08 2.234329e-07 -2.2351073e-07 -2.4205554e-07 -0.0065718709 0 11359500 -0.0065718716 -0.0065718716 -8.0778279e-08 2.1546893e-07 -2.17438e-07 -2.4036576e-07 -0.0065718716 0 11359600 -0.0065718723 -0.0065718723 -8.0842349e-08 2.0770022e-07 -2.1151321e-07 -2.3871405e-07 -0.0065718723 0 11359700 -0.0065718731 -0.0065718731 -8.090333e-08 2.0012147e-07 -2.0573231e-07 -2.3709915e-07 -0.0065718731 0 11359800 -0.0065718738 -0.0065718738 -8.0961226e-08 1.9272749e-07 -2.0009131e-07 -2.3551986e-07 -0.0065718738 0 11359900 -0.0065718745 -0.0065718745 -8.1016035e-08 1.8551325e-07 -1.9458635e-07 -2.3397501e-07 -0.0065718745 0 11360000 -0.0065718752 -0.0065718752 -8.1067785e-08 1.7847389e-07 -1.8921371e-07 -2.3246353e-07 -0.0065718752 0 11360100 -0.0065718759 -0.0065718759 -8.1116484e-08 1.7160466e-07 -1.839698e-07 -2.3098431e-07 -0.0065718759 0 11360200 -0.0065718766 -0.0065718766 -8.116215e-08 1.6490098e-07 -1.7885108e-07 -2.2953636e-07 -0.0065718766 0 11360300 -0.0065718773 -0.0065718773 -8.1204799e-08 1.5835841e-07 -1.7385414e-07 -2.2811867e-07 -0.0065718773 0 11360400 -0.006571878 -0.006571878 -8.1244467e-08 1.5197261e-07 -1.689757e-07 -2.2673031e-07 -0.006571878 0 11360500 -0.0065718787 -0.0065718787 -8.128118e-08 1.4573939e-07 -1.6421255e-07 -2.2537038e-07 -0.0065718787 0 11360600 -0.0065718794 -0.0065718794 -8.1314964e-08 1.3965466e-07 -1.5956157e-07 -2.2403798e-07 -0.0065718794 0 11360665 -0.0065718799 -0.0065718799 -8.1335372e-08 1.3577733e-07 -1.5659717e-07 -2.2318628e-07 -0.0065718799 0 Loop time of 44.0763 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657176094195 -0.00657187985539 -0.00657187986232 Force two-norm initial, final = 2.77197e-05 2.63257e-06 Force max component initial, final = 1.78254e-05 4.82834e-07 Final line search alpha, max atom move = 1 4.82834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.913 | 39.913 | 39.913 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97176 | 0.97176 | 0.97176 | 0.0 | 2.20 Output | 0.0034621 | 0.0034621 | 0.0034621 | 0.0 | 0.01 Modify | 0.05163 | 0.05163 | 0.05163 | 0.0 | 0.12 Other | | 3.137 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11360665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11360665 -0.0065701526 -0.0065701526 0.0023037033 -0.00511249 0.0046485696 0.0073750305 -0.0065701526 0 11360700 -0.0065701588 -0.0065701588 1.4285923e-05 -0.00076754362 0.00046131156 0.00034908983 -0.0065701588 0 11360800 -0.0065701618 -0.0065701618 -8.5768053e-08 2.8321814e-06 -1.7481865e-06 -1.3412991e-06 -0.0065701618 0 11360900 -0.0065701646 -0.0065701646 -7.7394774e-08 4.5040755e-06 -3.3708522e-06 -1.3654076e-06 -0.0065701646 0 11361000 -0.0065701674 -0.0065701674 -7.0131769e-08 4.3818183e-06 -3.277961e-06 -1.3142526e-06 -0.0065701674 0 11361100 -0.00657017 -0.00657017 -6.349587e-08 4.2584931e-06 -3.183116e-06 -1.2658647e-06 -0.00657017 0 11361200 -0.0065701725 -0.0065701725 -5.7439818e-08 4.138971e-06 -3.0914061e-06 -1.2198843e-06 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5.2072173e-07 -4.0756499e-07 -2.1930624e-07 -0.006570253 0 11369400 -0.0065702536 -0.0065702536 -3.5726798e-08 5.0854393e-07 -3.9877454e-07 -2.1694978e-07 -0.0065702536 0 11369500 -0.0065702541 -0.0065702541 -3.6062666e-08 4.9665596e-07 -3.901936e-07 -2.1465035e-07 -0.0065702541 0 11369600 -0.0065702546 -0.0065702546 -3.639088e-08 4.850498e-07 -3.8181634e-07 -2.124061e-07 -0.0065702546 0 11369700 -0.0065702551 -0.0065702551 -3.6711565e-08 4.737177e-07 -3.7363711e-07 -2.1021528e-07 -0.0065702551 0 11369800 -0.0065702556 -0.0065702556 -3.7024811e-08 4.6265215e-07 -3.656504e-07 -2.0807618e-07 -0.0065702556 0 11369900 -0.0065702562 -0.0065702562 -3.7330741e-08 4.5184587e-07 -3.578509e-07 -2.059872e-07 -0.0065702562 0 11370000 -0.0065702567 -0.0065702567 -3.7629474e-08 4.4129177e-07 -3.5023345e-07 -2.0394674e-07 -0.0065702567 0 11370100 -0.0065702572 -0.0065702572 -3.7921125e-08 4.30983e-07 -3.4279305e-07 -2.0195332e-07 -0.0065702572 0 11370200 -0.0065702577 -0.0065702577 -3.8205807e-08 4.2091291e-07 -3.3552487e-07 -2.0000547e-07 -0.0065702577 0 11370300 -0.0065702582 -0.0065702582 -3.848366e-08 4.1107505e-07 -3.2842422e-07 -1.9810181e-07 -0.0065702582 0 11370400 -0.0065702587 -0.0065702587 -3.8754778e-08 4.0146314e-07 -3.214865e-07 -1.9624097e-07 -0.0065702587 0 11370500 -0.0065702592 -0.0065702592 -3.9019284e-08 3.9207114e-07 -3.1470733e-07 -1.9442167e-07 -0.0065702592 0 11370600 -0.0065702597 -0.0065702597 -3.9277318e-08 3.8289312e-07 -3.0808241e-07 -1.9264266e-07 -0.0065702597 0 11370665 -0.00657026 -0.00657026 -3.9441624e-08 3.7703943e-07 -3.0385697e-07 -1.9150734e-07 -0.00657026 0 Loop time of 43.9289 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657015262996 -0.00657026002657 -0.00657026003152 Force two-norm initial, final = 2.72531e-05 2.22615e-06 Force max component initial, final = 1.94593e-05 4.04535e-07 Final line search alpha, max atom move = 1 4.04535e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.384 | 39.384 | 39.384 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2849 | 1.2849 | 1.2849 | 0.0 | 2.92 Output | 0.044164 | 0.044164 | 0.044164 | 0.0 | 0.10 Modify | 0.072132 | 0.072132 | 0.072132 | 0.0 | 0.16 Other | | 3.143 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11370665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11370665 -0.0065684318 -0.0065684318 0.0024940366 -0.0038791794 0.0038862745 0.0074750148 -0.0065684318 0 11370700 -0.0065684368 -0.0065684368 1.5655703e-05 -0.00063215154 0.00033529244 0.00034382621 -0.0065684368 0 11370800 -0.0065684396 -0.0065684396 2.5781929e-08 4.0334603e-06 -2.5500667e-06 -1.4060478e-06 -0.0065684396 0 11370900 -0.0065684422 -0.0065684422 3.1380147e-08 5.3115622e-06 -3.7859209e-06 -1.4315009e-06 -0.0065684422 0 11371000 -0.0065684447 -0.0065684447 3.5696328e-08 5.1687304e-06 -3.6824533e-06 -1.3791882e-06 -0.0065684447 0 11371100 -0.0065684471 -0.0065684471 3.9506765e-08 5.0265422e-06 -3.5784258e-06 -1.3295962e-06 -0.0065684471 0 11371200 -0.0065684494 -0.0065684494 4.2853999e-08 4.8887884e-06 -3.4778357e-06 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-0.0065685202 -0.0065685202 -3.7703215e-09 7.1222729e-07 -5.1319276e-07 -2.103455e-07 -0.0065685202 0 11379500 -0.0065685206 -0.0065685206 -4.3040345e-09 6.983399e-07 -5.0355904e-07 -2.0769297e-07 -0.0065685206 0 11379600 -0.006568521 -0.006568521 -4.8260298e-09 6.847727e-07 -4.9414796e-07 -2.0510283e-07 -0.006568521 0 11379700 -0.0065685214 -0.0065685214 -5.3365476e-09 6.7151693e-07 -4.8495338e-07 -2.025732e-07 -0.0065685214 0 11379800 -0.0065685218 -0.0065685218 -5.835821e-09 6.5856404e-07 -4.759693e-07 -2.0010221e-07 -0.0065685218 0 11379900 -0.0065685222 -0.0065685222 -6.3240852e-09 6.4590577e-07 -4.6718995e-07 -1.9768808e-07 -0.0065685222 0 11380000 -0.0065685226 -0.0065685226 -6.8015726e-09 6.3353409e-07 -4.5860971e-07 -1.953291e-07 -0.0065685226 0 11380100 -0.006568523 -0.006568523 -7.2685153e-09 6.2144121e-07 -4.5022312e-07 -1.9302364e-07 -0.006568523 0 11380200 -0.0065685234 -0.0065685234 -7.7251262e-09 6.0961963e-07 -4.4202493e-07 -1.9077008e-07 -0.0065685234 0 11380300 -0.0065685238 -0.0065685238 -8.1716268e-09 5.9806203e-07 -4.3401001e-07 -1.885669e-07 -0.0065685238 0 11380400 -0.0065685242 -0.0065685242 -8.6082591e-09 5.8676128e-07 -4.2617341e-07 -1.8641264e-07 -0.0065685242 0 11380500 -0.0065685246 -0.0065685246 -9.0352093e-09 5.7571052e-07 -4.1851031e-07 -1.8430584e-07 -0.0065685246 0 11380600 -0.006568525 -0.006568525 -9.4526983e-09 5.6490309e-07 -4.1101606e-07 -1.8224512e-07 -0.006568525 0 11380665 -0.0065685252 -0.0065685252 -9.7191008e-09 5.5800565e-07 -4.062332e-07 -1.8092975e-07 -0.0065685252 0 Loop time of 44.118 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656843179105 -0.00656852520498 -0.00656852520879 Force two-norm initial, final = 2.5065e-05 1.95237e-06 Force max component initial, final = 1.97258e-05 3.31653e-07 Final line search alpha, max atom move = 1 3.31653e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.652 | 39.652 | 39.652 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0922 | 1.0922 | 1.0922 | 0.0 | 2.48 Output | 0.0035493 | 0.0035493 | 0.0035493 | 0.0 | 0.01 Modify | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.25 Other | | 3.262 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11380665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11380665 -0.0065670386 -0.0065670386 0.0020461012 -0.0029036794 0.0029253208 0.0061166622 -0.0065670386 0 11380700 -0.0065670418 -0.0065670418 1.2949763e-05 -0.00048125523 0.00023996955 0.00028013497 -0.0065670418 0 11380800 -0.0065670439 -0.0065670439 1.1894848e-07 4.0765034e-06 -2.5327466e-06 -1.1869114e-06 -0.0065670439 0 11380900 -0.0065670458 -0.0065670458 1.2033036e-07 5.0060287e-06 -3.4368614e-06 -1.2081761e-06 -0.0065670458 0 11381000 -0.0065670476 -0.0065670476 1.2061193e-07 4.8739414e-06 -3.3452005e-06 -1.1669052e-06 -0.0065670476 0 11381100 -0.0065670494 -0.0065670494 1.2063107e-07 4.7431124e-06 -3.2535339e-06 -1.1276853e-06 -0.0065670494 0 11381200 -0.006567051 -0.006567051 1.20415e-07 4.6163458e-06 -3.1648443e-06 -1.0902565e-06 -0.006567051 0 11381300 -0.0065670527 -0.0065670527 1.1998632e-07 4.4935114e-06 -3.0790307e-06 -1.0545217e-06 -0.0065670527 0 11381400 -0.0065670542 -0.0065670542 1.1936585e-07 4.3744756e-06 -2.9959878e-06 -1.0203903e-06 -0.0065670542 0 11381500 -0.0065670557 -0.0065670557 1.1857282e-07 4.2591096e-06 -2.9156143e-06 -9.8777686e-07 -0.0065670557 0 11381600 -0.0065670571 -0.0065670571 1.1762494e-07 4.1472893e-06 -2.8378132e-06 -9.5660128e-07 -0.0065670571 0 11381700 -0.0065670585 -0.0065670585 1.1653854e-07 4.0388951e-06 -2.7624914e-06 -9.2678803e-07 -0.0065670585 0 11381800 -0.0065670599 -0.0065670599 1.1532864e-07 3.9338116e-06 -2.6895597e-06 -8.9826602e-07 -0.0065670599 0 11381900 -0.0065670612 -0.0065670612 1.140091e-07 3.8319279e-06 -2.6189322e-06 -8.7096834e-07 -0.0065670612 0 11382000 -0.0065670624 -0.0065670624 1.1259264e-07 3.7331366e-06 -2.5505268e-06 -8.4483193e-07 -0.0065670624 0 11382100 -0.0065670636 -0.0065670636 1.1109097e-07 3.6373347e-06 -2.4842643e-06 -8.1979745e-07 -0.0065670636 0 11382200 -0.0065670648 -0.0065670648 1.0951485e-07 3.5444224e-06 -2.420069e-06 -7.958089e-07 -0.0065670648 0 11382300 -0.0065670659 -0.0065670659 1.0787415e-07 3.4543039e-06 -2.3578679e-06 -7.7281355e-07 -0.0065670659 0 11382400 -0.006567067 -0.006567067 1.0617793e-07 3.3668864e-06 -2.297591e-06 -7.5076161e-07 -0.006567067 0 11382500 -0.006567068 -0.006567068 1.0443448e-07 3.2820807e-06 -2.239171e-06 -7.296062e-07 -0.006567068 0 11382600 -0.006567069 -0.006567069 1.0265141e-07 3.1998006e-06 -2.1825433e-06 -7.0930304e-07 -0.006567069 0 11382700 -0.00656707 -0.00656707 1.0083569e-07 3.119963e-06 -2.1276456e-06 -6.898103e-07 -0.00656707 0 11382800 -0.006567071 -0.006567071 9.8993654e-08 3.0424878e-06 -2.0744183e-06 -6.7108856e-07 -0.006567071 0 11382900 -0.0065670719 -0.0065670719 9.7131121e-08 2.9672976e-06 -2.0228037e-06 -6.5310053e-07 -0.0065670719 0 11383000 -0.0065670728 -0.0065670728 9.5253362e-08 2.8943177e-06 -1.9727466e-06 -6.3581104e-07 -0.0065670728 0 11383100 -0.0065670737 -0.0065670737 9.3365201e-08 2.8234762e-06 -1.9241938e-06 -6.191868e-07 -0.0065670737 0 11383200 -0.0065670746 -0.0065670746 9.1471022e-08 2.7547036e-06 -1.8770942e-06 -6.0319634e-07 -0.0065670746 0 11383300 -0.0065670754 -0.0065670754 8.9574787e-08 2.6879327e-06 -1.8313984e-06 -5.8780994e-07 -0.0065670754 0 11383400 -0.0065670762 -0.0065670762 8.7680098e-08 2.6230988e-06 -1.787059e-06 -5.7299948e-07 -0.0065670762 0 11383500 -0.006567077 -0.006567077 8.5790213e-08 2.5601394e-06 -1.7440304e-06 -5.5873831e-07 -0.006567077 0 11383600 -0.0065670778 -0.0065670778 8.3908065e-08 2.4989941e-06 -1.7022687e-06 -5.4500123e-07 -0.0065670778 0 11383700 -0.0065670785 -0.0065670785 8.2036288e-08 2.4396048e-06 -1.6617315e-06 -5.317644e-07 -0.0065670785 0 11383800 -0.0065670793 -0.0065670793 8.0177268e-08 2.381915e-06 -1.622378e-06 -5.190052e-07 -0.0065670793 0 11383900 -0.00656708 -0.00656708 7.8333111e-08 2.3258706e-06 -1.5841691e-06 -5.0670222e-07 -0.00656708 0 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11384900 -0.0065670863 -0.0065670863 6.1033017e-08 1.8452181e-06 -1.2573444e-06 -4.047747e-07 -0.0065670863 0 11385000 -0.0065670869 -0.0065670869 5.9438172e-08 1.8041748e-06 -1.2295056e-06 -3.9635459e-07 -0.0065670869 0 11385100 -0.0065670875 -0.0065670875 5.7870096e-08 1.7642525e-06 -1.2024374e-06 -3.8820489e-07 -0.0065670875 0 11385200 -0.006567088 -0.006567088 5.632904e-08 1.7254168e-06 -1.176115e-06 -3.8031462e-07 -0.006567088 0 11385300 -0.0065670885 -0.0065670885 5.481516e-08 1.6876339e-06 -1.1505151e-06 -3.7267336e-07 -0.0065670885 0 11385400 -0.0065670891 -0.0065670891 5.3328543e-08 1.6508716e-06 -1.1256147e-06 -3.6527119e-07 -0.0065670891 0 11385500 -0.0065670896 -0.0065670896 5.1869233e-08 1.6150983e-06 -1.101392e-06 -3.5809862e-07 -0.0065670896 0 11385600 -0.0065670901 -0.0065670901 5.0437211e-08 1.5802839e-06 -1.0778256e-06 -3.5114663e-07 -0.0065670901 0 11385700 -0.0065670906 -0.0065670906 4.9032402e-08 1.5463989e-06 -1.0548951e-06 -3.4440662e-07 -0.0065670906 0 11385800 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-0.0065671054 -0.0065671054 1.3439445e-08 7.4842805e-07 -5.1650679e-07 -1.9160292e-07 -0.0065671054 0 11389500 -0.0065671058 -0.0065671058 1.2827164e-08 7.3528126e-07 -5.0765605e-07 -1.8914371e-07 -0.0065671058 0 11389600 -0.0065671061 -0.0065671061 1.2228502e-08 7.2242984e-07 -4.9900445e-07 -1.8673989e-07 -0.0065671061 0 11389700 -0.0065671064 -0.0065671064 1.1643122e-08 7.0986575e-07 -4.9054657e-07 -1.8438981e-07 -0.0065671064 0 11389800 -0.0065671067 -0.0065671067 1.1070716e-08 6.9758116e-07 -4.8227708e-07 -1.8209194e-07 -0.0065671067 0 11389900 -0.006567107 -0.006567107 1.0510976e-08 6.8556851e-07 -4.7419086e-07 -1.7984472e-07 -0.006567107 0 11390000 -0.0065671074 -0.0065671074 9.9636014e-09 6.7382043e-07 -4.6628293e-07 -1.776467e-07 -0.0065671074 0 11390100 -0.0065671077 -0.0065671077 9.4282949e-09 6.6232981e-07 -4.5854845e-07 -1.7549647e-07 -0.0065671077 0 11390200 -0.006567108 -0.006567108 8.9047751e-09 6.5108973e-07 -4.5098275e-07 -1.7339265e-07 -0.006567108 0 11390300 -0.0065671083 -0.0065671083 8.3927521e-09 6.4009349e-07 -4.435813e-07 -1.7133393e-07 -0.0065671083 0 11390400 -0.0065671086 -0.0065671086 7.8919494e-09 6.2933457e-07 -4.3633968e-07 -1.6931904e-07 -0.0065671086 0 11390500 -0.0065671089 -0.0065671089 7.402106e-09 6.188067e-07 -4.2925364e-07 -1.6734674e-07 -0.0065671089 0 11390600 -0.0065671092 -0.0065671092 6.9229351e-09 6.085037e-07 -4.2231905e-07 -1.6541585e-07 -0.0065671092 0 11390665 -0.0065671094 -0.0065671094 6.6170975e-09 6.0192456e-07 -4.1789085e-07 -1.6418242e-07 -0.0065671094 0 Loop time of 44.0779 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656703863753 -0.00656710940048 -0.00656710940348 Force two-norm initial, final = 2.00032e-05 1.73037e-06 Force max component initial, final = 1.61436e-05 2.81952e-07 Final line search alpha, max atom move = 1 2.81952e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.671 | 39.671 | 39.671 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1001 | 1.1001 | 1.1001 | 0.0 | 2.50 Output | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.05 Modify | 0.071853 | 0.071853 | 0.071853 | 0.0 | 0.16 Other | | 3.211 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11390665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11390665 -0.0065661004 -0.0065661004 0.0014003146 -0.0018794537 0.0019002161 0.0041801815 -0.0065661004 0 11390700 -0.0065661019 -0.0065661019 8.9336929e-06 -0.00031484733 0.00015057283 0.00019107559 -0.0065661019 0 11390800 -0.0065661031 -0.0065661031 1.4997036e-07 3.2099433e-06 -1.9619982e-06 -7.9803398e-07 -0.0065661031 0 11390900 -0.0065661042 -0.0065661042 1.4832173e-07 3.7992547e-06 -2.5381862e-06 -8.1610337e-07 -0.0065661042 0 11391000 -0.0065661052 -0.0065661052 1.4594497e-07 3.7021724e-06 -2.4731732e-06 -7.9116429e-07 -0.0065661052 0 11391100 -0.0065661062 -0.0065661062 1.4351908e-07 3.606212e-06 -2.4082716e-06 -7.6738319e-07 -0.0065661062 0 11391200 -0.0065661072 -0.0065661072 1.4105537e-07 3.5131763e-06 -2.3454094e-06 -7.446008e-07 -0.0065661072 0 11391300 -0.0065661081 -0.0065661081 1.3856209e-07 3.4229728e-06 -2.2845203e-06 -7.2276625e-07 -0.0065661081 0 11391400 -0.006566109 -0.006566109 1.3604679e-07 3.3355071e-06 -2.2255347e-06 -7.0183196e-07 -0.006566109 0 11391500 -0.0065661099 -0.0065661099 1.3351633e-07 3.2506879e-06 -2.1683859e-06 -6.8175298e-07 -0.0065661099 0 11391600 -0.0065661107 -0.0065661107 1.3097692e-07 3.1684273e-06 -2.1130095e-06 -6.6248702e-07 -0.0065661107 0 11391700 -0.0065661115 -0.0065661115 1.2843419e-07 3.0886406e-06 -2.0593439e-06 -6.4399411e-07 -0.0065661115 0 11391800 -0.0065661123 -0.0065661123 1.2589326e-07 3.0112459e-06 -2.0073296e-06 -6.2623652e-07 -0.0065661123 0 11391900 -0.0065661131 -0.0065661131 1.2335872e-07 2.9361644e-06 -1.9569096e-06 -6.0917861e-07 -0.0065661131 0 11392000 -0.0065661138 -0.0065661138 1.2083471e-07 2.8633198e-06 -1.9080289e-06 -5.9278675e-07 -0.0065661138 0 11392100 -0.0065661146 -0.0065661146 1.1832496e-07 2.7926388e-06 -1.8606347e-06 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-4.5929003e-07 -0.0065661203 0 11393100 -0.0065661208 -0.0065661208 9.4590296e-08 2.1903826e-06 -1.4581495e-06 -4.4846221e-07 -0.0065661208 0 11393200 -0.0065661214 -0.0065661214 9.2391786e-08 2.1393239e-06 -1.4241348e-06 -4.3801374e-07 -0.0065661214 0 11393300 -0.0065661219 -0.0065661219 9.0229372e-08 2.089723e-06 -1.3911068e-06 -4.279281e-07 -0.0065661219 0 11393400 -0.0065661224 -0.0065661224 8.8103598e-08 2.0415335e-06 -1.3590331e-06 -4.1818958e-07 -0.0065661224 0 11393500 -0.0065661229 -0.0065661229 8.6014886e-08 1.9947105e-06 -1.3278825e-06 -4.0878331e-07 -0.0065661229 0 11393600 -0.0065661234 -0.0065661234 8.3963543e-08 1.9492106e-06 -1.2976248e-06 -3.996951e-07 -0.0065661234 0 11393700 -0.0065661239 -0.0065661239 8.1949759e-08 1.9049918e-06 -1.268231e-06 -3.9091154e-07 -0.0065661239 0 11393800 -0.0065661244 -0.0065661244 7.9973653e-08 1.8620139e-06 -1.2396731e-06 -3.8241984e-07 -0.0065661244 0 11393900 -0.0065661249 -0.0065661249 7.8035245e-08 1.8202375e-06 -1.2119239e-06 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-1.5520844e-07 -0.0065661426 0 11399400 -0.0065661429 -0.0065661429 1.7064874e-08 6.2832592e-07 -4.2379615e-07 -1.5333515e-07 -0.0065661429 0 11399500 -0.0065661431 -0.0065661431 1.6520467e-08 6.1815133e-07 -4.1708807e-07 -1.5150187e-07 -0.0065661431 0 11399600 -0.0065661434 -0.0065661434 1.5988173e-08 6.0819754e-07 -4.1052557e-07 -1.4970744e-07 -0.0065661434 0 11399700 -0.0065661436 -0.0065661436 1.5467676e-08 5.9845859e-07 -4.0410475e-07 -1.4795081e-07 -0.0065661436 0 11399800 -0.0065661439 -0.0065661439 1.4958688e-08 5.8892873e-07 -3.9782177e-07 -1.462309e-07 -0.0065661439 0 11399900 -0.0065661441 -0.0065661441 1.4460905e-08 5.7960237e-07 -3.9167295e-07 -1.445467e-07 -0.0065661441 0 11400000 -0.0065661443 -0.0065661443 1.3974056e-08 5.7047411e-07 -3.8565472e-07 -1.4289722e-07 -0.0065661443 0 11400100 -0.0065661446 -0.0065661446 1.3497859e-08 5.615387e-07 -3.7976359e-07 -1.4128153e-07 -0.0065661446 0 11400200 -0.0065661448 -0.0065661448 1.3032051e-08 5.5279103e-07 -3.7399621e-07 -1.3969867e-07 -0.0065661448 0 11400300 -0.006566145 -0.006566145 1.2576371e-08 5.4422616e-07 -3.6834928e-07 -1.3814776e-07 -0.006566145 0 11400400 -0.0065661453 -0.0065661453 1.2130558e-08 5.3583929e-07 -3.6281965e-07 -1.3662796e-07 -0.0065661453 0 11400500 -0.0065661455 -0.0065661455 1.1694362e-08 5.2762577e-07 -3.5740426e-07 -1.3513842e-07 -0.0065661455 0 11400600 -0.0065661457 -0.0065661457 1.1267541e-08 5.1958109e-07 -3.5210012e-07 -1.3367835e-07 -0.0065661457 0 11400665 -0.0065661459 -0.0065661459 1.0995027e-08 5.1444051e-07 -3.487107e-07 -1.3274473e-07 -0.0065661459 0 Loop time of 44.0909 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065661004308 -0.00656614588147 -0.00656614588373 Force two-norm initial, final = 1.35402e-05 1.50551e-06 Force max component initial, final = 1.10341e-05 2.40016e-07 Final line search alpha, max atom move = 1 2.40016e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1947 | 1.1947 | 1.1947 | 0.0 | 2.71 Output | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.04 Modify | 0.067836 | 0.067836 | 0.067836 | 0.0 | 0.15 Other | | 3.297 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11400665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11400665 -0.0065654568 -0.0065654568 0.00098548231 -0.000414133 0.00085826365 0.0025123163 -0.0065654568 0 11400700 -0.0065654572 -0.0065654572 6.3750238e-06 -0.00012006669 3.0951577e-05 0.00010824019 -0.0065654572 0 11400800 -0.0065654577 -0.0065654577 1.0772245e-07 1.9582989e-06 -1.2441316e-06 -3.9099997e-07 -0.0065654577 0 11400900 -0.0065654582 -0.0065654582 1.0546542e-07 2.13619e-06 -1.4043949e-06 -4.1539889e-07 -0.0065654582 0 11401000 -0.0065654586 -0.0065654586 1.0301663e-07 2.085369e-06 -1.3711317e-06 -4.0518742e-07 -0.0065654586 0 11401100 -0.0065654591 -0.0065654591 1.0061005e-07 2.0354403e-06 -1.3382436e-06 -3.9536649e-07 -0.0065654591 0 11401200 -0.0065654595 -0.0065654595 9.8246938e-08 1.9869643e-06 -1.3063272e-06 -3.8589627e-07 -0.0065654595 0 11401300 -0.00656546 -0.00656546 9.5927584e-08 1.9398959e-06 -1.2753519e-06 -3.7676121e-07 -0.00656546 0 11401400 -0.0065654604 -0.0065654604 9.3652187e-08 1.89419e-06 -1.2452868e-06 -3.6794663e-07 -0.0065654604 0 11401500 -0.0065654608 -0.0065654608 9.1420809e-08 1.8498028e-06 -1.2161017e-06 -3.5943866e-07 -0.0065654608 0 11401600 -0.0065654612 -0.0065654612 8.9233441e-08 1.8066922e-06 -1.1877678e-06 -3.5122407e-07 -0.0065654612 0 11401700 -0.0065654616 -0.0065654616 8.7089971e-08 1.7648173e-06 -1.1602571e-06 -3.4329033e-07 -0.0065654616 0 11401800 -0.0065654619 -0.0065654619 8.4990225e-08 1.7241389e-06 -1.1335427e-06 -3.3562552e-07 -0.0065654619 0 11401900 -0.0065654623 -0.0065654623 8.2933925e-08 1.6846187e-06 -1.1075986e-06 -3.2821835e-07 -0.0065654623 0 11402000 -0.0065654627 -0.0065654627 8.0920773e-08 1.6462202e-06 -1.0823998e-06 -3.2105803e-07 -0.0065654627 0 11402100 -0.006565463 -0.006565463 7.8950395e-08 1.6089077e-06 -1.0579222e-06 -3.1413432e-07 -0.006565463 0 11402200 -0.0065654634 -0.0065654634 7.702234e-08 1.5726469e-06 -1.0341424e-06 -3.0743752e-07 -0.0065654634 0 11402300 -0.0065654637 -0.0065654637 7.5136162e-08 1.5374047e-06 -1.0110379e-06 -3.0095834e-07 -0.0065654637 0 11402400 -0.0065654641 -0.0065654641 7.3291358e-08 1.5031491e-06 -9.8858703e-07 -2.9468795e-07 -0.0065654641 0 11402500 -0.0065654644 -0.0065654644 7.1487372e-08 1.4698489e-06 -9.6676885e-07 -2.8861798e-07 -0.0065654644 0 11402600 -0.0065654647 -0.0065654647 6.9723628e-08 1.4374744e-06 -9.4556313e-07 -2.8274041e-07 -0.0065654647 0 11402700 -0.0065654651 -0.0065654651 6.7999539e-08 1.4059966e-06 -9.2495034e-07 -2.7704762e-07 -0.0065654651 0 11402800 -0.0065654654 -0.0065654654 6.6314492e-08 1.3753874e-06 -9.0491164e-07 -2.7153233e-07 -0.0065654654 0 11402900 -0.0065654657 -0.0065654657 6.4667838e-08 1.34562e-06 -8.8542883e-07 -2.6618761e-07 -0.0065654657 0 11403000 -0.006565466 -0.006565466 6.3058926e-08 1.316668e-06 -8.6648435e-07 -2.6100687e-07 -0.006565466 0 11403100 -0.0065654663 -0.0065654663 6.1487095e-08 1.2885063e-06 -8.4806123e-07 -2.5598379e-07 -0.0065654663 0 11403200 -0.0065654666 -0.0065654666 5.9951669e-08 1.2611104e-06 -8.3014307e-07 -2.5111234e-07 -0.0065654666 0 11403300 -0.0065654669 -0.0065654669 5.8451966e-08 1.2344567e-06 -8.1271404e-07 -2.4638676e-07 -0.0065654669 0 11403400 -0.0065654672 -0.0065654672 5.6987294e-08 1.2085223e-06 -7.9575887e-07 -2.4180159e-07 -0.0065654672 0 11403500 -0.0065654675 -0.0065654675 5.5556968e-08 1.1832852e-06 -7.7926277e-07 -2.3735155e-07 -0.0065654675 0 11403600 -0.0065654678 -0.0065654678 5.4160298e-08 1.158724e-06 -7.6321147e-07 -2.3303164e-07 -0.0065654678 0 11403700 -0.0065654681 -0.0065654681 5.279659e-08 1.134818e-06 -7.475912e-07 -2.2883707e-07 -0.0065654681 0 11403800 -0.0065654683 -0.0065654683 5.1465145e-08 1.1115473e-06 -7.323886e-07 -2.2476325e-07 -0.0065654683 0 11403900 -0.0065654686 -0.0065654686 5.0165285e-08 1.0888924e-06 -7.1759082e-07 -2.2080578e-07 -0.0065654686 0 11404000 -0.0065654689 -0.0065654689 4.8896326e-08 1.0668348e-06 -7.031854e-07 -2.1696046e-07 -0.0065654689 0 11404100 -0.0065654692 -0.0065654692 4.7657579e-08 1.0453563e-06 -6.8916031e-07 -2.1322331e-07 -0.0065654692 0 11404200 -0.0065654694 -0.0065654694 4.6448379e-08 1.0244395e-06 -6.7550392e-07 -2.0959043e-07 -0.0065654694 0 11404300 -0.0065654697 -0.0065654697 4.5268061e-08 1.0040673e-06 -6.62205e-07 -2.0605817e-07 -0.0065654697 0 11404400 -0.0065654699 -0.0065654699 4.4115964e-08 9.8422353e-07 -6.4925266e-07 -2.0262298e-07 -0.0065654699 0 11404500 -0.0065654702 -0.0065654702 4.2991428e-08 9.6489218e-07 -6.3663642e-07 -1.9928148e-07 -0.0065654702 0 11404600 -0.0065654704 -0.0065654704 4.1893828e-08 9.4605799e-07 -6.2434608e-07 -1.9603043e-07 -0.0065654704 0 11404700 -0.0065654707 -0.0065654707 4.0822509e-08 9.2770609e-07 -6.1237184e-07 -1.9286672e-07 -0.0065654707 0 11404800 -0.0065654709 -0.0065654709 3.9776874e-08 9.0982215e-07 -6.0070418e-07 -1.8978734e-07 -0.0065654709 0 11404900 -0.0065654712 -0.0065654712 3.8756281e-08 8.9239224e-07 -5.8933392e-07 -1.8678948e-07 -0.0065654712 0 11405000 -0.0065654714 -0.0065654714 3.7760151e-08 8.7540295e-07 -5.7825217e-07 -1.8387033e-07 -0.0065654714 0 11405100 -0.0065654717 -0.0065654717 3.6787872e-08 8.5884122e-07 -5.6745031e-07 -1.8102729e-07 -0.0065654717 0 11405200 -0.0065654719 -0.0065654719 3.5838877e-08 8.4269447e-07 -5.5692002e-07 -1.7825782e-07 -0.0065654719 0 11405300 -0.0065654722 -0.0065654722 3.4912582e-08 8.2695049e-07 -5.4665327e-07 -1.7555947e-07 -0.0065654722 0 11405400 -0.0065654724 -0.0065654724 3.4008434e-08 8.1159748e-07 -5.3664225e-07 -1.7292992e-07 -0.0065654724 0 11405500 -0.0065654726 -0.0065654726 3.3125879e-08 7.96624e-07 -5.2687944e-07 -1.7036692e-07 -0.0065654726 0 11405600 -0.0065654728 -0.0065654728 3.2264377e-08 7.8201897e-07 -5.1735752e-07 -1.6786831e-07 -0.0065654728 0 11405700 -0.0065654731 -0.0065654731 3.1423401e-08 7.6777168e-07 -5.0806947e-07 -1.6543201e-07 -0.0065654731 0 11405800 -0.0065654733 -0.0065654733 3.0602454e-08 7.5387177e-07 -4.990084e-07 -1.63056e-07 -0.0065654733 0 11405900 -0.0065654735 -0.0065654735 2.9801002e-08 7.4030917e-07 -4.9016775e-07 -1.6073841e-07 -0.0065654735 0 11406000 -0.0065654737 -0.0065654737 2.9018565e-08 7.2707414e-07 -4.815411e-07 -1.5847734e-07 -0.0065654737 0 11406100 -0.006565474 -0.006565474 2.8254659e-08 7.1415726e-07 -4.7312224e-07 -1.5627104e-07 -0.006565474 0 11406200 -0.0065654742 -0.0065654742 2.7508814e-08 7.0154941e-07 -4.6490518e-07 -1.5411779e-07 -0.0065654742 0 11406300 -0.0065654744 -0.0065654744 2.6780562e-08 6.8924174e-07 -4.5688412e-07 -1.5201593e-07 -0.0065654744 0 11406400 -0.0065654746 -0.0065654746 2.6069457e-08 6.7722567e-07 -4.4905341e-07 -1.4996389e-07 -0.0065654746 0 11406500 -0.0065654748 -0.0065654748 2.5375054e-08 6.6549292e-07 -4.4140763e-07 -1.4796013e-07 -0.0065654748 0 11406600 -0.006565475 -0.006565475 2.4696932e-08 6.5403545e-07 -4.3394149e-07 -1.4600317e-07 -0.006565475 0 11406700 -0.0065654753 -0.0065654753 2.4034673e-08 6.4284548e-07 -4.2664987e-07 -1.4409159e-07 -0.0065654753 0 11406800 -0.0065654755 -0.0065654755 2.3387854e-08 6.3191544e-07 -4.1952785e-07 -1.4222403e-07 -0.0065654755 0 11406900 -0.0065654757 -0.0065654757 2.2756088e-08 6.2123803e-07 -4.1257062e-07 -1.4039914e-07 -0.0065654757 0 11407000 -0.0065654759 -0.0065654759 2.2138986e-08 6.1080616e-07 -4.0577352e-07 -1.3861569e-07 -0.0065654759 0 11407100 -0.0065654761 -0.0065654761 2.1536162e-08 6.0061299e-07 -3.9913209e-07 -1.3687241e-07 -0.0065654761 0 11407200 -0.0065654763 -0.0065654763 2.0947242e-08 5.9065183e-07 -3.9264195e-07 -1.3516815e-07 -0.0065654763 0 11407300 -0.0065654765 -0.0065654765 2.0371883e-08 5.8091625e-07 -3.8629887e-07 -1.3350174e-07 -0.0065654765 0 11407400 -0.0065654767 -0.0065654767 1.980971e-08 5.7139999e-07 -3.8009877e-07 -1.3187209e-07 -0.0065654767 0 11407500 -0.0065654769 -0.0065654769 1.9260403e-08 5.6209702e-07 -3.7403769e-07 -1.3027812e-07 -0.0065654769 0 11407600 -0.0065654771 -0.0065654771 1.8723618e-08 5.5300144e-07 -3.6811177e-07 -1.2871881e-07 -0.0065654771 0 11407700 -0.0065654773 -0.0065654773 1.8199022e-08 5.4410754e-07 -3.6231731e-07 -1.2719317e-07 -0.0065654773 0 11407800 -0.0065654775 -0.0065654775 1.7686315e-08 5.3540985e-07 -3.5665068e-07 -1.2570022e-07 -0.0065654775 0 11407900 -0.0065654777 -0.0065654777 1.7185183e-08 5.2690298e-07 -3.5110838e-07 -1.2423905e-07 -0.0065654777 0 11408000 -0.0065654779 -0.0065654779 1.6695317e-08 5.1858176e-07 -3.4568704e-07 -1.2280877e-07 -0.0065654779 0 11408100 -0.0065654781 -0.0065654781 1.6216431e-08 5.1044114e-07 -3.4038335e-07 -1.214085e-07 -0.0065654781 0 11408200 -0.0065654782 -0.0065654782 1.5748248e-08 5.0247628e-07 -3.3519414e-07 -1.200374e-07 -0.0065654782 0 11408300 -0.0065654784 -0.0065654784 1.5290472e-08 4.9468238e-07 -3.301163e-07 -1.1869467e-07 -0.0065654784 0 11408400 -0.0065654786 -0.0065654786 1.4842853e-08 4.8705493e-07 -3.2514685e-07 -1.1737952e-07 -0.0065654786 0 11408500 -0.0065654788 -0.0065654788 1.4405121e-08 4.7958941e-07 -3.2028286e-07 -1.1609119e-07 -0.0065654788 0 11408600 -0.006565479 -0.006565479 1.3977022e-08 4.7228157e-07 -3.1552154e-07 -1.1482896e-07 -0.006565479 0 11408700 -0.0065654792 -0.0065654792 1.3558302e-08 4.6512717e-07 -3.1086014e-07 -1.1359212e-07 -0.0065654792 0 11408800 -0.0065654794 -0.0065654794 1.3148723e-08 4.5812216e-07 -3.0629602e-07 -1.1237997e-07 -0.0065654794 0 11408900 -0.0065654795 -0.0065654795 1.2748046e-08 4.512626e-07 -3.0182659e-07 -1.1119187e-07 -0.0065654795 0 11409000 -0.0065654797 -0.0065654797 1.2356051e-08 4.4454467e-07 -2.9744936e-07 -1.1002716e-07 -0.0065654797 0 11409100 -0.0065654799 -0.0065654799 1.1972513e-08 4.3796465e-07 -2.931619e-07 -1.0888521e-07 -0.0065654799 0 11409200 -0.0065654801 -0.0065654801 1.1597197e-08 4.3151895e-07 -2.8896191e-07 -1.0776545e-07 -0.0065654801 0 11409300 -0.0065654803 -0.0065654803 1.1229917e-08 4.2520407e-07 -2.8484706e-07 -1.0666726e-07 -0.0065654803 0 11409400 -0.0065654804 -0.0065654804 1.0870456e-08 4.1901661e-07 -2.8081514e-07 -1.055901e-07 -0.0065654804 0 11409500 -0.0065654806 -0.0065654806 1.051862e-08 4.129533e-07 -2.7686402e-07 -1.0453342e-07 -0.0065654806 0 11409600 -0.0065654808 -0.0065654808 1.0174209e-08 4.0701093e-07 -2.7299163e-07 -1.0349668e-07 -0.0065654808 0 11409700 -0.006565481 -0.006565481 9.8370334e-09 4.0118641e-07 -2.6919593e-07 -1.0247938e-07 -0.006565481 0 11409800 -0.0065654811 -0.0065654811 9.506911e-09 3.9547671e-07 -2.6547495e-07 -1.0148102e-07 -0.0065654811 0 11409900 -0.0065654813 -0.0065654813 9.1836724e-09 3.8987893e-07 -2.6182681e-07 -1.005011e-07 -0.0065654813 0 11410000 -0.0065654815 -0.0065654815 8.867125e-09 3.843902e-07 -2.5824965e-07 -9.9539178e-08 -0.0065654815 0 11410100 -0.0065654817 -0.0065654817 8.5571171e-09 3.7900779e-07 -2.5474166e-07 -9.8594783e-08 -0.0065654817 0 11410200 -0.0065654818 -0.0065654818 8.2534854e-09 3.7372904e-07 -2.5130111e-07 -9.7667475e-08 -0.0065654818 0 11410300 -0.006565482 -0.006565482 7.9560495e-09 3.6855131e-07 -2.4792631e-07 -9.6756848e-08 -0.006565482 0 11410400 -0.0065654822 -0.0065654822 7.6646783e-09 3.6347212e-07 -2.4461562e-07 -9.5862463e-08 -0.0065654822 0 11410500 -0.0065654823 -0.0065654823 7.3791979e-09 3.5848897e-07 -2.4136743e-07 -9.4983946e-08 -0.0065654823 0 11410600 -0.0065654825 -0.0065654825 7.099484e-09 3.5359953e-07 -2.381802e-07 -9.4120879e-08 -0.0065654825 0 11410665 -0.0065654826 -0.0065654826 6.9206821e-09 3.5047053e-07 -2.3614047e-07 -9.356801e-08 -0.0065654826 0 Loop time of 44.0552 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656545678784 -0.00656548259964 -0.0065654826013 Force two-norm initial, final = 7.43355e-06 1.2878e-06 Force max component initial, final = 6.63212e-06 2.05515e-07 Final line search alpha, max atom move = 1 2.05515e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89707 | 0.89707 | 0.89707 | 0.0 | 2.04 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.031265 | 0.031265 | 0.031265 | 0.0 | 0.07 Other | | 3.091 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11410665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11410665 -0.0065656185 -0.0065656185 -0.00018322764 0.00013353325 -0.00017349353 -0.00050972263 -0.0065656185 0 11410700 -0.0065656186 -0.0065656186 -1.1772227e-06 2.8575594e-05 -9.0630018e-06 -2.304426e-05 -0.0065656186 0 11410800 -0.0065656187 -0.0065656187 -1.6316041e-08 8.776517e-08 -7.9607007e-08 -5.7106287e-08 -0.0065656187 0 11410900 -0.0065656189 -0.0065656189 -1.6036246e-08 3.5457419e-08 -3.3304799e-08 -5.026136e-08 -0.0065656189 0 11411000 -0.0065656191 -0.0065656191 -1.5705829e-08 3.8680273e-08 -3.5291862e-08 -5.0505899e-08 -0.0065656191 0 11411100 -0.0065656192 -0.0065656192 -1.538822e-08 4.1899852e-08 -3.7336193e-08 -5.0728319e-08 -0.0065656192 0 11411200 -0.0065656194 -0.0065656194 -1.5083149e-08 4.4972565e-08 -3.9286592e-08 -5.0935421e-08 -0.0065656194 0 11411300 -0.0065656195 -0.0065656195 -1.4790161e-08 4.7903235e-08 -4.1145964e-08 -5.1127754e-08 -0.0065656195 0 11411400 -0.0065656197 -0.0065656197 -1.4508809e-08 5.0696963e-08 -4.2917579e-08 -5.1305811e-08 -0.0065656197 0 11411500 -0.0065656198 -0.0065656198 -1.423867e-08 5.3358655e-08 -4.4604563e-08 -5.1470101e-08 -0.0065656198 0 11411600 -0.00656562 -0.00656562 -1.3979316e-08 5.5893069e-08 -4.6209946e-08 -5.162107e-08 -0.00656562 0 11411700 -0.0065656201 -0.0065656201 -1.3730374e-08 5.8304766e-08 -4.7736673e-08 -5.1759214e-08 -0.0065656201 0 11411800 -0.0065656203 -0.0065656203 -1.3491452e-08 6.0598164e-08 -4.918757e-08 -5.1884951e-08 -0.0065656203 0 11411900 -0.0065656204 -0.0065656204 -1.3262186e-08 6.2777547e-08 -5.0565365e-08 -5.1998741e-08 -0.0065656204 0 11412000 -0.0065656206 -0.0065656206 -1.3042231e-08 6.4847015e-08 -5.1872702e-08 -5.2101007e-08 -0.0065656206 0 11412100 -0.0065656207 -0.0065656207 -1.283123e-08 6.6810586e-08 -5.3112124e-08 -5.2192152e-08 -0.0065656207 0 11412200 -0.0065656209 -0.0065656209 -1.2628867e-08 6.8672066e-08 -5.4286094e-08 -5.2272575e-08 -0.0065656209 0 11412300 -0.006565621 -0.006565621 -1.2434837e-08 7.0435182e-08 -5.5397001e-08 -5.2342693e-08 -0.006565621 0 11412400 -0.0065656212 -0.0065656212 -1.2248817e-08 7.2103498e-08 -5.6447109e-08 -5.240284e-08 -0.0065656212 0 11412500 -0.0065656213 -0.0065656213 -1.2070532e-08 7.3680489e-08 -5.7438666e-08 -5.2453419e-08 -0.0065656213 0 11412600 -0.0065656215 -0.0065656215 -1.1899699e-08 7.5169476e-08 -5.8373799e-08 -5.2494775e-08 -0.0065656215 0 11412700 -0.0065656216 -0.0065656216 -1.173604e-08 7.6573691e-08 -5.9254569e-08 -5.2527242e-08 -0.0065656216 0 11412800 -0.0065656217 -0.0065656217 -1.1579304e-08 7.7896232e-08 -6.0082977e-08 -5.2551169e-08 -0.0065656217 0 11412900 -0.0065656219 -0.0065656219 -1.1429234e-08 7.914011e-08 -6.0860941e-08 -5.2566869e-08 -0.0065656219 0 11413000 -0.006565622 -0.006565622 -1.1285586e-08 8.0308241e-08 -6.1590333e-08 -5.2574665e-08 -0.006565622 0 11413100 -0.0065656222 -0.0065656222 -1.1148135e-08 8.1403393e-08 -6.2272942e-08 -5.2574855e-08 -0.0065656222 0 11413200 -0.0065656223 -0.0065656223 -1.101665e-08 8.242828e-08 -6.2910499e-08 -5.256773e-08 -0.0065656223 0 11413300 -0.0065656225 -0.0065656225 -1.0890921e-08 8.3385516e-08 -6.3504683e-08 -5.2553596e-08 -0.0065656225 0 11413400 -0.0065656226 -0.0065656226 -1.077073e-08 8.4277606e-08 -6.4057103e-08 -5.2532693e-08 -0.0065656226 0 11413500 -0.0065656227 -0.0065656227 -1.0655886e-08 8.5106993e-08 -6.4569325e-08 -5.2505327e-08 -0.0065656227 0 11413600 -0.0065656229 -0.0065656229 -1.0546201e-08 8.5876004e-08 -6.5042854e-08 -5.2471753e-08 -0.0065656229 0 11413700 -0.006565623 -0.006565623 -1.0441462e-08 8.6586926e-08 -6.5479138e-08 -5.2432174e-08 -0.006565623 0 11413800 -0.0065656232 -0.0065656232 -1.0341512e-08 8.724193e-08 -6.5879589e-08 -5.2386876e-08 -0.0065656232 0 11413900 -0.0065656233 -0.0065656233 -1.0246173e-08 8.7843128e-08 -6.6245553e-08 -5.2336095e-08 -0.0065656233 0 11414000 -0.0065656234 -0.0065656234 -1.0155275e-08 8.8392574e-08 -6.6578357e-08 -5.2280041e-08 -0.0065656234 0 11414100 -0.0065656236 -0.0065656236 -1.0068659e-08 8.8892203e-08 -6.6879237e-08 -5.2218943e-08 -0.0065656236 0 11414200 -0.0065656237 -0.0065656237 -9.9861681e-09 8.9343935e-08 -6.7149436e-08 -5.2153003e-08 -0.0065656237 0 11414300 -0.0065656239 -0.0065656239 -9.9076486e-09 8.9749596e-08 -6.739011e-08 -5.2082431e-08 -0.0065656239 0 11414400 -0.006565624 -0.006565624 -9.8329635e-09 9.0110958e-08 -6.7602417e-08 -5.2007432e-08 -0.006565624 0 11414500 -0.0065656241 -0.0065656241 -9.761971e-09 9.0429715e-08 -6.7787432e-08 -5.1928196e-08 -0.0065656241 0 11414600 -0.0065656243 -0.0065656243 -9.6945234e-09 9.0707533e-08 -6.7946221e-08 -5.1844883e-08 -0.0065656243 0 11414700 -0.0065656244 -0.0065656244 -9.6305269e-09 9.0945968e-08 -6.8079819e-08 -5.175773e-08 -0.0065656244 0 11414800 -0.0065656245 -0.0065656245 -9.5698117e-09 9.1146609e-08 -6.8189197e-08 -5.1666847e-08 -0.0065656245 0 11414900 -0.0065656247 -0.0065656247 -9.5122821e-09 9.1310881e-08 -6.8275299e-08 -5.1572429e-08 -0.0065656247 0 11415000 -0.0065656248 -0.0065656248 -9.4578215e-09 9.1440247e-08 -6.8339069e-08 -5.1474643e-08 -0.0065656248 0 11415100 -0.0065656249 -0.0065656249 -9.4063059e-09 9.153608e-08 -6.8381369e-08 -5.1373628e-08 -0.0065656249 0 11415200 -0.0065656251 -0.0065656251 -9.3576377e-09 9.15997e-08 -6.8403064e-08 -5.1269549e-08 -0.0065656251 0 11415300 -0.0065656252 -0.0065656252 -9.3117042e-09 9.163241e-08 -6.8404981e-08 -5.1162541e-08 -0.0065656252 0 11415400 -0.0065656254 -0.0065656254 -9.2684177e-09 9.1635424e-08 -6.8387918e-08 -5.1052759e-08 -0.0065656254 0 11415500 -0.0065656255 -0.0065656255 -9.2276617e-09 9.1609964e-08 -6.8352638e-08 -5.0940311e-08 -0.0065656255 0 11415600 -0.0065656256 -0.0065656256 -9.1893624e-09 9.1557166e-08 -6.8299892e-08 -5.0825361e-08 -0.0065656256 0 11415700 -0.0065656257 -0.0065656257 -9.153411e-09 9.1478148e-08 -6.8230375e-08 -5.0708006e-08 -0.0065656257 0 11415800 -0.0065656259 -0.0065656259 -9.1197267e-09 9.1373999e-08 -6.8144801e-08 -5.0588378e-08 -0.0065656259 0 11415900 -0.006565626 -0.006565626 -9.0882352e-09 9.1245737e-08 -6.8043826e-08 -5.0466616e-08 -0.006565626 0 11416000 -0.0065656261 -0.0065656261 -9.0588394e-09 9.1094376e-08 -6.7928106e-08 -5.0342788e-08 -0.0065656261 0 11416100 -0.0065656263 -0.0065656263 -9.0314665e-09 9.0920867e-08 -6.7798235e-08 -5.0217032e-08 -0.0065656263 0 11416200 -0.0065656264 -0.0065656264 -9.00604e-09 9.0726154e-08 -6.7654828e-08 -5.0089446e-08 -0.0065656264 0 11416300 -0.0065656265 -0.0065656265 -8.9824966e-09 9.0511127e-08 -6.749847e-08 -4.9960147e-08 -0.0065656265 0 11416400 -0.0065656267 -0.0065656267 -8.960753e-09 9.0276659e-08 -6.7329702e-08 -4.9829217e-08 -0.0065656267 0 11416500 -0.0065656268 -0.0065656268 -8.9407444e-09 9.0023589e-08 -6.7149076e-08 -4.9696746e-08 -0.0065656268 0 11416600 -0.0065656269 -0.0065656269 -8.9224125e-09 8.97527e-08 -6.6957091e-08 -4.9562847e-08 -0.0065656269 0 11416700 -0.006565627 -0.006565627 -8.9056732e-09 8.9464815e-08 -6.6754266e-08 -4.9427569e-08 -0.006565627 0 11416800 -0.0065656272 -0.0065656272 -8.8904906e-09 8.9160633e-08 -6.6541077e-08 -4.9291028e-08 -0.0065656272 0 11416900 -0.0065656273 -0.0065656273 -8.8767834e-09 8.8840922e-08 -6.6317985e-08 -4.9153288e-08 -0.0065656273 0 11417000 -0.0065656274 -0.0065656274 -8.8645142e-09 8.8506348e-08 -6.6085441e-08 -4.901445e-08 -0.0065656274 0 11417100 -0.0065656276 -0.0065656276 -8.8536184e-09 8.8157606e-08 -6.584389e-08 -4.8874571e-08 -0.0065656276 0 11417200 -0.0065656277 -0.0065656277 -8.8440374e-09 8.7795329e-08 -6.5593719e-08 -4.8733722e-08 -0.0065656277 0 11417300 -0.0065656278 -0.0065656278 -8.8357308e-09 8.7420155e-08 -6.5335375e-08 -4.8591972e-08 -0.0065656278 0 11417400 -0.0065656279 -0.0065656279 -8.8286403e-09 8.7032683e-08 -6.5069201e-08 -4.8449403e-08 -0.0065656279 0 11417500 -0.0065656281 -0.0065656281 -8.8227245e-09 8.6633491e-08 -6.4795592e-08 -4.8306072e-08 -0.0065656281 0 11417600 -0.0065656282 -0.0065656282 -8.8179305e-09 8.6223145e-08 -6.4514904e-08 -4.8162032e-08 -0.0065656282 0 11417700 -0.0065656283 -0.0065656283 -8.8142164e-09 8.5802191e-08 -6.4227486e-08 -4.8017355e-08 -0.0065656283 0 11417800 -0.0065656284 -0.0065656284 -8.8115398e-09 8.5371145e-08 -6.393368e-08 -4.7872084e-08 -0.0065656284 0 11417900 -0.0065656286 -0.0065656286 -8.809865e-09 8.4930503e-08 -6.3633802e-08 -4.7726296e-08 -0.0065656286 0 11418000 -0.0065656287 -0.0065656287 -8.8091341e-09 8.4480765e-08 -6.3328161e-08 -4.7580006e-08 -0.0065656287 0 11418100 -0.0065656288 -0.0065656288 -8.8093321e-09 8.4022396e-08 -6.3017061e-08 -4.7433331e-08 -0.0065656288 0 11418200 -0.0065656289 -0.0065656289 -8.8104181e-09 8.3555814e-08 -6.2700796e-08 -4.7286273e-08 -0.0065656289 0 11418300 -0.0065656291 -0.0065656291 -8.8123287e-09 8.3081512e-08 -6.2379634e-08 -4.7138864e-08 -0.0065656291 0 11418400 -0.0065656292 -0.0065656292 -8.8150608e-09 8.2599861e-08 -6.2053854e-08 -4.6991189e-08 -0.0065656292 0 11418500 -0.0065656293 -0.0065656293 -8.8185686e-09 8.2111269e-08 -6.1723705e-08 -4.684327e-08 -0.0065656293 0 11418600 -0.0065656294 -0.0065656294 -8.8228085e-09 8.1616161e-08 -6.1389439e-08 -4.6695148e-08 -0.0065656294 0 11418700 -0.0065656296 -0.0065656296 -8.8277684e-09 8.1114875e-08 -6.1051303e-08 -4.6546876e-08 -0.0065656296 0 11418800 -0.0065656297 -0.0065656297 -8.8334008e-09 8.0607775e-08 -6.0709504e-08 -4.6398474e-08 -0.0065656297 0 11418900 -0.0065656298 -0.0065656298 -8.8396989e-09 8.0095215e-08 -6.0364315e-08 -4.6249996e-08 -0.0065656298 0 11419000 -0.0065656299 -0.0065656299 -8.8466138e-09 7.9577535e-08 -6.0015906e-08 -4.6101471e-08 -0.0065656299 0 11419100 -0.00656563 -0.00656563 -8.8541368e-09 7.9055039e-08 -5.9664511e-08 -4.5952939e-08 -0.00656563 0 11419200 -0.0065656302 -0.0065656302 -8.8622176e-09 7.8528062e-08 -5.9310294e-08 -4.580442e-08 -0.0065656302 0 11419300 -0.0065656303 -0.0065656303 -8.870843e-09 7.7996892e-08 -5.8953467e-08 -4.5655954e-08 -0.0065656303 0 11419400 -0.0065656304 -0.0065656304 -8.8799958e-09 7.7461799e-08 -5.859422e-08 -4.5507567e-08 -0.0065656304 0 11419500 -0.0065656305 -0.0065656305 -8.88965e-09 7.6923081e-08 -5.8232731e-08 -4.53593e-08 -0.0065656305 0 11419600 -0.0065656306 -0.0065656306 -8.8997728e-09 7.6381013e-08 -5.7869167e-08 -4.5211164e-08 -0.0065656306 0 11419700 -0.0065656308 -0.0065656308 -8.9103517e-09 7.5835821e-08 -5.7503687e-08 -4.5063189e-08 -0.0065656308 0 11419800 -0.0065656309 -0.0065656309 -8.9213617e-09 7.5287762e-08 -5.7136443e-08 -4.4915404e-08 -0.0065656309 0 11419900 -0.006565631 -0.006565631 -8.9327857e-09 7.4737085e-08 -5.6767609e-08 -4.4767833e-08 -0.006565631 0 11420000 -0.0065656311 -0.0065656311 -8.9446003e-09 7.4184023e-08 -5.6397324e-08 -4.46205e-08 -0.0065656311 0 11420100 -0.0065656312 -0.0065656312 -8.9567892e-09 7.3628774e-08 -5.6025713e-08 -4.4473429e-08 -0.0065656312 0 11420200 -0.0065656313 -0.0065656313 -8.9693324e-09 7.3071567e-08 -5.5652923e-08 -4.4326641e-08 -0.0065656313 0 11420300 -0.0065656315 -0.0065656315 -8.9821961e-09 7.2512599e-08 -5.527908e-08 -4.4180107e-08 -0.0065656315 0 11420400 -0.0065656316 -0.0065656316 -8.9953958e-09 7.1952062e-08 -5.490432e-08 -4.403393e-08 -0.0065656316 0 11420500 -0.0065656317 -0.0065656317 -9.0089012e-09 7.139015e-08 -5.4528753e-08 -4.38881e-08 -0.0065656317 0 11420600 -0.0065656318 -0.0065656318 -9.022689e-09 7.0827041e-08 -5.4152502e-08 -4.3742606e-08 -0.0065656318 0 11420665 -0.0065656319 -0.0065656319 -9.0318012e-09 7.0460452e-08 -5.390762e-08 -4.3648236e-08 -0.0065656319 0 Loop time of 43.7828 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656561851774 -0.00656563189152 -0.00656563189268 Force two-norm initial, final = 1.92851e-06 1.07959e-06 Force max component initial, final = 1.34567e-06 1.82409e-07 Final line search alpha, max atom move = 1 1.82409e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2918 | 1.2918 | 1.2918 | 0.0 | 2.95 Output | 0.0034456 | 0.0034456 | 0.0034456 | 0.0 | 0.01 Modify | 0.092288 | 0.092288 | 0.092288 | 0.0 | 0.21 Other | | 2.832 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11420665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11420665 -0.0065663154 -0.0065663154 -0.00094683948 0.0011261064 -0.0011779302 -0.0027886946 -0.0065663154 0 11420700 -0.006566316 -0.006566316 -6.1316124e-06 0.00019695418 -8.7231675e-05 -0.00012811734 -0.006566316 0 11420800 -0.0065663163 -0.0065663163 -1.8487866e-07 -1.487687e-06 8.3178734e-07 1.0126369e-07 -0.0065663163 0 11420900 -0.0065663166 -0.0065663166 -1.8004669e-07 -1.859374e-06 1.1865271e-06 1.3270673e-07 -0.0065663166 0 11421000 -0.006566317 -0.006566317 -1.7488021e-07 -1.8105542e-06 1.1559445e-06 1.2996907e-07 -0.006566317 0 11421100 -0.0065663173 -0.0065663173 -1.6990665e-07 -1.7620601e-06 1.1250757e-06 1.2726445e-07 -0.0065663173 0 11421200 -0.0065663175 -0.0065663175 -1.651191e-07 -1.7150011e-06 1.0950987e-06 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-0.0065663308 0 11430300 -0.0065663309 -0.0065663309 -3.1407596e-08 -2.3096765e-07 1.410311e-07 -4.2862402e-09 -0.0065663309 0 11430400 -0.006566331 -0.006566331 -3.1104285e-08 -2.2729599e-07 1.3866018e-07 -4.6770406e-09 -0.006566331 0 11430500 -0.0065663311 -0.0065663311 -3.0808206e-08 -2.2371401e-07 1.3634733e-07 -5.0579463e-09 -0.0065663311 0 11430600 -0.0065663312 -0.0065663312 -3.0519146e-08 -2.2021925e-07 1.3409101e-07 -5.4292015e-09 -0.0065663312 0 11430665 -0.0065663313 -0.0065663313 -3.0334935e-08 -2.1799331e-07 1.3265398e-07 -5.6654718e-09 -0.0065663313 0 Loop time of 43.7535 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656631539064 -0.0065663312778 -0.00656633127887 Force two-norm initial, final = 8.73181e-06 1.03596e-06 Force max component initial, final = 7.36208e-06 1.62299e-07 Final line search alpha, max atom move = 1 1.62299e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.493 | 39.493 | 39.493 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83541 | 0.83541 | 0.83541 | 0.0 | 1.91 Output | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 0.01 Modify | 0.043427 | 0.043427 | 0.043427 | 0.0 | 0.10 Other | | 3.378 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11430665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11430665 -0.006567508 -0.006567508 -0.0016303137 0.0020887592 -0.0021468455 -0.0048328547 -0.006567508 0 11430700 -0.0065675098 -0.0065675098 -1.0585413e-05 0.00035841953 -0.00016671252 -0.00022346326 -0.0065675098 0 11430800 -0.0065675108 -0.0065675108 -3.6481961e-07 -2.6403674e-06 1.4871661e-06 5.8742418e-08 -0.0065675108 0 11430900 -0.0065675117 -0.0065675117 -3.5448783e-07 -3.3367161e-06 2.1509959e-06 1.2225672e-07 -0.0065675117 0 11431000 -0.0065675125 -0.0065675125 -3.4362607e-07 -3.2552151e-06 2.1002412e-06 1.2409569e-07 -0.0065675125 0 11431100 -0.0065675134 -0.0065675134 -3.3320509e-07 -3.1739459e-06 2.0486929e-06 1.2563766e-07 -0.0065675134 0 11431200 -0.0065675141 -0.0065675141 -3.2320649e-07 -3.0949764e-06 1.9985339e-06 1.268231e-07 -0.0065675141 0 11431300 -0.0065675149 -0.0065675149 -3.1361003e-07 -3.0182449e-06 1.9497335e-06 1.276813e-07 -0.0065675149 0 11431400 -0.0065675156 -0.0065675156 -3.0439657e-07 -2.9436851e-06 1.9022555e-06 1.2823988e-07 -0.0065675156 0 11431500 -0.0065675163 -0.0065675163 -2.9554797e-07 -2.871233e-06 1.8560646e-06 1.285245e-07 -0.0065675163 0 11431600 -0.006567517 -0.006567517 -2.8704709e-07 -2.8008263e-06 1.8111261e-06 1.2855898e-07 -0.006567517 0 11431700 -0.0065675176 -0.0065675176 -2.7887768e-07 -2.7324047e-06 1.7674063e-06 1.2836543e-07 -0.0065675176 0 11431800 -0.0065675183 -0.0065675183 -2.7102439e-07 -2.6659097e-06 1.7248722e-06 1.2796437e-07 -0.0065675183 0 11431900 -0.0065675189 -0.0065675189 -2.6347262e-07 -2.6012843e-06 1.6834916e-06 1.2737486e-07 -0.0065675189 0 11432000 -0.0065675194 -0.0065675194 -2.5620861e-07 -2.5384735e-06 1.6432331e-06 1.2661454e-07 -0.0065675194 0 11432100 -0.00656752 -0.00656752 -2.4921928e-07 -2.4774238e-06 1.6040662e-06 1.256998e-07 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-0.0065675405 -5.6258922e-08 -5.0119297e-07 3.1925113e-07 1.3165073e-08 -0.0065675405 0 11440400 -0.0065675406 -0.0065675406 -5.5649215e-08 -4.940467e-07 3.145659e-07 1.2533155e-08 -0.0065675406 0 11440500 -0.0065675408 -0.0065675408 -5.5053178e-08 -4.8705963e-07 3.0998518e-07 1.1914918e-08 -0.0065675408 0 11440600 -0.0065675409 -0.0065675409 -5.4470445e-08 -4.8022761e-07 3.0550623e-07 1.1310043e-08 -0.0065675409 0 11440665 -0.006567541 -0.006567541 -5.4098628e-08 -4.7586801e-07 3.0264822e-07 1.0923904e-08 -0.006567541 0 Loop time of 43.9337 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656750801533 -0.00656754102158 -0.00656754102308 Force two-norm initial, final = 1.53375e-05 1.22334e-06 Force max component initial, final = 1.27578e-05 1.88981e-07 Final line search alpha, max atom move = 1 1.88981e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.765 | 39.765 | 39.765 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96976 | 0.96976 | 0.96976 | 0.0 | 2.21 Output | 0.003499 | 0.003499 | 0.003499 | 0.0 | 0.01 Modify | 0.051632 | 0.051632 | 0.051632 | 0.0 | 0.12 Other | | 3.143 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11440665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11440665 -0.0065691173 -0.0065691173 -0.0021742512 0.0030156935 -0.0030695791 -0.006468868 -0.0065691173 0 11440700 -0.0065691207 -0.0065691207 -1.4123186e-05 0.00050920261 -0.00025034311 -0.00030122906 -0.0065691207 0 11440800 -0.0065691225 -0.0065691225 -5.1433492e-07 -3.1394831e-06 1.753032e-06 -1.5655362e-07 -0.0065691225 0 11440900 -0.0065691242 -0.0065691242 -4.9908082e-07 -4.1674887e-06 2.7280089e-06 -5.7762651e-08 -0.0065691242 0 11441000 -0.0065691259 -0.0065691259 -4.831664e-07 -4.0703989e-06 2.6675773e-06 -4.6677626e-08 -0.0065691259 0 11441100 -0.0065691274 -0.0065691274 -4.6793451e-07 -3.9729682e-06 2.6055662e-06 -3.6401525e-08 -0.0065691274 0 11441200 -0.006569129 -0.006569129 -4.5335456e-07 -3.878209e-06 2.5451282e-06 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-0.0065691775 0 11450300 -0.0065691777 -0.0065691777 -7.9140977e-08 -6.873296e-07 4.4883837e-07 1.0682923e-09 -0.0065691777 0 11450400 -0.006569178 -0.006569178 -7.829905e-08 -6.7806311e-07 4.4263055e-07 5.3541787e-10 -0.006569178 0 11450500 -0.0065691782 -0.0065691782 -7.747534e-08 -6.6899503e-07 4.3655575e-07 1.3267018e-11 -0.0065691782 0 11450600 -0.0065691785 -0.0065691785 -7.6669338e-08 -6.601203e-07 4.3061061e-07 -4.9832204e-10 -0.0065691785 0 11450665 -0.0065691786 -0.0065691786 -7.6154707e-08 -6.5445307e-07 4.2681423e-07 -8.2528037e-10 -0.0065691786 0 Loop time of 43.8962 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656911726306 -0.00656917860755 -0.00656917861 Force two-norm initial, final = 2.09647e-05 1.56721e-06 Force max component initial, final = 1.70748e-05 3.05886e-07 Final line search alpha, max atom move = 1 3.05886e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94133 | 0.94133 | 0.94133 | 0.0 | 2.14 Output | 0.040156 | 0.040156 | 0.040156 | 0.0 | 0.09 Modify | 0.071972 | 0.071972 | 0.071972 | 0.0 | 0.16 Other | | 3.487 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11450665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11450665 -0.0065710116 -0.0065710116 -0.0025097283 0.0038935522 -0.0039282352 -0.007494502 -0.0065710116 0 11450700 -0.0065710167 -0.0065710167 -1.6275071e-05 0.00064352246 -0.00034045859 -0.00035188908 -0.0065710167 0 11450800 -0.0065710193 -0.0065710193 -5.9103697e-07 -2.829782e-06 1.5174536e-06 -4.6078254e-07 -0.0065710193 0 11450900 -0.0065710218 -0.0065710218 -5.7306861e-07 -4.1911698e-06 2.8022831e-06 -3.3031915e-07 -0.0065710218 0 11451000 -0.0065710242 -0.0065710242 -5.5433709e-07 -4.0975137e-06 2.7438374e-06 -3.0933502e-07 -0.0065710242 0 11451100 -0.0065710266 -0.0065710266 -5.3644248e-07 -4.0024864e-06 2.6827949e-06 -2.8963598e-07 -0.0065710266 0 11451200 -0.0065710288 -0.0065710288 -5.193458e-07 -3.9100107e-06 2.6232182e-06 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-3.7134189e-08 -0.0065710808 0 11455800 -0.0065710815 -0.0065710815 -1.7250212e-07 -1.4948821e-06 1.0141497e-06 -3.6773957e-08 -0.0065710815 0 11455900 -0.0065710821 -0.0065710821 -1.6956505e-07 -1.4679388e-06 9.9570649e-07 -3.6462848e-08 -0.0065710821 0 11456000 -0.0065710827 -0.0065710827 -1.6671521e-07 -1.4416565e-06 9.7770798e-07 -3.619712e-08 -0.0065710827 0 11456100 -0.0065710833 -0.0065710833 -1.6394927e-07 -1.4160171e-06 9.601425e-07 -3.5973224e-08 -0.0065710833 0 11456200 -0.0065710839 -0.0065710839 -1.6126408e-07 -1.3910031e-06 9.4299874e-07 -3.578789e-08 -0.0065710839 0 11456300 -0.0065710845 -0.0065710845 -1.5865662e-07 -1.3665975e-06 9.2626564e-07 -3.5638039e-08 -0.0065710845 0 11456400 -0.0065710851 -0.0065710851 -1.5612403e-07 -1.3427837e-06 9.0993245e-07 -3.5520817e-08 -0.0065710851 0 11456500 -0.0065710857 -0.0065710857 -1.5366353e-07 -1.3195457e-06 8.939887e-07 -3.5433544e-08 -0.0065710857 0 11456600 -0.0065710862 -0.0065710862 -1.5127248e-07 -1.2968679e-06 8.784242e-07 -3.5373716e-08 -0.0065710862 0 11456700 -0.0065710868 -0.0065710868 -1.4894838e-07 -1.2747351e-06 8.6322904e-07 -3.5339037e-08 -0.0065710868 0 11456800 -0.0065710873 -0.0065710873 -1.4668881e-07 -1.2531326e-06 8.4839352e-07 -3.5327326e-08 -0.0065710873 0 11456900 -0.0065710879 -0.0065710879 -1.4449146e-07 -1.232046e-06 8.3390825e-07 -3.5336573e-08 -0.0065710879 0 11457000 -0.0065710884 -0.0065710884 -1.4235411e-07 -1.2114615e-06 8.1976406e-07 -3.5364884e-08 -0.0065710884 0 11457100 -0.006571089 -0.006571089 -1.4027466e-07 -1.1913655e-06 8.0595205e-07 -3.5410533e-08 -0.006571089 0 11457200 -0.0065710895 -0.0065710895 -1.3825109e-07 -1.1717449e-06 7.9246352e-07 -3.5471888e-08 -0.0065710895 0 11457300 -0.00657109 -0.00657109 -1.3628144e-07 -1.1525869e-06 7.7929002e-07 -3.5547435e-08 -0.00657109 0 11457400 -0.0065710905 -0.0065710905 -1.3436386e-07 -1.1338792e-06 7.6642336e-07 -3.5635758e-08 -0.0065710905 0 11457500 -0.006571091 -0.006571091 -1.3249655e-07 -1.1156096e-06 7.538555e-07 -3.5735549e-08 -0.006571091 0 11457600 -0.0065710915 -0.0065710915 -1.3067782e-07 -1.0977665e-06 7.4157867e-07 -3.5845611e-08 -0.0065710915 0 11457700 -0.006571092 -0.006571092 -1.2890602e-07 -1.0803385e-06 7.2958527e-07 -3.5964793e-08 -0.006571092 0 11457800 -0.0065710925 -0.0065710925 -1.2717958e-07 -1.0633146e-06 7.1786793e-07 -3.609209e-08 -0.0065710925 0 11457900 -0.006571093 -0.006571093 -1.2549698e-07 -1.0466839e-06 7.0641949e-07 -3.6226488e-08 -0.006571093 0 11458000 -0.0065710935 -0.0065710935 -1.2385678e-07 -1.0304362e-06 6.9523294e-07 -3.6367108e-08 -0.0065710935 0 11458100 -0.0065710939 -0.0065710939 -1.2225758e-07 -1.0145611e-06 6.8430149e-07 -3.6513121e-08 -0.0065710939 0 11458200 -0.0065710944 -0.0065710944 -1.2069804e-07 -9.9904889e-07 6.7361853e-07 -3.666376e-08 -0.0065710944 0 11458300 -0.0065710949 -0.0065710949 -1.1917688e-07 -9.8388996e-07 6.6317762e-07 -3.6818295e-08 -0.0065710949 0 11458400 -0.0065710953 -0.0065710953 -1.1769287e-07 -9.6907499e-07 6.529725e-07 -3.6976102e-08 -0.0065710953 0 11458500 -0.0065710958 -0.0065710958 -1.1624481e-07 -9.5459495e-07 6.4299706e-07 -3.7136531e-08 -0.0065710958 0 11458600 -0.0065710962 -0.0065710962 -1.1483156e-07 -9.4044102e-07 6.332454e-07 -3.7299062e-08 -0.0065710962 0 11458700 -0.0065710967 -0.0065710967 -1.1345203e-07 -9.2660465e-07 6.2371172e-07 -3.7463162e-08 -0.0065710967 0 11458800 -0.0065710971 -0.0065710971 -1.1210516e-07 -9.1307756e-07 6.1439043e-07 -3.7628364e-08 -0.0065710971 0 11458900 -0.0065710976 -0.0065710976 -1.1078994e-07 -8.9985163e-07 6.0527606e-07 -3.7794234e-08 -0.0065710976 0 11459000 -0.006571098 -0.006571098 -1.0950537e-07 -8.8691904e-07 5.963633e-07 -3.7960368e-08 -0.006571098 0 11459100 -0.0065710984 -0.0065710984 -1.0825053e-07 -8.7427217e-07 5.8764698e-07 -3.8126406e-08 -0.0065710984 0 11459200 -0.0065710988 -0.0065710988 -1.070245e-07 -8.6190358e-07 5.7912207e-07 -3.8292001e-08 -0.0065710988 0 11459300 -0.0065710993 -0.0065710993 -1.0582642e-07 -8.4980607e-07 5.7078368e-07 -3.845687e-08 -0.0065710993 0 11459400 -0.0065710997 -0.0065710997 -1.0465544e-07 -8.3797263e-07 5.6262704e-07 -3.8620722e-08 -0.0065710997 0 11459500 -0.0065711001 -0.0065711001 -1.0351075e-07 -8.2639646e-07 5.5464752e-07 -3.8783302e-08 -0.0065711001 0 11459600 -0.0065711005 -0.0065711005 -1.0239156e-07 -8.1507091e-07 5.4684063e-07 -3.8944397e-08 -0.0065711005 0 11459700 -0.0065711009 -0.0065711009 -1.0129712e-07 -8.0398956e-07 5.3920197e-07 -3.9103768e-08 -0.0065711009 0 11459800 -0.0065711013 -0.0065711013 -1.0022671e-07 -7.9314615e-07 5.3172729e-07 -3.9261275e-08 -0.0065711013 0 11459900 -0.0065711017 -0.0065711017 -9.9179633e-08 -7.825346e-07 5.2441241e-07 -3.9416712e-08 -0.0065711017 0 11460000 -0.0065711021 -0.0065711021 -9.8155199e-08 -7.7214898e-07 5.1725333e-07 -3.9569954e-08 -0.0065711021 0 11460100 -0.0065711025 -0.0065711025 -9.7152759e-08 -7.6198354e-07 5.102461e-07 -3.9720839e-08 -0.0065711025 0 11460200 -0.0065711029 -0.0065711029 -9.6171686e-08 -7.5203268e-07 5.0338689e-07 -3.9869269e-08 -0.0065711029 0 11460300 -0.0065711033 -0.0065711033 -9.5211368e-08 -7.4229098e-07 4.9667201e-07 -4.0015139e-08 -0.0065711033 0 11460400 -0.0065711037 -0.0065711037 -9.4271223e-08 -7.3275313e-07 4.9009782e-07 -4.0158356e-08 -0.0065711037 0 11460500 -0.0065711041 -0.0065711041 -9.3350676e-08 -7.23414e-07 4.836608e-07 -4.0298828e-08 -0.0065711041 0 11460600 -0.0065711045 -0.0065711045 -9.2449189e-08 -7.1426858e-07 4.7735752e-07 -4.0436507e-08 -0.0065711045 0 11460665 -0.0065711047 -0.0065711047 -9.1873185e-08 -7.0842564e-07 4.7333054e-07 -4.0524464e-08 -0.0065711047 0 Loop time of 43.79 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657101164838 -0.00657110471392 -0.00657110471772 Force two-norm initial, final = 2.51357e-05 1.94845e-06 Force max component initial, final = 1.97791e-05 4.08302e-07 Final line search alpha, max atom move = 1 4.08302e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.032 | 1.032 | 1.032 | 0.0 | 2.36 Output | 0.0035293 | 0.0035293 | 0.0035293 | 0.0 | 0.01 Modify | 0.031262 | 0.031262 | 0.031262 | 0.0 | 0.07 Other | | 3.183 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11460665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11460665 -0.0065729889 -0.0065729889 -0.0025545105 0.0046937599 -0.0046914389 -0.0076658525 -0.0065729889 0 11460700 -0.006572995 -0.006572995 -1.6506811e-05 0.00075213283 -0.00043812589 -0.00036352738 -0.006572995 0 11460800 -0.0065729981 -0.0065729981 -5.6310891e-07 -1.7063303e-06 7.3438222e-07 -7.1737861e-07 -0.0065729981 0 11460900 -0.006573001 -0.006573001 -5.460147e-07 -3.3860925e-06 2.3161103e-06 -5.6806199e-07 -0.006573001 0 11461000 -0.0065730038 -0.0065730038 -5.2804361e-07 -3.3137465e-06 2.2711123e-06 -5.4149666e-07 -0.0065730038 0 11461100 -0.0065730066 -0.0065730066 -5.1090238e-07 -3.2386498e-06 2.2223661e-06 -5.1642349e-07 -0.0065730066 0 11461200 -0.0065730092 -0.0065730092 -4.9455159e-07 -3.1655566e-06 2.1747358e-06 -4.9283399e-07 -0.0065730092 0 11461300 -0.0065730117 -0.0065730117 -4.7894937e-07 -3.0944233e-06 2.1282139e-06 -4.7063876e-07 -0.0065730117 0 11461400 -0.0065730141 -0.0065730141 -4.640562e-07 -3.025194e-06 2.0827788e-06 -4.4975343e-07 -0.0065730141 0 11461500 -0.0065730164 -0.0065730164 -4.4983486e-07 -2.9578147e-06 2.0384089e-06 -4.300988e-07 -0.0065730164 0 11461600 -0.0065730187 -0.0065730187 -4.3625021e-07 -2.8922329e-06 1.9950828e-06 -4.1160049e-07 -0.0065730187 0 11461700 -0.0065730209 -0.0065730209 -4.232691e-07 -2.8283976e-06 1.9527789e-06 -3.9418865e-07 -0.0065730209 0 11461800 -0.006573023 -0.006573023 -4.1086029e-07 -2.7662593e-06 1.9114761e-06 -3.7779772e-07 -0.006573023 0 11461900 -0.006573025 -0.006573025 -3.9899424e-07 -2.7057699e-06 1.8711533e-06 -3.623661e-07 -0.006573025 0 11462000 -0.006573027 -0.006573027 -3.8764314e-07 -2.646883e-06 1.8317896e-06 -3.47836e-07 -0.006573027 0 11462100 -0.0065730289 -0.0065730289 -3.7678068e-07 -2.5895533e-06 1.7933643e-06 -3.3415307e-07 -0.0065730289 0 11462200 -0.0065730308 -0.0065730308 -3.6638203e-07 -2.5337368e-06 1.755857e-06 -3.2126631e-07 -0.0065730308 0 11462300 -0.0065730326 -0.0065730326 -3.5642376e-07 -2.4793909e-06 1.7192474e-06 -3.0912783e-07 -0.0065730326 0 11462400 -0.0065730343 -0.0065730343 -3.4688373e-07 -2.4264742e-06 1.6835156e-06 -2.9769263e-07 -0.0065730343 0 11462500 -0.006573036 -0.006573036 -3.3774101e-07 -2.3749465e-06 1.6486419e-06 -2.8691844e-07 -0.006573036 0 11462600 -0.0065730376 -0.0065730376 -3.2897585e-07 -2.3247688e-06 1.6146069e-06 -2.767656e-07 -0.0065730376 0 11462700 -0.0065730392 -0.0065730392 -3.2056957e-07 -2.2759032e-06 1.5813913e-06 -2.6719679e-07 -0.0065730392 0 11462800 -0.0065730408 -0.0065730408 -3.125045e-07 -2.2283129e-06 1.5489764e-06 -2.58177e-07 -0.0065730408 0 11462900 -0.0065730423 -0.0065730423 -3.0476395e-07 -2.1819622e-06 1.5173437e-06 -2.4967333e-07 -0.0065730423 0 11463000 -0.0065730438 -0.0065730438 -2.9733213e-07 -2.1368164e-06 1.4864749e-06 -2.4165485e-07 -0.0065730438 0 11463100 -0.0065730452 -0.0065730452 -2.9019411e-07 -2.0928418e-06 1.456352e-06 -2.3409254e-07 -0.0065730452 0 11463200 -0.0065730466 -0.0065730466 -2.8333576e-07 -2.0500057e-06 1.4269575e-06 -2.2695911e-07 -0.0065730466 0 11463300 -0.0065730479 -0.0065730479 -2.767437e-07 -2.0082763e-06 1.3982741e-06 -2.2022894e-07 -0.0065730479 0 11463400 -0.0065730493 -0.0065730493 -2.7040529e-07 -1.9676228e-06 1.3702848e-06 -2.1387793e-07 -0.0065730493 0 11463500 -0.0065730506 -0.0065730506 -2.6430854e-07 -1.9280151e-06 1.342973e-06 -2.0788346e-07 -0.0065730506 0 11463600 -0.0065730518 -0.0065730518 -2.5844211e-07 -1.8894243e-06 1.3163222e-06 -2.0222427e-07 -0.0065730518 0 11463700 -0.0065730531 -0.0065730531 -2.5279524e-07 -1.8518219e-06 1.2903166e-06 -1.9688038e-07 -0.0065730531 0 11463800 -0.0065730543 -0.0065730543 -2.4735776e-07 -1.8151807e-06 1.2649404e-06 -1.91833e-07 -0.0065730543 0 11463900 -0.0065730554 -0.0065730554 -2.4212005e-07 -1.7794739e-06 1.2401782e-06 -1.8706451e-07 -0.0065730554 0 11464000 -0.0065730566 -0.0065730566 -2.3707293e-07 -1.7446755e-06 1.2160151e-06 -1.8255833e-07 -0.0065730566 0 11464100 -0.0065730577 -0.0065730577 -2.3220774e-07 -1.7107605e-06 1.1924361e-06 -1.7829885e-07 -0.0065730577 0 11464200 -0.0065730588 -0.0065730588 -2.2751628e-07 -1.6777044e-06 1.1694271e-06 -1.7427146e-07 -0.0065730588 0 11464300 -0.0065730599 -0.0065730599 -2.2299075e-07 -1.6454836e-06 1.1469737e-06 -1.7046237e-07 -0.0065730599 0 11464400 -0.006573061 -0.006573061 -2.1862374e-07 -1.6140748e-06 1.1250622e-06 -1.6685865e-07 -0.006573061 0 11464500 -0.006573062 -0.006573062 -2.1440824e-07 -1.5834557e-06 1.1036792e-06 -1.6344816e-07 -0.006573062 0 11464600 -0.006573063 -0.006573063 -2.1033758e-07 -1.5536047e-06 1.0828114e-06 -1.6021945e-07 -0.006573063 0 11464700 -0.006573064 -0.006573064 -2.0640546e-07 -1.5245005e-06 1.0624459e-06 -1.5716179e-07 -0.006573064 0 11464800 -0.006573065 -0.006573065 -2.0260585e-07 -1.4961226e-06 1.0425701e-06 -1.5426507e-07 -0.006573065 0 11464900 -0.006573066 -0.006573066 -1.9893305e-07 -1.468451e-06 1.0231717e-06 -1.5151981e-07 -0.006573066 0 11465000 -0.0065730669 -0.0065730669 -1.9538164e-07 -1.4414665e-06 1.0042387e-06 -1.4891707e-07 -0.0065730669 0 11465100 -0.0065730679 -0.0065730679 -1.9194646e-07 -1.4151501e-06 9.8575923e-07 -1.4644847e-07 -0.0065730679 0 11465200 -0.0065730688 -0.0065730688 -1.8862263e-07 -1.3894837e-06 9.6772194e-07 -1.4410614e-07 -0.0065730688 0 11465300 -0.0065730697 -0.0065730697 -1.8540547e-07 -1.3644494e-06 9.5011559e-07 -1.4188263e-07 -0.0065730697 0 11465400 -0.0065730706 -0.0065730706 -1.8229056e-07 -1.3400299e-06 9.3292924e-07 -1.39771e-07 -0.0065730706 0 11465500 -0.0065730714 -0.0065730714 -1.7927369e-07 -1.3162086e-06 9.1615221e-07 -1.3776468e-07 -0.0065730714 0 11465600 -0.0065730723 -0.0065730723 -1.7635084e-07 -1.2929691e-06 8.997741e-07 -1.3585751e-07 -0.0065730723 0 11465700 -0.0065730731 -0.0065730731 -1.7351819e-07 -1.2702956e-06 8.8378474e-07 -1.3404369e-07 -0.0065730731 0 11465800 -0.006573074 -0.006573074 -1.707721e-07 -1.2481728e-06 8.6817423e-07 -1.3231778e-07 -0.006573074 0 11465900 -0.0065730748 -0.0065730748 -1.6810912e-07 -1.2265856e-06 8.5293289e-07 -1.3067465e-07 -0.0065730748 0 11466000 -0.0065730756 -0.0065730756 -1.6552592e-07 -1.2055196e-06 8.3805131e-07 -1.2910948e-07 -0.0065730756 0 11466100 -0.0065730764 -0.0065730764 -1.6301939e-07 -1.1849607e-06 8.2352027e-07 -1.2761775e-07 -0.0065730764 0 11466200 -0.0065730772 -0.0065730772 -1.6058651e-07 -1.1648951e-06 8.0933081e-07 -1.2619518e-07 -0.0065730772 0 11466300 -0.006573078 -0.006573078 -1.5822442e-07 -1.1453097e-06 7.954742e-07 -1.2483779e-07 -0.006573078 0 11466400 -0.0065730787 -0.0065730787 -1.5593039e-07 -1.1261913e-06 7.8194191e-07 -1.2354178e-07 -0.0065730787 0 11466500 -0.0065730795 -0.0065730795 -1.5370184e-07 -1.1075275e-06 7.6872564e-07 -1.2230363e-07 -0.0065730795 0 11466600 -0.0065730802 -0.0065730802 -1.5153627e-07 -1.0893061e-06 7.5581729e-07 -1.2112001e-07 -0.0065730802 0 11466700 -0.006573081 -0.006573081 -1.494313e-07 -1.0715151e-06 7.4320898e-07 -1.1998775e-07 -0.006573081 0 11466800 -0.0065730817 -0.0065730817 -1.4738467e-07 -1.0541431e-06 7.30893e-07 -1.1890392e-07 -0.0065730817 0 11466900 -0.0065730824 -0.0065730824 -1.4539423e-07 -1.0371788e-06 7.1886188e-07 -1.1786577e-07 -0.0065730824 0 11467000 -0.0065730831 -0.0065730831 -1.434579e-07 -1.0206114e-06 7.0710832e-07 -1.1687064e-07 -0.0065730831 0 11467100 -0.0065730838 -0.0065730838 -1.4157371e-07 -1.0044302e-06 6.956252e-07 -1.1591612e-07 -0.0065730838 0 11467200 -0.0065730845 -0.0065730845 -1.3973978e-07 -9.8862503e-07 6.8440558e-07 -1.1499989e-07 -0.0065730845 0 11467300 -0.0065730852 -0.0065730852 -1.3795429e-07 -9.7318583e-07 6.7344273e-07 -1.1411977e-07 -0.0065730852 0 11467400 -0.0065730859 -0.0065730859 -1.3621552e-07 -9.581029e-07 6.6273007e-07 -1.1327372e-07 -0.0065730859 0 11467500 -0.0065730866 -0.0065730866 -1.3452181e-07 -9.4336682e-07 6.522612e-07 -1.1245981e-07 -0.0065730866 0 11467600 -0.0065730872 -0.0065730872 -1.3287158e-07 -9.2896838e-07 6.4202989e-07 -1.1167624e-07 -0.0065730872 0 11467700 -0.0065730879 -0.0065730879 -1.3126332e-07 -9.1489871e-07 6.3203004e-07 -1.109213e-07 -0.0065730879 0 11467800 -0.0065730886 -0.0065730886 -1.2969558e-07 -9.0114909e-07 6.2225576e-07 -1.1019341e-07 -0.0065730886 0 11467900 -0.0065730892 -0.0065730892 -1.2816697e-07 -8.8771114e-07 6.1270129e-07 -1.0949105e-07 -0.0065730892 0 11468000 -0.0065730898 -0.0065730898 -1.2667615e-07 -8.7457666e-07 6.03361e-07 -1.0881278e-07 -0.0065730898 0 11468100 -0.0065730905 -0.0065730905 -1.2522185e-07 -8.6173768e-07 5.9422945e-07 -1.0815731e-07 -0.0065730905 0 11468200 -0.0065730911 -0.0065730911 -1.2380284e-07 -8.4918648e-07 5.8530132e-07 -1.0752335e-07 -0.0065730911 0 11468300 -0.0065730917 -0.0065730917 -1.2241795e-07 -8.3691553e-07 5.7657142e-07 -1.0690973e-07 -0.0065730917 0 11468400 -0.0065730923 -0.0065730923 -1.2106606e-07 -8.2491754e-07 5.6803471e-07 -1.0631536e-07 -0.0065730923 0 11468500 -0.0065730929 -0.0065730929 -1.1974608e-07 -8.1318539e-07 5.596863e-07 -1.0573916e-07 -0.0065730929 0 11468600 -0.0065730935 -0.0065730935 -1.1845698e-07 -8.0171217e-07 5.5152138e-07 -1.0518016e-07 -0.0065730935 0 11468700 -0.0065730941 -0.0065730941 -1.1719776e-07 -7.9049118e-07 5.4353533e-07 -1.0463742e-07 -0.0065730941 0 11468800 -0.0065730947 -0.0065730947 -1.1596746e-07 -7.7951589e-07 5.357236e-07 -1.041101e-07 -0.0065730947 0 11468900 -0.0065730953 -0.0065730953 -1.1476517e-07 -7.6877996e-07 5.280818e-07 -1.0359736e-07 -0.0065730953 0 11469000 -0.0065730959 -0.0065730959 -1.1359001e-07 -7.5827721e-07 5.206056e-07 -1.0309843e-07 -0.0065730959 0 11469100 -0.0065730965 -0.0065730965 -1.1244111e-07 -7.4800163e-07 5.1329087e-07 -1.0261258e-07 -0.0065730965 0 11469200 -0.0065730971 -0.0065730971 -1.1131768e-07 -7.3794744e-07 5.0613351e-07 -1.0213912e-07 -0.0065730971 0 11469300 -0.0065730976 -0.0065730976 -1.1021892e-07 -7.2810891e-07 4.9912957e-07 -1.0167742e-07 -0.0065730976 0 11469400 -0.0065730982 -0.0065730982 -1.0914408e-07 -7.1848056e-07 4.9227519e-07 -1.0122686e-07 -0.0065730982 0 11469500 -0.0065730988 -0.0065730988 -1.0809243e-07 -7.0905703e-07 4.8556663e-07 -1.0078689e-07 -0.0065730988 0 11469600 -0.0065730993 -0.0065730993 -1.0706328e-07 -6.9983311e-07 4.7900023e-07 -1.0035695e-07 -0.0065730993 0 11469700 -0.0065730999 -0.0065730999 -1.0605594e-07 -6.9080371e-07 4.7257244e-07 -9.9936544e-08 -0.0065730999 0 11469800 -0.0065731004 -0.0065731004 -1.0506977e-07 -6.8196392e-07 4.6627979e-07 -9.9525187e-08 -0.0065731004 0 11469900 -0.006573101 -0.006573101 -1.0410415e-07 -6.7330894e-07 4.6011892e-07 -9.9122435e-08 -0.006573101 0 11470000 -0.0065731015 -0.0065731015 -1.0315848e-07 -6.6483412e-07 4.5408655e-07 -9.8727875e-08 -0.0065731015 0 11470100 -0.006573102 -0.006573102 -1.0223218e-07 -6.5653492e-07 4.4817948e-07 -9.8341102e-08 -0.006573102 0 11470200 -0.0065731026 -0.0065731026 -1.0132468e-07 -6.4840693e-07 4.4239462e-07 -9.796173e-08 -0.0065731026 0 11470300 -0.0065731031 -0.0065731031 -1.0043545e-07 -6.4044586e-07 4.3672892e-07 -9.7589424e-08 -0.0065731031 0 11470400 -0.0065731036 -0.0065731036 -9.9563976e-08 -6.3264755e-07 4.3117946e-07 -9.7223838e-08 -0.0065731036 0 11470500 -0.0065731041 -0.0065731041 -9.8709749e-08 -6.2500795e-07 4.2574337e-07 -9.6864668e-08 -0.0065731041 0 11470600 -0.0065731047 -0.0065731047 -9.7872278e-08 -6.1752309e-07 4.2041786e-07 -9.6511608e-08 -0.0065731047 0 11470665 -0.006573105 -0.006573105 -9.7336693e-08 -6.1273909e-07 4.1701428e-07 -9.6285268e-08 -0.006573105 0 Loop time of 43.8123 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657298893412 -0.00657310498499 -0.00657310499012 Force two-norm initial, final = 2.73421e-05 2.26578e-06 Force max component initial, final = 2.0228e-05 4.80144e-07 Final line search alpha, max atom move = 1 4.80144e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.209 | 39.209 | 39.209 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1907 | 1.1907 | 1.1907 | 0.0 | 2.72 Output | 0.040226 | 0.040226 | 0.040226 | 0.0 | 0.09 Modify | 0.031137 | 0.031137 | 0.031137 | 0.0 | 0.07 Other | | 3.341 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11470665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11470665 -0.0065746484 -0.0065746484 -0.0020511801 0.0057587172 -0.0052801012 -0.0066321562 -0.0065746484 0 11470700 -0.0065746548 -0.0065746548 -1.3195772e-05 0.00084875123 -0.00056105613 -0.00032728242 -0.0065746548 0 11470800 -0.0065746576 -0.0065746576 -4.2209933e-07 6.7663993e-08 -5.6428461e-07 -7.6967737e-07 -0.0065746576 0 11470900 -0.0065746602 -0.0065746602 -4.1025891e-07 -1.9492254e-06 1.3414645e-06 -6.2301589e-07 -0.0065746602 0 11471000 -0.0065746627 -0.0065746627 -3.972931e-07 -1.9111546e-06 1.3190532e-06 -5.997779e-07 -0.0065746627 0 11471100 -0.0065746651 -0.0065746651 -3.8493894e-07 -1.868619e-06 1.2915778e-06 -5.777757e-07 -0.0065746651 0 11471200 -0.0065746675 -0.0065746675 -3.7316796e-07 -1.8272318e-06 1.2647021e-06 -5.5697409e-07 -0.0065746675 0 11471300 -0.0065746697 -0.0065746697 -3.6194863e-07 -1.7869744e-06 1.2384315e-06 -5.3730305e-07 -0.0065746697 0 11471400 -0.0065746719 -0.0065746719 -3.5125127e-07 -1.747813e-06 1.2127556e-06 -5.1869646e-07 -0.0065746719 0 11471500 -0.0065746741 -0.0065746741 -3.4104789e-07 -1.7097151e-06 1.1876636e-06 -5.0109223e-07 -0.0065746741 0 11471600 -0.0065746761 -0.0065746761 -3.313121e-07 -1.672649e-06 1.1631447e-06 -4.8443192e-07 -0.0065746761 0 11471700 -0.0065746781 -0.0065746781 -3.2201903e-07 -1.6365844e-06 1.139188e-06 -4.6866067e-07 -0.0065746781 0 11471800 -0.0065746801 -0.0065746801 -3.1314525e-07 -1.6014917e-06 1.1157828e-06 -4.5372686e-07 -0.0065746801 0 11471900 -0.006574682 -0.006574682 -3.0466865e-07 -1.5673422e-06 1.0929182e-06 -4.39582e-07 -0.006574682 0 11472000 -0.0065746838 -0.0065746838 -2.9656836e-07 -1.5341082e-06 1.0705835e-06 -4.2618044e-07 -0.0065746838 0 11472100 -0.0065746856 -0.0065746856 -2.8882473e-07 -1.5017629e-06 1.048768e-06 -4.1347931e-07 -0.0065746856 0 11472200 -0.0065746873 -0.0065746873 -2.814192e-07 -1.4702803e-06 1.027461e-06 -4.0143828e-07 -0.0065746873 0 11472300 -0.006574689 -0.006574689 -2.7433428e-07 -1.4396353e-06 1.0066519e-06 -3.9001943e-07 -0.006574689 0 11472400 -0.0065746906 -0.0065746906 -2.6755343e-07 -1.4098035e-06 9.8633028e-07 -3.7918706e-07 -0.0065746906 0 11472500 -0.0065746922 -0.0065746922 -2.6106106e-07 -1.3807612e-06 9.6648568e-07 -3.6890762e-07 -0.0065746922 0 11472600 -0.0065746938 -0.0065746938 -2.5484245e-07 -1.3524856e-06 9.4710782e-07 -3.5914958e-07 -0.0065746938 0 11472700 -0.0065746953 -0.0065746953 -2.488837e-07 -1.3249544e-06 9.2818655e-07 -3.4988322e-07 -0.0065746953 0 11472800 -0.0065746968 -0.0065746968 -2.431717e-07 -1.2981463e-06 9.0971181e-07 -3.4108062e-07 -0.0065746968 0 11472900 -0.0065746983 -0.0065746983 -2.3769402e-07 -1.2720403e-06 8.9167369e-07 -3.3271549e-07 -0.0065746983 0 11473000 -0.0065746997 -0.0065746997 -2.3243897e-07 -1.2466162e-06 8.740624e-07 -3.2476311e-07 -0.0065746997 0 11473100 -0.0065747011 -0.0065747011 -2.2739548e-07 -1.2218545e-06 8.568683e-07 -3.1720021e-07 -0.0065747011 0 11473200 -0.0065747024 -0.0065747024 -2.2255307e-07 -1.1977362e-06 8.4008189e-07 -3.1000487e-07 -0.0065747024 0 11473300 -0.0065747038 -0.0065747038 -2.1790187e-07 -1.1742429e-06 8.2369382e-07 -3.0315649e-07 -0.0065747038 0 11473400 -0.0065747051 -0.0065747051 -2.1343254e-07 -1.1513568e-06 8.0769488e-07 -2.9663569e-07 -0.0065747051 0 11473500 -0.0065747064 -0.0065747064 -2.0913622e-07 -1.1290605e-06 7.9207605e-07 -2.9042415e-07 -0.0065747064 0 11473600 -0.0065747076 -0.0065747076 -2.0500455e-07 -1.1073374e-06 7.7682843e-07 -2.8450472e-07 -0.0065747076 0 11473700 -0.0065747088 -0.0065747088 -2.0102964e-07 -1.086171e-06 7.6194328e-07 -2.7886119e-07 -0.0065747088 0 11473800 -0.00657471 -0.00657471 -1.9720398e-07 -1.0655457e-06 7.4741204e-07 -2.7347831e-07 -0.00657471 0 11473900 -0.0065747112 -0.0065747112 -1.9352051e-07 -1.0454461e-06 7.3322629e-07 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-2.3120338e-07 -0.006574721 0 11474900 -0.006574722 -0.006574722 -1.631919e-07 -8.7030899e-07 6.0863464e-07 -2.2790136e-07 -0.006574722 0 11475000 -0.0065747229 -0.0065747229 -1.6069914e-07 -8.5510388e-07 5.9773971e-07 -2.2473325e-07 -0.0065747229 0 11475100 -0.0065747239 -0.0065747239 -1.5828767e-07 -8.402728e-07 5.8710172e-07 -2.2169194e-07 -0.0065747239 0 11475200 -0.0065747249 -0.0065747249 -1.55954e-07 -8.2580543e-07 5.7671424e-07 -2.1877082e-07 -0.0065747249 0 11475300 -0.0065747258 -0.0065747258 -1.5369477e-07 -8.1169173e-07 5.6657106e-07 -2.1596363e-07 -0.0065747258 0 11475400 -0.0065747267 -0.0065747267 -1.5150677e-07 -7.9792195e-07 5.5666606e-07 -2.1326442e-07 -0.0065747267 0 11475500 -0.0065747277 -0.0065747277 -1.4938699e-07 -7.8448662e-07 5.469933e-07 -2.1066766e-07 -0.0065747277 0 11475600 -0.0065747286 -0.0065747286 -1.4733256e-07 -7.7137656e-07 5.3754696e-07 -2.0816808e-07 -0.0065747286 0 11475700 -0.0065747295 -0.0065747295 -1.4534072e-07 -7.5858285e-07 5.2832137e-07 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-4.052752e-07 2.7179069e-07 -1.4736545e-07 -0.0065747619 0 11480300 -0.0065747625 -0.0065747625 -9.2953153e-08 -4.0069518e-07 2.6846333e-07 -1.466276e-07 -0.0065747625 0 11480400 -0.0065747631 -0.0065747631 -9.2301674e-08 -3.9620624e-07 2.6520288e-07 -1.4590166e-07 -0.0065747631 0 11480500 -0.0065747637 -0.0065747637 -9.1661899e-08 -3.9180612e-07 2.6200771e-07 -1.4518729e-07 -0.0065747637 0 11480600 -0.0065747643 -0.0065747643 -9.1033491e-08 -3.8749263e-07 2.5887623e-07 -1.4448408e-07 -0.0065747643 0 11480665 -0.0065747646 -0.0065747646 -9.0630976e-08 -3.8473431e-07 2.568742e-07 -1.4403282e-07 -0.0065747646 0 Loop time of 43.8803 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006574648395 -0.00657476462604 -0.0065747646319 Force two-norm initial, final = 2.75495e-05 2.42086e-06 Force max component initial, final = 1.74974e-05 4.99224e-07 Final line search alpha, max atom move = 1 4.99224e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2279 | 1.2279 | 1.2279 | 0.0 | 2.80 Output | 0.040249 | 0.040249 | 0.040249 | 0.0 | 0.09 Modify | 0.010881 | 0.010881 | 0.010881 | 0.0 | 0.02 Other | | 3.148 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11480665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11480665 -0.0065757458 -0.0065757458 -0.0012794477 0.0061340659 -0.0056924277 -0.0042799812 -0.0065757458 0 11480700 -0.0065757514 -0.0065757514 -8.2211562e-06 0.00085401911 -0.00066142125 -0.00021726133 -0.0065757514 0 11480800 -0.0065757531 -0.0065757531 -2.2850924e-07 1.6516148e-06 -1.7916548e-06 -5.4548767e-07 -0.0065757531 0 11480900 -0.0065757547 -0.0065757547 -2.2393888e-07 -5.1712357e-07 2.8007975e-07 -4.347728e-07 -0.0065757547 0 11481000 -0.0065757563 -0.0065757563 -2.1817365e-07 -5.1182008e-07 2.8032474e-07 -4.2302561e-07 -0.0065757563 0 11481100 -0.0065757578 -0.0065757578 -2.1267571e-07 -5.0084684e-07 2.7472095e-07 -4.1190124e-07 -0.0065757578 0 11481200 -0.0065757593 -0.0065757593 -2.0743431e-07 -4.90177e-07 2.6921019e-07 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-2.5172624e-07 1.3309874e-07 -2.2157027e-07 -0.0065757975 0 11484900 -0.0065757983 -0.0065757983 -1.1217258e-07 -2.4781822e-07 1.3069111e-07 -2.1939063e-07 -0.0065757983 0 11485000 -0.0065757991 -0.0065757991 -1.109828e-07 -2.4400639e-07 1.2833897e-07 -2.1728098e-07 -0.0065757991 0 11485100 -0.0065757999 -0.0065757999 -1.0982831e-07 -2.4028796e-07 1.2604101e-07 -2.1523797e-07 -0.0065757999 0 11485200 -0.0065758007 -0.0065758007 -1.0870757e-07 -2.3666024e-07 1.2379595e-07 -2.1325841e-07 -0.0065758007 0 11485300 -0.0065758015 -0.0065758015 -1.0761915e-07 -2.3312062e-07 1.2160253e-07 -2.1133935e-07 -0.0065758015 0 11485400 -0.0065758023 -0.0065758023 -1.0656167e-07 -2.2966658e-07 1.1945954e-07 -2.0947795e-07 -0.0065758023 0 11485500 -0.006575803 -0.006575803 -1.0553381e-07 -2.2629566e-07 1.1736578e-07 -2.0767154e-07 -0.006575803 0 11485600 -0.0065758038 -0.0065758038 -1.0453435e-07 -2.2300552e-07 1.1532005e-07 -2.0591759e-07 -0.0065758038 0 11485700 -0.0065758045 -0.0065758045 -1.035621e-07 -2.1979382e-07 1.1332122e-07 -2.042137e-07 -0.0065758045 0 11485800 -0.0065758053 -0.0065758053 -1.0261595e-07 -2.1665839e-07 1.1136814e-07 -2.0255762e-07 -0.0065758053 0 11485900 -0.006575806 -0.006575806 -1.0169484e-07 -2.1359704e-07 1.0945972e-07 -2.009472e-07 -0.006575806 0 11486000 -0.0065758068 -0.0065758068 -1.0079774e-07 -2.1060771e-07 1.0759487e-07 -1.9938039e-07 -0.0065758068 0 11486100 -0.0065758075 -0.0065758075 -9.992372e-08 -2.0768837e-07 1.0577253e-07 -1.9785532e-07 -0.0065758075 0 11486200 -0.0065758082 -0.0065758082 -9.9071843e-08 -2.0483706e-07 1.0399166e-07 -1.9637012e-07 -0.0065758082 0 11486300 -0.0065758089 -0.0065758089 -9.8241235e-08 -2.0205189e-07 1.0225125e-07 -1.9492307e-07 -0.0065758089 0 11486400 -0.0065758096 -0.0065758096 -9.7431094e-08 -1.9933103e-07 1.0055031e-07 -1.9351256e-07 -0.0065758096 0 11486500 -0.0065758103 -0.0065758103 -9.6640604e-08 -1.9667267e-07 9.8887879e-08 -1.9213702e-07 -0.0065758103 0 11486600 -0.006575811 -0.006575811 -9.586903e-08 -1.940751e-07 9.7263008e-08 -1.90795e-07 -0.006575811 0 11486700 -0.0065758117 -0.0065758117 -9.5115653e-08 -1.9153665e-07 9.567477e-08 -1.8948508e-07 -0.0065758117 0 11486800 -0.0065758124 -0.0065758124 -9.4379797e-08 -1.8905569e-07 9.4122256e-08 -1.8820595e-07 -0.0065758124 0 11486900 -0.0065758131 -0.0065758131 -9.3660803e-08 -1.8663066e-07 9.2604596e-08 -1.8695635e-07 -0.0065758131 0 11487000 -0.0065758138 -0.0065758138 -9.2958061e-08 -1.8426001e-07 9.1120923e-08 -1.857351e-07 -0.0065758138 0 11487100 -0.0065758144 -0.0065758144 -9.2270972e-08 -1.8194227e-07 8.9670401e-08 -1.8454105e-07 -0.0065758144 0 11487200 -0.0065758151 -0.0065758151 -9.1598982e-08 -1.79676e-07 8.8252198e-08 -1.8337314e-07 -0.0065758151 0 11487300 -0.0065758158 -0.0065758158 -9.0941545e-08 -1.7745983e-07 8.6865534e-08 -1.8223034e-07 -0.0065758158 0 11487400 -0.0065758164 -0.0065758164 -9.029815e-08 -1.7529238e-07 8.5509614e-08 -1.8111168e-07 -0.0065758164 0 11487500 -0.0065758171 -0.0065758171 -8.9668304e-08 -1.7317235e-07 8.4183677e-08 -1.8001624e-07 -0.0065758171 0 11487600 -0.0065758177 -0.0065758177 -8.9051547e-08 -1.7109848e-07 8.2886984e-08 -1.7894315e-07 -0.0065758177 0 11487700 -0.0065758184 -0.0065758184 -8.8447427e-08 -1.6906952e-07 8.1618796e-08 -1.7789155e-07 -0.0065758184 0 11487800 -0.006575819 -0.006575819 -8.785551e-08 -1.6708428e-07 8.0378423e-08 -1.7686067e-07 -0.006575819 0 11487900 -0.0065758196 -0.0065758196 -8.7275401e-08 -1.651416e-07 7.9165165e-08 -1.7584977e-07 -0.0065758196 0 11488000 -0.0065758203 -0.0065758203 -8.6706692e-08 -1.6324034e-07 7.7978341e-08 -1.7485808e-07 -0.0065758203 0 11488100 -0.0065758209 -0.0065758209 -8.614901e-08 -1.6137942e-07 7.6817326e-08 -1.7388493e-07 -0.0065758209 0 11488200 -0.0065758215 -0.0065758215 -8.5602017e-08 -1.5955778e-07 7.5681446e-08 -1.7292971e-07 -0.0065758215 0 11488300 -0.0065758222 -0.0065758222 -8.5065352e-08 -1.5777438e-07 7.4570091e-08 -1.7199177e-07 -0.0065758222 0 11488400 -0.0065758228 -0.0065758228 -8.4538691e-08 -1.5602823e-07 7.3482644e-08 -1.7107049e-07 -0.0065758228 0 11488500 -0.0065758234 -0.0065758234 -8.4021708e-08 -1.5431833e-07 7.2418542e-08 -1.7016534e-07 -0.0065758234 0 11488600 -0.006575824 -0.006575824 -8.3514125e-08 -1.5264378e-07 7.1377164e-08 -1.6927576e-07 -0.006575824 0 11488700 -0.0065758246 -0.0065758246 -8.301563e-08 -1.5100362e-07 7.0357982e-08 -1.6840125e-07 -0.0065758246 0 11488800 -0.0065758252 -0.0065758252 -8.2525958e-08 -1.49397e-07 6.936043e-08 -1.6754131e-07 -0.0065758252 0 11488900 -0.0065758258 -0.0065758258 -8.2044837e-08 -1.4782303e-07 6.838398e-08 -1.6669547e-07 -0.0065758258 0 11489000 -0.0065758264 -0.0065758264 -8.1572015e-08 -1.4628087e-07 6.7428104e-08 -1.6586327e-07 -0.0065758264 0 11489100 -0.006575827 -0.006575827 -8.1107245e-08 -1.4476973e-07 6.6492298e-08 -1.650443e-07 -0.006575827 0 11489200 -0.0065758276 -0.0065758276 -8.0650292e-08 -1.4328879e-07 6.5576068e-08 -1.6423815e-07 -0.0065758276 0 11489300 -0.0065758282 -0.0065758282 -8.020093e-08 -1.418373e-07 6.467893e-08 -1.6344442e-07 -0.0065758282 0 11489400 -0.0065758288 -0.0065758288 -7.9758941e-08 -1.404145e-07 6.3800418e-08 -1.6266274e-07 -0.0065758288 0 11489500 -0.0065758294 -0.0065758294 -7.9324117e-08 -1.3901968e-07 6.2940069e-08 -1.6189274e-07 -0.0065758294 0 11489600 -0.00657583 -0.00657583 -7.8896259e-08 -1.3765213e-07 6.209744e-08 -1.6113409e-07 -0.00657583 0 11489700 -0.0065758305 -0.0065758305 -7.8475164e-08 -1.3631114e-07 6.1272104e-08 -1.6038645e-07 -0.0065758305 0 11489800 -0.0065758311 -0.0065758311 -7.8060651e-08 -1.3499608e-07 6.0463629e-08 -1.596495e-07 -0.0065758311 0 11489900 -0.0065758317 -0.0065758317 -7.7652555e-08 -1.3370629e-07 5.9671596e-08 -1.5892297e-07 -0.0065758317 0 11490000 -0.0065758323 -0.0065758323 -7.7250679e-08 -1.3244113e-07 5.8895622e-08 -1.5820653e-07 -0.0065758323 0 11490100 -0.0065758328 -0.0065758328 -7.6854875e-08 -1.3120001e-07 5.8135303e-08 -1.5749992e-07 -0.0065758328 0 11490200 -0.0065758334 -0.0065758334 -7.6464979e-08 -1.2998232e-07 5.7390261e-08 -1.5680288e-07 -0.0065758334 0 11490300 -0.0065758339 -0.0065758339 -7.6080832e-08 -1.2878748e-07 5.6660122e-08 -1.5611514e-07 -0.0065758339 0 11490400 -0.0065758345 -0.0065758345 -7.5702288e-08 -1.2761495e-07 5.5944544e-08 -1.5543646e-07 -0.0065758345 0 11490500 -0.0065758351 -0.0065758351 -7.5329211e-08 -1.2646417e-07 5.5243146e-08 -1.5476661e-07 -0.0065758351 0 11490600 -0.0065758356 -0.0065758356 -7.4961443e-08 -1.2533459e-07 5.4555602e-08 -1.5410534e-07 -0.0065758356 0 11490665 -0.006575836 -0.006575836 -7.4725195e-08 -1.2461151e-07 5.4115966e-08 -1.5368004e-07 -0.006575836 0 Loop time of 43.7265 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657574583351 -0.00657583597052 -0.00657583597603 Force two-norm initial, final = 2.51346e-05 2.34707e-06 Force max component initial, final = 1.61811e-05 4.486e-07 Final line search alpha, max atom move = 1 4.486e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.346 | 39.346 | 39.346 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83185 | 0.83185 | 0.83185 | 0.0 | 1.90 Output | 0.0034966 | 0.0034966 | 0.0034966 | 0.0 | 0.01 Modify | 0.051598 | 0.051598 | 0.051598 | 0.0 | 0.12 Other | | 3.494 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11490665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11490665 -0.0065759388 -0.0065759388 -0.00012917092 0.0058488197 -0.0058199211 -0.00041641134 -0.0065759388 0 11490700 -0.0065759431 -0.0065759431 -9.395717e-07 0.00075686912 -0.00073435422 -2.5333613e-05 -0.0065759431 0 11490800 -0.0065759438 -0.0065759438 -7.8949179e-08 2.1752687e-06 -2.2101513e-06 -2.0196496e-07 -0.0065759438 0 11490900 -0.0065759444 -0.0065759444 -7.9429606e-08 8.6267043e-08 -1.6063498e-07 -1.6392088e-07 -0.0065759444 0 11491000 -0.006575945 -0.006575945 -7.8936488e-08 7.9133523e-08 -1.5298424e-07 -1.6295875e-07 -0.006575945 0 11491100 -0.0065759455 -0.0065759455 -7.8451471e-08 7.781171e-08 -1.5106235e-07 -1.6210378e-07 -0.0065759455 0 11491200 -0.0065759461 -0.0065759461 -7.797686e-08 7.6536778e-08 -1.4920049e-07 -1.6126686e-07 -0.0065759461 0 11491300 -0.0065759467 -0.0065759467 -7.7512272e-08 7.5291886e-08 -1.4738168e-07 -1.6044702e-07 -0.0065759467 0 11491400 -0.0065759473 -0.0065759473 -7.7057326e-08 7.407619e-08 -1.4560466e-07 -1.5964351e-07 -0.0065759473 0 11491500 -0.0065759478 -0.0065759478 -7.6611673e-08 7.2888933e-08 -1.4386825e-07 -1.588557e-07 -0.0065759478 0 11491600 -0.0065759484 -0.0065759484 -7.6174953e-08 7.1729369e-08 -1.421713e-07 -1.5808292e-07 -0.0065759484 0 11491700 -0.006575949 -0.006575949 -7.5746848e-08 7.0596761e-08 -1.4051272e-07 -1.5732458e-07 -0.006575949 0 11491800 -0.0065759495 -0.0065759495 -7.5327046e-08 6.9490408e-08 -1.3889145e-07 -1.565801e-07 -0.0065759495 0 11491900 -0.0065759501 -0.0065759501 -7.4915255e-08 6.8409613e-08 -1.3730644e-07 -1.5584894e-07 -0.0065759501 0 11492000 -0.0065759506 -0.0065759506 -7.4511185e-08 6.7353706e-08 -1.3575668e-07 -1.5513058e-07 -0.0065759506 0 11492100 -0.0065759512 -0.0065759512 -7.4114571e-08 6.6322036e-08 -1.3424121e-07 -1.5442454e-07 -0.0065759512 0 11492200 -0.0065759517 -0.0065759517 -7.3725157e-08 6.5313959e-08 -1.3275908e-07 -1.5373035e-07 -0.0065759517 0 11492300 -0.0065759523 -0.0065759523 -7.3342694e-08 6.4328869e-08 -1.3130936e-07 -1.5304759e-07 -0.0065759523 0 11492400 -0.0065759528 -0.0065759528 -7.2966958e-08 6.3366143e-08 -1.2989119e-07 -1.5237583e-07 -0.0065759528 0 11492500 -0.0065759534 -0.0065759534 -7.259772e-08 6.2425214e-08 -1.2850369e-07 -1.5171468e-07 -0.0065759534 0 11492600 -0.0065759539 -0.0065759539 -7.2234772e-08 6.1505488e-08 -1.2714604e-07 -1.5106376e-07 -0.0065759539 0 11492700 -0.0065759544 -0.0065759544 -7.1877904e-08 6.0606435e-08 -1.2581742e-07 -1.5042273e-07 -0.0065759544 0 11492800 -0.006575955 -0.006575955 -7.1526924e-08 5.9727498e-08 -1.2451704e-07 -1.4979123e-07 -0.006575955 0 11492900 -0.0065759555 -0.0065759555 -7.1181647e-08 5.8868158e-08 -1.2324415e-07 -1.4916895e-07 -0.0065759555 0 11493000 -0.006575956 -0.006575956 -7.0841898e-08 5.8027897e-08 -1.21998e-07 -1.4855559e-07 -0.006575956 0 11493100 -0.0065759566 -0.0065759566 -7.0507505e-08 5.7206226e-08 -1.2077789e-07 -1.4795085e-07 -0.0065759566 0 11493200 -0.0065759571 -0.0065759571 -7.0178304e-08 5.6402654e-08 -1.195831e-07 -1.4735447e-07 -0.0065759571 0 11493300 -0.0065759576 -0.0065759576 -6.9854139e-08 5.5616709e-08 -1.1841298e-07 -1.4676615e-07 -0.0065759576 0 11493400 -0.0065759581 -0.0065759581 -6.9534871e-08 5.4847933e-08 -1.1726687e-07 -1.4618568e-07 -0.0065759581 0 11493500 -0.0065759586 -0.0065759586 -6.9220348e-08 5.4095882e-08 -1.1614412e-07 -1.456128e-07 -0.0065759586 0 11493600 -0.0065759592 -0.0065759592 -6.8910429e-08 5.3360124e-08 -1.1504413e-07 -1.4504728e-07 -0.0065759592 0 11493700 -0.0065759597 -0.0065759597 -6.8605003e-08 5.2640232e-08 -1.139663e-07 -1.4448894e-07 -0.0065759597 0 11493800 -0.0065759602 -0.0065759602 -6.8303913e-08 5.1935808e-08 -1.1291003e-07 -1.4393752e-07 -0.0065759602 0 11493900 -0.0065759607 -0.0065759607 -6.8007067e-08 5.124644e-08 -1.1187479e-07 -1.4339285e-07 -0.0065759607 0 11494000 -0.0065759612 -0.0065759612 -6.771433e-08 5.0571749e-08 -1.1086001e-07 -1.4285473e-07 -0.0065759612 0 11494100 -0.0065759617 -0.0065759617 -6.7425604e-08 4.9911343e-08 -1.0986517e-07 -1.4232298e-07 -0.0065759617 0 11494200 -0.0065759622 -0.0065759622 -6.7140767e-08 4.926487e-08 -1.0888973e-07 -1.4179745e-07 -0.0065759622 0 11494300 -0.0065759627 -0.0065759627 -6.6859739e-08 4.8631956e-08 -1.0793322e-07 -1.4127795e-07 -0.0065759627 0 11494400 -0.0065759632 -0.0065759632 -6.6582388e-08 4.8012295e-08 -1.0699514e-07 -1.4076432e-07 -0.0065759632 0 11494500 -0.0065759637 -0.0065759637 -6.6308653e-08 4.7405494e-08 -1.0607502e-07 -1.4025643e-07 -0.0065759637 0 11494600 -0.0065759642 -0.0065759642 -6.603842e-08 4.6811263e-08 -1.0517241e-07 -1.3975412e-07 -0.0065759642 0 11494700 -0.0065759647 -0.0065759647 -6.5771607e-08 4.6229267e-08 -1.0428684e-07 -1.3925725e-07 -0.0065759647 0 11494800 -0.0065759652 -0.0065759652 -6.5508134e-08 4.5659191e-08 -1.0341791e-07 -1.3876568e-07 -0.0065759652 0 11494900 -0.0065759657 -0.0065759657 -6.5247923e-08 4.5100743e-08 -1.0256518e-07 -1.3827933e-07 -0.0065759657 0 11495000 -0.0065759662 -0.0065759662 -6.4990875e-08 4.4553636e-08 -1.0172825e-07 -1.3779801e-07 -0.0065759662 0 11495100 -0.0065759666 -0.0065759666 -6.4736936e-08 4.4017568e-08 -1.0090673e-07 -1.3732165e-07 -0.0065759666 0 11495200 -0.0065759671 -0.0065759671 -6.4486014e-08 4.3492272e-08 -1.0010021e-07 -1.3685011e-07 -0.0065759671 0 11495300 -0.0065759676 -0.0065759676 -6.4238058e-08 4.2977471e-08 -9.9308335e-08 -1.3638331e-07 -0.0065759676 0 11495400 -0.0065759681 -0.0065759681 -6.3992983e-08 4.2472903e-08 -9.853075e-08 -1.359211e-07 -0.0065759681 0 11495500 -0.0065759686 -0.0065759686 -6.3750732e-08 4.1978316e-08 -9.7767086e-08 -1.3546343e-07 -0.0065759686 0 11495600 -0.0065759691 -0.0065759691 -6.3511242e-08 4.1493453e-08 -9.7017007e-08 -1.3501017e-07 -0.0065759691 0 11495700 -0.0065759695 -0.0065759695 -6.3274439e-08 4.1018092e-08 -9.6280174e-08 -1.3456124e-07 -0.0065759695 0 11495800 -0.00657597 -0.00657597 -6.3040284e-08 4.0551972e-08 -9.5556275e-08 -1.3411655e-07 -0.00657597 0 11495900 -0.0065759705 -0.0065759705 -6.2808705e-08 4.0094881e-08 -9.4844985e-08 -1.3367601e-07 -0.0065759705 0 11496000 -0.0065759709 -0.0065759709 -6.2579652e-08 3.9646594e-08 -9.4146005e-08 -1.3323955e-07 -0.0065759709 0 11496100 -0.0065759714 -0.0065759714 -6.2353075e-08 3.9206879e-08 -9.3459039e-08 -1.3280706e-07 -0.0065759714 0 11496200 -0.0065759719 -0.0065759719 -6.2128904e-08 3.877555e-08 -9.2783779e-08 -1.3237848e-07 -0.0065759719 0 11496300 -0.0065759723 -0.0065759723 -6.1907112e-08 3.8352386e-08 -9.2119966e-08 -1.3195376e-07 -0.0065759723 0 11496400 -0.0065759728 -0.0065759728 -6.1687636e-08 3.79372e-08 -9.1467325e-08 -1.3153278e-07 -0.0065759728 0 11496500 -0.0065759733 -0.0065759733 -6.1470432e-08 3.7529786e-08 -9.0825575e-08 -1.3111551e-07 -0.0065759733 0 11496600 -0.0065759737 -0.0065759737 -6.1255463e-08 3.7129952e-08 -9.0194483e-08 -1.3070186e-07 -0.0065759737 0 11496700 -0.0065759742 -0.0065759742 -6.1042665e-08 3.6737531e-08 -8.9573766e-08 -1.3029176e-07 -0.0065759742 0 11496800 -0.0065759747 -0.0065759747 -6.0832017e-08 3.6352328e-08 -8.8963209e-08 -1.2988517e-07 -0.0065759747 0 11496900 -0.0065759751 -0.0065759751 -6.0623458e-08 3.597418e-08 -8.8362548e-08 -1.2948201e-07 -0.0065759751 0 11497000 -0.0065759756 -0.0065759756 -6.0416959e-08 3.5602919e-08 -8.7771577e-08 -1.2908222e-07 -0.0065759756 0 11497100 -0.006575976 -0.006575976 -6.0212476e-08 3.5238375e-08 -8.7190054e-08 -1.2868575e-07 -0.006575976 0 11497200 -0.0065759765 -0.0065759765 -6.0009969e-08 3.4880395e-08 -8.661776e-08 -1.2829254e-07 -0.0065759765 0 11497300 -0.0065759769 -0.0065759769 -5.9809413e-08 3.4528807e-08 -8.6054503e-08 -1.2790254e-07 -0.0065759769 0 11497400 -0.0065759774 -0.0065759774 -5.9610762e-08 3.4183476e-08 -8.5500061e-08 -1.275157e-07 -0.0065759774 0 11497500 -0.0065759778 -0.0065759778 -5.9413982e-08 3.3844246e-08 -8.4954223e-08 -1.2713197e-07 -0.0065759778 0 11497600 -0.0065759783 -0.0065759783 -5.9219039e-08 3.3510983e-08 -8.4416807e-08 -1.2675129e-07 -0.0065759783 0 11497700 -0.0065759787 -0.0065759787 -5.9025899e-08 3.3183536e-08 -8.3887634e-08 -1.263736e-07 -0.0065759787 0 11497800 -0.0065759791 -0.0065759791 -5.8834539e-08 3.2861768e-08 -8.3366498e-08 -1.2599889e-07 -0.0065759791 0 11497900 -0.0065759796 -0.0065759796 -5.8644916e-08 3.2545556e-08 -8.2853222e-08 -1.2562708e-07 -0.0065759796 0 11498000 -0.00657598 -0.00657598 -5.8457003e-08 3.2234764e-08 -8.2347629e-08 -1.2525814e-07 -0.00657598 0 11498100 -0.0065759805 -0.0065759805 -5.827077e-08 3.1929286e-08 -8.1849562e-08 -1.2489203e-07 -0.0065759805 0 11498200 -0.0065759809 -0.0065759809 -5.8086195e-08 3.1628967e-08 -8.1358839e-08 -1.2452871e-07 -0.0065759809 0 11498300 -0.0065759813 -0.0065759813 -5.7903243e-08 3.1333702e-08 -8.0875307e-08 -1.2416813e-07 -0.0065759813 0 11498400 -0.0065759818 -0.0065759818 -5.7721888e-08 3.1043391e-08 -8.0398808e-08 -1.2381025e-07 -0.0065759818 0 11498500 -0.0065759822 -0.0065759822 -5.754209e-08 3.0757918e-08 -7.9929172e-08 -1.2345502e-07 -0.0065759822 0 11498600 -0.0065759826 -0.0065759826 -5.7363856e-08 3.0477144e-08 -7.9466278e-08 -1.2310243e-07 -0.0065759826 0 11498700 -0.0065759831 -0.0065759831 -5.7187133e-08 3.0200994e-08 -7.9009959e-08 -1.2275244e-07 -0.0065759831 0 11498800 -0.0065759835 -0.0065759835 -5.7011908e-08 2.992935e-08 -7.8560086e-08 -1.2240499e-07 -0.0065759835 0 11498900 -0.0065759839 -0.0065759839 -5.6838145e-08 2.9662119e-08 -7.8116507e-08 -1.2206005e-07 -0.0065759839 0 11499000 -0.0065759844 -0.0065759844 -5.6665845e-08 2.9399176e-08 -7.7679112e-08 -1.217176e-07 -0.0065759844 0 11499100 -0.0065759848 -0.0065759848 -5.6494948e-08 2.9140483e-08 -7.7247734e-08 -1.2137759e-07 -0.0065759848 0 11499200 -0.0065759852 -0.0065759852 -5.6325468e-08 2.8885889e-08 -7.6822275e-08 -1.2104002e-07 -0.0065759852 0 11499300 -0.0065759856 -0.0065759856 -5.6157364e-08 2.8635326e-08 -7.6402603e-08 -1.2070481e-07 -0.0065759856 0 11499400 -0.0065759861 -0.0065759861 -5.5990619e-08 2.8388704e-08 -7.5988596e-08 -1.2037197e-07 -0.0065759861 0 11499500 -0.0065759865 -0.0065759865 -5.5825207e-08 2.8145935e-08 -7.5580124e-08 -1.2004143e-07 -0.0065759865 0 11499600 -0.0065759869 -0.0065759869 -5.5661119e-08 2.7906936e-08 -7.5177094e-08 -1.197132e-07 -0.0065759869 0 11499700 -0.0065759873 -0.0065759873 -5.5498325e-08 2.767163e-08 -7.4779378e-08 -1.1938723e-07 -0.0065759873 0 11499800 -0.0065759877 -0.0065759877 -5.5336809e-08 2.7439931e-08 -7.4386874e-08 -1.1906348e-07 -0.0065759877 0 11499900 -0.0065759882 -0.0065759882 -5.5176556e-08 2.7211755e-08 -7.3999472e-08 -1.1874195e-07 -0.0065759882 0 11500000 -0.0065759886 -0.0065759886 -5.5017547e-08 2.6987037e-08 -7.3617078e-08 -1.184226e-07 -0.0065759886 0 11500100 -0.006575989 -0.006575989 -5.485975e-08 2.6765703e-08 -7.3239565e-08 -1.1810539e-07 -0.006575989 0 11500200 -0.0065759894 -0.0065759894 -5.4703176e-08 2.6547666e-08 -7.2866875e-08 -1.1779032e-07 -0.0065759894 0 11500300 -0.0065759898 -0.0065759898 -5.4547773e-08 2.6332882e-08 -7.249887e-08 -1.1747733e-07 -0.0065759898 0 11500400 -0.0065759902 -0.0065759902 -5.4393552e-08 2.6121257e-08 -7.2135489e-08 -1.1716643e-07 -0.0065759902 0 11500500 -0.0065759906 -0.0065759906 -5.4240478e-08 2.5912741e-08 -7.1776616e-08 -1.1685756e-07 -0.0065759906 0 11500600 -0.0065759911 -0.0065759911 -5.4088546e-08 2.570727e-08 -7.142218e-08 -1.1655073e-07 -0.0065759911 0 11500665 -0.0065759913 -0.0065759913 -5.399039e-08 2.55753e-08 -7.1194123e-08 -1.1635235e-07 -0.0065759913 0 Loop time of 43.4048 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657593883403 -0.00657599131259 -0.00657599131667 Force two-norm initial, final = 2.1927e-05 2.01924e-06 Force max component initial, final = 1.54274e-05 3.52926e-07 Final line search alpha, max atom move = 1 3.52926e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.849 | 38.849 | 38.849 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1126 | 1.1126 | 1.1126 | 0.0 | 2.56 Output | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.01 Modify | 0.031383 | 0.031383 | 0.031383 | 0.0 | 0.07 Other | | 3.409 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11500665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11500665 -0.0065748488 -0.0065748488 0.0014758661 0.0053469251 -0.0058140235 0.0048946969 -0.0065748488 0 11500700 -0.0065748539 -0.0065748539 9.1313845e-06 0.00059797986 -0.00080951311 0.0002389274 -0.0065748539 0 11500800 -0.006574855 -0.006574855 -8.2771617e-08 1.0431383e-06 -9.6543526e-07 -3.2601784e-07 -0.006574855 0 11500900 -0.0065748559 -0.0065748559 -7.9464054e-08 -8.1172584e-07 9.4803974e-07 -3.7470607e-07 -0.0065748559 0 11501000 -0.0065748569 -0.0065748569 -7.5850219e-08 -7.9160064e-07 9.2431291e-07 -3.6026293e-07 -0.0065748569 0 11501100 -0.0065748578 -0.0065748578 -7.2486802e-08 -7.6705097e-07 8.962983e-07 -3.4670773e-07 -0.0065748578 0 11501200 -0.0065748586 -0.0065748586 -6.935827e-08 -7.4330686e-07 8.691156e-07 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-3.2532651e-07 3.7600045e-07 -1.5356447e-07 -0.0065748738 0 11504000 -0.0065748742 -0.0065748742 -3.3934588e-08 -3.1571046e-07 3.6433318e-07 -1.5042649e-07 -0.0065748742 0 11504100 -0.0065748746 -0.0065748746 -3.3601829e-08 -3.0638633e-07 3.5300678e-07 -1.4742593e-07 -0.0065748746 0 11504200 -0.0065748749 -0.0065748749 -3.3296429e-08 -2.9734445e-07 3.4201083e-07 -1.4455566e-07 -0.0065748749 0 11504300 -0.0065748753 -0.0065748753 -3.3016434e-08 -2.8857552e-07 3.3133518e-07 -1.4180895e-07 -0.0065748753 0 11504400 -0.0065748757 -0.0065748757 -3.2759971e-08 -2.8007054e-07 3.2097003e-07 -1.3917941e-07 -0.0065748757 0 11504500 -0.006574876 -0.006574876 -3.2525342e-08 -2.7182085e-07 3.1090591e-07 -1.3666109e-07 -0.006574876 0 11504600 -0.0065748764 -0.0065748764 -3.2310952e-08 -2.6381813e-07 3.011336e-07 -1.3424833e-07 -0.0065748764 0 11504700 -0.0065748767 -0.0065748767 -3.2115285e-08 -2.5605429e-07 2.9164421e-07 -1.3193578e-07 -0.0065748767 0 11504800 -0.0065748771 -0.0065748771 -3.1936964e-08 -2.4852158e-07 2.824291e-07 -1.2971841e-07 -0.0065748771 0 11504900 -0.0065748774 -0.0065748774 -3.1774687e-08 -2.4121252e-07 2.7347993e-07 -1.2759148e-07 -0.0065748774 0 11505000 -0.0065748778 -0.0065748778 -3.1627247e-08 -2.3411986e-07 2.647886e-07 -1.2555048e-07 -0.0065748778 0 11505100 -0.0065748781 -0.0065748781 -3.1493518e-08 -2.2723664e-07 2.5634727e-07 -1.2359119e-07 -0.0065748781 0 11505200 -0.0065748784 -0.0065748784 -3.1372457e-08 -2.2055612e-07 2.4814835e-07 -1.217096e-07 -0.0065748784 0 11505300 -0.0065748788 -0.0065748788 -3.1263075e-08 -2.140718e-07 2.4018448e-07 -1.1990191e-07 -0.0065748788 0 11505400 -0.0065748791 -0.0065748791 -3.1164478e-08 -2.0777743e-07 2.3244857e-07 -1.1816458e-07 -0.0065748791 0 11505500 -0.0065748794 -0.0065748794 -3.1075809e-08 -2.0166693e-07 2.2493369e-07 -1.1649419e-07 -0.0065748794 0 11505600 -0.0065748797 -0.0065748797 -3.0996299e-08 -1.9573448e-07 2.1763315e-07 -1.1488756e-07 -0.0065748797 0 11505700 -0.00657488 -0.00657488 -3.0925193e-08 -1.8997441e-07 2.105405e-07 -1.1334166e-07 -0.00657488 0 11505800 -0.0065748803 -0.0065748803 -3.0861832e-08 -1.8438131e-07 2.0364945e-07 -1.1185363e-07 -0.0065748803 0 11505900 -0.0065748807 -0.0065748807 -3.0805552e-08 -1.7894987e-07 1.9695395e-07 -1.1042074e-07 -0.0065748807 0 11506000 -0.006574881 -0.006574881 -3.0755789e-08 -1.7367503e-07 1.9044811e-07 -1.0904045e-07 -0.006574881 0 11506100 -0.0065748813 -0.0065748813 -3.0711983e-08 -1.6855187e-07 1.8412622e-07 -1.0771031e-07 -0.0065748813 0 11506200 -0.0065748816 -0.0065748816 -3.0673633e-08 -1.6357565e-07 1.7798276e-07 -1.0642801e-07 -0.0065748816 0 11506300 -0.0065748819 -0.0065748819 -3.0640266e-08 -1.5874179e-07 1.7201239e-07 -1.051914e-07 -0.0065748819 0 11506400 -0.0065748822 -0.0065748822 -3.0611425e-08 -1.5404584e-07 1.6620994e-07 -1.0399837e-07 -0.0065748822 0 11506500 -0.0065748825 -0.0065748825 -3.0586727e-08 -1.4948353e-07 1.6057035e-07 -1.0284701e-07 -0.0065748825 0 11506600 -0.0065748827 -0.0065748827 -3.0565779e-08 -1.4505074e-07 1.550888e-07 -1.017354e-07 -0.0065748827 0 11506700 -0.006574883 -0.006574883 -3.0548223e-08 -1.4074342e-07 1.4976056e-07 -1.0066181e-07 -0.006574883 0 11506800 -0.0065748833 -0.0065748833 -3.0533752e-08 -1.3655776e-07 1.4458107e-07 -9.9624571e-08 -0.0065748833 0 11506900 -0.0065748836 -0.0065748836 -3.0522044e-08 -1.3248998e-07 1.3954591e-07 -9.8622066e-08 -0.0065748836 0 11507000 -0.0065748839 -0.0065748839 -3.0512834e-08 -1.2853648e-07 1.3465078e-07 -9.7652807e-08 -0.0065748839 0 11507100 -0.0065748842 -0.0065748842 -3.0505844e-08 -1.2469375e-07 1.2989156e-07 -9.6715338e-08 -0.0065748842 0 11507200 -0.0065748845 -0.0065748845 -3.0500857e-08 -1.2095845e-07 1.2526419e-07 -9.5808312e-08 -0.0065748845 0 11507300 -0.0065748847 -0.0065748847 -3.0497636e-08 -1.1732726e-07 1.2076479e-07 -9.4930435e-08 -0.0065748847 0 11507400 -0.006574885 -0.006574885 -3.0495979e-08 -1.1379705e-07 1.1638958e-07 -9.4080473e-08 -0.006574885 0 11507500 -0.0065748853 -0.0065748853 -3.0495692e-08 -1.1036474e-07 1.1213492e-07 -9.3257253e-08 -0.0065748853 0 11507600 -0.0065748856 -0.0065748856 -3.0496605e-08 -1.070274e-07 1.0799724e-07 -9.2459665e-08 -0.0065748856 0 11507700 -0.0065748858 -0.0065748858 -3.0498547e-08 -1.0378213e-07 1.0397312e-07 -9.1686632e-08 -0.0065748858 0 11507800 -0.0065748861 -0.0065748861 -3.0501387e-08 -1.0062618e-07 1.000592e-07 -9.0937179e-08 -0.0065748861 0 11507900 -0.0065748864 -0.0065748864 -3.0504971e-08 -9.7556884e-08 9.6252278e-08 -9.0210309e-08 -0.0065748864 0 11508000 -0.0065748867 -0.0065748867 -3.0509181e-08 -9.4571627e-08 9.2549222e-08 -8.9505138e-08 -0.0065748867 0 11508100 -0.0065748869 -0.0065748869 -3.0513888e-08 -9.1667898e-08 8.8946998e-08 -8.8820766e-08 -0.0065748869 0 11508200 -0.0065748872 -0.0065748872 -3.0518999e-08 -8.8843282e-08 8.5442662e-08 -8.8156376e-08 -0.0065748872 0 11508300 -0.0065748875 -0.0065748875 -3.0524412e-08 -8.6095416e-08 8.2033377e-08 -8.7511198e-08 -0.0065748875 0 11508400 -0.0065748877 -0.0065748877 -3.0530027e-08 -8.3422032e-08 7.8716378e-08 -8.6884428e-08 -0.0065748877 0 11508500 -0.006574888 -0.006574888 -3.0535769e-08 -8.0820915e-08 7.5488985e-08 -8.6275378e-08 -0.006574888 0 11508600 -0.0065748882 -0.0065748882 -3.0541573e-08 -7.8289948e-08 7.2348588e-08 -8.5683359e-08 -0.0065748882 0 11508700 -0.0065748885 -0.0065748885 -3.0547349e-08 -7.5827044e-08 6.9292711e-08 -8.5107714e-08 -0.0065748885 0 11508800 -0.0065748888 -0.0065748888 -3.0553043e-08 -7.3430219e-08 6.6318898e-08 -8.4547808e-08 -0.0065748888 0 11508900 -0.006574889 -0.006574889 -3.0558611e-08 -7.1097534e-08 6.3424771e-08 -8.4003071e-08 -0.006574889 0 11509000 -0.0065748893 -0.0065748893 -3.0563982e-08 -6.8827113e-08 6.0608055e-08 -8.347289e-08 -0.0065748893 0 11509100 -0.0065748896 -0.0065748896 -3.0569119e-08 -6.6617137e-08 5.7866516e-08 -8.2956737e-08 -0.0065748896 0 11509200 -0.0065748898 -0.0065748898 -3.0573971e-08 -6.4465836e-08 5.5198027e-08 -8.2454103e-08 -0.0065748898 0 11509300 -0.0065748901 -0.0065748901 -3.0578514e-08 -6.2371534e-08 5.2600468e-08 -8.1964477e-08 -0.0065748901 0 11509400 -0.0065748903 -0.0065748903 -3.0582702e-08 -6.033255e-08 5.0071828e-08 -8.1487383e-08 -0.0065748903 0 11509500 -0.0065748906 -0.0065748906 -3.0586509e-08 -5.8347304e-08 4.7610148e-08 -8.1022371e-08 -0.0065748906 0 11509600 -0.0065748908 -0.0065748908 -3.0589901e-08 -5.6414232e-08 4.5213519e-08 -8.056899e-08 -0.0065748908 0 11509700 -0.0065748911 -0.0065748911 -3.0592867e-08 -5.4531851e-08 4.2880091e-08 -8.0126841e-08 -0.0065748911 0 11509800 -0.0065748913 -0.0065748913 -3.0595377e-08 -5.2698697e-08 4.0608075e-08 -7.969551e-08 -0.0065748913 0 11509900 -0.0065748916 -0.0065748916 -3.0597415e-08 -5.0913357e-08 3.8395736e-08 -7.9274626e-08 -0.0065748916 0 11510000 -0.0065748918 -0.0065748918 -3.0598959e-08 -4.9174465e-08 3.6241393e-08 -7.8863806e-08 -0.0065748918 0 11510100 -0.0065748921 -0.0065748921 -3.0599999e-08 -4.7480695e-08 3.4143404e-08 -7.8462707e-08 -0.0065748921 0 11510200 -0.0065748923 -0.0065748923 -3.0600515e-08 -4.5830764e-08 3.2100206e-08 -7.8070987e-08 -0.0065748923 0 11510300 -0.0065748926 -0.0065748926 -3.0600508e-08 -4.4223438e-08 3.0110235e-08 -7.768832e-08 -0.0065748926 0 11510400 -0.0065748928 -0.0065748928 -3.0599981e-08 -4.2657522e-08 2.8172007e-08 -7.7314429e-08 -0.0065748928 0 11510500 -0.0065748931 -0.0065748931 -3.0598903e-08 -4.1131819e-08 2.6284088e-08 -7.6948979e-08 -0.0065748931 0 11510600 -0.0065748933 -0.0065748933 -3.0597267e-08 -3.9645196e-08 2.4445078e-08 -7.6591684e-08 -0.0065748933 0 11510665 -0.0065748935 -0.0065748935 -3.059592e-08 -3.8699346e-08 2.3275285e-08 -7.6363698e-08 -0.0065748935 0 Loop time of 43.6155 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657484882922 -0.00657489349883 -0.0065748935013 Force two-norm initial, final = 2.47272e-05 1.57201e-06 Force max component initial, final = 1.53354e-05 2.69744e-07 Final line search alpha, max atom move = 1 2.69744e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.548 | 39.548 | 39.548 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1166 | 1.1166 | 1.1166 | 0.0 | 2.56 Output | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.10 Modify | 0.072933 | 0.072933 | 0.072933 | 0.0 | 0.17 Other | | 2.834 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11510665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11510665 -0.0065721862 -0.0065721862 0.0035019422 0.0047494628 -0.0054322428 0.011188607 -0.0065721862 0 11510700 -0.0065721961 -0.0065721961 2.1926867e-05 0.00038608213 -0.00086297103 0.0005426695 -0.0065721961 0 11510800 -0.0065722008 -0.0065722008 -2.6877277e-07 -1.6059002e-06 2.6218164e-06 -1.8222345e-06 -0.0065722008 0 11510900 -0.0065722052 -0.0065722052 -2.4741785e-07 -3.0612056e-06 4.2412325e-06 -1.9222804e-06 -0.0065722052 0 11511000 -0.0065722094 -0.0065722094 -2.2725838e-07 -2.9701354e-06 4.1235183e-06 -1.835158e-06 -0.0065722094 0 11511100 -0.0065722133 -0.0065722133 -2.085717e-07 -2.8781277e-06 4.0053297e-06 -1.7529171e-06 -0.0065722133 0 11511200 -0.0065722171 -0.0065722171 -1.9125456e-07 -2.7894889e-06 3.8909059e-06 -1.6751806e-06 -0.0065722171 0 11511300 -0.0065722206 -0.0065722206 -1.7521051e-07 -2.7040874e-06 3.7801298e-06 -1.6016739e-06 -0.0065722206 0 11511400 -0.006572224 -0.006572224 -1.6034984e-07 -2.6217865e-06 3.6728775e-06 -1.5321404e-06 -0.006572224 0 11511500 -0.0065722272 -0.0065722272 -1.4658915e-07 -2.5424561e-06 3.5690292e-06 -1.4663405e-06 -0.0065722272 0 11511600 -0.0065722302 -0.0065722302 -1.3385085e-07 -2.4659724e-06 3.4684695e-06 -1.4040496e-06 -0.0065722302 0 11511700 -0.0065722331 -0.0065722331 -1.2206277e-07 -2.3922173e-06 3.371087e-06 -1.345058e-06 -0.0065722331 0 11511800 -0.0065722358 -0.0065722358 -1.1115779e-07 -2.3210786e-06 3.2767743e-06 -1.289169e-06 -0.0065722358 0 11511900 -0.0065722384 -0.0065722384 -1.0107349e-07 -2.2524493e-06 3.1854278e-06 -1.2361989e-06 -0.0065722384 0 11512000 -0.0065722409 -0.0065722409 -9.1751787e-08 -2.1862275e-06 3.0969475e-06 -1.1859754e-06 -0.0065722409 0 11512100 -0.0065722432 -0.0065722432 -8.3138662e-08 -2.1223158e-06 3.0112371e-06 -1.1383373e-06 -0.0065722432 0 11512200 -0.0065722455 -0.0065722455 -7.5183866e-08 -2.0606216e-06 2.9282034e-06 -1.0931334e-06 -0.0065722455 0 11512300 -0.0065722476 -0.0065722476 -6.7840659e-08 -2.0010563e-06 2.8477567e-06 -1.0502224e-06 -0.0065722476 0 11512400 -0.0065722496 -0.0065722496 -6.106557e-08 -1.9435356e-06 2.7698104e-06 -1.0094715e-06 -0.0065722496 0 11512500 -0.0065722516 -0.0065722516 -5.481816e-08 -1.8879788e-06 2.6942808e-06 -9.7075652e-07 -0.0065722516 0 11512600 -0.0065722534 -0.0065722534 -4.906079e-08 -1.834309e-06 2.6210874e-06 -9.3396083e-07 -0.0065722534 0 11512700 -0.0065722552 -0.0065722552 -4.3758472e-08 -1.7824526e-06 2.5501523e-06 -8.9897517e-07 -0.0065722552 0 11512800 -0.0065722569 -0.0065722569 -3.8878661e-08 -1.7323394e-06 2.4814004e-06 -8.6569703e-07 -0.0065722569 0 11512900 -0.0065722585 -0.0065722585 -3.4391058e-08 -1.6839022e-06 2.4147592e-06 -8.3403021e-07 -0.0065722585 0 11513000 -0.0065722601 -0.0065722601 -3.0267507e-08 -1.6370768e-06 2.3501587e-06 -8.0388446e-07 -0.0065722601 0 11513100 -0.0065722616 -0.0065722616 -2.6481795e-08 -1.5918017e-06 2.2875314e-06 -7.7517503e-07 -0.0065722616 0 11513200 -0.006572263 -0.006572263 -2.300957e-08 -1.5480184e-06 2.2268121e-06 -7.4782242e-07 -0.006572263 0 11513300 -0.0065722643 -0.0065722643 -1.9828138e-08 -1.5056704e-06 2.1679378e-06 -7.2175185e-07 -0.0065722643 0 11513400 -0.0065722656 -0.0065722656 -1.6916435e-08 -1.464704e-06 2.1108479e-06 -6.968932e-07 -0.0065722656 0 11513500 -0.0065722669 -0.0065722669 -1.4254848e-08 -1.4250678e-06 2.0554837e-06 -6.7318048e-07 -0.0065722669 0 11513600 -0.0065722681 -0.0065722681 -1.1825116e-08 -1.3867122e-06 2.0017886e-06 -6.5055171e-07 -0.0065722681 0 11513700 -0.0065722693 -0.0065722693 -9.6103059e-09 -1.3495901e-06 1.9497078e-06 -6.2894864e-07 -0.0065722693 0 11513800 -0.0065722704 -0.0065722704 -7.5946243e-09 -1.3136562e-06 1.8991887e-06 -6.0831645e-07 -0.0065722704 0 11513900 -0.0065722714 -0.0065722714 -5.763404e-09 -1.2788669e-06 1.8501803e-06 -5.8860358e-07 -0.0065722714 0 11514000 -0.0065722725 -0.0065722725 -4.1030167e-09 -1.2451808e-06 1.8026333e-06 -5.6976155e-07 -0.0065722725 0 11514100 -0.0065722735 -0.0065722735 -2.600759e-09 -1.2125579e-06 1.7565003e-06 -5.517447e-07 -0.0065722735 0 11514200 -0.0065722744 -0.0065722744 -1.2448546e-09 -1.1809599e-06 1.7117354e-06 -5.3451007e-07 -0.0065722744 0 11514300 -0.0065722753 -0.0065722753 -2.4329792e-11 -1.15035e-06 1.6682942e-06 -5.1801715e-07 -0.0065722753 0 11514400 -0.0065722762 -0.0065722762 1.0709939e-09 -1.1206931e-06 1.6261339e-06 -5.0222786e-07 -0.0065722762 0 11514500 -0.0065722771 -0.0065722771 2.0506028e-09 -1.0919552e-06 1.5852133e-06 -4.8710625e-07 -0.0065722771 0 11514596 -0.0065722779 -0.0065722779 2.8820757e-09 -1.0654759e-06 1.5474505e-06 -4.7332831e-07 -0.0065722779 0 Loop time of 17.1181 on 1 procs for 3931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657218622292 -0.00657227787376 -0.00657227787376 Force two-norm initial, final = 3.58205e-05 2.85776e-06 Force max component initial, final = 2.95141e-05 8.33894e-07 Final line search alpha, max atom move = 0.5 4.16947e-07 Iterations, force evaluations = 3931 3932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53969 | 0.53969 | 0.53969 | 0.0 | 3.15 Output | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Modify | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.12 Other | | 1.137 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11514596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11514596 -0.0065679724 -0.0065679724 0.005565562 0.0034584271 -0.0045275854 0.017765844 -0.0065679724 0 11514600 -0.0065679803 -0.0065679803 0.0031152177 0.0017502653 -0.0044895138 0.012084902 -0.0065679803 0 11514700 -0.0065680045 -0.0065680045 -8.7803246e-07 -1.2001644e-06 1.9927836e-06 -3.4267165e-06 -0.0065680045 0 11514800 -0.0065680201 -0.0065680201 -8.0898405e-07 -6.4574302e-06 1.1059779e-05 -7.0293013e-06 -0.0065680201 0 11514900 -0.0065680349 -0.0065680349 -7.3781352e-07 -6.2551914e-06 1.0744146e-05 -6.702395e-06 -0.0065680349 0 11515000 -0.0065680488 -0.0065680488 -6.7209131e-07 -6.043414e-06 1.0420496e-05 -6.3933559e-06 -0.0065680488 0 11515100 -0.006568062 -0.006568062 -6.1141123e-07 -5.8405255e-06 1.0108197e-05 -6.1019048e-06 -0.006568062 0 11515200 -0.0065680745 -0.0065680745 -5.5539736e-07 -5.6461305e-06 9.8068521e-06 -5.8269137e-06 -0.0065680745 0 11515300 -0.0065680863 -0.0065680863 -5.0370192e-07 -5.4598069e-06 9.5160358e-06 -5.5673347e-06 -0.0065680863 0 11515400 -0.0065680975 -0.0065680975 -4.5600302e-07 -5.2811568e-06 9.2353392e-06 -5.3221915e-06 -0.0065680975 0 11515500 -0.0065681082 -0.0065681082 -4.1200279e-07 -5.1098053e-06 8.9643716e-06 -5.0905746e-06 -0.0065681082 0 11515600 -0.0065681182 -0.0065681182 -3.714255e-07 -4.9453985e-06 8.7027585e-06 -4.8716365e-06 -0.0065681182 0 11515700 -0.0065681278 -0.0065681278 -3.3401595e-07 -4.7876024e-06 8.4501418e-06 -4.6645872e-06 -0.0065681278 0 11515800 -0.0065681369 -0.0065681369 -2.9953788e-07 -4.6361019e-06 8.2061781e-06 -4.4686899e-06 -0.0065681369 0 11515900 -0.0065681455 -0.0065681455 -2.677726e-07 -4.490599e-06 7.9705385e-06 -4.2832573e-06 -0.0065681455 0 11516000 -0.0065681537 -0.0065681537 -2.3851759e-07 -4.3508122e-06 7.7429079e-06 -4.1076485e-06 -0.0065681537 0 11516100 -0.0065681615 -0.0065681615 -2.1158536e-07 -4.2164755e-06 7.5229843e-06 -3.9412648e-06 -0.0065681615 0 11516200 -0.0065681689 -0.0065681689 -1.868023e-07 -4.087337e-06 7.310478e-06 -3.7835478e-06 -0.0065681689 0 11516300 -0.0065681759 -0.0065681759 -1.6400766e-07 -3.9631586e-06 7.1051114e-06 -3.6339758e-06 -0.0065681759 0 11516400 -0.0065681827 -0.0065681827 -1.4305256e-07 -3.8437146e-06 6.9066181e-06 -3.4920613e-06 -0.0065681827 0 11516500 -0.0065681891 -0.0065681891 -1.2379915e-07 -3.7287913e-06 6.7147428e-06 -3.3573489e-06 -0.0065681891 0 11516600 -0.0065681952 -0.0065681952 -1.0611973e-07 -3.6181862e-06 6.5292402e-06 -3.2294132e-06 -0.0065681952 0 11516700 -0.006568201 -0.006568201 -8.9896059e-08 -3.5117075e-06 6.3498753e-06 -3.107856e-06 -0.006568201 0 11516800 -0.0065682066 -0.0065682066 -7.5018612e-08 -3.409173e-06 6.1764222e-06 -2.9923051e-06 -0.0065682066 0 11516900 -0.0065682119 -0.0065682119 -6.1385951e-08 -3.31041e-06 6.0086644e-06 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-0.0065683497 0 11524200 -0.0065683503 -0.0065683503 3.7605558e-08 -6.421063e-07 1.2138111e-06 -4.5888815e-07 -0.0065683503 0 11524300 -0.006568351 -0.006568351 3.7033557e-08 -6.3137775e-07 1.1935911e-06 -4.511127e-07 -0.006568351 0 11524400 -0.0065683517 -0.0065683517 3.6470413e-08 -6.209038e-07 1.1738463e-06 -4.4353125e-07 -0.0065683517 0 11524500 -0.0065683523 -0.0065683523 3.5916162e-08 -6.1067702e-07 1.154563e-06 -4.3613753e-07 -0.0065683523 0 11524596 -0.0065683529 -0.0065683529 3.5392436e-08 -6.0108516e-07 1.1364731e-06 -4.2921062e-07 -0.0065683529 0 Loop time of 43.7126 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656797242823 -0.00656835294247 -0.00656835294884 Force two-norm initial, final = 5.09619e-05 2.52335e-06 Force max component initial, final = 4.68735e-05 6.12094e-07 Final line search alpha, max atom move = 1 6.12094e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.903 | 38.903 | 38.903 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3124 | 1.3124 | 1.3124 | 0.0 | 3.00 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.010957 | 0.010957 | 0.010957 | 0.0 | 0.03 Other | | 3.463 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11524596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11524596 -0.0065627983 -0.0065627983 0.0072625972 0.002144772 -0.0032778646 0.022920884 -0.0065627983 0 11524600 -0.0065628103 -0.0065628103 0.0040668858 0.00041301482 -0.0037788242 0.015566467 -0.0065628103 0 11524700 -0.0065628433 -0.0065628433 -6.090094e-07 -4.4954085e-06 8.6759414e-06 -6.007561e-06 -0.0065628433 0 11524800 -0.006562864 -0.006562864 -5.4008146e-07 -6.1097605e-06 1.5105701e-05 -1.0616185e-05 -0.006562864 0 11524900 -0.0065628835 -0.0065628835 -4.6435773e-07 -5.9003101e-06 1.4645555e-05 -1.0138318e-05 -0.0065628835 0 11525000 -0.006562902 -0.006562902 -3.9529222e-07 -5.6907956e-06 1.4191123e-05 -9.6862037e-06 -0.006562902 0 11525100 -0.0065629195 -0.0065629195 -3.3234885e-07 -5.4907845e-06 1.3753566e-05 -9.2598279e-06 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-0.0065630416 0 11526100 -0.006563052 -0.006563052 5.208392e-08 -3.9154023e-06 1.0166986e-05 -6.0953325e-06 -0.006563052 0 11526200 -0.006563062 -0.006563062 7.30816e-08 -3.7921981e-06 9.8751342e-06 -5.8636913e-06 -0.006563062 0 11526300 -0.0065630715 -0.0065630715 9.1884348e-08 -3.674028e-06 9.5935397e-06 -5.6438586e-06 -0.0065630715 0 11526400 -0.0065630806 -0.0065630806 1.0867606e-07 -3.5606455e-06 9.3217976e-06 -5.4351239e-06 -0.0065630806 0 11526500 -0.0065630893 -0.0065630893 1.2362605e-07 -3.4518182e-06 9.0595202e-06 -5.2368239e-06 -0.0065630893 0 11526600 -0.0065630976 -0.0065630976 1.3689017e-07 -3.3473266e-06 8.8063369e-06 -5.0483397e-06 -0.0065630976 0 11526700 -0.0065631056 -0.0065631056 1.4861192e-07 -3.2469639e-06 8.5618928e-06 -4.8690932e-06 -0.0065631056 0 11526800 -0.0065631132 -0.0065631132 1.5892335e-07 -3.1505344e-06 8.3258486e-06 -4.6985441e-06 -0.0065631132 0 11526900 -0.0065631205 -0.0065631205 1.6794602e-07 -3.0578534e-06 8.0978791e-06 -4.5361877e-06 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-0.0065631747 0 11527900 -0.0065631797 -0.0065631797 2.0798247e-07 -2.303048e-06 6.199933e-06 -3.2729376e-06 -0.0065631797 0 11528000 -0.0065631844 -0.0065631844 2.0855196e-07 -2.2418973e-06 6.0428759e-06 -3.1753227e-06 -0.0065631844 0 11528100 -0.0065631891 -0.0065631891 2.0871509e-07 -2.1829135e-06 5.8909099e-06 -3.0818512e-06 -0.0065631891 0 11528200 -0.0065631936 -0.0065631936 2.0851246e-07 -2.1260045e-06 5.7438478e-06 -2.9923059e-06 -0.0065631936 0 11528300 -0.0065631979 -0.0065631979 2.0798137e-07 -2.071083e-06 5.6015099e-06 -2.9064828e-06 -0.0065631979 0 11528400 -0.0065632021 -0.0065632021 2.0715597e-07 -2.0180656e-06 5.4637236e-06 -2.82419e-06 -0.0065632021 0 11528500 -0.0065632062 -0.0065632062 2.060676e-07 -1.9668732e-06 5.3303232e-06 -2.7452472e-06 -0.0065632062 0 11528600 -0.0065632101 -0.0065632101 2.0474493e-07 -1.9174305e-06 5.2011498e-06 -2.6694845e-06 -0.0065632101 0 11528700 -0.0065632139 -0.0065632139 2.0321424e-07 -1.8696657e-06 5.0760506e-06 -2.5967422e-06 -0.0065632139 0 11528800 -0.0065632176 -0.0065632176 2.0149958e-07 -1.8235105e-06 4.954879e-06 -2.5268698e-06 -0.0065632176 0 11528900 -0.0065632212 -0.0065632212 1.9962293e-07 -1.7788998e-06 4.837494e-06 -2.4597255e-06 -0.0065632212 0 11529000 -0.0065632247 -0.0065632247 1.9760439e-07 -1.7357715e-06 4.7237603e-06 -2.3951756e-06 -0.0065632247 0 11529100 -0.0065632281 -0.0065632281 1.9546233e-07 -1.6940667e-06 4.6135479e-06 -2.3330943e-06 -0.0065632281 0 11529200 -0.0065632314 -0.0065632314 1.9321349e-07 -1.6537287e-06 4.5067317e-06 -2.2733626e-06 -0.0065632314 0 11529300 -0.0065632346 -0.0065632346 1.9087314e-07 -1.6147038e-06 4.4031917e-06 -2.2158685e-06 -0.0065632346 0 11529400 -0.0065632377 -0.0065632377 1.8845522e-07 -1.5769407e-06 4.3028123e-06 -2.160506e-06 -0.0065632377 0 11529500 -0.0065632408 -0.0065632408 1.859724e-07 -1.5403902e-06 4.2054826e-06 -2.1071752e-06 -0.0065632408 0 11529600 -0.0065632437 -0.0065632437 1.8343618e-07 -1.5050057e-06 4.1110959e-06 -2.0557816e-06 -0.0065632437 0 11529700 -0.0065632466 -0.0065632466 1.8085706e-07 -1.4707422e-06 4.0195494e-06 -2.006236e-06 -0.0065632466 0 11529800 -0.0065632494 -0.0065632494 1.7824451e-07 -1.4375571e-06 3.9307445e-06 -1.9584538e-06 -0.0065632494 0 11529900 -0.0065632522 -0.0065632522 1.7560713e-07 -1.4054096e-06 3.8445863e-06 -1.9123553e-06 -0.0065632522 0 11530000 -0.0065632548 -0.0065632548 1.7295271e-07 -1.3742604e-06 3.7609833e-06 -1.8678648e-06 -0.0065632548 0 11530100 -0.0065632574 -0.0065632574 1.7028828e-07 -1.3440723e-06 3.6798478e-06 -1.8249107e-06 -0.0065632574 0 11530200 -0.00656326 -0.00656326 1.6762015e-07 -1.3148094e-06 3.6010951e-06 -1.7834252e-06 -0.00656326 0 11530300 -0.0065632625 -0.0065632625 1.6495404e-07 -1.2864377e-06 3.5246439e-06 -1.7433442e-06 -0.0065632625 0 11530400 -0.0065632649 -0.0065632649 1.6229507e-07 -1.2589241e-06 3.4504159e-06 -1.7046066e-06 -0.0065632649 0 11530500 -0.0065632673 -0.0065632673 1.5964779e-07 -1.2322375e-06 3.3783357e-06 -1.6671548e-06 -0.0065632673 0 11530600 -0.0065632696 -0.0065632696 1.5701633e-07 -1.2063477e-06 3.3083307e-06 -1.6309339e-06 -0.0065632696 0 11530700 -0.0065632719 -0.0065632719 1.5440431e-07 -1.181226e-06 3.2403309e-06 -1.595892e-06 -0.0065632719 0 11530800 -0.0065632741 -0.0065632741 1.5181495e-07 -1.1568448e-06 3.1742692e-06 -1.5619796e-06 -0.0065632741 0 11530900 -0.0065632763 -0.0065632763 1.4925112e-07 -1.1331775e-06 3.1100808e-06 -1.5291499e-06 -0.0065632763 0 11531000 -0.0065632784 -0.0065632784 1.4671533e-07 -1.1101988e-06 3.0477031e-06 -1.4973583e-06 -0.0065632784 0 11531100 -0.0065632805 -0.0065632805 1.4420977e-07 -1.0878845e-06 2.9870762e-06 -1.4665623e-06 -0.0065632805 0 11531200 -0.0065632825 -0.0065632825 1.4173635e-07 -1.0662111e-06 2.928142e-06 -1.4367218e-06 -0.0065632825 0 11531300 -0.0065632845 -0.0065632845 1.392967e-07 -1.0451563e-06 2.8708448e-06 -1.4077984e-06 -0.0065632845 0 11531400 -0.0065632865 -0.0065632865 1.3689225e-07 -1.0246985e-06 2.8151308e-06 -1.3797555e-06 -0.0065632865 0 11531500 -0.0065632884 -0.0065632884 1.3452417e-07 -1.0048172e-06 2.7609482e-06 -1.3525584e-06 -0.0065632884 0 11531600 -0.0065632903 -0.0065632903 1.3219346e-07 -9.8549255e-07 2.708247e-06 -1.3261741e-06 -0.0065632903 0 11531700 -0.0065632922 -0.0065632922 1.2990092e-07 -9.6670544e-07 2.6569792e-06 -1.300571e-06 -0.0065632922 0 11531800 -0.006563294 -0.006563294 1.2764721e-07 -9.4843764e-07 2.6070983e-06 -1.275719e-06 -0.006563294 0 11531900 -0.0065632958 -0.0065632958 1.2543281e-07 -9.3067157e-07 2.5585595e-06 -1.2515895e-06 -0.0065632958 0 11532000 -0.0065632975 -0.0065632975 1.232581e-07 -9.1339034e-07 2.5113197e-06 -1.2281551e-06 -0.0065632975 0 11532100 -0.0065632992 -0.0065632992 1.2112331e-07 -8.9657774e-07 2.4653374e-06 -1.2053898e-06 -0.0065632992 0 11532200 -0.0065633009 -0.0065633009 1.1902858e-07 -8.8021812e-07 2.4205724e-06 -1.1832685e-06 -0.0065633009 0 11532300 -0.0065633026 -0.0065633026 1.1697394e-07 -8.6429651e-07 2.376986e-06 -1.1617677e-06 -0.0065633026 0 11532400 -0.0065633042 -0.0065633042 1.1495933e-07 -8.4879847e-07 2.3345409e-06 -1.1408644e-06 -0.0065633042 0 11532500 -0.0065633058 -0.0065633058 1.1298461e-07 -8.337101e-07 2.293201e-06 -1.1205371e-06 -0.0065633058 0 11532600 -0.0065633074 -0.0065633074 1.1104959e-07 -8.1901802e-07 2.2529316e-06 -1.1007648e-06 -0.0065633074 0 11532700 -0.0065633089 -0.0065633089 1.09154e-07 -8.0470938e-07 2.2136993e-06 -1.0815279e-06 -0.0065633089 0 11532800 -0.0065633105 -0.0065633105 1.0729749e-07 -7.9077179e-07 2.1754715e-06 -1.0628072e-06 -0.0065633105 0 11532900 -0.006563312 -0.006563312 1.0547972e-07 -7.7719334e-07 2.1382172e-06 -1.0445847e-06 -0.006563312 0 11533000 -0.0065633134 -0.0065633134 1.0370024e-07 -7.6396252e-07 2.1019061e-06 -1.0268428e-06 -0.0065633134 0 11533100 -0.0065633149 -0.0065633149 1.019586e-07 -7.510683e-07 2.0665092e-06 -1.0095651e-06 -0.0065633149 0 11533200 -0.0065633163 -0.0065633163 1.0025431e-07 -7.385e-07 2.0319983e-06 -9.9273536e-07 -0.0065633163 0 11533300 -0.0065633177 -0.0065633177 9.8586838e-08 -7.2624737e-07 1.9983464e-06 -9.7633847e-07 -0.0065633177 0 11533400 -0.0065633191 -0.0065633191 9.6955652e-08 -7.1430051e-07 1.9655272e-06 -9.603597e-07 -0.0065633191 0 11533500 -0.0065633205 -0.0065633205 9.5360183e-08 -7.0264987e-07 1.9335154e-06 -9.44785e-07 -0.0065633205 0 11533600 -0.0065633218 -0.0065633218 9.379983e-08 -6.9128628e-07 1.9022867e-06 -9.2960093e-07 -0.0065633218 0 11533700 -0.0065633231 -0.0065633231 9.2273999e-08 -6.8020087e-07 1.8718174e-06 -9.147945e-07 -0.0065633231 0 11533800 -0.0065633244 -0.0065633244 9.0782087e-08 -6.6938508e-07 1.8420847e-06 -9.0035332e-07 -0.0065633244 0 11533900 -0.0065633257 -0.0065633257 8.9323458e-08 -6.5883066e-07 1.8130665e-06 -8.8626549e-07 -0.0065633257 0 11534000 -0.006563327 -0.006563327 8.7897484e-08 -6.4852969e-07 1.7847417e-06 -8.7251955e-07 -0.006563327 0 11534100 -0.0065633282 -0.0065633282 8.6503549e-08 -6.3847444e-07 1.7570896e-06 -8.5910449e-07 -0.0065633282 0 11534200 -0.0065633294 -0.0065633294 8.5140989e-08 -6.2865756e-07 1.7300903e-06 -8.4600979e-07 -0.0065633294 0 11534300 -0.0065633306 -0.0065633306 8.3809176e-08 -6.1907188e-07 1.7037247e-06 -8.3322527e-07 -0.0065633306 0 11534400 -0.0065633318 -0.0065633318 8.2507476e-08 -6.0971049e-07 1.6779741e-06 -8.2074118e-07 -0.0065633318 0 11534500 -0.006563333 -0.006563333 8.1235248e-08 -6.0056675e-07 1.6528206e-06 -8.0854814e-07 -0.006563333 0 11534596 -0.0065633341 -0.0065633341 8.0041046e-08 -5.9198753e-07 1.6292189e-06 -7.9710826e-07 -0.0065633341 0 Loop time of 43.6191 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656279827013 -0.00656333409611 -0.0065633341076 Force two-norm initial, final = 6.3225e-05 3.38988e-06 Force max component initial, final = 6.04941e-05 8.68097e-07 Final line search alpha, max atom move = 1 8.68097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.246 | 39.246 | 39.246 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0332 | 1.0332 | 1.0332 | 0.0 | 2.37 Output | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.01 Modify | 0.072032 | 0.072032 | 0.072032 | 0.0 | 0.17 Other | | 3.265 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11534596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11534596 -0.0065570659 -0.0065570659 0.0082786258 0.00071571541 -0.0023683389 0.026488501 -0.0065570659 0 11534600 -0.0065570816 -0.0065570816 0.0046384184 -0.0008723117 -0.0032063578 0.017993925 -0.0065570816 0 11534700 -0.0065571251 -0.0065571251 -2.7719768e-07 -5.6156324e-06 1.5117992e-05 -1.0333953e-05 -0.0065571251 0 11534800 -0.0065571526 -0.0065571526 -2.0656698e-07 -4.2973814e-06 1.9155665e-05 -1.5477985e-05 -0.0065571526 0 11534900 -0.0065571786 -0.0065571786 -1.2386783e-07 -4.1290802e-06 1.8541495e-05 -1.4784018e-05 -0.0065571786 0 11535000 -0.0065572031 -0.0065572031 -4.9540903e-08 -3.9668219e-06 1.7946389e-05 -1.412819e-05 -0.0065572031 0 11535100 -0.0065572264 -0.0065572264 1.7134172e-08 -3.8129286e-06 1.7374523e-05 -1.3510192e-05 -0.0065572264 0 11535200 -0.0065572484 -0.0065572484 7.6823146e-08 -3.6668953e-06 1.6824873e-05 -1.2927509e-05 -0.0065572484 0 11535300 -0.0065572692 -0.0065572692 1.301361e-07 -3.5282429e-06 1.6296456e-05 -1.2377805e-05 -0.0065572692 0 11535400 -0.006557289 -0.006557289 1.7763203e-07 -3.3965255e-06 1.5788338e-05 -1.1858916e-05 -0.006557289 0 11535500 -0.0065573077 -0.0065573077 2.198232e-07 -3.2713278e-06 1.5299632e-05 -1.1368834e-05 -0.0065573077 0 11535600 -0.0065573256 -0.0065573256 2.5717899e-07 -3.1522629e-06 1.4829495e-05 -1.0905695e-05 -0.0065573256 0 11535700 -0.0065573425 -0.0065573425 2.9012949e-07 -3.0389701e-06 1.4377126e-05 -1.0467768e-05 -0.0065573425 0 11535800 -0.0065573587 -0.0065573587 3.1906877e-07 -2.931113e-06 1.3941763e-05 -1.0053443e-05 -0.0065573587 0 11535900 -0.006557374 -0.006557374 3.4435783e-07 -2.8283776e-06 1.3522679e-05 -9.6612276e-06 -0.006557374 0 11536000 -0.0065573887 -0.0065573887 3.6632745e-07 -2.7304707e-06 1.3119184e-05 -9.2897304e-06 -0.0065573887 0 11536100 -0.0065574027 -0.0065574027 3.8528055e-07 -2.6371184e-06 1.2730619e-05 -8.9376591e-06 -0.0065574027 0 11536200 -0.006557416 -0.006557416 4.0149464e-07 -2.5480647e-06 1.2356359e-05 -8.6038105e-06 -0.006557416 0 11536300 -0.0065574287 -0.0065574287 4.152238e-07 -2.4630699e-06 1.1995806e-05 -8.2870646e-06 -0.0065574287 0 11536400 -0.0065574409 -0.0065574409 4.2670069e-07 -2.38191e-06 1.164839e-05 -7.9863781e-06 -0.0065574409 0 11536500 -0.0065574526 -0.0065574526 4.3613831e-07 -2.3043752e-06 1.1313569e-05 -7.700779e-06 -0.0065574526 0 11536600 -0.0065574638 -0.0065574638 4.4373159e-07 -2.2302689e-06 1.0990825e-05 -7.429361e-06 -0.0065574638 0 11536700 -0.0065574745 -0.0065574745 4.4965892e-07 -2.1594069e-06 1.0679663e-05 -7.1712791e-06 -0.0065574745 0 11536800 -0.0065574848 -0.0065574848 4.540835e-07 -2.0916163e-06 1.0379612e-05 -6.9257447e-06 -0.0065574848 0 11536900 -0.0065574947 -0.0065574947 4.5715455e-07 -2.0267352e-06 1.0090221e-05 -6.692022e-06 -0.0065574947 0 11537000 -0.0065575042 -0.0065575042 4.5900855e-07 -1.9646112e-06 9.8110606e-06 -6.4694238e-06 -0.0065575042 0 11537100 -0.0065575133 -0.0065575133 4.5977022e-07 -1.9051015e-06 9.54172e-06 -6.2573079e-06 -0.0065575133 0 11537200 -0.0065575221 -0.0065575221 4.595535e-07 -1.8480718e-06 9.2818066e-06 -6.0550743e-06 -0.0065575221 0 11537300 -0.0065575305 -0.0065575305 4.5846249e-07 -1.7933958e-06 9.0309453e-06 -5.862162e-06 -0.0065575305 0 11537400 -0.0065575387 -0.0065575387 4.5659219e-07 -1.7409547e-06 8.7887775e-06 -5.6780462e-06 -0.0065575387 0 11537500 -0.0065575466 -0.0065575466 4.5402931e-07 -1.6906368e-06 8.5549604e-06 -5.5022357e-06 -0.0065575466 0 11537600 -0.0065575542 -0.0065575542 4.5085291e-07 -1.6423367e-06 8.3291661e-06 -5.3342706e-06 -0.0065575542 0 11537700 -0.0065575615 -0.0065575615 4.4713506e-07 -1.5959554e-06 8.1110809e-06 -5.1737203e-06 -0.0065575615 0 11537800 -0.0065575686 -0.0065575686 4.4294143e-07 -1.5513994e-06 7.9004047e-06 -5.020181e-06 -0.0065575686 0 11537900 -0.0065575755 -0.0065575755 4.383318e-07 -1.5085805e-06 7.6968503e-06 -4.8732744e-06 -0.0065575755 0 11538000 -0.0065575821 -0.0065575821 4.3336054e-07 -1.4674156e-06 7.5001428e-06 -4.7326456e-06 -0.0065575821 0 11538100 -0.0065575885 -0.0065575885 4.2807709e-07 -1.4278263e-06 7.3100191e-06 -4.5979615e-06 -0.0065575885 0 11538200 -0.0065575948 -0.0065575948 4.2252636e-07 -1.3897383e-06 7.126227e-06 -4.4689096e-06 -0.0065575948 0 11538300 -0.0065576008 -0.0065576008 4.1674908e-07 -1.3530818e-06 6.9485251e-06 -4.3451961e-06 -0.0065576008 0 11538400 -0.0065576067 -0.0065576067 4.1078218e-07 -1.3177904e-06 6.7766823e-06 -4.2265453e-06 -0.0065576067 0 11538500 -0.0065576124 -0.0065576124 4.0465913e-07 -1.2838017e-06 6.6104769e-06 -4.1126978e-06 -0.0065576124 0 11538600 -0.0065576179 -0.0065576179 3.9841019e-07 -1.2510564e-06 6.4496966e-06 -4.0034097e-06 -0.0065576179 0 11538700 -0.0065576233 -0.0065576233 3.9206268e-07 -1.2194984e-06 6.2941379e-06 -3.8984515e-06 -0.0065576233 0 11538800 -0.0065576286 -0.0065576286 3.8564125e-07 -1.1890747e-06 6.1436057e-06 -3.7976073e-06 -0.0065576286 0 11538900 -0.0065576337 -0.0065576337 3.7916811e-07 -1.1597349e-06 5.997913e-06 -3.7006737e-06 -0.0065576337 0 11539000 -0.0065576386 -0.0065576386 3.7266323e-07 -1.1314314e-06 5.8568802e-06 -3.6074591e-06 -0.0065576386 0 11539100 -0.0065576435 -0.0065576435 3.6614453e-07 -1.1041191e-06 5.7203354e-06 -3.5177828e-06 -0.0065576435 0 11539200 -0.0065576482 -0.0065576482 3.5962802e-07 -1.077755e-06 5.5881135e-06 -3.4314745e-06 -0.0065576482 0 11539300 -0.0065576528 -0.0065576528 3.5312805e-07 -1.0522984e-06 5.4600561e-06 -3.3483736e-06 -0.0065576528 0 11539400 -0.0065576573 -0.0065576573 3.466574e-07 -1.0277107e-06 5.3360112e-06 -3.2683283e-06 -0.0065576573 0 11539500 -0.0065576616 -0.0065576616 3.402274e-07 -1.0039552e-06 5.215833e-06 -3.1911956e-06 -0.0065576616 0 11539600 -0.0065576659 -0.0065576659 3.3384808e-07 -9.8099701e-07 5.0993814e-06 -3.1168402e-06 -0.0065576659 0 11539700 -0.0065576701 -0.0065576701 3.275283e-07 -9.58803e-07 4.986522e-06 -3.0451341e-06 -0.0065576701 0 11539800 -0.0065576742 -0.0065576742 3.2127583e-07 -9.3734164e-07 4.8771258e-06 -2.9759566e-06 -0.0065576742 0 11539900 -0.0065576782 -0.0065576782 3.1509746e-07 -9.1658293e-07 4.7710687e-06 -2.9091934e-06 -0.0065576782 0 11540000 -0.0065576821 -0.0065576821 3.0899908e-07 -8.9649833e-07 4.6682318e-06 -2.8447362e-06 -0.0065576821 0 11540100 -0.0065576859 -0.0065576859 3.0298577e-07 -8.7706062e-07 4.5685005e-06 -2.7824826e-06 -0.0065576859 0 11540200 -0.0065576897 -0.0065576897 2.9706186e-07 -8.5824394e-07 4.4717651e-06 -2.7223356e-06 -0.0065576897 0 11540300 -0.0065576933 -0.0065576933 2.9123101e-07 -8.4002361e-07 4.37792e-06 -2.6642033e-06 -0.0065576933 0 11540400 -0.0065576969 -0.0065576969 2.854963e-07 -8.2237611e-07 4.2868636e-06 -2.6079986e-06 -0.0065576969 0 11540500 -0.0065577004 -0.0065577004 2.7986022e-07 -8.0527902e-07 4.1984985e-06 -2.5536388e-06 -0.0065577004 0 11540600 -0.0065577039 -0.0065577039 2.7432479e-07 -7.8871094e-07 4.1127308e-06 -2.5010455e-06 -0.0065577039 0 11540700 -0.0065577073 -0.0065577073 2.6889155e-07 -7.7265147e-07 4.0294704e-06 -2.4501443e-06 -0.0065577073 0 11540800 -0.0065577106 -0.0065577106 2.6356167e-07 -7.570811e-07 3.9486306e-06 -2.4008645e-06 -0.0065577106 0 11540900 -0.0065577138 -0.0065577138 2.5833594e-07 -7.4198124e-07 3.8701281e-06 -2.3531391e-06 -0.0065577138 0 11541000 -0.006557717 -0.006557717 2.532148e-07 -7.2733412e-07 3.7938827e-06 -2.3069041e-06 -0.006557717 0 11541100 -0.0065577202 -0.0065577202 2.4819843e-07 -7.1312274e-07 3.7198171e-06 -2.2620991e-06 -0.0065577202 0 11541200 -0.0065577233 -0.0065577233 2.4328673e-07 -6.9933087e-07 3.6478573e-06 -2.2186662e-06 -0.0065577233 0 11541300 -0.0065577263 -0.0065577263 2.3847937e-07 -6.8594299e-07 3.5779318e-06 -2.1765507e-06 -0.0065577263 0 11541400 -0.0065577293 -0.0065577293 2.337758e-07 -6.7294426e-07 3.5099719e-06 -2.1357002e-06 -0.0065577293 0 11541500 -0.0065577322 -0.0065577322 2.291753e-07 -6.6032045e-07 3.4439115e-06 -2.0960651e-06 -0.0065577322 0 11541600 -0.0065577351 -0.0065577351 2.2467698e-07 -6.4805798e-07 3.3796868e-06 -2.0575979e-06 -0.0065577351 0 11541700 -0.0065577379 -0.0065577379 2.2027979e-07 -6.3614383e-07 3.3172367e-06 -2.0202535e-06 -0.0065577379 0 11541800 -0.0065577407 -0.0065577407 2.1598258e-07 -6.2456553e-07 3.2565021e-06 -1.9839888e-06 -0.0065577407 0 11541900 -0.0065577434 -0.0065577434 2.1178407e-07 -6.1331115e-07 3.1974262e-06 -1.9487628e-06 -0.0065577434 0 11542000 -0.0065577461 -0.0065577461 2.0768288e-07 -6.0236925e-07 3.1399542e-06 -1.9145363e-06 -0.0065577461 0 11542100 -0.0065577487 -0.0065577487 2.0367759e-07 -5.9172884e-07 3.0840335e-06 -1.8812719e-06 -0.0065577487 0 11542200 -0.0065577513 -0.0065577513 1.9976665e-07 -5.8137943e-07 3.0296133e-06 -1.8489339e-06 -0.0065577513 0 11542300 -0.0065577539 -0.0065577539 1.9594849e-07 -5.7131093e-07 2.9766447e-06 -1.8174883e-06 -0.0065577539 0 11542400 -0.0065577564 -0.0065577564 1.9222149e-07 -5.6151366e-07 2.9250805e-06 -1.7869024e-06 -0.0065577564 0 11542500 -0.0065577589 -0.0065577589 1.8858397e-07 -5.5197834e-07 2.8748753e-06 -1.7571451e-06 -0.0065577589 0 11542600 -0.0065577614 -0.0065577614 1.8503423e-07 -5.4269607e-07 2.8259854e-06 -1.7281867e-06 -0.0065577614 0 11542700 -0.0065577638 -0.0065577638 1.8157057e-07 -5.3365829e-07 2.7783686e-06 -1.6999986e-06 -0.0065577638 0 11542800 -0.0065577662 -0.0065577662 1.7819122e-07 -5.2485678e-07 2.7319842e-06 -1.6725538e-06 -0.0065577662 0 11542900 -0.0065577685 -0.0065577685 1.7489446e-07 -5.1628367e-07 2.686793e-06 -1.645826e-06 -0.0065577685 0 11543000 -0.0065577708 -0.0065577708 1.7167849e-07 -5.0793139e-07 2.6427572e-06 -1.6197903e-06 -0.0065577708 0 11543100 -0.0065577731 -0.0065577731 1.685416e-07 -4.9979262e-07 2.5998403e-06 -1.5944228e-06 -0.0065577731 0 11543200 -0.0065577754 -0.0065577754 1.6548201e-07 -4.918604e-07 2.5580071e-06 -1.5697007e-06 -0.0065577754 0 11543300 -0.0065577776 -0.0065577776 1.6249797e-07 -4.8412798e-07 2.5172238e-06 -1.5456019e-06 -0.0065577776 0 11543400 -0.0065577798 -0.0065577798 1.5958775e-07 -4.7658888e-07 2.4774577e-06 -1.5221055e-06 -0.0065577798 0 11543500 -0.0065577819 -0.0065577819 1.5674963e-07 -4.692369e-07 2.4386771e-06 -1.4991913e-06 -0.0065577819 0 11543600 -0.0065577841 -0.0065577841 1.539819e-07 -4.6206604e-07 2.4008516e-06 -1.4768399e-06 -0.0065577841 0 11543700 -0.0065577862 -0.0065577862 1.5128287e-07 -4.5507053e-07 2.3639518e-06 -1.4550327e-06 -0.0065577862 0 11543800 -0.0065577882 -0.0065577882 1.4865089e-07 -4.4824483e-07 2.3279494e-06 -1.4337519e-06 -0.0065577882 0 11543900 -0.0065577903 -0.0065577903 1.4608429e-07 -4.415836e-07 2.292817e-06 -1.4129805e-06 -0.0065577903 0 11544000 -0.0065577923 -0.0065577923 1.4358147e-07 -4.3508169e-07 2.2585281e-06 -1.392702e-06 -0.0065577923 0 11544100 -0.0065577943 -0.0065577943 1.4114083e-07 -4.2873416e-07 2.2250572e-06 -1.3729005e-06 -0.0065577943 0 11544200 -0.0065577963 -0.0065577963 1.387608e-07 -4.2253623e-07 2.1923797e-06 -1.3535611e-06 -0.0065577963 0 11544300 -0.0065577982 -0.0065577982 1.3643984e-07 -4.164833e-07 2.1604718e-06 -1.3346689e-06 -0.0065577982 0 11544400 -0.0065578002 -0.0065578002 1.3417644e-07 -4.1057097e-07 2.1293105e-06 -1.3162102e-06 -0.0065578002 0 11544500 -0.0065578021 -0.0065578021 1.3196912e-07 -4.0479493e-07 2.0988736e-06 -1.2981713e-06 -0.0065578021 0 11544596 -0.0065578039 -0.0065578039 1.2990149e-07 -3.9937436e-07 2.0703158e-06 -1.2812369e-06 -0.0065578039 0 Loop time of 43.7057 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655706589572 -0.00655780383349 -0.00655780385214 Force two-norm initial, final = 7.24039e-05 4.31867e-06 Force max component initial, final = 6.99404e-05 1.0943e-06 Final line search alpha, max atom move = 1 1.0943e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.401 | 39.401 | 39.401 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0038 | 1.0038 | 1.0038 | 0.0 | 2.30 Output | 0.0035453 | 0.0035453 | 0.0035453 | 0.0 | 0.01 Modify | 0.031198 | 0.031198 | 0.031198 | 0.0 | 0.07 Other | | 3.266 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11544596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11544596 -0.006551312 -0.006551312 0.0086884504 -0.00049333569 -0.0016099045 0.028168591 -0.006551312 0 11544600 -0.0065513297 -0.0065513297 0.0048717303 -0.001869884 -0.002654236 0.019139311 -0.0065513297 0 11544700 -0.0065513791 -0.0065513791 3.2131911e-07 -4.2026856e-06 1.9177872e-05 -1.4011229e-05 -0.0065513791 0 11544800 -0.0065514104 -0.0065514104 3.7464976e-07 -8.8309643e-07 2.1264782e-05 -1.9257736e-05 -0.0065514104 0 11544900 -0.00655144 -0.00655144 4.4541352e-07 -8.2190831e-07 2.0564005e-05 -1.8405856e-05 -0.00655144 0 11545000 -0.006551468 -0.006551468 5.0751756e-07 -7.6765602e-07 1.989141e-05 -1.7601201e-05 -0.006551468 0 11545100 -0.0065514945 -0.0065514945 5.6175803e-07 -7.1754007e-07 1.9245888e-05 -1.6843074e-05 -0.0065514945 0 11545200 -0.0065515197 -0.0065515197 6.0887156e-07 -6.7122707e-07 1.8626187e-05 -1.6128345e-05 -0.0065515197 0 11545300 -0.0065515435 -0.0065515435 6.4953031e-07 -6.2841463e-07 1.8031125e-05 -1.545412e-05 -0.0065515435 0 11545400 -0.0065515662 -0.0065515662 6.843475e-07 -5.8882523e-07 1.7459582e-05 -1.4817714e-05 -0.0065515662 0 11545500 -0.0065515877 -0.0065515877 7.1388259e-07 -5.5220407e-07 1.6910495e-05 -1.4216643e-05 -0.0065515877 0 11545600 -0.0065516082 -0.0065516082 7.3864589e-07 -5.1831717e-07 1.6382856e-05 -1.3648601e-05 -0.0065516082 0 11545700 -0.0065516277 -0.0065516277 7.5910282e-07 -4.8694963e-07 1.5875708e-05 -1.311145e-05 -0.0065516277 0 11545800 -0.0065516463 -0.0065516463 7.7567783e-07 -4.5790395e-07 1.5388143e-05 -1.2603206e-05 -0.0065516463 0 11545900 -0.006551664 -0.006551664 7.8875787e-07 -4.3099866e-07 1.49193e-05 -1.2122027e-05 -0.006551664 0 11546000 -0.0065516809 -0.0065516809 7.9869565e-07 -4.0606695e-07 1.4468357e-05 -1.1666203e-05 -0.0065516809 0 11546100 -0.0065516971 -0.0065516971 8.0581261e-07 -3.829554e-07 1.4034536e-05 -1.1234143e-05 -0.0065516971 0 11546200 -0.0065517126 -0.0065517126 8.1040159e-07 -3.6152295e-07 1.3617096e-05 -1.0824368e-05 -0.0065517126 0 11546300 -0.0065517274 -0.0065517274 8.1272926e-07 -3.4163982e-07 1.3215331e-05 -1.0435503e-05 -0.0065517274 0 11546400 -0.0065517416 -0.0065517416 8.1303847e-07 -3.2318659e-07 1.2828571e-05 -1.0066269e-05 -0.0065517416 0 11546500 -0.0065517553 -0.0065517553 8.1155015e-07 -3.0605338e-07 1.2456178e-05 -9.7154738e-06 -0.0065517553 0 11546600 -0.0065517683 -0.0065517683 8.0846535e-07 -2.9013901e-07 1.2097542e-05 -9.3820068e-06 -0.0065517683 0 11546700 -0.0065517809 -0.0065517809 8.0396683e-07 -2.7535033e-07 1.1752084e-05 -9.0648336e-06 -0.0065517809 0 11546800 -0.006551793 -0.006551793 7.9822072e-07 -2.6160157e-07 1.1419253e-05 -8.7629895e-06 -0.006551793 0 11546900 -0.0065518046 -0.0065518046 7.9137788e-07 -2.4881371e-07 1.1098522e-05 -8.4755744e-06 -0.0065518046 0 11547000 -0.0065518158 -0.0065518158 7.8357526e-07 -2.3691395e-07 1.0789388e-05 -8.2017485e-06 -0.0065518158 0 11547100 -0.0065518266 -0.0065518266 7.7493709e-07 -2.2583524e-07 1.0491374e-05 -7.9407274e-06 -0.0065518266 0 11547200 -0.006551837 -0.006551837 7.6557601e-07 -2.155157e-07 1.0204022e-05 -7.6917784e-06 -0.006551837 0 11547300 -0.0065518471 -0.0065518471 7.5559397e-07 -2.0589836e-07 9.926897e-06 -7.4542167e-06 -0.0065518471 0 11547400 -0.0065518568 -0.0065518568 7.450833e-07 -1.9693065e-07 9.6595826e-06 -7.227402e-06 -0.0065518568 0 11547500 -0.0065518662 -0.0065518662 7.3412744e-07 -1.885641e-07 9.4016815e-06 -7.010735e-06 -0.0065518662 0 11547600 -0.0065518754 -0.0065518754 7.2280172e-07 -1.8075402e-07 9.1528143e-06 -6.8036552e-06 -0.0065518754 0 11547700 -0.0065518842 -0.0065518842 7.1117415e-07 -1.7345913e-07 8.9126188e-06 -6.6056372e-06 -0.0065518842 0 11547800 -0.0065518927 -0.0065518927 6.9930595e-07 -1.6664138e-07 8.6807486e-06 -6.4161894e-06 -0.0065518927 0 11547900 -0.006551901 -0.006551901 6.8725221e-07 -1.6026562e-07 8.4568726e-06 -6.2348504e-06 -0.006551901 0 11548000 -0.0065519091 -0.0065519091 6.7506243e-07 -1.5429943e-07 8.2406745e-06 -6.0611878e-06 -0.0065519091 0 11548100 -0.0065519169 -0.0065519169 6.6278098e-07 -1.4871285e-07 8.0318518e-06 -5.8947961e-06 -0.0065519169 0 11548200 -0.0065519245 -0.0065519245 6.5044757e-07 -1.4347823e-07 7.8301152e-06 -5.7352942e-06 -0.0065519245 0 11548300 -0.0065519319 -0.0065519319 6.3809769e-07 -1.3857001e-07 7.6351877e-06 -5.5823246e-06 -0.0065519319 0 11548400 -0.006551939 -0.006551939 6.2576295e-07 -1.3396458e-07 7.4468047e-06 -5.4355513e-06 -0.006551939 0 11548500 -0.006551946 -0.006551946 6.1347143e-07 -1.2964015e-07 7.2647127e-06 -5.2946583e-06 -0.006551946 0 11548600 -0.0065519529 -0.0065519529 6.01248e-07 -1.2557656e-07 7.0886692e-06 -5.1593486e-06 -0.0065519529 0 11548700 -0.0065519595 -0.0065519595 5.8911466e-07 -1.2175515e-07 6.9184419e-06 -5.0293428e-06 -0.0065519595 0 11548800 -0.006551966 -0.006551966 5.7709074e-07 -1.181587e-07 6.7538084e-06 -4.9043775e-06 -0.006551966 0 11548900 -0.0065519723 -0.0065519723 5.6519314e-07 -1.1477128e-07 6.5945559e-06 -4.7842052e-06 -0.0065519723 0 11549000 -0.0065519785 -0.0065519785 5.5343663e-07 -1.1157814e-07 6.4404802e-06 -4.6685922e-06 -0.0065519785 0 11549100 -0.0065519845 -0.0065519845 5.4183396e-07 -1.0856565e-07 6.2913859e-06 -4.5573184e-06 -0.0065519845 0 11549200 -0.0065519904 -0.0065519904 5.3039611e-07 -1.0572117e-07 6.1470859e-06 -4.4501764e-06 -0.0065519904 0 11549300 -0.0065519962 -0.0065519962 5.1913242e-07 -1.0303304e-07 6.0074004e-06 -4.3469701e-06 -0.0065519962 0 11549400 -0.0065520018 -0.0065520018 5.0805079e-07 -1.0049044e-07 5.8721576e-06 -4.2475148e-06 -0.0065520018 0 11549500 -0.0065520073 -0.0065520073 4.9715776e-07 -9.8083346e-08 5.7411923e-06 -4.1516357e-06 -0.0065520073 0 11549600 -0.0065520127 -0.0065520127 4.864587e-07 -9.5802492e-08 5.6143465e-06 -4.0591679e-06 -0.0065520127 0 11549700 -0.006552018 -0.006552018 4.7595788e-07 -9.3639281e-08 5.4914684e-06 -3.9699554e-06 -0.006552018 0 11549800 -0.0065520232 -0.0065520232 4.6565863e-07 -9.1585762e-08 5.3724124e-06 -3.8838507e-06 -0.0065520232 0 11549900 -0.0065520283 -0.0065520283 4.5556337e-07 -8.9634542e-08 5.257039e-06 -3.8007143e-06 -0.0065520283 0 11550000 -0.0065520333 -0.0065520333 4.4567377e-07 -8.7778797e-08 5.1452141e-06 -3.720414e-06 -0.0065520333 0 11550100 -0.0065520382 -0.0065520382 4.3599078e-07 -8.6012176e-08 5.0368092e-06 -3.6428247e-06 -0.0065520382 0 11550200 -0.006552043 -0.006552043 4.2651474e-07 -8.4328801e-08 4.9317009e-06 -3.5678279e-06 -0.006552043 0 11550300 -0.0065520477 -0.0065520477 4.1724542e-07 -8.2723215e-08 4.8297708e-06 -3.4953113e-06 -0.0065520477 0 11550400 -0.0065520523 -0.0065520523 4.0818211e-07 -8.1190346e-08 4.7309049e-06 -3.4251683e-06 -0.0065520523 0 11550500 -0.0065520569 -0.0065520569 3.9932362e-07 -7.9725513e-08 4.6349942e-06 -3.3572978e-06 -0.0065520569 0 11550600 -0.0065520613 -0.0065520613 3.9066845e-07 -7.8324339e-08 4.5419337e-06 -3.291604e-06 -0.0065520613 0 11550700 -0.0065520657 -0.0065520657 3.8221468e-07 -7.6982778e-08 4.4516227e-06 -3.2279958e-06 -0.0065520657 0 11550800 -0.00655207 -0.00655207 3.7396015e-07 -7.5697064e-08 4.3639642e-06 -3.1663867e-06 -0.00655207 0 11550900 -0.0065520743 -0.0065520743 3.6590238e-07 -7.4463734e-08 4.2788654e-06 -3.1066945e-06 -0.0065520743 0 11551000 -0.0065520784 -0.0065520784 3.5803873e-07 -7.3279489e-08 4.1962368e-06 -3.0488411e-06 -0.0065520784 0 11551100 -0.0065520825 -0.0065520825 3.5036634e-07 -7.214134e-08 4.1159924e-06 -2.9927521e-06 -0.0065520825 0 11551200 -0.0065520866 -0.0065520866 3.4288217e-07 -7.104647e-08 4.0380498e-06 -2.9383568e-06 -0.0065520866 0 11551300 -0.0065520906 -0.0065520906 3.3558305e-07 -6.9992271e-08 3.9623294e-06 -2.885588e-06 -0.0065520906 0 11551400 -0.0065520945 -0.0065520945 3.2846572e-07 -6.8976311e-08 3.888755e-06 -2.8343815e-06 -0.0065520945 0 11551500 -0.0065520983 -0.0065520983 3.2152679e-07 -6.7996329e-08 3.8172531e-06 -2.7846764e-06 -0.0065520983 0 11551600 -0.0065521021 -0.0065521021 3.1476281e-07 -6.7050226e-08 3.7477531e-06 -2.7364145e-06 -0.0065521021 0 11551700 -0.0065521059 -0.0065521059 3.0817028e-07 -6.6136039e-08 3.6801871e-06 -2.6895403e-06 -0.0065521059 0 11551800 -0.0065521096 -0.0065521096 3.0174565e-07 -6.5251933e-08 3.6144898e-06 -2.6440009e-06 -0.0065521096 0 11551900 -0.0065521132 -0.0065521132 2.9548534e-07 -6.4396209e-08 3.5505982e-06 -2.599746e-06 -0.0065521132 0 11552000 -0.0065521168 -0.0065521168 2.8938576e-07 -6.3567297e-08 3.4884518e-06 -2.5567273e-06 -0.0065521168 0 11552100 -0.0065521203 -0.0065521203 2.834433e-07 -6.2763699e-08 3.4279925e-06 -2.5148989e-06 -0.0065521203 0 11552200 -0.0065521238 -0.0065521238 2.7765438e-07 -6.198404e-08 3.3691641e-06 -2.4742169e-06 -0.0065521238 0 11552300 -0.0065521273 -0.0065521273 2.7201542e-07 -6.1227035e-08 3.3119127e-06 -2.4346394e-06 -0.0065521273 0 11552400 -0.0065521307 -0.0065521307 2.6652286e-07 -6.0491478e-08 3.2561864e-06 -2.3961264e-06 -0.0065521307 0 11552500 -0.006552134 -0.006552134 2.6117315e-07 -5.9776254e-08 3.2019351e-06 -2.3586394e-06 -0.006552134 0 11552600 -0.0065521373 -0.0065521373 2.559628e-07 -5.9080305e-08 3.1491105e-06 -2.3221418e-06 -0.0065521373 0 11552700 -0.0065521406 -0.0065521406 2.5088837e-07 -5.8402661e-08 3.0976664e-06 -2.2865987e-06 -0.0065521406 0 11552800 -0.0065521438 -0.0065521438 2.4594644e-07 -5.7742395e-08 3.047558e-06 -2.2519763e-06 -0.0065521438 0 11552900 -0.006552147 -0.006552147 2.4113362e-07 -5.7098658e-08 2.9987423e-06 -2.2182427e-06 -0.006552147 0 11553000 -0.0065521501 -0.0065521501 2.3644663e-07 -5.6470636e-08 2.9511776e-06 -2.1853671e-06 -0.0065521501 0 11553100 -0.0065521532 -0.0065521532 2.3188219e-07 -5.5857594e-08 2.9048241e-06 -2.1533199e-06 -0.0065521532 0 11553200 -0.0065521563 -0.0065521563 2.2743709e-07 -5.5258817e-08 2.8596431e-06 -2.122073e-06 -0.0065521563 0 11553300 -0.0065521593 -0.0065521593 2.2310819e-07 -5.467366e-08 2.8155976e-06 -2.0915993e-06 -0.0065521593 0 11553400 -0.0065521623 -0.0065521623 2.1889242e-07 -5.4101492e-08 2.7726516e-06 -2.0618729e-06 -0.0065521623 0 11553500 -0.0065521652 -0.0065521652 2.1478674e-07 -5.3541731e-08 2.7307708e-06 -2.0328688e-06 -0.0065521652 0 11553600 -0.0065521682 -0.0065521682 2.107882e-07 -5.2993832e-08 2.6899216e-06 -2.0045632e-06 -0.0065521682 0 11553700 -0.0065521711 -0.0065521711 2.0689388e-07 -5.245731e-08 2.6500721e-06 -1.9769331e-06 -0.0065521711 0 11553800 -0.0065521739 -0.0065521739 2.0310098e-07 -5.1931645e-08 2.6111912e-06 -1.9499567e-06 -0.0065521739 0 11553900 -0.0065521767 -0.0065521767 1.9940669e-07 -5.1416433e-08 2.5732491e-06 -1.9236126e-06 -0.0065521767 0 11554000 -0.0065521795 -0.0065521795 1.9580833e-07 -5.0911216e-08 2.5362169e-06 -1.8978807e-06 -0.0065521795 0 11554100 -0.0065521823 -0.0065521823 1.9230326e-07 -5.0415594e-08 2.5000668e-06 -1.8727415e-06 -0.0065521823 0 11554200 -0.006552185 -0.006552185 1.8888888e-07 -4.9929211e-08 2.464772e-06 -1.8481761e-06 -0.006552185 0 11554300 -0.0065521877 -0.0065521877 1.8556269e-07 -4.94517e-08 2.4303065e-06 -1.8241667e-06 -0.0065521877 0 11554400 -0.0065521904 -0.0065521904 1.8232223e-07 -4.8982735e-08 2.3966453e-06 -1.8006959e-06 -0.0065521904 0 11554500 -0.006552193 -0.006552193 1.7916512e-07 -4.8521994e-08 2.3637643e-06 -1.777747e-06 -0.006552193 0 11554596 -0.0065521955 -0.0065521955 1.7621053e-07 -4.8087156e-08 2.332911e-06 -1.7561922e-06 -0.0065521955 0 Loop time of 43.646 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655131198053 -0.00655219549049 -0.00655219551647 Force two-norm initial, final = 7.68693e-05 5.09747e-06 Force max component initial, final = 7.44143e-05 1.25623e-06 Final line search alpha, max atom move = 1 1.25623e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.11 | 39.11 | 39.11 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9747 | 0.9747 | 0.9747 | 0.0 | 2.23 Output | 0.060504 | 0.060504 | 0.060504 | 0.0 | 0.14 Modify | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.02 Other | | 3.49 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11554596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11554596 -0.0065458889 -0.0065458889 0.0085717633 -0.0013772183 -0.0010296101 0.028122118 -0.0065458889 0 11554600 -0.0065459066 -0.0065459066 0.0048106315 -0.0025187133 -0.0021613288 0.019111937 -0.0065459066 0 11554700 -0.0065459563 -0.0065459563 1.0363062e-06 -1.4728513e-06 2.0699474e-05 -1.6117705e-05 -0.0065459563 0 11554800 -0.0065459879 -0.0065459879 1.0592412e-06 2.9526494e-06 2.1384358e-05 -2.1159284e-05 -0.0065459879 0 11554900 -0.0065460179 -0.0065460179 1.1036823e-06 2.88372e-06 2.0673243e-05 -2.0245916e-05 -0.0065460179 0 11555000 -0.0065460463 -0.0065460463 1.1405795e-06 2.8103291e-06 1.9994332e-05 -1.9382923e-05 -0.0065460463 0 11555100 -0.0065460732 -0.0065460732 1.1706794e-06 2.7383371e-06 1.9343077e-05 -1.8569376e-05 -0.0065460732 0 11555200 -0.0065460988 -0.0065460988 1.1946736e-06 2.6678051e-06 1.8718175e-05 -1.7801959e-05 -0.0065460988 0 11555300 -0.0065461231 -0.0065461231 1.2131909e-06 2.5987707e-06 1.8118404e-05 -1.7077602e-05 -0.0065461231 0 11555400 -0.0065461462 -0.0065461462 1.2268026e-06 2.5312619e-06 1.7542606e-05 -1.639346e-05 -0.0065461462 0 11555500 -0.0065461682 -0.0065461682 1.236028e-06 2.4652981e-06 1.6989685e-05 -1.5746899e-05 -0.0065461682 0 11555600 -0.0065461892 -0.0065461892 1.2413384e-06 2.4008917e-06 1.6458601e-05 -1.5135478e-05 -0.0065461892 0 11555700 -0.0065462092 -0.0065462092 1.243162e-06 2.3380482e-06 1.5948369e-05 -1.4556931e-05 -0.0065462092 0 11555800 -0.0065462284 -0.0065462284 1.2418874e-06 2.2767675e-06 1.5458052e-05 -1.4009158e-05 -0.0065462284 0 11555900 -0.0065462467 -0.0065462467 1.2378672e-06 2.2170444e-06 1.4986763e-05 -1.3490206e-05 -0.0065462467 0 11556000 -0.0065462642 -0.0065462642 1.2314211e-06 2.1588695e-06 1.4533659e-05 -1.2998265e-05 -0.0065462642 0 11556100 -0.006546281 -0.006546281 1.2228389e-06 2.1022292e-06 1.4097937e-05 -1.2531649e-05 -0.006546281 0 11556200 -0.0065462971 -0.0065462971 1.2123832e-06 2.047107e-06 1.3678837e-05 -1.2088794e-05 -0.0065462971 0 11556300 -0.0065463125 -0.0065463125 1.2002917e-06 1.9934835e-06 1.3275635e-05 -1.1668243e-05 -0.0065463125 0 11556400 -0.0065463273 -0.0065463273 1.1867794e-06 1.9413366e-06 1.2887641e-05 -1.126864e-05 -0.0065463273 0 11556500 -0.0065463416 -0.0065463416 1.1720408e-06 1.8906426e-06 1.2514202e-05 -1.0888722e-05 -0.0065463416 0 11556600 -0.0065463553 -0.0065463553 1.1562515e-06 1.8413756e-06 1.2154693e-05 -1.0527314e-05 -0.0065463553 0 11556700 -0.0065463686 -0.0065463686 1.1395701e-06 1.7935087e-06 1.180852e-05 -1.0183319e-05 -0.0065463686 0 11556800 -0.0065463813 -0.0065463813 1.1221395e-06 1.7470136e-06 1.1475119e-05 -9.8557146e-06 -0.0065463813 0 11556900 -0.0065463936 -0.0065463936 1.1040884e-06 1.7018613e-06 1.1153951e-05 -9.5435471e-06 -0.0065463936 0 11557000 -0.0065464055 -0.0065464055 1.0855327e-06 1.6580217e-06 1.0844502e-05 -9.2459258e-06 -0.0065464055 0 11557100 -0.006546417 -0.006546417 1.0665765e-06 1.6154647e-06 1.0546284e-05 -8.9620188e-06 -0.006546417 0 11557200 -0.0065464281 -0.0065464281 1.047313e-06 1.5741594e-06 1.0258828e-05 -8.6910488e-06 -0.0065464281 0 11557300 -0.0065464389 -0.0065464389 1.0278259e-06 1.534075e-06 9.981692e-06 -8.4322892e-06 -0.0065464389 0 11557400 -0.0065464494 -0.0065464494 1.00819e-06 1.4951803e-06 9.7144497e-06 -8.18506e-06 -0.0065464494 0 11557500 -0.0065464595 -0.0065464595 9.8847192e-07 1.4574445e-06 9.4566964e-06 -7.9487252e-06 -0.0065464595 0 11557600 -0.0065464693 -0.0065464693 9.6873109e-07 1.4208367e-06 9.2080454e-06 -7.7226889e-06 -0.0065464693 0 11557700 -0.0065464788 -0.0065464788 9.4902023e-07 1.3853262e-06 8.9681276e-06 -7.5063931e-06 -0.0065464788 0 11557800 -0.0065464881 -0.0065464881 9.2938605e-07 1.3508826e-06 8.7365903e-06 -7.2993147e-06 -0.0065464881 0 11557900 -0.0065464971 -0.0065464971 9.098698e-07 1.3174759e-06 8.5130968e-06 -7.1009633e-06 -0.0065464971 0 11558000 -0.0065465059 -0.0065465059 8.9050773e-07 1.2850766e-06 8.2973252e-06 -6.9108786e-06 -0.0065465059 0 11558100 -0.0065465145 -0.0065465145 8.713316e-07 1.2536554e-06 8.088968e-06 -6.7286286e-06 -0.0065465145 0 11558200 -0.0065465228 -0.0065465228 8.5236912e-07 1.2231838e-06 7.8877314e-06 -6.5538078e-06 -0.0065465228 0 11558300 -0.0065465309 -0.0065465309 8.3364426e-07 1.1936336e-06 7.6933341e-06 -6.3860349e-06 -0.0065465309 0 11558400 -0.0065465388 -0.0065465388 8.1517771e-07 1.1649771e-06 7.5055075e-06 -6.2249515e-06 -0.0065465388 0 11558500 -0.0065465466 -0.0065465466 7.969871e-07 1.1371875e-06 7.3239945e-06 -6.0702207e-06 -0.0065465466 0 11558600 -0.0065465541 -0.0065465541 7.7908738e-07 1.1102383e-06 7.1485492e-06 -5.9215254e-06 -0.0065465541 0 11558700 -0.0065465615 -0.0065465615 7.61491e-07 1.0841037e-06 6.9789362e-06 -5.7785669e-06 -0.0065465615 0 11558800 -0.0065465687 -0.0065465687 7.4420823e-07 1.0587586e-06 6.8149303e-06 -5.6410641e-06 -0.0065465687 0 11558900 -0.0065465758 -0.0065465758 7.2724736e-07 1.0341783e-06 6.6563159e-06 -5.5087521e-06 -0.0065465758 0 11559000 -0.0065465827 -0.0065465827 7.1061487e-07 1.0103389e-06 6.5028865e-06 -5.3813809e-06 -0.0065465827 0 11559100 -0.0065465895 -0.0065465895 6.9431565e-07 9.8721717e-07 6.3544446e-06 -5.2587149e-06 -0.0065465895 0 11559200 -0.0065465961 -0.0065465961 6.7835319e-07 9.6479039e-07 6.2108008e-06 -5.1405317e-06 -0.0065465961 0 11559300 -0.0065466026 -0.0065466026 6.6272963e-07 9.4303651e-07 6.0717738e-06 -5.0266214e-06 -0.0065466026 0 11559400 -0.006546609 -0.006546609 6.4744603e-07 9.2193409e-07 5.9371896e-06 -4.9167856e-06 -0.006546609 0 11559500 -0.0065466153 -0.0065466153 6.3250239e-07 9.0146231e-07 5.8068819e-06 -4.810837e-06 -0.0065466153 0 11559600 -0.0065466214 -0.0065466214 6.1789787e-07 8.8160095e-07 5.680691e-06 -4.7085983e-06 -0.0065466214 0 11559700 -0.0065466274 -0.0065466274 6.0363075e-07 8.6233037e-07 5.5584638e-06 -4.6099019e-06 -0.0065466274 0 11559800 -0.0065466333 -0.0065466333 5.8969869e-07 8.4363157e-07 5.4400538e-06 -4.5145893e-06 -0.0065466333 0 11559900 -0.0065466392 -0.0065466392 5.7609868e-07 8.2548607e-07 5.3253201e-06 -4.4225101e-06 -0.0065466392 0 11560000 -0.0065466449 -0.0065466449 5.6282719e-07 8.0787597e-07 5.2141279e-06 -4.3335223e-06 -0.0065466449 0 11560100 -0.0065466505 -0.0065466505 5.4988023e-07 7.9078394e-07 5.1063478e-06 -4.2474911e-06 -0.0065466505 0 11560200 -0.006546656 -0.006546656 5.3725337e-07 7.7419317e-07 5.0018555e-06 -4.1642886e-06 -0.006546656 0 11560300 -0.0065466614 -0.0065466614 5.2494187e-07 7.5808739e-07 4.9005319e-06 -4.0837937e-06 -0.0065466614 0 11560400 -0.0065466668 -0.0065466668 5.1294071e-07 7.4245087e-07 4.8022626e-06 -4.0058913e-06 -0.0065466668 0 11560500 -0.006546672 -0.006546672 5.0124457e-07 7.2726834e-07 4.7069379e-06 -3.9304725e-06 -0.006546672 0 11560600 -0.0065466772 -0.0065466772 4.8984795e-07 7.1252505e-07 4.6144523e-06 -3.8574335e-06 -0.0065466772 0 11560700 -0.0065466823 -0.0065466823 4.7874519e-07 6.9820672e-07 4.5247047e-06 -3.7866759e-06 -0.0065466823 0 11560800 -0.0065466873 -0.0065466873 4.6793049e-07 6.8429952e-07 4.4375979e-06 -3.718106e-06 -0.0065466873 0 11560900 -0.0065466923 -0.0065466923 4.5739795e-07 6.7079012e-07 4.3530386e-06 -3.6516349e-06 -0.0065466923 0 11561000 -0.0065466972 -0.0065466972 4.4714159e-07 6.5766558e-07 4.2709371e-06 -3.5871779e-06 -0.0065466972 0 11561100 -0.006546702 -0.006546702 4.3715538e-07 6.4491341e-07 4.1912073e-06 -3.5246545e-06 -0.006546702 0 11561200 -0.0065467067 -0.0065467067 4.2743327e-07 6.3252154e-07 4.1137664e-06 -3.4639881e-06 -0.0065467067 0 11561300 -0.0065467114 -0.0065467114 4.179692e-07 6.2047828e-07 4.0385349e-06 -3.4051056e-06 -0.0065467114 0 11561400 -0.006546716 -0.006546716 4.087571e-07 6.0877235e-07 3.9654363e-06 -3.3479374e-06 -0.006546716 0 11561500 -0.0065467206 -0.0065467206 3.9979093e-07 5.9739284e-07 3.8943972e-06 -3.2924172e-06 -0.0065467206 0 11561600 -0.0065467251 -0.0065467251 3.9106473e-07 5.8632922e-07 3.8253469e-06 -3.2384819e-06 -0.0065467251 0 11561700 -0.0065467295 -0.0065467295 3.8257254e-07 5.755713e-07 3.7582174e-06 -3.1860711e-06 -0.0065467295 0 11561800 -0.0065467339 -0.0065467339 3.7430848e-07 5.6510924e-07 3.6929434e-06 -3.1351273e-06 -0.0065467339 0 11561900 -0.0065467382 -0.0065467382 3.6626673e-07 5.5493352e-07 3.6294622e-06 -3.0855955e-06 -0.0065467382 0 11562000 -0.0065467425 -0.0065467425 3.5844154e-07 5.4503496e-07 3.5677131e-06 -3.0374235e-06 -0.0065467425 0 11562100 -0.0065467467 -0.0065467467 3.5082728e-07 5.3540469e-07 3.5076381e-06 -2.990561e-06 -0.0065467467 0 11562200 -0.0065467509 -0.0065467509 3.4341838e-07 5.2603412e-07 3.4491813e-06 -2.9449602e-06 -0.0065467509 0 11562300 -0.006546755 -0.006546755 3.3620938e-07 5.1691499e-07 3.3922886e-06 -2.9005755e-06 -0.006546755 0 11562400 -0.006546759 -0.006546759 3.2919489e-07 5.0803928e-07 3.3369084e-06 -2.857363e-06 -0.006546759 0 11562500 -0.006546763 -0.006546763 3.2236966e-07 4.9939928e-07 3.2829907e-06 -2.815281e-06 -0.006546763 0 11562600 -0.006546767 -0.006546767 3.1572852e-07 4.9098751e-07 3.2304874e-06 -2.7742894e-06 -0.006546767 0 11562700 -0.0065467709 -0.0065467709 3.0926641e-07 4.8279676e-07 3.1793523e-06 -2.7343499e-06 -0.0065467709 0 11562800 -0.0065467748 -0.0065467748 3.0297839e-07 4.7482007e-07 3.1295409e-06 -2.6954258e-06 -0.0065467748 0 11562900 -0.0065467787 -0.0065467787 2.9685962e-07 4.670507e-07 3.0810103e-06 -2.6574821e-06 -0.0065467787 0 11563000 -0.0065467825 -0.0065467825 2.9090538e-07 4.5948217e-07 3.033719e-06 -2.620485e-06 -0.0065467825 0 11563100 -0.0065467862 -0.0065467862 2.8511104e-07 4.5210818e-07 2.9876274e-06 -2.5844025e-06 -0.0065467862 0 11563200 -0.0065467899 -0.0065467899 2.794721e-07 4.4492268e-07 2.942697e-06 -2.5492034e-06 -0.0065467899 0 11563300 -0.0065467936 -0.0065467936 2.7398417e-07 4.379198e-07 2.8988909e-06 -2.5148582e-06 -0.0065467936 0 11563400 -0.0065467972 -0.0065467972 2.6864295e-07 4.3109389e-07 2.8561735e-06 -2.4813385e-06 -0.0065467972 0 11563500 -0.0065468008 -0.0065468008 2.6344428e-07 4.2443948e-07 2.8145103e-06 -2.448617e-06 -0.0065468008 0 11563600 -0.0065468044 -0.0065468044 2.5838407e-07 4.1795129e-07 2.7738684e-06 -2.4166675e-06 -0.0065468044 0 11563700 -0.0065468079 -0.0065468079 2.5345837e-07 4.1162421e-07 2.7342158e-06 -2.3854649e-06 -0.0065468079 0 11563800 -0.0065468114 -0.0065468114 2.4866331e-07 4.0545333e-07 2.6955216e-06 -2.354985e-06 -0.0065468114 0 11563900 -0.0065468148 -0.0065468148 2.4399515e-07 3.9943384e-07 2.6577564e-06 -2.3252048e-06 -0.0065468148 0 11564000 -0.0065468183 -0.0065468183 2.394502e-07 3.9356119e-07 2.6208912e-06 -2.2961018e-06 -0.0065468183 0 11564100 -0.0065468216 -0.0065468216 2.3502496e-07 3.878309e-07 2.5848987e-06 -2.2676547e-06 -0.0065468216 0 11564200 -0.006546825 -0.006546825 2.3071593e-07 3.8223868e-07 2.5497521e-06 -2.239843e-06 -0.006546825 0 11564300 -0.0065468283 -0.0065468283 2.2651978e-07 3.7678037e-07 2.5154258e-06 -2.2126468e-06 -0.0065468283 0 11564400 -0.0065468316 -0.0065468316 2.2243324e-07 3.7145198e-07 2.4818949e-06 -2.1860471e-06 -0.0065468316 0 11564500 -0.0065468349 -0.0065468349 2.1845311e-07 3.662496e-07 2.4491354e-06 -2.1600257e-06 -0.0065468349 0 11564596 -0.006546838 -0.006546838 2.1472947e-07 3.613704e-07 2.4183907e-06 -2.1355727e-06 -0.006546838 0 Loop time of 43.6429 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654588890894 -0.00654683791838 -0.00654683795047 Force two-norm initial, final = 7.68185e-05 5.66516e-06 Force max component initial, final = 7.43325e-05 1.34868e-06 Final line search alpha, max atom move = 1 1.34868e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.559 | 39.559 | 39.559 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79567 | 0.79567 | 0.79567 | 0.0 | 1.82 Output | 0.044197 | 0.044197 | 0.044197 | 0.0 | 0.10 Modify | 0.031185 | 0.031185 | 0.031185 | 0.0 | 0.07 Other | | 3.213 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11564596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11564596 -0.0065410034 -0.0065410034 0.0080627539 -0.0019170853 -0.00061462788 0.026719975 -0.0065410034 0 11564600 -0.0065410194 -0.0065410194 0.0045293623 -0.0028339607 -0.0017414688 0.018163516 -0.0065410194 0 11564700 -0.0065410649 -0.0065410649 1.695547e-06 1.3602745e-06 2.0233735e-05 -1.6507369e-05 -0.0065410649 0 11564800 -0.0065410942 -0.0065410942 1.6850445e-06 6.1905648e-06 2.00263e-05 -2.1161731e-05 -0.0065410942 0 11564900 -0.0065411219 -0.0065411219 1.6981113e-06 6.0103672e-06 1.9363927e-05 -2.027996e-05 -0.0065411219 0 11565000 -0.0065411483 -0.0065411483 1.705566e-06 5.8290871e-06 1.8733553e-05 -1.9445942e-05 -0.0065411483 0 11565100 -0.0065411733 -0.0065411733 1.7080197e-06 5.6540426e-06 1.8128786e-05 -1.8658769e-05 -0.0065411733 0 11565200 -0.0065411972 -0.0065411972 1.7060396e-06 5.4850414e-06 1.7548421e-05 -1.7915343e-05 -0.0065411972 0 11565300 -0.0065412199 -0.0065412199 1.7001392e-06 5.3218791e-06 1.6991331e-05 -1.7212792e-05 -0.0065412199 0 11565400 -0.0065412416 -0.0065412416 1.6907835e-06 5.1643566e-06 1.6456448e-05 -1.6548455e-05 -0.0065412416 0 11565500 -0.0065412623 -0.0065412623 1.6783931e-06 5.0122802e-06 1.5942762e-05 -1.5919863e-05 -0.0065412623 0 11565600 -0.006541282 -0.006541282 1.6633482e-06 4.8654614e-06 1.5449313e-05 -1.5324729e-05 -0.006541282 0 11565700 -0.006541301 -0.006541301 1.6459926e-06 4.7237174e-06 1.4975189e-05 -1.4760929e-05 -0.006541301 0 11565800 -0.0065413191 -0.0065413191 1.6266365e-06 4.5868707e-06 1.4519527e-05 -1.4226488e-05 -0.0065413191 0 11565900 -0.0065413365 -0.0065413365 1.6055598e-06 4.4547492e-06 1.4081507e-05 -1.3719576e-05 -0.0065413365 0 11566000 -0.0065413532 -0.0065413532 1.5830152e-06 4.327186e-06 1.3660348e-05 -1.3238488e-05 -0.0065413532 0 11566100 -0.0065413692 -0.0065413692 1.5592298e-06 4.2040196e-06 1.3255309e-05 -1.278164e-05 -0.0065413692 0 11566200 -0.0065413847 -0.0065413847 1.5344084e-06 4.0850934e-06 1.2865688e-05 -1.2347556e-05 -0.0065413847 0 11566300 -0.0065413995 -0.0065413995 1.5087348e-06 3.9702561e-06 1.2490813e-05 -1.1934865e-05 -0.0065413995 0 11566400 -0.0065414138 -0.0065414138 1.4823741e-06 3.8593613e-06 1.2130047e-05 -1.1542286e-05 -0.0065414138 0 11566500 -0.0065414276 -0.0065414276 1.4554742e-06 3.7522674e-06 1.1782785e-05 -1.116863e-05 -0.0065414276 0 11566600 -0.0065414409 -0.0065414409 1.4281676e-06 3.6488377e-06 1.1448448e-05 -1.0812783e-05 -0.0065414409 0 11566700 -0.0065414538 -0.0065414538 1.4005726e-06 3.54894e-06 1.1126488e-05 -1.047371e-05 -0.0065414538 0 11566800 -0.0065414663 -0.0065414663 1.3727949e-06 3.4524469e-06 1.0816379e-05 -1.0150441e-05 -0.0065414663 0 11566900 -0.0065414783 -0.0065414783 1.3449282e-06 3.359235e-06 1.0517624e-05 -9.8420744e-06 -0.0065414783 0 11567000 -0.00654149 -0.00654149 1.3170559e-06 3.2691855e-06 1.0229746e-05 -9.547764e-06 -0.00654149 0 11567100 -0.0065415013 -0.0065415013 1.289252e-06 3.1821838e-06 9.9522928e-06 -9.2667205e-06 -0.0065415013 0 11567200 -0.0065415123 -0.0065415123 1.2615817e-06 3.0981192e-06 9.6848311e-06 -8.9982053e-06 -0.0065415123 0 11567300 -0.0065415229 -0.0065415229 1.2341021e-06 3.0168851e-06 9.4269486e-06 -8.7415273e-06 -0.0065415229 0 11567400 -0.0065415333 -0.0065415333 1.2068636e-06 2.9383785e-06 9.1782516e-06 -8.4960392e-06 -0.0065415333 0 11567500 -0.0065415434 -0.0065415434 1.1799101e-06 2.8625004e-06 8.9383646e-06 -8.2611348e-06 -0.0065415434 0 11567600 -0.0065415532 -0.0065415532 1.1532795e-06 2.7891552e-06 8.7069289e-06 -8.0362457e-06 -0.0065415532 0 11567700 -0.0065415628 -0.0065415628 1.1270046e-06 2.7182509e-06 8.483602e-06 -7.8208391e-06 -0.0065415628 0 11567800 -0.0065415721 -0.0065415721 1.1011135e-06 2.6496987e-06 8.268057e-06 -7.6144151e-06 -0.0065415721 0 11567900 -0.0065415811 -0.0065415811 1.07563e-06 2.5834131e-06 8.0599812e-06 -7.4165044e-06 -0.0065415811 0 11568000 -0.00654159 -0.00654159 1.050574e-06 2.5193119e-06 7.8590763e-06 -7.2266662e-06 -0.00654159 0 11568100 -0.0065415987 -0.0065415987 1.0259621e-06 2.4573159e-06 7.6650567e-06 -7.0444864e-06 -0.0065415987 0 11568200 -0.0065416071 -0.0065416071 1.0018076e-06 2.3973486e-06 7.4776498e-06 -6.8695757e-06 -0.0065416071 0 11568300 -0.0065416154 -0.0065416154 9.7812114e-07 2.3393365e-06 7.2965948e-06 -6.7015679e-06 -0.0065416154 0 11568400 -0.0065416235 -0.0065416235 9.5491088e-07 2.283209e-06 7.1216421e-06 -6.5401185e-06 -0.0065416235 0 11568500 -0.0065416314 -0.0065416314 9.321827e-07 2.2288978e-06 6.9525533e-06 -6.384903e-06 -0.0065416314 0 11568600 -0.0065416391 -0.0065416391 9.0994048e-07 2.1763374e-06 6.7890999e-06 -6.2356159e-06 -0.0065416391 0 11568700 -0.0065416467 -0.0065416467 8.8818637e-07 2.1254647e-06 6.6310637e-06 -6.0919693e-06 -0.0065416467 0 11568800 -0.0065416542 -0.0065416542 8.6692092e-07 2.0762188e-06 6.4782355e-06 -5.9536915e-06 -0.0065416542 0 11568900 -0.0065416615 -0.0065416615 8.4614328e-07 2.0285413e-06 6.3304152e-06 -5.8205266e-06 -0.0065416615 0 11569000 -0.0065416686 -0.0065416686 8.2585139e-07 1.9823759e-06 6.1874111e-06 -5.6922328e-06 -0.0065416686 0 11569100 -0.0065416757 -0.0065416757 8.0604208e-07 1.9376683e-06 6.0490398e-06 -5.5685819e-06 -0.0065416757 0 11569200 -0.0065416826 -0.0065416826 7.8671124e-07 1.8943666e-06 5.9151255e-06 -5.4493583e-06 -0.0065416826 0 11569300 -0.0065416893 -0.0065416893 7.6785394e-07 1.8524204e-06 5.7854997e-06 -5.3343583e-06 -0.0065416893 0 11569400 -0.006541696 -0.006541696 7.4946449e-07 1.8117814e-06 5.6600012e-06 -5.2233892e-06 -0.006541696 0 11569500 -0.0065417025 -0.0065417025 7.315366e-07 1.7724032e-06 5.5384754e-06 -5.1162688e-06 -0.0065417025 0 11569600 -0.006541709 -0.006541709 7.1406346e-07 1.7342411e-06 5.420774e-06 -5.0128247e-06 -0.006541709 0 11569700 -0.0065417153 -0.0065417153 6.9703777e-07 1.6972519e-06 5.3067549e-06 -4.9128935e-06 -0.0065417153 0 11569800 -0.0065417215 -0.0065417215 6.8045189e-07 1.6613943e-06 5.196282e-06 -4.8163207e-06 -0.0065417215 0 11569900 -0.0065417277 -0.0065417277 6.6429781e-07 1.6266284e-06 5.0892247e-06 -4.7229596e-06 -0.0065417277 0 11570000 -0.0065417337 -0.0065417337 6.4856732e-07 1.5929157e-06 4.9854576e-06 -4.6326713e-06 -0.0065417337 0 11570100 -0.0065417397 -0.0065417397 6.3325196e-07 1.5602194e-06 4.8848605e-06 -4.5453241e-06 -0.0065417397 0 11570200 -0.0065417455 -0.0065417455 6.1834314e-07 1.5285039e-06 4.7873182e-06 -4.4607928e-06 -0.0065417455 0 11570300 -0.0065417513 -0.0065417513 6.0383213e-07 1.497735e-06 4.6927201e-06 -4.3789587e-06 -0.0065417513 0 11570400 -0.006541757 -0.006541757 5.8971015e-07 1.4678797e-06 4.6009598e-06 -4.2997091e-06 -0.006541757 0 11570500 -0.0065417626 -0.0065417626 5.7596835e-07 1.4389064e-06 4.5119356e-06 -4.222937e-06 -0.0065417626 0 11570600 -0.0065417682 -0.0065417682 5.6259787e-07 1.4107845e-06 4.4255495e-06 -4.1485404e-06 -0.0065417682 0 11570700 -0.0065417736 -0.0065417736 5.4958988e-07 1.3834846e-06 4.3417076e-06 -4.0764226e-06 -0.0065417736 0 11570800 -0.006541779 -0.006541779 5.3693555e-07 1.3569785e-06 4.2603197e-06 -4.0064915e-06 -0.006541779 0 11570900 -0.0065417844 -0.0065417844 5.2462615e-07 1.3312389e-06 4.181299e-06 -3.9386595e-06 -0.0065417844 0 11571000 -0.0065417896 -0.0065417896 5.1265298e-07 1.3062396e-06 4.1045625e-06 -3.8728431e-06 -0.0065417896 0 11571100 -0.0065417948 -0.0065417948 5.0100745e-07 1.2819554e-06 4.03003e-06 -3.808963e-06 -0.0065417948 0 11571200 -0.0065417999 -0.0065417999 4.8968109e-07 1.2583619e-06 3.9576248e-06 -3.7469434e-06 -0.0065417999 0 11571300 -0.006541805 -0.006541805 4.7866551e-07 1.2354358e-06 3.887273e-06 -3.6867122e-06 -0.006541805 0 11571400 -0.00654181 -0.00654181 4.6795247e-07 1.2131544e-06 3.8189036e-06 -3.6282006e-06 -0.00654181 0 11571500 -0.0065418149 -0.0065418149 4.5753385e-07 1.1914962e-06 3.7524484e-06 -3.571343e-06 -0.0065418149 0 11571600 -0.0065418198 -0.0065418198 4.4740169e-07 1.1704402e-06 3.6878418e-06 -3.5160769e-06 -0.0065418198 0 11571700 -0.0065418246 -0.0065418246 4.3754816e-07 1.1499662e-06 3.6250207e-06 -3.4623425e-06 -0.0065418246 0 11571800 -0.0065418294 -0.0065418294 4.2796557e-07 1.1300549e-06 3.5639245e-06 -3.4100827e-06 -0.0065418294 0 11571900 -0.0065418341 -0.0065418341 4.1864642e-07 1.1106875e-06 3.5044948e-06 -3.3592431e-06 -0.0065418341 0 11572000 -0.0065418388 -0.0065418388 4.0958334e-07 1.0918461e-06 3.4466755e-06 -3.3097716e-06 -0.0065418388 0 11572100 -0.0065418434 -0.0065418434 4.0076916e-07 1.0735133e-06 3.3904126e-06 -3.2616184e-06 -0.0065418434 0 11572200 -0.006541848 -0.006541848 3.9219681e-07 1.0556724e-06 3.3356541e-06 -3.2147361e-06 -0.006541848 0 11572300 -0.0065418525 -0.0065418525 3.8385944e-07 1.0383073e-06 3.28235e-06 -3.169079e-06 -0.0065418525 0 11572400 -0.006541857 -0.006541857 3.7575035e-07 1.0214025e-06 3.2304523e-06 -3.1246037e-06 -0.006541857 0 11572500 -0.0065418614 -0.0065418614 3.6786298e-07 1.0049429e-06 3.1799145e-06 -3.0812685e-06 -0.0065418614 0 11572600 -0.0065418658 -0.0065418658 3.6019095e-07 9.8891427e-07 3.1306921e-06 -3.0390336e-06 -0.0065418658 0 11572700 -0.0065418701 -0.0065418701 3.5272806e-07 9.7330258e-07 3.0827422e-06 -2.9978606e-06 -0.0065418701 0 11572800 -0.0065418744 -0.0065418744 3.4546824e-07 9.5809447e-07 3.0360233e-06 -2.9577131e-06 -0.0065418744 0 11572900 -0.0065418786 -0.0065418786 3.384056e-07 9.43277e-07 2.9904957e-06 -2.9185559e-06 -0.0065418786 0 11573000 -0.0065418828 -0.0065418828 3.315344e-07 9.2883773e-07 2.946121e-06 -2.8803556e-06 -0.0065418828 0 11573100 -0.006541887 -0.006541887 3.2484905e-07 9.1476464e-07 2.9028623e-06 -2.8430797e-06 -0.006541887 0 11573200 -0.0065418911 -0.0065418911 3.1834412e-07 9.0104613e-07 2.8606838e-06 -2.8066975e-06 -0.0065418911 0 11573300 -0.0065418952 -0.0065418952 3.1201434e-07 8.8767105e-07 2.8195513e-06 -2.7711793e-06 -0.0065418952 0 11573400 -0.0065418992 -0.0065418992 3.0585456e-07 8.746286e-07 2.7794317e-06 -2.7364967e-06 -0.0065418992 0 11573500 -0.0065419033 -0.0065419033 2.9985979e-07 8.6190839e-07 2.7402932e-06 -2.7026222e-06 -0.0065419033 0 11573600 -0.0065419072 -0.0065419072 2.9402519e-07 8.4950038e-07 2.702105e-06 -2.6695298e-06 -0.0065419072 0 11573700 -0.0065419112 -0.0065419112 2.8834606e-07 8.373949e-07 2.6648375e-06 -2.6371942e-06 -0.0065419112 0 11573800 -0.0065419151 -0.0065419151 2.8281781e-07 8.255826e-07 2.628462e-06 -2.6055912e-06 -0.0065419151 0 11573900 -0.0065419189 -0.0065419189 2.7743601e-07 8.1405448e-07 2.5929512e-06 -2.5746976e-06 -0.0065419189 0 11574000 -0.0065419228 -0.0065419228 2.7219636e-07 8.0280183e-07 2.5582782e-06 -2.544491e-06 -0.0065419228 0 11574100 -0.0065419266 -0.0065419266 2.6709465e-07 7.9181625e-07 2.5244177e-06 -2.51495e-06 -0.0065419266 0 11574200 -0.0065419303 -0.0065419303 2.6212685e-07 7.8108964e-07 2.4913447e-06 -2.4860538e-06 -0.0065419303 0 11574300 -0.0065419341 -0.0065419341 2.57289e-07 7.7061417e-07 2.4590354e-06 -2.4577826e-06 -0.0065419341 0 11574400 -0.0065419378 -0.0065419378 2.525773e-07 7.6038229e-07 2.4274669e-06 -2.4301173e-06 -0.0065419378 0 11574500 -0.0065419414 -0.0065419414 2.4798803e-07 7.503867e-07 2.3966168e-06 -2.4030394e-06 -0.0065419414 0 11574596 -0.0065419449 -0.0065419449 2.4369418e-07 7.4100669e-07 2.3676568e-06 -2.3775809e-06 -0.0065419449 0 Loop time of 43.898 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654100335876 -0.00654194487398 -0.00654194491021 Force two-norm initial, final = 7.31377e-05 6.01888e-06 Force max component initial, final = 7.0666e-05 1.37942e-06 Final line search alpha, max atom move = 1 1.37942e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.773 | 39.773 | 39.773 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98772 | 0.98772 | 0.98772 | 0.0 | 2.25 Output | 0.01972 | 0.01972 | 0.01972 | 0.0 | 0.04 Modify | 0.092518 | 0.092518 | 0.092518 | 0.0 | 0.21 Other | | 3.025 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11574596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11574596 -0.006541624 -0.006541624 0.0004588334 6.4455475e-05 0.00027175637 0.0010402883 -0.006541624 0 11574600 -0.0065416242 -0.0065416242 0.00025855422 -3.7097456e-05 0.00012870387 0.00068405623 -0.0065416242 0 11574700 -0.0065416281 -0.0065416281 3.8695708e-07 6.2259746e-07 3.1607251e-06 -2.6224513e-06 -0.0065416281 0 11574800 -0.006541632 -0.006541632 3.7739266e-07 9.4064158e-07 2.9591815e-06 -2.7676451e-06 -0.006541632 0 11574900 -0.0065416358 -0.0065416358 3.6891164e-07 9.2546089e-07 2.9103061e-06 -2.7290321e-06 -0.0065416358 0 11575000 -0.0065416395 -0.0065416395 3.6067534e-07 9.1001223e-07 2.8633702e-06 -2.6913564e-06 -0.0065416395 0 11575100 -0.0065416433 -0.0065416433 3.5267585e-07 8.9498602e-07 2.8177168e-06 -2.6546752e-06 -0.0065416433 0 11575200 -0.006541647 -0.006541647 3.4490608e-07 8.8037e-07 2.7733009e-06 -2.6189526e-06 -0.006541647 0 11575300 -0.0065416507 -0.0065416507 3.3735915e-07 8.6615059e-07 2.7300811e-06 -2.5841542e-06 -0.0065416507 0 11575400 -0.0065416543 -0.0065416543 3.3002836e-07 8.5231472e-07 2.6880174e-06 -2.5502471e-06 -0.0065416543 0 11575500 -0.0065416579 -0.0065416579 3.2290717e-07 8.3884974e-07 2.6470715e-06 -2.5171997e-06 -0.0065416579 0 11575600 -0.0065416615 -0.0065416615 3.1598923e-07 8.2574352e-07 2.6072062e-06 -2.484982e-06 -0.0065416615 0 11575700 -0.006541665 -0.006541665 3.0926838e-07 8.129843e-07 2.568386e-06 -2.4535651e-06 -0.006541665 0 11575800 -0.0065416685 -0.0065416685 3.0273863e-07 8.0056081e-07 2.5305764e-06 -2.4229214e-06 -0.0065416685 0 11575900 -0.006541672 -0.006541672 2.9639415e-07 7.8846213e-07 2.4937445e-06 -2.3930242e-06 -0.006541672 0 11576000 -0.0065416755 -0.0065416755 2.9022929e-07 7.7667777e-07 2.4578584e-06 -2.3638483e-06 -0.0065416755 0 11576100 -0.0065416789 -0.0065416789 2.8423854e-07 7.6519757e-07 2.4228873e-06 -2.3353692e-06 -0.0065416789 0 11576200 -0.0065416823 -0.0065416823 2.7841659e-07 7.540118e-07 2.3888017e-06 -2.3075637e-06 -0.0065416823 0 11576300 -0.0065416857 -0.0065416857 2.7275828e-07 7.43111e-07 2.3555731e-06 -2.2804092e-06 -0.0065416857 0 11576400 -0.006541689 -0.006541689 2.6725857e-07 7.3248611e-07 2.323174e-06 -2.2538844e-06 -0.006541689 0 11576500 -0.0065416923 -0.0065416923 2.6191261e-07 7.2212834e-07 2.2915779e-06 -2.2279685e-06 -0.0065416923 0 11576600 -0.0065416956 -0.0065416956 2.5671566e-07 7.1202924e-07 2.2607594e-06 -2.2026417e-06 -0.0065416956 0 11576700 -0.0065416989 -0.0065416989 2.5166317e-07 7.0218066e-07 2.2306938e-06 -2.177885e-06 -0.0065416989 0 11576800 -0.0065417021 -0.0065417021 2.4675069e-07 6.9257473e-07 2.2013575e-06 -2.1536801e-06 -0.0065417021 0 11576900 -0.0065417053 -0.0065417053 2.4197393e-07 6.8320384e-07 2.1727274e-06 -2.1300095e-06 -0.0065417053 0 11577000 -0.0065417085 -0.0065417085 2.373287e-07 6.7406068e-07 2.1447816e-06 -2.1068562e-06 -0.0065417085 0 11577100 -0.0065417117 -0.0065417117 2.32811e-07 6.6513818e-07 2.1174988e-06 -2.084204e-06 -0.0065417117 0 11577200 -0.0065417148 -0.0065417148 2.2841689e-07 6.564295e-07 2.0908585e-06 -2.0620373e-06 -0.0065417148 0 11577300 -0.0065417179 -0.0065417179 2.2414259e-07 6.4792807e-07 2.0648409e-06 -2.0403412e-06 -0.0065417179 0 11577400 -0.006541721 -0.006541721 2.1998442e-07 6.3962751e-07 2.0394268e-06 -2.019101e-06 -0.006541721 0 11577500 -0.0065417241 -0.0065417241 2.1593885e-07 6.3152171e-07 2.0145978e-06 -1.998303e-06 -0.0065417241 0 11577600 -0.0065417272 -0.0065417272 2.1200241e-07 6.2360472e-07 1.9903362e-06 -1.9779338e-06 -0.0065417272 0 11577700 -0.0065417302 -0.0065417302 2.0817177e-07 6.1587083e-07 1.9666248e-06 -1.9579804e-06 -0.0065417302 0 11577800 -0.0065417332 -0.0065417332 2.044437e-07 6.0831451e-07 1.943447e-06 -1.9384304e-06 -0.0065417332 0 11577900 -0.0065417362 -0.0065417362 2.008151e-07 6.0093045e-07 1.9207869e-06 -1.919272e-06 -0.0065417362 0 11578000 -0.0065417391 -0.0065417391 1.9728289e-07 5.9371344e-07 1.8986288e-06 -1.9004936e-06 -0.0065417391 0 11578100 -0.0065417421 -0.0065417421 1.9384419e-07 5.8665856e-07 1.8769581e-06 -1.8820841e-06 -0.0065417421 0 11578200 -0.006541745 -0.006541745 1.9049614e-07 5.7976098e-07 1.8557602e-06 -1.8640327e-06 -0.006541745 0 11578300 -0.0065417479 -0.0065417479 1.87236e-07 5.7301607e-07 1.8350212e-06 -1.8463293e-06 -0.0065417479 0 11578400 -0.0065417508 -0.0065417508 1.8406108e-07 5.664193e-07 1.8147278e-06 -1.8289638e-06 -0.0065417508 0 11578500 -0.0065417536 -0.0065417536 1.8096885e-07 5.5996639e-07 1.7948669e-06 -1.8119267e-06 -0.0065417536 0 11578600 -0.0065417565 -0.0065417565 1.7795679e-07 5.5365311e-07 1.775426e-06 -1.7952087e-06 -0.0065417565 0 11578700 -0.0065417593 -0.0065417593 1.7502249e-07 5.4747543e-07 1.7563929e-06 -1.7788009e-06 -0.0065417593 0 11578800 -0.0065417621 -0.0065417621 1.7216363e-07 5.4142944e-07 1.7377561e-06 -1.7626946e-06 -0.0065417621 0 11578900 -0.0065417649 -0.0065417649 1.6937794e-07 5.3551135e-07 1.7195041e-06 -1.7468816e-06 -0.0065417649 0 11579000 -0.0065417676 -0.0065417676 1.6666322e-07 5.2971749e-07 1.7016261e-06 -1.7313539e-06 -0.0065417676 0 11579100 -0.0065417704 -0.0065417704 1.6401737e-07 5.2404435e-07 1.6841114e-06 -1.7161036e-06 -0.0065417704 0 11579200 -0.0065417731 -0.0065417731 1.6143834e-07 5.1848849e-07 1.6669498e-06 -1.7011233e-06 -0.0065417731 0 11579300 -0.0065417758 -0.0065417758 1.5892413e-07 5.1304662e-07 1.6501315e-06 -1.6864057e-06 -0.0065417758 0 11579400 -0.0065417785 -0.0065417785 1.5647283e-07 5.0771553e-07 1.6336469e-06 -1.671944e-06 -0.0065417785 0 11579500 -0.0065417812 -0.0065417812 1.5408258e-07 5.0249213e-07 1.6174868e-06 -1.6577312e-06 -0.0065417812 0 11579600 -0.0065417838 -0.0065417838 1.5175157e-07 4.9737343e-07 1.6016422e-06 -1.6437609e-06 -0.0065417838 0 11579700 -0.0065417865 -0.0065417865 1.4947807e-07 4.9235654e-07 1.5861044e-06 -1.6300268e-06 -0.0065417865 0 11579800 -0.0065417891 -0.0065417891 1.4726039e-07 4.8743867e-07 1.5708652e-06 -1.6165227e-06 -0.0065417891 0 11579900 -0.0065417917 -0.0065417917 1.450969e-07 4.8261707e-07 1.5559164e-06 -1.6032428e-06 -0.0065417917 0 11580000 -0.0065417943 -0.0065417943 1.42986e-07 4.7788916e-07 1.5412502e-06 -1.5901813e-06 -0.0065417943 0 11580100 -0.0065417969 -0.0065417969 1.4092619e-07 4.7325239e-07 1.526859e-06 -1.5773328e-06 -0.0065417969 0 11580200 -0.0065417994 -0.0065417994 1.3891596e-07 4.687043e-07 1.5127354e-06 -1.5646918e-06 -0.0065417994 0 11580300 -0.006541802 -0.006541802 1.369539e-07 4.6424252e-07 1.4988724e-06 -1.5522532e-06 -0.006541802 0 11580400 -0.0065418045 -0.0065418045 1.350386e-07 4.5986474e-07 1.4852631e-06 -1.540012e-06 -0.0065418045 0 11580500 -0.006541807 -0.006541807 1.3316872e-07 4.5556873e-07 1.4719008e-06 -1.5279634e-06 -0.006541807 0 11580600 -0.0065418095 -0.0065418095 1.3134297e-07 4.5135234e-07 1.4587791e-06 -1.5161026e-06 -0.0065418095 0 11580700 -0.006541812 -0.006541812 1.2956008e-07 4.4721348e-07 1.4458918e-06 -1.504425e-06 -0.006541812 0 11580800 -0.0065418144 -0.0065418144 1.2781882e-07 4.4315012e-07 1.4332327e-06 -1.4929264e-06 -0.0065418144 0 11580900 -0.0065418169 -0.0065418169 1.2611801e-07 4.3916028e-07 1.4207961e-06 -1.4816023e-06 -0.0065418169 0 11581000 -0.0065418193 -0.0065418193 1.2445653e-07 4.352421e-07 1.4085762e-06 -1.4704487e-06 -0.0065418193 0 11581100 -0.0065418217 -0.0065418217 1.2283324e-07 4.3139371e-07 1.3965676e-06 -1.4594616e-06 -0.0065418217 0 11581200 -0.0065418242 -0.0065418242 1.2124707e-07 4.2761333e-07 1.3847649e-06 -1.448637e-06 -0.0065418242 0 11581300 -0.0065418265 -0.0065418265 1.1969699e-07 4.2389925e-07 1.373163e-06 -1.4379712e-06 -0.0065418265 0 11581400 -0.0065418289 -0.0065418289 1.1818199e-07 4.2024977e-07 1.3617568e-06 -1.4274606e-06 -0.0065418289 0 11581500 -0.0065418313 -0.0065418313 1.1670108e-07 4.1666327e-07 1.3505415e-06 -1.4171015e-06 -0.0065418313 0 11581600 -0.0065418336 -0.0065418336 1.1525332e-07 4.1313819e-07 1.3395124e-06 -1.4068906e-06 -0.0065418336 0 11581700 -0.006541836 -0.006541836 1.1383781e-07 4.0967299e-07 1.328665e-06 -1.3968245e-06 -0.006541836 0 11581800 -0.0065418383 -0.0065418383 1.1245364e-07 4.062662e-07 1.3179947e-06 -1.3869e-06 -0.0065418383 0 11581900 -0.0065418406 -0.0065418406 1.1109995e-07 4.0291637e-07 1.3074973e-06 -1.3771138e-06 -0.0065418406 0 11582000 -0.0065418429 -0.0065418429 1.0977592e-07 3.9962212e-07 1.2971687e-06 -1.3674631e-06 -0.0065418429 0 11582100 -0.0065418452 -0.0065418452 1.0848072e-07 3.9638209e-07 1.2870048e-06 -1.3579447e-06 -0.0065418452 0 11582200 -0.0065418474 -0.0065418474 1.0721359e-07 3.9319499e-07 1.2770017e-06 -1.3485559e-06 -0.0065418474 0 11582300 -0.0065418497 -0.0065418497 1.0597375e-07 3.9005951e-07 1.2671555e-06 -1.3392938e-06 -0.0065418497 0 11582400 -0.006541852 -0.006541852 1.0476048e-07 3.8697445e-07 1.2574627e-06 -1.3301557e-06 -0.006541852 0 11582500 -0.0065418542 -0.0065418542 1.0357305e-07 3.839386e-07 1.2479195e-06 -1.321139e-06 -0.0065418542 0 11582600 -0.0065418564 -0.0065418564 1.0241079e-07 3.809508e-07 1.2385226e-06 -1.3122411e-06 -0.0065418564 0 11582700 -0.0065418586 -0.0065418586 1.01273e-07 3.7800993e-07 1.2292686e-06 -1.3034595e-06 -0.0065418586 0 11582800 -0.0065418608 -0.0065418608 1.0015905e-07 3.7511487e-07 1.220154e-06 -1.2947918e-06 -0.0065418608 0 11582900 -0.006541863 -0.006541863 9.9068307e-08 3.7226458e-07 1.211176e-06 -1.2862356e-06 -0.006541863 0 11583000 -0.0065418652 -0.0065418652 9.8000157e-08 3.6945803e-07 1.2023312e-06 -1.2777887e-06 -0.0065418652 0 11583100 -0.0065418673 -0.0065418673 9.6953999e-08 3.6669419e-07 1.1936166e-06 -1.2694488e-06 -0.0065418673 0 11583200 -0.0065418695 -0.0065418695 9.5929269e-08 3.6397211e-07 1.1850295e-06 -1.2612138e-06 -0.0065418695 0 11583300 -0.0065418716 -0.0065418716 9.4925396e-08 3.6129084e-07 1.1765669e-06 -1.2530815e-06 -0.0065418716 0 11583400 -0.0065418737 -0.0065418737 9.394185e-08 3.5864945e-07 1.1682261e-06 -1.24505e-06 -0.0065418737 0 11583500 -0.0065418758 -0.0065418758 9.2978096e-08 3.5604705e-07 1.1600044e-06 -1.2371171e-06 -0.0065418758 0 11583600 -0.0065418779 -0.0065418779 9.2033636e-08 3.5348279e-07 1.1518992e-06 -1.229281e-06 -0.0065418779 0 11583700 -0.00654188 -0.00654188 9.1107959e-08 3.509558e-07 1.1439079e-06 -1.2215398e-06 -0.00654188 0 11583800 -0.0065418821 -0.0065418821 9.0200608e-08 3.4846529e-07 1.1360282e-06 -1.2138917e-06 -0.0065418821 0 11583900 -0.0065418842 -0.0065418842 8.9311092e-08 3.4601042e-07 1.1282576e-06 -1.2063347e-06 -0.0065418842 0 11584000 -0.0065418862 -0.0065418862 8.8438977e-08 3.4359046e-07 1.1205938e-06 -1.1988673e-06 -0.0065418862 0 11584100 -0.0065418883 -0.0065418883 8.7583813e-08 3.4120463e-07 1.1130345e-06 -1.1914877e-06 -0.0065418883 0 11584200 -0.0065418903 -0.0065418903 8.6745171e-08 3.388522e-07 1.1055776e-06 -1.1841943e-06 -0.0065418903 0 11584300 -0.0065418923 -0.0065418923 8.5922649e-08 3.3653246e-07 1.0982208e-06 -1.1769854e-06 -0.0065418923 0 11584400 -0.0065418943 -0.0065418943 8.5115845e-08 3.3424472e-07 1.0909622e-06 -1.1698594e-06 -0.0065418943 0 11584500 -0.0065418963 -0.0065418963 8.4324369e-08 3.3198831e-07 1.0837997e-06 -1.1628149e-06 -0.0065418963 0 11584596 -0.0065418982 -0.0065418982 8.3578599e-08 3.29851e-07 1.0770122e-06 -1.1561274e-06 -0.0065418982 0 Loop time of 43.7973 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654162402394 -0.00654189823005 -0.00654189824992 Force two-norm initial, final = 6.87244e-06 4.45798e-06 Force max component initial, final = 2.75274e-06 9.20919e-07 Final line search alpha, max atom move = 1 9.20919e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.333 | 39.333 | 39.333 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1752 | 1.1752 | 1.1752 | 0.0 | 2.68 Output | 0.023754 | 0.023754 | 0.023754 | 0.0 | 0.05 Modify | 0.088381 | 0.088381 | 0.088381 | 0.0 | 0.20 Other | | 3.177 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11584596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11584596 -0.0065370102 -0.0065370102 0.006908451 -0.0025261726 -0.00033155357 0.023583079 -0.0065370102 0 11584600 -0.0065370227 -0.0065370227 0.0038849639 -0.0030937229 -0.0013177753 0.01606639 -0.0065370227 0 11584700 -0.0065370551 -0.0065370551 2.2916375e-06 2.2383399e-06 1.6634912e-05 -1.1998339e-05 -0.0065370551 0 11584800 -0.0065370747 -0.0065370747 2.2446339e-06 7.3625864e-06 1.5611064e-05 -1.6239749e-05 -0.0065370747 0 11584900 -0.0065370933 -0.0065370933 2.2214958e-06 7.1455323e-06 1.5107417e-05 -1.5588462e-05 -0.0065370933 0 11585000 -0.006537111 -0.006537111 2.1957427e-06 6.927595e-06 1.4630169e-05 -1.4970536e-05 -0.006537111 0 11585100 -0.0065371278 -0.0065371278 2.1677211e-06 6.7175259e-06 1.417149e-05 -1.4385852e-05 -0.0065371278 0 11585200 -0.0065371438 -0.0065371438 2.1377571e-06 6.5150413e-06 1.3730543e-05 -1.3832313e-05 -0.0065371438 0 11585300 -0.0065371591 -0.0065371591 2.106145e-06 6.3198478e-06 1.3306553e-05 -1.3307966e-05 -0.0065371591 0 11585400 -0.0065371737 -0.0065371737 2.0731503e-06 6.1316633e-06 1.2898785e-05 -1.2810997e-05 -0.0065371737 0 11585500 -0.0065371876 -0.0065371876 2.0390122e-06 5.9502175e-06 1.2506536e-05 -1.2339717e-05 -0.0065371876 0 11585600 -0.006537201 -0.006537201 2.0039458e-06 5.7752506e-06 1.212914e-05 -1.1892553e-05 -0.006537201 0 11585700 -0.0065372137 -0.0065372137 1.9681444e-06 5.6065134e-06 1.1765962e-05 -1.1468042e-05 -0.0065372137 0 11585800 -0.006537226 -0.006537226 1.9317815e-06 5.4437663e-06 1.1416398e-05 -1.1064819e-05 -0.006537226 0 11585900 -0.0065372377 -0.0065372377 1.8950125e-06 5.2867797e-06 1.1079871e-05 -1.0681613e-05 -0.0065372377 0 11586000 -0.0065372489 -0.0065372489 1.8579764e-06 5.1353329e-06 1.0755833e-05 -1.0317237e-05 -0.0065372489 0 11586100 -0.0065372598 -0.0065372598 1.820797e-06 4.9892141e-06 1.0443762e-05 -9.9705851e-06 -0.0065372598 0 11586200 -0.0065372702 -0.0065372702 1.7835848e-06 4.8482199e-06 1.0143158e-05 -9.6406232e-06 -0.0065372702 0 11586300 -0.0065372802 -0.0065372802 1.746438e-06 4.712155e-06 9.8535456e-06 -9.3263867e-06 -0.0065372802 0 11586400 -0.0065372899 -0.0065372899 1.7094432e-06 4.5808318e-06 9.5744716e-06 -9.0269738e-06 -0.0065372899 0 11586500 -0.0065372992 -0.0065372992 1.6726772e-06 4.4540703e-06 9.3055029e-06 -8.7415415e-06 -0.0065372992 0 11586600 -0.0065373083 -0.0065373083 1.6362075e-06 4.3316976e-06 9.0462263e-06 -8.4693014e-06 -0.0065373083 0 11586700 -0.006537317 -0.006537317 1.600093e-06 4.2135475e-06 8.7962471e-06 -8.2095155e-06 -0.006537317 0 11586800 -0.0065373254 -0.0065373254 1.5643854e-06 4.0994607e-06 8.5551887e-06 -7.9614933e-06 -0.0065373254 0 11586900 -0.0065373336 -0.0065373336 1.5291291e-06 3.9892838e-06 8.3226911e-06 -7.7245876e-06 -0.0065373336 0 11587000 -0.0065373415 -0.0065373415 1.4943626e-06 3.8828698e-06 8.0984103e-06 -7.4981923e-06 -0.0065373415 0 11587100 -0.0065373492 -0.0065373492 1.4601188e-06 3.7800775e-06 7.8820177e-06 -7.2817389e-06 -0.0065373492 0 11587200 -0.0065373567 -0.0065373567 1.4264253e-06 3.680771e-06 7.6731992e-06 -7.0746944e-06 -0.0065373567 0 11587300 -0.0065373639 -0.0065373639 1.3933053e-06 3.58482e-06 7.4716543e-06 -6.8765585e-06 -0.0065373639 0 11587400 -0.006537371 -0.006537371 1.3607779e-06 3.4920994e-06 7.2770957e-06 -6.6868614e-06 -0.006537371 0 11587500 -0.0065373779 -0.0065373779 1.3288584e-06 3.4024887e-06 7.0892487e-06 -6.5051622e-06 -0.0065373779 0 11587600 -0.0065373845 -0.0065373845 1.2975589e-06 3.3158724e-06 6.9078503e-06 -6.3310461e-06 -0.0065373845 0 11587700 -0.0065373911 -0.0065373911 1.2668883e-06 3.2321395e-06 6.7326489e-06 -6.1641236e-06 -0.0065373911 0 11587800 -0.0065373974 -0.0065373974 1.236853e-06 3.1511833e-06 6.5634037e-06 -6.0040279e-06 -0.0065373974 0 11587900 -0.0065374037 -0.0065374037 1.2074571e-06 3.0729013e-06 6.3998843e-06 -5.8504142e-06 -0.0065374037 0 11588000 -0.0065374097 -0.0065374097 1.1787024e-06 2.997195e-06 6.2418699e-06 -5.7029578e-06 -0.0065374097 0 11588100 -0.0065374157 -0.0065374157 1.1505887e-06 2.9239697e-06 6.0891491e-06 -5.5613527e-06 -0.0065374157 0 11588200 -0.0065374215 -0.0065374215 1.1231144e-06 2.8531345e-06 5.9415194e-06 -5.4253107e-06 -0.0065374215 0 11588300 -0.0065374272 -0.0065374272 1.0962763e-06 2.784602e-06 5.7987869e-06 -5.2945601e-06 -0.0065374272 0 11588400 -0.0065374327 -0.0065374327 1.0700698e-06 2.7182882e-06 5.6607658e-06 -5.1688447e-06 -0.0065374327 0 11588500 -0.0065374382 -0.0065374382 1.0444892e-06 2.6541124e-06 5.5272778e-06 -5.0479227e-06 -0.0065374382 0 11588600 -0.0065374435 -0.0065374435 1.0195278e-06 2.5919968e-06 5.3981524e-06 -4.9315657e-06 -0.0065374435 0 11588700 -0.0065374488 -0.0065374488 9.9517818e-07 2.5318669e-06 5.2732257e-06 -4.8195581e-06 -0.0065374488 0 11588800 -0.0065374539 -0.0065374539 9.7143189e-07 2.4736511e-06 5.152341e-06 -4.7116964e-06 -0.0065374539 0 11588900 -0.006537459 -0.006537459 9.4827998e-07 2.4172803e-06 5.0353477e-06 -4.607788e-06 -0.006537459 0 11589000 -0.0065374639 -0.0065374639 9.2571293e-07 2.3626882e-06 4.9221014e-06 -4.5076507e-06 -0.0065374639 0 11589100 -0.0065374688 -0.0065374688 9.0372077e-07 2.309811e-06 4.8124637e-06 -4.4111125e-06 -0.0065374688 0 11589200 -0.0065374736 -0.0065374736 8.8229312e-07 2.2585876e-06 4.7063018e-06 -4.3180101e-06 -0.0065374736 0 11589300 -0.0065374784 -0.0065374784 8.6141929e-07 2.208959e-06 4.6034882e-06 -4.2281892e-06 -0.0065374784 0 11589400 -0.006537483 -0.006537483 8.4108836e-07 2.1608684e-06 4.5039004e-06 -4.1415037e-06 -0.006537483 0 11589500 -0.0065374876 -0.0065374876 8.2128921e-07 2.1142613e-06 4.4074212e-06 -4.0578149e-06 -0.0065374876 0 11589600 -0.0065374921 -0.0065374921 8.0201056e-07 2.0690853e-06 4.3139378e-06 -3.9769914e-06 -0.0065374921 0 11589700 -0.0065374965 -0.0065374965 7.8324104e-07 2.0252899e-06 4.2233419e-06 -3.8989087e-06 -0.0065374965 0 11589800 -0.0065375009 -0.0065375009 7.6496928e-07 1.9828267e-06 4.1355296e-06 -3.8234485e-06 -0.0065375009 0 11589900 -0.0065375052 -0.0065375052 7.4718382e-07 1.9416489e-06 4.0504011e-06 -3.7504986e-06 -0.0065375052 0 11590000 -0.0065375095 -0.0065375095 7.2987327e-07 1.9017116e-06 3.9678605e-06 -3.6799523e-06 -0.0065375095 0 11590100 -0.0065375137 -0.0065375137 7.1302624e-07 1.8629716e-06 3.8878156e-06 -3.6117085e-06 -0.0065375137 0 11590200 -0.0065375178 -0.0065375178 6.9663146e-07 1.8253873e-06 3.8101779e-06 -3.5456709e-06 -0.0065375178 0 11590300 -0.0065375219 -0.0065375219 6.8067772e-07 1.7889187e-06 3.7348625e-06 -3.481748e-06 -0.0065375219 0 11590400 -0.006537526 -0.006537526 6.6515393e-07 1.7535271e-06 3.6617876e-06 -3.4198529e-06 -0.006537526 0 11590500 -0.00653753 -0.00653753 6.5004915e-07 1.7191757e-06 3.5908745e-06 -3.3599028e-06 -0.00653753 0 11590600 -0.0065375339 -0.0065375339 6.3535255e-07 1.6858286e-06 3.5220479e-06 -3.3018188e-06 -0.0065375339 0 11590700 -0.0065375378 -0.0065375378 6.2105349e-07 1.6534515e-06 3.455235e-06 -3.245526e-06 -0.0065375378 0 11590800 -0.0065375417 -0.0065375417 6.0714147e-07 1.6220113e-06 3.390366e-06 -3.1909529e-06 -0.0065375417 0 11590900 -0.0065375455 -0.0065375455 5.9360622e-07 1.5914762e-06 3.3273739e-06 -3.1380314e-06 -0.0065375455 0 11591000 -0.0065375492 -0.0065375492 5.8043756e-07 1.5618155e-06 3.2661939e-06 -3.0866967e-06 -0.0065375492 0 11591100 -0.006537553 -0.006537553 5.6762562e-07 1.5329996e-06 3.206764e-06 -3.0368867e-06 -0.006537553 0 11591200 -0.0065375566 -0.0065375566 5.5516064e-07 1.5050002e-06 3.1490244e-06 -2.9885426e-06 -0.0065375566 0 11591300 -0.0065375603 -0.0065375603 5.430331e-07 1.4777897e-06 3.0929176e-06 -2.941608e-06 -0.0065375603 0 11591400 -0.0065375639 -0.0065375639 5.3123366e-07 1.4513419e-06 3.0383882e-06 -2.8960292e-06 -0.0065375639 0 11591500 -0.0065375675 -0.0065375675 5.1975322e-07 1.4256313e-06 2.9853831e-06 -2.8517548e-06 -0.0065375675 0 11591600 -0.006537571 -0.006537571 5.0858286e-07 1.4006334e-06 2.9338509e-06 -2.8087357e-06 -0.006537571 0 11591700 -0.0065375745 -0.0065375745 4.9771388e-07 1.3763247e-06 2.8837422e-06 -2.7669252e-06 -0.0065375745 0 11591800 -0.006537578 -0.006537578 4.8713777e-07 1.3526822e-06 2.8350096e-06 -2.7262785e-06 -0.006537578 0 11591900 -0.0065375814 -0.0065375814 4.7684626e-07 1.3296843e-06 2.7876073e-06 -2.6867528e-06 -0.0065375814 0 11592000 -0.0065375848 -0.0065375848 4.6683126e-07 1.3073097e-06 2.7414912e-06 -2.6483071e-06 -0.0065375848 0 11592100 -0.0065375882 -0.0065375882 4.570849e-07 1.285538e-06 2.696619e-06 -2.6109023e-06 -0.0065375882 0 11592200 -0.0065375915 -0.0065375915 4.4759949e-07 1.2643497e-06 2.6529497e-06 -2.574501e-06 -0.0065375915 0 11592300 -0.0065375948 -0.0065375948 4.3836757e-07 1.2437259e-06 2.610444e-06 -2.5390672e-06 -0.0065375948 0 11592400 -0.0065375981 -0.0065375981 4.2938185e-07 1.2236482e-06 2.5690639e-06 -2.5045666e-06 -0.0065375981 0 11592500 -0.0065376014 -0.0065376014 4.2063527e-07 1.2040992e-06 2.5287729e-06 -2.4709663e-06 -0.0065376014 0 11592600 -0.0065376046 -0.0065376046 4.1212091e-07 1.1850619e-06 2.4895357e-06 -2.4382349e-06 -0.0065376046 0 11592700 -0.0065376078 -0.0065376078 4.038321e-07 1.1665198e-06 2.4513185e-06 -2.406342e-06 -0.0065376078 0 11592800 -0.006537611 -0.006537611 3.957623e-07 1.1484574e-06 2.4140884e-06 -2.3752589e-06 -0.006537611 0 11592900 -0.0065376141 -0.0065376141 3.8790519e-07 1.1308592e-06 2.377814e-06 -2.3449576e-06 -0.0065376141 0 11593000 -0.0065376172 -0.0065376172 3.8025461e-07 1.1137107e-06 2.3424648e-06 -2.3154116e-06 -0.0065376172 0 11593100 -0.0065376203 -0.0065376203 3.7280458e-07 1.0969977e-06 2.3080114e-06 -2.2865953e-06 -0.0065376203 0 11593200 -0.0065376234 -0.0065376234 3.6554928e-07 1.0807065e-06 2.2744257e-06 -2.2584843e-06 -0.0065376234 0 11593300 -0.0065376264 -0.0065376264 3.5848308e-07 1.064824e-06 2.2416803e-06 -2.231055e-06 -0.0065376264 0 11593400 -0.0065376295 -0.0065376295 3.5160049e-07 1.0493374e-06 2.2097489e-06 -2.2042848e-06 -0.0065376295 0 11593500 -0.0065376325 -0.0065376325 3.448962e-07 1.0342344e-06 2.1786061e-06 -2.178152e-06 -0.0065376325 0 11593600 -0.0065376354 -0.0065376354 3.3836502e-07 1.0195033e-06 2.1482275e-06 -2.1526358e-06 -0.0065376354 0 11593700 -0.0065376384 -0.0065376384 3.3200195e-07 1.0051325e-06 2.1185894e-06 -2.1277161e-06 -0.0065376384 0 11593800 -0.0065376413 -0.0065376413 3.2580214e-07 9.9111112e-07 2.0896691e-06 -2.1033738e-06 -0.0065376413 0 11593900 -0.0065376442 -0.0065376442 3.1976084e-07 9.7742836e-07 2.0614444e-06 -2.0795902e-06 -0.0065376442 0 11594000 -0.0065376471 -0.0065376471 3.1387348e-07 9.6407397e-07 2.0338942e-06 -2.0563477e-06 -0.0065376471 0 11594100 -0.00653765 -0.00653765 3.0813561e-07 9.5103801e-07 2.0069979e-06 -2.0336291e-06 -0.00653765 0 11594200 -0.0065376528 -0.0065376528 3.0254291e-07 9.3831089e-07 1.9807359e-06 -2.011418e-06 -0.0065376528 0 11594300 -0.0065376557 -0.0065376557 2.9709121e-07 9.2588331e-07 1.9550888e-06 -1.9896985e-06 -0.0065376557 0 11594400 -0.0065376585 -0.0065376585 2.9177643e-07 9.1374633e-07 1.9300384e-06 -1.9684554e-06 -0.0065376585 0 11594500 -0.0065376613 -0.0065376613 2.8659466e-07 9.0189129e-07 1.9055667e-06 -1.947674e-06 -0.0065376613 0 11594596 -0.0065376639 -0.0065376639 2.8174173e-07 8.9076794e-07 1.8826024e-06 -1.9281452e-06 -0.0065376639 0 Loop time of 43.8248 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653701021945 -0.0065376638994 -0.00653766392701 Force two-norm initial, final = 6.44926e-05 5.25494e-06 Force max component initial, final = 6.24065e-05 1.10809e-06 Final line search alpha, max atom move = 1 1.10809e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2363 | 1.2363 | 1.2363 | 0.0 | 2.82 Output | 0.0034592 | 0.0034592 | 0.0034592 | 0.0 | 0.01 Modify | 0.068124 | 0.068124 | 0.068124 | 0.0 | 0.16 Other | | 3.074 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11594596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11594596 -0.006533304 -0.006533304 0.0062553442 -0.0021571333 -0.00015930774 0.021082474 -0.006533304 0 11594600 -0.0065333141 -0.0065333141 0.0035208921 -0.00269436 -0.0010876179 0.014344654 -0.0065333141 0 11594700 -0.0065333426 -0.0065333426 2.5234413e-06 4.4705049e-06 1.5342114e-05 -1.2242295e-05 -0.0065333426 0 11594800 -0.006533361 -0.006533361 2.4641619e-06 8.8298612e-06 1.4449772e-05 -1.5887148e-05 -0.006533361 0 11594900 -0.0065333785 -0.0065333785 2.4265819e-06 8.5675055e-06 1.3993989e-05 -1.5281749e-05 -0.0065333785 0 11595000 -0.0065333952 -0.0065333952 2.3875118e-06 8.3074339e-06 1.3561683e-05 -1.4706582e-05 -0.0065333952 0 11595100 -0.0065334111 -0.0065334111 2.3472118e-06 8.0570126e-06 1.314606e-05 -1.4161437e-05 -0.0065334111 0 11595200 -0.0065334264 -0.0065334264 2.3059261e-06 7.8158633e-06 1.2746373e-05 -1.3644458e-05 -0.0065334264 0 11595300 -0.006533441 -0.006533441 2.2638734e-06 7.5836067e-06 1.236193e-05 -1.3153917e-05 -0.006533441 0 11595400 -0.006533455 -0.006533455 2.2212498e-06 7.3598802e-06 1.1992072e-05 -1.2688203e-05 -0.006533455 0 11595500 -0.0065334684 -0.0065334684 2.1782303e-06 7.1443372e-06 1.1636173e-05 -1.2245819e-05 -0.0065334684 0 11595600 -0.0065334813 -0.0065334813 2.1349713e-06 6.9366462e-06 1.1293635e-05 -1.1825368e-05 -0.0065334813 0 11595700 -0.0065334938 -0.0065334938 2.0916117e-06 6.7364905e-06 1.0963891e-05 -1.1425547e-05 -0.0065334938 0 11595800 -0.0065335057 -0.0065335057 2.048275e-06 6.5435669e-06 1.0646399e-05 -1.1045141e-05 -0.0065335057 0 11595900 -0.0065335172 -0.0065335172 2.0050705e-06 6.3575855e-06 1.0340644e-05 -1.0683018e-05 -0.0065335172 0 11596000 -0.0065335283 -0.0065335283 1.9620948e-06 6.178269e-06 1.0046134e-05 -1.0338118e-05 -0.0065335283 0 11596100 -0.006533539 -0.006533539 1.9194328e-06 6.005352e-06 9.7623993e-06 -1.0009453e-05 -0.006533539 0 11596200 -0.0065335494 -0.0065335494 1.8771588e-06 5.8385805e-06 9.4889942e-06 -9.6960985e-06 -0.0065335494 0 11596300 -0.0065335594 -0.0065335594 1.8353377e-06 5.6777113e-06 9.2254919e-06 -9.3971902e-06 -0.0065335594 0 11596400 -0.006533569 -0.006533569 1.7940258e-06 5.5225118e-06 8.9714855e-06 -9.1119199e-06 -0.006533569 0 11596500 -0.0065335784 -0.0065335784 1.7532717e-06 5.372759e-06 8.7265866e-06 -8.8395306e-06 -0.0065335784 0 11596600 -0.0065335875 -0.0065335875 1.7131167e-06 5.2282395e-06 8.4904243e-06 -8.5793137e-06 -0.0065335875 0 11596700 -0.0065335964 -0.0065335964 1.673596e-06 5.088749e-06 8.2626444e-06 -8.3306054e-06 -0.0065335964 0 11596800 -0.0065336049 -0.0065336049 1.6347391e-06 4.9540916e-06 8.0429089e-06 -8.0927831e-06 -0.0065336049 0 11596900 -0.0065336133 -0.0065336133 1.5965703e-06 4.8240798e-06 7.8308944e-06 -7.8652634e-06 -0.0065336133 0 11597000 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1.0104519e-06 3.036346e-06 4.9286646e-06 -4.9336549e-06 -0.0065337396 0 11598900 -0.0065337451 -0.0065337451 9.8660262e-07 2.9697632e-06 4.8210016e-06 -4.8309569e-06 -0.0065337451 0 11599000 -0.0065337504 -0.0065337504 9.6337912e-07 2.9052632e-06 4.7167318e-06 -4.7318577e-06 -0.0065337504 0 11599100 -0.0065337557 -0.0065337557 9.4076809e-07 2.8427708e-06 4.6157307e-06 -4.6361972e-06 -0.0065337557 0 11599200 -0.0065337609 -0.0065337609 9.1875609e-07 2.7822136e-06 4.5178786e-06 -4.5438239e-06 -0.0065337609 0 11599300 -0.006533766 -0.006533766 8.973296e-07 2.7235221e-06 4.4230608e-06 -4.454594e-06 -0.006533766 0 11599400 -0.0065337711 -0.0065337711 8.7647508e-07 2.6666295e-06 4.331167e-06 -4.3683713e-06 -0.0065337711 0 11599500 -0.0065337761 -0.0065337761 8.5617903e-07 2.6114716e-06 4.2420916e-06 -4.2850262e-06 -0.0065337761 0 11599600 -0.006533781 -0.006533781 8.3642797e-07 2.5579869e-06 4.1557331e-06 -4.204436e-06 -0.006533781 0 11599700 -0.0065337858 -0.0065337858 8.1720854e-07 2.5061159e-06 4.0719938e-06 -4.1264841e-06 -0.0065337858 0 11599800 -0.0065337906 -0.0065337906 7.9850746e-07 2.4558018e-06 3.9907803e-06 -4.0510597e-06 -0.0065337906 0 11599900 -0.0065337954 -0.0065337954 7.803116e-07 2.4069898e-06 3.9120026e-06 -3.9780575e-06 -0.0065337954 0 11600000 -0.0065338 -0.0065338 7.6260799e-07 2.3596271e-06 3.8355742e-06 -3.9073774e-06 -0.0065338 0 11600100 -0.0065338046 -0.0065338046 7.4538383e-07 2.3136633e-06 3.7614123e-06 -3.838924e-06 -0.0065338046 0 11600200 -0.0065338092 -0.0065338092 7.2862649e-07 2.2690495e-06 3.689437e-06 -3.7726069e-06 -0.0065338092 0 11600300 -0.0065338137 -0.0065338137 7.1232357e-07 2.2257389e-06 3.6195716e-06 -3.7083398e-06 -0.0065338137 0 11600400 -0.0065338181 -0.0065338181 6.9646288e-07 2.1836865e-06 3.5517427e-06 -3.6460405e-06 -0.0065338181 0 11600500 -0.0065338225 -0.0065338225 6.8103244e-07 2.1428489e-06 3.4858792e-06 -3.5856308e-06 -0.0065338225 0 11600600 -0.0065338269 -0.0065338269 6.6602052e-07 2.1031844e-06 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-0.0065338982 0 11602500 -0.0065339018 -0.0065339018 4.464739e-07 1.5270387e-06 2.4931229e-06 -2.6807398e-06 -0.0065339018 0 11602600 -0.0065339054 -0.0065339054 4.3774056e-07 1.5041058e-06 2.4561545e-06 -2.6470386e-06 -0.0065339054 0 11602700 -0.006533909 -0.006533909 4.2923478e-07 1.4817535e-06 2.4201209e-06 -2.6141701e-06 -0.006533909 0 11602800 -0.0065339126 -0.0065339126 4.2094992e-07 1.4599635e-06 2.3849926e-06 -2.5821064e-06 -0.0065339126 0 11602900 -0.0065339161 -0.0065339161 4.1287953e-07 1.4387182e-06 2.350741e-06 -2.5508205e-06 -0.0065339161 0 11603000 -0.0065339196 -0.0065339196 4.050174e-07 1.4180004e-06 2.3173385e-06 -2.5202867e-06 -0.0065339196 0 11603100 -0.006533923 -0.006533923 3.9735744e-07 1.3977938e-06 2.2847586e-06 -2.4904801e-06 -0.006533923 0 11603200 -0.0065339265 -0.0065339265 3.8989378e-07 1.3780824e-06 2.2529758e-06 -2.4613769e-06 -0.0065339265 0 11603300 -0.0065339299 -0.0065339299 3.826207e-07 1.3588511e-06 2.2219653e-06 -2.4329543e-06 -0.0065339299 0 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-0.0065339627 -0.0065339627 3.1923303e-07 1.1899293e-06 1.9494869e-06 -2.1817171e-06 -0.0065339627 0 11604400 -0.0065339659 -0.0065339659 3.1372538e-07 1.1751077e-06 1.9255687e-06 -2.1595003e-06 -0.0065339659 0 11604500 -0.006533969 -0.006533969 3.0835187e-07 1.160619e-06 1.9021857e-06 -2.1377491e-06 -0.006533969 0 11604596 -0.006533972 -0.006533972 3.0331596e-07 1.147014e-06 1.880227e-06 -2.1172931e-06 -0.006533972 0 Loop time of 43.892 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653330401037 -0.00653397198379 -0.00653397201487 Force two-norm initial, final = 5.78952e-05 5.57537e-06 Force max component initial, final = 5.58166e-05 1.16685e-06 Final line search alpha, max atom move = 1 1.16685e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9465 | 0.9465 | 0.9465 | 0.0 | 2.16 Output | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 0.01 Modify | 0.010716 | 0.010716 | 0.010716 | 0.0 | 0.02 Other | | 3.503 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11604596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11604596 -0.0065301532 -0.0065301532 0.0055704469 -0.0017532005 4.8885523e-05 0.018415656 -0.0065301532 0 11604600 -0.0065301609 -0.0065301609 0.0031378314 -0.0022698484 -0.00082834541 0.012511688 -0.0065301609 0 11604700 -0.0065301835 -0.0065301835 2.5468961e-06 5.2076566e-06 1.2941593e-05 -1.0508561e-05 -0.0065301835 0 11604800 -0.0065301984 -0.0065301984 2.4790751e-06 8.9143702e-06 1.2182434e-05 -1.3659579e-05 -0.0065301984 0 11604900 -0.0065302127 -0.0065302127 2.4306775e-06 8.6552e-06 1.1811455e-05 -1.3174623e-05 -0.0065302127 0 11605000 -0.0065302264 -0.0065302264 2.3820173e-06 8.3992145e-06 1.1459532e-05 -1.2712695e-05 -0.0065302264 0 11605100 -0.0065302396 -0.0065302396 2.3332431e-06 8.1526723e-06 1.1120863e-05 -1.2273806e-05 -0.0065302396 0 11605200 -0.0065302523 -0.0065302523 2.2844951e-06 7.9151997e-06 1.0794871e-05 -1.1856585e-05 -0.0065302523 0 11605300 -0.0065302645 -0.0065302645 2.2358973e-06 7.6864243e-06 1.0481018e-05 -1.145975e-05 -0.0065302645 0 11605400 -0.0065302762 -0.0065302762 2.187559e-06 7.4659902e-06 1.0178794e-05 -1.1082107e-05 -0.0065302762 0 11605500 -0.0065302875 -0.0065302875 2.1395767e-06 7.2535578e-06 9.8877102e-06 -1.0722538e-05 -0.0065302875 0 11605600 -0.0065302985 -0.0065302985 2.0920345e-06 7.0488023e-06 9.6073034e-06 -1.0380002e-05 -0.0065302985 0 11605700 -0.0065303091 -0.0065303091 2.0450059e-06 6.8514132e-06 9.3371301e-06 -1.0053526e-05 -0.0065303091 0 11605800 -0.0065303193 -0.0065303193 1.9985547e-06 6.6610941e-06 9.0767676e-06 -9.7421977e-06 -0.0065303193 0 11605900 -0.0065303292 -0.0065303292 1.9527355e-06 6.4775611e-06 8.8258124e-06 -9.4451669e-06 -0.0065303292 0 11606000 -0.0065303388 -0.0065303388 1.9075955e-06 6.3005432e-06 8.5838796e-06 -9.1616363e-06 -0.0065303388 0 11606100 -0.0065303481 -0.0065303481 1.8631741e-06 6.1297807e-06 8.3506015e-06 -8.8908598e-06 -0.0065303481 0 11606200 -0.0065303571 -0.0065303571 1.8195047e-06 5.9650257e-06 8.125627e-06 -8.6321385e-06 -0.0065303571 0 11606300 -0.0065303659 -0.0065303659 1.7766146e-06 5.8060404e-06 7.9086209e-06 -8.3848174e-06 -0.0065303659 0 11606400 -0.0065303744 -0.0065303744 1.734526e-06 5.6525978e-06 7.6992625e-06 -8.1482824e-06 -0.0065303744 0 11606500 -0.0065303827 -0.0065303827 1.6932563e-06 5.5044802e-06 7.4972459e-06 -7.9219573e-06 -0.0065303827 0 11606600 -0.0065303908 -0.0065303908 1.6528187e-06 5.3614794e-06 7.3022781e-06 -7.7053015e-06 -0.0065303908 0 11606700 -0.0065303987 -0.0065303987 1.6132227e-06 5.2233961e-06 7.1140795e-06 -7.4978075e-06 -0.0065303987 0 11606800 -0.0065304063 -0.0065304063 1.5744744e-06 5.0900392e-06 6.9323823e-06 -7.2989982e-06 -0.0065304063 0 11606900 -0.0065304138 -0.0065304138 1.536577e-06 4.9612259e-06 6.7569306e-06 -7.1084256e-06 -0.0065304138 0 11607000 -0.0065304212 -0.0065304212 1.4995308e-06 4.8367809e-06 6.5874795e-06 -6.9256681e-06 -0.0065304212 0 11607100 -0.0065304283 -0.0065304283 1.463334e-06 4.7165365e-06 6.4237947e-06 -6.7503292e-06 -0.0065304283 0 11607200 -0.0065304353 -0.0065304353 1.4279826e-06 4.6003318e-06 6.2656518e-06 -6.5820359e-06 -0.0065304353 0 11607300 -0.0065304422 -0.0065304422 1.3934707e-06 4.4880127e-06 6.1128364e-06 -6.4204369e-06 -0.0065304422 0 11607400 -0.0065304489 -0.0065304489 1.359791e-06 4.3794314e-06 5.9651427e-06 -6.265201e-06 -0.0065304489 0 11607500 -0.0065304555 -0.0065304555 1.3269346e-06 4.2744463e-06 5.822374e-06 -6.1160164e-06 -0.0065304555 0 11607600 -0.006530462 -0.006530462 1.2948915e-06 4.1729215e-06 5.6843417e-06 -5.9725889e-06 -0.006530462 0 11607700 -0.0065304683 -0.0065304683 1.2636504e-06 4.074727e-06 5.5508653e-06 -5.834641e-06 -0.0065304683 0 11607800 -0.0065304745 -0.0065304745 1.2331996e-06 3.9797377e-06 5.4217719e-06 -5.7019109e-06 -0.0065304745 0 11607900 -0.0065304806 -0.0065304806 1.203526e-06 3.887834e-06 5.2968955e-06 -5.5741513e-06 -0.0065304806 0 11608000 -0.0065304866 -0.0065304866 1.1746165e-06 3.7989009e-06 5.1760773e-06 -5.4511287e-06 -0.0065304866 0 11608100 -0.0065304925 -0.0065304925 1.1464569e-06 3.7128282e-06 5.0591649e-06 -5.3326223e-06 -0.0065304925 0 11608200 -0.0065304983 -0.0065304983 1.119033e-06 3.62951e-06 4.9460124e-06 -5.2184234e-06 -0.0065304983 0 11608300 -0.006530504 -0.006530504 1.09233e-06 3.5488449e-06 4.8364798e-06 -5.1083346e-06 -0.006530504 0 11608400 -0.0065305096 -0.0065305096 1.066333e-06 3.4707355e-06 4.7304326e-06 -5.0021692e-06 -0.0065305096 0 11608500 -0.0065305152 -0.0065305152 1.0410267e-06 3.3950882e-06 4.6277421e-06 -4.8997503e-06 -0.0065305152 0 11608600 -0.0065305206 -0.0065305206 1.0163958e-06 3.3218133e-06 4.5282847e-06 -4.8009104e-06 -0.0065305206 0 11608700 -0.006530526 -0.006530526 9.9242511e-07 3.2508244e-06 4.4319419e-06 -4.7054909e-06 -0.006530526 0 11608800 -0.0065305313 -0.0065305313 9.6909908e-07 3.1820388e-06 4.3385998e-06 -4.6133414e-06 -0.0065305313 0 11608900 -0.0065305365 -0.0065305365 9.4640241e-07 3.1153771e-06 4.2481493e-06 -4.5243192e-06 -0.0065305365 0 11609000 -0.0065305417 -0.0065305417 9.2431978e-07 3.0507628e-06 4.1604855e-06 -4.438289e-06 -0.0065305417 0 11609100 -0.0065305467 -0.0065305467 9.0283601e-07 2.9881226e-06 4.0755078e-06 -4.3551224e-06 -0.0065305467 0 11609200 -0.0065305518 -0.0065305518 8.8193602e-07 2.927386e-06 3.9931195e-06 -4.2746975e-06 -0.0065305518 0 11609300 -0.0065305567 -0.0065305567 8.6160491e-07 2.8684853e-06 3.9132279e-06 -4.1968984e-06 -0.0065305567 0 11609400 -0.0065305616 -0.0065305616 8.4182796e-07 2.8113553e-06 3.8357438e-06 -4.1216152e-06 -0.0065305616 0 11609500 -0.0065305665 -0.0065305665 8.2259064e-07 2.7559336e-06 3.7605815e-06 -4.0487432e-06 -0.0065305665 0 11609600 -0.0065305712 -0.0065305712 8.0387865e-07 2.7021599e-06 3.6876589e-06 -3.9781829e-06 -0.0065305712 0 11609700 -0.006530576 -0.006530576 7.856779e-07 2.6499766e-06 3.6168969e-06 -3.9098399e-06 -0.006530576 0 11609800 -0.0065305806 -0.0065305806 7.6797459e-07 2.5993281e-06 3.5482196e-06 -3.8436239e-06 -0.0065305806 0 11609900 -0.0065305853 -0.0065305853 7.5075515e-07 2.5501608e-06 3.4815539e-06 -3.7794492e-06 -0.0065305853 0 11610000 -0.0065305898 -0.0065305898 7.3400623e-07 2.5024235e-06 3.4168296e-06 -3.7172344e-06 -0.0065305898 0 11610100 -0.0065305943 -0.0065305943 7.1771487e-07 2.4560666e-06 3.3539794e-06 -3.6569014e-06 -0.0065305943 0 11610200 -0.0065305988 -0.0065305988 7.0186824e-07 2.4110428e-06 3.2929383e-06 -3.5983763e-06 -0.0065305988 0 11610300 -0.0065306032 -0.0065306032 6.864539e-07 2.3673062e-06 3.233644e-06 -3.5415884e-06 -0.0065306032 0 11610400 -0.0065306076 -0.0065306076 6.7145965e-07 2.3248128e-06 3.1760364e-06 -3.4864702e-06 -0.0065306076 0 11610500 -0.006530612 -0.006530612 6.5687358e-07 2.2835203e-06 3.120058e-06 -3.4329575e-06 -0.006530612 0 11610600 -0.0065306163 -0.0065306163 6.4268406e-07 2.243388e-06 3.0656531e-06 -3.3809889e-06 -0.0065306163 0 11610700 -0.0065306205 -0.0065306205 6.2887975e-07 2.2043767e-06 3.0127684e-06 -3.3305058e-06 -0.0065306205 0 11610800 -0.0065306248 -0.0065306248 6.154496e-07 2.1664486e-06 2.9613525e-06 -3.2814523e-06 -0.0065306248 0 11610900 -0.0065306289 -0.0065306289 6.0238281e-07 2.1295674e-06 2.9113559e-06 -3.2337749e-06 -0.0065306289 0 11611000 -0.0065306331 -0.0065306331 5.896689e-07 2.0936981e-06 2.862731e-06 -3.1874224e-06 -0.0065306331 0 11611100 -0.0065306372 -0.0065306372 5.7729763e-07 2.0588071e-06 2.815432e-06 -3.1423463e-06 -0.0065306372 0 11611200 -0.0065306413 -0.0065306413 5.6525906e-07 2.0248619e-06 2.7694149e-06 -3.0984996e-06 -0.0065306413 0 11611300 -0.0065306453 -0.0065306453 5.5354351e-07 1.9918312e-06 2.7246371e-06 -3.0558378e-06 -0.0065306453 0 11611400 -0.0065306493 -0.0065306493 5.4214155e-07 1.959685e-06 2.6810577e-06 -3.0143181e-06 -0.0065306493 0 11611500 -0.0065306533 -0.0065306533 5.3104404e-07 1.9283944e-06 2.6386374e-06 -2.9738996e-06 -0.0065306533 0 11611600 -0.0065306572 -0.0065306572 5.2024206e-07 1.8979313e-06 2.5973382e-06 -2.9345433e-06 -0.0065306572 0 11611700 -0.0065306611 -0.0065306611 5.0972697e-07 1.8682689e-06 2.5571235e-06 -2.8962115e-06 -0.0065306611 0 11611800 -0.006530665 -0.006530665 4.9949036e-07 1.8393812e-06 2.5179582e-06 -2.8588683e-06 -0.006530665 0 11611900 -0.0065306688 -0.0065306688 4.8952408e-07 1.8112434e-06 2.4798083e-06 -2.8224795e-06 -0.0065306688 0 11612000 -0.0065306726 -0.0065306726 4.7982019e-07 1.7838312e-06 2.4426412e-06 -2.7870118e-06 -0.0065306726 0 11612100 -0.0065306764 -0.0065306764 4.7037098e-07 1.7571215e-06 2.4064253e-06 -2.7524338e-06 -0.0065306764 0 11612200 -0.0065306801 -0.0065306801 4.6116899e-07 1.7310919e-06 2.3711303e-06 -2.7187152e-06 -0.0065306801 0 11612300 -0.0065306839 -0.0065306839 4.5220698e-07 1.7057208e-06 2.3367268e-06 -2.6858267e-06 -0.0065306839 0 11612400 -0.0065306876 -0.0065306876 4.4347789e-07 1.6809874e-06 2.3031867e-06 -2.6537404e-06 -0.0065306876 0 11612500 -0.0065306912 -0.0065306912 4.3497491e-07 1.6568716e-06 2.2704828e-06 -2.6224297e-06 -0.0065306912 0 11612600 -0.0065306949 -0.0065306949 4.2669139e-07 1.6333542e-06 2.2385888e-06 -2.5918688e-06 -0.0065306949 0 11612700 -0.0065306985 -0.0065306985 4.1862093e-07 1.6104164e-06 2.2074793e-06 -2.5620329e-06 -0.0065306985 0 11612800 -0.0065307021 -0.0065307021 4.1075728e-07 1.5880401e-06 2.17713e-06 -2.5328983e-06 -0.0065307021 0 11612900 -0.0065307056 -0.0065307056 4.030944e-07 1.5662082e-06 2.1475173e-06 -2.5044423e-06 -0.0065307056 0 11613000 -0.0065307092 -0.0065307092 3.9562641e-07 1.5449036e-06 2.1186185e-06 -2.4766429e-06 -0.0065307092 0 11613100 -0.0065307127 -0.0065307127 3.8834765e-07 1.5241104e-06 2.0904116e-06 -2.4494791e-06 -0.0065307127 0 11613200 -0.0065307162 -0.0065307162 3.812526e-07 1.5038128e-06 2.0628756e-06 -2.4229306e-06 -0.0065307162 0 11613300 -0.0065307197 -0.0065307197 3.7433592e-07 1.4839959e-06 2.0359899e-06 -2.396978e-06 -0.0065307197 0 11613400 -0.0065307231 -0.0065307231 3.6759242e-07 1.4646449e-06 2.0097349e-06 -2.3716026e-06 -0.0065307231 0 11613500 -0.0065307265 -0.0065307265 3.6101707e-07 1.445746e-06 1.9840915e-06 -2.3467862e-06 -0.0065307265 0 11613600 -0.0065307299 -0.0065307299 3.5460502e-07 1.4272854e-06 1.9590413e-06 -2.3225117e-06 -0.0065307299 0 11613700 -0.0065307333 -0.0065307333 3.4835155e-07 1.4092502e-06 1.9345667e-06 -2.2987623e-06 -0.0065307333 0 11613800 -0.0065307367 -0.0065307367 3.4225207e-07 1.3916277e-06 1.9106504e-06 -2.2755219e-06 -0.0065307367 0 11613900 -0.00653074 -0.00653074 3.3630216e-07 1.3744055e-06 1.887276e-06 -2.252775e-06 -0.00653074 0 11614000 -0.0065307433 -0.0065307433 3.3049753e-07 1.3575721e-06 1.8644273e-06 -2.2305068e-06 -0.0065307433 0 11614100 -0.0065307466 -0.0065307466 3.24834e-07 1.3411158e-06 1.8420891e-06 -2.2087029e-06 -0.0065307466 0 11614200 -0.0065307499 -0.0065307499 3.1930754e-07 1.3250257e-06 1.8202464e-06 -2.1873495e-06 -0.0065307499 0 11614300 -0.0065307532 -0.0065307532 3.1391424e-07 1.3092912e-06 1.7988847e-06 -2.1664332e-06 -0.0065307532 0 11614400 -0.0065307564 -0.0065307564 3.0865031e-07 1.293902e-06 1.7779901e-06 -2.1459412e-06 -0.0065307564 0 11614500 -0.0065307596 -0.0065307596 3.0351207e-07 1.278848e-06 1.7575493e-06 -2.1258611e-06 -0.0065307596 0 11614596 -0.0065307627 -0.0065307627 2.9869431e-07 1.2647028e-06 1.7383407e-06 -2.1069606e-06 -0.0065307627 0 Loop time of 43.7346 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653015316077 -0.00653076264276 -0.00653076267463 Force two-norm initial, final = 5.06445e-05 5.64583e-06 Force max component initial, final = 4.87784e-05 1.14208e-06 Final line search alpha, max atom move = 1 1.14208e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.328 | 39.328 | 39.328 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0609 | 1.0609 | 1.0609 | 0.0 | 2.43 Output | 0.0034676 | 0.0034676 | 0.0034676 | 0.0 | 0.01 Modify | 0.047502 | 0.047502 | 0.047502 | 0.0 | 0.11 Other | | 3.295 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11614596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11614596 -0.0065279353 -0.0065279353 0.0041819289 -0.0017591757 2.5550202e-06 0.014302407 -0.0065279353 0 11614600 -0.0065279401 -0.0065279401 0.0023579891 -0.0020352295 -0.00063399768 0.0097431943 -0.0065279401 0 11614700 -0.0065279559 -0.0065279559 2.3646377e-06 4.8170272e-06 1.052311e-05 -8.2462244e-06 -0.0065279559 0 11614800 -0.0065279669 -0.0065279669 2.2974957e-06 8.0150177e-06 9.621649e-06 -1.074418e-05 -0.0065279669 0 11614900 -0.0065279775 -0.0065279775 2.2458755e-06 7.7908756e-06 9.339851e-06 -1.03931e-05 -0.0065279775 0 11615000 -0.0065279878 -0.0065279878 2.1948258e-06 7.5690084e-06 9.0731411e-06 -1.0057672e-05 -0.0065279878 0 11615100 -0.0065279976 -0.0065279976 2.1444086e-06 7.3551428e-06 8.8161627e-06 -9.7380796e-06 -0.0065279976 0 11615200 -0.0065280072 -0.0065280072 2.0946832e-06 7.1489705e-06 8.5685028e-06 -9.4334237e-06 -0.0065280072 0 11615300 -0.0065280164 -0.0065280164 2.0457002e-06 6.950182e-06 8.3297814e-06 -9.1428629e-06 -0.0065280164 0 11615400 -0.0065280254 -0.0065280254 1.9975025e-06 6.7584816e-06 8.0996354e-06 -8.8656097e-06 -0.0065280254 0 11615500 -0.0065280341 -0.0065280341 1.9501259e-06 6.5735864e-06 7.877718e-06 -8.6009266e-06 -0.0065280341 0 11615600 -0.0065280425 -0.0065280425 1.9036002e-06 6.3952258e-06 7.6636977e-06 -8.3481229e-06 -0.0065280425 0 11615700 -0.0065280507 -0.0065280507 1.8579491e-06 6.2231409e-06 7.4572577e-06 -8.1065512e-06 -0.0065280507 0 11615800 -0.0065280587 -0.0065280587 1.8131916e-06 6.0570841e-06 7.2580953e-06 -7.8756047e-06 -0.0065280587 0 11615900 -0.0065280664 -0.0065280664 1.7693418e-06 5.8968183e-06 7.065921e-06 -7.6547138e-06 -0.0065280664 0 11616000 -0.0065280739 -0.0065280739 1.7264101e-06 5.7421167e-06 6.8804579e-06 -7.4433444e-06 -0.0065280739 0 11616100 -0.0065280813 -0.0065280813 1.6844029e-06 5.592762e-06 6.7014411e-06 -7.2409946e-06 -0.0065280813 0 11616200 -0.0065280885 -0.0065280885 1.6433235e-06 5.4485462e-06 6.5286172e-06 -7.0471931e-06 -0.0065280885 0 11616300 -0.0065280955 -0.0065280955 1.6031723e-06 5.3092702e-06 6.3617437e-06 -6.861497e-06 -0.0065280955 0 11616400 -0.0065281023 -0.0065281023 1.5639472e-06 5.1747431e-06 6.2005886e-06 -6.6834899e-06 -0.0065281023 0 11616500 -0.006528109 -0.006528109 1.5256439e-06 5.0447821e-06 6.0449296e-06 -6.5127801e-06 -0.006528109 0 11616600 -0.0065281155 -0.0065281155 1.4882558e-06 4.9192122e-06 5.8945539e-06 -6.3489987e-06 -0.0065281155 0 11616700 -0.0065281219 -0.0065281219 1.4517749e-06 4.7978654e-06 5.749258e-06 -6.1917988e-06 -0.0065281219 0 11616800 -0.0065281282 -0.0065281282 1.4161914e-06 4.680581e-06 5.6088465e-06 -6.0408533e-06 -0.0065281282 0 11616900 -0.0065281343 -0.0065281343 1.3814944e-06 4.5672047e-06 5.4731327e-06 -5.8958542e-06 -0.0065281343 0 11617000 -0.0065281403 -0.0065281403 1.3476718e-06 4.4575888e-06 5.3419373e-06 -5.7565108e-06 -0.0065281403 0 11617100 -0.0065281462 -0.0065281462 1.3147103e-06 4.3515914e-06 5.2150888e-06 -5.6225492e-06 -0.0065281462 0 11617200 -0.0065281521 -0.0065281521 1.2825961e-06 4.2490766e-06 5.0924226e-06 -5.4937109e-06 -0.0065281521 0 11617300 -0.0065281578 -0.0065281578 1.2513145e-06 4.149914e-06 4.9737811e-06 -5.3697516e-06 -0.0065281578 0 11617400 -0.0065281634 -0.0065281634 1.2208502e-06 4.0539786e-06 4.859013e-06 -5.2504409e-06 -0.0065281634 0 11617500 -0.0065281689 -0.0065281689 1.1911876e-06 3.9611504e-06 4.7479733e-06 -5.1355608e-06 -0.0065281689 0 11617600 -0.0065281743 -0.0065281743 1.1623106e-06 3.8713142e-06 4.640523e-06 -5.0249054e-06 -0.0065281743 0 11617700 -0.0065281796 -0.0065281796 1.1342028e-06 3.7843595e-06 4.5365288e-06 -4.91828e-06 -0.0065281796 0 11617800 -0.0065281849 -0.0065281849 1.1068476e-06 3.7001803e-06 4.4358626e-06 -4.8155002e-06 -0.0065281849 0 11617900 -0.0065281901 -0.0065281901 1.0802283e-06 3.6186748e-06 4.3384016e-06 -4.7163916e-06 -0.0065281901 0 11618000 -0.0065281952 -0.0065281952 1.0543281e-06 3.5397452e-06 4.2440282e-06 -4.6207892e-06 -0.0065281952 0 11618100 -0.0065282002 -0.0065282002 1.0291302e-06 3.4632978e-06 4.1526291e-06 -4.5285363e-06 -0.0065282002 0 11618200 -0.0065282052 -0.0065282052 1.0046178e-06 3.3892423e-06 4.064096e-06 -4.4394848e-06 -0.0065282052 0 11618300 -0.0065282101 -0.0065282101 9.8077428e-07 3.3174924e-06 3.9783244e-06 -4.353494e-06 -0.0065282101 0 11618400 -0.0065282149 -0.0065282149 9.5758292e-07 3.2479648e-06 3.8952145e-06 -4.2704305e-06 -0.0065282149 0 11618500 -0.0065282197 -0.0065282197 9.3502729e-07 3.1805797e-06 3.8146702e-06 -4.190168e-06 -0.0065282197 0 11618600 -0.0065282244 -0.0065282244 9.130911e-07 3.1152604e-06 3.736599e-06 -4.1125861e-06 -0.0065282244 0 11618700 -0.0065282291 -0.0065282291 8.9175825e-07 3.0519331e-06 3.6609126e-06 -4.0375709e-06 -0.0065282291 0 11618800 -0.0065282337 -0.0065282337 8.7101289e-07 2.9905271e-06 3.5875256e-06 -3.9650141e-06 -0.0065282337 0 11618900 -0.0065282383 -0.0065282383 8.5083935e-07 2.9309743e-06 3.5163563e-06 -3.8948125e-06 -0.0065282383 0 11619000 -0.0065282428 -0.0065282428 8.3122227e-07 2.8732092e-06 3.4473261e-06 -3.8268684e-06 -0.0065282428 0 11619100 -0.0065282472 -0.0065282472 8.1214654e-07 2.8171689e-06 3.3803593e-06 -3.7610886e-06 -0.0065282472 0 11619200 -0.0065282516 -0.0065282516 7.9359732e-07 2.7627929e-06 3.3153835e-06 -3.6973845e-06 -0.0065282516 0 11619300 -0.006528256 -0.006528256 7.7556007e-07 2.7100232e-06 3.2523288e-06 -3.6356717e-06 -0.006528256 0 11619400 -0.0065282603 -0.0065282603 7.5802054e-07 2.6588036e-06 3.1911281e-06 -3.5758701e-06 -0.0065282603 0 11619500 -0.0065282646 -0.0065282646 7.409648e-07 2.6090806e-06 3.1317168e-06 -3.517903e-06 -0.0065282646 0 11619600 -0.0065282688 -0.0065282688 7.2437918e-07 2.5608023e-06 3.0740329e-06 -3.4616977e-06 -0.0065282688 0 11619700 -0.006528273 -0.006528273 7.0825037e-07 2.513919e-06 3.0180167e-06 -3.4071846e-06 -0.006528273 0 11619800 -0.0065282771 -0.0065282771 6.9256536e-07 2.4683827e-06 2.9636109e-06 -3.3542976e-06 -0.0065282771 0 11619900 -0.0065282813 -0.0065282813 6.7731141e-07 2.4241475e-06 2.9107602e-06 -3.3029734e-06 -0.0065282813 0 11620000 -0.0065282853 -0.0065282853 6.6247615e-07 2.381169e-06 2.8594114e-06 -3.2531519e-06 -0.0065282853 0 11620100 -0.0065282894 -0.0065282894 6.4804748e-07 2.3394044e-06 2.8095134e-06 -3.2047754e-06 -0.0065282894 0 11620200 -0.0065282934 -0.0065282934 6.3401362e-07 2.2988129e-06 2.7610171e-06 -3.1577891e-06 -0.0065282934 0 11620300 -0.0065282974 -0.0065282974 6.203631e-07 2.2593547e-06 2.713875e-06 -3.1121404e-06 -0.0065282974 0 11620400 -0.0065283013 -0.0065283013 6.0708474e-07 2.2209919e-06 2.6680417e-06 -3.0677793e-06 -0.0065283013 0 11620500 -0.0065283052 -0.0065283052 5.9416766e-07 2.1836877e-06 2.6234731e-06 -3.0246579e-06 -0.0065283052 0 11620600 -0.0065283091 -0.0065283091 5.816013e-07 2.147407e-06 2.5801272e-06 -2.9827303e-06 -0.0065283091 0 11620700 -0.0065283129 -0.0065283129 5.6937534e-07 2.1121157e-06 2.5379631e-06 -2.9419528e-06 -0.0065283129 0 11620800 -0.0065283167 -0.0065283167 5.5747979e-07 2.0777811e-06 2.4969417e-06 -2.9022835e-06 -0.0065283167 0 11620900 -0.0065283205 -0.0065283205 5.4590492e-07 2.0443716e-06 2.4570254e-06 -2.8636822e-06 -0.0065283205 0 11621000 -0.0065283243 -0.0065283243 5.3464128e-07 2.011857e-06 2.4181776e-06 -2.8261107e-06 -0.0065283243 0 11621100 -0.006528328 -0.006528328 5.2367968e-07 1.9802078e-06 2.3803635e-06 -2.7895322e-06 -0.006528328 0 11621200 -0.0065283317 -0.0065283317 5.1301121e-07 1.9493959e-06 2.3435493e-06 -2.7539116e-06 -0.0065283317 0 11621300 -0.0065283353 -0.0065283353 5.0262721e-07 1.9193942e-06 2.3077024e-06 -2.719215e-06 -0.0065283353 0 11621400 -0.006528339 -0.006528339 4.9251926e-07 1.8901764e-06 2.2727916e-06 -2.6854103e-06 -0.006528339 0 11621500 -0.0065283426 -0.0065283426 4.8267921e-07 1.8617173e-06 2.2387867e-06 -2.6524664e-06 -0.0065283426 0 11621600 -0.0065283462 -0.0065283462 4.7309914e-07 1.8339926e-06 2.2056586e-06 -2.6203538e-06 -0.0065283462 0 11621700 -0.0065283498 -0.0065283498 4.6377136e-07 1.8069787e-06 2.1733792e-06 -2.5890438e-06 -0.0065283498 0 11621800 -0.0065283533 -0.0065283533 4.546884e-07 1.7806531e-06 2.1419215e-06 -2.5585094e-06 -0.0065283533 0 11621900 -0.0065283568 -0.0065283568 4.4584304e-07 1.7549939e-06 2.1112593e-06 -2.5287241e-06 -0.0065283568 0 11622000 -0.0065283603 -0.0065283603 4.3722827e-07 1.7299802e-06 2.0813676e-06 -2.499663e-06 -0.0065283603 0 11622100 -0.0065283638 -0.0065283638 4.2883728e-07 1.7055915e-06 2.0522221e-06 -2.4713018e-06 -0.0065283638 0 11622200 -0.0065283672 -0.0065283672 4.2066347e-07 1.6818083e-06 2.0237995e-06 -2.4436174e-06 -0.0065283672 0 11622300 -0.0065283707 -0.0065283707 4.1270045e-07 1.6586118e-06 1.996077e-06 -2.4165875e-06 -0.0065283707 0 11622400 -0.0065283741 -0.0065283741 4.04942e-07 1.6359837e-06 1.969033e-06 -2.3901907e-06 -0.0065283741 0 11622500 -0.0065283775 -0.0065283775 3.9738211e-07 1.6139064e-06 1.9426465e-06 -2.3644066e-06 -0.0065283775 0 11622600 -0.0065283808 -0.0065283808 3.9001497e-07 1.592363e-06 1.9168971e-06 -2.3392152e-06 -0.0065283808 0 11622700 -0.0065283842 -0.0065283842 3.8283491e-07 1.571337e-06 1.8917654e-06 -2.3145977e-06 -0.0065283842 0 11622800 -0.0065283875 -0.0065283875 3.7583646e-07 1.5508127e-06 1.8672324e-06 -2.2905358e-06 -0.0065283875 0 11622900 -0.0065283908 -0.0065283908 3.6901432e-07 1.5307748e-06 1.84328e-06 -2.2670118e-06 -0.0065283908 0 11623000 -0.0065283941 -0.0065283941 3.6236333e-07 1.5112086e-06 1.8198904e-06 -2.244009e-06 -0.0065283941 0 11623100 -0.0065283973 -0.0065283973 3.5587852e-07 1.4920998e-06 1.7970468e-06 -2.221511e-06 -0.0065283973 0 11623200 -0.0065284006 -0.0065284006 3.4955505e-07 1.4734346e-06 1.7747327e-06 -2.1995022e-06 -0.0065284006 0 11623300 -0.0065284038 -0.0065284038 3.4338823e-07 1.4552e-06 1.7529323e-06 -2.1779675e-06 -0.0065284038 0 11623400 -0.006528407 -0.006528407 3.3737355e-07 1.4373829e-06 1.7316302e-06 -2.1568924e-06 -0.006528407 0 11623500 -0.0065284102 -0.0065284102 3.3150659e-07 1.419971e-06 1.7108117e-06 -2.136263e-06 -0.0065284102 0 11623600 -0.0065284134 -0.0065284134 3.257831e-07 1.4029525e-06 1.6904626e-06 -2.1160658e-06 -0.0065284134 0 11623700 -0.0065284165 -0.0065284165 3.2019894e-07 1.3863156e-06 1.670569e-06 -2.0962877e-06 -0.0065284165 0 11623800 -0.0065284197 -0.0065284197 3.1475012e-07 1.3700492e-06 1.6511175e-06 -2.0769164e-06 -0.0065284197 0 11623900 -0.0065284228 -0.0065284228 3.0943276e-07 1.3541426e-06 1.6320953e-06 -2.0579397e-06 -0.0065284228 0 11624000 -0.0065284259 -0.0065284259 3.0424311e-07 1.3385853e-06 1.61349e-06 -2.039346e-06 -0.0065284259 0 11624100 -0.006528429 -0.006528429 2.9917754e-07 1.3233673e-06 1.5952896e-06 -2.0211242e-06 -0.006528429 0 11624200 -0.006528432 -0.006528432 2.942325e-07 1.3084787e-06 1.5774823e-06 -2.0032635e-06 -0.006528432 0 11624300 -0.0065284351 -0.0065284351 2.8940459e-07 1.2939102e-06 1.5600569e-06 -1.9857533e-06 -0.0065284351 0 11624400 -0.0065284381 -0.0065284381 2.8469049e-07 1.2796526e-06 1.5430026e-06 -1.9685838e-06 -0.0065284381 0 11624500 -0.0065284411 -0.0065284411 2.8008699e-07 1.2656972e-06 1.5263089e-06 -1.951745e-06 -0.0065284411 0 11624596 -0.006528444 -0.006528444 2.757688e-07 1.2525763e-06 1.5106126e-06 -1.9358825e-06 -0.006528444 0 Loop time of 43.7066 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652793534585 -0.00652844397664 -0.00652844400659 Force two-norm initial, final = 3.97182e-05 5.47264e-06 Force max component initial, final = 3.78991e-05 1.05054e-06 Final line search alpha, max atom move = 1 1.05054e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.447 | 39.447 | 39.447 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1237 | 1.1237 | 1.1237 | 0.0 | 2.57 Output | 0.06472 | 0.06472 | 0.06472 | 0.0 | 0.15 Modify | 0.063848 | 0.063848 | 0.063848 | 0.0 | 0.15 Other | | 3.007 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11624596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624596 -0.0065263215 -0.0065263215 0.003179434 -0.0013801857 3.5998448e-05 0.010882489 -0.0065263215 0 11624600 -0.0065263244 -0.0065263244 0.0017940451 -0.0015785992 -0.00045510819 0.0074158428 -0.0065263244 0 11624700 -0.0065263349 -0.0065263349 2.0299464e-06 4.1457504e-06 7.9862569e-06 -6.042168e-06 -0.0065263349 0 11624800 -0.0065263426 -0.0065263426 1.9704159e-06 6.6227131e-06 7.2613492e-06 -7.9728147e-06 -0.0065263426 0 11624900 -0.0065263501 -0.0065263501 1.9227594e-06 6.4464758e-06 7.0590861e-06 -7.7372836e-06 -0.0065263501 0 11625000 -0.0065263574 -0.0065263574 1.8760436e-06 6.2718377e-06 6.8677333e-06 -7.5114401e-06 -0.0065263574 0 11625100 -0.0065263645 -0.0065263645 1.8302783e-06 6.1032993e-06 6.6831098e-06 -7.2955742e-06 -0.0065263645 0 11625200 -0.0065263714 -0.0065263714 1.7854738e-06 5.9406337e-06 6.50494e-06 -7.0891523e-06 -0.0065263714 0 11625300 -0.0065263781 -0.0065263781 1.7416367e-06 5.7836123e-06 6.332971e-06 -6.8916731e-06 -0.0065263781 0 11625400 -0.0065263846 -0.0065263846 1.6987704e-06 5.632016e-06 6.1669609e-06 -6.7026658e-06 -0.0065263846 0 11625500 -0.006526391 -0.006526391 1.656875e-06 5.485635e-06 6.0066779e-06 -6.521688e-06 -0.006526391 0 11625600 -0.0065263972 -0.0065263972 1.6159482e-06 5.3442684e-06 5.8519002e-06 -6.348324e-06 -0.0065263972 0 11625700 -0.0065264033 -0.0065264033 1.5759854e-06 5.2077235e-06 5.7024153e-06 -6.1821826e-06 -0.0065264033 0 11625800 -0.0065264092 -0.0065264092 1.5369798e-06 5.0758158e-06 5.5580196e-06 -6.022896e-06 -0.0065264092 0 11625900 -0.006526415 -0.006526415 1.4989229e-06 4.9483684e-06 5.418518e-06 -5.8701177e-06 -0.006526415 0 11626000 -0.0065264207 -0.0065264207 1.4618046e-06 4.8252117e-06 5.2837236e-06 -5.7235216e-06 -0.0065264207 0 11626100 -0.0065264263 -0.0065264263 1.4256133e-06 4.7061831e-06 5.1534572e-06 -5.5828004e-06 -0.0065264263 0 11626200 -0.0065264318 -0.0065264318 1.3903364e-06 4.5911267e-06 5.0275471e-06 -5.4476646e-06 -0.0065264318 0 11626300 -0.0065264371 -0.0065264371 1.3559602e-06 4.4798929e-06 4.9058286e-06 -5.3178409e-06 -0.0065264371 0 11626400 -0.0065264424 -0.0065264424 1.3224701e-06 4.3723384e-06 4.7881439e-06 -5.1930718e-06 -0.0065264424 0 11626500 -0.0065264476 -0.0065264476 1.2898509e-06 4.2683254e-06 4.6743414e-06 -5.0731141e-06 -0.0065264476 0 11626600 -0.0065264526 -0.0065264526 1.2580866e-06 4.1677222e-06 4.564276e-06 -4.9577382e-06 -0.0065264526 0 11626700 -0.0065264576 -0.0065264576 1.227161e-06 4.0704018e-06 4.4578084e-06 -4.8467273e-06 -0.0065264576 0 11626800 -0.0065264625 -0.0065264625 1.1970571e-06 3.9762429e-06 4.3548047e-06 -4.7398764e-06 -0.0065264625 0 11626900 -0.0065264674 -0.0065264674 1.1677579e-06 3.8851286e-06 4.2551368e-06 -4.6369918e-06 -0.0065264674 0 11627000 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6.0586833e-07 2.2150232e-06 2.4289481e-06 -2.8263663e-06 -0.0065265813 0 11629800 -0.0065265848 -0.0065265848 5.9283527e-07 2.1774237e-06 2.387844e-06 -2.7867619e-06 -0.0065265848 0 11629900 -0.0065265883 -0.0065265883 5.8015842e-07 2.1408671e-06 2.3478798e-06 -2.7482717e-06 -0.0065265883 0 11630000 -0.0065265918 -0.0065265918 5.6782726e-07 2.1053185e-06 2.3090177e-06 -2.7108544e-06 -0.0065265918 0 11630100 -0.0065265953 -0.0065265953 5.558316e-07 2.0707446e-06 2.2712209e-06 -2.6744707e-06 -0.0065265953 0 11630200 -0.0065265987 -0.0065265987 5.4416152e-07 2.0371131e-06 2.2344544e-06 -2.6390829e-06 -0.0065265987 0 11630300 -0.0065266021 -0.0065266021 5.328074e-07 2.0043931e-06 2.1986841e-06 -2.604655e-06 -0.0065266021 0 11630400 -0.0065266055 -0.0065266055 5.2175984e-07 1.9725546e-06 2.1638773e-06 -2.5711523e-06 -0.0065266055 0 11630500 -0.0065266088 -0.0065266088 5.1100979e-07 1.9415688e-06 2.1300025e-06 -2.5385419e-06 -0.0065266088 0 11630600 -0.0065266122 -0.0065266122 5.0054842e-07 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1.8363442e-06 -2.2551526e-06 -0.0065266413 0 11631600 -0.0065266444 -0.0065266444 4.1004733e-07 1.6497328e-06 1.8109386e-06 -2.2305294e-06 -0.0065266444 0 11631700 -0.0065266475 -0.0065266475 4.022485e-07 1.6270746e-06 1.7861644e-06 -2.2064935e-06 -0.0065266475 0 11631800 -0.0065266506 -0.0065266506 3.9465089e-07 1.6049763e-06 1.762002e-06 -2.1830257e-06 -0.0065266506 0 11631900 -0.0065266537 -0.0065266537 3.8724854e-07 1.5834205e-06 1.7384324e-06 -2.1601073e-06 -0.0065266537 0 11632000 -0.0065266568 -0.0065266568 3.8003571e-07 1.5623905e-06 1.7154372e-06 -2.1377206e-06 -0.0065266568 0 11632100 -0.0065266598 -0.0065266598 3.7300684e-07 1.54187e-06 1.6929989e-06 -2.1158484e-06 -0.0065266598 0 11632200 -0.0065266629 -0.0065266629 3.6615651e-07 1.5218436e-06 1.6711003e-06 -2.0944743e-06 -0.0065266629 0 11632300 -0.0065266659 -0.0065266659 3.5947948e-07 1.502296e-06 1.6497249e-06 -2.0735825e-06 -0.0065266659 0 11632400 -0.0065266689 -0.0065266689 3.529707e-07 1.4832128e-06 1.6288569e-06 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-0.0065266952 0 11633400 -0.006526698 -0.006526698 2.961265e-07 1.3150528e-06 1.4449481e-06 -1.8716215e-06 -0.006526698 0 11633500 -0.0065267009 -0.0065267009 2.9117526e-07 1.3002475e-06 1.428754e-06 -1.8554757e-06 -0.0065267009 0 11633600 -0.0065267037 -0.0065267037 2.8634237e-07 1.285766e-06 1.4129137e-06 -1.8396526e-06 -0.0065267037 0 11633700 -0.0065267065 -0.0065267065 2.8162447e-07 1.2715991e-06 1.3974171e-06 -1.8241427e-06 -0.0065267065 0 11633800 -0.0065267093 -0.0065267093 2.770183e-07 1.2577377e-06 1.3822542e-06 -1.808937e-06 -0.0065267093 0 11633900 -0.0065267121 -0.0065267121 2.7252068e-07 1.2441731e-06 1.3674157e-06 -1.7940268e-06 -0.0065267121 0 11634000 -0.0065267148 -0.0065267148 2.6812858e-07 1.2308969e-06 1.3528923e-06 -1.7794035e-06 -0.0065267148 0 11634100 -0.0065267176 -0.0065267176 2.63839e-07 1.217901e-06 1.338675e-06 -1.765059e-06 -0.0065267176 0 11634200 -0.0065267203 -0.0065267203 2.5964907e-07 1.2051774e-06 1.3247553e-06 -1.7509855e-06 -0.0065267203 0 11634300 -0.0065267231 -0.0065267231 2.5555602e-07 1.1927186e-06 1.3111248e-06 -1.7371754e-06 -0.0065267231 0 11634400 -0.0065267258 -0.0065267258 2.5155712e-07 1.1805171e-06 1.2977755e-06 -1.7236213e-06 -0.0065267258 0 11634500 -0.0065267285 -0.0065267285 2.4764978e-07 1.1685659e-06 1.2846996e-06 -1.7103161e-06 -0.0065267285 0 11634596 -0.0065267311 -0.0065267311 2.4398251e-07 1.1573216e-06 1.2723969e-06 -1.697771e-06 -0.0065267311 0 Loop time of 43.7842 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652632153758 -0.00652673102986 -0.00652673105673 Force two-norm initial, final = 3.04677e-05 5.18336e-06 Force max component initial, final = 2.88462e-05 9.61632e-07 Final line search alpha, max atom move = 1 9.61632e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.604 | 39.604 | 39.604 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0204 | 1.0204 | 1.0204 | 0.0 | 2.33 Output | 0.0035315 | 0.0035315 | 0.0035315 | 0.0 | 0.01 Modify | 0.051469 | 0.051469 | 0.051469 | 0.0 | 0.12 Other | | 3.105 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11634596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11634596 -0.0065252792 -0.0065252792 0.0021981211 -0.00095800348 4.9590898e-05 0.007502776 -0.0065252792 0 11634600 -0.0065252806 -0.0065252806 0.0012411281 -0.0010941467 -0.0002960401 0.005113571 -0.0065252806 0 11634700 -0.0065252871 -0.0065252871 1.5658953e-06 3.1932191e-06 5.5969494e-06 -4.0924825e-06 -0.0065252871 0 11634800 -0.0065252922 -0.0065252922 1.5196674e-06 4.9220878e-06 5.0856913e-06 -5.4487769e-06 -0.0065252922 0 11634900 -0.0065252972 -0.0065252972 1.4816032e-06 4.7997673e-06 4.9532598e-06 -5.3082176e-06 -0.0065252972 0 11635000 -0.0065253022 -0.0065253022 1.444486e-06 4.6783444e-06 4.8279677e-06 -5.1728542e-06 -0.0065253022 0 11635100 -0.006525307 -0.006525307 1.408301e-06 4.5609933e-06 4.7068972e-06 -5.0429874e-06 -0.006525307 0 11635200 -0.0065253117 -0.0065253117 1.3730354e-06 4.4475693e-06 4.5898817e-06 -4.918345e-06 -0.0065253117 0 11635300 -0.0065253163 -0.0065253163 1.3386749e-06 4.3379257e-06 4.4767694e-06 -4.7986704e-06 -0.0065253163 0 11635400 -0.0065253208 -0.0065253208 1.3052049e-06 4.2319216e-06 4.3674146e-06 -4.6837214e-06 -0.0065253208 0 11635500 -0.0065253253 -0.0065253253 1.2726099e-06 4.1294216e-06 4.2616774e-06 -4.5732695e-06 -0.0065253253 0 11635600 -0.0065253297 -0.0065253297 1.2408736e-06 4.0302961e-06 4.1594236e-06 -4.4670989e-06 -0.0065253297 0 11635700 -0.006525334 -0.006525334 1.2099796e-06 3.9344203e-06 4.0605243e-06 -4.3650059e-06 -0.006525334 0 11635800 -0.0065253382 -0.0065253382 1.1799108e-06 3.8416745e-06 3.9648559e-06 -4.2667979e-06 -0.0065253382 0 11635900 -0.0065253424 -0.0065253424 1.1506502e-06 3.7519439e-06 3.8722996e-06 -4.172293e-06 -0.0065253424 0 11636000 -0.0065253465 -0.0065253465 1.1221802e-06 3.6651181e-06 3.7827412e-06 -4.0813188e-06 -0.0065253465 0 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-0.0065253845 -0.0065253845 8.771029e-07 2.9352335e-06 3.0299487e-06 -3.3338735e-06 -0.0065253845 0 11637100 -0.0065253881 -0.0065253881 8.5617752e-07 2.8742006e-06 2.9670048e-06 -3.2726728e-06 -0.0065253881 0 11637200 -0.0065253916 -0.0065253916 8.3583676e-07 2.8150408e-06 2.9059932e-06 -3.2135237e-06 -0.0065253916 0 11637300 -0.0065253951 -0.0065253951 8.1606471e-07 2.7576882e-06 2.8468458e-06 -3.1563399e-06 -0.0065253951 0 11637400 -0.0065253986 -0.0065253986 7.9684581e-07 2.7020793e-06 2.7894972e-06 -3.1010391e-06 -0.0065253986 0 11637500 -0.006525402 -0.006525402 7.7816476e-07 2.6481531e-06 2.7338844e-06 -3.0475432e-06 -0.006525402 0 11637600 -0.0065254054 -0.0065254054 7.6000658e-07 2.5958509e-06 2.6799468e-06 -2.9957779e-06 -0.0065254054 0 11637700 -0.0065254087 -0.0065254087 7.423566e-07 2.5451162e-06 2.6276259e-06 -2.9456724e-06 -0.0065254087 0 11637800 -0.0065254121 -0.0065254121 7.2520047e-07 2.4958947e-06 2.5768659e-06 -2.8971592e-06 -0.0065254121 0 11637900 -0.0065254154 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5.7787496e-07 2.0763092e-06 2.1441732e-06 -2.4868575e-06 -0.0065254439 0 11638900 -0.006525447 -0.006525447 5.6529626e-07 2.040676e-06 2.1074272e-06 -2.4522143e-06 -0.006525447 0 11639000 -0.00652545 -0.00652545 5.5306419e-07 2.0060421e-06 2.0717117e-06 -2.4185611e-06 -0.00652545 0 11639100 -0.006525453 -0.006525453 5.4116848e-07 1.9723742e-06 2.0369924e-06 -2.3858612e-06 -0.006525453 0 11639200 -0.006525456 -0.006525456 5.2959919e-07 1.9396405e-06 2.0032363e-06 -2.3540792e-06 -0.006525456 0 11639300 -0.006525459 -0.006525459 5.183466e-07 1.9078099e-06 1.9704115e-06 -2.3231817e-06 -0.006525459 0 11639400 -0.0065254619 -0.0065254619 5.074013e-07 1.8768527e-06 1.9384874e-06 -2.2931362e-06 -0.0065254619 0 11639500 -0.0065254649 -0.0065254649 4.9675414e-07 1.8467402e-06 1.9074343e-06 -2.2639121e-06 -0.0065254649 0 11639600 -0.0065254678 -0.0065254678 4.8639625e-07 1.8174448e-06 1.8772237e-06 -2.2354797e-06 -0.0065254678 0 11639700 -0.0065254707 -0.0065254707 4.7631901e-07 1.7889398e-06 1.8478281e-06 -2.2078108e-06 -0.0065254707 0 11639800 -0.0065254736 -0.0065254736 4.6651405e-07 1.7611995e-06 1.8192209e-06 -2.1808783e-06 -0.0065254736 0 11639900 -0.0065254765 -0.0065254765 4.5697325e-07 1.7341991e-06 1.7913768e-06 -2.1546561e-06 -0.0065254765 0 11640000 -0.0065254793 -0.0065254793 4.4768873e-07 1.7079147e-06 1.7642708e-06 -2.1291193e-06 -0.0065254793 0 11640100 -0.0065254821 -0.0065254821 4.3865285e-07 1.6823233e-06 1.7378795e-06 -2.1042442e-06 -0.0065254821 0 11640200 -0.006525485 -0.006525485 4.2985821e-07 1.6574026e-06 1.7121797e-06 -2.0800076e-06 -0.006525485 0 11640300 -0.0065254878 -0.0065254878 4.2129759e-07 1.6331312e-06 1.6871493e-06 -2.0563878e-06 -0.0065254878 0 11640400 -0.0065254906 -0.0065254906 4.1296404e-07 1.6094885e-06 1.6627672e-06 -2.0333635e-06 -0.0065254906 0 11640500 -0.0065254933 -0.0065254933 4.0485079e-07 1.5864544e-06 1.6390126e-06 -2.0109146e-06 -0.0065254933 0 11640600 -0.0065254961 -0.0065254961 3.969513e-07 1.5640098e-06 1.6158657e-06 -1.9890216e-06 -0.0065254961 0 11640700 -0.0065254988 -0.0065254988 3.8925919e-07 1.542136e-06 1.5933074e-06 -1.9676658e-06 -0.0065254988 0 11640800 -0.0065255016 -0.0065255016 3.8176831e-07 1.5208151e-06 1.5713192e-06 -1.9468293e-06 -0.0065255016 0 11640900 -0.0065255043 -0.0065255043 3.7447268e-07 1.5000298e-06 1.5498832e-06 -1.9264949e-06 -0.0065255043 0 11641000 -0.006525507 -0.006525507 3.6736653e-07 1.4797635e-06 1.5289822e-06 -1.9066461e-06 -0.006525507 0 11641100 -0.0065255097 -0.0065255097 3.6044423e-07 1.4599999e-06 1.5085996e-06 -1.8872668e-06 -0.0065255097 0 11641200 -0.0065255124 -0.0065255124 3.5370035e-07 1.4407236e-06 1.4887193e-06 -1.8683419e-06 -0.0065255124 0 11641300 -0.006525515 -0.006525515 3.4712963e-07 1.4219195e-06 1.4693259e-06 -1.8498565e-06 -0.006525515 0 11641400 -0.0065255177 -0.0065255177 3.4072695e-07 1.4035731e-06 1.4504044e-06 -1.8317967e-06 -0.0065255177 0 11641500 -0.0065255203 -0.0065255203 3.3448738e-07 1.3856704e-06 1.4319404e-06 -1.8141487e-06 -0.0065255203 0 11641600 -0.0065255229 -0.0065255229 3.2840611e-07 1.3681979e-06 1.4139199e-06 -1.7968995e-06 -0.0065255229 0 11641700 -0.0065255255 -0.0065255255 3.2247849e-07 1.3511425e-06 1.3963294e-06 -1.7800364e-06 -0.0065255255 0 11641800 -0.0065255281 -0.0065255281 3.1670004e-07 1.3344915e-06 1.3791559e-06 -1.7635473e-06 -0.0065255281 0 11641900 -0.0065255307 -0.0065255307 3.1106639e-07 1.3182329e-06 1.3623869e-06 -1.7474207e-06 -0.0065255307 0 11642000 -0.0065255333 -0.0065255333 3.0557331e-07 1.3023548e-06 1.3460102e-06 -1.7316451e-06 -0.0065255333 0 11642100 -0.0065255359 -0.0065255359 3.0021671e-07 1.2868458e-06 1.330014e-06 -1.7162097e-06 -0.0065255359 0 11642200 -0.0065255384 -0.0065255384 2.9499262e-07 1.271695e-06 1.3143871e-06 -1.7011043e-06 -0.0065255384 0 11642300 -0.006525541 -0.006525541 2.8989721e-07 1.2568917e-06 1.2991185e-06 -1.6863186e-06 -0.006525541 0 11642400 -0.0065255435 -0.0065255435 2.8492675e-07 1.2424256e-06 1.2841976e-06 -1.671843e-06 -0.0065255435 0 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-0.0065255682 2.4135367e-07 1.1142844e-06 1.1520193e-06 -1.5422427e-06 -0.0065255682 0 11643500 -0.0065255706 -0.0065255706 2.3754264e-07 1.1029402e-06 1.1403169e-06 -1.5306292e-06 -0.0065255706 0 11643600 -0.006525573 -0.006525573 2.3381995e-07 1.0918335e-06 1.1288594e-06 -1.519233e-06 -0.006525573 0 11643700 -0.0065255754 -0.0065255754 2.3018314e-07 1.0809577e-06 1.1176399e-06 -1.5080482e-06 -0.0065255754 0 11643800 -0.0065255778 -0.0065255778 2.2662981e-07 1.0703064e-06 1.1066519e-06 -1.4970689e-06 -0.0065255778 0 11643900 -0.0065255802 -0.0065255802 2.2315765e-07 1.0598734e-06 1.0958889e-06 -1.4862893e-06 -0.0065255802 0 11644000 -0.0065255826 -0.0065255826 2.1976441e-07 1.0496526e-06 1.0853447e-06 -1.475704e-06 -0.0065255826 0 11644100 -0.0065255849 -0.0065255849 2.1644789e-07 1.0396381e-06 1.0750132e-06 -1.4653077e-06 -0.0065255849 0 11644200 -0.0065255873 -0.0065255873 2.13206e-07 1.0298244e-06 1.0648887e-06 -1.4550951e-06 -0.0065255873 0 11644300 -0.0065255896 -0.0065255896 2.1003668e-07 1.020206e-06 1.0549655e-06 -1.4450615e-06 -0.0065255896 0 11644400 -0.006525592 -0.006525592 2.0693794e-07 1.0107775e-06 1.0452382e-06 -1.4352019e-06 -0.006525592 0 11644500 -0.0065255943 -0.0065255943 2.0390785e-07 1.0015339e-06 1.0357014e-06 -1.4255117e-06 -0.0065255943 0 11644596 -0.0065255965 -0.0065255965 2.0106185e-07 9.9282925e-07 1.0267207e-06 -1.4163644e-06 -0.0065255965 0 Loop time of 43.8729 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652527923288 -0.006525596472 -0.0065255964951 Force two-norm initial, final = 2.13578e-05 4.80616e-06 Force max component initial, final = 1.98926e-05 8.70232e-07 Final line search alpha, max atom move = 1 8.70232e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.427 | 39.427 | 39.427 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0645 | 1.0645 | 1.0645 | 0.0 | 2.43 Output | 0.040206 | 0.040206 | 0.040206 | 0.0 | 0.09 Modify | 0.067973 | 0.067973 | 0.067973 | 0.0 | 0.15 Other | | 3.273 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11644596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644596 -0.0065246636 -0.0065246636 0.0014183491 -0.00021535706 0.00015874965 0.0043116547 -0.0065246636 0 11644600 -0.0065246641 -0.0065246641 0.00080097491 -0.00040377428 -0.00010734171 0.0029140407 -0.0065246641 0 11644700 -0.0065246677 -0.0065246677 1.0180565e-06 2.3882e-06 3.2282852e-06 -2.5623158e-06 -0.0065246677 0 11644800 -0.006524671 -0.006524671 9.8880311e-07 3.1388417e-06 3.1430146e-06 -3.315447e-06 -0.006524671 0 11644900 -0.0065246742 -0.0065246742 9.6405859e-07 3.0681571e-06 3.070012e-06 -3.2459934e-06 -0.0065246742 0 11645000 -0.0065246774 -0.0065246774 9.4000339e-07 2.9984746e-06 3.0003015e-06 -3.178766e-06 -0.0065246774 0 11645100 -0.0065246805 -0.0065246805 9.1661916e-07 2.9310123e-06 2.9328181e-06 -3.1139729e-06 -0.0065246805 0 11645200 -0.0065246837 -0.0065246837 8.9388908e-07 2.8656938e-06 2.8674794e-06 -3.051506e-06 -0.0065246837 0 11645300 -0.0065246867 -0.0065246867 8.7179646e-07 2.8024428e-06 2.8042088e-06 -2.9912622e-06 -0.0065246867 0 11645400 -0.0065246897 -0.0065246897 8.5032482e-07 2.7411858e-06 2.7429328e-06 -2.9331441e-06 -0.0065246897 0 11645500 -0.0065246927 -0.0065246927 8.2945786e-07 2.681852e-06 2.6835808e-06 -2.8770592e-06 -0.0065246927 0 11645600 -0.0065246957 -0.0065246957 8.0917958e-07 2.6243735e-06 2.6260846e-06 -2.8229194e-06 -0.0065246957 0 11645700 -0.0065246986 -0.0065246986 7.8947414e-07 2.5686849e-06 2.5703788e-06 -2.7706413e-06 -0.0065246986 0 11645800 -0.0065247016 -0.0065247016 7.7032604e-07 2.5147232e-06 2.5164004e-06 -2.7201455e-06 -0.0065247016 0 11645900 -0.0065247044 -0.0065247044 7.5172e-07 2.4624278e-06 2.4640889e-06 -2.6713566e-06 -0.0065247044 0 11646000 -0.0065247073 -0.0065247073 7.3364108e-07 2.4117403e-06 2.4133858e-06 -2.6242029e-06 -0.0065247073 0 11646100 -0.0065247101 -0.0065247101 7.1607458e-07 2.3626048e-06 2.3642351e-06 -2.5786161e-06 -0.0065247101 0 11646200 -0.0065247129 -0.0065247129 6.9900613e-07 2.3149671e-06 2.3165827e-06 -2.5345314e-06 -0.0065247129 0 11646300 -0.0065247157 -0.0065247157 6.8242167e-07 2.2687753e-06 2.2703766e-06 -2.4918869e-06 -0.0065247157 0 11646400 -0.0065247185 -0.0065247185 6.6630744e-07 2.2239793e-06 2.2255668e-06 -2.4506238e-06 -0.0065247185 0 11646500 -0.0065247212 -0.0065247212 6.5064999e-07 2.1805309e-06 2.182105e-06 -2.410686e-06 -0.0065247212 0 11646600 -0.0065247239 -0.0065247239 6.3543618e-07 2.1383838e-06 2.1399448e-06 -2.3720201e-06 -0.0065247239 0 11646700 -0.0065247266 -0.0065247266 6.2065321e-07 2.0974933e-06 2.0990415e-06 -2.3345751e-06 -0.0065247266 0 11646800 -0.0065247293 -0.0065247293 6.0628856e-07 2.0578162e-06 2.0593521e-06 -2.2983026e-06 -0.0065247293 0 11646900 -0.0065247319 -0.0065247319 5.9233002e-07 2.0193113e-06 2.020835e-06 -2.2631562e-06 -0.0065247319 0 11647000 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-0.0065247575 4.7261571e-07 1.6906271e-06 1.6920461e-06 -1.9648261e-06 -0.0065247575 0 11648000 -0.00652476 -0.00652476 4.624057e-07 1.6626767e-06 1.6640865e-06 -1.9395461e-06 -0.00652476 0 11648100 -0.0065247625 -0.0065247625 4.5247854e-07 1.6355046e-06 1.6369055e-06 -1.9149745e-06 -0.0065247625 0 11648200 -0.0065247649 -0.0065247649 4.4282575e-07 1.6090854e-06 1.6104775e-06 -1.8910856e-06 -0.0065247649 0 11648300 -0.0065247674 -0.0065247674 4.3343908e-07 1.5833942e-06 1.5847778e-06 -1.8678548e-06 -0.0065247674 0 11648400 -0.0065247698 -0.0065247698 4.2431053e-07 1.5584073e-06 1.5597825e-06 -1.8452582e-06 -0.0065247698 0 11648500 -0.0065247722 -0.0065247722 4.1543233e-07 1.5341017e-06 1.5354687e-06 -1.8232734e-06 -0.0065247722 0 11648600 -0.0065247746 -0.0065247746 4.0679697e-07 1.5104552e-06 1.5118143e-06 -1.8018786e-06 -0.0065247746 0 11648700 -0.006524777 -0.006524777 3.9839711e-07 1.4874465e-06 1.4887977e-06 -1.7810529e-06 -0.006524777 0 11648800 -0.0065247794 -0.0065247794 3.902257e-07 1.465055e-06 1.4663986e-06 -1.7607765e-06 -0.0065247794 0 11648900 -0.0065247817 -0.0065247817 3.8227585e-07 1.4432608e-06 1.4445968e-06 -1.7410301e-06 -0.0065247817 0 11649000 -0.0065247841 -0.0065247841 3.7454089e-07 1.4220447e-06 1.4233734e-06 -1.7217954e-06 -0.0065247841 0 11649100 -0.0065247864 -0.0065247864 3.6701438e-07 1.4013882e-06 1.4027096e-06 -1.7030547e-06 -0.0065247864 0 11649200 -0.0065247888 -0.0065247888 3.5969001e-07 1.3812734e-06 1.3825878e-06 -1.6847912e-06 -0.0065247888 0 11649300 -0.0065247911 -0.0065247911 3.5256176e-07 1.3616832e-06 1.3629906e-06 -1.6669885e-06 -0.0065247911 0 11649400 -0.0065247934 -0.0065247934 3.4562371e-07 1.3426008e-06 1.3439014e-06 -1.6496311e-06 -0.0065247934 0 11649500 -0.0065247957 -0.0065247957 3.3887017e-07 1.3240102e-06 1.3253041e-06 -1.6327039e-06 -0.0065247957 0 11649600 -0.006524798 -0.006524798 3.3229561e-07 1.305896e-06 1.3071833e-06 -1.6161925e-06 -0.006524798 0 11649700 -0.0065248003 -0.0065248003 3.2589468e-07 1.2882432e-06 1.289524e-06 -1.6000832e-06 -0.0065248003 0 11649800 -0.0065248025 -0.0065248025 3.1966217e-07 1.2710372e-06 1.2723118e-06 -1.5843625e-06 -0.0065248025 0 11649900 -0.0065248048 -0.0065248048 3.1359305e-07 1.2542643e-06 1.2555326e-06 -1.5690178e-06 -0.0065248048 0 11650000 -0.006524807 -0.006524807 3.0768247e-07 1.2379109e-06 1.2391731e-06 -1.5540366e-06 -0.006524807 0 11650100 -0.0065248093 -0.0065248093 3.0192568e-07 1.221964e-06 1.2232202e-06 -1.5394072e-06 -0.0065248093 0 11650200 -0.0065248115 -0.0065248115 2.9631812e-07 1.2064111e-06 1.2076614e-06 -1.5251182e-06 -0.0065248115 0 11650300 -0.0065248137 -0.0065248137 2.9085535e-07 1.19124e-06 1.1924845e-06 -1.5111585e-06 -0.0065248137 0 11650400 -0.006524816 -0.006524816 2.8553308e-07 1.1764391e-06 1.1776779e-06 -1.4975178e-06 -0.006524816 0 11650500 -0.0065248182 -0.0065248182 2.8034714e-07 1.1619971e-06 1.1632302e-06 -1.4841858e-06 -0.0065248182 0 11650600 -0.0065248204 -0.0065248204 2.7529353e-07 1.1479029e-06 1.1491305e-06 -1.4711528e-06 -0.0065248204 0 11650700 -0.0065248225 -0.0065248225 2.703683e-07 1.134146e-06 1.1353682e-06 -1.4584094e-06 -0.0065248225 0 11650800 -0.0065248247 -0.0065248247 2.6556771e-07 1.1207163e-06 1.1219332e-06 -1.4459464e-06 -0.0065248247 0 11650900 -0.0065248269 -0.0065248269 2.6088807e-07 1.1076039e-06 1.1088155e-06 -1.4337552e-06 -0.0065248269 0 11651000 -0.0065248291 -0.0065248291 2.5632584e-07 1.0947993e-06 1.0960056e-06 -1.4218274e-06 -0.0065248291 0 11651100 -0.0065248312 -0.0065248312 2.5187759e-07 1.0822932e-06 1.0834944e-06 -1.4101549e-06 -0.0065248312 0 11651200 -0.0065248334 -0.0065248334 2.4753999e-07 1.0700768e-06 1.071273e-06 -1.3987298e-06 -0.0065248334 0 11651300 -0.0065248355 -0.0065248355 2.433098e-07 1.0581414e-06 1.0593326e-06 -1.3875446e-06 -0.0065248355 0 11651400 -0.0065248376 -0.0065248376 2.391839e-07 1.0464788e-06 1.0476651e-06 -1.3765921e-06 -0.0065248376 0 11651500 -0.0065248398 -0.0065248398 2.3515928e-07 1.0350808e-06 1.0362623e-06 -1.3658653e-06 -0.0065248398 0 11651600 -0.0065248419 -0.0065248419 2.3123298e-07 1.0239398e-06 1.0251165e-06 -1.3553574e-06 -0.0065248419 0 11651700 -0.006524844 -0.006524844 2.2740218e-07 1.0130483e-06 1.0142202e-06 -1.3450619e-06 -0.006524844 0 11651800 -0.0065248461 -0.0065248461 2.2366413e-07 1.0023988e-06 1.0035662e-06 -1.3349726e-06 -0.0065248461 0 11651900 -0.0065248482 -0.0065248482 2.2001616e-07 9.9198452e-07 9.931473e-07 -1.3250834e-06 -0.0065248482 0 11652000 -0.0065248503 -0.0065248503 2.1645568e-07 9.8179855e-07 9.8295682e-07 -1.3153883e-06 -0.0065248503 0 11652100 -0.0065248523 -0.0065248523 2.129802e-07 9.7183433e-07 9.7298813e-07 -1.3058819e-06 -0.0065248523 0 11652200 -0.0065248544 -0.0065248544 2.0958728e-07 9.620855e-07 9.6323489e-07 -1.2965585e-06 -0.0065248544 0 11652300 -0.0065248565 -0.0065248565 2.0627459e-07 9.525459e-07 9.5369095e-07 -1.2874131e-06 -0.0065248565 0 11652400 -0.0065248585 -0.0065248585 2.0303985e-07 9.4320961e-07 9.4435035e-07 -1.2784404e-06 -0.0065248585 0 11652500 -0.0065248606 -0.0065248606 1.9988083e-07 9.3407081e-07 9.3520732e-07 -1.2696356e-06 -0.0065248606 0 11652600 -0.0065248626 -0.0065248626 1.9679543e-07 9.2512398e-07 9.2625629e-07 -1.260994e-06 -0.0065248626 0 11652700 -0.0065248646 -0.0065248646 1.9378156e-07 9.163637e-07 9.1749187e-07 -1.2525109e-06 -0.0065248646 0 11652800 -0.0065248667 -0.0065248667 1.9083723e-07 9.0778476e-07 9.0890883e-07 -1.2441819e-06 -0.0065248667 0 11652900 -0.0065248687 -0.0065248687 1.8796047e-07 8.9938209e-07 9.0050211e-07 -1.2360028e-06 -0.0065248687 0 11653000 -0.0065248707 -0.0065248707 1.8514941e-07 8.9115081e-07 8.9226682e-07 -1.2279694e-06 -0.0065248707 0 11653100 -0.0065248727 -0.0065248727 1.8240224e-07 8.8308618e-07 8.8419823e-07 -1.2200777e-06 -0.0065248727 0 11653200 -0.0065248747 -0.0065248747 1.7971716e-07 8.7518362e-07 8.7629175e-07 -1.2123239e-06 -0.0065248747 0 11653300 -0.0065248767 -0.0065248767 1.7709248e-07 8.6743867e-07 8.6854293e-07 -1.2047042e-06 -0.0065248767 0 11653400 -0.0065248787 -0.0065248787 1.7452652e-07 8.5984703e-07 8.6094746e-07 -1.1972149e-06 -0.0065248787 0 11653500 -0.0065248807 -0.0065248807 1.7201768e-07 8.5240456e-07 8.5350119e-07 -1.1898527e-06 -0.0065248807 0 11653600 -0.0065248827 -0.0065248827 1.6956439e-07 8.4510722e-07 8.462001e-07 -1.1826141e-06 -0.0065248827 0 11653700 -0.0065248846 -0.0065248846 1.6716513e-07 8.3795107e-07 8.3904023e-07 -1.1754959e-06 -0.0065248846 0 11653800 -0.0065248866 -0.0065248866 1.6481845e-07 8.3093236e-07 8.3201785e-07 -1.1684949e-06 -0.0065248866 0 11653900 -0.0065248885 -0.0065248885 1.6252291e-07 8.240474e-07 8.2512926e-07 -1.1616079e-06 -0.0065248885 0 11654000 -0.0065248905 -0.0065248905 1.6027713e-07 8.1729266e-07 8.1837091e-07 -1.1548322e-06 -0.0065248905 0 11654100 -0.0065248924 -0.0065248924 1.5807978e-07 8.1066468e-07 8.1173935e-07 -1.1481647e-06 -0.0065248924 0 11654200 -0.0065248944 -0.0065248944 1.5592956e-07 8.0416013e-07 8.0523125e-07 -1.1416027e-06 -0.0065248944 0 11654300 -0.0065248963 -0.0065248963 1.5382521e-07 7.9777575e-07 7.9884338e-07 -1.1351435e-06 -0.0065248963 0 11654400 -0.0065248982 -0.0065248982 1.517655e-07 7.9150843e-07 7.9257259e-07 -1.1287845e-06 -0.0065248982 0 11654500 -0.0065249001 -0.0065249001 1.4974925e-07 7.8535513e-07 7.8641585e-07 -1.1225232e-06 -0.0065249001 0 11654596 -0.006524902 -0.006524902 1.4785348e-07 7.7955249e-07 7.8060994e-07 -1.116602e-06 -0.006524902 0 Loop time of 43.8127 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652466355474 -0.00652490196658 -0.00652490198569 Force two-norm initial, final = 1.2838e-05 4.37097e-06 Force max component initial, final = 1.14338e-05 7.63063e-07 Final line search alpha, max atom move = 1 7.63063e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0528 | 1.0528 | 1.0528 | 0.0 | 2.40 Output | 0.039565 | 0.039565 | 0.039565 | 0.0 | 0.09 Modify | 0.092306 | 0.092306 | 0.092306 | 0.0 | 0.21 Other | | 3.467 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11654596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11654596 -0.006524592 -0.006524592 0.00047097221 0.00016081082 0.00012351031 0.0011285955 -0.006524592 0 11654600 -0.0065245921 -0.0065245921 0.00026590788 4.0302137e-05 1.1055067e-05 0.00074636645 -0.0065245921 0 11654700 -0.0065245942 -0.0065245942 3.7493328e-07 1.286263e-06 1.2041119e-06 -1.3655751e-06 -0.0065245942 0 11654800 -0.0065245962 -0.0065245962 3.6571799e-07 1.3208488e-06 1.3127958e-06 -1.5364907e-06 -0.0065245962 0 11654900 -0.0065245983 -0.0065245983 3.5761637e-07 1.2993964e-06 1.2916743e-06 -1.5182216e-06 -0.0065245983 0 11655000 -0.0065246003 -0.0065246003 3.4974674e-07 1.2786158e-06 1.271021e-06 -1.5003966e-06 -0.0065246003 0 11655100 -0.0065246023 -0.0065246023 3.4210169e-07 1.2584236e-06 1.2509521e-06 -1.4830706e-06 -0.0065246023 0 11655200 -0.0065246043 -0.0065246043 3.3467428e-07 1.2388001e-06 1.2314483e-06 -1.4662256e-06 -0.0065246043 0 11655300 -0.0065246063 -0.0065246063 3.2745781e-07 1.2197265e-06 1.212491e-06 -1.4498441e-06 -0.0065246063 0 11655400 -0.0065246083 -0.0065246083 3.2044575e-07 1.2011847e-06 1.1940622e-06 -1.4339096e-06 -0.0065246083 0 11655500 -0.0065246102 -0.0065246102 3.1363181e-07 1.183157e-06 1.1761445e-06 -1.4184061e-06 -0.0065246102 0 11655600 -0.0065246122 -0.0065246122 3.0700986e-07 1.1656268e-06 1.1587212e-06 -1.4033184e-06 -0.0065246122 0 11655700 -0.0065246142 -0.0065246142 3.0057398e-07 1.1485777e-06 1.141776e-06 -1.3886317e-06 -0.0065246142 0 11655800 -0.0065246161 -0.0065246161 2.9431842e-07 1.131994e-06 1.1252934e-06 -1.3743321e-06 -0.0065246161 0 11655900 -0.0065246181 -0.0065246181 2.8823761e-07 1.1158605e-06 1.1092583e-06 -1.3604059e-06 -0.0065246181 0 11656000 -0.00652462 -0.00652462 2.8232618e-07 1.1001627e-06 1.0936561e-06 -1.3468403e-06 -0.00652462 0 11656100 -0.0065246219 -0.0065246219 2.7657889e-07 1.0848865e-06 1.078473e-06 -1.3336228e-06 -0.0065246219 0 11656200 -0.0065246239 -0.0065246239 2.7099067e-07 1.0700182e-06 1.0636953e-06 -1.3207415e-06 -0.0065246239 0 11656300 -0.0065246258 -0.0065246258 2.6555665e-07 1.0555447e-06 1.04931e-06 -1.3081848e-06 -0.0065246258 0 11656400 -0.0065246277 -0.0065246277 2.6027205e-07 1.0414534e-06 1.0353045e-06 -1.2959418e-06 -0.0065246277 0 11656500 -0.0065246296 -0.0065246296 2.551323e-07 1.0277319e-06 1.0216667e-06 -1.2840017e-06 -0.0065246296 0 11656600 -0.0065246315 -0.0065246315 2.5013293e-07 1.0143686e-06 1.0083848e-06 -1.2723546e-06 -0.0065246315 0 11656700 -0.0065246334 -0.0065246334 2.4526965e-07 1.001352e-06 9.9544746e-07 -1.2609905e-06 -0.0065246334 0 11656800 -0.0065246353 -0.0065246353 2.4053826e-07 9.886711e-07 9.8284378e-07 -1.2499001e-06 -0.0065246353 0 11656900 -0.0065246372 -0.0065246372 2.3593475e-07 9.7631528e-07 9.705632e-07 -1.2390742e-06 -0.0065246372 0 11657000 -0.006524639 -0.006524639 2.3145518e-07 9.6427429e-07 9.5859553e-07 -1.2285043e-06 -0.006524639 0 11657100 -0.0065246409 -0.0065246409 2.2709578e-07 9.5253823e-07 9.4693092e-07 -1.2181818e-06 -0.0065246409 0 11657200 -0.0065246427 -0.0065246427 2.2285288e-07 9.4109754e-07 9.3555988e-07 -1.2080988e-06 -0.0065246427 0 11657300 -0.0065246446 -0.0065246446 2.1872292e-07 9.2994298e-07 9.2447322e-07 -1.1982474e-06 -0.0065246446 0 11657400 -0.0065246464 -0.0065246464 2.1470247e-07 9.1906563e-07 9.1366208e-07 -1.1886203e-06 -0.0065246464 0 11657500 -0.0065246483 -0.0065246483 2.1078821e-07 9.0845689e-07 9.031179e-07 -1.1792102e-06 -0.0065246483 0 11657600 -0.0065246501 -0.0065246501 2.0697691e-07 8.9810843e-07 8.9283242e-07 -1.1700101e-06 -0.0065246501 0 11657700 -0.0065246519 -0.0065246519 2.0326547e-07 8.8801224e-07 8.8279766e-07 -1.1610135e-06 -0.0065246519 0 11657800 -0.0065246538 -0.0065246538 1.9965083e-07 8.7816051e-07 8.7300587e-07 -1.1522139e-06 -0.0065246538 0 11657900 -0.0065246556 -0.0065246556 1.9613011e-07 8.6854579e-07 8.6344963e-07 -1.1436051e-06 -0.0065246556 0 11658000 -0.0065246574 -0.0065246574 1.9270047e-07 8.591608e-07 8.5412173e-07 -1.1351811e-06 -0.0065246574 0 11658100 -0.0065246592 -0.0065246592 1.8935917e-07 8.4999856e-07 8.450152e-07 -1.1269362e-06 -0.0065246592 0 11658200 -0.006524661 -0.006524661 1.8610356e-07 8.410523e-07 8.3612334e-07 -1.118865e-06 -0.006524661 0 11658300 -0.0065246628 -0.0065246628 1.8293108e-07 8.3231548e-07 8.2743964e-07 -1.1109619e-06 -0.0065246628 0 11658400 -0.0065246646 -0.0065246646 1.7983923e-07 8.2378177e-07 8.1895781e-07 -1.1032219e-06 -0.0065246646 0 11658500 -0.0065246664 -0.0065246664 1.7682563e-07 8.1544507e-07 8.1067179e-07 -1.09564e-06 -0.0065246664 0 11658600 -0.0065246682 -0.0065246682 1.7388793e-07 8.072995e-07 8.0257571e-07 -1.0882114e-06 -0.0065246682 0 11658700 -0.0065246699 -0.0065246699 1.7102389e-07 7.9933934e-07 7.9466391e-07 -1.0809316e-06 -0.0065246699 0 11658800 -0.0065246717 -0.0065246717 1.6823133e-07 7.9155906e-07 7.869309e-07 -1.073796e-06 -0.0065246717 0 11658900 -0.0065246735 -0.0065246735 1.6550814e-07 7.8395334e-07 7.7937139e-07 -1.0668003e-06 -0.0065246735 0 11659000 -0.0065246752 -0.0065246752 1.6285226e-07 7.7651702e-07 7.7198023e-07 -1.0599405e-06 -0.0065246752 0 11659100 -0.006524677 -0.006524677 1.6026173e-07 7.6924512e-07 7.6475249e-07 -1.0532124e-06 -0.006524677 0 11659200 -0.0065246787 -0.0065246787 1.5773462e-07 7.6213282e-07 7.5768337e-07 -1.0466123e-06 -0.0065246787 0 11659300 -0.0065246805 -0.0065246805 1.5526909e-07 7.5517546e-07 7.5076824e-07 -1.0401364e-06 -0.0065246805 0 11659400 -0.0065246822 -0.0065246822 1.5286333e-07 7.4836851e-07 7.4400261e-07 -1.0337811e-06 -0.0065246822 0 11659500 -0.0065246839 -0.0065246839 1.5051561e-07 7.4170763e-07 7.3738214e-07 -1.027543e-06 -0.0065246839 0 11659600 -0.0065246857 -0.0065246857 1.4822423e-07 7.3518859e-07 7.3090266e-07 -1.0214185e-06 -0.0065246857 0 11659700 -0.0065246874 -0.0065246874 1.4598759e-07 7.2880733e-07 7.2456009e-07 -1.0154047e-06 -0.0065246874 0 11659800 -0.0065246891 -0.0065246891 1.4380407e-07 7.2255987e-07 7.1835052e-07 -1.0094982e-06 -0.0065246891 0 11659900 -0.0065246908 -0.0065246908 1.4167217e-07 7.164424e-07 7.1227015e-07 -1.003696e-06 -0.0065246908 0 11660000 -0.0065246925 -0.0065246925 1.395904e-07 7.1045124e-07 7.0631529e-07 -9.9799532e-07 -0.0065246925 0 11660100 -0.0065246942 -0.0065246942 1.3755734e-07 7.045828e-07 7.0048243e-07 -9.923932e-07 -0.0065246942 0 11660200 -0.0065246959 -0.0065246959 1.3557157e-07 6.9883361e-07 6.9476806e-07 -9.8688697e-07 -0.0065246959 0 11660300 -0.0065246976 -0.0065246976 1.3363177e-07 6.9320034e-07 6.8916891e-07 -9.8147394e-07 -0.0065246976 0 11660400 -0.0065246993 -0.0065246993 1.3173663e-07 6.8767973e-07 6.8368173e-07 -9.7615158e-07 -0.0065246993 0 11660500 -0.006524701 -0.006524701 1.2988488e-07 6.8226864e-07 6.7830341e-07 -9.7091742e-07 -0.006524701 0 11660600 -0.0065247027 -0.0065247027 1.280753e-07 6.7696404e-07 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-9.2293735e-07 -0.0065247176 0 11661600 -0.0065247192 -0.0065247192 1.1205571e-07 6.2917145e-07 6.2552717e-07 -9.185315e-07 -0.0065247192 0 11661700 -0.0065247208 -0.0065247208 1.1063938e-07 6.248631e-07 6.212448e-07 -9.1418976e-07 -0.0065247208 0 11661800 -0.0065247225 -0.0065247225 1.092532e-07 6.2063144e-07 6.1703867e-07 -9.0991051e-07 -0.0065247225 0 11661900 -0.0065247241 -0.0065247241 1.0789635e-07 6.1647449e-07 6.1290678e-07 -9.0569221e-07 -0.0065247241 0 11662000 -0.0065247257 -0.0065247257 1.0656804e-07 6.1239027e-07 6.0884716e-07 -9.0153331e-07 -0.0065247257 0 11662100 -0.0065247273 -0.0065247273 1.0526751e-07 6.0837691e-07 6.0485798e-07 -8.9743236e-07 -0.0065247273 0 11662200 -0.0065247289 -0.0065247289 1.0399401e-07 6.0443257e-07 6.009374e-07 -8.9338793e-07 -0.0065247289 0 11662300 -0.0065247305 -0.0065247305 1.0274684e-07 6.005555e-07 5.9708366e-07 -8.8939865e-07 -0.0065247305 0 11662400 -0.0065247321 -0.0065247321 1.0152529e-07 5.9674397e-07 5.9329506e-07 -8.8546316e-07 -0.0065247321 0 11662500 -0.0065247337 -0.0065247337 1.0032868e-07 5.929963e-07 5.8956994e-07 -8.8158018e-07 -0.0065247337 0 11662600 -0.0065247353 -0.0065247353 9.9156355e-08 5.8931087e-07 5.8590667e-07 -8.7774847e-07 -0.0065247353 0 11662700 -0.0065247369 -0.0065247369 9.8007686e-08 5.8568613e-07 5.8230372e-07 -8.7396679e-07 -0.0065247369 0 11662800 -0.0065247385 -0.0065247385 9.688206e-08 5.8212056e-07 5.7875957e-07 -8.7023395e-07 -0.0065247385 0 11662900 -0.0065247401 -0.0065247401 9.5778869e-08 5.7861268e-07 5.7527274e-07 -8.6654882e-07 -0.0065247401 0 11663000 -0.0065247417 -0.0065247417 9.4697525e-08 5.7516104e-07 5.7184183e-07 -8.6291029e-07 -0.0065247417 0 11663100 -0.0065247432 -0.0065247432 9.3637488e-08 5.7176429e-07 5.6846546e-07 -8.5931728e-07 -0.0065247432 0 11663200 -0.0065247448 -0.0065247448 9.2598192e-08 5.6842105e-07 5.6514225e-07 -8.5576873e-07 -0.0065247448 0 11663300 -0.0065247464 -0.0065247464 9.1579108e-08 5.6513002e-07 5.6187096e-07 -8.5226366e-07 -0.0065247464 0 11663400 -0.0065247479 -0.0065247479 9.0579728e-08 5.6188994e-07 5.5865028e-07 -8.4880103e-07 -0.0065247479 0 11663500 -0.0065247495 -0.0065247495 8.9599553e-08 5.5869957e-07 5.5547903e-07 -8.4537993e-07 -0.0065247495 0 11663600 -0.006524751 -0.006524751 8.8638093e-08 5.5555772e-07 5.5235598e-07 -8.4199942e-07 -0.006524751 0 11663700 -0.0065247526 -0.0065247526 8.7694879e-08 5.5246323e-07 5.4928e-07 -8.3865859e-07 -0.0065247526 0 11663800 -0.0065247541 -0.0065247541 8.6769456e-08 5.4941496e-07 5.4624997e-07 -8.3535656e-07 -0.0065247541 0 11663900 -0.0065247557 -0.0065247557 8.5861376e-08 5.4641185e-07 5.4326479e-07 -8.320925e-07 -0.0065247557 0 11664000 -0.0065247572 -0.0065247572 8.4970212e-08 5.434528e-07 5.4032342e-07 -8.2886559e-07 -0.0065247572 0 11664100 -0.0065247587 -0.0065247587 8.4095538e-08 5.4053679e-07 5.3742482e-07 -8.25675e-07 -0.0065247587 0 11664200 -0.0065247603 -0.0065247603 8.3236964e-08 5.3766284e-07 5.3456801e-07 -8.2251996e-07 -0.0065247603 0 11664300 -0.0065247618 -0.0065247618 8.2394081e-08 5.3482995e-07 5.3175202e-07 -8.1939973e-07 -0.0065247618 0 11664400 -0.0065247633 -0.0065247633 8.156651e-08 5.3203719e-07 5.289759e-07 -8.1631356e-07 -0.0065247633 0 11664500 -0.0065247648 -0.0065247648 8.0753872e-08 5.2928362e-07 5.2623873e-07 -8.1326074e-07 -0.0065247648 0 11664596 -0.0065247663 -0.0065247663 7.9987476e-08 5.2667627e-07 5.2364691e-07 -8.1036075e-07 -0.0065247663 0 Loop time of 43.8571 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652459202538 -0.00652476627441 -0.00652476628955 Force two-norm initial, final = 5.45638e-06 3.89002e-06 Force max component initial, final = 2.99321e-06 6.51063e-07 Final line search alpha, max atom move = 1 6.51063e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.34 | 39.34 | 39.34 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1539 | 1.1539 | 1.1539 | 0.0 | 2.63 Output | 0.0034692 | 0.0034692 | 0.0034692 | 0.0 | 0.01 Modify | 0.072117 | 0.072117 | 0.072117 | 0.0 | 0.16 Other | | 3.287 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11664596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11664596 -0.0065253741 -0.0065253741 -0.00092478352 -0.00038346099 -0.00020956872 -0.0021813208 -0.0065253741 0 11664600 -0.0065253742 -0.0065253742 -0.00052209725 -0.00013076198 6.1286875e-06 -0.0014416585 -0.0065253742 0 11664700 -0.0065253758 -0.0065253758 -3.8808783e-07 -5.3361732e-07 -1.7323675e-07 -4.5740942e-07 -0.0065253758 0 11664800 -0.0065253773 -0.0065253773 -3.7390862e-07 -5.0673131e-07 -5.08127e-07 -1.0686755e-07 -0.0065253773 0 11664900 -0.0065253788 -0.0065253788 -3.6176257e-07 -4.8091664e-07 -4.8315806e-07 -1.21213e-07 -0.0065253788 0 11665000 -0.0065253803 -0.0065253803 -3.5002681e-07 -4.5635745e-07 -4.5846374e-07 -1.3525923e-07 -0.0065253803 0 11665100 -0.0065253817 -0.0065253817 -3.3868579e-07 -4.3260496e-07 -4.3457795e-07 -1.4887446e-07 -0.0065253817 0 11665200 -0.0065253832 -0.0065253832 -3.2772502e-07 -4.0963092e-07 -4.11475e-07 -1.6206914e-07 -0.0065253832 0 11665300 -0.0065253846 -0.0065253846 -3.1713063e-07 -3.8740941e-07 -3.891288e-07 -1.7485369e-07 -0.0065253846 0 11665400 -0.0065253861 -0.0065253861 -3.0688929e-07 -3.6591531e-07 -3.6751412e-07 -1.8723843e-07 -0.0065253861 0 11665500 -0.0065253875 -0.0065253875 -2.9698821e-07 -3.4512444e-07 -3.4660663e-07 -1.9923355e-07 -0.0065253875 0 11665600 -0.006525389 -0.006525389 -2.8741511e-07 -3.2501338e-07 -3.2638281e-07 -2.1084915e-07 -0.006525389 0 11665700 -0.0065253904 -0.0065253904 -2.7815821e-07 -3.0555955e-07 -3.0681994e-07 -2.2209513e-07 -0.0065253904 0 11665800 -0.0065253918 -0.0065253918 -2.6920616e-07 -2.8674115e-07 -2.8789608e-07 -2.3298127e-07 -0.0065253918 0 11665900 -0.0065253932 -0.0065253932 -2.605481e-07 -2.6853708e-07 -2.6959003e-07 -2.4351719e-07 -0.0065253932 0 11666000 -0.0065253946 -0.0065253946 -2.5217356e-07 -2.5092699e-07 -2.5188134e-07 -2.5371236e-07 -0.0065253946 0 11666100 -0.006525396 -0.006525396 -2.440725e-07 -2.3389123e-07 -2.3475022e-07 -2.6357605e-07 -0.006525396 0 11666200 -0.0065253974 -0.0065253974 -2.3623526e-07 -2.1741081e-07 -2.1817759e-07 -2.7311738e-07 -0.0065253974 0 11666300 -0.0065253988 -0.0065253988 -2.2865256e-07 -2.0146738e-07 -2.02145e-07 -2.8234529e-07 -0.0065253988 0 11666400 -0.0065254002 -0.0065254002 -2.2131544e-07 -1.860432e-07 -1.8663461e-07 -2.912685e-07 -0.0065254002 0 11666500 -0.0065254016 -0.0065254016 -2.1421534e-07 -1.7112118e-07 -1.7162923e-07 -2.9989561e-07 -0.0065254016 0 11666600 -0.0065254029 -0.0065254029 -2.0734401e-07 -1.5668479e-07 -1.5711223e-07 -3.08235e-07 -0.0065254029 0 11666700 -0.0065254043 -0.0065254043 -2.0069346e-07 -1.4271801e-07 -1.4306753e-07 -3.1629486e-07 -0.0065254043 0 11666800 -0.0065254057 -0.0065254057 -1.9425607e-07 -1.2920543e-07 -1.294796e-07 -3.2408319e-07 -0.0065254057 0 11666900 -0.006525407 -0.006525407 -1.8802449e-07 -1.1613216e-07 -1.1633346e-07 -3.3160784e-07 -0.006525407 0 11667000 -0.0065254084 -0.0065254084 -1.8199161e-07 -1.0348376e-07 -1.0361463e-07 -3.3887643e-07 -0.0065254084 0 11667100 -0.0065254097 -0.0065254097 -1.7615062e-07 -9.1246328e-08 -9.1309099e-08 -3.4589644e-07 -0.0065254097 0 11667200 -0.0065254111 -0.0065254111 -1.7049495e-07 -7.9406397e-08 -7.9403332e-08 -3.5267511e-07 -0.0065254111 0 11667300 -0.0065254124 -0.0065254124 -1.6501827e-07 -6.7950985e-08 -6.788427e-08 -3.5921956e-07 -0.0065254124 0 11667400 -0.0065254138 -0.0065254138 -1.5971451e-07 -5.6867534e-08 -5.6739295e-08 -3.6553669e-07 -0.0065254138 0 11667500 -0.0065254151 -0.0065254151 -1.5457779e-07 -4.6143925e-08 -4.5956193e-08 -3.7163324e-07 -0.0065254151 0 11667600 -0.0065254164 -0.0065254164 -1.4960245e-07 -3.5768401e-08 -3.5523179e-08 -3.7751577e-07 -0.0065254164 0 11667700 -0.0065254178 -0.0065254178 -1.4478306e-07 -2.5729662e-08 -2.542886e-08 -3.8319065e-07 -0.0065254178 0 11667800 -0.0065254191 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-0.0065254536 -5.6155436e-08 1.5456986e-07 1.5585254e-07 -4.7888872e-07 -0.0065254536 0 11670600 -0.0065254549 -0.0065254549 -5.4180816e-08 1.5840394e-07 1.5970686e-07 -4.8065325e-07 -0.0065254549 0 11670700 -0.0065254561 -0.0065254561 -5.2264104e-08 1.6211093e-07 1.6343335e-07 -4.8233659e-07 -0.0065254561 0 11670800 -0.0065254573 -0.0065254573 -5.040348e-08 1.6569482e-07 1.6703605e-07 -4.8394131e-07 -0.0065254573 0 11670900 -0.0065254586 -0.0065254586 -4.8597205e-08 1.6915946e-07 1.7051881e-07 -4.8546989e-07 -0.0065254586 0 11671000 -0.0065254598 -0.0065254598 -4.6843562e-08 1.7250859e-07 1.7388541e-07 -4.8692469e-07 -0.0065254598 0 11671100 -0.006525461 -0.006525461 -4.5140929e-08 1.7574581e-07 1.7713946e-07 -4.8830805e-07 -0.006525461 0 11671200 -0.0065254622 -0.0065254622 -4.3487712e-08 1.788746e-07 1.8028447e-07 -4.8962221e-07 -0.0065254622 0 11671300 -0.0065254635 -0.0065254635 -4.1882388e-08 1.8189835e-07 1.8332384e-07 -4.9086935e-07 -0.0065254635 0 11671400 -0.0065254647 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-0.0065254966 -1.1490455e-08 2.3472817e-07 2.3641059e-07 -5.0561013e-07 -0.0065254966 0 11674200 -0.0065254978 -0.0065254978 -1.0788843e-08 2.3578012e-07 2.3746699e-07 -5.0561364e-07 -0.0065254978 0 11674300 -0.0065254989 -0.0065254989 -1.0106441e-08 2.3679064e-07 2.3848174e-07 -5.0559171e-07 -0.0065254989 0 11674400 -0.0065255001 -0.0065255001 -9.4426988e-09 2.3776099e-07 2.3945609e-07 -5.0554517e-07 -0.0065255001 0 11674500 -0.0065255012 -0.0065255012 -8.7970536e-09 2.3869239e-07 2.4039126e-07 -5.0547481e-07 -0.0065255012 0 11674596 -0.0065255023 -0.0065255023 -8.1937982e-09 2.3955093e-07 2.4125323e-07 -5.0538555e-07 -0.0065255023 0 Loop time of 43.8986 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652537407802 -0.00652550231599 -0.0065255023274 Force two-norm initial, final = 7.06224e-06 3.3786e-06 Force max component initial, final = 5.78545e-06 5.68795e-07 Final line search alpha, max atom move = 1 5.68795e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.682 | 39.682 | 39.682 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98389 | 0.98389 | 0.98389 | 0.0 | 2.24 Output | 0.0034764 | 0.0034764 | 0.0034764 | 0.0 | 0.01 Modify | 0.027212 | 0.027212 | 0.027212 | 0.0 | 0.06 Other | | 3.202 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11674596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11674596 -0.0065264338 -0.0065264338 -0.0014424039 0.00056289062 -2.2235369e-05 -0.004867867 -0.0065264338 0 11674600 -0.0065264344 -0.0065264344 -0.00081573016 0.00066956314 0.00020575803 -0.0033225116 -0.0065264344 0 11674700 -0.0065264365 -0.0065264365 -1.0895543e-06 -8.1375597e-07 -2.2201481e-06 -2.3475881e-07 -0.0065264365 0 11674800 -0.0065264381 -0.0065264381 -1.0541135e-06 -1.9130208e-06 -2.0006249e-06 7.5130515e-07 -0.0065264381 0 11674900 -0.0065264397 -0.0065264397 -1.0236395e-06 -1.8578267e-06 -1.9392501e-06 7.2615839e-07 -0.0065264397 0 11675000 -0.0065264412 -0.0065264412 -9.9419029e-07 -1.8023235e-06 -1.8812653e-06 7.0101798e-07 -0.0065264412 0 11675100 -0.0065264427 -0.0065264427 -9.6572502e-07 -1.7484691e-06 -1.8250115e-06 6.7630557e-07 -0.0065264427 0 11675200 -0.0065264441 -0.0065264441 -9.3820596e-07 -1.6962168e-06 -1.7704301e-06 6.5202903e-07 -0.0065264441 0 11675300 -0.0065264456 -0.0065264456 -9.1159704e-07 -1.6455167e-06 -1.7174689e-06 6.281944e-07 -0.0065264456 0 11675400 -0.006526447 -0.006526447 -8.8586379e-07 -1.5963202e-06 -1.6660774e-06 6.048063e-07 -0.006526447 0 11675500 -0.0065264484 -0.0065264484 -8.6097324e-07 -1.5485807e-06 -1.616207e-06 5.8186797e-07 -0.0065264484 0 11675600 -0.0065264497 -0.0065264497 -8.3689384e-07 -1.5022527e-06 -1.5678102e-06 5.5938144e-07 -0.0065264497 0 11675700 -0.0065264511 -0.0065264511 -8.135954e-07 -1.4572924e-06 -1.5208415e-06 5.3734764e-07 -0.0065264511 0 11675800 -0.0065264524 -0.0065264524 -7.9104902e-07 -1.4136572e-06 -1.4752563e-06 5.1576651e-07 -0.0065264524 0 11675900 -0.0065264537 -0.0065264537 -7.69227e-07 -1.3713061e-06 -1.431012e-06 4.9463709e-07 -0.0065264537 0 11676000 -0.006526455 -0.006526455 -7.4810285e-07 -1.3301992e-06 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-5.7484952e-07 -5.9888458e-07 6.7141024e-08 -0.0065264849 0 11678800 -0.0065264859 -0.0065264859 -3.5988507e-07 -5.5661885e-07 -5.7983748e-07 5.6801105e-08 -0.0065264859 0 11678900 -0.0065264869 -0.0065264869 -3.5116081e-07 -5.3889504e-07 -5.6132006e-07 4.6732681e-08 -0.0065264869 0 11679000 -0.0065264879 -0.0065264879 -3.4268336e-07 -5.2166293e-07 -5.4331647e-07 3.692931e-08 -0.0065264879 0 11679100 -0.0065264889 -0.0065264889 -3.3444489e-07 -5.0490786e-07 -5.2581139e-07 2.7384587e-08 -0.0065264889 0 11679200 -0.0065264899 -0.0065264899 -3.2643775e-07 -4.8861558e-07 -5.0878994e-07 1.8092269e-08 -0.0065264899 0 11679300 -0.0065264909 -0.0065264909 -3.1865463e-07 -4.7277232e-07 -4.9223775e-07 9.0461982e-09 -0.0065264909 0 11679400 -0.0065264918 -0.0065264918 -3.1108842e-07 -4.5736474e-07 -4.7614086e-07 2.4032711e-10 -0.0065264918 0 11679500 -0.0065264928 -0.0065264928 -3.0373233e-07 -4.4237992e-07 -4.6048577e-07 -8.3312943e-09 -0.0065264928 0 11679600 -0.0065264938 -0.0065264938 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-2.2692034e-07 -0.0065265334 0 11684100 -0.0065265343 -0.0065265343 -1.1145322e-07 -5.2138262e-08 -5.2898698e-08 -2.293227e-07 -0.0065265343 0 11684200 -0.0065265351 -0.0065265351 -1.0925786e-07 -4.7773273e-08 -4.83423e-08 -2.3165801e-07 -0.0065265351 0 11684300 -0.006526536 -0.006526536 -1.0711322e-07 -4.3514608e-08 -4.3897007e-08 -2.3392804e-07 -0.006526536 0 11684400 -0.0065265368 -0.0065265368 -1.0501793e-07 -3.9359426e-08 -3.955985e-08 -2.3613452e-07 -0.0065265368 0 11684500 -0.0065265377 -0.0065265377 -1.0297068e-07 -3.5304965e-08 -3.532795e-08 -2.3827912e-07 -0.0065265377 0 11684596 -0.0065265385 -0.0065265385 -1.0104929e-07 -3.1504934e-08 -3.1361721e-08 -2.4028123e-07 -0.0065265385 0 Loop time of 43.7814 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065264338287 -0.00652653848126 -0.00652653848971 Force two-norm initial, final = 1.36172e-05 2.90602e-06 Force max component initial, final = 1.29101e-05 4.88284e-07 Final line search alpha, max atom move = 1 4.88284e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1257 | 1.1257 | 1.1257 | 0.0 | 2.57 Output | 0.044104 | 0.044104 | 0.044104 | 0.0 | 0.10 Modify | 0.010848 | 0.010848 | 0.010848 | 0.0 | 0.02 Other | | 3.157 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11684596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11684596 -0.0065279777 -0.0065279777 -0.0022314244 0.00089183115 -2.1216169e-05 -0.0075648883 -0.0065279777 0 11684600 -0.006527979 -0.006527979 -0.0012622969 0.0010529647 0.00032820095 -0.0051680564 -0.006527979 0 11684700 -0.0065279826 -0.0065279826 -1.8390916e-06 -1.3594124e-06 -3.808748e-06 -3.4911432e-07 -0.0065279826 0 11684800 -0.0065279849 -0.0065279849 -1.7816409e-06 -3.1100786e-06 -3.465476e-06 1.230632e-06 -0.0065279849 0 11684900 -0.0065279871 -0.0065279871 -1.7317689e-06 -3.0318687e-06 -3.3723814e-06 1.2089435e-06 -0.0065279871 0 11685000 -0.0065279893 -0.0065279893 -1.6835914e-06 -2.9527433e-06 -3.2843738e-06 1.1863427e-06 -0.0065279893 0 11685100 -0.0065279914 -0.0065279914 -1.6370386e-06 -2.8758341e-06 -3.1988389e-06 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-0.0065280792 -0.0065280792 -2.26933e-07 -3.2831541e-07 -3.6252629e-07 1.0042688e-08 -0.0065280792 0 11694200 -0.0065280799 -0.0065280799 -2.2310671e-07 -3.209255e-07 -3.5430186e-07 5.9072231e-09 -0.0065280799 0 11694300 -0.0065280805 -0.0065280805 -2.1936437e-07 -3.1369863e-07 -3.4625915e-07 1.8646646e-09 -0.0065280805 0 11694400 -0.0065280811 -0.0065280811 -2.1570378e-07 -3.0663063e-07 -3.3839349e-07 -2.0872257e-09 -0.0065280811 0 11694500 -0.0065280818 -0.0065280818 -2.1212281e-07 -2.9971745e-07 -3.3070036e-07 -5.9506192e-09 -0.0065280818 0 11694596 -0.0065280824 -0.0065280824 -2.0875802e-07 -2.9322275e-07 -3.2347315e-07 -9.5781642e-09 -0.0065280824 0 Loop time of 43.8634 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006527977689 -0.00652808239492 -0.00652808240129 Force two-norm initial, final = 2.07995e-05 2.52509e-06 Force max component initial, final = 2.00605e-05 4.27587e-07 Final line search alpha, max atom move = 1 4.27587e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95467 | 0.95467 | 0.95467 | 0.0 | 2.18 Output | 0.023928 | 0.023928 | 0.023928 | 0.0 | 0.05 Modify | 0.010819 | 0.010819 | 0.010819 | 0.0 | 0.02 Other | | 3.431 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11694596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11694596 -0.0065300074 -0.0065300074 -0.0029786862 0.0011638245 -1.0522589e-05 -0.01008936 -0.0065300074 0 11694600 -0.0065300097 -0.0065300097 -0.0016852615 0.0013874117 0.00045326539 -0.0068964616 -0.0065300097 0 11694700 -0.0065300157 -0.0065300157 -2.5890001e-06 -1.6327987e-06 -5.2771241e-06 -8.5707744e-07 -0.0065300157 0 11694800 -0.0065300193 -0.0065300193 -2.5103607e-06 -3.9795137e-06 -4.8636255e-06 1.312057e-06 -0.0065300193 0 11694900 -0.0065300227 -0.0065300227 -2.441578e-06 -3.8877695e-06 -4.7434765e-06 1.3065121e-06 -0.0065300227 0 11695000 -0.006530026 -0.006530026 -2.3751481e-06 -3.7943433e-06 -4.6297547e-06 1.2986537e-06 -0.006530026 0 11695100 -0.0065300292 -0.0065300292 -2.310972e-06 -3.7034032e-06 -4.5190521e-06 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-0.0065301347 -0.0065301347 -3.5439052e-07 -5.6967825e-07 -6.9157871e-07 1.9808541e-07 -0.0065301347 0 11704200 -0.0065301353 -0.0065301353 -3.4888356e-07 -5.5987147e-07 -6.7959351e-07 1.9281429e-07 -0.0065301353 0 11704300 -0.0065301359 -0.0065301359 -3.4349334e-07 -5.502697e-07 -6.6785931e-07 1.8764897e-07 -0.0065301359 0 11704400 -0.0065301364 -0.0065301364 -3.3821684e-07 -5.4086782e-07 -6.5636987e-07 1.8258716e-07 -0.0065301364 0 11704500 -0.006530137 -0.006530137 -3.3305115e-07 -5.3166092e-07 -6.4511918e-07 1.7762664e-07 -0.006530137 0 11704596 -0.0065301375 -0.0065301375 -3.281937e-07 -5.2300125e-07 -6.3453765e-07 1.729578e-07 -0.0065301375 0 Loop time of 43.5296 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653000741572 -0.0065301374807 -0.00653013748615 Force two-norm initial, final = 2.76374e-05 2.33379e-06 Force max component initial, final = 2.67498e-05 3.69696e-07 Final line search alpha, max atom move = 1 3.69696e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.447 | 39.447 | 39.447 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89687 | 0.89687 | 0.89687 | 0.0 | 2.06 Output | 0.023772 | 0.023772 | 0.023772 | 0.0 | 0.05 Modify | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.16 Other | | 3.09 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11704596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11704596 -0.0065325278 -0.0065325278 -0.0036807278 0.0013676387 1.5774845e-05 -0.012425597 -0.0065325278 0 11704600 -0.0065325313 -0.0065325313 -0.0020825135 0.0016637674 0.00058522629 -0.0084965342 -0.0065325313 0 11704700 -0.0065325403 -0.0065325403 -3.3147001e-06 -1.5993387e-06 -6.6197904e-06 -1.7249711e-06 -0.0065325403 0 11704800 -0.0065325457 -0.0065325457 -3.2164362e-06 -4.4680782e-06 -6.203816e-06 1.0225856e-06 -0.0065325457 0 11704900 -0.006532551 -0.006532551 -3.1299136e-06 -4.3720639e-06 -6.0607923e-06 1.0431154e-06 -0.006532551 0 11705000 -0.006532556 -0.006532556 -3.0463609e-06 -4.2735388e-06 -5.9251682e-06 1.0596242e-06 -0.006532556 0 11705100 -0.0065325608 -0.0065325608 -2.9656515e-06 -4.1775201e-06 -5.7929462e-06 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-0.0065327068 -4.9051374e-07 -7.5376032e-07 -1.0414784e-06 3.236975e-07 -0.0065327068 0 11714200 -0.0065327075 -0.0065327075 -4.8333752e-07 -7.4237849e-07 -1.0256394e-06 3.1800534e-07 -0.0065327075 0 11714300 -0.0065327081 -0.0065327081 -4.7630914e-07 -7.3122513e-07 -1.0101192e-06 3.1241695e-07 -0.0065327081 0 11714400 -0.0065327087 -0.0065327087 -4.6942488e-07 -7.2029478e-07 -9.9491027e-07 3.0693042e-07 -0.0065327087 0 11714500 -0.0065327093 -0.0065327093 -4.6268106e-07 -7.0958209e-07 -9.8000506e-07 3.0154397e-07 -0.0065327093 0 11714596 -0.0065327098 -0.0065327098 -4.5633589e-07 -6.9949788e-07 -9.6597511e-07 2.9646533e-07 -0.0065327098 0 Loop time of 43.7555 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653252780547 -0.00653270982194 -0.00653270982781 Force two-norm initial, final = 3.40053e-05 2.42319e-06 Force max component initial, final = 3.29353e-05 3.89779e-07 Final line search alpha, max atom move = 1 3.89779e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.658 | 39.658 | 39.658 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63949 | 0.63949 | 0.63949 | 0.0 | 1.46 Output | 0.065797 | 0.065797 | 0.065797 | 0.0 | 0.15 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.25 Other | | 3.284 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11714596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11714596 -0.0065355434 -0.0065355434 -0.0043304564 0.001489825 6.574769e-05 -0.014546942 -0.0065355434 0 11714600 -0.0065355482 -0.0065355482 -0.0024498848 0.0018704289 0.00072945193 -0.0099495353 -0.0065355482 0 11714700 -0.0065355608 -0.0065355608 -3.9870812e-06 -1.2417801e-06 -7.8163952e-06 -2.9030683e-06 -0.0065355608 0 11714800 -0.0065355686 -0.0065355686 -3.871529e-06 -4.5315633e-06 -7.4844997e-06 4.0147594e-07 -0.0065355686 0 11714900 -0.0065355761 -0.0065355761 -3.7691233e-06 -4.4399533e-06 -7.3224926e-06 4.55076e-07 -0.0065355761 0 11715000 -0.0065355833 -0.0065355833 -3.6702379e-06 -4.3450631e-06 -7.1684577e-06 5.0280713e-07 -0.0065355833 0 11715100 -0.0065355902 -0.0065355902 -3.5747216e-06 -4.2525048e-06 -7.0180711e-06 5.4641102e-07 -0.0065355902 0 11715200 -0.0065355969 -0.0065355969 -3.4824353e-06 -4.1622293e-06 -6.8712317e-06 5.8615515e-07 -0.0065355969 0 11715300 -0.0065356032 -0.0065356032 -3.3932464e-06 -4.0741755e-06 -6.7278539e-06 6.2229015e-07 -0.0065356032 0 11715400 -0.0065356094 -0.0065356094 -3.3070288e-06 -3.9882838e-06 -6.5878542e-06 6.5505152e-07 -0.0065356094 0 11715500 -0.0065356153 -0.0065356153 -3.2236625e-06 -3.9044969e-06 -6.451151e-06 6.8466051e-07 -0.0065356153 0 11715600 -0.006535621 -0.006535621 -3.1430329e-06 -3.8227588e-06 -6.3176649e-06 7.1132506e-07 -0.006535621 0 11715700 -0.0065356265 -0.0065356265 -3.065031e-06 -3.7430154e-06 -6.1873181e-06 7.3524044e-07 -0.0065356265 0 11715800 -0.0065356318 -0.0065356318 -2.9895529e-06 -3.665214e-06 -6.060035e-06 7.5659017e-07 -0.0065356318 0 11715900 -0.0065356369 -0.0065356369 -2.9164995e-06 -3.5893036e-06 -5.9357415e-06 7.7554654e-07 -0.0065356369 0 11716000 -0.0065356418 -0.0065356418 -2.8457762e-06 -3.5152346e-06 -5.8143655e-06 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-0.0065357924 -7.1769159e-07 -9.7471691e-07 -1.6075371e-06 4.2917926e-07 -0.0065357924 0 11723300 -0.0065357933 -0.0065357933 -7.0713407e-07 -9.6049701e-07 -1.583881e-06 4.2297578e-07 -0.0065357933 0 11723400 -0.0065357942 -0.0065357942 -6.9679828e-07 -9.4656228e-07 -1.5607007e-06 4.1686814e-07 -0.0065357942 0 11723500 -0.0065357951 -0.0065357951 -6.866785e-07 -9.32906e-07 -1.5379851e-06 4.1085559e-07 -0.0065357951 0 11723600 -0.006535796 -0.006535796 -6.7676917e-07 -9.195216e-07 -1.5157232e-06 4.0493733e-07 -0.006535796 0 11723700 -0.0065357969 -0.0065357969 -6.670649e-07 -9.064027e-07 -1.4939045e-06 3.9911248e-07 -0.0065357969 0 11723800 -0.0065357978 -0.0065357978 -6.5756044e-07 -8.9354301e-07 -1.4725184e-06 3.9338014e-07 -0.0065357978 0 11723900 -0.0065357987 -0.0065357987 -6.4825073e-07 -8.8093651e-07 -1.451555e-06 3.8773934e-07 -0.0065357987 0 11724000 -0.0065357995 -0.0065357995 -6.3913081e-07 -8.6857723e-07 -1.4310043e-06 3.8218911e-07 -0.0065357995 0 11724100 -0.0065358003 -0.0065358003 -6.3019592e-07 -8.5645944e-07 -1.4108567e-06 3.7672842e-07 -0.0065358003 0 11724200 -0.0065358012 -0.0065358012 -6.214414e-07 -8.4457749e-07 -1.3911029e-06 3.713562e-07 -0.0065358012 0 11724300 -0.006535802 -0.006535802 -6.1286272e-07 -8.329259e-07 -1.3717337e-06 3.6607138e-07 -0.006535802 0 11724400 -0.0065358028 -0.0065358028 -6.0445552e-07 -8.2149932e-07 -1.3527401e-06 3.6087287e-07 -0.0065358028 0 11724500 -0.0065358036 -0.0065358036 -5.9621552e-07 -8.1029254e-07 -1.3341135e-06 3.5575953e-07 -0.0065358036 0 11724596 -0.0065358043 -0.0065358043 -5.884586e-07 -7.9973611e-07 -1.3165695e-06 3.5092979e-07 -0.0065358043 0 Loop time of 43.9384 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653554344045 -0.00653580433444 -0.00653580434227 Force two-norm initial, final = 3.98059e-05 2.79788e-06 Force max component initial, final = 3.85456e-05 5.82827e-07 Final line search alpha, max atom move = 1 5.82827e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.844 | 39.844 | 39.844 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0489 | 1.0489 | 1.0489 | 0.0 | 2.39 Output | 0.0035183 | 0.0035183 | 0.0035183 | 0.0 | 0.01 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.25 Other | | 2.934 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11724596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11724596 -0.0065389384 -0.0065389384 -0.0047448664 0.001932372 0.00015060843 -0.01631758 -0.0065389384 0 11724600 -0.0065389444 -0.0065389444 -0.0026842189 0.0022819812 0.00085192209 -0.01118656 -0.0065389444 0 11724700 -0.006538961 -0.006538961 -4.5413583e-06 -4.5724074e-08 -9.2213775e-06 -4.3569733e-06 -0.006538961 0 11724800 -0.0065389715 -0.0065389715 -4.4125108e-06 -4.0894117e-06 -8.6489356e-06 -4.9918491e-07 -0.0065389715 0 11724900 -0.0065389815 -0.0065389815 -4.2977049e-06 -4.0122477e-06 -8.471353e-06 -4.0951419e-07 -0.0065389815 0 11725000 -0.0065389911 -0.0065389911 -4.1868456e-06 -3.9299575e-06 -8.3030642e-06 -3.2751498e-07 -0.0065389911 0 11725100 -0.0065390004 -0.0065390004 -4.0797624e-06 -3.8496582e-06 -8.1385438e-06 -2.510852e-07 -0.0065390004 0 11725200 -0.0065390094 -0.0065390094 -3.976299e-06 -3.7713118e-06 -7.9776905e-06 -1.7989476e-07 -0.0065390094 0 11725300 -0.006539018 -0.006539018 -3.8763066e-06 -3.6948646e-06 -7.8204216e-06 -1.136335e-07 -0.006539018 0 11725400 -0.0065390264 -0.0065390264 -3.7796433e-06 -3.6202647e-06 -7.6666563e-06 -5.200887e-08 -0.0065390264 0 11725500 -0.0065390344 -0.0065390344 -3.6861743e-06 -3.5474619e-06 -7.5163158e-06 5.2549081e-09 -0.0065390344 0 11725600 -0.0065390421 -0.0065390421 -3.5957708e-06 -3.4764075e-06 -7.3693229e-06 5.8417891e-08 -0.0065390421 0 11725700 -0.0065390496 -0.0065390496 -3.5083105e-06 -3.4070545e-06 -7.2256022e-06 1.0772531e-07 -0.0065390496 0 11725800 -0.0065390568 -0.0065390568 -3.4236763e-06 -3.3393574e-06 -7.08508e-06 1.5340837e-07 -0.0065390568 0 11725900 -0.0065390638 -0.0065390638 -3.341757e-06 -3.2732721e-06 -6.9476841e-06 1.9568507e-07 -0.0065390638 0 11726000 -0.0065390705 -0.0065390705 -3.2624463e-06 -3.2087558e-06 -6.8133441e-06 2.3476096e-07 -0.0065390705 0 11726100 -0.006539077 -0.006539077 -3.1856428e-06 -3.1457673e-06 -6.6819909e-06 2.7082983e-07 -0.006539077 0 11726200 -0.0065390833 -0.0065390833 -3.1112497e-06 -3.0842663e-06 -6.5535572e-06 3.0407439e-07 -0.0065390833 0 11726300 -0.0065390894 -0.0065390894 -3.0391746e-06 -3.0242139e-06 -6.4279769e-06 3.3466687e-07 -0.0065390894 0 11726400 -0.0065390953 -0.0065390953 -2.9693294e-06 -2.9655724e-06 -6.3051854e-06 3.6276966e-07 -0.0065390953 0 11726500 -0.006539101 -0.006539101 -2.9016297e-06 -2.9083053e-06 -6.1851196e-06 3.8853583e-07 -0.006539101 0 11726600 -0.0065391066 -0.0065391066 -2.835995e-06 -2.8523768e-06 -6.0677177e-06 4.1210967e-07 -0.0065391066 0 11726700 -0.0065391698 -0.0065391698 -7.7089412e-05 -0.000195223 9.6664172e-07 -3.7011876e-05 -0.0065391698 0 11726800 -0.0065391751 -0.0065391751 -2.7221113e-06 -3.0475063e-06 -5.5971111e-06 4.782834e-07 -0.0065391751 0 11726900 -0.0065391802 -0.0065391802 -2.6619863e-06 -2.7115575e-06 -5.7497e-06 4.7529871e-07 -0.0065391802 0 11727000 -0.0065391851 -0.0065391851 -2.6035511e-06 -2.6594954e-06 -5.6426766e-06 4.9151855e-07 -0.0065391851 0 11727100 -0.0065391899 -0.0065391899 -2.5468395e-06 -2.6093754e-06 -5.5373026e-06 5.0615971e-07 -0.0065391899 0 11727200 -0.0065391945 -0.0065391945 -2.4917894e-06 -2.560413e-06 -5.4342563e-06 5.1930106e-07 -0.0065391945 0 11727300 -0.006539199 -0.006539199 -2.4383415e-06 -2.5125766e-06 -5.3334866e-06 5.3103877e-07 -0.006539199 0 11727400 -0.0065392613 -0.0065392613 -2.5454551e-06 -1.1236645e-05 1.7988053e-06 1.801474e-06 -0.0065392613 0 11727500 -0.0065392656 -0.0065392656 -2.3470122e-06 -2.4599377e-06 -5.13766e-06 5.5656101e-07 -0.0065392656 0 11727600 -0.0065392698 -0.0065392698 -2.2977381e-06 -2.3928393e-06 -5.0640757e-06 5.6370071e-07 -0.0065392698 0 11727700 -0.0065392738 -0.0065392738 -2.2498527e-06 -2.3488051e-06 -4.9715255e-06 5.7077236e-07 -0.0065392738 0 11727800 -0.0065392778 -0.0065392778 -2.2033176e-06 -2.3058309e-06 -4.880955e-06 5.7683316e-07 -0.0065392778 0 11727900 -0.0065392816 -0.0065392816 -2.1580861e-06 -2.2638323e-06 -4.7923753e-06 5.8194943e-07 -0.0065392816 0 11728000 -0.0065392853 -0.0065392853 -2.1141135e-06 -2.2227848e-06 -4.7057409e-06 5.8618512e-07 -0.0065392853 0 11728100 -0.006539289 -0.006539289 -2.0713572e-06 -2.1826647e-06 -4.6210072e-06 5.896004e-07 -0.006539289 0 11728200 -0.0065392925 -0.0065392925 -2.0297758e-06 -2.1434489e-06 -4.5381304e-06 5.9225186e-07 -0.0065392925 0 11728300 -0.006539296 -0.006539296 -1.98933e-06 -2.1051151e-06 -4.4570677e-06 5.9419282e-07 -0.006539296 0 11728400 -0.0065392994 -0.0065392994 -1.9499818e-06 -2.0676413e-06 -4.3777774e-06 5.9547337e-07 -0.0065392994 0 11728500 -0.0065393027 -0.0065393027 -1.9116948e-06 -2.0310064e-06 -4.3002187e-06 5.9614066e-07 -0.0065393027 0 11728600 -0.0065393059 -0.0065393059 -1.8744341e-06 -1.9951897e-06 -4.2243515e-06 5.9623901e-07 -0.0065393059 0 11728700 -0.006539309 -0.006539309 -1.8381659e-06 -1.9601709e-06 -4.1501368e-06 5.958101e-07 -0.006539309 0 11728800 -0.0065393121 -0.0065393121 -1.802858e-06 -1.9259305e-06 -4.0775365e-06 5.9489312e-07 -0.0065393121 0 11728900 -0.0065393151 -0.0065393151 -1.7684792e-06 -1.8924493e-06 -4.0065132e-06 5.9352485e-07 -0.0065393151 0 11729000 -0.006539318 -0.006539318 -1.7349998e-06 -1.8597088e-06 -3.9370305e-06 5.9173991e-07 -0.006539318 0 11729100 -0.0065393208 -0.0065393208 -1.7023909e-06 -1.8276908e-06 -3.8690527e-06 5.8957079e-07 -0.0065393208 0 11729200 -0.0065393236 -0.0065393236 -1.6706249e-06 -1.7963776e-06 -3.8025449e-06 5.8704798e-07 -0.0065393236 0 11729300 -0.0065393264 -0.0065393264 -1.639675e-06 -1.7657521e-06 -3.7374731e-06 5.8420015e-07 -0.0065393264 0 11729400 -0.006539329 -0.006539329 -1.6095158e-06 -1.7357975e-06 -3.6738041e-06 5.8105417e-07 -0.006539329 0 11729500 -0.0065393316 -0.0065393316 -1.5801225e-06 -1.7064975e-06 -3.6115052e-06 5.7763527e-07 -0.0065393316 0 11729600 -0.0065393342 -0.0065393342 -1.5514713e-06 -1.6778361e-06 -3.5505448e-06 5.7396709e-07 -0.0065393342 0 11729700 -0.0065393367 -0.0065393367 -1.5235392e-06 -1.6497978e-06 -3.4908918e-06 5.7007184e-07 -0.0065393367 0 11729800 -0.0065393392 -0.0065393392 -1.4963044e-06 -1.6223676e-06 -3.4325158e-06 5.6597029e-07 -0.0065393392 0 11729900 -0.0065393416 -0.0065393416 -1.4697453e-06 -1.5955307e-06 -3.3753872e-06 5.6168194e-07 -0.0065393416 0 11730000 -0.0065393439 -0.0065393439 -1.4438416e-06 -1.5692728e-06 -3.319477e-06 5.5722499e-07 -0.0065393439 0 11730100 -0.0065393462 -0.0065393462 -1.4185735e-06 -1.5435799e-06 -3.264757e-06 5.5261658e-07 -0.0065393462 0 11730200 -0.0065393485 -0.0065393485 -1.3939218e-06 -1.5184384e-06 -3.2111996e-06 5.4787264e-07 -0.0065393485 0 11730300 -0.0065393507 -0.0065393507 -1.3698682e-06 -1.4938351e-06 -3.1587776e-06 5.4300816e-07 -0.0065393507 0 11730400 -0.0065393529 -0.0065393529 -1.3463949e-06 -1.4697568e-06 -3.1074649e-06 5.3803708e-07 -0.0065393529 0 11730500 -0.006539355 -0.006539355 -1.3234848e-06 -1.4461912e-06 -3.0572355e-06 5.3297245e-07 -0.006539355 0 11730600 -0.0065393571 -0.0065393571 -1.3011213e-06 -1.4231258e-06 -3.0080645e-06 5.278265e-07 -0.0065393571 0 11730700 -0.0065393592 -0.0065393592 -1.2792884e-06 -1.4005487e-06 -2.9599271e-06 5.2261056e-07 -0.0065393592 0 11730800 -0.0065393612 -0.0065393612 -1.2579708e-06 -1.3784483e-06 -2.9127994e-06 5.1733528e-07 -0.0065393612 0 11730900 -0.0065393632 -0.0065393632 -1.2371535e-06 -1.356813e-06 -2.866658e-06 5.1201053e-07 -0.0065393632 0 11731000 -0.0065393651 -0.0065393651 -1.2168222e-06 -1.3356319e-06 -2.8214801e-06 5.0664551e-07 -0.0065393651 0 11731100 -0.0065393671 -0.0065393671 -1.1969628e-06 -1.3148941e-06 -2.7772431e-06 5.0124881e-07 -0.0065393671 0 11731200 -0.0065393689 -0.0065393689 -1.1775621e-06 -1.2945891e-06 -2.7339255e-06 4.9582838e-07 -0.0065393689 0 11731300 -0.0065393708 -0.0065393708 -1.1586069e-06 -1.2747066e-06 -2.6915057e-06 4.9039163e-07 -0.0065393708 0 11731400 -0.0065393726 -0.0065393726 -1.1400848e-06 -1.2552366e-06 -2.6499632e-06 4.8494544e-07 -0.0065393726 0 11731500 -0.0065393744 -0.0065393744 -1.1219835e-06 -1.2361693e-06 -2.6092774e-06 4.7949616e-07 -0.0065393744 0 11731600 -0.0065393762 -0.0065393762 -1.1042914e-06 -1.2174951e-06 -2.5694287e-06 4.740497e-07 -0.0065393762 0 11731700 -0.0065393779 -0.0065393779 -1.086997e-06 -1.1992049e-06 -2.5303976e-06 4.6861152e-07 -0.0065393779 0 11731800 -0.0065393796 -0.0065393796 -1.0700894e-06 -1.1812895e-06 -2.4921653e-06 4.6318666e-07 -0.0065393796 0 11731900 -0.0065393813 -0.0065393813 -1.0535579e-06 -1.1637401e-06 -2.4547133e-06 4.5777976e-07 -0.0065393813 0 11732000 -0.0065393829 -0.0065393829 -1.0373922e-06 -1.1465481e-06 -2.4180236e-06 4.5239512e-07 -0.0065393829 0 11732100 -0.0065393845 -0.0065393845 -1.0215823e-06 -1.1297051e-06 -2.3820786e-06 4.4703667e-07 -0.0065393845 0 11732200 -0.0065393861 -0.0065393861 -1.0061187e-06 -1.113203e-06 -2.3468611e-06 4.4170802e-07 -0.0065393861 0 11732300 -0.0065393877 -0.0065393877 -9.9099188e-07 -1.0970337e-06 -2.3123544e-06 4.3641251e-07 -0.0065393877 0 11732400 -0.0065393893 -0.0065393893 -9.7619286e-07 -1.0811895e-06 -2.2785422e-06 4.3115314e-07 -0.0065393893 0 11732500 -0.0065393908 -0.0065393908 -9.6171286e-07 -1.0656628e-06 -2.2454084e-06 4.2593267e-07 -0.0065393908 0 11732600 -0.0065393923 -0.0065393923 -9.4754339e-07 -1.0504462e-06 -2.2129376e-06 4.2075365e-07 -0.0065393923 0 11732700 -0.0065393938 -0.0065393938 -9.3367619e-07 -1.0355325e-06 -2.1811143e-06 4.1561831e-07 -0.0065393938 0 11732800 -0.0065393952 -0.0065393952 -9.2010331e-07 -1.0209147e-06 -2.149924e-06 4.1052874e-07 -0.0065393952 0 11732900 -0.0065393967 -0.0065393967 -9.06817e-07 -1.0065858e-06 -2.1193519e-06 4.0548678e-07 -0.0065393967 0 11733000 -0.0065393981 -0.0065393981 -8.9380975e-07 -9.9253929e-07 -2.0893841e-06 4.004941e-07 -0.0065393981 0 11733100 -0.0065393995 -0.0065393995 -8.8107432e-07 -9.7876853e-07 -2.0600066e-06 3.9555216e-07 -0.0065393995 0 11733200 -0.0065394009 -0.0065394009 -8.6860365e-07 -9.652672e-07 -2.031206e-06 3.9066229e-07 -0.0065394009 0 11733300 -0.0065394022 -0.0065394022 -8.5639089e-07 -9.5202909e-07 -2.0029692e-06 3.8582564e-07 -0.0065394022 0 11733400 -0.0065394036 -0.0065394036 -8.4442943e-07 -9.3904814e-07 -1.9752833e-06 3.8104321e-07 -0.0065394036 0 11733500 -0.0065394049 -0.0065394049 -8.3271281e-07 -9.2631847e-07 -1.9481359e-06 3.763159e-07 -0.0065394049 0 11733600 -0.0065394062 -0.0065394062 -8.2123482e-07 -9.1383434e-07 -1.9215145e-06 3.716444e-07 -0.0065394062 0 11733700 -0.0065394075 -0.0065394075 -8.0998938e-07 -9.015901e-07 -1.8954074e-06 3.6702939e-07 -0.0065394075 0 11733800 -0.0065394088 -0.0065394088 -7.9897062e-07 -8.895803e-07 -1.8698029e-06 3.6247134e-07 -0.0065394088 0 11733900 -0.00653941 -0.00653941 -7.8817283e-07 -8.7779959e-07 -1.8446896e-06 3.5797069e-07 -0.00653941 0 11734000 -0.0065394113 -0.0065394113 -7.7759048e-07 -8.6624276e-07 -1.8200564e-06 3.5352774e-07 -0.0065394113 0 11734100 -0.0065394125 -0.0065394125 -7.6721818e-07 -8.5490475e-07 -1.7958925e-06 3.4914274e-07 -0.0065394125 0 11734200 -0.0065394137 -0.0065394137 -7.5705072e-07 -8.4378059e-07 -1.7721874e-06 3.4481579e-07 -0.0065394137 0 11734300 -0.0065394149 -0.0065394149 -7.4708303e-07 -8.3286546e-07 -1.7489306e-06 3.4054698e-07 -0.0065394149 0 11734400 -0.0065394161 -0.0065394161 -7.3731019e-07 -8.2215464e-07 -1.7261122e-06 3.3633629e-07 -0.0065394161 0 11734500 -0.0065394172 -0.0065394172 -7.2772739e-07 -8.1164352e-07 -1.7037223e-06 3.3218369e-07 -0.0065394172 0 11734596 -0.0065394183 -0.0065394183 -7.187024e-07 -8.0173658e-07 -1.6826223e-06 3.2825168e-07 -0.0065394183 0 Loop time of 43.828 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653893835658 -0.0065394183249 -0.00653941833633 Force two-norm initial, final = 4.47772e-05 3.38085e-06 Force max component initial, final = 4.32205e-05 7.76848e-07 Final line search alpha, max atom move = 1 7.76848e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.747 | 39.747 | 39.747 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8595 | 0.8595 | 0.8595 | 0.0 | 1.96 Output | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.10 Modify | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.23 Other | | 3.076 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11734596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11734596 -0.0065431861 -0.0065431861 -0.0056243116 0.0016147014 6.4334913e-05 -0.018551971 -0.0065431861 0 11734600 -0.0065433098 -0.0065433098 -0.0033288747 0.0021369467 0.00085420109 -0.012977772 -0.0065433098 0 11734700 -0.0065434478 -0.0065434478 -5.1086687e-06 1.0818032e-06 -1.0127389e-05 -6.28042e-06 -0.0065434478 0 11734800 -0.0065434617 -0.0065434617 -4.9669483e-06 -3.3008325e-06 -9.9121243e-06 -1.6878881e-06 -0.0065434617 0 11734900 -0.0065434752 -0.0065434752 -4.8401046e-06 -3.2417237e-06 -9.7214851e-06 -1.5571051e-06 -0.0065434752 0 11735000 -0.0065434881 -0.0065434881 -4.7176042e-06 -3.1769313e-06 -9.5399645e-06 -1.4359169e-06 -0.0065434881 0 11735100 -0.0065435007 -0.0065435007 -4.5992607e-06 -3.1137397e-06 -9.362245e-06 -1.3217975e-06 -0.0065435007 0 11735200 -0.0065435127 -0.0065435127 -4.4849027e-06 -3.0521178e-06 -9.1882319e-06 -1.2143584e-06 -0.0065435127 0 11735300 -0.0065435244 -0.0065435244 -4.3743668e-06 -2.9920187e-06 -9.0178486e-06 -1.1132332e-06 -0.0065435244 0 11735400 -0.0065435357 -0.0065435357 -4.2674978e-06 -2.9333973e-06 -8.8510203e-06 -1.0180757e-06 -0.0065435357 0 11735500 -0.0065435466 -0.0065435466 -4.1641473e-06 -2.8762101e-06 -8.6876735e-06 -9.2855809e-07 -0.0065435466 0 11735600 -0.0065435572 -0.0065435572 -4.0641741e-06 -2.8204153e-06 -8.5277364e-06 -8.4437045e-07 -0.0065435572 0 11735700 -0.0065435674 -0.0065435674 -3.9674436e-06 -2.7659727e-06 -8.3711386e-06 -7.6521952e-07 -0.0065435674 0 11735800 -0.0065435773 -0.0065435773 -3.8738274e-06 -2.7128434e-06 -8.217811e-06 -6.9082792e-07 -0.0065435773 0 11735900 -0.0065435868 -0.0065435868 -3.783203e-06 -2.6609901e-06 -8.0676859e-06 -6.209332e-07 -0.0065435868 0 11736000 -0.0065435961 -0.0065435961 -3.6954536e-06 -2.6103766e-06 -7.920697e-06 -5.552871e-07 -0.0065435961 0 11736100 -0.0065436051 -0.0065436051 -3.6104675e-06 -2.5609683e-06 -7.7767794e-06 -4.9365473e-07 -0.0065436051 0 11736200 -0.0065436138 -0.0065436138 -3.5281382e-06 -2.5127315e-06 -7.6358692e-06 -4.3581387e-07 -0.0065436138 0 11736300 -0.0065436222 -0.0065436222 -3.448364e-06 -2.4656338e-06 -7.497904e-06 -3.8155429e-07 -0.0065436222 0 11736400 -0.0065436304 -0.0065436304 -3.3710478e-06 -2.4196439e-06 -7.3628224e-06 -3.3067706e-07 -0.0065436304 0 11736500 -0.0065436384 -0.0065436384 -3.2960966e-06 -2.3747315e-06 -7.2305643e-06 -2.8299401e-07 -0.0065436384 0 11736600 -0.0065436461 -0.0065436461 -3.2234217e-06 -2.3308673e-06 -7.1010708e-06 -2.3832711e-07 -0.0065436461 0 11736700 -0.0065436536 -0.0065436536 -3.1529383e-06 -2.2880231e-06 -6.974284e-06 -1.965079e-07 -0.0065436536 0 11736800 -0.0065436608 -0.0065436608 -3.0845652e-06 -2.2461715e-06 -6.8501472e-06 -1.5737701e-07 -0.0065436608 0 11736900 -0.0065436679 -0.0065436679 -3.0182248e-06 -2.205286e-06 -6.7286049e-06 -1.2078369e-07 -0.0065436679 0 11737000 -0.0065436748 -0.0065436748 -2.9538429e-06 -2.1653408e-06 -6.6096024e-06 -8.6585299e-08 -0.0065436748 0 11737100 -0.0065436815 -0.0065436815 -2.8913482e-06 -2.1263113e-06 -6.4930864e-06 -5.464689e-08 -0.0065436815 0 11737200 -0.006543688 -0.006543688 -2.8306728e-06 -2.0881733e-06 -6.3790042e-06 -2.4840828e-08 -0.006543688 0 11737300 -0.0065436943 -0.0065436943 -2.7717515e-06 -2.0509034e-06 -6.2673046e-06 2.9536689e-09 -0.0065436943 0 11737400 -0.0065437005 -0.0065437005 -2.7145218e-06 -2.0144791e-06 -6.1579371e-06 2.8850829e-08 -0.0065437005 0 11737500 -0.0065437065 -0.0065437065 -2.658924e-06 -1.9788785e-06 -6.0508522e-06 5.2958736e-08 -0.0065437065 0 11737600 -0.0065437124 -0.0065437124 -2.6049008e-06 -1.9440804e-06 -5.9460015e-06 7.5379579e-08 -0.0065437124 0 11737700 -0.0065437181 -0.0065437181 -2.5523971e-06 -1.910064e-06 -5.8433373e-06 9.6210049e-08 -0.0065437181 0 11737800 -0.0065437237 -0.0065437237 -2.5013603e-06 -1.8768093e-06 -5.7428132e-06 1.1554161e-07 -0.0065437237 0 11737900 -0.0065437291 -0.0065437291 -2.4517399e-06 -1.8442971e-06 -5.6443833e-06 1.3346072e-07 -0.0065437291 0 11738000 -0.0065437344 -0.0065437344 -2.4034874e-06 -1.8125083e-06 -5.548003e-06 1.5004919e-07 -0.0065437344 0 11738100 -0.0065437396 -0.0065437396 -2.3565562e-06 -1.7814247e-06 -5.4536283e-06 1.6538439e-07 -0.0065437396 0 11738200 -0.0065437446 -0.0065437446 -2.3109018e-06 -1.7510286e-06 -5.3612161e-06 1.7953944e-07 -0.0065437446 0 11738300 -0.0065437495 -0.0065437495 -2.2664812e-06 -1.7213026e-06 -5.2707244e-06 1.9258354e-07 -0.0065437495 0 11738400 -0.0065437544 -0.0065437544 -2.2232532e-06 -1.69223e-06 -5.1821118e-06 2.0458205e-07 -0.0065437544 0 11738500 -0.0065437591 -0.0065437591 -2.1811784e-06 -1.6637944e-06 -5.0953377e-06 2.1559683e-07 -0.0065437591 0 11738600 -0.0065437637 -0.0065437637 -2.1402188e-06 -1.6359801e-06 -5.0103625e-06 2.2568632e-07 -0.0065437637 0 11738700 -0.0065437682 -0.0065437682 -2.1003377e-06 -1.6087715e-06 -4.9271474e-06 2.3490579e-07 -0.0065437682 0 11738800 -0.0065437726 -0.0065437726 -2.0615002e-06 -1.5821538e-06 -4.8456541e-06 2.4330746e-07 -0.0065437726 0 11738900 -0.0065437769 -0.0065437769 -2.0236724e-06 -1.5561124e-06 -4.7658455e-06 2.5094069e-07 -0.0065437769 0 11739000 -0.0065437811 -0.0065437811 -1.986822e-06 -1.5306331e-06 -4.687685e-06 2.5785214e-07 -0.0065437811 0 11739100 -0.0065437852 -0.0065437852 -1.9509176e-06 -1.5057021e-06 -4.6111367e-06 2.640859e-07 -0.0065437852 0 11739200 -0.0065437892 -0.0065437892 -1.9159293e-06 -1.4813061e-06 -4.5361655e-06 2.696836e-07 -0.0065437892 0 11739300 -0.0065437932 -0.0065437932 -1.8818282e-06 -1.4574319e-06 -4.4627372e-06 2.7468462e-07 -0.0065437932 0 11739400 -0.0065437971 -0.0065437971 -1.8485863e-06 -1.434067e-06 -4.3908182e-06 2.7912612e-07 -0.0065437971 0 11739500 -0.0065438009 -0.0065438009 -1.816177e-06 -1.4111989e-06 -4.3203754e-06 2.8304322e-07 -0.0065438009 0 11739600 -0.0065438046 -0.0065438046 -1.7845744e-06 -1.3888156e-06 -4.2513766e-06 2.8646908e-07 -0.0065438046 0 11739700 -0.0065438082 -0.0065438082 -1.7537535e-06 -1.3669054e-06 -4.1837903e-06 2.8943503e-07 -0.0065438082 0 11739800 -0.0065438118 -0.0065438118 -1.7236906e-06 -1.345457e-06 -4.1175855e-06 2.9197061e-07 -0.0065438118 0 11739900 -0.0065438153 -0.0065438153 -1.6943625e-06 -1.3244592e-06 -4.0527321e-06 2.9410376e-07 -0.0065438153 0 11740000 -0.0065438188 -0.0065438188 -1.6657469e-06 -1.3039012e-06 -3.9892003e-06 2.9586081e-07 -0.0065438188 0 11740100 -0.0065438222 -0.0065438222 -1.6378224e-06 -1.2837726e-06 -3.9269613e-06 2.9726662e-07 -0.0065438222 0 11740200 -0.0065438255 -0.0065438255 -1.6105683e-06 -1.2640631e-06 -3.8659866e-06 2.9834467e-07 -0.0065438255 0 11740300 -0.0065438288 -0.0065438288 -1.5839646e-06 -1.2447626e-06 -3.8062484e-06 2.991171e-07 -0.0065438288 0 11740400 -0.006543832 -0.006543832 -1.5579922e-06 -1.2258616e-06 -3.7477196e-06 2.9960476e-07 -0.006543832 0 11740500 -0.0065438351 -0.0065438351 -1.5326323e-06 -1.2073505e-06 -3.6903737e-06 2.9982737e-07 -0.0065438351 0 11740600 -0.0065438382 -0.0065438382 -1.507867e-06 -1.1892201e-06 -3.6341845e-06 2.9980347e-07 -0.0065438382 0 11740700 -0.0065438413 -0.0065438413 -1.4836792e-06 -1.1714614e-06 -3.5791267e-06 2.9955059e-07 -0.0065438413 0 11740800 -0.0065438442 -0.0065438442 -1.4600519e-06 -1.1540656e-06 -3.5251753e-06 2.9908521e-07 -0.0065438442 0 11740900 -0.0065438472 -0.0065438472 -1.4369692e-06 -1.1370243e-06 -3.472306e-06 2.9842287e-07 -0.0065438472 0 11741000 -0.0065438501 -0.0065438501 -1.4144153e-06 -1.1203291e-06 -3.420495e-06 2.9757823e-07 -0.0065438501 0 11741100 -0.0065438529 -0.0065438529 -1.3923752e-06 -1.103972e-06 -3.3697188e-06 2.9656506e-07 -0.0065438529 0 11741200 -0.0065438557 -0.0065438557 -1.3708345e-06 -1.0879449e-06 -3.3199549e-06 2.9539636e-07 -0.0065438557 0 11741300 -0.0065438585 -0.0065438585 -1.3497789e-06 -1.0722402e-06 -3.2711807e-06 2.9408434e-07 -0.0065438585 0 11741400 -0.0065438612 -0.0065438612 -1.3291949e-06 -1.0568505e-06 -3.2233746e-06 2.9264052e-07 -0.0065438612 0 11741500 -0.0065438638 -0.0065438638 -1.3090693e-06 -1.0417684e-06 -3.1765151e-06 2.9107571e-07 -0.0065438638 0 11741600 -0.0065438665 -0.0065438665 -1.2893894e-06 -1.0269867e-06 -3.1305815e-06 2.8940008e-07 -0.0065438665 0 11741700 -0.006543869 -0.006543869 -1.2701429e-06 -1.0124985e-06 -3.0855533e-06 2.8762321e-07 -0.006543869 0 11741800 -0.0065438716 -0.0065438716 -1.2513179e-06 -9.9829711e-07 -3.0414106e-06 2.8575409e-07 -0.0065438716 0 11741900 -0.0065438741 -0.0065438741 -1.2329028e-06 -9.8437582e-07 -2.9981339e-06 2.8380114e-07 -0.0065438741 0 11742000 -0.0065438766 -0.0065438766 -1.2148866e-06 -9.7072822e-07 -2.955704e-06 2.8177235e-07 -0.0065438766 0 11742100 -0.006543879 -0.006543879 -1.1972585e-06 -9.5734802e-07 -2.9141024e-06 2.7967509e-07 -0.006543879 0 11742200 -0.0065438814 -0.0065438814 -1.1800079e-06 -9.4422909e-07 -2.8733109e-06 2.775164e-07 -0.0065438814 0 11742300 -0.0065438838 -0.0065438838 -1.1631247e-06 -9.3136546e-07 -2.8333115e-06 2.7530282e-07 -0.0065438838 0 11742400 -0.0065438861 -0.0065438861 -1.1465993e-06 -9.1875132e-07 -2.794087e-06 2.7304048e-07 -0.0065438861 0 11742500 -0.0065438884 -0.0065438884 -1.130422e-06 -9.0638096e-07 -2.7556201e-06 2.7073515e-07 -0.0065438884 0 11742600 -0.0065438907 -0.0065438907 -1.1145837e-06 -8.9424884e-07 -2.7178944e-06 2.683922e-07 -0.0065438907 0 11742700 -0.0065438929 -0.0065438929 -1.0990755e-06 -8.8234958e-07 -2.6808935e-06 2.6601668e-07 -0.0065438929 0 11742800 -0.0065438951 -0.0065438951 -1.0838887e-06 -8.7067787e-07 -2.6446015e-06 2.6361331e-07 -0.0065438951 0 11742900 -0.0065438973 -0.0065438973 -1.069015e-06 -8.592286e-07 -2.6090029e-06 2.611865e-07 -0.0065438973 0 11743000 -0.0065438994 -0.0065438994 -1.0544463e-06 -8.4799675e-07 -2.5740824e-06 2.5874037e-07 -0.0065438994 0 11743100 -0.0065439016 -0.0065439016 -1.0401746e-06 -8.3697738e-07 -2.5398253e-06 2.5627875e-07 -0.0065439016 0 11743200 -0.0065439037 -0.0065439037 -1.0261925e-06 -8.2616577e-07 -2.5062169e-06 2.5380523e-07 -0.0065439037 0 11743300 -0.0065439057 -0.0065439057 -1.0124924e-06 -8.1555724e-07 -2.4732432e-06 2.5132314e-07 -0.0065439057 0 11743400 -0.0065439078 -0.0065439078 -9.9906727e-07 -8.0514724e-07 -2.4408902e-06 2.4883562e-07 -0.0065439078 0 11743500 -0.0065439098 -0.0065439098 -9.8591005e-07 -7.9493134e-07 -2.4091443e-06 2.4634553e-07 -0.0065439098 0 11743600 -0.0065439117 -0.0065439117 -9.7301402e-07 -7.8490521e-07 -2.3779924e-06 2.4385558e-07 -0.0065439117 0 11743700 -0.0065439137 -0.0065439137 -9.6037265e-07 -7.7506464e-07 -2.3474216e-06 2.4136824e-07 -0.0065439137 0 11743800 -0.0065439156 -0.0065439156 -9.4797956e-07 -7.6540551e-07 -2.317419e-06 2.3888584e-07 -0.0065439156 0 11743900 -0.0065439176 -0.0065439176 -9.3582858e-07 -7.5592378e-07 -2.2879725e-06 2.3641052e-07 -0.0065439176 0 11744000 -0.0065439194 -0.0065439194 -9.239137e-07 -7.4661555e-07 -2.2590698e-06 2.3394426e-07 -0.0065439194 0 11744100 -0.0065439213 -0.0065439213 -9.1222914e-07 -7.37477e-07 -2.2306993e-06 2.3148889e-07 -0.0065439213 0 11744200 -0.0065439232 -0.0065439232 -9.0076921e-07 -7.2850437e-07 -2.2028493e-06 2.2904608e-07 -0.0065439232 0 11744300 -0.006543925 -0.006543925 -8.8952844e-07 -7.1969403e-07 -2.1755087e-06 2.2661739e-07 -0.006543925 0 11744400 -0.0065439268 -0.0065439268 -8.7850151e-07 -7.1104243e-07 -2.1486664e-06 2.2420424e-07 -0.0065439268 0 11744500 -0.0065439286 -0.0065439286 -8.6768324e-07 -7.0254609e-07 -2.1223115e-06 2.2180792e-07 -0.0065439286 0 11744596 -0.0065439303 -0.0065439303 -8.5748931e-07 -6.9453253e-07 -2.0974598e-06 2.1952444e-07 -0.0065439303 0 Loop time of 44.0904 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654318608159 -0.0065439302383 -0.0065439302558 Force two-norm initial, final = 5.07432e-05 4.18364e-06 Force max component initial, final = 4.91169e-05 9.97248e-07 Final line search alpha, max atom move = 1 9.97248e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.081 | 40.081 | 40.081 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83993 | 0.83993 | 0.83993 | 0.0 | 1.91 Output | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.05 Modify | 0.047539 | 0.047539 | 0.047539 | 0.0 | 0.11 Other | | 3.098 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11744596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11744596 -0.0065477073 -0.0065477073 -0.0055498686 0.0012910345 0.0006653366 -0.018605977 -0.0065477073 0 11744600 -0.0065477152 -0.0065477152 -0.0031362848 0.0019331966 0.0014021421 -0.012744193 -0.0065477152 0 11744700 -0.0065477396 -0.0065477396 -5.2548335e-06 1.4136873e-06 -9.8372646e-06 -7.3409232e-06 -0.0065477396 0 11744800 -0.006547756 -0.006547756 -5.1115318e-06 -1.9555873e-06 -1.0610303e-05 -2.7687045e-06 -0.006547756 0 11744900 -0.0065477719 -0.0065477719 -4.9813092e-06 -1.9184242e-06 -1.0416494e-05 -2.6090097e-06 -0.0065477719 0 11745000 -0.0065477873 -0.0065477873 -4.8556051e-06 -1.8778947e-06 -1.0229048e-05 -2.4598729e-06 -0.0065477873 0 11745100 -0.0065478021 -0.0065478021 -4.7342251e-06 -1.8385384e-06 -1.0045377e-05 -2.31876e-06 -0.0065478021 0 11745200 -0.0065478165 -0.0065478165 -4.6169888e-06 -1.8003212e-06 -9.865398e-06 -2.1852473e-06 -0.0065478165 0 11745300 -0.0065478304 -0.0065478304 -4.5037246e-06 -1.763201e-06 -9.6890379e-06 -2.0589348e-06 -0.0065478304 0 11745400 -0.0065478438 -0.0065478438 -4.3942687e-06 -1.7271376e-06 -9.5162252e-06 -1.9394434e-06 -0.0065478438 0 11745500 -0.0065478568 -0.0065478568 -4.2884655e-06 -1.6920924e-06 -9.3468898e-06 -1.8264143e-06 -0.0065478568 0 11745600 -0.0065478694 -0.0065478694 -4.1861663e-06 -1.6580288e-06 -9.1809631e-06 -1.7195071e-06 -0.0065478694 0 11745700 -0.0065478816 -0.0065478816 -4.0872298e-06 -1.6249117e-06 -9.0183779e-06 -1.6183998e-06 -0.0065478816 0 11745800 -0.0065478935 -0.0065478935 -3.9915209e-06 -1.5927077e-06 -8.8590681e-06 -1.5227868e-06 -0.0065478935 0 11745900 -0.006547905 -0.006547905 -3.8989109e-06 -1.5613847e-06 -8.702969e-06 -1.432379e-06 -0.006547905 0 11746000 -0.0065479161 -0.0065479161 -3.8092771e-06 -1.5309122e-06 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0 11750500 -0.0065482114 -0.0065482114 -1.6114814e-06 -7.1926355e-07 -4.0897454e-06 -2.5435148e-08 -0.0065482114 0 11750600 -0.0065482154 -0.0065482154 -1.5863858e-06 -7.0905696e-07 -4.0295756e-06 -2.0524907e-08 -0.0065482154 0 11750700 -0.0065482192 -0.0065482192 -1.5618731e-06 -6.9906133e-07 -3.9705882e-06 -1.5969849e-08 -0.0065482192 0 11750800 -0.0065482231 -0.0065482231 -1.5379261e-06 -6.8927129e-07 -3.9127578e-06 -1.1749305e-08 -0.0065482231 0 11750900 -0.0065482269 -0.0065482269 -1.5145284e-06 -6.7968168e-07 -3.8560598e-06 -7.8436682e-09 -0.0065482269 0 11751000 -0.0065482306 -0.0065482306 -1.491664e-06 -6.7028745e-07 -3.8004701e-06 -4.2344333e-09 -0.0065482306 0 11751100 -0.0065482342 -0.0065482342 -1.4693176e-06 -6.6108375e-07 -3.745965e-06 -9.0406487e-10 -0.0065482342 0 11751200 -0.0065482379 -0.0065482379 -1.4474743e-06 -6.5206581e-07 -3.6925212e-06 2.164031e-09 -0.0065482379 0 11751300 -0.0065482414 -0.0065482414 -1.4261199e-06 -6.4322906e-07 -3.6401162e-06 4.9855378e-09 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-3.1792187e-05 -0.0065485296 0 11753200 -0.0065485325 -0.0065485325 -1.1335571e-06 -5.0421262e-07 -2.9090496e-06 1.2591045e-08 -0.0065485325 0 11753300 -0.0065485353 -0.0065485353 -1.1190015e-06 -5.1390363e-07 -2.8676428e-06 2.4541802e-08 -0.0065485353 0 11753400 -0.0065485381 -0.0065485381 -1.104758e-06 -5.0781951e-07 -2.8313516e-06 2.4896993e-08 -0.0065485381 0 11753500 -0.0065485409 -0.0065485409 -1.0907952e-06 -5.0181525e-07 -2.7957498e-06 2.5179484e-08 -0.0065485409 0 11753600 -0.0065485437 -0.0065485437 -1.0771059e-06 -4.9591943e-07 -2.7607984e-06 2.5399968e-08 -0.0065485437 0 11753700 -0.0065485464 -0.0065485464 -1.0636834e-06 -4.9012966e-07 -2.7264834e-06 2.5562903e-08 -0.0065485464 0 11753800 -0.006548549 -0.006548549 -1.0505209e-06 -4.8444359e-07 -2.6927916e-06 2.5672483e-08 -0.006548549 0 11753900 -0.0065485517 -0.0065485517 -1.037612e-06 -4.7885888e-07 -2.6597097e-06 2.5732702e-08 -0.0065485517 0 11754000 -0.0065485543 -0.0065485543 -1.0249503e-06 -4.7337327e-07 -2.627225e-06 2.5747296e-08 -0.0065485543 0 11754100 -0.0065485569 -0.0065485569 -1.0125299e-06 -4.6798459e-07 -2.595325e-06 2.571977e-08 -0.0065485569 0 11754200 -0.0065485594 -0.0065485594 -1.0003448e-06 -4.6269066e-07 -2.5639973e-06 2.5653471e-08 -0.0065485594 0 11754300 -0.006548562 -0.006548562 -9.8838926e-07 -4.574894e-07 -2.5332299e-06 2.5551533e-08 -0.006548562 0 11754400 -0.0065485645 -0.0065485645 -9.7665769e-07 -4.5237877e-07 -2.5030112e-06 2.5416871e-08 -0.0065485645 0 11754500 -0.0065485669 -0.0065485669 -9.6514469e-07 -4.4735679e-07 -2.4733295e-06 2.5252272e-08 -0.0065485669 0 11754596 -0.0065485693 -0.0065485693 -9.5429295e-07 -4.4261729e-07 -2.4453301e-06 2.506851e-08 -0.0065485693 0 Loop time of 44.0224 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654770729057 -0.00654856924856 -0.00654856927289 Force two-norm initial, final = 5.11022e-05 4.9321e-06 Force max component initial, final = 4.92339e-05 1.18099e-06 Final line search alpha, max atom move = 1 1.18099e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1377 | 1.1377 | 1.1377 | 0.0 | 2.58 Output | 0.0035322 | 0.0035322 | 0.0035322 | 0.0 | 0.01 Modify | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.07 Other | | 3.462 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11754596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11754596 -0.0065523445 -0.0065523445 -0.0054440949 0.0010660914 0.0011627625 -0.018561139 -0.0065523445 0 11754600 -0.0065523525 -0.0065523525 -0.0030745508 0.0017383052 0.0017724673 -0.012734425 -0.0065523525 0 11754700 -0.0065523792 -0.0065523792 -5.1911866e-06 2.41299e-06 -9.4455593e-06 -8.5409907e-06 -0.0065523792 0 11754800 -0.0065523978 -0.0065523978 -5.0518262e-06 -3.3937447e-07 -1.0969592e-05 -3.8465121e-06 -0.0065523978 0 11754900 -0.0065524159 -0.0065524159 -4.9236667e-06 -3.278965e-07 -1.0778085e-05 -3.6650183e-06 -0.0065524159 0 11755000 -0.0065524334 -0.0065524334 -4.8000028e-06 -3.1443002e-07 -1.0590912e-05 -3.4946661e-06 -0.0065524334 0 11755100 -0.0065524503 -0.0065524503 -4.6806416e-06 -3.0168679e-07 -1.0407375e-05 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-3.1363159e-06 -2.8739549e-07 -0.0065532795 0 11763200 -0.006553283 -0.006553283 -1.1527256e-06 -7.6681325e-08 -3.0976487e-06 -2.8384663e-07 -0.006553283 0 11763300 -0.0065532866 -0.0065532866 -1.1388053e-06 -7.6308964e-08 -3.0596808e-06 -2.8042618e-07 -0.0065532866 0 11763400 -0.0065532901 -0.0065532901 -1.1251558e-06 -7.5942239e-08 -3.0223976e-06 -2.7712766e-07 -0.0065532901 0 11763500 -0.0065532936 -0.0065532936 -1.1117702e-06 -7.5580804e-08 -2.9857849e-06 -2.7394492e-07 -0.0065532936 0 11763600 -0.006553297 -0.006553297 -1.0986418e-06 -7.5224294e-08 -2.9498289e-06 -2.7087214e-07 -0.006553297 0 11763700 -0.0065533004 -0.0065533004 -1.0857641e-06 -7.4872449e-08 -2.914516e-06 -2.6790375e-07 -0.0065533004 0 11763800 -0.0065533038 -0.0065533038 -1.0731308e-06 -7.4524921e-08 -2.879833e-06 -2.6503451e-07 -0.0065533038 0 11763900 -0.0065533071 -0.0065533071 -1.0607359e-06 -7.4181468e-08 -2.8457667e-06 -2.6225942e-07 -0.0065533071 0 11764000 -0.0065533104 -0.0065533104 -1.0485733e-06 -7.384182e-08 -2.8123045e-06 -2.5957375e-07 -0.0065533104 0 11764100 -0.0065533137 -0.0065533137 -1.0366375e-06 -7.3505746e-08 -2.7794338e-06 -2.5697299e-07 -0.0065533137 0 11764200 -0.0065533169 -0.0065533169 -1.0249228e-06 -7.3173013e-08 -2.7471426e-06 -2.5445287e-07 -0.0065533169 0 11764300 -0.0065533201 -0.0065533201 -1.0134238e-06 -7.284342e-08 -2.7154187e-06 -2.5200937e-07 -0.0065533201 0 11764400 -0.0065533233 -0.0065533233 -1.0021353e-06 -7.2516759e-08 -2.6842507e-06 -2.4963862e-07 -0.0065533233 0 11764500 -0.0065533264 -0.0065533264 -9.9105224e-07 -7.2192854e-08 -2.6536269e-06 -2.4733697e-07 -0.0065533264 0 11764596 -0.0065533294 -0.0065533294 -9.8060112e-07 -7.188436e-08 -2.6247298e-06 -2.4518922e-07 -0.0065533294 0 Loop time of 43.9861 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655234449292 -0.00655332939109 -0.00655332942198 Force two-norm initial, final = 5.12113e-05 5.55826e-06 Force max component initial, final = 4.90892e-05 1.31707e-06 Final line search alpha, max atom move = 1 1.31707e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.812 | 39.812 | 39.812 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99879 | 0.99879 | 0.99879 | 0.0 | 2.27 Output | 0.023946 | 0.023946 | 0.023946 | 0.0 | 0.05 Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.16 Other | | 3.079 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11764596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11764596 -0.0065574085 -0.0065574085 -0.0057873325 0.00027402413 0.0013632378 -0.01899926 -0.0065574085 0 11764600 -0.0065574169 -0.0065574169 -0.0032651903 0.0011968008 0.0020102808 -0.013002653 -0.0065574169 0 11764700 -0.0065574453 -0.0065574453 -4.8660698e-06 3.1515884e-06 -8.2097702e-06 -9.5400275e-06 -0.0065574453 0 11764800 -0.0065574655 -0.0065574655 -4.7378999e-06 1.3162809e-06 -1.0794072e-05 -4.7359085e-06 -0.0065574655 0 11764900 -0.0065574851 -0.0065574851 -4.6183554e-06 1.3036464e-06 -1.061366e-05 -4.5450521e-06 -0.0065574851 0 11765000 -0.006557504 -0.006557504 -4.5030582e-06 1.2907659e-06 -1.0434652e-05 -4.365289e-06 -0.006557504 0 11765100 -0.0065575225 -0.0065575225 -4.3918275e-06 1.2775865e-06 -1.0259035e-05 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-1.5750939e-06 5.9560965e-07 -4.421744e-06 -8.9914742e-07 -0.0065580681 0 11770600 -0.0065580739 -0.0065580739 -1.5527665e-06 5.8669035e-07 -4.3608533e-06 -8.8413656e-07 -0.0065580739 0 11770700 -0.0065580796 -0.0065580796 -1.5309549e-06 5.7791962e-07 -4.3011071e-06 -8.6967709e-07 -0.0065580796 0 11770800 -0.0065580853 -0.0065580853 -1.5096433e-06 5.6929587e-07 -4.242482e-06 -8.5574369e-07 -0.0065580853 0 11770900 -0.0065580908 -0.0065580908 -1.4888168e-06 5.6081745e-07 -4.1849556e-06 -8.423123e-07 -0.0065580908 0 11771000 -0.0065580963 -0.0065580963 -1.4684609e-06 5.5248268e-07 -4.1285054e-06 -8.2935993e-07 -0.0065580963 0 11771100 -0.0065581018 -0.0065581018 -1.4485616e-06 5.4428984e-07 -4.0731098e-06 -8.1686476e-07 -0.0065581018 0 11771200 -0.0065581071 -0.0065581071 -1.4291053e-06 5.3623716e-07 -4.0187472e-06 -8.0480599e-07 -0.0065581071 0 11771300 -0.0065581124 -0.0065581124 -1.4100792e-06 5.2832288e-07 -3.9653967e-06 -7.9316379e-07 -0.0065581124 0 11771400 -0.0065581176 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11774100 -0.0065582384 -0.0065582384 -1.0109815e-06 3.5541591e-07 -2.8091056e-06 -5.7925469e-07 -0.0065582384 0 11774200 -0.0065582422 -0.0065582422 -1.0003671e-06 3.5071723e-07 -2.777621e-06 -5.7419763e-07 -0.0065582422 0 11774300 -0.0065582461 -0.0065582461 -9.8994337e-07 3.4610332e-07 -2.7466815e-06 -5.692519e-07 -0.0065582461 0 11774400 -0.0065582499 -0.0065582499 -9.7970554e-07 3.4157262e-07 -2.7162762e-06 -5.6441305e-07 -0.0065582499 0 11774500 -0.0065582536 -0.0065582536 -9.6964913e-07 3.3712359e-07 -2.6863941e-06 -5.596769e-07 -0.0065582536 0 11774596 -0.0065582572 -0.0065582572 -9.6016158e-07 3.3292796e-07 -2.6581897e-06 -5.5522304e-07 -0.0065582572 0 Loop time of 43.8269 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655740853721 -0.00655825715395 -0.00655825719104 Force two-norm initial, final = 5.2404e-05 6.08975e-06 Force max component initial, final = 5.02215e-05 1.42131e-06 Final line search alpha, max atom move = 1 1.42131e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.724 | 39.724 | 39.724 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98286 | 0.98286 | 0.98286 | 0.0 | 2.24 Output | 0.064548 | 0.064548 | 0.064548 | 0.0 | 0.15 Modify | 0.067909 | 0.067909 | 0.067909 | 0.0 | 0.15 Other | | 2.987 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11774596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11774596 -0.0065624189 -0.0065624189 -0.005819516 -0.00076276036 0.0017306731 -0.018426461 -0.0065624189 0 11774600 -0.0065624268 -0.0065624268 -0.0032797713 0.00040776124 0.0023303299 -0.012577405 -0.0065624268 0 11774700 -0.0065624546 -0.0065624546 -4.1998814e-06 2.8931878e-06 -5.7197668e-06 -9.7730652e-06 -0.0065624546 0 11774800 -0.0065624746 -0.0065624746 -4.0921746e-06 2.6263336e-06 -9.7546155e-06 -5.1482418e-06 -0.0065624746 0 11774900 -0.0065624941 -0.0065624941 -3.9896614e-06 2.5964892e-06 -9.5981273e-06 -4.967346e-06 -0.0065624941 0 11775000 -0.006562513 -0.006562513 -3.8908589e-06 2.5626054e-06 -9.4386554e-06 -4.7965268e-06 -0.006562513 0 11775100 -0.0065625314 -0.0065625314 -3.795611e-06 2.5287951e-06 -9.2822064e-06 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0 11783200 -0.0065632466 -0.0065632466 -1.0286243e-06 7.9644875e-07 -2.9117062e-06 -9.7061542e-07 -0.0065632466 0 11783300 -0.0065632513 -0.0065632513 -1.0180307e-06 7.863635e-07 -2.878498e-06 -9.6195756e-07 -0.0065632513 0 11783400 -0.006563256 -0.006563256 -1.0076338e-06 7.7645738e-07 -2.8458726e-06 -9.53486e-07 -0.006563256 0 11783500 -0.0065632607 -0.0065632607 -9.9742837e-07 7.6672706e-07 -2.8138183e-06 -9.451939e-07 -0.0065632607 0 11783600 -0.0065632653 -0.0065632653 -9.8740958e-07 7.5716928e-07 -2.7823233e-06 -9.3707471e-07 -0.0065632653 0 11783700 -0.0065632699 -0.0065632699 -9.7757261e-07 7.4778085e-07 -2.7513764e-06 -9.2912223e-07 -0.0065632699 0 11783800 -0.0065632744 -0.0065632744 -9.6791279e-07 7.3855855e-07 -2.7209665e-06 -9.2133046e-07 -0.0065632744 0 11783900 -0.0065632789 -0.0065632789 -9.5842565e-07 7.2949931e-07 -2.6910826e-06 -9.1369368e-07 -0.0065632789 0 11784000 -0.0065632834 -0.0065632834 -9.4910682e-07 7.2060004e-07 -2.661714e-06 -9.0620646e-07 -0.0065632834 0 11784100 -0.0065632878 -0.0065632878 -9.3995209e-07 7.1185772e-07 -2.6328505e-06 -8.9886353e-07 -0.0065632878 0 11784200 -0.0065632922 -0.0065632922 -9.3095738e-07 7.0326938e-07 -2.6044816e-06 -8.9165991e-07 -0.0065632922 0 11784300 -0.0065632965 -0.0065632965 -9.2211873e-07 6.9483209e-07 -2.5765975e-06 -8.8459083e-07 -0.0065632965 0 11784400 -0.0065633009 -0.0065633009 -9.134323e-07 6.86543e-07 -2.5491882e-06 -8.7765167e-07 -0.0065633009 0 11784500 -0.0065633051 -0.0065633051 -9.0489436e-07 6.7839928e-07 -2.5222443e-06 -8.7083806e-07 -0.0065633051 0 11784596 -0.0065633092 -0.0065633092 -8.9683432e-07 6.7071547e-07 -2.4968072e-06 -8.6441123e-07 -0.0065633092 0 Loop time of 43.8349 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656241893002 -0.00656330915768 -0.00656330919993 Force two-norm initial, final = 5.10227e-05 6.49989e-06 Force max component initial, final = 4.86824e-05 1.49165e-06 Final line search alpha, max atom move = 1 1.49165e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2409 | 1.2409 | 1.2409 | 0.0 | 2.83 Output | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.05 Modify | 0.04759 | 0.04759 | 0.04759 | 0.0 | 0.11 Other | | 3.079 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11784596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11784596 -0.0065670404 -0.0065670404 -0.0051335533 -0.0018056686 0.0024793902 -0.016074382 -0.0065670404 0 11784600 -0.0065670466 -0.0065670466 -0.0028899103 -0.00052631841 0.0028183716 -0.010961784 -0.0065670466 0 11784700 -0.0065670704 -0.0065670704 -3.2279877e-06 1.0651697e-06 -1.8900146e-06 -8.8591181e-06 -0.0065670704 0 11784800 -0.0065670881 -0.0065670881 -3.1492926e-06 3.1150472e-06 -7.7141536e-06 -4.8487713e-06 -0.0065670881 0 11784900 -0.0065671053 -0.0065671053 -3.0719259e-06 3.0808158e-06 -7.5965806e-06 -4.7000127e-06 -0.0065671053 0 11785000 -0.006567122 -0.006567122 -2.9974326e-06 3.0370269e-06 -7.4700705e-06 -4.5592542e-06 -0.006567122 0 11785100 -0.0065671383 -0.0065671383 -2.9256945e-06 2.9935864e-06 -7.346038e-06 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11794100 -0.0065678567 -0.0065678567 -8.0775638e-07 8.4698843e-07 -2.150449e-06 -1.1198086e-06 -0.0065678567 0 11794200 -0.0065678613 -0.0065678613 -8.0097529e-07 8.3722862e-07 -2.1284214e-06 -1.1117331e-06 -0.0065678613 0 11794300 -0.0065678657 -0.0065678657 -7.9430519e-07 8.2763993e-07 -2.1067667e-06 -1.1037888e-06 -0.0065678657 0 11794400 -0.0065678702 -0.0065678702 -7.8774335e-07 8.1821904e-07 -2.0854774e-06 -1.0959717e-06 -0.0065678702 0 11794500 -0.0065678746 -0.0065678746 -7.8128712e-07 8.0896266e-07 -2.064546e-06 -1.088278e-06 -0.0065678746 0 11794596 -0.0065678788 -0.0065678788 -7.7518611e-07 8.0022831e-07 -2.0447819e-06 -1.0810048e-06 -0.0065678788 0 Loop time of 43.9545 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656704039417 -0.00656787878061 -0.00656787882435 Force two-norm initial, final = 4.52841e-05 6.61341e-06 Force max component initial, final = 4.24472e-05 1.48055e-06 Final line search alpha, max atom move = 1 1.48055e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.886 | 39.886 | 39.886 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92974 | 0.92974 | 0.92974 | 0.0 | 2.12 Output | 0.0034976 | 0.0034976 | 0.0034976 | 0.0 | 0.01 Modify | 0.031278 | 0.031278 | 0.031278 | 0.0 | 0.07 Other | | 3.104 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11794596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11794596 -0.0065706405 -0.0065706405 -0.0037162097 -0.0025845615 0.0038216601 -0.012385728 -0.0065706405 0 11794600 -0.0065706447 -0.0065706447 -0.0020901387 -0.0014080599 0.0036242336 -0.0084865897 -0.0065706447 0 11794700 -0.0065706623 -0.0065706623 -2.118464e-06 -2.4534713e-06 3.0888909e-06 -6.9908117e-06 -0.0065706623 0 11794800 -0.0065706755 -0.0065706755 -2.0735717e-06 2.5095867e-06 -4.8767637e-06 -3.853538e-06 -0.0065706755 0 11794900 -0.0065706884 -0.0065706884 -2.0261299e-06 2.4882948e-06 -4.8124232e-06 -3.7542614e-06 -0.0065706884 0 11795000 -0.006570701 -0.006570701 -1.9804855e-06 2.4503141e-06 -4.7315983e-06 -3.6601725e-06 -0.006570701 0 11795100 -0.0065707133 -0.0065707133 -1.9365701e-06 2.4127625e-06 -4.6524432e-06 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-6.4179408e-07 6.8252635e-07 -1.438763e-06 -1.1691456e-06 -0.0065714287 0 11804200 -0.0065714329 -0.0065714329 -6.3731559e-07 6.7492384e-07 -1.4251145e-06 -1.1617561e-06 -0.0065714329 0 11804300 -0.006571437 -0.006571437 -6.3290288e-07 6.6745617e-07 -1.4116947e-06 -1.1544701e-06 -0.006571437 0 11804400 -0.0065714411 -0.0065714411 -6.2855435e-07 6.601206e-07 -1.3984987e-06 -1.147285e-06 -0.0065714411 0 11804500 -0.0065714452 -0.0065714452 -6.2426848e-07 6.5291445e-07 -1.3855218e-06 -1.1401981e-06 -0.0065714452 0 11804596 -0.0065714492 -0.0065714492 -6.2021161e-07 6.4611587e-07 -1.373266e-06 -1.1334847e-06 -0.0065714492 0 Loop time of 43.8607 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657064053916 -0.00657144911107 -0.00657144915171 Force two-norm initial, final = 3.67941e-05 6.37455e-06 Force max component initial, final = 3.26928e-05 1.37274e-06 Final line search alpha, max atom move = 1 1.37274e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89372 | 0.89372 | 0.89372 | 0.0 | 2.04 Output | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.01 Modify | 0.051674 | 0.051674 | 0.051674 | 0.0 | 0.12 Other | | 3.427 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11804596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11804596 -0.0065733049 -0.0065733049 -0.0024738996 -0.0039204913 0.0044660374 -0.0079672448 -0.0065733049 0 11804600 -0.0065733074 -0.0065733074 -0.0013902172 -0.0026701577 0.0039419729 -0.0054424667 -0.0065733074 0 11804700 -0.0065733185 -0.0065733185 -1.1857898e-06 -6.835739e-06 7.7477676e-06 -4.469398e-06 -0.0065733185 0 11804800 -0.0065733268 -0.0065733268 -1.1690049e-06 1.1421652e-06 -2.1264377e-06 -2.5227423e-06 -0.0065733268 0 11804900 -0.006573335 -0.006573335 -1.1471863e-06 1.1473325e-06 -2.115632e-06 -2.4732593e-06 -0.006573335 0 11805000 -0.006573343 -0.006573343 -1.12618e-06 1.1284427e-06 -2.0807365e-06 -2.4262462e-06 -0.006573343 0 11805100 -0.0065733509 -0.0065733509 -1.1059648e-06 1.1097764e-06 -2.0465829e-06 -2.381088e-06 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-1.6221212e-06 -0.0065735241 0 11807900 -0.0065735295 -0.0065735295 -7.5072193e-07 6.9924396e-07 -1.3465001e-06 -1.6049096e-06 -0.0065735295 0 11808000 -0.0065735348 -0.0065735348 -7.4286017e-07 6.881762e-07 -1.3285768e-06 -1.5881799e-06 -0.0065735348 0 11808100 -0.00657354 -0.00657354 -7.3520584e-07 6.7732198e-07 -1.3110275e-06 -1.571912e-06 -0.00657354 0 11808200 -0.0065735453 -0.0065735453 -7.2775073e-07 6.6667763e-07 -1.2938433e-06 -1.5560865e-06 -0.0065735453 0 11808300 -0.0065735504 -0.0065735504 -7.2048694e-07 6.562396e-07 -1.2770152e-06 -1.5406852e-06 -0.0065735504 0 11808400 -0.0065735555 -0.0065735555 -7.1340703e-07 6.4600428e-07 -1.2605346e-06 -1.5256907e-06 -0.0065735555 0 11808500 -0.0065735606 -0.0065735606 -7.0650382e-07 6.3596813e-07 -1.2443933e-06 -1.5110863e-06 -0.0065735606 0 11808600 -0.0065735656 -0.0065735656 -6.9977049e-07 6.261276e-07 -1.2285828e-06 -1.4968563e-06 -0.0065735656 0 11808700 -0.0065735706 -0.0065735706 -6.9320056e-07 6.1647918e-07 -1.2130954e-06 -1.4829855e-06 -0.0065735706 0 11808800 -0.0065735755 -0.0065735755 -6.867878e-07 6.070194e-07 -1.1979232e-06 -1.4694595e-06 -0.0065735755 0 11808900 -0.0065735804 -0.0065735804 -6.805263e-07 5.9774477e-07 -1.1830588e-06 -1.4562649e-06 -0.0065735804 0 11809000 -0.0065735852 -0.0065735852 -6.744104e-07 5.8865191e-07 -1.1684947e-06 -1.4433884e-06 -0.0065735852 0 11809100 -0.00657359 -0.00657359 -6.6843469e-07 5.7973742e-07 -1.1542238e-06 -1.4308177e-06 -0.00657359 0 11809200 -0.0065735947 -0.0065735947 -6.6259403e-07 5.7099795e-07 -1.1402392e-06 -1.4185408e-06 -0.0065735947 0 11809300 -0.0065735995 -0.0065735995 -6.5688348e-07 5.6243018e-07 -1.126534e-06 -1.4065467e-06 -0.0065735995 0 11809400 -0.0065736041 -0.0065736041 -6.5129832e-07 5.5403086e-07 -1.1131015e-06 -1.3948243e-06 -0.0065736041 0 11809500 -0.0065736088 -0.0065736088 -6.4583409e-07 5.4579673e-07 -1.0999355e-06 -1.3833635e-06 -0.0065736088 0 11809600 -0.0065736134 -0.0065736134 -6.4048645e-07 5.3772463e-07 -1.0870295e-06 -1.3721545e-06 -0.0065736134 0 11809700 -0.0065736179 -0.0065736179 -6.3525131e-07 5.2981139e-07 -1.0743775e-06 -1.3611878e-06 -0.0065736179 0 11809800 -0.0065736225 -0.0065736225 -6.3012472e-07 5.2205391e-07 -1.0619735e-06 -1.3504546e-06 -0.0065736225 0 11809900 -0.006573627 -0.006573627 -6.2510294e-07 5.1444914e-07 -1.0498116e-06 -1.3399463e-06 -0.006573627 0 11810000 -0.0065736314 -0.0065736314 -6.2018236e-07 5.0699404e-07 -1.0378863e-06 -1.3296548e-06 -0.0065736314 0 11810100 -0.0065736358 -0.0065736358 -6.1535954e-07 4.9968565e-07 -1.026192e-06 -1.3195723e-06 -0.0065736358 0 11810200 -0.0065736402 -0.0065736402 -6.1063118e-07 4.9252105e-07 -1.0147232e-06 -1.3096914e-06 -0.0065736402 0 11810300 -0.0065736446 -0.0065736446 -6.0599412e-07 4.8549736e-07 -1.0034748e-06 -1.3000049e-06 -0.0065736446 0 11810400 -0.0065736489 -0.0065736489 -6.0144536e-07 4.7861171e-07 -9.9244166e-07 -1.2905062e-06 -0.0065736489 0 11810500 -0.0065736532 -0.0065736532 -5.96982e-07 4.7186136e-07 -9.8161877e-07 -1.2811886e-06 -0.0065736532 0 11810600 -0.0065736575 -0.0065736575 -5.9260126e-07 4.6524352e-07 -9.7100128e-07 -1.272046e-06 -0.0065736575 0 11810700 -0.0065736617 -0.0065736617 -5.8830047e-07 4.5875552e-07 -9.6058445e-07 -1.2630725e-06 -0.0065736617 0 11810800 -0.006573666 -0.006573666 -5.8407713e-07 4.5239469e-07 -9.5036369e-07 -1.2542624e-06 -0.006573666 0 11810900 -0.0065736701 -0.0065736701 -5.7992875e-07 4.4615844e-07 -9.4033445e-07 -1.2456102e-06 -0.0065736701 0 11811000 -0.0065736743 -0.0065736743 -5.7585302e-07 4.4004419e-07 -9.3049237e-07 -1.2371109e-06 -0.0065736743 0 11811100 -0.0065736784 -0.0065736784 -5.7184768e-07 4.3404943e-07 -9.2083315e-07 -1.2287593e-06 -0.0065736784 0 11811200 -0.0065736825 -0.0065736825 -5.6791058e-07 4.281717e-07 -9.1135264e-07 -1.2205508e-06 -0.0065736825 0 11811300 -0.0065736866 -0.0065736866 -5.6403965e-07 4.2240856e-07 -9.0204675e-07 -1.2124808e-06 -0.0065736866 0 11811400 -0.0065736906 -0.0065736906 -5.6023293e-07 4.1675762e-07 -8.9291153e-07 -1.2045449e-06 -0.0065736906 0 11811500 -0.0065736947 -0.0065736947 -5.5648847e-07 4.1121657e-07 -8.8394308e-07 -1.1967389e-06 -0.0065736947 0 11811600 -0.0065736986 -0.0065736986 -5.5280448e-07 4.0578309e-07 -8.7513766e-07 -1.1890589e-06 -0.0065736986 0 11811700 -0.0065737026 -0.0065737026 -5.4917919e-07 4.0045494e-07 -8.6649156e-07 -1.1815009e-06 -0.0065737026 0 11811800 -0.0065737066 -0.0065737066 -5.4561091e-07 3.952299e-07 -8.5800121e-07 -1.1740614e-06 -0.0065737066 0 11811900 -0.0065737105 -0.0065737105 -5.4209801e-07 3.9010583e-07 -8.4966309e-07 -1.1667368e-06 -0.0065737105 0 11812000 -0.0065737144 -0.0065737144 -5.3863894e-07 3.8508058e-07 -8.414738e-07 -1.1595236e-06 -0.0065737144 0 11812100 -0.0065737183 -0.0065737183 -5.3523219e-07 3.8015208e-07 -8.3343e-07 -1.1524187e-06 -0.0065737183 0 11812200 -0.0065737221 -0.0065737221 -5.3187633e-07 3.7531828e-07 -8.2552845e-07 -1.1454188e-06 -0.0065737221 0 11812300 -0.0065737259 -0.0065737259 -5.2856997e-07 3.705772e-07 -8.1776597e-07 -1.1385211e-06 -0.0065737259 0 11812400 -0.0065737297 -0.0065737297 -5.2531176e-07 3.6592685e-07 -8.1013946e-07 -1.1317227e-06 -0.0065737297 0 11812500 -0.0065737335 -0.0065737335 -5.2210042e-07 3.6136533e-07 -8.0264592e-07 -1.1250207e-06 -0.0065737335 0 11812600 -0.0065737373 -0.0065737373 -5.1893472e-07 3.5689074e-07 -7.952824e-07 -1.1184125e-06 -0.0065737373 0 11812700 -0.006573741 -0.006573741 -5.1581346e-07 3.5250125e-07 -7.8804603e-07 -1.1118956e-06 -0.006573741 0 11812800 -0.0065737447 -0.0065737447 -5.1273548e-07 3.4819505e-07 -7.8093399e-07 -1.1054675e-06 -0.0065737447 0 11812900 -0.0065737484 -0.0065737484 -5.0969969e-07 3.4397038e-07 -7.7394359e-07 -1.0991259e-06 -0.0065737484 0 11813000 -0.0065737521 -0.0065737521 -5.0670501e-07 3.3982548e-07 -7.6707212e-07 -1.0928684e-06 -0.0065737521 0 11813100 -0.0065737558 -0.0065737558 -5.0375042e-07 3.3575867e-07 -7.6031699e-07 -1.0866929e-06 -0.0065737558 0 11813200 -0.0065737594 -0.0065737594 -5.0083491e-07 3.3176829e-07 -7.5367566e-07 -1.0805974e-06 -0.0065737594 0 11813300 -0.006573763 -0.006573763 -4.9795754e-07 3.278527e-07 -7.4714567e-07 -1.0745797e-06 -0.006573763 0 11813400 -0.0065737666 -0.0065737666 -4.9511739e-07 3.2401032e-07 -7.4072459e-07 -1.0686379e-06 -0.0065737666 0 11813500 -0.0065737702 -0.0065737702 -4.9231354e-07 3.2023959e-07 -7.3441004e-07 -1.0627702e-06 -0.0065737702 0 11813600 -0.0065737737 -0.0065737737 -4.8954515e-07 3.1653896e-07 -7.2819975e-07 -1.0569747e-06 -0.0065737737 0 11813700 -0.0065737773 -0.0065737773 -4.8681139e-07 3.1290697e-07 -7.2209146e-07 -1.0512497e-06 -0.0065737773 0 11813800 -0.0065737808 -0.0065737808 -4.8411144e-07 3.0934213e-07 -7.1608297e-07 -1.0455935e-06 -0.0065737808 0 11813900 -0.0065737843 -0.0065737843 -4.8144453e-07 3.0584303e-07 -7.1017213e-07 -1.0400045e-06 -0.0065737843 0 11814000 -0.0065737878 -0.0065737878 -4.7880991e-07 3.0240826e-07 -7.0435687e-07 -1.0344811e-06 -0.0065737878 0 11814100 -0.0065737912 -0.0065737912 -4.7620687e-07 2.9903643e-07 -6.9863516e-07 -1.0290219e-06 -0.0065737912 0 11814200 -0.0065737947 -0.0065737947 -4.7363468e-07 2.9572623e-07 -6.9300498e-07 -1.0236253e-06 -0.0065737947 0 11814300 -0.0065737981 -0.0065737981 -4.7109267e-07 2.9247635e-07 -6.874644e-07 -1.01829e-06 -0.0065737981 0 11814400 -0.0065738015 -0.0065738015 -4.6858019e-07 2.8928547e-07 -6.8201152e-07 -1.0130145e-06 -0.0065738015 0 11814500 -0.0065738049 -0.0065738049 -4.660966e-07 2.8615237e-07 -6.766445e-07 -1.0077977e-06 -0.0065738049 0 11814596 -0.0065738081 -0.0065738081 -4.6373896e-07 2.8319781e-07 -6.7157125e-07 -1.0028434e-06 -0.0065738081 0 Loop time of 43.911 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657330492361 -0.00657380809041 -0.00657380812407 Force two-norm initial, final = 2.78114e-05 5.8017e-06 Force max component initial, final = 2.10233e-05 1.1716e-06 Final line search alpha, max atom move = 1 1.1716e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1432 | 1.1432 | 1.1432 | 0.0 | 2.60 Output | 0.0035286 | 0.0035286 | 0.0035286 | 0.0 | 0.01 Modify | 0.067977 | 0.067977 | 0.067977 | 0.0 | 0.15 Other | | 3.152 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11814596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11814596 -0.0065745888 -0.0065745888 -0.0010405811 -0.0050273139 0.0050343169 -0.0031287462 -0.0065745888 0 11814600 -0.0065745903 -0.0065745903 -0.0005851282 -0.0037892346 0.0041585119 -0.0021246618 -0.0065745903 0 11814700 -0.0065745968 -0.0065745968 -5.7481469e-07 -1.0757409e-05 1.1101681e-05 -2.0687161e-06 -0.0065745968 0 11814800 -0.0065746011 -0.0065746011 -5.7526647e-07 -9.1373977e-08 -3.0502322e-07 -1.3294022e-06 -0.0065746011 0 11814900 -0.0065746054 -0.0065746054 -5.6959888e-07 -6.0940404e-08 -3.3209534e-07 -1.3157609e-06 -0.0065746054 0 11815000 -0.0065746097 -0.0065746097 -5.6408359e-07 -6.1140982e-08 -3.2836522e-07 -1.3027446e-06 -0.0065746097 0 11815100 -0.0065746139 -0.0065746139 -5.5873155e-07 -6.1431575e-08 -3.246434e-07 -1.2901197e-06 -0.0065746139 0 11815200 -0.0065746181 -0.0065746181 -5.5353532e-07 -6.1725234e-08 -3.2101234e-07 -1.2778684e-06 -0.0065746181 0 11815300 -0.0065746222 -0.0065746222 -5.4848788e-07 -6.2020689e-08 -3.1746914e-07 -1.2659738e-06 -0.0065746222 0 11815400 -0.0065746263 -0.0065746263 -5.4358253e-07 -6.2317024e-08 -3.1401088e-07 -1.2544197e-06 -0.0065746263 0 11815500 -0.0065746304 -0.0065746304 -5.3881293e-07 -6.2613369e-08 -3.1063469e-07 -1.2431907e-06 -0.0065746304 0 11815600 -0.0065746344 -0.0065746344 -5.3417306e-07 -6.2908941e-08 -3.0733785e-07 -1.2322724e-06 -0.0065746344 0 11815700 -0.0065746384 -0.0065746384 -5.2965722e-07 -6.3203033e-08 -3.0411774e-07 -1.2216509e-06 -0.0065746384 0 11815800 -0.0065746424 -0.0065746424 -5.2525998e-07 -6.3494965e-08 -3.0097184e-07 -1.2113131e-06 -0.0065746424 0 11815900 -0.0065746463 -0.0065746463 -5.2097621e-07 -6.3784146e-08 -2.9789774e-07 -1.2012467e-06 -0.0065746463 0 11816000 -0.0065746502 -0.0065746502 -5.1680103e-07 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11820500 -0.006574802 -0.006574802 -3.9413592e-07 -7.0537959e-08 -2.0663022e-07 -9.0523959e-07 -0.006574802 0 11820600 -0.0065748049 -0.0065748049 -3.9224964e-07 -7.0540395e-08 -2.0534486e-07 -9.0086366e-07 -0.0065748049 0 11820700 -0.0065748079 -0.0065748079 -3.9038485e-07 -7.0538032e-08 -2.040784e-07 -8.9653812e-07 -0.0065748079 0 11820800 -0.0065748108 -0.0065748108 -3.8854102e-07 -7.0530943e-08 -2.028304e-07 -8.9226172e-07 -0.0065748108 0 11820900 -0.0065748138 -0.0065748138 -3.8671764e-07 -7.0519253e-08 -2.0160042e-07 -8.8803325e-07 -0.0065748138 0 11821000 -0.0065748167 -0.0065748167 -3.849142e-07 -7.050304e-08 -2.0038803e-07 -8.8385152e-07 -0.0065748167 0 11821100 -0.0065748196 -0.0065748196 -3.8313025e-07 -7.0482438e-08 -1.9919287e-07 -8.7971545e-07 -0.0065748196 0 11821200 -0.0065748225 -0.0065748225 -3.8136533e-07 -7.0457532e-08 -1.9801453e-07 -8.7562394e-07 -0.0065748225 0 11821300 -0.0065748253 -0.0065748253 -3.7961901e-07 -7.042843e-08 -1.9685262e-07 -8.7157596e-07 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-8.3695008e-07 -0.0065748506 0 11822300 -0.0065748534 -0.0065748534 -3.6309284e-07 -6.9928543e-08 -1.8606186e-07 -8.3328813e-07 -0.0065748534 0 11822400 -0.0065748561 -0.0065748561 -3.6152631e-07 -6.9859744e-08 -1.8505866e-07 -8.2966051e-07 -0.0065748561 0 11822500 -0.0065748589 -0.0065748589 -3.5997418e-07 -6.978788e-08 -1.8406812e-07 -8.2606655e-07 -0.0065748589 0 11822600 -0.0065748616 -0.0065748616 -3.584362e-07 -6.9713065e-08 -1.8308996e-07 -8.2250558e-07 -0.0065748616 0 11822700 -0.0065748643 -0.0065748643 -3.5691208e-07 -6.963534e-08 -1.8212392e-07 -8.1897698e-07 -0.0065748643 0 11822800 -0.006574867 -0.006574867 -3.5540157e-07 -6.9554813e-08 -1.8116976e-07 -8.1548015e-07 -0.006574867 0 11822900 -0.0065748697 -0.0065748697 -3.5390443e-07 -6.9471562e-08 -1.8022724e-07 -8.1201449e-07 -0.0065748697 0 11823000 -0.0065748723 -0.0065748723 -3.524204e-07 -6.9385662e-08 -1.7929611e-07 -8.0857943e-07 -0.0065748723 0 11823100 -0.006574875 -0.006574875 -3.5094925e-07 -6.9297187e-08 -1.7837615e-07 -8.0517441e-07 -0.006574875 0 11823200 -0.0065748776 -0.0065748776 -3.4949075e-07 -6.9206224e-08 -1.7746713e-07 -8.0179891e-07 -0.0065748776 0 11823300 -0.0065748803 -0.0065748803 -3.4804469e-07 -6.9112845e-08 -1.7656885e-07 -7.9845237e-07 -0.0065748803 0 11823400 -0.0065748829 -0.0065748829 -3.4661083e-07 -6.9017108e-08 -1.7568107e-07 -7.9513432e-07 -0.0065748829 0 11823500 -0.0065748855 -0.0065748855 -3.4518899e-07 -6.8919104e-08 -1.748036e-07 -7.9184427e-07 -0.0065748855 0 11823600 -0.0065748881 -0.0065748881 -3.4377895e-07 -6.8818899e-08 -1.7393624e-07 -7.8858172e-07 -0.0065748881 0 11823700 -0.0065748907 -0.0065748907 -3.4238053e-07 -6.8716553e-08 -1.7307879e-07 -7.8534624e-07 -0.0065748907 0 11823800 -0.0065748933 -0.0065748933 -3.4099352e-07 -6.8612149e-08 -1.7223104e-07 -7.8213736e-07 -0.0065748933 0 11823900 -0.0065748959 -0.0065748959 -3.3961773e-07 -6.8505735e-08 -1.7139283e-07 -7.7895464e-07 -0.0065748959 0 11824000 -0.0065748984 -0.0065748984 -3.3825301e-07 -6.8397387e-08 -1.7056397e-07 -7.7579767e-07 -0.0065748984 0 11824100 -0.006574901 -0.006574901 -3.3689916e-07 -6.8287163e-08 -1.6974428e-07 -7.7266605e-07 -0.006574901 0 11824200 -0.0065749035 -0.0065749035 -3.3555602e-07 -6.8175131e-08 -1.6893358e-07 -7.6955935e-07 -0.0065749035 0 11824300 -0.0065749061 -0.0065749061 -3.3422342e-07 -6.8061334e-08 -1.6813171e-07 -7.6647721e-07 -0.0065749061 0 11824400 -0.0065749086 -0.0065749086 -3.329012e-07 -6.7945866e-08 -1.6733851e-07 -7.6341923e-07 -0.0065749086 0 11824500 -0.0065749111 -0.0065749111 -3.315892e-07 -6.7828747e-08 -1.665538e-07 -7.6038505e-07 -0.0065749111 0 11824596 -0.0065749135 -0.0065749135 -3.3033916e-07 -6.7714831e-08 -1.6580834e-07 -7.574943e-07 -0.0065749135 0 Loop time of 43.855 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657458875625 -0.00657491349839 -0.00657491352339 Force two-norm initial, final = 2.15519e-05 5.00037e-06 Force max component initial, final = 1.32815e-05 9.58879e-07 Final line search alpha, max atom move = 1 9.58879e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.507 | 39.507 | 39.507 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1107 | 1.1107 | 1.1107 | 0.0 | 2.53 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.027131 | 0.027131 | 0.027131 | 0.0 | 0.06 Other | | 3.186 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11824596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11824596 -0.0065745491 -0.0065745491 0.00048640909 -0.0055464133 0.0055615242 0.0014441164 -0.0065745491 0 11824600 -0.0065745506 -0.0065745506 0.00027091635 -0.0044710845 0.0043075795 0.00097625403 -0.0065745506 0 11824700 -0.0065745554 -0.0065745554 -3.0623281e-07 -1.2680178e-05 1.2229559e-05 -4.6808024e-07 -0.0065745554 0 11824800 -0.0065745577 -0.0065745577 -3.1051692e-07 -2.2459002e-07 5.6200932e-10 -7.0752274e-07 -0.0065745577 0 11824900 -0.0065745601 -0.0065745601 -3.0926183e-07 -1.9189719e-07 -3.1765476e-08 -7.0412281e-07 -0.0065745601 0 11825000 -0.0065745624 -0.0065745624 -3.0801044e-07 -1.9380549e-07 -2.9224269e-08 -7.0100156e-07 -0.0065745624 0 11825100 -0.0065745647 -0.0065745647 -3.0677742e-07 -1.9573059e-07 -2.6669224e-08 -6.9793244e-07 -0.0065745647 0 11825200 -0.006574567 -0.006574567 -3.0556195e-07 -1.9757726e-07 -2.4196473e-08 -6.9491213e-07 -0.006574567 0 11825300 -0.0065745693 -0.0065745693 -3.0436326e-07 -1.9934761e-07 -2.1803675e-08 -6.9193851e-07 -0.0065745693 0 11825400 -0.0065745716 -0.0065745716 -3.031806e-07 -2.0104392e-07 -1.9488302e-08 -6.8900957e-07 -0.0065745716 0 11825500 -0.0065745739 -0.0065745739 -3.0201326e-07 -2.0266842e-07 -1.7247899e-08 -6.8612346e-07 -0.0065745739 0 11825600 -0.0065745762 -0.0065745762 -3.0086059e-07 -2.0422327e-07 -1.5080112e-08 -6.832784e-07 -0.0065745762 0 11825700 -0.0065745784 -0.0065745784 -2.9972197e-07 -2.0571059e-07 -1.298263e-08 -6.8047269e-07 -0.0065745784 0 11825800 -0.0065745807 -0.0065745807 -2.9859682e-07 -2.0713243e-07 -1.0953264e-08 -6.7770478e-07 -0.0065745807 0 11825900 -0.0065745829 -0.0065745829 -2.9748459e-07 -2.0849077e-07 -8.9898476e-09 -6.7497316e-07 -0.0065745829 0 11826000 -0.0065745852 -0.0065745852 -2.9638475e-07 -2.0978753e-07 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7.4404183e-09 -6.493774e-07 -0.0065746049 0 11827000 -0.0065746071 -0.0065746071 -2.8597406e-07 -2.1975656e-07 8.8011821e-09 -6.4696681e-07 -0.0065746071 0 11827100 -0.0065746092 -0.0065746092 -2.8498395e-07 -2.204889e-07 1.011685e-08 -6.4457979e-07 -0.0065746092 0 11827200 -0.0065746114 -0.0065746114 -2.8400193e-07 -2.2117896e-07 1.1388823e-08 -6.4221565e-07 -0.0065746114 0 11827300 -0.0065746135 -0.0065746135 -2.8302776e-07 -2.2182808e-07 1.2618453e-08 -6.3987365e-07 -0.0065746135 0 11827400 -0.0065746156 -0.0065746156 -2.8206122e-07 -2.2243753e-07 1.3807044e-08 -6.3755318e-07 -0.0065746156 0 11827500 -0.0065746178 -0.0065746178 -2.8110208e-07 -2.2300857e-07 1.4955886e-08 -6.3525356e-07 -0.0065746178 0 11827600 -0.0065746199 -0.0065746199 -2.8015015e-07 -2.2354239e-07 1.6066176e-08 -6.3297424e-07 -0.0065746199 0 11827700 -0.006574622 -0.006574622 -2.7920523e-07 -2.2404018e-07 1.7139129e-08 -6.3071464e-07 -0.006574622 0 11827800 -0.0065746241 -0.0065746241 -2.7826715e-07 -2.2450309e-07 1.8175878e-08 -6.2847423e-07 -0.0065746241 0 11827900 -0.0065746262 -0.0065746262 -2.7733571e-07 -2.249322e-07 1.9177556e-08 -6.2625249e-07 -0.0065746262 0 11828000 -0.0065746282 -0.0065746282 -2.7641078e-07 -2.2532861e-07 2.0145229e-08 -6.2404895e-07 -0.0065746282 0 11828100 -0.0065746303 -0.0065746303 -2.7549218e-07 -2.2569335e-07 2.1079954e-08 -6.2186315e-07 -0.0065746303 0 11828200 -0.0065746324 -0.0065746324 -2.7457978e-07 -2.2602744e-07 2.1982741e-08 -6.1969464e-07 -0.0065746324 0 11828300 -0.0065746345 -0.0065746345 -2.7367343e-07 -2.2633185e-07 2.285457e-08 -6.1754301e-07 -0.0065746345 0 11828400 -0.0065746365 -0.0065746365 -2.7277299e-07 -2.2660755e-07 2.3696409e-08 -6.1540784e-07 -0.0065746365 0 11828500 -0.0065746386 -0.0065746386 -2.7187836e-07 -2.2685545e-07 2.4509152e-08 -6.1328878e-07 -0.0065746386 0 11828600 -0.0065746406 -0.0065746406 -2.709894e-07 -2.2707647e-07 2.5293718e-08 -6.1118546e-07 -0.0065746406 0 11828700 -0.0065746426 -0.0065746426 -2.7010601e-07 -2.2727146e-07 2.605096e-08 -6.0909753e-07 -0.0065746426 0 11828800 -0.0065746447 -0.0065746447 -2.6922807e-07 -2.2744127e-07 2.678172e-08 -6.0702465e-07 -0.0065746447 0 11828900 -0.0065746467 -0.0065746467 -2.6835548e-07 -2.2758673e-07 2.7486807e-08 -6.0496651e-07 -0.0065746467 0 11829000 -0.0065746487 -0.0065746487 -2.6748815e-07 -2.2770864e-07 2.8167007e-08 -6.0292282e-07 -0.0065746487 0 11829100 -0.0065746507 -0.0065746507 -2.6662598e-07 -2.2780776e-07 2.88231e-08 -6.0089327e-07 -0.0065746507 0 11829200 -0.0065746527 -0.0065746527 -2.6576888e-07 -2.2788484e-07 2.9455813e-08 -5.988776e-07 -0.0065746527 0 11829300 -0.0065746547 -0.0065746547 -2.6491677e-07 -2.2794062e-07 3.0065854e-08 -5.9687555e-07 -0.0065746547 0 11829400 -0.0065746567 -0.0065746567 -2.6406957e-07 -2.2797579e-07 3.0653934e-08 -5.9488684e-07 -0.0065746567 0 11829500 -0.0065746587 -0.0065746587 -2.632272e-07 -2.2799105e-07 3.1220716e-08 -5.9291126e-07 -0.0065746587 0 11829600 -0.0065746606 -0.0065746606 -2.6238958e-07 -2.2798705e-07 3.1766864e-08 -5.9094856e-07 -0.0065746606 0 11829700 -0.0065746626 -0.0065746626 -2.6155666e-07 -2.2796445e-07 3.2292995e-08 -5.8899851e-07 -0.0065746626 0 11829800 -0.0065746646 -0.0065746646 -2.6072835e-07 -2.2792388e-07 3.2799738e-08 -5.870609e-07 -0.0065746646 0 11829900 -0.0065746665 -0.0065746665 -2.599046e-07 -2.2786592e-07 3.3287685e-08 -5.8513556e-07 -0.0065746665 0 11830000 -0.0065746685 -0.0065746685 -2.5908534e-07 -2.2779118e-07 3.3757392e-08 -5.8322222e-07 -0.0065746685 0 11830100 -0.0065746704 -0.0065746704 -2.582705e-07 -2.2770021e-07 3.4209448e-08 -5.8132073e-07 -0.0065746704 0 11830200 -0.0065746724 -0.0065746724 -2.5746005e-07 -2.275936e-07 3.464438e-08 -5.7943092e-07 -0.0065746724 0 11830300 -0.0065746743 -0.0065746743 -2.5665391e-07 -2.2747185e-07 3.5062716e-08 -5.7755259e-07 -0.0065746743 0 11830400 -0.0065746762 -0.0065746762 -2.5585204e-07 -2.273355e-07 3.5464958e-08 -5.7568557e-07 -0.0065746762 0 11830500 -0.0065746781 -0.0065746781 -2.5505438e-07 -2.2718505e-07 3.5851607e-08 -5.7382971e-07 -0.0065746781 0 11830600 -0.00657468 -0.00657468 -2.542609e-07 -2.2702101e-07 3.6223134e-08 -5.7198483e-07 -0.00657468 0 11830700 -0.006574682 -0.006574682 -2.5347155e-07 -2.2684383e-07 3.6580014e-08 -5.7015081e-07 -0.006574682 0 11830800 -0.0065746839 -0.0065746839 -2.5268625e-07 -2.2665398e-07 3.6922691e-08 -5.6832747e-07 -0.0065746839 0 11830900 -0.0065746858 -0.0065746858 -2.5190499e-07 -2.2645189e-07 3.7251602e-08 -5.6651467e-07 -0.0065746858 0 11831000 -0.0065746876 -0.0065746876 -2.5112772e-07 -2.2623803e-07 3.7567166e-08 -5.6471228e-07 -0.0065746876 0 11831100 -0.0065746895 -0.0065746895 -2.5035438e-07 -2.2601278e-07 3.786981e-08 -5.6292018e-07 -0.0065746895 0 11831200 -0.0065746914 -0.0065746914 -2.4958497e-07 -2.257766e-07 3.8159907e-08 -5.6113823e-07 -0.0065746914 0 11831300 -0.0065746933 -0.0065746933 -2.4881942e-07 -2.2552983e-07 3.8437857e-08 -5.5936629e-07 -0.0065746933 0 11831400 -0.0065746951 -0.0065746951 -2.480577e-07 -2.2527289e-07 3.8704032e-08 -5.5760425e-07 -0.0065746951 0 11831500 -0.006574697 -0.006574697 -2.4729976e-07 -2.2500611e-07 3.8958799e-08 -5.5585198e-07 -0.006574697 0 11831600 -0.0065746989 -0.0065746989 -2.465456e-07 -2.247299e-07 3.9202503e-08 -5.5410939e-07 -0.0065746989 0 11831700 -0.0065747007 -0.0065747007 -2.4579516e-07 -2.244446e-07 3.9435478e-08 -5.5237635e-07 -0.0065747007 0 11831800 -0.0065747026 -0.0065747026 -2.450484e-07 -2.2415053e-07 3.9658079e-08 -5.5065275e-07 -0.0065747026 0 11831900 -0.0065747044 -0.0065747044 -2.4430529e-07 -2.2384802e-07 3.9870627e-08 -5.4893849e-07 -0.0065747044 0 11832000 -0.0065747062 -0.0065747062 -2.4356583e-07 -2.235374e-07 4.007339e-08 -5.4723347e-07 -0.0065747062 0 11832100 -0.0065747081 -0.0065747081 -2.4282995e-07 -2.2321897e-07 4.0266715e-08 -5.455376e-07 -0.0065747081 0 11832200 -0.0065747099 -0.0065747099 -2.4209764e-07 -2.2289304e-07 4.045087e-08 -5.4385076e-07 -0.0065747099 0 11832300 -0.0065747117 -0.0065747117 -2.4136886e-07 -2.2255989e-07 4.0626154e-08 -5.4217285e-07 -0.0065747117 0 11832400 -0.0065747135 -0.0065747135 -2.406436e-07 -2.2221981e-07 4.0792832e-08 -5.4050383e-07 -0.0065747135 0 11832500 -0.0065747153 -0.0065747153 -2.3992182e-07 -2.2187307e-07 4.0951174e-08 -5.3884356e-07 -0.0065747153 0 11832600 -0.0065747171 -0.0065747171 -2.3920348e-07 -2.2151993e-07 4.1101448e-08 -5.3719196e-07 -0.0065747171 0 11832700 -0.0065747189 -0.0065747189 -2.3848857e-07 -2.2116065e-07 4.12439e-08 -5.3554896e-07 -0.0065747189 0 11832800 -0.0065747207 -0.0065747207 -2.3777706e-07 -2.2079548e-07 4.1378767e-08 -5.3391446e-07 -0.0065747207 0 11832900 -0.0065747225 -0.0065747225 -2.3706891e-07 -2.2042464e-07 4.1506297e-08 -5.3228838e-07 -0.0065747225 0 11833000 -0.0065747242 -0.0065747242 -2.3636411e-07 -2.200484e-07 4.1626701e-08 -5.3067064e-07 -0.0065747242 0 11833100 -0.006574726 -0.006574726 -2.3566264e-07 -2.1966696e-07 4.1740229e-08 -5.2906119e-07 -0.006574726 0 11833200 -0.0065747278 -0.0065747278 -2.3496447e-07 -2.1928055e-07 4.1847065e-08 -5.2745993e-07 -0.0065747278 0 11833300 -0.0065747296 -0.0065747296 -2.3426957e-07 -2.1888938e-07 4.1947443e-08 -5.2586679e-07 -0.0065747296 0 11833400 -0.0065747313 -0.0065747313 -2.3357792e-07 -2.1849365e-07 4.2041557e-08 -5.2428167e-07 -0.0065747313 0 11833500 -0.0065747331 -0.0065747331 -2.328895e-07 -2.1809357e-07 4.2129603e-08 -5.2270453e-07 -0.0065747331 0 11833600 -0.0065747348 -0.0065747348 -2.3220428e-07 -2.1768931e-07 4.221178e-08 -5.2113529e-07 -0.0065747348 0 11833700 -0.0065747365 -0.0065747365 -2.3152224e-07 -2.1728109e-07 4.2288263e-08 -5.1957389e-07 -0.0065747365 0 11833800 -0.0065747383 -0.0065747383 -2.3084336e-07 -2.1686908e-07 4.2359232e-08 -5.1802024e-07 -0.0065747383 0 11833900 -0.00657474 -0.00657474 -2.3016762e-07 -2.1645344e-07 4.2424864e-08 -5.164743e-07 -0.00657474 0 11834000 -0.0065747417 -0.0065747417 -2.29495e-07 -2.1603435e-07 4.2485339e-08 -5.1493599e-07 -0.0065747417 0 11834100 -0.0065747435 -0.0065747435 -2.2882547e-07 -2.1561199e-07 4.2540814e-08 -5.1340524e-07 -0.0065747435 0 11834200 -0.0065747452 -0.0065747452 -2.2815902e-07 -2.1518649e-07 4.2591437e-08 -5.11882e-07 -0.0065747452 0 11834300 -0.0065747469 -0.0065747469 -2.2749562e-07 -2.1475804e-07 4.2637372e-08 -5.1036621e-07 -0.0065747469 0 11834400 -0.0065747486 -0.0065747486 -2.2683525e-07 -2.1432675e-07 4.2678778e-08 -5.0885778e-07 -0.0065747486 0 11834500 -0.0065747503 -0.0065747503 -2.261779e-07 -2.138928e-07 4.2715779e-08 -5.0735669e-07 -0.0065747503 0 11834596 -0.0065747519 -0.0065747519 -2.2554966e-07 -2.1347381e-07 4.2747306e-08 -5.0592249e-07 -0.0065747519 0 Loop time of 43.9977 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657454909445 -0.00657475191405 -0.006574751931 Force two-norm initial, final = 2.16211e-05 4.11636e-06 Force max component initial, final = 1.4671e-05 7.69013e-07 Final line search alpha, max atom move = 1 7.69013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.989 | 39.989 | 39.989 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0624 | 1.0624 | 1.0624 | 0.0 | 2.41 Output | 0.016822 | 0.016822 | 0.016822 | 0.0 | 0.04 Modify | 0.084299 | 0.084299 | 0.084299 | 0.0 | 0.19 Other | | 2.845 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11834596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11834596 -0.0065737251 -0.0065737251 0.0013366538 -0.0064761479 0.0056390401 0.0048470693 -0.0065737251 0 11834600 -0.0065737274 -0.0065737274 0.00074672921 -0.0053307465 0.0042410142 0.00332992 -0.0065737274 0 11834700 -0.0065737328 -0.0065737328 -2.3432554e-07 -1.302683e-05 1.2068765e-05 2.550882e-07 -0.0065737328 0 11834800 -0.0065737349 -0.0065737349 -2.3436977e-07 9.3580716e-07 -9.3987805e-07 -6.9903842e-07 -0.0065737349 0 11834900 -0.006573737 -0.006573737 -2.303106e-07 9.4097504e-07 -9.4816947e-07 -6.8373736e-07 -0.006573737 0 11835000 -0.006573739 -0.006573739 -2.2648083e-07 9.0879124e-07 -9.1858061e-07 -6.6965312e-07 -0.006573739 0 11835100 -0.006573741 -0.006573741 -2.2287559e-07 8.7743773e-07 -8.8980837e-07 -6.5625613e-07 -0.006573741 0 11835200 -0.0065737429 -0.0065737429 -2.1948074e-07 8.4699525e-07 -8.619326e-07 -6.4350489e-07 -0.0065737429 0 11835300 -0.0065737448 -0.0065737448 -2.1628303e-07 8.1743702e-07 -8.3492289e-07 -6.3136321e-07 -0.0065737448 0 11835400 -0.0065737467 -0.0065737467 -2.1327001e-07 7.8873672e-07 -8.0874968e-07 -6.1979707e-07 -0.0065737467 0 11835500 -0.0065737485 -0.0065737485 -2.1043003e-07 7.6086885e-07 -7.8338451e-07 -6.0877445e-07 -0.0065737485 0 11835600 -0.0065737504 -0.0065737504 -2.0775218e-07 7.3380868e-07 -7.5880004e-07 -5.9826519e-07 -0.0065737504 0 11835700 -0.0065737522 -0.0065737522 -2.0522624e-07 7.0753219e-07 -7.3496993e-07 -5.8824098e-07 -0.0065737522 0 11835800 -0.0065737539 -0.0065737539 -2.028426e-07 6.8201613e-07 -7.1186883e-07 -5.7867508e-07 -0.0065737539 0 11835900 -0.0065737557 -0.0065737557 -2.0059229e-07 6.5723792e-07 -6.8947236e-07 -5.6954243e-07 -0.0065737557 0 11836000 -0.0065737574 -0.0065737574 -1.9846689e-07 6.3317565e-07 -6.6775701e-07 -5.6081932e-07 -0.0065737574 0 11836100 -0.0065737591 -0.0065737591 -1.9645851e-07 6.0980812e-07 -6.4670016e-07 -5.5248349e-07 -0.0065737591 0 11836200 -0.0065737607 -0.0065737607 -1.9455976e-07 5.8711472e-07 -6.2628005e-07 -5.4451396e-07 -0.0065737607 0 11836300 -0.0065737624 -0.0065737624 -1.9276371e-07 5.6507549e-07 -6.0647565e-07 -5.3689098e-07 -0.0065737624 0 11836400 -0.006573764 -0.006573764 -1.9106387e-07 5.4367107e-07 -5.8726676e-07 -5.2959591e-07 -0.006573764 0 11836500 -0.0065737656 -0.0065737656 -1.8945414e-07 5.2288267e-07 -5.6863387e-07 -5.2261124e-07 -0.0065737656 0 11836600 -0.0065737672 -0.0065737672 -1.8792884e-07 5.0269209e-07 -5.5055819e-07 -5.1592041e-07 -0.0065737672 0 11836700 -0.0065737688 -0.0065737688 -1.864826e-07 4.8308166e-07 -5.3302162e-07 -5.0950784e-07 -0.0065737688 0 11836800 -0.0065737704 -0.0065737704 -1.8511044e-07 4.6403423e-07 -5.1600669e-07 -5.0335887e-07 -0.0065737704 0 11836900 -0.0065737719 -0.0065737719 -1.8380764e-07 4.4553323e-07 -4.9949654e-07 -4.9745961e-07 -0.0065737719 0 11837000 -0.0065737735 -0.0065737735 -1.8256982e-07 4.2756251e-07 -4.8347495e-07 -4.9179703e-07 -0.0065737735 0 11837100 -0.006573775 -0.006573775 -1.8139286e-07 4.1010647e-07 -4.6792624e-07 -4.8635882e-07 -0.006573775 0 11837200 -0.0065737765 -0.0065737765 -1.8027289e-07 3.9314994e-07 -4.5283527e-07 -4.8113333e-07 -0.0065737765 0 11837300 -0.006573778 -0.006573778 -1.7920628e-07 3.7667824e-07 -4.3818747e-07 -4.7610962e-07 -0.006573778 0 11837400 -0.0065737795 -0.0065737795 -1.7818966e-07 3.6067712e-07 -4.2396876e-07 -4.7127735e-07 -0.0065737795 0 11837500 -0.0065737809 -0.0065737809 -1.7721984e-07 3.4513275e-07 -4.1016554e-07 -4.6662674e-07 -0.0065737809 0 11837600 -0.0065737824 -0.0065737824 -1.7629385e-07 3.3003173e-07 -3.9676469e-07 -4.6214859e-07 -0.0065737824 0 11837700 -0.0065737838 -0.0065737838 -1.7540888e-07 3.1536107e-07 -3.8375354e-07 -4.5783418e-07 -0.0065737838 0 11837800 -0.0065737853 -0.0065737853 -1.7456235e-07 3.0110814e-07 -3.7111987e-07 -4.5367531e-07 -0.0065737853 0 11837900 -0.0065737867 -0.0065737867 -1.7375178e-07 2.8726073e-07 -3.5885184e-07 -4.4966421e-07 -0.0065737867 0 11838000 -0.0065737881 -0.0065737881 -1.7297487e-07 2.7380698e-07 -3.4693805e-07 -4.4579354e-07 -0.0065737881 0 11838100 -0.0065737895 -0.0065737895 -1.7222949e-07 2.6073539e-07 -3.3536748e-07 -4.4205639e-07 -0.0065737895 0 11838200 -0.0065737909 -0.0065737909 -1.7151363e-07 2.4803479e-07 -3.2412948e-07 -4.3844619e-07 -0.0065737909 0 11838300 -0.0065737923 -0.0065737923 -1.7082537e-07 2.3569439e-07 -3.1321375e-07 -4.3495676e-07 -0.0065737923 0 11838400 -0.0065737937 -0.0065737937 -1.7016297e-07 2.2370368e-07 -3.0261034e-07 -4.3158224e-07 -0.0065737937 0 11838500 -0.006573795 -0.006573795 -1.6952477e-07 2.1205246e-07 -2.9230965e-07 -4.2831711e-07 -0.006573795 0 11838600 -0.0065737964 -0.0065737964 -1.6890921e-07 2.0073089e-07 -2.8230238e-07 -4.2515613e-07 -0.0065737964 0 11838700 -0.0065737977 -0.0065737977 -1.6831483e-07 1.8972939e-07 -2.7257956e-07 -4.2209434e-07 -0.0065737977 0 11838800 -0.0065737991 -0.0065737991 -1.6774028e-07 1.7903868e-07 -2.6313248e-07 -4.1912705e-07 -0.0065737991 0 11838900 -0.0065738004 -0.0065738004 -1.6718429e-07 1.6864973e-07 -2.5395276e-07 -4.1624984e-07 -0.0065738004 0 11839000 -0.0065738018 -0.0065738018 -1.6664565e-07 1.5855381e-07 -2.4503227e-07 -4.1345849e-07 -0.0065738018 0 11839100 -0.0065738031 -0.0065738031 -1.6612326e-07 1.4874244e-07 -2.3636317e-07 -4.1074904e-07 -0.0065738031 0 11839200 -0.0065738044 -0.0065738044 -1.6561605e-07 1.3920741e-07 -2.2793785e-07 -4.0811772e-07 -0.0065738044 0 11839300 -0.0065738057 -0.0065738057 -1.6512307e-07 1.2994073e-07 -2.1974896e-07 -4.0556097e-07 -0.0065738057 0 11839400 -0.006573807 -0.006573807 -1.6464336e-07 1.2093467e-07 -2.1178939e-07 -4.0307537e-07 -0.006573807 0 11839500 -0.0065738083 -0.0065738083 -1.641761e-07 1.1218173e-07 -2.0405228e-07 -4.0065777e-07 -0.0065738083 0 11839600 -0.0065738096 -0.0065738096 -1.6372047e-07 1.0367463e-07 -1.9653094e-07 -3.9830509e-07 -0.0065738096 0 11839700 -0.0065738109 -0.0065738109 -1.6327572e-07 9.5406276e-08 -1.8921896e-07 -3.9601448e-07 -0.0065738109 0 11839800 -0.0065738122 -0.0065738122 -1.6284114e-07 8.7369851e-08 -1.8211008e-07 -3.9378319e-07 -0.0065738122 0 11839900 -0.0065738135 -0.0065738135 -1.6241607e-07 7.9558693e-08 -1.7519827e-07 -3.9160862e-07 -0.0065738135 0 11840000 -0.0065738147 -0.0065738147 -1.619999e-07 7.1966347e-08 -1.6847771e-07 -3.8948833e-07 -0.0065738147 0 11840100 -0.006573816 -0.006573816 -1.6159205e-07 6.4586551e-08 -1.6194273e-07 -3.8741997e-07 -0.006573816 0 11840200 -0.0065738173 -0.0065738173 -1.6119198e-07 5.7413254e-08 -1.5558785e-07 -3.8540135e-07 -0.0065738173 0 11840300 -0.0065738185 -0.0065738185 -1.6079918e-07 5.0440543e-08 -1.4940776e-07 -3.8343032e-07 -0.0065738185 0 11840400 -0.0065738198 -0.0065738198 -1.6041319e-07 4.3662708e-08 -1.4339735e-07 -3.8150493e-07 -0.0065738198 0 11840500 -0.006573821 -0.006573821 -1.6003356e-07 3.7074201e-08 -1.3755164e-07 -3.7962324e-07 -0.006573821 0 11840600 -0.0065738223 -0.0065738223 -1.5965987e-07 3.0669647e-08 -1.318658e-07 -3.7778347e-07 -0.0065738223 0 11840700 -0.0065738235 -0.0065738235 -1.5929175e-07 2.4443813e-08 -1.2633518e-07 -3.7598389e-07 -0.0065738235 0 11840800 -0.0065738247 -0.0065738247 -1.5892883e-07 1.8391635e-08 -1.2095526e-07 -3.7422288e-07 -0.0065738247 0 11840900 -0.006573826 -0.006573826 -1.5857078e-07 1.25082e-08 -1.1572166e-07 -3.7249887e-07 -0.006573826 0 11841000 -0.0065738272 -0.0065738272 -1.5821728e-07 6.7887197e-09 -1.1063016e-07 -3.708104e-07 -0.0065738272 0 11841100 -0.0065738284 -0.0065738284 -1.5786804e-07 1.2285834e-09 -1.0567662e-07 -3.6915608e-07 -0.0065738284 0 11841200 -0.0065738296 -0.0065738296 -1.5752277e-07 -4.1767272e-09 -1.0085707e-07 -3.6753452e-07 -0.0065738296 0 11841300 -0.0065738308 -0.0065738308 -1.5718123e-07 -9.431552e-09 -9.6167657e-08 -3.6594448e-07 -0.0065738308 0 11841400 -0.006573832 -0.006573832 -1.5684319e-07 -1.4540143e-08 -9.1604649e-08 -3.6438477e-07 -0.006573832 0 11841500 -0.0065738332 -0.0065738332 -1.565084e-07 -1.9506596e-08 -8.7164405e-08 -3.6285419e-07 -0.0065738332 0 11841600 -0.0065738344 -0.0065738344 -1.5617667e-07 -2.4334915e-08 -8.2843431e-08 -3.6135166e-07 -0.0065738344 0 11841700 -0.0065738356 -0.0065738356 -1.558478e-07 -2.9028961e-08 -7.8638313e-08 -3.5987613e-07 -0.0065738356 0 11841800 -0.0065738368 -0.0065738368 -1.5552162e-07 -3.35925e-08 -7.4545758e-08 -3.584266e-07 -0.0065738368 0 11841900 -0.006573838 -0.006573838 -1.5519794e-07 -3.8029175e-08 -7.0562552e-08 -3.5700211e-07 -0.006573838 0 11842000 -0.0065738392 -0.0065738392 -1.5487662e-07 -4.2342508e-08 -6.6685607e-08 -3.5560175e-07 -0.0065738392 0 11842100 -0.0065738404 -0.0065738404 -1.5455751e-07 -4.6535971e-08 -6.2911919e-08 -3.5422465e-07 -0.0065738404 0 11842200 -0.0065738416 -0.0065738416 -1.5424048e-07 -5.0612888e-08 -5.9238558e-08 -3.5287e-07 -0.0065738416 0 11842300 -0.0065738427 -0.0065738427 -1.5392539e-07 -5.4576491e-08 -5.5662706e-08 -3.5153697e-07 -0.0065738427 0 11842400 -0.0065738439 -0.0065738439 -1.5361213e-07 -5.8429929e-08 -5.2181615e-08 -3.5022483e-07 -0.0065738439 0 11842500 -0.0065738451 -0.0065738451 -1.5330059e-07 -6.2176266e-08 -4.879263e-08 -3.4893286e-07 -0.0065738451 0 11842600 -0.0065738462 -0.0065738462 -1.5299066e-07 -6.5818456e-08 -4.5493164e-08 -3.4766036e-07 -0.0065738462 0 11842700 -0.0065738474 -0.0065738474 -1.5268226e-07 -6.9359382e-08 -4.2280728e-08 -3.4640668e-07 -0.0065738474 0 11842800 -0.0065738486 -0.0065738486 -1.5237529e-07 -7.2801829e-08 -3.9152884e-08 -3.4517117e-07 -0.0065738486 0 11842900 -0.0065738497 -0.0065738497 -1.5206969e-07 -7.614853e-08 -3.6107282e-08 -3.4395325e-07 -0.0065738497 0 11843000 -0.0065738509 -0.0065738509 -1.5176535e-07 -7.9402107e-08 -3.3141636e-08 -3.4275232e-07 -0.0065738509 0 11843100 -0.006573852 -0.006573852 -1.5146223e-07 -8.2565128e-08 -3.0253734e-08 -3.4156784e-07 -0.006573852 0 11843200 -0.0065738532 -0.0065738532 -1.5116025e-07 -8.5640065e-08 -2.744141e-08 -3.4039927e-07 -0.0065738532 0 11843300 -0.0065738543 -0.0065738543 -1.5085936e-07 -8.8629349e-08 -2.47026e-08 -3.3924612e-07 -0.0065738543 0 11843400 -0.0065738554 -0.0065738554 -1.5055949e-07 -9.1535305e-08 -2.2035261e-08 -3.381079e-07 -0.0065738554 0 11843500 -0.0065738566 -0.0065738566 -1.502606e-07 -9.4360221e-08 -1.9437434e-08 -3.3698414e-07 -0.0065738566 0 11843600 -0.0065738577 -0.0065738577 -1.4996265e-07 -9.7106311e-08 -1.6907227e-08 -3.358744e-07 -0.0065738577 0 11843700 -0.0065738588 -0.0065738588 -1.4966557e-07 -9.9775708e-08 -1.4442754e-08 -3.3477825e-07 -0.0065738588 0 11843800 -0.00657386 -0.00657386 -1.4936935e-07 -1.0237051e-07 -1.204226e-08 -3.3369528e-07 -0.00657386 0 11843900 -0.0065738611 -0.0065738611 -1.4907394e-07 -1.0489275e-07 -9.7039728e-09 -3.326251e-07 -0.0065738611 0 11844000 -0.0065738622 -0.0065738622 -1.487793e-07 -1.0734438e-07 -7.4262044e-09 -3.3156731e-07 -0.0065738622 0 11844100 -0.0065738633 -0.0065738633 -1.4848541e-07 -1.0972732e-07 -5.2073164e-09 -3.305216e-07 -0.0065738633 0 11844200 -0.0065738644 -0.0065738644 -1.4819224e-07 -1.1204343e-07 -3.0457123e-09 -3.2948758e-07 -0.0065738644 0 11844300 -0.0065738655 -0.0065738655 -1.4789976e-07 -1.1429451e-07 -9.3984316e-10 -3.2846494e-07 -0.0065738655 0 11844400 -0.0065738667 -0.0065738667 -1.4760794e-07 -1.164823e-07 1.111802e-09 -3.2745333e-07 -0.0065738667 0 11844500 -0.0065738678 -0.0065738678 -1.4731678e-07 -1.1860853e-07 3.1106658e-09 -3.2645247e-07 -0.0065738678 0 11844596 -0.0065738688 -0.0065738688 -1.4703785e-07 -1.2059331e-07 4.9812522e-09 -3.2550148e-07 -0.0065738688 0 Loop time of 43.8639 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657372511443 -0.00657386880659 -0.00657386881761 Force two-norm initial, final = 2.64297e-05 3.31878e-06 Force max component initial, final = 1.70838e-05 6.20003e-07 Final line search alpha, max atom move = 1 6.20003e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.536 | 39.536 | 39.536 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1585 | 1.1585 | 1.1585 | 0.0 | 2.64 Output | 0.0034702 | 0.0034702 | 0.0034702 | 0.0 | 0.01 Modify | 0.092455 | 0.092455 | 0.092455 | 0.0 | 0.21 Other | | 3.074 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11844596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11844596 -0.0065725607 -0.0065725607 0.0016899168 -0.0061849762 0.0053084173 0.0059463094 -0.0065725607 0 11844600 -0.0065725631 -0.0065725631 0.00094469111 -0.005156544 0.0039188765 0.0040717409 -0.0065725631 0 11844700 -0.006572569 -0.006572569 -1.9699432e-07 -1.0547886e-05 9.9291863e-06 2.7716337e-08 -0.006572569 0 11844800 -0.0065725715 -0.0065725715 -1.9015701e-07 2.7327136e-06 -2.3086397e-06 -9.9454497e-07 -0.0065725715 0 11844900 -0.0065725739 -0.0065725739 -1.8274736e-07 2.6876689e-06 -2.2761821e-06 -9.5972891e-07 -0.0065725739 0 11845000 -0.0065725763 -0.0065725763 -1.7585845e-07 2.6085445e-06 -2.2085272e-06 -9.2759268e-07 -0.0065725763 0 11845100 -0.0065725786 -0.0065725786 -1.6945491e-07 2.5317003e-06 -2.1429644e-06 -8.971006e-07 -0.0065725786 0 11845200 -0.0065725808 -0.0065725808 -1.6350409e-07 2.4571647e-06 -2.0795228e-06 -8.6815416e-07 -0.0065725808 0 11845300 -0.0065725829 -0.0065725829 -1.5797549e-07 2.3848644e-06 -2.0181257e-06 -8.4066523e-07 -0.0065725829 0 11845400 -0.0065725849 -0.0065725849 -1.5284062e-07 2.3147284e-06 -1.9586991e-06 -8.1455106e-07 -0.0065725849 0 11845500 -0.0065725869 -0.0065725869 -1.4807289e-07 2.2466877e-06 -1.9011724e-06 -7.8973392e-07 -0.0065725869 0 11845600 -0.0065725889 -0.0065725889 -1.4364745e-07 2.1806759e-06 -1.8454775e-06 -7.6614075e-07 -0.0065725889 0 11845700 -0.0065725907 -0.0065725907 -1.395411e-07 2.1166288e-06 -1.7915491e-06 -7.4370291e-07 -0.0065725907 0 11845800 -0.0065725926 -0.0065725926 -1.3573218e-07 2.054484e-06 -1.7393247e-06 -7.2235587e-07 -0.0065725926 0 11845900 -0.0065725943 -0.0065725943 -1.3220044e-07 1.9941817e-06 -1.688744e-06 -7.0203897e-07 -0.0065725943 0 11846000 -0.006572596 -0.006572596 -1.2892698e-07 1.9356636e-06 -1.6397494e-06 -6.8269515e-07 -0.006572596 0 11846100 -0.0065725977 -0.0065725977 -1.2589417e-07 1.8788736e-06 -1.5922853e-06 -6.6427079e-07 -0.0065725977 0 11846200 -0.0065725994 -0.0065725994 -1.2308551e-07 1.8237574e-06 -1.5462985e-06 -6.4671543e-07 -0.0065725994 0 11846300 -0.0065726009 -0.0065726009 -1.2048563e-07 1.7702624e-06 -1.5017376e-06 -6.2998161e-07 -0.0065726009 0 11846400 -0.0065726025 -0.0065726025 -1.1808015e-07 1.7183378e-06 -1.4585536e-06 -6.1402464e-07 -0.0065726025 0 11846500 -0.006572604 -0.006572604 -1.1585564e-07 1.6679345e-06 -1.4166989e-06 -5.9880249e-07 -0.006572604 0 11846600 -0.0065726055 -0.0065726055 -1.137996e-07 1.6190049e-06 -1.3761281e-06 -5.8427562e-07 -0.0065726055 0 11846700 -0.006572607 -0.006572607 -1.1190032e-07 1.5715032e-06 -1.3367974e-06 -5.7040674e-07 -0.006572607 0 11846800 -0.0065726084 -0.0065726084 -1.1014688e-07 1.5253848e-06 -1.2986647e-06 -5.5716076e-07 -0.0065726084 0 11846900 -0.0065726098 -0.0065726098 -1.085291e-07 1.4806068e-06 -1.2616894e-06 -5.4450467e-07 -0.0065726098 0 11847000 -0.0065726111 -0.0065726111 -1.0703746e-07 1.4371274e-06 -1.2258325e-06 -5.3240731e-07 -0.0065726111 0 11847100 -0.0065726125 -0.0065726125 -1.0566308e-07 1.3949066e-06 -1.1910565e-06 -5.2083936e-07 -0.0065726125 0 11847200 -0.0065726138 -0.0065726138 -1.0439766e-07 1.3539053e-06 -1.1573251e-06 -5.0977316e-07 -0.0065726138 0 11847300 -0.0065726151 -0.0065726151 -1.0323348e-07 1.3140859e-06 -1.1246037e-06 -4.9918266e-07 -0.0065726151 0 11847400 -0.0065726163 -0.0065726163 -1.0216332e-07 1.2754119e-06 -1.0928586e-06 -4.8904328e-07 -0.0065726163 0 11847500 -0.0065726176 -0.0065726176 -1.0118045e-07 1.2378481e-06 -1.0620576e-06 -4.7933184e-07 -0.0065726176 0 11847600 -0.0065726188 -0.0065726188 -1.0027858e-07 1.2013603e-06 -1.0321695e-06 -4.700265e-07 -0.0065726188 0 11847700 -0.00657262 -0.00657262 -9.9451829e-08 1.1659156e-06 -1.0031644e-06 -4.6110661e-07 -0.00657262 0 11847800 -0.0065726212 -0.0065726212 -9.8694747e-08 1.1314819e-06 -9.7501339e-07 -4.525527e-07 -0.0065726212 0 11847900 -0.0065726224 -0.0065726224 -9.8002239e-08 1.0980283e-06 -9.4768857e-07 -4.4434642e-07 -0.0065726224 0 11848000 -0.0065726235 -0.0065726235 -9.7369547e-08 1.0655249e-06 -9.2116312e-07 -4.3647041e-07 -0.0065726235 0 11848100 -0.0065726246 -0.0065726246 -9.6792221e-08 1.0339427e-06 -8.9541113e-07 -4.2890828e-07 -0.0065726246 0 11848200 -0.0065726258 -0.0065726258 -9.6266129e-08 1.0032538e-06 -8.7040764e-07 -4.2164455e-07 -0.0065726258 0 11848300 -0.0065726269 -0.0065726269 -9.5787435e-08 9.734309e-07 -8.461286e-07 -4.1466461e-07 -0.0065726269 0 11848400 -0.0065726279 -0.0065726279 -9.5352526e-08 9.4444779e-07 -8.2255074e-07 -4.0795463e-07 -0.0065726279 0 11848500 -0.006572629 -0.006572629 -9.4958057e-08 9.1627904e-07 -7.9965167e-07 -4.0150154e-07 -0.006572629 0 11848600 -0.0065726301 -0.0065726301 -9.4600912e-08 8.8890001e-07 -7.7740974e-07 -3.9529301e-07 -0.0065726301 0 11848700 -0.0065726311 -0.0065726311 -9.4278187e-08 8.6228688e-07 -7.5580411e-07 -3.8931733e-07 -0.0065726311 0 11848800 -0.0065726322 -0.0065726322 -9.3987165e-08 8.3641658e-07 -7.3481462e-07 -3.8356345e-07 -0.0065726322 0 11848900 -0.0065726332 -0.0065726332 -9.3725336e-08 8.1126676e-07 -7.1442184e-07 -3.7802093e-07 -0.0065726332 0 11849000 -0.0065726342 -0.0065726342 -9.3490341e-08 7.8681581e-07 -6.9460698e-07 -3.7267985e-07 -0.0065726342 0 11849100 -0.0065726352 -0.0065726352 -9.3279997e-08 7.6304276e-07 -6.7535193e-07 -3.6753082e-07 -0.0065726352 0 11849200 -0.0065726362 -0.0065726362 -9.3092288e-08 7.3992733e-07 -6.5663918e-07 -3.6256501e-07 -0.0065726362 0 11849300 -0.0065726372 -0.0065726372 -9.2925303e-08 7.1744989e-07 -6.3845182e-07 -3.5777397e-07 -0.0065726372 0 11849400 -0.0065726382 -0.0065726382 -9.2777296e-08 6.955914e-07 -6.2077354e-07 -3.5314975e-07 -0.0065726382 0 11849500 -0.0065726391 -0.0065726391 -9.2646626e-08 6.7433346e-07 -6.0358854e-07 -3.486848e-07 -0.0065726391 0 11849600 -0.0065726401 -0.0065726401 -9.2531768e-08 6.5365823e-07 -5.868816e-07 -3.4437194e-07 -0.0065726401 0 11849700 -0.0065726411 -0.0065726411 -9.2431315e-08 6.3354841e-07 -5.7063797e-07 -3.4020438e-07 -0.0065726411 0 11849800 -0.006572642 -0.006572642 -9.2343952e-08 6.1398729e-07 -5.5484344e-07 -3.361757e-07 -0.006572642 0 11849900 -0.0065726429 -0.0065726429 -9.2268471e-08 5.9495863e-07 -5.3948426e-07 -3.3227978e-07 -0.0065726429 0 11850000 -0.0065726439 -0.0065726439 -9.2203728e-08 5.7644673e-07 -5.2454711e-07 -3.2851081e-07 -0.0065726439 0 11850100 -0.0065726448 -0.0065726448 -9.2148681e-08 5.584364e-07 -5.1001916e-07 -3.2486329e-07 -0.0065726448 0 11850200 -0.0065726457 -0.0065726457 -9.2102356e-08 5.4091288e-07 -4.9588797e-07 -3.2133197e-07 -0.0065726457 0 11850300 -0.0065726466 -0.0065726466 -9.2063858e-08 5.2386189e-07 -4.8214154e-07 -3.1791192e-07 -0.0065726466 0 11850400 -0.0065726475 -0.0065726475 -9.2032335e-08 5.0726962e-07 -4.6876824e-07 -3.1459838e-07 -0.0065726475 0 11850500 -0.0065726484 -0.0065726484 -9.2007032e-08 4.9112263e-07 -4.5575684e-07 -3.1138689e-07 -0.0065726484 0 11850600 -0.0065726493 -0.0065726493 -9.1987218e-08 4.7540797e-07 -4.4309647e-07 -3.0827315e-07 -0.0065726493 0 11850700 -0.0065726502 -0.0065726502 -9.1972234e-08 4.6011303e-07 -4.3077661e-07 -3.0525312e-07 -0.0065726502 0 11850800 -0.0065726511 -0.0065726511 -9.1961475e-08 4.4522563e-07 -4.1878711e-07 -3.0232295e-07 -0.0065726511 0 11850900 -0.0065726519 -0.0065726519 -9.1954381e-08 4.3073392e-07 -4.0711811e-07 -2.9947895e-07 -0.0065726519 0 11851000 -0.0065726528 -0.0065726528 -9.1950411e-08 4.166265e-07 -3.957601e-07 -2.9671763e-07 -0.0065726528 0 11851100 -0.0065726537 -0.0065726537 -9.19491e-08 4.0289223e-07 -3.8470388e-07 -2.9403565e-07 -0.0065726537 0 11851200 -0.0065726545 -0.0065726545 -9.1950005e-08 3.8952035e-07 -3.7394052e-07 -2.9142985e-07 -0.0065726545 0 11851300 -0.0065726554 -0.0065726554 -9.1952714e-08 3.7650045e-07 -3.6346139e-07 -2.8889721e-07 -0.0065726554 0 11851400 -0.0065726562 -0.0065726562 -9.1956846e-08 3.6382243e-07 -3.5325814e-07 -2.8643482e-07 -0.0065726562 0 11851500 -0.0065726571 -0.0065726571 -9.1962067e-08 3.5147646e-07 -3.433227e-07 -2.8403996e-07 -0.0065726571 0 11851600 -0.0065726579 -0.0065726579 -9.1968062e-08 3.3945306e-07 -3.3364723e-07 -2.8171002e-07 -0.0065726579 0 11851700 -0.0065726587 -0.0065726587 -9.1974526e-08 3.2774303e-07 -3.2422414e-07 -2.7944247e-07 -0.0065726587 0 11851800 -0.0065726596 -0.0065726596 -9.1981209e-08 3.1633744e-07 -3.1504612e-07 -2.7723495e-07 -0.0065726596 0 11851900 -0.0065726604 -0.0065726604 -9.1987876e-08 3.0522761e-07 -3.0610605e-07 -2.7508519e-07 -0.0065726604 0 11852000 -0.0065726612 -0.0065726612 -9.1994283e-08 2.9440518e-07 -2.9739704e-07 -2.72991e-07 -0.0065726612 0 11852100 -0.006572662 -0.006572662 -9.2000246e-08 2.83862e-07 -2.8891244e-07 -2.709503e-07 -0.006572662 0 11852200 -0.0065726629 -0.0065726629 -9.2005591e-08 2.7359018e-07 -2.806458e-07 -2.6896115e-07 -0.0065726629 0 11852300 -0.0065726637 -0.0065726637 -9.2010133e-08 2.6358207e-07 -2.7259086e-07 -2.6702161e-07 -0.0065726637 0 11852400 -0.0065726645 -0.0065726645 -9.2013721e-08 2.5383025e-07 -2.6474154e-07 -2.6512988e-07 -0.0065726645 0 11852500 -0.0065726653 -0.0065726653 -9.2016246e-08 2.4432752e-07 -2.5709201e-07 -2.6328425e-07 -0.0065726653 0 11852600 -0.0065726661 -0.0065726661 -9.201756e-08 2.3506691e-07 -2.4963656e-07 -2.6148303e-07 -0.0065726661 0 11852700 -0.0065726669 -0.0065726669 -9.2017571e-08 2.2604165e-07 -2.4236969e-07 -2.5972468e-07 -0.0065726669 0 11852800 -0.0065726677 -0.0065726677 -9.2016178e-08 2.1724516e-07 -2.3528605e-07 -2.5800765e-07 -0.0065726677 0 11852900 -0.0065726685 -0.0065726685 -9.20133e-08 2.0867108e-07 -2.2838048e-07 -2.5633051e-07 -0.0065726685 0 11853000 -0.0065726693 -0.0065726693 -9.2008849e-08 2.0031325e-07 -2.2164795e-07 -2.5469185e-07 -0.0065726693 0 11853100 -0.0065726701 -0.0065726701 -9.2002771e-08 1.9216564e-07 -2.1508361e-07 -2.5309034e-07 -0.0065726701 0 11853200 -0.0065726708 -0.0065726708 -9.1995002e-08 1.8422247e-07 -2.0868275e-07 -2.5152472e-07 -0.0065726708 0 11853300 -0.0065726716 -0.0065726716 -9.1985492e-08 1.7647808e-07 -2.0244078e-07 -2.4999377e-07 -0.0065726716 0 11853400 -0.0065726724 -0.0065726724 -9.1974202e-08 1.6892701e-07 -1.963533e-07 -2.4849631e-07 -0.0065726724 0 11853500 -0.0065726732 -0.0065726732 -9.1961091e-08 1.6156393e-07 -1.90416e-07 -2.4703121e-07 -0.0065726732 0 11853600 -0.0065726739 -0.0065726739 -9.1946138e-08 1.543837e-07 -1.8462472e-07 -2.455974e-07 -0.0065726739 0 11853700 -0.0065726747 -0.0065726747 -9.1929315e-08 1.4738132e-07 -1.7897543e-07 -2.4419384e-07 -0.0065726747 0 11853800 -0.0065726755 -0.0065726755 -9.1910602e-08 1.4055195e-07 -1.7346421e-07 -2.4281955e-07 -0.0065726755 0 11853900 -0.0065726763 -0.0065726763 -9.1889992e-08 1.3389085e-07 -1.6808726e-07 -2.4147357e-07 -0.0065726763 0 11854000 -0.006572677 -0.006572677 -9.1867458e-08 1.2739348e-07 -1.6284088e-07 -2.4015497e-07 -0.006572677 0 11854100 -0.0065726778 -0.0065726778 -9.184301e-08 1.2105539e-07 -1.5772154e-07 -2.3886289e-07 -0.0065726778 0 11854200 -0.0065726785 -0.0065726785 -9.1816651e-08 1.1487228e-07 -1.5272574e-07 -2.375965e-07 -0.0065726785 0 11854300 -0.0065726793 -0.0065726793 -9.178838e-08 1.0883995e-07 -1.4785014e-07 -2.3635496e-07 -0.0065726793 0 11854400 -0.00657268 -0.00657268 -9.1758191e-08 1.0295438e-07 -1.4309146e-07 -2.3513749e-07 -0.00657268 0 11854500 -0.0065726808 -0.0065726808 -9.1726105e-08 9.7211594e-08 -1.3844654e-07 -2.3394337e-07 -0.0065726808 0 11854596 -0.0065726815 -0.0065726815 -9.1693521e-08 9.1829327e-08 -1.3409161e-07 -2.3281828e-07 -0.0065726815 0 Loop time of 44.0381 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657256074921 -0.00657268149746 -0.00657268150493 Force two-norm initial, final = 2.71239e-05 2.73265e-06 Force max component initial, final = 1.63168e-05 5.02096e-07 Final line search alpha, max atom move = 1 5.02096e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.707 | 39.707 | 39.707 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1263 | 1.1263 | 1.1263 | 0.0 | 2.56 Output | 0.023821 | 0.023821 | 0.023821 | 0.0 | 0.05 Modify | 0.031227 | 0.031227 | 0.031227 | 0.0 | 0.07 Other | | 3.15 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11854596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11854596 -0.0065707637 -0.0065707637 0.0025951256 -0.0047959045 0.0048095954 0.0077716859 -0.0065707637 0 11854600 -0.0065707661 -0.0065707661 0.0014525647 -0.0042351928 0.003338411 0.005254476 -0.0065707661 0 11854700 -0.006570772 -0.006570772 -1.233165e-07 -6.6831486e-06 6.3302217e-06 -1.7022657e-08 -0.006570772 0 11854800 -0.0065707749 -0.0065707749 -1.1302397e-07 4.4761866e-06 -3.5091794e-06 -1.3060791e-06 -0.0065707749 0 11854900 -0.0065707776 -0.0065707776 -1.0496218e-07 4.3793702e-06 -3.4377614e-06 -1.2564954e-06 -0.0065707776 0 11855000 -0.0065707803 -0.0065707803 -9.7555221e-08 4.256127e-06 -3.33852e-06 -1.2102726e-06 -0.0065707803 0 11855100 -0.0065707828 -0.0065707828 -9.0746743e-08 4.1366023e-06 -3.2424681e-06 -1.1663744e-06 -0.0065707828 0 11855200 -0.0065707853 -0.0065707853 -8.4494107e-08 4.0207563e-06 -3.1495749e-06 -1.1246637e-06 -0.0065707853 0 11855300 -0.0065707876 -0.0065707876 -7.8757602e-08 3.9084665e-06 -3.059723e-06 -1.0850164e-06 -0.0065707876 0 11855400 -0.0065707898 -0.0065707898 -7.3500245e-08 3.7996147e-06 -2.9727995e-06 -1.047316e-06 -0.0065707898 0 11855500 -0.006570792 -0.006570792 -6.8687618e-08 3.6940866e-06 -2.8886964e-06 -1.0114531e-06 -0.006570792 0 11855600 -0.0065707941 -0.0065707941 -6.4287651e-08 3.5917723e-06 -2.8073101e-06 -9.7732514e-07 -0.0065707941 0 11855700 -0.0065707961 -0.0065707961 -6.027048e-08 3.4925655e-06 -2.7285415e-06 -9.4483547e-07 -0.0065707961 0 11855800 -0.006570798 -0.006570798 -5.6608305e-08 3.3963638e-06 -2.6522953e-06 -9.1389347e-07 -0.006570798 0 11855900 -0.0065707999 -0.0065707999 -5.3275237e-08 3.3030684e-06 -2.5784802e-06 -8.8441389e-07 -0.0065707999 0 11856000 -0.0065708017 -0.0065708017 -5.0247178e-08 3.2125839e-06 -2.5070088e-06 -8.5631665e-07 -0.0065708017 0 11856100 -0.0065708034 -0.0065708034 -4.7501692e-08 3.1248183e-06 -2.437797e-06 -8.295264e-07 -0.0065708034 0 11856200 -0.0065708051 -0.0065708051 -4.5017895e-08 3.0396828e-06 -2.3707642e-06 -8.0397232e-07 -0.0065708051 0 11856300 -0.0065708067 -0.0065708067 -4.2776357e-08 2.9570917e-06 -2.305833e-06 -7.7958776e-07 -0.0065708067 0 11856400 -0.0065708083 -0.0065708083 -4.0758986e-08 2.8769623e-06 -2.2429292e-06 -7.5631003e-07 -0.0065708083 0 11856500 -0.0065708099 -0.0065708099 -3.8948932e-08 2.7992147e-06 -2.1819814e-06 -7.3408012e-07 -0.0065708099 0 11856600 -0.0065708113 -0.0065708113 -3.7330559e-08 2.7237718e-06 -2.122921e-06 -7.128425e-07 -0.0065708113 0 11856700 -0.0065708128 -0.0065708128 -3.5889272e-08 2.6505592e-06 -2.0656822e-06 -6.9254485e-07 -0.0065708128 0 11856800 -0.0065708142 -0.0065708142 -3.4611526e-08 2.5795051e-06 -2.0102018e-06 -6.7313793e-07 -0.0065708142 0 11856900 -0.0065708155 -0.0065708155 -3.3484721e-08 2.51054e-06 -1.9564188e-06 -6.5457536e-07 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-0.0065708263 0 11857900 -0.0065708274 -0.0065708274 -2.8304778e-08 1.9221137e-06 -1.5001269e-06 -5.0690118e-07 -0.0065708274 0 11858000 -0.0065708284 -0.0065708284 -2.8220475e-08 1.8721705e-06 -1.461607e-06 -4.9522494e-07 -0.0065708284 0 11858100 -0.0065708294 -0.0065708294 -2.8190082e-08 1.8236466e-06 -1.424212e-06 -4.8400481e-07 -0.0065708294 0 11858200 -0.0065708304 -0.0065708304 -2.8208763e-08 1.7764977e-06 -1.387905e-06 -4.7321897e-07 -0.0065708304 0 11858300 -0.0065708314 -0.0065708314 -2.8272043e-08 1.7306809e-06 -1.3526503e-06 -4.6284671e-07 -0.0065708314 0 11858400 -0.0065708323 -0.0065708323 -2.8375776e-08 1.6861547e-06 -1.3184135e-06 -4.5286853e-07 -0.0065708323 0 11858500 -0.0065708333 -0.0065708333 -2.8516109e-08 1.6428792e-06 -1.2851616e-06 -4.4326591e-07 -0.0065708333 0 11858600 -0.0065708342 -0.0065708342 -2.8689478e-08 1.6008155e-06 -1.2528626e-06 -4.3402136e-07 -0.0065708342 0 11858700 -0.0065708351 -0.0065708351 -2.88926e-08 1.5599263e-06 -1.2214858e-06 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-3.5802305e-07 -0.0065708427 0 11859700 -0.0065708434 -0.0065708434 -3.199047e-08 1.2082191e-06 -9.5239606e-07 -3.5179444e-07 -0.0065708434 0 11859800 -0.0065708442 -0.0065708442 -3.2362786e-08 1.1781016e-06 -9.2941658e-07 -3.4577333e-07 -0.0065708442 0 11859900 -0.006570845 -0.006570845 -3.2740338e-08 1.1487942e-06 -9.0706436e-07 -3.3995089e-07 -0.006570845 0 11860000 -0.0065708457 -0.0065708457 -3.3122011e-08 1.1202728e-06 -8.8532e-07 -3.3431883e-07 -0.0065708457 0 11860100 -0.0065708464 -0.0065708464 -3.350673e-08 1.0925137e-06 -8.6416475e-07 -3.2886918e-07 -0.0065708464 0 11860200 -0.0065708472 -0.0065708472 -3.3893534e-08 1.0654943e-06 -8.4358048e-07 -3.2359437e-07 -0.0065708472 0 11860300 -0.0065708479 -0.0065708479 -3.4281547e-08 1.0391923e-06 -8.235497e-07 -3.1848724e-07 -0.0065708479 0 11860400 -0.0065708486 -0.0065708486 -3.4669968e-08 1.0135866e-06 -8.040555e-07 -3.1354096e-07 -0.0065708486 0 11860500 -0.0065708493 -0.0065708493 -3.5058076e-08 9.8865635e-07 -7.8508155e-07 -3.0874902e-07 -0.0065708493 0 11860600 -0.00657085 -0.00657085 -3.5445187e-08 9.6438169e-07 -7.6661204e-07 -3.0410522e-07 -0.00657085 0 11860700 -0.0065708507 -0.0065708507 -3.5830714e-08 9.4074321e-07 -7.4863171e-07 -2.9960364e-07 -0.0065708507 0 11860800 -0.0065708514 -0.0065708514 -3.6214115e-08 9.1772215e-07 -7.311258e-07 -2.952387e-07 -0.0065708514 0 11860900 -0.0065708521 -0.0065708521 -3.6594874e-08 8.9530041e-07 -7.1408002e-07 -2.9100501e-07 -0.0065708521 0 11861000 -0.0065708527 -0.0065708527 -3.6972557e-08 8.7346037e-07 -6.9748059e-07 -2.8689745e-07 -0.0065708527 0 11861100 -0.0065708534 -0.0065708534 -3.7346759e-08 8.5218504e-07 -6.8131416e-07 -2.8291116e-07 -0.0065708534 0 11861200 -0.0065708541 -0.0065708541 -3.7717128e-08 8.3145793e-07 -6.6556782e-07 -2.7904149e-07 -0.0065708541 0 11861300 -0.0065708547 -0.0065708547 -3.808333e-08 8.1126309e-07 -6.5022908e-07 -2.75284e-07 -0.0065708547 0 11861400 -0.0065708554 -0.0065708554 -3.8445093e-08 7.9158504e-07 -6.3528588e-07 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5.1073892e-07 -4.2227395e-07 -2.2053886e-07 -0.0065708662 0 11863300 -0.0065708668 -0.0065708668 -4.4279266e-08 4.9850299e-07 -4.1300091e-07 -2.1833988e-07 -0.0065708668 0 11863400 -0.0065708673 -0.0065708673 -4.4528131e-08 4.8655821e-07 -4.0394876e-07 -2.1619385e-07 -0.0065708673 0 11863500 -0.0065708679 -0.0065708679 -4.4771283e-08 4.7489658e-07 -3.9511136e-07 -2.1409907e-07 -0.0065708679 0 11863600 -0.0065708685 -0.0065708685 -4.5008765e-08 4.6351035e-07 -3.8648277e-07 -2.1205387e-07 -0.0065708685 0 11863700 -0.006570869 -0.006570869 -4.5240653e-08 4.5239197e-07 -3.7805721e-07 -2.1005671e-07 -0.006570869 0 11863800 -0.0065708696 -0.0065708696 -4.5466997e-08 4.4153412e-07 -3.6982909e-07 -2.0810603e-07 -0.0065708696 0 11863900 -0.0065708701 -0.0065708701 -4.5687871e-08 4.3092975e-07 -3.61793e-07 -2.0620037e-07 -0.0065708701 0 11864000 -0.0065708707 -0.0065708707 -4.5903344e-08 4.2057196e-07 -3.5394366e-07 -2.0433833e-07 -0.0065708707 0 11864100 -0.0065708712 -0.0065708712 -4.6113485e-08 4.1045407e-07 -3.4627599e-07 -2.0251854e-07 -0.0065708712 0 11864200 -0.0065708717 -0.0065708717 -4.631837e-08 4.0056964e-07 -3.3878504e-07 -2.0073971e-07 -0.0065708717 0 11864300 -0.0065708723 -0.0065708723 -4.651807e-08 3.9091237e-07 -3.3146602e-07 -1.9900057e-07 -0.0065708723 0 11864400 -0.0065708728 -0.0065708728 -4.6712675e-08 3.8147618e-07 -3.2431429e-07 -1.9729992e-07 -0.0065708728 0 11864500 -0.0065708733 -0.0065708733 -4.6902259e-08 3.7225515e-07 -3.1732532e-07 -1.956366e-07 -0.0065708733 0 11864596 -0.0065708738 -0.0065708738 -4.7079606e-08 3.6360005e-07 -3.1076499e-07 -1.9407388e-07 -0.0065708738 0 Loop time of 43.9008 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657076368213 -0.00657087383431 -0.00657087383959 Force two-norm initial, final = 2.78043e-05 2.29614e-06 Force max component initial, final = 2.05046e-05 4.17554e-07 Final line search alpha, max atom move = 1 4.17554e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.097 | 1.097 | 1.097 | 0.0 | 2.50 Output | 0.026657 | 0.026657 | 0.026657 | 0.0 | 0.06 Modify | 0.047429 | 0.047429 | 0.047429 | 0.0 | 0.11 Other | | 2.996 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11864596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11864596 -0.0065690716 -0.0065690716 0.0024605128 -0.0039226432 0.0039675735 0.0073366081 -0.0065690716 0 11864600 -0.0065690735 -0.0065690735 0.0013779072 -0.0035190682 0.0026957066 0.0049570832 -0.0065690735 0 11864700 -0.0065690784 -0.0065690784 -1.0983999e-08 -3.8659928e-06 3.9987834e-06 -1.6574257e-07 -0.0065690784 0 11864800 -0.006569081 -0.006569081 -1.9739612e-09 5.2636777e-06 -3.9171595e-06 -1.35244e-06 -0.006569081 0 11864900 -0.0065690835 -0.0065690835 3.0673512e-09 5.1423308e-06 -3.8309664e-06 -1.3021624e-06 -0.0065690835 0 11865000 -0.0065690859 -0.0065690859 7.5736634e-09 5.0007561e-06 -3.7228548e-06 -1.2551803e-06 -0.0065690859 0 11865100 -0.0065690882 -0.0065690882 1.1601117e-08 4.8635281e-06 -3.6182391e-06 -1.2104856e-06 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-0.0065691052 0 11866100 -0.0065691067 -0.0065691067 3.2528916e-08 3.7037149e-06 -2.7417133e-06 -8.6441482e-07 -0.0065691067 0 11866200 -0.0065691082 -0.0065691082 3.3237431e-08 3.6062677e-06 -2.6686813e-06 -8.3787416e-07 -0.0065691082 0 11866300 -0.0065691097 -0.0065691097 3.3772308e-08 3.511753e-06 -2.597936e-06 -8.1250007e-07 -0.0065691097 0 11866400 -0.0065691111 -0.0065691111 3.4148614e-08 3.4200738e-06 -2.5293965e-06 -7.8823145e-07 -0.0065691111 0 11866500 -0.0065691124 -0.0065691124 3.4380261e-08 3.3311367e-06 -2.4629851e-06 -7.6501086e-07 -0.0065691124 0 11866600 -0.0065691137 -0.0065691137 3.4480174e-08 3.2448516e-06 -2.398627e-06 -7.4278412e-07 -0.0065691137 0 11866700 -0.006569115 -0.006569115 3.4460278e-08 3.1611315e-06 -2.3362504e-06 -7.2150022e-07 -0.006569115 0 11866800 -0.0065691163 -0.0065691163 3.4331618e-08 3.0798924e-06 -2.2757864e-06 -7.0111109e-07 -0.0065691163 0 11866900 -0.0065691175 -0.0065691175 3.4104429e-08 3.0010534e-06 -2.2171687e-06 -6.8157138e-07 -0.0065691175 0 11867000 -0.0065691186 -0.0065691186 3.3788142e-08 2.9245364e-06 -2.1603336e-06 -6.6283839e-07 -0.0065691186 0 11867100 -0.0065691197 -0.0065691197 3.3391509e-08 2.8502659e-06 -2.1052196e-06 -6.4487174e-07 -0.0065691197 0 11867200 -0.0065691208 -0.0065691208 3.2922584e-08 2.7781692e-06 -2.051768e-06 -6.2763344e-07 -0.0065691208 0 11867300 -0.0065691219 -0.0065691219 3.238882e-08 2.708176e-06 -1.999922e-06 -6.1108755e-07 -0.0065691219 0 11867400 -0.006569123 -0.006569123 3.1797092e-08 2.6402185e-06 -1.949627e-06 -5.9520019e-07 -0.006569123 0 11867500 -0.006569124 -0.006569124 3.1153761e-08 2.5742312e-06 -1.9008306e-06 -5.7993932e-07 -0.006569124 0 11867600 -0.006569125 -0.006569125 3.0464646e-08 2.5101509e-06 -1.8534822e-06 -5.6527474e-07 -0.006569125 0 11867700 -0.0065691259 -0.0065691259 2.9735159e-08 2.4479165e-06 -1.8075332e-06 -5.5117785e-07 -0.0065691259 0 11867800 -0.0065691269 -0.0065691269 2.897025e-08 2.3874691e-06 -1.7629367e-06 -5.3762164e-07 -0.0065691269 0 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-0.0065691468 -0.0065691468 4.5437689e-09 1.2339859e-06 -9.1776535e-07 -3.025892e-07 -0.0065691468 0 11870700 -0.0065691474 -0.0065691474 3.7709293e-09 1.2068899e-06 -8.9803192e-07 -2.9754523e-07 -0.0065691474 0 11870800 -0.006569148 -0.006569148 3.0108456e-09 1.1804939e-06 -8.7881267e-07 -2.9264867e-07 -0.006569148 0 11870900 -0.0065691485 -0.0065691485 2.2636292e-09 1.1547769e-06 -8.6009209e-07 -2.8789396e-07 -0.0065691485 0 11871000 -0.0065691491 -0.0065691491 1.5293592e-09 1.1297191e-06 -8.4185519e-07 -2.8327583e-07 -0.0065691491 0 11871100 -0.0065691496 -0.0065691496 8.0808327e-10 1.105301e-06 -8.2408748e-07 -2.7878923e-07 -0.0065691496 0 11871200 -0.0065691501 -0.0065691501 9.9810339e-11 1.0815037e-06 -8.0677495e-07 -2.7442934e-07 -0.0065691501 0 11871300 -0.0065691507 -0.0065691507 -5.9546415e-10 1.0583092e-06 -7.8990408e-07 -2.7019155e-07 -0.0065691507 0 11871400 -0.0065691512 -0.0065691512 -1.2777673e-09 1.0356999e-06 -7.7346172e-07 -2.6607144e-07 -0.0065691512 0 11871500 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11873300 -0.0065691602 -0.0065691602 -1.1920607e-08 6.9752882e-07 -5.2782514e-07 -2.0546551e-07 -0.0065691602 0 11873400 -0.0065691606 -0.0065691606 -1.236947e-08 6.8366533e-07 -5.1776437e-07 -2.0300937e-07 -0.0065691606 0 11873500 -0.006569161 -0.006569161 -1.2808458e-08 6.7012185e-07 -5.0793629e-07 -2.0061093e-07 -0.006569161 0 11873600 -0.0065691615 -0.0065691615 -1.3237761e-08 6.5688957e-07 -4.9833445e-07 -1.982684e-07 -0.0065691615 0 11873700 -0.0065691619 -0.0065691619 -1.3657558e-08 6.4396002e-07 -4.8895263e-07 -1.9598007e-07 -0.0065691619 0 11873800 -0.0065691623 -0.0065691623 -1.4068053e-08 6.313249e-07 -4.7978478e-07 -1.9374428e-07 -0.0065691623 0 11873900 -0.0065691627 -0.0065691627 -1.4469418e-08 6.1897625e-07 -4.7082504e-07 -1.9155945e-07 -0.0065691627 0 11874000 -0.0065691632 -0.0065691632 -1.4861834e-08 6.0690627e-07 -4.6206773e-07 -1.8942404e-07 -0.0065691632 0 11874100 -0.0065691636 -0.0065691636 -1.5245487e-08 5.9510744e-07 -4.5350734e-07 -1.8733656e-07 -0.0065691636 0 11874200 -0.006569164 -0.006569164 -1.5620561e-08 5.8357247e-07 -4.4513853e-07 -1.8529563e-07 -0.006569164 0 11874300 -0.0065691644 -0.0065691644 -1.598723e-08 5.7229427e-07 -4.3695613e-07 -1.8329983e-07 -0.0065691644 0 11874400 -0.0065691648 -0.0065691648 -1.6345667e-08 5.6126596e-07 -4.2895511e-07 -1.8134786e-07 -0.0065691648 0 11874500 -0.0065691652 -0.0065691652 -1.6696056e-08 5.5048088e-07 -4.2113061e-07 -1.7943844e-07 -0.0065691652 0 11874596 -0.0065691656 -0.0065691656 -1.702501e-08 5.4035004e-07 -4.1378079e-07 -1.7764428e-07 -0.0065691656 0 Loop time of 44.2057 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656907157447 -0.00656916559633 -0.00656916560034 Force two-norm initial, final = 2.49034e-05 2.00219e-06 Force max component initial, final = 1.93595e-05 3.44486e-07 Final line search alpha, max atom move = 1 3.44486e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0389 | 1.0389 | 1.0389 | 0.0 | 2.35 Output | 0.060607 | 0.060607 | 0.060607 | 0.0 | 0.14 Modify | 0.080279 | 0.080279 | 0.080279 | 0.0 | 0.18 Other | | 3.405 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11874596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11874596 -0.0065676978 -0.0065676978 0.0020214207 -0.00293204 0.0029842809 0.0060120213 -0.0065676978 0 11874600 -0.006567699 -0.006567699 0.0011326113 -0.0026596089 0.0019966546 0.0040607882 -0.006567699 0 11874700 -0.0065677024 -0.0065677024 8.5795923e-08 -1.8461568e-06 2.2798316e-06 -1.7628703e-07 -0.0065677024 0 11874800 -0.0065677043 -0.0065677043 9.1128026e-08 4.9704772e-06 -3.5577978e-06 -1.1392954e-06 -0.0065677043 0 11874900 -0.0065677061 -0.0065677061 9.2070912e-08 4.8542886e-06 -3.4784277e-06 -1.0996482e-06 -0.0065677061 0 11875000 -0.0065677078 -0.0065677078 9.2720422e-08 4.723802e-06 -3.3831117e-06 -1.062529e-06 -0.0065677078 0 11875100 -0.0065677095 -0.0065677095 9.3118449e-08 4.5973161e-06 -3.2908349e-06 -1.0271259e-06 -0.0065677095 0 11875200 -0.0065677111 -0.0065677111 9.3287933e-08 4.4747468e-06 -3.201541e-06 -9.9334198e-07 -0.0065677111 0 11875300 -0.0065677127 -0.0065677127 9.3250023e-08 4.3559613e-06 -3.1151213e-06 -9.6108996e-07 -0.0065677127 0 11875400 -0.0065677142 -0.0065677142 9.302427e-08 4.2408317e-06 -3.0314712e-06 -9.3028769e-07 -0.0065677142 0 11875500 -0.0065677156 -0.0065677156 9.2628706e-08 4.1292345e-06 -2.9504905e-06 -9.0085793e-07 -0.0065677156 0 11875600 -0.006567717 -0.006567717 9.2079996e-08 4.021051e-06 -2.872083e-06 -8.7272798e-07 -0.006567717 0 11875700 -0.0065677183 -0.0065677183 9.1393505e-08 3.9161665e-06 -2.7961565e-06 -8.4582946e-07 -0.0065677183 0 11875800 -0.0065677196 -0.0065677196 9.0583402e-08 3.8144706e-06 -2.7226224e-06 -8.20098e-07 -0.0065677196 0 11875900 -0.0065677209 -0.0065677209 8.966275e-08 3.7158567e-06 -2.6513954e-06 -7.9547298e-07 -0.0065677209 0 11876000 -0.0065677221 -0.0065677221 8.8643583e-08 3.6202221e-06 -2.5823941e-06 -7.7189732e-07 -0.0065677221 0 11876100 -0.0065677232 -0.0065677232 8.7536975e-08 3.5274679e-06 -2.5155398e-06 -7.4931725e-07 -0.0065677232 0 11876200 -0.0065677244 -0.0065677244 8.6353133e-08 3.4374986e-06 -2.4507571e-06 -7.2768208e-07 -0.0065677244 0 11876300 -0.0065677254 -0.0065677254 8.5101431e-08 3.3502219e-06 -2.3879736e-06 -7.0694405e-07 -0.0065677254 0 11876400 -0.0065677265 -0.0065677265 8.3790479e-08 3.2655492e-06 -2.3271196e-06 -6.8705811e-07 -0.0065677265 0 11876500 -0.0065677275 -0.0065677275 8.24282e-08 3.1833946e-06 -2.2681283e-06 -6.6798176e-07 -0.0065677275 0 11876600 -0.0065677285 -0.0065677285 8.102185e-08 3.1036756e-06 -2.2109351e-06 -6.4967496e-07 -0.0065677285 0 11876700 -0.0065677295 -0.0065677295 7.9578088e-08 3.0263123e-06 -2.1554782e-06 -6.3209984e-07 -0.0065677295 0 11876800 -0.0065677304 -0.0065677304 7.810301e-08 2.9512278e-06 -2.1016981e-06 -6.1522071e-07 -0.0065677304 0 11876900 -0.0065677313 -0.0065677313 7.6602192e-08 2.8783478e-06 -2.0495374e-06 -5.9900383e-07 -0.0065677313 0 11877000 -0.0065677322 -0.0065677322 7.5080741e-08 2.8076006e-06 -1.998941e-06 -5.8341735e-07 -0.0065677322 0 11877100 -0.0065677331 -0.0065677331 7.3543312e-08 2.738917e-06 -1.9498559e-06 -5.6843117e-07 -0.0065677331 0 11877200 -0.0065677339 -0.0065677339 7.1994153e-08 2.6722303e-06 -1.902231e-06 -5.5401681e-07 -0.0065677339 0 11877300 -0.0065677347 -0.0065677347 7.0437117e-08 2.6074759e-06 -1.8560172e-06 -5.401474e-07 -0.0065677347 0 11877400 -0.0065677355 -0.0065677355 6.8875739e-08 2.5445917e-06 -1.811167e-06 -5.2679747e-07 -0.0065677355 0 11877500 -0.0065677363 -0.0065677363 6.7313195e-08 2.4835176e-06 -1.7676351e-06 -5.1394295e-07 -0.0065677363 0 11877600 -0.0065677371 -0.0065677371 6.5752388e-08 2.4241955e-06 -1.7253773e-06 -5.0156103e-07 -0.0065677371 0 11877700 -0.0065677378 -0.0065677378 6.4195926e-08 2.3665695e-06 -1.6843515e-06 -4.8963016e-07 -0.0065677378 0 11877800 -0.0065677385 -0.0065677385 6.2646163e-08 2.3105853e-06 -1.644517e-06 -4.781299e-07 -0.0065677385 0 11877900 -0.0065677392 -0.0065677392 6.1105235e-08 2.2561909e-06 -1.6058343e-06 -4.6704087e-07 -0.0065677392 0 11878000 -0.0065677399 -0.0065677399 5.9575033e-08 2.2033357e-06 -1.5682658e-06 -4.5634476e-07 -0.0065677399 0 11878100 -0.0065677406 -0.0065677406 5.8057283e-08 2.1519709e-06 -1.531775e-06 -4.4602413e-07 -0.0065677406 0 11878200 -0.0065677413 -0.0065677413 5.655349e-08 2.1020496e-06 -1.4963266e-06 -4.3606251e-07 -0.0065677413 0 11878300 -0.0065677419 -0.0065677419 5.5065008e-08 2.0535261e-06 -1.4618868e-06 -4.2644425e-07 -0.0065677419 0 11878400 -0.0065677425 -0.0065677425 5.3593032e-08 2.0063566e-06 -1.428423e-06 -4.1715449e-07 -0.0065677425 0 11878500 -0.0065677432 -0.0065677432 5.2138616e-08 1.9604985e-06 -1.3959035e-06 -4.0817914e-07 -0.0065677432 0 11878600 -0.0065677438 -0.0065677438 5.0702669e-08 1.9159109e-06 -1.3642981e-06 -3.9950482e-07 -0.0065677438 0 11878700 -0.0065677444 -0.0065677444 4.9285992e-08 1.8725541e-06 -1.3335773e-06 -3.911188e-07 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-0.0065677493 0 11879700 -0.0065677498 -0.0065677498 3.6285517e-08 1.4988501e-06 -1.0692662e-06 -3.2072739e-07 -0.0065677498 0 11879800 -0.0065677503 -0.0065677503 3.5107334e-08 1.4667641e-06 -1.0466107e-06 -3.1483143e-07 -0.0065677503 0 11879900 -0.0065677508 -0.0065677508 3.395151e-08 1.4355245e-06 -1.0245582e-06 -3.0911175e-07 -0.0065677508 0 11880000 -0.0065677513 -0.0065677513 3.2817937e-08 1.4051058e-06 -1.0030904e-06 -3.0356161e-07 -0.0065677513 0 11880100 -0.0065677518 -0.0065677518 3.1706499e-08 1.3754833e-06 -9.8218916e-07 -2.9817461e-07 -0.0065677518 0 11880200 -0.0065677523 -0.0065677523 3.061703e-08 1.3466329e-06 -9.6183722e-07 -2.929446e-07 -0.0065677523 0 11880300 -0.0065677527 -0.0065677527 2.9549358e-08 1.3185316e-06 -9.4201783e-07 -2.8786571e-07 -0.0065677527 0 11880400 -0.0065677532 -0.0065677532 2.8503274e-08 1.291157e-06 -9.227148e-07 -2.8293236e-07 -0.0065677532 0 11880500 -0.0065677537 -0.0065677537 2.7478541e-08 1.2644873e-06 -9.0391248e-07 -2.7813922e-07 -0.0065677537 0 11880600 -0.0065677541 -0.0065677541 2.647493e-08 1.2385017e-06 -8.8559576e-07 -2.7348114e-07 -0.0065677541 0 11880700 -0.0065677546 -0.0065677546 2.5492168e-08 1.2131798e-06 -8.6774999e-07 -2.6895327e-07 -0.0065677546 0 11880800 -0.006567755 -0.006567755 2.4529987e-08 1.1885019e-06 -8.5036106e-07 -2.6455091e-07 -0.006567755 0 11880900 -0.0065677554 -0.0065677554 2.3588101e-08 1.1644492e-06 -8.3341529e-07 -2.6026958e-07 -0.0065677554 0 11881000 -0.0065677559 -0.0065677559 2.2666202e-08 1.1410031e-06 -8.1689946e-07 -2.5610503e-07 -0.0065677559 0 11881100 -0.0065677563 -0.0065677563 2.1763998e-08 1.1181459e-06 -8.0080077e-07 -2.5205312e-07 -0.0065677563 0 11881200 -0.0065677567 -0.0065677567 2.0881161e-08 1.0958603e-06 -7.8510688e-07 -2.4810994e-07 -0.0065677567 0 11881300 -0.0065677571 -0.0065677571 2.0017372e-08 1.0741297e-06 -7.6980581e-07 -2.4427173e-07 -0.0065677571 0 11881400 -0.0065677575 -0.0065677575 1.9172325e-08 1.0529378e-06 -7.5488599e-07 -2.4053487e-07 -0.0065677575 0 11881500 -0.0065677579 -0.0065677579 1.834567e-08 1.0322691e-06 -7.4033623e-07 -2.3689591e-07 -0.0065677579 0 11881600 -0.0065677583 -0.0065677583 1.7537079e-08 1.0121085e-06 -7.2614569e-07 -2.3335153e-07 -0.0065677583 0 11881700 -0.0065677587 -0.0065677587 1.6746219e-08 9.9244111e-07 -7.123039e-07 -2.2989856e-07 -0.0065677587 0 11881800 -0.0065677591 -0.0065677591 1.5972766e-08 9.7325291e-07 -6.9880069e-07 -2.2653393e-07 -0.0065677591 0 11881900 -0.0065677595 -0.0065677595 1.5216369e-08 9.545301e-07 -6.8562627e-07 -2.2325472e-07 -0.0065677595 0 11882000 -0.0065677599 -0.0065677599 1.4476711e-08 9.3625935e-07 -6.7277111e-07 -2.200581e-07 -0.0065677599 0 11882100 -0.0065677603 -0.0065677603 1.3753438e-08 9.1842775e-07 -6.6022603e-07 -2.1694141e-07 -0.0065677603 0 11882200 -0.0065677607 -0.0065677607 1.3046229e-08 9.0102283e-07 -6.4798213e-07 -2.1390202e-07 -0.0065677607 0 11882300 -0.006567761 -0.006567761 1.2354749e-08 8.8403247e-07 -6.3603077e-07 -2.1093745e-07 -0.006567761 0 11882400 -0.0065677614 -0.0065677614 1.1678678e-08 8.6744492e-07 -6.243636e-07 -2.0804529e-07 -0.0065677614 0 11882500 -0.0065677618 -0.0065677618 1.1017682e-08 8.5124885e-07 -6.1297255e-07 -2.0522325e-07 -0.0065677618 0 11882600 -0.0065677621 -0.0065677621 1.0371443e-08 8.3543323e-07 -6.0184979e-07 -2.0246912e-07 -0.0065677621 0 11882700 -0.0065677625 -0.0065677625 9.7396453e-09 8.199874e-07 -5.9098772e-07 -1.9978075e-07 -0.0065677625 0 11882800 -0.0065677629 -0.0065677629 9.1219658e-09 8.0490102e-07 -5.8037902e-07 -1.971561e-07 -0.0065677629 0 11882900 -0.0065677632 -0.0065677632 8.5181025e-09 7.9016408e-07 -5.7001657e-07 -1.945932e-07 -0.0065677632 0 11883000 -0.0065677636 -0.0065677636 7.9277455e-09 7.7576685e-07 -5.5989347e-07 -1.9209014e-07 -0.0065677636 0 11883100 -0.0065677639 -0.0065677639 7.3505931e-09 7.6169994e-07 -5.5000305e-07 -1.8964511e-07 -0.0065677639 0 11883200 -0.0065677643 -0.0065677643 6.7863484e-09 7.4795421e-07 -5.4033885e-07 -1.8725631e-07 -0.0065677643 0 11883300 -0.0065677646 -0.0065677646 6.2347161e-09 7.3452083e-07 -5.3089459e-07 -1.8492209e-07 -0.0065677646 0 11883400 -0.0065677649 -0.0065677649 5.6954162e-09 7.2139122e-07 -5.2166419e-07 -1.8264078e-07 -0.0065677649 0 11883500 -0.0065677653 -0.0065677653 5.168152e-09 7.0855708e-07 -5.1264179e-07 -1.8041083e-07 -0.0065677653 0 11883600 -0.0065677656 -0.0065677656 4.6526669e-09 6.9601034e-07 -5.0382166e-07 -1.7823068e-07 -0.0065677656 0 11883700 -0.006567766 -0.006567766 4.1486674e-09 6.837432e-07 -4.9519829e-07 -1.7609891e-07 -0.006567766 0 11883800 -0.0065677663 -0.0065677663 3.6558984e-09 6.7174807e-07 -4.867663e-07 -1.7401408e-07 -0.0065677663 0 11883900 -0.0065677666 -0.0065677666 3.1740862e-09 6.600176e-07 -4.7852051e-07 -1.7197483e-07 -0.0065677666 0 11884000 -0.0065677669 -0.0065677669 2.7029918e-09 6.4854471e-07 -4.7045587e-07 -1.6997986e-07 -0.0065677669 0 11884100 -0.0065677673 -0.0065677673 2.2423384e-09 6.3732242e-07 -4.6256752e-07 -1.6802788e-07 -0.0065677673 0 11884200 -0.0065677676 -0.0065677676 1.7919022e-09 6.2634407e-07 -4.5485069e-07 -1.6611768e-07 -0.0065677676 0 11884300 -0.0065677679 -0.0065677679 1.3514323e-09 6.1560315e-07 -4.4730081e-07 -1.6424805e-07 -0.0065677679 0 11884400 -0.0065677682 -0.0065677682 9.2068655e-10 6.0509335e-07 -4.3991341e-07 -1.6241788e-07 -0.0065677682 0 11884500 -0.0065677685 -0.0065677685 4.9944436e-10 5.9480855e-07 -4.3268417e-07 -1.6062605e-07 -0.0065677685 0 11884596 -0.0065677688 -0.0065677688 1.0377284e-10 5.8514132e-07 -4.2588903e-07 -1.5894097e-07 -0.0065677688 0 Loop time of 44.1082 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065676978227 -0.0065677688373 -0.00656776884043 Force two-norm initial, final = 1.98604e-05 1.76803e-06 Force max component initial, final = 1.58666e-05 2.91483e-07 Final line search alpha, max atom move = 1 2.91483e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.761 | 39.761 | 39.761 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90844 | 0.90844 | 0.90844 | 0.0 | 2.06 Output | 0.0034204 | 0.0034204 | 0.0034204 | 0.0 | 0.01 Modify | 0.067965 | 0.067965 | 0.067965 | 0.0 | 0.15 Other | | 3.367 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11884596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11884596 -0.0065667738 -0.0065667738 0.0013816454 -0.0018925568 0.0019341451 0.0041033479 -0.0065667738 0 11884600 -0.0065667744 -0.0065667744 0.00077454948 -0.0017289414 0.0012812222 0.0027713676 -0.0065667744 0 11884700 -0.0065667761 -0.0065667761 1.2440176e-07 -6.279966e-07 1.1086965e-06 -1.0749462e-07 -0.0065667761 0 11884800 -0.0065667771 -0.0065667771 1.2610339e-07 3.7687484e-06 -2.6238629e-06 -7.6657534e-07 -0.0065667771 0 11884900 -0.0065667782 -0.0065667782 1.2421866e-07 3.6819867e-06 -2.5665902e-06 -7.4274052e-07 -0.0065667782 0 11885000 -0.0065667792 -0.0065667792 1.2226042e-07 3.5863268e-06 -2.4991626e-06 -7.2038295e-07 -0.0065667792 0 11885100 -0.0065667801 -0.0065667801 1.2025175e-07 3.49355e-06 -2.4338186e-06 -6.9897616e-07 -0.0065667801 0 11885200 -0.0065667811 -0.0065667811 1.1820127e-07 3.4035934e-06 -2.3705204e-06 -6.7846916e-07 -0.0065667811 0 11885300 -0.006566782 -0.006566782 1.1611681e-07 3.3163632e-06 -2.3091964e-06 -6.5881634e-07 -0.006566782 0 11885400 -0.0065667829 -0.0065667829 1.1400551e-07 3.2317688e-06 -2.2497775e-06 -6.3997475e-07 -0.0065667829 0 11885500 -0.0065667837 -0.0065667837 1.118739e-07 3.1497229e-06 -2.1921974e-06 -6.2190381e-07 -0.0065667837 0 11885600 -0.0065667845 -0.0065667845 1.0972789e-07 3.0701411e-06 -2.1363921e-06 -6.0456531e-07 -0.0065667845 0 11885700 -0.0065667853 -0.0065667853 1.0757287e-07 2.9929421e-06 -2.0823004e-06 -5.8792317e-07 -0.0065667853 0 11885800 -0.0065667861 -0.0065667861 1.0541373e-07 2.9180476e-06 -2.0298631e-06 -5.719433e-07 -0.0065667861 0 11885900 -0.0065667868 -0.0065667868 1.0325489e-07 2.8453817e-06 -1.9790234e-06 -5.5659357e-07 -0.0065667868 0 11886000 -0.0065667875 -0.0065667875 1.0110036e-07 2.7748714e-06 -1.9297267e-06 -5.418436e-07 -0.0065667875 0 11886100 -0.0065667883 -0.0065667883 9.8953717e-08 2.7064463e-06 -1.8819204e-06 -5.2766467e-07 -0.0065667883 0 11886200 -0.0065667889 -0.0065667889 9.6818224e-08 2.6400382e-06 -1.8355539e-06 -5.1402968e-07 -0.0065667889 0 11886300 -0.0065667896 -0.0065667896 9.469679e-08 2.5755816e-06 -1.7905783e-06 -5.0091295e-07 -0.0065667896 0 11886400 -0.0065667903 -0.0065667903 9.2592018e-08 2.513013e-06 -1.7469467e-06 -4.8829024e-07 -0.0065667903 0 11886500 -0.0065667909 -0.0065667909 9.0506212e-08 2.4522713e-06 -1.704614e-06 -4.7613862e-07 -0.0065667909 0 11886600 -0.0065667915 -0.0065667915 8.8441449e-08 2.3932973e-06 -1.6635366e-06 -4.6443635e-07 -0.0065667915 0 11886700 -0.0065667921 -0.0065667921 8.6399544e-08 2.336034e-06 -1.6236725e-06 -4.5316288e-07 -0.0065667921 0 11886800 -0.0065667927 -0.0065667927 8.4382094e-08 2.2804264e-06 -1.5849814e-06 -4.4229874e-07 -0.0065667927 0 11886900 -0.0065667933 -0.0065667933 8.2390492e-08 2.2264213e-06 -1.5474243e-06 -4.318255e-07 -0.0065667933 0 11887000 -0.0065667938 -0.0065667938 8.0425964e-08 2.1739673e-06 -1.5109638e-06 -4.2172564e-07 -0.0065667938 0 11887100 -0.0065667944 -0.0065667944 7.8489542e-08 2.1230148e-06 -1.4755635e-06 -4.1198265e-07 -0.0065667944 0 11887200 -0.0065667949 -0.0065667949 7.6582119e-08 2.073516e-06 -1.4411888e-06 -4.0258078e-07 -0.0065667949 0 11887300 -0.0065667955 -0.0065667955 7.4704438e-08 2.0254245e-06 -1.407806e-06 -3.9350513e-07 -0.0065667955 0 11887400 -0.006566796 -0.006566796 7.2857108e-08 1.9786956e-06 -1.3753827e-06 -3.8474157e-07 -0.006566796 0 11887500 -0.0065667965 -0.0065667965 7.1040639e-08 1.9332862e-06 -1.3438877e-06 -3.7627666e-07 -0.0065667965 0 11887600 -0.006566797 -0.006566797 6.9255416e-08 1.8891546e-06 -1.3132907e-06 -3.6809766e-07 -0.006566797 0 11887700 -0.0065667975 -0.0065667975 6.7501726e-08 1.8462605e-06 -1.2835629e-06 -3.6019245e-07 -0.0065667975 0 11887800 -0.0065667979 -0.0065667979 6.5779762e-08 1.8045649e-06 -1.254676e-06 -3.5254955e-07 -0.0065667979 0 11887900 -0.0065667984 -0.0065667984 6.4089665e-08 1.7640301e-06 -1.2266032e-06 -3.4515799e-07 -0.0065667984 0 11888000 -0.0065667989 -0.0065667989 6.2431455e-08 1.7246199e-06 -1.1993182e-06 -3.3800739e-07 -0.0065667989 0 11888100 -0.0065667993 -0.0065667993 6.0805124e-08 1.6862991e-06 -1.1727959e-06 -3.3108786e-07 -0.0065667993 0 11888200 -0.0065667998 -0.0065667998 5.9210592e-08 1.6490337e-06 -1.147012e-06 -3.2438996e-07 -0.0065667998 0 11888300 -0.0065668002 -0.0065668002 5.7647722e-08 1.6127909e-06 -1.121943e-06 -3.1790474e-07 -0.0065668002 0 11888400 -0.0065668006 -0.0065668006 5.6116323e-08 1.5775389e-06 -1.0975663e-06 -3.1162369e-07 -0.0065668006 0 11888500 -0.006566801 -0.006566801 5.461617e-08 1.5432471e-06 -1.07386e-06 -3.0553865e-07 -0.006566801 0 11888600 -0.0065668015 -0.0065668015 5.3147001e-08 1.5098859e-06 -1.050803e-06 -2.996419e-07 -0.0065668015 0 11888700 -0.0065668019 -0.0065668019 5.1708501e-08 1.4774265e-06 -1.0283749e-06 -2.9392605e-07 -0.0065668019 0 11888800 -0.0065668023 -0.0065668023 5.0300347e-08 1.4458412e-06 -1.006556e-06 -2.8838407e-07 -0.0065668023 0 11888900 -0.0065668027 -0.0065668027 4.8922181e-08 1.4151032e-06 -9.8532741e-07 -2.8300924e-07 -0.0065668027 0 11889000 -0.0065668031 -0.0065668031 4.7573608e-08 1.3851866e-06 -9.6467061e-07 -2.7779517e-07 -0.0065668031 0 11889100 -0.0065668035 -0.0065668035 4.6254239e-08 1.3560664e-06 -9.4456792e-07 -2.7273572e-07 -0.0065668035 0 11889200 -0.0065668038 -0.0065668038 4.4963641e-08 1.3277182e-06 -9.250022e-07 -2.6782507e-07 -0.0065668038 0 11889300 -0.0065668042 -0.0065668042 4.3701378e-08 1.3001187e-06 -9.0595688e-07 -2.6305765e-07 -0.0065668042 0 11889400 -0.0065668046 -0.0065668046 4.2467003e-08 1.2732451e-06 -8.8741597e-07 -2.5842814e-07 -0.0065668046 0 11889500 -0.006566805 -0.006566805 4.1260056e-08 1.2470756e-06 -8.6936398e-07 -2.5393143e-07 -0.006566805 0 11889600 -0.0065668053 -0.0065668053 4.0080059e-08 1.2215888e-06 -8.5178597e-07 -2.4956268e-07 -0.0065668053 0 11889700 -0.0065668057 -0.0065668057 3.8926541e-08 1.1967644e-06 -8.3466752e-07 -2.4531722e-07 -0.0065668057 0 11889800 -0.006566806 -0.006566806 3.7799021e-08 1.1725823e-06 -8.1799463e-07 -2.4119061e-07 -0.006566806 0 11889900 -0.0065668064 -0.0065668064 3.6697006e-08 1.1490234e-06 -8.0175382e-07 -2.3717859e-07 -0.0065668064 0 11890000 -0.0065668067 -0.0065668067 3.5620018e-08 1.1260692e-06 -7.8593202e-07 -2.3327709e-07 -0.0065668067 0 11890100 -0.0065668071 -0.0065668071 3.4567553e-08 1.1037015e-06 -7.7051662e-07 -2.2948219e-07 -0.0065668071 0 11890200 -0.0065668074 -0.0065668074 3.3539132e-08 1.081903e-06 -7.5549541e-07 -2.2579018e-07 -0.0065668074 0 11890300 -0.0065668077 -0.0065668077 3.2534257e-08 1.0606568e-06 -7.408566e-07 -2.2219745e-07 -0.0065668077 0 11890400 -0.0065668081 -0.0065668081 3.1552444e-08 1.0399467e-06 -7.2658876e-07 -2.1870058e-07 -0.0065668081 0 11890500 -0.0065668084 -0.0065668084 3.0593216e-08 1.0197568e-06 -7.1268085e-07 -2.1529628e-07 -0.0065668084 0 11890600 -0.0065668087 -0.0065668087 2.965608e-08 1.0000718e-06 -6.9912218e-07 -2.1198139e-07 -0.0065668087 0 11890700 -0.006566809 -0.006566809 2.8740556e-08 9.8087702e-07 -6.8590244e-07 -2.0875291e-07 -0.006566809 0 11890800 -0.0065668093 -0.0065668093 2.7846184e-08 9.6215806e-07 -6.7301161e-07 -2.056079e-07 -0.0065668093 0 11890900 -0.0065668097 -0.0065668097 2.6972478e-08 9.4390107e-07 -6.6044004e-07 -2.0254359e-07 -0.0065668097 0 11891000 -0.00656681 -0.00656681 2.6118985e-08 9.2609263e-07 -6.4817835e-07 -1.9955732e-07 -0.00656681 0 11891100 -0.0065668103 -0.0065668103 2.5285254e-08 9.0871974e-07 -6.3621748e-07 -1.9664649e-07 -0.0065668103 0 11891200 -0.0065668106 -0.0065668106 2.4470818e-08 8.917698e-07 -6.2454869e-07 -1.9380866e-07 -0.0065668106 0 11891300 -0.0065668109 -0.0065668109 2.3675254e-08 8.7523065e-07 -6.1316346e-07 -1.9104143e-07 -0.0065668109 0 11891400 -0.0065668112 -0.0065668112 2.2898106e-08 8.5909046e-07 -6.020536e-07 -1.8834254e-07 -0.0065668112 0 11891500 -0.0065668115 -0.0065668115 2.2138949e-08 8.4333781e-07 -5.9121115e-07 -1.8570981e-07 -0.0065668115 0 11891600 -0.0065668118 -0.0065668118 2.139736e-08 8.2796162e-07 -5.8062843e-07 -1.8314111e-07 -0.0065668118 0 11891700 -0.0065668121 -0.0065668121 2.0672927e-08 8.1295117e-07 -5.7029796e-07 -1.8063443e-07 -0.0065668121 0 11891800 -0.0065668124 -0.0065668124 1.9965226e-08 7.9829606e-07 -5.6021255e-07 -1.7818783e-07 -0.0065668124 0 11891900 -0.0065668126 -0.0065668126 1.9273881e-08 7.8398623e-07 -5.5036519e-07 -1.7579939e-07 -0.0065668126 0 11892000 -0.0065668129 -0.0065668129 1.8598476e-08 7.7001192e-07 -5.4074912e-07 -1.7346737e-07 -0.0065668129 0 11892100 -0.0065668132 -0.0065668132 1.793864e-08 7.563637e-07 -5.3135781e-07 -1.7118997e-07 -0.0065668132 0 11892200 -0.0065668135 -0.0065668135 1.7293988e-08 7.4303239e-07 -5.2218487e-07 -1.6896555e-07 -0.0065668135 0 11892300 -0.0065668138 -0.0065668138 1.6664144e-08 7.3000913e-07 -5.1322419e-07 -1.6679251e-07 -0.0065668138 0 11892400 -0.006566814 -0.006566814 1.6048762e-08 7.1728533e-07 -5.044698e-07 -1.6466924e-07 -0.006566814 0 11892500 -0.0065668143 -0.0065668143 1.5447478e-08 7.0485265e-07 -4.9591592e-07 -1.625943e-07 -0.0065668143 0 11892600 -0.0065668146 -0.0065668146 1.4859946e-08 6.9270302e-07 -4.8755695e-07 -1.6056622e-07 -0.0065668146 0 11892700 -0.0065668149 -0.0065668149 1.428582e-08 6.808286e-07 -4.7938752e-07 -1.5858362e-07 -0.0065668149 0 11892800 -0.0065668151 -0.0065668151 1.3724777e-08 6.6922181e-07 -4.7140233e-07 -1.5664515e-07 -0.0065668151 0 11892900 -0.0065668154 -0.0065668154 1.3176484e-08 6.578753e-07 -4.6359633e-07 -1.5474952e-07 -0.0065668154 0 11893000 -0.0065668157 -0.0065668157 1.264063e-08 6.4678193e-07 -4.5596456e-07 -1.5289548e-07 -0.0065668157 0 11893100 -0.0065668159 -0.0065668159 1.2116911e-08 6.3593481e-07 -4.4850226e-07 -1.5108182e-07 -0.0065668159 0 11893200 -0.0065668162 -0.0065668162 1.1605016e-08 6.2532722e-07 -4.4120479e-07 -1.4930738e-07 -0.0065668162 0 11893300 -0.0065668164 -0.0065668164 1.1104644e-08 6.1495266e-07 -4.3406768e-07 -1.4757105e-07 -0.0065668164 0 11893400 -0.0065668167 -0.0065668167 1.0615524e-08 6.0480483e-07 -4.2708653e-07 -1.4587172e-07 -0.0065668167 0 11893500 -0.0065668169 -0.0065668169 1.0137359e-08 5.9487761e-07 -4.2025717e-07 -1.4420836e-07 -0.0065668169 0 11893600 -0.0065668172 -0.0065668172 9.6698856e-09 5.8516509e-07 -4.1357548e-07 -1.4257995e-07 -0.0065668172 0 11893700 -0.0065668174 -0.0065668174 9.2128208e-09 5.756615e-07 -4.0703751e-07 -1.4098553e-07 -0.0065668174 0 11893800 -0.0065668177 -0.0065668177 8.7659253e-09 5.663613e-07 -4.0063939e-07 -1.3942414e-07 -0.0065668177 0 11893900 -0.0065668179 -0.0065668179 8.3289216e-09 5.5725904e-07 -3.9437741e-07 -1.3789487e-07 -0.0065668179 0 11894000 -0.0065668182 -0.0065668182 7.9015707e-09 5.4834949e-07 -3.8824795e-07 -1.3639683e-07 -0.0065668182 0 11894100 -0.0065668184 -0.0065668184 7.4836319e-09 5.3962756e-07 -3.8224748e-07 -1.3492918e-07 -0.0065668184 0 11894200 -0.0065668187 -0.0065668187 7.0748703e-09 5.3108831e-07 -3.7637261e-07 -1.3349109e-07 -0.0065668187 0 11894300 -0.0065668189 -0.0065668189 6.6750583e-09 5.2272696e-07 -3.7062003e-07 -1.3208176e-07 -0.0065668189 0 11894400 -0.0065668192 -0.0065668192 6.283965e-09 5.1453884e-07 -3.6498654e-07 -1.307004e-07 -0.0065668192 0 11894500 -0.0065668194 -0.0065668194 5.9013704e-09 5.0651944e-07 -3.5946902e-07 -1.293463e-07 -0.0065668194 0 11894596 -0.0065668196 -0.0065668196 5.5418805e-09 4.9897548e-07 -3.5427852e-07 -1.2807132e-07 -0.0065668196 0 Loop time of 44.0782 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656677379538 -0.0065668196258 -0.00656681962817 Force two-norm initial, final = 1.34144e-05 1.53916e-06 Force max component initial, final = 1.08306e-05 2.49485e-07 Final line search alpha, max atom move = 1 2.49485e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92528 | 0.92528 | 0.92528 | 0.0 | 2.10 Output | 0.0034518 | 0.0034518 | 0.0034518 | 0.0 | 0.01 Modify | 0.092301 | 0.092301 | 0.092301 | 0.0 | 0.21 Other | | 3.438 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11894596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11894596 -0.0065661399 -0.0065661399 0.00097264847 -0.00040905129 0.00086554006 0.0024614566 -0.0065661399 0 11894600 -0.0065661401 -0.0065661401 0.00054569351 -0.00050035631 0.00049773118 0.0016397057 -0.0065661401 0 11894700 -0.0065661407 -0.0065661407 9.2521074e-08 6.2344318e-07 -3.8584111e-07 3.996115e-08 -0.0065661407 0 11894800 -0.0065661412 -0.0065661412 9.1347369e-08 2.1056588e-06 -1.444035e-06 -3.8758168e-07 -0.0065661412 0 11894900 -0.0065661416 -0.0065661416 8.9175266e-08 2.058495e-06 -1.4128474e-06 -3.7812184e-07 -0.0065661416 0 11895000 -0.0065661421 -0.0065661421 8.7034108e-08 2.0090236e-06 -1.3788743e-06 -3.6904698e-07 -0.0065661421 0 11895100 -0.0065661425 -0.0065661425 8.4929408e-08 1.9609806e-06 -1.3458934e-06 -3.60299e-07 -0.0065661425 0 11895200 -0.006566143 -0.006566143 8.286167e-08 1.9143304e-06 -1.3138828e-06 -3.5186262e-07 -0.006566143 0 11895300 -0.0065661434 -0.0065661434 8.0831255e-08 1.8690286e-06 -1.2828107e-06 -3.4372411e-07 -0.0065661434 0 11895400 -0.0065661438 -0.0065661438 7.8838398e-08 1.8250319e-06 -1.2526462e-06 -3.3587043e-07 -0.0065661438 0 11895500 -0.0065661442 -0.0065661442 7.6883261e-08 1.7822986e-06 -1.2233596e-06 -3.2828922e-07 -0.0065661442 0 11895600 -0.0065661446 -0.0065661446 7.49659e-08 1.7407885e-06 -1.1949221e-06 -3.2096873e-07 -0.0065661446 0 11895700 -0.006566145 -0.006566145 7.3086286e-08 1.7004627e-06 -1.167306e-06 -3.1389781e-07 -0.006566145 0 11895800 -0.0065661453 -0.0065661453 7.1244312e-08 1.6612835e-06 -1.1404847e-06 -3.0706587e-07 -0.0065661453 0 11895900 -0.0065661457 -0.0065661457 6.9439835e-08 1.6232148e-06 -1.1144324e-06 -3.0046284e-07 -0.0065661457 0 11896000 -0.0065661461 -0.0065661461 6.7672615e-08 1.5862213e-06 -1.0891243e-06 -2.9407916e-07 -0.0065661461 0 11896100 -0.0065661464 -0.0065661464 6.5942391e-08 1.5502692e-06 -1.0645363e-06 -2.8790572e-07 -0.0065661464 0 11896200 -0.0065661468 -0.0065661468 6.4248824e-08 1.5153257e-06 -1.0406453e-06 -2.8193387e-07 -0.0065661468 0 11896300 -0.0065661471 -0.0065661471 6.2591561e-08 1.481359e-06 -1.017429e-06 -2.7615537e-07 -0.0065661471 0 11896400 -0.0065661475 -0.0065661475 6.0970186e-08 1.4483387e-06 -9.9486578e-07 -2.705624e-07 -0.0065661475 0 11896500 -0.0065661478 -0.0065661478 5.9384276e-08 1.4162351e-06 -9.7293486e-07 -2.6514746e-07 -0.0065661478 0 11896600 -0.0065661481 -0.0065661481 5.7833347e-08 1.3850196e-06 -9.5161612e-07 -2.5990348e-07 -0.0065661481 0 11896700 -0.0065661485 -0.0065661485 5.6316938e-08 1.3546646e-06 -9.3089016e-07 -2.5482362e-07 -0.0065661485 0 11896800 -0.0065661488 -0.0065661488 5.4834512e-08 1.3251433e-06 -9.1073824e-07 -2.499015e-07 -0.0065661488 0 11896900 -0.0065661491 -0.0065661491 5.3385553e-08 1.2964298e-06 -8.9114226e-07 -2.4513091e-07 -0.0065661491 0 11897000 -0.0065661494 -0.0065661494 5.1969512e-08 1.2684993e-06 -8.7208474e-07 -2.4050598e-07 -0.0065661494 0 11897100 -0.0065661497 -0.0065661497 5.0585827e-08 1.2413274e-06 -8.535488e-07 -2.3602114e-07 -0.0065661497 0 11897200 -0.00656615 -0.00656615 4.9233939e-08 1.2148909e-06 -8.3551813e-07 -2.3167099e-07 -0.00656615 0 11897300 -0.0065661503 -0.0065661503 4.7913269e-08 1.1891672e-06 -8.1797697e-07 -2.2745044e-07 -0.0065661503 0 11897400 -0.0065661506 -0.0065661506 4.6623227e-08 1.1641344e-06 -8.009101e-07 -2.2335464e-07 -0.0065661506 0 11897500 -0.0065661509 -0.0065661509 4.5363231e-08 1.1397714e-06 -7.8430281e-07 -2.193789e-07 -0.0065661509 0 11897600 -0.0065661512 -0.0065661512 4.4132692e-08 1.1160577e-06 -7.6814088e-07 -2.1551878e-07 -0.0065661512 0 11897700 -0.0065661515 -0.0065661515 4.2931012e-08 1.0929736e-06 -7.5241058e-07 -2.1177002e-07 -0.0065661515 0 11897800 -0.0065661518 -0.0065661518 4.1757611e-08 1.0705e-06 -7.3709862e-07 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-1.7959207e-07 -0.0065661542 0 11898800 -0.0065661544 -0.0065661544 3.1450614e-08 8.7555108e-07 -6.0436487e-07 -1.7683437e-07 -0.0065661544 0 11898900 -0.0065661547 -0.0065661547 3.0550204e-08 8.5869437e-07 -5.9289467e-07 -1.7414908e-07 -0.0065661547 0 11899000 -0.0065661549 -0.0065661549 2.9671301e-08 8.4226171e-07 -5.8171399e-07 -1.7153381e-07 -0.0065661549 0 11899100 -0.0065661552 -0.0065661552 2.8813407e-08 8.2624061e-07 -5.7081419e-07 -1.689862e-07 -0.0065661552 0 11899200 -0.0065661554 -0.0065661554 2.7976011e-08 8.1061899e-07 -5.6018698e-07 -1.6650397e-07 -0.0065661554 0 11899300 -0.0065661556 -0.0065661556 2.7158601e-08 7.9538515e-07 -5.4982431e-07 -1.6408503e-07 -0.0065661556 0 11899400 -0.0065661559 -0.0065661559 2.6360707e-08 7.8052777e-07 -5.397184e-07 -1.6172725e-07 -0.0065661559 0 11899500 -0.0065661561 -0.0065661561 2.558184e-08 7.660359e-07 -5.2986172e-07 -1.5942866e-07 -0.0065661561 0 11899600 -0.0065661564 -0.0065661564 2.4821542e-08 7.5189891e-07 -5.2024697e-07 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-1.3931021e-07 -0.0065661584 0 11900600 -0.0065661586 -0.0065661586 1.8142594e-08 6.2793817e-07 -4.3595952e-07 -1.3755087e-07 -0.0065661586 0 11900700 -0.0065661588 -0.0065661588 1.7558111e-08 6.1709268e-07 -4.2858642e-07 -1.3583193e-07 -0.0065661588 0 11900800 -0.006566159 -0.006566159 1.6987281e-08 6.0649794e-07 -4.213839e-07 -1.341522e-07 -0.006566159 0 11900900 -0.0065661593 -0.0065661593 1.6429747e-08 5.9614691e-07 -4.1434718e-07 -1.3251049e-07 -0.0065661593 0 11901000 -0.0065661595 -0.0065661595 1.5885164e-08 5.8603278e-07 -4.0747161e-07 -1.3090567e-07 -0.0065661595 0 11901100 -0.0065661597 -0.0065661597 1.5353215e-08 5.7614896e-07 -4.0075268e-07 -1.2933664e-07 -0.0065661597 0 11901200 -0.0065661599 -0.0065661599 1.4833561e-08 5.6648907e-07 -3.9418602e-07 -1.2780236e-07 -0.0065661599 0 11901300 -0.0065661601 -0.0065661601 1.4325879e-08 5.5704687e-07 -3.8776742e-07 -1.2630182e-07 -0.0065661601 0 11901400 -0.0065661603 -0.0065661603 1.3829879e-08 5.4781641e-07 -3.8149274e-07 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-1.1295188e-07 -0.0065661621 0 11902400 -0.0065661623 -0.0065661623 9.4492081e-09 4.6595849e-07 -3.258463e-07 -1.1176457e-07 -0.0065661623 0 11902500 -0.0065661625 -0.0065661625 9.0633309e-09 4.5870896e-07 -3.2091777e-07 -1.1060119e-07 -0.0065661625 0 11902600 -0.0065661627 -0.0065661627 8.6859738e-09 4.516118e-07 -3.1609278e-07 -1.0946111e-07 -0.0065661627 0 11902700 -0.0065661629 -0.0065661629 8.3169343e-09 4.4466303e-07 -3.1136854e-07 -1.0834369e-07 -0.0065661629 0 11902800 -0.0065661631 -0.0065661631 7.9559874e-09 4.378587e-07 -3.0674241e-07 -1.0724832e-07 -0.0065661631 0 11902900 -0.0065661633 -0.0065661633 7.6029301e-09 4.3119503e-07 -3.0221181e-07 -1.0617443e-07 -0.0065661633 0 11903000 -0.0065661635 -0.0065661635 7.2575621e-09 4.2466832e-07 -2.9777422e-07 -1.0512141e-07 -0.0065661635 0 11903100 -0.0065661637 -0.0065661637 6.9196791e-09 4.1827502e-07 -2.9342722e-07 -1.0408876e-07 -0.0065661637 0 11903200 -0.0065661638 -0.0065661638 6.5890958e-09 4.1201165e-07 -2.8916845e-07 -1.0307591e-07 -0.0065661638 0 11903300 -0.006566164 -0.006566164 6.2656314e-09 4.0587486e-07 -2.8499562e-07 -1.0208234e-07 -0.006566164 0 11903400 -0.0065661642 -0.0065661642 5.9490868e-09 3.9986136e-07 -2.8090652e-07 -1.0110758e-07 -0.0065661642 0 11903500 -0.0065661644 -0.0065661644 5.6393021e-09 3.93968e-07 -2.7689898e-07 -1.0015112e-07 -0.0065661644 0 11903600 -0.0065661646 -0.0065661646 5.336106e-09 3.8819169e-07 -2.729709e-07 -9.9212474e-08 -0.0065661646 0 11903700 -0.0065661648 -0.0065661648 5.039325e-09 3.8252945e-07 -2.6912026e-07 -9.8291217e-08 -0.0065661648 0 11903800 -0.006566165 -0.006566165 4.748789e-09 3.7697836e-07 -2.6534509e-07 -9.73869e-08 -0.006566165 0 11903900 -0.0065661651 -0.0065661651 4.4643604e-09 3.7153564e-07 -2.6164348e-07 -9.6499082e-08 -0.0065661651 0 11904000 -0.0065661653 -0.0065661653 4.1858673e-09 3.6619852e-07 -2.5801356e-07 -9.5627362e-08 -0.0065661653 0 11904100 -0.0065661655 -0.0065661655 3.9131704e-09 3.6096436e-07 -2.5445352e-07 -9.4771326e-08 -0.0065661655 0 11904200 -0.0065661657 -0.0065661657 3.646119e-09 3.5583058e-07 -2.5096163e-07 -9.3930591e-08 -0.0065661657 0 11904300 -0.0065661659 -0.0065661659 3.3845742e-09 3.5079466e-07 -2.4753618e-07 -9.3104763e-08 -0.0065661659 0 11904400 -0.006566166 -0.006566166 3.1284021e-09 3.458542e-07 -2.441755e-07 -9.2293491e-08 -0.006566166 0 11904500 -0.0065661662 -0.0065661662 2.8774604e-09 3.410068e-07 -2.40878e-07 -9.1496422e-08 -0.0065661662 0 11904596 -0.0065661664 -0.0065661664 2.6413597e-09 3.3643874e-07 -2.377704e-07 -9.0744263e-08 -0.0065661664 0 Loop time of 43.9318 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656613994083 -0.00656616637001 -0.00656616637176 Force two-norm initial, final = 7.31557e-06 1.32301e-06 Force max component initial, final = 6.49748e-06 2.12775e-07 Final line search alpha, max atom move = 1 2.12775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71701 | 0.71701 | 0.71701 | 0.0 | 1.63 Output | 0.0035477 | 0.0035477 | 0.0035477 | 0.0 | 0.01 Modify | 0.051799 | 0.051799 | 0.051799 | 0.0 | 0.12 Other | | 3.35 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11904596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11904596 -0.0065663105 -0.0065663105 -0.00019453662 0.00015074873 -0.00019291835 -0.00054144024 -0.0065663105 0 11904600 -0.0065663105 -0.0065663105 -0.00010917708 0.00015318146 -0.00011662904 -0.00036408366 -0.0065663105 0 11904700 -0.0065663107 -0.0065663107 -2.0587148e-08 4.0152055e-07 -3.1656082e-07 -1.4672117e-07 -0.0065663107 0 11904800 -0.0065663108 -0.0065663108 -2.0570145e-08 -4.6166743e-09 -8.9051849e-09 -4.8188575e-08 -0.0065663108 0 11904900 -0.006566311 -0.006566311 -2.0201197e-08 -1.4890112e-09 -1.061781e-08 -4.8496771e-08 -0.006566311 0 11905000 -0.0065663112 -0.0065663112 -1.9844813e-08 2.5016832e-09 -1.3268e-08 -4.8768123e-08 -0.0065663112 0 11905100 -0.0065663113 -0.0065663113 -1.9501913e-08 6.3257252e-09 -1.5807905e-08 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-1.1755651e-08 6.3487614e-08 -5.2541363e-08 -4.6213204e-08 -0.0065663231 0 11913300 -0.0065663232 -0.0065663232 -1.1754901e-08 6.3046917e-08 -5.2229489e-08 -4.608213e-08 -0.0065663232 0 11913400 -0.0065663233 -0.0065663233 -1.1754756e-08 6.2600681e-08 -5.1913985e-08 -4.5950964e-08 -0.0065663233 0 11913500 -0.0065663235 -0.0065663235 -1.1755182e-08 6.2149254e-08 -5.1595077e-08 -4.5819723e-08 -0.0065663235 0 11913600 -0.0065663236 -0.0065663236 -1.1756171e-08 6.169291e-08 -5.1272965e-08 -4.5688459e-08 -0.0065663236 0 11913700 -0.0065663237 -0.0065663237 -1.1757679e-08 6.1231969e-08 -5.0947836e-08 -4.5557169e-08 -0.0065663237 0 11913800 -0.0065663239 -0.0065663239 -1.1759701e-08 6.0766704e-08 -5.0619894e-08 -4.5425915e-08 -0.0065663239 0 11913900 -0.006566324 -0.006566324 -1.1762207e-08 6.0297399e-08 -5.0289316e-08 -4.5294706e-08 -0.006566324 0 11914000 -0.0065663241 -0.0065663241 -1.1765184e-08 5.9824278e-08 -4.9956274e-08 -4.5163557e-08 -0.0065663241 0 11914100 -0.0065663242 -0.0065663242 -1.1768598e-08 5.9347654e-08 -4.9620944e-08 -4.5032504e-08 -0.0065663242 0 11914200 -0.0065663244 -0.0065663244 -1.1772436e-08 5.8867746e-08 -4.9283488e-08 -4.4901566e-08 -0.0065663244 0 11914300 -0.0065663245 -0.0065663245 -1.1776695e-08 5.8384763e-08 -4.8944073e-08 -4.4770774e-08 -0.0065663245 0 11914400 -0.0065663246 -0.0065663246 -1.1781337e-08 5.7898954e-08 -4.8602829e-08 -4.4640136e-08 -0.0065663246 0 11914500 -0.0065663248 -0.0065663248 -1.1786354e-08 5.741055e-08 -4.8259927e-08 -4.4509686e-08 -0.0065663248 0 11914596 -0.0065663249 -0.0065663249 -1.1791502e-08 5.6939417e-08 -4.7929292e-08 -4.4384632e-08 -0.0065663249 0 Loop time of 43.8011 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656631049359 -0.00656632487252 -0.00656632487379 Force two-norm initial, final = 2.03305e-06 1.12608e-06 Force max component initial, final = 1.42932e-06 1.89707e-07 Final line search alpha, max atom move = 1 1.89707e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0962 | 1.0962 | 1.0962 | 0.0 | 2.50 Output | 0.0034664 | 0.0034664 | 0.0034664 | 0.0 | 0.01 Modify | 0.088231 | 0.088231 | 0.088231 | 0.0 | 0.20 Other | | 3.264 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11914596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11914596 -0.0065670136 -0.0065670136 -0.00095404841 0.00115886 -0.0012239665 -0.0027970387 -0.0065670136 0 11914600 -0.0065670139 -0.0065670139 -0.00053555462 0.0010785042 -0.00079615915 -0.0018890089 -0.0065670139 0 11914700 -0.0065670145 -0.0065670145 -1.7722944e-07 8.7196744e-07 -1.0237846e-06 -3.7987117e-07 -0.0065670145 0 11914800 -0.0065670148 -0.0065670148 -1.7512459e-07 -1.9010062e-06 1.2647654e-06 1.1086699e-07 -0.0065670148 0 11914900 -0.0065670151 -0.0065670151 -1.7014313e-07 -1.8574727e-06 1.238515e-06 1.0852834e-07 -0.0065670151 0 11915000 -0.0065670155 -0.0065670155 -1.6534133e-07 -1.8080518e-06 1.2056544e-06 1.0637341e-07 -0.0065670155 0 11915100 -0.0065670158 -0.0065670158 -1.6072131e-07 -1.7600737e-06 1.1737235e-06 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-4.9402536e-09 -0.0065670291 0 11923300 -0.0065670293 -0.0065670293 -3.5541275e-08 -2.8308737e-07 1.8186239e-07 -5.3988429e-09 -0.0065670293 0 11923400 -0.0065670294 -0.0065670294 -3.5179143e-08 -2.783694e-07 1.7867774e-07 -5.8457724e-09 -0.0065670294 0 11923500 -0.0065670295 -0.0065670295 -3.4825921e-08 -2.737692e-07 1.7557276e-07 -6.2813236e-09 -0.0065670295 0 11923600 -0.0065670296 -0.0065670296 -3.448136e-08 -2.6928354e-07 1.7254525e-07 -6.7057961e-09 -0.0065670296 0 11923700 -0.0065670297 -0.0065670297 -3.4145206e-08 -2.6490921e-07 1.6959308e-07 -7.1194806e-09 -0.0065670297 0 11923800 -0.0065670299 -0.0065670299 -3.3817219e-08 -2.6064317e-07 1.6671415e-07 -7.5226362e-09 -0.0065670299 0 11923900 -0.00656703 -0.00656703 -3.3497154e-08 -2.5648239e-07 1.6390645e-07 -7.9155217e-09 -0.00656703 0 11924000 -0.0065670301 -0.0065670301 -3.318479e-08 -2.52424e-07 1.6116802e-07 -8.2983953e-09 -0.0065670301 0 11924100 -0.0065670302 -0.0065670302 -3.287991e-08 -2.4846516e-07 1.5849697e-07 -8.6715414e-09 -0.0065670302 0 11924200 -0.0065670303 -0.0065670303 -3.2582297e-08 -2.4460315e-07 1.5589144e-07 -9.0351868e-09 -0.0065670303 0 11924300 -0.0065670305 -0.0065670305 -3.2291753e-08 -2.4083532e-07 1.5334963e-07 -9.3895681e-09 -0.0065670305 0 11924400 -0.0065670306 -0.0065670306 -3.2008056e-08 -2.3715908e-07 1.5086983e-07 -9.73492e-09 -0.0065670306 0 11924500 -0.0065670307 -0.0065670307 -3.1731042e-08 -2.3357196e-07 1.4845033e-07 -1.0071494e-08 -0.0065670307 0 11924596 -0.0065670308 -0.0065670308 -3.1471214e-08 -2.302099e-07 1.4618281e-07 -1.0386546e-08 -0.0065670308 0 Loop time of 43.9081 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656701361409 -0.00656703081794 -0.00656703081913 Force two-norm initial, final = 8.8324e-06 1.0922e-06 Force max component initial, final = 7.38366e-06 1.69554e-07 Final line search alpha, max atom move = 1 1.69554e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97127 | 0.97127 | 0.97127 | 0.0 | 2.21 Output | 0.0034823 | 0.0034823 | 0.0034823 | 0.0 | 0.01 Modify | 0.047701 | 0.047701 | 0.047701 | 0.0 | 0.11 Other | | 3.647 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11924596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11924596 -0.0065682084 -0.0065682084 -0.0016313837 0.0021374313 -0.0022186274 -0.0048129548 -0.0065682084 0 11924600 -0.0065682091 -0.0065682091 -0.0009160199 0.001967659 -0.0014623063 -0.0032534123 -0.0065682091 0 11924700 -0.0065682109 -0.0065682109 -3.4506605e-07 1.7253104e-06 -1.9735264e-06 -7.8698214e-07 -0.0065682109 0 11924800 -0.0065682118 -0.0065682118 -3.3994576e-07 -3.3680666e-06 2.268276e-06 7.9953346e-08 -0.0065682118 0 11924900 -0.0065682127 -0.0065682127 -3.2948954e-07 -3.2972011e-06 2.2261822e-06 8.2550285e-08 -0.0065682127 0 11925000 -0.0065682136 -0.0065682136 -3.1944837e-07 -3.2151173e-06 2.1716819e-06 8.5090225e-08 -0.0065682136 0 11925100 -0.0065682144 -0.0065682144 -3.0982024e-07 -3.1353225e-06 2.1186169e-06 8.7244823e-08 -0.0065682144 0 11925200 -0.0065682152 -0.0065682152 -3.0058512e-07 -3.0577871e-06 2.0669894e-06 8.9042359e-08 -0.0065682152 0 11925300 -0.0065682159 -0.0065682159 -2.9172406e-07 -2.9824446e-06 2.016761e-06 9.0511483e-08 -0.0065682159 0 11925400 -0.0065682166 -0.0065682166 -2.8321911e-07 -2.9092304e-06 1.9678942e-06 9.1678818e-08 -0.0065682166 0 11925500 -0.0065682173 -0.0065682173 -2.750533e-07 -2.8380816e-06 1.9203525e-06 9.256915e-08 -0.0065682173 0 11925600 -0.006568218 -0.006568218 -2.6721059e-07 -2.7689373e-06 1.8741e-06 9.3205476e-08 -0.006568218 0 11925700 -0.0065682186 -0.0065682186 -2.5967577e-07 -2.7017384e-06 1.8291019e-06 9.3609236e-08 -0.0065682186 0 11925800 -0.0065682193 -0.0065682193 -2.5243447e-07 -2.6364277e-06 1.785324e-06 9.3800292e-08 -0.0065682193 0 11925900 -0.0065682198 -0.0065682198 -2.4547307e-07 -2.5729495e-06 1.7427332e-06 9.3797112e-08 -0.0065682198 0 11926000 -0.0065682204 -0.0065682204 -2.3877866e-07 -2.5112498e-06 1.7012969e-06 9.3616863e-08 -0.0065682204 0 11926100 -0.006568221 -0.006568221 -2.3233904e-07 -2.4512763e-06 1.6609837e-06 9.3275459e-08 -0.006568221 0 11926200 -0.0065682215 -0.0065682215 -2.261426e-07 -2.3929782e-06 1.6217627e-06 9.2787688e-08 -0.0065682215 0 11926300 -0.006568222 -0.006568222 -2.2017839e-07 -2.3363062e-06 1.5836038e-06 9.2167238e-08 -0.006568222 0 11926400 -0.0065682225 -0.0065682225 -2.1443596e-07 -2.2812125e-06 1.5464777e-06 9.1426825e-08 -0.0065682225 0 11926500 -0.006568223 -0.006568223 -2.0890547e-07 -2.2276507e-06 1.5103561e-06 9.0578226e-08 -0.006568223 0 11926600 -0.0065682235 -0.0065682235 -2.0357752e-07 -2.1755759e-06 1.475211e-06 8.9632348e-08 -0.0065682235 0 11926700 -0.0065682239 -0.0065682239 -1.9844323e-07 -2.1249444e-06 1.4410155e-06 8.8599303e-08 -0.0065682239 0 11926800 -0.0065682244 -0.0065682244 -1.9349414e-07 -2.0757139e-06 1.4077431e-06 8.7488435e-08 -0.0065682244 0 11926900 -0.0065682248 -0.0065682248 -1.8872224e-07 -2.0278433e-06 1.3753682e-06 8.6308385e-08 -0.0065682248 0 11927000 -0.0065682252 -0.0065682252 -1.841199e-07 -1.9812927e-06 1.3438658e-06 8.5067156e-08 -0.0065682252 0 11927100 -0.0065682256 -0.0065682256 -1.7967988e-07 -1.9360235e-06 1.3132117e-06 8.3772135e-08 -0.0065682256 0 11927200 -0.006568226 -0.006568226 -1.753953e-07 -1.8919981e-06 1.2833821e-06 8.2430135e-08 -0.006568226 0 11927300 -0.0065682264 -0.0065682264 -1.712596e-07 -1.8491803e-06 1.2543541e-06 8.1047458e-08 -0.0065682264 0 11927400 -0.0065682268 -0.0065682268 -1.6726657e-07 -1.8075347e-06 1.2261051e-06 7.9629896e-08 -0.0065682268 0 11927500 -0.0065682272 -0.0065682272 -1.6341027e-07 -1.7670271e-06 1.1986135e-06 7.8182778e-08 -0.0065682272 0 11927600 -0.0065682275 -0.0065682275 -1.5968507e-07 -1.7276243e-06 1.171858e-06 7.6711041e-08 -0.0065682275 0 11927700 -0.0065682279 -0.0065682279 -1.560856e-07 -1.689294e-06 1.145818e-06 7.5219193e-08 -0.0065682279 0 11927800 -0.0065682282 -0.0065682282 -1.5260673e-07 -1.652005e-06 1.1204735e-06 7.3711393e-08 -0.0065682282 0 11927900 -0.0065682285 -0.0065682285 -1.4924361e-07 -1.6157271e-06 1.0958048e-06 7.219145e-08 -0.0065682285 0 11928000 -0.0065682288 -0.0065682288 -1.4599157e-07 -1.5804307e-06 1.0717931e-06 7.0662858e-08 -0.0065682288 0 11928100 -0.0065682292 -0.0065682292 -1.4284622e-07 -1.5460874e-06 1.0484199e-06 6.9128796e-08 -0.0065682292 0 11928200 -0.0065682295 -0.0065682295 -1.398033e-07 -1.5126694e-06 1.0256673e-06 6.759221e-08 -0.0065682295 0 11928300 -0.0065682298 -0.0065682298 -1.3685882e-07 -1.48015e-06 1.0035178e-06 6.6055743e-08 -0.0065682298 0 11928400 -0.0065682301 -0.0065682301 -1.3400891e-07 -1.4485031e-06 9.8195454e-07 6.4521831e-08 -0.0065682301 0 11928500 -0.0065682304 -0.0065682304 -1.3124992e-07 -1.4177034e-06 9.6096096e-07 6.2992698e-08 -0.0065682304 0 11928600 -0.0065682307 -0.0065682307 -1.2857834e-07 -1.3877264e-06 9.405211e-07 6.1470321e-08 -0.0065682307 0 11928700 -0.0065682309 -0.0065682309 -1.2599083e-07 -1.3585484e-06 9.2061937e-07 5.9956527e-08 -0.0065682309 0 11928800 -0.0065682312 -0.0065682312 -1.234842e-07 -1.3301462e-06 9.0124066e-07 5.8452969e-08 -0.0065682312 0 11928900 -0.0065682315 -0.0065682315 -1.2105539e-07 -1.3024976e-06 8.8237027e-07 5.69611e-08 -0.0065682315 0 11929000 -0.0065682317 -0.0065682317 -1.1870149e-07 -1.2755807e-06 8.6399393e-07 5.5482251e-08 -0.0065682317 0 11929100 -0.006568232 -0.006568232 -1.1641971e-07 -1.2493745e-06 8.4609776e-07 5.4017626e-08 -0.006568232 0 11929200 -0.0065682323 -0.0065682323 -1.1420738e-07 -1.2238587e-06 8.2866826e-07 5.2568264e-08 -0.0065682323 0 11929300 -0.0065682325 -0.0065682325 -1.1206195e-07 -1.1990133e-06 8.1169235e-07 5.1135101e-08 -0.0065682325 0 11929400 -0.0065682328 -0.0065682328 -1.0998096e-07 -1.1748192e-06 7.951573e-07 4.9718994e-08 -0.0065682328 0 11929500 -0.006568233 -0.006568233 -1.0796209e-07 -1.1512576e-06 7.7905073e-07 4.8320625e-08 -0.006568233 0 11929600 -0.0065682333 -0.0065682333 -1.0600309e-07 -1.1283106e-06 7.6336064e-07 4.6940664e-08 -0.0065682333 0 11929700 -0.0065682335 -0.0065682335 -1.0410182e-07 -1.1059605e-06 7.4807537e-07 4.5579642e-08 -0.0065682335 0 11929800 -0.0065682337 -0.0065682337 -1.0225623e-07 -1.0841903e-06 7.3318357e-07 4.4238019e-08 -0.0065682337 0 11929900 -0.006568234 -0.006568234 -1.0046433e-07 -1.0629834e-06 7.1867424e-07 4.2916199e-08 -0.006568234 0 11930000 -0.0065682342 -0.0065682342 -9.8724258e-08 -1.0423239e-06 7.0453667e-07 4.1614488e-08 -0.0065682342 0 11930100 -0.0065682344 -0.0065682344 -9.7034181e-08 -1.0221962e-06 6.9076049e-07 4.0333179e-08 -0.0065682344 0 11930200 -0.0065682346 -0.0065682346 -9.5392371e-08 -1.0025852e-06 6.7733559e-07 3.9072442e-08 -0.0065682346 0 11930300 -0.0065682349 -0.0065682349 -9.3797161e-08 -9.8347613e-07 6.6425218e-07 3.7832459e-08 -0.0065682349 0 11930400 -0.0065682351 -0.0065682351 -9.2246944e-08 -9.6485491e-07 6.5150076e-07 3.6613323e-08 -0.0065682351 0 11930500 -0.0065682353 -0.0065682353 -9.0740191e-08 -9.4670771e-07 6.3907204e-07 3.5415098e-08 -0.0065682353 0 11930600 -0.0065682355 -0.0065682355 -8.9275429e-08 -9.2902117e-07 6.2695709e-07 3.4237802e-08 -0.0065682355 0 11930700 -0.0065682357 -0.0065682357 -8.7851241e-08 -9.1178228e-07 6.1514714e-07 3.3081417e-08 -0.0065682357 0 11930800 -0.0065682359 -0.0065682359 -8.6466268e-08 -8.9497845e-07 6.0363374e-07 3.1945903e-08 -0.0065682359 0 11930900 -0.0065682361 -0.0065682361 -8.5119191e-08 -8.7859745e-07 5.9240869e-07 3.0831187e-08 -0.0065682361 0 11931000 -0.0065682364 -0.0065682364 -8.3808769e-08 -8.6262741e-07 5.8146396e-07 2.9737145e-08 -0.0065682364 0 11931100 -0.0065682366 -0.0065682366 -8.2533778e-08 -8.4705683e-07 5.7079183e-07 2.8663666e-08 -0.0065682366 0 11931200 -0.0065682368 -0.0065682368 -8.129307e-08 -8.3187452e-07 5.6038472e-07 2.7610582e-08 -0.0065682368 0 11931300 -0.006568237 -0.006568237 -8.0085523e-08 -8.1706964e-07 5.5023535e-07 2.6577725e-08 -0.006568237 0 11931400 -0.0065682372 -0.0065682372 -7.8910057e-08 -8.0263168e-07 5.4033659e-07 2.5564917e-08 -0.0065682372 0 11931500 -0.0065682374 -0.0065682374 -7.776564e-08 -7.8855042e-07 5.3068155e-07 2.4571948e-08 -0.0065682374 0 11931600 -0.0065682376 -0.0065682376 -7.6651284e-08 -7.7481594e-07 5.2126352e-07 2.3598562e-08 -0.0065682376 0 11931700 -0.0065682377 -0.0065682377 -7.5566009e-08 -7.6141862e-07 5.12076e-07 2.2644591e-08 -0.0065682377 0 11931800 -0.0065682379 -0.0065682379 -7.4508912e-08 -7.4834913e-07 5.0311265e-07 2.1709738e-08 -0.0065682379 0 11931900 -0.0065682381 -0.0065682381 -7.3479091e-08 -7.355984e-07 4.9436735e-07 2.0793779e-08 -0.0065682381 0 11932000 -0.0065682383 -0.0065682383 -7.2475704e-08 -7.2315764e-07 4.8583411e-07 1.9896412e-08 -0.0065682383 0 11932100 -0.0065682385 -0.0065682385 -7.1497911e-08 -7.1101832e-07 4.7750716e-07 1.9017421e-08 -0.0065682385 0 11932200 -0.0065682387 -0.0065682387 -7.0544914e-08 -6.9917211e-07 4.6938087e-07 1.8156503e-08 -0.0065682387 0 11932300 -0.0065682389 -0.0065682389 -6.9615959e-08 -6.8761102e-07 4.6144977e-07 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1.0478301e-08 -0.0065682405 0 11933300 -0.0065682407 -0.0065682407 -6.1497743e-08 -5.8606963e-07 3.9177924e-07 9.7971664e-09 -0.0065682407 0 11933400 -0.0065682408 -0.0065682408 -6.078963e-08 -5.7717606e-07 3.8567654e-07 9.1306349e-09 -0.0065682408 0 11933500 -0.006568241 -0.006568241 -6.0098197e-08 -5.684875e-07 3.7971451e-07 8.4784002e-09 -0.006568241 0 11933600 -0.0065682412 -0.0065682412 -5.9422959e-08 -5.5999849e-07 3.7388941e-07 7.8402039e-09 -0.0065682412 0 11933700 -0.0065682413 -0.0065682413 -5.8763446e-08 -5.5170369e-07 3.681976e-07 7.2157422e-09 -0.0065682413 0 11933800 -0.0065682415 -0.0065682415 -5.8119214e-08 -5.4359793e-07 3.6263555e-07 6.6047404e-09 -0.0065682415 0 11933900 -0.0065682417 -0.0065682417 -5.7489813e-08 -5.3567621e-07 3.5719983e-07 6.0069372e-09 -0.0065682417 0 11934000 -0.0065682419 -0.0065682419 -5.6874814e-08 -5.2793361e-07 3.5188712e-07 5.4220509e-09 -0.0065682419 0 11934100 -0.006568242 -0.006568242 -5.6273825e-08 -5.2036543e-07 3.4669414e-07 4.8498116e-09 -0.006568242 0 11934200 -0.0065682422 -0.0065682422 -5.5686437e-08 -5.1296705e-07 3.4161779e-07 4.2899441e-09 -0.0065682422 0 11934300 -0.0065682424 -0.0065682424 -5.5112277e-08 -5.0573402e-07 3.3665498e-07 3.7422035e-09 -0.0065682424 0 11934400 -0.0065682425 -0.0065682425 -5.4550954e-08 -4.9866195e-07 3.3180276e-07 3.2063285e-09 -0.0065682425 0 11934500 -0.0065682427 -0.0065682427 -5.4002129e-08 -4.9174668e-07 3.2705823e-07 2.6820695e-09 -0.0065682427 0 11934596 -0.0065682428 -0.0065682428 -5.3486691e-08 -4.8525172e-07 3.2260219e-07 2.1894608e-09 -0.0065682428 0 Loop time of 43.8372 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656820841281 -0.00656824283998 -0.00656824284161 Force two-norm initial, final = 1.54148e-05 1.27755e-06 Force max component initial, final = 1.27045e-05 1.94217e-07 Final line search alpha, max atom move = 1 1.94217e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.807 | 39.807 | 39.807 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0203 | 1.0203 | 1.0203 | 0.0 | 2.33 Output | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 0.01 Modify | 0.010964 | 0.010964 | 0.010964 | 0.0 | 0.03 Other | | 2.995 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11934596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11934596 -0.0065698129 -0.0065698129 -0.0021655762 0.003080648 -0.003165502 -0.0064118744 -0.0065698129 0 11934600 -0.0065698142 -0.0065698142 -0.0012161929 0.0028059753 -0.0021170675 -0.0043374864 -0.0065698142 0 11934700 -0.0065698176 -0.0065698176 -4.8256214e-07 3.1743941e-06 -3.3126234e-06 -1.3094572e-06 -0.0065698176 0 11934800 -0.0065698193 -0.0065698193 -4.7475808e-07 -4.1726398e-06 2.8619932e-06 -1.1362765e-07 -0.0065698193 0 11934900 -0.006569821 -0.006569821 -4.594829e-07 -4.0917374e-06 2.8149039e-06 -1.0161523e-07 -0.006569821 0 11935000 -0.0065698226 -0.0065698226 -4.4485204e-07 -3.9939455e-06 2.7495297e-06 -9.0140263e-08 -0.0065698226 0 11935100 -0.0065698241 -0.0065698241 -4.3085738e-07 -3.8987887e-06 2.6857689e-06 -7.9552273e-08 -0.0065698241 0 11935200 -0.0065698256 -0.0065698256 -4.1746664e-07 -3.8062464e-06 2.6236406e-06 -6.9794141e-08 -0.0065698256 0 11935300 -0.006569827 -0.006569827 -4.0464925e-07 -3.7162439e-06 2.5631057e-06 -6.0809537e-08 -0.006569827 0 11935400 -0.0065698284 -0.0065698284 -3.9237639e-07 -3.6287084e-06 2.5041251e-06 -5.2545843e-08 -0.0065698284 0 11935500 -0.0065698297 -0.0065698297 -3.806208e-07 -3.5435694e-06 2.4466608e-06 -4.4953805e-08 -0.0065698297 0 11935600 -0.0065698309 -0.0065698309 -3.6935678e-07 -3.4607583e-06 2.3906754e-06 -3.7987416e-08 -0.0065698309 0 11935700 -0.0065698321 -0.0065698321 -3.5856002e-07 -3.3802086e-06 2.3361322e-06 -3.1603659e-08 -0.0065698321 0 11935800 -0.0065698333 -0.0065698333 -3.4820755e-07 -3.3018555e-06 2.2829951e-06 -2.5762286e-08 -0.0065698333 0 11935900 -0.0065698344 -0.0065698344 -3.382777e-07 -3.2256363e-06 2.2312289e-06 -2.0425741e-08 -0.0065698344 0 11936000 -0.0065698355 -0.0065698355 -3.2874992e-07 -3.1514898e-06 2.1807989e-06 -1.5558867e-08 -0.0065698355 0 11936100 -0.0065698365 -0.0065698365 -3.1960483e-07 -3.079357e-06 2.1316714e-06 -1.1128825e-08 -0.0065698365 0 11936200 -0.0065698375 -0.0065698375 -3.1082408e-07 -3.0091803e-06 2.083813e-06 -7.1049801e-09 -0.0065698375 0 11936300 -0.0065698385 -0.0065698385 -3.023903e-07 -2.9409037e-06 2.0371914e-06 -3.4586185e-09 -0.0065698385 0 11936400 -0.0065698395 -0.0065698395 -2.9428708e-07 -2.8744731e-06 1.9917748e-06 -1.629805e-10 -0.0065698395 0 11936500 -0.0065698404 -0.0065698404 -2.8649884e-07 -2.8098357e-06 1.9475322e-06 2.8069689e-09 -0.0065698404 0 11936600 -0.0065698413 -0.0065698413 -2.7901089e-07 -2.7469404e-06 1.9044331e-06 5.4745914e-09 -0.0065698413 0 11936700 -0.0065698421 -0.0065698421 -2.7180928e-07 -2.6857375e-06 1.862448e-06 7.8617081e-09 -0.0065698421 0 11936800 -0.0065698429 -0.0065698429 -2.6488079e-07 -2.6261787e-06 1.8215477e-06 9.9886936e-09 -0.0065698429 0 11936900 -0.0065698437 -0.0065698437 -2.5821291e-07 -2.5682172e-06 1.7817039e-06 1.1874601e-08 -0.0065698437 0 11937000 -0.0065698445 -0.0065698445 -2.5179377e-07 -2.5118076e-06 1.7428891e-06 1.3537162e-08 -0.0065698445 0 11937100 -0.0065698453 -0.0065698453 -2.4561213e-07 -2.4569055e-06 1.7050761e-06 1.4992995e-08 -0.0065698453 0 11937200 -0.006569846 -0.006569846 -2.3965732e-07 -2.403468e-06 1.6682385e-06 1.625756e-08 -0.006569846 0 11937300 -0.0065698467 -0.0065698467 -2.3391923e-07 -2.3514537e-06 1.6323507e-06 1.7345292e-08 -0.0065698467 0 11937400 -0.0065698474 -0.0065698474 -2.2838825e-07 -2.3008219e-06 1.5973875e-06 1.8269677e-08 -0.0065698474 0 11937500 -0.0065698481 -0.0065698481 -2.2305526e-07 -2.2515334e-06 1.5633243e-06 1.9043278e-08 -0.0065698481 0 11937600 -0.0065698487 -0.0065698487 -2.1791163e-07 -2.2035501e-06 1.5301374e-06 1.9677803e-08 -0.0065698487 0 11937700 -0.0065698494 -0.0065698494 -2.1294912e-07 -2.1568348e-06 1.4978033e-06 2.0184198e-08 -0.0065698494 0 11937800 -0.00656985 -0.00656985 -2.0815994e-07 -2.1113518e-06 1.4662993e-06 2.0572632e-08 -0.00656985 0 11937900 -0.0065698506 -0.0065698506 -2.0353668e-07 -2.067066e-06 1.4356033e-06 2.0852603e-08 -0.0065698506 0 11938000 -0.0065698512 -0.0065698512 -1.9907227e-07 -2.0239435e-06 1.4056937e-06 2.1032969e-08 -0.0065698512 0 11938100 -0.0065698518 -0.0065698518 -1.9476e-07 -1.9819514e-06 1.3765494e-06 2.112196e-08 -0.0065698518 0 11938200 -0.0065698524 -0.0065698524 -1.9059353e-07 -1.9410578e-06 1.34815e-06 2.1127248e-08 -0.0065698524 0 11938300 -0.0065698529 -0.0065698529 -1.8656677e-07 -1.9012316e-06 1.3204753e-06 2.1055977e-08 -0.0065698529 0 11938400 -0.0065698535 -0.0065698535 -1.8267395e-07 -1.8624426e-06 1.293506e-06 2.0914803e-08 -0.0065698535 0 11938500 -0.006569854 -0.006569854 -1.7890958e-07 -1.8246617e-06 1.2672231e-06 2.0709888e-08 -0.006569854 0 11938600 -0.0065698545 -0.0065698545 -1.7526842e-07 -1.7878603e-06 1.241608e-06 2.0447019e-08 -0.0065698545 0 11938700 -0.006569855 -0.006569855 -1.7174551e-07 -1.752011e-06 1.216643e-06 2.0131525e-08 -0.006569855 0 11938800 -0.0065698555 -0.0065698555 -1.6833607e-07 -1.7170869e-06 1.1923103e-06 1.9768384e-08 -0.0065698555 0 11938900 -0.006569856 -0.006569856 -1.6503562e-07 -1.683062e-06 1.1685929e-06 1.9362181e-08 -0.006569856 0 11939000 -0.0065698565 -0.0065698565 -1.618398e-07 -1.649911e-06 1.1454744e-06 1.891725e-08 -0.0065698565 0 11939100 -0.006569857 -0.006569857 -1.5874452e-07 -1.6176095e-06 1.1229384e-06 1.8437545e-08 -0.006569857 0 11939200 -0.0065698574 -0.0065698574 -1.5574585e-07 -1.5861336e-06 1.1009693e-06 1.7926773e-08 -0.0065698574 0 11939300 -0.0065698579 -0.0065698579 -1.5284006e-07 -1.5554602e-06 1.0795517e-06 1.7388324e-08 -0.0065698579 0 11939400 -0.0065698583 -0.0065698583 -1.5002356e-07 -1.5255669e-06 1.0586708e-06 1.6825407e-08 -0.0065698583 0 11939500 -0.0065698588 -0.0065698588 -1.4729293e-07 -1.4964318e-06 1.0383121e-06 1.6240959e-08 -0.0065698588 0 11939600 -0.0065698592 -0.0065698592 -1.4464494e-07 -1.4680338e-06 1.0184614e-06 1.5637669e-08 -0.0065698592 0 11939700 -0.0065698596 -0.0065698596 -1.4207645e-07 -1.4403524e-06 9.99105e-07 1.5018076e-08 -0.0065698596 0 11939800 -0.00656986 -0.00656986 -1.3958451e-07 -1.4133676e-06 9.8022961e-07 1.4384492e-08 -0.00656986 0 11939900 -0.0065698605 -0.0065698605 -1.3716626e-07 -1.3870601e-06 9.618222e-07 1.3739077e-08 -0.0065698605 0 11940000 -0.0065698609 -0.0065698609 -1.3481898e-07 -1.3614109e-06 9.4387015e-07 1.3083804e-08 -0.0065698609 0 11940100 -0.0065698613 -0.0065698613 -1.3254009e-07 -1.3364019e-06 9.2636114e-07 1.2420475e-08 -0.0065698613 0 11940200 -0.0065698617 -0.0065698617 -1.3032708e-07 -1.3120153e-06 9.0928323e-07 1.1750814e-08 -0.0065698617 0 11940300 -0.006569862 -0.006569862 -1.2817757e-07 -1.2882338e-06 8.9262479e-07 1.1076346e-08 -0.006569862 0 11940400 -0.0065698624 -0.0065698624 -1.2608929e-07 -1.2650409e-06 8.763745e-07 1.0398491e-08 -0.0065698624 0 11940500 -0.0065698628 -0.0065698628 -1.2406005e-07 -1.2424201e-06 8.6052137e-07 9.7185689e-09 -0.0065698628 0 11940600 -0.0065698632 -0.0065698632 -1.2208777e-07 -1.2203558e-06 8.4505469e-07 9.0377655e-09 -0.0065698632 0 11940700 -0.0065698635 -0.0065698635 -1.2017044e-07 -1.1988326e-06 8.2996407e-07 8.357172e-09 -0.0065698635 0 11940800 -0.0065698639 -0.0065698639 -1.1830614e-07 -1.1778356e-06 8.1523939e-07 7.6777995e-09 -0.0065698639 0 11940900 -0.0065698643 -0.0065698643 -1.1649303e-07 -1.1573505e-06 8.008708e-07 7.000563e-09 -0.0065698643 0 11941000 -0.0065698646 -0.0065698646 -1.1472935e-07 -1.1373631e-06 7.8684875e-07 6.3262952e-09 -0.0065698646 0 11941100 -0.006569865 -0.006569865 -1.130134e-07 -1.1178599e-06 7.7316392e-07 5.6557415e-09 -0.006569865 0 11941200 -0.0065698653 -0.0065698653 -1.1134357e-07 -1.0988276e-06 7.5980729e-07 4.9895945e-09 -0.0065698653 0 11941300 -0.0065698657 -0.0065698657 -1.0971829e-07 -1.0802534e-06 7.4677005e-07 4.3284644e-09 -0.0065698657 0 11941400 -0.006569866 -0.006569866 -1.0813605e-07 -1.0621248e-06 7.3404367e-07 3.6729399e-09 -0.006569866 0 11941500 -0.0065698663 -0.0065698663 -1.0659544e-07 -1.0444297e-06 7.2161982e-07 3.0235008e-09 -0.0065698663 0 11941600 -0.0065698667 -0.0065698667 -1.0509508e-07 -1.0271562e-06 7.0949041e-07 2.3805883e-09 -0.0065698667 0 11941700 -0.006569867 -0.006569867 -1.0363363e-07 -1.0102931e-06 6.9764761e-07 1.744616e-09 -0.006569867 0 11941800 -0.0065698673 -0.0065698673 -1.0220981e-07 -9.9382916e-07 6.8608377e-07 1.115963e-09 -0.0065698673 0 11941900 -0.0065698676 -0.0065698676 -1.0082242e-07 -9.7775361e-07 6.7479144e-07 4.9490388e-10 -0.0065698676 0 11942000 -0.0065698679 -0.0065698679 -9.9470265e-08 -9.6205598e-07 6.6376344e-07 -1.182622e-10 -0.0065698679 0 11942100 -0.0065698683 -0.0065698683 -9.8152212e-08 -9.4672609e-07 6.5299273e-07 -7.2328317e-10 -0.0065698683 0 11942200 -0.0065698686 -0.0065698686 -9.6867184e-08 -9.3175406e-07 6.4247249e-07 -1.3199788e-09 -0.0065698686 0 11942300 -0.0065698689 -0.0065698689 -9.5614123e-08 -9.171303e-07 6.3219609e-07 -1.9081566e-09 -0.0065698689 0 11942400 -0.0065698692 -0.0065698692 -9.439202e-08 -9.0284547e-07 6.2215707e-07 -2.4876657e-09 -0.0065698692 0 11942500 -0.0065698695 -0.0065698695 -9.3199914e-08 -8.8889053e-07 6.1234918e-07 -3.0583943e-09 -0.0065698695 0 11942600 -0.0065698698 -0.0065698698 -9.2036863e-08 -8.7525667e-07 6.0276631e-07 -3.6202305e-09 -0.0065698698 0 11942700 -0.0065698701 -0.0065698701 -9.0901972e-08 -8.6193534e-07 5.9340252e-07 -4.1731031e-09 -0.0065698701 0 11942800 -0.0065698704 -0.0065698704 -8.9794363e-08 -8.4891822e-07 5.8425209e-07 -4.7169577e-09 -0.0065698704 0 11942900 -0.0065698707 -0.0065698707 -8.8713214e-08 -8.3619728e-07 5.753094e-07 -5.2517539e-09 -0.0065698707 0 11943000 -0.006569871 -0.006569871 -8.7657712e-08 -8.2376465e-07 5.6656899e-07 -5.7774752e-09 -0.006569871 0 11943100 -0.0065698713 -0.0065698713 -8.6627081e-08 -8.1161272e-07 5.5802559e-07 -6.2941147e-09 -0.0065698713 0 11943200 -0.0065698715 -0.0065698715 -8.5620569e-08 -7.997341e-07 5.4967406e-07 -6.8016633e-09 -0.0065698715 0 11943300 -0.0065698718 -0.0065698718 -8.4637461e-08 -7.8812159e-07 5.4150936e-07 -7.3001596e-09 -0.0065698718 0 11943400 -0.0065698721 -0.0065698721 -8.3677066e-08 -7.7676821e-07 5.3352667e-07 -7.7896521e-09 -0.0065698721 0 11943500 -0.0065698724 -0.0065698724 -8.2738691e-08 -7.6566716e-07 5.2572124e-07 -8.2701496e-09 -0.0065698724 0 11943600 -0.0065698727 -0.0065698727 -8.1821713e-08 -7.5481186e-07 5.1808847e-07 -8.7417505e-09 -0.0065698727 0 11943700 -0.0065698729 -0.0065698729 -8.0925487e-08 -7.441959e-07 5.1062391e-07 -9.2044741e-09 -0.0065698729 0 11943800 -0.0065698732 -0.0065698732 -8.0049423e-08 -7.3381304e-07 5.0332319e-07 -9.6584257e-09 -0.0065698732 0 11943900 -0.0065698735 -0.0065698735 -7.9192932e-08 -7.2365723e-07 4.961821e-07 -1.0103663e-08 -0.0065698735 0 11944000 -0.0065698738 -0.0065698738 -7.8355439e-08 -7.1372257e-07 4.8919653e-07 -1.0540275e-08 -0.0065698738 0 11944100 -0.006569874 -0.006569874 -7.7536419e-08 -7.0400339e-07 4.823625e-07 -1.0968367e-08 -0.006569874 0 11944200 -0.0065698743 -0.0065698743 -7.6735337e-08 -6.9449409e-07 4.7567609e-07 -1.1388011e-08 -0.0065698743 0 11944300 -0.0065698746 -0.0065698746 -7.5951688e-08 -6.8518929e-07 4.6913356e-07 -1.1799338e-08 -0.0065698746 0 11944400 -0.0065698748 -0.0065698748 -7.5184967e-08 -6.7608372e-07 4.6273123e-07 -1.2202415e-08 -0.0065698748 0 11944500 -0.0065698751 -0.0065698751 -7.4434715e-08 -6.671723e-07 4.5646553e-07 -1.2597372e-08 -0.0065698751 0 11944596 -0.0065698753 -0.0065698753 -7.3729544e-08 -6.5879538e-07 4.5057576e-07 -1.2969004e-08 -0.0065698753 0 Loop time of 43.7368 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656981287125 -0.0065698753354 -0.00656987533799 Force two-norm initial, final = 2.10056e-05 1.61124e-06 Force max component initial, final = 1.69233e-05 3.09179e-07 Final line search alpha, max atom move = 1 3.09179e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.293 | 39.293 | 39.293 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0263 | 1.0263 | 1.0263 | 0.0 | 2.35 Output | 0.019714 | 0.019714 | 0.019714 | 0.0 | 0.05 Modify | 0.031068 | 0.031068 | 0.031068 | 0.0 | 0.07 Other | | 3.367 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11944596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11944596 -0.006571691 -0.006571691 -0.0024859816 0.0039747166 -0.0040455713 -0.00738709 -0.006571691 0 11944600 -0.0065716929 -0.0065716929 -0.0013962754 0.0035703124 -0.0027579962 -0.0050011423 -0.0065716929 0 11944700 -0.0065716978 -0.0065716978 -5.4813551e-07 5.3250743e-06 -5.1461023e-06 -1.8233784e-06 -0.0065716978 0 11944800 -0.0065717003 -0.0065717003 -5.3934742e-07 -4.1548443e-06 2.9252532e-06 -3.8845116e-07 -0.0065717003 0 11944900 -0.0065717027 -0.0065717027 -5.2150991e-07 -4.0830039e-06 2.8851308e-06 -3.6665666e-07 -0.0065717027 0 11945000 -0.006571705 -0.006571705 -5.0445798e-07 -3.9883861e-06 2.8209237e-06 -3.4591153e-07 -0.006571705 0 11945100 -0.0065717073 -0.0065717073 -4.8817936e-07 -3.8962513e-06 2.7582038e-06 -3.2649058e-07 -0.0065717073 0 11945200 -0.0065717094 -0.0065717094 -4.7263361e-07 -3.8066001e-06 2.697013e-06 -3.0831376e-07 -0.0065717094 0 11945300 -0.0065717115 -0.0065717115 -4.577825e-07 -3.7193625e-06 2.637318e-06 -2.91303e-07 -0.0065717115 0 11945400 -0.0065717134 -0.0065717134 -4.4359e-07 -3.6344704e-06 2.5790855e-06 -2.7538511e-07 -0.0065717134 0 11945500 -0.0065717153 -0.0065717153 -4.3002209e-07 -3.5518577e-06 2.5222829e-06 -2.6049144e-07 -0.0065717153 0 11945600 -0.0065717172 -0.0065717172 -4.1704666e-07 -3.4714602e-06 2.4668778e-06 -2.465576e-07 -0.0065717172 0 11945700 -0.0065717189 -0.0065717189 -4.0463346e-07 -3.3932155e-06 2.4128384e-06 -2.3352328e-07 -0.0065717189 0 11945800 -0.0065717207 -0.0065717207 -3.9275388e-07 -3.3170629e-06 2.3601332e-06 -2.2133186e-07 -0.0065717207 0 11945900 -0.0065717223 -0.0065717223 -3.8138094e-07 -3.2429437e-06 2.3087312e-06 -2.0993032e-07 -0.0065717223 0 11946000 -0.0065717239 -0.0065717239 -3.7048915e-07 -3.1708005e-06 2.258602e-06 -1.992689e-07 -0.0065717239 0 11946100 -0.0065717254 -0.0065717254 -3.6005442e-07 -3.1005779e-06 2.2097156e-06 -1.8930094e-07 -0.0065717254 0 11946200 -0.0065717269 -0.0065717269 -3.5005403e-07 -3.0322218e-06 2.1620425e-06 -1.7998274e-07 -0.0065717269 0 11946300 -0.0065717284 -0.0065717284 -3.4046647e-07 -2.9656798e-06 2.1155536e-06 -1.7127324e-07 -0.0065717284 0 11946400 -0.0065717298 -0.0065717298 -3.3127144e-07 -2.900901e-06 2.0702207e-06 -1.6313403e-07 -0.0065717298 0 11946500 -0.0065717311 -0.0065717311 -3.2244973e-07 -2.8378358e-06 2.0260156e-06 -1.5552905e-07 -0.0065717311 0 11946600 -0.0065717324 -0.0065717324 -3.1398319e-07 -2.7764362e-06 1.9829111e-06 -1.4842446e-07 -0.0065717324 0 11946700 -0.0065717337 -0.0065717337 -3.0585464e-07 -2.7166555e-06 1.9408801e-06 -1.4178859e-07 -0.0065717337 0 11946800 -0.0065717349 -0.0065717349 -2.9804784e-07 -2.6584482e-06 1.8998964e-06 -1.3559172e-07 -0.0065717349 0 11946900 -0.0065717361 -0.0065717361 -2.9054743e-07 -2.6017704e-06 1.8599341e-06 -1.2980598e-07 -0.0065717361 0 11947000 -0.0065717373 -0.0065717373 -2.8333885e-07 -2.5465792e-06 1.8209679e-06 -1.2440522e-07 -0.0065717373 0 11947100 -0.0065717384 -0.0065717384 -2.7640832e-07 -2.492833e-06 1.782973e-06 -1.1936495e-07 -0.0065717384 0 11947200 -0.0065717395 -0.0065717395 -2.6974283e-07 -2.4404913e-06 1.7459251e-06 -1.1466221e-07 -0.0065717395 0 11947300 -0.0065717406 -0.0065717406 -2.6333001e-07 -2.389515e-06 1.7098004e-06 -1.1027546e-07 -0.0065717406 0 11947400 -0.0065717417 -0.0065717417 -2.5715817e-07 -2.3398659e-06 1.6745759e-06 -1.0618449e-07 -0.0065717417 0 11947500 -0.0065717427 -0.0065717427 -2.5121622e-07 -2.2915068e-06 1.6402286e-06 -1.023704e-07 -0.0065717427 0 11947600 -0.0065717437 -0.0065717437 -2.4549365e-07 -2.2444019e-06 1.6067364e-06 -9.8815418e-08 -0.0065717437 0 11947700 -0.0065717446 -0.0065717446 -2.399805e-07 -2.1985162e-06 1.5740776e-06 -9.55029e-08 -0.0065717446 0 11947800 -0.0065717456 -0.0065717456 -2.3466735e-07 -2.1538157e-06 1.5422309e-06 -9.2417273e-08 -0.0065717456 0 11947900 -0.0065717465 -0.0065717465 -2.2954519e-07 -2.1102673e-06 1.5111756e-06 -8.9543886e-08 -0.0065717465 0 11948000 -0.0065717474 -0.0065717474 -2.2460557e-07 -2.0678391e-06 1.4808914e-06 -8.6869052e-08 -0.0065717474 0 11948100 -0.0065717483 -0.0065717483 -2.198404e-07 -2.0264998e-06 1.4513586e-06 -8.4379919e-08 -0.0065717483 0 11948200 -0.0065717492 -0.0065717492 -2.1524199e-07 -1.9862193e-06 1.4225577e-06 -8.2064408e-08 -0.0065717492 0 11948300 -0.00657175 -0.00657175 -2.1080313e-07 -1.9469681e-06 1.39447e-06 -7.9911284e-08 -0.00657175 0 11948400 -0.0065717508 -0.0065717508 -2.0651688e-07 -1.9087177e-06 1.367077e-06 -7.7909926e-08 -0.0065717508 0 11948500 -0.0065717516 -0.0065717516 -2.0237667e-07 -1.8714403e-06 1.3403607e-06 -7.6050435e-08 -0.0065717516 0 11948600 -0.0065717524 -0.0065717524 -1.9837629e-07 -1.8351091e-06 1.3143037e-06 -7.4323506e-08 -0.0065717524 0 11948700 -0.0065717532 -0.0065717532 -1.9450979e-07 -1.7996977e-06 1.2888888e-06 -7.2720427e-08 -0.0065717532 0 11948800 -0.006571754 -0.006571754 -1.9077155e-07 -1.7651808e-06 1.2640992e-06 -7.1233057e-08 -0.006571754 0 11948900 -0.0065717547 -0.0065717547 -1.871562e-07 -1.7315338e-06 1.2399189e-06 -6.9853723e-08 -0.0065717547 0 11949000 -0.0065717555 -0.0065717555 -1.8365865e-07 -1.6987325e-06 1.2163318e-06 -6.8575278e-08 -0.0065717555 0 11949100 -0.0065717562 -0.0065717562 -1.8027403e-07 -1.6667536e-06 1.1933225e-06 -6.7390991e-08 -0.0065717562 0 11949200 -0.0065717569 -0.0065717569 -1.7699774e-07 -1.6355746e-06 1.170876e-06 -6.6294579e-08 -0.0065717569 0 11949300 -0.0065717576 -0.0065717576 -1.7382537e-07 -1.6051734e-06 1.1489775e-06 -6.5280158e-08 -0.0065717576 0 11949400 -0.0065717583 -0.0065717583 -1.7075274e-07 -1.5755287e-06 1.1276127e-06 -6.4342215e-08 -0.0065717583 0 11949500 -0.0065717589 -0.0065717589 -1.6777585e-07 -1.5466196e-06 1.1067676e-06 -6.3475564e-08 -0.0065717589 0 11949600 -0.0065717596 -0.0065717596 -1.6489089e-07 -1.518426e-06 1.0864287e-06 -6.2675369e-08 -0.0065717596 0 11949700 -0.0065717602 -0.0065717602 -1.6209425e-07 -1.4909283e-06 1.0665826e-06 -6.1937085e-08 -0.0065717602 0 11949800 -0.0065717609 -0.0065717609 -1.5938247e-07 -1.4641074e-06 1.0472165e-06 -6.12565e-08 -0.0065717609 0 11949900 -0.0065717615 -0.0065717615 -1.5675225e-07 -1.4379449e-06 1.0283178e-06 -6.0629629e-08 -0.0065717615 0 11950000 -0.0065717621 -0.0065717621 -1.5420043e-07 -1.4124228e-06 1.0098742e-06 -6.0052726e-08 -0.0065717621 0 11950100 -0.0065717627 -0.0065717627 -1.5172403e-07 -1.3875236e-06 9.9187383e-07 -5.9522339e-08 -0.0065717627 0 11950200 -0.0065717633 -0.0065717633 -1.4932017e-07 -1.3632303e-06 9.7430501e-07 -5.90352e-08 -0.0065717633 0 11950300 -0.0065717639 -0.0065717639 -1.4698613e-07 -1.3395266e-06 9.5715645e-07 -5.8588268e-08 -0.0065717639 0 11950400 -0.0065717645 -0.0065717645 -1.4471927e-07 -1.3163963e-06 9.4041713e-07 -5.8178675e-08 -0.0065717645 0 11950500 -0.0065717651 -0.0065717651 -1.4251711e-07 -1.2938239e-06 9.2407631e-07 -5.7803765e-08 -0.0065717651 0 11950600 -0.0065717657 -0.0065717657 -1.4037725e-07 -1.2717943e-06 9.0812354e-07 -5.7461034e-08 -0.0065717657 0 11950700 -0.0065717662 -0.0065717662 -1.3829742e-07 -1.2502928e-06 8.9254867e-07 -5.7148164e-08 -0.0065717662 0 11950800 -0.0065717668 -0.0065717668 -1.3627542e-07 -1.2293051e-06 8.7734178e-07 -5.6862945e-08 -0.0065717668 0 11950900 -0.0065717673 -0.0065717673 -1.3430919e-07 -1.2088174e-06 8.6249323e-07 -5.6603365e-08 -0.0065717673 0 11951000 -0.0065717679 -0.0065717679 -1.323967e-07 -1.1888163e-06 8.4799367e-07 -5.6367501e-08 -0.0065717679 0 11951100 -0.0065717684 -0.0065717684 -1.3053606e-07 -1.1692885e-06 8.3383393e-07 -5.6153568e-08 -0.0065717684 0 11951200 -0.0065717689 -0.0065717689 -1.2872544e-07 -1.1502215e-06 8.2000513e-07 -5.595992e-08 -0.0065717689 0 11951300 -0.0065717695 -0.0065717695 -1.2696306e-07 -1.1316028e-06 8.0649864e-07 -5.5784987e-08 -0.0065717695 0 11951400 -0.00657177 -0.00657177 -1.2524727e-07 -1.1134205e-06 7.9330602e-07 -5.5627328e-08 -0.00657177 0 11951500 -0.0065717705 -0.0065717705 -1.2357645e-07 -1.0956629e-06 7.8041909e-07 -5.5485578e-08 -0.0065717705 0 11951600 -0.006571771 -0.006571771 -1.2194905e-07 -1.0783186e-06 7.6782988e-07 -5.5358467e-08 -0.006571771 0 11951700 -0.0065717715 -0.0065717715 -1.203636e-07 -1.0613766e-06 7.5553062e-07 -5.5244828e-08 -0.0065717715 0 11951800 -0.006571772 -0.006571772 -1.1881868e-07 -1.0448262e-06 7.4351377e-07 -5.5143555e-08 -0.006571772 0 11951900 -0.0065717725 -0.0065717725 -1.1731292e-07 -1.0286571e-06 7.3177199e-07 -5.5053624e-08 -0.0065717725 0 11952000 -0.006571773 -0.006571773 -1.1584503e-07 -1.0128591e-06 7.2029812e-07 -5.4974068e-08 -0.006571773 0 11952100 -0.0065717735 -0.0065717735 -1.1441374e-07 -9.9742242e-07 7.090852e-07 -5.4904006e-08 -0.0065717735 0 11952200 -0.0065717739 -0.0065717739 -1.1301786e-07 -9.8233748e-07 6.9812649e-07 -5.4842603e-08 -0.0065717739 0 11952300 -0.0065717744 -0.0065717744 -1.1165623e-07 -9.6759499e-07 6.8741538e-07 -5.4789087e-08 -0.0065717744 0 11952400 -0.0065717749 -0.0065717749 -1.1032774e-07 -9.5318596e-07 6.7694549e-07 -5.4742739e-08 -0.0065717749 0 11952500 -0.0065717753 -0.0065717753 -1.0903132e-07 -9.3910164e-07 6.6671056e-07 -5.4702894e-08 -0.0065717753 0 11952600 -0.0065717758 -0.0065717758 -1.0776595e-07 -9.2533348e-07 6.5670454e-07 -5.4668918e-08 -0.0065717758 0 11952700 -0.0065717763 -0.0065717763 -1.0653064e-07 -9.1187322e-07 6.4692152e-07 -5.4640242e-08 -0.0065717763 0 11952800 -0.0065717767 -0.0065717767 -1.0532445e-07 -8.9871282e-07 6.3735579e-07 -5.4616315e-08 -0.0065717767 0 11952900 -0.0065717772 -0.0065717772 -1.0414646e-07 -8.8584444e-07 6.2800174e-07 -5.4596661e-08 -0.0065717772 0 11953000 -0.0065717776 -0.0065717776 -1.0299579e-07 -8.7326052e-07 6.1885394e-07 -5.4580799e-08 -0.0065717776 0 11953100 -0.006571778 -0.006571778 -1.0187161e-07 -8.6095363e-07 6.099071e-07 -5.4568297e-08 -0.006571778 0 11953200 -0.0065717785 -0.0065717785 -1.0077309e-07 -8.4891661e-07 6.0115611e-07 -5.4558765e-08 -0.0065717785 0 11953300 -0.0065717789 -0.0065717789 -9.9699455e-08 -8.3714247e-07 5.9259594e-07 -5.4551834e-08 -0.0065717789 0 11953400 -0.0065717793 -0.0065717793 -9.8649961e-08 -8.2562443e-07 5.8422172e-07 -5.4547173e-08 -0.0065717793 0 11953500 -0.0065717798 -0.0065717798 -9.7623867e-08 -8.1435588e-07 5.7602873e-07 -5.4544452e-08 -0.0065717798 0 11953600 -0.0065717802 -0.0065717802 -9.662049e-08 -8.0333044e-07 5.6801236e-07 -5.4543393e-08 -0.0065717802 0 11953700 -0.0065717806 -0.0065717806 -9.5639131e-08 -7.9254182e-07 5.6016813e-07 -5.4543694e-08 -0.0065717806 0 11953800 -0.006571781 -0.006571781 -9.4679163e-08 -7.81984e-07 5.5249166e-07 -5.4545151e-08 -0.006571781 0 11953900 -0.0065717814 -0.0065717814 -9.3739964e-08 -7.716511e-07 5.4497873e-07 -5.4547524e-08 -0.0065717814 0 11954000 -0.0065717818 -0.0065717818 -9.2820909e-08 -7.6153735e-07 5.3762522e-07 -5.4550591e-08 -0.0065717818 0 11954100 -0.0065717822 -0.0065717822 -9.1921421e-08 -7.516372e-07 5.304271e-07 -5.4554166e-08 -0.0065717822 0 11954200 -0.0065717826 -0.0065717826 -9.1040943e-08 -7.4194523e-07 5.2338047e-07 -5.4558071e-08 -0.0065717826 0 11954300 -0.006571783 -0.006571783 -9.0178929e-08 -7.3245615e-07 5.1648152e-07 -5.4562152e-08 -0.006571783 0 11954400 -0.0065717834 -0.0065717834 -8.9334849e-08 -7.2316487e-07 5.0972656e-07 -5.4566236e-08 -0.0065717834 0 11954500 -0.0065717838 -0.0065717838 -8.8508211e-08 -7.140664e-07 5.0311199e-07 -5.4570224e-08 -0.0065717838 0 11954596 -0.0065717842 -0.0065717842 -8.7730586e-08 -7.0550877e-07 4.9689084e-07 -5.4573829e-08 -0.0065717842 0 Loop time of 43.7161 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657169095667 -0.00657178421299 -0.00657178421691 Force two-norm initial, final = 2.51229e-05 1.97905e-06 Force max component initial, final = 1.94945e-05 4.09097e-07 Final line search alpha, max atom move = 1 4.09097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.283 | 39.283 | 39.283 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0363 | 1.0363 | 1.0363 | 0.0 | 2.37 Output | 0.044253 | 0.044253 | 0.044253 | 0.0 | 0.10 Modify | 0.031232 | 0.031232 | 0.031232 | 0.0 | 0.07 Other | | 3.322 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11954596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11954596 -0.0065736342 -0.0065736342 -0.0025087105 0.0047899074 -0.0048257431 -0.0074902957 -0.0065736342 0 11954600 -0.0065736365 -0.0065736365 -0.0014091079 0.0042219169 -0.0033735879 -0.0050756528 -0.0065736365 0 11954700 -0.0065736423 -0.0065736423 -5.1195853e-07 8.0772039e-06 -7.4733604e-06 -2.1397191e-06 -0.0065736423 0 11954800 -0.0065736452 -0.0065736452 -5.0498727e-07 -3.3023476e-06 2.400775e-06 -6.133893e-07 -0.0065736452 0 11954900 -0.006573648 -0.006573648 -4.8815818e-07 -3.2571132e-06 2.3791049e-06 -5.8646627e-07 -0.006573648 0 11955000 -0.0065736506 -0.0065736506 -4.7209441e-07 -3.1833341e-06 2.3279586e-06 -5.6090773e-07 -0.0065736506 0 11955100 -0.0065736532 -0.0065736532 -4.5678521e-07 -3.1114556e-06 2.2779207e-06 -5.3682069e-07 -0.0065736532 0 11955200 -0.0065736557 -0.0065736557 -4.4219019e-07 -3.0415078e-06 2.2290569e-06 -5.1411968e-07 -0.0065736557 0 11955300 -0.006573658 -0.006573658 -4.2827119e-07 -2.9734359e-06 2.1813441e-06 -4.9272174e-07 -0.006573658 0 11955400 -0.0065736603 -0.0065736603 -4.1499225e-07 -2.9071864e-06 2.1347586e-06 -4.72549e-07 -0.0065736603 0 11955500 -0.0065736626 -0.0065736626 -4.0231944e-07 -2.8427074e-06 2.0892774e-06 -4.5352828e-07 -0.0065736626 0 11955600 -0.0065736647 -0.0065736647 -3.9022081e-07 -2.7799487e-06 2.0448771e-06 -4.3559086e-07 -0.0065736647 0 11955700 -0.0065736668 -0.0065736668 -3.7866619e-07 -2.7188613e-06 2.0015349e-06 -4.1867217e-07 -0.0065736668 0 11955800 -0.0065736688 -0.0065736688 -3.6762717e-07 -2.6593979e-06 1.959228e-06 -4.0271162e-07 -0.0065736688 0 11955900 -0.0065736708 -0.0065736708 -3.5707688e-07 -2.6015125e-06 1.9179341e-06 -3.8765219e-07 -0.0065736708 0 11956000 -0.0065736726 -0.0065736726 -3.4699004e-07 -2.5451605e-06 1.8776307e-06 -3.7344041e-07 -0.0065736726 0 11956100 -0.0065736745 -0.0065736745 -3.3734274e-07 -2.4902983e-06 1.8382961e-06 -3.6002597e-07 -0.0065736745 0 11956200 -0.0065736762 -0.0065736762 -3.2811245e-07 -2.4368842e-06 1.7999084e-06 -3.4736164e-07 -0.0065736762 0 11956300 -0.006573678 -0.006573678 -3.1927787e-07 -2.384877e-06 1.7624464e-06 -3.3540302e-07 -0.006573678 0 11956400 -0.0065736796 -0.0065736796 -3.1081891e-07 -2.3342373e-06 1.7258889e-06 -3.2410842e-07 -0.0065736796 0 11956500 -0.0065736812 -0.0065736812 -3.0271659e-07 -2.2849264e-06 1.6902153e-06 -3.1343863e-07 -0.0065736812 0 11956600 -0.0065736828 -0.0065736828 -2.9495299e-07 -2.2369071e-06 1.655405e-06 -3.0335683e-07 -0.0065736828 0 11956700 -0.0065736844 -0.0065736844 -2.8751115e-07 -2.190143e-06 1.6214379e-06 -2.9382838e-07 -0.0065736844 0 11956800 -0.0065736858 -0.0065736858 -2.8037509e-07 -2.1445989e-06 1.5882944e-06 -2.8482075e-07 -0.0065736858 0 11956900 -0.0065736873 -0.0065736873 -2.7352967e-07 -2.1002406e-06 1.555955e-06 -2.7630339e-07 -0.0065736873 0 11957000 -0.0065736887 -0.0065736887 -2.6696059e-07 -2.0570349e-06 1.5244006e-06 -2.682475e-07 -0.0065736887 0 11957100 -0.0065736901 -0.0065736901 -2.6065435e-07 -2.0149494e-06 1.4936125e-06 -2.606261e-07 -0.0065736901 0 11957200 -0.0065736914 -0.0065736914 -2.5459815e-07 -1.9739529e-06 1.4635723e-06 -2.5341377e-07 -0.0065736914 0 11957300 -0.0065736928 -0.0065736928 -2.487799e-07 -1.934015e-06 1.434262e-06 -2.4658663e-07 -0.0065736928 0 11957400 -0.006573694 -0.006573694 -2.4318816e-07 -1.8951061e-06 1.4056639e-06 -2.4012223e-07 -0.006573694 0 11957500 -0.0065736953 -0.0065736953 -2.378121e-07 -1.8571975e-06 1.3777607e-06 -2.3399945e-07 -0.0065736953 0 11957600 -0.0065736965 -0.0065736965 -2.3264147e-07 -1.8202614e-06 1.3505355e-06 -2.2819845e-07 -0.0065736965 0 11957700 -0.0065736977 -0.0065736977 -2.2766659e-07 -1.7842707e-06 1.3239715e-06 -2.2270055e-07 -0.0065736977 0 11957800 -0.0065736989 -0.0065736989 -2.2287825e-07 -1.7491991e-06 1.2980526e-06 -2.1748821e-07 -0.0065736989 0 11957900 -0.0065737 -0.0065737 -2.1826776e-07 -1.7150211e-06 1.2727627e-06 -2.125449e-07 -0.0065737 0 11958000 -0.0065737011 -0.0065737011 -2.1382688e-07 -1.681712e-06 1.2480864e-06 -2.0785511e-07 -0.0065737011 0 11958100 -0.0065737022 -0.0065737022 -2.095478e-07 -1.6492475e-06 1.2240083e-06 -2.0340423e-07 -0.0065737022 0 11958200 -0.0065737033 -0.0065737033 -2.0542312e-07 -1.6176044e-06 1.2005136e-06 -1.9917853e-07 -0.0065737033 0 11958300 -0.0065737044 -0.0065737044 -2.0144582e-07 -1.58676e-06 1.1775876e-06 -1.9516507e-07 -0.0065737044 0 11958400 -0.0065737054 -0.0065737054 -1.9760924e-07 -1.5566922e-06 1.1552161e-06 -1.913517e-07 -0.0065737054 0 11958500 -0.0065737064 -0.0065737064 -1.9390707e-07 -1.5273794e-06 1.1333852e-06 -1.8772698e-07 -0.0065737064 0 11958600 -0.0065737074 -0.0065737074 -1.9033333e-07 -1.4988011e-06 1.1120812e-06 -1.8428015e-07 -0.0065737074 0 11958700 -0.0065737084 -0.0065737084 -1.8688234e-07 -1.4709368e-06 1.0912909e-06 -1.8100109e-07 -0.0065737084 0 11958800 -0.0065737094 -0.0065737094 -1.835487e-07 -1.4437671e-06 1.0710012e-06 -1.7788025e-07 -0.0065737094 0 11958900 -0.0065737103 -0.0065737103 -1.8032729e-07 -1.4172727e-06 1.0511995e-06 -1.7490869e-07 -0.0065737103 0 11959000 -0.0065737112 -0.0065737112 -1.7721326e-07 -1.3914352e-06 1.0318734e-06 -1.7207795e-07 -0.0065737112 0 11959100 -0.0065737122 -0.0065737122 -1.7420196e-07 -1.3662365e-06 1.0130107e-06 -1.6938008e-07 -0.0065737122 0 11959200 -0.0065737131 -0.0065737131 -1.7128905e-07 -1.3416593e-06 9.9459979e-07 -1.6680765e-07 -0.0065737131 0 11959300 -0.0065737139 -0.0065737139 -1.6847031e-07 -1.3176864e-06 9.7662904e-07 -1.6435356e-07 -0.0065737139 0 11959400 -0.0065737148 -0.0065737148 -1.6574181e-07 -1.2943014e-06 9.5908722e-07 -1.6201123e-07 -0.0065737148 0 11959500 -0.0065737157 -0.0065737157 -1.6309977e-07 -1.2714883e-06 9.4196339e-07 -1.5977441e-07 -0.0065737157 0 11959600 -0.0065737165 -0.0065737165 -1.605406e-07 -1.2492315e-06 9.2524686e-07 -1.576372e-07 -0.0065737165 0 11959700 -0.0065737173 -0.0065737173 -1.5806088e-07 -1.2275157e-06 9.089272e-07 -1.5559411e-07 -0.0065737173 0 11959800 -0.0065737182 -0.0065737182 -1.5565738e-07 -1.2063265e-06 8.9299424e-07 -1.5363991e-07 -0.0065737182 0 11959900 -0.006573719 -0.006573719 -1.53327e-07 -1.1856494e-06 8.7743806e-07 -1.5176971e-07 -0.006573719 0 11960000 -0.0065737198 -0.0065737198 -1.510668e-07 -1.1654705e-06 8.6224898e-07 -1.4997886e-07 -0.0065737198 0 11960100 -0.0065737206 -0.0065737206 -1.4887397e-07 -1.1457765e-06 8.4741761e-07 -1.4826304e-07 -0.0065737206 0 11960200 -0.0065737213 -0.0065737213 -1.4674585e-07 -1.1265541e-06 8.3293475e-07 -1.4661815e-07 -0.0065737213 0 11960300 -0.0065737221 -0.0065737221 -1.4467989e-07 -1.1077908e-06 8.1879143e-07 -1.4504032e-07 -0.0065737221 0 11960400 -0.0065737229 -0.0065737229 -1.4267366e-07 -1.089474e-06 8.0497894e-07 -1.4352592e-07 -0.0065737229 0 11960500 -0.0065737236 -0.0065737236 -1.4072485e-07 -1.0715918e-06 7.9148879e-07 -1.4207151e-07 -0.0065737236 0 11960600 -0.0065737244 -0.0065737244 -1.3883124e-07 -1.0541325e-06 7.7831268e-07 -1.4067386e-07 -0.0065737244 0 11960700 -0.0065737251 -0.0065737251 -1.3699075e-07 -1.0370848e-06 7.6544253e-07 -1.3932994e-07 -0.0065737251 0 11960800 -0.0065737258 -0.0065737258 -1.3520136e-07 -1.0204377e-06 7.5287048e-07 -1.3803688e-07 -0.0065737258 0 11960900 -0.0065737265 -0.0065737265 -1.3346114e-07 -1.0041803e-06 7.4058887e-07 -1.3679197e-07 -0.0065737265 0 11961000 -0.0065737272 -0.0065737272 -1.3176827e-07 -9.8830241e-07 7.2859027e-07 -1.3559266e-07 -0.0065737272 0 11961100 -0.0065737279 -0.0065737279 -1.3012099e-07 -9.7279378e-07 7.1686736e-07 -1.3443654e-07 -0.0065737279 0 11961200 -0.0065737286 -0.0065737286 -1.2851765e-07 -9.5764464e-07 7.0541307e-07 -1.3332138e-07 -0.0065737286 0 11961300 -0.0065737293 -0.0065737293 -1.2695663e-07 -9.4284542e-07 6.9422052e-07 -1.32245e-07 -0.0065737293 0 11961400 -0.00657373 -0.00657373 -1.2543642e-07 -9.2838682e-07 6.83283e-07 -1.3120542e-07 -0.00657373 0 11961500 -0.0065737307 -0.0065737307 -1.2395554e-07 -9.1425986e-07 6.7259395e-07 -1.3020071e-07 -0.0065737307 0 11961600 -0.0065737313 -0.0065737313 -1.2251261e-07 -9.0045573e-07 6.6214701e-07 -1.292291e-07 -0.0065737313 0 11961700 -0.006573732 -0.006573732 -1.2110629e-07 -8.8696594e-07 6.5193598e-07 -1.2828891e-07 -0.006573732 0 11961800 -0.0065737326 -0.0065737326 -1.1973529e-07 -8.7378218e-07 6.4195481e-07 -1.273785e-07 -0.0065737326 0 11961900 -0.0065737333 -0.0065737333 -1.183984e-07 -8.6089642e-07 6.3219764e-07 -1.2649641e-07 -0.0065737333 0 11962000 -0.0065737339 -0.0065737339 -1.1709443e-07 -8.4830083e-07 6.2265874e-07 -1.256412e-07 -0.0065737339 0 11962100 -0.0065737345 -0.0065737345 -1.1582227e-07 -8.359878e-07 6.1333253e-07 -1.2481154e-07 -0.0065737345 0 11962200 -0.0065737352 -0.0065737352 -1.1458083e-07 -8.2394995e-07 6.0421358e-07 -1.2400614e-07 -0.0065737352 0 11962300 -0.0065737358 -0.0065737358 -1.133691e-07 -8.1218009e-07 5.9529664e-07 -1.2322384e-07 -0.0065737358 0 11962400 -0.0065737364 -0.0065737364 -1.1218606e-07 -8.0067123e-07 5.8657653e-07 -1.2246348e-07 -0.0065737364 0 11962500 -0.006573737 -0.006573737 -1.1103079e-07 -7.894166e-07 5.7804825e-07 -1.2172403e-07 -0.006573737 0 11962600 -0.0065737376 -0.0065737376 -1.0990236e-07 -7.7840958e-07 5.6970695e-07 -1.2100446e-07 -0.0065737376 0 11962700 -0.0065737382 -0.0065737382 -1.0879991e-07 -7.6764377e-07 5.6154787e-07 -1.2030384e-07 -0.0065737382 0 11962800 -0.0065737388 -0.0065737388 -1.0772259e-07 -7.5711292e-07 5.5356639e-07 -1.1962124e-07 -0.0065737388 0 11962900 -0.0065737394 -0.0065737394 -1.066696e-07 -7.4681099e-07 5.4575802e-07 -1.1895585e-07 -0.0065737394 0 11963000 -0.00657374 -0.00657374 -1.0564017e-07 -7.3673205e-07 5.381184e-07 -1.1830685e-07 -0.00657374 0 11963100 -0.0065737406 -0.0065737406 -1.0463355e-07 -7.2687041e-07 5.3064324e-07 -1.1767347e-07 -0.0065737406 0 11963200 -0.0065737411 -0.0065737411 -1.0364903e-07 -7.1722047e-07 5.2332842e-07 -1.1705503e-07 -0.0065737411 0 11963300 -0.0065737417 -0.0065737417 -1.0268591e-07 -7.0777683e-07 5.161699e-07 -1.1645081e-07 -0.0065737417 0 11963400 -0.0065737423 -0.0065737423 -1.0174355e-07 -6.985342e-07 5.0916375e-07 -1.1586021e-07 -0.0065737423 0 11963500 -0.0065737428 -0.0065737428 -1.0082132e-07 -6.8948749e-07 5.0230614e-07 -1.1528262e-07 -0.0065737428 0 11963600 -0.0065737434 -0.0065737434 -9.9918588e-08 -6.8063169e-07 4.9559337e-07 -1.1471744e-07 -0.0065737434 0 11963700 -0.0065737439 -0.0065737439 -9.9034776e-08 -6.7196198e-07 4.8902179e-07 -1.1416414e-07 -0.0065737439 0 11963800 -0.0065737445 -0.0065737445 -9.8169321e-08 -6.6347365e-07 4.8258791e-07 -1.1362222e-07 -0.0065737445 0 11963900 -0.006573745 -0.006573745 -9.732168e-08 -6.551621e-07 4.7628827e-07 -1.1309121e-07 -0.006573745 0 11964000 -0.0065737456 -0.0065737456 -9.6491324e-08 -6.470229e-07 4.7011955e-07 -1.1257062e-07 -0.0065737456 0 11964100 -0.0065737461 -0.0065737461 -9.5677748e-08 -6.3905171e-07 4.6407848e-07 -1.1206001e-07 -0.0065737461 0 11964200 -0.0065737467 -0.0065737467 -9.4880478e-08 -6.3124433e-07 4.5816191e-07 -1.1155901e-07 -0.0065737467 0 11964300 -0.0065737472 -0.0065737472 -9.4099019e-08 -6.2359663e-07 4.5236677e-07 -1.1106719e-07 -0.0065737472 0 11964400 -0.0065737477 -0.0065737477 -9.3332942e-08 -6.1610467e-07 4.4669004e-07 -1.105842e-07 -0.0065737477 0 11964500 -0.0065737482 -0.0065737482 -9.2581802e-08 -6.0876453e-07 4.4112881e-07 -1.1010968e-07 -0.0065737482 0 11964596 -0.0065737487 -0.0065737487 -9.1874377e-08 -6.0185737e-07 4.3589606e-07 -1.0966182e-07 -0.0065737487 0 Loop time of 43.9144 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657363415012 -0.00657374873845 -0.00657374874365 Force two-norm initial, final = 2.72635e-05 2.27998e-06 Force max component initial, final = 1.97636e-05 4.77141e-07 Final line search alpha, max atom move = 1 4.77141e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96675 | 0.96675 | 0.96675 | 0.0 | 2.20 Output | 0.0034571 | 0.0034571 | 0.0034571 | 0.0 | 0.01 Modify | 0.027115 | 0.027115 | 0.027115 | 0.0 | 0.06 Other | | 3.403 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11964596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11964596 -0.0065752313 -0.0065752313 -0.0019713201 0.0058783285 -0.0054259679 -0.0063663209 -0.0065752313 0 11964600 -0.0065752337 -0.0065752337 -0.0011076246 0.0049796344 -0.0039579015 -0.0043446068 -0.0065752337 0 11964610 -0.0065752362 -0.0065752362 -0.00030238579 0.0031437875 -0.0021228909 -0.001928054 -0.0065752362 0 Loop time of 0.0690751 on 1 procs for 14 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657523132316 -0.00657523619344 -0.00657523619344 Force two-norm initial, final = 2.74576e-05 1.23379e-05 Force max component initial, final = 1.67952e-05 8.29161e-06 Final line search alpha, max atom move = 0.5 4.14581e-06 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067902 | 0.067902 | 0.067902 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Other | | 0.0008376 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11964610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11964610 -0.0065760824 -0.0065760824 -0.0014144856 0.0090889598 -0.0076666375 -0.0056657792 -0.0065760824 0 11964700 -0.0065760971 -0.0065760971 -6.2324171e-07 4.3785449e-05 -3.9678746e-05 -5.976428e-06 -0.0065760971 0 11964800 -0.006576102 -0.006576102 -6.3496181e-07 -9.0266901e-07 4.5315829e-07 -1.4553747e-06 -0.006576102 0 11964900 -0.0065761068 -0.0065761068 -6.1065823e-07 -9.9786534e-07 5.6235163e-07 -1.396461e-06 -0.0065761068 0 11965000 -0.0065761113 -0.0065761113 -5.8749934e-07 -9.735438e-07 5.5350374e-07 -1.342458e-06 -0.0065761113 0 11965100 -0.0065761157 -0.0065761157 -5.655297e-07 -9.4967738e-07 5.443523e-07 -1.291264e-06 -0.0065761157 0 11965200 -0.00657612 -0.00657612 -5.44683e-07 -9.265713e-07 5.3524289e-07 -1.2427206e-06 -0.00657612 0 11965300 -0.006576124 -0.006576124 -5.2489645e-07 -9.0419761e-07 5.2618662e-07 -1.1966784e-06 -0.006576124 0 11965400 -0.006576128 -0.006576128 -5.0611099e-07 -8.8252869e-07 5.1719267e-07 -1.1529969e-06 -0.006576128 0 11965500 -0.0065761318 -0.0065761318 -4.8827093e-07 -8.6153816e-07 5.0826936e-07 -1.111544e-06 -0.0065761318 0 11965600 -0.0065761354 -0.0065761354 -4.7132387e-07 -8.4120083e-07 4.9942418e-07 -1.072195e-06 -0.0065761354 0 11965700 -0.006576139 -0.006576139 -4.5522042e-07 -8.2149256e-07 4.9066385e-07 -1.0348325e-06 -0.006576139 0 11965800 -0.0065761424 -0.0065761424 -4.3991406e-07 -8.0239029e-07 4.819944e-07 -9.9934629e-07 -0.0065761424 0 11965900 -0.0065761457 -0.0065761457 -4.2536098e-07 -7.8387196e-07 4.7342118e-07 -9.6563217e-07 -0.0065761457 0 11966000 -0.0065761489 -0.0065761489 -4.1151988e-07 -7.6591641e-07 4.6494893e-07 -9.3359216e-07 -0.0065761489 0 11966100 -0.0065761519 -0.0065761519 -3.9835184e-07 -7.4850343e-07 4.5658184e-07 -9.0313393e-07 -0.0065761519 0 11966200 -0.0065761549 -0.0065761549 -3.8582019e-07 -7.3161364e-07 4.4832357e-07 -8.741705e-07 -0.0065761549 0 11966300 -0.0065761578 -0.0065761578 -3.7389035e-07 -7.1522846e-07 4.401773e-07 -8.466199e-07 -0.0065761578 0 11966400 -0.0065761606 -0.0065761606 -3.6252976e-07 -6.9933012e-07 4.3214572e-07 -8.204049e-07 -0.0065761606 0 11966500 -0.0065761634 -0.0065761634 -3.5170768e-07 -6.8390154e-07 4.2423118e-07 -7.9545268e-07 -0.0065761634 0 11966600 -0.006576166 -0.006576166 -3.4139512e-07 -6.6892635e-07 4.1643561e-07 -7.7169462e-07 -0.006576166 0 11966700 -0.0065761686 -0.0065761686 -3.3156479e-07 -6.5438889e-07 4.0876056e-07 -7.4906606e-07 -0.0065761686 0 11966800 -0.0065761711 -0.0065761711 -3.2219092e-07 -6.4027407e-07 4.0120729e-07 -7.2750599e-07 -0.0065761711 0 11966900 -0.0065761735 -0.0065761735 -3.132492e-07 -6.2656744e-07 3.9377676e-07 -7.0695692e-07 -0.0065761735 0 11967000 -0.0065761758 -0.0065761758 -3.047167e-07 -6.1325512e-07 3.8646964e-07 -6.8736463e-07 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-5.4653444e-07 -0.0065761945 0 11968000 -0.0065761964 -0.0065761964 -2.376915e-07 -4.9912831e-07 3.2017819e-07 -5.3412438e-07 -0.0065761964 0 11968100 -0.0065761982 -0.0065761982 -2.3246907e-07 -4.8937809e-07 3.142141e-07 -5.2224322e-07 -0.0065761982 0 11968200 -0.0065761999 -0.0065761999 -2.2746304e-07 -4.7989212e-07 3.0836687e-07 -5.1086387e-07 -0.0065761999 0 11968300 -0.0065762016 -0.0065762016 -2.2266252e-07 -4.7066201e-07 3.026352e-07 -4.9996075e-07 -0.0065762016 0 11968400 -0.0065762033 -0.0065762033 -2.1805723e-07 -4.616797e-07 2.9701769e-07 -4.8950968e-07 -0.0065762033 0 11968500 -0.006576205 -0.006576205 -2.1363746e-07 -4.5293741e-07 2.9151288e-07 -4.7948785e-07 -0.006576205 0 11968600 -0.0065762066 -0.0065762066 -2.0939402e-07 -4.4442765e-07 2.8611927e-07 -4.6987367e-07 -0.0065762066 0 11968700 -0.0065762082 -0.0065762082 -2.053182e-07 -4.3614316e-07 2.808353e-07 -4.6064673e-07 -0.0065762082 0 11968800 -0.0065762097 -0.0065762097 -2.014018e-07 -4.2807698e-07 2.7565937e-07 -4.5178778e-07 -0.0065762097 0 11968900 -0.0065762113 -0.0065762113 -1.9763702e-07 -4.2022238e-07 2.7058986e-07 -4.4327855e-07 -0.0065762113 0 11969000 -0.0065762128 -0.0065762128 -1.9401653e-07 -4.1257287e-07 2.6562512e-07 -4.3510183e-07 -0.0065762128 0 11969100 -0.0065762142 -0.0065762142 -1.9053334e-07 -4.0512217e-07 2.6076346e-07 -4.272413e-07 -0.0065762142 0 11969200 -0.0065762157 -0.0065762157 -1.8718087e-07 -3.9786426e-07 2.560032e-07 -4.1968155e-07 -0.0065762157 0 11969300 -0.0065762171 -0.0065762171 -1.8395288e-07 -3.9079328e-07 2.5134261e-07 -4.1240797e-07 -0.0065762171 0 11969400 -0.0065762185 -0.0065762185 -1.8084346e-07 -3.839036e-07 2.4677998e-07 -4.0540675e-07 -0.0065762185 0 11969500 -0.0065762199 -0.0065762199 -1.7784701e-07 -3.7718978e-07 2.4231359e-07 -3.9866485e-07 -0.0065762199 0 11969600 -0.0065762212 -0.0065762212 -1.7495825e-07 -3.7064656e-07 2.3794169e-07 -3.9216988e-07 -0.0065762212 0 11969700 -0.0065762226 -0.0065762226 -1.7217214e-07 -3.6426886e-07 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-3.1355946e-07 1.9904268e-07 -3.385062e-07 -0.0065762337 0 11970700 -0.0065762348 -0.0065762348 -1.4902325e-07 -3.0859217e-07 1.9559777e-07 -3.3407535e-07 -0.0065762348 0 11970800 -0.006576236 -0.006576236 -1.4710079e-07 -3.037445e-07 1.9222724e-07 -3.297851e-07 -0.006576236 0 11970900 -0.0065762371 -0.0065762371 -1.4523761e-07 -2.9901305e-07 1.8892952e-07 -3.256293e-07 -0.0065762371 0 11971000 -0.0065762382 -0.0065762382 -1.4343119e-07 -2.9439453e-07 1.8570306e-07 -3.2160209e-07 -0.0065762382 0 11971100 -0.0065762393 -0.0065762393 -1.4167912e-07 -2.8988575e-07 1.8254632e-07 -3.1769793e-07 -0.0065762393 0 11971200 -0.0065762404 -0.0065762404 -1.3997911e-07 -2.8548362e-07 1.794578e-07 -3.1391151e-07 -0.0065762404 0 11971300 -0.0065762414 -0.0065762414 -1.3832898e-07 -2.8118515e-07 1.7643603e-07 -3.1023782e-07 -0.0065762414 0 11971400 -0.0065762425 -0.0065762425 -1.3672667e-07 -2.7698744e-07 1.7347954e-07 -3.066721e-07 -0.0065762425 0 11971500 -0.0065762436 -0.0065762436 -1.3517021e-07 -2.7288769e-07 1.7058689e-07 -3.0320983e-07 -0.0065762436 0 11971600 -0.0065762446 -0.0065762446 -1.3365773e-07 -2.6888317e-07 1.6775669e-07 -2.9984669e-07 -0.0065762446 0 11971700 -0.0065762456 -0.0065762456 -1.3218744e-07 -2.6497126e-07 1.6498752e-07 -2.9657859e-07 -0.0065762456 0 11971800 -0.0065762466 -0.0065762466 -1.3075766e-07 -2.6114941e-07 1.6227806e-07 -2.9340164e-07 -0.0065762466 0 11971900 -0.0065762476 -0.0065762476 -1.2936676e-07 -2.5741511e-07 1.5962695e-07 -2.9031212e-07 -0.0065762476 0 11972000 -0.0065762486 -0.0065762486 -1.2801322e-07 -2.5376601e-07 1.5703287e-07 -2.8730653e-07 -0.0065762486 0 11972100 -0.0065762496 -0.0065762496 -1.2669557e-07 -2.5019976e-07 1.5449455e-07 -2.8438152e-07 -0.0065762496 0 11972200 -0.0065762506 -0.0065762506 -1.2541241e-07 -2.467141e-07 1.5201071e-07 -2.8153385e-07 -0.0065762506 0 11972300 -0.0065762515 -0.0065762515 -1.2416242e-07 -2.4330686e-07 1.4958013e-07 -2.7876053e-07 -0.0065762515 0 11972400 -0.0065762525 -0.0065762525 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-1.1323467e-07 -2.1311103e-07 1.2794787e-07 -2.5454086e-07 -0.0065762607 0 11973400 -0.0065762615 -0.0065762615 -1.1227743e-07 -2.1043954e-07 1.2602816e-07 -2.524209e-07 -0.0065762615 0 11973500 -0.0065762624 -0.0065762624 -1.1134144e-07 -2.0782483e-07 1.2414869e-07 -2.5034817e-07 -0.0065762624 0 11973600 -0.0065762632 -0.0065762632 -1.1042597e-07 -2.0526541e-07 1.223085e-07 -2.4832101e-07 -0.0065762632 0 11973700 -0.0065762641 -0.0065762641 -1.0953033e-07 -2.0275987e-07 1.2050671e-07 -2.4633784e-07 -0.0065762641 0 11973800 -0.0065762649 -0.0065762649 -1.0865385e-07 -2.0030678e-07 1.1874239e-07 -2.4439715e-07 -0.0065762649 0 11973900 -0.0065762658 -0.0065762658 -1.0779588e-07 -1.9790482e-07 1.1701468e-07 -2.4249751e-07 -0.0065762658 0 11974000 -0.0065762666 -0.0065762666 -1.0695581e-07 -1.9555265e-07 1.1532273e-07 -2.4063752e-07 -0.0065762666 0 11974100 -0.0065762674 -0.0065762674 -1.0613308e-07 -1.9324903e-07 1.1366569e-07 -2.3881589e-07 -0.0065762674 0 11974200 -0.0065762682 -0.0065762682 -1.0532709e-07 -1.9099269e-07 1.1204275e-07 -2.3703133e-07 -0.0065762682 0 11974300 -0.006576269 -0.006576269 -1.0453732e-07 -1.8878245e-07 1.1045312e-07 -2.3528264e-07 -0.006576269 0 11974400 -0.0065762699 -0.0065762699 -1.0376327e-07 -1.8661713e-07 1.0889599e-07 -2.3356867e-07 -0.0065762699 0 11974500 -0.0065762707 -0.0065762707 -1.0300441e-07 -1.8449558e-07 1.0737063e-07 -2.3188829e-07 -0.0065762707 0 11974600 -0.0065762714 -0.0065762714 -1.022603e-07 -1.8241672e-07 1.0587628e-07 -2.3024045e-07 -0.0065762714 0 11974610 -0.0065762715 -0.0065762715 -1.0218668e-07 -1.8221114e-07 1.0572853e-07 -2.3007742e-07 -0.0065762715 0 Loop time of 43.8618 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657608244681 -0.00657627151612 -0.00657627152401 Force two-norm initial, final = 3.54894e-05 2.80975e-06 Force max component initial, final = 2.39755e-05 6.08939e-07 Final line search alpha, max atom move = 1 6.08939e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.493 | 39.493 | 39.493 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0897 | 1.0897 | 1.0897 | 0.0 | 2.48 Output | 0.044349 | 0.044349 | 0.044349 | 0.0 | 0.10 Modify | 0.031207 | 0.031207 | 0.031207 | 0.0 | 0.07 Other | | 3.203 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11974610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11974610 -0.0065762552 -0.0065762552 2.1967647e-05 0.0058748461 -0.0058734423 6.4499147e-05 -0.0065762552 0 11974700 -0.0065762601 -0.0065762601 -8.7130394e-08 2.9744366e-05 -2.9500617e-05 -5.0514064e-07 -0.0065762601 0 11974800 -0.0065762609 -0.0065762609 -1.0001828e-07 1.8238386e-07 -2.5589208e-07 -2.2654661e-07 -0.0065762609 0 11974900 -0.0065762617 -0.0065762617 -9.9374429e-08 9.8696351e-08 -1.7293539e-07 -2.2388424e-07 -0.0065762617 0 11975000 -0.0065762624 -0.0065762624 -9.8702837e-08 9.7161827e-08 -1.7087931e-07 -2.2239103e-07 -0.0065762624 0 11975100 -0.0065762632 -0.0065762632 -9.8043084e-08 9.5881201e-08 -1.6908292e-07 -2.2092754e-07 -0.0065762632 0 11975200 -0.0065762639 -0.0065762639 -9.7394927e-08 9.4626157e-08 -1.6732132e-07 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11984200 -0.0065763182 -0.0065763182 -6.4319527e-08 3.8498332e-08 -8.5804467e-08 -1.4565245e-07 -0.0065763182 0 11984300 -0.0065763187 -0.0065763187 -6.4103497e-08 3.820872e-08 -8.5353128e-08 -1.4516608e-07 -0.0065763187 0 11984400 -0.0065763192 -0.0065763192 -6.3889298e-08 3.7922764e-08 -8.4906875e-08 -1.4468378e-07 -0.0065763192 0 11984500 -0.0065763197 -0.0065763197 -6.36769e-08 3.7640401e-08 -8.4465612e-08 -1.4420549e-07 -0.0065763197 0 11984600 -0.0065763202 -0.0065763202 -6.3466293e-08 3.7361567e-08 -8.4029276e-08 -1.4373117e-07 -0.0065763202 0 11984610 -0.0065763203 -0.0065763203 -6.3445323e-08 3.7333878e-08 -8.3985895e-08 -1.4368395e-07 -0.0065763203 0 Loop time of 43.61 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657625519596 -0.00657632026201 -0.00657632026693 Force two-norm initial, final = 2.20894e-05 2.21853e-06 Force max component initial, final = 1.54955e-05 4.05393e-07 Final line search alpha, max atom move = 1 4.05393e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1382 | 1.1382 | 1.1382 | 0.0 | 2.61 Output | 0.0034184 | 0.0034184 | 0.0034184 | 0.0 | 0.01 Modify | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.10 Other | | 2.886 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11984610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11984610 -0.0065749221 -0.0065749221 0.0018257811 0.0056118047 -0.005644782 0.0055103207 -0.0065749221 0 11984700 -0.0065749282 -0.0065749282 -1.009889e-07 2.4936405e-05 -2.8052129e-05 2.8127571e-06 -0.0065749282 0 11984800 -0.0065749294 -0.0065749294 -1.0831908e-07 -8.7641333e-07 9.915209e-07 -4.400648e-07 -0.0065749294 0 11984900 -0.0065749306 -0.0065749306 -1.03283e-07 -9.2167142e-07 1.0337523e-06 -4.2192989e-07 -0.0065749306 0 11985000 -0.0065749317 -0.0065749317 -9.856421e-08 -8.9287846e-07 1.0023911e-06 -4.052053e-07 -0.0065749317 0 11985100 -0.0065749328 -0.0065749328 -9.4162484e-08 -8.648559e-07 9.7177936e-07 -3.8941091e-07 -0.0065749328 0 11985200 -0.0065749338 -0.0065749338 -9.005686e-08 -8.377744e-07 9.4208916e-07 -3.7448534e-07 -0.0065749338 0 11985300 -0.0065749348 -0.0065749348 -8.6227655e-08 -8.1159934e-07 9.1329286e-07 -3.6037648e-07 -0.0065749348 0 11985400 -0.0065749357 -0.0065749357 -8.2656539e-08 -7.86297e-07 8.85363e-07 -3.4703561e-07 -0.0065749357 0 11985500 -0.0065749366 -0.0065749366 -7.9326367e-08 -7.6183507e-07 8.5827299e-07 -3.3441702e-07 -0.0065749366 0 11985600 -0.0065749375 -0.0065749375 -7.6221137e-08 -7.3818259e-07 8.3199703e-07 -3.2247786e-07 -0.0065749375 0 11985700 -0.0065749383 -0.0065749383 -7.3325903e-08 -7.1530986e-07 8.0651011e-07 -3.1117796e-07 -0.0065749383 0 11985800 -0.0065749391 -0.0065749391 -7.0626707e-08 -6.9318845e-07 7.8178797e-07 -3.0047964e-07 -0.0065749391 0 11985900 -0.0065749399 -0.0065749399 -6.8110519e-08 -6.7179105e-07 7.5780708e-07 -2.9034759e-07 -0.0065749399 0 11986000 -0.0065749406 -0.0065749406 -6.5765155e-08 -6.5109145e-07 7.3454465e-07 -2.8074866e-07 -0.0065749406 0 11986100 -0.0065749414 -0.0065749414 -6.3579263e-08 -6.3106457e-07 7.1197855e-07 -2.7165177e-07 -0.0065749414 0 11986200 -0.0065749421 -0.0065749421 -6.1542215e-08 -6.1168627e-07 6.9008738e-07 -2.6302775e-07 -0.0065749421 0 11986300 -0.0065749427 -0.0065749427 -5.9644086e-08 -5.9293339e-07 6.6885035e-07 -2.5484922e-07 -0.0065749427 0 11986400 -0.0065749434 -0.0065749434 -5.7875622e-08 -5.747837e-07 6.4824734e-07 -2.470905e-07 -0.0065749434 0 11986500 -0.006574944 -0.006574944 -5.6228178e-08 -5.5721588e-07 6.2825882e-07 -2.3972747e-07 -0.006574944 0 11986600 -0.0065749447 -0.0065749447 -5.4693665e-08 -5.402094e-07 6.0886589e-07 -2.3273749e-07 -0.0065749447 0 11986700 -0.0065749453 -0.0065749453 -5.3264534e-08 -5.2374454e-07 5.9005023e-07 -2.2609929e-07 -0.0065749453 0 11986800 -0.0065749459 -0.0065749459 -5.193375e-08 -5.0780239e-07 5.7179406e-07 -2.1979292e-07 -0.0065749459 0 11986900 -0.0065749464 -0.0065749464 -5.0694715e-08 -4.9236472e-07 5.5408017e-07 -2.137996e-07 -0.0065749464 0 11987000 -0.006574947 -0.006574947 -4.9541278e-08 -4.7741405e-07 5.3689191e-07 -2.081017e-07 -0.006574947 0 11987100 -0.0065749475 -0.0065749475 -4.8467712e-08 -4.6293354e-07 5.2021309e-07 -2.0268269e-07 -0.0065749475 0 11987200 -0.0065749481 -0.0065749481 -4.7468646e-08 -4.4890702e-07 5.0402807e-07 -1.9752699e-07 -0.0065749481 0 11987300 -0.0065749486 -0.0065749486 -4.6539057e-08 -4.3531888e-07 4.8832167e-07 -1.9261997e-07 -0.0065749486 0 11987400 -0.0065749491 -0.0065749491 -4.5674271e-08 -4.2215416e-07 4.730792e-07 -1.8794786e-07 -0.0065749491 0 11987500 -0.0065749496 -0.0065749496 -4.486992e-08 -4.0939844e-07 4.5828642e-07 -1.8349774e-07 -0.0065749496 0 11987600 -0.0065749501 -0.0065749501 -4.412192e-08 -3.9703785e-07 4.4392952e-07 -1.7925743e-07 -0.0065749501 0 11987700 -0.0065749505 -0.0065749505 -4.3426457e-08 -3.8505902e-07 4.2999516e-07 -1.752155e-07 -0.0065749505 0 11987800 -0.006574951 -0.006574951 -4.2779968e-08 -3.734491e-07 4.1647035e-07 -1.7136116e-07 -0.006574951 0 11987900 -0.0065749515 -0.0065749515 -4.2179127e-08 -3.6219568e-07 4.0334259e-07 -1.676843e-07 -0.0065749515 0 11988000 -0.0065749519 -0.0065749519 -4.162082e-08 -3.5128683e-07 3.905997e-07 -1.6417533e-07 -0.0065749519 0 11988100 -0.0065749523 -0.0065749523 -4.1102167e-08 -3.4071109e-07 3.7822991e-07 -1.6082533e-07 -0.0065749523 0 11988200 -0.0065749528 -0.0065749528 -4.0620437e-08 -3.3045735e-07 3.6622183e-07 -1.5762579e-07 -0.0065749528 0 11988300 -0.0065749532 -0.0065749532 -4.0173109e-08 -3.2051495e-07 3.5456439e-07 -1.5456876e-07 -0.0065749532 0 11988400 -0.0065749536 -0.0065749536 -3.9757815e-08 -3.108736e-07 3.432469e-07 -1.5164674e-07 -0.0065749536 0 11988500 -0.006574954 -0.006574954 -3.9372354e-08 -3.0152341e-07 3.3225899e-07 -1.4885265e-07 -0.006574954 0 11988600 -0.0065749544 -0.0065749544 -3.901467e-08 -2.924548e-07 3.215906e-07 -1.4617982e-07 -0.0065749544 0 11988700 -0.0065749548 -0.0065749548 -3.8682816e-08 -2.8365855e-07 3.1123205e-07 -1.4362195e-07 -0.0065749548 0 11988800 -0.0065749552 -0.0065749552 -3.8375028e-08 -2.7512578e-07 3.0117384e-07 -1.4117315e-07 -0.0065749552 0 11988900 -0.0065749556 -0.0065749556 -3.8089591e-08 -2.6684792e-07 2.9140692e-07 -1.3882778e-07 -0.0065749556 0 11989000 -0.006574956 -0.006574956 -3.782497e-08 -2.588167e-07 2.8192239e-07 -1.365806e-07 -0.006574956 0 11989100 -0.0065749564 -0.0065749564 -3.7579697e-08 -2.5102416e-07 2.727117e-07 -1.3442663e-07 -0.0065749564 0 11989200 -0.0065749567 -0.0065749567 -3.7352394e-08 -2.4346257e-07 2.6376654e-07 -1.3236115e-07 -0.0065749567 0 11989300 -0.0065749571 -0.0065749571 -3.7141802e-08 -2.3612453e-07 2.5507889e-07 -1.3037976e-07 -0.0065749571 0 11989400 -0.0065749575 -0.0065749575 -3.6946726e-08 -2.2900286e-07 2.4664094e-07 -1.2847825e-07 -0.0065749575 0 11989500 -0.0065749578 -0.0065749578 -3.6766061e-08 -2.2209066e-07 2.3844516e-07 -1.2665268e-07 -0.0065749578 0 11989600 -0.0065749582 -0.0065749582 -3.6598762e-08 -2.1538123e-07 2.3048423e-07 -1.2489929e-07 -0.0065749582 0 11989700 -0.0065749586 -0.0065749586 -3.6443878e-08 -2.0886813e-07 2.2275107e-07 -1.2321457e-07 -0.0065749586 0 11989800 -0.0065749589 -0.0065749589 -3.6300492e-08 -2.0254512e-07 2.1523882e-07 -1.2159517e-07 -0.0065749589 0 11989900 -0.0065749592 -0.0065749592 -3.6167775e-08 -1.9640622e-07 2.0794083e-07 -1.2003794e-07 -0.0065749592 0 11990000 -0.0065749596 -0.0065749596 -3.6044928e-08 -1.9044559e-07 2.0085068e-07 -1.1853988e-07 -0.0065749596 0 11990100 -0.0065749599 -0.0065749599 -3.5931242e-08 -1.8465764e-07 1.9396211e-07 -1.170982e-07 -0.0065749599 0 11990200 -0.0065749603 -0.0065749603 -3.5826012e-08 -1.7903694e-07 1.8726908e-07 -1.1571018e-07 -0.0065749603 0 11990300 -0.0065749606 -0.0065749606 -3.5728624e-08 -1.7357826e-07 1.8076574e-07 -1.1437335e-07 -0.0065749606 0 11990400 -0.0065749609 -0.0065749609 -3.5638462e-08 -1.6827655e-07 1.7444642e-07 -1.1308526e-07 -0.0065749609 0 11990500 -0.0065749613 -0.0065749613 -3.5554988e-08 -1.6312691e-07 1.6830562e-07 -1.1184367e-07 -0.0065749613 0 11990600 -0.0065749616 -0.0065749616 -3.5477683e-08 -1.5812463e-07 1.6233801e-07 -1.1064644e-07 -0.0065749616 0 11990700 -0.0065749619 -0.0065749619 -3.5406072e-08 -1.5326513e-07 1.5653844e-07 -1.0949152e-07 -0.0065749619 0 11990800 -0.0065749622 -0.0065749622 -3.5339703e-08 -1.4854402e-07 1.509019e-07 -1.0837698e-07 -0.0065749622 0 11990900 -0.0065749626 -0.0065749626 -3.5278156e-08 -1.43957e-07 1.4542354e-07 -1.07301e-07 -0.0065749626 0 11991000 -0.0065749629 -0.0065749629 -3.5221048e-08 -1.3949998e-07 1.4009868e-07 -1.0626185e-07 -0.0065749629 0 11991100 -0.0065749632 -0.0065749632 -3.5168018e-08 -1.3516895e-07 1.3492276e-07 -1.0525786e-07 -0.0065749632 0 11991200 -0.0065749635 -0.0065749635 -3.5118731e-08 -1.3096006e-07 1.2989137e-07 -1.0428751e-07 -0.0065749635 0 11991300 -0.0065749638 -0.0065749638 -3.5072875e-08 -1.2686959e-07 1.2500025e-07 -1.0334929e-07 -0.0065749638 0 11991400 -0.0065749641 -0.0065749641 -3.5030148e-08 -1.2289392e-07 1.2024527e-07 -1.0244179e-07 -0.0065749641 0 11991500 -0.0065749644 -0.0065749644 -3.4990288e-08 -1.1902956e-07 1.1562239e-07 -1.0156369e-07 -0.0065749644 0 11991600 -0.0065749647 -0.0065749647 -3.4953054e-08 -1.1527316e-07 1.1112772e-07 -1.0071372e-07 -0.0065749647 0 11991700 -0.0065749651 -0.0065749651 -3.4918189e-08 -1.1162143e-07 1.0675754e-07 -9.9890668e-08 -0.0065749651 0 11991800 -0.0065749654 -0.0065749654 -3.4885496e-08 -1.0807123e-07 1.0250814e-07 -9.9093395e-08 -0.0065749654 0 11991900 -0.0065749657 -0.0065749657 -3.4854762e-08 -1.0461949e-07 9.8376015e-08 -9.8320808e-08 -0.0065749657 0 11992000 -0.006574966 -0.006574966 -3.4825811e-08 -1.0126327e-07 9.4357714e-08 -9.7571877e-08 -0.006574966 0 11992100 -0.0065749663 -0.0065749663 -3.4798447e-08 -9.799969e-08 9.0449945e-08 -9.6845596e-08 -0.0065749663 0 11992200 -0.0065749666 -0.0065749666 -3.4772539e-08 -9.4825998e-08 8.6649434e-08 -9.6141052e-08 -0.0065749666 0 11992300 -0.0065749669 -0.0065749669 -3.4747914e-08 -9.1739503e-08 8.2953104e-08 -9.5457341e-08 -0.0065749669 0 11992400 -0.0065749672 -0.0065749672 -3.4724446e-08 -8.8737619e-08 7.93579e-08 -9.479362e-08 -0.0065749672 0 11992500 -0.0065749674 -0.0065749674 -3.4701996e-08 -8.5817824e-08 7.5860903e-08 -9.4149066e-08 -0.0065749674 0 11992600 -0.0065749677 -0.0065749677 -3.4680453e-08 -8.2977693e-08 7.2459256e-08 -9.3522922e-08 -0.0065749677 0 11992700 -0.006574968 -0.006574968 -3.4659712e-08 -8.021488e-08 6.9150196e-08 -9.2914452e-08 -0.006574968 0 11992800 -0.0065749683 -0.0065749683 -3.4639654e-08 -7.7527083e-08 6.5931061e-08 -9.232294e-08 -0.0065749683 0 11992900 -0.0065749686 -0.0065749686 -3.4620205e-08 -7.4912125e-08 6.2799246e-08 -9.1747735e-08 -0.0065749686 0 11993000 -0.0065749689 -0.0065749689 -3.460127e-08 -7.2367847e-08 5.9752236e-08 -9.1188198e-08 -0.0065749689 0 11993100 -0.0065749692 -0.0065749692 -3.4582763e-08 -6.9892188e-08 5.6787608e-08 -9.0643711e-08 -0.0065749692 0 11993200 -0.0065749695 -0.0065749695 -3.4564625e-08 -6.7483153e-08 5.3902982e-08 -9.0113704e-08 -0.0065749695 0 11993300 -0.0065749698 -0.0065749698 -3.4546776e-08 -6.5138786e-08 5.109608e-08 -8.9597622e-08 -0.0065749698 0 11993400 -0.00657497 -0.00657497 -3.4529159e-08 -6.2857214e-08 4.8364665e-08 -8.9094929e-08 -0.00657497 0 11993500 -0.0065749703 -0.0065749703 -3.4511714e-08 -6.0636606e-08 4.5706591e-08 -8.8605127e-08 -0.0065749703 0 11993600 -0.0065749706 -0.0065749706 -3.4494391e-08 -5.8475203e-08 4.3119767e-08 -8.8127738e-08 -0.0065749706 0 11993700 -0.0065749709 -0.0065749709 -3.4477146e-08 -5.6371305e-08 4.0602161e-08 -8.7662293e-08 -0.0065749709 0 11993800 -0.0065749712 -0.0065749712 -3.4459924e-08 -5.4323238e-08 3.8151811e-08 -8.7208343e-08 -0.0065749712 0 11993900 -0.0065749715 -0.0065749715 -3.4442695e-08 -5.2329415e-08 3.5766814e-08 -8.6765483e-08 -0.0065749715 0 11994000 -0.0065749717 -0.0065749717 -3.4425417e-08 -5.0388262e-08 3.344531e-08 -8.6333301e-08 -0.0065749717 0 11994100 -0.006574972 -0.006574972 -3.4408062e-08 -4.8498282e-08 3.1185515e-08 -8.5911419e-08 -0.006574972 0 11994200 -0.0065749723 -0.0065749723 -3.4390597e-08 -4.6658018e-08 2.8985688e-08 -8.5499462e-08 -0.0065749723 0 11994300 -0.0065749726 -0.0065749726 -3.4372988e-08 -4.4866039e-08 2.684414e-08 -8.5097067e-08 -0.0065749726 0 11994400 -0.0065749728 -0.0065749728 -3.4355228e-08 -4.3120995e-08 2.4759224e-08 -8.4703912e-08 -0.0065749728 0 11994500 -0.0065749731 -0.0065749731 -3.4337278e-08 -4.1421535e-08 2.2729368e-08 -8.4319667e-08 -0.0065749731 0 11994600 -0.0065749734 -0.0065749734 -3.4319119e-08 -3.9766367e-08 2.0753024e-08 -8.3944013e-08 -0.0065749734 0 11994610 -0.0065749734 -0.0065749734 -3.4317282e-08 -3.960323e-08 2.0558281e-08 -8.3906897e-08 -0.0065749734 0 Loop time of 43.5775 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657492205753 -0.00657497341981 -0.00657497342256 Force two-norm initial, final = 2.5788e-05 1.6566e-06 Force max component initial, final = 1.48886e-05 2.90731e-07 Final line search alpha, max atom move = 1 2.90731e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.169 | 39.169 | 39.169 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87737 | 0.87737 | 0.87737 | 0.0 | 2.01 Output | 0.023773 | 0.023773 | 0.023773 | 0.0 | 0.05 Modify | 0.072088 | 0.072088 | 0.072088 | 0.0 | 0.17 Other | | 3.435 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11994610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11994610 -0.0065722349 -0.0065722349 0.0035168856 0.0044167514 -0.0055484027 0.011682308 -0.0065722349 0 11994700 -0.0065722482 -0.0065722482 -3.0450803e-07 1.5964337e-05 -2.2450143e-05 5.5722822e-06 -0.0065722482 0 11994800 -0.0065722532 -0.0065722532 -2.9702473e-07 -3.2269365e-06 4.4402109e-06 -2.1043486e-06 -0.0065722532 0 11994900 -0.0065722578 -0.0065722578 -2.7371413e-07 -3.1847925e-06 4.3726447e-06 -2.0089945e-06 -0.0065722578 0 11995000 -0.0065722622 -0.0065722622 -2.520778e-07 -3.0854698e-06 4.246918e-06 -1.9176816e-06 -0.0065722622 0 11995100 -0.0065722664 -0.0065722664 -2.3200609e-07 -2.9896636e-06 4.1250602e-06 -1.8314149e-06 -0.0065722664 0 11995200 -0.0065722703 -0.0065722703 -2.1338938e-07 -2.8973844e-06 4.0070964e-06 -1.7498802e-06 -0.0065722703 0 11995300 -0.0065722741 -0.0065722741 -1.9612576e-07 -2.8084823e-06 3.892894e-06 -1.672789e-06 -0.0065722741 0 11995400 -0.0065722776 -0.0065722776 -1.8012035e-07 -2.7228141e-06 3.782325e-06 -1.599872e-06 -0.0065722776 0 11995500 -0.006572281 -0.006572281 -1.6528496e-07 -2.6402437e-06 3.6752657e-06 -1.5308769e-06 -0.006572281 0 11995600 -0.0065722842 -0.0065722842 -1.5153753e-07 -2.5606416e-06 3.571597e-06 -1.465568e-06 -0.0065722842 0 11995700 -0.0065722873 -0.0065722873 -1.3880169e-07 -2.4838845e-06 3.4712039e-06 -1.4037245e-06 -0.0065722873 0 11995800 -0.0065722902 -0.0065722902 -1.2700642e-07 -2.4098549e-06 3.3739757e-06 -1.34514e-06 -0.0065722902 0 11995900 -0.0065722929 -0.0065722929 -1.1608565e-07 -2.3384411e-06 3.2798054e-06 -1.2896212e-06 -0.0065722929 0 11996000 -0.0065722955 -0.0065722955 -1.0597788e-07 -2.2695363e-06 3.1885898e-06 -1.2369871e-06 -0.0065722955 0 11996100 -0.006572298 -0.006572298 -9.662593e-08 -2.2030391e-06 3.1002294e-06 -1.1870681e-06 -0.006572298 0 11996200 -0.0065723004 -0.0065723004 -8.7976557e-08 -2.1388525e-06 3.0146283e-06 -1.1397055e-06 -0.0065723004 0 11996300 -0.0065723026 -0.0065723026 -7.9980249e-08 -2.0768841e-06 2.9316939e-06 -1.0947506e-06 -0.0065723026 0 11996400 -0.0065723048 -0.0065723048 -7.2590926e-08 -2.0170457e-06 2.8513368e-06 -1.0520639e-06 -0.0065723048 0 11996500 -0.0065723069 -0.0065723069 -6.5765709e-08 -1.9592531e-06 2.7734708e-06 -1.0115148e-06 -0.0065723069 0 11996600 -0.0065723088 -0.0065723088 -5.9464719e-08 -1.903426e-06 2.6980128e-06 -9.7298091e-07 -0.0065723088 0 11996700 -0.0065723107 -0.0065723107 -5.3650818e-08 -1.8494876e-06 2.6248824e-06 -9.3634724e-07 -0.0065723107 0 11996800 -0.0065723125 -0.0065723125 -4.8289475e-08 -1.7973646e-06 2.5540023e-06 -9.0150609e-07 -0.0065723125 0 11996900 -0.0065723142 -0.0065723142 -4.3348551e-08 -1.7469868e-06 2.4852976e-06 -8.6835639e-07 -0.0065723142 0 11997000 -0.0065723158 -0.0065723158 -3.8798134e-08 -1.6982873e-06 2.4186962e-06 -8.3680327e-07 -0.0065723158 0 11997100 -0.0065723174 -0.0065723174 -3.4610387e-08 -1.651202e-06 2.3541285e-06 -8.0675768e-07 -0.0065723174 0 11997200 -0.0065723189 -0.0065723189 -3.075943e-08 -1.6056696e-06 2.2915273e-06 -7.7813604e-07 -0.0065723189 0 11997300 -0.0065723203 -0.0065723203 -2.7221153e-08 -1.5616314e-06 2.2308278e-06 -7.5085984e-07 -0.0065723203 0 11997400 -0.0065723217 -0.0065723217 -2.3973154e-08 -1.5190314e-06 2.1719672e-06 -7.2485532e-07 -0.0065723217 0 11997500 -0.006572323 -0.006572323 -2.0994559e-08 -1.4778157e-06 2.1148853e-06 -7.0005319e-07 -0.006572323 0 11997600 -0.0065723243 -0.0065723243 -1.8265971e-08 -1.437933e-06 2.0595235e-06 -6.7638833e-07 -0.0065723243 0 11997700 -0.0065723255 -0.0065723255 -1.5769318e-08 -1.399334e-06 2.0058255e-06 -6.5379949e-07 -0.0065723255 0 11997800 -0.0065723267 -0.0065723267 -1.34878e-08 -1.3619714e-06 1.9537371e-06 -6.3222912e-07 -0.0065723267 0 11997819 -0.0065723269 -0.0065723269 -1.3098758e-08 -1.3553739e-06 1.944528e-06 -6.2845038e-07 -0.0065723269 0 Loop time of 14.0047 on 1 procs for 3209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657223491617 -0.00657232692414 -0.00657232692414 Force two-norm initial, final = 3.67939e-05 3.38277e-06 Force max component initial, final = 3.08163e-05 1.04213e-06 Final line search alpha, max atom move = 0.5 5.21067e-07 Iterations, force evaluations = 3209 3210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.698 | 12.698 | 12.698 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40859 | 0.40859 | 0.40859 | 0.0 | 2.92 Output | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Modify | 0.040194 | 0.040194 | 0.040194 | 0.0 | 0.29 Other | | 0.857 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11997819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11997819 -0.0065677502 -0.0065677502 0.0059322943 0.0036840034 -0.0043516314 0.018464511 -0.0065677502 0 11997900 -0.0065677816 -0.0065677816 -1.0357086e-06 1.0139304e-05 -2.9236034e-05 1.5989603e-05 -0.0065677816 0 11998000 -0.0065678 -0.0065678 -1.0306866e-06 -7.0703438e-06 1.2025493e-05 -8.0472084e-06 -0.0065678 0 11998100 -0.0065678173 -0.0065678173 -9.4354295e-07 -6.8941105e-06 1.1735103e-05 -7.6716217e-06 -0.0065678173 0 11998200 -0.0065678337 -0.0065678337 -8.6300019e-07 -6.6564864e-06 1.1377937e-05 -7.3104515e-06 -0.0065678337 0 11998300 -0.0065678492 -0.0065678492 -7.8857487e-07 -6.4288957e-06 1.1033299e-05 -6.9701278e-06 -0.0065678492 0 11998400 -0.0065678638 -0.0065678638 -7.198114e-07 -6.211019e-06 1.0700881e-05 -6.6492965e-06 -0.0065678638 0 11998500 -0.0065678776 -0.0065678776 -6.5628836e-07 -6.0023636e-06 1.0380202e-05 -6.346703e-06 -0.0065678776 0 11998600 -0.0065678907 -0.0065678907 -5.9761585e-07 -5.8024657e-06 1.0070798e-05 -6.06118e-06 -0.0065678907 0 11998700 -0.0065679031 -0.0065679031 -5.4343309e-07 -5.6108882e-06 9.7722293e-06 -5.7916403e-06 -0.0065679031 0 11998800 -0.0065679149 -0.0065679149 -4.9340624e-07 -5.4272196e-06 9.4840727e-06 -5.5370718e-06 -0.0065679149 0 11998900 -0.006567926 -0.006567926 -4.472263e-07 -5.2510717e-06 9.2059241e-06 -5.2965314e-06 -0.006567926 0 11999000 -0.0065679366 -0.0065679366 -4.0460732e-07 -5.0820786e-06 8.9373968e-06 -5.0691402e-06 -0.0065679366 0 11999100 -0.0065679466 -0.0065679466 -3.6528457e-07 -4.919895e-06 8.6781204e-06 -4.8540791e-06 -0.0065679466 0 11999200 -0.0065679561 -0.0065679561 -3.2901297e-07 -4.7641951e-06 8.4277405e-06 -4.6505843e-06 -0.0065679561 0 11999300 -0.0065679652 -0.0065679652 -2.9556567e-07 -4.614671e-06 8.1859174e-06 -4.4579434e-06 -0.0065679652 0 11999400 -0.0065679738 -0.0065679738 -2.6473259e-07 -4.4710319e-06 7.9523258e-06 -4.2754917e-06 -0.0065679738 0 11999500 -0.006567982 -0.006567982 -2.3631924e-07 -4.3330029e-06 7.726654e-06 -4.1026089e-06 -0.006567982 0 11999600 -0.0065679898 -0.0065679898 -2.1014549e-07 -4.2003239e-06 7.5086033e-06 -3.9387159e-06 -0.0065679898 0 11999700 -0.0065679972 -0.0065679972 -1.8604457e-07 -4.0727489e-06 7.2978871e-06 -3.7832719e-06 -0.0065679972 0 11999800 -0.0065680043 -0.0065680043 -1.6386196e-07 -3.9500451e-06 7.0942311e-06 -3.6357719e-06 -0.0065680043 0 11999900 -0.0065680111 -0.0065680111 -1.4345462e-07 -3.8319919e-06 6.8973717e-06 -3.4957437e-06 -0.0065680111 0 12000000 -0.0065680175 -0.0065680175 -1.2469003e-07 -3.7183804e-06 6.7070565e-06 -3.3627462e-06 -0.0065680175 0 12000100 -0.0065680237 -0.0065680237 -1.0744545e-07 -3.6090126e-06 6.5230431e-06 -3.2363668e-06 -0.0065680237 0 12000200 -0.0065680295 -0.0065680295 -9.1607165e-08 -3.5037006e-06 6.3450989e-06 -3.1162198e-06 -0.0065680295 0 12000300 -0.0065680352 -0.0065680352 -7.7069863e-08 -3.4022664e-06 6.1730009e-06 -3.0019441e-06 -0.0065680352 0 12000400 -0.0065680405 -0.0065680405 -6.3735982e-08 -3.3045409e-06 6.0065348e-06 -2.8932019e-06 -0.0065680405 0 12000500 -0.0065680457 -0.0065680457 -5.151513e-08 -3.2103636e-06 5.8454951e-06 -2.7896769e-06 -0.0065680457 0 12000600 -0.0065680506 -0.0065680506 -4.0323582e-08 -3.119582e-06 5.6896842e-06 -2.6910729e-06 -0.0065680506 0 12000700 -0.0065680553 -0.0065680553 -3.0083747e-08 -3.0320513e-06 5.5389125e-06 -2.5971125e-06 -0.0065680553 0 12000800 -0.0065680599 -0.0065680599 -2.0723786e-08 -2.9476338e-06 5.3929979e-06 -2.5075355e-06 -0.0065680599 0 12000900 -0.0065680642 -0.0065680642 -1.2177091e-08 -2.8661986e-06 5.2517655e-06 -2.4220982e-06 -0.0065680642 0 12001000 -0.0065680684 -0.0065680684 -4.3819994e-09 -2.7876211e-06 5.1150472e-06 -2.3405721e-06 -0.0065680684 0 12001100 -0.0065680724 -0.0065680724 2.7186497e-09 -2.7117828e-06 4.9826814e-06 -2.2627426e-06 -0.0065680724 0 12001200 -0.0065680762 -0.0065680762 9.1777877e-09 -2.638571e-06 4.8545128e-06 -2.1884085e-06 -0.0065680762 0 12001300 -0.0065680799 -0.0065680799 1.5044471e-08 -2.567878e-06 4.7303923e-06 -2.1173809e-06 -0.0065680799 0 12001400 -0.0065680835 -0.0065680835 2.0364129e-08 -2.4996016e-06 4.6101765e-06 -2.0494826e-06 -0.0065680835 0 12001500 -0.0065680869 -0.0065680869 2.5178856e-08 -2.4336441e-06 4.4937274e-06 -1.9845467e-06 -0.0065680869 0 12001600 -0.0065680902 -0.0065680902 2.9527642e-08 -2.3699127e-06 4.3809124e-06 -1.9224167e-06 -0.0065680902 0 12001700 -0.0065680934 -0.0065680934 3.3446615e-08 -2.3083185e-06 4.2716039e-06 -1.8629455e-06 -0.0065680934 0 12001800 -0.0065680965 -0.0065680965 3.6969217e-08 -2.248777e-06 4.1656793e-06 -1.8059947e-06 -0.0065680965 0 12001900 -0.0065680994 -0.0065680994 4.0126452e-08 -2.1912073e-06 4.0630206e-06 -1.7514339e-06 -0.0065680994 0 12002000 -0.0065681023 -0.0065681023 4.2946999e-08 -2.1355325e-06 3.9635142e-06 -1.6991407e-06 -0.0065681023 0 12002100 -0.0065681051 -0.0065681051 4.5457454e-08 -2.0816789e-06 3.867051e-06 -1.6489997e-06 -0.0065681051 0 12002200 -0.0065681077 -0.0065681077 4.7682418e-08 -2.0295761e-06 3.7735257e-06 -1.6009024e-06 -0.0065681077 0 12002300 -0.0065681103 -0.0065681103 4.9644688e-08 -1.9791569e-06 3.6828373e-06 -1.5547463e-06 -0.0065681103 0 12002400 -0.0065681128 -0.0065681128 5.1365357e-08 -1.9303572e-06 3.5948883e-06 -1.510435e-06 -0.0065681128 0 12002500 -0.0065681152 -0.0065681152 5.2863967e-08 -1.8831155e-06 3.509585e-06 -1.4678776e-06 -0.0065681152 0 12002600 -0.0065681176 -0.0065681176 5.4158581e-08 -1.8373731e-06 3.4268372e-06 -1.4269883e-06 -0.0065681176 0 12002700 -0.0065681198 -0.0065681198 5.526596e-08 -1.7930738e-06 3.346558e-06 -1.3876863e-06 -0.0065681198 0 12002800 -0.006568122 -0.006568122 5.6201569e-08 -1.7501638e-06 3.2686636e-06 -1.3498951e-06 -0.006568122 0 12002900 -0.0065681241 -0.0065681241 5.6979741e-08 -1.7085916e-06 3.1930735e-06 -1.3135426e-06 -0.0065681241 0 12003000 -0.0065681262 -0.0065681262 5.7613746e-08 -1.6683079e-06 3.11971e-06 -1.2785609e-06 -0.0065681262 0 12003100 -0.0065681282 -0.0065681282 5.8115819e-08 -1.6292656e-06 3.0484985e-06 -1.2448854e-06 -0.0065681282 0 12003200 -0.0065681301 -0.0065681301 5.8497326e-08 -1.5914195e-06 2.9793668e-06 -1.2124554e-06 -0.0065681301 0 12003300 -0.006568132 -0.006568132 5.8768732e-08 -1.554726e-06 2.9122455e-06 -1.1812133e-06 -0.006568132 0 12003400 -0.0065681338 -0.0065681338 5.8939743e-08 -1.5191438e-06 2.8470678e-06 -1.1511048e-06 -0.0065681338 0 12003500 -0.0065681356 -0.0065681356 5.9019307e-08 -1.4846331e-06 2.7837692e-06 -1.1220783e-06 -0.0065681356 0 12003600 -0.0065681374 -0.0065681374 5.9015693e-08 -1.4511555e-06 2.7222876e-06 -1.0940851e-06 -0.0065681374 0 12003700 -0.006568139 -0.006568139 5.8936553e-08 -1.4186745e-06 2.6625631e-06 -1.067079e-06 -0.006568139 0 12003800 -0.0065681407 -0.0065681407 5.8788951e-08 -1.3871549e-06 2.604538e-06 -1.0410163e-06 -0.0065681407 0 12003900 -0.0065681423 -0.0065681423 5.8579395e-08 -1.356563e-06 2.5481567e-06 -1.0158555e-06 -0.0065681423 0 12004000 -0.0065681438 -0.0065681438 5.8313899e-08 -1.3268663e-06 2.4933654e-06 -9.9155737e-07 -0.0065681438 0 12004100 -0.0065681453 -0.0065681453 5.7998005e-08 -1.2980339e-06 2.4401125e-06 -9.6808455e-07 -0.0065681453 0 12004200 -0.0065681468 -0.0065681468 5.7636833e-08 -1.2700358e-06 2.388348e-06 -9.4540169e-07 -0.0065681468 0 12004300 -0.0065681483 -0.0065681483 5.7235107e-08 -1.2428433e-06 2.3380238e-06 -9.234752e-07 -0.0065681483 0 12004400 -0.0065681497 -0.0065681497 5.6797157e-08 -1.2164289e-06 2.2890935e-06 -9.0227319e-07 -0.0065681497 0 12004500 -0.006568151 -0.006568151 5.632698e-08 -1.1907661e-06 2.2415124e-06 -8.8176539e-07 -0.006568151 0 12004600 -0.0065681524 -0.0065681524 5.5828274e-08 -1.1658293e-06 2.1952372e-06 -8.61923e-07 -0.0065681524 0 12004700 -0.0065681537 -0.0065681537 5.530441e-08 -1.1415943e-06 2.1502262e-06 -8.4271866e-07 -0.0065681537 0 12004800 -0.0065681549 -0.0065681549 5.475851e-08 -1.1180373e-06 2.1064392e-06 -8.2412632e-07 -0.0065681549 0 12004900 -0.0065681562 -0.0065681562 5.4193434e-08 -1.0951358e-06 2.0638374e-06 -8.0612125e-07 -0.0065681562 0 12005000 -0.0065681574 -0.0065681574 5.3611803e-08 -1.0728681e-06 2.0223833e-06 -7.8867988e-07 -0.0065681574 0 12005100 -0.0065681586 -0.0065681586 5.3016037e-08 -1.051213e-06 1.9820409e-06 -7.7177977e-07 -0.0065681586 0 12005200 -0.0065681597 -0.0065681597 5.240834e-08 -1.0301505e-06 1.942775e-06 -7.5539955e-07 -0.0065681597 0 12005300 -0.0065681609 -0.0065681609 5.179073e-08 -1.0096611e-06 1.9045522e-06 -7.3951887e-07 -0.0065681609 0 12005400 -0.006568162 -0.006568162 5.1165072e-08 -9.897262e-07 1.8673397e-06 -7.2411832e-07 -0.006568162 0 12005500 -0.0065681631 -0.0065681631 5.0533038e-08 -9.7032778e-07 1.8311063e-06 -7.0917942e-07 -0.0065681631 0 12005600 -0.0065681641 -0.0065681641 4.9896189e-08 -9.5144849e-07 1.7958216e-06 -6.946845e-07 -0.0065681641 0 12005700 -0.0065681652 -0.0065681652 4.9255933e-08 -9.3307164e-07 1.7614562e-06 -6.8061674e-07 -0.0065681652 0 12005800 -0.0065681662 -0.0065681662 4.8613545e-08 -9.1518115e-07 1.7279819e-06 -6.6696006e-07 -0.0065681662 0 12005900 -0.0065681672 -0.0065681672 4.7970203e-08 -8.9776153e-07 1.6953713e-06 -6.5369913e-07 -0.0065681672 0 12006000 -0.0065681682 -0.0065681682 4.7326959e-08 -8.8079783e-07 1.663598e-06 -6.408193e-07 -0.0065681682 0 12006100 -0.0065681691 -0.0065681691 4.6684781e-08 -8.6427567e-07 1.6326365e-06 -6.2830654e-07 -0.0065681691 0 12006200 -0.0065681701 -0.0065681701 4.6044531e-08 -8.4818114e-07 1.6024622e-06 -6.161475e-07 -0.0065681701 0 12006300 -0.006568171 -0.006568171 4.5406998e-08 -8.325009e-07 1.5730513e-06 -6.0432938e-07 -0.006568171 0 12006400 -0.0065681719 -0.0065681719 4.4772889e-08 -8.1722201e-07 1.5443806e-06 -5.9283993e-07 -0.0065681719 0 12006500 -0.0065681728 -0.0065681728 4.4142839e-08 -8.0233204e-07 1.516428e-06 -5.8166744e-07 -0.0065681728 0 12006600 -0.0065681736 -0.0065681736 4.3517415e-08 -7.8781898e-07 1.4891719e-06 -5.7080072e-07 -0.0065681736 0 12006700 -0.0065681745 -0.0065681745 4.2897123e-08 -7.7367123e-07 1.4625916e-06 -5.6022904e-07 -0.0065681745 0 12006800 -0.0065681753 -0.0065681753 4.2282421e-08 -7.5987762e-07 1.436667e-06 -5.4994212e-07 -0.0065681753 0 12006900 -0.0065681761 -0.0065681761 4.1673701e-08 -7.4642736e-07 1.4113786e-06 -5.3993013e-07 -0.0065681761 0 12007000 -0.0065681769 -0.0065681769 4.1071323e-08 -7.3331003e-07 1.3867076e-06 -5.3018363e-07 -0.0065681769 0 12007100 -0.0065681777 -0.0065681777 4.0475581e-08 -7.2051559e-07 1.3626359e-06 -5.2069359e-07 -0.0065681777 0 12007200 -0.0065681785 -0.0065681785 3.988676e-08 -7.0803431e-07 1.3391459e-06 -5.1145132e-07 -0.0065681785 0 12007300 -0.0065681793 -0.0065681793 3.9305084e-08 -6.9585681e-07 1.3162206e-06 -5.0244854e-07 -0.0065681793 0 12007400 -0.00656818 -0.00656818 3.8730751e-08 -6.8397405e-07 1.2938435e-06 -4.9367724e-07 -0.00656818 0 12007500 -0.0065681808 -0.0065681808 3.8163925e-08 -6.7237728e-07 1.2719988e-06 -4.8512978e-07 -0.0065681808 0 12007600 -0.0065681815 -0.0065681815 3.7604748e-08 -6.6105805e-07 1.2506711e-06 -4.767988e-07 -0.0065681815 0 12007700 -0.0065681822 -0.0065681822 3.7053316e-08 -6.500082e-07 1.2298454e-06 -4.6867727e-07 -0.0065681822 0 12007800 -0.0065681829 -0.0065681829 3.6509743e-08 -6.3921981e-07 1.2095074e-06 -4.6075838e-07 -0.0065681829 0 12007819 -0.006568183 -0.006568183 3.6407355e-08 -6.3719896e-07 1.2056972e-06 -4.5927616e-07 -0.006568183 0 Loop time of 43.6224 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656775021284 -0.00656818300636 -0.00656818301326 Force two-norm initial, final = 5.2929e-05 2.62733e-06 Force max component initial, final = 4.87167e-05 6.37442e-07 Final line search alpha, max atom move = 1 6.37442e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.462 | 39.462 | 39.462 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94133 | 0.94133 | 0.94133 | 0.0 | 2.16 Output | 0.023917 | 0.023917 | 0.023917 | 0.0 | 0.05 Modify | 0.088322 | 0.088322 | 0.088322 | 0.0 | 0.20 Other | | 3.107 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12007819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12007819 -0.0065625153 -0.0065625153 0.0074112967 0.0021543117 -0.003299871 0.023379449 -0.0065625153 0 12007900 -0.0065625571 -0.0065625571 -5.5970977e-07 -4.1891517e-06 -1.6873506e-05 1.9383529e-05 -0.0065625571 0 12008000 -0.0065625791 -0.0065625791 -6.0599125e-07 -6.2702626e-06 1.5612944e-05 -1.1160655e-05 -0.0065625791 0 12008100 -0.0065625998 -0.0065625998 -5.2448185e-07 -6.0797128e-06 1.5171238e-05 -1.0664971e-05 -0.0065625998 0 12008200 -0.0065626194 -0.0065626194 -4.5008387e-07 -5.8623286e-06 1.4698594e-05 -1.0186517e-05 -0.0065626194 0 12008300 -0.006562638 -0.006562638 -3.8224151e-07 -5.6548082e-06 1.4243516e-05 -9.7354322e-06 -0.006562638 0 12008400 -0.0065626555 -0.0065626555 -3.2042488e-07 -5.4567177e-06 1.3805369e-05 -9.3099261e-06 -0.0065626555 0 12008500 -0.0065626722 -0.0065626722 -2.6414628e-07 -5.2675449e-06 1.3383443e-05 -8.908337e-06 -0.0065626722 0 12008600 -0.0065626879 -0.0065626879 -2.1295667e-07 -5.0868094e-06 1.297706e-05 -8.5291207e-06 -0.0065626879 0 12008700 -0.0065627029 -0.0065627029 -1.6644266e-07 -4.9140607e-06 1.2585574e-05 -8.1708414e-06 -0.0065627029 0 12008800 -0.0065627171 -0.0065627171 -1.2422364e-07 -4.7488761e-06 1.220837e-05 -7.8321645e-06 -0.0065627171 0 12008900 -0.0065627306 -0.0065627306 -8.5949161e-08 -4.5908588e-06 1.184486e-05 -7.5118482e-06 -0.0065627306 0 12009000 -0.0065627434 -0.0065627434 -5.1296544e-08 -4.4396363e-06 1.1494484e-05 -7.2087369e-06 -0.0065627434 0 12009100 -0.0065627557 -0.0065627557 -1.9968672e-08 -4.2948584e-06 1.1156707e-05 -6.921755e-06 -0.0065627557 0 12009200 -0.0065627673 -0.0065627673 8.3080067e-09 -4.1561958e-06 1.0831021e-05 -6.6499008e-06 -0.0065627673 0 12009300 -0.0065627784 -0.0065627784 3.3785399e-08 -4.0233388e-06 1.0516936e-05 -6.392241e-06 -0.0065627784 0 12009400 -0.0065627889 -0.0065627889 5.6695441e-08 -3.8959959e-06 1.0213988e-05 -6.147906e-06 -0.0065627889 0 12009500 -0.006562799 -0.006562799 7.7251674e-08 -3.7738926e-06 9.9217327e-06 -5.9160851e-06 -0.006562799 0 12009600 -0.0065628086 -0.0065628086 9.5650708e-08 -3.6567704e-06 9.6397445e-06 -5.696022e-06 -0.0065628086 0 12009700 -0.0065628178 -0.0065628178 1.1207355e-07 -3.5443854e-06 9.3676173e-06 -5.4870113e-06 -0.0065628178 0 12009800 -0.0065628266 -0.0065628266 1.2668685e-07 -3.4365077e-06 9.1049629e-06 -5.2883946e-06 -0.0065628266 0 12009900 -0.006562835 -0.006562835 1.3964398e-07 -3.3329205e-06 8.8514096e-06 -5.0995572e-06 -0.006562835 0 12010000 -0.0065628431 -0.0065628431 1.5108613e-07 -3.2334189e-06 8.6066022e-06 -4.9199249e-06 -0.0065628431 0 12010100 -0.0065628508 -0.0065628508 1.6114325e-07 -3.1378097e-06 8.3702007e-06 -4.7489612e-06 -0.0065628508 0 12010200 -0.0065628582 -0.0065628582 1.6993492e-07 -3.04591e-06 8.1418794e-06 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-3.420224e-06 -0.0065629133 0 12011200 -0.0065629184 -0.0065629184 2.0860238e-07 -2.2971533e-06 6.2406323e-06 -3.3176718e-06 -0.0065629184 0 12011300 -0.0065629233 -0.0065629233 2.0910237e-07 -2.2364625e-06 6.0832606e-06 -3.219491e-06 -0.0065629233 0 12011400 -0.006562928 -0.006562928 2.0920451e-07 -2.1779169e-06 5.9309821e-06 -3.1254517e-06 -0.006562928 0 12011500 -0.0065629326 -0.0065629326 2.0894869e-07 -2.1214257e-06 5.7836095e-06 -3.0353377e-06 -0.0065629326 0 12011600 -0.006562937 -0.006562937 2.0837151e-07 -2.0669023e-06 5.6409628e-06 -2.948946e-06 -0.006562937 0 12011700 -0.0065629413 -0.0065629413 2.0750653e-07 -2.0142643e-06 5.5028695e-06 -2.8660856e-06 -0.0065629413 0 12011800 -0.0065629454 -0.0065629454 2.0638451e-07 -1.9634335e-06 5.3691637e-06 -2.7865767e-06 -0.0065629454 0 12011900 -0.0065629494 -0.0065629494 2.0503361e-07 -1.9143352e-06 5.2396864e-06 -2.7102504e-06 -0.0065629494 0 12012000 -0.0065629534 -0.0065629534 2.0347963e-07 -1.8668986e-06 5.1142849e-06 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-1.6981774e-06 -0.0065630081 0 12013900 -0.0065630105 -0.0065630105 1.5734692e-07 -1.2075249e-06 3.3410736e-06 -1.6615079e-06 -0.0065630105 0 12014000 -0.0065630128 -0.0065630128 1.5475045e-07 -1.1825227e-06 3.2727983e-06 -1.6260243e-06 -0.0065630128 0 12014100 -0.0065630151 -0.0065630151 1.5217695e-07 -1.1582545e-06 3.2064624e-06 -1.591677e-06 -0.0065630151 0 12014200 -0.0065630173 -0.0065630173 1.4962922e-07 -1.1346943e-06 3.1420012e-06 -1.5584192e-06 -0.0065630173 0 12014300 -0.0065630195 -0.0065630195 1.4710969e-07 -1.111817e-06 3.0793522e-06 -1.5262062e-06 -0.0065630195 0 12014400 -0.0065630217 -0.0065630217 1.4462051e-07 -1.0895984e-06 3.0184555e-06 -1.4949956e-06 -0.0065630217 0 12014500 -0.0065630238 -0.0065630238 1.4216351e-07 -1.0680155e-06 2.9592531e-06 -1.464747e-06 -0.0065630238 0 12014600 -0.0065630258 -0.0065630258 1.3974031e-07 -1.0470461e-06 2.9016891e-06 -1.4354221e-06 -0.0065630258 0 12014700 -0.0065630279 -0.0065630279 1.3735226e-07 -1.0266689e-06 2.84571e-06 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-8.7783261e-07 -0.0065630708 0 12017500 -0.0065630721 -0.0065630721 8.5959008e-08 -6.315647e-07 1.7539332e-06 -8.6449145e-07 -0.0065630721 0 12017600 -0.0065630733 -0.0065630733 8.4635334e-08 -6.2198227e-07 1.7273528e-06 -8.5146456e-07 -0.0065630733 0 12017700 -0.0065630745 -0.0065630745 8.3341471e-08 -6.1262288e-07 1.7013894e-06 -8.387421e-07 -0.0065630745 0 12017800 -0.0065630757 -0.0065630757 8.2076764e-08 -6.0347994e-07 1.6760249e-06 -8.2631462e-07 -0.0065630757 0 12017819 -0.006563076 -0.006563076 8.1839714e-08 -6.0176673e-07 1.6712719e-06 -8.2398599e-07 -0.006563076 0 Loop time of 43.6008 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656251530408 -0.00656307596225 -0.00656307597422 Force two-norm initial, final = 6.44799e-05 3.45959e-06 Force max component initial, final = 6.17053e-05 8.87285e-07 Final line search alpha, max atom move = 1 8.87285e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.276 | 39.276 | 39.276 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2386 | 1.2386 | 1.2386 | 0.0 | 2.84 Output | 0.023878 | 0.023878 | 0.023878 | 0.0 | 0.05 Modify | 0.051768 | 0.051768 | 0.051768 | 0.0 | 0.12 Other | | 3.011 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12017819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12017819 -0.0065567305 -0.0065567305 0.008385344 0.00071802709 -0.0023833863 0.026821391 -0.0065567305 0 12017900 -0.0065567846 -0.0065567846 -1.527043e-07 -1.4451018e-05 -4.5982318e-06 1.8591137e-05 -0.0065567846 0 12018000 -0.0065568131 -0.0065568131 -2.3928138e-07 -4.3300299e-06 1.9623416e-05 -1.601123e-05 -0.0065568131 0 12018100 -0.0065568402 -0.0065568402 -1.5224423e-07 -4.1646005e-06 1.9009444e-05 -1.5301576e-05 -0.0065568402 0 12018200 -0.0065568657 -0.0065568657 -7.3951926e-08 -3.9995454e-06 1.8397105e-05 -1.4619416e-05 -0.0065568657 0 12018300 -0.0065568898 -0.0065568898 -3.6851812e-09 -3.8430482e-06 1.7808754e-05 -1.3976762e-05 -0.0065568898 0 12018400 -0.0065569127 -0.0065569127 5.9254497e-08 -3.6946146e-06 1.7243358e-05 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0 12021200 -0.006557259 -0.006557259 4.4203265e-07 -1.4694189e-06 7.6679297e-06 -4.8724129e-06 -0.006557259 0 12021300 -0.0065572656 -0.0065572656 4.3675704e-07 -1.42959e-06 7.4730665e-06 -4.7332054e-06 -0.0065572656 0 12021400 -0.0065572721 -0.0065572721 4.3119644e-07 -1.3912808e-06 7.2847098e-06 -4.5998397e-06 -0.0065572721 0 12021500 -0.0065572783 -0.0065572783 4.2539355e-07 -1.3544197e-06 7.1026106e-06 -4.4720103e-06 -0.0065572783 0 12021600 -0.0065572844 -0.0065572844 4.193871e-07 -1.3189395e-06 6.9265307e-06 -4.3494299e-06 -0.0065572844 0 12021700 -0.0065572903 -0.0065572903 4.1321216e-07 -1.2847762e-06 6.7562416e-06 -4.2318289e-06 -0.0065572903 0 12021800 -0.006557296 -0.006557296 4.0690046e-07 -1.2518697e-06 6.5915246e-06 -4.1189535e-06 -0.006557296 0 12021900 -0.0065573016 -0.0065573016 4.0048067e-07 -1.2201629e-06 6.43217e-06 -4.0105652e-06 -0.0065573016 0 12022000 -0.006557307 -0.006557307 3.9397866e-07 -1.1896017e-06 6.277977e-06 -3.9064393e-06 -0.006557307 0 12022100 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-0.0065573883 -0.0065573883 2.7511635e-07 -7.719069e-07 4.113819e-06 -2.5165631e-06 -0.0065573883 0 12024000 -0.0065573917 -0.0065573917 2.6967498e-07 -7.5631102e-07 4.0311227e-06 -2.4657868e-06 -0.0065573917 0 12024100 -0.0065573951 -0.0065573951 2.6433929e-07 -7.411879e-07 3.9508217e-06 -2.4166159e-06 -0.0065573951 0 12024200 -0.0065573984 -0.0065573984 2.5910985e-07 -7.2651959e-07 3.8728336e-06 -2.3689844e-06 -0.0065573984 0 12024300 -0.0065574016 -0.0065574016 2.5398689e-07 -7.1228896e-07 3.7970791e-06 -2.3228295e-06 -0.0065574016 0 12024400 -0.0065574048 -0.0065574048 2.4897039e-07 -6.9847963e-07 3.7234822e-06 -2.2780914e-06 -0.0065574048 0 12024500 -0.0065574079 -0.0065574079 2.4406006e-07 -6.8507593e-07 3.6519694e-06 -2.2347133e-06 -0.0065574079 0 12024600 -0.006557411 -0.006557411 2.3925541e-07 -6.7206289e-07 3.5824703e-06 -2.1926411e-06 -0.006557411 0 12024700 -0.006557414 -0.006557414 2.3455575e-07 -6.5942619e-07 3.5149169e-06 -2.1518234e-06 -0.006557414 0 12024800 -0.006557417 -0.006557417 2.2996019e-07 -6.4715212e-07 3.4492438e-06 -2.1122111e-06 -0.006557417 0 12024900 -0.0065574199 -0.0065574199 2.2546773e-07 -6.3522758e-07 3.3853883e-06 -2.0737575e-06 -0.0065574199 0 12025000 -0.0065574228 -0.0065574228 2.2107722e-07 -6.2363999e-07 3.3232897e-06 -2.036418e-06 -0.0065574228 0 12025100 -0.0065574256 -0.0065574256 2.1678737e-07 -6.1237735e-07 3.2628897e-06 -2.0001503e-06 -0.0065574256 0 12025200 -0.0065574284 -0.0065574284 2.1259684e-07 -6.0142811e-07 3.2041322e-06 -1.9649136e-06 -0.0065574284 0 12025300 -0.0065574311 -0.0065574311 2.0850415e-07 -5.9078125e-07 3.1469632e-06 -1.9306695e-06 -0.0065574311 0 12025400 -0.0065574338 -0.0065574338 2.0450777e-07 -5.8042618e-07 3.0913304e-06 -1.8973809e-06 -0.0065574338 0 12025500 -0.0065574364 -0.0065574364 2.0060612e-07 -5.7035275e-07 3.0371838e-06 -1.8650127e-06 -0.0065574364 0 12025600 -0.006557439 -0.006557439 1.9679753e-07 -5.6055124e-07 2.984475e-06 -1.8335312e-06 -0.006557439 0 12025700 -0.0065574416 -0.0065574416 1.9308034e-07 -5.510123e-07 2.9331575e-06 -1.8029041e-06 -0.0065574416 0 12025800 -0.0065574441 -0.0065574441 1.8945281e-07 -5.4172698e-07 2.8831862e-06 -1.7731008e-06 -0.0065574441 0 12025900 -0.0065574466 -0.0065574466 1.8591319e-07 -5.3268668e-07 2.8345181e-06 -1.7440918e-06 -0.0065574466 0 12026000 -0.0065574491 -0.0065574491 1.8245973e-07 -5.2388315e-07 2.7871113e-06 -1.715849e-06 -0.0065574491 0 12026100 -0.0065574515 -0.0065574515 1.7909064e-07 -5.1530844e-07 2.7409257e-06 -1.6883454e-06 -0.0065574515 0 12026200 -0.0065574539 -0.0065574539 1.7580412e-07 -5.0695496e-07 2.6959226e-06 -1.6615553e-06 -0.0065574539 0 12026300 -0.0065574562 -0.0065574562 1.7259839e-07 -4.9881539e-07 2.6520644e-06 -1.6354539e-06 -0.0065574562 0 12026400 -0.0065574586 -0.0065574586 1.6947167e-07 -4.908827e-07 2.6093153e-06 -1.6100176e-06 -0.0065574586 0 12026500 -0.0065574608 -0.0065574608 1.6642217e-07 -4.8315012e-07 2.5676405e-06 -1.5852238e-06 -0.0065574608 0 12026600 -0.0065574631 -0.0065574631 1.6344813e-07 -4.7561114e-07 2.5270063e-06 -1.5610507e-06 -0.0065574631 0 12026700 -0.0065574653 -0.0065574653 1.6054779e-07 -4.6825953e-07 2.4873805e-06 -1.5374776e-06 -0.0065574653 0 12026800 -0.0065574675 -0.0065574675 1.5771939e-07 -4.610893e-07 2.4487318e-06 -1.5144843e-06 -0.0065574675 0 12026900 -0.0065574697 -0.0065574697 1.5496123e-07 -4.5409462e-07 2.4110301e-06 -1.4920519e-06 -0.0065574697 0 12027000 -0.0065574718 -0.0065574718 1.522716e-07 -4.4726994e-07 2.3742465e-06 -1.4701617e-06 -0.0065574718 0 12027100 -0.0065574739 -0.0065574739 1.4964882e-07 -4.4060991e-07 2.3383527e-06 -1.4487963e-06 -0.0065574739 0 12027200 -0.006557476 -0.006557476 1.4709124e-07 -4.3410936e-07 2.3033218e-06 -1.4279387e-06 -0.006557476 0 12027300 -0.0065574781 -0.0065574781 1.4459724e-07 -4.2776333e-07 2.2691276e-06 -1.4075725e-06 -0.0065574781 0 12027400 -0.0065574801 -0.0065574801 1.421652e-07 -4.2156703e-07 2.2357448e-06 -1.3876822e-06 -0.0065574801 0 12027500 -0.0065574821 -0.0065574821 1.3979355e-07 -4.1551585e-07 2.2031491e-06 -1.3682526e-06 -0.0065574821 0 12027600 -0.0065574841 -0.0065574841 1.3748075e-07 -4.0960536e-07 2.171317e-06 -1.3492694e-06 -0.0065574841 0 12027700 -0.006557486 -0.006557486 1.3522528e-07 -4.0383127e-07 2.1402256e-06 -1.3307185e-06 -0.006557486 0 12027800 -0.006557488 -0.006557488 1.3302566e-07 -3.9818944e-07 2.1098532e-06 -1.3125868e-06 -0.006557488 0 12027819 -0.0065574883 -0.0065574883 1.3261392e-07 -3.9713212e-07 2.1041619e-06 -1.309188e-06 -0.0065574883 0 Loop time of 43.6049 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065567305063 -0.00655748830311 -0.00655748832225 Force two-norm initial, final = 7.3315e-05 4.37554e-06 Force max component initial, final = 7.08209e-05 1.10957e-06 Final line search alpha, max atom move = 1 1.10957e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98671 | 0.98671 | 0.98671 | 0.0 | 2.26 Output | 0.023924 | 0.023924 | 0.023924 | 0.0 | 0.05 Modify | 0.010853 | 0.010853 | 0.010853 | 0.0 | 0.02 Other | | 3.574 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12027819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12027819 -0.0065509504 -0.0065509504 0.0087572779 -0.00049088248 -0.0016228187 0.028385535 -0.0065509504 0 12027900 -0.006551011 -0.006551011 5.0183854e-07 -1.9352961e-05 4.6367664e-06 1.622171e-05 -0.006551011 0 12028000 -0.0065510432 -0.0065510432 3.6754619e-07 -8.3084731e-07 2.167466e-05 -1.9741174e-05 -0.0065510432 0 12028100 -0.0065510737 -0.0065510737 4.4122351e-07 -7.6113166e-07 2.0961528e-05 -1.8876726e-05 -0.0065510737 0 12028200 -0.0065511025 -0.0065511025 5.0597269e-07 -7.079439e-07 2.0273807e-05 -1.8047945e-05 -0.0065511025 0 12028300 -0.0065511298 -0.0065511298 5.625656e-07 -6.5892806e-07 1.9613871e-05 -1.7267246e-05 -0.0065511298 0 12028400 -0.0065511557 -0.0065511557 6.1176633e-07 -6.1373247e-07 1.8980425e-05 -1.6531393e-05 -0.0065511557 0 12028500 -0.0065511802 -0.0065511802 6.5427199e-07 -5.7204923e-07 1.837225e-05 -1.5837385e-05 -0.0065511802 0 12028600 -0.0065512035 -0.0065512035 6.9071851e-07 -5.3359602e-07 1.7788192e-05 -1.5182441e-05 -0.0065512035 0 12028700 -0.0065512256 -0.0065512256 7.2168601e-07 -4.9811381e-07 1.7227158e-05 -1.4563986e-05 -0.0065512256 0 12028800 -0.0065512467 -0.0065512467 7.4770357e-07 -4.6536492e-07 1.6688108e-05 -1.3979633e-05 -0.0065512467 0 12028900 -0.0065512667 -0.0065512667 7.6925372e-07 -4.3513116e-07 1.617006e-05 -1.3427167e-05 -0.0065512667 0 12029000 -0.0065512858 -0.0065512858 7.8677643e-07 -4.0721223e-07 1.5672077e-05 -1.2904536e-05 -0.0065512858 0 12029100 -0.006551304 -0.006551304 8.0067278e-07 -3.814242e-07 1.5193274e-05 -1.2409831e-05 -0.006551304 0 12029200 -0.0065513214 -0.0065513214 8.1130836e-07 -3.5759809e-07 1.4732806e-05 -1.1941283e-05 -0.0065513214 0 12029300 -0.006551338 -0.006551338 8.1901628e-07 -3.3557871e-07 1.4289874e-05 -1.1497246e-05 -0.006551338 0 12029400 -0.0065513539 -0.0065513539 8.2410001e-07 -3.1522338e-07 1.3863714e-05 -1.107619e-05 -0.0065513539 0 12029500 -0.0065513691 -0.0065513691 8.268359e-07 -2.9640104e-07 1.3453603e-05 -1.0676694e-05 -0.0065513691 0 12029600 -0.0065513837 -0.0065513837 8.2747555e-07 -2.7899115e-07 1.3058851e-05 -1.0297433e-05 -0.0065513837 0 12029700 -0.0065513977 -0.0065513977 8.2624793e-07 -2.6288289e-07 1.2678802e-05 -9.9371757e-06 -0.0065513977 0 12029800 -0.0065514111 -0.0065514111 8.233613e-07 -2.4797436e-07 1.2312832e-05 -9.5947742e-06 -0.0065514111 0 12029900 -0.006551424 -0.006551424 8.1900504e-07 -2.3417181e-07 1.1960346e-05 -9.2691593e-06 -0.006551424 0 12030000 -0.0065514364 -0.0065514364 8.1335124e-07 -2.21389e-07 1.1620777e-05 -8.9593341e-06 -0.0065514364 0 12030100 -0.0065514484 -0.0065514484 8.0655619e-07 -2.0954658e-07 1.1293584e-05 -8.6643689e-06 -0.0065514484 0 12030200 -0.0065514598 -0.0065514598 7.9876182e-07 -1.9857149e-07 1.0978253e-05 -8.383396e-06 -0.0065514598 0 12030300 -0.0065514709 -0.0065514709 7.9009679e-07 -1.8839652e-07 1.0674292e-05 -8.1156055e-06 -0.0065514709 0 12030400 -0.0065514816 -0.0065514816 7.806778e-07 -1.7895979e-07 1.0381234e-05 -7.8602409e-06 -0.0065514816 0 12030500 -0.0065514919 -0.0065514919 7.706105e-07 -1.7020429e-07 1.0098631e-05 -7.6165951e-06 -0.0065514919 0 12030600 -0.0065515019 -0.0065515019 7.5999052e-07 -1.6207754e-07 9.8260562e-06 -7.3840071e-06 -0.0065515019 0 12030700 -0.0065515115 -0.0065515115 7.4890432e-07 -1.545312e-07 9.5631029e-06 -7.1618588e-06 -0.0065515115 0 12030800 -0.0065515209 -0.0065515209 7.3742996e-07 -1.4752075e-07 9.3093821e-06 -6.9495715e-06 -0.0065515209 0 12030900 -0.0065515299 -0.0065515299 7.2563792e-07 -1.4100513e-07 9.0645225e-06 -6.7466036e-06 -0.0065515299 0 12031000 -0.0065515387 -0.0065515387 7.1359164e-07 -1.3494654e-07 8.828169e-06 -6.5524475e-06 -0.0065515387 0 12031100 -0.0065515472 -0.0065515472 7.0134823e-07 -1.2931013e-07 8.5999827e-06 -6.3666279e-06 -0.0065515472 0 12031200 -0.0065515554 -0.0065515554 6.8895899e-07 -1.2406377e-07 8.3796395e-06 -6.1886988e-06 -0.0065515554 0 12031300 -0.0065515634 -0.0065515634 6.7646992e-07 -1.1917786e-07 8.1668296e-06 -6.0182419e-06 -0.0065515634 0 12031400 -0.0065515712 -0.0065515712 6.6392221e-07 -1.1462507e-07 7.9612565e-06 -5.8548648e-06 -0.0065515712 0 12031500 -0.0065515788 -0.0065515788 6.5135264e-07 -1.1038023e-07 7.762637e-06 -5.6981989e-06 -0.0065515788 0 12031600 -0.0065515861 -0.0065515861 6.3879403e-07 -1.0642011e-07 7.5707e-06 -5.5478978e-06 -0.0065515861 0 12031700 -0.0065515933 -0.0065515933 6.262755e-07 -1.0272329e-07 7.3851861e-06 -5.4036363e-06 -0.0065515933 0 12031800 -0.0065516003 -0.0065516003 6.138229e-07 -9.9269986e-08 7.205847e-06 -5.2651083e-06 -0.0065516003 0 12031900 -0.0065516071 -0.0065516071 6.0145903e-07 -9.6041977e-08 7.032445e-06 -5.1320259e-06 -0.0065516071 0 12032000 -0.0065516137 -0.0065516137 5.8920398e-07 -9.3022442e-08 6.8647527e-06 -5.0041183e-06 -0.0065516137 0 12032100 -0.0065516202 -0.0065516202 5.7707535e-07 -9.0195816e-08 6.7025521e-06 -4.8811302e-06 -0.0065516202 0 12032200 -0.0065516265 -0.0065516265 5.6508848e-07 -8.7547778e-08 6.5456346e-06 -4.7628214e-06 -0.0065516265 0 12032300 -0.0065516327 -0.0065516327 5.5325664e-07 -8.5065088e-08 6.3938004e-06 -4.6489654e-06 -0.0065516327 0 12032400 -0.0065516387 -0.0065516387 5.4159127e-07 -8.2735531e-08 6.2468577e-06 -4.5393484e-06 -0.0065516387 0 12032500 -0.0065516446 -0.0065516446 5.3010213e-07 -8.0547813e-08 6.1046232e-06 -4.433769e-06 -0.0065516446 0 12032600 -0.0065516504 -0.0065516504 5.1879744e-07 -7.84915e-08 5.9669208e-06 -4.332037e-06 -0.0065516504 0 12032700 -0.006551656 -0.006551656 5.0768408e-07 -7.6556983e-08 5.833582e-06 -4.2339727e-06 -0.006551656 0 12032800 -0.0065516615 -0.0065516615 4.9676766e-07 -7.4735355e-08 5.7044449e-06 -4.1394066e-06 -0.0065516615 0 12032900 -0.006551667 -0.006551667 4.8605269e-07 -7.3018397e-08 5.5793546e-06 -4.0481781e-06 -0.006551667 0 12033000 -0.0065516723 -0.0065516723 4.7554267e-07 -7.1398531e-08 5.4581622e-06 -3.9601357e-06 -0.0065516723 0 12033100 -0.0065516775 -0.0065516775 4.652402e-07 -6.9868726e-08 5.3407251e-06 -3.8751358e-06 -0.0065516775 0 12033200 -0.0065516826 -0.0065516826 4.5514708e-07 -6.8422491e-08 5.2269065e-06 -3.7930428e-06 -0.0065516826 0 12033300 -0.0065516876 -0.0065516876 4.4526436e-07 -6.7053836e-08 5.1165749e-06 -3.713728e-06 -0.0065516876 0 12033400 -0.0065516925 -0.0065516925 4.3559246e-07 -6.5757227e-08 5.0096043e-06 -3.6370697e-06 -0.0065516925 0 12033500 -0.0065516973 -0.0065516973 4.2613121e-07 -6.4527529e-08 4.9058736e-06 -3.5629524e-06 -0.0065516973 0 12033600 -0.006551702 -0.006551702 4.1687996e-07 -6.3360003e-08 4.8052667e-06 -3.4912668e-06 -0.006551702 0 12033700 -0.0065517067 -0.0065517067 4.0783757e-07 -6.2250263e-08 4.707672e-06 -3.421909e-06 -0.0065517067 0 12033800 -0.0065517112 -0.0065517112 3.990025e-07 -6.1194262e-08 4.6129823e-06 -3.3547806e-06 -0.0065517112 0 12033900 -0.0065517157 -0.0065517157 3.9037288e-07 -6.0188249e-08 4.5210948e-06 -3.2897879e-06 -0.0065517157 0 12034000 -0.0065517201 -0.0065517201 3.8194652e-07 -5.9228736e-08 4.4319107e-06 -3.2268424e-06 -0.0065517201 0 12034100 -0.0065517245 -0.0065517245 3.7372094e-07 -5.8312529e-08 4.3453348e-06 -3.1658595e-06 -0.0065517245 0 12034200 -0.0065517287 -0.0065517287 3.6569346e-07 -5.7436659e-08 4.2612761e-06 -3.106759e-06 -0.0065517287 0 12034300 -0.0065517329 -0.0065517329 3.5786117e-07 -5.6598361e-08 4.1796467e-06 -3.0494648e-06 -0.0065517329 0 12034400 -0.006551737 -0.006551737 3.5022101e-07 -5.579509e-08 4.1003624e-06 -2.9939043e-06 -0.006551737 0 12034500 -0.0065517411 -0.0065517411 3.4276977e-07 -5.5024485e-08 4.0233422e-06 -2.9400084e-06 -0.0065517411 0 12034600 -0.0065517451 -0.0065517451 3.3550411e-07 -5.4284373e-08 3.948508e-06 -2.8877113e-06 -0.0065517451 0 12034700 -0.0065517491 -0.0065517491 3.2842061e-07 -5.3572723e-08 3.8757851e-06 -2.8369506e-06 -0.0065517491 0 12034800 -0.0065517529 -0.0065517529 3.2151575e-07 -5.288766e-08 3.8051013e-06 -2.7876664e-06 -0.0065517529 0 12034900 -0.0065517568 -0.0065517568 3.1478595e-07 -5.2227447e-08 3.7363874e-06 -2.7398021e-06 -0.0065517568 0 12035000 -0.0065517605 -0.0065517605 3.0822762e-07 -5.1590487e-08 3.6695766e-06 -2.6933033e-06 -0.0065517605 0 12035100 -0.0065517643 -0.0065517643 3.0183709e-07 -5.0975283e-08 3.6046049e-06 -2.6481183e-06 -0.0065517643 0 12035200 -0.0065517679 -0.0065517679 2.9561072e-07 -5.0380441e-08 3.5414105e-06 -2.6041979e-06 -0.0065517679 0 12035300 -0.0065517715 -0.0065517715 2.8954482e-07 -4.9804699e-08 3.479934e-06 -2.5614949e-06 -0.0065517715 0 12035400 -0.0065517751 -0.0065517751 2.8363573e-07 -4.9246856e-08 3.4201183e-06 -2.5199642e-06 -0.0065517751 0 12035500 -0.0065517786 -0.0065517786 2.778798e-07 -4.8705821e-08 3.3619082e-06 -2.479563e-06 -0.0065517786 0 12035600 -0.0065517821 -0.0065517821 2.7227339e-07 -4.8180563e-08 3.3052509e-06 -2.4402502e-06 -0.0065517821 0 12035700 -0.0065517855 -0.0065517855 2.668129e-07 -4.7670138e-08 3.2500953e-06 -2.4019865e-06 -0.0065517855 0 12035800 -0.0065517889 -0.0065517889 2.6149476e-07 -4.717366e-08 3.1963923e-06 -2.3647343e-06 -0.0065517889 0 12035900 -0.0065517922 -0.0065517922 2.5631545e-07 -4.6690316e-08 3.1440945e-06 -2.3284578e-06 -0.0065517922 0 12036000 -0.0065517955 -0.0065517955 2.5127146e-07 -4.6219358e-08 3.0931564e-06 -2.2931226e-06 -0.0065517955 0 12036100 -0.0065517987 -0.0065517987 2.4635937e-07 -4.5760071e-08 3.043534e-06 -2.2586958e-06 -0.0065517987 0 12036200 -0.0065518019 -0.0065518019 2.4157579e-07 -4.5311804e-08 2.9951851e-06 -2.225146e-06 -0.0065518019 0 12036300 -0.0065518051 -0.0065518051 2.3691738e-07 -4.487395e-08 2.9480689e-06 -2.1924428e-06 -0.0065518051 0 12036400 -0.0065518082 -0.0065518082 2.3238088e-07 -4.444594e-08 2.9021461e-06 -2.1605575e-06 -0.0065518082 0 12036500 -0.0065518113 -0.0065518113 2.2796307e-07 -4.4027258e-08 2.8573788e-06 -2.1294623e-06 -0.0065518113 0 12036600 -0.0065518144 -0.0065518144 2.236608e-07 -4.3617413e-08 2.8137305e-06 -2.0991307e-06 -0.0065518144 0 12036700 -0.0065518174 -0.0065518174 2.1947098e-07 -4.3215948e-08 2.7711661e-06 -2.0695372e-06 -0.0065518174 0 12036800 -0.0065518204 -0.0065518204 2.1539058e-07 -4.2822449e-08 2.7296515e-06 -2.0406573e-06 -0.0065518204 0 12036900 -0.0065518233 -0.0065518233 2.1141664e-07 -4.243651e-08 2.689154e-06 -2.0124676e-06 -0.0065518233 0 12037000 -0.0065518262 -0.0065518262 2.0754627e-07 -4.2057767e-08 2.6496422e-06 -1.9849456e-06 -0.0065518262 0 12037100 -0.0065518291 -0.0065518291 2.0377663e-07 -4.1685901e-08 2.6110854e-06 -1.9580696e-06 -0.0065518291 0 12037200 -0.006551832 -0.006551832 2.0010495e-07 -4.132057e-08 2.5734544e-06 -1.931819e-06 -0.006551832 0 12037300 -0.0065518348 -0.0065518348 1.9652855e-07 -4.0961488e-08 2.5367209e-06 -1.9061737e-06 -0.0065518348 0 12037400 -0.0065518376 -0.0065518376 1.9304477e-07 -4.0608382e-08 2.5008573e-06 -1.8811146e-06 -0.0065518376 0 12037500 -0.0065518403 -0.0065518403 1.8965105e-07 -4.0260991e-08 2.4658375e-06 -1.8566233e-06 -0.0065518403 0 12037600 -0.006551843 -0.006551843 1.8634489e-07 -3.9919078e-08 2.4316358e-06 -1.8326821e-06 -0.006551843 0 12037700 -0.0065518457 -0.0065518457 1.8312383e-07 -3.9582415e-08 2.3982278e-06 -1.8092739e-06 -0.0065518457 0 12037800 -0.0065518484 -0.0065518484 1.7998551e-07 -3.9250793e-08 2.3655896e-06 -1.7863823e-06 -0.0065518484 0 12037819 -0.0065518489 -0.0065518489 1.7939839e-07 -3.9188339e-08 2.3594735e-06 -1.78209e-06 -0.0065518489 0 Loop time of 43.5805 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655095042195 -0.00655184888528 -0.00655184891174 Force two-norm initial, final = 7.74648e-05 5.14352e-06 Force max component initial, final = 7.49896e-05 1.268e-06 Final line search alpha, max atom move = 1 1.268e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.974 | 38.974 | 38.974 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1671 | 1.1671 | 1.1671 | 0.0 | 2.68 Output | 0.023904 | 0.023904 | 0.023904 | 0.0 | 0.05 Modify | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.31 Other | | 3.282 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12037819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12037819 -0.0065455203 -0.0065455203 0.0086101683 -0.001371374 -0.0010419048 0.028243784 -0.0065455203 0 12037900 -0.0065455807 -0.0065455807 1.2488124e-06 -2.0137234e-05 1.0324846e-05 1.3558825e-05 -0.0065455807 0 12038000 -0.006545613 -0.006545613 1.0704332e-06 3.0441914e-06 2.1719899e-05 -2.1552791e-05 -0.006545613 0 12038100 -0.0065456436 -0.0065456436 1.1164835e-06 2.9911476e-06 2.0989567e-05 -2.0631264e-05 -0.0065456436 0 12038200 -0.0065456727 -0.0065456727 1.1548314e-06 2.9145648e-06 2.0298528e-05 -1.9748598e-05 -0.0065456727 0 12038300 -0.0065457002 -0.0065457002 1.1861811e-06 2.8394447e-06 1.9635745e-05 -1.8916647e-05 -0.0065457002 0 12038400 -0.0065457263 -0.0065457263 1.2112443e-06 2.7658843e-06 1.8999855e-05 -1.8132006e-05 -0.0065457263 0 12038500 -0.0065457511 -0.0065457511 1.230668e-06 2.6939186e-06 1.8389605e-05 -1.739152e-05 -0.0065457511 0 12038600 -0.0065457747 -0.0065457747 1.2450401e-06 2.6235733e-06 1.7803811e-05 -1.6692264e-05 -0.0065457747 0 12038700 -0.0065457972 -0.0065457972 1.2548947e-06 2.5548656e-06 1.7241351e-05 -1.6031532e-05 -0.0065457972 0 12038800 -0.0065458186 -0.0065458186 1.2607168e-06 2.487805e-06 1.670116e-05 -1.5406814e-05 -0.0065458186 0 12038900 -0.0065458391 -0.0065458391 1.2629468e-06 2.4223948e-06 1.6182229e-05 -1.4815784e-05 -0.0065458391 0 12039000 -0.0065458586 -0.0065458586 1.2619845e-06 2.3586322e-06 1.5683603e-05 -1.4256282e-05 -0.0065458586 0 12039100 -0.0065458773 -0.0065458773 1.2581925e-06 2.2965098e-06 1.5204373e-05 -1.3726305e-05 -0.0065458773 0 12039200 -0.0065458951 -0.0065458951 1.2518997e-06 2.2360154e-06 1.4743676e-05 -1.3223992e-05 -0.0065458951 0 12039300 -0.0065459122 -0.0065459122 1.2434042e-06 2.1771332e-06 1.4300694e-05 -1.2747615e-05 -0.0065459122 0 12039400 -0.0065459286 -0.0065459286 1.2329761e-06 2.1198443e-06 1.3874649e-05 -1.2295565e-05 -0.0065459286 0 12039500 -0.0065459444 -0.0065459444 1.2208598e-06 2.0641268e-06 1.34648e-05 -1.1866347e-05 -0.0065459444 0 12039600 -0.0065459595 -0.0065459595 1.2072765e-06 2.0099565e-06 1.3070444e-05 -1.1458571e-05 -0.0065459595 0 12039700 -0.006545974 -0.006545974 1.1924262e-06 1.957307e-06 1.2690913e-05 -1.1070942e-05 -0.006545974 0 12039800 -0.006545988 -0.006545988 1.1764897e-06 1.9061507e-06 1.2325569e-05 -1.0702251e-05 -0.006545988 0 12039900 -0.0065460015 -0.0065460015 1.1596298e-06 1.8564582e-06 1.1973807e-05 -1.0351376e-05 -0.0065460015 0 12040000 -0.0065460145 -0.0065460145 1.1419938e-06 1.8081992e-06 1.1635049e-05 -1.0017266e-05 -0.0065460145 0 12040100 -0.0065460271 -0.0065460271 1.1237139e-06 1.7613425e-06 1.1308744e-05 -9.6989451e-06 -0.0065460271 0 12040200 -0.0065460392 -0.0065460392 1.1049094e-06 1.7158561e-06 1.0994371e-05 -9.3954988e-06 -0.0065460392 0 12040300 -0.0065460509 -0.0065460509 1.0856872e-06 1.6717079e-06 1.0691428e-05 -9.1060745e-06 -0.0065460509 0 12040400 -0.0065460622 -0.0065460622 1.0661435e-06 1.6288651e-06 1.0399441e-05 -8.8298757e-06 -0.0065460622 0 12040500 -0.0065460732 -0.0065460732 1.0463642e-06 1.587295e-06 1.0117955e-05 -8.5661574e-06 -0.0065460732 0 12040600 -0.0065460838 -0.0065460838 1.0264264e-06 1.5469647e-06 9.8465376e-06 -8.3142232e-06 -0.0065460838 0 12040700 -0.0065460941 -0.0065460941 1.0063985e-06 1.5078415e-06 9.5847751e-06 -8.0734211e-06 -0.0065460941 0 12040800 -0.0065461041 -0.0065461041 9.8634179e-07 1.4698929e-06 9.3322734e-06 -7.843141e-06 -0.0065461041 0 12040900 -0.0065461138 -0.0065461138 9.6631052e-07 1.4330866e-06 9.0886562e-06 -7.6228112e-06 -0.0065461138 0 12041000 -0.0065461233 -0.0065461233 9.4635281e-07 1.3973906e-06 8.853564e-06 -7.4118961e-06 -0.0065461233 0 12041100 -0.0065461324 -0.0065461324 9.2651109e-07 1.3627733e-06 8.6266534e-06 -7.2098935e-06 -0.0065461324 0 12041200 -0.0065461414 -0.0065461414 9.0682275e-07 1.3292038e-06 8.4075965e-06 -7.0163321e-06 -0.0065461414 0 12041300 -0.0065461501 -0.0065461501 8.8732051e-07 1.2966514e-06 8.19608e-06 -6.8307698e-06 -0.0065461501 0 12041400 -0.0065461585 -0.0065461585 8.6803293e-07 1.265086e-06 7.9918042e-06 -6.6527914e-06 -0.0065461585 0 12041500 -0.0065461668 -0.0065461668 8.4898475e-07 1.2344782e-06 7.7944828e-06 -6.4820068e-06 -0.0065461668 0 12041600 -0.0065461749 -0.0065461749 8.3019732e-07 1.2047992e-06 7.6038421e-06 -6.3180493e-06 -0.0065461749 0 12041700 -0.0065461827 -0.0065461827 8.1168885e-07 1.1760206e-06 7.4196201e-06 -6.1605742e-06 -0.0065461827 0 12041800 -0.0065461904 -0.0065461904 7.9347477e-07 1.1481149e-06 7.2415664e-06 -6.009257e-06 -0.0065461904 0 12041900 -0.0065461979 -0.0065461979 7.75568e-07 1.1210551e-06 7.0694414e-06 -5.8637925e-06 -0.0065461979 0 12042000 -0.0065462053 -0.0065462053 7.5797917e-07 1.0948149e-06 6.9030155e-06 -5.7238929e-06 -0.0065462053 0 12042100 -0.0065462125 -0.0065462125 7.4071689e-07 1.0693687e-06 6.7420695e-06 -5.5892875e-06 -0.0065462125 0 12042200 -0.0065462195 -0.0065462195 7.2378791e-07 1.0446914e-06 6.5863929e-06 -5.4597206e-06 -0.0065462195 0 12042300 -0.0065462264 -0.0065462264 7.0719736e-07 1.0207588e-06 6.4357848e-06 -5.3349515e-06 -0.0065462264 0 12042400 -0.0065462331 -0.0065462331 6.9094886e-07 9.9754729e-07 6.2900522e-06 -5.2147529e-06 -0.0065462331 0 12042500 -0.0065462397 -0.0065462397 6.7504475e-07 9.7503379e-07 6.1490106e-06 -5.0989101e-06 -0.0065462397 0 12042600 -0.0065462462 -0.0065462462 6.5948617e-07 9.5319599e-07 6.0124831e-06 -4.9872206e-06 -0.0065462462 0 12042700 -0.0065462526 -0.0065462526 6.4427326e-07 9.3201222e-07 5.8803004e-06 -4.8794928e-06 -0.0065462526 0 12042800 -0.0065462588 -0.0065462588 6.2940517e-07 9.114614e-07 5.7522998e-06 -4.7755457e-06 -0.0065462588 0 12042900 -0.0065462649 -0.0065462649 6.1488028e-07 8.9152313e-07 5.6283258e-06 -4.6752081e-06 -0.0065462649 0 12043000 -0.006546271 -0.006546271 6.0069622e-07 8.7217758e-07 5.5082291e-06 -4.578318e-06 -0.006546271 0 12043100 -0.0065462769 -0.0065462769 5.8684999e-07 8.5340555e-07 5.3918666e-06 -4.4847221e-06 -0.0065462769 0 12043200 -0.0065462827 -0.0065462827 5.7333806e-07 8.3518844e-07 5.2791009e-06 -4.3942752e-06 -0.0065462827 0 12043300 -0.0065462884 -0.0065462884 5.6015639e-07 8.175082e-07 5.1698005e-06 -4.3068396e-06 -0.0065462884 0 12043400 -0.006546294 -0.006546294 5.4730051e-07 8.0034736e-07 5.0638391e-06 -4.2222849e-06 -0.006546294 0 12043500 -0.0065462995 -0.0065462995 5.3476566e-07 7.8368904e-07 4.9610954e-06 -4.1404874e-06 -0.0065462995 0 12043600 -0.0065463049 -0.0065463049 5.2254669e-07 7.6751684e-07 4.8614531e-06 -4.0613298e-06 -0.0065463049 0 12043700 -0.0065463103 -0.0065463103 5.1063824e-07 7.5181492e-07 4.7648006e-06 -3.9847008e-06 -0.0065463103 0 12043800 -0.0065463155 -0.0065463155 4.9903474e-07 7.3656797e-07 4.6710307e-06 -3.9104945e-06 -0.0065463155 0 12043900 -0.0065463207 -0.0065463207 4.8773045e-07 7.2176114e-07 4.5800406e-06 -3.8386104e-06 -0.0065463207 0 12044000 -0.0065463258 -0.0065463258 4.7671946e-07 7.073801e-07 4.4917315e-06 -3.7689532e-06 -0.0065463258 0 12044100 -0.0065463309 -0.0065463309 4.6599578e-07 6.9341097e-07 4.4060085e-06 -3.7014321e-06 -0.0065463309 0 12044200 -0.0065463358 -0.0065463358 4.5555333e-07 6.7984033e-07 4.3227804e-06 -3.6359608e-06 -0.0065463358 0 12044300 -0.0065463407 -0.0065463407 4.45386e-07 6.6665523e-07 4.2419597e-06 -3.572457e-06 -0.0065463407 0 12044400 -0.0065463455 -0.0065463455 4.354876e-07 6.5384313e-07 4.1634623e-06 -3.5108426e-06 -0.0065463455 0 12044500 -0.0065463503 -0.0065463503 4.2585199e-07 6.4139191e-07 4.0872073e-06 -3.4510433e-06 -0.0065463503 0 12044600 -0.006546355 -0.006546355 4.16473e-07 6.2928987e-07 4.0131171e-06 -3.392988e-06 -0.006546355 0 12044700 -0.0065463596 -0.0065463596 4.0734449e-07 6.1752569e-07 3.9411169e-06 -3.3366092e-06 -0.0065463596 0 12044800 -0.0065463641 -0.0065463641 3.9846035e-07 6.0608844e-07 3.871135e-06 -3.2818424e-06 -0.0065463641 0 12044900 -0.0065463686 -0.0065463686 3.8981456e-07 5.9496756e-07 3.8031023e-06 -3.2286262e-06 -0.0065463686 0 12045000 -0.0065463731 -0.0065463731 3.814011e-07 5.8415284e-07 3.7369525e-06 -3.176902e-06 -0.0065463731 0 12045100 -0.0065463775 -0.0065463775 3.7321407e-07 5.7363442e-07 3.6726216e-06 -3.1266138e-06 -0.0065463775 0 12045200 -0.0065463818 -0.0065463818 3.6524762e-07 5.6340279e-07 3.6100483e-06 -3.0777082e-06 -0.0065463818 0 12045300 -0.0065463861 -0.0065463861 3.57496e-07 5.5344873e-07 3.5491735e-06 -3.0301342e-06 -0.0065463861 0 12045400 -0.0065463903 -0.0065463903 3.4995353e-07 5.4376336e-07 3.4899403e-06 -2.9838431e-06 -0.0065463903 0 12045500 -0.0065463945 -0.0065463945 3.4261465e-07 5.343381e-07 3.4322941e-06 -2.9387883e-06 -0.0065463945 0 12045600 -0.0065463986 -0.0065463986 3.354739e-07 5.2516467e-07 3.3761822e-06 -2.8949251e-06 -0.0065463986 0 12045700 -0.0065464027 -0.0065464027 3.2852589e-07 5.1623504e-07 3.3215538e-06 -2.8522112e-06 -0.0065464027 0 12045800 -0.0065464067 -0.0065464067 3.2176539e-07 5.0754149e-07 3.2683602e-06 -2.8106056e-06 -0.0065464067 0 12045900 -0.0065464107 -0.0065464107 3.1518724e-07 4.9907656e-07 3.2165545e-06 -2.7700694e-06 -0.0065464107 0 12046000 -0.0065464147 -0.0065464147 3.0878639e-07 4.90833e-07 3.1660914e-06 -2.7305652e-06 -0.0065464147 0 12046100 -0.0065464186 -0.0065464186 3.0255792e-07 4.8280387e-07 3.1169272e-06 -2.6920573e-06 -0.0065464186 0 12046200 -0.0065464224 -0.0065464224 2.9649702e-07 4.7498243e-07 3.0690202e-06 -2.6545115e-06 -0.0065464224 0 12046300 -0.0065464262 -0.0065464262 2.9059897e-07 4.6736217e-07 3.0223297e-06 -2.617895e-06 -0.0065464262 0 12046400 -0.00654643 -0.00654643 2.8485919e-07 4.5993683e-07 2.9768169e-06 -2.5821762e-06 -0.00654643 0 12046500 -0.0065464337 -0.0065464337 2.792732e-07 4.5270032e-07 2.9324443e-06 -2.547325e-06 -0.0065464337 0 12046600 -0.0065464374 -0.0065464374 2.7383664e-07 4.456468e-07 2.8891756e-06 -2.5133125e-06 -0.0065464374 0 12046700 -0.0065464411 -0.0065464411 2.6854524e-07 4.3877061e-07 2.846976e-06 -2.4801109e-06 -0.0065464411 0 12046800 -0.0065464447 -0.0065464447 2.6339486e-07 4.3206625e-07 2.805812e-06 -2.4476936e-06 -0.0065464447 0 12046900 -0.0065464483 -0.0065464483 2.5838145e-07 4.2552847e-07 2.765651e-06 -2.4160351e-06 -0.0065464483 0 12047000 -0.0065464518 -0.0065464518 2.5350109e-07 4.1915215e-07 2.7264619e-06 -2.3851107e-06 -0.0065464518 0 12047100 -0.0065464553 -0.0065464553 2.4874996e-07 4.1293238e-07 2.6882145e-06 -2.354897e-06 -0.0065464553 0 12047200 -0.0065464588 -0.0065464588 2.4412432e-07 4.0686438e-07 2.6508798e-06 -2.3253712e-06 -0.0065464588 0 12047300 -0.0065464622 -0.0065464622 2.3962056e-07 4.0094354e-07 2.6144297e-06 -2.2965116e-06 -0.0065464622 0 12047400 -0.0065464656 -0.0065464656 2.3523515e-07 3.9516542e-07 2.5788372e-06 -2.2682972e-06 -0.0065464656 0 12047500 -0.006546469 -0.006546469 2.3096468e-07 3.8952573e-07 2.5440763e-06 -2.240708e-06 -0.006546469 0 12047600 -0.0065464723 -0.0065464723 2.2680582e-07 3.8402031e-07 2.5101217e-06 -2.2137246e-06 -0.0065464723 0 12047700 -0.0065464756 -0.0065464756 2.2275532e-07 3.7864513e-07 2.4769491e-06 -2.1873283e-06 -0.0065464756 0 12047800 -0.0065464789 -0.0065464789 2.1881007e-07 3.7339634e-07 2.4445352e-06 -2.1615013e-06 -0.0065464789 0 12047819 -0.0065464795 -0.0065464795 2.1807212e-07 3.7241305e-07 2.4384604e-06 -2.1566571e-06 -0.0065464795 0 Loop time of 43.6061 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654552034418 -0.00654647945931 -0.00654647949181 Force two-norm initial, final = 7.71537e-05 5.70084e-06 Force max component initial, final = 7.46566e-05 1.35725e-06 Final line search alpha, max atom move = 1 1.35725e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.158 | 39.158 | 39.158 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0166 | 1.0166 | 1.0166 | 0.0 | 2.33 Output | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.01 Modify | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.11 Other | | 3.38 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12047819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12047819 -0.0065406395 -0.0065406395 0.0080791294 -0.0019073072 -0.00062642403 0.02677112 -0.0065406395 0 12047900 -0.0065406943 -0.0065406943 1.9159396e-06 -1.8513705e-05 1.2989257e-05 1.1272266e-05 -0.0065406943 0 12048000 -0.006540724 -0.006540724 1.7066809e-06 6.2850749e-06 2.0288715e-05 -2.1453747e-05 -0.006540724 0 12048100 -0.0065407522 -0.0065407522 1.7203916e-06 6.1249853e-06 1.9604428e-05 -2.0568238e-05 -0.0065407522 0 12048200 -0.006540779 -0.006540779 1.7284196e-06 5.9399856e-06 1.8964947e-05 -1.9719674e-05 -0.006540779 0 12048300 -0.0065408045 -0.0065408045 1.7313244e-06 5.7613147e-06 1.8351541e-05 -1.8918882e-05 -0.0065408045 0 12048400 -0.0065408287 -0.0065408287 1.7296864e-06 5.5888265e-06 1.7762936e-05 -1.8162703e-05 -0.0065408287 0 12048500 -0.0065408518 -0.0065408518 1.7240309e-06 5.4223108e-06 1.7197984e-05 -1.7448202e-05 -0.0065408518 0 12048600 -0.0065408738 -0.0065408738 1.7148336e-06 5.2615632e-06 1.6655597e-05 -1.6772659e-05 -0.0065408738 0 12048700 -0.0065408948 -0.0065408948 1.7025247e-06 5.1063847e-06 1.6134744e-05 -1.6133555e-05 -0.0065408948 0 12048800 -0.0065409149 -0.0065409149 1.6874933e-06 4.9565819e-06 1.5634449e-05 -1.5528551e-05 -0.0065409149 0 12048900 -0.0065409342 -0.0065409342 1.6700909e-06 4.8119671e-06 1.5153784e-05 -1.4955479e-05 -0.0065409342 0 12049000 -0.0065409526 -0.0065409526 1.6506351e-06 4.6723583e-06 1.469187e-05 -1.4412323e-05 -0.0065409526 0 12049100 -0.0065409702 -0.0065409702 1.6294122e-06 4.5375788e-06 1.424787e-05 -1.3897213e-05 -0.0065409702 0 12049200 -0.0065409872 -0.0065409872 1.6066805e-06 4.4074578e-06 1.3820993e-05 -1.3408409e-05 -0.0065409872 0 12049300 -0.0065410034 -0.0065410034 1.5826727e-06 4.2818294e-06 1.3410483e-05 -1.2944294e-05 -0.0065410034 0 12049400 -0.0065410191 -0.0065410191 1.5575982e-06 4.1605334e-06 1.3015624e-05 -1.2503363e-05 -0.0065410191 0 12049500 -0.0065410342 -0.0065410342 1.5316449e-06 4.0434146e-06 1.2635735e-05 -1.2084215e-05 -0.0065410342 0 12049600 -0.0065410487 -0.0065410487 1.504982e-06 3.9303232e-06 1.2270168e-05 -1.1685545e-05 -0.0065410487 0 12049700 -0.0065410627 -0.0065410627 1.4777607e-06 3.8211141e-06 1.1918305e-05 -1.1306137e-05 -0.0065410627 0 12049800 -0.0065410762 -0.0065410762 1.4501166e-06 3.7156473e-06 1.157956e-05 -1.0944857e-05 -0.0065410762 0 12049900 -0.0065410892 -0.0065410892 1.4221709e-06 3.6137875e-06 1.1253374e-05 -1.0600648e-05 -0.0065410892 0 12050000 -0.0065411018 -0.0065411018 1.3940317e-06 3.5154042e-06 1.0939214e-05 -1.0272523e-05 -0.0065411018 0 12050100 -0.0065411141 -0.0065411141 1.3657949e-06 3.4203713e-06 1.0636573e-05 -9.959559e-06 -0.0065411141 0 12050200 -0.0065411259 -0.0065411259 1.3375461e-06 3.3285671e-06 1.0344967e-05 -9.6608958e-06 -0.0065411259 0 12050300 -0.0065411374 -0.0065411374 1.3093609e-06 3.2398744e-06 1.0063936e-05 -9.3757281e-06 -0.0065411374 0 12050400 -0.0065411485 -0.0065411485 1.281306e-06 3.15418e-06 9.793041e-06 -9.1033029e-06 -0.0065411485 0 12050500 -0.0065411593 -0.0065411593 1.2534402e-06 3.0713747e-06 9.5318617e-06 -8.8429158e-06 -0.0065411593 0 12050600 -0.0065411698 -0.0065411698 1.225815e-06 2.9913535e-06 9.2799987e-06 -8.5939071e-06 -0.0065411698 0 12050700 -0.00654118 -0.00654118 1.1984753e-06 2.9140148e-06 9.0370702e-06 -8.3556591e-06 -0.00654118 0 12050800 -0.00654119 -0.00654119 1.1714601e-06 2.8392611e-06 8.802712e-06 -8.1275928e-06 -0.00654119 0 12050900 -0.0065411996 -0.0065411996 1.1448031e-06 2.7669982e-06 8.5765764e-06 -7.9091654e-06 -0.0065411996 0 12051000 -0.0065412091 -0.0065412091 1.118533e-06 2.6971355e-06 8.358331e-06 -7.6998674e-06 -0.0065412091 0 12051100 -0.0065412183 -0.0065412183 1.0926744e-06 2.6295855e-06 8.1476588e-06 -7.4992211e-06 -0.0065412183 0 12051200 -0.0065412272 -0.0065412272 1.0672477e-06 2.5642642e-06 7.9442563e-06 -7.3067775e-06 -0.0065412272 0 12051300 -0.006541236 -0.006541236 1.0422699e-06 2.5010906e-06 7.7478341e-06 -7.1221149e-06 -0.006541236 0 12051400 -0.0065412446 -0.0065412446 1.0177549e-06 2.4399867e-06 7.5581151e-06 -6.9448371e-06 -0.0065412446 0 12051500 -0.0065412529 -0.0065412529 9.9371363e-07 2.3808774e-06 7.3748345e-06 -6.7745711e-06 -0.0065412529 0 12051600 -0.0065412611 -0.0065412611 9.7015448e-07 2.3236904e-06 7.1977393e-06 -6.6109663e-06 -0.0065412611 0 12051700 -0.0065412691 -0.0065412691 9.4708361e-07 2.2683561e-06 7.0265871e-06 -6.4536924e-06 -0.0065412691 0 12051800 -0.006541277 -0.006541277 9.2450512e-07 2.2148075e-06 6.8611464e-06 -6.3024386e-06 -0.006541277 0 12051900 -0.0065412847 -0.0065412847 9.0242129e-07 2.1629802e-06 6.7011954e-06 -6.1569117e-06 -0.0065412847 0 12052000 -0.0065412922 -0.0065412922 8.8083281e-07 2.112812e-06 6.5465221e-06 -6.0168356e-06 -0.0065412922 0 12052100 -0.0065412996 -0.0065412996 8.5973893e-07 2.0642433e-06 6.3969233e-06 -5.8819497e-06 -0.0065412996 0 12052200 -0.0065413068 -0.0065413068 8.3913762e-07 2.0172165e-06 6.2522045e-06 -5.7520081e-06 -0.0065413068 0 12052300 -0.006541314 -0.006541314 8.1902575e-07 1.9716763e-06 6.1121797e-06 -5.6267788e-06 -0.006541314 0 12052400 -0.0065413209 -0.0065413209 7.9939924e-07 1.9275696e-06 5.9766705e-06 -5.5060423e-06 -0.0065413209 0 12052500 -0.0065413278 -0.0065413278 7.8025311e-07 1.884845e-06 5.8455061e-06 -5.3895917e-06 -0.0065413278 0 12052600 -0.0065413345 -0.0065413345 7.6158167e-07 1.8434532e-06 5.7185228e-06 -5.277231e-06 -0.0065413345 0 12052700 -0.0065413412 -0.0065413412 7.433786e-07 1.8033469e-06 5.5955639e-06 -5.168775e-06 -0.0065413412 0 12052800 -0.0065413477 -0.0065413477 7.2563699e-07 1.7644803e-06 5.4764789e-06 -5.0640482e-06 -0.0065413477 0 12052900 -0.0065413541 -0.0065413541 7.0834951e-07 1.7268095e-06 5.3611239e-06 -4.9628849e-06 -0.0065413541 0 12053000 -0.0065413604 -0.0065413604 6.9150839e-07 1.6902922e-06 5.2493607e-06 -4.8651278e-06 -0.0065413604 0 12053100 -0.0065413666 -0.0065413666 6.7510559e-07 1.6548878e-06 5.1410569e-06 -4.7706279e-06 -0.0065413666 0 12053200 -0.0065413727 -0.0065413727 6.5913275e-07 1.620557e-06 5.0360854e-06 -4.6792441e-06 -0.0065413727 0 12053300 -0.0065413787 -0.0065413787 6.4358134e-07 1.5872621e-06 4.9343243e-06 -4.5908424e-06 -0.0065413787 0 12053400 -0.0065413847 -0.0065413847 6.2844263e-07 1.5549669e-06 4.8356568e-06 -4.5052958e-06 -0.0065413847 0 12053500 -0.0065413905 -0.0065413905 6.137078e-07 1.5236366e-06 4.7399706e-06 -4.4224838e-06 -0.0065413905 0 12053600 -0.0065413963 -0.0065413963 5.9936794e-07 1.4932373e-06 4.6471582e-06 -4.3422917e-06 -0.0065413963 0 12053700 -0.006541402 -0.006541402 5.8541408e-07 1.4637369e-06 4.5571162e-06 -4.2646109e-06 -0.006541402 0 12053800 -0.0065414076 -0.0065414076 5.7183725e-07 1.4351042e-06 4.4697454e-06 -4.1893379e-06 -0.0065414076 0 12053900 -0.0065414131 -0.0065414131 5.5862847e-07 1.4073092e-06 4.3849506e-06 -4.1163744e-06 -0.0065414131 0 12054000 -0.0065414185 -0.0065414185 5.4577881e-07 1.3803231e-06 4.3026403e-06 -4.045627e-06 -0.0065414185 0 12054100 -0.0065414239 -0.0065414239 5.3327938e-07 1.3541181e-06 4.2227267e-06 -3.9770067e-06 -0.0065414239 0 12054200 -0.0065414292 -0.0065414292 5.211214e-07 1.3286674e-06 4.1451255e-06 -3.9104288e-06 -0.0065414292 0 12054300 -0.0065414345 -0.0065414345 5.0929613e-07 1.3039454e-06 4.0697556e-06 -3.8458126e-06 -0.0065414345 0 12054400 -0.0065414397 -0.0065414397 4.9779496e-07 1.2799271e-06 3.9965391e-06 -3.7830814e-06 -0.0065414397 0 12054500 -0.0065414448 -0.0065414448 4.8660938e-07 1.2565888e-06 3.9254013e-06 -3.7221619e-06 -0.0065414448 0 12054600 -0.0065414498 -0.0065414498 4.7573105e-07 1.2339075e-06 3.8562701e-06 -3.6629844e-06 -0.0065414498 0 12054700 -0.0065414548 -0.0065414548 4.6515171e-07 1.211861e-06 3.7890764e-06 -3.6054823e-06 -0.0065414548 0 12054800 -0.0065414598 -0.0065414598 4.5486328e-07 1.190428e-06 3.7237539e-06 -3.549592e-06 -0.0065414598 0 12054900 -0.0065414647 -0.0065414647 4.448578e-07 1.169588e-06 3.6602385e-06 -3.495253e-06 -0.0065414647 0 12055000 -0.0065414695 -0.0065414695 4.3512749e-07 1.1493211e-06 3.5984688e-06 -3.4424074e-06 -0.0065414695 0 12055100 -0.0065414743 -0.0065414743 4.2566471e-07 1.1296084e-06 3.5383858e-06 -3.391e-06 -0.0065414743 0 12055200 -0.006541479 -0.006541479 4.16462e-07 1.1104315e-06 3.4799325e-06 -3.3409779e-06 -0.006541479 0 12055300 -0.0065414836 -0.0065414836 4.0751205e-07 1.0917726e-06 3.4230543e-06 -3.2922907e-06 -0.0065414836 0 12055400 -0.0065414883 -0.0065414883 3.9880771e-07 1.0736148e-06 3.3676985e-06 -3.2448902e-06 -0.0065414883 0 12055500 -0.0065414928 -0.0065414928 3.90342e-07 1.0559417e-06 3.3138145e-06 -3.1987302e-06 -0.0065414928 0 12055600 -0.0065414973 -0.0065414973 3.8210812e-07 1.0387373e-06 3.2613535e-06 -3.1537665e-06 -0.0065414973 0 12055700 -0.0065415018 -0.0065415018 3.7409942e-07 1.0219865e-06 3.2102687e-06 -3.109957e-06 -0.0065415018 0 12055800 -0.0065415062 -0.0065415062 3.6630943e-07 1.0056746e-06 3.1605149e-06 -3.0672611e-06 -0.0065415062 0 12055900 -0.0065415106 -0.0065415106 3.5873182e-07 9.8978727e-07 3.1120485e-06 -3.0256403e-06 -0.0065415106 0 12056000 -0.006541515 -0.006541515 3.5136045e-07 9.7431102e-07 3.0648276e-06 -2.9850573e-06 -0.006541515 0 12056100 -0.0065415192 -0.0065415192 3.4418932e-07 9.5923261e-07 3.0188121e-06 -2.9454767e-06 -0.0065415192 0 12056200 -0.0065415235 -0.0065415235 3.3721262e-07 9.4453935e-07 2.9739629e-06 -2.9068644e-06 -0.0065415235 0 12056300 -0.0065415277 -0.0065415277 3.3042467e-07 9.30219e-07 2.9302427e-06 -2.8691877e-06 -0.0065415277 0 12056400 -0.0065415319 -0.0065415319 3.2381994e-07 9.1625974e-07 2.8876154e-06 -2.8324153e-06 -0.0065415319 0 12056500 -0.006541536 -0.006541536 3.1739309e-07 9.0265021e-07 2.8460463e-06 -2.7965172e-06 -0.006541536 0 12056600 -0.0065415401 -0.0065415401 3.1113887e-07 8.893794e-07 2.8055018e-06 -2.7614646e-06 -0.0065415401 0 12056700 -0.0065415441 -0.0065415441 3.0505224e-07 8.7643671e-07 2.7659497e-06 -2.7272297e-06 -0.0065415441 0 12056800 -0.0065415482 -0.0065415482 2.9912828e-07 8.6381192e-07 2.7273589e-06 -2.693786e-06 -0.0065415482 0 12056900 -0.0065415521 -0.0065415521 2.9336218e-07 8.5149517e-07 2.6896994e-06 -2.661108e-06 -0.0065415521 0 12057000 -0.0065415561 -0.0065415561 2.8774932e-07 8.3947695e-07 2.6529423e-06 -2.6291712e-06 -0.0065415561 0 12057100 -0.00654156 -0.00654156 2.8228519e-07 8.2774806e-07 2.6170596e-06 -2.5979521e-06 -0.00654156 0 12057200 -0.0065415639 -0.0065415639 2.7696539e-07 8.1629965e-07 2.5820244e-06 -2.5674279e-06 -0.0065415639 0 12057300 -0.0065415677 -0.0065415677 2.717857e-07 8.0512315e-07 2.5478109e-06 -2.5375769e-06 -0.0065415677 0 12057400 -0.0065415715 -0.0065415715 2.6674197e-07 7.9421032e-07 2.5143939e-06 -2.5083783e-06 -0.0065415715 0 12057500 -0.0065415753 -0.0065415753 2.6183023e-07 7.8355317e-07 2.4817493e-06 -2.4798118e-06 -0.0065415753 0 12057600 -0.006541579 -0.006541579 2.5704658e-07 7.7314401e-07 2.4498539e-06 -2.4518582e-06 -0.006541579 0 12057700 -0.0065415827 -0.0065415827 2.5238725e-07 7.6297539e-07 2.418685e-06 -2.4244987e-06 -0.0065415827 0 12057800 -0.0065415864 -0.0065415864 2.4784861e-07 7.5304016e-07 2.388221e-06 -2.3977153e-06 -0.0065415864 0 12057819 -0.0065415871 -0.0065415871 2.4699962e-07 7.5117827e-07 2.3825108e-06 -2.3926902e-06 -0.0065415871 0 Loop time of 43.8387 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654063945131 -0.00654158705582 -0.00654158709237 Force two-norm initial, final = 7.32796e-05 6.04517e-06 Force max component initial, final = 7.08039e-05 1.38528e-06 Final line search alpha, max atom move = 1 1.38528e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.472 | 39.472 | 39.472 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.274 | 1.274 | 1.274 | 0.0 | 2.91 Output | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.05 Modify | 0.027337 | 0.027337 | 0.027337 | 0.0 | 0.06 Other | | 3.042 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12057819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12057819 -0.0065415897 -0.0065415897 -3.4690449e-06 1.9057497e-08 4.6800334e-06 -1.5106226e-05 -0.0065415897 0 12057900 -0.0065415927 -0.0065415927 2.4249458e-07 7.3764798e-07 2.3690033e-06 -2.3791676e-06 -0.0065415927 0 12058000 -0.0065415963 -0.0065415963 2.3830771e-07 7.3134993e-07 2.3210763e-06 -2.3375031e-06 -0.0065415963 0 12058100 -0.0065415999 -0.0065415999 2.3415538e-07 7.221803e-07 2.2928198e-06 -2.312534e-06 -0.0065415999 0 12058200 -0.0065416034 -0.0065416034 2.3010855e-07 7.13189e-07 2.2652117e-06 -2.288075e-06 -0.0065416034 0 12058300 -0.006541607 -0.006541607 2.2616416e-07 7.0439589e-07 2.2382024e-06 -2.2641058e-06 -0.006541607 0 12058400 -0.0065416105 -0.0065416105 2.2231923e-07 6.9579531e-07 2.2117746e-06 -2.2406122e-06 -0.0065416105 0 12058500 -0.0065416139 -0.0065416139 2.1857085e-07 6.873817e-07 2.1859115e-06 -2.2175806e-06 -0.0065416139 0 12058600 -0.0065416174 -0.0065416174 2.1491625e-07 6.7914973e-07 2.160597e-06 -2.194998e-06 -0.0065416174 0 12058700 -0.0065416208 -0.0065416208 2.1135271e-07 6.7109421e-07 2.1358154e-06 -2.1728515e-06 -0.0065416208 0 12058800 -0.0065416242 -0.0065416242 2.0787758e-07 6.6321011e-07 2.1115517e-06 -2.1511291e-06 -0.0065416242 0 12058900 -0.0065416275 -0.0065416275 2.0448833e-07 6.5549262e-07 2.0877914e-06 -2.129819e-06 -0.0065416275 0 12059000 -0.0065416309 -0.0065416309 2.0118248e-07 6.4793703e-07 2.0645202e-06 -2.1089098e-06 -0.0065416309 0 12059100 -0.0065416342 -0.0065416342 1.9795765e-07 6.4053884e-07 2.0417245e-06 -2.0883904e-06 -0.0065416342 0 12059200 -0.0065416375 -0.0065416375 1.948115e-07 6.3329364e-07 2.0193912e-06 -2.0682504e-06 -0.0065416375 0 12059300 -0.0065416407 -0.0065416407 1.9174179e-07 6.261972e-07 1.9975076e-06 -2.0484794e-06 -0.0065416407 0 12059400 -0.0065416439 -0.0065416439 1.8874634e-07 6.1924543e-07 1.9760612e-06 -2.0290676e-06 -0.0065416439 0 12059500 -0.0065416472 -0.0065416472 1.8582303e-07 6.1243435e-07 1.9550401e-06 -2.0100053e-06 -0.0065416472 0 12059600 -0.0065416503 -0.0065416503 1.8296983e-07 6.0576012e-07 1.9344328e-06 -1.9912834e-06 -0.0065416503 0 12059700 -0.0065416535 -0.0065416535 1.8018472e-07 5.9921902e-07 1.9142281e-06 -1.9728929e-06 -0.0065416535 0 12059800 -0.0065416566 -0.0065416566 1.7746582e-07 5.9280747e-07 1.8944152e-06 -1.9548252e-06 -0.0065416566 0 12059900 -0.0065416598 -0.0065416598 1.7481124e-07 5.8652198e-07 1.8749836e-06 -1.9370719e-06 -0.0065416598 0 12060000 -0.0065416629 -0.0065416629 1.7221917e-07 5.8035917e-07 1.8559232e-06 -1.9196248e-06 -0.0065416629 0 12060100 -0.0065416659 -0.0065416659 1.6968787e-07 5.7431577e-07 1.8372242e-06 -1.9024763e-06 -0.0065416659 0 12060200 -0.006541669 -0.006541669 1.6721563e-07 5.6838864e-07 1.818877e-06 -1.8856187e-06 -0.006541669 0 12060300 -0.006541672 -0.006541672 1.6480083e-07 5.6257471e-07 1.8008725e-06 -1.8690447e-06 -0.006541672 0 12060400 -0.006541675 -0.006541675 1.6244184e-07 5.56871e-07 1.7832018e-06 -1.8527472e-06 -0.006541675 0 12060500 -0.006541678 -0.006541678 1.6013713e-07 5.5127465e-07 1.7658561e-06 -1.8367194e-06 -0.006541678 0 12060600 -0.006541681 -0.006541681 1.578852e-07 5.4578286e-07 1.7488272e-06 -1.8209545e-06 -0.006541681 0 12060700 -0.0065416839 -0.0065416839 1.5568459e-07 5.4039296e-07 1.732107e-06 -1.8054462e-06 -0.0065416839 0 12060800 -0.0065416869 -0.0065416869 1.535339e-07 5.3510231e-07 1.7156875e-06 -1.7901881e-06 -0.0065416869 0 12060900 -0.0065416898 -0.0065416898 1.5143176e-07 5.2990838e-07 1.6995613e-06 -1.7751744e-06 -0.0065416898 0 12061000 -0.0065416926 -0.0065416926 1.4937686e-07 5.2480874e-07 1.6837208e-06 -1.760399e-06 -0.0065416926 0 12061100 -0.0065416955 -0.0065416955 1.4736788e-07 5.1980097e-07 1.668159e-06 -1.7458563e-06 -0.0065416955 0 12061200 -0.0065416984 -0.0065416984 1.4540361e-07 5.148828e-07 1.6528689e-06 -1.7315409e-06 -0.0065416984 0 12061300 -0.0065417012 -0.0065417012 1.4348282e-07 5.1005195e-07 1.6378438e-06 -1.7174473e-06 -0.0065417012 0 12061400 -0.006541704 -0.006541704 1.4160435e-07 5.0530628e-07 1.6230772e-06 -1.7035704e-06 -0.006541704 0 12061500 -0.0065417068 -0.0065417068 1.3976705e-07 5.0064367e-07 1.6085627e-06 -1.6899052e-06 -0.0065417068 0 12061600 -0.0065417096 -0.0065417096 1.3796984e-07 4.9606209e-07 1.5942942e-06 -1.6764468e-06 -0.0065417096 0 12061700 -0.0065417123 -0.0065417123 1.3621162e-07 4.9155954e-07 1.5802658e-06 -1.6631904e-06 -0.0065417123 0 12061800 -0.0065417151 -0.0065417151 1.3449138e-07 4.8713411e-07 1.5664716e-06 -1.6501316e-06 -0.0065417151 0 12061900 -0.0065417178 -0.0065417178 1.3280811e-07 4.8278394e-07 1.5529062e-06 -1.6372658e-06 -0.0065417178 0 12062000 -0.0065417205 -0.0065417205 1.3116082e-07 4.785072e-07 1.5395639e-06 -1.6245886e-06 -0.0065417205 0 12062100 -0.0065417232 -0.0065417232 1.2954859e-07 4.7430216e-07 1.5264396e-06 -1.612096e-06 -0.0065417232 0 12062200 -0.0065417258 -0.0065417258 1.2797047e-07 4.7016709e-07 1.5135282e-06 -1.5997838e-06 -0.0065417258 0 12062300 -0.0065417285 -0.0065417285 1.2642559e-07 4.6610034e-07 1.5008246e-06 -1.5876481e-06 -0.0065417285 0 12062400 -0.0065417311 -0.0065417311 1.2491307e-07 4.6210031e-07 1.488324e-06 -1.575685e-06 -0.0065417311 0 12062500 -0.0065417337 -0.0065417337 1.2343209e-07 4.5816542e-07 1.4760217e-06 -1.5638908e-06 -0.0065417337 0 12062600 -0.0065417363 -0.0065417363 1.2198181e-07 4.5429417e-07 1.4639132e-06 -1.5522619e-06 -0.0065417363 0 12062700 -0.0065417389 -0.0065417389 1.2056146e-07 4.5048507e-07 1.451994e-06 -1.5407947e-06 -0.0065417389 0 12062800 -0.0065417415 -0.0065417415 1.1917026e-07 4.4673672e-07 1.4402598e-06 -1.5294858e-06 -0.0065417415 0 12062900 -0.006541744 -0.006541744 1.1780747e-07 4.4304771e-07 1.4287065e-06 -1.5183318e-06 -0.006541744 0 12063000 -0.0065417466 -0.0065417466 1.1647237e-07 4.3941668e-07 1.41733e-06 -1.5073296e-06 -0.0065417466 0 12063100 -0.0065417491 -0.0065417491 1.1516426e-07 4.3584233e-07 1.4061264e-06 -1.4964759e-06 -0.0065417491 0 12063200 -0.0065417516 -0.0065417516 1.1388245e-07 4.3232338e-07 1.3950917e-06 -1.4857678e-06 -0.0065417516 0 12063300 -0.0065417541 -0.0065417541 1.1262628e-07 4.288586e-07 1.3842223e-06 -1.4752021e-06 -0.0065417541 0 12063400 -0.0065417566 -0.0065417566 1.1139511e-07 4.2544677e-07 1.3735146e-06 -1.464776e-06 -0.0065417566 0 12063500 -0.006541759 -0.006541759 1.1018831e-07 4.2208672e-07 1.362965e-06 -1.4544868e-06 -0.006541759 0 12063600 -0.0065417615 -0.0065417615 1.0900526e-07 4.187773e-07 1.35257e-06 -1.4443315e-06 -0.0065417615 0 12063700 -0.0065417639 -0.0065417639 1.078454e-07 4.1551742e-07 1.3423264e-06 -1.4343076e-06 -0.0065417639 0 12063800 -0.0065417663 -0.0065417663 1.0670815e-07 4.12306e-07 1.3322309e-06 -1.4244125e-06 -0.0065417663 0 12063900 -0.0065417687 -0.0065417687 1.0559294e-07 4.0914199e-07 1.3222804e-06 -1.4146436e-06 -0.0065417687 0 12064000 -0.0065417711 -0.0065417711 1.0449924e-07 4.0602436e-07 1.3124717e-06 -1.4049984e-06 -0.0065417711 0 12064100 -0.0065417735 -0.0065417735 1.0342652e-07 4.0295213e-07 1.3028019e-06 -1.3954745e-06 -0.0065417735 0 12064200 -0.0065417758 -0.0065417758 1.0237427e-07 3.9992431e-07 1.2932681e-06 -1.3860696e-06 -0.0065417758 0 12064300 -0.0065417782 -0.0065417782 1.01342e-07 3.9693999e-07 1.2838675e-06 -1.3767815e-06 -0.0065417782 0 12064400 -0.0065417805 -0.0065417805 1.0032923e-07 3.9399824e-07 1.2745972e-06 -1.3676078e-06 -0.0065417805 0 12064500 -0.0065417828 -0.0065417828 9.9335481e-08 3.9109818e-07 1.2654546e-06 -1.3585464e-06 -0.0065417828 0 12064600 -0.0065417851 -0.0065417851 9.8360297e-08 3.8823892e-07 1.2564371e-06 -1.3495952e-06 -0.0065417851 0 12064700 -0.0065417874 -0.0065417874 9.7403254e-08 3.8541965e-07 1.2475422e-06 -1.3407521e-06 -0.0065417874 0 12064800 -0.0065417897 -0.0065417897 9.6463899e-08 3.8263951e-07 1.2387673e-06 -1.3320151e-06 -0.0065417897 0 12064900 -0.006541792 -0.006541792 9.554183e-08 3.7989773e-07 1.2301101e-06 -1.3233823e-06 -0.006541792 0 12065000 -0.0065417942 -0.0065417942 9.4636621e-08 3.771935e-07 1.2215681e-06 -1.3148518e-06 -0.0065417942 0 12065100 -0.0065417965 -0.0065417965 9.3747895e-08 3.7452609e-07 1.2131392e-06 -1.3064216e-06 -0.0065417965 0 12065200 -0.0065417987 -0.0065417987 9.2875265e-08 3.7189474e-07 1.204821e-06 -1.29809e-06 -0.0065417987 0 12065300 -0.0065418009 -0.0065418009 9.201834e-08 3.6929873e-07 1.1966114e-06 -1.2898552e-06 -0.0065418009 0 12065400 -0.0065418031 -0.0065418031 9.1176773e-08 3.6673738e-07 1.1885083e-06 -1.2817154e-06 -0.0065418031 0 12065500 -0.0065418053 -0.0065418053 9.0350211e-08 3.6420999e-07 1.1805096e-06 -1.273669e-06 -0.0065418053 0 12065600 -0.0065418075 -0.0065418075 8.9538298e-08 3.6171587e-07 1.1726133e-06 -1.2657143e-06 -0.0065418075 0 12065700 -0.0065418097 -0.0065418097 8.87407e-08 3.592544e-07 1.1648174e-06 -1.2578497e-06 -0.0065418097 0 12065800 -0.0065418118 -0.0065418118 8.7957093e-08 3.5682493e-07 1.15712e-06 -1.2500737e-06 -0.0065418118 0 12065900 -0.006541814 -0.006541814 8.7187169e-08 3.5442686e-07 1.1495193e-06 -1.2423846e-06 -0.006541814 0 12066000 -0.0065418161 -0.0065418161 8.6430604e-08 3.5205957e-07 1.1420134e-06 -1.2347811e-06 -0.0065418161 0 12066100 -0.0065418182 -0.0065418182 8.5687093e-08 3.4972245e-07 1.1346004e-06 -1.2272616e-06 -0.0065418182 0 12066200 -0.0065418203 -0.0065418203 8.4956365e-08 3.4741498e-07 1.1272788e-06 -1.2198247e-06 -0.0065418203 0 12066300 -0.0065418224 -0.0065418224 8.4238117e-08 3.4513655e-07 1.1200468e-06 -1.212469e-06 -0.0065418224 0 12066400 -0.0065418245 -0.0065418245 8.3532081e-08 3.4288666e-07 1.1129028e-06 -1.2051932e-06 -0.0065418245 0 12066500 -0.0065418266 -0.0065418266 8.2837979e-08 3.4066474e-07 1.105845e-06 -1.1979958e-06 -0.0065418266 0 12066600 -0.0065418287 -0.0065418287 8.2155544e-08 3.3847027e-07 1.0988721e-06 -1.1908757e-06 -0.0065418287 0 12066700 -0.0065418307 -0.0065418307 8.1484539e-08 3.3630277e-07 1.0919823e-06 -1.1838315e-06 -0.0065418307 0 12066800 -0.0065418328 -0.0065418328 8.0824694e-08 3.3416172e-07 1.0851743e-06 -1.176862e-06 -0.0065418328 0 12066900 -0.0065418348 -0.0065418348 8.0175768e-08 3.3204664e-07 1.0784466e-06 -1.1699659e-06 -0.0065418348 0 12067000 -0.0065418368 -0.0065418368 7.9537541e-08 3.2995708e-07 1.0717977e-06 -1.1631421e-06 -0.0065418368 0 12067100 -0.0065418388 -0.0065418388 7.8909759e-08 3.2789255e-07 1.0652262e-06 -1.1563895e-06 -0.0065418388 0 12067200 -0.0065418408 -0.0065418408 7.8292214e-08 3.2585262e-07 1.0587308e-06 -1.1497068e-06 -0.0065418408 0 12067300 -0.0065418428 -0.0065418428 7.7684687e-08 3.2383684e-07 1.0523101e-06 -1.1430929e-06 -0.0065418428 0 12067400 -0.0065418448 -0.0065418448 7.7086949e-08 3.2184478e-07 1.0459629e-06 -1.1365468e-06 -0.0065418448 0 12067500 -0.0065418468 -0.0065418468 7.6498802e-08 3.1987603e-07 1.0396878e-06 -1.1300675e-06 -0.0065418468 0 12067600 -0.0065418487 -0.0065418487 7.5920042e-08 3.1793017e-07 1.0334837e-06 -1.1236537e-06 -0.0065418487 0 12067700 -0.0065418507 -0.0065418507 7.535047e-08 3.160068e-07 1.0273493e-06 -1.1173047e-06 -0.0065418507 0 12067800 -0.0065418526 -0.0065418526 7.4789899e-08 3.1410554e-07 1.0212833e-06 -1.1110192e-06 -0.0065418526 0 12067819 -0.006541853 -0.006541853 7.4684391e-08 3.1374676e-07 1.0201385e-06 -1.1098321e-06 -0.006541853 0 Loop time of 43.8621 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654158974252 -0.00654185298114 -0.00654185300048 Force two-norm initial, final = 6.04274e-06 4.39737e-06 Force max component initial, final = 1.38528e-06 9.11779e-07 Final line search alpha, max atom move = 1 9.11779e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.452 | 39.452 | 39.452 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1227 | 1.1227 | 1.1227 | 0.0 | 2.56 Output | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.01 Modify | 0.031259 | 0.031259 | 0.031259 | 0.0 | 0.07 Other | | 3.252 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12067819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12067819 -0.006536986 -0.006536986 0.0068828472 -0.0025234356 -0.00032697815 0.023498955 -0.006536986 0 12067900 -0.0065370258 -0.0065370258 2.4763971e-06 -1.8171097e-05 1.2824549e-05 1.2775739e-05 -0.0065370258 0 12068000 -0.0065370454 -0.0065370454 2.2540021e-06 7.355117e-06 1.5599787e-05 -1.6192898e-05 -0.0065370454 0 12068100 -0.0065370639 -0.0065370639 2.2309088e-06 7.1657308e-06 1.5078653e-05 -1.5551657e-05 -0.0065370639 0 12068200 -0.0065370815 -0.0065370815 2.2052398e-06 6.9471587e-06 1.4602057e-05 -1.4933496e-05 -0.0065370815 0 12068300 -0.0065370983 -0.0065370983 2.1772819e-06 6.73641e-06 1.4144047e-05 -1.4348611e-05 -0.0065370983 0 12068400 -0.0065371143 -0.0065371143 2.1473628e-06 6.5332653e-06 1.3703729e-05 -1.3794906e-05 -0.0065371143 0 12068500 -0.0065371295 -0.0065371295 2.1157782e-06 6.337431e-06 1.3280331e-05 -1.3270428e-05 -0.0065371295 0 12068600 -0.006537144 -0.006537144 2.082795e-06 6.1486244e-06 1.2873119e-05 -1.2773359e-05 -0.006537144 0 12068700 -0.0065371578 -0.0065371578 2.0486537e-06 5.9665747e-06 1.2481395e-05 -1.2302008e-05 -0.0065371578 0 12068800 -0.0065371711 -0.0065371711 2.0135706e-06 5.7910216e-06 1.2104492e-05 -1.1854802e-05 -0.0065371711 0 12068900 -0.0065371838 -0.0065371838 1.9777402e-06 5.6217154e-06 1.1741779e-05 -1.1430274e-05 -0.0065371838 0 12069000 -0.0065371959 -0.0065371959 1.941337e-06 5.4584161e-06 1.1392652e-05 -1.1027058e-05 -0.0065371959 0 12069100 -0.0065372076 -0.0065372076 1.9045174e-06 5.3008936e-06 1.1056539e-05 -1.064388e-05 -0.0065372076 0 12069200 -0.0065372188 -0.0065372188 1.8674214e-06 5.1489267e-06 1.0732891e-05 -1.0279554e-05 -0.0065372188 0 12069300 -0.0065372295 -0.0065372295 1.8301737e-06 5.0023033e-06 1.0421188e-05 -9.9329703e-06 -0.0065372295 0 12069400 -0.0065372399 -0.0065372399 1.7928857e-06 4.8608195e-06 1.0120932e-05 -9.6030946e-06 -0.0065372399 0 12069500 -0.0065372498 -0.0065372498 1.7556561e-06 4.7242796e-06 9.8316491e-06 -9.2889604e-06 -0.0065372498 0 12069600 -0.0065372594 -0.0065372594 1.7185726e-06 4.5924958e-06 9.5528867e-06 -8.9896648e-06 -0.0065372594 0 12069700 -0.0065372687 -0.0065372687 1.6817124e-06 4.4652874e-06 9.2842133e-06 -8.7043634e-06 -0.0065372687 0 12069800 -0.0065372776 -0.0065372776 1.6451437e-06 4.3424814e-06 9.0252165e-06 -8.4322668e-06 -0.0065372776 0 12069900 -0.0065372863 -0.0065372863 1.6089261e-06 4.2239111e-06 8.7755031e-06 -8.1726359e-06 -0.0065372863 0 12070000 -0.0065372946 -0.0065372946 1.5731116e-06 4.1094168e-06 8.534697e-06 -7.924779e-06 -0.0065372946 0 12070100 -0.0065373027 -0.0065373027 1.5377454e-06 3.9988449e-06 8.3024394e-06 -7.6880483e-06 -0.0065373027 0 12070200 -0.0065373106 -0.0065373106 1.5028662e-06 3.8920481e-06 8.0783872e-06 -7.4618366e-06 -0.0065373106 0 12070300 -0.0065373182 -0.0065373182 1.4685075e-06 3.7888847e-06 7.8622124e-06 -7.2455746e-06 -0.0065373182 0 12070400 -0.0065373256 -0.0065373256 1.4346972e-06 3.6892186e-06 7.6536016e-06 -7.0387285e-06 -0.0065373256 0 12070500 -0.0065373327 -0.0065373327 1.401459e-06 3.5929191e-06 7.4522552e-06 -6.8407973e-06 -0.0065373327 0 12070600 -0.0065373397 -0.0065373397 1.3688122e-06 3.4998609e-06 7.2578865e-06 -6.6513106e-06 -0.0065373397 0 12070700 -0.0065373465 -0.0065373465 1.3367725e-06 3.4099231e-06 7.0702212e-06 -6.4698268e-06 -0.0065373465 0 12070800 -0.0065373531 -0.0065373531 1.3053522e-06 3.32299e-06 6.8889971e-06 -6.2959306e-06 -0.0065373531 0 12070900 -0.0065373596 -0.0065373596 1.2745605e-06 3.2389503e-06 6.7139631e-06 -6.1292318e-06 -0.0065373596 0 12071000 -0.0065373659 -0.0065373659 1.2444042e-06 3.1576969e-06 6.5448789e-06 -5.9693633e-06 -0.0065373659 0 12071100 -0.006537372 -0.006537372 1.2148873e-06 3.0791272e-06 6.3815143e-06 -5.8159797e-06 -0.006537372 0 12071200 -0.006537378 -0.006537378 1.1860119e-06 3.0031424e-06 6.2236492e-06 -5.6687558e-06 -0.006537378 0 12071300 -0.0065373839 -0.0065373839 1.1577782e-06 2.9296475e-06 6.0710725e-06 -5.5273853e-06 -0.0065373839 0 12071400 -0.0065373896 -0.0065373896 1.1301846e-06 2.8585513e-06 5.9235821e-06 -5.3915797e-06 -0.0065373896 0 12071500 -0.0065373952 -0.0065373952 1.103228e-06 2.7897663e-06 5.7809845e-06 -5.2610669e-06 -0.0065373952 0 12071600 -0.0065374007 -0.0065374007 1.076904e-06 2.7232081e-06 5.643094e-06 -5.1355903e-06 -0.0065374007 0 12071700 -0.0065374061 -0.0065374061 1.051207e-06 2.6587958e-06 5.5097329e-06 -5.0149078e-06 -0.0065374061 0 12071800 -0.0065374114 -0.0065374114 1.0261305e-06 2.5964515e-06 5.3807307e-06 -4.8987908e-06 -0.0065374114 0 12071900 -0.0065374166 -0.0065374166 1.001667e-06 2.5361005e-06 5.2559241e-06 -4.7870236e-06 -0.0065374166 0 12072000 -0.0065374216 -0.0065374216 9.7780821e-07 2.4776706e-06 5.1351562e-06 -4.6794023e-06 -0.0065374216 0 12072100 -0.0065374266 -0.0065374266 9.5454532e-07 2.4210929e-06 5.018277e-06 -4.5757339e-06 -0.0065374266 0 12072200 -0.0065374315 -0.0065374315 9.3186881e-07 2.3663008e-06 4.9051421e-06 -4.4758365e-06 -0.0065374315 0 12072300 -0.0065374363 -0.0065374363 9.0976878e-07 2.3132303e-06 4.7956134e-06 -4.3795374e-06 -0.0065374363 0 12072400 -0.0065374411 -0.0065374411 8.8823491e-07 2.26182e-06 4.6895582e-06 -4.2866735e-06 -0.0065374411 0 12072500 -0.0065374457 -0.0065374457 8.6725653e-07 2.2120107e-06 4.5868492e-06 -4.1970903e-06 -0.0065374457 0 12072600 -0.0065374503 -0.0065374503 8.4682276e-07 2.1637455e-06 4.4873642e-06 -4.1106414e-06 -0.0065374503 0 12072700 -0.0065374548 -0.0065374548 8.269225e-07 2.1169698e-06 4.3909859e-06 -4.0271881e-06 -0.0065374548 0 12072800 -0.0065374593 -0.0065374593 8.0754452e-07 2.0716309e-06 4.2976017e-06 -3.946599e-06 -0.0065374593 0 12072900 -0.0065374636 -0.0065374636 7.8867746e-07 2.0276782e-06 4.2071035e-06 -3.8687492e-06 -0.0065374636 0 12073000 -0.006537468 -0.006537468 7.7030992e-07 1.9850629e-06 4.1193874e-06 -3.7935206e-06 -0.006537468 0 12073100 -0.0065374722 -0.0065374722 7.524305e-07 1.9437384e-06 4.0343538e-06 -3.7208007e-06 -0.0065374722 0 12073200 -0.0065374764 -0.0065374764 7.3502778e-07 1.9036594e-06 3.9519068e-06 -3.6504829e-06 -0.0065374764 0 12073300 -0.0065374805 -0.0065374805 7.1809039e-07 1.8647826e-06 3.8719545e-06 -3.582466e-06 -0.0065374805 0 12073400 -0.0065374846 -0.0065374846 7.0160705e-07 1.8270663e-06 3.7944084e-06 -3.5166536e-06 -0.0065374846 0 12073500 -0.0065374887 -0.0065374887 6.8556653e-07 1.7904703e-06 3.7191835e-06 -3.4529541e-06 -0.0065374887 0 12073600 -0.0065374926 -0.0065374926 6.6995775e-07 1.7549559e-06 3.6461981e-06 -3.3912807e-06 -0.0065374926 0 12073700 -0.0065374966 -0.0065374966 6.5476974e-07 1.7204858e-06 3.5753738e-06 -3.3315504e-06 -0.0065374966 0 12073800 -0.0065375004 -0.0065375004 6.3999167e-07 1.6870244e-06 3.5066351e-06 -3.2736844e-06 -0.0065375004 0 12073900 -0.0065375043 -0.0065375043 6.2561288e-07 1.654537e-06 3.4399094e-06 -3.2176077e-06 -0.0065375043 0 12074000 -0.0065375081 -0.0065375081 6.1162286e-07 1.6229905e-06 3.3751269e-06 -3.1632488e-06 -0.0065375081 0 12074100 -0.0065375118 -0.0065375118 5.9801129e-07 1.5923529e-06 3.3122206e-06 -3.1105396e-06 -0.0065375118 0 12074200 -0.0065375155 -0.0065375155 5.8476802e-07 1.5625933e-06 3.2511259e-06 -3.0594151e-06 -0.0065375155 0 12074300 -0.0065375192 -0.0065375192 5.718831e-07 1.5336823e-06 3.1917806e-06 -3.0098136e-06 -0.0065375192 0 12074400 -0.0065375228 -0.0065375228 5.5934679e-07 1.5055911e-06 3.1341252e-06 -2.9616759e-06 -0.0065375228 0 12074500 -0.0065375264 -0.0065375264 5.4714951e-07 1.4782923e-06 3.078102e-06 -2.9149457e-06 -0.0065375264 0 12074600 -0.00653753 -0.00653753 5.3528195e-07 1.4517594e-06 3.0236558e-06 -2.8695693e-06 -0.00653753 0 12074700 -0.0065375335 -0.0065375335 5.2373493e-07 1.4259669e-06 2.9707333e-06 -2.8254954e-06 -0.0065375335 0 12074800 -0.006537537 -0.006537537 5.1249953e-07 1.4008901e-06 2.9192833e-06 -2.7826748e-06 -0.006537537 0 12074900 -0.0065375404 -0.0065375404 5.0156701e-07 1.3765054e-06 2.8692565e-06 -2.7410609e-06 -0.0065375404 0 12075000 -0.0065375438 -0.0065375438 4.9092886e-07 1.3527899e-06 2.8206053e-06 -2.7006087e-06 -0.0065375438 0 12075100 -0.0065375472 -0.0065375472 4.8057674e-07 1.3297217e-06 2.7732841e-06 -2.6612755e-06 -0.0065375472 0 12075200 -0.0065375506 -0.0065375506 4.7050256e-07 1.3072795e-06 2.7272487e-06 -2.6230205e-06 -0.0065375506 0 12075300 -0.0065375539 -0.0065375539 4.6069842e-07 1.2854429e-06 2.6824568e-06 -2.5858044e-06 -0.0065375539 0 12075400 -0.0065375572 -0.0065375572 4.511566e-07 1.2641921e-06 2.6388675e-06 -2.5495898e-06 -0.0065375572 0 12075500 -0.0065375604 -0.0065375604 4.4186962e-07 1.2435082e-06 2.5964414e-06 -2.5143408e-06 -0.0065375604 0 12075600 -0.0065375636 -0.0065375636 4.3283015e-07 1.2233729e-06 2.5551406e-06 -2.4800231e-06 -0.0065375636 0 12075700 -0.0065375668 -0.0065375668 4.240311e-07 1.2037685e-06 2.5149286e-06 -2.4466038e-06 -0.0065375668 0 12075800 -0.00653757 -0.00653757 4.1546554e-07 1.184678e-06 2.4757701e-06 -2.4140515e-06 -0.00653757 0 12075900 -0.0065375732 -0.0065375732 4.0712675e-07 1.1660849e-06 2.4376312e-06 -2.3823358e-06 -0.0065375732 0 12076000 -0.0065375763 -0.0065375763 3.9900819e-07 1.1479734e-06 2.4004792e-06 -2.351428e-06 -0.0065375763 0 12076100 -0.0065375794 -0.0065375794 3.9110349e-07 1.1303282e-06 2.3642825e-06 -2.3213003e-06 -0.0065375794 0 12076200 -0.0065375824 -0.0065375824 3.8340646e-07 1.1131347e-06 2.3290107e-06 -2.291926e-06 -0.0065375824 0 12076300 -0.0065375855 -0.0065375855 3.7591112e-07 1.0963784e-06 2.2946345e-06 -2.2632796e-06 -0.0065375855 0 12076400 -0.0065375885 -0.0065375885 3.686116e-07 1.0800459e-06 2.2611256e-06 -2.2353367e-06 -0.0065375885 0 12076500 -0.0065375915 -0.0065375915 3.6150226e-07 1.0641237e-06 2.2284567e-06 -2.2080736e-06 -0.0065375915 0 12076600 -0.0065375945 -0.0065375945 3.5457757e-07 1.0485991e-06 2.1966015e-06 -2.181468e-06 -0.0065375945 0 12076700 -0.0065375974 -0.0065375974 3.478322e-07 1.0334599e-06 2.1655347e-06 -2.155498e-06 -0.0065375974 0 12076800 -0.0065376004 -0.0065376004 3.4126095e-07 1.018694e-06 2.1352317e-06 -2.1301429e-06 -0.0065376004 0 12076900 -0.0065376033 -0.0065376033 3.3485879e-07 1.00429e-06 2.1056689e-06 -2.1053826e-06 -0.0065376033 0 12077000 -0.0065376062 -0.0065376062 3.2862082e-07 9.9023686e-07 2.0768235e-06 -2.0811979e-06 -0.0065376062 0 12077100 -0.006537609 -0.006537609 3.225423e-07 9.7652377e-07 2.0486736e-06 -2.0575704e-06 -0.006537609 0 12077200 -0.0065376119 -0.0065376119 3.1661862e-07 9.6314043e-07 2.0211977e-06 -2.0344823e-06 -0.0065376119 0 12077300 -0.0065376147 -0.0065376147 3.1084531e-07 9.5007685e-07 1.9943755e-06 -2.0119164e-06 -0.0065376147 0 12077400 -0.0065376175 -0.0065376175 3.0521804e-07 9.3732338e-07 1.9681872e-06 -1.9898565e-06 -0.0065376175 0 12077500 -0.0065376203 -0.0065376203 2.9973261e-07 9.2487072e-07 1.9426136e-06 -1.9682865e-06 -0.0065376203 0 12077600 -0.006537623 -0.006537623 2.9438492e-07 9.1270984e-07 1.9176363e-06 -1.9471913e-06 -0.006537623 0 12077700 -0.0065376258 -0.0065376258 2.8917102e-07 9.0083205e-07 1.8932374e-06 -1.9265564e-06 -0.0065376258 0 12077800 -0.0065376285 -0.0065376285 2.8408707e-07 8.8922897e-07 1.8693997e-06 -1.9063674e-06 -0.0065376285 0 12077819 -0.006537629 -0.006537629 2.831355e-07 8.8705476e-07 1.8649326e-06 -1.9025808e-06 -0.006537629 0 Loop time of 43.9116 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653698604615 -0.00653762899035 -0.00653762901747 Force two-norm initial, final = 6.4251e-05 5.20828e-06 Force max component initial, final = 6.21844e-05 1.09666e-06 Final line search alpha, max atom move = 1 1.09666e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.523 | 39.523 | 39.523 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1799 | 1.1799 | 1.1799 | 0.0 | 2.69 Output | 0.023873 | 0.023873 | 0.023873 | 0.0 | 0.05 Modify | 0.031341 | 0.031341 | 0.031341 | 0.0 | 0.07 Other | | 3.154 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12077819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12077819 -0.0065332862 -0.0065332862 0.0062336814 -0.0021523619 -0.00015652452 0.021009931 -0.0065332862 0 12077900 -0.0065333202 -0.0065333202 2.6914935e-06 -1.3287996e-05 1.198175e-05 9.3807266e-06 -0.0065333202 0 12078000 -0.0065333386 -0.0065333386 2.4757545e-06 8.8455372e-06 1.4484282e-05 -1.5902556e-05 -0.0065333386 0 12078100 -0.0065333561 -0.0065333561 2.4382914e-06 8.6061677e-06 1.401193e-05 -1.5303224e-05 -0.0065333561 0 12078200 -0.0065333728 -0.0065333728 2.3993552e-06 8.3448474e-06 1.3578771e-05 -1.4725553e-05 -0.0065333728 0 12078300 -0.0065333888 -0.0065333888 2.3591585e-06 8.0931671e-06 1.3162371e-05 -1.4178063e-05 -0.0065333888 0 12078400 -0.0065334041 -0.0065334041 2.317948e-06 7.8508028e-06 1.2761933e-05 -1.3658892e-05 -0.0065334041 0 12078500 -0.0065334187 -0.0065334187 2.2759452e-06 7.6173735e-06 1.2376762e-05 -1.31663e-05 -0.0065334187 0 12078600 -0.0065334327 -0.0065334327 2.2333485e-06 7.392515e-06 1.20062e-05 -1.2698669e-05 -0.0065334327 0 12078700 -0.0065334461 -0.0065334461 2.1903351e-06 7.1758792e-06 1.1649618e-05 -1.2254492e-05 -0.0065334461 0 12078800 -0.006533459 -0.006533459 2.1470632e-06 6.9671332e-06 1.130642e-05 -1.1832364e-05 -0.006533459 0 12078900 -0.0065334714 -0.0065334714 2.1036738e-06 6.7659586e-06 1.0976036e-05 -1.1430974e-05 -0.0065334714 0 12079000 -0.0065334833 -0.0065334833 2.060292e-06 6.5720511e-06 1.0657925e-05 -1.1049101e-05 -0.0065334833 0 12079100 -0.0065334948 -0.0065334948 2.0170287e-06 6.3851194e-06 1.035157e-05 -1.0685604e-05 -0.0065334948 0 12079200 -0.0065335059 -0.0065335059 1.9739818e-06 6.204885e-06 1.005648e-05 -1.0339419e-05 -0.0065335059 0 12079300 -0.0065335166 -0.0065335166 1.9312377e-06 6.0310814e-06 9.7721838e-06 -1.0009552e-05 -0.0065335166 0 12079400 -0.0065335269 -0.0065335269 1.8888718e-06 5.8634532e-06 9.498235e-06 -9.6950728e-06 -0.0065335269 0 12079500 -0.0065335369 -0.0065335369 1.8469503e-06 5.7017564e-06 9.2342065e-06 -9.3951121e-06 -0.0065335369 0 12079600 -0.0065335465 -0.0065335465 1.8055303e-06 5.5457571e-06 8.9796907e-06 -9.108857e-06 -0.0065335465 0 12079700 -0.0065335559 -0.0065335559 1.7646614e-06 5.3952315e-06 8.7342989e-06 -8.8355463e-06 -0.0065335559 0 12079800 -0.0065335649 -0.0065335649 1.7243858e-06 5.2499651e-06 8.4976596e-06 -8.5744673e-06 -0.0065335649 0 12079900 -0.0065335737 -0.0065335737 1.6847396e-06 5.1097528e-06 8.2694183e-06 -8.3249524e-06 -0.0065335737 0 12080000 -0.0065335823 -0.0065335823 1.6457527e-06 4.9743977e-06 8.0492362e-06 -8.0863756e-06 -0.0065335823 0 12080100 -0.0065335906 -0.0065335906 1.6074503e-06 4.8437114e-06 7.8367897e-06 -7.8581501e-06 -0.0065335906 0 12080200 -0.0065335986 -0.0065335986 1.5698527e-06 4.7175135e-06 7.6317696e-06 -7.6397251e-06 -0.0065335986 0 12080300 -0.0065336065 -0.0065336065 1.5329758e-06 4.5956308e-06 7.4338802e-06 -7.4305837e-06 -0.0065336065 0 12080400 -0.0065336142 -0.0065336142 1.496832e-06 4.4778977e-06 7.2428388e-06 -7.2302404e-06 -0.0065336142 0 12080500 -0.0065336216 -0.0065336216 1.4614303e-06 4.3641551e-06 7.0583751e-06 -7.0382392e-06 -0.0065336216 0 12080600 -0.0065336289 -0.0065336289 1.4267767e-06 4.2542506e-06 6.8802306e-06 -6.8541512e-06 -0.0065336289 0 12080700 -0.006533636 -0.006533636 1.3928743e-06 4.1480383e-06 6.7081579e-06 -6.6775733e-06 -0.006533636 0 12080800 -0.006533643 -0.006533643 1.3597241e-06 4.0453779e-06 6.5419204e-06 -6.5081259e-06 -0.006533643 0 12080900 -0.0065336498 -0.0065336498 1.3273249e-06 3.9461352e-06 6.3812915e-06 -6.345452e-06 -0.0065336498 0 12081000 -0.0065336564 -0.0065336564 1.2956736e-06 3.8501814e-06 6.2260544e-06 -6.1892151e-06 -0.0065336564 0 12081100 -0.0065336629 -0.0065336629 1.2647653e-06 3.7573927e-06 6.0760015e-06 -6.0390983e-06 -0.0065336629 0 12081200 -0.0065336693 -0.0065336693 1.2345939e-06 3.6676507e-06 5.9309339e-06 -5.8948029e-06 -0.0065336693 0 12081300 -0.0065336755 -0.0065336755 1.205152e-06 3.5808416e-06 5.7906613e-06 -5.756047e-06 -0.0065336755 0 12081400 -0.0065336816 -0.0065336816 1.1764309e-06 3.4968563e-06 5.6550012e-06 -5.6225649e-06 -0.0065336816 0 12081500 -0.0065336876 -0.0065336876 1.148421e-06 3.4155898e-06 5.5237788e-06 -5.4941055e-06 -0.0065336876 0 12081600 -0.0065336935 -0.0065336935 1.1211122e-06 3.3369418e-06 5.3968267e-06 -5.370432e-06 -0.0065336935 0 12081700 -0.0065336993 -0.0065336993 1.0944932e-06 3.2608157e-06 5.2739843e-06 -5.2513203e-06 -0.0065336993 0 12081800 -0.006533705 -0.006533705 1.0685526e-06 3.1871189e-06 5.1550977e-06 -5.1365588e-06 -0.006533705 0 12081900 -0.0065337106 -0.0065337106 1.0432781e-06 3.1157623e-06 5.0400194e-06 -5.0259474e-06 -0.0065337106 0 12082000 -0.0065337161 -0.0065337161 1.0186572e-06 3.0466605e-06 4.9286079e-06 -4.9192968e-06 -0.0065337161 0 12082100 -0.0065337215 -0.0065337215 9.9467709e-07 2.9797316e-06 4.8207274e-06 -4.8164278e-06 -0.0065337215 0 12082200 -0.0065337268 -0.0065337268 9.7132469e-07 2.9148967e-06 4.7162479e-06 -4.7171706e-06 -0.0065337268 0 12082300 -0.006533732 -0.006533732 9.4858671e-07 2.8520801e-06 4.6150445e-06 -4.6213645e-06 -0.006533732 0 12082400 -0.0065337372 -0.0065337372 9.2644975e-07 2.7912093e-06 4.5169973e-06 -4.5288573e-06 -0.0065337372 0 12082500 -0.0065337423 -0.0065337423 9.0490033e-07 2.7322142e-06 4.4219913e-06 -4.4395044e-06 -0.0065337423 0 12082600 -0.0065337473 -0.0065337473 8.8392496e-07 2.6750278e-06 4.3299161e-06 -4.353169e-06 -0.0065337473 0 12082700 -0.0065337522 -0.0065337522 8.6351011e-07 2.6195855e-06 4.2406659e-06 -4.2697211e-06 -0.0065337522 0 12082800 -0.0065337571 -0.0065337571 8.4364237e-07 2.5658255e-06 4.1541388e-06 -4.1890372e-06 -0.0065337571 0 12082900 -0.0065337619 -0.0065337619 8.2430834e-07 2.5136882e-06 4.0702372e-06 -4.1110003e-06 -0.0065337619 0 12083000 -0.0065337666 -0.0065337666 8.0549477e-07 2.4631162e-06 3.9888672e-06 -4.0354991e-06 -0.0065337666 0 12083100 -0.0065337713 -0.0065337713 7.8718852e-07 2.4140545e-06 3.9099388e-06 -3.9624277e-06 -0.0065337713 0 12083200 -0.0065337759 -0.0065337759 7.6937663e-07 2.3664502e-06 3.8333654e-06 -3.8916857e-06 -0.0065337759 0 12083300 -0.0065337805 -0.0065337805 7.5204625e-07 2.3202524e-06 3.7590638e-06 -3.8231774e-06 -0.0065337805 0 12083400 -0.006533785 -0.006533785 7.351848e-07 2.2754121e-06 3.6869541e-06 -3.7568118e-06 -0.006533785 0 12083500 -0.0065337895 -0.0065337895 7.1877982e-07 2.2318822e-06 3.6169595e-06 -3.6925022e-06 -0.0065337895 0 12083600 -0.0065337939 -0.0065337939 7.0281912e-07 2.1896175e-06 3.5490061e-06 -3.6301662e-06 -0.0065337939 0 12083700 -0.0065337982 -0.0065337982 6.8729069e-07 2.1485743e-06 3.483023e-06 -3.5697253e-06 -0.0065337982 0 12083800 -0.0065338025 -0.0065338025 6.7218278e-07 2.1087109e-06 3.4189419e-06 -3.5111045e-06 -0.0065338025 0 12083900 -0.0065338068 -0.0065338068 6.5748384e-07 2.0699867e-06 3.3566973e-06 -3.4542325e-06 -0.0065338068 0 12084000 -0.006533811 -0.006533811 6.431826e-07 2.0323631e-06 3.296226e-06 -3.3990414e-06 -0.006533811 0 12084100 -0.0065338152 -0.0065338152 6.2926799e-07 1.9958027e-06 3.2374674e-06 -3.3454661e-06 -0.0065338152 0 12084200 -0.0065338193 -0.0065338193 6.1572923e-07 1.9602694e-06 3.180363e-06 -3.2934447e-06 -0.0065338193 0 12084300 -0.0065338234 -0.0065338234 6.0255576e-07 1.9257288e-06 3.1248567e-06 -3.2429182e-06 -0.0065338234 0 12084400 -0.0065338274 -0.0065338274 5.8973728e-07 1.8921474e-06 3.0708944e-06 -3.19383e-06 -0.0065338274 0 12084500 -0.0065338314 -0.0065338314 5.7726371e-07 1.8594933e-06 3.0184242e-06 -3.1461264e-06 -0.0065338314 0 12084600 -0.0065338354 -0.0065338354 5.6512525e-07 1.8277355e-06 2.9673959e-06 -3.0997556e-06 -0.0065338354 0 12084700 -0.0065338393 -0.0065338393 5.5331235e-07 1.7968442e-06 2.9177615e-06 -3.0546686e-06 -0.0065338393 0 12084800 -0.0065338432 -0.0065338432 5.4181569e-07 1.7667908e-06 2.8694745e-06 -3.0108182e-06 -0.0065338432 0 12084900 -0.006533847 -0.006533847 5.3062616e-07 1.7375477e-06 2.8224902e-06 -2.9681594e-06 -0.006533847 0 12085000 -0.0065338509 -0.0065338509 5.1973495e-07 1.7090884e-06 2.7767657e-06 -2.9266492e-06 -0.0065338509 0 12085100 -0.0065338546 -0.0065338546 5.0913345e-07 1.6813871e-06 2.7322595e-06 -2.8862462e-06 -0.0065338546 0 12085200 -0.0065338584 -0.0065338584 4.9881329e-07 1.6544192e-06 2.6889318e-06 -2.8469111e-06 -0.0065338584 0 12085300 -0.0065338621 -0.0065338621 4.8876631e-07 1.628161e-06 2.6467441e-06 -2.8086061e-06 -0.0065338621 0 12085400 -0.0065338658 -0.0065338658 4.7898461e-07 1.6025895e-06 2.6056594e-06 -2.771295e-06 -0.0065338658 0 12085500 -0.0065338694 -0.0065338694 4.6946049e-07 1.5776825e-06 2.565642e-06 -2.7349431e-06 -0.0065338694 0 12085600 -0.0065338731 -0.0065338731 4.6018647e-07 1.5534189e-06 2.5266576e-06 -2.6995171e-06 -0.0065338731 0 12085700 -0.0065338767 -0.0065338767 4.5115529e-07 1.529778e-06 2.4886731e-06 -2.6649852e-06 -0.0065338767 0 12085800 -0.0065338802 -0.0065338802 4.4235986e-07 1.50674e-06 2.4516565e-06 -2.631317e-06 -0.0065338802 0 12085900 -0.0065338838 -0.0065338838 4.3379337e-07 1.484286e-06 2.4155771e-06 -2.598483e-06 -0.0065338838 0 12086000 -0.0065338873 -0.0065338873 4.2544912e-07 1.4623974e-06 2.3804051e-06 -2.5664551e-06 -0.0065338873 0 12086100 -0.0065338907 -0.0065338907 4.1732066e-07 1.4410564e-06 2.346112e-06 -2.5352064e-06 -0.0065338907 0 12086200 -0.0065338942 -0.0065338942 4.0940171e-07 1.4202461e-06 2.3126701e-06 -2.504711e-06 -0.0065338942 0 12086300 -0.0065338976 -0.0065338976 4.016862e-07 1.3999497e-06 2.2800529e-06 -2.474944e-06 -0.0065338976 0 12086400 -0.006533901 -0.006533901 3.9416819e-07 1.3801514e-06 2.2482347e-06 -2.4458816e-06 -0.006533901 0 12086500 -0.0065339044 -0.0065339044 3.8684196e-07 1.3608359e-06 2.2171907e-06 -2.4175007e-06 -0.0065339044 0 12086600 -0.0065339078 -0.0065339078 3.7970195e-07 1.3419881e-06 2.1868971e-06 -2.3897794e-06 -0.0065339078 0 12086700 -0.0065339111 -0.0065339111 3.7274275e-07 1.3235939e-06 2.1573307e-06 -2.3626964e-06 -0.0065339111 0 12086800 -0.0065339144 -0.0065339144 3.6595913e-07 1.3056394e-06 2.1284694e-06 -2.3362314e-06 -0.0065339144 0 12086900 -0.0065339177 -0.0065339177 3.5934602e-07 1.2881112e-06 2.1002917e-06 -2.3103648e-06 -0.0065339177 0 12087000 -0.0065339209 -0.0065339209 3.5289847e-07 1.2709964e-06 2.0727768e-06 -2.2850778e-06 -0.0065339209 0 12087100 -0.0065339241 -0.0065339241 3.4661174e-07 1.2542826e-06 2.0459048e-06 -2.2603521e-06 -0.0065339241 0 12087200 -0.0065339273 -0.0065339273 3.4048117e-07 1.2379578e-06 2.0196562e-06 -2.2361705e-06 -0.0065339273 0 12087300 -0.0065339305 -0.0065339305 3.3450227e-07 1.2220103e-06 1.9940126e-06 -2.2125161e-06 -0.0065339305 0 12087400 -0.0065339337 -0.0065339337 3.2867069e-07 1.2064289e-06 1.9689558e-06 -2.1893727e-06 -0.0065339337 0 12087500 -0.0065339368 -0.0065339368 3.2298222e-07 1.1912029e-06 1.9444685e-06 -2.1667247e-06 -0.0065339368 0 12087600 -0.00653394 -0.00653394 3.1743275e-07 1.1763216e-06 1.9205339e-06 -2.1445573e-06 -0.00653394 0 12087700 -0.0065339431 -0.0065339431 3.1201831e-07 1.1617751e-06 1.8971357e-06 -2.1228559e-06 -0.0065339431 0 12087800 -0.0065339461 -0.0065339461 3.0673508e-07 1.1475536e-06 1.8742583e-06 -2.1016067e-06 -0.0065339461 0 12087819 -0.0065339467 -0.0065339467 3.0574579e-07 1.1448875e-06 1.8699692e-06 -2.0976193e-06 -0.0065339467 0 Loop time of 43.8301 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653328624096 -0.0065339466999 -0.00653394673057 Force two-norm initial, final = 5.76919e-05 5.53799e-06 Force max component initial, final = 5.56249e-05 1.15954e-06 Final line search alpha, max atom move = 1 1.15954e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.489 | 39.489 | 39.489 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95477 | 0.95477 | 0.95477 | 0.0 | 2.18 Output | 0.0034599 | 0.0034599 | 0.0034599 | 0.0 | 0.01 Modify | 0.08823 | 0.08823 | 0.08823 | 0.0 | 0.20 Other | | 3.295 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12087819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12087819 -0.0065301444 -0.0065301444 0.0055486182 -0.0017483643 5.025505e-05 0.018343964 -0.0065301444 0 12087900 -0.006530171 -0.006530171 2.6934913e-06 -1.0071608e-05 1.0102909e-05 8.0491729e-06 -0.006530171 0 12088000 -0.0065301859 -0.0065301859 2.4902647e-06 8.9271222e-06 1.221327e-05 -1.3669598e-05 -0.0065301859 0 12088100 -0.0065302002 -0.0065302002 2.4418663e-06 8.6876489e-06 1.1827987e-05 -1.3190037e-05 -0.0065302002 0 12088200 -0.006530214 -0.006530214 2.3932259e-06 8.4306243e-06 1.1475335e-05 -1.2726281e-05 -0.006530214 0 12088300 -0.0065302271 -0.0065302271 2.3444532e-06 8.1830329e-06 1.1136004e-05 -1.2285678e-05 -0.0065302271 0 12088400 -0.0065302398 -0.0065302398 2.2956901e-06 7.9445476e-06 1.0809372e-05 -1.1866849e-05 -0.0065302398 0 12088500 -0.006530252 -0.006530252 2.2470622e-06 7.7147946e-06 1.04949e-05 -1.1468508e-05 -0.006530252 0 12088600 -0.0065302637 -0.0065302637 2.1986806e-06 7.493417e-06 1.0192076e-05 -1.1089451e-05 -0.0065302637 0 12088700 -0.0065302751 -0.0065302751 2.1506428e-06 7.2800735e-06 9.900413e-06 -1.0728558e-05 -0.0065302751 0 12088800 -0.006530286 -0.006530286 2.1030344e-06 7.0744382e-06 9.6194454e-06 -1.0384781e-05 -0.006530286 0 12088900 -0.0065302965 -0.0065302965 2.05593e-06 6.8761996e-06 9.3487295e-06 -1.0057139e-05 -0.0065302965 0 12089000 -0.0065303067 -0.0065303067 2.0093945e-06 6.6850599e-06 9.087842e-06 -9.7447185e-06 -0.0065303067 0 12089100 -0.0065303166 -0.0065303166 1.9634836e-06 6.5007344e-06 8.8363789e-06 -9.4466626e-06 -0.0065303166 0 12089200 -0.0065303262 -0.0065303262 1.9182452e-06 6.3229509e-06 8.5939547e-06 -9.16217e-06 -0.0065303262 0 12089300 -0.0065303355 -0.0065303355 1.8737197e-06 6.1514488e-06 8.3602011e-06 -8.8904907e-06 -0.0065303355 0 12089400 -0.0065303445 -0.0065303445 1.8299412e-06 5.985979e-06 8.1347666e-06 -8.6309221e-06 -0.0065303445 0 12089500 -0.0065303532 -0.0065303532 1.7869376e-06 5.8263032e-06 7.9173153e-06 -8.3828056e-06 -0.0065303532 0 12089600 -0.0065303617 -0.0065303617 1.7447319e-06 5.6721932e-06 7.7075264e-06 -8.1455239e-06 -0.0065303617 0 12089700 -0.00653037 -0.00653037 1.7033419e-06 5.5234306e-06 7.5050931e-06 -7.9184979e-06 -0.00653037 0 12089800 -0.006530378 -0.006530378 1.6627816e-06 5.3798064e-06 7.3097224e-06 -7.701184e-06 -0.006530378 0 12089900 -0.0065303859 -0.0065303859 1.6230607e-06 5.2411204e-06 7.1211339e-06 -7.493072e-06 -0.0065303859 0 12090000 -0.0065303935 -0.0065303935 1.584186e-06 5.1071809e-06 6.9390595e-06 -7.2936825e-06 -0.0065303935 0 12090100 -0.006530401 -0.006530401 1.5461608e-06 4.9778044e-06 6.763243e-06 -7.102565e-06 -0.006530401 0 12090200 -0.0065304083 -0.0065304083 1.508986e-06 4.8528149e-06 6.593439e-06 -6.9192959e-06 -0.0065304083 0 12090300 -0.0065304154 -0.0065304154 1.47266e-06 4.732044e-06 6.4294128e-06 -6.7434767e-06 -0.0065304154 0 12090400 -0.0065304224 -0.0065304224 1.4371792e-06 4.6153302e-06 6.2709398e-06 -6.5747324e-06 -0.0065304224 0 12090500 -0.0065304292 -0.0065304292 1.4025379e-06 4.5025186e-06 6.117805e-06 -6.4127099e-06 -0.0065304292 0 12090600 -0.0065304359 -0.0065304359 1.368729e-06 4.3934611e-06 5.9698025e-06 -6.2570765e-06 -0.0065304359 0 12090700 -0.0065304425 -0.0065304425 1.3357439e-06 4.2880154e-06 5.8267352e-06 -6.1075188e-06 -0.0065304425 0 12090800 -0.0065304489 -0.0065304489 1.3035728e-06 4.1860452e-06 5.6884141e-06 -5.9637411e-06 -0.0065304489 0 12090900 -0.0065304552 -0.0065304552 1.2722045e-06 4.0874197e-06 5.5546585e-06 -5.8254646e-06 -0.0065304552 0 12091000 -0.0065304614 -0.0065304614 1.2416275e-06 3.9920136e-06 5.425295e-06 -5.6924262e-06 -0.0065304614 0 12091100 -0.0065304674 -0.0065304674 1.2118289e-06 3.8997065e-06 5.3001576e-06 -5.5643775e-06 -0.0065304674 0 12091200 -0.0065304734 -0.0065304734 1.1827955e-06 3.8103832e-06 5.179087e-06 -5.4410837e-06 -0.0065304734 0 12091300 -0.0065304792 -0.0065304792 1.1545135e-06 3.7239329e-06 5.0619307e-06 -5.3223231e-06 -0.0065304792 0 12091400 -0.006530485 -0.006530485 1.1269686e-06 3.6402495e-06 4.9485423e-06 -5.207886e-06 -0.006530485 0 12091500 -0.0065304907 -0.0065304907 1.1001461e-06 3.5592309e-06 4.8387817e-06 -5.0975742e-06 -0.0065304907 0 12091600 -0.0065304963 -0.0065304963 1.0740312e-06 3.4807794e-06 4.7325141e-06 -4.9911999e-06 -0.0065304963 0 12091700 -0.0065305018 -0.0065305018 1.0486087e-06 3.404801e-06 4.6296107e-06 -4.8885855e-06 -0.0065305018 0 12091800 -0.0065305072 -0.0065305072 1.0238634e-06 3.3312056e-06 4.5299475e-06 -4.7895628e-06 -0.0065305072 0 12091900 -0.0065305125 -0.0065305125 9.9977999e-07 3.2599065e-06 4.4334058e-06 -4.6939724e-06 -0.0065305125 0 12092000 -0.0065305178 -0.0065305178 9.7634305e-07 3.1908208e-06 4.3398716e-06 -4.6016633e-06 -0.0065305178 0 12092100 -0.0065305229 -0.0065305229 9.5353729e-07 3.1238685e-06 4.2492355e-06 -4.5124921e-06 -0.0065305229 0 12092200 -0.0065305281 -0.0065305281 9.3134742e-07 3.0589728e-06 4.1613924e-06 -4.426323e-06 -0.0065305281 0 12092300 -0.0065305331 -0.0065305331 9.0975827e-07 2.9960603e-06 4.0762414e-06 -4.3430269e-06 -0.0065305331 0 12092400 -0.0065305381 -0.0065305381 8.8875477e-07 2.93506e-06 3.9936859e-06 -4.2624815e-06 -0.0065305381 0 12092500 -0.006530543 -0.006530543 8.6832203e-07 2.8759039e-06 3.9136327e-06 -4.1845705e-06 -0.006530543 0 12092600 -0.0065305479 -0.0065305479 8.4844533e-07 2.8185268e-06 3.8359925e-06 -4.1091833e-06 -0.0065305479 0 12092700 -0.0065305526 -0.0065305526 8.2911012e-07 2.7628657e-06 3.7606796e-06 -4.0362149e-06 -0.0065305526 0 12092800 -0.0065305574 -0.0065305574 8.1030211e-07 2.7088603e-06 3.6876116e-06 -3.9655655e-06 -0.0065305574 0 12092900 -0.0065305621 -0.0065305621 7.9200721e-07 2.6564525e-06 3.6167091e-06 -3.89714e-06 -0.0065305621 0 12093000 -0.0065305667 -0.0065305667 7.7421158e-07 2.6055865e-06 3.5478962e-06 -3.830848e-06 -0.0065305667 0 12093100 -0.0065305713 -0.0065305713 7.5690165e-07 2.5562087e-06 3.4810997e-06 -3.7666035e-06 -0.0065305713 0 12093200 -0.0065305758 -0.0065305758 7.4006409e-07 2.5082675e-06 3.4162492e-06 -3.7043244e-06 -0.0065305758 0 12093300 -0.0065305803 -0.0065305803 7.2368583e-07 2.4617131e-06 3.3532771e-06 -3.6439328e-06 -0.0065305803 0 12093400 -0.0065305847 -0.0065305847 7.0775411e-07 2.416498e-06 3.2921185e-06 -3.5853542e-06 -0.0065305847 0 12093500 -0.0065305891 -0.0065305891 6.9225643e-07 2.372576e-06 3.2327109e-06 -3.5285176e-06 -0.0065305891 0 12093600 -0.0065305935 -0.0065305935 6.7718056e-07 2.3299031e-06 3.174994e-06 -3.4733554e-06 -0.0065305935 0 12093700 -0.0065305978 -0.0065305978 6.6251458e-07 2.2884367e-06 3.1189101e-06 -3.4198031e-06 -0.0065305978 0 12093800 -0.006530602 -0.006530602 6.4824682e-07 2.2481359e-06 3.0644035e-06 -3.367799e-06 -0.006530602 0 12093900 -0.0065306063 -0.0065306063 6.3436592e-07 2.2089613e-06 3.0114208e-06 -3.3172844e-06 -0.0065306063 0 12094000 -0.0065306104 -0.0065306104 6.2086081e-07 2.170875e-06 2.9599104e-06 -3.268203e-06 -0.0065306104 0 12094100 -0.0065306146 -0.0065306146 6.0772066e-07 2.1338406e-06 2.9098228e-06 -3.2205014e-06 -0.0065306146 0 12094200 -0.0065306187 -0.0065306187 5.9493494e-07 2.0978228e-06 2.8611101e-06 -3.1741281e-06 -0.0065306187 0 12094300 -0.0065306228 -0.0065306228 5.8249342e-07 2.0627878e-06 2.8137267e-06 -3.1290342e-06 -0.0065306228 0 12094400 -0.0065306268 -0.0065306268 5.703861e-07 2.0287031e-06 2.7676281e-06 -3.0851729e-06 -0.0065306268 0 12094500 -0.0065306308 -0.0065306308 5.5860328e-07 1.9955372e-06 2.7227719e-06 -3.0424993e-06 -0.0065306308 0 12094600 -0.0065306348 -0.0065306348 5.4713551e-07 1.96326e-06 2.679117e-06 -3.0009705e-06 -0.0065306348 0 12094700 -0.0065306387 -0.0065306387 5.359736e-07 1.9318424e-06 2.636624e-06 -2.9605456e-06 -0.0065306387 0 12094800 -0.0065306426 -0.0065306426 5.2510863e-07 1.9012562e-06 2.5952548e-06 -2.9211852e-06 -0.0065306426 0 12094900 -0.0065306464 -0.0065306464 5.145319e-07 1.8714745e-06 2.5549729e-06 -2.8828517e-06 -0.0065306464 0 12095000 -0.0065306503 -0.0065306503 5.04235e-07 1.8424712e-06 2.5157428e-06 -2.845509e-06 -0.0065306503 0 12095100 -0.0065306541 -0.0065306541 4.9420973e-07 1.8142212e-06 2.4775307e-06 -2.8091227e-06 -0.0065306541 0 12095200 -0.0065306579 -0.0065306579 4.8444812e-07 1.7867004e-06 2.4403037e-06 -2.7736597e-06 -0.0065306579 0 12095300 -0.0065306616 -0.0065306616 4.7494246e-07 1.7598853e-06 2.4040302e-06 -2.7390881e-06 -0.0065306616 0 12095400 -0.0065306653 -0.0065306653 4.6568525e-07 1.7337536e-06 2.3686799e-06 -2.7053777e-06 -0.0065306653 0 12095500 -0.006530669 -0.006530669 4.5666919e-07 1.7082834e-06 2.3342233e-06 -2.6724991e-06 -0.006530669 0 12095600 -0.0065306727 -0.0065306727 4.4788724e-07 1.683454e-06 2.3006322e-06 -2.6404244e-06 -0.0065306727 0 12095700 -0.0065306763 -0.0065306763 4.3933253e-07 1.6592452e-06 2.2678792e-06 -2.6091268e-06 -0.0065306763 0 12095800 -0.0065306799 -0.0065306799 4.3099842e-07 1.6356374e-06 2.2359381e-06 -2.5785803e-06 -0.0065306799 0 12095900 -0.0065306835 -0.0065306835 4.2287843e-07 1.612612e-06 2.2047836e-06 -2.5487603e-06 -0.0065306835 0 12096000 -0.006530687 -0.006530687 4.1496632e-07 1.5901509e-06 2.174391e-06 -2.5196429e-06 -0.006530687 0 12096100 -0.0065306906 -0.0065306906 4.0725603e-07 1.5682366e-06 2.1447368e-06 -2.4912053e-06 -0.0065306906 0 12096200 -0.0065306941 -0.0065306941 3.9974165e-07 1.5468522e-06 2.1157982e-06 -2.4634255e-06 -0.0065306941 0 12096300 -0.0065306976 -0.0065306976 3.9241748e-07 1.5259815e-06 2.0875533e-06 -2.4362824e-06 -0.0065306976 0 12096400 -0.006530701 -0.006530701 3.8527799e-07 1.5056089e-06 2.0599808e-06 -2.4097556e-06 -0.006530701 0 12096500 -0.0065307045 -0.0065307045 3.7831782e-07 1.485719e-06 2.0330602e-06 -2.3838258e-06 -0.0065307045 0 12096600 -0.0065307079 -0.0065307079 3.7153174e-07 1.4662974e-06 2.0067717e-06 -2.358474e-06 -0.0065307079 0 12096700 -0.0065307113 -0.0065307113 3.6491472e-07 1.4473299e-06 1.9810964e-06 -2.3336822e-06 -0.0065307113 0 12096800 -0.0065307146 -0.0065307146 3.5846188e-07 1.4288029e-06 1.9560158e-06 -2.309433e-06 -0.0065307146 0 12096900 -0.006530718 -0.006530718 3.5216846e-07 1.4107032e-06 1.931512e-06 -2.2857098e-06 -0.006530718 0 12097000 -0.0065307213 -0.0065307213 3.4602988e-07 1.393018e-06 1.9075679e-06 -2.2624963e-06 -0.0065307213 0 12097100 -0.0065307246 -0.0065307246 3.4004168e-07 1.3757352e-06 1.8841669e-06 -2.2397771e-06 -0.0065307246 0 12097200 -0.0065307279 -0.0065307279 3.3419955e-07 1.3588428e-06 1.861293e-06 -2.2175372e-06 -0.0065307279 0 12097300 -0.0065307311 -0.0065307311 3.2849931e-07 1.3423294e-06 1.8389307e-06 -2.1957622e-06 -0.0065307311 0 12097400 -0.0065307344 -0.0065307344 3.2293688e-07 1.3261839e-06 1.817065e-06 -2.1744383e-06 -0.0065307344 0 12097500 -0.0065307376 -0.0065307376 3.1750835e-07 1.3103956e-06 1.7956815e-06 -2.1535521e-06 -0.0065307376 0 12097600 -0.0065307408 -0.0065307408 3.1220991e-07 1.2949542e-06 1.7747663e-06 -2.1330907e-06 -0.0065307408 0 12097700 -0.006530744 -0.006530744 3.0703787e-07 1.2798496e-06 1.7543057e-06 -2.1130417e-06 -0.006530744 0 12097800 -0.0065307471 -0.0065307471 3.0198865e-07 1.2650722e-06 1.7342868e-06 -2.0933931e-06 -0.0065307471 0 12097819 -0.0065307477 -0.0065307477 3.0104289e-07 1.2623007e-06 1.7305321e-06 -2.0897042e-06 -0.0065307477 0 Loop time of 43.8179 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653014443761 -0.00653074771674 -0.00653074774825 Force two-norm initial, final = 5.04457e-05 5.61271e-06 Force max component initial, final = 4.85887e-05 1.13644e-06 Final line search alpha, max atom move = 1 1.13644e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2401 | 1.2401 | 1.2401 | 0.0 | 2.83 Output | 0.023784 | 0.023784 | 0.023784 | 0.0 | 0.05 Modify | 0.010844 | 0.010844 | 0.010844 | 0.0 | 0.02 Other | | 3.09 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12097819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12097819 -0.0065279339 -0.0065279339 0.0041634979 -0.0017521068 3.5370164e-06 0.014239064 -0.0065279339 0 12097900 -0.0065279517 -0.0065279517 2.4766418e-06 -8.0905677e-06 9.2070878e-06 6.3134052e-06 -0.0065279517 0 12098000 -0.0065279627 -0.0065279627 2.306805e-06 8.0174819e-06 9.6437894e-06 -1.0740856e-05 -0.0065279627 0 12098100 -0.0065279733 -0.0065279733 2.2551189e-06 7.8113543e-06 9.3484948e-06 -1.0394492e-05 -0.0065279733 0 12098200 -0.0065279835 -0.0065279835 2.2040245e-06 7.5888468e-06 9.0813687e-06 -1.0058142e-05 -0.0065279835 0 12098300 -0.0065279934 -0.0065279934 2.1535543e-06 7.3743193e-06 8.8240266e-06 -9.7376829e-06 -0.0065279934 0 12098400 -0.0065280029 -0.0065280029 2.1037685e-06 7.1675068e-06 8.5760137e-06 -9.432215e-06 -0.0065280029 0 12098500 -0.0065280122 -0.0065280122 2.0547184e-06 6.9680991e-06 8.3369495e-06 -9.1408933e-06 -0.0065280122 0 12098600 -0.0065280211 -0.0065280211 2.0064478e-06 6.7757998e-06 8.1064706e-06 -8.8629269e-06 -0.0065280211 0 12098700 -0.0065280298 -0.0065280298 1.9589933e-06 6.5903253e-06 7.88423e-06 -8.5975755e-06 -0.0065280298 0 12098800 -0.0065280382 -0.0065280382 1.912385e-06 6.4114044e-06 7.6698959e-06 -8.3441453e-06 -0.0065280382 0 12098900 -0.0065280463 -0.0065280463 1.8666474e-06 6.2387774e-06 7.4631514e-06 -8.1019865e-06 -0.0065280463 0 12099000 -0.0065280543 -0.0065280543 1.8218e-06 6.0721961e-06 7.2636935e-06 -7.8704896e-06 -0.0065280543 0 12099100 -0.006528062 -0.006528062 1.7778575e-06 5.911423e-06 7.0712324e-06 -7.6490828e-06 -0.006528062 0 12099200 -0.0065280695 -0.0065280695 1.7348305e-06 5.7562304e-06 6.885491e-06 -7.4372298e-06 -0.0065280695 0 12099300 -0.0065280768 -0.0065280768 1.692726e-06 5.6064006e-06 6.7062042e-06 -7.2344267e-06 -0.0065280768 0 12099400 -0.006528084 -0.006528084 1.6515477e-06 5.4617251e-06 6.5331184e-06 -7.0402004e-06 -0.006528084 0 12099500 -0.0065280909 -0.0065280909 1.6112963e-06 5.3220042e-06 6.3659908e-06 -6.8541062e-06 -0.0065280909 0 12099600 -0.0065280977 -0.0065280977 1.5719699e-06 5.1870466e-06 6.2045892e-06 -6.675726e-06 -0.0065280977 0 12099700 -0.0065281044 -0.0065281044 1.5335646e-06 5.056669e-06 6.0486912e-06 -6.5046665e-06 -0.0065281044 0 12099800 -0.0065281109 -0.0065281109 1.496074e-06 4.9306958e-06 5.8980839e-06 -6.3405577e-06 -0.0065281109 0 12099900 -0.0065281172 -0.0065281172 1.4594904e-06 4.8089588e-06 5.7525632e-06 -6.1830509e-06 -0.0065281172 0 12100000 -0.0065281235 -0.0065281235 1.4238042e-06 4.6912965e-06 5.611934e-06 -6.0318181e-06 -0.0065281235 0 12100100 -0.0065281296 -0.0065281296 1.3890046e-06 4.5775546e-06 5.4760091e-06 -5.8865498e-06 -0.0065281296 0 12100200 -0.0065281356 -0.0065281356 1.3550797e-06 4.4675846e-06 5.3446091e-06 -5.7469546e-06 -0.0065281356 0 12100300 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-0.0065284279 0 12107600 -0.0065284309 -0.0065284309 2.8776543e-07 1.2797718e-06 1.5402541e-06 -1.9567296e-06 -0.0065284309 0 12107700 -0.0065284339 -0.0065284339 2.8313726e-07 1.2657833e-06 1.5235497e-06 -1.9399212e-06 -0.0065284339 0 12107800 -0.0065284368 -0.0065284368 2.7861708e-07 1.2520895e-06 1.5071962e-06 -1.9234344e-06 -0.0065284368 0 12107819 -0.0065284374 -0.0065284374 2.777702e-07 1.2495202e-06 1.5041279e-06 -1.9203376e-06 -0.0065284374 0 Loop time of 43.6873 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652793393025 -0.00652843737529 -0.0065284374049 Force two-norm initial, final = 3.95414e-05 5.44192e-06 Force max component initial, final = 3.77314e-05 1.0458e-06 Final line search alpha, max atom move = 1 1.0458e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.673 | 39.673 | 39.673 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89042 | 0.89042 | 0.89042 | 0.0 | 2.04 Output | 0.0033655 | 0.0033655 | 0.0033655 | 0.0 | 0.01 Modify | 0.071788 | 0.071788 | 0.071788 | 0.0 | 0.16 Other | | 3.049 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12107819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12107819 -0.006526327 -0.006526327 0.0031623403 -0.0013727938 3.6507933e-05 0.010823307 -0.006526327 0 12107900 -0.0065263384 -0.0065263384 2.112398e-06 -5.8216256e-06 7.1307242e-06 5.0280955e-06 -0.0065263384 0 12108000 -0.0065263461 -0.0065263461 1.9767531e-06 6.6158896e-06 7.2715558e-06 -7.957186e-06 -0.0065263461 0 12108100 -0.0065263536 -0.0065263536 1.9290338e-06 6.4539817e-06 7.0588564e-06 -7.7257366e-06 -0.0065263536 0 12108200 -0.0065263609 -0.0065263609 1.8822732e-06 6.2791112e-06 6.8674056e-06 -7.4996971e-06 -0.0065263609 0 12108300 -0.0065263679 -0.0065263679 1.8364602e-06 6.1103128e-06 6.6827169e-06 -7.283649e-06 -0.0065263679 0 12108400 -0.0065263748 -0.0065263748 1.7916055e-06 5.9473942e-06 6.5044818e-06 -7.0770596e-06 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-1.8599043e-06 -0.0065266988 0 12116700 -0.0065267016 -0.0065267016 2.938101e-07 1.2993261e-06 1.4258994e-06 -1.8437953e-06 -0.0065267016 0 12116800 -0.0065267044 -0.0065267044 2.8895908e-07 1.2848271e-06 1.4100589e-06 -1.8280088e-06 -0.0065267044 0 12116900 -0.0065267072 -0.0065267072 2.8422339e-07 1.2706432e-06 1.3945624e-06 -1.8125354e-06 -0.0065267072 0 12117000 -0.00652671 -0.00652671 2.7959975e-07 1.2567655e-06 1.3793999e-06 -1.7973661e-06 -0.00652671 0 12117100 -0.0065267127 -0.0065267127 2.7508502e-07 1.2431852e-06 1.364562e-06 -1.7824922e-06 -0.0065267127 0 12117200 -0.0065267155 -0.0065267155 2.7067611e-07 1.2298939e-06 1.3500395e-06 -1.7679051e-06 -0.0065267155 0 12117300 -0.0065267182 -0.0065267182 2.6637003e-07 1.2168834e-06 1.3358234e-06 -1.7535968e-06 -0.0065267182 0 12117400 -0.0065267209 -0.0065267209 2.6216393e-07 1.2041459e-06 1.3219052e-06 -1.7395593e-06 -0.0065267209 0 12117500 -0.0065267236 -0.0065267236 2.5805499e-07 1.1916736e-06 1.3082764e-06 -1.725785e-06 -0.0065267236 0 12117600 -0.0065267263 -0.0065267263 2.540405e-07 1.1794591e-06 1.294929e-06 -1.7122666e-06 -0.0065267263 0 12117700 -0.006526729 -0.006526729 2.5011785e-07 1.1674954e-06 1.2818552e-06 -1.6989971e-06 -0.006526729 0 12117800 -0.0065267316 -0.0065267316 2.4628448e-07 1.1557755e-06 1.2690475e-06 -1.6859695e-06 -0.0065267316 0 12117819 -0.0065267321 -0.0065267321 2.4556603e-07 1.1535757e-06 1.2666435e-06 -1.6835211e-06 -0.0065267321 0 Loop time of 43.7298 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652632704407 -0.00652673211721 -0.00652673214377 Force two-norm initial, final = 3.03023e-05 5.15391e-06 Force max component initial, final = 2.86894e-05 9.56644e-07 Final line search alpha, max atom move = 1 9.56644e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73356 | 0.73356 | 0.73356 | 0.0 | 1.68 Output | 0.0033872 | 0.0033872 | 0.0033872 | 0.0 | 0.01 Modify | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.12 Other | | 3.417 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12117819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12117819 -0.0065252912 -0.0065252912 0.0021823316 -0.00095068363 4.9799055e-05 0.0074478794 -0.0065252912 0 12117900 -0.0065252977 -0.0065252977 1.6193537e-06 -3.7383037e-06 5.052737e-06 3.5436277e-06 -0.0065252977 0 12118000 -0.0065253028 -0.0065253028 1.522221e-06 4.9071616e-06 5.0841989e-06 -5.4246974e-06 -0.0065253028 0 12118100 -0.0065253078 -0.0065253078 1.4841518e-06 4.7951519e-06 4.9446807e-06 -5.2873772e-06 -0.0065253078 0 12118200 -0.0065253127 -0.0065253127 1.4470416e-06 4.6738524e-06 4.8195641e-06 -5.1522916e-06 -0.0065253127 0 12118300 -0.0065253175 -0.0065253175 1.4108623e-06 4.5565949e-06 4.6986835e-06 -5.0226916e-06 -0.0065253175 0 12118400 -0.0065253221 -0.0065253221 1.3756008e-06 4.4432596e-06 4.5818497e-06 -4.8983069e-06 -0.0065253221 0 12118500 -0.0065253267 -0.0065253267 1.3412433e-06 4.3336999e-06 4.4689112e-06 -4.7788812e-06 -0.0065253267 0 12118600 -0.0065253312 -0.0065253312 1.307775e-06 4.2277753e-06 4.3597226e-06 -4.6641728e-06 -0.0065253312 0 12118700 -0.0065253356 -0.0065253356 1.2751805e-06 4.1253507e-06 4.2541445e-06 -4.5539536e-06 -0.0065253356 0 12118800 -0.00652534 -0.00652534 1.2434438e-06 4.0262966e-06 4.152043e-06 -4.4480082e-06 -0.00652534 0 12118900 -0.0065253443 -0.0065253443 1.2125484e-06 3.9304885e-06 4.0532897e-06 -4.3461331e-06 -0.0065253443 0 12119000 -0.0065253484 -0.0065253484 1.1824773e-06 3.8378069e-06 3.957761e-06 -4.2481361e-06 -0.0065253484 0 12119100 -0.0065253526 -0.0065253526 1.1532135e-06 3.7481373e-06 3.8653386e-06 -4.1538355e-06 -0.0065253526 0 12119200 -0.0065253566 -0.0065253566 1.1247395e-06 3.6613693e-06 3.7759086e-06 -4.0630595e-06 -0.0065253566 0 12119300 -0.0065253606 -0.0065253606 1.0970378e-06 3.5773971e-06 3.6893619e-06 -3.9756455e-06 -0.0065253606 0 12119400 -0.0065253646 -0.0065253646 1.070091e-06 3.4961191e-06 3.6055933e-06 -3.8914395e-06 -0.0065253646 0 12119500 -0.0065253685 -0.0065253685 1.0438813e-06 3.4174376e-06 3.5245022e-06 -3.810296e-06 -0.0065253685 0 12119600 -0.0065253723 -0.0065253723 1.0183911e-06 3.3412587e-06 3.4459914e-06 -3.7320768e-06 -0.0065253723 0 12119700 -0.0065253761 -0.0065253761 9.9360304e-07 3.2674922e-06 3.3699681e-06 -3.6566512e-06 -0.0065253761 0 12119800 -0.0065253799 -0.0065253799 9.6949965e-07 3.1960515e-06 3.2963427e-06 -3.5838953e-06 -0.0065253799 0 12119900 -0.0065253835 -0.0065253835 9.4606369e-07 3.1268532e-06 3.2250292e-06 -3.5136913e-06 -0.0065253835 0 12120000 -0.0065253872 -0.0065253872 9.2327809e-07 3.0598172e-06 3.1559449e-06 -3.4459278e-06 -0.0065253872 0 12120100 -0.0065253908 -0.0065253908 9.0112601e-07 2.9948665e-06 3.0890104e-06 -3.3804989e-06 -0.0065253908 0 12120200 -0.0065253944 -0.0065253944 8.7959079e-07 2.931927e-06 3.0241493e-06 -3.317304e-06 -0.0065253944 0 12120300 -0.0065253979 -0.0065253979 8.5865603e-07 2.8709277e-06 2.9612882e-06 -3.2562477e-06 -0.0065253979 0 12120400 -0.0065254014 -0.0065254014 8.3830564e-07 2.8117999e-06 2.9003563e-06 -3.1972393e-06 -0.0065254014 0 12120500 -0.0065254049 -0.0065254049 8.1852374e-07 2.7544779e-06 2.8412858e-06 -3.1401924e-06 -0.0065254049 0 12120600 -0.0065254083 -0.0065254083 7.9929477e-07 2.6988982e-06 2.7840112e-06 -3.0850251e-06 -0.0065254083 0 12120700 -0.0065254117 -0.0065254117 7.8060347e-07 2.645e-06 2.7284698e-06 -3.0316594e-06 -0.0065254117 0 12120800 -0.006525415 -0.006525415 7.6243487e-07 2.5927246e-06 2.674601e-06 -2.9800211e-06 -0.006525415 0 12120900 -0.0065254184 -0.0065254184 7.4477434e-07 2.5420157e-06 2.6223468e-06 -2.9300394e-06 -0.0065254184 0 12121000 -0.0065254217 -0.0065254217 7.2760755e-07 2.4928188e-06 2.571651e-06 -2.8816471e-06 -0.0065254217 0 12121100 -0.0065254249 -0.0065254249 7.109205e-07 2.4450818e-06 2.5224598e-06 -2.8347801e-06 -0.0065254249 0 12121200 -0.0065254282 -0.0065254282 6.9469948e-07 2.3987544e-06 2.4747213e-06 -2.7893773e-06 -0.0065254282 0 12121300 -0.0065254314 -0.0065254314 6.7893115e-07 2.3537882e-06 2.4283857e-06 -2.7453805e-06 -0.0065254314 0 12121400 -0.0065254346 -0.0065254346 6.6360246e-07 2.3101366e-06 2.3834048e-06 -2.7027341e-06 -0.0065254346 0 12121500 -0.0065254377 -0.0065254377 6.4870068e-07 2.2677547e-06 2.3397325e-06 -2.6613852e-06 -0.0065254377 0 12121600 -0.0065254409 -0.0065254409 6.3421343e-07 2.2265994e-06 2.2973242e-06 -2.6212833e-06 -0.0065254409 0 12121700 -0.006525444 -0.006525444 6.2012862e-07 2.186629e-06 2.2561369e-06 -2.5823801e-06 -0.006525444 0 12121800 -0.0065254471 -0.0065254471 6.064345e-07 2.1478035e-06 2.2161295e-06 -2.5446295e-06 -0.0065254471 0 12121900 -0.0065254501 -0.0065254501 5.9311958e-07 2.1100843e-06 2.1772621e-06 -2.5079876e-06 -0.0065254501 0 12122000 -0.0065254532 -0.0065254532 5.8017274e-07 2.0734342e-06 2.1394964e-06 -2.4724124e-06 -0.0065254532 0 12122100 -0.0065254562 -0.0065254562 5.6758314e-07 2.0378175e-06 2.1027955e-06 -2.4378636e-06 -0.0065254562 0 12122200 -0.0065254592 -0.0065254592 5.553402e-07 2.0031997e-06 2.0671239e-06 -2.4043029e-06 -0.0065254592 0 12122300 -0.0065254622 -0.0065254622 5.4343369e-07 1.9695474e-06 2.0324472e-06 -2.3716936e-06 -0.0065254622 0 12122400 -0.0065254652 -0.0065254652 5.3185364e-07 1.9368288e-06 1.9987326e-06 -2.3400005e-06 -0.0065254652 0 12122500 -0.0065254681 -0.0065254681 5.2059036e-07 1.905013e-06 1.9659482e-06 -2.3091901e-06 -0.0065254681 0 12122600 -0.006525471 -0.006525471 5.0963443e-07 1.8740701e-06 1.9340632e-06 -2.2792301e-06 -0.006525471 0 12122700 -0.0065254739 -0.0065254739 4.9897673e-07 1.8439717e-06 1.9030483e-06 -2.2500898e-06 -0.0065254739 0 12122800 -0.0065254768 -0.0065254768 4.8860838e-07 1.8146899e-06 1.8728749e-06 -2.2217397e-06 -0.0065254768 0 12122900 -0.0065254797 -0.0065254797 4.7852076e-07 1.7861982e-06 1.8435155e-06 -2.1941515e-06 -0.0065254797 0 12123000 -0.0065254826 -0.0065254826 4.687055e-07 1.7584709e-06 1.8149438e-06 -2.1672982e-06 -0.0065254826 0 12123100 -0.0065254854 -0.0065254854 4.591545e-07 1.7314832e-06 1.787134e-06 -2.1411538e-06 -0.0065254854 0 12123200 -0.0065254882 -0.0065254882 4.4985987e-07 1.7052113e-06 1.7600618e-06 -2.1156935e-06 -0.0065254882 0 12123300 -0.006525491 -0.006525491 4.4081399e-07 1.6796322e-06 1.7337032e-06 -2.0908934e-06 -0.006525491 0 12123400 -0.0065254938 -0.0065254938 4.3200943e-07 1.6547235e-06 1.7080355e-06 -2.0667307e-06 -0.0065254938 0 12123500 -0.0065254966 -0.0065254966 4.23439e-07 1.6304639e-06 1.6830365e-06 -2.0431834e-06 -0.0065254966 0 12123600 -0.0065254994 -0.0065254994 4.1509575e-07 1.6068327e-06 1.658685e-06 -2.0202305e-06 -0.0065254994 0 12123700 -0.0065255021 -0.0065255021 4.0697289e-07 1.5838101e-06 1.6349603e-06 -1.9978517e-06 -0.0065255021 0 12123800 -0.0065255048 -0.0065255048 3.990639e-07 1.5613766e-06 1.6118428e-06 -1.9760277e-06 -0.0065255048 0 12123900 -0.0065255075 -0.0065255075 3.913624e-07 1.5395138e-06 1.5893132e-06 -1.9547398e-06 -0.0065255075 0 12124000 -0.0065255102 -0.0065255102 3.8386223e-07 1.5182038e-06 1.567353e-06 -1.9339701e-06 -0.0065255102 0 12124100 -0.0065255129 -0.0065255129 3.7655743e-07 1.4974293e-06 1.5459445e-06 -1.9137015e-06 -0.0065255129 0 12124200 -0.0065255156 -0.0065255156 3.694422e-07 1.4771735e-06 1.5250705e-06 -1.8939174e-06 -0.0065255156 0 12124300 -0.0065255183 -0.0065255183 3.6251094e-07 1.4574204e-06 1.5047143e-06 -1.8746019e-06 -0.0065255183 0 12124400 -0.0065255209 -0.0065255209 3.5575821e-07 1.4381544e-06 1.48486e-06 -1.8557398e-06 -0.0065255209 0 12124500 -0.0065255236 -0.0065255236 3.4917875e-07 1.4193605e-06 1.465492e-06 -1.8373163e-06 -0.0065255236 0 12124600 -0.0065255262 -0.0065255262 3.4276743e-07 1.4010242e-06 1.4465955e-06 -1.8193174e-06 -0.0065255262 0 12124700 -0.0065255288 -0.0065255288 3.3651932e-07 1.3831315e-06 1.428156e-06 -1.8017295e-06 -0.0065255288 0 12124800 -0.0065255314 -0.0065255314 3.3042962e-07 1.3656689e-06 1.4101595e-06 -1.7845395e-06 -0.0065255314 0 12124900 -0.006525534 -0.006525534 3.2449369e-07 1.3486233e-06 1.3925926e-06 -1.7677348e-06 -0.006525534 0 12125000 -0.0065255365 -0.0065255365 3.1870702e-07 1.3319821e-06 1.3754424e-06 -1.7513034e-06 -0.0065255365 0 12125100 -0.0065255391 -0.0065255391 3.1306526e-07 1.3157331e-06 1.3586962e-06 -1.7352335e-06 -0.0065255391 0 12125200 -0.0065255416 -0.0065255416 3.0756417e-07 1.2998645e-06 1.3423419e-06 -1.7195139e-06 -0.0065255416 0 12125300 -0.0065255442 -0.0065255442 3.0219967e-07 1.284365e-06 1.3263679e-06 -1.7041339e-06 -0.0065255442 0 12125400 -0.0065255467 -0.0065255467 2.9696778e-07 1.2692236e-06 1.3107627e-06 -1.6890829e-06 -0.0065255467 0 12125500 -0.0065255492 -0.0065255492 2.9186467e-07 1.2544296e-06 1.2955155e-06 -1.6743511e-06 -0.0065255492 0 12125600 -0.0065255517 -0.0065255517 2.868866e-07 1.2399728e-06 1.2806156e-06 -1.6599286e-06 -0.0065255517 0 12125700 -0.0065255542 -0.0065255542 2.8202997e-07 1.2258432e-06 1.2660529e-06 -1.6458062e-06 -0.0065255542 0 12125800 -0.0065255567 -0.0065255567 2.7729128e-07 1.2120313e-06 1.2518174e-06 -1.6319749e-06 -0.0065255567 0 12125900 -0.0065255592 -0.0065255592 2.7266716e-07 1.1985279e-06 1.2378996e-06 -1.618426e-06 -0.0065255592 0 12126000 -0.0065255616 -0.0065255616 2.6815431e-07 1.1853238e-06 1.2242903e-06 -1.6051512e-06 -0.0065255616 0 12126100 -0.0065255641 -0.0065255641 2.6374955e-07 1.1724105e-06 1.2109805e-06 -1.5921423e-06 -0.0065255641 0 12126200 -0.0065255665 -0.0065255665 2.5944981e-07 1.1597795e-06 1.1979616e-06 -1.5793917e-06 -0.0065255665 0 12126300 -0.0065255689 -0.0065255689 2.552521e-07 1.1474228e-06 1.1852252e-06 -1.5668918e-06 -0.0065255689 0 12126400 -0.0065255714 -0.0065255714 2.5115353e-07 1.1353326e-06 1.1727633e-06 -1.5546353e-06 -0.0065255714 0 12126500 -0.0065255738 -0.0065255738 2.4715129e-07 1.1235012e-06 1.1605681e-06 -1.5426154e-06 -0.0065255738 0 12126600 -0.0065255762 -0.0065255762 2.4324266e-07 1.1119212e-06 1.1486319e-06 -1.5308251e-06 -0.0065255762 0 12126700 -0.0065255786 -0.0065255786 2.3942502e-07 1.1005857e-06 1.1369475e-06 -1.5192581e-06 -0.0065255786 0 12126800 -0.0065255809 -0.0065255809 2.3569582e-07 1.0894876e-06 1.1255078e-06 -1.507908e-06 -0.0065255809 0 12126900 -0.0065255833 -0.0065255833 2.3205258e-07 1.0786205e-06 1.1143059e-06 -1.4967687e-06 -0.0065255833 0 12127000 -0.0065255857 -0.0065255857 2.284929e-07 1.0679778e-06 1.1033353e-06 -1.4858343e-06 -0.0065255857 0 12127100 -0.006525588 -0.006525588 2.2501446e-07 1.0575533e-06 1.0925894e-06 -1.4750993e-06 -0.006525588 0 12127200 -0.0065255904 -0.0065255904 2.2161502e-07 1.0473409e-06 1.0820621e-06 -1.464558e-06 -0.0065255904 0 12127300 -0.0065255927 -0.0065255927 2.1829238e-07 1.037335e-06 1.0717474e-06 -1.4542053e-06 -0.0065255927 0 12127400 -0.006525595 -0.006525595 2.1504445e-07 1.0275297e-06 1.0616395e-06 -1.4440359e-06 -0.006525595 0 12127500 -0.0065255973 -0.0065255973 2.1186915e-07 1.0179197e-06 1.0517327e-06 -1.4340449e-06 -0.0065255973 0 12127600 -0.0065255996 -0.0065255996 2.0876452e-07 1.0084995e-06 1.0420216e-06 -1.4242275e-06 -0.0065255996 0 12127700 -0.0065256019 -0.0065256019 2.0572861e-07 9.9926423e-07 1.0325008e-06 -1.4145792e-06 -0.0065256019 0 12127800 -0.0065256042 -0.0065256042 2.0275957e-07 9.9020873e-07 1.0231653e-06 -1.4050953e-06 -0.0065256042 0 12127819 -0.0065256047 -0.0065256047 2.0220286e-07 9.8850812e-07 1.0214121e-06 -1.4033116e-06 -0.0065256047 0 Loop time of 43.8914 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652529115643 -0.00652560464473 -0.00652560466755 Force two-norm initial, final = 2.12043e-05 4.77743e-06 Force max component initial, final = 1.97471e-05 8.65636e-07 Final line search alpha, max atom move = 1 8.65636e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.993 | 39.993 | 39.993 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87798 | 0.87798 | 0.87798 | 0.0 | 2.00 Output | 0.040257 | 0.040257 | 0.040257 | 0.0 | 0.09 Modify | 0.092299 | 0.092299 | 0.092299 | 0.0 | 0.21 Other | | 2.888 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12127819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12127819 -0.0065246819 -0.0065246819 0.001403232 -0.00020945722 0.00015845201 0.0042607012 -0.0065246819 0 12127900 -0.0065246852 -0.0065246852 1.044883e-06 -8.3853225e-07 2.3561037e-06 1.6170775e-06 -0.0065246852 0 12128000 -0.0065246885 -0.0065246885 9.8707736e-07 3.1196837e-06 3.1290703e-06 -3.2875219e-06 -0.0065246885 0 12128100 -0.0065246916 -0.0065246916 9.6242405e-07 3.0534263e-06 3.054048e-06 -3.2202022e-06 -0.0065246916 0 12128200 -0.0065246948 -0.0065246948 9.3846372e-07 2.9841323e-06 2.9847363e-06 -3.1534775e-06 -0.0065246948 0 12128300 -0.0065246979 -0.0065246979 9.1517146e-07 2.9170356e-06 2.9176456e-06 -3.0891668e-06 -0.0065246979 0 12128400 -0.006524701 -0.006524701 8.9253047e-07 2.8520695e-06 2.8526855e-06 -3.0271636e-06 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-0.0065249111 0 12137600 -0.006524913 -0.006524913 1.5289292e-07 7.8809814e-07 7.8882552e-07 -1.1182449e-06 -0.006524913 0 12137700 -0.0065249149 -0.0065249149 1.5088028e-07 7.8197225e-07 7.826987e-07 -1.1120301e-06 -0.0065249149 0 12137800 -0.0065249168 -0.0065249168 1.4890983e-07 7.7595695e-07 7.7668246e-07 -1.1059099e-06 -0.0065249168 0 12137819 -0.0065249171 -0.0065249171 1.4854011e-07 7.748263e-07 7.7555162e-07 -1.1047576e-06 -0.0065249171 0 Loop time of 43.7787 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652468185347 -0.00652491712074 -0.0065249171396 Force two-norm initial, final = 1.26979e-05 4.34266e-06 Force max component initial, final = 1.12987e-05 7.58738e-07 Final line search alpha, max atom move = 1 7.58738e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96317 | 0.96317 | 0.96317 | 0.0 | 2.20 Output | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.05 Modify | 0.051652 | 0.051652 | 0.051652 | 0.0 | 0.12 Other | | 3.044 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12137819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12137819 -0.0065246159 -0.0065246159 0.00045754502 0.00016713228 0.00012327423 0.0010822286 -0.0065246159 0 12137900 -0.0065246176 -0.0065246176 3.7573057e-07 9.5445472e-07 6.0002907e-07 -4.2729207e-07 -0.0065246176 0 12138000 -0.0065246196 -0.0065246196 3.5936622e-07 1.2979485e-06 1.2892423e-06 -1.5090921e-06 -0.0065246196 0 12138100 -0.0065246216 -0.0065246216 3.5147704e-07 1.2768918e-06 1.2692472e-06 -1.4917078e-06 -0.0065246216 0 12138200 -0.0065246236 -0.0065246236 3.4381462e-07 1.2566791e-06 1.2491614e-06 -1.4743966e-06 -0.0065246236 0 12138300 -0.0065246256 -0.0065246256 3.363704e-07 1.2370374e-06 1.2296405e-06 -1.4575667e-06 -0.0065246256 0 12138400 -0.0065246275 -0.0065246275 3.2913766e-07 1.2179467e-06 1.2106671e-06 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0 12147600 -0.0065247844 -0.0065247844 8.1955133e-08 5.2764111e-07 5.2458561e-07 -8.0636132e-07 -0.0065247844 0 12147700 -0.0065247859 -0.0065247859 8.1155611e-08 5.2493158e-07 5.2189236e-07 -8.0335711e-07 -0.0065247859 0 12147800 -0.0065247874 -0.0065247874 8.0370327e-08 5.2225948e-07 5.1923629e-07 -8.0038479e-07 -0.0065247874 0 12147819 -0.0065247876 -0.0065247876 8.0222702e-08 5.2175594e-07 5.1873577e-07 -7.998236e-07 -0.0065247876 0 Loop time of 43.7212 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652461592396 -0.0065247876238 -0.00652478763872 Force two-norm initial, final = 5.36095e-06 3.86211e-06 Force max component initial, final = 2.87024e-06 6.46695e-07 Final line search alpha, max atom move = 1 6.46695e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.026 | 39.026 | 39.026 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1825 | 1.1825 | 1.1825 | 0.0 | 2.70 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.30 Other | | 3.359 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12147819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12147819 -0.0065254037 -0.0065254037 -0.00093761017 -0.00037876142 -0.0002101039 -0.0022239652 -0.0065254037 0 12147900 -0.0065254051 -0.0065254051 -4.1511132e-07 -1.3230249e-07 1.2333045e-06 -2.3463359e-06 -0.0065254051 0 12148000 -0.0065254065 -0.0065254065 -3.8565498e-07 -5.372544e-07 -5.362219e-07 -8.3488648e-08 -0.0065254065 0 12148100 -0.006525408 -0.006525408 -3.731418e-07 -5.0972691e-07 -5.1225488e-07 -9.744359e-08 -0.006525408 0 12148200 -0.0065254095 -0.0065254095 -3.6105373e-07 -4.8446577e-07 -4.8685487e-07 -1.1184054e-07 -0.0065254095 0 12148300 -0.0065254109 -0.0065254109 -3.4937216e-07 -4.600354e-07 -4.6228034e-07 -1.2580075e-07 -0.0065254109 0 12148400 -0.0065254124 -0.0065254124 -3.3808216e-07 -4.3640333e-07 -4.3850881e-07 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5.6458e-07 Final line search alpha, max atom move = 1 5.6458e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.774 | 39.774 | 39.774 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1027 | 1.1027 | 1.1027 | 0.0 | 2.51 Output | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.05 Modify | 0.010891 | 0.010891 | 0.010891 | 0.0 | 0.02 Other | | 3.051 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12157819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12157819 -0.0065264686 -0.0065264686 -0.0014536228 0.00056768552 -2.2341004e-05 -0.0049062129 -0.0065264686 0 12157900 -0.0065264709 -0.0065264709 -1.1361631e-06 3.6054788e-06 -1.6338821e-06 -5.3800861e-06 -0.0065264709 0 12158000 -0.0065264725 -0.0065264725 -1.070315e-06 -1.9384024e-06 -2.0393617e-06 7.6681902e-07 -0.0065264725 0 12158100 -0.0065264741 -0.0065264741 -1.0393429e-06 -1.8888024e-06 -1.9729212e-06 7.4369491e-07 -0.0065264741 0 12158200 -0.0065264756 -0.0065264756 -1.0094202e-06 -1.8326029e-06 -1.9141418e-06 7.1848404e-07 -0.0065264756 0 12158300 -0.0065264771 -0.0065264771 -9.8049808e-07 -1.7780564e-06 -1.8571285e-06 6.9369065e-07 -0.0065264771 0 12158400 -0.0065264785 -0.0065264785 -9.5253805e-07 -1.7251305e-06 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-0.0065265676 0 12167400 -0.0065265684 -0.0065265684 -1.1052793e-07 -5.3699536e-08 -5.456583e-08 -2.2331843e-07 -0.0065265684 0 12167500 -0.0065265692 -0.0065265692 -1.0834953e-07 -4.9370272e-08 -5.0043818e-08 -2.2563451e-07 -0.0065265692 0 12167600 -0.0065265701 -0.0065265701 -1.0622126e-07 -4.514596e-08 -4.5631558e-08 -2.2788627e-07 -0.0065265701 0 12167700 -0.0065265709 -0.0065265709 -1.0414176e-07 -4.1023786e-08 -4.1326102e-08 -2.3007539e-07 -0.0065265709 0 12167800 -0.0065265717 -0.0065265717 -1.0210973e-07 -3.7001051e-08 -3.7124612e-08 -2.3220353e-07 -0.0065265717 0 12167819 -0.0065265719 -0.0065265719 -1.0172891e-07 -3.6247755e-08 -3.6337855e-08 -2.3260112e-07 -0.0065265719 0 Loop time of 43.9522 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652646858712 -0.00652657187025 -0.00652657187854 Force two-norm initial, final = 1.37128e-05 2.88023e-06 Force max component initial, final = 1.30117e-05 4.84472e-07 Final line search alpha, max atom move = 1 4.84472e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.806 | 39.806 | 39.806 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.003 | 1.003 | 1.003 | 0.0 | 2.28 Output | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.09 Modify | 0.047554 | 0.047554 | 0.047554 | 0.0 | 0.11 Other | | 3.056 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12167819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12167819 -0.0065280175 -0.0065280175 -0.0022416706 0.0008956695 -2.1257327e-05 -0.007599424 -0.0065280175 0 12167900 -0.0065280219 -0.0065280219 -1.9052893e-06 5.6028181e-06 -2.8763013e-06 -8.4423849e-06 -0.0065280219 0 12168000 -0.0065280243 -0.0065280243 -1.802384e-06 -3.1317352e-06 -3.511163e-06 1.2357461e-06 -0.0065280243 0 12168100 -0.0065280265 -0.0065280265 -1.7518767e-06 -3.0628449e-06 -3.4105034e-06 1.2177182e-06 -0.0065280265 0 12168200 -0.0065280287 -0.0065280287 -1.703098e-06 -2.9830726e-06 -3.3216383e-06 1.195417e-06 -0.0065280287 0 12168300 -0.0065280308 -0.0065280308 -1.6559658e-06 -2.9055094e-06 -3.2352888e-06 1.1729008e-06 -0.0065280308 0 12168400 -0.0065280328 -0.0065280328 -1.6104148e-06 -2.8301208e-06 -3.1513522e-06 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final = 2.0152e-05 4.23862e-07 Final line search alpha, max atom move = 1 4.23862e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.634 | 39.634 | 39.634 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1249 | 1.1249 | 1.1249 | 0.0 | 2.56 Output | 0.0035102 | 0.0035102 | 0.0035102 | 0.0 | 0.01 Modify | 0.051695 | 0.051695 | 0.051695 | 0.0 | 0.12 Other | | 3.139 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12177819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12177819 -0.0065300524 -0.0065300524 -0.0029879735 0.0011666077 -1.0426418e-05 -0.010120102 -0.0065300524 0 12177900 -0.0065300598 -0.0065300598 -2.6723106e-06 7.6475557e-06 -3.8839805e-06 -1.1780507e-05 -0.0065300598 0 12178000 -0.0065300635 -0.0065300635 -2.535265e-06 -3.9952751e-06 -4.9152527e-06 1.3047328e-06 -0.0065300635 0 12178100 -0.006530067 -0.006530067 -2.4657197e-06 -3.9161928e-06 -4.785508e-06 1.3045416e-06 -0.006530067 0 12178200 -0.0065300703 -0.0065300703 -2.3985703e-06 -3.8222203e-06 -4.6708918e-06 1.2974012e-06 -0.0065300703 0 12178300 -0.0065300736 -0.0065300736 -2.3337016e-06 -3.7307157e-06 -4.5593434e-06 1.2889544e-06 -0.0065300736 0 12178400 -0.0065300767 -0.0065300767 -2.271021e-06 -3.6416501e-06 -4.4507401e-06 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3.66363e-07 Final line search alpha, max atom move = 1 3.66363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.914 | 39.914 | 39.914 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1426 | 1.1426 | 1.1426 | 0.0 | 2.60 Output | 0.0034688 | 0.0034688 | 0.0034688 | 0.0 | 0.01 Modify | 0.010888 | 0.010888 | 0.010888 | 0.0 | 0.02 Other | | 2.838 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12187819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12187819 -0.006532578 -0.006532578 -0.0036890223 0.0013692473 1.6103861e-05 -0.012452418 -0.006532578 0 12187900 -0.0065325892 -0.0065325892 -3.4122407e-06 9.7157573e-06 -4.6120487e-06 -1.5340431e-05 -0.0065325892 0 12188000 -0.0065325947 -0.0065325947 -3.2448883e-06 -4.4760144e-06 -6.260166e-06 1.0015154e-06 -0.0065325947 0 12188100 -0.0065326 -0.0065326 -3.1574932e-06 -4.3954718e-06 -6.1061104e-06 1.0291025e-06 -0.0065326 0 12188200 -0.0065326051 -0.0065326051 -3.0731189e-06 -4.2965379e-06 -5.9695794e-06 1.0467605e-06 -0.0065326051 0 12188300 -0.00653261 -0.00653261 -2.9916192e-06 -4.2000826e-06 -5.8365027e-06 1.0617276e-06 -0.00653261 0 12188400 -0.0065326147 -0.0065326147 -2.912876e-06 -4.1060869e-06 -5.706746e-06 1.0742049e-06 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Force max component initial, final = 3.30062e-05 3.93373e-07 Final line search alpha, max atom move = 1 3.93373e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0508 | 1.0508 | 1.0508 | 0.0 | 2.39 Output | 0.0034771 | 0.0034771 | 0.0034771 | 0.0 | 0.01 Modify | 0.03127 | 0.03127 | 0.03127 | 0.0 | 0.07 Other | | 3.331 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12197819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12197819 -0.0065355988 -0.0065355988 -0.0043376517 0.0014900987 6.6440562e-05 -0.014569494 -0.0065355988 0 12197900 -0.0065356144 -0.0065356144 -4.0953933e-06 1.1740673e-05 -4.9907774e-06 -1.9036076e-05 -0.0065356144 0 12198000 -0.0065356223 -0.0065356223 -3.9026497e-06 -4.5301476e-06 -7.5439939e-06 3.6619234e-07 -0.0065356223 0 12198100 -0.0065356299 -0.0065356299 -3.7992857e-06 -4.4560812e-06 -7.370284e-06 4.2850806e-07 -0.0065356299 0 12198200 -0.0065356372 -0.0065356372 -3.6994993e-06 -4.3609415e-06 -7.2153536e-06 4.7779729e-07 -0.0065356372 0 12198300 -0.0065356442 -0.0065356442 -3.6031169e-06 -4.2680988e-06 -7.0641247e-06 5.2287279e-07 -0.0065356442 0 12198400 -0.0065356509 -0.0065356509 -3.5099977e-06 -4.1775447e-06 -6.9164585e-06 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3.7868963e-07 -0.0065358565 0 12207400 -0.0065358573 -0.0065358573 -6.2553394e-07 -8.4833694e-07 -1.4015866e-06 3.7332175e-07 -0.0065358573 0 12207500 -0.0065358581 -0.0065358581 -6.1689346e-07 -8.366394e-07 -1.3820818e-06 3.6804078e-07 -0.0065358581 0 12207600 -0.0065358589 -0.0065358589 -6.0842575e-07 -8.2516775e-07 -1.3629552e-06 3.628457e-07 -0.0065358589 0 12207700 -0.0065358597 -0.0065358597 -6.0012655e-07 -8.1391678e-07 -1.3441982e-06 3.5773537e-07 -0.0065358597 0 12207800 -0.0065358605 -0.0065358605 -5.9199167e-07 -8.0288139e-07 -1.3258023e-06 3.5270871e-07 -0.0065358605 0 12207819 -0.0065358607 -0.0065358607 -5.9046428e-07 -8.0080863e-07 -1.3223472e-06 3.5176301e-07 -0.0065358607 0 Loop time of 43.9363 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065355988119 -0.00653586064365 -0.00653586065148 Force two-norm initial, final = 3.98674e-05 2.79948e-06 Force max component initial, final = 3.86051e-05 5.8639e-07 Final line search alpha, max atom move = 1 5.8639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0472 | 1.0472 | 1.0472 | 0.0 | 2.38 Output | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.04 Modify | 0.092426 | 0.092426 | 0.092426 | 0.0 | 0.21 Other | | 3.302 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12207819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12207819 -0.0065389991 -0.0065389991 -0.0047511183 0.0019302421 0.00015184791 -0.016335445 -0.0065389991 0 12207900 -0.0065390194 -0.0065390194 -4.6552422e-06 1.5500063e-05 -6.5464993e-06 -2.2919291e-05 -0.0065390194 0 12208000 -0.0065390299 -0.0065390299 -4.444969e-06 -4.074056e-06 -8.7128737e-06 -5.479773e-07 -0.0065390299 0 12208100 -0.0065390401 -0.0065390401 -4.3291554e-06 -4.0191324e-06 -8.5204022e-06 -4.4793163e-07 -0.0065390401 0 12208200 -0.0065390499 -0.0065390499 -4.2173507e-06 -3.9367694e-06 -8.3512444e-06 -3.6403811e-07 -0.0065390499 0 12208300 -0.0065390593 -0.0065390593 -4.1093592e-06 -3.8563485e-06 -8.1859162e-06 -2.8581287e-07 -0.0065390593 0 12208400 -0.0065390683 -0.0065390683 -4.0050228e-06 -3.7778839e-06 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-0.0065394753 -0.0065394753 -7.6230138e-07 -8.464623e-07 -1.7855816e-06 3.4513976e-07 -0.0065394753 0 12217500 -0.0065394765 -0.0065394765 -7.5225154e-07 -8.3550561e-07 -1.7621329e-06 3.4088384e-07 -0.0065394765 0 12217600 -0.0065394777 -0.0065394777 -7.4239841e-07 -8.2475415e-07 -1.7391264e-06 3.366853e-07 -0.0065394777 0 12217700 -0.0065394788 -0.0065394788 -7.3273715e-07 -8.1420331e-07 -1.7165523e-06 3.3254412e-07 -0.0065394788 0 12217800 -0.00653948 -0.00653948 -7.2326306e-07 -8.0384856e-07 -1.6944008e-06 3.284602e-07 -0.00653948 0 12217819 -0.0065394802 -0.0065394802 -7.2148375e-07 -8.0190296e-07 -1.690239e-06 3.2769073e-07 -0.0065394802 0 Loop time of 43.9808 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065389991113 -0.00653948020882 -0.00653948022031 Force two-norm initial, final = 4.48259e-05 3.38938e-06 Force max component initial, final = 4.32676e-05 7.80416e-07 Final line search alpha, max atom move = 1 7.80416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.174 | 39.174 | 39.174 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.15 | 1.15 | 1.15 | 0.0 | 2.61 Output | 0.0034885 | 0.0034885 | 0.0034885 | 0.0 | 0.01 Modify | 0.072072 | 0.072072 | 0.072072 | 0.0 | 0.16 Other | | 3.581 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12217819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12217819 -0.0065431366 -0.0065431366 -0.0054585255 0.0016908281 0.00017496753 -0.018241372 -0.0065431366 0 12217900 -0.0065435105 -0.0065435105 -5.2517721e-06 1.8722583e-05 -5.57331e-06 -2.8904589e-05 -0.0065435105 0 12218000 -0.0065435246 -0.0065435246 -5.0010295e-06 -3.2737696e-06 -9.9770182e-06 -1.7523007e-06 -0.0065435246 0 12218100 -0.0065435382 -0.0065435382 -4.8731223e-06 -3.2386316e-06 -9.7719819e-06 -1.6087533e-06 -0.0065435382 0 12218200 -0.0065435513 -0.0065435513 -4.7496249e-06 -3.1739192e-06 -9.5896372e-06 -1.4853184e-06 -0.0065435513 0 12218300 -0.006543564 -0.006543564 -4.6303237e-06 -3.1107552e-06 -9.411153e-06 -1.369063e-06 -0.006543564 0 12218400 -0.0065435762 -0.0065435762 -4.5150454e-06 -3.0491627e-06 -9.2363857e-06 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-0.0065439907 -0.0065439907 -9.0559522e-07 -7.277824e-07 -2.2153431e-06 2.2633982e-07 -0.0065439907 0 12227500 -0.0065439925 -0.0065439925 -8.9428983e-07 -7.1898186e-07 -2.1878437e-06 2.239561e-07 -0.0065439925 0 12227600 -0.0065439944 -0.0065439944 -8.8319964e-07 -7.1033989e-07 -2.1608456e-06 2.2158656e-07 -0.0065439944 0 12227700 -0.0065439962 -0.0065439962 -8.7231941e-07 -7.0185298e-07 -2.1343378e-06 2.1923256e-07 -0.0065439962 0 12227800 -0.0065439979 -0.0065439979 -8.6164411e-07 -6.9351781e-07 -2.1083098e-06 2.1689533e-07 -0.0065439979 0 12227819 -0.0065439983 -0.0065439983 -8.5963856e-07 -6.91951e-07 -2.1034179e-06 2.1645325e-07 -0.0065439983 0 Loop time of 44.2639 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654313661874 -0.00654399824384 -0.00654399826145 Force two-norm initial, final = 4.99581e-05 4.19538e-06 Force max component initial, final = 4.82943e-05 1.00077e-06 Final line search alpha, max atom move = 1 1.00077e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99893 | 0.99893 | 0.99893 | 0.0 | 2.26 Output | 0.023873 | 0.023873 | 0.023873 | 0.0 | 0.05 Modify | 0.092413 | 0.092413 | 0.092413 | 0.0 | 0.21 Other | | 3.322 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12227819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12227819 -0.0065477778 -0.0065477778 -0.0055525053 0.0012856106 0.00066819368 -0.01861132 -0.0065477778 0 12227900 -0.0065478062 -0.0065478062 -5.3643423e-06 1.5346363e-05 -2.5790061e-06 -2.8860383e-05 -0.0065478062 0 12228000 -0.0065478228 -0.0065478228 -5.1422522e-06 -1.9266659e-06 -1.0662068e-05 -2.8380231e-06 -0.0065478228 0 12228100 -0.0065478389 -0.0065478389 -5.0110399e-06 -1.9047558e-06 -1.0462404e-05 -2.6659598e-06 -0.0065478389 0 12228200 -0.0065478544 -0.0065478544 -4.884405e-06 -1.8644217e-06 -1.0274259e-05 -2.5145347e-06 -0.0065478544 0 12228300 -0.0065478694 -0.0065478694 -4.7621321e-06 -1.8252313e-06 -1.0089922e-05 -2.3712425e-06 -0.0065478694 0 12228400 -0.0065478839 -0.0065478839 -4.644039e-06 -1.7871812e-06 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-4.6511965e-07 -2.6169538e-06 2.0868256e-08 -0.0065486279 0 12237400 -0.0065486305 -0.0065486305 -1.0080928e-06 -4.6041532e-07 -2.584955e-06 2.1091863e-08 -0.0065486305 0 12237500 -0.006548633 -0.006548633 -9.9601669e-07 -4.5523618e-07 -2.553882e-06 2.1068092e-08 -0.006548633 0 12237600 -0.0065486355 -0.0065486355 -9.8416725e-07 -4.5014605e-07 -2.5233642e-06 2.1008497e-08 -0.0065486355 0 12237700 -0.006548638 -0.006548638 -9.7253899e-07 -4.4514429e-07 -2.4933888e-06 2.0916135e-08 -0.006548638 0 12237800 -0.0065486405 -0.0065486405 -9.6112657e-07 -4.4022895e-07 -2.4639445e-06 2.0793714e-08 -0.0065486405 0 12237819 -0.006548641 -0.006548641 -9.5898219e-07 -4.3930465e-07 -2.4584092e-06 2.0767267e-08 -0.006548641 0 Loop time of 44.0828 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654777775473 -0.00654864094598 -0.0065486409705 Force two-norm initial, final = 5.11182e-05 4.95111e-06 Force max component initial, final = 4.92477e-05 1.18624e-06 Final line search alpha, max atom move = 1 1.18624e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.76 | 39.76 | 39.76 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0644 | 1.0644 | 1.0644 | 0.0 | 2.41 Output | 0.06466 | 0.06466 | 0.06466 | 0.0 | 0.15 Modify | 0.011014 | 0.011014 | 0.011014 | 0.0 | 0.02 Other | | 3.183 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12237819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12237819 -0.006552416 -0.006552416 -0.0054427844 0.001058211 0.0011668755 -0.01855344 -0.006552416 0 12237900 -0.0065524463 -0.0065524463 -5.2905509e-06 1.4486544e-05 8.6015426e-08 -3.0444213e-05 -0.0065524463 0 12238000 -0.0065524651 -0.0065524651 -5.0819044e-06 -3.0815801e-07 -1.1012949e-05 -3.9246064e-06 -0.0065524651 0 12238100 -0.0065524834 -0.0065524834 -4.9527865e-06 -3.0668827e-07 -1.08213e-05 -3.7303708e-06 -0.0065524834 0 12238200 -0.0065525011 -0.0065525011 -4.8282152e-06 -2.9347772e-07 -1.0633552e-05 -3.5576159e-06 -0.0065525011 0 12238300 -0.0065525182 -0.0065525182 -4.7079829e-06 -2.8097618e-07 -1.0449455e-05 -3.3935174e-06 -0.0065525182 0 12238400 -0.0065525347 -0.0065525347 -4.5919073e-06 -2.6916481e-07 -1.0268926e-05 -3.237631e-06 -0.0065525347 0 12238500 -0.0065525508 -0.0065525508 -4.4798149e-06 -2.580059e-07 -1.0091897e-05 -3.0895414e-06 -0.0065525508 0 12238600 -0.0065525664 -0.0065525664 -4.3715402e-06 -2.4746374e-07 -9.9183026e-06 -2.9488544e-06 -0.0065525664 0 12238700 -0.0065525815 -0.0065525815 -4.2669259e-06 -2.3750458e-07 -9.748077e-06 -2.8151961e-06 -0.0065525815 0 12238800 -0.0065525961 -0.0065525961 -4.1658217e-06 -2.2809653e-07 -9.581157e-06 -2.6882117e-06 -0.0065525961 0 12238900 -0.0065526103 -0.0065526103 -4.0680847e-06 -2.192094e-07 -9.4174801e-06 -2.5675646e-06 -0.0065526103 0 12239000 -0.0065526242 -0.0065526242 -3.9735784e-06 -2.108147e-07 -9.2569852e-06 -2.4529353e-06 -0.0065526242 0 12239100 -0.0065526376 -0.0065526376 -3.8821726e-06 -2.0288543e-07 -9.099612e-06 -2.3440204e-06 -0.0065526376 0 12239200 -0.0065526506 -0.0065526506 -3.7937433e-06 -1.9539609e-07 -8.9453016e-06 -2.2405322e-06 -0.0065526506 0 12239300 -0.0065526633 -0.0065526633 -3.708172e-06 -1.8832257e-07 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-1.0408788e-06 -6.7395239e-08 -2.7909471e-06 -2.642942e-07 -0.0065533872 0 12247400 -0.0065533905 -0.0065533905 -1.0291141e-06 -6.7137972e-08 -2.7585121e-06 -2.6169213e-07 -0.0065533905 0 12247500 -0.0065533937 -0.0065533937 -1.0175661e-06 -6.6882545e-08 -2.7266471e-06 -2.5916876e-07 -0.0065533937 0 12247600 -0.0065533969 -0.0065533969 -1.0062297e-06 -6.6628788e-08 -2.6953402e-06 -2.5672014e-07 -0.0065533969 0 12247700 -0.0065534001 -0.0065534001 -9.9509972e-07 -6.6376553e-08 -2.66458e-06 -2.5434258e-07 -0.0065534001 0 12247800 -0.0065534032 -0.0065534032 -9.8417118e-07 -6.6125693e-08 -2.6343553e-06 -2.5203255e-07 -0.0065534032 0 12247819 -0.0065534038 -0.0065534038 -9.8211712e-07 -6.6078164e-08 -2.6286722e-06 -2.5160098e-07 -0.0065534038 0 Loop time of 44.0326 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655241596763 -0.0065534037387 -0.00655340376976 Force two-norm initial, final = 5.11951e-05 5.57258e-06 Force max component initial, final = 4.90684e-05 1.32029e-06 Final line search alpha, max atom move = 1 1.32029e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98314 | 0.98314 | 0.98314 | 0.0 | 2.23 Output | 0.0035243 | 0.0035243 | 0.0035243 | 0.0 | 0.01 Modify | 0.067818 | 0.067818 | 0.067818 | 0.0 | 0.15 Other | | 3.411 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12247819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12247819 -0.0065574799 -0.0065574799 -0.0057819774 0.00026360029 0.0013696683 -0.018979201 -0.0065574799 0 12247900 -0.0065575119 -0.0065575119 -4.9467279e-06 1.2504839e-05 4.4964733e-06 -3.1841496e-05 -0.0065575119 0 12248000 -0.0065575323 -0.0065575323 -4.7574947e-06 1.3434345e-06 -1.0811941e-05 -4.8039775e-06 -0.0065575323 0 12248100 -0.006557552 -0.006557552 -4.6372529e-06 1.3284944e-06 -1.0639544e-05 -4.6007095e-06 -0.006557552 0 12248200 -0.0065575711 -0.0065575711 -4.5212929e-06 1.3153388e-06 -1.0460195e-05 -4.4190227e-06 -0.0065575711 0 12248300 -0.0065575897 -0.0065575897 -4.4094284e-06 1.3018772e-06 -1.0284232e-05 -4.2459302e-06 -0.0065575897 0 12248400 -0.0065576077 -0.0065576077 -4.3014862e-06 1.2881522e-06 -1.0111606e-05 -4.0810045e-06 -0.0065576077 0 12248500 -0.0065576251 -0.0065576251 -4.1973013e-06 1.2741965e-06 -9.9422549e-06 -3.9238454e-06 -0.0065576251 0 12248600 -0.0065576421 -0.0065576421 -4.0967165e-06 1.2600408e-06 -9.7761177e-06 -3.7740725e-06 -0.0065576421 0 12248700 -0.0065576586 -0.0065576586 -3.999582e-06 1.2457138e-06 -9.6131353e-06 -3.6313245e-06 -0.0065576586 0 12248800 -0.0065576746 -0.0065576746 -3.905755e-06 1.2312424e-06 -9.4532493e-06 -3.4952581e-06 -0.0065576746 0 12248900 -0.0065576902 -0.0065576902 -3.8150994e-06 1.2166516e-06 -9.2964026e-06 -3.3655474e-06 -0.0065576902 0 12249000 -0.0065577054 -0.0065577054 -3.7274855e-06 1.2019648e-06 -9.142539e-06 -3.2418824e-06 -0.0065577054 0 12249100 -0.0065577201 -0.0065577201 -3.6427894e-06 1.1872041e-06 -8.9916034e-06 -3.1239689e-06 -0.0065577201 0 12249200 -0.0065577345 -0.0065577345 -3.560893e-06 1.1723898e-06 -8.8435417e-06 -3.0115272e-06 -0.0065577345 0 12249300 -0.0065577485 -0.0065577485 -3.4816837e-06 1.157541e-06 -8.6983008e-06 -2.9042912e-06 -0.0065577485 0 12249400 -0.0065577621 -0.0065577621 -3.4050538e-06 1.1426753e-06 -8.5558283e-06 -2.8020084e-06 -0.0065577621 0 12249500 -0.0065577754 -0.0065577754 -3.3309008e-06 1.1278094e-06 -8.4160731e-06 -2.7044387e-06 -0.0065577754 0 12249600 -0.0065577883 -0.0065577883 -3.2591266e-06 1.1129585e-06 -8.2789846e-06 -2.6113537e-06 -0.0065577883 0 12249700 -0.0065578009 -0.0065578009 -3.1896376e-06 1.0981369e-06 -8.1445132e-06 -2.5225364e-06 -0.0065578009 0 12249800 -0.0065578133 -0.0065578133 -3.1223444e-06 1.0833578e-06 -8.0126103e-06 -2.4377806e-06 -0.0065578133 0 12249900 -0.0065578253 -0.0065578253 -3.0571615e-06 1.0686334e-06 -7.8832279e-06 -2.3568901e-06 -0.0065578253 0 12250000 -0.006557837 -0.006557837 -2.9940074e-06 1.0539752e-06 -7.7563188e-06 -2.2796784e-06 -0.006557837 0 12250100 -0.0065578484 -0.0065578484 -2.9328039e-06 1.0393935e-06 -7.6318368e-06 -2.2059683e-06 -0.0065578484 0 12250200 -0.0065578596 -0.0065578596 -2.8734765e-06 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0 12256500 -0.0065582778 -0.0065582778 -1.1063362e-06 4.0417559e-07 -3.0898921e-06 -6.3329213e-07 -0.0065582778 0 12256600 -0.006558282 -0.006558282 -1.093979e-06 3.986393e-07 -3.0535142e-06 -6.2706217e-07 -0.006558282 0 12256700 -0.0065582861 -0.0065582861 -1.0818561e-06 3.9320273e-07 -3.017781e-06 -6.2099012e-07 -0.0065582861 0 12256800 -0.0065582902 -0.0065582902 -1.0699615e-06 3.8786412e-07 -2.9826793e-06 -6.1506938e-07 -0.0065582902 0 12256900 -0.0065582943 -0.0065582943 -1.0582894e-06 3.8262175e-07 -2.9481963e-06 -6.0929371e-07 -0.0065582943 0 12257000 -0.0065582984 -0.0065582984 -1.0468342e-06 3.7747389e-07 -2.9143193e-06 -6.0365712e-07 -0.0065582984 0 12257100 -0.0065583024 -0.0065583024 -1.0355903e-06 3.7241886e-07 -2.881036e-06 -5.9815388e-07 -0.0065583024 0 12257200 -0.0065583063 -0.0065583063 -1.0245526e-06 3.6745499e-07 -2.8483342e-06 -5.927786e-07 -0.0065583063 0 12257300 -0.0065583102 -0.0065583102 -1.0137159e-06 3.6258062e-07 -2.8162022e-06 -5.8752609e-07 -0.0065583102 0 12257400 -0.0065583141 -0.0065583141 -1.0030752e-06 3.5779413e-07 -2.7846283e-06 -5.8239139e-07 -0.0065583141 0 12257500 -0.006558318 -0.006558318 -9.9262568e-07 3.530939e-07 -2.7536012e-06 -5.773698e-07 -0.006558318 0 12257600 -0.0065583218 -0.0065583218 -9.8236272e-07 3.4847836e-07 -2.7231097e-06 -5.7245683e-07 -0.0065583218 0 12257700 -0.0065583256 -0.0065583256 -9.7228176e-07 3.4394592e-07 -2.693143e-06 -5.6764822e-07 -0.0065583256 0 12257800 -0.0065583293 -0.0065583293 -9.6237838e-07 3.3949506e-07 -2.6636904e-06 -5.6293982e-07 -0.0065583293 0 12257819 -0.00655833 -0.00655833 -9.6051646e-07 3.386585e-07 -2.6581516e-06 -5.6205624e-07 -0.00655833 0 Loop time of 44.0681 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655747993523 -0.0065583299804 -0.00655833001763 Force two-norm initial, final = 5.2354e-05 6.10136e-06 Force max component initial, final = 5.01681e-05 1.42342e-06 Final line search alpha, max atom move = 1 1.42342e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90035 | 0.90035 | 0.90035 | 0.0 | 2.04 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.010778 | 0.010778 | 0.010778 | 0.0 | 0.02 Other | | 3.523 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12257819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257819 -0.0065624853 -0.0065624853 -0.0058093466 -0.00077631194 0.0017394103 -0.018391138 -0.0065624853 0 12257900 -0.0065625162 -0.0065625162 -4.2595947e-06 7.4348787e-06 1.1002801e-05 -3.1216463e-05 -0.0065625162 0 12258000 -0.0065625363 -0.0065625363 -4.1028693e-06 2.6363645e-06 -9.7424268e-06 -5.2025457e-06 -0.0065625363 0 12258100 -0.0065625559 -0.0065625559 -3.9999136e-06 2.6165138e-06 -9.6058812e-06 -5.0103733e-06 -0.0065625559 0 12258200 -0.0065625749 -0.0065625749 -3.900681e-06 2.5824459e-06 -9.4463359e-06 -4.838153e-06 -0.0065625749 0 12258300 -0.0065625934 -0.0065625934 -3.8050238e-06 2.5484115e-06 -9.2897731e-06 -4.67371e-06 -0.0065625934 0 12258400 -0.0065626113 -0.0065626113 -3.712789e-06 2.5144905e-06 -9.136191e-06 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7.0894847e-07 -2.6061832e-06 -8.9956137e-07 -0.0065633577 0 12267500 -0.0065633621 -0.0065633621 -9.2342062e-07 7.0044091e-07 -2.5782727e-06 -8.9243008e-07 -0.0065633621 0 12267600 -0.0065633664 -0.0065633664 -9.1472832e-07 6.9208275e-07 -2.5508377e-06 -8.8543004e-07 -0.0065633664 0 12267700 -0.0065633707 -0.0065633707 -9.0618474e-07 6.8387114e-07 -2.5238685e-06 -8.7855682e-07 -0.0065633707 0 12267800 -0.006563375 -0.006563375 -8.9778625e-07 6.7580327e-07 -2.4973558e-06 -8.7180618e-07 -0.006563375 0 12267819 -0.0065633758 -0.0065633758 -8.9620664e-07 6.742864e-07 -2.4923693e-06 -8.7053707e-07 -0.0065633758 0 Loop time of 43.7738 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656248528123 -0.00656337572055 -0.00656337576291 Force two-norm initial, final = 5.09341e-05 6.50776e-06 Force max component initial, final = 4.85887e-05 1.49255e-06 Final line search alpha, max atom move = 1 1.49255e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.641 | 39.641 | 39.641 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0158 | 1.0158 | 1.0158 | 0.0 | 2.32 Output | 0.0034792 | 0.0034792 | 0.0034792 | 0.0 | 0.01 Modify | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.12 Other | | 3.061 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12267819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12267819 -0.006567096 -0.006567096 -0.0051175489 -0.0018212644 0.0024901688 -0.016021551 -0.006567096 0 12267900 -0.0065671217 -0.0065671217 -3.2624931e-06 -1.6566725e-06 1.9377146e-05 -2.7507953e-05 -0.0065671217 0 12268000 -0.0065671395 -0.0065671395 -3.1512934e-06 3.0945342e-06 -7.6663615e-06 -4.8820528e-06 -0.0065671395 0 12268100 -0.0065671567 -0.0065671567 -3.0737694e-06 3.0875605e-06 -7.5845055e-06 -4.7243633e-06 -0.0065671567 0 12268200 -0.0065671735 -0.0065671735 -2.9991052e-06 3.0437869e-06 -7.4582392e-06 -4.5828634e-06 -0.0065671735 0 12268300 -0.0065671898 -0.0065671898 -2.927207e-06 3.0002757e-06 -7.3343631e-06 -4.4475334e-06 -0.0065671898 0 12268400 -0.0065672058 -0.0065672058 -2.8579533e-06 2.957158e-06 -7.2129404e-06 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component initial, final = 4.23074e-05 1.48001e-06 Final line search alpha, max atom move = 1 1.48001e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.348 | 39.348 | 39.348 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1961 | 1.1961 | 1.1961 | 0.0 | 2.72 Output | 0.040236 | 0.040236 | 0.040236 | 0.0 | 0.09 Modify | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.30 Other | | 3.193 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12277819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12277819 -0.0065706797 -0.0065706797 -0.0036949907 -0.0026007356 0.0038327856 -0.012317022 -0.0065706797 0 12277900 -0.0065706982 -0.0065706982 -2.1273345e-06 -1.426501e-05 2.9589269e-05 -2.1706262e-05 -0.0065706982 0 12278000 -0.0065707114 -0.0065707114 -2.0693111e-06 2.4509975e-06 -4.7948906e-06 -3.8640401e-06 -0.0065707114 0 12278100 -0.0065707243 -0.0065707243 -2.0219625e-06 2.4784044e-06 -4.7856112e-06 -3.7586808e-06 -0.0065707243 0 12278200 -0.0065707369 -0.0065707369 -1.976371e-06 2.440711e-06 -4.705329e-06 -3.6644949e-06 -0.0065707369 0 12278300 -0.0065707492 -0.0065707492 -1.932509e-06 2.4033026e-06 -4.6265693e-06 -3.5742602e-06 -0.0065707492 0 12278400 -0.0065707612 -0.0065707612 -1.8902984e-06 2.3663747e-06 -4.5494812e-06 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-0.0065714688 -6.3656179e-07 6.7148947e-07 -1.4168403e-06 -1.1643346e-06 -0.0065714688 0 12287500 -0.006571473 -0.006571473 -6.3216729e-07 6.6405485e-07 -1.4035088e-06 -1.1570479e-06 -0.006571473 0 12287600 -0.0065714771 -0.0065714771 -6.2783666e-07 6.5675179e-07 -1.3903996e-06 -1.1498621e-06 -0.0065714771 0 12287700 -0.0065714812 -0.0065714812 -6.2356838e-07 6.4957762e-07 -1.3775083e-06 -1.1427745e-06 -0.0065714812 0 12287800 -0.0065714853 -0.0065714853 -6.1936096e-07 6.4252974e-07 -1.3648301e-06 -1.1357825e-06 -0.0065714853 0 12287819 -0.0065714861 -0.0065714861 -6.1856832e-07 6.412047e-07 -1.362445e-06 -1.1344646e-06 -0.0065714861 0 Loop time of 44.0969 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657067965984 -0.00657148603072 -0.00657148607133 Force two-norm initial, final = 3.66382e-05 6.37232e-06 Force max component initial, final = 3.25113e-05 1.37065e-06 Final line search alpha, max atom move = 1 1.37065e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91915 | 0.91915 | 0.91915 | 0.0 | 2.08 Output | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.05 Modify | 0.052038 | 0.052038 | 0.052038 | 0.0 | 0.12 Other | | 3.58 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12287819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12287819 -0.006573323 -0.006573323 -0.0024483805 -0.0039338055 0.0044770387 -0.0078883746 -0.006573323 0 12287900 -0.0065733345 -0.0065733345 -1.1800002e-06 -2.8243106e-05 3.8387896e-05 -1.368479e-05 -0.0065733345 0 12288000 -0.0065733428 -0.0065733428 -1.1626968e-06 1.0528802e-06 -2.0239961e-06 -2.5169746e-06 -0.0065733428 0 12288100 -0.0065733509 -0.0065733509 -1.1410941e-06 1.1279767e-06 -2.0868735e-06 -2.4643855e-06 -0.0065733509 0 12288200 -0.0065733589 -0.0065733589 -1.1202465e-06 1.1095799e-06 -2.0526521e-06 -2.4176674e-06 -0.0065733589 0 12288300 -0.0065733667 -0.0065733667 -1.1001845e-06 1.0912041e-06 -2.0189667e-06 -2.3727908e-06 -0.0065733667 0 12288400 -0.0065733744 -0.0065733744 -1.0808713e-06 1.0731149e-06 -1.9860591e-06 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-0.0065738094 -4.7268526e-07 2.8985812e-07 -6.8478623e-07 -1.0231277e-06 -0.0065738094 0 12297500 -0.0065738128 -0.0065738128 -4.7015941e-07 2.8666233e-07 -6.7932605e-07 -1.0178145e-06 -0.0065738128 0 12297600 -0.0065738162 -0.0065738162 -4.6766283e-07 2.8352467e-07 -6.7395224e-07 -1.0125609e-06 -0.0065738162 0 12297700 -0.0065738196 -0.0065738196 -4.6519487e-07 2.8044391e-07 -6.68663e-07 -1.0073655e-06 -0.0065738196 0 12297800 -0.006573823 -0.006573823 -4.6275493e-07 2.7741882e-07 -6.6345652e-07 -1.0022271e-06 -0.006573823 0 12297819 -0.0065738236 -0.0065738236 -4.6229446e-07 2.7685025e-07 -6.6247651e-07 -1.0012571e-06 -0.0065738236 0 Loop time of 44.0611 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657332295394 -0.00657382356132 -0.0065738235949 Force two-norm initial, final = 2.76663e-05 5.79534e-06 Force max component initial, final = 2.08152e-05 1.16813e-06 Final line search alpha, max atom move = 1 1.16813e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.707 | 39.707 | 39.707 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90299 | 0.90299 | 0.90299 | 0.0 | 2.05 Output | 0.040203 | 0.040203 | 0.040203 | 0.0 | 0.09 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.34 Other | | 3.261 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12297819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12297819 -0.0065745849 -0.0065745849 -0.0010147872 -0.0050357696 0.0050419097 -0.0030505018 -0.0065745849 0 12297900 -0.0065745918 -0.0065745918 -5.6072884e-07 -4.0845484e-05 4.4672481e-05 -5.5091839e-06 -0.0065745918 0 12298000 -0.0065745961 -0.0065745961 -5.7088295e-07 -1.9182072e-07 -2.006317e-07 -1.3201964e-06 -0.0065745961 0 12298100 -0.0065746004 -0.0065746004 -5.6538836e-07 -7.3278733e-08 -3.1737471e-07 -1.3055116e-06 -0.0065746004 0 12298200 -0.0065746046 -0.0065746046 -5.5998749e-07 -7.3056214e-08 -3.1413185e-07 -1.2927744e-06 -0.0065746046 0 12298300 -0.0065746088 -0.0065746088 -5.5474508e-07 -7.3174243e-08 -3.1064425e-07 -1.2804168e-06 -0.0065746088 0 12298400 -0.006574613 -0.006574613 -5.4965414e-07 -7.3299257e-08 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-0.00657490771511 Force two-norm initial, final = 2.14893e-05 4.99199e-06 Force max component initial, final = 1.33015e-05 9.56748e-07 Final line search alpha, max atom move = 1 9.56748e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.608 | 39.608 | 39.608 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84484 | 0.84484 | 0.84484 | 0.0 | 1.92 Output | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.01 Modify | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.12 Other | | 3.451 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12307819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12307819 -0.0065745266 -0.0065745266 0.00050854789 -0.0055481101 0.0055635507 0.001510203 -0.0065745266 0 12307900 -0.0065745324 -0.0065745324 -2.8716082e-07 -4.8779613e-05 4.6872771e-05 1.0453598e-06 -0.0065745324 0 12308000 -0.0065745347 -0.0065745347 -3.0933627e-07 -3.147854e-07 9.2557034e-08 -7.0578043e-07 -0.0065745347 0 12308100 -0.0065745371 -0.0065745371 -3.0811219e-07 -1.8278198e-07 -3.9498031e-08 -7.0205656e-07 -0.0065745371 0 12308200 -0.0065745394 -0.0065745394 -3.0684932e-07 -1.8469538e-07 -3.6979356e-08 -6.9887323e-07 -0.0065745394 0 12308300 -0.0065745417 -0.0065745417 -3.0560626e-07 -1.8689768e-07 -3.4171333e-08 -6.9574976e-07 -0.0065745417 0 12308400 -0.006574544 -0.006574544 -3.0438222e-07 -1.8901479e-07 -3.1452368e-08 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12317400 -0.0065747215 -0.0065747215 -2.2754616e-07 -2.1558551e-07 4.304421e-08 -5.1009718e-07 -0.0065747215 0 12317500 -0.0065747232 -0.0065747232 -2.2688907e-07 -2.1518092e-07 4.3108337e-08 -5.0859463e-07 -0.0065747232 0 12317600 -0.0065747249 -0.0065747249 -2.2623497e-07 -2.1477291e-07 4.316742e-08 -5.0709942e-07 -0.0065747249 0 12317700 -0.0065747266 -0.0065747266 -2.2558382e-07 -2.1436164e-07 4.3221613e-08 -5.0561143e-07 -0.0065747266 0 12317800 -0.0065747283 -0.0065747283 -2.2493562e-07 -2.1394727e-07 4.3271073e-08 -5.0413066e-07 -0.0065747283 0 12317819 -0.0065747286 -0.0065747286 -2.2481279e-07 -2.138682e-07 4.3279945e-08 -5.0385012e-07 -0.0065747286 0 Loop time of 44.453 on 1 procs for 10000 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657452662714 -0.00657472856735 -0.00657472858424 Force two-norm initial, final = 2.1657e-05 4.10865e-06 Force max component initial, final = 1.46763e-05 7.66363e-07 Final line search alpha, max atom move = 1 7.66363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.792 | 39.792 | 39.792 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.074 | 1.074 | 1.074 | 0.0 | 2.42 Output | 0.0035181 | 0.0035181 | 0.0035181 | 0.0 | 0.01 Modify | 0.088486 | 0.088486 | 0.088486 | 0.0 | 0.20 Other | | 3.495 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12317819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12317819 -0.0065736908 -0.0065736908 0.0013513889 -0.0064729337 0.0056346243 0.0048924761 -0.0065736908 0 12317900 -0.006573698 -0.006573698 -2.1421236e-07 -5.4259578e-05 4.7936073e-05 5.6808676e-06 -0.006573698 0 12318000 -0.0065737002 -0.0065737002 -2.3519966e-07 8.5897824e-07 -8.5673717e-07 -7.0784004e-07 -0.0065737002 0 12318100 -0.0065737022 -0.0065737022 -2.3104944e-07 9.7314508e-07 -9.7431753e-07 -6.9197587e-07 -0.0065737022 0 12318200 -0.0065737043 -0.0065737043 -2.2710774e-07 9.4040292e-07 -9.4429395e-07 -6.7743218e-07 -0.0065737043 0 12318300 -0.0065737063 -0.0065737063 -2.2339833e-07 9.0820625e-07 -9.1479309e-07 -6.6360814e-07 -0.0065737063 0 12318400 -0.0065737082 -0.0065737082 -2.1990664e-07 8.7694436e-07 -8.8621155e-07 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-3.2991152e-07 -0.0065738286 0 12327400 -0.0065738298 -0.0065738298 -1.4774576e-07 -1.0852842e-07 -5.8355465e-09 -3.288733e-07 -0.0065738298 0 12327500 -0.0065738309 -0.0065738309 -1.4745775e-07 -1.1085276e-07 -3.6737644e-09 -3.2784673e-07 -0.0065738309 0 12327600 -0.006573832 -0.006573832 -1.4717038e-07 -1.1311217e-07 -1.5674981e-09 -3.2683147e-07 -0.006573832 0 12327700 -0.0065738331 -0.0065738331 -1.4688361e-07 -1.1530838e-07 4.8474275e-10 -3.258272e-07 -0.0065738331 0 12327800 -0.0065738342 -0.0065738342 -1.4659745e-07 -1.1744311e-07 2.4843991e-09 -3.2483364e-07 -0.0065738342 0 12327819 -0.0065738344 -0.0065738344 -1.4654315e-07 -1.1784189e-07 2.8585045e-09 -3.2464605e-07 -0.0065738344 0 Loop time of 45.351 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657369080519 -0.00657383437318 -0.00657383438416 Force two-norm initial, final = 2.6478e-05 3.31384e-06 Force max component initial, final = 1.70754e-05 6.18864e-07 Final line search alpha, max atom move = 1 6.18864e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.42 | 40.42 | 40.42 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9411 | 0.9411 | 0.9411 | 0.0 | 2.08 Output | 0.0034153 | 0.0034153 | 0.0034153 | 0.0 | 0.01 Modify | 0.031614 | 0.031614 | 0.031614 | 0.0 | 0.07 Other | | 3.955 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12327819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12327819 -0.0065725214 -0.0065725214 0.0016967991 -0.0061753738 0.0052984254 0.0059673456 -0.0065725214 0 12327900 -0.0065725291 -0.0065725291 -1.8294531e-07 -5.0093427e-05 4.3303544e-05 6.2410479e-06 -0.0065725291 0 12328000 -0.0065725316 -0.0065725316 -1.9124293e-07 2.6747322e-06 -2.2378546e-06 -1.0106064e-06 -0.0065725316 0 12328100 -0.0065725341 -0.0065725341 -1.8368209e-07 2.7328234e-06 -2.3098785e-06 -9.7399118e-07 -0.0065725341 0 12328200 -0.0065725365 -0.0065725365 -1.7665409e-07 2.6527339e-06 -2.2415279e-06 -9.411683e-07 -0.0065725365 0 12328300 -0.0065725387 -0.0065725387 -1.7012208e-07 2.5746671e-06 -2.1749949e-06 -9.1003845e-07 -0.0065725387 0 12328400 -0.006572541 -0.006572541 -1.6405267e-07 2.4989465e-06 -2.1106162e-06 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0 12337400 -0.0065726391 -0.0065726391 -9.1476741e-08 1.2023479e-07 -1.5665717e-07 -2.3800784e-07 -0.0065726391 0 12337500 -0.0065726399 -0.0065726399 -9.1453094e-08 1.1410817e-07 -1.5171531e-07 -2.3675214e-07 -0.0065726399 0 12337600 -0.0065726406 -0.0065726406 -9.1427474e-08 1.0813045e-07 -1.4689192e-07 -2.3552095e-07 -0.0065726406 0 12337700 -0.0065726414 -0.0065726414 -9.1399888e-08 1.0229765e-07 -1.4218381e-07 -2.3431351e-07 -0.0065726414 0 12337800 -0.0065726421 -0.0065726421 -9.1370356e-08 9.6605888e-08 -1.3758785e-07 -2.3312911e-07 -0.0065726421 0 12337819 -0.0065726423 -0.0065726423 -9.136452e-08 9.5540088e-08 -1.3672704e-07 -2.3290661e-07 -0.0065726423 0 Loop time of 44.1902 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657252140405 -0.00657264227984 -0.0065726422873 Force two-norm initial, final = 2.71296e-05 2.73092e-06 Force max component initial, final = 1.62915e-05 5.00842e-07 Final line search alpha, max atom move = 1 5.00842e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98768 | 0.98768 | 0.98768 | 0.0 | 2.24 Output | 0.052222 | 0.052222 | 0.052222 | 0.0 | 0.12 Modify | 0.063917 | 0.063917 | 0.063917 | 0.0 | 0.14 Other | | 3.371 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12337819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12337819 -0.0065707242 -0.0065707242 0.0025959199 -0.0047820542 0.0047958097 0.0077740043 -0.0065707242 0 12337900 -0.0065707318 -0.0065707318 -1.0809471e-07 -4.0571238e-05 3.2628048e-05 7.6189058e-06 -0.0065707318 0 12338000 -0.0065707347 -0.0065707347 -1.1349933e-07 4.4368107e-06 -3.4545141e-06 -1.3227946e-06 -0.0065707347 0 12338100 -0.0065707375 -0.0065707375 -1.0528895e-07 4.4253308e-06 -3.4693693e-06 -1.2718284e-06 -0.0065707375 0 12338200 -0.0065707402 -0.0065707402 -9.7772284e-08 4.3010095e-06 -3.3694146e-06 -1.2249117e-06 -0.0065707402 0 12338300 -0.0065707427 -0.0065707427 -9.0863687e-08 4.1802033e-06 -3.2724249e-06 -1.1803694e-06 -0.0065707427 0 12338400 -0.0065707452 -0.0065707452 -8.4519687e-08 4.0631171e-06 -3.1786273e-06 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2.05108e-05 4.17406e-07 Final line search alpha, max atom move = 1 4.17406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0687 | 1.0687 | 1.0687 | 0.0 | 2.43 Output | 0.023905 | 0.023905 | 0.023905 | 0.0 | 0.05 Modify | 0.027202 | 0.027202 | 0.027202 | 0.0 | 0.06 Other | | 3.245 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12347819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12347819 -0.0065690359 -0.0065690359 0.0024558463 -0.0039068688 0.0039515291 0.0073228787 -0.0065690359 0 12347900 -0.0065690421 -0.0065690421 -5.072133e-10 -3.1891654e-05 2.4961318e-05 6.9288149e-06 -0.0065690421 0 12348000 -0.0065690447 -0.0065690447 -1.5789285e-09 5.2286105e-06 -3.8683259e-06 -1.3650214e-06 -0.0065690447 0 12348100 -0.0065690472 -0.0065690472 3.5611615e-09 5.1769002e-06 -3.8527024e-06 -1.3135143e-06 -0.0065690472 0 12348200 -0.0065690497 -0.0065690497 8.1160879e-09 5.0345049e-06 -3.7441176e-06 -1.2660391e-06 -0.0065690497 0 12348300 -0.006569052 -0.006569052 1.2186491e-08 4.8962887e-06 -3.6388399e-06 -1.2208893e-06 -0.006569052 0 12348400 -0.0065690542 -0.0065690542 1.5810123e-08 4.7623728e-06 -3.5370244e-06 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-1.5467334e-08 5.8747619e-07 -4.4753658e-07 -1.8634162e-07 -0.0065691282 0 12357500 -0.0065691286 -0.0065691286 -1.5838499e-08 5.7613253e-07 -4.39316e-07 -1.8433203e-07 -0.0065691286 0 12357600 -0.006569129 -0.006569129 -1.6201331e-08 5.6504037e-07 -4.3127776e-07 -1.823666e-07 -0.006569129 0 12357700 -0.0065691294 -0.0065691294 -1.6556021e-08 5.5419296e-07 -4.2341696e-07 -1.8044407e-07 -0.0065691294 0 12357800 -0.0065691298 -0.0065691298 -1.6902727e-08 5.4358383e-07 -4.1572884e-07 -1.7856317e-07 -0.0065691298 0 12357819 -0.0065691299 -0.0065691299 -1.6967717e-08 5.4159449e-07 -4.1428724e-07 -1.782104e-07 -0.0065691299 0 Loop time of 44.1559 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656903588452 -0.00656912987012 -0.00656912987413 Force two-norm initial, final = 2.4839e-05 2.00462e-06 Force max component initial, final = 1.93234e-05 3.4438e-07 Final line search alpha, max atom move = 1 3.4438e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.937 | 39.937 | 39.937 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97803 | 0.97803 | 0.97803 | 0.0 | 2.21 Output | 0.0034826 | 0.0034826 | 0.0034826 | 0.0 | 0.01 Modify | 0.031183 | 0.031183 | 0.031183 | 0.0 | 0.07 Other | | 3.206 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12357819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12357819 -0.0065676684 -0.0065676684 0.0020129967 -0.0029155911 0.0029673477 0.0059872335 -0.0065676684 0 12357900 -0.0065676725 -0.0065676725 9.1508061e-08 -2.2931811e-05 1.7627307e-05 5.5790287e-06 -0.0065676725 0 12358000 -0.0065676744 -0.0065676744 9.1875707e-08 4.9354189e-06 -3.5141198e-06 -1.145672e-06 -0.0065676744 0 12358100 -0.0065676762 -0.0065676762 9.286757e-08 4.8712909e-06 -3.4874963e-06 -1.1051919e-06 -0.0065676762 0 12358200 -0.006567678 -0.006567678 9.3517323e-08 4.7404303e-06 -3.3920354e-06 -1.0678429e-06 -0.006567678 0 12358300 -0.0065676797 -0.0065676797 9.3913762e-08 4.6134375e-06 -3.2994646e-06 -1.0322316e-06 -0.0065676797 0 12358400 -0.0065676813 -0.0065676813 9.4080139e-08 4.4903779e-06 -3.2098873e-06 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-0.006567738 0 12367500 -0.0065677383 -0.0065677383 1.3765606e-09 6.1717129e-07 -4.480765e-07 -1.6496511e-07 -0.0065677383 0 12367600 -0.0065677386 -0.0065677386 9.427358e-10 6.0663218e-07 -4.4067555e-07 -1.6312843e-07 -0.0065677386 0 12367700 -0.0065677389 -0.0065677389 5.1847876e-10 5.9631883e-07 -4.3343316e-07 -1.6133023e-07 -0.0065677389 0 12367800 -0.0065677392 -0.0065677392 1.0356036e-10 5.8622529e-07 -4.2634513e-07 -1.5956948e-07 -0.0065677392 0 12367819 -0.0065677393 -0.0065677393 2.5768046e-11 5.8433189e-07 -4.250155e-07 -1.5923908e-07 -0.0065677393 0 Loop time of 44.0159 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656766843672 -0.00656773929765 -0.00656773930079 Force two-norm initial, final = 1.97707e-05 1.77054e-06 Force max component initial, final = 1.58012e-05 2.9187e-07 Final line search alpha, max atom move = 1 2.9187e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.462 | 39.462 | 39.462 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2473 | 1.2473 | 1.2473 | 0.0 | 2.83 Output | 0.023764 | 0.023764 | 0.023764 | 0.0 | 0.05 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.26 Other | | 3.17 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12367819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12367819 -0.0065667521 -0.0065667521 0.0013709911 -0.0018762237 0.001917254 0.0040719431 -0.0065667521 0 12367900 -0.0065667541 -0.0065667541 1.2615406e-07 -1.427279e-05 1.0855657e-05 3.7955952e-06 -0.0065667541 0 12368000 -0.0065667551 -0.0065667551 1.2643338e-07 3.7331652e-06 -2.5865468e-06 -7.6731821e-07 -0.0065667551 0 12368100 -0.0065667562 -0.0065667562 1.2457111e-07 3.6801733e-06 -2.5633665e-06 -7.4309354e-07 -0.0065667562 0 12368200 -0.0065667572 -0.0065667572 1.2259824e-07 3.5846196e-06 -2.4961021e-06 -7.207228e-07 -0.0065667572 0 12368300 -0.0065667581 -0.0065667581 1.2057524e-07 3.4918522e-06 -2.4308165e-06 -6.9931005e-07 -0.0065667581 0 12368400 -0.0065667591 -0.0065667591 1.1851083e-07 3.4019049e-06 -2.3675749e-06 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-0.0065667967 0 12377500 -0.006566797 -0.006566797 6.5484324e-09 5.2187365e-07 -3.6985013e-07 -1.3237823e-07 -0.006566797 0 12377600 -0.0065667972 -0.0065667972 6.1563802e-09 5.1369243e-07 -3.6422586e-07 -1.3099743e-07 -0.0065667972 0 12377700 -0.0065667975 -0.0065667975 5.7728623e-09 5.0567988e-07 -3.5871744e-07 -1.2964385e-07 -0.0065667975 0 12377800 -0.0065667977 -0.0065667977 5.3976559e-09 4.9783159e-07 -3.5332183e-07 -1.2831679e-07 -0.0065667977 0 12377819 -0.0065667977 -0.0065667977 5.3272924e-09 4.9635864e-07 -3.5230917e-07 -1.2806759e-07 -0.0065667977 0 Loop time of 43.9389 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656675207508 -0.00656679773566 -0.00656679773804 Force two-norm initial, final = 1.33104e-05 1.54147e-06 Force max component initial, final = 1.07478e-05 2.49867e-07 Final line search alpha, max atom move = 1 2.49867e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.351 | 39.351 | 39.351 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0584 | 1.0584 | 1.0584 | 0.0 | 2.41 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.067997 | 0.067997 | 0.067997 | 0.0 | 0.15 Other | | 3.438 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12377819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12377819 -0.006566127 -0.006566127 0.00096033612 -0.0003939689 0.00084924812 0.0024257291 -0.006566127 0 12377900 -0.0065661276 -0.0065661276 9.6631254e-08 -4.1662948e-06 2.1418739e-06 2.3143147e-06 -0.0065661276 0 12378000 -0.0065661281 -0.0065661281 9.0622269e-08 2.0764837e-06 -1.4203002e-06 -3.8431665e-07 -0.0065661281 0 12378100 -0.0065661285 -0.0065661285 8.8468691e-08 2.0404116e-06 -1.3996506e-06 -3.7535496e-07 -0.0065661285 0 12378200 -0.006566129 -0.006566129 8.6333332e-08 1.9914284e-06 -1.36605e-06 -3.6637847e-07 -0.006566129 0 12378300 -0.0065661294 -0.0065661294 8.4234687e-08 1.9438298e-06 -1.3333993e-06 -3.5772646e-07 -0.0065661294 0 12378400 -0.0065661298 -0.0065661298 8.2173256e-08 1.8976104e-06 -1.3017085e-06 -3.4938204e-07 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10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.277 | 39.277 | 39.277 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3335 | 1.3335 | 1.3335 | 0.0 | 3.03 Output | 0.0034266 | 0.0034266 | 0.0034266 | 0.0 | 0.01 Modify | 0.109 | 0.109 | 0.109 | 0.0 | 0.25 Other | | 3.23 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12387819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12387819 -0.0065663057 -0.0065663057 -0.00020607881 0.00016580197 -0.00020829929 -0.0005757391 -0.0065663057 0 12387900 -0.0065663058 -0.0065663058 -2.3434601e-08 1.8131433e-06 -1.1701125e-06 -7.1333465e-07 -0.0065663058 0 12388000 -0.006566306 -0.006566306 -2.2900496e-08 -3.2335185e-08 8.5845475e-09 -4.4950851e-08 -0.006566306 0 12388100 -0.0065663062 -0.0065663062 -2.247676e-08 -3.1776404e-08 9.6346812e-09 -4.5288558e-08 -0.0065663062 0 12388200 -0.0065663063 -0.0065663063 -2.2063022e-08 -2.7021682e-08 6.4769982e-09 -4.5644384e-08 -0.0065663063 0 12388300 -0.0065663065 -0.0065663065 -2.1664633e-08 -2.2447069e-08 3.434756e-09 -4.5981586e-08 -0.0065663065 0 12388400 -0.0065663067 -0.0065663067 -2.1281045e-08 -1.8058322e-08 5.1673557e-10 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-0.0065663196 -1.2245681e-08 5.4161176e-08 -4.6206598e-08 -4.4691621e-08 -0.0065663196 0 12397500 -0.0065663197 -0.0065663197 -1.2245614e-08 5.3743595e-08 -4.5911348e-08 -4.456909e-08 -0.0065663197 0 12397600 -0.0065663199 -0.0065663199 -1.2246037e-08 5.3321762e-08 -4.5613325e-08 -4.4446548e-08 -0.0065663199 0 12397700 -0.00656632 -0.00656632 -1.2246923e-08 5.289592e-08 -4.5312683e-08 -4.4324007e-08 -0.00656632 0 12397800 -0.0065663201 -0.0065663201 -1.2248254e-08 5.2466341e-08 -4.5009609e-08 -4.4201495e-08 -0.0065663201 0 12397819 -0.0065663201 -0.0065663201 -1.2248554e-08 5.2384308e-08 -4.4951754e-08 -4.4178215e-08 -0.0065663201 0 Loop time of 43.8286 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006566305677 -0.00656632014048 -0.00656632014175 Force two-norm initial, final = 2.11792e-06 1.13052e-06 Force max component initial, final = 1.51987e-06 1.90319e-07 Final line search alpha, max atom move = 1 1.90319e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.331 | 39.331 | 39.331 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0472 | 1.0472 | 1.0472 | 0.0 | 2.39 Output | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.05 Modify | 0.051653 | 0.051653 | 0.051653 | 0.0 | 0.12 Other | | 3.375 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12397819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12397819 -0.0065670165 -0.0065670165 -0.00096471823 0.0011730864 -0.0012383016 -0.0028289395 -0.0065670165 0 12397900 -0.0065670173 -0.0065670173 -1.80061e-07 9.6929312e-06 -7.0745074e-06 -3.1586068e-06 -0.0065670173 0 12398000 -0.0065670177 -0.0065670177 -1.7907969e-07 -1.9166301e-06 1.2673669e-06 1.1202411e-07 -0.0065670177 0 12398100 -0.006567018 -0.006567018 -1.7400205e-07 -1.8937665e-06 1.2620317e-06 1.0972862e-07 -0.006567018 0 12398200 -0.0065670183 -0.0065670183 -1.6907917e-07 -1.8434965e-06 1.2286584e-06 1.0760056e-07 -0.0065670183 0 12398300 -0.0065670187 -0.0065670187 -1.643431e-07 -1.7946336e-06 1.1961651e-06 1.0543918e-07 -0.0065670187 0 12398400 -0.006567019 -0.006567019 -1.5978559e-07 -1.7472147e-06 1.1646113e-06 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1.5947214e-07 -8.9190555e-09 -0.0065670335 0 12407500 -0.0065670336 -0.0065670336 -3.2912181e-08 -2.4633343e-07 1.5687772e-07 -9.2808326e-09 -0.0065670336 0 12407600 -0.0065670338 -0.0065670338 -3.2622159e-08 -2.425795e-07 1.5434644e-07 -9.6334192e-09 -0.0065670338 0 12407700 -0.0065670339 -0.0065670339 -3.2338951e-08 -2.3891638e-07 1.518766e-07 -9.9770743e-09 -0.0065670339 0 12407800 -0.006567034 -0.006567034 -3.2062361e-08 -2.3534162e-07 1.4946654e-07 -1.0312e-08 -0.006567034 0 12407819 -0.006567034 -0.006567034 -3.2010541e-08 -2.3467221e-07 1.4901526e-07 -1.0374671e-08 -0.006567034 0 Loop time of 43.838 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656701652572 -0.00656703402778 -0.00656703402899 Force two-norm initial, final = 8.93419e-06 1.09972e-06 Force max component initial, final = 7.46788e-06 1.70187e-07 Final line search alpha, max atom move = 1 1.70187e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.104 | 39.104 | 39.104 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99517 | 0.99517 | 0.99517 | 0.0 | 2.27 Output | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 0.01 Modify | 0.027025 | 0.027025 | 0.027025 | 0.0 | 0.06 Other | | 3.708 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12407819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12407819 -0.0065682181 -0.0065682181 -0.0016403579 0.0021507847 -0.0022318053 -0.0048400532 -0.0065682181 0 12407900 -0.0065682204 -0.0065682204 -3.4659291e-07 1.7734585e-05 -1.3177634e-05 -5.5967293e-06 -0.0065682204 0 12408000 -0.0065682214 -0.0065682214 -3.451651e-07 -3.3650969e-06 2.2523859e-06 7.7215768e-08 -0.0065682214 0 12408100 -0.0065682223 -0.0065682223 -3.3457492e-07 -3.3327959e-06 2.2489514e-06 8.0119687e-08 -0.0065682223 0 12408200 -0.0065682231 -0.0065682231 -3.2435416e-07 -3.2499499e-06 2.1940376e-06 8.2849754e-08 -0.0065682231 0 12408300 -0.006568224 -0.006568224 -3.1455466e-07 -3.1693045e-06 2.1404536e-06 8.5186944e-08 -0.006568224 0 12408400 -0.0065682248 -0.0065682248 -3.0515616e-07 -3.0909414e-06 2.088319e-06 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-0.0065682508 0 12416600 -0.006568251 -0.006568251 -6.1582579e-08 -5.8335751e-07 3.8965597e-07 8.9537972e-09 -0.006568251 0 12416700 -0.0065682511 -0.0065682511 -6.0881931e-08 -5.7457343e-07 3.8363033e-07 8.2973061e-09 -0.0065682511 0 12416800 -0.0065682513 -0.0065682513 -6.0197691e-08 -5.6599107e-07 3.7774308e-07 7.6549151e-09 -0.0065682513 0 12416900 -0.0065682515 -0.0065682515 -5.9529409e-08 -5.576051e-07 3.7199056e-07 7.0263121e-09 -0.0065682515 0 12417000 -0.0065682517 -0.0065682517 -5.8876593e-08 -5.4941023e-07 3.6636919e-07 6.4112677e-09 -0.0065682517 0 12417100 -0.0065682518 -0.0065682518 -5.8238829e-08 -5.4140145e-07 3.6087549e-07 5.8094721e-09 -0.0065682518 0 12417200 -0.006568252 -0.006568252 -5.7615672e-08 -5.3357378e-07 3.555061e-07 5.2206588e-09 -0.006568252 0 12417300 -0.0065682522 -0.0065682522 -5.7006707e-08 -5.2592244e-07 3.5025777e-07 4.6445559e-09 -0.0065682522 0 12417400 -0.0065682523 -0.0065682523 -5.6411533e-08 -5.1844279e-07 3.4512728e-07 4.0809113e-09 -0.0065682523 0 12417500 -0.0065682525 -0.0065682525 -5.5829763e-08 -5.1113031e-07 3.4011156e-07 3.5294586e-09 -0.0065682525 0 12417600 -0.0065682527 -0.0065682527 -5.5261016e-08 -5.0398059e-07 3.3520761e-07 2.9899342e-09 -0.0065682527 0 12417700 -0.0065682528 -0.0065682528 -5.4704937e-08 -4.9698939e-07 3.304125e-07 2.4620827e-09 -0.0065682528 0 12417800 -0.006568253 -0.006568253 -5.416116e-08 -4.9015255e-07 3.257234e-07 1.9456664e-09 -0.006568253 0 12417819 -0.006568253 -0.006568253 -5.4059209e-08 -4.8887067e-07 3.2484423e-07 1.8488125e-09 -0.006568253 0 Loop time of 43.8643 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656821811282 -0.00656825303785 -0.00656825303951 Force two-norm initial, final = 1.55042e-05 1.28723e-06 Force max component initial, final = 1.2776e-05 1.96088e-07 Final line search alpha, max atom move = 1 1.96088e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93437 | 0.93437 | 0.93437 | 0.0 | 2.13 Output | 0.019761 | 0.019761 | 0.019761 | 0.0 | 0.05 Modify | 0.080164 | 0.080164 | 0.080164 | 0.0 | 0.18 Other | | 3.147 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12417819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12417819 -0.0065698278 -0.0065698278 -0.0021719587 0.0030930153 -0.0031773554 -0.006431536 -0.0065698278 0 12417900 -0.0065698321 -0.0065698321 -4.8159644e-07 2.6038911e-05 -1.9682245e-05 -7.8014549e-06 -0.0065698321 0 12418000 -0.0065698339 -0.0065698339 -4.8047274e-07 -4.144695e-06 2.8239859e-06 -1.2070908e-07 -0.0065698339 0 12418100 -0.0065698356 -0.0065698356 -4.6504697e-07 -4.1199166e-06 2.8327609e-06 -1.0798523e-07 -0.0065698356 0 12418200 -0.0065698372 -0.0065698372 -4.5020244e-07 -4.0216017e-06 2.7671618e-06 -9.6167424e-08 -0.0065698372 0 12418300 -0.0065698388 -0.0065698388 -4.3600456e-07 -3.925779e-06 2.7030155e-06 -8.5250127e-08 -0.0065698388 0 12418400 -0.0065698403 -0.0065698403 -4.2242066e-07 -3.8325878e-06 2.6405088e-06 -7.5182957e-08 -0.0065698403 0 12418500 -0.0065698417 -0.0065698417 -4.0941963e-07 -3.7419535e-06 2.579603e-06 -6.5908369e-08 -0.0065698417 0 12418600 -0.0065698431 -0.0065698431 -3.9697212e-07 -3.6538029e-06 2.5202591e-06 -5.7372551e-08 -0.0065698431 0 12418700 -0.0065698444 -0.0065698444 -3.8505037e-07 -3.568065e-06 2.4624391e-06 -4.9525158e-08 -0.0065698444 0 12418800 -0.0065698457 -0.0065698457 -3.7362822e-07 -3.4846708e-06 2.4061053e-06 -4.2319134e-08 -0.0065698457 0 12418900 -0.0065698469 -0.0065698469 -3.6268094e-07 -3.4035533e-06 2.351221e-06 -3.5710511e-08 -0.0065698469 0 12419000 -0.0065698481 -0.0065698481 -3.5218513e-07 -3.3246475e-06 2.2977502e-06 -2.9658126e-08 -0.0065698481 0 12419100 -0.0065698493 -0.0065698493 -3.4211871e-07 -3.24789e-06 2.2456574e-06 -2.4123554e-08 -0.0065698493 0 12419200 -0.0065698504 -0.0065698504 -3.3246081e-07 -3.1732195e-06 2.1949079e-06 -1.9070862e-08 -0.0065698504 0 12419300 -0.0065698514 -0.0065698514 -3.2319169e-07 -3.1005764e-06 2.1454678e-06 -1.4466462e-08 -0.0065698514 0 12419400 -0.0065698524 -0.0065698524 -3.1429266e-07 -3.0299028e-06 2.0973038e-06 -1.0278971e-08 -0.0065698524 0 12419500 -0.0065698534 -0.0065698534 -3.0574606e-07 -2.9611425e-06 2.0503833e-06 -6.4790529e-09 -0.0065698534 0 12419600 -0.0065698544 -0.0065698544 -2.9753518e-07 -2.8942408e-06 2.0046746e-06 -3.0393136e-09 -0.0065698544 0 12419700 -0.0065698553 -0.0065698553 -2.8964418e-07 -2.8291448e-06 1.9601464e-06 6.5874912e-11 -0.0065698553 0 12419800 -0.0065698562 -0.0065698562 -2.8205811e-07 -2.7658029e-06 1.9167682e-06 2.8603668e-09 -0.0065698562 0 12419900 -0.0065698571 -0.0065698571 -2.7476277e-07 -2.7041651e-06 1.8745102e-06 5.3665745e-09 -0.0065698571 0 12420000 -0.0065698579 -0.0065698579 -2.6774472e-07 -2.6441829e-06 1.8333434e-06 7.6053051e-09 -0.0065698579 0 12420100 -0.0065698587 -0.0065698587 -2.6099124e-07 -2.5858091e-06 1.7932393e-06 9.59606e-09 -0.0065698587 0 12420200 -0.0065698595 -0.0065698595 -2.5449024e-07 -2.5289978e-06 1.7541701e-06 1.1357042e-08 -0.0065698595 0 12420300 -0.0065698603 -0.0065698603 -2.4823031e-07 -2.4737047e-06 1.7161086e-06 1.2905207e-08 -0.0065698603 0 12420400 -0.006569861 -0.006569861 -2.4220058e-07 -2.4198866e-06 1.6790284e-06 1.4256414e-08 -0.006569861 0 12420500 -0.0065698618 -0.0065698618 -2.3639078e-07 -2.3675014e-06 1.6429036e-06 1.5425463e-08 -0.0065698618 0 12420600 -0.0065698625 -0.0065698625 -2.3079113e-07 -2.3165086e-06 1.607709e-06 1.642615e-08 -0.0065698625 0 12420700 -0.0065698632 -0.0065698632 -2.2539238e-07 -2.2668684e-06 1.57342e-06 1.7271337e-08 -0.0065698632 0 12420800 -0.0065698638 -0.0065698638 -2.2018573e-07 -2.2185427e-06 1.5400124e-06 1.7973054e-08 -0.0065698638 0 12420900 -0.0065698645 -0.0065698645 -2.1516281e-07 -2.171494e-06 1.507463e-06 1.8542503e-08 -0.0065698645 0 12421000 -0.0065698651 -0.0065698651 -2.103157e-07 -2.1256861e-06 1.4757489e-06 1.8990109e-08 -0.0065698651 0 12421100 -0.0065698657 -0.0065698657 -2.0563687e-07 -2.081084e-06 1.4448477e-06 1.9325606e-08 -0.0065698657 0 12421200 -0.0065698663 -0.0065698663 -2.0111914e-07 -2.0376534e-06 1.4147379e-06 1.9558071e-08 -0.0065698663 0 12421300 -0.0065698669 -0.0065698669 -1.967557e-07 -1.9953612e-06 1.3853982e-06 1.9695962e-08 -0.0065698669 0 12421400 -0.0065698675 -0.0065698675 -1.9254008e-07 -1.9541753e-06 1.356808e-06 1.974713e-08 -0.0065698675 0 12421500 -0.0065698681 -0.0065698681 -1.8846612e-07 -1.9140644e-06 1.3289472e-06 1.971892e-08 -0.0065698681 0 12421600 -0.0065698686 -0.0065698686 -1.8452795e-07 -1.8749982e-06 1.3017962e-06 1.9618155e-08 -0.0065698686 0 12421700 -0.0065698692 -0.0065698692 -1.8071998e-07 -1.8369471e-06 1.275336e-06 1.9451171e-08 -0.0065698692 0 12421800 -0.0065698697 -0.0065698697 -1.7703691e-07 -1.7998827e-06 1.2495481e-06 1.9223882e-08 -0.0065698697 0 12421900 -0.0065698702 -0.0065698702 -1.7347367e-07 -1.7637771e-06 1.2244143e-06 1.894178e-08 -0.0065698702 0 12422000 -0.0065698707 -0.0065698707 -1.7002544e-07 -1.7286032e-06 1.1999169e-06 1.8609972e-08 -0.0065698707 0 12422100 -0.0065698712 -0.0065698712 -1.6668763e-07 -1.6943351e-06 1.176039e-06 1.8233206e-08 -0.0065698712 0 12422200 -0.0065698717 -0.0065698717 -1.6345586e-07 -1.6609472e-06 1.1527637e-06 1.7815883e-08 -0.0065698717 0 12422300 -0.0065698722 -0.0065698722 -1.6032595e-07 -1.6284148e-06 1.1300748e-06 1.7362101e-08 -0.0065698722 0 12422400 -0.0065698727 -0.0065698727 -1.5729391e-07 -1.5967139e-06 1.1079566e-06 1.6875646e-08 -0.0065698727 0 12422500 -0.0065698731 -0.0065698731 -1.5435595e-07 -1.5658214e-06 1.0863935e-06 1.6360055e-08 -0.0065698731 0 12422600 -0.0065698736 -0.0065698736 -1.5150843e-07 -1.5357145e-06 1.0653706e-06 1.5818579e-08 -0.0065698736 0 12422700 -0.006569874 -0.006569874 -1.4874791e-07 -1.5063714e-06 1.0448734e-06 1.525424e-08 -0.006569874 0 12422800 -0.0065698745 -0.0065698745 -1.4607107e-07 -1.4777707e-06 1.0248876e-06 1.466986e-08 -0.0065698745 0 12422900 -0.0065698749 -0.0065698749 -1.4347474e-07 -1.4498917e-06 1.0053994e-06 1.4068001e-08 -0.0065698749 0 12423000 -0.0065698753 -0.0065698753 -1.4095592e-07 -1.4227143e-06 9.8639549e-07 1.3451073e-08 -0.0065698753 0 12423100 -0.0065698757 -0.0065698757 -1.385117e-07 -1.3962191e-06 9.6786266e-07 1.2821319e-08 -0.0065698757 0 12423200 -0.0065698761 -0.0065698761 -1.3613936e-07 -1.370387e-06 9.4978825e-07 1.2180726e-08 -0.0065698761 0 12423300 -0.0065698765 -0.0065698765 -1.3383623e-07 -1.3451998e-06 9.3215989e-07 1.1531217e-08 -0.0065698765 0 12423400 -0.0065698769 -0.0065698769 -1.3159979e-07 -1.3206394e-06 9.1496554e-07 1.0874526e-08 -0.0065698769 0 12423500 -0.0065698773 -0.0065698773 -1.2942764e-07 -1.2966887e-06 8.981935e-07 1.0212238e-08 -0.0065698773 0 12423600 -0.0065698777 -0.0065698777 -1.2731747e-07 -1.2733306e-06 8.8183239e-07 9.545838e-09 -0.0065698777 0 12423700 -0.0065698781 -0.0065698781 -1.2526704e-07 -1.250549e-06 8.6587115e-07 8.8766743e-09 -0.0065698781 0 12423800 -0.0065698785 -0.0065698785 -1.2327426e-07 -1.2283278e-06 8.50299e-07 8.2059832e-09 -0.0065698785 0 12423900 -0.0065698789 -0.0065698789 -1.2133708e-07 -1.2066516e-06 8.3510548e-07 7.5349111e-09 -0.0065698789 0 12424000 -0.0065698792 -0.0065698792 -1.1945356e-07 -1.1855056e-06 8.2028041e-07 6.8644962e-09 -0.0065698792 0 12424100 -0.0065698796 -0.0065698796 -1.1762183e-07 -1.164875e-06 8.0581388e-07 6.1956852e-09 -0.0065698796 0 12424200 -0.0065698799 -0.0065698799 -1.1584011e-07 -1.1447459e-06 7.9169627e-07 5.5293338e-09 -0.0065698799 0 12424300 -0.0065698803 -0.0065698803 -1.1410669e-07 -1.1251045e-06 7.7791821e-07 4.866238e-09 -0.0065698803 0 12424400 -0.0065698807 -0.0065698807 -1.124199e-07 -1.1059374e-06 7.6447061e-07 4.2071148e-09 -0.0065698807 0 12424500 -0.006569881 -0.006569881 -1.1077818e-07 -1.0872318e-06 7.5134461e-07 3.5526092e-09 -0.006569881 0 12424600 -0.0065698813 -0.0065698813 -1.0918002e-07 -1.068975e-06 7.385316e-07 2.9033111e-09 -0.0065698813 0 12424700 -0.0065698817 -0.0065698817 -1.0762395e-07 -1.0511548e-06 7.2602323e-07 2.2597385e-09 -0.0065698817 0 12424800 -0.006569882 -0.006569882 -1.0610858e-07 -1.0337595e-06 7.1381135e-07 1.6223674e-09 -0.006569882 0 12424900 -0.0065698823 -0.0065698823 -1.0463255e-07 -1.0167774e-06 7.0188807e-07 9.9164619e-10 -0.0065698823 0 12425000 -0.0065698827 -0.0065698827 -1.0319459e-07 -1.0001974e-06 6.9024568e-07 3.6791402e-10 -0.0065698827 0 12425100 -0.006569883 -0.006569883 -1.0179346e-07 -9.8400861e-07 6.788767e-07 -2.4846524e-10 -0.006569883 0 12425200 -0.0065698833 -0.0065698833 -1.0042796e-07 -9.6820054e-07 6.6777388e-07 -8.5723288e-10 -0.0065698833 0 12425300 -0.0065698836 -0.0065698836 -9.9096942e-08 -9.5276289e-07 6.5693016e-07 -1.4580964e-09 -0.0065698836 0 12425400 -0.006569884 -0.006569884 -9.7799304e-08 -9.3768572e-07 6.4633865e-07 -2.0508414e-09 -0.006569884 0 12425500 -0.0065698843 -0.0065698843 -9.653399e-08 -9.2295936e-07 6.3599268e-07 -2.6352866e-09 -0.0065698843 0 12425600 -0.0065698846 -0.0065698846 -9.5299973e-08 -9.0857442e-07 6.2588576e-07 -3.2112628e-09 -0.0065698846 0 12425700 -0.0065698849 -0.0065698849 -9.4096277e-08 -8.9452177e-07 6.1601157e-07 -3.778632e-09 -0.0065698849 0 12425800 -0.0065698852 -0.0065698852 -9.2921945e-08 -8.8079254e-07 6.0636399e-07 -4.3372844e-09 -0.0065698852 0 12425900 -0.0065698855 -0.0065698855 -9.1776083e-08 -8.6737814e-07 5.9693703e-07 -4.8871374e-09 -0.0065698855 0 12426000 -0.0065698858 -0.0065698858 -9.0657802e-08 -8.5427018e-07 5.877249e-07 -5.4281326e-09 -0.0065698858 0 12426100 -0.0065698861 -0.0065698861 -8.9566245e-08 -8.4146054e-07 5.7872199e-07 -5.9601769e-09 -0.0065698861 0 12426200 -0.0065698864 -0.0065698864 -8.8500616e-08 -8.2894133e-07 5.6992278e-07 -6.483296e-09 -0.0065698864 0 12426300 -0.0065698867 -0.0065698867 -8.7460119e-08 -8.1670487e-07 5.6132195e-07 -6.9974436e-09 -0.0065698867 0 12426400 -0.006569887 -0.006569887 -8.6444002e-08 -8.0474371e-07 5.5291433e-07 -7.5026316e-09 -0.006569887 0 12426500 -0.0065698873 -0.0065698873 -8.5451531e-08 -7.9305061e-07 5.4469488e-07 -7.9988682e-09 -0.0065698873 0 12426600 -0.0065698876 -0.0065698876 -8.4482006e-08 -7.8161853e-07 5.366587e-07 -8.4861869e-09 -0.0065698876 0 12426700 -0.0065698878 -0.0065698878 -8.3534739e-08 -7.7044062e-07 5.2880102e-07 -8.964621e-09 -0.0065698878 0 12426800 -0.0065698881 -0.0065698881 -8.2609079e-08 -7.5951025e-07 5.2111724e-07 -9.4342201e-09 -0.0065698881 0 12426900 -0.0065698884 -0.0065698884 -8.1704401e-08 -7.4882097e-07 5.1360282e-07 -9.8950473e-09 -0.0065698884 0 12427000 -0.0065698887 -0.0065698887 -8.0820078e-08 -7.3836649e-07 5.0625341e-07 -1.0347158e-08 -0.0065698887 0 12427100 -0.006569889 -0.006569889 -7.9955529e-08 -7.2814072e-07 4.9906476e-07 -1.0790625e-08 -0.006569889 0 12427200 -0.0065698892 -0.0065698892 -7.9110184e-08 -7.1813772e-07 4.9203271e-07 -1.1225543e-08 -0.0065698892 0 12427300 -0.0065698895 -0.0065698895 -7.8283496e-08 -7.0835176e-07 4.8515325e-07 -1.1651986e-08 -0.0065698895 0 12427400 -0.0065698898 -0.0065698898 -7.7474927e-08 -6.9877721e-07 4.7842249e-07 -1.2070059e-08 -0.0065698898 0 12427500 -0.00656989 -0.00656989 -7.6683956e-08 -6.8940863e-07 4.718366e-07 -1.2479833e-08 -0.00656989 0 12427600 -0.0065698903 -0.0065698903 -7.5910102e-08 -6.8024077e-07 4.6539189e-07 -1.288143e-08 -0.0065698903 0 12427700 -0.0065698906 -0.0065698906 -7.5152871e-08 -6.7126844e-07 4.5908477e-07 -1.3274946e-08 -0.0065698906 0 12427800 -0.0065698908 -0.0065698908 -7.4411817e-08 -6.6248668e-07 4.5291174e-07 -1.3660508e-08 -0.0065698908 0 12427819 -0.0065698909 -0.0065698909 -7.427281e-08 -6.6083929e-07 4.5175374e-07 -1.3732872e-08 -0.0065698909 0 Loop time of 43.869 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656982779614 -0.0065698908815 -0.00656989088413 Force two-norm initial, final = 2.1076e-05 1.62138e-06 Force max component initial, final = 1.69752e-05 3.11152e-07 Final line search alpha, max atom move = 1 3.11152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.418 | 39.418 | 39.418 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1324 | 1.1324 | 1.1324 | 0.0 | 2.58 Output | 0.0034342 | 0.0034342 | 0.0034342 | 0.0 | 0.01 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.26 Other | | 3.202 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12427819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12427819 -0.0065717087 -0.0065717087 -0.0024887242 0.0039858161 -0.0040557877 -0.0073962008 -0.0065717087 0 12427900 -0.006571715 -0.006571715 -5.4368126e-07 3.4503144e-05 -2.6698008e-05 -9.4361796e-06 -0.006571715 0 12428000 -0.0065717175 -0.0065717175 -5.4447336e-07 -4.097072e-06 2.8622067e-06 -3.9855484e-07 -0.0065717175 0 12428100 -0.00657172 -0.00657172 -5.2650585e-07 -4.0981875e-06 2.894248e-06 -3.7557807e-07 -0.00657172 0 12428200 -0.0065717223 -0.0065717223 -5.0924792e-07 -4.0033967e-06 2.8300695e-06 -3.5441662e-07 -0.0065717223 0 12428300 -0.0065717246 -0.0065717246 -4.9277388e-07 -3.9108918e-06 2.7671656e-06 -3.3459537e-07 -0.0065717246 0 12428400 -0.0065717267 -0.0065717267 -4.770429e-07 -3.8208797e-06 2.7057922e-06 -3.1604122e-07 -0.0065717267 0 12428500 -0.0065717288 -0.0065717288 -4.6201621e-07 -3.7332907e-06 2.6459168e-06 -2.9867476e-07 -0.0065717288 0 12428600 -0.0065717308 -0.0065717308 -4.4765719e-07 -3.6480566e-06 2.5875065e-06 -2.8242147e-07 -0.0065717308 0 12428700 -0.0065717328 -0.0065717328 -4.3393134e-07 -3.5651109e-06 2.5305284e-06 -2.6721152e-07 -0.0065717328 0 12428800 -0.0065717346 -0.0065717346 -4.2080607e-07 -3.4843892e-06 2.4749504e-06 -2.5297942e-07 -0.0065717346 0 12428900 -0.0065717364 -0.0065717364 -4.0825065e-07 -3.4058288e-06 2.4207406e-06 -2.3966373e-07 -0.0065717364 0 12429000 -0.0065717381 -0.0065717381 -3.9623608e-07 -3.329369e-06 2.3678676e-06 -2.2720689e-07 -0.0065717381 0 12429100 -0.0065717398 -0.0065717398 -3.8473493e-07 -3.2549505e-06 2.3163006e-06 -2.155549e-07 -0.0065717398 0 12429200 -0.0065717414 -0.0065717414 -3.7372137e-07 -3.182516e-06 2.266009e-06 -2.0465713e-07 -0.0065717414 0 12429300 -0.006571743 -0.006571743 -3.6317095e-07 -3.1120097e-06 2.216963e-06 -1.944661e-07 -0.006571743 0 12429400 -0.0065717445 -0.0065717445 -3.530606e-07 -3.0433775e-06 2.169133e-06 -1.8493731e-07 -0.0065717445 0 12429500 -0.006571746 -0.006571746 -3.4336851e-07 -2.9765666e-06 2.1224901e-06 -1.76029e-07 -0.006571746 0 12429600 -0.0065717474 -0.0065717474 -3.3407406e-07 -2.9115259e-06 2.0770058e-06 -1.6770203e-07 -0.0065717474 0 12429700 -0.0065717488 -0.0065717488 -3.2515779e-07 -2.8482058e-06 2.0326522e-06 -1.5991971e-07 -0.0065717488 0 12429800 -0.0065717501 -0.0065717501 -3.1660126e-07 -2.786558e-06 1.9894018e-06 -1.526476e-07 -0.0065717501 0 12429900 -0.0065717514 -0.0065717514 -3.0838705e-07 -2.7265356e-06 1.9472279e-06 -1.4585344e-07 -0.0065717514 0 12430000 -0.0065717526 -0.0065717526 -3.004987e-07 -2.668093e-06 1.9061039e-06 -1.3950696e-07 -0.0065717526 0 12430100 -0.0065717538 -0.0065717538 -2.929206e-07 -2.611186e-06 1.8660041e-06 -1.3357982e-07 -0.0065717538 0 12430200 -0.006571755 -0.006571755 -2.85638e-07 -2.5557717e-06 1.8269031e-06 -1.2804538e-07 -0.006571755 0 12430300 -0.0065717562 -0.0065717562 -2.7863694e-07 -2.5018082e-06 1.7887761e-06 -1.2287869e-07 -0.0065717562 0 12430400 -0.0065717573 -0.0065717573 -2.7190419e-07 -2.449255e-06 1.7515988e-06 -1.1805637e-07 -0.0065717573 0 12430500 -0.0065717584 -0.0065717584 -2.6542723e-07 -2.3980727e-06 1.7153475e-06 -1.1355649e-07 -0.0065717584 0 12430600 -0.0065717594 -0.0065717594 -2.5919419e-07 -2.3482229e-06 1.6799989e-06 -1.0935848e-07 -0.0065717594 0 12430700 -0.0065717605 -0.0065717605 -2.5319384e-07 -2.2996686e-06 1.6455301e-06 -1.0544306e-07 -0.0065717605 0 12430800 -0.0065717615 -0.0065717615 -2.474155e-07 -2.2523735e-06 1.6119191e-06 -1.0179214e-07 -0.0065717615 0 12430900 -0.0065717624 -0.0065717624 -2.4184912e-07 -2.2063025e-06 1.5791439e-06 -9.8388791e-08 -0.0065717624 0 12431000 -0.0065717634 -0.0065717634 -2.3648508e-07 -2.1614216e-06 1.5471835e-06 -9.5217103e-08 -0.0065717634 0 12431100 -0.0065717643 -0.0065717643 -2.313143e-07 -2.1176976e-06 1.5160168e-06 -9.2262189e-08 -0.0065717643 0 12431200 -0.0065717652 -0.0065717652 -2.263282e-07 -2.0750983e-06 1.4856238e-06 -8.9510081e-08 -0.0065717652 0 12431300 -0.0065717661 -0.0065717661 -2.2151856e-07 -2.0335925e-06 1.4559845e-06 -8.6947669e-08 -0.0065717661 0 12431400 -0.006571767 -0.006571767 -2.1687765e-07 -1.9931497e-06 1.4270795e-06 -8.4562713e-08 -0.006571767 0 12431500 -0.0065717679 -0.0065717679 -2.1239807e-07 -1.9537406e-06 1.39889e-06 -8.2343671e-08 -0.0065717679 0 12431600 -0.0065717687 -0.0065717687 -2.0807284e-07 -1.9153363e-06 1.3713976e-06 -8.0279792e-08 -0.0065717687 0 12431700 -0.0065717695 -0.0065717695 -2.0389532e-07 -1.8779091e-06 1.3445841e-06 -7.8360948e-08 -0.0065717695 0 12431800 -0.0065717703 -0.0065717703 -1.9985918e-07 -1.8414319e-06 1.3184321e-06 -7.657768e-08 -0.0065717703 0 12431900 -0.0065717711 -0.0065717711 -1.9595841e-07 -1.8058785e-06 1.2929243e-06 -7.492108e-08 -0.0065717711 0 12432000 -0.0065717719 -0.0065717719 -1.9218731e-07 -1.7712232e-06 1.2680441e-06 -7.3382844e-08 -0.0065717719 0 12432100 -0.0065717726 -0.0065717726 -1.8854044e-07 -1.7374414e-06 1.2437752e-06 -7.1955175e-08 -0.0065717726 0 12432200 -0.0065717734 -0.0065717734 -1.8501265e-07 -1.7045088e-06 1.2201016e-06 -7.0630768e-08 -0.0065717734 0 12432300 -0.0065717741 -0.0065717741 -1.8159901e-07 -1.6724021e-06 1.1970079e-06 -6.9402785e-08 -0.0065717741 0 12432400 -0.0065717748 -0.0065717748 -1.7829485e-07 -1.6410986e-06 1.1744788e-06 -6.8264785e-08 -0.0065717748 0 12432500 -0.0065717755 -0.0065717755 -1.7509571e-07 -1.6105761e-06 1.1524997e-06 -6.7210788e-08 -0.0065717755 0 12432600 -0.0065717762 -0.0065717762 -1.7199735e-07 -1.5808132e-06 1.1310562e-06 -6.6235135e-08 -0.0065717762 0 12432700 -0.0065717769 -0.0065717769 -1.6899573e-07 -1.551789e-06 1.1101344e-06 -6.5332569e-08 -0.0065717769 0 12432800 -0.0065717776 -0.0065717776 -1.6608701e-07 -1.5234833e-06 1.0897204e-06 -6.4498159e-08 -0.0065717776 0 12432900 -0.0065717782 -0.0065717782 -1.6326749e-07 -1.4958764e-06 1.0698012e-06 -6.3727259e-08 -0.0065717782 0 12433000 -0.0065717789 -0.0065717789 -1.605337e-07 -1.4689492e-06 1.0503636e-06 -6.3015557e-08 -0.0065717789 0 12433100 -0.0065717795 -0.0065717795 -1.5788229e-07 -1.4426831e-06 1.0313952e-06 -6.235898e-08 -0.0065717795 0 12433200 -0.0065717801 -0.0065717801 -1.5531007e-07 -1.41706e-06 1.0128836e-06 -6.1753741e-08 -0.0065717801 0 12433300 -0.0065717808 -0.0065717808 -1.5281401e-07 -1.3920625e-06 9.9481675e-07 -6.1196272e-08 -0.0065717808 0 12433400 -0.0065717814 -0.0065717814 -1.5039122e-07 -1.3676735e-06 9.771831e-07 -6.0683271e-08 -0.0065717814 0 12433500 -0.006571782 -0.006571782 -1.4803891e-07 -1.3438764e-06 9.5997129e-07 -6.0211608e-08 -0.006571782 0 12433600 -0.0065717826 -0.0065717826 -1.4575443e-07 -1.3206552e-06 9.4317025e-07 -5.977836e-08 -0.0065717826 0 12433700 -0.0065717831 -0.0065717831 -1.4353529e-07 -1.2979942e-06 9.267692e-07 -5.9380829e-08 -0.0065717831 0 12433800 -0.0065717837 -0.0065717837 -1.4137902e-07 -1.2758783e-06 9.1075768e-07 -5.9016431e-08 -0.0065717837 0 12433900 -0.0065717843 -0.0065717843 -1.3928336e-07 -1.2542928e-06 8.9512546e-07 -5.8682803e-08 -0.0065717843 0 12434000 -0.0065717848 -0.0065717848 -1.3724608e-07 -1.2332232e-06 8.7986264e-07 -5.8377705e-08 -0.0065717848 0 12434100 -0.0065717854 -0.0065717854 -1.3526507e-07 -1.2126557e-06 8.6495952e-07 -5.809905e-08 -0.0065717854 0 12434200 -0.006571786 -0.006571786 -1.3333831e-07 -1.1925767e-06 8.5040671e-07 -5.7844902e-08 -0.006571786 0 12434300 -0.0065717865 -0.0065717865 -1.3146387e-07 -1.1729732e-06 8.3619502e-07 -5.7613426e-08 -0.0065717865 0 12434400 -0.006571787 -0.006571787 -1.296399e-07 -1.1538323e-06 8.2231555e-07 -5.7402909e-08 -0.006571787 0 12434500 -0.0065717876 -0.0065717876 -1.2786461e-07 -1.1351417e-06 8.0875963e-07 -5.7211778e-08 -0.0065717876 0 12434600 -0.0065717881 -0.0065717881 -1.2613632e-07 -1.1168892e-06 7.9551879e-07 -5.7038549e-08 -0.0065717881 0 12434700 -0.0065717886 -0.0065717886 -1.244534e-07 -1.0990632e-06 7.8258482e-07 -5.6881825e-08 -0.0065717886 0 12434800 -0.0065717891 -0.0065717891 -1.2281428e-07 -1.0816523e-06 7.6994973e-07 -5.6740302e-08 -0.0065717891 0 12434900 -0.0065717896 -0.0065717896 -1.2121748e-07 -1.0646454e-06 7.5760571e-07 -5.661278e-08 -0.0065717896 0 12435000 -0.0065717901 -0.0065717901 -1.1966156e-07 -1.0480317e-06 7.455452e-07 -5.6498145e-08 -0.0065717901 0 12435100 -0.0065717906 -0.0065717906 -1.1814514e-07 -1.0318009e-06 7.3376082e-07 -5.6395315e-08 -0.0065717906 0 12435200 -0.0065717911 -0.0065717911 -1.166669e-07 -1.0159428e-06 7.2224541e-07 -5.6303326e-08 -0.0065717911 0 12435300 -0.0065717916 -0.0065717916 -1.152256e-07 -1.0004475e-06 7.1099196e-07 -5.6221284e-08 -0.0065717916 0 12435400 -0.0065717921 -0.0065717921 -1.1381998e-07 -9.8530536e-07 6.9999371e-07 -5.6148295e-08 -0.0065717921 0 12435500 -0.0065717926 -0.0065717926 -1.1244891e-07 -9.7050717e-07 6.8924405e-07 -5.6083602e-08 -0.0065717926 0 12435600 -0.006571793 -0.006571793 -1.1111125e-07 -9.5604384e-07 6.7873653e-07 -5.602643e-08 -0.006571793 0 12435700 -0.0065717935 -0.0065717935 -1.0980592e-07 -9.4190655e-07 6.6846491e-07 -5.597612e-08 -0.0065717935 0 12435800 -0.006571794 -0.006571794 -1.0853189e-07 -9.2808676e-07 6.584231e-07 -5.5932012e-08 -0.006571794 0 12435900 -0.0065717944 -0.0065717944 -1.0728817e-07 -9.1457617e-07 6.4860518e-07 -5.5893522e-08 -0.0065717944 0 12436000 -0.0065717949 -0.0065717949 -1.060738e-07 -9.0136668e-07 6.3900538e-07 -5.5860115e-08 -0.0065717949 0 12436100 -0.0065717953 -0.0065717953 -1.0488786e-07 -8.8845044e-07 6.296181e-07 -5.5831249e-08 -0.0065717953 0 12436200 -0.0065717958 -0.0065717958 -1.0372947e-07 -8.7581982e-07 6.2043788e-07 -5.5806455e-08 -0.0065717958 0 12436300 -0.0065717962 -0.0065717962 -1.0259775e-07 -8.6346742e-07 6.1145945e-07 -5.5785287e-08 -0.0065717962 0 12436400 -0.0065717967 -0.0065717967 -1.0149191e-07 -8.5138599e-07 6.0267759e-07 -5.5767349e-08 -0.0065717967 0 12436500 -0.0065717971 -0.0065717971 -1.0041116e-07 -8.3956855e-07 5.9408732e-07 -5.5752259e-08 -0.0065717971 0 12436600 -0.0065717975 -0.0065717975 -9.9354718e-08 -8.2800827e-07 5.8568375e-07 -5.5739635e-08 -0.0065717975 0 12436700 -0.006571798 -0.006571798 -9.8321867e-08 -8.1669852e-07 5.7746211e-07 -5.5729191e-08 -0.006571798 0 12436800 -0.0065717984 -0.0065717984 -9.7311895e-08 -8.0563287e-07 5.6941779e-07 -5.5720609e-08 -0.0065717984 0 12436900 -0.0065717988 -0.0065717988 -9.6324129e-08 -7.9480507e-07 5.6154629e-07 -5.5713612e-08 -0.0065717988 0 12437000 -0.0065717992 -0.0065717992 -9.5357906e-08 -7.84209e-07 5.5384322e-07 -5.5707945e-08 -0.0065717992 0 12437100 -0.0065717996 -0.0065717996 -9.4412588e-08 -7.7383875e-07 5.4630435e-07 -5.5703364e-08 -0.0065717996 0 12437200 -0.0065718001 -0.0065718001 -9.348758e-08 -7.6368859e-07 5.389255e-07 -5.5699652e-08 -0.0065718001 0 12437300 -0.0065718005 -0.0065718005 -9.2582288e-08 -7.5375291e-07 5.3170267e-07 -5.5696622e-08 -0.0065718005 0 12437400 -0.0065718009 -0.0065718009 -9.1696138e-08 -7.4402625e-07 5.2463191e-07 -5.5694075e-08 -0.0065718009 0 12437500 -0.0065718013 -0.0065718013 -9.0828598e-08 -7.3450337e-07 5.1770944e-07 -5.5691867e-08 -0.0065718013 0 12437600 -0.0065718017 -0.0065718017 -8.9979119e-08 -7.2517905e-07 5.1093151e-07 -5.5689811e-08 -0.0065718017 0 12437700 -0.0065718021 -0.0065718021 -8.9147208e-08 -7.1604836e-07 5.0429453e-07 -5.5687793e-08 -0.0065718021 0 12437800 -0.0065718025 -0.0065718025 -8.8332359e-08 -7.0710639e-07 4.9779498e-07 -5.5685663e-08 -0.0065718025 0 12437819 -0.0065718026 -0.0065718026 -8.8179428e-08 -7.0542836e-07 4.9657532e-07 -5.568524e-08 -0.0065718026 0 Loop time of 43.9063 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657170869665 -0.00657180255235 -0.0065718025563 Force two-norm initial, final = 2.51676e-05 1.98839e-06 Force max component initial, final = 1.95185e-05 4.10793e-07 Final line search alpha, max atom move = 1 4.10793e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1133 | 1.1133 | 1.1133 | 0.0 | 2.54 Output | 0.0035508 | 0.0035508 | 0.0035508 | 0.0 | 0.01 Modify | 0.051732 | 0.051732 | 0.051732 | 0.0 | 0.12 Other | | 3.332 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12437819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12437819 -0.0065736512 -0.0065736512 -0.0025065977 0.0047991695 -0.0048337795 -0.007485183 -0.0065736512 0 12437900 -0.0065736587 -0.0065736587 -5.0343639e-07 4.2651411e-05 -3.4127339e-05 -1.0034381e-05 -0.0065736587 0 12438000 -0.0065736616 -0.0065736616 -5.083939e-07 -3.2138325e-06 2.3120738e-06 -6.2342301e-07 -0.0065736616 0 12438100 -0.0065736644 -0.0065736644 -4.9150032e-07 -3.2568076e-06 2.3771854e-06 -5.9487869e-07 -0.0065736644 0 12438200 -0.0065736671 -0.0065736671 -4.7528872e-07 -3.1832442e-06 2.3263434e-06 -5.6896537e-07 -0.0065736671 0 12438300 -0.0065736697 -0.0065736697 -4.5983967e-07 -3.1113347e-06 2.2763521e-06 -5.4453644e-07 -0.0065736697 0 12438400 -0.0065736722 -0.0065736722 -4.4511255e-07 -3.0413566e-06 2.2275313e-06 -5.2151235e-07 -0.0065736722 0 12438500 -0.0065736746 -0.0065736746 -4.3106876e-07 -2.9732557e-06 2.1798585e-06 -4.9980912e-07 -0.0065736746 0 12438600 -0.0065736769 -0.0065736769 -4.1767189e-07 -2.9069785e-06 2.1333107e-06 -4.7934781e-07 -0.0065736769 0 12438700 -0.0065736791 -0.0065736791 -4.0488764e-07 -2.8424731e-06 2.0878645e-06 -4.6005427e-07 -0.0065736791 0 12438800 -0.0065736813 -0.0065736813 -3.9268366e-07 -2.7796892e-06 2.0434971e-06 -4.4185888e-07 -0.0065736813 0 12438900 -0.0065736834 -0.0065736834 -3.8102945e-07 -2.7185777e-06 2.0001856e-06 -4.2469621e-07 -0.0065736834 0 12439000 -0.0065736854 -0.0065736854 -3.6989623e-07 -2.6590913e-06 1.9579075e-06 -4.0850482e-07 -0.0065736854 0 12439100 -0.0065736874 -0.0065736874 -3.5925687e-07 -2.601184e-06 1.9166404e-06 -3.93227e-07 -0.0065736874 0 12439200 -0.0065736893 -0.0065736893 -3.4908575e-07 -2.5448109e-06 1.8763622e-06 -3.788085e-07 -0.0065736893 0 12439300 -0.0065736911 -0.0065736911 -3.3935871e-07 -2.4899288e-06 1.8370511e-06 -3.6519838e-07 -0.0065736911 0 12439400 -0.0065736929 -0.0065736929 -3.3005294e-07 -2.4364955e-06 1.7986854e-06 -3.5234876e-07 -0.0065736929 0 12439500 -0.0065736947 -0.0065736947 -3.2114692e-07 -2.3844701e-06 1.761244e-06 -3.4021467e-07 -0.0065736947 0 12439600 -0.0065736964 -0.0065736964 -3.1262031e-07 -2.3338129e-06 1.7247058e-06 -3.2875382e-07 -0.0065736964 0 12439700 -0.006573698 -0.006573698 -3.0445392e-07 -2.2844855e-06 1.6890502e-06 -3.179265e-07 -0.006573698 0 12439800 -0.0065736996 -0.0065736996 -2.9662963e-07 -2.2364503e-06 1.6542568e-06 -3.0769539e-07 -0.0065736996 0 12439900 -0.0065737011 -0.0065737011 -2.8913028e-07 -2.1896711e-06 1.6203056e-06 -2.9802537e-07 -0.0065737011 0 12440000 -0.0065737026 -0.0065737026 -2.819397e-07 -2.1441126e-06 1.587177e-06 -2.8888349e-07 -0.0065737026 0 12440100 -0.0065737041 -0.0065737041 -2.7504261e-07 -2.0997406e-06 1.5548515e-06 -2.8023876e-07 -0.0065737041 0 12440200 -0.0065737055 -0.0065737055 -2.6842454e-07 -2.0565217e-06 1.5233102e-06 -2.7206204e-07 -0.0065737055 0 12440300 -0.0065737069 -0.0065737069 -2.6207182e-07 -2.0144239e-06 1.4925343e-06 -2.6432593e-07 -0.0065737069 0 12440400 -0.0065737083 -0.0065737083 -2.5597153e-07 -1.9734155e-06 1.4625057e-06 -2.5700471e-07 -0.0065737083 0 12440500 -0.0065737096 -0.0065737096 -2.5011143e-07 -1.9334664e-06 1.4332062e-06 -2.5007413e-07 -0.0065737096 0 12440600 -0.0065737109 -0.0065737109 -2.4447996e-07 -1.8945467e-06 1.4046183e-06 -2.4351147e-07 -0.0065737109 0 12440700 -0.0065737122 -0.0065737122 -2.3906619e-07 -1.856628e-06 1.3767247e-06 -2.372953e-07 -0.0065737122 0 12440800 -0.0065737134 -0.0065737134 -2.3385974e-07 -1.8196822e-06 1.3495086e-06 -2.3140554e-07 -0.0065737134 0 12440900 -0.0065737146 -0.0065737146 -2.2885081e-07 -1.7836824e-06 1.3229531e-06 -2.2582322e-07 -0.0065737146 0 12441000 -0.0065737158 -0.0065737158 -2.2403012e-07 -1.7486021e-06 1.2970423e-06 -2.2053055e-07 -0.0065737158 0 12441100 -0.0065737169 -0.0065737169 -2.1938887e-07 -1.7144159e-06 1.2717601e-06 -2.1551082e-07 -0.0065737169 0 12441200 -0.0065737181 -0.0065737181 -2.1491875e-07 -1.681099e-06 1.247091e-06 -2.1074828e-07 -0.0065737181 0 12441300 -0.0065737192 -0.0065737192 -2.1061185e-07 -1.6486272e-06 1.2230198e-06 -2.0622813e-07 -0.0065737192 0 12441400 -0.0065737203 -0.0065737203 -2.0646069e-07 -1.6169772e-06 1.1995316e-06 -2.0193642e-07 -0.0065737203 0 12441500 -0.0065737213 -0.0065737213 -2.0245818e-07 -1.5861263e-06 1.1766118e-06 -1.9786007e-07 -0.0065737213 0 12441600 -0.0065737224 -0.0065737224 -1.9859761e-07 -1.5560523e-06 1.1542462e-06 -1.9398675e-07 -0.0065737224 0 12441700 -0.0065737234 -0.0065737234 -1.9487259e-07 -1.5267339e-06 1.1324209e-06 -1.9030484e-07 -0.0065737234 0 12441800 -0.0065737244 -0.0065737244 -1.9127707e-07 -1.4981501e-06 1.1111223e-06 -1.8680345e-07 -0.0065737244 0 12441900 -0.0065737254 -0.0065737254 -1.8780532e-07 -1.4702808e-06 1.0903372e-06 -1.8347231e-07 -0.0065737254 0 12442000 -0.0065737263 -0.0065737263 -1.8445188e-07 -1.4431063e-06 1.0700525e-06 -1.8030177e-07 -0.0065737263 0 12442100 -0.0065737273 -0.0065737273 -1.8121159e-07 -1.4166076e-06 1.0502555e-06 -1.772827e-07 -0.0065737273 0 12442200 -0.0065737282 -0.0065737282 -1.7807953e-07 -1.390766e-06 1.030934e-06 -1.7440657e-07 -0.0065737282 0 12442300 -0.0065737292 -0.0065737292 -1.7505105e-07 -1.3655636e-06 1.0120758e-06 -1.7166532e-07 -0.0065737292 0 12442400 -0.0065737301 -0.0065737301 -1.721217e-07 -1.3409829e-06 9.9366914e-07 -1.6905138e-07 -0.0065737301 0 12442500 -0.006573731 -0.006573731 -1.6928729e-07 -1.3170068e-06 9.7570254e-07 -1.6655759e-07 -0.006573731 0 12442600 -0.0065737318 -0.0065737318 -1.6654379e-07 -1.2936189e-06 9.5816479e-07 -1.6417724e-07 -0.0065737318 0 12442700 -0.0065737327 -0.0065737327 -1.6388741e-07 -1.2708031e-06 9.4104489e-07 -1.6190402e-07 -0.0065737327 0 12442800 -0.0065737336 -0.0065737336 -1.6131453e-07 -1.2485439e-06 9.243322e-07 -1.5973194e-07 -0.0065737336 0 12442900 -0.0065737344 -0.0065737344 -1.588217e-07 -1.226826e-06 9.0801629e-07 -1.5765542e-07 -0.0065737344 0 12443000 -0.0065737352 -0.0065737352 -1.5640565e-07 -1.2056348e-06 8.92087e-07 -1.5566916e-07 -0.0065737352 0 12443100 -0.006573736 -0.006573736 -1.5406325e-07 -1.184956e-06 8.7653442e-07 -1.5376819e-07 -0.006573736 0 12443200 -0.0065737368 -0.0065737368 -1.5179152e-07 -1.1647756e-06 8.613489e-07 -1.5194782e-07 -0.0065737368 0 12443300 -0.0065737376 -0.0065737376 -1.4958767e-07 -1.1450803e-06 8.4652101e-07 -1.5020367e-07 -0.0065737376 0 12443400 -0.0065737384 -0.0065737384 -1.4744896e-07 -1.1258569e-06 8.3204159e-07 -1.4853154e-07 -0.0065737384 0 12443500 -0.0065737392 -0.0065737392 -1.4537285e-07 -1.1070927e-06 8.1790168e-07 -1.4692753e-07 -0.0065737392 0 12443600 -0.00657374 -0.00657374 -1.4335688e-07 -1.0887753e-06 8.0409255e-07 -1.4538794e-07 -0.00657374 0 12443700 -0.0065737407 -0.0065737407 -1.4139872e-07 -1.0708926e-06 7.9060572e-07 -1.4390932e-07 -0.0065737407 0 12443800 -0.0065737415 -0.0065737415 -1.3949615e-07 -1.053433e-06 7.774329e-07 -1.4248835e-07 -0.0065737415 0 12443900 -0.0065737422 -0.0065737422 -1.3764703e-07 -1.0363851e-06 7.6456603e-07 -1.4112199e-07 -0.0065737422 0 12444000 -0.0065737429 -0.0065737429 -1.3584935e-07 -1.019738e-06 7.5199724e-07 -1.3980729e-07 -0.0065737429 0 12444100 -0.0065737437 -0.0065737437 -1.3410115e-07 -1.0034808e-06 7.3971888e-07 -1.3854153e-07 -0.0065737437 0 12444200 -0.0065737444 -0.0065737444 -1.3240061e-07 -9.8760322e-07 7.2772349e-07 -1.3732211e-07 -0.0065737444 0 12444300 -0.0065737451 -0.0065737451 -1.3074597e-07 -9.7209508e-07 7.1600379e-07 -1.361466e-07 -0.0065737451 0 12444400 -0.0065737458 -0.0065737458 -1.2913551e-07 -9.5694654e-07 7.0455271e-07 -1.350127e-07 -0.0065737458 0 12444500 -0.0065737465 -0.0065737465 -1.2756765e-07 -9.4214808e-07 6.9336337e-07 -1.3391823e-07 -0.0065737465 0 12444600 -0.0065737471 -0.0065737471 -1.2604084e-07 -9.2769038e-07 6.8242904e-07 -1.3286117e-07 -0.0065737471 0 12444700 -0.0065737478 -0.0065737478 -1.245536e-07 -9.1356441e-07 6.7174318e-07 -1.3183956e-07 -0.0065737478 0 12444800 -0.0065737485 -0.0065737485 -1.2310453e-07 -8.9976142e-07 6.6129944e-07 -1.3085161e-07 -0.0065737485 0 12444900 -0.0065737491 -0.0065737491 -1.2169229e-07 -8.8627287e-07 6.5109161e-07 -1.298956e-07 -0.0065737491 0 12445000 -0.0065737498 -0.0065737498 -1.2031557e-07 -8.7309048e-07 6.4111365e-07 -1.2896988e-07 -0.0065737498 0 12445100 -0.0065737504 -0.0065737504 -1.1897316e-07 -8.6020619e-07 6.3135968e-07 -1.2807297e-07 -0.0065737504 0 12445200 -0.0065737511 -0.0065737511 -1.1766385e-07 -8.4761217e-07 6.2182399e-07 -1.2720339e-07 -0.0065737511 0 12445300 -0.0065737517 -0.0065737517 -1.1638653e-07 -8.3530081e-07 6.12501e-07 -1.2635978e-07 -0.0065737517 0 12445400 -0.0065737524 -0.0065737524 -1.1514012e-07 -8.2326473e-07 6.0338527e-07 -1.2554089e-07 -0.0065737524 0 12445500 -0.006573753 -0.006573753 -1.1392355e-07 -8.1149672e-07 5.9447154e-07 -1.2474547e-07 -0.006573753 0 12445600 -0.0065737536 -0.0065737536 -1.1273585e-07 -7.9998981e-07 5.8575467e-07 -1.239724e-07 -0.0065737536 0 12445700 -0.0065737542 -0.0065737542 -1.1157605e-07 -7.8873721e-07 5.7722964e-07 -1.2322058e-07 -0.0065737542 0 12445800 -0.0065737548 -0.0065737548 -1.1044323e-07 -7.777323e-07 5.6889159e-07 -1.2248899e-07 -0.0065737548 0 12445900 -0.0065737554 -0.0065737554 -1.0933653e-07 -7.6696868e-07 5.6073576e-07 -1.2177668e-07 -0.0065737554 0 12446000 -0.006573756 -0.006573756 -1.082551e-07 -7.564401e-07 5.5275755e-07 -1.2108274e-07 -0.006573756 0 12446100 -0.0065737566 -0.0065737566 -1.0719811e-07 -7.4614049e-07 5.4495246e-07 -1.2040629e-07 -0.0065737566 0 12446200 -0.0065737572 -0.0065737572 -1.0616479e-07 -7.3606397e-07 5.3731611e-07 -1.1974653e-07 -0.0065737572 0 12446300 -0.0065737578 -0.0065737578 -1.0515441e-07 -7.2620479e-07 5.2984424e-07 -1.1910269e-07 -0.0065737578 0 12446400 -0.0065737584 -0.0065737584 -1.0416623e-07 -7.1655737e-07 5.2253271e-07 -1.1847403e-07 -0.0065737584 0 12446500 -0.0065737589 -0.0065737589 -1.0319957e-07 -7.0711632e-07 5.1537749e-07 -1.1785988e-07 -0.0065737589 0 12446600 -0.0065737595 -0.0065737595 -1.0225375e-07 -6.9787633e-07 5.0837465e-07 -1.1725957e-07 -0.0065737595 0 12446700 -0.0065737601 -0.0065737601 -1.0132815e-07 -6.888323e-07 5.0152036e-07 -1.1667251e-07 -0.0065737601 0 12446800 -0.0065737606 -0.0065737606 -1.0042216e-07 -6.7997926e-07 4.9481091e-07 -1.1609811e-07 -0.0065737606 0 12446900 -0.0065737612 -0.0065737612 -9.9535161e-08 -6.7131234e-07 4.8824266e-07 -1.155358e-07 -0.0065737612 0 12447000 -0.0065737618 -0.0065737618 -9.8666608e-08 -6.6282684e-07 4.8181211e-07 -1.1498509e-07 -0.0065737618 0 12447100 -0.0065737623 -0.0065737623 -9.7815949e-08 -6.5451818e-07 4.7551582e-07 -1.1444548e-07 -0.0065737623 0 12447200 -0.0065737629 -0.0065737629 -9.6982652e-08 -6.4638191e-07 4.6935043e-07 -1.1391648e-07 -0.0065737629 0 12447300 -0.0065737634 -0.0065737634 -9.6166208e-08 -6.3841367e-07 4.6331271e-07 -1.1339767e-07 -0.0065737634 0 12447400 -0.0065737639 -0.0065737639 -9.5366136e-08 -6.3060928e-07 4.573995e-07 -1.1288863e-07 -0.0065737639 0 12447500 -0.0065737645 -0.0065737645 -9.4581957e-08 -6.2296463e-07 4.5160771e-07 -1.1238895e-07 -0.0065737645 0 12447600 -0.006573765 -0.006573765 -9.3813218e-08 -6.1547572e-07 4.4593434e-07 -1.1189827e-07 -0.006573765 0 12447700 -0.0065737655 -0.0065737655 -9.3059485e-08 -6.0813869e-07 4.4037647e-07 -1.1141624e-07 -0.0065737655 0 12447800 -0.0065737661 -0.0065737661 -9.2320321e-08 -6.0094976e-07 4.3493128e-07 -1.1094248e-07 -0.0065737661 0 12447819 -0.0065737662 -0.0065737662 -9.2181496e-08 -5.996003e-07 4.3390919e-07 -1.1085338e-07 -0.0065737662 0 Loop time of 43.8438 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657365118737 -0.00657376616051 -0.00657376616575 Force two-norm initial, final = 2.72755e-05 2.28744e-06 Force max component initial, final = 1.97501e-05 4.78253e-07 Final line search alpha, max atom move = 1 4.78253e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.71 | 39.71 | 39.71 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84819 | 0.84819 | 0.84819 | 0.0 | 1.93 Output | 0.0034156 | 0.0034156 | 0.0034156 | 0.0 | 0.01 Modify | 0.031202 | 0.031202 | 0.031202 | 0.0 | 0.07 Other | | 3.251 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12447819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12447819 -0.0065751854 -0.0065751854 -0.001877507 0.0060919696 -0.0054181268 -0.0063063636 -0.0065751854 0 12447834 -0.0065751905 -0.0065751905 -0.00024938611 0.0030376065 -0.0020189479 -0.001766817 -0.0065751905 0 Loop time of 0.073797 on 1 procs for 15 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657518535779 -0.00657519047897 -0.00657519047897 Force two-norm initial, final = 2.76685e-05 1.1841e-05 Force max component initial, final = 1.6637e-05 8.01147e-06 Final line search alpha, max atom move = 0.5 4.00573e-06 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072545 | 0.072545 | 0.072545 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Other | | 0.0009115 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12447834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12447834 -0.0065760843 -0.0065760843 -0.0014336613 0.0087771085 -0.0075776219 -0.0055004705 -0.0065760843 0 12447900 -0.0065760972 -0.0065760972 -6.2303582e-07 0.00018238117 -0.00015597303 -2.8277246e-05 -0.0065760972 0 12448000 -0.0065761022 -0.0065761022 -6.3454237e-07 -5.1347096e-07 7.5991962e-08 -1.4661481e-06 -0.0065761022 0 12448100 -0.0065761069 -0.0065761069 -6.1055839e-07 -9.7274716e-07 5.3787815e-07 -1.3968062e-06 -0.0065761069 0 12448200 -0.0065761115 -0.0065761115 -5.8738525e-07 -9.4994639e-07 5.3054212e-07 -1.3427515e-06 -0.0065761115 0 12448300 -0.0065761159 -0.0065761159 -5.6540224e-07 -9.2658092e-07 5.218874e-07 -1.2915132e-06 -0.0065761159 0 12448400 -0.0065761201 -0.0065761201 -5.4454382e-07 -9.0396137e-07 5.1325958e-07 -1.2429297e-06 -0.0065761201 0 12448500 -0.0065761242 -0.0065761242 -5.2474709e-07 -8.8206284e-07 5.046729e-07 -1.1968513e-06 -0.0065761242 0 12448600 -0.0065761281 -0.0065761281 -5.0595284e-07 -8.6085798e-07 4.9613686e-07 -1.1531374e-06 -0.0065761281 0 12448700 -0.0065761319 -0.0065761319 -4.881053e-07 -8.4032066e-07 4.8766007e-07 -1.1116553e-06 -0.0065761319 0 12448800 -0.0065761356 -0.0065761356 -4.7115195e-07 -8.2042588e-07 4.7925031e-07 -1.0722803e-06 -0.0065761356 0 12448900 -0.0065761391 -0.0065761391 -4.5504332e-07 -8.0114976e-07 4.7091458e-07 -1.0348948e-06 -0.0065761391 0 12449000 -0.0065761425 -0.0065761425 -4.3973279e-07 -7.8246947e-07 4.6265917e-07 -9.9938807e-07 -0.0065761425 0 12449100 -0.0065761458 -0.0065761458 -4.2517646e-07 -7.6436313e-07 4.5448973e-07 -9.6565597e-07 -0.0065761458 0 12449200 -0.006576149 -0.006576149 -4.1133296e-07 -7.4680987e-07 4.4641125e-07 -9.3360027e-07 -0.006576149 0 12449300 -0.0065761521 -0.0065761521 -3.981633e-07 -7.2978965e-07 4.3842817e-07 -9.0312843e-07 -0.0065761521 0 12449400 -0.0065761551 -0.0065761551 -3.8563075e-07 -7.132833e-07 4.305444e-07 -8.7415335e-07 -0.0065761551 0 12449500 -0.006576158 -0.006576158 -3.7370066e-07 -6.9727248e-07 4.2276337e-07 -8.4659286e-07 -0.006576158 0 12449600 -0.0065761608 -0.0065761608 -3.623404e-07 -6.8173961e-07 4.1508801e-07 -8.2036961e-07 -0.0065761608 0 12449700 -0.0065761635 -0.0065761635 -3.5151919e-07 -6.6666781e-07 4.0752088e-07 -7.9541064e-07 -0.0065761635 0 12449800 -0.0065761661 -0.0065761661 -3.4120801e-07 -6.5204093e-07 4.0006414e-07 -7.7164725e-07 -0.0065761661 0 12449900 -0.0065761687 -0.0065761687 -3.313795e-07 -6.3784348e-07 3.9271958e-07 -7.4901459e-07 -0.0065761687 0 12450000 -0.0065761712 -0.0065761712 -3.2200784e-07 -6.2406058e-07 3.8548867e-07 -7.2745161e-07 -0.0065761712 0 12450100 -0.0065761736 -0.0065761736 -3.1306871e-07 -6.1067798e-07 3.7837255e-07 -7.0690071e-07 -0.0065761736 0 12450200 -0.006576176 -0.006576176 -3.0453913e-07 -5.9768197e-07 3.7137212e-07 -6.8730753e-07 -0.006576176 0 12450300 -0.0065761783 -0.0065761783 -2.9639743e-07 -5.850594e-07 3.64488e-07 -6.6862088e-07 -0.0065761783 0 12450400 -0.0065761805 -0.0065761805 -2.8862319e-07 -5.7279768e-07 3.5772056e-07 -6.5079245e-07 -0.0065761805 0 12450500 -0.0065761827 -0.0065761827 -2.811971e-07 -5.6088464e-07 3.5106996e-07 -6.3377664e-07 -0.0065761827 0 12450600 -0.0065761848 -0.0065761848 -2.7410096e-07 -5.4930863e-07 3.445362e-07 -6.1753046e-07 -0.0065761848 0 12450700 -0.0065761869 -0.0065761869 -2.6731759e-07 -5.3805847e-07 3.3811904e-07 -6.0201334e-07 -0.0065761869 0 12450800 -0.0065761889 -0.0065761889 -2.6083075e-07 -5.2712338e-07 3.3181811e-07 -5.8718699e-07 -0.0065761889 0 12450900 -0.0065761908 -0.0065761908 -2.5462512e-07 -5.1649297e-07 3.2563288e-07 -5.7301527e-07 -0.0065761908 0 12451000 -0.0065761928 -0.0065761928 -2.4868625e-07 -5.0615734e-07 3.1956267e-07 -5.5946407e-07 -0.0065761928 0 12451100 -0.0065761946 -0.0065761946 -2.4300045e-07 -4.9610685e-07 3.1360669e-07 -5.465012e-07 -0.0065761946 0 12451200 -0.0065761965 -0.0065761965 -2.3755483e-07 -4.8633229e-07 3.0776406e-07 -5.3409626e-07 -0.0065761965 0 12451300 -0.0065761983 -0.0065761983 -2.3233718e-07 -4.7682478e-07 3.0203374e-07 -5.2222052e-07 -0.0065761983 0 12451400 -0.0065762 -0.0065762 -2.2733599e-07 -4.6757576e-07 2.9641466e-07 -5.1084686e-07 -0.0065762 0 12451500 -0.0065762018 -0.0065762018 -2.2254036e-07 -4.5857701e-07 2.9090561e-07 -4.9994969e-07 -0.0065762018 0 12451600 -0.0065762034 -0.0065762034 -2.1794e-07 -4.4982057e-07 2.8550538e-07 -4.895048e-07 -0.0065762034 0 12451700 -0.0065762051 -0.0065762051 -2.1352518e-07 -4.4129882e-07 2.8021261e-07 -4.7948932e-07 -0.0065762051 0 12451800 -0.0065762067 -0.0065762067 -2.092867e-07 -4.3300438e-07 2.7502595e-07 -4.6988167e-07 -0.0065762067 0 12451900 -0.0065762083 -0.0065762083 -2.0521586e-07 -4.2493015e-07 2.6994397e-07 -4.6066139e-07 -0.0065762083 0 12452000 -0.0065762099 -0.0065762099 -2.0130442e-07 -4.1706927e-07 2.6496522e-07 -4.5180921e-07 -0.0065762099 0 12452100 -0.0065762114 -0.0065762114 -1.9754461e-07 -4.0941514e-07 2.6008819e-07 -4.4330687e-07 -0.0065762114 0 12452200 -0.0065762129 -0.0065762129 -1.9392905e-07 -4.0196139e-07 2.5531134e-07 -4.3513709e-07 -0.0065762129 0 12452300 -0.0065762144 -0.0065762144 -1.9045078e-07 -3.9470188e-07 2.506331e-07 -4.2728358e-07 -0.0065762144 0 12452400 -0.0065762158 -0.0065762158 -1.871032e-07 -3.8763066e-07 2.4605192e-07 -4.1973087e-07 -0.0065762158 0 12452500 -0.0065762172 -0.0065762172 -1.8388008e-07 -3.8074202e-07 2.4156616e-07 -4.1246438e-07 -0.0065762172 0 12452600 -0.0065762186 -0.0065762186 -1.8077548e-07 -3.7403042e-07 2.3717425e-07 -4.0547027e-07 -0.0065762186 0 12452700 -0.00657622 -0.00657622 -1.7778382e-07 -3.6749054e-07 2.3287454e-07 -3.9873547e-07 -0.00657622 0 12452800 -0.0065762213 -0.0065762213 -1.7489979e-07 -3.6111721e-07 2.2866542e-07 -3.9224759e-07 -0.0065762213 0 12452900 -0.0065762227 -0.0065762227 -1.7211837e-07 -3.5490546e-07 2.2454525e-07 -3.8599491e-07 -0.0065762227 0 12453000 -0.006576224 -0.006576224 -1.6943481e-07 -3.4885047e-07 2.205124e-07 -3.7996634e-07 -0.006576224 0 12453100 -0.0065762253 -0.0065762253 -1.6684457e-07 -3.4294761e-07 2.1656525e-07 -3.7415135e-07 -0.0065762253 0 12453200 -0.0065762265 -0.0065762265 -1.6434339e-07 -3.3719237e-07 2.1270218e-07 -3.6853999e-07 -0.0065762265 0 12453300 -0.0065762278 -0.0065762278 -1.6192723e-07 -3.3158042e-07 2.0892156e-07 -3.6312284e-07 -0.0065762278 0 12453400 -0.006576229 -0.006576229 -1.5959222e-07 -3.2610755e-07 2.052218e-07 -3.5789092e-07 -0.006576229 0 12453500 -0.0065762302 -0.0065762302 -1.5733473e-07 -3.2076971e-07 2.016013e-07 -3.5283579e-07 -0.0065762302 0 12453600 -0.0065762314 -0.0065762314 -1.551513e-07 -3.1556299e-07 1.9805849e-07 -3.4794939e-07 -0.0065762314 0 12453700 -0.0065762326 -0.0065762326 -1.5303863e-07 -3.1048355e-07 1.9459178e-07 -3.4322411e-07 -0.0065762326 0 12453800 -0.0065762338 -0.0065762338 -1.5099362e-07 -3.0552776e-07 1.9119965e-07 -3.3865274e-07 -0.0065762338 0 12453900 -0.0065762349 -0.0065762349 -1.4901332e-07 -3.0069207e-07 1.8788053e-07 -3.3422842e-07 -0.0065762349 0 12454000 -0.0065762361 -0.0065762361 -1.470949e-07 -2.95973e-07 1.8463292e-07 -3.2994463e-07 -0.0065762361 0 12454100 -0.0065762372 -0.0065762372 -1.4523571e-07 -2.9136726e-07 1.8145534e-07 -3.2579521e-07 -0.0065762372 0 12454200 -0.0065762383 -0.0065762383 -1.4343321e-07 -2.8687162e-07 1.7834629e-07 -3.2177429e-07 -0.0065762383 0 12454300 -0.0065762394 -0.0065762394 -1.4168499e-07 -2.8248295e-07 1.7530431e-07 -3.1787632e-07 -0.0065762394 0 12454400 -0.0065762405 -0.0065762405 -1.3998877e-07 -2.7819824e-07 1.7232796e-07 -3.1409603e-07 -0.0065762405 0 12454500 -0.0065762416 -0.0065762416 -1.3834236e-07 -2.7401458e-07 1.6941585e-07 -3.1042836e-07 -0.0065762416 0 12454600 -0.0065762426 -0.0065762426 -1.3674371e-07 -2.6992911e-07 1.6656655e-07 -3.0686858e-07 -0.0065762426 0 12454700 -0.0065762437 -0.0065762437 -1.3519085e-07 -2.6593911e-07 1.6377871e-07 -3.0341216e-07 -0.0065762437 0 12454800 -0.0065762447 -0.0065762447 -1.3368191e-07 -2.6204192e-07 1.6105097e-07 -3.0005478e-07 -0.0065762447 0 12454900 -0.0065762457 -0.0065762457 -1.3221509e-07 -2.5823496e-07 1.5838202e-07 -2.9679234e-07 -0.0065762457 0 12455000 -0.0065762467 -0.0065762467 -1.3078872e-07 -2.5451574e-07 1.5577054e-07 -2.9362095e-07 -0.0065762467 0 12455100 -0.0065762477 -0.0065762477 -1.2940117e-07 -2.5088185e-07 1.5321525e-07 -2.9053693e-07 -0.0065762477 0 12455200 -0.0065762487 -0.0065762487 -1.2805092e-07 -2.4733093e-07 1.507149e-07 -2.8753672e-07 -0.0065762487 0 12455300 -0.0065762497 -0.0065762497 -1.2673649e-07 -2.4386073e-07 1.4826824e-07 -2.8461699e-07 -0.0065762497 0 12455400 -0.0065762507 -0.0065762507 -1.254565e-07 -2.4046904e-07 1.4587409e-07 -2.8177454e-07 -0.0065762507 0 12455500 -0.0065762516 -0.0065762516 -1.2420962e-07 -2.3715374e-07 1.4353122e-07 -2.7900633e-07 -0.0065762516 0 12455600 -0.0065762526 -0.0065762526 -1.2299456e-07 -2.3391273e-07 1.4123851e-07 -2.7630947e-07 -0.0065762526 0 12455700 -0.0065762535 -0.0065762535 -1.2181015e-07 -2.3074403e-07 1.3899477e-07 -2.736812e-07 -0.0065762535 0 12455800 -0.0065762545 -0.0065762545 -1.2065522e-07 -2.276457e-07 1.3679891e-07 -2.7111889e-07 -0.0065762545 0 12455900 -0.0065762554 -0.0065762554 -1.1952866e-07 -2.2461582e-07 1.3464984e-07 -2.6862001e-07 -0.0065762554 0 12456000 -0.0065762563 -0.0065762563 -1.1842945e-07 -2.2165259e-07 1.3254646e-07 -2.6618221e-07 -0.0065762563 0 12456100 -0.0065762572 -0.0065762572 -1.1735656e-07 -2.1875423e-07 1.3048774e-07 -2.6380319e-07 -0.0065762572 0 12456200 -0.0065762581 -0.0065762581 -1.1630905e-07 -2.1591902e-07 1.2847264e-07 -2.6148079e-07 -0.0065762581 0 12456300 -0.006576259 -0.006576259 -1.1528601e-07 -2.1314527e-07 1.2650016e-07 -2.5921292e-07 -0.006576259 0 12456400 -0.0065762599 -0.0065762599 -1.1428656e-07 -2.1043137e-07 1.245693e-07 -2.5699761e-07 -0.0065762599 0 12456500 -0.0065762608 -0.0065762608 -1.1330987e-07 -2.0777576e-07 1.226791e-07 -2.5483296e-07 -0.0065762608 0 12456600 -0.0065762617 -0.0065762617 -1.1235514e-07 -2.0517687e-07 1.2082863e-07 -2.5271718e-07 -0.0065762617 0 12456700 -0.0065762625 -0.0065762625 -1.1142162e-07 -2.0263327e-07 1.1901696e-07 -2.5064853e-07 -0.0065762625 0 12456800 -0.0065762634 -0.0065762634 -1.1050856e-07 -2.0014349e-07 1.1724318e-07 -2.4862538e-07 -0.0065762634 0 12456900 -0.0065762642 -0.0065762642 -1.0961529e-07 -1.9770612e-07 1.155064e-07 -2.4664613e-07 -0.0065762642 0 12457000 -0.0065762651 -0.0065762651 -1.0874112e-07 -1.9531985e-07 1.1380578e-07 -2.4470929e-07 -0.0065762651 0 12457100 -0.0065762659 -0.0065762659 -1.0788542e-07 -1.9298331e-07 1.1214046e-07 -2.4281343e-07 -0.0065762659 0 12457200 -0.0065762667 -0.0065762667 -1.0704759e-07 -1.9069525e-07 1.1050962e-07 -2.4095715e-07 -0.0065762667 0 12457300 -0.0065762676 -0.0065762676 -1.0622703e-07 -1.8845442e-07 1.0891246e-07 -2.3913914e-07 -0.0065762676 0 12457400 -0.0065762684 -0.0065762684 -1.0542319e-07 -1.8625961e-07 1.0734818e-07 -2.3735814e-07 -0.0065762684 0 12457500 -0.0065762692 -0.0065762692 -1.0463552e-07 -1.8410966e-07 1.0581603e-07 -2.3561293e-07 -0.0065762692 0 12457600 -0.00657627 -0.00657627 -1.0386352e-07 -1.8200342e-07 1.0431524e-07 -2.3390238e-07 -0.00657627 0 12457700 -0.0065762708 -0.0065762708 -1.0310669e-07 -1.7993979e-07 1.0284508e-07 -2.3222535e-07 -0.0065762708 0 12457800 -0.0065762716 -0.0065762716 -1.0236455e-07 -1.779177e-07 1.0140485e-07 -2.3058079e-07 -0.0065762716 0 12457834 -0.0065762719 -0.0065762719 -1.0211548e-07 -1.7723945e-07 1.0092186e-07 -2.3002885e-07 -0.0065762719 0 Loop time of 43.7979 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657608433337 -0.0065762718459 -0.00657627185379 Force two-norm initial, final = 3.46112e-05 2.80915e-06 Force max component initial, final = 2.31529e-05 6.07834e-07 Final line search alpha, max atom move = 1 6.07834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.077 | 1.077 | 1.077 | 0.0 | 2.46 Output | 0.0034797 | 0.0034797 | 0.0034797 | 0.0 | 0.01 Modify | 0.088172 | 0.088172 | 0.088172 | 0.0 | 0.20 Other | | 3.029 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12457834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12457834 -0.0065762389 -0.0065762389 4.3877122e-05 0.0058715836 -0.0058695714 0.00012961919 -0.0065762389 0 12457900 -0.0065762436 -0.0065762436 -5.1755109e-08 0.00012141308 -0.00012079987 -7.6847279e-07 -0.0065762436 0 12458000 -0.0065762444 -0.0065762444 -9.9102663e-08 4.3739347e-07 -5.0706503e-07 -2.2763643e-07 -0.0065762444 0 12458100 -0.0065762452 -0.0065762452 -9.86068e-08 9.8426762e-08 -1.7253509e-07 -2.2171207e-07 -0.0065762452 0 12458200 -0.0065762459 -0.0065762459 -9.7959317e-08 9.6252885e-08 -1.6986679e-07 -2.2026405e-07 -0.0065762459 0 12458300 -0.0065762467 -0.0065762467 -9.7322437e-08 9.5038913e-08 -1.6815196e-07 -2.1885427e-07 -0.0065762467 0 12458400 -0.0065762474 -0.0065762474 -9.6696304e-08 9.3850278e-08 -1.6647103e-07 -2.1746816e-07 -0.0065762474 0 12458500 -0.0065762482 -0.0065762482 -9.6080632e-08 9.2683877e-08 -1.6482071e-07 -2.1610506e-07 -0.0065762482 0 12458600 -0.0065762489 -0.0065762489 -9.5475144e-08 9.1539208e-08 -1.6320027e-07 -2.1476437e-07 -0.0065762489 0 12458700 -0.0065762497 -0.0065762497 -9.4879574e-08 9.0415777e-08 -1.6160904e-07 -2.1344546e-07 -0.0065762497 0 12458800 -0.0065762504 -0.0065762504 -9.4293669e-08 8.9313121e-08 -1.6004634e-07 -2.1214779e-07 -0.0065762504 0 12458900 -0.0065762511 -0.0065762511 -9.3717163e-08 8.8230774e-08 -1.5851148e-07 -2.1087078e-07 -0.0065762511 0 12459000 -0.0065762518 -0.0065762518 -9.3149833e-08 8.7168277e-08 -1.5700386e-07 -2.0961391e-07 -0.0065762518 0 12459100 -0.0065762526 -0.0065762526 -9.2591432e-08 8.6125207e-08 -1.5552284e-07 -2.0837667e-07 -0.0065762526 0 12459200 -0.0065762533 -0.0065762533 -9.2041739e-08 8.5101125e-08 -1.540678e-07 -2.0715854e-07 -0.0065762533 0 12459300 -0.006576254 -0.006576254 -9.1500541e-08 8.409561e-08 -1.5263817e-07 -2.0595906e-07 -0.006576254 0 12459400 -0.0065762547 -0.0065762547 -9.0967625e-08 8.3108244e-08 -1.5123336e-07 -2.0477775e-07 -0.0065762547 0 12459500 -0.0065762554 -0.0065762554 -9.0442779e-08 8.2138659e-08 -1.4985281e-07 -2.0361418e-07 -0.0065762554 0 12459600 -0.0065762561 -0.0065762561 -8.9925821e-08 8.1186424e-08 -1.4849599e-07 -2.024679e-07 -0.0065762561 0 12459700 -0.0065762568 -0.0065762568 -8.9416554e-08 8.0251176e-08 -1.4716234e-07 -2.0133849e-07 -0.0065762568 0 12459800 -0.0065762575 -0.0065762575 -8.8914786e-08 7.9332553e-08 -1.4585136e-07 -2.0022555e-07 -0.0065762575 0 12459900 -0.0065762581 -0.0065762581 -8.8420357e-08 7.8430174e-08 -1.4456254e-07 -1.991287e-07 -0.0065762581 0 12460000 -0.0065762588 -0.0065762588 -8.7933075e-08 7.7543695e-08 -1.4329539e-07 -1.9804753e-07 -0.0065762588 0 12460100 -0.0065762595 -0.0065762595 -8.7452778e-08 7.667277e-08 -1.4204942e-07 -1.9698169e-07 -0.0065762595 0 12460200 -0.0065762602 -0.0065762602 -8.697931e-08 7.5817056e-08 -1.4082417e-07 -1.9593081e-07 -0.0065762602 0 12460300 -0.0065762609 -0.0065762609 -8.6512512e-08 7.4976228e-08 -1.3961919e-07 -1.9489458e-07 -0.0065762609 0 12460400 -0.0065762615 -0.0065762615 -8.605223e-08 7.4149956e-08 -1.3843402e-07 -1.9387263e-07 -0.0065762615 0 12460500 -0.0065762622 -0.0065762622 -8.5598312e-08 7.3337943e-08 -1.3726824e-07 -1.9286463e-07 -0.0065762622 0 12460600 -0.0065762628 -0.0065762628 -8.5150631e-08 7.2539852e-08 -1.3612143e-07 -1.9187031e-07 -0.0065762628 0 12460700 -0.0065762635 -0.0065762635 -8.4709028e-08 7.1755422e-08 -1.3499318e-07 -1.9088932e-07 -0.0065762635 0 12460800 -0.0065762642 -0.0065762642 -8.4273382e-08 7.098433e-08 -1.3388307e-07 -1.899214e-07 -0.0065762642 0 12460900 -0.0065762648 -0.0065762648 -8.3843561e-08 7.0226303e-08 -1.3279074e-07 -1.8896625e-07 -0.0065762648 0 12461000 -0.0065762654 -0.0065762654 -8.3419434e-08 6.9481056e-08 -1.3171578e-07 -1.8802358e-07 -0.0065762654 0 12461100 -0.0065762661 -0.0065762661 -8.3000881e-08 6.874833e-08 -1.3065783e-07 -1.8709314e-07 -0.0065762661 0 12461200 -0.0065762667 -0.0065762667 -8.2587781e-08 6.8027849e-08 -1.2961653e-07 -1.8617467e-07 -0.0065762667 0 12461300 -0.0065762674 -0.0065762674 -8.2180021e-08 6.731935e-08 -1.2859152e-07 -1.8526789e-07 -0.0065762674 0 12461400 -0.006576268 -0.006576268 -8.177749e-08 6.6622585e-08 -1.2758247e-07 -1.8437259e-07 -0.006576268 0 12461500 -0.0065762686 -0.0065762686 -8.138008e-08 6.5937306e-08 -1.2658904e-07 -1.8348851e-07 -0.0065762686 0 12461600 -0.0065762693 -0.0065762693 -8.0987656e-08 6.5263296e-08 -1.2561087e-07 -1.826154e-07 -0.0065762693 0 12461700 -0.0065762699 -0.0065762699 -8.0600166e-08 6.4600272e-08 -1.2464769e-07 -1.8175307e-07 -0.0065762699 0 12461800 -0.0065762705 -0.0065762705 -8.0217476e-08 6.3948028e-08 -1.2369916e-07 -1.8090129e-07 -0.0065762705 0 12461900 -0.0065762711 -0.0065762711 -7.9839499e-08 6.3306331e-08 -1.2276498e-07 -1.8005984e-07 -0.0065762711 0 12462000 -0.0065762717 -0.0065762717 -7.9466127e-08 6.2675003e-08 -1.2184486e-07 -1.7922852e-07 -0.0065762717 0 12462100 -0.0065762724 -0.0065762724 -7.909728e-08 6.2053776e-08 -1.2093851e-07 -1.7840711e-07 -0.0065762724 0 12462200 -0.006576273 -0.006576273 -7.8732878e-08 6.1442462e-08 -1.2004564e-07 -1.7759545e-07 -0.006576273 0 12462300 -0.0065762736 -0.0065762736 -7.8372808e-08 6.0840862e-08 -1.1916597e-07 -1.7679332e-07 -0.0065762736 0 12462400 -0.0065762742 -0.0065762742 -7.8017006e-08 6.0248763e-08 -1.1829925e-07 -1.7600053e-07 -0.0065762742 0 12462500 -0.0065762748 -0.0065762748 -7.7665383e-08 5.9665983e-08 -1.174452e-07 -1.7521693e-07 -0.0065762748 0 12462600 -0.0065762754 -0.0065762754 -7.7317854e-08 5.9092327e-08 -1.1660357e-07 -1.7444232e-07 -0.0065762754 0 12462700 -0.006576276 -0.006576276 -7.6974342e-08 5.8527616e-08 -1.1577411e-07 -1.7367653e-07 -0.006576276 0 12462800 -0.0065762766 -0.0065762766 -7.6634781e-08 5.7971652e-08 -1.1495659e-07 -1.7291941e-07 -0.0065762766 0 12462900 -0.0065762772 -0.0065762772 -7.6299082e-08 5.7424282e-08 -1.1415075e-07 -1.7217078e-07 -0.0065762772 0 12463000 -0.0065762778 -0.0065762778 -7.5967192e-08 5.6885299e-08 -1.1335638e-07 -1.714305e-07 -0.0065762778 0 12463100 -0.0065762783 -0.0065762783 -7.5639015e-08 5.6354568e-08 -1.1257322e-07 -1.706984e-07 -0.0065762783 0 12463200 -0.0065762789 -0.0065762789 -7.5314505e-08 5.5831898e-08 -1.1180108e-07 -1.6997433e-07 -0.0065762789 0 12463300 -0.0065762795 -0.0065762795 -7.4993584e-08 5.5317147e-08 -1.1103974e-07 -1.6925816e-07 -0.0065762795 0 12463400 -0.0065762801 -0.0065762801 -7.4676182e-08 5.4810154e-08 -1.1028896e-07 -1.6854974e-07 -0.0065762801 0 12463500 -0.0065762807 -0.0065762807 -7.4362249e-08 5.4310749e-08 -1.0954857e-07 -1.6784893e-07 -0.0065762807 0 12463600 -0.0065762812 -0.0065762812 -7.4051711e-08 5.3818803e-08 -1.0881835e-07 -1.6715558e-07 -0.0065762812 0 12463700 -0.0065762818 -0.0065762818 -7.3744507e-08 5.333416e-08 -1.0809811e-07 -1.6646957e-07 -0.0065762818 0 12463800 -0.0065762824 -0.0065762824 -7.344059e-08 5.285667e-08 -1.0738766e-07 -1.6579078e-07 -0.0065762824 0 12463900 -0.0065762829 -0.0065762829 -7.3139892e-08 5.2386198e-08 -1.0668679e-07 -1.6511909e-07 -0.0065762829 0 12464000 -0.0065762835 -0.0065762835 -7.2842364e-08 5.1922614e-08 -1.0599535e-07 -1.6445435e-07 -0.0065762835 0 12464100 -0.0065762841 -0.0065762841 -7.254794e-08 5.1465769e-08 -1.0531313e-07 -1.6379646e-07 -0.0065762841 0 12464200 -0.0065762846 -0.0065762846 -7.2256585e-08 5.1015542e-08 -1.0463999e-07 -1.6314531e-07 -0.0065762846 0 12464300 -0.0065762852 -0.0065762852 -7.1968222e-08 5.0571811e-08 -1.0397573e-07 -1.6250075e-07 -0.0065762852 0 12464400 -0.0065762857 -0.0065762857 -7.1682814e-08 5.0134439e-08 -1.0332019e-07 -1.6186269e-07 -0.0065762857 0 12464500 -0.0065762863 -0.0065762863 -7.1400312e-08 4.9703319e-08 -1.0267321e-07 -1.6123105e-07 -0.0065762863 0 12464600 -0.0065762869 -0.0065762869 -7.1120668e-08 4.92783e-08 -1.0203462e-07 -1.6060568e-07 -0.0065762869 0 12464700 -0.0065762874 -0.0065762874 -7.0843831e-08 4.8859295e-08 -1.0140429e-07 -1.599865e-07 -0.0065762874 0 12464800 -0.006576288 -0.006576288 -7.0569751e-08 4.8446186e-08 -1.0078204e-07 -1.593734e-07 -0.006576288 0 12464900 -0.0065762885 -0.0065762885 -7.0298387e-08 4.8038854e-08 -1.0016773e-07 -1.5876628e-07 -0.0065762885 0 12465000 -0.006576289 -0.006576289 -7.0029696e-08 4.7637199e-08 -9.956123e-08 -1.5816506e-07 -0.006576289 0 12465100 -0.0065762896 -0.0065762896 -6.9763634e-08 4.72411e-08 -9.8962376e-08 -1.5756963e-07 -0.0065762896 0 12465200 -0.0065762901 -0.0065762901 -6.9500156e-08 4.6850461e-08 -9.8371037e-08 -1.5697989e-07 -0.0065762901 0 12465300 -0.0065762907 -0.0065762907 -6.9239219e-08 4.6465184e-08 -9.7787087e-08 -1.5639575e-07 -0.0065762907 0 12465400 -0.0065762912 -0.0065762912 -6.8980787e-08 4.6085165e-08 -9.7210377e-08 -1.5581715e-07 -0.0065762912 0 12465500 -0.0065762917 -0.0065762917 -6.8724815e-08 4.5710304e-08 -9.6640783e-08 -1.5524397e-07 -0.0065762917 0 12465600 -0.0065762923 -0.0065762923 -6.8471268e-08 4.5340516e-08 -9.6078179e-08 -1.5467614e-07 -0.0065762923 0 12465700 -0.0065762928 -0.0065762928 -6.8220107e-08 4.4975698e-08 -9.5522444e-08 -1.5411357e-07 -0.0065762928 0 12465800 -0.0065762933 -0.0065762933 -6.7971296e-08 4.4615759e-08 -9.4973447e-08 -1.535562e-07 -0.0065762933 0 12465900 -0.0065762938 -0.0065762938 -6.7724791e-08 4.4260619e-08 -9.4431079e-08 -1.5300391e-07 -0.0065762938 0 12466000 -0.0065762944 -0.0065762944 -6.7480572e-08 4.3910183e-08 -9.3895216e-08 -1.5245668e-07 -0.0065762944 0 12466100 -0.0065762949 -0.0065762949 -6.7238596e-08 4.3564357e-08 -9.3365756e-08 -1.5191439e-07 -0.0065762949 0 12466200 -0.0065762954 -0.0065762954 -6.6998818e-08 4.3223081e-08 -9.2842565e-08 -1.5137697e-07 -0.0065762954 0 12466300 -0.0065762959 -0.0065762959 -6.6761224e-08 4.2886254e-08 -9.2325561e-08 -1.5084437e-07 -0.0065762959 0 12466400 -0.0065762964 -0.0065762964 -6.6525774e-08 4.2553802e-08 -9.1814625e-08 -1.503165e-07 -0.0065762964 0 12466500 -0.006576297 -0.006576297 -6.6292424e-08 4.2225652e-08 -9.1309649e-08 -1.4979328e-07 -0.006576297 0 12466600 -0.0065762975 -0.0065762975 -6.6061155e-08 4.1901719e-08 -9.0810528e-08 -1.4927465e-07 -0.0065762975 0 12466700 -0.006576298 -0.006576298 -6.5831935e-08 4.1581937e-08 -9.0317179e-08 -1.4876056e-07 -0.006576298 0 12466800 -0.0065762985 -0.0065762985 -6.5604733e-08 4.1266225e-08 -8.9829489e-08 -1.4825093e-07 -0.0065762985 0 12466900 -0.006576299 -0.006576299 -6.5379517e-08 4.095452e-08 -8.9347369e-08 -1.477457e-07 -0.006576299 0 12467000 -0.0065762995 -0.0065762995 -6.5156262e-08 4.0646737e-08 -8.8870726e-08 -1.472448e-07 -0.0065762995 0 12467100 -0.0065763 -0.0065763 -6.4934938e-08 4.0342823e-08 -8.8399463e-08 -1.4674817e-07 -0.0065763 0 12467200 -0.0065763005 -0.0065763005 -6.4715514e-08 4.0042712e-08 -8.7933493e-08 -1.4625576e-07 -0.0065763005 0 12467300 -0.006576301 -0.006576301 -6.4497968e-08 3.9746322e-08 -8.7472732e-08 -1.4576749e-07 -0.006576301 0 12467400 -0.0065763015 -0.0065763015 -6.4282267e-08 3.9453605e-08 -8.7017086e-08 -1.4528332e-07 -0.0065763015 0 12467500 -0.006576302 -0.006576302 -6.4068392e-08 3.9164497e-08 -8.6566477e-08 -1.4480319e-07 -0.006576302 0 12467600 -0.0065763025 -0.0065763025 -6.3856318e-08 3.8878914e-08 -8.6120828e-08 -1.4432704e-07 -0.0065763025 0 12467700 -0.006576303 -0.006576303 -6.3646006e-08 3.8596829e-08 -8.5680036e-08 -1.4385481e-07 -0.006576303 0 12467800 -0.0065763035 -0.0065763035 -6.3437449e-08 3.8318154e-08 -8.5244042e-08 -1.4338646e-07 -0.0065763035 0 12467834 -0.0065763037 -0.0065763037 -6.3366939e-08 3.8224176e-08 -8.5096891e-08 -1.432281e-07 -0.0065763037 0 Loop time of 43.504 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065762389392 -0.00657630364664 -0.00657630365155 Force two-norm initial, final = 2.20763e-05 2.21581e-06 Force max component initial, final = 1.54869e-05 4.04585e-07 Final line search alpha, max atom move = 1 4.04585e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0193 | 1.0193 | 1.0193 | 0.0 | 2.34 Output | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.10 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.25 Other | | 3.323 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12467834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12467834 -0.0065748849 -0.0065748849 0.0018526303 0.0056015167 -0.005635639 0.0055920131 -0.0065748849 0 12467900 -0.0065748908 -0.0065748908 4.446972e-08 0.0001013533 -0.00012333756 2.2117665e-05 -0.0065748908 0 12468000 -0.006574892 -0.006574892 -1.1124165e-07 -6.7645626e-07 7.9611258e-07 -4.5338128e-07 -0.006574892 0 12468100 -0.0065748932 -0.0065748932 -1.0603722e-07 -9.5268428e-07 1.0721347e-06 -4.375621e-07 -0.0065748932 0 12468200 -0.0065748944 -0.0065748944 -1.0109616e-07 -9.2356984e-07 1.0403086e-06 -4.200272e-07 -0.0065748944 0 12468300 -0.0065748955 -0.0065748955 -9.6487356e-08 -8.9461468e-07 1.0086363e-06 -4.0348369e-07 -0.0065748955 0 12468400 -0.0065748965 -0.0065748965 -9.2188973e-08 -8.6663198e-07 9.7791625e-07 -3.8785118e-07 -0.0065748965 0 12468500 -0.0065748975 -0.0065748975 -8.8180398e-08 -8.3958755e-07 9.4812138e-07 -3.7307502e-07 -0.0065748975 0 12468600 -0.0065748985 -0.0065748985 -8.444238e-08 -8.1344637e-07 9.1922329e-07 -3.5910406e-07 -0.0065748985 0 12468700 -0.0065748994 -0.0065748994 -8.0956943e-08 -7.8817494e-07 8.9119444e-07 -3.4589033e-07 -0.0065748994 0 12468800 -0.0065749003 -0.0065749003 -7.7707304e-08 -7.637411e-07 8.6400808e-07 -3.3338889e-07 -0.0065749003 0 12468900 -0.0065749012 -0.0065749012 -7.4677779e-08 -7.4011405e-07 8.3763831e-07 -3.2155759e-07 -0.0065749012 0 12469000 -0.006574902 -0.006574902 -7.1853743e-08 -7.1726429e-07 8.1206e-07 -3.1035694e-07 -0.006574902 0 12469100 -0.0065749028 -0.0065749028 -6.9221519e-08 -6.9516348e-07 7.872488e-07 -2.9974988e-07 -0.0065749028 0 12469200 -0.0065749036 -0.0065749036 -6.6768344e-08 -6.7378449e-07 7.6318108e-07 -2.8970162e-07 -0.0065749036 0 12469300 -0.0065749043 -0.0065749043 -6.4482286e-08 -6.5310123e-07 7.3983395e-07 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-0.0065749355 -0.0065749355 -3.4204852e-08 -4.9800018e-08 3.3003212e-08 -8.5817751e-08 -0.0065749355 0 12477500 -0.0065749358 -0.0065749358 -3.4189634e-08 -4.7948025e-08 3.07819e-08 -8.5402778e-08 -0.0065749358 0 12477600 -0.0065749361 -0.0065749361 -3.4174242e-08 -4.6144411e-08 2.8619133e-08 -8.4997447e-08 -0.0065749361 0 12477700 -0.0065749364 -0.0065749364 -3.4158648e-08 -4.438781e-08 2.6513297e-08 -8.460143e-08 -0.0065749364 0 12477800 -0.0065749366 -0.0065749366 -3.4142828e-08 -4.2676892e-08 2.4462788e-08 -8.4214381e-08 -0.0065749366 0 12477834 -0.0065749367 -0.0065749367 -3.4137395e-08 -4.210535e-08 2.3777948e-08 -8.4084784e-08 -0.0065749367 0 Loop time of 43.5144 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657488485337 -0.00657493673904 -0.00657493674178 Force two-norm initial, final = 2.58868e-05 1.65546e-06 Force max component initial, final = 1.48645e-05 2.90396e-07 Final line search alpha, max atom move = 1 2.90396e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.241 | 39.241 | 39.241 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0469 | 1.0469 | 1.0469 | 0.0 | 2.41 Output | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.05 Modify | 0.051395 | 0.051395 | 0.051395 | 0.0 | 0.12 Other | | 3.151 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12477834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12477834 -0.0065721773 -0.0065721773 0.0035441528 0.0043992702 -0.0055358445 0.011769033 -0.0065721773 0 12477900 -0.0065721895 -0.0065721895 -2.894741e-08 6.7687392e-05 -0.00011680169 4.9027456e-05 -0.0065721895 0 12478000 -0.0065721946 -0.0065721946 -3.0589157e-07 -3.1001232e-06 4.33405e-06 -2.1516015e-06 -0.0065721946 0 12478100 -0.0065721994 -0.0065721994 -2.8186436e-07 -3.2423094e-06 4.463457e-06 -2.0667407e-06 -0.0065721994 0 12478200 -0.0065722039 -0.0065722039 -2.5953224e-07 -3.1414988e-06 4.3354851e-06 -1.9725829e-06 -0.0065722039 0 12478300 -0.0065722082 -0.0065722082 -2.3881616e-07 -3.0437641e-06 4.2109655e-06 -1.8836499e-06 -0.0065722082 0 12478400 -0.0065722123 -0.0065722123 -2.1960288e-07 -2.9496358e-06 4.0904296e-06 -1.7996024e-06 -0.0065722123 0 12478500 -0.0065722161 -0.0065722161 -2.0178701e-07 -2.8589616e-06 3.9737428e-06 -1.7201422e-06 -0.0065722161 0 12478600 -0.0065722198 -0.0065722198 -1.8527055e-07 -2.7715945e-06 3.8607738e-06 -1.6449909e-06 -0.0065722198 0 12478700 -0.0065722233 -0.0065722233 -1.6996229e-07 -2.687395e-06 3.7513959e-06 -1.5738878e-06 -0.0065722233 0 12478800 -0.0065722266 -0.0065722266 -1.5577743e-07 -2.6062301e-06 3.6454869e-06 -1.5065892e-06 -0.0065722266 0 12478900 -0.0065722297 -0.0065722297 -1.4263708e-07 -2.5279733e-06 3.5429291e-06 -1.442867e-06 -0.0065722297 0 12479000 -0.0065722327 -0.0065722327 -1.3046784e-07 -2.4525044e-06 3.4436089e-06 -1.382508e-06 -0.0065722327 0 12479100 -0.0065722355 -0.0065722355 -1.1920141e-07 -2.3797086e-06 3.3474166e-06 -1.3253122e-06 -0.0065722355 0 12479200 -0.0065722382 -0.0065722382 -1.0877429e-07 -2.3094767e-06 3.2542467e-06 -1.2710928e-06 -0.0065722382 0 12479300 -0.0065722407 -0.0065722407 -9.9127378e-08 -2.2417045e-06 3.1639971e-06 -1.2196747e-06 -0.0065722407 0 12479400 -0.0065722432 -0.0065722432 -9.020568e-08 -2.1762928e-06 3.0765695e-06 -1.1708938e-06 -0.0065722432 0 12479500 -0.0065722455 -0.0065722455 -8.195804e-08 -2.1131468e-06 2.9918691e-06 -1.1245964e-06 -0.0065722455 0 12479600 -0.0065722477 -0.0065722477 -7.4336872e-08 -2.0521763e-06 2.9098043e-06 -1.0806386e-06 -0.0065722477 0 12479700 -0.0065722498 -0.0065722498 -6.7297879e-08 -1.993295e-06 2.8302869e-06 -1.0388856e-06 -0.0065722498 0 12479800 -0.0065722518 -0.0065722518 -6.0799876e-08 -1.9364206e-06 2.7532317e-06 -9.9921072e-07 -0.0065722518 0 12479900 -0.0065722537 -0.0065722537 -5.4804498e-08 -1.8814745e-06 2.6785564e-06 -9.614954e-07 -0.0065722537 0 12480000 -0.0065722556 -0.0065722556 -4.9276097e-08 -1.8283816e-06 2.6061818e-06 -9.2562841e-07 -0.0065722556 0 12480100 -0.0065722573 -0.0065722573 -4.4181466e-08 -1.7770703e-06 2.5360313e-06 -8.9150536e-07 -0.0065722573 0 12480200 -0.006572259 -0.006572259 -3.9489737e-08 -1.7274719e-06 2.468031e-06 -8.5902835e-07 -0.006572259 0 12480300 -0.0065722606 -0.0065722606 -3.5172169e-08 -1.6795208e-06 2.4021097e-06 -8.2810545e-07 -0.0065722606 0 12480400 -0.0065722622 -0.0065722622 -3.1202031e-08 -1.6331543e-06 2.3381985e-06 -7.9865034e-07 -0.0065722622 0 12480500 -0.0065722636 -0.0065722636 -2.7554443e-08 -1.5883125e-06 2.2762312e-06 -7.7058202e-07 -0.0065722636 0 12480600 -0.0065722651 -0.0065722651 -2.4206268e-08 -1.5449379e-06 2.2161435e-06 -7.4382437e-07 -0.0065722651 0 12480672 -0.006572266 -0.006572266 -2.1998946e-08 -1.5150024e-06 2.1745882e-06 -7.2558266e-07 -0.006572266 0 Loop time of 12.6415 on 1 procs for 2838 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657217731573 -0.00657226603265 -0.00657226603265 Force two-norm initial, final = 3.69697e-05 3.66976e-06 Force max component initial, final = 3.10451e-05 1.15772e-06 Final line search alpha, max atom move = 0.5 5.7886e-07 Iterations, force evaluations = 2838 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34068 | 0.34068 | 0.34068 | 0.0 | 2.69 Output | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.17 Modify | 0.023449 | 0.023449 | 0.023449 | 0.0 | 0.19 Other | | 1.067 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12480672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12480672 -0.0065676569 -0.0065676569 0.0059721698 0.0036735753 -0.0043489158 0.01859185 -0.0065676569 0 12480700 -0.0065676784 -0.0065676784 0.00010363563 8.6437916e-05 -0.0013406628 0.0015651317 -0.0065676784 0 12480800 -0.0065676987 -0.0065676987 -1.1627283e-06 -6.0417217e-06 1.0627935e-05 -8.0743984e-06 -0.0065676987 0 12480900 -0.0065677175 -0.0065677175 -1.0665858e-06 -7.2474003e-06 1.2319511e-05 -8.2718683e-06 -0.0065677175 0 12481000 -0.0065677354 -0.0065677354 -9.7673467e-07 -6.9989015e-06 1.1946294e-05 -7.8775963e-06 -0.0065677354 0 12481100 -0.0065677522 -0.0065677522 -8.9369502e-07 -6.7568053e-06 1.1581936e-05 -7.5062161e-06 -0.0065677522 0 12481200 -0.0065677681 -0.0065677681 -8.1695878e-07 -6.5251561e-06 1.1230574e-05 -7.1562939e-06 -0.0065677681 0 12481300 -0.0065677832 -0.0065677832 -7.4605624e-07 -6.3034289e-06 1.08917e-05 -6.8264394e-06 -0.0065677832 0 12481400 -0.0065677974 -0.0065677974 -6.8055298e-07 -6.0911184e-06 1.0564819e-05 -6.5153592e-06 -0.0065677974 0 12481500 -0.0065678109 -0.0065678109 -6.2004707e-07 -5.8877488e-06 1.0249458e-05 -6.2218501e-06 -0.0065678109 0 12481600 -0.0065678236 -0.0065678236 -5.6416666e-07 -5.6928723e-06 9.945164e-06 -5.9447917e-06 -0.0065678236 0 12481700 -0.0065678357 -0.0065678357 -5.1256767e-07 -5.506067e-06 9.6515048e-06 -5.6831408e-06 -0.0065678357 0 12481800 -0.0065678472 -0.0065678472 -4.649317e-07 -5.3269356e-06 9.3680659e-06 -5.4359254e-06 -0.0065678472 0 12481900 -0.006567858 -0.006567858 -4.2096406e-07 -5.1551031e-06 9.0944512e-06 -5.2022403e-06 -0.006567858 0 12482000 -0.0065678683 -0.0065678683 -3.8039197e-07 -4.9902162e-06 8.8302816e-06 -4.9812414e-06 -0.0065678683 0 12482100 -0.0065678781 -0.0065678781 -3.4296298e-07 -4.831941e-06 8.575194e-06 -4.7721419e-06 -0.0065678781 0 12482200 -0.0065678874 -0.0065678874 -3.0844334e-07 -4.6799627e-06 8.3288407e-06 -4.574208e-06 -0.0065678874 0 12482300 -0.0065678963 -0.0065678963 -2.7661666e-07 -4.5339837e-06 8.0908888e-06 -4.3867551e-06 -0.0065678963 0 12482400 -0.0065679047 -0.0065679047 -2.4728258e-07 -4.3937226e-06 7.8610193e-06 -4.2091444e-06 -0.0065679047 0 12482500 -0.0065679127 -0.0065679127 -2.2025558e-07 -4.2589135e-06 7.6389265e-06 -4.0407797e-06 -0.0065679127 0 12482600 -0.0065679204 -0.0065679204 -1.9536385e-07 -4.129305e-06 7.4243174e-06 -3.881104e-06 -0.0065679204 0 12482700 -0.0065679277 -0.0065679277 -1.7244832e-07 -4.0046588e-06 7.2169112e-06 -3.7295974e-06 -0.0065679277 0 12482800 -0.0065679346 -0.0065679346 -1.5136164e-07 -3.8847496e-06 7.0164384e-06 -3.5857738e-06 -0.0065679346 0 12482900 -0.0065679412 -0.0065679412 -1.3196735e-07 -3.7693638e-06 6.8226409e-06 -3.4491791e-06 -0.0065679412 0 12483000 -0.0065679476 -0.0065679476 -1.1413903e-07 -3.6582992e-06 6.6352708e-06 -3.3193888e-06 -0.0065679476 0 12483100 -0.0065679536 -0.0065679536 -9.775964e-08 -3.5513638e-06 6.4540905e-06 -3.1960056e-06 -0.0065679536 0 12483200 -0.0065679594 -0.0065679594 -8.2720699e-08 -3.4483758e-06 6.2788719e-06 -3.0786582e-06 -0.0065679594 0 12483300 -0.0065679649 -0.0065679649 -6.8921765e-08 -3.3491626e-06 6.109396e-06 -2.9669988e-06 -0.0065679649 0 12483400 -0.0065679702 -0.0065679702 -5.6269781e-08 -3.2535601e-06 5.9454527e-06 -2.860702e-06 -0.0065679702 0 12483500 -0.0065679753 -0.0065679753 -4.4678529e-08 -3.1614129e-06 5.7868403e-06 -2.759463e-06 -0.0065679753 0 12483600 -0.0065679801 -0.0065679801 -3.4068145e-08 -3.0725731e-06 5.6333651e-06 -2.6629964e-06 -0.0065679801 0 12483700 -0.0065679848 -0.0065679848 -2.4364641e-08 -2.9869002e-06 5.4848409e-06 -2.5710346e-06 -0.0065679848 0 12483800 -0.0065679892 -0.0065679892 -1.5499472e-08 -2.9042607e-06 5.3410891e-06 -2.4833268e-06 -0.0065679892 0 12483900 -0.0065679935 -0.0065679935 -7.4091501e-09 -2.8245274e-06 5.201938e-06 -2.3996381e-06 -0.0065679935 0 12484000 -0.0065679976 -0.0065679976 -3.4805105e-11 -2.7475796e-06 5.0672227e-06 -2.3197476e-06 -0.0065679976 0 12484100 -0.0065680016 -0.0065680016 6.6780344e-09 -2.673302e-06 4.9367847e-06 -2.2434486e-06 -0.0065680016 0 12484200 -0.0065680054 -0.0065680054 1.2779874e-08 -2.6015853e-06 4.8104716e-06 -2.1705467e-06 -0.0065680054 0 12484300 -0.0065680091 -0.0065680091 1.8317491e-08 -2.532325e-06 4.688137e-06 -2.1008595e-06 -0.0065680091 0 12484400 -0.0065680126 -0.0065680126 2.3334203e-08 -2.4654217e-06 4.56964e-06 -2.0342157e-06 -0.0065680126 0 12484500 -0.006568016 -0.006568016 2.787018e-08 -2.4007806e-06 4.4548454e-06 -1.9704543e-06 -0.006568016 0 12484600 -0.0065680192 -0.0065680192 3.1962598e-08 -2.3383113e-06 4.3436231e-06 -1.9094239e-06 -0.0065680192 0 12484700 -0.0065680224 -0.0065680224 3.5645896e-08 -2.2779277e-06 4.2358477e-06 -1.8509823e-06 -0.0065680224 0 12484800 -0.0065680254 -0.0065680254 3.8951976e-08 -2.2195474e-06 4.1313989e-06 -1.7949956e-06 -0.0065680254 0 12484900 -0.0065680284 -0.0065680284 4.1910399e-08 -2.1630919e-06 4.0301609e-06 -1.7413378e-06 -0.0065680284 0 12485000 -0.0065680312 -0.0065680312 4.4548523e-08 -2.1084863e-06 3.9320222e-06 -1.6898903e-06 -0.0065680312 0 12485100 -0.006568034 -0.006568034 4.6891698e-08 -2.055659e-06 3.8368756e-06 -1.6405415e-06 -0.006568034 0 12485200 -0.0065680366 -0.0065680366 4.8963379e-08 -2.0045416e-06 3.744618e-06 -1.5931863e-06 -0.0065680366 0 12485300 -0.0065680392 -0.0065680392 5.0785309e-08 -1.9550686e-06 3.6551499e-06 -1.5477254e-06 -0.0065680392 0 12485400 -0.0065680416 -0.0065680416 5.2377602e-08 -1.9071776e-06 3.5683759e-06 -1.5040655e-06 -0.0065680416 0 12485500 -0.006568044 -0.006568044 5.3758881e-08 -1.8608088e-06 3.4842038e-06 -1.4621184e-06 -0.006568044 0 12485600 -0.0065680464 -0.0065680464 5.4946376e-08 -1.815905e-06 3.402545e-06 -1.4218009e-06 -0.0065680464 0 12485700 -0.0065680486 -0.0065680486 5.5956047e-08 -1.7724115e-06 3.3233143e-06 -1.3830347e-06 -0.0065680486 0 12485800 -0.0065680508 -0.0065680508 5.6802659e-08 -1.730276e-06 3.2464295e-06 -1.3457455e-06 -0.0065680508 0 12485900 -0.0065680529 -0.0065680529 5.7499859e-08 -1.6894483e-06 3.1718114e-06 -1.3098635e-06 -0.0065680529 0 12486000 -0.006568055 -0.006568055 5.8060286e-08 -1.6498804e-06 3.0993838e-06 -1.2753226e-06 -0.006568055 0 12486100 -0.006568057 -0.006568057 5.8495627e-08 -1.6115263e-06 3.0290733e-06 -1.2420601e-06 -0.006568057 0 12486200 -0.0065680589 -0.0065680589 5.8816695e-08 -1.5743419e-06 2.9608091e-06 -1.2100171e-06 -0.0065680589 0 12486300 -0.0065680608 -0.0065680608 5.9033473e-08 -1.5382851e-06 2.8945232e-06 -1.1791377e-06 -0.0065680608 0 12486400 -0.0065680626 -0.0065680626 5.9155187e-08 -1.5033153e-06 2.8301498e-06 -1.1493689e-06 -0.0065680626 0 12486500 -0.0065680644 -0.0065680644 5.9190378e-08 -1.4693937e-06 2.7676255e-06 -1.1206607e-06 -0.0065680644 0 12486600 -0.0065680661 -0.0065680661 5.9146929e-08 -1.4364831e-06 2.7068895e-06 -1.0929656e-06 -0.0065680661 0 12486700 -0.0065680678 -0.0065680678 5.9032123e-08 -1.4045477e-06 2.6478828e-06 -1.0662387e-06 -0.0065680678 0 12486800 -0.0065680694 -0.0065680694 5.8852684e-08 -1.3735533e-06 2.5905488e-06 -1.0404375e-06 -0.0065680694 0 12486900 -0.006568071 -0.006568071 5.8614814e-08 -1.3434669e-06 2.5348329e-06 -1.0155216e-06 -0.006568071 0 12487000 -0.0065680726 -0.0065680726 5.8324233e-08 -1.3142569e-06 2.4806822e-06 -9.9145262e-07 -0.0065680726 0 12487100 -0.0065680741 -0.0065680741 5.7986218e-08 -1.2858931e-06 2.4280461e-06 -9.6819432e-07 -0.0065680741 0 12487200 -0.0065680756 -0.0065680756 5.760565e-08 -1.2583463e-06 2.3768754e-06 -9.4571218e-07 -0.0065680756 0 12487300 -0.006568077 -0.006568077 5.7187014e-08 -1.2315884e-06 2.3271229e-06 -9.2397348e-07 -0.006568077 0 12487400 -0.0065680784 -0.0065680784 5.6734443e-08 -1.2055926e-06 2.278743e-06 -9.0294708e-07 -0.0065680784 0 12487500 -0.0065680798 -0.0065680798 5.6251738e-08 -1.180333e-06 2.2316917e-06 -8.8260345e-07 -0.0065680798 0 12487600 -0.0065680811 -0.0065680811 5.57424e-08 -1.1557849e-06 2.1859265e-06 -8.6291447e-07 -0.0065680811 0 12487700 -0.0065680824 -0.0065680824 5.5209652e-08 -1.1319241e-06 2.1414065e-06 -8.4385345e-07 -0.0065680824 0 12487800 -0.0065680837 -0.0065680837 5.4656451e-08 -1.1087279e-06 2.0980922e-06 -8.2539494e-07 -0.0065680837 0 12487900 -0.006568085 -0.006568085 5.4085523e-08 -1.086174e-06 2.0559453e-06 -8.0751476e-07 -0.006568085 0 12488000 -0.0065680862 -0.0065680862 5.3499361e-08 -1.0642413e-06 2.0149292e-06 -7.9018987e-07 -0.0065680862 0 12488100 -0.0065680874 -0.0065680874 5.2900245e-08 -1.0429091e-06 1.9750082e-06 -7.7339836e-07 -0.0065680874 0 12488200 -0.0065680885 -0.0065680885 5.2290285e-08 -1.0221579e-06 1.9361481e-06 -7.571193e-07 -0.0065680885 0 12488300 -0.0065680897 -0.0065680897 5.1671398e-08 -1.0019687e-06 1.8983157e-06 -7.4133278e-07 -0.0065680897 0 12488400 -0.0065680908 -0.0065680908 5.1045335e-08 -9.8232317e-07 1.861479e-06 -7.2601983e-07 -0.0065680908 0 12488500 -0.0065680919 -0.0065680919 5.0413707e-08 -9.6320374e-07 1.8256072e-06 -7.1116231e-07 -0.0065680919 0 12488600 -0.0065680929 -0.0065680929 4.9777976e-08 -9.4459352e-07 1.7906704e-06 -6.9674295e-07 -0.0065680929 0 12488700 -0.006568094 -0.006568094 4.9139476e-08 -9.2647614e-07 1.7566398e-06 -6.8274528e-07 -0.006568094 0 12488800 -0.006568095 -0.006568095 4.8499427e-08 -9.0883591e-07 1.7234877e-06 -6.6915351e-07 -0.006568095 0 12488900 -0.006568096 -0.006568096 4.7858932e-08 -8.9165767e-07 1.6911871e-06 -6.5595263e-07 -0.006568096 0 12489000 -0.006568097 -0.006568097 4.7218986e-08 -8.7492681e-07 1.659712e-06 -6.4312826e-07 -0.006568097 0 12489100 -0.0065680979 -0.0065680979 4.6580507e-08 -8.5862926e-07 1.6290375e-06 -6.3066668e-07 -0.0065680979 0 12489200 -0.0065680989 -0.0065680989 4.5944311e-08 -8.4275144e-07 1.5991391e-06 -6.1855474e-07 -0.0065680989 0 12489300 -0.0065680998 -0.0065680998 4.5311141e-08 -8.2728028e-07 1.5699936e-06 -6.0677988e-07 -0.0065680998 0 12489400 -0.0065681007 -0.0065681007 4.4681662e-08 -8.1220312e-07 1.5415782e-06 -5.953301e-07 -0.0065681007 0 12489500 -0.0065681016 -0.0065681016 4.4056458e-08 -7.9750783e-07 1.5138711e-06 -5.8419391e-07 -0.0065681016 0 12489600 -0.0065681025 -0.0065681025 4.3436082e-08 -7.8318262e-07 1.4868511e-06 -5.7336027e-07 -0.0065681025 0 12489700 -0.0065681033 -0.0065681033 4.2821016e-08 -7.6921615e-07 1.4604979e-06 -5.6281866e-07 -0.0065681033 0 12489800 -0.0065681042 -0.0065681042 4.2211658e-08 -7.5559751e-07 1.4347915e-06 -5.5255899e-07 -0.0065681042 0 12489900 -0.006568105 -0.006568105 4.1608398e-08 -7.4231612e-07 1.4097129e-06 -5.4257157e-07 -0.006568105 0 12490000 -0.0065681058 -0.0065681058 4.101156e-08 -7.293618e-07 1.3852436e-06 -5.3284711e-07 -0.0065681058 0 12490100 -0.0065681066 -0.0065681066 4.0421427e-08 -7.1672469e-07 1.3613657e-06 -5.2337677e-07 -0.0065681066 0 12490200 -0.0065681074 -0.0065681074 3.9838259e-08 -7.043953e-07 1.338062e-06 -5.1415195e-07 -0.0065681074 0 12490300 -0.0065681082 -0.0065681082 3.9262265e-08 -6.9236443e-07 1.3153157e-06 -5.051645e-07 -0.0065681082 0 12490400 -0.0065681089 -0.0065681089 3.8693615e-08 -6.8062323e-07 1.2931106e-06 -4.9640658e-07 -0.0065681089 0 12490500 -0.0065681097 -0.0065681097 3.8132478e-08 -6.6916313e-07 1.2714312e-06 -4.878706e-07 -0.0065681097 0 12490600 -0.0065681104 -0.0065681104 3.7578962e-08 -6.5797586e-07 1.2502621e-06 -4.7954939e-07 -0.0065681104 0 12490672 -0.0065681109 -0.0065681109 3.7185206e-08 -6.5008546e-07 1.2353282e-06 -4.7368716e-07 -0.0065681109 0 Loop time of 43.7089 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656765690021 -0.00656811089467 -0.0065681109018 Force two-norm initial, final = 5.33407e-05 2.67065e-06 Force max component initial, final = 4.90529e-05 6.49232e-07 Final line search alpha, max atom move = 1 6.49232e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.199 | 39.199 | 39.199 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1123 | 1.1123 | 1.1123 | 0.0 | 2.54 Output | 0.0035026 | 0.0035026 | 0.0035026 | 0.0 | 0.01 Modify | 0.047604 | 0.047604 | 0.047604 | 0.0 | 0.11 Other | | 3.346 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12490672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12490672 -0.0065624293 -0.0065624293 0.0074301907 0.0021323897 -0.0032856544 0.023443837 -0.0065624293 0 12490700 -0.0065624588 -0.0065624588 0.0001311281 -0.00034166773 -0.0012398606 0.0019749127 -0.0065624588 0 12490800 -0.0065624819 -0.0065624819 -6.5444032e-07 -5.8081409e-06 1.4604389e-05 -1.0759569e-05 -0.0065624819 0 12490900 -0.0065625035 -0.0065625035 -5.70201e-07 -6.1976746e-06 1.5523842e-05 -1.1036771e-05 -0.0065625035 0 12491000 -0.0065625239 -0.0065625239 -4.9156424e-07 -5.9768853e-06 1.5040863e-05 -1.053867e-05 -0.0065625239 0 12491100 -0.0065625432 -0.0065625432 -4.1983434e-07 -5.7639075e-06 1.4573379e-05 -1.0068974e-05 -0.0065625432 0 12491200 -0.0065625614 -0.0065625614 -3.5445293e-07 -5.5606662e-06 1.4123347e-05 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-6.5927832e-06 -0.0065626888 0 12492200 -0.0065626997 -0.0065626997 4.5386609e-08 -3.9617985e-06 1.0437104e-05 -6.3391454e-06 -0.0065626997 0 12492300 -0.0065627102 -0.0065627102 6.7290651e-08 -3.8369113e-06 1.0137346e-05 -6.0985631e-06 -0.0065627102 0 12492400 -0.0065627201 -0.0065627201 8.6920279e-08 -3.7171487e-06 9.8481536e-06 -5.8702441e-06 -0.0065627201 0 12492500 -0.0065627297 -0.0065627297 1.0446603e-07 -3.6022584e-06 9.5691063e-06 -5.6534498e-06 -0.0065627297 0 12492600 -0.0065627388 -0.0065627388 1.2010329e-07 -3.4920025e-06 9.2998033e-06 -5.447491e-06 -0.0065627388 0 12492700 -0.0065627475 -0.0065627475 1.3399351e-07 -3.3861566e-06 9.0398613e-06 -5.2517242e-06 -0.0065627475 0 12492800 -0.0065627558 -0.0065627558 1.4628529e-07 -3.2845089e-06 8.7889135e-06 -5.0655487e-06 -0.0065627558 0 12492900 -0.0065627638 -0.0065627638 1.571154e-07 -3.1868596e-06 8.5466089e-06 -4.8884031e-06 -0.0065627638 0 12493000 -0.0065627714 -0.0065627714 1.6660969e-07 -3.0930198e-06 8.312612e-06 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-1.0351156e-06 -0.0065629773 0 12499400 -0.0065629788 -0.0065629788 1.0080558e-07 -7.3569832e-07 2.0561318e-06 -1.0180168e-06 -0.0065629788 0 12499500 -0.0065629802 -0.0065629802 9.9158253e-08 -7.2361794e-07 2.0224456e-06 -1.0013529e-06 -0.0065629802 0 12499600 -0.0065629817 -0.0065629817 9.7546822e-08 -7.118365e-07 1.9895864e-06 -9.8510946e-07 -0.0065629817 0 12499700 -0.0065629831 -0.0065629831 9.5970687e-08 -7.0034475e-07 1.9575293e-06 -9.6927249e-07 -0.0065629831 0 12499800 -0.0065629845 -0.0065629845 9.4429272e-08 -6.8913371e-07 1.92625e-06 -9.538285e-07 -0.0065629845 0 12499900 -0.0065629858 -0.0065629858 9.2921959e-08 -6.7819479e-07 1.8957253e-06 -9.3876464e-07 -0.0065629858 0 12500000 -0.0065629872 -0.0065629872 9.1448126e-08 -6.6751964e-07 1.8659325e-06 -9.2406851e-07 -0.0065629872 0 12500100 -0.0065629885 -0.0065629885 9.0007144e-08 -6.5710025e-07 1.8368499e-06 -9.0972823e-07 -0.0065629885 0 12500200 -0.0065629898 -0.0065629898 8.8598383e-08 -6.4692888e-07 1.8084564e-06 -8.9573239e-07 -0.0065629898 0 12500300 -0.0065629911 -0.0065629911 8.7221206e-08 -6.3699805e-07 1.7807317e-06 -8.8207002e-07 -0.0065629911 0 12500400 -0.0065629924 -0.0065629924 8.5874975e-08 -6.2730057e-07 1.7536561e-06 -8.6873056e-07 -0.0065629924 0 12500500 -0.0065629936 -0.0065629936 8.4559036e-08 -6.1782946e-07 1.7272105e-06 -8.5570389e-07 -0.0065629936 0 12500600 -0.0065629949 -0.0065629949 8.3272777e-08 -6.08578e-07 1.7013766e-06 -8.4298025e-07 -0.0065629949 0 12500672 -0.0065629957 -0.0065629957 8.236467e-08 -6.0204932e-07 1.6831449e-06 -8.340016e-07 -0.0065629957 0 Loop time of 45.4629 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656242925514 -0.00656299572833 -0.00656299574046 Force two-norm initial, final = 6.46499e-05 3.48337e-06 Force max component initial, final = 6.18756e-05 8.93761e-07 Final line search alpha, max atom move = 1 8.93761e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.877 | 40.877 | 40.877 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90361 | 0.90361 | 0.90361 | 0.0 | 1.99 Output | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.05 Modify | 0.051806 | 0.051806 | 0.051806 | 0.0 | 0.11 Other | | 3.606 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12500672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12500672 -0.0065566452 -0.0065566452 0.0083935848 0.00069775257 -0.0023701581 0.02685316 -0.0065566452 0 12500700 -0.0065566832 -0.0065566832 0.00015024465 -0.00068497596 -0.0011198597 0.0022555696 -0.0065566832 0 12500800 -0.0065567131 -0.0065567131 -2.8033999e-07 -4.4551729e-06 1.9187505e-05 -1.5573352e-05 -0.0065567131 0 12500900 -0.006556741 -0.006556741 -1.9134371e-07 -4.2132592e-06 1.9387294e-05 -1.5748066e-05 -0.006556741 0 12501000 -0.0065567674 -0.0065567674 -1.0854112e-07 -4.0454817e-06 1.8761276e-05 -1.5041418e-05 -0.0065567674 0 12501100 -0.0065567923 -0.0065567923 -3.4171048e-08 -3.8857853e-06 1.8158831e-05 -1.4375559e-05 -0.0065567923 0 12501200 -0.0065568159 -0.0065568159 3.2499075e-08 -3.7343808e-06 1.7579972e-05 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-1.8612956e-06 -0.0065573553 0 12508500 -0.0065573579 -0.0065573579 1.9598167e-07 -5.5009563e-07 2.9681039e-06 -1.8300632e-06 -0.0065573579 0 12508600 -0.0065573605 -0.0065573605 1.9228748e-07 -5.4078723e-07 2.9173242e-06 -1.7996745e-06 -0.0065573605 0 12508700 -0.006557363 -0.006557363 1.8868274e-07 -5.3172541e-07 2.8678727e-06 -1.7700991e-06 -0.006557363 0 12508800 -0.0065573655 -0.0065573655 1.8516567e-07 -5.229018e-07 2.8197069e-06 -1.7413081e-06 -0.0065573655 0 12508900 -0.0065573679 -0.0065573679 1.8173448e-07 -5.1430841e-07 2.7727856e-06 -1.7132738e-06 -0.0065573679 0 12509000 -0.0065573703 -0.0065573703 1.7838738e-07 -5.0593753e-07 2.7270694e-06 -1.6859697e-06 -0.0065573703 0 12509100 -0.0065573727 -0.0065573727 1.7512255e-07 -4.9778179e-07 2.68252e-06 -1.6593705e-06 -0.0065573727 0 12509200 -0.0065573751 -0.0065573751 1.7193818e-07 -4.8983408e-07 2.6391005e-06 -1.6334519e-06 -0.0065573751 0 12509300 -0.0065573774 -0.0065573774 1.6883246e-07 -4.820876e-07 2.5967756e-06 -1.6081906e-06 -0.0065573774 0 12509400 -0.0065573797 -0.0065573797 1.6580362e-07 -4.7453577e-07 2.5555109e-06 -1.5835643e-06 -0.0065573797 0 12509500 -0.0065573819 -0.0065573819 1.6284986e-07 -4.6717229e-07 2.5152734e-06 -1.5595515e-06 -0.0065573819 0 12509600 -0.0065573842 -0.0065573842 1.5996943e-07 -4.599911e-07 2.4760313e-06 -1.5361319e-06 -0.0065573842 0 12509700 -0.0065573864 -0.0065573864 1.5716056e-07 -4.5298635e-07 2.4377537e-06 -1.5132857e-06 -0.0065573864 0 12509800 -0.0065573885 -0.0065573885 1.5442156e-07 -4.4615244e-07 2.4004111e-06 -1.490994e-06 -0.0065573885 0 12509900 -0.0065573907 -0.0065573907 1.5175069e-07 -4.3948397e-07 2.3639748e-06 -1.4692388e-06 -0.0065573907 0 12510000 -0.0065573928 -0.0065573928 1.4914627e-07 -4.3297573e-07 2.3284171e-06 -1.4480026e-06 -0.0065573928 0 12510100 -0.0065573949 -0.0065573949 1.4660666e-07 -4.2662272e-07 2.2937114e-06 -1.4272687e-06 -0.0065573949 0 12510200 -0.0065573969 -0.0065573969 1.4413022e-07 -4.2042011e-07 2.2598319e-06 -1.4070211e-06 -0.0065573969 0 12510300 -0.006557399 -0.006557399 1.4171537e-07 -4.1436324e-07 2.2267537e-06 -1.3872444e-06 -0.006557399 0 12510400 -0.006557401 -0.006557401 1.3936051e-07 -4.0844766e-07 2.1944528e-06 -1.3679236e-06 -0.006557401 0 12510500 -0.0065574029 -0.0065574029 1.3706411e-07 -4.0266905e-07 2.1629061e-06 -1.3490447e-06 -0.0065574029 0 12510600 -0.0065574049 -0.0065574049 1.3482466e-07 -3.9702325e-07 2.132091e-06 -1.3305938e-06 -0.0065574049 0 12510672 -0.0065574063 -0.0065574063 1.3324668e-07 -3.9303825e-07 2.1103451e-06 -1.3175668e-06 -0.0065574063 0 Loop time of 46.2957 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655664519566 -0.00655740627253 -0.00655740629181 Force two-norm initial, final = 7.33991e-05 4.39102e-06 Force max component initial, final = 7.09053e-05 1.11333e-06 Final line search alpha, max atom move = 1 1.11333e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.688 | 41.688 | 41.688 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2045 | 1.2045 | 1.2045 | 0.0 | 2.60 Output | 0.044582 | 0.044582 | 0.044582 | 0.0 | 0.10 Modify | 0.011018 | 0.011018 | 0.011018 | 0.0 | 0.02 Other | | 3.348 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12510672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12510672 -0.0065508702 -0.0065508702 0.0087568358 -0.00050664521 -0.0016121816 0.028389334 -0.0065508702 0 12510700 -0.0065509126 -0.0065509126 0.00015905082 -0.00091528454 -0.0009830286 0.0023754656 -0.0065509126 0 12510800 -0.0065509462 -0.0065509462 3.3818969e-07 -1.3475969e-06 2.1681347e-05 -1.9319181e-05 -0.0065509462 0 12510900 -0.0065509776 -0.0065509776 4.1273804e-07 -7.3488819e-07 2.1345377e-05 -1.9372275e-05 -0.0065509776 0 12511000 -0.0065510073 -0.0065510073 4.8180149e-07 -6.8082807e-07 2.0642062e-05 -1.8515829e-05 -0.0065510073 0 12511100 -0.0065510354 -0.0065510354 5.4228947e-07 -6.3153044e-07 1.9967331e-05 -1.7708932e-05 -0.0065510354 0 12511200 -0.006551062 -0.006551062 5.9500181e-07 -5.8614758e-07 1.9319778e-05 -1.6948625e-05 -0.006551062 0 12511300 -0.0065510873 -0.0065510873 6.4066994e-07 -5.4436031e-07 1.8698148e-05 -1.6231778e-05 -0.0065510873 0 12511400 -0.0065511112 -0.0065511112 6.7996107e-07 -5.0587686e-07 1.8101251e-05 -1.5555491e-05 -0.0065511112 0 12511500 -0.006551134 -0.006551134 7.1348382e-07 -4.704297e-07 1.752796e-05 -1.4917079e-05 -0.006551134 0 12511600 -0.0065511556 -0.0065511556 7.4179332e-07 -4.3777346e-07 1.6977209e-05 -1.4314056e-05 -0.0065511556 0 12511700 -0.0065511762 -0.0065511762 7.6539582e-07 -4.0768303e-07 1.6447984e-05 -1.3744113e-05 -0.0065511762 0 12511800 -0.0065511958 -0.0065511958 7.8475297e-07 -3.7995183e-07 1.5939324e-05 -1.3205113e-05 -0.0065511958 0 12511900 -0.0065512145 -0.0065512145 8.002856e-07 -3.5439032e-07 1.5450316e-05 -1.2695068e-05 -0.0065512145 0 12512000 -0.0065512324 -0.0065512324 8.1237735e-07 -3.3082442e-07 1.4980093e-05 -1.2212137e-05 -0.0065512324 0 12512100 -0.0065512494 -0.0065512494 8.2137781e-07 -3.0909435e-07 1.4527833e-05 -1.1754605e-05 -0.0065512494 0 12512200 -0.0065512657 -0.0065512657 8.2760544e-07 -2.8905332e-07 1.4092751e-05 -1.1320882e-05 -0.0065512657 0 12512300 -0.0065512813 -0.0065512813 8.3135035e-07 -2.7056655e-07 1.3674105e-05 -1.0909487e-05 -0.0065512813 0 12512400 -0.0065512962 -0.0065512962 8.3287661e-07 -2.5351018e-07 1.3271185e-05 -1.0519045e-05 -0.0065512962 0 12512500 -0.0065513105 -0.0065513105 8.3242462e-07 -2.3777039e-07 1.2883318e-05 -1.0148274e-05 -0.0065513105 0 12512600 -0.0065513243 -0.0065513243 8.3021306e-07 -2.2324261e-07 1.2509863e-05 -9.7959809e-06 -0.0065513243 0 12512700 -0.0065513375 -0.0065513375 8.2644081e-07 -2.0983067e-07 1.2150208e-05 -9.4610547e-06 -0.0065513375 0 12512800 -0.0065513501 -0.0065513501 8.2128865e-07 -1.9744618e-07 1.1803772e-05 -9.1424596e-06 -0.0065513501 0 12512900 -0.0065513623 -0.0065513623 8.1492077e-07 -1.8600788e-07 1.147e-05 -8.8392298e-06 -0.0065513623 0 12513000 -0.0065513741 -0.0065513741 8.0748629e-07 -1.7544101e-07 1.1148364e-05 -8.5504641e-06 -0.0065513741 0 12513100 -0.0065513854 -0.0065513854 7.9912049e-07 -1.6567681e-07 1.083836e-05 -8.2753218e-06 -0.0065513854 0 12513200 -0.0065513963 -0.0065513963 7.8994604e-07 -1.5665206e-07 1.0539508e-05 -8.0130175e-06 -0.0065513963 0 12513300 -0.0065514068 -0.0065514068 7.8007408e-07 -1.4830854e-07 1.0251348e-05 -7.7628175e-06 -0.0065514068 0 12513400 -0.006551417 -0.006551417 7.696052e-07 -1.4059273e-07 9.9734443e-06 -7.524036e-06 -0.006551417 0 12513500 -0.0065514268 -0.0065514268 7.5863042e-07 -1.3345533e-07 9.7053784e-06 -7.2960319e-06 -0.0065514268 0 12513600 -0.0065514363 -0.0065514363 7.4723193e-07 -1.2685102e-07 9.4467519e-06 -7.0782051e-06 -0.0065514363 0 12513700 -0.0065514456 -0.0065514456 7.3548396e-07 -1.2073802e-07 9.1971839e-06 -6.869994e-06 -0.0065514456 0 12513800 -0.0065514545 -0.0065514545 7.2345338e-07 -1.150779e-07 8.9563108e-06 -6.6708728e-06 -0.0065514545 0 12513900 -0.0065514631 -0.0065514631 7.1120041e-07 -1.0983529e-07 8.7237852e-06 -6.4803487e-06 -0.0065514631 0 12514000 -0.0065514715 -0.0065514715 6.987792e-07 -1.0497758e-07 8.4992749e-06 -6.2979597e-06 -0.0065514715 0 12514100 -0.0065514797 -0.0065514797 6.8623832e-07 -1.0047476e-07 8.2824624e-06 -6.1232727e-06 -0.0065514797 0 12514200 -0.0065514876 -0.0065514876 6.7362129e-07 -9.6299201e-08 8.0730444e-06 -5.9558813e-06 -0.0065514876 0 12514300 -0.0065514953 -0.0065514953 6.6096703e-07 -9.2425419e-08 7.8707304e-06 -5.7954039e-06 -0.0065514953 0 12514400 -0.0065515028 -0.0065515028 6.4831025e-07 -8.8829981e-08 7.6752429e-06 -5.6414822e-06 -0.0065515028 0 12514500 -0.00655151 -0.00655151 6.3568186e-07 -8.5491255e-08 7.4863162e-06 -5.4937794e-06 -0.00655151 0 12514600 -0.0065515171 -0.0065515171 6.2310925e-07 -8.2389341e-08 7.3036962e-06 -5.3519791e-06 -0.0065515171 0 12514700 -0.006551524 -0.006551524 6.106167e-07 -7.9505872e-08 7.1271394e-06 -5.2157835e-06 -0.006551524 0 12514800 -0.0065515308 -0.0065515308 5.9822556e-07 -7.6823971e-08 6.9564131e-06 -5.0849125e-06 -0.0065515308 0 12514900 -0.0065515374 -0.0065515374 5.8595461e-07 -7.4328021e-08 6.7912942e-06 -4.9591024e-06 -0.0065515374 0 12515000 -0.0065515438 -0.0065515438 5.7382024e-07 -7.2003674e-08 6.6315691e-06 -4.8381048e-06 -0.0065515438 0 12515100 -0.00655155 -0.00655155 5.6183668e-07 -6.9837676e-08 6.4770333e-06 -4.7216856e-06 -0.00655155 0 12515200 -0.0065515562 -0.0065515562 5.5001622e-07 -6.781783e-08 6.3274907e-06 -4.6096242e-06 -0.0065515562 0 12515300 -0.0065515621 -0.0065515621 5.383694e-07 -6.5932868e-08 6.1827536e-06 -4.5017126e-06 -0.0065515621 0 12515400 -0.006551568 -0.006551568 5.2690512e-07 -6.417244e-08 6.042642e-06 -4.3977542e-06 -0.006551568 0 12515500 -0.0065515737 -0.0065515737 5.1563087e-07 -6.2526953e-08 5.9069833e-06 -4.2975637e-06 -0.0065515737 0 12515600 -0.0065515793 -0.0065515793 5.0455283e-07 -6.098761e-08 5.7756121e-06 -4.200966e-06 -0.0065515793 0 12515700 -0.0065515848 -0.0065515848 4.93676e-07 -5.9546252e-08 5.6483699e-06 -4.1077956e-06 -0.0065515848 0 12515800 -0.0065515902 -0.0065515902 4.8300432e-07 -5.8195397e-08 5.5251045e-06 -4.0178962e-06 -0.0065515902 0 12515900 -0.0065515955 -0.0065515955 4.7254077e-07 -5.6928113e-08 5.40567e-06 -3.9311196e-06 -0.0065515955 0 12516000 -0.0065516006 -0.0065516006 4.6228749e-07 -5.5738022e-08 5.2899265e-06 -3.847326e-06 -0.0065516006 0 12516100 -0.0065516057 -0.0065516057 4.5224586e-07 -5.4619241e-08 5.1777397e-06 -3.7663828e-06 -0.0065516057 0 12516200 -0.0065516107 -0.0065516107 4.4241655e-07 -5.3566337e-08 5.0689806e-06 -3.6881646e-06 -0.0065516107 0 12516300 -0.0065516155 -0.0065516155 4.3279964e-07 -5.2574308e-08 4.9635255e-06 -3.6125523e-06 -0.0065516155 0 12516400 -0.0065516203 -0.0065516203 4.2339465e-07 -5.1638535e-08 4.8612558e-06 -3.5394333e-06 -0.0065516203 0 12516500 -0.006551625 -0.006551625 4.1420063e-07 -5.0754757e-08 4.7620574e-06 -3.4687007e-06 -0.006551625 0 12516600 -0.0065516297 -0.0065516297 4.052162e-07 -4.9919038e-08 4.6658207e-06 -3.4002531e-06 -0.0065516297 0 12516700 -0.0065516342 -0.0065516342 3.9643961e-07 -4.9127747e-08 4.5724408e-06 -3.3339942e-06 -0.0065516342 0 12516800 -0.0065516387 -0.0065516387 3.8786877e-07 -4.8377558e-08 4.4818164e-06 -3.2698326e-06 -0.0065516387 0 12516900 -0.0065516431 -0.0065516431 3.795013e-07 -4.7665377e-08 4.3938507e-06 -3.2076815e-06 -0.0065516431 0 12517000 -0.0065516474 -0.0065516474 3.7133459e-07 -4.6988345e-08 4.3084504e-06 -3.1474583e-06 -0.0065516474 0 12517100 -0.0065516516 -0.0065516516 3.633658e-07 -4.6343843e-08 4.225526e-06 -3.0890847e-06 -0.0065516516 0 12517200 -0.0065516558 -0.0065516558 3.5559187e-07 -4.5729459e-08 4.1449912e-06 -3.0324861e-06 -0.0065516558 0 12517300 -0.0065516599 -0.0065516599 3.4800966e-07 -4.514294e-08 4.0667633e-06 -2.9775914e-06 -0.0065516599 0 12517400 -0.006551664 -0.006551664 3.4061584e-07 -4.4582237e-08 3.9907628e-06 -2.9243331e-06 -0.006551664 0 12517500 -0.0065516679 -0.0065516679 3.3340699e-07 -4.4045434e-08 3.9169132e-06 -2.8726468e-06 -0.0065516679 0 12517600 -0.0065516719 -0.0065516719 3.2637961e-07 -4.353078e-08 3.8451408e-06 -2.8224712e-06 -0.0065516719 0 12517700 -0.0065516757 -0.0065516757 3.1953012e-07 -4.303666e-08 3.775375e-06 -2.773748e-06 -0.0065516757 0 12517800 -0.0065516795 -0.0065516795 3.1285489e-07 -4.2561569e-08 3.7075476e-06 -2.7264214e-06 -0.0065516795 0 12517900 -0.0065516833 -0.0065516833 3.0635026e-07 -4.2104145e-08 3.6415932e-06 -2.6804383e-06 -0.0065516833 0 12518000 -0.006551687 -0.006551687 3.0001253e-07 -4.1663105e-08 3.5774488e-06 -2.6357481e-06 -0.006551687 0 12518100 -0.0065516907 -0.0065516907 2.9383802e-07 -4.1237275e-08 3.5150537e-06 -2.5923024e-06 -0.0065516907 0 12518200 -0.0065516943 -0.0065516943 2.8782303e-07 -4.0825569e-08 3.4543496e-06 -2.550055e-06 -0.0065516943 0 12518300 -0.0065516978 -0.0065516978 2.8196385e-07 -4.0427015e-08 3.3952804e-06 -2.5089618e-06 -0.0065516978 0 12518400 -0.0065517013 -0.0065517013 2.7625683e-07 -4.004066e-08 3.3377918e-06 -2.4689807e-06 -0.0065517013 0 12518500 -0.0065517048 -0.0065517048 2.7069832e-07 -3.9665673e-08 3.281832e-06 -2.4300714e-06 -0.0065517048 0 12518600 -0.0065517082 -0.0065517082 2.652847e-07 -3.9301264e-08 3.2273508e-06 -2.3921954e-06 -0.0065517082 0 12518700 -0.0065517116 -0.0065517116 2.6001241e-07 -3.8946704e-08 3.1742998e-06 -2.3553159e-06 -0.0065517116 0 12518800 -0.0065517149 -0.0065517149 2.548779e-07 -3.8601343e-08 3.1226327e-06 -2.3193976e-06 -0.0065517149 0 12518900 -0.0065517182 -0.0065517182 2.4987768e-07 -3.8264554e-08 3.0723045e-06 -2.2844069e-06 -0.0065517182 0 12519000 -0.0065517214 -0.0065517214 2.4500833e-07 -3.7935774e-08 3.0232721e-06 -2.2503114e-06 -0.0065517214 0 12519100 -0.0065517246 -0.0065517246 2.4026646e-07 -3.761449e-08 2.9754941e-06 -2.2170802e-06 -0.0065517246 0 12519200 -0.0065517278 -0.0065517278 2.3564876e-07 -3.7300195e-08 2.9289302e-06 -2.1846837e-06 -0.0065517278 0 12519300 -0.0065517309 -0.0065517309 2.3115196e-07 -3.6992469e-08 2.8835418e-06 -2.1530935e-06 -0.0065517309 0 12519400 -0.006551734 -0.006551734 2.2677285e-07 -3.6690888e-08 2.8392918e-06 -2.1222824e-06 -0.006551734 0 12519500 -0.006551737 -0.006551737 2.2250828e-07 -3.6395087e-08 2.7961443e-06 -2.0922243e-06 -0.006551737 0 12519600 -0.00655174 -0.00655174 2.1835521e-07 -3.6104706e-08 2.7540645e-06 -2.0628942e-06 -0.00655174 0 12519700 -0.006551743 -0.006551743 2.1431059e-07 -3.5819436e-08 2.7130193e-06 -2.0342681e-06 -0.006551743 0 12519800 -0.0065517459 -0.0065517459 2.1037149e-07 -3.5538974e-08 2.6729763e-06 -2.0063229e-06 -0.0065517459 0 12519900 -0.0065517488 -0.0065517488 2.0653503e-07 -3.5263047e-08 2.6339046e-06 -1.9790364e-06 -0.0065517488 0 12520000 -0.0065517517 -0.0065517517 2.0279839e-07 -3.4991405e-08 2.5957741e-06 -1.9523876e-06 -0.0065517517 0 12520100 -0.0065517546 -0.0065517546 1.9915883e-07 -3.4723821e-08 2.5585561e-06 -1.9263558e-06 -0.0065517546 0 12520200 -0.0065517574 -0.0065517574 1.9561366e-07 -3.4460068e-08 2.5222227e-06 -1.9009216e-06 -0.0065517574 0 12520300 -0.0065517602 -0.0065517602 1.9216027e-07 -3.4199959e-08 2.4867468e-06 -1.876066e-06 -0.0065517602 0 12520400 -0.0065517629 -0.0065517629 1.887961e-07 -3.394331e-08 2.4521027e-06 -1.8517711e-06 -0.0065517629 0 12520500 -0.0065517656 -0.0065517656 1.8551865e-07 -3.3689966e-08 2.4182651e-06 -1.8280192e-06 -0.0065517656 0 12520600 -0.0065517683 -0.0065517683 1.8232552e-07 -3.3439753e-08 2.38521e-06 -1.8047937e-06 -0.0065517683 0 12520672 -0.0065517702 -0.0065517702 1.8007733e-07 -3.3261475e-08 2.3618817e-06 -1.7883882e-06 -0.0065517702 0 Loop time of 46.3892 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655087021987 -0.00655177021153 -0.00655177023809 Force two-norm initial, final = 7.74757e-05 5.1533e-06 Force max component initial, final = 7.50003e-05 1.27006e-06 Final line search alpha, max atom move = 1 1.27006e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.895 | 41.895 | 41.895 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3796 | 1.3796 | 1.3796 | 0.0 | 2.97 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.064403 | 0.064403 | 0.064403 | 0.0 | 0.14 Other | | 3.026 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12520672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12520672 -0.0065454484 -0.0065454484 0.0086031899 -0.0013817957 -0.0010339952 0.02822536 -0.0065454484 0 12520700 -0.0065454905 -0.0065454905 0.0001584681 -0.0010323634 -0.0008449991 0.0023527668 -0.0065454905 0 12520800 -0.0065455241 -0.0065455241 1.0570879e-06 2.3156308e-06 2.201276e-05 -2.1157127e-05 -0.0065455241 0 12520900 -0.0065455556 -0.0065455556 1.1027348e-06 3.0837525e-06 2.134936e-05 -2.1124908e-05 -0.0065455556 0 12521000 -0.0065455854 -0.0065455854 1.1446332e-06 3.0058018e-06 2.0642736e-05 -2.0214638e-05 -0.0065455854 0 12521100 -0.0065456137 -0.0065456137 1.179159e-06 2.9281167e-06 1.9965906e-05 -1.9356546e-05 -0.0065456137 0 12521200 -0.0065456405 -0.0065456405 1.2070566e-06 2.8520443e-06 1.931663e-05 -1.8547504e-05 -0.0065456405 0 12521300 -0.006545666 -0.006545666 1.2290044e-06 2.7776243e-06 1.8693618e-05 -1.7784229e-05 -0.006545666 0 12521400 -0.0065456902 -0.0065456902 1.2456194e-06 2.7048831e-06 1.8095652e-05 -1.7063677e-05 -0.0065456902 0 12521500 -0.0065457132 -0.0065457132 1.2574617e-06 2.6338384e-06 1.7521579e-05 -1.6383032e-05 -0.0065457132 0 12521600 -0.0065457352 -0.0065457352 1.2650405e-06 2.5645003e-06 1.6970306e-05 -1.5739685e-05 -0.0065457352 0 12521700 -0.0065457561 -0.0065457561 1.2688179e-06 2.496872e-06 1.6440796e-05 -1.5131215e-05 -0.0065457561 0 12521800 -0.0065457761 -0.0065457761 1.2692134e-06 2.4309507e-06 1.5932068e-05 -1.4555378e-05 -0.0065457761 0 12521900 -0.0065457952 -0.0065457952 1.2666077e-06 2.3667284e-06 1.5443187e-05 -1.4010093e-05 -0.0065457952 0 12522000 -0.0065458135 -0.0065458135 1.2613462e-06 2.3041927e-06 1.497327e-05 -1.3493424e-05 -0.0065458135 0 12522100 -0.006545831 -0.006545831 1.2537419e-06 2.2433272e-06 1.4521476e-05 -1.3003578e-05 -0.006545831 0 12522200 -0.0065458478 -0.0065458478 1.2440784e-06 2.184112e-06 1.4087006e-05 -1.2538883e-05 -0.0065458478 0 12522300 -0.0065458639 -0.0065458639 1.2326127e-06 2.1265244e-06 1.3669102e-05 -1.2097788e-05 -0.0065458639 0 12522400 -0.0065458793 -0.0065458793 1.2195771e-06 2.0705393e-06 1.3267041e-05 -1.1678849e-05 -0.0065458793 0 12522500 -0.0065458942 -0.0065458942 1.2051819e-06 2.0161294e-06 1.2880138e-05 -1.1280721e-05 -0.0065458942 0 12522600 -0.0065459084 -0.0065459084 1.1896171e-06 1.9632658e-06 1.2507739e-05 -1.0902153e-05 -0.0065459084 0 12522700 -0.0065459222 -0.0065459222 1.1730543e-06 1.9119181e-06 1.2149223e-05 -1.0541979e-05 -0.0065459222 0 12522800 -0.0065459354 -0.0065459354 1.1556481e-06 1.8620548e-06 1.1803999e-05 -1.019911e-05 -0.0065459354 0 12522900 -0.0065459482 -0.0065459482 1.1375381e-06 1.8136436e-06 1.1471504e-05 -9.8725328e-06 -0.0065459482 0 12523000 -0.0065459605 -0.0065459605 1.1188497e-06 1.7666512e-06 1.1151199e-05 -9.5613011e-06 -0.0065459605 0 12523100 -0.0065459725 -0.0065459725 1.0996958e-06 1.7210443e-06 1.0842574e-05 -9.2645312e-06 -0.0065459725 0 12523200 -0.006545984 -0.006545984 1.0801777e-06 1.6767889e-06 1.0545142e-05 -8.9813977e-06 -0.006545984 0 12523300 -0.0065459952 -0.0065459952 1.0603861e-06 1.6338509e-06 1.0258437e-05 -8.7111292e-06 -0.0065459952 0 12523400 -0.006546006 -0.006546006 1.0404024e-06 1.5921965e-06 9.9820154e-06 -8.4530047e-06 -0.006546006 0 12523500 -0.0065460164 -0.0065460164 1.0202991e-06 1.5517915e-06 9.7154549e-06 -8.2063492e-06 -0.0065460164 0 12523600 -0.0065460266 -0.0065460266 1.0001408e-06 1.5126022e-06 9.4583515e-06 -7.9705313e-06 -0.0065460266 0 12523700 -0.0065460365 -0.0065460365 9.7998519e-07 1.4745952e-06 9.2103199e-06 -7.7449595e-06 -0.0065460365 0 12523800 -0.006546046 -0.006546046 9.5988316e-07 1.4377372e-06 8.9709922e-06 -7.5290799e-06 -0.006546046 0 12523900 -0.0065460554 -0.0065460554 9.3987987e-07 1.4019956e-06 8.7400169e-06 -7.322373e-06 -0.0065460554 0 12524000 -0.0065460644 -0.0065460644 9.2001504e-07 1.3673382e-06 8.5170586e-06 -7.1243517e-06 -0.0065460644 0 12524100 -0.0065460733 -0.0065460733 9.0032359e-07 1.3337332e-06 8.3017965e-06 -6.9345589e-06 -0.0065460733 0 12524200 -0.0065460818 -0.0065460818 8.8083599e-07 1.3011494e-06 8.0939242e-06 -6.7525657e-06 -0.0065460818 0 12524300 -0.0065460902 -0.0065460902 8.6157876e-07 1.2695564e-06 7.8931488e-06 -6.5779689e-06 -0.0065460902 0 12524400 -0.0065460984 -0.0065460984 8.425748e-07 1.2389242e-06 7.6991902e-06 -6.41039e-06 -0.0065460984 0 12524500 -0.0065461064 -0.0065461064 8.2384376e-07 1.2092235e-06 7.5117806e-06 -6.2494728e-06 -0.0065461064 0 12524600 -0.0065461142 -0.0065461142 8.0540234e-07 1.1804256e-06 7.3306639e-06 -6.0948825e-06 -0.0065461142 0 12524700 -0.0065461218 -0.0065461218 7.872646e-07 1.1525028e-06 7.155595e-06 -5.946304e-06 -0.0065461218 0 12524800 -0.0065461292 -0.0065461292 7.6944219e-07 1.1254276e-06 6.9863394e-06 -5.8034404e-06 -0.0065461292 0 12524900 -0.0065461365 -0.0065461365 7.5194463e-07 1.0991735e-06 6.8226727e-06 -5.6660123e-06 -0.0065461365 0 12525000 -0.0065461436 -0.0065461436 7.347795e-07 1.0737147e-06 6.66438e-06 -5.5337562e-06 -0.0065461436 0 12525100 -0.0065461506 -0.0065461506 7.1795262e-07 1.0490259e-06 6.5112558e-06 -5.4064238e-06 -0.0065461506 0 12525200 -0.0065461574 -0.0065461574 7.014683e-07 1.0250827e-06 6.3631029e-06 -5.2837807e-06 -0.0065461574 0 12525300 -0.0065461641 -0.0065461641 6.8532942e-07 1.0018612e-06 6.2197328e-06 -5.1656058e-06 -0.0065461641 0 12525400 -0.0065461706 -0.0065461706 6.6953763e-07 9.7933834e-07 6.0809647e-06 -5.0516902e-06 -0.0065461706 0 12525500 -0.0065461771 -0.0065461771 6.5409348e-07 9.5749158e-07 5.9466256e-06 -4.9418367e-06 -0.0065461771 0 12525600 -0.0065461834 -0.0065461834 6.3899654e-07 9.3629915e-07 5.8165494e-06 -4.8358589e-06 -0.0065461834 0 12525700 -0.0065461896 -0.0065461896 6.2424551e-07 9.1573989e-07 5.6905771e-06 -4.7335804e-06 -0.0065461896 0 12525800 -0.0065461956 -0.0065461956 6.0983832e-07 8.9579328e-07 5.5685562e-06 -4.6348345e-06 -0.0065461956 0 12525900 -0.0065462016 -0.0065462016 5.957722e-07 8.7643942e-07 5.4503406e-06 -4.5394634e-06 -0.0065462016 0 12526000 -0.0065462075 -0.0065462075 5.8204384e-07 8.5765906e-07 5.3357902e-06 -4.4473177e-06 -0.0065462075 0 12526100 -0.0065462132 -0.0065462132 5.6864938e-07 8.3943352e-07 5.2247703e-06 -4.3582557e-06 -0.0065462132 0 12526200 -0.0065462189 -0.0065462189 5.555845e-07 8.2174471e-07 5.1171522e-06 -4.2721434e-06 -0.0065462189 0 12526300 -0.0065462245 -0.0065462245 5.4284454e-07 8.0457512e-07 5.0128119e-06 -4.1888534e-06 -0.0065462245 0 12526400 -0.00654623 -0.00654623 5.3042447e-07 7.8790781e-07 4.9116309e-06 -4.1082653e-06 -0.00654623 0 12526500 -0.0065462354 -0.0065462354 5.1831901e-07 7.7172638e-07 4.8134951e-06 -4.0302645e-06 -0.0065462354 0 12526600 -0.0065462407 -0.0065462407 5.065226e-07 7.5601494e-07 4.7182951e-06 -3.9547423e-06 -0.0065462407 0 12526700 -0.0065462459 -0.0065462459 4.9502958e-07 7.4075818e-07 4.625926e-06 -3.8815955e-06 -0.0065462459 0 12526800 -0.0065462511 -0.0065462511 4.8383406e-07 7.2594123e-07 4.5362869e-06 -3.810726e-06 -0.0065462511 0 12526900 -0.0065462561 -0.0065462561 4.7293004e-07 7.1154974e-07 4.449281e-06 -3.7420407e-06 -0.0065462561 0 12527000 -0.0065462611 -0.0065462611 4.6231143e-07 6.9756981e-07 4.3648153e-06 -3.6754508e-06 -0.0065462611 0 12527100 -0.0065462661 -0.0065462661 4.5197213e-07 6.8398807e-07 4.2828004e-06 -3.6108721e-06 -0.0065462661 0 12527200 -0.0065462709 -0.0065462709 4.4190592e-07 6.707915e-07 4.2031506e-06 -3.5482243e-06 -0.0065462709 0 12527300 -0.0065462757 -0.0065462757 4.3210661e-07 6.5796759e-07 4.1257833e-06 -3.4874311e-06 -0.0065462757 0 12527400 -0.0065462804 -0.0065462804 4.22568e-07 6.4550422e-07 4.0506193e-06 -3.4284195e-06 -0.0065462804 0 12527500 -0.0065462851 -0.0065462851 4.132839e-07 6.3338968e-07 3.9775824e-06 -3.3711204e-06 -0.0065462851 0 12527600 -0.0065462897 -0.0065462897 4.0424817e-07 6.2161269e-07 3.9065994e-06 -3.3154676e-06 -0.0065462897 0 12527700 -0.0065462942 -0.0065462942 3.9545468e-07 6.1016228e-07 3.8375999e-06 -3.2613981e-06 -0.0065462942 0 12527800 -0.0065462987 -0.0065462987 3.8689739e-07 5.9902792e-07 3.7705161e-06 -3.2088519e-06 -0.0065462987 0 12527900 -0.0065463032 -0.0065463032 3.7857032e-07 5.8819942e-07 3.7052831e-06 -3.1577715e-06 -0.0065463032 0 12528000 -0.0065463075 -0.0065463075 3.7046756e-07 5.7766692e-07 3.641838e-06 -3.1081022e-06 -0.0065463075 0 12528100 -0.0065463118 -0.0065463118 3.6258328e-07 5.6742091e-07 3.5801207e-06 -3.0597918e-06 -0.0065463118 0 12528200 -0.0065463161 -0.0065463161 3.5491174e-07 5.5745218e-07 3.5200733e-06 -3.0127903e-06 -0.0065463161 0 12528300 -0.0065463203 -0.0065463203 3.4744731e-07 5.4775189e-07 3.46164e-06 -2.9670499e-06 -0.0065463203 0 12528400 -0.0065463245 -0.0065463245 3.4018442e-07 5.3831144e-07 3.404767e-06 -2.9225251e-06 -0.0065463245 0 12528500 -0.0065463286 -0.0065463286 3.3311766e-07 5.2912256e-07 3.3494027e-06 -2.8791723e-06 -0.0065463286 0 12528600 -0.0065463326 -0.0065463326 3.2624167e-07 5.2017726e-07 3.2954975e-06 -2.8369497e-06 -0.0065463326 0 12528700 -0.0065463367 -0.0065463367 3.1955124e-07 5.114678e-07 3.2430033e-06 -2.7958174e-06 -0.0065463367 0 12528800 -0.0065463406 -0.0065463406 3.1304123e-07 5.0298673e-07 3.1918742e-06 -2.7557372e-06 -0.0065463406 0 12528900 -0.0065463446 -0.0065463446 3.0670667e-07 4.9472685e-07 3.1420656e-06 -2.7166725e-06 -0.0065463446 0 12529000 -0.0065463484 -0.0065463484 3.0054264e-07 4.866812e-07 3.0935349e-06 -2.6785882e-06 -0.0065463484 0 12529100 -0.0065463523 -0.0065463523 2.9454437e-07 4.7884306e-07 3.0462409e-06 -2.6414509e-06 -0.0065463523 0 12529200 -0.0065463561 -0.0065463561 2.887072e-07 4.7120594e-07 3.0001439e-06 -2.6052282e-06 -0.0065463561 0 12529300 -0.0065463598 -0.0065463598 2.8302658e-07 4.6376357e-07 2.9552056e-06 -2.5698894e-06 -0.0065463598 0 12529400 -0.0065463635 -0.0065463635 2.7749806e-07 4.5650991e-07 2.9113892e-06 -2.5354049e-06 -0.0065463635 0 12529500 -0.0065463672 -0.0065463672 2.7211731e-07 4.4943907e-07 2.8686591e-06 -2.5017463e-06 -0.0065463672 0 12529600 -0.0065463709 -0.0065463709 2.6688011e-07 4.4254544e-07 2.8269812e-06 -2.4688863e-06 -0.0065463709 0 12529700 -0.0065463745 -0.0065463745 2.6178237e-07 4.3582355e-07 2.7863225e-06 -2.4367989e-06 -0.0065463745 0 12529800 -0.006546378 -0.006546378 2.5682008e-07 4.2926812e-07 2.7466511e-06 -2.405459e-06 -0.006546378 0 12529900 -0.0065463816 -0.0065463816 2.5198934e-07 4.2287406e-07 2.7079363e-06 -2.3748424e-06 -0.0065463816 0 12530000 -0.006546385 -0.006546385 2.4728637e-07 4.1663646e-07 2.6701487e-06 -2.344926e-06 -0.006546385 0 12530100 -0.0065463885 -0.0065463885 2.4270748e-07 4.1055055e-07 2.6332595e-06 -2.3156876e-06 -0.0065463885 0 12530200 -0.0065463919 -0.0065463919 2.3824908e-07 4.0461174e-07 2.5972413e-06 -2.2871058e-06 -0.0065463919 0 12530300 -0.0065463953 -0.0065463953 2.3390771e-07 3.9881559e-07 2.5620676e-06 -2.2591601e-06 -0.0065463953 0 12530400 -0.0065463987 -0.0065463987 2.2967996e-07 3.9315783e-07 2.5277127e-06 -2.2318306e-06 -0.0065463987 0 12530500 -0.006546402 -0.006546402 2.2556255e-07 3.8763429e-07 2.4941518e-06 -2.2050985e-06 -0.006546402 0 12530600 -0.0065464053 -0.0065464053 2.2155228e-07 3.8224097e-07 2.4613612e-06 -2.1789453e-06 -0.0065464053 0 12530672 -0.0065464077 -0.0065464077 2.1872948e-07 3.7843623e-07 2.4382159e-06 -2.1604637e-06 -0.0065464077 0 Loop time of 46.4031 on 1 procs for 10000 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654544840656 -0.00654640761953 -0.00654640765209 Force two-norm initial, final = 7.71054e-05 5.70608e-06 Force max component initial, final = 7.46085e-05 1.35808e-06 Final line search alpha, max atom move = 1 1.35808e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.29 | 42.29 | 42.29 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96115 | 0.96115 | 0.96115 | 0.0 | 2.07 Output | 0.019812 | 0.019812 | 0.019812 | 0.0 | 0.04 Modify | 0.027313 | 0.027313 | 0.027313 | 0.0 | 0.06 Other | | 3.105 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12530672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12530672 -0.0065405774 -0.0065405774 0.0080677586 -0.001912709 -0.00062085497 0.02673684 -0.0065405774 0 12530700 -0.0065406154 -0.0065406154 0.00015051055 -0.0010547534 -0.00071525711 0.0022215421 -0.0065406154 0 12530800 -0.0065406462 -0.0065406462 1.7094559e-06 5.4763556e-06 2.0733301e-05 -2.1081288e-05 -0.0065406462 0 12530900 -0.0065406752 -0.0065406752 1.7216403e-06 6.2618005e-06 1.9920168e-05 -2.1017047e-05 -0.0065406752 0 12531000 -0.0065407026 -0.0065407026 1.7321804e-06 6.0737016e-06 1.9266506e-05 -2.0143666e-05 -0.0065407026 0 12531100 -0.0065407287 -0.0065407287 1.7373024e-06 5.890456e-06 1.8640796e-05 -1.9319345e-05 -0.0065407287 0 12531200 -0.0065407535 -0.0065407535 1.7376123e-06 5.7135574e-06 1.8040465e-05 -1.8541185e-05 -0.0065407535 0 12531300 -0.0065407772 -0.0065407772 1.7336614e-06 5.5427938e-06 1.7464329e-05 -1.7806138e-05 -0.0065407772 0 12531400 -0.0065407997 -0.0065407997 1.7259489e-06 5.3779549e-06 1.6911272e-05 -1.711138e-05 -0.0065407997 0 12531500 -0.0065408212 -0.0065408212 1.7149264e-06 5.2188361e-06 1.6380238e-05 -1.6454295e-05 -0.0065408212 0 12531600 -0.0065408418 -0.0065408418 1.7010025e-06 5.0652385e-06 1.5870223e-05 -1.5832454e-05 -0.0065408418 0 12531700 -0.0065408614 -0.0065408614 1.6845462e-06 4.9169693e-06 1.5380277e-05 -1.5243607e-05 -0.0065408614 0 12531800 -0.0065408802 -0.0065408802 1.6658911e-06 4.7738413e-06 1.4909497e-05 -1.4685665e-05 -0.0065408802 0 12531900 -0.0065408982 -0.0065408982 1.6453382e-06 4.6356728e-06 1.4457028e-05 -1.4156686e-05 -0.0065408982 0 12532000 -0.0065409155 -0.0065409155 1.6231591e-06 4.5022881e-06 1.4022055e-05 -1.3654866e-05 -0.0065409155 0 12532100 -0.0065409321 -0.0065409321 1.5995984e-06 4.3735168e-06 1.3603807e-05 -1.3178529e-05 -0.0065409321 0 12532200 -0.0065409481 -0.0065409481 1.5748763e-06 4.2491942e-06 1.3201549e-05 -1.2726115e-05 -0.0065409481 0 12532300 -0.0065409634 -0.0065409634 1.5491909e-06 4.1291608e-06 1.2814584e-05 -1.2296171e-05 -0.0065409634 0 12532400 -0.0065409782 -0.0065409782 1.5227202e-06 4.0132624e-06 1.2442246e-05 -1.1887348e-05 -0.0065409782 0 12532500 -0.0065409925 -0.0065409925 1.4956238e-06 3.90135e-06 1.2083905e-05 -1.1498384e-05 -0.0065409925 0 12532600 -0.0065410062 -0.0065410062 1.4680445e-06 3.7932796e-06 1.173896e-05 -1.1128106e-05 -0.0065410062 0 12532700 -0.0065410195 -0.0065410195 1.4401103e-06 3.6889123e-06 1.1406837e-05 -1.0775419e-05 -0.0065410195 0 12532800 -0.0065410323 -0.0065410323 1.4119352e-06 3.5881138e-06 1.1086993e-05 -1.0439301e-05 -0.0065410323 0 12532900 -0.0065410447 -0.0065410447 1.383621e-06 3.4907545e-06 1.0778908e-05 -1.01188e-05 -0.0065410447 0 12533000 -0.0065410567 -0.0065410567 1.355258e-06 3.3967095e-06 1.0482088e-05 -9.8130231e-06 -0.0065410567 0 12533100 -0.0065410684 -0.0065410684 1.3269264e-06 3.3058581e-06 1.019606e-05 -9.5211387e-06 -0.0065410684 0 12533200 -0.0065410797 -0.0065410797 1.298697e-06 3.2180841e-06 9.9203751e-06 -9.2423682e-06 -0.0065410797 0 12533300 -0.0065410907 -0.0065410907 1.2706323e-06 3.1332753e-06 9.6546049e-06 -8.9759834e-06 -0.0065410907 0 12533400 -0.0065411013 -0.0065411013 1.2427871e-06 3.0513237e-06 9.3983403e-06 -8.7213026e-06 -0.0065411013 0 12533500 -0.0065411117 -0.0065411117 1.2152094e-06 2.972125e-06 9.1511908e-06 -8.4776877e-06 -0.0065411117 0 12533600 -0.0065411217 -0.0065411217 1.1879408e-06 2.8955789e-06 8.9127841e-06 -8.2445405e-06 -0.0065411217 0 12533700 -0.0065411315 -0.0065411315 1.1610176e-06 2.8215887e-06 8.6827644e-06 -8.0213005e-06 -0.0065411315 0 12533800 -0.0065411411 -0.0065411411 1.1344705e-06 2.7500612e-06 8.4607923e-06 -7.8074419e-06 -0.0065411411 0 12533900 -0.0065411504 -0.0065411504 1.1083262e-06 2.6809066e-06 8.2465434e-06 -7.6024713e-06 -0.0065411504 0 12534000 -0.0065411595 -0.0065411595 1.0826069e-06 2.6140386e-06 8.0397079e-06 -7.4059257e-06 -0.0065411595 0 12534100 -0.0065411684 -0.0065411684 1.0573312e-06 2.5493739e-06 7.8399896e-06 -7.21737e-06 -0.0065411684 0 12534200 -0.006541177 -0.006541177 1.0325143e-06 2.4868324e-06 7.6471057e-06 -7.0363953e-06 -0.006541177 0 12534300 -0.0065411855 -0.0065411855 1.0081684e-06 2.426337e-06 7.4607855e-06 -6.8626173e-06 -0.0065411855 0 12534400 -0.0065411938 -0.0065411938 9.8430312e-07 2.3678133e-06 7.2807704e-06 -6.6956744e-06 -0.0065411938 0 12534500 -0.0065412019 -0.0065412019 9.6092561e-07 2.31119e-06 7.1068131e-06 -6.5352262e-06 -0.0065412019 0 12534600 -0.0065412098 -0.0065412098 9.3804082e-07 2.2563981e-06 6.9386768e-06 -6.3809524e-06 -0.0065412098 0 12534700 -0.0065412176 -0.0065412176 9.1565185e-07 2.2033715e-06 6.7761352e-06 -6.2325511e-06 -0.0065412176 0 12534800 -0.0065412252 -0.0065412252 8.9376007e-07 2.1520463e-06 6.6189716e-06 -6.0897378e-06 -0.0065412252 0 12534900 -0.0065412326 -0.0065412326 8.7236532e-07 2.1023614e-06 6.4669787e-06 -5.9522441e-06 -0.0065412326 0 12535000 -0.00654124 -0.00654124 8.5146613e-07 2.0542576e-06 6.3199578e-06 -5.819817e-06 -0.00654124 0 12535100 -0.0065412471 -0.0065412471 8.3105984e-07 2.0076781e-06 6.177719e-06 -5.6922176e-06 -0.0065412471 0 12535200 -0.0065412542 -0.0065412542 8.1114273e-07 1.9625682e-06 6.0400802e-06 -5.5692202e-06 -0.0065412542 0 12535300 -0.0065412611 -0.0065412611 7.917102e-07 1.9188753e-06 5.906867e-06 -5.4506118e-06 -0.0065412611 0 12535400 -0.0065412679 -0.0065412679 7.7275684e-07 1.8765489e-06 5.7779124e-06 -5.3361908e-06 -0.0065412679 0 12535500 -0.0065412746 -0.0065412746 7.5427656e-07 1.8355401e-06 5.6530564e-06 -5.2257668e-06 -0.0065412746 0 12535600 -0.0065412812 -0.0065412812 7.3626268e-07 1.7958021e-06 5.5321454e-06 -5.1191595e-06 -0.0065412812 0 12535700 -0.0065412876 -0.0065412876 7.1870802e-07 1.7572898e-06 5.4150326e-06 -5.0161984e-06 -0.0065412876 0 12535800 -0.006541294 -0.006541294 7.0160497e-07 1.7199598e-06 5.301577e-06 -4.9167218e-06 -0.006541294 0 12535900 -0.0065413002 -0.0065413002 6.8494555e-07 1.6837702e-06 5.1916433e-06 -4.8205769e-06 -0.0065413002 0 12536000 -0.0065413064 -0.0065413064 6.6872152e-07 1.6486809e-06 5.0851021e-06 -4.7276185e-06 -0.0065413064 0 12536100 -0.0065413125 -0.0065413125 6.5292439e-07 1.6146533e-06 4.981829e-06 -4.6377091e-06 -0.0065413125 0 12536200 -0.0065413184 -0.0065413184 6.3754545e-07 1.5816499e-06 4.8817048e-06 -4.5507183e-06 -0.0065413184 0 12536300 -0.0065413243 -0.0065413243 6.2257591e-07 1.5496351e-06 4.7846149e-06 -4.4665224e-06 -0.0065413243 0 12536400 -0.0065413301 -0.0065413301 6.0800685e-07 1.5185744e-06 4.6904498e-06 -4.3850036e-06 -0.0065413301 0 12536500 -0.0065413359 -0.0065413359 5.9382927e-07 1.4884344e-06 4.5991039e-06 -4.3060506e-06 -0.0065413359 0 12536600 -0.0065413415 -0.0065413415 5.8003418e-07 1.4591834e-06 4.5104762e-06 -4.229557e-06 -0.0065413415 0 12536700 -0.0065413471 -0.0065413471 5.6661256e-07 1.4307905e-06 4.4244695e-06 -4.1554223e-06 -0.0065413471 0 12536800 -0.0065413526 -0.0065413526 5.5355542e-07 1.4032261e-06 4.3409906e-06 -4.0835504e-06 -0.0065413526 0 12536900 -0.006541358 -0.006541358 5.4085381e-07 1.3764617e-06 4.2599499e-06 -4.0138501e-06 -0.006541358 0 12537000 -0.0065413633 -0.0065413633 5.2849887e-07 1.3504699e-06 4.1812615e-06 -3.9462347e-06 -0.0065413633 0 12537100 -0.0065413686 -0.0065413686 5.1648179e-07 1.3252243e-06 4.1048427e-06 -3.8806216e-06 -0.0065413686 0 12537200 -0.0065413738 -0.0065413738 5.0479389e-07 1.3006994e-06 4.0306141e-06 -3.8169318e-06 -0.0065413738 0 12537300 -0.006541379 -0.006541379 4.9342657e-07 1.2768708e-06 3.9584995e-06 -3.7550906e-06 -0.006541379 0 12537400 -0.0065413841 -0.0065413841 4.8237139e-07 1.2537148e-06 3.8884256e-06 -3.6950263e-06 -0.0065413841 0 12537500 -0.0065413891 -0.0065413891 4.7162e-07 1.2312088e-06 3.820322e-06 -3.6366708e-06 -0.0065413891 0 12537600 -0.0065413941 -0.0065413941 4.6116421e-07 1.2093309e-06 3.7541208e-06 -3.5799591e-06 -0.0065413941 0 12537700 -0.006541399 -0.006541399 4.5099599e-07 1.1880601e-06 3.6897571e-06 -3.5248291e-06 -0.006541399 0 12537800 -0.0065414039 -0.0065414039 4.4110745e-07 1.167376e-06 3.6271681e-06 -3.4712217e-06 -0.0065414039 0 12537900 -0.0065414087 -0.0065414087 4.3149084e-07 1.147259e-06 3.5662936e-06 -3.4190801e-06 -0.0065414087 0 12538000 -0.0065414134 -0.0065414134 4.221386e-07 1.1276905e-06 3.5070758e-06 -3.3683505e-06 -0.0065414134 0 12538100 -0.0065414181 -0.0065414181 4.1304331e-07 1.1086522e-06 3.4494588e-06 -3.3189811e-06 -0.0065414181 0 12538200 -0.0065414227 -0.0065414227 4.0419775e-07 1.0901266e-06 3.3933892e-06 -3.2709226e-06 -0.0065414227 0 12538300 -0.0065414273 -0.0065414273 3.9559481e-07 1.072097e-06 3.3388153e-06 -3.2241279e-06 -0.0065414273 0 12538400 -0.0065414319 -0.0065414319 3.8722761e-07 1.0545471e-06 3.2856875e-06 -3.1785518e-06 -0.0065414319 0 12538500 -0.0065414364 -0.0065414364 3.7908937e-07 1.0374612e-06 3.2339579e-06 -3.1341511e-06 -0.0065414364 0 12538600 -0.0065414408 -0.0065414408 3.7117355e-07 1.0208244e-06 3.1835807e-06 -3.0908844e-06 -0.0065414408 0 12538700 -0.0065414452 -0.0065414452 3.6347371e-07 1.004622e-06 3.1345114e-06 -3.0487123e-06 -0.0065414452 0 12538800 -0.0065414496 -0.0065414496 3.5598362e-07 9.8884007e-07 3.0867075e-06 -3.0075967e-06 -0.0065414496 0 12538900 -0.0065414539 -0.0065414539 3.4869719e-07 9.734651e-07 3.0401279e-06 -2.9675014e-06 -0.0065414539 0 12539000 -0.0065414582 -0.0065414582 3.4160849e-07 9.5848408e-07 2.994733e-06 -2.9283916e-06 -0.0065414582 0 12539100 -0.0065414624 -0.0065414624 3.3471176e-07 9.4388445e-07 2.9504848e-06 -2.8902339e-06 -0.0065414624 0 12539200 -0.0065414666 -0.0065414666 3.2800139e-07 9.2965412e-07 2.9073464e-06 -2.8529964e-06 -0.0065414666 0 12539300 -0.0065414708 -0.0065414708 3.2147194e-07 9.1578142e-07 2.8652827e-06 -2.8166483e-06 -0.0065414708 0 12539400 -0.0065414749 -0.0065414749 3.1511811e-07 9.0225508e-07 2.8242594e-06 -2.7811602e-06 -0.0065414749 0 12539500 -0.006541479 -0.006541479 3.0893472e-07 8.8906425e-07 2.7842437e-06 -2.7465038e-06 -0.006541479 0 12539600 -0.006541483 -0.006541483 3.0291679e-07 8.7619845e-07 2.745204e-06 -2.7126521e-06 -0.006541483 0 12539700 -0.006541487 -0.006541487 2.9705944e-07 8.6364757e-07 2.7071097e-06 -2.6795789e-06 -0.006541487 0 12539800 -0.006541491 -0.006541491 2.9135797e-07 8.5140188e-07 2.6699314e-06 -2.6472594e-06 -0.006541491 0 12539900 -0.0065414949 -0.0065414949 2.8580776e-07 8.3945195e-07 2.6336407e-06 -2.6156694e-06 -0.0065414949 0 12540000 -0.0065414988 -0.0065414988 2.8040439e-07 8.2778869e-07 2.5982103e-06 -2.5847858e-06 -0.0065414988 0 12540100 -0.0065415026 -0.0065415026 2.7514351e-07 8.1640336e-07 2.5636137e-06 -2.5545865e-06 -0.0065415026 0 12540200 -0.0065415065 -0.0065415065 2.7002096e-07 8.0528751e-07 2.5298254e-06 -2.5250501e-06 -0.0065415065 0 12540300 -0.0065415102 -0.0065415102 2.6503263e-07 7.9443293e-07 2.4968209e-06 -2.496156e-06 -0.0065415102 0 12540400 -0.006541514 -0.006541514 2.6017459e-07 7.8383175e-07 2.4645766e-06 -2.4678846e-06 -0.006541514 0 12540500 -0.0065415177 -0.0065415177 2.5544302e-07 7.7347639e-07 2.4330694e-06 -2.4402167e-06 -0.0065415177 0 12540600 -0.0065415214 -0.0065415214 2.508342e-07 7.6335947e-07 2.4022773e-06 -2.4131342e-06 -0.0065415214 0 12540672 -0.0065415241 -0.0065415241 2.4758982e-07 7.5621893e-07 2.3805378e-06 -2.3939873e-06 -0.0065415241 0 Loop time of 46.5439 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654057736771 -0.00654152402347 -0.00654152406003 Force two-norm initial, final = 7.31884e-05 6.04671e-06 Force max component initial, final = 7.07138e-05 1.3852e-06 Final line search alpha, max atom move = 1 1.3852e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.865 | 41.865 | 41.865 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1864 | 1.1864 | 1.1864 | 0.0 | 2.55 Output | 0.040245 | 0.040245 | 0.040245 | 0.0 | 0.09 Modify | 0.051834 | 0.051834 | 0.051834 | 0.0 | 0.11 Other | | 3.4 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12540672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12540672 -0.0065418491 -0.0065418491 -0.00046466527 -6.364236e-05 -0.00026420037 -0.0010661531 -0.0065418491 0 12540700 -0.0065418501 -0.0065418501 -8.3754515e-06 4.6555664e-05 6.9265691e-06 -7.8608588e-05 -0.0065418501 0 12540800 -0.0065418535 -0.0065418535 8.7986012e-08 5.8592968e-07 1.6266292e-06 -1.9486008e-06 -0.0065418535 0 12540900 -0.0065418569 -0.0065418569 8.8762157e-08 5.1053692e-07 1.6619381e-06 -1.9061886e-06 -0.0065418569 0 12541000 -0.0065418602 -0.0065418602 8.9355571e-08 5.0801178e-07 1.6537945e-06 -1.8937395e-06 -0.0065418602 0 12541100 -0.0065418636 -0.0065418636 8.9890124e-08 5.0561917e-07 1.6454292e-06 -1.881378e-06 -0.0065418636 0 12541200 -0.0065418669 -0.0065418669 9.0368878e-08 5.031966e-07 1.636999e-06 -1.8690889e-06 -0.0065418669 0 12541300 -0.0065418702 -0.0065418702 9.0794644e-08 5.0074636e-07 1.6285115e-06 -1.8568739e-06 -0.0065418702 0 12541400 -0.0065418734 -0.0065418734 9.1170079e-08 4.9827105e-07 1.6199735e-06 -1.8447343e-06 -0.0065418734 0 12541500 -0.0065418767 -0.0065418767 9.1497748e-08 4.9577313e-07 1.6113916e-06 -1.8326715e-06 -0.0065418767 0 12541600 -0.0065418799 -0.0065418799 9.1780068e-08 4.9325495e-07 1.6027719e-06 -1.8206866e-06 -0.0065418799 0 12541700 -0.0065418831 -0.0065418831 9.2019361e-08 4.907187e-07 1.5941202e-06 -1.8087808e-06 -0.0065418831 0 12541800 -0.0065418863 -0.0065418863 9.2217839e-08 4.8816653e-07 1.5854421e-06 -1.7969552e-06 -0.0065418863 0 12541900 -0.0065418894 -0.0065418894 9.2377621e-08 4.8560041e-07 1.5767429e-06 -1.7852105e-06 -0.0065418894 0 12542000 -0.0065418925 -0.0065418925 9.2500709e-08 4.8302224e-07 1.5680276e-06 -1.7735477e-06 -0.0065418925 0 12542100 -0.0065418956 -0.0065418956 9.2589042e-08 4.8043385e-07 1.5593007e-06 -1.7619674e-06 -0.0065418956 0 12542200 -0.0065418987 -0.0065418987 9.2644432e-08 4.778369e-07 1.5505669e-06 -1.7504705e-06 -0.0065418987 0 12542300 -0.0065419018 -0.0065419018 9.2668636e-08 4.7523302e-07 1.5418302e-06 -1.7390573e-06 -0.0065419018 0 12542400 -0.0065419048 -0.0065419048 9.2663336e-08 4.7262376e-07 1.5330948e-06 -1.7277285e-06 -0.0065419048 0 12542500 -0.0065419078 -0.0065419078 9.2630099e-08 4.7001052e-07 1.5243643e-06 -1.7164845e-06 -0.0065419078 0 12542600 -0.0065419108 -0.0065419108 9.2570467e-08 4.6739473e-07 1.5156424e-06 -1.7053257e-06 -0.0065419108 0 12542700 -0.0065419138 -0.0065419138 9.2485885e-08 4.6477765e-07 1.5069323e-06 -1.6942523e-06 -0.0065419138 0 12542800 -0.0065419167 -0.0065419167 9.2377713e-08 4.621605e-07 1.4982374e-06 -1.6832647e-06 -0.0065419167 0 12542900 -0.0065419197 -0.0065419197 9.2247295e-08 4.5954445e-07 1.4895604e-06 -1.672363e-06 -0.0065419197 0 12543000 -0.0065419226 -0.0065419226 9.209588e-08 4.5693059e-07 1.4809043e-06 -1.6615473e-06 -0.0065419226 0 12543100 -0.0065419255 -0.0065419255 9.1924669e-08 4.5431996e-07 1.4722718e-06 -1.6508177e-06 -0.0065419255 0 12543200 -0.0065419284 -0.0065419284 9.1734804e-08 4.5171353e-07 1.4636652e-06 -1.6401743e-06 -0.0065419284 0 12543300 -0.0065419312 -0.0065419312 9.1527378e-08 4.491122e-07 1.455087e-06 -1.6296171e-06 -0.0065419312 0 12543400 -0.006541934 -0.006541934 9.1303433e-08 4.4651685e-07 1.4465393e-06 -1.6191459e-06 -0.006541934 0 12543500 -0.0065419369 -0.0065419369 9.1063965e-08 4.4392829e-07 1.4380242e-06 -1.6087606e-06 -0.0065419369 0 12543600 -0.0065419397 -0.0065419397 9.080991e-08 4.4134728e-07 1.4295437e-06 -1.5984612e-06 -0.0065419397 0 12543700 -0.0065419424 -0.0065419424 9.0542177e-08 4.3877455e-07 1.4210995e-06 -1.5882475e-06 -0.0065419424 0 12543800 -0.0065419452 -0.0065419452 9.026163e-08 4.3621077e-07 1.4126933e-06 -1.5781192e-06 -0.0065419452 0 12543900 -0.006541948 -0.006541948 8.9969082e-08 4.3365656e-07 1.4043267e-06 -1.568076e-06 -0.006541948 0 12544000 -0.0065419507 -0.0065419507 8.9665321e-08 4.3111254e-07 1.3960012e-06 -1.5581178e-06 -0.0065419507 0 12544100 -0.0065419534 -0.0065419534 8.9351087e-08 4.2857924e-07 1.3877181e-06 -1.5482441e-06 -0.0065419534 0 12544200 -0.0065419561 -0.0065419561 8.9027101e-08 4.260572e-07 1.3794788e-06 -1.5384547e-06 -0.0065419561 0 12544300 -0.0065419588 -0.0065419588 8.869402e-08 4.2354688e-07 1.3712843e-06 -1.5287491e-06 -0.0065419588 0 12544400 -0.0065419614 -0.0065419614 8.8352506e-08 4.2104876e-07 1.3631358e-06 -1.519127e-06 -0.0065419614 0 12544500 -0.0065419641 -0.0065419641 8.8003163e-08 4.1856324e-07 1.3550343e-06 -1.509588e-06 -0.0065419641 0 12544600 -0.0065419667 -0.0065419667 8.7646584e-08 4.1609071e-07 1.3469807e-06 -1.5001317e-06 -0.0065419667 0 12544700 -0.0065419693 -0.0065419693 8.7283313e-08 4.1363155e-07 1.3389759e-06 -1.4907575e-06 -0.0065419693 0 12544800 -0.0065419719 -0.0065419719 8.6913891e-08 4.1118609e-07 1.3310205e-06 -1.481465e-06 -0.0065419719 0 12544900 -0.0065419745 -0.0065419745 8.6538814e-08 4.0875462e-07 1.3231155e-06 -1.4722536e-06 -0.0065419745 0 12545000 -0.006541977 -0.006541977 8.6158574e-08 4.0633745e-07 1.3152613e-06 -1.463123e-06 -0.006541977 0 12545100 -0.0065419796 -0.0065419796 8.5773615e-08 4.0393484e-07 1.3074586e-06 -1.4540726e-06 -0.0065419796 0 12545200 -0.0065419821 -0.0065419821 8.5384371e-08 4.01547e-07 1.2997079e-06 -1.4451018e-06 -0.0065419821 0 12545300 -0.0065419846 -0.0065419846 8.4991262e-08 3.9917419e-07 1.2920097e-06 -1.4362101e-06 -0.0065419846 0 12545400 -0.0065419871 -0.0065419871 8.4594687e-08 3.968166e-07 1.2843643e-06 -1.4273969e-06 -0.0065419871 0 12545500 -0.0065419896 -0.0065419896 8.4195009e-08 3.9447439e-07 1.2767722e-06 -1.4186616e-06 -0.0065419896 0 12545600 -0.0065419921 -0.0065419921 8.3792572e-08 3.9214774e-07 1.2692337e-06 -1.4100037e-06 -0.0065419921 0 12545700 -0.0065419945 -0.0065419945 8.3387736e-08 3.8983679e-07 1.261749e-06 -1.4014225e-06 -0.0065419945 0 12545800 -0.006541997 -0.006541997 8.298081e-08 3.8754168e-07 1.2543183e-06 -1.3929176e-06 -0.006541997 0 12545900 -0.0065419994 -0.0065419994 8.2572099e-08 3.8526252e-07 1.2469419e-06 -1.3844881e-06 -0.0065419994 0 12546000 -0.0065420018 -0.0065420018 8.2161884e-08 3.8299939e-07 1.2396199e-06 -1.3761337e-06 -0.0065420018 0 12546100 -0.0065420042 -0.0065420042 8.1750441e-08 3.8075239e-07 1.2323524e-06 -1.3678535e-06 -0.0065420042 0 12546200 -0.0065420066 -0.0065420066 8.1338039e-08 3.785216e-07 1.2251395e-06 -1.359647e-06 -0.0065420066 0 12546300 -0.0065420089 -0.0065420089 8.0924908e-08 3.7630708e-07 1.2179813e-06 -1.3515136e-06 -0.0065420089 0 12546400 -0.0065420113 -0.0065420113 8.0511299e-08 3.7410887e-07 1.2108777e-06 -1.3434527e-06 -0.0065420113 0 12546500 -0.0065420136 -0.0065420136 8.0097421e-08 3.7192701e-07 1.2038287e-06 -1.3354635e-06 -0.0065420136 0 12546600 -0.006542016 -0.006542016 7.9683479e-08 3.6976152e-07 1.1968344e-06 -1.3275455e-06 -0.006542016 0 12546700 -0.0065420183 -0.0065420183 7.9269683e-08 3.6761244e-07 1.1898946e-06 -1.319698e-06 -0.0065420183 0 12546800 -0.0065420206 -0.0065420206 7.8856204e-08 3.6547975e-07 1.1830092e-06 -1.3119203e-06 -0.0065420206 0 12546900 -0.0065420229 -0.0065420229 7.8443223e-08 3.6336345e-07 1.1761782e-06 -1.3042119e-06 -0.0065420229 0 12547000 -0.0065420252 -0.0065420252 7.8030913e-08 3.6126356e-07 1.1694013e-06 -1.2965721e-06 -0.0065420252 0 12547100 -0.0065420274 -0.0065420274 7.7619428e-08 3.5918003e-07 1.1626785e-06 -1.2890002e-06 -0.0065420274 0 12547200 -0.0065420297 -0.0065420297 7.7208914e-08 3.5711284e-07 1.1560095e-06 -1.2814957e-06 -0.0065420297 0 12547300 -0.0065420319 -0.0065420319 7.6799511e-08 3.5506198e-07 1.1493943e-06 -1.2740577e-06 -0.0065420319 0 12547400 -0.0065420341 -0.0065420341 7.6391354e-08 3.5302739e-07 1.1428325e-06 -1.2666858e-06 -0.0065420341 0 12547500 -0.0065420363 -0.0065420363 7.5984557e-08 3.5100903e-07 1.1363239e-06 -1.2593792e-06 -0.0065420363 0 12547600 -0.0065420385 -0.0065420385 7.5579248e-08 3.4900686e-07 1.1298683e-06 -1.2521374e-06 -0.0065420385 0 12547700 -0.0065420407 -0.0065420407 7.5175529e-08 3.470208e-07 1.1234654e-06 -1.2449596e-06 -0.0065420407 0 12547800 -0.0065420429 -0.0065420429 7.4773508e-08 3.4505081e-07 1.117115e-06 -1.2378453e-06 -0.0065420429 0 12547900 -0.0065420451 -0.0065420451 7.4373272e-08 3.4309681e-07 1.1108168e-06 -1.2307938e-06 -0.0065420451 0 12548000 -0.0065420472 -0.0065420472 7.3974919e-08 3.4115874e-07 1.1045705e-06 -1.2238045e-06 -0.0065420472 0 12548100 -0.0065420494 -0.0065420494 7.3578524e-08 3.3923652e-07 1.0983758e-06 -1.2168768e-06 -0.0065420494 0 12548200 -0.0065420515 -0.0065420515 7.3184177e-08 3.3733007e-07 1.0922324e-06 -1.2100099e-06 -0.0065420515 0 12548300 -0.0065420536 -0.0065420536 7.2791941e-08 3.3543931e-07 1.0861399e-06 -1.2032034e-06 -0.0065420536 0 12548400 -0.0065420557 -0.0065420557 7.2401888e-08 3.3356414e-07 1.0800981e-06 -1.1964566e-06 -0.0065420557 0 12548500 -0.0065420578 -0.0065420578 7.2014085e-08 3.3170449e-07 1.0741066e-06 -1.1897688e-06 -0.0065420578 0 12548600 -0.0065420599 -0.0065420599 7.1628578e-08 3.2986026e-07 1.0681651e-06 -1.1831396e-06 -0.0065420599 0 12548700 -0.006542062 -0.006542062 7.1245435e-08 3.2803134e-07 1.0622731e-06 -1.1765682e-06 -0.006542062 0 12548800 -0.006542064 -0.006542064 7.08647e-08 3.2621766e-07 1.0564304e-06 -1.170054e-06 -0.006542064 0 12548900 -0.0065420661 -0.0065420661 7.0486414e-08 3.244191e-07 1.0506366e-06 -1.1635965e-06 -0.0065420661 0 12549000 -0.0065420681 -0.0065420681 7.0110628e-08 3.2263557e-07 1.0448914e-06 -1.157195e-06 -0.0065420681 0 12549100 -0.0065420702 -0.0065420702 6.9737369e-08 3.2086694e-07 1.0391942e-06 -1.1508491e-06 -0.0065420702 0 12549200 -0.0065420722 -0.0065420722 6.9366684e-08 3.1911314e-07 1.0335449e-06 -1.144558e-06 -0.0065420722 0 12549300 -0.0065420742 -0.0065420742 6.8998598e-08 3.1737404e-07 1.027943e-06 -1.1383213e-06 -0.0065420742 0 12549400 -0.0065420762 -0.0065420762 6.863314e-08 3.1564953e-07 1.0223881e-06 -1.1321382e-06 -0.0065420762 0 12549500 -0.0065420782 -0.0065420782 6.8270336e-08 3.1393952e-07 1.0168799e-06 -1.1260084e-06 -0.0065420782 0 12549600 -0.0065420801 -0.0065420801 6.7910213e-08 3.1224387e-07 1.0114179e-06 -1.1199311e-06 -0.0065420801 0 12549700 -0.0065420821 -0.0065420821 6.7552784e-08 3.1056248e-07 1.0060018e-06 -1.1139059e-06 -0.0065420821 0 12549800 -0.0065420841 -0.0065420841 6.7198069e-08 3.0889524e-07 1.0006311e-06 -1.1079322e-06 -0.0065420841 0 12549900 -0.006542086 -0.006542086 6.6846084e-08 3.0724203e-07 9.9530562e-07 -1.1020094e-06 -0.006542086 0 12550000 -0.0065420879 -0.0065420879 6.6496846e-08 3.0560274e-07 9.9002478e-07 -1.096137e-06 -0.0065420879 0 12550100 -0.0065420899 -0.0065420899 6.6150354e-08 3.0397724e-07 9.8478826e-07 -1.0903144e-06 -0.0065420899 0 12550200 -0.0065420918 -0.0065420918 6.580663e-08 3.0236543e-07 9.7959566e-07 -1.0845412e-06 -0.0065420918 0 12550300 -0.0065420937 -0.0065420937 6.5465671e-08 3.0076718e-07 9.7444658e-07 -1.0788167e-06 -0.0065420937 0 12550400 -0.0065420956 -0.0065420956 6.5127487e-08 2.9918238e-07 9.6934064e-07 -1.0731406e-06 -0.0065420956 0 12550500 -0.0065420975 -0.0065420975 6.4792083e-08 2.9761092e-07 9.6427744e-07 -1.0675121e-06 -0.0065420975 0 12550600 -0.0065420994 -0.0065420994 6.4459454e-08 2.9605266e-07 9.5925659e-07 -1.0619309e-06 -0.0065420994 0 12550672 -0.0065421007 -0.0065421007 6.4221675e-08 2.9493883e-07 9.5566758e-07 -1.0579414e-06 -0.0065421007 0 Loop time of 45.2209 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654184907865 -0.00654210069261 -0.00654210071129 Force two-norm initial, final = 6.54238e-06 4.32157e-06 Force max component initial, final = 2.82131e-06 8.98945e-07 Final line search alpha, max atom move = 1 8.98945e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.582 | 40.582 | 40.582 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0171 | 1.0171 | 1.0171 | 0.0 | 2.25 Output | 0.0035241 | 0.0035241 | 0.0035241 | 0.0 | 0.01 Modify | 0.031228 | 0.031228 | 0.031228 | 0.0 | 0.07 Other | | 3.587 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12550672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12550672 -0.00653726 -0.00653726 0.0068433507 -0.0025347359 -0.00030903597 0.023373824 -0.00653726 0 12550700 -0.0065372884 -0.0065372884 0.0001292758 -0.0010289291 -0.00054337991 0.0019601364 -0.0065372884 0 12550800 -0.0065373084 -0.0065373084 2.255916e-06 6.3734464e-06 1.5975971e-05 -1.5581669e-05 -0.0065373084 0 12550900 -0.0065373271 -0.0065373271 2.2303069e-06 7.2351617e-06 1.5127821e-05 -1.5672062e-05 -0.0065373271 0 12551000 -0.0065373449 -0.0065373449 2.2058827e-06 7.0158687e-06 1.4646691e-05 -1.5044911e-05 -0.0065373449 0 12551100 -0.0065373618 -0.0065373618 2.1790377e-06 6.8024665e-06 1.4185968e-05 -1.4451321e-05 -0.0065373618 0 12551200 -0.0065373778 -0.0065373778 2.1501086e-06 6.5967621e-06 1.3743054e-05 -1.388949e-05 -0.0065373778 0 12551300 -0.0065373931 -0.0065373931 2.1194019e-06 6.3984629e-06 1.3317167e-05 -1.3357424e-05 -0.0065373931 0 12551400 -0.0065374077 -0.0065374077 2.0871944e-06 6.2072829e-06 1.2907568e-05 -1.2853268e-05 -0.0065374077 0 12551500 -0.0065374217 -0.0065374217 2.0537355e-06 6.0229478e-06 1.2513555e-05 -1.2375296e-05 -0.0065374217 0 12551600 -0.006537435 -0.006537435 2.0192499e-06 5.8451938e-06 1.2134457e-05 -1.1921901e-05 -0.006537435 0 12551700 -0.0065374477 -0.0065374477 1.9839397e-06 5.6737681e-06 1.176964e-05 -1.1491589e-05 -0.0065374477 0 12551800 -0.0065374599 -0.0065374599 1.9479863e-06 5.5084278e-06 1.1418495e-05 -1.1082964e-05 -0.0065374599 0 12551900 -0.0065374715 -0.0065374715 1.9115527e-06 5.3489397e-06 1.1080447e-05 -1.0694729e-05 -0.0065374715 0 12552000 -0.0065374827 -0.0065374827 1.8747846e-06 5.19508e-06 1.0754944e-05 -1.032567e-05 -0.0065374827 0 12552100 -0.0065374935 -0.0065374935 1.8378121e-06 5.0466335e-06 1.0441462e-05 -9.9746589e-06 -0.0065374935 0 12552200 -0.0065375038 -0.0065375038 1.8007517e-06 4.9033941e-06 1.01395e-05 -9.6406393e-06 -0.0065375038 0 12552300 -0.0065375138 -0.0065375138 1.7637065e-06 4.7651633e-06 9.8485821e-06 -9.3226261e-06 -0.0065375138 0 12552400 -0.0065375234 -0.0065375234 1.7267683e-06 4.631751e-06 9.5682523e-06 -9.0196985e-06 -0.0065375234 0 12552500 -0.0065375326 -0.0065375326 1.6900182e-06 4.5029743e-06 9.2980762e-06 -8.7309959e-06 -0.0065375326 0 12552600 -0.0065375415 -0.0065375415 1.6535279e-06 4.3786577e-06 9.0376393e-06 -8.4557134e-06 -0.0065375415 0 12552700 -0.0065375502 -0.0065375502 1.6173601e-06 4.2586326e-06 8.7865456e-06 -8.193098e-06 -0.0065375502 0 12552800 -0.0065375585 -0.0065375585 1.5815698e-06 4.1427372e-06 8.5444169e-06 -7.9424448e-06 -0.0065375585 0 12552900 -0.0065375665 -0.0065375665 1.5462047e-06 4.0308159e-06 8.3108918e-06 -7.7030935e-06 -0.0065375665 0 12553000 -0.0065375743 -0.0065375743 1.5113063e-06 3.9227193e-06 8.0856252e-06 -7.4744257e-06 -0.0065375743 0 12553100 -0.0065375819 -0.0065375819 1.4769099e-06 3.818304e-06 7.8682872e-06 -7.2558614e-06 -0.0065375819 0 12553200 -0.0065375893 -0.0065375893 1.4430458e-06 3.7174322e-06 7.6585622e-06 -7.046857e-06 -0.0065375893 0 12553300 -0.0065375964 -0.0065375964 1.4097393e-06 3.6199715e-06 7.4561487e-06 -6.8469023e-06 -0.0065375964 0 12553400 -0.0065376033 -0.0065376033 1.3770116e-06 3.5257948e-06 7.2607581e-06 -6.6555183e-06 -0.0065376033 0 12553500 -0.0065376101 -0.0065376101 1.3448797e-06 3.4347798e-06 7.0721146e-06 -6.4722553e-06 -0.0065376101 0 12553600 -0.0065376166 -0.0065376166 1.3133575e-06 3.3468092e-06 6.8899541e-06 -6.2966907e-06 -0.0065376166 0 12553700 -0.006537623 -0.006537623 1.2824556e-06 3.2617701e-06 6.7140239e-06 -6.1284272e-06 -0.006537623 0 12553800 -0.0065376292 -0.0065376292 1.2521816e-06 3.1795543e-06 6.5440821e-06 -5.9670915e-06 -0.0065376292 0 12553900 -0.0065376353 -0.0065376353 1.222541e-06 3.1000576e-06 6.3798972e-06 -5.8123319e-06 -0.0065376353 0 12554000 -0.0065376413 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9.6079187e-07 2.4344397e-06 5.0102092e-06 -4.5622733e-06 -0.0065376893 0 12555000 -0.0065376941 -0.0065376941 9.3797031e-07 2.3790344e-06 4.896579e-06 -4.4617025e-06 -0.0065376941 0 12555100 -0.0065376988 -0.0065376988 9.1572603e-07 2.3253734e-06 4.7865781e-06 -4.3647735e-06 -0.0065376988 0 12555200 -0.0065377035 -0.0065377035 8.9404898e-07 2.2733944e-06 4.680073e-06 -4.2713205e-06 -0.0065377035 0 12555300 -0.0065377081 -0.0065377081 8.7292875e-07 2.2230375e-06 4.5769354e-06 -4.1811866e-06 -0.0065377081 0 12555400 -0.0065377126 -0.0065377126 8.5235465e-07 2.1742449e-06 4.4770423e-06 -4.0942233e-06 -0.0065377126 0 12555500 -0.006537717 -0.006537717 8.3231576e-07 2.1269613e-06 4.3802757e-06 -4.0102897e-06 -0.006537717 0 12555600 -0.0065377214 -0.0065377214 8.1280102e-07 2.0811333e-06 4.2865222e-06 -3.9292524e-06 -0.0065377214 0 12555700 -0.0065377257 -0.0065377257 7.937992e-07 2.0367096e-06 4.1956729e-06 -3.8509849e-06 -0.0065377257 0 12555800 -0.00653773 -0.00653773 7.7529903e-07 1.9936408e-06 4.1076233e-06 -3.775367e-06 -0.00653773 0 12555900 -0.0065377342 -0.0065377342 7.572892e-07 1.9518796e-06 4.022273e-06 -3.7022849e-06 -0.0065377342 0 12556000 -0.0065377383 -0.0065377383 7.3975836e-07 1.9113801e-06 3.9395254e-06 -3.6316304e-06 -0.0065377383 0 12556100 -0.0065377424 -0.0065377424 7.2269526e-07 1.8720984e-06 3.8592881e-06 -3.5633007e-06 -0.0065377424 0 12556200 -0.0065377464 -0.0065377464 7.0608862e-07 1.8339922e-06 3.7814719e-06 -3.4971983e-06 -0.0065377464 0 12556300 -0.0065377503 -0.0065377503 6.8992728e-07 1.7970208e-06 3.7059913e-06 -3.4332303e-06 -0.0065377503 0 12556400 -0.0065377542 -0.0065377542 6.742002e-07 1.7611449e-06 3.6327641e-06 -3.3713084e-06 -0.0065377542 0 12556500 -0.0065377581 -0.0065377581 6.5889642e-07 1.7263269e-06 3.5617111e-06 -3.3113488e-06 -0.0065377581 0 12556600 -0.0065377619 -0.0065377619 6.4400514e-07 1.6925305e-06 3.4927565e-06 -3.2532715e-06 -0.0065377619 0 12556700 -0.0065377657 -0.0065377657 6.295157e-07 1.6597206e-06 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-2.7609478e-06 -0.0065377978 0 12557700 -0.0065378011 -0.0065378011 5.0450143e-07 1.3790591e-06 2.8537114e-06 -2.7192663e-06 -0.0065378011 0 12557800 -0.0065378045 -0.0065378045 4.9377969e-07 1.355132e-06 2.8049627e-06 -2.6787557e-06 -0.0065378045 0 12557900 -0.0065378078 -0.0065378078 4.8334627e-07 1.3318602e-06 2.7575515e-06 -2.6393728e-06 -0.0065378078 0 12558000 -0.0065378111 -0.0065378111 4.7319301e-07 1.3092221e-06 2.7114332e-06 -2.6010763e-06 -0.0065378111 0 12558100 -0.0065378143 -0.0065378143 4.6331197e-07 1.2871971e-06 2.6665654e-06 -2.5638265e-06 -0.0065378143 0 12558200 -0.0065378176 -0.0065378176 4.5369541e-07 1.2657651e-06 2.6229067e-06 -2.5275856e-06 -0.0065378176 0 12558300 -0.0065378208 -0.0065378208 4.4433576e-07 1.2449069e-06 2.5804176e-06 -2.4923172e-06 -0.0065378208 0 12558400 -0.0065378239 -0.0065378239 4.3522568e-07 1.2246039e-06 2.5390598e-06 -2.4579867e-06 -0.0065378239 0 12558500 -0.0065378271 -0.0065378271 4.2635804e-07 1.2048383e-06 2.4987966e-06 -2.4245608e-06 -0.0065378271 0 12558600 -0.0065378302 -0.0065378302 4.1772586e-07 1.1855928e-06 2.4595926e-06 -2.3920078e-06 -0.0065378302 0 12558700 -0.0065378333 -0.0065378333 4.0932235e-07 1.1668507e-06 2.4214134e-06 -2.360297e-06 -0.0065378333 0 12558800 -0.0065378363 -0.0065378363 4.0114096e-07 1.1485959e-06 2.3842262e-06 -2.3293993e-06 -0.0065378363 0 12558900 -0.0065378394 -0.0065378394 3.9317526e-07 1.130813e-06 2.3479993e-06 -2.2992866e-06 -0.0065378394 0 12559000 -0.0065378424 -0.0065378424 3.8541901e-07 1.1134871e-06 2.312702e-06 -2.269932e-06 -0.0065378424 0 12559100 -0.0065378454 -0.0065378454 3.7786618e-07 1.0966037e-06 2.2783047e-06 -2.2413099e-06 -0.0065378454 0 12559200 -0.0065378483 -0.0065378483 3.7051089e-07 1.0801489e-06 2.244779e-06 -2.2133953e-06 -0.0065378483 0 12559300 -0.0065378513 -0.0065378513 3.6334742e-07 1.0641093e-06 2.2120975e-06 -2.1861646e-06 -0.0065378513 0 12559400 -0.0065378542 -0.0065378542 3.5637021e-07 1.048472e-06 2.1802336e-06 -2.159595e-06 -0.0065378542 0 12559500 -0.0065378571 -0.0065378571 3.4957389e-07 1.0332244e-06 2.1491619e-06 -2.1336646e-06 -0.0065378571 0 12559600 -0.0065378599 -0.0065378599 3.4295322e-07 1.0183545e-06 2.1188575e-06 -2.1083523e-06 -0.0065378599 0 12559700 -0.0065378628 -0.0065378628 3.3650312e-07 1.0038506e-06 2.0892968e-06 -2.0836381e-06 -0.0065378628 0 12559800 -0.0065378656 -0.0065378656 3.3021867e-07 9.8970154e-07 2.0604569e-06 -2.0595024e-06 -0.0065378656 0 12559900 -0.0065378684 -0.0065378684 3.2409506e-07 9.758964e-07 2.0323154e-06 -2.0359266e-06 -0.0065378684 0 12560000 -0.0065378712 -0.0065378712 3.1812765e-07 9.6242472e-07 2.0048511e-06 -2.0128929e-06 -0.0065378712 0 12560100 -0.006537874 -0.006537874 3.1231195e-07 9.4927638e-07 1.9780433e-06 -1.9903838e-06 -0.006537874 0 12560200 -0.0065378767 -0.0065378767 3.0664358e-07 9.364416e-07 1.9518721e-06 -1.968383e-06 -0.0065378767 0 12560300 -0.0065378795 -0.0065378795 3.011183e-07 9.2391096e-07 1.9263183e-06 -1.9468743e-06 -0.0065378795 0 12560400 -0.0065378822 -0.0065378822 2.9573198e-07 9.116753e-07 1.9013632e-06 -1.9258425e-06 -0.0065378822 0 12560500 -0.0065378848 -0.0065378848 2.9048064e-07 8.9972584e-07 1.8769889e-06 -1.9052728e-06 -0.0065378848 0 12560600 -0.0065378875 -0.0065378875 2.853604e-07 8.8805405e-07 1.8531781e-06 -1.8851509e-06 -0.0065378875 0 12560672 -0.0065378894 -0.0065378894 2.8175289e-07 8.7981767e-07 1.8363738e-06 -1.8709327e-06 -0.0065378894 0 Loop time of 43.8674 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653726002111 -0.00653788940665 -0.00653788943314 Force two-norm initial, final = 6.39004e-05 5.14695e-06 Force max component initial, final = 6.18518e-05 1.08191e-06 Final line search alpha, max atom move = 1 1.08191e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.449 | 39.449 | 39.449 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1462 | 1.1462 | 1.1462 | 0.0 | 2.61 Output | 0.0034842 | 0.0034842 | 0.0034842 | 0.0 | 0.01 Modify | 0.059768 | 0.059768 | 0.059768 | 0.0 | 0.14 Other | | 3.209 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12560672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12560672 -0.0065335646 -0.0065335646 0.0062049444 -0.0021602154 -0.00014222033 0.020917269 -0.0065335646 0 12560700 -0.0065335881 -0.0065335881 0.00011816134 -0.0009043515 -0.00047780422 0.0017366397 -0.0065335881 0 12560800 -0.0065336069 -0.0065336069 2.4857628e-06 8.0554567e-06 1.4863815e-05 -1.5461984e-05 -0.0065336069 0 12560900 -0.0065336247 -0.0065336247 2.4460433e-06 8.719368e-06 1.4109466e-05 -1.5490704e-05 -0.0065336247 0 12561000 -0.0065336416 -0.0065336416 2.4080766e-06 8.4554352e-06 1.367045e-05 -1.4901655e-05 -0.0065336416 0 12561100 -0.0065336577 -0.0065336577 2.3687265e-06 8.1995742e-06 1.3249853e-05 -1.4343248e-05 -0.0065336577 0 12561200 -0.0065336732 -0.0065336732 2.3282494e-06 7.9531922e-06 1.28454e-05 -1.3813844e-05 -0.0065336732 0 12561300 -0.0065336879 -0.0065336879 2.2868771e-06 7.7159055e-06 1.2456385e-05 -1.3311659e-05 -0.0065336879 0 12561400 -0.0065337021 -0.0065337021 2.2448178e-06 7.4873429e-06 1.2082141e-05 -1.283503e-05 -0.0065337021 0 12561500 -0.0065337156 -0.0065337156 2.2022575e-06 7.2671496e-06 1.1722032e-05 -1.2382409e-05 -0.0065337156 0 12561600 -0.0065337286 -0.0065337286 2.1593627e-06 7.0549863e-06 1.1375455e-05 -1.1952353e-05 -0.0065337286 0 12561700 -0.0065337411 -0.0065337411 2.1162816e-06 6.850529e-06 1.1041833e-05 -1.1543517e-05 -0.0065337411 0 12561800 -0.0065337531 -0.0065337531 2.0731461e-06 6.6534674e-06 1.0720619e-05 -1.1154648e-05 -0.0065337531 0 12561900 -0.0065337647 -0.0065337647 2.0300732e-06 6.4635049e-06 1.0411291e-05 -1.0784576e-05 -0.0065337647 0 12562000 -0.0065337759 -0.0065337759 1.9871665e-06 6.2803577e-06 1.0113349e-05 -1.0432207e-05 -0.0065337759 0 12562100 -0.0065337866 -0.0065337866 1.9445175e-06 6.1037544e-06 9.8263204e-06 -1.0096522e-05 -0.0065337866 0 12562200 -0.006533797 -0.006533797 1.9022064e-06 5.933435e-06 9.5497516e-06 -9.7765675e-06 -0.006533797 0 12562300 -0.006533807 -0.006533807 1.8603034e-06 5.7691508e-06 9.2832107e-06 -9.4714515e-06 -0.006533807 0 12562400 -0.0065338167 -0.0065338167 1.8188697e-06 5.6106638e-06 9.0262859e-06 -9.1803405e-06 -0.0065338167 0 12562500 -0.0065338261 -0.0065338261 1.7779584e-06 5.4577459e-06 8.7785835e-06 -8.9024542e-06 -0.0065338261 0 12562600 -0.0065338351 -0.0065338351 1.737615e-06 5.3101789e-06 8.5397282e-06 -8.6370622e-06 -0.0065338351 0 12562700 -0.006533844 -0.006533844 1.6978783e-06 5.1677537e-06 8.3093613e-06 -8.38348e-06 -0.006533844 0 12562800 -0.0065338525 -0.0065338525 1.6587812e-06 5.03027e-06 8.0871401e-06 -8.1410664e-06 -0.0065338525 0 12562900 -0.0065338608 -0.0065338608 1.6203512e-06 4.897536e-06 7.8727375e-06 -7.9092201e-06 -0.0065338608 0 12563000 -0.0065338689 -0.0065338689 1.5826106e-06 4.7693678e-06 7.6658407e-06 -7.6873768e-06 -0.0065338689 0 12563100 -0.0065338768 -0.0065338768 1.5455775e-06 4.6455894e-06 7.4661505e-06 -7.4750073e-06 -0.0065338768 0 12563200 -0.0065338844 -0.0065338844 1.5092663e-06 4.5260319e-06 7.2733814e-06 -7.2716145e-06 -0.0065338844 0 12563300 -0.0065338919 -0.0065338919 1.4736873e-06 4.4105335e-06 7.0872597e-06 -7.0767312e-06 -0.0065338919 0 12563400 -0.0065338991 -0.0065338991 1.4388482e-06 4.298939e-06 6.9075242e-06 -6.8899188e-06 -0.0065338991 0 12563500 -0.0065339062 -0.0065339062 1.4047534e-06 4.1910999e-06 6.7339247e-06 -6.7107643e-06 -0.0065339062 0 12563600 -0.0065339132 -0.0065339132 1.3714052e-06 4.0868734e-06 6.5662219e-06 -6.5388797e-06 -0.0065339132 0 12563700 -0.0065339199 -0.0065339199 1.3388034e-06 3.9861229e-06 6.4041867e-06 -6.3738995e-06 -0.0065339199 0 12563800 -0.0065339265 -0.0065339265 1.3069458e-06 3.8887172e-06 6.2475998e-06 -6.2154796e-06 -0.0065339265 0 12563900 -0.006533933 -0.006533933 1.2758286e-06 3.7945304e-06 6.0962514e-06 -6.0632959e-06 -0.006533933 0 12564000 -0.0065339394 -0.0065339394 1.2454465e-06 3.703442e-06 5.9499403e-06 -5.9170428e-06 -0.0065339394 0 12564100 -0.0065339456 -0.0065339456 1.2157926e-06 3.6153361e-06 5.8084741e-06 -5.7764324e-06 -0.0065339456 0 12564200 -0.0065339516 -0.0065339516 1.186859e-06 3.5301016e-06 5.6716683e-06 -5.6411927e-06 -0.0065339516 0 12564300 -0.0065339576 -0.0065339576 1.1586369e-06 3.4476319e-06 5.5393462e-06 -5.5110675e-06 -0.0065339576 0 12564400 -0.0065339635 -0.0065339635 1.1311162e-06 3.3678246e-06 5.4113384e-06 -5.3858144e-06 -0.0065339635 0 12564500 -0.0065339692 -0.0065339692 1.1042865e-06 3.2905815e-06 5.2874827e-06 -5.2652048e-06 -0.0065339692 0 12564600 -0.0065339749 -0.0065339749 1.0781365e-06 3.2158084e-06 5.1676234e-06 -5.1490224e-06 -0.0065339749 0 12564700 -0.0065339804 -0.0065339804 1.0526544e-06 3.1434147e-06 5.0516114e-06 -5.0370629e-06 -0.0065339804 0 12564800 -0.0065339859 -0.0065339859 1.0278281e-06 3.0733135e-06 4.9393037e-06 -4.9291329e-06 -0.0065339859 0 12564900 -0.0065339912 -0.0065339912 1.0036449e-06 3.0054212e-06 4.8305629e-06 -4.8250494e-06 -0.0065339912 0 12565000 -0.0065339965 -0.0065339965 9.8009206e-07 2.9396578e-06 4.7252576e-06 -4.7246392e-06 -0.0065339965 0 12565100 -0.0065340017 -0.0065340017 9.5715644e-07 2.8759461e-06 4.6232615e-06 -4.6277383e-06 -0.0065340017 0 12565200 -0.0065340068 -0.0065340068 9.3482484e-07 2.8142123e-06 4.5244534e-06 -4.5341912e-06 -0.0065340068 0 12565300 -0.0065340118 -0.0065340118 9.1308392e-07 2.7543853e-06 4.4287171e-06 -4.4438506e-06 -0.0065340118 0 12565400 -0.0065340168 -0.0065340168 8.919203e-07 2.6963967e-06 4.3359411e-06 -4.3565768e-06 -0.0065340168 0 12565500 -0.0065340217 -0.0065340217 8.7132059e-07 2.6401809e-06 4.2460181e-06 -4.2722372e-06 -0.0065340217 0 12565600 -0.0065340265 -0.0065340265 8.5127143e-07 2.585675e-06 4.1588454e-06 -4.190706e-06 -0.0065340265 0 12565700 -0.0065340313 -0.0065340313 8.3175951e-07 2.5328182e-06 4.0743241e-06 -4.1118638e-06 -0.0065340313 0 12565800 -0.006534036 -0.006534036 8.1277161e-07 2.4815523e-06 3.9923596e-06 -4.035597e-06 -0.006534036 0 12565900 -0.0065340406 -0.0065340406 7.9429464e-07 2.4318213e-06 3.9128606e-06 -3.961798e-06 -0.0065340406 0 12566000 -0.0065340452 -0.0065340452 7.7631564e-07 2.3835713e-06 3.8357397e-06 -3.8903641e-06 -0.0065340452 0 12566100 -0.0065340497 -0.0065340497 7.588218e-07 2.3367505e-06 3.7609128e-06 -3.821198e-06 -0.0065340497 0 12566200 -0.0065340542 -0.0065340542 7.4180051e-07 2.2913093e-06 3.6882992e-06 -3.7542069e-06 -0.0065340542 0 12566300 -0.0065340586 -0.0065340586 7.2523933e-07 2.2471995e-06 3.6178211e-06 -3.6893026e-06 -0.0065340586 0 12566400 -0.0065340629 -0.0065340629 7.0912603e-07 2.2043752e-06 3.5494039e-06 -3.626401e-06 -0.0065340629 0 12566500 -0.0065340672 -0.0065340672 6.9344859e-07 2.1627921e-06 3.482976e-06 -3.5654223e-06 -0.0065340672 0 12566600 -0.0065340715 -0.0065340715 6.7819521e-07 2.1224075e-06 3.4184683e-06 -3.5062901e-06 -0.0065340715 0 12566700 -0.0065340757 -0.0065340757 6.6335434e-07 2.0831803e-06 3.3558145e-06 -3.4489318e-06 -0.0065340757 0 12566800 -0.0065340799 -0.0065340799 6.4891463e-07 2.0450712e-06 3.2949509e-06 -3.3932782e-06 -0.0065340799 0 12566900 -0.006534084 -0.006534084 6.3486499e-07 2.0080421e-06 3.2358161e-06 -3.3392632e-06 -0.006534084 0 12566958 -0.0065340863 -0.0065340863 6.2702707e-07 1.9874047e-06 3.2028601e-06 -3.3091836e-06 -0.0065340863 0 Loop time of 27.5506 on 1 procs for 6286 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653356461892 -0.00653408630249 -0.00653408630249 Force two-norm initial, final = 5.74351e-05 6.3818e-06 Force max component initial, final = 5.53781e-05 1.39326e-06 Final line search alpha, max atom move = 0.5 6.96629e-07 Iterations, force evaluations = 6286 6287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.077 | 25.077 | 25.077 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53628 | 0.53628 | 0.53628 | 0.0 | 1.95 Output | 0.018573 | 0.018573 | 0.018573 | 0.0 | 0.07 Modify | 0.006813 | 0.006813 | 0.006813 | 0.0 | 0.02 Other | | 1.912 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12566958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12566958 -0.0065302137 -0.0065302137 0.0056271833 -0.0018035782 5.9194589e-05 0.018625933 -0.0065302137 0 12567000 -0.0065302362 -0.0065302362 1.8084446e-05 -0.00029796876 -0.00012524413 0.00047746622 -0.0065302362 0 12567100 -0.006530255 -0.006530255 2.6162863e-06 9.9702019e-06 1.4111083e-05 -1.6232426e-05 -0.006530255 0 12567200 -0.006530273 -0.006530273 2.569834e-06 9.9883963e-06 1.3536711e-05 -1.5815605e-05 -0.006530273 0 12567300 -0.0065302901 -0.0065302901 2.5234292e-06 9.6881509e-06 1.3125073e-05 -1.5242936e-05 -0.0065302901 0 12567400 -0.0065303066 -0.0065303066 2.4763157e-06 9.3985758e-06 1.2729843e-05 -1.4699471e-05 -0.0065303066 0 12567500 -0.0065303225 -0.0065303225 2.4286983e-06 9.1198729e-06 1.2349723e-05 -1.4183501e-05 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-3.3488134e-06 -0.0065308081 0 12574000 -0.0065308126 -0.0065308126 5.542075e-07 2.106071e-06 2.8598762e-06 -3.3033248e-06 -0.0065308126 0 12574100 -0.006530817 -0.006530817 5.4309405e-07 2.0729777e-06 2.8153257e-06 -3.2590212e-06 -0.006530817 0 12574200 -0.0065308214 -0.0065308214 5.3227314e-07 2.0407463e-06 2.7719342e-06 -3.2158611e-06 -0.0065308214 0 12574300 -0.0065308257 -0.0065308257 5.2173623e-07 2.0093489e-06 2.7296644e-06 -3.1738046e-06 -0.0065308257 0 12574400 -0.0065308301 -0.0065308301 5.1147505e-07 1.9787588e-06 2.6884799e-06 -3.1328135e-06 -0.0065308301 0 12574500 -0.0065308343 -0.0065308343 5.0148154e-07 1.9489499e-06 2.6483458e-06 -3.0928511e-06 -0.0065308343 0 12574600 -0.0065308386 -0.0065308386 4.9174789e-07 1.9198973e-06 2.6092286e-06 -3.0538823e-06 -0.0065308386 0 12574700 -0.0065308428 -0.0065308428 4.8226651e-07 1.8915771e-06 2.5710959e-06 -3.0158735e-06 -0.0065308428 0 12574800 -0.006530847 -0.006530847 4.7303003e-07 1.8639659e-06 2.5339165e-06 -2.9787923e-06 -0.006530847 0 12574900 -0.0065308511 -0.0065308511 4.6403131e-07 1.8370415e-06 2.4976602e-06 -2.9426078e-06 -0.0065308511 0 12575000 -0.0065308552 -0.0065308552 4.5526341e-07 1.8107824e-06 2.462298e-06 -2.9072902e-06 -0.0065308552 0 12575100 -0.0065308593 -0.0065308593 4.4671958e-07 1.7851676e-06 2.427802e-06 -2.8728109e-06 -0.0065308593 0 12575200 -0.0065308633 -0.0065308633 4.3839332e-07 1.7601772e-06 2.3941452e-06 -2.8391425e-06 -0.0065308633 0 12575300 -0.0065308673 -0.0065308673 4.3027829e-07 1.7357919e-06 2.3613016e-06 -2.8062587e-06 -0.0065308673 0 12575400 -0.0065308713 -0.0065308713 4.2236834e-07 1.711993e-06 2.3292461e-06 -2.7741341e-06 -0.0065308713 0 12575500 -0.0065308753 -0.0065308753 4.146575e-07 1.6887625e-06 2.2979544e-06 -2.7427444e-06 -0.0065308753 0 12575600 -0.0065308792 -0.0065308792 4.0714002e-07 1.666083e-06 2.2674032e-06 -2.7120662e-06 -0.0065308792 0 12575700 -0.0065308831 -0.0065308831 3.9981028e-07 1.6439379e-06 2.2375701e-06 -2.6820771e-06 -0.0065308831 0 12575800 -0.0065308869 -0.0065308869 3.9266285e-07 1.6223108e-06 2.2084331e-06 -2.6527553e-06 -0.0065308869 0 12575900 -0.0065308908 -0.0065308908 3.8569247e-07 1.6011863e-06 2.1799713e-06 -2.6240802e-06 -0.0065308908 0 12576000 -0.0065308946 -0.0065308946 3.7889403e-07 1.5805491e-06 2.1521645e-06 -2.5960315e-06 -0.0065308946 0 12576100 -0.0065308984 -0.0065308984 3.7226258e-07 1.5603849e-06 2.1249931e-06 -2.5685903e-06 -0.0065308984 0 12576200 -0.0065309021 -0.0065309021 3.6579332e-07 1.5406794e-06 2.0984382e-06 -2.5417377e-06 -0.0065309021 0 12576300 -0.0065309059 -0.0065309059 3.5948161e-07 1.5214193e-06 2.0724816e-06 -2.515456e-06 -0.0065309059 0 12576400 -0.0065309096 -0.0065309096 3.5332294e-07 1.5025913e-06 2.0471056e-06 -2.489728e-06 -0.0065309096 0 12576500 -0.0065309133 -0.0065309133 3.4731292e-07 1.4841827e-06 2.0222932e-06 -2.4645372e-06 -0.0065309133 0 12576600 -0.0065309169 -0.0065309169 3.4144734e-07 1.4661815e-06 1.998028e-06 -2.4398675e-06 -0.0065309169 0 12576700 -0.0065309205 -0.0065309205 3.3572209e-07 1.4485756e-06 1.9742941e-06 -2.4157035e-06 -0.0065309205 0 12576800 -0.0065309242 -0.0065309242 3.3013319e-07 1.4313538e-06 1.9510762e-06 -2.3920305e-06 -0.0065309242 0 12576900 -0.0065309277 -0.0065309277 3.2467678e-07 1.414505e-06 1.9283594e-06 -2.3688341e-06 -0.0065309277 0 12576958 -0.0065309298 -0.0065309298 3.2157129e-07 1.4048994e-06 1.9154076e-06 -2.3555931e-06 -0.0065309298 0 Loop time of 45.8351 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653021370866 -0.00653092976729 -0.00653092980288 Force two-norm initial, final = 5.15488e-05 5.966e-06 Force max component initial, final = 4.93335e-05 1.25218e-06 Final line search alpha, max atom move = 1 1.25218e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.293 | 41.293 | 41.293 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92465 | 0.92465 | 0.92465 | 0.0 | 2.02 Output | 0.060571 | 0.060571 | 0.060571 | 0.0 | 0.13 Modify | 0.031472 | 0.031472 | 0.031472 | 0.0 | 0.07 Other | | 3.525 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12576958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12576958 -0.0065281013 -0.0065281013 0.0041758246 -0.0017722873 1.0958024e-05 0.014288803 -0.0065281013 0 12577000 -0.0065281151 -0.0065281151 1.3890018e-05 -0.0002442549 -8.6343107e-05 0.00037226806 -0.0065281151 0 12577100 -0.006528127 -0.006528127 2.3235496e-06 8.0956848e-06 1.0126476e-05 -1.1251512e-05 -0.006528127 0 12577200 -0.0065281384 -0.0065281384 2.2708892e-06 8.1426945e-06 9.6922739e-06 -1.1022301e-05 -0.0065281384 0 12577300 -0.0065281495 -0.0065281495 2.2194688e-06 7.9105615e-06 9.4140798e-06 -1.0666235e-05 -0.0065281495 0 12577400 -0.0065281602 -0.0065281602 2.1686357e-06 7.6862837e-06 9.146631e-06 -1.0327008e-05 -0.0065281602 0 12577500 -0.0065281705 -0.0065281705 2.1184563e-06 7.4701321e-06 8.888949e-06 -1.0003712e-05 -0.0065281705 0 12577600 -0.0065281805 -0.0065281805 2.068988e-06 7.2617785e-06 8.6406303e-06 -9.6954449e-06 -0.0065281805 0 12577700 -0.0065281902 -0.0065281902 2.0202795e-06 7.0609074e-06 8.4012913e-06 -9.4013602e-06 -0.0065281902 0 12577800 -0.0065281996 -0.0065281996 1.9723722e-06 6.8672175e-06 8.1705658e-06 -9.1206668e-06 -0.0065281996 0 12577900 -0.0065282087 -0.0065282087 1.9253002e-06 6.6804206e-06 7.9481038e-06 -8.8526239e-06 -0.0065282087 0 12578000 -0.0065282176 -0.0065282176 1.8790915e-06 6.5002411e-06 7.7335711e-06 -8.5965378e-06 -0.0065282176 0 12578100 -0.0065282262 -0.0065282262 1.8337687e-06 6.3264155e-06 7.5266484e-06 -8.351758e-06 -0.0065282262 0 12578200 -0.0065282345 -0.0065282345 1.7893492e-06 6.1586918e-06 7.3270305e-06 -8.1176748e-06 -0.0065282345 0 12578300 -0.0065282427 -0.0065282427 1.745846e-06 5.9968287e-06 7.1344256e-06 -7.8937164e-06 -0.0065282427 0 12578400 -0.0065282507 -0.0065282507 1.7032681e-06 5.8405955e-06 6.9485545e-06 -7.6793457e-06 -0.0065282507 0 12578500 -0.0065282584 -0.0065282584 1.661621e-06 5.6897713e-06 6.7691507e-06 -7.474059e-06 -0.0065282584 0 12578600 -0.006528266 -0.006528266 1.6209069e-06 5.5441446e-06 6.5959588e-06 -7.2773827e-06 -0.006528266 0 12578700 -0.0065282734 -0.0065282734 1.5811253e-06 5.403513e-06 6.4287346e-06 -7.0888717e-06 -0.0065282734 0 12578800 -0.0065282806 -0.0065282806 1.5422731e-06 5.2676827e-06 6.2672445e-06 -6.9081079e-06 -0.0065282806 0 12578900 -0.0065282877 -0.0065282877 1.5043451e-06 5.1364679e-06 6.1112648e-06 -6.7346975e-06 -0.0065282877 0 12579000 -0.0065282946 -0.0065282946 1.4673341e-06 5.0096908e-06 5.9605815e-06 -6.5682701e-06 -0.0065282946 0 12579100 -0.0065283014 -0.0065283014 1.4312312e-06 4.887181e-06 5.8149895e-06 -6.408477e-06 -0.0065283014 0 12579200 -0.0065283081 -0.0065283081 1.3960261e-06 4.7687754e-06 5.6742926e-06 -6.2549896e-06 -0.0065283081 0 12579300 -0.0065283146 -0.0065283146 1.3617073e-06 4.6543173e-06 5.5383027e-06 -6.1074982e-06 -0.0065283146 0 12579400 -0.006528321 -0.006528321 1.3282619e-06 4.5436569e-06 5.4068399e-06 -5.9657109e-06 -0.006528321 0 12579500 -0.0065283273 -0.0065283273 1.2956765e-06 4.4366503e-06 5.2797314e-06 -5.8293523e-06 -0.0065283273 0 12579600 -0.0065283335 -0.0065283335 1.2639364e-06 4.3331598e-06 5.156812e-06 -5.6981626e-06 -0.0065283335 0 12579700 -0.0065283396 -0.0065283396 1.2330267e-06 4.2330531e-06 5.0379231e-06 -5.5718962e-06 -0.0065283396 0 12579800 -0.0065283455 -0.0065283455 1.2029317e-06 4.1362036e-06 4.9229129e-06 -5.4503214e-06 -0.0065283455 0 12579900 -0.0065283514 -0.0065283514 1.1736354e-06 4.0424895e-06 4.8116358e-06 -5.3332192e-06 -0.0065283514 0 12580000 -0.0065283572 -0.0065283572 1.1451213e-06 3.9517944e-06 4.7039519e-06 -5.2203824e-06 -0.0065283572 0 12580100 -0.0065283629 -0.0065283629 1.1173728e-06 3.8640063e-06 4.5997275e-06 -5.1116153e-06 -0.0065283629 0 12580200 -0.0065283685 -0.0065283685 1.0903731e-06 3.7790178e-06 4.4988341e-06 -5.0067325e-06 -0.0065283685 0 12580300 -0.0065283741 -0.0065283741 1.0641052e-06 3.6967258e-06 4.4011484e-06 -4.9055585e-06 -0.0065283741 0 12580400 -0.0065283795 -0.0065283795 1.0385522e-06 3.6170316e-06 4.3065521e-06 -4.8079272e-06 -0.0065283795 0 12580500 -0.0065283849 -0.0065283849 1.0136969e-06 3.53984e-06 4.2149319e-06 -4.7136813e-06 -0.0065283849 0 12580600 -0.0065283902 -0.0065283902 9.8952251e-07 3.46506e-06 4.1261789e-06 -4.6226714e-06 -0.0065283902 0 12580700 -0.0065283954 -0.0065283954 9.6601214e-07 3.3926041e-06 4.0401884e-06 -4.5347561e-06 -0.0065283954 0 12580800 -0.0065284006 -0.0065284006 9.4314905e-07 3.3223882e-06 3.9568603e-06 -4.4498013e-06 -0.0065284006 0 12580900 -0.0065284057 -0.0065284057 9.2091669e-07 3.2543315e-06 3.8760981e-06 -4.3676795e-06 -0.0065284057 0 12581000 -0.0065284108 -0.0065284108 8.9929867e-07 3.1883566e-06 3.7978093e-06 -4.2882698e-06 -0.0065284108 0 12581100 -0.0065284158 -0.0065284158 8.7827884e-07 3.1243889e-06 3.7219051e-06 -4.2114575e-06 -0.0065284158 0 12581200 -0.0065284207 -0.0065284207 8.5784125e-07 3.0623568e-06 3.6483002e-06 -4.1371333e-06 -0.0065284207 0 12581300 -0.0065284256 -0.0065284256 8.3797025e-07 3.0021917e-06 3.5769126e-06 -4.0651936e-06 -0.0065284256 0 12581400 -0.0065284304 -0.0065284304 8.1865041e-07 2.9438274e-06 3.5076636e-06 -3.9955398e-06 -0.0065284304 0 12581500 -0.0065284352 -0.0065284352 7.998666e-07 2.8872004e-06 3.4404774e-06 -3.928078e-06 -0.0065284352 0 12581600 -0.0065284399 -0.0065284399 7.8160398e-07 2.8322497e-06 3.3752813e-06 -3.8627191e-06 -0.0065284399 0 12581700 -0.0065284445 -0.0065284445 7.6384802e-07 2.7789164e-06 3.3120055e-06 -3.7993779e-06 -0.0065284445 0 12581800 -0.0065284492 -0.0065284492 7.4658446e-07 2.7271443e-06 3.2505827e-06 -3.7379737e-06 -0.0065284492 0 12581900 -0.0065284537 -0.0065284537 7.297994e-07 2.676879e-06 3.1909484e-06 -3.6784292e-06 -0.0065284537 0 12582000 -0.0065284583 -0.0065284583 7.134792e-07 2.6280684e-06 3.1330404e-06 -3.6206712e-06 -0.0065284583 0 12582100 -0.0065284628 -0.0065284628 6.9761058e-07 2.5806622e-06 3.076799e-06 -3.5646295e-06 -0.0065284628 0 12582200 -0.0065284672 -0.0065284672 6.8218053e-07 2.5346121e-06 3.0221668e-06 -3.5102373e-06 -0.0065284672 0 12582300 -0.0065284716 -0.0065284716 6.6717641e-07 2.4898717e-06 2.9690885e-06 -3.457431e-06 -0.0065284716 0 12582400 -0.006528476 -0.006528476 6.5258587e-07 2.4463964e-06 2.917511e-06 -3.4061497e-06 -0.006528476 0 12582500 -0.0065284803 -0.0065284803 6.3839686e-07 2.404143e-06 2.8673831e-06 -3.3563355e-06 -0.0065284803 0 12582600 -0.0065284846 -0.0065284846 6.2459766e-07 2.3630702e-06 2.8186556e-06 -3.3079328e-06 -0.0065284846 0 12582700 -0.0065284888 -0.0065284888 6.1117685e-07 2.3231382e-06 2.7712812e-06 -3.2608888e-06 -0.0065284888 0 12582800 -0.0065284931 -0.0065284931 5.9812332e-07 2.2843085e-06 2.7252143e-06 -3.2151528e-06 -0.0065284931 0 12582900 -0.0065284972 -0.0065284972 5.8542627e-07 2.2465444e-06 2.680411e-06 -3.1706766e-06 -0.0065284972 0 12583000 -0.0065285014 -0.0065285014 5.7307516e-07 2.2098102e-06 2.6368292e-06 -3.1274139e-06 -0.0065285014 0 12583100 -0.0065285055 -0.0065285055 5.610598e-07 2.1740717e-06 2.5944281e-06 -3.0853204e-06 -0.0065285055 0 12583200 -0.0065285096 -0.0065285096 5.4937024e-07 2.139296e-06 2.5531686e-06 -3.0443539e-06 -0.0065285096 0 12583300 -0.0065285136 -0.0065285136 5.3799682e-07 2.1054513e-06 2.5130131e-06 -3.0044739e-06 -0.0065285136 0 12583400 -0.0065285177 -0.0065285177 5.2693017e-07 2.0725071e-06 2.4739251e-06 -2.9656417e-06 -0.0065285177 0 12583500 -0.0065285216 -0.0065285216 5.1616118e-07 2.0404338e-06 2.4358698e-06 -2.92782e-06 -0.0065285216 0 12583600 -0.0065285256 -0.0065285256 5.0568101e-07 2.009203e-06 2.3988134e-06 -2.8909734e-06 -0.0065285256 0 12583700 -0.0065285295 -0.0065285295 4.9548107e-07 1.9787876e-06 2.3627235e-06 -2.8550678e-06 -0.0065285295 0 12583800 -0.0065285334 -0.0065285334 4.8555304e-07 1.949161e-06 2.3275687e-06 -2.8200706e-06 -0.0065285334 0 12583900 -0.0065285373 -0.0065285373 4.7588881e-07 1.9202979e-06 2.293319e-06 -2.7859504e-06 -0.0065285373 0 12584000 -0.0065285411 -0.0065285411 4.6648057e-07 1.8921737e-06 2.2599453e-06 -2.7526773e-06 -0.0065285411 0 12584100 -0.006528545 -0.006528545 4.5732069e-07 1.864765e-06 2.2274196e-06 -2.7202225e-06 -0.006528545 0 12584200 -0.0065285487 -0.0065285487 4.4840178e-07 1.8380489e-06 2.1957148e-06 -2.6885584e-06 -0.0065285487 0 12584300 -0.0065285525 -0.0065285525 4.397167e-07 1.8120035e-06 2.1648051e-06 -2.6576585e-06 -0.0065285525 0 12584400 -0.0065285562 -0.0065285562 4.3125852e-07 1.7866077e-06 2.1346651e-06 -2.6274973e-06 -0.0065285562 0 12584500 -0.00652856 -0.00652856 4.2302049e-07 1.761841e-06 2.1052709e-06 -2.5980504e-06 -0.00652856 0 12584600 -0.0065285636 -0.0065285636 4.149961e-07 1.7376837e-06 2.0765989e-06 -2.5692944e-06 -0.0065285636 0 12584700 -0.0065285673 -0.0065285673 4.0717902e-07 1.7141169e-06 2.0486268e-06 -2.5412067e-06 -0.0065285673 0 12584800 -0.0065285709 -0.0065285709 3.9956312e-07 1.6911223e-06 2.0213327e-06 -2.5137656e-06 -0.0065285709 0 12584900 -0.0065285746 -0.0065285746 3.9214247e-07 1.6686821e-06 1.9946958e-06 -2.4869505e-06 -0.0065285746 0 12585000 -0.0065285782 -0.0065285782 3.8491129e-07 1.6467793e-06 1.9686957e-06 -2.4607411e-06 -0.0065285782 0 12585100 -0.0065285817 -0.0065285817 3.7786404e-07 1.6253975e-06 1.943313e-06 -2.4351184e-06 -0.0065285817 0 12585200 -0.0065285853 -0.0065285853 3.7099527e-07 1.6045208e-06 1.9185289e-06 -2.4100639e-06 -0.0065285853 0 12585300 -0.0065285888 -0.0065285888 3.6429977e-07 1.5841338e-06 1.8943251e-06 -2.3855596e-06 -0.0065285888 0 12585400 -0.0065285923 -0.0065285923 3.5777245e-07 1.5642217e-06 1.8706842e-06 -2.3615885e-06 -0.0065285923 0 12585500 -0.0065285958 -0.0065285958 3.514084e-07 1.5447703e-06 1.8475891e-06 -2.3381342e-06 -0.0065285958 0 12585600 -0.0065285992 -0.0065285992 3.4520285e-07 1.5257657e-06 1.8250236e-06 -2.3151807e-06 -0.0065285992 0 12585700 -0.0065286027 -0.0065286027 3.391512e-07 1.5071946e-06 1.8029718e-06 -2.2927128e-06 -0.0065286027 0 12585800 -0.0065286061 -0.0065286061 3.3324894e-07 1.4890441e-06 1.7814184e-06 -2.2707157e-06 -0.0065286061 0 12585900 -0.0065286095 -0.0065286095 3.2749178e-07 1.4713019e-06 1.7603487e-06 -2.2491753e-06 -0.0065286095 0 12586000 -0.0065286129 -0.0065286129 3.2187548e-07 1.4539558e-06 1.7397486e-06 -2.2280779e-06 -0.0065286129 0 12586100 -0.0065286163 -0.0065286163 3.1639601e-07 1.4369943e-06 1.7196041e-06 -2.2074104e-06 -0.0065286163 0 12586200 -0.0065286196 -0.0065286196 3.110494e-07 1.4204062e-06 1.6999021e-06 -2.1871601e-06 -0.0065286196 0 12586300 -0.0065286229 -0.0065286229 3.0583186e-07 1.4041806e-06 1.6806297e-06 -2.1673147e-06 -0.0065286229 0 12586400 -0.0065286262 -0.0065286262 3.0073967e-07 1.388307e-06 1.6617745e-06 -2.1478625e-06 -0.0065286262 0 12586500 -0.0065286295 -0.0065286295 2.9576925e-07 1.3727754e-06 1.6433245e-06 -2.1287921e-06 -0.0065286295 0 12586600 -0.0065286328 -0.0065286328 2.9091714e-07 1.3575759e-06 1.6252681e-06 -2.1100925e-06 -0.0065286328 0 12586700 -0.006528636 -0.006528636 2.8617996e-07 1.3426991e-06 1.607594e-06 -2.0917532e-06 -0.006528636 0 12586800 -0.0065286393 -0.0065286393 2.8155446e-07 1.3281358e-06 1.5902915e-06 -2.0737639e-06 -0.0065286393 0 12586900 -0.0065286425 -0.0065286425 2.7703749e-07 1.3138771e-06 1.57335e-06 -2.0561147e-06 -0.0065286425 0 12586958 -0.0065286443 -0.0065286443 2.7446615e-07 1.3057433e-06 1.5636854e-06 -2.0460303e-06 -0.0065286443 0 Loop time of 46.4107 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652810133404 -0.00652864429801 -0.00652864432997 Force two-norm initial, final = 3.97675e-05 5.65333e-06 Force max component initial, final = 3.7862e-05 1.10117e-06 Final line search alpha, max atom move = 1 1.10117e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.981 | 41.981 | 41.981 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1829 | 1.1829 | 1.1829 | 0.0 | 2.55 Output | 0.0036674 | 0.0036674 | 0.0036674 | 0.0 | 0.01 Modify | 0.064272 | 0.064272 | 0.064272 | 0.0 | 0.14 Other | | 3.179 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12586958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12586958 -0.0065265314 -0.0065265314 0.0031608385 -0.0013814809 4.1984556e-05 0.010822012 -0.0065265314 0 12587000 -0.0065265398 -0.0065265398 1.074113e-05 -0.00018683054 -6.3401176e-05 0.0002824551 -0.0065265398 0 12587100 -0.0065265479 -0.0065265479 1.9825397e-06 6.5818576e-06 7.5196974e-06 -8.1539361e-06 -0.0065265479 0 12587200 -0.0065265558 -0.0065265558 1.9339442e-06 6.6188898e-06 7.2010435e-06 -8.0181006e-06 -0.0065265558 0 12587300 -0.0065265634 -0.0065265634 1.8867991e-06 6.4394814e-06 7.0048721e-06 -7.7839561e-06 -0.0065265634 0 12587400 -0.0065265709 -0.0065265709 1.8406021e-06 6.265918e-06 6.8160438e-06 -7.5601555e-06 -0.0065265709 0 12587500 -0.0065265781 -0.0065265781 1.7953653e-06 6.0984323e-06 6.6338482e-06 -7.3461844e-06 -0.0065265781 0 12587600 -0.0065265851 -0.0065265851 1.7510972e-06 5.9367873e-06 6.458023e-06 -7.1415186e-06 -0.0065265851 0 12587700 -0.006526592 -0.006526592 1.7078027e-06 5.7807553e-06 6.2883183e-06 -6.9456655e-06 -0.006526592 0 12587800 -0.0065265987 -0.0065265987 1.6654834e-06 5.630118e-06 6.1244952e-06 -6.7581629e-06 -0.0065265987 0 12587900 -0.0065266052 -0.0065266052 1.6241382e-06 5.4846662e-06 5.9663245e-06 -6.5785761e-06 -0.0065266052 0 12588000 -0.0065266116 -0.0065266116 1.5837634e-06 5.3441998e-06 5.8135869e-06 -6.4064964e-06 -0.0065266116 0 12588100 -0.0065266178 -0.0065266178 1.5443532e-06 5.2085268e-06 5.6660726e-06 -6.2415397e-06 -0.0065266178 0 12588200 -0.0065266239 -0.0065266239 1.5058998e-06 5.0774634e-06 5.5235803e-06 -6.0833443e-06 -0.0065266239 0 12588300 -0.0065266299 -0.0065266299 1.4683936e-06 4.9508334e-06 5.3859173e-06 -5.9315698e-06 -0.0065266299 0 12588400 -0.0065266358 -0.0065266358 1.4318237e-06 4.8284679e-06 5.2528989e-06 -5.7858956e-06 -0.0065266358 0 12588500 -0.0065266415 -0.0065266415 1.3961779e-06 4.710205e-06 5.1243481e-06 -5.6460194e-06 -0.0065266415 0 12588600 -0.0065266471 -0.0065266471 1.3614426e-06 4.5958893e-06 5.0000952e-06 -5.5116566e-06 -0.0065266471 0 12588700 -0.0065266527 -0.0065266527 1.3276037e-06 4.4853722e-06 4.8799775e-06 -5.3825385e-06 -0.0065266527 0 12588800 -0.0065266581 -0.0065266581 1.294646e-06 4.3785106e-06 4.7638391e-06 -5.2584117e-06 -0.0065266581 0 12588900 -0.0065266634 -0.0065266634 1.2625537e-06 4.2751678e-06 4.6515304e-06 -5.1390371e-06 -0.0065266634 0 12589000 -0.0065266687 -0.0065266687 1.2313105e-06 4.1752122e-06 4.5429079e-06 -5.0241886e-06 -0.0065266687 0 12589100 -0.0065266738 -0.0065266738 1.2008996e-06 4.0785178e-06 4.437834e-06 -4.9136529e-06 -0.0065266738 0 12589200 -0.0065266789 -0.0065266789 1.171304e-06 3.9849636e-06 4.3361767e-06 -4.8072283e-06 -0.0065266789 0 12589300 -0.0065266839 -0.0065266839 1.1425062e-06 3.8944335e-06 4.2378093e-06 -4.7047241e-06 -0.0065266839 0 12589400 -0.0065266888 -0.0065266888 1.1144888e-06 3.8068161e-06 4.1426101e-06 -4.6059599e-06 -0.0065266888 0 12589500 -0.0065266937 -0.0065266937 1.087234e-06 3.7220042e-06 4.0504626e-06 -4.5107648e-06 -0.0065266937 0 12589600 -0.0065266985 -0.0065266985 1.0607242e-06 3.6398953e-06 3.9612547e-06 -4.4189774e-06 -0.0065266985 0 12589700 -0.0065267032 -0.0065267032 1.0349417e-06 3.5603907e-06 3.8748789e-06 -4.3304445e-06 -0.0065267032 0 12589800 -0.0065267079 -0.0065267079 1.0098688e-06 3.4833955e-06 3.7912319e-06 -4.245021e-06 -0.0065267079 0 12589900 -0.0065267125 -0.0065267125 9.8548802e-07 3.408819e-06 3.7102145e-06 -4.1625694e-06 -0.0065267125 0 12590000 -0.006526717 -0.006526717 9.6178191e-07 3.3365735e-06 3.6317315e-06 -4.0829594e-06 -0.006526717 0 12590100 -0.0065267215 -0.0065267215 9.3873325e-07 3.2665753e-06 3.5556916e-06 -4.0060671e-06 -0.0065267215 0 12590200 -0.006526726 -0.006526726 9.1632497e-07 3.1987436e-06 3.4820066e-06 -3.9317753e-06 -0.006526726 0 12590300 -0.0065267303 -0.0065267303 8.9454025e-07 3.1330009e-06 3.4105924e-06 -3.8599725e-06 -0.0065267303 0 12590400 -0.0065267347 -0.0065267347 8.7336252e-07 3.0692727e-06 3.3413676e-06 -3.7905528e-06 -0.0065267347 0 12590500 -0.006526739 -0.006526739 8.5277543e-07 3.0074874e-06 3.2742544e-06 -3.7234155e-06 -0.006526739 0 12590600 -0.0065267432 -0.0065267432 8.3276294e-07 2.9475761e-06 3.2091778e-06 -3.6584652e-06 -0.0065267432 0 12590700 -0.0065267474 -0.0065267474 8.1330931e-07 2.8894728e-06 3.1460659e-06 -3.5956108e-06 -0.0065267474 0 12590800 -0.0065267516 -0.0065267516 7.9439906e-07 2.8331138e-06 3.0848493e-06 -3.5347659e-06 -0.0065267516 0 12590900 -0.0065267557 -0.0065267557 7.7601703e-07 2.7784378e-06 3.0254614e-06 -3.4758481e-06 -0.0065267557 0 12591000 -0.0065267598 -0.0065267598 7.5814841e-07 2.7253861e-06 2.9678384e-06 -3.4187793e-06 -0.0065267598 0 12591100 -0.0065267638 -0.0065267638 7.4077868e-07 2.6739021e-06 2.9119185e-06 -3.3634846e-06 -0.0065267638 0 12591200 -0.0065267678 -0.0065267678 7.2389362e-07 2.6239314e-06 2.8576426e-06 -3.3098931e-06 -0.0065267678 0 12591300 -0.0065267718 -0.0065267718 7.0747939e-07 2.5754215e-06 2.8049538e-06 -3.2579371e-06 -0.0065267718 0 12591400 -0.0065267757 -0.0065267757 6.9152247e-07 2.5283222e-06 2.7537972e-06 -3.207552e-06 -0.0065267757 0 12591500 -0.0065267796 -0.0065267796 6.7600961e-07 2.482585e-06 2.7041201e-06 -3.1586762e-06 -0.0065267796 0 12591600 -0.0065267835 -0.0065267835 6.6092797e-07 2.4381632e-06 2.6558718e-06 -3.1112511e-06 -0.0065267835 0 12591700 -0.0065267873 -0.0065267873 6.4626495e-07 2.3950118e-06 2.6090035e-06 -3.0652205e-06 -0.0065267873 0 12591800 -0.0065267911 -0.0065267911 6.3200835e-07 2.3530878e-06 2.5634682e-06 -3.0205309e-06 -0.0065267911 0 12591900 -0.0065267949 -0.0065267949 6.1814624e-07 2.3123495e-06 2.5192206e-06 -2.9771314e-06 -0.0065267949 0 12592000 -0.0065267987 -0.0065267987 6.0466704e-07 2.2727569e-06 2.4762173e-06 -2.934973e-06 -0.0065267987 0 12592100 -0.0065268024 -0.0065268024 5.9155945e-07 2.2342713e-06 2.4344163e-06 -2.8940093e-06 -0.0065268024 0 12592200 -0.0065268061 -0.0065268061 5.7881249e-07 2.1968558e-06 2.3937773e-06 -2.8541956e-06 -0.0065268061 0 12592300 -0.0065268097 -0.0065268097 5.664155e-07 2.1604745e-06 2.3542614e-06 -2.8154894e-06 -0.0065268097 0 12592400 -0.0065268133 -0.0065268133 5.5435809e-07 2.1250929e-06 2.3158312e-06 -2.7778499e-06 -0.0065268133 0 12592500 -0.006526817 -0.006526817 5.4263019e-07 2.090678e-06 2.2784506e-06 -2.7412381e-06 -0.006526817 0 12592600 -0.0065268205 -0.0065268205 5.31222e-07 2.0571978e-06 2.242085e-06 -2.7056168e-06 -0.0065268205 0 12592700 -0.0065268241 -0.0065268241 5.2012399e-07 2.0246214e-06 2.2067007e-06 -2.6709502e-06 -0.0065268241 0 12592800 -0.0065268276 -0.0065268276 5.0932695e-07 1.9929193e-06 2.1722658e-06 -2.6372042e-06 -0.0065268276 0 12592900 -0.0065268311 -0.0065268311 4.9882188e-07 1.9620628e-06 2.138749e-06 -2.6043461e-06 -0.0065268311 0 12593000 -0.0065268346 -0.0065268346 4.886001e-07 1.9320244e-06 2.1061204e-06 -2.5723445e-06 -0.0065268346 0 12593100 -0.0065268381 -0.0065268381 4.7865313e-07 1.9027775e-06 2.0743512e-06 -2.5411693e-06 -0.0065268381 0 12593200 -0.0065268415 -0.0065268415 4.6897278e-07 1.8742965e-06 2.0434136e-06 -2.5107918e-06 -0.0065268415 0 12593300 -0.0065268449 -0.0065268449 4.5955112e-07 1.8465569e-06 2.0132808e-06 -2.4811843e-06 -0.0065268449 0 12593400 -0.0065268483 -0.0065268483 4.503804e-07 1.8195346e-06 1.983927e-06 -2.4523204e-06 -0.0065268483 0 12593500 -0.0065268517 -0.0065268517 4.4145315e-07 1.793207e-06 1.9553272e-06 -2.4241747e-06 -0.0065268517 0 12593600 -0.006526855 -0.006526855 4.3276212e-07 1.7675517e-06 1.9274574e-06 -2.3967227e-06 -0.006526855 0 12593700 -0.0065268584 -0.0065268584 4.2430027e-07 1.7425475e-06 1.9002944e-06 -2.3699411e-06 -0.0065268584 0 12593800 -0.0065268617 -0.0065268617 4.1606076e-07 1.7181738e-06 1.8738159e-06 -2.3438075e-06 -0.0065268617 0 12593900 -0.006526865 -0.006526865 4.0803701e-07 1.6944108e-06 1.8480004e-06 -2.3183002e-06 -0.006526865 0 12594000 -0.0065268682 -0.0065268682 4.0022257e-07 1.6712393e-06 1.8228269e-06 -2.2933986e-06 -0.0065268682 0 12594100 -0.0065268715 -0.0065268715 3.9261125e-07 1.6486408e-06 1.7982756e-06 -2.2690827e-06 -0.0065268715 0 12594200 -0.0065268747 -0.0065268747 3.8519703e-07 1.6265975e-06 1.774327e-06 -2.2453334e-06 -0.0065268747 0 12594300 -0.006526878 -0.006526878 3.7797406e-07 1.6050922e-06 1.7509624e-06 -2.2221324e-06 -0.006526878 0 12594400 -0.0065268812 -0.0065268812 3.709367e-07 1.5841084e-06 1.7281638e-06 -2.199462e-06 -0.0065268812 0 12594500 -0.0065268843 -0.0065268843 3.6407944e-07 1.5636298e-06 1.7059138e-06 -2.1773053e-06 -0.0065268843 0 12594600 -0.0065268875 -0.0065268875 3.57397e-07 1.5436412e-06 1.6841956e-06 -2.1556457e-06 -0.0065268875 0 12594700 -0.0065268906 -0.0065268906 3.5088423e-07 1.5241275e-06 1.6629929e-06 -2.1344677e-06 -0.0065268906 0 12594800 -0.0065268938 -0.0065268938 3.4453612e-07 1.5050743e-06 1.6422902e-06 -2.1137562e-06 -0.0065268938 0 12594900 -0.0065268969 -0.0065268969 3.3834787e-07 1.4864678e-06 1.6220723e-06 -2.0934965e-06 -0.0065268969 0 12595000 -0.0065269 -0.0065269 3.3231478e-07 1.4682943e-06 1.6023246e-06 -2.0736746e-06 -0.0065269 0 12595100 -0.0065269031 -0.0065269031 3.2643233e-07 1.4505411e-06 1.583033e-06 -2.0542771e-06 -0.0065269031 0 12595200 -0.0065269061 -0.0065269061 3.2069611e-07 1.4331955e-06 1.5641839e-06 -2.035291e-06 -0.0065269061 0 12595300 -0.0065269092 -0.0065269092 3.1510189e-07 1.4162454e-06 1.5457641e-06 -2.0167038e-06 -0.0065269092 0 12595400 -0.0065269122 -0.0065269122 3.0964551e-07 1.399679e-06 1.5277609e-06 -1.9985033e-06 -0.0065269122 0 12595500 -0.0065269152 -0.0065269152 3.0432301e-07 1.3834851e-06 1.510162e-06 -1.9806781e-06 -0.0065269152 0 12595600 -0.0065269182 -0.0065269182 2.9913052e-07 1.3676528e-06 1.4929555e-06 -1.9632168e-06 -0.0065269182 0 12595700 -0.0065269212 -0.0065269212 2.9406428e-07 1.3521714e-06 1.4761301e-06 -1.9461087e-06 -0.0065269212 0 12595800 -0.0065269242 -0.0065269242 2.8912065e-07 1.3370308e-06 1.4596745e-06 -1.9293434e-06 -0.0065269242 0 12595900 -0.0065269271 -0.0065269271 2.8429612e-07 1.3222211e-06 1.4435781e-06 -1.9129109e-06 -0.0065269271 0 12596000 -0.0065269301 -0.0065269301 2.7958729e-07 1.3077327e-06 1.4278306e-06 -1.8968014e-06 -0.0065269301 0 12596100 -0.006526933 -0.006526933 2.7499085e-07 1.2935564e-06 1.4124218e-06 -1.8810056e-06 -0.006526933 0 12596200 -0.0065269359 -0.0065269359 2.705036e-07 1.2796833e-06 1.3973422e-06 -1.8655146e-06 -0.0065269359 0 12596300 -0.0065269388 -0.0065269388 2.6612245e-07 1.2661047e-06 1.3825823e-06 -1.8503196e-06 -0.0065269388 0 12596400 -0.0065269417 -0.0065269417 2.6184438e-07 1.2528124e-06 1.368133e-06 -1.8354122e-06 -0.0065269417 0 12596500 -0.0065269446 -0.0065269446 2.5766649e-07 1.2397981e-06 1.3539857e-06 -1.8207844e-06 -0.0065269446 0 12596600 -0.0065269474 -0.0065269474 2.5358597e-07 1.2270543e-06 1.3401319e-06 -1.8064283e-06 -0.0065269474 0 12596700 -0.0065269503 -0.0065269503 2.4960006e-07 1.2145731e-06 1.3265633e-06 -1.7923363e-06 -0.0065269503 0 12596800 -0.0065269531 -0.0065269531 2.4570614e-07 1.2023475e-06 1.3132721e-06 -1.7785011e-06 -0.0065269531 0 12596900 -0.0065269559 -0.0065269559 2.4190163e-07 1.1903702e-06 1.3002505e-06 -1.7649158e-06 -0.0065269559 0 12596958 -0.0065269575 -0.0065269575 2.39735e-07 1.1835345e-06 1.2928185e-06 -1.7571481e-06 -0.0065269575 0 Loop time of 46.4185 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065265313526 -0.00652695750251 -0.00652695753056 Force two-norm initial, final = 3.03531e-05 5.29533e-06 Force max component initial, final = 2.8685e-05 9.92824e-07 Final line search alpha, max atom move = 1 9.92824e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.709 | 41.709 | 41.709 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1079 | 1.1079 | 1.1079 | 0.0 | 2.39 Output | 0.036021 | 0.036021 | 0.036021 | 0.0 | 0.08 Modify | 0.05191 | 0.05191 | 0.05191 | 0.0 | 0.11 Other | | 3.514 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12596958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12596958 -0.0065255192 -0.0065255192 0.0021750122 -0.00095281571 5.338448e-05 0.0074244678 -0.0065255192 0 12597000 -0.0065255238 -0.0065255238 7.542605e-06 -0.00012875196 -4.2602699e-05 0.00019398247 -0.0065255238 0 12597100 -0.0065255291 -0.0065255291 1.5234963e-06 4.855471e-06 5.2227885e-06 -5.5077706e-06 -0.0065255291 0 12597200 -0.0065255343 -0.0065255343 1.484827e-06 4.8827706e-06 5.0099792e-06 -5.4382687e-06 -0.0065255343 0 12597300 -0.0065255394 -0.0065255394 1.4474417e-06 4.7592783e-06 4.8826829e-06 -5.2996361e-06 -0.0065255394 0 12597400 -0.0065255444 -0.0065255444 1.410995e-06 4.6396254e-06 4.7599797e-06 -5.16662e-06 -0.0065255444 0 12597500 -0.0065255492 -0.0065255492 1.3754741e-06 4.5239909e-06 4.6414012e-06 -5.0389698e-06 -0.0065255492 0 12597600 -0.006525554 -0.006525554 1.3408651e-06 4.4122248e-06 4.5267916e-06 -4.916421e-06 -0.006525554 0 12597700 -0.0065255587 -0.0065255587 1.3071536e-06 4.3041824e-06 4.4160024e-06 -4.7987241e-06 -0.0065255587 0 12597800 -0.0065255633 -0.0065255633 1.2743241e-06 4.1997249e-06 4.3088907e-06 -4.6856435e-06 -0.0065255633 0 12597900 -0.0065255678 -0.0065255678 1.2423606e-06 4.098719e-06 4.2053199e-06 -4.576957e-06 -0.0065255678 0 12598000 -0.0065255723 -0.0065255723 1.2112468e-06 4.0010366e-06 4.1051584e-06 -4.4724546e-06 -0.0065255723 0 12598100 -0.0065255767 -0.0065255767 1.1809656e-06 3.906555e-06 4.0082801e-06 -4.3719383e-06 -0.0065255767 0 12598200 -0.006525581 -0.006525581 1.1514999e-06 3.8151561e-06 3.914564e-06 -4.2752205e-06 -0.006525581 0 12598300 -0.0065255852 -0.0065255852 1.1228321e-06 3.7267268e-06 3.8238936e-06 -4.182124e-06 -0.0065255852 0 12598400 -0.0065255894 -0.0065255894 1.0949448e-06 3.6411582e-06 3.7361575e-06 -4.0924813e-06 -0.0065255894 0 12598500 -0.0065255935 -0.0065255935 1.0678201e-06 3.5583458e-06 3.6512483e-06 -4.0061338e-06 -0.0065255935 0 12598600 -0.0065255976 -0.0065255976 1.0414404e-06 3.4781894e-06 3.569063e-06 -3.9229313e-06 -0.0065255976 0 12598700 -0.0065256016 -0.0065256016 1.0157878e-06 3.4005924e-06 3.4895027e-06 -3.8427316e-06 -0.0065256016 0 12598800 -0.0065256055 -0.0065256055 9.908448e-07 3.3254623e-06 3.4124722e-06 -3.7654001e-06 -0.0065256055 0 12598900 -0.0065256094 -0.0065256094 9.6659376e-07 3.25271e-06 3.3378803e-06 -3.690809e-06 -0.0065256094 0 12599000 -0.0065256133 -0.0065256133 9.4301727e-07 3.1822501e-06 3.2656391e-06 -3.6188373e-06 -0.0065256133 0 12599100 -0.0065256171 -0.0065256171 9.2009807e-07 3.1140001e-06 3.1956643e-06 -3.5493702e-06 -0.0065256171 0 12599200 -0.0065256209 -0.0065256209 8.9781912e-07 3.0478812e-06 3.1278747e-06 -3.4822985e-06 -0.0065256209 0 12599300 -0.0065256246 -0.0065256246 8.7616358e-07 2.9838173e-06 3.0621924e-06 -3.417519e-06 -0.0065256246 0 12599400 -0.0065256283 -0.0065256283 8.5511488e-07 2.9217354e-06 2.9985425e-06 -3.3549332e-06 -0.0065256283 0 12599500 -0.0065256319 -0.0065256319 8.3465668e-07 2.8615653e-06 2.9368528e-06 -3.294448e-06 -0.0065256319 0 12599600 -0.0065256356 -0.0065256356 8.1477294e-07 2.8032393e-06 2.8770541e-06 -3.2359746e-06 -0.0065256356 0 12599700 -0.0065256391 -0.0065256391 7.9544791e-07 2.7466926e-06 2.8190797e-06 -3.1794286e-06 -0.0065256391 0 12599800 -0.0065256427 -0.0065256427 7.7666613e-07 2.6918626e-06 2.7628656e-06 -3.1247299e-06 -0.0065256427 0 12599900 -0.0065256462 -0.0065256462 7.5841244e-07 2.6386893e-06 2.70835e-06 -3.071802e-06 -0.0065256462 0 12600000 -0.0065256497 -0.0065256497 7.4067202e-07 2.5871147e-06 2.6554737e-06 -3.0205724e-06 -0.0065256497 0 12600100 -0.0065256531 -0.0065256531 7.2343035e-07 2.5370834e-06 2.6041796e-06 -2.970972e-06 -0.0065256531 0 12600200 -0.0065256565 -0.0065256565 7.0667324e-07 2.4885417e-06 2.5544128e-06 -2.9229348e-06 -0.0065256565 0 12600300 -0.0065256599 -0.0065256599 6.9038682e-07 2.4414381e-06 2.5061204e-06 -2.876398e-06 -0.0065256599 0 12600400 -0.0065256633 -0.0065256633 6.7455755e-07 2.395723e-06 2.4592516e-06 -2.8313019e-06 -0.0065256633 0 12600500 -0.0065256666 -0.0065256666 6.5917223e-07 2.3513488e-06 2.4137574e-06 -2.7875895e-06 -0.0065256666 0 12600600 -0.0065256699 -0.0065256699 6.4421796e-07 2.3082695e-06 2.3695907e-06 -2.7452063e-06 -0.0065256699 0 12600700 -0.0065256732 -0.0065256732 6.2968219e-07 2.2664408e-06 2.3267062e-06 -2.7041004e-06 -0.0065256732 0 12600800 -0.0065256765 -0.0065256765 6.1555267e-07 2.2258201e-06 2.2850602e-06 -2.6642223e-06 -0.0065256765 0 12600900 -0.0065256797 -0.0065256797 6.0181748e-07 2.1863666e-06 2.2446107e-06 -2.6255248e-06 -0.0065256797 0 12601000 -0.0065256829 -0.0065256829 5.8846501e-07 2.1480406e-06 2.2053171e-06 -2.5879626e-06 -0.0065256829 0 12601100 -0.0065256861 -0.0065256861 5.7548396e-07 2.1108041e-06 2.1671405e-06 -2.5514927e-06 -0.0065256861 0 12601200 -0.0065256892 -0.0065256892 5.6286337e-07 2.0746207e-06 2.1300433e-06 -2.5160738e-06 -0.0065256892 0 12601300 -0.0065256924 -0.0065256924 5.5059253e-07 2.0394548e-06 2.0939893e-06 -2.4816665e-06 -0.0065256924 0 12601400 -0.0065256955 -0.0065256955 5.3866105e-07 2.0052726e-06 2.0589437e-06 -2.4482332e-06 -0.0065256955 0 12601500 -0.0065256986 -0.0065256986 5.2705885e-07 1.9720414e-06 2.0248729e-06 -2.4157378e-06 -0.0065256986 0 12601600 -0.0065257017 -0.0065257017 5.157761e-07 1.9397295e-06 1.9917446e-06 -2.3841458e-06 -0.0065257017 0 12601700 -0.0065257047 -0.0065257047 5.0480328e-07 1.9083066e-06 1.9595276e-06 -2.3534243e-06 -0.0065257047 0 12601800 -0.0065257078 -0.0065257078 4.9413114e-07 1.8777433e-06 1.9281918e-06 -2.3235417e-06 -0.0065257078 0 12601900 -0.0065257108 -0.0065257108 4.8375068e-07 1.8480115e-06 1.8977083e-06 -2.2944677e-06 -0.0065257108 0 12602000 -0.0065257138 -0.0065257138 4.7365318e-07 1.8190839e-06 1.8680491e-06 -2.2661735e-06 -0.0065257138 0 12602100 -0.0065257168 -0.0065257168 4.6383019e-07 1.7909342e-06 1.8391875e-06 -2.2386311e-06 -0.0065257168 0 12602200 -0.0065257198 -0.0065257198 4.5427346e-07 1.7635372e-06 1.8110974e-06 -2.2118142e-06 -0.0065257198 0 12602300 -0.0065257227 -0.0065257227 4.4497505e-07 1.7368685e-06 1.7837538e-06 -2.1856971e-06 -0.0065257227 0 12602400 -0.0065257257 -0.0065257257 4.3592721e-07 1.7109045e-06 1.7571326e-06 -2.1602555e-06 -0.0065257257 0 12602500 -0.0065257286 -0.0065257286 4.2712245e-07 1.6856226e-06 1.7312106e-06 -2.1354659e-06 -0.0065257286 0 12602600 -0.0065257315 -0.0065257315 4.1855348e-07 1.6610009e-06 1.7059654e-06 -2.1113058e-06 -0.0065257315 0 12602700 -0.0065257344 -0.0065257344 4.1021325e-07 1.6370182e-06 1.6813752e-06 -2.0877537e-06 -0.0065257344 0 12602800 -0.0065257372 -0.0065257372 4.0209494e-07 1.6136544e-06 1.6574193e-06 -2.0647888e-06 -0.0065257372 0 12602900 -0.0065257401 -0.0065257401 3.9419188e-07 1.5908896e-06 1.6340775e-06 -2.0423914e-06 -0.0065257401 0 12603000 -0.0065257429 -0.0065257429 3.8649768e-07 1.5687049e-06 1.6113304e-06 -2.0205423e-06 -0.0065257429 0 12603100 -0.0065257457 -0.0065257457 3.7900609e-07 1.5470822e-06 1.5891592e-06 -1.9992231e-06 -0.0065257457 0 12603200 -0.0065257486 -0.0065257486 3.7171108e-07 1.5260037e-06 1.5675459e-06 -1.9784163e-06 -0.0065257486 0 12603300 -0.0065257514 -0.0065257514 3.6460678e-07 1.5054524e-06 1.546473e-06 -1.958105e-06 -0.0065257514 0 12603400 -0.0065257541 -0.0065257541 3.5768755e-07 1.4854119e-06 1.5259237e-06 -1.9382729e-06 -0.0065257541 0 12603500 -0.0065257569 -0.0065257569 3.5094785e-07 1.4658663e-06 1.5058817e-06 -1.9189044e-06 -0.0065257569 0 12603600 -0.0065257597 -0.0065257597 3.4438239e-07 1.4468003e-06 1.4863313e-06 -1.8999844e-06 -0.0065257597 0 12603700 -0.0065257624 -0.0065257624 3.3798599e-07 1.4281992e-06 1.4672574e-06 -1.8814986e-06 -0.0065257624 0 12603800 -0.0065257651 -0.0065257651 3.3175366e-07 1.4100486e-06 1.4486453e-06 -1.8634329e-06 -0.0065257651 0 12603900 -0.0065257678 -0.0065257678 3.2568055e-07 1.3923348e-06 1.430481e-06 -1.8457741e-06 -0.0065257678 0 12604000 -0.0065257705 -0.0065257705 3.1976197e-07 1.3750445e-06 1.4127507e-06 -1.8285092e-06 -0.0065257705 0 12604100 -0.0065257732 -0.0065257732 3.1399336e-07 1.3581648e-06 1.3954413e-06 -1.8116259e-06 -0.0065257732 0 12604200 -0.0065257759 -0.0065257759 3.0837034e-07 1.3416832e-06 1.37854e-06 -1.7951123e-06 -0.0065257759 0 12604300 -0.0065257786 -0.0065257786 3.0288862e-07 1.3255879e-06 1.3620347e-06 -1.7789568e-06 -0.0065257786 0 12604400 -0.0065257812 -0.0065257812 2.9754407e-07 1.3098673e-06 1.3459133e-06 -1.7631484e-06 -0.0065257812 0 12604500 -0.0065257839 -0.0065257839 2.9233269e-07 1.29451e-06 1.3301645e-06 -1.7476764e-06 -0.0065257839 0 12604600 -0.0065257865 -0.0065257865 2.872506e-07 1.2795053e-06 1.3147771e-06 -1.7325306e-06 -0.0065257865 0 12604700 -0.0065257891 -0.0065257891 2.8229404e-07 1.2648429e-06 1.2997404e-06 -1.7177012e-06 -0.0065257891 0 12604800 -0.0065257917 -0.0065257917 2.7745936e-07 1.2505124e-06 1.2850441e-06 -1.7031785e-06 -0.0065257917 0 12604900 -0.0065257943 -0.0065257943 2.7274305e-07 1.2365043e-06 1.2706782e-06 -1.6889533e-06 -0.0065257943 0 12605000 -0.0065257969 -0.0065257969 2.6814167e-07 1.222809e-06 1.2566329e-06 -1.6750169e-06 -0.0065257969 0 12605100 -0.0065257995 -0.0065257995 2.6365193e-07 1.2094174e-06 1.242899e-06 -1.6613606e-06 -0.0065257995 0 12605200 -0.006525802 -0.006525802 2.5927061e-07 1.1963207e-06 1.2294673e-06 -1.6479763e-06 -0.006525802 0 12605300 -0.0065258046 -0.0065258046 2.5499461e-07 1.1835105e-06 1.2163292e-06 -1.6348559e-06 -0.0065258046 0 12605400 -0.0065258071 -0.0065258071 2.5082091e-07 1.1709783e-06 1.2034762e-06 -1.6219918e-06 -0.0065258071 0 12605500 -0.0065258096 -0.0065258096 2.467466e-07 1.1587163e-06 1.1909001e-06 -1.6093766e-06 -0.0065258096 0 12605600 -0.0065258121 -0.0065258121 2.4276886e-07 1.1467167e-06 1.1785931e-06 -1.5970032e-06 -0.0065258121 0 12605700 -0.0065258147 -0.0065258147 2.3888494e-07 1.1349721e-06 1.1665473e-06 -1.5848646e-06 -0.0065258147 0 12605800 -0.0065258171 -0.0065258171 2.350922e-07 1.1234753e-06 1.1547556e-06 -1.5729543e-06 -0.0065258171 0 12605900 -0.0065258196 -0.0065258196 2.3138806e-07 1.1122192e-06 1.1432106e-06 -1.5612657e-06 -0.0065258196 0 12606000 -0.0065258221 -0.0065258221 2.2777002e-07 1.1011971e-06 1.1319056e-06 -1.5497926e-06 -0.0065258221 0 12606100 -0.0065258246 -0.0065258246 2.2423569e-07 1.0904025e-06 1.1208337e-06 -1.5385291e-06 -0.0065258246 0 12606200 -0.006525827 -0.006525827 2.2078272e-07 1.0798291e-06 1.1099884e-06 -1.5274694e-06 -0.006525827 0 12606300 -0.0065258295 -0.0065258295 2.1740883e-07 1.0694706e-06 1.0993636e-06 -1.5166078e-06 -0.0065258295 0 12606400 -0.0065258319 -0.0065258319 2.1411183e-07 1.0593213e-06 1.0889531e-06 -1.5059389e-06 -0.0065258319 0 12606500 -0.0065258343 -0.0065258343 2.1088961e-07 1.0493753e-06 1.0787511e-06 -1.4954575e-06 -0.0065258343 0 12606600 -0.0065258368 -0.0065258368 2.0774008e-07 1.0396271e-06 1.0687518e-06 -1.4851586e-06 -0.0065258368 0 12606700 -0.0065258392 -0.0065258392 2.0466125e-07 1.0300713e-06 1.0589497e-06 -1.4750372e-06 -0.0065258392 0 12606800 -0.0065258416 -0.0065258416 2.0165118e-07 1.0207027e-06 1.0493395e-06 -1.4650887e-06 -0.0065258416 0 12606900 -0.0065258439 -0.0065258439 1.98708e-07 1.0115162e-06 1.0399161e-06 -1.4553084e-06 -0.0065258439 0 12606958 -0.0065258453 -0.0065258453 1.9703088e-07 1.0062696e-06 1.0345341e-06 -1.4497111e-06 -0.0065258453 0 Loop time of 46.5021 on 1 procs for 10000 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652551922462 -0.00652584530591 -0.0065258453297 Force two-norm initial, final = 2.11851e-05 4.87735e-06 Force max component initial, final = 1.96844e-05 8.90473e-07 Final line search alpha, max atom move = 1 8.90473e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.138 | 42.138 | 42.138 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.068 | 1.068 | 1.068 | 0.0 | 2.30 Output | 0.020012 | 0.020012 | 0.020012 | 0.0 | 0.04 Modify | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.02 Other | | 3.265 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12606958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12606958 -0.0065249339 -0.0065249339 0.0013850579 -0.00022337285 0.0001587016 0.0042198451 -0.0065249339 0 12607000 -0.0065249361 -0.0065249361 4.7378908e-06 -6.1912103e-05 -2.9180362e-05 0.00010530614 -0.0065249361 0 12607100 -0.0065249394 -0.0065249394 9.8244244e-07 3.0954116e-06 3.1714279e-06 -3.3195121e-06 -0.0065249394 0 12607200 -0.0065249427 -0.0065249427 9.5756846e-07 3.088411e-06 3.0742617e-06 -3.2899673e-06 -0.0065249427 0 12607300 -0.0065249459 -0.0065249459 9.3355185e-07 3.0184159e-06 3.0043702e-06 -3.2221305e-06 -0.0065249459 0 12607400 -0.0065249491 -0.0065249491 9.1020743e-07 2.9505319e-06 2.9368255e-06 -3.1567351e-06 -0.0065249491 0 12607500 -0.0065249523 -0.0065249523 8.8751823e-07 2.88481e-06 2.8714324e-06 -3.0936877e-06 -0.0065249523 0 12607600 -0.0065249554 -0.0065249554 8.6546755e-07 2.8211732e-06 2.8081137e-06 -3.0328843e-06 -0.0065249554 0 12607700 -0.0065249585 -0.0065249585 8.4403883e-07 2.7595473e-06 2.7467955e-06 -2.9742264e-06 -0.0065249585 0 12607800 -0.0065249616 -0.0065249616 8.2321575e-07 2.6998608e-06 2.6874068e-06 -2.9176204e-06 -0.0065249616 0 12607900 -0.0065249646 -0.0065249646 8.0298222e-07 2.642045e-06 2.6298791e-06 -2.8629775e-06 -0.0065249646 0 12608000 -0.0065249677 -0.0065249677 7.833224e-07 2.5860337e-06 2.5741467e-06 -2.8102133e-06 -0.0065249677 0 12608100 -0.0065249706 -0.0065249706 7.6422069e-07 2.5317634e-06 2.5201463e-06 -2.7592476e-06 -0.0065249706 0 12608200 -0.0065249736 -0.0065249736 7.456618e-07 2.4791727e-06 2.467817e-06 -2.7100043e-06 -0.0065249736 0 12608300 -0.0065249765 -0.0065249765 7.2763069e-07 2.4282028e-06 2.4171002e-06 -2.6624109e-06 -0.0065249765 0 12608400 -0.0065249794 -0.0065249794 7.1011264e-07 2.3787969e-06 2.3679394e-06 -2.6163985e-06 -0.0065249794 0 12608500 -0.0065249823 -0.0065249823 6.9309324e-07 2.3309006e-06 2.3202805e-06 -2.5719014e-06 -0.0065249823 0 12608600 -0.0065249851 -0.0065249851 6.7655836e-07 2.2844613e-06 2.2740712e-06 -2.5288574e-06 -0.0065249851 0 12608700 -0.0065249879 -0.0065249879 6.604942e-07 2.2394284e-06 2.2292611e-06 -2.4872069e-06 -0.0065249879 0 12608800 -0.0065249907 -0.0065249907 6.4488726e-07 2.1957532e-06 2.1858019e-06 -2.4468933e-06 -0.0065249907 0 12608900 -0.0065249935 -0.0065249935 6.2972437e-07 2.153389e-06 2.1436469e-06 -2.4078627e-06 -0.0065249935 0 12609000 -0.0065249963 -0.0065249963 6.1499265e-07 2.1122905e-06 2.1027512e-06 -2.3700638e-06 -0.0065249963 0 12609100 -0.006524999 -0.006524999 6.0067957e-07 2.0724143e-06 2.0630717e-06 -2.3334473e-06 -0.006524999 0 12609200 -0.0065250017 -0.0065250017 5.8677288e-07 2.0337186e-06 2.0245667e-06 -2.2979666e-06 -0.0065250017 0 12609300 -0.0065250044 -0.0065250044 5.7326067e-07 1.996163e-06 1.9871961e-06 -2.2635771e-06 -0.0065250044 0 12609400 -0.0065250071 -0.0065250071 5.601313e-07 1.9597089e-06 1.9509213e-06 -2.2302362e-06 -0.0065250071 0 12609500 -0.0065250098 -0.0065250098 5.4737347e-07 1.9243186e-06 1.9157051e-06 -2.1979033e-06 -0.0065250098 0 12609600 -0.0065250124 -0.0065250124 5.3497616e-07 1.8899564e-06 1.8815116e-06 -2.1665395e-06 -0.0065250124 0 12609700 -0.006525015 -0.006525015 5.2292868e-07 1.8565873e-06 1.8483064e-06 -2.1361077e-06 -0.006525015 0 12609800 -0.0065250176 -0.0065250176 5.1122059e-07 1.8241781e-06 1.8160562e-06 -2.1065725e-06 -0.0065250176 0 12609900 -0.0065250202 -0.0065250202 4.9984175e-07 1.7926965e-06 1.7847288e-06 -2.0779e-06 -0.0065250202 0 12610000 -0.0065250228 -0.0065250228 4.8878234e-07 1.7621114e-06 1.7542935e-06 -2.0500579e-06 -0.0065250228 0 12610100 -0.0065250254 -0.0065250254 4.7803275e-07 1.7323929e-06 1.7247205e-06 -2.0230151e-06 -0.0065250254 0 12610200 -0.0065250279 -0.0065250279 4.6758372e-07 1.7035121e-06 1.695981e-06 -1.996742e-06 -0.0065250279 0 12610300 -0.0065250305 -0.0065250305 4.5742619e-07 1.6754414e-06 1.6680475e-06 -1.9712103e-06 -0.0065250305 0 12610400 -0.006525033 -0.006525033 4.4755139e-07 1.6481538e-06 1.6408931e-06 -1.9463928e-06 -0.006525033 0 12610500 -0.0065250355 -0.0065250355 4.3795084e-07 1.6216236e-06 1.6144924e-06 -1.9222634e-06 -0.0065250355 0 12610600 -0.006525038 -0.006525038 4.2861623e-07 1.5958257e-06 1.5888204e-06 -1.8987974e-06 -0.006525038 0 12610700 -0.0065250405 -0.0065250405 4.1953957e-07 1.5707363e-06 1.5638533e-06 -1.8759709e-06 -0.0065250405 0 12610800 -0.006525043 -0.006525043 4.1071306e-07 1.5463322e-06 1.5395679e-06 -1.8537609e-06 -0.006525043 0 12610900 -0.0065250454 -0.0065250454 4.0212915e-07 1.5225909e-06 1.5159422e-06 -1.8321457e-06 -0.0065250454 0 12611000 -0.0065250479 -0.0065250479 3.9378054e-07 1.4994911e-06 1.4929547e-06 -1.8111042e-06 -0.0065250479 0 12611100 -0.0065250503 -0.0065250503 3.8566009e-07 1.4770118e-06 1.4705847e-06 -1.7906162e-06 -0.0065250503 0 12611200 -0.0065250527 -0.0065250527 3.7776095e-07 1.455133e-06 1.4488122e-06 -1.7706624e-06 -0.0065250527 0 12611300 -0.0065250551 -0.0065250551 3.7007641e-07 1.4338355e-06 1.4276181e-06 -1.7512244e-06 -0.0065250551 0 12611400 -0.0065250575 -0.0065250575 3.6260002e-07 1.4131006e-06 1.4069837e-06 -1.7322842e-06 -0.0065250575 0 12611500 -0.0065250599 -0.0065250599 3.5532548e-07 1.3929102e-06 1.3868912e-06 -1.713825e-06 -0.0065250599 0 12611600 -0.0065250623 -0.0065250623 3.4824672e-07 1.3732471e-06 1.3673232e-06 -1.6958301e-06 -0.0065250623 0 12611700 -0.0065250647 -0.0065250647 3.4135786e-07 1.3540943e-06 1.3482632e-06 -1.678284e-06 -0.0065250647 0 12611800 -0.006525067 -0.006525067 3.3465314e-07 1.3354359e-06 1.329695e-06 -1.6611714e-06 -0.006525067 0 12611900 -0.0065250694 -0.0065250694 3.2812706e-07 1.3172561e-06 1.3116031e-06 -1.6444779e-06 -0.0065250694 0 12612000 -0.0065250717 -0.0065250717 3.2177424e-07 1.2995398e-06 1.2939724e-06 -1.6281895e-06 -0.0065250717 0 12612100 -0.006525074 -0.006525074 3.1558949e-07 1.2822727e-06 1.2767886e-06 -1.6122928e-06 -0.006525074 0 12612200 -0.0065250763 -0.0065250763 3.0956776e-07 1.2654405e-06 1.2600376e-06 -1.5967749e-06 -0.0065250763 0 12612300 -0.0065250786 -0.0065250786 3.0370417e-07 1.2490298e-06 1.243706e-06 -1.5816233e-06 -0.0065250786 0 12612400 -0.0065250809 -0.0065250809 2.97994e-07 1.2330274e-06 1.2277807e-06 -1.5668261e-06 -0.0065250809 0 12612500 -0.0065250832 -0.0065250832 2.9243267e-07 1.2174208e-06 1.2122492e-06 -1.552372e-06 -0.0065250832 0 12612600 -0.0065250855 -0.0065250855 2.8701574e-07 1.2021977e-06 1.1970993e-06 -1.5382497e-06 -0.0065250855 0 12612700 -0.0065250878 -0.0065250878 2.817389e-07 1.1873462e-06 1.1823193e-06 -1.5244488e-06 -0.0065250878 0 12612800 -0.00652509 -0.00652509 2.76598e-07 1.1728551e-06 1.1678978e-06 -1.5109589e-06 -0.00652509 0 12612900 -0.0065250923 -0.0065250923 2.71589e-07 1.1587134e-06 1.1538239e-06 -1.4977703e-06 -0.0065250923 0 12613000 -0.0065250945 -0.0065250945 2.66708e-07 1.1449103e-06 1.1400871e-06 -1.4848734e-06 -0.0065250945 0 12613100 -0.0065250968 -0.0065250968 2.6195121e-07 1.1314357e-06 1.1266771e-06 -1.4722591e-06 -0.0065250968 0 12613200 -0.006525099 -0.006525099 2.5731498e-07 1.1182796e-06 1.113584e-06 -1.4599187e-06 -0.006525099 0 12613300 -0.0065251012 -0.0065251012 2.5279574e-07 1.1054324e-06 1.1007983e-06 -1.4478435e-06 -0.0065251012 0 12613400 -0.0065251034 -0.0065251034 2.4839005e-07 1.0928849e-06 1.0883109e-06 -1.4360256e-06 -0.0065251034 0 12613500 -0.0065251056 -0.0065251056 2.4409461e-07 1.0806282e-06 1.0761127e-06 -1.424457e-06 -0.0065251056 0 12613600 -0.0065251078 -0.0065251078 2.3990615e-07 1.0686534e-06 1.0641952e-06 -1.4131301e-06 -0.0065251078 0 12613700 -0.00652511 -0.00652511 2.3582159e-07 1.0569524e-06 1.05255e-06 -1.4020377e-06 -0.00652511 0 12613800 -0.0065251121 -0.0065251121 2.3183786e-07 1.045517e-06 1.0411692e-06 -1.3911726e-06 -0.0065251121 0 12613900 -0.0065251143 -0.0065251143 2.2795207e-07 1.0343394e-06 1.0300449e-06 -1.3805281e-06 -0.0065251143 0 12614000 -0.0065251165 -0.0065251165 2.2416135e-07 1.0234121e-06 1.0191696e-06 -1.3700976e-06 -0.0065251165 0 12614100 -0.0065251186 -0.0065251186 2.2046297e-07 1.0127277e-06 1.008536e-06 -1.3598748e-06 -0.0065251186 0 12614200 -0.0065251208 -0.0065251208 2.1685424e-07 1.0022791e-06 9.9813717e-07 -1.3498536e-06 -0.0065251208 0 12614300 -0.0065251229 -0.0065251229 2.1333261e-07 9.920596e-07 9.8796624e-07 -1.340028e-06 -0.0065251229 0 12614400 -0.006525125 -0.006525125 2.0989556e-07 9.8206251e-07 9.7801664e-07 -1.3303925e-06 -0.006525125 0 12614500 -0.0065251271 -0.0065251271 2.0654067e-07 9.7228144e-07 9.6828201e-07 -1.3209414e-06 -0.0065251271 0 12614600 -0.0065251292 -0.0065251292 2.032656e-07 9.6271022e-07 9.5875619e-07 -1.3116696e-06 -0.0065251292 0 12614700 -0.0065251313 -0.0065251313 2.0006807e-07 9.5334286e-07 9.4943324e-07 -1.3025719e-06 -0.0065251313 0 12614800 -0.0065251334 -0.0065251334 1.9694588e-07 9.4417358e-07 9.4030739e-07 -1.2936433e-06 -0.0065251334 0 12614900 -0.0065251355 -0.0065251355 1.938969e-07 9.3519676e-07 9.3137306e-07 -1.2848791e-06 -0.0065251355 0 12615000 -0.0065251376 -0.0065251376 1.9091906e-07 9.2640698e-07 9.2262486e-07 -1.2762747e-06 -0.0065251376 0 12615100 -0.0065251397 -0.0065251397 1.8801036e-07 9.1779901e-07 9.1405758e-07 -1.2678255e-06 -0.0065251397 0 12615200 -0.0065251418 -0.0065251418 1.8516885e-07 9.0936777e-07 9.0566615e-07 -1.2595274e-06 -0.0065251418 0 12615300 -0.0065251438 -0.0065251438 1.8239265e-07 9.0110832e-07 8.9744569e-07 -1.2513761e-06 -0.0065251438 0 12615400 -0.0065251459 -0.0065251459 1.7967994e-07 8.9301593e-07 8.8939147e-07 -1.2433676e-06 -0.0065251459 0 12615500 -0.0065251479 -0.0065251479 1.7702895e-07 8.8508597e-07 8.8149888e-07 -1.235498e-06 -0.0065251479 0 12615600 -0.00652515 -0.00652515 1.7443797e-07 8.7731399e-07 8.7376349e-07 -1.2277636e-06 -0.00652515 0 12615700 -0.006525152 -0.006525152 1.7190535e-07 8.6969567e-07 8.6618102e-07 -1.2201606e-06 -0.006525152 0 12615800 -0.006525154 -0.006525154 1.6942948e-07 8.6222684e-07 8.5874731e-07 -1.2126857e-06 -0.006525154 0 12615900 -0.006525156 -0.006525156 1.6700878e-07 8.5490342e-07 8.514583e-07 -1.2053354e-06 -0.006525156 0 12616000 -0.0065251581 -0.0065251581 1.6464176e-07 8.4772151e-07 8.4431011e-07 -1.1981063e-06 -0.0065251581 0 12616100 -0.0065251601 -0.0065251601 1.6232695e-07 8.4067732e-07 8.3729896e-07 -1.1909954e-06 -0.0065251601 0 12616200 -0.0065251621 -0.0065251621 1.6006292e-07 8.3376712e-07 8.3042116e-07 -1.1839995e-06 -0.0065251621 0 12616300 -0.0065251641 -0.0065251641 1.578483e-07 8.2698739e-07 8.2367318e-07 -1.1771157e-06 -0.0065251641 0 12616400 -0.006525166 -0.006525166 1.5568175e-07 8.2033465e-07 8.1705158e-07 -1.170341e-06 -0.006525166 0 12616500 -0.006525168 -0.006525168 1.5356199e-07 8.1380556e-07 8.1055302e-07 -1.1636726e-06 -0.006525168 0 12616600 -0.00652517 -0.00652517 1.5148775e-07 8.0739686e-07 8.0417428e-07 -1.1571079e-06 -0.00652517 0 12616700 -0.006525172 -0.006525172 1.4945782e-07 8.0110542e-07 7.9791221e-07 -1.1506442e-06 -0.006525172 0 12616800 -0.0065251739 -0.0065251739 1.4747101e-07 7.9492818e-07 7.9176379e-07 -1.1442789e-06 -0.0065251739 0 12616900 -0.0065251759 -0.0065251759 1.4552619e-07 7.888622e-07 7.8572609e-07 -1.1380097e-06 -0.0065251759 0 12616958 -0.006525177 -0.006525177 1.4441699e-07 7.8539377e-07 7.8227381e-07 -1.1344166e-06 -0.006525177 0 Loop time of 46.3719 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652493392251 -0.00652517699121 -0.0065251770107 Force two-norm initial, final = 1.2639e-05 4.41492e-06 Force max component initial, final = 1.119e-05 7.76138e-07 Final line search alpha, max atom move = 1 7.76138e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97385 | 0.97385 | 0.97385 | 0.0 | 2.10 Output | 0.044367 | 0.044367 | 0.044367 | 0.0 | 0.10 Modify | 0.051894 | 0.051894 | 0.051894 | 0.0 | 0.11 Other | | 3.695 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12616958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12616958 -0.0065248777 -0.0065248777 0.00045313261 0.00019005353 0.00012499504 0.0010443493 -0.0065248777 0 12617000 -0.0065248786 -0.0065248786 1.5316532e-06 -5.8803565e-06 -1.1211028e-05 2.1686344e-05 -0.0065248786 0 12617100 -0.0065248806 -0.0065248806 3.5056749e-07 1.3025848e-06 1.2748976e-06 -1.5257799e-06 -0.0065248806 0 12617200 -0.0065248827 -0.0065248827 3.4279852e-07 1.2791061e-06 1.2659028e-06 -1.5166133e-06 -0.0065248827 0 12617300 -0.0065248847 -0.0065248847 3.3528445e-07 1.259064e-06 1.246108e-06 -1.4993186e-06 -0.0065248847 0 12617400 -0.0065248868 -0.0065248868 3.2798523e-07 1.2396039e-06 1.2268505e-06 -1.4824987e-06 -0.0065248868 0 12617500 -0.0065248888 -0.0065248888 3.2089421e-07 1.2206894e-06 1.2081327e-06 -1.4661394e-06 -0.0065248888 0 12617600 -0.0065248908 -0.0065248908 3.1400494e-07 1.2023023e-06 1.1899368e-06 -1.4502243e-06 -0.0065248908 0 12617700 -0.0065248929 -0.0065248929 3.0731118e-07 1.1844253e-06 1.1722458e-06 -1.4347376e-06 -0.0065248929 0 12617800 -0.0065248949 -0.0065248949 3.0080685e-07 1.1670417e-06 1.1550429e-06 -1.4196641e-06 -0.0065248949 0 12617900 -0.0065248969 -0.0065248969 2.9448611e-07 1.1501353e-06 1.1383122e-06 -1.4049892e-06 -0.0065248969 0 12618000 -0.0065248989 -0.0065248989 2.8834324e-07 1.1336904e-06 1.1220383e-06 -1.3906989e-06 -0.0065248989 0 12618100 -0.0065249008 -0.0065249008 2.8237276e-07 1.117692e-06 1.1062062e-06 -1.3767799e-06 -0.0065249008 0 12618200 -0.0065249028 -0.0065249028 2.7656931e-07 1.1021256e-06 1.0908016e-06 -1.3632193e-06 -0.0065249028 0 12618300 -0.0065249048 -0.0065249048 2.7092774e-07 1.0869772e-06 1.0758106e-06 -1.3500046e-06 -0.0065249048 0 12618400 -0.0065249068 -0.0065249068 2.6544302e-07 1.0722333e-06 1.0612199e-06 -1.3371241e-06 -0.0065249068 0 12618500 -0.0065249087 -0.0065249087 2.6011032e-07 1.0578808e-06 1.0470165e-06 -1.3245663e-06 -0.0065249087 0 12618600 -0.0065249107 -0.0065249107 2.5492494e-07 1.0439071e-06 1.033188e-06 -1.3123202e-06 -0.0065249107 0 12618700 -0.0065249126 -0.0065249126 2.4988233e-07 1.0303001e-06 1.0197224e-06 -1.3003755e-06 -0.0065249126 0 12618800 -0.0065249145 -0.0065249145 2.4497808e-07 1.017048e-06 1.006608e-06 -1.2887218e-06 -0.0065249145 0 12618900 -0.0065249165 -0.0065249165 2.4020794e-07 1.0041396e-06 9.9383367e-07 -1.2773495e-06 -0.0065249165 0 12619000 -0.0065249184 -0.0065249184 2.3556776e-07 9.9156392e-07 9.8138859e-07 -1.2662492e-06 -0.0065249184 0 12619100 -0.0065249203 -0.0065249203 2.3105359e-07 9.793104e-07 9.6926234e-07 -1.255412e-06 -0.0065249203 0 12619200 -0.0065249222 -0.0065249222 2.2666151e-07 9.6736885e-07 9.5744483e-07 -1.2448291e-06 -0.0065249222 0 12619300 -0.0065249241 -0.0065249241 2.223878e-07 9.5572945e-07 9.4592631e-07 -1.2344924e-06 -0.0065249241 0 12619400 -0.006524926 -0.006524926 2.1822883e-07 9.4438272e-07 9.3469742e-07 -1.2243936e-06 -0.006524926 0 12619500 -0.0065249279 -0.0065249279 2.141811e-07 9.3331949e-07 9.2374907e-07 -1.2145252e-06 -0.0065249279 0 12619600 -0.0065249298 -0.0065249298 2.1024121e-07 9.2253089e-07 9.1307252e-07 -1.2048798e-06 -0.0065249298 0 12619700 -0.0065249317 -0.0065249317 2.0640586e-07 9.1200839e-07 9.0265927e-07 -1.1954501e-06 -0.0065249317 0 12619800 -0.0065249335 -0.0065249335 2.0267189e-07 9.0174373e-07 8.9250121e-07 -1.1862293e-06 -0.0065249335 0 12619900 -0.0065249354 -0.0065249354 1.9903619e-07 8.9172892e-07 8.825904e-07 -1.1772107e-06 -0.0065249354 0 12620000 -0.0065249373 -0.0065249373 1.954958e-07 8.8195628e-07 8.7291923e-07 -1.1683881e-06 -0.0065249373 0 12620100 -0.0065249391 -0.0065249391 1.9204784e-07 8.7241836e-07 8.6348034e-07 -1.1597552e-06 -0.0065249391 0 12620200 -0.006524941 -0.006524941 1.886895e-07 8.6310796e-07 8.5426663e-07 -1.1513061e-06 -0.006524941 0 12620300 -0.0065249428 -0.0065249428 1.8541807e-07 8.5401815e-07 8.452712e-07 -1.1430351e-06 -0.0065249428 0 12620400 -0.0065249447 -0.0065249447 1.8223096e-07 8.4514221e-07 8.3648742e-07 -1.1349368e-06 -0.0065249447 0 12620500 -0.0065249465 -0.0065249465 1.7912562e-07 8.3647367e-07 8.2790888e-07 -1.1270057e-06 -0.0065249465 0 12620600 -0.0065249483 -0.0065249483 1.7609959e-07 8.2800623e-07 8.1952937e-07 -1.1192368e-06 -0.0065249483 0 12620700 -0.0065249501 -0.0065249501 1.7315052e-07 8.1973386e-07 8.1134289e-07 -1.1116252e-06 -0.0065249501 0 12620800 -0.0065249519 -0.0065249519 1.7027609e-07 8.116507e-07 8.0334366e-07 -1.1041661e-06 -0.0065249519 0 12620900 -0.0065249538 -0.0065249538 1.6747409e-07 8.037511e-07 7.9552607e-07 -1.0968549e-06 -0.0065249538 0 12621000 -0.0065249556 -0.0065249556 1.6474236e-07 7.9602956e-07 7.8788472e-07 -1.0896872e-06 -0.0065249556 0 12621100 -0.0065249574 -0.0065249574 1.6207883e-07 7.8848084e-07 7.8041436e-07 -1.0826587e-06 -0.0065249574 0 12621200 -0.0065249591 -0.0065249591 1.5948147e-07 7.8109979e-07 7.7310996e-07 -1.0757653e-06 -0.0065249591 0 12621300 -0.0065249609 -0.0065249609 1.5694832e-07 7.7388148e-07 7.6596659e-07 -1.0690031e-06 -0.0065249609 0 12621400 -0.0065249627 -0.0065249627 1.5447752e-07 7.6682113e-07 7.5897955e-07 -1.0623681e-06 -0.0065249627 0 12621500 -0.0065249645 -0.0065249645 1.520672e-07 7.599141e-07 7.5214424e-07 -1.0558567e-06 -0.0065249645 0 12621600 -0.0065249663 -0.0065249663 1.4971562e-07 7.5315596e-07 7.4545626e-07 -1.0494654e-06 -0.0065249663 0 12621700 -0.006524968 -0.006524968 1.4742106e-07 7.4654236e-07 7.3891133e-07 -1.0431905e-06 -0.006524968 0 12621800 -0.0065249698 -0.0065249698 1.4518184e-07 7.4006911e-07 7.325053e-07 -1.0370289e-06 -0.0065249698 0 12621900 -0.0065249715 -0.0065249715 1.4299638e-07 7.337322e-07 7.2623419e-07 -1.0309773e-06 -0.0065249715 0 12622000 -0.0065249733 -0.0065249733 1.408631e-07 7.2752769e-07 7.200941e-07 -1.0250325e-06 -0.0065249733 0 12622100 -0.006524975 -0.006524975 1.387805e-07 7.2145181e-07 7.140813e-07 -1.0191916e-06 -0.006524975 0 12622200 -0.0065249768 -0.0065249768 1.3674713e-07 7.1550087e-07 7.0819216e-07 -1.0134516e-06 -0.0065249768 0 12622300 -0.0065249785 -0.0065249785 1.3476155e-07 7.0967136e-07 7.0242317e-07 -1.0078099e-06 -0.0065249785 0 12622400 -0.0065249802 -0.0065249802 1.3282242e-07 7.0395982e-07 6.9677094e-07 -1.0022635e-06 -0.0065249802 0 12622500 -0.006524982 -0.006524982 1.309284e-07 6.9836296e-07 6.912322e-07 -9.9680996e-07 -0.006524982 0 12622600 -0.0065249837 -0.0065249837 1.2907821e-07 6.9287756e-07 6.8580375e-07 -9.9144667e-07 -0.0065249837 0 12622700 -0.0065249854 -0.0065249854 1.2727061e-07 6.875005e-07 6.8048252e-07 -9.8617121e-07 -0.0065249854 0 12622800 -0.0065249871 -0.0065249871 1.2550437e-07 6.8222878e-07 6.7526552e-07 -9.8098118e-07 -0.0065249871 0 12622900 -0.0065249888 -0.0065249888 1.2377836e-07 6.7705948e-07 6.701499e-07 -9.7587429e-07 -0.0065249888 0 12623000 -0.0065249905 -0.0065249905 1.2209142e-07 6.7198977e-07 6.6513283e-07 -9.7084834e-07 -0.0065249905 0 12623100 -0.0065249922 -0.0065249922 1.2044247e-07 6.6701694e-07 6.6021163e-07 -9.6590115e-07 -0.0065249922 0 12623200 -0.0065249939 -0.0065249939 1.1883044e-07 6.6213833e-07 6.5538368e-07 -9.6103067e-07 -0.0065249939 0 12623300 -0.0065249956 -0.0065249956 1.1725432e-07 6.5735139e-07 6.5064643e-07 -9.5623487e-07 -0.0065249956 0 12623400 -0.0065249973 -0.0065249973 1.1571309e-07 6.5265363e-07 6.4599745e-07 -9.5151181e-07 -0.0065249973 0 12623500 -0.006524999 -0.006524999 1.1420579e-07 6.4804264e-07 6.4143433e-07 -9.4685961e-07 -0.006524999 0 12623600 -0.0065250006 -0.0065250006 1.127315e-07 6.4351613e-07 6.3695481e-07 -9.4227644e-07 -0.0065250006 0 12623700 -0.0065250023 -0.0065250023 1.1128929e-07 6.390718e-07 6.3255662e-07 -9.3776054e-07 -0.0065250023 0 12623800 -0.006525004 -0.006525004 1.098783e-07 6.3470748e-07 6.2823761e-07 -9.3331018e-07 -0.006525004 0 12623900 -0.0065250056 -0.0065250056 1.0849768e-07 6.3042107e-07 6.239957e-07 -9.2892373e-07 -0.0065250056 0 12624000 -0.0065250073 -0.0065250073 1.0714659e-07 6.262105e-07 6.1982883e-07 -9.2459957e-07 -0.0065250073 0 12624100 -0.0065250089 -0.0065250089 1.0582424e-07 6.2207379e-07 6.1573506e-07 -9.2033614e-07 -0.0065250089 0 12624200 -0.0065250106 -0.0065250106 1.0452984e-07 6.1800902e-07 6.1171248e-07 -9.1613196e-07 -0.0065250106 0 12624300 -0.0065250122 -0.0065250122 1.0326267e-07 6.1401432e-07 6.0775924e-07 -9.1198555e-07 -0.0065250122 0 12624400 -0.0065250139 -0.0065250139 1.0202197e-07 6.1008786e-07 6.0387354e-07 -9.078955e-07 -0.0065250139 0 12624500 -0.0065250155 -0.0065250155 1.0080704e-07 6.0622792e-07 6.0005366e-07 -9.0386045e-07 -0.0065250155 0 12624600 -0.0065250171 -0.0065250171 9.9617208e-08 6.0243279e-07 5.962979e-07 -8.9987906e-07 -0.0065250171 0 12624700 -0.0065250188 -0.0065250188 9.8451793e-08 5.9870079e-07 5.9260463e-07 -8.9595005e-07 -0.0065250188 0 12624800 -0.0065250204 -0.0065250204 9.7310153e-08 5.9503036e-07 5.8897228e-07 -8.9207219e-07 -0.0065250204 0 12624900 -0.006525022 -0.006525022 9.6191675e-08 5.9141993e-07 5.8539932e-07 -8.8824422e-07 -0.006525022 0 12625000 -0.0065250236 -0.0065250236 9.5095734e-08 5.8786799e-07 5.8188423e-07 -8.8446502e-07 -0.0065250236 0 12625100 -0.0065250252 -0.0065250252 9.4021763e-08 5.843731e-07 5.784256e-07 -8.8073341e-07 -0.0065250252 0 12625200 -0.0065250268 -0.0065250268 9.2969172e-08 5.8093384e-07 5.7502202e-07 -8.7704834e-07 -0.0065250268 0 12625300 -0.0065250284 -0.0065250284 9.1937421e-08 5.7754884e-07 5.7167212e-07 -8.7340869e-07 -0.0065250284 0 12625400 -0.00652503 -0.00652503 9.0925964e-08 5.7421674e-07 5.6837458e-07 -8.6981343e-07 -0.00652503 0 12625500 -0.0065250316 -0.0065250316 8.9934283e-08 5.7093628e-07 5.6512814e-07 -8.6626157e-07 -0.0065250316 0 12625600 -0.0065250332 -0.0065250332 8.8961877e-08 5.6770619e-07 5.6193155e-07 -8.6275211e-07 -0.0065250332 0 12625700 -0.0065250348 -0.0065250348 8.800825e-08 5.6452527e-07 5.587836e-07 -8.5928412e-07 -0.0065250348 0 12625800 -0.0065250364 -0.0065250364 8.7072918e-08 5.6139231e-07 5.5568313e-07 -8.5585668e-07 -0.0065250364 0 12625900 -0.006525038 -0.006525038 8.6155431e-08 5.5830618e-07 5.5262899e-07 -8.5246888e-07 -0.006525038 0 12626000 -0.0065250395 -0.0065250395 8.5255336e-08 5.5526577e-07 5.4962009e-07 -8.4911985e-07 -0.0065250395 0 12626100 -0.0065250411 -0.0065250411 8.4372206e-08 5.5227e-07 5.4665538e-07 -8.4580876e-07 -0.0065250411 0 12626200 -0.0065250427 -0.0065250427 8.3505611e-08 5.4931782e-07 5.4373379e-07 -8.4253477e-07 -0.0065250427 0 12626300 -0.0065250442 -0.0065250442 8.2655116e-08 5.4640818e-07 5.408543e-07 -8.3929712e-07 -0.0065250442 0 12626400 -0.0065250458 -0.0065250458 8.182036e-08 5.4354013e-07 5.3801597e-07 -8.3609501e-07 -0.0065250458 0 12626500 -0.0065250473 -0.0065250473 8.1000951e-08 5.4071271e-07 5.3521783e-07 -8.3292769e-07 -0.0065250473 0 12626600 -0.0065250489 -0.0065250489 8.0196494e-08 5.3792496e-07 5.3245896e-07 -8.2979444e-07 -0.0065250489 0 12626700 -0.0065250504 -0.0065250504 7.940662e-08 5.3517597e-07 5.2973843e-07 -8.2669454e-07 -0.0065250504 0 12626800 -0.006525052 -0.006525052 7.8631012e-08 5.324649e-07 5.2705544e-07 -8.236273e-07 -0.006525052 0 12626900 -0.0065250535 -0.0065250535 7.7869277e-08 5.2979084e-07 5.2440907e-07 -8.2059208e-07 -0.0065250535 0 12626958 -0.0065250544 -0.0065250544 7.7433714e-08 5.2825654e-07 5.2289064e-07 -8.1884604e-07 -0.0065250544 0 Loop time of 46.6045 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652487765158 -0.00652505437266 -0.006525054388 Force two-norm initial, final = 5.36849e-06 3.91544e-06 Force max component initial, final = 2.76968e-06 6.59363e-07 Final line search alpha, max atom move = 1 6.59363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.939 | 41.939 | 41.939 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99703 | 0.99703 | 0.99703 | 0.0 | 2.14 Output | 0.044344 | 0.044344 | 0.044344 | 0.0 | 0.10 Modify | 0.072383 | 0.072383 | 0.072383 | 0.0 | 0.16 Other | | 3.552 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12626958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12626958 -0.0065255682 -0.0065255682 -0.00078564518 -7.7439224e-05 -0.00010087872 -0.0021786176 -0.0065255682 0 12627000 -0.006525569 -0.006525569 -2.4711379e-06 2.4570879e-05 2.2222346e-05 -5.4206639e-05 -0.006525569 0 12627100 -0.0065255705 -0.0065255705 -3.8160701e-07 -5.0511066e-07 -5.1385147e-07 -1.2585892e-07 -0.0065255705 0 12627200 -0.006525572 -0.006525572 -3.6913436e-07 -4.9293868e-07 -4.9446415e-07 -1.2000024e-07 -0.006525572 0 12627300 -0.0065255735 -0.0065255735 -3.5715578e-07 -4.6787269e-07 -4.6928019e-07 -1.3431445e-07 -0.0065255735 0 12627400 -0.006525575 -0.006525575 -3.4558082e-07 -4.4361605e-07 -4.4492859e-07 -1.481978e-07 -0.006525575 0 12627500 -0.0065255765 -0.0065255765 -3.343946e-07 -4.2015514e-07 -4.2137593e-07 -1.6165271e-07 -0.0065255765 0 12627600 -0.006525578 -0.006525578 -3.2358289e-07 -3.974634e-07 -3.9859551e-07 -1.7468975e-07 -0.006525578 0 12627700 -0.0065255795 -0.0065255795 -3.1313204e-07 -3.755152e-07 -3.7656157e-07 -1.8731936e-07 -0.0065255795 0 12627800 -0.0065255809 -0.0065255809 -3.0302893e-07 -3.5428574e-07 -3.5524923e-07 -1.9955183e-07 -0.0065255809 0 12627900 -0.0065255824 -0.0065255824 -2.9326098e-07 -3.3375108e-07 -3.3463445e-07 -2.1139741e-07 -0.0065255824 0 12628000 -0.0065255838 -0.0065255838 -2.8381612e-07 -3.1388814e-07 -3.1469406e-07 -2.2286615e-07 -0.0065255838 0 12628100 -0.0065255852 -0.0065255852 -2.7468272e-07 -2.9467458e-07 -2.9540564e-07 -2.3396795e-07 -0.0065255852 0 12628200 -0.0065255867 -0.0065255867 -2.6584965e-07 -2.7608883e-07 -2.7674751e-07 -2.4471263e-07 -0.0065255867 0 12628300 -0.0065255881 -0.0065255881 -2.5730621e-07 -2.5811008e-07 -2.5869881e-07 -2.5510973e-07 -0.0065255881 0 12628400 -0.0065255895 -0.0065255895 -2.4904209e-07 -2.4071822e-07 -2.4123933e-07 -2.6516871e-07 -0.0065255895 0 12628500 -0.0065255909 -0.0065255909 -2.4104741e-07 -2.2389382e-07 -2.2434955e-07 -2.7489885e-07 -0.0065255909 0 12628600 -0.0065255924 -0.0065255924 -2.3331266e-07 -2.0761812e-07 -2.0801066e-07 -2.8430921e-07 -0.0065255924 0 12628700 -0.0065255938 -0.0065255938 -2.2582871e-07 -1.9187298e-07 -1.9220444e-07 -2.9340871e-07 -0.0065255938 0 12628800 -0.0065255952 -0.0065255952 -2.1858676e-07 -1.7664089e-07 -1.7691332e-07 -3.0220606e-07 -0.0065255952 0 12628900 -0.0065255966 -0.0065255966 -2.1157835e-07 -1.6190495e-07 -1.6212031e-07 -3.1070978e-07 -0.0065255966 0 12629000 -0.0065255979 -0.0065255979 -2.0479536e-07 -1.4764882e-07 -1.4780902e-07 -3.1892823e-07 -0.0065255979 0 12629100 -0.0065255993 -0.0065255993 -1.9822996e-07 -1.3385672e-07 -1.3396359e-07 -3.2686958e-07 -0.0065255993 0 12629200 -0.0065256007 -0.0065256007 -1.9187462e-07 -1.2051337e-07 -1.2056871e-07 -3.3454179e-07 -0.0065256007 0 12629300 -0.0065256021 -0.0065256021 -1.857221e-07 -1.0760405e-07 -1.0760958e-07 -3.4195266e-07 -0.0065256021 0 12629400 -0.0065256035 -0.0065256035 -1.7976541e-07 -9.5114526e-08 -9.5071926e-08 -3.4910976e-07 -0.0065256035 0 12629500 -0.0065256048 -0.0065256048 -1.7399783e-07 -8.3031059e-08 -8.2941927e-08 -3.5602051e-07 -0.0065256048 0 12629600 -0.0065256062 -0.0065256062 -1.6841293e-07 -7.1340356e-08 -7.1206256e-08 -3.6269218e-07 -0.0065256062 0 12629700 -0.0065256075 -0.0065256075 -1.6300444e-07 -6.002956e-08 -5.9852001e-08 -3.6913176e-07 -0.0065256075 0 12629800 -0.0065256089 -0.0065256089 -1.5776639e-07 -4.9086279e-08 -4.886672e-08 -3.7534617e-07 -0.0065256089 0 12629900 -0.0065256102 -0.0065256102 -1.5269299e-07 -3.8498524e-08 -3.8238375e-08 -3.8134206e-07 -0.0065256102 0 12630000 -0.0065256116 -0.0065256116 -1.4777868e-07 -2.8254713e-08 -2.7955344e-08 -3.8712598e-07 -0.0065256116 0 12630100 -0.0065256129 -0.0065256129 -1.4301808e-07 -1.8343633e-08 -1.8006361e-08 -3.9270424e-07 -0.0065256129 0 12630200 -0.0065256143 -0.0065256143 -1.3840605e-07 -8.754497e-09 -8.3805994e-09 -3.9808304e-07 -0.0065256143 0 12630300 -0.0065256156 -0.0065256156 -1.3393758e-07 5.2318216e-10 9.324588e-10 -4.0326837e-07 -0.0065256156 0 12630400 -0.0065256169 -0.0065256169 -1.2960788e-07 9.4994841e-09 9.94295e-09 -4.0826609e-07 -0.0065256169 0 12630500 -0.0065256183 -0.0065256183 -1.2541233e-07 1.8184179e-08 1.8660683e-08 -4.1308185e-07 -0.0065256183 0 12630600 -0.0065256196 -0.0065256196 -1.2134647e-07 2.6586695e-08 2.7095118e-08 -4.1772121e-07 -0.0065256196 0 12630700 -0.0065256209 -0.0065256209 -1.1740597e-07 3.4716177e-08 3.5255432e-08 -4.2218952e-07 -0.0065256209 0 12630800 -0.0065256222 -0.0065256222 -1.1358671e-07 4.2581423e-08 4.3150459e-08 -4.26492e-07 -0.0065256222 0 12630900 -0.0065256235 -0.0065256235 -1.0988465e-07 5.0190972e-08 5.0788778e-08 -4.3063371e-07 -0.0065256235 0 12631000 -0.0065256249 -0.0065256249 -1.0629598e-07 5.7553027e-08 5.8178623e-08 -4.3461959e-07 -0.0065256249 0 12631100 -0.0065256262 -0.0065256262 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-7.5886046e-08 1.1918986e-07 1.2004592e-07 -4.6689391e-07 -0.0065256378 0 12632100 -0.0065256391 -0.0065256391 -7.3325126e-08 1.2430109e-07 1.2517603e-07 -4.694525e-07 -0.0065256391 0 12632200 -0.0065256403 -0.0065256403 -7.084052e-08 1.2924475e-07 1.3013792e-07 -4.7190423e-07 -0.0065256403 0 12632300 -0.0065256416 -0.0065256416 -6.8429815e-08 1.3402612e-07 1.3493687e-07 -4.7425244e-07 -0.0065256416 0 12632400 -0.0065256429 -0.0065256429 -6.6090644e-08 1.3865036e-07 1.3957807e-07 -4.7650037e-07 -0.0065256429 0 12632500 -0.0065256441 -0.0065256441 -6.3820737e-08 1.4312244e-07 1.440665e-07 -4.7865115e-07 -0.0065256441 0 12632600 -0.0065256454 -0.0065256454 -6.1617896e-08 1.4744715e-07 1.4840699e-07 -4.8070783e-07 -0.0065256454 0 12632700 -0.0065256467 -0.0065256467 -5.9479998e-08 1.5162916e-07 1.5260421e-07 -4.8267336e-07 -0.0065256467 0 12632800 -0.0065256479 -0.0065256479 -5.7404987e-08 1.5567295e-07 1.5666267e-07 -4.8455057e-07 -0.0065256479 0 12632900 -0.0065256492 -0.0065256492 -5.5390895e-08 1.5958287e-07 1.6058673e-07 -4.8634228e-07 -0.0065256492 0 12633000 -0.0065256504 -0.0065256504 -5.3435791e-08 1.6336314e-07 1.6438062e-07 -4.8805113e-07 -0.0065256504 0 12633100 -0.0065256517 -0.0065256517 -5.1537835e-08 1.670178e-07 1.6804843e-07 -4.8967974e-07 -0.0065256517 0 12633200 -0.0065256529 -0.0065256529 -4.9695239e-08 1.7055082e-07 1.715941e-07 -4.9123063e-07 -0.0065256529 0 12633300 -0.0065256542 -0.0065256542 -4.7906265e-08 1.73966e-07 1.7502146e-07 -4.9270625e-07 -0.0065256542 0 12633400 -0.0065256554 -0.0065256554 -4.6169245e-08 1.7726702e-07 1.7833422e-07 -4.9410897e-07 -0.0065256554 0 12633500 -0.0065256566 -0.0065256566 -4.4482574e-08 1.8045743e-07 1.8153594e-07 -4.9544109e-07 -0.0065256566 0 12633600 -0.0065256579 -0.0065256579 -4.2844672e-08 1.835407e-07 1.8463009e-07 -4.9670481e-07 -0.0065256579 0 12633700 -0.0065256591 -0.0065256591 -4.1254042e-08 1.8652016e-07 1.8762003e-07 -4.9790232e-07 -0.0065256591 0 12633800 -0.0065256603 -0.0065256603 -3.970922e-08 1.8939904e-07 1.9050899e-07 -4.9903569e-07 -0.0065256603 0 12633900 -0.0065256616 -0.0065256616 -3.8208794e-08 1.9218047e-07 1.9330011e-07 -5.0010696e-07 -0.0065256616 0 12634000 -0.0065256628 -0.0065256628 -3.6751394e-08 1.9486745e-07 1.9599643e-07 -5.0111807e-07 -0.0065256628 0 12634100 -0.006525664 -0.006525664 -3.5335706e-08 1.9746294e-07 1.9860087e-07 -5.0207093e-07 -0.006525664 0 12634200 -0.0065256652 -0.0065256652 -3.3960447e-08 1.9996975e-07 2.011163e-07 -5.0296739e-07 -0.0065256652 0 12634300 -0.0065256665 -0.0065256665 -3.2624395e-08 2.0239062e-07 2.0354545e-07 -5.0380926e-07 -0.0065256665 0 12634400 -0.0065256677 -0.0065256677 -3.1326336e-08 2.0472822e-07 2.0589099e-07 -5.0459822e-07 -0.0065256677 0 12634500 -0.0065256689 -0.0065256689 -3.0065129e-08 2.0698509e-07 2.0815549e-07 -5.0533597e-07 -0.0065256689 0 12634600 -0.0065256701 -0.0065256701 -2.8839641e-08 2.0916372e-07 2.1034147e-07 -5.0602412e-07 -0.0065256701 0 12634700 -0.0065256713 -0.0065256713 -2.7648804e-08 2.1126654e-07 2.1245131e-07 -5.0666427e-07 -0.0065256713 0 12634800 -0.0065256725 -0.0065256725 -2.6491552e-08 2.1329588e-07 2.1448738e-07 -5.0725792e-07 -0.0065256725 0 12634900 -0.0065256737 -0.0065256737 -2.5366892e-08 2.1525395e-07 2.1645192e-07 -5.0780655e-07 -0.0065256737 0 12635000 -0.0065256749 -0.0065256749 -2.4273831e-08 2.1714297e-07 2.1834713e-07 -5.083116e-07 -0.0065256749 0 12635100 -0.0065256761 -0.0065256761 -2.3211437e-08 2.1896503e-07 2.2017512e-07 -5.0877445e-07 -0.0065256761 0 12635200 -0.0065256773 -0.0065256773 -2.2178756e-08 2.207222e-07 2.2193797e-07 -5.0919644e-07 -0.0065256773 0 12635300 -0.0065256785 -0.0065256785 -2.1174942e-08 2.2241644e-07 2.2363762e-07 -5.0957888e-07 -0.0065256785 0 12635400 -0.0065256797 -0.0065256797 -2.01991e-08 2.2404967e-07 2.2527605e-07 -5.0992303e-07 -0.0065256797 0 12635500 -0.0065256809 -0.0065256809 -1.9250418e-08 2.2562375e-07 2.2685508e-07 -5.1023009e-07 -0.0065256809 0 12635600 -0.006525682 -0.006525682 -1.8328077e-08 2.2714048e-07 2.2837655e-07 -5.1050127e-07 -0.006525682 0 12635700 -0.0065256832 -0.0065256832 -1.7431299e-08 2.2860161e-07 2.2984219e-07 -5.1073771e-07 -0.0065256832 0 12635800 -0.0065256844 -0.0065256844 -1.6559334e-08 2.3000881e-07 2.3125369e-07 -5.109405e-07 -0.0065256844 0 12635900 -0.0065256856 -0.0065256856 -1.5711445e-08 2.3136372e-07 2.326127e-07 -5.1111076e-07 -0.0065256856 0 12636000 -0.0065256868 -0.0065256868 -1.4886923e-08 2.3266791e-07 2.3392079e-07 -5.1124948e-07 -0.0065256868 0 12636100 -0.0065256879 -0.0065256879 -1.4085082e-08 2.3392293e-07 2.3517952e-07 -5.113577e-07 -0.0065256879 0 12636200 -0.0065256891 -0.0065256891 -1.3305257e-08 2.3513026e-07 2.3639037e-07 -5.114364e-07 -0.0065256891 0 12636300 -0.0065256903 -0.0065256903 -1.25468e-08 2.3629134e-07 2.3755479e-07 -5.1148652e-07 -0.0065256903 0 12636400 -0.0065256914 -0.0065256914 -1.1809092e-08 2.3740754e-07 2.3867416e-07 -5.1150898e-07 -0.0065256914 0 12636500 -0.0065256926 -0.0065256926 -1.1091533e-08 2.3848023e-07 2.3974984e-07 -5.1150467e-07 -0.0065256926 0 12636600 -0.0065256938 -0.0065256938 -1.0393525e-08 2.3951072e-07 2.4078316e-07 -5.1147446e-07 -0.0065256938 0 12636700 -0.0065256949 -0.0065256949 -9.7145161e-09 2.4050026e-07 2.4177537e-07 -5.1141917e-07 -0.0065256949 0 12636800 -0.0065256961 -0.0065256961 -9.0539468e-09 2.4145009e-07 2.427277e-07 -5.1133963e-07 -0.0065256961 0 12636900 -0.0065256972 -0.0065256972 -8.4112907e-09 2.4236138e-07 2.4364136e-07 -5.1123662e-07 -0.0065256972 0 12636958 -0.0065256979 -0.0065256979 -8.0465465e-09 2.4287274e-07 2.4415402e-07 -5.111664e-07 -0.0065256979 0 Loop time of 46.662 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652556818758 -0.00652569789828 -0.0065256979098 Force two-norm initial, final = 6.9825e-06 3.39458e-06 Force max component initial, final = 5.77806e-06 5.747e-07 Final line search alpha, max atom move = 1 5.747e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.062 | 42.062 | 42.062 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4162 | 1.4162 | 1.4162 | 0.0 | 3.04 Output | 0.044798 | 0.044798 | 0.044798 | 0.0 | 0.10 Modify | 0.092631 | 0.092631 | 0.092631 | 0.0 | 0.20 Other | | 3.047 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12636958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12636958 -0.0065267593 -0.0065267593 -0.0016346309 0.00027958207 -0.00013473524 -0.0050487394 -0.0065267593 0 12637000 -0.006526761 -0.006526761 -5.5171893e-06 7.5685869e-05 3.9573203e-05 -0.00013181064 -0.006526761 0 12637100 -0.0065267627 -0.0065267627 -1.1141516e-06 -1.9566295e-06 -2.1420651e-06 7.5623976e-07 -0.0065267627 0 12637200 -0.0065267643 -0.0065267643 -1.0815795e-06 -1.9721419e-06 -2.0540643e-06 7.8146762e-07 -0.0065267643 0 12637300 -0.0065267659 -0.0065267659 -1.0502814e-06 -1.9135505e-06 -1.9927227e-06 7.5542892e-07 -0.0065267659 0 12637400 -0.0065267675 -0.0065267675 -1.0200367e-06 -1.8565607e-06 -1.9333328e-06 7.2978343e-07 -0.0065267675 0 12637500 -0.006526769 -0.006526769 -9.908045e-07 -1.8012668e-06 -1.8757098e-06 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-1.428075e-06 4.976763e-07 -0.0065267815 0 12638500 -0.0065267828 -0.0065267828 -7.4639445e-07 -1.3307769e-06 -1.3853635e-06 4.7695712e-07 -0.0065267828 0 12638600 -0.006526784 -0.006526784 -7.2606993e-07 -1.2909962e-06 -1.3439012e-06 4.566876e-07 -0.006526784 0 12638700 -0.0065267853 -0.0065267853 -7.0638747e-07 -1.2523772e-06 -1.3036496e-06 4.3686436e-07 -0.0065267853 0 12638800 -0.0065267865 -0.0065267865 -6.8732397e-07 -1.2148842e-06 -1.2645712e-06 4.1748347e-07 -0.0065267865 0 12638900 -0.0065267877 -0.0065267877 -6.6885734e-07 -1.1784825e-06 -1.22663e-06 3.9854045e-07 -0.0065267877 0 12639000 -0.0065267889 -0.0065267889 -6.5096634e-07 -1.1431385e-06 -1.189791e-06 3.8003043e-07 -0.0065267889 0 12639100 -0.0065267901 -0.0065267901 -6.3363058e-07 -1.1088196e-06 -1.1540203e-06 3.6194812e-07 -0.0065267901 0 12639200 -0.0065267913 -0.0065267913 -6.1683053e-07 -1.0754943e-06 -1.1192852e-06 3.4428787e-07 -0.0065267913 0 12639300 -0.0065267925 -0.0065267925 -6.0054741e-07 -1.0431322e-06 -1.0855538e-06 3.2704378e-07 -0.0065267925 0 12639400 -0.0065267936 -0.0065267936 -5.8476318e-07 -1.0117037e-06 -1.0527955e-06 3.1020962e-07 -0.0065267936 0 12639500 -0.0065267947 -0.0065267947 -5.6946055e-07 -9.8118024e-07 -1.0209804e-06 2.9377899e-07 -0.0065267947 0 12639600 -0.0065267959 -0.0065267959 -5.5462285e-07 -9.5153411e-07 -9.9007975e-07 2.7774532e-07 -0.0065267959 0 12639700 -0.006526797 -0.006526797 -5.4023411e-07 -9.2273852e-07 -9.6006561e-07 2.6210181e-07 -0.006526797 0 12639800 -0.0065267981 -0.0065267981 -5.2627893e-07 -8.947675e-07 -9.3091092e-07 2.4684162e-07 -0.0065267981 0 12639900 -0.0065267992 -0.0065267992 -5.1274257e-07 -8.6759593e-07 -9.0258951e-07 2.3195774e-07 -0.0065267992 0 12640000 -0.0065268003 -0.0065268003 -4.9961078e-07 -8.4119945e-07 -8.7507603e-07 2.1744313e-07 -0.0065268003 0 12640100 -0.0065268014 -0.0065268014 -4.8686992e-07 -8.1555451e-07 -8.4834592e-07 2.0329068e-07 -0.0065268014 0 12640200 -0.0065268024 -0.0065268024 -4.7450682e-07 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-6.3912272e-08 -2.2300476e-07 -0.0065268604 0 12646500 -0.0065268613 -0.0065268613 -1.1426844e-07 -5.820053e-08 -5.9114862e-08 -2.2548991e-07 -0.0065268613 0 12646600 -0.0065268621 -0.0065268621 -1.1201553e-07 -5.3706017e-08 -5.4434519e-08 -2.2790607e-07 -0.0065268621 0 12646700 -0.006526863 -0.006526863 -1.0981464e-07 -4.9320794e-08 -4.9868109e-08 -2.3025501e-07 -0.006526863 0 12646800 -0.0065268638 -0.0065268638 -1.0766433e-07 -4.504192e-08 -4.5412559e-08 -2.3253851e-07 -0.0065268638 0 12646900 -0.0065268647 -0.0065268647 -1.0556326e-07 -4.0866561e-08 -4.1064915e-08 -2.3475831e-07 -0.0065268647 0 12646958 -0.0065268652 -0.0065268652 -1.0436667e-07 -3.8491193e-08 -3.8591586e-08 -2.3601724e-07 -0.0065268652 0 Loop time of 46.8383 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065267592952 -0.00652686515152 -0.00652686515998 Force two-norm initial, final = 1.40364e-05 2.90742e-06 Force max component initial, final = 1.33894e-05 4.91186e-07 Final line search alpha, max atom move = 1 4.91186e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.702 | 41.702 | 41.702 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1282 | 1.1282 | 1.1282 | 0.0 | 2.41 Output | 0.0035245 | 0.0035245 | 0.0035245 | 0.0 | 0.01 Modify | 0.064248 | 0.064248 | 0.064248 | 0.0 | 0.14 Other | | 3.94 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12646958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12646958 -0.0065283219 -0.0065283219 -0.002255992 0.0009063454 -2.3994202e-05 -0.0076503271 -0.0065283219 0 12647000 -0.0065283255 -0.0065283255 -7.9723313e-06 0.00013301294 5.1813207e-05 -0.00020874314 -0.0065283255 0 12647100 -0.0065283279 -0.0065283279 -1.8344608e-06 -3.0517131e-06 -3.6345446e-06 1.1828752e-06 -0.0065283279 0 12647200 -0.0065283302 -0.0065283302 -1.7825635e-06 -3.1225563e-06 -3.4694442e-06 1.2443098e-06 -0.0065283302 0 12647300 -0.0065283324 -0.0065283324 -1.7327003e-06 -3.0413095e-06 -3.3785445e-06 1.221753e-06 -0.0065283324 0 12647400 -0.0065283346 -0.0065283346 -1.6845286e-06 -2.9620277e-06 -3.2904784e-06 1.1989203e-06 -0.0065283346 0 12647500 -0.0065283366 -0.0065283366 -1.6379806e-06 -2.8849715e-06 -3.2048784e-06 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Force max component initial, final = 2.02862e-05 4.29225e-07 Final line search alpha, max atom move = 1 4.29225e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.273 | 42.273 | 42.273 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0431 | 1.0431 | 1.0431 | 0.0 | 2.23 Output | 0.0035086 | 0.0035086 | 0.0035086 | 0.0 | 0.01 Modify | 0.052717 | 0.052717 | 0.052717 | 0.0 | 0.11 Other | | 3.461 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12656958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12656958 -0.00653037 -0.00653037 -0.0030018412 0.0011783469 -1.3838661e-05 -0.010170032 -0.00653037 0 12657000 -0.006530376 -0.006530376 -1.0692224e-05 0.00017676295 7.082046e-05 -0.00027966008 -0.006530376 0 12657100 -0.0065303797 -0.0065303797 -2.5714817e-06 -3.8691218e-06 -5.0639354e-06 1.2186122e-06 -0.0065303797 0 12657200 -0.0065303833 -0.0065303833 -2.5002412e-06 -3.9759351e-06 -4.8521562e-06 1.3273678e-06 -0.0065303833 0 12657300 -0.0065303868 -0.0065303868 -2.4317877e-06 -3.8806299e-06 -4.7352494e-06 1.3205162e-06 -0.0065303868 0 12657400 -0.0065303901 -0.0065303901 -2.3656715e-06 -3.7874508e-06 -4.6218128e-06 1.312249e-06 -0.0065303901 0 12657500 -0.0065303933 -0.0065303933 -2.3017971e-06 -3.6967587e-06 -4.5113781e-06 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-6.6333365e-07 -1.1160291e-06 -1.3596526e-06 4.8568074e-07 -0.0065304749 0 12663000 -0.0065304757 -0.0065304757 -6.5060213e-07 -1.0939241e-06 -1.3326123e-06 4.7472996e-07 -0.0065304757 0 12663100 -0.0065304765 -0.0065304765 -6.3818873e-07 -1.0723424e-06 -1.3062121e-06 4.639883e-07 -0.0065304765 0 12663200 -0.0065304773 -0.0065304773 -6.260841e-07 -1.05127e-06 -1.2804353e-06 4.5345302e-07 -0.0065304773 0 12663300 -0.006530478 -0.006530478 -6.1427916e-07 -1.0306934e-06 -1.2552653e-06 4.4312124e-07 -0.006530478 0 12663400 -0.0065304788 -0.0065304788 -6.0276516e-07 -1.0105996e-06 -1.230686e-06 4.3299008e-07 -0.0065304788 0 12663500 -0.0065304795 -0.0065304795 -5.9153362e-07 -9.9097559e-07 -1.2066818e-06 4.2305654e-07 -0.0065304795 0 12663600 -0.0065304802 -0.0065304802 -5.8057636e-07 -9.7180912e-07 -1.1832376e-06 4.1331763e-07 -0.0065304802 0 12663700 -0.006530481 -0.006530481 -5.6988545e-07 -9.5308807e-07 -1.1603386e-06 4.0377028e-07 -0.006530481 0 12663800 -0.0065304817 -0.0065304817 -5.5945324e-07 -9.3480071e-07 -1.1379704e-06 3.9441144e-07 -0.0065304817 0 12663900 -0.0065304824 -0.0065304824 -5.4927231e-07 -9.1693566e-07 -1.1161192e-06 3.8523797e-07 -0.0065304824 0 12664000 -0.0065304831 -0.0065304831 -5.3933549e-07 -8.9948182e-07 -1.0947714e-06 3.7624679e-07 -0.0065304831 0 12664100 -0.0065304838 -0.0065304838 -5.2963584e-07 -8.8242842e-07 -1.0739139e-06 3.6743475e-07 -0.0065304838 0 12664200 -0.0065304845 -0.0065304845 -5.2016664e-07 -8.6576498e-07 -1.0535337e-06 3.5879874e-07 -0.0065304845 0 12664300 -0.0065304851 -0.0065304851 -5.1092141e-07 -8.4948135e-07 -1.0336185e-06 3.5033561e-07 -0.0065304851 0 12664400 -0.0065304858 -0.0065304858 -5.0189383e-07 -8.335676e-07 -1.0141561e-06 3.4204226e-07 -0.0065304858 0 12664500 -0.0065304865 -0.0065304865 -4.9307782e-07 -8.1801413e-07 -9.951349e-07 3.3391558e-07 -0.0065304865 0 12664600 -0.0065304871 -0.0065304871 -4.8446749e-07 -8.0281159e-07 -9.7654333e-07 3.2595246e-07 -0.0065304871 0 12664700 -0.0065304878 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-0.0065304933 -4.0850286e-07 -6.6820621e-07 -8.1195739e-07 2.5465503e-07 -0.0065304933 0 12665700 -0.0065304939 -0.0065304939 -4.0181431e-07 -6.5631593e-07 -7.9742155e-07 2.4829455e-07 -0.0065304939 0 12665800 -0.0065304945 -0.0065304945 -3.9527343e-07 -6.4468263e-07 -7.8320041e-07 2.4206277e-07 -0.0065304945 0 12665900 -0.0065304951 -0.0065304951 -3.888763e-07 -6.3329985e-07 -7.6928603e-07 2.3595698e-07 -0.0065304951 0 12666000 -0.0065304957 -0.0065304957 -3.8261911e-07 -6.2216127e-07 -7.5567067e-07 2.299746e-07 -0.0065304957 0 12666100 -0.0065304963 -0.0065304963 -3.7649817e-07 -6.1126072e-07 -7.423468e-07 2.2411301e-07 -0.0065304963 0 12666200 -0.0065304968 -0.0065304968 -3.7050989e-07 -6.0059225e-07 -7.2930711e-07 2.1836969e-07 -0.0065304968 0 12666300 -0.0065304974 -0.0065304974 -3.6465081e-07 -5.9015005e-07 -7.1654448e-07 2.1274211e-07 -0.0065304974 0 12666400 -0.006530498 -0.006530498 -3.5891752e-07 -5.7992845e-07 -7.0405198e-07 2.0722788e-07 -0.006530498 0 12666500 -0.0065304985 -0.0065304985 -3.5330679e-07 -5.6992198e-07 -6.9182291e-07 2.0182453e-07 -0.0065304985 0 12666600 -0.0065304991 -0.0065304991 -3.478154e-07 -5.6012525e-07 -6.7985067e-07 1.9652971e-07 -0.0065304991 0 12666700 -0.0065304996 -0.0065304996 -3.4244031e-07 -5.5053311e-07 -6.6812893e-07 1.913411e-07 -0.0065304996 0 12666800 -0.0065305002 -0.0065305002 -3.3717849e-07 -5.4114044e-07 -6.5665145e-07 1.8625644e-07 -0.0065305002 0 12666900 -0.0065305007 -0.0065305007 -3.3202704e-07 -5.3194236e-07 -6.4541222e-07 1.8127346e-07 -0.0065305007 0 12666958 -0.0065305011 -0.0065305011 -3.2908867e-07 -5.2669474e-07 -6.3900032e-07 1.7842905e-07 -0.0065305011 0 Loop time of 46.4673 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653036995267 -0.0065305010527 -0.00653050105811 Force two-norm initial, final = 2.7858e-05 2.32692e-06 Force max component initial, final = 2.69625e-05 3.6943e-07 Final line search alpha, max atom move = 1 3.6943e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.668 | 41.668 | 41.668 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0101 | 1.0101 | 1.0101 | 0.0 | 2.17 Output | 0.044534 | 0.044534 | 0.044534 | 0.0 | 0.10 Modify | 0.073896 | 0.073896 | 0.073896 | 0.0 | 0.16 Other | | 3.671 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12666958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12666958 -0.0065329082 -0.0065329082 -0.0037015723 0.0013815982 1.2214535e-05 -0.01249853 -0.0065329082 0 12667000 -0.0065329173 -0.0065329173 -1.3225406e-05 0.00021572056 9.09638e-05 -0.00034636058 -0.0065329173 0 12667100 -0.006532923 -0.006532923 -3.2847987e-06 -4.3052036e-06 -6.4271329e-06 8.7794049e-07 -0.006532923 0 12667200 -0.0065329284 -0.0065329284 -3.1954382e-06 -4.4495711e-06 -6.1802099e-06 1.0434663e-06 -0.0065329284 0 12667300 -0.0065329336 -0.0065329336 -3.109561e-06 -4.3495668e-06 -6.0411863e-06 1.06207e-06 -0.0065329336 0 12667400 -0.0065329386 -0.0065329386 -3.0266257e-06 -4.251617e-06 -5.9060829e-06 1.0778229e-06 -0.0065329386 0 12667500 -0.0065329434 -0.0065329434 -2.9465103e-06 -4.1561686e-06 -5.7743579e-06 1.0909955e-06 -0.0065329434 0 12667600 -0.006532948 -0.006532948 -2.8690994e-06 -4.063155e-06 -5.6459227e-06 1.1017794e-06 -0.006532948 0 12667700 -0.0065329524 -0.0065329524 -2.7942828e-06 -3.9725098e-06 -5.5206924e-06 1.1103538e-06 -0.0065329524 0 12667800 -0.0065329567 -0.0065329567 -2.7219557e-06 -3.884169e-06 -5.3985841e-06 1.1168861e-06 -0.0065329567 0 12667900 -0.0065329608 -0.0065329608 -2.6520181e-06 -3.7980701e-06 -5.2795173e-06 1.121533e-06 -0.0065329608 0 12668000 -0.0065329647 -0.0065329647 -2.5843751e-06 -3.7141527e-06 -5.1634133e-06 1.1244408e-06 -0.0065329647 0 12668100 -0.0065329685 -0.0065329685 -2.5189357e-06 -3.6323578e-06 -5.0501958e-06 1.1257466e-06 -0.0065329685 0 12668200 -0.0065329721 -0.0065329721 -2.4556136e-06 -3.5526285e-06 -4.9397902e-06 1.1255779e-06 -0.0065329721 0 12668300 -0.0065329757 -0.0065329757 -2.3943262e-06 -3.474909e-06 -4.8321238e-06 1.1240544e-06 -0.0065329757 0 12668400 -0.006532979 -0.006532979 -2.3349947e-06 -3.3991455e-06 -4.727126e-06 1.1212874e-06 -0.006532979 0 12668500 -0.0065329823 -0.0065329823 -2.2775441e-06 -3.3252857e-06 -4.6247279e-06 1.1173812e-06 -0.0065329823 0 12668600 -0.0065329854 -0.0065329854 -2.2219026e-06 -3.2532784e-06 -4.5248623e-06 1.1124329e-06 -0.0065329854 0 12668700 -0.0065329885 -0.0065329885 -2.1680016e-06 -3.1830743e-06 -4.4274639e-06 1.1065332e-06 -0.0065329885 0 12668800 -0.0065329914 -0.0065329914 -2.1157758e-06 -3.1146251e-06 -4.3324689e-06 1.0997667e-06 -0.0065329914 0 12668900 -0.0065329943 -0.0065329943 -2.0651624e-06 -3.047884e-06 -4.2398153e-06 1.0922122e-06 -0.0065329943 0 12669000 -0.006532997 -0.006532997 -2.0161017e-06 -2.9828057e-06 -4.1494425e-06 1.0839432e-06 -0.006532997 0 12669100 -0.0065329997 -0.0065329997 -1.9685364e-06 -2.9193457e-06 -4.0612918e-06 1.0750283e-06 -0.0065329997 0 12669200 -0.0065330022 -0.0065330022 -1.9224118e-06 -2.8574611e-06 -3.9753056e-06 1.0655312e-06 -0.0065330022 0 12669300 -0.0065330047 -0.0065330047 -1.8776756e-06 -2.7971101e-06 -3.8914281e-06 1.0555113e-06 -0.0065330047 0 12669400 -0.0065330071 -0.0065330071 -1.8342776e-06 -2.738252e-06 -3.8096047e-06 1.0450239e-06 -0.0065330071 0 12669500 -0.0065330094 -0.0065330094 -1.7921698e-06 -2.6808471e-06 -3.7297825e-06 1.0341203e-06 -0.0065330094 0 12669600 -0.0065330117 -0.0065330117 -1.7513062e-06 -2.6248571e-06 -3.6519097e-06 1.0228483e-06 -0.0065330117 0 12669700 -0.0065330139 -0.0065330139 -1.7116427e-06 -2.5702444e-06 -3.5759359e-06 1.0112522e-06 -0.0065330139 0 12669800 -0.006533016 -0.006533016 -1.6731372e-06 -2.5169728e-06 -3.5018121e-06 9.9937337e-07 -0.006533016 0 12669900 -0.0065330181 -0.0065330181 -1.6357491e-06 -2.4650066e-06 -3.4294904e-06 9.8724992e-07 -0.0065330181 0 12670000 -0.0065330201 -0.0065330201 -1.5994396e-06 -2.4143116e-06 -3.3589244e-06 9.749173e-07 -0.0065330201 0 12670100 -0.006533022 -0.006533022 -1.5641715e-06 -2.3648542e-06 -3.2900686e-06 9.6240835e-07 -0.006533022 0 12670200 -0.0065330239 -0.0065330239 -1.5299091e-06 -2.3166018e-06 -3.222879e-06 9.4975349e-07 -0.0065330239 0 12670300 -0.0065330258 -0.0065330258 -1.4966181e-06 -2.2695226e-06 -3.1573123e-06 9.369808e-07 -0.0065330258 0 12670400 -0.0065330276 -0.0065330276 -1.4642655e-06 -2.2235859e-06 -3.0933268e-06 9.2411631e-07 -0.0065330276 0 12670500 -0.0065330293 -0.0065330293 -1.4328197e-06 -2.1787616e-06 -3.0308816e-06 9.1118399e-07 -0.0065330293 0 12670600 -0.006533031 -0.006533031 -1.4022505e-06 -2.1350205e-06 -2.9699369e-06 8.9820596e-07 -0.006533031 0 12670700 -0.0065330327 -0.0065330327 -1.3725285e-06 -2.0923342e-06 -2.9104541e-06 8.8520265e-07 -0.0065330327 0 12670800 -0.0065330343 -0.0065330343 -1.3436259e-06 -2.050675e-06 -2.8523953e-06 8.7219276e-07 -0.0065330343 0 12670900 -0.0065330358 -0.0065330358 -1.3155155e-06 -2.0100161e-06 -2.7957239e-06 8.5919355e-07 -0.0065330358 0 12671000 -0.0065330374 -0.0065330374 -1.2881715e-06 -1.9703313e-06 -2.740404e-06 8.4622084e-07 -0.0065330374 0 12671100 -0.0065330389 -0.0065330389 -1.261569e-06 -1.9315951e-06 -2.6864009e-06 8.3328911e-07 -0.0065330389 0 12671200 -0.0065330403 -0.0065330403 -1.2356839e-06 -1.8937827e-06 -2.6336806e-06 8.2041161e-07 -0.0065330403 0 12671300 -0.0065330418 -0.0065330418 -1.2104932e-06 -1.8568701e-06 -2.5822101e-06 8.0760043e-07 -0.0065330418 0 12671400 -0.0065330432 -0.0065330432 -1.1859748e-06 -1.8208338e-06 -2.5319571e-06 7.9486658e-07 -0.0065330432 0 12671500 -0.0065330445 -0.0065330445 -1.1621071e-06 -1.785651e-06 -2.4828903e-06 7.8222008e-07 -0.0065330445 0 12671600 -0.0065330458 -0.0065330458 -1.1388696e-06 -1.7512994e-06 -2.4349793e-06 7.6966999e-07 -0.0065330458 0 12671700 -0.0065330471 -0.0065330471 -1.1162424e-06 -1.7177575e-06 -2.3881943e-06 7.5722451e-07 -0.0065330471 0 12671800 -0.0065330484 -0.0065330484 -1.0942065e-06 -1.6850042e-06 -2.3425064e-06 7.4489101e-07 -0.0065330484 0 12671900 -0.0065330497 -0.0065330497 -1.0727435e-06 -1.6530192e-06 -2.2978873e-06 7.3267616e-07 -0.0065330497 0 12672000 -0.0065330509 -0.0065330509 -1.0518355e-06 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component initial, final = 3.31271e-05 3.92818e-07 Final line search alpha, max atom move = 1 3.92818e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.28 | 42.28 | 42.28 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93553 | 0.93553 | 0.93553 | 0.0 | 2.00 Output | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 0.01 Modify | 0.053064 | 0.053064 | 0.053064 | 0.0 | 0.11 Other | | 3.413 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12676958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12676958 -0.0065359408 -0.0065359408 -0.0043477324 0.001502573 6.2313451e-05 -0.014608084 -0.0065359408 0 12677000 -0.0065359533 -0.0065359533 -1.5514263e-05 0.00024862772 0.00011274786 -0.00040791837 -0.0065359533 0 12677100 -0.0065359613 -0.0065359613 -3.9440183e-06 -4.3172148e-06 -7.7180527e-06 2.0321252e-07 -0.0065359613 0 12677200 -0.0065359691 -0.0065359691 -3.8385066e-06 -4.4975238e-06 -7.4494345e-06 4.3143863e-07 -0.0065359691 0 12677300 -0.0065359765 -0.0065359765 -3.7370856e-06 -4.4016886e-06 -7.2919018e-06 4.8233354e-07 -0.0065359765 0 12677400 -0.0065359837 -0.0065359837 -3.6391438e-06 -4.3076665e-06 -7.1385726e-06 5.2880768e-07 -0.0065359837 0 12677500 -0.0065359905 -0.0065359905 -3.5445361e-06 -4.2159666e-06 -6.9888642e-06 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final = 3.87058e-05 5.86077e-07 Final line search alpha, max atom move = 1 5.86077e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.853 | 41.853 | 41.853 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2072 | 1.2072 | 1.2072 | 0.0 | 2.58 Output | 0.023818 | 0.023818 | 0.023818 | 0.0 | 0.05 Modify | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.27 Other | | 3.562 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12686958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12686958 -0.0065390058 -0.0065390058 -0.0042458954 0.0020953889 0.00078781346 -0.015620888 -0.0065390058 0 12687000 -0.0065390209 -0.0065390209 -1.5729821e-05 0.00026930932 0.00013872366 -0.00045522245 -0.0065390209 0 12687100 -0.0065391473 -0.0065391473 -4.4409141e-06 -3.2535895e-06 -8.5122221e-06 -1.5569308e-06 -0.0065391473 0 12687200 -0.0065391574 -0.0065391574 -4.312937e-06 -4.0081509e-06 -8.4860466e-06 -4.4461364e-07 -0.0065391574 0 12687300 -0.0065391672 -0.0065391672 -4.2008282e-06 -3.9266771e-06 -8.3159674e-06 -3.5984012e-07 -0.0065391672 0 12687400 -0.0065391766 -0.0065391766 -4.0925671e-06 -3.8460225e-06 -8.1504337e-06 -2.8124516e-07 -0.0065391766 0 12687500 -0.0065394174 -0.0065394174 -1.4511458e-05 8.2054656e-06 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-0.0065400659 0 12696500 -0.0065400672 -0.0065400672 -7.7818115e-07 -8.6354408e-07 -1.8291468e-06 3.5814741e-07 -0.0065400672 0 12696600 -0.0065400684 -0.0065400684 -7.6788044e-07 -8.5233866e-07 -1.8050744e-06 3.5377169e-07 -0.0065400684 0 12696700 -0.0065400697 -0.0065400697 -7.5778184e-07 -8.4134332e-07 -1.7814563e-06 3.4945404e-07 -0.0065400697 0 12696800 -0.0065400709 -0.0065400709 -7.4788039e-07 -8.3055334e-07 -1.7582823e-06 3.4519447e-07 -0.0065400709 0 12696900 -0.0065400721 -0.0065400721 -7.3817123e-07 -8.199641e-07 -1.7355425e-06 3.4099296e-07 -0.0065400721 0 12696958 -0.0065400728 -0.0065400728 -7.3262617e-07 -8.1391254e-07 -1.7225486e-06 3.3858264e-07 -0.0065400728 0 Loop time of 46.6885 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653900577774 -0.00654007276633 -0.0065400727782 Force two-norm initial, final = 4.30705e-05 3.4459e-06 Force max component initial, final = 4.13732e-05 7.97528e-07 Final line search alpha, max atom move = 1 7.97528e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.028 | 42.028 | 42.028 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2272 | 1.2272 | 1.2272 | 0.0 | 2.63 Output | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.01 Modify | 0.090271 | 0.090271 | 0.090271 | 0.0 | 0.19 Other | | 3.339 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12696958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12696958 -0.0065432949 -0.0065432949 -0.004803326 0.0019543108 0.00089600656 -0.017260295 -0.0065432949 0 12697000 -0.0065433136 -0.0065433136 -1.7465836e-05 0.00028417685 0.00016720018 -0.00050377454 -0.0065433136 0 12697100 -0.0065433272 -0.0065433272 -4.8673791e-06 -2.9414134e-06 -9.8097311e-06 -1.8509927e-06 -0.0065433272 0 12697200 -0.0065433403 -0.0065433403 -4.7408941e-06 -3.1582652e-06 -9.5627079e-06 -1.5017091e-06 -0.0065433403 0 12697300 -0.0065433529 -0.0065433529 -4.6192393e-06 -3.0947174e-06 -9.3812769e-06 -1.3817235e-06 -0.0065433529 0 12697400 -0.006543365 -0.006543365 -4.5017719e-06 -3.0322658e-06 -9.2041072e-06 -1.2689428e-06 -0.006543365 0 12697500 -0.0065433768 -0.0065433768 -4.3883165e-06 -2.9713929e-06 -9.0306925e-06 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component initial, final = 4.56939e-05 9.6357e-07 Final line search alpha, max atom move = 1 9.6357e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.339 | 42.339 | 42.339 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1897 | 1.1897 | 1.1897 | 0.0 | 2.55 Output | 0.044187 | 0.044187 | 0.044187 | 0.0 | 0.09 Modify | 0.032067 | 0.032067 | 0.032067 | 0.0 | 0.07 Other | | 3.04 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12706958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12706958 -0.0065480171 -0.0065480171 -0.0060533661 0.00097515586 0.00062278767 -0.019758042 -0.0065480171 0 12707000 -0.0065480407 -0.0065480407 -2.063724e-05 0.00028306063 0.00021644002 -0.00056141237 -0.0065480407 0 12707100 -0.0065480577 -0.0065480577 -5.20059e-06 -1.7106249e-06 -1.0706912e-05 -3.184233e-06 -0.0065480577 0 12707200 -0.0065480741 -0.0065480741 -5.0672678e-06 -1.9002255e-06 -1.0531231e-05 -2.7703465e-06 -0.0065480741 0 12707300 -0.0065480899 -0.0065480899 -4.938943e-06 -1.8601597e-06 -1.0342024e-05 -2.6146457e-06 -0.0065480899 0 12707400 -0.0065481052 -0.0065481052 -4.8150378e-06 -1.8209196e-06 -1.0156834e-05 -2.4673593e-06 -0.0065481052 0 12707500 -0.0065481201 -0.0065481201 -4.6953674e-06 -1.7828242e-06 -9.9753458e-06 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2.3284432e-08 -0.006548736 0 12715600 -0.0065487388 -0.0065487388 -1.098677e-06 -4.9082435e-07 -2.8288038e-06 2.3597083e-08 -0.0065487388 0 12715700 -0.0065487415 -0.0065487415 -1.0847011e-06 -4.8500068e-07 -2.7929461e-06 2.3843384e-08 -0.0065487415 0 12715800 -0.0065487442 -0.0065487442 -1.0710012e-06 -4.7928293e-07 -2.7577488e-06 2.4028126e-08 -0.0065487442 0 12715900 -0.0065487469 -0.0065487469 -1.0575702e-06 -4.7366872e-07 -2.7231977e-06 2.4155836e-08 -0.0065487469 0 12716000 -0.0065487496 -0.0065487496 -1.0444013e-06 -4.6815567e-07 -2.6892791e-06 2.4230783e-08 -0.0065487496 0 12716100 -0.0065487522 -0.0065487522 -1.0314881e-06 -4.6274149e-07 -2.6559797e-06 2.4257007e-08 -0.0065487522 0 12716200 -0.0065487548 -0.0065487548 -1.018824e-06 -4.5742398e-07 -2.6232862e-06 2.4238273e-08 -0.0065487548 0 12716300 -0.0065487574 -0.0065487574 -1.0064029e-06 -4.5220095e-07 -2.5911859e-06 2.4178138e-08 -0.0065487574 0 12716400 -0.0065487599 -0.0065487599 -9.9421886e-07 -4.470703e-07 -2.5596662e-06 2.4079971e-08 -0.0065487599 0 12716500 -0.0065487624 -0.0065487624 -9.8226597e-07 -4.4202999e-07 -2.5287149e-06 2.3946933e-08 -0.0065487624 0 12716600 -0.0065487649 -0.0065487649 -9.7053859e-07 -4.3707798e-07 -2.4983198e-06 2.3781986e-08 -0.0065487649 0 12716700 -0.0065487674 -0.0065487674 -9.5903121e-07 -4.3221233e-07 -2.4684692e-06 2.3587919e-08 -0.0065487674 0 12716800 -0.0065487698 -0.0065487698 -9.4773852e-07 -4.2743114e-07 -2.4391518e-06 2.3367349e-08 -0.0065487698 0 12716900 -0.0065487722 -0.0065487722 -9.3665532e-07 -4.2273255e-07 -2.4103562e-06 2.3122739e-08 -0.0065487722 0 12716958 -0.0065487736 -0.0065487736 -9.3032107e-07 -4.2004451e-07 -2.3938895e-06 2.2970775e-08 -0.0065487736 0 Loop time of 45.8671 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654801714293 -0.00654877357859 -0.00654877360235 Force two-norm initial, final = 5.40104e-05 4.87449e-06 Force max component initial, final = 5.22821e-05 1.16441e-06 Final line search alpha, max atom move = 1 1.16441e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.34 | 41.34 | 41.34 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0853 | 1.0853 | 1.0853 | 0.0 | 2.37 Output | 0.040981 | 0.040981 | 0.040981 | 0.0 | 0.09 Modify | 0.073097 | 0.073097 | 0.073097 | 0.0 | 0.16 Other | | 3.327 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12716958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12716958 -0.0065528759 -0.0065528759 -0.005922005 0.00071807942 0.0011516315 -0.019635726 -0.0065528759 0 12717000 -0.0065529003 -0.0065529003 -1.9999994e-05 0.00025656984 0.00024985074 -0.00056642056 -0.0065529003 0 12717100 -0.0065529196 -0.0065529196 -5.1364407e-06 -1.4380828e-07 -1.0996578e-05 -4.2689361e-06 -0.0065529196 0 12717200 -0.0065529383 -0.0065529383 -5.0055741e-06 -2.8401599e-07 -1.0904192e-05 -3.8285144e-06 -0.0065529383 0 12717300 -0.0065529564 -0.0065529564 -4.8795468e-06 -2.7112307e-07 -1.0715434e-05 -3.6520833e-06 -0.0065529564 0 12717400 -0.0065529739 -0.0065529739 -4.7579094e-06 -2.5881649e-07 -1.0530346e-05 -3.4845655e-06 -0.0065529739 0 12717500 -0.0065529908 -0.0065529908 -4.6404775e-06 -2.4720428e-07 -1.0348831e-05 -3.3253967e-06 -0.0065529908 0 12717600 -0.0065530073 -0.0065530073 -4.5270756e-06 -2.3624853e-07 -1.0170823e-05 -3.1741558e-06 -0.0065530073 0 12717700 -0.0065530232 -0.0065530232 -4.4175367e-06 -2.259131e-07 -9.9962536e-06 -3.0304433e-06 -0.0065530232 0 12717800 -0.0065530386 -0.0065530386 -4.3117014e-06 -2.1616383e-07 -9.8250601e-06 -2.8938802e-06 -0.0065530386 0 12717900 -0.0065530536 -0.0065530536 -4.209418e-06 -2.0696847e-07 -9.6571787e-06 -2.7641068e-06 -0.0065530536 0 12718000 -0.0065530682 -0.0065530682 -4.1105418e-06 -1.9829649e-07 -9.4925473e-06 -2.6407816e-06 -0.0065530682 0 12718100 -0.0065530823 -0.0065530823 -4.0149349e-06 -1.9011901e-07 -9.331105e-06 -2.5235806e-06 -0.0065530823 0 12718200 -0.006553096 -0.006553096 -3.9224656e-06 -1.8240875e-07 -9.1727918e-06 -2.4121961e-06 -0.006553096 0 12718300 -0.0065531094 -0.0065531094 -3.8330084e-06 -1.751399e-07 -9.017549e-06 -2.3063362e-06 -0.0065531094 0 12718400 -0.0065531223 -0.0065531223 -3.7464435e-06 -1.6828806e-07 -8.8653189e-06 -2.2057237e-06 -0.0065531223 0 12718500 -0.0065531349 -0.0065531349 -3.6626567e-06 -1.6183012e-07 -8.7160446e-06 -2.1100953e-06 -0.0065531349 0 12718600 -0.0065531472 -0.0065531472 -3.5815387e-06 -1.5574427e-07 -8.5696704e-06 -2.0192013e-06 -0.0065531472 0 12718700 -0.0065531591 -0.0065531591 -3.5029853e-06 -1.5000983e-07 -8.4261417e-06 -1.9328043e-06 -0.0065531591 0 12718800 -0.0065531708 -0.0065531708 -3.426897e-06 -1.4460728e-07 -8.2854045e-06 -1.8506792e-06 -0.0065531708 0 12718900 -0.0065531821 -0.0065531821 -3.3531786e-06 -1.3951812e-07 -8.1474059e-06 -1.7726118e-06 -0.0065531821 0 12719000 -0.0065531931 -0.0065531931 -3.2817394e-06 -1.3472487e-07 -8.012094e-06 -1.6983992e-06 -0.0065531931 0 12719100 -0.0065532038 -0.0065532038 -3.2124923e-06 -1.30211e-07 -7.8794175e-06 -1.6278484e-06 -0.0065532038 0 12719200 -0.0065532143 -0.0065532143 -3.1453545e-06 -1.2596086e-07 -7.7493263e-06 -1.5607762e-06 -0.0065532143 0 12719300 -0.0065532245 -0.0065532245 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-3.8000444e-07 -0.006553634 0 12723800 -0.0065536385 -0.0065536385 -1.4365558e-06 -5.9497194e-08 -3.8773706e-06 -3.7279971e-07 -0.0065536385 0 12723900 -0.0065536429 -0.0065536429 -1.4166975e-06 -5.9287119e-08 -3.824897e-06 -3.6590846e-07 -0.0065536429 0 12724000 -0.0065536472 -0.0065536472 -1.3972712e-06 -5.9087599e-08 -3.7734113e-06 -3.593148e-07 -0.0065536472 0 12724100 -0.0065536515 -0.0065536515 -1.3782647e-06 -5.8897726e-08 -3.7228927e-06 -3.5300371e-07 -0.0065536515 0 12724200 -0.0065536557 -0.0065536557 -1.3596663e-06 -5.8716677e-08 -3.6733213e-06 -3.4696087e-07 -0.0065536557 0 12724300 -0.0065536599 -0.0065536599 -1.3414646e-06 -5.8543597e-08 -3.6246775e-06 -3.4117272e-07 -0.0065536599 0 12724400 -0.0065536641 -0.0065536641 -1.3236487e-06 -5.8377793e-08 -3.5769419e-06 -3.3562634e-07 -0.0065536641 0 12724500 -0.0065536681 -0.0065536681 -1.3062079e-06 -5.8218547e-08 -3.5300956e-06 -3.3030951e-07 -0.0065536681 0 12724600 -0.0065536722 -0.0065536722 -1.2891321e-06 -5.8065227e-08 -3.4841203e-06 -3.2521061e-07 -0.0065536722 0 12724700 -0.0065536761 -0.0065536761 -1.2724112e-06 -5.7917215e-08 -3.4389978e-06 -3.2031857e-07 -0.0065536761 0 12724800 -0.0065536801 -0.0065536801 -1.2560357e-06 -5.7773919e-08 -3.3947104e-06 -3.1562292e-07 -0.0065536801 0 12724900 -0.006553684 -0.006553684 -1.2399964e-06 -5.7634837e-08 -3.3512407e-06 -3.111137e-07 -0.006553684 0 12725000 -0.0065536878 -0.0065536878 -1.2242842e-06 -5.7499482e-08 -3.3085717e-06 -3.0678147e-07 -0.0065536878 0 12725100 -0.0065536916 -0.0065536916 -1.2088905e-06 -5.7367378e-08 -3.2666868e-06 -3.0261724e-07 -0.0065536916 0 12725200 -0.0065536953 -0.0065536953 -1.1938067e-06 -5.7238104e-08 -3.2255696e-06 -2.986125e-07 -0.0065536953 0 12725300 -0.006553699 -0.006553699 -1.1790249e-06 -5.7111274e-08 -3.1852043e-06 -2.9475918e-07 -0.006553699 0 12725400 -0.0065537027 -0.0065537027 -1.1645371e-06 -5.6986493e-08 -3.1455751e-06 -2.9104956e-07 -0.0065537027 0 12725500 -0.0065537063 -0.0065537063 -1.1503356e-06 -5.6863446e-08 -3.1066669e-06 -2.8747639e-07 -0.0065537063 0 12725600 -0.0065537099 -0.0065537099 -1.136413e-06 -5.674181e-08 -3.0684645e-06 -2.8403273e-07 -0.0065537099 0 12725700 -0.0065537134 -0.0065537134 -1.1227622e-06 -5.6621291e-08 -3.0309534e-06 -2.8071203e-07 -0.0065537134 0 12725800 -0.006553717 -0.006553717 -1.1093763e-06 -5.6501613e-08 -2.9941192e-06 -2.7750805e-07 -0.006553717 0 12725900 -0.0065537204 -0.0065537204 -1.0962484e-06 -5.6382543e-08 -2.9579478e-06 -2.7441487e-07 -0.0065537204 0 12726000 -0.0065537238 -0.0065537238 -1.0833721e-06 -5.6263833e-08 -2.9224255e-06 -2.7142687e-07 -0.0065537238 0 12726100 -0.0065537272 -0.0065537272 -1.070741e-06 -5.6145291e-08 -2.8875388e-06 -2.6853876e-07 -0.0065537272 0 12726200 -0.0065537306 -0.0065537306 -1.0583489e-06 -5.6026709e-08 -2.8532746e-06 -2.6574545e-07 -0.0065537306 0 12726300 -0.0065537339 -0.0065537339 -1.04619e-06 -5.590792e-08 -2.8196199e-06 -2.6304215e-07 -0.0065537339 0 12726400 -0.0065537372 -0.0065537372 -1.0342584e-06 -5.5788757e-08 -2.7865622e-06 -2.6042433e-07 -0.0065537372 0 12726500 -0.0065537405 -0.0065537405 -1.0225486e-06 -5.5669084e-08 -2.754089e-06 -2.5788765e-07 -0.0065537405 0 12726600 -0.0065537437 -0.0065537437 -1.011055e-06 -5.5548758e-08 -2.7221883e-06 -2.5542804e-07 -0.0065537437 0 12726700 -0.0065537469 -0.0065537469 -9.9977251e-07 -5.542766e-08 -2.6908483e-06 -2.5304159e-07 -0.0065537469 0 12726800 -0.00655375 -0.00655375 -9.8869588e-07 -5.5305683e-08 -2.6600573e-06 -2.5072463e-07 -0.00655375 0 12726900 -0.0065537531 -0.0065537531 -9.7782018e-07 -5.518273e-08 -2.6298042e-06 -2.4847366e-07 -0.0065537531 0 12726958 -0.0065537549 -0.0065537549 -9.7160243e-07 -5.5110941e-08 -2.6124993e-06 -2.4719703e-07 -0.0065537549 0 Loop time of 44.167 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655287592567 -0.00655375490825 -0.00655375493916 Force two-norm initial, final = 5.3918e-05 5.55976e-06 Force max component initial, final = 5.19298e-05 1.3167e-06 Final line search alpha, max atom move = 1 1.3167e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.165 | 40.165 | 40.165 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0842 | 1.0842 | 1.0842 | 0.0 | 2.45 Output | 0.0034516 | 0.0034516 | 0.0034516 | 0.0 | 0.01 Modify | 0.051641 | 0.051641 | 0.051641 | 0.0 | 0.12 Other | | 2.863 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12726958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12726958 -0.0065576799 -0.0065576799 -0.0055525156 0.00029328433 0.0017816904 -0.018732521 -0.0065576799 0 12727000 -0.0065577034 -0.0065577034 -1.8394278e-05 0.00020729832 0.00028589496 -0.00054837611 -0.0065577034 0 12727100 -0.0065577237 -0.0065577237 -4.7150788e-06 1.4076814e-06 -1.0546961e-05 -5.0059569e-06 -0.0065577237 0 12727200 -0.0065577433 -0.0065577433 -4.5952376e-06 1.3590492e-06 -1.0577184e-05 -4.5675777e-06 -0.0065577433 0 12727300 -0.0065577623 -0.0065577623 -4.4797574e-06 1.3454887e-06 -1.0398329e-05 -4.3864315e-06 -0.0065577623 0 12727400 -0.0065577807 -0.0065577807 -4.3683763e-06 1.3314685e-06 -1.022261e-05 -4.2139871e-06 -0.0065577807 0 12727500 -0.0065577986 -0.0065577986 -4.2609201e-06 1.3171926e-06 -1.0050242e-05 -4.0497108e-06 -0.0065577986 0 12727600 -0.006557816 -0.006557816 -4.157223e-06 1.3026946e-06 -9.8811631e-06 -3.8932006e-06 -0.006557816 0 12727700 -0.0065578328 -0.0065578328 -4.0571271e-06 1.2880053e-06 -9.7153118e-06 -3.7440747e-06 -0.0065578328 0 12727800 -0.0065578492 -0.0065578492 -3.9604817e-06 1.2731533e-06 -9.5526279e-06 -3.6019706e-06 -0.0065578492 0 12727900 -0.0065578651 -0.0065578651 -3.8671436e-06 1.2581656e-06 -9.3930525e-06 -3.4665439e-06 -0.0065578651 0 12728000 -0.0065578806 -0.0065578806 -3.7769759e-06 1.2430674e-06 -9.2365275e-06 -3.3374675e-06 -0.0065578806 0 12728100 -0.0065580115 -0.0065580115 -1.3425591e-05 7.155667e-06 -3.7698903e-06 -4.3662549e-05 -0.0065580115 0 12728200 -0.0065580263 -0.0065580263 -3.6295716e-06 1.2242995e-06 -8.9711342e-06 -3.1418801e-06 -0.0065580263 0 12728300 -0.0065580407 -0.0065580407 -3.547682e-06 1.1989014e-06 -8.827409e-06 -3.0145383e-06 -0.0065580407 0 12728400 -0.0065581707 -0.0065581707 -3.4935686e-06 1.3399501e-06 -8.616329e-06 -3.2043268e-06 -0.0065581707 0 12728500 -0.0065581845 -0.0065581845 -3.4151053e-06 1.1703758e-06 -8.5825481e-06 -2.8331435e-06 -0.0065581845 0 12728600 -0.0065581979 -0.0065581979 -3.3405549e-06 1.1549909e-06 -8.442285e-06 -2.7343704e-06 -0.0065581979 0 12728700 -0.006558211 -0.006558211 -3.2684005e-06 1.1397671e-06 -8.304713e-06 -2.6402557e-06 -0.006558211 0 12728800 -0.0065582238 -0.0065582238 -3.1985478e-06 1.124576e-06 -8.1697672e-06 -2.5504521e-06 -0.0065582238 0 12728900 -0.0065582362 -0.0065582362 -3.1309064e-06 1.1094306e-06 -8.0373986e-06 -2.4647512e-06 -0.0065582362 0 12729000 -0.0065582484 -0.0065582484 -3.0653903e-06 1.0943432e-06 -7.9075592e-06 -2.382955e-06 -0.0065582484 0 12729100 -0.0065582603 -0.0065582603 -3.0019172e-06 1.0793255e-06 -7.7802018e-06 -2.3048754e-06 -0.0065582603 0 12729200 -0.0065582719 -0.0065582719 -2.9404084e-06 1.0643878e-06 -7.6552799e-06 -2.2303332e-06 -0.0065582719 0 12729300 -0.0065582832 -0.0065582832 -2.8807887e-06 1.04954e-06 -7.5327479e-06 -2.1591583e-06 -0.0065582832 0 12729400 -0.0065582943 -0.0065582943 -2.8229862e-06 1.0347911e-06 -7.4125609e-06 -2.0911888e-06 -0.0065582943 0 12729500 -0.0065583051 -0.0065583051 -2.7669321e-06 1.0201492e-06 -7.2946747e-06 -2.0262708e-06 -0.0065583051 0 12729600 -0.0065583156 -0.0065583156 -2.7125606e-06 1.005622e-06 -7.1790459e-06 -1.9642579e-06 -0.0065583156 0 12729700 -0.006558326 -0.006558326 -2.6598088e-06 9.9121626e-07 -7.0656318e-06 -1.9050108e-06 -0.006558326 0 12729800 -0.0065583361 -0.0065583361 -2.6086164e-06 9.7693833e-07 -6.9543904e-06 -1.8483971e-06 -0.0065583361 0 12729900 -0.006558346 -0.006558346 -2.5589258e-06 9.627939e-07 -6.8452804e-06 -1.7942909e-06 -0.006558346 0 12730000 -0.0065583557 -0.0065583557 -2.5106818e-06 9.4878817e-07 -6.7382613e-06 -1.7425722e-06 -0.0065583557 0 12730100 -0.0065583652 -0.0065583652 -2.4638315e-06 9.3492574e-07 -6.633293e-06 -1.6931272e-06 -0.0065583652 0 12730200 -0.0065583745 -0.0065583745 -2.4183243e-06 9.2121083e-07 -6.5303364e-06 -1.6458473e-06 -0.0065583745 0 12730300 -0.0065583836 -0.0065583836 -2.3741117e-06 9.0764717e-07 -6.4293528e-06 -1.6006295e-06 -0.0065583836 0 12730400 -0.0065583926 -0.0065583926 -2.3311473e-06 8.9423804e-07 -6.3303043e-06 -1.5573756e-06 -0.0065583926 0 12730500 -0.0065584013 -0.0065584013 -2.2893864e-06 8.8098638e-07 -6.2331535e-06 -1.5159922e-06 -0.0065584013 0 12730600 -0.0065584099 -0.0065584099 -2.2487866e-06 8.6789471e-07 -6.1378639e-06 -1.4763904e-06 -0.0065584099 0 12730700 -0.0065584184 -0.0065584184 -2.2093067e-06 8.5496524e-07 -6.0443994e-06 -1.4384859e-06 -0.0065584184 0 12730800 -0.0065584267 -0.0065584267 -2.1709076e-06 8.4219982e-07 -5.9527245e-06 -1.402198e-06 -0.0065584267 0 12730900 -0.0065584348 -0.0065584348 -2.1335516e-06 8.2960002e-07 -5.8628045e-06 -1.3674504e-06 -0.0065584348 0 12731000 -0.0065584428 -0.0065584428 -2.0972027e-06 8.1716711e-07 -5.774605e-06 -1.3341701e-06 -0.0065584428 0 12731100 -0.0065584506 -0.0065584506 -2.0618261e-06 8.0490208e-07 -5.6880926e-06 -1.3022879e-06 -0.0065584506 0 12731200 -0.0065585742 -0.0065585742 -2.0694585e-06 5.0092344e-06 -1.0487036e-05 -7.3057405e-07 -0.0065585742 0 12731300 -0.0065585818 -0.0065585818 -2.0084556e-06 8.0462204e-07 -5.5880339e-06 -1.241955e-06 -0.0065585818 0 12731400 -0.0065585893 -0.0065585893 -1.9753889e-06 7.8044546e-07 -5.4932215e-06 -1.2133907e-06 -0.0065585893 0 12731500 -0.0065585967 -0.0065585967 -1.9431913e-06 7.6864087e-07 -5.4120442e-06 -1.1861706e-06 -0.0065585967 0 12731600 -0.0065586039 -0.0065586039 -1.9118264e-06 7.5704149e-07 -5.3324491e-06 -1.1600716e-06 -0.0065586039 0 12731700 -0.0065586111 -0.0065586111 -1.8812664e-06 7.4561375e-07 -5.2543732e-06 -1.1350396e-06 -0.0065586111 0 12731800 -0.0065586181 -0.0065586181 -1.8514846e-06 7.3435716e-07 -5.1777864e-06 -1.1110246e-06 -0.0065586181 0 12731900 -0.006558625 -0.006558625 -1.8224556e-06 7.2327117e-07 -5.102659e-06 -1.0879789e-06 -0.006558625 0 12732000 -0.0065586318 -0.0065586318 -1.7941547e-06 7.1235508e-07 -5.0289622e-06 -1.0658569e-06 -0.0065586318 0 12732100 -0.0065586385 -0.0065586385 -1.7665583e-06 7.0160808e-07 -4.9566673e-06 -1.0446156e-06 -0.0065586385 0 12732200 -0.006558645 -0.006558645 -1.7396436e-06 6.9102921e-07 -4.8857464e-06 -1.0242137e-06 -0.006558645 0 12732300 -0.0065586515 -0.0065586515 -1.7133889e-06 6.806174e-07 -4.8161721e-06 -1.0046121e-06 -0.0065586515 0 12732400 -0.0065586579 -0.0065586579 -1.6877731e-06 6.7037149e-07 -4.7479172e-06 -9.8577356e-07 -0.0065586579 0 12732500 -0.0065586642 -0.0065586642 -1.6627759e-06 6.6029023e-07 -4.6809555e-06 -9.6766253e-07 -0.0065586642 0 12732600 -0.0065586704 -0.0065586704 -1.638378e-06 6.5037225e-07 -4.6152609e-06 -9.5024527e-07 -0.0065586704 0 12732700 -0.0065586765 -0.0065586765 -1.6145605e-06 6.4061612e-07 -4.550808e-06 -9.3348962e-07 -0.0065586765 0 12732800 -0.0065586825 -0.0065586825 -1.5913054e-06 6.3102033e-07 -4.4875717e-06 -9.1736496e-07 -0.0065586825 0 12732900 -0.0065586885 -0.0065586885 -1.5685954e-06 6.2158331e-07 -4.4255275e-06 -9.0184217e-07 -0.0065586885 0 12733000 -0.0065586943 -0.0065586943 -1.5464138e-06 6.1230343e-07 -4.3646513e-06 -8.8689349e-07 -0.0065586943 0 12733100 -0.0065587001 -0.0065587001 -1.5247444e-06 6.0317899e-07 -4.3049196e-06 -8.7249253e-07 -0.0065587001 0 12733200 -0.0065587058 -0.0065587058 -1.5035717e-06 5.9420827e-07 -4.2463092e-06 -8.5861412e-07 -0.0065587058 0 12733300 -0.0065587114 -0.0065587114 -1.4828807e-06 5.8538949e-07 -4.1887973e-06 -8.4523433e-07 -0.0065587114 0 12733400 -0.006558717 -0.006558717 -1.4626571e-06 5.7672081e-07 -4.1323617e-06 -8.3233037e-07 -0.006558717 0 12733500 -0.0065587225 -0.0065587225 -1.4428869e-06 5.682004e-07 -4.0769806e-06 -8.1988053e-07 -0.0065587225 0 12733600 -0.0065587279 -0.0065587279 -1.4235568e-06 5.5982637e-07 -4.0226326e-06 -8.0786414e-07 -0.0065587279 0 12733700 -0.0065587332 -0.0065587332 -1.4046537e-06 5.5159681e-07 -3.9692965e-06 -7.9626152e-07 -0.0065587332 0 12733800 -0.0065587385 -0.0065587385 -1.3861653e-06 5.4350981e-07 -3.9169519e-06 -7.8505395e-07 -0.0065587385 0 12733900 -0.0065587437 -0.0065587437 -1.3680795e-06 5.3556341e-07 -3.8655785e-06 -7.7422354e-07 -0.0065587437 0 12734000 -0.0065587489 -0.0065587489 -1.3503848e-06 5.2775565e-07 -3.8151566e-06 -7.6375334e-07 -0.0065587489 0 12734100 -0.0065587539 -0.0065587539 -1.3330698e-06 5.2008456e-07 -3.7656668e-06 -7.5362714e-07 -0.0065587539 0 12734200 -0.006558759 -0.006558759 -1.3161238e-06 5.1254818e-07 -3.71709e-06 -7.4382954e-07 -0.006558759 0 12734300 -0.0065587639 -0.0065587639 -1.2995363e-06 5.0514451e-07 -3.6694076e-06 -7.3434584e-07 -0.0065587639 0 12734400 -0.0065587688 -0.0065587688 -1.2832973e-06 4.9787155e-07 -3.6226013e-06 -7.2516208e-07 -0.0065587688 0 12734500 -0.0065587737 -0.0065587737 -1.267397e-06 4.9072733e-07 -3.5766533e-06 -7.1626494e-07 -0.0065587737 0 12734600 -0.0065587785 -0.0065587785 -1.2518259e-06 4.8370986e-07 -3.531546e-06 -7.0764171e-07 -0.0065587785 0 12734700 -0.0065587832 -0.0065587832 -1.2365751e-06 4.7681715e-07 -3.4872622e-06 -6.9928034e-07 -0.0065587832 0 12734800 -0.0065587879 -0.0065587879 -1.2216357e-06 4.7004724e-07 -3.443785e-06 -6.9116931e-07 -0.0065587879 0 12734900 -0.0065587926 -0.0065587926 -1.2069992e-06 4.6339815e-07 -3.4010981e-06 -6.8329765e-07 -0.0065587926 0 12735000 -0.0065587972 -0.0065587972 -1.1926574e-06 4.5686792e-07 -3.3591851e-06 -6.7565491e-07 -0.0065587972 0 12735100 -0.0065588017 -0.0065588017 -1.1786023e-06 4.504546e-07 -3.3180304e-06 -6.6823114e-07 -0.0065588017 0 12735200 -0.0065588062 -0.0065588062 -1.1648263e-06 4.4415626e-07 -3.2776182e-06 -6.6101689e-07 -0.0065588062 0 12735300 -0.0065588106 -0.0065588106 -1.1513219e-06 4.3797095e-07 -3.2379336e-06 -6.5400309e-07 -0.0065588106 0 12735400 -0.006558815 -0.006558815 -1.1380819e-06 4.3189681e-07 -3.1989615e-06 -6.4718115e-07 -0.006558815 0 12735500 -0.0065588194 -0.0065588194 -1.1250995e-06 4.259319e-07 -3.1606874e-06 -6.4054286e-07 -0.0065588194 0 12735600 -0.0065588237 -0.0065588237 -1.1123677e-06 4.2007436e-07 -3.123097e-06 -6.3408042e-07 -0.0065588237 0 12735700 -0.006558828 -0.006558828 -1.0998801e-06 4.1432233e-07 -3.0861764e-06 -6.2778637e-07 -0.006558828 0 12735800 -0.0065588322 -0.0065588322 -1.0876305e-06 4.0867397e-07 -3.0499118e-06 -6.2165362e-07 -0.0065588322 0 12735900 -0.0065588364 -0.0065588364 -1.0756126e-06 4.0312746e-07 -3.0142898e-06 -6.1567542e-07 -0.0065588364 0 12736000 -0.0065588405 -0.0065588405 -1.0638205e-06 3.9768098e-07 -2.9792973e-06 -6.0984529e-07 -0.0065588405 0 12736100 -0.0065588446 -0.0065588446 -1.0522486e-06 3.9233278e-07 -2.9449214e-06 -6.0415712e-07 -0.0065588446 0 12736200 -0.0065588486 -0.0065588486 -1.0408912e-06 3.8708107e-07 -2.9111496e-06 -5.9860505e-07 -0.0065588486 0 12736300 -0.0065588527 -0.0065588527 -1.0297429e-06 3.8192412e-07 -2.8779694e-06 -5.9318348e-07 -0.0065588527 0 12736400 -0.0065588566 -0.0065588566 -1.0187986e-06 3.7686022e-07 -2.8453689e-06 -5.878871e-07 -0.0065588566 0 12736500 -0.0065588606 -0.0065588606 -1.0080531e-06 3.7188766e-07 -2.8133362e-06 -5.8271083e-07 -0.0065588606 0 12736600 -0.0065588645 -0.0065588645 -9.9750158e-07 3.6700477e-07 -2.7818597e-06 -5.7764984e-07 -0.0065588645 0 12736700 -0.0065588684 -0.0065588684 -9.8713924e-07 3.622099e-07 -2.7509281e-06 -5.7269953e-07 -0.0065588684 0 12736800 -0.0065588722 -0.0065588722 -9.7696146e-07 3.5750142e-07 -2.7205303e-06 -5.6785546e-07 -0.0065588722 0 12736900 -0.006558876 -0.006558876 -9.6696376e-07 3.5287774e-07 -2.6906555e-06 -5.631135e-07 -0.006558876 0 12736958 -0.0065588782 -0.0065588782 -9.6124588e-07 3.5023424e-07 -2.6735635e-06 -5.6040834e-07 -0.0065588782 0 Loop time of 44.0073 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655767992019 -0.00655887815953 -0.00655887819718 Force two-norm initial, final = 5.17811e-05 6.13542e-06 Force max component initial, final = 4.95143e-05 1.43357e-06 Final line search alpha, max atom move = 1 1.43357e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.198 | 1.198 | 1.198 | 0.0 | 2.72 Output | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.10 Modify | 0.067931 | 0.067931 | 0.067931 | 0.0 | 0.15 Other | | 3.254 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12736958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12736958 -0.0065626408 -0.0065626408 -0.0052229628 -0.00054719302 0.0023588389 -0.017480534 -0.0065626408 0 12737000 -0.0065626624 -0.0065626624 -1.6592597e-05 0.00013267485 0.00033086778 -0.00051332041 -0.0065626624 0 12737100 -0.0065626821 -0.0065626821 -4.0179948e-06 2.5147208e-06 -9.2753951e-06 -5.29331e-06 -0.0065626821 0 12737200 -0.0065627013 -0.0065627013 -3.9166998e-06 2.6167592e-06 -9.4819544e-06 -4.8849042e-06 -0.0065627013 0 12737300 -0.0065627199 -0.0065627199 -3.8189714e-06 2.5827982e-06 -9.3238598e-06 -4.7158526e-06 -0.0065627199 0 12737400 -0.006562738 -0.006562738 -3.7247901e-06 2.5483159e-06 -9.1681069e-06 -4.5545793e-06 -0.006562738 0 12737500 -0.0065627556 -0.0065627556 -3.6340035e-06 2.5139629e-06 -9.015351e-06 -4.4006225e-06 -0.0065627556 0 12737600 -0.0065627727 -0.0065627727 -3.5464658e-06 2.4797668e-06 -8.8655361e-06 -4.253628e-06 -0.0065627727 0 12737700 -0.0065627893 -0.0065627893 -3.462038e-06 2.445751e-06 -8.7186057e-06 -4.1132594e-06 -0.0065627893 0 12737800 -0.0065628055 -0.0065628055 -3.3805881e-06 2.4119373e-06 -8.5745044e-06 -3.9791971e-06 -0.0065628055 0 12737900 -0.0065628213 -0.0065628213 -3.3019899e-06 2.3783457e-06 -8.433178e-06 -3.8511375e-06 -0.0065628213 0 12738000 -0.0065628367 -0.0065628367 -3.2261235e-06 2.3449947e-06 -8.2945734e-06 -3.7287918e-06 -0.0065628367 0 12738100 -0.0065628516 -0.0065628516 -3.1528744e-06 2.311901e-06 -8.1586384e-06 -3.6118858e-06 -0.0065628516 0 12738200 -0.0065628662 -0.0065628662 -3.0821335e-06 2.2790802e-06 -8.025322e-06 -3.5001587e-06 -0.0065628662 0 12738300 -0.0065628804 -0.0065628804 -3.0137968e-06 2.2465464e-06 -7.894574e-06 -3.3933626e-06 -0.0065628804 0 12738400 -0.0065628943 -0.0065628943 -2.9477651e-06 2.2143123e-06 -7.7663455e-06 -3.291262e-06 -0.0065628943 0 12738500 -0.0065629078 -0.0065629078 -2.8839437e-06 2.1823897e-06 -7.640588e-06 -3.1936329e-06 -0.0065629078 0 12738600 -0.0065629211 -0.0065629211 -2.8222425e-06 2.150789e-06 -7.5172543e-06 -3.1002622e-06 -0.0065629211 0 12738700 -0.006562934 -0.006562934 -2.7625753e-06 2.1195196e-06 -7.396298e-06 -3.0109476e-06 -0.006562934 0 12738800 -0.0065629466 -0.0065629466 -2.7048599e-06 2.0885901e-06 -7.2776734e-06 -2.9254963e-06 -0.0065629466 0 12738900 -0.0065629589 -0.0065629589 -2.6490178e-06 2.0580078e-06 -7.1613359e-06 -2.8437254e-06 -0.0065629589 0 12739000 -0.0065629709 -0.0065629709 -2.5949741e-06 2.0277796e-06 -7.0472414e-06 -2.7654605e-06 -0.0065629709 0 12739100 -0.0065629827 -0.0065629827 -2.5426573e-06 1.9979111e-06 -6.9353468e-06 -2.6905361e-06 -0.0065629827 0 12739200 -0.0065629942 -0.0065629942 -2.491999e-06 1.9684074e-06 -6.8256097e-06 -2.6187946e-06 -0.0065629942 0 12739300 -0.0065630055 -0.0065630055 -2.442934e-06 1.9392728e-06 -6.7179886e-06 -2.5500862e-06 -0.0065630055 0 12739400 -0.0065630166 -0.0065630166 -2.3953999e-06 1.910511e-06 -6.6124426e-06 -2.4842681e-06 -0.0065630166 0 12739500 -0.0065630274 -0.0065630274 -2.3493371e-06 1.8821249e-06 -6.5089315e-06 -2.4212049e-06 -0.0065630274 0 12739600 -0.0065630379 -0.0065630379 -2.3046888e-06 1.854117e-06 -6.4074158e-06 -2.3607674e-06 -0.0065630379 0 12739700 -0.0065630483 -0.0065630483 -2.2614003e-06 1.826489e-06 -6.307857e-06 -2.3028328e-06 -0.0065630483 0 12739800 -0.0065630585 -0.0065630585 -2.2194197e-06 1.7992422e-06 -6.2102169e-06 -2.2472843e-06 -0.0065630585 0 12739900 -0.0065630684 -0.0065630684 -2.1786971e-06 1.7723776e-06 -6.1144582e-06 -2.1940107e-06 -0.0065630684 0 12740000 -0.0065630782 -0.0065630782 -2.139185e-06 1.7458954e-06 -6.0205443e-06 -2.1429062e-06 -0.0065630782 0 12740100 -0.0065630878 -0.0065630878 -2.1008378e-06 1.7197956e-06 -5.928439e-06 -2.0938701e-06 -0.0065630878 0 12740200 -0.0065630972 -0.0065630972 -2.0636119e-06 1.6940778e-06 -5.838107e-06 -2.0468065e-06 -0.0065630972 0 12740300 -0.0065631065 -0.0065631065 -2.0274656e-06 1.6687412e-06 -5.7495136e-06 -2.0016243e-06 -0.0065631065 0 12740400 -0.0065631155 -0.0065631155 -1.9923589e-06 1.6437845e-06 -5.6626246e-06 -1.9582365e-06 -0.0065631155 0 12740500 -0.0065631244 -0.0065631244 -1.9582536e-06 1.6192063e-06 -5.5774065e-06 -1.9165606e-06 -0.0065631244 0 12740600 -0.0065631332 -0.0065631332 -1.9251131e-06 1.5950049e-06 -5.4938264e-06 -1.8765178e-06 -0.0065631332 0 12740700 -0.0065631418 -0.0065631418 -1.8929023e-06 1.5711781e-06 -5.411852e-06 -1.8380332e-06 -0.0065631418 0 12740800 -0.0065631502 -0.0065631502 -1.8615877e-06 1.5477238e-06 -5.3314514e-06 -1.8010356e-06 -0.0065631502 0 12740900 -0.0065631586 -0.0065631586 -1.8311371e-06 1.5246394e-06 -5.2525937e-06 -1.7654569e-06 -0.0065631586 0 12741000 -0.0065631667 -0.0065631667 -1.8015195e-06 1.501922e-06 -5.1752481e-06 -1.7312325e-06 -0.0065631667 0 12741100 -0.0065631748 -0.0065631748 -1.7727056e-06 1.4795689e-06 -5.0993847e-06 -1.6983009e-06 -0.0065631748 0 12741200 -0.0065631827 -0.0065631827 -1.7446668e-06 1.457577e-06 -5.0249739e-06 -1.6666034e-06 -0.0065631827 0 12741300 -0.0065631905 -0.0065631905 -1.7173761e-06 1.4359428e-06 -4.9519869e-06 -1.6360842e-06 -0.0065631905 0 12741400 -0.0065631982 -0.0065631982 -1.6908074e-06 1.4146631e-06 -4.8803952e-06 -1.6066901e-06 -0.0065631982 0 12741500 -0.0065632057 -0.0065632057 -1.6649357e-06 1.3937342e-06 -4.8101709e-06 -1.5783705e-06 -0.0065632057 0 12741600 -0.0065632131 -0.0065632131 -1.639737e-06 1.3731524e-06 -4.7412866e-06 -1.551077e-06 -0.0065632131 0 12741700 -0.0065632205 -0.0065632205 -1.6151884e-06 1.3529141e-06 -4.6737156e-06 -1.5247637e-06 -0.0065632205 0 12741800 -0.0065632277 -0.0065632277 -1.5912677e-06 1.3330153e-06 -4.6074314e-06 -1.4993869e-06 -0.0065632277 0 12741900 -0.0065632348 -0.0065632348 -1.5679537e-06 1.313452e-06 -4.5424082e-06 -1.4749049e-06 -0.0065632348 0 12742000 -0.0065632418 -0.0065632418 -1.5452261e-06 1.2942201e-06 -4.4786206e-06 -1.4512778e-06 -0.0065632418 0 12742100 -0.0065632487 -0.0065632487 -1.5230653e-06 1.2753157e-06 -4.4160437e-06 -1.4284679e-06 -0.0065632487 0 12742200 -0.0065632556 -0.0065632556 -1.5014526e-06 1.2567344e-06 -4.3546532e-06 -1.406439e-06 -0.0065632556 0 12742300 -0.0065632623 -0.0065632623 -1.4803699e-06 1.2384721e-06 -4.2944249e-06 -1.3851568e-06 -0.0065632623 0 12742400 -0.0065632689 -0.0065632689 -1.4597999e-06 1.2205244e-06 -4.2353356e-06 -1.3645886e-06 -0.0065632689 0 12742500 -0.0065632755 -0.0065632755 -1.4397259e-06 1.2028872e-06 -4.177362e-06 -1.344703e-06 -0.0065632755 0 12742600 -0.0065632819 -0.0065632819 -1.420132e-06 1.185556e-06 -4.1204816e-06 -1.3254704e-06 -0.0065632819 0 12742700 -0.0065632883 -0.0065632883 -1.4010027e-06 1.1685265e-06 -4.0646722e-06 -1.3068624e-06 -0.0065632883 0 12742800 -0.0065632946 -0.0065632946 -1.3823232e-06 1.1517944e-06 -4.009912e-06 -1.288852e-06 -0.0065632946 0 12742900 -0.0065633008 -0.0065633008 -1.3640793e-06 1.1353552e-06 -3.9561799e-06 -1.2714133e-06 -0.0065633008 0 12743000 -0.006563307 -0.006563307 -1.3462573e-06 1.1192047e-06 -3.9034547e-06 -1.2545219e-06 -0.006563307 0 12743100 -0.006563313 -0.006563313 -1.328844e-06 1.1033383e-06 -3.8517161e-06 -1.2381542e-06 -0.006563313 0 12743200 -0.006563319 -0.006563319 -1.3118267e-06 1.0877518e-06 -3.8009439e-06 -1.2222881e-06 -0.006563319 0 12743300 -0.006563325 -0.006563325 -1.2951933e-06 1.0724407e-06 -3.7511185e-06 -1.206902e-06 -0.006563325 0 12743400 -0.0065633308 -0.0065633308 -1.2789319e-06 1.0574008e-06 -3.7022206e-06 -1.1919759e-06 -0.0065633308 0 12743500 -0.0065633366 -0.0065633366 -1.2630312e-06 1.0426276e-06 -3.6542311e-06 -1.1774903e-06 -0.0065633366 0 12743600 -0.0065633423 -0.0065633423 -1.2474804e-06 1.028117e-06 -3.6071316e-06 -1.1634267e-06 -0.0065633423 0 12743700 -0.006563348 -0.006563348 -1.2322689e-06 1.0138645e-06 -3.5609038e-06 -1.1497675e-06 -0.006563348 0 12743800 -0.0065633536 -0.0065633536 -1.2173866e-06 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-9.1931012e-07 7.1808902e-07 -2.5992381e-06 -8.767813e-07 -0.006563601 0 12746600 -0.0065636053 -0.0065636053 -9.1050344e-07 7.0933796e-07 -2.5709699e-06 -8.6987838e-07 -0.0065636053 0 12746700 -0.0065636096 -0.0065636096 -9.0185091e-07 7.0074288e-07 -2.5431909e-06 -8.6310468e-07 -0.0065636096 0 12746800 -0.0065636138 -0.0065636138 -8.9334872e-07 6.9230073e-07 -2.5158912e-06 -8.5645572e-07 -0.0065636138 0 12746900 -0.006563618 -0.006563618 -8.8499312e-07 6.8400857e-07 -2.4890608e-06 -8.4992717e-07 -0.006563618 0 12746958 -0.0065636204 -0.0065636204 -8.8021261e-07 6.792667e-07 -2.4737104e-06 -8.4619415e-07 -0.0065636204 0 Loop time of 43.7467 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656264082568 -0.00656362038837 -0.00656362042995 Force two-norm initial, final = 4.87365e-05 6.44834e-06 Force max component initial, final = 4.61805e-05 1.4724e-06 Final line search alpha, max atom move = 1 1.4724e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2522 | 1.2522 | 1.2522 | 0.0 | 2.86 Output | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.05 Modify | 0.031093 | 0.031093 | 0.031093 | 0.0 | 0.07 Other | | 2.928 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12746958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12746958 -0.0065670522 -0.0065670522 -0.0046912104 -0.0016237448 0.0031241299 -0.015574016 -0.0065670522 0 12747000 -0.0065670704 -0.0065670704 -1.4096677e-05 2.8144326e-05 0.00038714542 -0.00045757977 -0.0065670704 0 12747100 -0.0065670876 -0.0065670876 -3.0658681e-06 2.7150039e-06 -6.9828563e-06 -4.9297519e-06 -0.0065670876 0 12747200 -0.0065671043 -0.0065671043 -2.9906162e-06 3.0439795e-06 -7.432679e-06 -4.583149e-06 -0.0065671043 0 12747300 -0.0065671206 -0.0065671206 -2.9178074e-06 3.0014638e-06 -7.3093089e-06 -4.4455771e-06 -0.0065671206 0 12747400 -0.0065671364 -0.0065671364 -2.8477064e-06 2.9580906e-06 -7.1871211e-06 -4.3140887e-06 -0.0065671364 0 12747500 -0.0065671519 -0.0065671519 -2.7801949e-06 2.9151233e-06 -7.0673725e-06 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-0.0065678395 -7.8023924e-07 8.2180061e-07 -2.0731127e-06 -1.0894056e-06 -0.0065678395 0 12756600 -0.0065678438 -0.0065678438 -7.7377224e-07 8.1237667e-07 -2.0520188e-06 -1.0816746e-06 -0.0065678438 0 12756700 -0.0065678482 -0.0065678482 -7.6741014e-07 8.0311838e-07 -2.0312822e-06 -1.0740666e-06 -0.0065678482 0 12756800 -0.0065678525 -0.0065678525 -7.6115036e-07 7.9402247e-07 -2.0108954e-06 -1.0665782e-06 -0.0065678525 0 12756900 -0.0065678568 -0.0065678568 -7.5499041e-07 7.8508575e-07 -1.9908513e-06 -1.0592057e-06 -0.0065678568 0 12756958 -0.0065678592 -0.0065678592 -7.5146244e-07 7.7997414e-07 -1.97938e-06 -1.0549815e-06 -0.0065678592 0 Loop time of 43.8872 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065670521896 -0.00656785918994 -0.00656785923238 Force two-norm initial, final = 4.41941e-05 6.51516e-06 Force max component initial, final = 4.11247e-05 1.45422e-06 Final line search alpha, max atom move = 1 1.45422e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0441 | 1.0441 | 1.0441 | 0.0 | 2.38 Output | 0.040185 | 0.040185 | 0.040185 | 0.0 | 0.09 Modify | 0.088252 | 0.088252 | 0.088252 | 0.0 | 0.20 Other | | 3.267 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12756958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12756958 -0.0065707466 -0.0065707466 -0.0039161148 -0.0029879735 0.0033201987 -0.012080569 -0.0065707466 0 12757000 -0.0065707592 -0.0065707592 -1.1048793e-05 -9.6171591e-05 0.0004078127 -0.00034478749 -0.0065707592 0 12757100 -0.006570772 -0.006570772 -2.0236474e-06 1.8381144e-06 -4.0499411e-06 -3.8591155e-06 -0.006570772 0 12757200 -0.0065707846 -0.0065707846 -1.9775661e-06 2.4072091e-06 -4.724498e-06 -3.6154092e-06 -0.0065707846 0 12757300 -0.0065707968 -0.0065707968 -1.9327319e-06 2.3719338e-06 -4.6462482e-06 -3.5238814e-06 -0.0065707968 0 12757400 -0.0065708088 -0.0065708088 -1.8896063e-06 2.3352861e-06 -4.5678458e-06 -3.4362592e-06 -0.0065708088 0 12757500 -0.0065708205 -0.0065708205 -1.8481128e-06 2.2991099e-06 -4.4911172e-06 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-0.0065713892 0 12766500 -0.0065713932 -0.0065713932 -6.1856167e-07 6.4401707e-07 -1.3793804e-06 -1.1203216e-06 -0.0065713932 0 12766600 -0.0065713972 -0.0065713972 -6.1430871e-07 6.3689357e-07 -1.3664355e-06 -1.1133842e-06 -0.0065713972 0 12766700 -0.0065714012 -0.0065714012 -6.101173e-07 6.298965e-07 -1.3537067e-06 -1.1065417e-06 -0.0065714012 0 12766800 -0.0065714052 -0.0065714052 -6.0598598e-07 6.2302328e-07 -1.3411897e-06 -1.0997915e-06 -0.0065714052 0 12766900 -0.0065714091 -0.0065714091 -6.0191331e-07 6.1627137e-07 -1.3288799e-06 -1.0931314e-06 -0.0065714091 0 12766958 -0.0065714114 -0.0065714114 -5.9957749e-07 6.1240987e-07 -1.3218334e-06 -1.0893089e-06 -0.0065714114 0 Loop time of 43.9218 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657074656437 -0.00657141136087 -0.00657141140004 Force two-norm initial, final = 3.58717e-05 6.2586e-06 Force max component initial, final = 3.18873e-05 1.3428e-06 Final line search alpha, max atom move = 1 1.3428e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.227 | 39.227 | 39.227 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1663 | 1.1663 | 1.1663 | 0.0 | 2.66 Output | 0.0034461 | 0.0034461 | 0.0034461 | 0.0 | 0.01 Modify | 0.067894 | 0.067894 | 0.067894 | 0.0 | 0.15 Other | | 3.457 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12766958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12766958 -0.0065731299 -0.0065731299 -0.0022920879 -0.0038985984 0.004451264 -0.0074289294 -0.0065731299 0 12767000 -0.0065731376 -0.0065731376 -6.2803254e-06 -0.00024720566 0.00044438702 -0.00021602234 -0.0065731376 0 12767100 -0.0065731454 -0.0065731454 -1.1078762e-06 1.4870658e-07 -1.0524549e-06 -2.4198802e-06 -0.0065731454 0 12767200 -0.006573153 -0.006573153 -1.088308e-06 1.0365063e-06 -2.0147562e-06 -2.2866742e-06 -0.006573153 0 12767300 -0.0065731605 -0.0065731605 -1.0688144e-06 1.021733e-06 -1.9840432e-06 -2.244133e-06 -0.0065731605 0 12767400 -0.0065731679 -0.0065731679 -1.0500475e-06 1.0046155e-06 -1.951483e-06 -2.2032751e-06 -0.0065731679 0 12767500 -0.0065731751 -0.0065731751 -1.0319752e-06 9.877651e-07 -1.9196708e-06 -2.1640198e-06 -0.0065731751 0 12767600 -0.0065731822 -0.0065731822 -1.0145649e-06 9.7118851e-07 -1.8885936e-06 -2.1262897e-06 -0.0065731822 0 12767700 -0.0065731892 -0.0065731892 -9.9778608e-07 9.5488495e-07 -1.858232e-06 -2.0900112e-06 -0.0065731892 0 12767800 -0.0065731961 -0.0065731961 -9.816094e-07 9.3885329e-07 -1.8285669e-06 -2.0551146e-06 -0.0065731961 0 12767900 -0.0065732029 -0.0065732029 -9.6600718e-07 9.2309217e-07 -1.79958e-06 -2.0215337e-06 -0.0065732029 0 12768000 -0.0065732096 -0.0065732096 -9.509531e-07 9.0759995e-07 -1.7712534e-06 -1.9892059e-06 -0.0065732096 0 12768100 -0.0065732161 -0.0065732161 -9.3642216e-07 8.9237482e-07 -1.7435698e-06 -1.9580715e-06 -0.0065732161 0 12768200 -0.0065732226 -0.0065732226 -9.2239061e-07 8.7741475e-07 -1.7165125e-06 -1.9280741e-06 -0.0065732226 0 12768300 -0.006573229 -0.006573229 -9.088359e-07 8.6271752e-07 -1.6900651e-06 -1.8991601e-06 -0.006573229 0 12768400 -0.0065732353 -0.0065732353 -8.9573662e-07 8.4828078e-07 -1.6642119e-06 -1.8712787e-06 -0.0065732353 0 12768500 -0.0065732415 -0.0065732415 -8.830724e-07 8.3410199e-07 -1.6389374e-06 -1.8443817e-06 -0.0065732415 0 12768600 -0.0065732476 -0.0065732476 -8.7082389e-07 8.201785e-07 -1.6142269e-06 -1.8184233e-06 -0.0065732476 0 12768700 -0.0065732536 -0.0065732536 -8.589727e-07 8.0650755e-07 -1.5900657e-06 -1.79336e-06 -0.0065732536 0 12768800 -0.0065732596 -0.0065732596 -8.4750136e-07 7.9308626e-07 -1.5664399e-06 -1.7691505e-06 -0.0065732596 0 12768900 -0.0065732654 -0.0065732654 -8.3639324e-07 7.7991164e-07 -1.5433357e-06 -1.7457556e-06 -0.0065732654 0 12769000 -0.0065732712 -0.0065732712 -8.2563253e-07 7.6698064e-07 -1.52074e-06 -1.7231382e-06 -0.0065732712 0 12769100 -0.006573277 -0.006573277 -8.1520421e-07 7.5429013e-07 -1.4986398e-06 -1.701263e-06 -0.006573277 0 12769200 -0.0065732826 -0.0065732826 -8.0509398e-07 7.418369e-07 -1.4770226e-06 -1.6800963e-06 -0.0065732826 0 12769300 -0.0065732882 -0.0065732882 -7.9528824e-07 7.296177e-07 -1.4558761e-06 -1.6596063e-06 -0.0065732882 0 12769400 -0.0065732938 -0.0065732938 -7.8577406e-07 7.1762924e-07 -1.4351887e-06 -1.6397627e-06 -0.0065732938 0 12769500 -0.0065732992 -0.0065732992 -7.7653911e-07 7.0586817e-07 -1.4149487e-06 -1.6205368e-06 -0.0065732992 0 12769600 -0.0065733046 -0.0065733046 -7.6757168e-07 6.9433113e-07 -1.395145e-06 -1.6019012e-06 -0.0065733046 0 12769700 -0.00657331 -0.00657331 -7.5886061e-07 6.830147e-07 -1.3757666e-06 -1.5838299e-06 -0.00657331 0 12769800 -0.0065733153 -0.0065733153 -7.5039527e-07 6.7191548e-07 -1.3568031e-06 -1.5662982e-06 -0.0065733153 0 12769900 -0.0065733205 -0.0065733205 -7.4216555e-07 6.6103003e-07 -1.338244e-06 -1.5492827e-06 -0.0065733205 0 12770000 -0.0065733257 -0.0065733257 -7.3416182e-07 6.5035493e-07 -1.3200795e-06 -1.5327609e-06 -0.0065733257 0 12770100 -0.0065733308 -0.0065733308 -7.2637489e-07 6.3988673e-07 -1.3022996e-06 -1.5167118e-06 -0.0065733308 0 12770200 -0.0065733358 -0.0065733358 -7.1879604e-07 6.2962198e-07 -1.2848951e-06 -1.501115e-06 -0.0065733358 0 12770300 -0.0065733409 -0.0065733409 -7.114169e-07 6.1955727e-07 -1.2678566e-06 -1.4859514e-06 -0.0065733409 0 12770400 -0.0065733458 -0.0065733458 -7.0422957e-07 6.0968916e-07 -1.2511751e-06 -1.4712028e-06 -0.0065733458 0 12770500 -0.0065733508 -0.0065733508 -6.9722646e-07 6.0001424e-07 -1.234842e-06 -1.4568516e-06 -0.0065733508 0 12770600 -0.0065733556 -0.0065733556 -6.9040033e-07 5.9052915e-07 -1.2188487e-06 -1.4428815e-06 -0.0065733556 0 12770700 -0.0065733605 -0.0065733605 -6.8374434e-07 5.8123047e-07 -1.2031869e-06 -1.4292766e-06 -0.0065733605 0 12770800 -0.0065733653 -0.0065733653 -6.7725189e-07 5.721149e-07 -1.1878487e-06 -1.4160219e-06 -0.0065733653 0 12770900 -0.00657337 -0.00657337 -6.7091673e-07 5.6317908e-07 -1.1728261e-06 -1.4031032e-06 -0.00657337 0 12771000 -0.0065733747 -0.0065733747 -6.6473289e-07 5.5441973e-07 -1.1581115e-06 -1.3905069e-06 -0.0065733747 0 12771100 -0.0065733794 -0.0065733794 -6.5869465e-07 5.458336e-07 -1.1436974e-06 -1.3782201e-06 -0.0065733794 0 12771200 -0.006573384 -0.006573384 -6.5279658e-07 5.3741742e-07 -1.1295768e-06 -1.3662304e-06 -0.006573384 0 12771300 -0.0065733886 -0.0065733886 -6.4703347e-07 5.2916801e-07 -1.1157424e-06 -1.354526e-06 -0.0065733886 0 12771400 -0.0065733931 -0.0065733931 -6.4140036e-07 5.2108222e-07 -1.1021875e-06 -1.3430958e-06 -0.0065733931 0 12771500 -0.0065733976 -0.0065733976 -6.358925e-07 5.131569e-07 -1.0889053e-06 -1.3319292e-06 -0.0065733976 0 12771600 -0.0065734021 -0.0065734021 -6.3050537e-07 5.0538898e-07 -1.0758893e-06 -1.3210158e-06 -0.0065734021 0 12771700 -0.0065734065 -0.0065734065 -6.2523466e-07 4.9777537e-07 -1.0631332e-06 -1.3103462e-06 -0.0065734065 0 12771800 -0.0065734109 -0.0065734109 -6.2007619e-07 4.9031309e-07 -1.0506308e-06 -1.2999109e-06 -0.0065734109 0 12771900 -0.0065734153 -0.0065734153 -6.1502604e-07 4.8299916e-07 -1.0383761e-06 -1.2897012e-06 -0.0065734153 0 12772000 -0.0065734196 -0.0065734196 -6.1008041e-07 4.7583066e-07 -1.0263632e-06 -1.2797087e-06 -0.0065734196 0 12772100 -0.0065734239 -0.0065734239 -6.0523568e-07 4.6880469e-07 -1.0145864e-06 -1.2699253e-06 -0.0065734239 0 12772200 -0.0065734282 -0.0065734282 -6.004884e-07 4.6191839e-07 -1.0030402e-06 -1.2603434e-06 -0.0065734282 0 12772300 -0.0065734324 -0.0065734324 -5.9583525e-07 4.55169e-07 -9.9171906e-07 -1.2509557e-06 -0.0065734324 0 12772400 -0.0065734366 -0.0065734366 -5.9127307e-07 4.4855372e-07 -9.8061776e-07 -1.2417552e-06 -0.0065734366 0 12772500 -0.0065734408 -0.0065734408 -5.8679882e-07 4.4206985e-07 -9.6973114e-07 -1.2327352e-06 -0.0065734408 0 12772600 -0.0065734449 -0.0065734449 -5.824096e-07 4.3571472e-07 -9.5905418e-07 -1.2238893e-06 -0.0065734449 0 12772700 -0.0065734491 -0.0065734491 -5.7810261e-07 4.2948571e-07 -9.4858197e-07 -1.2152116e-06 -0.0065734491 0 12772800 -0.0065734531 -0.0065734531 -5.7387522e-07 4.2338021e-07 -9.3830978e-07 -1.2066961e-06 -0.0065734531 0 12772900 -0.0065734572 -0.0065734572 -5.6972484e-07 4.173957e-07 -9.2823292e-07 -1.1983373e-06 -0.0065734572 0 12773000 -0.0065734612 -0.0065734612 -5.6564904e-07 4.1152967e-07 -9.1834688e-07 -1.1901299e-06 -0.0065734612 0 12773100 -0.0065734652 -0.0065734652 -5.6164548e-07 4.0577968e-07 -9.0864726e-07 -1.1820689e-06 -0.0065734652 0 12773200 -0.0065734692 -0.0065734692 -5.5771189e-07 4.0014332e-07 -8.9912973e-07 -1.1741492e-06 -0.0065734692 0 12773300 -0.0065734732 -0.0065734732 -5.5384612e-07 3.9461821e-07 -8.897901e-07 -1.1663665e-06 -0.0065734732 0 12773400 -0.0065734771 -0.0065734771 -5.500461e-07 3.8920204e-07 -8.8062428e-07 -1.1587161e-06 -0.0065734771 0 12773500 -0.006573481 -0.006573481 -5.4630984e-07 3.8389252e-07 -8.7162829e-07 -1.1511938e-06 -0.006573481 0 12773600 -0.0065734849 -0.0065734849 -5.4263545e-07 3.7868741e-07 -8.6279824e-07 -1.1437955e-06 -0.0065734849 0 12773700 -0.0065734887 -0.0065734887 -5.3902108e-07 3.735845e-07 -8.5413034e-07 -1.1365174e-06 -0.0065734887 0 12773800 -0.0065734925 -0.0065734925 -5.3546496e-07 3.6858169e-07 -8.4562087e-07 -1.1293557e-06 -0.0065734925 0 12773900 -0.0065734963 -0.0065734963 -5.3196543e-07 3.636768e-07 -8.3726627e-07 -1.1223068e-06 -0.0065734963 0 12774000 -0.0065735001 -0.0065735001 -5.2852084e-07 3.588678e-07 -8.2906298e-07 -1.1153673e-06 -0.0065735001 0 12774100 -0.0065735039 -0.0065735039 -5.2512964e-07 3.5415264e-07 -8.2100761e-07 -1.108534e-06 -0.0065735039 0 12774200 -0.0065735076 -0.0065735076 -5.2179034e-07 3.4952933e-07 -8.130968e-07 -1.1018035e-06 -0.0065735076 0 12774300 -0.0065735113 -0.0065735113 -5.1850147e-07 3.4499591e-07 -8.0532729e-07 -1.095173e-06 -0.0065735113 0 12774400 -0.006573515 -0.006573515 -5.1526166e-07 3.4055049e-07 -7.976959e-07 -1.0886396e-06 -0.006573515 0 12774500 -0.0065735187 -0.0065735187 -5.1206958e-07 3.3619116e-07 -7.9019955e-07 -1.0822004e-06 -0.0065735187 0 12774600 -0.0065735223 -0.0065735223 -5.0892393e-07 3.319161e-07 -7.8283518e-07 -1.0758527e-06 -0.0065735223 0 12774700 -0.0065735259 -0.0065735259 -5.0582348e-07 3.2772351e-07 -7.7559988e-07 -1.0695941e-06 -0.0065735259 0 12774800 -0.0065735295 -0.0065735295 -5.0276703e-07 3.2361163e-07 -7.6849074e-07 -1.063422e-06 -0.0065735295 0 12774900 -0.0065735331 -0.0065735331 -4.9975345e-07 3.1957872e-07 -7.6150499e-07 -1.0573341e-06 -0.0065735331 0 12775000 -0.0065735367 -0.0065735367 -4.9678162e-07 3.1562309e-07 -7.5463986e-07 -1.0513281e-06 -0.0065735367 0 12775100 -0.0065735402 -0.0065735402 -4.9385046e-07 3.117431e-07 -7.4789269e-07 -1.0454018e-06 -0.0065735402 0 12775200 -0.0065735437 -0.0065735437 -4.9095898e-07 3.0793709e-07 -7.4126089e-07 -1.0395531e-06 -0.0065735437 0 12775300 -0.0065735473 -0.0065735473 -4.8810615e-07 3.0420351e-07 -7.347419e-07 -1.0337801e-06 -0.0065735473 0 12775400 -0.0065735507 -0.0065735507 -4.8529105e-07 3.0054078e-07 -7.2833326e-07 -1.0280807e-06 -0.0065735507 0 12775500 -0.0065735542 -0.0065735542 -4.8251273e-07 2.9694738e-07 -7.2203254e-07 -1.022453e-06 -0.0065735542 0 12775600 -0.0065735576 -0.0065735576 -4.797703e-07 2.9342184e-07 -7.1583737e-07 -1.0168954e-06 -0.0065735576 0 12775700 -0.0065735611 -0.0065735611 -4.7706292e-07 2.8996268e-07 -7.0974546e-07 -1.011406e-06 -0.0065735611 0 12775800 -0.0065735645 -0.0065735645 -4.7438975e-07 2.8656849e-07 -7.0375457e-07 -1.0059832e-06 -0.0065735645 0 12775900 -0.0065735679 -0.0065735679 -4.7174998e-07 2.8323787e-07 -6.978625e-07 -1.0006253e-06 -0.0065735679 0 12776000 -0.0065735712 -0.0065735712 -4.6914286e-07 2.7996943e-07 -6.9206711e-07 -9.9533089e-07 -0.0065735712 0 12776100 -0.0065735746 -0.0065735746 -4.6656761e-07 2.7676187e-07 -6.8636631e-07 -9.9009838e-07 -0.0065735746 0 12776200 -0.0065735779 -0.0065735779 -4.6402354e-07 2.7361383e-07 -6.8075807e-07 -9.8492637e-07 -0.0065735779 0 12776300 -0.0065735813 -0.0065735813 -4.6150992e-07 2.7052409e-07 -6.7524041e-07 -9.7981344e-07 -0.0065735813 0 12776400 -0.0065735846 -0.0065735846 -4.5902609e-07 2.6749137e-07 -6.6981137e-07 -9.7475826e-07 -0.0065735846 0 12776500 -0.0065735879 -0.0065735879 -4.5657139e-07 2.6451444e-07 -6.6446907e-07 -9.6975953e-07 -0.0065735879 0 12776600 -0.0065735911 -0.0065735911 -4.5414519e-07 2.6159211e-07 -6.5921166e-07 -9.6481603e-07 -0.0065735911 0 12776700 -0.0065735944 -0.0065735944 -4.5174688e-07 2.5872322e-07 -6.5403733e-07 -9.5992652e-07 -0.0065735944 0 12776800 -0.0065735976 -0.0065735976 -4.4937586e-07 2.559066e-07 -6.4894434e-07 -9.5508984e-07 -0.0065735976 0 12776900 -0.0065736008 -0.0065736008 -4.4703155e-07 2.5314114e-07 -6.4393094e-07 -9.5030486e-07 -0.0065736008 0 12776958 -0.0065736027 -0.0065736027 -4.4568388e-07 2.5156019e-07 -6.4105898e-07 -9.4755284e-07 -0.0065736027 0 Loop time of 44.0664 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657312989009 -0.00657360266518 -0.00657360269722 Force two-norm initial, final = 2.65912e-05 5.66045e-06 Force max component initial, final = 1.96029e-05 1.13421e-06 Final line search alpha, max atom move = 1 1.13421e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.942 | 39.942 | 39.942 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96781 | 0.96781 | 0.96781 | 0.0 | 2.20 Output | 0.003454 | 0.003454 | 0.003454 | 0.0 | 0.01 Modify | 0.043402 | 0.043402 | 0.043402 | 0.0 | 0.10 Other | | 3.11 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12776958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12776958 -0.0065742477 -0.0065742477 -0.00086461726 -0.0049987559 0.0049815955 -0.0025766914 -0.0065742477 0 12777000 -0.0065742526 -0.0065742526 -2.4236831e-06 -0.00038833242 0.00045346309 -7.2401722e-05 -0.0065742526 0 12777100 -0.0065742566 -0.0065742566 -5.3638005e-07 -1.2619792e-06 8.7012916e-07 -1.2172901e-06 -0.0065742566 0 12777200 -0.0065742605 -0.0065742605 -5.3223227e-07 -1.0466775e-07 -3.1497672e-07 -1.1770524e-06 -0.0065742605 0 12777300 -0.0065742644 -0.0065742644 -5.2750906e-07 -1.010871e-07 -3.1476001e-07 -1.1666801e-06 -0.0065742644 0 12777400 -0.0065742683 -0.0065742683 -5.2291285e-07 -1.0078541e-07 -3.1135373e-07 -1.1565994e-06 -0.0065742683 0 12777500 -0.0065742721 -0.0065742721 -5.1843996e-07 -1.0050399e-07 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-0.0065744426 0 12782900 -0.0065744454 -0.0065744454 -3.7376912e-07 -8.9375373e-08 -1.9989745e-07 -8.3203453e-07 -0.0065744454 0 12783000 -0.0065744482 -0.0065744482 -3.7203519e-07 -8.9162634e-08 -1.9869409e-07 -8.2824886e-07 -0.0065744482 0 12783100 -0.0065744509 -0.0065744509 -3.7031979e-07 -8.894915e-08 -1.9750786e-07 -8.2450236e-07 -0.0065744509 0 12783200 -0.0065744537 -0.0065744537 -3.6862251e-07 -8.8734977e-08 -1.963384e-07 -8.2079417e-07 -0.0065744537 0 12783300 -0.0065744564 -0.0065744564 -3.6694293e-07 -8.8520099e-08 -1.9518531e-07 -8.171234e-07 -0.0065744564 0 12783400 -0.0065744591 -0.0065744591 -3.6528067e-07 -8.8304568e-08 -1.9404823e-07 -8.1348922e-07 -0.0065744591 0 12783500 -0.0065744618 -0.0065744618 -3.6363535e-07 -8.8088401e-08 -1.9292681e-07 -8.0989083e-07 -0.0065744618 0 12783600 -0.0065744645 -0.0065744645 -3.620066e-07 -8.7871632e-08 -1.9182071e-07 -8.0632746e-07 -0.0065744645 0 12783700 -0.0065744672 -0.0065744672 -3.6039407e-07 -8.7654281e-08 -1.9072959e-07 -8.0279836e-07 -0.0065744672 0 12783800 -0.0065744699 -0.0065744699 -3.5879743e-07 -8.7436377e-08 -1.8965311e-07 -7.993028e-07 -0.0065744699 0 12783900 -0.0065744725 -0.0065744725 -3.5721635e-07 -8.7217951e-08 -1.8859098e-07 -7.9584011e-07 -0.0065744725 0 12784000 -0.0065744752 -0.0065744752 -3.5565048e-07 -8.6999e-08 -1.8754286e-07 -7.9240958e-07 -0.0065744752 0 12784100 -0.0065744778 -0.0065744778 -3.5409957e-07 -8.6779617e-08 -1.8650848e-07 -7.8901061e-07 -0.0065744778 0 12784200 -0.0065744804 -0.0065744804 -3.5256328e-07 -8.6559775e-08 -1.8548753e-07 -7.8564255e-07 -0.0065744804 0 12784300 -0.006574483 -0.006574483 -3.5104134e-07 -8.6339508e-08 -1.8447972e-07 -7.8230479e-07 -0.006574483 0 12784400 -0.0065744856 -0.0065744856 -3.4953346e-07 -8.6118849e-08 -1.8348478e-07 -7.7899676e-07 -0.0065744856 0 12784500 -0.0065744882 -0.0065744882 -3.480394e-07 -8.5897831e-08 -1.8250246e-07 -7.757179e-07 -0.0065744882 0 12784600 -0.0065744908 -0.0065744908 -3.4655887e-07 -8.5676477e-08 -1.8153247e-07 -7.7246766e-07 -0.0065744908 0 12784700 -0.0065744934 -0.0065744934 -3.4509163e-07 -8.5454811e-08 -1.8057457e-07 -7.6924552e-07 -0.0065744934 0 12784800 -0.006574496 -0.006574496 -3.4363744e-07 -8.5232866e-08 -1.7962851e-07 -7.6605094e-07 -0.006574496 0 12784900 -0.0065744985 -0.0065744985 -3.4219605e-07 -8.5010658e-08 -1.7869403e-07 -7.6288347e-07 -0.0065744985 0 12785000 -0.006574501 -0.006574501 -3.4076725e-07 -8.4788224e-08 -1.7777092e-07 -7.597426e-07 -0.006574501 0 12785100 -0.0065745036 -0.0065745036 -3.393508e-07 -8.4565579e-08 -1.7685893e-07 -7.5662788e-07 -0.0065745036 0 12785200 -0.0065745061 -0.0065745061 -3.379465e-07 -8.4342761e-08 -1.7595787e-07 -7.5353888e-07 -0.0065745061 0 12785300 -0.0065745086 -0.0065745086 -3.3655412e-07 -8.4119782e-08 -1.7506747e-07 -7.5047512e-07 -0.0065745086 0 12785400 -0.0065745111 -0.0065745111 -3.3517348e-07 -8.3896672e-08 -1.7418756e-07 -7.4743621e-07 -0.0065745111 0 12785500 -0.0065745136 -0.0065745136 -3.3380437e-07 -8.3673457e-08 -1.7331792e-07 -7.4442172e-07 -0.0065745136 0 12785600 -0.0065745161 -0.0065745161 -3.3244659e-07 -8.3450157e-08 -1.7245835e-07 -7.4143127e-07 -0.0065745161 0 12785700 -0.0065745185 -0.0065745185 -3.3109997e-07 -8.3226798e-08 -1.7160865e-07 -7.3846447e-07 -0.0065745185 0 12785800 -0.006574521 -0.006574521 -3.2976432e-07 -8.30034e-08 -1.7076863e-07 -7.3552094e-07 -0.006574521 0 12785900 -0.0065745235 -0.0065745235 -3.2843946e-07 -8.2779986e-08 -1.699381e-07 -7.3260031e-07 -0.0065745235 0 12786000 -0.0065745259 -0.0065745259 -3.2712523e-07 -8.2556578e-08 -1.6911688e-07 -7.2970224e-07 -0.0065745259 0 12786100 -0.0065745283 -0.0065745283 -3.2582146e-07 -8.2333203e-08 -1.683048e-07 -7.2682637e-07 -0.0065745283 0 12786200 -0.0065745307 -0.0065745307 -3.2452799e-07 -8.2109882e-08 -1.6750168e-07 -7.2397239e-07 -0.0065745307 0 12786300 -0.0065745332 -0.0065745332 -3.2324464e-07 -8.1886622e-08 -1.6670735e-07 -7.2113994e-07 -0.0065745332 0 12786400 -0.0065745356 -0.0065745356 -3.2197128e-07 -8.1663461e-08 -1.6592164e-07 -7.1832874e-07 -0.0065745356 0 12786500 -0.006574538 -0.006574538 -3.2070777e-07 -8.1440412e-08 -1.6514441e-07 -7.1553847e-07 -0.006574538 0 12786600 -0.0065745403 -0.0065745403 -3.1945392e-07 -8.1217486e-08 -1.6437548e-07 -7.127688e-07 -0.0065745403 0 12786700 -0.0065745427 -0.0065745427 -3.1820963e-07 -8.0994712e-08 -1.6361472e-07 -7.1001946e-07 -0.0065745427 0 12786800 -0.0065745451 -0.0065745451 -3.1697474e-07 -8.0772104e-08 -1.6286195e-07 -7.0729017e-07 -0.0065745451 0 12786900 -0.0065745474 -0.0065745474 -3.1574913e-07 -8.0549682e-08 -1.6211706e-07 -7.0458065e-07 -0.0065745474 0 12786958 -0.0065745488 -0.0065745488 -3.1504247e-07 -8.0420771e-08 -1.6168857e-07 -7.0301807e-07 -0.0065745488 0 Loop time of 43.8822 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657424768412 -0.00657454877988 -0.00657454880336 Force two-norm initial, final = 2.08012e-05 4.84578e-06 Force max component initial, final = 1.31879e-05 9.29491e-07 Final line search alpha, max atom move = 1 9.29491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9186 | 0.9186 | 0.9186 | 0.0 | 2.09 Output | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.05 Modify | 0.067925 | 0.067925 | 0.067925 | 0.0 | 0.15 Other | | 3.353 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12786958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12786958 -0.0065740602 -0.0065740602 0.00064608587 -0.0054914838 0.005478105 0.0019516364 -0.0065740602 0 12787000 -0.0065740649 -0.0065740649 1.2439449e-06 -0.00048929451 0.00044062387 5.2402474e-05 -0.0065740649 0 12787100 -0.0065740672 -0.0065740672 -2.8953719e-07 -1.4205886e-06 1.2055528e-06 -6.5357579e-07 -0.0065740672 0 12787200 -0.0065740694 -0.0065740694 -2.8881366e-07 -1.0900511e-07 -9.468454e-08 -6.6275131e-07 -0.0065740694 0 12787300 -0.0065740715 -0.0065740715 -2.8753615e-07 -1.0936062e-07 -9.432504e-08 -6.5892278e-07 -0.0065740715 0 12787400 -0.0065740737 -0.0065740737 -2.8628711e-07 -1.1325828e-07 -9.0380036e-08 -6.5522302e-07 -0.0065740737 0 12787500 -0.0065740759 -0.0065740759 -2.8506646e-07 -1.1703523e-07 -8.6547769e-08 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-0.0065742397 0 12796500 -0.0065742412 -0.0065742412 -2.150148e-07 -2.0133417e-07 2.6161693e-08 -4.6987192e-07 -0.0065742412 0 12796600 -0.0065742428 -0.0065742428 -2.144157e-07 -2.0111457e-07 2.635969e-08 -4.6849221e-07 -0.0065742428 0 12796700 -0.0065742444 -0.0065742444 -2.1381905e-07 -2.0088782e-07 2.6550299e-08 -4.6711962e-07 -0.0065742444 0 12796800 -0.006574246 -0.006574246 -2.1322482e-07 -2.0065412e-07 2.6733729e-08 -4.6575407e-07 -0.006574246 0 12796900 -0.0065742476 -0.0065742476 -2.1263301e-07 -2.0041375e-07 2.6910203e-08 -4.643955e-07 -0.0065742476 0 12796958 -0.0065742485 -0.0065742485 -2.1229087e-07 -2.0027137e-07 2.7009448e-08 -4.6361068e-07 -0.0065742485 0 Loop time of 43.8032 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657406020659 -0.00657424847697 -0.00657424849269 Force two-norm initial, final = 2.16198e-05 3.96429e-06 Force max component initial, final = 1.44866e-05 7.36659e-07 Final line search alpha, max atom move = 1 7.36659e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.077 | 1.077 | 1.077 | 0.0 | 2.46 Output | 0.0034728 | 0.0034728 | 0.0034728 | 0.0 | 0.01 Modify | 0.031311 | 0.031311 | 0.031311 | 0.0 | 0.07 Other | | 3.303 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12796958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12796958 -0.0065731239 -0.0065731239 0.0014623369 -0.0064010985 0.0055277719 0.0052603372 -0.0065731239 0 12797000 -0.0065731303 -0.0065731303 3.1387077e-06 -0.0005751808 0.00043294808 0.00015164885 -0.0065731303 0 12797100 -0.0065731325 -0.0065731325 -2.1809983e-07 -2.7401979e-07 3.410743e-07 -7.2135401e-07 -0.0065731325 0 12797200 -0.0065731346 -0.0065731346 -2.1396674e-07 1.1411221e-06 -1.0416239e-06 -7.4139845e-07 -0.0065731346 0 12797300 -0.0065731366 -0.0065731366 -2.0971545e-07 1.1078424e-06 -1.0136167e-06 -7.2337203e-07 -0.0065731366 0 12797400 -0.0065731386 -0.0065731386 -2.0573251e-07 1.0715988e-06 -9.8248888e-07 -7.063075e-07 -0.0065731386 0 12797500 -0.0065731406 -0.0065731406 -2.0200154e-07 1.0363996e-06 -9.5233211e-07 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-0.0065732547 0 12806500 -0.0065732557 -0.0065732557 -1.3611853e-07 -7.6299215e-08 -2.72479e-08 -3.0480849e-07 -0.0065732557 0 12806600 -0.0065732568 -0.0065732568 -1.3589565e-07 -7.8995598e-08 -2.4955944e-08 -3.0373541e-07 -0.0065732568 0 12806700 -0.0065732578 -0.0065732578 -1.3567254e-07 -8.1619329e-08 -2.272175e-08 -3.0267655e-07 -0.0065732578 0 12806800 -0.0065732588 -0.0065732588 -1.354492e-07 -8.4172361e-08 -2.0543761e-08 -3.0163149e-07 -0.0065732588 0 12806900 -0.0065732598 -0.0065732598 -1.3522562e-07 -8.6656583e-08 -1.842046e-08 -3.0059982e-07 -0.0065732598 0 12806958 -0.0065732604 -0.0065732604 -1.3509584e-07 -8.8066637e-08 -1.7213429e-08 -3.0000746e-07 -0.0065732604 0 Loop time of 44.0007 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657312385935 -0.00657326039018 -0.00657326040032 Force two-norm initial, final = 2.66967e-05 3.18402e-06 Force max component initial, final = 1.68865e-05 5.97699e-07 Final line search alpha, max atom move = 1 5.97699e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.151 | 1.151 | 1.151 | 0.0 | 2.62 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.28 Other | | 3.407 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12806958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12806958 -0.006571657 -0.006571657 0.0021164176 -0.0057136637 0.0052397388 0.0068231776 -0.006571657 0 12807000 -0.0065716637 -0.0065716637 4.6284123e-06 -0.00054534852 0.00037348005 0.00018575371 -0.0065716637 0 12807100 -0.0065716665 -0.0065716665 -1.7064985e-07 1.7548159e-06 -1.1661508e-06 -1.1006147e-06 -0.0065716665 0 12807200 -0.0065716691 -0.0065716691 -1.6263067e-07 3.0036256e-06 -2.3923137e-06 -1.0992039e-06 -0.0065716691 0 12807300 -0.0065716716 -0.0065716716 -1.5518991e-07 2.9202547e-06 -2.3254005e-06 -1.0604239e-06 -0.0065716716 0 12807400 -0.006571674 -0.006571674 -1.482985e-07 2.8357776e-06 -2.2569443e-06 -1.0237288e-06 -0.006571674 0 12807500 -0.0065716764 -0.0065716764 -1.4191865e-07 2.7538389e-06 -2.1907155e-06 -9.8887932e-07 -0.0065716764 0 12807600 -0.0065716786 -0.0065716786 -1.3601529e-07 2.6743672e-06 -2.1266427e-06 -9.5577038e-07 -0.0065716786 0 12807700 -0.0065716808 -0.0065716808 -1.3055568e-07 2.5972834e-06 -2.0646468e-06 -9.2430371e-07 -0.0065716808 0 12807800 -0.0065716829 -0.0065716829 -1.2550926e-07 2.5225109e-06 -2.0046517e-06 -8.9438701e-07 -0.0065716829 0 12807900 -0.006571685 -0.006571685 -1.2084751e-07 2.4499757e-06 -1.9465847e-06 -8.6593348e-07 -0.006571685 0 12808000 -0.0065716869 -0.0065716869 -1.1654384e-07 2.3796063e-06 -1.8903762e-06 -8.3886163e-07 -0.0065716869 0 12808100 -0.0065716889 -0.0065716889 -1.125734e-07 2.3113336e-06 -1.835959e-06 -8.1309476e-07 -0.0065716889 0 12808200 -0.0065716907 -0.0065716907 -1.0891302e-07 2.2450908e-06 -1.7832691e-06 -7.8856082e-07 -0.0065716907 0 12808300 -0.0065716925 -0.0065716925 -1.0554109e-07 2.1808135e-06 -1.7322447e-06 -7.6519205e-07 -0.0065716925 0 12808400 -0.0065716942 -0.0065716942 -1.0243745e-07 2.1184392e-06 -1.6828268e-06 -7.4292468e-07 -0.0065716942 0 12808500 -0.0065716959 -0.0065716959 -9.958325e-08 2.0579077e-06 -1.6349587e-06 -7.2169874e-07 -0.0065716959 0 12808600 -0.0065716976 -0.0065716976 -9.6960961e-08 1.9991606e-06 -1.5885857e-06 -7.0145781e-07 -0.0065716976 0 12808700 -0.0065716992 -0.0065716992 -9.4554189e-08 1.9421417e-06 -1.5436555e-06 -6.8214877e-07 -0.0065716992 0 12808800 -0.0065717007 -0.0065717007 -9.2347666e-08 1.8867964e-06 -1.5001178e-06 -6.6372165e-07 -0.0065717007 0 12808900 -0.0065717023 -0.0065717023 -9.0327143e-08 1.8330722e-06 -1.4579243e-06 -6.4612937e-07 -0.0065717023 0 12809000 -0.0065717037 -0.0065717037 -8.8479309e-08 1.7809181e-06 -1.4170284e-06 -6.2932757e-07 -0.0065717037 0 12809100 -0.0065717052 -0.0065717052 -8.6791794e-08 1.7302848e-06 -1.3773856e-06 -6.1327454e-07 -0.0065717052 0 12809200 -0.0065717066 -0.0065717066 -8.525302e-08 1.6811248e-06 -1.3389529e-06 -5.9793092e-07 -0.0065717066 0 12809300 -0.006571708 -0.006571708 -8.385222e-08 1.633392e-06 -1.301689e-06 -5.8325965e-07 -0.006571708 0 12809400 -0.0065717093 -0.0065717093 -8.2579334e-08 1.5870419e-06 -1.2655542e-06 -5.6922577e-07 -0.0065717093 0 12809500 -0.0065717106 -0.0065717106 -8.1424994e-08 1.5420315e-06 -1.2305101e-06 -5.5579636e-07 -0.0065717106 0 12809600 -0.0065717119 -0.0065717119 -8.0380477e-08 1.4983191e-06 -1.1965202e-06 -5.4294037e-07 -0.0065717119 0 12809700 -0.0065717132 -0.0065717132 -7.943763e-08 1.4558644e-06 -1.1635488e-06 -5.3062847e-07 -0.0065717132 0 12809800 -0.0065717144 -0.0065717144 -7.8588875e-08 1.4146285e-06 -1.1315621e-06 -5.1883304e-07 -0.0065717144 0 12809900 -0.0065717157 -0.0065717157 -7.7827136e-08 1.3745737e-06 -1.1005271e-06 -5.0752799e-07 -0.0065717157 0 12810000 -0.0065717169 -0.0065717169 -7.7145838e-08 1.3356635e-06 -1.0704123e-06 -4.9668872e-07 -0.0065717169 0 12810100 -0.006571718 -0.006571718 -7.6538827e-08 1.2978627e-06 -1.0411872e-06 -4.8629195e-07 -0.006571718 0 12810200 -0.0065717192 -0.0065717192 -7.6000408e-08 1.2611371e-06 -1.0128226e-06 -4.7631577e-07 -0.0065717192 0 12810300 -0.0065717203 -0.0065717203 -7.5525246e-08 1.2254537e-06 -9.8529006e-07 -4.6673942e-07 -0.0065717203 0 12810400 -0.0065717214 -0.0065717214 -7.510839e-08 1.1907806e-06 -9.585625e-07 -4.5754333e-07 -0.0065717214 0 12810500 -0.0065717225 -0.0065717225 -7.4745224e-08 1.1570869e-06 -9.3261363e-07 -4.4870897e-07 -0.0065717225 0 12810600 -0.0065717236 -0.0065717236 -7.4431466e-08 1.1243427e-06 -9.0741819e-07 -4.4021887e-07 -0.0065717236 0 12810700 -0.0065717247 -0.0065717247 -7.4163108e-08 1.0925189e-06 -8.8295178e-07 -4.3205647e-07 -0.0065717247 0 12810800 -0.0065717257 -0.0065717257 -7.3936435e-08 1.0615877e-06 -8.5919088e-07 -4.2420611e-07 -0.0065717257 0 12810900 -0.0065717267 -0.0065717267 -7.3748002e-08 1.0315218e-06 -8.3611283e-07 -4.1665301e-07 -0.0065717267 0 12811000 -0.0065717277 -0.0065717277 -7.3594583e-08 1.0022951e-06 -8.1369575e-07 -4.0938314e-07 -0.0065717277 0 12811100 -0.0065717287 -0.0065717287 -7.3473198e-08 9.738822e-07 -7.9191853e-07 -4.0238326e-07 -0.0065717287 0 12811200 -0.0065717297 -0.0065717297 -7.3381062e-08 9.4625844e-07 -7.7076083e-07 -3.9564079e-07 -0.0065717297 0 12811300 -0.0065717307 -0.0065717307 -7.3315603e-08 9.1940005e-07 -7.5020299e-07 -3.8914387e-07 -0.0065717307 0 12811400 -0.0065717317 -0.0065717317 -7.3274413e-08 8.9328402e-07 -7.3022605e-07 -3.8288122e-07 -0.0065717317 0 12811500 -0.0065717326 -0.0065717326 -7.3255275e-08 8.6788804e-07 -7.108117e-07 -3.7684216e-07 -0.0065717326 0 12811600 -0.0065717336 -0.0065717336 -7.3256133e-08 8.4319049e-07 -6.919423e-07 -3.7101659e-07 -0.0065717336 0 12811700 -0.0065717345 -0.0065717345 -7.3275062e-08 8.191705e-07 -6.7360076e-07 -3.6539492e-07 -0.0065717345 0 12811800 -0.0065717354 -0.0065717354 -7.3310285e-08 7.9580782e-07 -6.5577063e-07 -3.5996804e-07 -0.0065717354 0 12811900 -0.0065717364 -0.0065717364 -7.3360152e-08 7.7308285e-07 -6.3843599e-07 -3.5472732e-07 -0.0065717364 0 12812000 -0.0065717373 -0.0065717373 -7.3423146e-08 7.5097661e-07 -6.2158147e-07 -3.4966457e-07 -0.0065717373 0 12812100 -0.0065717382 -0.0065717382 -7.3497853e-08 7.2947073e-07 -6.0519224e-07 -3.4477205e-07 -0.0065717382 0 12812200 -0.006571739 -0.006571739 -7.3582955e-08 7.0854742e-07 -5.8925395e-07 -3.4004233e-07 -0.006571739 0 12812300 -0.0065717399 -0.0065717399 -7.3677262e-08 6.8818942e-07 -5.7375276e-07 -3.3546844e-07 -0.0065717399 0 12812400 -0.0065717408 -0.0065717408 -7.3779639e-08 6.6838005e-07 -5.5867526e-07 -3.3104371e-07 -0.0065717408 0 12812500 -0.0065717417 -0.0065717417 -7.3889056e-08 6.4910315e-07 -5.4400852e-07 -3.267618e-07 -0.0065717417 0 12812600 -0.0065717425 -0.0065717425 -7.4004555e-08 6.3034304e-07 -5.2974002e-07 -3.2261669e-07 -0.0065717425 0 12812700 -0.0065717434 -0.0065717434 -7.4125272e-08 6.1208456e-07 -5.1585769e-07 -3.1860269e-07 -0.0065717434 0 12812800 -0.0065717442 -0.0065717442 -7.4250383e-08 5.9431301e-07 -5.0234983e-07 -3.1471433e-07 -0.0065717442 0 12812900 -0.006571745 -0.006571745 -7.4379138e-08 5.7701416e-07 -4.8920513e-07 -3.1094644e-07 -0.006571745 0 12813000 -0.0065717459 -0.0065717459 -7.4510868e-08 5.601742e-07 -4.7641269e-07 -3.0729412e-07 -0.0065717459 0 12813100 -0.0065717467 -0.0065717467 -7.4644909e-08 5.437798e-07 -4.6396191e-07 -3.0375262e-07 -0.0065717467 0 12813200 -0.0065717475 -0.0065717475 -7.4780718e-08 5.2781797e-07 -4.5184258e-07 -3.0031754e-07 -0.0065717475 0 12813300 -0.0065717483 -0.0065717483 -7.4917736e-08 5.122762e-07 -4.4004482e-07 -2.9698458e-07 -0.0065717483 0 12813400 -0.0065717491 -0.0065717491 -7.505548e-08 4.971423e-07 -4.2855905e-07 -2.9374969e-07 -0.0065717491 0 12813500 -0.0065717499 -0.0065717499 -7.5193518e-08 4.8240451e-07 -4.1737602e-07 -2.9060904e-07 -0.0065717499 0 12813600 -0.0065717507 -0.0065717507 -7.5331426e-08 4.6805141e-07 -4.0648678e-07 -2.875589e-07 -0.0065717507 0 12813700 -0.0065717515 -0.0065717515 -7.5468841e-08 4.5407193e-07 -3.9588268e-07 -2.8459578e-07 -0.0065717515 0 12813800 -0.0065717523 -0.0065717523 -7.5605421e-08 4.4045535e-07 -3.855553e-07 -2.8171631e-07 -0.0065717523 0 12813900 -0.0065717531 -0.0065717531 -7.5740861e-08 4.2719128e-07 -3.7549655e-07 -2.7891731e-07 -0.0065717531 0 12814000 -0.0065717538 -0.0065717538 -7.5874881e-08 4.1426964e-07 -3.6569856e-07 -2.7619572e-07 -0.0065717538 0 12814100 -0.0065717546 -0.0065717546 -7.600723e-08 4.0168066e-07 -3.5615374e-07 -2.7354861e-07 -0.0065717546 0 12814200 -0.0065717554 -0.0065717554 -7.6137681e-08 3.8941489e-07 -3.4685472e-07 -2.7097321e-07 -0.0065717554 0 12814300 -0.0065717561 -0.0065717561 -7.6266034e-08 3.7746312e-07 -3.3779438e-07 -2.6846685e-07 -0.0065717561 0 12814400 -0.0065717569 -0.0065717569 -7.6392103e-08 3.6581649e-07 -3.2896581e-07 -2.6602699e-07 -0.0065717569 0 12814500 -0.0065717577 -0.0065717577 -7.6515716e-08 3.5446635e-07 -3.2036232e-07 -2.6365118e-07 -0.0065717577 0 12814600 -0.0065717584 -0.0065717584 -7.6636745e-08 3.4340434e-07 -3.1197745e-07 -2.6133712e-07 -0.0065717584 0 12814700 -0.0065717592 -0.0065717592 -7.6755057e-08 3.3262235e-07 -3.0380494e-07 -2.5908259e-07 -0.0065717592 0 12814800 -0.0065717599 -0.0065717599 -7.6870532e-08 3.2211252e-07 -2.958387e-07 -2.5688542e-07 -0.0065717599 0 12814900 -0.0065717606 -0.0065717606 -7.698307e-08 3.1186723e-07 -2.8807285e-07 -2.547436e-07 -0.0065717606 0 12815000 -0.0065717614 -0.0065717614 -7.7092598e-08 3.0187907e-07 -2.8050169e-07 -2.5265518e-07 -0.0065717614 0 12815100 -0.0065717621 -0.0065717621 -7.7199042e-08 2.9214087e-07 -2.7311971e-07 -2.5061828e-07 -0.0065717621 0 12815200 -0.0065717628 -0.0065717628 -7.7302334e-08 2.8264568e-07 -2.6592155e-07 -2.4863113e-07 -0.0065717628 0 12815300 -0.0065717636 -0.0065717636 -7.7402429e-08 2.7338674e-07 -2.5890204e-07 -2.4669198e-07 -0.0065717636 0 12815400 -0.0065717643 -0.0065717643 -7.7499282e-08 2.6435752e-07 -2.5205614e-07 -2.4479922e-07 -0.0065717643 0 12815500 -0.006571765 -0.006571765 -7.759286e-08 2.5555166e-07 -2.4537899e-07 -2.4295126e-07 -0.006571765 0 12815600 -0.0065717657 -0.0065717657 -7.7683145e-08 2.46963e-07 -2.3886586e-07 -2.4114657e-07 -0.0065717657 0 12815700 -0.0065717664 -0.0065717664 -7.7770111e-08 2.3858558e-07 -2.3251219e-07 -2.3938372e-07 -0.0065717664 0 12815800 -0.0065717671 -0.0065717671 -7.7853762e-08 2.3041358e-07 -2.2631354e-07 -2.3766133e-07 -0.0065717671 0 12815900 -0.0065717678 -0.0065717678 -7.7934079e-08 2.2244141e-07 -2.2026561e-07 -2.3597803e-07 -0.0065717678 0 12816000 -0.0065717685 -0.0065717685 -7.801108e-08 2.1466357e-07 -2.1436424e-07 -2.3433257e-07 -0.0065717685 0 12816100 -0.0065717692 -0.0065717692 -7.8084763e-08 2.0707479e-07 -2.0860537e-07 -2.3272371e-07 -0.0065717692 0 12816200 -0.0065717699 -0.0065717699 -7.8155134e-08 1.9966993e-07 -2.029851e-07 -2.3115024e-07 -0.0065717699 0 12816300 -0.0065717706 -0.0065717706 -7.8222221e-08 1.92444e-07 -1.9749962e-07 -2.2961104e-07 -0.0065717706 0 12816400 -0.0065717713 -0.0065717713 -7.8286037e-08 1.8539216e-07 -1.9214525e-07 -2.2810503e-07 -0.0065717713 0 12816500 -0.006571772 -0.006571772 -7.8346614e-08 1.7850971e-07 -1.869184e-07 -2.2663115e-07 -0.006571772 0 12816600 -0.0065717727 -0.0065717727 -7.840397e-08 1.717921e-07 -1.8181562e-07 -2.2518839e-07 -0.0065717727 0 12816700 -0.0065717734 -0.0065717734 -7.8458137e-08 1.652349e-07 -1.7683354e-07 -2.2377577e-07 -0.0065717734 0 12816800 -0.0065717741 -0.0065717741 -7.8509148e-08 1.588338e-07 -1.7196889e-07 -2.2239236e-07 -0.0065717741 0 12816900 -0.0065717748 -0.0065717748 -7.8557041e-08 1.5258467e-07 -1.6721853e-07 -2.2103726e-07 -0.0065717748 0 12816958 -0.0065717752 -0.0065717752 -7.8583406e-08 1.4902817e-07 -1.6451446e-07 -2.2026393e-07 -0.0065717752 0 Loop time of 44.0681 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006571657001 -0.00657177515078 -0.00657177515757 Force two-norm initial, final = 2.77712e-05 2.60466e-06 Force max component initial, final = 1.80013e-05 4.7582e-07 Final line search alpha, max atom move = 1 4.7582e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.854 | 39.854 | 39.854 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96331 | 0.96331 | 0.96331 | 0.0 | 2.19 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.071948 | 0.071948 | 0.071948 | 0.0 | 0.16 Other | | 3.155 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12816958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12816958 -0.0065700472 -0.0065700472 0.0023056281 -0.0050762928 0.0046116637 0.0073815134 -0.0065700472 0 12817000 -0.0065700535 -0.0065700535 5.1216623e-06 -0.00049393791 0.00031102434 0.00019827856 -0.0065700535 0 12817100 -0.0065700565 -0.0065700565 -7.8768447e-08 3.5054825e-06 -2.3524759e-06 -1.389312e-06 -0.0065700565 0 12817200 -0.0065700594 -0.0065700594 -7.0671683e-08 4.5546173e-06 -3.3937822e-06 -1.3728502e-06 -0.0065700594 0 12817300 -0.0065700621 -0.0065700621 -6.3560489e-08 4.4294219e-06 -3.2986048e-06 -1.3214986e-06 -0.0065700621 0 12817400 -0.0065700647 -0.0065700647 -5.7070967e-08 4.3049118e-06 -3.2032672e-06 -1.2728575e-06 -0.0065700647 0 12817500 -0.0065700672 -0.0065700672 -5.1156538e-08 4.1842492e-06 -3.1110869e-06 -1.2266319e-06 -0.0065700672 0 12817600 -0.0065700696 -0.0065700696 -4.5774958e-08 4.0673142e-06 -3.0219546e-06 -1.1826844e-06 -0.0065700696 0 12817700 -0.0065700719 -0.0065700719 -4.08869e-08 3.953982e-06 -2.9357559e-06 -1.1408867e-06 -0.0065700719 0 12817800 -0.0065700741 -0.0065700741 -3.645582e-08 3.8441321e-06 -2.8523814e-06 -1.1011183e-06 -0.0065700741 0 12817900 -0.0065700762 -0.0065700762 -3.2447702e-08 3.7376486e-06 -2.771726e-06 -1.0632657e-06 -0.0065700762 0 12818000 -0.0065700782 -0.0065700782 -2.8830917e-08 3.6344194e-06 -2.6936893e-06 -1.0272228e-06 -0.0065700782 0 12818100 -0.0065700802 -0.0065700802 -2.5576034e-08 3.5343367e-06 -2.6181752e-06 -9.9288963e-07 -0.0065700802 0 12818200 -0.0065700821 -0.0065700821 -2.2655712e-08 3.4372962e-06 -2.5450911e-06 -9.6017217e-07 -0.0065700821 0 12818300 -0.0065700839 -0.0065700839 -2.0044512e-08 3.3431975e-06 -2.4743488e-06 -9.2898219e-07 -0.0065700839 0 12818400 -0.0065700857 -0.0065700857 -1.7718777e-08 3.2519437e-06 -2.4058634e-06 -8.9923663e-07 -0.0065700857 0 12818500 -0.0065700874 -0.0065700874 -1.5656544e-08 3.1634413e-06 -2.3395534e-06 -8.7085749e-07 -0.0065700874 0 12818600 -0.006570089 -0.006570089 -1.3837368e-08 3.0776e-06 -2.2753408e-06 -8.4377129e-07 -0.006570089 0 12818700 -0.0065700906 -0.0065700906 -1.2242256e-08 2.9943328e-06 -2.2131507e-06 -8.179089e-07 -0.0065700906 0 12818800 -0.0065700921 -0.0065700921 -1.0853592e-08 2.9135557e-06 -2.1529111e-06 -7.9320535e-07 -0.0065700921 0 12818900 -0.0065700936 -0.0065700936 -9.6549632e-09 2.8351875e-06 -2.094553e-06 -7.6959939e-07 -0.0065700936 0 12819000 -0.006570095 -0.006570095 -8.6311556e-09 2.7591501e-06 -2.0380102e-06 -7.4703337e-07 -0.006570095 0 12819100 -0.0065700964 -0.0065700964 -7.7680359e-09 2.6853677e-06 -1.9832188e-06 -7.2545303e-07 -0.0065700964 0 12819200 -0.0065700978 -0.0065700978 -7.0524779e-09 2.6137675e-06 -1.9301177e-06 -7.048072e-07 -0.0065700978 0 12819300 -0.0065700991 -0.0065700991 -6.4722931e-09 2.544279e-06 -1.8786482e-06 -6.850477e-07 -0.0065700991 0 12819400 -0.0065701004 -0.0065701004 -6.0161843e-09 2.4768341e-06 -1.8287536e-06 -6.6612911e-07 -0.0065701004 0 12819500 -0.0065701016 -0.0065701016 -5.6736427e-09 2.4113674e-06 -1.7803797e-06 -6.4800858e-07 -0.0065701016 0 12819600 -0.0065701028 -0.0065701028 -5.4349548e-09 2.3478151e-06 -1.7334743e-06 -6.3064575e-07 -0.0065701028 0 12819700 -0.006570104 -0.006570104 -5.2910818e-09 2.2861163e-06 -1.687987e-06 -6.1400251e-07 -0.006570104 0 12819800 -0.0065701052 -0.0065701052 -5.2336536e-09 2.2262116e-06 -1.6438696e-06 -5.9804291e-07 -0.0065701052 0 12819900 -0.0065701063 -0.0065701063 -5.2549349e-09 2.1680438e-06 -1.6010756e-06 -5.8273303e-07 -0.0065701063 0 12820000 -0.0065701074 -0.0065701074 -5.3477184e-09 2.111558e-06 -1.5595603e-06 -5.6804085e-07 -0.0065701074 0 12820100 -0.0065701084 -0.0065701084 -5.5053602e-09 2.0567005e-06 -1.5192805e-06 -5.5393609e-07 -0.0065701084 0 12820200 -0.0065701095 -0.0065701095 -5.7216989e-09 2.00342e-06 -1.4801949e-06 -5.403902e-07 -0.0065701095 0 12820300 -0.0065701105 -0.0065701105 -5.9910229e-09 1.9516667e-06 -1.4422636e-06 -5.2737618e-07 -0.0065701105 0 12820400 -0.0065701115 -0.0065701115 -6.3080695e-09 1.9013924e-06 -1.4054481e-06 -5.148685e-07 -0.0065701115 0 12820500 -0.0065701124 -0.0065701124 -6.6679591e-09 1.8525506e-06 -1.3697114e-06 -5.0284306e-07 -0.0065701124 0 12820600 -0.0065701134 -0.0065701134 -7.0661693e-09 1.8050964e-06 -1.3350179e-06 -4.9127702e-07 -0.0065701134 0 12820700 -0.0065701143 -0.0065701143 -7.4985577e-09 1.7589864e-06 -1.3013333e-06 -4.8014882e-07 -0.0065701143 0 12820800 -0.0065701152 -0.0065701152 -7.9612602e-09 1.7141786e-06 -1.2686244e-06 -4.6943802e-07 -0.0065701152 0 12820900 -0.0065701161 -0.0065701161 -8.4507366e-09 1.6706324e-06 -1.2368593e-06 -4.5912529e-07 -0.0065701161 0 12821000 -0.006570117 -0.006570117 -8.9637132e-09 1.6283086e-06 -1.2060074e-06 -4.4919233e-07 -0.006570117 0 12821100 -0.0065701179 -0.0065701179 -9.4971831e-09 1.5871693e-06 -1.176039e-06 -4.3962181e-07 -0.0065701179 0 12821200 -0.0065701187 -0.0065701187 -1.0048358e-08 1.5471778e-06 -1.1469256e-06 -4.303973e-07 -0.0065701187 0 12821300 -0.0065701196 -0.0065701196 -1.0614679e-08 1.5082986e-06 -1.1186394e-06 -4.2150322e-07 -0.0065701196 0 12821400 -0.0065701204 -0.0065701204 -1.1193821e-08 1.4704975e-06 -1.0911542e-06 -4.1292485e-07 -0.0065701204 0 12821500 -0.0065701212 -0.0065701212 -1.1783596e-08 1.4337414e-06 -1.064444e-06 -4.0464817e-07 -0.0065701212 0 12821600 -0.006570122 -0.006570122 -1.2382036e-08 1.3979981e-06 -1.0384843e-06 -3.9665989e-07 -0.006570122 0 12821700 -0.0065701228 -0.0065701228 -1.2987332e-08 1.3632367e-06 -1.0132513e-06 -3.8894746e-07 -0.0065701228 0 12821800 -0.0065701235 -0.0065701235 -1.3597801e-08 1.3294272e-06 -9.8872175e-07 -3.8149887e-07 -0.0065701235 0 12821900 -0.0065701243 -0.0065701243 -1.4211942e-08 1.2965406e-06 -9.648736e-07 -3.7430281e-07 -0.0065701243 0 12822000 -0.006570125 -0.006570125 -1.4828354e-08 1.2645488e-06 -9.4168536e-07 -3.6734849e-07 -0.006570125 0 12822100 -0.0065701258 -0.0065701258 -1.5445772e-08 1.2334247e-06 -9.1913633e-07 -3.6062565e-07 -0.0065701258 0 12822200 -0.0065701265 -0.0065701265 -1.6063038e-08 1.203142e-06 -8.9720652e-07 -3.5412456e-07 -0.0065701265 0 12822300 -0.0065701272 -0.0065701272 -1.6679117e-08 1.1736753e-06 -8.7587664e-07 -3.4783599e-07 -0.0065701272 0 12822400 -0.0065701279 -0.0065701279 -1.7293041e-08 1.145e-06 -8.5512805e-07 -3.4175111e-07 -0.0065701279 0 12822500 -0.0065701286 -0.0065701286 -1.7903943e-08 1.1170924e-06 -8.3494273e-07 -3.3586154e-07 -0.0065701286 0 12822600 -0.0065701293 -0.0065701293 -1.8511049e-08 1.0899295e-06 -8.153033e-07 -3.3015931e-07 -0.0065701293 0 12822700 -0.00657013 -0.00657013 -1.9113669e-08 1.0634889e-06 -7.9619299e-07 -3.2463688e-07 -0.00657013 0 12822800 -0.0065701306 -0.0065701306 -1.9711156e-08 1.037749e-06 -7.7759553e-07 -3.1928698e-07 -0.0065701306 0 12822900 -0.0065701313 -0.0065701313 -2.0302945e-08 1.0126892e-06 -7.5949526e-07 -3.1410273e-07 -0.0065701313 0 12823000 -0.006570132 -0.006570132 -2.0888545e-08 9.8828899e-07 -7.4187703e-07 -3.0907759e-07 -0.006570132 0 12823100 -0.0065701326 -0.0065701326 -2.1467493e-08 9.6452902e-07 -7.2472617e-07 -3.0420533e-07 -0.0065701326 0 12823200 -0.0065701332 -0.0065701332 -2.2039395e-08 9.4139029e-07 -7.0802853e-07 -2.9947994e-07 -0.0065701332 0 12823300 -0.0065701339 -0.0065701339 -2.2603905e-08 9.188545e-07 -6.9177044e-07 -2.9489578e-07 -0.0065701339 0 12823400 -0.0065701345 -0.0065701345 -2.3160727e-08 8.9690389e-07 -6.7593866e-07 -2.9044741e-07 -0.0065701345 0 12823500 -0.0065701351 -0.0065701351 -2.3709578e-08 8.755213e-07 -6.6052038e-07 -2.8612966e-07 -0.0065701351 0 12823600 -0.0065701357 -0.0065701357 -2.4250241e-08 8.5469009e-07 -6.4550323e-07 -2.8193759e-07 -0.0065701357 0 12823700 -0.0065701364 -0.0065701364 -2.4782527e-08 8.3439416e-07 -6.3087526e-07 -2.7786648e-07 -0.0065701364 0 12823800 -0.006570137 -0.006570137 -2.530627e-08 8.1461791e-07 -6.1662489e-07 -2.7391183e-07 -0.006570137 0 12823900 -0.0065701376 -0.0065701376 -2.5821335e-08 7.9534624e-07 -6.0274092e-07 -2.7006933e-07 -0.0065701376 0 12824000 -0.0065701382 -0.0065701382 -2.6327626e-08 7.7656451e-07 -5.8921253e-07 -2.6633486e-07 -0.0065701382 0 12824100 -0.0065701387 -0.0065701387 -2.6825063e-08 7.5825856e-07 -5.7602924e-07 -2.6270451e-07 -0.0065701387 0 12824200 -0.0065701393 -0.0065701393 -2.7313574e-08 7.4041466e-07 -5.6318091e-07 -2.5917447e-07 -0.0065701393 0 12824300 -0.0065701399 -0.0065701399 -2.7793123e-08 7.2301952e-07 -5.5065774e-07 -2.5574115e-07 -0.0065701399 0 12824400 -0.0065701405 -0.0065701405 -2.82637e-08 7.0606025e-07 -5.3845022e-07 -2.5240113e-07 -0.0065701405 0 12824500 -0.0065701411 -0.0065701411 -2.8725295e-08 6.8952437e-07 -5.2654917e-07 -2.4915109e-07 -0.0065701411 0 12824600 -0.0065701416 -0.0065701416 -2.9177927e-08 6.733998e-07 -5.149457e-07 -2.4598788e-07 -0.0065701416 0 12824700 -0.0065701422 -0.0065701422 -2.9621621e-08 6.5767482e-07 -5.0363121e-07 -2.4290848e-07 -0.0065701422 0 12824800 -0.0065701427 -0.0065701427 -3.0056404e-08 6.4233808e-07 -4.9259734e-07 -2.3990995e-07 -0.0065701427 0 12824900 -0.0065701433 -0.0065701433 -3.0482344e-08 6.2737856e-07 -4.8183603e-07 -2.3698957e-07 -0.0065701433 0 12825000 -0.0065701438 -0.0065701438 -3.0899489e-08 6.1278563e-07 -4.7133948e-07 -2.3414462e-07 -0.0065701438 0 12825100 -0.0065701444 -0.0065701444 -3.1307914e-08 5.9854893e-07 -4.6110011e-07 -2.3137257e-07 -0.0065701444 0 12825200 -0.0065701449 -0.0065701449 -3.1707696e-08 5.8465847e-07 -4.5111061e-07 -2.2867095e-07 -0.0065701449 0 12825300 -0.0065701455 -0.0065701455 -3.2098917e-08 5.7110453e-07 -4.4136385e-07 -2.2603743e-07 -0.0065701455 0 12825400 -0.006570146 -0.006570146 -3.2481676e-08 5.5787771e-07 -4.3185299e-07 -2.2346974e-07 -0.006570146 0 12825500 -0.0065701465 -0.0065701465 -3.2856076e-08 5.4496885e-07 -4.2257136e-07 -2.2096573e-07 -0.0065701465 0 12825600 -0.0065701471 -0.0065701471 -3.3222198e-08 5.3236916e-07 -4.1351248e-07 -2.1852327e-07 -0.0065701471 0 12825700 -0.0065701476 -0.0065701476 -3.3580181e-08 5.2007003e-07 -4.0467015e-07 -2.1614042e-07 -0.0065701476 0 12825800 -0.0065701481 -0.0065701481 -3.3930113e-08 5.0806316e-07 -3.9603829e-07 -2.1381521e-07 -0.0065701481 0 12825900 -0.0065701486 -0.0065701486 -3.4272105e-08 4.963405e-07 -3.8761101e-07 -2.115458e-07 -0.0065701486 0 12826000 -0.0065701491 -0.0065701491 -3.4606303e-08 4.8489419e-07 -3.7938267e-07 -2.0933043e-07 -0.0065701491 0 12826100 -0.0065701496 -0.0065701496 -3.4932794e-08 4.7371671e-07 -3.7134772e-07 -2.0716738e-07 -0.0065701496 0 12826200 -0.0065701501 -0.0065701501 -3.5251721e-08 4.6280066e-07 -3.6350082e-07 -2.0505501e-07 -0.0065701501 0 12826300 -0.0065701507 -0.0065701507 -3.556321e-08 4.5213893e-07 -3.5583682e-07 -2.0299174e-07 -0.0065701507 0 12826400 -0.0065701512 -0.0065701512 -3.5867367e-08 4.4172461e-07 -3.4835066e-07 -2.0097605e-07 -0.0065701512 0 12826500 -0.0065701517 -0.0065701517 -3.6164337e-08 4.3155097e-07 -3.4103751e-07 -1.9900647e-07 -0.0065701517 0 12826600 -0.0065701522 -0.0065701522 -3.6454228e-08 4.2161152e-07 -3.3389263e-07 -1.9708158e-07 -0.0065701522 0 12826700 -0.0065701527 -0.0065701527 -3.673718e-08 4.1189994e-07 -3.2691145e-07 -1.9520004e-07 -0.0065701527 0 12826800 -0.0065701531 -0.0065701531 -3.7013316e-08 4.024101e-07 -3.2008952e-07 -1.9336052e-07 -0.0065701531 0 12826900 -0.0065701536 -0.0065701536 -3.7282761e-08 3.9313606e-07 -3.1342256e-07 -1.9156178e-07 -0.0065701536 0 12826958 -0.0065701539 -0.0065701539 -3.7436025e-08 3.8785372e-07 -3.0962508e-07 -1.9053671e-07 -0.0065701539 0 Loop time of 43.8475 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657004721423 -0.00657015391044 -0.00657015391531 Force two-norm initial, final = 2.71749e-05 2.20717e-06 Force max component initial, final = 1.94766e-05 4.00234e-07 Final line search alpha, max atom move = 1 4.00234e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.597 | 39.597 | 39.597 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83221 | 0.83221 | 0.83221 | 0.0 | 1.90 Output | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.01 Modify | 0.047531 | 0.047531 | 0.047531 | 0.0 | 0.11 Other | | 3.367 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12826958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12826958 -0.0065683359 -0.0065683359 0.0024809679 -0.0038357938 0.0038424614 0.0074362362 -0.0065683359 0 12827000 -0.0065683411 -0.0065683411 5.6468507e-06 -0.00040329503 0.0002264447 0.00019379088 -0.0065683411 0 12827100 -0.0065683438 -0.0065683438 3.2751992e-08 4.5329381e-06 -2.9931298e-06 -1.4415523e-06 -0.0065683438 0 12827200 -0.0065683464 -0.0065683464 3.7869598e-08 5.3138333e-06 -3.7737139e-06 -1.4265106e-06 -0.0065683464 0 12827300 -0.0065683489 -0.0065683489 4.1944625e-08 5.1697862e-06 -3.6693611e-06 -1.3745913e-06 -0.0065683489 0 12827400 -0.0065683512 -0.0065683512 4.552748e-08 5.0277392e-06 -3.565846e-06 -1.3253107e-06 -0.0065683512 0 12827500 -0.0065683535 -0.0065683535 4.8659072e-08 4.8901259e-06 -3.4657536e-06 -1.2783951e-06 -0.0065683535 0 12827600 -0.0065683557 -0.0065683557 5.1375758e-08 4.7568023e-06 -3.3689626e-06 -1.2337125e-06 -0.0065683557 0 12827700 -0.0065683578 -0.0065683578 5.3711203e-08 4.6276221e-06 -3.2753493e-06 -1.1911392e-06 -0.0065683578 0 12827800 -0.0065683598 -0.0065683598 5.5696638e-08 4.5024445e-06 -3.1847954e-06 -1.1505592e-06 -0.0065683598 0 12827900 -0.0065683617 -0.0065683617 5.7361003e-08 4.3811338e-06 -3.0971872e-06 -1.1118635e-06 -0.0065683617 0 12828000 -0.0065683635 -0.0065683635 5.8731126e-08 4.2635591e-06 -3.0124161e-06 -1.0749496e-06 -0.0065683635 0 12828100 -0.0065683653 -0.0065683653 5.9831852e-08 4.1495945e-06 -2.9303779e-06 -1.0397211e-06 -0.0065683653 0 12828200 -0.006568367 -0.006568367 6.0686192e-08 4.0391186e-06 -2.8509726e-06 -1.0060874e-06 -0.006568367 0 12828300 -0.0065683687 -0.0065683687 6.1315463e-08 3.9320143e-06 -2.7741045e-06 -9.739634e-07 -0.0065683687 0 12828400 -0.0065683703 -0.0065683703 6.1739392e-08 3.8281687e-06 -2.6996817e-06 -9.4326884e-07 -0.0065683703 0 12828500 -0.0065683718 -0.0065683718 6.1976256e-08 3.7274732e-06 -2.6276161e-06 -9.1392831e-07 -0.0065683718 0 12828600 -0.0065683733 -0.0065683733 6.2042938e-08 3.6298227e-06 -2.5578231e-06 -8.8587082e-07 -0.0065683733 0 12828700 -0.0065683747 -0.0065683747 6.1955071e-08 3.5351161e-06 -2.4902214e-06 -8.590295e-07 -0.0065683747 0 12828800 -0.0065683761 -0.0065683761 6.172711e-08 3.443256e-06 -2.4247333e-06 -8.3334141e-07 -0.0065683761 0 12828900 -0.0065683774 -0.0065683774 6.1372399e-08 3.3541483e-06 -2.3612839e-06 -8.0874722e-07 -0.0065683774 0 12829000 -0.0065683787 -0.0065683787 6.0903285e-08 3.2677022e-06 -2.2998012e-06 -7.8519105e-07 -0.0065683787 0 12829100 -0.0065683799 -0.0065683799 6.0331169e-08 3.1838301e-06 -2.2402164e-06 -7.626202e-07 -0.0065683799 0 12829200 -0.0065683812 -0.0065683812 5.9666562e-08 3.1024477e-06 -2.1824631e-06 -7.4098499e-07 -0.0065683812 0 12829300 -0.0065683823 -0.0065683823 5.8919172e-08 3.0234736e-06 -2.1264775e-06 -7.2023859e-07 -0.0065683823 0 12829400 -0.0065683835 -0.0065683835 5.8097958e-08 2.946829e-06 -2.0721983e-06 -7.0033678e-07 -0.0065683835 0 12829500 -0.0065683846 -0.0065683846 5.7211159e-08 2.8724381e-06 -2.0195667e-06 -6.8123787e-07 -0.0065683846 0 12829600 -0.0065683857 -0.0065683857 5.6266387e-08 2.8002277e-06 -1.9685261e-06 -6.6290246e-07 -0.0065683857 0 12829700 -0.0065683867 -0.0065683867 5.5270633e-08 2.7301272e-06 -1.9190219e-06 -6.4529337e-07 -0.0065683867 0 12829800 -0.0065683877 -0.0065683877 5.4230335e-08 2.6620683e-06 -1.8710018e-06 -6.283755e-07 -0.0065683877 0 12829900 -0.0065683887 -0.0065683887 5.3151417e-08 2.5959853e-06 -1.8244154e-06 -6.1211563e-07 -0.0065683887 0 12830000 -0.0065683897 -0.0065683897 5.2039296e-08 2.5318145e-06 -1.7792141e-06 -5.9648246e-07 -0.0065683897 0 12830100 -0.0065683906 -0.0065683906 5.089898e-08 2.4694945e-06 -1.7353513e-06 -5.8144629e-07 -0.0065683906 0 12830200 -0.0065683915 -0.0065683915 4.9735043e-08 2.4089662e-06 -1.692782e-06 -5.6697908e-07 -0.0065683915 0 12830300 -0.0065683924 -0.0065683924 4.8551682e-08 2.3501723e-06 -1.651463e-06 -5.5305431e-07 -0.0065683924 0 12830400 -0.0065683933 -0.0065683933 4.7352722e-08 2.2930576e-06 -1.6113525e-06 -5.396469e-07 -0.0065683933 0 12830500 -0.0065683941 -0.0065683941 4.6141671e-08 2.2375686e-06 -1.5724105e-06 -5.2673305e-07 -0.0065683941 0 12830600 -0.006568395 -0.006568395 4.492175e-08 2.1836539e-06 -1.5345983e-06 -5.1429026e-07 -0.006568395 0 12830700 -0.0065683958 -0.0065683958 4.3695849e-08 2.1312635e-06 -1.4978787e-06 -5.0229725e-07 -0.0065683958 0 12830800 -0.0065683966 -0.0065683966 4.2466661e-08 2.0803495e-06 -1.4622158e-06 -4.9073377e-07 -0.0065683966 0 12830900 -0.0065683974 -0.0065683974 4.1236584e-08 2.0308654e-06 -1.4275749e-06 -4.7958071e-07 -0.0065683974 0 12831000 -0.0065683981 -0.0065683981 4.0007813e-08 1.9827662e-06 -1.3939228e-06 -4.6881991e-07 -0.0065683981 0 12831100 -0.0065683989 -0.0065683989 3.8782347e-08 1.9360086e-06 -1.3612274e-06 -4.5843413e-07 -0.0065683989 0 12831200 -0.0065683996 -0.0065683996 3.7561969e-08 1.8905506e-06 -1.3294576e-06 -4.4840707e-07 -0.0065683996 0 12831300 -0.0065684003 -0.0065684003 3.6348303e-08 1.8463518e-06 -1.2985837e-06 -4.3872321e-07 -0.0065684003 0 12831400 -0.006568401 -0.006568401 3.5142817e-08 1.8033729e-06 -1.2685766e-06 -4.2936783e-07 -0.006568401 0 12831500 -0.0065684017 -0.0065684017 3.3946805e-08 1.7615762e-06 -1.2394088e-06 -4.2032693e-07 -0.0065684017 0 12831600 -0.0065684024 -0.0065684024 3.2761441e-08 1.720925e-06 -1.2110534e-06 -4.1158725e-07 -0.0065684024 0 12831700 -0.0065684031 -0.0065684031 3.1587761e-08 1.681384e-06 -1.1834846e-06 -4.0313617e-07 -0.0065684031 0 12831800 -0.0065684037 -0.0065684037 3.0426694e-08 1.6429191e-06 -1.1566773e-06 -3.9496168e-07 -0.0065684037 0 12831900 -0.0065684044 -0.0065684044 2.9279047e-08 1.605497e-06 -1.1306075e-06 -3.8705235e-07 -0.0065684044 0 12832000 -0.006568405 -0.006568405 2.8145534e-08 1.569086e-06 -1.105252e-06 -3.7939735e-07 -0.006568405 0 12832100 -0.0065684056 -0.0065684056 2.7026787e-08 1.533655e-06 -1.0805883e-06 -3.7198632e-07 -0.0065684056 0 12832200 -0.0065684062 -0.0065684062 2.5923323e-08 1.4991743e-06 -1.0565948e-06 -3.6480946e-07 -0.0065684062 0 12832300 -0.0065684068 -0.0065684068 2.4835633e-08 1.4656149e-06 -1.0332506e-06 -3.5785736e-07 -0.0065684068 0 12832400 -0.0065684074 -0.0065684074 2.3764066e-08 1.4329488e-06 -1.0105354e-06 -3.5112115e-07 -0.0065684074 0 12832500 -0.006568408 -0.006568408 2.2708983e-08 1.401149e-06 -9.8842983e-07 -3.4459226e-07 -0.006568408 0 12832600 -0.0065684086 -0.0065684086 2.1670626e-08 1.3701895e-06 -9.6691497e-07 -3.3826263e-07 -0.0065684086 0 12832700 -0.0065684092 -0.0065684092 2.064921e-08 1.3400448e-06 -9.4597266e-07 -3.3212453e-07 -0.0065684092 0 12832800 -0.0065684097 -0.0065684097 1.9644894e-08 1.3106906e-06 -9.2558531e-07 -3.2617058e-07 -0.0065684097 0 12832900 -0.0065684103 -0.0065684103 1.8657789e-08 1.2821031e-06 -9.0573595e-07 -3.2039374e-07 -0.0065684103 0 12833000 -0.0065684108 -0.0065684108 1.7687973e-08 1.2542594e-06 -8.8640816e-07 -3.1478732e-07 -0.0065684108 0 12833100 -0.0065684114 -0.0065684114 1.6735481e-08 1.2271374e-06 -8.675861e-07 -3.0934487e-07 -0.0065684114 0 12833200 -0.0065684119 -0.0065684119 1.5800311e-08 1.2007156e-06 -8.4925441e-07 -3.0406029e-07 -0.0065684119 0 12833300 -0.0065684124 -0.0065684124 1.4882422e-08 1.1749733e-06 -8.3139832e-07 -2.9892774e-07 -0.0065684124 0 12833400 -0.0065684129 -0.0065684129 1.398178e-08 1.1498904e-06 -8.1400348e-07 -2.939416e-07 -0.0065684129 0 12833500 -0.0065684134 -0.0065684134 1.3098273e-08 1.1254474e-06 -7.9705605e-07 -2.8909656e-07 -0.0065684134 0 12833600 -0.006568414 -0.006568414 1.2231812e-08 1.1016256e-06 -7.8054265e-07 -2.8438748e-07 -0.006568414 0 12833700 -0.0065684145 -0.0065684145 1.1382269e-08 1.0784066e-06 -7.6445032e-07 -2.7980948e-07 -0.0065684145 0 12833800 -0.0065684149 -0.0065684149 1.0549482e-08 1.0557729e-06 -7.4876656e-07 -2.7535789e-07 -0.0065684149 0 12833900 -0.0065684154 -0.0065684154 9.7333109e-09 1.0337074e-06 -7.3347925e-07 -2.7102822e-07 -0.0065684154 0 12834000 -0.0065684159 -0.0065684159 8.9335639e-09 1.0121936e-06 -7.1857669e-07 -2.6681618e-07 -0.0065684159 0 12834100 -0.0065684164 -0.0065684164 8.1500538e-09 9.9121538e-07 -7.0404753e-07 -2.6271769e-07 -0.0065684164 0 12834200 -0.0065684169 -0.0065684169 7.3825892e-09 9.7075735e-07 -6.8988082e-07 -2.5872877e-07 -0.0065684169 0 12834300 -0.0065684173 -0.0065684173 6.6309527e-09 9.5080448e-07 -6.7606596e-07 -2.5484567e-07 -0.0065684173 0 12834400 -0.0065684178 -0.0065684178 5.8949233e-09 9.3134221e-07 -6.6259267e-07 -2.5106477e-07 -0.0065684178 0 12834500 -0.0065684183 -0.0065684183 5.174276e-09 9.1235648e-07 -6.4945104e-07 -2.4738261e-07 -0.0065684183 0 12834600 -0.0065684187 -0.0065684187 4.468787e-09 8.9383367e-07 -6.3663145e-07 -2.4379585e-07 -0.0065684187 0 12834700 -0.0065684192 -0.0065684192 3.7781962e-09 8.7576052e-07 -6.241246e-07 -2.4030133e-07 -0.0065684192 0 12834800 -0.0065684196 -0.0065684196 3.1022825e-09 8.5812428e-07 -6.1192148e-07 -2.3689595e-07 -0.0065684196 0 12834900 -0.0065684201 -0.0065684201 2.4407918e-09 8.4091253e-07 -6.0001336e-07 -2.3357679e-07 -0.0065684201 0 12835000 -0.0065684205 -0.0065684205 1.7934768e-09 8.2411329e-07 -5.8839184e-07 -2.3034103e-07 -0.0065684205 0 12835100 -0.0065684209 -0.0065684209 1.1600964e-09 8.077149e-07 -5.7704869e-07 -2.2718592e-07 -0.0065684209 0 12835200 -0.0065684214 -0.0065684214 5.4038075e-10 7.917061e-07 -5.6597606e-07 -2.2410889e-07 -0.0065684214 0 12835300 -0.0065684218 -0.0065684218 -6.5906447e-11 7.7607594e-07 -5.5516622e-07 -2.2110743e-07 -0.0065684218 0 12835400 -0.0065684222 -0.0065684222 -6.5902291e-10 7.6081386e-07 -5.4461181e-07 -2.1817912e-07 -0.0065684222 0 12835500 -0.0065684226 -0.0065684226 -1.2392267e-09 7.4590959e-07 -5.343056e-07 -2.1532166e-07 -0.0065684226 0 12835600 -0.0065684231 -0.0065684231 -1.8067544e-09 7.3135318e-07 -5.2424063e-07 -2.1253281e-07 -0.0065684231 0 12835700 -0.0065684235 -0.0065684235 -2.3618712e-09 7.1713499e-07 -5.1441018e-07 -2.0981042e-07 -0.0065684235 0 12835800 -0.0065684239 -0.0065684239 -2.9048223e-09 7.0324566e-07 -5.0480769e-07 -2.0715244e-07 -0.0065684239 0 12835900 -0.0065684243 -0.0065684243 -3.4358475e-09 6.8967616e-07 -4.9542682e-07 -2.0455688e-07 -0.0065684243 0 12836000 -0.0065684247 -0.0065684247 -3.9551989e-09 6.7641769e-07 -4.8626146e-07 -2.0202183e-07 -0.0065684247 0 12836100 -0.0065684251 -0.0065684251 -4.4631088e-09 6.6346175e-07 -4.7730563e-07 -1.9954544e-07 -0.0065684251 0 12836200 -0.0065684255 -0.0065684255 -4.9598276e-09 6.5080006e-07 -4.685536e-07 -1.9712594e-07 -0.0065684255 0 12836300 -0.0065684259 -0.0065684259 -5.4455866e-09 6.3842463e-07 -4.5999977e-07 -1.9476162e-07 -0.0065684259 0 12836400 -0.0065684263 -0.0065684263 -5.9206249e-09 6.2632769e-07 -4.5163872e-07 -1.9245085e-07 -0.0065684263 0 12836500 -0.0065684267 -0.0065684267 -6.3851636e-09 6.1450171e-07 -4.434652e-07 -1.9019201e-07 -0.0065684267 0 12836600 -0.0065684271 -0.0065684271 -6.83944e-09 6.0293939e-07 -4.3547412e-07 -1.8798358e-07 -0.0065684271 0 12836700 -0.0065684274 -0.0065684274 -7.2836836e-09 5.9163364e-07 -4.2766057e-07 -1.8582411e-07 -0.0065684274 0 12836800 -0.0065684278 -0.0065684278 -7.7180888e-09 5.805776e-07 -4.2001974e-07 -1.8371213e-07 -0.0065684278 0 12836900 -0.0065684282 -0.0065684282 -8.1428976e-09 5.697646e-07 -4.1254699e-07 -1.816463e-07 -0.0065684282 0 12836958 -0.0065684284 -0.0065684284 -8.3849756e-09 5.6360185e-07 -4.0828804e-07 -1.8046873e-07 -0.0065684284 0 Loop time of 44.0075 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656833594537 -0.0065684284095 -0.00656842841326 Force two-norm initial, final = 2.48855e-05 1.93911e-06 Force max component initial, final = 1.96236e-05 3.27775e-07 Final line search alpha, max atom move = 1 3.27775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.897 | 39.897 | 39.897 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0947 | 1.0947 | 1.0947 | 0.0 | 2.49 Output | 0.044012 | 0.044012 | 0.044012 | 0.0 | 0.10 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.25 Other | | 2.863 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12836958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12836958 -0.0065669601 -0.0065669601 0.0020217219 -0.0028574827 0.0028781774 0.0060444709 -0.0065669601 0 12837000 -0.0065669634 -0.0065669634 4.6887584e-06 -0.00030452433 0.00016187394 0.00015671667 -0.0065669634 0 12837100 -0.0065669653 -0.0065669653 1.2339254e-07 4.4076906e-06 -2.8330071e-06 -1.2045059e-06 -0.0065669653 0 12837200 -0.0065669672 -0.0065669672 1.242944e-07 4.9631203e-06 -3.3967939e-06 -1.1934431e-06 -0.0065669672 0 12837300 -0.006566969 -0.006566969 1.2437201e-07 4.831401e-06 -3.3053709e-06 -1.1529141e-06 -0.006566969 0 12837400 -0.0065669707 -0.0065669707 1.242013e-07 4.7019189e-06 -3.214967e-06 -1.114348e-06 -0.0065669707 0 12837500 -0.0065669723 -0.0065669723 1.2380768e-07 4.5764576e-06 -3.1274983e-06 -1.0775362e-06 -0.0065669723 0 12837600 -0.0065669739 -0.0065669739 1.2321292e-07 4.4548857e-06 -3.0428627e-06 -1.0423842e-06 -0.0065669739 0 12837700 -0.0065669755 -0.0065669755 1.2243711e-07 4.3370709e-06 -2.9609562e-06 -1.0088034e-06 -0.0065669755 0 12837800 -0.0065669769 -0.0065669769 1.2149874e-07 4.2228861e-06 -2.8816795e-06 -9.7671035e-07 -0.0065669769 0 12837900 -0.0065669783 -0.0065669783 1.2041486e-07 4.1122083e-06 -2.8049371e-06 -9.460267e-07 -0.0065669783 0 12838000 -0.0065669797 -0.0065669797 1.192012e-07 4.0049196e-06 -2.7306373e-06 -9.1667864e-07 -0.0065669797 0 12838100 -0.006566981 -0.006566981 1.1787221e-07 3.9009057e-06 -2.6586924e-06 -8.8859668e-07 -0.006566981 0 12838200 -0.0065669823 -0.0065669823 1.1644118e-07 3.800057e-06 -2.589018e-06 -8.6171543e-07 -0.0065669823 0 12838300 -0.0065669835 -0.0065669835 1.1492036e-07 3.7022674e-06 -2.5215331e-06 -8.3597322e-07 -0.0065669835 0 12838400 -0.0065669847 -0.0065669847 1.1332098e-07 3.6074349e-06 -2.4561599e-06 -8.1131201e-07 -0.0065669847 0 12838500 -0.0065669858 -0.0065669858 1.1165335e-07 3.5154609e-06 -2.3928238e-06 -7.8767705e-07 -0.0065669858 0 12838600 -0.0065669869 -0.0065669869 1.0992695e-07 3.4262507e-06 -2.3314531e-06 -7.6501674e-07 -0.0065669869 0 12838700 -0.006566988 -0.006566988 1.0815045e-07 3.3397126e-06 -2.2719788e-06 -7.4328241e-07 -0.006566988 0 12838800 -0.006566989 -0.006566989 1.063318e-07 3.2557582e-06 -2.2143347e-06 -7.2242816e-07 -0.006566989 0 12838900 -0.00656699 -0.00656699 1.0447826e-07 3.1743025e-06 -2.1584571e-06 -7.0241065e-07 -0.00656699 0 12839000 -0.006566991 -0.006566991 1.0259649e-07 3.0952632e-06 -2.1042848e-06 -6.8318899e-07 -0.006566991 0 12839100 -0.0065669919 -0.0065669919 1.0069255e-07 3.0185611e-06 -2.0517589e-06 -6.6472454e-07 -0.0065669919 0 12839200 -0.0065669928 -0.0065669928 9.877198e-08 2.9441196e-06 -2.0008228e-06 -6.4698083e-07 -0.0065669928 0 12839300 -0.0065669937 -0.0065669937 9.6839802e-08 2.871865e-06 -1.9514222e-06 -6.2992342e-07 -0.0065669937 0 12839400 -0.0065669946 -0.0065669946 9.4900597e-08 2.801726e-06 -1.9035045e-06 -6.1351972e-07 -0.0065669946 0 12839500 -0.0065669954 -0.0065669954 9.2958533e-08 2.7336339e-06 -1.8570194e-06 -5.977389e-07 -0.0065669954 0 12839600 -0.0065669962 -0.0065669962 9.1017377e-08 2.6675224e-06 -1.8119184e-06 -5.8255185e-07 -0.0065669962 0 12839700 -0.006566997 -0.006566997 8.9080527e-08 2.6033274e-06 -1.7681548e-06 -5.67931e-07 -0.006566997 0 12839800 -0.0065669978 -0.0065669978 8.7151056e-08 2.5409871e-06 -1.7256836e-06 -5.5385029e-07 -0.0065669978 0 12839900 -0.0065669986 -0.0065669986 8.5231752e-08 2.4804417e-06 -1.6844615e-06 -5.4028499e-07 -0.0065669986 0 12840000 -0.0065669993 -0.0065669993 8.3325071e-08 2.4216338e-06 -1.6444469e-06 -5.2721174e-07 -0.0065669993 0 12840100 -0.006567 -0.006567 8.1433256e-08 2.3645076e-06 -1.6055995e-06 -5.1460837e-07 -0.006567 0 12840200 -0.0065670007 -0.0065670007 7.9558289e-08 2.3090095e-06 -1.5678807e-06 -5.024539e-07 -0.0065670007 0 12840300 -0.0065670014 -0.0065670014 7.7701937e-08 2.2550875e-06 -1.5312532e-06 -4.9072841e-07 -0.0065670014 0 12840400 -0.0065670021 -0.0065670021 7.5865745e-08 2.2026915e-06 -1.4956812e-06 -4.7941304e-07 -0.0065670021 0 12840500 -0.0065670027 -0.0065670027 7.4051106e-08 2.1517731e-06 -1.4611299e-06 -4.6848987e-07 -0.0065670027 0 12840600 -0.0065670034 -0.0065670034 7.2259213e-08 2.1022857e-06 -1.4275661e-06 -4.5794191e-07 -0.0065670034 0 12840700 -0.006567004 -0.006567004 7.0491106e-08 2.0541839e-06 -1.3949576e-06 -4.4775305e-07 -0.006567004 0 12840800 -0.0065670046 -0.0065670046 6.8747689e-08 2.0074243e-06 -1.3632733e-06 -4.3790796e-07 -0.0065670046 0 12840900 -0.0065670052 -0.0065670052 6.7029739e-08 1.9619646e-06 -1.3324833e-06 -4.2839208e-07 -0.0065670052 0 12841000 -0.0065670058 -0.0065670058 6.5337886e-08 1.9177641e-06 -1.3025589e-06 -4.1919159e-07 -0.0065670058 0 12841100 -0.0065670064 -0.0065670064 6.3672669e-08 1.8747835e-06 -1.2734722e-06 -4.1029338e-07 -0.0065670064 0 12841200 -0.006567007 -0.006567007 6.2034529e-08 1.8329848e-06 -1.2451963e-06 -4.0168491e-07 -0.006567007 0 12841300 -0.0065670075 -0.0065670075 6.0423802e-08 1.7923311e-06 -1.2177054e-06 -3.9335431e-07 -0.0065670075 0 12841400 -0.0065670081 -0.0065670081 5.884074e-08 1.752787e-06 -1.1909745e-06 -3.8529027e-07 -0.0065670081 0 12841500 -0.0065670086 -0.0065670086 5.7285526e-08 1.714318e-06 -1.1649794e-06 -3.7748202e-07 -0.0065670086 0 12841600 -0.0065670092 -0.0065670092 5.5758275e-08 1.6768912e-06 -1.139697e-06 -3.6991931e-07 -0.0065670092 0 12841700 -0.0065670097 -0.0065670097 5.4259019e-08 1.6404742e-06 -1.1151048e-06 -3.6259239e-07 -0.0065670097 0 12841800 -0.0065670102 -0.0065670102 5.2787756e-08 1.6050362e-06 -1.091181e-06 -3.5549193e-07 -0.0065670102 0 12841900 -0.0065670107 -0.0065670107 5.134443e-08 1.5705471e-06 -1.0679047e-06 -3.4860907e-07 -0.0065670107 0 12842000 -0.0065670112 -0.0065670112 4.9928917e-08 1.536978e-06 -1.0452558e-06 -3.4193538e-07 -0.0065670112 0 12842100 -0.0065670117 -0.0065670117 4.8541074e-08 1.5043007e-06 -1.0232147e-06 -3.3546276e-07 -0.0065670117 0 12842200 -0.0065670122 -0.0065670122 4.7180703e-08 1.4724882e-06 -1.0017626e-06 -3.2918352e-07 -0.0065670122 0 12842300 -0.0065670126 -0.0065670126 4.5847591e-08 1.4415143e-06 -9.8088122e-07 -3.2309034e-07 -0.0065670126 0 12842400 -0.0065670131 -0.0065670131 4.4541474e-08 1.4113536e-06 -9.6055299e-07 -3.1717618e-07 -0.0065670131 0 12842500 -0.0065670136 -0.0065670136 4.3262078e-08 1.3819815e-06 -9.4076092e-07 -3.1143436e-07 -0.0065670136 0 12842600 -0.006567014 -0.006567014 4.2009099e-08 1.3533744e-06 -9.214886e-07 -3.0585847e-07 -0.006567014 0 12842700 -0.0065670145 -0.0065670145 4.0782204e-08 1.3255092e-06 -9.0272015e-07 -3.0044241e-07 -0.0065670145 0 12842800 -0.0065670149 -0.0065670149 3.9581051e-08 1.2983638e-06 -8.8444026e-07 -2.9518033e-07 -0.0065670149 0 12842900 -0.0065670154 -0.0065670154 3.8405292e-08 1.2719166e-06 -8.6663408e-07 -2.9006664e-07 -0.0065670154 0 12843000 -0.0065670158 -0.0065670158 3.7254545e-08 1.2461469e-06 -8.4928731e-07 -2.8509599e-07 -0.0065670158 0 12843100 -0.0065670162 -0.0065670162 3.6128423e-08 1.2210346e-06 -8.3238608e-07 -2.8026327e-07 -0.0065670162 0 12843200 -0.0065670166 -0.0065670166 3.5026536e-08 1.1965602e-06 -8.1591701e-07 -2.7556357e-07 -0.0065670166 0 12843300 -0.0065670171 -0.0065670171 3.3948488e-08 1.1727048e-06 -7.9986714e-07 -2.7099221e-07 -0.0065670171 0 12843400 -0.0065670175 -0.0065670175 3.2893865e-08 1.1494503e-06 -7.8422399e-07 -2.665447e-07 -0.0065670175 0 12843500 -0.0065670179 -0.0065670179 3.1862255e-08 1.1267789e-06 -7.689754e-07 -2.6221675e-07 -0.0065670179 0 12843600 -0.0065670183 -0.0065670183 3.0853231e-08 1.1046736e-06 -7.5410972e-07 -2.580042e-07 -0.0065670183 0 12843700 -0.0065670187 -0.0065670187 2.9866393e-08 1.0831179e-06 -7.3961557e-07 -2.5390313e-07 -0.0065670187 0 12843800 -0.0065670191 -0.0065670191 2.8901304e-08 1.0620957e-06 -7.2548203e-07 -2.4990974e-07 -0.0065670191 0 12843900 -0.0065670194 -0.0065670194 2.7957547e-08 1.0415915e-06 -7.1169849e-07 -2.4602039e-07 -0.0065670194 0 12844000 -0.0065670198 -0.0065670198 2.7034703e-08 1.0215904e-06 -6.9825469e-07 -2.422316e-07 -0.0065670198 0 12844100 -0.0065670202 -0.0065670202 2.6132354e-08 1.0020778e-06 -6.8514072e-07 -2.3854e-07 -0.0065670202 0 12844200 -0.0065670206 -0.0065670206 2.5250077e-08 9.8303959e-07 -6.7234697e-07 -2.349424e-07 -0.0065670206 0 12844300 -0.006567021 -0.006567021 2.4387455e-08 9.6446221e-07 -6.5986415e-07 -2.314357e-07 -0.006567021 0 12844400 -0.0065670213 -0.0065670213 2.354407e-08 9.4633242e-07 -6.4768327e-07 -2.2801694e-07 -0.0065670213 0 12844500 -0.0065670217 -0.0065670217 2.271953e-08 9.2863748e-07 -6.3579561e-07 -2.2468328e-07 -0.0065670217 0 12844600 -0.0065670221 -0.0065670221 2.191342e-08 9.1136497e-07 -6.2419275e-07 -2.2143196e-07 -0.0065670221 0 12844700 -0.0065670224 -0.0065670224 2.1125341e-08 8.9450292e-07 -6.1286655e-07 -2.1826035e-07 -0.0065670224 0 12844800 -0.0065670228 -0.0065670228 2.0354889e-08 8.7803971e-07 -6.0180909e-07 -2.1516595e-07 -0.0065670228 0 12844900 -0.0065670231 -0.0065670231 1.9601684e-08 8.6196408e-07 -5.9101273e-07 -2.121463e-07 -0.0065670231 0 12845000 -0.0065670235 -0.0065670235 1.8865342e-08 8.4626511e-07 -5.8047004e-07 -2.0919905e-07 -0.0065670235 0 12845100 -0.0065670238 -0.0065670238 1.8145471e-08 8.3093227e-07 -5.7017389e-07 -2.0632196e-07 -0.0065670238 0 12845200 -0.0065670241 -0.0065670241 1.7441711e-08 8.1595529e-07 -5.601173e-07 -2.0351285e-07 -0.0065670241 0 12845300 -0.0065670245 -0.0065670245 1.6753682e-08 8.0132426e-07 -5.5029356e-07 -2.0076965e-07 -0.0065670245 0 12845400 -0.0065670248 -0.0065670248 1.6081027e-08 7.8702955e-07 -5.4069614e-07 -1.9809033e-07 -0.0065670248 0 12845500 -0.0065670251 -0.0065670251 1.5423394e-08 7.7306187e-07 -5.3131873e-07 -1.9547296e-07 -0.0065670251 0 12845600 -0.0065670255 -0.0065670255 1.4780434e-08 7.5941217e-07 -5.221552e-07 -1.9291567e-07 -0.0065670255 0 12845700 -0.0065670258 -0.0065670258 1.4151791e-08 7.4607169e-07 -5.1319966e-07 -1.9041666e-07 -0.0065670258 0 12845800 -0.0065670261 -0.0065670261 1.3537152e-08 7.3303195e-07 -5.0444632e-07 -1.8797418e-07 -0.0065670261 0 12845900 -0.0065670264 -0.0065670264 1.2936164e-08 7.2028472e-07 -4.9588963e-07 -1.8558659e-07 -0.0065670264 0 12846000 -0.0065670268 -0.0065670268 1.2348523e-08 7.0782203e-07 -4.8752421e-07 -1.8325225e-07 -0.0065670268 0 12846100 -0.0065670271 -0.0065670271 1.1773899e-08 6.9563614e-07 -4.7934482e-07 -1.8096963e-07 -0.0065670271 0 12846200 -0.0065670274 -0.0065670274 1.1211987e-08 6.8371954e-07 -4.7134639e-07 -1.7873719e-07 -0.0065670274 0 12846300 -0.0065670277 -0.0065670277 1.0662487e-08 6.7206496e-07 -4.63524e-07 -1.765535e-07 -0.0065670277 0 12846400 -0.006567028 -0.006567028 1.0125094e-08 6.6066536e-07 -4.5587291e-07 -1.7441717e-07 -0.006567028 0 12846500 -0.0065670283 -0.0065670283 9.5995171e-09 6.4951387e-07 -4.4838847e-07 -1.7232685e-07 -0.0065670283 0 12846600 -0.0065670286 -0.0065670286 9.085484e-09 6.386039e-07 -4.4106622e-07 -1.7028122e-07 -0.0065670286 0 12846700 -0.0065670289 -0.0065670289 8.5827046e-09 6.2792897e-07 -4.3390183e-07 -1.6827903e-07 -0.0065670289 0 12846800 -0.0065670292 -0.0065670292 8.090908e-09 6.1748286e-07 -4.2689107e-07 -1.6631906e-07 -0.0065670292 0 12846900 -0.0065670295 -0.0065670295 7.6098275e-09 6.072595e-07 -4.2002987e-07 -1.6440015e-07 -0.0065670295 0 12846958 -0.0065670297 -0.0065670297 7.3356241e-09 6.0142971e-07 -4.1611731e-07 -1.6330552e-07 -0.0065670297 0 Loop time of 44.1026 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656696008437 -0.00656702969411 -0.00656702969707 Force two-norm initial, final = 1.97447e-05 1.71886e-06 Force max component initial, final = 1.59532e-05 2.79565e-07 Final line search alpha, max atom move = 1 2.79565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.957 | 39.957 | 39.957 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0317 | 1.0317 | 1.0317 | 0.0 | 2.34 Output | 0.0034323 | 0.0034323 | 0.0034323 | 0.0 | 0.01 Modify | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.25 Other | | 3.001 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12846958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12846958 -0.0065660436 -0.0065660436 0.0013690448 -0.0018328002 0.001852451 0.0040874836 -0.0065660436 0 12847000 -0.0065660451 -0.0065660451 3.235059e-06 -0.00019694476 0.00010090072 0.00010574922 -0.0065660451 0 12847100 -0.0065660462 -0.0065660462 1.505261e-07 3.3807204e-06 -2.1279223e-06 -8.0121984e-07 -0.0065660462 0 12847200 -0.0065660473 -0.0065660473 1.4855984e-07 3.7251649e-06 -2.4821672e-06 -7.9731818e-07 -0.0065660473 0 12847300 -0.0065660483 -0.0065660483 1.4609866e-07 3.6295834e-06 -2.4181269e-06 -7.7316049e-07 -0.0065660483 0 12847400 -0.0065660492 -0.0065660492 1.4359723e-07 3.5357266e-06 -2.3548455e-06 -7.500894e-07 -0.0065660492 0 12847500 -0.0065660502 -0.0065660502 1.4106545e-07 3.4447285e-06 -2.2935506e-06 -7.2798152e-07 -0.0065660502 0 12847600 -0.0065660511 -0.0065660511 1.3851103e-07 3.3564969e-06 -2.2341758e-06 -7.0678808e-07 -0.0065660511 0 12847700 -0.0065660519 -0.0065660519 1.3594095e-07 3.2709398e-06 -2.1766535e-06 -6.864634e-07 -0.0065660519 0 12847800 -0.0065660528 -0.0065660528 1.3336159e-07 3.187968e-06 -2.1209189e-06 -6.6696435e-07 -0.0065660528 0 12847900 -0.0065660536 -0.0065660536 1.3077867e-07 3.107496e-06 -2.0669097e-06 -6.4825028e-07 -0.0065660536 0 12848000 -0.0065660544 -0.0065660544 1.2819742e-07 3.0294408e-06 -2.0145658e-06 -6.3028278e-07 -0.0065660544 0 12848100 -0.0065660552 -0.0065660552 1.2562255e-07 2.9537227e-06 -1.9638295e-06 -6.1302557e-07 -0.0065660552 0 12848200 -0.0065660559 -0.0065660559 1.2305828e-07 2.8802647e-06 -1.9146454e-06 -5.9644444e-07 -0.0065660559 0 12848300 -0.0065660566 -0.0065660566 1.2050842e-07 2.8089924e-06 -1.8669601e-06 -5.8050701e-07 -0.0065660566 0 12848400 -0.0065660573 -0.0065660573 1.1797638e-07 2.7398341e-06 -1.8207223e-06 -5.6518271e-07 -0.0065660573 0 12848500 -0.006566058 -0.006566058 1.1546521e-07 2.6727207e-06 -1.7758825e-06 -5.5044262e-07 -0.006566058 0 12848600 -0.0065660587 -0.0065660587 1.129776e-07 2.6075854e-06 -1.7323932e-06 -5.3625941e-07 -0.0065660587 0 12848700 -0.0065660593 -0.0065660593 1.1051597e-07 2.5443637e-06 -1.6902086e-06 -5.2260719e-07 -0.0065660593 0 12848800 -0.00656606 -0.00656606 1.0808243e-07 2.4829933e-06 -1.6492845e-06 -5.094615e-07 -0.00656606 0 12848900 -0.0065660606 -0.0065660606 1.0567884e-07 2.4234144e-06 -1.6095787e-06 -4.9679916e-07 -0.0065660606 0 12849000 -0.0065660612 -0.0065660612 1.0330681e-07 2.3655688e-06 -1.5710501e-06 -4.845982e-07 -0.0065660612 0 12849100 -0.0065660618 -0.0065660618 1.0096774e-07 2.3094005e-06 -1.5336595e-06 -4.7283785e-07 -0.0065660618 0 12849200 -0.0065660623 -0.0065660623 9.8662833e-08 2.2548557e-06 -1.4973688e-06 -4.614984e-07 -0.0065660623 0 12849300 -0.0065660629 -0.0065660629 9.6393114e-08 2.201882e-06 -1.4621415e-06 -4.5056115e-07 -0.0065660629 0 12849400 -0.0065660634 -0.0065660634 9.4159398e-08 2.1504291e-06 -1.4279425e-06 -4.4000842e-07 -0.0065660634 0 12849500 -0.006566064 -0.006566064 9.1962411e-08 2.1004483e-06 -1.3947377e-06 -4.2982338e-07 -0.006566064 0 12849600 -0.0065660645 -0.0065660645 8.9802695e-08 2.0518927e-06 -1.3624945e-06 -4.1999009e-07 -0.0065660645 0 12849700 -0.006566065 -0.006566065 8.7680673e-08 2.0047167e-06 -1.3311813e-06 -4.1049343e-07 -0.006566065 0 12849800 -0.0065660655 -0.0065660655 8.5596658e-08 1.9588766e-06 -1.3007677e-06 -4.0131901e-07 -0.0065660655 0 12849900 -0.006566066 -0.006566066 8.3550869e-08 1.9143301e-06 -1.2712243e-06 -3.9245316e-07 -0.006566066 0 12850000 -0.0065660664 -0.0065660664 8.1543389e-08 1.8710361e-06 -1.242523e-06 -3.8388293e-07 -0.0065660664 0 12850100 -0.0065660669 -0.0065660669 7.9574269e-08 1.8289552e-06 -1.2146364e-06 -3.7559596e-07 -0.0065660669 0 12850200 -0.0065660674 -0.0065660674 7.7643437e-08 1.7880491e-06 -1.1875383e-06 -3.6758056e-07 -0.0065660674 0 12850300 -0.0065660678 -0.0065660678 7.5750775e-08 1.748281e-06 -1.1612032e-06 -3.5982554e-07 -0.0065660678 0 12850400 -0.0065660683 -0.0065660683 7.3896095e-08 1.7096152e-06 -1.1356066e-06 -3.5232028e-07 -0.0065660683 0 12850500 -0.0065660687 -0.0065660687 7.2079157e-08 1.6720171e-06 -1.110725e-06 -3.4505468e-07 -0.0065660687 0 12850600 -0.0065660691 -0.0065660691 7.0299649e-08 1.6354536e-06 -1.0865355e-06 -3.3801915e-07 -0.0065660691 0 12850700 -0.0065660695 -0.0065660695 6.8557248e-08 1.5998923e-06 -1.0630161e-06 -3.3120447e-07 -0.0065660695 0 12850800 -0.00656607 -0.00656607 6.6851559e-08 1.5653023e-06 -1.0401456e-06 -3.2460194e-07 -0.00656607 0 12850900 -0.0065660704 -0.0065660704 6.518218e-08 1.5316533e-06 -1.0179035e-06 -3.1820322e-07 -0.0065660704 0 12851000 -0.0065660708 -0.0065660708 6.3548641e-08 1.4989163e-06 -9.9626996e-07 -3.120004e-07 -0.0065660708 0 12851100 -0.0065660712 -0.0065660712 6.1950497e-08 1.4670632e-06 -9.7522584e-07 -3.0598587e-07 -0.0065660712 0 12851200 -0.0065660715 -0.0065660715 6.0387225e-08 1.4360668e-06 -9.547527e-07 -3.0015242e-07 -0.0065660715 0 12851300 -0.0065660719 -0.0065660719 5.8858318e-08 1.4059008e-06 -9.3483271e-07 -2.9449316e-07 -0.0065660719 0 12851400 -0.0065660723 -0.0065660723 5.7363225e-08 1.3765398e-06 -9.1544865e-07 -2.890015e-07 -0.0065660723 0 12851500 -0.0065660727 -0.0065660727 5.5901412e-08 1.3479593e-06 -8.9658387e-07 -2.8367117e-07 -0.0065660727 0 12851600 -0.006566073 -0.006566073 5.4472308e-08 1.3201354e-06 -8.7822231e-07 -2.7849613e-07 -0.006566073 0 12851700 -0.0065660734 -0.0065660734 5.3075349e-08 1.2930451e-06 -8.6034843e-07 -2.7347065e-07 -0.0065660734 0 12851800 -0.0065660738 -0.0065660738 5.1709938e-08 1.2666663e-06 -8.4294724e-07 -2.6858927e-07 -0.0065660738 0 12851900 -0.0065660741 -0.0065660741 5.0375508e-08 1.2409774e-06 -8.2600421e-07 -2.6384669e-07 -0.0065660741 0 12852000 -0.0065660745 -0.0065660745 4.9071454e-08 1.2159577e-06 -8.0950536e-07 -2.5923795e-07 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-0.0065660774 0 12853000 -0.0065660777 -0.0065660777 3.757212e-08 9.9844088e-07 -6.6617756e-07 -2.1954696e-07 -0.0065660777 0 12853100 -0.006566078 -0.006566078 3.6563534e-08 9.7958667e-07 -6.5376247e-07 -2.161336e-07 -0.006566078 0 12853200 -0.0065660783 -0.0065660783 3.5578393e-08 9.6119873e-07 -6.4165557e-07 -2.1280798e-07 -0.0065660783 0 12853300 -0.0065660786 -0.0065660786 3.461616e-08 9.4326346e-07 -6.298478e-07 -2.0956718e-07 -0.0065660786 0 12853400 -0.0065660789 -0.0065660789 3.3676292e-08 9.257677e-07 -6.1833037e-07 -2.0640846e-07 -0.0065660789 0 12853500 -0.0065660792 -0.0065660792 3.2758271e-08 9.0869874e-07 -6.0709482e-07 -2.0332911e-07 -0.0065660792 0 12853600 -0.0065660795 -0.0065660795 3.1861584e-08 8.9204423e-07 -5.9613291e-07 -2.0032657e-07 -0.0065660795 0 12853700 -0.0065660798 -0.0065660798 3.0985716e-08 8.7579223e-07 -5.8543671e-07 -1.9739837e-07 -0.0065660798 0 12853800 -0.0065660801 -0.0065660801 3.013018e-08 8.5993116e-07 -5.749985e-07 -1.9454212e-07 -0.0065660801 0 12853900 -0.0065660803 -0.0065660803 2.9294477e-08 8.4444984e-07 -5.6481085e-07 -1.9175555e-07 -0.0065660803 0 12854000 -0.0065660806 -0.0065660806 2.8478132e-08 8.2933741e-07 -5.5486655e-07 -1.8903646e-07 -0.0065660806 0 12854100 -0.0065660809 -0.0065660809 2.7680673e-08 8.1458335e-07 -5.451586e-07 -1.8638273e-07 -0.0065660809 0 12854200 -0.0065660812 -0.0065660812 2.6901633e-08 8.0017749e-07 -5.3568027e-07 -1.8379232e-07 -0.0065660812 0 12854300 -0.0065660814 -0.0065660814 2.6140571e-08 7.8610998e-07 -5.2642499e-07 -1.8126328e-07 -0.0065660814 0 12854400 -0.0065660817 -0.0065660817 2.5397043e-08 7.7237123e-07 -5.1738641e-07 -1.7879369e-07 -0.0065660817 0 12854500 -0.006566082 -0.006566082 2.467061e-08 7.5895203e-07 -5.0855843e-07 -1.7638177e-07 -0.006566082 0 12854600 -0.0065660822 -0.0065660822 2.3960864e-08 7.4584338e-07 -4.9993505e-07 -1.7402573e-07 -0.0065660822 0 12854700 -0.0065660825 -0.0065660825 2.3267362e-08 7.3303659e-07 -4.9151057e-07 -1.7172393e-07 -0.0065660825 0 12854800 -0.0065660828 -0.0065660828 2.2589731e-08 7.2052326e-07 -4.8327937e-07 -1.694747e-07 -0.0065660828 0 12854900 -0.006566083 -0.006566083 2.1927554e-08 7.0829521e-07 -4.7523606e-07 -1.6727649e-07 -0.006566083 0 12855000 -0.0065660833 -0.0065660833 2.1280456e-08 6.9634454e-07 -4.673754e-07 -1.6512777e-07 -0.0065660833 0 12855100 -0.0065660835 -0.0065660835 2.0648049e-08 6.8466356e-07 -4.5969232e-07 -1.630271e-07 -0.0065660835 0 12855200 -0.0065660838 -0.0065660838 2.002998e-08 6.7324486e-07 -4.5218188e-07 -1.6097304e-07 -0.0065660838 0 12855300 -0.006566084 -0.006566084 1.9425871e-08 6.6208124e-07 -4.4483934e-07 -1.5896428e-07 -0.006566084 0 12855400 -0.0065660843 -0.0065660843 1.8835377e-08 6.511657e-07 -4.3766009e-07 -1.5699947e-07 -0.0065660843 0 12855500 -0.0065660845 -0.0065660845 1.8258154e-08 6.4049147e-07 -4.3063964e-07 -1.5507736e-07 -0.0065660845 0 12855600 -0.0065660848 -0.0065660848 1.7693875e-08 6.30052e-07 -4.2377365e-07 -1.5319672e-07 -0.0065660848 0 12855700 -0.006566085 -0.006566085 1.7142208e-08 6.1984092e-07 -4.1705792e-07 -1.5135637e-07 -0.006566085 0 12855800 -0.0065660853 -0.0065660853 1.6602828e-08 6.0985205e-07 -4.1048838e-07 -1.4955518e-07 -0.0065660853 0 12855900 -0.0065660855 -0.0065660855 1.6075439e-08 6.0007939e-07 -4.0406105e-07 -1.4779202e-07 -0.0065660855 0 12856000 -0.0065660857 -0.0065660857 1.555972e-08 5.9051718e-07 -3.9777214e-07 -1.4606588e-07 -0.0065660857 0 12856100 -0.006566086 -0.006566086 1.5055389e-08 5.8115975e-07 -3.916179e-07 -1.4437568e-07 -0.006566086 0 12856200 -0.0065660862 -0.0065660862 1.4562159e-08 5.7200165e-07 -3.8559474e-07 -1.4272043e-07 -0.0065660862 0 12856300 -0.0065660865 -0.0065660865 1.4079738e-08 5.6303759e-07 -3.7969918e-07 -1.410992e-07 -0.0065660865 0 12856400 -0.0065660867 -0.0065660867 1.3607864e-08 5.5426243e-07 -3.739278e-07 -1.3951104e-07 -0.0065660867 0 12856500 -0.0065660869 -0.0065660869 1.3146272e-08 5.4567117e-07 -3.6827732e-07 -1.3795504e-07 -0.0065660869 0 12856600 -0.0065660871 -0.0065660871 1.2694689e-08 5.3725899e-07 -3.6274457e-07 -1.3643035e-07 -0.0065660871 0 12856700 -0.0065660874 -0.0065660874 1.2252867e-08 5.2902118e-07 -3.5732645e-07 -1.3493613e-07 -0.0065660874 0 12856800 -0.0065660876 -0.0065660876 1.1820569e-08 5.209532e-07 -3.5201996e-07 -1.3347154e-07 -0.0065660876 0 12856900 -0.0065660878 -0.0065660878 1.1397547e-08 5.1305062e-07 -3.4682217e-07 -1.3203581e-07 -0.0065660878 0 12856958 -0.006566088 -0.006566088 1.1156355e-08 5.0854123e-07 -3.4385615e-07 -1.3121601e-07 -0.006566088 0 Loop time of 44.0209 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656604359735 -0.00656608794933 -0.00656608795156 Force two-norm initial, final = 1.32348e-05 1.49383e-06 Force max component initial, final = 1.07895e-05 2.37769e-07 Final line search alpha, max atom move = 1 2.37769e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.549 | 39.549 | 39.549 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98185 | 0.98185 | 0.98185 | 0.0 | 2.23 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.063825 | 0.063825 | 0.063825 | 0.0 | 0.14 Other | | 3.402 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12856958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12856958 -0.0065654252 -0.0065654252 0.00094908095 -0.00037024283 0.00081152612 0.0024059596 -0.0065654252 0 12857000 -0.0065654256 -0.0065654256 2.2952001e-06 -7.1325208e-05 1.9602597e-05 5.8608211e-05 -0.0065654256 0 12857100 -0.0065654261 -0.0065654261 1.0439038e-07 1.9569729e-06 -1.2547847e-06 -3.8901708e-07 -0.0065654261 0 12857200 -0.0065654265 -0.0065654265 1.020987e-07 2.0469254e-06 -1.342984e-06 -3.9764531e-07 -0.0065654265 0 12857300 -0.0065654269 -0.0065654269 9.9702662e-08 1.9983132e-06 -1.3111774e-06 -3.8802778e-07 -0.0065654269 0 12857400 -0.0065654274 -0.0065654274 9.7350262e-08 1.9507527e-06 -1.279934e-06 -3.7876791e-07 -0.0065654274 0 12857500 -0.0065654278 -0.0065654278 9.5042231e-08 1.9045719e-06 -1.2496104e-06 -3.6983485e-07 -0.0065654278 0 12857600 -0.0065654282 -0.0065654282 9.2778668e-08 1.8597276e-06 -1.2201773e-06 -3.6121431e-07 -0.0065654282 0 12857700 -0.0065654286 -0.0065654286 9.0559589e-08 1.816177e-06 -1.1916055e-06 -3.5289275e-07 -0.0065654286 0 12857800 -0.006565429 -0.006565429 8.83849e-08 1.7738785e-06 -1.1638665e-06 -3.4485734e-07 -0.006565429 0 12857900 -0.0065654293 -0.0065654293 8.625445e-08 1.7327923e-06 -1.1369331e-06 -3.3709588e-07 -0.0065654293 0 12858000 -0.0065654297 -0.0065654297 8.4167987e-08 1.6928798e-06 -1.110779e-06 -3.2959681e-07 -0.0065654297 0 12858100 -0.0065654301 -0.0065654301 8.2125225e-08 1.6541035e-06 -1.0853788e-06 -3.2234908e-07 -0.0065654301 0 12858200 -0.0065654304 -0.0065654304 8.0125784e-08 1.6164275e-06 -1.0607079e-06 -3.1534226e-07 -0.0065654304 0 12858300 -0.0065654308 -0.0065654308 7.8169253e-08 1.5798169e-06 -1.0367428e-06 -3.0856637e-07 -0.0065654308 0 12858400 -0.0065654311 -0.0065654311 7.6255167e-08 1.5442382e-06 -1.0134607e-06 -3.0201195e-07 -0.0065654311 0 12858500 -0.0065654315 -0.0065654315 7.4383031e-08 1.5096586e-06 -9.9083954e-07 -2.9566997e-07 -0.0065654315 0 12858600 -0.0065654318 -0.0065654318 7.2552301e-08 1.4760469e-06 -9.688581e-07 -2.8953186e-07 -0.0065654318 0 12858700 -0.0065654321 -0.0065654321 7.0762398e-08 1.4433725e-06 -9.474959e-07 -2.8358944e-07 -0.0065654321 0 12858800 -0.0065654325 -0.0065654325 6.901275e-08 1.4116063e-06 -9.2673315e-07 -2.7783488e-07 -0.0065654325 0 12858900 -0.0065654328 -0.0065654328 6.7302701e-08 1.3807197e-06 -9.0655076e-07 -2.7226082e-07 -0.0065654328 0 12859000 -0.0065654331 -0.0065654331 6.5631647e-08 1.3506854e-06 -8.8693028e-07 -2.6686013e-07 -0.0065654331 0 12859100 -0.0065654334 -0.0065654334 6.399891e-08 1.3214767e-06 -8.6785392e-07 -2.6162607e-07 -0.0065654334 0 12859200 -0.0065654337 -0.0065654337 6.2403824e-08 1.2930682e-06 -8.4930449e-07 -2.5655222e-07 -0.0065654337 0 12859300 -0.006565434 -0.006565434 6.0845713e-08 1.2654349e-06 -8.3126538e-07 -2.5163241e-07 -0.006565434 0 12859400 -0.0065654343 -0.0065654343 5.9323886e-08 1.238553e-06 -8.1372057e-07 -2.4686078e-07 -0.0065654343 0 12859500 -0.0065654346 -0.0065654346 5.7837647e-08 1.2123992e-06 -7.9665455e-07 -2.4223173e-07 -0.0065654346 0 12859600 -0.0065654349 -0.0065654349 5.6386301e-08 1.1869512e-06 -7.8005237e-07 -2.377399e-07 -0.0065654349 0 12859700 -0.0065654351 -0.0065654351 5.4969148e-08 1.1621872e-06 -7.6389958e-07 -2.3338017e-07 -0.0065654351 0 12859800 -0.0065654354 -0.0065654354 5.3585491e-08 1.1380863e-06 -7.4818221e-07 -2.2914766e-07 -0.0065654354 0 12859900 -0.0065654357 -0.0065654357 5.2234622e-08 1.1146283e-06 -7.3288677e-07 -2.2503768e-07 -0.0065654357 0 12860000 -0.006565436 -0.006565436 5.0915855e-08 1.0917935e-06 -7.1800021e-07 -2.2104576e-07 -0.006565436 0 12860100 -0.0065654362 -0.0065654362 4.962848e-08 1.069563e-06 -7.0350993e-07 -2.1716764e-07 -0.0065654362 0 12860200 -0.0065654365 -0.0065654365 4.8371824e-08 1.0479184e-06 -6.8940374e-07 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-0.0065654388 0 12861200 -0.006565439 -0.006565439 3.734807e-08 8.6006635e-07 -5.6706078e-07 -1.8096135e-07 -0.006565439 0 12861300 -0.0065654392 -0.0065654392 3.6385956e-08 8.4381386e-07 -5.5648242e-07 -1.7817356e-07 -0.0065654392 0 12861400 -0.0065654395 -0.0065654395 3.5446917e-08 8.2796849e-07 -5.4616994e-07 -1.754578e-07 -0.0065654395 0 12861500 -0.0065654397 -0.0065654397 3.4530397e-08 8.1251831e-07 -5.3611546e-07 -1.7281165e-07 -0.0065654397 0 12861600 -0.0065654399 -0.0065654399 3.3635829e-08 7.9745169e-07 -5.2631135e-07 -1.7023286e-07 -0.0065654399 0 12861700 -0.0065654402 -0.0065654402 3.2762665e-08 7.8275744e-07 -5.1675023e-07 -1.6771922e-07 -0.0065654402 0 12861800 -0.0065654404 -0.0065654404 3.1910368e-08 7.6842471e-07 -5.0742497e-07 -1.6526863e-07 -0.0065654404 0 12861900 -0.0065654406 -0.0065654406 3.1078415e-08 7.5444296e-07 -4.9832866e-07 -1.6287905e-07 -0.0065654406 0 12862000 -0.0065654408 -0.0065654408 3.0266296e-08 7.40802e-07 -4.8945458e-07 -1.6054853e-07 -0.0065654408 0 12862100 -0.0065654411 -0.0065654411 2.9473498e-08 7.2749199e-07 -4.807963e-07 -1.582752e-07 -0.0065654411 0 12862200 -0.0065654413 -0.0065654413 2.8699538e-08 7.1450338e-07 -4.7234753e-07 -1.5605724e-07 -0.0065654413 0 12862300 -0.0065654415 -0.0065654415 2.794393e-08 7.0182689e-07 -4.6410219e-07 -1.538929e-07 -0.0065654415 0 12862400 -0.0065654417 -0.0065654417 2.7206209e-08 6.8945361e-07 -4.5605444e-07 -1.5178054e-07 -0.0065654417 0 12862500 -0.0065654419 -0.0065654419 2.6485916e-08 6.7737481e-07 -4.4819856e-07 -1.497185e-07 -0.0065654419 0 12862600 -0.0065654421 -0.0065654421 2.5782593e-08 6.6558213e-07 -4.4052907e-07 -1.4770529e-07 -0.0065654421 0 12862700 -0.0065654423 -0.0065654423 2.509582e-08 6.540674e-07 -4.330406e-07 -1.4573934e-07 -0.0065654423 0 12862800 -0.0065654426 -0.0065654426 2.442516e-08 6.4282276e-07 -4.2572802e-07 -1.4381926e-07 -0.0065654426 0 12862900 -0.0065654428 -0.0065654428 2.3770207e-08 6.3184055e-07 -4.1858631e-07 -1.4194361e-07 -0.0065654428 0 12863000 -0.006565443 -0.006565443 2.313053e-08 6.2111335e-07 -4.1161065e-07 -1.4011112e-07 -0.006565443 0 12863100 -0.0065654432 -0.0065654432 2.2505753e-08 6.1063402e-07 -4.0479631e-07 -1.3832044e-07 -0.0065654432 0 12863200 -0.0065654434 -0.0065654434 2.18955e-08 6.003956e-07 -3.9813877e-07 -1.3657033e-07 -0.0065654434 0 12863300 -0.0065654436 -0.0065654436 2.1299358e-08 5.9039133e-07 -3.9163363e-07 -1.3485963e-07 -0.0065654436 0 12863400 -0.0065654438 -0.0065654438 2.0717e-08 5.8061471e-07 -3.8527659e-07 -1.3318712e-07 -0.0065654438 0 12863500 -0.006565444 -0.006565444 2.0148038e-08 5.7105939e-07 -3.7906356e-07 -1.3155172e-07 -0.006565444 0 12863600 -0.0065654442 -0.0065654442 1.9592149e-08 5.6171927e-07 -3.729905e-07 -1.2995233e-07 -0.0065654442 0 12863700 -0.0065654444 -0.0065654444 1.9048974e-08 5.5258837e-07 -3.6705354e-07 -1.2838791e-07 -0.0065654444 0 12863800 -0.0065654446 -0.0065654446 1.8518182e-08 5.4366093e-07 -3.6124892e-07 -1.2685747e-07 -0.0065654446 0 12863900 -0.0065654447 -0.0065654447 1.7999462e-08 5.3493138e-07 -3.5557298e-07 -1.2536001e-07 -0.0065654447 0 12864000 -0.0065654449 -0.0065654449 1.7492496e-08 5.2639432e-07 -3.5002222e-07 -1.2389462e-07 -0.0065654449 0 12864100 -0.0065654451 -0.0065654451 1.6996979e-08 5.1804447e-07 -3.4459318e-07 -1.2246035e-07 -0.0065654451 0 12864200 -0.0065654453 -0.0065654453 1.6512607e-08 5.0987675e-07 -3.3928256e-07 -1.2105637e-07 -0.0065654453 0 12864300 -0.0065654455 -0.0065654455 1.60391e-08 5.0188621e-07 -3.3408712e-07 -1.1968179e-07 -0.0065654455 0 12864400 -0.0065654457 -0.0065654457 1.5576166e-08 4.9406808e-07 -3.2900377e-07 -1.1833582e-07 -0.0065654457 0 12864500 -0.0065654459 -0.0065654459 1.5123533e-08 4.8641771e-07 -3.2402945e-07 -1.1701766e-07 -0.0065654459 0 12864600 -0.0065654461 -0.0065654461 1.4680952e-08 4.7893061e-07 -3.1916124e-07 -1.1572651e-07 -0.0065654461 0 12864700 -0.0065654463 -0.0065654463 1.4248141e-08 4.716024e-07 -3.143963e-07 -1.1446168e-07 -0.0065654463 0 12864800 -0.0065654464 -0.0065654464 1.3824856e-08 4.6442885e-07 -3.0973186e-07 -1.1322242e-07 -0.0065654464 0 12864900 -0.0065654466 -0.0065654466 1.341084e-08 4.5740584e-07 -3.0516526e-07 -1.1200806e-07 -0.0065654466 0 12865000 -0.0065654468 -0.0065654468 1.3005873e-08 4.5052939e-07 -3.0069387e-07 -1.108179e-07 -0.0065654468 0 12865100 -0.006565447 -0.006565447 1.2609701e-08 4.4379564e-07 -2.9631522e-07 -1.0965131e-07 -0.006565447 0 12865200 -0.0065654472 -0.0065654472 1.2222107e-08 4.3720081e-07 -2.9202682e-07 -1.0850767e-07 -0.0065654472 0 12865300 -0.0065654473 -0.0065654473 1.1842887e-08 4.3074132e-07 -2.8782632e-07 -1.0738633e-07 -0.0065654473 0 12865400 -0.0065654475 -0.0065654475 1.1471796e-08 4.2441357e-07 -2.8371143e-07 -1.0628675e-07 -0.0065654475 0 12865500 -0.0065654477 -0.0065654477 1.1108644e-08 4.1821416e-07 -2.796799e-07 -1.0520832e-07 -0.0065654477 0 12865600 -0.0065654479 -0.0065654479 1.0753222e-08 4.1213977e-07 -2.7572959e-07 -1.0415052e-07 -0.0065654479 0 12865700 -0.006565448 -0.006565448 1.040534e-08 4.0618717e-07 -2.7185837e-07 -1.0311278e-07 -0.006565448 0 12865800 -0.0065654482 -0.0065654482 1.0064795e-08 4.003532e-07 -2.680642e-07 -1.0209461e-07 -0.0065654482 0 12865900 -0.0065654484 -0.0065654484 9.7314013e-09 3.9463484e-07 -2.6434514e-07 -1.0109549e-07 -0.0065654484 0 12866000 -0.0065654485 -0.0065654485 9.4049951e-09 3.8902914e-07 -2.6069923e-07 -1.0011493e-07 -0.0065654485 0 12866100 -0.0065654487 -0.0065654487 9.085368e-09 3.8353321e-07 -2.5712463e-07 -9.9152474e-08 -0.0065654487 0 12866200 -0.0065654489 -0.0065654489 8.7723784e-09 3.781443e-07 -2.5361951e-07 -9.8207649e-08 -0.0065654489 0 12866300 -0.0065654491 -0.0065654491 8.4658322e-09 3.7285966e-07 -2.5018213e-07 -9.7280032e-08 -0.0065654491 0 12866400 -0.0065654492 -0.0065654492 8.1655974e-09 3.6767671e-07 -2.4681076e-07 -9.6369159e-08 -0.0065654492 0 12866500 -0.0065654494 -0.0065654494 7.8714897e-09 3.6259287e-07 -2.4350376e-07 -9.5474643e-08 -0.0065654494 0 12866600 -0.0065654496 -0.0065654496 7.5833711e-09 3.5760569e-07 -2.4025952e-07 -9.459606e-08 -0.0065654496 0 12866700 -0.0065654497 -0.0065654497 7.3010864e-09 3.5271276e-07 -2.3707648e-07 -9.373302e-08 -0.0065654497 0 12866800 -0.0065654499 -0.0065654499 7.0244901e-09 3.4791173e-07 -2.3395311e-07 -9.2885145e-08 -0.0065654499 0 12866900 -0.0065654501 -0.0065654501 6.7534296e-09 3.4320033e-07 -2.3088795e-07 -9.2052086e-08 -0.0065654501 0 12866958 -0.0065654501 -0.0065654501 6.5987051e-09 3.4050792e-07 -2.2913626e-07 -9.1575547e-08 -0.0065654501 0 Loop time of 43.9731 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656542515004 -0.0065654501451 -0.00656545014673 Force two-norm initial, final = 7.11193e-06 1.27618e-06 Force max component initial, final = 6.35139e-06 2.04135e-07 Final line search alpha, max atom move = 1 2.04135e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98155 | 0.98155 | 0.98155 | 0.0 | 2.23 Output | 0.064783 | 0.064783 | 0.064783 | 0.0 | 0.15 Modify | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.12 Other | | 3.3 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12866958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12866958 -0.0065656109 -0.0065656109 -0.00021786251 0.00017780431 -0.00021824766 -0.00061314417 -0.0065656109 0 12867000 -0.006565611 -0.006565611 -5.193344e-07 2.3163831e-05 -8.881276e-06 -1.5840558e-05 -0.006565611 0 12867100 -0.0065656111 -0.0065656111 -2.2820735e-08 -9.7401386e-09 -1.638773e-08 -4.2334337e-08 -0.0065656111 0 12867200 -0.0065656113 -0.0065656113 -2.235214e-08 -5.1326378e-08 2.2693265e-08 -3.8423309e-08 -0.0065656113 0 12867300 -0.0065656114 -0.0065656114 -2.1845893e-08 -4.5863706e-08 1.9263574e-08 -3.8937545e-08 -0.0065656114 0 12867400 -0.0065656116 -0.0065656116 -2.1358181e-08 -4.0490251e-08 1.5838729e-08 -3.9423022e-08 -0.0065656116 0 12867500 -0.0065656117 -0.0065656117 -2.0888502e-08 -3.5327109e-08 1.2548224e-08 -3.988662e-08 -0.0065656117 0 12867600 -0.0065656119 -0.0065656119 -2.0436195e-08 -3.0367388e-08 9.3878213e-09 -4.0329017e-08 -0.0065656119 0 12867700 -0.006565612 -0.006565612 -2.0000621e-08 -2.5604077e-08 6.3530709e-09 -4.0750857e-08 -0.006565612 0 12867800 -0.0065656122 -0.0065656122 -1.9581172e-08 -2.1030396e-08 3.43964e-09 -4.1152759e-08 -0.0065656122 0 12867900 -0.0065656123 -0.0065656123 -1.9177268e-08 -1.6639805e-08 6.4335778e-10 -4.1535358e-08 -0.0065656123 0 12868000 -0.0065656125 -0.0065656125 -1.8788331e-08 -1.2425974e-08 -2.0397884e-09 -4.189923e-08 -0.0065656125 0 12868100 -0.0065656126 -0.0065656126 -1.8413831e-08 -8.3827862e-09 -4.6137165e-09 -4.224499e-08 -0.0065656126 0 12868200 -0.0065656128 -0.0065656128 -1.8053238e-08 -4.5043501e-09 -7.0821669e-09 -4.2573197e-08 -0.0065656128 0 12868300 -0.0065656129 -0.0065656129 -1.7706055e-08 -7.8494972e-10 -9.4488127e-09 -4.2884403e-08 -0.0065656129 0 12868400 -0.0065656131 -0.0065656131 -1.7371793e-08 2.7809063e-09 -1.171713e-08 -4.3179153e-08 -0.0065656131 0 12868500 -0.0065656132 -0.0065656132 -1.7049996e-08 6.1985534e-09 -1.3890554e-08 -4.3457988e-08 -0.0065656132 0 12868600 -0.0065656134 -0.0065656134 -1.674022e-08 9.4731164e-09 -1.5972349e-08 -4.3721426e-08 -0.0065656134 0 12868700 -0.0065656135 -0.0065656135 -1.6442018e-08 1.2609596e-08 -1.7965691e-08 -4.3969958e-08 -0.0065656135 0 12868800 -0.0065656136 -0.0065656136 -1.6154992e-08 1.5612745e-08 -1.9873643e-08 -4.4204078e-08 -0.0065656136 0 12868900 -0.0065656138 -0.0065656138 -1.5878734e-08 1.8487227e-08 -2.169917e-08 -4.442426e-08 -0.0065656138 0 12869000 -0.0065656139 -0.0065656139 -1.5612865e-08 2.1237518e-08 -2.3445134e-08 -4.4630981e-08 -0.0065656139 0 12869100 -0.0065656141 -0.0065656141 -1.5357017e-08 2.3867938e-08 -2.5114304e-08 -4.4824686e-08 -0.0065656141 0 12869200 -0.0065656142 -0.0065656142 -1.5110831e-08 2.6382672e-08 -2.6709358e-08 -4.5005806e-08 -0.0065656142 0 12869300 -0.0065656144 -0.0065656144 -1.4873966e-08 2.8785749e-08 -2.8232871e-08 -4.5174775e-08 -0.0065656144 0 12869400 -0.0065656145 -0.0065656145 -1.4646087e-08 3.1081081e-08 -2.9687338e-08 -4.5332005e-08 -0.0065656145 0 12869500 -0.0065656146 -0.0065656146 -1.4426882e-08 3.3272426e-08 -3.1075176e-08 -4.5477898e-08 -0.0065656146 0 12869600 -0.0065656148 -0.0065656148 -1.421604e-08 3.5363434e-08 -3.239871e-08 -4.5612843e-08 -0.0065656148 0 12869700 -0.0065656149 -0.0065656149 -1.4013278e-08 3.7357607e-08 -3.3660209e-08 -4.5737231e-08 -0.0065656149 0 12869800 -0.0065656151 -0.0065656151 -1.3818294e-08 3.925836e-08 -3.4861823e-08 -4.5851418e-08 -0.0065656151 0 12869900 -0.0065656152 -0.0065656152 -1.3630817e-08 4.1068979e-08 -3.600568e-08 -4.595575e-08 -0.0065656152 0 12870000 -0.0065656153 -0.0065656153 -1.345059e-08 4.2792612e-08 -3.7093786e-08 -4.6050598e-08 -0.0065656153 0 12870100 -0.0065656155 -0.0065656155 -1.3277356e-08 4.4432334e-08 -3.8128116e-08 -4.6136287e-08 -0.0065656155 0 12870200 -0.0065656156 -0.0065656156 -1.3110871e-08 4.5991113e-08 -3.9110583e-08 -4.6213143e-08 -0.0065656156 0 12870300 -0.0065656157 -0.0065656157 -1.2950899e-08 4.7471794e-08 -4.0043e-08 -4.6281491e-08 -0.0065656157 0 12870400 -0.0065656159 -0.0065656159 -1.2797205e-08 4.8877143e-08 -4.0927136e-08 -4.6341623e-08 -0.0065656159 0 12870500 -0.006565616 -0.006565616 -1.2649577e-08 5.020986e-08 -4.1764726e-08 -4.6393866e-08 -0.006565616 0 12870600 -0.0065656161 -0.0065656161 -1.2507786e-08 5.1472478e-08 -4.2557383e-08 -4.6438453e-08 -0.0065656161 0 12870700 -0.0065656163 -0.0065656163 -1.2371647e-08 5.2667508e-08 -4.3306744e-08 -4.6475705e-08 -0.0065656163 0 12870800 -0.0065656164 -0.0065656164 -1.224095e-08 5.3797362e-08 -4.4014328e-08 -4.6505886e-08 -0.0065656164 0 12870900 -0.0065656165 -0.0065656165 -1.2115516e-08 5.4864359e-08 -4.4681644e-08 -4.6529262e-08 -0.0065656165 0 12871000 -0.0065656167 -0.0065656167 -1.1995149e-08 5.5870739e-08 -4.5310109e-08 -4.6546077e-08 -0.0065656167 0 12871100 -0.0065656168 -0.0065656168 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12876500 -0.0065656235 -0.0065656235 -9.7452273e-09 6.0286598e-08 -4.7284947e-08 -4.2237333e-08 -0.0065656235 0 12876600 -0.0065656236 -0.0065656236 -9.7448997e-09 5.9921247e-08 -4.7036729e-08 -4.2119217e-08 -0.0065656236 0 12876700 -0.0065656237 -0.0065656237 -9.7451958e-09 5.9550172e-08 -4.6784909e-08 -4.200085e-08 -0.0065656237 0 12876800 -0.0065656238 -0.0065656238 -9.7460921e-09 5.9173659e-08 -4.6529678e-08 -4.1882257e-08 -0.0065656238 0 12876900 -0.006565624 -0.006565624 -9.7475561e-09 5.8792013e-08 -4.6271209e-08 -4.1763472e-08 -0.006565624 0 12876958 -0.006565624 -0.006565624 -9.7486668e-09 5.8568407e-08 -4.6119896e-08 -4.1694511e-08 -0.006565624 0 Loop time of 43.8621 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656561089006 -0.00656562402904 -0.00656562403019 Force two-norm initial, final = 2.17323e-06 1.07185e-06 Force max component initial, final = 1.61871e-06 1.81141e-07 Final line search alpha, max atom move = 1 1.81141e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.582 | 39.582 | 39.582 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0312 | 1.0312 | 1.0312 | 0.0 | 2.35 Output | 0.023856 | 0.023856 | 0.023856 | 0.0 | 0.05 Modify | 0.051378 | 0.051378 | 0.051378 | 0.0 | 0.12 Other | | 3.174 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12876958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12876958 -0.0065663308 -0.0065663308 -0.0009792612 0.0011685276 -0.0012202538 -0.0028860574 -0.0065663308 0 12877000 -0.0065663315 -0.0065663315 -2.3915097e-06 0.00013097792 -6.2742944e-05 -7.5409503e-05 -0.0065663315 0 12877100 -0.0065663318 -0.0065663318 -1.929993e-07 -1.695477e-06 9.9515725e-07 1.2132182e-07 -0.0065663318 0 12877200 -0.0065663322 -0.0065663322 -1.8775173e-07 -1.931242e-06 1.2309406e-06 1.3704628e-07 -0.0065663322 0 12877300 -0.0065663325 -0.0065663325 -1.8234331e-07 -1.8803704e-06 1.1989755e-06 1.3436498e-07 -0.0065663325 0 12877400 -0.0065663328 -0.0065663328 -1.7713818e-07 -1.8302317e-06 1.1671242e-06 1.316929e-07 -0.0065663328 0 12877500 -0.0065663331 -0.0065663331 -1.7212841e-07 -1.7815741e-06 1.1361912e-06 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-0.0065663466 0 12886600 -0.0065663467 -0.0065663467 -3.2416495e-08 -2.4311204e-07 1.4869619e-07 -2.8336321e-09 -0.0065663467 0 12886700 -0.0065663468 -0.0065663468 -3.2098855e-08 -2.3927501e-07 1.4622133e-07 -3.2428815e-09 -0.0065663468 0 12886800 -0.006566347 -0.006566347 -3.1788767e-08 -2.3553103e-07 1.4380665e-07 -3.641923e-09 -0.006566347 0 12886900 -0.0065663471 -0.0065663471 -3.1486003e-08 -2.3187757e-07 1.4145053e-07 -4.030972e-09 -0.0065663471 0 12886958 -0.0065663471 -0.0065663471 -3.131367e-08 -2.2979905e-07 1.4011019e-07 -4.2521562e-09 -0.0065663471 0 Loop time of 43.8547 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656633081806 -0.00656634711962 -0.0065663471207 Force two-norm initial, final = 9.03748e-06 1.03738e-06 Force max component initial, final = 7.61912e-06 1.61224e-07 Final line search alpha, max atom move = 1 1.61224e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.674 | 39.674 | 39.674 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0567 | 1.0567 | 1.0567 | 0.0 | 2.41 Output | 0.003475 | 0.003475 | 0.003475 | 0.0 | 0.01 Modify | 0.051547 | 0.051547 | 0.051547 | 0.0 | 0.12 Other | | 3.069 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12886958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12886958 -0.006567544 -0.006567544 -0.0016580618 0.0021291177 -0.0021863582 -0.0049169447 -0.006567544 0 12887000 -0.006567546 -0.006567546 -4.0784984e-06 0.00023465977 -0.00011741309 -0.00012948217 -0.006567546 0 12887100 -0.0065675469 -0.0065675469 -3.7270909e-07 -2.9448654e-06 1.7427375e-06 8.4000576e-08 -0.0065675469 0 12887200 -0.0065675479 -0.0065675479 -3.6180706e-07 -3.3831172e-06 2.1784318e-06 1.1926426e-07 -0.0065675479 0 12887300 -0.0065675488 -0.0065675488 -3.5070417e-07 -3.2999649e-06 2.1264497e-06 1.2140269e-07 -0.0065675488 0 12887400 -0.0065675496 -0.0065675496 -3.400537e-07 -3.2177615e-06 2.0744006e-06 1.2319977e-07 -0.0065675496 0 12887500 -0.0065675504 -0.0065675504 -3.2983575e-07 -3.1378826e-06 2.0237525e-06 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12896600 -0.0065675775 -0.0065675775 -5.7334524e-08 -5.1065751e-07 3.2506986e-07 1.3584081e-08 -0.0065675775 0 12896700 -0.0065675776 -0.0065675776 -5.6711839e-08 -5.0339662e-07 3.203144e-07 1.2946696e-08 -0.0065675776 0 12896800 -0.0065675778 -0.0065675778 -5.6103098e-08 -4.962971e-07 3.1566475e-07 1.2323052e-08 -0.0065675778 0 12896900 -0.006567578 -0.006567578 -5.5507913e-08 -4.8935472e-07 3.1111814e-07 1.1712838e-08 -0.006567578 0 12896958 -0.006567578 -0.006567578 -5.5168768e-08 -4.8539852e-07 3.0852726e-07 1.1364957e-08 -0.006567578 0 Loop time of 43.9076 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656754402311 -0.00656757803896 -0.00656757804049 Force two-norm initial, final = 1.56106e-05 1.23411e-06 Force max component initial, final = 1.29798e-05 1.93777e-07 Final line search alpha, max atom move = 1 1.93777e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.641 | 39.641 | 39.641 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.032 | 1.032 | 1.032 | 0.0 | 2.35 Output | 0.044263 | 0.044263 | 0.044263 | 0.0 | 0.10 Modify | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.07 Other | | 3.16 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12896958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12896958 -0.0065691695 -0.0065691695 -0.0021946299 0.0030535861 -0.00310574 -0.0065317357 -0.0065691695 0 12897000 -0.0065691731 -0.0065691731 -5.4063927e-06 0.00033198706 -0.00017463357 -0.00017357267 -0.0065691731 0 12897100 -0.006569175 -0.006569175 -5.2006561e-07 -3.5293116e-06 2.0940068e-06 -1.2489205e-07 -0.006569175 0 12897200 -0.0065691767 -0.0065691767 -5.041812e-07 -4.1808413e-06 2.7341465e-06 -6.5848763e-08 -0.0065691767 0 12897300 -0.0065691784 -0.0065691784 -4.8809673e-07 -4.0826087e-06 2.6726915e-06 -5.4373004e-08 -0.0065691784 0 12897400 -0.00656918 -0.00656918 -4.7270413e-07 -3.9850525e-06 2.6106973e-06 -4.3757174e-08 -0.00656918 0 12897500 -0.0065691815 -0.0065691815 -4.57971e-07 -3.8901711e-06 2.550275e-06 -3.4016915e-08 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-0.0065692313 -0.0065692313 -8.0075464e-08 -6.9197226e-07 4.514774e-07 2.6847237e-10 -0.0065692313 0 12906700 -0.0065692316 -0.0065692316 -7.9224733e-08 -6.8266471e-07 4.4524721e-07 -2.566985e-10 -0.0065692316 0 12906800 -0.0065692318 -0.0065692318 -7.8392373e-08 -6.7355614e-07 4.3915034e-07 -7.7131712e-10 -0.0065692318 0 12906900 -0.0065692321 -0.0065692321 -7.7577879e-08 -6.6464144e-07 4.3318336e-07 -1.2755589e-09 -0.0065692321 0 12906958 -0.0065692322 -0.0065692322 -7.7113465e-08 -6.5955781e-07 4.2978074e-07 -1.5633249e-09 -0.0065692322 0 Loop time of 43.7933 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656916948405 -0.0065692322012 -0.00656923220371 Force two-norm initial, final = 2.11847e-05 1.58242e-06 Force max component initial, final = 1.72406e-05 3.10563e-07 Final line search alpha, max atom move = 1 3.10563e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0268 | 1.0268 | 1.0268 | 0.0 | 2.34 Output | 0.019837 | 0.019837 | 0.019837 | 0.0 | 0.05 Modify | 0.072091 | 0.072091 | 0.072091 | 0.0 | 0.16 Other | | 3.098 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12906958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12906958 -0.0065710732 -0.0065710732 -0.002519567 0.0039280905 -0.0039600813 -0.0075267102 -0.0065710732 0 12907000 -0.0065710784 -0.0065710784 -6.1822728e-06 0.00041934591 -0.00023573437 -0.00020215835 -0.0065710784 0 12907100 -0.0065710811 -0.0065710811 -5.9293997e-07 -3.2959395e-06 1.9377487e-06 -4.2062912e-07 -0.0065710811 0 12907200 -0.0065710836 -0.0065710836 -5.7438491e-07 -4.1685303e-06 2.7845892e-06 -3.3921358e-07 -0.0065710836 0 12907300 -0.0065710861 -0.0065710861 -5.5561706e-07 -4.0742373e-06 2.725331e-06 -3.1794487e-07 -0.0065710861 0 12907400 -0.0065710884 -0.0065710884 -5.3768976e-07 -3.9798787e-06 2.6648123e-06 -2.9800283e-07 -0.0065710884 0 12907500 -0.0065710907 -0.0065710907 -5.2056229e-07 -3.8880557e-06 2.6057474e-06 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-0.006571162 -0.006571162 -1.0644088e-07 -8.4752684e-07 5.6863563e-07 -4.0431427e-08 -0.006571162 0 12915700 -0.0065711624 -0.0065711624 -1.0526734e-07 -8.35753e-07 5.6052622e-07 -4.0575226e-08 -0.0065711624 0 12915800 -0.0065711629 -0.0065711629 -1.041201e-07 -8.2423481e-07 5.5259269e-07 -4.0718172e-08 -0.0065711629 0 12915900 -0.0065711633 -0.0065711633 -1.0299837e-07 -8.1296568e-07 5.4483057e-07 -4.0860012e-08 -0.0065711633 0 12916000 -0.0065711637 -0.0065711637 -1.019014e-07 -8.0193921e-07 5.3723552e-07 -4.1000526e-08 -0.0065711637 0 12916100 -0.0065711641 -0.0065711641 -1.0082848e-07 -7.911492e-07 5.2980329e-07 -4.1139534e-08 -0.0065711641 0 12916200 -0.0065711645 -0.0065711645 -9.9778883e-08 -7.8058959e-07 5.2252979e-07 -4.1276842e-08 -0.0065711645 0 12916300 -0.0065711649 -0.0065711649 -9.8751949e-08 -7.7025454e-07 5.1541098e-07 -4.1412291e-08 -0.0065711649 0 12916400 -0.0065711653 -0.0065711653 -9.7747017e-08 -7.6013828e-07 5.0844298e-07 -4.1545755e-08 -0.0065711653 0 12916500 -0.0065711657 -0.0065711657 -9.6763458e-08 -7.502353e-07 5.01622e-07 -4.1677078e-08 -0.0065711657 0 12916600 -0.0065711661 -0.0065711661 -9.5800671e-08 -7.4054019e-07 4.9494435e-07 -4.1806172e-08 -0.0065711661 0 12916700 -0.0065711665 -0.0065711665 -9.4858052e-08 -7.3104768e-07 4.8840644e-07 -4.1932915e-08 -0.0065711665 0 12916800 -0.0065711669 -0.0065711669 -9.3935046e-08 -7.2175268e-07 4.8200478e-07 -4.2057234e-08 -0.0065711669 0 12916900 -0.0065711673 -0.0065711673 -9.303111e-08 -7.1265023e-07 4.7573596e-07 -4.2179054e-08 -0.0065711673 0 12916958 -0.0065711675 -0.0065711675 -9.2515351e-08 -7.0745712e-07 4.721596e-07 -4.2248537e-08 -0.0065711675 0 Loop time of 43.8388 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657107315205 -0.00657116752034 -0.00657116752419 Force two-norm initial, final = 2.52809e-05 1.96338e-06 Force max component initial, final = 1.9864e-05 4.12371e-07 Final line search alpha, max atom move = 1 4.12371e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.442 | 39.442 | 39.442 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0477 | 1.0477 | 1.0477 | 0.0 | 2.39 Output | 0.023843 | 0.023843 | 0.023843 | 0.0 | 0.05 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.26 Other | | 3.213 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12916958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12916958 -0.0065730494 -0.0065730494 -0.0025501039 0.0047232198 -0.00471733 -0.0076562016 -0.0065730494 0 12917000 -0.0065730558 -0.0065730558 -6.1985364e-06 0.00049074103 -0.00030107139 -0.00020826525 -0.0065730558 0 12917100 -0.0065730588 -0.0065730588 -5.6036005e-07 -2.2429174e-06 1.2288735e-06 -6.6703625e-07 -0.0065730588 0 12917200 -0.0065730618 -0.0065730618 -5.4281351e-07 -3.3325721e-06 2.2762251e-06 -5.720935e-07 -0.0065730618 0 12917300 -0.0065730646 -0.0065730646 -5.2497579e-07 -3.2599507e-06 2.2305699e-06 -5.4554659e-07 -0.0065730646 0 12917400 -0.0065730673 -0.0065730673 -5.0796355e-07 -3.1861496e-06 2.1827675e-06 -5.2050856e-07 -0.0065730673 0 12917500 -0.0065730699 -0.0065730699 -4.91736e-07 -3.1143219e-06 2.1360617e-06 -4.9694776e-07 -0.0065730699 0 12917600 -0.0065730724 -0.0065730724 -4.7625154e-07 -3.0444204e-06 2.0904409e-06 -4.7477515e-07 -0.0065730724 0 12917700 -0.0065730748 -0.0065730748 -4.6147097e-07 -2.9763901e-06 2.0458841e-06 -4.5390687e-07 -0.0065730748 0 12917800 -0.0065730772 -0.0065730772 -4.4735729e-07 -2.9101778e-06 2.0023701e-06 -4.3426414e-07 -0.0065730772 0 12917900 -0.0065730794 -0.0065730794 -4.3387563e-07 -2.8457319e-06 1.959878e-06 -4.1577302e-07 -0.0065730794 0 12918000 -0.0065730816 -0.0065730816 -4.2099307e-07 -2.7830022e-06 1.918387e-06 -3.9836406e-07 -0.0065730816 0 12918100 -0.0065730837 -0.0065730837 -4.0867858e-07 -2.72194e-06 1.8778763e-06 -3.8197203e-07 -0.0065730837 0 12918200 -0.0065730858 -0.0065730858 -3.9690286e-07 -2.6624982e-06 1.8383253e-06 -3.665357e-07 -0.0065730858 0 12918300 -0.0065730878 -0.0065730878 -3.8563824e-07 -2.6046309e-06 1.7997138e-06 -3.5199754e-07 -0.0065730878 0 12918400 -0.0065730897 -0.0065730897 -3.7485865e-07 -2.5482937e-06 1.7620213e-06 -3.3830355e-07 -0.0065730897 0 12918500 -0.0065730915 -0.0065730915 -3.6453941e-07 -2.4934433e-06 1.725228e-06 -3.2540298e-07 -0.0065730915 0 12918600 -0.0065730933 -0.0065730933 -3.5465727e-07 -2.4400378e-06 1.6893142e-06 -3.1324819e-07 -0.0065730933 0 12918700 -0.0065730951 -0.0065730951 -3.4519023e-07 -2.3880366e-06 1.6542603e-06 -3.0179441e-07 -0.0065730951 0 12918800 -0.0065730968 -0.0065730968 -3.3611753e-07 -2.3374001e-06 1.6200471e-06 -2.9099959e-07 -0.0065730968 0 12918900 -0.0065730984 -0.0065730984 -3.2741954e-07 -2.2880899e-06 1.5866555e-06 -2.8082427e-07 -0.0065730984 0 12919000 -0.0065731 -0.0065731 -3.1907771e-07 -2.2400688e-06 1.554067e-06 -2.7123129e-07 -0.0065731 0 12919100 -0.0065731016 -0.0065731016 -3.1107452e-07 -2.1933007e-06 1.522263e-06 -2.6218586e-07 -0.0065731016 0 12919200 -0.0065731031 -0.0065731031 -3.0339339e-07 -2.1477505e-06 1.4912255e-06 -2.536552e-07 -0.0065731031 0 12919300 -0.0065731046 -0.0065731046 -2.9601863e-07 -2.1033839e-06 1.4609366e-06 -2.4560856e-07 -0.0065731046 0 12919400 -0.006573106 -0.006573106 -2.8893543e-07 -2.060168e-06 1.4313787e-06 -2.3801703e-07 -0.006573106 0 12919500 -0.0065731074 -0.0065731074 -2.8212975e-07 -2.0180705e-06 1.4025347e-06 -2.3085346e-07 -0.0065731074 0 12919600 -0.0065731088 -0.0065731088 -2.7558833e-07 -1.9770603e-06 1.3743877e-06 -2.2409235e-07 -0.0065731088 0 12919700 -0.0065731101 -0.0065731101 -2.692986e-07 -1.9371071e-06 1.346921e-06 -2.177097e-07 -0.0065731101 0 12919800 -0.0065731114 -0.0065731114 -2.6324866e-07 -1.8981813e-06 1.3201183e-06 -2.1168299e-07 -0.0065731114 0 12919900 -0.0065731126 -0.0065731126 -2.5742725e-07 -1.8602544e-06 1.2939637e-06 -2.0599105e-07 -0.0065731126 0 12920000 -0.0065731139 -0.0065731139 -2.518237e-07 -1.8232986e-06 1.2684414e-06 -2.0061399e-07 -0.0065731139 0 12920100 -0.0065731151 -0.0065731151 -2.4642791e-07 -1.7872869e-06 1.2435362e-06 -1.955331e-07 -0.0065731151 0 12920200 -0.0065731163 -0.0065731163 -2.4123032e-07 -1.7521932e-06 1.219233e-06 -1.9073084e-07 -0.0065731163 0 12920300 -0.0065731174 -0.0065731174 -2.3622183e-07 -1.7179919e-06 1.1955171e-06 -1.8619064e-07 -0.0065731174 0 12920400 -0.0065731186 -0.0065731186 -2.3139384e-07 -1.6846584e-06 1.1723739e-06 -1.8189703e-07 -0.0065731186 0 12920500 -0.0065731197 -0.0065731197 -2.267382e-07 -1.6521687e-06 1.1497895e-06 -1.7783541e-07 -0.0065731197 0 12920600 -0.0065731208 -0.0065731208 -2.2224717e-07 -1.6204994e-06 1.1277499e-06 -1.7399205e-07 -0.0065731208 0 12920700 -0.0065731218 -0.0065731218 -2.179134e-07 -1.5896279e-06 1.1062418e-06 -1.7035407e-07 -0.0065731218 0 12920800 -0.0065731229 -0.0065731229 -2.1372995e-07 -1.5595322e-06 1.0852517e-06 -1.6690936e-07 -0.0065731229 0 12920900 -0.0065731239 -0.0065731239 -2.0969018e-07 -1.5301909e-06 1.0647669e-06 -1.6364654e-07 -0.0065731239 0 12921000 -0.0065731249 -0.0065731249 -2.0578783e-07 -1.5015833e-06 1.0447747e-06 -1.6055488e-07 -0.0065731249 0 12921100 -0.0065731259 -0.0065731259 -2.0201692e-07 -1.4736892e-06 1.0252627e-06 -1.576243e-07 -0.0065731259 0 12921200 -0.0065731269 -0.0065731269 -1.983718e-07 -1.4464889e-06 1.0062189e-06 -1.5484537e-07 -0.0065731269 0 12921300 -0.0065731278 -0.0065731278 -1.948471e-07 -1.4199636e-06 9.876315e-07 -1.5220919e-07 -0.0065731278 0 12921400 -0.0065731288 -0.0065731288 -1.9143769e-07 -1.3940947e-06 9.6948896e-07 -1.4970738e-07 -0.0065731288 0 12921500 -0.0065731297 -0.0065731297 -1.8813871e-07 -1.3688641e-06 9.5178008e-07 -1.4733207e-07 -0.0065731297 0 12921600 -0.0065731306 -0.0065731306 -1.8494555e-07 -1.3442546e-06 9.3449384e-07 -1.4507589e-07 -0.0065731306 0 12921700 -0.0065731315 -0.0065731315 -1.8185379e-07 -1.3202491e-06 9.1761957e-07 -1.4293186e-07 -0.0065731315 0 12921800 -0.0065731324 -0.0065731324 -1.7885927e-07 -1.2968311e-06 9.0114679e-07 -1.4089345e-07 -0.0065731324 0 12921900 -0.0065731332 -0.0065731332 -1.7595799e-07 -1.2739848e-06 8.850653e-07 -1.389545e-07 -0.0065731332 0 12922000 -0.0065731341 -0.0065731341 -1.7314616e-07 -1.2516944e-06 8.6936516e-07 -1.3710924e-07 -0.0065731341 0 12922100 -0.0065731349 -0.0065731349 -1.7042019e-07 -1.229945e-06 8.5403663e-07 -1.3535223e-07 -0.0065731349 0 12922200 -0.0065731357 -0.0065731357 -1.6777664e-07 -1.2087218e-06 8.3907025e-07 -1.3367836e-07 -0.0065731357 0 12922300 -0.0065731366 -0.0065731366 -1.6521222e-07 -1.1880106e-06 8.2445678e-07 -1.3208281e-07 -0.0065731366 0 12922400 -0.0065731374 -0.0065731374 -1.6272382e-07 -1.1677976e-06 8.101872e-07 -1.3056104e-07 -0.0065731374 0 12922500 -0.0065731382 -0.0065731382 -1.6030846e-07 -1.1480693e-06 7.9625273e-07 -1.2910883e-07 -0.0065731382 0 12922600 -0.0065731389 -0.0065731389 -1.5796329e-07 -1.1288125e-06 7.8264481e-07 -1.2772215e-07 -0.0065731389 0 12922700 -0.0065731397 -0.0065731397 -1.5568563e-07 -1.1100147e-06 7.6935508e-07 -1.2639723e-07 -0.0065731397 0 12922800 -0.0065731405 -0.0065731405 -1.5347288e-07 -1.0916635e-06 7.563754e-07 -1.2513055e-07 -0.0065731405 0 12922900 -0.0065731412 -0.0065731412 -1.5132259e-07 -1.0737468e-06 7.4369783e-07 -1.2391878e-07 -0.0065731412 0 12923000 -0.006573142 -0.006573142 -1.492324e-07 -1.0562531e-06 7.3131463e-07 -1.2275876e-07 -0.006573142 0 12923100 -0.0065731427 -0.0065731427 -1.4720005e-07 -1.0391709e-06 7.1921828e-07 -1.2164756e-07 -0.0065731427 0 12923200 -0.0065731434 -0.0065731434 -1.4522342e-07 -1.0224893e-06 7.0740142e-07 -1.2058239e-07 -0.0065731434 0 12923300 -0.0065731441 -0.0065731441 -1.4330044e-07 -1.0061976e-06 6.9585691e-07 -1.1956065e-07 -0.0065731441 0 12923400 -0.0065731448 -0.0065731448 -1.4142917e-07 -9.9028537e-07 6.8457776e-07 -1.1857991e-07 -0.0065731448 0 12923500 -0.0065731455 -0.0065731455 -1.3960773e-07 -9.7474255e-07 6.7355719e-07 -1.1763782e-07 -0.0065731455 0 12923600 -0.0065731462 -0.0065731462 -1.3783431e-07 -9.595593e-07 6.6278858e-07 -1.1673222e-07 -0.0065731462 0 12923700 -0.0065731469 -0.0065731469 -1.3610722e-07 -9.4472609e-07 6.5226549e-07 -1.1586104e-07 -0.0065731469 0 12923800 -0.0065731476 -0.0065731476 -1.3442481e-07 -9.3023364e-07 6.4198163e-07 -1.1502241e-07 -0.0065731476 0 12923900 -0.0065731483 -0.0065731483 -1.3278552e-07 -9.1607295e-07 6.3193088e-07 -1.1421448e-07 -0.0065731483 0 12924000 -0.0065731489 -0.0065731489 -1.3118783e-07 -9.0223526e-07 6.2210731e-07 -1.1343554e-07 -0.0065731489 0 12924100 -0.0065731496 -0.0065731496 -1.2963032e-07 -8.8871204e-07 6.125051e-07 -1.1268401e-07 -0.0065731496 0 12924200 -0.0065731502 -0.0065731502 -1.281116e-07 -8.7549505e-07 6.031186e-07 -1.1195835e-07 -0.0065731502 0 12924300 -0.0065731509 -0.0065731509 -1.2663035e-07 -8.6257623e-07 5.9394233e-07 -1.1125716e-07 -0.0065731509 0 12924400 -0.0065731515 -0.0065731515 -1.2518532e-07 -8.4994776e-07 5.8497091e-07 -1.1057911e-07 -0.0065731515 0 12924500 -0.0065731522 -0.0065731522 -1.2377528e-07 -8.3760206e-07 5.7619913e-07 -1.0992292e-07 -0.0065731522 0 12924600 -0.0065731528 -0.0065731528 -1.2239907e-07 -8.2553173e-07 5.6762193e-07 -1.0928741e-07 -0.0065731528 0 12924700 -0.0065731534 -0.0065731534 -1.2105558e-07 -8.137296e-07 5.5923434e-07 -1.0867148e-07 -0.0065731534 0 12924800 -0.006573154 -0.006573154 -1.1974373e-07 -8.0218869e-07 5.5103157e-07 -1.0807406e-07 -0.006573154 0 12924900 -0.0065731546 -0.0065731546 -1.1846249e-07 -7.9090222e-07 5.4300891e-07 -1.0749416e-07 -0.0065731546 0 12925000 -0.0065731552 -0.0065731552 -1.1721088e-07 -7.798636e-07 5.3516182e-07 -1.0693086e-07 -0.0065731552 0 12925100 -0.0065731558 -0.0065731558 -1.1598795e-07 -7.690664e-07 5.2748583e-07 -1.0638328e-07 -0.0065731558 0 12925200 -0.0065731564 -0.0065731564 -1.147928e-07 -7.5850442e-07 5.1997664e-07 -1.0585061e-07 -0.0065731564 0 12925300 -0.006573157 -0.006573157 -1.1362452e-07 -7.4817157e-07 5.1263003e-07 -1.0533202e-07 -0.006573157 0 12925400 -0.0065731576 -0.0065731576 -1.1248231e-07 -7.3806198e-07 5.054419e-07 -1.0482685e-07 -0.0065731576 0 12925500 -0.0065731582 -0.0065731582 -1.1136534e-07 -7.2816991e-07 4.9840826e-07 -1.0433436e-07 -0.0065731582 0 12925600 -0.0065731587 -0.0065731587 -1.1027283e-07 -7.1848981e-07 4.9152523e-07 -1.0385392e-07 -0.0065731587 0 12925700 -0.0065731593 -0.0065731593 -1.0920404e-07 -7.0901624e-07 4.8478904e-07 -1.0338491e-07 -0.0065731593 0 12925800 -0.0065731599 -0.0065731599 -1.0815825e-07 -6.9974395e-07 4.7819598e-07 -1.0292678e-07 -0.0065731599 0 12925900 -0.0065731604 -0.0065731604 -1.0713477e-07 -6.9066783e-07 4.7174248e-07 -1.0247896e-07 -0.0065731604 0 12926000 -0.006573161 -0.006573161 -1.0613291e-07 -6.8178288e-07 4.6542507e-07 -1.0204093e-07 -0.006573161 0 12926100 -0.0065731616 -0.0065731616 -1.0515206e-07 -6.7308429e-07 4.5924034e-07 -1.0161224e-07 -0.0065731616 0 12926200 -0.0065731621 -0.0065731621 -1.0419158e-07 -6.6456732e-07 4.5318498e-07 -1.0119241e-07 -0.0065731621 0 12926300 -0.0065731626 -0.0065731626 -1.0325089e-07 -6.5622741e-07 4.4725578e-07 -1.0078105e-07 -0.0065731626 0 12926400 -0.0065731632 -0.0065731632 -1.0232939e-07 -6.4806009e-07 4.4144962e-07 -1.003777e-07 -0.0065731632 0 12926500 -0.0065731637 -0.0065731637 -1.0142656e-07 -6.4006106e-07 4.3576342e-07 -9.9982034e-08 -0.0065731637 0 12926600 -0.0065731643 -0.0065731643 -1.0054183e-07 -6.3222608e-07 4.3019425e-07 -9.9593655e-08 -0.0065731643 0 12926700 -0.0065731648 -0.0065731648 -9.9674725e-08 -6.2455109e-07 4.2473918e-07 -9.9212273e-08 -0.0065731648 0 12926800 -0.0065731653 -0.0065731653 -9.8824705e-08 -6.1703206e-07 4.1939544e-07 -9.8837501e-08 -0.0065731653 0 12926900 -0.0065731658 -0.0065731658 -9.7991317e-08 -6.0966514e-07 4.1416028e-07 -9.8469097e-08 -0.0065731658 0 12926958 -0.0065731661 -0.0065731661 -9.7515394e-08 -6.0546054e-07 4.1117258e-07 -9.8258221e-08 -0.0065731661 0 Loop time of 43.9252 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657304942272 -0.00657316612873 -0.00657316613391 Force two-norm initial, final = 2.73907e-05 2.27634e-06 Force max component initial, final = 2.02024e-05 4.82608e-07 Final line search alpha, max atom move = 1 4.82608e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.751 | 39.751 | 39.751 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0448 | 1.0448 | 1.0448 | 0.0 | 2.38 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.010832 | 0.010832 | 0.010832 | 0.0 | 0.02 Other | | 3.094 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12926958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12926958 -0.0065746946 -0.0065746946 -0.0020298466 0.0057774115 -0.0052977567 -0.0065691946 -0.0065746946 0 12927000 -0.0065747012 -0.0065747012 -4.8639873e-06 0.00055458857 -0.00038230727 -0.00018687326 -0.0065747012 0 12927100 -0.0065747039 -0.0065747039 -4.1570626e-07 -5.6095933e-07 2.4022014e-08 -7.1018147e-07 -0.0065747039 0 12927200 -0.0065747065 -0.0065747065 -4.0354746e-07 -1.8834235e-06 1.2903425e-06 -6.1756135e-07 -0.0065747065 0 12927300 -0.0065747089 -0.0065747089 -3.9085582e-07 -1.8450073e-06 1.2671742e-06 -5.9473433e-07 -0.0065747089 0 12927400 -0.0065747113 -0.0065747113 -3.7876415e-07 -1.8039833e-06 1.2408173e-06 -5.7312642e-07 -0.0065747113 0 12927500 -0.0065747137 -0.0065747137 -3.6724301e-07 -1.7640732e-06 1.215039e-06 -5.5269483e-07 -0.0065747137 0 12927600 -0.0065747159 -0.0065747159 -3.5626156e-07 -1.7252537e-06 1.18984e-06 -5.3337093e-07 -0.0065747159 0 12927700 -0.0065747181 -0.0065747181 -3.4579074e-07 -1.6874924e-06 1.1652101e-06 -5.1508998e-07 -0.0065747181 0 12927800 -0.0065747202 -0.0065747202 -3.3580317e-07 -1.6507577e-06 1.1411393e-06 -4.9779117e-07 -0.0065747202 0 12927900 -0.0065747222 -0.0065747222 -3.2627304e-07 -1.615019e-06 1.1176173e-06 -4.8141735e-07 -0.0065747222 0 12928000 -0.0065747242 -0.0065747242 -3.1717601e-07 -1.5802469e-06 1.0946336e-06 -4.6591476e-07 -0.0065747242 0 12928100 -0.0065747261 -0.0065747261 -3.0848916e-07 -1.5464127e-06 1.0721781e-06 -4.512329e-07 -0.0065747261 0 12928200 -0.006574728 -0.006574728 -3.0019084e-07 -1.5134887e-06 1.0502404e-06 -4.3732426e-07 -0.006574728 0 12928300 -0.0065747298 -0.0065747298 -2.9226067e-07 -1.4814482e-06 1.0288104e-06 -4.2414418e-07 -0.0065747298 0 12928400 -0.0065747316 -0.0065747316 -2.846794e-07 -1.4502651e-06 1.0078776e-06 -4.1165068e-07 -0.0065747316 0 12928500 -0.0065747333 -0.0065747333 -2.7742887e-07 -1.4199145e-06 9.8743211e-07 -3.9980425e-07 -0.0065747333 0 12928600 -0.006574735 -0.006574735 -2.7049198e-07 -1.3903718e-06 9.6746366e-07 -3.8856777e-07 -0.006574735 0 12928700 -0.0065747366 -0.0065747366 -2.6385254e-07 -1.3616136e-06 9.4796231e-07 -3.779063e-07 -0.0065747366 0 12928800 -0.0065747382 -0.0065747382 -2.574953e-07 -1.333617e-06 9.2891812e-07 -3.6778698e-07 -0.0065747382 0 12928900 -0.0065747397 -0.0065747397 -2.5140586e-07 -1.3063599e-06 9.1032126e-07 -3.5817892e-07 -0.0065747397 0 12929000 -0.0065747413 -0.0065747413 -2.4557064e-07 -1.2798209e-06 8.92162e-07 -3.4905303e-07 -0.0065747413 0 12929100 -0.0065747427 -0.0065747427 -2.3997676e-07 -1.2539791e-06 8.7443076e-07 -3.4038198e-07 -0.0065747427 0 12929200 -0.0065747442 -0.0065747442 -2.3461214e-07 -1.2288145e-06 8.5711805e-07 -3.3214001e-07 -0.0065747442 0 12929300 -0.0065747456 -0.0065747456 -2.2946527e-07 -1.2043074e-06 8.4021451e-07 -3.2430288e-07 -0.0065747456 0 12929400 -0.006574747 -0.006574747 -2.2452536e-07 -1.1804392e-06 8.2371093e-07 -3.1684785e-07 -0.006574747 0 12929500 -0.0065747483 -0.0065747483 -2.1978216e-07 -1.1571913e-06 8.0759822e-07 -3.0975343e-07 -0.0065747483 0 12929600 -0.0065747496 -0.0065747496 -2.15226e-07 -1.134546e-06 7.9186744e-07 -3.0299944e-07 -0.0065747496 0 12929700 -0.0065747509 -0.0065747509 -2.1084774e-07 -1.1124861e-06 7.7650978e-07 -2.9656688e-07 -0.0065747509 0 12929800 -0.0065747522 -0.0065747522 -2.0663874e-07 -1.0909949e-06 7.615166e-07 -2.9043786e-07 -0.0065747522 0 12929900 -0.0065747534 -0.0065747534 -2.025908e-07 -1.0700562e-06 7.4687937e-07 -2.8459552e-07 -0.0065747534 0 12930000 -0.0065747547 -0.0065747547 -1.9869619e-07 -1.0496543e-06 7.3258976e-07 -2.7902401e-07 -0.0065747547 0 12930100 -0.0065747559 -0.0065747559 -1.9494759e-07 -1.0297739e-06 7.1863957e-07 -2.7370838e-07 -0.0065747559 0 12930200 -0.006574757 -0.006574757 -1.9133808e-07 -1.0104004e-06 7.050207e-07 -2.6863458e-07 -0.006574757 0 12930300 -0.0065747582 -0.0065747582 -1.8786109e-07 -9.9151922e-07 6.917253e-07 -2.6378935e-07 -0.0065747582 0 12930400 -0.0065747593 -0.0065747593 -1.8451042e-07 -9.7311663e-07 6.7874559e-07 -2.5916021e-07 -0.0065747593 0 12930500 -0.0065747604 -0.0065747604 -1.8128018e-07 -9.5517911e-07 6.6607398e-07 -2.547354e-07 -0.0065747604 0 12930600 -0.0065747615 -0.0065747615 -1.781648e-07 -9.3769358e-07 6.5370304e-07 -2.5050386e-07 -0.0065747615 0 12930700 -0.0065747626 -0.0065747626 -1.7515899e-07 -9.2064734e-07 6.4162547e-07 -2.4645511e-07 -0.0065747626 0 12930800 -0.0065747637 -0.0065747637 -1.7225778e-07 -9.040281e-07 6.2983413e-07 -2.4257935e-07 -0.0065747637 0 12930900 -0.0065747647 -0.0065747647 -1.694564e-07 -8.8782391e-07 6.1832202e-07 -2.3886731e-07 -0.0065747647 0 12931000 -0.0065747657 -0.0065747657 -1.6675037e-07 -8.7202318e-07 6.070823e-07 -2.3531023e-07 -0.0065747657 0 12931100 -0.0065747667 -0.0065747667 -1.6413541e-07 -8.5661465e-07 5.961083e-07 -2.3189989e-07 -0.0065747667 0 12931200 -0.0065747677 -0.0065747677 -1.6160749e-07 -8.4158742e-07 5.8539345e-07 -2.2862851e-07 -0.0065747677 0 12931300 -0.0065747687 -0.0065747687 -1.5916278e-07 -8.269309e-07 5.7493134e-07 -2.2548878e-07 -0.0065747687 0 12931400 -0.0065747697 -0.0065747697 -1.5679762e-07 -8.1263481e-07 5.6471574e-07 -2.2247378e-07 -0.0065747697 0 12931500 -0.0065747706 -0.0065747706 -1.5450856e-07 -7.9868918e-07 5.5474049e-07 -2.19577e-07 -0.0065747706 0 12931600 -0.0065747716 -0.0065747716 -1.5229232e-07 -7.8508431e-07 5.4499964e-07 -2.1679228e-07 -0.0065747716 0 12931700 -0.0065747725 -0.0065747725 -1.5014578e-07 -7.7181081e-07 5.3548734e-07 -2.1411386e-07 -0.0065747725 0 12931800 -0.0065747734 -0.0065747734 -1.4806598e-07 -7.5885956e-07 5.2619788e-07 -2.1153626e-07 -0.0065747734 0 12931900 -0.0065747743 -0.0065747743 -1.4605011e-07 -7.4622171e-07 5.1712568e-07 -2.0905429e-07 -0.0065747743 0 12932000 -0.0065747752 -0.0065747752 -1.4409548e-07 -7.3388866e-07 5.0826531e-07 -2.066631e-07 -0.0065747752 0 12932100 -0.0065747761 -0.0065747761 -1.4219957e-07 -7.2185205e-07 4.9961145e-07 -2.043581e-07 -0.0065747761 0 12932200 -0.006574777 -0.006574777 -1.4035994e-07 -7.1010378e-07 4.911589e-07 -2.0213493e-07 -0.006574777 0 12932300 -0.0065747778 -0.0065747778 -1.385743e-07 -6.98636e-07 4.8290261e-07 -1.999895e-07 -0.0065747778 0 12932400 -0.0065747787 -0.0065747787 -1.3684045e-07 -6.8744106e-07 4.7483764e-07 -1.9791794e-07 -0.0065747787 0 12932500 -0.0065747795 -0.0065747795 -1.3515633e-07 -6.7651155e-07 4.6695916e-07 -1.9591659e-07 -0.0065747795 0 12932600 -0.0065747804 -0.0065747804 -1.3351993e-07 -6.6584025e-07 4.5926247e-07 -1.9398201e-07 -0.0065747804 0 12932700 -0.0065747812 -0.0065747812 -1.3192938e-07 -6.5542019e-07 4.5174297e-07 -1.9211093e-07 -0.0065747812 0 12932800 -0.006574782 -0.006574782 -1.3038286e-07 -6.4524456e-07 4.4439621e-07 -1.9030025e-07 -0.006574782 0 12932900 -0.0065747828 -0.0065747828 -1.2887869e-07 -6.3530677e-07 4.3721779e-07 -1.8854709e-07 -0.0065747828 0 12933000 -0.0065747836 -0.0065747836 -1.274152e-07 -6.2560042e-07 4.3020349e-07 -1.8684866e-07 -0.0065747836 0 12933100 -0.0065747844 -0.0065747844 -1.2599084e-07 -6.1611928e-07 4.2334914e-07 -1.8520237e-07 -0.0065747844 0 12933200 -0.0065747852 -0.0065747852 -1.2460413e-07 -6.0685732e-07 4.166507e-07 -1.8360577e-07 -0.0065747852 0 12933300 -0.0065747859 -0.0065747859 -1.2325365e-07 -5.9780866e-07 4.1010422e-07 -1.8205653e-07 -0.0065747859 0 12933400 -0.0065747867 -0.0065747867 -1.2193805e-07 -5.889676e-07 4.0370587e-07 -1.8055243e-07 -0.0065747867 0 12933500 -0.0065747875 -0.0065747875 -1.2065605e-07 -5.8032863e-07 3.9745187e-07 -1.7909139e-07 -0.0065747875 0 12933600 -0.0065747882 -0.0065747882 -1.1940639e-07 -5.7188632e-07 3.913386e-07 -1.7767145e-07 -0.0065747882 0 12933700 -0.006574789 -0.006574789 -1.1818791e-07 -5.6363549e-07 3.8536249e-07 -1.7629072e-07 -0.006574789 0 12933800 -0.0065747897 -0.0065747897 -1.1699948e-07 -5.5557105e-07 3.7952006e-07 -1.7494747e-07 -0.0065747897 0 12933900 -0.0065747904 -0.0065747904 -1.1584003e-07 -5.4768806e-07 3.7380794e-07 -1.7363999e-07 -0.0065747904 0 12934000 -0.0065747912 -0.0065747912 -1.1470853e-07 -5.3998173e-07 3.6822285e-07 -1.7236672e-07 -0.0065747912 0 12934100 -0.0065747919 -0.0065747919 -1.13604e-07 -5.3244742e-07 3.6276156e-07 -1.7112614e-07 -0.0065747919 0 12934200 -0.0065747926 -0.0065747926 -1.1252549e-07 -5.2508059e-07 3.5742096e-07 -1.6991684e-07 -0.0065747926 0 12934300 -0.0065747933 -0.0065747933 -1.1147211e-07 -5.1787686e-07 3.5219799e-07 -1.6873746e-07 -0.0065747933 0 12934400 -0.006574794 -0.006574794 -1.10443e-07 -5.1083195e-07 3.470897e-07 -1.6758675e-07 -0.006574794 0 12934500 -0.0065747947 -0.0065747947 -1.0943733e-07 -5.0394171e-07 3.4209319e-07 -1.6646347e-07 -0.0065747947 0 12934600 -0.0065747954 -0.0065747954 -1.0845432e-07 -4.9720211e-07 3.3720564e-07 -1.6536649e-07 -0.0065747954 0 12934700 -0.0065747961 -0.0065747961 -1.0749321e-07 -4.9060925e-07 3.3242433e-07 -1.6429471e-07 -0.0065747961 0 12934800 -0.0065747968 -0.0065747968 -1.0655327e-07 -4.8415929e-07 3.2774658e-07 -1.632471e-07 -0.0065747968 0 12934900 -0.0065747974 -0.0065747974 -1.0563382e-07 -4.7784855e-07 3.2316978e-07 -1.6222268e-07 -0.0065747974 0 12935000 -0.0065747981 -0.0065747981 -1.0473417e-07 -4.7167343e-07 3.1869142e-07 -1.6122051e-07 -0.0065747981 0 12935100 -0.0065747988 -0.0065747988 -1.0385371e-07 -4.6563043e-07 3.14309e-07 -1.6023971e-07 -0.0065747988 0 12935200 -0.0065747994 -0.0065747994 -1.0299181e-07 -4.5971614e-07 3.1002015e-07 -1.5927944e-07 -0.0065747994 0 12935300 -0.0065748001 -0.0065748001 -1.0214789e-07 -4.5392729e-07 3.0582253e-07 -1.5833892e-07 -0.0065748001 0 12935400 -0.0065748007 -0.0065748007 -1.0132138e-07 -4.4826063e-07 3.0171385e-07 -1.5741737e-07 -0.0065748007 0 12935500 -0.0065748014 -0.0065748014 -1.0051175e-07 -4.4271307e-07 2.976919e-07 -1.5651407e-07 -0.0065748014 0 12935600 -0.006574802 -0.006574802 -9.9718469e-08 -4.3728156e-07 2.937545e-07 -1.5562835e-07 -0.006574802 0 12935700 -0.0065748027 -0.0065748027 -9.8941037e-08 -4.3196316e-07 2.8989959e-07 -1.5475954e-07 -0.0065748027 0 12935800 -0.0065748033 -0.0065748033 -9.8178982e-08 -4.2675499e-07 2.8612508e-07 -1.5390704e-07 -0.0065748033 0 12935900 -0.0065748039 -0.0065748039 -9.7431826e-08 -4.2165426e-07 2.8242902e-07 -1.5307023e-07 -0.0065748039 0 12936000 -0.0065748046 -0.0065748046 -9.6699158e-08 -4.1665829e-07 2.7880941e-07 -1.5224859e-07 -0.0065748046 0 12936100 -0.0065748052 -0.0065748052 -9.5980515e-08 -4.1176441e-07 2.7526442e-07 -1.5144156e-07 -0.0065748052 0 12936200 -0.0065748058 -0.0065748058 -9.5275499e-08 -4.0697005e-07 2.7179218e-07 -1.5064863e-07 -0.0065748058 0 12936300 -0.0065748064 -0.0065748064 -9.4583725e-08 -4.0227276e-07 2.6839091e-07 -1.4986932e-07 -0.0065748064 0 12936400 -0.006574807 -0.006574807 -9.3904798e-08 -3.9767008e-07 2.6505885e-07 -1.4910317e-07 -0.006574807 0 12936500 -0.0065748076 -0.0065748076 -9.3238364e-08 -3.9315967e-07 2.6179431e-07 -1.4834973e-07 -0.0065748076 0 12936600 -0.0065748082 -0.0065748082 -9.2584063e-08 -3.8873923e-07 2.5859564e-07 -1.476086e-07 -0.0065748082 0 12936700 -0.0065748088 -0.0065748088 -9.1941548e-08 -3.8440653e-07 2.5546124e-07 -1.4687935e-07 -0.0065748088 0 12936800 -0.0065748094 -0.0065748094 -9.1310504e-08 -3.8015941e-07 2.5238952e-07 -1.4616162e-07 -0.0065748094 0 12936900 -0.00657481 -0.00657481 -9.069061e-08 -3.7599576e-07 2.4937896e-07 -1.4545503e-07 -0.00657481 0 12936958 -0.0065748103 -0.0065748103 -9.033606e-08 -3.7361828e-07 2.4766028e-07 -1.4505018e-07 -0.0065748103 0 Loop time of 43.8589 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657469456526 -0.00657481033836 -0.00657481034423 Force two-norm initial, final = 2.74899e-05 2.42336e-06 Force max component initial, final = 1.73312e-05 4.99177e-07 Final line search alpha, max atom move = 1 4.99177e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.537 | 39.537 | 39.537 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1944 | 1.1944 | 1.1944 | 0.0 | 2.72 Output | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.05 Modify | 0.031111 | 0.031111 | 0.031111 | 0.0 | 0.07 Other | | 3.073 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12936958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12936958 -0.0065757599 -0.0065757599 -0.0012366253 0.0061416237 -0.0056985278 -0.0041529718 -0.0065757599 0 12937000 -0.0065757656 -0.0065757656 -2.9191822e-06 0.000559625 -0.00044596423 -0.00012241833 -0.0065757656 0 12937100 -0.0065757672 -0.0065757672 -2.2147873e-07 9.6153542e-07 -1.1365046e-06 -4.8946699e-07 -0.0065757672 0 12937200 -0.0065757688 -0.0065757688 -2.1670715e-07 -4.699999e-07 2.4116721e-07 -4.2128876e-07 -0.0065757688 0 12937300 -0.0065757703 -0.0065757703 -2.1123673e-07 -4.637741e-07 2.4023756e-07 -4.1017366e-07 -0.0065757703 0 12937400 -0.0065757718 -0.0065757718 -2.0601996e-07 -4.5387088e-07 2.3544696e-07 -3.9963595e-07 -0.0065757718 0 12937500 -0.0065757732 -0.0065757732 -2.0104548e-07 -4.4424688e-07 2.3073614e-07 -3.8962569e-07 -0.0065757732 0 12937600 -0.0065757746 -0.0065757746 -1.9630006e-07 -4.3490334e-07 2.2611589e-07 -3.8011275e-07 -0.0065757746 0 12937700 -0.006575776 -0.006575776 -1.9177126e-07 -4.2583078e-07 2.2158576e-07 -3.7106877e-07 -0.006575776 0 12937800 -0.0065757774 -0.0065757774 -1.8744733e-07 -4.1702004e-07 2.1714515e-07 -3.6246711e-07 -0.0065757774 0 12937900 -0.0065757787 -0.0065757787 -1.8331724e-07 -4.0846234e-07 2.1279335e-07 -3.5428273e-07 -0.0065757787 0 12938000 -0.00657578 -0.00657578 -1.7937056e-07 -4.0014925e-07 2.0852959e-07 -3.4649203e-07 -0.00657578 0 12938100 -0.0065757812 -0.0065757812 -1.7559749e-07 -3.920726e-07 2.0435301e-07 -3.3907288e-07 -0.0065757812 0 12938200 -0.0065757824 -0.0065757824 -1.7198879e-07 -3.8422461e-07 2.0026264e-07 -3.3200441e-07 -0.0065757824 0 12938300 -0.0065757837 -0.0065757837 -1.6853576e-07 -3.7659776e-07 1.9625749e-07 -3.25267e-07 -0.0065757837 0 12938400 -0.0065757848 -0.0065757848 -1.6523017e-07 -3.6918479e-07 1.923365e-07 -3.1884223e-07 -0.0065757848 0 12938500 -0.006575786 -0.006575786 -1.620643e-07 -3.6197874e-07 1.8849853e-07 -3.127127e-07 -0.006575786 0 12938600 -0.0065757871 -0.0065757871 -1.5903086e-07 -3.5497291e-07 1.8474245e-07 -3.0686211e-07 -0.0065757871 0 12938700 -0.0065757883 -0.0065757883 -1.5612295e-07 -3.4816084e-07 1.8106704e-07 -3.0127504e-07 -0.0065757883 0 12938800 -0.0065757894 -0.0065757894 -1.5333409e-07 -3.4153629e-07 1.7747109e-07 -2.9593706e-07 -0.0065757894 0 12938900 -0.0065757904 -0.0065757904 -1.5065815e-07 -3.3509327e-07 1.7395333e-07 -2.9083451e-07 -0.0065757904 0 12939000 -0.0065757915 -0.0065757915 -1.4808937e-07 -3.2882601e-07 1.7051248e-07 -2.8595459e-07 -0.0065757915 0 12939100 -0.0065757925 -0.0065757925 -1.4562229e-07 -3.2272892e-07 1.6714726e-07 -2.8128521e-07 -0.0065757925 0 12939200 -0.0065757936 -0.0065757936 -1.4325177e-07 -3.1679666e-07 1.6385634e-07 -2.7681499e-07 -0.0065757936 0 12939300 -0.0065757946 -0.0065757946 -1.4097295e-07 -3.1102402e-07 1.606384e-07 -2.7253322e-07 -0.0065757946 0 12939400 -0.0065757956 -0.0065757956 -1.3878124e-07 -3.0540602e-07 1.5749212e-07 -2.6842982e-07 -0.0065757956 0 12939500 -0.0065757966 -0.0065757966 -1.3667233e-07 -2.9993785e-07 1.5441615e-07 -2.6449528e-07 -0.0065757966 0 12939600 -0.0065757975 -0.0065757975 -1.346421e-07 -2.9461484e-07 1.5140917e-07 -2.6072062e-07 -0.0065757975 0 12939700 -0.0065757985 -0.0065757985 -1.326867e-07 -2.8943251e-07 1.4846985e-07 -2.5709742e-07 -0.0065757985 0 12939800 -0.0065757994 -0.0065757994 -1.3080247e-07 -2.8438654e-07 1.4559683e-07 -2.5361772e-07 -0.0065757994 0 12939900 -0.0065758003 -0.0065758003 -1.2898598e-07 -2.7947273e-07 1.427888e-07 -2.5027402e-07 -0.0065758003 0 12940000 -0.0065758013 -0.0065758013 -1.2723396e-07 -2.7468707e-07 1.4004445e-07 -2.4705926e-07 -0.0065758013 0 12940100 -0.0065758022 -0.0065758022 -1.2554331e-07 -2.7002564e-07 1.3736245e-07 -2.4396674e-07 -0.0065758022 0 12940200 -0.006575803 -0.006575803 -1.2391113e-07 -2.6548468e-07 1.3474151e-07 -2.4099021e-07 -0.006575803 0 12940300 -0.0065758039 -0.0065758039 -1.2233465e-07 -2.6106056e-07 1.3218033e-07 -2.3812371e-07 -0.0065758039 0 12940400 -0.0065758048 -0.0065758048 -1.2081125e-07 -2.5674975e-07 1.2967765e-07 -2.3536167e-07 -0.0065758048 0 12940500 -0.0065758057 -0.0065758057 -1.1933848e-07 -2.5254885e-07 1.2723221e-07 -2.3269879e-07 -0.0065758057 0 12940600 -0.0065758065 -0.0065758065 -1.1791399e-07 -2.4845461e-07 1.2484274e-07 -2.3013009e-07 -0.0065758065 0 12940700 -0.0065758073 -0.0065758073 -1.1653556e-07 -2.4446381e-07 1.2250803e-07 -2.2765089e-07 -0.0065758073 0 12940800 -0.0065758082 -0.0065758082 -1.152011e-07 -2.4057343e-07 1.2022684e-07 -2.2525672e-07 -0.0065758082 0 12940900 -0.006575809 -0.006575809 -1.1390863e-07 -2.3678047e-07 1.1799801e-07 -2.2294341e-07 -0.006575809 0 12941000 -0.0065758098 -0.0065758098 -1.1265625e-07 -2.3308208e-07 1.1582032e-07 -2.20707e-07 -0.0065758098 0 12941100 -0.0065758106 -0.0065758106 -1.1144219e-07 -2.2947546e-07 1.1369264e-07 -2.1854375e-07 -0.0065758106 0 12941200 -0.0065758114 -0.0065758114 -1.1026476e-07 -2.2595797e-07 1.1161381e-07 -2.1645012e-07 -0.0065758114 0 12941300 -0.0065758122 -0.0065758122 -1.0912234e-07 -2.2252697e-07 1.0958271e-07 -2.1442278e-07 -0.0065758122 0 12941400 -0.006575813 -0.006575813 -1.0801343e-07 -2.1917997e-07 1.0759825e-07 -2.1245857e-07 -0.006575813 0 12941500 -0.0065758138 -0.0065758138 -1.0693657e-07 -2.1591452e-07 1.0565933e-07 -2.1055451e-07 -0.0065758138 0 12941600 -0.0065758145 -0.0065758145 -1.058904e-07 -2.1272829e-07 1.0376489e-07 -2.0870778e-07 -0.0065758145 0 12941700 -0.0065758153 -0.0065758153 -1.0487362e-07 -2.0961899e-07 1.0191387e-07 -2.0691574e-07 -0.0065758153 0 12941800 -0.006575816 -0.006575816 -1.03885e-07 -2.0658442e-07 1.0010526e-07 -2.0517583e-07 -0.006575816 0 12941900 -0.0065758168 -0.0065758168 -1.0292335e-07 -2.0362244e-07 9.8338072e-08 -2.0348568e-07 -0.0065758168 0 12942000 -0.0065758175 -0.0065758175 -1.0198758e-07 -2.0073099e-07 9.6611291e-08 -2.0184304e-07 -0.0065758175 0 12942100 -0.0065758183 -0.0065758183 -1.0107661e-07 -1.9790805e-07 9.4923969e-08 -2.0024575e-07 -0.0065758183 0 12942200 -0.006575819 -0.006575819 -1.0018946e-07 -1.951517e-07 9.3275143e-08 -1.9869182e-07 -0.006575819 0 12942300 -0.0065758197 -0.0065758197 -9.9325153e-08 -1.9246006e-07 9.166391e-08 -1.9717931e-07 -0.0065758197 0 12942400 -0.0065758204 -0.0065758204 -9.8482785e-08 -1.898313e-07 9.0089344e-08 -1.957064e-07 -0.0065758204 0 12942500 -0.0065758211 -0.0065758211 -9.7661509e-08 -1.8726368e-07 8.8550565e-08 -1.9427141e-07 -0.0065758211 0 12942600 -0.0065758218 -0.0065758218 -9.6860472e-08 -1.8475546e-07 8.7046706e-08 -1.9287266e-07 -0.0065758218 0 12942700 -0.0065758225 -0.0065758225 -9.6078908e-08 -1.82305e-07 8.5576923e-08 -1.9150864e-07 -0.0065758225 0 12942800 -0.0065758232 -0.0065758232 -9.5316071e-08 -1.7991071e-07 8.4140379e-08 -1.9017788e-07 -0.0065758232 0 12942900 -0.0065758239 -0.0065758239 -9.4571244e-08 -1.7757102e-07 8.2736269e-08 -1.8887898e-07 -0.0065758239 0 12943000 -0.0065758246 -0.0065758246 -9.3843756e-08 -1.7528443e-07 8.1363792e-08 -1.8761063e-07 -0.0065758246 0 12943100 -0.0065758253 -0.0065758253 -9.3132962e-08 -1.7304947e-07 8.0022167e-08 -1.8637158e-07 -0.0065758253 0 12943200 -0.006575826 -0.006575826 -9.2438244e-08 -1.7086473e-07 7.8710657e-08 -1.8516066e-07 -0.006575826 0 12943300 -0.0065758266 -0.0065758266 -9.1759009e-08 -1.6872884e-07 7.7428517e-08 -1.839767e-07 -0.0065758266 0 12943400 -0.0065758273 -0.0065758273 -9.1094712e-08 -1.6664047e-07 7.6175006e-08 -1.8281868e-07 -0.0065758273 0 12943500 -0.006575828 -0.006575828 -9.0444803e-08 -1.6459832e-07 7.494945e-08 -1.8168554e-07 -0.006575828 0 12943600 -0.0065758286 -0.0065758286 -8.9808799e-08 -1.6260115e-07 7.3751118e-08 -1.8057636e-07 -0.0065758286 0 12943700 -0.0065758293 -0.0065758293 -8.9186178e-08 -1.6064772e-07 7.2579379e-08 -1.7949019e-07 -0.0065758293 0 12943800 -0.0065758299 -0.0065758299 -8.8576501e-08 -1.587369e-07 7.1433558e-08 -1.7842616e-07 -0.0065758299 0 12943900 -0.0065758306 -0.0065758306 -8.7979309e-08 -1.568675e-07 7.0313015e-08 -1.7738345e-07 -0.0065758306 0 12944000 -0.0065758312 -0.0065758312 -8.7394192e-08 -1.5503843e-07 6.9217124e-08 -1.7636127e-07 -0.0065758312 0 12944100 -0.0065758318 -0.0065758318 -8.6820737e-08 -1.5324863e-07 6.8145279e-08 -1.7535886e-07 -0.0065758318 0 12944200 -0.0065758325 -0.0065758325 -8.6258553e-08 -1.5149703e-07 6.7096883e-08 -1.7437551e-07 -0.0065758325 0 12944300 -0.0065758331 -0.0065758331 -8.5707274e-08 -1.4978263e-07 6.6071358e-08 -1.7341055e-07 -0.0065758331 0 12944400 -0.0065758337 -0.0065758337 -8.516654e-08 -1.4810445e-07 6.5068137e-08 -1.7246331e-07 -0.0065758337 0 12944500 -0.0065758343 -0.0065758343 -8.4636012e-08 -1.4646152e-07 6.4086674e-08 -1.7153319e-07 -0.0065758343 0 12944600 -0.006575835 -0.006575835 -8.4115364e-08 -1.4485293e-07 6.3126422e-08 -1.7061958e-07 -0.006575835 0 12944700 -0.0065758356 -0.0065758356 -8.3604288e-08 -1.4327778e-07 6.218686e-08 -1.6972194e-07 -0.0065758356 0 12944800 -0.0065758362 -0.0065758362 -8.3102478e-08 -1.4173519e-07 6.1267479e-08 -1.6883972e-07 -0.0065758362 0 12944900 -0.0065758368 -0.0065758368 -8.2609656e-08 -1.4022432e-07 6.0367773e-08 -1.6797242e-07 -0.0065758368 0 12945000 -0.0065758374 -0.0065758374 -8.2125541e-08 -1.3874435e-07 5.9487268e-08 -1.6711954e-07 -0.0065758374 0 12945100 -0.006575838 -0.006575838 -8.1649874e-08 -1.3729448e-07 5.8625477e-08 -1.6628062e-07 -0.006575838 0 12945200 -0.0065758386 -0.0065758386 -8.1182389e-08 -1.3587391e-07 5.7781948e-08 -1.654552e-07 -0.0065758386 0 12945300 -0.0065758392 -0.0065758392 -8.0722868e-08 -1.3448192e-07 5.6956226e-08 -1.646429e-07 -0.0065758392 0 12945400 -0.0065758398 -0.0065758398 -8.0271053e-08 -1.3311777e-07 5.614787e-08 -1.6384325e-07 -0.0065758398 0 12945500 -0.0065758404 -0.0065758404 -7.9826728e-08 -1.3178075e-07 5.5356464e-08 -1.630559e-07 -0.0065758404 0 12945600 -0.0065758409 -0.0065758409 -7.9389699e-08 -1.3047017e-07 5.4581576e-08 -1.6228051e-07 -0.0065758409 0 12945700 -0.0065758415 -0.0065758415 -7.8959718e-08 -1.2918534e-07 5.3822815e-08 -1.6151663e-07 -0.0065758415 0 12945800 -0.0065758421 -0.0065758421 -7.853662e-08 -1.2792563e-07 5.3079773e-08 -1.60764e-07 -0.0065758421 0 12945900 -0.0065758427 -0.0065758427 -7.8120201e-08 -1.2669041e-07 5.2352071e-08 -1.6002227e-07 -0.0065758427 0 12946000 -0.0065758433 -0.0065758433 -7.7710277e-08 -1.2547905e-07 5.1639339e-08 -1.5929112e-07 -0.0065758433 0 12946100 -0.0065758438 -0.0065758438 -7.7306671e-08 -1.2429096e-07 5.09412e-08 -1.5857025e-07 -0.0065758438 0 12946200 -0.0065758444 -0.0065758444 -7.6909219e-08 -1.2312557e-07 5.0257301e-08 -1.5785939e-07 -0.0065758444 0 12946300 -0.006575845 -0.006575845 -7.6517747e-08 -1.2198231e-07 4.9587298e-08 -1.5715823e-07 -0.006575845 0 12946400 -0.0065758455 -0.0065758455 -7.6132107e-08 -1.2086061e-07 4.8930852e-08 -1.5646656e-07 -0.0065758455 0 12946500 -0.0065758461 -0.0065758461 -7.5752144e-08 -1.1975998e-07 4.8287635e-08 -1.5578409e-07 -0.0065758461 0 12946600 -0.0065758466 -0.0065758466 -7.5377707e-08 -1.1867986e-07 4.7657315e-08 -1.5511057e-07 -0.0065758466 0 12946700 -0.0065758472 -0.0065758472 -7.5008656e-08 -1.1761978e-07 4.7039598e-08 -1.5444578e-07 -0.0065758472 0 12946800 -0.0065758477 -0.0065758477 -7.4644849e-08 -1.1657922e-07 4.6434173e-08 -1.537895e-07 -0.0065758477 0 12946900 -0.0065758483 -0.0065758483 -7.4286164e-08 -1.1555773e-07 4.5840738e-08 -1.531415e-07 -0.0065758483 0 12946958 -0.0065758486 -0.0065758486 -7.4080423e-08 -1.1497381e-07 4.5501915e-08 -1.5276937e-07 -0.0065758486 0 Loop time of 43.7758 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657575993638 -0.00657584860486 -0.00657584861033 Force two-norm initial, final = 2.49979e-05 2.33875e-06 Force max component initial, final = 1.6201e-05 4.45139e-07 Final line search alpha, max atom move = 1 4.45139e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.481 | 39.481 | 39.481 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.44 Output | 0.044244 | 0.044244 | 0.044244 | 0.0 | 0.10 Modify | 0.031216 | 0.031216 | 0.031216 | 0.0 | 0.07 Other | | 3.152 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12946958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12946958 -0.0065759023 -0.0065759023 -6.427874e-05 0.0058418226 -0.0058113574 -0.0002233014 -0.0065759023 0 12947000 -0.0065759067 -0.0065759067 -1.8466865e-07 0.00049796715 -0.00048825405 -1.0267107e-05 -0.0065759067 0 12947100 -0.0065759073 -0.0065759073 -7.589837e-08 1.4593592e-06 -1.5064123e-06 -1.8064204e-07 -0.0065759073 0 12947200 -0.0065759078 -0.0065759078 -7.611906e-08 7.9862894e-08 -1.5076706e-07 -1.5745301e-07 -0.0065759078 0 12947300 -0.0065759084 -0.0065759084 -7.5708519e-08 7.4909768e-08 -1.4537004e-07 -1.5666529e-07 -0.0065759084 0 12947400 -0.006575909 -0.006575909 -7.5303591e-08 7.379957e-08 -1.437607e-07 -1.5594964e-07 -0.006575909 0 12947500 -0.0065759095 -0.0065759095 -7.4905785e-08 7.2724695e-08 -1.4219632e-07 -1.5524573e-07 -0.0065759095 0 12947600 -0.0065759101 -0.0065759101 -7.4514898e-08 7.1673917e-08 -1.4066558e-07 -1.5455303e-07 -0.0065759101 0 12947700 -0.0065759106 -0.0065759106 -7.4130703e-08 7.0646569e-08 -1.3916755e-07 -1.5387113e-07 -0.0065759106 0 12947800 -0.0065759112 -0.0065759112 -7.3752976e-08 6.9642052e-08 -1.3770134e-07 -1.5319964e-07 -0.0065759112 0 12947900 -0.0065759117 -0.0065759117 -7.3381531e-08 6.8659755e-08 -1.362661e-07 -1.5253825e-07 -0.0065759117 0 12948000 -0.0065759122 -0.0065759122 -7.301615e-08 6.7699127e-08 -1.3486099e-07 -1.5188659e-07 -0.0065759122 0 12948100 -0.0065759128 -0.0065759128 -7.2656665e-08 6.6759588e-08 -1.3348522e-07 -1.5124436e-07 -0.0065759128 0 12948200 -0.0065759133 -0.0065759133 -7.2302884e-08 6.5840595e-08 -1.3213801e-07 -1.5061124e-07 -0.0065759133 0 12948300 -0.0065759139 -0.0065759139 -7.1954658e-08 6.4941598e-08 -1.308186e-07 -1.4998697e-07 -0.0065759139 0 12948400 -0.0065759144 -0.0065759144 -7.1611794e-08 6.4062107e-08 -1.2952625e-07 -1.4937124e-07 -0.0065759144 0 12948500 -0.0065759149 -0.0065759149 -7.1274157e-08 6.3201602e-08 -1.2826024e-07 -1.4876383e-07 -0.0065759149 0 12948600 -0.0065759155 -0.0065759155 -7.0941585e-08 6.2359592e-08 -1.270199e-07 -1.4816445e-07 -0.0065759155 0 12948700 -0.006575916 -0.006575916 -7.0613941e-08 6.1535606e-08 -1.2580455e-07 -1.4757288e-07 -0.006575916 0 12948800 -0.0065759165 -0.0065759165 -7.0291076e-08 6.0729185e-08 -1.2461353e-07 -1.4698889e-07 -0.0065759165 0 12948900 -0.006575917 -0.006575917 -6.9972862e-08 5.993987e-08 -1.2344621e-07 -1.4641225e-07 -0.006575917 0 12949000 -0.0065759175 -0.0065759175 -6.9659174e-08 5.9167224e-08 -1.2230198e-07 -1.4584277e-07 -0.0065759175 0 12949100 -0.0065759181 -0.0065759181 -6.9349889e-08 5.8410818e-08 -1.2118024e-07 -1.4528025e-07 -0.0065759181 0 12949200 -0.0065759186 -0.0065759186 -6.9044885e-08 5.7670238e-08 -1.200804e-07 -1.4472449e-07 -0.0065759186 0 12949300 -0.0065759191 -0.0065759191 -6.8744054e-08 5.6945084e-08 -1.1900192e-07 -1.4417532e-07 -0.0065759191 0 12949400 -0.0065759196 -0.0065759196 -6.8447281e-08 5.6234958e-08 -1.1794425e-07 -1.4363256e-07 -0.0065759196 0 12949500 -0.0065759201 -0.0065759201 -6.8154465e-08 5.5539482e-08 -1.1690684e-07 -1.4309603e-07 -0.0065759201 0 12949600 -0.0065759206 -0.0065759206 -6.7865498e-08 5.485829e-08 -1.1588919e-07 -1.4256559e-07 -0.0065759206 0 12949700 -0.0065759211 -0.0065759211 -6.7580299e-08 5.4191005e-08 -1.148908e-07 -1.420411e-07 -0.0065759211 0 12949800 -0.0065759216 -0.0065759216 -6.7298755e-08 5.3537289e-08 -1.1391118e-07 -1.4152237e-07 -0.0065759216 0 12949900 -0.0065759221 -0.0065759221 -6.702079e-08 5.2896786e-08 -1.1294986e-07 -1.410093e-07 -0.0065759221 0 12950000 -0.0065759226 -0.0065759226 -6.6746307e-08 5.2269187e-08 -1.1200638e-07 -1.4050173e-07 -0.0065759226 0 12950100 -0.0065759231 -0.0065759231 -6.6475228e-08 5.1654144e-08 -1.1108029e-07 -1.3999954e-07 -0.0065759231 0 12950200 -0.0065759236 -0.0065759236 -6.620747e-08 5.105136e-08 -1.1017116e-07 -1.3950261e-07 -0.0065759236 0 12950300 -0.0065759241 -0.0065759241 -6.5942957e-08 5.0460526e-08 -1.0927857e-07 -1.3901083e-07 -0.0065759241 0 12950400 -0.0065759246 -0.0065759246 -6.5681608e-08 4.9881334e-08 -1.0840211e-07 -1.3852405e-07 -0.0065759246 0 12950500 -0.0065759251 -0.0065759251 -6.5423366e-08 4.9313496e-08 -1.075414e-07 -1.3804219e-07 -0.0065759251 0 12950600 -0.0065759256 -0.0065759256 -6.5168136e-08 4.8756748e-08 -1.0669603e-07 -1.3756513e-07 -0.0065759256 0 12950700 -0.0065759261 -0.0065759261 -6.4915875e-08 4.8210789e-08 -1.0586564e-07 -1.3709278e-07 -0.0065759261 0 12950800 -0.0065759265 -0.0065759265 -6.4666496e-08 4.7675381e-08 -1.0504985e-07 -1.3662502e-07 -0.0065759265 0 12950900 -0.006575927 -0.006575927 -6.4419945e-08 4.7150247e-08 -1.0424831e-07 -1.3616177e-07 -0.006575927 0 12951000 -0.0065759275 -0.0065759275 -6.4176166e-08 4.6635132e-08 -1.0346069e-07 -1.3570294e-07 -0.0065759275 0 12951100 -0.006575928 -0.006575928 -6.3935091e-08 4.6129803e-08 -1.0268664e-07 -1.3524843e-07 -0.006575928 0 12951200 -0.0065759285 -0.0065759285 -6.3696663e-08 4.5634023e-08 -1.0192584e-07 -1.3479817e-07 -0.0065759285 0 12951300 -0.0065759289 -0.0065759289 -6.3460835e-08 4.5147542e-08 -1.0117798e-07 -1.3435207e-07 -0.0065759289 0 12951400 -0.0065759294 -0.0065759294 -6.3227549e-08 4.4670144e-08 -1.0044273e-07 -1.3391006e-07 -0.0065759294 0 12951500 -0.0065759299 -0.0065759299 -6.2996738e-08 4.4201615e-08 -9.9719814e-08 -1.3347201e-07 -0.0065759299 0 12951600 -0.0065759304 -0.0065759304 -6.2768375e-08 4.3741734e-08 -9.9008942e-08 -1.3303792e-07 -0.0065759304 0 12951700 -0.0065759308 -0.0065759308 -6.2542387e-08 4.3290305e-08 -9.8309802e-08 -1.3260766e-07 -0.0065759308 0 12951800 -0.0065759313 -0.0065759313 -6.2318751e-08 4.2847113e-08 -9.762215e-08 -1.3218122e-07 -0.0065759313 0 12951900 -0.0065759318 -0.0065759318 -6.2097412e-08 4.2411949e-08 -9.6945711e-08 -1.3175847e-07 -0.0065759318 0 12952000 -0.0065759322 -0.0065759322 -6.1878312e-08 4.1984651e-08 -9.6280206e-08 -1.3133938e-07 -0.0065759322 0 12952100 -0.0065759327 -0.0065759327 -6.1661427e-08 4.156501e-08 -9.5625409e-08 -1.3092388e-07 -0.0065759327 0 12952200 -0.0065759331 -0.0065759331 -6.1446696e-08 4.1152863e-08 -9.4981049e-08 -1.305119e-07 -0.0065759331 0 12952300 -0.0065759336 -0.0065759336 -6.1234095e-08 4.0748016e-08 -9.4346905e-08 -1.301034e-07 -0.0065759336 0 12952400 -0.0065759341 -0.0065759341 -6.1023576e-08 4.0350302e-08 -9.3722733e-08 -1.296983e-07 -0.0065759341 0 12952500 -0.0065759345 -0.0065759345 -6.0815101e-08 3.9959556e-08 -9.3108313e-08 -1.2929655e-07 -0.0065759345 0 12952600 -0.006575935 -0.006575935 -6.0608632e-08 3.9575615e-08 -9.2503419e-08 -1.2889809e-07 -0.006575935 0 12952700 -0.0065759354 -0.0065759354 -6.0404132e-08 3.9198321e-08 -9.1907832e-08 -1.2850289e-07 -0.0065759354 0 12952800 -0.0065759359 -0.0065759359 -6.020156e-08 3.8827527e-08 -9.1321347e-08 -1.2811086e-07 -0.0065759359 0 12952900 -0.0065759363 -0.0065759363 -6.0000898e-08 3.8463062e-08 -9.0743765e-08 -1.2772199e-07 -0.0065759363 0 12953000 -0.0065759368 -0.0065759368 -5.9802099e-08 3.8104796e-08 -9.0174884e-08 -1.2733621e-07 -0.0065759368 0 12953100 -0.0065759372 -0.0065759372 -5.960513e-08 3.7752591e-08 -8.9614509e-08 -1.2695347e-07 -0.0065759372 0 12953200 -0.0065759377 -0.0065759377 -5.9409964e-08 3.7406298e-08 -8.9062455e-08 -1.2657373e-07 -0.0065759377 0 12953300 -0.0065759381 -0.0065759381 -5.921657e-08 3.7065785e-08 -8.8518539e-08 -1.2619695e-07 -0.0065759381 0 12953400 -0.0065759386 -0.0065759386 -5.9024916e-08 3.6730916e-08 -8.7982581e-08 -1.2582308e-07 -0.0065759386 0 12953500 -0.006575939 -0.006575939 -5.8834971e-08 3.6401571e-08 -8.7454404e-08 -1.2545208e-07 -0.006575939 0 12953600 -0.0065759394 -0.0065759394 -5.8646719e-08 3.6077614e-08 -8.6933855e-08 -1.2508392e-07 -0.0065759394 0 12953700 -0.0065759399 -0.0065759399 -5.8460099e-08 3.5758951e-08 -8.6420747e-08 -1.247185e-07 -0.0065759399 0 12953800 -0.0065759403 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12956500 -0.0065759517 -0.0065759517 -5.3811645e-08 2.8571959e-08 -7.4528334e-08 -1.1547856e-07 -0.0065759517 0 12956600 -0.0065759521 -0.0065759521 -5.3663385e-08 2.8365364e-08 -7.417578e-08 -1.1517974e-07 -0.0065759521 0 12956700 -0.0065759525 -0.0065759525 -5.3516182e-08 2.8161559e-08 -7.3827283e-08 -1.1488282e-07 -0.0065759525 0 12956800 -0.0065759529 -0.0065759529 -5.3370019e-08 2.7960482e-08 -7.3482766e-08 -1.1458777e-07 -0.0065759529 0 12956900 -0.0065759533 -0.0065759533 -5.3224889e-08 2.7762075e-08 -7.3142165e-08 -1.1429458e-07 -0.0065759533 0 12956958 -0.0065759535 -0.0065759535 -5.3141184e-08 2.7648208e-08 -7.294638e-08 -1.1412538e-07 -0.0065759535 0 Loop time of 43.5441 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065759023247 -0.00657595353193 -0.00657595353593 Force two-norm initial, final = 2.18728e-05 2.00113e-06 Force max component initial, final = 1.54089e-05 3.49257e-07 Final line search alpha, max atom move = 1 3.49257e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.312 | 39.312 | 39.312 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1942 | 1.1942 | 1.1942 | 0.0 | 2.74 Output | 0.0034041 | 0.0034041 | 0.0034041 | 0.0 | 0.01 Modify | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.17 Other | | 2.963 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12956958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12956958 -0.0065747501 -0.0065747501 0.0015551597 0.0053180251 -0.0057916535 0.0051391074 -0.0065747501 0 12957000 -0.0065747554 -0.0065747554 3.4750745e-06 0.00039587124 -0.00052874252 0.0001432965 -0.0065747554 0 12957100 -0.0065747565 -0.0065747565 -8.6605677e-08 3.2812203e-07 -2.012375e-07 -3.8670156e-07 -0.0065747565 0 12957200 -0.0065747575 -0.0065747575 -8.2690314e-08 -8.8303013e-07 1.0403909e-06 -4.0543172e-07 -0.0065747575 0 12957300 -0.0065747585 -0.0065747585 -7.8708383e-08 -8.5904047e-07 1.0124066e-06 -3.8949124e-07 -0.0065747585 0 12957400 -0.0065747595 -0.0065747595 -7.5003846e-08 -8.3250564e-07 9.8198351e-07 -3.7448941e-07 -0.0065747595 0 12957500 -0.0065747604 -0.0065747604 -7.1558794e-08 -8.0685007e-07 9.5247057e-07 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-2.727114e-07 3.1549956e-07 -1.3449049e-07 -0.0065747796 0 12961200 -0.0065747799 -0.0065747799 -3.039641e-08 -2.6482363e-07 3.0577724e-07 -1.3214284e-07 -0.0065747799 0 12961300 -0.0065747803 -0.0065747803 -3.0241728e-08 -2.5716918e-07 2.9633442e-07 -1.2989042e-07 -0.0065747803 0 12961400 -0.0065747806 -0.0065747806 -3.0102138e-08 -2.4974051e-07 2.8716262e-07 -1.2772852e-07 -0.0065747806 0 12961500 -0.006574781 -0.006574781 -2.9976494e-08 -2.4253037e-07 2.782536e-07 -1.256527e-07 -0.006574781 0 12961600 -0.0065747813 -0.0065747813 -2.9863722e-08 -2.3553174e-07 2.6959936e-07 -1.2365878e-07 -0.0065747813 0 12961700 -0.0065747816 -0.0065747816 -2.9762809e-08 -2.2873783e-07 2.6119221e-07 -1.2174281e-07 -0.0065747816 0 12961800 -0.0065747819 -0.0065747819 -2.9672839e-08 -2.2214211e-07 2.5302464e-07 -1.1990104e-07 -0.0065747819 0 12961900 -0.0065747822 -0.0065747822 -2.9592932e-08 -2.1573828e-07 2.4508939e-07 -1.1812991e-07 -0.0065747822 0 12962000 -0.0065747826 -0.0065747826 -2.9522283e-08 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-2.9194869e-08 -1.6101063e-07 1.7707474e-07 -1.0364871e-07 -0.0065747853 0 12963000 -0.0065747855 -0.0065747855 -2.9183068e-08 -1.5635778e-07 1.7127704e-07 -1.0246846e-07 -0.0065747855 0 12963100 -0.0065747858 -0.0065747858 -2.917466e-08 -1.5183597e-07 1.6564052e-07 -1.0132853e-07 -0.0065747858 0 12963200 -0.0065747861 -0.0065747861 -2.9169282e-08 -1.4744113e-07 1.6016041e-07 -1.0022713e-07 -0.0065747861 0 12963300 -0.0065747864 -0.0065747864 -2.9166637e-08 -1.4316939e-07 1.5483206e-07 -9.916258e-08 -0.0065747864 0 12963400 -0.0065747867 -0.0065747867 -2.9166425e-08 -1.3901696e-07 1.4965098e-07 -9.8133295e-08 -0.0065747867 0 12963500 -0.006574787 -0.006574787 -2.9168405e-08 -1.3498021e-07 1.4461279e-07 -9.7137791e-08 -0.006574787 0 12963600 -0.0065747872 -0.0065747872 -2.9172314e-08 -1.3105562e-07 1.3971328e-07 -9.6174603e-08 -0.0065747872 0 12963700 -0.0065747875 -0.0065747875 -2.9177932e-08 -1.2723977e-07 1.3494836e-07 -9.5242389e-08 -0.0065747875 0 12963800 -0.0065747878 -0.0065747878 -2.918504e-08 -1.2352936e-07 1.3031406e-07 -9.4339825e-08 -0.0065747878 0 12963900 -0.0065747881 -0.0065747881 -2.9193466e-08 -1.1992121e-07 1.2580653e-07 -9.3465713e-08 -0.0065747881 0 12964000 -0.0065747883 -0.0065747883 -2.9203011e-08 -1.1641224e-07 1.2142206e-07 -9.2618847e-08 -0.0065747883 0 12964100 -0.0065747886 -0.0065747886 -2.9213512e-08 -1.1299946e-07 1.1715704e-07 -9.1798115e-08 -0.0065747886 0 12964200 -0.0065747889 -0.0065747889 -2.9224829e-08 -1.0967997e-07 1.1300795e-07 -9.1002463e-08 -0.0065747889 0 12964300 -0.0065747891 -0.0065747891 -2.9236819e-08 -1.0645101e-07 1.0897143e-07 -9.0230878e-08 -0.0065747891 0 12964400 -0.0065747894 -0.0065747894 -2.9249346e-08 -1.0330984e-07 1.0504418e-07 -8.9482384e-08 -0.0065747894 0 12964500 -0.0065747897 -0.0065747897 -2.9262295e-08 -1.0025386e-07 1.0122303e-07 -8.8756057e-08 -0.0065747897 0 12964600 -0.0065747899 -0.0065747899 -2.9275561e-08 -9.7280538e-08 9.7504878e-08 -8.8051023e-08 -0.0065747899 0 12964700 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-0.0065747947 -0.0065747947 -2.9495349e-08 -5.3651082e-08 4.294896e-08 -7.7783925e-08 -0.0065747947 0 12966600 -0.006574795 -0.006574795 -2.9502349e-08 -5.190611e-08 4.0769385e-08 -7.7370322e-08 -0.006574795 0 12966700 -0.0065747952 -0.0065747952 -2.9508739e-08 -5.0205725e-08 3.8645937e-08 -7.6966428e-08 -0.0065747952 0 12966800 -0.0065747955 -0.0065747955 -2.9514523e-08 -4.8548673e-08 3.657703e-08 -7.6571926e-08 -0.0065747955 0 12966900 -0.0065747957 -0.0065747957 -2.9519682e-08 -4.6933734e-08 3.4561171e-08 -7.6186483e-08 -0.0065747957 0 12966958 -0.0065747958 -0.0065747958 -2.9522392e-08 -4.6015901e-08 3.3415688e-08 -7.5966962e-08 -0.0065747958 0 Loop time of 43.557 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657475009971 -0.00657479584171 -0.00657479584414 Force two-norm initial, final = 2.50075e-05 1.55678e-06 Force max component initial, final = 1.52764e-05 2.67085e-07 Final line search alpha, max atom move = 1 2.67085e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.087 | 39.087 | 39.087 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2675 | 1.2675 | 1.2675 | 0.0 | 2.91 Output | 0.060595 | 0.060595 | 0.060595 | 0.0 | 0.14 Modify | 0.072043 | 0.072043 | 0.072043 | 0.0 | 0.17 Other | | 3.07 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12966958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12966958 -0.006572024 -0.006572024 0.0035858167 0.0047014034 -0.0053969509 0.011452998 -0.006572024 0 12967000 -0.0065720345 -0.0065720345 8.0670772e-06 0.00025909477 -0.00055277354 0.00031788001 -0.0065720345 0 12967100 -0.0065720394 -0.0065720394 -2.7618042e-07 -2.2385904e-06 3.4158277e-06 -2.0057786e-06 -0.0065720394 0 12967200 -0.006572044 -0.006572044 -2.5378838e-07 -3.1591098e-06 4.4169385e-06 -2.0191939e-06 -0.006572044 0 12967300 -0.0065720484 -0.0065720484 -2.3282154e-07 -3.0633293e-06 4.2926085e-06 -1.9277438e-06 -0.0065720484 0 12967400 -0.0065720525 -0.0065720525 -2.1339271e-07 -2.9682883e-06 4.1695048e-06 -1.8413946e-06 -0.0065720525 0 12967500 -0.0065720564 -0.0065720564 -1.9539354e-07 -2.8767451e-06 4.0503388e-06 -1.7597743e-06 -0.0065720564 0 12967600 -0.0065720601 -0.0065720601 -1.7872307e-07 -2.7885577e-06 3.9349829e-06 -1.6825944e-06 -0.0065720601 0 12967700 -0.0065720636 -0.0065720636 -1.6328744e-07 -2.7035837e-06 3.8233071e-06 -1.6095857e-06 -0.0065720636 0 12967800 -0.0065720669 -0.0065720669 -1.4899935e-07 -2.6216877e-06 3.7151857e-06 -1.540496e-06 -0.0065720669 0 12967900 -0.0065720701 -0.0065720701 -1.3577761e-07 -2.5427407e-06 3.6104976e-06 -1.4750898e-06 -0.0065720701 0 12968000 -0.0065720731 -0.0065720731 -1.2354675e-07 -2.4666199e-06 3.5091262e-06 -1.4131465e-06 -0.0065720731 0 12968100 -0.006572076 -0.006572076 -1.1223657e-07 -2.3932086e-06 3.4109588e-06 -1.3544599e-06 -0.006572076 0 12968200 -0.0065720787 -0.0065720787 -1.0178176e-07 -2.3223954e-06 3.3158868e-06 -1.2988367e-06 -0.0065720787 0 12968300 -0.0065720813 -0.0065720813 -9.2121639e-08 -2.2540742e-06 3.2238055e-06 -1.2460962e-06 -0.0065720813 0 12968400 -0.0065720837 -0.0065720837 -8.3199719e-08 -2.188144e-06 3.1346138e-06 -1.1960689e-06 -0.0065720837 0 12968500 -0.0065720861 -0.0065720861 -7.496351e-08 -2.1245084e-06 3.0482144e-06 -1.1485965e-06 -0.0065720861 0 12968600 -0.0065720883 -0.0065720883 -6.7364154e-08 -2.0630755e-06 2.9645132e-06 -1.1035302e-06 -0.0065720883 0 12968700 -0.0065720904 -0.0065720904 -6.0356238e-08 -2.0037574e-06 2.8834196e-06 -1.0607309e-06 -0.0065720904 0 12968800 -0.0065720924 -0.0065720924 -5.3897514e-08 -1.9464706e-06 2.804846e-06 -1.020068e-06 -0.0065720924 0 12968900 -0.0065720944 -0.0065720944 -4.7948701e-08 -1.891135e-06 2.7287081e-06 -9.8141927e-07 -0.0065720944 0 12969000 -0.0065720962 -0.0065720962 -4.2473243e-08 -1.8376743e-06 2.6549245e-06 -9.4466993e-07 -0.0065720962 0 12969100 -0.006572098 -0.006572098 -3.7437174e-08 -1.7860156e-06 2.5834165e-06 -9.0971243e-07 -0.006572098 0 12969200 -0.0065720997 -0.0065720997 -3.2808886e-08 -1.7360891e-06 2.5141083e-06 -8.7644581e-07 -0.0065720997 0 12969300 -0.0065721013 -0.0065721013 -2.8558985e-08 -1.6878284e-06 2.4469268e-06 -8.4477536e-07 -0.0065721013 0 12969400 -0.0065721029 -0.0065721029 -2.4660143e-08 -1.6411696e-06 2.3818013e-06 -8.1461218e-07 -0.0065721029 0 12969500 -0.0065721043 -0.0065721043 -2.108692e-08 -1.5960518e-06 2.3186638e-06 -7.8587276e-07 -0.0065721043 0 12969600 -0.0065721058 -0.0065721058 -1.7815696e-08 -1.5524168e-06 2.2574484e-06 -7.5847874e-07 -0.0065721058 0 12969700 -0.0065721071 -0.0065721071 -1.4824478e-08 -1.5102087e-06 2.1980917e-06 -7.3235648e-07 -0.0065721071 0 12969800 -0.0065721084 -0.0065721084 -1.2092826e-08 -1.4693741e-06 2.1405324e-06 -7.0743678e-07 -0.0065721084 0 12969900 -0.0065721097 -0.0065721097 -9.6017284e-09 -1.4298619e-06 2.0847113e-06 -6.8365461e-07 -0.0065721097 0 12970000 -0.0065721109 -0.0065721109 -7.3335145e-09 -1.3916231e-06 2.0305714e-06 -6.6094884e-07 -0.0065721109 0 12970100 -0.006572112 -0.006572112 -5.2717429e-09 -1.3546108e-06 1.9780576e-06 -6.3926197e-07 -0.006572112 0 12970200 -0.0065721132 -0.0065721132 -3.4011425e-09 -1.31878e-06 1.9271165e-06 -6.1853993e-07 -0.0065721132 0 12970300 -0.0065721142 -0.0065721142 -1.7075106e-09 -1.2840877e-06 1.877697e-06 -5.9873185e-07 -0.0065721142 0 12970400 -0.0065721153 -0.0065721153 -1.7763871e-10 -1.2504924e-06 1.8297493e-06 -5.7978982e-07 -0.0065721153 0 12970500 -0.0065721163 -0.0065721163 1.2007438e-09 -1.2179545e-06 1.7832255e-06 -5.6166878e-07 -0.0065721163 0 12970600 -0.0065721172 -0.0065721172 2.439047e-09 -1.1864361e-06 1.7380795e-06 -5.4432627e-07 -0.0065721172 0 12970700 -0.0065721181 -0.0065721181 3.547868e-09 -1.1559006e-06 1.6942665e-06 -5.2772231e-07 -0.0065721181 0 12970800 -0.006572119 -0.006572119 4.5370613e-09 -1.1263131e-06 1.6517435e-06 -5.1181921e-07 -0.006572119 0 12970900 -0.0065721199 -0.0065721199 5.4157901e-09 -1.0976398e-06 1.6104687e-06 -4.9658146e-07 -0.0065721199 0 12971000 -0.0065721207 -0.0065721207 6.1925624e-09 -1.0698487e-06 1.5704019e-06 -4.8197555e-07 -0.0065721207 0 12971100 -0.0065721215 -0.0065721215 6.8752588e-09 -1.0429086e-06 1.5315043e-06 -4.6796994e-07 -0.0065721215 0 12971200 -0.0065721223 -0.0065721223 7.4712476e-09 -1.0167899e-06 1.4937384e-06 -4.5453483e-07 -0.0065721223 0 12971300 -0.0065721231 -0.0065721231 7.9873322e-09 -9.9146384e-07 1.4570679e-06 -4.4164209e-07 -0.0065721231 0 12971400 -0.0065721238 -0.0065721238 8.4298444e-09 -9.6690305e-07 1.4214578e-06 -4.2926521e-07 -0.0065721238 0 12971500 -0.0065721245 -0.0065721245 8.8046657e-09 -9.4308109e-07 1.3868742e-06 -4.173791e-07 -0.0065721245 0 12971600 -0.0065721252 -0.0065721252 9.1172561e-09 -9.1997256e-07 1.3532844e-06 -4.0596011e-07 -0.0065721252 0 12971700 -0.0065721259 -0.0065721259 9.3726795e-09 -8.9755306e-07 1.320657e-06 -3.9498586e-07 -0.0065721259 0 12971800 -0.0065721265 -0.0065721265 9.5756331e-09 -8.7579911e-07 1.2889612e-06 -3.8443523e-07 -0.0065721265 0 12971900 -0.0065721272 -0.0065721272 9.7304814e-09 -8.5468812e-07 1.2581678e-06 -3.7428822e-07 -0.0065721272 0 12972000 -0.0065721278 -0.0065721278 9.8412737e-09 -8.3419835e-07 1.2282481e-06 -3.6452594e-07 -0.0065721278 0 12972100 -0.0065721284 -0.0065721284 9.9117596e-09 -8.1430891e-07 1.1991747e-06 -3.5513048e-07 -0.0065721284 0 12972200 -0.0065721289 -0.0065721289 9.9454136e-09 -7.9499966e-07 1.1709209e-06 -3.4608496e-07 -0.0065721289 0 12972300 -0.0065721295 -0.0065721295 9.9454712e-09 -7.7625124e-07 1.143461e-06 -3.3737332e-07 -0.0065721295 0 12972400 -0.00657213 -0.00657213 9.9149208e-09 -7.5804499e-07 1.1167701e-06 -3.2898039e-07 -0.00657213 0 12972500 -0.0065721306 -0.0065721306 9.8565224e-09 -7.4036296e-07 1.0908243e-06 -3.208918e-07 -0.0065721306 0 12972600 -0.0065721311 -0.0065721311 9.7728458e-09 -7.2318785e-07 1.0656003e-06 -3.1309393e-07 -0.0065721311 0 12972700 -0.0065721316 -0.0065721316 9.6662692e-09 -7.06503e-07 1.0410757e-06 -3.0557386e-07 -0.0065721316 0 12972800 -0.0065721321 -0.0065721321 9.5389858e-09 -6.9029234e-07 1.0172286e-06 -2.9831935e-07 -0.0065721321 0 12972900 -0.0065721326 -0.0065721326 9.3930265e-09 -6.7454043e-07 9.9403829e-07 -2.9131878e-07 -0.0065721326 0 12973000 -0.0065721331 -0.0065721331 9.2302757e-09 -6.5923235e-07 9.7148431e-07 -2.8456113e-07 -0.0065721331 0 12973100 -0.0065721335 -0.0065721335 9.052472e-09 -6.4435373e-07 9.4954707e-07 -2.7803593e-07 -0.0065721335 0 12973200 -0.006572134 -0.006572134 8.8612261e-09 -6.2989072e-07 9.2820764e-07 -2.7173324e-07 -0.006572134 0 12973300 -0.0065721344 -0.0065721344 8.6580086e-09 -6.1582998e-07 9.0744764e-07 -2.6564363e-07 -0.0065721344 0 12973400 -0.0065721348 -0.0065721348 8.4441916e-09 -6.0215862e-07 8.8724933e-07 -2.5975813e-07 -0.0065721348 0 12973500 -0.0065721353 -0.0065721353 8.221053e-09 -5.8886421e-07 8.6759558e-07 -2.5406821e-07 -0.0065721353 0 12973600 -0.0065721357 -0.0065721357 7.9897433e-09 -5.7593478e-07 8.4846977e-07 -2.4856576e-07 -0.0065721357 0 12973700 -0.0065721361 -0.0065721361 7.751346e-09 -5.6335878e-07 8.2985589e-07 -2.4324307e-07 -0.0065721361 0 12973800 -0.0065721365 -0.0065721365 7.5068331e-09 -5.5112506e-07 8.1173837e-07 -2.3809281e-07 -0.0065721365 0 12973900 -0.0065721369 -0.0065721369 7.2571245e-09 -5.3922284e-07 7.9410222e-07 -2.3310801e-07 -0.0065721369 0 12974000 -0.0065721372 -0.0065721372 7.0030554e-09 -5.2764175e-07 7.7693289e-07 -2.2828198e-07 -0.0065721372 0 12974100 -0.0065721376 -0.0065721376 6.7453897e-09 -5.1637175e-07 7.6021635e-07 -2.2360843e-07 -0.0065721376 0 12974200 -0.006572138 -0.006572138 6.4848292e-09 -5.0540319e-07 7.4393899e-07 -2.1908131e-07 -0.006572138 0 12974300 -0.0065721383 -0.0065721383 6.2220344e-09 -4.947267e-07 7.2808765e-07 -2.1469485e-07 -0.0065721383 0 12974400 -0.0065721387 -0.0065721387 5.9575888e-09 -4.8433326e-07 7.1264961e-07 -2.1044358e-07 -0.0065721387 0 12974500 -0.006572139 -0.006572139 5.6920237e-09 -4.7421419e-07 6.9761254e-07 -2.0632228e-07 -0.006572139 0 12974600 -0.0065721394 -0.0065721394 5.4258414e-09 -4.6436104e-07 6.8296451e-07 -2.0232595e-07 -0.0065721394 0 12974700 -0.0065721397 -0.0065721397 5.1594866e-09 -4.5476569e-07 6.6869399e-07 -1.9844984e-07 -0.0065721397 0 12974800 -0.00657214 -0.00657214 4.8933825e-09 -4.454203e-07 6.5478982e-07 -1.9468938e-07 -0.00657214 0 12974900 -0.0065721403 -0.0065721403 4.6278865e-09 -4.3631726e-07 6.4124117e-07 -1.9104025e-07 -0.0065721403 0 12975000 -0.0065721407 -0.0065721407 4.3633476e-09 -4.2744926e-07 6.280376e-07 -1.8749829e-07 -0.0065721407 0 12975100 -0.006572141 -0.006572141 4.1000717e-09 -4.188092e-07 6.1516897e-07 -1.8405955e-07 -0.006572141 0 12975200 -0.0065721413 -0.0065721413 3.8383306e-09 -4.1039024e-07 6.0262548e-07 -1.8072025e-07 -0.0065721413 0 12975300 -0.0065721416 -0.0065721416 3.5783793e-09 -4.0218575e-07 5.9039762e-07 -1.7747673e-07 -0.0065721416 0 12975400 -0.0065721419 -0.0065721419 3.3204349e-09 -3.9418935e-07 5.7847621e-07 -1.7432555e-07 -0.0065721419 0 12975500 -0.0065721422 -0.0065721422 3.0647108e-09 -3.8639483e-07 5.6685236e-07 -1.712634e-07 -0.0065721422 0 12975600 -0.0065721425 -0.0065721425 2.8113754e-09 -3.7879622e-07 5.5551743e-07 -1.6828709e-07 -0.0065721425 0 12975700 -0.0065721427 -0.0065721427 2.5605865e-09 -3.7138774e-07 5.4446309e-07 -1.6539359e-07 -0.0065721427 0 12975800 -0.006572143 -0.006572143 2.3124959e-09 -3.6416377e-07 5.3368125e-07 -1.6257999e-07 -0.006572143 0 12975900 -0.0065721433 -0.0065721433 2.0672227e-09 -3.5711892e-07 5.2316409e-07 -1.598435e-07 -0.0065721433 0 12976000 -0.0065721436 -0.0065721436 1.8248747e-09 -3.5024795e-07 5.1290402e-07 -1.5718145e-07 -0.0065721436 0 12976100 -0.0065721438 -0.0065721438 1.5855452e-09 -3.4354579e-07 5.028937e-07 -1.5459128e-07 -0.0065721438 0 12976200 -0.0065721441 -0.0065721441 1.3493183e-09 -3.3700754e-07 4.9312602e-07 -1.5207053e-07 -0.0065721441 0 12976300 -0.0065721444 -0.0065721444 1.1162515e-09 -3.3062845e-07 4.8359407e-07 -1.4961687e-07 -0.0065721444 0 12976400 -0.0065721446 -0.0065721446 8.8642055e-10 -3.2440394e-07 4.7429121e-07 -1.4722801e-07 -0.0065721446 0 12976500 -0.0065721449 -0.0065721449 6.5985632e-10 -3.1832958e-07 4.6521094e-07 -1.4490179e-07 -0.0065721449 0 12976600 -0.0065721451 -0.0065721451 4.3659888e-10 -3.1240105e-07 4.5634698e-07 -1.4263614e-07 -0.0065721451 0 12976700 -0.0065721454 -0.0065721454 2.1668414e-10 -3.066142e-07 4.476933e-07 -1.4042904e-07 -0.0065721454 0 12976800 -0.0065721456 -0.0065721456 1.3014406e-13 -3.0096498e-07 4.3924397e-07 -1.3827859e-07 -0.0065721456 0 12976900 -0.0065721459 -0.0065721459 -2.1305766e-10 -2.9544952e-07 4.3099331e-07 -1.3618296e-07 -0.0065721459 0 12976958 -0.006572146 -0.006572146 -3.3514795e-10 -2.9231033e-07 4.2629677e-07 -1.3499188e-07 -0.006572146 0 Loop time of 43.5477 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657202398485 -0.00657214601106 -0.00657214601345 Force two-norm initial, final = 3.63513e-05 1.54866e-06 Force max component initial, final = 3.02118e-05 2.31702e-07 Final line search alpha, max atom move = 1 2.31702e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93695 | 0.93695 | 0.93695 | 0.0 | 2.15 Output | 0.060526 | 0.060526 | 0.060526 | 0.0 | 0.14 Modify | 0.051597 | 0.051597 | 0.051597 | 0.0 | 0.12 Other | | 3.268 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12976958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12976958 -0.0065678657 -0.0065678657 0.0055495423 0.0033254067 -0.0044035144 0.017726735 -0.0065678657 0 12977000 -0.0065678856 -0.0065678856 1.2744572e-05 6.4740397e-05 -0.00051676367 0.00049025699 -0.0065678856 0 12977100 -0.0065678978 -0.0065678978 -4.9915702e-07 -4.8947016e-06 8.9580003e-06 -5.5607697e-06 -0.0065678978 0 12977200 -0.0065679093 -0.0065679093 -4.4776948e-07 -5.3586759e-06 9.5080794e-06 -5.4927119e-06 -0.0065679093 0 12977300 -0.0065679201 -0.0065679201 -4.0022272e-07 -5.1823773e-06 9.2259492e-06 -5.2442402e-06 -0.0065679201 0 12977400 -0.0065679304 -0.0065679304 -3.5648432e-07 -5.0114622e-06 8.9517338e-06 -5.0097246e-06 -0.0065679304 0 12977500 -0.0065679401 -0.0065679401 -3.1626667e-07 -4.8475364e-06 8.6870158e-06 -4.7882794e-06 -0.0065679401 0 12977600 -0.0065679493 -0.0065679493 -2.793038e-07 -4.690267e-06 8.4314372e-06 -4.5790816e-06 -0.0065679493 0 12977700 -0.006567958 -0.006567958 -2.4534965e-07 -4.5393347e-06 8.1846501e-06 -4.3813643e-06 -0.006567958 0 12977800 -0.0065679663 -0.0065679663 -2.1417644e-07 -4.3944377e-06 7.9463209e-06 -4.1944125e-06 -0.0065679663 0 12977900 -0.0065679741 -0.0065679741 -1.8557342e-07 -4.2552911e-06 7.7161302e-06 -4.0175594e-06 -0.0065679741 0 12978000 -0.0065679815 -0.0065679815 -1.593455e-07 -4.1216254e-06 7.4937715e-06 -3.8501826e-06 -0.0065679815 0 12978100 -0.0065679886 -0.0065679886 -1.3531217e-07 -3.993186e-06 7.278951e-06 -3.6917016e-06 -0.0065679886 0 12978200 -0.0065679953 -0.0065679953 -1.133063e-07 -3.8697316e-06 7.071387e-06 -3.5415743e-06 -0.0065679953 0 12978300 -0.0065680017 -0.0065680017 -9.3173264e-08 -3.7510342e-06 6.8708091e-06 -3.3992947e-06 -0.0065680017 0 12978400 -0.0065680078 -0.0065680078 -7.4769912e-08 -3.6368776e-06 6.676958e-06 -3.2643902e-06 -0.0065680078 0 12978500 -0.0065680135 -0.0065680135 -5.7963752e-08 -3.527057e-06 6.4895847e-06 -3.1364189e-06 -0.0065680135 0 12978600 -0.006568019 -0.006568019 -4.2632166e-08 -3.4213786e-06 6.3084504e-06 -3.0149683e-06 -0.006568019 0 12978700 -0.0065680243 -0.0065680243 -2.8661666e-08 -3.3196582e-06 6.1333258e-06 -2.8996526e-06 -0.0065680243 0 12978800 -0.0065680293 -0.0065680293 -1.5947195e-08 -3.2217214e-06 5.9639906e-06 -2.7901108e-06 -0.0065680293 0 12978900 -0.0065680341 -0.0065680341 -4.391555e-09 -3.1274026e-06 5.8002335e-06 -2.6860056e-06 -0.0065680341 0 12979000 -0.0065680386 -0.0065680386 6.0952342e-09 -3.0365444e-06 5.6418513e-06 -2.5870212e-06 -0.0065680386 0 12979100 -0.006568043 -0.006568043 1.5596456e-08 -2.9489977e-06 5.4886491e-06 -2.492862e-06 -0.006568043 0 12979200 -0.0065680471 -0.0065680471 2.4189135e-08 -2.8646205e-06 5.3404393e-06 -2.4032514e-06 -0.0065680471 0 12979300 -0.0065680511 -0.0065680511 3.1944596e-08 -2.7832779e-06 5.197042e-06 -2.3179303e-06 -0.0065680511 0 12979400 -0.0065680549 -0.0065680549 3.8928811e-08 -2.7048419e-06 5.0582841e-06 -2.2366558e-06 -0.0065680549 0 12979500 -0.0065680586 -0.0065680586 4.5202836e-08 -2.6291903e-06 4.9239993e-06 -2.1592005e-06 -0.0065680586 0 12979600 -0.0065680621 -0.0065680621 5.0823147e-08 -2.5562071e-06 4.7940276e-06 -2.0853511e-06 -0.0065680621 0 12979700 -0.0065680654 -0.0065680654 5.5841994e-08 -2.4857819e-06 4.6682155e-06 -2.0149076e-06 -0.0065680654 0 12979800 -0.0065680686 -0.0065680686 6.0307712e-08 -2.4178095e-06 4.5464151e-06 -1.9476825e-06 -0.0065680686 0 12979900 -0.0065680717 -0.0065680717 6.4265001e-08 -2.3521896e-06 4.4284843e-06 -1.8834997e-06 -0.0065680717 0 12980000 -0.0065680747 -0.0065680747 6.7755211e-08 -2.2888267e-06 4.3142864e-06 -1.8221941e-06 -0.0065680747 0 12980100 -0.0065680776 -0.0065680776 7.0816588e-08 -2.2276299e-06 4.20369e-06 -1.7636104e-06 -0.0065680776 0 12980200 -0.0065680803 -0.0065680803 7.3484467e-08 -2.1685123e-06 4.0965687e-06 -1.707603e-06 -0.0065680803 0 12980300 -0.006568083 -0.006568083 7.5791527e-08 -2.1113911e-06 3.9928007e-06 -1.654035e-06 -0.006568083 0 12980400 -0.0065680855 -0.0065680855 7.776799e-08 -2.0561873e-06 3.892269e-06 -1.6027777e-06 -0.0065680855 0 12980500 -0.0065680879 -0.0065680879 7.9441765e-08 -2.0028254e-06 3.7948609e-06 -1.5537102e-06 -0.0065680879 0 12980600 -0.0065680903 -0.0065680903 8.0838655e-08 -1.9512335e-06 3.700468e-06 -1.5067185e-06 -0.0065680903 0 12980700 -0.0065680926 -0.0065680926 8.1982483e-08 -1.9013428e-06 3.6089859e-06 -1.4616957e-06 -0.0065680926 0 12980800 -0.0065680948 -0.0065680948 8.2895273e-08 -1.8530875e-06 3.5203142e-06 -1.4185409e-06 -0.0065680948 0 12980900 -0.0065680969 -0.0065680969 8.3597342e-08 -1.8064049e-06 3.4343562e-06 -1.3771593e-06 -0.0065680969 0 12981000 -0.006568099 -0.006568099 8.4107467e-08 -1.7612348e-06 3.3510187e-06 -1.3374615e-06 -0.006568099 0 12981100 -0.006568101 -0.006568101 8.4442956e-08 -1.7175199e-06 3.2702121e-06 -1.2993633e-06 -0.006568101 0 12981200 -0.0065681029 -0.0065681029 8.4619807e-08 -1.6752053e-06 3.19185e-06 -1.2627853e-06 -0.0065681029 0 12981300 -0.0065681047 -0.0065681047 8.4652754e-08 -1.6342383e-06 3.1158492e-06 -1.2276527e-06 -0.0065681047 0 12981400 -0.0065681065 -0.0065681065 8.45554e-08 -1.5945687e-06 3.0421297e-06 -1.1938949e-06 -0.0065681065 0 12981500 -0.0065681083 -0.0065681083 8.4340273e-08 -1.5561482e-06 2.9706143e-06 -1.1614452e-06 -0.0065681083 0 12981600 -0.00656811 -0.00656811 8.4018925e-08 -1.5189309e-06 2.9012285e-06 -1.1302408e-06 -0.00656811 0 12981700 -0.0065681116 -0.0065681116 8.3601998e-08 -1.4828725e-06 2.8339008e-06 -1.1002223e-06 -0.0065681116 0 12981800 -0.0065681132 -0.0065681132 8.3099292e-08 -1.4479306e-06 2.7685622e-06 -1.0713337e-06 -0.0065681132 0 12981900 -0.0065681148 -0.0065681148 8.2519823e-08 -1.4140648e-06 2.7051461e-06 -1.0435218e-06 -0.0065681148 0 12982000 -0.0065681163 -0.0065681163 8.187187e-08 -1.381236e-06 2.6435884e-06 -1.0167367e-06 -0.0065681163 0 12982100 -0.0065681177 -0.0065681177 8.1163078e-08 -1.3494071e-06 2.5838272e-06 -9.9093092e-07 -0.0065681177 0 12982200 -0.0065681191 -0.0065681191 8.0400456e-08 -1.3185422e-06 2.5258031e-06 -9.660596e-07 -0.0065681191 0 12982300 -0.0065681205 -0.0065681205 7.9590427e-08 -1.288607e-06 2.4694586e-06 -9.4208034e-07 -0.0065681205 0 12982400 -0.0065681218 -0.0065681218 7.8738915e-08 -1.2595687e-06 2.4147384e-06 -9.1895295e-07 -0.0065681218 0 12982500 -0.0065681231 -0.0065681231 7.7851324e-08 -1.2313955e-06 2.3615889e-06 -8.9663941e-07 -0.0065681231 0 12982600 -0.0065681244 -0.0065681244 7.6932628e-08 -1.2040573e-06 2.3099588e-06 -8.7510367e-07 -0.0065681244 0 12982700 -0.0065681257 -0.0065681257 7.5987378e-08 -1.1775247e-06 2.2597984e-06 -8.5431154e-07 -0.0065681257 0 12982800 -0.0065681269 -0.0065681269 7.5019734e-08 -1.1517699e-06 2.2110598e-06 -8.3423063e-07 -0.0065681269 0 12982900 -0.006568128 -0.006568128 7.403349e-08 -1.126766e-06 2.1636967e-06 -8.1483022e-07 -0.006568128 0 12983000 -0.0065681292 -0.0065681292 7.3032131e-08 -1.1024872e-06 2.1176647e-06 -7.9608114e-07 -0.0065681292 0 12983100 -0.0065681303 -0.0065681303 7.2018826e-08 -1.0789086e-06 2.0729207e-06 -7.7795571e-07 -0.0065681303 0 12983200 -0.0065681314 -0.0065681314 7.099645e-08 -1.0560063e-06 2.0294233e-06 -7.6042764e-07 -0.0065681314 0 12983300 -0.0065681325 -0.0065681325 6.9967639e-08 -1.0337575e-06 1.9871324e-06 -7.4347196e-07 -0.0065681325 0 12983400 -0.0065681335 -0.0065681335 6.8934787e-08 -1.0121401e-06 1.9460094e-06 -7.2706492e-07 -0.0065681335 0 12983500 -0.0065681345 -0.0065681345 6.7900044e-08 -9.9113289e-07 1.906017e-06 -7.1118399e-07 -0.0065681345 0 12983600 -0.0065681355 -0.0065681355 6.6865391e-08 -9.7071541e-07 1.8671193e-06 -6.9580768e-07 -0.0065681355 0 12983700 -0.0065681365 -0.0065681365 6.5832577e-08 -9.5086807e-07 1.8292814e-06 -6.8091561e-07 -0.0065681365 0 12983800 -0.0065681374 -0.0065681374 6.4803232e-08 -9.3157194e-07 1.79247e-06 -6.6648832e-07 -0.0065681374 0 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-0.0065681522 -0.0065681522 4.7131982e-08 -6.4903586e-07 1.2509376e-06 -4.6050584e-07 -0.0065681522 0 12985800 -0.0065681529 -0.0065681529 4.63334e-08 -6.3770103e-07 1.2291243e-06 -4.524231e-07 -0.0065681529 0 12985900 -0.0065681535 -0.0065681535 4.5548998e-08 -6.26647e-07 1.2078458e-06 -4.445518e-07 -0.0065681535 0 12986000 -0.0065681541 -0.0065681541 4.4778749e-08 -6.1586527e-07 1.1870863e-06 -4.3688477e-07 -0.0065681541 0 12986100 -0.0065681547 -0.0065681547 4.4022551e-08 -6.053477e-07 1.1668305e-06 -4.2941518e-07 -0.0065681547 0 12986200 -0.0065681553 -0.0065681553 4.3280342e-08 -5.9508636e-07 1.1470638e-06 -4.2213644e-07 -0.0065681553 0 12986300 -0.0065681559 -0.0065681559 4.2552001e-08 -5.850736e-07 1.1277718e-06 -4.1504223e-07 -0.0065681559 0 12986400 -0.0065681565 -0.0065681565 4.1837388e-08 -5.753021e-07 1.1089408e-06 -4.0812653e-07 -0.0065681565 0 12986500 -0.0065681571 -0.0065681571 4.1136394e-08 -5.6576468e-07 1.0905573e-06 -4.0138347e-07 -0.0065681571 0 12986600 -0.0065681576 -0.0065681576 4.0448856e-08 -5.5645447e-07 1.0726085e-06 -3.9480748e-07 -0.0065681576 0 12986700 -0.0065681582 -0.0065681582 3.9774606e-08 -5.4736483e-07 1.0550818e-06 -3.883932e-07 -0.0065681582 0 12986800 -0.0065681587 -0.0065681587 3.9113481e-08 -5.3848929e-07 1.0379652e-06 -3.8213545e-07 -0.0065681587 0 12986900 -0.0065681593 -0.0065681593 3.8465304e-08 -5.2982167e-07 1.0212469e-06 -3.7602928e-07 -0.0065681593 0 12986958 -0.0065681596 -0.0065681596 3.8095226e-08 -5.2488733e-07 1.0117283e-06 -3.7255525e-07 -0.0065681596 0 Loop time of 43.6645 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656786567079 -0.00656815956833 -0.00656815957361 Force two-norm initial, final = 5.03012e-05 2.29716e-06 Force max component initial, final = 4.6771e-05 5.51243e-07 Final line search alpha, max atom move = 1 5.51243e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.109 | 39.109 | 39.109 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1242 | 1.1242 | 1.1242 | 0.0 | 2.57 Output | 0.023833 | 0.023833 | 0.023833 | 0.0 | 0.05 Modify | 0.088184 | 0.088184 | 0.088184 | 0.0 | 0.20 Other | | 3.32 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12986958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12986958 -0.0065625827 -0.0065625827 0.0072974527 0.002071625 -0.0032239323 0.023044665 -0.0065625827 0 12987000 -0.0065626143 -0.0065626143 1.7373327e-05 -0.00011050742 -0.00046438268 0.00062701008 -0.0065626143 0 12987100 -0.0065626354 -0.0065626354 -5.310224e-07 -5.8049845e-06 1.481907e-05 -1.0607152e-05 -0.0065626354 0 12987200 -0.0065626553 -0.0065626553 -4.5321666e-07 -5.8843922e-06 1.4899874e-05 -1.0375132e-05 -0.0065626553 0 12987300 -0.0065626742 -0.0065626742 -3.8179066e-07 -5.6741876e-06 1.4435771e-05 -9.9069558e-06 -0.0065626742 0 12987400 -0.006562692 -0.006562692 -3.1675467e-07 -5.4725945e-06 1.3987882e-05 -9.4655519e-06 -0.006562692 0 12987500 -0.0065627088 -0.0065627088 -2.5759046e-07 -5.2801615e-06 1.3556621e-05 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1.031893e-05 -6.1965675e-06 -0.0065628261 0 12988500 -0.0065628361 -0.0065628361 9.9483585e-08 -3.7642296e-06 1.002059e-05 -5.95791e-06 -0.0065628361 0 12988600 -0.0065628457 -0.0065628457 1.1852963e-07 -3.6456611e-06 9.7327726e-06 -5.7315226e-06 -0.0065628457 0 12988700 -0.0065628548 -0.0065628548 1.3548698e-07 -3.5319364e-06 9.4550606e-06 -5.5166633e-06 -0.0065628548 0 12988800 -0.0065628635 -0.0065628635 1.5053257e-07 -3.4228184e-06 9.1870558e-06 -5.3126398e-06 -0.0065628635 0 12988900 -0.0065628719 -0.0065628719 1.6382921e-07 -3.3180837e-06 8.9283772e-06 -5.1188059e-06 -0.0065628719 0 12989000 -0.0065628798 -0.0065628798 1.7552679e-07 -3.2175216e-06 8.6786603e-06 -4.9345583e-06 -0.0065628798 0 12989100 -0.0065628875 -0.0065628875 1.8576322e-07 -3.1209331e-06 8.4375562e-06 -4.7593335e-06 -0.0065628875 0 12989200 -0.0065628948 -0.0065628948 1.9466541e-07 -3.0281301e-06 8.2047312e-06 -4.5926048e-06 -0.0065628948 0 12989300 -0.0065629018 -0.0065629018 2.0235014e-07 -2.938935e-06 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6.2677609e-06 -3.2984973e-06 -0.0065629536 0 12990300 -0.0065629584 -0.0065629584 2.3208802e-07 -2.2125652e-06 6.1076081e-06 -3.1987788e-06 -0.0065629584 0 12990400 -0.0065629629 -0.0065629629 2.3186897e-07 -2.1537249e-06 5.9526701e-06 -3.1033383e-06 -0.0065629629 0 12990500 -0.0065629674 -0.0065629674 2.3127779e-07 -2.0969712e-06 5.8027548e-06 -3.0119502e-06 -0.0065629674 0 12990600 -0.0065629716 -0.0065629716 2.3035324e-07 -2.0422156e-06 5.6576776e-06 -2.9244023e-06 -0.0065629716 0 12990700 -0.0065629758 -0.0065629758 2.2913079e-07 -1.9893737e-06 5.5172615e-06 -2.8404954e-06 -0.0065629758 0 12990800 -0.0065629798 -0.0065629798 2.2764294e-07 -1.9383655e-06 5.3813363e-06 -2.760042e-06 -0.0065629798 0 12990900 -0.0065629837 -0.0065629837 2.2591949e-07 -1.8891148e-06 5.249739e-06 -2.6828658e-06 -0.0065629837 0 12991000 -0.0065629874 -0.0065629874 2.2398765e-07 -1.841549e-06 5.1223128e-06 -2.6088008e-06 -0.0065629874 0 12991100 -0.0065629911 -0.0065629911 2.2187236e-07 -1.7955992e-06 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4.0471003e-06 -2.0089812e-06 -0.0065630195 0 12992100 -0.0065630223 -0.0065630223 1.9477424e-07 -1.4119189e-06 3.9568128e-06 -1.9605712e-06 -0.0065630223 0 12992200 -0.006563025 -0.006563025 1.9177807e-07 -1.3800107e-06 3.869232e-06 -1.9138871e-06 -0.006563025 0 12992300 -0.0065630276 -0.0065630276 1.8877053e-07 -1.3491017e-06 3.7842641e-06 -1.8688508e-06 -0.0065630276 0 12992400 -0.0065630301 -0.0065630301 1.8575881e-07 -1.3191542e-06 3.701819e-06 -1.8253883e-06 -0.0065630301 0 12992500 -0.0065630326 -0.0065630326 1.8274936e-07 -1.2901323e-06 3.6218101e-06 -1.7834296e-06 -0.0065630326 0 12992600 -0.0065630351 -0.0065630351 1.7974796e-07 -1.2620016e-06 3.5441538e-06 -1.7429083e-06 -0.0065630351 0 12992700 -0.0065630374 -0.0065630374 1.767598e-07 -1.234729e-06 3.4687699e-06 -1.7037615e-06 -0.0065630374 0 12992800 -0.0065630398 -0.0065630398 1.7378951e-07 -1.208283e-06 3.3955811e-06 -1.6659296e-06 -0.0065630398 0 12992900 -0.006563042 -0.006563042 1.7084121e-07 -1.1826333e-06 3.324513e-06 -1.6293561e-06 -0.006563042 0 12993000 -0.0065630443 -0.0065630443 1.6791857e-07 -1.1577511e-06 3.255494e-06 -1.5939872e-06 -0.0065630443 0 12993100 -0.0065630464 -0.0065630464 1.6502481e-07 -1.1336085e-06 3.1884551e-06 -1.5597722e-06 -0.0065630464 0 12993200 -0.0065630485 -0.0065630485 1.6216276e-07 -1.1101789e-06 3.1233298e-06 -1.5266626e-06 -0.0065630485 0 12993300 -0.0065630506 -0.0065630506 1.5933492e-07 -1.087437e-06 3.0600542e-06 -1.4946125e-06 -0.0065630506 0 12993400 -0.0065630527 -0.0065630527 1.5654344e-07 -1.0653581e-06 2.9985668e-06 -1.4635783e-06 -0.0065630527 0 12993500 -0.0065630547 -0.0065630547 1.5379019e-07 -1.043919e-06 2.938808e-06 -1.4335184e-06 -0.0065630547 0 12993600 -0.0065630566 -0.0065630566 1.5107676e-07 -1.0230971e-06 2.8807208e-06 -1.4043935e-06 -0.0065630566 0 12993700 -0.0065630585 -0.0065630585 1.4840448e-07 -1.0028708e-06 2.8242501e-06 -1.3761658e-06 -0.0065630585 0 12993800 -0.0065630604 -0.0065630604 1.4577449e-07 -9.8321945e-07 2.7693427e-06 -1.3487998e-06 -0.0065630604 0 12993900 -0.0065630622 -0.0065630622 1.431877e-07 -9.6412311e-07 2.7159476e-06 -1.3222614e-06 -0.0065630622 0 12994000 -0.006563064 -0.006563064 1.4064483e-07 -9.4556272e-07 2.6640153e-06 -1.2965181e-06 -0.006563064 0 12994100 -0.0065630658 -0.0065630658 1.3814646e-07 -9.2751991e-07 2.6134983e-06 -1.271539e-06 -0.0065630658 0 12994200 -0.0065630676 -0.0065630676 1.35693e-07 -9.0997709e-07 2.5643509e-06 -1.2472948e-06 -0.0065630676 0 12994300 -0.0065630693 -0.0065630693 1.3328472e-07 -8.929173e-07 2.5165288e-06 -1.2237574e-06 -0.0065630693 0 12994400 -0.0065630709 -0.0065630709 1.3092176e-07 -8.7632432e-07 2.4699894e-06 -1.2008998e-06 -0.0065630709 0 12994500 -0.0065630726 -0.0065630726 1.2860417e-07 -8.6018245e-07 2.4246917e-06 -1.1786967e-06 -0.0065630726 0 12994600 -0.0065630742 -0.0065630742 1.2633189e-07 -8.4447668e-07 2.380596e-06 -1.1571236e-06 -0.0065630742 0 12994700 -0.0065630758 -0.0065630758 1.2410476e-07 -8.2919254e-07 2.337664e-06 -1.1361572e-06 -0.0065630758 0 12994800 -0.0065630774 -0.0065630774 1.2192255e-07 -8.1431611e-07 2.2958589e-06 -1.1157751e-06 -0.0065630774 0 12994900 -0.0065630789 -0.0065630789 1.1978496e-07 -7.9983401e-07 2.2551452e-06 -1.0959563e-06 -0.0065630789 0 12995000 -0.0065630804 -0.0065630804 1.1769161e-07 -7.8573337e-07 2.2154884e-06 -1.0766802e-06 -0.0065630804 0 12995100 -0.0065630819 -0.0065630819 1.156421e-07 -7.7200177e-07 2.1768556e-06 -1.0579275e-06 -0.0065630819 0 12995200 -0.0065630833 -0.0065630833 1.1363593e-07 -7.5862728e-07 2.1392146e-06 -1.0396795e-06 -0.0065630833 0 12995300 -0.0065630848 -0.0065630848 1.1167259e-07 -7.4559842e-07 2.1025347e-06 -1.0219185e-06 -0.0065630848 0 12995400 -0.0065630862 -0.0065630862 1.097515e-07 -7.3290413e-07 2.066786e-06 -1.0046274e-06 -0.0065630862 0 12995500 -0.0065630876 -0.0065630876 1.0787212e-07 -7.2053371e-07 2.0319399e-06 -9.8778986e-07 -0.0065630876 0 12995600 -0.0065630889 -0.0065630889 1.060338e-07 -7.0847695e-07 1.9979686e-06 -9.7139024e-07 -0.0065630889 0 12995700 -0.0065630903 -0.0065630903 1.042359e-07 -6.9672391e-07 1.9648452e-06 -9.5541359e-07 -0.0065630903 0 12995800 -0.0065630916 -0.0065630916 1.0247776e-07 -6.8526507e-07 1.9325439e-06 -9.3984554e-07 -0.0065630916 0 12995900 -0.0065630929 -0.0065630929 1.007587e-07 -6.7409125e-07 1.9010397e-06 -9.246723e-07 -0.0065630929 0 12996000 -0.0065630942 -0.0065630942 9.9078024e-08 -6.6319358e-07 1.8703084e-06 -9.098807e-07 -0.0065630942 0 12996100 -0.0065630955 -0.0065630955 9.7435046e-08 -6.5256352e-07 1.8403267e-06 -8.9545804e-07 -0.0065630955 0 12996200 -0.0065630967 -0.0065630967 9.5829025e-08 -6.4219283e-07 1.8110721e-06 -8.8139218e-07 -0.0065630967 0 12996300 -0.0065630979 -0.0065630979 9.4259274e-08 -6.3207357e-07 1.7825228e-06 -8.6767142e-07 -0.0065630979 0 12996400 -0.0065630992 -0.0065630992 9.2725053e-08 -6.2219806e-07 1.7546578e-06 -8.5428459e-07 -0.0065630992 0 12996500 -0.0065631004 -0.0065631004 9.1225643e-08 -6.1255892e-07 1.7274568e-06 -8.412209e-07 -0.0065631004 0 12996600 -0.0065631015 -0.0065631015 8.9760324e-08 -6.0314902e-07 1.7009e-06 -8.2847002e-07 -0.0065631015 0 12996700 -0.0065631027 -0.0065631027 8.8328387e-08 -5.9396145e-07 1.6749686e-06 -8.16022e-07 -0.0065631027 0 12996800 -0.0065631038 -0.0065631038 8.6929094e-08 -5.8498958e-07 1.6496441e-06 -8.0386728e-07 -0.0065631038 0 12996900 -0.006563105 -0.006563105 8.5561755e-08 -5.7622698e-07 1.6249089e-06 -7.9199668e-07 -0.006563105 0 12996958 -0.0065631056 -0.0065631056 8.4783043e-08 -5.7123812e-07 1.6108257e-06 -7.8523843e-07 -0.0065631056 0 Loop time of 43.8035 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656258267178 -0.00656310559786 -0.00656310560898 Force two-norm initial, final = 6.34753e-05 3.33396e-06 Force max component initial, final = 6.08219e-05 8.51355e-07 Final line search alpha, max atom move = 1 8.51355e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.33 Output | 0.023935 | 0.023935 | 0.023935 | 0.0 | 0.05 Modify | 0.07224 | 0.07224 | 0.07224 | 0.0 | 0.16 Other | | 3.458 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12996958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12996958 -0.0065568246 -0.0065568246 0.0083006032 0.00065507672 -0.0023278436 0.026574577 -0.0065568246 0 12997000 -0.0065568662 -0.0065568662 2.0742839e-05 -0.00025158552 -0.00040271519 0.00071652922 -0.0065568662 0 12997100 -0.0065568947 -0.0065568947 -2.2356883e-07 -4.2533395e-06 1.9305806e-05 -1.5723173e-05 -0.0065568947 0 12997200 -0.0065569216 -0.0065569216 -1.3698588e-07 -4.0887723e-06 1.898185e-05 -1.5304035e-05 -0.0065569216 0 12997300 -0.006556947 -0.006556947 -5.8294643e-08 -3.9258902e-06 1.8369413e-05 -1.4618407e-05 -0.006556947 0 12997400 -0.006556971 -0.006556971 1.2297523e-08 -3.7712144e-06 1.778058e-05 -1.3972473e-05 -0.006556971 0 12997500 -0.0065569938 -0.0065569938 7.5495831e-08 -3.624547e-06 1.7214724e-05 -1.336369e-05 -0.0065569938 0 12997600 -0.0065570153 -0.0065570153 1.3194657e-07 -3.485395e-06 1.6670825e-05 -1.278959e-05 -0.0065570153 0 12997700 -0.0065570357 -0.0065570357 1.8224188e-07 -3.353299e-06 1.6147913e-05 -1.2247888e-05 -0.0065570357 0 12997800 -0.0065570551 -0.0065570551 2.2692429e-07 -3.2278317e-06 1.5645065e-05 -1.1736461e-05 -0.0065570551 0 12997900 -0.0065570735 -0.0065570735 2.6649083e-07 -3.108595e-06 1.5161408e-05 -1.1253341e-05 -0.0065570735 0 12998000 -0.006557091 -0.006557091 3.0139689e-07 -2.9952181e-06 1.4696109e-05 -1.07967e-05 -0.006557091 0 12998100 -0.0065571076 -0.0065571076 3.3205963e-07 -2.8873554e-06 1.4248376e-05 -1.0364841e-05 -0.0065571076 0 12998200 -0.0065571234 -0.0065571234 3.5886122e-07 -2.7846845e-06 1.3817456e-05 -9.956188e-06 -0.0065571234 0 12998300 -0.0065571384 -0.0065571384 3.8215171e-07 -2.6869047e-06 1.3402634e-05 -9.5692739e-06 -0.0065571384 0 12998400 -0.0065571528 -0.0065571528 4.0225171e-07 -2.5937351e-06 1.3003226e-05 -9.2027359e-06 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-0.006557554 -0.006557554 1.4194088e-07 -4.0243721e-07 2.179387e-06 -1.3511271e-06 -0.006557554 0 13006700 -0.006557556 -0.006557556 1.3955666e-07 -3.966997e-07 2.1477461e-06 -1.3323764e-06 -0.006557556 0 13006800 -0.0065575579 -0.0065575579 1.3723143e-07 -3.9109535e-07 2.1168452e-06 -1.3140556e-06 -0.0065575579 0 13006900 -0.0065575598 -0.0065575598 1.3496368e-07 -3.8562012e-07 2.0866624e-06 -1.2961513e-06 -0.0065575598 0 13006958 -0.0065575609 -0.0065575609 1.3367413e-07 -3.825021e-07 2.069477e-06 -1.2859525e-06 -0.0065575609 0 Loop time of 43.6566 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655682464555 -0.00655756083169 -0.0065575608503 Force two-norm initial, final = 7.26131e-05 4.31392e-06 Force max component initial, final = 7.01691e-05 1.09109e-06 Final line search alpha, max atom move = 1 1.09109e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.065 | 39.065 | 39.065 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1947 | 1.1947 | 1.1947 | 0.0 | 2.74 Output | 0.0034871 | 0.0034871 | 0.0034871 | 0.0 | 0.01 Modify | 0.071995 | 0.071995 | 0.071995 | 0.0 | 0.16 Other | | 3.321 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13006958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13006958 -0.0065510716 -0.0065510716 0.0086904593 -0.00054039389 -0.0015788956 0.028190668 -0.0065510716 0 13007000 -0.0065511183 -0.0065511183 2.2895144e-05 -0.00034483188 -0.00033888105 0.00075239836 -0.0065511183 0 13007100 -0.0065511508 -0.0065511508 3.6391777e-07 -9.469059e-07 2.1614297e-05 -1.9575638e-05 -0.0065511508 0 13007200 -0.0065511814 -0.0065511814 4.3804735e-07 -6.8777286e-07 2.1010478e-05 -1.9008563e-05 -0.0065511814 0 13007300 -0.0065512104 -0.0065512104 5.0432159e-07 -6.3635574e-07 2.0319352e-05 -1.8170031e-05 -0.0065512104 0 13007400 -0.0065512378 -0.0065512378 5.6227465e-07 -5.8925881e-07 1.9656237e-05 -1.7380154e-05 -0.0065512378 0 13007500 -0.0065512638 -0.0065512638 6.1268507e-07 -5.4593283e-07 1.9019767e-05 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-2.121503e-06 -0.0065519168 0 13015700 -0.0065519198 -0.0065519198 2.2487208e-07 -3.2645029e-08 2.79849e-06 -2.0912287e-06 -0.0065519198 0 13015800 -0.0065519228 -0.0065519228 2.2061955e-07 -3.2417584e-08 2.7559711e-06 -2.0616949e-06 -0.0065519228 0 13015900 -0.0065519257 -0.0065519257 2.1647795e-07 -3.2193973e-08 2.7145048e-06 -2.032877e-06 -0.0065519257 0 13016000 -0.0065519286 -0.0065519286 2.124443e-07 -3.197392e-08 2.6740582e-06 -2.0047514e-06 -0.0065519286 0 13016100 -0.0065519315 -0.0065519315 2.0851564e-07 -3.1757203e-08 2.6345995e-06 -1.9772954e-06 -0.0065519315 0 13016200 -0.0065519344 -0.0065519344 2.0468913e-07 -3.1543565e-08 2.5960981e-06 -1.9504872e-06 -0.0065519344 0 13016300 -0.0065519372 -0.0065519372 2.0096196e-07 -3.1332807e-08 2.5585247e-06 -1.924306e-06 -0.0065519372 0 13016400 -0.00655194 -0.00655194 1.973314e-07 -3.112475e-08 2.5218506e-06 -1.8987316e-06 -0.00655194 0 13016500 -0.0065519427 -0.0065519427 1.9379479e-07 -3.0919214e-08 2.4860485e-06 -1.8737449e-06 -0.0065519427 0 13016600 -0.0065519455 -0.0065519455 1.9034951e-07 -3.0716045e-08 2.4510918e-06 -1.8493272e-06 -0.0065519455 0 13016700 -0.0065519482 -0.0065519482 1.8699302e-07 -3.0515104e-08 2.4169549e-06 -1.8254607e-06 -0.0065519482 0 13016800 -0.0065519508 -0.0065519508 1.8372288e-07 -3.0316233e-08 2.3836132e-06 -1.8021283e-06 -0.0065519508 0 13016900 -0.0065519535 -0.0065519535 1.8053662e-07 -3.0119377e-08 2.3510428e-06 -1.7793135e-06 -0.0065519535 0 13016958 -0.006551955 -0.006551955 1.7872613e-07 -3.0006046e-08 2.3324962e-06 -1.7663118e-06 -0.006551955 0 Loop time of 43.6482 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655107157497 -0.00655195495416 -0.00655195498025 Force two-norm initial, final = 7.69243e-05 5.10795e-06 Force max component initial, final = 7.44744e-05 1.25629e-06 Final line search alpha, max atom move = 1 1.25629e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.339 | 39.339 | 39.339 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1051 | 1.1051 | 1.1051 | 0.0 | 2.53 Output | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 0.01 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.26 Other | | 3.088 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13016958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13016958 -0.0065456639 -0.0065456639 0.0085562603 -0.001409186 -0.0010068959 0.028084863 -0.0065456639 0 13017000 -0.0065457106 -0.0065457106 2.3726469e-05 -0.00039128523 -0.00027997861 0.00074244325 -0.0065457106 0 13017100 -0.0065457433 -0.0065457433 1.0622963e-06 2.8381208e-06 2.1814108e-05 -2.146534e-05 -0.0065457433 0 13017200 -0.0065457742 -0.0065457742 1.1089058e-06 3.0884739e-06 2.1067224e-05 -2.0828981e-05 -0.0065457742 0 13017300 -0.0065458034 -0.0065458034 1.1490252e-06 3.0092134e-06 2.037134e-05 -1.9933478e-05 -0.0065458034 0 13017400 -0.0065458312 -0.0065458312 1.1819557e-06 2.9310157e-06 1.9704309e-05 -1.9089457e-05 -0.0065458312 0 13017500 -0.0065458575 -0.0065458575 1.2084263e-06 2.8544838e-06 1.9064381e-05 -1.8293586e-05 -0.0065458575 0 13017600 -0.0065458825 -0.0065458825 1.2291001e-06 2.7796508e-06 1.8450293e-05 -1.7542643e-05 -0.0065458825 0 13017700 -0.0065459063 -0.0065459063 1.2445797e-06 2.7065388e-06 1.7860849e-05 -1.6833649e-05 -0.0065459063 0 13017800 -0.0065459289 -0.0065459289 1.2554126e-06 2.6351617e-06 1.7294918e-05 -1.6163842e-05 -0.0065459289 0 13017900 -0.0065459505 -0.0065459505 1.2620962e-06 2.565526e-06 1.6751427e-05 -1.5530664e-05 -0.0065459505 0 13018000 -0.006545971 -0.006545971 1.2650819e-06 2.4976315e-06 1.6229357e-05 -1.4931743e-05 -0.006545971 0 13018100 -0.0065459907 -0.0065459907 1.2647797e-06 2.4314728e-06 1.5727745e-05 -1.4364878e-05 -0.0065459907 0 13018200 -0.0065460094 -0.0065460094 1.2615614e-06 2.367039e-06 1.5245673e-05 -1.3828028e-05 -0.0065460094 0 13018300 -0.0065460274 -0.0065460274 1.2557642e-06 2.3043152e-06 1.4782273e-05 -1.3319296e-05 -0.0065460274 0 13018400 -0.0065460445 -0.0065460445 1.2476938e-06 2.2432829e-06 1.4336719e-05 -1.283692e-05 -0.0065460445 0 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9.1217399e-07 1.3663066e-06 8.4127481e-06 -7.0425327e-06 -0.006546274 0 13020400 -0.0065462826 -0.0065462826 8.925612e-07 1.3327048e-06 8.2002805e-06 -6.8553018e-06 -0.0065462826 0 13020500 -0.0065462911 -0.0065462911 8.7315803e-07 1.3001264e-06 7.9951007e-06 -6.675753e-06 -0.0065462911 0 13020600 -0.0065462993 -0.0065462993 8.539901e-07 1.2685404e-06 7.79692e-06 -6.5034902e-06 -0.0065462993 0 13020700 -0.0065463074 -0.0065463074 8.3507955e-07 1.2379169e-06 7.6054627e-06 -6.3381409e-06 -0.0065463074 0 13020800 -0.0065463152 -0.0065463152 8.1644529e-07 1.2082262e-06 7.4204649e-06 -6.1793552e-06 -0.0065463152 0 13020900 -0.0065463229 -0.0065463229 7.9810338e-07 1.1794395e-06 7.2416743e-06 -6.0268036e-06 -0.0065463229 0 13021000 -0.0065463304 -0.0065463304 7.8006729e-07 1.1515287e-06 7.0688493e-06 -5.8801761e-06 -0.0065463304 0 13021100 -0.0065463377 -0.0065463377 7.6234819e-07 1.1244665e-06 6.901759e-06 -5.7391809e-06 -0.0065463377 0 13021200 -0.0065463449 -0.0065463449 7.4495509e-07 1.0982261e-06 6.7401821e-06 -5.6035429e-06 -0.0065463449 0 13021300 -0.0065463519 -0.0065463519 7.2789516e-07 1.0727814e-06 6.5839071e-06 -5.473003e-06 -0.0065463519 0 13021400 -0.0065463587 -0.0065463587 7.1117388e-07 1.0481073e-06 6.4327311e-06 -5.3473167e-06 -0.0065463587 0 13021500 -0.0065463654 -0.0065463654 6.9479519e-07 1.024179e-06 6.2864601e-06 -5.2262535e-06 -0.0065463654 0 13021600 -0.006546372 -0.006546372 6.7876171e-07 1.0009727e-06 6.144908e-06 -5.1095956e-06 -0.006546372 0 13021700 -0.0065463785 -0.0065463785 6.6307481e-07 9.7846518e-07 6.0078969e-06 -4.9971376e-06 -0.0065463785 0 13021800 -0.0065463848 -0.0065463848 6.4773482e-07 9.5663389e-07 5.8752558e-06 -4.8886853e-06 -0.0065463848 0 13021900 -0.006546391 -0.006546391 6.3274111e-07 9.3545696e-07 5.7468214e-06 -4.7840551e-06 -0.006546391 0 13022000 -0.0065463971 -0.0065463971 6.180922e-07 9.1491317e-07 5.6224368e-06 -4.6830734e-06 -0.0065463971 0 13022100 -0.0065464031 -0.0065464031 6.0378584e-07 8.9498195e-07 5.5019516e-06 -4.585576e-06 -0.0065464031 0 13022200 -0.006546409 -0.006546409 5.898192e-07 8.756434e-07 5.3852218e-06 -4.4914076e-06 -0.006546409 0 13022300 -0.0065464148 -0.0065464148 5.761888e-07 8.5687818e-07 5.272109e-06 -4.4004208e-06 -0.0065464148 0 13022400 -0.0065464204 -0.0065464204 5.6289069e-07 8.3866758e-07 5.1624809e-06 -4.3124764e-06 -0.0065464204 0 13022500 -0.006546426 -0.006546426 5.4992049e-07 8.209935e-07 5.05621e-06 -4.2274421e-06 -0.006546426 0 13022600 -0.0065464315 -0.0065464315 5.3727344e-07 8.0383841e-07 4.9531745e-06 -4.1451926e-06 -0.0065464315 0 13022700 -0.0065464369 -0.0065464369 5.2494449e-07 7.8718535e-07 4.8532572e-06 -4.065609e-06 -0.0065464369 0 13022800 -0.0065464423 -0.0065464423 5.1292829e-07 7.7101788e-07 4.7563457e-06 -3.9885787e-06 -0.0065464423 0 13022900 -0.0065464475 -0.0065464475 5.0121929e-07 7.5532013e-07 4.6623321e-06 -3.9139944e-06 -0.0065464475 0 13023000 -0.0065464526 -0.0065464526 4.8981175e-07 7.4007674e-07 4.5711129e-06 -3.8417544e-06 -0.0065464526 0 13023100 -0.0065464577 -0.0065464577 4.7869978e-07 7.2527286e-07 4.4825886e-06 -3.7717621e-06 -0.0065464577 0 13023200 -0.0065464627 -0.0065464627 4.6787738e-07 7.1089411e-07 4.3966637e-06 -3.7039257e-06 -0.0065464627 0 13023300 -0.0065464677 -0.0065464677 4.5733848e-07 6.9692663e-07 4.3132464e-06 -3.6381576e-06 -0.0065464677 0 13023400 -0.0065464725 -0.0065464725 4.4707692e-07 6.8335697e-07 4.2322486e-06 -3.5743748e-06 -0.0065464725 0 13023500 -0.0065464773 -0.0065464773 4.3708655e-07 6.7017218e-07 4.1535856e-06 -3.5124982e-06 -0.0065464773 0 13023600 -0.006546482 -0.006546482 4.2736116e-07 6.5735971e-07 4.0771761e-06 -3.4524524e-06 -0.006546482 0 13023700 -0.0065464867 -0.0065464867 4.1789456e-07 6.4490746e-07 4.0029419e-06 -3.3941657e-06 -0.0065464867 0 13023800 -0.0065464913 -0.0065464913 4.0868062e-07 6.3280372e-07 3.9308078e-06 -3.3375696e-06 -0.0065464913 0 13023900 -0.0065464958 -0.0065464958 3.9971317e-07 6.2103718e-07 3.8607015e-06 -3.2825991e-06 -0.0065464958 0 13024000 -0.0065465003 -0.0065465003 3.9098615e-07 6.0959693e-07 3.7925536e-06 -3.229192e-06 -0.0065465003 0 13024100 -0.0065465047 -0.0065465047 3.8249354e-07 5.9847241e-07 3.7262972e-06 -3.177289e-06 -0.0065465047 0 13024200 -0.0065465091 -0.0065465091 3.7422936e-07 5.8765342e-07 3.6618681e-06 -3.1268335e-06 -0.0065465091 0 13024300 -0.0065465134 -0.0065465134 3.6618775e-07 5.7713012e-07 3.5992046e-06 -3.0777715e-06 -0.0065465134 0 13024400 -0.0065465177 -0.0065465177 3.5836292e-07 5.6689301e-07 3.5382471e-06 -3.0300514e-06 -0.0065465177 0 13024500 -0.0065465219 -0.0065465219 3.5074915e-07 5.5693289e-07 3.4789385e-06 -2.9836239e-06 -0.0065465219 0 13024600 -0.006546526 -0.006546526 3.4334084e-07 5.4724092e-07 3.4212236e-06 -2.938442e-06 -0.006546526 0 13024700 -0.0065465301 -0.0065465301 3.3613248e-07 5.3780849e-07 3.3650497e-06 -2.8944607e-06 -0.0065465301 0 13024800 -0.0065465342 -0.0065465342 3.2911867e-07 5.2862737e-07 3.3103655e-06 -2.8516369e-06 -0.0065465342 0 13024900 -0.0065465382 -0.0065465382 3.222941e-07 5.1968955e-07 3.2571222e-06 -2.8099294e-06 -0.0065465382 0 13025000 -0.0065465422 -0.0065465422 3.1565358e-07 5.1098731e-07 3.2052723e-06 -2.7692988e-06 -0.0065465422 0 13025100 -0.0065465461 -0.0065465461 3.0919204e-07 5.0251321e-07 3.1547704e-06 -2.7297075e-06 -0.0065465461 0 13025200 -0.00654655 -0.00654655 3.0290451e-07 4.9426005e-07 3.1055727e-06 -2.6911192e-06 -0.00654655 0 13025300 -0.0065465538 -0.0065465538 2.9678613e-07 4.8622086e-07 3.057637e-06 -2.6534994e-06 -0.0065465538 0 13025400 -0.0065465576 -0.0065465576 2.9083216e-07 4.7838896e-07 3.0109225e-06 -2.616815e-06 -0.0065465576 0 13025500 -0.0065465614 -0.0065465614 2.8503796e-07 4.7075783e-07 2.9653902e-06 -2.5810341e-06 -0.0065465614 0 13025600 -0.0065465651 -0.0065465651 2.7939903e-07 4.6332124e-07 2.9210023e-06 -2.5461264e-06 -0.0065465651 0 13025700 -0.0065465687 -0.0065465687 2.7391095e-07 4.5607313e-07 2.8777223e-06 -2.5120626e-06 -0.0065465687 0 13025800 -0.0065465724 -0.0065465724 2.6856943e-07 4.4900765e-07 2.8355153e-06 -2.4788147e-06 -0.0065465724 0 13025900 -0.006546576 -0.006546576 2.633703e-07 4.4211917e-07 2.7943475e-06 -2.4463558e-06 -0.006546576 0 13026000 -0.0065465795 -0.0065465795 2.5830945e-07 4.3540222e-07 2.7541862e-06 -2.4146601e-06 -0.0065465795 0 13026100 -0.006546583 -0.006546583 2.5338296e-07 4.2885156e-07 2.7150001e-06 -2.3837028e-06 -0.006546583 0 13026200 -0.0065465865 -0.0065465865 2.4858694e-07 4.2246208e-07 2.6767589e-06 -2.3534602e-06 -0.0065465865 0 13026300 -0.00654659 -0.00654659 2.4391763e-07 4.1622888e-07 2.6394333e-06 -2.3239093e-06 -0.00654659 0 13026400 -0.0065465934 -0.0065465934 2.3937139e-07 4.1014721e-07 2.6029952e-06 -2.2950283e-06 -0.0065465934 0 13026500 -0.0065465968 -0.0065465968 2.3494466e-07 4.0421246e-07 2.5674174e-06 -2.2667959e-06 -0.0065465968 0 13026600 -0.0065466001 -0.0065466001 2.3063398e-07 3.9842022e-07 2.5326737e-06 -2.239192e-06 -0.0065466001 0 13026700 -0.0065466035 -0.0065466035 2.2643601e-07 3.9276621e-07 2.4987387e-06 -2.2121969e-06 -0.0065466035 0 13026800 -0.0065466067 -0.0065466067 2.2234747e-07 3.8724627e-07 2.4655881e-06 -2.1857919e-06 -0.0065466067 0 13026900 -0.00654661 -0.00654661 2.1836521e-07 3.8185641e-07 2.4331982e-06 -2.159959e-06 -0.00654661 0 13026958 -0.0065466119 -0.0065466119 2.1610297e-07 3.7878837e-07 2.4147517e-06 -2.1452311e-06 -0.0065466119 0 Loop time of 43.6131 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654566390658 -0.0065466118483 -0.00654661188054 Force two-norm initial, final = 7.67198e-05 5.67792e-06 Force max component initial, final = 7.42358e-05 1.34868e-06 Final line search alpha, max atom move = 1 1.34868e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.543 | 39.543 | 39.543 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82017 | 0.82017 | 0.82017 | 0.0 | 1.88 Output | 0.023851 | 0.023851 | 0.023851 | 0.0 | 0.05 Modify | 0.051472 | 0.051472 | 0.051472 | 0.0 | 0.12 Other | | 3.175 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13026958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13026958 -0.0065408016 -0.0065408016 0.0080344852 -0.0019347621 -0.00059873079 0.026636948 -0.0065408016 0 13027000 -0.006540844 -0.006540844 2.333557e-05 -0.0003996937 -0.00022894216 0.00069864257 -0.006540844 0 13027100 -0.006540874 -0.006540874 1.7012309e-06 6.049037e-06 2.0463348e-05 -2.1408692e-05 -0.006540874 0 13027200 -0.0065409025 -0.0065409025 1.7152043e-06 6.2444563e-06 1.968556e-05 -2.0784403e-05 -0.0065409025 0 13027300 -0.0065409296 -0.0065409296 1.7247347e-06 6.0557828e-06 1.9041006e-05 -1.9922585e-05 -0.0065409296 0 13027400 -0.0065409553 -0.0065409553 1.7289709e-06 5.8729394e-06 1.8423299e-05 -1.9109326e-05 -0.0065409553 0 13027500 -0.0065409797 -0.0065409797 1.7285088e-06 5.6964442e-06 1.7830608e-05 -1.8341525e-05 -0.0065409797 0 13027600 -0.006541003 -0.006541003 1.7238887e-06 5.5260819e-06 1.726177e-05 -1.7616186e-05 -0.006541003 0 13027700 -0.0065410252 -0.0065410252 1.7155999e-06 5.3616411e-06 1.671569e-05 -1.6930531e-05 -0.0065410252 0 13027800 -0.0065410464 -0.0065410464 1.7040849e-06 5.2029164e-06 1.6191325e-05 -1.6281987e-05 -0.0065410464 0 13027900 -0.0065410667 -0.0065410667 1.689744e-06 5.0497084e-06 1.568769e-05 -1.5668166e-05 -0.0065410667 0 13028000 -0.006541086 -0.006541086 1.6729389e-06 4.9018233e-06 1.5203848e-05 -1.5086854e-05 -0.006541086 0 13028100 -0.0065411046 -0.0065411046 1.6539965e-06 4.7590735e-06 1.4738911e-05 -1.4535995e-05 -0.0065411046 0 13028200 -0.0065411223 -0.0065411223 1.6332114e-06 4.621277e-06 1.4292036e-05 -1.4013679e-05 -0.0065411223 0 13028300 -0.0065411394 -0.0065411394 1.6108496e-06 4.4882576e-06 1.3862422e-05 -1.3518131e-05 -0.0065411394 0 13028400 -0.0065411557 -0.0065411557 1.5871506e-06 4.3598447e-06 1.3449309e-05 -1.3047702e-05 -0.0065411557 0 13028500 -0.0065411715 -0.0065411715 1.5623301e-06 4.2358732e-06 1.3051972e-05 -1.2600855e-05 -0.0065411715 0 13028600 -0.0065411866 -0.0065411866 1.5365819e-06 4.1161835e-06 1.2669725e-05 -1.2176163e-05 -0.0065411866 0 13028700 -0.0065412012 -0.0065412012 1.51008e-06 4.0006213e-06 1.2301914e-05 -1.1772295e-05 -0.0065412012 0 13028800 -0.0065412152 -0.0065412152 1.4829806e-06 3.8890374e-06 1.1947915e-05 -1.1388011e-05 -0.0065412152 0 13028900 -0.0065412288 -0.0065412288 1.4554235e-06 3.7812879e-06 1.1607137e-05 -1.1022154e-05 -0.0065412288 0 13029000 -0.0065412419 -0.0065412419 1.4275336e-06 3.6772336e-06 1.1279015e-05 -1.0673648e-05 -0.0065412419 0 13029100 -0.0065412546 -0.0065412546 1.3994224e-06 3.5767404e-06 1.0963013e-05 -1.0341486e-05 -0.0065412546 0 13029200 -0.0065412668 -0.0065412668 1.3711894e-06 3.4796787e-06 1.0658618e-05 -1.0024729e-05 -0.0065412668 0 13029300 -0.0065412787 -0.0065412787 1.3429227e-06 3.3859236e-06 1.0365343e-05 -9.722499e-06 -0.0065412787 0 13029400 -0.0065412902 -0.0065412902 1.3147004e-06 3.2953545e-06 1.0082724e-05 -9.4339767e-06 -0.0065412902 0 13029500 -0.0065413013 -0.0065413013 1.2865919e-06 3.2078551e-06 9.8103155e-06 -9.158395e-06 -0.0065413013 0 13029600 -0.0065413122 -0.0065413122 1.2586578e-06 3.1233136e-06 9.5476964e-06 -8.8950366e-06 -0.0065413122 0 13029700 -0.0065413227 -0.0065413227 1.2309516e-06 3.0416218e-06 9.2944628e-06 -8.6432299e-06 -0.0065413227 0 13029800 -0.0065413329 -0.0065413329 1.2035199e-06 2.9626758e-06 9.0502298e-06 -8.4023458e-06 -0.0065413329 0 13029900 -0.0065413429 -0.0065413429 1.1764034e-06 2.8863753e-06 8.8146301e-06 -8.1717952e-06 -0.0065413429 0 13030000 -0.0065413525 -0.0065413525 1.149637e-06 2.8126236e-06 8.5873128e-06 -7.9510256e-06 -0.0065413525 0 13030100 -0.006541362 -0.006541362 1.1232507e-06 2.7413279e-06 8.367943e-06 -7.7395187e-06 -0.006541362 0 13030200 -0.0065413712 -0.0065413712 1.0972703e-06 2.6723984e-06 8.1562006e-06 -7.5367882e-06 -0.0065413712 0 13030300 -0.0065413802 -0.0065413802 1.0717171e-06 2.6057488e-06 7.9517801e-06 -7.3423776e-06 -0.0065413802 0 13030400 -0.0065413889 -0.0065413889 1.0466091e-06 2.5412963e-06 7.7543891e-06 -7.155858e-06 -0.0065413889 0 13030500 -0.0065413975 -0.0065413975 1.021961e-06 2.4789606e-06 7.5637486e-06 -6.9768262e-06 -0.0065413975 0 13030600 -0.0065414059 -0.0065414059 9.9778442e-07 2.418665e-06 7.3795915e-06 -6.8049033e-06 -0.0065414059 0 13030700 -0.006541414 -0.006541414 9.7408841e-07 2.3603351e-06 7.2016626e-06 -6.6397325e-06 -0.006541414 0 13030800 -0.006541422 -0.006541422 9.5087971e-07 2.3038998e-06 7.0297177e-06 -6.4809785e-06 -0.006541422 0 13030900 -0.0065414299 -0.0065414299 9.2816292e-07 2.2492904e-06 6.8635233e-06 -6.3283249e-06 -0.0065414299 0 13031000 -0.0065414376 -0.0065414376 9.0594077e-07 2.1964407e-06 6.7028558e-06 -6.1814742e-06 -0.0065414376 0 13031100 -0.0065414451 -0.0065414451 8.8421436e-07 2.1452872e-06 6.5475014e-06 -6.0401455e-06 -0.0065414451 0 13031200 -0.0065414525 -0.0065414525 8.6298328e-07 2.0957687e-06 6.3972553e-06 -5.9040742e-06 -0.0065414525 0 13031300 -0.0065414597 -0.0065414597 8.4224582e-07 2.0478263e-06 6.2519217e-06 -5.7730106e-06 -0.0065414597 0 13031400 -0.0065414668 -0.0065414668 8.2199912e-07 2.0014033e-06 6.1113129e-06 -5.6467188e-06 -0.0065414668 0 13031500 -0.0065414738 -0.0065414738 8.0223931e-07 1.9564452e-06 5.975249e-06 -5.5249763e-06 -0.0065414738 0 13031600 -0.0065414806 -0.0065414806 7.8296163e-07 1.9128995e-06 5.8435579e-06 -5.4075726e-06 -0.0065414806 0 13031700 -0.0065414873 -0.0065414873 7.6416058e-07 1.8707158e-06 5.7160748e-06 -5.2943089e-06 -0.0065414873 0 13031800 -0.006541494 -0.006541494 7.4582994e-07 1.8298454e-06 5.5926416e-06 -5.1849972e-06 -0.006541494 0 13031900 -0.0065415005 -0.0065415005 7.2796296e-07 1.7902416e-06 5.4731068e-06 -5.0794595e-06 -0.0065415005 0 13032000 -0.0065415069 -0.0065415069 7.1055239e-07 1.7518594e-06 5.3573251e-06 -4.9775274e-06 -0.0065415069 0 13032100 -0.0065415131 -0.0065415131 6.9359057e-07 1.7146556e-06 5.2451575e-06 -4.8790414e-06 -0.0065415131 0 13032200 -0.0065415193 -0.0065415193 6.770695e-07 1.6785884e-06 5.1364704e-06 -4.7838503e-06 -0.0065415193 0 13032300 -0.0065415254 -0.0065415254 6.609809e-07 1.6436178e-06 5.0311359e-06 -4.6918109e-06 -0.0065415254 0 13032400 -0.0065415314 -0.0065415314 6.4531626e-07 1.6097051e-06 4.9290311e-06 -4.6027875e-06 -0.0065415314 0 13032500 -0.0065415374 -0.0065415374 6.3006688e-07 1.5768134e-06 4.8300383e-06 -4.5166511e-06 -0.0065415374 0 13032600 -0.0065415432 -0.0065415432 6.1522395e-07 1.5449069e-06 4.7340445e-06 -4.4332795e-06 -0.0065415432 0 13032700 -0.0065415489 -0.0065415489 6.0077858e-07 1.5139511e-06 4.6409412e-06 -4.3525565e-06 -0.0065415489 0 13032800 -0.0065415546 -0.0065415546 5.8672179e-07 1.483913e-06 4.5506243e-06 -4.2743719e-06 -0.0065415546 0 13032900 -0.0065415602 -0.0065415602 5.730446e-07 1.4547607e-06 4.4629939e-06 -4.1986209e-06 -0.0065415602 0 13033000 -0.0065415657 -0.0065415657 5.5973801e-07 1.4264636e-06 4.3779542e-06 -4.1252038e-06 -0.0065415657 0 13033100 -0.0065415712 -0.0065415712 5.4679308e-07 1.3989922e-06 4.2954129e-06 -4.0540259e-06 -0.0065415712 0 13033200 -0.0065415765 -0.0065415765 5.342009e-07 1.3723181e-06 4.2152816e-06 -3.984997e-06 -0.0065415765 0 13033300 -0.0065415818 -0.0065415818 5.2195263e-07 1.3464138e-06 4.1374753e-06 -3.9180313e-06 -0.0065415818 0 13033400 -0.0065415871 -0.0065415871 5.1003953e-07 1.3212532e-06 4.0619125e-06 -3.8530472e-06 -0.0065415871 0 13033500 -0.0065415922 -0.0065415922 4.9845292e-07 1.2968108e-06 3.9885147e-06 -3.7899667e-06 -0.0065415922 0 13033600 -0.0065415973 -0.0065415973 4.871843e-07 1.2730622e-06 3.9172066e-06 -3.7287159e-06 -0.0065415973 0 13033700 -0.0065416024 -0.0065416024 4.7622522e-07 1.249984e-06 3.8479156e-06 -3.6692239e-06 -0.0065416024 0 13033800 -0.0065416074 -0.0065416074 4.6556743e-07 1.2275534e-06 3.7805723e-06 -3.6114234e-06 -0.0065416074 0 13033900 -0.0065416123 -0.0065416123 4.5520277e-07 1.2057488e-06 3.7151096e-06 -3.5552501e-06 -0.0065416123 0 13034000 -0.0065416172 -0.0065416172 4.4512327e-07 1.184549e-06 3.6514633e-06 -3.5006425e-06 -0.0065416172 0 13034100 -0.006541622 -0.006541622 4.3532106e-07 1.163934e-06 3.5895714e-06 -3.4475422e-06 -0.006541622 0 13034200 -0.0065416267 -0.0065416267 4.2578849e-07 1.1438842e-06 3.5293745e-06 -3.3958932e-06 -0.0065416267 0 13034300 -0.0065416314 -0.0065416314 4.1651802e-07 1.1243808e-06 3.4708153e-06 -3.3456421e-06 -0.0065416314 0 13034400 -0.0065416361 -0.0065416361 4.0750231e-07 1.1054058e-06 3.4138388e-06 -3.2967377e-06 -0.0065416361 0 13034500 -0.0065416407 -0.0065416407 3.9873416e-07 1.0869418e-06 3.358392e-06 -3.2491313e-06 -0.0065416407 0 13034600 -0.0065416452 -0.0065416452 3.9020654e-07 1.068972e-06 3.3044238e-06 -3.2027762e-06 -0.0065416452 0 13034700 -0.0065416498 -0.0065416498 3.819126e-07 1.0514802e-06 3.2518853e-06 -3.1576277e-06 -0.0065416498 0 13034800 -0.0065416542 -0.0065416542 3.7384564e-07 1.0344508e-06 3.2007292e-06 -3.1136431e-06 -0.0065416542 0 13034900 -0.0065416586 -0.0065416586 3.6599913e-07 1.0178688e-06 3.1509101e-06 -3.0707815e-06 -0.0065416586 0 13035000 -0.006541663 -0.006541663 3.5836672e-07 1.0017198e-06 3.1023841e-06 -3.0290038e-06 -0.006541663 0 13035100 -0.0065416673 -0.0065416673 3.5094221e-07 9.8598983e-07 3.0551092e-06 -2.9882724e-06 -0.0065416673 0 13035200 -0.0065416716 -0.0065416716 3.4371955e-07 9.7066535e-07 3.0090447e-06 -2.9485514e-06 -0.0065416716 0 13035300 -0.0065416758 -0.0065416758 3.3669289e-07 9.5573344e-07 2.9641515e-06 -2.9098063e-06 -0.0065416758 0 13035400 -0.00654168 -0.00654168 3.298565e-07 9.411816e-07 2.9203921e-06 -2.8720042e-06 -0.00654168 0 13035500 -0.0065416842 -0.0065416842 3.2320481e-07 9.2699775e-07 2.8777301e-06 -2.8351134e-06 -0.0065416842 0 13035600 -0.0065416883 -0.0065416883 3.1673243e-07 9.1317029e-07 2.8361305e-06 -2.7991035e-06 -0.0065416883 0 13035700 -0.0065416924 -0.0065416924 3.1043408e-07 8.9968797e-07 2.7955596e-06 -2.7639453e-06 -0.0065416924 0 13035800 -0.0065416964 -0.0065416964 3.0430469e-07 8.8654e-07 2.7559851e-06 -2.729611e-06 -0.0065416964 0 13035900 -0.0065417004 -0.0065417004 2.9833926e-07 8.7371593e-07 2.7173755e-06 -2.6960736e-06 -0.0065417004 0 13036000 -0.0065417044 -0.0065417044 2.9253298e-07 8.6120567e-07 2.6797007e-06 -2.6633075e-06 -0.0065417044 0 13036100 -0.0065417084 -0.0065417084 2.8688118e-07 8.4899953e-07 2.6429317e-06 -2.6312877e-06 -0.0065417084 0 13036200 -0.0065417122 -0.0065417122 2.8137929e-07 8.3708813e-07 2.6070403e-06 -2.5999905e-06 -0.0065417122 0 13036300 -0.0065417161 -0.0065417161 2.7602293e-07 8.2546243e-07 2.5719995e-06 -2.5693931e-06 -0.0065417161 0 13036400 -0.0065417199 -0.0065417199 2.7080778e-07 8.1411367e-07 2.5377832e-06 -2.5394735e-06 -0.0065417199 0 13036500 -0.0065417237 -0.0065417237 2.6572971e-07 8.0303345e-07 2.5043662e-06 -2.5102105e-06 -0.0065417237 0 13036600 -0.0065417275 -0.0065417275 2.6078466e-07 7.922136e-07 2.4717242e-06 -2.4815838e-06 -0.0065417275 0 13036700 -0.0065417312 -0.0065417312 2.5596875e-07 7.8164629e-07 2.4398339e-06 -2.4535739e-06 -0.0065417312 0 13036800 -0.0065417349 -0.0065417349 2.5127816e-07 7.7132394e-07 2.4086724e-06 -2.4261619e-06 -0.0065417349 0 13036900 -0.0065417386 -0.0065417386 2.4670921e-07 7.612392e-07 2.3782182e-06 -2.3993297e-06 -0.0065417386 0 13036958 -0.0065417407 -0.0065417407 2.4411356e-07 7.5549613e-07 2.3608703e-06 -2.3840258e-06 -0.0065417407 0 Loop time of 43.8401 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654080158917 -0.00654174067503 -0.00654174071139 Force two-norm initial, final = 7.29168e-05 6.02915e-06 Force max component initial, final = 7.04482e-05 1.37839e-06 Final line search alpha, max atom move = 1 1.37839e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.726 | 39.726 | 39.726 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0125 | 1.0125 | 1.0125 | 0.0 | 2.31 Output | 0.023884 | 0.023884 | 0.023884 | 0.0 | 0.05 Modify | 0.092422 | 0.092422 | 0.092422 | 0.0 | 0.21 Other | | 2.985 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13036958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13036958 -0.006542155 -0.006542155 -0.00058024687 -0.00010995551 0.00030705971 -0.0019378448 -0.006542155 0 13037000 -0.0065421565 -0.0065421565 -1.5596114e-06 8.6416185e-06 4.1114022e-05 -5.4434475e-05 -0.0065421565 0 13037100 -0.0065421598 -0.0065421598 -4.3937382e-08 2.9550183e-07 1.1598856e-06 -1.5871996e-06 -0.0065421598 0 13037200 -0.006542163 -0.006542163 -3.900432e-08 3.2861918e-07 1.1181743e-06 -1.5638064e-06 -0.006542163 0 13037300 -0.0065421663 -0.0065421663 -3.4325749e-08 3.31936e-07 1.1255607e-06 -1.560474e-06 -0.0065421663 0 13037400 -0.0065421694 -0.0065421694 -2.9855717e-08 3.3492372e-07 1.1324493e-06 -1.5569401e-06 -0.0065421694 0 13037500 -0.0065421726 -0.0065421726 -2.5585223e-08 3.3769475e-07 1.1387588e-06 -1.5532092e-06 -0.0065421726 0 13037600 -0.0065421758 -0.0065421758 -2.1505625e-08 3.4025904e-07 1.144515e-06 -1.5492909e-06 -0.0065421758 0 13037700 -0.0065421789 -0.0065421789 -1.7608688e-08 3.4262579e-07 1.1497424e-06 -1.5451943e-06 -0.0065421789 0 13037800 -0.006542182 -0.006542182 -1.3886547e-08 3.4480388e-07 1.154465e-06 -1.5409285e-06 -0.006542182 0 13037900 -0.006542185 -0.006542185 -1.0331707e-08 3.4680175e-07 1.1587055e-06 -1.5365024e-06 -0.006542185 0 13038000 -0.0065421881 -0.0065421881 -6.9369792e-09 3.4862752e-07 1.1624857e-06 -1.5319241e-06 -0.0065421881 0 13038100 -0.0065421911 -0.0065421911 -3.6955177e-09 3.5028898e-07 1.1658265e-06 -1.527202e-06 -0.0065421911 0 13038200 -0.0065421941 -0.0065421941 -6.0079489e-10 3.5179354e-07 1.168748e-06 -1.5223439e-06 -0.0065421941 0 13038300 -0.0065421971 -0.0065421971 2.3534471e-09 3.5314835e-07 1.1712693e-06 -1.5173574e-06 -0.0065421971 0 13038400 -0.0065422001 -0.0065422001 5.173181e-09 3.5436022e-07 1.1734091e-06 -1.5122497e-06 -0.0065422001 0 13038500 -0.006542203 -0.006542203 7.8641246e-09 3.5543568e-07 1.1751848e-06 -1.5070281e-06 -0.006542203 0 13038600 -0.0065422059 -0.0065422059 1.0431718e-08 3.5638099e-07 1.1766134e-06 -1.5016992e-06 -0.0065422059 0 13038700 -0.0065422088 -0.0065422088 1.2881198e-08 3.5720216e-07 1.1777111e-06 -1.4962697e-06 -0.0065422088 0 13038800 -0.0065422117 -0.0065422117 1.5217555e-08 3.5790492e-07 1.1784935e-06 -1.4907458e-06 -0.0065422117 0 13038900 -0.0065422146 -0.0065422146 1.7445551e-08 3.5849479e-07 1.1789755e-06 -1.4851337e-06 -0.0065422146 0 13039000 -0.0065422174 -0.0065422174 1.9569772e-08 3.5897702e-07 1.1791714e-06 -1.4794391e-06 -0.0065422174 0 13039100 -0.0065422203 -0.0065422203 2.1594573e-08 3.5935666e-07 1.1790947e-06 -1.4736677e-06 -0.0065422203 0 13039200 -0.0065422231 -0.0065422231 2.3524138e-08 3.5963854e-07 1.1787587e-06 -1.4678249e-06 -0.0065422231 0 13039300 -0.0065422259 -0.0065422259 2.5362489e-08 3.598273e-07 1.178176e-06 -1.4619158e-06 -0.0065422259 0 13039400 -0.0065422286 -0.0065422286 2.7113432e-08 3.5992737e-07 1.1773584e-06 -1.4559455e-06 -0.0065422286 0 13039500 -0.0065422314 -0.0065422314 2.8780639e-08 3.5994298e-07 1.1763176e-06 -1.4499187e-06 -0.0065422314 0 13039600 -0.0065422341 -0.0065422341 3.0367634e-08 3.5987822e-07 1.1750647e-06 -1.44384e-06 -0.0065422341 0 13039700 -0.0065422368 -0.0065422368 3.1877772e-08 3.5973698e-07 1.1736102e-06 -1.4377138e-06 -0.0065422368 0 13039800 -0.0065422395 -0.0065422395 3.3314274e-08 3.5952299e-07 1.1719641e-06 -1.4315443e-06 -0.0065422395 0 13039900 -0.0065422422 -0.0065422422 3.4680229e-08 3.5923982e-07 1.1701364e-06 -1.4253355e-06 -0.0065422422 0 13040000 -0.0065422449 -0.0065422449 3.5978575e-08 3.5889089e-07 1.1681362e-06 -1.4190914e-06 -0.0065422449 0 13040100 -0.0065422475 -0.0065422475 3.721217e-08 3.5847948e-07 1.1659725e-06 -1.4128155e-06 -0.0065422475 0 13040200 -0.0065422502 -0.0065422502 3.83837e-08 3.5800874e-07 1.1636538e-06 -1.4065114e-06 -0.0065422502 0 13040300 -0.0065422528 -0.0065422528 3.9495786e-08 3.5748166e-07 1.1611883e-06 -1.4001826e-06 -0.0065422528 0 13040400 -0.0065422554 -0.0065422554 4.0550897e-08 3.5690112e-07 1.1585838e-06 -1.3938322e-06 -0.0065422554 0 13040500 -0.006542258 -0.006542258 4.1551429e-08 3.5626987e-07 1.1558477e-06 -1.3874633e-06 -0.006542258 0 13040600 -0.0065422605 -0.0065422605 4.2499671e-08 3.5559057e-07 1.1529874e-06 -1.381079e-06 -0.0065422605 0 13040700 -0.0065422631 -0.0065422631 4.3397816e-08 3.5486573e-07 1.1500096e-06 -1.3746819e-06 -0.0065422631 0 13040800 -0.0065422656 -0.0065422656 4.4247967e-08 3.5409778e-07 1.146921e-06 -1.3682749e-06 -0.0065422656 0 13040900 -0.0065422681 -0.0065422681 4.5052129e-08 3.5328901e-07 1.1437277e-06 -1.3618604e-06 -0.0065422681 0 13041000 -0.0065422706 -0.0065422706 4.5812252e-08 3.5244167e-07 1.140436e-06 -1.3554409e-06 -0.0065422706 0 13041100 -0.0065422731 -0.0065422731 4.6530164e-08 3.5155786e-07 1.1370514e-06 -1.3490188e-06 -0.0065422731 0 13041200 -0.0065422756 -0.0065422756 4.7207656e-08 3.5063961e-07 1.1335796e-06 -1.3425962e-06 -0.0065422756 0 13041300 -0.0065422781 -0.0065422781 4.7846431e-08 3.4968887e-07 1.1300258e-06 -1.3361753e-06 -0.0065422781 0 13041400 -0.0065422805 -0.0065422805 4.8448122e-08 3.4870751e-07 1.126395e-06 -1.3297582e-06 -0.0065422805 0 13041500 -0.0065422829 -0.0065422829 4.9014286e-08 3.4769729e-07 1.1226922e-06 -1.3233466e-06 -0.0065422829 0 13041600 -0.0065422854 -0.0065422854 4.9546445e-08 3.4665993e-07 1.1189219e-06 -1.3169425e-06 -0.0065422854 0 13041700 -0.0065422878 -0.0065422878 5.0046017e-08 3.4559704e-07 1.1150885e-06 -1.3105475e-06 -0.0065422878 0 13041800 -0.0065422901 -0.0065422901 5.05144e-08 3.4451019e-07 1.1111964e-06 -1.3041634e-06 -0.0065422901 0 13041900 -0.0065422925 -0.0065422925 5.0952918e-08 3.4340089e-07 1.1072494e-06 -1.2977915e-06 -0.0065422925 0 13042000 -0.0065422949 -0.0065422949 5.1362837e-08 3.4227053e-07 1.1032516e-06 -1.2914336e-06 -0.0065422949 0 13042100 -0.0065422972 -0.0065422972 5.174538e-08 3.4112051e-07 1.0992065e-06 -1.2850908e-06 -0.0065422972 0 13042200 -0.0065422996 -0.0065422996 5.2101711e-08 3.3995209e-07 1.0951177e-06 -1.2787647e-06 -0.0065422996 0 13042300 -0.0065423019 -0.0065423019 5.2432974e-08 3.3876657e-07 1.0909887e-06 -1.2724563e-06 -0.0065423019 0 13042400 -0.0065423042 -0.0065423042 5.2740224e-08 3.375651e-07 1.0868225e-06 -1.266167e-06 -0.0065423042 0 13042500 -0.0065423065 -0.0065423065 5.3024503e-08 3.3634884e-07 1.0826224e-06 -1.2598977e-06 -0.0065423065 0 13042600 -0.0065423088 -0.0065423088 5.3286806e-08 3.3511888e-07 1.0783912e-06 -1.2536496e-06 -0.0065423088 0 13042700 -0.006542311 -0.006542311 5.3528082e-08 3.3387626e-07 1.0741317e-06 -1.2474238e-06 -0.006542311 0 13042800 -0.0065423133 -0.0065423133 5.374924e-08 3.3262197e-07 1.0698467e-06 -1.241221e-06 -0.0065423133 0 13042900 -0.0065423155 -0.0065423155 5.3951154e-08 3.3135695e-07 1.0655387e-06 -1.2350422e-06 -0.0065423155 0 13043000 -0.0065423178 -0.0065423178 5.4134678e-08 3.3008213e-07 1.0612101e-06 -1.2288882e-06 -0.0065423178 0 13043100 -0.00654232 -0.00654232 5.4300615e-08 3.2879836e-07 1.0568633e-06 -1.2227599e-06 -0.00654232 0 13043200 -0.0065423222 -0.0065423222 5.4449726e-08 3.2750648e-07 1.0525005e-06 -1.2166578e-06 -0.0065423222 0 13043300 -0.0065423244 -0.0065423244 5.458277e-08 3.2620727e-07 1.0481239e-06 -1.2105828e-06 -0.0065423244 0 13043400 -0.0065423266 -0.0065423266 5.4700451e-08 3.2490149e-07 1.0437353e-06 -1.2045355e-06 -0.0065423266 0 13043500 -0.0065423287 -0.0065423287 5.4803452e-08 3.2358985e-07 1.0393369e-06 -1.1985163e-06 -0.0065423287 0 13043600 -0.0065423309 -0.0065423309 5.4892432e-08 3.2227305e-07 1.0349303e-06 -1.192526e-06 -0.0065423309 0 13043700 -0.0065423331 -0.0065423331 5.4968013e-08 3.2095174e-07 1.0305174e-06 -1.1865651e-06 -0.0065423331 0 13043800 -0.0065423352 -0.0065423352 5.5030819e-08 3.1962655e-07 1.0260998e-06 -1.1806339e-06 -0.0065423352 0 13043900 -0.0065423373 -0.0065423373 5.5081423e-08 3.1829807e-07 1.0216792e-06 -1.174733e-06 -0.0065423373 0 13044000 -0.0065423394 -0.0065423394 5.512036e-08 3.1696685e-07 1.0172569e-06 -1.1688627e-06 -0.0065423394 0 13044100 -0.0065423415 -0.0065423415 5.5148192e-08 3.1563347e-07 1.0128345e-06 -1.1630234e-06 -0.0065423415 0 13044200 -0.0065423436 -0.0065423436 5.5165415e-08 3.1429841e-07 1.0084134e-06 -1.1572155e-06 -0.0065423436 0 13044300 -0.0065423457 -0.0065423457 5.5172527e-08 3.1296217e-07 1.0039948e-06 -1.1514394e-06 -0.0065423457 0 13044400 -0.0065423478 -0.0065423478 5.5169992e-08 3.1162523e-07 9.995799e-07 -1.1456951e-06 -0.0065423478 0 13044500 -0.0065423498 -0.0065423498 5.5158266e-08 3.1028802e-07 9.9516998e-07 -1.1399832e-06 -0.0065423498 0 13044600 -0.0065423519 -0.0065423519 5.513779e-08 3.0895096e-07 9.907661e-07 -1.1343037e-06 -0.0065423519 0 13044700 -0.0065423539 -0.0065423539 5.5108973e-08 3.0761447e-07 9.8636933e-07 -1.1286569e-06 -0.0065423539 0 13044800 -0.0065423559 -0.0065423559 5.5072215e-08 3.0627891e-07 9.8198067e-07 -1.1230429e-06 -0.0065423559 0 13044900 -0.006542358 -0.006542358 5.5027901e-08 3.0494466e-07 9.7760106e-07 -1.117462e-06 -0.006542358 0 13045000 -0.00654236 -0.00654236 5.4976398e-08 3.0361206e-07 9.7323141e-07 -1.1119143e-06 -0.00654236 0 13045100 -0.006542362 -0.006542362 5.4918055e-08 3.0228142e-07 9.6887257e-07 -1.1063998e-06 -0.006542362 0 13045200 -0.0065423639 -0.0065423639 5.4853224e-08 3.0095308e-07 9.6452536e-07 -1.1009188e-06 -0.0065423639 0 13045300 -0.0065423659 -0.0065423659 5.4782213e-08 2.9962732e-07 9.6019052e-07 -1.0954712e-06 -0.0065423659 0 13045400 -0.0065423679 -0.0065423679 5.4705342e-08 2.9830442e-07 9.5586879e-07 -1.0900572e-06 -0.0065423679 0 13045500 -0.0065423698 -0.0065423698 5.4622905e-08 2.9698464e-07 9.5156083e-07 -1.0846768e-06 -0.0065423698 0 13045600 -0.0065423718 -0.0065423718 5.4535197e-08 2.9566824e-07 9.472673e-07 -1.07933e-06 -0.0065423718 0 13045700 -0.0065423737 -0.0065423737 5.4442482e-08 2.9435545e-07 9.429888e-07 -1.0740168e-06 -0.0065423737 0 13045800 -0.0065423756 -0.0065423756 5.4345024e-08 2.9304649e-07 9.3872589e-07 -1.0687373e-06 -0.0065423756 0 13045900 -0.0065423775 -0.0065423775 5.424308e-08 2.9174158e-07 9.3447912e-07 -1.0634915e-06 -0.0065423775 0 13046000 -0.0065423794 -0.0065423794 5.4136887e-08 2.9044091e-07 9.3024898e-07 -1.0582792e-06 -0.0065423794 0 13046100 -0.0065423813 -0.0065423813 5.4026684e-08 2.8914469e-07 9.2603597e-07 -1.0531006e-06 -0.0065423813 0 13046200 -0.0065423832 -0.0065423832 5.3912684e-08 2.8785306e-07 9.2184049e-07 -1.0479555e-06 -0.0065423832 0 13046300 -0.0065423851 -0.0065423851 5.3795115e-08 2.8656623e-07 9.17663e-07 -1.0428439e-06 -0.0065423851 0 13046400 -0.006542387 -0.006542387 5.3674162e-08 2.8528432e-07 9.1350386e-07 -1.0377657e-06 -0.006542387 0 13046500 -0.0065423888 -0.0065423888 5.3550036e-08 2.840075e-07 9.0936345e-07 -1.0327208e-06 -0.0065423888 0 13046600 -0.0065423907 -0.0065423907 5.3422917e-08 2.827359e-07 9.0524208e-07 -1.0277092e-06 -0.0065423907 0 13046700 -0.0065423925 -0.0065423925 5.3292985e-08 2.8146965e-07 9.0114009e-07 -1.0227308e-06 -0.0065423925 0 13046800 -0.0065423944 -0.0065423944 5.3160418e-08 2.8020888e-07 8.9705777e-07 -1.0177854e-06 -0.0065423944 0 13046900 -0.0065423962 -0.0065423962 5.3025369e-08 2.7895369e-07 8.9299537e-07 -1.0128729e-06 -0.0065423962 0 13046958 -0.0065423972 -0.0065423972 5.2945967e-08 2.7822827e-07 8.906484e-07 -1.0100388e-06 -0.0065423972 0 Loop time of 43.8309 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654215500078 -0.00654239721326 -0.00654239723139 Force two-norm initial, final = 7.73827e-06 4.25778e-06 Force max component initial, final = 5.12791e-06 8.85942e-07 Final line search alpha, max atom move = 1 8.85942e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99583 | 0.99583 | 0.99583 | 0.0 | 2.27 Output | 0.019856 | 0.019856 | 0.019856 | 0.0 | 0.05 Modify | 0.068025 | 0.068025 | 0.068025 | 0.0 | 0.16 Other | | 3.061 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13046958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13046958 -0.0065375832 -0.0065375832 0.0067965591 -0.0025635173 -0.00025689319 0.023210088 -0.0065375832 0 13047000 -0.0065376142 -0.0065376142 2.0741343e-05 -0.00039220436 -0.00016247236 0.00061690076 -0.0065376142 0 13047100 -0.0065376334 -0.0065376334 2.2205903e-06 6.9504821e-06 1.5416215e-05 -1.5704926e-05 -0.0065376334 0 13047200 -0.0065376516 -0.0065376516 2.1974066e-06 7.1702569e-06 1.473281e-05 -1.5310847e-05 -0.0065376516 0 13047300 -0.0065376689 -0.0065376689 2.1728829e-06 6.9519309e-06 1.4265965e-05 -1.4699247e-05 -0.0065376689 0 13047400 -0.0065376853 -0.0065376853 2.1460262e-06 6.7406021e-06 1.3817984e-05 -1.4120507e-05 -0.0065376853 0 13047500 -0.006537701 -0.006537701 2.1171645e-06 6.5368923e-06 1.3387265e-05 -1.3572664e-05 -0.006537701 0 13047600 -0.0065377159 -0.0065377159 2.0865949e-06 6.3405096e-06 1.2973058e-05 -1.3053783e-05 -0.0065377159 0 13047700 -0.0065377301 -0.0065377301 2.0545856e-06 6.1511711e-06 1.2574647e-05 -1.2562062e-05 -0.0065377301 0 13047800 -0.0065377437 -0.0065377437 2.0213785e-06 5.9686055e-06 1.2191356e-05 -1.2095826e-05 -0.0065377437 0 13047900 -0.0065377566 -0.0065377566 1.9871913e-06 5.7925523e-06 1.1822536e-05 -1.1653514e-05 -0.0065377566 0 13048000 -0.006537769 -0.006537769 1.9522198e-06 5.6227613e-06 1.1467573e-05 -1.1233675e-05 -0.006537769 0 13048100 -0.0065377809 -0.0065377809 1.9166399e-06 5.4589923e-06 1.1125881e-05 -1.0834953e-05 -0.0065377809 0 13048200 -0.0065377922 -0.0065377922 1.8806095e-06 5.3010149e-06 1.07969e-05 -1.0456087e-05 -0.0065377922 0 13048300 -0.0065378031 -0.0065378031 1.8442697e-06 5.1486076e-06 1.04801e-05 -1.0095899e-05 -0.0065378031 0 13048400 -0.0065378136 -0.0065378136 1.8077467e-06 5.001558e-06 1.0174972e-05 -9.75329e-06 -0.0065378136 0 13048500 -0.0065378237 -0.0065378237 1.7711531e-06 4.8596618e-06 9.8810326e-06 -9.4272352e-06 -0.0065378237 0 13048600 -0.0065378334 -0.0065378334 1.7345888e-06 4.7227232e-06 9.5978194e-06 -9.1167761e-06 -0.0065378334 0 13048700 -0.0065378427 -0.0065378427 1.6981427e-06 4.5905539e-06 9.3248919e-06 -8.8210176e-06 -0.0065378427 0 13048800 -0.0065378517 -0.0065378517 1.6618933e-06 4.4629731e-06 9.0618296e-06 -8.5391226e-06 -0.0065378517 0 13048900 -0.0065378604 -0.0065378604 1.6259099e-06 4.3398073e-06 8.8082307e-06 -8.2703085e-06 -0.0065378604 0 13049000 -0.0065378688 -0.0065378688 1.590253e-06 4.2208898e-06 8.5637117e-06 -8.0138425e-06 -0.0065378688 0 13049100 -0.0065378769 -0.0065378769 1.5549759e-06 4.1060604e-06 8.3279062e-06 -7.769039e-06 -0.0065378769 0 13049200 -0.0065378848 -0.0065378848 1.5201247e-06 3.9951654e-06 8.1004641e-06 -7.5352555e-06 -0.0065378848 0 13049300 -0.0065378924 -0.0065378924 1.4857392e-06 3.888057e-06 7.8810507e-06 -7.3118901e-06 -0.0065378924 0 13049400 -0.0065378997 -0.0065378997 1.4518536e-06 3.7845934e-06 7.6693462e-06 -7.0983786e-06 -0.0065378997 0 13049500 -0.0065379069 -0.0065379069 1.4184971e-06 3.6846381e-06 7.4650447e-06 -6.8941917e-06 -0.0065379069 0 13049600 -0.0065379138 -0.0065379138 1.3856939e-06 3.5880604e-06 7.2678537e-06 -6.6988325e-06 -0.0065379138 0 13049700 -0.0065379206 -0.0065379206 1.3534643e-06 3.4947344e-06 7.0774935e-06 -6.511835e-06 -0.0065379206 0 13049800 -0.0065379272 -0.0065379272 1.3218248e-06 3.4045393e-06 6.8936962e-06 -6.3327611e-06 -0.0065379272 0 13049900 -0.0065379335 -0.0065379335 1.2907885e-06 3.3173588e-06 6.7162057e-06 -6.1611992e-06 -0.0065379335 0 13050000 -0.0065379398 -0.0065379398 1.2603653e-06 3.2330815e-06 6.5447769e-06 -5.9967626e-06 -0.0065379398 0 13050100 -0.0065379459 -0.0065379459 1.2305626e-06 3.1516002e-06 6.3791749e-06 -5.8390872e-06 -0.0065379459 0 13050200 -0.0065379518 -0.0065379518 1.2013853e-06 3.0728117e-06 6.2191749e-06 -5.6878308e-06 -0.0065379518 0 13050300 -0.0065379576 -0.0065379576 1.172836e-06 2.9966172e-06 6.0645618e-06 -5.542671e-06 -0.0065379576 0 13050400 -0.0065379632 -0.0065379632 1.1449155e-06 2.9229215e-06 5.9151292e-06 -5.4033042e-06 -0.0065379632 0 13050500 -0.0065379687 -0.0065379687 1.1176228e-06 2.8516331e-06 5.7706797e-06 -5.2694444e-06 -0.0065379687 0 13050600 -0.0065379741 -0.0065379741 1.0909554e-06 2.7826641e-06 5.6310239e-06 -5.1408218e-06 -0.0065379741 0 13050700 -0.0065379794 -0.0065379794 1.0649094e-06 2.7159301e-06 5.4959804e-06 -5.0171824e-06 -0.0065379794 0 13050800 -0.0065379846 -0.0065379846 1.0394798e-06 2.6513499e-06 5.3653753e-06 -4.8982859e-06 -0.0065379846 0 13050900 -0.0065379897 -0.0065379897 1.0146604e-06 2.5888454e-06 5.239042e-06 -4.7839061e-06 -0.0065379897 0 13051000 -0.0065379947 -0.0065379947 9.9044433e-07 2.5283415e-06 5.1168205e-06 -4.673829e-06 -0.0065379947 0 13051100 -0.0065379996 -0.0065379996 9.6682371e-07 2.4697661e-06 4.9985576e-06 -4.5678526e-06 -0.0065379996 0 13051200 -0.0065380044 -0.0065380044 9.4379007e-07 2.4130499e-06 4.8841062e-06 -4.4657858e-06 -0.0065380044 0 13051300 -0.0065380091 -0.0065380091 9.2133437e-07 2.358126e-06 4.7733253e-06 -4.3674482e-06 -0.0065380091 0 13051400 -0.0065380137 -0.0065380137 8.9944706e-07 2.3049304e-06 4.6660795e-06 -4.2726687e-06 -0.0065380137 0 13051500 -0.0065380182 -0.0065380182 8.7811817e-07 2.2534014e-06 4.5622389e-06 -4.1812858e-06 -0.0065380182 0 13051600 -0.0065380227 -0.0065380227 8.5733741e-07 2.2034796e-06 4.461679e-06 -4.0931464e-06 -0.0065380227 0 13051700 -0.0065380271 -0.0065380271 8.370942e-07 2.155108e-06 4.3642801e-06 -4.0081056e-06 -0.0065380271 0 13051800 -0.0065380315 -0.0065380315 8.1737777e-07 2.1082317e-06 4.2699273e-06 -3.9260257e-06 -0.0065380315 0 13051900 -0.0065380357 -0.0065380357 7.9817718e-07 2.0627979e-06 4.1785104e-06 -3.8467768e-06 -0.0065380357 0 13052000 -0.0065380399 -0.0065380399 7.7948135e-07 2.0187558e-06 4.0899235e-06 -3.7702352e-06 -0.0065380399 0 13052100 -0.0065380441 -0.0065380441 7.6127917e-07 1.9760565e-06 4.0040648e-06 -3.6962837e-06 -0.0065380441 0 13052200 -0.0065380481 -0.0065380481 7.4355948e-07 1.9346529e-06 3.9208366e-06 -3.6248111e-06 -0.0065380481 0 13052300 -0.0065380522 -0.0065380522 7.263111e-07 1.8945e-06 3.8401452e-06 -3.5557118e-06 -0.0065380522 0 13052400 -0.0065380561 -0.0065380561 7.0952291e-07 1.855554e-06 3.7619003e-06 -3.4888855e-06 -0.0065380561 0 13052500 -0.0065380601 -0.0065380601 6.9318383e-07 1.8177732e-06 3.6860152e-06 -3.4242369e-06 -0.0065380601 0 13052600 -0.0065380639 -0.0065380639 6.7728288e-07 1.7811171e-06 3.6124068e-06 -3.3616753e-06 -0.0065380639 0 13052700 -0.0065380677 -0.0065380677 6.6180914e-07 1.745547e-06 3.5409949e-06 -3.3011145e-06 -0.0065380677 0 13052800 -0.0065380715 -0.0065380715 6.4675185e-07 1.7110255e-06 3.4717026e-06 -3.2424726e-06 -0.0065380715 0 13052900 -0.0065380752 -0.0065380752 6.3210037e-07 1.6775166e-06 3.4044559e-06 -3.1856715e-06 -0.0065380752 0 13053000 -0.0065380789 -0.0065380789 6.1784418e-07 1.6449858e-06 3.3391837e-06 -3.130637e-06 -0.0065380789 0 13053100 -0.0065380825 -0.0065380825 6.0397297e-07 1.6133996e-06 3.2758176e-06 -3.0772982e-06 -0.0065380825 0 13053200 -0.0065380861 -0.0065380861 5.9047656e-07 1.5827259e-06 3.2142917e-06 -3.0255879e-06 -0.0065380861 0 13053300 -0.0065380897 -0.0065380897 5.7734497e-07 1.5529338e-06 3.1545428e-06 -2.9754417e-06 -0.0065380897 0 13053400 -0.0065380932 -0.0065380932 5.6456837e-07 1.5239936e-06 3.0965099e-06 -2.9267984e-06 -0.0065380932 0 13053500 -0.0065380967 -0.0065380967 5.5213717e-07 1.4958766e-06 3.0401345e-06 -2.8795996e-06 -0.0065380967 0 13053600 -0.0065381001 -0.0065381001 5.4004193e-07 1.4685551e-06 2.9853602e-06 -2.8337895e-06 -0.0065381001 0 13053700 -0.0065381035 -0.0065381035 5.2827343e-07 1.4420026e-06 2.9321327e-06 -2.789315e-06 -0.0065381035 0 13053800 -0.0065381069 -0.0065381069 5.1682263e-07 1.4161933e-06 2.8803998e-06 -2.7461252e-06 -0.0065381069 0 13053900 -0.0065381102 -0.0065381102 5.0568072e-07 1.3911026e-06 2.8301113e-06 -2.7041717e-06 -0.0065381102 0 13054000 -0.0065381135 -0.0065381135 4.9483906e-07 1.3667067e-06 2.7812187e-06 -2.6634082e-06 -0.0065381135 0 13054100 -0.0065381168 -0.0065381168 4.8428925e-07 1.3429827e-06 2.7336754e-06 -2.6237903e-06 -0.0065381168 0 13054200 -0.0065381201 -0.0065381201 4.7402305e-07 1.3199084e-06 2.6874366e-06 -2.5852758e-06 -0.0065381201 0 13054300 -0.0065381233 -0.0065381233 4.6403247e-07 1.2974626e-06 2.642459e-06 -2.5478241e-06 -0.0065381233 0 13054400 -0.0065381264 -0.0065381264 4.5430967e-07 1.2756246e-06 2.598701e-06 -2.5113966e-06 -0.0065381264 0 13054500 -0.0065381296 -0.0065381296 4.4484704e-07 1.2543748e-06 2.5561225e-06 -2.4759562e-06 -0.0065381296 0 13054600 -0.0065381327 -0.0065381327 4.3563715e-07 1.2336939e-06 2.5146849e-06 -2.4414674e-06 -0.0065381327 0 13054700 -0.0065381358 -0.0065381358 4.2667279e-07 1.2135638e-06 2.474351e-06 -2.4078963e-06 -0.0065381358 0 13054800 -0.0065381389 -0.0065381389 4.1794692e-07 1.1939664e-06 2.4350848e-06 -2.3752105e-06 -0.0065381389 0 13054900 -0.0065381419 -0.0065381419 4.0945268e-07 1.1748849e-06 2.3968518e-06 -2.3433786e-06 -0.0065381419 0 13055000 -0.0065381449 -0.0065381449 4.0118342e-07 1.1563026e-06 2.3596187e-06 -2.312371e-06 -0.0065381449 0 13055100 -0.0065381479 -0.0065381479 3.9313266e-07 1.1382036e-06 2.3233534e-06 -2.282159e-06 -0.0065381479 0 13055200 -0.0065381509 -0.0065381509 3.852941e-07 1.1205727e-06 2.2880249e-06 -2.2527152e-06 -0.0065381509 0 13055300 -0.0065381538 -0.0065381538 3.7766162e-07 1.1033949e-06 2.2536033e-06 -2.2240133e-06 -0.0065381538 0 13055400 -0.0065381568 -0.0065381568 3.7022926e-07 1.0866561e-06 2.2200598e-06 -2.1960281e-06 -0.0065381568 0 13055500 -0.0065381597 -0.0065381597 3.6299124e-07 1.0703423e-06 2.1873667e-06 -2.1687353e-06 -0.0065381597 0 13055600 -0.0065381625 -0.0065381625 3.5594194e-07 1.0544403e-06 2.1554973e-06 -2.1421118e-06 -0.0065381625 0 13055700 -0.0065381654 -0.0065381654 3.4907592e-07 1.0389373e-06 2.1244256e-06 -2.1161352e-06 -0.0065381654 0 13055800 -0.0065381682 -0.0065381682 3.4238784e-07 1.0238208e-06 2.0941268e-06 -2.0907841e-06 -0.0065381682 0 13055900 -0.006538171 -0.006538171 3.358726e-07 1.009079e-06 2.0645767e-06 -2.0660379e-06 -0.006538171 0 13056000 -0.0065381738 -0.0065381738 3.2952518e-07 9.9470022e-07 2.0357523e-06 -2.041877e-06 -0.0065381738 0 13056100 -0.0065381766 -0.0065381766 3.2334073e-07 9.8067334e-07 2.0076311e-06 -2.0182822e-06 -0.0065381766 0 13056200 -0.0065381793 -0.0065381793 3.1731455e-07 9.6698762e-07 1.9801914e-06 -1.9952354e-06 -0.0065381793 0 13056300 -0.0065381821 -0.0065381821 3.1144207e-07 9.5363264e-07 1.9534125e-06 -1.972719e-06 -0.0065381821 0 13056400 -0.0065381848 -0.0065381848 3.0571886e-07 9.4059837e-07 1.9272743e-06 -1.950716e-06 -0.0065381848 0 13056500 -0.0065381875 -0.0065381875 3.0014062e-07 9.2787514e-07 1.9017571e-06 -1.9292104e-06 -0.0065381875 0 13056600 -0.0065381901 -0.0065381901 2.9470317e-07 9.1545355e-07 1.8768424e-06 -1.9081865e-06 -0.0065381901 0 13056700 -0.0065381928 -0.0065381928 2.8940246e-07 9.0332458e-07 1.8525119e-06 -1.8876291e-06 -0.0065381928 0 13056800 -0.0065381954 -0.0065381954 2.8423457e-07 8.9147948e-07 1.8287482e-06 -1.867524e-06 -0.0065381954 0 13056900 -0.006538198 -0.006538198 2.791957e-07 8.7990983e-07 1.8055343e-06 -1.8478571e-06 -0.006538198 0 13056958 -0.0065381995 -0.0065381995 2.763308e-07 8.733224e-07 1.7923158e-06 -1.8366458e-06 -0.0065381995 0 Loop time of 43.8858 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653758317914 -0.00653819950445 -0.00653819953042 Force two-norm initial, final = 6.34533e-05 5.09546e-06 Force max component initial, final = 6.14164e-05 1.06687e-06 Final line search alpha, max atom move = 1 1.06687e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90977 | 0.90977 | 0.90977 | 0.0 | 2.07 Output | 0.0034828 | 0.0034828 | 0.0034828 | 0.0 | 0.01 Modify | 0.088296 | 0.088296 | 0.088296 | 0.0 | 0.20 Other | | 3.179 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13056958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13056958 -0.0065338901 -0.0065338901 0.0061739394 -0.0021833261 -9.8367252e-05 0.020803512 -0.0065338901 0 13057000 -0.0065339161 -0.0065339161 1.9361067e-05 -0.00034249025 -0.00014334323 0.00054391668 -0.0065339161 0 13057100 -0.0065339344 -0.0065339344 2.4503748e-06 8.564004e-06 1.4411333e-05 -1.5624212e-05 -0.0065339344 0 13057103 -0.0065339347 -0.0065339347 2.449508e-06 8.604832e-06 1.4386789e-05 -1.5643097e-05 -0.0065339347 0 Loop time of 0.640538 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653389006641 -0.00653393473174 -0.00653393473174 Force two-norm initial, final = 5.71269e-05 1.33478e-05 Force max component initial, final = 5.50749e-05 4.39769e-06 Final line search alpha, max atom move = 0.5 2.19885e-06 Iterations, force evaluations = 145 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60915 | 0.60915 | 0.60915 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 3.61 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Other | | 0.008055 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13057103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13057103 -0.0065299154 -0.0065299154 0.0057254489 -0.0024142929 5.0606891e-05 0.019540033 -0.0065299154 0 13057200 -0.0065299834 -0.0065299834 2.6895287e-06 1.2207611e-05 2.7692481e-05 -3.1831505e-05 -0.0065299834 0 13057300 -0.0065300338 -0.0065300338 2.7138592e-06 1.9114697e-05 2.5653303e-05 -3.6626422e-05 -0.0065300338 0 13057400 -0.0065300813 -0.0065300813 2.7639896e-06 1.8466367e-05 2.473931e-05 -3.4913708e-05 -0.0065300813 0 13057500 -0.0065301261 -0.0065301261 2.8015224e-06 1.7832922e-05 2.3875208e-05 -3.3303563e-05 -0.0065301261 0 13057600 -0.0065301684 -0.0065301684 2.8278203e-06 1.7226029e-05 2.3048538e-05 -3.1791107e-05 -0.0065301684 0 13057700 -0.0065302083 -0.0065302083 2.8441306e-06 1.6644444e-05 2.2257389e-05 -3.0369442e-05 -0.0065302083 0 13057800 -0.0065302461 -0.0065302461 2.8515799e-06 1.6086962e-05 2.1499989e-05 -2.9032212e-05 -0.0065302461 0 13057900 -0.0065302819 -0.0065302819 2.8511856e-06 1.5552442e-05 2.0774671e-05 -2.7773557e-05 -0.0065302819 0 13058000 -0.0065303158 -0.0065303158 2.8438664e-06 1.5039807e-05 2.0079863e-05 -2.658807e-05 -0.0065303158 0 13058100 -0.006530348 -0.006530348 2.8304516e-06 1.4548036e-05 1.941408e-05 -2.547076e-05 -0.006530348 0 13058200 -0.0065303785 -0.0065303785 2.8116892e-06 1.4076162e-05 1.8775922e-05 -2.4417016e-05 -0.0065303785 0 13058300 -0.0065304076 -0.0065304076 2.7882537e-06 1.3623269e-05 1.8164068e-05 -2.3422576e-05 -0.0065304076 0 13058400 -0.0065304353 -0.0065304353 2.7607531e-06 1.3188491e-05 1.7577267e-05 -2.2483498e-05 -0.0065304353 0 13058500 -0.0065304616 -0.0065304616 2.729735e-06 1.2771002e-05 1.7014338e-05 -2.1596135e-05 -0.0065304616 0 13058600 -0.0065304868 -0.0065304868 2.6956922e-06 1.2370024e-05 1.6474162e-05 -2.0757109e-05 -0.0065304868 0 13058635 -0.0065304951 -0.0065304951 2.6835087e-06 1.2237319e-05 1.6295496e-05 -2.0482289e-05 -0.0065304951 0 Loop time of 6.71292 on 1 procs for 1532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652991542591 -0.00653049506951 -0.00653049506951 Force two-norm initial, final = 5.72948e-05 1.55544e-05 Force max component initial, final = 5.17491e-05 5.01934e-06 Final line search alpha, max atom move = 0.5 2.50967e-06 Iterations, force evaluations = 1532 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9863 | 5.9863 | 5.9863 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1989 | 0.1989 | 0.1989 | 0.0 | 2.96 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.01 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.02 Other | | 0.5256 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13058635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13058635 -0.0065269533 -0.0065269533 0.005089946 -0.0017755251 8.4330081e-05 0.016961033 -0.0065269533 0 13058700 -0.0065270018 -0.0065270018 3.6227722e-06 -3.244196e-05 1.4075546e-05 2.923473e-05 -0.0065270018 0 13058800 -0.0065270554 -0.0065270554 2.8737384e-06 2.1928478e-05 2.5945612e-05 -3.9252874e-05 -0.0065270554 0 13058900 -0.0065271061 -0.0065271061 2.9093412e-06 2.1233345e-05 2.4991172e-05 -3.7496493e-05 -0.0065271061 0 13059000 -0.0065271541 -0.0065271541 2.9334962e-06 2.0500889e-05 2.4121948e-05 -3.5822349e-05 -0.0065271541 0 13059100 -0.0065271995 -0.0065271995 2.9473807e-06 1.9799902e-05 2.3290948e-05 -3.4248708e-05 -0.0065271995 0 13059200 -0.0065272426 -0.0065272426 2.9521873e-06 1.9128961e-05 2.2496076e-05 -3.2768476e-05 -0.0065272426 0 13059300 -0.0065272835 -0.0065272835 2.9489897e-06 1.8486578e-05 2.1735502e-05 -3.1375111e-05 -0.0065272835 0 13059400 -0.0065273224 -0.0065273224 2.9387544e-06 1.7871346e-05 2.1007502e-05 -3.0062585e-05 -0.0065273224 0 13059500 -0.0065273594 -0.0065273594 2.9223511e-06 1.7281941e-05 2.0310452e-05 -2.882534e-05 -0.0065273594 0 13059600 -0.0065273947 -0.0065273947 2.900562e-06 1.6717111e-05 1.9642824e-05 -2.765825e-05 -0.0065273947 0 13059700 -0.0065274283 -0.0065274283 2.8740902e-06 1.6175674e-05 1.9003175e-05 -2.6556578e-05 -0.0065274283 0 13059800 -0.0065274604 -0.0065274604 2.8435676e-06 1.5656512e-05 1.8390144e-05 -2.5515953e-05 -0.0065274604 0 13059900 -0.0065274911 -0.0065274911 2.8095613e-06 1.515857e-05 1.7802444e-05 -2.453233e-05 -0.0065274911 0 13060000 -0.0065275204 -0.0065275204 2.7725803e-06 1.4680847e-05 1.7238863e-05 -2.3601969e-05 -0.0065275204 0 13060100 -0.0065275485 -0.0065275485 2.7330807e-06 1.4222399e-05 1.6698252e-05 -2.2721409e-05 -0.0065275485 0 13060200 -0.0065275755 -0.0065275755 2.6914712e-06 1.3782329e-05 1.6179526e-05 -2.1887441e-05 -0.0065275755 0 13060300 -0.0065276014 -0.0065276014 2.6481174e-06 1.3359788e-05 1.5681658e-05 -2.1097094e-05 -0.0065276014 0 13060400 -0.0065276262 -0.0065276262 2.603346e-06 1.2953972e-05 1.5203676e-05 -2.0347611e-05 -0.0065276262 0 13060500 -0.0065276502 -0.0065276502 2.5574486e-06 1.2564119e-05 1.474466e-05 -1.9636433e-05 -0.0065276502 0 13060600 -0.0065276732 -0.0065276732 2.510685e-06 1.2189505e-05 1.4303737e-05 -1.8961187e-05 -0.0065276732 0 13060700 -0.0065276954 -0.0065276954 2.4632866e-06 1.1829443e-05 1.388008e-05 -1.8319664e-05 -0.0065276954 0 13060800 -0.0065277167 -0.0065277167 2.4154586e-06 1.1483282e-05 1.3472906e-05 -1.7709812e-05 -0.0065277167 0 13060900 -0.0065277374 -0.0065277374 2.3673832e-06 1.1150402e-05 1.3081471e-05 -1.7129723e-05 -0.0065277374 0 13061000 -0.0065277574 -0.0065277574 2.3192212e-06 1.0830215e-05 1.2705068e-05 -1.657762e-05 -0.0065277574 0 13061100 -0.0065277767 -0.0065277767 2.2711146e-06 1.0522163e-05 1.2343029e-05 -1.6051848e-05 -0.0065277767 0 13061200 -0.0065277953 -0.0065277953 2.2231884e-06 1.0225714e-05 1.1994716e-05 -1.5550864e-05 -0.0065277953 0 13061300 -0.0065278134 -0.0065278134 2.1755518e-06 9.9403625e-06 1.1659525e-05 -1.5073232e-05 -0.0065278134 0 13061400 -0.006527831 -0.006527831 2.1283003e-06 9.6656285e-06 1.1336881e-05 -1.4617608e-05 -0.006527831 0 13061500 -0.006527848 -0.006527848 2.0815171e-06 9.4010543e-06 1.1026238e-05 -1.4182741e-05 -0.006527848 0 13061600 -0.0065278646 -0.0065278646 2.0352738e-06 9.1462047e-06 1.0727076e-05 -1.3767459e-05 -0.0065278646 0 13061700 -0.0065278806 -0.0065278806 1.989632e-06 8.9006651e-06 1.0438901e-05 -1.337067e-05 -0.0065278806 0 13061800 -0.0065278963 -0.0065278963 1.9446443e-06 8.6640407e-06 1.0161243e-05 -1.2991351e-05 -0.0065278963 0 13061900 -0.0065279115 -0.0065279115 1.9003552e-06 8.4359555e-06 9.8936537e-06 -1.2628544e-05 -0.0065279115 0 13062000 -0.0065279263 -0.0065279263 1.8568016e-06 8.2160511e-06 9.6357067e-06 -1.2281353e-05 -0.0065279263 0 13062100 -0.0065279407 -0.0065279407 1.8140141e-06 8.0039859e-06 9.3869961e-06 -1.194894e-05 -0.0065279407 0 13062200 -0.0065279548 -0.0065279548 1.7720175e-06 7.7994341e-06 9.1471348e-06 -1.1630516e-05 -0.0065279548 0 13062300 -0.0065279685 -0.0065279685 1.7308313e-06 7.6020854e-06 8.9157541e-06 -1.1325346e-05 -0.0065279685 0 13062400 -0.006527982 -0.006527982 1.6904703e-06 7.4116432e-06 8.6925024e-06 -1.1032735e-05 -0.006527982 0 13062500 -0.0065279951 -0.0065279951 1.6509452e-06 7.2278251e-06 8.4770445e-06 -1.0752034e-05 -0.0065279951 0 13062600 -0.0065280079 -0.0065280079 1.612263e-06 7.0503612e-06 8.2690608e-06 -1.0482633e-05 -0.0065280079 0 13062700 -0.0065280204 -0.0065280204 1.5744275e-06 6.8789941e-06 8.0682462e-06 -1.0223958e-05 -0.0065280204 0 13062800 -0.0065280327 -0.0065280327 1.5374396e-06 6.7134778e-06 7.8743096e-06 -9.9754685e-06 -0.0065280327 0 13062900 -0.0065280447 -0.0065280447 1.5012977e-06 6.5535775e-06 7.6869732e-06 -9.7366576e-06 -0.0065280447 0 13063000 -0.0065280564 -0.0065280564 1.4659979e-06 6.399069e-06 7.5059719e-06 -9.5070472e-06 -0.0065280564 0 13063100 -0.006528068 -0.006528068 1.4315344e-06 6.249738e-06 7.3310522e-06 -9.2861872e-06 -0.006528068 0 13063200 -0.0065280793 -0.0065280793 1.3978996e-06 6.1053797e-06 7.1619723e-06 -9.0736534e-06 -0.0065280793 0 13063300 -0.0065280903 -0.0065280903 1.3650845e-06 5.9657984e-06 6.998501e-06 -8.8690459e-06 -0.0065280903 0 13063400 -0.0065281012 -0.0065281012 1.3330789e-06 5.8308068e-06 6.8404174e-06 -8.6719876e-06 -0.0065281012 0 13063500 -0.0065281119 -0.0065281119 1.3018714e-06 5.7002262e-06 6.6875104e-06 -8.4821224e-06 -0.0065281119 0 13063600 -0.0065281224 -0.0065281224 1.2714497e-06 5.5738854e-06 6.5395782e-06 -8.2991143e-06 -0.0065281224 0 13063700 -0.0065281327 -0.0065281327 1.2418008e-06 5.4516206e-06 6.3964277e-06 -8.1226458e-06 -0.0065281327 0 13063800 -0.0065281428 -0.0065281428 1.2129109e-06 5.3332752e-06 6.2578743e-06 -7.9524168e-06 -0.0065281428 0 13063900 -0.0065281528 -0.0065281528 1.1847658e-06 5.2186993e-06 6.1237415e-06 -7.7881434e-06 -0.0065281528 0 13064000 -0.0065281626 -0.0065281626 1.1573507e-06 5.1077495e-06 5.9938602e-06 -7.6295574e-06 -0.0065281626 0 13064100 -0.0065281722 -0.0065281722 1.1306508e-06 5.0002883e-06 5.8680687e-06 -7.4764046e-06 -0.0065281722 0 13064200 -0.0065281817 -0.0065281817 1.1046507e-06 4.8961843e-06 5.7462124e-06 -7.3284444e-06 -0.0065281817 0 13064300 -0.0065281911 -0.0065281911 1.0793351e-06 4.7953114e-06 5.6281428e-06 -7.185449e-06 -0.0065281911 0 13064400 -0.0065282003 -0.0065282003 1.0546883e-06 4.6975491e-06 5.5137182e-06 -7.0472023e-06 -0.0065282003 0 13064500 -0.0065282093 -0.0065282093 1.0306949e-06 4.6027817e-06 5.4028026e-06 -6.9134996e-06 -0.0065282093 0 13064600 -0.0065282183 -0.0065282183 1.0073392e-06 4.5108984e-06 5.2952657e-06 -6.7841466e-06 -0.0065282183 0 13064700 -0.0065282271 -0.0065282271 9.8460573e-07 4.4217932e-06 5.1909829e-06 -6.6589589e-06 -0.0065282271 0 13064800 -0.0065282358 -0.0065282358 9.6247907e-07 4.3353642e-06 5.0898344e-06 -6.5377614e-06 -0.0065282358 0 13064900 -0.0065282443 -0.0065282443 9.4094391e-07 4.2515138e-06 4.9917058e-06 -6.4203879e-06 -0.0065282443 0 13065000 -0.0065282528 -0.0065282528 9.199851e-07 4.1701485e-06 4.8964872e-06 -6.3066804e-06 -0.0065282528 0 13065100 -0.0065282611 -0.0065282611 8.9958766e-07 4.0911786e-06 4.8040731e-06 -6.1964887e-06 -0.0065282611 0 13065200 -0.0065282693 -0.0065282693 8.7973683e-07 4.0145179e-06 4.7143626e-06 -6.08967e-06 -0.0065282693 0 13065300 -0.0065282774 -0.0065282774 8.6041809e-07 3.940084e-06 4.6272587e-06 -5.9860884e-06 -0.0065282774 0 13065400 -0.0065282854 -0.0065282854 8.4161711e-07 3.8677975e-06 4.5426684e-06 -5.8856146e-06 -0.0065282854 0 13065500 -0.0065282934 -0.0065282934 8.2331986e-07 3.7975824e-06 4.4605026e-06 -5.7881255e-06 -0.0065282934 0 13065600 -0.0065283012 -0.0065283012 8.0551256e-07 3.7293658e-06 4.3806756e-06 -5.6935037e-06 -0.0065283012 0 13065700 -0.0065283089 -0.0065283089 7.8818168e-07 3.6630774e-06 4.3031051e-06 -5.6016374e-06 -0.0065283089 0 13065800 -0.0065283165 -0.0065283165 7.7131402e-07 3.59865e-06 4.2277123e-06 -5.5124203e-06 -0.0065283165 0 13065900 -0.0065283241 -0.0065283241 7.5489662e-07 3.5360191e-06 4.1544214e-06 -5.4257506e-06 -0.0065283241 0 13066000 -0.0065283315 -0.0065283315 7.3891684e-07 3.4751224e-06 4.0831596e-06 -5.3415315e-06 -0.0065283315 0 13066100 -0.0065283389 -0.0065283389 7.2336232e-07 3.4159003e-06 4.013857e-06 -5.2596704e-06 -0.0065283389 0 13066200 -0.0065283462 -0.0065283462 7.08221e-07 3.3582956e-06 3.9464466e-06 -5.1800792e-06 -0.0065283462 0 13066300 -0.0065283534 -0.0065283534 6.9348108e-07 3.3022531e-06 3.8808636e-06 -5.1026735e-06 -0.0065283534 0 13066400 -0.0065283605 -0.0065283605 6.7913113e-07 3.24772e-06 3.8170461e-06 -5.0273727e-06 -0.0065283605 0 13066500 -0.0065283676 -0.0065283676 6.6515995e-07 3.1946453e-06 3.7549346e-06 -4.9541e-06 -0.0065283676 0 13066600 -0.0065283745 -0.0065283745 6.5155664e-07 3.1429801e-06 3.6944716e-06 -4.8827818e-06 -0.0065283745 0 13066700 -0.0065283815 -0.0065283815 6.3831061e-07 3.0926773e-06 3.6356022e-06 -4.8133476e-06 -0.0065283815 0 13066800 -0.0065283883 -0.0065283883 6.2541153e-07 3.0436917e-06 3.5782732e-06 -4.7457303e-06 -0.0065283883 0 13066900 -0.006528395 -0.006528395 6.1284936e-07 2.9959798e-06 3.5224338e-06 -4.6798655e-06 -0.006528395 0 13067000 -0.0065284017 -0.0065284017 6.0061435e-07 2.9494997e-06 3.4680349e-06 -4.6156915e-06 -0.0065284017 0 13067100 -0.0065284084 -0.0065284084 5.88697e-07 2.904211e-06 3.4150293e-06 -4.5531493e-06 -0.0065284084 0 13067200 -0.0065284149 -0.0065284149 5.770881e-07 2.8600751e-06 3.3633716e-06 -4.4921824e-06 -0.0065284149 0 13067300 -0.0065284214 -0.0065284214 5.6577867e-07 2.8170545e-06 3.3130182e-06 -4.4327367e-06 -0.0065284214 0 13067400 -0.0065284279 -0.0065284279 5.5476003e-07 2.7751134e-06 3.263927e-06 -4.3747602e-06 -0.0065284279 0 13067500 -0.0065284342 -0.0065284342 5.4402371e-07 2.734217e-06 3.2160575e-06 -4.3182034e-06 -0.0065284342 0 13067600 -0.0065284406 -0.0065284406 5.335615e-07 2.6943322e-06 3.1693707e-06 -4.2630184e-06 -0.0065284406 0 13067700 -0.0065284468 -0.0065284468 5.2336546e-07 2.6554268e-06 3.123829e-06 -4.2091594e-06 -0.0065284468 0 13067800 -0.006528453 -0.006528453 5.1342783e-07 2.6174699e-06 3.0793963e-06 -4.1565827e-06 -0.006528453 0 13067900 -0.0065284592 -0.0065284592 5.0374114e-07 2.5804317e-06 3.0360378e-06 -4.1052461e-06 -0.0065284592 0 13068000 -0.0065284652 -0.0065284652 4.9429809e-07 2.5442835e-06 2.9937199e-06 -4.0551091e-06 -0.0065284652 0 13068100 -0.0065284713 -0.0065284713 4.8509164e-07 2.5089977e-06 2.9524102e-06 -4.0061329e-06 -0.0065284713 0 13068200 -0.0065284773 -0.0065284773 4.7611492e-07 2.4745476e-06 2.9120775e-06 -3.9582803e-06 -0.0065284773 0 13068300 -0.0065284832 -0.0065284832 4.673613e-07 2.4409074e-06 2.8726918e-06 -3.9115153e-06 -0.0065284832 0 13068400 -0.0065284891 -0.0065284891 4.5882435e-07 2.4080525e-06 2.8342241e-06 -3.8658036e-06 -0.0065284891 0 13068500 -0.0065284949 -0.0065284949 4.5049781e-07 2.3759589e-06 2.7966465e-06 -3.821112e-06 -0.0065284949 0 13068600 -0.0065285007 -0.0065285007 4.4237563e-07 2.3446035e-06 2.759932e-06 -3.7774087e-06 -0.0065285007 0 13068635 -0.0065285027 -0.0065285027 4.3958006e-07 2.3337995e-06 2.747281e-06 -3.7623403e-06 -0.0065285027 0 Loop time of 43.6746 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652695328867 -0.00652850264149 -0.00652850269889 Force two-norm initial, final = 5.12388e-05 7.57598e-06 Force max component initial, final = 4.49358e-05 1.73183e-06 Final line search alpha, max atom move = 1 1.73183e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.38 | 39.38 | 39.38 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1188 | 1.1188 | 1.1188 | 0.0 | 2.56 Output | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.05 Modify | 0.092328 | 0.092328 | 0.092328 | 0.0 | 0.21 Other | | 3.06 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13068635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13068635 -0.0065262988 -0.0065262988 0.0032649512 -0.0014617668 6.218416e-05 0.011194436 -0.0065262988 0 13068700 -0.0065263122 -0.0065263122 2.6032179e-06 -3.1656558e-05 2.826207e-06 3.6640005e-05 -0.0065263122 0 13068800 -0.0065263244 -0.0065263244 2.049845e-06 8.2441016e-06 8.9221832e-06 -1.101675e-05 -0.0065263244 0 13068900 -0.0065263362 -0.0065263362 1.999362e-06 8.0725686e-06 8.6420682e-06 -1.0716551e-05 -0.0065263362 0 13069000 -0.0065263477 -0.0065263477 1.9498979e-06 7.8540991e-06 8.4079833e-06 -1.0412389e-05 -0.0065263477 0 13069100 -0.006526359 -0.006526359 1.9013898e-06 7.6434038e-06 8.1824966e-06 -1.0121731e-05 -0.006526359 0 13069200 -0.0065263699 -0.0065263699 1.8538599e-06 7.4402869e-06 7.9651373e-06 -9.8438446e-06 -0.0065263699 0 13069300 -0.0065263806 -0.0065263806 1.807325e-06 7.2444388e-06 7.7555711e-06 -9.5780349e-06 -0.0065263806 0 13069400 -0.006526391 -0.006526391 1.761797e-06 7.0555633e-06 7.5534795e-06 -9.3236518e-06 -0.006526391 0 13069500 -0.0065264012 -0.0065264012 1.7172835e-06 6.8733777e-06 7.3585582e-06 -9.0800853e-06 -0.0065264012 0 13069600 -0.0065264112 -0.0065264112 1.6737883e-06 6.6976117e-06 7.1705165e-06 -8.8467632e-06 -0.0065264112 0 13069700 -0.0065264209 -0.0065264209 1.6313118e-06 6.5280071e-06 6.9890766e-06 -8.6231483e-06 -0.0065264209 0 13069800 -0.0065264304 -0.0065264304 1.5898513e-06 6.3643168e-06 6.8139732e-06 -8.4087361e-06 -0.0065264304 0 13069900 -0.0065264398 -0.0065264398 1.5494015e-06 6.206305e-06 6.6449524e-06 -8.2030528e-06 -0.0065264398 0 13070000 -0.006526449 -0.006526449 1.509955e-06 6.0537457e-06 6.4817719e-06 -8.0056527e-06 -0.006526449 0 13070100 -0.006526458 -0.006526458 1.4715021e-06 5.9064233e-06 6.3241997e-06 -7.8161168e-06 -0.006526458 0 13070200 -0.0065264668 -0.0065264668 1.4340314e-06 5.764131e-06 6.1720139e-06 -7.6340507e-06 -0.0065264668 0 13070300 -0.0065264755 -0.0065264755 1.3975302e-06 5.6266714e-06 6.0250024e-06 -7.4590832e-06 -0.0065264755 0 13070400 -0.006526484 -0.006526484 1.3619843e-06 5.4938553e-06 5.8829623e-06 -7.2908647e-06 -0.006526484 0 13070500 -0.0065264923 -0.0065264923 1.3273784e-06 5.3655018e-06 5.7456991e-06 -7.1290656e-06 -0.0065264923 0 13070600 -0.0065265006 -0.0065265006 1.2936965e-06 5.2414375e-06 5.6130272e-06 -6.9733753e-06 -0.0065265006 0 13070700 -0.0065265087 -0.0065265087 1.2609215e-06 5.1214966e-06 5.4847684e-06 -6.8235006e-06 -0.0065265087 0 13070800 -0.0065265167 -0.0065265167 1.2290358e-06 5.0055204e-06 5.3607524e-06 -6.6791652e-06 -0.0065265167 0 13070900 -0.0065265245 -0.0065265245 1.1980216e-06 4.8933565e-06 5.240816e-06 -6.5401078e-06 -0.0065265245 0 13071000 -0.0065265323 -0.0065265323 1.1678602e-06 4.7848594e-06 5.124803e-06 -6.4060819e-06 -0.0065265323 0 13071100 -0.0065265399 -0.0065265399 1.1385329e-06 4.6798894e-06 5.0125638e-06 -6.2768544e-06 -0.0065265399 0 13071200 -0.0065265474 -0.0065265474 1.1100208e-06 4.5783127e-06 4.9039548e-06 -6.152205e-06 -0.0065265474 0 13071300 -0.0065265548 -0.0065265548 1.0823049e-06 4.4800011e-06 4.7988388e-06 -6.0319253e-06 -0.0065265548 0 13071400 -0.0065265621 -0.0065265621 1.0553659e-06 4.3848318e-06 4.6970839e-06 -5.9158179e-06 -0.0065265621 0 13071500 -0.0065265693 -0.0065265693 1.0291849e-06 4.2926869e-06 4.5985641e-06 -5.8036963e-06 -0.0065265693 0 13071600 -0.0065265765 -0.0065265765 1.0037428e-06 4.2034536e-06 4.5031583e-06 -5.6953836e-06 -0.0065265765 0 13071700 -0.0065265835 -0.0065265835 9.7902061e-07 4.1170234e-06 4.4107505e-06 -5.5907121e-06 -0.0065265835 0 13071800 -0.0065265905 -0.0065265905 9.5499968e-07 4.0332926e-06 4.3212295e-06 -5.4895231e-06 -0.0065265905 0 13071900 -0.0065265973 -0.0065265973 9.3166142e-07 3.9521616e-06 4.2344886e-06 -5.3916659e-06 -0.0065265973 0 13072000 -0.0065266041 -0.0065266041 9.0898749e-07 3.8735347e-06 4.1504254e-06 -5.2969976e-06 -0.0065266041 0 13072100 -0.0065266108 -0.0065266108 8.8695984e-07 3.7973203e-06 4.0689418e-06 -5.2053826e-06 -0.0065266108 0 13072200 -0.0065266174 -0.0065266174 8.6556066e-07 3.7234304e-06 3.9899435e-06 -5.1166919e-06 -0.0065266174 0 13072300 -0.006526624 -0.006526624 8.4477246e-07 3.6517804e-06 3.9133402e-06 -5.0308033e-06 -0.006526624 0 13072400 -0.0065266305 -0.0065266305 8.2457806e-07 3.5822895e-06 3.8390451e-06 -4.9476004e-06 -0.0065266305 0 13072500 -0.0065266369 -0.0065266369 8.0496061e-07 3.5148797e-06 3.7669749e-06 -4.8669728e-06 -0.0065266369 0 13072600 -0.0065266433 -0.0065266433 7.8590362e-07 3.4494763e-06 3.6970497e-06 -4.7888152e-06 -0.0065266433 0 13072700 -0.0065266496 -0.0065266496 7.6739091e-07 3.3860077e-06 3.6291927e-06 -4.7130277e-06 -0.0065266496 0 13072800 -0.0065266558 -0.0065266558 7.4940669e-07 3.3244048e-06 3.5633302e-06 -4.6395149e-06 -0.0065266558 0 13072900 -0.0065266619 -0.0065266619 7.3193551e-07 3.2646016e-06 3.4993913e-06 -4.5681864e-06 -0.0065266619 0 13073000 -0.0065266681 -0.0065266681 7.1496231e-07 3.2065344e-06 3.4373082e-06 -4.4989556e-06 -0.0065266681 0 13073100 -0.0065266741 -0.0065266741 6.9847236e-07 3.1501422e-06 3.3770153e-06 -4.4317404e-06 -0.0065266741 0 13073200 -0.0065266801 -0.0065266801 6.8245134e-07 3.0953663e-06 3.31845e-06 -4.3664623e-06 -0.0065266801 0 13073300 -0.006526686 -0.006526686 6.6688525e-07 3.0421502e-06 3.261552e-06 -4.3030464e-06 -0.006526686 0 13073400 -0.0065266919 -0.0065266919 6.5176048e-07 2.9904398e-06 3.2062631e-06 -4.2414216e-06 -0.0065266919 0 13073500 -0.0065266977 -0.0065266977 6.3706378e-07 2.940183e-06 3.1525278e-06 -4.1815195e-06 -0.0065266977 0 13073600 -0.0065267035 -0.0065267035 6.2278225e-07 2.8913297e-06 3.1002925e-06 -4.1232754e-06 -0.0065267035 0 13073700 -0.0065267092 -0.0065267092 6.0890338e-07 2.8438316e-06 3.0495056e-06 -4.0666271e-06 -0.0065267092 0 13073800 -0.0065267149 -0.0065267149 5.9541491e-07 2.7976425e-06 3.0001176e-06 -4.0115154e-06 -0.0065267149 0 13073900 -0.0065267205 -0.0065267205 5.8230505e-07 2.7527179e-06 2.9520809e-06 -3.9578836e-06 -0.0065267205 0 13074000 -0.0065267261 -0.0065267261 5.6956227e-07 2.7090148e-06 2.9053496e-06 -3.9056776e-06 -0.0065267261 0 13074100 -0.0065267316 -0.0065267316 5.5717538e-07 2.666492e-06 2.8598797e-06 -3.8548456e-06 -0.0065267316 0 13074200 -0.0065267371 -0.0065267371 5.4513355e-07 2.6251099e-06 2.8156288e-06 -3.8053381e-06 -0.0065267371 0 13074300 -0.0065267426 -0.0065267426 5.3342623e-07 2.5848304e-06 2.7725561e-06 -3.7571078e-06 -0.0065267426 0 13074400 -0.006526748 -0.006526748 5.2204319e-07 2.5456166e-06 2.7306223e-06 -3.7101094e-06 -0.006526748 0 13074500 -0.0065267534 -0.0065267534 5.1097454e-07 2.5074333e-06 2.6897897e-06 -3.6642994e-06 -0.0065267534 0 13074600 -0.0065267587 -0.0065267587 5.0021065e-07 2.4702464e-06 2.6500218e-06 -3.6196362e-06 -0.0065267587 0 13074700 -0.0065267639 -0.0065267639 4.8974219e-07 2.4340231e-06 2.6112837e-06 -3.5760802e-06 -0.0065267639 0 13074800 -0.0065267692 -0.0065267692 4.7956013e-07 2.3987319e-06 2.5735415e-06 -3.5335931e-06 -0.0065267692 0 13074900 -0.0065267744 -0.0065267744 4.6965569e-07 2.3643425e-06 2.536763e-06 -3.4921384e-06 -0.0065267744 0 13075000 -0.0065267796 -0.0065267796 4.600204e-07 2.3308255e-06 2.5009167e-06 -3.451681e-06 -0.0065267796 0 13075100 -0.0065267847 -0.0065267847 4.5064602e-07 2.2981528e-06 2.4659727e-06 -3.4121874e-06 -0.0065267847 0 13075200 -0.0065267898 -0.0065267898 4.4152457e-07 2.2662972e-06 2.4319018e-06 -3.3736253e-06 -0.0065267898 0 13075300 -0.0065267948 -0.0065267948 4.3264834e-07 2.2352326e-06 2.3986761e-06 -3.3359637e-06 -0.0065267948 0 13075400 -0.0065267998 -0.0065267998 4.2400984e-07 2.2049339e-06 2.3662687e-06 -3.299173e-06 -0.0065267998 0 13075500 -0.0065268048 -0.0065268048 4.1560182e-07 2.1753766e-06 2.3346536e-06 -3.2632247e-06 -0.0065268048 0 13075600 -0.0065268098 -0.0065268098 4.0741728e-07 2.1465374e-06 2.3038059e-06 -3.2280914e-06 -0.0065268098 0 13075700 -0.0065268147 -0.0065268147 3.9944941e-07 2.1183937e-06 2.2737014e-06 -3.1937468e-06 -0.0065268147 0 13075800 -0.0065268195 -0.0065268195 3.9169162e-07 2.0909237e-06 2.2443168e-06 -3.1601657e-06 -0.0065268195 0 13075900 -0.0065268244 -0.0065268244 3.8413757e-07 2.0641066e-06 2.2156298e-06 -3.1273237e-06 -0.0065268244 0 13076000 -0.0065268292 -0.0065268292 3.7678106e-07 2.037922e-06 2.1876187e-06 -3.0951976e-06 -0.0065268292 0 13076100 -0.006526834 -0.006526834 3.6961614e-07 2.0123505e-06 2.1602628e-06 -3.0637649e-06 -0.006526834 0 13076200 -0.0065268387 -0.0065268387 3.6263702e-07 1.9873733e-06 2.1335418e-06 -3.0330041e-06 -0.0065268387 0 13076300 -0.0065268434 -0.0065268434 3.5583811e-07 1.9629722e-06 2.1074365e-06 -3.0028943e-06 -0.0065268434 0 13076400 -0.0065268481 -0.0065268481 3.4921399e-07 1.9391296e-06 2.081928e-06 -2.9734156e-06 -0.0065268481 0 13076500 -0.0065268528 -0.0065268528 3.4275942e-07 1.9158287e-06 2.0569984e-06 -2.9445489e-06 -0.0065268528 0 13076600 -0.0065268574 -0.0065268574 3.3646932e-07 1.8930532e-06 2.0326303e-06 -2.9162755e-06 -0.0065268574 0 13076700 -0.006526862 -0.006526862 3.3033879e-07 1.8707874e-06 2.0088067e-06 -2.8885777e-06 -0.006526862 0 13076800 -0.0065268666 -0.0065268666 3.2436306e-07 1.849016e-06 1.9855115e-06 -2.8614384e-06 -0.0065268666 0 13076900 -0.0065268711 -0.0065268711 3.1853753e-07 1.8277245e-06 1.9627291e-06 -2.834841e-06 -0.0065268711 0 13077000 -0.0065268756 -0.0065268756 3.1285776e-07 1.8068985e-06 1.9404443e-06 -2.8087695e-06 -0.0065268756 0 13077100 -0.0065268801 -0.0065268801 3.0731944e-07 1.7865246e-06 1.9186424e-06 -2.7832086e-06 -0.0065268801 0 13077200 -0.0065268846 -0.0065268846 3.0191838e-07 1.7665894e-06 1.8973095e-06 -2.7581437e-06 -0.0065268846 0 13077300 -0.006526889 -0.006526889 2.9665055e-07 1.7470801e-06 1.8764317e-06 -2.7335602e-06 -0.006526889 0 13077400 -0.0065268934 -0.0065268934 2.9151204e-07 1.7279847e-06 1.8559961e-06 -2.7094447e-06 -0.0065268934 0 13077500 -0.0065268978 -0.0065268978 2.8649907e-07 1.7092909e-06 1.8359899e-06 -2.6857837e-06 -0.0065268978 0 13077600 -0.0065269022 -0.0065269022 2.8160798e-07 1.6909875e-06 1.8164008e-06 -2.6625644e-06 -0.0065269022 0 13077700 -0.0065269065 -0.0065269065 2.7683522e-07 1.6730633e-06 1.7972169e-06 -2.6397746e-06 -0.0065269065 0 13077800 -0.0065269108 -0.0065269108 2.7217735e-07 1.6555075e-06 1.7784268e-06 -2.6174023e-06 -0.0065269108 0 13077900 -0.0065269151 -0.0065269151 2.6763106e-07 1.6383097e-06 1.7600194e-06 -2.5954359e-06 -0.0065269151 0 13078000 -0.0065269193 -0.0065269193 2.6319312e-07 1.62146e-06 1.7419839e-06 -2.5738645e-06 -0.0065269193 0 13078100 -0.0065269236 -0.0065269236 2.5886044e-07 1.6049486e-06 1.72431e-06 -2.5526772e-06 -0.0065269236 0 13078200 -0.0065269278 -0.0065269278 2.5462997e-07 1.5887661e-06 1.7069876e-06 -2.5318638e-06 -0.0065269278 0 13078300 -0.0065269319 -0.0065269319 2.5049884e-07 1.5729035e-06 1.6900071e-06 -2.5114141e-06 -0.0065269319 0 13078400 -0.0065269361 -0.0065269361 2.4646418e-07 1.557352e-06 1.6733591e-06 -2.4913185e-06 -0.0065269361 0 13078500 -0.0065269402 -0.0065269402 2.4252327e-07 1.542103e-06 1.6570345e-06 -2.4715677e-06 -0.0065269402 0 13078600 -0.0065269444 -0.0065269444 2.3867346e-07 1.5271485e-06 1.6410245e-06 -2.4521527e-06 -0.0065269444 0 13078635 -0.0065269458 -0.0065269458 2.3734707e-07 1.5219825e-06 1.6354938e-06 -2.4454351e-06 -0.0065269458 0 Loop time of 43.8443 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652629878746 -0.00652694574813 -0.00652694578908 Force two-norm initial, final = 3.19891e-05 6.39836e-06 Force max component initial, final = 2.96706e-05 1.26105e-06 Final line search alpha, max atom move = 1 1.26105e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.098 | 39.098 | 39.098 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0606 | 1.0606 | 1.0606 | 0.0 | 2.42 Output | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.01 Modify | 0.072005 | 0.072005 | 0.072005 | 0.0 | 0.16 Other | | 3.611 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13078635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13078635 -0.0065254751 -0.0065254751 0.0022094278 -0.00098559291 6.711117e-05 0.0075467652 -0.0065254751 0 13078700 -0.0065254821 -0.0065254821 1.8741382e-06 -2.1671136e-05 1.544012e-06 2.5749538e-05 -0.0065254821 0 13078800 -0.006525489 -0.006525489 1.5016604e-06 5.4755426e-06 5.5897124e-06 -6.5602737e-06 -0.006525489 0 13078900 -0.0065254958 -0.0065254958 1.462438e-06 5.3739846e-06 5.4236014e-06 -6.4102721e-06 -0.0065254958 0 13079000 -0.0065255024 -0.0065255024 1.4242696e-06 5.2395144e-06 5.2877887e-06 -6.2544942e-06 -0.0065255024 0 13079100 -0.0065255089 -0.0065255089 1.3870865e-06 5.1095649e-06 5.1567095e-06 -6.105015e-06 -0.0065255089 0 13079200 -0.0065255153 -0.0065255153 1.3508747e-06 4.9840468e-06 5.030101e-06 -5.9615237e-06 -0.0065255153 0 13079300 -0.0065255216 -0.0065255216 1.3156196e-06 4.86279e-06 4.9077913e-06 -5.8237226e-06 -0.0065255216 0 13079400 -0.0065255278 -0.0065255278 1.2813052e-06 4.7456313e-06 4.7896155e-06 -5.6913313e-06 -0.0065255278 0 13079500 -0.0065255339 -0.0065255339 1.2479149e-06 4.6324143e-06 4.6754158e-06 -5.5640853e-06 -0.0065255339 0 13079600 -0.0065255399 -0.0065255399 1.2154315e-06 4.5229888e-06 4.5650409e-06 -5.4417353e-06 -0.0065255399 0 13079700 -0.0065255458 -0.0065255458 1.183837e-06 4.4172112e-06 4.4583456e-06 -5.3240458e-06 -0.0065255458 0 13079800 -0.0065255517 -0.0065255517 1.1531132e-06 4.3149435e-06 4.3551908e-06 -5.2107946e-06 -0.0065255517 0 13079900 -0.0065255574 -0.0065255574 1.1232415e-06 4.2160534e-06 4.2554429e-06 -5.1017719e-06 -0.0065255574 0 13080000 -0.0065255631 -0.0065255631 1.0942029e-06 4.120414e-06 4.158974e-06 -4.9967793e-06 -0.0065255631 0 13080100 -0.0065255687 -0.0065255687 1.0659785e-06 4.0279036e-06 4.0656612e-06 -4.8956294e-06 -0.0065255687 0 13080200 -0.0065255742 -0.0065255742 1.0385491e-06 3.9384054e-06 3.9753868e-06 -4.7981447e-06 -0.0065255742 0 13080300 -0.0065255796 -0.0065255796 1.0118957e-06 3.8518073e-06 3.8880376e-06 -4.7041577e-06 -0.0065255796 0 13080400 -0.006525585 -0.006525585 9.8599916e-07 3.7680018e-06 3.8035051e-06 -4.6135093e-06 -0.006525585 0 13080500 -0.0065255903 -0.0065255903 9.608404e-07 3.6868855e-06 3.7216851e-06 -4.5260495e-06 -0.0065255903 0 13080600 -0.0065255956 -0.0065255956 9.364006e-07 3.6083596e-06 3.6424778e-06 -4.4416355e-06 -0.0065255956 0 13080700 -0.0065256008 -0.0065256008 9.1266104e-07 3.5323286e-06 3.565787e-06 -4.3601325e-06 -0.0065256008 0 13080800 -0.0065256059 -0.0065256059 8.8960322e-07 3.4587014e-06 3.4915207e-06 -4.2814125e-06 -0.0065256059 0 13080900 -0.006525611 -0.006525611 8.6720887e-07 3.3873902e-06 3.4195904e-06 -4.205354e-06 -0.006525611 0 13081000 -0.006525616 -0.006525616 8.4545997e-07 3.3183108e-06 3.349911e-06 -4.1318419e-06 -0.006525616 0 13081100 -0.006525621 -0.006525621 8.243388e-07 3.2513822e-06 3.282401e-06 -4.0607667e-06 -0.006525621 0 13081200 -0.0065256259 -0.0065256259 8.0382792e-07 3.1865266e-06 3.2169818e-06 -3.9920247e-06 -0.0065256259 0 13081300 -0.0065256308 -0.0065256308 7.8391021e-07 3.1236695e-06 3.1535783e-06 -3.9255172e-06 -0.0065256308 0 13081400 -0.0065256357 -0.0065256357 7.6456889e-07 3.0627391e-06 3.092118e-06 -3.8611504e-06 -0.0065256357 0 13081500 -0.0065256405 -0.0065256405 7.4578749e-07 3.0036663e-06 3.0325313e-06 -3.7988352e-06 -0.0065256405 0 13081600 -0.0065256452 -0.0065256452 7.275499e-07 2.946385e-06 2.9747515e-06 -3.7384867e-06 -0.0065256452 0 13081700 -0.0065256499 -0.0065256499 7.0984038e-07 2.8908314e-06 2.9187142e-06 -3.6800244e-06 -0.0065256499 0 13081800 -0.0065256546 -0.0065256546 6.9264353e-07 2.8369444e-06 2.8643577e-06 -3.6233715e-06 -0.0065256546 0 13081900 -0.0065256593 -0.0065256593 6.759443e-07 2.784665e-06 2.8116228e-06 -3.5684549e-06 -0.0065256593 0 13082000 -0.0065256638 -0.0065256638 6.5972801e-07 2.7339368e-06 2.7604521e-06 -3.5152049e-06 -0.0065256638 0 13082100 -0.0065256684 -0.0065256684 6.4398035e-07 2.6847052e-06 2.710791e-06 -3.4635552e-06 -0.0065256684 0 13082200 -0.0065256729 -0.0065256729 6.2868734e-07 2.6369179e-06 2.6625866e-06 -3.4134425e-06 -0.0065256729 0 13082300 -0.0065256774 -0.0065256774 6.1383542e-07 2.5905247e-06 2.6157882e-06 -3.3648067e-06 -0.0065256774 0 13082400 -0.0065256819 -0.0065256819 5.9941131e-07 2.5454771e-06 2.5703469e-06 -3.3175901e-06 -0.0065256819 0 13082500 -0.0065256863 -0.0065256863 5.8540215e-07 2.5017286e-06 2.5262158e-06 -3.2717379e-06 -0.0065256863 0 13082600 -0.0065256907 -0.0065256907 5.717954e-07 2.4592343e-06 2.4833497e-06 -3.2271978e-06 -0.0065256907 0 13082700 -0.006525695 -0.006525695 5.5857885e-07 2.4179511e-06 2.4417051e-06 -3.1839197e-06 -0.006525695 0 13082800 -0.0065256994 -0.0065256994 5.4574065e-07 2.3778377e-06 2.4012402e-06 -3.141856e-06 -0.0065256994 0 13082900 -0.0065257037 -0.0065257037 5.3326928e-07 2.338854e-06 2.3619148e-06 -3.1009609e-06 -0.0065257037 0 13083000 -0.0065257079 -0.0065257079 5.2115355e-07 2.3009616e-06 2.32369e-06 -3.061191e-06 -0.0065257079 0 13083100 -0.0065257122 -0.0065257122 5.0938259e-07 2.2641237e-06 2.2865286e-06 -3.0225044e-06 -0.0065257122 0 13083200 -0.0065257164 -0.0065257164 4.9794585e-07 2.2283044e-06 2.2503946e-06 -2.9848615e-06 -0.0065257164 0 13083300 -0.0065257205 -0.0065257205 4.8683309e-07 2.1934697e-06 2.2152536e-06 -2.948224e-06 -0.0065257205 0 13083400 -0.0065257247 -0.0065257247 4.7603436e-07 2.1595864e-06 2.1810722e-06 -2.9125556e-06 -0.0065257247 0 13083500 -0.0065257288 -0.0065257288 4.6554001e-07 2.1266229e-06 2.1478184e-06 -2.8778212e-06 -0.0065257288 0 13083600 -0.0065257329 -0.0065257329 4.5534071e-07 2.0945484e-06 2.1154613e-06 -2.8439875e-06 -0.0065257329 0 13083700 -0.006525737 -0.006525737 4.4542738e-07 2.0633336e-06 2.0839711e-06 -2.8110226e-06 -0.006525737 0 13083800 -0.0065257411 -0.0065257411 4.3579122e-07 2.03295e-06 2.0533193e-06 -2.7788956e-06 -0.0065257411 0 13083900 -0.0065257451 -0.0065257451 4.2642371e-07 2.0033702e-06 2.0234783e-06 -2.7475774e-06 -0.0065257451 0 13084000 -0.0065257491 -0.0065257491 4.1731658e-07 1.974568e-06 1.9944214e-06 -2.7170396e-06 -0.0065257491 0 13084100 -0.0065257531 -0.0065257531 4.0846182e-07 1.9465178e-06 1.9661231e-06 -2.6872555e-06 -0.0065257531 0 13084200 -0.006525757 -0.006525757 3.9985168e-07 1.9191954e-06 1.9385587e-06 -2.658199e-06 -0.006525757 0 13084300 -0.0065257609 -0.0065257609 3.9147863e-07 1.892577e-06 1.9117043e-06 -2.6298454e-06 -0.0065257609 0 13084400 -0.0065257649 -0.0065257649 3.8333538e-07 1.8666399e-06 1.8855371e-06 -2.6021708e-06 -0.0065257649 0 13084500 -0.0065257687 -0.0065257687 3.754149e-07 1.8413622e-06 1.860035e-06 -2.5751524e-06 -0.0065257687 0 13084600 -0.0065257726 -0.0065257726 3.6771034e-07 1.8167228e-06 1.8351766e-06 -2.5487684e-06 -0.0065257726 0 13084700 -0.0065257764 -0.0065257764 3.6021508e-07 1.7927013e-06 1.8109414e-06 -2.5229975e-06 -0.0065257764 0 13084800 -0.0065257803 -0.0065257803 3.5292271e-07 1.7692781e-06 1.7873097e-06 -2.4978196e-06 -0.0065257803 0 13084900 -0.0065257841 -0.0065257841 3.4582703e-07 1.7464342e-06 1.7642622e-06 -2.4732154e-06 -0.0065257841 0 13085000 -0.0065257878 -0.0065257878 3.3892203e-07 1.7241514e-06 1.7417807e-06 -2.449166e-06 -0.0065257878 0 13085100 -0.0065257916 -0.0065257916 3.3220189e-07 1.7024121e-06 1.7198472e-06 -2.4256536e-06 -0.0065257916 0 13085200 -0.0065257953 -0.0065257953 3.2566097e-07 1.6811991e-06 1.6984448e-06 -2.402661e-06 -0.0065257953 0 13085300 -0.0065257991 -0.0065257991 3.1929384e-07 1.6604963e-06 1.6775567e-06 -2.3801715e-06 -0.0065257991 0 13085400 -0.0065258028 -0.0065258028 3.1309519e-07 1.6402877e-06 1.6571671e-06 -2.3581692e-06 -0.0065258028 0 13085500 -0.0065258064 -0.0065258064 3.0705994e-07 1.620558e-06 1.6372607e-06 -2.3366389e-06 -0.0065258064 0 13085600 -0.0065258101 -0.0065258101 3.0118312e-07 1.6012926e-06 1.6178224e-06 -2.3155657e-06 -0.0065258101 0 13085700 -0.0065258138 -0.0065258138 2.9545995e-07 1.5824772e-06 1.598838e-06 -2.2949354e-06 -0.0065258138 0 13085800 -0.0065258174 -0.0065258174 2.898858e-07 1.5640981e-06 1.5802937e-06 -2.2747344e-06 -0.0065258174 0 13085900 -0.006525821 -0.006525821 2.8445618e-07 1.546142e-06 1.5621761e-06 -2.2549495e-06 -0.006525821 0 13086000 -0.0065258246 -0.0065258246 2.7916675e-07 1.5285961e-06 1.5444722e-06 -2.2355681e-06 -0.0065258246 0 13086100 -0.0065258281 -0.0065258281 2.740133e-07 1.5114482e-06 1.5271696e-06 -2.216578e-06 -0.0065258281 0 13086200 -0.0065258317 -0.0065258317 2.6899178e-07 1.4946862e-06 1.5102564e-06 -2.1979673e-06 -0.0065258317 0 13086300 -0.0065258352 -0.0065258352 2.6409822e-07 1.4782987e-06 1.4937208e-06 -2.1797249e-06 -0.0065258352 0 13086400 -0.0065258387 -0.0065258387 2.5932885e-07 1.4622745e-06 1.4775517e-06 -2.1618397e-06 -0.0065258387 0 13086500 -0.0065258422 -0.0065258422 2.5467996e-07 1.4466029e-06 1.4617382e-06 -2.1443013e-06 -0.0065258422 0 13086600 -0.0065258457 -0.0065258457 2.5014796e-07 1.4312735e-06 1.4462699e-06 -2.1270995e-06 -0.0065258457 0 13086700 -0.0065258492 -0.0065258492 2.4572944e-07 1.4162763e-06 1.4311366e-06 -2.1102246e-06 -0.0065258492 0 13086800 -0.0065258526 -0.0065258526 2.41421e-07 1.4016015e-06 1.4163286e-06 -2.093667e-06 -0.0065258526 0 13086900 -0.0065258561 -0.0065258561 2.3721945e-07 1.3872398e-06 1.4018364e-06 -2.0774178e-06 -0.0065258561 0 13087000 -0.0065258595 -0.0065258595 2.3312163e-07 1.3731822e-06 1.3876509e-06 -2.0614682e-06 -0.0065258595 0 13087100 -0.0065258629 -0.0065258629 2.291245e-07 1.3594199e-06 1.3737632e-06 -2.0458096e-06 -0.0065258629 0 13087200 -0.0065258663 -0.0065258663 2.2522515e-07 1.3459445e-06 1.3601649e-06 -2.0304339e-06 -0.0065258663 0 13087300 -0.0065258697 -0.0065258697 2.2142071e-07 1.3327477e-06 1.3468477e-06 -2.0153333e-06 -0.0065258697 0 13087400 -0.006525873 -0.006525873 2.1770843e-07 1.3198217e-06 1.3338036e-06 -2.0005e-06 -0.006525873 0 13087500 -0.0065258764 -0.0065258764 2.1408565e-07 1.3071589e-06 1.3210249e-06 -1.9859268e-06 -0.0065258764 0 13087600 -0.0065258797 -0.0065258797 2.1054979e-07 1.2947517e-06 1.3085041e-06 -1.9716065e-06 -0.0065258797 0 13087700 -0.006525883 -0.006525883 2.0709835e-07 1.2825932e-06 1.2962341e-06 -1.9575323e-06 -0.006525883 0 13087800 -0.0065258863 -0.0065258863 2.0372891e-07 1.2706763e-06 1.2842079e-06 -1.9436975e-06 -0.0065258863 0 13087900 -0.0065258896 -0.0065258896 2.0043911e-07 1.2589944e-06 1.2724187e-06 -1.9300957e-06 -0.0065258896 0 13088000 -0.0065258928 -0.0065258928 1.9722671e-07 1.247541e-06 1.2608599e-06 -1.9167208e-06 -0.0065258928 0 13088100 -0.0065258961 -0.0065258961 1.940895e-07 1.2363098e-06 1.2495254e-06 -1.9035667e-06 -0.0065258961 0 13088200 -0.0065258993 -0.0065258993 1.9102534e-07 1.2252949e-06 1.2384089e-06 -1.8906277e-06 -0.0065258993 0 13088300 -0.0065259026 -0.0065259026 1.8803219e-07 1.2144902e-06 1.2275046e-06 -1.8778982e-06 -0.0065259026 0 13088400 -0.0065259058 -0.0065259058 1.8510803e-07 1.2038901e-06 1.2168066e-06 -1.8653727e-06 -0.0065259058 0 13088500 -0.006525909 -0.006525909 1.8225095e-07 1.1934892e-06 1.2063096e-06 -1.853046e-06 -0.006525909 0 13088600 -0.0065259121 -0.0065259121 1.7945906e-07 1.1832822e-06 1.196008e-06 -1.840913e-06 -0.0065259121 0 13088635 -0.0065259133 -0.0065259133 1.7849696e-07 1.1797545e-06 1.1924477e-06 -1.8367113e-06 -0.0065259133 0 Loop time of 43.8197 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652547507939 -0.00652591322116 -0.00652591325287 Force two-norm initial, final = 2.18821e-05 5.63103e-06 Force max component initial, final = 2.00077e-05 1.07611e-06 Final line search alpha, max atom move = 1 1.07611e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.507 | 39.507 | 39.507 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1215 | 1.1215 | 1.1215 | 0.0 | 2.56 Output | 0.0034764 | 0.0034764 | 0.0034764 | 0.0 | 0.01 Modify | 0.047558 | 0.047558 | 0.047558 | 0.0 | 0.11 Other | | 3.14 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13088635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13088635 -0.0065249986 -0.0065249986 0.0013842976 -0.00024812126 0.00016496456 0.0042360496 -0.0065249986 0 13088700 -0.0065250021 -0.0065250021 1.1697757e-06 -9.5497356e-06 -5.1841638e-07 1.3577479e-05 -0.0065250021 0 13088800 -0.0065250063 -0.0065250063 9.5195278e-07 3.3639203e-06 3.3179307e-06 -3.8259927e-06 -0.0065250063 0 13088900 -0.0065250104 -0.0065250104 9.271047e-07 3.3036675e-06 3.2343076e-06 -3.7566609e-06 -0.0065250104 0 13089000 -0.0065250145 -0.0065250145 9.0299374e-07 3.2301132e-06 3.1622381e-06 -3.6833701e-06 -0.0065250145 0 13089100 -0.0065250186 -0.0065250186 8.7957415e-07 3.1589002e-06 3.0925272e-06 -3.612705e-06 -0.0065250186 0 13089200 -0.0065250226 -0.0065250226 8.5682815e-07 3.0899775e-06 3.0250576e-06 -3.5445506e-06 -0.0065250226 0 13089300 -0.0065250266 -0.0065250266 8.3473805e-07 3.0232618e-06 2.9597478e-06 -3.4787954e-06 -0.0065250266 0 13089400 -0.0065250305 -0.0065250305 8.1328645e-07 2.9586733e-06 2.8965196e-06 -3.4153336e-06 -0.0065250305 0 13089500 -0.0065250344 -0.0065250344 7.9245614e-07 2.8961351e-06 2.8352981e-06 -3.3540647e-06 -0.0065250344 0 13089600 -0.0065250383 -0.0065250383 7.7223022e-07 2.8355735e-06 2.7760108e-06 -3.2948936e-06 -0.0065250383 0 13089700 -0.0065250421 -0.0065250421 7.5259199e-07 2.7769173e-06 2.7185884e-06 -3.2377297e-06 -0.0065250421 0 13089800 -0.0065250459 -0.0065250459 7.3352511e-07 2.7200983e-06 2.6629641e-06 -3.1824871e-06 -0.0065250459 0 13089900 -0.0065250496 -0.0065250496 7.1501352e-07 2.665051e-06 2.6090738e-06 -3.1290842e-06 -0.0065250496 0 13090000 -0.0065250534 -0.0065250534 6.9704147e-07 2.6117122e-06 2.5568556e-06 -3.0774433e-06 -0.0065250534 0 13090100 -0.0065250571 -0.0065250571 6.7959354e-07 2.5600211e-06 2.5062502e-06 -3.0274907e-06 -0.0065250571 0 13090200 -0.0065250607 -0.0065250607 6.6265461e-07 2.5099195e-06 2.4572005e-06 -2.9791562e-06 -0.0065250607 0 13090300 -0.0065250644 -0.0065250644 6.4620996e-07 2.4613512e-06 2.4096516e-06 -2.9323729e-06 -0.0065250644 0 13090400 -0.006525068 -0.006525068 6.3024513e-07 2.4142621e-06 2.3635505e-06 -2.8870773e-06 -0.006525068 0 13090500 -0.0065250715 -0.0065250715 6.1474606e-07 2.3686004e-06 2.3188466e-06 -2.8432088e-06 -0.0065250715 0 13090600 -0.0065250751 -0.0065250751 5.9969897e-07 2.3243159e-06 2.2754908e-06 -2.8007097e-06 -0.0065250751 0 13090700 -0.0065250786 -0.0065250786 5.8509049e-07 2.2813606e-06 2.233436e-06 -2.7595251e-06 -0.0065250786 0 13090800 -0.0065250821 -0.0065250821 5.7090755e-07 2.2396881e-06 2.1926371e-06 -2.7196026e-06 -0.0065250821 0 13090900 -0.0065250856 -0.0065250856 5.571374e-07 2.1992541e-06 2.1530503e-06 -2.6808922e-06 -0.0065250856 0 13091000 -0.0065250891 -0.0065250891 5.4376765e-07 2.1600154e-06 2.1146337e-06 -2.6433462e-06 -0.0065250891 0 13091100 -0.0065250925 -0.0065250925 5.3078624e-07 2.1219309e-06 2.077347e-06 -2.6069192e-06 -0.0065250925 0 13091200 -0.0065250959 -0.0065250959 5.1818143e-07 2.0849609e-06 2.0411511e-06 -2.5715677e-06 -0.0065250959 0 13091300 -0.0065250993 -0.0065250993 5.059418e-07 2.049067e-06 2.0060088e-06 -2.5372504e-06 -0.0065250993 0 13091400 -0.0065251027 -0.0065251027 4.9405624e-07 2.0142125e-06 1.9718839e-06 -2.5039277e-06 -0.0065251027 0 13091500 -0.006525106 -0.006525106 4.8251398e-07 1.9803618e-06 1.9387418e-06 -2.4715617e-06 -0.006525106 0 13091600 -0.0065251094 -0.0065251094 4.7130451e-07 1.9474808e-06 1.906549e-06 -2.4401163e-06 -0.0065251094 0 13091700 -0.0065251127 -0.0065251127 4.6041768e-07 1.9155367e-06 1.8752732e-06 -2.4095569e-06 -0.0065251127 0 13091800 -0.006525116 -0.006525116 4.4984359e-07 1.8844977e-06 1.8448837e-06 -2.3798506e-06 -0.006525116 0 13091900 -0.0065251193 -0.0065251193 4.3957265e-07 1.8543333e-06 1.8153503e-06 -2.3509656e-06 -0.0065251193 0 13092000 -0.0065251225 -0.0065251225 4.2959553e-07 1.8250141e-06 1.7866444e-06 -2.3228719e-06 -0.0065251225 0 13092100 -0.0065251258 -0.0065251258 4.1990321e-07 1.7965118e-06 1.7587383e-06 -2.2955405e-06 -0.0065251258 0 13092200 -0.006525129 -0.006525129 4.1048692e-07 1.7687992e-06 1.7316052e-06 -2.2689437e-06 -0.006525129 0 13092300 -0.0065251322 -0.0065251322 4.0133815e-07 1.7418498e-06 1.7052195e-06 -2.2430549e-06 -0.0065251322 0 13092400 -0.0065251354 -0.0065251354 3.9244866e-07 1.7156385e-06 1.6795562e-06 -2.2178487e-06 -0.0065251354 0 13092500 -0.0065251385 -0.0065251385 3.8381046e-07 1.6901407e-06 1.6545916e-06 -2.1933009e-06 -0.0065251385 0 13092600 -0.0065251417 -0.0065251417 3.754158e-07 1.665333e-06 1.6303025e-06 -2.1693881e-06 -0.0065251417 0 13092700 -0.0065251448 -0.0065251448 3.6725715e-07 1.6411926e-06 1.6066668e-06 -2.1460879e-06 -0.0065251448 0 13092800 -0.006525148 -0.006525148 3.5932725e-07 1.6176977e-06 1.5836631e-06 -2.123379e-06 -0.006525148 0 13092900 -0.0065251511 -0.0065251511 3.5161904e-07 1.5948271e-06 1.5612707e-06 -2.1012407e-06 -0.0065251511 0 13093000 -0.0065251542 -0.0065251542 3.4412568e-07 1.5725607e-06 1.5394698e-06 -2.0796534e-06 -0.0065251542 0 13093100 -0.0065251572 -0.0065251572 3.3684057e-07 1.5508787e-06 1.518241e-06 -2.058598e-06 -0.0065251572 0 13093200 -0.0065251603 -0.0065251603 3.2975725e-07 1.5297623e-06 1.4975661e-06 -2.0380566e-06 -0.0065251603 0 13093300 -0.0065251634 -0.0065251634 3.2286955e-07 1.5091932e-06 1.477427e-06 -2.0180116e-06 -0.0065251634 0 13093400 -0.0065251664 -0.0065251664 3.1617144e-07 1.4891539e-06 1.4578067e-06 -1.9984463e-06 -0.0065251664 0 13093500 -0.0065251694 -0.0065251694 3.0965709e-07 1.4696275e-06 1.4386884e-06 -1.9793446e-06 -0.0065251694 0 13093600 -0.0065251724 -0.0065251724 3.0332087e-07 1.4505975e-06 1.4200562e-06 -1.9606911e-06 -0.0065251724 0 13093700 -0.0065251754 -0.0065251754 2.9715728e-07 1.4320481e-06 1.4018947e-06 -1.942471e-06 -0.0065251754 0 13093800 -0.0065251784 -0.0065251784 2.9116107e-07 1.4139642e-06 1.3841889e-06 -1.9246699e-06 -0.0065251784 0 13093900 -0.0065251814 -0.0065251814 2.8532711e-07 1.3963311e-06 1.3669245e-06 -1.9072743e-06 -0.0065251814 0 13094000 -0.0065251843 -0.0065251843 2.7965043e-07 1.3791346e-06 1.3500876e-06 -1.8902709e-06 -0.0065251843 0 13094100 -0.0065251873 -0.0065251873 2.7412622e-07 1.362361e-06 1.3336647e-06 -1.873647e-06 -0.0065251873 0 13094200 -0.0065251902 -0.0065251902 2.6874984e-07 1.3459971e-06 1.317643e-06 -1.8573906e-06 -0.0065251902 0 13094300 -0.0065251931 -0.0065251931 2.635168e-07 1.3300302e-06 1.30201e-06 -1.8414897e-06 -0.0065251931 0 13094400 -0.006525196 -0.006525196 2.5842275e-07 1.3144479e-06 1.2867536e-06 -1.8259333e-06 -0.006525196 0 13094500 -0.0065251989 -0.0065251989 2.5346345e-07 1.2992384e-06 1.2718622e-06 -1.8107103e-06 -0.0065251989 0 13094600 -0.0065252018 -0.0065252018 2.4863484e-07 1.2843903e-06 1.2573247e-06 -1.7958104e-06 -0.0065252018 0 13094700 -0.0065252047 -0.0065252047 2.4393295e-07 1.2698924e-06 1.2431301e-06 -1.7812235e-06 -0.0065252047 0 13094800 -0.0065252075 -0.0065252075 2.3935398e-07 1.255734e-06 1.2292679e-06 -1.76694e-06 -0.0065252075 0 13094900 -0.0065252104 -0.0065252104 2.3489422e-07 1.2419049e-06 1.2157282e-06 -1.7529504e-06 -0.0065252104 0 13095000 -0.0065252132 -0.0065252132 2.3055007e-07 1.228395e-06 1.202501e-06 -1.7392458e-06 -0.0065252132 0 13095100 -0.006525216 -0.006525216 2.2631808e-07 1.2151948e-06 1.189577e-06 -1.7258176e-06 -0.006525216 0 13095200 -0.0065252188 -0.0065252188 2.2219489e-07 1.2022949e-06 1.1769471e-06 -1.7126573e-06 -0.0065252188 0 13095300 -0.0065252216 -0.0065252216 2.1817726e-07 1.1896863e-06 1.1646025e-06 -1.699757e-06 -0.0065252216 0 13095400 -0.0065252244 -0.0065252244 2.1426203e-07 1.1773604e-06 1.1525346e-06 -1.687109e-06 -0.0065252244 0 13095500 -0.0065252272 -0.0065252272 2.1044616e-07 1.1653087e-06 1.1407353e-06 -1.6747056e-06 -0.0065252272 0 13095600 -0.0065252299 -0.0065252299 2.067267e-07 1.1535232e-06 1.1291966e-06 -1.6625397e-06 -0.0065252299 0 13095700 -0.0065252327 -0.0065252327 2.031008e-07 1.141996e-06 1.1179108e-06 -1.6506044e-06 -0.0065252327 0 13095800 -0.0065252354 -0.0065252354 1.9956571e-07 1.1307195e-06 1.1068706e-06 -1.638893e-06 -0.0065252354 0 13095900 -0.0065252382 -0.0065252382 1.9611874e-07 1.1196865e-06 1.0960686e-06 -1.6273989e-06 -0.0065252382 0 13096000 -0.0065252409 -0.0065252409 1.9275732e-07 1.1088898e-06 1.0854981e-06 -1.616116e-06 -0.0065252409 0 13096100 -0.0065252436 -0.0065252436 1.8947892e-07 1.0983225e-06 1.0751523e-06 -1.6050381e-06 -0.0065252436 0 13096200 -0.0065252463 -0.0065252463 1.8628113e-07 1.0879782e-06 1.0650248e-06 -1.5941596e-06 -0.0065252463 0 13096300 -0.006525249 -0.006525249 1.831616e-07 1.0778503e-06 1.0551092e-06 -1.5834747e-06 -0.006525249 0 13096400 -0.0065252517 -0.0065252517 1.8011805e-07 1.0679327e-06 1.0453996e-06 -1.5729781e-06 -0.0065252517 0 13096500 -0.0065252544 -0.0065252544 1.7714829e-07 1.0582194e-06 1.0358899e-06 -1.5626645e-06 -0.0065252544 0 13096600 -0.006525257 -0.006525257 1.7425019e-07 1.0487046e-06 1.0265747e-06 -1.5525288e-06 -0.006525257 0 13096700 -0.0065252597 -0.0065252597 1.7142166e-07 1.0393828e-06 1.0174484e-06 -1.5425662e-06 -0.0065252597 0 13096800 -0.0065252623 -0.0065252623 1.6866073e-07 1.0302484e-06 1.0085057e-06 -1.5327719e-06 -0.0065252623 0 13096900 -0.0065252649 -0.0065252649 1.6596545e-07 1.0212963e-06 9.9974139e-07 -1.5231413e-06 -0.0065252649 0 13097000 -0.0065252676 -0.0065252676 1.6333394e-07 1.0125214e-06 9.9115063e-07 -1.5136702e-06 -0.0065252676 0 13097100 -0.0065252702 -0.0065252702 1.607644e-07 1.0039187e-06 9.8272855e-07 -1.5043541e-06 -0.0065252702 0 13097200 -0.0065252728 -0.0065252728 1.5825506e-07 9.954836e-07 9.7447052e-07 -1.4951889e-06 -0.0065252728 0 13097300 -0.0065252754 -0.0065252754 1.5580422e-07 9.872114e-07 9.6637203e-07 -1.4861708e-06 -0.0065252754 0 13097400 -0.006525278 -0.006525278 1.5341023e-07 9.7909769e-07 9.5842873e-07 -1.4772957e-06 -0.006525278 0 13097500 -0.0065252805 -0.0065252805 1.510715e-07 9.7113816e-07 9.506364e-07 -1.4685601e-06 -0.0065252805 0 13097600 -0.0065252831 -0.0065252831 1.4878646e-07 9.6332861e-07 9.4299093e-07 -1.4599602e-06 -0.0065252831 0 13097700 -0.0065252857 -0.0065252857 1.4655363e-07 9.5566504e-07 9.354884e-07 -1.4514926e-06 -0.0065252857 0 13097800 -0.0065252882 -0.0065252882 1.4437155e-07 9.481435e-07 9.2812497e-07 -1.4431538e-06 -0.0065252882 0 13097900 -0.0065252907 -0.0065252907 1.422388e-07 9.4076024e-07 9.2089691e-07 -1.4349407e-06 -0.0065252907 0 13098000 -0.0065252933 -0.0065252933 1.4015404e-07 9.3351158e-07 9.1380067e-07 -1.4268501e-06 -0.0065252933 0 13098100 -0.0065252958 -0.0065252958 1.3811593e-07 9.2639395e-07 9.0683274e-07 -1.4188789e-06 -0.0065252958 0 13098200 -0.0065252983 -0.0065252983 1.3612319e-07 9.194039e-07 8.9998974e-07 -1.4110241e-06 -0.0065252983 0 13098300 -0.0065253008 -0.0065253008 1.3417458e-07 9.1253815e-07 8.9326843e-07 -1.4032828e-06 -0.0065253008 0 13098400 -0.0065253033 -0.0065253033 1.322689e-07 9.0579341e-07 8.8666562e-07 -1.3956523e-06 -0.0065253033 0 13098500 -0.0065253058 -0.0065253058 1.3040498e-07 8.9916657e-07 8.8017827e-07 -1.3881299e-06 -0.0065253058 0 13098600 -0.0065253083 -0.0065253083 1.2858169e-07 8.926546e-07 8.738034e-07 -1.3807129e-06 -0.0065253083 0 13098635 -0.0065253091 -0.0065253091 1.2795293e-07 8.90402e-07 8.7159823e-07 -1.3781414e-06 -0.0065253091 0 Loop time of 43.791 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652499860611 -0.00652530911577 -0.00652530914048 Force two-norm initial, final = 1.3025e-05 4.97079e-06 Force max component initial, final = 1.12325e-05 9.07016e-07 Final line search alpha, max atom move = 1 9.07016e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.49 | 39.49 | 39.49 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2114 | 1.2114 | 1.2114 | 0.0 | 2.77 Output | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.05 Modify | 0.010855 | 0.010855 | 0.010855 | 0.0 | 0.02 Other | | 3.059 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13098635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13098635 -0.0065251288 -0.0065251288 0.00027512592 -0.00011878597 2.8111975e-05 0.00091605175 -0.0065251288 0 13098700 -0.0065251305 -0.0065251305 3.5150963e-07 -2.1621826e-06 1.0123383e-06 2.2043733e-06 -0.0065251305 0 13098800 -0.0065251331 -0.0065251331 3.0505289e-07 1.3405329e-06 1.311046e-06 -1.7364203e-06 -0.0065251331 0 13098900 -0.0065251356 -0.0065251356 2.9813156e-07 1.3261318e-06 1.2883767e-06 -1.7201139e-06 -0.0065251356 0 13099000 -0.0065251382 -0.0065251382 2.9141791e-07 1.3071199e-06 1.2698696e-06 -1.7027358e-06 -0.0065251382 0 13099100 -0.0065251407 -0.0065251407 2.8489961e-07 1.2886222e-06 1.2518861e-06 -1.6858095e-06 -0.0065251407 0 13099200 -0.0065251433 -0.0065251433 2.7857049e-07 1.2706334e-06 1.2343976e-06 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-9.8823196e-07 -0.0065253417 0 13108400 -0.0065253436 -0.0065253436 6.5835707e-08 5.9976386e-07 5.8234196e-07 -9.845987e-07 -0.0065253436 0 13108500 -0.0065253455 -0.0065253455 6.5168956e-08 5.9692363e-07 5.7958298e-07 -9.8099975e-07 -0.0065253455 0 13108600 -0.0065253473 -0.0065253473 6.4514395e-08 5.9411903e-07 5.7685863e-07 -9.7743447e-07 -0.0065253473 0 13108635 -0.006525348 -0.006525348 6.4288135e-08 5.931457e-07 5.7591316e-07 -9.7619446e-07 -0.006525348 0 Loop time of 43.9578 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652512878863 -0.00652534797846 -0.00652534799727 Force two-norm initial, final = 5.65073e-06 4.33755e-06 Force max component initial, final = 2.42931e-06 7.49272e-07 Final line search alpha, max atom move = 1 7.49272e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1542 | 1.1542 | 1.1542 | 0.0 | 2.63 Output | 0.023851 | 0.023851 | 0.023851 | 0.0 | 0.05 Modify | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.12 Other | | 3.058 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13108635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13108635 -0.0065257639 -0.0065257639 -0.00063860491 0.00024386113 -6.507529e-06 -0.0021531683 -0.0065257639 0 13108700 -0.0065257653 -0.0065257653 -4.853562e-07 6.8501477e-06 1.3263418e-06 -9.632558e-06 -0.0065257653 0 13108800 -0.0065257672 -0.0065257672 -3.8244765e-07 -4.4425592e-07 -4.5485076e-07 -2.4823625e-07 -0.0065257672 0 13108900 -0.006525769 -0.006525769 -3.7009354e-07 -4.2762645e-07 -4.2327576e-07 -2.5937842e-07 -0.006525769 0 13109000 -0.0065257708 -0.0065257708 -3.5817303e-07 -4.0244301e-07 -3.9832873e-07 -2.7374734e-07 -0.0065257708 0 13109100 -0.0065257726 -0.0065257726 -3.4665711e-07 -3.7808076e-07 -3.7423535e-07 -2.8765524e-07 -0.0065257726 0 13109200 -0.0065257745 -0.0065257745 -3.3553075e-07 -3.5453268e-07 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-1.5195492e-08 2.9040644e-07 2.8689604e-07 -6.2288896e-07 -0.0065259158 0 13118300 -0.0065259172 -0.0065259172 -1.450048e-08 2.9126691e-07 2.8774761e-07 -6.2251596e-07 -0.0065259172 0 13118400 -0.0065259186 -0.0065259186 -1.3824088e-08 2.9208731e-07 2.8855956e-07 -6.2211914e-07 -0.0065259186 0 13118500 -0.00652592 -0.00652592 -1.3165766e-08 2.928689e-07 2.8933311e-07 -6.2169931e-07 -0.00652592 0 13118600 -0.0065259214 -0.0065259214 -1.2525011e-08 2.9361282e-07 2.9006941e-07 -6.2125727e-07 -0.0065259214 0 13118635 -0.0065259219 -0.0065259219 -1.2304809e-08 2.938645e-07 2.9031853e-07 -6.2109746e-07 -0.0065259219 0 Loop time of 43.9185 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652576392855 -0.006525921855 -0.00652592186892 Force two-norm initial, final = 7.1826e-06 3.731e-06 Force max component initial, final = 5.71022e-06 6.47308e-07 Final line search alpha, max atom move = 1 6.47308e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.639 | 39.639 | 39.639 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88076 | 0.88076 | 0.88076 | 0.0 | 2.01 Output | 0.0034587 | 0.0034587 | 0.0034587 | 0.0 | 0.01 Modify | 0.051688 | 0.051688 | 0.051688 | 0.0 | 0.12 Other | | 3.344 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13118635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13118635 -0.0065269987 -0.0065269987 -0.0016537196 0.00031322382 -0.00014196738 -0.0051324151 -0.0065269987 0 13118700 -0.006527001 -0.006527001 -1.3778492e-06 1.3587784e-05 3.3096793e-06 -2.1031011e-05 -0.006527001 0 13118800 -0.0065270029 -0.0065270029 -1.1238579e-06 -2.0227091e-06 -2.105736e-06 7.568713e-07 -0.0065270029 0 13118900 -0.0065270048 -0.0065270048 -1.0908548e-06 -1.9786353e-06 -2.0316037e-06 7.3767457e-07 -0.0065270048 0 13119000 -0.0065270066 -0.0065270066 -1.0590088e-06 -1.918009e-06 -1.9692368e-06 7.1021943e-07 -0.0065270066 0 13119100 -0.0065270083 -0.0065270083 -1.0282458e-06 -1.8591721e-06 -1.9087865e-06 6.8322105e-07 -0.0065270083 0 13119200 -0.0065270101 -0.0065270101 -9.985235e-07 -1.8021072e-06 -1.8501565e-06 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-2.7646141e-08 -2.7045182e-08 -2.9547526e-07 -0.0065271177 0 13128200 -0.0065271187 -0.0065271187 -1.1442602e-07 -2.3076641e-08 -2.2353791e-08 -2.9784763e-07 -0.0065271187 0 13128300 -0.0065271197 -0.0065271197 -1.1218334e-07 -1.8621205e-08 -1.7779613e-08 -3.0014921e-07 -0.0065271197 0 13128400 -0.0065271207 -0.0065271207 -1.0999271e-07 -1.4276746e-08 -1.3319478e-08 -3.0238191e-07 -0.0065271207 0 13128500 -0.0065271217 -0.0065271217 -1.0785268e-07 -1.004024e-08 -8.9702758e-09 -3.0454753e-07 -0.0065271217 0 13128600 -0.0065271227 -0.0065271227 -1.057619e-07 -5.9087762e-09 -4.7290116e-09 -3.0664792e-07 -0.0065271227 0 13128635 -0.0065271231 -0.0065271231 -1.0504152e-07 -4.4870644e-09 -3.2695326e-09 -3.0736796e-07 -0.0065271231 0 Loop time of 43.9309 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652699871852 -0.00652712306515 -0.0065271230752 Force two-norm initial, final = 1.43336e-05 3.16929e-06 Force max component initial, final = 1.36106e-05 5.40998e-07 Final line search alpha, max atom move = 1 5.40998e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.481 | 39.481 | 39.481 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0106 | 1.0106 | 1.0106 | 0.0 | 2.30 Output | 0.0034618 | 0.0034618 | 0.0034618 | 0.0 | 0.01 Modify | 0.051631 | 0.051631 | 0.051631 | 0.0 | 0.12 Other | | 3.385 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13128635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13128635 -0.0065286044 -0.0065286044 -0.0022855135 0.0009308187 -3.6806907e-05 -0.0077505524 -0.0065286044 0 13128700 -0.0065286087 -0.0065286087 -2.2039252e-06 2.4402329e-05 2.2947986e-06 -3.3308903e-05 -0.0065286087 0 13128800 -0.0065286112 -0.0065286112 -1.8387286e-06 -3.2011014e-06 -3.5725517e-06 1.2574674e-06 -0.0065286112 0 13128900 -0.0065286137 -0.0065286137 -1.7863905e-06 -3.152063e-06 -3.4547156e-06 1.2476071e-06 -0.0065286137 0 13129000 -0.006528616 -0.006528616 -1.7359004e-06 -3.0683133e-06 -3.3627519e-06 1.2233639e-06 -0.006528616 0 13129100 -0.0065286183 -0.0065286183 -1.6871393e-06 -2.9868583e-06 -3.2734703e-06 1.1989106e-06 -0.0065286183 0 13129200 -0.0065286206 -0.0065286206 -1.6400375e-06 -2.9077132e-06 -3.1867138e-06 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-0.0065287178 0 13138200 -0.0065287186 -0.0065287186 -2.2327598e-07 -3.0564858e-07 -3.3210547e-07 -3.20739e-08 -0.0065287186 0 13138300 -0.0065287193 -0.0065287193 -2.1947546e-07 -2.9821846e-07 -3.23959e-07 -3.6248906e-08 -0.0065287193 0 13138400 -0.0065287201 -0.0065287201 -2.1575878e-07 -2.9095419e-07 -3.1599463e-07 -4.0327526e-08 -0.0065287201 0 13138500 -0.0065287208 -0.0065287208 -2.1212375e-07 -2.838515e-07 -3.0820764e-07 -4.4312118e-08 -0.0065287208 0 13138600 -0.0065287215 -0.0065287215 -2.085682e-07 -2.7690619e-07 -3.0059346e-07 -4.8204937e-08 -0.0065287215 0 13138635 -0.0065287218 -0.0065287218 -2.0734215e-07 -2.7451177e-07 -2.9796851e-07 -4.9546165e-08 -0.0065287218 0 Loop time of 43.8906 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065286043986 -0.00652872179595 -0.00652872180331 Force two-norm initial, final = 2.13359e-05 2.71274e-06 Force max component initial, final = 2.05508e-05 4.72592e-07 Final line search alpha, max atom move = 1 4.72592e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99026 | 0.99026 | 0.99026 | 0.0 | 2.26 Output | 0.0034456 | 0.0034456 | 0.0034456 | 0.0 | 0.01 Modify | 0.010855 | 0.010855 | 0.010855 | 0.0 | 0.02 Other | | 3.375 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13138635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13138635 -0.0065306915 -0.0065306915 -0.0030329445 0.0012066766 -3.0803697e-05 -0.010274707 -0.0065306915 0 13138700 -0.0065306985 -0.0065306985 -3.0446498e-06 3.253939e-05 3.3180052e-06 -4.4991344e-05 -0.0065306985 0 13138800 -0.0065307024 -0.0065307024 -2.5670883e-06 -4.0635255e-06 -4.9859567e-06 1.3482174e-06 -0.0065307024 0 13138900 -0.0065307061 -0.0065307061 -2.4955217e-06 -4.0120692e-06 -4.8349162e-06 1.3604202e-06 -0.0065307061 0 13139000 -0.0065307096 -0.0065307096 -2.4264949e-06 -3.9142516e-06 -4.7170651e-06 1.3518321e-06 -0.0065307096 0 13139100 -0.006530713 -0.006530713 -2.359845e-06 -3.8189625e-06 -4.602466e-06 1.3418935e-06 -0.006530713 0 13139200 -0.0065307163 -0.0065307163 -2.2954744e-06 -3.7262398e-06 -4.490927e-06 1.3307436e-06 -0.0065307163 0 13139300 -0.0065307194 -0.0065307194 -2.23329e-06 -3.6360109e-06 -4.3823626e-06 1.3185037e-06 -0.0065307194 0 13139400 -0.0065307225 -0.0065307225 -2.173203e-06 -3.5482049e-06 -4.2766901e-06 1.305286e-06 -0.0065307225 0 13139500 -0.0065307254 -0.0065307254 -2.1151291e-06 -3.4627532e-06 -4.173829e-06 1.2911949e-06 -0.0065307254 0 13139600 -0.0065307282 -0.0065307282 -2.0589878e-06 -3.379589e-06 -4.0737011e-06 1.2763267e-06 -0.0065307282 0 13139700 -0.0065307309 -0.0065307309 -2.0047026e-06 -3.2986478e-06 -3.9762306e-06 1.2607707e-06 -0.0065307309 0 13139800 -0.0065307335 -0.0065307335 -1.9522002e-06 -3.2198666e-06 -3.8813437e-06 1.2446098e-06 -0.0065307335 0 13139900 -0.006530736 -0.006530736 -1.9014109e-06 -3.1431845e-06 -3.7889685e-06 1.2279203e-06 -0.006530736 0 13140000 -0.0065307384 -0.0065307384 -1.8522682e-06 -3.0685422e-06 -3.6990354e-06 1.2107729e-06 -0.0065307384 0 13140100 -0.0065307408 -0.0065307408 -1.8047087e-06 -2.9958824e-06 -3.6114765e-06 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-2.3745315e-06 8.604976e-07 -0.0065307726 0 13142000 -0.006530774 -0.006530774 -1.1350457e-06 -1.9265468e-06 -2.3214452e-06 8.4285495e-07 -0.006530774 0 13142100 -0.0065307753 -0.0065307753 -1.1093354e-06 -1.8837047e-06 -2.2697144e-06 8.2541284e-07 -0.0065307753 0 13142200 -0.0065307766 -0.0065307766 -1.0843593e-06 -1.8419563e-06 -2.2193016e-06 8.0817988e-07 -0.0065307766 0 13142300 -0.0065307779 -0.0065307779 -1.0600929e-06 -1.8012716e-06 -2.1701707e-06 7.9116364e-07 -0.0065307779 0 13142400 -0.0065307791 -0.0065307791 -1.0365123e-06 -1.761621e-06 -2.1222865e-06 7.7437064e-07 -0.0065307791 0 13142500 -0.0065307803 -0.0065307803 -1.0135947e-06 -1.722976e-06 -2.0756147e-06 7.5780651e-07 -0.0065307803 0 13142600 -0.0065307815 -0.0065307815 -9.9131834e-07 -1.6853089e-06 -2.0301221e-06 7.4147603e-07 -0.0065307815 0 13142700 -0.0065307827 -0.0065307827 -9.6966202e-07 -1.6485928e-06 -1.9857765e-06 7.2538322e-07 -0.0065307827 0 13142800 -0.0065307838 -0.0065307838 -9.4860549e-07 -1.6128015e-06 -1.9425463e-06 7.0953131e-07 -0.0065307838 0 13142900 -0.006530785 -0.006530785 -9.2812922e-07 -1.5779095e-06 -1.9004011e-06 6.9392295e-07 -0.006530785 0 13143000 -0.0065307861 -0.0065307861 -9.0821445e-07 -1.5438922e-06 -1.8593112e-06 6.7856013e-07 -0.0065307861 0 13143100 -0.0065307872 -0.0065307872 -8.8884306e-07 -1.5107256e-06 -1.8192479e-06 6.634443e-07 -0.0065307872 0 13143200 -0.0065307882 -0.0065307882 -8.6999765e-07 -1.4783863e-06 -1.780183e-06 6.4857637e-07 -0.0065307882 0 13143300 -0.0065307893 -0.0065307893 -8.5166145e-07 -1.4468517e-06 -1.7420894e-06 6.3395683e-07 -0.0065307893 0 13143400 -0.0065307903 -0.0065307903 -8.3381829e-07 -1.4160999e-06 -1.7049407e-06 6.1958569e-07 -0.0065307903 0 13143500 -0.0065307913 -0.0065307913 -8.164526e-07 -1.3861093e-06 -1.6687111e-06 6.054626e-07 -0.0065307913 0 13143600 -0.0065307923 -0.0065307923 -7.9954937e-07 -1.3568593e-06 -1.6333756e-06 5.9158683e-07 -0.0065307923 0 13143700 -0.0065307933 -0.0065307933 -7.8309415e-07 -1.3283298e-06 -1.59891e-06 5.7795734e-07 -0.0065307933 0 13143800 -0.0065307942 -0.0065307942 -7.6707296e-07 -1.300501e-06 -1.5652907e-06 5.6457279e-07 -0.0065307942 0 13143900 -0.0065307952 -0.0065307952 -7.5147236e-07 -1.2733539e-06 -1.5324948e-06 5.5143158e-07 -0.0065307952 0 13144000 -0.0065307961 -0.0065307961 -7.3627939e-07 -1.2468701e-06 -1.5004999e-06 5.3853186e-07 -0.0065307961 0 13144100 -0.006530797 -0.006530797 -7.2148151e-07 -1.2210316e-06 -1.4692845e-06 5.2587154e-07 -0.006530797 0 13144200 -0.0065307979 -0.0065307979 -7.0706664e-07 -1.1958208e-06 -1.4388275e-06 5.1344838e-07 -0.0065307979 0 13144300 -0.0065307988 -0.0065307988 -6.9302313e-07 -1.1712209e-06 -1.4091084e-06 5.0125994e-07 -0.0065307988 0 13144400 -0.0065307997 -0.0065307997 -6.7933973e-07 -1.1472154e-06 -1.3801074e-06 4.8930361e-07 -0.0065307997 0 13144500 -0.0065308006 -0.0065308006 -6.6600555e-07 -1.1237881e-06 -1.3518052e-06 4.775767e-07 -0.0065308006 0 13144600 -0.0065308014 -0.0065308014 -6.5301012e-07 -1.1009236e-06 -1.3241831e-06 4.6607633e-07 -0.0065308014 0 13144700 -0.0065308023 -0.0065308023 -6.403433e-07 -1.0786068e-06 -1.2972227e-06 4.5479954e-07 -0.0065308023 0 13144800 -0.0065308031 -0.0065308031 -6.279953e-07 -1.0568229e-06 -1.2709063e-06 4.437433e-07 -0.0065308031 0 13144900 -0.0065308039 -0.0065308039 -6.1595665e-07 -1.0355577e-06 -1.2452168e-06 4.3290448e-07 -0.0065308039 0 13145000 -0.0065308048 -0.0065308048 -6.0421823e-07 -1.0147972e-06 -1.2201374e-06 4.2227987e-07 -0.0065308048 0 13145100 -0.0065308056 -0.0065308056 -5.927712e-07 -9.9452806e-07 -1.1956518e-06 4.1186624e-07 -0.0065308056 0 13145200 -0.0065308064 -0.0065308064 -5.81607e-07 -9.7473711e-07 -1.1717442e-06 4.0166028e-07 -0.0065308064 0 13145300 -0.0065308071 -0.0065308071 -5.7071742e-07 -9.5541164e-07 -1.1483993e-06 3.9165865e-07 -0.0065308071 0 13145400 -0.0065308079 -0.0065308079 -5.6009443e-07 -9.3653925e-07 -1.1256021e-06 3.8185801e-07 -0.0065308079 0 13145500 -0.0065308087 -0.0065308087 -5.4973035e-07 -9.1810796e-07 -1.1033381e-06 3.7225498e-07 -0.0065308087 0 13145600 -0.0065308095 -0.0065308095 -5.3961769e-07 -9.0010604e-07 -1.0815932e-06 3.6284615e-07 -0.0065308095 0 13145700 -0.0065308102 -0.0065308102 -5.2974925e-07 -8.8252218e-07 -1.0603537e-06 3.5362813e-07 -0.0065308102 0 13145800 -0.006530811 -0.006530811 -5.2011802e-07 -8.6534531e-07 -1.0396063e-06 3.4459751e-07 -0.006530811 0 13145900 -0.0065308117 -0.0065308117 -5.1071726e-07 -8.4856474e-07 -1.019338e-06 3.3575091e-07 -0.0065308117 0 13146000 -0.0065308124 -0.0065308124 -5.0154041e-07 -8.3217002e-07 -9.9953617e-07 3.2708495e-07 -0.0065308124 0 13146100 -0.0065308132 -0.0065308132 -4.9258116e-07 -8.1615103e-07 -9.8018868e-07 3.1859623e-07 -0.0065308132 0 13146200 -0.0065308139 -0.0065308139 -4.8383336e-07 -8.0049793e-07 -9.6128359e-07 3.1028144e-07 -0.0065308139 0 13146300 -0.0065308146 -0.0065308146 -4.7529108e-07 -7.8520113e-07 -9.4280933e-07 3.0213722e-07 -0.0065308146 0 13146400 -0.0065308153 -0.0065308153 -4.6694858e-07 -7.7025136e-07 -9.2475467e-07 2.9416029e-07 -0.0065308153 0 13146500 -0.006530816 -0.006530816 -4.5880028e-07 -7.5563956e-07 -9.0710868e-07 2.8634739e-07 -0.006530816 0 13146600 -0.0065308167 -0.0065308167 -4.5084083e-07 -7.4135695e-07 -8.8986076e-07 2.7869523e-07 -0.0065308167 0 13146700 -0.0065308174 -0.0065308174 -4.4306495e-07 -7.2739498e-07 -8.7300055e-07 2.7120068e-07 -0.0065308174 0 13146800 -0.0065308181 -0.0065308181 -4.3546764e-07 -7.1374537e-07 -8.5651806e-07 2.6386052e-07 -0.0065308181 0 13146900 -0.0065308187 -0.0065308187 -4.2804396e-07 -7.0040001e-07 -8.4040349e-07 2.5667163e-07 -0.0065308187 0 13147000 -0.0065308194 -0.0065308194 -4.2078918e-07 -6.8735109e-07 -8.2464738e-07 2.4963093e-07 -0.0065308194 0 13147100 -0.0065308201 -0.0065308201 -4.136987e-07 -6.7459097e-07 -8.0924049e-07 2.4273537e-07 -0.0065308201 0 13147200 -0.0065308207 -0.0065308207 -4.0676805e-07 -6.6211222e-07 -7.9417387e-07 2.3598196e-07 -0.0065308207 0 13147300 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13148200 -0.0065308271 -0.0065308271 -3.453637e-07 -5.5130934e-07 -6.6041882e-07 1.7563707e-07 -0.0065308271 0 13148300 -0.0065308277 -0.0065308277 -3.3993296e-07 -5.4149127e-07 -6.4856966e-07 1.7026205e-07 -0.0065308277 0 13148400 -0.0065308283 -0.0065308283 -3.34618e-07 -5.3188009e-07 -6.3697066e-07 1.6499675e-07 -0.0065308283 0 13148500 -0.0065308289 -0.0065308289 -3.2941582e-07 -5.2247062e-07 -6.2561559e-07 1.5983875e-07 -0.0065308289 0 13148600 -0.0065308295 -0.0065308295 -3.2432351e-07 -5.1325788e-07 -6.144984e-07 1.5478574e-07 -0.0065308295 0 13148635 -0.0065308297 -0.0065308297 -3.2256665e-07 -5.10079e-07 -6.1066249e-07 1.5304155e-07 -0.0065308297 0 Loop time of 43.7673 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653069146218 -0.00653082974202 -0.00653082974801 Force two-norm initial, final = 2.81581e-05 2.44693e-06 Force max component initial, final = 2.72385e-05 3.98223e-07 Final line search alpha, max atom move = 1 3.98223e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1746 | 1.1746 | 1.1746 | 0.0 | 2.68 Output | 0.0034683 | 0.0034683 | 0.0034683 | 0.0 | 0.01 Modify | 0.031243 | 0.031243 | 0.031243 | 0.0 | 0.07 Other | | 2.888 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13148635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13148635 -0.0065332653 -0.0065332653 -0.0037320825 0.0014125948 -8.5537326e-06 -0.012600289 -0.0065332653 0 13148700 -0.0065332758 -0.0065332758 -3.8457811e-06 3.9978704e-05 4.8774366e-06 -5.6393484e-05 -0.0065332758 0 13148800 -0.0065332816 -0.0065332816 -3.2697458e-06 -4.5276664e-06 -6.3340131e-06 1.0524423e-06 -0.0065332816 0 13148900 -0.006533287 -0.006533287 -3.1802531e-06 -4.4816313e-06 -6.1558892e-06 1.0967612e-06 -0.006533287 0 13149000 -0.0065332923 -0.0065332923 -3.0939429e-06 -4.3793597e-06 -6.0160966e-06 1.1136276e-06 -0.0065332923 0 13149100 -0.0065332973 -0.0065332973 -3.0106125e-06 -4.2795954e-06 -5.8799527e-06 1.1277107e-06 -0.0065332973 0 13149200 -0.0065333022 -0.0065333022 -2.9301379e-06 -4.1824006e-06 -5.7472426e-06 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-0.0065334497 -0.0065334497 -4.7625764e-07 -7.3645193e-07 -1.0076226e-06 3.1530156e-07 -0.0065334497 0 13158300 -0.0065334503 -0.0065334503 -4.6921001e-07 -7.2510943e-07 -9.9198475e-07 3.0946414e-07 -0.0065334503 0 13158400 -0.006533451 -0.006533451 -4.6230836e-07 -7.139961e-07 -9.7666378e-07 3.037348e-07 -0.006533451 0 13158500 -0.0065334516 -0.0065334516 -4.5554896e-07 -7.031064e-07 -9.6165202e-07 2.9811153e-07 -0.0065334516 0 13158600 -0.0065334522 -0.0065334522 -4.4892822e-07 -6.9243496e-07 -9.4694204e-07 2.9259234e-07 -0.0065334522 0 13158635 -0.0065334524 -0.0065334524 -4.4664306e-07 -6.8875055e-07 -9.4186349e-07 2.9068486e-07 -0.0065334524 0 Loop time of 43.8958 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653326525599 -0.00653345241659 -0.00653345242268 Force two-norm initial, final = 3.44902e-05 2.46821e-06 Force max component initial, final = 3.33949e-05 3.72579e-07 Final line search alpha, max atom move = 1 3.72579e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.645 | 39.645 | 39.645 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0586 | 1.0586 | 1.0586 | 0.0 | 2.41 Output | 0.0034428 | 0.0034428 | 0.0034428 | 0.0 | 0.01 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.29 Other | | 3.06 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13158635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13158635 -0.0065360998 -0.0065360998 -0.0040349639 0.0016697621 0.00027252207 -0.014047176 -0.0065360998 0 13158700 -0.0065361135 -0.0065361135 -4.4862199e-06 4.4372228e-05 7.3930406e-06 -6.5223928e-05 -0.0065361135 0 13158800 -0.0065361214 -0.0065361214 -3.8625614e-06 -4.5021959e-06 -7.518224e-06 4.3273569e-07 -0.0065361214 0 13158900 -0.006536129 -0.006536129 -3.7582554e-06 -4.4651377e-06 -7.3232576e-06 5.1362921e-07 -0.006536129 0 13159000 -0.0065361363 -0.0065361363 -3.6576696e-06 -4.3681255e-06 -7.1662745e-06 5.6139109e-07 -0.0065361363 0 13159100 -0.0065361432 -0.0065361432 -3.5605703e-06 -4.2734096e-06 -7.0131752e-06 6.0487389e-07 -0.0065361432 0 13159200 -0.0065361499 -0.0065361499 -3.4668109e-06 -4.1810634e-06 -6.863741e-06 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max component initial, final = 3.72174e-05 5.71261e-07 Final line search alpha, max atom move = 1 5.71261e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.661 | 39.661 | 39.661 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95023 | 0.95023 | 0.95023 | 0.0 | 2.16 Output | 0.0034635 | 0.0034635 | 0.0034635 | 0.0 | 0.01 Modify | 0.027147 | 0.027147 | 0.027147 | 0.0 | 0.06 Other | | 3.334 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13168635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13168635 -0.0065397891 -0.0065397891 -0.0048112209 0.0019300143 0.00013999997 -0.016503677 -0.0065397891 0 13168700 -0.0065398079 -0.0065398079 -5.1590155e-06 5.5859134e-05 6.9220654e-06 -7.8258246e-05 -0.0065398079 0 13168800 -0.0065398187 -0.0065398187 -4.4489308e-06 -4.0559985e-06 -8.7838451e-06 -5.0694866e-07 -0.0065398187 0 13168900 -0.006539829 -0.006539829 -4.331266e-06 -4.0502894e-06 -8.5618493e-06 -3.8165946e-07 -0.006539829 0 13169000 -0.006539839 -0.006539839 -4.2177818e-06 -3.9663583e-06 -8.3896449e-06 -2.9734227e-07 -0.006539839 0 13169100 -0.0065398485 -0.0065398485 -4.1082146e-06 -3.8843188e-06 -8.2214755e-06 -2.188495e-07 -0.0065398485 0 13169200 -0.0065398577 -0.0065398577 -4.0024001e-06 -3.8042951e-06 -8.0570884e-06 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0 13178200 -0.0065402651 -0.0065402651 -7.4570487e-07 -8.3691016e-07 -1.7596945e-06 3.5949005e-07 -0.0065402651 0 13178300 -0.0065402663 -0.0065402663 -7.357161e-07 -8.2589849e-07 -1.7361945e-06 3.5494467e-07 -0.0065402663 0 13178400 -0.0065402675 -0.0065402675 -7.2592475e-07 -8.1509506e-07 -1.7131421e-06 3.5046288e-07 -0.0065402675 0 13178500 -0.0065402686 -0.0065402686 -7.1632593e-07 -8.0449515e-07 -1.6905272e-06 3.4604455e-07 -0.0065402686 0 13178600 -0.0065402698 -0.0065402698 -7.0691489e-07 -7.9409415e-07 -1.6683399e-06 3.4168942e-07 -0.0065402698 0 13178635 -0.0065402702 -0.0065402702 -7.0366452e-07 -7.9049995e-07 -1.6606736e-06 3.4018002e-07 -0.0065402702 0 Loop time of 43.8897 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653978908262 -0.00654027016797 -0.00654027017925 Force two-norm initial, final = 4.52669e-05 3.35939e-06 Force max component initial, final = 4.37088e-05 7.67367e-07 Final line search alpha, max atom move = 1 7.67367e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96941 | 0.96941 | 0.96941 | 0.0 | 2.21 Output | 0.040214 | 0.040214 | 0.040214 | 0.0 | 0.09 Modify | 0.084082 | 0.084082 | 0.084082 | 0.0 | 0.19 Other | | 3.277 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13178635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13178635 -0.0065438584 -0.0065438584 -0.0053287283 0.0018220777 0.00021876218 -0.018027025 -0.0065438584 0 13178700 -0.0065438814 -0.0065438814 -5.6176357e-06 5.9492095e-05 1.0830533e-05 -8.7175535e-05 -0.0065438814 0 13178800 -0.0065438951 -0.0065438951 -4.8653687e-06 -3.1440185e-06 -9.836526e-06 -1.6155615e-06 -0.0065438951 0 13178900 -0.0065439083 -0.0065439083 -4.7383394e-06 -3.1582265e-06 -9.6078839e-06 -1.4489078e-06 -0.0065439083 0 13179000 -0.0065439211 -0.0065439211 -4.6158255e-06 -3.0938589e-06 -9.4246586e-06 -1.328959e-06 -0.0065439211 0 13179100 -0.0065439333 -0.0065439333 -4.4975489e-06 -3.0309637e-06 -9.2454879e-06 -1.2161951e-06 -0.0065439333 0 13179200 -0.0065439452 -0.0065439452 -4.3833316e-06 -2.9696677e-06 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-2.1422152e-06 2.4366267e-07 -0.0065443366 0 13188200 -0.0065443383 -0.0065443383 -8.5476648e-07 -6.9026163e-07 -2.1149803e-06 2.409425e-07 -0.0065443383 0 13188300 -0.00654434 -0.00654434 -8.4392805e-07 -6.8177795e-07 -2.0882502e-06 2.3824401e-07 -0.00654434 0 13188400 -0.0065443417 -0.0065443417 -8.3329815e-07 -6.7344897e-07 -2.0620138e-06 2.3556838e-07 -0.0065443417 0 13188500 -0.0065443434 -0.0065443434 -8.2287167e-07 -6.6527127e-07 -2.0362604e-06 2.3291669e-07 -0.0065443434 0 13188600 -0.006544345 -0.006544345 -8.1264367e-07 -6.5724148e-07 -2.0109795e-06 2.3028992e-07 -0.006544345 0 13188635 -0.0065443456 -0.0065443456 -8.0910987e-07 -6.544654e-07 -2.0022408e-06 2.293766e-07 -0.0065443456 0 Loop time of 43.9887 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654385840972 -0.00654434557457 -0.0065443455908 Force two-norm initial, final = 4.94335e-05 4.02893e-06 Force max component initial, final = 4.77219e-05 9.56148e-07 Final line search alpha, max atom move = 1 9.56148e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.845 | 39.845 | 39.845 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.885 | 0.885 | 0.885 | 0.0 | 2.01 Output | 0.0034366 | 0.0034366 | 0.0034366 | 0.0 | 0.01 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.34 Other | | 3.106 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13188635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13188635 -0.0065485786 -0.0065485786 -0.0062013999 0.001000052 0.00018098769 -0.01978524 -0.0065485786 0 13188700 -0.006548606 -0.006548606 -5.9472097e-06 5.6826807e-05 2.0858069e-05 -9.5526506e-05 -0.006548606 0 13188800 -0.0065486229 -0.0065486229 -5.1405974e-06 -1.8335707e-06 -1.0723439e-05 -2.8647828e-06 -0.0065486229 0 13188900 -0.0065486392 -0.0065486392 -5.007977e-06 -1.8552467e-06 -1.0508905e-05 -2.6597795e-06 -0.0065486392 0 13189000 -0.006548655 -0.006548655 -4.8800642e-06 -1.8153918e-06 -1.0318477e-05 -2.5063244e-06 -0.006548655 0 13189100 -0.0065486702 -0.0065486702 -4.7565867e-06 -1.7766031e-06 -1.013199e-05 -2.3611673e-06 -0.0065486702 0 13189200 -0.006548685 -0.006548685 -4.6373585e-06 -1.7389616e-06 -9.9492643e-06 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max component initial, final = 5.23511e-05 1.15093e-06 Final line search alpha, max atom move = 1 1.15093e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.775 | 39.775 | 39.775 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93747 | 0.93747 | 0.93747 | 0.0 | 2.13 Output | 0.044151 | 0.044151 | 0.044151 | 0.0 | 0.10 Modify | 0.096439 | 0.096439 | 0.096439 | 0.0 | 0.22 Other | | 3.199 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13198635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13198635 -0.0065534178 -0.0065534178 -0.0060580484 0.00072906958 0.00070863529 -0.01961185 -0.0065534178 0 13198700 -0.0065534465 -0.0065534465 -5.7924761e-06 5.104231e-05 2.898403e-05 -9.7403769e-05 -0.0065534465 0 13198800 -0.0065534655 -0.0065534655 -5.0405861e-06 -1.9214893e-07 -1.102916e-05 -3.9004491e-06 -0.0065534655 0 13198900 -0.0065534839 -0.0065534839 -4.9112403e-06 -2.2174183e-07 -1.083697e-05 -3.6750086e-06 -0.0065534839 0 13199000 -0.0065535017 -0.0065535017 -4.7865166e-06 -2.0979401e-07 -1.0647387e-05 -3.5023687e-06 -0.0065535017 0 13199100 -0.0065535189 -0.0065535189 -4.6661687e-06 -1.9849657e-07 -1.0461552e-05 -3.338458e-06 -0.0065535189 0 13199200 -0.0065535356 -0.0065535356 -4.5500118e-06 -1.8787839e-07 -1.0279346e-05 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-0.00655416665968 -0.0065541666896 Force two-norm initial, final = 5.37908e-05 5.46971e-06 Force max component initial, final = 5.18639e-05 1.29857e-06 Final line search alpha, max atom move = 1 1.29857e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.183 | 39.183 | 39.183 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2475 | 1.2475 | 1.2475 | 0.0 | 2.83 Output | 0.0034816 | 0.0034816 | 0.0034816 | 0.0 | 0.01 Modify | 0.047635 | 0.047635 | 0.047635 | 0.0 | 0.11 Other | | 3.583 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13208635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13208635 -0.0065583971 -0.0065583971 -0.0059928216 9.5335205e-05 0.001141271 -0.019215071 -0.0065583971 0 13208700 -0.0065584257 -0.0065584257 -5.3251404e-06 4.1016949e-05 3.9797943e-05 -9.6790314e-05 -0.0065584257 0 13208800 -0.0065584458 -0.0065584458 -4.635971e-06 1.4385308e-06 -1.0693438e-05 -4.6530062e-06 -0.0065584458 0 13208900 -0.0065584652 -0.0065584652 -4.5175257e-06 1.4116289e-06 -1.0540565e-05 -4.4236406e-06 -0.0065584652 0 13209000 -0.006558484 -0.006558484 -4.4033491e-06 1.396819e-06 -1.0360666e-05 -4.2462002e-06 -0.006558484 0 13209100 -0.0065585023 -0.0065585023 -4.2932431e-06 1.3817305e-06 -1.0184196e-05 -4.0772635e-06 -0.0065585023 0 13209200 -0.00655852 -0.00655852 -4.187034e-06 1.3664103e-06 -1.0011122e-05 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-0.0065592113 -0.0065592113 -9.6511944e-07 3.755627e-07 -2.724353e-06 -5.4656806e-07 -0.0065592113 0 13218300 -0.006559215 -0.006559215 -9.5500268e-07 3.7066581e-07 -2.6938253e-06 -5.4184856e-07 -0.006559215 0 13218400 -0.0065592187 -0.0065592187 -9.4506704e-07 3.6585767e-07 -2.6638282e-06 -5.3723059e-07 -0.0065592187 0 13218500 -0.0065592224 -0.0065592224 -9.353081e-07 3.6113663e-07 -2.6343508e-06 -5.3271009e-07 -0.0065592224 0 13218600 -0.006559226 -0.006559226 -9.2572158e-07 3.5650102e-07 -2.6053825e-06 -5.2828323e-07 -0.006559226 0 13218635 -0.0065592273 -0.0065592273 -9.2240624e-07 3.5489845e-07 -2.5953619e-06 -5.2675525e-07 -0.0065592273 0 Loop time of 44.0951 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655839706526 -0.00655922726137 -0.00655922729751 Force two-norm initial, final = 5.28664e-05 6.0108e-06 Force max component initial, final = 5.07874e-05 1.40752e-06 Final line search alpha, max atom move = 1 1.40752e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.841 | 39.841 | 39.841 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0024 | 1.0024 | 1.0024 | 0.0 | 2.27 Output | 0.044266 | 0.044266 | 0.044266 | 0.0 | 0.10 Modify | 0.03132 | 0.03132 | 0.03132 | 0.0 | 0.07 Other | | 3.176 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13218635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13218635 -0.0065631413 -0.0065631413 -0.0054425098 -0.00058915406 0.0019706955 -0.017709071 -0.0065631413 0 13218700 -0.0065631672 -0.0065631672 -4.4573548e-06 2.2890213e-05 5.4678222e-05 -9.09405e-05 -0.0065631672 0 13218800 -0.0065631863 -0.0065631863 -3.8840716e-06 2.6249532e-06 -9.4163881e-06 -4.86078e-06 -0.0065631863 0 13218900 -0.0065632049 -0.0065632049 -3.7857959e-06 2.6237374e-06 -9.3295281e-06 -4.6515969e-06 -0.0065632049 0 13219000 -0.0065632229 -0.0065632229 -3.691091e-06 2.5884388e-06 -9.1719999e-06 -4.4897119e-06 -0.0065632229 0 13219100 -0.0065632405 -0.0065632405 -3.5998349e-06 2.5531468e-06 -9.0173921e-06 -4.3352593e-06 -0.0065632405 0 13219200 -0.0065632575 -0.0065632575 -3.5118781e-06 2.5180244e-06 -8.865796e-06 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-0.0065639639 -8.7829387e-07 6.9881351e-07 -2.4976886e-06 -8.3600658e-07 -0.0065639639 0 13228300 -0.006563968 -0.006563968 -8.6995873e-07 6.9043304e-07 -2.4708689e-06 -8.2944031e-07 -0.006563968 0 13228400 -0.0065639721 -0.0065639721 -8.6176707e-07 6.8220131e-07 -2.4445099e-06 -8.229926e-07 -0.0065639721 0 13228500 -0.0065639762 -0.0065639762 -8.5371537e-07 6.7411541e-07 -2.4186021e-06 -8.1665945e-07 -0.0065639762 0 13228600 -0.0065639802 -0.0065639802 -8.4580024e-07 6.661725e-07 -2.3931362e-06 -8.1043703e-07 -0.0065639802 0 13228635 -0.0065639816 -0.0065639816 -8.4306159e-07 6.6342575e-07 -2.3843259e-06 -8.0828464e-07 -0.0065639816 0 Loop time of 44.3418 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656314125175 -0.006563981585 -0.00656398162505 Force two-norm initial, final = 4.91408e-05 6.32829e-06 Force max component initial, final = 4.67825e-05 1.45313e-06 Final line search alpha, max atom move = 1 1.45313e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.025 | 40.025 | 40.025 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2057 | 1.2057 | 1.2057 | 0.0 | 2.72 Output | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.08 Modify | 0.067795 | 0.067795 | 0.067795 | 0.0 | 0.15 Other | | 3.006 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13228635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13228635 -0.0065672894 -0.0065672894 -0.0045128238 -0.0015914854 0.0026306439 -0.01457763 -0.0065672894 0 13228700 -0.0065673094 -0.0065673094 -3.3068196e-06 -3.2722754e-06 6.8558532e-05 -7.5206715e-05 -0.0065673094 0 13228800 -0.0065673254 -0.0065673254 -2.8774016e-06 2.906529e-06 -7.1958104e-06 -4.3429235e-06 -0.0065673254 0 13228900 -0.006567341 -0.006567341 -2.8061947e-06 2.954245e-06 -7.1938525e-06 -4.1789768e-06 -0.006567341 0 13229000 -0.0065673561 -0.0065673561 -2.7375973e-06 2.9109092e-06 -7.071498e-06 -4.0522032e-06 -0.0065673561 0 13229100 -0.0065673709 -0.0065673709 -2.6715742e-06 2.8677201e-06 -6.9513564e-06 -3.9310862e-06 -0.0065673709 0 13229200 -0.0065673853 -0.0065673853 -2.6080108e-06 2.8249791e-06 -6.8336675e-06 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initial, final = 3.84922e-05 1.43407e-06 Final line search alpha, max atom move = 1 1.43407e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.113 | 42.113 | 42.113 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2994 | 1.2994 | 1.2994 | 0.0 | 2.78 Output | 0.0035448 | 0.0035448 | 0.0035448 | 0.0 | 0.01 Modify | 0.027544 | 0.027544 | 0.027544 | 0.0 | 0.06 Other | | 3.381 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13238635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13238635 -0.0065707672 -0.0065707672 -0.0033462334 -0.0027344992 0.0034863953 -0.010790596 -0.0065707672 0 13238700 -0.0065707808 -0.0065707808 -2.1307745e-06 -3.6400089e-05 8.5537457e-05 -5.5529691e-05 -0.0065707808 0 13238800 -0.0065707924 -0.0065707924 -1.8547584e-06 2.1144562e-06 -4.3957626e-06 -3.2829688e-06 -0.0065707924 0 13238900 -0.0065708037 -0.0065708037 -1.8126568e-06 2.2411918e-06 -4.5011702e-06 -3.1779919e-06 -0.0065708037 0 13239000 -0.0065708147 -0.0065708147 -1.7720412e-06 2.206233e-06 -4.4244084e-06 -3.0979482e-06 -0.0065708147 0 13239100 -0.0065708255 -0.0065708255 -1.7329739e-06 2.171285e-06 -4.3488588e-06 -3.0213478e-06 -0.0065708255 0 13239200 -0.0065708361 -0.0065708361 -1.6953842e-06 2.1368242e-06 -4.2749532e-06 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-0.0065713575 -0.0065713575 -5.7498376e-07 5.9235588e-07 -1.3068908e-06 -1.0104164e-06 -0.0065713575 0 13248300 -0.0065713612 -0.0065713612 -5.7104768e-07 5.8583726e-07 -1.2946805e-06 -1.0042998e-06 -0.0065713612 0 13248400 -0.0065713648 -0.0065713648 -5.6716789e-07 5.7943528e-07 -1.2826749e-06 -9.9826404e-07 -0.0065713648 0 13248500 -0.0065713685 -0.0065713685 -5.6334309e-07 5.7314748e-07 -1.2708698e-06 -9.9230691e-07 -0.0065713685 0 13248600 -0.0065713721 -0.0065713721 -5.5957197e-07 5.669715e-07 -1.259261e-06 -9.8642645e-07 -0.0065713721 0 13248635 -0.0065713734 -0.0065713734 -5.5826453e-07 5.6483589e-07 -1.2552435e-06 -9.8438603e-07 -0.0065713734 0 Loop time of 46.7513 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657076717074 -0.00657137331806 -0.00657137335408 Force two-norm initial, final = 3.26612e-05 6.00182e-06 Force max component initial, final = 2.84813e-05 1.28334e-06 Final line search alpha, max atom move = 1 1.28334e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.976 | 41.976 | 41.976 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.045 | 1.045 | 1.045 | 0.0 | 2.24 Output | 0.064566 | 0.064566 | 0.064566 | 0.0 | 0.14 Modify | 0.043498 | 0.043498 | 0.043498 | 0.0 | 0.09 Other | | 3.622 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13248635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13248635 -0.0065730015 -0.0065730015 -0.0021922764 -0.0040634204 0.0041745667 -0.0066879754 -0.0065730015 0 13248700 -0.0065730098 -0.0065730098 -1.1397355e-06 -7.1872255e-05 0.00010168924 -3.3236189e-05 -0.0065730098 0 13248800 -0.0065730166 -0.0065730166 -9.9642345e-07 6.6630985e-07 -1.6939258e-06 -1.9616544e-06 -0.0065730166 0 13248900 -0.0065730232 -0.0065730232 -9.791235e-07 8.86939e-07 -1.9096105e-06 -1.914699e-06 -0.0065730232 0 13249000 -0.0065730298 -0.0065730298 -9.6229388e-07 8.7237605e-07 -1.8786526e-06 -1.8806051e-06 -0.0065730298 0 13249100 -0.0065730362 -0.0065730362 -9.4607972e-07 8.5739889e-07 -1.8477704e-06 -1.8478676e-06 -0.0065730362 0 13249200 -0.0065730425 -0.0065730425 -9.3045274e-07 8.4267394e-07 -1.817607e-06 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max component initial, final = 1.76478e-05 1.0687e-06 Final line search alpha, max atom move = 1 1.0687e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.889 | 41.889 | 41.889 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91397 | 0.91397 | 0.91397 | 0.0 | 1.96 Output | 0.0034022 | 0.0034022 | 0.0034022 | 0.0 | 0.01 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.23 Other | | 3.825 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13258635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13258635 -0.0065736198 -0.0065736198 -0.0002406931 -0.0046776686 0.0055260525 -0.0015704632 -0.0065736198 0 13258700 -0.0065736252 -0.0065736252 -4.2687534e-07 -0.00010681363 0.00011555643 -1.0023423e-05 -0.0065736252 0 13258800 -0.0065736284 -0.0065736284 -4.6134863e-07 -4.3985731e-07 1.878365e-09 -9.4606696e-07 -0.0065736284 0 13258900 -0.0065736317 -0.0065736317 -4.5811532e-07 -1.3092776e-07 -3.0685972e-07 -9.3655849e-07 -0.0065736317 0 13259000 -0.0065736349 -0.0065736349 -4.5475982e-07 -1.2935243e-07 -3.0464499e-07 -9.3028205e-07 -0.0065736349 0 13259100 -0.0065736381 -0.0065736381 -4.5147572e-07 -1.286553e-07 -3.0163186e-07 -9.2413999e-07 -0.0065736381 0 13259200 -0.0065736412 -0.0065736412 -4.4826079e-07 -1.2797359e-07 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-0.00657387807979 -0.00657387810026 Force two-norm initial, final = 2.03673e-05 4.52455e-06 Force max component initial, final = 1.45792e-05 8.71731e-07 Final line search alpha, max atom move = 1 8.71731e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.87 | 41.87 | 41.87 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1755 | 1.1755 | 1.1755 | 0.0 | 2.52 Output | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.09 Modify | 0.094018 | 0.094018 | 0.094018 | 0.0 | 0.20 Other | | 3.404 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13268635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13268635 -0.0065731963 -0.0065731963 0.00089292324 -0.0053901478 0.0053190993 0.0027498182 -0.0065731963 0 13268700 -0.0065732014 -0.0065732014 -1.291435e-07 -0.00012361289 0.00011122259 1.2002865e-05 -0.0065732014 0 13268800 -0.0065732034 -0.0065732034 -2.462933e-07 -2.7513552e-07 1.4866617e-07 -6.1241055e-07 -0.0065732034 0 13268900 -0.0065732054 -0.0065732054 -2.4505454e-07 4.9479096e-08 -1.7521392e-07 -6.094288e-07 -0.0065732054 0 13269000 -0.0065732073 -0.0065732073 -2.4372469e-07 4.2950784e-08 -1.7058047e-07 -6.0354439e-07 -0.0065732073 0 13269100 -0.0065732092 -0.0065732092 -2.4244959e-07 3.5719784e-08 -1.6518475e-07 -5.9788379e-07 -0.0065732092 0 13269200 -0.0065732111 -0.0065732111 -2.41226e-07 2.8705352e-08 -1.5995515e-07 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-8.9055095e-10 -3.9163104e-07 -0.0065733509 0 13278200 -0.0065733523 -0.0065733523 -1.8631666e-07 -1.6801569e-07 -5.0995097e-10 -3.9042433e-07 -0.0065733523 0 13278300 -0.0065733536 -0.0065733536 -1.8584242e-07 -1.6816184e-07 -1.3971062e-10 -3.8922569e-07 -0.0065733536 0 13278400 -0.006573355 -0.006573355 -1.8536937e-07 -1.6829361e-07 2.2045976e-10 -3.8803497e-07 -0.006573355 0 13278500 -0.0065733563 -0.0065733563 -1.8489755e-07 -1.6841146e-07 5.7082929e-10 -3.8685203e-07 -0.0065733563 0 13278600 -0.0065733576 -0.0065733576 -1.8442694e-07 -1.6851576e-07 9.1168208e-10 -3.8567675e-07 -0.0065733576 0 13278635 -0.0065733581 -0.0065733581 -1.8426252e-07 -1.6854916e-07 1.0287777e-09 -3.8526718e-07 -0.0065733581 0 Loop time of 46.8385 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657319634633 -0.00657335810093 -0.00657335811426 Force two-norm initial, final = 2.17185e-05 3.65084e-06 Force max component initial, final = 1.422e-05 6.74864e-07 Final line search alpha, max atom move = 1 6.74864e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.228 | 42.228 | 42.228 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2556 | 1.2556 | 1.2556 | 0.0 | 2.68 Output | 0.019935 | 0.019935 | 0.019935 | 0.0 | 0.04 Modify | 0.072285 | 0.072285 | 0.072285 | 0.0 | 0.15 Other | | 3.262 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13278635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13278635 -0.0065719617 -0.0065719617 0.0018335033 -0.0058709509 0.0053662058 0.0060052551 -0.0065719617 0 13278700 -0.0065719685 -0.0065719685 5.2545583e-09 -0.0001351946 0.00010845704 2.6753322e-05 -0.0065719685 0 13278800 -0.0065719708 -0.0065719708 -1.7602802e-07 1.1403605e-06 -8.0277869e-07 -8.6566585e-07 -0.0065719708 0 13278900 -0.0065719729 -0.0065719729 -1.7111544e-07 1.4466204e-06 -1.1151278e-06 -8.4483897e-07 -0.0065719729 0 13279000 -0.006571975 -0.006571975 -1.6646983e-07 1.4030298e-06 -1.082402e-06 -8.2003725e-07 -0.006571975 0 13279100 -0.0065719771 -0.0065719771 -1.621582e-07 1.3597612e-06 -1.0497637e-06 -7.9647204e-07 -0.0065719771 0 13279200 -0.006571979 -0.006571979 -1.5815814e-07 1.3177575e-06 -1.0181778e-06 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-0.0065720807 -0.0065720807 -1.0982223e-07 -1.2587354e-08 -5.9009781e-08 -2.5786957e-07 -0.0065720807 0 13288300 -0.0065720816 -0.0065720816 -1.0973774e-07 -1.5925006e-08 -5.6613086e-08 -2.5667514e-07 -0.0065720816 0 13288400 -0.0065720824 -0.0065720824 -1.0965109e-07 -1.91771e-08 -5.4275166e-08 -2.5550101e-07 -0.0065720824 0 13288500 -0.0065720833 -0.0065720833 -1.0956234e-07 -2.234594e-08 -5.199447e-08 -2.543466e-07 -0.0065720833 0 13288600 -0.0065720841 -0.0065720841 -1.094715e-07 -2.5433747e-08 -4.9769431e-08 -2.5321132e-07 -0.0065720841 0 13288635 -0.0065720844 -0.0065720844 -1.0943921e-07 -2.6495719e-08 -4.9003524e-08 -2.5281837e-07 -0.0065720844 0 Loop time of 46.7099 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657196172452 -0.00657208438974 -0.00657208439813 Force two-norm initial, final = 2.67339e-05 2.89777e-06 Force max component initial, final = 1.58433e-05 5.50948e-07 Final line search alpha, max atom move = 1 5.50948e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.498 | 41.498 | 41.498 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3898 | 1.3898 | 1.3898 | 0.0 | 2.98 Output | 0.024126 | 0.024126 | 0.024126 | 0.0 | 0.05 Modify | 0.031361 | 0.031361 | 0.031361 | 0.0 | 0.07 Other | | 3.767 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13288635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13288635 -0.0065704859 -0.0065704859 0.0020863756 -0.0059894339 0.0049979896 0.0072505713 -0.0065704859 0 13288700 -0.0065704937 -0.0065704937 7.1285376e-08 -0.00013283776 0.00010123807 3.181355e-05 -0.0065704937 0 13288800 -0.0065704965 -0.0065704965 -1.1001728e-07 3.0390568e-06 -2.0557662e-06 -1.3133424e-06 -0.0065704965 0 13288900 -0.0065704992 -0.0065704992 -1.024289e-07 3.2866253e-06 -2.3259734e-06 -1.2679386e-06 -0.0065704992 0 13289000 -0.0065705018 -0.0065705018 -9.5456906e-08 3.1934562e-06 -2.2582731e-06 -1.2215538e-06 -0.0065705018 0 13289100 -0.0065705043 -0.0065705043 -8.9063185e-08 3.1021897e-06 -2.1918637e-06 -1.1775155e-06 -0.0065705043 0 13289200 -0.0065705067 -0.0065705067 -8.3206359e-08 3.0136991e-06 -2.1276603e-06 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-4.2999201e-08 6.7218601e-07 -4.9141418e-07 -3.0976944e-07 -0.0065705716 0 13294700 -0.0065705723 -0.0065705723 -4.3440525e-08 6.5412242e-07 -4.792012e-07 -3.052428e-07 -0.0065705723 0 13294800 -0.006570573 -0.006570573 -4.3877758e-08 6.3653586e-07 -4.6731486e-07 -3.0085427e-07 -0.006570573 0 13294900 -0.0065705737 -0.0065705737 -4.4310451e-08 6.1941237e-07 -4.5574529e-07 -2.9659843e-07 -0.0065705737 0 13295000 -0.0065705744 -0.0065705744 -4.4738208e-08 6.0273842e-07 -4.4448297e-07 -2.9247008e-07 -0.0065705744 0 13295100 -0.0065705751 -0.0065705751 -4.5160686e-08 5.8650091e-07 -4.3351865e-07 -2.8846432e-07 -0.0065705751 0 13295200 -0.0065705758 -0.0065705758 -4.5577561e-08 5.7068714e-07 -4.2284343e-07 -2.845764e-07 -0.0065705758 0 13295300 -0.0065705765 -0.0065705765 -4.5988563e-08 5.5528483e-07 -4.1244867e-07 -2.8080185e-07 -0.0065705765 0 13295400 -0.0065705771 -0.0065705771 -4.6393442e-08 5.4028207e-07 -4.0232602e-07 -2.7713638e-07 -0.0065705771 0 13295500 -0.0065705778 -0.0065705778 -4.6791988e-08 5.2566732e-07 -3.9246742e-07 -2.7357586e-07 -0.0065705778 0 13295600 -0.0065705785 -0.0065705785 -4.7184019e-08 5.1142939e-07 -3.8286506e-07 -2.7011639e-07 -0.0065705785 0 13295700 -0.0065705791 -0.0065705791 -4.7569399e-08 4.9755743e-07 -3.7351137e-07 -2.6675426e-07 -0.0065705791 0 13295800 -0.0065705798 -0.0065705798 -4.7947971e-08 4.8404098e-07 -3.6439904e-07 -2.6348584e-07 -0.0065705798 0 13295900 -0.0065705804 -0.0065705804 -4.8319645e-08 4.7086982e-07 -3.5552102e-07 -2.6030773e-07 -0.0065705804 0 13296000 -0.0065705811 -0.0065705811 -4.868433e-08 4.5803411e-07 -3.4687044e-07 -2.5721666e-07 -0.0065705811 0 13296100 -0.0065705817 -0.0065705817 -4.9041963e-08 4.4552427e-07 -3.3844068e-07 -2.5420948e-07 -0.0065705817 0 13296200 -0.0065705824 -0.0065705824 -4.9392484e-08 4.3333107e-07 -3.3022532e-07 -2.512832e-07 -0.0065705824 0 13296300 -0.006570583 -0.006570583 -4.9735863e-08 4.2144552e-07 -3.2221814e-07 -2.4843497e-07 -0.006570583 0 13296400 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13297300 -0.0065705891 -0.0065705891 -5.2778555e-08 3.1772028e-07 -2.5236355e-07 -2.236924e-07 -0.0065705891 0 13297400 -0.0065705897 -0.0065705897 -5.3044562e-08 3.0869877e-07 -2.4628854e-07 -2.2154391e-07 -0.0065705897 0 13297500 -0.0065705903 -0.0065705903 -5.3303863e-08 2.9989625e-07 -2.4036084e-07 -2.1944699e-07 -0.0065705903 0 13297600 -0.0065705909 -0.0065705909 -5.3556535e-08 2.913067e-07 -2.3457632e-07 -2.1739998e-07 -0.0065705909 0 13297700 -0.0065705915 -0.0065705915 -5.3802667e-08 2.8292429e-07 -2.2893103e-07 -2.1540126e-07 -0.0065705915 0 13297800 -0.0065705921 -0.0065705921 -5.4042334e-08 2.7474336e-07 -2.2342108e-07 -2.1344928e-07 -0.0065705921 0 13297900 -0.0065705926 -0.0065705926 -5.427564e-08 2.667584e-07 -2.1804276e-07 -2.1154256e-07 -0.0065705926 0 13298000 -0.0065705932 -0.0065705932 -5.4502666e-08 2.589641e-07 -2.1279242e-07 -2.0967968e-07 -0.0065705932 0 13298100 -0.0065705938 -0.0065705938 -5.4723506e-08 2.5135527e-07 -2.0766655e-07 -2.0785924e-07 -0.0065705938 0 13298200 -0.0065705944 -0.0065705944 -5.4938273e-08 2.4392688e-07 -2.0266176e-07 -2.0607994e-07 -0.0065705944 0 13298300 -0.0065705949 -0.0065705949 -5.5147032e-08 2.366741e-07 -1.9777472e-07 -2.0434048e-07 -0.0065705949 0 13298400 -0.0065705955 -0.0065705955 -5.5349905e-08 2.2959217e-07 -1.9300224e-07 -2.0263965e-07 -0.0065705955 0 13298500 -0.0065705961 -0.0065705961 -5.5546982e-08 2.2267651e-07 -1.8834119e-07 -2.0097627e-07 -0.0065705961 0 13298600 -0.0065705966 -0.0065705966 -5.5738362e-08 2.1592269e-07 -1.8378858e-07 -1.9934919e-07 -0.0065705966 0 13298635 -0.0065705968 -0.0065705968 -5.580402e-08 2.1359627e-07 -1.8222024e-07 -1.9878809e-07 -0.0065705968 0 Loop time of 46.6857 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657048588744 -0.00657059682111 -0.00657059682671 Force two-norm initial, final = 2.86344e-05 2.36729e-06 Force max component initial, final = 1.91307e-05 4.3513e-07 Final line search alpha, max atom move = 1 4.3513e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.281 | 42.281 | 42.281 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1115 | 1.1115 | 1.1115 | 0.0 | 2.38 Output | 0.0034797 | 0.0034797 | 0.0034797 | 0.0 | 0.01 Modify | 0.072147 | 0.072147 | 0.072147 | 0.0 | 0.15 Other | | 3.217 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13298635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13298635 -0.0065687875 -0.0065687875 0.0024112234 -0.0049341754 0.004402538 0.0077653076 -0.0065687875 0 13298700 -0.0065687946 -0.0065687946 1.797997e-07 -0.00011281299 8.1176252e-05 3.2176135e-05 -0.0065687946 0 13298800 -0.0065687977 -0.0065687977 -8.2816809e-09 4.6562162e-06 -3.043773e-06 -1.6372882e-06 -0.0065687977 0 13298900 -0.0065688007 -0.0065688007 -1.3787723e-09 4.8085208e-06 -3.235326e-06 -1.577331e-06 -0.0065688007 0 13299000 -0.0065688035 -0.0065688035 4.7615168e-09 4.6742947e-06 -3.1420042e-06 -1.518006e-06 -0.0065688035 0 13299100 -0.0065688062 -0.0065688062 1.0274365e-08 4.5434766e-06 -3.0510108e-06 -1.4616427e-06 -0.0065688062 0 13299200 -0.0065688087 -0.0065688087 1.520821e-08 4.4167432e-06 -2.9630815e-06 -1.408037e-06 -0.0065688087 0 13299300 -0.0065688112 -0.0065688112 1.9607767e-08 4.2939582e-06 -2.8781011e-06 -1.3570339e-06 -0.0065688112 0 13299400 -0.0065688135 -0.0065688135 2.3514565e-08 4.174988e-06 -2.7959566e-06 -1.3084877e-06 -0.0065688135 0 13299500 -0.0065688158 -0.0065688158 2.6967124e-08 4.0597037e-06 -2.7165403e-06 -1.262262e-06 -0.0065688158 0 13299600 -0.0065688179 -0.0065688179 3.0001238e-08 3.947981e-06 -2.639749e-06 -1.2182283e-06 -0.0065688179 0 13299700 -0.00656882 -0.00656882 3.2650107e-08 3.8397002e-06 -2.5654838e-06 -1.176266e-06 -0.00656882 0 13299800 -0.006568822 -0.006568822 3.4944549e-08 3.7347459e-06 -2.4936503e-06 -1.136262e-06 -0.006568822 0 13299900 -0.0065688239 -0.0065688239 3.6913163e-08 3.6330069e-06 -2.4241579e-06 -1.0981095e-06 -0.0065688239 0 13300000 -0.0065688258 -0.0065688258 3.8582479e-08 3.5343758e-06 -2.3569198e-06 -1.0617086e-06 -0.0065688258 0 13300100 -0.0065688275 -0.0065688275 3.9977094e-08 3.4387493e-06 -2.2918529e-06 -1.0269651e-06 -0.0065688275 0 13300200 -0.0065688292 -0.0065688292 4.1119827e-08 3.3460275e-06 -2.2288777e-06 -9.9379031e-07 -0.0065688292 0 13300300 -0.0065688309 -0.0065688309 4.2031812e-08 3.2561142e-06 -2.1679179e-06 -9.6210092e-07 -0.0065688309 0 13300400 -0.0065688325 -0.0065688325 4.2732679e-08 3.1689166e-06 -2.1089001e-06 -9.3181849e-07 -0.0065688325 0 13300500 -0.006568834 -0.006568834 4.3240573e-08 3.0843451e-06 -2.0517542e-06 -9.0286918e-07 -0.006568834 0 13300600 -0.0065688355 -0.0065688355 4.3572339e-08 3.0023134e-06 -1.9964129e-06 -8.7518341e-07 -0.0065688355 0 13300700 -0.0065688369 -0.0065688369 4.3743552e-08 2.922738e-06 -1.9428117e-06 -8.4869571e-07 -0.0065688369 0 13300800 -0.0065688383 -0.0065688383 4.3768648e-08 2.8455386e-06 -1.8908883e-06 -8.2334435e-07 -0.0065688383 0 13300900 -0.0065688396 -0.0065688396 4.3660976e-08 2.7706376e-06 -1.8405835e-06 -7.9907119e-07 -0.0065688396 0 13301000 -0.0065688409 -0.0065688409 4.3432902e-08 2.69796e-06 -1.7918399e-06 -7.7582136e-07 -0.0065688409 0 13301100 -0.0065688422 -0.0065688422 4.3095856e-08 2.6274335e-06 -1.7446027e-06 -7.5354321e-07 -0.0065688422 0 13301200 -0.0065688434 -0.0065688434 4.2660407e-08 2.5589884e-06 -1.6988192e-06 -7.3218793e-07 -0.0065688434 0 13301300 -0.0065688446 -0.0065688446 4.2136311e-08 2.4925572e-06 -1.6544387e-06 -7.1170956e-07 -0.0065688446 0 13301400 -0.0065688457 -0.0065688457 4.1532604e-08 2.428075e-06 -1.6114126e-06 -6.9206464e-07 -0.0065688457 0 13301500 -0.0065688468 -0.0065688468 4.0857609e-08 2.365479e-06 -1.5696939e-06 -6.732122e-07 -0.0065688468 0 13301600 -0.0065688479 -0.0065688479 4.0119012e-08 2.3047084e-06 -1.5292378e-06 -6.5511352e-07 -0.0065688479 0 13301700 -0.006568849 -0.006568849 3.9323904e-08 2.2457048e-06 -1.490001e-06 -6.3773207e-07 -0.006568849 0 13301800 -0.00656885 -0.00656885 3.8478829e-08 2.1884116e-06 -1.4519418e-06 -6.2103327e-07 -0.00656885 0 13301900 -0.006568851 -0.006568851 3.7589795e-08 2.1327742e-06 -1.4150203e-06 -6.0498448e-07 -0.006568851 0 13302000 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-0.0065688893 -0.0065688893 -1.5373487e-08 4.8387793e-07 -3.356573e-07 -1.9434109e-07 -0.0065688893 0 13308400 -0.0065688897 -0.0065688897 -1.581161e-08 4.7373982e-07 -3.2908654e-07 -1.9208811e-07 -0.0065688897 0 13308500 -0.0065688901 -0.0065688901 -1.6239868e-08 4.6383163e-07 -3.2266494e-07 -1.8988629e-07 -0.0065688901 0 13308600 -0.0065688905 -0.0065688905 -1.6658481e-08 4.5414717e-07 -3.1638846e-07 -1.8773415e-07 -0.0065688905 0 13308635 -0.0065688907 -0.0065688907 -1.6802748e-08 4.5080934e-07 -3.1422525e-07 -1.8699234e-07 -0.0065688907 0 Loop time of 46.5646 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065687874518 -0.00656889068401 -0.0065688906881 Force two-norm initial, final = 2.7526e-05 2.02187e-06 Force max component initial, final = 2.04912e-05 3.63976e-07 Final line search alpha, max atom move = 1 3.63976e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2465 | 1.2465 | 1.2465 | 0.0 | 2.68 Output | 0.0034525 | 0.0034525 | 0.0034525 | 0.0 | 0.01 Modify | 0.093052 | 0.093052 | 0.093052 | 0.0 | 0.20 Other | | 3.168 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13308635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13308635 -0.0065670305 -0.0065670305 0.0025357826 -0.0037231354 0.0036581998 0.0076722833 -0.0065670305 0 13308700 -0.0065670363 -0.0065670363 2.9688349e-07 -8.9357172e-05 5.9535268e-05 3.0712554e-05 -0.0065670363 0 13308800 -0.0065670391 -0.0065670391 1.0547105e-07 5.4020266e-06 -3.4151545e-06 -1.670459e-06 -0.0065670391 0 13308900 -0.0065670417 -0.0065670417 1.0882964e-07 5.475277e-06 -3.5367214e-06 -1.6120667e-06 -0.0065670417 0 13309000 -0.0065670443 -0.0065670443 1.1154528e-07 5.3252187e-06 -3.4368977e-06 -1.5536852e-06 -0.0065670443 0 13309100 -0.0065670467 -0.0065670467 1.1379218e-07 5.1792752e-06 -3.3397797e-06 -1.498119e-06 -0.0065670467 0 13309200 -0.006567049 -0.006567049 1.1561069e-07 5.0379257e-06 -3.2459147e-06 -1.4451789e-06 -0.006567049 0 13309300 -0.0065670512 -0.0065670512 1.170377e-07 4.9010134e-06 -3.1551804e-06 -1.3947198e-06 -0.0065670512 0 13309400 -0.0065670533 -0.0065670533 1.1810738e-07 4.7683859e-06 -3.0674577e-06 -1.346606e-06 -0.0065670533 0 13309500 -0.0065670553 -0.0065670553 1.1885131e-07 4.6398961e-06 -2.9826327e-06 -1.3007095e-06 -0.0065670553 0 13309600 -0.0065670573 -0.0065670573 1.1929869e-07 4.5154026e-06 -2.9005963e-06 -1.2569103e-06 -0.0065670573 0 13309700 -0.0065670592 -0.0065670592 1.1947651e-07 4.3947691e-06 -2.8212441e-06 -1.2150955e-06 -0.0065670592 0 13309800 -0.0065670609 -0.0065670609 1.1940972e-07 4.2778643e-06 -2.7444762e-06 -1.1751589e-06 -0.0065670609 0 13309900 -0.0065670627 -0.0065670627 1.1912135e-07 4.1645616e-06 -2.6701968e-06 -1.1370008e-06 -0.0065670627 0 13310000 -0.0065670643 -0.0065670643 1.1863267e-07 4.0547393e-06 -2.5983142e-06 -1.1005271e-06 -0.0065670643 0 13310100 -0.0065670659 -0.0065670659 1.1796332e-07 3.9482798e-06 -2.5287403e-06 -1.0656496e-06 -0.0065670659 0 13310200 -0.0065670675 -0.0065670675 1.171314e-07 3.8450699e-06 -2.4613908e-06 -1.0322849e-06 -0.0065670675 0 13310300 -0.0065670689 -0.0065670689 1.1615363e-07 3.7450007e-06 -2.396185e-06 -1.0003548e-06 -0.0065670689 0 13310400 -0.0065670704 -0.0065670704 1.1504541e-07 3.6479668e-06 -2.3330452e-06 -9.6978534e-07 -0.0065670704 0 13310500 -0.0065670717 -0.0065670717 1.1382091e-07 3.5538669e-06 -2.2718971e-06 -9.4050709e-07 -0.0065670717 0 13310600 -0.0065670731 -0.0065670731 1.124932e-07 3.4626033e-06 -2.2126692e-06 -9.1245449e-07 -0.0065670731 0 13310700 -0.0065670743 -0.0065670743 1.110743e-07 3.3740817e-06 -2.1552931e-06 -8.8556575e-07 -0.0065670743 0 13310800 -0.0065670756 -0.0065670756 1.0957524e-07 3.2882113e-06 -2.0997029e-06 -8.5978263e-07 -0.0065670756 0 13310900 -0.0065670768 -0.0065670768 1.0800621e-07 3.2049043e-06 -2.0458356e-06 -8.3505014e-07 -0.0065670768 0 13311000 -0.0065670779 -0.0065670779 1.0637652e-07 3.1240763e-06 -1.9936304e-06 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-6.3541027e-07 -0.0065670869 0 13312000 -0.0065670878 -0.0065670878 8.8312712e-08 2.4355404e-06 -1.5512298e-06 -6.1937249e-07 -0.0065670878 0 13312100 -0.0065670886 -0.0065670886 8.6447482e-08 2.3771815e-06 -1.513918e-06 -6.0392106e-07 -0.0065670886 0 13312200 -0.0065670895 -0.0065670895 8.4587261e-08 2.3204912e-06 -1.4777e-06 -5.8902949e-07 -0.0065670895 0 13312300 -0.0065670903 -0.0065670903 8.2734822e-08 2.2654162e-06 -1.442539e-06 -5.7467269e-07 -0.0065670903 0 13312400 -0.006567091 -0.006567091 8.0892689e-08 2.2119049e-06 -1.4084e-06 -5.6082683e-07 -0.006567091 0 13312500 -0.0065670918 -0.0065670918 7.9063121e-08 2.1599078e-06 -1.3752491e-06 -5.4746938e-07 -0.0065670918 0 13312600 -0.0065670926 -0.0065670926 7.7248124e-08 2.1093768e-06 -1.3430535e-06 -5.3457891e-07 -0.0065670926 0 13312700 -0.0065670933 -0.0065670933 7.5449486e-08 2.0602656e-06 -1.311782e-06 -5.2213514e-07 -0.0065670933 0 13312800 -0.006567094 -0.006567094 7.3668828e-08 2.0125293e-06 -1.2814041e-06 -5.1011878e-07 -0.006567094 0 13312900 -0.0065670947 -0.0065670947 7.1907547e-08 1.9661248e-06 -1.2518907e-06 -4.9851153e-07 -0.0065670947 0 13313000 -0.0065670954 -0.0065670954 7.0166896e-08 1.9210103e-06 -1.2232136e-06 -4.8729601e-07 -0.0065670954 0 13313100 -0.006567096 -0.006567096 6.8447958e-08 1.8771453e-06 -1.1953457e-06 -4.7645571e-07 -0.006567096 0 13313200 -0.0065670967 -0.0065670967 6.6751687e-08 1.8344908e-06 -1.1682608e-06 -4.6597491e-07 -0.0065670967 0 13313300 -0.0065670973 -0.0065670973 6.5078896e-08 1.7930091e-06 -1.1419338e-06 -4.558387e-07 -0.0065670973 0 13313400 -0.006567098 -0.006567098 6.3430265e-08 1.7526639e-06 -1.1163402e-06 -4.4603289e-07 -0.006567098 0 13313500 -0.0065670986 -0.0065670986 6.180639e-08 1.7134198e-06 -1.0914567e-06 -4.3654396e-07 -0.0065670986 0 13313600 -0.0065670992 -0.0065670992 6.0207765e-08 1.6752428e-06 -1.0672605e-06 -4.2735904e-07 -0.0065670992 0 13313700 -0.0065670998 -0.0065670998 5.8634757e-08 1.6381001e-06 -1.0437299e-06 -4.1846593e-07 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-0.0065671193 0 13318300 -0.0065671197 -0.0065671197 1.1686674e-08 6.5296873e-07 -4.2274175e-07 -1.9516696e-07 -0.0065671197 0 13318400 -0.00656712 -0.00656712 1.1096831e-08 6.4142862e-07 -4.1549408e-07 -1.9264405e-07 -0.00656712 0 13318500 -0.0065671203 -0.0065671203 1.0519767e-08 6.3014223e-07 -4.0840605e-07 -1.9017688e-07 -0.0065671203 0 13318600 -0.0065671207 -0.0065671207 9.9551912e-09 6.1910277e-07 -4.0147336e-07 -1.8776383e-07 -0.0065671207 0 13318635 -0.0065671208 -0.0065671208 9.7604885e-09 6.1529606e-07 -3.9908284e-07 -1.8693176e-07 -0.0065671208 0 Loop time of 46.7842 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656703046201 -0.00656712076539 -0.00656712076864 Force two-norm initial, final = 2.5094e-05 1.80176e-06 Force max component initial, final = 2.02486e-05 2.92688e-07 Final line search alpha, max atom move = 1 2.92688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.865 | 42.865 | 42.865 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89903 | 0.89903 | 0.89903 | 0.0 | 1.92 Output | 0.0034528 | 0.0034528 | 0.0034528 | 0.0 | 0.01 Modify | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.02 Other | | 3.006 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13318635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13318635 -0.0065656326 -0.0065656326 0.0020475003 -0.0027671486 0.002729966 0.0061796835 -0.0065656326 0 13318700 -0.0065656363 -0.0065656363 3.3559097e-07 -6.6046581e-05 4.2547516e-05 2.4505838e-05 -0.0065656363 0 13318800 -0.0065656383 -0.0065656383 1.8688794e-07 5.0124471e-06 -3.0726784e-06 -1.3791049e-06 -0.0065656383 0 13318900 -0.0065656402 -0.0065656402 1.860156e-07 5.0422192e-06 -3.1499911e-06 -1.3341813e-06 -0.0065656402 0 13319000 -0.006565642 -0.006565642 1.8476504e-07 4.9073598e-06 -3.0638554e-06 -1.2892092e-06 -0.006565642 0 13319100 -0.0065656437 -0.0065656437 1.8330094e-07 4.7762676e-06 -2.9800706e-06 -1.2462942e-06 -0.0065656437 0 13319200 -0.0065656453 -0.0065656453 1.8164685e-07 4.6492736e-06 -2.8990336e-06 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-0.0065656989 0 13328300 -0.0065656992 -0.0065656992 2.4730229e-08 6.7643935e-07 -4.2223899e-07 -1.8000967e-07 -0.0065656992 0 13328400 -0.0065656995 -0.0065656995 2.4106425e-08 6.6568189e-07 -4.1565116e-07 -1.7771146e-07 -0.0065656995 0 13328500 -0.0065656997 -0.0065656997 2.3496056e-08 6.5515404e-07 -4.0920408e-07 -1.754618e-07 -0.0065656997 0 13328600 -0.0065657 -0.0065657 2.2898794e-08 6.4484971e-07 -4.02894e-07 -1.7325933e-07 -0.0065657 0 13328635 -0.0065657001 -0.0065657001 2.2692781e-08 6.4129489e-07 -4.0071716e-07 -1.7249938e-07 -0.0065657001 0 Loop time of 46.7832 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656563256808 -0.00656570008786 -0.00656570009045 Force two-norm initial, final = 1.98116e-05 1.60917e-06 Force max component initial, final = 1.63119e-05 2.50289e-07 Final line search alpha, max atom move = 1 2.50289e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.67 | 41.67 | 41.67 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2371 | 1.2371 | 1.2371 | 0.0 | 2.64 Output | 0.0034359 | 0.0034359 | 0.0034359 | 0.0 | 0.01 Modify | 0.073491 | 0.073491 | 0.073491 | 0.0 | 0.16 Other | | 3.799 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13328635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13328635 -0.0065647086 -0.0065647086 0.0013757454 -0.0017682719 0.0017486112 0.004146897 -0.0065647086 0 13328700 -0.0065647104 -0.0065647104 2.9391137e-07 -4.1938947e-05 2.6415181e-05 1.64055e-05 -0.0065647104 0 13328800 -0.0065647114 -0.0065647114 1.9699421e-07 3.7432082e-06 -2.2404321e-06 -9.1179344e-07 -0.0065647114 0 13328900 -0.0065647125 -0.0065647125 1.9368796e-07 3.7512624e-06 -2.2847706e-06 -8.8542794e-07 -0.0065647125 0 13329000 -0.0065647135 -0.0065647135 1.9025109e-07 3.6546311e-06 -2.2251504e-06 -8.5872738e-07 -0.0065647135 0 13329100 -0.0065647144 -0.0065647144 1.8680345e-07 3.5606725e-06 -2.1671123e-06 -8.3314989e-07 -0.0065647144 0 13329200 -0.0065647153 -0.0065647153 1.8335302e-07 3.4695906e-06 -2.1109098e-06 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-1.4561519e-07 -0.0065647497 0 13338300 -0.0065647499 -0.0065647499 2.5267602e-08 5.6582312e-07 -3.4613612e-07 -1.4388419e-07 -0.0065647499 0 13338400 -0.0065647501 -0.0065647501 2.4738971e-08 5.5759009e-07 -3.4118533e-07 -1.4218784e-07 -0.0065647501 0 13338500 -0.0065647503 -0.0065647503 2.422154e-08 5.495259e-07 -3.3633604e-07 -1.4052524e-07 -0.0065647503 0 13338600 -0.0065647505 -0.0065647505 2.3715014e-08 5.4162614e-07 -3.3158562e-07 -1.3889548e-07 -0.0065647505 0 13338635 -0.0065647506 -0.0065647506 2.3540257e-08 5.3889928e-07 -3.2994585e-07 -1.3833266e-07 -0.0065647506 0 Loop time of 46.7744 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656470859254 -0.0065647505704 -0.00656475057233 Force two-norm initial, final = 1.32036e-05 1.39105e-06 Force max component initial, final = 1.09475e-05 2.08825e-07 Final line search alpha, max atom move = 1 2.08825e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.926 | 41.926 | 41.926 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0519 | 1.0519 | 1.0519 | 0.0 | 2.25 Output | 0.024196 | 0.024196 | 0.024196 | 0.0 | 0.05 Modify | 0.088522 | 0.088522 | 0.088522 | 0.0 | 0.19 Other | | 3.684 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13338635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13338635 -0.0065640947 -0.0065640947 0.0009390878 -0.00034004601 0.00075681703 0.0024004924 -0.0065640947 0 13338700 -0.0065640953 -0.0065640953 2.0836819e-07 -1.3678552e-05 5.1597964e-06 9.1438603e-06 -0.0065640953 0 13338800 -0.0065640957 -0.0065640957 1.306365e-07 2.062254e-06 -1.2256266e-06 -4.4471791e-07 -0.0065640957 0 13338900 -0.0065640961 -0.0065640961 1.2774611e-07 2.0451448e-06 -1.2256631e-06 -4.3624343e-07 -0.0065640961 0 13339000 -0.0065640965 -0.0065640965 1.2487813e-07 1.9969103e-06 -1.1966736e-06 -4.2560232e-07 -0.0065640965 0 13339100 -0.0065640969 -0.0065640969 1.2206836e-07 1.9499972e-06 -1.1684539e-06 -4.153382e-07 -0.0065640969 0 13339200 -0.0065640973 -0.0065640973 1.1931667e-07 1.9044492e-06 -1.1410686e-06 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-9.8568082e-08 -0.0065641166 0 13348300 -0.0065641167 -0.0065641167 1.7096141e-08 3.7912573e-07 -2.3025564e-07 -9.7581667e-08 -0.0065641167 0 13348400 -0.0065641168 -0.0065641168 1.6764557e-08 3.7427834e-07 -2.2737191e-07 -9.6612758e-08 -0.0065641168 0 13348500 -0.006564117 -0.006564117 1.6439478e-08 3.6952119e-07 -2.2454182e-07 -9.566094e-08 -0.006564117 0 13348600 -0.0065641171 -0.0065641171 1.6120754e-08 3.6485208e-07 -2.2176402e-07 -9.47258e-08 -0.0065641171 0 13348635 -0.0065641172 -0.0065641172 1.6010672e-08 3.6323827e-07 -2.2080391e-07 -9.440235e-08 -0.0065641172 0 Loop time of 46.8985 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656409473697 -0.00656411715582 -0.00656411715719 Force two-norm initial, final = 7.02975e-06 1.16683e-06 Force max component initial, final = 6.3377e-06 1.80771e-07 Final line search alpha, max atom move = 1 1.80771e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.376 | 42.376 | 42.376 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1499 | 1.1499 | 1.1499 | 0.0 | 2.45 Output | 0.065693 | 0.065693 | 0.065693 | 0.0 | 0.14 Modify | 0.052681 | 0.052681 | 0.052681 | 0.0 | 0.11 Other | | 3.254 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13348635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13348635 -0.0065642867 -0.0065642867 -0.0002303613 0.00018693596 -0.00022276075 -0.00065525911 -0.0065642867 0 13348700 -0.0065642868 -0.0065642868 -3.6762968e-08 5.5412563e-06 -2.8831652e-06 -2.7683799e-06 -0.0065642868 0 13348800 -0.0065642869 -0.0065642869 -1.9885119e-08 -4.8334466e-08 1.6598173e-08 -2.7919065e-08 -0.0065642869 0 13348900 -0.006564287 -0.006564287 -1.9243372e-08 -5.4178915e-08 2.4579973e-08 -2.8131173e-08 -0.006564287 0 13349000 -0.0065642872 -0.0065642872 -1.8610613e-08 -4.7890186e-08 2.0926466e-08 -2.8868118e-08 -0.0065642872 0 13349100 -0.0065642873 -0.0065642873 -1.8001256e-08 -4.1808749e-08 1.7378026e-08 -2.9573043e-08 -0.0065642873 0 13349200 -0.0065642874 -0.0065642874 -1.7414493e-08 -3.5960722e-08 1.3965969e-08 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-0.0065642958 -3.6942463e-09 8.1852974e-08 -5.4022733e-08 -3.891298e-08 -0.0065642958 0 13357400 -0.0065642959 -0.0065642959 -3.6886145e-09 8.1599605e-08 -5.3862339e-08 -3.880311e-08 -0.0065642959 0 13357500 -0.006564296 -0.006564296 -3.6840988e-09 8.1335648e-08 -5.3695793e-08 -3.8692152e-08 -0.006564296 0 13357600 -0.0065642961 -0.0065642961 -3.680673e-09 8.106158e-08 -5.3523375e-08 -3.8580224e-08 -0.0065642961 0 13357700 -0.0065642962 -0.0065642962 -3.6782822e-09 8.0777826e-08 -5.3345318e-08 -3.8467354e-08 -0.0065642962 0 13357800 -0.0065642963 -0.0065642963 -3.6769177e-09 8.0484798e-08 -5.3161912e-08 -3.8353639e-08 -0.0065642963 0 13357900 -0.0065642964 -0.0065642964 -3.6765059e-09 8.0182927e-08 -5.2973355e-08 -3.823909e-08 -0.0065642964 0 13358000 -0.0065642965 -0.0065642965 -3.6770226e-09 7.9872617e-08 -5.2779903e-08 -3.8123782e-08 -0.0065642965 0 13358100 -0.0065642965 -0.0065642965 -3.6784538e-09 7.9554211e-08 -5.2581786e-08 -3.8007787e-08 -0.0065642965 0 13358200 -0.0065642966 -0.0065642966 -3.6807353e-09 7.922811e-08 -5.2379198e-08 -3.7891118e-08 -0.0065642966 0 13358300 -0.0065642967 -0.0065642967 -3.6838448e-09 7.8894678e-08 -5.2172366e-08 -3.7773846e-08 -0.0065642967 0 13358400 -0.0065642968 -0.0065642968 -3.687757e-09 7.8554241e-08 -5.1961494e-08 -3.7656018e-08 -0.0065642968 0 13358500 -0.0065642969 -0.0065642969 -3.6924256e-09 7.820715e-08 -5.1746768e-08 -3.7537659e-08 -0.0065642969 0 13358600 -0.006564297 -0.006564297 -3.6978374e-09 7.7853696e-08 -5.1528372e-08 -3.7418836e-08 -0.006564297 0 13358635 -0.006564297 -0.006564297 -3.6998988e-09 7.7728552e-08 -5.1451111e-08 -3.7377138e-08 -0.006564297 0 Loop time of 46.593 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656428669289 -0.00656429700844 -0.00656429700931 Force two-norm initial, final = 2.20342e-06 9.32642e-07 Force max component initial, final = 1.7301e-06 1.58045e-07 Final line search alpha, max atom move = 1 1.58045e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.462 | 41.462 | 41.462 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2096 | 1.2096 | 1.2096 | 0.0 | 2.60 Output | 0.044215 | 0.044215 | 0.044215 | 0.0 | 0.09 Modify | 0.047824 | 0.047824 | 0.047824 | 0.0 | 0.10 Other | | 3.829 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13358635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13358635 -0.0065650174 -0.0065650174 -0.00099830071 0.0011482881 -0.0011741661 -0.0029690241 -0.0065650174 0 13358700 -0.0065650181 -0.0065650181 -2.7944937e-07 2.878875e-05 -1.7251173e-05 -1.2375925e-05 -0.0065650181 0 13358800 -0.0065650184 -0.0065650184 -2.1247526e-07 -1.9135302e-06 1.0868664e-06 1.8923799e-07 -0.0065650184 0 13358900 -0.0065650187 -0.0065650187 -2.0622862e-07 -1.9311439e-06 1.125036e-06 1.8742201e-07 -0.0065650187 0 13359000 -0.006565019 -0.006565019 -2.0012677e-07 -1.8790575e-06 1.0949886e-06 1.8368852e-07 -0.006565019 0 13359100 -0.0065650193 -0.0065650193 -1.942522e-07 -1.8283237e-06 1.0656062e-06 1.7996093e-07 -0.0065650193 0 13359200 -0.0065650196 -0.0065650196 -1.8859525e-07 -1.7790945e-06 1.037073e-06 1.7623576e-07 -0.0065650196 0 13359300 -0.0065650199 -0.0065650199 -1.8314651e-07 -1.7313241e-06 1.0093649e-06 1.7251966e-07 -0.0065650199 0 13359400 -0.0065650201 -0.0065650201 -1.7789701e-07 -1.6849675e-06 9.8245779e-07 1.688187e-07 -0.0065650201 0 13359500 -0.0065650204 -0.0065650204 -1.7283823e-07 -1.6399812e-06 9.5632822e-07 1.6513833e-07 -0.0065650204 0 13359600 -0.0065650206 -0.0065650206 -1.6796208e-07 -1.5963231e-06 9.3095341e-07 1.6148344e-07 -0.0065650206 0 13359700 -0.0065650209 -0.0065650209 -1.6326085e-07 -1.5539522e-06 9.0631123e-07 1.5785846e-07 -0.0065650209 0 13359800 -0.0065650211 -0.0065650211 -1.5872723e-07 -1.5128291e-06 8.8238013e-07 1.5426726e-07 -0.0065650211 0 13359900 -0.0065650213 -0.0065650213 -1.5435423e-07 -1.4729153e-06 8.5913924e-07 1.5071339e-07 -0.0065650213 0 13360000 -0.0065650215 -0.0065650215 -1.5013522e-07 -1.4341738e-06 8.3656822e-07 1.4719991e-07 -0.0065650215 0 13360100 -0.0065650217 -0.0065650217 -1.4606389e-07 -1.3965686e-06 8.1464733e-07 1.4372956e-07 -0.0065650217 0 13360200 -0.0065650219 -0.0065650219 -1.421342e-07 -1.3600648e-06 7.9335741e-07 1.4030473e-07 -0.0065650219 0 13360300 -0.0065650221 -0.0065650221 -1.3834043e-07 -1.3246286e-06 7.7267984e-07 1.369275e-07 -0.0065650221 0 13360400 -0.0065650223 -0.0065650223 -1.3467711e-07 -1.2902275e-06 7.5259651e-07 1.3359965e-07 -0.0065650223 0 13360500 -0.0065650225 -0.0065650225 -1.3113901e-07 -1.2568297e-06 7.330899e-07 1.3032274e-07 -0.0065650225 0 13360600 -0.0065650227 -0.0065650227 -1.2772116e-07 -1.2244045e-06 7.1414294e-07 1.2709804e-07 -0.0065650227 0 13360700 -0.0065650228 -0.0065650228 -1.2441883e-07 -1.1929222e-06 6.9573905e-07 1.2392663e-07 -0.0065650228 0 13360800 -0.006565023 -0.006565023 -1.2122749e-07 -1.162354e-06 6.7786219e-07 1.2080936e-07 -0.006565023 0 13360900 -0.0065650231 -0.0065650231 -1.1814279e-07 -1.1326721e-06 6.6049676e-07 1.1774694e-07 -0.0065650231 0 13361000 -0.0065650233 -0.0065650233 -1.1516063e-07 -1.1038494e-06 6.436276e-07 1.1473986e-07 -0.0065650233 0 13361100 -0.0065650235 -0.0065650235 -1.1227706e-07 -1.0758597e-06 6.2723999e-07 1.117885e-07 -0.0065650235 0 13361200 -0.0065650236 -0.0065650236 -1.0948829e-07 -1.0486777e-06 6.1131971e-07 1.0889308e-07 -0.0065650236 0 13361300 -0.0065650238 -0.0065650238 -1.0679073e-07 -1.0222787e-06 5.9585288e-07 1.0605368e-07 -0.0065650238 0 13361400 -0.0065650239 -0.0065650239 -1.0418093e-07 -9.9663917e-07 5.8082608e-07 1.0327031e-07 -0.0065650239 0 13361500 -0.006565024 -0.006565024 -1.016556e-07 -9.7173585e-07 5.6622625e-07 1.0054281e-07 -0.006565024 0 13361600 -0.0065650242 -0.0065650242 -9.9211581e-08 -9.4754648e-07 5.5204076e-07 9.7870976e-08 -0.0065650242 0 13361700 -0.0065650243 -0.0065650243 -9.6845854e-08 -9.240494e-07 5.3825732e-07 9.525451e-08 -0.0065650243 0 13361800 -0.0065650244 -0.0065650244 -9.4555529e-08 -9.0122366e-07 5.2486403e-07 9.2693036e-08 -0.0065650244 0 13361900 -0.0065650246 -0.0065650246 -9.2337853e-08 -8.7904895e-07 5.1184932e-07 9.0186067e-08 -0.0065650246 0 13362000 -0.0065650247 -0.0065650247 -9.0190159e-08 -8.5750561e-07 4.9920199e-07 8.7733142e-08 -0.0065650247 0 13362100 -0.0065650248 -0.0065650248 -8.81099e-08 -8.3657455e-07 4.8691117e-07 8.5333676e-08 -0.0065650248 0 13362200 -0.0065650249 -0.0065650249 -8.6094673e-08 -8.1623735e-07 4.7496629e-07 8.2987041e-08 -0.0065650249 0 13362300 -0.0065650251 -0.0065650251 -8.4142119e-08 -7.9647607e-07 4.6335712e-07 8.0692596e-08 -0.0065650251 0 13362400 -0.0065650252 -0.0065650252 -8.2250007e-08 -7.7727341e-07 4.5207374e-07 7.8449646e-08 -0.0065650252 0 13362500 -0.0065650253 -0.0065650253 -8.0416202e-08 -7.5861257e-07 4.4110651e-07 7.6257446e-08 -0.0065650253 0 13362600 -0.0065650254 -0.0065650254 -7.8638628e-08 -7.4047727e-07 4.304461e-07 7.4115282e-08 -0.0065650254 0 13362700 -0.0065650255 -0.0065650255 -7.6915314e-08 -7.2285173e-07 4.2008344e-07 7.202235e-08 -0.0065650255 0 13362800 -0.0065650256 -0.0065650256 -7.5244371e-08 -7.0572072e-07 4.1000975e-07 6.9977851e-08 -0.0065650256 0 13362900 -0.0065650257 -0.0065650257 -7.3623979e-08 -6.890694e-07 4.002165e-07 6.7980967e-08 -0.0065650257 0 13363000 -0.0065650258 -0.0065650258 -7.2052374e-08 -6.7288344e-07 3.9069543e-07 6.603089e-08 -0.0065650258 0 13363100 -0.0065650259 -0.0065650259 -7.0527888e-08 -6.5714893e-07 3.814385e-07 6.4126766e-08 -0.0065650259 0 13363200 -0.0065650261 -0.0065650261 -6.9048903e-08 -6.4185243e-07 3.7243796e-07 6.2267757e-08 -0.0065650261 0 13363300 -0.0065650262 -0.0065650262 -6.7613869e-08 -6.2698086e-07 3.6368625e-07 6.0452999e-08 -0.0065650262 0 13363400 -0.0065650263 -0.0065650263 -6.6221295e-08 -6.125216e-07 3.5517607e-07 5.8681647e-08 -0.0065650263 0 13363500 -0.0065650264 -0.0065650264 -6.486975e-08 -5.984624e-07 3.4690032e-07 5.6952836e-08 -0.0065650264 0 13363600 -0.0065650265 -0.0065650265 -6.3557838e-08 -5.8479136e-07 3.3885212e-07 5.5265724e-08 -0.0065650265 0 13363700 -0.0065650266 -0.0065650266 -6.2284253e-08 -5.7149698e-07 3.3102479e-07 5.3619431e-08 -0.0065650266 0 13363800 -0.0065650267 -0.0065650267 -6.1047708e-08 -5.5856813e-07 3.2341188e-07 5.2013127e-08 -0.0065650267 0 13363900 -0.0065650268 -0.0065650268 -5.984698e-08 -5.4599398e-07 3.1600709e-07 5.044595e-08 -0.0065650268 0 13364000 -0.0065650269 -0.0065650269 -5.8680878e-08 -5.3376407e-07 3.0880435e-07 4.8917083e-08 -0.0065650269 0 13364100 -0.006565027 -0.006565027 -5.7548273e-08 -5.2186823e-07 3.0179775e-07 4.7425662e-08 -0.006565027 0 13364200 -0.006565027 -0.006565027 -5.6448059e-08 -5.1029664e-07 2.9498158e-07 4.5970883e-08 -0.006565027 0 13364300 -0.0065650271 -0.0065650271 -5.5379194e-08 -4.9903976e-07 2.8835027e-07 4.455191e-08 -0.0065650271 0 13364400 -0.0065650272 -0.0065650272 -5.4340642e-08 -4.8808835e-07 2.8189845e-07 4.3167971e-08 -0.0065650272 0 13364500 -0.0065650273 -0.0065650273 -5.3331431e-08 -4.7743342e-07 2.756209e-07 4.1818234e-08 -0.0065650273 0 13364600 -0.0065650274 -0.0065650274 -5.2350631e-08 -4.6706635e-07 2.6951255e-07 4.0501909e-08 -0.0065650274 0 13364700 -0.0065650275 -0.0065650275 -5.1397302e-08 -4.5697866e-07 2.6356849e-07 3.9218266e-08 -0.0065650275 0 13364800 -0.0065650276 -0.0065650276 -5.0470598e-08 -4.4716223e-07 2.5778395e-07 3.7966486e-08 -0.0065650276 0 13364900 -0.0065650277 -0.0065650277 -4.9569653e-08 -4.3760913e-07 2.5215433e-07 3.6745841e-08 -0.0065650277 0 13365000 -0.0065650278 -0.0065650278 -4.8693653e-08 -4.2831171e-07 2.4667514e-07 3.5555612e-08 -0.0065650278 0 13365100 -0.0065650279 -0.0065650279 -4.7841812e-08 -4.1926253e-07 2.4134204e-07 3.4395053e-08 -0.0065650279 0 13365200 -0.006565028 -0.006565028 -4.7013376e-08 -4.1045439e-07 2.3615082e-07 3.3263446e-08 -0.006565028 0 13365300 -0.006565028 -0.006565028 -4.6207604e-08 -4.0188029e-07 2.3109737e-07 3.2160103e-08 -0.006565028 0 13365400 -0.0065650281 -0.0065650281 -4.5423791e-08 -3.9353346e-07 2.2617775e-07 3.1084335e-08 -0.0065650281 0 13365500 -0.0065650282 -0.0065650282 -4.4661268e-08 -3.8540736e-07 2.2138811e-07 3.0035448e-08 -0.0065650282 0 13365600 -0.0065650283 -0.0065650283 -4.3919345e-08 -3.7749559e-07 2.1672473e-07 2.9012827e-08 -0.0065650283 0 13365700 -0.0065650284 -0.0065650284 -4.319742e-08 -3.69792e-07 2.1218396e-07 2.8015781e-08 -0.0065650284 0 13365800 -0.0065650285 -0.0065650285 -4.2494857e-08 -3.622906e-07 2.0776233e-07 2.7043695e-08 -0.0065650285 0 13365900 -0.0065650286 -0.0065650286 -4.1811074e-08 -3.5498559e-07 2.0345642e-07 2.6095941e-08 -0.0065650286 0 13366000 -0.0065650287 -0.0065650287 -4.1145493e-08 -3.4787132e-07 1.9926293e-07 2.5171918e-08 -0.0065650287 0 13366100 -0.0065650287 -0.0065650287 -4.0497544e-08 -3.4094236e-07 1.9517867e-07 2.4271051e-08 -0.0065650287 0 13366200 -0.0065650288 -0.0065650288 -3.986673e-08 -3.3419341e-07 1.9120051e-07 2.3392708e-08 -0.0065650288 0 13366300 -0.0065650289 -0.0065650289 -3.9252507e-08 -3.2761934e-07 1.8732546e-07 2.2536369e-08 -0.0065650289 0 13366400 -0.006565029 -0.006565029 -3.8654372e-08 -3.2121516e-07 1.8355059e-07 2.1701455e-08 -0.006565029 0 13366500 -0.0065650291 -0.0065650291 -3.8071864e-08 -3.1497607e-07 1.7987306e-07 2.0887424e-08 -0.0065650291 0 13366600 -0.0065650292 -0.0065650292 -3.7504493e-08 -3.0889736e-07 1.7629012e-07 2.0093763e-08 -0.0065650292 0 13366700 -0.0065650292 -0.0065650292 -3.6951822e-08 -3.0297452e-07 1.7279911e-07 1.9319939e-08 -0.0065650292 0 13366800 -0.0065650293 -0.0065650293 -3.6413411e-08 -2.972031e-07 1.6939743e-07 1.8565443e-08 -0.0065650293 0 13366900 -0.0065650294 -0.0065650294 -3.5888833e-08 -2.9157888e-07 1.6608258e-07 1.7829796e-08 -0.0065650294 0 13367000 -0.0065650295 -0.0065650295 -3.5377688e-08 -2.8609769e-07 1.6285212e-07 1.7112503e-08 -0.0065650295 0 13367100 -0.0065650296 -0.0065650296 -3.4879576e-08 -2.807555e-07 1.5970367e-07 1.6413105e-08 -0.0065650296 0 13367200 -0.0065650296 -0.0065650296 -3.4394117e-08 -2.7554844e-07 1.5663495e-07 1.5731131e-08 -0.0065650296 0 13367300 -0.0065650297 -0.0065650297 -3.3920936e-08 -2.7047269e-07 1.5364374e-07 1.5066145e-08 -0.0065650297 0 13367400 -0.0065650298 -0.0065650298 -3.3459682e-08 -2.6552462e-07 1.5072787e-07 1.4417709e-08 -0.0065650298 0 13367500 -0.0065650299 -0.0065650299 -3.3010007e-08 -2.6070066e-07 1.4788525e-07 1.378539e-08 -0.0065650299 0 13367600 -0.00656503 -0.00656503 -3.2571579e-08 -2.5599735e-07 1.4511383e-07 1.3168779e-08 -0.00656503 0 13367700 -0.00656503 -0.00656503 -3.2144067e-08 -2.5141132e-07 1.4241165e-07 1.256747e-08 -0.00656503 0 13367800 -0.0065650301 -0.0065650301 -3.1727155e-08 -2.4693932e-07 1.397768e-07 1.1981063e-08 -0.0065650301 0 13367900 -0.0065650302 -0.0065650302 -3.1320547e-08 -2.4257824e-07 1.3720741e-07 1.1409189e-08 -0.0065650302 0 13368000 -0.0065650303 -0.0065650303 -3.0923946e-08 -2.3832498e-07 1.3470168e-07 1.0851465e-08 -0.0065650303 0 13368100 -0.0065650304 -0.0065650304 -3.0537072e-08 -2.3417657e-07 1.3225784e-07 1.0307514e-08 -0.0065650304 0 13368200 -0.0065650304 -0.0065650304 -3.0159635e-08 -2.3013014e-07 1.2987423e-07 9.7770009e-09 -0.0065650304 0 13368300 -0.0065650305 -0.0065650305 -2.9791383e-08 -2.2618288e-07 1.2754916e-07 9.259563e-09 -0.0065650305 0 13368400 -0.0065650306 -0.0065650306 -2.9432045e-08 -2.2233207e-07 1.2528107e-07 8.7548701e-09 -0.0065650306 0 13368500 -0.0065650307 -0.0065650307 -2.9081374e-08 -2.1857508e-07 1.2306836e-07 8.2625949e-09 -0.0065650307 0 13368600 -0.0065650307 -0.0065650307 -2.8739131e-08 -2.1490936e-07 1.2090955e-07 7.7824128e-09 -0.0065650307 0 13368635 -0.0065650308 -0.0065650308 -2.8621295e-08 -2.1364746e-07 1.2016643e-07 7.6171471e-09 -0.0065650308 0 Loop time of 46.5704 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656501735415 -0.00656503077291 -0.00656503077369 Force two-norm initial, final = 9.15428e-06 8.79959e-07 Force max component initial, final = 7.83907e-06 1.38666e-07 Final line search alpha, max atom move = 1 1.38666e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.352 | 42.352 | 42.352 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8593 | 0.8593 | 0.8593 | 0.0 | 1.85 Output | 0.024749 | 0.024749 | 0.024749 | 0.0 | 0.05 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.27 Other | | 3.208 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13368635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13368635 -0.0065662471 -0.0065662471 -0.0016850241 0.0020783817 -0.00209076 -0.005042694 -0.0065662471 0 13368700 -0.0065662493 -0.0065662493 -5.230553e-07 5.1602004e-05 -3.1793409e-05 -2.1377762e-05 -0.0065662493 0 13368800 -0.0065662502 -0.0065662502 -4.135111e-07 -3.3439975e-06 1.9081652e-06 1.952989e-07 -0.0065662502 0 13368900 -0.0065662511 -0.0065662511 -4.0083379e-07 -3.3856092e-06 1.9831778e-06 1.9993002e-07 -0.0065662511 0 13369000 -0.006566252 -0.006566252 -3.8850989e-07 -3.3007895e-06 1.9346939e-06 2.0056592e-07 -0.006566252 0 13369100 -0.0065662529 -0.0065662529 -3.7668036e-07 -3.2180279e-06 1.8871467e-06 2.0084009e-07 -0.0065662529 0 13369200 -0.0065662537 -0.0065662537 -3.6532218e-07 -3.1376139e-06 1.8408793e-06 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3.3999097e-08 -0.0065662779 0 13378300 -0.0065662781 -0.0065662781 -5.8182297e-08 -4.9674446e-07 2.8902975e-07 3.3167816e-08 -0.0065662781 0 13378400 -0.0065662782 -0.0065662782 -5.7473146e-08 -4.8946845e-07 2.8469462e-07 3.2354389e-08 -0.0065662782 0 13378500 -0.0065662783 -0.0065662783 -5.677999e-08 -4.823545e-07 2.8045614e-07 3.155839e-08 -0.0065662783 0 13378600 -0.0065662784 -0.0065662784 -5.6102375e-08 -4.7539838e-07 2.7631181e-07 3.0779447e-08 -0.0065662784 0 13378635 -0.0065662785 -0.0065662785 -5.5868809e-08 -4.7300026e-07 2.7488307e-07 3.0510764e-08 -0.0065662785 0 Loop time of 46.6214 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656624706254 -0.0065662784604 -0.0065662784616 Force two-norm initial, final = 1.57537e-05 1.09599e-06 Force max component initial, final = 1.33133e-05 1.85801e-07 Final line search alpha, max atom move = 1 1.85801e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.019 | 42.019 | 42.019 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80642 | 0.80642 | 0.80642 | 0.0 | 1.73 Output | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.05 Modify | 0.068342 | 0.068342 | 0.068342 | 0.0 | 0.15 Other | | 3.702 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13378635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13378635 -0.0065678983 -0.0065678983 -0.0022335981 0.0029710865 -0.0029629057 -0.0067089752 -0.0065678983 0 13378700 -0.0065679024 -0.0065679024 -7.2147141e-07 7.3785927e-05 -4.6879444e-05 -2.9070898e-05 -0.0065679024 0 13378800 -0.0065679043 -0.0065679043 -5.8045899e-07 -4.1185474e-06 2.361595e-06 1.5575389e-08 -0.0065679043 0 13378900 -0.006567906 -0.006567906 -5.6210391e-07 -4.1999846e-06 2.4816075e-06 3.2065326e-08 -0.006567906 0 13379000 -0.0065679077 -0.0065679077 -5.4431421e-07 -4.0993652e-06 2.4244157e-06 4.2006846e-08 -0.0065679077 0 13379100 -0.0065679094 -0.0065679094 -5.2727535e-07 -4.0010117e-06 2.3681425e-06 5.1043121e-08 -0.0065679094 0 13379200 -0.0065679109 -0.0065679109 -5.1095064e-07 -3.9053614e-06 2.313291e-06 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2.6850391e-08 -0.0065679582 0 13388300 -0.0065679585 -0.0065679585 -8.4335795e-08 -6.8359238e-07 4.0450959e-07 2.6075402e-08 -0.0065679585 0 13388400 -0.0065679587 -0.0065679587 -8.3356936e-08 -6.7423089e-07 3.9884409e-07 2.5315988e-08 -0.0065679587 0 13388500 -0.0065679589 -0.0065679589 -8.2399322e-08 -6.6506977e-07 3.9329998e-07 2.4571823e-08 -0.0065679589 0 13388600 -0.0065679591 -0.0065679591 -8.1462359e-08 -6.561039e-07 3.8787416e-07 2.384266e-08 -0.0065679591 0 13388635 -0.0065679592 -0.0065679592 -8.1139197e-08 -6.5301103e-07 3.860025e-07 2.359094e-08 -0.0065679592 0 Loop time of 46.5313 on 1 procs for 10000 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656789829763 -0.00656795920512 -0.0065679592073 Force two-norm initial, final = 2.1358e-05 1.4766e-06 Force max component initial, final = 1.77105e-05 3.06134e-07 Final line search alpha, max atom move = 1 3.06134e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.993 | 41.993 | 41.993 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2406 | 1.2406 | 1.2406 | 0.0 | 2.67 Output | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.05 Modify | 0.047729 | 0.047729 | 0.047729 | 0.0 | 0.10 Other | | 3.226 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13388635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13388635 -0.006569843 -0.006569843 -0.0025773963 0.0038129099 -0.0037739279 -0.0077711709 -0.006569843 0 13388700 -0.006569849 -0.006569849 -8.2716447e-07 9.4766036e-05 -6.2727673e-05 -3.4519856e-05 -0.006569849 0 13388800 -0.0065698517 -0.0065698517 -6.6980434e-07 -4.0832509e-06 2.3447213e-06 -2.7088348e-07 -0.0065698517 0 13388900 -0.0065698543 -0.0065698543 -6.4819955e-07 -4.2210046e-06 2.5178866e-06 -2.4148064e-07 -0.0065698543 0 13389000 -0.0065698568 -0.0065698568 -6.2729739e-07 -4.1232802e-06 2.4626927e-06 -2.2130471e-07 -0.0065698568 0 13389100 -0.0065698592 -0.0065698592 -6.0731156e-07 -4.0275435e-06 2.4081404e-06 -2.0253157e-07 -0.0065698592 0 13389200 -0.0065698615 -0.0065698615 -5.8819586e-07 -3.9343843e-06 2.3548873e-06 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-2.2076372e-08 -0.0065698911 0 13391100 -0.0065698922 -0.0065698922 -3.4369239e-07 -2.5690974e-06 1.5563652e-06 -1.8344907e-08 -0.0065698922 0 13391200 -0.0065698934 -0.0065698934 -3.3525217e-07 -2.5147022e-06 1.5238935e-06 -1.4947831e-08 -0.0065698934 0 13391300 -0.0065698945 -0.0065698945 -3.2712125e-07 -2.4617262e-06 1.4922243e-06 -1.1861916e-08 -0.0065698945 0 13391400 -0.0065698956 -0.0065698956 -3.1928576e-07 -2.4101298e-06 1.4613379e-06 -9.0654603e-09 -0.0065698956 0 13391500 -0.0065698966 -0.0065698966 -3.1173256e-07 -2.3598745e-06 1.4312149e-06 -6.5381513e-09 -0.0065698966 0 13391600 -0.0065698976 -0.0065698976 -3.0444917e-07 -2.310923e-06 1.4018365e-06 -4.2610109e-09 -0.0065698976 0 13391700 -0.0065698986 -0.0065698986 -2.9742372e-07 -2.2632389e-06 1.373184e-06 -2.216234e-09 -0.0065698986 0 13391800 -0.0065698996 -0.0065698996 -2.9064497e-07 -2.216787e-06 1.3452394e-06 -3.8725226e-10 -0.0065698996 0 13391900 -0.0065699006 -0.0065699006 -2.8410224e-07 -2.1715331e-06 1.3179849e-06 1.2414901e-09 -0.0065699006 0 13392000 -0.0065699015 -0.0065699015 -2.7778537e-07 -2.1274437e-06 1.2914031e-06 2.6844974e-09 -0.0065699015 0 13392100 -0.0065699024 -0.0065699024 -2.7168471e-07 -2.0844866e-06 1.2654772e-06 3.9553239e-09 -0.0065699024 0 13392200 -0.0065699032 -0.0065699032 -2.6579108e-07 -2.0426304e-06 1.2401904e-06 5.0666724e-09 -0.0065699032 0 13392300 -0.0065699041 -0.0065699041 -2.6009578e-07 -2.0018444e-06 1.2155267e-06 6.030361e-09 -0.0065699041 0 13392400 -0.0065699049 -0.0065699049 -2.5459049e-07 -1.962099e-06 1.1914701e-06 6.8574888e-09 -0.0065699049 0 13392500 -0.0065699057 -0.0065699057 -2.4926735e-07 -1.9233655e-06 1.1680051e-06 7.5583428e-09 -0.0065699057 0 13392600 -0.0065699065 -0.0065699065 -2.4411882e-07 -1.8856158e-06 1.1451167e-06 8.1426066e-09 -0.0065699065 0 13392700 -0.0065699073 -0.0065699073 -2.3913776e-07 -1.8488227e-06 1.1227901e-06 8.6192855e-09 -0.0065699073 0 13392800 -0.0065699081 -0.0065699081 -2.3431736e-07 -1.8129598e-06 1.1010109e-06 8.996784e-09 -0.0065699081 0 13392900 -0.0065699088 -0.0065699088 -2.2965114e-07 -1.7780014e-06 1.079765e-06 9.2829525e-09 -0.0065699088 0 13393000 -0.0065699096 -0.0065699096 -2.2513291e-07 -1.7439226e-06 1.0590387e-06 9.4851091e-09 -0.0065699096 0 13393100 -0.0065699103 -0.0065699103 -2.207568e-07 -1.7106991e-06 1.0388186e-06 9.6100777e-09 -0.0065699103 0 13393200 -0.006569911 -0.006569911 -2.1651719e-07 -1.6783074e-06 1.0190916e-06 9.6642288e-09 -0.006569911 0 13393300 -0.0065699117 -0.0065699117 -2.1240872e-07 -1.6467247e-06 9.9984501e-07 9.6535113e-09 -0.0065699117 0 13393400 -0.0065699123 -0.0065699123 -2.084263e-07 -1.6159286e-06 9.8106632e-07 9.5834254e-09 -0.0065699123 0 13393500 -0.006569913 -0.006569913 -2.0456503e-07 -1.5858977e-06 9.6274346e-07 9.4591605e-09 -0.006569913 0 13393600 -0.0065699137 -0.0065699137 -2.0082029e-07 -1.5566109e-06 9.4486459e-07 9.2854888e-09 -0.0065699137 0 13393700 -0.0065699143 -0.0065699143 -1.9718762e-07 -1.5280479e-06 9.2741817e-07 9.0668846e-09 -0.0065699143 0 13393800 -0.0065699149 -0.0065699149 -1.9366279e-07 -1.5001889e-06 9.1039299e-07 8.8075152e-09 -0.0065699149 0 13393900 -0.0065699156 -0.0065699156 -1.9024175e-07 -1.4730146e-06 8.937781e-07 8.5112305e-09 -0.0065699156 0 13394000 -0.0065699162 -0.0065699162 -1.8692062e-07 -1.4465063e-06 8.775628e-07 8.1816451e-09 -0.0065699162 0 13394100 -0.0065699168 -0.0065699168 -1.8369572e-07 -1.4206459e-06 8.6173671e-07 7.8220777e-09 -0.0065699168 0 13394200 -0.0065699173 -0.0065699173 -1.805635e-07 -1.3954158e-06 8.4628969e-07 7.4356478e-09 -0.0065699173 0 13394300 -0.0065699179 -0.0065699179 -1.7752058e-07 -1.3707989e-06 8.3121186e-07 7.0252393e-09 -0.0065699179 0 13394400 -0.0065699185 -0.0065699185 -1.7456373e-07 -1.3467783e-06 8.1649362e-07 6.5935232e-09 -0.0065699185 0 13394500 -0.0065699191 -0.0065699191 -1.7168985e-07 -1.3233381e-06 8.0212558e-07 6.1429684e-09 -0.0065699191 0 13394600 -0.0065699196 -0.0065699196 -1.6889597e-07 -1.3004624e-06 7.8809861e-07 5.6758968e-09 -0.0065699196 0 13394700 -0.0065699201 -0.0065699201 -1.6617926e-07 -1.2781361e-06 7.7440384e-07 5.1944256e-09 -0.0065699201 0 13394800 -0.0065699207 -0.0065699207 -1.63537e-07 -1.2563441e-06 7.6103261e-07 4.7005205e-09 -0.0065699207 0 13394900 -0.0065699212 -0.0065699212 -1.6096659e-07 -1.2350723e-06 7.4797648e-07 4.1960191e-09 -0.0065699212 0 13395000 -0.0065699217 -0.0065699217 -1.5846552e-07 -1.2143064e-06 7.3522726e-07 3.6825846e-09 -0.0065699217 0 13395100 -0.0065699222 -0.0065699222 -1.5603141e-07 -1.194033e-06 7.2277693e-07 3.1617991e-09 -0.0065699222 0 13395200 -0.0065699228 -0.0065699228 -1.5366197e-07 -1.1742387e-06 7.1061772e-07 2.6350772e-09 -0.0065699228 0 13395300 -0.0065699233 -0.0065699233 -1.51355e-07 -1.1549108e-06 6.9874206e-07 2.1037531e-09 -0.0065699233 0 13395400 -0.0065699238 -0.0065699238 -1.4910839e-07 -1.1360368e-06 6.8714256e-07 1.5690335e-09 -0.0065699238 0 13395500 -0.0065699242 -0.0065699242 -1.469201e-07 -1.1176044e-06 6.7581206e-07 1.0320421e-09 -0.0065699242 0 13395600 -0.0065699247 -0.0065699247 -1.447882e-07 -1.099602e-06 6.6474355e-07 4.9381988e-10 -0.0065699247 0 13395700 -0.0065699252 -0.0065699252 -1.4271082e-07 -1.082018e-06 6.5393025e-07 -4.4705988e-11 -0.0065699252 0 13395800 -0.0065699257 -0.0065699257 -1.4068616e-07 -1.0648413e-06 6.4336552e-07 -5.8266159e-10 -0.0065699257 0 13395900 -0.0065699261 -0.0065699261 -1.3871253e-07 -1.0480612e-06 6.330429e-07 -1.1192869e-09 -0.0065699261 0 13396000 -0.0065699266 -0.0065699266 -1.3678823e-07 -1.031667e-06 6.2295615e-07 -1.653813e-09 -0.0065699266 0 13396100 -0.006569927 -0.006569927 -1.349117e-07 -1.0156486e-06 6.1309915e-07 -2.1856184e-09 -0.006569927 0 13396200 -0.0065699275 -0.0065699275 -1.330814e-07 -9.9999607e-07 6.0346595e-07 -2.7140891e-09 -0.0065699275 0 13396300 -0.0065699279 -0.0065699279 -1.3129587e-07 -9.8469969e-07 5.9405079e-07 -3.2387006e-09 -0.0065699279 0 13396400 -0.0065699284 -0.0065699284 -1.2955368e-07 -9.697501e-07 5.8484801e-07 -3.7589524e-09 -0.0065699284 0 13396500 -0.0065699288 -0.0065699288 -1.2785348e-07 -9.551382e-07 5.7585217e-07 -4.2743978e-09 -0.0065699288 0 13396600 -0.0065699292 -0.0065699292 -1.2619396e-07 -9.4085513e-07 5.6705792e-07 -4.7846635e-09 -0.0065699292 0 13396700 -0.0065699297 -0.0065699297 -1.2457385e-07 -9.2689225e-07 5.5846007e-07 -5.2893725e-09 -0.0065699297 0 13396800 -0.0065699301 -0.0065699301 -1.2299195e-07 -9.1324122e-07 5.500536e-07 -5.7882203e-09 -0.0065699301 0 13396900 -0.0065699305 -0.0065699305 -1.2144708e-07 -8.9989388e-07 5.4183356e-07 -6.2809123e-09 -0.0065699305 0 13397000 -0.0065699309 -0.0065699309 -1.1993812e-07 -8.8684233e-07 5.3379521e-07 -6.7672309e-09 -0.0065699309 0 13397100 -0.0065699313 -0.0065699313 -1.1846398e-07 -8.7407889e-07 5.2593388e-07 -7.2469357e-09 -0.0065699313 0 13397200 -0.0065699317 -0.0065699317 -1.1702362e-07 -8.6159608e-07 5.1824505e-07 -7.7198394e-09 -0.0065699317 0 13397300 -0.0065699321 -0.0065699321 -1.1561603e-07 -8.4938663e-07 5.1072433e-07 -8.1857852e-09 -0.0065699321 0 13397400 -0.0065699325 -0.0065699325 -1.1424023e-07 -8.3744348e-07 5.0336742e-07 -8.6446357e-09 -0.0065699325 0 13397500 -0.0065699329 -0.0065699329 -1.128953e-07 -8.2575978e-07 4.9617017e-07 -9.0962832e-09 -0.0065699329 0 13397600 -0.0065699333 -0.0065699333 -1.1158031e-07 -8.1432884e-07 4.8912852e-07 -9.5406158e-09 -0.0065699333 0 13397700 -0.0065699337 -0.0065699337 -1.1029442e-07 -8.0314418e-07 4.8223851e-07 -9.9775779e-09 -0.0065699337 0 13397800 -0.0065699341 -0.0065699341 -1.0903676e-07 -7.9219949e-07 4.7549631e-07 -1.0407103e-08 -0.0065699341 0 13397900 -0.0065699345 -0.0065699345 -1.0780653e-07 -7.8148863e-07 4.688982e-07 -1.0829155e-08 -0.0065699345 0 13398000 -0.0065699348 -0.0065699348 -1.0660294e-07 -7.7100565e-07 4.6244053e-07 -1.1243701e-08 -0.0065699348 0 13398100 -0.0065699352 -0.0065699352 -1.0542524e-07 -7.6074475e-07 4.5611977e-07 -1.1650733e-08 -0.0065699352 0 13398200 -0.0065699356 -0.0065699356 -1.0427269e-07 -7.5070028e-07 4.4993247e-07 -1.2050253e-08 -0.0065699356 0 13398300 -0.006569936 -0.006569936 -1.0314458e-07 -7.4086678e-07 4.4387529e-07 -1.2442267e-08 -0.006569936 0 13398400 -0.0065699363 -0.0065699363 -1.0204024e-07 -7.3123888e-07 4.3794497e-07 -1.2826805e-08 -0.0065699363 0 13398500 -0.0065699367 -0.0065699367 -1.00959e-07 -7.2181145e-07 4.3213835e-07 -1.3203889e-08 -0.0065699367 0 13398600 -0.006569937 -0.006569937 -9.9900214e-08 -7.1257941e-07 4.2645233e-07 -1.3573561e-08 -0.006569937 0 13398635 -0.0065699372 -0.0065699372 -9.9534841e-08 -7.0939346e-07 4.2449015e-07 -1.3701214e-08 -0.0065699372 0 Loop time of 46.7386 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656984299485 -0.00656993715833 -0.0065699371619 Force two-norm initial, final = 2.5497e-05 1.88813e-06 Force max component initial, final = 2.05114e-05 4.12196e-07 Final line search alpha, max atom move = 1 4.12196e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.306 | 42.306 | 42.306 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0816 | 1.0816 | 1.0816 | 0.0 | 2.31 Output | 0.041192 | 0.041192 | 0.041192 | 0.0 | 0.09 Modify | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.02 Other | | 3.298 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13398635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13398635 -0.0065718841 -0.0065718841 -0.0026362616 0.0045757753 -0.0044942673 -0.0079902928 -0.0065718841 0 13398700 -0.0065718913 -0.0065718913 -8.0179802e-07 0.00011329667 -7.9224316e-05 -3.6477748e-05 -0.0065718913 0 13398800 -0.0065718945 -0.0065718945 -6.4761635e-07 -3.2196914e-06 1.8102837e-06 -5.3344142e-07 -0.0065718945 0 13398900 -0.0065718975 -0.0065718975 -6.2663422e-07 -3.4266358e-06 2.0423032e-06 -4.9556999e-07 -0.0065718975 0 13399000 -0.0065719005 -0.0065719005 -6.0634423e-07 -3.3493834e-06 1.9995585e-06 -4.6920782e-07 -0.0065719005 0 13399100 -0.0065719033 -0.0065719033 -5.8697091e-07 -3.2734287e-06 1.9569785e-06 -4.4446254e-07 -0.0065719033 0 13399200 -0.006571906 -0.006571906 -5.684671e-07 -3.199509e-06 1.9153588e-06 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-0.0065720003 0 13408200 -0.0065720009 -0.0065720009 -1.1120786e-07 -6.5101197e-07 3.885465e-07 -7.1158103e-08 -0.0065720009 0 13408300 -0.0065720014 -0.0065720014 -1.1014008e-07 -6.4293682e-07 3.8352378e-07 -7.100718e-08 -0.0065720014 0 13408400 -0.0065720019 -0.0065720019 -1.0909376e-07 -6.3502661e-07 3.7860408e-07 -7.0858738e-08 -0.0065720019 0 13408500 -0.0065720024 -0.0065720024 -1.0806832e-07 -6.2727722e-07 3.7378484e-07 -7.0712577e-08 -0.0065720024 0 13408600 -0.0065720029 -0.0065720029 -1.0706318e-07 -6.1968468e-07 3.6906362e-07 -7.0568475e-08 -0.0065720029 0 13408635 -0.0065720031 -0.0065720031 -1.0671607e-07 -6.1706362e-07 3.674339e-07 -7.0518492e-08 -0.0065720031 0 Loop time of 45.5385 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065718840633 -0.00657200305026 -0.00657200305524 Force two-norm initial, final = 2.76541e-05 2.23096e-06 Force max component initial, final = 2.10861e-05 4.88074e-07 Final line search alpha, max atom move = 1 4.88074e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.436 | 40.436 | 40.436 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2862 | 1.2862 | 1.2862 | 0.0 | 2.82 Output | 0.044152 | 0.044152 | 0.044152 | 0.0 | 0.10 Modify | 0.031694 | 0.031694 | 0.031694 | 0.0 | 0.07 Other | | 3.74 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13408635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13408635 -0.0065736318 -0.0065736318 -0.0021606476 0.0055864062 -0.0050466352 -0.0070217139 -0.0065736318 0 13408700 -0.0065736392 -0.0065736392 -6.1060241e-07 0.00013130459 -9.9147967e-05 -3.3988429e-05 -0.0065736392 0 13408800 -0.0065736421 -0.0065736421 -5.0164362e-07 -1.7125541e-06 8.2584525e-07 -6.1822207e-07 -0.0065736421 0 13408900 -0.0065736449 -0.0065736449 -4.8598998e-07 -2.0029931e-06 1.1266525e-06 -5.8162931e-07 -0.0065736449 0 13409000 -0.0065736475 -0.0065736475 -4.7080217e-07 -1.9590105e-06 1.1044321e-06 -5.5782811e-07 -0.0065736475 0 13409100 -0.0065736501 -0.0065736501 -4.5631361e-07 -1.9153254e-06 1.0817598e-06 -5.353752e-07 -0.0065736501 0 13409200 -0.0065736526 -0.0065736526 -4.4248786e-07 -1.8728323e-06 1.0595676e-06 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-0.0065737501 -0.0065737501 -1.0369285e-07 -4.1147512e-07 2.2639868e-07 -1.2600211e-07 -0.0065737501 0 13418300 -0.0065737507 -0.0065737507 -1.0286552e-07 -4.0676095e-07 2.2358094e-07 -1.2541655e-07 -0.0065737507 0 13418400 -0.0065737513 -0.0065737513 -1.0205354e-07 -4.0214048e-07 2.2081994e-07 -1.2484009e-07 -0.0065737513 0 13418500 -0.0065737519 -0.0065737519 -1.012565e-07 -3.9761143e-07 2.1811433e-07 -1.2427239e-07 -0.0065737519 0 13418600 -0.0065737525 -0.0065737525 -1.0047395e-07 -3.9317151e-07 2.1546275e-07 -1.2371311e-07 -0.0065737525 0 13418635 -0.0065737527 -0.0065737527 -1.0020343e-07 -3.9163819e-07 2.1454722e-07 -1.2351931e-07 -0.0065737527 0 Loop time of 46.6504 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657363179315 -0.00657375265378 -0.00657375265959 Force two-norm initial, final = 2.77126e-05 2.40932e-06 Force max component initial, final = 1.85268e-05 5.1216e-07 Final line search alpha, max atom move = 1 5.1216e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.865 | 41.865 | 41.865 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9874 | 0.9874 | 0.9874 | 0.0 | 2.12 Output | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.14 Modify | 0.052025 | 0.052025 | 0.052025 | 0.0 | 0.11 Other | | 3.68 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13418635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13418635 -0.0065748369 -0.0065748369 -0.0014087463 0.00595258 -0.0054372973 -0.0047415216 -0.0065748369 0 13418700 -0.006574843 -0.006574843 -3.4528416e-07 0.00013653959 -0.00011333686 -2.4238588e-05 -0.006574843 0 13418800 -0.0065748448 -0.0065748448 -2.8814154e-07 -2.1122647e-07 -2.0188543e-07 -4.5131272e-07 -0.0065748448 0 13418900 -0.0065748466 -0.0065748466 -2.8054632e-07 -5.5602052e-07 1.4096814e-07 -4.2658658e-07 -0.0065748466 0 13419000 -0.0065748484 -0.0065748484 -2.7308518e-07 -5.4480745e-07 1.393851e-07 -4.1383321e-07 -0.0065748484 0 13419100 -0.0065748501 -0.0065748501 -2.6596256e-07 -5.3296557e-07 1.3684e-07 -4.0176212e-07 -0.0065748501 0 13419200 -0.0065748517 -0.0065748517 -2.5916094e-07 -5.2146824e-07 1.3431517e-07 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1.1289929e-07 -3.1069743e-07 -0.0065748648 0 13420200 -0.0065748661 -0.0065748661 -2.054818e-07 -4.2320416e-07 1.1068545e-07 -3.0392669e-07 -0.0065748661 0 13420300 -0.0065748673 -0.0065748673 -2.0127264e-07 -4.1483785e-07 1.0850728e-07 -2.9748736e-07 -0.0065748673 0 13420400 -0.0065748686 -0.0065748686 -1.9723289e-07 -4.0670323e-07 1.063651e-07 -2.9136053e-07 -0.0065748686 0 13420500 -0.0065748698 -0.0065748698 -1.9335404e-07 -3.9879286e-07 1.0425917e-07 -2.8552842e-07 -0.0065748698 0 13420600 -0.006574871 -0.006574871 -1.8962806e-07 -3.9109957e-07 1.0218968e-07 -2.7997429e-07 -0.006574871 0 13420700 -0.0065748722 -0.0065748722 -1.860474e-07 -3.8361645e-07 1.0015669e-07 -2.7468243e-07 -0.0065748722 0 13420800 -0.0065748733 -0.0065748733 -1.8260487e-07 -3.7633683e-07 9.8160254e-08 -2.6963804e-07 -0.0065748733 0 13420900 -0.0065748744 -0.0065748744 -1.7929373e-07 -3.6925431e-07 9.6200316e-08 -2.6482719e-07 -0.0065748744 0 13421000 -0.0065748755 -0.0065748755 -1.7610757e-07 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0 13428200 -0.0065749296 -0.0065749296 -8.4787065e-08 -1.3455445e-07 2.4379529e-08 -1.4418628e-07 -0.0065749296 0 13428300 -0.0065749302 -0.0065749302 -8.4282428e-08 -1.3327655e-07 2.3986573e-08 -1.4355731e-07 -0.0065749302 0 13428400 -0.0065749308 -0.0065749308 -8.3785695e-08 -1.3202258e-07 2.3601783e-08 -1.4293629e-07 -0.0065749308 0 13428500 -0.0065749313 -0.0065749313 -8.3296684e-08 -1.30792e-07 2.3224956e-08 -1.4232301e-07 -0.0065749313 0 13428600 -0.0065749319 -0.0065749319 -8.2815187e-08 -1.2958421e-07 2.2855911e-08 -1.4171726e-07 -0.0065749319 0 13428635 -0.0065749321 -0.0065749321 -8.2648399e-08 -1.2916677e-07 2.2728546e-08 -1.4150698e-07 -0.0065749321 0 Loop time of 46.5406 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657483688085 -0.00657493207119 -0.00657493207674 Force two-norm initial, final = 2.50574e-05 2.3552e-06 Force max component initial, final = 1.57037e-05 4.67431e-07 Final line search alpha, max atom move = 1 4.67431e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.808 | 41.808 | 41.808 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0275 | 1.0275 | 1.0275 | 0.0 | 2.21 Output | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.09 Modify | 0.052336 | 0.052336 | 0.052336 | 0.0 | 0.11 Other | | 3.609 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13428635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13428635 -0.0065752834 -0.0065752834 -0.00046606902 0.0056038006 -0.0059658732 -0.0010361344 -0.0065752834 0 13428700 -0.006575288 -0.006575288 -1.0250768e-07 0.00012925855 -0.00012401585 -5.5502263e-06 -0.006575288 0 13428800 -0.0065752887 -0.0065752887 -1.0356274e-07 4.7632362e-07 -6.1287492e-07 -1.7413692e-07 -0.0065752887 0 13428900 -0.0065752894 -0.0065752894 -1.0260755e-07 1.199863e-07 -2.6230546e-07 -1.6550349e-07 -0.0065752894 0 13429000 -0.00657529 -0.00657529 -1.0153229e-07 1.1674618e-07 -2.5713946e-07 -1.642036e-07 -0.00657529 0 13429100 -0.0065752907 -0.0065752907 -1.0048956e-07 1.145395e-07 -2.5304181e-07 -1.6296637e-07 -0.0065752907 0 13429200 -0.0065752913 -0.0065752913 -9.9478277e-08 1.1238939e-07 -2.4905148e-07 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-5.98554e-08 3.2460877e-08 -9.8894031e-08 -1.1313305e-07 -0.0065753374 0 13438300 -0.0065753379 -0.0065753379 -5.9642183e-08 3.2158268e-08 -9.827299e-08 -1.1281183e-07 -0.0065753379 0 13438400 -0.0065753383 -0.0065753383 -5.9431023e-08 3.1860785e-08 -9.7661176e-08 -1.1249268e-07 -0.0065753383 0 13438500 -0.0065753387 -0.0065753387 -5.9221892e-08 3.1568293e-08 -9.7058384e-08 -1.1217559e-07 -0.0065753387 0 13438600 -0.0065753391 -0.0065753391 -5.9014741e-08 3.1280701e-08 -9.6464405e-08 -1.1186052e-07 -0.0065753391 0 13438635 -0.0065753393 -0.0065753393 -5.8942706e-08 3.1181179e-08 -9.6258568e-08 -1.1175073e-07 -0.0065753393 0 Loop time of 46.4409 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657528342791 -0.00657533925437 -0.00657533925854 Force two-norm initial, final = 2.19207e-05 2.04264e-06 Force max component initial, final = 1.57372e-05 3.66775e-07 Final line search alpha, max atom move = 1 3.66775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.055 | 42.055 | 42.055 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0368 | 1.0368 | 1.0368 | 0.0 | 2.23 Output | 0.0038121 | 0.0038121 | 0.0038121 | 0.0 | 0.01 Modify | 0.07284 | 0.07284 | 0.07284 | 0.0 | 0.16 Other | | 3.273 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13438635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13438635 -0.0065743692 -0.0065743692 0.0012617076 0.0051109984 -0.0055905714 0.0042646958 -0.0065743692 0 13438700 -0.0065743739 -0.0065743739 6.8075845e-08 0.00010464756 -0.00012323837 1.8795046e-05 -0.0065743739 0 13438800 -0.0065743747 -0.0065743747 -5.473659e-08 -3.6294461e-07 5.3670707e-07 -3.3797223e-07 -0.0065743747 0 13438900 -0.0065743755 -0.0065743755 -5.251262e-08 -6.5320301e-07 8.2240555e-07 -3.267404e-07 -0.0065743755 0 13439000 -0.0065743763 -0.0065743763 -5.0393058e-08 -6.3333808e-07 7.9740837e-07 -3.1524946e-07 -0.0065743763 0 13439100 -0.006574377 -0.006574377 -4.8438908e-08 -6.132973e-07 7.7235675e-07 -3.0437617e-07 -0.006574377 0 13439200 -0.0065743777 -0.0065743777 -4.6638668e-08 -5.9391664e-07 7.480635e-07 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-3.733311e-08 2.333294e-08 -7.9398395e-08 -0.0065744063 0 13447400 -0.0065744066 -0.0065744066 -3.1158977e-08 -3.5694861e-08 2.1149336e-08 -7.8931406e-08 -0.0065744066 0 13447500 -0.0065744069 -0.0065744069 -3.1183698e-08 -3.4100951e-08 1.9025462e-08 -7.8475606e-08 -0.0065744069 0 13447600 -0.0065744071 -0.0065744071 -3.1207043e-08 -3.2550093e-08 1.6959601e-08 -7.8030638e-08 -0.0065744071 0 13447700 -0.0065744074 -0.0065744074 -3.1229001e-08 -3.1041034e-08 1.4950109e-08 -7.7596079e-08 -0.0065744074 0 13447800 -0.0065744076 -0.0065744076 -3.1249602e-08 -2.957258e-08 1.2995378e-08 -7.7171605e-08 -0.0065744076 0 13447900 -0.0065744079 -0.0065744079 -3.1268869e-08 -2.814356e-08 1.1093839e-08 -7.6756886e-08 -0.0065744079 0 13448000 -0.0065744081 -0.0065744081 -3.1286821e-08 -2.6752853e-08 9.2439804e-09 -7.6351591e-08 -0.0065744081 0 13448100 -0.0065744084 -0.0065744084 -3.1303464e-08 -2.5399347e-08 7.4443448e-09 -7.595539e-08 -0.0065744084 0 13448200 -0.0065744086 -0.0065744086 -3.1318826e-08 -2.408199e-08 5.693509e-09 -7.5567996e-08 -0.0065744086 0 13448300 -0.0065744089 -0.0065744089 -3.1332929e-08 -2.2799745e-08 3.9900802e-09 -7.5189122e-08 -0.0065744089 0 13448400 -0.0065744091 -0.0065744091 -3.1345786e-08 -2.1551616e-08 2.3327368e-09 -7.4818477e-08 -0.0065744091 0 13448500 -0.0065744094 -0.0065744094 -3.1357421e-08 -2.0336628e-08 7.2017543e-10 -7.445581e-08 -0.0065744094 0 13448600 -0.0065744096 -0.0065744096 -3.1367858e-08 -1.9153855e-08 -8.4886817e-10 -7.4100851e-08 -0.0065744096 0 13448635 -0.0065744097 -0.0065744097 -3.1371232e-08 -1.874732e-08 -1.3879794e-09 -7.3978397e-08 -0.0065744097 0 Loop time of 46.5192 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657436916588 -0.00657440968068 -0.00657440968314 Force two-norm initial, final = 2.31164e-05 1.56752e-06 Force max component initial, final = 1.47467e-05 2.74997e-07 Final line search alpha, max atom move = 1 2.74997e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.867 | 41.867 | 41.867 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1912 | 1.1912 | 1.1912 | 0.0 | 2.56 Output | 0.023894 | 0.023894 | 0.023894 | 0.0 | 0.05 Modify | 0.089566 | 0.089566 | 0.089566 | 0.0 | 0.19 Other | | 3.347 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13448635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13448635 -0.0065717649 -0.0065717649 0.0034542336 0.0045623598 -0.0047966012 0.010596942 -0.0065717649 0 13448700 -0.0065717748 -0.0065717748 1.11724e-07 7.0304062e-05 -0.00011593663 4.596774e-05 -0.0065717748 0 13448800 -0.0065717788 -0.0065717788 -1.9239273e-07 -2.6139881e-06 3.859426e-06 -1.8226162e-06 -0.0065717788 0 13448900 -0.0065717826 -0.0065717826 -1.7474533e-07 -2.7747314e-06 4.0036827e-06 -1.7531873e-06 -0.0065717826 0 13449000 -0.0065717863 -0.0065717863 -1.5840633e-07 -2.6893338e-06 3.889216e-06 -1.6751012e-06 -0.0065717863 0 13449100 -0.0065717897 -0.0065717897 -1.4330559e-07 -2.6063825e-06 3.7777405e-06 -1.6012748e-06 -0.0065717897 0 13449200 -0.0065717929 -0.0065717929 -1.2935505e-07 -2.5264439e-06 3.6698094e-06 -1.5314306e-06 -0.0065717929 0 13449300 -0.006571796 -0.006571796 -1.1647276e-07 -2.4493934e-06 3.5653042e-06 -1.4653291e-06 -0.006571796 0 13449400 -0.006571799 -0.006571799 -1.0458257e-07 -2.3751107e-06 3.464109e-06 -1.402746e-06 -0.006571799 0 13449500 -0.0065718017 -0.0065718017 -9.3613628e-08 -2.3034811e-06 3.3661118e-06 -1.3434715e-06 -0.0065718017 0 13449600 -0.0065718044 -0.0065718044 -8.3500073e-08 -2.2343957e-06 3.2712047e-06 -1.2873092e-06 -0.0065718044 0 13449700 -0.0065718069 -0.0065718069 -7.418065e-08 -2.1677502e-06 3.1792835e-06 -1.2340752e-06 -0.0065718069 0 13449800 -0.0065718093 -0.0065718093 -6.5598396e-08 -2.1034457e-06 3.0902479e-06 -1.1835973e-06 -0.0065718093 0 13449900 -0.0065718115 -0.0065718115 -5.7700356e-08 -2.0413877e-06 3.0040009e-06 -1.1357142e-06 -0.0065718115 0 13450000 -0.0065718137 -0.0065718137 -5.0437284e-08 -1.981486e-06 2.9204489e-06 -1.0902747e-06 -0.0065718137 0 13450100 -0.0065718157 -0.0065718157 -4.3763367e-08 -1.9236547e-06 2.8395017e-06 -1.0471372e-06 -0.0065718157 0 13450200 -0.0065718177 -0.0065718177 -3.7636042e-08 -1.8678116e-06 2.7610723e-06 -1.0061689e-06 -0.0065718177 0 13450300 -0.0065718195 -0.0065718195 -3.2015695e-08 -1.8138784e-06 2.6850766e-06 -9.6724535e-07 -0.0065718195 0 13450400 -0.0065718213 -0.0065718213 -2.6865525e-08 -1.7617802e-06 2.6114336e-06 -9.3024989e-07 -0.0065718213 0 13450500 -0.006571823 -0.006571823 -2.2151293e-08 -1.7114457e-06 2.5400648e-06 -8.9507301e-07 -0.006571823 0 13450600 -0.0065718246 -0.0065718246 -1.7841182e-08 -1.6628065e-06 2.4708949e-06 -8.6161201e-07 -0.0065718246 0 13450700 -0.0065718262 -0.0065718262 -1.3905576e-08 -1.6157972e-06 2.403851e-06 -8.2977048e-07 -0.0065718262 0 13450800 -0.0065718276 -0.0065718276 -1.0316995e-08 -1.5703556e-06 2.3388625e-06 -7.9945797e-07 -0.0065718276 0 13450900 -0.006571829 -0.006571829 -7.0498424e-09 -1.5264217e-06 2.2758617e-06 -7.7058953e-07 -0.006571829 0 13451000 -0.0065718304 -0.0065718304 -4.0803697e-09 -1.4839386e-06 2.2147829e-06 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-3.2287502e-07 -0.0065718525 0 13453800 -0.006571853 -0.006571853 1.7094778e-08 -7.1237894e-07 1.0782453e-06 -3.1458207e-07 -0.006571853 0 13453900 -0.0065718535 -0.0065718535 1.686615e-08 -6.9526855e-07 1.052462e-06 -3.0659498e-07 -0.0065718535 0 13454000 -0.006571854 -0.006571854 1.661608e-08 -6.7865311e-07 1.0274013e-06 -2.9889992e-07 -0.006571854 0 13454100 -0.0065718544 -0.0065718544 1.6346861e-08 -6.625163e-07 1.0030407e-06 -2.9148381e-07 -0.0065718544 0 13454200 -0.0065718549 -0.0065718549 1.6060627e-08 -6.4684242e-07 9.7935855e-07 -2.8433425e-07 -0.0065718549 0 13454300 -0.0065718553 -0.0065718553 1.5759342e-08 -6.3161631e-07 9.5633379e-07 -2.7743945e-07 -0.0065718553 0 13454400 -0.0065718558 -0.0065718558 1.5444807e-08 -6.1682339e-07 9.339461e-07 -2.7078829e-07 -0.0065718558 0 13454500 -0.0065718562 -0.0065718562 1.51187e-08 -6.0244959e-07 9.1217581e-07 -2.6437012e-07 -0.0065718562 0 13454600 -0.0065718566 -0.0065718566 1.478255e-08 -5.8848136e-07 8.9100392e-07 -2.5817492e-07 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-0.006571865 0 13457400 -0.0065718652 -0.0065718652 4.8097691e-09 -3.1953897e-07 4.8048708e-07 -1.465188e-07 -0.0065718652 0 13457500 -0.0065718655 -0.0065718655 4.4972909e-09 -3.1313202e-07 4.7064616e-07 -1.4402227e-07 -0.0065718655 0 13457600 -0.0065718657 -0.0065718657 4.1896138e-09 -3.0688435e-07 4.610475e-07 -1.4159431e-07 -0.0065718657 0 13457700 -0.0065718659 -0.0065718659 3.8867522e-09 -3.0079132e-07 4.5168415e-07 -1.3923257e-07 -0.0065718659 0 13457800 -0.0065718662 -0.0065718662 3.5887391e-09 -2.9484846e-07 4.4254944e-07 -1.3693477e-07 -0.0065718662 0 13457900 -0.0065718664 -0.0065718664 3.2955637e-09 -2.890514e-07 4.3363686e-07 -1.3469876e-07 -0.0065718664 0 13458000 -0.0065718666 -0.0065718666 3.0072377e-09 -2.8339597e-07 4.2494012e-07 -1.3252244e-07 -0.0065718666 0 13458100 -0.0065718669 -0.0065718669 2.7237418e-09 -2.7787809e-07 4.1645314e-07 -1.3040383e-07 -0.0065718669 0 13458200 -0.0065718671 -0.0065718671 2.4450819e-09 -2.724938e-07 4.0817001e-07 -1.2834097e-07 -0.0065718671 0 13458300 -0.0065718673 -0.0065718673 2.1712122e-09 -2.672393e-07 4.00085e-07 -1.2633206e-07 -0.0065718673 0 13458400 -0.0065718675 -0.0065718675 1.9021149e-09 -2.6211091e-07 3.9219256e-07 -1.2437531e-07 -0.0065718675 0 13458500 -0.0065718677 -0.0065718677 1.6377597e-09 -2.5710505e-07 3.8448734e-07 -1.2246901e-07 -0.0065718677 0 13458600 -0.0065718679 -0.0065718679 1.378104e-09 -2.5221824e-07 3.769641e-07 -1.2061154e-07 -0.0065718679 0 13458635 -0.006571868 -0.006571868 1.2883259e-09 -2.5053537e-07 3.7437302e-07 -1.1997267e-07 -0.006571868 0 Loop time of 46.5119 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657176485766 -0.00657186800458 -0.00657186800667 Force two-norm initial, final = 3.36205e-05 1.44546e-06 Force max component initial, final = 2.79545e-05 2.16775e-07 Final line search alpha, max atom move = 1 2.16775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.784 | 41.784 | 41.784 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1406 | 1.1406 | 1.1406 | 0.0 | 2.45 Output | 0.00349 | 0.00349 | 0.00349 | 0.0 | 0.01 Modify | 0.011011 | 0.011011 | 0.011011 | 0.0 | 0.02 Other | | 3.573 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13458635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13458635 -0.0065676996 -0.0065676996 0.0054358547 0.0033859319 -0.0039757846 0.016897417 -0.0065676996 0 13458700 -0.0065677201 -0.0065677201 1.2204675e-07 2.8044722e-05 -9.9889024e-05 7.2210443e-05 -0.0065677201 0 13458800 -0.0065677309 -0.0065677309 -3.8835905e-07 -4.9301232e-06 8.9320076e-06 -5.1669616e-06 -0.0065677309 0 13458900 -0.0065677411 -0.0065677411 -3.4410946e-07 -4.929363e-06 8.856432e-06 -4.9593975e-06 -0.0065677411 0 13459000 -0.0065677507 -0.0065677507 -3.0341546e-07 -4.7675376e-06 8.5941145e-06 -4.7368233e-06 -0.0065677507 0 13459100 -0.0065677599 -0.0065677599 -2.6603005e-07 -4.6118232e-06 8.3403659e-06 -4.5266329e-06 -0.0065677599 0 13459200 -0.0065677685 -0.0065677685 -2.3170335e-07 -4.4623904e-06 8.0953213e-06 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6.2316397e-06 -2.9578931e-06 -0.0065678286 0 13460200 -0.0065678337 -0.0065678337 -1.3369839e-08 -3.2552224e-06 6.0576213e-06 -2.8425084e-06 -0.0065678337 0 13460300 -0.0065678386 -0.0065678386 -6.4379166e-10 -3.1583289e-06 5.8893468e-06 -2.7329492e-06 -0.0065678386 0 13460400 -0.0065678432 -0.0065678432 1.0903728e-08 -3.0650218e-06 5.7266071e-06 -2.6288741e-06 -0.0065678432 0 13460500 -0.0065678477 -0.0065678477 2.1364325e-08 -2.9751453e-06 5.5692017e-06 -2.5299634e-06 -0.0065678477 0 13460600 -0.0065678519 -0.0065678519 3.0822788e-08 -2.8885512e-06 5.4169377e-06 -2.4359182e-06 -0.0065678519 0 13460700 -0.0065678559 -0.0065678559 3.9357587e-08 -2.8050988e-06 5.2696299e-06 -2.3464583e-06 -0.0065678559 0 13460800 -0.0065678598 -0.0065678598 4.7041359e-08 -2.7246544e-06 5.1271001e-06 -2.2613217e-06 -0.0065678598 0 13460900 -0.0065678635 -0.0065678635 5.3941312e-08 -2.6470908e-06 4.9891774e-06 -2.1802626e-06 -0.0065678635 0 13461000 -0.006567867 -0.006567867 6.0119666e-08 -2.5722872e-06 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3.8300782e-06 -1.5497262e-06 -0.0065678929 0 13462000 -0.0065678952 -0.0065678952 9.2977982e-08 -1.9532422e-06 3.7332469e-06 -1.5010708e-06 -0.0065678952 0 13462100 -0.0065678974 -0.0065678974 9.4210581e-08 -1.9022828e-06 3.6394143e-06 -1.4544998e-06 -0.0065678974 0 13462200 -0.0065678996 -0.0065678996 9.5187637e-08 -1.8530091e-06 3.5484768e-06 -1.4099048e-06 -0.0065678996 0 13462300 -0.0065679017 -0.0065679017 9.5931626e-08 -1.8053559e-06 3.4603349e-06 -1.3671842e-06 -0.0065679017 0 13462400 -0.0065679037 -0.0065679037 9.646326e-08 -1.7592609e-06 3.3748926e-06 -1.3262419e-06 -0.0065679037 0 13462500 -0.0065679056 -0.0065679056 9.6801687e-08 -1.7146646e-06 3.2920574e-06 -1.2869878e-06 -0.0065679056 0 13462600 -0.0065679075 -0.0065679075 9.6964576e-08 -1.6715101e-06 3.2117406e-06 -1.2493367e-06 -0.0065679075 0 13462700 -0.0065679093 -0.0065679093 9.6968221e-08 -1.6297429e-06 3.1338563e-06 -1.2132087e-06 -0.0065679093 0 13462800 -0.0065679111 -0.0065679111 9.6827651e-08 -1.5893108e-06 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2.4720485e-06 -9.2100556e-07 -0.0065679245 0 13463800 -0.0065679258 -0.0065679258 9.0061619e-08 -1.248428e-06 2.4160839e-06 -8.9747103e-07 -0.0065679258 0 13463900 -0.006567927 -0.006567927 8.9046454e-08 -1.219812e-06 2.3617371e-06 -8.747857e-07 -0.006567927 0 13464000 -0.0065679282 -0.0065679282 8.7996899e-08 -1.1920528e-06 2.3089548e-06 -8.5291128e-07 -0.0065679282 0 13464100 -0.0065679294 -0.0065679294 8.6917999e-08 -1.1651204e-06 2.2576859e-06 -8.3181153e-07 -0.0065679294 0 13464200 -0.0065679306 -0.0065679306 8.5814373e-08 -1.1389858e-06 2.2078811e-06 -8.1145208e-07 -0.0065679306 0 13464300 -0.0065679317 -0.0065679317 8.4690241e-08 -1.1136215e-06 2.1594925e-06 -7.9180035e-07 -0.0065679317 0 13464400 -0.0065679327 -0.0065679327 8.3549454e-08 -1.0890006e-06 2.1124744e-06 -7.7282548e-07 -0.0065679327 0 13464500 -0.0065679338 -0.0065679338 8.2395538e-08 -1.0650976e-06 2.0667824e-06 -7.5449818e-07 -0.0065679338 0 13464600 -0.0065679348 -0.0065679348 8.1231689e-08 -1.041888e-06 2.0223737e-06 -7.3679062e-07 -0.0065679348 0 13464700 -0.0065679358 -0.0065679358 8.0060839e-08 -1.019348e-06 1.9792069e-06 -7.1967644e-07 -0.0065679358 0 13464800 -0.0065679368 -0.0065679368 7.8885618e-08 -9.9745488e-07 1.9372423e-06 -7.0313057e-07 -0.0065679368 0 13464900 -0.0065679377 -0.0065679377 7.770845e-08 -9.7618682e-07 1.8964414e-06 -6.871292e-07 -0.0065679377 0 13465000 -0.0065679387 -0.0065679387 7.6531519e-08 -9.5552278e-07 1.856767e-06 -6.716497e-07 -0.0065679387 0 13465100 -0.0065679396 -0.0065679396 7.5356793e-08 -9.3544253e-07 1.8181835e-06 -6.5667055e-07 -0.0065679396 0 13465200 -0.0065679405 -0.0065679405 7.4186038e-08 -9.1592658e-07 1.780656e-06 -6.4217133e-07 -0.0065679405 0 13465300 -0.0065679413 -0.0065679413 7.3020869e-08 -8.9695623e-07 1.7441514e-06 -6.2813254e-07 -0.0065679413 0 13465400 -0.0065679422 -0.0065679422 7.1862724e-08 -8.7851342e-07 1.7086373e-06 -6.1453566e-07 -0.0065679422 0 13465500 -0.006567943 -0.006567943 7.0712891e-08 -8.605808e-07 1.6740825e-06 -6.0136307e-07 -0.006567943 0 13465600 -0.0065679438 -0.0065679438 6.9572516e-08 -8.4314166e-07 1.6404572e-06 -5.8859796e-07 -0.0065679438 0 13465700 -0.0065679446 -0.0065679446 6.8442618e-08 -8.2617989e-07 1.6077321e-06 -5.7622434e-07 -0.0065679446 0 13465800 -0.0065679454 -0.0065679454 6.7324113e-08 -8.0967999e-07 1.5758793e-06 -5.6422693e-07 -0.0065679454 0 13465900 -0.0065679461 -0.0065679461 6.6217785e-08 -7.9362704e-07 1.5448716e-06 -5.5259122e-07 -0.0065679461 0 13466000 -0.0065679469 -0.0065679469 6.5124341e-08 -7.7800662e-07 1.514683e-06 -5.4130332e-07 -0.0065679469 0 13466100 -0.0065679476 -0.0065679476 6.4044394e-08 -7.6280487e-07 1.485288e-06 -5.3034999e-07 -0.0065679476 0 13466200 -0.0065679483 -0.0065679483 6.2978458e-08 -7.4800844e-07 1.4566624e-06 -5.1971861e-07 -0.0065679483 0 13466300 -0.006567949 -0.006567949 6.1926987e-08 -7.3360442e-07 1.4287825e-06 -5.0939712e-07 -0.006567949 0 13466400 -0.0065679497 -0.0065679497 6.0890353e-08 -7.195804e-07 1.4016255e-06 -4.9937399e-07 -0.0065679497 0 13466500 -0.0065679503 -0.0065679503 5.9868884e-08 -7.0592438e-07 1.3751693e-06 -4.8963823e-07 -0.0065679503 0 13466600 -0.006567951 -0.006567951 5.886283e-08 -6.9262484e-07 1.3493926e-06 -4.8017931e-07 -0.006567951 0 13466700 -0.0065679516 -0.0065679516 5.7872396e-08 -6.7967059e-07 1.324275e-06 -4.7098718e-07 -0.0065679516 0 13466800 -0.0065679523 -0.0065679523 5.6897738e-08 -6.6705091e-07 1.2997964e-06 -4.6205223e-07 -0.0065679523 0 13466900 -0.0065679529 -0.0065679529 5.5938964e-08 -6.5475542e-07 1.2759375e-06 -4.5336524e-07 -0.0065679529 0 13467000 -0.0065679535 -0.0065679535 5.4996154e-08 -6.427741e-07 1.25268e-06 -4.4491741e-07 -0.0065679535 0 13467100 -0.0065679541 -0.0065679541 5.4069332e-08 -6.3109729e-07 1.2300056e-06 -4.3670033e-07 -0.0065679541 0 13467200 -0.0065679547 -0.0065679547 5.3158511e-08 -6.1971567e-07 1.2078971e-06 -4.2870591e-07 -0.0065679547 0 13467300 -0.0065679552 -0.0065679552 5.2263657e-08 -6.0862022e-07 1.1863376e-06 -4.2092643e-07 -0.0065679552 0 13467400 -0.0065679558 -0.0065679558 5.1384719e-08 -5.9780226e-07 1.1653109e-06 -4.1335448e-07 -0.0065679558 0 13467500 -0.0065679563 -0.0065679563 5.0521611e-08 -5.872534e-07 1.1448012e-06 -4.0598294e-07 -0.0065679563 0 13467600 -0.0065679569 -0.0065679569 4.9674244e-08 -5.7696553e-07 1.1247933e-06 -3.9880503e-07 -0.0065679569 0 13467700 -0.0065679574 -0.0065679574 4.8842501e-08 -5.6693078e-07 1.1052725e-06 -3.9181419e-07 -0.0065679574 0 13467800 -0.0065679579 -0.0065679579 4.8026222e-08 -5.5714165e-07 1.0862245e-06 -3.8500418e-07 -0.0065679579 0 13467900 -0.0065679585 -0.0065679585 4.7225285e-08 -5.4759077e-07 1.0676356e-06 -3.7836897e-07 -0.0065679585 0 13468000 -0.006567959 -0.006567959 4.6439502e-08 -5.3827112e-07 1.0494924e-06 -3.7190281e-07 -0.006567959 0 13468100 -0.0065679595 -0.0065679595 4.5668709e-08 -5.2917584e-07 1.0317821e-06 -3.6560014e-07 -0.0065679595 0 13468200 -0.0065679599 -0.0065679599 4.4912707e-08 -5.2029835e-07 1.0144921e-06 -3.5945564e-07 -0.0065679599 0 13468300 -0.0065679604 -0.0065679604 4.4171309e-08 -5.1163227e-07 9.976104e-07 -3.5346421e-07 -0.0065679604 0 13468400 -0.0065679609 -0.0065679609 4.3444298e-08 -5.0317143e-07 9.8112525e-07 -3.4762093e-07 -0.0065679609 0 13468500 -0.0065679614 -0.0065679614 4.2731468e-08 -4.9490987e-07 9.6502535e-07 -3.4192107e-07 -0.0065679614 0 13468600 -0.0065679618 -0.0065679618 4.2032607e-08 -4.8684183e-07 9.4929975e-07 -3.3636009e-07 -0.0065679618 0 13468635 -0.006567962 -0.006567962 4.1791265e-08 -4.8406269e-07 9.4388223e-07 -3.3444574e-07 -0.006567962 0 Loop time of 46.3677 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656769962441 -0.00656796198788 -0.00656796199241 Force two-norm initial, final = 4.7906e-05 2.12955e-06 Force max component initial, final = 4.4584e-05 5.04569e-07 Final line search alpha, max atom move = 1 5.04569e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.667 | 41.667 | 41.667 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2235 | 1.2235 | 1.2235 | 0.0 | 2.64 Output | 0.060737 | 0.060737 | 0.060737 | 0.0 | 0.13 Modify | 0.032931 | 0.032931 | 0.032931 | 0.0 | 0.07 Other | | 3.383 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13468635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13468635 -0.0065626976 -0.0065626976 0.0068747766 0.0017946146 -0.0033298878 0.022159603 -0.0065626976 0 13468700 -0.0065627315 -0.0065627315 3.1167486e-07 -1.1992841e-05 -7.9621598e-05 9.2549463e-05 -0.0065627315 0 13468800 -0.0065627507 -0.0065627507 -4.1223342e-07 -5.6104199e-06 1.4332012e-05 -9.9582927e-06 -0.0065627507 0 13468900 -0.0065627688 -0.0065627688 -3.4335463e-07 -5.4918457e-06 1.4009121e-05 -9.5473397e-06 -0.0065627688 0 13469000 -0.0065627858 -0.0065627858 -2.8058197e-07 -5.2971971e-06 1.3575802e-05 -9.1203504e-06 -0.0065627858 0 13469100 -0.006562802 -0.006562802 -2.2348943e-07 -5.1110916e-06 1.3158203e-05 -8.7175796e-06 -0.006562802 0 13469200 -0.0065628173 -0.0065628173 -1.716171e-07 -4.9333276e-06 1.2755941e-05 -8.3374647e-06 -0.0065628173 0 13469300 -0.0065628318 -0.0065628318 -1.2454142e-07 -4.7634594e-06 1.2368384e-05 -7.9785485e-06 -0.0065628318 0 13469400 -0.0065628455 -0.0065628455 -8.1872275e-08 -4.6010686e-06 1.1994927e-05 -7.6394755e-06 -0.0065628455 0 13469500 -0.0065628585 -0.0065628585 -4.3250313e-08 -4.445762e-06 1.1634996e-05 -7.3189849e-06 -0.0065628585 0 13469600 -0.0065628708 -0.0065628708 -8.344558e-09 -4.2971705e-06 1.128804e-05 -7.0159032e-06 -0.0065628708 0 13469700 -0.0065628825 -0.0065628825 2.314988e-08 -4.1549475e-06 1.0953535e-05 -6.729138e-06 -0.0065628825 0 13469800 -0.0065628936 -0.0065628936 5.1513803e-08 -4.0187666e-06 1.063098e-05 -6.4576721e-06 -0.0065628936 0 13469900 -0.0065629042 -0.0065629042 7.7005876e-08 -3.8883213e-06 1.0319896e-05 -6.2005575e-06 -0.0065629042 0 13470000 -0.0065629143 -0.0065629143 9.986434e-08 -3.7633227e-06 1.0019827e-05 -5.9569109e-06 -0.0065629143 0 13470100 -0.0065629239 -0.0065629239 1.2030861e-07 -3.6434991e-06 9.7303339e-06 -5.725909e-06 -0.0065629239 0 13470200 -0.006562933 -0.006562933 1.3854077e-07 -3.5285943e-06 9.4510004e-06 -5.5067838e-06 -0.006562933 0 13470300 -0.0065629417 -0.0065629417 1.5474691e-07 -3.4183669e-06 9.1814263e-06 -5.2988187e-06 -0.0065629417 0 13470400 -0.00656295 -0.00656295 1.690984e-07 -3.3125894e-06 8.9212297e-06 -5.1013451e-06 -0.00656295 0 13470500 -0.006562958 -0.006562958 1.8175304e-07 -3.2110469e-06 8.6700447e-06 -4.9137387e-06 -0.006562958 0 13470600 -0.0065629656 -0.0065629656 1.9285609e-07 -3.1135367e-06 8.4275215e-06 -4.7354165e-06 -0.0065629656 0 13470700 -0.0065629728 -0.0065629728 2.0254128e-07 -3.0198674e-06 8.1933251e-06 -4.5658338e-06 -0.0065629728 0 13470800 -0.0065629797 -0.0065629797 2.1093172e-07 -2.9298581e-06 7.9671348e-06 -4.4044815e-06 -0.0065629797 0 13470900 -0.0065629864 -0.0065629864 2.1814067e-07 -2.8433378e-06 7.7486434e-06 -4.2508835e-06 -0.0065629864 0 13471000 -0.0065629928 -0.0065629928 2.242724e-07 -2.7601449e-06 7.5375568e-06 -4.1045947e-06 -0.0065629928 0 13471100 -0.0065629989 -0.0065629989 2.2942281e-07 -2.6801264e-06 7.3335933e-06 -3.9651985e-06 -0.0065629989 0 13471200 -0.0065630047 -0.0065630047 2.3368011e-07 -2.6031374e-06 7.1364827e-06 -3.8323049e-06 -0.0065630047 0 13471300 -0.0065630103 -0.0065630103 2.3712544e-07 -2.529041e-06 6.9459662e-06 -3.7055489e-06 -0.0065630103 0 13471400 -0.0065630157 -0.0065630157 2.398334e-07 -2.4577071e-06 6.7617959e-06 -3.5845885e-06 -0.0065630157 0 13471500 -0.0065630209 -0.0065630209 2.4187257e-07 -2.3890128e-06 6.5837336e-06 -3.4691032e-06 -0.0065630209 0 13471600 -0.0065630259 -0.0065630259 2.4330596e-07 -2.3228412e-06 6.4115516e-06 -3.3587925e-06 -0.0065630259 0 13471700 -0.0065630307 -0.0065630307 2.4419148e-07 -2.2590817e-06 6.2450308e-06 -3.2533747e-06 -0.0065630307 0 13471800 -0.0065630354 -0.0065630354 2.4458229e-07 -2.1976291e-06 6.0839615e-06 -3.1525855e-06 -0.0065630354 0 13471900 -0.0065630399 -0.0065630399 2.4452722e-07 -2.1383838e-06 5.9281423e-06 -3.0561769e-06 -0.0065630399 0 13472000 -0.0065630442 -0.0065630442 2.4407109e-07 -2.081251e-06 5.7773801e-06 -2.9639158e-06 -0.0065630442 0 13472100 -0.0065630483 -0.0065630483 2.4325501e-07 -2.0261407e-06 5.6314893e-06 -2.8755836e-06 -0.0065630483 0 13472200 -0.0065630523 -0.0065630523 2.4211667e-07 -1.9729673e-06 5.490292e-06 -2.7909748e-06 -0.0065630523 0 13472300 -0.0065630562 -0.0065630562 2.4069065e-07 -1.9216494e-06 5.3536173e-06 -2.709896e-06 -0.0065630562 0 13472400 -0.00656306 -0.00656306 2.390086e-07 -1.8721098e-06 5.2213011e-06 -2.6321655e-06 -0.00656306 0 13472500 -0.0065630636 -0.0065630636 2.3709953e-07 -1.8242747e-06 5.0931858e-06 -2.5576125e-06 -0.0065630636 0 13472600 -0.0065630671 -0.0065630671 2.3498998e-07 -1.7780741e-06 4.9691201e-06 -2.486076e-06 -0.0065630671 0 13472700 -0.0065630705 -0.0065630705 2.3270422e-07 -1.7334412e-06 4.8489585e-06 -2.4174046e-06 -0.0065630705 0 13472800 -0.0065630738 -0.0065630738 2.3026444e-07 -1.6903124e-06 4.7325614e-06 -2.3514557e-06 -0.0065630738 0 13472900 -0.006563077 -0.006563077 2.276909e-07 -1.6486271e-06 4.6197945e-06 -2.2880947e-06 -0.006563077 0 13473000 -0.0065630802 -0.0065630802 2.2500211e-07 -1.6083275e-06 4.5105288e-06 -2.227195e-06 -0.0065630802 0 13473100 -0.0065630832 -0.0065630832 2.2221493e-07 -1.5693586e-06 4.4046404e-06 -2.1686371e-06 -0.0065630832 0 13473200 -0.0065630861 -0.0065630861 2.1934473e-07 -1.5316677e-06 4.30201e-06 -2.1123081e-06 -0.0065630861 0 13473300 -0.0065630889 -0.0065630889 2.1640552e-07 -1.4952047e-06 4.2025231e-06 -2.0581018e-06 -0.0065630889 0 13473400 -0.0065630917 -0.0065630917 2.1341e-07 -1.4599217e-06 4.1060694e-06 -2.0059177e-06 -0.0065630917 0 13473500 -0.0065630944 -0.0065630944 2.1036972e-07 -1.425773e-06 4.012543e-06 -1.9556608e-06 -0.0065630944 0 13473600 -0.006563097 -0.006563097 2.0729517e-07 -1.392715e-06 3.921842e-06 -1.9072415e-06 -0.006563097 0 13473700 -0.0065630996 -0.0065630996 2.0419585e-07 -1.3607058e-06 3.8338683e-06 -1.860575e-06 -0.0065630996 0 13473800 -0.0065631021 -0.0065631021 2.0108033e-07 -1.3297056e-06 3.7485277e-06 -1.8155811e-06 -0.0065631021 0 13473900 -0.0065631045 -0.0065631045 1.9795637e-07 -1.2996763e-06 3.6657293e-06 -1.7721839e-06 -0.0065631045 0 13474000 -0.0065631068 -0.0065631068 1.9483095e-07 -1.2705813e-06 3.585386e-06 -1.7303118e-06 -0.0065631068 0 13474100 -0.0065631091 -0.0065631091 1.9171035e-07 -1.2423859e-06 3.5074135e-06 -1.6898966e-06 -0.0065631091 0 13474200 -0.0065631114 -0.0065631114 1.8860022e-07 -1.2150565e-06 3.4317311e-06 -1.650874e-06 -0.0065631114 0 13474300 -0.0065631136 -0.0065631136 1.8550559e-07 -1.1885612e-06 3.3582609e-06 -1.613183e-06 -0.0065631136 0 13474400 -0.0065631157 -0.0065631157 1.8243097e-07 -1.1628694e-06 3.286928e-06 -1.5767656e-06 -0.0065631157 0 13474500 -0.0065631178 -0.0065631178 1.7938037e-07 -1.1379519e-06 3.2176601e-06 -1.5415671e-06 -0.0065631178 0 13474600 -0.0065631199 -0.0065631199 1.7635733e-07 -1.1137804e-06 3.1503877e-06 -1.5075353e-06 -0.0065631199 0 13474700 -0.0065631219 -0.0065631219 1.73365e-07 -1.0903281e-06 3.0850441e-06 -1.4746209e-06 -0.0065631219 0 13474800 -0.0065631238 -0.0065631238 1.7040612e-07 -1.0675693e-06 3.0215645e-06 -1.4427769e-06 -0.0065631238 0 13474900 -0.0065631257 -0.0065631257 1.674831e-07 -1.045479e-06 2.9598871e-06 -1.4119587e-06 -0.0065631257 0 13475000 -0.0065631276 -0.0065631276 1.6459802e-07 -1.0240338e-06 2.8999519e-06 -1.3821241e-06 -0.0065631276 0 13475100 -0.0065631294 -0.0065631294 1.6175269e-07 -1.0032107e-06 2.8417013e-06 -1.3532326e-06 -0.0065631294 0 13475200 -0.0065631312 -0.0065631312 1.5894862e-07 -9.8298799e-07 2.7850798e-06 -1.325246e-06 -0.0065631312 0 13475300 -0.006563133 -0.006563133 1.5618711e-07 -9.6334469e-07 2.7300339e-06 -1.2981279e-06 -0.006563133 0 13475400 -0.0065631347 -0.0065631347 1.5346922e-07 -9.4426069e-07 2.6765119e-06 -1.2718435e-06 -0.0065631347 0 13475500 -0.0065631364 -0.0065631364 1.5079583e-07 -9.2571668e-07 2.6244641e-06 -1.24636e-06 -0.0065631364 0 13475600 -0.006563138 -0.006563138 1.4816764e-07 -9.0769409e-07 2.5738427e-06 -1.2216457e-06 -0.006563138 0 13475700 -0.0065631396 -0.0065631396 1.4558514e-07 -8.9017515e-07 2.5246013e-06 -1.1976708e-06 -0.0065631396 0 13475800 -0.0065631412 -0.0065631412 1.4304873e-07 -8.7314271e-07 2.4766955e-06 -1.1744066e-06 -0.0065631412 0 13475900 -0.0065631428 -0.0065631428 1.4055864e-07 -8.5658033e-07 2.4300822e-06 -1.151826e-06 -0.0065631428 0 13476000 -0.0065631443 -0.0065631443 1.3811499e-07 -8.4047221e-07 2.3847201e-06 -1.1299029e-06 -0.0065631443 0 13476100 -0.0065631458 -0.0065631458 1.357178e-07 -8.2480312e-07 2.3405691e-06 -1.1086126e-06 -0.0065631458 0 13476200 -0.0065631473 -0.0065631473 1.3336696e-07 -8.0955847e-07 2.2975907e-06 -1.0879313e-06 -0.0065631473 0 13476300 -0.0065631487 -0.0065631487 1.3106231e-07 -7.9472417e-07 2.2557477e-06 -1.0678365e-06 -0.0065631487 0 13476400 -0.0065631502 -0.0065631502 1.288036e-07 -7.8028673e-07 2.2150042e-06 -1.0483067e-06 -0.0065631502 0 13476500 -0.0065631516 -0.0065631516 1.2659047e-07 -7.6623311e-07 2.1753255e-06 -1.029321e-06 -0.0065631516 0 13476600 -0.0065631529 -0.0065631529 1.2442256e-07 -7.5255079e-07 2.1366784e-06 -1.0108599e-06 -0.0065631529 0 13476700 -0.0065631543 -0.0065631543 1.2229943e-07 -7.3922771e-07 2.0990304e-06 -9.929044e-07 -0.0065631543 0 13476800 -0.0065631556 -0.0065631556 1.2022056e-07 -7.2625228e-07 2.0623505e-06 -9.7543654e-07 -0.0065631556 0 13476900 -0.0065631569 -0.0065631569 1.1818544e-07 -7.136133e-07 2.0266087e-06 -9.5843904e-07 -0.0065631569 0 13477000 -0.0065631582 -0.0065631582 1.1619349e-07 -7.0130002e-07 1.9917758e-06 -9.4189536e-07 -0.0065631582 0 13477100 -0.0065631594 -0.0065631594 1.1424409e-07 -6.8930206e-07 1.957824e-06 -9.2578968e-07 -0.0065631594 0 13477200 -0.0065631607 -0.0065631607 1.1233662e-07 -6.7760944e-07 1.9247262e-06 -9.1010685e-07 -0.0065631607 0 13477300 -0.0065631619 -0.0065631619 1.1047044e-07 -6.6621252e-07 1.8924562e-06 -8.9483233e-07 -0.0065631619 0 13477400 -0.0065631631 -0.0065631631 1.0864484e-07 -6.5510204e-07 1.8609888e-06 -8.7995221e-07 -0.0065631631 0 13477500 -0.0065631643 -0.0065631643 1.0685914e-07 -6.4426905e-07 1.8302996e-06 -8.6545315e-07 -0.0065631643 0 13477600 -0.0065631654 -0.0065631654 1.0511265e-07 -6.3370491e-07 1.8003652e-06 -8.5132236e-07 -0.0065631654 0 13477700 -0.0065631666 -0.0065631666 1.0340464e-07 -6.2340133e-07 1.7711628e-06 -8.3754755e-07 -0.0065631666 0 13477800 -0.0065631677 -0.0065631677 1.017344e-07 -6.1335026e-07 1.7426704e-06 -8.2411692e-07 -0.0065631677 0 13477900 -0.0065631688 -0.0065631688 1.0010118e-07 -6.03544e-07 1.7148667e-06 -8.110192e-07 -0.0065631688 0 13478000 -0.0065631699 -0.0065631699 9.8504269e-08 -5.9397507e-07 1.6877314e-06 -7.9824351e-07 -0.0065631699 0 13478100 -0.006563171 -0.006563171 9.694293e-08 -5.8463626e-07 1.6612445e-06 -7.8577943e-07 -0.006563171 0 13478200 -0.0065631721 -0.0065631721 9.5416419e-08 -5.7552064e-07 1.6353868e-06 -7.7361693e-07 -0.0065631721 0 13478300 -0.0065631731 -0.0065631731 9.3924022e-08 -5.6662149e-07 1.6101399e-06 -7.6174639e-07 -0.0065631731 0 13478400 -0.0065631741 -0.0065631741 9.2465001e-08 -5.5793235e-07 1.5854859e-06 -7.5015856e-07 -0.0065631741 0 13478500 -0.0065631751 -0.0065631751 9.1038641e-08 -5.4944695e-07 1.5614074e-06 -7.3884452e-07 -0.0065631751 0 13478600 -0.0065631761 -0.0065631761 8.9644222e-08 -5.4115927e-07 1.5378877e-06 -7.2779573e-07 -0.0065631761 0 13478635 -0.0065631765 -0.0065631765 8.9163586e-08 -5.3830421e-07 1.5297848e-06 -7.2398979e-07 -0.0065631765 0 Loop time of 46.6019 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656269758813 -0.00656317648722 -0.00656317649712 Force two-norm initial, final = 6.10694e-05 3.14623e-06 Force max component initial, final = 5.84871e-05 8.04706e-07 Final line search alpha, max atom move = 1 8.04706e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.95 | 41.95 | 41.95 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9276 | 0.9276 | 0.9276 | 0.0 | 1.99 Output | 0.0034654 | 0.0034654 | 0.0034654 | 0.0 | 0.01 Modify | 0.043697 | 0.043697 | 0.043697 | 0.0 | 0.09 Other | | 3.677 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13478635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13478635 -0.0065570543 -0.0065570543 0.008092392 0.00058213283 -0.0022153335 0.025910377 -0.0065570543 0 13478700 -0.0065571 -0.0065571 8.0275457e-07 -4.3749689e-05 -5.6617789e-05 0.00010277574 -0.0065571 0 13478800 -0.0065571266 -0.0065571266 -1.430171e-07 -4.0242144e-06 1.8629527e-05 -1.5034364e-05 -0.0065571266 0 13478900 -0.0065571518 -0.0065571518 -6.3437825e-08 -3.8739392e-06 1.8088153e-05 -1.4404527e-05 -0.0065571518 0 13479000 -0.0065571755 -0.0065571755 8.1470341e-09 -3.7208242e-06 1.7508847e-05 -1.3763582e-05 -0.0065571755 0 13479100 -0.0065571979 -0.0065571979 7.2293057e-08 -3.5755568e-06 1.6951964e-05 -1.3159528e-05 -0.0065571979 0 13479200 -0.0065572192 -0.0065572192 1.2964676e-07 -3.4377308e-06 1.6416607e-05 -1.2589936e-05 -0.0065572192 0 13479300 -0.0065572393 -0.0065572393 1.8080079e-07 -3.3068924e-06 1.590183e-05 -1.2052535e-05 -0.0065572393 0 13479400 -0.0065572584 -0.0065572584 2.2629835e-07 -3.1826189e-06 1.5406733e-05 -1.1545219e-05 -0.0065572584 0 13479500 -0.0065572765 -0.0065572765 2.6663735e-07 -3.0645168e-06 1.4930463e-05 -1.1066034e-05 -0.0065572765 0 13479600 -0.0065572937 -0.0065572937 3.0227417e-07 -2.9522192e-06 1.4472206e-05 -1.0613164e-05 -0.0065572937 0 13479700 -0.00655731 -0.00655731 3.336271e-07 -2.8453843e-06 1.403119e-05 -1.0184924e-05 -0.00655731 0 13479800 -0.0065573256 -0.0065573256 3.6107952e-07 -2.7436932e-06 1.3606678e-05 -9.7797467e-06 -0.0065573256 0 13479900 -0.0065573403 -0.0065573403 3.8498272e-07 -2.6468482e-06 1.3197972e-05 -9.3961759e-06 -0.0065573403 0 13480000 -0.0065573544 -0.0065573544 4.0565865e-07 -2.5545713e-06 1.2804404e-05 -9.0328569e-06 -0.0065573544 0 13480100 -0.0065573679 -0.0065573679 4.2340224e-07 -2.466603e-06 1.2425339e-05 -8.6885294e-06 -0.0065573679 0 13480200 -0.0065573807 -0.0065573807 4.3848373e-07 -2.3827004e-06 1.2060172e-05 -8.3620199e-06 -0.0065573807 0 13480300 -0.0065573929 -0.0065573929 4.5115061e-07 -2.3026366e-06 1.1708325e-05 -8.0522361e-06 -0.0065573929 0 13480400 -0.0065574046 -0.0065574046 4.6162955e-07 -2.2261991e-06 1.1369248e-05 -7.7581599e-06 -0.0065574046 0 13480500 -0.0065574158 -0.0065574158 4.701281e-07 -2.1531891e-06 1.1042416e-05 -7.4788428e-06 -0.0065574158 0 13480600 -0.0065574265 -0.0065574265 4.7683626e-07 -2.0834201e-06 1.0727329e-05 -7.2134001e-06 -0.0065574265 0 13480700 -0.0065574368 -0.0065574368 4.8192792e-07 -2.0167177e-06 1.0423508e-05 -6.9610068e-06 -0.0065574368 0 13480800 -0.0065574466 -0.0065574466 4.8556219e-07 -1.9529181e-06 1.0130497e-05 -6.7208928e-06 -0.0065574466 0 13480900 -0.006557456 -0.006557456 4.8788461e-07 -1.8918677e-06 9.8478607e-06 -6.4923392e-06 -0.006557456 0 13481000 -0.0065574651 -0.0065574651 4.8902826e-07 -1.8334222e-06 9.5751817e-06 -6.2746747e-06 -0.0065574651 0 13481100 -0.0065574738 -0.0065574738 4.891148e-07 -1.7774463e-06 9.3120625e-06 -6.0672717e-06 -0.0065574738 0 13481200 -0.0065574822 -0.0065574822 4.8825541e-07 -1.7238128e-06 9.058123e-06 -5.8695439e-06 -0.0065574822 0 13481300 -0.0065574902 -0.0065574902 4.8655161e-07 -1.6724021e-06 8.8129997e-06 -5.6809428e-06 -0.0065574902 0 13481400 -0.006557498 -0.006557498 4.8409612e-07 -1.6231016e-06 8.576345e-06 -5.5009551e-06 -0.006557498 0 13481500 -0.0065575055 -0.0065575055 4.8097352e-07 -1.5758054e-06 8.3478266e-06 -5.3291007e-06 -0.0065575055 0 13481600 -0.0065575127 -0.0065575127 4.77261e-07 -1.530414e-06 8.1271266e-06 -5.1649296e-06 -0.0065575127 0 13481700 -0.0065575197 -0.0065575197 4.7302888e-07 -1.4868334e-06 7.9139405e-06 -5.0080205e-06 -0.0065575197 0 13481800 -0.0065575264 -0.0065575264 4.6834122e-07 -1.4449752e-06 7.7079773e-06 -4.8579785e-06 -0.0065575264 0 13481900 -0.0065575329 -0.0065575329 4.6325636e-07 -1.4047559e-06 7.5089583e-06 -4.7144333e-06 -0.0065575329 0 13482000 -0.0065575392 -0.0065575392 4.5782736e-07 -1.3660969e-06 7.3166165e-06 -4.5770375e-06 -0.0065575392 0 13482100 -0.0065575453 -0.0065575453 4.5210247e-07 -1.3289239e-06 7.1306964e-06 -4.4454651e-06 -0.0065575453 0 13482200 -0.0065575512 -0.0065575512 4.4612547e-07 -1.2931668e-06 6.9509533e-06 -4.3194101e-06 -0.0065575512 0 13482300 -0.006557557 -0.006557557 4.3993611e-07 -1.2587592e-06 6.7771526e-06 -4.198585e-06 -0.006557557 0 13482400 -0.0065575625 -0.0065575625 4.3357042e-07 -1.2256387e-06 6.6090696e-06 -4.0827196e-06 -0.0065575625 0 13482500 -0.0065575679 -0.0065575679 4.2706103e-07 -1.1937461e-06 6.4464891e-06 -3.97156e-06 -0.0065575679 0 13482600 -0.0065575731 -0.0065575731 4.2043741e-07 -1.1630252e-06 6.2892046e-06 -3.8648672e-06 -0.0065575731 0 13482700 -0.0065575782 -0.0065575782 4.137262e-07 -1.1334232e-06 6.1370183e-06 -3.7624165e-06 -0.0065575782 0 13482800 -0.0065575832 -0.0065575832 4.0695142e-07 -1.1048898e-06 5.9897403e-06 -3.6639963e-06 -0.0065575832 0 13482900 -0.006557588 -0.006557588 4.0013468e-07 -1.0773775e-06 5.8471888e-06 -3.5694073e-06 -0.006557588 0 13483000 -0.0065575926 -0.0065575926 3.9329542e-07 -1.0508413e-06 5.7091893e-06 -3.4784617e-06 -0.0065575926 0 13483100 -0.0065575972 -0.0065575972 3.8645104e-07 -1.0252385e-06 5.5755741e-06 -3.3909825e-06 -0.0065575972 0 13483200 -0.0065576016 -0.0065576016 3.7961715e-07 -1.0005285e-06 5.4461828e-06 -3.3068029e-06 -0.0065576016 0 13483300 -0.0065576059 -0.0065576059 3.7280767e-07 -9.7667291e-07 5.3208612e-06 -3.2257653e-06 -0.0065576059 0 13483400 -0.0065576102 -0.0065576102 3.6603495e-07 -9.5363527e-07 5.1994612e-06 -3.147721e-06 -0.0065576102 0 13483500 -0.0065576143 -0.0065576143 3.5931001e-07 -9.3138088e-07 5.0818407e-06 -3.0725298e-06 -0.0065576143 0 13483600 -0.0065576183 -0.0065576183 3.5264255e-07 -9.0987685e-07 4.9678635e-06 -3.000059e-06 -0.0065576183 0 13483700 -0.0065576222 -0.0065576222 3.4604112e-07 -8.8909185e-07 4.8573985e-06 -2.9301833e-06 -0.0065576222 0 13483800 -0.006557626 -0.006557626 3.3951322e-07 -8.6899614e-07 4.75032e-06 -2.8627842e-06 -0.006557626 0 13483900 -0.0065576298 -0.0065576298 3.3306537e-07 -8.4956141e-07 4.6465072e-06 -2.7977496e-06 -0.0065576298 0 13484000 -0.0065576334 -0.0065576334 3.2670325e-07 -8.3076072e-07 4.5458439e-06 -2.7349734e-06 -0.0065576334 0 13484100 -0.006557637 -0.006557637 3.2043168e-07 -8.1256842e-07 4.4482187e-06 -2.6743552e-06 -0.006557637 0 13484200 -0.0065576405 -0.0065576405 3.1425481e-07 -7.9496009e-07 4.3535244e-06 -2.6157999e-06 -0.0065576405 0 13484300 -0.0065576439 -0.0065576439 3.0817611e-07 -7.7791245e-07 4.261658e-06 -2.5592172e-06 -0.0065576439 0 13484400 -0.0065576473 -0.0065576473 3.0219847e-07 -7.6140333e-07 4.1725206e-06 -2.5045218e-06 -0.0065576473 0 13484500 -0.0065576506 -0.0065576506 2.9632422e-07 -7.4541159e-07 4.0860169e-06 -2.4516327e-06 -0.0065576506 0 13484600 -0.0065576538 -0.0065576538 2.9055521e-07 -7.2991705e-07 4.0020555e-06 -2.4004728e-06 -0.0065576538 0 13484700 -0.006557657 -0.006557657 2.8489286e-07 -7.1490048e-07 3.9205484e-06 -2.3509694e-06 -0.006557657 0 13484800 -0.00655766 -0.00655766 2.7933818e-07 -7.0034351e-07 3.841411e-06 -2.3030529e-06 -0.00655766 0 13484900 -0.0065576631 -0.0065576631 2.7389183e-07 -6.8622858e-07 3.7645618e-06 -2.2566577e-06 -0.0065576631 0 13485000 -0.0065576661 -0.0065576661 2.6855416e-07 -6.7253898e-07 3.6899226e-06 -2.2117212e-06 -0.0065576661 0 13485100 -0.006557669 -0.006557669 2.633252e-07 -6.5925869e-07 3.6174181e-06 -2.1681838e-06 -0.006557669 0 13485200 -0.0065576719 -0.0065576719 2.5820475e-07 -6.4637242e-07 3.5469757e-06 -2.1259891e-06 -0.0065576719 0 13485300 -0.0065576747 -0.0065576747 2.5319238e-07 -6.3386553e-07 3.4785258e-06 -2.0850831e-06 -0.0065576747 0 13485400 -0.0065576774 -0.0065576774 2.4828745e-07 -6.2172406e-07 3.4120011e-06 -2.0454147e-06 -0.0065576774 0 13485500 -0.0065576802 -0.0065576802 2.4348914e-07 -6.0993463e-07 3.3473371e-06 -2.006935e-06 -0.0065576802 0 13485600 -0.0065576828 -0.0065576828 2.3879645e-07 -5.9848443e-07 3.2844715e-06 -1.9695977e-06 -0.0065576828 0 13485700 -0.0065576855 -0.0065576855 2.3420828e-07 -5.8736121e-07 3.2233444e-06 -1.9333583e-06 -0.0065576855 0 13485800 -0.006557688 -0.006557688 2.297234e-07 -5.7655322e-07 3.1638982e-06 -1.8981748e-06 -0.006557688 0 13485900 -0.0065576906 -0.0065576906 2.2534042e-07 -5.6604924e-07 3.1060772e-06 -1.8640067e-06 -0.0065576906 0 13486000 -0.0065576931 -0.0065576931 2.2105792e-07 -5.558385e-07 3.0498281e-06 -1.8308158e-06 -0.0065576931 0 13486100 -0.0065576955 -0.0065576955 2.1687438e-07 -5.4591067e-07 2.9950991e-06 -1.7985653e-06 -0.0065576955 0 13486200 -0.006557698 -0.006557698 2.127882e-07 -5.3625586e-07 2.9418408e-06 -1.7672203e-06 -0.006557698 0 13486300 -0.0065577003 -0.0065577003 2.0879776e-07 -5.2686458e-07 2.8900051e-06 -1.7367473e-06 -0.0065577003 0 13486400 -0.0065577027 -0.0065577027 2.0490133e-07 -5.1772773e-07 2.8395461e-06 -1.7071144e-06 -0.0065577027 0 13486500 -0.006557705 -0.006557705 2.0109722e-07 -5.0883659e-07 2.7904193e-06 -1.678291e-06 -0.006557705 0 13486600 -0.0065577073 -0.0065577073 1.9738364e-07 -5.0018277e-07 2.7425818e-06 -1.6502481e-06 -0.0065577073 0 13486700 -0.0065577095 -0.0065577095 1.9375883e-07 -4.9175824e-07 2.6959923e-06 -1.6229576e-06 -0.0065577095 0 13486800 -0.0065577117 -0.0065577117 1.9022099e-07 -4.8355527e-07 2.6506111e-06 -1.5963929e-06 -0.0065577117 0 13486900 -0.0065577139 -0.0065577139 1.8676832e-07 -4.7556643e-07 2.6063998e-06 -1.5705284e-06 -0.0065577139 0 13487000 -0.006557716 -0.006557716 1.83399e-07 -4.6778461e-07 2.5633212e-06 -1.5453396e-06 -0.006557716 0 13487100 -0.0065577181 -0.0065577181 1.8011122e-07 -4.6020295e-07 2.5213398e-06 -1.5208032e-06 -0.0065577181 0 13487200 -0.0065577202 -0.0065577202 1.7690319e-07 -4.528149e-07 2.4804212e-06 -1.4968967e-06 -0.0065577202 0 13487300 -0.0065577223 -0.0065577223 1.7377311e-07 -4.4561411e-07 2.440532e-06 -1.4735985e-06 -0.0065577223 0 13487400 -0.0065577243 -0.0065577243 1.707192e-07 -4.3859449e-07 2.4016402e-06 -1.4508882e-06 -0.0065577243 0 13487500 -0.0065577263 -0.0065577263 1.6773969e-07 -4.317502e-07 2.363715e-06 -1.4287457e-06 -0.0065577263 0 13487600 -0.0065577283 -0.0065577283 1.6483282e-07 -4.2507562e-07 2.3267265e-06 -1.4071524e-06 -0.0065577283 0 13487700 -0.0065577302 -0.0065577302 1.6199687e-07 -4.1856532e-07 2.2906458e-06 -1.3860898e-06 -0.0065577302 0 13487800 -0.0065577321 -0.0065577321 1.5923013e-07 -4.122141e-07 2.2554452e-06 -1.3655407e-06 -0.0065577321 0 13487900 -0.006557734 -0.006557734 1.5653091e-07 -4.0601693e-07 2.2210979e-06 -1.3454882e-06 -0.006557734 0 13488000 -0.0065577359 -0.0065577359 1.5389756e-07 -3.99969e-07 2.1875779e-06 -1.3259162e-06 -0.0065577359 0 13488100 -0.0065577377 -0.0065577377 1.5132845e-07 -3.9406563e-07 2.1548602e-06 -1.3068093e-06 -0.0065577377 0 13488200 -0.0065577396 -0.0065577396 1.4882195e-07 -3.8830235e-07 2.1229208e-06 -1.2881525e-06 -0.0065577396 0 13488300 -0.0065577414 -0.0065577414 1.463765e-07 -3.8267486e-07 2.0917361e-06 -1.2699318e-06 -0.0065577414 0 13488400 -0.0065577431 -0.0065577431 1.4399056e-07 -3.7717897e-07 2.0612838e-06 -1.2521332e-06 -0.0065577431 0 13488500 -0.0065577449 -0.0065577449 1.4166259e-07 -3.7181069e-07 2.0315421e-06 -1.2347436e-06 -0.0065577449 0 13488600 -0.0065577466 -0.0065577466 1.3939112e-07 -3.6656615e-07 2.0024899e-06 -1.2177504e-06 -0.0065577466 0 13488635 -0.0065577472 -0.0065577472 1.3860918e-07 -3.647591e-07 1.9924807e-06 -1.2118941e-06 -0.0065577472 0 Loop time of 46.5461 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655705426546 -0.00655774720355 -0.00655774722068 Force two-norm initial, final = 7.07711e-05 4.13919e-06 Force max component initial, final = 6.8415e-05 1.05079e-06 Final line search alpha, max atom move = 1 1.05079e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.788 | 41.788 | 41.788 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1925 | 1.1925 | 1.1925 | 0.0 | 2.56 Output | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 0.01 Modify | 0.047732 | 0.047732 | 0.047732 | 0.0 | 0.10 Other | | 3.514 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13488635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13488635 -0.0065513741 -0.0065513741 0.0085323713 -0.0005944112 -0.0014849687 0.027676494 -0.0065513741 0 13488700 -0.0065514265 -0.0065514265 1.508308e-06 -6.3163e-05 -3.7673187e-05 0.00010536111 -0.0065514265 0 13488800 -0.0065514573 -0.0065514573 4.0555337e-07 -7.1486585e-07 2.0846131e-05 -1.8914605e-05 -0.0065514573 0 13488900 -0.0065514863 -0.0065514863 4.7503677e-07 -6.2172896e-07 2.0171401e-05 -1.8124562e-05 -0.0065514863 0 13489000 -0.0065515138 -0.0065515138 5.3617006e-07 -5.7431955e-07 1.9512617e-05 -1.7329787e-05 -0.0065515138 0 13489100 -0.0065515398 -0.0065515398 5.8953031e-07 -5.3077642e-07 1.8880278e-05 -1.6580911e-05 -0.0065515398 0 13489200 -0.0065515645 -0.0065515645 6.3584409e-07 -4.9073261e-07 1.8273141e-05 -1.5874876e-05 -0.0065515645 0 13489300 -0.0065515878 -0.0065515878 6.7577466e-07 -4.5390313e-07 1.7690056e-05 -1.5208829e-05 -0.0065515878 0 13489400 -0.00655161 -0.00655161 7.0992734e-07 -4.2002677e-07 1.7129935e-05 -1.4580126e-05 -0.00655161 0 13489500 -0.0065516311 -0.0065516311 7.3885448e-07 -3.8886394e-07 1.6591744e-05 -1.3986317e-05 -0.0065516311 0 13489600 -0.0065516511 -0.0065516511 7.6306007e-07 -3.6019484e-07 1.6074504e-05 -1.3425129e-05 -0.0065516511 0 13489700 -0.0065516702 -0.0065516702 7.8300394e-07 -3.3381775e-07 1.5577284e-05 -1.2894455e-05 -0.0065516702 0 13489800 -0.0065516884 -0.0065516884 7.9910548e-07 -3.0954752e-07 1.5099202e-05 -1.2392338e-05 -0.0065516884 0 13489900 -0.0065517057 -0.0065517057 8.1174716e-07 -2.8721424e-07 1.4639417e-05 -1.1916961e-05 -0.0065517057 0 13490000 -0.0065517222 -0.0065517222 8.2127774e-07 -2.6666182e-07 1.4197131e-05 -1.1466636e-05 -0.0065517222 0 13490100 -0.006551738 -0.006551738 8.2801509e-07 -2.4774698e-07 1.3771587e-05 -1.1039795e-05 -0.006551738 0 13490200 -0.0065517531 -0.0065517531 8.3224891e-07 -2.3033809e-07 1.3362063e-05 -1.0634978e-05 -0.0065517531 0 13490300 -0.0065517676 -0.0065517676 8.3424309e-07 -2.1431422e-07 1.2967871e-05 -1.0250827e-05 -0.0065517676 0 13490400 -0.0065517814 -0.0065517814 8.3423793e-07 -1.9956428e-07 1.2588358e-05 -9.8860803e-06 -0.0065517814 0 13490500 -0.0065517947 -0.0065517947 8.3245224e-07 -1.8598617e-07 1.2222903e-05 -9.5395599e-06 -0.0065517947 0 13490600 -0.0065518074 -0.0065518074 8.2908505e-07 -1.7348606e-07 1.1870911e-05 -9.21017e-06 -0.0065518074 0 13490700 -0.0065518196 -0.0065518196 8.2431743e-07 -1.619777e-07 1.1531819e-05 -8.8968888e-06 -0.0065518196 0 13490800 -0.0065518314 -0.0065518314 8.1831394e-07 -1.513818e-07 1.1205087e-05 -8.5987633e-06 -0.0065518314 0 13490900 -0.0065518427 -0.0065518427 8.1122411e-07 -1.4162545e-07 1.0890202e-05 -8.3149046e-06 -0.0065518427 0 13491000 -0.0065518536 -0.0065518536 8.0318371e-07 -1.326416e-07 1.0586676e-05 -8.0444828e-06 -0.0065518536 0 13491100 -0.006551864 -0.006551864 7.9431591e-07 -1.243686e-07 1.0294039e-05 -7.786723e-06 -0.006551864 0 13491200 -0.0065518742 -0.0065518742 7.847324e-07 -1.1674975e-07 1.0011848e-05 -7.5409011e-06 -0.0065518742 0 13491300 -0.0065518839 -0.0065518839 7.7453436e-07 -1.0973287e-07 9.7396762e-06 -7.3063403e-06 -0.0065518839 0 13491400 -0.0065518933 -0.0065518933 7.6381338e-07 -1.0326998e-07 9.4771177e-06 -7.0824076e-06 -0.0065518933 0 13491500 -0.0065519025 -0.0065519025 7.5265227e-07 -9.7316918e-08 9.2237846e-06 -6.8685109e-06 -0.0065519025 0 13491600 -0.0065519113 -0.0065519113 7.4112584e-07 -9.1833055e-08 8.9793063e-06 -6.6640957e-06 -0.0065519113 0 13491700 -0.0065519198 -0.0065519198 7.2930159e-07 -8.6781023e-08 8.7433288e-06 -6.468643e-06 -0.0065519198 0 13491800 -0.0065519281 -0.0065519281 7.1724036e-07 -8.2126392e-08 8.5155138e-06 -6.2816664e-06 -0.0065519281 0 13491900 -0.0065519361 -0.0065519361 7.0499688e-07 -7.7837518e-08 8.2955378e-06 -6.1027097e-06 -0.0065519361 0 13492000 -0.0065519438 -0.0065519438 6.9262031e-07 -7.3885234e-08 8.0830916e-06 -5.9313455e-06 -0.0065519438 0 13492100 -0.0065519514 -0.0065519514 6.8015478e-07 -7.0242725e-08 7.8778794e-06 -5.7671723e-06 -0.0065519514 0 13492200 -0.0065519587 -0.0065519587 6.6763977e-07 -6.6885291e-08 7.6796183e-06 -5.6098137e-06 -0.0065519587 0 13492300 -0.0065519658 -0.0065519658 6.5511056e-07 -6.37902e-08 7.4880377e-06 -5.4589158e-06 -0.0065519658 0 13492400 -0.0065519728 -0.0065519728 6.4259859e-07 -6.0936514e-08 7.3028784e-06 -5.3141462e-06 -0.0065519728 0 13492500 -0.0065519795 -0.0065519795 6.301318e-07 -5.8304962e-08 7.1238928e-06 -5.1751924e-06 -0.0065519795 0 13492600 -0.0065519861 -0.0065519861 6.1773497e-07 -5.5877804e-08 6.9508433e-06 -5.0417606e-06 -0.0065519861 0 13492700 -0.0065519925 -0.0065519925 6.0542997e-07 -5.3638689e-08 6.7835028e-06 -4.9135742e-06 -0.0065519925 0 13492800 -0.0065519987 -0.0065519987 5.9323604e-07 -5.1572591e-08 6.6216536e-06 -4.7903729e-06 -0.0065519987 0 13492900 -0.0065520048 -0.0065520048 5.8117004e-07 -4.966566e-08 6.4650873e-06 -4.6719115e-06 -0.0065520048 0 13493000 -0.0065520107 -0.0065520107 5.6924666e-07 -4.7905121e-08 6.3136041e-06 -4.557959e-06 -0.0065520107 0 13493100 -0.0065520165 -0.0065520165 5.5747861e-07 -4.6279255e-08 6.1670126e-06 -4.4482975e-06 -0.0065520165 0 13493200 -0.0065520222 -0.0065520222 5.4587685e-07 -4.4777215e-08 6.0251295e-06 -4.3427217e-06 -0.0065520222 0 13493300 -0.0065520277 -0.0065520277 5.3445067e-07 -4.3389076e-08 5.8877788e-06 -4.2410378e-06 -0.0065520277 0 13493400 -0.0065520331 -0.0065520331 5.2320796e-07 -4.2105639e-08 5.7547922e-06 -4.1430627e-06 -0.0065520331 0 13493500 -0.0065520384 -0.0065520384 5.1215525e-07 -4.0918471e-08 5.6260078e-06 -4.0486236e-06 -0.0065520384 0 13493600 -0.0065520436 -0.0065520436 5.0129789e-07 -3.9819799e-08 5.5012708e-06 -3.9575573e-06 -0.0065520436 0 13493700 -0.0065520486 -0.0065520486 4.9064015e-07 -3.8802452e-08 5.3804323e-06 -3.8697094e-06 -0.0065520486 0 13493800 -0.0065520536 -0.0065520536 4.8018535e-07 -3.7859846e-08 5.2633499e-06 -3.784934e-06 -0.0065520536 0 13493900 -0.0065520585 -0.0065520585 4.6993592e-07 -3.6985922e-08 5.1498865e-06 -3.7030928e-06 -0.0065520585 0 13494000 -0.0065520632 -0.0065520632 4.5989351e-07 -3.6175073e-08 5.0399108e-06 -3.6240552e-06 -0.0065520632 0 13494100 -0.0065520679 -0.0065520679 4.500591e-07 -3.5422172e-08 4.9332969e-06 -3.5476974e-06 -0.0065520679 0 13494200 -0.0065520725 -0.0065520725 4.4043302e-07 -3.4722465e-08 4.8299235e-06 -3.473902e-06 -0.0065520725 0 13494300 -0.006552077 -0.006552077 4.3101504e-07 -3.4071612e-08 4.7296746e-06 -3.4025578e-06 -0.006552077 0 13494400 -0.0065520814 -0.0065520814 4.2180446e-07 -3.3465586e-08 4.6324385e-06 -3.3335596e-06 -0.0065520814 0 13494500 -0.0065520858 -0.0065520858 4.1280011e-07 -3.2900704e-08 4.5381081e-06 -3.2668071e-06 -0.0065520858 0 13494600 -0.00655209 -0.00655209 4.0400047e-07 -3.2373562e-08 4.4465805e-06 -3.2022055e-06 -0.00655209 0 13494700 -0.0065520942 -0.0065520942 3.9540365e-07 -3.1881033e-08 4.3577567e-06 -3.1396647e-06 -0.0065520942 0 13494800 -0.0065520983 -0.0065520983 3.8700746e-07 -3.1420261e-08 4.2715417e-06 -3.0790991e-06 -0.0065520983 0 13494900 -0.0065521024 -0.0065521024 3.7880947e-07 -3.0988577e-08 4.1878442e-06 -3.0204273e-06 -0.0065521024 0 13495000 -0.0065521064 -0.0065521064 3.7080702e-07 -3.0583555e-08 4.1065766e-06 -2.963572e-06 -0.0065521064 0 13495100 -0.0065521103 -0.0065521103 3.6299724e-07 -3.0202958e-08 4.0276543e-06 -2.9084596e-06 -0.0065521103 0 13495200 -0.0065521141 -0.0065521141 3.5537711e-07 -2.9844742e-08 3.9509964e-06 -2.8550203e-06 -0.0065521141 0 13495300 -0.0065521179 -0.0065521179 3.4794348e-07 -2.9506983e-08 3.8765249e-06 -2.8031874e-06 -0.0065521179 0 13495400 -0.0065521217 -0.0065521217 3.4069306e-07 -2.9187981e-08 3.8041647e-06 -2.7528975e-06 -0.0065521217 0 13495500 -0.0065521253 -0.0065521253 3.3362246e-07 -2.8886127e-08 3.7338437e-06 -2.7040902e-06 -0.0065521253 0 13495600 -0.006552129 -0.006552129 3.2672826e-07 -2.8599944e-08 3.6654927e-06 -2.656708e-06 -0.006552129 0 13495700 -0.0065521325 -0.0065521325 3.2000693e-07 -2.8328097e-08 3.5990448e-06 -2.610696e-06 -0.0065521325 0 13495800 -0.006552136 -0.006552136 3.1345493e-07 -2.8069336e-08 3.5344359e-06 -2.5660018e-06 -0.006552136 0 13495900 -0.0065521395 -0.0065521395 3.0706868e-07 -2.7822538e-08 3.4716042e-06 -2.5225756e-06 -0.0065521395 0 13496000 -0.0065521429 -0.0065521429 3.0084458e-07 -2.7586656e-08 3.4104902e-06 -2.4803698e-06 -0.0065521429 0 13496100 -0.0065521463 -0.0065521463 2.9477902e-07 -2.7360741e-08 3.3510366e-06 -2.4393388e-06 -0.0065521463 0 13496200 -0.0065521496 -0.0065521496 2.8886841e-07 -2.7143913e-08 3.2931885e-06 -2.3994393e-06 -0.0065521496 0 13496300 -0.0065521529 -0.0065521529 2.8310916e-07 -2.693537e-08 3.2368926e-06 -2.3606298e-06 -0.0065521529 0 13496400 -0.0065521561 -0.0065521561 2.7749771e-07 -2.6734367e-08 3.1820981e-06 -2.3228706e-06 -0.0065521561 0 13496500 -0.0065521593 -0.0065521593 2.7203051e-07 -2.6540254e-08 3.1287556e-06 -2.2861238e-06 -0.0065521593 0 13496600 -0.0065521624 -0.0065521624 2.6670407e-07 -2.6352389e-08 3.0768178e-06 -2.2503532e-06 -0.0065521624 0 13496700 -0.0065521655 -0.0065521655 2.6151491e-07 -2.6170224e-08 3.026239e-06 -2.2155241e-06 -0.0065521655 0 13496800 -0.0065521686 -0.0065521686 2.5645962e-07 -2.5993235e-08 2.9769754e-06 -2.1816033e-06 -0.0065521686 0 13496900 -0.0065521716 -0.0065521716 2.5153481e-07 -2.5820956e-08 2.9289844e-06 -2.148559e-06 -0.0065521716 0 13497000 -0.0065521746 -0.0065521746 2.4673717e-07 -2.5652951e-08 2.8822254e-06 -2.1163609e-06 -0.0065521746 0 13497100 -0.0065521775 -0.0065521775 2.4206342e-07 -2.5488845e-08 2.8366589e-06 -2.0849798e-06 -0.0065521775 0 13497200 -0.0065521804 -0.0065521804 2.3751035e-07 -2.5328256e-08 2.7922471e-06 -2.0543878e-06 -0.0065521804 0 13497300 -0.0065521833 -0.0065521833 2.330748e-07 -2.5170858e-08 2.7489533e-06 -2.024558e-06 -0.0065521833 0 13497400 -0.0065521861 -0.0065521861 2.2875367e-07 -2.5016392e-08 2.7067423e-06 -1.9954649e-06 -0.0065521861 0 13497500 -0.0065521889 -0.0065521889 2.2454393e-07 -2.4864542e-08 2.6655802e-06 -1.9670839e-06 -0.0065521889 0 13497600 -0.0065521917 -0.0065521917 2.2044261e-07 -2.4715083e-08 2.6254341e-06 -1.9393912e-06 -0.0065521917 0 13497700 -0.0065521945 -0.0065521945 2.1644679e-07 -2.4567788e-08 2.5862726e-06 -1.9123644e-06 -0.0065521945 0 13497800 -0.0065521972 -0.0065521972 2.1255362e-07 -2.4422461e-08 2.5480649e-06 -1.8859816e-06 -0.0065521972 0 13497900 -0.0065521998 -0.0065521998 2.0876034e-07 -2.4278913e-08 2.5107818e-06 -1.8602219e-06 -0.0065521998 0 13498000 -0.0065522025 -0.0065522025 2.0506421e-07 -2.4136979e-08 2.4743949e-06 -1.8350653e-06 -0.0065522025 0 13498100 -0.0065522051 -0.0065522051 2.0146258e-07 -2.3996508e-08 2.4388767e-06 -1.8104925e-06 -0.0065522051 0 13498200 -0.0065522077 -0.0065522077 1.9795285e-07 -2.3857366e-08 2.4042009e-06 -1.786485e-06 -0.0065522077 0 13498300 -0.0065522102 -0.0065522102 1.9453251e-07 -2.3719436e-08 2.3703419e-06 -1.763025e-06 -0.0065522102 0 13498400 -0.0065522128 -0.0065522128 1.9119907e-07 -2.3582607e-08 2.3372751e-06 -1.7400953e-06 -0.0065522128 0 13498500 -0.0065522153 -0.0065522153 1.8795014e-07 -2.3446778e-08 2.3049768e-06 -1.7176796e-06 -0.0065522153 0 13498600 -0.0065522177 -0.0065522177 1.8478337e-07 -2.3311864e-08 2.2734239e-06 -1.6957619e-06 -0.0065522177 0 13498635 -0.0065522186 -0.0065522186 1.8369398e-07 -2.3264849e-08 2.2625524e-06 -1.6882056e-06 -0.0065522186 0 Loop time of 46.441 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655137414682 -0.00655221857786 -0.00655221860238 Force two-norm initial, final = 7.55057e-05 4.95171e-06 Force max component initial, final = 7.31149e-05 1.22283e-06 Final line search alpha, max atom move = 1 1.22283e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.974 | 41.974 | 41.974 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0336 | 1.0336 | 1.0336 | 0.0 | 2.23 Output | 0.0034721 | 0.0034721 | 0.0034721 | 0.0 | 0.01 Modify | 0.032137 | 0.032137 | 0.032137 | 0.0 | 0.07 Other | | 3.397 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13498635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13498635 -0.0065460084 -0.0065460084 0.0084410998 -0.0014503293 -0.00092777872 0.027701407 -0.0065460084 0 13498700 -0.0065460612 -0.0065460612 2.2551284e-06 -7.1722803e-05 -2.3322363e-05 0.00010181055 -0.0065460612 0 13498800 -0.0065460925 -0.0065460925 1.0713435e-06 3.0625675e-06 2.104736e-05 -2.0895897e-05 -0.0065460925 0 13498900 -0.0065461221 -0.0065461221 1.1156107e-06 3.0561523e-06 2.0329613e-05 -2.0038933e-05 -0.0065461221 0 13499000 -0.0065461501 -0.0065461501 1.1525902e-06 2.977146e-06 1.9662536e-05 -1.9181911e-05 -0.0065461501 0 13499100 -0.0065461767 -0.0065461767 1.1827812e-06 2.8996574e-06 1.9022656e-05 -1.837397e-05 -0.0065461767 0 13499200 -0.006546202 -0.006546202 1.2068721e-06 2.8238653e-06 1.8408596e-05 -1.7611844e-05 -0.006546202 0 13499300 -0.0065462259 -0.0065462259 1.2254893e-06 2.7497949e-06 1.7819161e-05 -1.6892488e-05 -0.0065462259 0 13499400 -0.0065462487 -0.0065462487 1.2392017e-06 2.6774624e-06 1.7253222e-05 -1.6213079e-05 -0.0065462487 0 13499500 -0.0065462704 -0.0065462704 1.2485269e-06 2.6068763e-06 1.6709708e-05 -1.5571004e-05 -0.0065462704 0 13499600 -0.0065462911 -0.0065462911 1.2539347e-06 2.5380384e-06 1.6187603e-05 -1.4963838e-05 -0.0065462911 0 13499700 -0.0065463109 -0.0065463109 1.2558521e-06 2.4709446e-06 1.5685945e-05 -1.4389333e-05 -0.0065463109 0 13499800 -0.0065463297 -0.0065463297 1.2546666e-06 2.4055856e-06 1.5203818e-05 -1.3845404e-05 -0.0065463297 0 13499900 -0.0065463477 -0.0065463477 1.25073e-06 2.3419478e-06 1.4740354e-05 -1.3330112e-05 -0.0065463477 0 13500000 -0.0065463649 -0.0065463649 1.2443613e-06 2.2800136e-06 1.429473e-05 -1.284166e-05 -0.0065463649 0 13500100 -0.0065463814 -0.0065463814 1.2358499e-06 2.2197621e-06 1.3866162e-05 -1.2378374e-05 -0.0065463814 0 13500200 -0.0065463972 -0.0065463972 1.2254581e-06 2.1611695e-06 1.3453904e-05 -1.19387e-05 -0.0065463972 0 13500300 -0.0065464124 -0.0065464124 1.2134232e-06 2.1042097e-06 1.305725e-05 -1.152119e-05 -0.0065464124 0 13500400 -0.0065464269 -0.0065464269 1.1999601e-06 2.0488545e-06 1.2675524e-05 -1.1124498e-05 -0.0065464269 0 13500500 -0.0065464409 -0.0065464409 1.1852634e-06 1.9950739e-06 1.2308087e-05 -1.0747371e-05 -0.0065464409 0 13500600 -0.0065464544 -0.0065464544 1.1695085e-06 1.9428369e-06 1.1954327e-05 -1.0388639e-05 -0.0065464544 0 13500700 -0.0065464674 -0.0065464674 1.1528541e-06 1.8921108e-06 1.1613664e-05 -1.0047213e-05 -0.0065464674 0 13500800 -0.0065464799 -0.0065464799 1.1354433e-06 1.8428627e-06 1.1285544e-05 -9.7220769e-06 -0.0065464799 0 13500900 -0.0065464919 -0.0065464919 1.1174049e-06 1.7950585e-06 1.096944e-05 -9.4122835e-06 -0.0065464919 0 13501000 -0.0065465035 -0.0065465035 1.098855e-06 1.748664e-06 1.0664848e-05 -9.1169473e-06 -0.0065465035 0 13501100 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-0.0065466015 9.0355921e-07 1.3546602e-06 8.1568406e-06 -6.8008232e-06 -0.0065466015 0 13502100 -0.0065466099 -0.0065466099 8.8432898e-07 1.3215118e-06 7.951624e-06 -6.6201489e-06 -0.0065466099 0 13502200 -0.006546618 -0.006546618 8.6530855e-07 1.2893708e-06 7.7534119e-06 -6.4468571e-06 -0.006546618 0 13502300 -0.0065466259 -0.0065466259 8.4652213e-07 1.2582069e-06 7.5619283e-06 -6.2805688e-06 -0.0065466259 0 13502400 -0.0065466336 -0.0065466336 8.2799066e-07 1.2279903e-06 7.3769094e-06 -6.1209277e-06 -0.0065466336 0 13502500 -0.0065466411 -0.0065466411 8.0973202e-07 1.1986919e-06 7.198103e-06 -5.9675988e-06 -0.0065466411 0 13502600 -0.0065466484 -0.0065466484 7.9176136e-07 1.1702832e-06 7.0252675e-06 -5.8202667e-06 -0.0065466484 0 13502700 -0.0065466556 -0.0065466556 7.7409137e-07 1.1427365e-06 6.858172e-06 -5.6786345e-06 -0.0065466556 0 13502800 -0.0065466626 -0.0065466626 7.5673253e-07 1.116025e-06 6.6965952e-06 -5.5424226e-06 -0.0065466626 0 13502900 -0.0065466695 -0.0065466695 7.3969332e-07 1.0901221e-06 6.5403254e-06 -5.4113676e-06 -0.0065466695 0 13503000 -0.0065466762 -0.0065466762 7.2298043e-07 1.0650024e-06 6.3891599e-06 -5.285221e-06 -0.0065466762 0 13503100 -0.0065466827 -0.0065466827 7.0659893e-07 1.0406409e-06 6.2429044e-06 -5.1637486e-06 -0.0065466827 0 13503200 -0.0065466892 -0.0065466892 6.9055246e-07 1.0170135e-06 6.101373e-06 -5.0467291e-06 -0.0065466892 0 13503300 -0.0065466955 -0.0065466955 6.7484338e-07 9.9409657e-07 5.9643874e-06 -4.9339539e-06 -0.0065466955 0 13503400 -0.0065467016 -0.0065467016 6.5947286e-07 9.7186734e-07 5.8317769e-06 -4.8252257e-06 -0.0065467016 0 13503500 -0.0065467077 -0.0065467077 6.444411e-07 9.5030364e-07 5.7033779e-06 -4.7203582e-06 -0.0065467077 0 13503600 -0.0065467136 -0.0065467136 6.2974735e-07 9.2938397e-07 5.5790333e-06 -4.6191752e-06 -0.0065467136 0 13503700 -0.0065467195 -0.0065467195 6.1539007e-07 9.0908747e-07 5.4585928e-06 -4.5215101e-06 -0.0065467195 0 13503800 -0.0065467252 -0.0065467252 6.0136701e-07 8.8939393e-07 5.3419122e-06 -4.4272051e-06 -0.0065467252 0 13503900 -0.0065467308 -0.0065467308 5.8767531e-07 8.7028377e-07 5.2288531e-06 -4.336111e-06 -0.0065467308 0 13504000 -0.0065467364 -0.0065467364 5.7431153e-07 8.51738e-07 5.1192829e-06 -4.2480863e-06 -0.0065467364 0 13504100 -0.0065467418 -0.0065467418 5.6127182e-07 8.3373828e-07 5.0130743e-06 -4.1629971e-06 -0.0065467418 0 13504200 -0.0065467471 -0.0065467471 5.4855183e-07 8.1626676e-07 4.9101051e-06 -4.0807164e-06 -0.0065467471 0 13504300 -0.0065467524 -0.0065467524 5.3614692e-07 7.9930625e-07 4.8102581e-06 -4.0011236e-06 -0.0065467524 0 13504400 -0.0065467575 -0.0065467575 5.2405214e-07 7.8284007e-07 4.7134208e-06 -3.9241044e-06 -0.0065467575 0 13504500 -0.0065467626 -0.0065467626 5.1226227e-07 7.668521e-07 4.6194852e-06 -3.8495505e-06 -0.0065467626 0 13504600 -0.0065467676 -0.0065467676 5.007719e-07 7.5132673e-07 4.5283476e-06 -3.7773587e-06 -0.0065467676 0 13504700 -0.0065467725 -0.0065467725 4.8957542e-07 7.3624887e-07 4.4399085e-06 -3.7074311e-06 -0.0065467725 0 13504800 -0.0065467774 -0.0065467774 4.7866711e-07 7.2160392e-07 4.3540721e-06 -3.6396747e-06 -0.0065467774 0 13504900 -0.0065467822 -0.0065467822 4.6804112e-07 7.0737779e-07 4.2707467e-06 -3.5740012e-06 -0.0065467822 0 13505000 -0.0065467869 -0.0065467869 4.5769153e-07 6.9355682e-07 4.189844e-06 -3.5103263e-06 -0.0065467869 0 13505100 -0.0065467915 -0.0065467915 4.4761238e-07 6.8012783e-07 4.1112793e-06 -3.44857e-06 -0.0065467915 0 13505200 -0.0065467961 -0.0065467961 4.3779766e-07 6.6707809e-07 4.0349709e-06 -3.3886561e-06 -0.0065467961 0 13505300 -0.0065468006 -0.0065468006 4.2824134e-07 6.5439525e-07 3.9608407e-06 -3.330512e-06 -0.0065468006 0 13505400 -0.0065468051 -0.0065468051 4.1893744e-07 6.4206746e-07 3.8888134e-06 -3.2740686e-06 -0.0065468051 0 13505500 -0.0065468094 -0.0065468094 4.0987993e-07 6.3008318e-07 3.8188166e-06 -3.21926e-06 -0.0065468094 0 13505600 -0.0065468138 -0.0065468138 4.0106288e-07 6.1843131e-07 3.7507807e-06 -3.1660233e-06 -0.0065468138 0 13505700 -0.006546818 -0.006546818 3.9248035e-07 6.0710111e-07 3.6846387e-06 -3.1142988e-06 -0.006546818 0 13505800 -0.0065468223 -0.0065468223 3.8412651e-07 5.9608221e-07 3.6203265e-06 -3.0640291e-06 -0.0065468223 0 13505900 -0.0065468264 -0.0065468264 3.7599557e-07 5.8536461e-07 3.557782e-06 -3.0151598e-06 -0.0065468264 0 13506000 -0.0065468305 -0.0065468305 3.6808182e-07 5.7493862e-07 3.4969456e-06 -2.9676388e-06 -0.0065468305 0 13506100 -0.0065468346 -0.0065468346 3.6037962e-07 5.647949e-07 3.4377602e-06 -2.9214162e-06 -0.0065468346 0 13506200 -0.0065468386 -0.0065468386 3.5288344e-07 5.5492442e-07 3.3801706e-06 -2.8764446e-06 -0.0065468386 0 13506300 -0.0065468426 -0.0065468426 3.4558782e-07 5.4531846e-07 3.3241236e-06 -2.8326786e-06 -0.0065468426 0 13506400 -0.0065468465 -0.0065468465 3.3848742e-07 5.3596859e-07 3.2695682e-06 -2.7900746e-06 -0.0065468465 0 13506500 -0.0065468503 -0.0065468503 3.3157697e-07 5.2686668e-07 3.2164553e-06 -2.7485911e-06 -0.0065468503 0 13506600 -0.0065468542 -0.0065468542 3.2485133e-07 5.1800489e-07 3.1647375e-06 -2.7081884e-06 -0.0065468542 0 13506700 -0.0065468579 -0.0065468579 3.1830545e-07 5.093756e-07 3.1143692e-06 -2.6688285e-06 -0.0065468579 0 13506800 -0.0065468617 -0.0065468617 3.119344e-07 5.0097151e-07 3.0653065e-06 -2.6304748e-06 -0.0065468617 0 13506900 -0.0065468654 -0.0065468654 3.0573335e-07 4.9278553e-07 3.0175071e-06 -2.5930926e-06 -0.0065468654 0 13507000 -0.006546869 -0.006546869 2.9969757e-07 4.8481081e-07 2.9709302e-06 -2.5566483e-06 -0.006546869 0 13507100 -0.0065468726 -0.0065468726 2.9382247e-07 4.7704076e-07 2.9255367e-06 -2.5211101e-06 -0.0065468726 0 13507200 -0.0065468762 -0.0065468762 2.8810352e-07 4.69469e-07 2.8812887e-06 -2.4864471e-06 -0.0065468762 0 13507300 -0.0065468797 -0.0065468797 2.8253635e-07 4.6208936e-07 2.8381497e-06 -2.45263e-06 -0.0065468797 0 13507400 -0.0065468832 -0.0065468832 2.7711667e-07 4.548959e-07 2.7960847e-06 -2.4196306e-06 -0.0065468832 0 13507500 -0.0065468867 -0.0065468867 2.718403e-07 4.4788285e-07 2.7550597e-06 -2.3874216e-06 -0.0065468867 0 13507600 -0.0065468901 -0.0065468901 2.6670317e-07 4.4104468e-07 2.7150421e-06 -2.3559773e-06 -0.0065468901 0 13507700 -0.0065468935 -0.0065468935 2.6170131e-07 4.3437599e-07 2.6760004e-06 -2.3252725e-06 -0.0065468935 0 13507800 -0.0065468968 -0.0065468968 2.5683088e-07 4.2787164e-07 2.6379044e-06 -2.2952834e-06 -0.0065468968 0 13507900 -0.0065469001 -0.0065469001 2.520881e-07 4.2152659e-07 2.6007246e-06 -2.2659869e-06 -0.0065469001 0 13508000 -0.0065469034 -0.0065469034 2.4746933e-07 4.1533601e-07 2.5644329e-06 -2.2373609e-06 -0.0065469034 0 13508100 -0.0065469067 -0.0065469067 2.4297101e-07 4.0929522e-07 2.5290021e-06 -2.2093843e-06 -0.0065469067 0 13508200 -0.0065469099 -0.0065469099 2.3858968e-07 4.033997e-07 2.4944058e-06 -2.1820364e-06 -0.0065469099 0 13508300 -0.0065469131 -0.0065469131 2.3432198e-07 3.976451e-07 2.4606187e-06 -2.1552978e-06 -0.0065469131 0 13508400 -0.0065469162 -0.0065469162 2.3016463e-07 3.9202716e-07 2.4276163e-06 -2.1291496e-06 -0.0065469162 0 13508500 -0.0065469194 -0.0065469194 2.2611447e-07 3.8654184e-07 2.395375e-06 -2.1035735e-06 -0.0065469194 0 13508600 -0.0065469225 -0.0065469225 2.2216841e-07 3.8118518e-07 2.3638721e-06 -2.078552e-06 -0.0065469225 0 13508635 -0.0065469235 -0.0065469235 2.2081132e-07 3.7934004e-07 2.3530163e-06 -2.0699224e-06 -0.0065469235 0 Loop time of 46.4496 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654600835586 -0.00654692349835 -0.00654692352905 Force two-norm initial, final = 7.56657e-05 5.54096e-06 Force max component initial, final = 7.32205e-05 1.32151e-06 Final line search alpha, max atom move = 1 1.32151e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.645 | 41.645 | 41.645 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.106 | 1.106 | 1.106 | 0.0 | 2.38 Output | 0.036165 | 0.036165 | 0.036165 | 0.0 | 0.08 Modify | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.16 Other | | 3.59 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13508635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13508635 -0.0065411677 -0.0065411677 0.0079524847 -0.0019666664 -0.00053219876 0.026356319 -0.0065411677 0 13508700 -0.0065412161 -0.0065412161 2.8742947e-06 -7.2258747e-05 -1.3460276e-05 9.4341907e-05 -0.0065412161 0 13508800 -0.0065412451 -0.0065412451 1.6878695e-06 6.2653438e-06 1.9752881e-05 -2.0954616e-05 -0.0065412451 0 13508900 -0.0065412725 -0.0065412725 1.7012631e-06 6.1625547e-06 1.9063841e-05 -2.0122606e-05 -0.0065412725 0 13509000 -0.0065412986 -0.0065412986 1.7092614e-06 5.9764533e-06 1.8443427e-05 -1.9292096e-05 -0.0065412986 0 13509100 -0.0065413235 -0.0065413235 1.7122279e-06 5.7966199e-06 1.7848301e-05 -1.8508237e-05 -0.0065413235 0 13509200 -0.0065413471 -0.0065413471 1.7107306e-06 5.6230245e-06 1.7277132e-05 -1.7767965e-05 -0.0065413471 0 13509300 -0.0065413696 -0.0065413696 1.7052837e-06 5.4554534e-06 1.6728817e-05 -1.706842e-05 -0.0065413696 0 13509400 -0.006541391 -0.006541391 1.6963532e-06 5.2936985e-06 1.6202312e-05 -1.6406951e-05 -0.006541391 0 13509500 -0.0065414115 -0.0065414115 1.6843605e-06 5.1375573e-06 1.5696626e-05 -1.5781102e-05 -0.0065414115 0 13509600 -0.006541431 -0.006541431 1.6696869e-06 4.9868337e-06 1.5210819e-05 -1.5188592e-05 -0.006541431 0 13509700 -0.0065414497 -0.0065414497 1.6526771e-06 4.8413371e-06 1.4743999e-05 -1.4627305e-05 -0.0065414497 0 13509800 -0.0065414676 -0.0065414676 1.6336424e-06 4.700883e-06 1.4295321e-05 -1.4095276e-05 -0.0065414676 0 13509900 -0.0065414848 -0.0065414848 1.6128639e-06 4.5652925e-06 1.3863978e-05 -1.3590679e-05 -0.0065414848 0 13510000 -0.0065415013 -0.0065415013 1.5905951e-06 4.4343924e-06 1.3449209e-05 -1.3111816e-05 -0.0065415013 0 13510100 -0.0065415171 -0.0065415171 1.5670643e-06 4.3080151e-06 1.3050286e-05 -1.2657108e-05 -0.0065415171 0 13510200 -0.0065415323 -0.0065415323 1.5424771e-06 4.1859986e-06 1.2666519e-05 -1.2225086e-05 -0.0065415323 0 13510300 -0.0065415469 -0.0065415469 1.5170184e-06 4.0681861e-06 1.2297251e-05 -1.1814382e-05 -0.0065415469 0 13510400 -0.006541561 -0.006541561 1.4908543e-06 3.9544261e-06 1.1941858e-05 -1.1423721e-05 -0.006541561 0 13510500 -0.0065415746 -0.0065415746 1.4641337e-06 3.8445723e-06 1.1599744e-05 -1.1051916e-05 -0.0065415746 0 13510600 -0.0065415877 -0.0065415877 1.4369899e-06 3.7384834e-06 1.1270344e-05 -1.0697858e-05 -0.0065415877 0 13510700 -0.0065416003 -0.0065416003 1.4095421e-06 3.636023e-06 1.0953118e-05 -1.0360515e-05 -0.0065416003 0 13510800 -0.0065416126 -0.0065416126 1.3818968e-06 3.5370593e-06 1.0647552e-05 -1.0038921e-05 -0.0065416126 0 13510900 -0.0065416244 -0.0065416244 1.3541487e-06 3.4414653e-06 1.0353156e-05 -9.7321751e-06 -0.0065416244 0 13511000 -0.0065416359 -0.0065416359 1.3263819e-06 3.3491184e-06 1.0069463e-05 -9.4394361e-06 -0.0065416359 0 13511100 -0.006541647 -0.006541647 1.2986712e-06 3.2599005e-06 9.7960294e-06 -9.1599165e-06 -0.006541647 0 13511200 -0.0065416578 -0.0065416578 1.2710823e-06 3.1736976e-06 9.5324291e-06 -8.8928799e-06 -0.0065416578 0 13511300 -0.0065416682 -0.0065416682 1.2436733e-06 3.0903997e-06 9.2782575e-06 -8.6376375e-06 -0.0065416682 0 13511400 -0.0065416784 -0.0065416784 1.2164951e-06 3.0099012e-06 9.0331281e-06 -8.3935439e-06 -0.0065416784 0 13511500 -0.0065416883 -0.0065416883 1.1895922e-06 2.9320998e-06 8.7966718e-06 -8.1599949e-06 -0.0065416883 0 13511600 -0.0065416979 -0.0065416979 1.1630033e-06 2.8568974e-06 8.5685363e-06 -7.9364239e-06 -0.0065416979 0 13511700 -0.0065417072 -0.0065417072 1.1367616e-06 2.7841992e-06 8.3483852e-06 -7.7222996e-06 -0.0065417072 0 13511800 -0.0065417163 -0.0065417163 1.1108958e-06 2.713914e-06 8.1358972e-06 -7.5171238e-06 -0.0065417163 0 13511900 -0.0065417252 -0.0065417252 1.0854301e-06 2.6459539e-06 7.9307651e-06 -7.3204286e-06 -0.0065417252 0 13512000 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-0.0065418622 6.8970514e-07 1.7007172e-06 5.1069719e-06 -4.7385737e-06 -0.0065418622 0 13513900 -0.0065418681 -0.0065418681 6.7349551e-07 1.665077e-06 5.001393e-06 -4.6459835e-06 -0.0065418681 0 13514000 -0.006541874 -0.006541874 6.5770818e-07 1.6305166e-06 4.899059e-06 -4.5564511e-06 -0.006541874 0 13514100 -0.0065418798 -0.0065418798 6.4233487e-07 1.5969981e-06 4.7998515e-06 -4.469845e-06 -0.0065418798 0 13514200 -0.0065418855 -0.0065418855 6.2736707e-07 1.564485e-06 4.703657e-06 -4.3860408e-06 -0.0065418855 0 13514300 -0.0065418911 -0.0065418911 6.127962e-07 1.5329424e-06 4.6103663e-06 -4.3049201e-06 -0.0065418911 0 13514400 -0.0065418966 -0.0065418966 5.9861358e-07 1.5023364e-06 4.519875e-06 -4.2263707e-06 -0.0065418966 0 13514500 -0.0065419021 -0.0065419021 5.8481046e-07 1.4726345e-06 4.4320826e-06 -4.1502857e-06 -0.0065419021 0 13514600 -0.0065419075 -0.0065419075 5.7137808e-07 1.4438054e-06 4.3468927e-06 -4.0765639e-06 -0.0065419075 0 13514700 -0.0065419128 -0.0065419128 5.583077e-07 1.4158191e-06 4.2642127e-06 -4.0051087e-06 -0.0065419128 0 13514800 -0.006541918 -0.006541918 5.4559058e-07 1.3886465e-06 4.1839537e-06 -3.9358285e-06 -0.006541918 0 13514900 -0.0065419232 -0.0065419232 5.3321805e-07 1.3622597e-06 4.1060303e-06 -3.8686359e-06 -0.0065419232 0 13515000 -0.0065419283 -0.0065419283 5.211815e-07 1.3366319e-06 4.0303604e-06 -3.8034478e-06 -0.0065419283 0 13515100 -0.0065419333 -0.0065419333 5.094724e-07 1.3117372e-06 3.9568652e-06 -3.7401852e-06 -0.0065419333 0 13515200 -0.0065419383 -0.0065419383 4.9808234e-07 1.2875506e-06 3.885469e-06 -3.6787726e-06 -0.0065419383 0 13515300 -0.0065419432 -0.0065419432 4.8700299e-07 1.2640482e-06 3.816099e-06 -3.6191382e-06 -0.0065419432 0 13515400 -0.0065419481 -0.0065419481 4.7622615e-07 1.2412069e-06 3.7486851e-06 -3.5612136e-06 -0.0065419481 0 13515500 -0.0065419529 -0.0065419529 4.6574377e-07 1.2190044e-06 3.6831602e-06 -3.5049333e-06 -0.0065419529 0 13515600 -0.0065419576 -0.0065419576 4.5554792e-07 1.1974193e-06 3.6194595e-06 -3.4502351e-06 -0.0065419576 0 13515700 -0.0065419623 -0.0065419623 4.4563082e-07 1.1764309e-06 3.5575209e-06 -3.3970594e-06 -0.0065419623 0 13515800 -0.0065419669 -0.0065419669 4.3598482e-07 1.1560194e-06 3.4972845e-06 -3.3453495e-06 -0.0065419669 0 13515900 -0.0065419715 -0.0065419715 4.2660245e-07 1.1361657e-06 3.4386928e-06 -3.2950511e-06 -0.0065419715 0 13516000 -0.006541976 -0.006541976 4.1747638e-07 1.1168511e-06 3.3816904e-06 -3.2461124e-06 -0.006541976 0 13516100 -0.0065419805 -0.0065419805 4.0859945e-07 1.0980581e-06 3.3262241e-06 -3.1984838e-06 -0.0065419805 0 13516200 -0.0065419849 -0.0065419849 3.9996464e-07 1.0797694e-06 3.2722426e-06 -3.152118e-06 -0.0065419849 0 13516300 -0.0065419893 -0.0065419893 3.9156512e-07 1.0619685e-06 3.2196966e-06 -3.1069698e-06 -0.0065419893 0 13516400 -0.0065419936 -0.0065419936 3.8339419e-07 1.0446396e-06 3.1685386e-06 -3.0629957e-06 -0.0065419936 0 13516500 -0.0065419979 -0.0065419979 3.7544534e-07 1.0277672e-06 3.118723e-06 -3.0201542e-06 -0.0065419979 0 13516600 -0.0065420021 -0.0065420021 3.677122e-07 1.0113367e-06 3.0702057e-06 -2.9784058e-06 -0.0065420021 0 13516700 -0.0065420063 -0.0065420063 3.6018859e-07 9.9533367e-07 3.0229444e-06 -2.9377123e-06 -0.0065420063 0 13516800 -0.0065420105 -0.0065420105 3.5286844e-07 9.7974447e-07 2.9768982e-06 -2.8980374e-06 -0.0065420105 0 13516900 -0.0065420146 -0.0065420146 3.4574589e-07 9.6455586e-07 2.9320279e-06 -2.8593461e-06 -0.0065420146 0 13517000 -0.0065420187 -0.0065420187 3.388152e-07 9.4975503e-07 2.8882956e-06 -2.821605e-06 -0.0065420187 0 13517100 -0.0065420227 -0.0065420227 3.320708e-07 9.353297e-07 2.8456648e-06 -2.7847821e-06 -0.0065420227 0 13517200 -0.0065420267 -0.0065420267 3.2550727e-07 9.2126797e-07 2.8041004e-06 -2.7488466e-06 -0.0065420267 0 13517300 -0.0065420306 -0.0065420306 3.1911933e-07 9.0755838e-07 2.7635685e-06 -2.7137689e-06 -0.0065420306 0 13517400 -0.0065420346 -0.0065420346 3.1290186e-07 8.9418988e-07 2.7240365e-06 -2.6795208e-06 -0.0065420346 0 13517500 -0.0065420384 -0.0065420384 3.0684987e-07 8.8115183e-07 2.6854729e-06 -2.6460751e-06 -0.0065420384 0 13517600 -0.0065420423 -0.0065420423 3.0095853e-07 8.6843393e-07 2.6478473e-06 -2.6134057e-06 -0.0065420423 0 13517700 -0.0065420461 -0.0065420461 2.9522312e-07 8.5602627e-07 2.6111306e-06 -2.5814875e-06 -0.0065420461 0 13517800 -0.0065420499 -0.0065420499 2.8963908e-07 8.4391924e-07 2.5752945e-06 -2.5502965e-06 -0.0065420499 0 13517900 -0.0065420536 -0.0065420536 2.8420197e-07 8.3210364e-07 2.5403118e-06 -2.5198095e-06 -0.0065420536 0 13518000 -0.0065420573 -0.0065420573 2.789075e-07 8.2057053e-07 2.5061563e-06 -2.4900043e-06 -0.0065420573 0 13518100 -0.006542061 -0.006542061 2.7375146e-07 8.093113e-07 2.4728027e-06 -2.4608596e-06 -0.006542061 0 13518200 -0.0065420646 -0.0065420646 2.6872982e-07 7.9831764e-07 2.4402265e-06 -2.4323547e-06 -0.0065420646 0 13518300 -0.0065420682 -0.0065420682 2.6383862e-07 7.8758154e-07 2.4084043e-06 -2.4044699e-06 -0.0065420682 0 13518400 -0.0065420718 -0.0065420718 2.5907406e-07 7.7709523e-07 2.3773132e-06 -2.3771862e-06 -0.0065420718 0 13518500 -0.0065420754 -0.0065420754 2.5443241e-07 7.6685123e-07 2.3469313e-06 -2.3504853e-06 -0.0065420754 0 13518600 -0.0065420789 -0.0065420789 2.4991009e-07 7.5684233e-07 2.3172374e-06 -2.3243495e-06 -0.0065420789 0 13518635 -0.0065420801 -0.0065420801 2.4835482e-07 7.5339345e-07 2.3070033e-06 -2.3153323e-06 -0.0065420801 0 Loop time of 46.6104 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006541167675 -0.0065420800808 -0.00654208011572 Force two-norm initial, final = 7.21471e-05 5.90993e-06 Force max component initial, final = 6.97038e-05 1.35649e-06 Final line search alpha, max atom move = 1 1.35649e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.081 | 42.081 | 42.081 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0138 | 1.0138 | 1.0138 | 0.0 | 2.18 Output | 0.024094 | 0.024094 | 0.024094 | 0.0 | 0.05 Modify | 0.068172 | 0.068172 | 0.068172 | 0.0 | 0.15 Other | | 3.424 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13518635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13518635 -0.0065426915 -0.0065426915 -0.00085653798 -0.00016212794 0.00046567998 -0.002873166 -0.0065426915 0 13518700 -0.0065426938 -0.0065426938 -2.9397724e-07 3.5989512e-07 1.2732088e-05 -1.3973915e-05 -0.0065426938 0 13518800 -0.0065426969 -0.0065426969 -1.7843708e-07 1.0913877e-07 5.3222805e-07 -1.1766781e-06 -0.0065426969 0 13518900 -0.0065426999 -0.0065426999 -1.6890456e-07 1.3169005e-07 5.3892813e-07 -1.1773318e-06 -0.0065426999 0 13519000 -0.0065427029 -0.0065427029 -1.5977349e-07 1.4083161e-07 5.62299e-07 -1.1824511e-06 -0.0065427029 0 13519100 -0.0065427058 -0.0065427058 -1.5102158e-07 1.4950454e-07 5.8458213e-07 -1.1871514e-06 -0.0065427058 0 13519200 -0.0065427088 -0.0065427088 -1.4263235e-07 1.5776695e-07 6.0578129e-07 -1.1914453e-06 -0.0065427088 0 13519300 -0.0065427117 -0.0065427117 -1.345901e-07 1.6563574e-07 6.2594e-07 -1.195346e-06 -0.0065427117 0 13519400 -0.0065427146 -0.0065427146 -1.268799e-07 1.7312703e-07 6.4510011e-07 -1.1988668e-06 -0.0065427146 0 13519500 -0.0065427174 -0.0065427174 -1.1948746e-07 1.8025632e-07 6.6330191e-07 -1.2020206e-06 -0.0065427174 0 13519600 -0.0065427202 -0.0065427202 -1.1239923e-07 1.8703838e-07 6.8058403e-07 -1.2048201e-06 -0.0065427202 0 13519700 -0.0065427231 -0.0065427231 -1.0560225e-07 1.9348743e-07 6.969836e-07 -1.2072778e-06 -0.0065427231 0 13519800 -0.0065427259 -0.0065427259 -9.9084183e-08 1.9961713e-07 7.125363e-07 -1.209406e-06 -0.0065427259 0 13519900 -0.0065427286 -0.0065427286 -9.2833256e-08 2.0544053e-07 7.2727637e-07 -1.2112167e-06 -0.0065427286 0 13520000 -0.0065427314 -0.0065427314 -8.6838224e-08 2.1097016e-07 7.4123676e-07 -1.2127216e-06 -0.0065427314 0 13520100 -0.0065427341 -0.0065427341 -8.1088373e-08 2.1621808e-07 7.5444907e-07 -1.2139323e-06 -0.0065427341 0 13520200 -0.0065427368 -0.0065427368 -7.5573459e-08 2.2119581e-07 7.6694369e-07 -1.2148599e-06 -0.0065427368 0 13520300 -0.0065427395 -0.0065427395 -7.0283715e-08 2.2591441e-07 7.7874979e-07 -1.2155153e-06 -0.0065427395 0 13520400 -0.0065427422 -0.0065427422 -6.5209805e-08 2.3038451e-07 7.8989541e-07 -1.2159093e-06 -0.0065427422 0 13520500 -0.0065427448 -0.0065427448 -6.0342801e-08 2.3461632e-07 8.0040748e-07 -1.2160522e-06 -0.0065427448 0 13520600 -0.0065427475 -0.0065427475 -5.5674183e-08 2.3861961e-07 8.1031188e-07 -1.215954e-06 -0.0065427475 0 13520700 -0.0065427501 -0.0065427501 -5.1195814e-08 2.4240375e-07 8.1963345e-07 -1.2156246e-06 -0.0065427501 0 13520800 -0.0065427527 -0.0065427527 -4.6899889e-08 2.4597777e-07 8.283961e-07 -1.2150735e-06 -0.0065427527 0 13520900 -0.0065427553 -0.0065427553 -4.2778976e-08 2.493503e-07 8.3662274e-07 -1.21431e-06 -0.0065427553 0 13521000 -0.0065427578 -0.0065427578 -3.8825946e-08 2.5252963e-07 8.4433542e-07 -1.2133429e-06 -0.0065427578 0 13521100 -0.0065427604 -0.0065427604 -3.5033987e-08 2.5552373e-07 8.5155532e-07 -1.212181e-06 -0.0065427604 0 13521200 -0.0065427629 -0.0065427629 -3.139657e-08 2.5834026e-07 8.5830278e-07 -1.2108328e-06 -0.0065427629 0 13521300 -0.0065427654 -0.0065427654 -2.7907471e-08 2.6098653e-07 8.6459733e-07 -1.2093063e-06 -0.0065427654 0 13521400 -0.0065427679 -0.0065427679 -2.4560698e-08 2.634696e-07 8.7045775e-07 -1.2076094e-06 -0.0065427679 0 13521500 -0.0065427704 -0.0065427704 -2.1350553e-08 2.6579621e-07 8.7590208e-07 -1.2057499e-06 -0.0065427704 0 13521600 -0.0065427728 -0.0065427728 -1.8271548e-08 2.6797287e-07 8.8094765e-07 -1.2037352e-06 -0.0065427728 0 13521700 -0.0065427753 -0.0065427753 -1.5318439e-08 2.7000581e-07 8.8561107e-07 -1.2015722e-06 -0.0065427753 0 13521800 -0.0065427777 -0.0065427777 -1.2486208e-08 2.71901e-07 8.8990838e-07 -1.199268e-06 -0.0065427777 0 13521900 -0.0065427801 -0.0065427801 -9.7700343e-09 2.7366419e-07 8.9385494e-07 -1.1968292e-06 -0.0065427801 0 13522000 -0.0065427825 -0.0065427825 -7.1653084e-09 2.7530089e-07 8.9746548e-07 -1.1942623e-06 -0.0065427825 0 13522100 -0.0065427849 -0.0065427849 -4.6676127e-09 2.7681641e-07 9.007542e-07 -1.1915735e-06 -0.0065427849 0 13522200 -0.0065427873 -0.0065427873 -2.2727153e-09 2.7821581e-07 9.037347e-07 -1.1887687e-06 -0.0065427873 0 13522300 -0.0065427896 -0.0065427896 2.3455949e-11 2.7950399e-07 9.0642009e-07 -1.1858537e-06 -0.0065427896 0 13522400 -0.006542792 -0.006542792 2.2247964e-09 2.8068563e-07 9.0882294e-07 -1.1828342e-06 -0.006542792 0 13522500 -0.0065427943 -0.0065427943 4.3350305e-09 2.8176522e-07 9.1095531e-07 -1.1797154e-06 -0.0065427943 0 13522600 -0.0065427966 -0.0065427966 6.3577474e-09 2.8274711e-07 9.1282881e-07 -1.1765027e-06 -0.0065427966 0 13522700 -0.0065427989 -0.0065427989 8.2963799e-09 2.8363542e-07 9.1445458e-07 -1.1732009e-06 -0.0065427989 0 13522800 -0.0065428012 -0.0065428012 1.0154229e-08 2.8443416e-07 9.1584334e-07 -1.1698148e-06 -0.0065428012 0 13522900 -0.0065428035 -0.0065428035 1.1934449e-08 2.8514713e-07 9.1700535e-07 -1.1663491e-06 -0.0065428035 0 13523000 -0.0065428057 -0.0065428057 1.3640082e-08 2.8577803e-07 9.1795051e-07 -1.1628083e-06 -0.0065428057 0 13523100 -0.006542808 -0.006542808 1.5274041e-08 2.8633038e-07 9.186883e-07 -1.1591966e-06 -0.006542808 0 13523200 -0.0065428102 -0.0065428102 1.6839106e-08 2.8680755e-07 9.1922782e-07 -1.1555181e-06 -0.0065428102 0 13523300 -0.0065428124 -0.0065428124 1.8337982e-08 2.8721283e-07 9.1957784e-07 -1.1517767e-06 -0.0065428124 0 13523400 -0.0065428146 -0.0065428146 1.977324e-08 2.8754933e-07 9.1974677e-07 -1.1479764e-06 -0.0065428146 0 13523500 -0.0065428168 -0.0065428168 2.1147337e-08 2.8782003e-07 9.1974268e-07 -1.1441207e-06 -0.0065428168 0 13523600 -0.006542819 -0.006542819 2.2462672e-08 2.8802785e-07 9.1957334e-07 -1.1402132e-06 -0.006542819 0 13523700 -0.0065428212 -0.0065428212 2.3721512e-08 2.8817553e-07 9.1924619e-07 -1.1362572e-06 -0.0065428212 0 13523800 -0.0065428233 -0.0065428233 2.4926052e-08 2.8826574e-07 9.1876839e-07 -1.132256e-06 -0.0065428233 0 13523900 -0.0065428255 -0.0065428255 2.6078391e-08 2.8830104e-07 9.181468e-07 -1.1282127e-06 -0.0065428255 0 13524000 -0.0065428276 -0.0065428276 2.7180555e-08 2.8828387e-07 9.1738804e-07 -1.1241302e-06 -0.0065428276 0 13524100 -0.0065428297 -0.0065428297 2.8234485e-08 2.8821658e-07 9.1649844e-07 -1.1200116e-06 -0.0065428297 0 13524200 -0.0065428318 -0.0065428318 2.9242047e-08 2.8810145e-07 9.1548409e-07 -1.1158594e-06 -0.0065428318 0 13524300 -0.0065428339 -0.0065428339 3.0205032e-08 2.8794062e-07 9.1435083e-07 -1.1116764e-06 -0.0065428339 0 13524400 -0.006542836 -0.006542836 3.1125163e-08 2.8773621e-07 9.1310427e-07 -1.107465e-06 -0.006542836 0 13524500 -0.0065428381 -0.0065428381 3.20041e-08 2.874902e-07 9.1174981e-07 -1.1032277e-06 -0.0065428381 0 13524600 -0.0065428402 -0.0065428402 3.2843424e-08 2.8720451e-07 9.1029261e-07 -1.0989668e-06 -0.0065428402 0 13524700 -0.0065428422 -0.0065428422 3.3644668e-08 2.86881e-07 9.0873765e-07 -1.0946846e-06 -0.0065428422 0 13524800 -0.0065428443 -0.0065428443 3.4409309e-08 2.8652143e-07 9.070897e-07 -1.0903832e-06 -0.0065428443 0 13524900 -0.0065428463 -0.0065428463 3.5138753e-08 2.8612751e-07 9.0535333e-07 -1.0860646e-06 -0.0065428463 0 13525000 -0.0065428483 -0.0065428483 3.5834352e-08 2.8570086e-07 9.0353295e-07 -1.0817308e-06 -0.0065428483 0 13525100 -0.0065428503 -0.0065428503 3.6497431e-08 2.8524307e-07 9.0163277e-07 -1.0773836e-06 -0.0065428503 0 13525200 -0.0065428523 -0.0065428523 3.7129234e-08 2.8475564e-07 8.9965686e-07 -1.0730248e-06 -0.0065428523 0 13525300 -0.0065428543 -0.0065428543 3.7730959e-08 2.8423999e-07 8.9760907e-07 -1.0686562e-06 -0.0065428543 0 13525400 -0.0065428563 -0.0065428563 3.8303781e-08 2.8369755e-07 8.9549316e-07 -1.0642794e-06 -0.0065428563 0 13525500 -0.0065428582 -0.0065428582 3.8848815e-08 2.8312962e-07 8.9331272e-07 -1.0598959e-06 -0.0065428582 0 13525600 -0.0065428602 -0.0065428602 3.9367128e-08 2.8253748e-07 8.9107116e-07 -1.0555073e-06 -0.0065428602 0 13525700 -0.0065428621 -0.0065428621 3.9859755e-08 2.8192237e-07 8.8877179e-07 -1.0511149e-06 -0.0065428621 0 13525800 -0.0065428641 -0.0065428641 4.0327683e-08 2.8128548e-07 8.8641777e-07 -1.0467202e-06 -0.0065428641 0 13525900 -0.006542866 -0.006542866 4.0771883e-08 2.8062792e-07 8.8401216e-07 -1.0423244e-06 -0.006542866 0 13526000 -0.0065428679 -0.0065428679 4.1193257e-08 2.7995077e-07 8.8155785e-07 -1.0379288e-06 -0.0065428679 0 13526100 -0.0065428698 -0.0065428698 4.1592706e-08 2.792551e-07 8.7905765e-07 -1.0335346e-06 -0.0065428698 0 13526200 -0.0065428717 -0.0065428717 4.1971062e-08 2.7854188e-07 8.7651422e-07 -1.0291429e-06 -0.0065428717 0 13526300 -0.0065428736 -0.0065428736 4.2329154e-08 2.7781209e-07 8.7393015e-07 -1.0247548e-06 -0.0065428736 0 13526400 -0.0065428754 -0.0065428754 4.2667773e-08 2.7706665e-07 8.7130791e-07 -1.0203712e-06 -0.0065428754 0 13526500 -0.0065428773 -0.0065428773 4.2987657e-08 2.7630642e-07 8.6864984e-07 -1.0159933e-06 -0.0065428773 0 13526600 -0.0065428792 -0.0065428792 4.3289548e-08 2.7553227e-07 8.6595822e-07 -1.0116218e-06 -0.0065428792 0 13526700 -0.006542881 -0.006542881 4.3574146e-08 2.74745e-07 8.6323523e-07 -1.0072578e-06 -0.006542881 0 13526800 -0.0065428828 -0.0065428828 4.3842127e-08 2.7394541e-07 8.6048296e-07 -1.002902e-06 -0.0065428828 0 13526900 -0.0065428847 -0.0065428847 4.4094126e-08 2.7313421e-07 8.5770338e-07 -9.9855522e-07 -0.0065428847 0 13527000 -0.0065428865 -0.0065428865 4.4330789e-08 2.7231216e-07 8.5489845e-07 -9.9421824e-07 -0.0065428865 0 13527100 -0.0065428883 -0.0065428883 4.4552693e-08 2.7147991e-07 8.5206996e-07 -9.8989179e-07 -0.0065428883 0 13527200 -0.0065428901 -0.0065428901 4.4760447e-08 2.7063816e-07 8.4921971e-07 -9.8557653e-07 -0.0065428901 0 13527300 -0.0065428919 -0.0065428919 4.4954578e-08 2.6978751e-07 8.4634935e-07 -9.8127313e-07 -0.0065428919 0 13527400 -0.0065428937 -0.0065428937 4.5135636e-08 2.6892857e-07 8.4346052e-07 -9.7698218e-07 -0.0065428937 0 13527500 -0.0065428954 -0.0065428954 4.5304124e-08 2.6806193e-07 8.4055474e-07 -9.727043e-07 -0.0065428954 0 13527600 -0.0065428972 -0.0065428972 4.5460544e-08 2.6718813e-07 8.3763351e-07 -9.6844001e-07 -0.0065428972 0 13527700 -0.006542899 -0.006542899 4.5605382e-08 2.6630773e-07 8.3469825e-07 -9.6418983e-07 -0.006542899 0 13527800 -0.0065429007 -0.0065429007 4.5739093e-08 2.6542123e-07 8.3175032e-07 -9.5995427e-07 -0.0065429007 0 13527900 -0.0065429024 -0.0065429024 4.5862111e-08 2.6452911e-07 8.28791e-07 -9.5573378e-07 -0.0065429024 0 13528000 -0.0065429042 -0.0065429042 4.5974871e-08 2.6363185e-07 8.2582155e-07 -9.5152878e-07 -0.0065429042 0 13528100 -0.0065429059 -0.0065429059 4.6077774e-08 2.6272989e-07 8.2284315e-07 -9.4733972e-07 -0.0065429059 0 13528200 -0.0065429076 -0.0065429076 4.6171223e-08 2.6182368e-07 8.1985696e-07 -9.4316696e-07 -0.0065429076 0 13528300 -0.0065429093 -0.0065429093 4.6255593e-08 2.6091361e-07 8.1686404e-07 -9.3901088e-07 -0.0065429093 0 13528400 -0.006542911 -0.006542911 4.6331244e-08 2.6000009e-07 8.1386545e-07 -9.3487181e-07 -0.006542911 0 13528500 -0.0065429127 -0.0065429127 4.639853e-08 2.5908348e-07 8.1086217e-07 -9.3075006e-07 -0.0065429127 0 13528600 -0.0065429144 -0.0065429144 4.6457799e-08 2.5816417e-07 8.0785519e-07 -9.2664596e-07 -0.0065429144 0 13528635 -0.006542915 -0.006542915 4.6476708e-08 2.5784183e-07 8.0680202e-07 -9.2521373e-07 -0.006542915 0 Loop time of 46.7165 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654269149364 -0.00654291493403 -0.00654291495075 Force two-norm initial, final = 9.49489e-06 4.08926e-06 Force max component initial, final = 7.60268e-06 8.54647e-07 Final line search alpha, max atom move = 1 8.54647e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.885 | 41.885 | 41.885 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88892 | 0.88892 | 0.88892 | 0.0 | 1.90 Output | 0.065514 | 0.065514 | 0.065514 | 0.0 | 0.14 Modify | 0.011981 | 0.011981 | 0.011981 | 0.0 | 0.03 Other | | 3.865 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13528635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13528635 -0.0065381486 -0.0065381486 0.0067178771 -0.002599667 -0.00017864765 0.022931946 -0.0065381486 0 13528700 -0.0065381832 -0.0065381832 3.2303748e-06 -7.2360979e-05 -3.8822733e-06 8.5934376e-05 -0.0065381832 0 13528800 -0.0065382015 -0.0065382015 2.1716205e-06 7.1508938e-06 1.4635289e-05 -1.5271321e-05 -0.0065382015 0 13528900 -0.0065382189 -0.0065382189 2.1494635e-06 7.0349608e-06 1.410849e-05 -1.469506e-05 -0.0065382189 0 13529000 -0.0065382354 -0.0065382354 2.12501e-06 6.8208842e-06 1.3664191e-05 -1.4110045e-05 -0.0065382354 0 13529100 -0.0065382511 -0.0065382511 2.0983639e-06 6.6142873e-06 1.3237197e-05 -1.3556393e-05 -0.0065382511 0 13529200 -0.006538266 -0.006538266 2.0698362e-06 6.4151128e-06 1.2826549e-05 -1.3032153e-05 -0.006538266 0 13529300 -0.0065382803 -0.0065382803 2.0397081e-06 6.2230754e-06 1.2431541e-05 -1.2535492e-05 -0.0065382803 0 13529400 -0.0065382938 -0.0065382938 2.0082333e-06 6.0379008e-06 1.2051503e-05 -1.2064704e-05 -0.0065382938 0 13529500 -0.0065383068 -0.0065383068 1.9756408e-06 5.8593254e-06 1.1685797e-05 -1.1618201e-05 -0.0065383068 0 13529600 -0.0065383191 -0.0065383191 1.9421366e-06 5.6870964e-06 1.1333815e-05 -1.1194502e-05 -0.0065383191 0 13529700 -0.006538331 -0.006538331 1.9079063e-06 5.5209708e-06 1.0994978e-05 -1.079223e-05 -0.006538331 0 13529800 -0.0065383423 -0.0065383423 1.8731163e-06 5.3607153e-06 1.0668733e-05 -1.04101e-05 -0.0065383423 0 13529900 -0.0065383531 -0.0065383531 1.8379162e-06 5.2061061e-06 1.0354556e-05 -1.0046913e-05 -0.0065383531 0 13530000 -0.0065383635 -0.0065383635 1.8024397e-06 5.0569282e-06 1.0051944e-05 -9.701553e-06 -0.0065383635 0 13530100 -0.0065383735 -0.0065383735 1.7668062e-06 4.9129749e-06 9.7604184e-06 -9.3729747e-06 -0.0065383735 0 13530200 -0.0065383831 -0.0065383831 1.7311224e-06 4.774048e-06 9.4795233e-06 -9.060204e-06 -0.0065383831 0 13530300 -0.0065383924 -0.0065383924 1.6954832e-06 4.6399571e-06 9.2088227e-06 -8.7623303e-06 -0.0065383924 0 13530400 -0.0065384013 -0.0065384013 1.6599724e-06 4.5105191e-06 8.9479005e-06 -8.4785023e-06 -0.0065384013 0 13530500 -0.0065384099 -0.0065384099 1.6246647e-06 4.3855584e-06 8.6963597e-06 -8.2079241e-06 -0.0065384099 0 13530600 -0.0065384181 -0.0065384181 1.5896254e-06 4.2649063e-06 8.4538207e-06 -7.9498507e-06 -0.0065384181 0 13530700 -0.0065384261 -0.0065384261 1.5549122e-06 4.1484006e-06 8.2199211e-06 -7.7035852e-06 -0.0065384261 0 13530800 -0.0065384339 -0.0065384339 1.5205752e-06 4.0358856e-06 7.9943144e-06 -7.4684744e-06 -0.0065384339 0 13530900 -0.0065384414 -0.0065384414 1.4866582e-06 3.9272119e-06 7.7766696e-06 -7.2439068e-06 -0.0065384414 0 13531000 -0.0065384486 -0.0065384486 1.4531988e-06 3.8222356e-06 7.56667e-06 -7.029309e-06 -0.0065384486 0 13531100 -0.0065384556 -0.0065384556 1.4202295e-06 3.7208187e-06 7.3640129e-06 -6.8241432e-06 -0.0065384556 0 13531200 -0.0065384624 -0.0065384624 1.3877775e-06 3.6228286e-06 7.1684087e-06 -6.6279049e-06 -0.0065384624 0 13531300 -0.006538469 -0.006538469 1.3558659e-06 3.5281379e-06 6.9795805e-06 -6.4401207e-06 -0.006538469 0 13531400 -0.0065384755 -0.0065384755 1.3245138e-06 3.4366242e-06 6.7972632e-06 -6.2603458e-06 -0.0065384755 0 13531500 -0.0065384817 -0.0065384817 1.2937367e-06 3.3481697e-06 6.621203e-06 -6.0881625e-06 -0.0065384817 0 13531600 -0.0065384878 -0.0065384878 1.2635468e-06 3.2626615e-06 6.4511571e-06 -5.9231781e-06 -0.0065384878 0 13531700 -0.0065384937 -0.0065384937 1.2339535e-06 3.1799909e-06 6.2868929e-06 -5.7650233e-06 -0.0065384937 0 13531800 -0.0065384995 -0.0065384995 1.2049636e-06 3.1000535e-06 6.1281878e-06 -5.6133507e-06 -0.0065384995 0 13531900 -0.0065385051 -0.0065385051 1.1765814e-06 3.022749e-06 5.9748286e-06 -5.4678334e-06 -0.0065385051 0 13532000 -0.0065385106 -0.0065385106 1.1488094e-06 2.9479809e-06 5.8266108e-06 -5.3281635e-06 -0.0065385106 0 13532100 -0.006538516 -0.006538516 1.1216481e-06 2.8756566e-06 5.6833387e-06 -5.1940509e-06 -0.006538516 0 13532200 -0.0065385213 -0.0065385213 1.0950964e-06 2.8056869e-06 5.5448247e-06 -5.0652223e-06 -0.0065385213 0 13532300 -0.0065385264 -0.0065385264 1.0691518e-06 2.7379862e-06 5.4108891e-06 -4.94142e-06 -0.0065385264 0 13532400 -0.0065385314 -0.0065385314 1.0438102e-06 2.6724721e-06 5.2813593e-06 -4.8224008e-06 -0.0065385314 0 13532500 -0.0065385363 -0.0065385363 1.0190669e-06 2.6090656e-06 5.1560702e-06 -4.7079352e-06 -0.0065385363 0 13532600 -0.0065385412 -0.0065385412 9.9491565e-07 2.5476903e-06 5.0348632e-06 -4.5978066e-06 -0.0065385412 0 13532700 -0.0065385459 -0.0065385459 9.7134977e-07 2.4882733e-06 4.9175863e-06 -4.4918104e-06 -0.0065385459 0 13532800 -0.0065385505 -0.0065385505 9.4836161e-07 2.4307441e-06 4.8040938e-06 -4.3897531e-06 -0.0065385505 0 13532900 -0.0065385551 -0.0065385551 9.259429e-07 2.3750351e-06 4.6942457e-06 -4.2914521e-06 -0.0065385551 0 13533000 -0.0065385595 -0.0065385595 9.0408486e-07 2.3210811e-06 4.5879078e-06 -4.1967344e-06 -0.0065385595 0 13533100 -0.0065385639 -0.0065385639 8.827782e-07 2.2688197e-06 4.4849513e-06 -4.1054363e-06 -0.0065385639 0 13533200 -0.0065385682 -0.0065385682 8.6201327e-07 2.2181905e-06 4.3852525e-06 -4.0174031e-06 -0.0065385682 0 13533300 -0.0065385725 -0.0065385725 8.4178008e-07 2.1691357e-06 4.2886927e-06 -3.9324881e-06 -0.0065385725 0 13533400 -0.0065385767 -0.0065385767 8.2206838e-07 2.1215995e-06 4.195158e-06 -3.8505524e-06 -0.0065385767 0 13533500 -0.0065385808 -0.0065385808 8.0286773e-07 2.0755285e-06 4.1045389e-06 -3.7714642e-06 -0.0065385808 0 13533600 -0.0065385848 -0.0065385848 7.8416753e-07 2.030871e-06 4.0167304e-06 -3.6950988e-06 -0.0065385848 0 13533700 -0.0065385888 -0.0065385888 7.6595707e-07 1.9875774e-06 3.9316315e-06 -3.6213377e-06 -0.0065385888 0 13533800 -0.0065385927 -0.0065385927 7.4822559e-07 1.9456e-06 3.8491453e-06 -3.5500686e-06 -0.0065385927 0 13533900 -0.0065385966 -0.0065385966 7.3096228e-07 1.9048929e-06 3.7691786e-06 -3.4811847e-06 -0.0065385966 0 13534000 -0.0065386004 -0.0065386004 7.1415632e-07 1.8654119e-06 3.6916418e-06 -3.4145847e-06 -0.0065386004 0 13534100 -0.0065386041 -0.0065386041 6.9779697e-07 1.8271144e-06 3.616449e-06 -3.3501725e-06 -0.0065386041 0 13534200 -0.0065386079 -0.0065386079 6.8187349e-07 1.7899594e-06 3.5435175e-06 -3.2878564e-06 -0.0065386079 0 13534300 -0.0065386115 -0.0065386115 6.6637524e-07 1.7539076e-06 3.4727677e-06 -3.2275496e-06 -0.0065386115 0 13534400 -0.0065386151 -0.0065386151 6.5129169e-07 1.718921e-06 3.4041234e-06 -3.1691693e-06 -0.0065386151 0 13534500 -0.0065386187 -0.0065386187 6.3661241e-07 1.6849631e-06 3.3375109e-06 -3.1126368e-06 -0.0065386187 0 13534600 -0.0065386222 -0.0065386222 6.223271e-07 1.6519988e-06 3.2728597e-06 -3.0578772e-06 -0.0065386222 0 13534700 -0.0065386257 -0.0065386257 6.0842562e-07 1.619994e-06 3.2101018e-06 -3.004819e-06 -0.0065386257 0 13534800 -0.0065386291 -0.0065386291 5.9489793e-07 1.5889163e-06 3.1491719e-06 -2.9533944e-06 -0.0065386291 0 13534900 -0.0065386325 -0.0065386325 5.8173423e-07 1.5587342e-06 3.0900071e-06 -2.9035386e-06 -0.0065386325 0 13535000 -0.0065386359 -0.0065386359 5.6892482e-07 1.5294175e-06 3.0325469e-06 -2.8551899e-06 -0.0065386359 0 13535100 -0.0065386392 -0.0065386392 5.5646022e-07 1.500937e-06 2.976733e-06 -2.8082894e-06 -0.0065386392 0 13535200 -0.0065386425 -0.0065386425 5.4433113e-07 1.4732647e-06 2.9225096e-06 -2.7627809e-06 -0.0065386425 0 13535300 -0.0065386458 -0.0065386458 5.3252842e-07 1.4463735e-06 2.8698226e-06 -2.7186109e-06 -0.0065386458 0 13535400 -0.006538649 -0.006538649 5.2104315e-07 1.4202374e-06 2.8186203e-06 -2.6757282e-06 -0.006538649 0 13535500 -0.0065386522 -0.0065386522 5.0986661e-07 1.3948313e-06 2.7688526e-06 -2.6340841e-06 -0.0065386522 0 13535600 -0.0065386553 -0.0065386553 4.9899021e-07 1.370131e-06 2.7204714e-06 -2.5936318e-06 -0.0065386553 0 13535700 -0.0065386585 -0.0065386585 4.8840564e-07 1.3461131e-06 2.6734305e-06 -2.5543267e-06 -0.0065386585 0 13535800 -0.0065386616 -0.0065386616 4.7810472e-07 1.3227553e-06 2.6276852e-06 -2.5161264e-06 -0.0065386616 0 13535900 -0.0065386646 -0.0065386646 4.6807949e-07 1.3000359e-06 2.5831927e-06 -2.4789901e-06 -0.0065386646 0 13536000 -0.0065386676 -0.0065386676 4.5832221e-07 1.2779339e-06 2.5399114e-06 -2.4428787e-06 -0.0065386676 0 13536100 -0.0065386707 -0.0065386707 4.4882529e-07 1.2564294e-06 2.4978017e-06 -2.4077552e-06 -0.0065386707 0 13536200 -0.0065386736 -0.0065386736 4.3958134e-07 1.2355028e-06 2.456825e-06 -2.3735837e-06 -0.0065386736 0 13536300 -0.0065386766 -0.0065386766 4.3058319e-07 1.2151355e-06 2.4169444e-06 -2.3403303e-06 -0.0065386766 0 13536400 -0.0065386795 -0.0065386795 4.2182383e-07 1.1953094e-06 2.3781242e-06 -2.3079621e-06 -0.0065386795 0 13536500 -0.0065386824 -0.0065386824 4.1329643e-07 1.1760072e-06 2.3403301e-06 -2.276448e-06 -0.0065386824 0 13536600 -0.0065386853 -0.0065386853 4.0499437e-07 1.157212e-06 2.3035289e-06 -2.2457578e-06 -0.0065386853 0 13536700 -0.0065386881 -0.0065386881 3.9691119e-07 1.1389078e-06 2.2676887e-06 -2.215863e-06 -0.0065386881 0 13536800 -0.006538691 -0.006538691 3.8904059e-07 1.1210788e-06 2.2327788e-06 -2.1867359e-06 -0.006538691 0 13536900 -0.0065386938 -0.0065386938 3.8137649e-07 1.1037101e-06 2.1987694e-06 -2.15835e-06 -0.0065386938 0 13537000 -0.0065386965 -0.0065386965 3.7391293e-07 1.0867871e-06 2.1656319e-06 -2.1306802e-06 -0.0065386965 0 13537100 -0.0065386993 -0.0065386993 3.6664415e-07 1.0702957e-06 2.1333388e-06 -2.1037021e-06 -0.0065386993 0 13537200 -0.006538702 -0.006538702 3.5956455e-07 1.0542226e-06 2.1018634e-06 -2.0773923e-06 -0.006538702 0 13537300 -0.0065387047 -0.0065387047 3.5266865e-07 1.0385545e-06 2.0711799e-06 -2.0517285e-06 -0.0065387047 0 13537400 -0.0065387074 -0.0065387074 3.4595118e-07 1.0232789e-06 2.0412638e-06 -2.0266891e-06 -0.0065387074 0 13537500 -0.0065387101 -0.0065387101 3.39407e-07 1.0083837e-06 2.0120909e-06 -2.0022536e-06 -0.0065387101 0 13537600 -0.0065387128 -0.0065387128 3.330311e-07 9.9385701e-07 1.9836383e-06 -1.9784021e-06 -0.0065387128 0 13537700 -0.0065387154 -0.0065387154 3.2681864e-07 9.7968765e-07 1.9558837e-06 -1.9551155e-06 -0.0065387154 0 13537800 -0.006538718 -0.006538718 3.2076492e-07 9.658646e-07 1.9288057e-06 -1.9323755e-06 -0.006538718 0 13537900 -0.0065387206 -0.0065387206 3.1486536e-07 9.5237731e-07 1.9023834e-06 -1.9101646e-06 -0.0065387206 0 13538000 -0.0065387232 -0.0065387232 3.0911554e-07 9.3921557e-07 1.8765969e-06 -1.8884658e-06 -0.0065387232 0 13538100 -0.0065387257 -0.0065387257 3.0351114e-07 9.2636951e-07 1.8514268e-06 -1.8672629e-06 -0.0065387257 0 13538200 -0.0065387283 -0.0065387283 2.9804799e-07 9.1382964e-07 1.8268545e-06 -1.8465401e-06 -0.0065387283 0 13538300 -0.0065387308 -0.0065387308 2.9272204e-07 9.0158673e-07 1.8028619e-06 -1.8262825e-06 -0.0065387308 0 13538400 -0.0065387333 -0.0065387333 2.8752936e-07 8.8963191e-07 1.7794316e-06 -1.8064754e-06 -0.0065387333 0 13538500 -0.0065387358 -0.0065387358 2.8246613e-07 8.779566e-07 1.7565468e-06 -1.787105e-06 -0.0065387358 0 13538600 -0.0065387382 -0.0065387382 2.7752865e-07 8.6655251e-07 1.7341913e-06 -1.7681579e-06 -0.0065387382 0 13538635 -0.0065387391 -0.0065387391 2.7582958e-07 8.6262365e-07 1.726489e-06 -1.761624e-06 -0.0065387391 0 Loop time of 46.8295 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653814859393 -0.00653873906868 -0.00653873909321 Force two-norm initial, final = 6.26907e-05 4.95329e-06 Force max component initial, final = 6.0677e-05 1.03993e-06 Final line search alpha, max atom move = 1 1.03993e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.001 | 42.001 | 42.001 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1917 | 1.1917 | 1.1917 | 0.0 | 2.54 Output | 0.041473 | 0.041473 | 0.041473 | 0.0 | 0.09 Modify | 0.052601 | 0.052601 | 0.052601 | 0.0 | 0.11 Other | | 3.543 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13538635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13538635 -0.0065342313 -0.0065342313 0.0064585558 -0.0018901749 3.6290641e-05 0.021229552 -0.0065342313 0 13538700 -0.0065342621 -0.0065342621 3.4176786e-06 -5.8931659e-05 -6.2797896e-06 7.5464485e-05 -0.0065342621 0 13538800 -0.00653428 -0.00653428 2.4030721e-06 8.7877576e-06 1.3861757e-05 -1.5440298e-05 -0.00653428 0 13538900 -0.0065342971 -0.0065342971 2.3677853e-06 8.6014714e-06 1.3384821e-05 -1.4882936e-05 -0.0065342971 0 13539000 -0.0065343133 -0.0065343133 2.3311254e-06 8.3408044e-06 1.2972762e-05 -1.432019e-05 -0.0065343133 0 13539100 -0.0065343289 -0.0065343289 2.2931634e-06 8.0896176e-06 1.2576637e-05 -1.3786765e-05 -0.0065343289 0 13539200 -0.0065343438 -0.0065343438 2.254143e-06 7.8477025e-06 1.2195595e-05 -1.3280868e-05 -0.0065343438 0 13539300 -0.006534358 -0.006534358 2.2142832e-06 7.6146809e-06 1.1828984e-05 -1.2800815e-05 -0.006534358 0 13539400 -0.0065343716 -0.0065343716 2.1737804e-06 7.3901912e-06 1.1476186e-05 -1.2345036e-05 -0.0065343716 0 13539500 -0.0065343846 -0.0065343846 2.1328103e-06 7.1738873e-06 1.1136612e-05 -1.1912068e-05 -0.0065343846 0 13539600 -0.0065343972 -0.0065343972 2.0915301e-06 6.9654387e-06 1.0809702e-05 -1.1500551e-05 -0.0065343972 0 13539700 -0.0065344092 -0.0065344092 2.0500798e-06 6.7645293e-06 1.0494922e-05 -1.1109212e-05 -0.0065344092 0 13539800 -0.0065344208 -0.0065344208 2.0085843e-06 6.5708565e-06 1.0191763e-05 -1.0736867e-05 -0.0065344208 0 13539900 -0.0065344319 -0.0065344319 1.9671541e-06 6.384131e-06 9.899739e-06 -1.0382408e-05 -0.0065344319 0 13540000 -0.0065344427 -0.0065344427 1.9258873e-06 6.2040762e-06 9.6183878e-06 -1.0044802e-05 -0.0065344427 0 13540100 -0.006534453 -0.006534453 1.8848704e-06 6.0304271e-06 9.3472677e-06 -9.7230835e-06 -0.006534453 0 13540200 -0.006534463 -0.006534463 1.8441794e-06 5.8629303e-06 9.0859577e-06 -9.4163498e-06 -0.006534463 0 13540300 -0.0065344727 -0.0065344727 1.8038808e-06 5.7013429e-06 8.8340558e-06 -9.1237564e-06 -0.0065344727 0 13540400 -0.006534482 -0.006534482 1.7640326e-06 5.5454328e-06 8.5911784e-06 -8.8445133e-06 -0.006534482 0 13540500 -0.0065344911 -0.0065344911 1.7246851e-06 5.3949774e-06 8.3569589e-06 -8.5778811e-06 -0.0065344911 0 13540600 -0.0065344998 -0.0065344998 1.6858814e-06 5.2497637e-06 8.1310474e-06 -8.3231669e-06 -0.0065344998 0 13540700 -0.0065345083 -0.0065345083 1.6476584e-06 5.1095875e-06 7.9131095e-06 -8.0797218e-06 -0.0065345083 0 13540800 -0.0065345166 -0.0065345166 1.6100474e-06 4.9742535e-06 7.7028259e-06 -7.8469371e-06 -0.0065345166 0 13540900 -0.0065345246 -0.0065345246 1.5730743e-06 4.8435741e-06 7.499891e-06 -7.6242422e-06 -0.0065345246 0 13541000 -0.0065345324 -0.0065345324 1.5367606e-06 4.7173701e-06 7.3040131e-06 -7.4111014e-06 -0.0065345324 0 13541100 -0.00653454 -0.00653454 1.5011234e-06 4.5954692e-06 7.1149129e-06 -7.2070119e-06 -0.00653454 0 13541200 -0.0065345473 -0.0065345473 1.4661763e-06 4.4777068e-06 6.9323234e-06 -7.0115013e-06 -0.0065345473 0 13541300 -0.0065345545 -0.0065345545 1.4319294e-06 4.3639246e-06 6.7559893e-06 -6.8241258e-06 -0.0065345545 0 13541400 -0.0065345615 -0.0065345615 1.3983897e-06 4.2539712e-06 6.5856661e-06 -6.6444682e-06 -0.0065345615 0 13541500 -0.0065345684 -0.0065345684 1.3655618e-06 4.1477013e-06 6.42112e-06 -6.4721359e-06 -0.0065345684 0 13541600 -0.006534575 -0.006534575 1.3334477e-06 4.0449755e-06 6.2621272e-06 -6.3067595e-06 -0.006534575 0 13541700 -0.0065345816 -0.0065345816 1.3020474e-06 3.9456602e-06 6.1084734e-06 -6.1479914e-06 -0.0065345816 0 13541800 -0.0065345879 -0.0065345879 1.2713588e-06 3.8496271e-06 5.9599532e-06 -5.9955039e-06 -0.0065345879 0 13541900 -0.0065345942 -0.0065345942 1.2413784e-06 3.7567534e-06 5.8163703e-06 -5.8489883e-06 -0.0065345942 0 13542000 -0.0065346003 -0.0065346003 1.2121011e-06 3.666921e-06 5.6775362e-06 -5.7081537e-06 -0.0065346003 0 13542100 -0.0065346063 -0.0065346063 1.1835206e-06 3.5800166e-06 5.5432707e-06 -5.5727256e-06 -0.0065346063 0 13542200 -0.0065346121 -0.0065346121 1.1556292e-06 3.4959317e-06 5.413401e-06 -5.4424449e-06 -0.0065346121 0 13542300 -0.0065346179 -0.0065346179 1.1284187e-06 3.414562e-06 5.2877612e-06 -5.3170672e-06 -0.0065346179 0 13542400 -0.0065346235 -0.0065346235 1.1018796e-06 3.3358073e-06 5.1661928e-06 -5.1963614e-06 -0.0065346235 0 13542500 -0.0065346291 -0.0065346291 1.0760019e-06 3.2595715e-06 5.0485434e-06 -5.0801093e-06 -0.0065346291 0 13542600 -0.0065346345 -0.0065346345 1.0507749e-06 3.1857624e-06 4.9346671e-06 -4.9681047e-06 -0.0065346345 0 13542700 -0.0065346398 -0.0065346398 1.0261876e-06 3.1142915e-06 4.8244238e-06 -4.8601524e-06 -0.0065346398 0 13542800 -0.0065346451 -0.0065346451 1.0022284e-06 3.0450735e-06 4.7176794e-06 -4.7560678e-06 -0.0065346451 0 13542900 -0.0065346502 -0.0065346502 9.7888521e-07 2.9780268e-06 4.614305e-06 -4.6556762e-06 -0.0065346502 0 13543000 -0.0065346553 -0.0065346553 9.5614593e-07 2.9130729e-06 4.514177e-06 -4.5588121e-06 -0.0065346553 0 13543100 -0.0065346603 -0.0065346603 9.3399815e-07 2.8501364e-06 4.4171768e-06 -4.4653188e-06 -0.0065346603 0 13543200 -0.0065346652 -0.0065346652 9.1242927e-07 2.7891449e-06 4.3231906e-06 -4.3750476e-06 -0.0065346652 0 13543300 -0.0065346701 -0.0065346701 8.9142662e-07 2.7300287e-06 4.232109e-06 -4.2878578e-06 -0.0065346701 0 13543400 -0.0065346748 -0.0065346748 8.709775e-07 2.672721e-06 4.1438273e-06 -4.2036157e-06 -0.0065346748 0 13543500 -0.0065346795 -0.0065346795 8.5106916e-07 2.6171574e-06 4.0582446e-06 -4.1221945e-06 -0.0065346795 0 13543600 -0.0065346842 -0.0065346842 8.3168888e-07 2.5632762e-06 3.9752643e-06 -4.0434739e-06 -0.0065346842 0 13543700 -0.0065346888 -0.0065346888 8.1282399e-07 2.511018e-06 3.8947934e-06 -3.9673394e-06 -0.0065346888 0 13543800 -0.0065346933 -0.0065346933 7.9446192e-07 2.4603256e-06 3.8167427e-06 -3.8936826e-06 -0.0065346933 0 13543900 -0.0065346977 -0.0065346977 7.7659019e-07 2.4111443e-06 3.7410264e-06 -3.8224001e-06 -0.0065346977 0 13544000 -0.0065347021 -0.0065347021 7.5919646e-07 2.3634211e-06 3.6675622e-06 -3.7533939e-06 -0.0065347021 0 13544100 -0.0065347065 -0.0065347065 7.4226853e-07 2.3171052e-06 3.5962709e-06 -3.6865706e-06 -0.0065347065 0 13544200 -0.0065347107 -0.0065347107 7.2579437e-07 2.272148e-06 3.5270764e-06 -3.6218412e-06 -0.0065347107 0 13544300 -0.006534715 -0.006534715 7.0976212e-07 2.2285023e-06 3.4599055e-06 -3.5591214e-06 -0.006534715 0 13544400 -0.0065347192 -0.0065347192 6.9416013e-07 2.1861229e-06 3.3946879e-06 -3.4983304e-06 -0.0065347192 0 13544500 -0.0065347233 -0.0065347233 6.7897692e-07 2.1449665e-06 3.331356e-06 -3.4393918e-06 -0.0065347233 0 13544600 -0.0065347274 -0.0065347274 6.6420125e-07 2.1049912e-06 3.2698448e-06 -3.3822322e-06 -0.0065347274 0 13544700 -0.0065347314 -0.0065347314 6.4982208e-07 2.0661566e-06 3.2100917e-06 -3.3267821e-06 -0.0065347314 0 13544800 -0.0065347354 -0.0065347354 6.3582859e-07 2.0284241e-06 3.1520366e-06 -3.272975e-06 -0.0065347354 0 13544900 -0.0065347394 -0.0065347394 6.2221019e-07 1.9917564e-06 3.0956217e-06 -3.2207475e-06 -0.0065347394 0 13545000 -0.0065347433 -0.0065347433 6.0895652e-07 1.9561175e-06 3.0407911e-06 -3.1700391e-06 -0.0065347433 0 13545100 -0.0065347472 -0.0065347472 5.9605744e-07 1.9214729e-06 2.9874915e-06 -3.120792e-06 -0.0065347472 0 13545200 -0.006534751 -0.006534751 5.8350307e-07 1.8877893e-06 2.9356711e-06 -3.0729512e-06 -0.006534751 0 13545300 -0.0065347548 -0.0065347548 5.7128372e-07 1.8550346e-06 2.8852805e-06 -3.0264639e-06 -0.0065347548 0 13545400 -0.0065347585 -0.0065347585 5.5938998e-07 1.8231781e-06 2.8362717e-06 -2.9812799e-06 -0.0065347585 0 13545500 -0.0065347622 -0.0065347622 5.4781263e-07 1.7921899e-06 2.7885989e-06 -2.9373509e-06 -0.0065347622 0 13545600 -0.0065347659 -0.0065347659 5.365427e-07 1.7620414e-06 2.7422177e-06 -2.8946311e-06 -0.0065347659 0 13545700 -0.0065347696 -0.0065347696 5.2557144e-07 1.7327051e-06 2.6970855e-06 -2.8530763e-06 -0.0065347696 0 13545800 -0.0065347732 -0.0065347732 5.1489036e-07 1.7041543e-06 2.6531613e-06 -2.8126445e-06 -0.0065347732 0 13545900 -0.0065347768 -0.0065347768 5.0449115e-07 1.6763635e-06 2.6104054e-06 -2.7732955e-06 -0.0065347768 0 13546000 -0.0065347803 -0.0065347803 4.9436573e-07 1.649308e-06 2.5687797e-06 -2.7349906e-06 -0.0065347803 0 13546100 -0.0065347838 -0.0065347838 4.8450625e-07 1.622964e-06 2.5282476e-06 -2.6976929e-06 -0.0065347838 0 13546200 -0.0065347873 -0.0065347873 4.7490506e-07 1.5973085e-06 2.4887737e-06 -2.661367e-06 -0.0065347873 0 13546300 -0.0065347908 -0.0065347908 4.6555474e-07 1.5723195e-06 2.4503238e-06 -2.6259791e-06 -0.0065347908 0 13546400 -0.0065347942 -0.0065347942 4.5644806e-07 1.5479757e-06 2.4128652e-06 -2.5914967e-06 -0.0065347942 0 13546500 -0.0065347976 -0.0065347976 4.47578e-07 1.5242564e-06 2.3763661e-06 -2.5578885e-06 -0.0065347976 0 13546600 -0.006534801 -0.006534801 4.3893772e-07 1.501142e-06 2.340796e-06 -2.5251248e-06 -0.006534801 0 13546700 -0.0065348043 -0.0065348043 4.3052061e-07 1.4786133e-06 2.3061254e-06 -2.4931769e-06 -0.0065348043 0 13546800 -0.0065348076 -0.0065348076 4.223202e-07 1.4566518e-06 2.2723261e-06 -2.4620173e-06 -0.0065348076 0 13546900 -0.0065348109 -0.0065348109 4.1433026e-07 1.4352398e-06 2.2393706e-06 -2.4316196e-06 -0.0065348109 0 13547000 -0.0065348142 -0.0065348142 4.065447e-07 1.4143602e-06 2.2072324e-06 -2.4019585e-06 -0.0065348142 0 13547100 -0.0065348174 -0.0065348174 3.9895763e-07 1.3939964e-06 2.1758862e-06 -2.3730097e-06 -0.0065348174 0 13547200 -0.0065348206 -0.0065348206 3.9156333e-07 1.3741324e-06 2.1453074e-06 -2.3447498e-06 -0.0065348206 0 13547300 -0.0065348238 -0.0065348238 3.8435622e-07 1.3547528e-06 2.1154723e-06 -2.3171564e-06 -0.0065348238 0 13547400 -0.006534827 -0.006534827 3.7733094e-07 1.3358428e-06 2.0863579e-06 -2.2902079e-06 -0.006534827 0 13547500 -0.0065348301 -0.0065348301 3.7048222e-07 1.317388e-06 2.0579423e-06 -2.2638836e-06 -0.0065348301 0 13547600 -0.0065348332 -0.0065348332 3.63805e-07 1.2993745e-06 2.030204e-06 -2.2381636e-06 -0.0065348332 0 13547700 -0.0065348363 -0.0065348363 3.5729436e-07 1.2817891e-06 2.0031227e-06 -2.2130286e-06 -0.0065348363 0 13547800 -0.0065348394 -0.0065348394 3.5094551e-07 1.2646186e-06 1.9766783e-06 -2.1884604e-06 -0.0065348394 0 13547900 -0.0065348424 -0.0065348424 3.4475383e-07 1.2478508e-06 1.9508517e-06 -2.164441e-06 -0.0065348424 0 13548000 -0.0065348455 -0.0065348455 3.3871479e-07 1.2314735e-06 1.9256244e-06 -2.1409536e-06 -0.0065348455 0 13548100 -0.0065348485 -0.0065348485 3.3282406e-07 1.2154751e-06 1.9009786e-06 -2.1179816e-06 -0.0065348485 0 13548200 -0.0065348515 -0.0065348515 3.270774e-07 1.1998444e-06 1.876897e-06 -2.0955092e-06 -0.0065348515 0 13548300 -0.0065348544 -0.0065348544 3.214707e-07 1.1845705e-06 1.8533628e-06 -2.0735212e-06 -0.0065348544 0 13548400 -0.0065348574 -0.0065348574 3.1599999e-07 1.1696429e-06 1.8303601e-06 -2.052003e-06 -0.0065348574 0 13548500 -0.0065348603 -0.0065348603 3.1066141e-07 1.1550514e-06 1.8078731e-06 -2.0309403e-06 -0.0065348603 0 13548600 -0.0065348632 -0.0065348632 3.0545122e-07 1.1407864e-06 1.785887e-06 -2.0103197e-06 -0.0065348632 0 13548635 -0.0065348642 -0.0065348642 3.0365731e-07 1.135869e-06 1.7783074e-06 -2.0032045e-06 -0.0065348642 0 Loop time of 46.5441 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653423131874 -0.0065348641759 -0.00653486420478 Force two-norm initial, final = 5.81244e-05 5.37443e-06 Force max component initial, final = 5.61993e-05 1.13136e-06 Final line search alpha, max atom move = 1 1.13136e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.064 | 42.064 | 42.064 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91179 | 0.91179 | 0.91179 | 0.0 | 1.96 Output | 0.0043418 | 0.0043418 | 0.0043418 | 0.0 | 0.01 Modify | 0.049641 | 0.049641 | 0.049641 | 0.0 | 0.11 Other | | 3.515 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13548635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13548635 -0.0065315614 -0.0065315614 0.0047885947 -0.0024505435 4.3198002e-05 0.01677313 -0.0065315614 0 13548700 -0.0065315829 -0.0065315829 3.2097185e-06 -5.5093512e-05 4.5115209e-06 6.0211146e-05 -0.0065315829 0 13548800 -0.0065315969 -0.0065315969 2.4097838e-06 8.7356641e-06 1.1486307e-05 -1.299262e-05 -0.0065315969 0 13548900 -0.0065316103 -0.0065316103 2.3629439e-06 8.564981e-06 1.1079189e-05 -1.2555339e-05 -0.0065316103 0 13549000 -0.0065316232 -0.0065316232 2.3159802e-06 8.3116871e-06 1.0748627e-05 -1.2112374e-05 -0.0065316232 0 13549100 -0.0065316355 -0.0065316355 2.2688842e-06 8.0675132e-06 1.0430627e-05 -1.1691488e-05 -0.0065316355 0 13549200 -0.0065316474 -0.0065316474 2.2217927e-06 7.8322934e-06 1.0124465e-05 -1.129138e-05 -0.0065316474 0 13549300 -0.0065316588 -0.0065316588 2.174827e-06 7.6056625e-06 9.8296433e-06 -1.0910825e-05 -0.0065316588 0 13549400 -0.0065316697 -0.0065316697 2.1280943e-06 7.3872709e-06 9.5456895e-06 -1.0548678e-05 -0.0065316697 0 13549500 -0.0065316803 -0.0065316803 2.081689e-06 7.1767847e-06 9.2721524e-06 -1.020387e-05 -0.0065316803 0 13549583 -0.0065316887 -0.0065316887 2.0439393e-06 7.0098605e-06 9.0553223e-06 -9.933365e-06 -0.0065316887 0 Loop time of 4.45469 on 1 procs for 948 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653156139347 -0.0065316886821 -0.0065316886821 Force two-norm initial, final = 4.65489e-05 1.0037e-05 Force max component initial, final = 4.44228e-05 3.00108e-06 Final line search alpha, max atom move = 0.5 1.50054e-06 Iterations, force evaluations = 948 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0544 | 4.0544 | 4.0544 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 2.29 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.03 Other | | 0.2969 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13549583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13549583 -0.0065284062 -0.0065284062 0.004768039 -0.0016217975 0.00012533264 0.015800582 -0.0065284062 0 13549600 -0.0065284212 -0.0065284212 0.00042381473 -0.0013382917 -0.00068133326 0.0032910692 -0.0065284212 0 13549700 -0.0065284516 -0.0065284516 3.0639292e-06 1.4136687e-05 1.8241067e-05 -2.3185966e-05 -0.0065284516 0 13549800 -0.0065284799 -0.0065284799 3.0305228e-06 1.509438e-05 1.7272899e-05 -2.3275711e-05 -0.0065284799 0 13549900 -0.0065285068 -0.0065285068 2.9986682e-06 1.4610178e-05 1.6710796e-05 -2.2324969e-05 -0.0065285068 0 13550000 -0.0065285323 -0.0065285323 2.9632385e-06 1.4142743e-05 1.6173615e-05 -2.1426643e-05 -0.0065285323 0 13550100 -0.0065285567 -0.0065285567 2.9247394e-06 1.3693898e-05 1.5658023e-05 -2.0577702e-05 -0.0065285567 0 13550200 -0.0065285799 -0.0065285799 2.8836281e-06 1.3262806e-05 1.5163019e-05 -1.9774941e-05 -0.0065285799 0 13550300 -0.0065286021 -0.0065286021 2.8403156e-06 1.2848668e-05 1.4687664e-05 -1.9015385e-05 -0.0065286021 0 13550400 -0.0065286232 -0.0065286232 2.7951713e-06 1.2450727e-05 1.4231065e-05 -1.8296278e-05 -0.0065286232 0 13550500 -0.0065286435 -0.0065286435 2.7485263e-06 1.2068263e-05 1.3792375e-05 -1.7615059e-05 -0.0065286435 0 13550600 -0.0065286629 -0.0065286629 2.7006774e-06 1.1700591e-05 1.3370792e-05 -1.6969351e-05 -0.0065286629 0 13550700 -0.0065286814 -0.0065286814 2.6518901e-06 1.134706e-05 1.2965554e-05 -1.6356944e-05 -0.0065286814 0 13550800 -0.0065286993 -0.0065286993 2.6024018e-06 1.1007054e-05 1.2575937e-05 -1.5775785e-05 -0.0065286993 0 13550900 -0.0065287164 -0.0065287164 2.5524239e-06 1.0679983e-05 1.2201252e-05 -1.5223963e-05 -0.0065287164 0 13551000 -0.0065287328 -0.0065287328 2.5021449e-06 1.0365289e-05 1.1840846e-05 -1.46997e-05 -0.0065287328 0 13551100 -0.0065287486 -0.0065287486 2.451732e-06 1.0062439e-05 1.1494097e-05 -1.420134e-05 -0.0065287486 0 13551200 -0.0065287639 -0.0065287639 2.4013334e-06 9.7709262e-06 1.1160414e-05 -1.372734e-05 -0.0065287639 0 13551300 -0.0065287786 -0.0065287786 2.3510802e-06 9.4902678e-06 1.0839234e-05 -1.3276261e-05 -0.0065287786 0 13551400 -0.0065287928 -0.0065287928 2.3010877e-06 9.220004e-06 1.0530022e-05 -1.2846763e-05 -0.0065287928 0 13551500 -0.0065288065 -0.0065288065 2.2514571e-06 8.9596966e-06 1.0232267e-05 -1.2437593e-05 -0.0065288065 0 13551600 -0.0065288197 -0.0065288197 2.2022771e-06 8.708928e-06 9.9454851e-06 -1.2047582e-05 -0.0065288197 0 13551700 -0.0065288325 -0.0065288325 2.1536246e-06 8.4672997e-06 9.6692123e-06 -1.1675638e-05 -0.0065288325 0 13551800 -0.0065288449 -0.0065288449 2.1055664e-06 8.2344321e-06 9.403008e-06 -1.1320741e-05 -0.0065288449 0 13551900 -0.006528857 -0.006528857 2.0581596e-06 8.0099627e-06 9.1464519e-06 -1.0981936e-05 -0.006528857 0 13552000 -0.0065288687 -0.0065288687 2.0114531e-06 7.7935458e-06 8.8991433e-06 -1.065833e-05 -0.0065288687 0 13552100 -0.00652888 -0.00652888 1.9654882e-06 7.5848514e-06 8.6606999e-06 -1.0349087e-05 -0.00652888 0 13552200 -0.006528891 -0.006528891 1.9202994e-06 7.3835644e-06 8.4307569e-06 -1.0053423e-05 -0.006528891 0 13552300 -0.0065289017 -0.0065289017 1.8759148e-06 7.1893841e-06 8.2089665e-06 -9.7706061e-06 -0.0065289017 0 13552400 -0.0065289122 -0.0065289122 1.8323575e-06 7.002023e-06 7.9949963e-06 -9.499947e-06 -0.0065289122 0 13552500 -0.0065289223 -0.0065289223 1.7896451e-06 6.8212067e-06 7.7885293e-06 -9.2408007e-06 -0.0065289223 0 13552600 -0.0065289322 -0.0065289322 1.7477913e-06 6.6466729e-06 7.5892625e-06 -8.9925614e-06 -0.0065289322 0 13552700 -0.0065289419 -0.0065289419 1.7068057e-06 6.4781709e-06 7.3969066e-06 -8.7546605e-06 -0.0065289419 0 13552800 -0.0065289513 -0.0065289513 1.6666942e-06 6.3154611e-06 7.2111852e-06 -8.5265637e-06 -0.0065289513 0 13552900 -0.0065289605 -0.0065289605 1.6274598e-06 6.1583142e-06 7.0318341e-06 -8.3077688e-06 -0.0065289605 0 13553000 -0.0065289695 -0.0065289695 1.5891029e-06 6.0065113e-06 6.8586008e-06 -8.0978034e-06 -0.0065289695 0 13553100 -0.0065289783 -0.0065289783 1.5516211e-06 5.8598427e-06 6.6912438e-06 -7.8962233e-06 -0.0065289783 0 13553200 -0.0065289869 -0.0065289869 1.51501e-06 5.7181079e-06 6.5295324e-06 -7.7026102e-06 -0.0065289869 0 13553300 -0.0065289953 -0.0065289953 1.4792635e-06 5.581115e-06 6.3732458e-06 -7.5165702e-06 -0.0065289953 0 13553400 -0.0065290036 -0.0065290036 1.4443736e-06 5.4486803e-06 6.2221726e-06 -7.3377322e-06 -0.0065290036 0 13553500 -0.0065290117 -0.0065290117 1.4103309e-06 5.3206281e-06 6.0761108e-06 -7.1657463e-06 -0.0065290117 0 13553600 -0.0065290196 -0.0065290196 1.3771249e-06 5.1967902e-06 5.934867e-06 -7.0002825e-06 -0.0065290196 0 13553700 -0.0065290274 -0.0065290274 1.3447439e-06 5.0770052e-06 5.798256e-06 -6.8410294e-06 -0.0065290274 0 13553800 -0.006529035 -0.006529035 1.3131753e-06 4.9611188e-06 5.6661004e-06 -6.6876933e-06 -0.006529035 0 13553900 -0.0065290425 -0.0065290425 1.2824059e-06 4.8489833e-06 5.5382307e-06 -6.5399964e-06 -0.0065290425 0 13554000 -0.0065290499 -0.0065290499 1.2524215e-06 4.7404569e-06 5.4144842e-06 -6.3976765e-06 -0.0065290499 0 13554100 -0.0065290572 -0.0065290572 1.2232078e-06 4.6354039e-06 5.2947051e-06 -6.2604856e-06 -0.0065290572 0 13554200 -0.0065290643 -0.0065290643 1.1947497e-06 4.5336942e-06 5.1787442e-06 -6.1281893e-06 -0.0065290643 0 13554300 -0.0065290713 -0.0065290713 1.167032e-06 4.435203e-06 5.0664586e-06 -6.0005657e-06 -0.0065290713 0 13554400 -0.0065290782 -0.0065290782 1.1400392e-06 4.3398109e-06 4.9577113e-06 -5.8774047e-06 -0.0065290782 0 13554500 -0.006529085 -0.006529085 1.1137555e-06 4.2474031e-06 4.8523708e-06 -5.7585075e-06 -0.006529085 0 13554600 -0.0065290917 -0.0065290917 1.0881651e-06 4.1578698e-06 4.7503112e-06 -5.6436857e-06 -0.0065290917 0 13554700 -0.0065290982 -0.0065290982 1.0632522e-06 4.0711054e-06 4.6514117e-06 -5.5327606e-06 -0.0065290982 0 13554800 -0.0065291047 -0.0065291047 1.0390008e-06 3.9870088e-06 4.5555565e-06 -5.4255629e-06 -0.0065291047 0 13554900 -0.0065291111 -0.0065291111 1.0153952e-06 3.9054829e-06 4.4626345e-06 -5.321932e-06 -0.0065291111 0 13555000 -0.0065291174 -0.0065291174 9.9241947e-07 3.8264346e-06 4.3725391e-06 -5.2217154e-06 -0.0065291174 0 13555100 -0.0065291237 -0.0065291237 9.7005808e-07 3.7497745e-06 4.285168e-06 -5.1247683e-06 -0.0065291237 0 13555200 -0.0065291298 -0.0065291298 9.482955e-07 3.6754168e-06 4.200423e-06 -5.0309532e-06 -0.0065291298 0 13555300 -0.0065291358 -0.0065291358 9.271164e-07 3.603279e-06 4.1182098e-06 -4.9401396e-06 -0.0065291358 0 13555400 -0.0065291418 -0.0065291418 9.0650564e-07 3.533282e-06 4.0384382e-06 -4.8522033e-06 -0.0065291418 0 13555500 -0.0065291477 -0.0065291477 8.8644833e-07 3.46535e-06 3.9610211e-06 -4.7670261e-06 -0.0065291477 0 13555600 -0.0065291536 -0.0065291536 8.6692976e-07 3.3994098e-06 3.8858752e-06 -4.6844957e-06 -0.0065291536 0 13555700 -0.0065291593 -0.0065291593 8.479355e-07 3.3353915e-06 3.8129203e-06 -4.6045054e-06 -0.0065291593 0 13555800 -0.006529165 -0.006529165 8.2945142e-07 3.2732277e-06 3.7420797e-06 -4.5269531e-06 -0.006529165 0 13555900 -0.0065291706 -0.0065291706 8.1146357e-07 3.2128536e-06 3.6732792e-06 -4.4517421e-06 -0.0065291706 0 13556000 -0.0065291762 -0.0065291762 7.9395834e-07 3.1542071e-06 3.6064479e-06 -4.3787799e-06 -0.0065291762 0 13556100 -0.0065291817 -0.0065291817 7.7692241e-07 3.0972284e-06 3.5415175e-06 -4.3079787e-06 -0.0065291817 0 13556200 -0.0065291871 -0.0065291871 7.603427e-07 3.04186e-06 3.4784224e-06 -4.2392543e-06 -0.0065291871 0 13556300 -0.0065291925 -0.0065291925 7.4420645e-07 2.9880467e-06 3.4170995e-06 -4.1725269e-06 -0.0065291925 0 13556400 -0.0065291978 -0.0065291978 7.2850122e-07 2.9357354e-06 3.3574883e-06 -4.10772e-06 -0.0065291978 0 13556500 -0.0065292031 -0.0065292031 7.1321483e-07 2.884875e-06 3.2995303e-06 -4.0447608e-06 -0.0065292031 0 13556600 -0.0065292083 -0.0065292083 6.983354e-07 2.8354163e-06 3.2431695e-06 -3.9835796e-06 -0.0065292083 0 13556700 -0.0065292135 -0.0065292135 6.8385134e-07 2.7873121e-06 3.1883519e-06 -3.92411e-06 -0.0065292135 0 13556800 -0.0065292186 -0.0065292186 6.6975137e-07 2.7405169e-06 3.1350258e-06 -3.8662885e-06 -0.0065292186 0 13556900 -0.0065292236 -0.0065292236 6.5602449e-07 2.6949869e-06 3.0831411e-06 -3.8100545e-06 -0.0065292236 0 13557000 -0.0065292286 -0.0065292286 6.4266e-07 2.6506801e-06 3.0326498e-06 -3.7553498e-06 -0.0065292286 0 13557100 -0.0065292336 -0.0065292336 6.2964745e-07 2.6075558e-06 2.9835056e-06 -3.7021191e-06 -0.0065292336 0 13557200 -0.0065292385 -0.0065292385 6.1697671e-07 2.5655752e-06 2.9356642e-06 -3.6503092e-06 -0.0065292385 0 13557300 -0.0065292434 -0.0065292434 6.0463791e-07 2.5247005e-06 2.8890826e-06 -3.5998693e-06 -0.0065292434 0 13557400 -0.0065292482 -0.0065292482 5.9262145e-07 2.4848957e-06 2.8437196e-06 -3.5507509e-06 -0.0065292482 0 13557500 -0.006529253 -0.006529253 5.80918e-07 2.4461259e-06 2.7995355e-06 -3.5029074e-06 -0.006529253 0 13557600 -0.0065292577 -0.0065292577 5.6951847e-07 2.4083576e-06 2.756492e-06 -3.4562942e-06 -0.0065292577 0 13557700 -0.0065292624 -0.0065292624 5.5841408e-07 2.3715584e-06 2.7145524e-06 -3.4108685e-06 -0.0065292624 0 13557800 -0.006529267 -0.006529267 5.4759625e-07 2.3356972e-06 2.673681e-06 -3.3665895e-06 -0.006529267 0 13557900 -0.0065292717 -0.0065292717 5.3705668e-07 2.3007441e-06 2.6338438e-06 -3.3234179e-06 -0.0065292717 0 13558000 -0.0065292762 -0.0065292762 5.2678727e-07 2.2666701e-06 2.5950078e-06 -3.281316e-06 -0.0065292762 0 13558100 -0.0065292808 -0.0065292808 5.1678022e-07 2.2334473e-06 2.5571412e-06 -3.2402479e-06 -0.0065292808 0 13558200 -0.0065292853 -0.0065292853 5.0702789e-07 2.201049e-06 2.5202134e-06 -3.2001787e-06 -0.0065292853 0 13558300 -0.0065292897 -0.0065292897 4.975229e-07 2.1694491e-06 2.484195e-06 -3.1610754e-06 -0.0065292897 0 13558400 -0.0065292941 -0.0065292941 4.8825811e-07 2.1386229e-06 2.4490575e-06 -3.122906e-06 -0.0065292941 0 13558500 -0.0065292985 -0.0065292985 4.7922654e-07 2.1085461e-06 2.4147735e-06 -3.0856399e-06 -0.0065292985 0 13558600 -0.0065293029 -0.0065293029 4.7042146e-07 2.0791956e-06 2.3813165e-06 -3.0492477e-06 -0.0065293029 0 13558700 -0.0065293072 -0.0065293072 4.6183634e-07 2.050549e-06 2.348661e-06 -3.013701e-06 -0.0065293072 0 13558800 -0.0065293115 -0.0065293115 4.5346479e-07 2.0225847e-06 2.3167825e-06 -2.9789728e-06 -0.0065293115 0 13558900 -0.0065293157 -0.0065293157 4.453007e-07 1.9952818e-06 2.2856572e-06 -2.9450369e-06 -0.0065293157 0 13559000 -0.00652932 -0.00652932 4.3733808e-07 1.9686204e-06 2.2552621e-06 -2.9118683e-06 -0.00652932 0 13559100 -0.0065293241 -0.0065293241 4.2957115e-07 1.9425809e-06 2.2255753e-06 -2.8794427e-06 -0.0065293241 0 13559200 -0.0065293283 -0.0065293283 4.2199429e-07 1.9171446e-06 2.1965754e-06 -2.8477371e-06 -0.0065293283 0 13559300 -0.0065293324 -0.0065293324 4.1460207e-07 1.8922935e-06 2.1682417e-06 -2.816729e-06 -0.0065293324 0 13559400 -0.0065293365 -0.0065293365 4.0738921e-07 1.8680101e-06 2.1405545e-06 -2.786397e-06 -0.0065293365 0 13559500 -0.0065293406 -0.0065293406 4.003506e-07 1.8442776e-06 2.1134946e-06 -2.7567204e-06 -0.0065293406 0 13559583 -0.006529344 -0.006529344 3.9463732e-07 1.8249863e-06 2.0914978e-06 -2.7325722e-06 -0.006529344 0 Loop time of 46.3273 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065284061538 -0.00652934391207 -0.00652934395237 Force two-norm initial, final = 4.56723e-05 6.34791e-06 Force max component initial, final = 4.18598e-05 1.36921e-06 Final line search alpha, max atom move = 1 1.36921e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.853 | 41.853 | 41.853 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7477 | 0.7477 | 0.7477 | 0.0 | 1.61 Output | 0.0034239 | 0.0034239 | 0.0034239 | 0.0 | 0.01 Modify | 0.031512 | 0.031512 | 0.031512 | 0.0 | 0.07 Other | | 3.692 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13559583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13559583 -0.0065272027 -0.0065272027 0.0031793768 -0.0014316972 9.364415e-05 0.010876184 -0.0065272027 0 13559600 -0.0065272091 -0.0065272091 0.00028331184 -0.0010061855 -0.00044049005 0.0022966111 -0.0065272091 0 13559700 -0.0065272191 -0.0065272191 2.0385156e-06 6.4282732e-06 8.3313282e-06 -8.6440546e-06 -0.0065272191 0 13559800 -0.0065272286 -0.0065272286 1.9859521e-06 7.3890256e-06 7.7142159e-06 -9.1453852e-06 -0.0065272286 0 13559900 -0.0065272377 -0.0065272377 1.938016e-06 7.1905553e-06 7.5027909e-06 -8.8792981e-06 -0.0065272377 0 13560000 -0.0065272466 -0.0065272466 1.8909973e-06 6.9969456e-06 7.30081e-06 -8.6247636e-06 -0.0065272466 0 13560100 -0.0065272553 -0.0065272553 1.8449139e-06 6.8101878e-06 7.1059978e-06 -8.3814439e-06 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0 13561100 -0.0065273312 -0.0065273312 1.4369287e-06 5.265024e-06 5.4945151e-06 -6.448753e-06 -0.0065273312 0 13561200 -0.006527338 -0.006527338 1.4013488e-06 5.1379951e-06 5.3620573e-06 -6.2960062e-06 -0.006527338 0 13561300 -0.0065273446 -0.0065273446 1.366679e-06 5.0152145e-06 5.2340323e-06 -6.1492098e-06 -0.0065273446 0 13561400 -0.0065273511 -0.0065273511 1.3329054e-06 4.8965199e-06 5.1102706e-06 -6.0080744e-06 -0.0065273511 0 13561500 -0.0065273575 -0.0065273575 1.3000129e-06 4.7817559e-06 4.9906096e-06 -5.8723269e-06 -0.0065273575 0 13561600 -0.0065273637 -0.0065273637 1.2679858e-06 4.6707733e-06 4.8748936e-06 -5.7417096e-06 -0.0065273637 0 13561700 -0.0065273699 -0.0065273699 1.2368079e-06 4.5634294e-06 4.7629734e-06 -5.6159791e-06 -0.0065273699 0 13561800 -0.006527376 -0.006527376 1.2064625e-06 4.4595872e-06 4.6547059e-06 -5.4949057e-06 -0.006527376 0 13561900 -0.006527382 -0.006527382 1.1769324e-06 4.3591153e-06 4.5499539e-06 -5.3782721e-06 -0.006527382 0 13562000 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-0.0065276937 -0.0065276937 2.6065809e-07 1.3764854e-06 1.4401177e-06 -2.0346289e-06 -0.0065276937 0 13569400 -0.0065276969 -0.0065276969 2.5664183e-07 1.3626552e-06 1.4256879e-06 -2.0184176e-06 -0.0065276969 0 13569500 -0.0065277002 -0.0065277002 2.5271689e-07 1.3490999e-06 1.4115446e-06 -2.0024938e-06 -0.0065277002 0 13569583 -0.0065277028 -0.0065277028 2.4952672e-07 1.3380522e-06 1.4000175e-06 -1.9894896e-06 -0.0065277028 0 Loop time of 46.7052 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065272027399 -0.00652770277382 -0.00652770280575 Force two-norm initial, final = 3.076e-05 5.65048e-06 Force max component initial, final = 2.88251e-05 1.08607e-06 Final line search alpha, max atom move = 1 1.08607e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.186 | 42.186 | 42.186 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0827 | 1.0827 | 1.0827 | 0.0 | 2.32 Output | 0.044338 | 0.044338 | 0.044338 | 0.0 | 0.09 Modify | 0.031776 | 0.031776 | 0.031776 | 0.0 | 0.07 Other | | 3.36 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13569583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13569583 -0.0065261477 -0.0065261477 0.0023350575 -0.00067962684 0.00020850718 0.0074762922 -0.0065261477 0 13569600 -0.0065261509 -0.0065261509 0.00020812106 -0.00062939654 -0.00030128769 0.0015550474 -0.0065261509 0 13569700 -0.0065261569 -0.0065261569 1.5277289e-06 4.5968996e-06 5.4298553e-06 -5.4435683e-06 -0.0065261569 0 13569800 -0.0065261627 -0.0065261627 1.4867604e-06 5.1736277e-06 5.101156e-06 -5.8145026e-06 -0.0065261627 0 13569900 -0.0065261683 -0.0065261683 1.4491012e-06 5.0440156e-06 4.9710232e-06 -5.6677351e-06 -0.0065261683 0 13570000 -0.0065261739 -0.0065261739 1.4123869e-06 4.917514e-06 4.8464059e-06 -5.5267591e-06 -0.0065261739 0 13570100 -0.0065261793 -0.0065261793 1.3766048e-06 4.7952883e-06 4.7260051e-06 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-0.0065263025 -0.0065263025 6.8749528e-07 2.5989071e-06 2.5620358e-06 -3.098457e-06 -0.0065263025 0 13573000 -0.0065263062 -0.0065263062 6.7162256e-07 2.5507787e-06 2.5146092e-06 -3.0505202e-06 -0.0065263062 0 13573100 -0.0065263099 -0.0065263099 6.5619849e-07 2.5040634e-06 2.4685746e-06 -3.0040425e-06 -0.0065263099 0 13573200 -0.0065263136 -0.0065263136 6.4120994e-07 2.4587123e-06 2.423884e-06 -2.9589665e-06 -0.0065263136 0 13573300 -0.0065263173 -0.0065263173 6.2664413e-07 2.4146786e-06 2.3804912e-06 -2.9152374e-06 -0.0065263173 0 13573400 -0.0065263209 -0.0065263209 6.1248863e-07 2.371917e-06 2.3383517e-06 -2.8728028e-06 -0.0065263209 0 13573500 -0.0065263245 -0.0065263245 5.987313e-07 2.330384e-06 2.2974227e-06 -2.8316128e-06 -0.0065263245 0 13573600 -0.006526328 -0.006526328 5.8536035e-07 2.2900379e-06 2.2576629e-06 -2.7916197e-06 -0.006526328 0 13573700 -0.0065263316 -0.0065263316 5.7236427e-07 2.2508382e-06 2.2190327e-06 -2.7527781e-06 -0.0065263316 0 13573800 -0.0065263351 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4.6071213e-07 1.9140334e-06 1.887109e-06 -2.419006e-06 -0.0065263657 0 13574800 -0.006526369 -0.006526369 4.5116746e-07 1.8851748e-06 1.8586676e-06 -2.39034e-06 -0.006526369 0 13574900 -0.0065263723 -0.0065263723 4.4188272e-07 1.8570806e-06 1.8309795e-06 -2.362412e-06 -0.0065263723 0 13575000 -0.0065263755 -0.0065263755 4.3285006e-07 1.8297261e-06 1.8040201e-06 -2.3351961e-06 -0.0065263755 0 13575100 -0.0065263787 -0.0065263787 4.240619e-07 1.8030873e-06 1.777766e-06 -2.3086677e-06 -0.0065263787 0 13575200 -0.006526382 -0.006526382 4.1551084e-07 1.7771412e-06 1.7521944e-06 -2.2828031e-06 -0.006526382 0 13575300 -0.0065263852 -0.0065263852 4.0718972e-07 1.7518655e-06 1.7272834e-06 -2.2575798e-06 -0.0065263852 0 13575400 -0.0065263883 -0.0065263883 3.9909162e-07 1.7272387e-06 1.7030119e-06 -2.2329758e-06 -0.0065263883 0 13575500 -0.0065263915 -0.0065263915 3.9120982e-07 1.7032402e-06 1.6793595e-06 -2.2089703e-06 -0.0065263915 0 13575600 -0.0065263946 -0.0065263946 3.8353782e-07 1.6798501e-06 1.6563065e-06 -2.1855432e-06 -0.0065263946 0 13575700 -0.0065263978 -0.0065263978 3.7606927e-07 1.657049e-06 1.633834e-06 -2.1626752e-06 -0.0065263978 0 13575800 -0.0065264009 -0.0065264009 3.6879809e-07 1.6348184e-06 1.6119237e-06 -2.1403479e-06 -0.0065264009 0 13575900 -0.006526404 -0.006526404 3.6171832e-07 1.6131405e-06 1.5905579e-06 -2.1185434e-06 -0.006526404 0 13576000 -0.006526407 -0.006526407 3.5482426e-07 1.5919978e-06 1.5697197e-06 -2.0972447e-06 -0.006526407 0 13576100 -0.0065264101 -0.0065264101 3.4811033e-07 1.5713739e-06 1.5493925e-06 -2.0764353e-06 -0.0065264101 0 13576200 -0.0065264131 -0.0065264131 3.4157112e-07 1.5512524e-06 1.5295605e-06 -2.0560995e-06 -0.0065264131 0 13576300 -0.0065264162 -0.0065264162 3.3520144e-07 1.5316179e-06 1.5102084e-06 -2.036222e-06 -0.0065264162 0 13576400 -0.0065264192 -0.0065264192 3.2899623e-07 1.5124554e-06 1.4913215e-06 -2.0167882e-06 -0.0065264192 0 13576500 -0.0065264222 -0.0065264222 3.2295059e-07 1.4937505e-06 1.4728854e-06 -1.9977842e-06 -0.0065264222 0 13576600 -0.0065264252 -0.0065264252 3.1705977e-07 1.4754891e-06 1.4548864e-06 -1.9791963e-06 -0.0065264252 0 13576700 -0.0065264281 -0.0065264281 3.1131918e-07 1.4576578e-06 1.4373113e-06 -1.9610115e-06 -0.0065264281 0 13576800 -0.0065264311 -0.0065264311 3.0572437e-07 1.4402435e-06 1.420147e-06 -1.9432174e-06 -0.0065264311 0 13576900 -0.006526434 -0.006526434 3.0027104e-07 1.4232336e-06 1.4033814e-06 -1.9258019e-06 -0.006526434 0 13577000 -0.0065264369 -0.0065264369 2.9495501e-07 1.406616e-06 1.3870023e-06 -1.9087533e-06 -0.0065264369 0 13577100 -0.0065264398 -0.0065264398 2.8977224e-07 1.3903789e-06 1.3709982e-06 -1.8920604e-06 -0.0065264398 0 13577200 -0.0065264427 -0.0065264427 2.8471881e-07 1.374511e-06 1.355358e-06 -1.8757126e-06 -0.0065264427 0 13577300 -0.0065264456 -0.0065264456 2.7979094e-07 1.3590014e-06 1.3400708e-06 -1.8596993e-06 -0.0065264456 0 13577400 -0.0065264485 -0.0065264485 2.7498495e-07 1.3438394e-06 1.3251262e-06 -1.8440107e-06 -0.0065264485 0 13577500 -0.0065264513 -0.0065264513 2.702973e-07 1.3290147e-06 1.3105141e-06 -1.8286369e-06 -0.0065264513 0 13577600 -0.0065264542 -0.0065264542 2.6572451e-07 1.3145176e-06 1.2962247e-06 -1.8135688e-06 -0.0065264542 0 13577700 -0.006526457 -0.006526457 2.6126329e-07 1.3003385e-06 1.2822487e-06 -1.7987974e-06 -0.006526457 0 13577800 -0.0065264598 -0.0065264598 2.5691038e-07 1.2864681e-06 1.268577e-06 -1.7843139e-06 -0.0065264598 0 13577900 -0.0065264626 -0.0065264626 2.5266266e-07 1.2728974e-06 1.2552007e-06 -1.7701101e-06 -0.0065264626 0 13578000 -0.0065264654 -0.0065264654 2.485171e-07 1.2596179e-06 1.2421113e-06 -1.7561779e-06 -0.0065264654 0 13578100 -0.0065264682 -0.0065264682 2.4447076e-07 1.2466212e-06 1.2293006e-06 -1.7425095e-06 -0.0065264682 0 13578200 -0.006526471 -0.006526471 2.4052081e-07 1.2338992e-06 1.2167607e-06 -1.7290975e-06 -0.006526471 0 13578300 -0.0065264737 -0.0065264737 2.3666449e-07 1.2214441e-06 1.2044839e-06 -1.7159345e-06 -0.0065264737 0 13578400 -0.0065264765 -0.0065264765 2.3289913e-07 1.2092484e-06 1.1924626e-06 -1.7030136e-06 -0.0065264765 0 13578500 -0.0065264792 -0.0065264792 2.2922215e-07 1.1973048e-06 1.1806898e-06 -1.6903281e-06 -0.0065264792 0 13578600 -0.0065264819 -0.0065264819 2.2563103e-07 1.1856061e-06 1.1691584e-06 -1.6778714e-06 -0.0065264819 0 13578700 -0.0065264846 -0.0065264846 2.2212337e-07 1.1741456e-06 1.1578617e-06 -1.6656372e-06 -0.0065264846 0 13578800 -0.0065264873 -0.0065264873 2.186968e-07 1.1629166e-06 1.1467932e-06 -1.6536194e-06 -0.0065264873 0 13578900 -0.00652649 -0.00652649 2.1534907e-07 1.1519127e-06 1.1359466e-06 -1.6418121e-06 -0.00652649 0 13579000 -0.0065264927 -0.0065264927 2.1207795e-07 1.1411278e-06 1.1253158e-06 -1.6302097e-06 -0.0065264927 0 13579100 -0.0065264953 -0.0065264953 2.0888131e-07 1.1305558e-06 1.1148948e-06 -1.6188066e-06 -0.0065264953 0 13579200 -0.006526498 -0.006526498 2.0575709e-07 1.1201909e-06 1.1046779e-06 -1.6075976e-06 -0.006526498 0 13579300 -0.0065265006 -0.0065265006 2.0270327e-07 1.1100276e-06 1.0946597e-06 -1.5965775e-06 -0.0065265006 0 13579400 -0.0065265032 -0.0065265032 1.9971791e-07 1.1000603e-06 1.0848347e-06 -1.5857413e-06 -0.0065265032 0 13579500 -0.0065265059 -0.0065265059 1.9679912e-07 1.0902838e-06 1.0751978e-06 -1.5750842e-06 -0.0065265059 0 13579583 -0.006526508 -0.006526508 1.9442578e-07 1.0823105e-06 1.0673383e-06 -1.5663715e-06 -0.006526508 0 Loop time of 46.5261 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652614773777 -0.00652650799527 -0.00652650802129 Force two-norm initial, final = 2.1374e-05 5.10115e-06 Force max component initial, final = 1.98194e-05 9.53307e-07 Final line search alpha, max atom move = 1 9.53307e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.588 | 41.588 | 41.588 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2408 | 1.2408 | 1.2408 | 0.0 | 2.67 Output | 0.024092 | 0.024092 | 0.024092 | 0.0 | 0.05 Modify | 0.11758 | 0.11758 | 0.11758 | 0.0 | 0.25 Other | | 3.556 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13579583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13579583 -0.0065257278 -0.0065257278 0.0011846593 -0.00054471641 5.4599772e-05 0.0040440947 -0.0065257278 0 13579600 -0.0065257291 -0.0065257291 0.00010602512 -0.00037930278 -0.00015870942 0.00085608756 -0.0065257291 0 13579700 -0.0065257327 -0.0065257327 9.4444866e-07 2.7556099e-06 3.2200445e-06 -3.1423085e-06 -0.0065257327 0 13579800 -0.0065257362 -0.0065257362 9.1929077e-07 3.1319535e-06 2.9922698e-06 -3.366351e-06 -0.0065257362 0 13579900 -0.0065257396 -0.0065257396 8.9604932e-07 3.0626797e-06 2.9244867e-06 -3.2990183e-06 -0.0065257396 0 13580000 -0.006525743 -0.006525743 8.7346543e-07 2.9947665e-06 2.8596204e-06 -3.2339907e-06 -0.006525743 0 13580100 -0.0065257464 -0.0065257464 8.5152183e-07 2.9290172e-06 2.7968239e-06 -3.1712756e-06 -0.0065257464 0 13580200 -0.0065257498 -0.0065257498 8.302019e-07 2.8653562e-06 2.7360206e-06 -3.1107711e-06 -0.0065257498 0 13580300 -0.0065257531 -0.0065257531 8.0948923e-07 2.8037089e-06 2.6771393e-06 -3.0523804e-06 -0.0065257531 0 13580400 -0.0065257563 -0.0065257563 7.8936764e-07 2.7440032e-06 2.6201114e-06 -2.9960117e-06 -0.0065257563 0 13580500 -0.0065257596 -0.0065257596 7.6982118e-07 2.6861701e-06 2.5648711e-06 -2.9415777e-06 -0.0065257596 0 13580600 -0.0065257628 -0.0065257628 7.5083416e-07 2.6301431e-06 2.5113549e-06 -2.8889955e-06 -0.0065257628 0 13580700 -0.006525766 -0.006525766 7.3239119e-07 2.5758581e-06 2.4595019e-06 -2.8381864e-06 -0.006525766 0 13580800 -0.0065257691 -0.0065257691 7.1447715e-07 2.5232537e-06 2.4092533e-06 -2.7890756e-06 -0.0065257691 0 13580900 -0.0065257722 -0.0065257722 6.9707718e-07 2.4722706e-06 2.3605527e-06 -2.7415917e-06 -0.0065257722 0 13581000 -0.0065257753 -0.0065257753 6.8017678e-07 2.4228519e-06 2.3133457e-06 -2.6956672e-06 -0.0065257753 0 13581100 -0.0065257784 -0.0065257784 6.6376172e-07 2.3749427e-06 2.26758e-06 -2.6512376e-06 -0.0065257784 0 13581200 -0.0065257814 -0.0065257814 6.4781809e-07 2.3284903e-06 2.2232054e-06 -2.6082415e-06 -0.0065257814 0 13581300 -0.0065257845 -0.0065257845 6.3233229e-07 2.283444e-06 2.1801734e-06 -2.5666205e-06 -0.0065257845 0 13581400 -0.0065257874 -0.0065257874 6.1729105e-07 2.2397548e-06 2.1384374e-06 -2.526319e-06 -0.0065257874 0 13581500 -0.0065257904 -0.0065257904 6.0268141e-07 2.1973757e-06 2.0979524e-06 -2.4872839e-06 -0.0065257904 0 13581600 -0.0065257934 -0.0065257934 5.8849071e-07 2.1562615e-06 2.0586753e-06 -2.4494646e-06 -0.0065257934 0 13581700 -0.0065257963 -0.0065257963 5.7470665e-07 2.1163684e-06 2.0205645e-06 -2.412813e-06 -0.0065257963 0 13581800 -0.0065257992 -0.0065257992 5.6131719e-07 2.0776547e-06 1.9835799e-06 -2.377283e-06 -0.0065257992 0 13581900 -0.0065258021 -0.0065258021 5.4831063e-07 2.0400797e-06 1.9476829e-06 -2.3428308e-06 -0.0065258021 0 13582000 -0.006525805 -0.006525805 5.3567558e-07 2.0036047e-06 1.9128365e-06 -2.3094144e-06 -0.006525805 0 13582100 -0.0065258078 -0.0065258078 5.2340096e-07 1.9681921e-06 1.8790048e-06 -2.276994e-06 -0.0065258078 0 13582200 -0.0065258107 -0.0065258107 5.1147596e-07 1.9338058e-06 1.8461533e-06 -2.2455312e-06 -0.0065258107 0 13582300 -0.0065258135 -0.0065258135 4.998901e-07 1.900411e-06 1.8142489e-06 -2.2149896e-06 -0.0065258135 0 13582400 -0.0065258163 -0.0065258163 4.8863318e-07 1.8679743e-06 1.7832596e-06 -2.1853344e-06 -0.0065258163 0 13582500 -0.0065258191 -0.0065258191 4.7769527e-07 1.8364633e-06 1.7531545e-06 -2.1565321e-06 -0.0065258191 0 13582600 -0.0065258218 -0.0065258218 4.6706675e-07 1.805847e-06 1.7239041e-06 -2.1285508e-06 -0.0065258218 0 13582700 -0.0065258246 -0.0065258246 4.5673825e-07 1.7760954e-06 1.6954795e-06 -2.1013602e-06 -0.0065258246 0 13582800 -0.0065258273 -0.0065258273 4.4670069e-07 1.7471796e-06 1.6678534e-06 -2.0749309e-06 -0.0065258273 0 13582900 -0.0065258301 -0.0065258301 4.3694525e-07 1.7190717e-06 1.6409992e-06 -2.0492351e-06 -0.0065258301 0 13583000 -0.0065258328 -0.0065258328 4.2746335e-07 1.691745e-06 1.6148911e-06 -2.0242461e-06 -0.0065258328 0 13583100 -0.0065258355 -0.0065258355 4.182467e-07 1.6651736e-06 1.5895046e-06 -1.9999381e-06 -0.0065258355 0 13583200 -0.0065258381 -0.0065258381 4.0928721e-07 1.6393326e-06 1.5648159e-06 -1.9762868e-06 -0.0065258381 0 13583300 -0.0065258408 -0.0065258408 4.0057708e-07 1.6141979e-06 1.5408019e-06 -1.9532686e-06 -0.0065258408 0 13583400 -0.0065258434 -0.0065258434 3.921087e-07 1.5897465e-06 1.5174406e-06 -1.930861e-06 -0.0065258434 0 13583500 -0.0065258461 -0.0065258461 3.8387472e-07 1.5659559e-06 1.4947107e-06 -1.9090424e-06 -0.0065258461 0 13583600 -0.0065258487 -0.0065258487 3.7586801e-07 1.5428046e-06 1.4725916e-06 -1.8877921e-06 -0.0065258487 0 13583700 -0.0065258513 -0.0065258513 3.6808164e-07 1.5202719e-06 1.4510634e-06 -1.8670903e-06 -0.0065258513 0 13583800 -0.0065258539 -0.0065258539 3.6050891e-07 1.4983376e-06 1.430107e-06 -1.846918e-06 -0.0065258539 0 13583900 -0.0065258565 -0.0065258565 3.5314332e-07 1.4769826e-06 1.4097041e-06 -1.8272567e-06 -0.0065258565 0 13584000 -0.0065258591 -0.0065258591 3.4597857e-07 1.4561882e-06 1.3898367e-06 -1.8080891e-06 -0.0065258591 0 13584100 -0.0065258616 -0.0065258616 3.3900855e-07 1.4359363e-06 1.3704877e-06 -1.7893983e-06 -0.0065258616 0 13584200 -0.0065258642 -0.0065258642 3.3222735e-07 1.4162097e-06 1.3516405e-06 -1.7711682e-06 -0.0065258642 0 13584300 -0.0065258667 -0.0065258667 3.2562922e-07 1.3969916e-06 1.3332792e-06 -1.7533831e-06 -0.0065258667 0 13584400 -0.0065258692 -0.0065258692 3.1920864e-07 1.3782658e-06 1.3153883e-06 -1.7360282e-06 -0.0065258692 0 13584500 -0.0065258718 -0.0065258718 3.129602e-07 1.3600168e-06 1.297953e-06 -1.7190892e-06 -0.0065258718 0 13584600 -0.0065258743 -0.0065258743 3.068787e-07 1.3422296e-06 1.2809589e-06 -1.7025523e-06 -0.0065258743 0 13584700 -0.0065258767 -0.0065258767 3.009591e-07 1.3248895e-06 1.2643921e-06 -1.6864043e-06 -0.0065258767 0 13584800 -0.0065258792 -0.0065258792 2.9519649e-07 1.3079827e-06 1.2482392e-06 -1.6706324e-06 -0.0065258792 0 13584900 -0.0065258817 -0.0065258817 2.8958615e-07 1.2914956e-06 1.2324873e-06 -1.6552245e-06 -0.0065258817 0 13585000 -0.0065258842 -0.0065258842 2.8412349e-07 1.2754151e-06 1.217124e-06 -1.6401686e-06 -0.0065258842 0 13585100 -0.0065258866 -0.0065258866 2.7880406e-07 1.2597286e-06 1.2021372e-06 -1.6254536e-06 -0.0065258866 0 13585200 -0.006525889 -0.006525889 2.7362357e-07 1.244424e-06 1.1875152e-06 -1.6110685e-06 -0.006525889 0 13585300 -0.0065258915 -0.0065258915 2.6857784e-07 1.2294895e-06 1.1732469e-06 -1.5970029e-06 -0.0065258915 0 13585400 -0.0065258939 -0.0065258939 2.6366286e-07 1.2149137e-06 1.1593214e-06 -1.5832465e-06 -0.0065258939 0 13585500 -0.0065258963 -0.0065258963 2.588747e-07 1.2006857e-06 1.1457282e-06 -1.5697898e-06 -0.0065258963 0 13585600 -0.0065258987 -0.0065258987 2.5420958e-07 1.1867949e-06 1.1324573e-06 -1.5566234e-06 -0.0065258987 0 13585700 -0.0065259011 -0.0065259011 2.4966385e-07 1.1732311e-06 1.1194987e-06 -1.5437383e-06 -0.0065259011 0 13585800 -0.0065259035 -0.0065259035 2.4523396e-07 1.1599843e-06 1.1068432e-06 -1.5311256e-06 -0.0065259035 0 13585900 -0.0065259058 -0.0065259058 2.4091646e-07 1.1470451e-06 1.0944815e-06 -1.5187773e-06 -0.0065259058 0 13586000 -0.0065259082 -0.0065259082 2.3670803e-07 1.1344042e-06 1.0824049e-06 -1.506685e-06 -0.0065259082 0 13586100 -0.0065259106 -0.0065259106 2.3260547e-07 1.1220527e-06 1.0706049e-06 -1.4948412e-06 -0.0065259106 0 13586200 -0.0065259129 -0.0065259129 2.2860563e-07 1.1099819e-06 1.0590732e-06 -1.4832382e-06 -0.0065259129 0 13586300 -0.0065259152 -0.0065259152 2.2470551e-07 1.0981836e-06 1.0478018e-06 -1.4718689e-06 -0.0065259152 0 13586400 -0.0065259176 -0.0065259176 2.2090218e-07 1.0866498e-06 1.0367831e-06 -1.4607263e-06 -0.0065259176 0 13586500 -0.0065259199 -0.0065259199 2.1719281e-07 1.0753725e-06 1.0260096e-06 -1.4498037e-06 -0.0065259199 0 13586600 -0.0065259222 -0.0065259222 2.1357464e-07 1.0643444e-06 1.0154742e-06 -1.4390946e-06 -0.0065259222 0 13586700 -0.0065259245 -0.0065259245 2.1004505e-07 1.0535581e-06 1.0051699e-06 -1.4285928e-06 -0.0065259245 0 13586800 -0.0065259268 -0.0065259268 2.0660143e-07 1.0430066e-06 9.9508991e-07 -1.4182922e-06 -0.0065259268 0 13586900 -0.0065259291 -0.0065259291 2.0324132e-07 1.0326831e-06 9.8522786e-07 -1.408187e-06 -0.0065259291 0 13587000 -0.0065259313 -0.0065259313 1.9996228e-07 1.022581e-06 9.7557741e-07 -1.3982716e-06 -0.0065259313 0 13587100 -0.0065259336 -0.0065259336 1.96762e-07 1.012694e-06 9.6613251e-07 -1.3885405e-06 -0.0065259336 0 13587200 -0.0065259358 -0.0065259358 1.9363819e-07 1.0030159e-06 9.5688724e-07 -1.3789886e-06 -0.0065259358 0 13587300 -0.0065259381 -0.0065259381 1.9058868e-07 9.9354083e-07 9.4783595e-07 -1.3696107e-06 -0.0065259381 0 13587400 -0.0065259403 -0.0065259403 1.8761134e-07 9.8426294e-07 9.3897313e-07 -1.3604021e-06 -0.0065259403 0 13587500 -0.0065259426 -0.0065259426 1.8470411e-07 9.751767e-07 9.3029345e-07 -1.3513578e-06 -0.0065259426 0 13587600 -0.0065259448 -0.0065259448 1.81865e-07 9.6627673e-07 9.2179177e-07 -1.3424735e-06 -0.0065259448 0 13587700 -0.006525947 -0.006525947 1.7909207e-07 9.5755778e-07 9.1346309e-07 -1.3337447e-06 -0.006525947 0 13587800 -0.0065259492 -0.0065259492 1.7638347e-07 9.4901484e-07 9.0530261e-07 -1.3251671e-06 -0.0065259492 0 13587900 -0.0065259514 -0.0065259514 1.7373738e-07 9.4064301e-07 8.9730567e-07 -1.3167365e-06 -0.0065259514 0 13588000 -0.0065259536 -0.0065259536 1.7115203e-07 9.3243757e-07 8.8946771e-07 -1.3084492e-06 -0.0065259536 0 13588100 -0.0065259558 -0.0065259558 1.6862574e-07 9.2439393e-07 8.817844e-07 -1.3003011e-06 -0.0065259558 0 13588200 -0.006525958 -0.006525958 1.6615686e-07 9.1650768e-07 8.7425148e-07 -1.2922886e-06 -0.006525958 0 13588300 -0.0065259601 -0.0065259601 1.6374379e-07 9.0877451e-07 8.6686486e-07 -1.284408e-06 -0.0065259601 0 13588400 -0.0065259623 -0.0065259623 1.6138498e-07 9.0119028e-07 8.5962057e-07 -1.2766559e-06 -0.0065259623 0 13588500 -0.0065259645 -0.0065259645 1.5907894e-07 8.9375094e-07 8.5251477e-07 -1.2690289e-06 -0.0065259645 0 13588600 -0.0065259666 -0.0065259666 1.5682419e-07 8.8645262e-07 8.4554371e-07 -1.2615238e-06 -0.0065259666 0 13588700 -0.0065259687 -0.0065259687 1.5461936e-07 8.7929155e-07 8.3870383e-07 -1.2541373e-06 -0.0065259687 0 13588800 -0.0065259709 -0.0065259709 1.5246306e-07 8.7226406e-07 8.3199159e-07 -1.2468665e-06 -0.0065259709 0 13588900 -0.006525973 -0.006525973 1.5035397e-07 8.6536661e-07 8.2540363e-07 -1.2397083e-06 -0.006525973 0 13589000 -0.0065259751 -0.0065259751 1.482908e-07 8.5859576e-07 8.1893666e-07 -1.23266e-06 -0.0065259751 0 13589100 -0.0065259772 -0.0065259772 1.4627233e-07 8.5194821e-07 8.1258752e-07 -1.2257187e-06 -0.0065259772 0 13589200 -0.0065259793 -0.0065259793 1.4429734e-07 8.4542072e-07 8.0635311e-07 -1.2188818e-06 -0.0065259793 0 13589300 -0.0065259814 -0.0065259814 1.4236465e-07 8.3901016e-07 8.0023045e-07 -1.2121467e-06 -0.0065259814 0 13589400 -0.0065259835 -0.0065259835 1.4047315e-07 8.3271352e-07 7.9421667e-07 -1.2055108e-06 -0.0065259835 0 13589500 -0.0065259856 -0.0065259856 1.3862172e-07 8.2652786e-07 7.8830893e-07 -1.1989716e-06 -0.0065259856 0 13589583 -0.0065259873 -0.0065259873 1.3711471e-07 8.21476e-07 7.8348411e-07 -1.193616e-06 -0.0065259873 0 Loop time of 46.4822 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652572783449 -0.00652598730839 -0.00652598732914 Force two-norm initial, final = 1.2371e-05 4.55489e-06 Force max component initial, final = 1.07228e-05 8.16209e-07 Final line search alpha, max atom move = 1 8.16209e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.566 | 41.566 | 41.566 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0127 | 1.0127 | 1.0127 | 0.0 | 2.18 Output | 0.0034475 | 0.0034475 | 0.0034475 | 0.0 | 0.01 Modify | 0.090129 | 0.090129 | 0.090129 | 0.0 | 0.19 Other | | 3.81 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13589583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13589583 -0.0065259348 -0.0065259348 8.5620621e-05 -0.00044403071 -6.4290485e-05 0.00076518306 -0.0065259348 0 13589600 -0.0065259352 -0.0065259352 8.1792677e-06 -0.0001504554 -1.1007162e-05 0.00018600036 -0.0065259352 0 13589700 -0.0065259373 -0.0065259373 2.8647441e-07 9.8138363e-07 1.2989846e-06 -1.4209449e-06 -0.0065259373 0 13589800 -0.0065259395 -0.0065259395 2.8012445e-07 1.1905423e-06 1.1265442e-06 -1.4767132e-06 -0.0065259395 0 13589900 -0.0065259416 -0.0065259416 2.7422076e-07 1.1744944e-06 1.1103247e-06 -1.4621569e-06 -0.0065259416 0 13590000 -0.0065259437 -0.0065259437 2.6848477e-07 1.1583592e-06 1.0950403e-06 -1.4479452e-06 -0.0065259437 0 13590100 -0.0065259459 -0.0065259459 2.6291113e-07 1.1426576e-06 1.0801695e-06 -1.4340937e-06 -0.0065259459 0 13590200 -0.006525948 -0.006525948 2.5749476e-07 1.1273768e-06 1.0656973e-06 -1.4205899e-06 -0.006525948 0 13590300 -0.0065259501 -0.0065259501 2.5223074e-07 1.1125032e-06 1.0516108e-06 -1.4074219e-06 -0.0065259501 0 13590400 -0.0065259522 -0.0065259522 2.4711429e-07 1.0980235e-06 1.0378975e-06 -1.3945782e-06 -0.0065259522 0 13590500 -0.0065259543 -0.0065259543 2.4214083e-07 1.083925e-06 1.0245453e-06 -1.3820478e-06 -0.0065259543 0 13590600 -0.0065259564 -0.0065259564 2.3730587e-07 1.0701954e-06 1.0115425e-06 -1.3698203e-06 -0.0065259564 0 13590700 -0.0065259584 -0.0065259584 2.3260511e-07 1.0568227e-06 9.9887792e-07 -1.3578853e-06 -0.0065259584 0 13590800 -0.0065259605 -0.0065259605 2.2803436e-07 1.0437956e-06 9.8654065e-07 -1.3462331e-06 -0.0065259605 0 13590900 -0.0065259626 -0.0065259626 2.2358957e-07 1.0311029e-06 9.7452025e-07 -1.3348544e-06 -0.0065259626 0 13591000 -0.0065259646 -0.0065259646 2.1926683e-07 1.018734e-06 9.628066e-07 -1.3237402e-06 -0.0065259646 0 13591100 -0.0065259667 -0.0065259667 2.1506234e-07 1.0066787e-06 9.5138995e-07 -1.3128816e-06 -0.0065259667 0 13591200 -0.0065259687 -0.0065259687 2.1097245e-07 9.949269e-07 9.4026088e-07 -1.3022704e-06 -0.0065259687 0 13591300 -0.0065259708 -0.0065259708 2.0699361e-07 9.8346909e-07 9.2941032e-07 -1.2918986e-06 -0.0065259708 0 13591400 -0.0065259728 -0.0065259728 2.0312237e-07 9.7229596e-07 9.1882947e-07 -1.2817583e-06 -0.0065259728 0 13591500 -0.0065259748 -0.0065259748 1.9935541e-07 9.613986e-07 9.0850986e-07 -1.2718422e-06 -0.0065259748 0 13591600 -0.0065259768 -0.0065259768 1.9568954e-07 9.5076838e-07 8.9844334e-07 -1.2621431e-06 -0.0065259768 0 13591700 -0.0065259788 -0.0065259788 1.9212161e-07 9.4039694e-07 8.8862199e-07 -1.2526541e-06 -0.0065259788 0 13591800 -0.0065259808 -0.0065259808 1.8864864e-07 9.3027623e-07 8.7903817e-07 -1.2433685e-06 -0.0065259808 0 13591900 -0.0065259828 -0.0065259828 1.852677e-07 9.203985e-07 8.6968455e-07 -1.2342799e-06 -0.0065259828 0 13592000 -0.0065259848 -0.0065259848 1.8197599e-07 9.1075623e-07 8.6055401e-07 -1.2253823e-06 -0.0065259848 0 13592100 -0.0065259868 -0.0065259868 1.7877077e-07 9.0134215e-07 8.5163966e-07 -1.2166695e-06 -0.0065259868 0 13592200 -0.0065259888 -0.0065259888 1.756494e-07 8.9214929e-07 8.4293489e-07 -1.208136e-06 -0.0065259888 0 13592300 -0.0065259907 -0.0065259907 1.7260934e-07 8.8317086e-07 8.3443327e-07 -1.1997761e-06 -0.0065259907 0 13592400 -0.0065259927 -0.0065259927 1.6964811e-07 8.7440034e-07 8.2612862e-07 -1.1915846e-06 -0.0065259927 0 13592500 -0.0065259946 -0.0065259946 1.6676331e-07 8.658314e-07 8.1801496e-07 -1.1835564e-06 -0.0065259946 0 13592600 -0.0065259966 -0.0065259966 1.6395265e-07 8.5745795e-07 8.100865e-07 -1.1756865e-06 -0.0065259966 0 13592700 -0.0065259985 -0.0065259985 1.6121388e-07 8.4927409e-07 8.0233767e-07 -1.1679701e-06 -0.0065259985 0 13592800 -0.0065260005 -0.0065260005 1.5854483e-07 8.4127412e-07 7.9476305e-07 -1.1604027e-06 -0.0065260005 0 13592900 -0.0065260024 -0.0065260024 1.5594342e-07 8.3345256e-07 7.8735746e-07 -1.1529798e-06 -0.0065260024 0 13593000 -0.0065260043 -0.0065260043 1.5340761e-07 8.2580405e-07 7.8011583e-07 -1.1456971e-06 -0.0065260043 0 13593100 -0.0065260062 -0.0065260062 1.5093544e-07 8.1832347e-07 7.7303329e-07 -1.1385505e-06 -0.0065260062 0 13593200 -0.0065260082 -0.0065260082 1.4852501e-07 8.1100586e-07 7.6610515e-07 -1.131536e-06 -0.0065260082 0 13593300 -0.0065260101 -0.0065260101 1.461745e-07 8.038464e-07 7.5932686e-07 -1.1246498e-06 -0.0065260101 0 13593400 -0.006526012 -0.006526012 1.4388211e-07 7.9684045e-07 7.5269399e-07 -1.1178881e-06 -0.006526012 0 13593500 -0.0065260139 -0.0065260139 1.4164613e-07 7.8998351e-07 7.462023e-07 -1.1112474e-06 -0.0065260139 0 13593600 -0.0065260157 -0.0065260157 1.3946489e-07 7.8327125e-07 7.3984768e-07 -1.1047243e-06 -0.0065260157 0 13593700 -0.0065260176 -0.0065260176 1.3733678e-07 7.7669946e-07 7.3362614e-07 -1.0983153e-06 -0.0065260176 0 13593800 -0.0065260195 -0.0065260195 1.3526024e-07 7.702641e-07 7.2753386e-07 -1.0920172e-06 -0.0065260195 0 13593900 -0.0065260214 -0.0065260214 1.3323376e-07 7.639612e-07 7.2156708e-07 -1.085827e-06 -0.0065260214 0 13594000 -0.0065260232 -0.0065260232 1.3125588e-07 7.5778701e-07 7.1572224e-07 -1.0797416e-06 -0.0065260232 0 13594100 -0.0065260251 -0.0065260251 1.2932518e-07 7.5173783e-07 7.0999582e-07 -1.0737581e-06 -0.0065260251 0 13594200 -0.006526027 -0.006526027 1.2744029e-07 7.458101e-07 7.0438448e-07 -1.0678737e-06 -0.006526027 0 13594300 -0.0065260288 -0.0065260288 1.2559989e-07 7.4000039e-07 6.9888495e-07 -1.0620857e-06 -0.0065260288 0 13594400 -0.0065260307 -0.0065260307 1.2380269e-07 7.3430538e-07 6.9349408e-07 -1.0563914e-06 -0.0065260307 0 13594500 -0.0065260325 -0.0065260325 1.2204745e-07 7.2872184e-07 6.8820882e-07 -1.0507883e-06 -0.0065260325 0 13594600 -0.0065260343 -0.0065260343 1.2033296e-07 7.2324666e-07 6.8302621e-07 -1.045274e-06 -0.0065260343 0 13594700 -0.0065260362 -0.0065260362 1.1865807e-07 7.1787681e-07 6.7794341e-07 -1.039846e-06 -0.0065260362 0 13594800 -0.006526038 -0.006526038 1.1702163e-07 7.1260939e-07 6.7295764e-07 -1.0345021e-06 -0.006526038 0 13594900 -0.0065260398 -0.0065260398 1.1542257e-07 7.0744158e-07 6.6806623e-07 -1.0292401e-06 -0.0065260398 0 13595000 -0.0065260416 -0.0065260416 1.1385982e-07 7.0237063e-07 6.632666e-07 -1.0240578e-06 -0.0065260416 0 13595100 -0.0065260434 -0.0065260434 1.1233235e-07 6.9739388e-07 6.5855622e-07 -1.0189531e-06 -0.0065260434 0 13595200 -0.0065260452 -0.0065260452 1.1083918e-07 6.9250881e-07 6.5393267e-07 -1.013924e-06 -0.0065260452 0 13595300 -0.006526047 -0.006526047 1.0937933e-07 6.877129e-07 6.4939361e-07 -1.0089685e-06 -0.006526047 0 13595400 -0.0065260488 -0.0065260488 1.0795189e-07 6.8300376e-07 6.4493675e-07 -1.0040848e-06 -0.0065260488 0 13595500 -0.0065260506 -0.0065260506 1.0655594e-07 6.7837906e-07 6.4055988e-07 -9.9927113e-07 -0.0065260506 0 13595600 -0.0065260524 -0.0065260524 1.0519062e-07 6.7383657e-07 6.3626088e-07 -9.9452559e-07 -0.0065260524 0 13595700 -0.0065260541 -0.0065260541 1.0385506e-07 6.6937406e-07 6.3203767e-07 -9.8984654e-07 -0.0065260541 0 13595800 -0.0065260559 -0.0065260559 1.0254847e-07 6.6498945e-07 6.2788825e-07 -9.852323e-07 -0.0065260559 0 13595900 -0.0065260577 -0.0065260577 1.0127004e-07 6.6068069e-07 6.2381069e-07 -9.8068126e-07 -0.0065260577 0 13596000 -0.0065260594 -0.0065260594 1.0001899e-07 6.5644578e-07 6.1980309e-07 -9.761919e-07 -0.0065260594 0 13596100 -0.0065260612 -0.0065260612 9.8794584e-08 6.522828e-07 6.1586362e-07 -9.7176267e-07 -0.0065260612 0 13596200 -0.006526063 -0.006526063 9.7596101e-08 6.4818989e-07 6.1199054e-07 -9.6739213e-07 -0.006526063 0 13596300 -0.0065260647 -0.0065260647 9.6422839e-08 6.4416525e-07 6.0818213e-07 -9.6307887e-07 -0.0065260647 0 13596400 -0.0065260664 -0.0065260664 9.5274104e-08 6.4020711e-07 6.0443673e-07 -9.5882153e-07 -0.0065260664 0 13596500 -0.0065260682 -0.0065260682 9.4149256e-08 6.363138e-07 6.0075272e-07 -9.5461875e-07 -0.0065260682 0 13596600 -0.0065260699 -0.0065260699 9.3047649e-08 6.3248365e-07 5.9712856e-07 -9.5046926e-07 -0.0065260699 0 13596700 -0.0065260716 -0.0065260716 9.1968664e-08 6.2871508e-07 5.9356274e-07 -9.4637182e-07 -0.0065260716 0 13596800 -0.0065260734 -0.0065260734 9.091169e-08 6.2500652e-07 5.9005376e-07 -9.4232521e-07 -0.0065260734 0 13596900 -0.0065260751 -0.0065260751 8.9876154e-08 6.213565e-07 5.8660023e-07 -9.3832827e-07 -0.0065260751 0 13597000 -0.0065260768 -0.0065260768 8.8861496e-08 6.1776356e-07 5.8320077e-07 -9.3437984e-07 -0.0065260768 0 13597100 -0.0065260785 -0.0065260785 8.7867163e-08 6.1422627e-07 5.7985403e-07 -9.3047882e-07 -0.0065260785 0 13597200 -0.0065260802 -0.0065260802 8.6892621e-08 6.1074329e-07 5.7655872e-07 -9.2662415e-07 -0.0065260802 0 13597300 -0.0065260819 -0.0065260819 8.593736e-08 6.0731327e-07 5.733136e-07 -9.2281479e-07 -0.0065260819 0 13597400 -0.0065260836 -0.0065260836 8.5000876e-08 6.0393492e-07 5.7011742e-07 -9.1904972e-07 -0.0065260836 0 13597500 -0.0065260853 -0.0065260853 8.4082689e-08 6.0060702e-07 5.6696902e-07 -9.1532797e-07 -0.0065260853 0 13597600 -0.006526087 -0.006526087 8.3182323e-08 5.9732832e-07 5.6386722e-07 -9.1164858e-07 -0.006526087 0 13597700 -0.0065260887 -0.0065260887 8.229933e-08 5.9409767e-07 5.6081095e-07 -9.0801063e-07 -0.0065260887 0 13597800 -0.0065260903 -0.0065260903 8.1433258e-08 5.9091392e-07 5.5779909e-07 -9.0441324e-07 -0.0065260903 0 13597900 -0.006526092 -0.006526092 8.0583686e-08 5.8777597e-07 5.5483061e-07 -9.0085552e-07 -0.006526092 0 13598000 -0.0065260937 -0.0065260937 7.9750197e-08 5.8468273e-07 5.519045e-07 -8.9733664e-07 -0.0065260937 0 13598100 -0.0065260953 -0.0065260953 7.8932373e-08 5.8163316e-07 5.4901973e-07 -8.9385577e-07 -0.0065260953 0 13598200 -0.006526097 -0.006526097 7.8129831e-08 5.7862624e-07 5.4617537e-07 -8.9041212e-07 -0.006526097 0 13598300 -0.0065260987 -0.0065260987 7.7342197e-08 5.7566101e-07 5.4337049e-07 -8.8700491e-07 -0.0065260987 0 13598400 -0.0065261003 -0.0065261003 7.6569093e-08 5.7273649e-07 5.4060417e-07 -8.8363338e-07 -0.0065261003 0 13598500 -0.0065261019 -0.0065261019 7.5810158e-08 5.6985175e-07 5.3787554e-07 -8.8029682e-07 -0.0065261019 0 13598600 -0.0065261036 -0.0065261036 7.506504e-08 5.670059e-07 5.3518373e-07 -8.7699451e-07 -0.0065261036 0 13598700 -0.0065261052 -0.0065261052 7.4333413e-08 5.6419806e-07 5.3252792e-07 -8.7372574e-07 -0.0065261052 0 13598800 -0.0065261069 -0.0065261069 7.3614939e-08 5.6142737e-07 5.2990731e-07 -8.7048987e-07 -0.0065261069 0 13598900 -0.0065261085 -0.0065261085 7.2909299e-08 5.5869302e-07 5.273211e-07 -8.6728623e-07 -0.0065261085 0 13599000 -0.0065261101 -0.0065261101 7.2216183e-08 5.5599419e-07 5.2476854e-07 -8.6411418e-07 -0.0065261101 0 13599100 -0.0065261117 -0.0065261117 7.1535293e-08 5.5333011e-07 5.2224889e-07 -8.6097312e-07 -0.0065261117 0 13599200 -0.0065261134 -0.0065261134 7.0866331e-08 5.5070001e-07 5.1976142e-07 -8.5786243e-07 -0.0065261134 0 13599300 -0.006526115 -0.006526115 7.020902e-08 5.4810316e-07 5.1730545e-07 -8.5478155e-07 -0.006526115 0 13599400 -0.0065261166 -0.0065261166 6.9563069e-08 5.4553883e-07 5.1488026e-07 -8.5172988e-07 -0.0065261166 0 13599500 -0.0065261182 -0.0065261182 6.8928227e-08 5.4300634e-07 5.1248524e-07 -8.487069e-07 -0.0065261182 0 13599583 -0.0065261195 -0.0065261195 6.8409556e-08 5.4092806e-07 5.1051981e-07 -8.4621921e-07 -0.0065261195 0 Loop time of 46.701 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652593475763 -0.0065261194883 -0.00652611950429 Force two-norm initial, final = 5.21487e-06 3.99825e-06 Force max component initial, final = 2.02906e-06 6.82556e-07 Final line search alpha, max atom move = 1 6.82556e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.621 | 42.621 | 42.621 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94337 | 0.94337 | 0.94337 | 0.0 | 2.02 Output | 0.0034852 | 0.0034852 | 0.0034852 | 0.0 | 0.01 Modify | 0.031676 | 0.031676 | 0.031676 | 0.0 | 0.07 Other | | 3.102 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13599583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13599583 -0.0065264248 -0.0065264248 -0.00047454984 0.00057900175 8.1399674e-05 -0.002084051 -0.0065264248 0 13599600 -0.0065264253 -0.0065264253 -4.2842611e-05 0.00026141989 7.8259801e-05 -0.00046820753 -0.0065264253 0 13599700 -0.0065264269 -0.0065264269 -3.6719782e-07 -1.4483374e-07 -6.3671908e-07 -3.2004063e-07 -0.0065264269 0 13599800 -0.0065264284 -0.0065264284 -3.5464802e-07 -4.5579104e-07 -4.4323429e-07 -1.6491874e-07 -0.0065264284 0 13599900 -0.00652643 -0.00652643 -3.4312044e-07 -4.3181802e-07 -4.1870555e-07 -1.7883776e-07 -0.00652643 0 13600000 -0.0065264315 -0.0065264315 -3.3198242e-07 -4.0793526e-07 -3.9562481e-07 -1.923872e-07 -0.0065264315 0 13600100 -0.0065264331 -0.0065264331 -3.212194e-07 -3.8483993e-07 -3.7330877e-07 -2.0550951e-07 -0.0065264331 0 13600200 -0.0065264346 -0.0065264346 -3.1081762e-07 -3.6250748e-07 -3.5172995e-07 -2.1821544e-07 -0.0065264346 0 13600300 -0.0065264362 -0.0065264362 -3.0076387e-07 -3.4091234e-07 -3.308636e-07 -2.3051568e-07 -0.0065264362 0 13600400 -0.0065264377 -0.0065264377 -2.9104548e-07 -3.200298e-07 -3.1068587e-07 -2.4242078e-07 -0.0065264377 0 13600500 -0.0065264392 -0.0065264392 -2.8165029e-07 -2.9983605e-07 -2.9117371e-07 -2.5394111e-07 -0.0065264392 0 13600600 -0.0065264407 -0.0065264407 -2.7256663e-07 -2.8030806e-07 -2.7230487e-07 -2.6508695e-07 -0.0065264407 0 13600700 -0.0065264422 -0.0065264422 -2.6378328e-07 -2.6142363e-07 -2.5405786e-07 -2.7586835e-07 -0.0065264422 0 13600800 -0.0065264437 -0.0065264437 -2.5528946e-07 -2.4316123e-07 -2.3641191e-07 -2.8629523e-07 -0.0065264437 0 13600900 -0.0065264452 -0.0065264452 -2.4707484e-07 -2.2550019e-07 -2.1934702e-07 -2.963773e-07 -0.0065264452 0 13601000 -0.0065264467 -0.0065264467 -2.3912946e-07 -2.0842045e-07 -2.0284381e-07 -3.0612412e-07 -0.0065264467 0 13601100 -0.0065264481 -0.0065264481 -2.3144378e-07 -1.9190271e-07 -1.8688359e-07 -3.1554505e-07 -0.0065264481 0 13601200 -0.0065264496 -0.0065264496 -2.2400862e-07 -1.7592827e-07 -1.7144834e-07 -3.2464924e-07 -0.0065264496 0 13601300 -0.0065264511 -0.0065264511 -2.1681512e-07 -1.604791e-07 -1.565206e-07 -3.3344567e-07 -0.0065264511 0 13601400 -0.0065264525 -0.0065264525 -2.0985483e-07 -1.4553781e-07 -1.4208355e-07 -3.4194314e-07 -0.0065264525 0 13601500 -0.006526454 -0.006526454 -2.0311955e-07 -1.3108753e-07 -1.2812092e-07 -3.5015019e-07 -0.006526454 0 13601600 -0.0065264554 -0.0065264554 -1.9660143e-07 -1.1711204e-07 -1.14617e-07 -3.5807525e-07 -0.0065264554 0 13601700 -0.0065264569 -0.0065264569 -1.9029294e-07 -1.0359565e-07 -1.0155666e-07 -3.6572651e-07 -0.0065264569 0 13601800 -0.0065264583 -0.0065264583 -1.8418678e-07 -9.0523188e-08 -8.8925216e-08 -3.7311194e-07 -0.0065264583 0 13601900 -0.0065264598 -0.0065264598 -1.7827595e-07 -7.7879987e-08 -7.67085e-08 -3.8023937e-07 -0.0065264598 0 13602000 -0.0065264612 -0.0065264612 -1.7255374e-07 -6.5651944e-08 -6.4892884e-08 -3.871164e-07 -0.0065264612 0 13602100 -0.0065264626 -0.0065264626 -1.6701365e-07 -5.3825356e-08 -5.3465122e-08 -3.9375046e-07 -0.0065264626 0 13602200 -0.006526464 -0.006526464 -1.6164943e-07 -4.238704e-08 -4.2412477e-08 -4.0014878e-07 -0.006526464 0 13602300 -0.0065264655 -0.0065264655 -1.5645508e-07 -3.1324233e-08 -3.1722614e-08 -4.0631839e-07 -0.0065264655 0 13602400 -0.0065264669 -0.0065264669 -1.5142481e-07 -2.0624615e-08 -2.1383637e-08 -4.1226617e-07 -0.0065264669 0 13602500 -0.0065264683 -0.0065264683 -1.4655304e-07 -1.0276282e-08 -1.1384035e-08 -4.1799879e-07 -0.0065264683 0 13602600 -0.0065264697 -0.0065264697 -1.4183438e-07 -2.6772295e-10 -1.7126852e-09 -4.2352275e-07 -0.0065264697 0 13602700 -0.0065264711 -0.0065264711 -1.3726369e-07 9.4121573e-09 7.6411311e-09 -4.2884437e-07 -0.0065264711 0 13602800 -0.0065264725 -0.0065264725 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2.4705799e-07 -5.3645536e-07 -0.0065265541 0 13609200 -0.0065265553 -0.0065265553 -1.0104909e-08 2.5802081e-07 2.4797138e-07 -5.3630693e-07 -0.0065265553 0 13609300 -0.0065265565 -0.0065265565 -9.4548078e-09 2.5892393e-07 2.488462e-07 -5.3613455e-07 -0.0065265565 0 13609400 -0.0065265577 -0.0065265577 -8.8223506e-09 2.5978835e-07 2.4968361e-07 -5.35939e-07 -0.0065265577 0 13609500 -0.0065265589 -0.0065265589 -8.2070398e-09 2.6061522e-07 2.5048475e-07 -5.3572109e-07 -0.0065265589 0 13609583 -0.0065265599 -0.0065265599 -7.7090098e-09 2.612738e-07 2.5112292e-07 -5.3552375e-07 -0.0065265599 0 Loop time of 43.9593 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652642480592 -0.00652655986044 -0.0065265598724 Force two-norm initial, final = 6.98545e-06 3.45905e-06 Force max component initial, final = 5.52643e-06 5.92091e-07 Final line search alpha, max atom move = 1 5.92091e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.775 | 39.775 | 39.775 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1667 | 1.1667 | 1.1667 | 0.0 | 2.65 Output | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.05 Modify | 0.047604 | 0.047604 | 0.047604 | 0.0 | 0.11 Other | | 2.946 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13609583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13609583 -0.0065276361 -0.0065276361 -0.0016515074 0.00033641992 -0.00015390333 -0.0051370387 -0.0065276361 0 13609600 -0.0065276375 -0.0065276375 -0.00014756659 0.00040505221 0.00022303181 -0.0010707838 -0.0065276375 0 13609700 -0.0065276393 -0.0065276393 -1.1324248e-06 -1.6632521e-06 -2.185799e-06 4.5177675e-07 -0.0065276393 0 13609800 -0.006527641 -0.006527641 -1.0979513e-06 -2.0404068e-06 -2.0513012e-06 7.9785415e-07 -0.006527641 0 13609900 -0.0065276426 -0.0065276426 -1.0659326e-06 -1.9799189e-06 -1.9891024e-06 7.7122353e-07 -0.0065276426 0 13610000 -0.0065276442 -0.0065276442 -1.0350013e-06 -1.9204877e-06 -1.929376e-06 7.448598e-07 -0.0065276442 0 13610100 -0.0065276458 -0.0065276458 -1.0051144e-06 -1.8628322e-06 -1.8714379e-06 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-5.8549419e-08 -2.3350673e-07 -0.0065277403 0 13619100 -0.0065277411 -0.0065277411 -1.1456307e-07 -5.38637e-08 -5.3803922e-08 -2.360216e-07 -0.0065277411 0 13619200 -0.006527742 -0.006527742 -1.1229851e-07 -4.9254782e-08 -4.9175193e-08 -2.3846556e-07 -0.006527742 0 13619300 -0.0065277429 -0.0065277429 -1.1008651e-07 -4.4758933e-08 -4.4660076e-08 -2.4084051e-07 -0.0065277429 0 13619400 -0.0065277438 -0.0065277438 -1.0792563e-07 -4.0373098e-08 -4.0255515e-08 -2.4314828e-07 -0.0065277438 0 13619500 -0.0065277446 -0.0065277446 -1.058145e-07 -3.6094324e-08 -3.5958521e-08 -2.4539065e-07 -0.0065277446 0 13619583 -0.0065277453 -0.0065277453 -1.0409909e-07 -3.262221e-08 -3.2471659e-08 -2.4720339e-07 -0.0065277453 0 Loop time of 43.9561 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652763614765 -0.00652774534099 -0.00652774534968 Force two-norm initial, final = 1.42897e-05 2.94837e-06 Force max component initial, final = 1.36218e-05 5.01002e-07 Final line search alpha, max atom move = 1 5.01002e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.799 | 39.799 | 39.799 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94615 | 0.94615 | 0.94615 | 0.0 | 2.15 Output | 0.023904 | 0.023904 | 0.023904 | 0.0 | 0.05 Modify | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.07 Other | | 3.156 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13619583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13619583 -0.0065292299 -0.0065292299 -0.0022864598 0.00094254355 -5.7367897e-05 -0.0077445552 -0.0065292299 0 13619600 -0.0065292327 -0.0065292327 -0.0002050087 0.00070568197 0.0003335295 -0.0016542376 -0.0065292327 0 13619700 -0.0065292354 -0.0065292354 -1.8552486e-06 -2.4822475e-06 -3.7777239e-06 6.9422539e-07 -0.0065292354 0 13619800 -0.0065292378 -0.0065292378 -1.8006641e-06 -3.2153973e-06 -3.4540998e-06 1.2675048e-06 -0.0065292378 0 13619900 -0.0065292401 -0.0065292401 -1.7498555e-06 -3.132402e-06 -3.3620099e-06 1.2448454e-06 -0.0065292401 0 13620000 -0.0065292423 -0.0065292423 -1.7007866e-06 -3.0502247e-06 -3.2738003e-06 1.2216651e-06 -0.0065292423 0 13620100 -0.0065292445 -0.0065292445 -1.6533864e-06 -2.9703605e-06 -3.1880763e-06 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13628200 -0.0065293286 -0.0065293286 -2.6487616e-07 -4.0973686e-07 -4.3786259e-07 5.2970961e-08 -0.0065293286 0 13628300 -0.0065293293 -0.0065293293 -2.6016337e-07 -4.0040546e-07 -4.2784343e-07 4.7758781e-08 -0.0065293293 0 13628400 -0.0065293299 -0.0065293299 -2.5555866e-07 -3.912878e-07 -4.1805397e-07 4.2665783e-08 -0.0065293299 0 13628500 -0.0065293306 -0.0065293306 -2.5105909e-07 -3.8237822e-07 -4.0848816e-07 3.7689112e-08 -0.0065293306 0 13628600 -0.0065293313 -0.0065293313 -2.466618e-07 -3.7367127e-07 -3.9914011e-07 3.2825988e-08 -0.0065293313 0 13628700 -0.0065293319 -0.0065293319 -2.4236401e-07 -3.6516162e-07 -3.9000411e-07 2.8073695e-08 -0.0065293319 0 13628800 -0.0065293326 -0.0065293326 -2.3816307e-07 -3.5684414e-07 -3.8107463e-07 2.3429562e-08 -0.0065293326 0 13628900 -0.0065293333 -0.0065293333 -2.3405635e-07 -3.4871379e-07 -3.7234627e-07 1.8891017e-08 -0.0065293333 0 13629000 -0.0065293339 -0.0065293339 -2.3004134e-07 -3.4076572e-07 -3.638138e-07 1.4455497e-08 -0.0065293339 0 13629100 -0.0065293346 -0.0065293346 -2.261156e-07 -3.329952e-07 -3.5547214e-07 1.012054e-08 -0.0065293346 0 13629200 -0.0065293353 -0.0065293353 -2.2227673e-07 -3.253976e-07 -3.4731632e-07 5.883731e-09 -0.0065293353 0 13629300 -0.0065293359 -0.0065293359 -2.1852247e-07 -3.1796852e-07 -3.393416e-07 1.7427137e-09 -0.0065293359 0 13629400 -0.0065293366 -0.0065293366 -2.1485055e-07 -3.1070355e-07 -3.3154325e-07 -2.3048407e-09 -0.0065293366 0 13629500 -0.0065293372 -0.0065293372 -2.1125881e-07 -3.0359852e-07 -3.2391677e-07 -6.2611346e-09 -0.0065293372 0 13629583 -0.0065293377 -0.0065293377 -2.0833705e-07 -2.9781986e-07 -3.1771416e-07 -9.4771527e-09 -0.0065293377 0 Loop time of 43.9324 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652922988119 -0.00652933773755 -0.00652933774401 Force two-norm initial, final = 2.1299e-05 2.54294e-06 Force max component initial, final = 2.05333e-05 4.37315e-07 Final line search alpha, max atom move = 1 4.37315e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.248 | 39.248 | 39.248 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0687 | 1.0687 | 1.0687 | 0.0 | 2.43 Output | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 0.01 Modify | 0.031177 | 0.031177 | 0.031177 | 0.0 | 0.07 Other | | 3.581 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13629583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13629583 -0.0065313094 -0.0065313094 -0.0030299623 0.0012219097 -5.81978e-05 -0.010253599 -0.0065313094 0 13629600 -0.0065313143 -0.0065313143 -0.00027168891 0.00093031765 0.00045024407 -0.0021956284 -0.0065313143 0 13629700 -0.0065313184 -0.0065313184 -2.5876397e-06 -3.0864694e-06 -5.2220372e-06 5.4558756e-07 -0.0065313184 0 13629800 -0.0065313221 -0.0065313221 -2.5132207e-06 -4.0708335e-06 -4.8145219e-06 1.3456935e-06 -0.0065313221 0 13629900 -0.0065313257 -0.0065313257 -2.4437805e-06 -3.9742591e-06 -4.6964769e-06 1.3393946e-06 -0.0065313257 0 13630000 -0.0065313291 -0.0065313291 -2.3767338e-06 -3.8782651e-06 -4.5832531e-06 1.3313167e-06 -0.0065313291 0 13630100 -0.0065313324 -0.0065313324 -2.3119811e-06 -3.7848394e-06 -4.4730451e-06 1.3219412e-06 -0.0065313324 0 13630200 -0.0065313355 -0.0065313355 -2.2494284e-06 -3.6939144e-06 -4.3657643e-06 1.3113934e-06 -0.0065313355 0 13630300 -0.0065313386 -0.0065313386 -2.1889865e-06 -3.6054195e-06 -4.2613297e-06 1.2997896e-06 -0.0065313386 0 13630400 -0.0065313415 -0.0065313415 -2.1305704e-06 -3.5192862e-06 -4.1596622e-06 1.2872374e-06 -0.0065313415 0 13630500 -0.0065313443 -0.0065313443 -2.0740989e-06 -3.435448e-06 -4.0606854e-06 1.2738368e-06 -0.0065313443 0 13630600 -0.006531347 -0.006531347 -2.0194948e-06 -3.3538402e-06 -3.9643246e-06 1.2596803e-06 -0.006531347 0 13630700 -0.0065313496 -0.0065313496 -1.9666846e-06 -3.2744002e-06 -3.8705075e-06 1.2448539e-06 -0.0065313496 0 13630800 -0.0065313521 -0.0065313521 -1.9155979e-06 -3.197067e-06 -3.7791636e-06 1.2294369e-06 -0.0065313521 0 13630900 -0.0065313545 -0.0065313545 -1.8661678e-06 -3.1217815e-06 -3.6902247e-06 1.2135029e-06 -0.0065313545 0 13631000 -0.0065313568 -0.0065313568 -1.8183303e-06 -3.0484864e-06 -3.6036242e-06 1.1971198e-06 -0.0065313568 0 13631100 -0.0065313591 -0.0065313591 -1.7720243e-06 -2.9771258e-06 -3.5192975e-06 1.1803504e-06 -0.0065313591 0 13631200 -0.0065313612 -0.0065313612 -1.7271915e-06 -2.9076456e-06 -3.4371818e-06 1.1632528e-06 -0.0065313612 0 13631300 -0.0065313633 -0.0065313633 -1.6837763e-06 -2.8399933e-06 -3.357216e-06 1.1458805e-06 -0.0065313633 0 13631400 -0.0065313654 -0.0065313654 -1.6417253e-06 -2.7741177e-06 -3.2793407e-06 1.1282826e-06 -0.0065313654 0 13631500 -0.0065313673 -0.0065313673 -1.6009876e-06 -2.7099693e-06 -3.2034984e-06 1.1105048e-06 -0.0065313673 0 13631600 -0.0065313692 -0.0065313692 -1.5615147e-06 -2.6474999e-06 -3.1296329e-06 1.0925887e-06 -0.0065313692 0 13631700 -0.0065313711 -0.0065313711 -1.5232599e-06 -2.5866627e-06 -3.0576896e-06 1.0745727e-06 -0.0065313711 0 13631800 -0.0065313729 -0.0065313729 -1.4861786e-06 -2.5274122e-06 -2.9876157e-06 1.056492e-06 -0.0065313729 0 13631900 -0.0065313746 -0.0065313746 -1.4502283e-06 -2.4697043e-06 -2.9193595e-06 1.038379e-06 -0.0065313746 0 13632000 -0.0065313763 -0.0065313763 -1.415368e-06 -2.4134961e-06 -2.8528711e-06 1.0202632e-06 -0.0065313763 0 13632100 -0.0065313779 -0.0065313779 -1.3815587e-06 -2.3587459e-06 -2.7881017e-06 1.0021716e-06 -0.0065313779 0 13632200 -0.0065313795 -0.0065313795 -1.3487629e-06 -2.3054133e-06 -2.7250041e-06 9.8412877e-07 -0.0065313795 0 13632300 -0.0065313811 -0.0065313811 -1.3169446e-06 -2.2534588e-06 -2.6635323e-06 9.6615728e-07 -0.0065313811 0 13632400 -0.0065313826 -0.0065313826 -1.2860695e-06 -2.2028444e-06 -2.6036416e-06 9.4827746e-07 -0.0065313826 0 13632500 -0.006531384 -0.006531384 -1.2561045e-06 -2.1535329e-06 -2.5452884e-06 9.3050781e-07 -0.006531384 0 13632600 -0.0065313854 -0.0065313854 -1.2270179e-06 -2.1054882e-06 -2.4884307e-06 9.1286504e-07 -0.0065313854 0 13632700 -0.0065313868 -0.0065313868 -1.1987795e-06 -2.0586754e-06 -2.4330272e-06 8.9536424e-07 -0.0065313868 0 13632800 -0.0065313882 -0.0065313882 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-0.0065314397 -3.498176e-07 -5.7503026e-07 -6.7641495e-07 2.0199242e-07 -0.0065314397 0 13639200 -0.0065314402 -0.0065314402 -3.4434418e-07 -5.6504862e-07 -6.6460487e-07 1.9662096e-07 -0.0065314402 0 13639300 -0.0065314408 -0.0065314408 -3.3898728e-07 -5.5527657e-07 -6.530432e-07 1.9135792e-07 -0.0065314408 0 13639400 -0.0065314413 -0.0065314413 -3.337439e-07 -5.4570891e-07 -6.4172378e-07 1.8620097e-07 -0.0065314413 0 13639500 -0.0065314419 -0.0065314419 -3.2861111e-07 -5.3634055e-07 -6.3064058e-07 1.8114781e-07 -0.0065314419 0 13639583 -0.0065314423 -0.0065314423 -3.2443283e-07 -5.2871264e-07 -6.2161675e-07 1.7703089e-07 -0.0065314423 0 Loop time of 43.8059 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653130939953 -0.00653144234193 -0.00653144234739 Force two-norm initial, final = 2.80966e-05 2.33594e-06 Force max component initial, final = 2.71804e-05 3.7318e-07 Final line search alpha, max atom move = 1 3.7318e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0242 | 1.0242 | 1.0242 | 0.0 | 2.34 Output | 0.040152 | 0.040152 | 0.040152 | 0.0 | 0.09 Modify | 0.027366 | 0.027366 | 0.027366 | 0.0 | 0.06 Other | | 3.258 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13639583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13639583 -0.0065336489 -0.0065336489 -0.0033845392 0.0015545146 0.00020058869 -0.011908721 -0.0065336489 0 13639600 -0.0065336556 -0.0065336556 -0.000303858 0.0010916686 0.00057799263 -0.0025812353 -0.0065336556 0 13639700 -0.0065336617 -0.0065336617 -3.239822e-06 -3.3425675e-06 -6.4378123e-06 6.0913774e-08 -0.0065336617 0 13639800 -0.0065336671 -0.0065336671 -3.1481432e-06 -4.4690534e-06 -6.028699e-06 1.0533229e-06 -0.0065336671 0 13639900 -0.0065336723 -0.0065336723 -3.0623672e-06 -4.3691684e-06 -5.8899799e-06 1.0720466e-06 -0.0065336723 0 13640000 -0.0065336773 -0.0065336773 -2.9795683e-06 -4.2696332e-06 -5.7565878e-06 1.0875162e-06 -0.0065336773 0 13640100 -0.006533682 -0.006533682 -2.8996204e-06 -4.1726593e-06 -5.6265731e-06 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-4.8718714e-07 -7.6501959e-07 -1.029098e-06 3.3255614e-07 -0.0065340597 0 13649200 -0.0065340603 -0.0065340603 -4.800034e-07 -7.5339016e-07 -1.0133507e-06 3.2673064e-07 -0.0065340603 0 13649300 -0.0065340609 -0.0065340609 -4.7296827e-07 -7.4199492e-07 -9.9792135e-07 3.2101145e-07 -0.0065340609 0 13649400 -0.0065340615 -0.0065340615 -4.6607798e-07 -7.3082827e-07 -9.8280234e-07 3.1539667e-07 -0.0065340615 0 13649500 -0.0065340621 -0.0065340621 -4.5932885e-07 -7.1988472e-07 -9.6798624e-07 3.098844e-07 -0.0065340621 0 13649583 -0.0065340626 -0.0065340626 -4.5383174e-07 -7.109672e-07 -9.5591373e-07 3.0538571e-07 -0.0065340626 0 Loop time of 43.9232 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653364891418 -0.0065340625779 -0.00653406258381 Force two-norm initial, final = 3.27385e-05 2.43049e-06 Force max component initial, final = 3.15596e-05 3.96602e-07 Final line search alpha, max atom move = 1 3.96602e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.776 | 39.776 | 39.776 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80717 | 0.80717 | 0.80717 | 0.0 | 1.84 Output | 0.0034583 | 0.0034583 | 0.0034583 | 0.0 | 0.01 Modify | 0.071951 | 0.071951 | 0.071951 | 0.0 | 0.16 Other | | 3.264 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13649583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13649583 -0.0065368328 -0.0065368328 -0.0042050819 0.0015915571 0.0001364173 -0.01434322 -0.0065368328 0 13649600 -0.0065369585 -0.0065369585 -0.00039979894 0.00126632 0.0007058036 -0.0031715205 -0.0065369585 0 13649700 -0.0065369674 -0.0065369674 -3.9421401e-06 -3.2212144e-06 -7.7702842e-06 -8.3492157e-07 -0.0065369674 0 13649800 -0.0065369753 -0.0065369753 -3.8331047e-06 -4.5591197e-06 -7.3668423e-06 4.2664798e-07 -0.0065369753 0 13649900 -0.0065369829 -0.0065369829 -3.7309135e-06 -4.4634731e-06 -7.2086045e-06 4.793373e-07 -0.0065369829 0 13650000 -0.0065369902 -0.0065369902 -3.6322599e-06 -4.3676613e-06 -7.0561415e-06 5.2702315e-07 -0.0065369902 0 13650100 -0.0065369972 -0.0065369972 -3.5369939e-06 -4.2742198e-06 -6.9073032e-06 5.7054139e-07 -0.0065369972 0 13650200 -0.0065370039 -0.0065370039 -3.4449745e-06 -4.1830913e-06 -6.7619953e-06 6.1016298e-07 -0.0065370039 0 13650300 -0.0065370104 -0.0065370104 -3.3560677e-06 -4.0942134e-06 -6.6201319e-06 6.461422e-07 -0.0065370104 0 13650400 -0.0065370166 -0.0065370166 -3.2701457e-06 -4.0075258e-06 -6.4816293e-06 6.7871795e-07 -0.0065370166 0 13650500 -0.0065370226 -0.0065370226 -3.1870871e-06 -3.92297e-06 -6.3464057e-06 7.0811462e-07 -0.0065370226 0 13650600 -0.0065370284 -0.0065370284 -3.106776e-06 -3.8404894e-06 -6.2143816e-06 7.3454303e-07 -0.0065370284 0 13650700 -0.006537034 -0.006537034 -3.0291022e-06 -3.7600287e-06 -6.0854791e-06 7.5820115e-07 -0.006537034 0 13650800 -0.0065370394 -0.0065370394 -2.9539607e-06 -3.6815347e-06 -5.9596224e-06 7.7927494e-07 -0.0065370394 0 13650900 -0.0065370445 -0.0065370445 -2.8812513e-06 -3.6049554e-06 -5.8367375e-06 7.9793905e-07 -0.0065370445 0 13651000 -0.0065370495 -0.0065370495 -2.8108784e-06 -3.5302404e-06 -5.7167521e-06 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-7.0337354e-07 -9.735607e-07 -1.5705868e-06 4.3402691e-07 -0.0065372015 0 13658300 -0.0065372024 -0.0065372024 -6.9298009e-07 -9.5930275e-07 -1.5473743e-06 4.2773677e-07 -0.0065372024 0 13658400 -0.0065372033 -0.0065372033 -6.8280573e-07 -9.453317e-07 -1.5246305e-06 4.2154504e-07 -0.0065372033 0 13658500 -0.0065372042 -0.0065372042 -6.7284476e-07 -9.3164075e-07 -1.5023444e-06 4.1545092e-07 -0.0065372042 0 13658600 -0.0065372051 -0.0065372051 -6.6309169e-07 -9.1822328e-07 -1.4805053e-06 4.0945351e-07 -0.0065372051 0 13658700 -0.006537206 -0.006537206 -6.5354115e-07 -9.0507284e-07 -1.4591025e-06 4.035519e-07 -0.006537206 0 13658800 -0.0065372069 -0.0065372069 -6.4418794e-07 -8.9218311e-07 -1.4381258e-06 3.9774509e-07 -0.0065372069 0 13658900 -0.0065372077 -0.0065372077 -6.3502704e-07 -8.7954798e-07 -1.4175652e-06 3.9203206e-07 -0.0065372077 0 13659000 -0.0065372086 -0.0065372086 -6.2605356e-07 -8.6716147e-07 -1.397411e-06 3.8641175e-07 -0.0065372086 0 13659100 -0.0065372094 -0.0065372094 -6.1726275e-07 -8.5501775e-07 -1.3776536e-06 3.8088308e-07 -0.0065372094 0 13659200 -0.0065372103 -0.0065372103 -6.0864999e-07 -8.4311115e-07 -1.3582838e-06 3.7544493e-07 -0.0065372103 0 13659300 -0.0065372111 -0.0065372111 -6.0021081e-07 -8.3143613e-07 -1.3392925e-06 3.7009617e-07 -0.0065372111 0 13659400 -0.0065372119 -0.0065372119 -5.9194087e-07 -8.199873e-07 -1.3206709e-06 3.6483561e-07 -0.0065372119 0 13659500 -0.0065372127 -0.0065372127 -5.8383596e-07 -8.0875941e-07 -1.3024105e-06 3.5966209e-07 -0.0065372127 0 13659583 -0.0065372133 -0.0065372133 -5.7723126e-07 -7.9960438e-07 -1.2875227e-06 3.554333e-07 -0.0065372133 0 Loop time of 43.931 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653683281519 -0.00653721332425 -0.00653721333208 Force two-norm initial, final = 3.93168e-05 2.79842e-06 Force max component initial, final = 3.79989e-05 5.87634e-07 Final line search alpha, max atom move = 1 5.87634e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.66 | 39.66 | 39.66 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97033 | 0.97033 | 0.97033 | 0.0 | 2.21 Output | 0.0034804 | 0.0034804 | 0.0034804 | 0.0 | 0.01 Modify | 0.067831 | 0.067831 | 0.067831 | 0.0 | 0.15 Other | | 3.229 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13659583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13659583 -0.0065404115 -0.0065404115 -0.0047992344 0.0019996681 4.0413621e-05 -0.016437785 -0.0065404115 0 13659600 -0.0065404242 -0.0065404242 -0.00042926031 0.0015160451 0.00075797126 -0.0035617973 -0.0065404242 0 13659700 -0.0065404358 -0.0065404358 -4.4576025e-06 -2.3095569e-06 -9.1141631e-06 -1.9490874e-06 -0.0065404358 0 13659800 -0.0065404463 -0.0065404463 -4.3364214e-06 -4.057476e-06 -8.4903282e-06 -4.6145992e-07 -0.0065404463 0 13659900 -0.0065404565 -0.0065404565 -4.2226531e-06 -3.9768484e-06 -8.317368e-06 -3.7374283e-07 -0.0065404565 0 13660000 -0.0065404662 -0.0065404662 -4.1128251e-06 -3.8947938e-06 -8.1510722e-06 -2.9260942e-07 -0.0065404662 0 13660100 -0.0065404755 -0.0065404755 -4.0067698e-06 -3.8147459e-06 -7.9885197e-06 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2.6132279e-07 -0.006540546 0 13661100 -0.0065405526 -0.0065405526 -3.1225519e-06 -3.1136334e-06 -6.5506363e-06 2.9661416e-07 -0.0065405526 0 13661200 -0.0065405589 -0.0065405589 -3.0490982e-06 -3.0524272e-06 -6.4239623e-06 3.290947e-07 -0.0065405589 0 13661300 -0.006540565 -0.006540565 -2.9779518e-06 -2.9926712e-06 -6.3001214e-06 3.5893717e-07 -0.006540565 0 13661400 -0.006540571 -0.006540571 -2.909024e-06 -2.9343274e-06 -6.179049e-06 3.8630432e-07 -0.006540571 0 13661500 -0.0065405767 -0.0065405767 -2.8422304e-06 -2.8773589e-06 -6.0606818e-06 4.1134958e-07 -0.0065405767 0 13661600 -0.0065405823 -0.0065405823 -2.7774902e-06 -2.82173e-06 -5.9449581e-06 4.3421748e-07 -0.0065405823 0 13661700 -0.0065405876 -0.0065405876 -2.7147264e-06 -2.7674059e-06 -5.8318174e-06 4.5504421e-07 -0.0065405876 0 13661800 -0.0065405929 -0.0065405929 -2.6538651e-06 -2.7143528e-06 -5.7212005e-06 4.7395815e-07 -0.0065405929 0 13661900 -0.0065405979 -0.0065405979 -2.5948358e-06 -2.662538e-06 -5.6130496e-06 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-4.0291969e-06 5.9575024e-07 -0.0065406684 0 13663800 -0.0065406714 -0.0065406714 -1.7466207e-06 -1.875864e-06 -3.9584567e-06 5.9445852e-07 -0.0065406714 0 13663900 -0.0065406744 -0.0065406744 -1.7132332e-06 -1.8431758e-06 -3.8892611e-06 5.9273734e-07 -0.0065406744 0 13664000 -0.0065406773 -0.0065406773 -1.6807224e-06 -1.8112135e-06 -3.8215741e-06 5.9062023e-07 -0.0065406773 0 13664100 -0.0065406801 -0.0065406801 -1.6490603e-06 -1.7799592e-06 -3.7553604e-06 5.8813871e-07 -0.0065406801 0 13664200 -0.0065406829 -0.0065406829 -1.6182197e-06 -1.7493956e-06 -3.6905859e-06 5.8532238e-07 -0.0065406829 0 13664300 -0.0065406856 -0.0065406856 -1.5881745e-06 -1.7195057e-06 -3.6272168e-06 5.8219898e-07 -0.0065406856 0 13664400 -0.0065406883 -0.0065406883 -1.5588996e-06 -1.690273e-06 -3.5652205e-06 5.7879456e-07 -0.0065406883 0 13664500 -0.0065406909 -0.0065406909 -1.5303709e-06 -1.6616814e-06 -3.5045648e-06 5.751335e-07 -0.0065406909 0 13664600 -0.0065406934 -0.0065406934 -1.502565e-06 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-1.4216784e-06 -2.9849146e-06 5.3572301e-07 -0.006540772 0 13665600 -0.0065407741 -0.0065407741 -1.2683736e-06 -1.398893e-06 -2.9366331e-06 5.3040531e-07 -0.0065407741 0 13665700 -0.0065407762 -0.0065407762 -1.2469805e-06 -1.3765926e-06 -2.8893728e-06 5.2502404e-07 -0.0065407762 0 13665800 -0.0065407782 -0.0065407782 -1.2260953e-06 -1.3547657e-06 -2.8431098e-06 5.1958964e-07 -0.0065407782 0 13665900 -0.0065407802 -0.0065407802 -1.2057033e-06 -1.3334007e-06 -2.797821e-06 5.1411182e-07 -0.0065407802 0 13666000 -0.0065407821 -0.0065407821 -1.1857901e-06 -1.3124865e-06 -2.7534835e-06 5.0859965e-07 -0.0065407821 0 13666100 -0.0065407841 -0.0065407841 -1.166342e-06 -1.2920125e-06 -2.7100752e-06 5.0306153e-07 -0.0065407841 0 13666200 -0.0065407859 -0.0065407859 -1.1473457e-06 -1.271968e-06 -2.6675743e-06 4.9750526e-07 -0.0065407859 0 13666300 -0.0065407878 -0.0065407878 -1.1287881e-06 -1.2523428e-06 -2.6259597e-06 4.919381e-07 -0.0065407878 0 13666400 -0.0065407896 -0.0065407896 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-0.0065408759 -0.0065408759 -8.5125943e-07 -9.5693049e-07 -1.9934579e-06 3.9661011e-07 -0.0065408759 0 13668300 -0.0065408773 -0.0065408773 -8.3918624e-07 -9.4369396e-07 -1.9654896e-06 3.9162482e-07 -0.0065408773 0 13668400 -0.0065408786 -0.0065408786 -8.2736372e-07 -9.307168e-07 -1.9380719e-06 3.8669754e-07 -0.0065408786 0 13668500 -0.00654088 -0.00654088 -8.1578534e-07 -9.1799296e-07 -1.9111922e-06 3.8182909e-07 -0.00654088 0 13668600 -0.0065408813 -0.0065408813 -8.0444485e-07 -9.0551662e-07 -1.8848381e-06 3.7702016e-07 -0.0065408813 0 13668700 -0.0065408826 -0.0065408826 -7.9333614e-07 -8.9328208e-07 -1.8589977e-06 3.7227131e-07 -0.0065408826 0 13668800 -0.0065408838 -0.0065408838 -7.824533e-07 -8.8128376e-07 -1.8336591e-06 3.6758299e-07 -0.0065408838 0 13668900 -0.0065408851 -0.0065408851 -7.7179059e-07 -8.6951625e-07 -1.8088111e-06 3.6295553e-07 -0.0065408851 0 13669000 -0.0065408863 -0.0065408863 -7.6134242e-07 -8.5797424e-07 -1.7844422e-06 3.5838921e-07 -0.0065408863 0 13669100 -0.0065408876 -0.0065408876 -7.5110343e-07 -8.4665262e-07 -1.7605418e-06 3.5388416e-07 -0.0065408876 0 13669200 -0.0065408888 -0.0065408888 -7.4106833e-07 -8.355463e-07 -1.7370992e-06 3.4944048e-07 -0.0065408888 0 13669300 -0.00654089 -0.00654089 -7.3123205e-07 -8.2465044e-07 -1.7141039e-06 3.4505816e-07 -0.00654089 0 13669400 -0.0065408911 -0.0065408911 -7.2158964e-07 -8.1396019e-07 -1.6915458e-06 3.4073711e-07 -0.0065408911 0 13669500 -0.0065408923 -0.0065408923 -7.1213628e-07 -8.0347094e-07 -1.6694151e-06 3.3647724e-07 -0.0065408923 0 13669583 -0.0065408933 -0.0065408933 -7.0443024e-07 -7.9491421e-07 -1.6513643e-06 3.3298783e-07 -0.0065408933 0 Loop time of 43.8831 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654041147036 -0.00654089325555 -0.00654089326701 Force two-norm initial, final = 4.5111e-05 3.38539e-06 Force max component initial, final = 4.3531e-05 7.80705e-07 Final line search alpha, max atom move = 1 7.80705e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.92 | 39.92 | 39.92 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90449 | 0.90449 | 0.90449 | 0.0 | 2.06 Output | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.10 Modify | 0.031323 | 0.031323 | 0.031323 | 0.0 | 0.07 Other | | 2.983 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13669583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13669583 -0.0065444633 -0.0065444633 -0.0052868837 0.0018512056 0.00016731291 -0.01787917 -0.0065444633 0 13669600 -0.0065444784 -0.0065444784 -0.00047155903 0.0015643015 0.00089417803 -0.0038731566 -0.0065444784 0 13669700 -0.0065444932 -0.0065444932 -4.8567449e-06 -1.3806568e-06 -9.9857256e-06 -3.2038522e-06 -0.0065444932 0 13669800 -0.0065445065 -0.0065445065 -4.7266326e-06 -3.136831e-06 -9.5132043e-06 -1.5298625e-06 -0.0065445065 0 13669900 -0.0065445194 -0.0065445194 -4.6041292e-06 -3.0759701e-06 -9.3295927e-06 -1.4068248e-06 -0.0065445194 0 13670000 -0.0065445319 -0.0065445319 -4.4858811e-06 -3.0134371e-06 -9.1524098e-06 -1.2917963e-06 -0.0065445319 0 13670100 -0.0065445438 -0.0065445438 -4.3717066e-06 -2.9524909e-06 -8.9790072e-06 -1.1836217e-06 -0.0065445438 0 13670200 -0.0065445554 -0.0065445554 -4.2614355e-06 -2.8930906e-06 -8.8092966e-06 -1.0819193e-06 -0.0065445554 0 13670300 -0.0065445666 -0.0065445666 -4.1549056e-06 -2.8351886e-06 -8.6431994e-06 -9.8632857e-07 -0.0065445666 0 13670400 -0.0065445774 -0.0065445774 -4.0519625e-06 -2.7787396e-06 -8.4806388e-06 -8.9650902e-07 -0.0065445774 0 13670500 -0.0065445878 -0.0065445878 -3.9524593e-06 -2.7236999e-06 -8.3215394e-06 -8.1213864e-07 -0.0065445878 0 13670600 -0.0065445979 -0.0065445979 -3.856256e-06 -2.6700272e-06 -8.1658276e-06 -7.3291309e-07 -0.0065445979 0 13670700 -0.0065446076 -0.0065446076 -3.763219e-06 -2.6176811e-06 -8.0134313e-06 -6.5854467e-07 -0.0065446076 0 13670800 -0.0065446171 -0.0065446171 -3.6732214e-06 -2.5666228e-06 -7.8642799e-06 -5.8876148e-07 -0.0065446171 0 13670900 -0.0065446262 -0.0065446262 -3.5861417e-06 -2.5168145e-06 -7.7183043e-06 -5.2330642e-07 -0.0065446262 0 13671000 -0.006544635 -0.006544635 -3.5018645e-06 -2.4682202e-06 -7.5754368e-06 -4.619365e-07 -0.006544635 0 13671100 -0.0065446436 -0.0065446436 -3.4202794e-06 -2.420805e-06 -7.4356112e-06 -4.0442197e-07 -0.0065446436 0 13671200 -0.0065446519 -0.0065446519 -3.3412811e-06 -2.3745352e-06 -7.2987624e-06 -3.5054569e-07 -0.0065446519 0 13671300 -0.0065446599 -0.0065446599 -3.2647693e-06 -2.3293785e-06 -7.164827e-06 -3.0010234e-07 -0.0065446599 0 13671400 -0.0065446677 -0.0065446677 -3.190648e-06 -2.2853034e-06 -7.0337425e-06 -2.5289788e-07 -0.0065446677 0 13671500 -0.0065446752 -0.0065446752 -3.1188256e-06 -2.2422799e-06 -6.905448e-06 -2.0874882e-07 -0.0065446752 0 13671600 -0.0065446826 -0.0065446826 -3.0492146e-06 -2.2002785e-06 -6.7798837e-06 -1.6748173e-07 -0.0065446826 0 13671700 -0.0065446897 -0.0065446897 -2.9817316e-06 -2.1592712e-06 -6.6569908e-06 -1.2893266e-07 -0.0065446897 0 13671800 -0.0065446966 -0.0065446966 -2.9162965e-06 -2.1192307e-06 -6.5367121e-06 -9.2946645e-08 -0.0065446966 0 13671900 -0.0065447033 -0.0065447033 -2.8528329e-06 -2.0801304e-06 -6.4189912e-06 -5.937717e-08 -0.0065447033 0 13672000 -0.0065447098 -0.0065447098 -2.791268e-06 -2.041945e-06 -6.3037731e-06 -2.808575e-08 -0.0065447098 0 13672100 -0.0065447162 -0.0065447162 -2.7315316e-06 -2.0046498e-06 -6.1910037e-06 1.0585093e-09 -0.0065447162 0 13672200 -0.0065447224 -0.0065447224 -2.6735571e-06 -1.9682207e-06 -6.08063e-06 2.8179334e-08 -0.0065447224 0 13672300 -0.0065447284 -0.0065447284 -2.6172805e-06 -1.9326347e-06 -5.9726004e-06 5.3393666e-08 -0.0065447284 0 13672400 -0.0065447342 -0.0065447342 -2.5626404e-06 -1.8978694e-06 -5.8668639e-06 7.6812031e-08 -0.0065447342 0 13672500 -0.0065447399 -0.0065447399 -2.5095783e-06 -1.8639029e-06 -5.7633708e-06 9.8538912e-08 -0.0065447399 0 13672600 -0.0065447455 -0.0065447455 -2.4580379e-06 -1.8307143e-06 -5.6620724e-06 1.18673e-07 -0.0065447455 0 13672700 -0.0065447509 -0.0065447509 -2.4079655e-06 -1.7982832e-06 -5.5629208e-06 1.3730763e-07 -0.0065447509 0 13672800 -0.0065447561 -0.0065447561 -2.3593094e-06 -1.7665897e-06 -5.4658694e-06 1.5453094e-07 -0.0065447561 0 13672900 -0.0065447613 -0.0065447613 -2.3120202e-06 -1.7356147e-06 -5.3708722e-06 1.7042625e-07 -0.0065447613 0 13673000 -0.0065447663 -0.0065447663 -2.2660506e-06 -1.7053396e-06 -5.2778843e-06 1.8507226e-07 -0.0065447663 0 13673100 -0.0065447712 -0.0065447712 -2.221355e-06 -1.6757463e-06 -5.1868619e-06 1.9854334e-07 -0.0065447712 0 13673200 -0.0065447759 -0.0065447759 -2.1778898e-06 -1.6468172e-06 -5.0977618e-06 2.1090976e-07 -0.0065447759 0 13673300 -0.0065447806 -0.0065447806 -2.1356132e-06 -1.6185354e-06 -5.0105419e-06 2.2223786e-07 -0.0065447806 0 13673400 -0.0065447851 -0.0065447851 -2.0944849e-06 -1.5908844e-06 -4.9251608e-06 2.3259037e-07 -0.0065447851 0 13673500 -0.0065447896 -0.0065447896 -2.0544666e-06 -1.563848e-06 -4.8415782e-06 2.420265e-07 -0.0065447896 0 13673600 -0.0065447939 -0.0065447939 -2.015521e-06 -1.5374108e-06 -4.7597544e-06 2.5060217e-07 -0.0065447939 0 13673700 -0.0065447982 -0.0065447982 -1.9776127e-06 -1.5115576e-06 -4.6796506e-06 2.5837017e-07 -0.0065447982 0 13673800 -0.0065448023 -0.0065448023 -1.9407074e-06 -1.4862736e-06 -4.601229e-06 2.6538041e-07 -0.0065448023 0 13673900 -0.0065448064 -0.0065448064 -1.9047723e-06 -1.4615446e-06 -4.5244522e-06 2.7167995e-07 -0.0065448064 0 13674000 -0.0065448103 -0.0065448103 -1.8697759e-06 -1.4373568e-06 -4.4492841e-06 2.7731324e-07 -0.0065448103 0 13674100 -0.0065448142 -0.0065448142 -1.8356877e-06 -1.4136965e-06 -4.3756889e-06 2.8232224e-07 -0.0065448142 0 13674200 -0.006544818 -0.006544818 -1.8024786e-06 -1.3905507e-06 -4.3036318e-06 2.8674656e-07 -0.006544818 0 13674300 -0.0065448218 -0.0065448218 -1.7701206e-06 -1.3679066e-06 -4.2330786e-06 2.9062355e-07 -0.0065448218 0 13674400 -0.0065448254 -0.0065448254 -1.7385865e-06 -1.3457519e-06 -4.1639962e-06 2.9398852e-07 -0.0065448254 0 13674500 -0.006544829 -0.006544829 -1.7078504e-06 -1.3240744e-06 -4.0963516e-06 2.968747e-07 -0.006544829 0 13674600 -0.0065448325 -0.0065448325 -1.6778873e-06 -1.3028623e-06 -4.030113e-06 2.9931351e-07 -0.0065448325 0 13674700 -0.0065448359 -0.0065448359 -1.648673e-06 -1.2821044e-06 -3.9652491e-06 3.0133452e-07 -0.0065448359 0 13674800 -0.0065448393 -0.0065448393 -1.6201843e-06 -1.2617894e-06 -3.9017293e-06 3.0296567e-07 -0.0065448393 0 13674900 -0.0065448426 -0.0065448426 -1.592399e-06 -1.2419066e-06 -3.8395237e-06 3.0423328e-07 -0.0065448426 0 13675000 -0.0065448459 -0.0065448459 -1.5652954e-06 -1.2224454e-06 -3.7786029e-06 3.0516217e-07 -0.0065448459 0 13675100 -0.0065448491 -0.0065448491 -1.5388527e-06 -1.2033956e-06 -3.7189384e-06 3.057757e-07 -0.0065448491 0 13675200 -0.0065448522 -0.0065448522 -1.5130511e-06 -1.1847472e-06 -3.660502e-06 3.0609595e-07 -0.0065448522 0 13675300 -0.0065448553 -0.0065448553 -1.4878711e-06 -1.1664905e-06 -3.6032664e-06 3.0614366e-07 -0.0065448553 0 13675400 -0.0065448583 -0.0065448583 -1.4632941e-06 -1.1486161e-06 -3.5472047e-06 3.0593841e-07 -0.0065448583 0 13675500 -0.0065448612 -0.0065448612 -1.4393023e-06 -1.1311147e-06 -3.4922908e-06 3.0549858e-07 -0.0065448612 0 13675600 -0.0065448641 -0.0065448641 -1.4158783e-06 -1.1139775e-06 -3.438499e-06 3.0484157e-07 -0.0065448641 0 13675700 -0.006544867 -0.006544867 -1.3930054e-06 -1.0971956e-06 -3.3858041e-06 3.0398367e-07 -0.006544867 0 13675800 -0.0065448698 -0.0065448698 -1.3706674e-06 -1.0807607e-06 -3.3341818e-06 3.0294026e-07 -0.0065448698 0 13675900 -0.0065448726 -0.0065448726 -1.3488488e-06 -1.0646644e-06 -3.283608e-06 3.0172581e-07 -0.0065448726 0 13676000 -0.0065448753 -0.0065448753 -1.3275347e-06 -1.0488986e-06 -3.2340592e-06 3.0035387e-07 -0.0065448753 0 13676100 -0.006544878 -0.006544878 -1.3067103e-06 -1.0334556e-06 -3.1855126e-06 2.9883726e-07 -0.006544878 0 13676200 -0.0065448806 -0.0065448806 -1.2863618e-06 -1.0183276e-06 -3.1379457e-06 2.9718799e-07 -0.0065448806 0 13676300 -0.0065448832 -0.0065448832 -1.2664755e-06 -1.0035073e-06 -3.0913366e-06 2.9541736e-07 -0.0065448832 0 13676400 -0.0065448857 -0.0065448857 -1.2470384e-06 -9.8898726e-07 -3.0456639e-06 2.9353596e-07 -0.0065448857 0 13676500 -0.0065448882 -0.0065448882 -1.2280378e-06 -9.7476057e-07 -3.0009067e-06 2.9155374e-07 -0.0065448882 0 13676600 -0.0065448907 -0.0065448907 -1.2094616e-06 -9.6082029e-07 -2.9570445e-06 2.8948008e-07 -0.0065448907 0 13676700 -0.0065448931 -0.0065448931 -1.1912978e-06 -9.4715968e-07 -2.9140573e-06 2.8732373e-07 -0.0065448931 0 13676800 -0.0065448955 -0.0065448955 -1.1735349e-06 -9.3377222e-07 -2.8719255e-06 2.8509292e-07 -0.0065448955 0 13676900 -0.0065448979 -0.0065448979 -1.1561621e-06 -9.2065154e-07 -2.8306301e-06 2.8279537e-07 -0.0065448979 0 13677000 -0.0065449002 -0.0065449002 -1.1391685e-06 -9.077914e-07 -2.7901524e-06 2.8043829e-07 -0.0065449002 0 13677100 -0.0065449025 -0.0065449025 -1.1225438e-06 -8.9518576e-07 -2.750474e-06 2.7802846e-07 -0.0065449025 0 13677200 -0.0065449047 -0.0065449047 -1.1062779e-06 -8.8282871e-07 -2.7115772e-06 2.7557221e-07 -0.0065449047 0 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0 13678200 -0.0065449256 -0.0065449256 -9.6136637e-07 -7.7173298e-07 -2.3619519e-06 2.4958573e-07 -0.0065449256 0 13678300 -0.0065449276 -0.0065449276 -9.4847029e-07 -7.6176053e-07 -2.3305854e-06 2.4693507e-07 -0.0065449276 0 13678400 -0.0065449295 -0.0065449295 -9.3583475e-07 -7.5197637e-07 -2.2998158e-06 2.4428792e-07 -0.0065449295 0 13678500 -0.0065449314 -0.0065449314 -9.2345309e-07 -7.4237621e-07 -2.2696299e-06 2.416468e-07 -0.0065449314 0 13678600 -0.0065449332 -0.0065449332 -9.1131887e-07 -7.3295594e-07 -2.2400147e-06 2.3901401e-07 -0.0065449332 0 13678700 -0.0065449351 -0.0065449351 -8.9942583e-07 -7.237115e-07 -2.2109577e-06 2.3639169e-07 -0.0065449351 0 13678800 -0.0065449369 -0.0065449369 -8.877679e-07 -7.1463895e-07 -2.1824466e-06 2.3378182e-07 -0.0065449369 0 13678900 -0.0065449387 -0.0065449387 -8.7633917e-07 -7.0573443e-07 -2.1544693e-06 2.3118622e-07 -0.0065449387 0 13679000 -0.0065449405 -0.0065449405 -8.6513395e-07 -6.969942e-07 -2.1270142e-06 2.2860655e-07 -0.0065449405 0 13679100 -0.0065449422 -0.0065449422 -8.5414667e-07 -6.8841459e-07 -2.1000698e-06 2.2604434e-07 -0.0065449422 0 13679200 -0.006544944 -0.006544944 -8.4337195e-07 -6.7999204e-07 -2.0736248e-06 2.2350099e-07 -0.006544944 0 13679300 -0.0065449457 -0.0065449457 -8.3280454e-07 -6.7172304e-07 -2.0476684e-06 2.2097778e-07 -0.0065449457 0 13679400 -0.0065449474 -0.0065449474 -8.2243938e-07 -6.6360422e-07 -2.0221898e-06 2.1847586e-07 -0.0065449474 0 13679500 -0.006544949 -0.006544949 -8.1227152e-07 -6.5563223e-07 -1.9971786e-06 2.1599628e-07 -0.006544949 0 13679583 -0.0065449504 -0.0065449504 -8.039786e-07 -6.4912468e-07 -1.976767e-06 2.1395589e-07 -0.0065449504 0 Loop time of 43.8694 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654446332332 -0.00654495038726 -0.00654495040372 Force two-norm initial, final = 4.90489e-05 4.05653e-06 Force max component initial, final = 4.7327e-05 9.65414e-07 Final line search alpha, max atom move = 1 9.65414e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.174 | 39.174 | 39.174 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2634 | 1.2634 | 1.2634 | 0.0 | 2.88 Output | 0.040223 | 0.040223 | 0.040223 | 0.0 | 0.09 Modify | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.12 Other | | 3.341 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13679583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13679583 -0.0065489128 -0.0065489128 -0.0057854555 0.0011834057 0.00036661706 -0.018906389 -0.0065489128 0 13679600 -0.0065489297 -0.0065489297 -0.00051379136 0.0014472443 0.0010821635 -0.0040707819 -0.0065489297 0 13679700 -0.0065489473 -0.0065489473 -5.0424589e-06 -3.4340749e-07 -1.0322899e-05 -4.4610704e-06 -0.0065489473 0 13679800 -0.0065489634 -0.0065489634 -4.9090965e-06 -1.7896804e-06 -1.0277342e-05 -2.6602668e-06 -0.0065489634 0 13679900 -0.0065489789 -0.0065489789 -4.7830051e-06 -1.7530592e-06 -1.0088806e-05 -2.5071498e-06 -0.0065489789 0 13680000 -0.0065489939 -0.0065489939 -4.6613193e-06 -1.7153097e-06 -9.905588e-06 -2.3630603e-06 -0.0065489939 0 13680100 -0.0065490084 -0.0065490084 -4.5438512e-06 -1.6786869e-06 -9.7260988e-06 -2.226768e-06 -0.0065490084 0 13680200 -0.0065490224 -0.0065490224 -4.430424e-06 -1.6431531e-06 -9.5502588e-06 -2.0978601e-06 -0.0065490224 0 13680300 -0.006549036 -0.006549036 -4.320869e-06 -1.6086668e-06 -9.3779946e-06 -1.9759458e-06 -0.006549036 0 13680400 -0.0065490491 -0.0065490491 -4.2150261e-06 -1.5751886e-06 -9.2092344e-06 -1.8606552e-06 -0.0065490491 0 13680500 -0.0065490619 -0.0065490619 -4.1127423e-06 -1.5426808e-06 -9.043908e-06 -1.7516381e-06 -0.0065490619 0 13680600 -0.0065490742 -0.0065490742 -4.0138721e-06 -1.5111077e-06 -8.8819463e-06 -1.6485624e-06 -0.0065490742 0 13680700 -0.0065490861 -0.0065490861 -3.9182769e-06 -1.4804349e-06 -8.723282e-06 -1.5511139e-06 -0.0065490861 0 13680800 -0.0065490977 -0.0065490977 -3.8258244e-06 -1.4506297e-06 -8.5678487e-06 -1.4589948e-06 -0.0065490977 0 13680900 -0.0065491089 -0.0065491089 -3.7363884e-06 -1.421661e-06 -8.4155815e-06 -1.3719228e-06 -0.0065491089 0 13681000 -0.0065491198 -0.0065491198 -3.6498489e-06 -1.3934989e-06 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-2.793946e-06 1.9174562e-08 -0.0065497278 0 13688200 -0.0065497305 -0.0065497305 -1.0678234e-06 -4.6482981e-07 -2.7581435e-06 1.9503178e-08 -0.0065497305 0 13688300 -0.0065497332 -0.0065497332 -1.054179e-06 -4.592985e-07 -2.7230048e-06 1.9766142e-08 -0.0065497332 0 13688400 -0.0065497359 -0.0065497359 -1.0408053e-06 -4.5386825e-07 -2.6885158e-06 1.9968238e-08 -0.0065497359 0 13688500 -0.0065497386 -0.0065497386 -1.0276952e-06 -4.4853676e-07 -2.6546628e-06 2.0113932e-08 -0.0065497386 0 13688600 -0.0065497412 -0.0065497412 -1.0148421e-06 -4.4330177e-07 -2.621432e-06 2.0207457e-08 -0.0065497412 0 13688700 -0.0065497438 -0.0065497438 -1.0022395e-06 -4.3816107e-07 -2.5888103e-06 2.0252787e-08 -0.0065497438 0 13688800 -0.0065497464 -0.0065497464 -9.8988116e-07 -4.3311253e-07 -2.5567846e-06 2.0253685e-08 -0.0065497464 0 13688900 -0.0065497489 -0.0065497489 -9.7776094e-07 -4.2815408e-07 -2.5253424e-06 2.0213663e-08 -0.0065497489 0 13689000 -0.0065497515 -0.0065497515 -9.6587293e-07 -4.2328365e-07 -2.4944712e-06 2.0136055e-08 -0.0065497515 0 13689100 -0.0065497539 -0.0065497539 -9.5421138e-07 -4.184993e-07 -2.4641588e-06 2.002397e-08 -0.0065497539 0 13689200 -0.0065497564 -0.0065497564 -9.4277075e-07 -4.1379911e-07 -2.4343935e-06 1.9880336e-08 -0.0065497564 0 13689300 -0.0065497588 -0.0065497588 -9.315456e-07 -4.0918117e-07 -2.4051636e-06 1.9707938e-08 -0.0065497588 0 13689400 -0.0065497612 -0.0065497612 -9.2053068e-07 -4.0464368e-07 -2.3764577e-06 1.9509363e-08 -0.0065497612 0 13689500 -0.0065497636 -0.0065497636 -9.0972091e-07 -4.0018486e-07 -2.3482649e-06 1.9287016e-08 -0.0065497636 0 13689583 -0.0065497656 -0.0065497656 -9.0090103e-07 -3.9654253e-07 -2.3252466e-06 1.9086085e-08 -0.0065497656 0 Loop time of 44.0104 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654891282421 -0.00654976554462 -0.00654976556805 Force two-norm initial, final = 5.17939e-05 4.84043e-06 Force max component initial, final = 5.00222e-05 1.1589e-06 Final line search alpha, max atom move = 1 1.1589e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.796 | 39.796 | 39.796 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1086 | 1.1086 | 1.1086 | 0.0 | 2.52 Output | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 0.01 Modify | 0.067922 | 0.067922 | 0.067922 | 0.0 | 0.15 Other | | 3.035 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13689583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13689583 -0.0065539095 -0.0065539095 -0.005953828 0.00076224452 0.00064691496 -0.019270643 -0.0065539095 0 13689600 -0.0065539272 -0.0065539272 -0.00052653345 0.0013441924 0.0012250143 -0.004148807 -0.0065539272 0 13689700 -0.0065539471 -0.0065539471 -4.9683237e-06 1.0332807e-06 -1.0370106e-05 -5.5681453e-06 -0.0065539471 0 13689800 -0.0065539654 -0.0065539654 -4.8386388e-06 -1.6434135e-07 -1.0660683e-05 -3.6908916e-06 -0.0065539654 0 13689900 -0.0065539831 -0.0065539831 -4.7154583e-06 -1.5481108e-07 -1.0473271e-05 -3.5182932e-06 -0.0065539831 0 13690000 -0.0065540002 -0.0065540002 -4.5966178e-06 -1.4448329e-07 -1.0290201e-05 -3.355169e-06 -0.0065540002 0 13690100 -0.0065540169 -0.0065540169 -4.481932e-06 -1.3481365e-07 -1.0110723e-05 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-1.0968831e-06 -2.6054839e-08 -2.9830361e-06 -2.8155846e-07 -0.0065545999 0 13698200 -0.0065546033 -0.0065546033 -1.0836194e-06 -2.6302177e-08 -2.9462508e-06 -2.7830522e-07 -0.0065546033 0 13698300 -0.0065546068 -0.0065546068 -1.0706151e-06 -2.6543773e-08 -2.9101351e-06 -2.7516642e-07 -0.0065546068 0 13698400 -0.0065546102 -0.0065546102 -1.0578636e-06 -2.67795e-08 -2.874675e-06 -2.721362e-07 -0.0065546102 0 13698500 -0.0065546135 -0.0065546135 -1.0453584e-06 -2.7009275e-08 -2.8398568e-06 -2.6920902e-07 -0.0065546135 0 13698600 -0.0065546168 -0.0065546168 -1.0330932e-06 -2.7232996e-08 -2.8056671e-06 -2.6637959e-07 -0.0065546168 0 13698700 -0.0065546201 -0.0065546201 -1.021062e-06 -2.7450607e-08 -2.7720926e-06 -2.6364292e-07 -0.0065546201 0 13698800 -0.0065546234 -0.0065546234 -1.009259e-06 -2.7662044e-08 -2.7391205e-06 -2.6099429e-07 -0.0065546234 0 13698900 -0.0065546266 -0.0065546266 -9.9767826e-07 -2.786729e-08 -2.7067383e-06 -2.5842919e-07 -0.0065546266 0 13699000 -0.0065546298 -0.0065546298 -9.8631442e-07 -2.8066301e-08 -2.6749336e-06 -2.5594337e-07 -0.0065546298 0 13699100 -0.0065546329 -0.0065546329 -9.7516206e-07 -2.8259054e-08 -2.6436944e-06 -2.5353279e-07 -0.0065546329 0 13699200 -0.0065546361 -0.0065546361 -9.6421597e-07 -2.8445545e-08 -2.6130088e-06 -2.511936e-07 -0.0065546361 0 13699300 -0.0065546391 -0.0065546391 -9.534711e-07 -2.8625775e-08 -2.5828653e-06 -2.489222e-07 -0.0065546391 0 13699400 -0.0065546422 -0.0065546422 -9.4292254e-07 -2.8799768e-08 -2.5532527e-06 -2.4671514e-07 -0.0065546422 0 13699500 -0.0065546452 -0.0065546452 -9.3256555e-07 -2.8967544e-08 -2.5241599e-06 -2.4456916e-07 -0.0065546452 0 13699583 -0.0065546477 -0.0065546477 -9.2411139e-07 -2.910208e-08 -2.5003999e-06 -2.4283215e-07 -0.0065546477 0 Loop time of 44.1427 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655390945243 -0.00655464769549 -0.00655464772537 Force two-norm initial, final = 5.28773e-05 5.46635e-06 Force max component initial, final = 5.09585e-05 1.29563e-06 Final line search alpha, max atom move = 1 1.29563e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.626 | 39.626 | 39.626 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1057 | 1.1057 | 1.1057 | 0.0 | 2.50 Output | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.05 Modify | 0.088279 | 0.088279 | 0.088279 | 0.0 | 0.20 Other | | 3.299 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13699583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13699583 -0.0065586716 -0.0065586716 -0.0056782937 0.00029186978 0.001324923 -0.018651674 -0.0065586716 0 13699600 -0.0065586886 -0.0065586886 -0.00050000338 0.0011215852 0.0014176656 -0.0040392609 -0.0065586886 0 13699700 -0.006558709 -0.006558709 -4.4925028e-06 2.1103588e-06 -9.4035836e-06 -6.1842835e-06 -0.006558709 0 13699800 -0.0065587279 -0.0065587279 -4.3767181e-06 1.4448917e-06 -1.0246591e-05 -4.3284547e-06 -0.0065587279 0 13699900 -0.0065587462 -0.0065587462 -4.2660342e-06 1.4291102e-06 -1.007175e-05 -4.1554627e-06 -0.0065587462 0 13700000 -0.006558764 -0.006558764 -4.1593113e-06 1.4130909e-06 -9.8995298e-06 -3.9914949e-06 -0.006558764 0 13700100 -0.0065587812 -0.0065587812 -4.0563796e-06 1.3968719e-06 -9.7306503e-06 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-0.0065594566 -0.0065594566 -9.4122058e-07 3.8106195e-07 -2.6473874e-06 -5.5733624e-07 -0.0065594566 0 13709200 -0.0065594603 -0.0065594603 -9.3144913e-07 3.7610754e-07 -2.617824e-06 -5.526309e-07 -0.0065594603 0 13709300 -0.006559464 -0.006559464 -9.2185226e-07 3.7124311e-07 -2.5887751e-06 -5.4802476e-07 -0.006559464 0 13709400 -0.0065594676 -0.0065594676 -9.124257e-07 3.6646699e-07 -2.5602302e-06 -5.4351389e-07 -0.0065594676 0 13709500 -0.0065594712 -0.0065594712 -9.0316531e-07 3.6177748e-07 -2.5321788e-06 -5.3909457e-07 -0.0065594712 0 13709583 -0.0065594741 -0.0065594741 -8.9560249e-07 3.5794977e-07 -2.5092638e-06 -5.3549347e-07 -0.0065594741 0 Loop time of 43.989 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655867159809 -0.00655947408774 -0.00655947412321 Force two-norm initial, final = 5.13872e-05 5.95568e-06 Force max component initial, final = 4.92958e-05 1.39024e-06 Final line search alpha, max atom move = 1 1.39024e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0722 | 1.0722 | 1.0722 | 0.0 | 2.44 Output | 0.019693 | 0.019693 | 0.019693 | 0.0 | 0.04 Modify | 0.03125 | 0.03125 | 0.03125 | 0.0 | 0.07 Other | | 3.341 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13709583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13709583 -0.0065633628 -0.0065633628 -0.0054083737 -0.00073133883 0.0016244995 -0.017118282 -0.0065633628 0 13709600 -0.0065633775 -0.0065633775 -0.00047332351 0.00073536674 0.0015206405 -0.0036759777 -0.0065633775 0 13709700 -0.0065633966 -0.0065633966 -3.7360297e-06 2.5164588e-06 -7.5822082e-06 -6.1423398e-06 -0.0065633966 0 13709800 -0.0065634145 -0.0065634145 -3.6414492e-06 2.5845631e-06 -9.0509157e-06 -4.457995e-06 -0.0065634145 0 13709900 -0.0065634318 -0.0065634318 -3.5502519e-06 2.5509754e-06 -8.8994006e-06 -4.3023306e-06 -0.0065634318 0 13710000 -0.0065634487 -0.0065634487 -3.4623905e-06 2.5156439e-06 -8.7483434e-06 -4.1544719e-06 -0.0065634487 0 13710100 -0.0065634651 -0.0065634651 -3.3777212e-06 2.4805015e-06 -8.6002577e-06 -4.0134074e-06 -0.0065634651 0 13710200 -0.006563481 -0.006563481 -3.2961058e-06 2.4455772e-06 -8.4550903e-06 -3.8788042e-06 -0.006563481 0 13710300 -0.0065634965 -0.0065634965 -3.2174127e-06 2.4108916e-06 -8.3127836e-06 -3.7503461e-06 -0.0065634965 0 13710400 -0.0065635116 -0.0065635116 -3.1415165e-06 2.376464e-06 -8.1732808e-06 -3.6277328e-06 -0.0065635116 0 13710500 -0.0065635263 -0.0065635263 -3.068298e-06 2.3423119e-06 -8.0365266e-06 -3.5106793e-06 -0.0065635263 0 13710600 -0.0065635406 -0.0065635406 -2.9976433e-06 2.3084513e-06 -7.9024665e-06 -3.3989148e-06 -0.0065635406 0 13710700 -0.0065635546 -0.0065635546 -2.9294442e-06 2.2748967e-06 -7.7710474e-06 -3.2921819e-06 -0.0065635546 0 13710800 -0.0065635681 -0.0065635681 -2.8635974e-06 2.2416614e-06 -7.6422172e-06 -3.1902365e-06 -0.0065635681 0 13710900 -0.0065635814 -0.0065635814 -2.8000046e-06 2.2087574e-06 -7.5159247e-06 -3.0928464e-06 -0.0065635814 0 13711000 -0.0065635943 -0.0065635943 -2.7385719e-06 2.1761953e-06 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0 13719100 -0.006564147 -0.006564147 -8.5039207e-07 6.8312604e-07 -2.4154951e-06 -8.1880719e-07 -0.006564147 0 13719200 -0.006564151 -0.006564151 -8.4240597e-07 6.7492938e-07 -2.389618e-06 -8.1252933e-07 -0.006564151 0 13719300 -0.006564155 -0.006564155 -8.3455706e-07 6.6687887e-07 -2.3641868e-06 -8.0636326e-07 -0.006564155 0 13719400 -0.006564159 -0.006564159 -8.2684195e-07 6.5897164e-07 -2.3391923e-06 -8.0030519e-07 -0.006564159 0 13719500 -0.0065641629 -0.0065641629 -8.1925742e-07 6.5120485e-07 -2.3146256e-06 -7.9435154e-07 -0.0065641629 0 13719583 -0.0065641661 -0.0065641661 -8.1305914e-07 6.448631e-07 -2.2945537e-06 -7.8948681e-07 -0.0065641661 0 Loop time of 43.8359 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656336281556 -0.00656416610172 -0.00656416614055 Force two-norm initial, final = 4.74721e-05 6.23136e-06 Force max component initial, final = 4.52207e-05 1.42498e-06 Final line search alpha, max atom move = 1 1.42498e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.826 | 39.826 | 39.826 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0115 | 1.0115 | 1.0115 | 0.0 | 2.31 Output | 0.0034575 | 0.0034575 | 0.0034575 | 0.0 | 0.01 Modify | 0.092539 | 0.092539 | 0.092539 | 0.0 | 0.21 Other | | 2.902 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13719583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13719583 -0.006567495 -0.006567495 -0.0045646029 -0.0017686653 0.0023595963 -0.01428474 -0.006567495 0 13719600 -0.0065675059 -0.0065675059 -0.00039724835 0.00020863721 0.0016587529 -0.0030591351 -0.0065675059 0 13719700 -0.0065675216 -0.0065675216 -2.7331442e-06 1.6690141e-06 -4.6021421e-06 -5.2663045e-06 -0.0065675216 0 13719800 -0.0065675364 -0.0065675364 -2.6673377e-06 2.8116242e-06 -6.9232832e-06 -3.8903541e-06 -0.0065675364 0 13719900 -0.0065675507 -0.0065675507 -2.6028299e-06 2.774042e-06 -6.8097426e-06 -3.7727889e-06 -0.0065675507 0 13720000 -0.0065675646 -0.0065675646 -2.5407334e-06 2.7322861e-06 -6.6935557e-06 -3.6609307e-06 -0.0065675646 0 13720100 -0.0065675783 -0.0065675783 -2.4809447e-06 2.6909778e-06 -6.5797516e-06 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1.1819605e-06 -2.9015029e-06 -1.3013477e-06 -0.0065680246 0 13725600 -0.00656803 -0.00656803 -9.9541212e-07 1.1653843e-06 -2.8640622e-06 -1.2875585e-06 -0.00656803 0 13725700 -0.0065680353 -0.0065680353 -9.8411872e-07 1.1491159e-06 -2.8273368e-06 -1.2741353e-06 -0.0065680353 0 13725800 -0.0065680406 -0.0065680406 -9.7307498e-07 1.1331498e-06 -2.7913115e-06 -1.2610633e-06 -0.0065680406 0 13725900 -0.0065680459 -0.0065680459 -9.6227299e-07 1.1174804e-06 -2.7559712e-06 -1.2483282e-06 -0.0065680459 0 13726000 -0.006568051 -0.006568051 -9.5170522e-07 1.1021022e-06 -2.7213012e-06 -1.2359167e-06 -0.006568051 0 13726100 -0.0065680562 -0.0065680562 -9.4136435e-07 1.08701e-06 -2.6872871e-06 -1.2238159e-06 -0.0065680562 0 13726200 -0.0065680613 -0.0065680613 -9.3124338e-07 1.0721983e-06 -2.653915e-06 -1.2120134e-06 -0.0065680613 0 13726300 -0.0065680663 -0.0065680663 -9.2133557e-07 1.0576619e-06 -2.6211711e-06 -1.2004976e-06 -0.0065680663 0 13726400 -0.0065680713 -0.0065680713 -9.1163444e-07 1.0433957e-06 -2.5890418e-06 -1.1892572e-06 -0.0065680713 0 13726500 -0.0065680762 -0.0065680762 -9.0213373e-07 1.0293945e-06 -2.5575141e-06 -1.1782816e-06 -0.0065680762 0 13726600 -0.0065680811 -0.0065680811 -8.9282745e-07 1.0156533e-06 -2.526575e-06 -1.1675606e-06 -0.0065680811 0 13726700 -0.0065680859 -0.0065680859 -8.837098e-07 1.0021672e-06 -2.4962121e-06 -1.1570845e-06 -0.0065680859 0 13726800 -0.0065680907 -0.0065680907 -8.7477522e-07 9.8893124e-07 -2.4664129e-06 -1.146844e-06 -0.0065680907 0 13726900 -0.0065680955 -0.0065680955 -8.6601834e-07 9.7594067e-07 -2.4371654e-06 -1.1368303e-06 -0.0065680955 0 13727000 -0.0065681002 -0.0065681002 -8.5743398e-07 9.6319072e-07 -2.4084578e-06 -1.1270348e-06 -0.0065681002 0 13727100 -0.0065681049 -0.0065681049 -8.4901716e-07 9.5067676e-07 -2.3802787e-06 -1.1174495e-06 -0.0065681049 0 13727200 -0.0065681095 -0.0065681095 -8.4076308e-07 9.383942e-07 -2.3526167e-06 -1.1080667e-06 -0.0065681095 0 13727300 -0.0065681141 -0.0065681141 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-0.0065681538 -7.6623096e-07 8.2733918e-07 -2.1021307e-06 -1.0239013e-06 -0.0065681538 0 13728300 -0.006568158 -0.006568158 -7.5949462e-07 8.1732037e-07 -2.0794806e-06 -1.0163236e-06 -0.006568158 0 13728400 -0.0065681622 -0.0065681622 -7.5287501e-07 8.0748364e-07 -2.0572303e-06 -1.0088783e-06 -0.0065681622 0 13728500 -0.0065681664 -0.0065681664 -7.463691e-07 7.9782533e-07 -2.0353714e-06 -1.0015612e-06 -0.0065681664 0 13728600 -0.0065681705 -0.0065681705 -7.3997394e-07 7.8834186e-07 -2.0138955e-06 -9.9436816e-07 -0.0065681705 0 13728700 -0.0065681746 -0.0065681746 -7.3368669e-07 7.7902973e-07 -1.9927947e-06 -9.8729512e-07 -0.0065681746 0 13728800 -0.0065681787 -0.0065681787 -7.2750462e-07 7.6988549e-07 -1.972061e-06 -9.8033833e-07 -0.0065681787 0 13728900 -0.0065681827 -0.0065681827 -7.2142507e-07 7.6090575e-07 -1.9516868e-06 -9.7349416e-07 -0.0065681827 0 13729000 -0.0065681868 -0.0065681868 -7.1544546e-07 7.5208718e-07 -1.9316645e-06 -9.667591e-07 -0.0065681868 0 13729100 -0.0065681907 -0.0065681907 -7.0956332e-07 7.4342655e-07 -1.9119867e-06 -9.6012982e-07 -0.0065681907 0 13729200 -0.0065681947 -0.0065681947 -7.0377624e-07 7.3492066e-07 -1.8926462e-06 -9.5360312e-07 -0.0065681947 0 13729300 -0.0065681986 -0.0065681986 -6.9808188e-07 7.2656636e-07 -1.8736361e-06 -9.4717593e-07 -0.0065681986 0 13729400 -0.0065682025 -0.0065682025 -6.9247798e-07 7.1836063e-07 -1.8549493e-06 -9.4084527e-07 -0.0065682025 0 13729500 -0.0065682064 -0.0065682064 -6.8696238e-07 7.1030041e-07 -1.8365792e-06 -9.3460836e-07 -0.0065682064 0 13729583 -0.0065682096 -0.0065682096 -6.8244996e-07 7.0371884e-07 -1.8215678e-06 -9.2950096e-07 -0.0065682096 0 Loop time of 43.982 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656749504408 -0.00656820956005 -0.00656820959842 Force two-norm initial, final = 4.04559e-05 6.19387e-06 Force max component initial, final = 3.77182e-05 1.37514e-06 Final line search alpha, max atom move = 1 1.37514e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.486 | 39.486 | 39.486 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0292 | 1.0292 | 1.0292 | 0.0 | 2.34 Output | 0.019885 | 0.019885 | 0.019885 | 0.0 | 0.05 Modify | 0.08813 | 0.08813 | 0.08813 | 0.0 | 0.20 Other | | 3.359 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13729583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13729583 -0.0065704364 -0.0065704364 -0.0029919339 -0.0026577576 0.0033805962 -0.0096986402 -0.0065704364 0 13729600 -0.0065704428 -0.0065704428 -0.00025927209 -0.00042955984 0.0017467217 -0.0020949781 -0.0065704428 0 13729700 -0.0065704533 -0.0065704533 -1.6715933e-06 -4.3740515e-07 -9.4748017e-07 -3.6298945e-06 -0.0065704533 0 13729800 -0.0065704633 -0.0065704633 -1.6367418e-06 1.9902114e-06 -4.179714e-06 -2.7207227e-06 -0.0065704633 0 13729900 -0.006570473 -0.006570473 -1.6011612e-06 1.9655426e-06 -4.1153565e-06 -2.6536696e-06 -0.006570473 0 13730000 -0.0065704824 -0.0065704824 -1.5669225e-06 1.9336211e-06 -4.0446451e-06 -2.5897436e-06 -0.0065704824 0 13730100 -0.0065704917 -0.0065704917 -1.53397e-06 1.9021576e-06 -3.9754775e-06 -2.5285902e-06 -0.0065704917 0 13730200 -0.0065705008 -0.0065705008 -1.5022449e-06 1.8711745e-06 -3.9078374e-06 -2.4700719e-06 -0.0065705008 0 13730300 -0.0065705097 -0.0065705097 -1.4716913e-06 1.8406719e-06 -3.841688e-06 -2.4140576e-06 -0.0065705097 0 13730400 -0.0065705184 -0.0065705184 -1.4422559e-06 1.8106494e-06 -3.7769938e-06 -2.3604233e-06 -0.0065705184 0 13730500 -0.0065705269 -0.0065705269 -1.4138884e-06 1.7811061e-06 -3.7137198e-06 -2.3090513e-06 -0.0065705269 0 13730600 -0.0065705353 -0.0065705353 -1.3865407e-06 1.7520403e-06 -3.6518323e-06 -2.2598301e-06 -0.0065705353 0 13730700 -0.0065705435 -0.0065705435 -1.3601673e-06 1.7234501e-06 -3.5912982e-06 -2.2126538e-06 -0.0065705435 0 13730800 -0.0065705515 -0.0065705515 -1.3347247e-06 1.6953332e-06 -3.5320852e-06 -2.1674221e-06 -0.0065705515 0 13730900 -0.0065705594 -0.0065705594 -1.3101719e-06 1.6676866e-06 -3.4741622e-06 -2.12404e-06 -0.0065705594 0 13731000 -0.0065705672 -0.0065705672 -1.2864695e-06 1.6405073e-06 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1.2261038e-06 -2.5822774e-06 -1.5546363e-06 -0.006570687 0 13732900 -0.0065706927 -0.0065706927 -9.5732642e-07 1.2069043e-06 -2.5446437e-06 -1.5342398e-06 -0.0065706927 0 13733000 -0.0065706985 -0.0065706985 -9.4474643e-07 1.188069e-06 -2.5077949e-06 -1.5145133e-06 -0.0065706985 0 13733100 -0.0065707041 -0.0065707041 -9.3251578e-07 1.169592e-06 -2.4717128e-06 -1.4954266e-06 -0.0065707041 0 13733200 -0.0065707097 -0.0065707097 -9.2062096e-07 1.1514675e-06 -2.4363796e-06 -1.4769508e-06 -0.0065707097 0 13733300 -0.0065707152 -0.0065707152 -9.0904904e-07 1.1336894e-06 -2.401778e-06 -1.4590586e-06 -0.0065707152 0 13733400 -0.0065707206 -0.0065707206 -8.9778768e-07 1.1162521e-06 -2.3678912e-06 -1.4417239e-06 -0.0065707206 0 13733500 -0.006570726 -0.006570726 -8.8682509e-07 1.0991496e-06 -2.3347027e-06 -1.4249222e-06 -0.006570726 0 13733600 -0.0065707313 -0.0065707313 -8.7615003e-07 1.0823761e-06 -2.3021964e-06 -1.4086298e-06 -0.0065707313 0 13733700 -0.0065707366 -0.0065707366 -8.6575172e-07 1.0659259e-06 -2.2703566e-06 -1.3928244e-06 -0.0065707366 0 13733800 -0.0065707418 -0.0065707418 -8.5561989e-07 1.0497932e-06 -2.2391681e-06 -1.3774848e-06 -0.0065707418 0 13733900 -0.0065707469 -0.0065707469 -8.4574471e-07 1.0339724e-06 -2.2086157e-06 -1.3625908e-06 -0.0065707469 0 13734000 -0.006570752 -0.006570752 -8.3611679e-07 1.0184577e-06 -2.178685e-06 -1.3481231e-06 -0.006570752 0 13734100 -0.0065707571 -0.0065707571 -8.2672714e-07 1.0032437e-06 -2.1493617e-06 -1.3340634e-06 -0.0065707571 0 13734200 -0.0065707621 -0.0065707621 -8.1756715e-07 9.8832479e-07 -2.1206318e-06 -1.3203944e-06 -0.0065707621 0 13734300 -0.006570767 -0.006570767 -8.0862862e-07 9.7369547e-07 -2.0924818e-06 -1.3070995e-06 -0.006570767 0 13734400 -0.0065707719 -0.0065707719 -7.9990366e-07 9.5935037e-07 -2.0648984e-06 -1.2941629e-06 -0.0065707719 0 13734500 -0.0065707767 -0.0065707767 -7.9138476e-07 9.4528411e-07 -2.0378687e-06 -1.2815697e-06 -0.0065707767 0 13734600 -0.0065707815 -0.0065707815 -7.8306469e-07 9.3149141e-07 -2.01138e-06 -1.2693055e-06 -0.0065707815 0 13734700 -0.0065707863 -0.0065707863 -7.7493656e-07 9.1796705e-07 -1.98542e-06 -1.2573568e-06 -0.0065707863 0 13734800 -0.006570791 -0.006570791 -7.6699374e-07 9.0470588e-07 -1.9599766e-06 -1.2457105e-06 -0.006570791 0 13734900 -0.0065707956 -0.0065707956 -7.5922992e-07 8.917028e-07 -1.935038e-06 -1.2343546e-06 -0.0065707956 0 13735000 -0.0065708002 -0.0065708002 -7.5163902e-07 8.789528e-07 -1.9105928e-06 -1.223277e-06 -0.0065708002 0 13735100 -0.0065708048 -0.0065708048 -7.4421522e-07 8.6645094e-07 -1.8866298e-06 -1.2124668e-06 -0.0065708048 0 13735200 -0.0065708093 -0.0065708093 -7.3695295e-07 8.5419233e-07 -1.863138e-06 -1.2019131e-06 -0.0065708093 0 13735300 -0.0065708138 -0.0065708138 -7.2984686e-07 8.4217218e-07 -1.8401068e-06 -1.191606e-06 -0.0065708138 0 13735400 -0.0065708183 -0.0065708183 -7.2289182e-07 8.3038576e-07 -1.8175256e-06 -1.1815356e-06 -0.0065708183 0 13735500 -0.0065708227 -0.0065708227 -7.1608293e-07 8.1882842e-07 -1.7953843e-06 -1.1716929e-06 -0.0065708227 0 13735600 -0.0065708271 -0.0065708271 -7.0941545e-07 8.0749556e-07 -1.773673e-06 -1.1620689e-06 -0.0065708271 0 13735700 -0.0065708314 -0.0065708314 -7.0288486e-07 7.9638267e-07 -1.752382e-06 -1.1526553e-06 -0.0065708314 0 13735800 -0.0065708357 -0.0065708357 -6.9648681e-07 7.8548535e-07 -1.7315017e-06 -1.1434441e-06 -0.0065708357 0 13735900 -0.00657084 -0.00657084 -6.9021713e-07 7.7479921e-07 -1.7110229e-06 -1.1344277e-06 -0.00657084 0 13736000 -0.0065708442 -0.0065708442 -6.8407181e-07 7.6431997e-07 -1.6909366e-06 -1.1255988e-06 -0.0065708442 0 13736100 -0.0065708484 -0.0065708484 -6.78047e-07 7.5404341e-07 -1.6712339e-06 -1.1169505e-06 -0.0065708484 0 13736200 -0.0065708526 -0.0065708526 -6.7213899e-07 7.439654e-07 -1.6519062e-06 -1.1084762e-06 -0.0065708526 0 13736300 -0.0065708567 -0.0065708567 -6.6634425e-07 7.3408187e-07 -1.6329452e-06 -1.1001694e-06 -0.0065708567 0 13736400 -0.0065708608 -0.0065708608 -6.6065933e-07 7.2438883e-07 -1.6143425e-06 -1.0920243e-06 -0.0065708608 0 13736500 -0.0065708649 -0.0065708649 -6.5508098e-07 7.1488234e-07 -1.5960903e-06 -1.084035e-06 -0.0065708649 0 13736600 -0.006570869 -0.006570869 -6.49606e-07 7.0555856e-07 -1.5781805e-06 -1.076196e-06 -0.006570869 0 13736700 -0.006570873 -0.006570873 -6.4423138e-07 6.9641372e-07 -1.5606057e-06 -1.0685021e-06 -0.006570873 0 13736800 -0.006570877 -0.006570877 -6.3895418e-07 6.874441e-07 -1.5433583e-06 -1.0609483e-06 -0.006570877 0 13736900 -0.0065708809 -0.0065708809 -6.3377158e-07 6.7864606e-07 -1.5264311e-06 -1.0535297e-06 -0.0065708809 0 13737000 -0.0065708848 -0.0065708848 -6.2868088e-07 6.7001602e-07 -1.5098169e-06 -1.0462418e-06 -0.0065708848 0 13737100 -0.0065708887 -0.0065708887 -6.2367947e-07 6.6155049e-07 -1.4935088e-06 -1.0390801e-06 -0.0065708887 0 13737200 -0.0065708926 -0.0065708926 -6.1876483e-07 6.5324603e-07 -1.4775e-06 -1.0320405e-06 -0.0065708926 0 13737300 -0.0065708965 -0.0065708965 -6.1393453e-07 6.4509928e-07 -1.4617838e-06 -1.025119e-06 -0.0065708965 0 13737400 -0.0065709003 -0.0065709003 -6.0918626e-07 6.3710692e-07 -1.4463539e-06 -1.0183118e-06 -0.0065709003 0 13737500 -0.0065709041 -0.0065709041 -6.0451775e-07 6.2926572e-07 -1.4312038e-06 -1.0116151e-06 -0.0065709041 0 13737600 -0.0065709078 -0.0065709078 -5.9992683e-07 6.215725e-07 -1.4163275e-06 -1.0050255e-06 -0.0065709078 0 13737700 -0.0065709116 -0.0065709116 -5.9541143e-07 6.1402415e-07 -1.4017188e-06 -9.9853961e-07 -0.0065709116 0 13737800 -0.0065709153 -0.0065709153 -5.9096952e-07 6.0661764e-07 -1.387372e-06 -9.9215417e-07 -0.0065709153 0 13737900 -0.006570919 -0.006570919 -5.8659914e-07 5.9934997e-07 -1.3732813e-06 -9.8586611e-07 -0.006570919 0 13738000 -0.0065709226 -0.0065709226 -5.8229844e-07 5.922182e-07 -1.359441e-06 -9.7967251e-07 -0.0065709226 0 13738100 -0.0065709263 -0.0065709263 -5.7806559e-07 5.8521949e-07 -1.3458457e-06 -9.7357052e-07 -0.0065709263 0 13738200 -0.0065709299 -0.0065709299 -5.7389883e-07 5.7835101e-07 -1.3324901e-06 -9.6755743e-07 -0.0065709299 0 13738300 -0.0065709335 -0.0065709335 -5.697965e-07 5.7161001e-07 -1.3193689e-06 -9.6163064e-07 -0.0065709335 0 13738400 -0.006570937 -0.006570937 -5.6575695e-07 5.6499382e-07 -1.306477e-06 -9.5578765e-07 -0.006570937 0 13738500 -0.0065709406 -0.0065709406 -5.6177858e-07 5.5849979e-07 -1.2938095e-06 -9.5002606e-07 -0.0065709406 0 13738600 -0.0065709441 -0.0065709441 -5.5785991e-07 5.5212532e-07 -1.2813614e-06 -9.4434361e-07 -0.0065709441 0 13738700 -0.0065709476 -0.0065709476 -5.5399943e-07 5.4586791e-07 -1.2691281e-06 -9.3873807e-07 -0.0065709476 0 13738800 -0.0065709511 -0.0065709511 -5.5019574e-07 5.3972507e-07 -1.2571049e-06 -9.3320734e-07 -0.0065709511 0 13738900 -0.0065709546 -0.0065709546 -5.4644745e-07 5.3369437e-07 -1.2452873e-06 -9.2774939e-07 -0.0065709546 0 13739000 -0.006570958 -0.006570958 -5.4275323e-07 5.2777345e-07 -1.2336709e-06 -9.2236226e-07 -0.006570958 0 13739100 -0.0065709614 -0.0065709614 -5.3911179e-07 5.2195999e-07 -1.2222513e-06 -9.1704409e-07 -0.0065709614 0 13739200 -0.0065709648 -0.0065709648 -5.3552189e-07 5.1625171e-07 -1.2110243e-06 -9.1179307e-07 -0.0065709648 0 13739300 -0.0065709682 -0.0065709682 -5.3198229e-07 5.106464e-07 -1.1999858e-06 -9.0660748e-07 -0.0065709682 0 13739400 -0.0065709716 -0.0065709716 -5.2849186e-07 5.0514186e-07 -1.1891318e-06 -9.0148565e-07 -0.0065709716 0 13739500 -0.0065709749 -0.0065709749 -5.2504945e-07 4.9973599e-07 -1.1784584e-06 -8.9642599e-07 -0.0065709749 0 13739583 -0.0065709777 -0.0065709777 -5.2222793e-07 4.9532254e-07 -1.1697338e-06 -8.9227257e-07 -0.0065709777 0 Loop time of 44.0852 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657043642215 -0.00657097762933 -0.00657097766246 Force two-norm initial, final = 2.97864e-05 5.75579e-06 Force max component initial, final = 2.55993e-05 1.2137e-06 Final line search alpha, max atom move = 1 1.2137e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1346 | 1.1346 | 1.1346 | 0.0 | 2.57 Output | 0.044251 | 0.044251 | 0.044251 | 0.0 | 0.10 Modify | 0.071836 | 0.071836 | 0.071836 | 0.0 | 0.16 Other | | 3.261 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13739583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13739583 -0.0065723148 -0.0065723148 -0.0018113911 -0.0039647925 0.0040251543 -0.0054945351 -0.0065723148 0 13739600 -0.0065723186 -0.0065723186 -0.00015647241 -0.0011125316 0.0018049915 -0.0011618771 -0.0065723186 0 13739700 -0.0065723246 -0.0065723246 -8.6889608e-07 -3.0768303e-06 2.4547402e-06 -1.9845981e-06 -0.0065723246 0 13739800 -0.0065723301 -0.0065723301 -8.5776908e-07 6.7360343e-07 -1.7223858e-06 -1.5245249e-06 -0.0065723301 0 13739900 -0.0065723355 -0.0065723355 -8.4433931e-07 6.7245059e-07 -1.7051758e-06 -1.5002928e-06 -0.0065723355 0 13740000 -0.0065723409 -0.0065723409 -8.3136953e-07 6.6057359e-07 -1.6776353e-06 -1.4770469e-06 -0.0065723409 0 13740100 -0.0065723462 -0.0065723462 -8.1884632e-07 6.4888241e-07 -1.6507081e-06 -1.4547133e-06 -0.0065723462 0 13740200 -0.0065723514 -0.0065723514 -8.0674935e-07 6.3740558e-07 -1.6244071e-06 -1.4332465e-06 -0.0065723514 0 13740300 -0.0065723566 -0.0065723566 -7.950593e-07 6.2614113e-07 -1.5987158e-06 -1.4126033e-06 -0.0065723566 0 13740400 -0.0065723616 -0.0065723616 -7.8375784e-07 6.150869e-07 -1.573618e-06 -1.3927425e-06 -0.0065723616 0 13740500 -0.0065723666 -0.0065723666 -7.7282756e-07 6.0424057e-07 -1.5490981e-06 -1.3736252e-06 -0.0065723666 0 13740600 -0.0065723716 -0.0065723716 -7.6225191e-07 5.9359976e-07 -1.5251408e-06 -1.3552147e-06 -0.0065723716 0 13740700 -0.0065723764 -0.0065723764 -7.520152e-07 5.8316199e-07 -1.5017315e-06 -1.3374761e-06 -0.0065723764 0 13740800 -0.0065723812 -0.0065723812 -7.4210252e-07 5.7292468e-07 -1.4788558e-06 -1.3203764e-06 -0.0065723812 0 13740900 -0.006572386 -0.006572386 -7.3249967e-07 5.6288522e-07 -1.4564998e-06 -1.3038844e-06 -0.006572386 0 13741000 -0.0065723907 -0.0065723907 -7.231932e-07 5.5304088e-07 -1.4346499e-06 -1.2879706e-06 -0.0065723907 0 13741100 -0.0065723953 -0.0065723953 -7.141703e-07 5.4338892e-07 -1.4132931e-06 -1.2726068e-06 -0.0065723953 0 13741200 -0.0065723999 -0.0065723999 -7.054188e-07 5.3392659e-07 -1.3924165e-06 -1.2577665e-06 -0.0065723999 0 13741300 -0.0065724044 -0.0065724044 -6.9692714e-07 5.2465101e-07 -1.3720078e-06 -1.2434246e-06 -0.0065724044 0 13741400 -0.0065724089 -0.0065724089 -6.8868429e-07 5.1555935e-07 -1.352055e-06 -1.2295572e-06 -0.0065724089 0 13741500 -0.0065724133 -0.0065724133 -6.806798e-07 5.0664873e-07 -1.3325462e-06 -1.2161419e-06 -0.0065724133 0 13741600 -0.0065724177 -0.0065724177 -6.7290372e-07 4.9791623e-07 -1.3134703e-06 -1.2031571e-06 -0.0065724177 0 13741700 -0.0065724221 -0.0065724221 -6.6534655e-07 4.8935896e-07 -1.294816e-06 -1.1905826e-06 -0.0065724221 0 13741800 -0.0065724263 -0.0065724263 -6.579993e-07 4.8097399e-07 -1.2765726e-06 -1.1783993e-06 -0.0065724263 0 13741900 -0.0065724306 -0.0065724306 -6.5085335e-07 4.7275841e-07 -1.2587297e-06 -1.1665887e-06 -0.0065724306 0 13742000 -0.0065724348 -0.0065724348 -6.4390058e-07 4.6470928e-07 -1.2412772e-06 -1.1551338e-06 -0.0065724348 0 13742100 -0.006572439 -0.006572439 -6.3713315e-07 4.568237e-07 -1.224205e-06 -1.1440181e-06 -0.006572439 0 13742200 -0.0065724431 -0.0065724431 -6.3054368e-07 4.4909877e-07 -1.2075037e-06 -1.1332261e-06 -0.0065724431 0 13742300 -0.0065724472 -0.0065724472 -6.2412511e-07 4.4153157e-07 -1.1911639e-06 -1.122743e-06 -0.0065724472 0 13742400 -0.0065724512 -0.0065724512 -6.1787069e-07 4.3411926e-07 -1.1751764e-06 -1.1125549e-06 -0.0065724512 0 13742500 -0.0065724552 -0.0065724552 -6.1177403e-07 4.2685894e-07 -1.1595325e-06 -1.1026486e-06 -0.0065724552 0 13742600 -0.0065724592 -0.0065724592 -6.05829e-07 4.197478e-07 -1.1442235e-06 -1.0930113e-06 -0.0065724592 0 13742700 -0.0065724631 -0.0065724631 -6.0002975e-07 4.1278302e-07 -1.129241e-06 -1.0836313e-06 -0.0065724631 0 13742800 -0.006572467 -0.006572467 -5.9437077e-07 4.0596179e-07 -1.1145769e-06 -1.0744972e-06 -0.006572467 0 13742900 -0.0065724709 -0.0065724709 -5.8884671e-07 3.9928137e-07 -1.1002234e-06 -1.0655981e-06 -0.0065724709 0 13743000 -0.0065724747 -0.0065724747 -5.8345253e-07 3.9273901e-07 -1.0861726e-06 -1.056924e-06 -0.0065724747 0 13743100 -0.0065724785 -0.0065724785 -5.7818339e-07 3.8633201e-07 -1.072417e-06 -1.0484652e-06 -0.0065724785 0 13743200 -0.0065724823 -0.0065724823 -5.730347e-07 3.8005768e-07 -1.0589494e-06 -1.0402123e-06 -0.0065724823 0 13743300 -0.0065724861 -0.0065724861 -5.6800203e-07 3.739134e-07 -1.0457627e-06 -1.0321568e-06 -0.0065724861 0 13743400 -0.0065724898 -0.0065724898 -5.630812e-07 3.6789655e-07 -1.0328499e-06 -1.0242902e-06 -0.0065724898 0 13743500 -0.0065724935 -0.0065724935 -5.5826817e-07 3.6200458e-07 -1.0202044e-06 -1.0166047e-06 -0.0065724935 0 13743600 -0.0065724971 -0.0065724971 -5.5355912e-07 3.5623492e-07 -1.0078194e-06 -1.0090928e-06 -0.0065724971 0 13743700 -0.0065725007 -0.0065725007 -5.4895037e-07 3.5058507e-07 -9.9568875e-07 -1.0017474e-06 -0.0065725007 0 13743800 -0.0065725044 -0.0065725044 -5.4443842e-07 3.450526e-07 -9.8380613e-07 -9.9456174e-07 -0.0065725044 0 13743900 -0.0065725079 -0.0065725079 -5.4001992e-07 3.3963504e-07 -9.7216551e-07 -9.875293e-07 -0.0065725079 0 13744000 -0.0065725115 -0.0065725115 -5.3569166e-07 3.3433004e-07 -9.6076101e-07 -9.8064401e-07 -0.0065725115 0 13744100 -0.006572515 -0.006572515 -5.3145057e-07 3.2913521e-07 -9.4958688e-07 -9.7390005e-07 -0.006572515 0 13744200 -0.0065725185 -0.0065725185 -5.2729371e-07 3.2404828e-07 -9.3863755e-07 -9.6729186e-07 -0.0065725185 0 13744300 -0.006572522 -0.006572522 -5.2321828e-07 3.1906694e-07 -9.2790758e-07 -9.608142e-07 -0.006572522 0 13744400 -0.0065725254 -0.0065725254 -5.1922158e-07 3.1418898e-07 -9.1739168e-07 -9.5446204e-07 -0.0065725254 0 13744500 -0.0065725288 -0.0065725288 -5.1530104e-07 3.0941217e-07 -9.0708469e-07 -9.4823061e-07 -0.0065725288 0 13744600 -0.0065725323 -0.0065725323 -5.1145419e-07 3.0473439e-07 -8.9698157e-07 -9.4211538e-07 -0.0065725323 0 13744700 -0.0065725356 -0.0065725356 -5.0767867e-07 3.0015348e-07 -8.8707747e-07 -9.3611202e-07 -0.0065725356 0 13744800 -0.006572539 -0.006572539 -5.0397219e-07 2.956674e-07 -8.7736758e-07 -9.3021639e-07 -0.006572539 0 13744900 -0.0065725423 -0.0065725423 -5.0033261e-07 2.9127407e-07 -8.6784729e-07 -9.244246e-07 -0.0065725423 0 13745000 -0.0065725456 -0.0065725456 -4.9675782e-07 2.8697151e-07 -8.5851208e-07 -9.187329e-07 -0.0065725456 0 13745100 -0.0065725489 -0.0065725489 -4.9324584e-07 2.8275774e-07 -8.4935754e-07 -9.1313771e-07 -0.0065725489 0 13745200 -0.0065725522 -0.0065725522 -4.8979473e-07 2.7863083e-07 -8.4037937e-07 -9.0763566e-07 -0.0065725522 0 13745300 -0.0065725555 -0.0065725555 -4.8640267e-07 2.7458889e-07 -8.315734e-07 -9.0222349e-07 -0.0065725555 0 13745400 -0.0065725587 -0.0065725587 -4.8306787e-07 2.7063007e-07 -8.2293557e-07 -8.9689812e-07 -0.0065725587 0 13745500 -0.0065725619 -0.0065725619 -4.7978867e-07 2.6675253e-07 -8.144619e-07 -8.9165662e-07 -0.0065725619 0 13745600 -0.0065725651 -0.0065725651 -4.7656341e-07 2.6295451e-07 -8.0614854e-07 -8.8649618e-07 -0.0065725651 0 13745700 -0.0065725683 -0.0065725683 -4.7339052e-07 2.5923424e-07 -7.9799172e-07 -8.814141e-07 -0.0065725683 0 13745800 -0.0065725714 -0.0065725714 -4.7026852e-07 2.5559004e-07 -7.8998777e-07 -8.7640782e-07 -0.0065725714 0 13745900 -0.0065725746 -0.0065725746 -4.6719593e-07 2.520202e-07 -7.8213311e-07 -8.714749e-07 -0.0065725746 0 13746000 -0.0065725777 -0.0065725777 -4.641714e-07 2.4852309e-07 -7.7442426e-07 -8.6661303e-07 -0.0065725777 0 13746100 -0.0065725808 -0.0065725808 -4.6119355e-07 2.4509712e-07 -7.6685783e-07 -8.6181995e-07 -0.0065725808 0 13746200 -0.0065725839 -0.0065725839 -4.5826113e-07 2.4174067e-07 -7.594305e-07 -8.5709355e-07 -0.0065725839 0 13746300 -0.0065725869 -0.0065725869 -4.5537286e-07 2.3845224e-07 -7.5213907e-07 -8.5243177e-07 -0.0065725869 0 13746400 -0.00657259 -0.00657259 -4.525276e-07 2.3523029e-07 -7.4498039e-07 -8.478327e-07 -0.00657259 0 13746500 -0.006572593 -0.006572593 -4.4972415e-07 2.3207336e-07 -7.3795138e-07 -8.4329443e-07 -0.006572593 0 13746600 -0.006572596 -0.006572596 -4.4696143e-07 2.2898001e-07 -7.3104907e-07 -8.3881522e-07 -0.006572596 0 13746700 -0.006572599 -0.006572599 -4.4423837e-07 2.259488e-07 -7.2427056e-07 -8.3439334e-07 -0.006572599 0 13746800 -0.006572602 -0.006572602 -4.4155393e-07 2.2297837e-07 -7.17613e-07 -8.3002716e-07 -0.006572602 0 13746900 -0.0065726049 -0.0065726049 -4.3890713e-07 2.2006735e-07 -7.1107362e-07 -8.2571513e-07 -0.0065726049 0 13747000 -0.0065726079 -0.0065726079 -4.3629703e-07 2.1721442e-07 -7.0464975e-07 -8.2145575e-07 -0.0065726079 0 13747100 -0.0065726108 -0.0065726108 -4.3372268e-07 2.1441829e-07 -6.9833875e-07 -8.1724759e-07 -0.0065726108 0 13747200 -0.0065726137 -0.0065726137 -4.3118321e-07 2.1167767e-07 -6.9213805e-07 -8.1308925e-07 -0.0065726137 0 13747300 -0.0065726166 -0.0065726166 -4.2867776e-07 2.0899134e-07 -6.8604517e-07 -8.0897945e-07 -0.0065726166 0 13747400 -0.0065726195 -0.0065726195 -4.262055e-07 2.0635809e-07 -6.8005768e-07 -8.049169e-07 -0.0065726195 0 13747500 -0.0065726224 -0.0065726224 -4.2376562e-07 2.0377672e-07 -6.7417319e-07 -8.0090038e-07 -0.0065726224 0 13747600 -0.0065726253 -0.0065726253 -4.2135736e-07 2.0124609e-07 -6.6838939e-07 -7.9692877e-07 -0.0065726253 0 13747700 -0.0065726281 -0.0065726281 -4.1897997e-07 1.9876505e-07 -6.6270404e-07 -7.9300091e-07 -0.0065726281 0 13747800 -0.0065726309 -0.0065726309 -4.1663273e-07 1.9633249e-07 -6.5711492e-07 -7.8911574e-07 -0.0065726309 0 13747900 -0.0065726337 -0.0065726337 -4.1431493e-07 1.9394735e-07 -6.516199e-07 -7.8527223e-07 -0.0065726337 0 13748000 -0.0065726365 -0.0065726365 -4.1202592e-07 1.9160855e-07 -6.4621689e-07 -7.8146941e-07 -0.0065726365 0 13748100 -0.0065726393 -0.0065726393 -4.0976503e-07 1.8931505e-07 -6.4090385e-07 -7.7770629e-07 -0.0065726393 0 13748200 -0.0065726421 -0.0065726421 -4.0753163e-07 1.8706586e-07 -6.3567878e-07 -7.7398198e-07 -0.0065726421 0 13748300 -0.0065726448 -0.0065726448 -4.0532512e-07 1.8485999e-07 -6.3053975e-07 -7.7029561e-07 -0.0065726448 0 13748400 -0.0065726476 -0.0065726476 -4.0314491e-07 1.8269645e-07 -6.2548488e-07 -7.6664631e-07 -0.0065726476 0 13748500 -0.0065726503 -0.0065726503 -4.0099041e-07 1.8057433e-07 -6.2051229e-07 -7.6303326e-07 -0.0065726503 0 13748600 -0.006572653 -0.006572653 -3.9886108e-07 1.7849269e-07 -6.1562022e-07 -7.594557e-07 -0.006572653 0 13748700 -0.0065726557 -0.0065726557 -3.9675637e-07 1.7645062e-07 -6.1080688e-07 -7.5591285e-07 -0.0065726557 0 13748800 -0.0065726584 -0.0065726584 -3.9467577e-07 1.7444727e-07 -6.0607059e-07 -7.5240399e-07 -0.0065726584 0 13748900 -0.0065726611 -0.0065726611 -3.9261879e-07 1.7248174e-07 -6.0140967e-07 -7.4892843e-07 -0.0065726611 0 13749000 -0.0065726637 -0.0065726637 -3.9058492e-07 1.7055322e-07 -5.9682248e-07 -7.4548548e-07 -0.0065726637 0 13749100 -0.0065726664 -0.0065726664 -3.8857368e-07 1.6866088e-07 -5.9230744e-07 -7.4207447e-07 -0.0065726664 0 13749200 -0.006572669 -0.006572669 -3.8658463e-07 1.6680391e-07 -5.87863e-07 -7.3869481e-07 -0.006572669 0 13749300 -0.0065726717 -0.0065726717 -3.8461731e-07 1.6498154e-07 -5.8348764e-07 -7.3534583e-07 -0.0065726717 0 13749400 -0.0065726743 -0.0065726743 -3.826713e-07 1.6319301e-07 -5.7917991e-07 -7.3202701e-07 -0.0065726743 0 13749500 -0.0065726769 -0.0065726769 -3.8074617e-07 1.6143755e-07 -5.7493834e-07 -7.2873774e-07 -0.0065726769 0 13749583 -0.006572679 -0.006572679 -3.7916388e-07 1.6000512e-07 -5.7146708e-07 -7.2602968e-07 -0.006572679 0 Loop time of 43.9567 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657231480642 -0.00657267900254 -0.00657267902839 Force two-norm initial, final = 2.21223e-05 5.08462e-06 Force max component initial, final = 1.44991e-05 9.87542e-07 Final line search alpha, max atom move = 1 9.87542e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.365 | 39.365 | 39.365 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92236 | 0.92236 | 0.92236 | 0.0 | 2.10 Output | 0.0034387 | 0.0034387 | 0.0034387 | 0.0 | 0.01 Modify | 0.072101 | 0.072101 | 0.072101 | 0.0 | 0.16 Other | | 3.594 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13749583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13749583 -0.0065726869 -0.0065726869 -1.8325431e-05 -0.0045564458 0.0049333354 -0.00043186595 -0.0065726869 0 13749600 -0.0065726898 -0.0065726898 -2.381105e-06 -0.0016906475 0.0017956328 -0.00011212856 -0.0065726898 0 13749700 -0.0065726928 -0.0065726928 -3.8892237e-07 -4.9900028e-06 4.5908704e-06 -7.6763462e-07 -0.0065726928 0 13749800 -0.0065726954 -0.0065726954 -3.89736e-07 -1.6010361e-07 -2.7351671e-07 -7.3558766e-07 -0.0065726954 0 13749900 -0.0065726981 -0.0065726981 -3.8759285e-07 -1.4573471e-07 -2.8480755e-07 -7.3223628e-07 -0.0065726981 0 13750000 -0.0065727007 -0.0065727007 -3.8547005e-07 -1.448878e-07 -2.8265605e-07 -7.2886629e-07 -0.0065727007 0 13750100 -0.0065727033 -0.0065727033 -3.8337527e-07 -1.4408941e-07 -2.8050422e-07 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-0.006572826 0 13755500 -0.0065728281 -0.0065728281 -2.9857705e-07 -1.1197026e-07 -2.0175193e-07 -5.8200894e-07 -0.0065728281 0 13755600 -0.0065728301 -0.0065728301 -2.9737133e-07 -1.1151748e-07 -2.0075717e-07 -5.7983934e-07 -0.0065728301 0 13755700 -0.0065728322 -0.0065728322 -2.9617505e-07 -1.1106836e-07 -1.9977353e-07 -5.7768326e-07 -0.0065728322 0 13755800 -0.0065728342 -0.0065728342 -2.9498811e-07 -1.1062286e-07 -1.9880082e-07 -5.7554065e-07 -0.0065728342 0 13755900 -0.0065728363 -0.0065728363 -2.9381034e-07 -1.1018091e-07 -1.9783883e-07 -5.7341128e-07 -0.0065728363 0 13756000 -0.0065728383 -0.0065728383 -2.9264164e-07 -1.0974248e-07 -1.9688737e-07 -5.7129507e-07 -0.0065728383 0 13756100 -0.0065728403 -0.0065728403 -2.9148186e-07 -1.0930749e-07 -1.9594624e-07 -5.6919187e-07 -0.0065728403 0 13756200 -0.0065728423 -0.0065728423 -2.9033089e-07 -1.0887591e-07 -1.9501524e-07 -5.6710152e-07 -0.0065728423 0 13756300 -0.0065728443 -0.0065728443 -2.8918861e-07 -1.0844769e-07 -1.9409421e-07 -5.6502391e-07 -0.0065728443 0 13756400 -0.0065728463 -0.0065728463 -2.8805489e-07 -1.0802279e-07 -1.9318296e-07 -5.6295893e-07 -0.0065728463 0 13756500 -0.0065728483 -0.0065728483 -2.8692962e-07 -1.0760115e-07 -1.9228131e-07 -5.609064e-07 -0.0065728483 0 13756600 -0.0065728503 -0.0065728503 -2.8581269e-07 -1.0718272e-07 -1.913891e-07 -5.5886625e-07 -0.0065728503 0 13756700 -0.0065728523 -0.0065728523 -2.8470399e-07 -1.0676748e-07 -1.9050616e-07 -5.5683834e-07 -0.0065728523 0 13756800 -0.0065728543 -0.0065728543 -2.8360341e-07 -1.0635537e-07 -1.8963231e-07 -5.5482255e-07 -0.0065728543 0 13756900 -0.0065728562 -0.0065728562 -2.8251083e-07 -1.0594633e-07 -1.8876741e-07 -5.5281875e-07 -0.0065728562 0 13757000 -0.0065728582 -0.0065728582 -2.8142617e-07 -1.0554035e-07 -1.879113e-07 -5.5082685e-07 -0.0065728582 0 13757100 -0.0065728601 -0.0065728601 -2.803493e-07 -1.0513738e-07 -1.8706381e-07 -5.4884672e-07 -0.0065728601 0 13757200 -0.0065728621 -0.0065728621 -2.7928015e-07 -1.0473737e-07 -1.8622482e-07 -5.4687826e-07 -0.0065728621 0 13757300 -0.006572864 -0.006572864 -2.7821861e-07 -1.0434029e-07 -1.8539417e-07 -5.4492135e-07 -0.006572864 0 13757400 -0.006572866 -0.006572866 -2.7716457e-07 -1.039461e-07 -1.8457171e-07 -5.4297589e-07 -0.006572866 0 13757500 -0.0065728679 -0.0065728679 -2.7611795e-07 -1.0355476e-07 -1.8375732e-07 -5.4104178e-07 -0.0065728679 0 13757600 -0.0065728698 -0.0065728698 -2.7507866e-07 -1.0316623e-07 -1.8295084e-07 -5.391189e-07 -0.0065728698 0 13757700 -0.0065728717 -0.0065728717 -2.7404661e-07 -1.0278049e-07 -1.8215216e-07 -5.3720717e-07 -0.0065728717 0 13757800 -0.0065728736 -0.0065728736 -2.7302169e-07 -1.0239748e-07 -1.8136113e-07 -5.3530647e-07 -0.0065728736 0 13757900 -0.0065728755 -0.0065728755 -2.7200384e-07 -1.0201717e-07 -1.8057764e-07 -5.3341671e-07 -0.0065728755 0 13758000 -0.0065728774 -0.0065728774 -2.7099297e-07 -1.0163956e-07 -1.7980156e-07 -5.3153779e-07 -0.0065728774 0 13758100 -0.0065728793 -0.0065728793 -2.6998898e-07 -1.0126457e-07 -1.7903276e-07 -5.2966962e-07 -0.0065728793 0 13758200 -0.0065728811 -0.0065728811 -2.6899181e-07 -1.008922e-07 -1.7827113e-07 -5.2781209e-07 -0.0065728811 0 13758300 -0.006572883 -0.006572883 -2.6800135e-07 -1.0052238e-07 -1.7751655e-07 -5.2596512e-07 -0.006572883 0 13758400 -0.0065728849 -0.0065728849 -2.6701756e-07 -1.0015513e-07 -1.7676892e-07 -5.2412862e-07 -0.0065728849 0 13758500 -0.0065728867 -0.0065728867 -2.6604033e-07 -9.9790383e-08 -1.7602811e-07 -5.2230251e-07 -0.0065728867 0 13758600 -0.0065728886 -0.0065728886 -2.650696e-07 -9.9428121e-08 -1.7529401e-07 -5.2048667e-07 -0.0065728886 0 13758700 -0.0065728904 -0.0065728904 -2.6410529e-07 -9.906831e-08 -1.7456653e-07 -5.1868103e-07 -0.0065728904 0 13758800 -0.0065728922 -0.0065728922 -2.6314732e-07 -9.8710926e-08 -1.7384555e-07 -5.168855e-07 -0.0065728922 0 13758900 -0.0065728941 -0.0065728941 -2.6219564e-07 -9.8355936e-08 -1.7313098e-07 -5.151e-07 -0.0065728941 0 13759000 -0.0065728959 -0.0065728959 -2.6125016e-07 -9.800331e-08 -1.7242271e-07 -5.1332444e-07 -0.0065728959 0 13759100 -0.0065728977 -0.0065728977 -2.6031081e-07 -9.7653021e-08 -1.7172066e-07 -5.1155875e-07 -0.0065728977 0 13759200 -0.0065728995 -0.0065728995 -2.5937753e-07 -9.7305047e-08 -1.7102471e-07 -5.0980283e-07 -0.0065728995 0 13759300 -0.0065729013 -0.0065729013 -2.5845025e-07 -9.6959351e-08 -1.7033478e-07 -5.0805661e-07 -0.0065729013 0 13759400 -0.0065729031 -0.0065729031 -2.575289e-07 -9.6615929e-08 -1.6965079e-07 -5.0631999e-07 -0.0065729031 0 13759500 -0.0065729049 -0.0065729049 -2.5661343e-07 -9.6274732e-08 -1.6897262e-07 -5.0459294e-07 -0.0065729049 0 13759583 -0.0065729064 -0.0065729064 -2.55858e-07 -9.599322e-08 -1.6841412e-07 -5.0316665e-07 -0.0065729064 0 Loop time of 43.9074 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657268691745 -0.00657290636934 -0.00657290638717 Force two-norm initial, final = 1.84907e-05 4.22239e-06 Force max component initial, final = 1.30162e-05 8.10854e-07 Final line search alpha, max atom move = 1 8.10854e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.618 | 39.618 | 39.618 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87403 | 0.87403 | 0.87403 | 0.0 | 1.99 Output | 0.0034809 | 0.0034809 | 0.0034809 | 0.0 | 0.01 Modify | 0.051543 | 0.051543 | 0.051543 | 0.0 | 0.12 Other | | 3.36 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13759583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13759583 -0.0065719563 -0.0065719563 0.0012382171 -0.0052181477 0.0050832616 0.0038495373 -0.0065719563 0 13759600 -0.00657196 -0.00657196 0.00010506749 -0.0021459013 0.0016423072 0.00081879659 -0.00657196 0 13759700 -0.0065719624 -0.0065719624 -1.9775935e-07 -5.1839342e-06 4.9456627e-06 -3.5500652e-07 -0.0065719624 0 13759800 -0.0065719642 -0.0065719642 -1.9869496e-07 2.6630182e-07 -2.0727796e-07 -6.5510874e-07 -0.0065719642 0 13759900 -0.0065719661 -0.0065719661 -1.9711801e-07 2.6847141e-07 -2.1604456e-07 -6.4378087e-07 -0.0065719661 0 13760000 -0.0065719679 -0.0065719679 -1.9564345e-07 2.5607598e-07 -2.1008557e-07 -6.3292076e-07 -0.0065719679 0 13760100 -0.0065719697 -0.0065719697 -1.9427027e-07 2.4399803e-07 -2.0428269e-07 -6.2252613e-07 -0.0065719697 0 13760200 -0.0065719715 -0.0065719715 -1.9299114e-07 2.3226929e-07 -1.9867062e-07 -6.1257209e-07 -0.0065719715 0 13760300 -0.0065719733 -0.0065719733 -1.9179922e-07 2.2088012e-07 -1.9324227e-07 -6.030355e-07 -0.0065719733 0 13760400 -0.006571975 -0.006571975 -1.9068811e-07 2.0982098e-07 -1.8799076e-07 -5.9389454e-07 -0.006571975 0 13760500 -0.0065719767 -0.0065719767 -1.8965186e-07 1.9908257e-07 -1.829095e-07 -5.8512867e-07 -0.0065719767 0 13760600 -0.0065719784 -0.0065719784 -1.8868492e-07 1.8865589e-07 -1.7799219e-07 -5.7671846e-07 -0.0065719784 0 13760700 -0.0065719801 -0.0065719801 -1.8778208e-07 1.7853214e-07 -1.7323278e-07 -5.6864561e-07 -0.0065719801 0 13760800 -0.0065719818 -0.0065719818 -1.8693853e-07 1.6870275e-07 -1.6862549e-07 -5.6089285e-07 -0.0065719818 0 13760900 -0.0065719834 -0.0065719834 -1.8614973e-07 1.5915942e-07 -1.6416476e-07 -5.5344386e-07 -0.0065719834 0 13761000 -0.0065719851 -0.0065719851 -1.8541152e-07 1.4989403e-07 -1.5984531e-07 -5.4628327e-07 -0.0065719851 0 13761100 -0.0065719867 -0.0065719867 -1.8471995e-07 1.4089869e-07 -1.5566202e-07 -5.3939651e-07 -0.0065719867 0 13761200 -0.0065719883 -0.0065719883 -1.8407139e-07 1.3216575e-07 -1.5161001e-07 -5.327699e-07 -0.0065719883 0 13761300 -0.0065719899 -0.0065719899 -1.8346242e-07 1.2368776e-07 -1.4768461e-07 -5.2639042e-07 -0.0065719899 0 13761400 -0.0065719915 -0.0065719915 -1.8288992e-07 1.1545745e-07 -1.4388132e-07 -5.2024588e-07 -0.0065719915 0 13761500 -0.006571993 -0.006571993 -1.8235091e-07 1.0746778e-07 -1.4019582e-07 -5.1432468e-07 -0.006571993 0 13761600 -0.0065719946 -0.0065719946 -1.8184264e-07 9.9711912e-08 -1.3662396e-07 -5.0861587e-07 -0.0065719946 0 13761700 -0.0065719961 -0.0065719961 -1.813626e-07 9.2183144e-08 -1.331618e-07 -5.0310913e-07 -0.0065719961 0 13761800 -0.0065719977 -0.0065719977 -1.8090839e-07 8.4875011e-08 -1.298055e-07 -4.9779467e-07 -0.0065719977 0 13761900 -0.0065719992 -0.0065719992 -1.8047781e-07 7.7781206e-08 -1.265514e-07 -4.9266324e-07 -0.0065719992 0 13762000 -0.0065720007 -0.0065720007 -1.8006882e-07 7.0895625e-08 -1.2339599e-07 -4.8770611e-07 -0.0065720007 0 13762100 -0.0065720022 -0.0065720022 -1.7967951e-07 6.4212301e-08 -1.2033587e-07 -4.8291498e-07 -0.0065720022 0 13762200 -0.0065720037 -0.0065720037 -1.7930813e-07 5.7725442e-08 -1.1736779e-07 -4.7828204e-07 -0.0065720037 0 13762300 -0.0065720052 -0.0065720052 -1.7895301e-07 5.1429446e-08 -1.1448862e-07 -4.7379984e-07 -0.0065720052 0 13762400 -0.0065720066 -0.0065720066 -1.7861265e-07 4.5318834e-08 -1.1169536e-07 -4.6946142e-07 -0.0065720066 0 13762500 -0.0065720081 -0.0065720081 -1.7828563e-07 3.9388309e-08 -1.0898512e-07 -4.6526007e-07 -0.0065720081 0 13762600 -0.0065720095 -0.0065720095 -1.7797065e-07 3.3632703e-08 -1.0635511e-07 -4.6118953e-07 -0.0065720095 0 13762700 -0.006572011 -0.006572011 -1.776665e-07 2.8047007e-08 -1.0380266e-07 -4.5724384e-07 -0.006572011 0 13762800 -0.0065720124 -0.0065720124 -1.7737205e-07 2.2626353e-08 -1.0132518e-07 -4.5341732e-07 -0.0065720124 0 13762900 -0.0065720138 -0.0065720138 -1.7708627e-07 1.7366008e-08 -9.8920199e-08 -4.4970463e-07 -0.0065720138 0 13763000 -0.0065720153 -0.0065720153 -1.768082e-07 1.2261379e-08 -9.6585325e-08 -4.4610067e-07 -0.0065720153 0 13763100 -0.0065720167 -0.0065720167 -1.7653697e-07 7.3080019e-09 -9.4318264e-08 -4.4260064e-07 -0.0065720167 0 13763200 -0.0065720181 -0.0065720181 -1.7627174e-07 2.501536e-09 -9.2116788e-08 -4.3919996e-07 -0.0065720181 0 13763300 -0.0065720195 -0.0065720195 -1.7601176e-07 -2.162226e-09 -8.9978774e-08 -4.3589428e-07 -0.0065720195 0 13763400 -0.0065720209 -0.0065720209 -1.7575634e-07 -6.6873756e-09 -8.7902157e-08 -4.326795e-07 -0.0065720209 0 13763500 -0.0065720223 -0.0065720223 -1.7550485e-07 -1.1077895e-08 -8.5884949e-08 -4.295517e-07 -0.0065720223 0 13763600 -0.0065720236 -0.0065720236 -1.752567e-07 -1.533764e-08 -8.3925261e-08 -4.2650719e-07 -0.0065720236 0 13763700 -0.006572025 -0.006572025 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-1.2485221e-07 -2.9333036e-08 -3.2839672e-07 -0.0065720911 0 13769100 -0.0065720923 -0.0065720923 -1.6055429e-07 -1.2556511e-07 -2.8868997e-08 -3.2722878e-07 -0.0065720923 0 13769200 -0.0065720934 -0.0065720934 -1.6024697e-07 -1.262519e-07 -2.8415761e-08 -3.2607325e-07 -0.0065720934 0 13769300 -0.0065720946 -0.0065720946 -1.5993873e-07 -1.2691332e-07 -2.7973045e-08 -3.2492983e-07 -0.0065720946 0 13769400 -0.0065720957 -0.0065720957 -1.5962961e-07 -1.2755007e-07 -2.7540547e-08 -3.2379822e-07 -0.0065720957 0 13769500 -0.0065720969 -0.0065720969 -1.5931966e-07 -1.2816284e-07 -2.7118002e-08 -3.2267814e-07 -0.0065720969 0 13769583 -0.0065720978 -0.0065720978 -1.590618e-07 -1.2865372e-07 -2.6774649e-08 -3.2175703e-07 -0.0065720978 0 Loop time of 43.9552 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065719562912 -0.00657209777913 -0.00657209779044 Force two-norm initial, final = 2.21794e-05 3.36335e-06 Force max component initial, final = 1.37673e-05 6.25688e-07 Final line search alpha, max atom move = 1 6.25688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.179 | 39.179 | 39.179 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1715 | 1.1715 | 1.1715 | 0.0 | 2.67 Output | 0.081091 | 0.081091 | 0.081091 | 0.0 | 0.18 Modify | 0.010909 | 0.010909 | 0.010909 | 0.0 | 0.02 Other | | 3.513 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13769583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13769583 -0.0065703791 -0.0065703791 0.0022719754 -0.0056421554 0.0054780417 0.0069800398 -0.0065703791 0 13769600 -0.0065703847 -0.0065703847 0.00019327012 -0.0024859753 0.001594921 0.0014708647 -0.0065703847 0 13769700 -0.0065703879 -0.0065703879 -1.2383393e-07 -4.0659254e-06 4.3393332e-06 -6.4490956e-07 -0.0065703879 0 13769800 -0.0065703903 -0.0065703903 -1.2012929e-07 1.8673471e-06 -1.1192989e-06 -1.1084361e-06 -0.0065703903 0 13769900 -0.0065703927 -0.0065703927 -1.1479978e-07 1.8281041e-06 -1.1015728e-06 -1.0709307e-06 -0.0065703927 0 13770000 -0.006570395 -0.006570395 -1.0991142e-07 1.7742664e-06 -1.0686239e-06 -1.0353767e-06 -0.006570395 0 13770100 -0.0065703972 -0.0065703972 -1.054369e-07 1.7219749e-06 -1.0367361e-06 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-0.0065704723 -7.888526e-08 2.3439506e-07 -1.7920783e-07 -2.9184301e-07 -0.0065704723 0 13776500 -0.0065704731 -0.0065704731 -7.9170418e-08 2.2586396e-07 -1.7450217e-07 -2.8887304e-07 -0.0065704731 0 13776600 -0.0065704739 -0.0065704739 -7.9449056e-08 2.1755579e-07 -1.6991977e-07 -2.8598319e-07 -0.0065704739 0 13776700 -0.0065704747 -0.0065704747 -7.9721088e-08 2.0946425e-07 -1.6545701e-07 -2.8317051e-07 -0.0065704747 0 13776800 -0.0065704755 -0.0065704755 -7.9986443e-08 2.0158325e-07 -1.6111038e-07 -2.804322e-07 -0.0065704755 0 13776900 -0.0065704762 -0.0065704762 -8.0245086e-08 1.9390681e-07 -1.5687649e-07 -2.7776558e-07 -0.0065704762 0 13777000 -0.006570477 -0.006570477 -8.0496986e-08 1.864292e-07 -1.5275206e-07 -2.751681e-07 -0.006570477 0 13777100 -0.0065704778 -0.0065704778 -8.0742114e-08 1.7914483e-07 -1.4873391e-07 -2.7263726e-07 -0.0065704778 0 13777200 -0.0065704786 -0.0065704786 -8.0980469e-08 1.720483e-07 -1.4481897e-07 -2.7017074e-07 -0.0065704786 0 13777300 -0.0065704794 -0.0065704794 -8.1212063e-08 1.6513433e-07 -1.4100426e-07 -2.6776626e-07 -0.0065704794 0 13777400 -0.0065704801 -0.0065704801 -8.1436907e-08 1.5839785e-07 -1.372869e-07 -2.6542167e-07 -0.0065704801 0 13777500 -0.0065704809 -0.0065704809 -8.1655031e-08 1.5183389e-07 -1.3366408e-07 -2.631349e-07 -0.0065704809 0 13777600 -0.0065704817 -0.0065704817 -8.1866479e-08 1.4543766e-07 -1.3013313e-07 -2.6090397e-07 -0.0065704817 0 13777700 -0.0065704824 -0.0065704824 -8.2071268e-08 1.3920453e-07 -1.2669138e-07 -2.5872695e-07 -0.0065704824 0 13777800 -0.0065704832 -0.0065704832 -8.2269473e-08 1.3312995e-07 -1.2333635e-07 -2.5660202e-07 -0.0065704832 0 13777900 -0.0065704839 -0.0065704839 -8.246115e-08 1.2720955e-07 -1.2006554e-07 -2.5452746e-07 -0.0065704839 0 13778000 -0.0065704847 -0.0065704847 -8.2646346e-08 1.2143908e-07 -1.1687658e-07 -2.5250154e-07 -0.0065704847 0 13778100 -0.0065704854 -0.0065704854 -8.2825127e-08 1.1581443e-07 -1.1376715e-07 -2.5052266e-07 -0.0065704854 0 13778200 -0.0065704862 -0.0065704862 -8.2997587e-08 1.1033157e-07 -1.1073504e-07 -2.4858929e-07 -0.0065704862 0 13778300 -0.0065704869 -0.0065704869 -8.316379e-08 1.0498662e-07 -1.0777807e-07 -2.4669992e-07 -0.0065704869 0 13778400 -0.0065704876 -0.0065704876 -8.3323806e-08 9.9775814e-08 -1.0489412e-07 -2.4485311e-07 -0.0065704876 0 13778500 -0.0065704884 -0.0065704884 -8.3477731e-08 9.4695488e-08 -1.0208118e-07 -2.430475e-07 -0.0065704884 0 13778600 -0.0065704891 -0.0065704891 -8.3625643e-08 8.9742098e-08 -9.9337274e-08 -2.4128175e-07 -0.0065704891 0 13778700 -0.0065704898 -0.0065704898 -8.3767636e-08 8.4912184e-08 -9.6660479e-08 -2.3955461e-07 -0.0065704898 0 13778800 -0.0065704906 -0.0065704906 -8.3903801e-08 8.0202401e-08 -9.404894e-08 -2.3786487e-07 -0.0065704906 0 13778900 -0.0065704913 -0.0065704913 -8.4034221e-08 7.5609501e-08 -9.1500856e-08 -2.3621131e-07 -0.0065704913 0 13779000 -0.006570492 -0.006570492 -8.4158993e-08 7.1130322e-08 -8.9014488e-08 -2.3459281e-07 -0.006570492 0 13779100 -0.0065704927 -0.0065704927 -8.4278211e-08 6.6761818e-08 -8.658815e-08 -2.330083e-07 -0.0065704927 0 13779200 -0.0065704934 -0.0065704934 -8.4391969e-08 6.2501e-08 -8.4220188e-08 -2.3145672e-07 -0.0065704934 0 13779300 -0.0065704942 -0.0065704942 -8.4500367e-08 5.8344978e-08 -8.190902e-08 -2.2993706e-07 -0.0065704942 0 13779400 -0.0065704949 -0.0065704949 -8.4603494e-08 5.429096e-08 -7.9653101e-08 -2.2844834e-07 -0.0065704949 0 13779500 -0.0065704956 -0.0065704956 -8.4701451e-08 5.0336217e-08 -7.7450927e-08 -2.2698964e-07 -0.0065704956 0 13779583 -0.0065704962 -0.0065704962 -8.4778898e-08 4.7127282e-08 -7.566291e-08 -2.2580107e-07 -0.0065704962 0 Loop time of 43.9332 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657037913697 -0.00657049616248 -0.00657049616954 Force two-norm initial, final = 2.82184e-05 2.65747e-06 Force max component initial, final = 1.84169e-05 5.05927e-07 Final line search alpha, max atom move = 1 5.05927e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.384 | 39.384 | 39.384 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2091 | 1.2091 | 1.2091 | 0.0 | 2.75 Output | 0.064642 | 0.064642 | 0.064642 | 0.0 | 0.15 Modify | 0.088415 | 0.088415 | 0.088415 | 0.0 | 0.20 Other | | 3.187 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13779583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13779583 -0.0065687527 -0.0065687527 0.002275401 -0.0057765822 0.0046863619 0.0079164234 -0.0065687527 0 13779600 -0.0065687586 -0.0065687586 0.00019370047 -0.002481044 0.0013462423 0.0017159031 -0.0065687586 0 13779700 -0.0065687624 -0.0065687624 -3.6335905e-08 -1.8156058e-06 2.8413687e-06 -1.1347707e-06 -0.0065687624 0 13779800 -0.0065687655 -0.0065687655 -2.9589355e-08 3.7355341e-06 -2.200323e-06 -1.6239792e-06 -0.0065687655 0 13779900 -0.0065687684 -0.0065687684 -2.2772091e-08 3.6444731e-06 -2.1501121e-06 -1.5626772e-06 -0.0065687684 0 13780000 -0.0065687713 -0.0065687713 -1.6617499e-08 3.5414147e-06 -2.0866078e-06 -1.5046593e-06 -0.0065687713 0 13780100 -0.0065687739 -0.0065687739 -1.1075648e-08 3.4414874e-06 -2.0252316e-06 -1.4494828e-06 -0.0065687739 0 13780200 -0.0065687765 -0.0065687765 -6.1001697e-09 3.3446295e-06 -1.9659431e-06 -1.3969869e-06 -0.0065687765 0 13780300 -0.006568779 -0.006568779 -1.6479936e-09 3.2507397e-06 -1.908661e-06 -1.3470226e-06 -0.006568779 0 13780400 -0.0065687814 -0.0065687814 2.320926e-09 3.15972e-06 -1.8533075e-06 -1.2994497e-06 -0.0065687814 0 13780500 -0.0065687837 -0.0065687837 5.8437998e-09 3.071476e-06 -1.7998081e-06 -1.2541365e-06 -0.0065687837 0 13780600 -0.0065687858 -0.0065687858 8.9552192e-09 2.9859164e-06 -1.7480917e-06 -1.210959e-06 -0.0065687858 0 13780700 -0.0065687879 -0.0065687879 1.1687318e-08 2.9029532e-06 -1.6980902e-06 -1.169801e-06 -0.0065687879 0 13780800 -0.00656879 -0.00656879 1.4069936e-08 2.8225015e-06 -1.6497387e-06 -1.130553e-06 -0.00656879 0 13780900 -0.0065687919 -0.0065687919 1.6130804e-08 2.7444792e-06 -1.6029749e-06 -1.0931119e-06 -0.0065687919 0 13781000 -0.0065687938 -0.0065687938 1.7895668e-08 2.6688072e-06 -1.5577392e-06 -1.057381e-06 -0.0065687938 0 13781100 -0.0065687956 -0.0065687956 1.9388444e-08 2.5954089e-06 -1.5139746e-06 -1.023269e-06 -0.0065687956 0 13781200 -0.0065687973 -0.0065687973 2.0631314e-08 2.5242107e-06 -1.4716265e-06 -9.9069024e-07 -0.0065687973 0 13781300 -0.006568799 -0.006568799 2.1644882e-08 2.4551411e-06 -1.4306426e-06 -9.5956381e-07 -0.006568799 0 13781400 -0.0065688006 -0.0065688006 2.2448274e-08 2.3881314e-06 -1.3909729e-06 -9.2981365e-07 -0.0065688006 0 13781500 -0.0065688022 -0.0065688022 2.3059211e-08 2.3231151e-06 -1.3525693e-06 -9.0136811e-07 -0.0065688022 0 13781600 -0.0065688037 -0.0065688037 2.3494135e-08 2.2600279e-06 -1.3153859e-06 -8.7415964e-07 -0.0065688037 0 13781700 -0.0065688052 -0.0065688052 2.3768311e-08 2.1988079e-06 -1.2793784e-06 -8.4812462e-07 -0.0065688052 0 13781800 -0.0065688066 -0.0065688066 2.3895859e-08 2.1393952e-06 -1.2445046e-06 -8.2320306e-07 -0.0065688066 0 13781900 -0.006568808 -0.006568808 2.3889894e-08 2.0817319e-06 -1.2107239e-06 -7.9933834e-07 -0.006568808 0 13782000 -0.0065688094 -0.0065688094 2.3762552e-08 2.0257621e-06 -1.1779973e-06 -7.7647712e-07 -0.0065688094 0 13782100 -0.0065688107 -0.0065688107 2.3525066e-08 1.9714318e-06 -1.1462875e-06 -7.5456905e-07 -0.0065688107 0 13782200 -0.0065688119 -0.0065688119 2.3187837e-08 1.9186887e-06 -1.1155586e-06 -7.3356663e-07 -0.0065688119 0 13782300 -0.0065688132 -0.0065688132 2.2760502e-08 1.8674826e-06 -1.0857761e-06 -7.1342498e-07 -0.0065688132 0 13782400 -0.0065688143 -0.0065688143 2.2251965e-08 1.8177646e-06 -1.056907e-06 -6.9410176e-07 -0.0065688143 0 13782500 -0.0065688155 -0.0065688155 2.1670464e-08 1.7694877e-06 -1.0289194e-06 -6.7555695e-07 -0.0065688155 0 13782600 -0.0065688166 -0.0065688166 2.1023603e-08 1.7226063e-06 -1.0017828e-06 -6.5775278e-07 -0.0065688166 0 13782700 -0.0065688178 -0.0065688178 2.0318423e-08 1.6770766e-06 -9.754678e-07 -6.406535e-07 -0.0065688178 0 13782800 -0.0065688188 -0.0065688188 1.9561408e-08 1.6328559e-06 -9.4994629e-07 -6.2422537e-07 -0.0065688188 0 13782900 -0.0065688199 -0.0065688199 1.8758551e-08 1.5899032e-06 -9.2519108e-07 -6.0843644e-07 -0.0065688199 0 13783000 -0.0065688209 -0.0065688209 1.7915366e-08 1.5481787e-06 -9.0117611e-07 -5.9325652e-07 -0.0065688209 0 13783100 -0.0065688219 -0.0065688219 1.7036957e-08 1.5076441e-06 -8.7787624e-07 -5.7865703e-07 -0.0065688219 0 13783200 -0.0065688229 -0.0065688229 1.6128008e-08 1.4682623e-06 -8.5526737e-07 -5.6461092e-07 -0.0065688229 0 13783300 -0.0065688239 -0.0065688239 1.5192822e-08 1.4299973e-06 -8.3332627e-07 -5.5109258e-07 -0.0065688239 0 13783400 -0.0065688248 -0.0065688248 1.4235376e-08 1.3928145e-06 -8.1203056e-07 -5.3807777e-07 -0.0065688248 0 13783500 -0.0065688257 -0.0065688257 1.3259312e-08 1.3566802e-06 -7.9135874e-07 -5.2554352e-07 -0.0065688257 0 13783600 -0.0065688266 -0.0065688266 1.2267975e-08 1.3215621e-06 -7.7129009e-07 -5.1346804e-07 -0.0065688266 0 13783700 -0.0065688275 -0.0065688275 1.126443e-08 1.2874287e-06 -7.5180466e-07 -5.0183073e-07 -0.0065688275 0 13783800 -0.0065688284 -0.0065688284 1.0251483e-08 1.2542497e-06 -7.3288324e-07 -4.90612e-07 -0.0065688284 0 13783900 -0.0065688292 -0.0065688292 9.2317144e-09 1.2219958e-06 -7.1450731e-07 -4.797933e-07 -0.0065688292 0 13784000 -0.0065688301 -0.0065688301 8.2074597e-09 1.1906385e-06 -6.9665905e-07 -4.6935704e-07 -0.0065688301 0 13784100 -0.0065688309 -0.0065688309 7.1808724e-09 1.1601504e-06 -6.7932127e-07 -4.5928649e-07 -0.0065688309 0 13784200 -0.0065688317 -0.0065688317 6.1539039e-09 1.1305049e-06 -6.624774e-07 -4.495658e-07 -0.0065688317 0 13784300 -0.0065688325 -0.0065688325 5.12832e-09 1.1016764e-06 -6.4611151e-07 -4.401799e-07 -0.0065688325 0 13784400 -0.0065688333 -0.0065688333 4.1057452e-09 1.0736399e-06 -6.3020817e-07 -4.311145e-07 -0.0065688333 0 13784500 -0.006568834 -0.006568834 3.0876171e-09 1.0463714e-06 -6.1475258e-07 -4.2235597e-07 -0.006568834 0 13784600 -0.0065688348 -0.0065688348 2.075287e-09 1.0198477e-06 -5.997304e-07 -4.138914e-07 -0.0065688348 0 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0 13785600 -0.0065688418 -0.0065688418 -7.5209056e-09 7.9095674e-07 -4.7053698e-07 -3.4298248e-07 -0.0065688418 0 13785700 -0.0065688424 -0.0065688424 -8.4134349e-09 7.7128709e-07 -4.5946986e-07 -3.3705753e-07 -0.0065688424 0 13785800 -0.0065688431 -0.0065688431 -9.2921012e-09 7.5213491e-07 -4.4869887e-07 -3.3131234e-07 -0.0065688431 0 13785900 -0.0065688437 -0.0065688437 -1.0156662e-08 7.3348499e-07 -4.3821499e-07 -3.2573999e-07 -0.0065688437 0 13786000 -0.0065688443 -0.0065688443 -1.1006953e-08 7.1532254e-07 -4.2800947e-07 -3.2033393e-07 -0.0065688443 0 13786100 -0.006568845 -0.006568845 -1.1842828e-08 6.9763327e-07 -4.1807385e-07 -3.150879e-07 -0.006568845 0 13786200 -0.0065688456 -0.0065688456 -1.2664159e-08 6.8040336e-07 -4.0839997e-07 -3.0999587e-07 -0.0065688456 0 13786300 -0.0065688462 -0.0065688462 -1.3470903e-08 6.6361939e-07 -3.9897996e-07 -3.0505214e-07 -0.0065688462 0 13786400 -0.0065688468 -0.0065688468 -1.4262996e-08 6.4726838e-07 -3.8980615e-07 -3.0025122e-07 -0.0065688468 0 13786500 -0.0065688474 -0.0065688474 -1.5040429e-08 6.3133778e-07 -3.808712e-07 -2.9558787e-07 -0.0065688474 0 13786600 -0.006568848 -0.006568848 -1.5803233e-08 6.1581537e-07 -3.7216797e-07 -2.910571e-07 -0.006568848 0 13786700 -0.0065688486 -0.0065688486 -1.6551424e-08 6.0068938e-07 -3.6368955e-07 -2.866541e-07 -0.0065688486 0 13786800 -0.0065688492 -0.0065688492 -1.7285076e-08 5.8594836e-07 -3.5542929e-07 -2.8237429e-07 -0.0065688492 0 13786900 -0.0065688497 -0.0065688497 -1.8004257e-08 5.7158124e-07 -3.4738073e-07 -2.7821328e-07 -0.0065688497 0 13787000 -0.0065688503 -0.0065688503 -1.8709057e-08 5.575773e-07 -3.3953763e-07 -2.7416685e-07 -0.0065688503 0 13787100 -0.0065688509 -0.0065688509 -1.9399604e-08 5.4392614e-07 -3.3189395e-07 -2.70231e-07 -0.0065688509 0 13787200 -0.0065688514 -0.0065688514 -2.007601e-08 5.3061766e-07 -3.2444387e-07 -2.6640183e-07 -0.0065688514 0 13787300 -0.006568852 -0.006568852 -2.073841e-08 5.1764215e-07 -3.1718171e-07 -2.6267567e-07 -0.006568852 0 13787400 -0.0065688526 -0.0065688526 -2.1386962e-08 5.049901e-07 -3.1010201e-07 -2.5904897e-07 -0.0065688526 0 13787500 -0.0065688531 -0.0065688531 -2.2021818e-08 4.9265236e-07 -3.0319949e-07 -2.5551832e-07 -0.0065688531 0 13787600 -0.0065688537 -0.0065688537 -2.2643143e-08 4.8062004e-07 -2.9646902e-07 -2.5208045e-07 -0.0065688537 0 13787700 -0.0065688542 -0.0065688542 -2.3251112e-08 4.6888454e-07 -2.8990562e-07 -2.4873225e-07 -0.0065688542 0 13787800 -0.0065688547 -0.0065688547 -2.3845911e-08 4.574375e-07 -2.8350452e-07 -2.4547071e-07 -0.0065688547 0 13787900 -0.0065688553 -0.0065688553 -2.4427724e-08 4.4627081e-07 -2.7726106e-07 -2.4229292e-07 -0.0065688553 0 13788000 -0.0065688558 -0.0065688558 -2.4996734e-08 4.3537666e-07 -2.7117073e-07 -2.3919613e-07 -0.0065688558 0 13788100 -0.0065688563 -0.0065688563 -2.5553146e-08 4.247474e-07 -2.6522918e-07 -2.3617766e-07 -0.0065688563 0 13788200 -0.0065688568 -0.0065688568 -2.6097159e-08 4.1437569e-07 -2.5943219e-07 -2.3323497e-07 -0.0065688568 0 13788300 -0.0065688574 -0.0065688574 -2.6628972e-08 4.0425436e-07 -2.5377566e-07 -2.3036561e-07 -0.0065688574 0 13788400 -0.0065688579 -0.0065688579 -2.7148783e-08 3.9437648e-07 -2.4825564e-07 -2.2756719e-07 -0.0065688579 0 13788500 -0.0065688584 -0.0065688584 -2.7656806e-08 3.8473533e-07 -2.428683e-07 -2.2483744e-07 -0.0065688584 0 13788600 -0.0065688589 -0.0065688589 -2.8153245e-08 3.7532437e-07 -2.3760991e-07 -2.221742e-07 -0.0065688589 0 13788700 -0.0065688594 -0.0065688594 -2.8638304e-08 3.661373e-07 -2.3247687e-07 -2.1957535e-07 -0.0065688594 0 13788800 -0.0065688599 -0.0065688599 -2.9112187e-08 3.5716798e-07 -2.2746569e-07 -2.1703885e-07 -0.0065688599 0 13788900 -0.0065688604 -0.0065688604 -2.957511e-08 3.4841044e-07 -2.22573e-07 -2.1456277e-07 -0.0065688604 0 13789000 -0.0065688609 -0.0065688609 -3.0027266e-08 3.3985893e-07 -2.177955e-07 -2.1214523e-07 -0.0065688609 0 13789100 -0.0065688614 -0.0065688614 -3.0468876e-08 3.3150784e-07 -2.1313003e-07 -2.0978444e-07 -0.0065688614 0 13789200 -0.0065688619 -0.0065688619 -3.090013e-08 3.2335175e-07 -2.0857351e-07 -2.0747863e-07 -0.0065688619 0 13789300 -0.0065688624 -0.0065688624 -3.1321239e-08 3.1538538e-07 -2.0412295e-07 -2.0522615e-07 -0.0065688624 0 13789400 -0.0065688629 -0.0065688629 -3.1732404e-08 3.0760362e-07 -1.9977546e-07 -2.0302537e-07 -0.0065688629 0 13789500 -0.0065688634 -0.0065688634 -3.2133815e-08 3.0000151e-07 -1.9552822e-07 -2.0087473e-07 -0.0065688634 0 13789583 -0.0065688638 -0.0065688638 -3.2459736e-08 2.9382473e-07 -1.9207722e-07 -1.9912672e-07 -0.0065688638 0 Loop time of 44.0443 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656875266045 -0.00656886375439 -0.0065688637592 Force two-norm initial, final = 2.92513e-05 2.19286e-06 Force max component initial, final = 2.08902e-05 4.05278e-07 Final line search alpha, max atom move = 1 4.05278e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.816 | 39.816 | 39.816 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77746 | 0.77746 | 0.77746 | 0.0 | 1.77 Output | 0.0034342 | 0.0034342 | 0.0034342 | 0.0 | 0.01 Modify | 0.067928 | 0.067928 | 0.067928 | 0.0 | 0.15 Other | | 3.379 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13789583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13789583 -0.0065669549 -0.0065669549 0.0025431567 -0.0047284546 0.0041016198 0.008256305 -0.0065669549 0 13789600 -0.0065669602 -0.0065669602 0.00021714027 -0.0021584178 0.0010570566 0.001752782 -0.0065669602 0 13789700 -0.0065669641 -0.0065669641 8.1792761e-08 5.6946677e-07 1.1682209e-06 -1.4923094e-06 -0.0065669641 0 13789800 -0.0065669674 -0.0065669674 8.8104526e-08 5.1968266e-06 -2.9818727e-06 -1.9506403e-06 -0.0065669674 0 13789900 -0.0065669705 -0.0065669705 9.3195183e-08 5.0637358e-06 -2.9072621e-06 -1.8768882e-06 -0.0065669705 0 13790000 -0.0065669735 -0.0065669735 9.7616304e-08 4.9224401e-06 -2.8225498e-06 -1.8070414e-06 -0.0065669735 0 13790100 -0.0065669763 -0.0065669763 1.0142625e-07 4.785569e-06 -2.7407182e-06 -1.740572e-06 -0.0065669763 0 13790200 -0.006566979 -0.006566979 1.0467522e-07 4.6530055e-06 -2.6616902e-06 -1.6772896e-06 -0.006566979 0 13790300 -0.0065669816 -0.0065669816 1.0740973e-07 4.524602e-06 -2.5853556e-06 -1.6170172e-06 -0.0065669816 0 13790400 -0.0065669841 -0.0065669841 1.0967286e-07 4.4002161e-06 -2.5116089e-06 -1.5595886e-06 -0.0065669841 0 13790500 -0.0065669865 -0.0065669865 1.115045e-07 4.2797106e-06 -2.4403495e-06 -1.5048476e-06 -0.0065669865 0 13790600 -0.0065669887 -0.0065669887 1.1294157e-07 4.1629534e-06 -2.3714811e-06 -1.4526476e-06 -0.0065669887 0 13790700 -0.0065669909 -0.0065669909 1.1401828e-07 4.0498172e-06 -2.3049118e-06 -1.4028506e-06 -0.0065669909 0 13790800 -0.006566993 -0.006566993 1.1476626e-07 3.9401795e-06 -2.2405537e-06 -1.355327e-06 -0.006566993 0 13790900 -0.006566995 -0.006566995 1.1521476e-07 3.8339219e-06 -2.1783226e-06 -1.309955e-06 -0.006566995 0 13791000 -0.0065669969 -0.0065669969 1.1539086e-07 3.7309306e-06 -2.118138e-06 -1.2666199e-06 -0.0065669969 0 13791100 -0.0065669988 -0.0065669988 1.153196e-07 3.6310957e-06 -2.0599231e-06 -1.2252139e-06 -0.0065669988 0 13791200 -0.0065670006 -0.0065670006 1.1502407e-07 3.5343115e-06 -2.003604e-06 -1.1856353e-06 -0.0065670006 0 13791300 -0.0065670023 -0.0065670023 1.1452567e-07 3.4404759e-06 -1.9491102e-06 -1.1477887e-06 -0.0065670023 0 13791400 -0.0065670039 -0.0065670039 1.1384411e-07 3.3494905e-06 -1.896374e-06 -1.1115841e-06 -0.0065670039 0 13791500 -0.0065670055 -0.0065670055 1.1299762e-07 3.2612604e-06 -1.8453308e-06 -1.0769368e-06 -0.0065670055 0 13791600 -0.006567007 -0.006567007 1.1200301e-07 3.1756942e-06 -1.7959184e-06 -1.0437668e-06 -0.006567007 0 13791700 -0.0065670085 -0.0065670085 1.1087579e-07 3.0927037e-06 -1.7480774e-06 -1.0119989e-06 -0.0065670085 0 13791800 -0.0065670099 -0.0065670099 1.0963024e-07 3.0122037e-06 -1.7017507e-06 -9.8156221e-07 -0.0065670099 0 13791900 -0.0065670113 -0.0065670113 1.0827954e-07 2.9341121e-06 -1.6568837e-06 -9.523898e-07 -0.0065670113 0 13792000 -0.0065670126 -0.0065670126 1.0683581e-07 2.8583498e-06 -1.6134238e-06 -9.2441854e-07 -0.0065670126 0 13792100 -0.0065670139 -0.0065670139 1.0531021e-07 2.7848404e-06 -1.5713208e-06 -8.9758889e-07 -0.0065670139 0 13792200 -0.0065670152 -0.0065670152 1.0371301e-07 2.71351e-06 -1.5305263e-06 -8.7184469e-07 -0.0065670152 0 13792300 -0.0065670164 -0.0065670164 1.0205364e-07 2.6442877e-06 -1.4909939e-06 -8.4713283e-07 -0.0065670164 0 13792400 -0.0065670175 -0.0065670175 1.0034075e-07 2.5771046e-06 -1.4526792e-06 -8.2340321e-07 -0.0065670175 0 13792500 -0.0065670187 -0.0065670187 9.85823e-08 2.5118947e-06 -1.4155393e-06 -8.006085e-07 -0.0065670187 0 13792600 -0.0065670198 -0.0065670198 9.6785574e-08 2.4485938e-06 -1.3795332e-06 -7.7870395e-07 -0.0065670198 0 13792700 -0.0065670208 -0.0065670208 9.4957244e-08 2.3871404e-06 -1.3446214e-06 -7.5764728e-07 -0.0065670208 0 13792800 -0.0065670219 -0.0065670219 9.3103418e-08 2.3274747e-06 -1.310766e-06 -7.3739847e-07 -0.0065670219 0 13792900 -0.0065670229 -0.0065670229 9.1229668e-08 2.2695393e-06 -1.2779306e-06 -7.1791972e-07 -0.0065670229 0 13793000 -0.0065670238 -0.0065670238 8.93411e-08 2.2132786e-06 -1.2460801e-06 -6.9917521e-07 -0.0065670238 0 13793100 -0.0065670248 -0.0065670248 8.7442354e-08 2.1586389e-06 -1.2151808e-06 -6.8113108e-07 -0.0065670248 0 13793200 -0.0065670257 -0.0065670257 8.5537649e-08 2.1055685e-06 -1.1852003e-06 -6.6375524e-07 -0.0065670257 0 13793300 -0.0065670266 -0.0065670266 8.3630839e-08 2.0540173e-06 -1.1561075e-06 -6.4701732e-07 -0.0065670266 0 13793400 -0.0065670275 -0.0065670275 8.1725397e-08 2.003937e-06 -1.1278723e-06 -6.3088851e-07 -0.0065670275 0 13793500 -0.0065670284 -0.0065670284 7.9824496e-08 1.955281e-06 -1.100466e-06 -6.1534154e-07 -0.0065670284 0 13793600 -0.0065670292 -0.0065670292 7.7930975e-08 1.9080041e-06 -1.0738607e-06 -6.0035055e-07 -0.0065670292 0 13793700 -0.00656703 -0.00656703 7.6047421e-08 1.8620629e-06 -1.0480296e-06 -5.85891e-07 -0.00656703 0 13793800 -0.0065670308 -0.0065670308 7.4176123e-08 1.8174151e-06 -1.0229471e-06 -5.7193963e-07 -0.0065670308 0 13793900 -0.0065670316 -0.0065670316 7.2319191e-08 1.7740203e-06 -9.9858839e-07 -5.5847434e-07 -0.0065670316 0 13794000 -0.0065670324 -0.0065670324 7.0478446e-08 1.731839e-06 -9.7492954e-07 -5.4547416e-07 -0.0065670324 0 13794100 -0.0065670331 -0.0065670331 6.8655552e-08 1.6908334e-06 -9.5194758e-07 -5.329192e-07 -0.0065670331 0 13794200 -0.0065670339 -0.0065670339 6.6851979e-08 1.6509668e-06 -9.2962034e-07 -5.2079054e-07 -0.0065670339 0 13794300 -0.0065670346 -0.0065670346 6.5069012e-08 1.6122037e-06 -9.0792648e-07 -5.0907018e-07 -0.0065670346 0 13794400 -0.0065670353 -0.0065670353 6.3307779e-08 1.5745098e-06 -8.8684542e-07 -4.9774108e-07 -0.0065670353 0 13794500 -0.006567036 -0.006567036 6.156928e-08 1.5378521e-06 -8.6635731e-07 -4.8678695e-07 -0.006567036 0 13794600 -0.0065670366 -0.0065670366 5.9854354e-08 1.5021985e-06 -8.4644305e-07 -4.7619236e-07 -0.0065670366 0 13794700 -0.0065670373 -0.0065670373 5.8163744e-08 1.467518e-06 -8.2708419e-07 -4.659426e-07 -0.0065670373 0 13794800 -0.006567038 -0.006567038 5.6498069e-08 1.4337808e-06 -8.0826294e-07 -4.5602366e-07 -0.006567038 0 13794900 -0.0065670386 -0.0065670386 5.485783e-08 1.4009579e-06 -7.8996217e-07 -4.4642223e-07 -0.0065670386 0 13795000 -0.0065670392 -0.0065670392 5.3243462e-08 1.3690213e-06 -7.7216533e-07 -4.3712559e-07 -0.0065670392 0 13795100 -0.0065670398 -0.0065670398 5.1655289e-08 1.337944e-06 -7.5485646e-07 -4.2812168e-07 -0.0065670398 0 13795200 -0.0065670405 -0.0065670405 5.0093581e-08 1.3076998e-06 -7.3802015e-07 -4.1939893e-07 -0.0065670405 0 13795300 -0.006567041 -0.006567041 4.8558503e-08 1.2782635e-06 -7.2164157e-07 -4.1094638e-07 -0.006567041 0 13795400 -0.0065670416 -0.0065670416 4.7050182e-08 1.2496104e-06 -7.0570635e-07 -4.0275354e-07 -0.0065670416 0 13795500 -0.0065670422 -0.0065670422 4.5568684e-08 1.2217171e-06 -6.9020065e-07 -3.9481038e-07 -0.0065670422 0 13795600 -0.0065670428 -0.0065670428 4.4113998e-08 1.1945605e-06 -6.7511112e-07 -3.8710739e-07 -0.0065670428 0 13795700 -0.0065670433 -0.0065670433 4.268609e-08 1.1681185e-06 -6.6042483e-07 -3.7963544e-07 -0.0065670433 0 13795800 -0.0065670439 -0.0065670439 4.1284879e-08 1.1423698e-06 -6.4612932e-07 -3.7238581e-07 -0.0065670439 0 13795900 -0.0065670444 -0.0065670444 3.9910221e-08 1.1172935e-06 -6.3221259e-07 -3.6535022e-07 -0.0065670444 0 13796000 -0.006567045 -0.006567045 3.8561956e-08 1.0928696e-06 -6.1866298e-07 -3.585207e-07 -0.006567045 0 13796100 -0.0065670455 -0.0065670455 3.7239891e-08 1.0690786e-06 -6.0546928e-07 -3.5188968e-07 -0.0065670455 0 13796200 -0.006567046 -0.006567046 3.5943791e-08 1.0459019e-06 -5.9262063e-07 -3.4544987e-07 -0.006567046 0 13796300 -0.0065670465 -0.0065670465 3.4673423e-08 1.0233212e-06 -5.8010655e-07 -3.3919434e-07 -0.0065670465 0 13796400 -0.006567047 -0.006567047 3.3428502e-08 1.0013189e-06 -5.6791692e-07 -3.3311644e-07 -0.006567047 0 13796500 -0.0065670475 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-0.0065670591 7.4576531e-09 5.6359214e-07 -3.2609725e-07 -2.1512193e-07 -0.0065670591 0 13799300 -0.0065670595 -0.0065670595 6.7928698e-09 5.5274262e-07 -3.2011664e-07 -2.1224738e-07 -0.0065670595 0 13799400 -0.0065670599 -0.0065670599 6.1425936e-09 5.4213769e-07 -3.1427125e-07 -2.0943866e-07 -0.0065670599 0 13799500 -0.0065670602 -0.0065670602 5.5064947e-09 5.3177072e-07 -3.0855737e-07 -2.0669386e-07 -0.0065670602 0 13799583 -0.0065670605 -0.0065670605 4.989083e-09 5.2334228e-07 -3.0391218e-07 -2.0446285e-07 -0.0065670605 0 Loop time of 43.8602 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065669549158 -0.00656706054343 -0.00656706054709 Force two-norm initial, final = 2.79999e-05 1.91288e-06 Force max component initial, final = 2.179e-05 3.31935e-07 Final line search alpha, max atom move = 1 3.31935e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0118 | 1.0118 | 1.0118 | 0.0 | 2.31 Output | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.05 Modify | 0.031294 | 0.031294 | 0.031294 | 0.0 | 0.07 Other | | 2.966 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13799583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13799583 -0.0065651504 -0.0065651504 0.002603086 -0.0035609516 0.0033975738 0.0079726357 -0.0065651504 0 13799600 -0.0065651546 -0.0065651546 0.00022289318 -0.0017576021 0.00076272896 0.0016635527 -0.0065651546 0 13799700 -0.0065651579 -0.0065651579 1.9964143e-07 2.1491535e-06 -4.0571116e-08 -1.5096581e-06 -0.0065651579 0 13799800 -0.0065651608 -0.0065651608 2.0242575e-07 5.749396e-06 -3.2033591e-06 -1.9387597e-06 -0.0065651608 0 13799900 -0.0065651635 -0.0065651635 2.0349719e-07 5.6009806e-06 -3.1217897e-06 -1.8686993e-06 -0.0065651635 0 13800000 -0.0065651662 -0.0065651662 2.041009e-07 5.4476097e-06 -3.0330951e-06 -1.8022119e-06 -0.0065651662 0 13800100 -0.0065651687 -0.0065651687 2.0428586e-07 5.2990827e-06 -2.9473956e-06 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-2.2682517e-07 -0.0065652415 0 13809200 -0.0065652418 -0.0065652418 3.2328431e-08 7.1641849e-07 -3.9578257e-07 -2.2365063e-07 -0.0065652418 0 13809300 -0.0065652422 -0.0065652422 3.1525221e-08 7.0441078e-07 -3.8928832e-07 -2.2054679e-07 -0.0065652422 0 13809400 -0.0065652425 -0.0065652425 3.0739282e-08 6.9266625e-07 -3.829368e-07 -2.1751161e-07 -0.0065652425 0 13809500 -0.0065652428 -0.0065652428 2.9970192e-08 6.8117784e-07 -3.7672416e-07 -2.1454311e-07 -0.0065652428 0 13809583 -0.006565243 -0.006565243 2.9344352e-08 6.7183206e-07 -3.7167046e-07 -2.1212854e-07 -0.006565243 0 Loop time of 44.1616 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656515038266 -0.00656524302752 -0.00656524303056 Force two-norm initial, final = 2.53667e-05 1.74365e-06 Force max component initial, final = 2.10446e-05 2.71541e-07 Final line search alpha, max atom move = 1 2.71541e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.193 | 40.193 | 40.193 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99859 | 0.99859 | 0.99859 | 0.0 | 2.26 Output | 0.043599 | 0.043599 | 0.043599 | 0.0 | 0.10 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 0.29 Other | | 2.797 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13809583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13809583 -0.0065637323 -0.0065637323 0.0020786645 -0.0026406646 0.0025248513 0.0063518069 -0.0065637323 0 13809600 -0.0065637349 -0.0065637349 0.00017838207 -0.0013262852 0.0005385042 0.0013229272 -0.0065637349 0 13809700 -0.0065637372 -0.0065637372 2.7032122e-07 2.5630092e-06 -5.1245255e-07 -1.239593e-06 -0.0065637372 0 13809800 -0.0065637392 -0.0065637392 2.6903655e-07 5.2055039e-06 -2.8205608e-06 -1.5778334e-06 -0.0065637392 0 13809900 -0.0065637411 -0.0065637411 2.6606559e-07 5.0731387e-06 -2.7501128e-06 -1.5248292e-06 -0.0065637411 0 13810000 -0.0065637429 -0.0065637429 2.6290682e-07 4.9378089e-06 -2.6746764e-06 -1.474412e-06 -0.0065637429 0 13810100 -0.0065637447 -0.0065637447 2.5959027e-07 4.8067197e-06 -2.6017264e-06 -1.4262224e-06 -0.0065637447 0 13810200 -0.0065637464 -0.0065637464 2.561375e-07 4.6797449e-06 -2.5311903e-06 -1.3801421e-06 -0.0065637464 0 13810300 -0.006563748 -0.006563748 2.5256825e-07 4.5567427e-06 -2.4629771e-06 -1.3360609e-06 -0.006563748 0 13810400 -0.0065637495 -0.0065637495 2.4890054e-07 4.4375763e-06 -2.3969995e-06 -1.2938752e-06 -0.0065637495 0 13810500 -0.006563751 -0.006563751 2.4515088e-07 4.3221143e-06 -2.3331743e-06 -1.2534874e-06 -0.006563751 0 13810600 -0.0065637525 -0.0065637525 2.4133428e-07 4.2102297e-06 -2.2714213e-06 -1.2148056e-06 -0.0065637525 0 13810700 -0.0065637538 -0.0065637538 2.3746449e-07 4.1018007e-06 -2.211664e-06 -1.1777432e-06 -0.0065637538 0 13810800 -0.0065637552 -0.0065637552 2.3355395e-07 3.9967094e-06 -2.153829e-06 -1.1422186e-06 -0.0065637552 0 13810900 -0.0065637564 -0.0065637564 2.2961403e-07 3.8948427e-06 -2.0978458e-06 -1.1081548e-06 -0.0065637564 0 13811000 -0.0065637577 -0.0065637577 2.2565502e-07 3.7960913e-06 -2.0436471e-06 -1.0754791e-06 -0.0065637577 0 13811100 -0.0065637589 -0.0065637589 2.2168625e-07 3.70035e-06 -1.991168e-06 -1.0441233e-06 -0.0065637589 0 13811200 -0.00656376 -0.00656376 2.1771618e-07 3.6075174e-06 -1.9403464e-06 -1.0140225e-06 -0.00656376 0 13811300 -0.0065637611 -0.0065637611 2.1375244e-07 3.5174959e-06 -1.8911228e-06 -9.8511582e-07 -0.0065637611 0 13811400 -0.0065637622 -0.0065637622 2.0980188e-07 3.4301911e-06 -1.8434399e-06 -9.5734558e-07 -0.0065637622 0 13811500 -0.0065637632 -0.0065637632 2.058707e-07 3.3455123e-06 -1.7972428e-06 -9.3065736e-07 -0.0065637632 0 13811600 -0.0065637642 -0.0065637642 2.0196441e-07 3.2633719e-06 -1.7524789e-06 -9.0499973e-07 -0.0065637642 0 13811700 -0.0065637652 -0.0065637652 1.9808797e-07 3.1836854e-06 -1.7090975e-06 -8.8032405e-07 -0.0065637652 0 13811800 -0.0065637661 -0.0065637661 1.9424579e-07 3.1063716e-06 -1.6670499e-06 -8.5658432e-07 -0.0065637661 0 13811900 -0.006563767 -0.006563767 1.9044177e-07 3.0313518e-06 -1.6262894e-06 -8.3373705e-07 -0.006563767 0 13812000 -0.0065637679 -0.0065637679 1.8667936e-07 2.9585503e-06 -1.5867712e-06 -8.1174106e-07 -0.0065637679 0 13812100 -0.0065637688 -0.0065637688 1.829616e-07 2.8878942e-06 -1.548452e-06 -7.9055737e-07 -0.0065637688 0 13812200 -0.0065637696 -0.0065637696 1.7929112e-07 2.8193128e-06 -1.5112904e-06 -7.7014909e-07 -0.0065637696 0 13812300 -0.0065637704 -0.0065637704 1.7567023e-07 2.7527384e-06 -1.4752464e-06 -7.5048127e-07 -0.0065637704 0 13812400 -0.0065637712 -0.0065637712 1.7210089e-07 2.6881052e-06 -1.4402818e-06 -7.3152075e-07 -0.0065637712 0 13812500 -0.006563772 -0.006563772 1.6858479e-07 2.62535e-06 -1.4063595e-06 -7.1323615e-07 -0.006563772 0 13812600 -0.0065637727 -0.0065637727 1.6512333e-07 2.5644118e-06 -1.3734441e-06 -6.9559769e-07 -0.0065637727 0 13812700 -0.0065637734 -0.0065637734 1.6171765e-07 2.5052315e-06 -1.3415015e-06 -6.7857711e-07 -0.0065637734 0 13812800 -0.0065637741 -0.0065637741 1.5836872e-07 2.4477525e-06 -1.3104987e-06 -6.6214761e-07 -0.0065637741 0 13812900 -0.0065637748 -0.0065637748 1.5507726e-07 2.3919196e-06 -1.2804041e-06 -6.4628373e-07 -0.0065637748 0 13813000 -0.0065637755 -0.0065637755 1.5184381e-07 2.33768e-06 -1.2511872e-06 -6.3096133e-07 -0.0065637755 0 13813100 -0.0065637761 -0.0065637761 1.4866875e-07 2.2849824e-06 -1.2228188e-06 -6.1615743e-07 -0.0065637761 0 13813200 -0.0065637768 -0.0065637768 1.4555229e-07 2.2337776e-06 -1.1952705e-06 -6.0185023e-07 -0.0065637768 0 13813300 -0.0065637774 -0.0065637774 1.4249454e-07 2.1840177e-06 -1.1685151e-06 -5.8801899e-07 -0.0065637774 0 13813400 -0.006563778 -0.006563778 1.3949545e-07 2.1356568e-06 -1.1425265e-06 -5.7464399e-07 -0.006563778 0 13813500 -0.0065637786 -0.0065637786 1.3655486e-07 2.0886504e-06 -1.1172794e-06 -5.6170647e-07 -0.0065637786 0 13813600 -0.0065637792 -0.0065637792 1.3367252e-07 2.0429555e-06 -1.0927494e-06 -5.491886e-07 -0.0065637792 0 13813700 -0.0065637798 -0.0065637798 1.3084808e-07 1.9985307e-06 -1.0689131e-06 -5.3707336e-07 -0.0065637798 0 13813800 -0.0065637803 -0.0065637803 1.2808111e-07 1.9553359e-06 -1.045748e-06 -5.253446e-07 -0.0065637803 0 13813900 -0.0065637809 -0.0065637809 1.2537113e-07 1.9133324e-06 -1.0232321e-06 -5.1398689e-07 -0.0065637809 0 13814000 -0.0065637814 -0.0065637814 1.2271755e-07 1.8724828e-06 -1.0013446e-06 -5.0298554e-07 -0.0065637814 0 13814100 -0.0065637819 -0.0065637819 1.2011975e-07 1.8327509e-06 -9.8006509e-07 -4.9232658e-07 -0.0065637819 0 13814200 -0.0065637824 -0.0065637824 1.1757708e-07 1.794102e-06 -9.5937411e-07 -4.8199663e-07 -0.0065637824 0 13814300 -0.0065637829 -0.0065637829 1.1508881e-07 1.7565022e-06 -9.3925282e-07 -4.7198297e-07 -0.0065637829 0 13814400 -0.0065637834 -0.0065637834 1.1265418e-07 1.719919e-06 -9.1968301e-07 -4.6227345e-07 -0.0065637834 0 13814500 -0.0065637839 -0.0065637839 1.1027241e-07 1.6843209e-06 -9.0064717e-07 -4.5285647e-07 -0.0065637839 0 13814600 -0.0065637844 -0.0065637844 1.0794269e-07 1.6496774e-06 -8.8212838e-07 -4.4372096e-07 -0.0065637844 0 13814700 -0.0065637848 -0.0065637848 1.0566417e-07 1.6159592e-06 -8.6411028e-07 -4.3485636e-07 -0.0065637848 0 13814800 -0.0065637853 -0.0065637853 1.03436e-07 1.5831377e-06 -8.4657715e-07 -4.2625255e-07 -0.0065637853 0 13814900 -0.0065637858 -0.0065637858 1.0125731e-07 1.5511855e-06 -8.2951375e-07 -4.1789987e-07 -0.0065637858 0 13815000 -0.0065637862 -0.0065637862 9.9127203e-08 1.5200761e-06 -8.1290541e-07 -4.0978909e-07 -0.0065637862 0 13815100 -0.0065637866 -0.0065637866 9.7044783e-08 1.4897837e-06 -7.9673795e-07 -4.019114e-07 -0.0065637866 0 13815200 -0.0065637871 -0.0065637871 9.500916e-08 1.4602835e-06 -7.8099767e-07 -3.9425833e-07 -0.0065637871 0 13815300 -0.0065637875 -0.0065637875 9.3019415e-08 1.4315514e-06 -7.6567138e-07 -3.8682182e-07 -0.0065637875 0 13815400 -0.0065637879 -0.0065637879 9.1074644e-08 1.4035643e-06 -7.5074627e-07 -3.7959411e-07 -0.0065637879 0 13815500 -0.0065637883 -0.0065637883 8.917394e-08 1.3762997e-06 -7.3621003e-07 -3.7256781e-07 -0.0065637883 0 13815600 -0.0065637887 -0.0065637887 8.731639e-08 1.3497357e-06 -7.2205076e-07 -3.6573582e-07 -0.0065637887 0 13815700 -0.0065637891 -0.0065637891 8.5501103e-08 1.3238515e-06 -7.0825691e-07 -3.5909133e-07 -0.0065637891 0 13815800 -0.0065637895 -0.0065637895 8.3727169e-08 1.2986267e-06 -6.9481739e-07 -3.5262785e-07 -0.0065637895 0 13815900 -0.0065637899 -0.0065637899 8.1993693e-08 1.2740416e-06 -6.8172145e-07 -3.4633911e-07 -0.0065637899 0 13816000 -0.0065637903 -0.0065637903 8.0299808e-08 1.2500772e-06 -6.6895869e-07 -3.4021912e-07 -0.0065637903 0 13816100 -0.0065637906 -0.0065637906 7.8644633e-08 1.2267151e-06 -6.5651908e-07 -3.3426215e-07 -0.0065637906 0 13816200 -0.006563791 -0.006563791 7.7027293e-08 1.2039375e-06 -6.4439291e-07 -3.2846269e-07 -0.006563791 0 13816300 -0.0065637914 -0.0065637914 7.5446939e-08 1.1817271e-06 -6.3257082e-07 -3.2281544e-07 -0.0065637914 0 13816400 -0.0065637917 -0.0065637917 7.3902738e-08 1.1600672e-06 -6.210437e-07 -3.1731532e-07 -0.0065637917 0 13816500 -0.0065637921 -0.0065637921 7.2393844e-08 1.1389418e-06 -6.0980283e-07 -3.1195744e-07 -0.0065637921 0 13816600 -0.0065637924 -0.0065637924 7.0919437e-08 1.1183351e-06 -5.9883969e-07 -3.0673714e-07 -0.0065637924 0 13816700 -0.0065637928 -0.0065637928 6.9478723e-08 1.0982322e-06 -5.881461e-07 -3.0164992e-07 -0.0065637928 0 13816800 -0.0065637931 -0.0065637931 6.8070902e-08 1.0786182e-06 -5.7771411e-07 -2.9669143e-07 -0.0065637931 0 13816900 -0.0065637934 -0.0065637934 6.6695196e-08 1.0594792e-06 -5.6753606e-07 -2.9185753e-07 -0.0065637934 0 13817000 -0.0065637938 -0.0065637938 6.5350837e-08 1.0408012e-06 -5.5760453e-07 -2.8714421e-07 -0.0065637938 0 13817100 -0.0065637941 -0.0065637941 6.403708e-08 1.0225712e-06 -5.4791232e-07 -2.8254762e-07 -0.0065637941 0 13817200 -0.0065637944 -0.0065637944 6.2753171e-08 1.0047761e-06 -5.3845251e-07 -2.7806409e-07 -0.0065637944 0 13817300 -0.0065637947 -0.0065637947 6.1498413e-08 9.8740361e-07 -5.2921834e-07 -2.7369003e-07 -0.0065637947 0 13817400 -0.006563795 -0.006563795 6.0272072e-08 9.7044158e-07 -5.2020334e-07 -2.6942203e-07 -0.006563795 0 13817500 -0.0065637953 -0.0065637953 5.9073467e-08 9.5387836e-07 -5.1140118e-07 -2.6525678e-07 -0.0065637953 0 13817600 -0.0065637957 -0.0065637957 5.7901918e-08 9.3770265e-07 -5.0280579e-07 -2.6119111e-07 -0.0065637957 0 13817700 -0.006563796 -0.006563796 5.6756761e-08 9.2190349e-07 -4.9441125e-07 -2.5722195e-07 -0.006563796 0 13817800 -0.0065637963 -0.0065637963 5.5637339e-08 9.0647024e-07 -4.8621186e-07 -2.5334637e-07 -0.0065637963 0 13817900 -0.0065637966 -0.0065637966 5.4543014e-08 8.9139266e-07 -4.7820209e-07 -2.4956153e-07 -0.0065637966 0 13818000 -0.0065637968 -0.0065637968 5.3473171e-08 8.7666074e-07 -4.7037657e-07 -2.4586466e-07 -0.0065637968 0 13818100 -0.0065637971 -0.0065637971 5.242721e-08 8.6226491e-07 -4.6273012e-07 -2.4225316e-07 -0.0065637971 0 13818200 -0.0065637974 -0.0065637974 5.1404503e-08 8.4819571e-07 -4.5525773e-07 -2.3872447e-07 -0.0065637974 0 13818300 -0.0065637977 -0.0065637977 5.0404506e-08 8.3444418e-07 -4.4795453e-07 -2.3527613e-07 -0.0065637977 0 13818400 -0.006563798 -0.006563798 4.9426643e-08 8.2100148e-07 -4.4081578e-07 -2.3190576e-07 -0.006563798 0 13818500 -0.0065637983 -0.0065637983 4.8470335e-08 8.078591e-07 -4.3383697e-07 -2.2861113e-07 -0.0065637983 0 13818600 -0.0065637985 -0.0065637985 4.7535077e-08 7.9500884e-07 -4.2701364e-07 -2.2538997e-07 -0.0065637985 0 13818700 -0.0065637988 -0.0065637988 4.6620316e-08 7.8244264e-07 -4.2034151e-07 -2.2224018e-07 -0.0065637988 0 13818800 -0.0065637991 -0.0065637991 4.5725556e-08 7.7015281e-07 -4.1381643e-07 -2.1915971e-07 -0.0065637991 0 13818900 -0.0065637993 -0.0065637993 4.4850278e-08 7.581318e-07 -4.0743438e-07 -2.1614658e-07 -0.0065637993 0 13819000 -0.0065637996 -0.0065637996 4.3994009e-08 7.4637235e-07 -4.0119147e-07 -2.1319885e-07 -0.0065637996 0 13819100 -0.0065637999 -0.0065637999 4.3156254e-08 7.3486737e-07 -3.9508392e-07 -2.1031469e-07 -0.0065637999 0 13819200 -0.0065638001 -0.0065638001 4.2336563e-08 7.2361004e-07 -3.8910806e-07 -2.0749229e-07 -0.0065638001 0 13819300 -0.0065638004 -0.0065638004 4.1534474e-08 7.1259371e-07 -3.8326033e-07 -2.0472996e-07 -0.0065638004 0 13819400 -0.0065638006 -0.0065638006 4.0749544e-08 7.0181195e-07 -3.7753732e-07 -2.0202599e-07 -0.0065638006 0 13819500 -0.0065638009 -0.0065638009 3.9981341e-08 6.9125848e-07 -3.7193567e-07 -1.9937879e-07 -0.0065638009 0 13819583 -0.0065638011 -0.0065638011 3.9356143e-08 6.8266817e-07 -3.6737614e-07 -1.972236e-07 -0.0065638011 0 Loop time of 44.131 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656373229698 -0.0065638010922 -0.00656380109468 Force two-norm initial, final = 1.99068e-05 1.57476e-06 Force max component initial, final = 1.6769e-05 2.66839e-07 Final line search alpha, max atom move = 1 2.66839e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.791 | 39.791 | 39.791 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97029 | 0.97029 | 0.97029 | 0.0 | 2.20 Output | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.05 Modify | 0.06795 | 0.06795 | 0.06795 | 0.0 | 0.15 Other | | 3.278 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13819583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13819583 -0.0065628037 -0.0065628037 0.0013843167 -0.001681282 0.001608856 0.004225376 -0.0065628037 0 13819600 -0.0065628049 -0.0065628049 0.00011904474 -0.00085378334 0.00033148421 0.00087943333 -0.0065628049 0 13819700 -0.0065628061 -0.0065628061 2.5865374e-07 2.1597062e-06 -5.7452062e-07 -8.0922441e-07 -0.0065628061 0 13819800 -0.0065628071 -0.0065628071 2.551211e-07 3.8308386e-06 -2.0281694e-06 -1.0373059e-06 -0.0065628071 0 13819900 -0.0065628082 -0.0065628082 2.5033989e-07 3.7367728e-06 -1.9796837e-06 -1.0060694e-06 -0.0065628082 0 13820000 -0.0065628091 -0.0065628091 2.4557714e-07 3.6410748e-06 -1.9280866e-06 -9.7625677e-07 -0.0065628091 0 13820100 -0.0065628101 -0.0065628101 2.4084494e-07 3.5483094e-06 -1.8781237e-06 -9.4765091e-07 -0.0065628101 0 13820200 -0.006562811 -0.006562811 2.3614959e-07 3.4583905e-06 -1.8297498e-06 -9.2019196e-07 -0.006562811 0 13820300 -0.0065628119 -0.0065628119 2.3149668e-07 3.3712222e-06 -1.7829079e-06 -8.9382427e-07 -0.0065628119 0 13820400 -0.0065628128 -0.0065628128 2.2689116e-07 3.2867119e-06 -1.7375432e-06 -8.6849525e-07 -0.0065628128 0 13820500 -0.0065628136 -0.0065628136 2.2233739e-07 3.2047705e-06 -1.6936031e-06 -8.4415521e-07 -0.0065628136 0 13820600 -0.0065628144 -0.0065628144 2.1783919e-07 3.1253118e-06 -1.651037e-06 -8.2075722e-07 -0.0065628144 0 13820700 -0.0065628152 -0.0065628152 2.133999e-07 3.0482531e-06 -1.6097965e-06 -7.9825688e-07 -0.0065628152 0 13820800 -0.0065628159 -0.0065628159 2.0902241e-07 2.9735142e-06 -1.5698348e-06 -7.766122e-07 -0.0065628159 0 13820900 -0.0065628167 -0.0065628167 2.047092e-07 2.9010181e-06 -1.5311071e-06 -7.5578347e-07 -0.0065628167 0 13821000 -0.0065628174 -0.0065628174 2.0046235e-07 2.8306904e-06 -1.4935703e-06 -7.357331e-07 -0.0065628174 0 13821100 -0.006562818 -0.006562818 1.9628362e-07 2.7624593e-06 -1.457183e-06 -7.1642549e-07 -0.006562818 0 13821200 -0.0065628187 -0.0065628187 1.9217445e-07 2.6962557e-06 -1.4219054e-06 -6.9782695e-07 -0.0065628187 0 13821300 -0.0065628194 -0.0065628194 1.88136e-07 2.6320126e-06 -1.3876991e-06 -6.7990554e-07 -0.0065628194 0 13821400 -0.00656282 -0.00656282 1.8416915e-07 2.5696657e-06 -1.3545273e-06 -6.6263099e-07 -0.00656282 0 13821500 -0.0065628206 -0.0065628206 1.8027457e-07 2.5091528e-06 -1.3223545e-06 -6.4597462e-07 -0.0065628206 0 13821600 -0.0065628212 -0.0065628212 1.7645269e-07 2.450414e-06 -1.2911467e-06 -6.299092e-07 -0.0065628212 0 13821700 -0.0065628218 -0.0065628218 1.7270379e-07 2.3933912e-06 -1.260871e-06 -6.1440892e-07 -0.0065628218 0 13821800 -0.0065628223 -0.0065628223 1.6902791e-07 2.3380288e-06 -1.2314957e-06 -5.994493e-07 -0.0065628223 0 13821900 -0.0065628229 -0.0065628229 1.6542499e-07 2.2842726e-06 -1.2029906e-06 -5.8500705e-07 -0.0065628229 0 13822000 -0.0065628234 -0.0065628234 1.6189479e-07 2.2320707e-06 -1.1753262e-06 -5.7106009e-07 -0.0065628234 0 13822100 -0.0065628239 -0.0065628239 1.5843698e-07 2.1813728e-06 -1.1484744e-06 -5.5758741e-07 -0.0065628239 0 13822200 -0.0065628244 -0.0065628244 1.5505107e-07 2.1321303e-06 -1.122408e-06 -5.4456911e-07 -0.0065628244 0 13822300 -0.0065628249 -0.0065628249 1.517365e-07 2.0842966e-06 -1.0971009e-06 -5.3198618e-07 -0.0065628249 0 13822400 -0.0065628254 -0.0065628254 1.4849261e-07 2.0378262e-06 -1.0725278e-06 -5.1982061e-07 -0.0065628254 0 13822500 -0.0065628259 -0.0065628259 1.4531867e-07 1.9926757e-06 -1.0486644e-06 -5.0805521e-07 -0.0065628259 0 13822600 -0.0065628263 -0.0065628263 1.4221385e-07 1.9488027e-06 -1.0254874e-06 -4.9667369e-07 -0.0065628263 0 13822700 -0.0065628268 -0.0065628268 1.3917729e-07 1.9061665e-06 -1.0029742e-06 -4.8566045e-07 -0.0065628268 0 13822800 -0.0065628272 -0.0065628272 1.3620806e-07 1.8647279e-06 -9.81103e-07 -4.7500073e-07 -0.0065628272 0 13822900 -0.0065628277 -0.0065628277 1.3330517e-07 1.8244488e-06 -9.5985286e-07 -4.646804e-07 -0.0065628277 0 13823000 -0.0065628281 -0.0065628281 1.3046764e-07 1.7852925e-06 -9.3920357e-07 -4.5468604e-07 -0.0065628281 0 13823100 -0.0065628285 -0.0065628285 1.2769438e-07 1.7472236e-06 -9.1913565e-07 -4.450048e-07 -0.0065628285 0 13823200 -0.0065628289 -0.0065628289 1.2498435e-07 1.7102078e-06 -8.9963028e-07 -4.3562448e-07 -0.0065628289 0 13823300 -0.0065628293 -0.0065628293 1.2233643e-07 1.6742121e-06 -8.8066935e-07 -4.2653341e-07 -0.0065628293 0 13823400 -0.0065628297 -0.0065628297 1.1974951e-07 1.6392043e-06 -8.6223535e-07 -4.1772046e-07 -0.0065628297 0 13823500 -0.0065628301 -0.0065628301 1.1722246e-07 1.6051538e-06 -8.443114e-07 -4.0917501e-07 -0.0065628301 0 13823600 -0.0065628305 -0.0065628305 1.1475412e-07 1.5720305e-06 -8.2688124e-07 -4.0088693e-07 -0.0065628305 0 13823700 -0.0065628308 -0.0065628308 1.1234334e-07 1.5398057e-06 -8.0992914e-07 -3.9284652e-07 -0.0065628308 0 13823800 -0.0065628312 -0.0065628312 1.0998899e-07 1.5084514e-06 -7.9343993e-07 -3.8504452e-07 -0.0065628312 0 13823900 -0.0065628316 -0.0065628316 1.0768988e-07 1.4779407e-06 -7.7739899e-07 -3.7747208e-07 -0.0065628316 0 13824000 -0.0065628319 -0.0065628319 1.0544489e-07 1.4482476e-06 -7.6179219e-07 -3.7012075e-07 -0.0065628319 0 13824100 -0.0065628323 -0.0065628323 1.0325284e-07 1.4193468e-06 -7.4660587e-07 -3.6298242e-07 -0.0065628323 0 13824200 -0.0065628326 -0.0065628326 1.0111259e-07 1.391214e-06 -7.3182687e-07 -3.5604938e-07 -0.0065628326 0 13824300 -0.0065628329 -0.0065628329 9.9023019e-08 1.3638257e-06 -7.1744248e-07 -3.4931419e-07 -0.0065628329 0 13824400 -0.0065628333 -0.0065628333 9.6982995e-08 1.3371591e-06 -7.0344039e-07 -3.4276975e-07 -0.0065628333 0 13824500 -0.0065628336 -0.0065628336 9.4991379e-08 1.3111922e-06 -6.8980878e-07 -3.364093e-07 -0.0065628336 0 13824600 -0.0065628339 -0.0065628339 9.3047084e-08 1.2859037e-06 -6.7653614e-07 -3.3022632e-07 -0.0065628339 0 13824700 -0.0065628342 -0.0065628342 9.1149014e-08 1.261273e-06 -6.6361144e-07 -3.2421456e-07 -0.0065628342 0 13824800 -0.0065628345 -0.0065628345 8.9296095e-08 1.2372803e-06 -6.5102397e-07 -3.1836807e-07 -0.0065628345 0 13824900 -0.0065628349 -0.0065628349 8.7487246e-08 1.2139062e-06 -6.387634e-07 -3.1268111e-07 -0.0065628349 0 13825000 -0.0065628352 -0.0065628352 8.5721443e-08 1.1911322e-06 -6.2681973e-07 -3.0714817e-07 -0.0065628352 0 13825100 -0.0065628355 -0.0065628355 8.399764e-08 1.1689403e-06 -6.1518334e-07 -3.0176401e-07 -0.0065628355 0 13825200 -0.0065628357 -0.0065628357 8.2314837e-08 1.1473129e-06 -6.0384487e-07 -2.9652354e-07 -0.0065628357 0 13825300 -0.006562836 -0.006562836 8.0672021e-08 1.1262333e-06 -5.9279533e-07 -2.9142194e-07 -0.006562836 0 13825400 -0.0065628363 -0.0065628363 7.9068219e-08 1.1056852e-06 -5.8202598e-07 -2.8645454e-07 -0.0065628363 0 13825500 -0.0065628366 -0.0065628366 7.7502478e-08 1.0856527e-06 -5.7152842e-07 -2.8161686e-07 -0.0065628366 0 13825600 -0.0065628369 -0.0065628369 7.5973852e-08 1.0661206e-06 -5.6129449e-07 -2.7690459e-07 -0.0065628369 0 13825700 -0.0065628372 -0.0065628372 7.4481419e-08 1.0470742e-06 -5.5131631e-07 -2.7231362e-07 -0.0065628372 0 13825800 -0.0065628374 -0.0065628374 7.3024272e-08 1.0284991e-06 -5.4158626e-07 -2.6783998e-07 -0.0065628374 0 13825900 -0.0065628377 -0.0065628377 7.1601519e-08 1.0103814e-06 -5.3209701e-07 -2.6347984e-07 -0.0065628377 0 13826000 -0.006562838 -0.006562838 7.0212306e-08 9.9270786e-07 -5.2284139e-07 -2.5922955e-07 -0.006562838 0 13826100 -0.0065628382 -0.0065628382 6.8855777e-08 9.7546542e-07 -5.1381252e-07 -2.5508557e-07 -0.0065628382 0 13826200 -0.0065628385 -0.0065628385 6.7531104e-08 9.5864155e-07 -5.0500374e-07 -2.5104451e-07 -0.0065628385 0 13826300 -0.0065628387 -0.0065628387 6.6237472e-08 9.4222411e-07 -4.9640859e-07 -2.471031e-07 -0.0065628387 0 13826400 -0.006562839 -0.006562839 6.4974093e-08 9.2620132e-07 -4.8802083e-07 -2.432582e-07 -0.006562839 0 13826500 -0.0065628392 -0.0065628392 6.3740189e-08 9.1056178e-07 -4.7983443e-07 -2.3950678e-07 -0.0065628392 0 13826600 -0.0065628395 -0.0065628395 6.2535001e-08 8.9529449e-07 -4.7184355e-07 -2.3584595e-07 -0.0065628395 0 13826700 -0.0065628397 -0.0065628397 6.1357801e-08 8.8038876e-07 -4.640425e-07 -2.3227286e-07 -0.0065628397 0 13826800 -0.00656284 -0.00656284 6.0207854e-08 8.6583425e-07 -4.5642585e-07 -2.2878484e-07 -0.00656284 0 13826900 -0.0065628402 -0.0065628402 5.9084469e-08 8.5162096e-07 -4.4898827e-07 -2.2537928e-07 -0.0065628402 0 13827000 -0.0065628404 -0.0065628404 5.7986946e-08 8.3773914e-07 -4.4172464e-07 -2.2205367e-07 -0.0065628404 0 13827100 -0.0065628407 -0.0065628407 5.691463e-08 8.2417945e-07 -4.3462999e-07 -2.1880556e-07 -0.0065628407 0 13827200 -0.0065628409 -0.0065628409 5.5866863e-08 8.1093276e-07 -4.2769952e-07 -2.1563264e-07 -0.0065628409 0 13827300 -0.0065628411 -0.0065628411 5.4842999e-08 7.9799027e-07 -4.2092858e-07 -2.1253269e-07 -0.0065628411 0 13827400 -0.0065628414 -0.0065628414 5.3842427e-08 7.8534341e-07 -4.1431264e-07 -2.0950349e-07 -0.0065628414 0 13827500 -0.0065628416 -0.0065628416 5.2864535e-08 7.7298394e-07 -4.0784736e-07 -2.0654298e-07 -0.0065628416 0 13827600 -0.0065628418 -0.0065628418 5.1908749e-08 7.6090384e-07 -4.0152849e-07 -2.036491e-07 -0.0065628418 0 13827700 -0.006562842 -0.006562842 5.0974483e-08 7.4909532e-07 -3.9535193e-07 -2.0081994e-07 -0.006562842 0 13827800 -0.0065628423 -0.0065628423 5.0061174e-08 7.3755086e-07 -3.8931373e-07 -1.9805361e-07 -0.0065628423 0 13827900 -0.0065628425 -0.0065628425 4.9168275e-08 7.2626316e-07 -3.8341005e-07 -1.9534829e-07 -0.0065628425 0 13828000 -0.0065628427 -0.0065628427 4.8295275e-08 7.1522517e-07 -3.7763715e-07 -1.927022e-07 -0.0065628427 0 13828100 -0.0065628429 -0.0065628429 4.7441642e-08 7.0443001e-07 -3.7199142e-07 -1.9011366e-07 -0.0065628429 0 13828200 -0.0065628431 -0.0065628431 4.6606871e-08 6.9387105e-07 -3.6646937e-07 -1.8758106e-07 -0.0065628431 0 13828300 -0.0065628433 -0.0065628433 4.5790483e-08 6.8354187e-07 -3.6106763e-07 -1.8510278e-07 -0.0065628433 0 13828400 -0.0065628435 -0.0065628435 4.4991992e-08 6.7343618e-07 -3.5578289e-07 -1.8267732e-07 -0.0065628435 0 13828500 -0.0065628437 -0.0065628437 4.4210936e-08 6.6354797e-07 -3.5061198e-07 -1.8030317e-07 -0.0065628437 0 13828600 -0.0065628439 -0.0065628439 4.3446863e-08 6.5387134e-07 -3.4555182e-07 -1.7797892e-07 -0.0065628439 0 13828700 -0.0065628441 -0.0065628441 4.2699346e-08 6.4440064e-07 -3.4059941e-07 -1.7570319e-07 -0.0065628441 0 13828800 -0.0065628443 -0.0065628443 4.196794e-08 6.3513031e-07 -3.3575185e-07 -1.7347464e-07 -0.0065628443 0 13828900 -0.0065628445 -0.0065628445 4.1252229e-08 6.2605501e-07 -3.3100635e-07 -1.7129197e-07 -0.0065628445 0 13829000 -0.0065628447 -0.0065628447 4.0551819e-08 6.1716956e-07 -3.2636016e-07 -1.6915394e-07 -0.0065628447 0 13829100 -0.0065628449 -0.0065628449 3.9866312e-08 6.0846892e-07 -3.2181064e-07 -1.6705935e-07 -0.0065628449 0 13829200 -0.0065628451 -0.0065628451 3.9195333e-08 5.9994823e-07 -3.1735524e-07 -1.6500699e-07 -0.0065628451 0 13829300 -0.0065628453 -0.0065628453 3.8538492e-08 5.9160272e-07 -3.1299147e-07 -1.6299578e-07 -0.0065628453 0 13829400 -0.0065628455 -0.0065628455 3.7895434e-08 5.834278e-07 -3.0871691e-07 -1.6102458e-07 -0.0065628455 0 13829500 -0.0065628457 -0.0065628457 3.7265815e-08 5.7541904e-07 -3.0452924e-07 -1.5909235e-07 -0.0065628457 0 13829583 -0.0065628458 -0.0065628458 3.6753182e-08 5.6889482e-07 -3.0111782e-07 -1.5751745e-07 -0.0065628458 0 Loop time of 44.1537 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656280369931 -0.00656284581353 -0.00656284581538 Force two-norm initial, final = 1.31868e-05 1.35871e-06 Force max component initial, final = 1.11566e-05 2.32637e-07 Final line search alpha, max atom move = 1 2.32637e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.531 | 39.531 | 39.531 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0683 | 1.0683 | 1.0683 | 0.0 | 2.42 Output | 0.080878 | 0.080878 | 0.080878 | 0.0 | 0.18 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.29 Other | | 3.345 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13829583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13829583 -0.0065621985 -0.0065621985 0.00092737135 -0.0003043198 0.00068773048 0.0023987034 -0.0065621985 0 13829600 -0.0065621989 -0.0065621989 7.9973009e-05 -0.00029301056 5.674585e-05 0.00047618374 -0.0065621989 0 13829700 -0.0065621993 -0.0065621993 1.6516008e-07 1.573547e-06 -7.18402e-07 -3.5966481e-07 -0.0065621993 0 13829800 -0.0065621997 -0.0065621997 1.6183707e-07 2.0680099e-06 -1.0771331e-06 -5.0536559e-07 -0.0065621997 0 13829900 -0.0065622001 -0.0065622001 1.5827985e-07 2.0209518e-06 -1.0530789e-06 -4.930334e-07 -0.0065622001 0 13830000 -0.0065622005 -0.0065622005 1.5479881e-07 1.9739761e-06 -1.0284486e-06 -4.8113109e-07 -0.0065622005 0 13830100 -0.0065622009 -0.0065622009 1.5139472e-07 1.9283679e-06 -1.0045466e-06 -4.6963721e-07 -0.0065622009 0 13830200 -0.0065622013 -0.0065622013 1.4806669e-07 1.8840867e-06 -9.8135224e-07 -4.5853435e-07 -0.0065622013 0 13830300 -0.0065622017 -0.0065622017 1.4481375e-07 1.8410894e-06 -9.5884196e-07 -4.4780619e-07 -0.0065622017 0 13830400 -0.006562202 -0.006562202 1.4163482e-07 1.7993347e-06 -9.3699301e-07 -4.3743721e-07 -0.006562202 0 13830500 -0.0065622024 -0.0065622024 1.3852886e-07 1.7587826e-06 -9.1578341e-07 -4.2741261e-07 -0.0065622024 0 13830600 -0.0065622027 -0.0065622027 1.3549469e-07 1.7193945e-06 -8.9519202e-07 -4.1771836e-07 -0.0065622027 0 13830700 -0.0065622031 -0.0065622031 1.3253118e-07 1.681133e-06 -8.7519843e-07 -4.0834102e-07 -0.0065622031 0 13830800 -0.0065622034 -0.0065622034 1.2963709e-07 1.6439621e-06 -8.5578301e-07 -3.9926786e-07 -0.0065622034 0 13830900 -0.0065622037 -0.0065622037 1.268112e-07 1.6078471e-06 -8.3692679e-07 -3.9048671e-07 -0.0065622037 0 13831000 -0.006562204 -0.006562204 1.2405224e-07 1.5727542e-06 -8.186115e-07 -3.8198601e-07 -0.006562204 0 13831100 -0.0065622044 -0.0065622044 1.2135898e-07 1.5386511e-06 -8.0081948e-07 -3.7375468e-07 -0.0065622044 0 13831200 -0.0065622047 -0.0065622047 1.1873011e-07 1.5055063e-06 -7.8353376e-07 -3.6578219e-07 -0.0065622047 0 13831300 -0.006562205 -0.006562205 1.1616436e-07 1.4732895e-06 -7.6673794e-07 -3.5805848e-07 -0.006562205 0 13831400 -0.0065622053 -0.0065622053 1.1366042e-07 1.4419714e-06 -7.5041616e-07 -3.5057398e-07 -0.0065622053 0 13831500 -0.0065622055 -0.0065622055 1.1121701e-07 1.4115237e-06 -7.3455318e-07 -3.4331951e-07 -0.0065622055 0 13831600 -0.0065622058 -0.0065622058 1.0883283e-07 1.3819191e-06 -7.1913425e-07 -3.3628633e-07 -0.0065622058 0 13831700 -0.0065622061 -0.0065622061 1.065066e-07 1.353131e-06 -7.0414517e-07 -3.2946607e-07 -0.0065622061 0 13831800 -0.0065622064 -0.0065622064 1.0423705e-07 1.3251341e-06 -6.8957219e-07 -3.2285074e-07 -0.0065622064 0 13831900 -0.0065622067 -0.0065622067 1.0202289e-07 1.2979035e-06 -6.7540208e-07 -3.1643272e-07 -0.0065622067 0 13832000 -0.0065622069 -0.0065622069 9.9862872e-08 1.2714154e-06 -6.6162205e-07 -3.1020469e-07 -0.0065622069 0 13832100 -0.0065622072 -0.0065622072 9.7755745e-08 1.2456467e-06 -6.4821975e-07 -3.0415969e-07 -0.0065622072 0 13832200 -0.0065622074 -0.0065622074 9.5700279e-08 1.2205751e-06 -6.3518325e-07 -2.9829102e-07 -0.0065622074 0 13832300 -0.0065622077 -0.0065622077 9.369525e-08 1.1961791e-06 -6.2250104e-07 -2.9259229e-07 -0.0065622077 0 13832400 -0.0065622079 -0.0065622079 9.1739467e-08 1.1724378e-06 -6.10162e-07 -2.8705736e-07 -0.0065622079 0 13832500 -0.0065622082 -0.0065622082 8.9831733e-08 1.149331e-06 -5.9815541e-07 -2.8168039e-07 -0.0065622082 0 13832600 -0.0065622084 -0.0065622084 8.797089e-08 1.1268393e-06 -5.8647088e-07 -2.7645574e-07 -0.0065622084 0 13832700 -0.0065622087 -0.0065622087 8.6155787e-08 1.1049438e-06 -5.7509839e-07 -2.7137805e-07 -0.0065622087 0 13832800 -0.0065622089 -0.0065622089 8.4385294e-08 1.0836263e-06 -5.6402826e-07 -2.6644215e-07 -0.0065622089 0 13832900 -0.0065622091 -0.0065622091 8.2658304e-08 1.0628691e-06 -5.5325114e-07 -2.6164307e-07 -0.0065622091 0 13833000 -0.0065622094 -0.0065622094 8.0973734e-08 1.0426553e-06 -5.4275798e-07 -2.569761e-07 -0.0065622094 0 13833100 -0.0065622096 -0.0065622096 7.9330511e-08 1.0229683e-06 -5.3254007e-07 -2.5243667e-07 -0.0065622096 0 13833200 -0.0065622098 -0.0065622098 7.7727589e-08 1.0037921e-06 -5.2258895e-07 -2.4802041e-07 -0.0065622098 0 13833300 -0.00656221 -0.00656221 7.6163934e-08 9.8511144e-07 -5.1289648e-07 -2.4372316e-07 -0.00656221 0 13833400 -0.0065622102 -0.0065622102 7.463856e-08 9.6691127e-07 -5.0345474e-07 -2.3954085e-07 -0.0065622102 0 13833500 -0.0065622105 -0.0065622105 7.3150477e-08 9.4917719e-07 -4.9425613e-07 -2.3546963e-07 -0.0065622105 0 13833600 -0.0065622107 -0.0065622107 7.1698714e-08 9.3189524e-07 -4.8529329e-07 -2.3150581e-07 -0.0065622107 0 13833700 -0.0065622109 -0.0065622109 7.0282339e-08 9.1505188e-07 -4.7655907e-07 -2.276458e-07 -0.0065622109 0 13833800 -0.0065622111 -0.0065622111 6.8900433e-08 8.9863405e-07 -4.6804659e-07 -2.2388616e-07 -0.0065622111 0 13833900 -0.0065622113 -0.0065622113 6.7552088e-08 8.8262909e-07 -4.597492e-07 -2.2022363e-07 -0.0065622113 0 13834000 -0.0065622115 -0.0065622115 6.6236432e-08 8.6702476e-07 -4.5166043e-07 -2.1665503e-07 -0.0065622115 0 13834100 -0.0065622117 -0.0065622117 6.495262e-08 8.5180921e-07 -4.4377406e-07 -2.1317729e-07 -0.0065622117 0 13834200 -0.0065622119 -0.0065622119 6.3699798e-08 8.3697098e-07 -4.3608407e-07 -2.0978751e-07 -0.0065622119 0 13834300 -0.0065622121 -0.0065622121 6.2477145e-08 8.2249892e-07 -4.2858463e-07 -2.0648285e-07 -0.0065622121 0 13834400 -0.0065622123 -0.0065622123 6.1283884e-08 8.0838233e-07 -4.2127008e-07 -2.032606e-07 -0.0065622123 0 13834500 -0.0065622125 -0.0065622125 6.0119219e-08 7.9461078e-07 -4.1413498e-07 -2.0011815e-07 -0.0065622125 0 13834600 -0.0065622127 -0.0065622127 5.898241e-08 7.8117423e-07 -4.0717403e-07 -1.9705297e-07 -0.0065622127 0 13834700 -0.0065622129 -0.0065622129 5.7872704e-08 7.6806291e-07 -4.0038214e-07 -1.9406266e-07 -0.0065622129 0 13834800 -0.006562213 -0.006562213 5.6789383e-08 7.5526738e-07 -3.9375437e-07 -1.9114487e-07 -0.006562213 0 13834900 -0.0065622132 -0.0065622132 5.5731751e-08 7.4277851e-07 -3.8728591e-07 -1.8829735e-07 -0.0065622132 0 13835000 -0.0065622134 -0.0065622134 5.469912e-08 7.3058744e-07 -3.8097214e-07 -1.8551795e-07 -0.0065622134 0 13835100 -0.0065622136 -0.0065622136 5.3690822e-08 7.1868562e-07 -3.7480859e-07 -1.8280456e-07 -0.0065622136 0 13835200 -0.0065622138 -0.0065622138 5.2706209e-08 7.0706472e-07 -3.687909e-07 -1.8015519e-07 -0.0065622138 0 13835300 -0.0065622139 -0.0065622139 5.1744646e-08 6.9571671e-07 -3.6291489e-07 -1.7756789e-07 -0.0065622139 0 13835400 -0.0065622141 -0.0065622141 5.0805529e-08 6.8463383e-07 -3.5717648e-07 -1.7504077e-07 -0.0065622141 0 13835500 -0.0065622143 -0.0065622143 4.9888253e-08 6.7380852e-07 -3.5157172e-07 -1.7257204e-07 -0.0065622143 0 13835600 -0.0065622145 -0.0065622145 4.8992232e-08 6.6323347e-07 -3.4609683e-07 -1.7015995e-07 -0.0065622145 0 13835700 -0.0065622146 -0.0065622146 4.8116907e-08 6.5290162e-07 -3.4074808e-07 -1.6780282e-07 -0.0065622146 0 13835800 -0.0065622148 -0.0065622148 4.7261718e-08 6.4280611e-07 -3.3552192e-07 -1.6549903e-07 -0.0065622148 0 13835900 -0.006562215 -0.006562215 4.6426131e-08 6.329403e-07 -3.3041488e-07 -1.6324702e-07 -0.006562215 0 13836000 -0.0065622151 -0.0065622151 4.5609628e-08 6.2329775e-07 -3.2542361e-07 -1.6104526e-07 -0.0065622151 0 13836100 -0.0065622153 -0.0065622153 4.481169e-08 6.1387224e-07 -3.2054486e-07 -1.5889231e-07 -0.0065622153 0 13836200 -0.0065622155 -0.0065622155 4.4031822e-08 6.046577e-07 -3.1577548e-07 -1.5678676e-07 -0.0065622155 0 13836300 -0.0065622156 -0.0065622156 4.3269559e-08 5.956483e-07 -3.1111241e-07 -1.5472721e-07 -0.0065622156 0 13836400 -0.0065622158 -0.0065622158 4.2524423e-08 5.8683836e-07 -3.0655272e-07 -1.5271237e-07 -0.0065622158 0 13836500 -0.0065622159 -0.0065622159 4.1795955e-08 5.7822237e-07 -3.0209352e-07 -1.5074098e-07 -0.0065622159 0 13836600 -0.0065622161 -0.0065622161 4.1083725e-08 5.6979502e-07 -2.9773206e-07 -1.4881178e-07 -0.0065622161 0 13836700 -0.0065622163 -0.0065622163 4.038729e-08 5.6155112e-07 -2.9346563e-07 -1.4692361e-07 -0.0065622163 0 13836800 -0.0065622164 -0.0065622164 3.970624e-08 5.5348568e-07 -2.8929165e-07 -1.4507531e-07 -0.0065622164 0 13836900 -0.0065622166 -0.0065622166 3.9040161e-08 5.4559381e-07 -2.8520758e-07 -1.4326575e-07 -0.0065622166 0 13837000 -0.0065622167 -0.0065622167 3.8388669e-08 5.3787086e-07 -2.8121096e-07 -1.4149389e-07 -0.0065622167 0 13837100 -0.0065622169 -0.0065622169 3.7751367e-08 5.3031221e-07 -2.7729944e-07 -1.3975867e-07 -0.0065622169 0 13837200 -0.006562217 -0.006562217 3.7127888e-08 5.2291346e-07 -2.7347072e-07 -1.3805907e-07 -0.006562217 0 13837300 -0.0065622172 -0.0065622172 3.6517872e-08 5.1567031e-07 -2.6972256e-07 -1.3639414e-07 -0.0065622172 0 13837400 -0.0065622173 -0.0065622173 3.5920964e-08 5.0857861e-07 -2.6605279e-07 -1.3476292e-07 -0.0065622173 0 13837500 -0.0065622175 -0.0065622175 3.5336818e-08 5.016343e-07 -2.6245934e-07 -1.3316452e-07 -0.0065622175 0 13837600 -0.0065622176 -0.0065622176 3.4765099e-08 4.9483349e-07 -2.5894015e-07 -1.3159804e-07 -0.0065622176 0 13837700 -0.0065622178 -0.0065622178 3.4205486e-08 4.8817237e-07 -2.5549327e-07 -1.3006264e-07 -0.0065622178 0 13837800 -0.0065622179 -0.0065622179 3.365767e-08 4.8164725e-07 -2.5211676e-07 -1.2855748e-07 -0.0065622179 0 13837900 -0.006562218 -0.006562218 3.3121325e-08 4.7525454e-07 -2.488088e-07 -1.2708177e-07 -0.006562218 0 13838000 -0.0065622182 -0.0065622182 3.2596179e-08 4.6899081e-07 -2.4556756e-07 -1.2563471e-07 -0.0065622182 0 13838100 -0.0065622183 -0.0065622183 3.2081921e-08 4.6285267e-07 -2.4239132e-07 -1.2421559e-07 -0.0065622183 0 13838200 -0.0065622185 -0.0065622185 3.1578291e-08 4.5683687e-07 -2.3927837e-07 -1.2282363e-07 -0.0065622185 0 13838300 -0.0065622186 -0.0065622186 3.1084996e-08 4.5094023e-07 -2.3622707e-07 -1.2145818e-07 -0.0065622186 0 13838400 -0.0065622187 -0.0065622187 3.0601779e-08 4.4515968e-07 -2.3323584e-07 -1.201185e-07 -0.0065622187 0 13838500 -0.0065622189 -0.0065622189 3.0128373e-08 4.3949224e-07 -2.3030312e-07 -1.1880399e-07 -0.0065622189 0 13838600 -0.006562219 -0.006562219 2.9664548e-08 4.33935e-07 -2.274274e-07 -1.1751396e-07 -0.006562219 0 13838700 -0.0065622191 -0.0065622191 2.9210041e-08 4.2848517e-07 -2.2460725e-07 -1.162478e-07 -0.0065622191 0 13838800 -0.0065622193 -0.0065622193 2.8764627e-08 4.2314e-07 -2.2184123e-07 -1.1500489e-07 -0.0065622193 0 13838900 -0.0065622194 -0.0065622194 2.832806e-08 4.1789685e-07 -2.1912798e-07 -1.1378469e-07 -0.0065622194 0 13839000 -0.0065622195 -0.0065622195 2.7900129e-08 4.1275316e-07 -2.1646618e-07 -1.1258659e-07 -0.0065622195 0 13839100 -0.0065622197 -0.0065622197 2.7480618e-08 4.0770641e-07 -2.138545e-07 -1.1141005e-07 -0.0065622197 0 13839200 -0.0065622198 -0.0065622198 2.7069298e-08 4.0275418e-07 -2.1129172e-07 -1.1025457e-07 -0.0065622198 0 13839300 -0.0065622199 -0.0065622199 2.6665992e-08 3.9789414e-07 -2.087766e-07 -1.0911956e-07 -0.0065622199 0 13839400 -0.0065622201 -0.0065622201 2.6270468e-08 3.9312397e-07 -2.0630798e-07 -1.0800458e-07 -0.0065622201 0 13839500 -0.0065622202 -0.0065622202 2.5882559e-08 3.8844146e-07 -2.0388467e-07 -1.0690911e-07 -0.0065622202 0 13839583 -0.0065622203 -0.0065622203 2.5566224e-08 3.8462e-07 -2.0190697e-07 -1.0601437e-07 -0.0065622203 0 Loop time of 43.9388 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656219854574 -0.00656222029233 -0.00656222029359 Force two-norm initial, final = 6.9639e-06 1.12355e-06 Force max component initial, final = 6.33406e-06 1.7488e-07 Final line search alpha, max atom move = 1 1.7488e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.508 | 39.508 | 39.508 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0965 | 1.0965 | 1.0965 | 0.0 | 2.50 Output | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.05 Modify | 0.051661 | 0.051661 | 0.051661 | 0.0 | 0.12 Other | | 3.263 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13839583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13839583 -0.0065623981 -0.0065623981 -0.00024246379 0.00019198673 -0.00022067795 -0.00069870013 -0.0065623981 0 13839600 -0.0065623982 -0.0065623982 -2.0892871e-05 0.00011455265 -3.3588856e-05 -0.0001436424 -0.0065623982 0 13839700 -0.0065623983 -0.0065623983 -1.9469698e-08 1.572886e-07 -1.4905181e-07 -6.6645881e-08 -0.0065623983 0 13839800 -0.0065623984 -0.0065623984 -1.880729e-08 -5.9480711e-08 2.4728843e-08 -2.1670002e-08 -0.0065623984 0 13839900 -0.0065623985 -0.0065623985 -1.7985009e-08 -5.2908049e-08 2.1688341e-08 -2.273532e-08 -0.0065623985 0 13840000 -0.0065623986 -0.0065623986 -1.7192405e-08 -4.6029318e-08 1.8200344e-08 -2.3748242e-08 -0.0065623986 0 13840100 -0.0065623987 -0.0065623987 -1.6429116e-08 -3.940855e-08 1.4842365e-08 -2.4721163e-08 -0.0065623987 0 13840200 -0.0065623988 -0.0065623988 -1.5694076e-08 -3.3038523e-08 1.1611672e-08 -2.5655376e-08 -0.0065623988 0 13840300 -0.006562399 -0.006562399 -1.4986241e-08 -2.6910629e-08 8.5039428e-09 -2.6552035e-08 -0.006562399 0 13840400 -0.0065623991 -0.0065623991 -1.4304652e-08 -2.1016621e-08 5.5149741e-09 -2.741231e-08 -0.0065623991 0 13840500 -0.0065623992 -0.0065623992 -1.3648334e-08 -1.5348464e-08 2.6407664e-09 -2.8237304e-08 -0.0065623992 0 13840600 -0.0065623993 -0.0065623993 -1.3016384e-08 -9.8984311e-09 -1.2261106e-10 -2.902811e-08 -0.0065623993 0 13840700 -0.0065623994 -0.0065623994 -1.2407921e-08 -4.6590428e-09 -2.778928e-09 -2.9785794e-08 -0.0065623994 0 13840800 -0.0065623995 -0.0065623995 -1.18221e-08 3.7689675e-10 -5.3318179e-09 -3.0511379e-08 -0.0065623995 0 13840900 -0.0065623996 -0.0065623996 -1.1258119e-08 5.2163695e-09 -7.7848312e-09 -3.1205895e-08 -0.0065623996 0 13841000 -0.0065623997 -0.0065623997 -1.071519e-08 9.8661085e-09 -1.0141352e-08 -3.1870326e-08 -0.0065623997 0 13841100 -0.0065623998 -0.0065623998 -1.0192561e-08 1.4332626e-08 -1.2404696e-08 -3.2505613e-08 -0.0065623998 0 13841200 -0.0065623999 -0.0065623999 -9.6894948e-09 1.8622209e-08 -1.4578017e-08 -3.3112676e-08 -0.0065623999 0 13841300 -0.0065624 -0.0065624 -9.2053145e-09 2.2740928e-08 -1.666441e-08 -3.3692462e-08 -0.0065624 0 13841400 -0.0065624001 -0.0065624001 -8.739342e-09 2.6694655e-08 -1.8666858e-08 -3.4245824e-08 -0.0065624001 0 13841500 -0.0065624002 -0.0065624002 -8.2909243e-09 3.0489047e-08 -2.0588203e-08 -3.4773617e-08 -0.0065624002 0 13841600 -0.0065624003 -0.0065624003 -7.8594376e-09 3.4129604e-08 -2.2431241e-08 -3.5276675e-08 -0.0065624003 0 13841700 -0.0065624004 -0.0065624004 -7.4443069e-09 3.7621583e-08 -2.4198674e-08 -3.575583e-08 -0.0065624004 0 13841800 -0.0065624005 -0.0065624005 -7.0449306e-09 4.0970116e-08 -2.5893063e-08 -3.6211844e-08 -0.0065624005 0 13841900 -0.0065624006 -0.0065624006 -6.6607612e-09 4.4180142e-08 -2.7516934e-08 -3.6645492e-08 -0.0065624006 0 13842000 -0.0065624007 -0.0065624007 -6.2912624e-09 4.7256427e-08 -2.90727e-08 -3.7057514e-08 -0.0065624007 0 13842100 -0.0065624008 -0.0065624008 -5.9359218e-09 5.0203581e-08 -3.0562704e-08 -3.7448642e-08 -0.0065624008 0 13842200 -0.0065624009 -0.0065624009 -5.5942449e-09 5.3026059e-08 -3.1989226e-08 -3.7819568e-08 -0.0065624009 0 13842300 -0.006562401 -0.006562401 -5.2657341e-09 5.5728171e-08 -3.3354424e-08 -3.8170949e-08 -0.006562401 0 13842400 -0.0065624011 -0.0065624011 -4.9499521e-09 5.831406e-08 -3.466044e-08 -3.8503476e-08 -0.0065624011 0 13842500 -0.0065624012 -0.0065624012 -4.6464447e-09 6.0787746e-08 -3.5909299e-08 -3.8817781e-08 -0.0065624012 0 13842600 -0.0065624013 -0.0065624013 -4.3547769e-09 6.3153113e-08 -3.7102972e-08 -3.9114472e-08 -0.0065624013 0 13842700 -0.0065624014 -0.0065624014 -4.0745423e-09 6.541391e-08 -3.8243378e-08 -3.9394159e-08 -0.0065624014 0 13842800 -0.0065624015 -0.0065624015 -3.8053342e-09 6.7573773e-08 -3.9332352e-08 -3.9657424e-08 -0.0065624015 0 13842900 -0.0065624016 -0.0065624016 -3.5467771e-09 6.9636168e-08 -4.0371678e-08 -3.9904821e-08 -0.0065624016 0 13843000 -0.0065624017 -0.0065624017 -3.2984977e-09 7.1604514e-08 -4.136309e-08 -4.0136917e-08 -0.0065624017 0 13843100 -0.0065624018 -0.0065624018 -3.060135e-09 7.3482051e-08 -4.2308229e-08 -4.0354227e-08 -0.0065624018 0 13843200 -0.0065624019 -0.0065624019 -2.831341e-09 7.5271968e-08 -4.3208714e-08 -4.0557277e-08 -0.0065624019 0 13843300 -0.006562402 -0.006562402 -2.6117976e-09 7.6977284e-08 -4.4066105e-08 -4.0746572e-08 -0.006562402 0 13843400 -0.0065624021 -0.0065624021 -2.4011625e-09 7.8600964e-08 -4.4881892e-08 -4.0922559e-08 -0.0065624021 0 13843500 -0.0065624022 -0.0065624022 -2.1991547e-09 8.0145832e-08 -4.5657542e-08 -4.1085754e-08 -0.0065624022 0 13843600 -0.0065624022 -0.0065624022 -2.005448e-09 8.1614665e-08 -4.6394429e-08 -4.123658e-08 -0.0065624022 0 13843700 -0.0065624023 -0.0065624023 -1.8197601e-09 8.3010127e-08 -4.7093941e-08 -4.1375467e-08 -0.0065624023 0 13843800 -0.0065624024 -0.0065624024 -1.6418272e-09 8.4334778e-08 -4.7757373e-08 -4.1502886e-08 -0.0065624024 0 13843900 -0.0065624025 -0.0065624025 -1.4713655e-09 8.5591077e-08 -4.8385981e-08 -4.1619193e-08 -0.0065624025 0 13844000 -0.0065624026 -0.0065624026 -1.3081205e-09 8.6781467e-08 -4.8980998e-08 -4.172483e-08 -0.0065624026 0 13844100 -0.0065624027 -0.0065624027 -1.1518441e-09 8.7908233e-08 -4.954361e-08 -4.1820155e-08 -0.0065624027 0 13844200 -0.0065624028 -0.0065624028 -1.0023034e-09 8.8973612e-08 -5.0074968e-08 -4.1905555e-08 -0.0065624028 0 13844300 -0.0065624029 -0.0065624029 -8.5924265e-10 8.9979791e-08 -5.0576139e-08 -4.198138e-08 -0.0065624029 0 13844400 -0.006562403 -0.006562403 -7.2246503e-10 9.0928837e-08 -5.1048232e-08 -4.2048001e-08 -0.006562403 0 13844500 -0.0065624031 -0.0065624031 -5.9172938e-10 9.1822792e-08 -5.1492248e-08 -4.2105732e-08 -0.0065624031 0 13844600 -0.0065624031 -0.0065624031 -4.6683745e-10 9.2663605e-08 -5.1909191e-08 -4.2154926e-08 -0.0065624031 0 13844700 -0.0065624032 -0.0065624032 -3.4758669e-10 9.345315e-08 -5.2300037e-08 -4.2195873e-08 -0.0065624032 0 13844800 -0.0065624033 -0.0065624033 -2.3377949e-10 9.4193255e-08 -5.2665701e-08 -4.2228893e-08 -0.0065624033 0 13844900 -0.0065624034 -0.0065624034 -1.2522458e-10 9.4885682e-08 -5.3007077e-08 -4.2254278e-08 -0.0065624034 0 13845000 -0.0065624035 -0.0065624035 -2.1748728e-11 9.5532141e-08 -5.3325055e-08 -4.2272333e-08 -0.0065624035 0 13845100 -0.0065624036 -0.0065624036 7.6831932e-11 9.6134257e-08 -5.3620455e-08 -4.2283306e-08 -0.0065624036 0 13845200 -0.0065624037 -0.0065624037 1.7068615e-10 9.6693648e-08 -5.3894102e-08 -4.2287487e-08 -0.0065624037 0 13845300 -0.0065624038 -0.0065624038 2.5997438e-10 9.7211818e-08 -5.4146764e-08 -4.2285131e-08 -0.0065624038 0 13845400 -0.0065624038 -0.0065624038 3.4485346e-10 9.7690266e-08 -5.437922e-08 -4.2276486e-08 -0.0065624038 0 13845500 -0.0065624039 -0.0065624039 4.2548254e-10 9.8130419e-08 -5.4592183e-08 -4.2261788e-08 -0.0065624039 0 13845600 -0.006562404 -0.006562404 5.0201613e-10 9.8533688e-08 -5.4786362e-08 -4.2241278e-08 -0.006562404 0 13845700 -0.0065624041 -0.0065624041 5.7456794e-10 9.8901358e-08 -5.4962455e-08 -4.2215199e-08 -0.0065624041 0 13845800 -0.0065624042 -0.0065624042 6.433134e-10 9.9234786e-08 -5.5121109e-08 -4.2183737e-08 -0.0065624042 0 13845900 -0.0065624043 -0.0065624043 7.0836165e-10 9.9535185e-08 -5.5262964e-08 -4.2147135e-08 -0.0065624043 0 13846000 -0.0065624043 -0.0065624043 7.6984953e-10 9.9803764e-08 -5.5388636e-08 -4.210558e-08 -0.0065624043 0 13846100 -0.0065624044 -0.0065624044 8.2790272e-10 1.000417e-07 -5.5498726e-08 -4.2059267e-08 -0.0065624044 0 13846200 -0.0065624045 -0.0065624045 8.826341e-10 1.0025012e-07 -5.5593807e-08 -4.2008411e-08 -0.0065624045 0 13846300 -0.0065624046 -0.0065624046 9.3416882e-10 1.004301e-07 -5.5674429e-08 -4.1953165e-08 -0.0065624046 0 13846400 -0.0065624047 -0.0065624047 9.8261012e-10 1.0058271e-07 -5.5741148e-08 -4.1893727e-08 -0.0065624047 0 13846500 -0.0065624048 -0.0065624048 1.0280666e-09 1.0070894e-07 -5.5794463e-08 -4.183028e-08 -0.0065624048 0 13846600 -0.0065624048 -0.0065624048 1.0706525e-09 1.0080981e-07 -5.5834883e-08 -4.1762969e-08 -0.0065624048 0 13846700 -0.0065624049 -0.0065624049 1.1104607e-09 1.0088625e-07 -5.5862899e-08 -4.1691966e-08 -0.0065624049 0 13846800 -0.006562405 -0.006562405 1.14759e-09 1.0093917e-07 -5.5878978e-08 -4.1617424e-08 -0.006562405 0 13846900 -0.0065624051 -0.0065624051 1.1821342e-09 1.0096947e-07 -5.5883562e-08 -4.1539506e-08 -0.0065624051 0 13847000 -0.0065624052 -0.0065624052 1.2142014e-09 1.0097802e-07 -5.5877094e-08 -4.1458319e-08 -0.0065624052 0 13847100 -0.0065624052 -0.0065624052 1.2438468e-09 1.009656e-07 -5.5860001e-08 -4.1374063e-08 -0.0065624052 0 13847200 -0.0065624053 -0.0065624053 1.2711883e-09 1.0093306e-07 -5.5832686e-08 -4.1286806e-08 -0.0065624053 0 13847300 -0.0065624054 -0.0065624054 1.2962873e-09 1.0088114e-07 -5.579555e-08 -4.1196726e-08 -0.0065624054 0 13847400 -0.0065624055 -0.0065624055 1.3192347e-09 1.008106e-07 -5.5748962e-08 -4.1103938e-08 -0.0065624055 0 13847500 -0.0065624055 -0.0065624055 1.3401017e-09 1.0072217e-07 -5.5693309e-08 -4.1008559e-08 -0.0065624055 0 13847600 -0.0065624056 -0.0065624056 1.3589597e-09 1.0061654e-07 -5.5628934e-08 -4.0910728e-08 -0.0065624056 0 13847700 -0.0065624057 -0.0065624057 1.3758881e-09 1.0049437e-07 -5.5556173e-08 -4.0810529e-08 -0.0065624057 0 13847800 -0.0065624058 -0.0065624058 1.3909499e-09 1.0035632e-07 -5.547538e-08 -4.0708091e-08 -0.0065624058 0 13847900 -0.0065624059 -0.0065624059 1.404222e-09 1.0020302e-07 -5.5386858e-08 -4.0603499e-08 -0.0065624059 0 13848000 -0.0065624059 -0.0065624059 1.4157588e-09 1.0003508e-07 -5.5290921e-08 -4.0496883e-08 -0.0065624059 0 13848100 -0.006562406 -0.006562406 1.4256311e-09 9.9853089e-08 -5.5187878e-08 -4.0388319e-08 -0.006562406 0 13848200 -0.0065624061 -0.0065624061 1.4338846e-09 9.9657588e-08 -5.5078003e-08 -4.0277931e-08 -0.0065624061 0 13848300 -0.0065624062 -0.0065624062 1.440592e-09 9.9449153e-08 -5.4961586e-08 -4.0165791e-08 -0.0065624062 0 13848400 -0.0065624062 -0.0065624062 1.4458099e-09 9.92283e-08 -5.4838892e-08 -4.0051978e-08 -0.0065624062 0 13848500 -0.0065624063 -0.0065624063 1.4495894e-09 9.8995543e-08 -5.4710178e-08 -3.9936596e-08 -0.0065624063 0 13848600 -0.0065624064 -0.0065624064 1.4519836e-09 9.8751379e-08 -5.457571e-08 -3.9819718e-08 -0.0065624064 0 13848700 -0.0065624065 -0.0065624065 1.453046e-09 9.8496284e-08 -5.443572e-08 -3.9701426e-08 -0.0065624065 0 13848800 -0.0065624065 -0.0065624065 1.4528189e-09 9.8230701e-08 -5.4290439e-08 -3.9581805e-08 -0.0065624065 0 13848900 -0.0065624066 -0.0065624066 1.4513624e-09 9.7955096e-08 -5.4140098e-08 -3.9460911e-08 -0.0065624066 0 13849000 -0.0065624067 -0.0065624067 1.448706e-09 9.7669896e-08 -5.3984925e-08 -3.9338853e-08 -0.0065624067 0 13849100 -0.0065624068 -0.0065624068 1.4449063e-09 9.7375499e-08 -5.3825126e-08 -3.9215654e-08 -0.0065624068 0 13849200 -0.0065624068 -0.0065624068 1.4400029e-09 9.7072319e-08 -5.3660898e-08 -3.9091412e-08 -0.0065624068 0 13849300 -0.0065624069 -0.0065624069 1.4340465e-09 9.676075e-08 -5.349244e-08 -3.896617e-08 -0.0065624069 0 13849400 -0.006562407 -0.006562407 1.4270674e-09 9.6441161e-08 -5.3319951e-08 -3.8840008e-08 -0.006562407 0 13849500 -0.0065624071 -0.0065624071 1.4191031e-09 9.6113897e-08 -5.3143615e-08 -3.8712973e-08 -0.0065624071 0 13849583 -0.0065624071 -0.0065624071 1.4117725e-09 9.5836695e-08 -5.2994467e-08 -3.8606911e-08 -0.0065624071 0 Loop time of 43.8498 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656239811781 -0.00656240712468 -0.00656240712541 Force two-norm initial, final = 2.27189e-06 8.54446e-07 Force max component initial, final = 1.84511e-06 1.41742e-07 Final line search alpha, max atom move = 1 1.41742e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.739 | 39.739 | 39.739 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89679 | 0.89679 | 0.89679 | 0.0 | 2.05 Output | 0.0034113 | 0.0034113 | 0.0034113 | 0.0 | 0.01 Modify | 0.010775 | 0.010775 | 0.010775 | 0.0 | 0.02 Other | | 3.199 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13849583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13849583 -0.0065631404 -0.0065631404 -0.0010175552 0.0011108139 -0.0011009537 -0.0030625259 -0.0065631404 0 13849600 -0.006563141 -0.006563141 -8.7843842e-05 0.00058574473 -0.0002119573 -0.00063731896 -0.006563141 0 13849700 -0.0065631413 -0.0065631413 -2.4630261e-07 -8.087254e-07 1.3564317e-08 5.625325e-08 -0.0065631413 0 13849800 -0.0065631416 -0.0065631416 -2.3999667e-07 -1.9557635e-06 9.8507242e-07 2.5070111e-07 -0.0065631416 0 13849900 -0.006563142 -0.006563142 -2.3277957e-07 -1.9052664e-06 9.6147622e-07 2.4545149e-07 -0.006563142 0 13850000 -0.0065631422 -0.0065631422 -2.2582402e-07 -1.8532206e-06 9.3544485e-07 2.4030371e-07 -0.0065631422 0 13850100 -0.0065631425 -0.0065631425 -2.1912277e-07 -1.802713e-06 9.101555e-07 2.3518923e-07 -0.0065631425 0 13850200 -0.0065631428 -0.0065631428 -2.1266499e-07 -1.753705e-06 8.8559595e-07 2.3011407e-07 -0.0065631428 0 13850300 -0.006563143 -0.006563143 -2.0644036e-07 -1.7061502e-06 8.6174505e-07 2.2508404e-07 -0.006563143 0 13850400 -0.0065631433 -0.0065631433 -2.0043909e-07 -1.6600038e-06 8.3858225e-07 2.2010431e-07 -0.0065631433 0 13850500 -0.0065631435 -0.0065631435 -1.9465185e-07 -1.6152226e-06 8.1608751e-07 2.1517951e-07 -0.0065631435 0 13850600 -0.0065631438 -0.0065631438 -1.8906975e-07 -1.5717643e-06 7.9424138e-07 2.103137e-07 -0.0065631438 0 13850700 -0.006563144 -0.006563144 -1.8368434e-07 -1.5295884e-06 7.7302492e-07 2.0551045e-07 -0.006563144 0 13850800 -0.0065631442 -0.0065631442 -1.7848758e-07 -1.4886553e-06 7.5241973e-07 2.0077287e-07 -0.0065631442 0 13850900 -0.0065631444 -0.0065631444 -1.7347179e-07 -1.4489269e-06 7.3240791e-07 1.9610364e-07 -0.0065631444 0 13851000 -0.0065631446 -0.0065631446 -1.6862966e-07 -1.4103662e-06 7.129721e-07 1.9150507e-07 -0.0065631446 0 13851100 -0.0065631448 -0.0065631448 -1.6395422e-07 -1.3729372e-06 6.9409538e-07 1.8697914e-07 -0.0065631448 0 13851200 -0.006563145 -0.006563145 -1.5943882e-07 -1.3366053e-06 6.7576134e-07 1.8252746e-07 -0.006563145 0 13851300 -0.0065631451 -0.0065631451 -1.5507712e-07 -1.3013367e-06 6.5795402e-07 1.7815135e-07 -0.0065631451 0 13851400 -0.0065631453 -0.0065631453 -1.5086307e-07 -1.2670991e-06 6.4065795e-07 1.7385191e-07 -0.0065631453 0 13851500 -0.0065631455 -0.0065631455 -1.467909e-07 -1.2338607e-06 6.2385805e-07 1.6962992e-07 -0.0065631455 0 13851600 -0.0065631456 -0.0065631456 -1.4285509e-07 -1.201591e-06 6.0753971e-07 1.6548598e-07 -0.0065631456 0 13851700 -0.0065631458 -0.0065631458 -1.3905036e-07 -1.1702603e-06 5.9168873e-07 1.6142049e-07 -0.0065631458 0 13851800 -0.0065631459 -0.0065631459 -1.353717e-07 -1.1398401e-06 5.7629132e-07 1.5743362e-07 -0.0065631459 0 13851900 -0.0065631461 -0.0065631461 -1.3181428e-07 -1.1103024e-06 5.6133411e-07 1.5352542e-07 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-0.006563152 -0.006563152 -2.9720189e-08 -2.1277458e-07 1.0441087e-07 1.9203144e-08 -0.006563152 0 13859300 -0.0065631521 -0.0065631521 -2.9292501e-08 -2.0885782e-07 1.0241293e-07 1.8567388e-08 -0.0065631521 0 13859400 -0.0065631522 -0.0065631522 -2.8875258e-08 -2.0503708e-07 1.0046409e-07 1.7947208e-08 -0.0065631522 0 13859500 -0.0065631522 -0.0065631522 -2.8468159e-08 -2.0130973e-07 9.8563029e-08 1.734222e-08 -0.0065631522 0 13859583 -0.0065631523 -0.0065631523 -2.8137781e-08 -1.9828514e-07 9.7020487e-08 1.6851305e-08 -0.0065631523 0 Loop time of 43.8845 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656314041323 -0.0065631522632 -0.0065631522638 Force two-norm initial, final = 9.27229e-06 7.70559e-07 Force max component initial, final = 8.08733e-06 1.24751e-07 Final line search alpha, max atom move = 1 1.24751e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1944 | 1.1944 | 1.1944 | 0.0 | 2.72 Output | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.09 Modify | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.07 Other | | 3.351 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13859583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13859583 -0.0065643881 -0.0065643881 -0.0017140579 0.0019972748 -0.0019483364 -0.0051911122 -0.0065643881 0 13859600 -0.0065643897 -0.0065643897 -0.00014808693 0.0010335961 -0.00039378881 -0.001084068 -0.0065643897 0 13859700 -0.0065643909 -0.0065643909 -4.8135869e-07 -1.3653876e-06 -3.3881711e-08 -4.4806811e-08 -0.0065643909 0 13859800 -0.0065643918 -0.0065643918 -4.6856486e-07 -3.4314238e-06 1.7245131e-06 3.0121615e-07 -0.0065643918 0 13859900 -0.0065643928 -0.0065643928 -4.5419392e-07 -3.3500911e-06 1.6875662e-06 2.9994314e-07 -0.0065643928 0 13860000 -0.0065643936 -0.0065643936 -4.4038194e-07 -3.2655766e-06 1.6460104e-06 2.9842038e-07 -0.0065643936 0 13860100 -0.0065643945 -0.0065643945 -4.2710979e-07 -3.1834462e-06 1.6055483e-06 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-0.0065644102 -0.0065644102 -1.6327963e-07 -1.3270312e-06 6.7414073e-07 1.6305154e-07 -0.0065644102 0 13863900 -0.0065644104 -0.0065644104 -1.5973365e-07 -1.2986363e-06 6.5967335e-07 1.59762e-07 -0.0065644104 0 13864000 -0.0065644106 -0.0065644106 -1.562941e-07 -1.2709949e-06 6.4558463e-07 1.5652794e-07 -0.0065644106 0 13864100 -0.0065644108 -0.0065644108 -1.5295716e-07 -1.2440851e-06 6.31864e-07 1.5334963e-07 -0.0065644108 0 13864200 -0.006564411 -0.006564411 -1.4971922e-07 -1.217886e-06 6.1850117e-07 1.5022717e-07 -0.006564411 0 13864300 -0.0065644112 -0.0065644112 -1.4657679e-07 -1.1923771e-06 6.0548616e-07 1.4716058e-07 -0.0065644112 0 13864400 -0.0065644114 -0.0065644114 -1.4352652e-07 -1.1675386e-06 5.9280924e-07 1.4414977e-07 -0.0065644114 0 13864500 -0.0065644116 -0.0065644116 -1.4056521e-07 -1.1433512e-06 5.8046099e-07 1.4119458e-07 -0.0065644116 0 13864600 -0.0065644118 -0.0065644118 -1.3768978e-07 -1.1197963e-06 5.6843221e-07 1.3829475e-07 -0.0065644118 0 13864700 -0.006564412 -0.006564412 -1.3489728e-07 -1.0968558e-06 5.5671399e-07 1.3544997e-07 -0.006564412 0 13864800 -0.0065644121 -0.0065644121 -1.3218487e-07 -1.0745121e-06 5.4529768e-07 1.3265983e-07 -0.0065644121 0 13864900 -0.0065644123 -0.0065644123 -1.2954981e-07 -1.0527482e-06 5.3417485e-07 1.2992391e-07 -0.0065644123 0 13865000 -0.0065644125 -0.0065644125 -1.2698951e-07 -1.0315475e-06 5.2333731e-07 1.2724168e-07 -0.0065644125 0 13865100 -0.0065644127 -0.0065644127 -1.2450145e-07 -1.0108941e-06 5.1277714e-07 1.246126e-07 -0.0065644127 0 13865200 -0.0065644128 -0.0065644128 -1.220832e-07 -9.9077229e-07 5.0248659e-07 1.2203611e-07 -0.0065644128 0 13865300 -0.006564413 -0.006564413 -1.1973244e-07 -9.7116705e-07 4.9245817e-07 1.1951157e-07 -0.006564413 0 13865400 -0.0065644131 -0.0065644131 -1.1744696e-07 -9.5206373e-07 4.8268459e-07 1.1703828e-07 -0.0065644131 0 13865500 -0.0065644133 -0.0065644133 -1.1522457e-07 -9.3344809e-07 4.7315876e-07 1.1461561e-07 -0.0065644133 0 13865600 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-0.0065644169 -7.1970442e-08 -5.6388553e-07 2.8377729e-07 6.419692e-08 -0.0065644169 0 13868400 -0.006564417 -0.006564417 -7.0922708e-08 -5.5478473e-07 2.7910982e-07 6.2906785e-08 -0.006564417 0 13868500 -0.0065644171 -0.0065644171 -6.9899824e-08 -5.4589458e-07 2.745504e-07 6.1644711e-08 -0.0065644171 0 13868600 -0.0065644172 -0.0065644172 -6.890109e-08 -5.3720945e-07 2.7009613e-07 6.0410058e-08 -0.0065644172 0 13868700 -0.0065644173 -0.0065644173 -6.7925802e-08 -5.2872385e-07 2.6574423e-07 5.9202211e-08 -0.0065644173 0 13868800 -0.0065644175 -0.0065644175 -6.6973323e-08 -5.2043247e-07 2.6149198e-07 5.8020525e-08 -0.0065644175 0 13868900 -0.0065644176 -0.0065644176 -6.6042985e-08 -5.1233014e-07 2.5733675e-07 5.6864433e-08 -0.0065644176 0 13869000 -0.0065644177 -0.0065644177 -6.5134178e-08 -5.0441183e-07 2.5327596e-07 5.5733336e-08 -0.0065644177 0 13869100 -0.0065644178 -0.0065644178 -6.4246305e-08 -4.966727e-07 2.4930714e-07 5.4626649e-08 -0.0065644178 0 13869200 -0.0065644179 -0.0065644179 -6.3378772e-08 -4.8910799e-07 2.4542784e-07 5.3543832e-08 -0.0065644179 0 13869300 -0.006564418 -0.006564418 -6.2531013e-08 -4.8171311e-07 2.4163576e-07 5.2484307e-08 -0.006564418 0 13869400 -0.0065644181 -0.0065644181 -6.1702481e-08 -4.7448357e-07 2.3792856e-07 5.1447562e-08 -0.0065644181 0 13869500 -0.0065644182 -0.0065644182 -6.0892653e-08 -4.6741508e-07 2.3430408e-07 5.0433041e-08 -0.0065644182 0 13869583 -0.0065644183 -0.0065644183 -6.0234334e-08 -4.6166748e-07 2.3135698e-07 4.9607497e-08 -0.0065644183 0 Loop time of 43.8693 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656438814383 -0.00656441825499 -0.00656441825599 Force two-norm initial, final = 1.58984e-05 9.96925e-07 Force max component initial, final = 1.37075e-05 1.78539e-07 Final line search alpha, max atom move = 1 1.78539e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.33 | 39.33 | 39.33 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1494 | 1.1494 | 1.1494 | 0.0 | 2.62 Output | 0.0034359 | 0.0034359 | 0.0034359 | 0.0 | 0.01 Modify | 0.072012 | 0.072012 | 0.072012 | 0.0 | 0.16 Other | | 3.315 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13869583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13869583 -0.0065660693 -0.0065660693 -0.0022788607 0.0028450286 -0.0027546616 -0.0069269491 -0.0065660693 0 13869600 -0.0065660723 -0.0065660723 -0.00019694512 0.0014469402 -0.00058642469 -0.0014513509 -0.0065660723 0 13869700 -0.0065660745 -0.0065660745 -6.8046168e-07 -1.3083592e-06 -3.9498969e-07 -3.3803613e-07 -0.0065660745 0 13869800 -0.0065660764 -0.0065660764 -6.6184554e-07 -4.2778966e-06 2.1419828e-06 1.5037714e-07 -0.0065660764 0 13869900 -0.0065660782 -0.0065660782 -6.4111818e-07 -4.1824352e-06 2.1003235e-06 1.5875708e-07 -0.0065660782 0 13870000 -0.0065660799 -0.0065660799 -6.2123741e-07 -4.0817302e-06 2.0517169e-06 1.6630105e-07 -0.0065660799 0 13870100 -0.0065660815 -0.0065660815 -6.0217113e-07 -3.98377e-06 2.0042959e-06 1.7296065e-07 -0.0065660815 0 13870200 -0.0065660831 -0.0065660831 -5.8387987e-07 -3.8884984e-06 1.9580578e-06 1.7880106e-07 -0.0065660831 0 13870300 -0.0065660846 -0.0065660846 -5.6632629e-07 -3.7958389e-06 1.912976e-06 1.8388402e-07 -0.0065660846 0 13870400 -0.006566086 -0.006566086 -5.4947506e-07 -3.7057168e-06 1.8690245e-06 1.8826714e-07 -0.006566086 0 13870500 -0.0065660874 -0.0065660874 -5.3329276e-07 -3.6180596e-06 1.8261772e-06 1.920041e-07 -0.0065660874 0 13870600 -0.0065660887 -0.0065660887 -5.1774778e-07 -3.5327971e-06 1.7844088e-06 1.9514494e-07 -0.0065660887 0 13870700 -0.00656609 -0.00656609 -5.0281016e-07 -3.4498607e-06 1.7436939e-06 1.9773631e-07 -0.00656609 0 13870800 -0.0065660912 -0.0065660912 -4.8845159e-07 -3.3691842e-06 1.7040078e-06 1.9982163e-07 -0.0065660912 0 13870900 -0.0065660924 -0.0065660924 -4.746452e-07 -3.290703e-06 1.665326e-06 2.0144141e-07 -0.0065660924 0 13871000 -0.0065660935 -0.0065660935 -4.6136559e-07 -3.2143546e-06 1.6276245e-06 2.0263331e-07 -0.0065660935 0 13871100 -0.0065660946 -0.0065660946 -4.4858865e-07 -3.140078e-06 1.5908796e-06 2.0343244e-07 -0.0065660946 0 13871200 -0.0065660956 -0.0065660956 -4.3629156e-07 -3.0678143e-06 1.5550682e-06 2.0387143e-07 -0.0065660956 0 13871300 -0.0065660967 -0.0065660967 -4.2445264e-07 -2.997506e-06 1.5201674e-06 2.039807e-07 -0.0065660967 0 13871400 -0.0065660976 -0.0065660976 -4.1305138e-07 -2.9290974e-06 1.4861548e-06 2.037885e-07 -0.0065660976 0 13871500 -0.0065660985 -0.0065660985 -4.0206829e-07 -2.8625344e-06 1.4530084e-06 2.0332112e-07 -0.0065660985 0 13871600 -0.0065660994 -0.0065660994 -3.9148489e-07 -2.7977644e-06 1.4207067e-06 2.02603e-07 -0.0065660994 0 13871700 -0.0065661003 -0.0065661003 -3.8128362e-07 -2.7347364e-06 1.3892286e-06 2.0165687e-07 -0.0065661003 0 13871800 -0.0065661011 -0.0065661011 -3.7144782e-07 -2.6734007e-06 1.3585534e-06 2.005038e-07 -0.0065661011 0 13871900 -0.006566102 -0.006566102 -3.6196168e-07 -2.6137093e-06 1.3286609e-06 1.991634e-07 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-0.0065661082 0 13872900 -0.0065661087 -0.0065661087 -2.8336265e-07 -2.0975794e-06 1.0686209e-06 1.7887055e-07 -0.0065661087 0 13873000 -0.0065661093 -0.0065661093 -2.7687608e-07 -2.053167e-06 1.046119e-06 1.764198e-07 -0.0065661093 0 13873100 -0.0065661099 -0.0065661099 -2.7060008e-07 -2.0099189e-06 1.0241888e-06 1.7392995e-07 -0.0065661099 0 13873200 -0.0065661104 -0.0065661104 -2.6452631e-07 -1.9678022e-06 1.0028151e-06 1.7140811e-07 -0.0065661104 0 13873300 -0.0065661109 -0.0065661109 -2.5864684e-07 -1.9267848e-06 9.8198347e-07 1.6886083e-07 -0.0065661109 0 13873400 -0.0065661115 -0.0065661115 -2.5295408e-07 -1.8868359e-06 9.6167948e-07 1.6629413e-07 -0.0065661115 0 13873500 -0.006566112 -0.006566112 -2.4744083e-07 -1.8479252e-06 9.4188919e-07 1.6371354e-07 -0.006566112 0 13873600 -0.0065661125 -0.0065661125 -2.4210016e-07 -1.8100236e-06 9.2259902e-07 1.611241e-07 -0.0065661125 0 13873700 -0.0065661129 -0.0065661129 -2.3692551e-07 -1.7731027e-06 9.0379569e-07 1.5853046e-07 -0.0065661129 0 13873800 -0.0065661134 -0.0065661134 -2.3191054e-07 -1.7371348e-06 8.8546631e-07 1.5593689e-07 -0.0065661134 0 13873900 -0.0065661138 -0.0065661138 -2.2704928e-07 -1.7020933e-06 8.6759825e-07 1.5334722e-07 -0.0065661138 0 13874000 -0.0065661143 -0.0065661143 -2.2233597e-07 -1.6679522e-06 8.5017927e-07 1.5076499e-07 -0.0065661143 0 13874100 -0.0065661147 -0.0065661147 -2.1776511e-07 -1.6346861e-06 8.3319737e-07 1.4819343e-07 -0.0065661147 0 13874200 -0.0065661151 -0.0065661151 -2.1333143e-07 -1.6022707e-06 8.1664093e-07 1.4563543e-07 -0.0065661151 0 13874300 -0.0065661156 -0.0065661156 -2.0902992e-07 -1.570682e-06 8.0049859e-07 1.4309364e-07 -0.0065661156 0 13874400 -0.006566116 -0.006566116 -2.0485575e-07 -1.539897e-06 7.847593e-07 1.4057046e-07 -0.006566116 0 13874500 -0.0065661164 -0.0065661164 -2.0080433e-07 -1.5098933e-06 7.6941229e-07 1.3806799e-07 -0.0065661164 0 13874600 -0.0065661167 -0.0065661167 -1.9687125e-07 -1.480649e-06 7.5444707e-07 1.3558819e-07 -0.0065661167 0 13874700 -0.0065661171 -0.0065661171 -1.9305227e-07 -1.452143e-06 7.3985345e-07 1.3313278e-07 -0.0065661171 0 13874800 -0.0065661175 -0.0065661175 -1.8934335e-07 -1.4243548e-06 7.2562148e-07 1.3070329e-07 -0.0065661175 0 13874900 -0.0065661179 -0.0065661179 -1.8574062e-07 -1.3972644e-06 7.1174149e-07 1.2830108e-07 -0.0065661179 0 13875000 -0.0065661182 -0.0065661182 -1.8224035e-07 -1.3708525e-06 6.9820405e-07 1.2592734e-07 -0.0065661182 0 13875100 -0.0065661186 -0.0065661186 -1.7883899e-07 -1.3451001e-06 6.8500002e-07 1.2358312e-07 -0.0065661186 0 13875200 -0.0065661189 -0.0065661189 -1.755331e-07 -1.3199891e-06 6.7212046e-07 1.2126935e-07 -0.0065661189 0 13875300 -0.0065661193 -0.0065661193 -1.7231942e-07 -1.2955017e-06 6.5955669e-07 1.1898678e-07 -0.0065661193 0 13875400 -0.0065661196 -0.0065661196 -1.6919479e-07 -1.2716207e-06 6.4730026e-07 1.167361e-07 -0.0065661196 0 13875500 -0.0065661199 -0.0065661199 -1.661562e-07 -1.2483294e-06 6.3534295e-07 1.1451784e-07 -0.0065661199 0 13875600 -0.0065661202 -0.0065661202 -1.6320074e-07 -1.2256115e-06 6.2367676e-07 1.1233249e-07 -0.0065661202 0 13875700 -0.0065661206 -0.0065661206 -1.6032562e-07 -1.2034512e-06 6.1229391e-07 1.1018039e-07 -0.0065661206 0 13875800 -0.0065661209 -0.0065661209 -1.5752817e-07 -1.1818332e-06 6.0118683e-07 1.0806184e-07 -0.0065661209 0 13875900 -0.0065661212 -0.0065661212 -1.5480583e-07 -1.1607426e-06 5.9034815e-07 1.0597701e-07 -0.0065661212 0 13876000 -0.0065661215 -0.0065661215 -1.5215611e-07 -1.1401651e-06 5.7977069e-07 1.0392606e-07 -0.0065661215 0 13876100 -0.0065661218 -0.0065661218 -1.4957664e-07 -1.1200865e-06 5.694475e-07 1.0190906e-07 -0.0065661218 0 13876200 -0.0065661221 -0.0065661221 -1.4706514e-07 -1.1004932e-06 5.5937179e-07 9.9925992e-08 -0.0065661221 0 13876300 -0.0065661224 -0.0065661224 -1.4461941e-07 -1.081372e-06 5.4953696e-07 9.7976827e-08 -0.0065661224 0 13876400 -0.0065661226 -0.0065661226 -1.4223733e-07 -1.0627101e-06 5.3993661e-07 9.6061459e-08 -0.0065661226 0 13876500 -0.0065661229 -0.0065661229 -1.3991687e-07 -1.0444948e-06 5.3056449e-07 9.4179743e-08 -0.0065661229 0 13876600 -0.0065661232 -0.0065661232 -1.3765606e-07 -1.0267142e-06 5.2141453e-07 9.2331532e-08 -0.0065661232 0 13876700 -0.0065661235 -0.0065661235 -1.3545303e-07 -1.0093565e-06 5.1248083e-07 9.0516562e-08 -0.0065661235 0 13876800 -0.0065661237 -0.0065661237 -1.3330597e-07 -9.9241016e-07 5.0375766e-07 8.87346e-08 -0.0065661237 0 13876900 -0.006566124 -0.006566124 -1.3121311e-07 -9.7586411e-07 4.9523943e-07 8.6985358e-08 -0.006566124 0 13877000 -0.0065661243 -0.0065661243 -1.2917277e-07 -9.5970755e-07 4.869207e-07 8.5268528e-08 -0.0065661243 0 13877100 -0.0065661245 -0.0065661245 -1.2718334e-07 -9.4393001e-07 4.7879622e-07 8.3583777e-08 -0.0065661245 0 13877200 -0.0065661248 -0.0065661248 -1.2524324e-07 -9.2852131e-07 4.7086083e-07 8.193075e-08 -0.0065661248 0 13877300 -0.006566125 -0.006566125 -1.2335097e-07 -9.1347154e-07 4.6310956e-07 8.0309071e-08 -0.006566125 0 13877400 -0.0065661253 -0.0065661253 -1.2150507e-07 -8.9877111e-07 4.5553754e-07 7.8718358e-08 -0.0065661253 0 13877500 -0.0065661255 -0.0065661255 -1.1970414e-07 -8.8441067e-07 4.4814006e-07 7.7158187e-08 -0.0065661255 0 13877600 -0.0065661258 -0.0065661258 -1.1794683e-07 -8.7038116e-07 4.4091252e-07 7.5628158e-08 -0.0065661258 0 13877700 -0.006566126 -0.006566126 -1.1623181e-07 -8.5667376e-07 4.3385048e-07 7.4127851e-08 -0.006566126 0 13877800 -0.0065661262 -0.0065661262 -1.1455786e-07 -8.4327994e-07 4.2694956e-07 7.2656792e-08 -0.0065661262 0 13877900 -0.0065661265 -0.0065661265 -1.1292373e-07 -8.3019135e-07 4.2020559e-07 7.1214567e-08 -0.0065661265 0 13878000 -0.0065661267 -0.0065661267 -1.1132826e-07 -8.1739993e-07 4.1361444e-07 6.9800716e-08 -0.0065661267 0 13878100 -0.0065661269 -0.0065661269 -1.0977031e-07 -8.0489783e-07 4.0717212e-07 6.8414779e-08 -0.0065661269 0 13878200 -0.0065661271 -0.0065661271 -1.082488e-07 -7.9267743e-07 4.0087475e-07 6.7056289e-08 -0.0065661271 0 13878300 -0.0065661274 -0.0065661274 -1.0676264e-07 -7.807313e-07 3.9471857e-07 6.5724804e-08 -0.0065661274 0 13878400 -0.0065661276 -0.0065661276 -1.0531084e-07 -7.6905226e-07 3.886999e-07 6.4419833e-08 -0.0065661276 0 13878500 -0.0065661278 -0.0065661278 -1.038924e-07 -7.576333e-07 3.8281518e-07 6.3140926e-08 -0.0065661278 0 13878600 -0.006566128 -0.006566128 -1.0250636e-07 -7.4646764e-07 3.7706093e-07 6.1887619e-08 -0.006566128 0 13878700 -0.0065661282 -0.0065661282 -1.011518e-07 -7.3554865e-07 3.714338e-07 6.0659438e-08 -0.0065661282 0 13878800 -0.0065661285 -0.0065661285 -9.9827836e-08 -7.2486994e-07 3.6593051e-07 5.9455925e-08 -0.0065661285 0 13878900 -0.0065661287 -0.0065661287 -9.8533589e-08 -7.1442523e-07 3.6054785e-07 5.8276614e-08 -0.0065661287 0 13879000 -0.0065661289 -0.0065661289 -9.7268249e-08 -7.0420852e-07 3.5528272e-07 5.7121047e-08 -0.0065661289 0 13879100 -0.0065661291 -0.0065661291 -9.6030973e-08 -6.9421385e-07 3.5013214e-07 5.5988795e-08 -0.0065661291 0 13879200 -0.0065661293 -0.0065661293 -9.4821016e-08 -6.8443553e-07 3.4509313e-07 5.4879347e-08 -0.0065661293 0 13879300 -0.0065661295 -0.0065661295 -9.3637599e-08 -6.7486798e-07 3.4016287e-07 5.3792312e-08 -0.0065661295 0 13879400 -0.0065661297 -0.0065661297 -9.2479999e-08 -6.655058e-07 3.3533858e-07 5.2727222e-08 -0.0065661297 0 13879500 -0.0065661299 -0.0065661299 -9.1347509e-08 -6.5634374e-07 3.3061757e-07 5.1683644e-08 -0.0065661299 0 13879583 -0.0065661301 -0.0065661301 -9.0426111e-08 -6.4888751e-07 3.2677567e-07 5.0833502e-08 -0.0065661301 0 Loop time of 43.7009 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006566069312 -0.00656613006129 -0.00656613006327 Force two-norm initial, final = 2.15488e-05 1.4063e-06 Force max component initial, final = 1.82889e-05 3.03547e-07 Final line search alpha, max atom move = 1 3.03547e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0779 | 1.0779 | 1.0779 | 0.0 | 2.47 Output | 0.025188 | 0.025188 | 0.025188 | 0.0 | 0.06 Modify | 0.067702 | 0.067702 | 0.067702 | 0.0 | 0.15 Other | | 3.125 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13879583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13879583 -0.006568065 -0.006568065 -0.0026493431 0.003641068 -0.0035053856 -0.0080837117 -0.006568065 0 13879600 -0.0065680693 -0.0065680693 -0.00022894385 0.0018097187 -0.00079648635 -0.0017000639 -0.0065680693 0 13879700 -0.0065680726 -0.0065680726 -7.9732775e-07 -5.0513566e-07 -1.1516416e-06 -7.35206e-07 -0.0065680726 0 13879800 -0.0065680754 -0.0065680754 -7.7518593e-07 -4.3443434e-06 2.1488718e-06 -1.3008624e-07 -0.0065680754 0 13879900 -0.0065680781 -0.0065680781 -7.5056067e-07 -4.2530883e-06 2.1118549e-06 -1.1044857e-07 -0.0065680781 0 13880000 -0.0065680806 -0.0065680806 -7.2697783e-07 -4.1541563e-06 2.0654668e-06 -9.2243997e-08 -0.0065680806 0 13880100 -0.0065680831 -0.0065680831 -7.043957e-07 -4.057855e-06 2.0201231e-06 -7.5455212e-08 -0.0065680831 0 13880200 -0.0065680855 -0.0065680855 -6.8276437e-07 -3.9641391e-06 1.9758344e-06 -5.9988399e-08 -0.0065680855 0 13880300 -0.0065680877 -0.0065680877 -6.6203666e-07 -3.8729362e-06 1.932581e-06 -4.5754752e-08 -0.0065680877 0 13880400 -0.0065680899 -0.0065680899 -6.42168e-07 -3.7841758e-06 1.8903429e-06 -3.2671125e-08 -0.0065680899 0 13880500 -0.006568092 -0.006568092 -6.2311625e-07 -3.6977894e-06 1.8491004e-06 -2.0659727e-08 -0.006568092 0 13880600 -0.006568094 -0.006568094 -6.0484158e-07 -3.6137104e-06 1.8088334e-06 -9.647725e-09 -0.006568094 0 13880700 -0.006568096 -0.006568096 -5.8730632e-07 -3.5318743e-06 1.7695224e-06 4.3297676e-10 -0.006568096 0 13880800 -0.0065680979 -0.0065680979 -5.7047484e-07 -3.4522182e-06 1.7311475e-06 9.6461519e-09 -0.0065680979 0 13880900 -0.0065680997 -0.0065680997 -5.5431345e-07 -3.374681e-06 1.6936892e-06 1.8051442e-08 -0.0065680997 0 13881000 -0.0065681014 -0.0065681014 -5.3879024e-07 -3.2992036e-06 1.6571282e-06 2.5704619e-08 -0.0065681014 0 13881100 -0.0065681031 -0.0065681031 -5.2387504e-07 -3.2257282e-06 1.6214452e-06 3.2657882e-08 -0.0065681031 0 13881200 -0.0065681047 -0.0065681047 -5.0953925e-07 -3.1541989e-06 1.5866211e-06 3.8960043e-08 -0.0065681047 0 13881300 -0.0065681062 -0.0065681062 -4.9575582e-07 -3.0845613e-06 1.5526371e-06 4.4656746e-08 -0.0065681062 0 13881400 -0.0065681077 -0.0065681077 -4.824991e-07 -3.0167625e-06 1.5194745e-06 4.9790694e-08 -0.0065681077 0 13881500 -0.0065681092 -0.0065681092 -4.6974482e-07 -2.9507512e-06 1.487115e-06 5.4401783e-08 -0.0065681092 0 13881600 -0.0065681106 -0.0065681106 -4.5746996e-07 -2.8864776e-06 1.4555404e-06 5.8527324e-08 -0.0065681106 0 13881700 -0.006568112 -0.006568112 -4.4565268e-07 -2.823893e-06 1.4247328e-06 6.2202213e-08 -0.006568112 0 13881800 -0.0065681133 -0.0065681133 -4.342723e-07 -2.7629505e-06 1.3946745e-06 6.5459042e-08 -0.0065681133 0 13881900 -0.0065681145 -0.0065681145 -4.2330918e-07 -2.7036041e-06 1.3653483e-06 6.8328285e-08 -0.0065681145 0 13882000 -0.0065681158 -0.0065681158 -4.1274472e-07 -2.6458096e-06 1.336737e-06 7.0838388e-08 -0.0065681158 0 13882100 -0.006568117 -0.006568117 -4.0256125e-07 -2.5895236e-06 1.3088239e-06 7.3015957e-08 -0.006568117 0 13882200 -0.0065681181 -0.0065681181 -3.92742e-07 -2.5347041e-06 1.2815923e-06 7.4885842e-08 -0.0065681181 0 13882300 -0.0065681193 -0.0065681193 -3.8327104e-07 -2.4813104e-06 1.2550261e-06 7.6471194e-08 -0.0065681193 0 13882400 -0.0065681204 -0.0065681204 -3.7413323e-07 -2.4293028e-06 1.2291094e-06 7.7793731e-08 -0.0065681204 0 13882500 -0.0065681214 -0.0065681214 -3.6531425e-07 -2.3786429e-06 1.2038265e-06 7.8873609e-08 -0.0065681214 0 13882600 -0.0065681225 -0.0065681225 -3.5680041e-07 -2.329293e-06 1.1791621e-06 7.9729734e-08 -0.0065681225 0 13882700 -0.0065681235 -0.0065681235 -3.4857873e-07 -2.281217e-06 1.1551011e-06 8.0379697e-08 -0.0065681235 0 13882800 -0.0065681245 -0.0065681245 -3.4063689e-07 -2.2343794e-06 1.1316288e-06 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7.0010907e-08 -0.0065681386 0 13884700 -0.0065681392 -0.0065681392 -2.3017617e-07 -1.5394168e-06 7.8002647e-07 6.8861827e-08 -0.0065681392 0 13884800 -0.0065681398 -0.0065681398 -2.2597241e-07 -1.5112833e-06 7.656746e-07 6.7691489e-08 -0.0065681398 0 13884900 -0.0065681404 -0.0065681404 -2.2188971e-07 -1.4838393e-06 7.516668e-07 6.6503412e-08 -0.0065681404 0 13885000 -0.006568141 -0.006568141 -2.1792372e-07 -1.4570661e-06 7.3799417e-07 6.5300806e-08 -0.006568141 0 13885100 -0.0065681416 -0.0065681416 -2.1407022e-07 -1.4309454e-06 7.246481e-07 6.4086679e-08 -0.0065681416 0 13885200 -0.0065681422 -0.0065681422 -2.1032523e-07 -1.4054596e-06 7.1162015e-07 6.2863736e-08 -0.0065681422 0 13885300 -0.0065681428 -0.0065681428 -2.066849e-07 -1.3805913e-06 6.9890212e-07 6.16345e-08 -0.0065681428 0 13885400 -0.0065681434 -0.0065681434 -2.0314554e-07 -1.356324e-06 6.86486e-07 6.0401322e-08 -0.0065681434 0 13885500 -0.0065681439 -0.0065681439 -1.9970363e-07 -1.3326412e-06 6.7436401e-07 5.9166302e-08 -0.0065681439 0 13885600 -0.0065681445 -0.0065681445 -1.9635579e-07 -1.3095273e-06 6.6252853e-07 5.7931395e-08 -0.0065681445 0 13885700 -0.006568145 -0.006568145 -1.9309879e-07 -1.2869669e-06 6.5097216e-07 5.6698382e-08 -0.006568145 0 13885800 -0.0065681455 -0.0065681455 -1.899295e-07 -1.2649451e-06 6.3968769e-07 5.5468906e-08 -0.0065681455 0 13885900 -0.006568146 -0.006568146 -1.8684494e-07 -1.2434474e-06 6.286681e-07 5.4244459e-08 -0.006568146 0 13886000 -0.0065681466 -0.0065681466 -1.8384228e-07 -1.2224597e-06 6.1790651e-07 5.3026352e-08 -0.0065681466 0 13886100 -0.0065681471 -0.0065681471 -1.8091873e-07 -1.2019683e-06 6.0739629e-07 5.1815864e-08 -0.0065681471 0 13886200 -0.0065681476 -0.0065681476 -1.7807169e-07 -1.18196e-06 5.9713091e-07 5.0614071e-08 -0.0065681476 0 13886300 -0.006568148 -0.006568148 -1.752986e-07 -1.1624219e-06 5.8710406e-07 4.9421996e-08 -0.006568148 0 13886400 -0.0065681485 -0.0065681485 -1.7259705e-07 -1.1433412e-06 5.7730957e-07 4.8240535e-08 -0.0065681485 0 13886500 -0.006568149 -0.006568149 -1.6996468e-07 -1.124706e-06 5.6774145e-07 4.7070511e-08 -0.006568149 0 13886600 -0.0065681495 -0.0065681495 -1.6739926e-07 -1.1065043e-06 5.5839384e-07 4.5912644e-08 -0.0065681495 0 13886700 -0.0065681499 -0.0065681499 -1.6489863e-07 -1.0887245e-06 5.4926106e-07 4.4767587e-08 -0.0065681499 0 13886800 -0.0065681504 -0.0065681504 -1.6246071e-07 -1.0713556e-06 5.4033758e-07 4.3635894e-08 -0.0065681504 0 13886900 -0.0065681509 -0.0065681509 -1.600835e-07 -1.0543865e-06 5.3161798e-07 4.2518081e-08 -0.0065681509 0 13887000 -0.0065681513 -0.0065681513 -1.5776508e-07 -1.0378068e-06 5.2309702e-07 4.1414591e-08 -0.0065681513 0 13887100 -0.0065681517 -0.0065681517 -1.555036e-07 -1.0216062e-06 5.147696e-07 4.032579e-08 -0.0065681517 0 13887200 -0.0065681522 -0.0065681522 -1.5329728e-07 -1.0057746e-06 5.0663073e-07 3.9252017e-08 -0.0065681522 0 13887300 -0.0065681526 -0.0065681526 -1.5114441e-07 -9.9030234e-07 4.9867556e-07 3.8193539e-08 -0.0065681526 0 13887400 -0.006568153 -0.006568153 -1.4904334e-07 -9.7518e-07 4.9089938e-07 3.715059e-08 -0.006568153 0 13887500 -0.0065681535 -0.0065681535 -1.4699247e-07 -9.6039838e-07 4.8329761e-07 3.6123355e-08 -0.0065681535 0 13887600 -0.0065681539 -0.0065681539 -1.4499029e-07 -9.459486e-07 4.7586576e-07 3.5111976e-08 -0.0065681539 0 13887700 -0.0065681543 -0.0065681543 -1.430353e-07 -9.3182196e-07 4.685995e-07 3.4116569e-08 -0.0065681543 0 13887800 -0.0065681547 -0.0065681547 -1.4112608e-07 -9.1801004e-07 4.6149459e-07 3.3137208e-08 -0.0065681547 0 13887900 -0.0065681551 -0.0065681551 -1.3926127e-07 -9.0450466e-07 4.545469e-07 3.2173946e-08 -0.0065681551 0 13888000 -0.0065681555 -0.0065681555 -1.3743955e-07 -8.9129785e-07 4.4775243e-07 3.1226778e-08 -0.0065681555 0 13888100 -0.0065681559 -0.0065681559 -1.3565962e-07 -8.7838187e-07 4.4110728e-07 3.029573e-08 -0.0065681559 0 13888200 -0.0065681563 -0.0065681563 -1.3392027e-07 -8.6574921e-07 4.3460764e-07 2.9380743e-08 -0.0065681563 0 13888300 -0.0065681567 -0.0065681567 -1.3222032e-07 -8.5339254e-07 4.2824982e-07 2.8481765e-08 -0.0065681567 0 13888400 -0.0065681571 -0.0065681571 -1.305586e-07 -8.4130475e-07 4.2203022e-07 2.7598742e-08 -0.0065681571 0 13888500 -0.0065681574 -0.0065681574 -1.2893401e-07 -8.2947894e-07 4.1594535e-07 2.6731568e-08 -0.0065681574 0 13888600 -0.0065681578 -0.0065681578 -1.2734549e-07 -8.1790838e-07 4.0999177e-07 2.5880131e-08 -0.0065681578 0 13888700 -0.0065681582 -0.0065681582 -1.25792e-07 -8.0658654e-07 4.0416621e-07 2.5044328e-08 -0.0065681582 0 13888800 -0.0065681586 -0.0065681586 -1.2427255e-07 -7.9550706e-07 3.984654e-07 2.4223997e-08 -0.0065681586 0 13888900 -0.0065681589 -0.0065681589 -1.2278618e-07 -7.8466378e-07 3.9288622e-07 2.341902e-08 -0.0065681589 0 13889000 -0.0065681593 -0.0065681593 -1.2133194e-07 -7.7405066e-07 3.8742561e-07 2.2629227e-08 -0.0065681593 0 13889100 -0.0065681596 -0.0065681596 -1.1990895e-07 -7.6366189e-07 3.8208061e-07 2.1854436e-08 -0.0065681596 0 13889200 -0.00656816 -0.00656816 -1.1851633e-07 -7.5349178e-07 3.768483e-07 2.1094504e-08 -0.00656816 0 13889300 -0.0065681603 -0.0065681603 -1.1715323e-07 -7.4353479e-07 3.7172587e-07 2.0349231e-08 -0.0065681603 0 13889400 -0.0065681607 -0.0065681607 -1.1581885e-07 -7.3378557e-07 3.6671059e-07 1.9618424e-08 -0.0065681607 0 13889500 -0.006568161 -0.006568161 -1.1451242e-07 -7.2423891e-07 3.6179977e-07 1.8901886e-08 -0.006568161 0 13889583 -0.0065681613 -0.0065681613 -1.1344873e-07 -7.1646535e-07 3.5780128e-07 1.8317867e-08 -0.0065681613 0 Loop time of 43.8881 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656806496105 -0.00656816132385 -0.00656816132727 Force two-norm initial, final = 2.57652e-05 1.84942e-06 Force max component initial, final = 2.13398e-05 4.15589e-07 Final line search alpha, max atom move = 1 4.15589e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.597 | 39.597 | 39.597 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97025 | 0.97025 | 0.97025 | 0.0 | 2.21 Output | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 0.01 Modify | 0.07204 | 0.07204 | 0.07204 | 0.0 | 0.16 Other | | 3.245 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13889583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13889583 -0.0065701909 -0.0065701909 -0.0027492538 0.0043591591 -0.0041742771 -0.0084326435 -0.0065701909 0 13889600 -0.0065701961 -0.0065701961 -0.0002374914 0.0020974876 -0.0010284701 -0.0017814917 -0.0065701961 0 13889700 -0.0065702001 -0.0065702001 -7.9311951e-07 1.0348352e-06 -2.3244217e-06 -1.089772e-06 -0.0065702001 0 13889800 -0.0065702035 -0.0065702035 -7.7121951e-07 -3.5979083e-06 1.701048e-06 -4.1679825e-07 -0.0065702035 0 13889900 -0.0065702067 -0.0065702067 -7.4664805e-07 -3.5281553e-06 1.6776378e-06 -3.8942662e-07 -0.0065702067 0 13890000 -0.0065702099 -0.0065702099 -7.2314541e-07 -3.4480868e-06 1.6425009e-06 -3.6385038e-07 -0.0065702099 0 13890100 -0.0065702129 -0.0065702129 -7.006677e-07 -3.3701234e-06 1.6080813e-06 -3.3996097e-07 -0.0065702129 0 13890200 -0.0065702157 -0.0065702157 -6.7916276e-07 -3.2942399e-06 1.5744046e-06 -3.1765297e-07 -0.0065702157 0 13890300 -0.0065702185 -0.0065702185 -6.5858127e-07 -3.2203775e-06 1.5414603e-06 -2.9682664e-07 -0.0065702185 0 13890400 -0.0065702212 -0.0065702212 -6.3887674e-07 -3.148479e-06 1.5092372e-06 -2.7738844e-07 -0.0065702212 0 13890500 -0.0065702238 -0.0065702238 -6.2000514e-07 -3.078489e-06 1.4777242e-06 -2.592506e-07 -0.0065702238 0 13890600 -0.0065702262 -0.0065702262 -6.0192494e-07 -3.0103537e-06 1.4469097e-06 -2.4233082e-07 -0.0065702262 0 13890700 -0.0065702286 -0.0065702286 -5.8459689e-07 -2.9440209e-06 1.4167822e-06 -2.2655191e-07 -0.0065702286 0 13890800 -0.006570231 -0.006570231 -5.6798386e-07 -2.8794399e-06 1.3873297e-06 -2.1184143e-07 -0.006570231 0 13890900 -0.0065702332 -0.0065702332 -5.5205079e-07 -2.8165613e-06 1.3585405e-06 -1.9813151e-07 -0.0065702332 0 13891000 -0.0065702354 -0.0065702354 -5.367645e-07 -2.7553376e-06 1.3304025e-06 -1.8535844e-07 -0.0065702354 0 13891100 -0.0065702374 -0.0065702374 -5.2209361e-07 -2.6957222e-06 1.3029038e-06 -1.7346248e-07 -0.0065702374 0 13891200 -0.0065702395 -0.0065702395 -5.0800844e-07 -2.6376701e-06 1.2760324e-06 -1.6238763e-07 -0.0065702395 0 13891300 -0.0065702414 -0.0065702414 -4.9448092e-07 -2.5811375e-06 1.2497761e-06 -1.5208133e-07 -0.0065702414 0 13891400 -0.0065702433 -0.0065702433 -4.8148444e-07 -2.5260821e-06 1.2241231e-06 -1.4249431e-07 -0.0065702433 0 13891500 -0.0065702452 -0.0065702452 -4.6899387e-07 -2.4724625e-06 1.1990613e-06 -1.3358038e-07 -0.0065702452 0 13891600 -0.0065702469 -0.0065702469 -4.5698536e-07 -2.4202387e-06 1.1745788e-06 -1.2529619e-07 -0.0065702469 0 13891700 -0.0065702487 -0.0065702487 -4.4543635e-07 -2.3693718e-06 1.1506639e-06 -1.1760113e-07 -0.0065702487 0 13891800 -0.0065702503 -0.0065702503 -4.343255e-07 -2.319824e-06 1.1273047e-06 -1.1045712e-07 -0.0065702503 0 13891900 -0.006570252 -0.006570252 -4.236325e-07 -2.2715586e-06 1.1044895e-06 -1.038284e-07 -0.006570252 0 13892000 -0.0065702536 -0.0065702536 -4.1333821e-07 -2.22454e-06 1.0822069e-06 -9.7681515e-08 -0.0065702536 0 13892100 -0.0065702551 -0.0065702551 -4.034244e-07 -2.1787336e-06 1.0604454e-06 -9.1985061e-08 -0.0065702551 0 13892200 -0.0065702566 -0.0065702566 -3.9387383e-07 -2.1341056e-06 1.0391938e-06 -8.6709608e-08 -0.0065702566 0 13892300 -0.0065702581 -0.0065702581 -3.8467013e-07 -2.0906236e-06 1.0184407e-06 -8.1827552e-08 -0.0065702581 0 13892400 -0.0065702595 -0.0065702595 -3.7579777e-07 -2.0482556e-06 9.9817535e-07 -7.7313032e-08 -0.0065702595 0 13892500 -0.0065702609 -0.0065702609 -3.6724204e-07 -2.006971e-06 9.7838674e-07 -7.314182e-08 -0.0065702609 0 13892600 -0.0065702622 -0.0065702622 -3.5898894e-07 -1.9667398e-06 9.5906418e-07 -6.9291182e-08 -0.0065702622 0 13892700 -0.0065702635 -0.0065702635 -3.5102519e-07 -1.9275329e-06 9.4019713e-07 -6.5739816e-08 -0.0065702635 0 13892800 -0.0065702648 -0.0065702648 -3.4333819e-07 -1.889322e-06 9.217752e-07 -6.2467792e-08 -0.0065702648 0 13892900 -0.0065702661 -0.0065702661 -3.3591597e-07 -1.8520797e-06 9.0378817e-07 -5.9456393e-08 -0.0065702661 0 13893000 -0.0065702673 -0.0065702673 -3.2874715e-07 -1.8157793e-06 8.8622599e-07 -5.6688106e-08 -0.0065702673 0 13893100 -0.0065702685 -0.0065702685 -3.218209e-07 -1.780395e-06 8.6907877e-07 -5.4146508e-08 -0.0065702685 0 13893200 -0.0065702696 -0.0065702696 -3.1512696e-07 -1.7459015e-06 8.5233684e-07 -5.1816243e-08 -0.0065702696 0 13893300 -0.0065702708 -0.0065702708 -3.0865555e-07 -1.7122744e-06 8.3599063e-07 -4.9682901e-08 -0.0065702708 0 13893400 -0.0065702719 -0.0065702719 -3.0239735e-07 -1.6794899e-06 8.2003082e-07 -4.7732979e-08 -0.0065702719 0 13893500 -0.006570273 -0.006570273 -2.9634353e-07 -1.647525e-06 8.0444823e-07 -4.5953858e-08 -0.006570273 0 13893600 -0.0065702741 -0.0065702741 -2.9048567e-07 -1.6163572e-06 7.8923387e-07 -4.4333708e-08 -0.0065702741 0 13893700 -0.0065702751 -0.0065702751 -2.8481576e-07 -1.5859647e-06 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-1.3440191e-06 6.5548882e-07 -3.4757004e-08 -0.0065702837 0 13894700 -0.0065702846 -0.0065702846 -2.3693942e-07 -1.3203089e-06 6.4378117e-07 -3.429052e-08 -0.0065702846 0 13894800 -0.0065702854 -0.0065702854 -2.3290418e-07 -1.2971715e-06 6.3234731e-07 -3.388836e-08 -0.0065702854 0 13894900 -0.0065702863 -0.0065702863 -2.289855e-07 -1.2745914e-06 6.2118046e-07 -3.3545562e-08 -0.0065702863 0 13895000 -0.0065702871 -0.0065702871 -2.2517903e-07 -1.2525536e-06 6.1027398e-07 -3.3257478e-08 -0.0065702871 0 13895100 -0.0065702879 -0.0065702879 -2.2148064e-07 -1.2310435e-06 5.9962139e-07 -3.3019822e-08 -0.0065702879 0 13895200 -0.0065702887 -0.0065702887 -2.1788635e-07 -1.2100469e-06 5.8921637e-07 -3.2828517e-08 -0.0065702887 0 13895300 -0.0065702895 -0.0065702895 -2.1439239e-07 -1.1895501e-06 5.7905273e-07 -3.2679791e-08 -0.0065702895 0 13895400 -0.0065702903 -0.0065702903 -2.1099512e-07 -1.1695397e-06 5.6912446e-07 -3.2570143e-08 -0.0065702903 0 13895500 -0.0065702911 -0.0065702911 -2.0769108e-07 -1.1500026e-06 5.5942565e-07 -3.2496297e-08 -0.0065702911 0 13895600 -0.0065702918 -0.0065702918 -2.0447695e-07 -1.1309262e-06 5.4995057e-07 -3.2455172e-08 -0.0065702918 0 13895700 -0.0065702926 -0.0065702926 -2.0134954e-07 -1.1122983e-06 5.4069362e-07 -3.2443929e-08 -0.0065702926 0 13895800 -0.0065702933 -0.0065702933 -1.9830583e-07 -1.0941069e-06 5.316493e-07 -3.2459912e-08 -0.0065702933 0 13895900 -0.0065702941 -0.0065702941 -1.9534289e-07 -1.0763403e-06 5.228123e-07 -3.2500634e-08 -0.0065702941 0 13896000 -0.0065702948 -0.0065702948 -1.9245792e-07 -1.0589874e-06 5.141774e-07 -3.2563798e-08 -0.0065702948 0 13896100 -0.0065702955 -0.0065702955 -1.8964825e-07 -1.042037e-06 5.0573953e-07 -3.264727e-08 -0.0065702955 0 13896200 -0.0065702962 -0.0065702962 -1.8691133e-07 -1.0254787e-06 4.9749373e-07 -3.2749052e-08 -0.0065702962 0 13896300 -0.0065702969 -0.0065702969 -1.8424467e-07 -1.0093019e-06 4.8943518e-07 -3.2867275e-08 -0.0065702969 0 13896400 -0.0065702975 -0.0065702975 -1.8164592e-07 -9.9349668e-07 4.8155915e-07 -3.3000232e-08 -0.0065702975 0 13896500 -0.0065702982 -0.0065702982 -1.7911282e-07 -9.7805319e-07 4.7386106e-07 -3.3146325e-08 -0.0065702982 0 13896600 -0.0065702989 -0.0065702989 -1.7664319e-07 -9.6296196e-07 4.6633644e-07 -3.3304055e-08 -0.0065702989 0 13896700 -0.0065702995 -0.0065702995 -1.7423493e-07 -9.4821369e-07 4.5898094e-07 -3.3472049e-08 -0.0065702995 0 13896800 -0.0065703002 -0.0065703002 -1.7188606e-07 -9.337994e-07 4.5179027e-07 -3.3649046e-08 -0.0065703002 0 13896900 -0.0065703008 -0.0065703008 -1.6959464e-07 -9.1971038e-07 4.4476031e-07 -3.3833851e-08 -0.0065703008 0 13897000 -0.0065703015 -0.0065703015 -1.6735883e-07 -9.0593811e-07 4.3788701e-07 -3.4025374e-08 -0.0065703015 0 13897100 -0.0065703021 -0.0065703021 -1.6517682e-07 -8.9247431e-07 4.3116643e-07 -3.4222595e-08 -0.0065703021 0 13897200 -0.0065703027 -0.0065703027 -1.6304694e-07 -8.7931098e-07 4.2459475e-07 -3.4424587e-08 -0.0065703027 0 13897300 -0.0065703033 -0.0065703033 -1.6096752e-07 -8.6644029e-07 4.1816822e-07 -3.4630495e-08 -0.0065703033 0 13897400 -0.0065703039 -0.0065703039 -1.5893699e-07 -8.5385467e-07 4.1188319e-07 -3.4839497e-08 -0.0065703039 0 13897500 -0.0065703046 -0.0065703046 -1.5695383e-07 -8.4154673e-07 4.0573612e-07 -3.5050888e-08 -0.0065703046 0 13897600 -0.0065703051 -0.0065703051 -1.5501657e-07 -8.2950928e-07 3.9972355e-07 -3.5263992e-08 -0.0065703051 0 13897700 -0.0065703057 -0.0065703057 -1.531238e-07 -8.1773536e-07 3.9384211e-07 -3.5478164e-08 -0.0065703057 0 13897800 -0.0065703063 -0.0065703063 -1.5127418e-07 -8.0621819e-07 3.8808853e-07 -3.5692873e-08 -0.0065703063 0 13897900 -0.0065703069 -0.0065703069 -1.4946638e-07 -7.9495116e-07 3.8245959e-07 -3.5907567e-08 -0.0065703069 0 13898000 -0.0065703075 -0.0065703075 -1.4769915e-07 -7.8392787e-07 3.769522e-07 -3.6121782e-08 -0.0065703075 0 13898100 -0.006570308 -0.006570308 -1.4597129e-07 -7.7314207e-07 3.715633e-07 -3.6335095e-08 -0.006570308 0 13898200 -0.0065703086 -0.0065703086 -1.4428161e-07 -7.6258771e-07 3.6628997e-07 -3.6547084e-08 -0.0065703086 0 13898300 -0.0065703092 -0.0065703092 -1.4262899e-07 -7.5225887e-07 3.6112931e-07 -3.6757407e-08 -0.0065703092 0 13898400 -0.0065703097 -0.0065703097 -1.4101236e-07 -7.4214983e-07 3.5607852e-07 -3.6965753e-08 -0.0065703097 0 13898500 -0.0065703103 -0.0065703103 -1.3943065e-07 -7.3225503e-07 3.5113487e-07 -3.7171778e-08 -0.0065703103 0 13898600 -0.0065703108 -0.0065703108 -1.3788285e-07 -7.2256901e-07 3.4629571e-07 -3.7375247e-08 -0.0065703108 0 13898700 -0.0065703113 -0.0065703113 -1.3636801e-07 -7.1308652e-07 3.4155843e-07 -3.7575935e-08 -0.0065703113 0 13898800 -0.0065703119 -0.0065703119 -1.3488517e-07 -7.0380243e-07 3.3692054e-07 -3.7773603e-08 -0.0065703119 0 13898900 -0.0065703124 -0.0065703124 -1.3343343e-07 -6.9471175e-07 3.3237955e-07 -3.796809e-08 -0.0065703124 0 13899000 -0.0065703129 -0.0065703129 -1.320119e-07 -6.858096e-07 3.2793309e-07 -3.8159179e-08 -0.0065703129 0 13899100 -0.0065703134 -0.0065703134 -1.3061974e-07 -6.7709129e-07 3.2357883e-07 -3.834676e-08 -0.0065703134 0 13899200 -0.0065703139 -0.0065703139 -1.2925613e-07 -6.685522e-07 3.1931451e-07 -3.8530698e-08 -0.0065703139 0 13899300 -0.0065703145 -0.0065703145 -1.2792029e-07 -6.601879e-07 3.151379e-07 -3.8710859e-08 -0.0065703145 0 13899400 -0.006570315 -0.006570315 -1.2661144e-07 -6.5199402e-07 3.1104686e-07 -3.8887161e-08 -0.006570315 0 13899500 -0.0065703155 -0.0065703155 -1.2532886e-07 -6.4396635e-07 3.0703929e-07 -3.905953e-08 -0.0065703155 0 13899583 -0.0065703159 -0.0065703159 -1.2428374e-07 -6.3742663e-07 3.0377496e-07 -3.9199543e-08 -0.0065703159 0 Loop time of 43.9103 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657019090926 -0.00657031587148 -0.00657031587644 Force two-norm initial, final = 2.80271e-05 2.2281e-06 Force max component initial, final = 2.22569e-05 4.99753e-07 Final line search alpha, max atom move = 1 4.99753e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.254 | 39.254 | 39.254 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2359 | 1.2359 | 1.2359 | 0.0 | 2.81 Output | 0.044276 | 0.044276 | 0.044276 | 0.0 | 0.10 Modify | 0.067959 | 0.067959 | 0.067959 | 0.0 | 0.15 Other | | 3.308 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13899583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13899583 -0.0065720773 -0.0065720773 -0.002337315 0.00531444 -0.0046879331 -0.0076384519 -0.0065720773 0 13899600 -0.0065720827 -0.0065720827 -0.00020199149 0.0023603447 -0.0013184235 -0.0016478956 -0.0065720827 0 13899700 -0.0065720866 -0.0065720866 -6.4673113e-07 3.2557312e-06 -3.9681676e-06 -1.227757e-06 -0.0065720866 0 13899800 -0.0065720898 -0.0065720898 -6.3008451e-07 -2.1930008e-06 8.5931094e-07 -5.5656369e-07 -0.0065720898 0 13899900 -0.0065720929 -0.0065720929 -6.1054707e-07 -2.1581435e-06 8.5660779e-07 -5.3010551e-07 -0.0065720929 0 13900000 -0.0065720959 -0.0065720959 -5.9187182e-07 -2.1099401e-06 8.3966602e-07 -5.0534138e-07 -0.0065720959 0 13900100 -0.0065720987 -0.0065720987 -5.7402446e-07 -2.0630094e-06 8.2299888e-07 -4.8206286e-07 -0.0065720987 0 13900200 -0.0065721015 -0.0065721015 -5.5696225e-07 -2.0173535e-06 8.0664692e-07 -4.6018018e-07 -0.0065721015 0 13900300 -0.0065721042 -0.0065721042 -5.4064476e-07 -1.9729345e-06 7.9060876e-07 -4.396085e-07 -0.0065721042 0 13900400 -0.0065721068 -0.0065721068 -5.250339e-07 -1.9297159e-06 7.7488246e-07 -4.2026822e-07 -0.0065721068 0 13900500 -0.0065721093 -0.0065721093 -5.1009364e-07 -1.8876622e-06 7.594658e-07 -4.0208453e-07 -0.0065721093 0 13900600 -0.0065721117 -0.0065721117 -4.9579002e-07 -1.846739e-06 7.4435618e-07 -3.8498721e-07 -0.0065721117 0 13900700 -0.006572114 -0.006572114 -4.8209089e-07 -1.8069132e-06 7.2955076e-07 -3.6891027e-07 -0.006572114 0 13900800 -0.0065721163 -0.0065721163 -4.6896595e-07 -1.7681525e-06 7.1504641e-07 -3.537918e-07 -0.0065721163 0 13900900 -0.0065721185 -0.0065721185 -4.5638652e-07 -1.7304258e-06 7.008398e-07 -3.395736e-07 -0.0065721185 0 13901000 -0.0065721206 -0.0065721206 -4.4432554e-07 -1.6937029e-06 6.8692738e-07 -3.2620106e-07 -0.0065721206 0 13901100 -0.0065721227 -0.0065721227 -4.3275739e-07 -1.6579548e-06 6.7330543e-07 -3.1362284e-07 -0.0065721227 0 13901200 -0.0065721247 -0.0065721247 -4.2165786e-07 -1.6231529e-06 6.5997007e-07 -3.0179074e-07 -0.0065721247 0 13901300 -0.0065721267 -0.0065721267 -4.1100408e-07 -1.58927e-06 6.4691728e-07 -2.9065949e-07 -0.0065721267 0 13901400 -0.0065721286 -0.0065721286 -4.0077439e-07 -1.5562795e-06 6.3414293e-07 -2.8018658e-07 -0.0065721286 0 13901500 -0.0065721304 -0.0065721304 -3.909483e-07 -1.5241557e-06 6.216428e-07 -2.7033206e-07 -0.0065721304 0 13901600 -0.0065721322 -0.0065721322 -3.8150647e-07 -1.4928735e-06 6.0941253e-07 -2.6105843e-07 -0.0065721322 0 13901700 -0.006572134 -0.006572134 -3.7243053e-07 -1.4624089e-06 5.9744777e-07 -2.5233044e-07 -0.006572134 0 13901800 -0.0065721357 -0.0065721357 -3.6370312e-07 -1.4327384e-06 5.8574405e-07 -2.4411499e-07 -0.0065721357 0 13901900 -0.0065721373 -0.0065721373 -3.5530782e-07 -1.4038394e-06 5.7429689e-07 -2.3638099e-07 -0.0065721373 0 13902000 -0.006572139 -0.006572139 -3.4722907e-07 -1.3756897e-06 5.6310176e-07 -2.2909925e-07 -0.006572139 0 13902100 -0.0065721405 -0.0065721405 -3.394521e-07 -1.3482681e-06 5.5215412e-07 -2.2224232e-07 -0.0065721405 0 13902200 -0.0065721421 -0.0065721421 -3.3196295e-07 -1.3215538e-06 5.4144941e-07 -2.1578443e-07 -0.0065721421 0 13902300 -0.0065721436 -0.0065721436 -3.2474839e-07 -1.2955268e-06 5.3098308e-07 -2.0970139e-07 -0.0065721436 0 13902400 -0.0065721451 -0.0065721451 -3.1779585e-07 -1.2701677e-06 5.2075055e-07 -2.0397042e-07 -0.0065721451 0 13902500 -0.0065721465 -0.0065721465 -3.1109347e-07 -1.2454575e-06 5.1074729e-07 -1.985702e-07 -0.0065721465 0 13902600 -0.0065721479 -0.0065721479 -3.0462993e-07 -1.2213779e-06 5.0096877e-07 -1.9348065e-07 -0.0065721479 0 13902700 -0.0065721493 -0.0065721493 -2.9839454e-07 -1.1979112e-06 4.9141048e-07 -1.886829e-07 -0.0065721493 0 13902800 -0.0065721507 -0.0065721507 -2.9237714e-07 -1.1750401e-06 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-7.3177469e-07 2.9640917e-07 -1.2299037e-07 -0.0065721795 0 13905600 -0.0065721803 -0.0065721803 -1.8358672e-07 -7.2029535e-07 2.9150652e-07 -1.2197135e-07 -0.0065721803 0 13905700 -0.0065721812 -0.0065721812 -1.8112154e-07 -7.0908218e-07 2.8671434e-07 -1.2099677e-07 -0.0065721812 0 13905800 -0.006572182 -0.006572182 -1.7872068e-07 -6.9812808e-07 2.8202995e-07 -1.2006391e-07 -0.006572182 0 13905900 -0.0065721829 -0.0065721829 -1.763819e-07 -6.8742617e-07 2.7745073e-07 -1.1917026e-07 -0.0065721829 0 13906000 -0.0065721837 -0.0065721837 -1.74103e-07 -6.7696973e-07 2.7297413e-07 -1.183134e-07 -0.0065721837 0 13906100 -0.0065721845 -0.0065721845 -1.7188192e-07 -6.6675226e-07 2.6859765e-07 -1.1749114e-07 -0.0065721845 0 13906200 -0.0065721853 -0.0065721853 -1.6971664e-07 -6.5676743e-07 2.6431885e-07 -1.1670134e-07 -0.0065721853 0 13906300 -0.0065721861 -0.0065721861 -1.6760527e-07 -6.470091e-07 2.6013533e-07 -1.1594205e-07 -0.0065721861 0 13906400 -0.0065721869 -0.0065721869 -1.6554596e-07 -6.3747128e-07 2.5604479e-07 -1.152114e-07 -0.0065721869 0 13906500 -0.0065721877 -0.0065721877 -1.6353697e-07 -6.2814818e-07 2.5204494e-07 -1.1450767e-07 -0.0065721877 0 13906600 -0.0065721885 -0.0065721885 -1.615766e-07 -6.1903414e-07 2.4813357e-07 -1.1382923e-07 -0.0065721885 0 13906700 -0.0065721892 -0.0065721892 -1.5966325e-07 -6.101237e-07 2.4430849e-07 -1.1317454e-07 -0.0065721892 0 13906800 -0.00657219 -0.00657219 -1.5779537e-07 -6.0141154e-07 2.4056761e-07 -1.1254218e-07 -0.00657219 0 13906900 -0.0065721907 -0.0065721907 -1.5597147e-07 -5.9289246e-07 2.3690884e-07 -1.1193078e-07 -0.0065721907 0 13907000 -0.0065721915 -0.0065721915 -1.5419011e-07 -5.8456142e-07 2.333302e-07 -1.113391e-07 -0.0065721915 0 13907100 -0.0065721922 -0.0065721922 -1.5244994e-07 -5.7641356e-07 2.298297e-07 -1.1076594e-07 -0.0065721922 0 13907200 -0.0065721929 -0.0065721929 -1.5074963e-07 -5.6844412e-07 2.2640542e-07 -1.102102e-07 -0.0065721929 0 13907300 -0.0065721937 -0.0065721937 -1.4908793e-07 -5.6064847e-07 2.2305549e-07 -1.0967082e-07 -0.0065721937 0 13907400 -0.0065721944 -0.0065721944 -1.4746361e-07 -5.5302211e-07 2.197781e-07 -1.0914682e-07 -0.0065721944 0 13907500 -0.0065721951 -0.0065721951 -1.4587552e-07 -5.4556069e-07 2.1657146e-07 -1.0863732e-07 -0.0065721951 0 13907600 -0.0065721958 -0.0065721958 -1.4432252e-07 -5.3825997e-07 2.1343384e-07 -1.0814142e-07 -0.0065721958 0 13907700 -0.0065721965 -0.0065721965 -1.4280353e-07 -5.311158e-07 2.1036353e-07 -1.0765831e-07 -0.0065721965 0 13907800 -0.0065721972 -0.0065721972 -1.4131753e-07 -5.2412421e-07 2.073589e-07 -1.0718728e-07 -0.0065721972 0 13907900 -0.0065721979 -0.0065721979 -1.398635e-07 -5.1728126e-07 2.0441832e-07 -1.0672757e-07 -0.0065721979 0 13908000 -0.0065721985 -0.0065721985 -1.384405e-07 -5.1058317e-07 2.0154023e-07 -1.0627855e-07 -0.0065721985 0 13908100 -0.0065721992 -0.0065721992 -1.3704758e-07 -5.0402627e-07 1.987231e-07 -1.0583958e-07 -0.0065721992 0 13908200 -0.0065721999 -0.0065721999 -1.3568387e-07 -4.9760696e-07 1.9596543e-07 -1.0541007e-07 -0.0065721999 0 13908300 -0.0065722005 -0.0065722005 -1.343485e-07 -4.9132176e-07 1.9326578e-07 -1.049895e-07 -0.0065722005 0 13908400 -0.0065722012 -0.0065722012 -1.3304063e-07 -4.851673e-07 1.9062273e-07 -1.0457734e-07 -0.0065722012 0 13908500 -0.0065722019 -0.0065722019 -1.3175948e-07 -4.7914024e-07 1.8803489e-07 -1.041731e-07 -0.0065722019 0 13908600 -0.0065722025 -0.0065722025 -1.3050428e-07 -4.7323742e-07 1.8550091e-07 -1.0377635e-07 -0.0065722025 0 13908700 -0.0065722031 -0.0065722031 -1.2927429e-07 -4.674557e-07 1.8301949e-07 -1.0338666e-07 -0.0065722031 0 13908800 -0.0065722038 -0.0065722038 -1.2806878e-07 -4.6179206e-07 1.8058934e-07 -1.0300364e-07 -0.0065722038 0 13908900 -0.0065722044 -0.0065722044 -1.2688708e-07 -4.5624354e-07 1.7820921e-07 -1.0262692e-07 -0.0065722044 0 13909000 -0.006572205 -0.006572205 -1.2572851e-07 -4.5080729e-07 1.758779e-07 -1.0225614e-07 -0.006572205 0 13909100 -0.0065722057 -0.0065722057 -1.2459244e-07 -4.4548051e-07 1.735942e-07 -1.0189101e-07 -0.0065722057 0 13909200 -0.0065722063 -0.0065722063 -1.2347823e-07 -4.4026048e-07 1.71357e-07 -1.0153121e-07 -0.0065722063 0 13909300 -0.0065722069 -0.0065722069 -1.2238529e-07 -4.3514458e-07 1.6916513e-07 -1.0117643e-07 -0.0065722069 0 13909400 -0.0065722075 -0.0065722075 -1.2131306e-07 -4.3013023e-07 1.6701751e-07 -1.0082645e-07 -0.0065722075 0 13909500 -0.0065722081 -0.0065722081 -1.2026095e-07 -4.2521495e-07 1.6491309e-07 -1.0048099e-07 -0.0065722081 0 13909583 -0.0065722086 -0.0065722086 -1.1940261e-07 -4.2120875e-07 1.6319845e-07 -1.0019754e-07 -0.0065722086 0 Loop time of 43.9566 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657207725917 -0.00657220860291 -0.00657220860891 Force two-norm initial, final = 2.81099e-05 2.44906e-06 Force max component initial, final = 2.0157e-05 5.34756e-07 Final line search alpha, max atom move = 1 5.34756e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.704 | 39.704 | 39.704 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93839 | 0.93839 | 0.93839 | 0.0 | 2.13 Output | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.05 Modify | 0.010753 | 0.010753 | 0.010753 | 0.0 | 0.02 Other | | 3.283 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13909583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13909583 -0.0065736003 -0.0065736003 -0.0018303337 0.0056353228 -0.0054817849 -0.0056445391 -0.0065736003 0 13909600 -0.0065736052 -0.0065736052 -0.00015828398 0.002414054 -0.0016844483 -0.0012044577 -0.0065736052 0 13909700 -0.0065736081 -0.0065736081 -4.1237353e-07 5.2979982e-06 -5.5462653e-06 -9.8885343e-07 -0.0065736081 0 13909800 -0.0065736103 -0.0065736103 -4.0387423e-07 -6.9023259e-07 -6.7383376e-08 -4.5400671e-07 -0.0065736103 0 13909900 -0.0065736125 -0.0065736125 -3.9260026e-07 -6.907227e-07 -4.9544152e-08 -4.3753392e-07 -0.0065736125 0 13910000 -0.0065736147 -0.0065736147 -3.8181739e-07 -6.754677e-07 -4.7753682e-08 -4.2223077e-07 -0.0065736147 0 13910100 -0.0065736167 -0.0065736167 -3.7150894e-07 -6.6061671e-07 -4.6113851e-08 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-3.5152074e-08 -3.0932951e-07 -0.0065736329 0 13911100 -0.0065736345 -0.0065736345 -2.897197e-07 -5.3371383e-07 -3.4267922e-08 -3.0117735e-07 -0.0065736345 0 13911200 -0.0065736361 -0.0065736361 -2.8327127e-07 -5.2291153e-07 -3.3436016e-08 -2.9346626e-07 -0.0065736361 0 13911300 -0.0065736376 -0.0065736376 -2.7707734e-07 -5.1240882e-07 -3.2653128e-08 -2.8617007e-07 -0.0065736376 0 13911400 -0.006573639 -0.006573639 -2.7112549e-07 -5.0219608e-07 -3.1916226e-08 -2.7926417e-07 -0.006573639 0 13911500 -0.0065736405 -0.0065736405 -2.6540397e-07 -4.9226402e-07 -3.1222435e-08 -2.7272546e-07 -0.0065736405 0 13911600 -0.0065736419 -0.0065736419 -2.5990168e-07 -4.8260373e-07 -3.0569098e-08 -2.6653221e-07 -0.0065736419 0 13911700 -0.0065736433 -0.0065736433 -2.546081e-07 -4.7320658e-07 -2.9953684e-08 -2.6066404e-07 -0.0065736433 0 13911800 -0.0065736446 -0.0065736446 -2.4951329e-07 -4.640643e-07 -2.9373838e-08 -2.5510174e-07 -0.0065736446 0 13911900 -0.006573646 -0.006573646 -2.4460785e-07 -4.5516887e-07 -2.8827352e-08 -2.4982733e-07 -0.006573646 0 13912000 -0.0065736473 -0.0065736473 -2.3988285e-07 -4.4651258e-07 -2.8312129e-08 -2.4482384e-07 -0.0065736473 0 13912100 -0.0065736485 -0.0065736485 -2.3532988e-07 -4.38088e-07 -2.7826254e-08 -2.4007539e-07 -0.0065736485 0 13912200 -0.0065736498 -0.0065736498 -2.3094093e-07 -4.2988793e-07 -2.7367872e-08 -2.3556699e-07 -0.0065736498 0 13912300 -0.006573651 -0.006573651 -2.2670845e-07 -4.2190545e-07 -2.6935273e-08 -2.3128463e-07 -0.006573651 0 13912400 -0.0065736522 -0.0065736522 -2.2262525e-07 -4.1413386e-07 -2.6526849e-08 -2.2721505e-07 -0.0065736522 0 13912500 -0.0065736534 -0.0065736534 -2.1868457e-07 -4.0656674e-07 -2.6141106e-08 -2.2334587e-07 -0.0065736534 0 13912600 -0.0065736546 -0.0065736546 -2.1487994e-07 -3.9919783e-07 -2.5776603e-08 -2.1966539e-07 -0.0065736546 0 13912700 -0.0065736557 -0.0065736557 -2.1120526e-07 -3.9202111e-07 -2.5432025e-08 -2.1616264e-07 -0.0065736557 0 13912800 -0.0065736568 -0.0065736568 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0 13915500 -0.0065736822 -0.0065736822 -1.4381956e-07 -2.4999527e-07 -2.0391308e-08 -1.610721e-07 -0.0065736822 0 13915600 -0.006573683 -0.006573683 -1.4225656e-07 -2.4649563e-07 -2.0298294e-08 -1.5997576e-07 -0.006573683 0 13915700 -0.0065736838 -0.0065736838 -1.4073181e-07 -2.4307604e-07 -2.020809e-08 -1.5891132e-07 -0.0065736838 0 13915800 -0.0065736846 -0.0065736846 -1.3924396e-07 -2.3973428e-07 -2.012051e-08 -1.5787708e-07 -0.0065736846 0 13915900 -0.0065736854 -0.0065736854 -1.3779172e-07 -2.3646823e-07 -2.0035405e-08 -1.5687152e-07 -0.0065736854 0 13916000 -0.0065736861 -0.0065736861 -1.3637388e-07 -2.3327585e-07 -1.9952609e-08 -1.5589317e-07 -0.0065736861 0 13916100 -0.0065736869 -0.0065736869 -1.3498924e-07 -2.3015512e-07 -1.9871971e-08 -1.5494063e-07 -0.0065736869 0 13916200 -0.0065736877 -0.0065736877 -1.3363669e-07 -2.2710411e-07 -1.9793358e-08 -1.5401259e-07 -0.0065736877 0 13916300 -0.0065736884 -0.0065736884 -1.3231515e-07 -2.2412094e-07 -1.9716644e-08 -1.5310786e-07 -0.0065736884 0 13916400 -0.0065736892 -0.0065736892 -1.3102358e-07 -2.2120378e-07 -1.9641713e-08 -1.5222524e-07 -0.0065736892 0 13916500 -0.0065736899 -0.0065736899 -1.2976099e-07 -2.1835087e-07 -1.9568459e-08 -1.5136366e-07 -0.0065736899 0 13916600 -0.0065736906 -0.0065736906 -1.2852644e-07 -2.1556048e-07 -1.949675e-08 -1.5052209e-07 -0.0065736906 0 13916700 -0.0065736914 -0.0065736914 -1.27319e-07 -2.1283095e-07 -1.9426511e-08 -1.4969955e-07 -0.0065736914 0 13916800 -0.0065736921 -0.0065736921 -1.2613782e-07 -2.1016065e-07 -1.9357654e-08 -1.4889515e-07 -0.0065736921 0 13916900 -0.0065736928 -0.0065736928 -1.2498204e-07 -2.0754804e-07 -1.9290086e-08 -1.48108e-07 -0.0065736928 0 13917000 -0.0065736935 -0.0065736935 -1.2385087e-07 -2.0499156e-07 -1.9223724e-08 -1.4733731e-07 -0.0065736935 0 13917100 -0.0065736942 -0.0065736942 -1.2274353e-07 -2.0248976e-07 -1.9158505e-08 -1.4658232e-07 -0.0065736942 0 13917200 -0.0065736949 -0.0065736949 -1.2165927e-07 -2.0004119e-07 -1.9094345e-08 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-1.8555608e-08 -1.3975484e-07 -0.006573701 0 13918200 -0.0065737017 -0.0065737017 -1.1194255e-07 -1.7819575e-07 -1.8499204e-08 -1.391327e-07 -0.0065737017 0 13918300 -0.0065737023 -0.0065737023 -1.1107075e-07 -1.7624907e-07 -1.8443356e-08 -1.3851982e-07 -0.0065737023 0 13918400 -0.006573703 -0.006573703 -1.1021507e-07 -1.7434133e-07 -1.8388031e-08 -1.3791585e-07 -0.006573703 0 13918500 -0.0065737036 -0.0065737036 -1.0937505e-07 -1.7247151e-07 -1.8333199e-08 -1.3732043e-07 -0.0065737036 0 13918600 -0.0065737042 -0.0065737042 -1.0855026e-07 -1.7063868e-07 -1.8278845e-08 -1.3673326e-07 -0.0065737042 0 13918700 -0.0065737049 -0.0065737049 -1.077403e-07 -1.6884192e-07 -1.8224944e-08 -1.3615403e-07 -0.0065737049 0 13918800 -0.0065737055 -0.0065737055 -1.0694474e-07 -1.6708031e-07 -1.8171461e-08 -1.3558243e-07 -0.0065737055 0 13918900 -0.0065737061 -0.0065737061 -1.0616319e-07 -1.6535298e-07 -1.8118388e-08 -1.350182e-07 -0.0065737061 0 13919000 -0.0065737067 -0.0065737067 -1.0539529e-07 -1.6365907e-07 -1.8065699e-08 -1.3446109e-07 -0.0065737067 0 13919100 -0.0065737074 -0.0065737074 -1.0464067e-07 -1.6199777e-07 -1.8013388e-08 -1.3391084e-07 -0.0065737074 0 13919200 -0.006573708 -0.006573708 -1.0389897e-07 -1.6036827e-07 -1.7961424e-08 -1.3336723e-07 -0.006573708 0 13919300 -0.0065737086 -0.0065737086 -1.0316988e-07 -1.5876978e-07 -1.7909808e-08 -1.3283005e-07 -0.0065737086 0 13919400 -0.0065737092 -0.0065737092 -1.0245303e-07 -1.5720154e-07 -1.78585e-08 -1.3229906e-07 -0.0065737092 0 13919500 -0.0065737098 -0.0065737098 -1.0174814e-07 -1.5566282e-07 -1.7807519e-08 -1.3177409e-07 -0.0065737098 0 13919583 -0.0065737103 -0.0065737103 -1.0117193e-07 -1.5440757e-07 -1.776543e-08 -1.313428e-07 -0.0065737103 0 Loop time of 43.8158 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657360027733 -0.00657371029906 -0.00657371030506 Force two-norm initial, final = 2.59985e-05 2.44946e-06 Force max component initial, final = 1.48929e-05 5.05639e-07 Final line search alpha, max atom move = 1 5.05639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97917 | 0.97917 | 0.97917 | 0.0 | 2.23 Output | 0.02547 | 0.02547 | 0.02547 | 0.0 | 0.06 Modify | 0.031184 | 0.031184 | 0.031184 | 0.0 | 0.07 Other | | 3.213 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13919583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13919583 -0.0065743299 -0.0065743299 -0.00080946449 0.0051179849 -0.0054416808 -0.0021046976 -0.0065743299 0 13919600 -0.0065743332 -0.0065743332 -7.0517774e-05 0.0020556756 -0.0018344272 -0.00043280181 -0.0065743332 0 13919700 -0.0065743346 -0.0065743346 -1.677424e-07 5.6871965e-06 -5.745099e-06 -4.4532469e-07 -0.0065743346 0 13919800 -0.0065743356 -0.0065743356 -1.6672013e-07 1.6202401e-07 -4.7256996e-07 -1.8961443e-07 -0.0065743356 0 13919900 -0.0065743365 -0.0065743365 -1.6395267e-07 1.4388285e-07 -4.4915594e-07 -1.8658492e-07 -0.0065743365 0 13920000 -0.0065743375 -0.0065743375 -1.6128179e-07 1.4090414e-07 -4.4072566e-07 -1.8402385e-07 -0.0065743375 0 13920100 -0.0065743384 -0.0065743384 -1.5870791e-07 1.3803451e-07 -4.3256164e-07 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-2.7675828e-07 -1.4535586e-07 -0.0065743591 0 13922900 -0.0065743598 -0.0065743598 -1.1245664e-07 8.0022582e-08 -2.7278386e-07 -1.4460864e-07 -0.0065743598 0 13923000 -0.0065743605 -0.0065743605 -1.1140061e-07 7.8585316e-08 -2.6890438e-07 -1.4388276e-07 -0.0065743605 0 13923100 -0.0065743611 -0.0065743611 -1.1037074e-07 7.7181934e-08 -2.6511717e-07 -1.4317699e-07 -0.0065743611 0 13923200 -0.0065743618 -0.0065743618 -1.0936606e-07 7.581158e-08 -2.6141963e-07 -1.4249013e-07 -0.0065743618 0 13923300 -0.0065743625 -0.0065743625 -1.0838562e-07 7.4473443e-08 -2.5780923e-07 -1.4182107e-07 -0.0065743625 0 13923400 -0.0065743631 -0.0065743631 -1.0742857e-07 7.3166692e-08 -2.5428356e-07 -1.4116883e-07 -0.0065743631 0 13923500 -0.0065743637 -0.0065743637 -1.0649403e-07 7.1890554e-08 -2.5084024e-07 -1.4053242e-07 -0.0065743637 0 13923600 -0.0065743644 -0.0065743644 -1.055812e-07 7.0644272e-08 -2.4747697e-07 -1.3991091e-07 -0.0065743644 0 13923700 -0.006574365 -0.006574365 -1.0468931e-07 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-9.7492897e-08 5.9666291e-08 -2.1778979e-07 -1.3435519e-07 -0.0065743705 0 13924700 -0.0065743711 -0.0065743711 -9.6774705e-08 5.8702484e-08 -2.1517416e-07 -1.3385244e-07 -0.0065743711 0 13924800 -0.0065743717 -0.0065743717 -9.6070884e-08 5.7760617e-08 -2.126159e-07 -1.3335737e-07 -0.0065743717 0 13924900 -0.0065743723 -0.0065743723 -9.5380982e-08 5.6840117e-08 -2.1011348e-07 -1.3286958e-07 -0.0065743723 0 13925000 -0.0065743729 -0.0065743729 -9.4704551e-08 5.5940459e-08 -2.0766537e-07 -1.3238875e-07 -0.0065743729 0 13925100 -0.0065743735 -0.0065743735 -9.4041183e-08 5.5061095e-08 -2.0527013e-07 -1.3191451e-07 -0.0065743735 0 13925200 -0.006574374 -0.006574374 -9.339047e-08 5.4201515e-08 -2.0292636e-07 -1.3144656e-07 -0.006574374 0 13925300 -0.0065743746 -0.0065743746 -9.2752025e-08 5.3361213e-08 -2.0063269e-07 -1.309846e-07 -0.0065743746 0 13925400 -0.0065743752 -0.0065743752 -9.2125485e-08 5.2539691e-08 -1.9838778e-07 -1.3052837e-07 -0.0065743752 0 13925500 -0.0065743758 -0.0065743758 -9.1510479e-08 5.1736487e-08 -1.9619033e-07 -1.3007759e-07 -0.0065743758 0 13925600 -0.0065743763 -0.0065743763 -9.0906671e-08 5.0951113e-08 -1.940391e-07 -1.2963202e-07 -0.0065743763 0 13925700 -0.0065743769 -0.0065743769 -9.0313732e-08 5.0183133e-08 -1.9193288e-07 -1.2919145e-07 -0.0065743769 0 13925800 -0.0065743774 -0.0065743774 -8.9731337e-08 4.9432104e-08 -1.8987047e-07 -1.2875564e-07 -0.0065743774 0 13925900 -0.006574378 -0.006574378 -8.9159189e-08 4.8697589e-08 -1.8785073e-07 -1.2832443e-07 -0.006574378 0 13926000 -0.0065743786 -0.0065743786 -8.8597e-08 4.7979156e-08 -1.8587255e-07 -1.278976e-07 -0.0065743786 0 13926100 -0.0065743791 -0.0065743791 -8.8044478e-08 4.7276411e-08 -1.8393485e-07 -1.2747499e-07 -0.0065743791 0 13926200 -0.0065743797 -0.0065743797 -8.7501356e-08 4.6588957e-08 -1.8203659e-07 -1.2705644e-07 -0.0065743797 0 13926300 -0.0065743802 -0.0065743802 -8.6967364e-08 4.5916409e-08 -1.8017672e-07 -1.2664179e-07 -0.0065743802 0 13926400 -0.0065743807 -0.0065743807 -8.6442259e-08 4.5258377e-08 -1.7835426e-07 -1.2623089e-07 -0.0065743807 0 13926500 -0.0065743813 -0.0065743813 -8.5925796e-08 4.4614493e-08 -1.7656825e-07 -1.2582363e-07 -0.0065743813 0 13926600 -0.0065743818 -0.0065743818 -8.5417735e-08 4.3984426e-08 -1.7481777e-07 -1.2541986e-07 -0.0065743818 0 13926700 -0.0065743824 -0.0065743824 -8.4917847e-08 4.3367802e-08 -1.7310188e-07 -1.2501946e-07 -0.0065743824 0 13926800 -0.0065743829 -0.0065743829 -8.4425935e-08 4.2764278e-08 -1.7141974e-07 -1.2462234e-07 -0.0065743829 0 13926900 -0.0065743834 -0.0065743834 -8.3941769e-08 4.2173549e-08 -1.6977047e-07 -1.2422839e-07 -0.0065743834 0 13927000 -0.0065743839 -0.0065743839 -8.3465157e-08 4.1595256e-08 -1.6815323e-07 -1.238375e-07 -0.0065743839 0 13927100 -0.0065743845 -0.0065743845 -8.2995894e-08 4.1029125e-08 -1.6656721e-07 -1.234496e-07 -0.0065743845 0 13927200 -0.006574385 -0.006574385 -8.2533797e-08 4.0474834e-08 -1.6501164e-07 -1.2306459e-07 -0.006574385 0 13927300 -0.0065743855 -0.0065743855 -8.2078684e-08 3.9932083e-08 -1.6348575e-07 -1.2268238e-07 -0.0065743855 0 13927400 -0.006574386 -0.006574386 -8.1630379e-08 3.9400582e-08 -1.619888e-07 -1.2230292e-07 -0.006574386 0 13927500 -0.0065743866 -0.0065743866 -8.1188707e-08 3.8880063e-08 -1.6052005e-07 -1.2192613e-07 -0.0065743866 0 13927600 -0.0065743871 -0.0065743871 -8.0753504e-08 3.8370248e-08 -1.5907883e-07 -1.2155193e-07 -0.0065743871 0 13927700 -0.0065743876 -0.0065743876 -8.0324617e-08 3.7870862e-08 -1.5766444e-07 -1.2118028e-07 -0.0065743876 0 13927800 -0.0065743881 -0.0065743881 -7.9901889e-08 3.7381647e-08 -1.5627621e-07 -1.2081111e-07 -0.0065743881 0 13927900 -0.0065743886 -0.0065743886 -7.9485168e-08 3.6902363e-08 -1.5491351e-07 -1.2044436e-07 -0.0065743886 0 13928000 -0.0065743891 -0.0065743891 -7.9074317e-08 3.6432751e-08 -1.5357572e-07 -1.2007998e-07 -0.0065743891 0 13928100 -0.0065743896 -0.0065743896 -7.8669182e-08 3.5972587e-08 -1.522622e-07 -1.1971793e-07 -0.0065743896 0 13928200 -0.0065743901 -0.0065743901 -7.8269645e-08 3.5521622e-08 -1.509724e-07 -1.1935816e-07 -0.0065743901 0 13928300 -0.0065743906 -0.0065743906 -7.7875562e-08 3.5079644e-08 -1.4970571e-07 -1.1900062e-07 -0.0065743906 0 13928400 -0.0065743911 -0.0065743911 -7.7486819e-08 3.4646423e-08 -1.4846159e-07 -1.1864529e-07 -0.0065743911 0 13928500 -0.0065743916 -0.0065743916 -7.7103279e-08 3.4221745e-08 -1.472395e-07 -1.1829209e-07 -0.0065743916 0 13928600 -0.0065743921 -0.0065743921 -7.672484e-08 3.3805401e-08 -1.4603889e-07 -1.1794103e-07 -0.0065743921 0 13928700 -0.0065743926 -0.0065743926 -7.6351374e-08 3.3397192e-08 -1.4485927e-07 -1.1759205e-07 -0.0065743926 0 13928800 -0.0065743931 -0.0065743931 -7.5982778e-08 3.2996911e-08 -1.4370013e-07 -1.1724512e-07 -0.0065743931 0 13928900 -0.0065743935 -0.0065743935 -7.5618927e-08 3.2604396e-08 -1.4256096e-07 -1.1690022e-07 -0.0065743935 0 13929000 -0.006574394 -0.006574394 -7.5259737e-08 3.2219412e-08 -1.4144133e-07 -1.1655729e-07 -0.006574394 0 13929100 -0.0065743945 -0.0065743945 -7.4905098e-08 3.1841816e-08 -1.4034075e-07 -1.1621636e-07 -0.0065743945 0 13929200 -0.006574395 -0.006574395 -7.4554914e-08 3.1471408e-08 -1.3925878e-07 -1.1587737e-07 -0.006574395 0 13929300 -0.0065743955 -0.0065743955 -7.4209081e-08 3.1108022e-08 -1.3819498e-07 -1.1554028e-07 -0.0065743955 0 13929400 -0.006574396 -0.006574396 -7.3867509e-08 3.0751493e-08 -1.3714894e-07 -1.1520508e-07 -0.006574396 0 13929500 -0.0065743964 -0.0065743964 -7.3530114e-08 3.0401656e-08 -1.3612023e-07 -1.1487176e-07 -0.0065743964 0 13929583 -0.0065743968 -0.0065743968 -7.325318e-08 3.0116251e-08 -1.3527928e-07 -1.1459651e-07 -0.0065743968 0 Loop time of 43.6727 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657432994372 -0.00657439681632 -0.00657439682105 Force two-norm initial, final = 2.07108e-05 2.1744e-06 Force max component initial, final = 1.43559e-05 3.97898e-07 Final line search alpha, max atom move = 1 3.97898e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.509 | 39.509 | 39.509 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86387 | 0.86387 | 0.86387 | 0.0 | 1.98 Output | 0.0034406 | 0.0034406 | 0.0034406 | 0.0 | 0.01 Modify | 0.063855 | 0.063855 | 0.063855 | 0.0 | 0.15 Other | | 3.233 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13929583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13929583 -0.0065736306 -0.0065736306 0.0010307579 0.0050510631 -0.005032132 0.0030733425 -0.0065736306 0 13929600 -0.0065736337 -0.0065736337 8.6987775e-05 0.0016600354 -0.0020334228 0.00063435077 -0.0065736337 0 13929700 -0.0065736348 -0.0065736348 -3.8163877e-08 4.5723408e-06 -4.5713258e-06 -1.1550668e-07 -0.0065736348 0 13929800 -0.0065736354 -0.0065736354 -3.8477322e-08 -3.6553531e-07 4.9600135e-07 -2.4589801e-07 -0.0065736354 0 13929900 -0.0065736359 -0.0065736359 -3.7924181e-08 -3.6646612e-07 4.9144989e-07 -2.3875631e-07 -0.0065736359 0 13930000 -0.0065736365 -0.0065736365 -3.7433076e-08 -3.5396732e-07 4.7391609e-07 -2.32248e-07 -0.0065736365 0 13930100 -0.006573637 -0.006573637 -3.7001083e-08 -3.4184023e-07 4.5688627e-07 -2.2604928e-07 -0.006573637 0 13930200 -0.0065736375 -0.0065736375 -3.6623389e-08 -3.3010851e-07 4.403804e-07 -2.2014206e-07 -0.0065736375 0 13930300 -0.0065736381 -0.0065736381 -3.6295536e-08 -3.187584e-07 4.2438225e-07 -2.1451045e-07 -0.0065736381 0 13930400 -0.0065736386 -0.0065736386 -3.6013367e-08 -3.0777663e-07 4.0887604e-07 -2.0913951e-07 -0.0065736386 0 13930500 -0.0065736391 -0.0065736391 -3.5773039e-08 -2.9715039e-07 3.9384644e-07 -2.0401516e-07 -0.0065736391 0 13930600 -0.0065736396 -0.0065736396 -3.5570981e-08 -2.8686739e-07 3.7927863e-07 -1.9912418e-07 -0.0065736396 0 13930700 -0.00657364 -0.00657364 -3.5403887e-08 -2.7691577e-07 3.6515821e-07 -1.9445409e-07 -0.00657364 0 13930800 -0.0065736405 -0.0065736405 -3.526868e-08 -2.6728415e-07 3.5147128e-07 -1.8999317e-07 -0.0065736405 0 13930900 -0.006573641 -0.006573641 -3.5162526e-08 -2.5796155e-07 3.3820434e-07 -1.8573036e-07 -0.006573641 0 13931000 -0.0065736414 -0.0065736414 -3.5082779e-08 -2.4893741e-07 3.2534434e-07 -1.8165527e-07 -0.0065736414 0 13931100 -0.0065736419 -0.0065736419 -3.5027005e-08 -2.4020157e-07 3.1287862e-07 -1.7775807e-07 -0.0065736419 0 13931200 -0.0065736423 -0.0065736423 -3.4992944e-08 -2.3174424e-07 3.0079492e-07 -1.7402952e-07 -0.0065736423 0 13931300 -0.0065736427 -0.0065736427 -3.4978511e-08 -2.2355598e-07 2.8908136e-07 -1.7046092e-07 -0.0065736427 0 13931400 -0.0065736431 -0.0065736431 -3.4981765e-08 -2.1562772e-07 2.7772645e-07 -1.6704403e-07 -0.0065736431 0 13931500 -0.0065736436 -0.0065736436 -3.5000937e-08 -2.0795071e-07 2.6671904e-07 -1.6377114e-07 -0.0065736436 0 13931600 -0.006573644 -0.006573644 -3.5034356e-08 -2.0051649e-07 2.5604835e-07 -1.6063493e-07 -0.006573644 0 13931700 -0.0065736444 -0.0065736444 -3.5080511e-08 -1.9331697e-07 2.4570392e-07 -1.5762849e-07 -0.0065736444 0 13931800 -0.0065736448 -0.0065736448 -3.5137986e-08 -1.863443e-07 2.3567565e-07 -1.5474531e-07 -0.0065736448 0 13931900 -0.0065736452 -0.0065736452 -3.5205491e-08 -1.7959092e-07 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9.3831217e-08 -1.1690779e-07 -0.0065736518 0 13933800 -0.0065736521 -0.0065736521 -3.7253856e-08 -8.4631906e-08 8.8424978e-08 -1.1555464e-07 -0.0065736521 0 13933900 -0.0065736524 -0.0065736524 -3.7364227e-08 -8.1028598e-08 8.3182535e-08 -1.1424662e-07 -0.0065736524 0 13934000 -0.0065736528 -0.0065736528 -3.747266e-08 -7.7535059e-08 7.8098865e-08 -1.1298179e-07 -0.0065736528 0 13934100 -0.0065736531 -0.0065736531 -3.7578998e-08 -7.4147825e-08 7.3169108e-08 -1.1175828e-07 -0.0065736531 0 13934200 -0.0065736535 -0.0065736535 -3.7683093e-08 -7.0863512e-08 6.8388566e-08 -1.1057433e-07 -0.0065736535 0 13934300 -0.0065736538 -0.0065736538 -3.7784823e-08 -6.7678888e-08 6.3752694e-08 -1.0942828e-07 -0.0065736538 0 13934400 -0.0065736541 -0.0065736541 -3.7884088e-08 -6.4590816e-08 5.9257061e-08 -1.0831851e-07 -0.0065736541 0 13934500 -0.0065736544 -0.0065736544 -3.7980794e-08 -6.1596261e-08 5.4897405e-08 -1.0724353e-07 -0.0065736544 0 13934600 -0.0065736548 -0.0065736548 -3.807486e-08 -5.8692291e-08 5.0669593e-08 -1.0620188e-07 -0.0065736548 0 13934700 -0.0065736551 -0.0065736551 -3.8166221e-08 -5.5876073e-08 4.6569604e-08 -1.0519219e-07 -0.0065736551 0 13934800 -0.0065736554 -0.0065736554 -3.8254822e-08 -5.3144859e-08 4.259356e-08 -1.0421317e-07 -0.0065736554 0 13934900 -0.0065736557 -0.0065736557 -3.8340618e-08 -5.0495999e-08 3.873769e-08 -1.0326354e-07 -0.0065736557 0 13935000 -0.0065736561 -0.0065736561 -3.8423589e-08 -4.7926949e-08 3.4998342e-08 -1.0234216e-07 -0.0065736561 0 13935100 -0.0065736564 -0.0065736564 -3.8503694e-08 -4.543521e-08 3.1372001e-08 -1.0144787e-07 -0.0065736564 0 13935200 -0.0065736567 -0.0065736567 -3.8580925e-08 -4.3018386e-08 2.7855223e-08 -1.0057961e-07 -0.0065736567 0 13935300 -0.006573657 -0.006573657 -3.8655256e-08 -4.0674157e-08 2.4444716e-08 -9.9736327e-08 -0.006573657 0 13935400 -0.0065736573 -0.0065736573 -3.872671e-08 -3.8400295e-08 2.113725e-08 -9.8917084e-08 -0.0065736573 0 13935500 -0.0065736577 -0.0065736577 -3.8795268e-08 -3.6194605e-08 1.7929716e-08 -9.8120914e-08 -0.0065736577 0 13935600 -0.006573658 -0.006573658 -3.8860944e-08 -3.4055004e-08 1.4819112e-08 -9.734694e-08 -0.006573658 0 13935700 -0.0065736583 -0.0065736583 -3.8923761e-08 -3.1979462e-08 1.1802501e-08 -9.6594321e-08 -0.0065736583 0 13935800 -0.0065736586 -0.0065736586 -3.8983716e-08 -2.9965996e-08 8.8770573e-09 -9.5862208e-08 -0.0065736586 0 13935900 -0.0065736589 -0.0065736589 -3.9040856e-08 -2.8012721e-08 6.0400274e-09 -9.5149876e-08 -0.0065736589 0 13936000 -0.0065736592 -0.0065736592 -3.9095176e-08 -2.6117787e-08 3.2887844e-09 -9.4456525e-08 -0.0065736592 0 13936100 -0.0065736595 -0.0065736595 -3.9146734e-08 -2.4279413e-08 6.2072267e-10 -9.3781511e-08 -0.0065736595 0 13936200 -0.0065736598 -0.0065736598 -3.9195549e-08 -2.2495882e-08 -1.9666506e-09 -9.3124113e-08 -0.0065736598 0 13936300 -0.0065736601 -0.0065736601 -3.9241644e-08 -2.0765502e-08 -4.4757406e-09 -9.2483689e-08 -0.0065736601 0 13936400 -0.0065736604 -0.0065736604 -3.928507e-08 -1.9086689e-08 -6.9088946e-09 -9.1859626e-08 -0.0065736604 0 13936500 -0.0065736607 -0.0065736607 -3.9325867e-08 -1.7457854e-08 -9.2683969e-09 -9.125135e-08 -0.0065736607 0 13936600 -0.0065736611 -0.0065736611 -3.9364058e-08 -1.5877497e-08 -1.1556425e-08 -9.0658251e-08 -0.0065736611 0 13936700 -0.0065736614 -0.0065736614 -3.9399697e-08 -1.4344139e-08 -1.3775129e-08 -9.0079824e-08 -0.0065736614 0 13936800 -0.0065736617 -0.0065736617 -3.9432829e-08 -1.2856374e-08 -1.592658e-08 -8.9515531e-08 -0.0065736617 0 13936900 -0.006573662 -0.006573662 -3.9463486e-08 -1.1412816e-08 -1.801276e-08 -8.8964883e-08 -0.006573662 0 13937000 -0.0065736623 -0.0065736623 -3.9491718e-08 -1.0012136e-08 -2.0035632e-08 -8.8427387e-08 -0.0065736623 0 13937100 -0.0065736626 -0.0065736626 -3.9517574e-08 -8.6530539e-09 -2.199707e-08 -8.7902597e-08 -0.0065736626 0 13937200 -0.0065736629 -0.0065736629 -3.9541095e-08 -7.3343153e-09 -2.3898899e-08 -8.7390072e-08 -0.0065736629 0 13937300 -0.0065736632 -0.0065736632 -3.956233e-08 -6.0547154e-09 -2.5742883e-08 -8.688939e-08 -0.0065736632 0 13937400 -0.0065736635 -0.0065736635 -3.9581331e-08 -4.8130784e-09 -2.7530754e-08 -8.640016e-08 -0.0065736635 0 13937500 -0.0065736638 -0.0065736638 -3.9598126e-08 -3.6082634e-09 -2.9264142e-08 -8.5921974e-08 -0.0065736638 0 13937600 -0.006573664 -0.006573664 -3.9612775e-08 -2.4391908e-09 -3.0944669e-08 -8.5454464e-08 -0.006573664 0 13937700 -0.0065736643 -0.0065736643 -3.9625338e-08 -1.3047811e-09 -3.2573924e-08 -8.499731e-08 -0.0065736643 0 13937800 -0.0065736646 -0.0065736646 -3.9635831e-08 -2.0401013e-10 -3.4153378e-08 -8.4550106e-08 -0.0065736646 0 13937900 -0.0065736649 -0.0065736649 -3.9644329e-08 8.6412494e-10 -3.5684538e-08 -8.4112573e-08 -0.0065736649 0 13938000 -0.0065736652 -0.0065736652 -3.9650861e-08 1.9005859e-09 -3.7168802e-08 -8.3684367e-08 -0.0065736652 0 13938100 -0.0065736655 -0.0065736655 -3.9655476e-08 2.9063119e-09 -3.8607539e-08 -8.3265201e-08 -0.0065736655 0 13938200 -0.0065736658 -0.0065736658 -3.9658228e-08 3.882213e-09 -4.0002116e-08 -8.2854781e-08 -0.0065736658 0 13938300 -0.0065736661 -0.0065736661 -3.9659151e-08 4.8291757e-09 -4.1353812e-08 -8.2452816e-08 -0.0065736661 0 13938400 -0.0065736664 -0.0065736664 -3.9658297e-08 5.7480387e-09 -4.2663885e-08 -8.2059043e-08 -0.0065736664 0 13938500 -0.0065736667 -0.0065736667 -3.9655708e-08 6.6396375e-09 -4.3933554e-08 -8.1673208e-08 -0.0065736667 0 13938600 -0.006573667 -0.006573667 -3.9651427e-08 7.5047723e-09 -4.5164002e-08 -8.1295051e-08 -0.006573667 0 13938700 -0.0065736673 -0.0065736673 -3.9645495e-08 8.3442202e-09 -4.6356376e-08 -8.0924328e-08 -0.0065736673 0 13938800 -0.0065736675 -0.0065736675 -3.963796e-08 9.1587323e-09 -4.7511791e-08 -8.0560823e-08 -0.0065736675 0 13938900 -0.0065736678 -0.0065736678 -3.9628862e-08 9.9490339e-09 -4.8631312e-08 -8.0204308e-08 -0.0065736678 0 13939000 -0.0065736681 -0.0065736681 -3.9618246e-08 1.0715833e-08 -4.9716008e-08 -7.9854563e-08 -0.0065736681 0 13939100 -0.0065736684 -0.0065736684 -3.9606138e-08 1.1459828e-08 -5.0766864e-08 -7.9511379e-08 -0.0065736684 0 13939200 -0.0065736687 -0.0065736687 -3.9592594e-08 1.2181663e-08 -5.1784875e-08 -7.9174569e-08 -0.0065736687 0 13939300 -0.006573669 -0.006573669 -3.9577641e-08 1.2882003e-08 -5.2771e-08 -7.8843925e-08 -0.006573669 0 13939400 -0.0065736693 -0.0065736693 -3.9561329e-08 1.3561449e-08 -5.3726157e-08 -7.851928e-08 -0.0065736693 0 13939500 -0.0065736695 -0.0065736695 -3.954369e-08 1.4220625e-08 -5.4651245e-08 -7.8200449e-08 -0.0065736695 0 13939583 -0.0065736698 -0.0065736698 -3.9528057e-08 1.4752768e-08 -5.539685e-08 -7.7940088e-08 -0.0065736698 0 Loop time of 43.6091 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065736306228 -0.00657366976609 -0.00657366976891 Force two-norm initial, final = 2.06312e-05 1.67925e-06 Force max component initial, final = 1.33246e-05 2.94017e-07 Final line search alpha, max atom move = 1 2.94017e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.433 | 39.433 | 39.433 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95775 | 0.95775 | 0.95775 | 0.0 | 2.20 Output | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 0.01 Modify | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.11 Other | | 3.167 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13939583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13939583 -0.0065713791 -0.0065713791 0.0030097944 0.0043223328 -0.0045062058 0.0092132562 -0.0065713791 0 13939600 -0.0065713849 -0.0065713849 0.00025632576 0.0010112629 -0.0021793168 0.0019370312 -0.0065713849 0 13939700 -0.0065713885 -0.0065713885 -1.0245275e-07 1.5142772e-06 -9.9762138e-07 -8.2401407e-07 -0.0065713885 0 13939800 -0.0065713914 -0.0065713914 -9.1109348e-08 -2.2632785e-06 3.4147403e-06 -1.4247898e-06 -0.0065713914 0 13939900 -0.0065713942 -0.0065713942 -8.0052104e-08 -2.204428e-06 3.3271476e-06 -1.3628759e-06 -0.0065713942 0 13940000 -0.0065713968 -0.0065713968 -6.9888252e-08 -2.1368031e-06 3.2314979e-06 -1.3043596e-06 -0.0065713968 0 13940100 -0.0065713993 -0.0065713993 -6.0553052e-08 -2.0715545e-06 3.1388285e-06 -1.2489332e-06 -0.0065713993 0 13940200 -0.0065714017 -0.0065714017 -5.1986482e-08 -2.0086149e-06 3.0490686e-06 -1.1964131e-06 -0.0065714017 0 13940300 -0.0065714039 -0.0065714039 -4.413275e-08 -1.9478909e-06 2.9621211e-06 -1.1466285e-06 -0.0065714039 0 13940400 -0.0065714061 -0.0065714061 -3.6939969e-08 -1.889293e-06 2.8778925e-06 -1.0994194e-06 -0.0065714061 0 13940500 -0.0065714081 -0.0065714081 -3.0359902e-08 -1.8327363e-06 2.7962923e-06 -1.0546357e-06 -0.0065714081 0 13940600 -0.00657141 -0.00657141 -2.434771e-08 -1.7781394e-06 2.7172331e-06 -1.0121369e-06 -0.00657141 0 13940700 -0.0065714119 -0.0065714119 -1.8861676e-08 -1.7254248e-06 2.6406308e-06 -9.7179111e-07 -0.0065714119 0 13940800 -0.0065714136 -0.0065714136 -1.3863042e-08 -1.6745183e-06 2.566404e-06 -9.3347479e-07 -0.0065714136 0 13940900 -0.0065714153 -0.0065714153 -9.3157647e-09 -1.6253494e-06 2.4944741e-06 -8.9707198e-07 -0.0065714153 0 13941000 -0.0065714169 -0.0065714169 -5.1863522e-09 -1.5778504e-06 2.4247653e-06 -8.6247394e-07 -0.0065714169 0 13941100 -0.0065714184 -0.0065714184 -1.4436582e-09 -1.5319568e-06 2.3572044e-06 -8.2957859e-07 -0.0065714184 0 13941200 -0.0065714198 -0.0065714198 1.9412693e-09 -1.4876067e-06 2.2917207e-06 -7.9829011e-07 -0.0065714198 0 13941300 -0.0065714212 -0.0065714212 4.9952972e-09 -1.4447412e-06 2.2282458e-06 -7.6851863e-07 -0.0065714212 0 13941400 -0.0065714225 -0.0065714225 7.7434474e-09 -1.4033038e-06 2.1667138e-06 -7.4017966e-07 -0.0065714225 0 13941500 -0.0065714238 -0.0065714238 1.0208928e-08 -1.3632405e-06 2.1070612e-06 -7.1319391e-07 -0.0065714238 0 13941600 -0.006571425 -0.006571425 1.2413327e-08 -1.3244995e-06 2.0492263e-06 -6.8748686e-07 -0.006571425 0 13941700 -0.0065714261 -0.0065714261 1.4376684e-08 -1.2870313e-06 1.9931498e-06 -6.6298851e-07 -0.0065714261 0 13941800 -0.0065714272 -0.0065714272 1.6117629e-08 -1.2507885e-06 1.9387744e-06 -6.3963302e-07 -0.0065714272 0 13941900 -0.0065714282 -0.0065714282 1.7653449e-08 -1.2157257e-06 1.8860446e-06 -6.1735853e-07 -0.0065714282 0 13942000 -0.0065714293 -0.0065714293 1.90002e-08 -1.1817994e-06 1.8349069e-06 -5.9610687e-07 -0.0065714293 0 13942100 -0.0065714302 -0.0065714302 2.0172808e-08 -1.1489679e-06 1.7853096e-06 -5.7582329e-07 -0.0065714302 0 13942200 -0.0065714312 -0.0065714312 2.1185112e-08 -1.1171912e-06 1.7372028e-06 -5.5645629e-07 -0.0065714312 0 13942300 -0.006571432 -0.006571432 2.204996e-08 -1.086431e-06 1.6905383e-06 -5.3795744e-07 -0.006571432 0 13942400 -0.0065714329 -0.0065714329 2.2779284e-08 -1.0566505e-06 1.6452694e-06 -5.2028109e-07 -0.0065714329 0 13942500 -0.0065714337 -0.0065714337 2.3384139e-08 -1.0278145e-06 1.6013512e-06 -5.0338431e-07 -0.0065714337 0 13942600 -0.0065714345 -0.0065714345 2.3874806e-08 -9.9988908e-07 1.5587401e-06 -4.872266e-07 -0.0065714345 0 13942700 -0.0065714353 -0.0065714353 2.4260811e-08 -9.7284184e-07 1.5173941e-06 -4.7176986e-07 -0.0065714353 0 13942800 -0.006571436 -0.006571436 2.4550968e-08 -9.4664158e-07 1.4772726e-06 -4.5697816e-07 -0.006571436 0 13942900 -0.0065714367 -0.0065714367 2.4753477e-08 -9.2125836e-07 1.4383364e-06 -4.4281764e-07 -0.0065714367 0 13943000 -0.0065714374 -0.0065714374 2.4875926e-08 -8.9666344e-07 1.4005476e-06 -4.2925637e-07 -0.0065714374 0 13943100 -0.0065714381 -0.0065714381 2.4925343e-08 -8.7282918e-07 1.3638694e-06 -4.1626422e-07 -0.0065714381 0 13943200 -0.0065714387 -0.0065714387 2.490824e-08 -8.4972908e-07 1.3282666e-06 -4.0381278e-07 -0.0065714387 0 13943300 -0.0065714393 -0.0065714393 2.4830661e-08 -8.2733762e-07 1.2937048e-06 -3.9187521e-07 -0.0065714393 0 13943400 -0.0065714399 -0.0065714399 2.4698175e-08 -8.0563029e-07 1.260151e-06 -3.8042624e-07 -0.0065714399 0 13943500 -0.0065714405 -0.0065714405 2.4515961e-08 -7.8458352e-07 1.2275733e-06 -3.6944192e-07 -0.0065714405 0 13943600 -0.0065714411 -0.0065714411 2.4288799e-08 -7.6417466e-07 1.1959407e-06 -3.5889969e-07 -0.0065714411 0 13943700 -0.0065714416 -0.0065714416 2.4021106e-08 -7.4438192e-07 1.1652234e-06 -3.487782e-07 -0.0065714416 0 13943800 -0.0065714421 -0.0065714421 2.3716975e-08 -7.2518432e-07 1.1353925e-06 -3.3905728e-07 -0.0065714421 0 13943900 -0.0065714426 -0.0065714426 2.3380174e-08 -7.065617e-07 1.1064201e-06 -3.2971788e-07 -0.0065714426 0 13944000 -0.0065714431 -0.0065714431 2.3014204e-08 -6.8849464e-07 1.0782792e-06 -3.2074195e-07 -0.0065714431 0 13944100 -0.0065714436 -0.0065714436 2.262227e-08 -6.7096447e-07 1.0509437e-06 -3.1211244e-07 -0.0065714436 0 13944200 -0.0065714441 -0.0065714441 2.2207355e-08 -6.5395319e-07 1.0243884e-06 -3.0381319e-07 -0.0065714441 0 13944300 -0.0065714445 -0.0065714445 2.1772189e-08 -6.3744349e-07 9.98589e-07 -2.9582894e-07 -0.0065714445 0 13944400 -0.006571445 -0.006571445 2.1319302e-08 -6.2141869e-07 9.735218e-07 -2.8814521e-07 -0.006571445 0 13944500 -0.0065714454 -0.0065714454 2.0851014e-08 -6.0586273e-07 9.4916404e-07 -2.8074828e-07 -0.0065714454 0 13944600 -0.0065714458 -0.0065714458 2.0369456e-08 -5.9076014e-07 9.2549368e-07 -2.7362517e-07 -0.0065714458 0 13944700 -0.0065714462 -0.0065714462 1.9876609e-08 -5.7609601e-07 9.024894e-07 -2.6676356e-07 -0.0065714462 0 13944800 -0.0065714466 -0.0065714466 1.9374267e-08 -5.6185597e-07 8.8013056e-07 -2.6015179e-07 -0.0065714466 0 13944900 -0.006571447 -0.006571447 1.8864088e-08 -5.4802619e-07 8.5839725e-07 -2.5377879e-07 -0.006571447 0 13945000 -0.0065714474 -0.0065714474 1.8347607e-08 -5.3459331e-07 8.3727018e-07 -2.4763405e-07 -0.0065714474 0 13945100 -0.0065714478 -0.0065714478 1.7826206e-08 -5.2154445e-07 8.1673067e-07 -2.4170759e-07 -0.0065714478 0 13945200 -0.0065714481 -0.0065714481 1.7301148e-08 -5.0886725e-07 7.9676067e-07 -2.3598998e-07 -0.0065714481 0 13945300 -0.0065714485 -0.0065714485 1.6773619e-08 -4.9654971e-07 7.7734277e-07 -2.304722e-07 -0.0065714485 0 13945400 -0.0065714488 -0.0065714488 1.6244665e-08 -4.845803e-07 7.5846003e-07 -2.2514573e-07 -0.0065714488 0 13945500 -0.0065714492 -0.0065714492 1.5715268e-08 -4.729479e-07 7.4009615e-07 -2.2000244e-07 -0.0065714492 0 13945600 -0.0065714495 -0.0065714495 1.5186303e-08 -4.6164176e-07 7.222353e-07 -2.1503463e-07 -0.0065714495 0 13945700 -0.0065714498 -0.0065714498 1.465857e-08 -4.5065153e-07 7.0486221e-07 -2.1023498e-07 -0.0065714498 0 13945800 -0.0065714502 -0.0065714502 1.413279e-08 -4.3996721e-07 6.8796205e-07 -2.0559648e-07 -0.0065714502 0 13945900 -0.0065714505 -0.0065714505 1.3609633e-08 -4.2957914e-07 6.7152054e-07 -2.0111251e-07 -0.0065714505 0 13946000 -0.0065714508 -0.0065714508 1.308968e-08 -4.1947802e-07 6.5552381e-07 -1.9677676e-07 -0.0065714508 0 13946100 -0.0065714511 -0.0065714511 1.2573478e-08 -4.0965484e-07 6.3995846e-07 -1.9258318e-07 -0.0065714511 0 13946200 -0.0065714514 -0.0065714514 1.2061487e-08 -4.0010094e-07 6.2481149e-07 -1.8852609e-07 -0.0065714514 0 13946300 -0.0065714517 -0.0065714517 1.155414e-08 -3.9080793e-07 6.1007036e-07 -1.8460001e-07 -0.0065714517 0 13946400 -0.006571452 -0.006571452 1.105183e-08 -3.8176771e-07 5.9572292e-07 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-1.2920178e-07 -0.0065714564 0 13948300 -0.0065714567 -0.0065714567 2.7289078e-09 -2.4904568e-07 3.8429441e-07 -1.2706201e-07 -0.0065714567 0 13948400 -0.0065714569 -0.0065714569 2.3602941e-09 -2.4372129e-07 3.757837e-07 -1.2498152e-07 -0.0065714569 0 13948500 -0.0065714571 -0.0065714571 1.9985588e-09 -2.3853031e-07 3.6748425e-07 -1.2295826e-07 -0.0065714571 0 13948600 -0.0065714573 -0.0065714573 1.6436367e-09 -2.3346887e-07 3.5939009e-07 -1.2099032e-07 -0.0065714573 0 13948700 -0.0065714575 -0.0065714575 1.2954622e-09 -2.2853322e-07 3.5149538e-07 -1.1907578e-07 -0.0065714575 0 13948800 -0.0065714577 -0.0065714577 9.5395523e-10 -2.2371974e-07 3.4379447e-07 -1.1721286e-07 -0.0065714577 0 13948900 -0.0065714579 -0.0065714579 6.1904473e-10 -2.1902494e-07 3.3628192e-07 -1.1539984e-07 -0.0065714579 0 13949000 -0.0065714581 -0.0065714581 2.9064895e-10 -2.1444541e-07 3.289524e-07 -1.1363504e-07 -0.0065714581 0 13949100 -0.0065714583 -0.0065714583 -3.1319842e-11 -2.0997787e-07 3.2180079e-07 -1.1191688e-07 -0.0065714583 0 13949200 -0.0065714585 -0.0065714585 -3.4695199e-10 -2.0561914e-07 3.1482211e-07 -1.1024383e-07 -0.0065714585 0 13949300 -0.0065714587 -0.0065714587 -6.5632909e-10 -2.0136612e-07 3.0801153e-07 -1.086144e-07 -0.0065714587 0 13949400 -0.0065714589 -0.0065714589 -9.5954274e-10 -1.9721583e-07 3.0136439e-07 -1.0702719e-07 -0.0065714589 0 13949500 -0.0065714591 -0.0065714591 -1.2566881e-09 -1.9316538e-07 2.9487613e-07 -1.0548081e-07 -0.0065714591 0 13949583 -0.0065714593 -0.0065714593 -1.498789e-09 -1.8987732e-07 2.8960838e-07 -1.0422742e-07 -0.0065714593 0 Loop time of 43.6324 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065713791011 -0.00657145928897 -0.0065714592909 Force two-norm initial, final = 2.99136e-05 1.38887e-06 Force max component initial, final = 2.43059e-05 2.27006e-07 Final line search alpha, max atom move = 1 2.27006e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.926 | 38.926 | 38.926 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9825 | 0.9825 | 0.9825 | 0.0 | 2.25 Output | 0.019779 | 0.019779 | 0.019779 | 0.0 | 0.05 Modify | 0.072024 | 0.072024 | 0.072024 | 0.0 | 0.17 Other | | 3.632 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13949583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13949583 -0.0065676406 -0.0065676406 0.0049950994 0.0031971636 -0.0037359602 0.015524095 -0.0065676406 0 13949600 -0.0065676527 -0.0065676527 0.00042677549 0.00022249962 -0.0022203435 0.0032781704 -0.0065676527 0 13949700 -0.0065676626 -0.0065676626 -2.6874706e-07 -2.1396448e-06 4.6478575e-06 -3.3144539e-06 -0.0065676626 0 13949800 -0.0065676713 -0.0065676713 -2.3411172e-07 -4.3889086e-06 8.0287189e-06 -4.3421455e-06 -0.0065676713 0 13949900 -0.0065676796 -0.0065676796 -2.0082589e-07 -4.2534946e-06 7.8000007e-06 -4.1489838e-06 -0.0065676796 0 13950000 -0.0065676873 -0.0065676873 -1.7030761e-07 -4.1159834e-06 7.5712825e-06 -3.9662219e-06 -0.0065676873 0 13950100 -0.0065676947 -0.0065676947 -1.4234696e-07 -3.9838993e-06 7.3502795e-06 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-0.0065678421 0 13956500 -0.0065678427 -0.0065678427 7.3660594e-08 -7.4910608e-07 1.4801618e-06 -5.1007394e-07 -0.0065678427 0 13956600 -0.0065678434 -0.0065678434 7.2403871e-08 -7.3376918e-07 1.450116e-06 -4.9913526e-07 -0.0065678434 0 13956700 -0.006567844 -0.006567844 7.1162993e-08 -7.1884903e-07 1.4208689e-06 -4.8853087e-07 -0.006567844 0 13956800 -0.0065678446 -0.0065678446 6.9938516e-08 -7.0433226e-07 1.3923957e-06 -4.782479e-07 -0.0065678446 0 13956900 -0.0065678452 -0.0065678452 6.8730907e-08 -6.9020599e-07 1.3646728e-06 -4.6827405e-07 -0.0065678452 0 13957000 -0.0065678458 -0.0065678458 6.7540551e-08 -6.7645782e-07 1.3376771e-06 -4.5859761e-07 -0.0065678458 0 13957100 -0.0065678464 -0.0065678464 6.6367771e-08 -6.6307575e-07 1.3113865e-06 -4.4920739e-07 -0.0065678464 0 13957200 -0.0065678469 -0.0065678469 6.5212825e-08 -6.5004824e-07 1.2857794e-06 -4.400927e-07 -0.0065678469 0 13957300 -0.0065678475 -0.0065678475 6.4075934e-08 -6.3736415e-07 1.2608352e-06 -4.312433e-07 -0.0065678475 0 13957400 -0.006567848 -0.006567848 6.2957223e-08 -6.2501273e-07 1.2365339e-06 -4.2264946e-07 -0.006567848 0 13957500 -0.0065678486 -0.0065678486 6.1856807e-08 -6.1298361e-07 1.2128559e-06 -4.1430184e-07 -0.0065678486 0 13957600 -0.0065678491 -0.0065678491 6.0774739e-08 -6.0126681e-07 1.1897825e-06 -4.0619151e-07 -0.0065678491 0 13957700 -0.0065678496 -0.0065678496 5.9711052e-08 -5.8985263e-07 1.1672957e-06 -3.9830993e-07 -0.0065678496 0 13957800 -0.0065678501 -0.0065678501 5.8665726e-08 -5.7873179e-07 1.1453779e-06 -3.9064894e-07 -0.0065678501 0 13957900 -0.0065678506 -0.0065678506 5.7638713e-08 -5.6789527e-07 1.1240121e-06 -3.8320071e-07 -0.0065678506 0 13958000 -0.0065678511 -0.0065678511 5.6629952e-08 -5.5733439e-07 1.103182e-06 -3.7595775e-07 -0.0065678511 0 13958100 -0.0065678516 -0.0065678516 5.5639319e-08 -5.4704076e-07 1.0828716e-06 -3.6891289e-07 -0.0065678516 0 13958200 -0.006567852 -0.006567852 5.4666703e-08 -5.3700629e-07 1.0630657e-06 -3.6205926e-07 -0.006567852 0 13958300 -0.0065678525 -0.0065678525 5.3711958e-08 -5.2722313e-07 1.0437493e-06 -3.5539027e-07 -0.0065678525 0 13958400 -0.0065678529 -0.0065678529 5.2774924e-08 -5.1768376e-07 1.0249081e-06 -3.4889959e-07 -0.0065678529 0 13958500 -0.0065678534 -0.0065678534 5.1855412e-08 -5.0838084e-07 1.0065283e-06 -3.4258119e-07 -0.0065678534 0 13958600 -0.0065678538 -0.0065678538 5.0953235e-08 -4.9930733e-07 9.8859628e-07 -3.3642924e-07 -0.0065678538 0 13958700 -0.0065678542 -0.0065678542 5.0068182e-08 -4.9045642e-07 9.7109914e-07 -3.3043817e-07 -0.0065678542 0 13958800 -0.0065678546 -0.0065678546 4.9200036e-08 -4.818215e-07 9.5402425e-07 -3.2460264e-07 -0.0065678546 0 13958900 -0.006567855 -0.006567855 4.8348565e-08 -4.7339623e-07 9.3735942e-07 -3.189175e-07 -0.006567855 0 13959000 -0.0065678554 -0.0065678554 4.7513535e-08 -4.6517442e-07 9.2109284e-07 -3.1337781e-07 -0.0065678554 0 13959100 -0.0065678558 -0.0065678558 4.6694708e-08 -4.5715014e-07 9.0521311e-07 -3.0797885e-07 -0.0065678558 0 13959200 -0.0065678562 -0.0065678562 4.5891832e-08 -4.4931761e-07 8.8970916e-07 -3.0271605e-07 -0.0065678562 0 13959300 -0.0065678566 -0.0065678566 4.5104647e-08 -4.4167128e-07 8.7457025e-07 -2.9758503e-07 -0.0065678566 0 13959400 -0.006567857 -0.006567857 4.4332903e-08 -4.3420577e-07 8.5978607e-07 -2.9258159e-07 -0.006567857 0 13959500 -0.0065678574 -0.0065678574 4.3576331e-08 -4.2691586e-07 8.4534652e-07 -2.8770167e-07 -0.0065678574 0 13959583 -0.0065678577 -0.0065678577 4.2959708e-08 -4.2099498e-07 8.3361648e-07 -2.8374238e-07 -0.0065678577 0 Loop time of 43.6696 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656764063843 -0.00656785765177 -0.0065678576554 Force two-norm initial, final = 4.40866e-05 1.90452e-06 Force max component initial, final = 4.0962e-05 4.28709e-07 Final line search alpha, max atom move = 1 4.28709e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0343 | 1.0343 | 1.0343 | 0.0 | 2.37 Output | 0.023783 | 0.023783 | 0.023783 | 0.0 | 0.05 Modify | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.07 Other | | 3.231 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13959583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13959583 -0.0065627787 -0.0065627787 0.00666249 0.0018448548 -0.0028591873 0.021001803 -0.0065627787 0 13959600 -0.0065627992 -0.0065627992 0.00057124534 -0.00057248452 -0.0021541278 0.0044403484 -0.0065627992 0 13959700 -0.0065628178 -0.0065628178 -3.2212612e-07 -4.44179e-06 1.0938535e-05 -7.4631238e-06 -0.0065628178 0 13959800 -0.0065628343 -0.0065628343 -2.637466e-07 -5.1368861e-06 1.3112337e-05 -8.7666909e-06 -0.0065628343 0 13959900 -0.0065628499 -0.0065628499 -2.0714348e-07 -4.9601851e-06 1.2714372e-05 -8.3756175e-06 -0.0065628499 0 13960000 -0.0065628647 -0.0065628647 -1.5569214e-07 -4.7874034e-06 1.232635e-05 -8.006023e-06 -0.0065628647 0 13960100 -0.0065628786 -0.0065628786 -1.0897778e-07 -4.6222486e-06 1.1952384e-05 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-0.0065631966 0 13969200 -0.0065631974 -0.0065631974 9.8806443e-08 -5.2529665e-07 1.4986667e-06 -6.769507e-07 -0.0065631974 0 13969300 -0.0065631983 -0.0065631983 9.7295093e-08 -5.1707778e-07 1.4753216e-06 -6.6635858e-07 -0.0065631983 0 13969400 -0.0065631992 -0.0065631992 9.5816702e-08 -5.0905235e-07 1.4525222e-06 -6.5601973e-07 -0.0065631992 0 13969500 -0.0065632 -0.0065632 9.4370566e-08 -5.0121462e-07 1.4302525e-06 -6.4592618e-07 -0.0065632 0 13969583 -0.0065632007 -0.0065632007 9.3194253e-08 -4.9484792e-07 1.41216e-06 -6.3772936e-07 -0.0065632007 0 Loop time of 43.6739 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656277867369 -0.00656320071542 -0.00656320072374 Force two-norm initial, final = 5.77826e-05 2.88507e-06 Force max component initial, final = 5.5432e-05 7.35642e-07 Final line search alpha, max atom move = 1 7.35642e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.222 | 39.222 | 39.222 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0974 | 1.0974 | 1.0974 | 0.0 | 2.51 Output | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 0.01 Modify | 0.071963 | 0.071963 | 0.071963 | 0.0 | 0.16 Other | | 3.279 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13969583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13969583 -0.0065574375 -0.0065574375 0.0076025928 0.00031400184 -0.0023060675 0.024799844 -0.0065574375 0 13969600 -0.0065574658 -0.0065574658 0.00065471537 -0.0012549684 -0.0020511686 0.0052702831 -0.0065574658 0 13969700 -0.0065574923 -0.0065574923 -8.7059503e-08 -4.217624e-06 1.6074702e-05 -1.2118256e-05 -0.0065574923 0 13969800 -0.0065575158 -0.0065575158 -1.9036422e-08 -3.6903638e-06 1.7158989e-05 -1.3525735e-05 -0.0065575158 0 13969900 -0.006557538 -0.006557538 4.7901504e-08 -3.5464952e-06 1.6615524e-05 -1.2925324e-05 -0.006557538 0 13970000 -0.0065575591 -0.0065575591 1.0788684e-07 -3.4089701e-06 1.6091102e-05 -1.2358471e-05 -0.0065575591 0 13970100 -0.0065575789 -0.0065575789 1.6151761e-07 -3.2784073e-06 1.5586714e-05 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-0.0065580423 0 13978300 -0.0065580441 -0.0065580441 1.7749412e-07 -4.1393375e-07 2.2774882e-06 -1.3310721e-06 -0.0065580441 0 13978400 -0.0065580459 -0.0065580459 1.7449545e-07 -4.0735759e-07 2.2411364e-06 -1.3102924e-06 -0.0065580459 0 13978500 -0.0065580476 -0.0065580476 1.7156819e-07 -4.0094512e-07 2.2056818e-06 -1.2900321e-06 -0.0065580476 0 13978600 -0.0065580494 -0.0065580494 1.6871066e-07 -3.9469114e-07 2.171097e-06 -1.2702739e-06 -0.0065580494 0 13978700 -0.006558051 -0.006558051 1.6592121e-07 -3.8859062e-07 2.1373556e-06 -1.2510014e-06 -0.006558051 0 13978800 -0.0065580527 -0.0065580527 1.6319822e-07 -3.8263872e-07 2.1044319e-06 -1.2321986e-06 -0.0065580527 0 13978900 -0.0065580544 -0.0065580544 1.6054009e-07 -3.768308e-07 2.0723013e-06 -1.2138502e-06 -0.0065580544 0 13979000 -0.006558056 -0.006558056 1.5794522e-07 -3.7116238e-07 2.0409398e-06 -1.1959418e-06 -0.006558056 0 13979100 -0.0065580576 -0.0065580576 1.5541208e-07 -3.6562914e-07 2.0103244e-06 -1.178459e-06 -0.0065580576 0 13979200 -0.0065580592 -0.0065580592 1.5293911e-07 -3.6022693e-07 1.9804328e-06 -1.1613886e-06 -0.0065580592 0 13979300 -0.0065580607 -0.0065580607 1.5052485e-07 -3.5495173e-07 1.9512436e-06 -1.1447173e-06 -0.0065580607 0 13979400 -0.0065580623 -0.0065580623 1.481678e-07 -3.4979968e-07 1.9227359e-06 -1.1284328e-06 -0.0065580623 0 13979500 -0.0065580638 -0.0065580638 1.4586651e-07 -3.4476705e-07 1.8948896e-06 -1.112523e-06 -0.0065580638 0 13979583 -0.0065580651 -0.0065580651 1.4399779e-07 -3.4067809e-07 1.8722656e-06 -1.0995941e-06 -0.0065580651 0 Loop time of 43.7034 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655743750895 -0.00655806504934 -0.00655806506432 Force two-norm initial, final = 6.77561e-05 3.87067e-06 Force max component initial, final = 6.54829e-05 9.87494e-07 Final line search alpha, max atom move = 1 9.87494e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.996 | 38.996 | 38.996 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2482 | 1.2482 | 1.2482 | 0.0 | 2.86 Output | 0.037258 | 0.037258 | 0.037258 | 0.0 | 0.09 Modify | 0.067923 | 0.067923 | 0.067923 | 0.0 | 0.16 Other | | 3.354 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13979583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13979583 -0.0065518734 -0.0065518734 0.0082868424 -0.00066576693 -0.0013482653 0.026874559 -0.0065518734 0 13979600 -0.0065519065 -0.0065519065 0.00071715513 -0.0017168254 -0.0018086772 0.005676968 -0.0065519065 0 13979700 -0.0065519379 -0.0065519379 4.0978796e-07 -1.9905573e-06 1.9300225e-05 -1.6080304e-05 -0.0065519379 0 13979800 -0.0065519659 -0.0065519659 4.6961895e-07 -5.963198e-07 1.9435958e-05 -1.7430781e-05 -0.0065519659 0 13979900 -0.0065519924 -0.0065519924 5.2986096e-07 -5.4908223e-07 1.8804348e-05 -1.6665683e-05 -0.0065519924 0 13980000 -0.0065520174 -0.0065520174 5.8254164e-07 -5.0690216e-07 1.8198254e-05 -1.5943727e-05 -0.0065520174 0 13980100 -0.0065520412 -0.0065520412 6.2835754e-07 -4.6809704e-07 1.7616108e-05 -1.5262938e-05 -0.0065520412 0 13980200 -0.0065520636 -0.0065520636 6.6794874e-07 -4.3239164e-07 1.7056827e-05 -1.4620589e-05 -0.0065520636 0 13980300 -0.006552085 -0.006552085 7.0189988e-07 -3.9953585e-07 1.6519387e-05 -1.4014151e-05 -0.006552085 0 13980400 -0.0065521052 -0.0065521052 7.3074491e-07 -3.6930014e-07 1.6002814e-05 -1.3441279e-05 -0.0065521052 0 13980500 -0.0065521245 -0.0065521245 7.5497144e-07 -3.4147375e-07 1.5506186e-05 -1.2899798e-05 -0.0065521245 0 13980600 -0.0065521428 -0.0065521428 7.7502466e-07 -3.1586315e-07 1.5028625e-05 -1.2387688e-05 -0.0065521428 0 13980700 -0.0065521602 -0.0065521602 7.9131103e-07 -2.9229064e-07 1.4569298e-05 -1.1903074e-05 -0.0065521602 0 13980800 -0.0065521769 -0.0065521769 8.042015e-07 -2.7059291e-07 1.4127412e-05 -1.1444215e-05 -0.0065521769 0 13980900 -0.0065521927 -0.0065521927 8.1403461e-07 -2.5061996e-07 1.3702214e-05 -1.1009491e-05 -0.0065521927 0 13981000 -0.0065522078 -0.0065522078 8.2111921e-07 -2.3223394e-07 1.3292988e-05 -1.0597397e-05 -0.0065522078 0 13981100 -0.0065522223 -0.0065522223 8.2573696e-07 -2.1530813e-07 1.2899051e-05 -1.0206532e-05 -0.0065522223 0 13981200 -0.0065522361 -0.0065522361 8.2814474e-07 -1.9972606e-07 1.2519754e-05 -9.8355938e-06 -0.0065522361 0 13981300 -0.0065522493 -0.0065522493 8.2857663e-07 -1.8538065e-07 1.2154478e-05 -9.4833675e-06 -0.0065522493 0 13981400 -0.006552262 -0.006552262 8.2724595e-07 -1.7217343e-07 1.1802634e-05 -9.1487225e-06 -0.006552262 0 13981500 -0.0065522742 -0.0065522742 8.2434697e-07 -1.6001382e-07 1.146366e-05 -8.8306052e-06 -0.0065522742 0 13981600 -0.0065522858 -0.0065522858 8.2005655e-07 -1.4881854e-07 1.1137021e-05 -8.5280328e-06 -0.0065522858 0 13981700 -0.006552297 -0.006552297 8.1453562e-07 -1.3851097e-07 1.0822207e-05 -8.2400887e-06 -0.006552297 0 13981800 -0.0065523078 -0.0065523078 8.0793052e-07 -1.2902062e-07 1.051873e-05 -7.9659175e-06 -0.0065523078 0 13981900 -0.0065523182 -0.0065523182 8.0037426e-07 -1.202826e-07 1.0226126e-05 -7.7047201e-06 -0.0065523182 0 13982000 -0.0065523281 -0.0065523281 7.9198767e-07 -1.1223724e-07 9.9439508e-06 -7.4557506e-06 -0.0065523281 0 13982100 -0.0065523377 -0.0065523377 7.8288041e-07 -1.0482959e-07 9.6717822e-06 -7.2183114e-06 -0.0065523377 0 13982200 -0.006552347 -0.006552347 7.7315191e-07 -9.8009096e-08 9.4092153e-06 -6.9917505e-06 -0.006552347 0 13982300 -0.0065523559 -0.0065523559 7.6289233e-07 -9.1729207e-08 9.1558641e-06 -6.7754579e-06 -0.0065523559 0 13982400 -0.0065523646 -0.0065523646 7.5218324e-07 -8.5947072e-08 8.9113596e-06 -6.5688628e-06 -0.0065523646 0 13982500 -0.0065523729 -0.0065523729 7.4109845e-07 -8.0623236e-08 8.6753492e-06 -6.3714307e-06 -0.0065523729 0 13982600 -0.006552381 -0.006552381 7.2970463e-07 -7.5721381e-08 8.4474961e-06 -6.1826608e-06 -0.006552381 0 13982700 -0.0065523888 -0.0065523888 7.1806197e-07 -7.120805e-08 8.2274779e-06 -6.0020839e-06 -0.0065523888 0 13982800 -0.0065523964 -0.0065523964 7.0622465e-07 -6.7052445e-08 8.0149866e-06 -5.8292602e-06 -0.0065523964 0 13982900 -0.0065524037 -0.0065524037 6.942415e-07 -6.3226183e-08 7.8097274e-06 -5.6637767e-06 -0.0065524037 0 13983000 -0.0065524108 -0.0065524108 6.8215632e-07 -5.970315e-08 7.6114185e-06 -5.5052464e-06 -0.0065524108 0 13983100 -0.0065524177 -0.0065524177 6.7000843e-07 -5.645927e-08 7.41979e-06 -5.3533054e-06 -0.0065524177 0 13983200 -0.0065524244 -0.0065524244 6.5783301e-07 -5.3472389e-08 7.2345836e-06 -5.2076122e-06 -0.0065524244 0 13983300 -0.0065524309 -0.0065524309 6.4566147e-07 -5.0722063e-08 7.0555522e-06 -5.0678457e-06 -0.0065524309 0 13983400 -0.0065524373 -0.0065524373 6.3352182e-07 -4.8189501e-08 6.8824591e-06 -4.9337041e-06 -0.0065524373 0 13983500 -0.0065524434 -0.0065524434 6.214389e-07 -4.5857365e-08 6.7150775e-06 -4.8049035e-06 -0.0065524434 0 13983600 -0.0065524494 -0.0065524494 6.0943473e-07 -4.3709687e-08 6.5531905e-06 -4.6811766e-06 -0.0065524494 0 13983700 -0.0065524553 -0.0065524553 5.9752874e-07 -4.1731775e-08 6.3965898e-06 -4.5622718e-06 -0.0065524553 0 13983800 -0.006552461 -0.006552461 5.8573802e-07 -3.9910062e-08 6.2450763e-06 -4.4479522e-06 -0.006552461 0 13983900 -0.0065524665 -0.0065524665 5.7407748e-07 -3.8232063e-08 6.098459e-06 -4.3379944e-06 -0.0065524665 0 13984000 -0.0065524719 -0.0065524719 5.6256012e-07 -3.6686272e-08 5.9565545e-06 -4.2321879e-06 -0.0065524719 0 13984100 -0.0065524772 -0.0065524772 5.5119716e-07 -3.5262115e-08 5.8191876e-06 -4.130334e-06 -0.0065524772 0 13984200 -0.0065524824 -0.0065524824 5.3999821e-07 -3.3949802e-08 5.6861898e-06 -4.0322453e-06 -0.0065524824 0 13984300 -0.0065524875 -0.0065524875 5.2897146e-07 -3.2740352e-08 5.5573996e-06 -3.9377449e-06 -0.0065524875 0 13984400 -0.0065524924 -0.0065524924 5.1812377e-07 -3.1625473e-08 5.4326623e-06 -3.8466655e-06 -0.0065524924 0 13984500 -0.0065524972 -0.0065524972 5.0746082e-07 -3.0597532e-08 5.3118292e-06 -3.7588492e-06 -0.0065524972 0 13984600 -0.0065525019 -0.0065525019 4.969872e-07 -2.9649493e-08 5.1947579e-06 -3.6741468e-06 -0.0065525019 0 13984700 -0.0065525066 -0.0065525066 4.8670657e-07 -2.8774878e-08 5.0813115e-06 -3.5924169e-06 -0.0065525066 0 13984800 -0.0065525111 -0.0065525111 4.7662168e-07 -2.7967718e-08 4.9713587e-06 -3.513526e-06 -0.0065525111 0 13984900 -0.0065525155 -0.0065525155 4.6673454e-07 -2.7222514e-08 4.8647736e-06 -3.4373475e-06 -0.0065525155 0 13985000 -0.0065525199 -0.0065525199 4.5704642e-07 -2.6534219e-08 4.7614351e-06 -3.3637616e-06 -0.0065525199 0 13985100 -0.0065525241 -0.0065525241 4.47558e-07 -2.5898143e-08 4.6612269e-06 -3.2926548e-06 -0.0065525241 0 13985200 -0.0065525283 -0.0065525283 4.3826937e-07 -2.5310006e-08 4.5640376e-06 -3.2239195e-06 -0.0065525283 0 13985300 -0.0065525324 -0.0065525324 4.2918012e-07 -2.476585e-08 4.4697599e-06 -3.1574537e-06 -0.0065525324 0 13985400 -0.0065525364 -0.0065525364 4.2028943e-07 -2.4262042e-08 4.3782908e-06 -3.0931605e-06 -0.0065525364 0 13985500 -0.0065525404 -0.0065525404 4.1159604e-07 -2.379522e-08 4.2895314e-06 -3.0309481e-06 -0.0065525404 0 13985600 -0.0065525442 -0.0065525442 4.0309837e-07 -2.3362307e-08 4.2033866e-06 -2.9707292e-06 -0.0065525442 0 13985700 -0.006552548 -0.006552548 3.9479452e-07 -2.2960462e-08 4.1197651e-06 -2.912421e-06 -0.006552548 0 13985800 -0.0065525518 -0.0065525518 3.8668235e-07 -2.2587065e-08 4.0385789e-06 -2.8559448e-06 -0.0065525518 0 13985900 -0.0065525554 -0.0065525554 3.7875945e-07 -2.2239714e-08 3.9597437e-06 -2.8012256e-06 -0.0065525554 0 13986000 -0.0065525591 -0.0065525591 3.7102323e-07 -2.19162e-08 3.8831783e-06 -2.7481924e-06 -0.0065525591 0 13986100 -0.0065525626 -0.0065525626 3.6347092e-07 -2.1614494e-08 3.8088045e-06 -2.6967773e-06 -0.0065525626 0 13986200 -0.0065525661 -0.0065525661 3.5609961e-07 -2.1332715e-08 3.7365474e-06 -2.6469159e-06 -0.0065525661 0 13986300 -0.0065525695 -0.0065525695 3.4890624e-07 -2.1069153e-08 3.6663346e-06 -2.5985468e-06 -0.0065525695 0 13986400 -0.0065525729 -0.0065525729 3.418877e-07 -2.0822208e-08 3.5980968e-06 -2.5516115e-06 -0.0065525729 0 13986500 -0.0065525763 -0.0065525763 3.3504073e-07 -2.0590459e-08 3.531767e-06 -2.5060543e-06 -0.0065525763 0 13986600 -0.0065525795 -0.0065525795 3.2836206e-07 -2.0372554e-08 3.4672809e-06 -2.4618222e-06 -0.0065525795 0 13986700 -0.0065525828 -0.0065525828 3.2184834e-07 -2.0167263e-08 3.4045767e-06 -2.4188644e-06 -0.0065525828 0 13986800 -0.0065525859 -0.0065525859 3.1549618e-07 -1.9973469e-08 3.3435946e-06 -2.3771326e-06 -0.0065525859 0 13986900 -0.0065525891 -0.0065525891 3.093022e-07 -1.9790136e-08 3.2842775e-06 -2.3365808e-06 -0.0065525891 0 13987000 -0.0065525922 -0.0065525922 3.0326295e-07 -1.961632e-08 3.22657e-06 -2.2971648e-06 -0.0065525922 0 13987100 -0.0065525952 -0.0065525952 2.9737503e-07 -1.945115e-08 3.1704189e-06 -2.2588427e-06 -0.0065525952 0 13987200 -0.0065525982 -0.0065525982 2.9163502e-07 -1.9293825e-08 3.1157732e-06 -2.2215743e-06 -0.0065525982 0 13987300 -0.0065526012 -0.0065526012 2.8603952e-07 -1.9143625e-08 3.0625834e-06 -2.1853212e-06 -0.0065526012 0 13987400 -0.0065526041 -0.0065526041 2.8058515e-07 -1.8999883e-08 3.010802e-06 -2.1500467e-06 -0.0065526041 0 13987500 -0.006552607 -0.006552607 2.7526855e-07 -1.8861966e-08 2.9603834e-06 -2.1157157e-06 -0.006552607 0 13987600 -0.0065526098 -0.0065526098 2.700864e-07 -1.8729355e-08 2.9112833e-06 -2.0822947e-06 -0.0065526098 0 13987700 -0.0065526126 -0.0065526126 2.6503543e-07 -1.8601498e-08 2.8634593e-06 -2.0497515e-06 -0.0065526126 0 13987800 -0.0065526154 -0.0065526154 2.6011238e-07 -1.8477942e-08 2.8168705e-06 -2.0180554e-06 -0.0065526154 0 13987900 -0.0065526181 -0.0065526181 2.5531406e-07 -1.8358268e-08 2.7714773e-06 -1.9871769e-06 -0.0065526181 0 13988000 -0.0065526208 -0.0065526208 2.5063732e-07 -1.8242086e-08 2.7272418e-06 -1.9570877e-06 -0.0065526208 0 13988100 -0.0065526234 -0.0065526234 2.4607907e-07 -1.8129026e-08 2.6841272e-06 -1.927761e-06 -0.0065526234 0 13988200 -0.0065526261 -0.0065526261 2.4163625e-07 -1.8018783e-08 2.6420983e-06 -1.8991707e-06 -0.0065526261 0 13988300 -0.0065526286 -0.0065526286 2.3730589e-07 -1.7911057e-08 2.6011208e-06 -1.8712921e-06 -0.0065526286 0 13988400 -0.0065526312 -0.0065526312 2.3308505e-07 -1.7805562e-08 2.5611619e-06 -1.8441012e-06 -0.0065526312 0 13988500 -0.0065526337 -0.0065526337 2.2897085e-07 -1.7702087e-08 2.5221899e-06 -1.8175753e-06 -0.0065526337 0 13988600 -0.0065526362 -0.0065526362 2.2496047e-07 -1.7600388e-08 2.4841742e-06 -1.7916924e-06 -0.0065526362 0 13988700 -0.0065526387 -0.0065526387 2.2105116e-07 -1.750028e-08 2.4470852e-06 -1.7664315e-06 -0.0065526387 0 13988800 -0.0065526411 -0.0065526411 2.1724022e-07 -1.740157e-08 2.4108945e-06 -1.7417723e-06 -0.0065526411 0 13988900 -0.0065526435 -0.0065526435 2.1352502e-07 -1.73041e-08 2.3755746e-06 -1.7176954e-06 -0.0065526435 0 13989000 -0.0065526459 -0.0065526459 2.0990297e-07 -1.7207724e-08 2.3410989e-06 -1.6941822e-06 -0.0065526459 0 13989100 -0.0065526483 -0.0065526483 2.0637157e-07 -1.7112308e-08 2.3074418e-06 -1.6712148e-06 -0.0065526483 0 13989200 -0.0065526506 -0.0065526506 2.0292834e-07 -1.7017742e-08 2.2745786e-06 -1.6487758e-06 -0.0065526506 0 13989300 -0.0065526529 -0.0065526529 1.995709e-07 -1.6923893e-08 2.2424854e-06 -1.6268489e-06 -0.0065526529 0 13989400 -0.0065526552 -0.0065526552 1.9629689e-07 -1.6830704e-08 2.2111392e-06 -1.6054179e-06 -0.0065526552 0 13989500 -0.0065526574 -0.0065526574 1.9310404e-07 -1.6738063e-08 2.1805178e-06 -1.5844676e-06 -0.0065526574 0 13989583 -0.0065526593 -0.0065526593 1.9051402e-07 -1.6661537e-08 2.1556369e-06 -1.5674333e-06 -0.0065526593 0 Loop time of 43.713 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655187342758 -0.006552659228 -0.00655265925014 Force two-norm initial, final = 7.32953e-05 4.70551e-06 Force max component initial, final = 7.09946e-05 1.17041e-06 Final line search alpha, max atom move = 1 1.17041e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.188 | 39.188 | 39.188 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3991 | 1.3991 | 1.3991 | 0.0 | 3.20 Output | 0.0034688 | 0.0034688 | 0.0034688 | 0.0 | 0.01 Modify | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.25 Other | | 3.014 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13989583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13989583 -0.0065465754 -0.0065465754 0.0082624446 -0.0015042752 -0.00081192218 0.027103531 -0.0065465754 0 13989600 -0.0065466092 -0.0065466092 0.00071873599 -0.0019753971 -0.0015869381 0.0057185432 -0.0065466092 0 13989700 -0.0065466417 -0.0065466417 1.0498489e-06 1.2120864e-06 2.0236108e-05 -1.8298648e-05 -0.0065466417 0 13989800 -0.0065466707 -0.0065466707 1.0857444e-06 3.0336148e-06 1.9761915e-05 -1.9538297e-05 -0.0065466707 0 13989900 -0.0065466981 -0.0065466981 1.1240757e-06 2.9583065e-06 1.9114219e-05 -1.8700298e-05 -0.0065466981 0 13990000 -0.0065467241 -0.0065467241 1.1556369e-06 2.8817508e-06 1.8494488e-05 -1.7909328e-05 -0.0065467241 0 13990100 -0.0065467488 -0.0065467488 1.1811021e-06 2.8068537e-06 1.7899604e-05 -1.7163152e-05 -0.0065467488 0 13990200 -0.0065467722 -0.0065467722 1.2010894e-06 2.7336462e-06 1.7328423e-05 -1.6458801e-05 -0.0065467722 0 13990300 -0.0065467944 -0.0065467944 1.2161615e-06 2.6621444e-06 1.6779864e-05 -1.5793524e-05 -0.0065467944 0 13990400 -0.0065468156 -0.0065468156 1.22683e-06 2.5923567e-06 1.6252904e-05 -1.5164771e-05 -0.0065468156 0 13990500 -0.0065468358 -0.0065468358 1.23356e-06 2.5242851e-06 1.5746572e-05 -1.4570177e-05 -0.0065468358 0 13990600 -0.006546855 -0.006546855 1.2367747e-06 2.4579259e-06 1.5259947e-05 -1.4007549e-05 -0.006546855 0 13990700 -0.0065468733 -0.0065468733 1.2368583e-06 2.3932703e-06 1.4792154e-05 -1.3474849e-05 -0.0065468733 0 13990800 -0.0065468909 -0.0065468909 1.2341599e-06 2.3303052e-06 1.4342361e-05 -1.2970187e-05 -0.0065468909 0 13990900 -0.0065469076 -0.0065469076 1.2289967e-06 2.2690136e-06 1.390978e-05 -1.2491804e-05 -0.0065469076 0 13991000 -0.0065469236 -0.0065469236 1.2216563e-06 2.2093755e-06 1.349366e-05 -1.2038066e-05 -0.0065469236 0 13991100 -0.006546939 -0.006546939 1.2123998e-06 2.1513678e-06 1.3093286e-05 -1.1607455e-05 -0.006546939 0 13991200 -0.0065469537 -0.0065469537 1.2014637e-06 2.0949651e-06 1.2707981e-05 -1.1198555e-05 -0.0065469537 0 13991300 -0.0065469678 -0.0065469678 1.1890625e-06 2.0401402e-06 1.2337097e-05 -1.081005e-05 -0.0065469678 0 13991400 -0.0065469814 -0.0065469814 1.1753902e-06 1.9868641e-06 1.1980019e-05 -1.0440713e-05 -0.0065469814 0 13991500 -0.0065469944 -0.0065469944 1.1606226e-06 1.9351063e-06 1.1636163e-05 -1.0089401e-05 -0.0065469944 0 13991600 -0.006547007 -0.006547007 1.1449184e-06 1.8848355e-06 1.1304969e-05 -9.7550493e-06 -0.006547007 0 13991700 -0.006547019 -0.006547019 1.1284209e-06 1.8360193e-06 1.0985906e-05 -9.4366627e-06 -0.006547019 0 13991800 -0.0065470307 -0.0065470307 1.1112596e-06 1.7886248e-06 1.0678468e-05 -9.1333136e-06 -0.0065470307 0 13991900 -0.0065470419 -0.0065470419 1.093551e-06 1.7426185e-06 1.038217e-05 -8.8441355e-06 -0.0065470419 0 13992000 -0.0065470528 -0.0065470528 1.0754e-06 1.6979667e-06 1.0096552e-05 -8.5683189e-06 -0.0065470528 0 13992100 -0.0065470632 -0.0065470632 1.056901e-06 1.6546355e-06 9.8211749e-06 -8.3051074e-06 -0.0065470632 0 13992200 -0.0065470734 -0.0065470734 1.0381387e-06 1.612591e-06 9.5556184e-06 -8.0537933e-06 -0.0065470734 0 13992300 -0.0065470832 -0.0065470832 1.019189e-06 1.5717995e-06 9.2994823e-06 -7.8137149e-06 -0.0065470832 0 13992400 -0.0065470927 -0.0065470927 1.0001197e-06 1.5322272e-06 9.0523841e-06 -7.5842523e-06 -0.0065470927 0 13992500 -0.0065471019 -0.0065471019 9.8099146e-07 1.493841e-06 8.8139589e-06 -7.3648255e-06 -0.0065471019 0 13992600 -0.0065471108 -0.0065471108 9.6185826e-07 1.4566077e-06 8.5838577e-06 -7.1548906e-06 -0.0065471108 0 13992700 -0.0065471195 -0.0065471195 9.4276803e-07 1.4204948e-06 8.3617474e-06 -6.9539381e-06 -0.0065471195 0 13992800 -0.0065471279 -0.0065471279 9.2376327e-07 1.3854703e-06 8.1473094e-06 -6.7614899e-06 -0.0065471279 0 13992900 -0.0065471361 -0.0065471361 9.0488146e-07 1.3515024e-06 7.9402394e-06 -6.5770974e-06 -0.0065471361 0 13993000 -0.006547144 -0.006547144 8.8615563e-07 1.3185603e-06 7.7402463e-06 -6.4003398e-06 -0.006547144 0 13993100 -0.0065471518 -0.0065471518 8.6761467e-07 1.2866134e-06 7.5470519e-06 -6.2308213e-06 -0.0065471518 0 13993200 -0.0065471593 -0.0065471593 8.4928378e-07 1.255632e-06 7.3603898e-06 -6.0681704e-06 -0.0065471593 0 13993300 -0.0065471667 -0.0065471667 8.3118481e-07 1.2255868e-06 7.1800054e-06 -5.9120378e-06 -0.0065471667 0 13993400 -0.0065471738 -0.0065471738 8.1333653e-07 1.1964493e-06 7.0056551e-06 -5.7620947e-06 -0.0065471738 0 13993500 -0.0065471808 -0.0065471808 7.9575503e-07 1.1681916e-06 6.8371054e-06 -5.6180319e-06 -0.0065471808 0 13993600 -0.0065471877 -0.0065471877 7.7845384e-07 1.1407866e-06 6.6741332e-06 -5.4795583e-06 -0.0065471877 0 13993700 -0.0065471943 -0.0065471943 7.614443e-07 1.1142077e-06 6.5165248e-06 -5.3463996e-06 -0.0065471943 0 13993800 -0.0065472009 -0.0065472009 7.4473571e-07 1.0884291e-06 6.3640752e-06 -5.2182972e-06 -0.0065472009 0 13993900 -0.0065472072 -0.0065472072 7.2833557e-07 1.0634257e-06 6.2165886e-06 -5.0950076e-06 -0.0065472072 0 13994000 -0.0065472135 -0.0065472135 7.122497e-07 1.0391729e-06 6.073877e-06 -4.9763008e-06 -0.0065472135 0 13994100 -0.0065472196 -0.0065472196 6.9648252e-07 1.0156471e-06 5.9357604e-06 -4.8619599e-06 -0.0065472196 0 13994200 -0.0065472255 -0.0065472255 6.8103708e-07 9.9282496e-07 5.8020664e-06 -4.7517801e-06 -0.0065472255 0 13994300 -0.0065472314 -0.0065472314 6.6591526e-07 9.7068415e-07 5.6726297e-06 -4.645568e-06 -0.0065472314 0 13994400 -0.0065472371 -0.0065472371 6.5111794e-07 9.4920284e-07 5.5472917e-06 -4.5431407e-06 -0.0065472371 0 13994500 -0.0065472428 -0.0065472428 6.3664501e-07 9.2835985e-07 5.4259005e-06 -4.4443253e-06 -0.0065472428 0 13994600 -0.0065472483 -0.0065472483 6.2249556e-07 9.0813468e-07 5.3083104e-06 -4.3489584e-06 -0.0065472483 0 13994700 -0.0065472537 -0.0065472537 6.0866793e-07 8.8850739e-07 5.1943815e-06 -4.2568851e-06 -0.0065472537 0 13994800 -0.006547259 -0.006547259 5.9515983e-07 8.694587e-07 5.08398e-06 -4.1679592e-06 -0.006547259 0 13994900 -0.0065472642 -0.0065472642 5.819684e-07 8.509699e-07 4.9769769e-06 -4.0820416e-06 -0.0065472642 0 13995000 -0.0065472693 -0.0065472693 5.6909027e-07 8.3302287e-07 4.8732491e-06 -3.9990012e-06 -0.0065472693 0 13995100 -0.0065472744 -0.0065472744 5.5652163e-07 8.1560007e-07 4.7726779e-06 -3.9187131e-06 -0.0065472744 0 13995200 -0.0065472793 -0.0065472793 5.4425833e-07 7.9868451e-07 4.6751497e-06 -3.8410592e-06 -0.0065472793 0 13995300 -0.0065472842 -0.0065472842 5.3229586e-07 7.8225974e-07 4.5805552e-06 -3.7659274e-06 -0.0065472842 0 13995400 -0.006547289 -0.006547289 5.2062946e-07 7.6630984e-07 4.4887897e-06 -3.6932111e-06 -0.006547289 0 13995500 -0.0065472937 -0.0065472937 5.0925414e-07 7.508194e-07 4.3997525e-06 -3.6228094e-06 -0.0065472937 0 13995600 -0.0065472983 -0.0065472983 4.9816471e-07 7.3577354e-07 4.3133468e-06 -3.5546262e-06 -0.0065472983 0 13995700 -0.0065473029 -0.0065473029 4.8735582e-07 7.2115782e-07 4.2294799e-06 -3.4885702e-06 -0.0065473029 0 13995800 -0.0065473074 -0.0065473074 4.7682201e-07 7.0695832e-07 4.1480624e-06 -3.4245547e-06 -0.0065473074 0 13995900 -0.0065473118 -0.0065473118 4.6655772e-07 6.9316156e-07 4.0690087e-06 -3.3624971e-06 -0.0065473118 0 13996000 -0.0065473161 -0.0065473161 4.5655729e-07 6.7975448e-07 3.9922363e-06 -3.3023189e-06 -0.0065473161 0 13996100 -0.0065473204 -0.0065473204 4.4681507e-07 6.6672451e-07 3.9176661e-06 -3.2439454e-06 -0.0065473204 0 13996200 -0.0065473246 -0.0065473246 4.3732533e-07 6.5405945e-07 3.8452218e-06 -3.1873053e-06 -0.0065473246 0 13996300 -0.0065473288 -0.0065473288 4.2808235e-07 6.4174753e-07 3.7748304e-06 -3.1323309e-06 -0.0065473288 0 13996400 -0.0065473329 -0.0065473329 4.1908044e-07 6.2977738e-07 3.7064214e-06 -3.0789574e-06 -0.0065473329 0 13996500 -0.006547337 -0.006547337 4.103139e-07 6.18138e-07 3.6399271e-06 -3.0271234e-06 -0.006547337 0 13996600 -0.006547341 -0.006547341 4.0177706e-07 6.0681874e-07 3.5752824e-06 -2.97677e-06 -0.006547341 0 13996700 -0.0065473449 -0.0065473449 3.9346433e-07 5.9580936e-07 3.5124247e-06 -2.9278411e-06 -0.0065473449 0 13996800 -0.0065473488 -0.0065473488 3.8537014e-07 5.8509994e-07 3.4512938e-06 -2.8802833e-06 -0.0065473488 0 13996900 -0.0065473527 -0.0065473527 3.7748901e-07 5.7468088e-07 3.3918316e-06 -2.8340455e-06 -0.0065473527 0 13997000 -0.0065473565 -0.0065473565 3.6981552e-07 5.6454292e-07 3.3339824e-06 -2.7890788e-06 -0.0065473565 0 13997100 -0.0065473602 -0.0065473602 3.6234432e-07 5.5467711e-07 3.2776925e-06 -2.7453367e-06 -0.0065473602 0 13997200 -0.0065473639 -0.0065473639 3.5507016e-07 5.4507481e-07 3.2229102e-06 -2.7027746e-06 -0.0065473639 0 13997300 -0.0065473675 -0.0065473675 3.4798786e-07 5.3572767e-07 3.1695857e-06 -2.6613498e-06 -0.0065473675 0 13997400 -0.0065473712 -0.0065473712 3.4109235e-07 5.2662762e-07 3.1176712e-06 -2.6210217e-06 -0.0065473712 0 13997500 -0.0065473747 -0.0065473747 3.3437863e-07 5.1776687e-07 3.0671204e-06 -2.5817513e-06 -0.0065473747 0 13997600 -0.0065473782 -0.0065473782 3.2784183e-07 5.0913789e-07 3.0178889e-06 -2.5435013e-06 -0.0065473782 0 13997700 -0.0065473817 -0.0065473817 3.2147716e-07 5.0073341e-07 2.9699339e-06 -2.5062359e-06 -0.0065473817 0 13997800 -0.0065473852 -0.0065473852 3.1527992e-07 4.9254639e-07 2.9232143e-06 -2.4699209e-06 -0.0065473852 0 13997900 -0.0065473886 -0.0065473886 3.0924553e-07 4.8457005e-07 2.8776902e-06 -2.4345237e-06 -0.0065473886 0 13998000 -0.0065473919 -0.0065473919 3.0336951e-07 4.7679784e-07 2.8333234e-06 -2.4000127e-06 -0.0065473919 0 13998100 -0.0065473952 -0.0065473952 2.9764748e-07 4.692234e-07 2.790077e-06 -2.3663579e-06 -0.0065473952 0 13998200 -0.0065473985 -0.0065473985 2.9207517e-07 4.6184064e-07 2.7479154e-06 -2.3335305e-06 -0.0065473985 0 13998300 -0.0065474018 -0.0065474018 2.866484e-07 4.5464362e-07 2.7068044e-06 -2.3015028e-06 -0.0065474018 0 13998400 -0.006547405 -0.006547405 2.813631e-07 4.4762664e-07 2.6667108e-06 -2.2702482e-06 -0.006547405 0 13998500 -0.0065474082 -0.0065474082 2.7621529e-07 4.4078417e-07 2.627603e-06 -2.2397412e-06 -0.0065474082 0 13998600 -0.0065474113 -0.0065474113 2.7120113e-07 4.3411089e-07 2.58945e-06 -2.2099575e-06 -0.0065474113 0 13998700 -0.0065474144 -0.0065474144 2.6631681e-07 4.2760162e-07 2.5522223e-06 -2.1808735e-06 -0.0065474144 0 13998800 -0.0065474175 -0.0065474175 2.615587e-07 4.2125141e-07 2.5158913e-06 -2.1524666e-06 -0.0065474175 0 13998900 -0.0065474205 -0.0065474205 2.5692321e-07 4.1505542e-07 2.4804294e-06 -2.1247152e-06 -0.0065474205 0 13999000 -0.0065474236 -0.0065474236 2.5240685e-07 4.0900901e-07 2.44581e-06 -2.0975985e-06 -0.0065474236 0 13999100 -0.0065474265 -0.0065474265 2.4800625e-07 4.0310768e-07 2.4120075e-06 -2.0710964e-06 -0.0065474265 0 13999200 -0.0065474295 -0.0065474295 2.4371811e-07 3.9734709e-07 2.378997e-06 -2.0451897e-06 -0.0065474295 0 13999300 -0.0065474324 -0.0065474324 2.3953923e-07 3.9172302e-07 2.3467546e-06 -2.01986e-06 -0.0065474324 0 13999400 -0.0065474353 -0.0065474353 2.3546651e-07 3.8623145e-07 2.3152574e-06 -1.9950893e-06 -0.0065474353 0 13999500 -0.0065474382 -0.0065474382 2.3149691e-07 3.8086841e-07 2.2844829e-06 -1.9708606e-06 -0.0065474382 0 13999583 -0.0065474405 -0.0065474405 2.2827835e-07 3.7651199e-07 2.2594736e-06 -1.9511505e-06 -0.0065474405 0 Loop time of 43.6276 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654657544309 -0.00654744051956 -0.00654744054787 Force two-norm initial, final = 7.4023e-05 5.32043e-06 Force max component initial, final = 7.16373e-05 1.27909e-06 Final line search alpha, max atom move = 1 1.27909e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1053 | 1.1053 | 1.1053 | 0.0 | 2.53 Output | 0.023843 | 0.023843 | 0.023843 | 0.0 | 0.05 Modify | 0.010818 | 0.010818 | 0.010818 | 0.0 | 0.02 Other | | 2.743 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13999583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13999583 -0.0065417695 -0.0065417695 0.0078261763 -0.0020087747 -0.00043412556 0.025921429 -0.0065417695 0 13999600 -0.0065418007 -0.0065418007 0.00068419822 -0.0020456549 -0.0013653063 0.0054635558 -0.0065418007 0 13999700 -0.006541831 -0.006541831 1.6602108e-06 4.20928e-06 1.9452539e-05 -1.8681186e-05 -0.006541831 0 13999800 -0.0065418581 -0.0065418581 1.6662082e-06 6.1565821e-06 1.8638119e-05 -1.9796077e-05 -0.0065418581 0 13999900 -0.0065418839 -0.0065418839 1.6765234e-06 5.9745573e-06 1.8030519e-05 -1.8975506e-05 -0.0065418839 0 14000000 -0.0065419084 -0.0065419084 1.681716e-06 5.7953086e-06 1.7450046e-05 -1.8200206e-05 -0.0065419084 0 14000100 -0.0065419317 -0.0065419317 1.6823498e-06 5.6222429e-06 1.6892831e-05 -1.7468025e-05 -0.0065419317 0 14000200 -0.0065419538 -0.0065419538 1.6789414e-06 5.4551574e-06 1.6357803e-05 -1.6776136e-05 -0.0065419538 0 14000300 -0.006541975 -0.006541975 1.6719588e-06 5.2938463e-06 1.5843953e-05 -1.6121923e-05 -0.006541975 0 14000400 -0.0065419951 -0.0065419951 1.6618262e-06 5.1381096e-06 1.5350325e-05 -1.5502956e-05 -0.0065419951 0 14000500 -0.0065420143 -0.0065420143 1.6489274e-06 4.9877533e-06 1.487601e-05 -1.4916981e-05 -0.0065420143 0 14000600 -0.0065420327 -0.0065420327 1.6336097e-06 4.8425892e-06 1.4420148e-05 -1.4361908e-05 -0.0065420327 0 14000700 -0.0065420503 -0.0065420503 1.6161873e-06 4.7024347e-06 1.3981919e-05 -1.3835792e-05 -0.0065420503 0 14000800 -0.0065420672 -0.0065420672 1.596944e-06 4.567113e-06 1.3560548e-05 -1.3336829e-05 -0.0065420672 0 14000900 -0.0065420833 -0.0065420833 1.5761361e-06 4.4364528e-06 1.3155295e-05 -1.2863339e-05 -0.0065420833 0 14001000 -0.0065420988 -0.0065420988 1.5539948e-06 4.3102883e-06 1.2765457e-05 -1.2413761e-05 -0.0065420988 0 14001100 -0.0065421137 -0.0065421137 1.5307284e-06 4.1884591e-06 1.2390366e-05 -1.198664e-05 -0.0065421137 0 14001200 -0.006542128 -0.006542128 1.5065247e-06 4.0708103e-06 1.2029388e-05 -1.1580624e-05 -0.006542128 0 14001300 -0.0065421418 -0.0065421418 1.4815524e-06 3.9571918e-06 1.1681916e-05 -1.1194451e-05 -0.0065421418 0 14001400 -0.0065421551 -0.0065421551 1.455963e-06 3.8474589e-06 1.1347376e-05 -1.0826945e-05 -0.0065421551 0 14001500 -0.0065421678 -0.0065421678 1.4298925e-06 3.7414716e-06 1.1025217e-05 -1.0477011e-05 -0.0065421678 0 14001600 -0.0065421802 -0.0065421802 1.4034627e-06 3.6390948e-06 1.0714918e-05 -1.0143625e-05 -0.0065421802 0 14001700 -0.0065421921 -0.0065421921 1.3767823e-06 3.5401981e-06 1.041598e-05 -9.8258312e-06 -0.0065421921 0 14001800 -0.0065422036 -0.0065422036 1.3499486e-06 3.4446557e-06 1.0127929e-05 -9.5227388e-06 -0.0065422036 0 14001900 -0.0065422148 -0.0065422148 1.323048e-06 3.3523462e-06 9.8503116e-06 -9.2335137e-06 -0.0065422148 0 14002000 -0.0065422256 -0.0065422256 1.2961574e-06 3.2631523e-06 9.5826964e-06 -8.9573766e-06 -0.0065422256 0 14002100 -0.0065422361 -0.0065422361 1.2693448e-06 3.1769612e-06 9.3246713e-06 -8.6935982e-06 -0.0065422361 0 14002200 -0.0065422462 -0.0065422462 1.2426703e-06 3.093664e-06 9.0758431e-06 -8.4414962e-06 -0.0065422462 0 14002300 -0.0065422561 -0.0065422561 1.2161868e-06 3.0131556e-06 8.8358364e-06 -8.2004317e-06 -0.0065422561 0 14002400 -0.0065422656 -0.0065422656 1.1899407e-06 2.935335e-06 8.6042932e-06 -7.9698059e-06 -0.0065422656 0 14002500 -0.0065422749 -0.0065422749 1.1639725e-06 2.8601045e-06 8.380871e-06 -7.7490579e-06 -0.0065422749 0 14002600 -0.006542284 -0.006542284 1.1383173e-06 2.7873703e-06 8.1652432e-06 -7.5376614e-06 -0.006542284 0 14002700 -0.0065422928 -0.0065422928 1.1130054e-06 2.7170418e-06 7.9570973e-06 -7.3351228e-06 -0.0065422928 0 14002800 -0.0065423014 -0.0065423014 1.0880627e-06 2.6490318e-06 7.7561349e-06 -7.1409786e-06 -0.0065423014 0 14002900 -0.0065423098 -0.0065423098 1.0635112e-06 2.5832565e-06 7.5620708e-06 -6.9547936e-06 -0.0065423098 0 14003000 -0.0065423179 -0.0065423179 1.0393694e-06 2.5196348e-06 7.3746321e-06 -6.7761588e-06 -0.0065423179 0 14003100 -0.0065423259 -0.0065423259 1.0156524e-06 2.458089e-06 7.193558e-06 -6.6046898e-06 -0.0065423259 0 14003200 -0.0065423337 -0.0065423337 9.923727e-07 2.398544e-06 7.0185991e-06 -6.440025e-06 -0.0065423337 0 14003300 -0.0065423413 -0.0065423413 9.6954006e-07 2.3409277e-06 6.8495167e-06 -6.2818242e-06 -0.0065423413 0 14003400 -0.0065423487 -0.0065423487 9.4716198e-07 2.2851705e-06 6.6860823e-06 -6.1297668e-06 -0.0065423487 0 14003500 -0.006542356 -0.006542356 9.2524387e-07 2.2312055e-06 6.5280775e-06 -5.9835513e-06 -0.006542356 0 14003600 -0.0065423631 -0.0065423631 9.0378929e-07 2.1789683e-06 6.3752929e-06 -5.8428933e-06 -0.0065423631 0 14003700 -0.0065423701 -0.0065423701 8.8280017e-07 2.1283969e-06 6.2275283e-06 -5.7075247e-06 -0.0065423701 0 14003800 -0.0065423769 -0.0065423769 8.6227696e-07 2.0794316e-06 6.0845919e-06 -5.5771926e-06 -0.0065423769 0 14003900 -0.0065423836 -0.0065423836 8.4221883e-07 2.0320149e-06 5.9462999e-06 -5.4516584e-06 -0.0065423836 0 14004000 -0.0065423902 -0.0065423902 8.2262377e-07 1.9860916e-06 5.8124764e-06 -5.3306967e-06 -0.0065423902 0 14004100 -0.0065423966 -0.0065423966 8.0348879e-07 1.9416084e-06 5.6829527e-06 -5.2140948e-06 -0.0065423966 0 14004200 -0.0065424029 -0.0065424029 7.8480997e-07 1.8985141e-06 5.5575673e-06 -5.1016514e-06 -0.0065424029 0 14004300 -0.0065424091 -0.0065424091 7.6658265e-07 1.8567593e-06 5.4361652e-06 -4.9931765e-06 -0.0065424091 0 14004400 -0.0065424152 -0.0065424152 7.4880147e-07 1.8162966e-06 5.3185981e-06 -4.8884902e-06 -0.0065424152 0 14004500 -0.0065424212 -0.0065424212 7.3146052e-07 1.7770803e-06 5.2047236e-06 -4.7874223e-06 -0.0065424212 0 14004600 -0.0065424271 -0.0065424271 7.1455332e-07 1.7390665e-06 5.0944052e-06 -4.6898117e-06 -0.0065424271 0 14004700 -0.0065424329 -0.0065424329 6.9807305e-07 1.7022127e-06 4.987512e-06 -4.5955056e-06 -0.0065424329 0 14004800 -0.0065424386 -0.0065424386 6.8201245e-07 1.6664784e-06 4.8839185e-06 -4.5043595e-06 -0.0065424386 0 14004900 -0.0065424442 -0.0065424442 6.6636401e-07 1.6318242e-06 4.7835041e-06 -4.4162363e-06 -0.0065424442 0 14005000 -0.0065424497 -0.0065424497 6.5111997e-07 1.5982125e-06 4.6861534e-06 -4.331006e-06 -0.0065424497 0 14005100 -0.0065424551 -0.0065424551 6.3627236e-07 1.5656068e-06 4.5917554e-06 -4.2485451e-06 -0.0065424551 0 14005200 -0.0065424605 -0.0065424605 6.2181307e-07 1.5339723e-06 4.5002037e-06 -4.1687367e-06 -0.0065424605 0 14005300 -0.0065424657 -0.0065424657 6.0773387e-07 1.5032752e-06 4.4113959e-06 -4.0914695e-06 -0.0065424657 0 14005400 -0.0065424709 -0.0065424709 5.9402646e-07 1.4734831e-06 4.3252341e-06 -4.0166378e-06 -0.0065424709 0 14005500 -0.0065424761 -0.0065424761 5.806825e-07 1.4445648e-06 4.2416239e-06 -3.9441412e-06 -0.0065424761 0 14005600 -0.0065424811 -0.0065424811 5.6769362e-07 1.4164903e-06 4.1604749e-06 -3.8738844e-06 -0.0065424811 0 14005700 -0.0065424861 -0.0065424861 5.5505146e-07 1.3892307e-06 4.0817001e-06 -3.8057765e-06 -0.0065424861 0 14005800 -0.006542491 -0.006542491 5.427477e-07 1.3627581e-06 4.0052161e-06 -3.7397311e-06 -0.006542491 0 14005900 -0.0065424958 -0.0065424958 5.3077407e-07 1.3370456e-06 3.9309426e-06 -3.675666e-06 -0.0065424958 0 14006000 -0.0065425006 -0.0065425006 5.1912237e-07 1.3120674e-06 3.8588025e-06 -3.6135028e-06 -0.0065425006 0 14006100 -0.0065425053 -0.0065425053 5.0778446e-07 1.2877988e-06 3.7887217e-06 -3.5531671e-06 -0.0065425053 0 14006200 -0.00654251 -0.00654251 4.9675231e-07 1.2642156e-06 3.720629e-06 -3.4945877e-06 -0.00654251 0 14006300 -0.0065425146 -0.0065425146 4.8601799e-07 1.2412948e-06 3.6544559e-06 -3.4376968e-06 -0.0065425146 0 14006400 -0.0065425191 -0.0065425191 4.755737e-07 1.2190142e-06 3.5901366e-06 -3.3824297e-06 -0.0065425191 0 14006500 -0.0065425236 -0.0065425236 4.6541175e-07 1.1973524e-06 3.5276077e-06 -3.3287249e-06 -0.0065425236 0 14006600 -0.006542528 -0.006542528 4.5552458e-07 1.1762888e-06 3.4668084e-06 -3.2765235e-06 -0.006542528 0 14006700 -0.0065425324 -0.0065425324 4.4590477e-07 1.1558035e-06 3.4076801e-06 -3.2257692e-06 -0.0065425324 0 14006800 -0.0065425367 -0.0065425367 4.3654506e-07 1.1358772e-06 3.3501664e-06 -3.1764085e-06 -0.0065425367 0 14006900 -0.006542541 -0.006542541 4.2743831e-07 1.1164917e-06 3.2942132e-06 -3.1283899e-06 -0.006542541 0 14007000 -0.0065425452 -0.0065425452 4.1857752e-07 1.0976291e-06 3.2397682e-06 -3.0816647e-06 -0.0065425452 0 14007100 -0.0065425494 -0.0065425494 4.0995588e-07 1.0792722e-06 3.1867813e-06 -3.0361859e-06 -0.0065425494 0 14007200 -0.0065425536 -0.0065425536 4.015667e-07 1.0614046e-06 3.1352041e-06 -2.9919086e-06 -0.0065425536 0 14007300 -0.0065425577 -0.0065425577 3.9340345e-07 1.0440104e-06 3.0849901e-06 -2.9487902e-06 -0.0065425577 0 14007400 -0.0065425617 -0.0065425617 3.8545976e-07 1.0270741e-06 3.0360946e-06 -2.9067894e-06 -0.0065425617 0 14007500 -0.0065425657 -0.0065425657 3.7772941e-07 1.0105811e-06 2.9884743e-06 -2.8658672e-06 -0.0065425657 0 14007600 -0.0065425697 -0.0065425697 3.7020634e-07 9.9451701e-07 2.9420879e-06 -2.8259859e-06 -0.0065425697 0 14007700 -0.0065425736 -0.0065425736 3.6288461e-07 9.7886811e-07 2.8968951e-06 -2.7871094e-06 -0.0065425736 0 14007800 -0.0065425775 -0.0065425775 3.5575849e-07 9.6362115e-07 2.8528576e-06 -2.7492033e-06 -0.0065425775 0 14007900 -0.0065425813 -0.0065425813 3.4882234e-07 9.4876336e-07 2.8099382e-06 -2.7122346e-06 -0.0065425813 0 14008000 -0.0065425851 -0.0065425851 3.420707e-07 9.3428238e-07 2.7681012e-06 -2.6761714e-06 -0.0065425851 0 14008100 -0.0065425889 -0.0065425889 3.3549825e-07 9.2016634e-07 2.7273119e-06 -2.6409835e-06 -0.0065425889 0 14008200 -0.0065425926 -0.0065425926 3.2909982e-07 9.0640375e-07 2.6875373e-06 -2.6066416e-06 -0.0065425926 0 14008300 -0.0065425963 -0.0065425963 3.2287036e-07 8.9298355e-07 2.6487453e-06 -2.5731178e-06 -0.0065425963 0 14008400 -0.0065425999 -0.0065425999 3.1680498e-07 8.7989507e-07 2.610905e-06 -2.5403851e-06 -0.0065425999 0 14008500 -0.0065426035 -0.0065426035 3.1089892e-07 8.6712799e-07 2.5739867e-06 -2.5084179e-06 -0.0065426035 0 14008600 -0.0065426071 -0.0065426071 3.0514755e-07 8.5467237e-07 2.5379616e-06 -2.4771913e-06 -0.0065426071 0 14008700 -0.0065426107 -0.0065426107 2.9954638e-07 8.4251862e-07 2.5028021e-06 -2.4466815e-06 -0.0065426107 0 14008800 -0.0065426142 -0.0065426142 2.9409104e-07 8.3065748e-07 2.4684814e-06 -2.4168658e-06 -0.0065426142 0 14008900 -0.0065426177 -0.0065426177 2.8877729e-07 8.1908001e-07 2.4349739e-06 -2.387722e-06 -0.0065426177 0 14009000 -0.0065426211 -0.0065426211 2.83601e-07 8.0777757e-07 2.4022546e-06 -2.3592292e-06 -0.0065426211 0 14009100 -0.0065426246 -0.0065426246 2.785582e-07 7.9674185e-07 2.3702996e-06 -2.3313669e-06 -0.0065426246 0 14009200 -0.006542628 -0.006542628 2.7364497e-07 7.8596478e-07 2.3390858e-06 -2.3041156e-06 -0.006542628 0 14009300 -0.0065426313 -0.0065426313 2.6885757e-07 7.7543859e-07 2.3085908e-06 -2.2774566e-06 -0.0065426313 0 14009400 -0.0065426346 -0.0065426346 2.6419234e-07 7.6515581e-07 2.278793e-06 -2.2513718e-06 -0.0065426346 0 14009500 -0.006542638 -0.006542638 2.5964571e-07 7.5510916e-07 2.2496717e-06 -2.2258437e-06 -0.006542638 0 14009583 -0.0065426407 -0.0065426407 2.5595963e-07 7.4694476e-07 2.2260003e-06 -2.2050662e-06 -0.0065426407 0 Loop time of 43.8725 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654176951729 -0.00654264063903 -0.00654264067169 Force two-norm initial, final = 7.09538e-05 5.71405e-06 Force max component initial, final = 6.85502e-05 1.32246e-06 Final line search alpha, max atom move = 1 1.32246e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.471 | 39.471 | 39.471 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91815 | 0.91815 | 0.91815 | 0.0 | 2.09 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.051588 | 0.051588 | 0.051588 | 0.0 | 0.12 Other | | 3.408 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14009583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14009583 -0.0065434444 -0.0065434444 -0.0011261054 -0.00021163936 0.00061331565 -0.0037799924 -0.0065434444 0 14009600 -0.0065434455 -0.0065434455 -9.9299779e-05 0.00010974185 0.00039947766 -0.00080711884 -0.0065434455 0 14009700 -0.0065434483 -0.0065434483 -3.1436594e-07 -2.9867033e-07 4.2530521e-07 -1.0697327e-06 -0.0065434483 0 14009800 -0.0065434511 -0.0065434511 -2.9933993e-07 -7.1606616e-08 -3.2157357e-08 -7.9425581e-07 -0.0065434511 0 14009900 -0.0065434539 -0.0065434539 -2.8551699e-07 -5.5651358e-08 5.3889438e-09 -8.0628856e-07 -0.0065434539 0 14010000 -0.0065434566 -0.0065434566 -2.7226044e-07 -4.121631e-08 4.2308905e-08 -8.1787391e-07 -0.0065434566 0 14010100 -0.0065434593 -0.0065434593 -2.595454e-07 -2.7389155e-08 7.7679107e-08 -8.2892615e-07 -0.0065434593 0 14010200 -0.0065434619 -0.0065434619 -2.4734797e-07 -1.4143367e-08 1.1155666e-07 -8.3945719e-07 -0.0065434619 0 14010300 -0.0065434646 -0.0065434646 -2.3564542e-07 -1.4559331e-09 1.4399887e-07 -8.4947919e-07 -0.0065434646 0 14010400 -0.0065434672 -0.0065434672 -2.2441616e-07 1.0695204e-08 1.7506088e-07 -8.5900456e-07 -0.0065434672 0 14010500 -0.0065434697 -0.0065434697 -2.1363965e-07 2.2331215e-08 2.047957e-07 -8.6804586e-07 -0.0065434697 0 14010600 -0.0065434723 -0.0065434723 -2.0329632e-07 3.3472409e-08 2.3325432e-07 -8.7661569e-07 -0.0065434723 0 14010700 -0.0065434748 -0.0065434748 -1.9336758e-07 4.4138271e-08 2.6048579e-07 -8.8472679e-07 -0.0065434748 0 14010800 -0.0065434773 -0.0065434773 -1.8383569e-07 5.4347513e-08 2.8653726e-07 -8.9239185e-07 -0.0065434773 0 14010900 -0.0065434798 -0.0065434798 -1.7468377e-07 6.4118091e-08 3.1145414e-07 -8.9962353e-07 -0.0065434798 0 14011000 -0.0065434823 -0.0065434823 -1.6589574e-07 7.3467225e-08 3.3528001e-07 -9.0643445e-07 -0.0065434823 0 14011100 -0.0065434847 -0.0065434847 -1.5745627e-07 8.2411445e-08 3.5805687e-07 -9.1283712e-07 -0.0065434847 0 14011200 -0.0065434872 -0.0065434872 -1.4935074e-07 9.0966653e-08 3.7982508e-07 -9.1884395e-07 -0.0065434872 0 14011300 -0.0065434896 -0.0065434896 -1.415652e-07 9.9148087e-08 4.0062347e-07 -9.2446716e-07 -0.0065434896 0 14011400 -0.006543492 -0.006543492 -1.3408637e-07 1.0697038e-07 4.2048939e-07 -9.2971887e-07 -0.006543492 0 14011500 -0.0065434943 -0.0065434943 -1.2690155e-07 1.1444759e-07 4.3945873e-07 -9.3461097e-07 -0.0065434943 0 14011600 -0.0065434967 -0.0065434967 -1.1999864e-07 1.2159321e-07 4.5756608e-07 -9.3915519e-07 -0.0065434967 0 14011700 -0.006543499 -0.006543499 -1.1336604e-07 1.2842022e-07 4.7484469e-07 -9.4336303e-07 -0.006543499 0 14011800 -0.0065435013 -0.0065435013 -1.0699274e-07 1.3494107e-07 4.913265e-07 -9.4724579e-07 -0.0065435013 0 14011900 -0.0065435036 -0.0065435036 -1.0086816e-07 1.4116772e-07 5.0704229e-07 -9.5081449e-07 -0.0065435036 0 14012000 -0.0065435059 -0.0065435059 -9.4982235e-08 1.4711167e-07 5.2202163e-07 -9.5408001e-07 -0.0065435059 0 14012100 -0.0065435082 -0.0065435082 -8.9325315e-08 1.5278394e-07 5.3629302e-07 -9.570529e-07 -0.0065435082 0 14012200 -0.0065435104 -0.0065435104 -8.3888184e-08 1.5819516e-07 5.498838e-07 -9.5974352e-07 -0.0065435104 0 14012300 -0.0065435126 -0.0065435126 -7.866205e-08 1.6335551e-07 5.6282031e-07 -9.6216197e-07 -0.0065435126 0 14012400 -0.0065435148 -0.0065435148 -7.363845e-08 1.6827479e-07 5.7512793e-07 -9.6431807e-07 -0.0065435148 0 14012500 -0.006543517 -0.006543517 -6.8809343e-08 1.729624e-07 5.8683101e-07 -9.6622143e-07 -0.006543517 0 14012600 -0.0065435192 -0.0065435192 -6.4167007e-08 1.7742739e-07 5.9795299e-07 -9.6788141e-07 -0.0065435192 0 14012700 -0.0065435214 -0.0065435214 -5.9704054e-08 1.8167845e-07 6.0851645e-07 -9.6930707e-07 -0.0065435214 0 14012800 -0.0065435236 -0.0065435236 -5.5413416e-08 1.8572393e-07 6.1854309e-07 -9.7050727e-07 -0.0065435236 0 14012900 -0.0065435257 -0.0065435257 -5.1288305e-08 1.8957188e-07 6.2805379e-07 -9.7149059e-07 -0.0065435257 0 14013000 -0.0065435278 -0.0065435278 -4.7322252e-08 1.9323e-07 6.3706865e-07 -9.722654e-07 -0.0065435278 0 14013100 -0.0065435299 -0.0065435299 -4.3509041e-08 1.9670569e-07 6.4560698e-07 -9.7283979e-07 -0.0065435299 0 14013200 -0.006543532 -0.006543532 -3.9842708e-08 2.0000612e-07 6.5368739e-07 -9.7322164e-07 -0.006543532 0 14013300 -0.0065435341 -0.0065435341 -3.6317562e-08 2.0313812e-07 6.6132777e-07 -9.7341857e-07 -0.0065435341 0 14013400 -0.0065435362 -0.0065435362 -3.2928109e-08 2.061083e-07 6.6854534e-07 -9.7343797e-07 -0.0065435362 0 14013500 -0.0065435383 -0.0065435383 -2.9669128e-08 2.0892299e-07 6.7535666e-07 -9.7328703e-07 -0.0065435383 0 14013600 -0.0065435403 -0.0065435403 -2.6535585e-08 2.1158827e-07 6.8177765e-07 -9.7297267e-07 -0.0065435403 0 14013700 -0.0065435424 -0.0065435424 -2.3522654e-08 2.1411001e-07 6.8782365e-07 -9.7250162e-07 -0.0065435424 0 14013800 -0.0065435444 -0.0065435444 -2.0625712e-08 2.1649384e-07 6.9350942e-07 -9.718804e-07 -0.0065435444 0 14013900 -0.0065435464 -0.0065435464 -1.7840322e-08 2.1874519e-07 6.9884913e-07 -9.7111529e-07 -0.0065435464 0 14014000 -0.0065435484 -0.0065435484 -1.5162227e-08 2.2086925e-07 7.0385646e-07 -9.7021239e-07 -0.0065435484 0 14014100 -0.0065435504 -0.0065435504 -1.2587335e-08 2.2287104e-07 7.0854454e-07 -9.6917759e-07 -0.0065435504 0 14014200 -0.0065435523 -0.0065435523 -1.011173e-08 2.2475538e-07 7.1292601e-07 -9.6801658e-07 -0.0065435523 0 14014300 -0.0065435543 -0.0065435543 -7.7316438e-09 2.265269e-07 7.1701304e-07 -9.6673488e-07 -0.0065435543 0 14014400 -0.0065435563 -0.0065435563 -5.4434633e-09 2.2819005e-07 7.2081733e-07 -9.6533777e-07 -0.0065435563 0 14014500 -0.0065435582 -0.0065435582 -3.2437208e-09 2.2974911e-07 7.2435013e-07 -9.6383041e-07 -0.0065435582 0 14014600 -0.0065435601 -0.0065435601 -1.1290749e-09 2.3120822e-07 7.2762229e-07 -9.6221774e-07 -0.0065435601 0 14014700 -0.006543562 -0.006543562 9.0366395e-10 2.3257134e-07 7.3064423e-07 -9.6050457e-07 -0.006543562 0 14014800 -0.006543564 -0.006543564 2.857587e-09 2.3384226e-07 7.3342598e-07 -9.5869549e-07 -0.006543564 0 14014900 -0.0065435658 -0.0065435658 4.7356431e-09 2.3502469e-07 7.359772e-07 -9.5679496e-07 -0.0065435658 0 14015000 -0.0065435677 -0.0065435677 6.5406627e-09 2.3612212e-07 7.3830716e-07 -9.5480729e-07 -0.0065435677 0 14015100 -0.0065435696 -0.0065435696 8.2753898e-09 2.3713797e-07 7.4042482e-07 -9.5273662e-07 -0.0065435696 0 14015200 -0.0065435715 -0.0065435715 9.9424432e-09 2.3807549e-07 7.4233878e-07 -9.5058694e-07 -0.0065435715 0 14015300 -0.0065435733 -0.0065435733 1.1544329e-08 2.3893781e-07 7.4405727e-07 -9.483621e-07 -0.0065435733 0 14015400 -0.0065435752 -0.0065435752 1.3083485e-08 2.3972798e-07 7.455883e-07 -9.4606583e-07 -0.0065435752 0 14015500 -0.006543577 -0.006543577 1.4562231e-08 2.4044888e-07 7.4693949e-07 -9.4370168e-07 -0.006543577 0 14015600 -0.0065435788 -0.0065435788 1.5982819e-08 2.4110332e-07 7.4811826e-07 -9.4127312e-07 -0.0065435788 0 14015700 -0.0065435806 -0.0065435806 1.734739e-08 2.4169398e-07 7.4913164e-07 -9.3878345e-07 -0.0065435806 0 14015800 -0.0065435824 -0.0065435824 1.865802e-08 2.4222345e-07 7.499865e-07 -9.3623589e-07 -0.0065435824 0 14015900 -0.0065435842 -0.0065435842 1.9916714e-08 2.4269423e-07 7.5068938e-07 -9.3363347e-07 -0.0065435842 0 14016000 -0.006543586 -0.006543586 2.1125373e-08 2.4310871e-07 7.5124661e-07 -9.309792e-07 -0.006543586 0 14016100 -0.0065435878 -0.0065435878 2.2285842e-08 2.4346918e-07 7.5166425e-07 -9.2827591e-07 -0.0065435878 0 14016200 -0.0065435896 -0.0065435896 2.3399906e-08 2.4377788e-07 7.5194818e-07 -9.2552634e-07 -0.0065435896 0 14016300 -0.0065435913 -0.0065435913 2.4469256e-08 2.4403692e-07 7.5210399e-07 -9.2273315e-07 -0.0065435913 0 14016400 -0.0065435931 -0.0065435931 2.5495549e-08 2.4424836e-07 7.5213712e-07 -9.1989884e-07 -0.0065435931 0 14016500 -0.0065435948 -0.0065435948 2.6480355e-08 2.4441418e-07 7.5205276e-07 -9.1702588e-07 -0.0065435948 0 14016600 -0.0065435965 -0.0065435965 2.7425197e-08 2.4453628e-07 7.5185593e-07 -9.1411662e-07 -0.0065435965 0 14016700 -0.0065435982 -0.0065435982 2.8331535e-08 2.4461647e-07 7.5155143e-07 -9.111733e-07 -0.0065435982 0 14016800 -0.0065435999 -0.0065435999 2.9200798e-08 2.4465654e-07 7.5114394e-07 -9.0819809e-07 -0.0065435999 0 14016900 -0.0065436016 -0.0065436016 3.0034312e-08 2.4465814e-07 7.5063788e-07 -9.0519308e-07 -0.0065436016 0 14017000 -0.0065436033 -0.0065436033 3.08334e-08 2.4462291e-07 7.5003756e-07 -9.0216027e-07 -0.0065436033 0 14017100 -0.006543605 -0.006543605 3.1599327e-08 2.4455244e-07 7.4934712e-07 -8.9910158e-07 -0.006543605 0 14017200 -0.0065436067 -0.0065436067 3.2333284e-08 2.4444821e-07 7.4857052e-07 -8.9601888e-07 -0.0065436067 0 14017300 -0.0065436083 -0.0065436083 3.3036449e-08 2.4431168e-07 7.4771158e-07 -8.9291392e-07 -0.0065436083 0 14017400 -0.00654361 -0.00654361 3.3709942e-08 2.4414425e-07 7.4677398e-07 -8.897884e-07 -0.00654361 0 14017500 -0.0065436116 -0.0065436116 3.4354844e-08 2.4394725e-07 7.4576126e-07 -8.8664397e-07 -0.0065436116 0 14017600 -0.0065436133 -0.0065436133 3.4972191e-08 2.4372196e-07 7.4467681e-07 -8.8348219e-07 -0.0065436133 0 14017700 -0.0065436149 -0.0065436149 3.5562991e-08 2.4346965e-07 7.4352391e-07 -8.8030459e-07 -0.0065436149 0 14017800 -0.0065436165 -0.0065436165 3.6128206e-08 2.4319149e-07 7.4230571e-07 -8.7711258e-07 -0.0065436165 0 14017900 -0.0065436182 -0.0065436182 3.6668771e-08 2.4288865e-07 7.4102524e-07 -8.7390757e-07 -0.0065436182 0 14018000 -0.0065436198 -0.0065436198 3.7185577e-08 2.4256221e-07 7.396854e-07 -8.7069088e-07 -0.0065436198 0 14018100 -0.0065436214 -0.0065436214 3.7679495e-08 2.4221325e-07 7.38289e-07 -8.6746377e-07 -0.0065436214 0 14018200 -0.0065436229 -0.0065436229 3.8151356e-08 2.418428e-07 7.3683874e-07 -8.6422747e-07 -0.0065436229 0 14018300 -0.0065436245 -0.0065436245 3.8601941e-08 2.4145181e-07 7.3533718e-07 -8.6098317e-07 -0.0065436245 0 14018400 -0.0065436261 -0.0065436261 3.9032042e-08 2.4104127e-07 7.3378684e-07 -8.5773197e-07 -0.0065436261 0 14018500 -0.0065436277 -0.0065436277 3.9442413e-08 2.4061206e-07 7.3219011e-07 -8.5447494e-07 -0.0065436277 0 14018600 -0.0065436292 -0.0065436292 3.9833747e-08 2.4016507e-07 7.3054929e-07 -8.5121312e-07 -0.0065436292 0 14018700 -0.0065436308 -0.0065436308 4.0206748e-08 2.3970113e-07 7.288666e-07 -8.4794749e-07 -0.0065436308 0 14018800 -0.0065436323 -0.0065436323 4.0562075e-08 2.3922106e-07 7.2714416e-07 -8.44679e-07 -0.0065436323 0 14018900 -0.0065436339 -0.0065436339 4.0900379e-08 2.3872565e-07 7.2538401e-07 -8.4140852e-07 -0.0065436339 0 14019000 -0.0065436354 -0.0065436354 4.1222271e-08 2.3821562e-07 7.2358814e-07 -8.3813695e-07 -0.0065436354 0 14019100 -0.0065436369 -0.0065436369 4.1528343e-08 2.3769171e-07 7.2175843e-07 -8.3486511e-07 -0.0065436369 0 14019200 -0.0065436384 -0.0065436384 4.1819183e-08 2.3715461e-07 7.1989671e-07 -8.3159377e-07 -0.0065436384 0 14019300 -0.0065436399 -0.0065436399 4.2095339e-08 2.36605e-07 7.1800472e-07 -8.283237e-07 -0.0065436399 0 14019400 -0.0065436414 -0.0065436414 4.235734e-08 2.3604349e-07 7.1608412e-07 -8.250556e-07 -0.0065436414 0 14019500 -0.0065436429 -0.0065436429 4.2605707e-08 2.3547073e-07 7.1413656e-07 -8.2179016e-07 -0.0065436429 0 14019583 -0.0065436441 -0.0065436441 4.2801849e-08 2.3498719e-07 7.1250071e-07 -8.1908236e-07 -0.0065436441 0 Loop time of 43.8994 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654344444596 -0.00654364412338 -0.00654364413819 Force two-norm initial, final = 1.14562e-05 3.84852e-06 Force max component initial, final = 1.00016e-05 8.10847e-07 Final line search alpha, max atom move = 1 8.10847e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2198 | 1.2198 | 1.2198 | 0.0 | 2.78 Output | 0.0034788 | 0.0034788 | 0.0034788 | 0.0 | 0.01 Modify | 0.031199 | 0.031199 | 0.031199 | 0.0 | 0.07 Other | | 3.047 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14019583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14019583 -0.0065389434 -0.0065389434 0.0066113134 -0.0026449109 -7.4711817e-05 0.022553563 -0.0065389434 0 14019600 -0.0065389666 -0.0065389666 0.00058052297 -0.0020263656 -0.0010212922 0.0047892267 -0.0065389666 0 14019700 -0.0065389859 -0.0065389859 2.130566e-06 4.8657985e-06 1.4745103e-05 -1.3219203e-05 -0.0065389859 0 14019800 -0.0065390029 -0.0065390029 2.101951e-06 7.0065654e-06 1.3645744e-05 -1.4346456e-05 -0.0065390029 0 14019900 -0.0065390191 -0.0065390191 2.0796372e-06 6.7978225e-06 1.3213497e-05 -1.3772408e-05 -0.0065390191 0 14020000 -0.0065390344 -0.0065390344 2.055061e-06 6.5922455e-06 1.2801363e-05 -1.3228426e-05 -0.0065390344 0 14020100 -0.006539049 -0.006539049 2.0285287e-06 6.3940146e-06 1.2404927e-05 -1.2713356e-05 -0.006539049 0 14020200 -0.0065390629 -0.0065390629 2.0003226e-06 6.2028589e-06 1.2023506e-05 -1.2225397e-05 -0.0065390629 0 14020300 -0.0065390762 -0.0065390762 1.970698e-06 6.0185077e-06 1.1656461e-05 -1.1762874e-05 -0.0065390762 0 14020400 -0.0065390888 -0.0065390888 1.9398853e-06 5.8407009e-06 1.1303183e-05 -1.1324228e-05 -0.0065390888 0 14020500 -0.0065391008 -0.0065391008 1.9080921e-06 5.6691888e-06 1.0963093e-05 -1.0908006e-05 -0.0065391008 0 14020600 -0.0065391123 -0.0065391123 1.8755058e-06 5.5037315e-06 1.0635639e-05 -1.0512853e-05 -0.0065391123 0 14020700 -0.0065391233 -0.0065391233 1.8422948e-06 5.3440987e-06 1.0320293e-05 -1.0137508e-05 -0.0065391233 0 14020800 -0.0065391339 -0.0065391339 1.8086102e-06 5.1900693e-06 1.0016553e-05 -9.780792e-06 -0.0065391339 0 14020900 -0.0065391439 -0.0065391439 1.7745879e-06 5.0414307e-06 9.7239405e-06 -9.4416075e-06 -0.0065391439 0 14021000 -0.0065391536 -0.0065391536 1.7403493e-06 4.897979e-06 9.4419971e-06 -9.1189282e-06 -0.0065391536 0 14021100 -0.0065391629 -0.0065391629 1.7060028e-06 4.7595181e-06 9.1702866e-06 -8.8117962e-06 -0.0065391629 0 14021200 -0.0065391719 -0.0065391719 1.6716454e-06 4.6258597e-06 8.9083925e-06 -8.5193161e-06 -0.0065391719 0 14021300 -0.0065391805 -0.0065391805 1.6373629e-06 4.4968231e-06 8.6559165e-06 -8.2406509e-06 -0.0065391805 0 14021400 -0.0065391887 -0.0065391887 1.6032318e-06 4.3722345e-06 8.4124785e-06 -7.9750178e-06 -0.0065391887 0 14021500 -0.0065391967 -0.0065391967 1.5693194e-06 4.2519269e-06 8.1777153e-06 -7.7216842e-06 -0.0065391967 0 14021600 -0.0065392044 -0.0065392044 1.5356851e-06 4.1357401e-06 7.9512796e-06 -7.4799645e-06 -0.0065392044 0 14021700 -0.0065392118 -0.0065392118 1.502381e-06 4.02352e-06 7.7328395e-06 -7.2492164e-06 -0.0065392118 0 14021800 -0.006539219 -0.006539219 1.4694526e-06 3.9151185e-06 7.5220777e-06 -7.0288382e-06 -0.006539219 0 14021900 -0.006539226 -0.006539226 1.4369394e-06 3.8103934e-06 7.3186905e-06 -6.8182657e-06 -0.006539226 0 14022000 -0.0065392327 -0.0065392327 1.4048753e-06 3.7092081e-06 7.1223878e-06 -6.61697e-06 -0.0065392327 0 14022100 -0.0065392392 -0.0065392392 1.3732894e-06 3.6114312e-06 6.9328916e-06 -6.4244547e-06 -0.0065392392 0 14022200 -0.0065392456 -0.0065392456 1.3422063e-06 3.5169365e-06 6.7499361e-06 -6.2402537e-06 -0.0065392456 0 14022300 -0.0065392517 -0.0065392517 1.3116467e-06 3.4256029e-06 6.5732669e-06 -6.0639296e-06 -0.0065392517 0 14022400 -0.0065392577 -0.0065392577 1.2816276e-06 3.3373136e-06 6.4026403e-06 -5.8950713e-06 -0.0065392577 0 14022500 -0.0065392635 -0.0065392635 1.2521625e-06 3.2519568e-06 6.237823e-06 -5.7332922e-06 -0.0065392635 0 14022600 -0.0065392691 -0.0065392691 1.2232624e-06 3.1694246e-06 6.0785917e-06 -5.5782291e-06 -0.0065392691 0 14022700 -0.0065392746 -0.0065392746 1.1949353e-06 3.0896136e-06 5.9247322e-06 -5.42954e-06 -0.0065392746 0 14022800 -0.00653928 -0.00653928 1.167187e-06 3.0124244e-06 5.7760396e-06 -5.2869032e-06 -0.00653928 0 14022900 -0.0065392852 -0.0065392852 1.140021e-06 2.9377613e-06 5.6323174e-06 -5.1500156e-06 -0.0065392852 0 14023000 -0.0065392903 -0.0065392903 1.1134392e-06 2.8655323e-06 5.4933772e-06 -5.0185918e-06 -0.0065392903 0 14023100 -0.0065392953 -0.0065392953 1.0874416e-06 2.795649e-06 5.3590386e-06 -4.8923629e-06 -0.0065392953 0 14023200 -0.0065393001 -0.0065393001 1.0620266e-06 2.7280265e-06 5.2291284e-06 -4.771075e-06 -0.0065393001 0 14023300 -0.0065393049 -0.0065393049 1.0371916e-06 2.6625831e-06 5.1034808e-06 -4.654489e-06 -0.0065393049 0 14023400 -0.0065393096 -0.0065393096 1.0129326e-06 2.5992401e-06 4.9819365e-06 -4.542379e-06 -0.0065393096 0 14023500 -0.0065393141 -0.0065393141 9.8924442e-07 2.537922e-06 4.864343e-06 -4.4345318e-06 -0.0065393141 0 14023600 -0.0065393186 -0.0065393186 9.6612131e-07 2.4785562e-06 4.7505537e-06 -4.330746e-06 -0.0065393186 0 14023700 -0.006539323 -0.006539323 9.4355652e-07 2.4210727e-06 4.6404282e-06 -4.2308314e-06 -0.006539323 0 14023800 -0.0065393272 -0.0065393272 9.2154266e-07 2.3654043e-06 4.5338317e-06 -4.134608e-06 -0.0065393272 0 14023900 -0.0065393315 -0.0065393315 9.0007175e-07 2.3114864e-06 4.4306346e-06 -4.0419057e-06 -0.0065393315 0 14024000 -0.0065393356 -0.0065393356 8.7913531e-07 2.2592567e-06 4.3307128e-06 -3.9525636e-06 -0.0065393356 0 14024100 -0.0065393396 -0.0065393396 8.5872443e-07 2.2086555e-06 4.233947e-06 -3.8664292e-06 -0.0065393396 0 14024200 -0.0065393436 -0.0065393436 8.3882986e-07 2.1596252e-06 4.1402226e-06 -3.7833582e-06 -0.0065393436 0 14024300 -0.0065393476 -0.0065393476 8.1944202e-07 2.1121103e-06 4.0494298e-06 -3.7032141e-06 -0.0065393476 0 14024400 -0.0065393514 -0.0065393514 8.0055114e-07 2.0660576e-06 3.9614629e-06 -3.6258671e-06 -0.0065393514 0 14024500 -0.0065393552 -0.0065393552 7.8214725e-07 2.0214159e-06 3.8762204e-06 -3.5511946e-06 -0.0065393552 0 14024600 -0.0065393589 -0.0065393589 7.6422025e-07 1.9781357e-06 3.7936049e-06 -3.4790799e-06 -0.0065393589 0 14024700 -0.0065393626 -0.0065393626 7.4675994e-07 1.9361696e-06 3.7135227e-06 -3.4094126e-06 -0.0065393626 0 14024800 -0.0065393662 -0.0065393662 7.2975605e-07 1.8954719e-06 3.6358839e-06 -3.3420877e-06 -0.0065393662 0 14024900 -0.0065393698 -0.0065393698 7.1319832e-07 1.8559986e-06 3.5606018e-06 -3.2770055e-06 -0.0065393698 0 14025000 -0.0065393733 -0.0065393733 6.9707647e-07 1.8177074e-06 3.4875935e-06 -3.2140714e-06 -0.0065393733 0 14025100 -0.0065393768 -0.0065393768 6.8138027e-07 1.7805573e-06 3.4167789e-06 -3.1531954e-06 -0.0065393768 0 14025200 -0.0065393802 -0.0065393802 6.6609952e-07 1.7445094e-06 3.3480812e-06 -3.094292e-06 -0.0065393802 0 14025300 -0.0065393836 -0.0065393836 6.5122414e-07 1.7095256e-06 3.2814265e-06 -3.0372797e-06 -0.0065393836 0 14025400 -0.0065393869 -0.0065393869 6.3674409e-07 1.6755697e-06 3.2167438e-06 -2.9820813e-06 -0.0065393869 0 14025500 -0.0065393902 -0.0065393902 6.2264949e-07 1.6426066e-06 3.1539648e-06 -2.9286229e-06 -0.0065393902 0 14025600 -0.0065393934 -0.0065393934 6.0893054e-07 1.6106026e-06 3.0930236e-06 -2.8768346e-06 -0.0065393934 0 14025700 -0.0065393966 -0.0065393966 5.9557761e-07 1.5795251e-06 3.0338571e-06 -2.8266493e-06 -0.0065393966 0 14025800 -0.0065393998 -0.0065393998 5.8258121e-07 1.5493428e-06 2.9764044e-06 -2.7780036e-06 -0.0065393998 0 14025900 -0.0065394029 -0.0065394029 5.6993199e-07 1.5200257e-06 2.9206069e-06 -2.7308366e-06 -0.0065394029 0 14026000 -0.006539406 -0.006539406 5.5762078e-07 1.4915446e-06 2.8664082e-06 -2.6850905e-06 -0.006539406 0 14026100 -0.0065394091 -0.0065394091 5.4563857e-07 1.4638716e-06 2.8137543e-06 -2.6407102e-06 -0.0065394091 0 14026200 -0.0065394121 -0.0065394121 5.339765e-07 1.4369797e-06 2.7625927e-06 -2.5976429e-06 -0.0065394121 0 14026300 -0.0065394151 -0.0065394151 5.2262593e-07 1.4108429e-06 2.7128733e-06 -2.5558384e-06 -0.0065394151 0 14026400 -0.0065394181 -0.0065394181 5.1157838e-07 1.3854361e-06 2.6645477e-06 -2.5152487e-06 -0.0065394181 0 14026500 -0.006539421 -0.006539421 5.0082555e-07 1.3607353e-06 2.6175693e-06 -2.4758279e-06 -0.006539421 0 14026600 -0.0065394239 -0.0065394239 4.9035932e-07 1.3367172e-06 2.5718931e-06 -2.4375324e-06 -0.0065394239 0 14026700 -0.0065394268 -0.0065394268 4.8017178e-07 1.3133594e-06 2.527476e-06 -2.4003201e-06 -0.0065394268 0 14026800 -0.0065394296 -0.0065394296 4.7025515e-07 1.2906403e-06 2.4842763e-06 -2.3641511e-06 -0.0065394296 0 14026900 -0.0065394324 -0.0065394324 4.606019e-07 1.2685389e-06 2.4422539e-06 -2.3289871e-06 -0.0065394324 0 14027000 -0.0065394352 -0.0065394352 4.5120464e-07 1.2470353e-06 2.4013702e-06 -2.2947916e-06 -0.0065394352 0 14027100 -0.006539438 -0.006539438 4.4205618e-07 1.22611e-06 2.3615879e-06 -2.2615294e-06 -0.006539438 0 14027200 -0.0065394407 -0.0065394407 4.3314951e-07 1.2057445e-06 2.3228711e-06 -2.2291671e-06 -0.0065394407 0 14027300 -0.0065394434 -0.0065394434 4.244778e-07 1.1859206e-06 2.2851853e-06 -2.1976725e-06 -0.0065394434 0 14027400 -0.0065394461 -0.0065394461 4.1603437e-07 1.166621e-06 2.248497e-06 -2.1670149e-06 -0.0065394461 0 14027500 -0.0065394488 -0.0065394488 4.0781277e-07 1.147829e-06 2.2127742e-06 -2.1371649e-06 -0.0065394488 0 14027600 -0.0065394514 -0.0065394514 3.9980668e-07 1.1295283e-06 2.1779859e-06 -2.1080942e-06 -0.0065394514 0 14027700 -0.006539454 -0.006539454 3.9200995e-07 1.1117034e-06 2.1441021e-06 -2.0797757e-06 -0.006539454 0 14027800 -0.0065394566 -0.0065394566 3.844166e-07 1.0943393e-06 2.1110941e-06 -2.0521836e-06 -0.0065394566 0 14027900 -0.0065394592 -0.0065394592 3.7702085e-07 1.0774213e-06 2.0789341e-06 -2.0252929e-06 -0.0065394592 0 14028000 -0.0065394617 -0.0065394617 3.6981703e-07 1.0609356e-06 2.0475952e-06 -1.9990797e-06 -0.0065394617 0 14028100 -0.0065394643 -0.0065394643 3.6279965e-07 1.0448685e-06 2.0170517e-06 -1.9735213e-06 -0.0065394643 0 14028200 -0.0065394668 -0.0065394668 3.5596338e-07 1.0292071e-06 1.9872785e-06 -1.9485955e-06 -0.0065394668 0 14028300 -0.0065394693 -0.0065394693 3.4930302e-07 1.0139386e-06 1.9582517e-06 -1.9242813e-06 -0.0065394693 0 14028400 -0.0065394717 -0.0065394717 3.4281354e-07 9.9905109e-07 1.9299479e-06 -1.9005584e-06 -0.0065394717 0 14028500 -0.0065394742 -0.0065394742 3.3649005e-07 9.8453265e-07 1.9023448e-06 -1.8774073e-06 -0.0065394742 0 14028600 -0.0065394766 -0.0065394766 3.3032778e-07 9.70372e-07 1.8754207e-06 -1.8548094e-06 -0.0065394766 0 14028700 -0.006539479 -0.006539479 3.2432213e-07 9.5655818e-07 1.8491548e-06 -1.8327466e-06 -0.006539479 0 14028800 -0.0065394814 -0.0065394814 3.1846859e-07 9.4308062e-07 1.8235268e-06 -1.8112017e-06 -0.0065394814 0 14028900 -0.0065394838 -0.0065394838 3.1276284e-07 9.2992911e-07 1.7985174e-06 -1.790158e-06 -0.0065394838 0 14029000 -0.0065394861 -0.0065394861 3.0720063e-07 9.170938e-07 1.7741078e-06 -1.7695997e-06 -0.0065394861 0 14029100 -0.0065394885 -0.0065394885 3.0177787e-07 9.0456514e-07 1.7502797e-06 -1.7495112e-06 -0.0065394885 0 14029200 -0.0065394908 -0.0065394908 2.9649057e-07 8.9233394e-07 1.7270157e-06 -1.7298779e-06 -0.0065394908 0 14029300 -0.0065394931 -0.0065394931 2.9133486e-07 8.803913e-07 1.7042988e-06 -1.7106855e-06 -0.0065394931 0 14029400 -0.0065394954 -0.0065394954 2.8630702e-07 8.6872864e-07 1.6821127e-06 -1.6919203e-06 -0.0065394954 0 14029500 -0.0065394977 -0.0065394977 2.8140339e-07 8.5733765e-07 1.6604417e-06 -1.6735691e-06 -0.0065394977 0 14029583 -0.0065394995 -0.0065394995 2.7742517e-07 8.4808367e-07 1.6428348e-06 -1.658643e-06 -0.0065394995 0 Loop time of 43.9845 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653894335376 -0.00653949952611 -0.00653949954864 Force two-norm initial, final = 6.16564e-05 4.74644e-06 Force max component initial, final = 5.96712e-05 1.00501e-06 Final line search alpha, max atom move = 1 1.00501e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.501 | 39.501 | 39.501 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91497 | 0.91497 | 0.91497 | 0.0 | 2.08 Output | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.01 Modify | 0.051655 | 0.051655 | 0.051655 | 0.0 | 0.12 Other | | 3.513 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14029583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14029583 -0.0065350378 -0.0065350378 0.0063792287 -0.0019360468 0.00012745832 0.020946275 -0.0065350378 0 14029600 -0.006535058 -0.006535058 0.00056186447 -0.0017530146 -0.00095393377 0.0043925418 -0.006535058 0 14029700 -0.0065350768 -0.0065350768 2.3717978e-06 6.9725426e-06 1.3869949e-05 -1.3727098e-05 -0.0065350768 0 14029800 -0.0065350937 -0.0065350937 2.3311056e-06 8.6405394e-06 1.3029001e-05 -1.4676224e-05 -0.0065350937 0 14029900 -0.0065351098 -0.0065351098 2.296619e-06 8.382039e-06 1.2625589e-05 -1.4117771e-05 -0.0065351098 0 14030000 -0.0065351251 -0.0065351251 2.2607225e-06 8.1296873e-06 1.224034e-05 -1.358786e-05 -0.0065351251 0 14030100 -0.0065351398 -0.0065351398 2.2236611e-06 7.8866192e-06 1.1869705e-05 -1.3085341e-05 -0.0065351398 0 14030200 -0.0065351538 -0.0065351538 2.1856591e-06 7.6524651e-06 1.1513051e-05 -1.2608539e-05 -0.0065351538 0 14030300 -0.0065351672 -0.0065351672 2.146918e-06 7.4268632e-06 1.1169782e-05 -1.2155891e-05 -0.0065351672 0 14030400 -0.0065351801 -0.0065351801 2.1076185e-06 7.2094679e-06 1.083933e-05 -1.1725942e-05 -0.0065351801 0 14030500 -0.0065351924 -0.0065351924 2.0679223e-06 6.9999486e-06 1.0521155e-05 -1.1317337e-05 -0.0065351924 0 14030600 -0.0065352043 -0.0065352043 2.0279738e-06 6.797989e-06 1.0214742e-05 -1.0928809e-05 -0.0065352043 0 14030700 -0.0065352156 -0.0065352156 1.9879022e-06 6.6032868e-06 9.9195993e-06 -1.055918e-05 -0.0065352156 0 14030800 -0.0065352265 -0.0065352265 1.947822e-06 6.4155527e-06 9.6352592e-06 -1.0207346e-05 -0.0065352265 0 14030900 -0.0065352371 -0.0065352371 1.907835e-06 6.2345097e-06 9.3612749e-06 -9.8722795e-06 -0.0065352371 0 14031000 -0.0065352472 -0.0065352472 1.8680315e-06 6.059893e-06 9.09722e-06 -9.5530185e-06 -0.0065352472 0 14031100 -0.006535257 -0.006535257 1.8284908e-06 5.891449e-06 8.8426879e-06 -9.2486644e-06 -0.006535257 0 14031200 -0.0065352664 -0.0065352664 1.7892828e-06 5.7289347e-06 8.5972901e-06 -8.9583764e-06 -0.0065352664 0 14031300 -0.0065352756 -0.0065352756 1.7504686e-06 5.5721177e-06 8.360656e-06 -8.681368e-06 -0.0065352756 0 14031400 -0.0065352844 -0.0065352844 1.7121013e-06 5.4207755e-06 8.1324312e-06 -8.4169028e-06 -0.0065352844 0 14031500 -0.0065352929 -0.0065352929 1.6742271e-06 5.2746946e-06 7.9122775e-06 -8.164291e-06 -0.0065352929 0 14031600 -0.0065353012 -0.0065353012 1.6368854e-06 5.1336709e-06 7.6998715e-06 -7.9228863e-06 -0.0065353012 0 14031700 -0.0065353092 -0.0065353092 1.6001099e-06 4.9975087e-06 7.494904e-06 -7.692083e-06 -0.0065353092 0 14031800 -0.006535317 -0.006535317 1.5639291e-06 4.8660203e-06 7.2970798e-06 -7.4713126e-06 -0.006535317 0 14031900 -0.0065353245 -0.0065353245 1.5283667e-06 4.739026e-06 7.1061161e-06 -7.2600419e-06 -0.0065353245 0 14032000 -0.0065353319 -0.0065353319 1.4934421e-06 4.6163536e-06 6.9217429e-06 -7.0577703e-06 -0.0065353319 0 14032100 -0.006535339 -0.006535339 1.4591706e-06 4.497838e-06 6.7437014e-06 -6.8640275e-06 -0.006535339 0 14032200 -0.006535346 -0.006535346 1.4255646e-06 4.3833207e-06 6.5717445e-06 -6.6783716e-06 -0.006535346 0 14032300 -0.0065353528 -0.0065353528 1.3926327e-06 4.2726501e-06 6.4056353e-06 -6.5003871e-06 -0.0065353528 0 14032400 -0.0065353594 -0.0065353594 1.3603814e-06 4.1656805e-06 6.2451472e-06 -6.3296834e-06 -0.0065353594 0 14032500 -0.0065353658 -0.0065353658 1.3288143e-06 4.0622722e-06 6.0900633e-06 -6.1658928e-06 -0.0065353658 0 14032600 -0.0065353721 -0.0065353721 1.2979328e-06 3.9622914e-06 5.9401758e-06 -6.008669e-06 -0.0065353721 0 14032700 -0.0065353783 -0.0065353783 1.2677365e-06 3.8656096e-06 5.7952858e-06 -5.857686e-06 -0.0065353783 0 14032800 -0.0065353843 -0.0065353843 1.2382231e-06 3.7721034e-06 5.6552026e-06 -5.7126367e-06 -0.0065353843 0 14032900 -0.0065353902 -0.0065353902 1.209389e-06 3.6816547e-06 5.5197437e-06 -5.5732313e-06 -0.0065353902 0 14033000 -0.0065353959 -0.0065353959 1.181229e-06 3.5941498e-06 5.3887339e-06 -5.4391967e-06 -0.0065353959 0 14033100 -0.0065354016 -0.0065354016 1.1537368e-06 3.5094798e-06 5.2620057e-06 -5.3102751e-06 -0.0065354016 0 14033200 -0.0065354071 -0.0065354071 1.1269051e-06 3.4275402e-06 5.1393982e-06 -5.1862232e-06 -0.0065354071 0 14033300 -0.0065354125 -0.0065354125 1.1007255e-06 3.3482305e-06 5.0207572e-06 -5.0668112e-06 -0.0065354125 0 14033400 -0.0065354178 -0.0065354178 1.0751892e-06 3.2714543e-06 4.9059351e-06 -4.9518219e-06 -0.0065354178 0 14033500 -0.006535423 -0.006535423 1.0502863e-06 3.1971191e-06 4.7947899e-06 -4.8410501e-06 -0.006535423 0 14033600 -0.0065354281 -0.0065354281 1.0260066e-06 3.1251359e-06 4.6871857e-06 -4.7343018e-06 -0.0065354281 0 14033700 -0.0065354332 -0.0065354332 1.0023395e-06 3.0554194e-06 4.5829922e-06 -4.6313932e-06 -0.0065354332 0 14033800 -0.0065354381 -0.0065354381 9.7927369e-07 2.9878876e-06 4.482084e-06 -4.5321505e-06 -0.0065354381 0 14033900 -0.0065354429 -0.0065354429 9.5679783e-07 2.9224617e-06 4.3843411e-06 -4.4364093e-06 -0.0065354429 0 14034000 -0.0065354477 -0.0065354477 9.3490021e-07 2.859066e-06 4.2896483e-06 -4.3440136e-06 -0.0065354477 0 14034100 -0.0065354524 -0.0065354524 9.1356894e-07 2.7976277e-06 4.1978947e-06 -4.2548156e-06 -0.0065354524 0 14034200 -0.006535457 -0.006535457 8.9279199e-07 2.738077e-06 4.1089743e-06 -4.1686753e-06 -0.006535457 0 14034300 -0.0065354616 -0.0065354616 8.7255727e-07 2.6803467e-06 4.0227849e-06 -4.0854598e-06 -0.0065354616 0 14034400 -0.0065354661 -0.0065354661 8.528526e-07 2.6243722e-06 3.9392286e-06 -4.005043e-06 -0.0065354661 0 14034500 -0.0065354705 -0.0065354705 8.3366582e-07 2.5700915e-06 3.8582113e-06 -3.9273053e-06 -0.0065354705 0 14034600 -0.0065354748 -0.0065354748 8.149848e-07 2.5174449e-06 3.7796426e-06 -3.8521331e-06 -0.0065354748 0 14034700 -0.0065354791 -0.0065354791 7.9679741e-07 2.466375e-06 3.7034357e-06 -3.7794184e-06 -0.0065354791 0 14034800 -0.0065354834 -0.0065354834 7.7909169e-07 2.4168266e-06 3.629507e-06 -3.7090585e-06 -0.0065354834 0 14034900 -0.0065354875 -0.0065354875 7.618557e-07 2.3687468e-06 3.5577764e-06 -3.6409561e-06 -0.0065354875 0 14035000 -0.0065354917 -0.0065354917 7.4507769e-07 2.3220844e-06 3.4881668e-06 -3.5750181e-06 -0.0065354917 0 14035100 -0.0065354957 -0.0065354957 7.28746e-07 2.2767904e-06 3.4206041e-06 -3.5111565e-06 -0.0065354957 0 14035200 -0.0065354998 -0.0065354998 7.1284916e-07 2.2328176e-06 3.3550171e-06 -3.4492872e-06 -0.0065354998 0 14035300 -0.0065355037 -0.0065355037 6.9737586e-07 2.1901204e-06 3.2913373e-06 -3.3893301e-06 -0.0065355037 0 14035400 -0.0065355076 -0.0065355076 6.8231498e-07 2.1486553e-06 3.2294988e-06 -3.3312092e-06 -0.0065355076 0 14035500 -0.0065355115 -0.0065355115 6.6765557e-07 2.1083802e-06 3.1694382e-06 -3.2748517e-06 -0.0065355115 0 14035600 -0.0065355153 -0.0065355153 6.5338691e-07 2.0692544e-06 3.1110947e-06 -3.2201884e-06 -0.0065355153 0 14035700 -0.0065355191 -0.0065355191 6.3949845e-07 2.0312392e-06 3.0544096e-06 -3.1671534e-06 -0.0065355191 0 14035800 -0.0065355229 -0.0065355229 6.2597989e-07 1.9942969e-06 2.9993265e-06 -3.1156837e-06 -0.0065355229 0 14035900 -0.0065355266 -0.0065355266 6.128211e-07 1.9583915e-06 2.9457911e-06 -3.0657192e-06 -0.0065355266 0 14036000 -0.0065355302 -0.0065355302 6.0001221e-07 1.9234881e-06 2.8937512e-06 -3.0172026e-06 -0.0065355302 0 14036100 -0.0065355339 -0.0065355339 5.8754356e-07 1.8895533e-06 2.8431565e-06 -2.9700792e-06 -0.0065355339 0 14036200 -0.0065355375 -0.0065355375 5.7540567e-07 1.8565548e-06 2.7939587e-06 -2.9242966e-06 -0.0065355375 0 14036300 -0.006535541 -0.006535541 5.6358934e-07 1.8244616e-06 2.7461112e-06 -2.8798048e-06 -0.006535541 0 14036400 -0.0065355445 -0.0065355445 5.5208555e-07 1.7932438e-06 2.699569e-06 -2.8365562e-06 -0.0065355445 0 14036500 -0.006535548 -0.006535548 5.4088551e-07 1.7628725e-06 2.654289e-06 -2.794505e-06 -0.006535548 0 14036600 -0.0065355514 -0.0065355514 5.2998068e-07 1.73332e-06 2.6102296e-06 -2.7536076e-06 -0.0065355514 0 14036700 -0.0065355548 -0.0065355548 5.1936268e-07 1.7045595e-06 2.5673508e-06 -2.7138222e-06 -0.0065355548 0 14036800 -0.0065355582 -0.0065355582 5.0902338e-07 1.6765651e-06 2.5256138e-06 -2.6751088e-06 -0.0065355582 0 14036900 -0.0065355616 -0.0065355616 4.9895488e-07 1.6493122e-06 2.4849816e-06 -2.6374292e-06 -0.0065355616 0 14037000 -0.0065355649 -0.0065355649 4.8914944e-07 1.6227767e-06 2.4454183e-06 -2.6007467e-06 -0.0065355649 0 14037100 -0.0065355682 -0.0065355682 4.7959955e-07 1.5969355e-06 2.4068894e-06 -2.5650262e-06 -0.0065355682 0 14037200 -0.0065355714 -0.0065355714 4.7029793e-07 1.5717664e-06 2.3693615e-06 -2.5302341e-06 -0.0065355714 0 14037300 -0.0065355747 -0.0065355747 4.6123747e-07 1.5472479e-06 2.3328026e-06 -2.4963381e-06 -0.0065355747 0 14037400 -0.0065355779 -0.0065355779 4.5241124e-07 1.5233593e-06 2.2971818e-06 -2.4633074e-06 -0.0065355779 0 14037500 -0.006535581 -0.006535581 4.4381255e-07 1.5000807e-06 2.2624693e-06 -2.4311123e-06 -0.006535581 0 14037600 -0.0065355842 -0.0065355842 4.3543486e-07 1.4773928e-06 2.2286362e-06 -2.3997244e-06 -0.0065355842 0 14037700 -0.0065355873 -0.0065355873 4.2727184e-07 1.455277e-06 2.195655e-06 -2.3691165e-06 -0.0065355873 0 14037800 -0.0065355904 -0.0065355904 4.1931731e-07 1.4337155e-06 2.1634988e-06 -2.3392623e-06 -0.0065355904 0 14037900 -0.0065355935 -0.0065355935 4.1156529e-07 1.4126909e-06 2.1321418e-06 -2.3101369e-06 -0.0065355935 0 14038000 -0.0065355965 -0.0065355965 4.0400998e-07 1.3921866e-06 2.1015593e-06 -2.2817159e-06 -0.0065355965 0 14038100 -0.0065355995 -0.0065355995 3.9664572e-07 1.3721865e-06 2.0717271e-06 -2.2539764e-06 -0.0065355995 0 14038200 -0.0065356025 -0.0065356025 3.8946704e-07 1.352675e-06 2.0426221e-06 -2.2268959e-06 -0.0065356025 0 14038300 -0.0065356055 -0.0065356055 3.8246861e-07 1.3336372e-06 2.0142219e-06 -2.2004533e-06 -0.0065356055 0 14038400 -0.0065356084 -0.0065356084 3.7564528e-07 1.3150586e-06 1.9865051e-06 -2.1746278e-06 -0.0065356084 0 14038500 -0.0065356114 -0.0065356114 3.6899202e-07 1.2969252e-06 1.9594507e-06 -2.1493999e-06 -0.0065356114 0 14038600 -0.0065356143 -0.0065356143 3.6250397e-07 1.2792236e-06 1.9330387e-06 -2.1247503e-06 -0.0065356143 0 14038700 -0.0065356171 -0.0065356171 3.5617643e-07 1.2619406e-06 1.9072496e-06 -2.100661e-06 -0.0065356171 0 14038800 -0.00653562 -0.00653562 3.5000479e-07 1.2450639e-06 1.8820648e-06 -2.0771143e-06 -0.00653562 0 14038900 -0.0065356228 -0.0065356228 3.4398464e-07 1.2285811e-06 1.8574661e-06 -2.0540932e-06 -0.0065356228 0 14039000 -0.0065356257 -0.0065356257 3.3811164e-07 1.2124805e-06 1.833436e-06 -2.0315816e-06 -0.0065356257 0 14039100 -0.0065356285 -0.0065356285 3.3238162e-07 1.1967509e-06 1.8099577e-06 -2.0095638e-06 -0.0065356285 0 14039200 -0.0065356312 -0.0065356312 3.2679053e-07 1.1813813e-06 1.7870148e-06 -1.9880245e-06 -0.0065356312 0 14039300 -0.006535634 -0.006535634 3.2133443e-07 1.1663611e-06 1.7645917e-06 -1.9669495e-06 -0.006535634 0 14039400 -0.0065356367 -0.0065356367 3.1600951e-07 1.15168e-06 1.742673e-06 -1.9463245e-06 -0.0065356367 0 14039500 -0.0065356395 -0.0065356395 3.1081206e-07 1.1373282e-06 1.7212441e-06 -1.9261361e-06 -0.0065356395 0 14039583 -0.0065356417 -0.0065356417 3.0659241e-07 1.1256595e-06 1.7038198e-06 -1.9097021e-06 -0.0065356417 0 Loop time of 43.8474 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653503777599 -0.00653564168583 -0.00653564171281 Force two-norm initial, final = 5.73507e-05 5.19409e-06 Force max component initial, final = 5.54446e-05 1.10405e-06 Final line search alpha, max atom move = 1 1.10405e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.281 | 39.281 | 39.281 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93469 | 0.93469 | 0.93469 | 0.0 | 2.13 Output | 0.019743 | 0.019743 | 0.019743 | 0.0 | 0.05 Modify | 0.063781 | 0.063781 | 0.063781 | 0.0 | 0.15 Other | | 3.548 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14039583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14039583 -0.0065323636 -0.0065323636 0.0047400326 -0.0024805975 0.00011359401 0.016587101 -0.0065323636 0 14039600 -0.0065323771 -0.0065323771 0.00041984993 -0.00162147 -0.00064823619 0.003529256 -0.0065323771 0 14039700 -0.0065323917 -0.0065323917 2.3911187e-06 6.9208805e-06 1.1908663e-05 -1.1656187e-05 -0.0065323917 0 14039800 -0.006532405 -0.006532405 2.339853e-06 8.6331738e-06 1.081088e-05 -1.2424495e-05 -0.006532405 0 14039900 -0.0065324177 -0.0065324177 2.2945017e-06 8.3813549e-06 1.0485113e-05 -1.1982963e-05 -0.0065324177 0 14040000 -0.00653243 -0.00653243 2.2489294e-06 8.1349713e-06 1.017483e-05 -1.1563013e-05 -0.00653243 0 14040100 -0.0065324417 -0.0065324417 2.2032747e-06 7.8975991e-06 9.8760692e-06 -1.1163844e-05 -0.0065324417 0 14040200 -0.0065324529 -0.0065324529 2.1576639e-06 7.6688803e-06 9.5883409e-06 -1.078423e-05 -0.0065324529 0 14040300 -0.0065324637 -0.0065324637 2.1122089e-06 7.4484637e-06 9.3111868e-06 -1.0423024e-05 -0.0065324637 0 14040400 -0.0065324742 -0.0065324742 2.0670086e-06 7.2360131e-06 9.0441699e-06 -1.0079157e-05 -0.0065324742 0 14040500 -0.0065324842 -0.0065324842 2.02215e-06 7.0312074e-06 8.7868732e-06 -9.7516307e-06 -0.0065324842 0 14040600 -0.0065324939 -0.0065324939 1.9777092e-06 6.8337397e-06 8.5388983e-06 -9.4395104e-06 -0.0065324939 0 14040700 -0.0065325032 -0.0065325032 1.9337529e-06 6.6433164e-06 8.2998653e-06 -9.1419231e-06 -0.0065325032 0 14040800 -0.0065325122 -0.0065325122 1.8903385e-06 6.4596568e-06 8.0694109e-06 -8.858052e-06 -0.0065325122 0 14040900 -0.006532521 -0.006532521 1.847516e-06 6.2824921e-06 7.8471884e-06 -8.5871326e-06 -0.006532521 0 14041000 -0.0065325294 -0.0065325294 1.8053277e-06 6.1115655e-06 7.6328664e-06 -8.3284488e-06 -0.0065325294 0 14041100 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-0.0065326018 1.4237674e-06 4.6961382e-06 5.8608921e-06 -6.2857281e-06 -0.0065326018 0 14042100 -0.006532608 -0.006532608 1.3898945e-06 4.5796933e-06 5.7153321e-06 -6.125342e-06 -0.006532608 0 14042200 -0.0065326142 -0.0065326142 1.3568068e-06 4.4671343e-06 5.5746601e-06 -5.9713741e-06 -0.0065326142 0 14042300 -0.0065326201 -0.0065326201 1.3244991e-06 4.3583143e-06 5.4386892e-06 -5.8235064e-06 -0.0065326201 0 14042400 -0.006532626 -0.006532626 1.2929644e-06 4.2530924e-06 5.3072404e-06 -5.6814395e-06 -0.006532626 0 14042500 -0.0065326317 -0.0065326317 1.2621949e-06 4.1513335e-06 5.1801419e-06 -5.5448908e-06 -0.0065326317 0 14042600 -0.0065326373 -0.0065326373 1.2321811e-06 4.0529078e-06 5.0572294e-06 -5.413594e-06 -0.0065326373 0 14042700 -0.0065326429 -0.0065326429 1.2029129e-06 3.9576911e-06 4.938345e-06 -5.2872974e-06 -0.0065326429 0 14042800 -0.0065326483 -0.0065326483 1.1743793e-06 3.8655641e-06 4.8233376e-06 -5.1657637e-06 -0.0065326483 0 14042900 -0.0065326536 -0.0065326536 1.1465686e-06 3.7764121e-06 4.7120622e-06 -5.0487686e-06 -0.0065326536 0 14043000 -0.0065326588 -0.0065326588 1.1194684e-06 3.6901255e-06 4.6043798e-06 -4.9361e-06 -0.0065326588 0 14043100 -0.0065326639 -0.0065326639 1.0930659e-06 3.6065986e-06 4.500157e-06 -4.8275578e-06 -0.0065326639 0 14043200 -0.0065326689 -0.0065326689 1.067348e-06 3.5257303e-06 4.3992658e-06 -4.7229523e-06 -0.0065326689 0 14043300 -0.0065326739 -0.0065326739 1.0423009e-06 3.4474234e-06 4.3015835e-06 -4.6221041e-06 -0.0065326739 0 14043400 -0.0065326787 -0.0065326787 1.017911e-06 3.3715845e-06 4.2069922e-06 -4.5248436e-06 -0.0065326787 0 14043500 -0.0065326835 -0.0065326835 9.9416436e-07 3.2981241e-06 4.1153789e-06 -4.4310099e-06 -0.0065326835 0 14043600 -0.0065326882 -0.0065326882 9.7104677e-07 3.2269559e-06 4.026635e-06 -4.3404506e-06 -0.0065326882 0 14043700 -0.0065326929 -0.0065326929 9.485441e-07 3.1579975e-06 3.9406563e-06 -4.2530215e-06 -0.0065326929 0 14043800 -0.0065326975 -0.0065326975 9.2664216e-07 3.0911694e-06 3.8573427e-06 -4.1685856e-06 -0.0065326975 0 14043900 -0.006532702 -0.006532702 9.053268e-07 3.0263952e-06 3.7765983e-06 -4.087013e-06 -0.006532702 0 14044000 -0.0065327064 -0.0065327064 8.8458386e-07 2.9636016e-06 3.6983305e-06 -4.0081805e-06 -0.0065327064 0 14044100 -0.0065327108 -0.0065327108 8.6439936e-07 2.9027182e-06 3.622451e-06 -3.9319711e-06 -0.0065327108 0 14044200 -0.0065327152 -0.0065327152 8.4475933e-07 2.8436773e-06 3.5488744e-06 -3.8582736e-06 -0.0065327152 0 14044300 -0.0065327194 -0.0065327194 8.2565003e-07 2.7864137e-06 3.4775189e-06 -3.7869825e-06 -0.0065327194 0 14044400 -0.0065327237 -0.0065327237 8.0705785e-07 2.7308649e-06 3.408306e-06 -3.7179974e-06 -0.0065327237 0 14044500 -0.0065327278 -0.0065327278 7.8896933e-07 2.6769708e-06 3.34116e-06 -3.6512228e-06 -0.0065327278 0 14044600 -0.0065327319 -0.0065327319 7.7137125e-07 2.6246734e-06 3.2760084e-06 -3.586568e-06 -0.0065327319 0 14044700 -0.006532736 -0.006532736 7.5425057e-07 2.5739172e-06 3.2127812e-06 -3.5239467e-06 -0.006532736 0 14044800 -0.00653274 -0.00653274 7.3759452e-07 2.5246487e-06 3.1514114e-06 -3.4632765e-06 -0.00653274 0 14044900 -0.006532744 -0.006532744 7.2139049e-07 2.4768163e-06 3.0918344e-06 -3.4044792e-06 -0.006532744 0 14045000 -0.0065327479 -0.0065327479 7.0562618e-07 2.4303707e-06 3.0339881e-06 -3.3474802e-06 -0.0065327479 0 14045100 -0.0065327518 -0.0065327518 6.902895e-07 2.385264e-06 2.9778129e-06 -3.2922084e-06 -0.0065327518 0 14045200 -0.0065327557 -0.0065327557 6.7536862e-07 2.3414507e-06 2.9232512e-06 -3.2385961e-06 -0.0065327557 0 14045300 -0.0065327595 -0.0065327595 6.6085196e-07 2.2988864e-06 2.8702479e-06 -3.1865785e-06 -0.0065327595 0 14045400 -0.0065327633 -0.0065327633 6.467282e-07 2.2575289e-06 2.8187498e-06 -3.1360941e-06 -0.0065327633 0 14045500 -0.006532767 -0.006532767 6.3298628e-07 2.2173372e-06 2.7687058e-06 -3.0870841e-06 -0.006532767 0 14045600 -0.0065327707 -0.0065327707 6.1961542e-07 2.178272e-06 2.7200665e-06 -3.0394922e-06 -0.0065327707 0 14045700 -0.0065327743 -0.0065327743 6.0660507e-07 2.1402954e-06 2.6727846e-06 -2.9932649e-06 -0.0065327743 0 14045800 -0.006532778 -0.006532778 5.9394494e-07 2.1033711e-06 2.6268146e-06 -2.9483508e-06 -0.006532778 0 14045900 -0.0065327815 -0.0065327815 5.8162504e-07 2.0674638e-06 2.5821125e-06 -2.9047012e-06 -0.0065327815 0 14046000 -0.0065327851 -0.0065327851 5.696356e-07 2.0325399e-06 2.538636e-06 -2.8622691e-06 -0.0065327851 0 14046100 -0.0065327886 -0.0065327886 5.5796708e-07 1.9985667e-06 2.4963444e-06 -2.8210099e-06 -0.0065327886 0 14046200 -0.0065327921 -0.0065327921 5.4661025e-07 1.9655128e-06 2.4551986e-06 -2.7808807e-06 -0.0065327921 0 14046300 -0.0065327956 -0.0065327956 5.355561e-07 1.9333482e-06 2.4151607e-06 -2.7418406e-06 -0.0065327956 0 14046400 -0.006532799 -0.006532799 5.2479585e-07 1.9020436e-06 2.3761944e-06 -2.7038504e-06 -0.006532799 0 14046500 -0.0065328024 -0.0065328024 5.1432096e-07 1.871571e-06 2.3382646e-06 -2.6668727e-06 -0.0065328024 0 14046600 -0.0065328058 -0.0065328058 5.0412316e-07 1.8419034e-06 2.3013375e-06 -2.6308714e-06 -0.0065328058 0 14046700 -0.0065328091 -0.0065328091 4.9419438e-07 1.8130147e-06 2.2653808e-06 -2.5958123e-06 -0.0065328091 0 14046800 -0.0065328124 -0.0065328124 4.8452678e-07 1.7848798e-06 2.2303628e-06 -2.5616623e-06 -0.0065328124 0 14046900 -0.0065328157 -0.0065328157 4.7511276e-07 1.7574745e-06 2.1962536e-06 -2.5283898e-06 -0.0065328157 0 14047000 -0.006532819 -0.006532819 4.659449e-07 1.7307756e-06 2.1630238e-06 -2.4959647e-06 -0.006532819 0 14047100 -0.0065328222 -0.0065328222 4.5701606e-07 1.7047604e-06 2.1306455e-06 -2.4643577e-06 -0.0065328222 0 14047200 -0.0065328254 -0.0065328254 4.4831922e-07 1.6794072e-06 2.0990916e-06 -2.4335412e-06 -0.0065328254 0 14047300 -0.0065328286 -0.0065328286 4.3984764e-07 1.6546952e-06 2.0683359e-06 -2.4034882e-06 -0.0065328286 0 14047400 -0.0065328318 -0.0065328318 4.3159474e-07 1.6306042e-06 2.0383533e-06 -2.3741733e-06 -0.0065328318 0 14047500 -0.0065328349 -0.0065328349 4.2355414e-07 1.6071147e-06 2.0091194e-06 -2.3455717e-06 -0.0065328349 0 14047600 -0.006532838 -0.006532838 4.1571966e-07 1.5842079e-06 1.980611e-06 -2.3176599e-06 -0.006532838 0 14047700 -0.0065328411 -0.0065328411 4.0808528e-07 1.5618657e-06 1.9528052e-06 -2.2904151e-06 -0.0065328411 0 14047800 -0.0065328442 -0.0065328442 4.0064519e-07 1.5400707e-06 1.9256805e-06 -2.2638155e-06 -0.0065328442 0 14047900 -0.0065328472 -0.0065328472 3.9339373e-07 1.5188058e-06 1.8992156e-06 -2.2378402e-06 -0.0065328472 0 14048000 -0.0065328503 -0.0065328503 3.8632541e-07 1.4980549e-06 1.8733903e-06 -2.212469e-06 -0.0065328503 0 14048100 -0.0065328533 -0.0065328533 3.7943493e-07 1.4778023e-06 1.8481851e-06 -2.1876825e-06 -0.0065328533 0 14048200 -0.0065328563 -0.0065328563 3.7271712e-07 1.4580326e-06 1.8235809e-06 -2.1634622e-06 -0.0065328563 0 14048300 -0.0065328592 -0.0065328592 3.6616699e-07 1.4387314e-06 1.7995596e-06 -2.1397901e-06 -0.0065328592 0 14048400 -0.0065328622 -0.0065328622 3.5977969e-07 1.4198845e-06 1.7761035e-06 -2.1166489e-06 -0.0065328622 0 14048500 -0.0065328651 -0.0065328651 3.5355052e-07 1.4014781e-06 1.7531956e-06 -2.0940222e-06 -0.0065328651 0 14048600 -0.006532868 -0.006532868 3.4747491e-07 1.3834992e-06 1.7308194e-06 -2.0718939e-06 -0.006532868 0 14048700 -0.0065328709 -0.0065328709 3.4154845e-07 1.3659349e-06 1.7089591e-06 -2.0502486e-06 -0.0065328709 0 14048800 -0.0065328737 -0.0065328737 3.3576686e-07 1.348773e-06 1.6875993e-06 -2.0290717e-06 -0.0065328737 0 14048900 -0.0065328766 -0.0065328766 3.3012599e-07 1.3320015e-06 1.6667252e-06 -2.0083488e-06 -0.0065328766 0 14049000 -0.0065328794 -0.0065328794 3.2462181e-07 1.315609e-06 1.6463226e-06 -1.9880662e-06 -0.0065328794 0 14049068 -0.0065328813 -0.0065328813 3.2100851e-07 1.3048325e-06 1.6329097e-06 -1.9747166e-06 -0.0065328813 0 Loop time of 41.5707 on 1 procs for 9485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653236359725 -0.00653288130284 -0.00653288130284 Force two-norm initial, final = 4.60395e-05 5.29978e-06 Force max component initial, final = 4.39261e-05 1.09297e-06 Final line search alpha, max atom move = 0.5 5.46487e-07 Iterations, force evaluations = 9485 9486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.687 | 37.687 | 37.687 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99849 | 0.99849 | 0.99849 | 0.0 | 2.40 Output | 0.02368 | 0.02368 | 0.02368 | 0.0 | 0.06 Modify | 0.026606 | 0.026606 | 0.026606 | 0.0 | 0.06 Other | | 2.835 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14049068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14049068 -0.0065298712 -0.0065298712 0.0044234947 -0.0014629377 0.00017206548 0.014561356 -0.0065298712 0 14049100 -0.0065298835 -0.0065298835 4.9671511e-05 -0.00048276009 -0.00022709815 0.00085887277 -0.0065298835 0 14049200 -0.0065298944 -0.0065298944 2.2581857e-06 7.7503943e-06 9.3148607e-06 -1.0290698e-05 -0.0065298944 0 14049300 -0.0065299049 -0.0065299049 2.207645e-06 8.0259611e-06 8.8557189e-06 -1.0258745e-05 -0.0065299049 0 14049400 -0.0065299149 -0.0065299149 2.1590703e-06 7.7979557e-06 8.6018563e-06 -9.922601e-06 -0.0065299149 0 14049500 -0.0065299246 -0.0065299246 2.1109978e-06 7.5771847e-06 8.3580601e-06 -9.6022514e-06 -0.0065299246 0 14049600 -0.006529934 -0.006529934 2.0634933e-06 7.3643403e-06 8.1230597e-06 -9.2969201e-06 -0.006529934 0 14049700 -0.006529943 -0.006529943 2.0166142e-06 7.1591065e-06 7.8964963e-06 -9.0057601e-06 -0.006529943 0 14049800 -0.0065299517 -0.0065299517 1.97041e-06 6.9611786e-06 7.6780297e-06 -8.7279782e-06 -0.0065299517 0 14049900 -0.0065299602 -0.0065299602 1.9249226e-06 6.7702652e-06 7.4673345e-06 -8.4628319e-06 -0.0065299602 0 14050000 -0.0065299684 -0.0065299684 1.8801872e-06 6.5860876e-06 7.2641e-06 -8.209626e-06 -0.0065299684 0 14050100 -0.0065299763 -0.0065299763 1.8362332e-06 6.4083794e-06 7.0680289e-06 -7.9677086e-06 -0.0065299763 0 14050200 -0.006529984 -0.006529984 1.7930846e-06 6.2368855e-06 6.8788369e-06 -7.7364686e-06 -0.006529984 0 14050300 -0.0065299915 -0.0065299915 1.7507603e-06 6.0713617e-06 6.6962522e-06 -7.515333e-06 -0.0065299915 0 14050400 -0.0065299988 -0.0065299988 1.7092751e-06 5.9115744e-06 6.5200146e-06 -7.3037638e-06 -0.0065299988 0 14050500 -0.0065300059 -0.0065300059 1.6686398e-06 5.7573001e-06 6.3498752e-06 -7.101256e-06 -0.0065300059 0 14050600 -0.0065300128 -0.0065300128 1.6288616e-06 5.6083244e-06 6.1855958e-06 -6.9073353e-06 -0.0065300128 0 14050700 -0.0065300195 -0.0065300195 1.5899449e-06 5.4644424e-06 6.0269484e-06 -6.721556e-06 -0.0065300195 0 14050800 -0.0065300261 -0.0065300261 1.5518911e-06 5.3254576e-06 5.8737145e-06 -6.5434989e-06 -0.0065300261 0 14050900 -0.0065300325 -0.0065300325 1.514699e-06 5.1911817e-06 5.7256852e-06 -6.3727698e-06 -0.0065300325 0 14051000 -0.0065300388 -0.0065300388 1.4783655e-06 5.0614345e-06 5.58266e-06 -6.2089979e-06 -0.0065300388 0 14051100 -0.0065300449 -0.0065300449 1.4428855e-06 4.9360431e-06 5.4444472e-06 -6.0518338e-06 -0.0065300449 0 14051200 -0.0065300509 -0.0065300509 1.4082521e-06 4.814842e-06 5.3108629e-06 -5.9009486e-06 -0.0065300509 0 14051300 -0.0065300567 -0.0065300567 1.374457e-06 4.6976723e-06 5.1817311e-06 -5.7560325e-06 -0.0065300567 0 14051400 -0.0065300624 -0.0065300624 1.3414905e-06 4.5843818e-06 5.0568828e-06 -5.6167931e-06 -0.0065300624 0 14051500 -0.0065300681 -0.0065300681 1.309342e-06 4.4748247e-06 4.9361562e-06 -5.4829549e-06 -0.0065300681 0 14051600 -0.0065300736 -0.0065300736 1.2779997e-06 4.3688608e-06 4.8193963e-06 -5.3542579e-06 -0.0065300736 0 14051700 -0.006530079 -0.006530079 1.2474512e-06 4.2663559e-06 4.7064541e-06 -5.2304565e-06 -0.006530079 0 14051800 -0.0065300843 -0.0065300843 1.2176831e-06 4.1671813e-06 4.5971871e-06 -5.111319e-06 -0.0065300843 0 14051900 -0.0065300895 -0.0065300895 1.1886818e-06 4.0712133e-06 4.4914583e-06 -4.9966264e-06 -0.0065300895 0 14052000 -0.0065300946 -0.0065300946 1.1604328e-06 3.9783334e-06 4.3891366e-06 -4.8861715e-06 -0.0065300946 0 14052100 -0.0065300997 -0.0065300997 1.1329216e-06 3.8884277e-06 4.2900958e-06 -4.7797587e-06 -0.0065300997 0 14052200 -0.0065301046 -0.0065301046 1.1061332e-06 3.8013871e-06 4.1942152e-06 -4.6772027e-06 -0.0065301046 0 14052300 -0.0065301095 -0.0065301095 1.0800523e-06 3.7171066e-06 4.1013787e-06 -4.5783283e-06 -0.0065301095 0 14052400 -0.0065301143 -0.0065301143 1.0546637e-06 3.6354856e-06 4.0114749e-06 -4.4829694e-06 -0.0065301143 0 14052500 -0.006530119 -0.006530119 1.0299519e-06 3.5564275e-06 3.9243971e-06 -4.3909689e-06 -0.006530119 0 14052600 -0.0065301237 -0.0065301237 1.0059014e-06 3.4798394e-06 3.8400425e-06 -4.3021778e-06 -0.0065301237 0 14052700 -0.0065301283 -0.0065301283 9.8249662e-07 3.4056321e-06 3.7583126e-06 -4.2164548e-06 -0.0065301283 0 14052800 -0.0065301328 -0.0065301328 9.5972222e-07 3.33372e-06 3.6791127e-06 -4.133666e-06 -0.0065301328 0 14052900 -0.0065301373 -0.0065301373 9.3756278e-07 3.2640209e-06 3.6023519e-06 -4.0536844e-06 -0.0065301373 0 14053000 -0.0065301417 -0.0065301417 9.1600306e-07 3.1964556e-06 3.5279429e-06 -3.9763893e-06 -0.0065301417 0 14053100 -0.006530146 -0.006530146 8.9502793e-07 3.1309482e-06 3.4558018e-06 -3.9016662e-06 -0.006530146 0 14053200 -0.0065301503 -0.0065301503 8.7462246e-07 3.0674257e-06 3.3858479e-06 -3.8294062e-06 -0.0065301503 0 14053300 -0.0065301545 -0.0065301545 8.5477188e-07 3.0058179e-06 3.3180038e-06 -3.7595061e-06 -0.0065301545 0 14053400 -0.0065301587 -0.0065301587 8.3546167e-07 2.9460574e-06 3.252195e-06 -3.6918674e-06 -0.0065301587 0 14053500 -0.0065301629 -0.0065301629 8.1667748e-07 2.8880793e-06 3.1883499e-06 -3.6263968e-06 -0.0065301629 0 14053600 -0.006530167 -0.006530167 7.9840523e-07 2.8318213e-06 3.1263996e-06 -3.5630052e-06 -0.006530167 0 14053700 -0.006530171 -0.006530171 7.8063111e-07 2.7772234e-06 3.0662781e-06 -3.5016082e-06 -0.006530171 0 14053800 -0.006530175 -0.006530175 7.6334152e-07 2.724228e-06 3.0079217e-06 -3.4421251e-06 -0.006530175 0 14053900 -0.006530179 -0.006530179 7.4652317e-07 2.6727795e-06 2.9512691e-06 -3.3844791e-06 -0.006530179 0 14054000 -0.0065301829 -0.0065301829 7.3016303e-07 2.6228247e-06 2.8962616e-06 -3.3285972e-06 -0.0065301829 0 14054100 -0.0065301868 -0.0065301868 7.1424831e-07 2.5743121e-06 2.8428425e-06 -3.2744097e-06 -0.0065301868 0 14054200 -0.0065301906 -0.0065301906 6.9876658e-07 2.5271925e-06 2.7909574e-06 -3.2218501e-06 -0.0065301906 0 14054300 -0.0065301944 -0.0065301944 6.8370563e-07 2.4814182e-06 2.7405538e-06 -3.1708552e-06 -0.0065301944 0 14054400 -0.0065301982 -0.0065301982 6.6905355e-07 2.4369436e-06 2.6915813e-06 -3.1213643e-06 -0.0065301982 0 14054500 -0.0065302019 -0.0065302019 6.5479873e-07 2.3937246e-06 2.6439914e-06 -3.0733199e-06 -0.0065302019 0 14054600 -0.0065302056 -0.0065302056 6.4092982e-07 2.3517189e-06 2.5977373e-06 -3.0266668e-06 -0.0065302056 0 14054700 -0.0065302093 -0.0065302093 6.2743577e-07 2.3108856e-06 2.5527742e-06 -2.9813525e-06 -0.0065302093 0 14054800 -0.0065302129 -0.0065302129 6.1430581e-07 2.2711855e-06 2.5090586e-06 -2.9373267e-06 -0.0065302129 0 14054900 -0.0065302165 -0.0065302165 6.0152943e-07 2.2325807e-06 2.4665489e-06 -2.8945413e-06 -0.0065302165 0 14055000 -0.00653022 -0.00653022 5.8909643e-07 2.1950348e-06 2.4252049e-06 -2.8529505e-06 -0.00653022 0 14055100 -0.0065302236 -0.0065302236 5.7699685e-07 2.1585128e-06 2.3849881e-06 -2.8125103e-06 -0.0065302236 0 14055200 -0.0065302271 -0.0065302271 5.6522101e-07 2.1229808e-06 2.3458611e-06 -2.7731789e-06 -0.0065302271 0 14055300 -0.0065302305 -0.0065302305 5.5375949e-07 2.0884063e-06 2.3077881e-06 -2.7349159e-06 -0.0065302305 0 14055400 -0.006530234 -0.006530234 5.4260315e-07 2.0547579e-06 2.2707346e-06 -2.697683e-06 -0.006530234 0 14055500 -0.0065302374 -0.0065302374 5.3174307e-07 2.0220054e-06 2.2346671e-06 -2.6614433e-06 -0.0065302374 0 14055600 -0.0065302408 -0.0065302408 5.2117059e-07 1.9901196e-06 2.1995538e-06 -2.6261616e-06 -0.0065302408 0 14055700 -0.0065302442 -0.0065302442 5.1087732e-07 1.9590725e-06 2.1653635e-06 -2.5918041e-06 -0.0065302442 0 14055800 -0.0065302475 -0.0065302475 5.0085509e-07 1.9288371e-06 2.1320666e-06 -2.5583384e-06 -0.0065302475 0 14055900 -0.0065302508 -0.0065302508 4.9109598e-07 1.8993872e-06 2.0996343e-06 -2.5257336e-06 -0.0065302508 0 14056000 -0.0065302541 -0.0065302541 4.8159225e-07 1.8706977e-06 2.0680389e-06 -2.4939599e-06 -0.0065302541 0 14056100 -0.0065302574 -0.0065302574 4.7233647e-07 1.8427444e-06 2.0372537e-06 -2.4629887e-06 -0.0065302574 0 14056200 -0.0065302606 -0.0065302606 4.6332135e-07 1.8155038e-06 2.007253e-06 -2.4327928e-06 -0.0065302606 0 14056300 -0.0065302638 -0.0065302638 4.5453985e-07 1.7889535e-06 1.9780119e-06 -2.4033459e-06 -0.0065302638 0 14056400 -0.006530267 -0.006530267 4.4598513e-07 1.7630717e-06 1.9495066e-06 -2.3746228e-06 -0.006530267 0 14056500 -0.0065302702 -0.0065302702 4.3765057e-07 1.7378373e-06 1.9217138e-06 -2.3465993e-06 -0.0065302702 0 14056600 -0.0065302733 -0.0065302733 4.2952973e-07 1.7132302e-06 1.8946113e-06 -2.3192523e-06 -0.0065302733 0 14056700 -0.0065302764 -0.0065302764 4.2161636e-07 1.6892308e-06 1.8681776e-06 -2.2925593e-06 -0.0065302764 0 14056800 -0.0065302795 -0.0065302795 4.1390442e-07 1.6658204e-06 1.842392e-06 -2.2664991e-06 -0.0065302795 0 14056900 -0.0065302826 -0.0065302826 4.0638803e-07 1.6429806e-06 1.8172344e-06 -2.2410509e-06 -0.0065302826 0 14057000 -0.0065302857 -0.0065302857 3.9906148e-07 1.620694e-06 1.7926856e-06 -2.2161951e-06 -0.0065302857 0 14057100 -0.0065302887 -0.0065302887 3.9191928e-07 1.5989436e-06 1.7687269e-06 -2.1919126e-06 -0.0065302887 0 14057200 -0.0065302918 -0.0065302918 3.8495604e-07 1.577713e-06 1.7453402e-06 -2.1681851e-06 -0.0065302918 0 14057300 -0.0065302948 -0.0065302948 3.7816659e-07 1.5569865e-06 1.7225083e-06 -2.144995e-06 -0.0065302948 0 14057400 -0.0065302977 -0.0065302977 3.715459e-07 1.5367489e-06 1.7002142e-06 -2.1223254e-06 -0.0065302977 0 14057500 -0.0065303007 -0.0065303007 3.6508908e-07 1.5169854e-06 1.678442e-06 -2.1001601e-06 -0.0065303007 0 14057600 -0.0065303037 -0.0065303037 3.5879141e-07 1.4976817e-06 1.6571757e-06 -2.0784832e-06 -0.0065303037 0 14057700 -0.0065303066 -0.0065303066 3.5264829e-07 1.4788242e-06 1.6364005e-06 -2.0572799e-06 -0.0065303066 0 14057800 -0.0065303095 -0.0065303095 3.4665529e-07 1.4603996e-06 1.6161017e-06 -2.0365354e-06 -0.0065303095 0 14057900 -0.0065303124 -0.0065303124 3.408081e-07 1.4423951e-06 1.5962651e-06 -2.0162359e-06 -0.0065303124 0 14058000 -0.0065303153 -0.0065303153 3.3510253e-07 1.4247983e-06 1.5768771e-06 -1.9963678e-06 -0.0065303153 0 14058100 -0.0065303181 -0.0065303181 3.2953455e-07 1.4075972e-06 1.5579247e-06 -1.9769182e-06 -0.0065303181 0 14058200 -0.006530321 -0.006530321 3.2410024e-07 1.3907803e-06 1.539395e-06 -1.9578746e-06 -0.006530321 0 14058300 -0.0065303238 -0.0065303238 3.1879576e-07 1.3743364e-06 1.5212757e-06 -1.9392249e-06 -0.0065303238 0 14058400 -0.0065303266 -0.0065303266 3.1361747e-07 1.3582547e-06 1.5035551e-06 -1.9209574e-06 -0.0065303266 0 14058500 -0.0065303294 -0.0065303294 3.0856178e-07 1.3425248e-06 1.4862215e-06 -1.9030609e-06 -0.0065303294 0 14058600 -0.0065303322 -0.0065303322 3.0362521e-07 1.3271365e-06 1.4692639e-06 -1.8855247e-06 -0.0065303322 0 14058700 -0.0065303349 -0.0065303349 2.9880443e-07 1.3120801e-06 1.4526715e-06 -1.8683383e-06 -0.0065303349 0 14058800 -0.0065303377 -0.0065303377 2.9409617e-07 1.2973462e-06 1.436434e-06 -1.8514916e-06 -0.0065303377 0 14058900 -0.0065303404 -0.0065303404 2.8949729e-07 1.2829256e-06 1.4205413e-06 -1.834975e-06 -0.0065303404 0 14059000 -0.0065303431 -0.0065303431 2.8500472e-07 1.2688095e-06 1.4049837e-06 -1.818779e-06 -0.0065303431 0 14059068 -0.006530345 -0.006530345 2.8200899e-07 1.2593801e-06 1.3945911e-06 -1.8079442e-06 -0.006530345 0 Loop time of 43.6336 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006529871188 -0.00653034493714 -0.00653034496413 Force two-norm initial, final = 4.02233e-05 5.19439e-06 Force max component initial, final = 3.85754e-05 1.02005e-06 Final line search alpha, max atom move = 1 1.02005e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.003 | 39.003 | 39.003 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1104 | 1.1104 | 1.1104 | 0.0 | 2.54 Output | 0.060653 | 0.060653 | 0.060653 | 0.0 | 0.14 Modify | 0.047467 | 0.047467 | 0.047467 | 0.0 | 0.11 Other | | 3.412 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14059068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14059068 -0.0065282663 -0.0065282663 0.0030917448 -0.0014063896 0.00013378847 0.010547835 -0.0065282663 0 14059100 -0.0065282734 -0.0065282734 3.5224637e-05 -0.00038030084 -0.00014420452 0.00063017927 -0.0065282734 0 14059200 -0.0065282808 -0.0065282808 1.921192e-06 6.2652027e-06 6.9716573e-06 -7.473284e-06 -0.0065282808 0 14059300 -0.006528288 -0.006528288 1.8744667e-06 6.5225485e-06 6.5783411e-06 -7.4774894e-06 -0.006528288 0 14059400 -0.0065282949 -0.0065282949 1.8296782e-06 6.3465097e-06 6.3991465e-06 -7.2566217e-06 -0.0065282949 0 14059500 -0.0065283016 -0.0065283016 1.7857682e-06 6.1757205e-06 6.227017e-06 -7.0454329e-06 -0.0065283016 0 14059600 -0.0065283082 -0.0065283082 1.7427494e-06 6.010867e-06 6.0608752e-06 -6.8434939e-06 -0.0065283082 0 14059700 -0.0065283145 -0.0065283145 1.7006311e-06 5.851721e-06 5.900486e-06 -6.6503139e-06 -0.0065283145 0 14059800 -0.0065283207 -0.0065283207 1.6594189e-06 5.6980617e-06 5.7456267e-06 -6.4654317e-06 -0.0065283207 0 14059900 -0.0065283267 -0.0065283267 1.6191157e-06 5.5496772e-06 5.596084e-06 -6.2884142e-06 -0.0065283267 0 14060000 -0.0065283326 -0.0065283326 1.5797215e-06 5.4063651e-06 5.4516534e-06 -6.118854e-06 -0.0065283326 0 14060100 -0.0065283384 -0.0065283384 1.5412339e-06 5.2679308e-06 5.312139e-06 -5.9563682e-06 -0.0065283384 0 14060200 -0.0065283439 -0.0065283439 1.5036484e-06 5.1341883e-06 5.1773532e-06 -5.8005963e-06 -0.0065283439 0 14060300 -0.0065283494 -0.0065283494 1.4669586e-06 5.0049589e-06 5.0471158e-06 -5.6511991e-06 -0.0065283494 0 14060400 -0.0065283548 -0.0065283548 1.4311564e-06 4.8800717e-06 4.9212545e-06 -5.5078571e-06 -0.0065283548 0 14060500 -0.00652836 -0.00652836 1.3962323e-06 4.7593624e-06 4.7996038e-06 -5.3702693e-06 -0.00652836 0 14060600 -0.0065283651 -0.0065283651 1.3621756e-06 4.6426737e-06 4.682005e-06 -5.2381519e-06 -0.0065283651 0 14060700 -0.0065283701 -0.0065283701 1.3289743e-06 4.5298546e-06 4.568306e-06 -5.1112376e-06 -0.0065283701 0 14060800 -0.0065283751 -0.0065283751 1.2966158e-06 4.4207604e-06 4.4583607e-06 -4.9892738e-06 -0.0065283751 0 14060900 -0.0065283799 -0.0065283799 1.2650863e-06 4.3152521e-06 4.3520293e-06 -4.8720223e-06 -0.0065283799 0 14061000 -0.0065283846 -0.0065283846 1.2343717e-06 4.2131964e-06 4.2491772e-06 -4.7592584e-06 -0.0065283846 0 14061100 -0.0065283893 -0.0065283893 1.2044571e-06 4.1144654e-06 4.1496755e-06 -4.6507695e-06 -0.0065283893 0 14061200 -0.0065283939 -0.0065283939 1.1753273e-06 4.0189362e-06 4.0534006e-06 -4.5463548e-06 -0.0065283939 0 14061300 -0.0065283984 -0.0065283984 1.1469666e-06 3.9264911e-06 3.9602335e-06 -4.4458246e-06 -0.0065283984 0 14061400 -0.0065284028 -0.0065284028 1.1193592e-06 3.8370168e-06 3.8700601e-06 -4.3489994e-06 -0.0065284028 0 14061500 -0.0065284071 -0.0065284071 1.0924889e-06 3.7504047e-06 3.7827711e-06 -4.2557092e-06 -0.0065284071 0 14061600 -0.0065284114 -0.0065284114 1.0663394e-06 3.6665504e-06 3.6982612e-06 -4.1657934e-06 -0.0065284114 0 14061700 -0.0065284157 -0.0065284157 1.0408945e-06 3.5853537e-06 3.6164295e-06 -4.0790996e-06 -0.0065284157 0 14061800 -0.0065284198 -0.0065284198 1.0161378e-06 3.5067184e-06 3.5371788e-06 -3.9954836e-06 -0.0065284198 0 14061900 -0.0065284239 -0.0065284239 9.9205306e-07 3.430552e-06 3.460416e-06 -3.9148088e-06 -0.0065284239 0 14062000 -0.006528428 -0.006528428 9.6862391e-07 3.3567656e-06 3.3860515e-06 -3.8369454e-06 -0.006528428 0 14062100 -0.006528432 -0.006528432 9.4583423e-07 3.2852739e-06 3.3139994e-06 -3.7617706e-06 -0.006528432 0 14062200 -0.0065284359 -0.0065284359 9.2366801e-07 3.2159947e-06 3.244177e-06 -3.6891677e-06 -0.0065284359 0 14062300 -0.0065284398 -0.0065284398 9.0210938e-07 3.1488494e-06 3.1765046e-06 -3.6190258e-06 -0.0065284398 0 14062400 -0.0065284437 -0.0065284437 8.8114268e-07 3.083762e-06 3.1109061e-06 -3.55124e-06 -0.0065284437 0 14062500 -0.0065284475 -0.0065284475 8.6075244e-07 3.0206597e-06 3.0473079e-06 -3.4857103e-06 -0.0065284475 0 14062600 -0.0065284513 -0.0065284513 8.4092341e-07 2.9594724e-06 2.9856395e-06 -3.4223417e-06 -0.0065284513 0 14062700 -0.006528455 -0.006528455 8.2164062e-07 2.9001328e-06 2.925833e-06 -3.3610439e-06 -0.006528455 0 14062800 -0.0065284587 -0.0065284587 8.0288932e-07 2.8425762e-06 2.867823e-06 -3.3017312e-06 -0.0065284587 0 14062900 -0.0065284623 -0.0065284623 7.8465504e-07 2.7867401e-06 2.8115469e-06 -3.2443218e-06 -0.0065284623 0 14063000 -0.0065284659 -0.0065284659 7.6692358e-07 2.7325647e-06 2.7569441e-06 -3.1887381e-06 -0.0065284659 0 14063100 -0.0065284695 -0.0065284695 7.4968106e-07 2.6799923e-06 2.7039567e-06 -3.1349059e-06 -0.0065284695 0 14063200 -0.006528473 -0.006528473 7.3291382e-07 2.6289675e-06 2.6525288e-06 -3.0827548e-06 -0.006528473 0 14063300 -0.0065284765 -0.0065284765 7.1660857e-07 2.5794368e-06 2.6026065e-06 -3.0322176e-06 -0.0065284765 0 14063400 -0.00652848 -0.00652848 7.0075227e-07 2.531349e-06 2.5541381e-06 -2.9832303e-06 -0.00652848 0 14063500 -0.0065284834 -0.0065284834 6.8533218e-07 2.4846547e-06 2.5070738e-06 -2.9357319e-06 -0.0065284834 0 14063600 -0.0065284868 -0.0065284868 6.7033589e-07 2.4393061e-06 2.4613657e-06 -2.8896642e-06 -0.0065284868 0 14063700 -0.0065284902 -0.0065284902 6.5575125e-07 2.3952576e-06 2.4169676e-06 -2.8449715e-06 -0.0065284902 0 14063800 -0.0065284935 -0.0065284935 6.4156645e-07 2.3524651e-06 2.3738352e-06 -2.8016009e-06 -0.0065284935 0 14063900 -0.0065284968 -0.0065284968 6.2776994e-07 2.3108862e-06 2.3319256e-06 -2.7595019e-06 -0.0065284968 0 14064000 -0.0065285001 -0.0065285001 6.143505e-07 2.2704799e-06 2.2911976e-06 -2.718626e-06 -0.0065285001 0 14064100 -0.0065285034 -0.0065285034 6.0129716e-07 2.2312069e-06 2.2516117e-06 -2.6789271e-06 -0.0065285034 0 14064200 -0.0065285066 -0.0065285066 5.8859929e-07 2.1930293e-06 2.2131296e-06 -2.640361e-06 -0.0065285066 0 14064300 -0.0065285098 -0.0065285098 5.7624649e-07 2.1559106e-06 2.1757145e-06 -2.6028857e-06 -0.0065285098 0 14064400 -0.006528513 -0.006528513 5.6422868e-07 2.1198156e-06 2.1393311e-06 -2.5664606e-06 -0.006528513 0 14064500 -0.0065285161 -0.0065285161 5.5253606e-07 2.0847105e-06 2.1039451e-06 -2.5310474e-06 -0.0065285161 0 14064600 -0.0065285193 -0.0065285193 5.4115906e-07 2.0505626e-06 2.0695236e-06 -2.496609e-06 -0.0065285193 0 14064700 -0.0065285224 -0.0065285224 5.3008842e-07 2.0173404e-06 2.036035e-06 -2.4631102e-06 -0.0065285224 0 14064800 -0.0065285255 -0.0065285255 5.1931512e-07 1.9850136e-06 2.0034488e-06 -2.4305171e-06 -0.0065285255 0 14064900 -0.0065285285 -0.0065285285 5.0883039e-07 1.9535531e-06 1.9717354e-06 -2.3987973e-06 -0.0065285285 0 14065000 -0.0065285316 -0.0065285316 4.9862575e-07 1.9229306e-06 1.9408665e-06 -2.3679199e-06 -0.0065285316 0 14065100 -0.0065285346 -0.0065285346 4.8869293e-07 1.893119e-06 1.9108148e-06 -2.337855e-06 -0.0065285346 0 14065200 -0.0065285376 -0.0065285376 4.7902388e-07 1.8640921e-06 1.8815538e-06 -2.3085743e-06 -0.0065285376 0 14065300 -0.0065285406 -0.0065285406 4.6961085e-07 1.8358248e-06 1.8530582e-06 -2.2800504e-06 -0.0065285406 0 14065400 -0.0065285435 -0.0065285435 4.6044627e-07 1.8082925e-06 1.8253034e-06 -2.2522571e-06 -0.0065285435 0 14065500 -0.0065285465 -0.0065285465 4.515228e-07 1.781472e-06 1.7982658e-06 -2.2251694e-06 -0.0065285465 0 14065600 -0.0065285494 -0.0065285494 4.4283334e-07 1.7553405e-06 1.7719226e-06 -2.1987631e-06 -0.0065285494 0 14065700 -0.0065285523 -0.0065285523 4.3437096e-07 1.7298763e-06 1.7462517e-06 -2.173015e-06 -0.0065285523 0 14065800 -0.0065285552 -0.0065285552 4.2612898e-07 1.7050581e-06 1.721232e-06 -2.1479031e-06 -0.0065285552 0 14065900 -0.0065285581 -0.0065285581 4.1810091e-07 1.6808659e-06 1.6968429e-06 -2.123406e-06 -0.0065285581 0 14066000 -0.0065285609 -0.0065285609 4.1028045e-07 1.6572798e-06 1.6730648e-06 -2.0995033e-06 -0.0065285609 0 14066100 -0.0065285637 -0.0065285637 4.0266147e-07 1.6342811e-06 1.6498785e-06 -2.0761752e-06 -0.0065285637 0 14066200 -0.0065285665 -0.0065285665 3.9523807e-07 1.6118514e-06 1.6272657e-06 -2.0534029e-06 -0.0065285665 0 14066300 -0.0065285693 -0.0065285693 3.880045e-07 1.5899731e-06 1.6052086e-06 -2.0311683e-06 -0.0065285693 0 14066400 -0.0065285721 -0.0065285721 3.8095519e-07 1.5686293e-06 1.5836901e-06 -2.0094539e-06 -0.0065285721 0 14066500 -0.0065285749 -0.0065285749 3.7408474e-07 1.5478035e-06 1.5626936e-06 -1.9882428e-06 -0.0065285749 0 14066600 -0.0065285776 -0.0065285776 3.6738794e-07 1.5274798e-06 1.5422031e-06 -1.9675191e-06 -0.0065285776 0 14066700 -0.0065285804 -0.0065285804 3.6085969e-07 1.5076429e-06 1.5222033e-06 -1.9472672e-06 -0.0065285804 0 14066800 -0.0065285831 -0.0065285831 3.5449509e-07 1.4882782e-06 1.5026792e-06 -1.9274721e-06 -0.0065285831 0 14066900 -0.0065285858 -0.0065285858 3.4828937e-07 1.4693711e-06 1.4836164e-06 -1.9081194e-06 -0.0065285858 0 14067000 -0.0065285885 -0.0065285885 3.4223791e-07 1.4509081e-06 1.4650011e-06 -1.8891955e-06 -0.0065285885 0 14067100 -0.0065285912 -0.0065285912 3.3633625e-07 1.4328758e-06 1.4468198e-06 -1.8706869e-06 -0.0065285912 0 14067200 -0.0065285938 -0.0065285938 3.3058004e-07 1.4152613e-06 1.4290596e-06 -1.8525807e-06 -0.0065285938 0 14067300 -0.0065285965 -0.0065285965 3.2496507e-07 1.3980521e-06 1.4117079e-06 -1.8348648e-06 -0.0065285965 0 14067400 -0.0065285991 -0.0065285991 3.1948729e-07 1.3812363e-06 1.3947527e-06 -1.8175272e-06 -0.0065285991 0 14067500 -0.0065286017 -0.0065286017 3.1414273e-07 1.3648023e-06 1.3781822e-06 -1.8005563e-06 -0.0065286017 0 14067600 -0.0065286043 -0.0065286043 3.0892758e-07 1.3487389e-06 1.3619851e-06 -1.7839413e-06 -0.0065286043 0 14067700 -0.0065286069 -0.0065286069 3.0383812e-07 1.3330351e-06 1.3461506e-06 -1.7676714e-06 -0.0065286069 0 14067800 -0.0065286095 -0.0065286095 2.9887078e-07 1.3176806e-06 1.3306681e-06 -1.7517363e-06 -0.0065286095 0 14067900 -0.006528612 -0.006528612 2.9402204e-07 1.3026652e-06 1.3155272e-06 -1.7361263e-06 -0.006528612 0 14068000 -0.0065286146 -0.0065286146 2.8928857e-07 1.287979e-06 1.3007183e-06 -1.7208317e-06 -0.0065286146 0 14068100 -0.0065286171 -0.0065286171 2.8466707e-07 1.2736128e-06 1.2862317e-06 -1.7058433e-06 -0.0065286171 0 14068200 -0.0065286196 -0.0065286196 2.8015438e-07 1.2595571e-06 1.2720583e-06 -1.6911523e-06 -0.0065286196 0 14068300 -0.0065286222 -0.0065286222 2.7574743e-07 1.2458033e-06 1.258189e-06 -1.67675e-06 -0.0065286222 0 14068400 -0.0065286247 -0.0065286247 2.7144326e-07 1.2323428e-06 1.2446153e-06 -1.6626283e-06 -0.0065286247 0 14068500 -0.0065286271 -0.0065286271 2.6723896e-07 1.2191672e-06 1.2313288e-06 -1.6487791e-06 -0.0065286271 0 14068600 -0.0065286296 -0.0065286296 2.6313174e-07 1.2062685e-06 1.2183214e-06 -1.6351947e-06 -0.0065286296 0 14068700 -0.0065286321 -0.0065286321 2.5911891e-07 1.1936391e-06 1.2055853e-06 -1.6218677e-06 -0.0065286321 0 14068800 -0.0065286345 -0.0065286345 2.5519781e-07 1.1812713e-06 1.193113e-06 -1.6087908e-06 -0.0065286345 0 14068900 -0.006528637 -0.006528637 2.5136593e-07 1.169158e-06 1.1808971e-06 -1.5959572e-06 -0.006528637 0 14069000 -0.0065286394 -0.0065286394 2.4762077e-07 1.157292e-06 1.1689305e-06 -1.5833602e-06 -0.0065286394 0 14069068 -0.006528641 -0.006528641 2.4512239e-07 1.149361e-06 1.1609322e-06 -1.574926e-06 -0.006528641 0 Loop time of 43.841 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652826631303 -0.00652864102487 -0.00652864104903 Force two-norm initial, final = 2.9539e-05 4.91479e-06 Force max component initial, final = 2.79523e-05 9.17635e-07 Final line search alpha, max atom move = 1 9.17635e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0474 | 1.0474 | 1.0474 | 0.0 | 2.39 Output | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 0.01 Modify | 0.031196 | 0.031196 | 0.031196 | 0.0 | 0.07 Other | | 3.063 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14069068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14069068 -0.0065271209 -0.0065271209 0.0022832173 -0.00068688191 0.00023287653 0.0073036574 -0.0065271209 0 14069100 -0.0065271246 -0.0065271246 2.5978794e-05 -0.00024447603 -0.00010450311 0.00042691553 -0.0065271246 0 14069200 -0.0065271295 -0.0065271295 1.4888149e-06 4.7038145e-06 4.8529119e-06 -5.0902815e-06 -0.0065271295 0 14069300 -0.0065271342 -0.0065271342 1.451333e-06 4.8471992e-06 4.6177367e-06 -5.1109368e-06 -0.0065271342 0 14069400 -0.0065271388 -0.0065271388 1.4154246e-06 4.7246589e-06 4.5000692e-06 -4.9784543e-06 -0.0065271388 0 14069500 -0.0065271433 -0.0065271433 1.3804027e-06 4.6056938e-06 4.3868216e-06 -4.8513072e-06 -0.0065271433 0 14069600 -0.0065271478 -0.0065271478 1.3462561e-06 4.4907032e-06 4.277355e-06 -4.72929e-06 -0.0065271478 0 14069700 -0.0065271521 -0.0065271521 1.3129724e-06 4.3795404e-06 4.1715274e-06 -4.6121505e-06 -0.0065271521 0 14069800 -0.0065271563 -0.0065271563 1.2805387e-06 4.2720629e-06 4.0692037e-06 -4.4996506e-06 -0.0065271563 0 14069900 -0.0065271605 -0.0065271605 1.2489409e-06 4.1681341e-06 3.9702543e-06 -4.3915656e-06 -0.0065271605 0 14070000 -0.0065271646 -0.0065271646 1.2181647e-06 4.0676228e-06 3.8745547e-06 -4.2876834e-06 -0.0065271646 0 14070100 -0.0065271686 -0.0065271686 1.188195e-06 3.9704031e-06 3.7819856e-06 -4.1878037e-06 -0.0065271686 0 14070200 -0.0065271725 -0.0065271725 1.1590163e-06 3.8763541e-06 3.6924319e-06 -4.0917373e-06 -0.0065271725 0 14070300 -0.0065271764 -0.0065271764 1.1306127e-06 3.7853596e-06 3.6057836e-06 -3.9993052e-06 -0.0065271764 0 14070400 -0.0065271802 -0.0065271802 1.1029682e-06 3.6973081e-06 3.5219347e-06 -3.9103382e-06 -0.0065271802 0 14070500 -0.0065271839 -0.0065271839 1.0760665e-06 3.6120923e-06 3.4407834e-06 -3.8246763e-06 -0.0065271839 0 14070600 -0.0065271876 -0.0065271876 1.0498911e-06 3.5296093e-06 3.3622321e-06 -3.742168e-06 -0.0065271876 0 14070700 -0.0065271913 -0.0065271913 1.0244257e-06 3.4497603e-06 3.2861866e-06 -3.66267e-06 -0.0065271913 0 14070800 -0.0065271949 -0.0065271949 9.9965356e-07 3.3724501e-06 3.2125568e-06 -3.5860462e-06 -0.0065271949 0 14070900 -0.0065271984 -0.0065271984 9.7555836e-07 3.2975873e-06 3.1412558e-06 -3.5121681e-06 -0.0065271984 0 14071000 -0.0065272019 -0.0065272019 9.5212366e-07 3.2250842e-06 3.0722003e-06 -3.4409136e-06 -0.0065272019 0 14071100 -0.0065272053 -0.0065272053 9.2933315e-07 3.1548564e-06 3.00531e-06 -3.372167e-06 -0.0065272053 0 14071200 -0.0065272087 -0.0065272087 9.0717068e-07 3.0868227e-06 2.9405079e-06 -3.3058185e-06 -0.0065272087 0 14071300 -0.0065272121 -0.0065272121 8.8562025e-07 3.020905e-06 2.8777197e-06 -3.2417639e-06 -0.0065272121 0 14071400 -0.0065272154 -0.0065272154 8.6466604e-07 2.9570284e-06 2.8168741e-06 -3.1799044e-06 -0.0065272154 0 14071500 -0.0065272187 -0.0065272187 8.4429246e-07 2.8951207e-06 2.7579027e-06 -3.120146e-06 -0.0065272187 0 14071600 -0.0065272219 -0.0065272219 8.2448415e-07 2.8351125e-06 2.7007393e-06 -3.0623994e-06 -0.0065272219 0 14071700 -0.0065272252 -0.0065272252 8.05226e-07 2.7769371e-06 2.6453207e-06 -3.0065798e-06 -0.0065272252 0 14071800 -0.0065272283 -0.0065272283 7.8650313e-07 2.7205303e-06 2.5915857e-06 -2.9526066e-06 -0.0065272283 0 14071900 -0.0065272315 -0.0065272315 7.6830094e-07 2.6658302e-06 2.5394755e-06 -2.9004029e-06 -0.0065272315 0 14072000 -0.0065272346 -0.0065272346 7.5060514e-07 2.6127776e-06 2.4889337e-06 -2.8498959e-06 -0.0065272346 0 14072100 -0.0065272377 -0.0065272377 7.334017e-07 2.561315e-06 2.4399059e-06 -2.8010159e-06 -0.0065272377 0 14072200 -0.0065272407 -0.0065272407 7.1667686e-07 2.5113876e-06 2.3923398e-06 -2.7536968e-06 -0.0065272407 0 14072300 -0.0065272438 -0.0065272438 7.0041719e-07 2.4629424e-06 2.3461849e-06 -2.7078757e-06 -0.0065272438 0 14072400 -0.0065272468 -0.0065272468 6.8460956e-07 2.4159283e-06 2.3013927e-06 -2.6634924e-06 -0.0065272468 0 14072500 -0.0065272497 -0.0065272497 6.6924111e-07 2.3702963e-06 2.2579167e-06 -2.6204896e-06 -0.0065272497 0 14072600 -0.0065272527 -0.0065272527 6.5429931e-07 2.3259991e-06 2.2157117e-06 -2.5788129e-06 -0.0065272527 0 14072700 -0.0065272556 -0.0065272556 6.3977191e-07 2.2829913e-06 2.1747345e-06 -2.53841e-06 -0.0065272556 0 14072800 -0.0065272585 -0.0065272585 6.2564699e-07 2.2412289e-06 2.1349435e-06 -2.4992314e-06 -0.0065272585 0 14072900 -0.0065272614 -0.0065272614 6.1191289e-07 2.2006699e-06 2.0962985e-06 -2.4612297e-06 -0.0065272614 0 14073000 -0.0065272642 -0.0065272642 5.9855828e-07 2.1612735e-06 2.0587607e-06 -2.4243595e-06 -0.0065272642 0 14073100 -0.006527267 -0.006527267 5.8557212e-07 2.1230008e-06 2.0222931e-06 -2.3885776e-06 -0.006527267 0 14073200 -0.0065272699 -0.0065272699 5.7294362e-07 2.0858138e-06 1.9868597e-06 -2.3538427e-06 -0.0065272699 0 14073300 -0.0065272726 -0.0065272726 5.6066234e-07 2.0496764e-06 1.9524259e-06 -2.3201153e-06 -0.0065272726 0 14073400 -0.0065272754 -0.0065272754 5.4871808e-07 2.0145535e-06 1.9189584e-06 -2.2873577e-06 -0.0065272754 0 14073500 -0.0065272782 -0.0065272782 5.3710092e-07 1.9804114e-06 1.8864252e-06 -2.2555338e-06 -0.0065272782 0 14073600 -0.0065272809 -0.0065272809 5.2580124e-07 1.9472177e-06 1.8547952e-06 -2.2246092e-06 -0.0065272809 0 14073700 -0.0065272836 -0.0065272836 5.1480966e-07 1.9149409e-06 1.8240388e-06 -2.1945507e-06 -0.0065272836 0 14073800 -0.0065272863 -0.0065272863 5.0411707e-07 1.8835509e-06 1.7941271e-06 -2.1653268e-06 -0.0065272863 0 14073900 -0.006527289 -0.006527289 4.9371465e-07 1.8530186e-06 1.7650324e-06 -2.1369071e-06 -0.006527289 0 14074000 -0.0065272916 -0.0065272916 4.8359378e-07 1.8233161e-06 1.7367281e-06 -2.1092629e-06 -0.0065272916 0 14074100 -0.0065272943 -0.0065272943 4.7374613e-07 1.7944161e-06 1.7091885e-06 -2.0823662e-06 -0.0065272943 0 14074200 -0.0065272969 -0.0065272969 4.6416359e-07 1.7662927e-06 1.6823886e-06 -2.0561905e-06 -0.0065272969 0 14074300 -0.0065272995 -0.0065272995 4.5483831e-07 1.7389206e-06 1.6563046e-06 -2.0307103e-06 -0.0065272995 0 14074400 -0.0065273021 -0.0065273021 4.4576263e-07 1.7122758e-06 1.6309133e-06 -2.0059012e-06 -0.0065273021 0 14074500 -0.0065273047 -0.0065273047 4.3692915e-07 1.6863347e-06 1.6061926e-06 -1.9817398e-06 -0.0065273047 0 14074600 -0.0065273072 -0.0065273072 4.2833069e-07 1.6610749e-06 1.5821208e-06 -1.9582036e-06 -0.0065273072 0 14074700 -0.0065273098 -0.0065273098 4.1996027e-07 1.6364745e-06 1.5586774e-06 -1.935271e-06 -0.0065273098 0 14074800 -0.0065273123 -0.0065273123 4.1181113e-07 1.6125126e-06 1.5358423e-06 -1.9129214e-06 -0.0065273123 0 14074900 -0.0065273148 -0.0065273148 4.038767e-07 1.5891689e-06 1.5135962e-06 -1.891135e-06 -0.0065273148 0 14075000 -0.0065273173 -0.0065273173 3.961506e-07 1.5664239e-06 1.4919205e-06 -1.8698926e-06 -0.0065273173 0 14075100 -0.0065273198 -0.0065273198 3.886267e-07 1.5442587e-06 1.4707973e-06 -1.8491759e-06 -0.0065273198 0 14075200 -0.0065273223 -0.0065273223 3.8129897e-07 1.5226551e-06 1.4502093e-06 -1.8289675e-06 -0.0065273223 0 14075300 -0.0065273248 -0.0065273248 3.7416163e-07 1.5015956e-06 1.4301396e-06 -1.8092503e-06 -0.0065273248 0 14075400 -0.0065273272 -0.0065273272 3.6720906e-07 1.4810632e-06 1.4105722e-06 -1.7900082e-06 -0.0065273272 0 14075500 -0.0065273297 -0.0065273297 3.6043579e-07 1.4610415e-06 1.3914915e-06 -1.7712256e-06 -0.0065273297 0 14075600 -0.0065273321 -0.0065273321 3.5383655e-07 1.4415148e-06 1.3728823e-06 -1.7528875e-06 -0.0065273321 0 14075700 -0.0065273345 -0.0065273345 3.474062e-07 1.4224677e-06 1.3547303e-06 -1.7349794e-06 -0.0065273345 0 14075800 -0.0065273369 -0.0065273369 3.4113979e-07 1.4038856e-06 1.3370213e-06 -1.7174876e-06 -0.0065273369 0 14075900 -0.0065273393 -0.0065273393 3.3503251e-07 1.3857543e-06 1.3197418e-06 -1.7003986e-06 -0.0065273393 0 14076000 -0.0065273417 -0.0065273417 3.2907967e-07 1.3680599e-06 1.3028787e-06 -1.6836996e-06 -0.0065273417 0 14076100 -0.006527344 -0.006527344 3.2327678e-07 1.3507892e-06 1.2864195e-06 -1.6673783e-06 -0.006527344 0 14076200 -0.0065273464 -0.0065273464 3.1761944e-07 1.3339294e-06 1.2703517e-06 -1.6514228e-06 -0.0065273464 0 14076300 -0.0065273487 -0.0065273487 3.121034e-07 1.3174681e-06 1.2546637e-06 -1.6358216e-06 -0.0065273487 0 14076400 -0.0065273511 -0.0065273511 3.0672457e-07 1.3013933e-06 1.2393441e-06 -1.6205637e-06 -0.0065273511 0 14076500 -0.0065273534 -0.0065273534 3.0147894e-07 1.2856935e-06 1.2243818e-06 -1.6056386e-06 -0.0065273534 0 14076600 -0.0065273557 -0.0065273557 2.9636266e-07 1.2703576e-06 1.2097663e-06 -1.5910359e-06 -0.0065273557 0 14076700 -0.006527358 -0.006527358 2.9137199e-07 1.2553746e-06 1.1954871e-06 -1.5767458e-06 -0.006527358 0 14076800 -0.0065273603 -0.0065273603 2.8650329e-07 1.2407342e-06 1.1815344e-06 -1.5627588e-06 -0.0065273603 0 14076900 -0.0065273626 -0.0065273626 2.8175306e-07 1.2264263e-06 1.1678986e-06 -1.5490658e-06 -0.0065273626 0 14077000 -0.0065273648 -0.0065273648 2.7711788e-07 1.2124411e-06 1.1545704e-06 -1.5356579e-06 -0.0065273648 0 14077100 -0.0065273671 -0.0065273671 2.7259446e-07 1.1987693e-06 1.1415407e-06 -1.5225267e-06 -0.0065273671 0 14077200 -0.0065273693 -0.0065273693 2.681796e-07 1.1854016e-06 1.128801e-06 -1.5096638e-06 -0.0065273693 0 14077300 -0.0065273716 -0.0065273716 2.638702e-07 1.1723293e-06 1.1163428e-06 -1.4970615e-06 -0.0065273716 0 14077400 -0.0065273738 -0.0065273738 2.5966326e-07 1.1595439e-06 1.104158e-06 -1.4847121e-06 -0.0065273738 0 14077500 -0.006527376 -0.006527376 2.5555587e-07 1.1470371e-06 1.0922387e-06 -1.4726082e-06 -0.006527376 0 14077600 -0.0065273782 -0.0065273782 2.5154521e-07 1.1348009e-06 1.0805773e-06 -1.4607426e-06 -0.0065273782 0 14077700 -0.0065273804 -0.0065273804 2.4762854e-07 1.1228276e-06 1.0691666e-06 -1.4491086e-06 -0.0065273804 0 14077800 -0.0065273826 -0.0065273826 2.4380323e-07 1.1111098e-06 1.0579993e-06 -1.4376994e-06 -0.0065273826 0 14077900 -0.0065273848 -0.0065273848 2.400667e-07 1.0996403e-06 1.0470686e-06 -1.4265088e-06 -0.0065273848 0 14078000 -0.006527387 -0.006527387 2.3641646e-07 1.088412e-06 1.0363679e-06 -1.4155305e-06 -0.006527387 0 14078100 -0.0065273891 -0.0065273891 2.328501e-07 1.0774182e-06 1.0258907e-06 -1.4047586e-06 -0.0065273891 0 14078200 -0.0065273913 -0.0065273913 2.293653e-07 1.0666524e-06 1.0156307e-06 -1.3941872e-06 -0.0065273913 0 14078300 -0.0065273934 -0.0065273934 2.2595977e-07 1.0561082e-06 1.005582e-06 -1.3838109e-06 -0.0065273934 0 14078400 -0.0065273956 -0.0065273956 2.2263132e-07 1.0457795e-06 9.9573866e-07 -1.3736241e-06 -0.0065273956 0 14078500 -0.0065273977 -0.0065273977 2.1937785e-07 1.0356603e-06 9.8609507e-07 -1.3636218e-06 -0.0065273977 0 14078600 -0.0065273998 -0.0065273998 2.1619727e-07 1.025745e-06 9.7664576e-07 -1.353799e-06 -0.0065273998 0 14078700 -0.0065274019 -0.0065274019 2.1308758e-07 1.0160279e-06 9.6738541e-07 -1.3441506e-06 -0.0065274019 0 14078800 -0.006527404 -0.006527404 2.1004684e-07 1.0065037e-06 9.5830889e-07 -1.3346721e-06 -0.006527404 0 14078900 -0.0065274061 -0.0065274061 2.0707319e-07 9.9716715e-07 9.4941124e-07 -1.3253588e-06 -0.0065274061 0 14079000 -0.0065274082 -0.0065274082 2.0416479e-07 9.880132e-07 9.4068763e-07 -1.3162064e-06 -0.0065274082 0 14079068 -0.0065274096 -0.0065274096 2.0222346e-07 9.8189032e-07 9.3485262e-07 -1.3100725e-06 -0.0065274096 0 Loop time of 43.8207 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652712086095 -0.0065274096024 -0.00652740962316 Force two-norm initial, final = 2.07001e-05 4.55604e-06 Force max component initial, final = 1.93598e-05 8.31275e-07 Final line search alpha, max atom move = 1 8.31275e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.898 | 39.898 | 39.898 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87711 | 0.87711 | 0.87711 | 0.0 | 2.00 Output | 0.0034347 | 0.0034347 | 0.0034347 | 0.0 | 0.01 Modify | 0.031197 | 0.031197 | 0.031197 | 0.0 | 0.07 Other | | 3.011 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14079068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14079068 -0.006526644 -0.006526644 0.0011611321 -0.00053691252 6.9388723e-05 0.0039509201 -0.006526644 0 14079100 -0.0065266456 -0.0065266456 1.3450816e-05 -0.00014398648 -5.2159367e-05 0.00023649829 -0.0065266456 0 14079200 -0.0065266486 -0.0065266486 9.2754856e-07 2.8657381e-06 2.8849682e-06 -2.9680606e-06 -0.0065266486 0 14079300 -0.0065266514 -0.0065266514 9.0428058e-07 2.9666391e-06 2.7390432e-06 -2.9928406e-06 -0.0065266514 0 14079400 -0.0065266543 -0.0065266543 8.8200518e-07 2.9001113e-06 2.6769513e-06 -2.931047e-06 -0.0065266543 0 14079500 -0.0065266571 -0.0065266571 8.6035066e-07 2.8353446e-06 2.6171444e-06 -2.871437e-06 -0.0065266571 0 14079600 -0.0065266599 -0.0065266599 8.393012e-07 2.7726244e-06 2.5592268e-06 -2.8139475e-06 -0.0065266599 0 14079700 -0.0065266627 -0.0065266627 8.1884128e-07 2.7118789e-06 2.5031306e-06 -2.7584857e-06 -0.0065266627 0 14079800 -0.0065266654 -0.0065266654 7.9895558e-07 2.6530386e-06 2.4487918e-06 -2.7049636e-06 -0.0065266654 0 14079900 -0.0065266681 -0.0065266681 7.7962895e-07 2.596036e-06 2.3961484e-06 -2.6532975e-06 -0.0065266681 0 14080000 -0.0065266707 -0.0065266707 7.6084653e-07 2.5408066e-06 2.3451408e-06 -2.6034078e-06 -0.0065266707 0 14080100 -0.0065266734 -0.0065266734 7.4259364e-07 2.4872881e-06 2.2957119e-06 -2.5552191e-06 -0.0065266734 0 14080200 -0.006526676 -0.006526676 7.2485589e-07 2.4354207e-06 2.2478065e-06 -2.5086596e-06 -0.006526676 0 14080300 -0.0065266786 -0.0065266786 7.0761913e-07 2.3851468e-06 2.2013714e-06 -2.4636609e-06 -0.0065266786 0 14080400 -0.0065266811 -0.0065266811 6.908695e-07 2.3364109e-06 2.1563557e-06 -2.420158e-06 -0.0065266811 0 14080500 -0.0065266837 -0.0065266837 6.7459342e-07 2.2891595e-06 2.1127101e-06 -2.3780893e-06 -0.0065266837 0 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-0.0065267079 -0.0065267079 5.3509439e-07 1.8878756e-06 1.7420056e-06 -2.0245981e-06 -0.0065267079 0 14081600 -0.0065267103 -0.0065267103 5.2321314e-07 1.853947e-06 1.7106592e-06 -1.9949668e-06 -0.0065267103 0 14081700 -0.0065267126 -0.0065267126 5.1166493e-07 1.820997e-06 1.6802166e-06 -1.9662188e-06 -0.0065267126 0 14081800 -0.0065267149 -0.0065267149 5.004399e-07 1.7889929e-06 1.6506475e-06 -1.9383207e-06 -0.0065267149 0 14081900 -0.0065267172 -0.0065267172 4.8952845e-07 1.757903e-06 1.6219227e-06 -1.9112403e-06 -0.0065267172 0 14082000 -0.0065267195 -0.0065267195 4.7892127e-07 1.7276969e-06 1.5940141e-06 -1.8849472e-06 -0.0065267195 0 14082100 -0.0065267217 -0.0065267217 4.6860928e-07 1.6983452e-06 1.5668947e-06 -1.859412e-06 -0.0065267217 0 14082200 -0.006526724 -0.006526724 4.585837e-07 1.6698196e-06 1.5405382e-06 -1.8346067e-06 -0.006526724 0 14082300 -0.0065267262 -0.0065267262 4.4883595e-07 1.6420927e-06 1.5149195e-06 -1.8105044e-06 -0.0065267262 0 14082400 -0.0065267284 -0.0065267284 4.3935772e-07 1.6151383e-06 1.4900143e-06 -1.7870794e-06 -0.0065267284 0 14082500 -0.0065267306 -0.0065267306 4.3014096e-07 1.588931e-06 1.4657992e-06 -1.7643072e-06 -0.0065267306 0 14082600 -0.0065267328 -0.0065267328 4.2117781e-07 1.5634462e-06 1.4422515e-06 -1.7421643e-06 -0.0065267328 0 14082700 -0.006526735 -0.006526735 4.1246068e-07 1.5386604e-06 1.4193495e-06 -1.7206279e-06 -0.006526735 0 14082800 -0.0065267372 -0.0065267372 4.0398218e-07 1.5145508e-06 1.3970722e-06 -1.6996765e-06 -0.0065267372 0 14082900 -0.0065267393 -0.0065267393 3.9573514e-07 1.4910955e-06 1.3753994e-06 -1.6792894e-06 -0.0065267393 0 14083000 -0.0065267415 -0.0065267415 3.8771261e-07 1.4682732e-06 1.3543113e-06 -1.6594467e-06 -0.0065267415 0 14083100 -0.0065267436 -0.0065267436 3.7990787e-07 1.4460635e-06 1.3337893e-06 -1.6401292e-06 -0.0065267436 0 14083200 -0.0065267457 -0.0065267457 3.7231435e-07 1.4244468e-06 1.313815e-06 -1.6213187e-06 -0.0065267457 0 14083300 -0.0065267479 -0.0065267479 3.6492574e-07 1.4034039e-06 1.2943709e-06 -1.6029977e-06 -0.0065267479 0 14083400 -0.00652675 -0.00652675 3.5773585e-07 1.3829166e-06 1.2754401e-06 -1.5851492e-06 -0.00652675 0 14083500 -0.0065267521 -0.0065267521 3.5073875e-07 1.3629671e-06 1.2570062e-06 -1.5677571e-06 -0.0065267521 0 14083600 -0.0065267542 -0.0065267542 3.4392864e-07 1.3435383e-06 1.2390535e-06 -1.5508059e-06 -0.0065267542 0 14083700 -0.0065267562 -0.0065267562 3.3729993e-07 1.3246137e-06 1.2215667e-06 -1.5342806e-06 -0.0065267562 0 14083800 -0.0065267583 -0.0065267583 3.3084718e-07 1.3061775e-06 1.204531e-06 -1.5181669e-06 -0.0065267583 0 14083900 -0.0065267604 -0.0065267604 3.2456513e-07 1.2882141e-06 1.1879323e-06 -1.5024511e-06 -0.0065267604 0 14084000 -0.0065267624 -0.0065267624 3.1844866e-07 1.2707088e-06 1.1717569e-06 -1.4871198e-06 -0.0065267624 0 14084100 -0.0065267644 -0.0065267644 3.1249284e-07 1.2536473e-06 1.1559916e-06 -1.4721604e-06 -0.0065267644 0 14084200 -0.0065267665 -0.0065267665 3.0669287e-07 1.2370157e-06 1.1406235e-06 -1.4575606e-06 -0.0065267665 0 14084300 -0.0065267685 -0.0065267685 3.0104411e-07 1.2208007e-06 1.1256404e-06 -1.4433087e-06 -0.0065267685 0 14084400 -0.0065267705 -0.0065267705 2.9554207e-07 1.2049893e-06 1.1110303e-06 -1.4293934e-06 -0.0065267705 0 14084500 -0.0065267725 -0.0065267725 2.9018236e-07 1.1895691e-06 1.0967817e-06 -1.4158037e-06 -0.0065267725 0 14084600 -0.0065267745 -0.0065267745 2.8496078e-07 1.174528e-06 1.0828835e-06 -1.4025292e-06 -0.0065267745 0 14084700 -0.0065267765 -0.0065267765 2.7987323e-07 1.1598545e-06 1.0693249e-06 -1.3895597e-06 -0.0065267765 0 14084800 -0.0065267785 -0.0065267785 2.7491575e-07 1.1455373e-06 1.0560957e-06 -1.3768857e-06 -0.0065267785 0 14084900 -0.0065267805 -0.0065267805 2.7008449e-07 1.1315655e-06 1.0431856e-06 -1.3644977e-06 -0.0065267805 0 14085000 -0.0065267824 -0.0065267824 2.6537573e-07 1.1179287e-06 1.0305852e-06 -1.3523867e-06 -0.0065267824 0 14085100 -0.0065267844 -0.0065267844 2.6078586e-07 1.1046168e-06 1.018285e-06 -1.3405441e-06 -0.0065267844 0 14085200 -0.0065267863 -0.0065267863 2.563114e-07 1.0916198e-06 1.0062759e-06 -1.3289616e-06 -0.0065267863 0 14085300 -0.0065267883 -0.0065267883 2.5194895e-07 1.0789285e-06 9.945493e-07 -1.317631e-06 -0.0065267883 0 14085400 -0.0065267902 -0.0065267902 2.4769525e-07 1.0665337e-06 9.8309668e-07 -1.3065446e-06 -0.0065267902 0 14085500 -0.0065267921 -0.0065267921 2.435471e-07 1.0544264e-06 9.7190987e-07 -1.295695e-06 -0.0065267921 0 14085600 -0.006526794 -0.006526794 2.3950145e-07 1.0425983e-06 9.6098101e-07 -1.2850749e-06 -0.006526794 0 14085700 -0.006526796 -0.006526796 2.3555531e-07 1.0310409e-06 9.5030245e-07 -1.2746775e-06 -0.006526796 0 14085800 -0.0065267979 -0.0065267979 2.3170578e-07 1.0197464e-06 9.3986681e-07 -1.2644959e-06 -0.0065267979 0 14085900 -0.0065267998 -0.0065267998 2.2795009e-07 1.008707e-06 9.2966698e-07 -1.2545237e-06 -0.0065267998 0 14086000 -0.0065268016 -0.0065268016 2.2428551e-07 9.9791525e-07 9.1969604e-07 -1.2447548e-06 -0.0065268016 0 14086100 -0.0065268035 -0.0065268035 2.2070941e-07 9.8736393e-07 9.0994732e-07 -1.235183e-06 -0.0065268035 0 14086200 -0.0065268054 -0.0065268054 2.1721926e-07 9.7704604e-07 9.0041437e-07 -1.2258026e-06 -0.0065268054 0 14086300 -0.0065268073 -0.0065268073 2.1381259e-07 9.6695486e-07 8.9109097e-07 -1.216608e-06 -0.0065268073 0 14086400 -0.0065268091 -0.0065268091 2.1048703e-07 9.5708384e-07 8.8197107e-07 -1.2075938e-06 -0.0065268091 0 14086500 -0.006526811 -0.006526811 2.0724024e-07 9.4742666e-07 8.7304883e-07 -1.1987548e-06 -0.006526811 0 14086600 -0.0065268128 -0.0065268128 2.0406999e-07 9.3797722e-07 8.6431861e-07 -1.1900859e-06 -0.0065268128 0 14086700 -0.0065268147 -0.0065268147 2.0097411e-07 9.2872959e-07 8.5577491e-07 -1.1815822e-06 -0.0065268147 0 14086800 -0.0065268165 -0.0065268165 1.979505e-07 9.1967805e-07 8.4741249e-07 -1.173239e-06 -0.0065268165 0 14086900 -0.0065268183 -0.0065268183 1.9499712e-07 9.1081707e-07 8.3922621e-07 -1.1650519e-06 -0.0065268183 0 14087000 -0.0065268202 -0.0065268202 1.9211198e-07 9.0214128e-07 8.3121109e-07 -1.1570164e-06 -0.0065268202 0 14087100 -0.006526822 -0.006526822 1.8929319e-07 8.9364549e-07 8.2336237e-07 -1.1491283e-06 -0.006526822 0 14087200 -0.0065268238 -0.0065268238 1.8653888e-07 8.8532469e-07 8.1567541e-07 -1.1413834e-06 -0.0065268238 0 14087300 -0.0065268256 -0.0065268256 1.8384725e-07 8.77174e-07 8.0814568e-07 -1.1337779e-06 -0.0065268256 0 14087400 -0.0065268274 -0.0065268274 1.8121655e-07 8.6918873e-07 8.0076886e-07 -1.1263079e-06 -0.0065268274 0 14087500 -0.0065268292 -0.0065268292 1.7864512e-07 8.6136432e-07 7.9354075e-07 -1.1189697e-06 -0.0065268292 0 14087600 -0.006526831 -0.006526831 1.7613129e-07 8.5369633e-07 7.8645722e-07 -1.1117597e-06 -0.006526831 0 14087700 -0.0065268328 -0.0065268328 1.736735e-07 8.4618053e-07 7.7951437e-07 -1.1046744e-06 -0.0065268328 0 14087800 -0.0065268345 -0.0065268345 1.7127019e-07 8.3881275e-07 7.7270836e-07 -1.0977105e-06 -0.0065268345 0 14087900 -0.0065268363 -0.0065268363 1.6891987e-07 8.3158899e-07 7.6603547e-07 -1.0908648e-06 -0.0065268363 0 14088000 -0.0065268381 -0.0065268381 1.6662111e-07 8.2450537e-07 7.5949212e-07 -1.0841342e-06 -0.0065268381 0 14088100 -0.0065268398 -0.0065268398 1.6437251e-07 8.1755814e-07 7.5307485e-07 -1.0775155e-06 -0.0065268398 0 14088200 -0.0065268416 -0.0065268416 1.6217269e-07 8.1074362e-07 7.4678027e-07 -1.0710058e-06 -0.0065268416 0 14088300 -0.0065268433 -0.0065268433 1.6002035e-07 8.0405831e-07 7.4060512e-07 -1.0646024e-06 -0.0065268433 0 14088400 -0.006526845 -0.006526845 1.5791419e-07 7.9749878e-07 7.3454623e-07 -1.0583024e-06 -0.006526845 0 14088500 -0.0065268468 -0.0065268468 1.5585299e-07 7.9106168e-07 7.2860054e-07 -1.0521033e-06 -0.0065268468 0 14088600 -0.0065268485 -0.0065268485 1.5383554e-07 7.8474385e-07 7.2276509e-07 -1.0460023e-06 -0.0065268485 0 14088700 -0.0065268502 -0.0065268502 1.5186069e-07 7.7854216e-07 7.1703699e-07 -1.0399971e-06 -0.0065268502 0 14088800 -0.0065268519 -0.0065268519 1.4992729e-07 7.7245356e-07 7.1141345e-07 -1.0340851e-06 -0.0065268519 0 14088900 -0.0065268537 -0.0065268537 1.4803425e-07 7.6647515e-07 7.0589175e-07 -1.0282642e-06 -0.0065268537 0 14089000 -0.0065268554 -0.0065268554 1.461805e-07 7.6060408e-07 7.004693e-07 -1.0225319e-06 -0.0065268554 0 14089068 -0.0065268565 -0.0065268565 1.4494187e-07 7.5667165e-07 6.968374e-07 -1.0186834e-06 -0.0065268565 0 Loop time of 43.7501 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652664401066 -0.00652685650102 -0.00652685651801 Force two-norm initial, final = 1.19014e-05 4.12225e-06 Force max component initial, final = 1.04746e-05 7.25791e-07 Final line search alpha, max atom move = 1 7.25791e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0683 | 1.0683 | 1.0683 | 0.0 | 2.44 Output | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.05 Modify | 0.04742 | 0.04742 | 0.04742 | 0.0 | 0.11 Other | | 3.127 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14089068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14089068 -0.0065268188 -0.0065268188 6.3538824e-05 -0.00045584178 -6.2383108e-05 0.00070884136 -0.0065268188 0 14089100 -0.0065268194 -0.0065268194 1.0968591e-06 -5.4213943e-05 5.3464431e-06 5.2158078e-05 -0.0065268194 0 14089200 -0.0065268211 -0.0065268211 2.8112489e-07 1.0190316e-06 1.0868128e-06 -1.2624697e-06 -0.0065268211 0 14089300 -0.0065268229 -0.0065268229 2.7538146e-07 1.0952771e-06 1.0009705e-06 -1.2701033e-06 -0.0065268229 0 14089400 -0.0065268247 -0.0065268247 2.6987243e-07 1.0801879e-06 9.8671807e-07 -1.2572887e-06 -0.0065268247 0 14089500 -0.0065268264 -0.0065268264 2.6451666e-07 1.0652827e-06 9.7306239e-07 -1.2447951e-06 -0.0065268264 0 14089600 -0.0065268282 -0.0065268282 2.5930939e-07 1.0507753e-06 9.5977237e-07 -1.2326195e-06 -0.0065268282 0 14089700 -0.0065268299 -0.0065268299 2.5424602e-07 1.0366534e-06 9.468356e-07 -1.2207509e-06 -0.0065268299 0 14089800 -0.0065268316 -0.0065268316 2.493221e-07 1.0229047e-06 9.3424071e-07 -1.2091791e-06 -0.0065268316 0 14089900 -0.0065268333 -0.0065268333 2.4453334e-07 1.0095171e-06 9.2197678e-07 -1.1978939e-06 -0.0065268333 0 14090000 -0.0065268351 -0.0065268351 2.3987554e-07 9.9647915e-07 9.1003319e-07 -1.1868857e-06 -0.0065268351 0 14090100 -0.0065268368 -0.0065268368 2.353447e-07 9.8377966e-07 8.9839975e-07 -1.1761453e-06 -0.0065268368 0 14090200 -0.0065268385 -0.0065268385 2.3093689e-07 9.7140788e-07 8.8706658e-07 -1.1656638e-06 -0.0065268385 0 14090300 -0.0065268402 -0.0065268402 2.2664833e-07 9.5935339e-07 8.7602417e-07 -1.1554326e-06 -0.0065268402 0 14090400 -0.0065268419 -0.0065268419 2.2247536e-07 9.4760618e-07 8.6526332e-07 -1.1454434e-06 -0.0065268419 0 14090500 -0.0065268435 -0.0065268435 2.1841443e-07 9.3615654e-07 8.5477516e-07 -1.1356884e-06 -0.0065268435 0 14090600 -0.0065268452 -0.0065268452 2.1446211e-07 9.2499513e-07 8.4455112e-07 -1.1261599e-06 -0.0065268452 0 14090700 -0.0065268469 -0.0065268469 2.1061509e-07 9.1411292e-07 8.3458294e-07 -1.1168506e-06 -0.0065268469 0 14090800 -0.0065268486 -0.0065268486 2.0687012e-07 9.0350116e-07 8.2486259e-07 -1.1077534e-06 -0.0065268486 0 14090900 -0.0065268502 -0.0065268502 2.0322411e-07 8.9315145e-07 8.1538238e-07 -1.0988615e-06 -0.0065268502 0 14091000 -0.0065268519 -0.0065268519 1.9967405e-07 8.8305565e-07 8.0613486e-07 -1.0901684e-06 -0.0065268519 0 14091100 -0.0065268536 -0.0065268536 1.9621701e-07 8.7320588e-07 7.9711281e-07 -1.0816677e-06 -0.0065268536 0 14091200 -0.0065268552 -0.0065268552 1.9285018e-07 8.6359459e-07 7.883093e-07 -1.0733534e-06 -0.0065268552 0 14091300 -0.0065268568 -0.0065268568 1.8957081e-07 8.5421441e-07 7.7971758e-07 -1.0652195e-06 -0.0065268568 0 14091400 -0.0065268585 -0.0065268585 1.8637627e-07 8.4505825e-07 7.7133118e-07 -1.0572606e-06 -0.0065268585 0 14091500 -0.0065268601 -0.0065268601 1.8326399e-07 8.3611929e-07 7.6314382e-07 -1.0494711e-06 -0.0065268601 0 14091600 -0.0065268617 -0.0065268617 1.802315e-07 8.273909e-07 7.5514945e-07 -1.0418458e-06 -0.0065268617 0 14091700 -0.0065268634 -0.0065268634 1.772764e-07 8.1886669e-07 7.4734219e-07 -1.0343797e-06 -0.0065268634 0 14091800 -0.006526865 -0.006526865 1.7439636e-07 8.1054049e-07 7.397164e-07 -1.0270678e-06 -0.006526865 0 14091900 -0.0065268666 -0.0065268666 1.7158913e-07 8.0240631e-07 7.322666e-07 -1.0199055e-06 -0.0065268666 0 14092000 -0.0065268682 -0.0065268682 1.6885255e-07 7.944584e-07 7.2498751e-07 -1.0128882e-06 -0.0065268682 0 14092100 -0.0065268698 -0.0065268698 1.6618451e-07 7.8669119e-07 7.1787402e-07 -1.0060117e-06 -0.0065268698 0 14092200 -0.0065268714 -0.0065268714 1.6358298e-07 7.7909927e-07 7.1092119e-07 -9.9927153e-07 -0.0065268714 0 14092300 -0.006526873 -0.006526873 1.6104595e-07 7.7167743e-07 7.0412423e-07 -9.926638e-07 -0.006526873 0 14092400 -0.0065268746 -0.0065268746 1.5857155e-07 7.6442063e-07 6.9747853e-07 -9.8618452e-07 -0.0065268746 0 14092500 -0.0065268762 -0.0065268762 1.5615792e-07 7.5732403e-07 6.9097965e-07 -9.7982992e-07 -0.0065268762 0 14092600 -0.0065268777 -0.0065268777 1.5380327e-07 7.5038288e-07 6.8462325e-07 -9.7359634e-07 -0.0065268777 0 14092700 -0.0065268793 -0.0065268793 1.5150586e-07 7.4359266e-07 6.7840516e-07 -9.6748024e-07 -0.0065268793 0 14092800 -0.0065268809 -0.0065268809 1.4926402e-07 7.3694893e-07 6.7232136e-07 -9.6147822e-07 -0.0065268809 0 14092900 -0.0065268824 -0.0065268824 1.4707613e-07 7.3044745e-07 6.6636791e-07 -9.5558698e-07 -0.0065268824 0 14093000 -0.006526884 -0.006526884 1.4494061e-07 7.240841e-07 6.6054107e-07 -9.4980334e-07 -0.006526884 0 14093100 -0.0065268856 -0.0065268856 1.4285594e-07 7.178549e-07 6.5483716e-07 -9.4412424e-07 -0.0065268856 0 14093200 -0.0065268871 -0.0065268871 1.4082065e-07 7.1175598e-07 6.4925267e-07 -9.385467e-07 -0.0065268871 0 14093300 -0.0065268887 -0.0065268887 1.388333e-07 7.0578361e-07 6.4378416e-07 -9.3306786e-07 -0.0065268887 0 14093400 -0.0065268902 -0.0065268902 1.3689252e-07 6.9993418e-07 6.3842833e-07 -9.2768496e-07 -0.0065268902 0 14093500 -0.0065268917 -0.0065268917 1.3499697e-07 6.9420422e-07 6.3318199e-07 -9.223953e-07 -0.0065268917 0 14093600 -0.0065268933 -0.0065268933 1.3314536e-07 6.8859034e-07 6.2804205e-07 -9.171963e-07 -0.0065268933 0 14093700 -0.0065268948 -0.0065268948 1.3133642e-07 6.8308925e-07 6.2300548e-07 -9.1208546e-07 -0.0065268948 0 14093800 -0.0065268963 -0.0065268963 1.2956895e-07 6.7769781e-07 6.1806941e-07 -9.0706037e-07 -0.0065268963 0 14093900 -0.0065268978 -0.0065268978 1.2784176e-07 6.7241294e-07 6.1323101e-07 -9.0211867e-07 -0.0065268978 0 14094000 -0.0065268993 -0.0065268993 1.2615372e-07 6.6723169e-07 6.0848758e-07 -8.9725813e-07 -0.0065268993 0 14094100 -0.0065269009 -0.0065269009 1.2450372e-07 6.6215119e-07 6.0383649e-07 -8.9247652e-07 -0.0065269009 0 14094200 -0.0065269024 -0.0065269024 1.2289069e-07 6.5716865e-07 5.9927518e-07 -8.8777176e-07 -0.0065269024 0 14094300 -0.0065269039 -0.0065269039 1.2131359e-07 6.5228137e-07 5.9480118e-07 -8.8314178e-07 -0.0065269039 0 14094400 -0.0065269054 -0.0065269054 1.1977142e-07 6.4748677e-07 5.9041212e-07 -8.7858462e-07 -0.0065269054 0 14094500 -0.0065269069 -0.0065269069 1.1826322e-07 6.4278231e-07 5.8610567e-07 -8.7409833e-07 -0.0065269069 0 14094600 -0.0065269083 -0.0065269083 1.1678803e-07 6.3816556e-07 5.8187962e-07 -8.6968109e-07 -0.0065269083 0 14094700 -0.0065269098 -0.0065269098 1.1534493e-07 6.3363414e-07 5.7773176e-07 -8.653311e-07 -0.0065269098 0 14094800 -0.0065269113 -0.0065269113 1.1393307e-07 6.2918576e-07 5.7366003e-07 -8.610466e-07 -0.0065269113 0 14094900 -0.0065269128 -0.0065269128 1.1255155e-07 6.2481821e-07 5.6966237e-07 -8.5682592e-07 -0.0065269128 0 14095000 -0.0065269143 -0.0065269143 1.1119956e-07 6.2052933e-07 5.657368e-07 -8.5266743e-07 -0.0065269143 0 14095100 -0.0065269157 -0.0065269157 1.098763e-07 6.1631704e-07 5.6188143e-07 -8.4856956e-07 -0.0065269157 0 14095200 -0.0065269172 -0.0065269172 1.0858099e-07 6.1217931e-07 5.5809441e-07 -8.4453076e-07 -0.0065269172 0 14095300 -0.0065269187 -0.0065269187 1.0731285e-07 6.081142e-07 5.5437393e-07 -8.4054958e-07 -0.0065269187 0 14095400 -0.0065269201 -0.0065269201 1.0607117e-07 6.0411981e-07 5.5071826e-07 -8.3662456e-07 -0.0065269201 0 14095500 -0.0065269216 -0.0065269216 1.0485523e-07 6.0019429e-07 5.4712572e-07 -8.3275432e-07 -0.0065269216 0 14095600 -0.006526923 -0.006526923 1.0366434e-07 5.9633587e-07 5.4359467e-07 -8.2893751e-07 -0.006526923 0 14095700 -0.0065269245 -0.0065269245 1.0249784e-07 5.9254281e-07 5.4012353e-07 -8.2517283e-07 -0.0065269245 0 14095800 -0.0065269259 -0.0065269259 1.0135507e-07 5.8881346e-07 5.3671077e-07 -8.2145901e-07 -0.0065269259 0 14095900 -0.0065269273 -0.0065269273 1.0023541e-07 5.8514618e-07 5.3335489e-07 -8.1779485e-07 -0.0065269273 0 14096000 -0.0065269288 -0.0065269288 9.913824e-08 5.8153939e-07 5.3005445e-07 -8.1417912e-07 -0.0065269288 0 14096100 -0.0065269302 -0.0065269302 9.8062982e-08 5.7799157e-07 5.2680806e-07 -8.1061069e-07 -0.0065269302 0 14096200 -0.0065269316 -0.0065269316 9.7009056e-08 5.7450125e-07 5.2361435e-07 -8.0708844e-07 -0.0065269316 0 14096300 -0.0065269331 -0.0065269331 9.5975907e-08 5.7106698e-07 5.2047202e-07 -8.0361128e-07 -0.0065269331 0 14096400 -0.0065269345 -0.0065269345 9.4962998e-08 5.6768737e-07 5.173798e-07 -8.0017818e-07 -0.0065269345 0 14096500 -0.0065269359 -0.0065269359 9.3969799e-08 5.6436108e-07 5.1433642e-07 -7.967881e-07 -0.0065269359 0 14096600 -0.0065269373 -0.0065269373 9.2995806e-08 5.6108678e-07 5.1134069e-07 -7.9344006e-07 -0.0065269373 0 14096700 -0.0065269387 -0.0065269387 9.2040529e-08 5.5786322e-07 5.0839145e-07 -7.9013309e-07 -0.0065269387 0 14096800 -0.0065269401 -0.0065269401 9.1103495e-08 5.5468916e-07 5.0548759e-07 -7.8686627e-07 -0.0065269401 0 14096900 -0.0065269415 -0.0065269415 9.0184224e-08 5.5156339e-07 5.0262797e-07 -7.8363869e-07 -0.0065269415 0 14097000 -0.0065269429 -0.0065269429 8.9282273e-08 5.4848475e-07 4.9981155e-07 -7.8044948e-07 -0.0065269429 0 14097100 -0.0065269443 -0.0065269443 8.839722e-08 5.4545213e-07 4.970373e-07 -7.7729777e-07 -0.0065269443 0 14097200 -0.0065269457 -0.0065269457 8.7528621e-08 5.4246442e-07 4.9430419e-07 -7.7418275e-07 -0.0065269457 0 14097300 -0.0065269471 -0.0065269471 8.6676075e-08 5.3952057e-07 4.9161129e-07 -7.7110363e-07 -0.0065269471 0 14097400 -0.0065269485 -0.0065269485 8.583918e-08 5.3661952e-07 4.8895761e-07 -7.6805959e-07 -0.0065269485 0 14097500 -0.0065269499 -0.0065269499 8.5017542e-08 5.3376029e-07 4.8634224e-07 -7.6504991e-07 -0.0065269499 0 14097600 -0.0065269512 -0.0065269512 8.4210798e-08 5.3094191e-07 4.8376431e-07 -7.6207383e-07 -0.0065269512 0 14097700 -0.0065269526 -0.0065269526 8.3418572e-08 5.2816343e-07 4.8122294e-07 -7.5913065e-07 -0.0065269526 0 14097800 -0.006526954 -0.006526954 8.2640505e-08 5.2542391e-07 4.7871727e-07 -7.5621966e-07 -0.006526954 0 14097900 -0.0065269553 -0.0065269553 8.1876257e-08 5.2272249e-07 4.762465e-07 -7.5334022e-07 -0.0065269553 0 14098000 -0.0065269567 -0.0065269567 8.1125509e-08 5.2005829e-07 4.7380986e-07 -7.5049163e-07 -0.0065269567 0 14098100 -0.0065269581 -0.0065269581 8.0387915e-08 5.1743047e-07 4.7140654e-07 -7.4767326e-07 -0.0065269581 0 14098200 -0.0065269594 -0.0065269594 7.9663164e-08 5.1483821e-07 4.690358e-07 -7.4488452e-07 -0.0065269594 0 14098300 -0.0065269608 -0.0065269608 7.8950949e-08 5.1228071e-07 4.6669693e-07 -7.4212479e-07 -0.0065269608 0 14098400 -0.0065269621 -0.0065269621 7.8250969e-08 5.0975721e-07 4.6438918e-07 -7.3939348e-07 -0.0065269621 0 14098500 -0.0065269635 -0.0065269635 7.7562941e-08 5.0726695e-07 4.6211192e-07 -7.3669004e-07 -0.0065269635 0 14098600 -0.0065269648 -0.0065269648 7.6886582e-08 5.048092e-07 4.5986442e-07 -7.3401388e-07 -0.0065269648 0 14098700 -0.0065269661 -0.0065269661 7.622161e-08 5.0238325e-07 4.5764608e-07 -7.3136449e-07 -0.0065269661 0 14098800 -0.0065269675 -0.0065269675 7.556777e-08 4.9998842e-07 4.5545624e-07 -7.2874134e-07 -0.0065269675 0 14098900 -0.0065269688 -0.0065269688 7.4924789e-08 4.9762401e-07 4.5329427e-07 -7.2614392e-07 -0.0065269688 0 14099000 -0.0065269701 -0.0065269701 7.4292442e-08 4.9528942e-07 4.5115962e-07 -7.2357172e-07 -0.0065269701 0 14099068 -0.006526971 -0.006526971 7.3868372e-08 4.9371857e-07 4.4972334e-07 -7.2183679e-07 -0.006526971 0 Loop time of 43.9635 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652681877049 -0.00652697102802 -0.00652697104127 Force two-norm initial, final = 4.77396e-06 3.64029e-06 Force max component initial, final = 1.87946e-06 6.13426e-07 Final line search alpha, max atom move = 1 6.13426e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1047 | 1.1047 | 1.1047 | 0.0 | 2.51 Output | 0.0034573 | 0.0034573 | 0.0034573 | 0.0 | 0.01 Modify | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.26 Other | | 3.217 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14099068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14099068 -0.0065272774 -0.0065272774 -0.00047580104 0.00060227359 7.3825195e-05 -0.0021035019 -0.0065272774 0 14099100 -0.0065272781 -0.0065272781 -5.614176e-06 0.00010093008 2.0657236e-05 -0.00013842985 -0.0065272781 0 14099200 -0.0065272794 -0.0065272794 -3.6075874e-07 -3.9722472e-07 -5.8674216e-07 -9.8309348e-08 -0.0065272794 0 14099300 -0.0065272807 -0.0065272807 -3.4878532e-07 -5.0834477e-07 -4.786894e-07 -5.9321789e-08 -0.0065272807 0 14099400 -0.006527282 -0.006527282 -3.373915e-07 -4.8386012e-07 -4.5519013e-07 -7.3124249e-08 -0.006527282 0 14099500 -0.0065272833 -0.0065272833 -3.2638011e-07 -4.5987044e-07 -4.3273973e-07 -8.6530142e-08 -0.0065272833 0 14099600 -0.0065272846 -0.0065272846 -3.1573707e-07 -4.3666148e-07 -4.110217e-07 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2.0399708e-07 -4.4637642e-07 -0.006527385 0 14108700 -0.006527386 -0.006527386 -6.6559139e-09 2.2148696e-07 2.050066e-07 -4.464613e-07 -0.006527386 0 14108800 -0.006527387 -0.006527387 -6.0075337e-09 2.225212e-07 2.0597783e-07 -4.4652163e-07 -0.006527387 0 14108900 -0.006527388 -0.006527388 -5.3768416e-09 2.2351576e-07 2.069119e-07 -4.4655818e-07 -0.006527388 0 14109000 -0.006527389 -0.006527389 -4.7633437e-09 2.2447177e-07 2.0780991e-07 -4.4657171e-07 -0.006527389 0 14109068 -0.0065273897 -0.0065273897 -4.355722e-09 2.2510044e-07 2.0840053e-07 -4.4656813e-07 -0.0065273897 0 Loop time of 43.9187 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652727742686 -0.00652738968739 -0.00652738969736 Force two-norm initial, final = 6.8527e-06 3.15709e-06 Force max component initial, final = 5.57743e-06 5.34085e-07 Final line search alpha, max atom move = 1 5.34085e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.717 | 39.717 | 39.717 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2198 | 1.2198 | 1.2198 | 0.0 | 2.78 Output | 0.041167 | 0.041167 | 0.041167 | 0.0 | 0.09 Modify | 0.051601 | 0.051601 | 0.051601 | 0.0 | 0.12 Other | | 2.889 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14109068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14109068 -0.0065283523 -0.0065283523 -0.0014805074 0.00064614218 -4.6187108e-05 -0.0050414774 -0.0065283523 0 14109100 -0.0065283539 -0.0065283539 -1.7024664e-05 0.00018143283 7.5488482e-05 -0.0003079953 -0.0065283539 0 14109200 -0.0065283554 -0.0065283554 -1.0924168e-06 -1.8764266e-06 -2.1209719e-06 7.2014808e-07 -0.0065283554 0 14109300 -0.0065283569 -0.0065283569 -1.060195e-06 -2.0208074e-06 -1.9729901e-06 8.1321235e-07 -0.0065283569 0 14109400 -0.0065283584 -0.0065283584 -1.0294437e-06 -1.9617418e-06 -1.9145466e-06 7.8795743e-07 -0.0065283584 0 14109500 -0.0065283598 -0.0065283598 -9.9972836e-07 -1.9040156e-06 -1.8582085e-06 7.6303903e-07 -0.0065283598 0 14109600 -0.0065283612 -0.0065283612 -9.7100886e-07 -1.8480006e-06 -1.8035436e-06 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-1.7513732e-07 -0.0065284413 0 14118600 -0.0065284421 -0.0065284421 -1.1020936e-07 -7.7116394e-08 -7.5851001e-08 -1.7766067e-07 -0.0065284421 0 14118700 -0.0065284428 -0.0065284428 -1.0799911e-07 -7.2516533e-08 -7.1364746e-08 -1.8011605e-07 -0.0065284428 0 14118800 -0.0065284435 -0.0065284435 -1.0583995e-07 -6.8027762e-08 -6.6986853e-08 -1.8250525e-07 -0.0065284435 0 14118900 -0.0065284443 -0.0065284443 -1.0373052e-07 -6.3647125e-08 -6.2714436e-08 -1.8482999e-07 -0.0065284443 0 14119000 -0.006528445 -0.006528445 -1.0166945e-07 -5.9371718e-08 -5.8544657e-08 -1.8709197e-07 -0.006528445 0 14119068 -0.0065284455 -0.0065284455 -1.0029489e-07 -5.6523112e-08 -5.5766447e-08 -1.8859511e-07 -0.0065284455 0 Loop time of 43.9176 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652835233689 -0.00652844549304 -0.00652844550032 Force two-norm initial, final = 1.40479e-05 2.69819e-06 Force max component initial, final = 1.3367e-05 4.56503e-07 Final line search alpha, max atom move = 1 4.56503e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.37 Output | 0.0034418 | 0.0034418 | 0.0034418 | 0.0 | 0.01 Modify | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.21 Other | | 3.181 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14119068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14119068 -0.0065300456 -0.0065300456 -0.00245252 0.00067115305 -0.00021027571 -0.0078184374 -0.0065300456 0 14119100 -0.006530049 -0.006530049 -2.8052911e-05 0.0002604824 0.00012393671 -0.00046857785 -0.006530049 0 14119200 -0.0065300514 -0.0065300514 -1.848698e-06 -3.0674865e-06 -3.5926136e-06 1.1140062e-06 -0.0065300514 0 14119300 -0.0065300537 -0.0065300537 -1.7958718e-06 -3.2620223e-06 -3.4012375e-06 1.2756445e-06 -0.0065300537 0 14119400 -0.0065300559 -0.0065300559 -1.7454112e-06 -3.1779823e-06 -3.3125585e-06 1.2543073e-06 -0.0065300559 0 14119500 -0.0065300581 -0.0065300581 -1.6966721e-06 -3.0957493e-06 -3.2268361e-06 1.2325692e-06 -0.0065300581 0 14119600 -0.0065300601 -0.0065300601 -1.6495849e-06 -3.0158161e-06 -3.1435111e-06 1.2105725e-06 -0.0065300601 0 14119700 -0.0065300621 -0.0065300621 -1.6040837e-06 -2.9381166e-06 -3.0625118e-06 1.1883774e-06 -0.0065300621 0 14119800 -0.006530064 -0.006530064 -1.5601054e-06 -2.8625851e-06 -2.9837701e-06 1.1660389e-06 -0.006530064 0 14119900 -0.0065300659 -0.0065300659 -1.5175902e-06 -2.7891579e-06 -2.9072199e-06 1.1436072e-06 -0.0065300659 0 14120000 -0.0065300677 -0.0065300677 -1.4764807e-06 -2.7177732e-06 -2.8327971e-06 1.1211283e-06 -0.0065300677 0 14120100 -0.0065300694 -0.0065300694 -1.4367223e-06 -2.6483713e-06 -2.7604394e-06 1.0986439e-06 -0.0065300694 0 14120200 -0.0065300711 -0.0065300711 -1.3982627e-06 -2.580894e-06 -2.6900865e-06 1.0761922e-06 -0.0065300711 0 14120300 -0.0065300727 -0.0065300727 -1.3610524e-06 -2.515285e-06 -2.6216799e-06 1.0538078e-06 -0.0065300727 0 14120400 -0.0065300743 -0.0065300743 -1.3250435e-06 -2.4514896e-06 -2.5551627e-06 1.0315219e-06 -0.0065300743 0 14120500 -0.0065300758 -0.0065300758 -1.2901906e-06 -2.3894548e-06 -2.4904799e-06 1.0093628e-06 -0.0065300758 0 14120600 -0.0065300773 -0.0065300773 -1.2564504e-06 -2.3291292e-06 -2.4275781e-06 9.8735619e-07 -0.0065300773 0 14120700 -0.0065300787 -0.0065300787 -1.2237811e-06 -2.2704629e-06 -2.3664053e-06 9.6552491e-07 -0.0065300787 0 14120800 -0.0065300801 -0.0065300801 -1.1921431e-06 -2.2134076e-06 -2.3069112e-06 9.438896e-07 -0.0065300801 0 14120900 -0.0065300815 -0.0065300815 -1.1614982e-06 -2.1579163e-06 -2.249047e-06 9.2246864e-07 -0.0065300815 0 14121000 -0.0065300828 -0.0065300828 -1.1318102e-06 -2.1039434e-06 -2.1927654e-06 9.0127835e-07 -0.0065300828 0 14121100 -0.0065300841 -0.0065300841 -1.103044e-06 -2.0514449e-06 -2.1380205e-06 8.8033324e-07 -0.0065300841 0 14121200 -0.0065300854 -0.0065300854 -1.0751664e-06 -2.0003778e-06 -2.0847675e-06 8.5964604e-07 -0.0065300854 0 14121300 -0.0065300866 -0.0065300866 -1.0481453e-06 -1.9507006e-06 -2.0329632e-06 8.3922788e-07 -0.0065300866 0 14121400 -0.0065300878 -0.0065300878 -1.0219501e-06 -1.9023729e-06 -1.9825658e-06 8.1908844e-07 -0.0065300878 0 14121500 -0.006530089 -0.006530089 -9.9655135e-07 -1.8553557e-06 -1.9335344e-06 7.9923602e-07 -0.006530089 0 14121600 -0.0065300901 -0.0065300901 -9.7192091e-07 -1.8096109e-06 -1.8858296e-06 7.796777e-07 -0.0065300901 0 14121700 -0.0065300912 -0.0065300912 -9.4803176e-07 -1.7651017e-06 -1.8394129e-06 7.6041935e-07 -0.0065300912 0 14121800 -0.0065300923 -0.0065300923 -9.2485796e-07 -1.7217925e-06 -1.7942473e-06 7.4146586e-07 -0.0065300923 0 14121900 -0.0065300934 -0.0065300934 -9.0237462e-07 -1.6796485e-06 -1.7502965e-06 7.2282113e-07 -0.0065300934 0 14122000 -0.0065300944 -0.0065300944 -8.8055787e-07 -1.6386361e-06 -1.7075257e-06 7.0448813e-07 -0.0065300944 0 14122100 -0.0065300955 -0.0065300955 -8.5938475e-07 -1.5987226e-06 -1.6659007e-06 6.8646907e-07 -0.0065300955 0 14122200 -0.0065300965 -0.0065300965 -8.3883325e-07 -1.5598765e-06 -1.6253886e-06 6.6876541e-07 -0.0065300965 0 14122300 -0.0065300974 -0.0065300974 -8.1888221e-07 -1.5220671e-06 -1.5859575e-06 6.5137793e-07 -0.0065300974 0 14122400 -0.0065300984 -0.0065300984 -7.9951127e-07 -1.4852644e-06 -1.5475762e-06 6.3430676e-07 -0.0065300984 0 14122500 -0.0065300994 -0.0065300994 -7.8070091e-07 -1.4494395e-06 -1.5102147e-06 6.1755152e-07 -0.0065300994 0 14122600 -0.0065301003 -0.0065301003 -7.6243232e-07 -1.4145645e-06 -1.4738437e-06 6.0111128e-07 -0.0065301003 0 14122700 -0.0065301012 -0.0065301012 -7.4468744e-07 -1.3806121e-06 -1.4384349e-06 5.8498469e-07 -0.0065301012 0 14122800 -0.0065301021 -0.0065301021 -7.2744888e-07 -1.3475559e-06 -1.4039606e-06 5.6916992e-07 -0.0065301021 0 14122900 -0.006530103 -0.006530103 -7.1069991e-07 -1.3153703e-06 -1.3703943e-06 5.5366484e-07 -0.006530103 0 14123000 -0.0065301039 -0.0065301039 -6.9442446e-07 -1.2840303e-06 -1.33771e-06 5.3846691e-07 -0.0065301039 0 14123100 -0.0065301048 -0.0065301048 -6.7860701e-07 -1.2535119e-06 -1.3058825e-06 5.2357335e-07 -0.0065301048 0 14123200 -0.0065301056 -0.0065301056 -6.6323268e-07 -1.2237916e-06 -1.2748875e-06 5.0898105e-07 -0.0065301056 0 14123300 -0.0065301064 -0.0065301064 -6.4828709e-07 -1.1948467e-06 -1.2447012e-06 4.946867e-07 -0.0065301064 0 14123400 -0.0065301073 -0.0065301073 -6.337564e-07 -1.1666552e-06 -1.2153007e-06 4.8068678e-07 -0.0065301073 0 14123500 -0.0065301081 -0.0065301081 -6.1962731e-07 -1.1391957e-06 -1.1866637e-06 4.6697756e-07 -0.0065301081 0 14123600 -0.0065301089 -0.0065301089 -6.0588695e-07 -1.1124474e-06 -1.1587686e-06 4.5355514e-07 -0.0065301089 0 14123700 -0.0065301097 -0.0065301097 -5.9252297e-07 -1.0863902e-06 -1.1315942e-06 4.4041551e-07 -0.0065301097 0 14123800 -0.0065301105 -0.0065301105 -5.7952344e-07 -1.0610045e-06 -1.1051203e-06 4.2755451e-07 -0.0065301105 0 14123900 -0.0065301112 -0.0065301112 -5.6687686e-07 -1.0362714e-06 -1.0793271e-06 4.1496789e-07 -0.0065301112 0 14124000 -0.006530112 -0.006530112 -5.5457213e-07 -1.0121724e-06 -1.0541953e-06 4.0265132e-07 -0.006530112 0 14124100 -0.0065301128 -0.0065301128 -5.4259856e-07 -9.8868964e-07 -1.0297064e-06 3.9060039e-07 -0.0065301128 0 14124200 -0.0065301135 -0.0065301135 -5.3094585e-07 -9.6580586e-07 -1.0058423e-06 3.7881061e-07 -0.0065301135 0 14124300 -0.0065301143 -0.0065301143 -5.1960401e-07 -9.4350418e-07 -9.8258536e-07 3.6727751e-07 -0.0065301143 0 14124400 -0.006530115 -0.006530115 -5.0856347e-07 -9.2176828e-07 -9.5991863e-07 3.559965e-07 -0.006530115 0 14124500 -0.0065301157 -0.0065301157 -4.9781493e-07 -9.005823e-07 -9.3782554e-07 3.4496306e-07 -0.0065301157 0 14124600 -0.0065301164 -0.0065301164 -4.8734946e-07 -8.7993089e-07 -9.1629009e-07 3.341726e-07 -0.0065301164 0 14124700 -0.0065301172 -0.0065301172 -4.7715842e-07 -8.597991e-07 -8.9529669e-07 3.2362054e-07 -0.0065301172 0 14124800 -0.0065301179 -0.0065301179 -4.6723345e-07 -8.4017243e-07 -8.7483023e-07 3.1330232e-07 -0.0065301179 0 14124900 -0.0065301186 -0.0065301186 -4.575665e-07 -8.2103683e-07 -8.5487604e-07 3.0321338e-07 -0.0065301186 0 14125000 -0.0065301193 -0.0065301193 -4.4814978e-07 -8.0237866e-07 -8.3541988e-07 2.933492e-07 -0.0065301193 0 14125100 -0.0065301199 -0.0065301199 -4.3897577e-07 -7.8418464e-07 -8.1644793e-07 2.8370526e-07 -0.0065301199 0 14125200 -0.0065301206 -0.0065301206 -4.3003721e-07 -7.6644195e-07 -7.9794679e-07 2.742771e-07 -0.0065301206 0 14125300 -0.0065301213 -0.0065301213 -4.2132708e-07 -7.4913808e-07 -7.7990343e-07 2.6506026e-07 -0.0065301213 0 14125400 -0.006530122 -0.006530122 -4.1283859e-07 -7.3226092e-07 -7.6230522e-07 2.5605039e-07 -0.006530122 0 14125500 -0.0065301226 -0.0065301226 -4.0456516e-07 -7.157987e-07 -7.4513988e-07 2.4724311e-07 -0.0065301226 0 14125600 -0.0065301233 -0.0065301233 -3.9650047e-07 -6.9974002e-07 -7.283955e-07 2.3863412e-07 -0.0065301233 0 14125700 -0.0065301239 -0.0065301239 -3.8863836e-07 -6.8407378e-07 -7.1206051e-07 2.302192e-07 -0.0065301239 0 14125800 -0.0065301246 -0.0065301246 -3.8097292e-07 -6.6878922e-07 -6.961237e-07 2.2199415e-07 -0.0065301246 0 14125900 -0.0065301252 -0.0065301252 -3.7349842e-07 -6.5387591e-07 -6.8057418e-07 2.1395482e-07 -0.0065301252 0 14126000 -0.0065301259 -0.0065301259 -3.6620928e-07 -6.3932368e-07 -6.6540134e-07 2.0609717e-07 -0.0065301259 0 14126100 -0.0065301265 -0.0065301265 -3.5910017e-07 -6.2512272e-07 -6.5059494e-07 1.9841717e-07 -0.0065301265 0 14126200 -0.0065301272 -0.0065301272 -3.5216585e-07 -6.1126344e-07 -6.3614499e-07 1.9091087e-07 -0.0065301272 0 14126300 -0.0065301278 -0.0065301278 -3.4540133e-07 -5.9773657e-07 -6.220418e-07 1.8357439e-07 -0.0065301278 0 14126400 -0.0065301284 -0.0065301284 -3.3880171e-07 -5.845331e-07 -6.0827598e-07 1.7640394e-07 -0.0065301284 0 14126500 -0.006530129 -0.006530129 -3.3236231e-07 -5.7164427e-07 -5.948384e-07 1.6939573e-07 -0.006530129 0 14126600 -0.0065301296 -0.0065301296 -3.2607856e-07 -5.590616e-07 -5.817202e-07 1.6254611e-07 -0.0065301296 0 14126700 -0.0065301303 -0.0065301303 -3.1994605e-07 -5.4677682e-07 -5.6891277e-07 1.5585144e-07 -0.0065301303 0 14126800 -0.0065301309 -0.0065301309 -3.139605e-07 -5.3478193e-07 -5.5640773e-07 1.4930818e-07 -0.0065301309 0 14126900 -0.0065301315 -0.0065301315 -3.0811776e-07 -5.2306914e-07 -5.4419699e-07 1.4291285e-07 -0.0065301315 0 14127000 -0.0065301321 -0.0065301321 -3.0241384e-07 -5.1163091e-07 -5.3227265e-07 1.3666203e-07 -0.0065301321 0 14127100 -0.0065301327 -0.0065301327 -2.9684486e-07 -5.0045989e-07 -5.2062707e-07 1.3055238e-07 -0.0065301327 0 14127200 -0.0065301333 -0.0065301333 -2.9140704e-07 -4.8954895e-07 -5.092528e-07 1.2458063e-07 -0.0065301333 0 14127300 -0.0065301339 -0.0065301339 -2.8609676e-07 -4.7889119e-07 -4.9814262e-07 1.1874354e-07 -0.0065301339 0 14127400 -0.0065301345 -0.0065301345 -2.8091047e-07 -4.6847987e-07 -4.8728953e-07 1.1303799e-07 -0.0065301345 0 14127500 -0.0065301351 -0.0065301351 -2.7584475e-07 -4.5830845e-07 -4.7668671e-07 1.074609e-07 -0.0065301351 0 14127600 -0.0065301356 -0.0065301356 -2.708963e-07 -4.4837062e-07 -4.6632753e-07 1.0200926e-07 -0.0065301356 0 14127700 -0.0065301362 -0.0065301362 -2.6606189e-07 -4.3866018e-07 -4.5620558e-07 9.6680085e-08 -0.0065301362 0 14127800 -0.0065301368 -0.0065301368 -2.6133841e-07 -4.2917117e-07 -4.463146e-07 9.1470539e-08 -0.0065301368 0 14127900 -0.0065301374 -0.0065301374 -2.5672285e-07 -4.1989778e-07 -4.3664854e-07 8.6377757e-08 -0.0065301374 0 14128000 -0.006530138 -0.006530138 -2.5221227e-07 -4.1083434e-07 -4.2720149e-07 8.1399012e-08 -0.006530138 0 14128100 -0.0065301385 -0.0065301385 -2.4780384e-07 -4.0197539e-07 -4.1796774e-07 7.6531608e-08 -0.0065301385 0 14128200 -0.0065301391 -0.0065301391 -2.434948e-07 -3.9331558e-07 -4.0894171e-07 7.1772883e-08 -0.0065301391 0 14128300 -0.0065301397 -0.0065301397 -2.392825e-07 -3.8484974e-07 -4.0011802e-07 6.712028e-08 -0.0065301397 0 14128400 -0.0065301402 -0.0065301402 -2.3516432e-07 -3.7657283e-07 -3.9149141e-07 6.2571277e-08 -0.0065301402 0 14128500 -0.0065301408 -0.0065301408 -2.3113778e-07 -3.6847997e-07 -3.8305677e-07 5.8123401e-08 -0.0065301408 0 14128600 -0.0065301414 -0.0065301414 -2.2720043e-07 -3.605664e-07 -3.7480915e-07 5.3774273e-08 -0.0065301414 0 14128700 -0.0065301419 -0.0065301419 -2.233499e-07 -3.528275e-07 -3.6674373e-07 4.9521531e-08 -0.0065301419 0 14128800 -0.0065301425 -0.0065301425 -2.1958391e-07 -3.452588e-07 -3.5885583e-07 4.5362889e-08 -0.0065301425 0 14128900 -0.006530143 -0.006530143 -2.1590023e-07 -3.3785592e-07 -3.5114088e-07 4.1296101e-08 -0.006530143 0 14129000 -0.0065301436 -0.0065301436 -2.122967e-07 -3.3061462e-07 -3.4359449e-07 3.7319005e-08 -0.0065301436 0 14129068 -0.0065301439 -0.0065301439 -2.0989102e-07 -3.2578074e-07 -3.3855702e-07 3.4664699e-08 -0.0065301439 0 Loop time of 43.8503 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065300456462 -0.00653014394252 -0.00653014394802 Force two-norm initial, final = 2.14036e-05 2.3443e-06 Force max component initial, final = 2.07273e-05 3.97705e-07 Final line search alpha, max atom move = 1 3.97705e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.312 | 39.312 | 39.312 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0597 | 1.0597 | 1.0597 | 0.0 | 2.42 Output | 0.044284 | 0.044284 | 0.044284 | 0.0 | 0.10 Modify | 0.071953 | 0.071953 | 0.071953 | 0.0 | 0.16 Other | | 3.362 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14129068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14129068 -0.0065318874 -0.0065318874 -0.0026836986 0.0013543788 0.00015722212 -0.0095626967 -0.0065318874 0 14129100 -0.0065318926 -0.0065318926 -3.1358655e-05 0.00034628071 0.00015876549 -0.00059912217 -0.0065318926 0 14129200 -0.0065318963 -0.0065318963 -2.5023454e-06 -3.7204171e-06 -4.8584584e-06 1.0718392e-06 -0.0065318963 0 14129300 -0.0065318998 -0.0065318998 -2.432064e-06 -4.0042006e-06 -4.5990501e-06 1.3070587e-06 -0.0065318998 0 14129400 -0.0065319032 -0.0065319032 -2.3649028e-06 -3.9083027e-06 -4.4875145e-06 1.3011088e-06 -0.0065319032 0 14129500 -0.0065319064 -0.0065319064 -2.3000549e-06 -3.8142169e-06 -4.3796099e-06 1.2936622e-06 -0.0065319064 0 14129600 -0.0065319095 -0.0065319095 -2.2374246e-06 -3.7226488e-06 -4.2745784e-06 1.2849534e-06 -0.0065319095 0 14129700 -0.0065319125 -0.0065319125 -2.1769214e-06 -3.6335289e-06 -4.1723384e-06 1.2751032e-06 -0.0065319125 0 14129800 -0.0065319153 -0.0065319153 -2.1184588e-06 -3.5467884e-06 -4.0728121e-06 1.264224e-06 -0.0065319153 0 14129900 -0.0065319181 -0.0065319181 -2.0619548e-06 -3.4623601e-06 -3.9759242e-06 1.2524199e-06 -0.0065319181 0 14130000 -0.0065319207 -0.0065319207 -2.007331e-06 -3.380179e-06 -3.8816014e-06 1.2397876e-06 -0.0065319207 0 14130100 -0.0065319233 -0.0065319233 -1.9545126e-06 -3.3001818e-06 -3.7897726e-06 1.2264165e-06 -0.0065319233 0 14130200 -0.0065319257 -0.0065319257 -1.9034286e-06 -3.2223071e-06 -3.7003686e-06 1.2123899e-06 -0.0065319257 0 14130300 -0.0065319281 -0.0065319281 -1.854011e-06 -3.1464954e-06 -3.6133221e-06 1.1977844e-06 -0.0065319281 0 14130400 -0.0065319303 -0.0065319303 -1.8061952e-06 -3.0726889e-06 -3.5285679e-06 1.1826713e-06 -0.0065319303 0 14130500 -0.0065319325 -0.0065319325 -1.7599191e-06 -3.0008314e-06 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0 14138600 -0.0065322411 -0.0065322411 -3.584831e-07 -6.1043552e-07 -6.9949429e-07 2.344805e-07 -0.0065322411 0 14138700 -0.0065322416 -0.0065322416 -3.5289767e-07 -6.0014085e-07 -6.8764914e-07 2.29097e-07 -0.0065322416 0 14138800 -0.0065322422 -0.0065322422 -3.4743051e-07 -5.9006051e-07 -6.7605094e-07 2.2381991e-07 -0.0065322422 0 14138900 -0.0065322426 -0.0065322426 -3.4207862e-07 -5.8018922e-07 -6.6469364e-07 2.1864699e-07 -0.0065322426 0 14139000 -0.0065322431 -0.0065322431 -3.3683904e-07 -5.7052183e-07 -6.5357131e-07 2.1357602e-07 -0.0065322431 0 14139068 -0.0065322435 -0.0065322435 -3.333388e-07 -5.6406192e-07 -6.4613939e-07 2.1018491e-07 -0.0065322435 0 Loop time of 43.6939 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065318874293 -0.00653224347557 -0.00653224348049 Force two-norm initial, final = 2.63414e-05 2.21654e-06 Force max component initial, final = 2.53463e-05 3.42964e-07 Final line search alpha, max atom move = 1 3.42964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.721 | 39.721 | 39.721 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96645 | 0.96645 | 0.96645 | 0.0 | 2.21 Output | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 0.01 Modify | 0.010626 | 0.010626 | 0.010626 | 0.0 | 0.02 Other | | 2.992 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14139068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14139068 -0.0065344585 -0.0065344585 -0.0033847717 0.0015736088 0.00015061452 -0.011878538 -0.0065344585 0 14139100 -0.0065344664 -0.0065344664 -3.9415326e-05 0.00042684048 0.00020002782 -0.00074511429 -0.0065344664 0 14139200 -0.0065344721 -0.0065344721 -3.1979396e-06 -4.0972744e-06 -6.1818219e-06 6.8527741e-07 -0.0065344721 0 14139300 -0.0065344774 -0.0065344774 -3.1098994e-06 -4.4672458e-06 -5.8737735e-06 1.0113211e-06 -0.0065344774 0 14139400 -0.0065344826 -0.0065344826 -3.0257293e-06 -4.3671073e-06 -5.7408316e-06 1.0307508e-06 -0.0065344826 0 14139500 -0.0065344875 -0.0065344875 -2.9444661e-06 -4.2686014e-06 -5.6120391e-06 1.047242e-06 -0.0065344875 0 14139600 -0.0065344923 -0.0065344923 -2.8659883e-06 -4.1726152e-06 -5.4864866e-06 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Force max component initial, final = 3.14764e-05 4.0028e-07 Final line search alpha, max atom move = 1 4.0028e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.341 | 39.341 | 39.341 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92798 | 0.92798 | 0.92798 | 0.0 | 2.12 Output | 0.036069 | 0.036069 | 0.036069 | 0.0 | 0.08 Modify | 0.031074 | 0.031074 | 0.031074 | 0.0 | 0.07 Other | | 3.381 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14149068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14149068 -0.0065377573 -0.0065377573 -0.0047103186 0.001390168 -0.00026156567 -0.015259558 -0.0065377573 0 14149100 -0.0065377697 -0.0065377697 -5.3769426e-05 0.00052247733 0.00025312237 -0.00093690799 -0.0065377697 0 14149200 -0.0065377781 -0.0065377781 -3.902751e-06 -4.0746354e-06 -7.5508749e-06 -8.2742657e-08 -0.0065377781 0 14149300 -0.006537786 -0.006537786 -3.7976687e-06 -4.5562756e-06 -7.1993498e-06 3.6261922e-07 -0.006537786 0 14149400 -0.0065377936 -0.0065377936 -3.6971607e-06 -4.4602705e-06 -7.0471596e-06 4.1594798e-07 -0.0065377936 0 14149500 -0.006537801 -0.006537801 -3.6001118e-06 -4.3654947e-06 -6.8995228e-06 4.6468207e-07 -0.006537801 0 14149600 -0.006537808 -0.006537808 -3.5063772e-06 -4.2730467e-06 -6.7553689e-06 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max component initial, final = 4.04233e-05 6.11415e-07 Final line search alpha, max atom move = 1 6.11415e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.682 | 39.682 | 39.682 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92098 | 0.92098 | 0.92098 | 0.0 | 2.10 Output | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.01 Modify | 0.079974 | 0.079974 | 0.079974 | 0.0 | 0.18 Other | | 3.252 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14159068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14159068 -0.0065412098 -0.0065412098 -0.0047608908 0.0020353397 -2.2644323e-05 -0.016295368 -0.0065412098 0 14159100 -0.0065412247 -0.0065412247 -5.4693078e-05 0.00060110534 0.00026206323 -0.0010272478 -0.0065412247 0 14159200 -0.0065412356 -0.0065412356 -4.3676073e-06 -3.3862979e-06 -8.6927351e-06 -1.0237888e-06 -0.0065412356 0 14159300 -0.006541246 -0.006541246 -4.2516333e-06 -4.0102374e-06 -8.2501496e-06 -4.9451297e-07 -0.006541246 0 14159400 -0.006541256 -0.006541256 -4.1406644e-06 -3.9291117e-06 -8.0844344e-06 -4.0844692e-07 -0.006541256 0 14159500 -0.0065412656 -0.0065412656 -4.0335274e-06 -3.8485476e-06 -7.9236603e-06 -3.2837445e-07 -0.0065412656 0 14159600 -0.0065412749 -0.0065412749 -3.9300611e-06 -3.7699501e-06 -7.7664934e-06 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-0.0065416866 -0.0065416866 -7.5068916e-07 -8.5267728e-07 -1.744004e-06 3.4461385e-07 -0.0065416866 0 14168700 -0.0065416878 -0.0065416878 -7.4070337e-07 -8.4154296e-07 -1.7208849e-06 3.4031769e-07 -0.0065416878 0 14168800 -0.006541689 -0.006541689 -7.3091582e-07 -8.3062003e-07 -1.6982078e-06 3.3608039e-07 -0.006541689 0 14168900 -0.0065416902 -0.0065416902 -7.2132152e-07 -8.1990366e-07 -1.6759629e-06 3.3190195e-07 -0.0065416902 0 14169000 -0.0065416914 -0.0065416914 -7.119157e-07 -8.0938917e-07 -1.6541403e-06 3.2778231e-07 -0.0065416914 0 14169068 -0.0065416922 -0.0065416922 -7.0562501e-07 -8.0235228e-07 -1.6395372e-06 3.2501449e-07 -0.0065416922 0 Loop time of 43.8981 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654120983361 -0.00654169218512 -0.00654169219678 Force two-norm initial, final = 4.47481e-05 3.41497e-06 Force max component initial, final = 4.31496e-05 7.95237e-07 Final line search alpha, max atom move = 1 7.95237e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.604 | 39.604 | 39.604 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83597 | 0.83597 | 0.83597 | 0.0 | 1.90 Output | 0.0034754 | 0.0034754 | 0.0034754 | 0.0 | 0.01 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.29 Other | | 3.326 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14169068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14169068 -0.0065452344 -0.0065452344 -0.0052266619 0.001892018 9.6279059e-05 -0.017668283 -0.0065452344 0 14169100 -0.0065452521 -0.0065452521 -5.9546307e-05 0.00062323984 0.00031435892 -0.0011162377 -0.0065452521 0 14169200 -0.0065452658 -0.0065452658 -4.7352291e-06 -2.4324537e-06 -9.6302192e-06 -2.1430145e-06 -0.0065452658 0 14169300 -0.006545279 -0.006545279 -4.6108745e-06 -3.0674794e-06 -9.2334129e-06 -1.5317312e-06 -0.006545279 0 14169400 -0.0065452917 -0.0065452917 -4.4918026e-06 -3.0063704e-06 -9.056997e-06 -1.4120405e-06 -0.0065452917 0 14169500 -0.0065453039 -0.0065453039 -4.3768614e-06 -2.9454704e-06 -8.8854681e-06 -1.2996457e-06 -0.0065453039 0 14169600 -0.0065453157 -0.0065453157 -4.2658762e-06 -2.8861189e-06 -8.7175974e-06 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4.85011e-05 4.08211e-06 Force max component initial, final = 4.67644e-05 9.74904e-07 Final line search alpha, max atom move = 1 9.74904e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2762 | 1.2762 | 1.2762 | 0.0 | 2.90 Output | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 0.01 Modify | 0.051607 | 0.051607 | 0.051607 | 0.0 | 0.12 Other | | 3.074 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14179068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14179068 -0.0065496334 -0.0065496334 -0.005693325 0.001229139 0.00028792229 -0.018597036 -0.0065496334 0 14179100 -0.0065496531 -0.0065496531 -6.3942616e-05 0.00058235624 0.00039336225 -0.0011675463 -0.0065496531 0 14179200 -0.0065496694 -0.0065496694 -4.8748352e-06 -1.1839266e-06 -1.0172994e-05 -3.2675847e-06 -0.0065496694 0 14179300 -0.0065496851 -0.0065496851 -4.7480571e-06 -1.7034045e-06 -9.9411394e-06 -2.5996274e-06 -0.0065496851 0 14179400 -0.0065497002 -0.0065497002 -4.6265176e-06 -1.6673291e-06 -9.7595895e-06 -2.4526342e-06 -0.0065497002 0 14179500 -0.0065497149 -0.0065497149 -4.5092225e-06 -1.6314046e-06 -9.5824524e-06 -2.3138104e-06 -0.0065497149 0 14179600 -0.006549729 -0.006549729 -4.3959918e-06 -1.5965621e-06 -9.4089313e-06 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-0.00655024060953 Force two-norm initial, final = 5.09699e-05 4.77358e-06 Force max component initial, final = 4.91994e-05 1.13924e-06 Final line search alpha, max atom move = 1 1.13924e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.689 | 39.689 | 39.689 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0346 | 1.0346 | 1.0346 | 0.0 | 2.35 Output | 0.040129 | 0.040129 | 0.040129 | 0.0 | 0.09 Modify | 0.067818 | 0.067818 | 0.067818 | 0.0 | 0.15 Other | | 3.245 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14189068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14189068 -0.0065544112 -0.0065544112 -0.0059787853 0.00082079697 0.00057118634 -0.019328339 -0.0065544112 0 14189100 -0.0065544326 -0.0065544326 -6.6149215e-05 0.00055551247 0.00046184292 -0.001215803 -0.0065544326 0 14189200 -0.0065544508 -0.0065544508 -4.7519773e-06 3.5646713e-07 -1.033022e-05 -4.2821785e-06 -0.0065544508 0 14189300 -0.0065544685 -0.0065544685 -4.6299435e-06 -8.480271e-08 -1.0236306e-05 -3.5687215e-06 -0.0065544685 0 14189400 -0.0065544855 -0.0065544855 -4.5127877e-06 -7.6324442e-08 -1.0056646e-05 -3.4053923e-06 -0.0065544855 0 14189500 -0.006554502 -0.006554502 -4.3997492e-06 -6.7828133e-08 -9.8809086e-06 -3.2505108e-06 -0.006554502 0 14189600 -0.006554518 -0.006554518 -4.2906533e-06 -5.9932378e-08 -9.708634e-06 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-2.7960278e-07 -0.0065551147 0 14198600 -0.0065551178 -0.0065551178 -9.4723633e-07 -1.171124e-08 -2.5529234e-06 -2.7707437e-07 -0.0065551178 0 14198700 -0.0065551209 -0.0065551209 -9.367447e-07 -1.2097631e-08 -2.52352e-06 -2.7461643e-07 -0.0065551209 0 14198800 -0.006555124 -0.006555124 -9.2644492e-07 -1.2474163e-08 -2.4946351e-06 -2.7222546e-07 -0.006555124 0 14198900 -0.006555127 -0.006555127 -9.1633235e-07 -1.2840927e-08 -2.4662579e-06 -2.6989819e-07 -0.006555127 0 14199000 -0.00655513 -0.00655513 -9.0640243e-07 -1.3198031e-08 -2.4383778e-06 -2.6763146e-07 -0.00655513 0 14199068 -0.006555132 -0.006555132 -8.9975217e-07 -1.3435397e-08 -2.419698e-06 -2.6612316e-07 -0.006555132 0 Loop time of 44.0316 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655441120246 -0.00655513197327 -0.00655513200289 Force two-norm initial, final = 5.29599e-05 5.4421e-06 Force max component initial, final = 5.11082e-05 1.28781e-06 Final line search alpha, max atom move = 1 1.28781e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98594 | 0.98594 | 0.98594 | 0.0 | 2.24 Output | 0.0034275 | 0.0034275 | 0.0034275 | 0.0 | 0.01 Modify | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.07 Other | | 3.477 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14199068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14199068 -0.0065591433 -0.0065591433 -0.0056519544 0.00017148719 0.00095138109 -0.018078732 -0.0065591433 0 14199100 -0.0065591628 -0.0065591628 -6.1657908e-05 0.00044676353 0.00050648115 -0.0011382184 -0.0065591628 0 14199200 -0.0065591814 -0.0065591814 -4.2567539e-06 1.7114667e-06 -9.7098673e-06 -4.7718609e-06 -0.0065591814 0 14199300 -0.0065591993 -0.0065591993 -4.1481705e-06 1.4667302e-06 -9.8198705e-06 -4.0913712e-06 -0.0065591993 0 14199400 -0.0065592167 -0.0065592167 -4.0437522e-06 1.4497601e-06 -9.6510333e-06 -3.9299835e-06 -0.0065592167 0 14199500 -0.0065592336 -0.0065592336 -3.9430732e-06 1.4326931e-06 -9.485348e-06 -3.7765647e-06 -0.0065592336 0 14199600 -0.00655925 -0.00655925 -3.8459732e-06 1.4154798e-06 -9.3229112e-06 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-0.006559899 -0.006559899 -9.0580455e-07 3.8274875e-07 -2.5415647e-06 -5.5859774e-07 -0.006559899 0 14208700 -0.0065599026 -0.0065599026 -8.965445e-07 3.7780007e-07 -2.5133758e-06 -5.5405776e-07 -0.0065599026 0 14208800 -0.0065599062 -0.0065599062 -8.8744895e-07 3.7294148e-07 -2.4856777e-06 -5.496106e-07 -0.0065599062 0 14208900 -0.0065599097 -0.0065599097 -8.7851393e-07 3.6817124e-07 -2.4584604e-06 -5.4525264e-07 -0.0065599097 0 14209000 -0.0065599132 -0.0065599132 -8.6973551e-07 3.6348766e-07 -2.4317138e-06 -5.4098038e-07 -0.0065599132 0 14209068 -0.0065599156 -0.0065599156 -8.6385371e-07 3.6035147e-07 -2.4137901e-06 -5.3812253e-07 -0.0065599156 0 Loop time of 44.0776 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655914327777 -0.00655991555936 -0.00655991559404 Force two-norm initial, final = 4.97804e-05 5.88853e-06 Force max component initial, final = 4.77791e-05 1.36981e-06 Final line search alpha, max atom move = 1 1.36981e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.945 | 39.945 | 39.945 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0359 | 1.0359 | 1.0359 | 0.0 | 2.35 Output | 0.0034122 | 0.0034122 | 0.0034122 | 0.0 | 0.01 Modify | 0.092435 | 0.092435 | 0.092435 | 0.0 | 0.21 Other | | 3.001 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14209068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14209068 -0.0065636098 -0.0065636098 -0.005126275 -0.00067431504 0.0015225617 -0.016227072 -0.0065636098 0 14209100 -0.0065636262 -0.0065636262 -5.4921961e-05 0.00028935589 0.00056672409 -0.0010208459 -0.0065636262 0 14209200 -0.0065636432 -0.0065636432 -3.452912e-06 2.4297886e-06 -8.1380419e-06 -4.6504829e-06 -0.0065636432 0 14209300 -0.0065636596 -0.0065636596 -3.3664866e-06 2.4932748e-06 -8.5448499e-06 -4.0478847e-06 -0.0065636596 0 14209400 -0.0065636756 -0.0065636756 -3.2831153e-06 2.4587667e-06 -8.3994168e-06 -3.9086958e-06 -0.0065636756 0 14209500 -0.0065636911 -0.0065636911 -3.2027905e-06 2.4237235e-06 -8.2559562e-06 -3.7761387e-06 -0.0065636911 0 14209600 -0.0065637062 -0.0065637062 -3.1253799e-06 2.3889263e-06 -8.1153634e-06 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final = 4.28646e-05 1.3849e-06 Final line search alpha, max atom move = 1 1.3849e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.731 | 39.731 | 39.731 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1178 | 1.1178 | 1.1178 | 0.0 | 2.55 Output | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 0.01 Modify | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.11 Other | | 3.011 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14219068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14219068 -0.0065674252 -0.0065674252 -0.004197531 -0.0016992233 0.0022396918 -0.013133061 -0.0065674252 0 14219100 -0.006567437 -0.006567437 -4.4135014e-05 6.9019847e-05 0.00062166065 -0.00082308554 -0.006567437 0 14219200 -0.0065674504 -0.0065674504 -2.4534105e-06 2.0874119e-06 -5.6282437e-06 -3.8193996e-06 -0.0065674504 0 14219300 -0.0065674634 -0.0065674634 -2.3952315e-06 2.5814453e-06 -6.411604e-06 -3.3555358e-06 -0.0065674634 0 14219400 -0.0065674761 -0.0065674761 -2.3387164e-06 2.5434603e-06 -6.3030312e-06 -3.2565782e-06 -0.0065674761 0 14219500 -0.0065674884 -0.0065674884 -2.284302e-06 2.5040891e-06 -6.1947939e-06 -3.1622011e-06 -0.0065674884 0 14219600 -0.0065675004 -0.0065675004 -2.2318961e-06 2.4652002e-06 -6.0888216e-06 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component initial, final = 3.46767e-05 1.31301e-06 Final line search alpha, max atom move = 1 1.31301e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2443 | 1.2443 | 1.2443 | 0.0 | 2.81 Output | 0.0048089 | 0.0048089 | 0.0048089 | 0.0 | 0.01 Modify | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.29 Other | | 3.383 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14229068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14229068 -0.00657019 -0.00657019 -0.0028809813 -0.0028033911 0.0030515325 -0.0088910854 -0.00657019 0 14229100 -0.006570197 -0.006570197 -2.9792907e-05 -0.00019890159 0.00066205292 -0.00055253005 -0.006570197 0 14229200 -0.0065702057 -0.0065702057 -1.4689707e-06 6.8136863e-07 -2.5941179e-06 -2.4941627e-06 -0.0065702057 0 14229300 -0.0065702141 -0.0065702141 -1.4393078e-06 1.6940167e-06 -3.8003007e-06 -2.2116394e-06 -0.0065702141 0 14229400 -0.0065702224 -0.0065702224 -1.4098841e-06 1.6689313e-06 -3.7380751e-06 -2.1605085e-06 -0.0065702224 0 14229500 -0.0065702304 -0.0065702304 -1.381541e-06 1.641164e-06 -3.6741401e-06 -2.1116468e-06 -0.0065702304 0 14229600 -0.0065702384 -0.0065702384 -1.3542317e-06 1.6138401e-06 -3.6116243e-06 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component initial, final = 2.34681e-05 1.14512e-06 Final line search alpha, max atom move = 1 1.14512e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.396 | 39.396 | 39.396 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1624 | 1.1624 | 1.1624 | 0.0 | 2.63 Output | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.10 Modify | 0.072108 | 0.072108 | 0.072108 | 0.0 | 0.16 Other | | 3.446 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14239068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14239068 -0.0065713998 -0.0065713998 -0.0009754252 -0.0035755848 0.0040128352 -0.003363526 -0.0065713998 0 14239100 -0.0065714034 -0.0065714034 -1.0158288e-05 -0.00047921045 0.00066375819 -0.00021502261 -0.0065714034 0 14239200 -0.0065714077 -0.0065714077 -7.0468665e-07 -1.07934e-06 1.4266881e-07 -1.1773887e-06 -0.0065714077 0 14239300 -0.0065714119 -0.0065714119 -6.9639187e-07 4.4300038e-07 -1.4428397e-06 -1.0893363e-06 -0.0065714119 0 14239400 -0.0065714161 -0.0065714161 -6.8726447e-07 4.3906912e-07 -1.4246516e-06 -1.0762109e-06 -0.0065714161 0 14239500 -0.0065714202 -0.0065714202 -6.784201e-07 4.3096552e-07 -1.4026808e-06 -1.063545e-06 -0.0065714202 0 14239600 -0.0065714243 -0.0065714243 -6.6984942e-07 4.2301286e-07 -1.3812093e-06 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-0.0065716878 -3.463208e-07 1.0801045e-07 -5.3156537e-07 -6.1540748e-07 -0.0065716878 0 14248700 -0.00657169 -0.00657169 -3.4466337e-07 1.0683198e-07 -5.2791029e-07 -6.1291181e-07 -0.00657169 0 14248800 -0.0065716923 -0.0065716923 -3.4302278e-07 1.0567569e-07 -5.2430979e-07 -6.1043424e-07 -0.0065716923 0 14248900 -0.0065716945 -0.0065716945 -3.4139869e-07 1.0454109e-07 -5.2076268e-07 -6.0797449e-07 -0.0065716945 0 14249000 -0.0065716968 -0.0065716968 -3.397908e-07 1.034277e-07 -5.1726782e-07 -6.0553228e-07 -0.0065716968 0 14249068 -0.0065716983 -0.0065716983 -3.3870655e-07 1.0268244e-07 -5.1492061e-07 -6.038815e-07 -0.0065716983 0 Loop time of 44.0094 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065713998037 -0.00657169826731 -0.00657169828955 Force two-norm initial, final = 1.79775e-05 4.71499e-06 Force max component initial, final = 1.05894e-05 9.10688e-07 Final line search alpha, max atom move = 1 9.10688e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1951 | 1.1951 | 1.1951 | 0.0 | 2.72 Output | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.01 Modify | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.26 Other | | 3.153 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14249068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14249068 -0.0065714568 -0.0065714568 0.00028274147 -0.0045980107 0.0044531739 0.00099306128 -0.0065714568 0 14249100 -0.00657146 -0.00657146 2.5904309e-06 -0.00071774903 0.00065823434 6.7285978e-05 -0.00657146 0 14249200 -0.0065714622 -0.0065714622 -3.0220895e-07 -2.0636955e-06 1.708544e-06 -5.5147535e-07 -0.0065714622 0 14249300 -0.0065714643 -0.0065714643 -3.024546e-07 -1.3083866e-07 -1.8450704e-07 -5.920181e-07 -0.0065714643 0 14249400 -0.0065714663 -0.0065714663 -3.0147975e-07 -1.2529311e-07 -1.9014205e-07 -5.8900407e-07 -0.0065714663 0 14249500 -0.0065714684 -0.0065714684 -3.0050509e-07 -1.2507984e-07 -1.9045072e-07 -5.8598472e-07 -0.0065714684 0 14249600 -0.0065714705 -0.0065714705 -2.995339e-07 -1.2487588e-07 -1.9071554e-07 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-9.898101e-08 -1.6501628e-07 -4.1098595e-07 -0.0065716273 0 14258600 -0.0065716288 -0.0065716288 -2.2429661e-07 -9.8691805e-08 -1.6456715e-07 -4.0963087e-07 -0.0065716288 0 14258700 -0.0065716303 -0.0065716303 -2.2360187e-07 -9.8403498e-08 -1.6411846e-07 -4.0828364e-07 -0.0065716303 0 14258800 -0.0065716318 -0.0065716318 -2.2291019e-07 -9.8116124e-08 -1.6367028e-07 -4.0694418e-07 -0.0065716318 0 14258900 -0.0065716333 -0.0065716333 -2.2222158e-07 -9.7829694e-08 -1.6322265e-07 -4.0561239e-07 -0.0065716333 0 14259000 -0.0065716348 -0.0065716348 -2.21536e-07 -9.7544196e-08 -1.6277561e-07 -4.0428819e-07 -0.0065716348 0 14259068 -0.0065716358 -0.0065716358 -2.2107154e-07 -9.7350603e-08 -1.6247197e-07 -4.0339204e-07 -0.0065716358 0 Loop time of 44.1393 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657145684308 -0.00657163575296 -0.0065716357678 Force two-norm initial, final = 1.76993e-05 3.85106e-06 Force max component initial, final = 1.21325e-05 7.32674e-07 Final line search alpha, max atom move = 1 7.32674e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93646 | 0.93646 | 0.93646 | 0.0 | 2.12 Output | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.01 Modify | 0.031283 | 0.031283 | 0.031283 | 0.0 | 0.07 Other | | 3.543 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14259068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14259068 -0.006570247 -0.006570247 0.0018287769 -0.0047641953 0.0049853709 0.0052651552 -0.006570247 0 14259100 -0.0065702515 -0.0065702515 1.7891996e-05 -0.00087251873 0.00061030398 0.00031589074 -0.0065702515 0 14259200 -0.0065702536 -0.0065702536 -1.3400893e-07 -1.5236697e-06 1.8411844e-06 -7.1954148e-07 -0.0065702536 0 14259300 -0.0065702556 -0.0065702556 -1.3282005e-07 5.969569e-07 -1.6659381e-07 -8.2882324e-07 -0.0065702556 0 14259400 -0.0065702575 -0.0065702575 -1.3078162e-07 5.8245297e-07 -1.6782126e-07 -8.0697657e-07 -0.0065702575 0 14259500 -0.0065702594 -0.0065702594 -1.2894352e-07 5.6269207e-07 -1.6341002e-07 -7.8611261e-07 -0.0065702594 0 14259600 -0.0065702613 -0.0065702613 -1.2729312e-07 5.4347647e-07 -1.591576e-07 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two-norm initial, final = 2.33435e-05 3.02279e-06 Force max component initial, final = 1.38928e-05 5.74311e-07 Final line search alpha, max atom move = 1 5.74311e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.662 | 39.662 | 39.662 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2449 | 1.2449 | 1.2449 | 0.0 | 2.83 Output | 0.0402 | 0.0402 | 0.0402 | 0.0 | 0.09 Modify | 0.092363 | 0.092363 | 0.092363 | 0.0 | 0.21 Other | | 2.9 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14269068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14269068 -0.0065685231 -0.0065685231 0.002419532 -0.0054518315 0.0047270218 0.0079834057 -0.0065685231 0 14269100 -0.0065685297 -0.0065685297 2.3799613e-05 -0.00098443195 0.00055599173 0.00049983905 -0.0065685297 0 14269200 -0.0065685328 -0.0065685328 -4.3116759e-08 1.3915661e-07 1.0796144e-06 -1.3481213e-06 -0.0065685328 0 14269300 -0.0065685356 -0.0065685356 -3.7974963e-08 2.32932e-06 -9.6294881e-07 -1.4802961e-06 -0.0065685356 0 14269400 -0.0065685383 -0.0065685383 -3.2626071e-08 2.2685778e-06 -9.3960843e-07 -1.4268476e-06 -0.0065685383 0 14269500 -0.0065685409 -0.0065685409 -2.7820753e-08 2.2037274e-06 -9.1117244e-07 -1.3760172e-06 -0.0065685409 0 14269600 -0.0065685434 -0.0065685434 -2.3519479e-08 2.1407983e-06 -8.8372977e-07 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final = 2.10673e-05 4.49621e-07 Final line search alpha, max atom move = 1 4.49621e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.675 | 39.675 | 39.675 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94347 | 0.94347 | 0.94347 | 0.0 | 2.14 Output | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.05 Modify | 0.031178 | 0.031178 | 0.031178 | 0.0 | 0.07 Other | | 3.32 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14279068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14279068 -0.0065666027 -0.0065666027 0.0026796503 -0.0054777271 0.0047248793 0.0087917988 -0.0065666027 0 14279100 -0.0065666102 -0.0065666102 2.6454692e-05 -0.00099922151 0.00053643114 0.00054215445 -0.0065666102 0 14279200 -0.006566614 -0.006566614 6.8972942e-08 2.1104899e-06 1.0242244e-07 -2.0059935e-06 -0.006566614 0 14279300 -0.0065666176 -0.0065666176 7.5425435e-08 4.2442971e-06 -1.9175166e-06 -2.1005042e-06 -0.0065666176 0 14279400 -0.0065666209 -0.0065666209 8.1426973e-08 4.1308103e-06 -1.8658827e-06 -2.0206467e-06 -0.0065666209 0 14279500 -0.0065666242 -0.0065666242 8.6689311e-08 4.0149333e-06 -1.8100709e-06 -1.9447945e-06 -0.0065666242 0 14279600 -0.0065666273 -0.0065666273 9.1271465e-08 3.9026531e-06 -1.7562243e-06 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-0.0065667171 0 14288700 -0.0065667175 -0.0065667175 -5.1267897e-10 4.215499e-07 -1.9642896e-07 -2.2665898e-07 -0.0065667175 0 14288800 -0.0065667179 -0.0065667179 -1.2198418e-09 4.1264334e-07 -1.9266272e-07 -2.2364014e-07 -0.0065667179 0 14288900 -0.0065667183 -0.0065667183 -1.9114267e-09 4.0394043e-07 -1.8898297e-07 -2.2069174e-07 -0.0065667183 0 14289000 -0.0065667187 -0.0065667187 -2.5877771e-09 3.9543567e-07 -1.8538733e-07 -2.1781167e-07 -0.0065667187 0 14289068 -0.006566719 -0.006566719 -3.0391652e-09 3.897629e-07 -1.8298916e-07 -2.1589123e-07 -0.006566719 0 Loop time of 43.9314 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660270373 -0.00656671900704 -0.00656671901115 Force two-norm initial, final = 3.07e-05 2.02925e-06 Force max component initial, final = 2.32038e-05 3.68301e-07 Final line search alpha, max atom move = 1 3.68301e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.677 | 39.677 | 39.677 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91373 | 0.91373 | 0.91373 | 0.0 | 2.08 Output | 0.0034833 | 0.0034833 | 0.0034833 | 0.0 | 0.01 Modify | 0.010838 | 0.010838 | 0.010838 | 0.0 | 0.02 Other | | 3.326 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14289068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14289068 -0.0065644724 -0.0065644724 0.0030313244 -0.0041337463 0.0038197895 0.0094079301 -0.0065644724 0 14289100 -0.0065644791 -0.0065644791 3.0157198e-05 -0.00082920607 0.00035394636 0.0005657313 -0.0065644791 0 14289200 -0.006564483 -0.006564483 2.0454086e-07 4.0350374e-06 -1.0757216e-06 -2.3456932e-06 -0.006564483 0 14289300 -0.0065644868 -0.0065644868 2.0872178e-07 5.6326241e-06 -2.5699641e-06 -2.4364946e-06 -0.0065644868 0 14289400 -0.0065644903 -0.0065644903 2.1199052e-07 5.4805984e-06 -2.498863e-06 -2.3457639e-06 -0.0065644903 0 14289500 -0.0065644936 -0.0065644936 2.1457884e-07 5.3288592e-06 -2.4256355e-06 -2.2594871e-06 -0.0065644936 0 14289600 -0.0065644969 -0.0065644969 2.1654774e-07 5.1819411e-06 -2.3549843e-06 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-2.598999e-07 -0.0065645857 0 14298700 -0.006564586 -0.006564586 3.7343819e-08 6.6654627e-07 -2.9843962e-07 -2.560752e-07 -0.006564586 0 14298800 -0.0065645864 -0.0065645864 3.6390273e-08 6.5487489e-07 -2.9336595e-07 -2.5233811e-07 -0.0065645864 0 14298900 -0.0065645867 -0.0065645867 3.5457042e-08 6.4346294e-07 -2.8840571e-07 -2.486861e-07 -0.0065645867 0 14299000 -0.0065645871 -0.0065645871 3.4543665e-08 6.3230345e-07 -2.8355579e-07 -2.4511666e-07 -0.0065645871 0 14299068 -0.0065645873 -0.0065645873 3.3933664e-08 6.2485571e-07 -2.8031932e-07 -2.427354e-07 -0.0065645873 0 Loop time of 43.8688 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656447238156 -0.00656458730639 -0.00656458730982 Force two-norm initial, final = 2.96455e-05 1.85095e-06 Force max component initial, final = 2.4834e-05 2.9219e-07 Final line search alpha, max atom move = 1 2.9219e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3216 | 1.3216 | 1.3216 | 0.0 | 3.01 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.051531 | 0.051531 | 0.051531 | 0.0 | 0.12 Other | | 3.233 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14299068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14299068 -0.006562846 -0.006562846 0.0023467857 -0.0037190142 0.0030168858 0.0077424856 -0.006562846 0 14299100 -0.0065628508 -0.0065628508 2.352074e-05 -0.00069995094 0.0002976777 0.00047283545 -0.0065628508 0 14299200 -0.006562854 -0.006562854 3.2368742e-07 4.5630992e-06 -1.3911829e-06 -2.200854e-06 -0.006562854 0 14299300 -0.006562857 -0.006562857 3.2297982e-07 5.8762226e-06 -2.6467173e-06 -2.2605659e-06 -0.006562857 0 14299400 -0.0065628599 -0.0065628599 3.213205e-07 5.7187291e-06 -2.5745401e-06 -2.1802275e-06 -0.0065628599 0 14299500 -0.0065628626 -0.0065628626 3.1925824e-07 5.5624321e-06 -2.5009217e-06 -2.1037358e-06 -0.0065628626 0 14299600 -0.0065628652 -0.0065628652 3.1683797e-07 5.4111273e-06 -2.4298517e-06 -2.0307617e-06 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-0.0065629369 6.6581229e-08 8.8790948e-07 -3.9091061e-07 -2.9725519e-07 -0.0065629369 0 14307900 -0.0065629372 -0.0065629372 6.5302822e-08 8.7302887e-07 -3.8442995e-07 -2.9269046e-07 -0.0065629372 0 14308000 -0.0065629375 -0.0065629375 6.405264e-08 8.584884e-07 -3.7809818e-07 -2.8823229e-07 -0.0065629375 0 14308100 -0.0065629378 -0.0065629378 6.283e-08 8.4427862e-07 -3.7191112e-07 -2.838775e-07 -0.0065629378 0 14308200 -0.0065629382 -0.0065629382 6.1634203e-08 8.3039035e-07 -3.6586471e-07 -2.7962303e-07 -0.0065629382 0 14308300 -0.0065629385 -0.0065629385 6.0464595e-08 8.168147e-07 -3.5995502e-07 -2.754659e-07 -0.0065629385 0 14308400 -0.0065629388 -0.0065629388 5.9320546e-08 8.0354309e-07 -3.5417824e-07 -2.7140321e-07 -0.0065629388 0 14308500 -0.0065629391 -0.0065629391 5.820141e-08 7.9056714e-07 -3.4853068e-07 -2.6743223e-07 -0.0065629391 0 14308600 -0.0065629394 -0.0065629394 5.7106566e-08 7.7787877e-07 -3.4300879e-07 -2.6355028e-07 -0.0065629394 0 14308700 -0.0065629397 -0.0065629397 5.6035411e-08 7.6547013e-07 -3.376091e-07 -2.597548e-07 -0.0065629397 0 14308800 -0.00656294 -0.00656294 5.4987358e-08 7.5333363e-07 -3.3232827e-07 -2.5604329e-07 -0.00656294 0 14308900 -0.0065629403 -0.0065629403 5.3961833e-08 7.4146189e-07 -3.2716304e-07 -2.5241336e-07 -0.0065629403 0 14309000 -0.0065629406 -0.0065629406 5.2958291e-08 7.2984778e-07 -3.2211025e-07 -2.4886266e-07 -0.0065629406 0 14309068 -0.0065629408 -0.0065629408 5.2288142e-08 7.2209379e-07 -3.1873704e-07 -2.4649231e-07 -0.0065629408 0 Loop time of 44.1058 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656284600836 -0.00656294080845 -0.00656294081136 Force two-norm initial, final = 2.47212e-05 1.70482e-06 Force max component initial, final = 2.04416e-05 2.98109e-07 Final line search alpha, max atom move = 1 2.98109e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92536 | 0.92536 | 0.92536 | 0.0 | 2.10 Output | 0.064561 | 0.064561 | 0.064561 | 0.0 | 0.15 Modify | 0.092308 | 0.092308 | 0.092308 | 0.0 | 0.21 Other | | 3.596 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14309068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14309068 -0.0065614057 -0.0065614057 0.0021145324 -0.0024950042 0.0022873999 0.0065512016 -0.0065614057 0 14309100 -0.0065614088 -0.0065614088 2.1329324e-05 -0.00051400921 0.0001876108 0.00039038639 -0.0065614088 0 14309200 -0.006561411 -0.006561411 3.7473598e-07 4.3770169e-06 -1.4758614e-06 -1.7769475e-06 -0.006561411 0 14309300 -0.0065614131 -0.0065614131 3.7011314e-07 5.2787351e-06 -2.333754e-06 -1.8346417e-06 -0.0065614131 0 14309400 -0.0065614151 -0.0065614151 3.6478527e-07 5.1404503e-06 -2.2719775e-06 -1.7741169e-06 -0.0065614151 0 14309500 -0.006561417 -0.006561417 3.5933533e-07 5.0038477e-06 -2.2095101e-06 -1.7163316e-06 -0.006561417 0 14309600 -0.0065614189 -0.0065614189 3.5378803e-07 4.8715625e-06 -2.1491417e-06 -1.6610567e-06 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-0.0065614709 -0.0065614709 8.5343926e-08 1.0117972e-06 -4.3928824e-07 -3.1647714e-07 -0.0065614709 0 14317000 -0.0065614712 -0.0065614712 8.3837138e-08 9.9516241e-07 -4.3209719e-07 -3.1155381e-07 -0.0065614712 0 14317100 -0.0065614715 -0.0065614715 8.2364548e-08 9.7891591e-07 -4.2507478e-07 -3.0674749e-07 -0.0065614715 0 14317200 -0.0065614718 -0.0065614718 8.0925301e-08 9.6304665e-07 -4.1821617e-07 -3.0205457e-07 -0.0065614718 0 14317300 -0.0065614721 -0.0065614721 7.9518535e-08 9.4754395e-07 -4.1151669e-07 -2.9747165e-07 -0.0065614721 0 14317400 -0.0065614724 -0.0065614724 7.814344e-08 9.3239749e-07 -4.0497179e-07 -2.9299538e-07 -0.0065614724 0 14317500 -0.0065614727 -0.0065614727 7.6799185e-08 9.1759726e-07 -3.9857711e-07 -2.886226e-07 -0.0065614727 0 14317600 -0.006561473 -0.006561473 7.548501e-08 9.0313358e-07 -3.9232838e-07 -2.8435018e-07 -0.006561473 0 14317700 -0.0065614733 -0.0065614733 7.420013e-08 8.8899704e-07 -3.862215e-07 -2.8017516e-07 -0.0065614733 0 14317800 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-0.006561476 -0.006561476 6.28069e-08 7.637556e-07 -3.3213786e-07 -2.4319703e-07 -0.006561476 0 14318800 -0.0065614762 -0.0065614762 6.1798819e-08 7.5267491e-07 -3.2735431e-07 -2.3992414e-07 -0.0065614762 0 14318900 -0.0065614765 -0.0065614765 6.081219e-08 7.4182889e-07 -3.2267227e-07 -2.3672006e-07 -0.0065614765 0 14319000 -0.0065614767 -0.0065614767 5.9846493e-08 7.3121133e-07 -3.1808902e-07 -2.3358283e-07 -0.0065614767 0 14319068 -0.0065614769 -0.0065614769 5.9201497e-08 7.2411876e-07 -3.1502749e-07 -2.3148678e-07 -0.0065614769 0 Loop time of 44.1233 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656140569848 -0.00656147689819 -0.00656147690064 Force two-norm initial, final = 2.00569e-05 1.56775e-06 Force max component initial, final = 1.7299e-05 3.04174e-07 Final line search alpha, max atom move = 1 3.04174e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2562 | 1.2562 | 1.2562 | 0.0 | 2.85 Output | 0.0034037 | 0.0034037 | 0.0034037 | 0.0 | 0.01 Modify | 0.047625 | 0.047625 | 0.047625 | 0.0 | 0.11 Other | | 3.517 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14319068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14319068 -0.0065604731 -0.0065604731 0.0013950241 -0.0015830235 0.0014497609 0.0043183348 -0.0065604731 0 14319100 -0.0065604745 -0.0065604745 1.4170189e-05 -0.0003287702 0.00011433832 0.00025694245 -0.0065604745 0 14319200 -0.0065604756 -0.0065604756 3.3274154e-07 3.2868752e-06 -1.1312936e-06 -1.157357e-06 -0.0065604756 0 14319300 -0.0065604767 -0.0065604767 3.26707e-07 3.8481977e-06 -1.6684259e-06 -1.1996508e-06 -0.0065604767 0 14319400 -0.0065604778 -0.0065604778 3.2026519e-07 3.7515475e-06 -1.6265731e-06 -1.1641788e-06 -0.0065604778 0 14319500 -0.0065604788 -0.0065604788 3.1389325e-07 3.6561787e-06 -1.5843123e-06 -1.1301866e-06 -0.0065604788 0 14319600 -0.0065604798 -0.0065604798 3.0759866e-07 3.5637508e-06 -1.543409e-06 -1.0975458e-06 -0.0065604798 0 14319700 -0.0065604808 -0.0065604808 3.0138635e-07 3.4741687e-06 -1.5038186e-06 -1.0661911e-06 -0.0065604808 0 14319800 -0.0065604817 -0.0065604817 2.952606e-07 3.3873362e-06 -1.4654932e-06 -1.0360611e-06 -0.0065604817 0 14319900 -0.0065604826 -0.0065604826 2.8922504e-07 3.3031601e-06 -1.4283871e-06 -1.0070978e-06 -0.0065604826 0 14320000 -0.0065604834 -0.0065604834 2.8328279e-07 3.2215509e-06 -1.3924562e-06 -9.7924641e-07 -0.0065604834 0 14320100 -0.0065604842 -0.0065604842 2.7743643e-07 3.1424223e-06 -1.3576581e-06 -9.5245491e-07 -0.0065604842 0 14320200 -0.006560485 -0.006560485 2.716881e-07 3.0656909e-06 -1.3239524e-06 -9.2667428e-07 -0.006560485 0 14320300 -0.0065604858 -0.0065604858 2.6603953e-07 2.9912766e-06 -1.2913e-06 -9.0185801e-07 -0.0065604858 0 14320400 -0.0065604866 -0.0065604866 2.6049204e-07 2.9191019e-06 -1.2596636e-06 -8.7796211e-07 -0.0065604866 0 14320500 -0.0065604873 -0.0065604873 2.5504662e-07 2.8490921e-06 -1.2290073e-06 -8.5494491e-07 -0.0065604873 0 14320600 -0.006560488 -0.006560488 2.4970394e-07 2.7811752e-06 -1.1992965e-06 -8.3276692e-07 -0.006560488 0 14320700 -0.0065604887 -0.0065604887 2.444644e-07 2.7152819e-06 -1.1704981e-06 -8.113907e-07 -0.0065604887 0 14320800 -0.0065604893 -0.0065604893 2.3932813e-07 2.6513452e-06 -1.1425801e-06 -7.9078074e-07 -0.0065604893 0 14320900 -0.00656049 -0.00656049 2.3429504e-07 2.5893005e-06 -1.115512e-06 -7.7090339e-07 -0.00656049 0 14321000 -0.0065604906 -0.0065604906 2.2936482e-07 2.5290855e-06 -1.0892643e-06 -7.5172671e-07 -0.0065604906 0 14321100 -0.0065604912 -0.0065604912 2.2453697e-07 2.47064e-06 -1.0638087e-06 -7.3322038e-07 -0.0065604912 0 14321200 -0.0065604918 -0.0065604918 2.1981085e-07 2.413906e-06 -1.0391179e-06 -7.1535558e-07 -0.0065604918 0 14321300 -0.0065604924 -0.0065604924 2.1518564e-07 2.3588276e-06 -1.0151657e-06 -6.98105e-07 -0.0065604924 0 14321400 -0.006560493 -0.006560493 2.1066042e-07 2.3053507e-06 -9.9192687e-07 -6.8144261e-07 -0.006560493 0 14321500 -0.0065604935 -0.0065604935 2.0623412e-07 2.2534233e-06 -9.693772e-07 -6.6534373e-07 -0.0065604935 0 14321600 -0.006560494 -0.006560494 2.0190559e-07 2.202995e-06 -9.4749332e-07 -6.4978488e-07 -0.006560494 0 14321700 -0.0065604946 -0.0065604946 1.9767358e-07 2.1540172e-06 -9.2625275e-07 -6.3474372e-07 -0.0065604946 0 14321800 -0.0065604951 -0.0065604951 1.9353675e-07 2.1064431e-06 -9.0563385e-07 -6.2019896e-07 -0.0065604951 0 14321900 -0.0065604956 -0.0065604956 1.8949373e-07 2.0602274e-06 -8.8561576e-07 -6.0613041e-07 -0.0065604956 0 14322000 -0.0065604961 -0.0065604961 1.8554305e-07 2.0153264e-06 -8.6617844e-07 -5.9251876e-07 -0.0065604961 0 14322100 -0.0065604965 -0.0065604965 1.8168321e-07 1.9716979e-06 -8.4730256e-07 -5.7934568e-07 -0.0065604965 0 14322200 -0.006560497 -0.006560497 1.7791269e-07 1.9293012e-06 -8.2896949e-07 -5.6659367e-07 -0.006560497 0 14322300 -0.0065604975 -0.0065604975 1.7422989e-07 1.888097e-06 -8.1116129e-07 -5.5424607e-07 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0 14323300 -0.0065605015 -0.0065605015 1.418682e-07 1.5338915e-06 -6.5843611e-07 -4.4985079e-07 -0.0065605015 0 14323400 -0.0065605019 -0.0065605019 1.390425e-07 1.5035613e-06 -6.4538706e-07 -4.4104677e-07 -0.0065605019 0 14323500 -0.0065605023 -0.0065605023 1.3628495e-07 1.4740441e-06 -6.3269185e-07 -4.324974e-07 -0.0065605023 0 14323600 -0.0065605026 -0.0065605026 1.3359396e-07 1.4453146e-06 -6.2033928e-07 -4.2419348e-07 -0.0065605026 0 14323700 -0.006560503 -0.006560503 1.3096796e-07 1.4173487e-06 -6.0831856e-07 -4.161262e-07 -0.006560503 0 14323800 -0.0065605033 -0.0065605033 1.2840544e-07 1.3901227e-06 -5.9661926e-07 -4.082871e-07 -0.0065605033 0 14323900 -0.0065605037 -0.0065605037 1.2590485e-07 1.363614e-06 -5.8523129e-07 -4.0066812e-07 -0.0065605037 0 14324000 -0.006560504 -0.006560504 1.2346472e-07 1.3378006e-06 -5.7414495e-07 -3.9326152e-07 -0.006560504 0 14324100 -0.0065605043 -0.0065605043 1.2108357e-07 1.3126614e-06 -5.6335086e-07 -3.8605985e-07 -0.0065605043 0 14324200 -0.0065605046 -0.0065605046 1.1875996e-07 1.2881758e-06 -5.5283995e-07 -3.7905599e-07 -0.0065605046 0 14324300 -0.006560505 -0.006560505 1.1649246e-07 1.264324e-06 -5.4260346e-07 -3.7224314e-07 -0.006560505 0 14324400 -0.0065605053 -0.0065605053 1.1427969e-07 1.2410867e-06 -5.3263294e-07 -3.6561473e-07 -0.0065605053 0 14324500 -0.0065605056 -0.0065605056 1.1212028e-07 1.2184455e-06 -5.2292021e-07 -3.5916446e-07 -0.0065605056 0 14324600 -0.0065605059 -0.0065605059 1.1001289e-07 1.1963824e-06 -5.1345741e-07 -3.5288634e-07 -0.0065605059 0 14324700 -0.0065605062 -0.0065605062 1.0795621e-07 1.17488e-06 -5.0423687e-07 -3.4677452e-07 -0.0065605062 0 14324800 -0.0065605065 -0.0065605065 1.0594894e-07 1.1539215e-06 -4.9525125e-07 -3.4082348e-07 -0.0065605065 0 14324900 -0.0065605068 -0.0065605068 1.0398983e-07 1.1334908e-06 -4.8649343e-07 -3.3502787e-07 -0.0065605068 0 14325000 -0.0065605071 -0.0065605071 1.0207765e-07 1.113572e-06 -4.7795651e-07 -3.2938253e-07 -0.0065605071 0 14325100 -0.0065605073 -0.0065605073 1.0021119e-07 1.09415e-06 -4.6963385e-07 -3.2388256e-07 -0.0065605073 0 14325200 -0.0065605076 -0.0065605076 9.8389285e-08 1.0752101e-06 -4.6151901e-07 -3.1852319e-07 -0.0065605076 0 14325300 -0.0065605079 -0.0065605079 9.6610761e-08 1.0567379e-06 -4.5360579e-07 -3.1329987e-07 -0.0065605079 0 14325400 -0.0065605082 -0.0065605082 9.4874514e-08 1.0387199e-06 -4.4588816e-07 -3.082082e-07 -0.0065605082 0 14325500 -0.0065605084 -0.0065605084 9.317944e-08 1.0211426e-06 -4.383603e-07 -3.0324397e-07 -0.0065605084 0 14325600 -0.0065605087 -0.0065605087 9.1524458e-08 1.0039931e-06 -4.3101661e-07 -2.9840313e-07 -0.0065605087 0 14325700 -0.006560509 -0.006560509 8.9908532e-08 9.8725897e-07 -4.2385164e-07 -2.9368173e-07 -0.006560509 0 14325800 -0.0065605092 -0.0065605092 8.8330636e-08 9.709281e-07 -4.1686014e-07 -2.8907605e-07 -0.0065605092 0 14325900 -0.0065605095 -0.0065605095 8.6789773e-08 9.5498878e-07 -4.1003702e-07 -2.8458245e-07 -0.0065605095 0 14326000 -0.0065605097 -0.0065605097 8.5284966e-08 9.3942968e-07 -4.0337735e-07 -2.8019743e-07 -0.0065605097 0 14326100 -0.00656051 -0.00656051 8.3815276e-08 9.2423986e-07 -3.9687637e-07 -2.7591766e-07 -0.00656051 0 14326200 -0.0065605102 -0.0065605102 8.2379778e-08 9.0940867e-07 -3.9052948e-07 -2.7173985e-07 -0.0065605102 0 14326300 -0.0065605105 -0.0065605105 8.0977578e-08 8.9492587e-07 -3.8433221e-07 -2.6766092e-07 -0.0065605105 0 14326400 -0.0065605107 -0.0065605107 7.9607788e-08 8.8078147e-07 -3.7828026e-07 -2.6367785e-07 -0.0065605107 0 14326500 -0.006560511 -0.006560511 7.8269566e-08 8.6696584e-07 -3.7236943e-07 -2.5978771e-07 -0.006560511 0 14326600 -0.0065605112 -0.0065605112 7.6962064e-08 8.5346965e-07 -3.6659571e-07 -2.5598775e-07 -0.0065605112 0 14326700 -0.0065605114 -0.0065605114 7.5684484e-08 8.4028386e-07 -3.6095516e-07 -2.5227524e-07 -0.0065605114 0 14326800 -0.0065605117 -0.0065605117 7.4436026e-08 8.2739969e-07 -3.5544402e-07 -2.4864759e-07 -0.0065605117 0 14326900 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-0.0065605138 6.3394292e-08 7.1340603e-07 -3.0669688e-07 -2.1652628e-07 -0.0065605138 0 14327900 -0.0065605141 -0.0065605141 6.241981e-08 7.0333409e-07 -3.0239074e-07 -2.1368392e-07 -0.0065605141 0 14328000 -0.0065605143 -0.0065605143 6.1466479e-08 6.9347767e-07 -2.9817687e-07 -2.1090137e-07 -0.0065605143 0 14328100 -0.0065605145 -0.0065605145 6.0533751e-08 6.8383095e-07 -2.9405273e-07 -2.0817697e-07 -0.0065605145 0 14328200 -0.0065605147 -0.0065605147 5.9621098e-08 6.7438831e-07 -2.9001591e-07 -2.055091e-07 -0.0065605147 0 14328300 -0.0065605149 -0.0065605149 5.8727977e-08 6.6514423e-07 -2.8606408e-07 -2.0289622e-07 -0.0065605149 0 14328400 -0.0065605151 -0.0065605151 5.7853894e-08 6.5609344e-07 -2.8219493e-07 -2.0033683e-07 -0.0065605151 0 14328500 -0.0065605152 -0.0065605152 5.6998346e-08 6.4723076e-07 -2.7840626e-07 -1.9782947e-07 -0.0065605152 0 14328600 -0.0065605154 -0.0065605154 5.616086e-08 6.3855123e-07 -2.7469592e-07 -1.9537273e-07 -0.0065605154 0 14328700 -0.0065605156 -0.0065605156 5.5340958e-08 6.3004998e-07 -2.7106183e-07 -1.9296527e-07 -0.0065605156 0 14328800 -0.0065605158 -0.0065605158 5.4538202e-08 6.2172235e-07 -2.67502e-07 -1.9060574e-07 -0.0065605158 0 14328900 -0.006560516 -0.006560516 5.3752136e-08 6.1356374e-07 -2.6401444e-07 -1.8829289e-07 -0.006560516 0 14329000 -0.0065605162 -0.0065605162 5.2982331e-08 6.0556975e-07 -2.6059727e-07 -1.8602549e-07 -0.0065605162 0 14329068 -0.0065605163 -0.0065605163 5.2467944e-08 6.0022568e-07 -2.5831286e-07 -1.8450899e-07 -0.0065605163 0 Loop time of 44.0182 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065604730601 -0.00656051631254 -0.00656051631437 Force two-norm initial, final = 1.32022e-05 1.35467e-06 Force max component initial, final = 1.14045e-05 2.62339e-07 Final line search alpha, max atom move = 1 2.62339e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.668 | 39.668 | 39.668 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95433 | 0.95433 | 0.95433 | 0.0 | 2.17 Output | 0.0034068 | 0.0034068 | 0.0034068 | 0.0 | 0.01 Modify | 0.051647 | 0.051647 | 0.051647 | 0.0 | 0.12 Other | | 3.341 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14329068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14329068 -0.0065598785 -0.0065598785 0.00091499603 -0.00026683319 0.00061193226 0.002399889 -0.0065598785 0 14329100 -0.0065598789 -0.0065598789 9.3319475e-06 -0.00011448832 8.3955412e-06 0.00013408863 -0.0065598789 0 14329200 -0.0065598793 -0.0065598793 2.044616e-07 1.9154431e-06 -7.5498557e-07 -5.4707271e-07 -0.0065598793 0 14329300 -0.0065598797 -0.0065598797 2.0013608e-07 2.0593522e-06 -8.7749817e-07 -5.8144584e-07 -0.0065598797 0 14329400 -0.0065598801 -0.0065598801 1.9579993e-07 2.012402e-06 -8.5756717e-07 -5.6743503e-07 -0.0065598801 0 14329500 -0.0065598806 -0.0065598806 1.9156401e-07 1.9663614e-06 -8.3776536e-07 -5.5390403e-07 -0.0065598806 0 14329600 -0.0065598809 -0.0065598809 1.8742728e-07 1.9216648e-06 -8.1855309e-07 -5.4082987e-07 -0.0065598809 0 14329700 -0.0065598813 -0.0065598813 1.833881e-07 1.8782698e-06 -7.9991182e-07 -5.2819364e-07 -0.0065598813 0 14329800 -0.0065598817 -0.0065598817 1.7944481e-07 1.8361341e-06 -7.8182233e-07 -5.159774e-07 -0.0065598817 0 14329900 -0.0065598821 -0.0065598821 1.7559567e-07 1.7952172e-06 -7.6426612e-07 -5.0416403e-07 -0.0065598821 0 14330000 -0.0065598824 -0.0065598824 1.7183895e-07 1.7554795e-06 -7.4722536e-07 -4.927373e-07 -0.0065598824 0 14330100 -0.0065598828 -0.0065598828 1.6817288e-07 1.7168831e-06 -7.3068286e-07 -4.8168166e-07 -0.0065598828 0 14330200 -0.0065598831 -0.0065598831 1.6459565e-07 1.6793914e-06 -7.1462206e-07 -4.7098237e-07 -0.0065598831 0 14330300 -0.0065598835 -0.0065598835 1.611055e-07 1.6429688e-06 -6.9902702e-07 -4.6062531e-07 -0.0065598835 0 14330400 -0.0065598838 -0.0065598838 1.577006e-07 1.6075812e-06 -6.8388234e-07 -4.5059705e-07 -0.0065598838 0 14330500 -0.0065598841 -0.0065598841 1.5437916e-07 1.5731955e-06 -6.6917323e-07 -4.4088479e-07 -0.0065598841 0 14330600 -0.0065598844 -0.0065598844 1.5113937e-07 1.5397797e-06 -6.5488538e-07 -4.3147625e-07 -0.0065598844 0 14330700 -0.0065598847 -0.0065598847 1.4797944e-07 1.5073031e-06 -6.41005e-07 -4.2235979e-07 -0.0065598847 0 14330800 -0.006559885 -0.006559885 1.4489759e-07 1.4757358e-06 -6.2751883e-07 -4.1352422e-07 -0.006559885 0 14330900 -0.0065598853 -0.0065598853 1.4189203e-07 1.445049e-06 -6.1441403e-07 -4.0495892e-07 -0.0065598853 0 14331000 -0.0065598856 -0.0065598856 1.3896103e-07 1.415215e-06 -6.0167826e-07 -3.9665366e-07 -0.0065598856 0 14331100 -0.0065598859 -0.0065598859 1.3610284e-07 1.3862068e-06 -5.8929959e-07 -3.8859874e-07 -0.0065598859 0 14331200 -0.0065598862 -0.0065598862 1.3331574e-07 1.3579985e-06 -5.772665e-07 -3.8078482e-07 -0.0065598862 0 14331300 -0.0065598865 -0.0065598865 1.3059803e-07 1.330565e-06 -5.6556792e-07 -3.7320304e-07 -0.0065598865 0 14331400 -0.0065598867 -0.0065598867 1.2794804e-07 1.3038821e-06 -5.5419313e-07 -3.6584483e-07 -0.0065598867 0 14331500 -0.006559887 -0.006559887 1.2536412e-07 1.2779262e-06 -5.4313179e-07 -3.5870208e-07 -0.006559887 0 14331600 -0.0065598873 -0.0065598873 1.2284464e-07 1.2526748e-06 -5.3237392e-07 -3.5176696e-07 -0.0065598873 0 14331700 -0.0065598875 -0.0065598875 1.2038801e-07 1.2281059e-06 -5.219099e-07 -3.45032e-07 -0.0065598875 0 14331800 -0.0065598878 -0.0065598878 1.1799266e-07 1.2041985e-06 -5.1173043e-07 -3.3849004e-07 -0.0065598878 0 14331900 -0.006559888 -0.006559888 1.1565704e-07 1.1809319e-06 -5.0182654e-07 -3.3213425e-07 -0.006559888 0 14332000 -0.0065598883 -0.0065598883 1.1337964e-07 1.1582865e-06 -4.9218955e-07 -3.2595801e-07 -0.0065598883 0 14332100 -0.0065598885 -0.0065598885 1.1115899e-07 1.1362431e-06 -4.8281111e-07 -3.1995502e-07 -0.0065598885 0 14332200 -0.0065598888 -0.0065598888 1.0899362e-07 1.1147832e-06 -4.7368312e-07 -3.1411926e-07 -0.0065598888 0 14332300 -0.006559889 -0.006559889 1.0688211e-07 1.093889e-06 -4.6479778e-07 -3.0844492e-07 -0.006559889 0 14332400 -0.0065598892 -0.0065598892 1.0482306e-07 1.0735432e-06 -4.5614756e-07 -3.0292644e-07 -0.0065598892 0 14332500 -0.0065598895 -0.0065598895 1.0281511e-07 1.053729e-06 -4.4772517e-07 -2.9755847e-07 -0.0065598895 0 14332600 -0.0065598897 -0.0065598897 1.0085692e-07 1.0344302e-06 -4.3952356e-07 -2.9233591e-07 -0.0065598897 0 14332700 -0.0065598899 -0.0065598899 9.8947187e-08 1.0156313e-06 -4.3153595e-07 -2.8725381e-07 -0.0065598899 0 14332800 -0.0065598902 -0.0065598902 9.7084635e-08 9.9731712e-07 -4.2375576e-07 -2.8230746e-07 -0.0065598902 0 14332900 -0.0065598904 -0.0065598904 9.5268026e-08 9.79473e-07 -4.1617663e-07 -2.7749229e-07 -0.0065598904 0 14333000 -0.0065598906 -0.0065598906 9.3496126e-08 9.620848e-07 -4.0879243e-07 -2.7280399e-07 -0.0065598906 0 14333100 -0.0065598908 -0.0065598908 9.1767768e-08 9.4513885e-07 -4.0159724e-07 -2.682383e-07 -0.0065598908 0 14333200 -0.006559891 -0.006559891 9.008177e-08 9.2862187e-07 -3.9458532e-07 -2.6379125e-07 -0.006559891 0 14333300 -0.0065598912 -0.0065598912 8.8437014e-08 9.1252107e-07 -3.8775111e-07 -2.5945891e-07 -0.0065598912 0 14333400 -0.0065598914 -0.0065598914 8.6832388e-08 8.9682404e-07 -3.8108929e-07 -2.5523759e-07 -0.0065598914 0 14333500 -0.0065598916 -0.0065598916 8.5266827e-08 8.8151879e-07 -3.7459464e-07 -2.5112368e-07 -0.0065598916 0 14333600 -0.0065598918 -0.0065598918 8.3739279e-08 8.6659371e-07 -3.6826215e-07 -2.4711371e-07 -0.0065598918 0 14333700 -0.006559892 -0.006559892 8.2248722e-08 8.5203755e-07 -3.6208699e-07 -2.4320439e-07 -0.006559892 0 14333800 -0.0065598922 -0.0065598922 8.0794158e-08 8.3783946e-07 -3.5606448e-07 -2.3939251e-07 -0.0065598922 0 14333900 -0.0065598924 -0.0065598924 7.9374616e-08 8.239889e-07 -3.5019006e-07 -2.3567499e-07 -0.0065598924 0 14334000 -0.0065598926 -0.0065598926 7.7989147e-08 8.1047567e-07 -3.4445938e-07 -2.3204885e-07 -0.0065598926 0 14334100 -0.0065598928 -0.0065598928 7.6636845e-08 7.9728994e-07 -3.3886817e-07 -2.2851124e-07 -0.0065598928 0 14334200 -0.006559893 -0.006559893 7.5316798e-08 7.8442213e-07 -3.3341233e-07 -2.250594e-07 -0.006559893 0 14334300 -0.0065598932 -0.0065598932 7.4028147e-08 7.7186303e-07 -3.280879e-07 -2.2169068e-07 -0.0065598932 0 14334400 -0.0065598934 -0.0065598934 7.2770031e-08 7.5960366e-07 -3.2289104e-07 -2.1840253e-07 -0.0065598934 0 14334500 -0.0065598935 -0.0065598935 7.1541638e-08 7.4763541e-07 -3.1781803e-07 -2.1519247e-07 -0.0065598935 0 14334600 -0.0065598937 -0.0065598937 7.0342157e-08 7.3594984e-07 -3.1286524e-07 -2.1205812e-07 -0.0065598937 0 14334700 -0.0065598939 -0.0065598939 6.9170804e-08 7.2453887e-07 -3.0802924e-07 -2.0899721e-07 -0.0065598939 0 14334800 -0.0065598941 -0.0065598941 6.8026814e-08 7.1339458e-07 -3.0330664e-07 -2.060075e-07 -0.0065598941 0 14334900 -0.0065598942 -0.0065598942 6.6909457e-08 7.0250941e-07 -2.9869417e-07 -2.0308687e-07 -0.0065598942 0 14335000 -0.0065598944 -0.0065598944 6.5818022e-08 6.9187597e-07 -2.9418865e-07 -2.0023324e-07 -0.0065598944 0 14335100 -0.0065598946 -0.0065598946 6.4751787e-08 6.8148708e-07 -2.8978707e-07 -1.9744465e-07 -0.0065598946 0 14335200 -0.0065598948 -0.0065598948 6.3710082e-08 6.7133585e-07 -2.8548644e-07 -1.9471917e-07 -0.0065598948 0 14335300 -0.0065598949 -0.0065598949 6.2692252e-08 6.6141558e-07 -2.8128389e-07 -1.9205493e-07 -0.0065598949 0 14335400 -0.0065598951 -0.0065598951 6.169764e-08 6.5171975e-07 -2.7717667e-07 -1.8945017e-07 -0.0065598951 0 14335500 -0.0065598953 -0.0065598953 6.0725631e-08 6.4224208e-07 -2.7316206e-07 -1.8690313e-07 -0.0065598953 0 14335600 -0.0065598954 -0.0065598954 5.9775618e-08 6.3297648e-07 -2.6923746e-07 -1.8441216e-07 -0.0065598954 0 14335700 -0.0065598956 -0.0065598956 5.8847002e-08 6.2391704e-07 -2.6540038e-07 -1.8197565e-07 -0.0065598956 0 14335800 -0.0065598957 -0.0065598957 5.7939218e-08 6.1505802e-07 -2.6164834e-07 -1.7959203e-07 -0.0065598957 0 14335900 -0.0065598959 -0.0065598959 5.7051698e-08 6.0639389e-07 -2.57979e-07 -1.7725979e-07 -0.0065598959 0 14336000 -0.0065598961 -0.0065598961 5.6183904e-08 5.9791926e-07 -2.5439004e-07 -1.749775e-07 -0.0065598961 0 14336100 -0.0065598962 -0.0065598962 5.5335308e-08 5.8962892e-07 -2.5087927e-07 -1.7274373e-07 -0.0065598962 0 14336200 -0.0065598964 -0.0065598964 5.4505402e-08 5.8151782e-07 -2.474445e-07 -1.7055712e-07 -0.0065598964 0 14336300 -0.0065598965 -0.0065598965 5.3693693e-08 5.735811e-07 -2.4408368e-07 -1.6841634e-07 -0.0065598965 0 14336400 -0.0065598967 -0.0065598967 5.2899677e-08 5.6581396e-07 -2.4079477e-07 -1.6632015e-07 -0.0065598967 0 14336500 -0.0065598968 -0.0065598968 5.2122901e-08 5.5821182e-07 -2.3757582e-07 -1.642673e-07 -0.0065598968 0 14336600 -0.006559897 -0.006559897 5.1362906e-08 5.5077023e-07 -2.3442491e-07 -1.622566e-07 -0.006559897 0 14336700 -0.0065598971 -0.0065598971 5.0619241e-08 5.4348485e-07 -2.3134022e-07 -1.6028691e-07 -0.0065598971 0 14336800 -0.0065598973 -0.0065598973 4.9891487e-08 5.3635149e-07 -2.2831996e-07 -1.5835707e-07 -0.0065598973 0 14336900 -0.0065598974 -0.0065598974 4.9179215e-08 5.293661e-07 -2.253624e-07 -1.5646606e-07 -0.0065598974 0 14337000 -0.0065598976 -0.0065598976 4.8482013e-08 5.225247e-07 -2.2246586e-07 -1.546128e-07 -0.0065598976 0 14337100 -0.0065598977 -0.0065598977 4.7799499e-08 5.1582349e-07 -2.1962872e-07 -1.5279628e-07 -0.0065598977 0 14337200 -0.0065598978 -0.0065598978 4.7131283e-08 5.0925877e-07 -2.1684939e-07 -1.5101553e-07 -0.0065598978 0 14337300 -0.006559898 -0.006559898 4.6476989e-08 5.0282691e-07 -2.1412635e-07 -1.4926959e-07 -0.006559898 0 14337400 -0.0065598981 -0.0065598981 4.5836264e-08 4.9652444e-07 -2.1145811e-07 -1.4755754e-07 -0.0065598981 0 14337500 -0.0065598983 -0.0065598983 4.5208739e-08 4.9034798e-07 -2.0884325e-07 -1.4587851e-07 -0.0065598983 0 14337600 -0.0065598984 -0.0065598984 4.4594094e-08 4.8429423e-07 -2.0628035e-07 -1.442316e-07 -0.0065598984 0 14337700 -0.0065598985 -0.0065598985 4.3991969e-08 4.7835999e-07 -2.0376806e-07 -1.4261602e-07 -0.0065598985 0 14337800 -0.0065598987 -0.0065598987 4.3402056e-08 4.7254219e-07 -2.0130509e-07 -1.4103094e-07 -0.0065598987 0 14337900 -0.0065598988 -0.0065598988 4.2824037e-08 4.668378e-07 -1.9889014e-07 -1.3947555e-07 -0.0065598988 0 14338000 -0.0065598989 -0.0065598989 4.2257621e-08 4.6124396e-07 -1.9652197e-07 -1.3794912e-07 -0.0065598989 0 14338100 -0.0065598991 -0.0065598991 4.1702487e-08 4.5575779e-07 -1.9419941e-07 -1.3645091e-07 -0.0065598991 0 14338200 -0.0065598992 -0.0065598992 4.1158366e-08 4.5037656e-07 -1.9192127e-07 -1.3498019e-07 -0.0065598992 0 14338300 -0.0065598993 -0.0065598993 4.0624969e-08 4.4509761e-07 -1.8968643e-07 -1.3353628e-07 -0.0065598993 0 14338400 -0.0065598995 -0.0065598995 4.0102025e-08 4.3991835e-07 -1.8749379e-07 -1.3211849e-07 -0.0065598995 0 14338500 -0.0065598996 -0.0065598996 3.958927e-08 4.3483628e-07 -1.8534228e-07 -1.3072619e-07 -0.0065598996 0 14338600 -0.0065598997 -0.0065598997 3.9086448e-08 4.2984895e-07 -1.8323087e-07 -1.2935873e-07 -0.0065598997 0 14338700 -0.0065598998 -0.0065598998 3.8593311e-08 4.24954e-07 -1.8115857e-07 -1.280155e-07 -0.0065598998 0 14338800 -0.0065599 -0.0065599 3.8109606e-08 4.2014913e-07 -1.791244e-07 -1.2669591e-07 -0.0065599 0 14338900 -0.0065599001 -0.0065599001 3.7635113e-08 4.1543211e-07 -1.7712739e-07 -1.2539938e-07 -0.0065599001 0 14339000 -0.0065599002 -0.0065599002 3.7169593e-08 4.1080076e-07 -1.7516665e-07 -1.2412534e-07 -0.0065599002 0 14339068 -0.0065599003 -0.0065599003 3.685805e-08 4.0769932e-07 -1.738536e-07 -1.2327156e-07 -0.0065599003 0 Loop time of 43.966 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655987848446 -0.00655990029812 -0.00655990029935 Force two-norm initial, final = 6.91294e-06 1.10641e-06 Force max component initial, final = 6.33857e-06 1.97745e-07 Final line search alpha, max atom move = 1 1.97745e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79116 | 0.79116 | 0.79116 | 0.0 | 1.80 Output | 0.044243 | 0.044243 | 0.044243 | 0.0 | 0.10 Modify | 0.071924 | 0.071924 | 0.071924 | 0.0 | 0.16 Other | | 3.196 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14339068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14339068 -0.0065600861 -0.0065600861 -0.00025444962 0.00019386542 -0.00021337083 -0.00074384346 -0.0065600861 0 14339100 -0.0065600862 -0.0065600862 -2.5513246e-06 4.7787309e-05 -1.1727003e-05 -4.3714279e-05 -0.0065600862 0 14339200 -0.0065600863 -0.0065600863 -1.9326671e-08 2.3721005e-08 -5.0794011e-08 -3.0907006e-08 -0.0065600863 0 14339300 -0.0065600864 -0.0065600864 -1.8320496e-08 -5.7464357e-08 2.0127429e-08 -1.7624561e-08 -0.0065600864 0 14339400 -0.0065600865 -0.0065600865 -1.7277573e-08 -4.9933948e-08 1.7152488e-08 -1.9051258e-08 -0.0065600865 0 14339500 -0.0065600866 -0.0065600866 -1.6272779e-08 -4.2459497e-08 1.4059623e-08 -2.0418462e-08 -0.0065600866 0 14339600 -0.0065600867 -0.0065600867 -1.5305005e-08 -3.5263327e-08 1.1081476e-08 -2.1733164e-08 -0.0065600867 0 14339700 -0.0065600868 -0.0065600868 -1.4372915e-08 -2.8336581e-08 8.2148272e-09 -2.2996992e-08 -0.0065600868 0 14339800 -0.0065600869 -0.0065600869 -1.3475211e-08 -2.1670059e-08 5.455924e-09 -2.4211497e-08 -0.0065600869 0 14339900 -0.006560087 -0.006560087 -1.2610652e-08 -1.5254877e-08 2.8011117e-09 -2.5378191e-08 -0.006560087 0 14340000 -0.0065600871 -0.0065600871 -1.1778031e-08 -9.0824484e-09 2.4687072e-10 -2.6498516e-08 -0.0065600871 0 14340100 -0.0065600872 -0.0065600872 -1.0976226e-08 -3.1444967e-09 -2.2102129e-09 -2.757397e-08 -0.0065600872 0 14340200 -0.0065600873 -0.0065600873 -1.0204116e-08 2.5669863e-09 -4.5734257e-09 -2.8605909e-08 -0.0065600873 0 14340300 -0.0065600874 -0.0065600874 -9.4606285e-09 8.059751e-09 -6.8459366e-09 -2.95957e-08 -0.0065600874 0 14340400 -0.0065600875 -0.0065600875 -8.7447619e-09 1.3341246e-08 -9.0308485e-09 -3.0544683e-08 -0.0065600875 0 14340500 -0.0065600876 -0.0065600876 -8.055517e-09 1.8418713e-08 -1.1131118e-08 -3.1454146e-08 -0.0065600876 0 14340600 -0.0065600877 -0.0065600877 -7.3919519e-09 2.3299126e-08 -1.314963e-08 -3.2325352e-08 -0.0065600877 0 14340700 -0.0065600878 -0.0065600878 -6.7531611e-09 2.7989206e-08 -1.5089166e-08 -3.3159523e-08 -0.0065600878 0 14340800 -0.0065600879 -0.0065600879 -6.1382512e-09 3.2495468e-08 -1.6952398e-08 -3.3957823e-08 -0.0065600879 0 14340900 -0.006560088 -0.006560088 -5.5463875e-09 3.6824211e-08 -1.874193e-08 -3.4721443e-08 -0.006560088 0 14341000 -0.0065600881 -0.0065600881 -4.9767608e-09 4.0981494e-08 -2.046028e-08 -3.5451496e-08 -0.0065600881 0 14341100 -0.0065600882 -0.0065600882 -4.4285789e-09 4.4973199e-08 -2.2109859e-08 -3.6149077e-08 -0.0065600882 0 14341200 -0.0065600883 -0.0065600883 -3.9010761e-09 4.8804998e-08 -2.3693012e-08 -3.6815215e-08 -0.0065600883 0 14341300 -0.0065600884 -0.0065600884 -3.3935392e-09 5.2482375e-08 -2.5212015e-08 -3.7450978e-08 -0.0065600884 0 14341400 -0.0065600885 -0.0065600885 -2.9052706e-09 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7.2610013e-10 8.1842714e-08 -3.7321041e-08 -4.2343372e-08 -0.0065600893 0 14342400 -0.0065600894 -0.0065600894 1.0551388e-09 8.4134116e-08 -3.8263928e-08 -4.2704771e-08 -0.0065600894 0 14342500 -0.0065600895 -0.0065600895 1.3711327e-09 8.6324015e-08 -3.9164615e-08 -4.3046002e-08 -0.0065600895 0 14342600 -0.0065600896 -0.0065600896 1.6745436e-09 8.8415936e-08 -4.0024546e-08 -4.3367759e-08 -0.0065600896 0 14342700 -0.0065600896 -0.0065600896 1.9658028e-09 9.0413231e-08 -4.0845126e-08 -4.3670697e-08 -0.0065600896 0 14342800 -0.0065600897 -0.0065600897 2.2453318e-09 9.2319203e-08 -4.1627721e-08 -4.3955486e-08 -0.0065600897 0 14342900 -0.0065600898 -0.0065600898 2.5135376e-09 9.4136992e-08 -4.2373638e-08 -4.422274e-08 -0.0065600898 0 14343000 -0.0065600899 -0.0065600899 2.7708131e-09 9.5869668e-08 -4.308415e-08 -4.4473078e-08 -0.0065600899 0 14343100 -0.00656009 -0.00656009 3.0175275e-09 9.7520164e-08 -4.3760487e-08 -4.4707095e-08 -0.00656009 0 14343200 -0.0065600901 -0.0065600901 3.2540555e-09 9.909134e-08 -4.4403827e-08 -4.4925346e-08 -0.0065600901 0 14343300 -0.0065600901 -0.0065600901 3.4807351e-09 1.0058595e-07 -4.5015333e-08 -4.5128416e-08 -0.0065600901 0 14343400 -0.0065600902 -0.0065600902 3.6979142e-09 1.0200666e-07 -4.5596101e-08 -4.5316815e-08 -0.0065600902 0 14343500 -0.0065600903 -0.0065600903 3.9059293e-09 1.0335604e-07 -4.6147192e-08 -4.5491058e-08 -0.0065600903 0 14343600 -0.0065600904 -0.0065600904 4.1050862e-09 1.0463657e-07 -4.6669658e-08 -4.5651656e-08 -0.0065600904 0 14343700 -0.0065600905 -0.0065600905 4.2956918e-09 1.0585066e-07 -4.7164483e-08 -4.5799101e-08 -0.0065600905 0 14343800 -0.0065600906 -0.0065600906 4.4780345e-09 1.0700063e-07 -4.7632653e-08 -4.5933869e-08 -0.0065600906 0 14343900 -0.0065600906 -0.0065600906 4.6524099e-09 1.0808871e-07 -4.8075084e-08 -4.6056399e-08 -0.0065600906 0 14344000 -0.0065600907 -0.0065600907 4.8190897e-09 1.0911709e-07 -4.8492685e-08 -4.616714e-08 -0.0065600907 0 14344100 -0.0065600908 -0.0065600908 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6.116577e-09 1.1654455e-07 -5.1481332e-08 -4.6713486e-08 -0.0065600915 0 14345100 -0.0065600916 -0.0065600916 6.214226e-09 1.1703996e-07 -5.1677426e-08 -4.6719859e-08 -0.0065600916 0 14345200 -0.0065600916 -0.0065600916 6.3068244e-09 1.1749664e-07 -5.185742e-08 -4.6718743e-08 -0.0065600916 0 14345300 -0.0065600917 -0.0065600917 6.3945487e-09 1.1791595e-07 -5.2021902e-08 -4.6710405e-08 -0.0065600917 0 14345400 -0.0065600918 -0.0065600918 6.4775622e-09 1.1829926e-07 -5.2171432e-08 -4.669514e-08 -0.0065600918 0 14345500 -0.0065600919 -0.0065600919 6.5560305e-09 1.1864785e-07 -5.2306546e-08 -4.6673213e-08 -0.0065600919 0 14345600 -0.0065600919 -0.0065600919 6.6301078e-09 1.1896299e-07 -5.2427781e-08 -4.6644883e-08 -0.0065600919 0 14345700 -0.006560092 -0.006560092 6.6999561e-09 1.1924589e-07 -5.2535629e-08 -4.6610388e-08 -0.006560092 0 14345800 -0.0065600921 -0.0065600921 6.765712e-09 1.1949769e-07 -5.2630583e-08 -4.6569974e-08 -0.0065600921 0 14345900 -0.0065600922 -0.0065600922 6.8275274e-09 1.1971956e-07 -5.2713106e-08 -4.6523876e-08 -0.0065600922 0 14346000 -0.0065600922 -0.0065600922 6.8855345e-09 1.1991258e-07 -5.2783662e-08 -4.647232e-08 -0.0065600922 0 14346100 -0.0065600923 -0.0065600923 6.939854e-09 1.200778e-07 -5.2842705e-08 -4.6415531e-08 -0.0065600923 0 14346200 -0.0065600924 -0.0065600924 6.9906407e-09 1.2021626e-07 -5.2890629e-08 -4.6353705e-08 -0.0065600924 0 14346300 -0.0065600924 -0.0065600924 7.0379944e-09 1.2032892e-07 -5.2927875e-08 -4.6287057e-08 -0.0065600924 0 14346400 -0.0065600925 -0.0065600925 7.0820495e-09 1.2041675e-07 -5.2954825e-08 -4.6215773e-08 -0.0065600925 0 14346500 -0.0065600926 -0.0065600926 7.1229041e-09 1.2048066e-07 -5.2971869e-08 -4.6140074e-08 -0.0065600926 0 14346600 -0.0065600927 -0.0065600927 7.1606915e-09 1.2052156e-07 -5.2979379e-08 -4.6060105e-08 -0.0065600927 0 14346700 -0.0065600927 -0.0065600927 7.1955046e-09 1.2054029e-07 -5.2977705e-08 -4.5976075e-08 -0.0065600927 0 14346800 -0.0065600928 -0.0065600928 7.2274652e-09 1.2053771e-07 -5.296721e-08 -4.5888108e-08 -0.0065600928 0 14346900 -0.0065600929 -0.0065600929 7.2566578e-09 1.2051459e-07 -5.2948212e-08 -4.5796407e-08 -0.0065600929 0 14347000 -0.0065600929 -0.0065600929 7.2831819e-09 1.2047173e-07 -5.2921041e-08 -4.5701144e-08 -0.0065600929 0 14347100 -0.006560093 -0.006560093 7.3071339e-09 1.2040986e-07 -5.2886017e-08 -4.5602443e-08 -0.006560093 0 14347200 -0.0065600931 -0.0065600931 7.328607e-09 1.2032973e-07 -5.2843438e-08 -4.5500473e-08 -0.0065600931 0 14347300 -0.0065600931 -0.0065600931 7.3476918e-09 1.2023203e-07 -5.2793592e-08 -4.5395364e-08 -0.0065600931 0 14347400 -0.0065600932 -0.0065600932 7.3644777e-09 1.2011744e-07 -5.2736761e-08 -4.5287245e-08 -0.0065600932 0 14347500 -0.0065600933 -0.0065600933 7.3790247e-09 1.199866e-07 -5.2673229e-08 -4.5176301e-08 -0.0065600933 0 14347600 -0.0065600933 -0.0065600933 7.3914301e-09 1.1984015e-07 -5.2603251e-08 -4.5062613e-08 -0.0065600933 0 14347700 -0.0065600934 -0.0065600934 7.4017772e-09 1.1967872e-07 -5.2527067e-08 -4.4946321e-08 -0.0065600934 0 14347800 -0.0065600935 -0.0065600935 7.4101235e-09 1.1950287e-07 -5.2444951e-08 -4.4827547e-08 -0.0065600935 0 14347900 -0.0065600935 -0.0065600935 7.4165478e-09 1.1931319e-07 -5.2357117e-08 -4.4706425e-08 -0.0065600935 0 14348000 -0.0065600936 -0.0065600936 7.4211273e-09 1.1911023e-07 -5.2263828e-08 -4.4583016e-08 -0.0065600936 0 14348100 -0.0065600937 -0.0065600937 7.4239201e-09 1.1889451e-07 -5.2165266e-08 -4.4457483e-08 -0.0065600937 0 14348200 -0.0065600937 -0.0065600937 7.4249939e-09 1.1866655e-07 -5.2061674e-08 -4.4329898e-08 -0.0065600937 0 14348300 -0.0065600938 -0.0065600938 7.4244146e-09 1.1842687e-07 -5.1953242e-08 -4.4200384e-08 -0.0065600938 0 14348400 -0.0065600939 -0.0065600939 7.4222319e-09 1.1817591e-07 -5.1840179e-08 -4.4069035e-08 -0.0065600939 0 14348500 -0.0065600939 -0.0065600939 7.418518e-09 1.1791416e-07 -5.1722677e-08 -4.3935927e-08 -0.0065600939 0 14348600 -0.006560094 -0.006560094 7.4133155e-09 1.1764207e-07 -5.1600923e-08 -4.3801198e-08 -0.006560094 0 14348700 -0.0065600941 -0.0065600941 7.4066978e-09 1.1736006e-07 -5.1475085e-08 -4.3664881e-08 -0.0065600941 0 14348800 -0.0065600941 -0.0065600941 7.3987074e-09 1.1706856e-07 -5.1345357e-08 -4.3527077e-08 -0.0065600941 0 14348900 -0.0065600942 -0.0065600942 7.3893929e-09 1.1676797e-07 -5.1211908e-08 -4.3387882e-08 -0.0065600942 0 14349000 -0.0065600943 -0.0065600943 7.3788108e-09 1.1645867e-07 -5.1074872e-08 -4.3247366e-08 -0.0065600943 0 14349068 -0.0065600943 -0.0065600943 7.3709136e-09 1.1624358e-07 -5.0979736e-08 -4.3151107e-08 -0.0065600943 0 Loop time of 43.8864 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656008611665 -0.00656009429481 -0.00656009429544 Force two-norm initial, final = 2.35502e-06 7.94219e-07 Force max component initial, final = 1.96475e-06 1.24858e-07 Final line search alpha, max atom move = 1 1.24858e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1817 | 1.1817 | 1.1817 | 0.0 | 2.69 Output | 0.0050023 | 0.0050023 | 0.0050023 | 0.0 | 0.01 Modify | 0.067906 | 0.067906 | 0.067906 | 0.0 | 0.15 Other | | 3.057 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14349068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14349068 -0.0065608403 -0.0065608403 -0.0010375891 0.0010629808 -0.0010108406 -0.0031649075 -0.0065608403 0 14349100 -0.0065608409 -0.0065608409 -1.0585653e-05 0.00023062762 -7.3519077e-05 -0.0001888655 -0.0065608409 0 14349200 -0.0065608412 -0.0065608412 -2.8474022e-07 -1.5411145e-06 4.2294647e-07 2.6394734e-07 -0.0065608412 0 14349300 -0.0065608416 -0.0065608416 -2.7647115e-07 -1.9426355e-06 7.9404587e-07 3.1917618e-07 -0.0065608416 0 14349400 -0.0065608419 -0.0065608419 -2.6807789e-07 -1.8900322e-06 7.7354139e-07 3.1225713e-07 -0.0065608419 0 14349500 -0.0065608421 -0.0065608421 -2.5998672e-07 -1.8378223e-06 7.5242499e-07 3.0543712e-07 -0.0065608421 0 14349600 -0.0065608424 -0.0065608424 -2.5218636e-07 -1.7871625e-06 7.3191159e-07 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-0.0065608506 0 14358700 -0.0065608506 -0.0065608506 -2.9569426e-08 -1.9419955e-07 7.7641133e-08 2.7850143e-08 -0.0065608506 0 14358800 -0.0065608507 -0.0065608507 -2.9064535e-08 -1.9029111e-07 7.6023975e-08 2.7073534e-08 -0.0065608507 0 14358900 -0.0065608507 -0.0065608507 -2.8572058e-08 -1.8647893e-07 7.4446768e-08 2.6315982e-08 -0.0065608507 0 14359000 -0.0065608508 -0.0065608508 -2.8091643e-08 -1.8276037e-07 7.2908431e-08 2.5577005e-08 -0.0065608508 0 14359068 -0.0065608508 -0.0065608508 -2.7771689e-08 -1.8028393e-07 7.1884021e-08 2.5084844e-08 -0.0065608508 0 Loop time of 43.9151 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656084025969 -0.0065608508068 -0.00656085080723 Force two-norm initial, final = 9.40286e-06 6.58542e-07 Force max component initial, final = 8.35951e-06 1.10639e-07 Final line search alpha, max atom move = 1 1.10639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.801 | 39.801 | 39.801 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97345 | 0.97345 | 0.97345 | 0.0 | 2.22 Output | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.05 Modify | 0.067887 | 0.067887 | 0.067887 | 0.0 | 0.15 Other | | 3.049 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14359068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14359068 -0.0065621066 -0.0065621066 -0.0017454836 0.0018985297 -0.0017777215 -0.005357259 -0.0065621066 0 14359100 -0.0065621084 -0.0065621084 -1.786706e-05 0.00040498264 -0.00013688701 -0.0003216968 -0.0065621084 0 14359200 -0.0065621095 -0.0065621095 -5.5785929e-07 -2.6948557e-06 7.0848593e-07 3.1279191e-07 -0.0065621095 0 14359300 -0.0065621105 -0.0065621105 -5.4152255e-07 -3.4207736e-06 1.3780236e-06 4.1818239e-07 -0.0065621105 0 14359400 -0.0065621114 -0.0065621114 -5.2505684e-07 -3.3359346e-06 1.3462095e-06 4.1455463e-07 -0.0065621114 0 14359500 -0.0065621123 -0.0065621123 -5.092214e-07 -3.2514054e-06 1.3130889e-06 4.1065231e-07 -0.0065621123 0 14359600 -0.0065621131 -0.0065621131 -4.9399003e-07 -3.1692695e-06 1.280835e-06 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-0.0065621351 0 14368700 -0.0065621352 -0.0065621352 -6.9394662e-08 -4.7424465e-07 1.9130661e-07 7.4754054e-08 -0.0065621352 0 14368800 -0.0065621353 -0.0065621353 -6.8389005e-08 -4.6685067e-07 1.882628e-07 7.3420851e-08 -0.0065621353 0 14368900 -0.0065621354 -0.0065621354 -6.7406207e-08 -4.5962225e-07 1.8528728e-07 7.2116348e-08 -0.0065621354 0 14369000 -0.0065621355 -0.0065621355 -6.6445633e-08 -4.5255502e-07 1.8237826e-07 7.0839868e-08 -0.0065621355 0 14369068 -0.0065621355 -0.0065621355 -6.5804828e-08 -4.4783923e-07 1.8043722e-07 6.9987529e-08 -0.0065621355 0 Loop time of 43.9167 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656210655162 -0.00656213552643 -0.00656213552722 Force two-norm initial, final = 1.60701e-05 8.88861e-07 Force max component initial, final = 1.41492e-05 1.69578e-07 Final line search alpha, max atom move = 1 1.69578e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.516 | 39.516 | 39.516 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96258 | 0.96258 | 0.96258 | 0.0 | 2.19 Output | 0.0035522 | 0.0035522 | 0.0035522 | 0.0 | 0.01 Modify | 0.027155 | 0.027155 | 0.027155 | 0.0 | 0.06 Other | | 3.407 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14369068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14369068 -0.0065638197 -0.0065638197 -0.0023295535 0.0026938829 -0.0025073503 -0.0071751932 -0.0065638197 0 14369100 -0.0065638232 -0.0065638232 -2.3863229e-05 0.00056690757 -0.0002047998 -0.00043369745 -0.0065638232 0 14369200 -0.0065638253 -0.0065638253 -7.9403078e-07 -3.2412967e-06 7.2222436e-07 1.3697997e-07 -0.0065638253 0 14369300 -0.0065638272 -0.0065638272 -7.7039677e-07 -4.2966464e-06 1.689471e-06 2.9598512e-07 -0.0065638272 0 14369400 -0.0065638291 -0.0065638291 -7.4667918e-07 -4.1957182e-06 1.6536843e-06 3.0199643e-07 -0.0065638291 0 14369500 -0.0065638308 -0.0065638308 -7.2391031e-07 -4.0945584e-06 1.6157098e-06 3.0711767e-07 -0.0065638308 0 14369600 -0.0065638325 -0.0065638325 -7.0204831e-07 -3.9961641e-06 1.5786459e-06 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-0.0065638798 -0.0065638798 -1.0723857e-07 -6.7770266e-07 2.691835e-07 8.6803452e-08 -0.0065638798 0 14378800 -0.00656388 -0.00656388 -1.0581801e-07 -6.6806291e-07 2.6526855e-07 8.5340339e-08 -0.00656388 0 14378900 -0.0065638802 -0.0065638802 -1.0442845e-07 -6.5863003e-07 2.614378e-07 8.3906868e-08 -0.0065638802 0 14379000 -0.0065638804 -0.0065638804 -1.0306906e-07 -6.4939872e-07 2.5768913e-07 8.2502405e-08 -0.0065638804 0 14379068 -0.0065638805 -0.0065638805 -1.021615e-07 -6.4323395e-07 2.5518584e-07 8.1563628e-08 -0.0065638805 0 Loop time of 43.612 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656381966601 -0.00656388047959 -0.00656388048136 Force two-norm initial, final = 2.1792e-05 1.32972e-06 Force max component initial, final = 1.89484e-05 3.00239e-07 Final line search alpha, max atom move = 1 3.00239e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0068 | 1.0068 | 1.0068 | 0.0 | 2.31 Output | 0.044219 | 0.044219 | 0.044219 | 0.0 | 0.10 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.25 Other | | 3.002 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14379068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14379068 -0.0065658717 -0.0065658717 -0.0027320189 0.0034365364 -0.0031874431 -0.0084451501 -0.0065658717 0 14379100 -0.0065658769 -0.0065658769 -2.7955909e-05 0.00071045757 -0.00027997342 -0.00051435187 -0.0065658769 0 14379200 -0.00656588 -0.00656588 -9.4532049e-07 -3.0394166e-06 3.9412798e-07 -1.9067288e-07 -0.00656588 0 14379300 -0.0065658829 -0.0065658829 -9.1686272e-07 -4.4240607e-06 1.6555521e-06 1.7920423e-08 -0.0065658829 0 14379400 -0.0065658858 -0.0065658858 -8.8837309e-07 -4.3247409e-06 1.6236781e-06 3.5943536e-08 -0.0065658858 0 14379500 -0.0065658885 -0.0065658885 -8.6106073e-07 -4.2242226e-06 1.5885955e-06 5.2444873e-08 -0.0065658885 0 14379600 -0.0065658911 -0.0065658911 -8.3487177e-07 -4.1263847e-06 1.5542733e-06 6.7496016e-08 -0.0065658911 0 14379700 -0.0065658936 -0.0065658936 -8.0975156e-07 -4.0311631e-06 1.5207116e-06 8.1196846e-08 -0.0065658936 0 14379800 -0.006565896 -0.006565896 -7.8564837e-07 -3.9384849e-06 1.4878986e-06 9.3641147e-08 -0.006565896 0 14379900 -0.0065658983 -0.0065658983 -7.6251332e-07 -3.848279e-06 1.4558224e-06 1.0491661e-07 -0.0065658983 0 14380000 -0.0065659005 -0.0065659005 -7.4030013e-07 -3.7604764e-06 1.4244707e-06 1.1510528e-07 -0.0065659005 0 14380100 -0.0065659026 -0.0065659026 -7.1896502e-07 -3.6750101e-06 1.3938312e-06 1.2428386e-07 -0.0065659026 0 14380200 -0.0065659046 -0.0065659046 -6.9846653e-07 -3.5918148e-06 1.3638912e-06 1.3252402e-07 -0.0065659046 0 14380300 -0.0065659066 -0.0065659066 -6.7876544e-07 -3.5108274e-06 1.3346383e-06 1.398928e-07 -0.0065659066 0 14380400 -0.0065659084 -0.0065659084 -6.5982456e-07 -3.4319862e-06 1.3060597e-06 1.4645288e-07 -0.0065659084 0 14380500 -0.0065659103 -0.0065659103 -6.4160871e-07 -3.3552316e-06 1.2781427e-06 1.5226275e-07 -0.0065659103 0 14380600 -0.006565912 -0.006565912 -6.2408451e-07 -3.2805053e-06 1.2508746e-06 1.5737716e-07 -0.006565912 0 14380700 -0.0065659137 -0.0065659137 -6.0722035e-07 -3.2077509e-06 1.2242426e-06 1.6184723e-07 -0.0065659137 0 14380800 -0.0065659153 -0.0065659153 -5.9098626e-07 -3.1369136e-06 1.1982341e-06 1.6572069e-07 -0.0065659153 0 14380900 -0.0065659169 -0.0065659169 -5.753538e-07 -3.06794e-06 1.1728365e-06 1.6904214e-07 -0.0065659169 0 14381000 -0.0065659184 -0.0065659184 -5.6029602e-07 -3.0007784e-06 1.1480371e-06 1.7185322e-07 -0.0065659184 0 14381100 -0.0065659199 -0.0065659199 -5.4578733e-07 -2.9353783e-06 1.1238235e-06 1.741928e-07 -0.0065659199 0 14381200 -0.0065659213 -0.0065659213 -5.3180344e-07 -2.8716908e-06 1.1001833e-06 1.7609721e-07 -0.0065659213 0 14381300 -0.0065659226 -0.0065659226 -5.1832132e-07 -2.8096684e-06 1.0771042e-06 1.7760027e-07 -0.0065659226 0 14381400 -0.006565924 -0.006565924 -5.0531908e-07 -2.7492649e-06 1.0545741e-06 1.787336e-07 -0.006565924 0 14381500 -0.0065659252 -0.0065659252 -4.9277592e-07 -2.6904353e-06 1.0325809e-06 1.7952666e-07 -0.0065659252 0 14381600 -0.0065659265 -0.0065659265 -4.8067208e-07 -2.6331361e-06 1.0111128e-06 1.8000697e-07 -0.0065659265 0 14381700 -0.0065659277 -0.0065659277 -4.689888e-07 -2.5773247e-06 9.9015814e-07 1.8020011e-07 -0.0065659277 0 14381800 -0.0065659289 -0.0065659289 -4.5770823e-07 -2.5229599e-06 9.6970523e-07 1.8013001e-07 -0.0065659289 0 14381900 -0.00656593 -0.00656593 -4.4681339e-07 -2.4700018e-06 9.4974273e-07 1.7981891e-07 -0.00656593 0 14382000 -0.0065659311 -0.0065659311 -4.3628815e-07 -2.4184114e-06 9.3025941e-07 1.7928753e-07 -0.0065659311 0 14382100 -0.0065659322 -0.0065659322 -4.2611713e-07 -2.3681508e-06 9.112442e-07 1.785552e-07 -0.0065659322 0 14382200 -0.0065659332 -0.0065659332 -4.1628573e-07 -2.3191833e-06 8.9268625e-07 1.7763987e-07 -0.0065659332 0 14382300 -0.0065659342 -0.0065659342 -4.0678002e-07 -2.2714732e-06 8.7457484e-07 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-0.0065659693 0 14388700 -0.0065659696 -0.0065659696 -1.3719542e-07 -7.6050678e-07 2.8892778e-07 5.9992727e-08 -0.0065659696 0 14388800 -0.00656597 -0.00656597 -1.3552417e-07 -7.5032867e-07 2.8493927e-07 5.8816896e-08 -0.00656597 0 14388900 -0.0065659703 -0.0065659703 -1.3388818e-07 -7.4036271e-07 2.8103422e-07 5.7663951e-08 -0.0065659703 0 14389000 -0.0065659706 -0.0065659706 -1.322865e-07 -7.3060359e-07 2.7721055e-07 5.6533529e-08 -0.0065659706 0 14389068 -0.0065659709 -0.0065659709 -1.3121649e-07 -7.2408288e-07 2.7465589e-07 5.5777503e-08 -0.0065659709 0 Loop time of 43.9329 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656587166283 -0.00656597084861 -0.00656597085188 Force two-norm initial, final = 2.61282e-05 1.80843e-06 Force max component initial, final = 2.22985e-05 4.19519e-07 Final line search alpha, max atom move = 1 4.19519e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.069 | 39.069 | 39.069 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99903 | 0.99903 | 0.99903 | 0.0 | 2.27 Output | 0.0034432 | 0.0034432 | 0.0034432 | 0.0 | 0.01 Modify | 0.047754 | 0.047754 | 0.047754 | 0.0 | 0.11 Other | | 3.814 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14389068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14389068 -0.00656798 -0.00656798 -0.0027116147 0.0044986111 -0.0037582022 -0.0088752528 -0.00656798 0 14389100 -0.0065679865 -0.0065679865 -2.772574e-05 0.00085927871 -0.00038613999 -0.00055631594 -0.0065679865 0 14389200 -0.0065679903 -0.0065679903 -9.5868682e-07 -1.9382978e-06 -3.9237478e-07 -5.4538787e-07 -0.0065679903 0 14389300 -0.0065679939 -0.0065679939 -9.2997366e-07 -3.7161395e-06 1.2259954e-06 -2.9977682e-07 -0.0065679939 0 14389400 -0.0065679974 -0.0065679974 -9.0111969e-07 -3.6365891e-06 1.2060542e-06 -2.7282423e-07 -0.0065679974 0 14389500 -0.0065680007 -0.0065680007 -8.734856e-07 -3.5543044e-06 1.181606e-06 -2.4775839e-07 -0.0065680007 0 14389600 -0.0065680039 -0.0065680039 -8.4701461e-07 -3.4741915e-06 1.1576132e-06 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1.7438729e-09 -0.0065682259 0 14398700 -0.0065682264 -0.0065682264 -1.5335039e-07 -6.90616e-07 2.2942904e-07 1.1357818e-09 -0.0065682264 0 14398800 -0.0065682269 -0.0065682269 -1.5165431e-07 -6.8186563e-07 2.2636327e-07 5.3944611e-10 -0.0065682269 0 14398900 -0.0065682274 -0.0065682274 -1.4999272e-07 -6.7329335e-07 2.2336039e-07 -4.520257e-11 -0.0065682274 0 14399000 -0.0065682279 -0.0065682279 -1.483647e-07 -6.6489475e-07 2.2041887e-07 -6.1823e-10 -0.0065682279 0 14399068 -0.0065682282 -0.0065682282 -1.4727637e-07 -6.5928073e-07 2.1845293e-07 -1.0013108e-09 -0.0065682282 0 Loop time of 43.9399 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656797998499 -0.00656822821882 -0.00656822822379 Force two-norm initial, final = 2.87679e-05 2.22904e-06 Force max component initial, final = 2.34297e-05 5.13237e-07 Final line search alpha, max atom move = 1 5.13237e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.77 | 39.77 | 39.77 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95024 | 0.95024 | 0.95024 | 0.0 | 2.16 Output | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.01 Modify | 0.027226 | 0.027226 | 0.027226 | 0.0 | 0.06 Other | | 3.189 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14399068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14399068 -0.0065702651 -0.0065702651 -0.0027272255 0.0045963024 -0.0043248362 -0.0084531426 -0.0065702651 0 14399100 -0.0065702716 -0.0065702716 -2.7735919e-05 0.00089751828 -0.00045732189 -0.00052340414 -0.0065702716 0 14399200 -0.0065702755 -0.0065702755 -8.4309268e-07 -4.7163346e-07 -1.303662e-06 -7.539826e-07 -0.0065702755 0 14399300 -0.0065702792 -0.0065702792 -8.1816216e-07 -2.4320673e-06 4.8039844e-07 -5.0281756e-07 -0.0065702792 0 14399400 -0.0065702828 -0.0065702828 -7.931525e-07 -2.3828247e-06 4.7731374e-07 -4.7394651e-07 -0.0065702828 0 14399500 -0.0065702862 -0.0065702862 -7.6922026e-07 -2.3296653e-06 4.6895547e-07 -4.4695096e-07 -0.0065702862 0 14399600 -0.0065702895 -0.0065702895 -7.4631425e-07 -2.2779283e-06 4.6065942e-07 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-0.0065704084 -0.0065704084 -1.5293935e-07 -4.8631052e-07 9.6371633e-08 -6.8879154e-08 -0.0065704084 0 14408700 -0.006570409 -0.006570409 -1.5143713e-07 -4.8050075e-07 9.5042893e-08 -6.8853514e-08 -0.006570409 0 14408800 -0.0065704097 -0.0065704097 -1.4996413e-07 -4.7480692e-07 9.3741364e-08 -6.8826841e-08 -0.0065704097 0 14408900 -0.0065704103 -0.0065704103 -1.4851959e-07 -4.6922617e-07 9.246638e-08 -6.8798989e-08 -0.0065704103 0 14409000 -0.0065704109 -0.0065704109 -1.4710274e-07 -4.6375573e-07 9.1217321e-08 -6.8769817e-08 -0.0065704109 0 14409068 -0.0065704114 -0.0065704114 -1.4615472e-07 -4.6009746e-07 9.0382461e-08 -6.8749149e-08 -0.0065704114 0 Loop time of 43.9602 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657026505648 -0.00657041135973 -0.00657041136603 Force two-norm initial, final = 2.85485e-05 2.5101e-06 Force max component initial, final = 2.23109e-05 5.63753e-07 Final line search alpha, max atom move = 1 5.63753e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.581 | 39.581 | 39.581 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92613 | 0.92613 | 0.92613 | 0.0 | 2.11 Output | 0.040887 | 0.040887 | 0.040887 | 0.0 | 0.09 Modify | 0.047584 | 0.047584 | 0.047584 | 0.0 | 0.11 Other | | 3.365 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14409068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14409068 -0.0065719112 -0.0065719112 -0.0019547618 0.0053478867 -0.004643445 -0.0065687272 -0.0065719112 0 14409100 -0.006571917 -0.006571917 -1.9898406e-05 0.00094463506 -0.00058042904 -0.00042390123 -0.006571917 0 14409200 -0.0065719199 -0.0065719199 -5.7821751e-07 1.3381567e-06 -2.3864902e-06 -6.8631912e-07 -0.0065719199 0 14409300 -0.0065719227 -0.0065719227 -5.6265026e-07 -8.7716734e-07 -3.4628482e-07 -4.6449863e-07 -0.0065719227 0 14409400 -0.0065719254 -0.0065719254 -5.4676767e-07 -8.6343919e-07 -3.3204665e-07 -4.4481718e-07 -0.0065719254 0 14409500 -0.006571928 -0.006571928 -5.3156415e-07 -8.4426758e-07 -3.2401215e-07 -4.2641272e-07 -0.006571928 0 14409600 -0.0065719306 -0.0065719306 -5.1700799e-07 -8.256372e-07 -3.1627485e-07 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-0.0065720148 0 14415900 -0.0065720156 -0.0065720156 -1.6987532e-07 -2.7167548e-07 -1.0575679e-07 -1.3219369e-07 -0.0065720156 0 14416000 -0.0065720164 -0.0065720164 -1.6802851e-07 -2.6806309e-07 -1.0447483e-07 -1.315476e-07 -0.0065720164 0 14416100 -0.0065720173 -0.0065720173 -1.6622347e-07 -2.6452987e-07 -1.0322106e-07 -1.3091948e-07 -0.0065720173 0 14416200 -0.0065720181 -0.0065720181 -1.6445889e-07 -2.6107372e-07 -1.019947e-07 -1.3030826e-07 -0.0065720181 0 14416300 -0.0065720189 -0.0065720189 -1.6273349e-07 -2.5769261e-07 -1.0079496e-07 -1.2971289e-07 -0.0065720189 0 14416400 -0.0065720197 -0.0065720197 -1.6104603e-07 -2.5438455e-07 -9.9621108e-08 -1.2913242e-07 -0.0065720197 0 14416500 -0.0065720205 -0.0065720205 -1.5939534e-07 -2.5114763e-07 -9.8472418e-08 -1.2856596e-07 -0.0065720205 0 14416600 -0.0065720213 -0.0065720213 -1.5778027e-07 -2.4797998e-07 -9.7348197e-08 -1.2801265e-07 -0.0065720213 0 14416700 -0.006572022 -0.006572022 -1.5619976e-07 -2.4487982e-07 -9.6247769e-08 -1.2747169e-07 -0.006572022 0 14416800 -0.0065720228 -0.0065720228 -1.5465274e-07 -2.4184536e-07 -9.5170479e-08 -1.2694237e-07 -0.0065720228 0 14416900 -0.0065720236 -0.0065720236 -1.531382e-07 -2.3887492e-07 -9.4115702e-08 -1.2642396e-07 -0.0065720236 0 14417000 -0.0065720243 -0.0065720243 -1.5165517e-07 -2.3596684e-07 -9.308282e-08 -1.2591586e-07 -0.0065720243 0 14417100 -0.0065720251 -0.0065720251 -1.5020272e-07 -2.3311949e-07 -9.2071238e-08 -1.2541742e-07 -0.0065720251 0 14417200 -0.0065720258 -0.0065720258 -1.4877995e-07 -2.3033134e-07 -9.1080398e-08 -1.2492811e-07 -0.0065720258 0 14417300 -0.0065720266 -0.0065720266 -1.4738598e-07 -2.2760085e-07 -9.0109723e-08 -1.2444737e-07 -0.0065720266 0 14417400 -0.0065720273 -0.0065720273 -1.4601998e-07 -2.2492654e-07 -8.9158694e-08 -1.239747e-07 -0.0065720273 0 14417500 -0.006572028 -0.006572028 -1.4468115e-07 -2.2230701e-07 -8.8226794e-08 -1.2350966e-07 -0.006572028 0 14417600 -0.0065720288 -0.0065720288 -1.4336871e-07 -2.1974083e-07 -8.7313492e-08 -1.2305181e-07 -0.0065720288 0 14417700 -0.0065720295 -0.0065720295 -1.4208192e-07 -2.1722667e-07 -8.6418331e-08 -1.2260075e-07 -0.0065720295 0 14417800 -0.0065720302 -0.0065720302 -1.4082004e-07 -2.1476322e-07 -8.5540815e-08 -1.2215608e-07 -0.0065720302 0 14417900 -0.0065720309 -0.0065720309 -1.3958238e-07 -2.1234918e-07 -8.4680497e-08 -1.2171747e-07 -0.0065720309 0 14418000 -0.0065720316 -0.0065720316 -1.3836828e-07 -2.0998333e-07 -8.3836919e-08 -1.2128458e-07 -0.0065720316 0 14418100 -0.0065720323 -0.0065720323 -1.3717707e-07 -2.0766446e-07 -8.3009666e-08 -1.2085709e-07 -0.0065720323 0 14418200 -0.006572033 -0.006572033 -1.3600814e-07 -2.0539139e-07 -8.2198299e-08 -1.2043474e-07 -0.006572033 0 14418300 -0.0065720337 -0.0065720337 -1.3486089e-07 -2.0316297e-07 -8.1402438e-08 -1.2001725e-07 -0.0065720337 0 14418400 -0.0065720344 -0.0065720344 -1.3373471e-07 -2.0097812e-07 -8.0621664e-08 -1.1960435e-07 -0.0065720344 0 14418500 -0.0065720351 -0.0065720351 -1.3262906e-07 -1.9883575e-07 -7.9855615e-08 -1.1919583e-07 -0.0065720351 0 14418600 -0.0065720358 -0.0065720358 -1.3154339e-07 -1.9673479e-07 -7.9103905e-08 -1.1879146e-07 -0.0065720358 0 14418700 -0.0065720364 -0.0065720364 -1.3047715e-07 -1.9467426e-07 -7.8366177e-08 -1.1839103e-07 -0.0065720364 0 14418800 -0.0065720371 -0.0065720371 -1.2942987e-07 -1.9265314e-07 -7.7642085e-08 -1.1799438e-07 -0.0065720371 0 14418900 -0.0065720378 -0.0065720378 -1.2840103e-07 -1.9067048e-07 -7.6931297e-08 -1.176013e-07 -0.0065720378 0 14419000 -0.0065720384 -0.0065720384 -1.2739016e-07 -1.8872535e-07 -7.6233474e-08 -1.1721166e-07 -0.0065720384 0 14419068 -0.0065720389 -0.0065720389 -1.267128e-07 -1.8742363e-07 -7.5766203e-08 -1.1694857e-07 -0.0065720389 0 Loop time of 43.9423 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657191124107 -0.00657203886996 -0.00657203887651 Force two-norm initial, final = 2.60652e-05 2.56008e-06 Force max component initial, final = 1.7334e-05 5.47713e-07 Final line search alpha, max atom move = 1 5.47713e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.556 | 39.556 | 39.556 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2681 | 1.2681 | 1.2681 | 0.0 | 2.89 Output | 0.0034733 | 0.0034733 | 0.0034733 | 0.0 | 0.01 Modify | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.12 Other | | 3.063 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14419068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14419068 -0.0065729753 -0.0065729753 -0.0012200349 0.0047531309 -0.0050083963 -0.0034048391 -0.0065729753 0 14419100 -0.0065729791 -0.0065729791 -1.2439534e-05 0.00083070556 -0.00065925237 -0.0002087718 -0.0065729791 0 14419200 -0.0065729806 -0.0065729806 -2.8385829e-07 2.2753338e-06 -2.7669718e-06 -3.5993686e-07 -0.0065729806 0 14419300 -0.006572982 -0.006572982 -2.7826885e-07 1.44176e-07 -7.5070745e-07 -2.282751e-07 -0.006572982 0 14419400 -0.0065729833 -0.0065729833 -2.7236442e-07 1.355833e-07 -7.2998412e-07 -2.2269243e-07 -0.0065729833 0 14419500 -0.0065729847 -0.0065729847 -2.6668875e-07 1.3282336e-07 -7.1531113e-07 -2.1757847e-07 -0.0065729847 0 14419600 -0.006572986 -0.006572986 -2.6123221e-07 1.3012807e-07 -7.0105259e-07 -2.127721e-07 -0.006572986 0 14419700 -0.0065729873 -0.0065729873 -2.5598418e-07 1.2748161e-07 -6.8718062e-07 -2.0825352e-07 -0.0065729873 0 14419800 -0.0065729885 -0.0065729885 -2.5093462e-07 1.2488393e-07 -6.7368338e-07 -2.040044e-07 -0.0065729885 0 14419900 -0.0065729898 -0.0065729898 -2.4607404e-07 1.2233495e-07 -6.6054946e-07 -2.0000761e-07 -0.0065729898 0 14420000 -0.006572991 -0.006572991 -2.4139346e-07 1.1983453e-07 -6.4776783e-07 -1.9624707e-07 -0.006572991 0 14420100 -0.0065729922 -0.0065729922 -2.3688436e-07 1.1738246e-07 -6.3532783e-07 -1.9270771e-07 -0.0065729922 0 14420200 -0.0065729933 -0.0065729933 -2.3253873e-07 1.1497843e-07 -6.2321917e-07 -1.8937546e-07 -0.0065729933 0 14420300 -0.0065729945 -0.0065729945 -2.2834893e-07 1.1262212e-07 -6.1143187e-07 -1.8623705e-07 -0.0065729945 0 14420400 -0.0065729956 -0.0065729956 -2.2430776e-07 1.1031312e-07 -5.9995628e-07 -1.8328012e-07 -0.0065729956 0 14420500 -0.0065729967 -0.0065729967 -2.2040839e-07 1.08051e-07 -5.8878311e-07 -1.8049306e-07 -0.0065729967 0 14420600 -0.0065729978 -0.0065729978 -2.1664434e-07 1.0583529e-07 -5.7790334e-07 -1.7786498e-07 -0.0065729978 0 14420700 -0.0065729989 -0.0065729989 -2.130095e-07 1.0366545e-07 -5.6730825e-07 -1.7538571e-07 -0.0065729989 0 14420800 -0.0065729999 -0.0065729999 -2.0949805e-07 1.0154093e-07 -5.5698938e-07 -1.730457e-07 -0.0065729999 0 14420900 -0.006573001 -0.006573001 -2.0610447e-07 9.9461176e-08 -5.4693858e-07 -1.70836e-07 -0.006573001 0 14421000 -0.006573002 -0.006573002 -2.0282356e-07 9.7425544e-08 -5.3714795e-07 -1.6874826e-07 -0.006573002 0 14421100 -0.006573003 -0.006573003 -1.9965034e-07 9.5433432e-08 -5.2760985e-07 -1.6677461e-07 -0.006573003 0 14421200 -0.006573004 -0.006573004 -1.9658012e-07 9.3484195e-08 -5.1831685e-07 -1.6490769e-07 -0.006573004 0 14421300 -0.006573005 -0.006573005 -1.9360844e-07 9.1577151e-08 -5.092618e-07 -1.6314066e-07 -0.006573005 0 14421400 -0.006573006 -0.006573006 -1.9073105e-07 8.9711642e-08 -5.0043776e-07 -1.6146703e-07 -0.006573006 0 14421500 -0.0065730069 -0.0065730069 -1.8794395e-07 8.788698e-08 -4.9183802e-07 -1.5988081e-07 -0.0065730069 0 14421600 -0.0065730079 -0.0065730079 -1.852433e-07 8.6102458e-08 -4.8345605e-07 -1.583763e-07 -0.0065730079 0 14421700 -0.0065730088 -0.0065730088 -1.8262546e-07 8.4357383e-08 -4.7528556e-07 -1.5694822e-07 -0.0065730088 0 14421800 -0.0065730097 -0.0065730097 -1.8008701e-07 8.2651044e-08 -4.6732044e-07 -1.5559163e-07 -0.0065730097 0 14421900 -0.0065730106 -0.0065730106 -1.7762464e-07 8.0982739e-08 -4.5955479e-07 -1.5430187e-07 -0.0065730106 0 14422000 -0.0065730115 -0.0065730115 -1.7523524e-07 7.9351746e-08 -4.5198286e-07 -1.5307461e-07 -0.0065730115 0 14422100 -0.0065730124 -0.0065730124 -1.7291584e-07 7.7757362e-08 -4.4459912e-07 -1.5190578e-07 -0.0065730124 0 14422200 -0.0065730133 -0.0065730133 -1.7066363e-07 7.6198856e-08 -4.3739818e-07 -1.5079156e-07 -0.0065730133 0 14422300 -0.0065730142 -0.0065730142 -1.684759e-07 7.4675536e-08 -4.3037483e-07 -1.497284e-07 -0.0065730142 0 14422400 -0.006573015 -0.006573015 -1.6635009e-07 7.3186698e-08 -4.2352402e-07 -1.4871296e-07 -0.006573015 0 14422500 -0.0065730159 -0.0065730159 -1.6428379e-07 7.1731613e-08 -4.1684086e-07 -1.4774213e-07 -0.0065730159 0 14422600 -0.0065730167 -0.0065730167 -1.6227465e-07 7.0309624e-08 -4.103206e-07 -1.4681298e-07 -0.0065730167 0 14422700 -0.0065730175 -0.0065730175 -1.6032047e-07 6.8920006e-08 -4.0395865e-07 -1.4592277e-07 -0.0065730175 0 14422800 -0.0065730184 -0.0065730184 -1.5841913e-07 6.7562094e-08 -3.9775053e-07 -1.4506897e-07 -0.0065730184 0 14422900 -0.0065730192 -0.0065730192 -1.5656864e-07 6.6235193e-08 -3.9169195e-07 -1.4424916e-07 -0.0065730192 0 14423000 -0.00657302 -0.00657302 -1.5476705e-07 6.4938647e-08 -3.8577869e-07 -1.4346111e-07 -0.00657302 0 14423100 -0.0065730208 -0.0065730208 -1.5301255e-07 6.3671792e-08 -3.800067e-07 -1.4270275e-07 -0.0065730208 0 14423200 -0.0065730216 -0.0065730216 -1.5130339e-07 6.2433975e-08 -3.7437203e-07 -1.4197211e-07 -0.0065730216 0 14423300 -0.0065730224 -0.0065730224 -1.496379e-07 6.1224542e-08 -3.6887088e-07 -1.4126737e-07 -0.0065730224 0 14423400 -0.0065730232 -0.0065730232 -1.4801449e-07 6.0042871e-08 -3.6349953e-07 -1.405868e-07 -0.0065730232 0 14423500 -0.0065730239 -0.0065730239 -1.4643162e-07 5.8888327e-08 -3.5825438e-07 -1.3992883e-07 -0.0065730239 0 14423600 -0.0065730247 -0.0065730247 -1.4488787e-07 5.7760295e-08 -3.5313195e-07 -1.3929196e-07 -0.0065730247 0 14423700 -0.0065730255 -0.0065730255 -1.4338182e-07 5.6658181e-08 -3.4812885e-07 -1.3867479e-07 -0.0065730255 0 14423800 -0.0065730262 -0.0065730262 -1.4191215e-07 5.5581375e-08 -3.4324181e-07 -1.3807601e-07 -0.0065730262 0 14423900 -0.006573027 -0.006573027 -1.4047759e-07 5.4529303e-08 -3.3846765e-07 -1.3749441e-07 -0.006573027 0 14424000 -0.0065730277 -0.0065730277 -1.3907692e-07 5.3501376e-08 -3.3380326e-07 -1.3692888e-07 -0.0065730277 0 14424100 -0.0065730284 -0.0065730284 -1.3770899e-07 5.2497046e-08 -3.2924568e-07 -1.3637833e-07 -0.0065730284 0 14424200 -0.0065730292 -0.0065730292 -1.3637266e-07 5.1515753e-08 -3.2479197e-07 -1.3584176e-07 -0.0065730292 0 14424300 -0.0065730299 -0.0065730299 -1.3506688e-07 5.0556944e-08 -3.204393e-07 -1.3531828e-07 -0.0065730299 0 14424400 -0.0065730306 -0.0065730306 -1.3379062e-07 4.9620108e-08 -3.1618497e-07 -1.34807e-07 -0.0065730306 0 14424500 -0.0065730313 -0.0065730313 -1.3254291e-07 4.8704707e-08 -3.1202631e-07 -1.3430713e-07 -0.0065730313 0 14424600 -0.006573032 -0.006573032 -1.313228e-07 4.7810237e-08 -3.0796072e-07 -1.3381792e-07 -0.006573032 0 14424700 -0.0065730327 -0.0065730327 -1.301294e-07 4.6936191e-08 -3.0398572e-07 -1.3333867e-07 -0.0065730327 0 14424800 -0.0065730334 -0.0065730334 -1.2896183e-07 4.608208e-08 -3.0009886e-07 -1.3286872e-07 -0.0065730334 0 14424900 -0.0065730341 -0.0065730341 -1.2781928e-07 4.5247439e-08 -2.962978e-07 -1.3240747e-07 -0.0065730341 0 14425000 -0.0065730348 -0.0065730348 -1.2670094e-07 4.443177e-08 -2.9258024e-07 -1.3195435e-07 -0.0065730348 0 14425100 -0.0065730355 -0.0065730355 -1.2560605e-07 4.3634639e-08 -2.8894396e-07 -1.3150884e-07 -0.0065730355 0 14425200 -0.0065730362 -0.0065730362 -1.2453388e-07 4.2855593e-08 -2.8538679e-07 -1.3107044e-07 -0.0065730362 0 14425300 -0.0065730369 -0.0065730369 -1.2348372e-07 4.209418e-08 -2.8190665e-07 -1.306387e-07 -0.0065730369 0 14425400 -0.0065730375 -0.0065730375 -1.2245491e-07 4.1349974e-08 -2.785015e-07 -1.302132e-07 -0.0065730375 0 14425500 -0.0065730382 -0.0065730382 -1.2144677e-07 4.062256e-08 -2.7516936e-07 -1.2979352e-07 -0.0065730382 0 14425600 -0.0065730389 -0.0065730389 -1.204587e-07 3.9911539e-08 -2.7190831e-07 -1.2937932e-07 -0.0065730389 0 14425700 -0.0065730395 -0.0065730395 -1.1949009e-07 3.9216489e-08 -2.687165e-07 -1.2897025e-07 -0.0065730395 0 14425800 -0.0065730402 -0.0065730402 -1.1854035e-07 3.8537025e-08 -2.655921e-07 -1.2856598e-07 -0.0065730402 0 14425900 -0.0065730408 -0.0065730408 -1.1760895e-07 3.7872762e-08 -2.6253337e-07 -1.2816626e-07 -0.0065730408 0 14426000 -0.0065730415 -0.0065730415 -1.1669533e-07 3.7223344e-08 -2.5953859e-07 -1.2777076e-07 -0.0065730415 0 14426100 -0.0065730421 -0.0065730421 -1.1579899e-07 3.6588387e-08 -2.5660611e-07 -1.2737925e-07 -0.0065730421 0 14426200 -0.0065730428 -0.0065730428 -1.1491942e-07 3.5967545e-08 -2.537343e-07 -1.2699151e-07 -0.0065730428 0 14426300 -0.0065730434 -0.0065730434 -1.1405614e-07 3.5360464e-08 -2.5092161e-07 -1.2660728e-07 -0.0065730434 0 14426400 -0.006573044 -0.006573044 -1.1320871e-07 3.4766812e-08 -2.4816652e-07 -1.2622642e-07 -0.006573044 0 14426500 -0.0065730447 -0.0065730447 -1.1237666e-07 3.4186252e-08 -2.4546756e-07 -1.2584868e-07 -0.0065730447 0 14426600 -0.0065730453 -0.0065730453 -1.1155958e-07 3.3618461e-08 -2.4282328e-07 -1.2547393e-07 -0.0065730453 0 14426700 -0.0065730459 -0.0065730459 -1.1075705e-07 3.3063132e-08 -2.4023228e-07 -1.2510199e-07 -0.0065730459 0 14426800 -0.0065730465 -0.0065730465 -1.0996866e-07 3.2519952e-08 -2.3769322e-07 -1.2473272e-07 -0.0065730465 0 14426900 -0.0065730471 -0.0065730471 -1.0919405e-07 3.1988619e-08 -2.3520478e-07 -1.2436599e-07 -0.0065730471 0 14427000 -0.0065730477 -0.0065730477 -1.0843283e-07 3.1468841e-08 -2.3276568e-07 -1.2400166e-07 -0.0065730477 0 14427100 -0.0065730483 -0.0065730483 -1.0768464e-07 3.0960346e-08 -2.3037466e-07 -1.2363962e-07 -0.0065730483 0 14427200 -0.006573049 -0.006573049 -1.0694915e-07 3.0462839e-08 -2.2803052e-07 -1.2327977e-07 -0.006573049 0 14427300 -0.0065730496 -0.0065730496 -1.0622602e-07 2.9976059e-08 -2.257321e-07 -1.22922e-07 -0.0065730496 0 14427400 -0.0065730502 -0.0065730502 -1.0551491e-07 2.949974e-08 -2.2347825e-07 -1.2256624e-07 -0.0065730502 0 14427500 -0.0065730507 -0.0065730507 -1.0481553e-07 2.9033618e-08 -2.2126785e-07 -1.2221236e-07 -0.0065730507 0 14427600 -0.0065730513 -0.0065730513 -1.0412757e-07 2.857745e-08 -2.1909982e-07 -1.2186034e-07 -0.0065730513 0 14427700 -0.0065730519 -0.0065730519 -1.0345074e-07 2.8130993e-08 -2.1697312e-07 -1.2151009e-07 -0.0065730519 0 14427800 -0.0065730525 -0.0065730525 -1.0278475e-07 2.7694e-08 -2.1488672e-07 -1.2116152e-07 -0.0065730525 0 14427900 -0.0065730531 -0.0065730531 -1.0212934e-07 2.7266245e-08 -2.1283965e-07 -1.2081462e-07 -0.0065730531 0 14428000 -0.0065730537 -0.0065730537 -1.0148424e-07 2.6847492e-08 -2.1083092e-07 -1.204693e-07 -0.0065730537 0 14428100 -0.0065730542 -0.0065730542 -1.0084919e-07 2.6437537e-08 -2.088596e-07 -1.2012552e-07 -0.0065730542 0 14428200 -0.0065730548 -0.0065730548 -1.0022395e-07 2.6036159e-08 -2.0692477e-07 -1.1978324e-07 -0.0065730548 0 14428300 -0.0065730554 -0.0065730554 -9.960828e-08 2.564313e-08 -2.0502556e-07 -1.1944241e-07 -0.0065730554 0 14428400 -0.006573056 -0.006573056 -9.9001944e-08 2.5258273e-08 -2.031611e-07 -1.1910301e-07 -0.006573056 0 14428500 -0.0065730565 -0.0065730565 -9.8404725e-08 2.4881366e-08 -2.0133054e-07 -1.18765e-07 -0.0065730565 0 14428600 -0.0065730571 -0.0065730571 -9.7816402e-08 2.4512228e-08 -1.9953309e-07 -1.1842835e-07 -0.0065730571 0 14428700 -0.0065730577 -0.0065730577 -9.7236757e-08 2.4150677e-08 -1.9776793e-07 -1.1809302e-07 -0.0065730577 0 14428800 -0.0065730582 -0.0065730582 -9.6665589e-08 2.379652e-08 -1.9603429e-07 -1.1775899e-07 -0.0065730582 0 14428900 -0.0065730588 -0.0065730588 -9.6102713e-08 2.3449565e-08 -1.9433144e-07 -1.1742626e-07 -0.0065730588 0 14429000 -0.0065730593 -0.0065730593 -9.5547929e-08 2.3109656e-08 -1.9265864e-07 -1.1709481e-07 -0.0065730593 0 14429068 -0.0065730597 -0.0065730597 -9.5175204e-08 2.2882452e-08 -1.9153792e-07 -1.1687014e-07 -0.0065730597 0 Loop time of 43.7002 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657297531546 -0.00657305968635 -0.00657305969185 Force two-norm initial, final = 2.06668e-05 2.34431e-06 Force max component initial, final = 1.32147e-05 4.53516e-07 Final line search alpha, max atom move = 1 4.53516e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84443 | 0.84443 | 0.84443 | 0.0 | 1.93 Output | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.05 Modify | 0.067808 | 0.067808 | 0.067808 | 0.0 | 0.16 Other | | 3.357 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14429068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14429068 -0.0065726842 -0.0065726842 0.00053285788 0.0047169301 -0.0046220476 0.0015036911 -0.0065726842 0 14429100 -0.006572687 -0.006572687 4.912414e-06 0.00067343156 -0.00073972069 8.1026376e-05 -0.006572687 0 14429200 -0.0065726876 -0.0065726876 -5.8528336e-08 1.8672122e-06 -1.8647751e-06 -1.7802209e-07 -0.0065726876 0 14429300 -0.0065726881 -0.0065726881 -5.8801078e-08 -6.306437e-08 4.8640639e-08 -1.619795e-07 -0.0065726881 0 14429400 -0.0065726886 -0.0065726886 -5.8890459e-08 -6.4050843e-08 4.6861741e-08 -1.5948227e-07 -0.0065726886 0 14429500 -0.0065726891 -0.0065726891 -5.8979379e-08 -5.984182e-08 4.0123736e-08 -1.5722005e-07 -0.0065726891 0 14429600 -0.0065726895 -0.0065726895 -5.9067776e-08 -5.5761585e-08 3.3599243e-08 -1.5504099e-07 -0.0065726895 0 14429700 -0.00657269 -0.00657269 -5.9155142e-08 -5.1819924e-08 2.7295182e-08 -1.5294068e-07 -0.00657269 0 14429800 -0.0065726905 -0.0065726905 -5.9241058e-08 -4.8012244e-08 2.1204556e-08 -1.5091549e-07 -0.0065726905 0 14429900 -0.006572691 -0.006572691 -5.9325113e-08 -4.4334012e-08 1.5320569e-08 -1.489619e-07 -0.006572691 0 14430000 -0.0065726915 -0.0065726915 -5.9406971e-08 -4.0780917e-08 9.6366174e-09 -1.4707661e-07 -0.0065726915 0 14430100 -0.0065726919 -0.0065726919 -5.9486314e-08 -3.7348749e-08 4.1463282e-09 -1.4525652e-07 -0.0065726919 0 14430200 -0.0065726924 -0.0065726924 -5.9562869e-08 -3.4033474e-08 -1.1564775e-09 -1.4349865e-07 -0.0065726924 0 14430300 -0.0065726929 -0.0065726929 -5.9636393e-08 -3.0831181e-08 -6.2777906e-09 -1.4180021e-07 -0.0065726929 0 14430400 -0.0065726933 -0.0065726933 -5.970669e-08 -2.7738133e-08 -1.1223408e-08 -1.4015853e-07 -0.0065726933 0 14430500 -0.0065726938 -0.0065726938 -5.9773562e-08 -2.4750664e-08 -1.5998936e-08 -1.3857109e-07 -0.0065726938 0 14430600 -0.0065726943 -0.0065726943 -5.9836868e-08 -2.1865274e-08 -2.0609812e-08 -1.3703552e-07 -0.0065726943 0 14430700 -0.0065726947 -0.0065726947 -5.9896458e-08 -1.907857e-08 -2.5061293e-08 -1.3554951e-07 -0.0065726947 0 14430800 -0.0065726952 -0.0065726952 -5.995224e-08 -1.6387295e-08 -2.9358473e-08 -1.3411095e-07 -0.0065726952 0 14430900 -0.0065726956 -0.0065726956 -6.0004105e-08 -1.3788266e-08 -3.3506272e-08 -1.3271778e-07 -0.0065726956 0 14431000 -0.0065726961 -0.0065726961 -6.0052008e-08 -1.1278473e-08 -3.7509492e-08 -1.3136806e-07 -0.0065726961 0 14431100 -0.0065726965 -0.0065726965 -6.0095865e-08 -8.85493e-09 -4.137273e-08 -1.3005993e-07 -0.0065726965 0 14431200 -0.006572697 -0.006572697 -6.0135656e-08 -6.5148055e-09 -4.5100483e-08 -1.2879168e-07 -0.006572697 0 14431300 -0.0065726974 -0.0065726974 -6.0171343e-08 -4.2553484e-09 -4.869707e-08 -1.2756161e-07 -0.0065726974 0 14431400 -0.0065726978 -0.0065726978 -6.0202922e-08 -2.073913e-09 -5.2166701e-08 -1.2636815e-07 -0.0065726978 0 14431500 -0.0065726983 -0.0065726983 -6.0230373e-08 3.2084096e-11 -5.5513415e-08 -1.2520979e-07 -0.0065726983 0 14431600 -0.0065726987 -0.0065726987 -6.0253726e-08 2.065106e-09 -5.8741177e-08 -1.2408511e-07 -0.0065726987 0 14431700 -0.0065726992 -0.0065726992 -6.0272986e-08 4.0275523e-09 -6.1853772e-08 -1.2299274e-07 -0.0065726992 0 14431800 -0.0065726996 -0.0065726996 -6.0288176e-08 5.9217395e-09 -6.48549e-08 -1.2193137e-07 -0.0065726996 0 14431900 -0.0065727 -0.0065727 -6.0299333e-08 7.749899e-09 -6.7748122e-08 -1.2089978e-07 -0.0065727 0 14432000 -0.0065727005 -0.0065727005 -6.0306499e-08 9.5141895e-09 -7.0536911e-08 -1.1989677e-07 -0.0065727005 0 14432100 -0.0065727009 -0.0065727009 -6.0309716e-08 1.121671e-08 -7.3224597e-08 -1.1892126e-07 -0.0065727009 0 14432200 -0.0065727013 -0.0065727013 -6.0309028e-08 1.2859479e-08 -7.5814421e-08 -1.1797214e-07 -0.0065727013 0 14432300 -0.0065727017 -0.0065727017 -6.03045e-08 1.4444436e-08 -7.8309526e-08 -1.1704841e-07 -0.0065727017 0 14432400 -0.0065727022 -0.0065727022 -6.0296193e-08 1.5973467e-08 -8.0712958e-08 -1.1614909e-07 -0.0065727022 0 14432500 -0.0065727026 -0.0065727026 -6.0284157e-08 1.7448415e-08 -8.3027637e-08 -1.1527325e-07 -0.0065727026 0 14432600 -0.006572703 -0.006572703 -6.0268461e-08 1.8871033e-08 -8.525642e-08 -1.1442e-07 -0.006572703 0 14432700 -0.0065727034 -0.0065727034 -6.0249193e-08 2.0243008e-08 -8.740208e-08 -1.1358851e-07 -0.0065727034 0 14432800 -0.0065727038 -0.0065727038 -6.0226405e-08 2.1566002e-08 -8.9467266e-08 -1.1277795e-07 -0.0065727038 0 14432900 -0.0065727042 -0.0065727042 -6.0200172e-08 2.2841617e-08 -9.1454567e-08 -1.1198757e-07 -0.0065727042 0 14433000 -0.0065727047 -0.0065727047 -6.0170584e-08 2.4071366e-08 -9.3366497e-08 -1.1121662e-07 -0.0065727047 0 14433100 -0.0065727051 -0.0065727051 -6.013769e-08 2.5256768e-08 -9.5205452e-08 -1.1046438e-07 -0.0065727051 0 14433200 -0.0065727055 -0.0065727055 -6.0101581e-08 2.6399256e-08 -9.69738e-08 -1.097302e-07 -0.0065727055 0 14433300 -0.0065727059 -0.0065727059 -6.0062344e-08 2.7500205e-08 -9.8673811e-08 -1.0901343e-07 -0.0065727059 0 14433400 -0.0065727063 -0.0065727063 -6.0020043e-08 2.8560979e-08 -1.0030767e-07 -1.0831343e-07 -0.0065727063 0 14433500 -0.0065727067 -0.0065727067 -5.9974756e-08 2.9582883e-08 -1.0187752e-07 -1.0762963e-07 -0.0065727067 0 14433600 -0.0065727071 -0.0065727071 -5.9926575e-08 3.0567164e-08 -1.0338542e-07 -1.0696147e-07 -0.0065727071 0 14433700 -0.0065727075 -0.0065727075 -5.9875555e-08 3.1515058e-08 -1.0483336e-07 -1.0630836e-07 -0.0065727075 0 14433800 -0.0065727079 -0.0065727079 -5.9821798e-08 3.2427732e-08 -1.0622327e-07 -1.0566985e-07 -0.0065727079 0 14433900 -0.0065727083 -0.0065727083 -5.9765368e-08 3.3306325e-08 -1.0755703e-07 -1.050454e-07 -0.0065727083 0 14434000 -0.0065727087 -0.0065727087 -5.9706343e-08 3.4151952e-08 -1.0883644e-07 -1.0443454e-07 -0.0065727087 0 14434100 -0.0065727091 -0.0065727091 -5.9644806e-08 3.4965664e-08 -1.1006327e-07 -1.0383681e-07 -0.0065727091 0 14434200 -0.0065727095 -0.0065727095 -5.9580825e-08 3.5748504e-08 -1.1123921e-07 -1.0325177e-07 -0.0065727095 0 14434300 -0.0065727099 -0.0065727099 -5.9514486e-08 3.6501461e-08 -1.1236591e-07 -1.02679e-07 -0.0065727099 0 14434400 -0.0065727103 -0.0065727103 -5.9445845e-08 3.7225517e-08 -1.1344494e-07 -1.0211811e-07 -0.0065727103 0 14434500 -0.0065727107 -0.0065727107 -5.937498e-08 3.7921612e-08 -1.1447786e-07 -1.0156869e-07 -0.0065727107 0 14434600 -0.0065727111 -0.0065727111 -5.9301967e-08 3.8590629e-08 -1.1546616e-07 -1.0103037e-07 -0.0065727111 0 14434700 -0.0065727115 -0.0065727115 -5.9226886e-08 3.923345e-08 -1.164113e-07 -1.0050281e-07 -0.0065727115 0 14434800 -0.0065727119 -0.0065727119 -5.9149786e-08 3.9850929e-08 -1.1731466e-07 -9.9985632e-08 -0.0065727119 0 14434900 -0.0065727123 -0.0065727123 -5.9070754e-08 4.0443877e-08 -1.1817759e-07 -9.9478551e-08 -0.0065727123 0 14435000 -0.0065727126 -0.0065727126 -5.8989847e-08 4.1013097e-08 -1.1900142e-07 -9.8981214e-08 -0.0065727126 0 14435100 -0.006572713 -0.006572713 -5.8907128e-08 4.1559357e-08 -1.1978741e-07 -9.8493333e-08 -0.006572713 0 14435200 -0.0065727134 -0.0065727134 -5.8822673e-08 4.2083384e-08 -1.205368e-07 -9.8014608e-08 -0.0065727134 0 14435300 -0.0065727138 -0.0065727138 -5.8736531e-08 4.2585922e-08 -1.2125076e-07 -9.7544754e-08 -0.0065727138 0 14435400 -0.0065727142 -0.0065727142 -5.8648776e-08 4.3067638e-08 -1.2193048e-07 -9.7083486e-08 -0.0065727142 0 14435500 -0.0065727146 -0.0065727146 -5.8559465e-08 4.3529223e-08 -1.2257704e-07 -9.6630582e-08 -0.0065727146 0 14435600 -0.0065727149 -0.0065727149 -5.8468651e-08 4.3971334e-08 -1.2319154e-07 -9.6185753e-08 -0.0065727149 0 14435700 -0.0065727153 -0.0065727153 -5.8376396e-08 4.4394585e-08 -1.2377501e-07 -9.5748758e-08 -0.0065727153 0 14435800 -0.0065727157 -0.0065727157 -5.8282759e-08 4.4799601e-08 -1.2432849e-07 -9.5319385e-08 -0.0065727157 0 14435900 -0.0065727161 -0.0065727161 -5.8187788e-08 4.5186971e-08 -1.2485295e-07 -9.4897387e-08 -0.0065727161 0 14436000 -0.0065727164 -0.0065727164 -5.809155e-08 4.5557255e-08 -1.2534934e-07 -9.448257e-08 -0.0065727164 0 14436100 -0.0065727168 -0.0065727168 -5.799409e-08 4.591102e-08 -1.2581858e-07 -9.4074706e-08 -0.0065727168 0 14436200 -0.0065727172 -0.0065727172 -5.7895449e-08 4.6248807e-08 -1.2626156e-07 -9.3673591e-08 -0.0065727172 0 14436300 -0.0065727176 -0.0065727176 -5.7795693e-08 4.6571116e-08 -1.2667915e-07 -9.327905e-08 -0.0065727176 0 14436400 -0.0065727179 -0.0065727179 -5.7694862e-08 4.6878461e-08 -1.2707218e-07 -9.2890864e-08 -0.0065727179 0 14436500 -0.0065727183 -0.0065727183 -5.7593008e-08 4.7171326e-08 -1.2744146e-07 -9.2508889e-08 -0.0065727183 0 14436600 -0.0065727187 -0.0065727187 -5.7490181e-08 4.7450173e-08 -1.2778778e-07 -9.2132935e-08 -0.0065727187 0 14436700 -0.0065727191 -0.0065727191 -5.738641e-08 4.771548e-08 -1.281119e-07 -9.176281e-08 -0.0065727191 0 14436800 -0.0065727194 -0.0065727194 -5.7281754e-08 4.7967673e-08 -1.2841454e-07 -9.1398394e-08 -0.0065727194 0 14436900 -0.0065727198 -0.0065727198 -5.7176246e-08 4.8207179e-08 -1.2869642e-07 -9.1039498e-08 -0.0065727198 0 14437000 -0.0065727202 -0.0065727202 -5.7069938e-08 4.8434416e-08 -1.2895824e-07 -9.0685988e-08 -0.0065727202 0 14437100 -0.0065727205 -0.0065727205 -5.6962858e-08 4.8649788e-08 -1.2920066e-07 -9.0337701e-08 -0.0065727205 0 14437200 -0.0065727209 -0.0065727209 -5.6855057e-08 4.8853666e-08 -1.2942433e-07 -8.9994508e-08 -0.0065727209 0 14437300 -0.0065727212 -0.0065727212 -5.6746559e-08 4.9046449e-08 -1.2962986e-07 -8.9656267e-08 -0.0065727212 0 14437400 -0.0065727216 -0.0065727216 -5.6637419e-08 4.9228474e-08 -1.2981787e-07 -8.9322857e-08 -0.0065727216 0 14437500 -0.006572722 -0.006572722 -5.652766e-08 4.9400111e-08 -1.2998896e-07 -8.8994136e-08 -0.006572722 0 14437600 -0.0065727223 -0.0065727223 -5.6417307e-08 4.9561719e-08 -1.3014366e-07 -8.8669978e-08 -0.0065727223 0 14437700 -0.0065727227 -0.0065727227 -5.6306415e-08 4.9713585e-08 -1.3028256e-07 -8.8350268e-08 -0.0065727227 0 14437800 -0.006572723 -0.006572723 -5.6195014e-08 4.9856057e-08 -1.3040619e-07 -8.8034914e-08 -0.006572723 0 14437900 -0.0065727234 -0.0065727234 -5.6083123e-08 4.9989439e-08 -1.3051503e-07 -8.772378e-08 -0.0065727234 0 14438000 -0.0065727238 -0.0065727238 -5.5970775e-08 5.011403e-08 -1.3060961e-07 -8.7416743e-08 -0.0065727238 0 14438100 -0.0065727241 -0.0065727241 -5.5858007e-08 5.0230117e-08 -1.3069041e-07 -8.7113726e-08 -0.0065727241 0 14438200 -0.0065727245 -0.0065727245 -5.5744855e-08 5.0337973e-08 -1.3075791e-07 -8.6814627e-08 -0.0065727245 0 14438300 -0.0065727248 -0.0065727248 -5.5631331e-08 5.0437898e-08 -1.3081254e-07 -8.6519347e-08 -0.0065727248 0 14438400 -0.0065727252 -0.0065727252 -5.5517462e-08 5.0530135e-08 -1.3085476e-07 -8.622776e-08 -0.0065727252 0 14438500 -0.0065727255 -0.0065727255 -5.5403283e-08 5.0614937e-08 -1.3088497e-07 -8.5939812e-08 -0.0065727255 0 14438600 -0.0065727259 -0.0065727259 -5.528882e-08 5.0692559e-08 -1.3090362e-07 -8.5655397e-08 -0.0065727259 0 14438700 -0.0065727262 -0.0065727262 -5.5174092e-08 5.0763238e-08 -1.3091108e-07 -8.5374435e-08 -0.0065727262 0 14438800 -0.0065727266 -0.0065727266 -5.5059127e-08 5.0827204e-08 -1.3090775e-07 -8.5096838e-08 -0.0065727266 0 14438900 -0.0065727269 -0.0065727269 -5.4943953e-08 5.0884679e-08 -1.30894e-07 -8.4822535e-08 -0.0065727269 0 14439000 -0.0065727273 -0.0065727273 -5.4828574e-08 5.0935895e-08 -1.3087019e-07 -8.4551427e-08 -0.0065727273 0 14439068 -0.0065727275 -0.0065727275 -5.4750019e-08 5.0967243e-08 -1.3084844e-07 -8.4368863e-08 -0.0065727275 0 Loop time of 43.6897 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657268416809 -0.00657272749642 -0.00657272749988 Force two-norm initial, final = 1.80111e-05 1.85974e-06 Force max component initial, final = 1.24446e-05 3.38406e-07 Final line search alpha, max atom move = 1 3.38406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.07 | 39.07 | 39.07 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2402 | 1.2402 | 1.2402 | 0.0 | 2.84 Output | 0.0035183 | 0.0035183 | 0.0035183 | 0.0 | 0.01 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.28 Other | | 3.255 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14439068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14439068 -0.0065708789 -0.0065708789 0.0024505758 0.0040322104 -0.0041486079 0.007468125 -0.0065708789 0 14439100 -0.0065708837 -0.0065708837 2.3856656e-05 0.00041575291 -0.00079429796 0.00045011502 -0.0065708837 0 14439200 -0.0065708858 -0.0065708858 -1.9245852e-08 -1.5960743e-07 1.0110743e-06 -9.0920448e-07 -0.0065708858 0 14439300 -0.0065708877 -0.0065708877 -1.3447726e-08 -1.6412797e-06 2.6152815e-06 -1.0143449e-06 -0.0065708877 0 14439400 -0.0065708895 -0.0065708895 -8.1841385e-09 -1.5951578e-06 2.5432238e-06 -9.726184e-07 -0.0065708895 0 14439500 -0.0065708913 -0.0065708913 -3.4232034e-09 -1.5464056e-06 2.4692496e-06 -9.3311365e-07 -0.0065708913 0 14439600 -0.0065708929 -0.0065708929 8.7328899e-10 -1.4993223e-06 2.3975586e-06 -8.9561647e-07 -0.0065708929 0 14439700 -0.0065708945 -0.0065708945 4.7404907e-09 -1.4538542e-06 2.3280872e-06 -8.6001151e-07 -0.0065708945 0 14439800 -0.0065708959 -0.0065708959 8.2110419e-09 -1.4099386e-06 2.2607627e-06 -8.26191e-07 -0.0065708959 0 14439900 -0.0065708974 -0.0065708974 1.1315277e-08 -1.3675156e-06 2.1955152e-06 -7.9405378e-07 -0.0065708974 0 14440000 -0.0065708987 -0.0065708987 1.408138e-08 -1.3265279e-06 2.1322769e-06 -7.6350491e-07 -0.0065708987 0 14440100 -0.0065709 -0.0065709 1.6535543e-08 -1.2869205e-06 2.0709824e-06 -7.3445521e-07 -0.0065709 0 14440200 -0.0065709012 -0.0065709012 1.8702079e-08 -1.2486412e-06 2.0115684e-06 -7.0682096e-07 -0.0065709012 0 14440300 -0.0065709024 -0.0065709024 2.0603574e-08 -1.2116396e-06 1.9539738e-06 -6.8052351e-07 -0.0065709024 0 14440400 -0.0065709035 -0.0065709035 2.2260995e-08 -1.1758677e-06 1.8981397e-06 -6.5548896e-07 -0.0065709035 0 14440500 -0.0065709046 -0.0065709046 2.3693809e-08 -1.1412796e-06 1.8440089e-06 -6.3164787e-07 -0.0065709046 0 14440600 -0.0065709056 -0.0065709056 2.4920106e-08 -1.1078312e-06 1.7915264e-06 -6.0893492e-07 -0.0065709056 0 14440700 -0.0065709066 -0.0065709066 2.5956638e-08 -1.0754802e-06 1.7406388e-06 -5.8728877e-07 -0.0065709066 0 14440800 -0.0065709075 -0.0065709075 2.6818984e-08 -1.0441862e-06 1.6912948e-06 -5.6665167e-07 -0.0065709075 0 14440900 -0.0065709084 -0.0065709084 2.7521571e-08 -1.0139105e-06 1.6434446e-06 -5.4696934e-07 -0.0065709084 0 14441000 -0.0065709093 -0.0065709093 2.8077783e-08 -9.8461592e-07 1.59704e-06 -5.2819069e-07 -0.0065709093 0 14441100 -0.0065709101 -0.0065709101 2.8500059e-08 -9.5626678e-07 1.5520346e-06 -5.1026761e-07 -0.0065709101 0 14441200 -0.0065709109 -0.0065709109 2.8799884e-08 -9.2882893e-07 1.5083835e-06 -4.9315488e-07 -0.0065709109 0 14441300 -0.0065709117 -0.0065709117 2.8987938e-08 -9.0226957e-07 1.4660432e-06 -4.7680986e-07 -0.0065709117 0 14441400 -0.0065709124 -0.0065709124 2.9074106e-08 -8.7655722e-07 1.4249719e-06 -4.611924e-07 -0.0065709124 0 14441500 -0.0065709131 -0.0065709131 2.9067521e-08 -8.5166169e-07 1.385129e-06 -4.4626471e-07 -0.0065709131 0 14441600 -0.0065709138 -0.0065709138 2.8976688e-08 -8.2755395e-07 1.3464752e-06 -4.3199114e-07 -0.0065709138 0 14441700 -0.0065709145 -0.0065709145 2.8809425e-08 -8.0420618e-07 1.3089726e-06 -4.1833813e-07 -0.0065709145 0 14441800 -0.0065709151 -0.0065709151 2.8573013e-08 -7.815916e-07 1.2725846e-06 -4.0527397e-07 -0.0065709151 0 14441900 -0.0065709157 -0.0065709157 2.827415e-08 -7.5968453e-07 1.2372758e-06 -3.9276883e-07 -0.0065709157 0 14442000 -0.0065709163 -0.0065709163 2.7919045e-08 -7.3846026e-07 1.2030119e-06 -3.8079453e-07 -0.0065709163 0 14442100 -0.0065709169 -0.0065709169 2.7513436e-08 -7.1789507e-07 1.1697599e-06 -3.6932449e-07 -0.0065709169 0 14442200 -0.0065709175 -0.0065709175 2.7062618e-08 -6.9796614e-07 1.1374876e-06 -3.5833362e-07 -0.0065709175 0 14442300 -0.006570918 -0.006570918 2.6571491e-08 -6.7865152e-07 1.1061642e-06 -3.4779821e-07 -0.006570918 0 14442400 -0.0065709185 -0.0065709185 2.6044549e-08 -6.5993012e-07 1.0757597e-06 -3.3769593e-07 -0.0065709185 0 14442500 -0.006570919 -0.006570919 2.5485973e-08 -6.4178165e-07 1.0462452e-06 -3.280056e-07 -0.006570919 0 14442600 -0.0065709195 -0.0065709195 2.4899579e-08 -6.2418659e-07 1.0175926e-06 -3.187073e-07 -0.0065709195 0 14442700 -0.00657092 -0.00657092 2.4288918e-08 -6.0712615e-07 9.8977501e-07 -3.0978211e-07 -0.00657092 0 14442800 -0.0065709205 -0.0065709205 2.3657219e-08 -5.9058225e-07 9.6276612e-07 -3.0121222e-07 -0.0065709205 0 14442900 -0.0065709209 -0.0065709209 2.3007502e-08 -5.7453746e-07 9.3654069e-07 -2.9298072e-07 -0.0065709209 0 14443000 -0.0065709213 -0.0065709213 2.2342494e-08 -5.5897506e-07 9.110742e-07 -2.8507165e-07 -0.0065709213 0 14443100 -0.0065709218 -0.0065709218 2.1664717e-08 -5.4387892e-07 8.8634298e-07 -2.7746991e-07 -0.0065709218 0 14443200 -0.0065709222 -0.0065709222 2.0976486e-08 -5.2923348e-07 8.6232414e-07 -2.701612e-07 -0.0065709222 0 14443300 -0.0065709226 -0.0065709226 2.0279922e-08 -5.1502377e-07 8.389955e-07 -2.6313197e-07 -0.0065709226 0 14443400 -0.006570923 -0.006570923 1.9576974e-08 -5.0123539e-07 8.1633567e-07 -2.5636936e-07 -0.006570923 0 14443500 -0.0065709234 -0.0065709234 1.8869405e-08 -4.8785443e-07 7.943239e-07 -2.4986125e-07 -0.0065709234 0 14443600 -0.0065709238 -0.0065709238 1.8158831e-08 -4.7486753e-07 7.7294012e-07 -2.435961e-07 -0.0065709238 0 14443700 -0.0065709241 -0.0065709241 1.7446739e-08 -4.6226175e-07 7.5216497e-07 -2.3756301e-07 -0.0065709241 0 14443800 -0.0065709245 -0.0065709245 1.6734462e-08 -4.5002467e-07 7.3197964e-07 -2.3175159e-07 -0.0065709245 0 14443900 -0.0065709249 -0.0065709249 1.6023235e-08 -4.3814429e-07 7.1236601e-07 -2.2615202e-07 -0.0065709249 0 14444000 -0.0065709252 -0.0065709252 1.5314151e-08 -4.2660904e-07 6.9330649e-07 -2.20755e-07 -0.0065709252 0 14444100 -0.0065709255 -0.0065709255 1.4608226e-08 -4.1540777e-07 6.7478409e-07 -2.1555164e-07 -0.0065709255 0 14444200 -0.0065709259 -0.0065709259 1.3906357e-08 -4.0452973e-07 6.5678236e-07 -2.1053355e-07 -0.0065709259 0 14444300 -0.0065709262 -0.0065709262 1.3209363e-08 -3.9396453e-07 6.3928538e-07 -2.0569276e-07 -0.0065709262 0 14444400 -0.0065709265 -0.0065709265 1.2517969e-08 -3.8370217e-07 6.2227774e-07 -2.0102166e-07 -0.0065709265 0 14444500 -0.0065709268 -0.0065709268 1.1832842e-08 -3.7373297e-07 6.0574455e-07 -1.9651305e-07 -0.0065709268 0 14444600 -0.0065709271 -0.0065709271 1.1154559e-08 -3.6404762e-07 5.8967136e-07 -1.9216007e-07 -0.0065709271 0 14444700 -0.0065709275 -0.0065709275 1.0483642e-08 -3.5463712e-07 5.7404424e-07 -1.879562e-07 -0.0065709275 0 14444800 -0.0065709278 -0.0065709278 9.8205495e-09 -3.4549277e-07 5.5884966e-07 -1.8389525e-07 -0.0065709278 0 14444900 -0.006570928 -0.006570928 9.1656861e-09 -3.3660619e-07 5.4407454e-07 -1.799713e-07 -0.006570928 0 14445000 -0.0065709283 -0.0065709283 8.5194077e-09 -3.2796928e-07 5.2970623e-07 -1.7617872e-07 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-0.0065709369 0 14448700 -0.0065709371 -0.0065709371 -8.7192485e-09 -1.29815e-07 1.9801821e-07 -9.4360964e-08 -0.0065709371 0 14448800 -0.0065709373 -0.0065709373 -9.0223332e-09 -1.2668207e-07 1.9274833e-07 -9.3133258e-08 -0.0065709373 0 14448900 -0.0065709375 -0.0065709375 -9.3185143e-09 -1.2362625e-07 1.8760768e-07 -9.1936973e-08 -0.0065709375 0 14449000 -0.0065709377 -0.0065709377 -9.6079319e-09 -1.2064537e-07 1.825927e-07 -9.0771127e-08 -0.0065709377 0 14449068 -0.0065709378 -0.0065709378 -9.8009416e-09 -1.1866011e-07 1.7925253e-07 -8.9995238e-08 -0.0065709378 0 Loop time of 43.7361 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657087888002 -0.00657093779853 -0.00657093780051 Force two-norm initial, final = 2.53495e-05 1.40751e-06 Force max component initial, final = 1.97035e-05 2.50975e-07 Final line search alpha, max atom move = 1 2.50975e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1464 | 1.1464 | 1.1464 | 0.0 | 2.62 Output | 0.0034599 | 0.0034599 | 0.0034599 | 0.0 | 0.01 Modify | 0.07208 | 0.07208 | 0.07208 | 0.0 | 0.16 Other | | 3.218 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14449068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14449068 -0.0065675635 -0.0065675635 0.0044318533 0.0029677125 -0.0034375344 0.013765382 -0.0065675635 0 14449100 -0.0065675746 -0.0065675746 4.366069e-05 9.8324464e-05 -0.00080700816 0.00083966577 -0.0065675746 0 14449200 -0.0065675817 -0.0065675817 -1.1972133e-07 -2.7803182e-06 5.7146873e-06 -3.2935331e-06 -0.0065675817 0 14449300 -0.0065675884 -0.0065675884 -9.4818246e-08 -3.6464413e-06 6.8278239e-06 -3.4658373e-06 -0.0065675884 0 14449400 -0.0065675946 -0.0065675946 -7.1849456e-08 -3.5328184e-06 6.6318636e-06 -3.3145936e-06 -0.0065675946 0 14449500 -0.0065676006 -0.0065676006 -5.0887559e-08 -3.4206665e-06 6.4394495e-06 -3.1714457e-06 -0.0065676006 0 14449600 -0.0065676062 -0.0065676062 -3.1779699e-08 -3.3128167e-06 6.2534003e-06 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-2.4662238e-07 -0.006567729 0 14458700 -0.0065677293 -0.0065677293 4.3032545e-08 -3.6732372e-07 7.387506e-07 -2.4232924e-07 -0.0065677293 0 14458800 -0.0065677296 -0.0065677296 4.2220223e-08 -3.608209e-07 7.2562625e-07 -2.3814468e-07 -0.0065677296 0 14458900 -0.0065677299 -0.0065677299 4.1424106e-08 -3.544722e-07 7.1280975e-07 -2.3406523e-07 -0.0065677299 0 14459000 -0.0065677301 -0.0065677301 4.0643887e-08 -3.4827319e-07 7.0029244e-07 -2.3008758e-07 -0.0065677301 0 14459068 -0.0065677303 -0.0065677303 4.0122273e-08 -3.441412e-07 6.919473e-07 -2.2743929e-07 -0.0065677303 0 Loop time of 43.6459 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065675634947 -0.00656773032062 -0.00656773032338 Force two-norm initial, final = 3.92148e-05 1.66095e-06 Force max component initial, final = 3.63232e-05 3.31141e-07 Final line search alpha, max atom move = 1 3.31141e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.044 | 39.044 | 39.044 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2429 | 1.2429 | 1.2429 | 0.0 | 2.85 Output | 0.081007 | 0.081007 | 0.081007 | 0.0 | 0.19 Modify | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.02 Other | | 3.267 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14459068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14459068 -0.0065630487 -0.0065630487 0.0061525849 0.0016755632 -0.0026136247 0.019395816 -0.0065630487 0 14459100 -0.0065630693 -0.0065630693 6.1438672e-05 -0.00022313555 -0.00077705242 0.001184504 -0.0065630693 0 14459200 -0.006563084 -0.006563084 -1.7203988e-07 -4.2998702e-06 1.1107237e-05 -7.3234863e-06 -0.006563084 0 14459300 -0.0065630977 -0.0065630977 -1.2381697e-07 -4.5391622e-06 1.1638921e-05 -7.4712093e-06 -0.0065630977 0 14459400 -0.0065631108 -0.0065631108 -7.9210609e-08 -4.3842212e-06 1.1288666e-05 -7.1420766e-06 -0.0065631108 0 14459500 -0.006563123 -0.006563123 -3.8757356e-08 -4.2344725e-06 1.0949206e-05 -6.8310056e-06 -0.006563123 0 14459600 -0.0065631347 -0.0065631347 -2.1240895e-09 -4.0911643e-06 1.0621791e-05 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-0.0065633822 0 14466900 -0.0065633832 -0.0065633832 1.3337735e-07 -6.359638e-07 1.8167545e-06 -7.8065864e-07 -0.0065633832 0 14467000 -0.0065633841 -0.0065633841 1.3115397e-07 -6.2425663e-07 1.7836727e-06 -7.6595418e-07 -0.0065633841 0 14467100 -0.006563385 -0.006563385 1.2897546e-07 -6.1285556e-07 1.7514393e-06 -7.5165736e-07 -0.006563385 0 14467200 -0.0065633859 -0.0065633859 1.2684123e-07 -6.0175087e-07 1.7200283e-06 -7.3775373e-07 -0.0065633859 0 14467300 -0.0065633868 -0.0065633868 1.2475068e-07 -5.909332e-07 1.6894146e-06 -7.2422941e-07 -0.0065633868 0 14467400 -0.0065633877 -0.0065633877 1.2270317e-07 -5.803935e-07 1.6595741e-06 -7.110711e-07 -0.0065633877 0 14467500 -0.0065633885 -0.0065633885 1.2069802e-07 -5.7012305e-07 1.6304832e-06 -6.9826611e-07 -0.0065633885 0 14467600 -0.0065633893 -0.0065633893 1.1873459e-07 -5.6011347e-07 1.6021195e-06 -6.8580222e-07 -0.0065633893 0 14467700 -0.0065633902 -0.0065633902 1.1681215e-07 -5.5035664e-07 1.5744608e-06 -6.7366777e-07 -0.0065633902 0 14467800 -0.006563391 -0.006563391 1.1493001e-07 -5.4084475e-07 1.5474863e-06 -6.6185155e-07 -0.006563391 0 14467900 -0.0065633918 -0.0065633918 1.1308745e-07 -5.3157026e-07 1.5211754e-06 -6.5034282e-07 -0.0065633918 0 14468000 -0.0065633925 -0.0065633925 1.1128375e-07 -5.225259e-07 1.4955084e-06 -6.3913124e-07 -0.0065633925 0 14468100 -0.0065633933 -0.0065633933 1.0951818e-07 -5.1370465e-07 1.4704662e-06 -6.2820696e-07 -0.0065633933 0 14468200 -0.0065633941 -0.0065633941 1.0779003e-07 -5.0509973e-07 1.4460303e-06 -6.1756046e-07 -0.0065633941 0 14468300 -0.0065633948 -0.0065633948 1.0609854e-07 -4.9670461e-07 1.4221828e-06 -6.0718262e-07 -0.0065633948 0 14468400 -0.0065633955 -0.0065633955 1.0444299e-07 -4.8851297e-07 1.3989066e-06 -5.9706469e-07 -0.0065633955 0 14468500 -0.0065633963 -0.0065633963 1.0282266e-07 -4.8051872e-07 1.3761849e-06 -5.8719824e-07 -0.0065633963 0 14468600 -0.006563397 -0.006563397 1.0123682e-07 -4.7271596e-07 1.3540016e-06 -5.7757519e-07 -0.006563397 0 14468700 -0.0065633977 -0.0065633977 9.9684741e-08 -4.6509902e-07 1.332341e-06 -5.681878e-07 -0.0065633977 0 14468800 -0.0065633983 -0.0065633983 9.8165719e-08 -4.576624e-07 1.3111881e-06 -5.5902853e-07 -0.0065633983 0 14468900 -0.006563399 -0.006563399 9.6679034e-08 -4.504008e-07 1.2905281e-06 -5.5009024e-07 -0.006563399 0 14469000 -0.0065633997 -0.0065633997 9.5224007e-08 -4.4330908e-07 1.2703471e-06 -5.4136598e-07 -0.0065633997 0 14469068 -0.0065634001 -0.0065634001 9.4252303e-08 -4.3858121e-07 1.2568905e-06 -5.3555235e-07 -0.0065634001 0 Loop time of 43.6622 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656304874134 -0.00656340012094 -0.00656340012745 Force two-norm initial, final = 5.33254e-05 2.5516e-06 Force max component initial, final = 5.1194e-05 6.42835e-07 Final line search alpha, max atom move = 1 6.42835e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1016 | 1.1016 | 1.1016 | 0.0 | 2.52 Output | 0.0034986 | 0.0034986 | 0.0034986 | 0.0 | 0.01 Modify | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.16 Other | | 3.034 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14469068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14469068 -0.006557833 -0.006557833 0.0073657442 0.00037288145 -0.0018151439 0.023539495 -0.006557833 0 14469100 -0.0065578629 -0.0065578629 7.4807623e-05 -0.00049390322 -0.00071447981 0.0014328059 -0.0065578629 0 14469200 -0.0065578851 -0.0065578851 6.0098911e-09 -3.6474693e-06 1.5675823e-05 -1.2010324e-05 -0.0065578851 0 14469300 -0.0065579059 -0.0065579059 6.7994683e-08 -3.3996689e-06 1.5659689e-05 -1.2056036e-05 -0.0065579059 0 14469400 -0.0065579255 -0.0065579255 1.2518105e-07 -3.268935e-06 1.5169744e-05 -1.1525266e-05 -0.0065579255 0 14469500 -0.0065579441 -0.0065579441 1.7635822e-07 -3.1444295e-06 1.4697716e-05 -1.1024212e-05 -0.0065579441 0 14469600 -0.0065579617 -0.0065579617 2.2204029e-07 -3.0260881e-06 1.4243391e-05 -1.0551182e-05 -0.0065579617 0 14469700 -0.0065579784 -0.0065579784 2.6269988e-07 -2.9135486e-06 1.380602e-05 -1.0104371e-05 -0.0065579784 0 14469800 -0.0065579942 -0.0065579942 2.98771e-07 -2.8064717e-06 1.3384887e-05 -9.6821023e-06 -0.0065579942 0 14469900 -0.0065580092 -0.0065580092 3.3065224e-07 -2.7045409e-06 1.2979312e-05 -9.2828141e-06 -0.0065580092 0 14470000 -0.0065580234 -0.0065580234 3.5870958e-07 -2.6074605e-06 1.2588645e-05 -8.9050556e-06 -0.0065580234 0 14470100 -0.0065580369 -0.0065580369 3.832791e-07 -2.5149542e-06 1.2212268e-05 -8.5474764e-06 -0.0065580369 0 14470200 -0.0065580498 -0.0065580498 4.0466933e-07 -2.4267636e-06 1.1849591e-05 -8.2088193e-06 -0.0065580498 0 14470300 -0.006558062 -0.006558062 4.2316354e-07 -2.3426472e-06 1.1500052e-05 -7.8879138e-06 -0.006558062 0 14470400 -0.0065580736 -0.0065580736 4.3902173e-07 -2.2623788e-06 1.1163113e-05 -7.5836692e-06 -0.0065580736 0 14470500 -0.0065580847 -0.0065580847 4.5248255e-07 -2.1857467e-06 1.0838263e-05 -7.2950692e-06 -0.0065580847 0 14470600 -0.0065580953 -0.0065580953 4.6376498e-07 -2.1125525e-06 1.0525014e-05 -7.0211661e-06 -0.0065580953 0 14470700 -0.0065581054 -0.0065581054 4.7306995e-07 -2.0426103e-06 1.0222896e-05 -6.7610762e-06 -0.0065581054 0 14470800 -0.006558115 -0.006558115 4.8058177e-07 -1.9757459e-06 9.931466e-06 -6.5139748e-06 -0.006558115 0 14470900 -0.0065581242 -0.0065581242 4.8646949e-07 -1.9117956e-06 9.6502962e-06 -6.2790921e-06 -0.0065581242 0 14471000 -0.006558133 -0.006558133 4.9088808e-07 -1.850606e-06 9.3789796e-06 -6.0557094e-06 -0.006558133 0 14471100 -0.0065581414 -0.0065581414 4.9397964e-07 -1.7920328e-06 9.1171268e-06 -5.8431551e-06 -0.0065581414 0 14471200 -0.0065581495 -0.0065581495 4.9587437e-07 -1.7359406e-06 8.8643654e-06 -5.6408017e-06 -0.0065581495 0 14471300 -0.0065581572 -0.0065581572 4.9669156e-07 -1.682202e-06 8.6203393e-06 -5.4480626e-06 -0.0065581572 0 14471400 -0.0065581647 -0.0065581647 4.9654047e-07 -1.6306973e-06 8.3847077e-06 -5.264389e-06 -0.0065581647 0 14471500 -0.0065581718 -0.0065581718 4.9552108e-07 -1.5813139e-06 8.1571447e-06 -5.0892676e-06 -0.0065581718 0 14471600 -0.0065581786 -0.0065581786 4.9372495e-07 -1.5339455e-06 7.9373381e-06 -4.9222177e-06 -0.0065581786 0 14471700 -0.0065581852 -0.0065581852 4.9123578e-07 -1.4884924e-06 7.7249891e-06 -4.7627894e-06 -0.0065581852 0 14471800 -0.0065581915 -0.0065581915 4.8813012e-07 -1.4448603e-06 7.5198117e-06 -4.6105611e-06 -0.0065581915 0 14471900 -0.0065581976 -0.0065581976 4.8447793e-07 -1.4029605e-06 7.3215319e-06 -4.4651376e-06 -0.0065581976 0 14472000 -0.0065582035 -0.0065582035 4.803431e-07 -1.3627093e-06 7.1298872e-06 -4.3261486e-06 -0.0065582035 0 14472100 -0.0065582092 -0.0065582092 4.7578394e-07 -1.3240276e-06 6.9446262e-06 -4.1932467e-06 -0.0065582092 0 14472200 -0.0065582146 -0.0065582146 4.7085366e-07 -1.286841e-06 6.7655078e-06 -4.0661057e-06 -0.0065582146 0 14472300 -0.0065582199 -0.0065582199 4.6560075e-07 -1.251079e-06 6.592301e-06 -3.9444198e-06 -0.0065582199 0 14472400 -0.006558225 -0.006558225 4.6006938e-07 -1.216675e-06 6.4247845e-06 -3.8279013e-06 -0.006558225 0 14472500 -0.0065582299 -0.0065582299 4.5429975e-07 -1.1835662e-06 6.2627459e-06 -3.7162805e-06 -0.0065582299 0 14472600 -0.0065582346 -0.0065582346 4.4832844e-07 -1.1516929e-06 6.1059815e-06 -3.6093033e-06 -0.0065582346 0 14472700 -0.0065582392 -0.0065582392 4.4218863e-07 -1.120999e-06 5.9542961e-06 -3.5067313e-06 -0.0065582392 0 14472800 -0.0065582437 -0.0065582437 4.3591045e-07 -1.091431e-06 5.8075023e-06 -3.4083399e-06 -0.0065582437 0 14472900 -0.006558248 -0.006558248 4.2952125e-07 -1.0629386e-06 5.6654203e-06 -3.3139179e-06 -0.006558248 0 14473000 -0.0065582522 -0.0065582522 4.2304573e-07 -1.035474e-06 5.5278775e-06 -3.2232663e-06 -0.0065582522 0 14473100 -0.0065582562 -0.0065582562 4.1650627e-07 -1.0089917e-06 5.3947084e-06 -3.1361979e-06 -0.0065582562 0 14473200 -0.0065582602 -0.0065582602 4.0992301e-07 -9.8344882e-07 5.265754e-06 -3.0525361e-06 -0.0065582602 0 14473300 -0.006558264 -0.006558264 4.0331416e-07 -9.5880461e-07 5.1408616e-06 -2.9721146e-06 -0.006558264 0 14473400 -0.0065582677 -0.0065582677 3.9669606e-07 -9.3502033e-07 5.0198848e-06 -2.8947763e-06 -0.0065582677 0 14473500 -0.0065582713 -0.0065582713 3.9008339e-07 -9.1205926e-07 4.9026827e-06 -2.8203733e-06 -0.0065582713 0 14473600 -0.0065582748 -0.0065582748 3.834893e-07 -8.898865e-07 4.7891202e-06 -2.7487658e-06 -0.0065582748 0 14473700 -0.0065582783 -0.0065582783 3.7692552e-07 -8.6846889e-07 4.6790673e-06 -2.6798218e-06 -0.0065582783 0 14473800 -0.0065582816 -0.0065582816 3.7040251e-07 -8.477749e-07 4.5723992e-06 -2.6134168e-06 -0.0065582816 0 14473900 -0.0065582848 -0.0065582848 3.6392956e-07 -8.2777456e-07 4.4689961e-06 -2.5494328e-06 -0.0065582848 0 14474000 -0.006558288 -0.006558288 3.5751488e-07 -8.0843935e-07 4.3687426e-06 -2.4877586e-06 -0.006558288 0 14474100 -0.0065582911 -0.0065582911 3.5116567e-07 -7.8974213e-07 4.271528e-06 -2.4282888e-06 -0.0065582911 0 14474200 -0.0065582941 -0.0065582941 3.4488829e-07 -7.7165706e-07 4.1772457e-06 -2.3709238e-06 -0.0065582941 0 14474300 -0.006558297 -0.006558297 3.3868827e-07 -7.5415953e-07 4.0857934e-06 -2.3155691e-06 -0.006558297 0 14474400 -0.0065582998 -0.0065582998 3.3257036e-07 -7.3722607e-07 3.9970725e-06 -2.2621354e-06 -0.0065582998 0 14474500 -0.0065583026 -0.0065583026 3.2653867e-07 -7.2083436e-07 3.9109884e-06 -2.210538e-06 -0.0065583026 0 14474600 -0.0065583054 -0.0065583054 3.2059669e-07 -7.0496307e-07 3.8274499e-06 -2.1606968e-06 -0.0065583054 0 14474700 -0.006558308 -0.006558308 3.1474734e-07 -6.8959187e-07 3.7463695e-06 -2.1125356e-06 -0.006558308 0 14474800 -0.0065583106 -0.0065583106 3.0899303e-07 -6.7470137e-07 3.6676627e-06 -2.0659822e-06 -0.0065583106 0 14474900 -0.0065583132 -0.0065583132 3.0333573e-07 -6.6027306e-07 3.5912485e-06 -2.0209682e-06 -0.0065583132 0 14475000 -0.0065583157 -0.0065583157 2.9777696e-07 -6.4628926e-07 3.5170487e-06 -1.9774286e-06 -0.0065583157 0 14475100 -0.0065583181 -0.0065583181 2.923179e-07 -6.3273307e-07 3.4449883e-06 -1.9353016e-06 -0.0065583181 0 14475200 -0.0065583205 -0.0065583205 2.8695936e-07 -6.1958837e-07 3.3749949e-06 -1.8945285e-06 -0.0065583205 0 14475300 -0.0065583229 -0.0065583229 2.8170187e-07 -6.0683975e-07 3.3069989e-06 -1.8550535e-06 -0.0065583229 0 14475400 -0.0065583251 -0.0065583251 2.7654564e-07 -5.9447245e-07 3.2409332e-06 -1.8168238e-06 -0.0065583251 0 14475500 -0.0065583274 -0.0065583274 2.7149068e-07 -5.8247238e-07 3.1767332e-06 -1.7797887e-06 -0.0065583274 0 14475600 -0.0065583296 -0.0065583296 2.6653676e-07 -5.7082605e-07 3.1143367e-06 -1.7439004e-06 -0.0065583296 0 14475700 -0.0065583318 -0.0065583318 2.6168343e-07 -5.5952056e-07 3.053684e-06 -1.7091131e-06 -0.0065583318 0 14475800 -0.0065583339 -0.0065583339 2.5693011e-07 -5.4854352e-07 2.9947172e-06 -1.6753834e-06 -0.0065583339 0 14475900 -0.006558336 -0.006558336 2.52276e-07 -5.3788315e-07 2.9373809e-06 -1.6426697e-06 -0.006558336 0 14476000 -0.006558338 -0.006558338 2.4772022e-07 -5.2752807e-07 2.8816214e-06 -1.6109326e-06 -0.006558338 0 14476100 -0.00655834 -0.00655834 2.4326174e-07 -5.1746745e-07 2.8273871e-06 -1.5801345e-06 -0.00655834 0 14476200 -0.006558342 -0.006558342 2.3889942e-07 -5.0769088e-07 2.7746284e-06 -1.5502393e-06 -0.006558342 0 14476300 -0.0065583439 -0.0065583439 2.3463204e-07 -4.9818836e-07 2.7232973e-06 -1.5212129e-06 -0.0065583439 0 14476400 -0.0065583458 -0.0065583458 2.3045827e-07 -4.8895035e-07 2.6733476e-06 -1.4930225e-06 -0.0065583458 0 14476500 -0.0065583477 -0.0065583477 2.2637675e-07 -4.7996766e-07 2.6247348e-06 -1.4656369e-06 -0.0065583477 0 14476600 -0.0065583495 -0.0065583495 2.2238603e-07 -4.7123149e-07 2.5774158e-06 -1.4390263e-06 -0.0065583495 0 14476700 -0.0065583513 -0.0065583513 2.1848464e-07 -4.6273339e-07 2.5313494e-06 -1.4131621e-06 -0.0065583513 0 14476800 -0.0065583531 -0.0065583531 2.1467104e-07 -4.5446524e-07 2.4864956e-06 -1.3880172e-06 -0.0065583531 0 14476900 -0.0065583548 -0.0065583548 2.1094366e-07 -4.4641927e-07 2.4428158e-06 -1.3635655e-06 -0.0065583548 0 14477000 -0.0065583565 -0.0065583565 2.0730091e-07 -4.3858799e-07 2.4002729e-06 -1.3397822e-06 -0.0065583565 0 14477100 -0.0065583582 -0.0065583582 2.0374118e-07 -4.3096423e-07 2.358831e-06 -1.3166433e-06 -0.0065583582 0 14477200 -0.0065583598 -0.0065583598 2.0026286e-07 -4.2354106e-07 2.3184557e-06 -1.2941261e-06 -0.0065583598 0 14477300 -0.0065583615 -0.0065583615 1.9686431e-07 -4.1631186e-07 2.2791135e-06 -1.2722087e-06 -0.0065583615 0 14477400 -0.0065583631 -0.0065583631 1.9354389e-07 -4.0927025e-07 2.2407722e-06 -1.2508703e-06 -0.0065583631 0 14477500 -0.0065583647 -0.0065583647 1.9029995e-07 -4.0241011e-07 2.2034008e-06 -1.2300908e-06 -0.0065583647 0 14477600 -0.0065583662 -0.0065583662 1.8713088e-07 -3.9572551e-07 2.1669692e-06 -1.2098511e-06 -0.0065583662 0 14477700 -0.0065583678 -0.0065583678 1.8403503e-07 -3.892108e-07 2.1314486e-06 -1.1901327e-06 -0.0065583678 0 14477800 -0.0065583693 -0.0065583693 1.810108e-07 -3.8286051e-07 2.0968109e-06 -1.170918e-06 -0.0065583693 0 14477900 -0.0065583707 -0.0065583707 1.7805657e-07 -3.7666938e-07 2.0630292e-06 -1.1521901e-06 -0.0065583707 0 14478000 -0.0065583722 -0.0065583722 1.7517075e-07 -3.7063236e-07 2.0300774e-06 -1.1339328e-06 -0.0065583722 0 14478100 -0.0065583737 -0.0065583737 1.7235179e-07 -3.6474457e-07 1.9979304e-06 -1.1161304e-06 -0.0065583737 0 14478200 -0.0065583751 -0.0065583751 1.6959811e-07 -3.5900135e-07 1.9665638e-06 -1.0987681e-06 -0.0065583751 0 14478300 -0.0065583765 -0.0065583765 1.6690818e-07 -3.5339813e-07 1.9359541e-06 -1.0818315e-06 -0.0065583765 0 14478400 -0.0065583779 -0.0065583779 1.642805e-07 -3.479306e-07 1.9060788e-06 -1.0653067e-06 -0.0065583779 0 14478500 -0.0065583792 -0.0065583792 1.6171355e-07 -3.4259455e-07 1.8769158e-06 -1.0491806e-06 -0.0065583792 0 14478600 -0.0065583806 -0.0065583806 1.5920591e-07 -3.3738595e-07 1.8484441e-06 -1.0334404e-06 -0.0065583806 0 14478700 -0.0065583819 -0.0065583819 1.5675611e-07 -3.3230087e-07 1.8206431e-06 -1.0180739e-06 -0.0065583819 0 14478800 -0.0065583832 -0.0065583832 1.5436273e-07 -3.2733559e-07 1.7934931e-06 -1.0030693e-06 -0.0065583832 0 14478900 -0.0065583845 -0.0065583845 1.5202439e-07 -3.2248647e-07 1.7669749e-06 -9.8841524e-07 -0.0065583845 0 14479000 -0.0065583858 -0.0065583858 1.4973973e-07 -3.1775001e-07 1.7410701e-06 -9.7410087e-07 -0.0065583858 0 14479068 -0.0065583866 -0.0065583866 1.4821614e-07 -3.1459186e-07 1.723796e-06 -9.6455578e-07 -0.0065583866 0 Loop time of 43.6488 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065578329662 -0.00655838661711 -0.00655838662965 Force two-norm initial, final = 6.42116e-05 3.54058e-06 Force max component initial, final = 6.21543e-05 9.07855e-07 Final line search alpha, max atom move = 1 9.07855e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.217 | 39.217 | 39.217 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2639 | 1.2639 | 1.2639 | 0.0 | 2.90 Output | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.05 Modify | 0.071926 | 0.071926 | 0.071926 | 0.0 | 0.16 Other | | 3.072 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14479068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14479068 -0.0065525467 -0.0065525467 0.0077953298 -0.00091630347 -0.0014359887 0.025738282 -0.0065525467 0 14479100 -0.0065525828 -0.0065525828 8.0767155e-05 -0.00067849789 -0.00064894901 0.0015697484 -0.0065525828 0 14479200 -0.0065526098 -0.0065526098 4.5214048e-07 -1.0517762e-06 1.8360056e-05 -1.5951859e-05 -0.0065526098 0 14479300 -0.0065526351 -0.0065526351 5.0954991e-07 -5.4312643e-07 1.7950639e-05 -1.5878863e-05 -0.0065526351 0 14479400 -0.0065526591 -0.0065526591 5.6212321e-07 -5.0110975e-07 1.7375419e-05 -1.518794e-05 -0.0065526591 0 14479500 -0.0065526818 -0.0065526818 6.0800024e-07 -4.6292601e-07 1.6822934e-05 -1.4536007e-05 -0.0065526818 0 14479600 -0.0065527033 -0.0065527033 6.4779588e-07 -4.2774916e-07 1.6291917e-05 -1.392078e-05 -0.0065527033 0 14479700 -0.0065527236 -0.0065527236 6.8207357e-07 -3.9533859e-07 1.5781416e-05 -1.3339856e-05 -0.0065527236 0 14479800 -0.0065527429 -0.0065527429 7.1134846e-07 -3.6547435e-07 1.5290529e-05 -1.2791009e-05 -0.0065527429 0 14479900 -0.0065527613 -0.0065527613 7.3609152e-07 -3.3795426e-07 1.48184e-05 -1.2272171e-05 -0.0065527613 0 14480000 -0.0065527787 -0.0065527787 7.5673323e-07 -3.1259252e-07 1.4364213e-05 -1.1781421e-05 -0.0065527787 0 14480100 -0.0065527953 -0.0065527953 7.7366701e-07 -2.8921828e-07 1.3927193e-05 -1.1316974e-05 -0.0065527953 0 14480200 -0.0065528111 -0.0065528111 7.872524e-07 -2.676744e-07 1.3506605e-05 -1.0877173e-05 -0.0065528111 0 14480300 -0.0065528262 -0.0065528262 7.9781786e-07 -2.478164e-07 1.3101745e-05 -1.0460475e-05 -0.0065528262 0 14480400 -0.0065528406 -0.0065528406 8.0566336e-07 -2.2951134e-07 1.2711948e-05 -1.0065446e-05 -0.0065528406 0 14480500 -0.0065528543 -0.0065528543 8.1106286e-07 -2.1263693e-07 1.2336576e-05 -9.6907501e-06 -0.0065528543 0 14480600 -0.0065528674 -0.0065528674 8.1426642e-07 -1.9708063e-07 1.1975024e-05 -9.3351437e-06 -0.0065528674 0 14480700 -0.0065528799 -0.0065528799 8.1550229e-07 -1.8273883e-07 1.1626714e-05 -8.9974687e-06 -0.0065528799 0 14480800 -0.0065528919 -0.0065528919 8.1497865e-07 -1.6951619e-07 1.1291098e-05 -8.6766454e-06 -0.0065528919 0 14480900 -0.0065529033 -0.0065529033 8.1288536e-07 -1.5732495e-07 1.0967648e-05 -8.3716673e-06 -0.0065529033 0 14481000 -0.0065529143 -0.0065529143 8.0939549e-07 -1.4608428e-07 1.0655866e-05 -8.0815955e-06 -0.0065529143 0 14481100 -0.0065529249 -0.0065529249 8.0466673e-07 -1.3571972e-07 1.0355274e-05 -7.8055536e-06 -0.0065529249 0 14481200 -0.006552935 -0.006552935 7.9884267e-07 -1.2616275e-07 1.0065414e-05 -7.5427237e-06 -0.006552935 0 14481300 -0.0065529447 -0.0065529447 7.9205399e-07 -1.1735021e-07 9.7858538e-06 -7.2923416e-06 -0.0065529447 0 14481400 -0.0065529541 -0.0065529541 7.8441959e-07 -1.0922396e-07 9.5161759e-06 -7.0536932e-06 -0.0065529541 0 14481500 -0.0065529631 -0.0065529631 7.7604752e-07 -1.0173037e-07 9.2559838e-06 -6.8261109e-06 -0.0065529631 0 14481600 -0.0065529718 -0.0065529718 7.6703593e-07 -9.4820073e-08 9.0048982e-06 -6.6089703e-06 -0.0065529718 0 14481700 -0.0065529802 -0.0065529802 7.5747392e-07 -8.8447549e-08 8.7625566e-06 -6.4016873e-06 -0.0065529802 0 14481800 -0.0065529882 -0.0065529882 7.4744228e-07 -8.2570879e-08 8.5286125e-06 -6.2037148e-06 -0.0065529882 0 14481900 -0.006552996 -0.006552996 7.3701422e-07 -7.7151398e-08 8.3027345e-06 -6.0145405e-06 -0.006552996 0 14482000 -0.0065530035 -0.0065530035 7.2625598e-07 -7.2153472e-08 8.0846059e-06 -5.8336845e-06 -0.0065530035 0 14482100 -0.0065530108 -0.0065530108 7.1522747e-07 -6.7544237e-08 7.8739236e-06 -5.6606969e-06 -0.0065530108 0 14482200 -0.0065530179 -0.0065530179 7.0398278e-07 -6.3293417e-08 7.6703974e-06 -5.4951557e-06 -0.0065530179 0 14482300 -0.0065530247 -0.0065530247 6.9257068e-07 -5.9373096e-08 7.47375e-06 -5.3366648e-06 -0.0065530247 0 14482400 -0.0065530313 -0.0065530313 6.8103509e-07 -5.5757506e-08 7.2837156e-06 -5.1848529e-06 -0.0065530313 0 14482500 -0.0065530377 -0.0065530377 6.6941549e-07 -5.242291e-08 7.10004e-06 -5.0393706e-06 -0.0065530377 0 14482600 -0.0065530439 -0.0065530439 6.5774732e-07 -4.93474e-08 6.9224797e-06 -4.8998903e-06 -0.0065530439 0 14482700 -0.0065530499 -0.0065530499 6.4606229e-07 -4.6510802e-08 6.7508013e-06 -4.7661036e-06 -0.0065530499 0 14482800 -0.0065530557 -0.0065530557 6.3438877e-07 -4.3894464e-08 6.5847815e-06 -4.6377207e-06 -0.0065530557 0 14482900 -0.0065530614 -0.0065530614 6.2275201e-07 -4.1481223e-08 6.4242062e-06 -4.514469e-06 -0.0065530614 0 14483000 -0.006553067 -0.006553067 6.1117449e-07 -3.9255211e-08 6.2688703e-06 -4.3960916e-06 -0.006553067 0 14483100 -0.0065530723 -0.0065530723 5.996761e-07 -3.7201823e-08 6.1185771e-06 -4.282347e-06 -0.0065530723 0 14483200 -0.0065530776 -0.0065530776 5.882744e-07 -3.5307558e-08 5.9731381e-06 -4.1730074e-06 -0.0065530776 0 14483300 -0.0065530827 -0.0065530827 5.7698484e-07 -3.3559994e-08 5.8323727e-06 -4.0678582e-06 -0.0065530827 0 14483400 -0.0065530876 -0.0065530876 5.6582093e-07 -3.1947627e-08 5.6961075e-06 -3.9666971e-06 -0.0065530876 0 14483500 -0.0065530925 -0.0065530925 5.5479443e-07 -3.0459888e-08 5.5641763e-06 -3.8693332e-06 -0.0065530925 0 14483600 -0.0065530972 -0.0065530972 5.4391547e-07 -2.9087006e-08 5.4364197e-06 -3.7755862e-06 -0.0065530972 0 14483700 -0.0065531018 -0.0065531018 5.3319281e-07 -2.781995e-08 5.3126846e-06 -3.6852862e-06 -0.0065531018 0 14483800 -0.0065531063 -0.0065531063 5.2263383e-07 -2.66504e-08 5.1928242e-06 -3.5982723e-06 -0.0065531063 0 14483900 -0.0065531107 -0.0065531107 5.1224473e-07 -2.5570708e-08 5.0766978e-06 -3.5143929e-06 -0.0065531107 0 14484000 -0.006553115 -0.006553115 5.0203066e-07 -2.4573777e-08 4.9641699e-06 -3.4335041e-06 -0.006553115 0 14484100 -0.0065531192 -0.0065531192 4.9199577e-07 -2.3653086e-08 4.8551107e-06 -3.3554704e-06 -0.0065531192 0 14484200 -0.0065531234 -0.0065531234 4.8214335e-07 -2.2802593e-08 4.7493957e-06 -3.2801631e-06 -0.0065531234 0 14484300 -0.0065531274 -0.0065531274 4.724759e-07 -2.2016755e-08 4.6469051e-06 -3.2074606e-06 -0.0065531274 0 14484400 -0.0065531313 -0.0065531313 4.629952e-07 -2.1290442e-08 4.5475238e-06 -3.1372477e-06 -0.0065531313 0 14484500 -0.0065531352 -0.0065531352 4.537024e-07 -2.0618903e-08 4.4511414e-06 -3.0694153e-06 -0.0065531352 0 14484600 -0.006553139 -0.006553139 4.4459806e-07 -1.9997797e-08 4.3576518e-06 -3.0038598e-06 -0.006553139 0 14484700 -0.0065531427 -0.0065531427 4.3568225e-07 -1.9423083e-08 4.266953e-06 -2.9404832e-06 -0.0065531427 0 14484800 -0.0065531463 -0.0065531463 4.2695456e-07 -1.8891049e-08 4.178947e-06 -2.8791923e-06 -0.0065531463 0 14484900 -0.0065531499 -0.0065531499 4.1841421e-07 -1.8398265e-08 4.0935396e-06 -2.8198987e-06 -0.0065531499 0 14485000 -0.0065531534 -0.0065531534 4.1005999e-07 -1.7941596e-08 4.0106402e-06 -2.7625187e-06 -0.0065531534 0 14485100 -0.0065531568 -0.0065531568 4.0189046e-07 -1.7518101e-08 3.9301619e-06 -2.7069724e-06 -0.0065531568 0 14485200 -0.0065531602 -0.0065531602 3.9390381e-07 -1.7125114e-08 3.8520208e-06 -2.6531842e-06 -0.0065531602 0 14485300 -0.0065531635 -0.0065531635 3.8609806e-07 -1.676015e-08 3.7761365e-06 -2.6010821e-06 -0.0065531635 0 14485400 -0.0065531667 -0.0065531667 3.7847097e-07 -1.6420922e-08 3.7024315e-06 -2.5505977e-06 -0.0065531667 0 14485500 -0.0065531699 -0.0065531699 3.7102013e-07 -1.6105324e-08 3.6308314e-06 -2.5016657e-06 -0.0065531699 0 14485600 -0.006553173 -0.006553173 3.6374296e-07 -1.581143e-08 3.5612645e-06 -2.4542242e-06 -0.006553173 0 14485700 -0.0065531761 -0.0065531761 3.5663675e-07 -1.5537437e-08 3.4936619e-06 -2.4082142e-06 -0.0065531761 0 14485800 -0.0065531792 -0.0065531792 3.4969868e-07 -1.5281712e-08 3.4279571e-06 -2.3635794e-06 -0.0065531792 0 14485900 -0.0065531821 -0.0065531821 3.4292581e-07 -1.5042733e-08 3.3640865e-06 -2.3202663e-06 -0.0065531821 0 14486000 -0.0065531851 -0.0065531851 3.3631516e-07 -1.4819091e-08 3.3019884e-06 -2.2782238e-06 -0.0065531851 0 14486100 -0.006553188 -0.006553188 3.2986366e-07 -1.4609515e-08 3.2416037e-06 -2.2374032e-06 -0.006553188 0 14486200 -0.0065531908 -0.0065531908 3.235682e-07 -1.4412805e-08 3.1828755e-06 -2.1977581e-06 -0.0065531908 0 14486300 -0.0065531936 -0.0065531936 3.1742563e-07 -1.4227896e-08 3.1257488e-06 -2.1592441e-06 -0.0065531936 0 14486400 -0.0065531964 -0.0065531964 3.1143279e-07 -1.4053748e-08 3.070171e-06 -2.1218189e-06 -0.0065531964 0 14486500 -0.0065531991 -0.0065531991 3.0558648e-07 -1.3889472e-08 3.016091e-06 -2.0854421e-06 -0.0065531991 0 14486600 -0.0065532017 -0.0065532017 2.9988354e-07 -1.3734193e-08 2.9634598e-06 -2.050075e-06 -0.0065532017 0 14486700 -0.0065532044 -0.0065532044 2.9432076e-07 -1.3587152e-08 2.9122303e-06 -2.0156809e-06 -0.0065532044 0 14486800 -0.006553207 -0.006553207 2.8889499e-07 -1.3447616e-08 2.8623569e-06 -1.9822243e-06 -0.006553207 0 14486900 -0.0065532095 -0.0065532095 2.8360307e-07 -1.3314922e-08 2.8137958e-06 -1.9496717e-06 -0.0065532095 0 14487000 -0.006553212 -0.006553212 2.7844187e-07 -1.3188476e-08 2.7665048e-06 -1.9179907e-06 -0.006553212 0 14487100 -0.0065532145 -0.0065532145 2.7340828e-07 -1.3067726e-08 2.720443e-06 -1.8871505e-06 -0.0065532145 0 14487200 -0.006553217 -0.006553217 2.6849926e-07 -1.2952141e-08 2.6755713e-06 -1.8571214e-06 -0.006553217 0 14487300 -0.0065532194 -0.0065532194 2.6371175e-07 -1.2841271e-08 2.6318518e-06 -1.8278753e-06 -0.0065532194 0 14487400 -0.0065532218 -0.0065532218 2.5904279e-07 -1.2734684e-08 2.589248e-06 -1.7993849e-06 -0.0065532218 0 14487500 -0.0065532241 -0.0065532241 2.5448942e-07 -1.2631988e-08 2.5477247e-06 -1.7716244e-06 -0.0065532241 0 14487600 -0.0065532264 -0.0065532264 2.5004875e-07 -1.2532814e-08 2.5072479e-06 -1.7445688e-06 -0.0065532264 0 14487700 -0.0065532287 -0.0065532287 2.4571792e-07 -1.2436836e-08 2.467785e-06 -1.7181943e-06 -0.0065532287 0 14487800 -0.006553231 -0.006553231 2.4149414e-07 -1.2343756e-08 2.4293042e-06 -1.692478e-06 -0.006553231 0 14487900 -0.0065532332 -0.0065532332 2.3737468e-07 -1.2253289e-08 2.3917753e-06 -1.667398e-06 -0.0065532332 0 14488000 -0.0065532354 -0.0065532354 2.3335682e-07 -1.2165193e-08 2.3551687e-06 -1.642933e-06 -0.0065532354 0 14488100 -0.0065532376 -0.0065532376 2.2943792e-07 -1.2079231e-08 2.3194561e-06 -1.6190631e-06 -0.0065532376 0 14488200 -0.0065532398 -0.0065532398 2.2561541e-07 -1.1995212e-08 2.2846101e-06 -1.5957686e-06 -0.0065532398 0 14488300 -0.0065532419 -0.0065532419 2.2188675e-07 -1.1912905e-08 2.2506043e-06 -1.5730311e-06 -0.0065532419 0 14488400 -0.006553244 -0.006553244 2.1824947e-07 -1.1832171e-08 2.2174131e-06 -1.5508325e-06 -0.006553244 0 14488500 -0.006553246 -0.006553246 2.1470113e-07 -1.1752844e-08 2.185012e-06 -1.5291557e-06 -0.006553246 0 14488600 -0.0065532481 -0.0065532481 2.1123939e-07 -1.1674775e-08 2.1533771e-06 -1.5079841e-06 -0.0065532481 0 14488700 -0.0065532501 -0.0065532501 2.0786192e-07 -1.1597839e-08 2.1224855e-06 -1.4873018e-06 -0.0065532501 0 14488800 -0.0065532521 -0.0065532521 2.0456649e-07 -1.1521908e-08 2.0923149e-06 -1.4670936e-06 -0.0065532521 0 14488900 -0.0065532541 -0.0065532541 2.0135087e-07 -1.1446886e-08 2.0628441e-06 -1.4473446e-06 -0.0065532541 0 14489000 -0.006553256 -0.006553256 1.9821292e-07 -1.1372679e-08 2.0340522e-06 -1.4280407e-06 -0.006553256 0 14489068 -0.0065532573 -0.0065532573 1.9612242e-07 -1.1322636e-08 2.0148513e-06 -1.4151614e-06 -0.0065532573 0 Loop time of 43.7686 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655254672178 -0.00655325732192 -0.00655325734116 Force two-norm initial, final = 7.02223e-05 4.38681e-06 Force max component initial, final = 6.79912e-05 1.10084e-06 Final line search alpha, max atom move = 1 1.10084e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.476 | 39.476 | 39.476 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96661 | 0.96661 | 0.96661 | 0.0 | 2.21 Output | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.10 Modify | 0.092461 | 0.092461 | 0.092461 | 0.0 | 0.21 Other | | 3.189 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14489068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14489068 -0.0065473385 -0.0065473385 0.008028803 -0.0015727665 -0.00066150261 0.026320678 -0.0065473385 0 14489100 -0.0065473763 -0.0065473763 8.4671094e-05 -0.0007804578 -0.00055104271 0.0015855138 -0.0065473763 0 14489200 -0.006547405 -0.006547405 1.0345715e-06 2.2934109e-06 1.9206101e-05 -1.8395797e-05 -0.006547405 0 14489300 -0.0065474319 -0.0065474319 1.0731886e-06 2.9259834e-06 1.8517863e-05 -1.8224281e-05 -0.0065474319 0 14489400 -0.0065474574 -0.0065474574 1.1078837e-06 2.8522145e-06 1.7918606e-05 -1.7447169e-05 -0.0065474574 0 14489500 -0.0065474816 -0.0065474816 1.1363632e-06 2.7788134e-06 1.7344066e-05 -1.671379e-05 -0.0065474816 0 14489600 -0.0065475046 -0.0065475046 1.1592446e-06 2.7070266e-06 1.6792248e-05 -1.602154e-05 -0.0065475046 0 14489700 -0.0065475264 -0.0065475264 1.1770919e-06 2.6368756e-06 1.6262122e-05 -1.5367722e-05 -0.0065475264 0 14489800 -0.0065475471 -0.0065475471 1.1904185e-06 2.5683714e-06 1.5752718e-05 -1.4749834e-05 -0.0065475471 0 14489900 -0.0065475668 -0.0065475668 1.1996922e-06 2.5015186e-06 1.526311e-05 -1.4165552e-05 -0.0065475668 0 14490000 -0.0065475855 -0.0065475855 1.2053385e-06 2.4363161e-06 1.4792423e-05 -1.3612724e-05 -0.0065475855 0 14490100 -0.0065476034 -0.0065476034 1.2077446e-06 2.3727577e-06 1.4339824e-05 -1.3089347e-05 -0.0065476034 0 14490200 -0.0065476205 -0.0065476205 1.2072627e-06 2.3108326e-06 1.390452e-05 -1.2593565e-05 -0.0065476205 0 14490300 -0.0065476368 -0.0065476368 1.204213e-06 2.2505264e-06 1.3485761e-05 -1.2123648e-05 -0.0065476368 0 14490400 -0.0065476523 -0.0065476523 1.1988866e-06 2.1918215e-06 1.308283e-05 -1.1677992e-05 -0.0065476523 0 14490500 -0.0065476672 -0.0065476672 1.1915478e-06 2.1346971e-06 1.2695047e-05 -1.1255101e-05 -0.0065476672 0 14490600 -0.0065476815 -0.0065476815 1.1824367e-06 2.0791302e-06 1.2321764e-05 -1.0853584e-05 -0.0065476815 0 14490700 -0.0065476952 -0.0065476952 1.171771e-06 2.0250958e-06 1.1962364e-05 -1.0472146e-05 -0.0065476952 0 14490800 -0.0065477083 -0.0065477083 1.1597483e-06 1.9725668e-06 1.1616259e-05 -1.0109581e-05 -0.0065477083 0 14490900 -0.0065477209 -0.0065477209 1.1465476e-06 1.9215152e-06 1.1282891e-05 -9.7647633e-06 -0.0065477209 0 14491000 -0.006547733 -0.006547733 1.132331e-06 1.8719113e-06 1.0961725e-05 -9.4366436e-06 -0.006547733 0 14491100 -0.0065477446 -0.0065477446 1.1172451e-06 1.8237249e-06 1.0652254e-05 -9.1242435e-06 -0.0065477446 0 14491200 -0.0065477558 -0.0065477558 1.1014224e-06 1.7769247e-06 1.0353992e-05 -8.8266491e-06 -0.0065477558 0 14491300 -0.0065477666 -0.0065477666 1.0849828e-06 1.7314792e-06 1.0066477e-05 -8.5430074e-06 -0.0065477666 0 14491400 -0.006547777 -0.006547777 1.0680342e-06 1.6873563e-06 9.7892673e-06 -8.272521e-06 -0.006547777 0 14491500 -0.006547787 -0.006547787 1.050674e-06 1.6445238e-06 9.5219426e-06 -8.0144446e-06 -0.006547787 0 14491600 -0.0065477967 -0.0065477967 1.0329896e-06 1.6029494e-06 9.2641006e-06 -7.7680813e-06 -0.0065477967 0 14491700 -0.0065478061 -0.0065478061 1.0150598e-06 1.5626007e-06 9.0153574e-06 -7.5327788e-06 -0.0065478061 0 14491800 -0.0065478152 -0.0065478152 9.9695507e-07 1.5234456e-06 8.7753463e-06 -7.3079267e-06 -0.0065478152 0 14491900 -0.006547824 -0.006547824 9.787387e-07 1.4854521e-06 8.5437171e-06 -7.0929531e-06 -0.006547824 0 14492000 -0.0065478325 -0.0065478325 9.6046714e-07 1.4485885e-06 8.3201352e-06 -6.8873223e-06 -0.0065478325 0 14492100 -0.0065478407 -0.0065478407 9.4219073e-07 1.4128235e-06 8.1042805e-06 -6.6905319e-06 -0.0065478407 0 14492200 -0.0065478487 -0.0065478487 9.2395428e-07 1.3781262e-06 7.8958474e-06 -6.5021108e-06 -0.0065478487 0 14492300 -0.0065478565 -0.0065478565 9.057975e-07 1.3444661e-06 7.6945433e-06 -6.3216169e-06 -0.0065478565 0 14492400 -0.0065478641 -0.0065478641 8.8775553e-07 1.3118132e-06 7.5000886e-06 -6.1486352e-06 -0.0065478641 0 14492500 -0.0065478714 -0.0065478714 8.698593e-07 1.2801382e-06 7.3122157e-06 -5.9827759e-06 -0.0065478714 0 14492600 -0.0065478785 -0.0065478785 8.5213598e-07 1.2494121e-06 7.1306685e-06 -5.8236727e-06 -0.0065478785 0 14492700 -0.0065478855 -0.0065478855 8.3460925e-07 1.2196068e-06 6.9552021e-06 -5.6709811e-06 -0.0065478855 0 14492800 -0.0065478922 -0.0065478922 8.172997e-07 1.1906945e-06 6.7855819e-06 -5.5243772e-06 -0.0065478922 0 14492900 -0.0065478988 -0.0065478988 8.0022507e-07 1.1626482e-06 6.6215833e-06 -5.3835563e-06 -0.0065478988 0 14493000 -0.0065479053 -0.0065479053 7.8340057e-07 1.1354415e-06 6.4629914e-06 -5.2482312e-06 -0.0065479053 0 14493100 -0.0065479116 -0.0065479116 7.6683906e-07 1.1090486e-06 6.3096003e-06 -5.1181317e-06 -0.0065479116 0 14493200 -0.0065479177 -0.0065479177 7.5055132e-07 1.0834444e-06 6.1612125e-06 -4.993003e-06 -0.0065479177 0 14493300 -0.0065479237 -0.0065479237 7.3454623e-07 1.0586044e-06 6.0176392e-06 -4.8726049e-06 -0.0065479237 0 14493400 -0.0065479295 -0.0065479295 7.18831e-07 1.0345048e-06 5.8786992e-06 -4.756711e-06 -0.0065479295 0 14493500 -0.0065479352 -0.0065479352 7.0341128e-07 1.0111224e-06 5.7442188e-06 -4.6451074e-06 -0.0065479352 0 14493600 -0.0065479408 -0.0065479408 6.8829135e-07 9.8843468e-07 5.6140317e-06 -4.5375923e-06 -0.0065479408 0 14493700 -0.0065479463 -0.0065479463 6.7347427e-07 9.6641963e-07 5.4879783e-06 -4.4339751e-06 -0.0065479463 0 14493800 -0.0065479516 -0.0065479516 6.5896195e-07 9.4505598e-07 5.3659056e-06 -4.3340757e-06 -0.0065479516 0 14493900 -0.0065479569 -0.0065479569 6.4475538e-07 9.2432305e-07 5.2476668e-06 -4.2377237e-06 -0.0065479569 0 14494000 -0.006547962 -0.006547962 6.3085462e-07 9.0420077e-07 5.1331211e-06 -4.1447581e-06 -0.006547962 0 14494100 -0.0065479671 -0.0065479671 6.1725895e-07 8.8466967e-07 5.0221336e-06 -4.0550264e-06 -0.0065479671 0 14494200 -0.006547972 -0.006547972 6.0396698e-07 8.6571083e-07 4.9145746e-06 -3.9683845e-06 -0.006547972 0 14494300 -0.0065479769 -0.0065479769 5.9097668e-07 8.4730595e-07 4.8103197e-06 -3.8846956e-06 -0.0065479769 0 14494400 -0.0065479816 -0.0065479816 5.782855e-07 8.2943727e-07 4.7092495e-06 -3.8038303e-06 -0.0065479816 0 14494500 -0.0065479863 -0.0065479863 5.6589039e-07 8.1208758e-07 4.6112494e-06 -3.7256658e-06 -0.0065479863 0 14494600 -0.0065479909 -0.0065479909 5.5378793e-07 7.9524021e-07 4.5162095e-06 -3.6500859e-06 -0.0065479909 0 14494700 -0.0065479954 -0.0065479954 5.4197429e-07 7.7887903e-07 4.4240239e-06 -3.5769801e-06 -0.0065479954 0 14494800 -0.0065479998 -0.0065479998 5.3044538e-07 7.6298838e-07 4.3345913e-06 -3.5062436e-06 -0.0065479998 0 14494900 -0.0065480042 -0.0065480042 5.1919679e-07 7.4755316e-07 4.2478141e-06 -3.4377769e-06 -0.0065480042 0 14495000 -0.0065480084 -0.0065480084 5.0822394e-07 7.3255869e-07 4.1635987e-06 -3.3714855e-06 -0.0065480084 0 14495100 -0.0065480126 -0.0065480126 4.9752204e-07 7.1799083e-07 4.081855e-06 -3.3072797e-06 -0.0065480126 0 14495200 -0.0065480168 -0.0065480168 4.8708614e-07 7.0383583e-07 4.0024967e-06 -3.2450741e-06 -0.0065480168 0 14495300 -0.0065480209 -0.0065480209 4.7691119e-07 6.9008045e-07 3.9254405e-06 -3.1847873e-06 -0.0065480209 0 14495400 -0.0065480249 -0.0065480249 4.6699201e-07 6.7671184e-07 3.8506065e-06 -3.1263423e-06 -0.0065480249 0 14495500 -0.0065480288 -0.0065480288 4.5732338e-07 6.6371759e-07 3.7779181e-06 -3.0696655e-06 -0.0065480288 0 14495600 -0.0065480327 -0.0065480327 4.4790001e-07 6.510857e-07 3.7073012e-06 -3.0146869e-06 -0.0065480327 0 14495700 -0.0065480366 -0.0065480366 4.3871658e-07 6.3880458e-07 3.6386849e-06 -2.9613397e-06 -0.0065480366 0 14495800 -0.0065480403 -0.0065480403 4.2976776e-07 6.2686297e-07 3.5720008e-06 -2.9095605e-06 -0.0065480403 0 14495900 -0.0065480441 -0.0065480441 4.2104823e-07 6.1525005e-07 3.5071833e-06 -2.8592886e-06 -0.0065480441 0 14496000 -0.0065480477 -0.0065480477 4.1255266e-07 6.0395532e-07 3.4441691e-06 -2.8104664e-06 -0.0065480477 0 14496100 -0.0065480513 -0.0065480513 4.0427578e-07 5.9296866e-07 3.3828973e-06 -2.7630387e-06 -0.0065480513 0 14496200 -0.0065480549 -0.0065480549 3.9621233e-07 5.8228024e-07 3.3233096e-06 -2.7169528e-06 -0.0065480549 0 14496300 -0.0065480584 -0.0065480584 3.8835711e-07 5.7188063e-07 3.2653494e-06 -2.6721587e-06 -0.0065480584 0 14496400 -0.0065480619 -0.0065480619 3.8070498e-07 5.6176063e-07 3.2089627e-06 -2.6286084e-06 -0.0065480619 0 14496500 -0.0065480653 -0.0065480653 3.7325086e-07 5.5191144e-07 3.1540972e-06 -2.586256e-06 -0.0065480653 0 14496600 -0.0065480687 -0.0065480687 3.6598974e-07 5.4232448e-07 3.1007026e-06 -2.5450579e-06 -0.0065480687 0 14496700 -0.006548072 -0.006548072 3.5891666e-07 5.329915e-07 3.0487306e-06 -2.5049721e-06 -0.006548072 0 14496800 -0.0065480753 -0.0065480753 3.5202678e-07 5.2390453e-07 2.9981345e-06 -2.4659587e-06 -0.0065480753 0 14496900 -0.0065480786 -0.0065480786 3.4531531e-07 5.1505582e-07 2.9488695e-06 -2.4279793e-06 -0.0065480786 0 14497000 -0.0065480818 -0.0065480818 3.3877759e-07 5.0643795e-07 2.9008923e-06 -2.3909974e-06 -0.0065480818 0 14497100 -0.006548085 -0.006548085 3.3240898e-07 4.9804371e-07 2.8541612e-06 -2.354978e-06 -0.006548085 0 14497200 -0.0065480881 -0.0065480881 3.2620498e-07 4.898661e-07 2.8086361e-06 -2.3198873e-06 -0.0065480881 0 14497300 -0.0065480912 -0.0065480912 3.2016119e-07 4.8189845e-07 2.7642784e-06 -2.2856933e-06 -0.0065480912 0 14497400 -0.0065480942 -0.0065480942 3.1427328e-07 4.7413422e-07 2.7210508e-06 -2.2523652e-06 -0.0065480942 0 14497500 -0.0065480973 -0.0065480973 3.0853701e-07 4.6656714e-07 2.6789172e-06 -2.2198734e-06 -0.0065480973 0 14497600 -0.0065481003 -0.0065481003 3.0294825e-07 4.5919114e-07 2.6378432e-06 -2.1881896e-06 -0.0065481003 0 14497700 -0.0065481032 -0.0065481032 2.9750297e-07 4.5200036e-07 2.5977952e-06 -2.1572867e-06 -0.0065481032 0 14497800 -0.0065481061 -0.0065481061 2.921972e-07 4.449891e-07 2.5587411e-06 -2.1271386e-06 -0.0065481061 0 14497900 -0.006548109 -0.006548109 2.8702712e-07 4.3815191e-07 2.5206499e-06 -2.0977204e-06 -0.006548109 0 14498000 -0.0065481119 -0.0065481119 2.8198897e-07 4.3148349e-07 2.4834915e-06 -2.069008e-06 -0.0065481119 0 14498100 -0.0065481147 -0.0065481147 2.7707907e-07 4.249787e-07 2.447237e-06 -2.0409785e-06 -0.0065481147 0 14498200 -0.0065481175 -0.0065481175 2.7229387e-07 4.1863262e-07 2.4118587e-06 -2.0136097e-06 -0.0065481175 0 14498300 -0.0065481202 -0.0065481202 2.6762988e-07 4.1244046e-07 2.3773296e-06 -1.9868804e-06 -0.0065481202 0 14498400 -0.006548123 -0.006548123 2.6308372e-07 4.0639757e-07 2.3436237e-06 -1.9607701e-06 -0.006548123 0 14498500 -0.0065481257 -0.0065481257 2.586521e-07 4.0049952e-07 2.3107161e-06 -1.9352593e-06 -0.0065481257 0 14498600 -0.0065481283 -0.0065481283 2.5433179e-07 3.9474196e-07 2.2785825e-06 -1.910329e-06 -0.0065481283 0 14498700 -0.006548131 -0.006548131 2.5011968e-07 3.8912072e-07 2.2471995e-06 -1.8859612e-06 -0.006548131 0 14498800 -0.0065481336 -0.0065481336 2.4601272e-07 3.8363176e-07 2.2165448e-06 -1.8621384e-06 -0.0065481336 0 14498900 -0.0065481362 -0.0065481362 2.4200796e-07 3.7827118e-07 2.1865965e-06 -1.8388438e-06 -0.0065481362 0 14499000 -0.0065481388 -0.0065481388 2.3810252e-07 3.7303521e-07 2.1573335e-06 -1.8160612e-06 -0.0065481388 0 14499068 -0.0065481405 -0.0065481405 2.3550213e-07 3.6954405e-07 2.1378159e-06 -1.8008535e-06 -0.0065481405 0 Loop time of 43.6828 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654733852422 -0.00654814047397 -0.00654814049932 Force two-norm initial, final = 7.18742e-05 5.03473e-06 Force max component initial, final = 6.95644e-05 1.22294e-06 Final line search alpha, max atom move = 1 1.22294e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.587 | 39.587 | 39.587 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0565 | 1.0565 | 1.0565 | 0.0 | 2.42 Output | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.10 Modify | 0.067837 | 0.067837 | 0.067837 | 0.0 | 0.16 Other | | 2.927 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14499068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14499068 -0.0065425789 -0.0065425789 0.0076626069 -0.0020636633 -0.00030557391 0.025357058 -0.0065425789 0 14499100 -0.0065426143 -0.0065426143 8.2231214e-05 -0.00080434678 -0.00046880959 0.00151985 -0.0065426143 0 14499200 -0.0065426415 -0.0065426415 1.6131323e-06 5.3667487e-06 1.8406737e-05 -1.8934088e-05 -0.0065426415 0 14499300 -0.0065426671 -0.0065426671 1.6247573e-06 5.9914208e-06 1.7608222e-05 -1.8725371e-05 -0.0065426671 0 14499400 -0.0065426915 -0.0065426915 1.6340453e-06 5.8136863e-06 1.7040933e-05 -1.7952484e-05 -0.0065426915 0 14499500 -0.0065427146 -0.0065427146 1.6385336e-06 5.6405759e-06 1.649744e-05 -1.7222415e-05 -0.0065427146 0 14499600 -0.0065427366 -0.0065427366 1.6387501e-06 5.4734054e-06 1.5975473e-05 -1.6532628e-05 -0.0065427366 0 14499700 -0.0065427575 -0.0065427575 1.6351757e-06 5.3119757e-06 1.5474058e-05 -1.5880507e-05 -0.0065427575 0 14499800 -0.0065427775 -0.0065427775 1.6282467e-06 5.1560899e-06 1.4992273e-05 -1.5263622e-05 -0.0065427775 0 14499900 -0.0065427965 -0.0065427965 1.6183586e-06 5.0055566e-06 1.4529241e-05 -1.4679722e-05 -0.0065427965 0 14500000 -0.0065428146 -0.0065428146 1.6058695e-06 4.8601902e-06 1.4084131e-05 -1.4126713e-05 -0.0065428146 0 14500100 -0.006542832 -0.006542832 1.5911042e-06 4.7198105e-06 1.3656155e-05 -1.3602653e-05 -0.006542832 0 14500200 -0.0065428486 -0.0065428486 1.5743562e-06 4.5842429e-06 1.324456e-05 -1.3105735e-05 -0.0065428486 0 14500300 -0.0065428645 -0.0065428645 1.5558911e-06 4.4533182e-06 1.2848635e-05 -1.263428e-05 -0.0065428645 0 14500400 -0.0065428797 -0.0065428797 1.5359489e-06 4.3268728e-06 1.24677e-05 -1.2186726e-05 -0.0065428797 0 14500500 -0.0065428943 -0.0065428943 1.5147465e-06 4.204748e-06 1.2101109e-05 -1.1761617e-05 -0.0065428943 0 14500600 -0.0065429084 -0.0065429084 1.4924792e-06 4.0867905e-06 1.1748247e-05 -1.13576e-05 -0.0065429084 0 14500700 -0.0065429219 -0.0065429219 1.4693233e-06 3.9728521e-06 1.1408531e-05 -1.0973413e-05 -0.0065429219 0 14500800 -0.0065429348 -0.0065429348 1.4454373e-06 3.8627894e-06 1.1081402e-05 -1.0607879e-05 -0.0065429348 0 14500900 -0.0065429473 -0.0065429473 1.420964e-06 3.7564639e-06 1.0766329e-05 -1.0259901e-05 -0.0065429473 0 14501000 -0.0065429594 -0.0065429594 1.3960312e-06 3.6537417e-06 1.0462807e-05 -9.9284551e-06 -0.0065429594 0 14501100 -0.006542971 -0.006542971 1.3707537e-06 3.5544938e-06 1.0170353e-05 -9.6125855e-06 -0.006542971 0 14501200 -0.0065429822 -0.0065429822 1.3452343e-06 3.4585953e-06 9.8885072e-06 -9.3113995e-06 -0.0065429822 0 14501300 -0.0065429931 -0.0065429931 1.3195647e-06 3.3659258e-06 9.6168311e-06 -9.0240628e-06 -0.0065429931 0 14501400 -0.0065430035 -0.0065430035 1.2938267e-06 3.2763693e-06 9.354906e-06 -8.7497952e-06 -0.0065430035 0 14501500 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1.6705476e-06 4.7502199e-06 -4.3405057e-06 -0.0065432073 0 14504300 -0.0065432126 -0.0065432126 6.7790417e-07 1.6356387e-06 4.6517148e-06 -4.253641e-06 -0.0065432126 0 14504400 -0.0065432178 -0.0065432178 6.6278022e-07 1.6017779e-06 4.5562132e-06 -4.1696504e-06 -0.0065432178 0 14504500 -0.0065432229 -0.0065432229 6.4804152e-07 1.5689288e-06 4.4636066e-06 -4.0884108e-06 -0.0065432229 0 14504600 -0.006543228 -0.006543228 6.3368067e-07 1.5370564e-06 4.3737911e-06 -4.0098055e-06 -0.006543228 0 14504700 -0.0065432329 -0.0065432329 6.1969007e-07 1.506127e-06 4.2866668e-06 -3.9337236e-06 -0.0065432329 0 14504800 -0.0065432378 -0.0065432378 6.0606207e-07 1.476108e-06 4.2021378e-06 -3.8600597e-06 -0.0065432378 0 14504900 -0.0065432426 -0.0065432426 5.9278886e-07 1.4469683e-06 4.120112e-06 -3.7887137e-06 -0.0065432426 0 14505000 -0.0065432473 -0.0065432473 5.7986266e-07 1.4186777e-06 4.0405008e-06 -3.7195906e-06 -0.0065432473 0 14505100 -0.006543252 -0.006543252 5.6727559e-07 1.3912073e-06 3.9632193e-06 -3.6525998e-06 -0.006543252 0 14505200 -0.0065432566 -0.0065432566 5.5501985e-07 1.3645291e-06 3.8881858e-06 -3.5876553e-06 -0.0065432566 0 14505300 -0.0065432611 -0.0065432611 5.4308757e-07 1.3386161e-06 3.8153217e-06 -3.5246751e-06 -0.0065432611 0 14505400 -0.0065432656 -0.0065432656 5.3147099e-07 1.3134425e-06 3.7445517e-06 -3.4635813e-06 -0.0065432656 0 14505500 -0.00654327 -0.00654327 5.2016238e-07 1.2889834e-06 3.6758032e-06 -3.4042995e-06 -0.00654327 0 14505600 -0.0065432743 -0.0065432743 5.0915408e-07 1.2652147e-06 3.6090065e-06 -3.3467589e-06 -0.0065432743 0 14505700 -0.0065432786 -0.0065432786 4.9843851e-07 1.2421132e-06 3.5440945e-06 -3.2908922e-06 -0.0065432786 0 14505800 -0.0065432829 -0.0065432829 4.8800819e-07 1.2196566e-06 3.4810028e-06 -3.2366349e-06 -0.0065432829 0 14505900 -0.0065432871 -0.0065432871 4.7785574e-07 1.1978235e-06 3.4196694e-06 -3.1839256e-06 -0.0065432871 0 14506000 -0.0065432912 -0.0065432912 4.6797391e-07 1.176593e-06 3.3600346e-06 -3.1327059e-06 -0.0065432912 0 14506100 -0.0065432953 -0.0065432953 4.5835555e-07 1.1559454e-06 3.302041e-06 -3.0829197e-06 -0.0065432953 0 14506200 -0.0065432993 -0.0065432993 4.4899363e-07 1.1358612e-06 3.2456335e-06 -3.0345138e-06 -0.0065432993 0 14506300 -0.0065433033 -0.0065433033 4.3988128e-07 1.116322e-06 3.1907589e-06 -2.9874371e-06 -0.0065433033 0 14506400 -0.0065433072 -0.0065433072 4.3101172e-07 1.0973099e-06 3.137366e-06 -2.9416408e-06 -0.0065433072 0 14506500 -0.0065433111 -0.0065433111 4.2237835e-07 1.0788077e-06 3.0854057e-06 -2.8970784e-06 -0.0065433111 0 14506600 -0.0065433149 -0.0065433149 4.1397467e-07 1.0607988e-06 3.0348306e-06 -2.8537054e-06 -0.0065433149 0 14506700 -0.0065433187 -0.0065433187 4.0579435e-07 1.0432672e-06 2.985595e-06 -2.8114792e-06 -0.0065433187 0 14506800 -0.0065433225 -0.0065433225 3.9783118e-07 1.0261975e-06 2.937655e-06 -2.770359e-06 -0.0065433225 0 14506900 -0.0065433262 -0.0065433262 3.9007914e-07 1.0095747e-06 2.8909684e-06 -2.7303057e-06 -0.0065433262 0 14507000 -0.0065433299 -0.0065433299 3.8253229e-07 9.9338455e-07 2.8454943e-06 -2.691282e-06 -0.0065433299 0 14507100 -0.0065433335 -0.0065433335 3.7518486e-07 9.7761321e-07 2.8011936e-06 -2.6532522e-06 -0.0065433335 0 14507200 -0.0065433371 -0.0065433371 3.6803123e-07 9.6224733e-07 2.7580283e-06 -2.6161819e-06 -0.0065433371 0 14507300 -0.0065433407 -0.0065433407 3.6106592e-07 9.4727404e-07 2.7159621e-06 -2.5800384e-06 -0.0065433407 0 14507400 -0.0065433442 -0.0065433442 3.5428357e-07 9.3268092e-07 2.6749598e-06 -2.54479e-06 -0.0065433442 0 14507500 -0.0065433477 -0.0065433477 3.4767898e-07 9.1845601e-07 2.6349877e-06 -2.5104068e-06 -0.0065433477 0 14507600 -0.0065433511 -0.0065433511 3.4124708e-07 9.0458775e-07 2.596013e-06 -2.4768596e-06 -0.0065433511 0 14507700 -0.0065433545 -0.0065433545 3.3498294e-07 8.9106501e-07 2.5580044e-06 -2.4441206e-06 -0.0065433545 0 14507800 -0.0065433579 -0.0065433579 3.2888174e-07 8.7787702e-07 2.5209315e-06 -2.4121633e-06 -0.0065433579 0 14507900 -0.0065433612 -0.0065433612 3.2293882e-07 8.6501339e-07 2.4847651e-06 -2.380962e-06 -0.0065433612 0 14508000 -0.0065433646 -0.0065433646 3.1714962e-07 8.5246411e-07 2.449477e-06 -2.3504922e-06 -0.0065433646 0 14508100 -0.0065433678 -0.0065433678 3.1150974e-07 8.4021952e-07 2.4150399e-06 -2.3207302e-06 -0.0065433678 0 14508200 -0.0065433711 -0.0065433711 3.0601489e-07 8.282703e-07 2.3814277e-06 -2.2916534e-06 -0.0065433711 0 14508300 -0.0065433743 -0.0065433743 3.0066088e-07 8.1660741e-07 2.3486151e-06 -2.2632399e-06 -0.0065433743 0 14508400 -0.0065433775 -0.0065433775 2.9544366e-07 8.0522217e-07 2.3165776e-06 -2.2354688e-06 -0.0065433775 0 14508500 -0.0065433806 -0.0065433806 2.9035929e-07 7.9410617e-07 2.2852917e-06 -2.2083199e-06 -0.0065433806 0 14508600 -0.0065433838 -0.0065433838 2.8540395e-07 7.8325131e-07 2.2547345e-06 -2.181774e-06 -0.0065433838 0 14508700 -0.0065433869 -0.0065433869 2.8057393e-07 7.7264975e-07 2.2248843e-06 -2.1558122e-06 -0.0065433869 0 14508800 -0.0065433899 -0.0065433899 2.7586561e-07 7.6229392e-07 2.1957197e-06 -2.1304168e-06 -0.0065433899 0 14508900 -0.006543393 -0.006543393 2.7127549e-07 7.5217652e-07 2.1672203e-06 -2.1055704e-06 -0.006543393 0 14509000 -0.006543396 -0.006543396 2.6680017e-07 7.4229048e-07 2.1393664e-06 -2.0812564e-06 -0.006543396 0 14509068 -0.006543398 -0.006543398 2.6382085e-07 7.3569664e-07 2.1207847e-06 -2.0650188e-06 -0.006543398 0 Loop time of 43.7583 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654257886068 -0.00654339798434 -0.00654339801416 Force two-norm initial, final = 6.94075e-05 5.46035e-06 Force max component initial, final = 6.70531e-05 1.2776e-06 Final line search alpha, max atom move = 1 1.2776e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86869 | 0.86869 | 0.86869 | 0.0 | 1.99 Output | 0.044429 | 0.044429 | 0.044429 | 0.0 | 0.10 Modify | 0.088211 | 0.088211 | 0.088211 | 0.0 | 0.20 Other | | 3.147 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14509068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14509068 -0.0065443887 -0.0065443887 -0.0013874654 -0.00025801282 0.0007475944 -0.0046519778 -0.0065443887 0 14509100 -0.0065443904 -0.0065443904 -1.4951963e-05 4.9739052e-05 0.00019153543 -0.00028613037 -0.0065443904 0 14509200 -0.006544393 -0.006544393 -4.3452992e-07 -4.0650643e-07 -3.6272378e-07 -5.3435955e-07 -0.006544393 0 14509300 -0.0065443955 -0.0065443955 -4.1554135e-07 -2.6143287e-07 -5.4357376e-07 -4.4161741e-07 -0.0065443955 0 14509400 -0.006544398 -0.006544398 -3.9750917e-07 -2.406478e-07 -4.9331019e-07 -4.585695e-07 -0.006544398 0 14509500 -0.0065444005 -0.0065444005 -3.8021514e-07 -2.2112382e-07 -4.4453378e-07 -4.7498783e-07 -0.0065444005 0 14509600 -0.0065444029 -0.0065444029 -3.6362609e-07 -2.0237244e-07 -3.9766385e-07 -4.9084198e-07 -0.0065444029 0 14509700 -0.0065444053 -0.0065444053 -3.4771035e-07 -1.8436246e-07 -3.5263063e-07 -5.0613797e-07 -0.0065444053 0 14509800 -0.0065444076 -0.0065444076 -3.3243788e-07 -1.6706515e-07 -3.0936576e-07 -5.2088274e-07 -0.0065444076 0 14509900 -0.00654441 -0.00654441 -3.1778015e-07 -1.5045296e-07 -2.6780344e-07 -5.3508404e-07 -0.00654441 0 14510000 -0.0065444123 -0.0065444123 -3.0371004e-07 -1.3449945e-07 -2.2788032e-07 -5.4875035e-07 -0.0065444123 0 14510100 -0.0065444145 -0.0065444145 -2.9020181e-07 -1.1917924e-07 -1.8953542e-07 -5.6189077e-07 -0.0065444145 0 14510200 -0.0065444168 -0.0065444168 -2.7723098e-07 -1.0446797e-07 -1.5271004e-07 -5.7451493e-07 -0.0065444168 0 14510300 -0.006544419 -0.006544419 -2.6477426e-07 -9.0342252e-08 -1.1734769e-07 -5.8663285e-07 -0.006544419 0 14510400 -0.0065444212 -0.0065444212 -2.5280952e-07 -7.6779634e-08 -8.3393967e-08 -5.9825496e-07 -0.0065444212 0 14510500 -0.0065444234 -0.0065444234 -2.4131567e-07 -6.3758545e-08 -5.0796496e-08 -6.0939198e-07 -0.0065444234 0 14510600 -0.0065444255 -0.0065444255 -2.3027266e-07 -5.1258284e-08 -1.9504857e-08 -6.2005484e-07 -0.0065444255 0 14510700 -0.0065444277 -0.0065444277 -2.1966137e-07 -3.9258946e-08 1.0529482e-08 -6.3025465e-07 -0.0065444277 0 14510800 -0.0065444298 -0.0065444298 -2.0946363e-07 -2.7741443e-08 3.935324e-08 -6.4000268e-07 -0.0065444298 0 14510900 -0.0065444319 -0.0065444319 -1.9966207e-07 -1.6687408e-08 6.7011432e-08 -6.4931023e-07 -0.0065444319 0 14511000 -0.0065444339 -0.0065444339 -1.9024019e-07 -6.0792187e-09 9.3547346e-08 -6.5818869e-07 -0.0065444339 0 14511100 -0.006544436 -0.006544436 -1.811822e-07 4.1000953e-09 1.1900272e-07 -6.6664942e-07 -0.006544436 0 14511200 -0.006544438 -0.006544438 -1.724731e-07 1.3866791e-08 1.4341767e-07 -6.7470377e-07 -0.006544438 0 14511300 -0.00654444 -0.00654444 -1.6409854e-07 2.323653e-08 1.6683089e-07 -6.8236304e-07 -0.00654444 0 14511400 -0.006544442 -0.006544442 -1.5604482e-07 3.2224353e-08 1.8927959e-07 -6.896384e-07 -0.006544442 0 14511500 -0.006544444 -0.006544444 -1.4829889e-07 4.0844713e-08 2.1079963e-07 -6.96541e-07 -0.006544444 0 14511600 -0.006544446 -0.006544446 -1.4084826e-07 4.9111518e-08 2.3142551e-07 -7.0308181e-07 -0.006544446 0 14511700 -0.0065444479 -0.0065444479 -1.3368102e-07 5.7038125e-08 2.5119048e-07 -7.0927165e-07 -0.0065444479 0 14511800 -0.0065444499 -0.0065444499 -1.2678578e-07 6.4637369e-08 2.7012654e-07 -7.1512124e-07 -0.0065444499 0 14511900 -0.0065444518 -0.0065444518 -1.2015166e-07 7.1921604e-08 2.8826449e-07 -7.2064108e-07 -0.0065444518 0 14512000 -0.0065444537 -0.0065444537 -1.1376825e-07 7.8902727e-08 3.0563403e-07 -7.2584151e-07 -0.0065444537 0 14512100 -0.0065444556 -0.0065444556 -1.0762561e-07 8.5592138e-08 3.2226373e-07 -7.3073269e-07 -0.0065444556 0 14512200 -0.0065444574 -0.0065444574 -1.0171421e-07 9.2000841e-08 3.3818112e-07 -7.3532458e-07 -0.0065444574 0 14512300 -0.0065444593 -0.0065444593 -9.6024959e-08 9.8139377e-08 3.5341268e-07 -7.3962694e-07 -0.0065444593 0 14512400 -0.0065444612 -0.0065444612 -9.0549141e-08 1.0401793e-07 3.6798394e-07 -7.436493e-07 -0.0065444612 0 14512500 -0.006544463 -0.006544463 -8.5278405e-08 1.0964627e-07 3.8191951e-07 -7.47401e-07 -0.006544463 0 14512600 -0.0065444648 -0.0065444648 -8.0204791e-08 1.1503379e-07 3.9524302e-07 -7.5089118e-07 -0.0065444648 0 14512700 -0.0065444666 -0.0065444666 -7.5320632e-08 1.2018955e-07 4.0797729e-07 -7.5412873e-07 -0.0065444666 0 14512800 -0.0065444684 -0.0065444684 -7.061861e-08 1.2512225e-07 4.2014427e-07 -7.5712234e-07 -0.0065444684 0 14512900 -0.0065444702 -0.0065444702 -6.6091713e-08 1.2984025e-07 4.317651e-07 -7.5988049e-07 -0.0065444702 0 14513000 -0.006544472 -0.006544472 -6.1733207e-08 1.3435163e-07 4.4286017e-07 -7.6241143e-07 -0.006544472 0 14513100 -0.0065444738 -0.0065444738 -5.7536661e-08 1.3866413e-07 4.5344907e-07 -7.6472318e-07 -0.0065444738 0 14513200 -0.0065444755 -0.0065444755 -5.3495888e-08 1.4278523e-07 4.6355071e-07 -7.668236e-07 -0.0065444755 0 14513300 -0.0065444772 -0.0065444772 -4.9604972e-08 1.4672207e-07 4.7318327e-07 -7.6872026e-07 -0.0065444772 0 14513400 -0.006544479 -0.006544479 -4.5858222e-08 1.504816e-07 4.823643e-07 -7.7042057e-07 -0.006544479 0 14513500 -0.0065444807 -0.0065444807 -4.2250182e-08 1.5407047e-07 4.9111067e-07 -7.7193169e-07 -0.0065444807 0 14513600 -0.0065444824 -0.0065444824 -3.877565e-08 1.5749506e-07 4.9943863e-07 -7.7326064e-07 -0.0065444824 0 14513700 -0.0065444841 -0.0065444841 -3.5429587e-08 1.6076154e-07 5.0736387e-07 -7.7441416e-07 -0.0065444841 0 14513800 -0.0065444858 -0.0065444858 -3.2207173e-08 1.6387586e-07 5.1490146e-07 -7.7539884e-07 -0.0065444858 0 14513900 -0.0065444875 -0.0065444875 -2.9103811e-08 1.6684369e-07 5.2206593e-07 -7.7622105e-07 -0.0065444875 0 14514000 -0.0065444891 -0.0065444891 -2.6115047e-08 1.6967056e-07 5.2887127e-07 -7.7688697e-07 -0.0065444891 0 14514100 -0.0065444908 -0.0065444908 -2.323661e-08 1.7236176e-07 5.3533101e-07 -7.774026e-07 -0.0065444908 0 14514200 -0.0065444924 -0.0065444924 -2.0464433e-08 1.7492237e-07 5.4145808e-07 -7.7777374e-07 -0.0065444924 0 14514300 -0.0065444941 -0.0065444941 -1.7794571e-08 1.7735729e-07 5.4726503e-07 -7.7800604e-07 -0.0065444941 0 14514400 -0.0065444957 -0.0065444957 -1.5223239e-08 1.7967128e-07 5.5276391e-07 -7.7810491e-07 -0.0065444957 0 14514500 -0.0065444973 -0.0065444973 -1.274683e-08 1.8186885e-07 5.5796632e-07 -7.7807566e-07 -0.0065444973 0 14514600 -0.0065444989 -0.0065444989 -1.0361838e-08 1.839544e-07 5.6288346e-07 -7.7792337e-07 -0.0065444989 0 14514700 -0.0065445005 -0.0065445005 -8.0649257e-09 1.8593213e-07 5.675261e-07 -7.77653e-07 -0.0065445005 0 14514800 -0.0065445021 -0.0065445021 -5.8528613e-09 1.8780611e-07 5.7190462e-07 -7.7726932e-07 -0.0065445021 0 14514900 -0.0065445037 -0.0065445037 -3.7225463e-09 1.8958025e-07 5.7602904e-07 -7.7677693e-07 -0.0065445037 0 14515000 -0.0065445052 -0.0065445052 -1.6710214e-09 1.9125831e-07 5.7990896e-07 -7.7618034e-07 -0.0065445052 0 14515100 -0.0065445068 -0.0065445068 3.0460127e-10 1.9284393e-07 5.835537e-07 -7.7548382e-07 -0.0065445068 0 14515200 -0.0065445083 -0.0065445083 2.2070627e-09 1.9434059e-07 5.8697218e-07 -7.7469158e-07 -0.0065445083 0 14515300 -0.0065445099 -0.0065445099 4.0390049e-09 1.9575165e-07 5.9017301e-07 -7.7380765e-07 -0.0065445099 0 14515400 -0.0065445114 -0.0065445114 5.8029833e-09 1.9708037e-07 5.9316451e-07 -7.7283593e-07 -0.0065445114 0 14515500 -0.006544513 -0.006544513 7.5014554e-09 1.9832985e-07 5.9595468e-07 -7.7178016e-07 -0.006544513 0 14515600 -0.0065445145 -0.0065445145 9.1367675e-09 1.995031e-07 5.9855121e-07 -7.70644e-07 -0.0065445145 0 14515700 -0.006544516 -0.006544516 1.0711193e-08 2.0060301e-07 6.0096152e-07 -7.6943095e-07 -0.006544516 0 14515800 -0.0065445175 -0.0065445175 1.2226931e-08 2.0163241e-07 6.0319278e-07 -7.6814439e-07 -0.0065445175 0 14515900 -0.006544519 -0.006544519 1.3686064e-08 2.0259392e-07 6.0525187e-07 -7.667876e-07 -0.006544519 0 14516000 -0.0065445205 -0.0065445205 1.5090627e-08 2.0349018e-07 6.0714543e-07 -7.6536373e-07 -0.0065445205 0 14516100 -0.0065445219 -0.0065445219 1.6442562e-08 2.0432366e-07 6.0887985e-07 -7.6387582e-07 -0.0065445219 0 14516200 -0.0065445234 -0.0065445234 1.7743754e-08 2.0509677e-07 6.1046132e-07 -7.6232682e-07 -0.0065445234 0 14516300 -0.0065445249 -0.0065445249 1.8995996e-08 2.0581181e-07 6.1189574e-07 -7.6071956e-07 -0.0065445249 0 14516400 -0.0065445263 -0.0065445263 2.0201042e-08 2.0647103e-07 6.1318885e-07 -7.5905675e-07 -0.0065445263 0 14516500 -0.0065445278 -0.0065445278 2.1360557e-08 2.0707655e-07 6.1434618e-07 -7.5734106e-07 -0.0065445278 0 14516600 -0.0065445292 -0.0065445292 2.2476155e-08 2.0763047e-07 6.1537301e-07 -7.5557501e-07 -0.0065445292 0 14516700 -0.0065445306 -0.0065445306 2.3549398e-08 2.0813476e-07 6.1627448e-07 -7.5376105e-07 -0.0065445306 0 14516800 -0.0065445321 -0.0065445321 2.4581784e-08 2.0859135e-07 6.1705552e-07 -7.5190152e-07 -0.0065445321 0 14516900 -0.0065445335 -0.0065445335 2.5574738e-08 2.0900209e-07 6.1772086e-07 -7.4999873e-07 -0.0065445335 0 14517000 -0.0065445349 -0.0065445349 2.6529664e-08 2.0936875e-07 6.182751e-07 -7.4805486e-07 -0.0065445349 0 14517100 -0.0065445363 -0.0065445363 2.7447903e-08 2.0969306e-07 6.1872265e-07 -7.46072e-07 -0.0065445363 0 14517200 -0.0065445377 -0.0065445377 2.8330745e-08 2.0997668e-07 6.1906775e-07 -7.440522e-07 -0.0065445377 0 14517300 -0.0065445391 -0.0065445391 2.9179429e-08 2.1022119e-07 6.193145e-07 -7.4199741e-07 -0.0065445391 0 14517400 -0.0065445404 -0.0065445404 2.9995151e-08 2.1042814e-07 6.1946685e-07 -7.3990954e-07 -0.0065445404 0 14517500 -0.0065445418 -0.0065445418 3.0779075e-08 2.1059899e-07 6.1952859e-07 -7.3779036e-07 -0.0065445418 0 14517600 -0.0065445432 -0.0065445432 3.1532301e-08 2.1073519e-07 6.1950339e-07 -7.3564167e-07 -0.0065445432 0 14517700 -0.0065445445 -0.0065445445 3.2255922e-08 2.108381e-07 6.1939478e-07 -7.3346512e-07 -0.0065445445 0 14517800 -0.0065445459 -0.0065445459 3.2950963e-08 2.1090905e-07 6.1920617e-07 -7.3126234e-07 -0.0065445459 0 14517900 -0.0065445472 -0.0065445472 3.3618421e-08 2.1094932e-07 6.1894082e-07 -7.2903488e-07 -0.0065445472 0 14518000 -0.0065445486 -0.0065445486 3.4259255e-08 2.1096013e-07 6.1860189e-07 -7.2678426e-07 -0.0065445486 0 14518100 -0.0065445499 -0.0065445499 3.4874404e-08 2.1094267e-07 6.1819244e-07 -7.245119e-07 -0.0065445499 0 14518200 -0.0065445512 -0.0065445512 3.5464745e-08 2.1089808e-07 6.1771537e-07 -7.2221921e-07 -0.0065445512 0 14518300 -0.0065445525 -0.0065445525 3.6031154e-08 2.1082746e-07 6.1717353e-07 -7.1990753e-07 -0.0065445525 0 14518400 -0.0065445538 -0.0065445538 3.6574471e-08 2.1073187e-07 6.1656963e-07 -7.1757809e-07 -0.0065445538 0 14518500 -0.0065445552 -0.0065445552 3.7095482e-08 2.1061233e-07 6.159063e-07 -7.1523218e-07 -0.0065445552 0 14518600 -0.0065445564 -0.0065445564 3.7594969e-08 2.1046984e-07 6.1518604e-07 -7.1287097e-07 -0.0065445564 0 14518700 -0.0065445577 -0.0065445577 3.807368e-08 2.1030533e-07 6.1441132e-07 -7.104956e-07 -0.0065445577 0 14518800 -0.006544559 -0.006544559 3.8532332e-08 2.1011971e-07 6.1358445e-07 -7.0810717e-07 -0.006544559 0 14518900 -0.0065445603 -0.0065445603 3.8971623e-08 2.0991388e-07 6.1270772e-07 -7.0570673e-07 -0.0065445603 0 14519000 -0.0065445616 -0.0065445616 3.9392215e-08 2.0968867e-07 6.1178327e-07 -7.032953e-07 -0.0065445616 0 14519068 -0.0065445624 -0.0065445624 3.9667883e-08 2.0952489e-07 6.1112848e-07 -7.0164972e-07 -0.0065445624 0 Loop time of 43.8454 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654438866913 -0.00654456242541 -0.00654456243806 Force two-norm initial, final = 1.34844e-05 3.55698e-06 Force max component initial, final = 1.23079e-05 7.57313e-07 Final line search alpha, max atom move = 1 7.57313e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.439 | 39.439 | 39.439 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1876 | 1.1876 | 1.1876 | 0.0 | 2.71 Output | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.05 Modify | 0.072007 | 0.072007 | 0.072007 | 0.0 | 0.16 Other | | 3.123 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14519068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14519068 -0.0065399409 -0.0065399409 0.0064821421 -0.0027022539 5.4834086e-05 0.022093846 -0.0065399409 0 14519100 -0.0065399669 -0.0065399669 7.0686883e-05 -0.00079237073 -0.00033463806 0.0013390694 -0.0065399669 0 14519200 -0.0065399839 -0.0065399839 2.0462061e-06 6.1127795e-06 1.3575462e-05 -1.3549623e-05 -0.0065399839 0 14519300 -0.0065399999 -0.0065399999 2.0245813e-06 6.8154373e-06 1.2771007e-05 -1.3512701e-05 -0.0065399999 0 14519400 -0.006540015 -0.006540015 2.003229e-06 6.6112763e-06 1.2371408e-05 -1.2972997e-05 -0.006540015 0 14519500 -0.0065400294 -0.0065400294 1.9797505e-06 6.4125632e-06 1.1988516e-05 -1.2461827e-05 -0.0065400294 0 14519600 -0.0065400431 -0.0065400431 1.9544349e-06 6.220907e-06 1.1620045e-05 -1.1977647e-05 -0.0065400431 0 14519700 -0.0065400561 -0.0065400561 1.927546e-06 6.0360436e-06 1.1265383e-05 -1.1518789e-05 -0.0065400561 0 14519800 -0.0065400685 -0.0065400685 1.8993222e-06 5.8577149e-06 1.092395e-05 -1.1083698e-05 -0.0065400685 0 14519900 -0.0065400804 -0.0065400804 1.8699791e-06 5.6856728e-06 1.0595192e-05 -1.0670928e-05 -0.0065400804 0 14520000 -0.0065400916 -0.0065400916 1.839711e-06 5.5196791e-06 1.0278584e-05 -1.027913e-05 -0.0065400916 0 14520100 -0.0065401024 -0.0065401024 1.8086934e-06 5.3595049e-06 9.9736207e-06 -9.9070455e-06 -0.0065401024 0 14520200 -0.0065401127 -0.0065401127 1.7770842e-06 5.2049305e-06 9.6798242e-06 -9.5535021e-06 -0.0065401127 0 14520300 -0.0065401225 -0.0065401225 1.7450254e-06 5.0557446e-06 9.3967364e-06 -9.2174048e-06 -0.0065401225 0 14520400 -0.006540132 -0.006540132 1.7126444e-06 4.9117443e-06 9.1239201e-06 -8.8977313e-06 -0.006540132 0 14520500 -0.006540141 -0.006540141 1.6800554e-06 4.7727348e-06 8.8609583e-06 -8.5935269e-06 -0.006540141 0 14520600 -0.0065401497 -0.0065401497 1.6473606e-06 4.6385288e-06 8.6074523e-06 -8.3038992e-06 -0.0065401497 0 14520700 -0.006540158 -0.006540158 1.6146511e-06 4.5089462e-06 8.3630214e-06 -8.0280143e-06 -0.006540158 0 14520800 -0.006540166 -0.006540166 1.5820081e-06 4.3838143e-06 8.1273017e-06 -7.7650918e-06 -0.006540166 0 14520900 -0.0065401737 -0.0065401737 1.5495035e-06 4.2629669e-06 7.8999455e-06 -7.5144018e-06 -0.0065401737 0 14521000 -0.0065401812 -0.0065401812 1.5172012e-06 4.1462443e-06 7.6806202e-06 -7.2752609e-06 -0.0065401812 0 14521100 -0.0065401883 -0.0065401883 1.4851573e-06 4.0334932e-06 7.4690077e-06 -7.047029e-06 -0.0065401883 0 14521200 -0.0065401953 -0.0065401953 1.4534212e-06 3.924566e-06 7.264804e-06 -6.8291065e-06 -0.0065401953 0 14521300 -0.0065402019 -0.0065402019 1.422036e-06 3.8193211e-06 7.067718e-06 -6.6209312e-06 -0.0065402019 0 14521400 -0.0065402084 -0.0065402084 1.3910392e-06 3.7176222e-06 6.8774712e-06 -6.4219759e-06 -0.0065402084 0 14521500 -0.0065402146 -0.0065402146 1.3604632e-06 3.6193385e-06 6.6937971e-06 -6.231746e-06 -0.0065402146 0 14521600 -0.0065402207 -0.0065402207 1.3303358e-06 3.5243441e-06 6.5164406e-06 -6.0497772e-06 -0.0065402207 0 14521700 -0.0065402265 -0.0065402265 1.3006806e-06 3.4325181e-06 6.3451572e-06 -5.8756336e-06 -0.0065402265 0 14521800 -0.0065402322 -0.0065402322 1.2715173e-06 3.3437443e-06 6.1797131e-06 -5.7089056e-06 -0.0065402322 0 14521900 -0.0065402378 -0.0065402378 1.2428622e-06 3.2579108e-06 6.0198841e-06 -5.5492082e-06 -0.0065402378 0 14522000 -0.0065402431 -0.0065402431 1.2147287e-06 3.1749101e-06 5.8654554e-06 -5.3961795e-06 -0.0065402431 0 14522100 -0.0065402483 -0.0065402483 1.1871272e-06 3.0946391e-06 5.7162214e-06 -5.2494788e-06 -0.0065402483 0 14522200 -0.0065402534 -0.0065402534 1.1600658e-06 3.0169983e-06 5.5719848e-06 -5.1087858e-06 -0.0065402534 0 14522300 -0.0065402584 -0.0065402584 1.1335501e-06 2.9418923e-06 5.4325567e-06 -4.9737987e-06 -0.0065402584 0 14522400 -0.0065402632 -0.0065402632 1.1075839e-06 2.8692291e-06 5.2977558e-06 -4.8442333e-06 -0.0065402632 0 14522500 -0.0065402679 -0.0065402679 1.0821691e-06 2.7989206e-06 5.1674084e-06 -4.7198217e-06 -0.0065402679 0 14522600 -0.0065402725 -0.0065402725 1.0573061e-06 2.7308817e-06 5.0413479e-06 -4.6003113e-06 -0.0065402725 0 14522700 -0.0065402769 -0.0065402769 1.0329937e-06 2.6650308e-06 4.9194144e-06 -4.4854641e-06 -0.0065402769 0 14522800 -0.0065402813 -0.0065402813 1.0092295e-06 2.6012893e-06 4.8014546e-06 -4.3750553e-06 -0.0065402813 0 14522900 -0.0065402856 -0.0065402856 9.8601016e-07 2.5395816e-06 4.6873215e-06 -4.2688726e-06 -0.0065402856 0 14523000 -0.0065402898 -0.0065402898 9.6333105e-07 2.4798351e-06 4.5768738e-06 -4.1667157e-06 -0.0065402898 0 14523100 -0.0065402939 -0.0065402939 9.4118685e-07 2.4219799e-06 4.469976e-06 -4.0683954e-06 -0.0065402939 0 14523200 -0.0065402979 -0.0065402979 9.1957143e-07 2.3659487e-06 4.3664982e-06 -3.9737326e-06 -0.0065402979 0 14523300 -0.0065403018 -0.0065403018 8.9847803e-07 2.3116767e-06 4.2663155e-06 -3.8825581e-06 -0.0065403018 0 14523400 -0.0065403057 -0.0065403057 8.7789928e-07 2.2591018e-06 4.169308e-06 -3.7947119e-06 -0.0065403057 0 14523500 -0.0065403095 -0.0065403095 8.5782735e-07 2.2081639e-06 4.0753605e-06 -3.7100425e-06 -0.0065403095 0 14523600 -0.0065403132 -0.0065403132 8.3825398e-07 2.1588056e-06 3.9843627e-06 -3.6284063e-06 -0.0065403132 0 14523700 -0.0065403168 -0.0065403168 8.1917059e-07 2.1109712e-06 3.8962081e-06 -3.5496676e-06 -0.0065403168 0 14523800 -0.0065403204 -0.0065403204 8.0056828e-07 2.0646074e-06 3.810795e-06 -3.4736975e-06 -0.0065403204 0 14523900 -0.0065403239 -0.0065403239 7.8243794e-07 2.0196629e-06 3.7280251e-06 -3.4003741e-06 -0.0065403239 0 14524000 -0.0065403274 -0.0065403274 7.6477026e-07 1.9760881e-06 3.6478043e-06 -3.3295816e-06 -0.0065403274 0 14524100 -0.0065403308 -0.0065403308 7.4755581e-07 1.9338355e-06 3.5700422e-06 -3.2612102e-06 -0.0065403308 0 14524200 -0.0065403341 -0.0065403341 7.3078505e-07 1.8928591e-06 3.4946516e-06 -3.1951556e-06 -0.0065403341 0 14524300 -0.0065403374 -0.0065403374 7.144484e-07 1.8531151e-06 3.421549e-06 -3.1313189e-06 -0.0065403374 0 14524400 -0.0065403407 -0.0065403407 6.985362e-07 1.8145607e-06 3.3506539e-06 -3.0696061e-06 -0.0065403407 0 14524500 -0.0065403439 -0.0065403439 6.8303884e-07 1.7771552e-06 3.2818891e-06 -3.0099278e-06 -0.0065403439 0 14524600 -0.006540347 -0.006540347 6.6794668e-07 1.7408591e-06 3.2151801e-06 -2.9521992e-06 -0.006540347 0 14524700 -0.0065403502 -0.0065403502 6.532502e-07 1.7056346e-06 3.1504555e-06 -2.8963396e-06 -0.0065403502 0 14524800 -0.0065403532 -0.0065403532 6.3893985e-07 1.6714451e-06 3.0876465e-06 -2.842272e-06 -0.0065403532 0 14524900 -0.0065403562 -0.0065403562 6.2500625e-07 1.6382554e-06 3.0266869e-06 -2.7899235e-06 -0.0065403562 0 14525000 -0.0065403592 -0.0065403592 6.1144005e-07 1.6060317e-06 2.9675129e-06 -2.7392245e-06 -0.0065403592 0 14525100 -0.0065403622 -0.0065403622 5.9823205e-07 1.5747412e-06 2.9100635e-06 -2.6901086e-06 -0.0065403622 0 14525200 -0.0065403651 -0.0065403651 5.8537317e-07 1.5443527e-06 2.8542796e-06 -2.6425127e-06 -0.0065403651 0 14525300 -0.006540368 -0.006540368 5.7285445e-07 1.5148357e-06 2.8001044e-06 -2.5963767e-06 -0.006540368 0 14525400 -0.0065403708 -0.0065403708 5.6066707e-07 1.486161e-06 2.7474834e-06 -2.5516433e-06 -0.0065403708 0 14525500 -0.0065403736 -0.0065403736 5.4880237e-07 1.4583007e-06 2.696364e-06 -2.5082576e-06 -0.0065403736 0 14525600 -0.0065403764 -0.0065403764 5.3725183e-07 1.4312275e-06 2.6466956e-06 -2.4661676e-06 -0.0065403764 0 14525700 -0.0065403791 -0.0065403791 5.260071e-07 1.4049153e-06 2.5984293e-06 -2.4253233e-06 -0.0065403791 0 14525800 -0.0065403818 -0.0065403818 5.1506001e-07 1.379339e-06 2.5515184e-06 -2.3856774e-06 -0.0065403818 0 14525900 -0.0065403845 -0.0065403845 5.044025e-07 1.3544743e-06 2.5059175e-06 -2.3471843e-06 -0.0065403845 0 14526000 -0.0065403872 -0.0065403872 4.9402676e-07 1.3302977e-06 2.4615832e-06 -2.3098007e-06 -0.0065403872 0 14526100 -0.0065403898 -0.0065403898 4.8392507e-07 1.3067869e-06 2.4184735e-06 -2.2734851e-06 -0.0065403898 0 14526200 -0.0065403924 -0.0065403924 4.7408994e-07 1.2839199e-06 2.376548e-06 -2.238198e-06 -0.0065403924 0 14526300 -0.0065403949 -0.0065403949 4.6451402e-07 1.2616759e-06 2.3357676e-06 -2.2039015e-06 -0.0065403949 0 14526400 -0.0065403975 -0.0065403975 4.5519016e-07 1.2400346e-06 2.2960951e-06 -2.1705592e-06 -0.0065403975 0 14526500 -0.0065404 -0.0065404 4.4611134e-07 1.2189766e-06 2.257494e-06 -2.1381366e-06 -0.0065404 0 14526600 -0.0065404025 -0.0065404025 4.3727075e-07 1.198483e-06 2.2199297e-06 -2.1066004e-06 -0.0065404025 0 14526700 -0.0065404049 -0.0065404049 4.2866173e-07 1.1785357e-06 2.1833685e-06 -2.075919e-06 -0.0065404049 0 14526800 -0.0065404074 -0.0065404074 4.2027778e-07 1.1591171e-06 2.147778e-06 -2.0460618e-06 -0.0065404074 0 14526900 -0.0065404098 -0.0065404098 4.121126e-07 1.1402106e-06 2.113127e-06 -2.0169998e-06 -0.0065404098 0 14527000 -0.0065404122 -0.0065404122 4.0416001e-07 1.1217996e-06 2.0793854e-06 -1.988705e-06 -0.0065404122 0 14527100 -0.0065404146 -0.0065404146 3.9641401e-07 1.1038686e-06 2.0465242e-06 -1.9611508e-06 -0.0065404146 0 14527200 -0.0065404169 -0.0065404169 3.8886879e-07 1.0864024e-06 2.0145152e-06 -1.9343113e-06 -0.0065404169 0 14527300 -0.0065404193 -0.0065404193 3.8151863e-07 1.0693864e-06 1.9833316e-06 -1.9081621e-06 -0.0065404193 0 14527400 -0.0065404216 -0.0065404216 3.7435804e-07 1.0528063e-06 1.9529473e-06 -1.8826796e-06 -0.0065404216 0 14527500 -0.0065404239 -0.0065404239 3.6738162e-07 1.0366487e-06 1.9233371e-06 -1.857841e-06 -0.0065404239 0 14527600 -0.0065404261 -0.0065404261 3.6058413e-07 1.0209003e-06 1.8944768e-06 -1.8336247e-06 -0.0065404261 0 14527700 -0.0065404284 -0.0065404284 3.5396051e-07 1.0055485e-06 1.8663429e-06 -1.8100099e-06 -0.0065404284 0 14527800 -0.0065404306 -0.0065404306 3.4750582e-07 9.9058096e-07 1.8389129e-06 -1.7869765e-06 -0.0065404306 0 14527900 -0.0065404329 -0.0065404329 3.4121523e-07 9.7598587e-07 1.812165e-06 -1.7645052e-06 -0.0065404329 0 14528000 -0.0065404351 -0.0065404351 3.3508409e-07 9.6175178e-07 1.7860781e-06 -1.7425776e-06 -0.0065404351 0 14528100 -0.0065404372 -0.0065404372 3.2910787e-07 9.4786768e-07 1.7606319e-06 -1.721176e-06 -0.0065404372 0 14528200 -0.0065404394 -0.0065404394 3.2328215e-07 9.3432289e-07 1.7358068e-06 -1.7002833e-06 -0.0065404394 0 14528300 -0.0065404415 -0.0065404415 3.1760267e-07 9.2110712e-07 1.7115839e-06 -1.679883e-06 -0.0065404415 0 14528400 -0.0065404437 -0.0065404437 3.1206526e-07 9.0821041e-07 1.6879448e-06 -1.6599594e-06 -0.0065404437 0 14528500 -0.0065404458 -0.0065404458 3.0666589e-07 8.9562316e-07 1.6648719e-06 -1.6404974e-06 -0.0065404458 0 14528600 -0.0065404479 -0.0065404479 3.0140064e-07 8.8333607e-07 1.6423482e-06 -1.6214823e-06 -0.0065404479 0 14528700 -0.00654045 -0.00654045 2.9626572e-07 8.7134018e-07 1.6203571e-06 -1.6029001e-06 -0.00654045 0 14528800 -0.006540452 -0.006540452 2.9125743e-07 8.5962681e-07 1.5988827e-06 -1.5847372e-06 -0.006540452 0 14528900 -0.0065404541 -0.0065404541 2.8637219e-07 8.4818759e-07 1.5779097e-06 -1.5669807e-06 -0.0065404541 0 14529000 -0.0065404561 -0.0065404561 2.8160651e-07 8.3701441e-07 1.5574232e-06 -1.5496181e-06 -0.0065404561 0 14529068 -0.0065404575 -0.0065404575 2.7843242e-07 8.295646e-07 1.5437629e-06 -1.5380303e-06 -0.0065404575 0 Loop time of 43.8044 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653994085468 -0.00654045749 -0.0065404575102 Force two-norm initial, final = 6.04059e-05 4.49494e-06 Force max component initial, final = 5.84492e-05 9.63237e-07 Final line search alpha, max atom move = 1 9.63237e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.537 | 39.537 | 39.537 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1666 | 1.1666 | 1.1666 | 0.0 | 2.66 Output | 0.044266 | 0.044266 | 0.044266 | 0.0 | 0.10 Modify | 0.092331 | 0.092331 | 0.092331 | 0.0 | 0.21 Other | | 2.964 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14529068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14529068 -0.0065360493 -0.0065360493 0.006285798 -0.0019923151 0.00024107919 0.02060863 -0.0065360493 0 14529100 -0.0065360724 -0.0065360724 6.905032e-05 -0.00069003599 -0.00032541461 0.0012226016 -0.0065360724 0 14529200 -0.0065360894 -0.0065360894 2.2911412e-06 8.0102091e-06 1.2965871e-05 -1.4102657e-05 -0.0065360894 0 14529300 -0.0065361055 -0.0065361055 2.2575412e-06 8.4935173e-06 1.2291935e-05 -1.4012829e-05 -0.0065361055 0 14529400 -0.0065361208 -0.0065361208 2.2246918e-06 8.2389221e-06 1.1915322e-05 -1.3480169e-05 -0.0065361208 0 14529500 -0.0065361355 -0.0065361355 2.19048e-06 7.9922345e-06 1.1554182e-05 -1.2974977e-05 -0.0065361355 0 14529600 -0.0065361494 -0.0065361494 2.1551417e-06 7.7545708e-06 1.1206614e-05 -1.249576e-05 -0.0065361494 0 14529700 -0.0065361628 -0.0065361628 2.1188905e-06 7.5255696e-06 1.087204e-05 -1.2040938e-05 -0.0065361628 0 14529800 -0.0065361756 -0.0065361756 2.0819183e-06 7.3048815e-06 1.0549912e-05 -1.1609038e-05 -0.0065361756 0 14529900 -0.0065361878 -0.0065361878 2.0443976e-06 7.0921725e-06 1.0239707e-05 -1.1198686e-05 -0.0065361878 0 14530000 -0.0065361995 -0.0065361995 2.0064829e-06 6.887123e-06 9.9409284e-06 -1.0808603e-05 -0.0065361995 0 14530100 -0.0065362108 -0.0065362108 1.9683122e-06 6.6894274e-06 9.6531017e-06 -1.0437593e-05 -0.0065362108 0 14530200 -0.0065362216 -0.0065362216 1.9300089e-06 6.4987934e-06 9.3757742e-06 -1.0084541e-05 -0.0065362216 0 14530300 -0.0065362319 -0.0065362319 1.891683e-06 6.3149411e-06 9.1085138e-06 -9.7484059e-06 -0.0065362319 0 14530400 -0.0065362419 -0.0065362419 1.8534321e-06 6.1376026e-06 8.8509084e-06 -9.4282148e-06 -0.0065362419 0 14530500 -0.0065362515 -0.0065362515 1.8153427e-06 5.9665216e-06 8.6025646e-06 -9.1230582e-06 -0.0065362515 0 14530600 -0.0065362608 -0.0065362608 1.7774912e-06 5.8014526e-06 8.3631064e-06 -8.8320853e-06 -0.0065362608 0 14530700 -0.0065362698 -0.0065362698 1.739945e-06 5.6421604e-06 8.132175e-06 -8.5545005e-06 -0.0065362698 0 14530800 -0.0065362784 -0.0065362784 1.7027629e-06 5.48842e-06 7.9094275e-06 -8.2895588e-06 -0.0065362784 0 14530900 -0.0065362868 -0.0065362868 1.6659964e-06 5.3400156e-06 7.6945361e-06 -8.0365626e-06 -0.0065362868 0 14531000 -0.0065362948 -0.0065362948 1.62969e-06 5.1967407e-06 7.4871875e-06 -7.7948582e-06 -0.0065362948 0 14531100 -0.0065363027 -0.0065363027 1.5938822e-06 5.0583973e-06 7.2870823e-06 -7.563833e-06 -0.0065363027 0 14531200 -0.0065363103 -0.0065363103 1.5586058e-06 4.9247955e-06 7.093934e-06 -7.3429123e-06 -0.0065363103 0 14531300 -0.0065363176 -0.0065363176 1.5238885e-06 4.7957537e-06 6.9074688e-06 -7.1315571e-06 -0.0065363176 0 14531400 -0.0065363248 -0.0065363248 1.4897535e-06 4.6710973e-06 6.7274245e-06 -6.9292613e-06 -0.0065363248 0 14531500 -0.0065363317 -0.0065363317 1.45622e-06 4.5506594e-06 6.5535503e-06 -6.7355496e-06 -0.0065363317 0 14531600 -0.0065363384 -0.0065363384 1.4233035e-06 4.4342797e-06 6.3856062e-06 -6.5499755e-06 -0.0065363384 0 14531700 -0.006536345 -0.006536345 1.3910159e-06 4.3218044e-06 6.2233625e-06 -6.3721193e-06 -0.006536345 0 14531800 -0.0065363514 -0.0065363514 1.3593664e-06 4.2130862e-06 6.0665992e-06 -6.2015863e-06 -0.0065363514 0 14531900 -0.0065363576 -0.0065363576 1.3283615e-06 4.1079838e-06 5.9151056e-06 -6.038005e-06 -0.0065363576 0 14532000 -0.0065363637 -0.0065363637 1.2980051e-06 4.0063615e-06 5.7686799e-06 -5.881026e-06 -0.0065363637 0 14532100 -0.0065363696 -0.0065363696 1.2682993e-06 3.9080891e-06 5.6271289e-06 -5.7303201e-06 -0.0065363696 0 14532200 -0.0065363754 -0.0065363754 1.239244e-06 3.8130418e-06 5.4902672e-06 -5.585577e-06 -0.0065363754 0 14532300 -0.006536381 -0.006536381 1.2108376e-06 3.7210998e-06 5.3579175e-06 -5.4465045e-06 -0.006536381 0 14532400 -0.0065363866 -0.0065363866 1.1830769e-06 3.6321481e-06 5.2299096e-06 -5.312827e-06 -0.0065363866 0 14532500 -0.006536392 -0.006536392 1.1559575e-06 3.5460763e-06 5.1060804e-06 -5.1842843e-06 -0.006536392 0 14532600 -0.0065363972 -0.0065363972 1.1294736e-06 3.4627783e-06 4.9862735e-06 -5.060631e-06 -0.0065363972 0 14532700 -0.0065364024 -0.0065364024 1.1036187e-06 3.3821524e-06 4.8703391e-06 -4.9416354e-06 -0.0065364024 0 14532800 -0.0065364075 -0.0065364075 1.0783853e-06 3.304101e-06 4.7581333e-06 -4.8270785e-06 -0.0065364075 0 14532900 -0.0065364125 -0.0065364125 1.053765e-06 3.2285301e-06 4.6495182e-06 -4.7167534e-06 -0.0065364125 0 14533000 -0.0065364173 -0.0065364173 1.0297488e-06 3.1553496e-06 4.5443613e-06 -4.6104644e-06 -0.0065364173 0 14533100 -0.0065364221 -0.0065364221 1.0063274e-06 3.084473e-06 4.4425357e-06 -4.5080267e-06 -0.0065364221 0 14533200 -0.0065364268 -0.0065364268 9.8349063e-07 3.0158171e-06 4.3439196e-06 -4.4092649e-06 -0.0065364268 0 14533300 -0.0065364314 -0.0065364314 9.612282e-07 2.949302e-06 4.248396e-06 -4.3140134e-06 -0.0065364314 0 14533400 -0.006536436 -0.006536436 9.3952942e-07 2.8848509e-06 4.1558524e-06 -4.2221151e-06 -0.006536436 0 14533500 -0.0065364404 -0.0065364404 9.1838333e-07 2.82239e-06 4.0661813e-06 -4.1334213e-06 -0.0065364404 0 14533600 -0.0065364448 -0.0065364448 8.9777878e-07 2.7618484e-06 3.9792789e-06 -4.047791e-06 -0.0065364448 0 14533700 -0.0065364491 -0.0065364491 8.777045e-07 2.703158e-06 3.8950459e-06 -3.9650904e-06 -0.0065364491 0 14533800 -0.0065364534 -0.0065364534 8.5814907e-07 2.6462532e-06 3.8133868e-06 -3.8851927e-06 -0.0065364534 0 14533900 -0.0065364575 -0.0065364575 8.3910107e-07 2.591071e-06 3.7342098e-06 -3.8079776e-06 -0.0065364575 0 14534000 -0.0065364616 -0.0065364616 8.2054899e-07 2.5375509e-06 3.6574268e-06 -3.7333307e-06 -0.0065364616 0 14534100 -0.0065364657 -0.0065364657 8.0248141e-07 2.4856346e-06 3.582953e-06 -3.6611434e-06 -0.0065364657 0 14534200 -0.0065364697 -0.0065364697 7.8488689e-07 2.4352661e-06 3.5107072e-06 -3.5913126e-06 -0.0065364697 0 14534300 -0.0065364736 -0.0065364736 7.6775407e-07 2.3863915e-06 3.440611e-06 -3.5237402e-06 -0.0065364736 0 14534400 -0.0065364775 -0.0065364775 7.5107171e-07 2.338959e-06 3.3725892e-06 -3.4583331e-06 -0.0065364775 0 14534500 -0.0065364813 -0.0065364813 7.3482862e-07 2.2929188e-06 3.3065695e-06 -3.3950025e-06 -0.0065364813 0 14534600 -0.0065364851 -0.0065364851 7.1901381e-07 2.2482229e-06 3.2424825e-06 -3.3336639e-06 -0.0065364851 0 14534700 -0.0065364889 -0.0065364889 7.0361637e-07 2.2048251e-06 3.1802611e-06 -3.2742371e-06 -0.0065364889 0 14534800 -0.0065364925 -0.0065364925 6.8862558e-07 2.162681e-06 3.1198412e-06 -3.2166455e-06 -0.0065364925 0 14534900 -0.0065364962 -0.0065364962 6.7403087e-07 2.1217479e-06 3.0611609e-06 -3.1608162e-06 -0.0065364962 0 14535000 -0.0065364998 -0.0065364998 6.5982185e-07 2.0819846e-06 3.0041606e-06 -3.1066797e-06 -0.0065364998 0 14535100 -0.0065365033 -0.0065365033 6.459883e-07 2.0433516e-06 2.9487832e-06 -3.0541699e-06 -0.0065365033 0 14535200 -0.0065365068 -0.0065365068 6.3252022e-07 2.0058106e-06 2.8949735e-06 -3.0032234e-06 -0.0065365068 0 14535300 -0.0065365103 -0.0065365103 6.1940779e-07 1.969325e-06 2.8426784e-06 -2.9537801e-06 -0.0065365103 0 14535400 -0.0065365137 -0.0065365137 6.0664137e-07 1.9338594e-06 2.7918471e-06 -2.9057824e-06 -0.0065365137 0 14535500 -0.0065365171 -0.0065365171 5.9421156e-07 1.8993798e-06 2.7424302e-06 -2.8591754e-06 -0.0065365171 0 14535600 -0.0065365205 -0.0065365205 5.8210912e-07 1.8658534e-06 2.6943806e-06 -2.8139067e-06 -0.0065365205 0 14535700 -0.0065365238 -0.0065365238 5.7032507e-07 1.8332487e-06 2.6476527e-06 -2.7699262e-06 -0.0065365238 0 14535800 -0.0065365271 -0.0065365271 5.5885058e-07 1.801535e-06 2.6022027e-06 -2.727186e-06 -0.0065365271 0 14535900 -0.0065365303 -0.0065365303 5.4767708e-07 1.7706833e-06 2.5579883e-06 -2.6856403e-06 -0.0065365303 0 14536000 -0.0065365335 -0.0065365335 5.3679617e-07 1.7406652e-06 2.5149688e-06 -2.6452455e-06 -0.0065365335 0 14536100 -0.0065365367 -0.0065365367 5.2619965e-07 1.7114535e-06 2.4731051e-06 -2.6059596e-06 -0.0065365367 0 14536200 -0.0065365398 -0.0065365398 5.1587958e-07 1.6830219e-06 2.4323593e-06 -2.5677425e-06 -0.0065365398 0 14536300 -0.006536543 -0.006536543 5.0582815e-07 1.6553453e-06 2.3926952e-06 -2.530556e-06 -0.006536543 0 14536400 -0.0065365461 -0.0065365461 4.960378e-07 1.6283991e-06 2.3540777e-06 -2.4943634e-06 -0.0065365461 0 14536500 -0.0065365491 -0.0065365491 4.8650115e-07 1.60216e-06 2.316473e-06 -2.4591295e-06 -0.0065365491 0 14536600 -0.0065365521 -0.0065365521 4.7721101e-07 1.5766052e-06 2.2798485e-06 -2.4248207e-06 -0.0065365521 0 14536700 -0.0065365551 -0.0065365551 4.681604e-07 1.551713e-06 2.2441728e-06 -2.3914046e-06 -0.0065365551 0 14536800 -0.0065365581 -0.0065365581 4.593425e-07 1.5274623e-06 2.2094157e-06 -2.3588505e-06 -0.0065365581 0 14536900 -0.0065365611 -0.0065365611 4.5075072e-07 1.5038326e-06 2.175548e-06 -2.3271285e-06 -0.0065365611 0 14537000 -0.006536564 -0.006536564 4.423786e-07 1.4808046e-06 2.1425416e-06 -2.2962103e-06 -0.006536564 0 14537100 -0.0065365669 -0.0065365669 4.3421989e-07 1.4583592e-06 2.1103692e-06 -2.2660687e-06 -0.0065365669 0 14537200 -0.0065365698 -0.0065365698 4.2626851e-07 1.4364782e-06 2.0790048e-06 -2.2366774e-06 -0.0065365698 0 14537300 -0.0065365726 -0.0065365726 4.1851857e-07 1.415144e-06 2.0484231e-06 -2.2080114e-06 -0.0065365726 0 14537400 -0.0065365754 -0.0065365754 4.109643e-07 1.3943396e-06 2.0185997e-06 -2.1800465e-06 -0.0065365754 0 14537500 -0.0065365782 -0.0065365782 4.0360013e-07 1.3740488e-06 1.9895112e-06 -2.1527596e-06 -0.0065365782 0 14537600 -0.006536581 -0.006536581 3.9642065e-07 1.3542555e-06 1.9611348e-06 -2.1261284e-06 -0.006536581 0 14537700 -0.0065365838 -0.0065365838 3.8942059e-07 1.3349446e-06 1.9334487e-06 -2.1001315e-06 -0.0065365838 0 14537800 -0.0065365865 -0.0065365865 3.8259484e-07 1.3161014e-06 1.9064316e-06 -2.0747485e-06 -0.0065365865 0 14537900 -0.0065365892 -0.0065365892 3.7593845e-07 1.2977115e-06 1.8800634e-06 -2.0499595e-06 -0.0065365892 0 14538000 -0.0065365919 -0.0065365919 3.6944659e-07 1.2797614e-06 1.8543241e-06 -2.0257457e-06 -0.0065365919 0 14538100 -0.0065365945 -0.0065365945 3.6311459e-07 1.2622376e-06 1.8291949e-06 -2.0020887e-06 -0.0065365945 0 14538200 -0.0065365972 -0.0065365972 3.5693792e-07 1.2451274e-06 1.8046574e-06 -1.978971e-06 -0.0065365972 0 14538300 -0.0065365998 -0.0065365998 3.5091216e-07 1.2284184e-06 1.7806938e-06 -1.9563757e-06 -0.0065365998 0 14538400 -0.0065366024 -0.0065366024 3.4503305e-07 1.2120987e-06 1.757287e-06 -1.9342865e-06 -0.0065366024 0 14538500 -0.006536605 -0.006536605 3.3929644e-07 1.1961567e-06 1.7344205e-06 -1.9126879e-06 -0.006536605 0 14538600 -0.0065366076 -0.0065366076 3.336983e-07 1.1805812e-06 1.7120783e-06 -1.8915646e-06 -0.0065366076 0 14538700 -0.0065366101 -0.0065366101 3.2823473e-07 1.1653615e-06 1.690245e-06 -1.8709023e-06 -0.0065366101 0 14538800 -0.0065366127 -0.0065366127 3.2290195e-07 1.1504872e-06 1.6689056e-06 -1.8506869e-06 -0.0065366127 0 14538900 -0.0065366152 -0.0065366152 3.1769627e-07 1.1359481e-06 1.6480458e-06 -1.830905e-06 -0.0065366152 0 14539000 -0.0065366177 -0.0065366177 3.1261414e-07 1.1217345e-06 1.6276515e-06 -1.8115436e-06 -0.0065366177 0 14539068 -0.0065366194 -0.0065366194 3.0922709e-07 1.1122504e-06 1.6140425e-06 -1.7986116e-06 -0.0065366194 0 Loop time of 43.777 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065360492911 -0.00653661933261 -0.00653661935735 Force two-norm initial, final = 5.64312e-05 4.97405e-06 Force max component initial, final = 5.4545e-05 1.07098e-06 Final line search alpha, max atom move = 1 1.07098e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.024 | 39.024 | 39.024 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2245 | 1.2245 | 1.2245 | 0.0 | 2.80 Output | 0.003464 | 0.003464 | 0.003464 | 0.0 | 0.01 Modify | 0.03124 | 0.03124 | 0.03124 | 0.0 | 0.07 Other | | 3.494 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14539068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14539068 -0.0065333699 -0.0065333699 0.0046827415 -0.0025200364 0.00020239446 0.016365866 -0.0065333699 0 14539100 -0.0065333857 -0.0065333857 5.2537273e-05 -0.00062809684 -0.00020328189 0.00098899056 -0.0065333857 0 14539200 -0.0065333991 -0.0065333991 2.3204817e-06 8.0185079e-06 1.0950572e-05 -1.2007634e-05 -0.0065333991 0 14539300 -0.0065334119 -0.0065334119 2.2754552e-06 8.5307922e-06 1.0234758e-05 -1.1939184e-05 -0.0065334119 0 14539400 -0.0065334241 -0.0065334241 2.2319477e-06 8.2809487e-06 9.9298038e-06 -1.1514909e-05 -0.0065334241 0 14539500 -0.0065334358 -0.0065334358 2.18821e-06 8.0386351e-06 9.6375893e-06 -1.1111594e-05 -0.0065334358 0 14539600 -0.006533447 -0.006533447 2.1443776e-06 7.8051429e-06 9.3561387e-06 -1.0728149e-05 -0.006533447 0 14539700 -0.0065334577 -0.0065334577 2.1005724e-06 7.5801182e-06 9.0850031e-06 -1.0363404e-05 -0.0065334577 0 14539800 -0.0065334681 -0.0065334681 2.0569022e-06 7.3632191e-06 8.8237581e-06 -1.0016271e-05 -0.0065334681 0 14539900 -0.0065334781 -0.0065334781 2.0134624e-06 7.1541182e-06 8.5719985e-06 -9.6857296e-06 -0.0065334781 0 14540000 -0.0065334876 -0.0065334876 1.970337e-06 6.9525029e-06 8.3293376e-06 -9.3708293e-06 -0.0065334876 0 14540100 -0.0065334969 -0.0065334969 1.9276e-06 6.7580741e-06 8.0954058e-06 -9.0706799e-06 -0.0065334969 0 14540200 -0.0065335058 -0.0065335058 1.8853157e-06 6.5705458e-06 7.8698503e-06 -8.7844491e-06 -0.0065335058 0 14540300 -0.0065335144 -0.0065335144 1.8435401e-06 6.3896444e-06 7.6523338e-06 -8.511358e-06 -0.0065335144 0 14540400 -0.0065335228 -0.0065335228 1.8023215e-06 6.215108e-06 7.442534e-06 -8.2506774e-06 -0.0065335228 0 14540500 -0.0065335308 -0.0065335308 1.7617015e-06 6.046686e-06 7.2401428e-06 -8.0017242e-06 -0.0065335308 0 14540600 -0.0065335386 -0.0065335386 1.7217153e-06 5.8841387e-06 7.0448655e-06 -7.7638583e-06 -0.0065335386 0 14540700 -0.0065335462 -0.0065335462 1.6823924e-06 5.7272364e-06 6.8564204e-06 -7.5364797e-06 -0.0065335462 0 14540800 -0.0065335535 -0.0065335535 1.6437573e-06 5.5757593e-06 6.674538e-06 -7.3190255e-06 -0.0065335535 0 14540900 -0.0065335607 -0.0065335607 1.6058299e-06 5.4294967e-06 6.4989604e-06 -7.1109674e-06 -0.0065335607 0 14541000 -0.0065335676 -0.0065335676 1.5686261e-06 5.2882471e-06 6.3294408e-06 -6.9118095e-06 -0.0065335676 0 14541100 -0.0065335744 -0.0065335744 1.5321581e-06 5.1518173e-06 6.165743e-06 -6.721086e-06 -0.0065335744 0 14541200 -0.0065335809 -0.0065335809 1.4964345e-06 5.020022e-06 6.0076408e-06 -6.5383592e-06 -0.0065335809 0 14541300 -0.0065335873 -0.0065335873 1.4614614e-06 4.892684e-06 5.8549179e-06 -6.3632176e-06 -0.0065335873 0 14541400 -0.0065335935 -0.0065335935 1.4272419e-06 4.7696332e-06 5.7073667e-06 -6.1952741e-06 -0.0065335935 0 14541500 -0.0065335996 -0.0065335996 1.3937769e-06 4.6507066e-06 5.5647887e-06 -6.0341645e-06 -0.0065335996 0 14541600 -0.0065336056 -0.0065336056 1.3610653e-06 4.535748e-06 5.4269936e-06 -5.8795458e-06 -0.0065336056 0 14541700 -0.0065336114 -0.0065336114 1.3291038e-06 4.4246076e-06 5.2937991e-06 -5.7310952e-06 -0.0065336114 0 14541800 -0.006533617 -0.006533617 1.2978879e-06 4.3171416e-06 5.1650305e-06 -5.5885082e-06 -0.006533617 0 14541900 -0.0065336226 -0.0065336226 1.2674115e-06 4.2132122e-06 5.0405203e-06 -5.4514981e-06 -0.0065336226 0 14542000 -0.006533628 -0.006533628 1.237667e-06 4.1126874e-06 4.9201079e-06 -5.3197942e-06 -0.006533628 0 14542100 -0.0065336333 -0.0065336333 1.2086461e-06 4.0154401e-06 4.8036395e-06 -5.1931413e-06 -0.0065336333 0 14542200 -0.0065336385 -0.0065336385 1.1803394e-06 3.9213489e-06 4.6909675e-06 -5.0712983e-06 -0.0065336385 0 14542300 -0.0065336436 -0.0065336436 1.1527364e-06 3.8302967e-06 4.5819502e-06 -4.9540377e-06 -0.0065336436 0 14542400 -0.0065336486 -0.0065336486 1.1258264e-06 3.7421717e-06 4.4764518e-06 -4.8411444e-06 -0.0065336486 0 14542500 -0.0065336536 -0.0065336536 1.0995977e-06 3.6568662e-06 4.3743422e-06 -4.7324153e-06 -0.0065336536 0 14542600 -0.0065336584 -0.0065336584 1.0740384e-06 3.5742769e-06 4.2754962e-06 -4.6276581e-06 -0.0065336584 0 14542700 -0.0065336631 -0.0065336631 1.0491359e-06 3.4943047e-06 4.179794e-06 -4.526691e-06 -0.0065336631 0 14542800 -0.0065336678 -0.0065336678 1.0248775e-06 3.4168542e-06 4.0871203e-06 -4.4293419e-06 -0.0065336678 0 14542900 -0.0065336724 -0.0065336724 1.0012503e-06 3.3418342e-06 3.9973646e-06 -4.335448e-06 -0.0065336724 0 14543000 -0.0065336769 -0.0065336769 9.7824093e-07 3.2691567e-06 3.9104209e-06 -4.2448548e-06 -0.0065336769 0 14543100 -0.0065336813 -0.0065336813 9.5583613e-07 3.1987374e-06 3.8261873e-06 -4.1574163e-06 -0.0065336813 0 14543200 -0.0065336857 -0.0065336857 9.3402246e-07 3.1304951e-06 3.7445658e-06 -4.0729936e-06 -0.0065336857 0 14543300 -0.00653369 -0.00653369 9.1278645e-07 3.0643521e-06 3.6654626e-06 -3.9914554e-06 -0.00653369 0 14543400 -0.0065336942 -0.0065336942 8.9211466e-07 3.0002335e-06 3.5887874e-06 -3.9126769e-06 -0.0065336942 0 14543500 -0.0065336984 -0.0065336984 8.7199367e-07 2.9380673e-06 3.5144534e-06 -3.8365396e-06 -0.0065336984 0 14543600 -0.0065337025 -0.0065337025 8.5241012e-07 2.8777844e-06 3.4423773e-06 -3.7629312e-06 -0.0065337025 0 14543700 -0.0065337066 -0.0065337066 8.3335079e-07 2.8193183e-06 3.372479e-06 -3.6917449e-06 -0.0065337066 0 14543800 -0.0065337106 -0.0065337106 8.1480255e-07 2.7626052e-06 3.3046816e-06 -3.6228791e-06 -0.0065337106 0 14543900 -0.0065337146 -0.0065337146 7.9675243e-07 2.7075835e-06 3.2389112e-06 -3.5562374e-06 -0.0065337146 0 14544000 -0.0065337185 -0.0065337185 7.7918762e-07 2.6541944e-06 3.1750966e-06 -3.4917281e-06 -0.0065337185 0 14544100 -0.0065337224 -0.0065337224 7.6209548e-07 2.6023808e-06 3.1131694e-06 -3.4292637e-06 -0.0065337224 0 14544200 -0.0065337262 -0.0065337262 7.4546359e-07 2.5520882e-06 3.0530639e-06 -3.3687613e-06 -0.0065337262 0 14544300 -0.0065337299 -0.0065337299 7.2927971e-07 2.503264e-06 2.994717e-06 -3.3101418e-06 -0.0065337299 0 14544400 -0.0065337337 -0.0065337337 7.1353184e-07 2.4558576e-06 2.9380677e-06 -3.2533298e-06 -0.0065337337 0 14544500 -0.0065337373 -0.0065337373 6.9820819e-07 2.4098204e-06 2.8830577e-06 -3.1982535e-06 -0.0065337373 0 14544600 -0.006533741 -0.006533741 6.8329719e-07 2.3651055e-06 2.8296306e-06 -3.1448445e-06 -0.006533741 0 14544700 -0.0065337446 -0.0065337446 6.6878755e-07 2.3216679e-06 2.7777323e-06 -3.0930376e-06 -0.0065337446 0 14544800 -0.0065337481 -0.0065337481 6.5466815e-07 2.2794643e-06 2.7273108e-06 -3.0427706e-06 -0.0065337481 0 14544900 -0.0065337517 -0.0065337517 6.4092817e-07 2.2384528e-06 2.6783158e-06 -2.9939841e-06 -0.0065337517 0 14545000 -0.0065337551 -0.0065337551 6.2755702e-07 2.1985933e-06 2.6306993e-06 -2.9466215e-06 -0.0065337551 0 14545100 -0.0065337586 -0.0065337586 6.1454433e-07 2.159847e-06 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-0.0065338649 0 14548800 -0.0065338675 -0.0065338675 3.1121921e-07 1.2564453e-06 1.5056551e-06 -1.8284427e-06 -0.0065338675 0 14548900 -0.00653387 -0.00653387 3.0632299e-07 1.2415462e-06 1.4878668e-06 -1.8104441e-06 -0.00653387 0 14549000 -0.0065338726 -0.0065338726 3.0154186e-07 1.2269719e-06 1.4704662e-06 -1.7928125e-06 -0.0065338726 0 14549068 -0.0065338743 -0.0065338743 2.9835479e-07 1.2172421e-06 1.4588494e-06 -1.7810271e-06 -0.0065338743 0 Loop time of 43.8362 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653336992372 -0.0065338742512 -0.00653387427639 Force two-norm initial, final = 4.54368e-05 5.01882e-06 Force max component initial, final = 4.33353e-05 1.03749e-06 Final line search alpha, max atom move = 1 1.03749e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89734 | 0.89734 | 0.89734 | 0.0 | 2.05 Output | 0.044185 | 0.044185 | 0.044185 | 0.0 | 0.10 Modify | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.07 Other | | 3.319 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14549068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14549068 -0.0065308816 -0.0065308816 0.0043856448 -0.0014775089 0.00023970005 0.014394743 -0.0065308816 0 14549100 -0.0065308936 -0.0065308936 4.9115638e-05 -0.00048428784 -0.00021827963 0.00084991438 -0.0065308936 0 14549200 -0.0065309039 -0.0065309039 2.1961564e-06 7.5904751e-06 8.7855887e-06 -9.7875947e-06 -0.0065309039 0 14549300 -0.0065309137 -0.0065309137 2.1474708e-06 7.8829847e-06 8.3294913e-06 -9.7700638e-06 -0.0065309137 0 14549400 -0.0065309232 -0.0065309232 2.1006897e-06 7.6599075e-06 8.0916814e-06 -9.4495198e-06 -0.0065309232 0 14549500 -0.0065309323 -0.0065309323 2.0543859e-06 7.4438078e-06 7.8633248e-06 -9.1439748e-06 -0.0065309323 0 14549600 -0.0065309412 -0.0065309412 2.0086223e-06 7.2354234e-06 7.6431447e-06 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-0.0065313133 0 14558800 -0.0065313158 -0.0065313158 2.9504885e-07 1.2731014e-06 1.3487025e-06 -1.7366574e-06 -0.0065313158 0 14558900 -0.0065313183 -0.0065313183 2.9055278e-07 1.2588822e-06 1.3336862e-06 -1.72091e-06 -0.0065313183 0 14559000 -0.0065313208 -0.0065313208 2.861601e-07 1.2449634e-06 1.318987e-06 -1.7054701e-06 -0.0065313208 0 14559068 -0.0065313225 -0.0065313225 2.8323065e-07 1.2356661e-06 1.309168e-06 -1.6951422e-06 -0.0065313225 0 Loop time of 43.6566 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653088163964 -0.00653132245572 -0.00653132248044 Force two-norm initial, final = 3.97222e-05 4.97166e-06 Force max component initial, final = 3.81295e-05 9.84875e-07 Final line search alpha, max atom move = 1 9.84875e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.235 | 39.235 | 39.235 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3029 | 1.3029 | 1.3029 | 0.0 | 2.98 Output | 0.023893 | 0.023893 | 0.023893 | 0.0 | 0.05 Modify | 0.051615 | 0.051615 | 0.051615 | 0.0 | 0.12 Other | | 3.044 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14559068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14559068 -0.0065292567 -0.0065292567 0.0030628094 -0.001424594 0.00018551376 0.010427508 -0.0065292567 0 14559100 -0.0065292636 -0.0065292636 3.4816476e-05 -0.00038218618 -0.00013696137 0.00062359697 -0.0065292636 0 14559200 -0.0065292707 -0.0065292707 1.8837005e-06 6.2040439e-06 6.6455151e-06 -7.1984574e-06 -0.0065292707 0 14559300 -0.0065292775 -0.0065292775 1.8384011e-06 6.4739304e-06 6.2494903e-06 -7.2082173e-06 -0.0065292775 0 14559400 -0.0065292841 -0.0065292841 1.7949682e-06 6.2995817e-06 6.0795982e-06 -6.9942751e-06 -0.0065292841 0 14559500 -0.0065292905 -0.0065292905 1.7523749e-06 6.1303679e-06 5.9164442e-06 -6.7896874e-06 -0.0065292905 0 14559600 -0.0065292967 -0.0065292967 1.710634e-06 5.9670109e-06 5.7589338e-06 -6.5940426e-06 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1.8770123e-06 1.81268e-06 -2.225678e-06 -0.0065295093 0 14565200 -0.0065295121 -0.0065295121 4.7852039e-07 1.8481035e-06 1.7847687e-06 -2.197311e-06 -0.0065295121 0 14565300 -0.0065295148 -0.0065295148 4.692858e-07 1.8199501e-06 1.7575866e-06 -2.1696793e-06 -0.0065295148 0 14565400 -0.0065295176 -0.0065295176 4.6029365e-07 1.7925282e-06 1.7311104e-06 -2.1427576e-06 -0.0065295176 0 14565500 -0.0065295203 -0.0065295203 4.515368e-07 1.7658143e-06 1.7053176e-06 -2.1165215e-06 -0.0065295203 0 14565600 -0.006529523 -0.006529523 4.4300838e-07 1.7397861e-06 1.6801866e-06 -2.0909475e-06 -0.006529523 0 14565700 -0.0065295257 -0.0065295257 4.3470165e-07 1.7144219e-06 1.6556964e-06 -2.0660133e-06 -0.0065295257 0 14565800 -0.0065295284 -0.0065295284 4.2661011e-07 1.6897007e-06 1.631827e-06 -2.0416973e-06 -0.0065295284 0 14565900 -0.006529531 -0.006529531 4.1872746e-07 1.6656025e-06 1.6085588e-06 -2.0179788e-06 -0.006529531 0 14566000 -0.0065295337 -0.0065295337 4.1104758e-07 1.6421076e-06 1.5858731e-06 -1.994838e-06 -0.0065295337 0 14566100 -0.0065295363 -0.0065295363 4.0356453e-07 1.6191975e-06 1.5637517e-06 -1.9722556e-06 -0.0065295363 0 14566200 -0.0065295389 -0.0065295389 3.9627254e-07 1.5968539e-06 1.5421772e-06 -1.9502135e-06 -0.0065295389 0 14566300 -0.0065295415 -0.0065295415 3.8916603e-07 1.5750593e-06 1.5211327e-06 -1.9286939e-06 -0.0065295415 0 14566400 -0.0065295441 -0.0065295441 3.8223958e-07 1.5537968e-06 1.5006018e-06 -1.9076799e-06 -0.0065295441 0 14566500 -0.0065295466 -0.0065295466 3.7548795e-07 1.5330502e-06 1.4805689e-06 -1.8871553e-06 -0.0065295466 0 14566600 -0.0065295492 -0.0065295492 3.6890605e-07 1.5128037e-06 1.4610188e-06 -1.8671043e-06 -0.0065295492 0 14566700 -0.0065295517 -0.0065295517 3.6248894e-07 1.4930421e-06 1.4419367e-06 -1.8475119e-06 -0.0065295517 0 14566800 -0.0065295542 -0.0065295542 3.5623183e-07 1.4737506e-06 1.4233085e-06 -1.8283636e-06 -0.0065295542 0 14566900 -0.0065295567 -0.0065295567 3.5013009e-07 1.4549152e-06 1.4051205e-06 -1.8096454e-06 -0.0065295567 0 14567000 -0.0065295592 -0.0065295592 3.4417923e-07 1.436522e-06 1.3873595e-06 -1.7913439e-06 -0.0065295592 0 14567100 -0.0065295617 -0.0065295617 3.3837486e-07 1.418558e-06 1.3700127e-06 -1.7734461e-06 -0.0065295617 0 14567200 -0.0065295641 -0.0065295641 3.3271279e-07 1.4010101e-06 1.3530678e-06 -1.7559396e-06 -0.0065295641 0 14567300 -0.0065295666 -0.0065295666 3.2718892e-07 1.3838663e-06 1.3365129e-06 -1.7388124e-06 -0.0065295666 0 14567400 -0.006529569 -0.006529569 3.2179926e-07 1.3671144e-06 1.3203363e-06 -1.7220529e-06 -0.006529569 0 14567500 -0.0065295714 -0.0065295714 3.1653999e-07 1.3507429e-06 1.304527e-06 -1.70565e-06 -0.0065295714 0 14567600 -0.0065295738 -0.0065295738 3.1140735e-07 1.3347407e-06 1.2890743e-06 -1.6895929e-06 -0.0065295738 0 14567700 -0.0065295762 -0.0065295762 3.0639775e-07 1.319097e-06 1.2739676e-06 -1.6738714e-06 -0.0065295762 0 14567800 -0.0065295786 -0.0065295786 3.0150769e-07 1.3038014e-06 1.259197e-06 -1.6584754e-06 -0.0065295786 0 14567900 -0.006529581 -0.006529581 2.9673376e-07 1.2888437e-06 1.2447528e-06 -1.6433952e-06 -0.006529581 0 14568000 -0.0065295833 -0.0065295833 2.9207267e-07 1.2742144e-06 1.2306254e-06 -1.6286218e-06 -0.0065295833 0 14568100 -0.0065295857 -0.0065295857 2.8752124e-07 1.2599038e-06 1.2168059e-06 -1.614146e-06 -0.0065295857 0 14568200 -0.006529588 -0.006529588 2.8307638e-07 1.245903e-06 1.2032854e-06 -1.5999592e-06 -0.006529588 0 14568300 -0.0065295903 -0.0065295903 2.7873508e-07 1.2322031e-06 1.1900554e-06 -1.5860532e-06 -0.0065295903 0 14568400 -0.0065295926 -0.0065295926 2.7449445e-07 1.2187955e-06 1.1771077e-06 -1.5724198e-06 -0.0065295926 0 14568500 -0.0065295949 -0.0065295949 2.7035166e-07 1.2056721e-06 1.1644343e-06 -1.5590514e-06 -0.0065295949 0 14568600 -0.0065295972 -0.0065295972 2.6630401e-07 1.1928248e-06 1.1520276e-06 -1.5459403e-06 -0.0065295972 0 14568700 -0.0065295995 -0.0065295995 2.6234881e-07 1.1802459e-06 1.13988e-06 -1.5330794e-06 -0.0065295995 0 14568800 -0.0065296018 -0.0065296018 2.5848353e-07 1.167928e-06 1.1279843e-06 -1.5204617e-06 -0.0065296018 0 14568900 -0.006529604 -0.006529604 2.5470567e-07 1.1558637e-06 1.1163337e-06 -1.5080804e-06 -0.006529604 0 14569000 -0.0065296063 -0.0065296063 2.5101282e-07 1.1440462e-06 1.1049212e-06 -1.495929e-06 -0.0065296063 0 14569068 -0.0065296078 -0.0065296078 2.4854905e-07 1.1361478e-06 1.0972935e-06 -1.4877941e-06 -0.0065296078 0 Loop time of 43.7845 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652925673565 -0.00652960774698 -0.00652960776926 Force two-norm initial, final = 2.91823e-05 4.72044e-06 Force max component initial, final = 2.76301e-05 8.84155e-07 Final line search alpha, max atom move = 1 8.84155e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.112 | 39.112 | 39.112 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82829 | 0.82829 | 0.82829 | 0.0 | 1.89 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.26 Other | | 3.708 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14569068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14569068 -0.0065281017 -0.0065281017 0.0022557691 -0.00071197087 0.00026519596 0.0072140823 -0.0065281017 0 14569100 -0.0065281053 -0.0065281053 2.5621749e-05 -0.00024656057 -9.8862276e-05 0.0004222881 -0.0065281053 0 14569200 -0.0065281099 -0.0065281099 1.4624866e-06 4.6629861e-06 4.6303294e-06 -4.9058555e-06 -0.0065281099 0 14569300 -0.0065281144 -0.0065281144 1.4260461e-06 4.816759e-06 4.3907535e-06 -4.9293742e-06 -0.0065281144 0 14569400 -0.0065281188 -0.0065281188 1.3911272e-06 4.6951962e-06 4.2790055e-06 -4.8008202e-06 -0.0065281188 0 14569500 -0.006528123 -0.006528123 1.3570639e-06 4.5771349e-06 4.1714885e-06 -4.6774318e-06 -0.006528123 0 14569600 -0.0065281272 -0.0065281272 1.3238454e-06 4.4630038e-06 4.0675445e-06 -4.559012e-06 -0.0065281272 0 14569700 -0.0065281313 -0.0065281313 1.2914605e-06 4.3526585e-06 3.96704e-06 -4.4453171e-06 -0.0065281313 0 14569800 -0.0065281353 -0.0065281353 1.2598965e-06 4.2459585e-06 3.869848e-06 -4.3361169e-06 -0.0065281353 0 14569900 -0.0065281393 -0.0065281393 1.2291405e-06 4.1427695e-06 3.7758468e-06 -4.2311946e-06 -0.0065281393 0 14570000 -0.0065281431 -0.0065281431 1.1991787e-06 4.042962e-06 3.6849193e-06 -4.130345e-06 -0.0065281431 0 14570100 -0.0065281469 -0.0065281469 1.1699968e-06 3.9464118e-06 3.5969531e-06 -4.0333747e-06 -0.0065281469 0 14570200 -0.0065281506 -0.0065281506 1.1415799e-06 3.8529999e-06 3.5118403e-06 -3.9401005e-06 -0.0065281506 0 14570300 -0.0065281543 -0.0065281543 1.1139131e-06 3.7626116e-06 3.4294771e-06 -3.8503495e-06 -0.0065281543 0 14570400 -0.0065281579 -0.0065281579 1.0869809e-06 3.6751369e-06 3.3497639e-06 -3.7639581e-06 -0.0065281579 0 14570500 -0.0065281614 -0.0065281614 1.0607678e-06 3.5904702e-06 3.2726047e-06 -3.6807716e-06 -0.0065281614 0 14570600 -0.0065281649 -0.0065281649 1.035258e-06 3.5085098e-06 3.1979075e-06 -3.6006434e-06 -0.0065281649 0 14570700 -0.0065281683 -0.0065281683 1.0104358e-06 3.4291583e-06 3.1255839e-06 -3.5234347e-06 -0.0065281683 0 14570800 -0.0065281717 -0.0065281717 9.8628542e-07 3.3523216e-06 3.0555487e-06 -3.4490141e-06 -0.0065281717 0 14570900 -0.006528175 -0.006528175 9.6279096e-07 3.2779098e-06 2.9877202e-06 -3.3772571e-06 -0.006528175 0 14571000 -0.0065281783 -0.0065281783 9.3993672e-07 3.205836e-06 2.9220197e-06 -3.3080455e-06 -0.0065281783 0 14571100 -0.0065281815 -0.0065281815 9.1770705e-07 3.136017e-06 2.8583715e-06 -3.2412674e-06 -0.0065281815 0 14571200 -0.0065281847 -0.0065281847 8.960864e-07 3.0683727e-06 2.7967029e-06 -3.1768164e-06 -0.0065281847 0 14571300 -0.0065281878 -0.0065281878 8.7505939e-07 3.002826e-06 2.736944e-06 -3.1145918e-06 -0.0065281878 0 14571400 -0.006528191 -0.006528191 8.5461084e-07 2.9393028e-06 2.6790275e-06 -3.0544978e-06 -0.006528191 0 14571500 -0.006528194 -0.006528194 8.3472572e-07 2.8777318e-06 2.6228886e-06 -2.9964433e-06 -0.006528194 0 14571600 -0.0065281971 -0.0065281971 8.1538923e-07 2.8180445e-06 2.5684651e-06 -2.9403419e-06 -0.0065281971 0 14571700 -0.0065282001 -0.0065282001 7.9658683e-07 2.7601749e-06 2.5156971e-06 -2.8861115e-06 -0.0065282001 0 14571800 -0.0065282031 -0.0065282031 7.7830418e-07 2.7040595e-06 2.4645269e-06 -2.8336738e-06 -0.0065282031 0 14571900 -0.006528206 -0.006528206 7.605272e-07 2.6496374e-06 2.4148989e-06 -2.7829547e-06 -0.006528206 0 14572000 -0.0065282089 -0.0065282089 7.4324212e-07 2.5968497e-06 2.3667598e-06 -2.7338832e-06 -0.0065282089 0 14572100 -0.0065282118 -0.0065282118 7.2643537e-07 2.5456399e-06 2.3200583e-06 -2.6863921e-06 -0.0065282118 0 14572200 -0.0065282147 -0.0065282147 7.1009371e-07 2.4959536e-06 2.2747447e-06 -2.6404172e-06 -0.0065282147 0 14572300 -0.0065282175 -0.0065282175 6.9420415e-07 2.4477384e-06 2.2307715e-06 -2.5958974e-06 -0.0065282175 0 14572400 -0.0065282203 -0.0065282203 6.7875402e-07 2.4009438e-06 2.1880928e-06 -2.5527745e-06 -0.0065282203 0 14572500 -0.0065282231 -0.0065282231 6.6373089e-07 2.3555213e-06 2.1466644e-06 -2.510993e-06 -0.0065282231 0 14572600 -0.0065282258 -0.0065282258 6.4912265e-07 2.3114242e-06 2.1064438e-06 -2.4705e-06 -0.0065282258 0 14572700 -0.0065282286 -0.0065282286 6.3491748e-07 2.2686073e-06 2.06739e-06 -2.4312449e-06 -0.0065282286 0 14572800 -0.0065282313 -0.0065282313 6.2110381e-07 2.2270275e-06 2.0294636e-06 -2.3931796e-06 -0.0065282313 0 14572900 -0.0065282339 -0.0065282339 6.0767042e-07 2.1866428e-06 1.9926266e-06 -2.3562581e-06 -0.0065282339 0 14573000 -0.0065282366 -0.0065282366 5.9460629e-07 2.147413e-06 1.9568424e-06 -2.3204365e-06 -0.0065282366 0 14573100 -0.0065282392 -0.0065282392 5.8190076e-07 2.1092995e-06 1.9220756e-06 -2.2856729e-06 -0.0065282392 0 14573200 -0.0065282419 -0.0065282419 5.6954341e-07 2.0722649e-06 1.8882924e-06 -2.251927e-06 -0.0065282419 0 14573300 -0.0065282445 -0.0065282445 5.5752409e-07 2.0362731e-06 1.8554599e-06 -2.2191608e-06 -0.0065282445 0 14573400 -0.006528247 -0.006528247 5.4583294e-07 2.0012896e-06 1.8235466e-06 -2.1873374e-06 -0.006528247 0 14573500 -0.0065282496 -0.0065282496 5.3446036e-07 1.967281e-06 1.7925221e-06 -2.156422e-06 -0.0065282496 0 14573600 -0.0065282521 -0.0065282521 5.2339701e-07 1.9342149e-06 1.7623571e-06 -2.126381e-06 -0.0065282521 0 14573700 -0.0065282547 -0.0065282547 5.1263381e-07 1.9020605e-06 1.7330233e-06 -2.0971824e-06 -0.0065282547 0 14573800 -0.0065282572 -0.0065282572 5.0216193e-07 1.8707877e-06 1.7044935e-06 -2.0687954e-06 -0.0065282572 0 14573900 -0.0065282597 -0.0065282597 4.9197282e-07 1.8403678e-06 1.6767414e-06 -2.0411907e-06 -0.0065282597 0 14574000 -0.0065282621 -0.0065282621 4.8205812e-07 1.810773e-06 1.6497416e-06 -2.0143402e-06 -0.0065282621 0 14574100 -0.0065282646 -0.0065282646 4.7240972e-07 1.7819763e-06 1.6234698e-06 -1.988217e-06 -0.0065282646 0 14574200 -0.006528267 -0.006528267 4.630198e-07 1.7539521e-06 1.5979024e-06 -1.9627951e-06 -0.006528267 0 14574300 -0.0065282695 -0.0065282695 4.538807e-07 1.7266753e-06 1.5730167e-06 -1.9380499e-06 -0.0065282695 0 14574400 -0.0065282719 -0.0065282719 4.4498502e-07 1.7001219e-06 1.5487908e-06 -1.9139576e-06 -0.0065282719 0 14574500 -0.0065282743 -0.0065282743 4.3632556e-07 1.6742688e-06 1.5252035e-06 -1.8904956e-06 -0.0065282743 0 14574600 -0.0065282767 -0.0065282767 4.2789534e-07 1.6490934e-06 1.5022344e-06 -1.8676418e-06 -0.0065282767 0 14574700 -0.006528279 -0.006528279 4.196876e-07 1.6245743e-06 1.479864e-06 -1.8453755e-06 -0.006528279 0 14574800 -0.0065282814 -0.0065282814 4.1169574e-07 1.6006906e-06 1.4580731e-06 -1.8236765e-06 -0.0065282814 0 14574900 -0.0065282837 -0.0065282837 4.0391341e-07 1.5774222e-06 1.4368436e-06 -1.8025256e-06 -0.0065282837 0 14575000 -0.006528286 -0.006528286 3.9633442e-07 1.5547498e-06 1.4161576e-06 -1.7819041e-06 -0.006528286 0 14575100 -0.0065282884 -0.0065282884 3.8895276e-07 1.5326545e-06 1.3959982e-06 -1.7617944e-06 -0.0065282884 0 14575200 -0.0065282907 -0.0065282907 3.8176263e-07 1.5111184e-06 1.3763489e-06 -1.7421793e-06 -0.0065282907 0 14575300 -0.0065282929 -0.0065282929 3.7475837e-07 1.4901239e-06 1.3571937e-06 -1.7230425e-06 -0.0065282929 0 14575400 -0.0065282952 -0.0065282952 3.6793452e-07 1.4696544e-06 1.3385174e-06 -1.7043682e-06 -0.0065282952 0 14575500 -0.0065282975 -0.0065282975 3.6128579e-07 1.4496934e-06 1.320305e-06 -1.6861411e-06 -0.0065282975 0 14575600 -0.0065282997 -0.0065282997 3.5480701e-07 1.4302253e-06 1.3025424e-06 -1.6683467e-06 -0.0065282997 0 14575700 -0.006528302 -0.006528302 3.4849321e-07 1.411235e-06 1.2852157e-06 -1.6509711e-06 -0.006528302 0 14575800 -0.0065283042 -0.0065283042 3.4233956e-07 1.3927078e-06 1.2683115e-06 -1.6340007e-06 -0.0065283042 0 14575900 -0.0065283064 -0.0065283064 3.3634138e-07 1.3746296e-06 1.251817e-06 -1.6174225e-06 -0.0065283064 0 14576000 -0.0065283086 -0.0065283086 3.3049412e-07 1.3569868e-06 1.2357197e-06 -1.6012241e-06 -0.0065283086 0 14576100 -0.0065283108 -0.0065283108 3.2479338e-07 1.339766e-06 1.2200075e-06 -1.5853934e-06 -0.0065283108 0 14576200 -0.006528313 -0.006528313 3.192349e-07 1.3229547e-06 1.2046689e-06 -1.5699189e-06 -0.006528313 0 14576300 -0.0065283152 -0.0065283152 3.1381455e-07 1.3065405e-06 1.1896927e-06 -1.5547895e-06 -0.0065283152 0 14576400 -0.0065283173 -0.0065283173 3.0852831e-07 1.2905114e-06 1.1750679e-06 -1.5399944e-06 -0.0065283173 0 14576500 -0.0065283195 -0.0065283195 3.0337232e-07 1.2748561e-06 1.1607841e-06 -1.5255232e-06 -0.0065283195 0 14576600 -0.0065283216 -0.0065283216 2.9834279e-07 1.2595633e-06 1.1468312e-06 -1.5113662e-06 -0.0065283216 0 14576700 -0.0065283238 -0.0065283238 2.9343609e-07 1.2446224e-06 1.1331994e-06 -1.4975135e-06 -0.0065283238 0 14576800 -0.0065283259 -0.0065283259 2.8864869e-07 1.230023e-06 1.1198792e-06 -1.4839561e-06 -0.0065283259 0 14576900 -0.006528328 -0.006528328 2.8397715e-07 1.215755e-06 1.1068615e-06 -1.470685e-06 -0.006528328 0 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-0.0065283664 -0.0065283664 2.1337112e-07 9.9644768e-07 9.067846e-07 -1.2631189e-06 -0.0065283664 0 14578900 -0.0065283683 -0.0065283683 2.1043883e-07 9.8713816e-07 8.9829227e-07 -1.2541139e-06 -0.0065283683 0 14579000 -0.0065283702 -0.0065283702 2.0757048e-07 9.7801084e-07 8.8996625e-07 -1.2452656e-06 -0.0065283702 0 14579068 -0.0065283715 -0.0065283715 2.0565566e-07 9.7190589e-07 8.843973e-07 -1.2393362e-06 -0.0065283715 0 Loop time of 43.6279 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065281016505 -0.00652837150071 -0.00652837151989 Force two-norm initial, final = 2.04235e-05 4.37953e-06 Force max component initial, final = 1.912e-05 8.03296e-07 Final line search alpha, max atom move = 1 8.03296e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.476 | 39.476 | 39.476 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0439 | 1.0439 | 1.0439 | 0.0 | 2.39 Output | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 0.01 Modify | 0.05154 | 0.05154 | 0.05154 | 0.0 | 0.12 Other | | 3.053 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14579068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14579068 -0.0065277338 -0.0065277338 0.00096801986 -0.00088642442 -6.2454752e-07 0.0037911086 -0.0065277338 0 14579100 -0.0065277353 -0.0065277353 1.1448197e-05 -0.00016841883 -3.4789932e-05 0.00023755335 -0.0065277353 0 14579200 -0.0065277381 -0.0065277381 8.93891e-07 2.7345627e-06 2.7498805e-06 -2.8027701e-06 -0.0065277381 0 14579300 -0.0065277407 -0.0065277407 8.7172638e-07 2.8950819e-06 2.5524607e-06 -2.8323635e-06 -0.0065277407 0 14579400 -0.0065277434 -0.0065277434 8.5051882e-07 2.8307523e-06 2.4947849e-06 -2.7739807e-06 -0.0065277434 0 14579500 -0.006527746 -0.006527746 8.2990134e-07 2.7679526e-06 2.4393944e-06 -2.717643e-06 -0.006527746 0 14579600 -0.0065277486 -0.0065277486 8.0985881e-07 2.7071266e-06 2.3857442e-06 -2.6632944e-06 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-0.0065279113 -0.0065279113 1.6939309e-07 8.1705175e-07 7.176449e-07 -1.0265174e-06 -0.0065279113 0 14588000 -0.0065279129 -0.0065279129 1.6717594e-07 8.101077e-07 7.1151815e-07 -1.020098e-06 -0.0065279129 0 14588100 -0.0065279146 -0.0065279146 1.6500671e-07 8.0329673e-07 7.0550897e-07 -1.0137856e-06 -0.0065279146 0 14588200 -0.0065279162 -0.0065279162 1.6288411e-07 7.966153e-07 6.9961421e-07 -1.0075772e-06 -0.0065279162 0 14588300 -0.0065279178 -0.0065279178 1.6080689e-07 7.9006e-07 6.9383086e-07 -1.0014702e-06 -0.0065279178 0 14588400 -0.0065279194 -0.0065279194 1.5877383e-07 7.8362746e-07 6.8815597e-07 -9.9546195e-07 -0.0065279194 0 14588500 -0.006527921 -0.006527921 1.5678375e-07 7.7731449e-07 6.825867e-07 -9.8954994e-07 -0.006527921 0 14588600 -0.0065279225 -0.0065279225 1.5483549e-07 7.7111794e-07 6.7712028e-07 -9.8373173e-07 -0.0065279225 0 14588700 -0.0065279241 -0.0065279241 1.5292796e-07 7.6503478e-07 6.7175401e-07 -9.7800491e-07 -0.0065279241 0 14588800 -0.0065279257 -0.0065279257 1.5106009e-07 7.590621e-07 6.6648535e-07 -9.7236719e-07 -0.0065279257 0 14588900 -0.0065279273 -0.0065279273 1.4923081e-07 7.5319702e-07 6.6131174e-07 -9.6681634e-07 -0.0065279273 0 14589000 -0.0065279288 -0.0065279288 1.4743912e-07 7.4743678e-07 6.5623074e-07 -9.6135017e-07 -0.0065279288 0 14589068 -0.0065279299 -0.0065279299 1.4624174e-07 7.4357835e-07 6.5282737e-07 -9.576805e-07 -0.0065279299 0 Loop time of 43.6999 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652773381 -0.00652792989469 -0.0065279299103 Force two-norm initial, final = 1.15845e-05 3.95142e-06 Force max component initial, final = 1.00497e-05 7.00618e-07 Final line search alpha, max atom move = 1 7.00618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99036 | 0.99036 | 0.99036 | 0.0 | 2.27 Output | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.05 Modify | 0.047423 | 0.047423 | 0.047423 | 0.0 | 0.11 Other | | 3.35 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14589068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14589068 -0.0065277852 -0.0065277852 0.00022077536 -0.00012455032 2.8294462e-05 0.00075858193 -0.0065277852 0 14589100 -0.0065277857 -0.0065277857 2.6705757e-06 -3.0059499e-05 -7.0731819e-06 4.5144408e-05 -0.0065277857 0 14589200 -0.0065277874 -0.0065277874 2.9147557e-07 1.0868041e-06 1.0080036e-06 -1.220381e-06 -0.0065277874 0 14589300 -0.006527789 -0.006527789 2.8556669e-07 1.1105745e-06 9.7053247e-07 -1.2244069e-06 -0.006527789 0 14589400 -0.0065277906 -0.0065277906 2.7988419e-07 1.0946424e-06 9.5639392e-07 -1.2113837e-06 -0.0065277906 0 14589500 -0.0065277922 -0.0065277922 2.7436007e-07 1.0790553e-06 9.4272027e-07 -1.1986953e-06 -0.0065277922 0 14589600 -0.0065277939 -0.0065277939 2.6898942e-07 1.0638887e-06 9.2941609e-07 -1.1863366e-06 -0.0065277939 0 14589700 -0.0065277955 -0.0065277955 2.6376749e-07 1.0491294e-06 9.1646921e-07 -1.1742962e-06 -0.0065277955 0 14589800 -0.0065277971 -0.0065277971 2.5868971e-07 1.0347643e-06 9.0386814e-07 -1.1625633e-06 -0.0065277971 0 14589900 -0.0065277986 -0.0065277986 2.5375165e-07 1.0207806e-06 8.9160173e-07 -1.1511274e-06 -0.0065277986 0 14590000 -0.0065278002 -0.0065278002 2.4894898e-07 1.0071661e-06 8.7965925e-07 -1.1399784e-06 -0.0065278002 0 14590100 -0.0065278018 -0.0065278018 2.4427755e-07 9.9390892e-07 8.6803036e-07 -1.1291066e-06 -0.0065278018 0 14590200 -0.0065278034 -0.0065278034 2.3973333e-07 9.8099778e-07 8.5670506e-07 -1.1185028e-06 -0.0065278034 0 14590300 -0.006527805 -0.006527805 2.353124e-07 9.6842159e-07 8.4567369e-07 -1.1081581e-06 -0.006527805 0 14590400 -0.0065278065 -0.0065278065 2.3101098e-07 9.5616975e-07 8.3492693e-07 -1.0980637e-06 -0.0065278065 0 14590500 -0.0065278081 -0.0065278081 2.2682542e-07 9.44232e-07 8.2445579e-07 -1.0882115e-06 -0.0065278081 0 14590600 -0.0065278096 -0.0065278096 2.2275216e-07 9.3259842e-07 8.1425157e-07 -1.0785935e-06 -0.0065278096 0 14590700 -0.0065278112 -0.0065278112 2.1878776e-07 9.2125945e-07 8.0430589e-07 -1.0692021e-06 -0.0065278112 0 14590800 -0.0065278127 -0.0065278127 2.1492891e-07 9.1020584e-07 7.9461064e-07 -1.0600297e-06 -0.0065278127 0 14590900 -0.0065278143 -0.0065278143 2.111724e-07 8.994287e-07 7.85158e-07 -1.0510695e-06 -0.0065278143 0 14591000 -0.0065278158 -0.0065278158 2.0751509e-07 8.8891938e-07 7.7594041e-07 -1.0423145e-06 -0.0065278158 0 14591100 -0.0065278173 -0.0065278173 2.0395397e-07 8.7866957e-07 7.6695057e-07 -1.0337582e-06 -0.0065278173 0 14591200 -0.0065278188 -0.0065278188 2.0048612e-07 8.6867122e-07 7.5818142e-07 -1.0253943e-06 -0.0065278188 0 14591300 -0.0065278203 -0.0065278203 1.9710872e-07 8.5891656e-07 7.4962614e-07 -1.0172165e-06 -0.0065278203 0 14591400 -0.0065278219 -0.0065278219 1.9381903e-07 8.4939811e-07 7.4127817e-07 -1.0092192e-06 -0.0065278219 0 14591500 -0.0065278234 -0.0065278234 1.906144e-07 8.4010861e-07 7.3313114e-07 -1.0013966e-06 -0.0065278234 0 14591600 -0.0065278249 -0.0065278249 1.8749227e-07 8.3104105e-07 7.2517891e-07 -9.9374316e-07 -0.0065278249 0 14591700 -0.0065278264 -0.0065278264 1.8445015e-07 8.2218868e-07 7.1741554e-07 -9.8625376e-07 -0.0065278264 0 14591800 -0.0065278278 -0.0065278278 1.8148563e-07 8.1354493e-07 7.0983528e-07 -9.7892331e-07 -0.0065278278 0 14591900 -0.0065278293 -0.0065278293 1.7859641e-07 8.051035e-07 7.0243261e-07 -9.7174686e-07 -0.0065278293 0 14592000 -0.0065278308 -0.0065278308 1.7578022e-07 7.9685828e-07 6.9520214e-07 -9.6471977e-07 -0.0065278308 0 14592100 -0.0065278323 -0.0065278323 1.7303488e-07 7.8880337e-07 6.8813872e-07 -9.5783745e-07 -0.0065278323 0 14592200 -0.0065278338 -0.0065278338 1.7035828e-07 7.8093305e-07 6.8123733e-07 -9.5109553e-07 -0.0065278338 0 14592300 -0.0065278352 -0.0065278352 1.6774838e-07 7.7324182e-07 6.7449311e-07 -9.4448979e-07 -0.0065278352 0 14592400 -0.0065278367 -0.0065278367 1.652032e-07 7.6572433e-07 6.6790141e-07 -9.3801614e-07 -0.0065278367 0 14592500 -0.0065278381 -0.0065278381 1.6272083e-07 7.5837543e-07 6.6145769e-07 -9.3167064e-07 -0.0065278381 0 14592600 -0.0065278396 -0.0065278396 1.6029942e-07 7.5119015e-07 6.5515758e-07 -9.2544949e-07 -0.0065278396 0 14592700 -0.006527841 -0.006527841 1.5793716e-07 7.4416365e-07 6.4899685e-07 -9.1934903e-07 -0.006527841 0 14592800 -0.0065278425 -0.0065278425 1.5563232e-07 7.3729127e-07 6.4297141e-07 -9.1336573e-07 -0.0065278425 0 14592900 -0.0065278439 -0.0065278439 1.5338322e-07 7.3056852e-07 6.370773e-07 -9.0749616e-07 -0.0065278439 0 14593000 -0.0065278454 -0.0065278454 1.5118823e-07 7.2399101e-07 6.3131069e-07 -9.01737e-07 -0.0065278454 0 14593100 -0.0065278468 -0.0065278468 1.4904578e-07 7.1755455e-07 6.2566788e-07 -8.960851e-07 -0.0065278468 0 14593200 -0.0065278482 -0.0065278482 1.4695432e-07 7.1125503e-07 6.201453e-07 -8.9053736e-07 -0.0065278482 0 14593300 -0.0065278496 -0.0065278496 1.4491241e-07 7.0508855e-07 6.1473949e-07 -8.850908e-07 -0.0065278496 0 14593400 -0.0065278511 -0.0065278511 1.4291859e-07 6.9905126e-07 6.0944707e-07 -8.7974256e-07 -0.0065278511 0 14593500 -0.0065278525 -0.0065278525 1.4097147e-07 6.9313946e-07 6.0426482e-07 -8.7448986e-07 -0.0065278525 0 14593600 -0.0065278539 -0.0065278539 1.3906973e-07 6.873496e-07 5.9918961e-07 -8.6933002e-07 -0.0065278539 0 14593700 -0.0065278553 -0.0065278553 1.3721205e-07 6.8167821e-07 5.9421838e-07 -8.6426043e-07 -0.0065278553 0 14593800 -0.0065278567 -0.0065278567 1.3539718e-07 6.7612192e-07 5.8934821e-07 -8.5927859e-07 -0.0065278567 0 14593900 -0.0065278581 -0.0065278581 1.336239e-07 6.7067753e-07 5.8457626e-07 -8.5438208e-07 -0.0065278581 0 14594000 -0.0065278595 -0.0065278595 1.3189102e-07 6.6534189e-07 5.7989975e-07 -8.4956857e-07 -0.0065278595 0 14594100 -0.0065278609 -0.0065278609 1.3019742e-07 6.6011196e-07 5.7531606e-07 -8.4483577e-07 -0.0065278609 0 14594200 -0.0065278623 -0.0065278623 1.2854195e-07 6.5498479e-07 5.7082258e-07 -8.4018151e-07 -0.0065278623 0 14594300 -0.0065278636 -0.0065278636 1.2692357e-07 6.4995756e-07 5.6641681e-07 -8.3560364e-07 -0.0065278636 0 14594400 -0.006527865 -0.006527865 1.2534123e-07 6.450275e-07 5.6209634e-07 -8.3110015e-07 -0.006527865 0 14594500 -0.0065278664 -0.0065278664 1.2379393e-07 6.4019196e-07 5.5785885e-07 -8.2666902e-07 -0.0065278664 0 14594600 -0.0065278678 -0.0065278678 1.2228066e-07 6.3544832e-07 5.5370203e-07 -8.2230836e-07 -0.0065278678 0 14594700 -0.0065278691 -0.0065278691 1.2080053e-07 6.3079413e-07 5.4962372e-07 -8.1801627e-07 -0.0065278691 0 14594800 -0.0065278705 -0.0065278705 1.1935257e-07 6.2622693e-07 5.4562179e-07 -8.13791e-07 -0.0065278705 0 14594900 -0.0065278718 -0.0065278718 1.1793593e-07 6.217444e-07 5.4169416e-07 -8.0963078e-07 -0.0065278718 0 14595000 -0.0065278732 -0.0065278732 1.1654972e-07 6.1734424e-07 5.3783886e-07 -8.0553394e-07 -0.0065278732 0 14595100 -0.0065278746 -0.0065278746 1.1519312e-07 6.1302426e-07 5.3405393e-07 -8.0149883e-07 -0.0065278746 0 14595200 -0.0065278759 -0.0065278759 1.1386532e-07 6.0878234e-07 5.3033752e-07 -7.975239e-07 -0.0065278759 0 14595300 -0.0065278772 -0.0065278772 1.1256554e-07 6.0461639e-07 5.2668781e-07 -7.9360759e-07 -0.0065278772 0 14595400 -0.0065278786 -0.0065278786 1.1129301e-07 6.0052443e-07 5.2310303e-07 -7.8974843e-07 -0.0065278786 0 14595500 -0.0065278799 -0.0065278799 1.1004701e-07 5.9650451e-07 5.1958149e-07 -7.8594498e-07 -0.0065278799 0 14595600 -0.0065278813 -0.0065278813 1.0882681e-07 5.9255475e-07 5.1612155e-07 -7.8219586e-07 -0.0065278813 0 14595700 -0.0065278826 -0.0065278826 1.0763173e-07 5.8867332e-07 5.1272158e-07 -7.7849972e-07 -0.0065278826 0 14595800 -0.0065278839 -0.0065278839 1.0646108e-07 5.8485846e-07 5.0938004e-07 -7.7485525e-07 -0.0065278839 0 14595900 -0.0065278852 -0.0065278852 1.0531423e-07 5.8110845e-07 5.0609543e-07 -7.7126118e-07 -0.0065278852 0 14596000 -0.0065278865 -0.0065278865 1.0419054e-07 5.7742163e-07 5.0286628e-07 -7.677163e-07 -0.0065278865 0 14596100 -0.0065278879 -0.0065278879 1.030894e-07 5.737964e-07 4.996912e-07 -7.642194e-07 -0.0065278879 0 14596200 -0.0065278892 -0.0065278892 1.0201021e-07 5.7023119e-07 4.965688e-07 -7.6076935e-07 -0.0065278892 0 14596300 -0.0065278905 -0.0065278905 1.0095241e-07 5.6672448e-07 4.9349774e-07 -7.57365e-07 -0.0065278905 0 14596400 -0.0065278918 -0.0065278918 9.9915422e-08 5.6327481e-07 4.9047677e-07 -7.5400531e-07 -0.0065278918 0 14596500 -0.0065278931 -0.0065278931 9.8898717e-08 5.5988076e-07 4.875046e-07 -7.5068921e-07 -0.0065278931 0 14596600 -0.0065278944 -0.0065278944 9.7901757e-08 5.5654092e-07 4.8458001e-07 -7.4741566e-07 -0.0065278944 0 14596700 -0.0065278957 -0.0065278957 9.6924057e-08 5.5325399e-07 4.8170187e-07 -7.441837e-07 -0.0065278957 0 14596800 -0.006527897 -0.006527897 9.5965097e-08 5.5001864e-07 4.78869e-07 -7.4099234e-07 -0.006527897 0 14596900 -0.0065278982 -0.0065278982 9.5024403e-08 5.4683361e-07 4.760803e-07 -7.378407e-07 -0.0065278982 0 14597000 -0.0065278995 -0.0065278995 9.4101522e-08 5.4369769e-07 4.7333469e-07 -7.3472782e-07 -0.0065278995 0 14597100 -0.0065279008 -0.0065279008 9.3195995e-08 5.4060969e-07 4.7063115e-07 -7.3165285e-07 -0.0065279008 0 14597200 -0.0065279021 -0.0065279021 9.230738e-08 5.3756844e-07 4.6796864e-07 -7.2861494e-07 -0.0065279021 0 14597300 -0.0065279034 -0.0065279034 9.1435254e-08 5.3457283e-07 4.6534619e-07 -7.2561326e-07 -0.0065279034 0 14597400 -0.0065279046 -0.0065279046 9.0579205e-08 5.3162177e-07 4.6276283e-07 -7.2264698e-07 -0.0065279046 0 14597500 -0.0065279059 -0.0065279059 8.9738825e-08 5.2871421e-07 4.6021766e-07 -7.1971539e-07 -0.0065279059 0 14597600 -0.0065279072 -0.0065279072 8.8913735e-08 5.2584912e-07 4.5770976e-07 -7.1681767e-07 -0.0065279072 0 14597700 -0.0065279084 -0.0065279084 8.8103552e-08 5.2302551e-07 4.5523826e-07 -7.1395311e-07 -0.0065279084 0 14597800 -0.0065279097 -0.0065279097 8.73079e-08 5.202424e-07 4.528023e-07 -7.11121e-07 -0.0065279097 0 14597900 -0.0065279109 -0.0065279109 8.6526437e-08 5.1749887e-07 4.5040109e-07 -7.0832064e-07 -0.0065279109 0 14598000 -0.0065279122 -0.0065279122 8.5758809e-08 5.1479399e-07 4.4803379e-07 -7.0555135e-07 -0.0065279122 0 14598100 -0.0065279134 -0.0065279134 8.5004681e-08 5.1212689e-07 4.4569965e-07 -7.028125e-07 -0.0065279134 0 14598200 -0.0065279147 -0.0065279147 8.426373e-08 5.094967e-07 4.433979e-07 -7.0010341e-07 -0.0065279147 0 14598300 -0.0065279159 -0.0065279159 8.3535631e-08 5.069026e-07 4.4112781e-07 -6.9742352e-07 -0.0065279159 0 14598400 -0.0065279171 -0.0065279171 8.2820085e-08 5.0434375e-07 4.3888867e-07 -6.9477217e-07 -0.0065279171 0 14598500 -0.0065279184 -0.0065279184 8.2116786e-08 5.0181939e-07 4.3667978e-07 -6.9214881e-07 -0.0065279184 0 14598600 -0.0065279196 -0.0065279196 8.1425441e-08 4.9932872e-07 4.3450047e-07 -6.8955287e-07 -0.0065279196 0 14598700 -0.0065279208 -0.0065279208 8.0745779e-08 4.9687103e-07 4.3235009e-07 -6.8698378e-07 -0.0065279208 0 14598800 -0.0065279221 -0.0065279221 8.007751e-08 4.9444556e-07 4.3022799e-07 -6.8444101e-07 -0.0065279221 0 14598900 -0.0065279233 -0.0065279233 7.9420382e-08 4.9205163e-07 4.2813356e-07 -6.8192405e-07 -0.0065279233 0 14599000 -0.0065279245 -0.0065279245 7.8774117e-08 4.8968854e-07 4.2606619e-07 -6.7943238e-07 -0.0065279245 0 14599068 -0.0065279253 -0.0065279253 7.8340746e-08 4.8809893e-07 4.2467555e-07 -6.7775224e-07 -0.0065279253 0 Loop time of 44.0231 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652778518729 -0.00652792532439 -0.00652792533654 Force two-norm initial, final = 4.53829e-06 3.48638e-06 Force max component initial, final = 2.01107e-06 5.88645e-07 Final line search alpha, max atom move = 1 5.88645e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.631 | 39.631 | 39.631 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0653 | 1.0653 | 1.0653 | 0.0 | 2.42 Output | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.05 Modify | 0.088387 | 0.088387 | 0.088387 | 0.0 | 0.20 Other | | 3.215 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14599068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14599068 -0.0065282351 -0.0065282351 -0.00047934893 0.0006305148 6.3854789e-05 -0.0021324164 -0.0065282351 0 14599100 -0.0065282357 -0.0065282357 -5.6438913e-06 0.00010476845 1.8936131e-05 -0.00014063625 -0.0065282357 0 14599200 -0.0065282369 -0.0065282369 -3.5784814e-07 -4.1808039e-07 -6.0026523e-07 -5.5198806e-08 -0.0065282369 0 14599300 -0.0065282381 -0.0065282381 -3.4586516e-07 -5.3659475e-07 -4.8572553e-07 -1.5275195e-08 -0.0065282381 0 14599400 -0.0065282393 -0.0065282393 -3.3445821e-07 -5.1159406e-07 -4.6267206e-07 -2.9108516e-08 -0.0065282393 0 14599500 -0.0065282405 -0.0065282405 -3.2343402e-07 -4.8708201e-07 -4.406702e-07 -4.2549829e-08 -0.0065282405 0 14599600 -0.0065282417 -0.0065282417 -3.1277853e-07 -4.6336467e-07 -4.193836e-07 -5.5587312e-08 -0.0065282417 0 14599700 -0.0065282429 -0.0065282429 -3.024783e-07 -4.4041656e-07 -3.9878767e-07 -6.823068e-08 -0.0065282429 0 14599800 -0.006528244 -0.006528244 -2.9252044e-07 -4.1821226e-07 -3.7885951e-07 -8.0489544e-08 -0.006528244 0 14599900 -0.0065282452 -0.0065282452 -2.8289255e-07 -3.9672714e-07 -3.5957702e-07 -9.2373479e-08 -0.0065282452 0 14600000 -0.0065282464 -0.0065282464 -2.7358275e-07 -3.759375e-07 -3.4091883e-07 -1.0389191e-07 -0.0065282464 0 14600100 -0.0065282475 -0.0065282475 -2.6457961e-07 -3.5582033e-07 -3.2286432e-07 -1.1505417e-07 -0.0065282475 0 14600200 -0.0065282487 -0.0065282487 -2.5587219e-07 -3.3635353e-07 -3.0539359e-07 -1.2586945e-07 -0.0065282487 0 14600300 -0.0065282498 -0.0065282498 -2.4744993e-07 -3.1751563e-07 -2.8848735e-07 -1.3634682e-07 -0.0065282498 0 14600400 -0.0065282509 -0.0065282509 -2.3930272e-07 -2.9928596e-07 -2.7212702e-07 -1.4649519e-07 -0.0065282509 0 14600500 -0.0065282521 -0.0065282521 -2.3142083e-07 -2.8164452e-07 -2.5629462e-07 -1.5632335e-07 -0.0065282521 0 14600600 -0.0065282532 -0.0065282532 -2.2379491e-07 -2.64572e-07 -2.4097282e-07 -1.6583991e-07 -0.0065282532 0 14600700 -0.0065282543 -0.0065282543 -2.1641596e-07 -2.4804973e-07 -2.2614483e-07 -1.7505332e-07 -0.0065282543 0 14600800 -0.0065282554 -0.0065282554 -2.0927535e-07 -2.3205969e-07 -2.1179445e-07 -1.8397191e-07 -0.0065282554 0 14600900 -0.0065282565 -0.0065282565 -2.0236475e-07 -2.1658443e-07 -1.9790605e-07 -1.9260378e-07 -0.0065282565 0 14601000 -0.0065282576 -0.0065282576 -1.9567618e-07 -2.0160715e-07 -1.8446447e-07 -2.0095691e-07 -0.0065282576 0 14601100 -0.0065282587 -0.0065282587 -1.8920193e-07 -1.8711155e-07 -1.7145513e-07 -2.0903909e-07 -0.0065282587 0 14601200 -0.0065282598 -0.0065282598 -1.8293459e-07 -1.7308191e-07 -1.588639e-07 -2.1685796e-07 -0.0065282598 0 14601300 -0.0065282609 -0.0065282609 -1.7686705e-07 -1.5950306e-07 -1.4667713e-07 -2.2442097e-07 -0.0065282609 0 14601400 -0.006528262 -0.006528262 -1.7099244e-07 -1.4636029e-07 -1.3488162e-07 -2.3173541e-07 -0.006528262 0 14601500 -0.0065282631 -0.0065282631 -1.6530415e-07 -1.3363941e-07 -1.2346466e-07 -2.3880839e-07 -0.0065282631 0 14601600 -0.0065282642 -0.0065282642 -1.5979584e-07 -1.2132672e-07 -1.1241393e-07 -2.4564687e-07 -0.0065282642 0 14601700 -0.0065282652 -0.0065282652 -1.5446137e-07 -1.0940898e-07 -1.0171751e-07 -2.5225761e-07 -0.0065282652 0 14601800 -0.0065282663 -0.0065282663 -1.4929485e-07 -9.7873365e-08 -9.136393e-08 -2.5864726e-07 -0.0065282663 0 14601900 -0.0065282674 -0.0065282674 -1.442906e-07 -8.6707492e-08 -8.1342066e-08 -2.6482223e-07 -0.0065282674 0 14602000 -0.0065282684 -0.0065282684 -1.3944313e-07 -7.5899392e-08 -7.1641156e-08 -2.7078883e-07 -0.0065282684 0 14602100 -0.0065282695 -0.0065282695 -1.3474718e-07 -6.5437511e-08 -6.2250841e-08 -2.7655318e-07 -0.0065282695 0 14602200 -0.0065282706 -0.0065282706 -1.3019766e-07 -5.5310665e-08 -5.3161077e-08 -2.8212122e-07 -0.0065282706 0 14602300 -0.0065282716 -0.0065282716 -1.2578967e-07 -4.5508044e-08 -4.436218e-08 -2.8749879e-07 -0.0065282716 0 14602400 -0.0065282727 -0.0065282727 -1.215185e-07 -3.6019216e-08 -3.5844758e-08 -2.9269153e-07 -0.0065282727 0 14602500 -0.0065282737 -0.0065282737 -1.1737958e-07 -2.6834048e-08 -2.759975e-08 -2.9770495e-07 -0.0065282737 0 14602600 -0.0065282748 -0.0065282748 -1.1336853e-07 -1.7942821e-08 -1.9618406e-08 -3.0254437e-07 -0.0065282748 0 14602700 -0.0065282758 -0.0065282758 -1.0948113e-07 -9.3360808e-09 -1.1892257e-08 -3.0721506e-07 -0.0065282758 0 14602800 -0.0065282769 -0.0065282769 -1.0571328e-07 -1.004707e-09 -4.4130947e-09 -3.1172203e-07 -0.0065282769 0 14602900 -0.0065282779 -0.0065282779 -1.0206104e-07 7.060137e-09 2.8269645e-09 -3.1607022e-07 -0.0065282779 0 14603000 -0.0065282789 -0.0065282789 -9.8520623e-08 1.4866966e-08 9.8355967e-09 -3.2026443e-07 -0.0065282789 0 14603100 -0.00652828 -0.00652828 -9.5088354e-08 2.2424028e-08 1.6620191e-08 -3.2430928e-07 -0.00652828 0 14603200 -0.006528281 -0.006528281 -9.1760713e-08 2.9739287e-08 2.3187892e-08 -3.2820932e-07 -0.006528281 0 14603300 -0.006528282 -0.006528282 -8.8534274e-08 3.6820462e-08 2.9545629e-08 -3.3196891e-07 -0.006528282 0 14603400 -0.0065282831 -0.0065282831 -8.5405763e-08 4.3674995e-08 3.5700075e-08 -3.3559236e-07 -0.0065282831 0 14603500 -0.0065282841 -0.0065282841 -8.2371977e-08 5.0310116e-08 4.1657715e-08 -3.3908376e-07 -0.0065282841 0 14603600 -0.0065282851 -0.0065282851 -7.9429867e-08 5.6732769e-08 4.7424787e-08 -3.4244716e-07 -0.0065282851 0 14603700 -0.0065282861 -0.0065282861 -7.6576463e-08 6.2949715e-08 5.3007349e-08 -3.4568645e-07 -0.0065282861 0 14603800 -0.0065282871 -0.0065282871 -7.3808922e-08 6.8967456e-08 5.841123e-08 -3.4880545e-07 -0.0065282871 0 14603900 -0.0065282882 -0.0065282882 -7.1124473e-08 7.47923e-08 6.3642106e-08 -3.5180783e-07 -0.0065282882 0 14604000 -0.0065282892 -0.0065282892 -6.8520452e-08 8.043035e-08 6.8705437e-08 -3.5469714e-07 -0.0065282892 0 14604100 -0.0065282902 -0.0065282902 -6.5994284e-08 8.5887499e-08 7.3606505e-08 -3.5747686e-07 -0.0065282902 0 14604200 -0.0065282912 -0.0065282912 -6.3543491e-08 9.1169459e-08 7.8350437e-08 -3.6015037e-07 -0.0065282912 0 14604300 -0.0065282922 -0.0065282922 -6.1165665e-08 9.628173e-08 8.2942178e-08 -3.627209e-07 -0.0065282922 0 14604400 -0.0065282932 -0.0065282932 -5.8858491e-08 1.0122965e-07 8.7386511e-08 -3.6519164e-07 -0.0065282932 0 14604500 -0.0065282942 -0.0065282942 -5.6619731e-08 1.060184e-07 9.168806e-08 -3.6756566e-07 -0.0065282942 0 14604600 -0.0065282952 -0.0065282952 -5.4447218e-08 1.1065296e-07 9.5851318e-08 -3.6984593e-07 -0.0065282952 0 14604700 -0.0065282962 -0.0065282962 -5.2338865e-08 1.1513815e-07 9.988061e-08 -3.7203535e-07 -0.0065282962 0 14604800 -0.0065282972 -0.0065282972 -5.0292642e-08 1.1947866e-07 1.0378013e-07 -3.7413671e-07 -0.0065282972 0 14604900 -0.0065282981 -0.0065282981 -4.8306603e-08 1.23679e-07 1.0755392e-07 -3.7615273e-07 -0.0065282981 0 14605000 -0.0065282991 -0.0065282991 -4.6378869e-08 1.2774355e-07 1.1120592e-07 -3.7808608e-07 -0.0065282991 0 14605100 -0.0065283001 -0.0065283001 -4.4507607e-08 1.3167653e-07 1.1473991e-07 -3.7993926e-07 -0.0065283001 0 14605200 -0.0065283011 -0.0065283011 -4.2691056e-08 1.3548205e-07 1.1815956e-07 -3.8171478e-07 -0.0065283011 0 14605300 -0.0065283021 -0.0065283021 -4.092751e-08 1.3916407e-07 1.2146846e-07 -3.8341506e-07 -0.0065283021 0 14605400 -0.0065283031 -0.0065283031 -3.9215323e-08 1.4272642e-07 1.2467e-07 -3.8504239e-07 -0.0065283031 0 14605500 -0.006528304 -0.006528304 -3.7552913e-08 1.4617278e-07 1.2776752e-07 -3.8659905e-07 -0.006528304 0 14605600 -0.006528305 -0.006528305 -3.5938732e-08 1.4950679e-07 1.3076425e-07 -3.8808723e-07 -0.006528305 0 14605700 -0.006528306 -0.006528306 -3.4371279e-08 1.527319e-07 1.3366331e-07 -3.8950905e-07 -0.006528306 0 14605800 -0.006528307 -0.006528307 -3.2849132e-08 1.5585147e-07 1.3646771e-07 -3.9086658e-07 -0.006528307 0 14605900 -0.0065283079 -0.0065283079 -3.1370892e-08 1.5886876e-07 1.3918035e-07 -3.9216178e-07 -0.0065283079 0 14606000 -0.0065283089 -0.0065283089 -2.9935206e-08 1.6178693e-07 1.4180409e-07 -3.9339663e-07 -0.0065283089 0 14606100 -0.0065283099 -0.0065283099 -2.8540776e-08 1.64609e-07 1.4434163e-07 -3.9457296e-07 -0.0065283099 0 14606200 -0.0065283108 -0.0065283108 -2.7186353e-08 1.6733794e-07 1.4679562e-07 -3.9569262e-07 -0.0065283108 0 14606300 -0.0065283118 -0.0065283118 -2.58707e-08 1.6997661e-07 1.4916865e-07 -3.9675736e-07 -0.0065283118 0 14606400 -0.0065283127 -0.0065283127 -2.4592648e-08 1.7252776e-07 1.5146317e-07 -3.9776887e-07 -0.0065283127 0 14606500 -0.0065283137 -0.0065283137 -2.3351063e-08 1.7499407e-07 1.5368157e-07 -3.9872884e-07 -0.0065283137 0 14606600 -0.0065283146 -0.0065283146 -2.2144825e-08 1.7737814e-07 1.5582622e-07 -3.9963883e-07 -0.0065283146 0 14606700 -0.0065283156 -0.0065283156 -2.097287e-08 1.7968248e-07 1.5789934e-07 -4.0050043e-07 -0.0065283156 0 14606800 -0.0065283165 -0.0065283165 -1.983417e-08 1.8190951e-07 1.599031e-07 -4.0131512e-07 -0.0065283165 0 14606900 -0.0065283175 -0.0065283175 -1.8727725e-08 1.8406158e-07 1.6183963e-07 -4.0208438e-07 -0.0065283175 0 14607000 -0.0065283184 -0.0065283184 -1.765256e-08 1.8614098e-07 1.6371095e-07 -4.0280961e-07 -0.0065283184 0 14607100 -0.0065283194 -0.0065283194 -1.6607753e-08 1.8814988e-07 1.6551905e-07 -4.0349219e-07 -0.0065283194 0 14607200 -0.0065283203 -0.0065283203 -1.5592374e-08 1.9009047e-07 1.6726586e-07 -4.0413344e-07 -0.0065283203 0 14607300 -0.0065283213 -0.0065283213 -1.4605555e-08 1.9196479e-07 1.689532e-07 -4.0473465e-07 -0.0065283213 0 14607400 -0.0065283222 -0.0065283222 -1.3646452e-08 1.9377483e-07 1.7058289e-07 -4.0529708e-07 -0.0065283222 0 14607500 -0.0065283231 -0.0065283231 -1.2714246e-08 1.9552253e-07 1.7215665e-07 -4.0582192e-07 -0.0065283231 0 14607600 -0.0065283241 -0.0065283241 -1.1808127e-08 1.9720979e-07 1.7367619e-07 -4.0631036e-07 -0.0065283241 0 14607700 -0.006528325 -0.006528325 -1.0927323e-08 1.9883842e-07 1.7514312e-07 -4.0676351e-07 -0.006528325 0 14607800 -0.0065283259 -0.0065283259 -1.00711e-08 2.0041018e-07 1.7655904e-07 -4.0718251e-07 -0.0065283259 0 14607900 -0.0065283269 -0.0065283269 -9.2387278e-09 2.0192677e-07 1.7792545e-07 -4.075684e-07 -0.0065283269 0 14608000 -0.0065283278 -0.0065283278 -8.4295029e-09 2.0338986e-07 1.7924385e-07 -4.0792222e-07 -0.0065283278 0 14608100 -0.0065283287 -0.0065283287 -7.6427462e-09 2.0480103e-07 1.8051569e-07 -4.0824496e-07 -0.0065283287 0 14608200 -0.0065283296 -0.0065283296 -6.877813e-09 2.0616184e-07 1.8174234e-07 -4.0853762e-07 -0.0065283296 0 14608300 -0.0065283306 -0.0065283306 -6.1340472e-09 2.0747381e-07 1.8292515e-07 -4.088011e-07 -0.0065283306 0 14608400 -0.0065283315 -0.0065283315 -5.4108428e-09 2.0873839e-07 1.8406545e-07 -4.0903636e-07 -0.0065283315 0 14608500 -0.0065283324 -0.0065283324 -4.7076035e-09 2.0995697e-07 1.8516447e-07 -4.0924426e-07 -0.0065283324 0 14608600 -0.0065283333 -0.0065283333 -4.0237479e-09 2.1113093e-07 1.8622346e-07 -4.0942564e-07 -0.0065283333 0 14608700 -0.0065283342 -0.0065283342 -3.3587219e-09 2.122616e-07 1.872436e-07 -4.0958137e-07 -0.0065283342 0 14608800 -0.0065283351 -0.0065283351 -2.7119752e-09 2.1335027e-07 1.8822605e-07 -4.0971224e-07 -0.0065283351 0 14608900 -0.006528336 -0.006528336 -2.0829776e-09 2.1439817e-07 1.8917191e-07 -4.0981901e-07 -0.006528336 0 14609000 -0.006528337 -0.006528337 -1.4712189e-09 2.1540651e-07 1.9008229e-07 -4.0990245e-07 -0.006528337 0 14609068 -0.0065283376 -0.0065283376 -1.0648228e-09 2.1607019e-07 1.9068159e-07 -4.0994625e-07 -0.0065283376 0 Loop time of 43.8646 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652823510238 -0.00652833756386 -0.00652833757292 Force two-norm initial, final = 6.85594e-06 3.01049e-06 Force max component initial, final = 5.65337e-06 5.12063e-07 Final line search alpha, max atom move = 1 5.12063e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1545 | 1.1545 | 1.1545 | 0.0 | 2.63 Output | 0.0035105 | 0.0035105 | 0.0035105 | 0.0 | 0.01 Modify | 0.051696 | 0.051696 | 0.051696 | 0.0 | 0.12 Other | | 3.143 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14609068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14609068 -0.0065293108 -0.0065293108 -0.0014905385 0.00066255526 -7.0169332e-05 -0.0050640014 -0.0065293108 0 14609100 -0.0065293124 -0.0065293124 -1.7096589e-05 0.00018481839 7.3290535e-05 -0.00030939869 -0.0065293124 0 14609200 -0.0065293138 -0.0065293138 -1.0833315e-06 -1.9074959e-06 -2.0843283e-06 7.4182955e-07 -0.0065293138 0 14609300 -0.0065293152 -0.0065293152 -1.0513007e-06 -2.058836e-06 -1.9311819e-06 8.3611562e-07 -0.0065293152 0 14609400 -0.0065293166 -0.0065293166 -1.0207261e-06 -1.9990753e-06 -1.8743407e-06 8.1123764e-07 -0.0065293166 0 14609500 -0.006529318 -0.006529318 -9.911822e-07 -1.9406506e-06 -1.8195739e-06 7.8667787e-07 -0.006529318 0 14609600 -0.0065293193 -0.0065293193 -9.6262878e-07 -1.8839533e-06 -1.7664308e-06 7.624977e-07 -0.0065293193 0 14609700 -0.0065293206 -0.0065293206 -9.3502765e-07 -1.8289309e-06 -1.7148598e-06 7.3870779e-07 -0.0065293206 0 14609800 -0.0065293218 -0.0065293218 -9.083423e-07 -1.7755318e-06 -1.6648121e-06 7.1531692e-07 -0.0065293218 0 14609900 -0.006529323 -0.006529323 -8.8253787e-07 -1.7237055e-06 -1.6162404e-06 6.9233231e-07 -0.006529323 0 14610000 -0.0065293242 -0.0065293242 -8.5758096e-07 -1.6734036e-06 -1.569099e-06 6.6975963e-07 -0.0065293242 0 14610100 -0.0065293254 -0.0065293254 -8.3343969e-07 -1.6245788e-06 -1.5233435e-06 6.4760323e-07 -0.0065293254 0 14610200 -0.0065293266 -0.0065293266 -8.1008353e-07 -1.5771857e-06 -1.4789311e-06 6.2586622e-07 -0.0065293266 0 14610300 -0.0065293277 -0.0065293277 -7.8748324e-07 -1.53118e-06 -1.4358203e-06 6.0455059e-07 -0.0065293277 0 14610400 -0.0065293288 -0.0065293288 -7.6561087e-07 -1.486519e-06 -1.3939709e-06 5.8365728e-07 -0.0065293288 0 14610500 -0.0065293299 -0.0065293299 -7.4443964e-07 -1.4431613e-06 -1.3533439e-06 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-7.9339233e-07 2.6333648e-07 -0.0065293471 0 14612400 -0.0065293479 -0.0065293479 -4.4679215e-07 -8.2051457e-07 -7.7002882e-07 2.5016696e-07 -0.0065293479 0 14612500 -0.0065293488 -0.0065293488 -4.3542442e-07 -7.962737e-07 -7.4732311e-07 2.3732355e-07 -0.0065293488 0 14612600 -0.0065293496 -0.0065293496 -4.2438982e-07 -7.7271371e-07 -7.2525539e-07 2.2479964e-07 -0.0065293496 0 14612700 -0.0065293505 -0.0065293505 -4.1367732e-07 -7.4981413e-07 -7.0380648e-07 2.1258865e-07 -0.0065293505 0 14612800 -0.0065293513 -0.0065293513 -4.0327628e-07 -7.2755513e-07 -6.8295776e-07 2.0068405e-07 -0.0065293513 0 14612900 -0.0065293521 -0.0065293521 -3.9317648e-07 -7.0591749e-07 -6.6269121e-07 1.8907927e-07 -0.0065293521 0 14613000 -0.0065293529 -0.0065293529 -3.8336806e-07 -6.8488261e-07 -6.4298938e-07 1.777678e-07 -0.0065293529 0 14613100 -0.0065293538 -0.0065293538 -3.7384154e-07 -6.6443248e-07 -6.2383539e-07 1.6674324e-07 -0.0065293538 0 14613200 -0.0065293546 -0.0065293546 -3.6458776e-07 -6.445496e-07 -6.0521283e-07 1.5599915e-07 -0.0065293546 0 14613300 -0.0065293554 -0.0065293554 -3.5559789e-07 -6.2521707e-07 -5.8710586e-07 1.4552925e-07 -0.0065293554 0 14613400 -0.0065293562 -0.0065293562 -3.4686345e-07 -6.0641849e-07 -5.694991e-07 1.3532723e-07 -0.0065293562 0 14613500 -0.0065293569 -0.0065293569 -3.3837624e-07 -5.88138e-07 -5.5237768e-07 1.2538696e-07 -0.0065293569 0 14613600 -0.0065293577 -0.0065293577 -3.3012833e-07 -5.7036017e-07 -5.3572714e-07 1.1570232e-07 -0.0065293577 0 14613700 -0.0065293585 -0.0065293585 -3.2211212e-07 -5.5307013e-07 -5.1953352e-07 1.062673e-07 -0.0065293585 0 14613800 -0.0065293593 -0.0065293593 -3.1432025e-07 -5.3625343e-07 -5.0378331e-07 9.7075983e-08 -0.0065293593 0 14613900 -0.0065293601 -0.0065293601 -3.0674562e-07 -5.1989605e-07 -4.8846335e-07 8.8122541e-08 -0.0065293601 0 14614000 -0.0065293608 -0.0065293608 -2.9938138e-07 -5.0398444e-07 -4.7356095e-07 7.9401242e-08 -0.0065293608 0 14614100 -0.0065293616 -0.0065293616 -2.9222094e-07 -4.8850547e-07 -4.5906378e-07 7.0906445e-08 -0.0065293616 0 14614200 -0.0065293624 -0.0065293624 -2.8525789e-07 -4.734464e-07 -4.4495992e-07 6.2632635e-08 -0.0065293624 0 14614300 -0.0065293631 -0.0065293631 -2.784861e-07 -4.5879487e-07 -4.312378e-07 5.4574356e-08 -0.0065293631 0 14614400 -0.0065293639 -0.0065293639 -2.7189962e-07 -4.4453896e-07 -4.178862e-07 4.6726299e-08 -0.0065293639 0 14614500 -0.0065293646 -0.0065293646 -2.6549271e-07 -4.3066706e-07 -4.0489429e-07 3.9083217e-08 -0.0065293646 0 14614600 -0.0065293654 -0.0065293654 -2.5925982e-07 -4.1716794e-07 -3.9225153e-07 3.1640016e-08 -0.0065293654 0 14614700 -0.0065293661 -0.0065293661 -2.5319558e-07 -4.040307e-07 -3.7994771e-07 2.4391665e-08 -0.0065293661 0 14614800 -0.0065293669 -0.0065293669 -2.4729486e-07 -3.9124484e-07 -3.6797297e-07 1.733324e-08 -0.0065293669 0 14614900 -0.0065293676 -0.0065293676 -2.4155262e-07 -3.7880008e-07 -3.5631771e-07 1.0459948e-08 -0.0065293676 0 14615000 -0.0065293683 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-0.0065293866 0 14617700 -0.0065293873 -0.0065293873 -1.2923195e-07 -1.3575027e-07 -1.2868036e-07 -1.2326524e-07 -0.0065293873 0 14617800 -0.006529388 -0.006529388 -1.2650933e-07 -1.2989858e-07 -1.2319932e-07 -1.2643009e-07 -0.006529388 0 14617900 -0.0065293886 -0.0065293886 -1.2385201e-07 -1.241913e-07 -1.1785351e-07 -1.2951123e-07 -0.0065293886 0 14618000 -0.0065293893 -0.0065293893 -1.2125816e-07 -1.1862445e-07 -1.126392e-07 -1.3251084e-07 -0.0065293893 0 14618100 -0.00652939 -0.00652939 -1.1872604e-07 -1.1319421e-07 -1.0755282e-07 -1.3543108e-07 -0.00652939 0 14618200 -0.0065293907 -0.0065293907 -1.1625392e-07 -1.0789688e-07 -1.0259089e-07 -1.3827401e-07 -0.0065293907 0 14618300 -0.0065293913 -0.0065293913 -1.1384018e-07 -1.0272884e-07 -9.775002e-08 -1.4104168e-07 -0.0065293913 0 14618400 -0.006529392 -0.006529392 -1.114832e-07 -9.7686586e-08 -9.3026947e-08 -1.4373606e-07 -0.006529392 0 14618500 -0.0065293927 -0.0065293927 -1.0918143e-07 -9.2766729e-08 -8.8418479e-08 -1.4635907e-07 -0.0065293927 0 14618600 -0.0065293933 -0.0065293933 -1.0693336e-07 -8.7965971e-08 -8.392153e-08 -1.4891258e-07 -0.0065293933 0 14618700 -0.006529394 -0.006529394 -1.0473755e-07 -8.3281115e-08 -7.9533123e-08 -1.513984e-07 -0.006529394 0 14618800 -0.0065293946 -0.0065293946 -1.0259255e-07 -7.8709037e-08 -7.5250305e-08 -1.5381832e-07 -0.0065293946 0 14618900 -0.0065293953 -0.0065293953 -1.0049702e-07 -7.4246728e-08 -7.1070296e-08 -1.5617403e-07 -0.0065293953 0 14619000 -0.006529396 -0.006529396 -9.8449612e-08 -6.9891273e-08 -6.6990326e-08 -1.5846724e-07 -0.006529396 0 14619068 -0.0065293964 -0.0065293964 -9.7084204e-08 -6.6989138e-08 -6.4271742e-08 -1.5999173e-07 -0.0065293964 0 Loop time of 43.8389 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652931079631 -0.00652939639221 -0.00652939639877 Force two-norm initial, final = 1.40833e-05 2.56045e-06 Force max component initial, final = 1.3425e-05 4.35354e-07 Final line search alpha, max atom move = 1 4.35354e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93322 | 0.93322 | 0.93322 | 0.0 | 2.13 Output | 0.019836 | 0.019836 | 0.019836 | 0.0 | 0.05 Modify | 0.088171 | 0.088171 | 0.088171 | 0.0 | 0.20 Other | | 3.224 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14619068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14619068 -0.0065307707 -0.0065307707 -0.0021098025 0.00081355208 1.953875e-05 -0.0071624983 -0.0065307707 0 14619100 -0.0065307736 -0.0065307736 -2.4408383e-05 0.00024424859 0.00012196782 -0.00043944155 -0.0065307736 0 14619200 -0.0065307759 -0.0065307759 -1.7846054e-06 -3.0524559e-06 -3.4005454e-06 1.0991853e-06 -0.0065307759 0 14619300 -0.0065307781 -0.0065307781 -1.7331861e-06 -3.2220809e-06 -3.2285955e-06 1.251118e-06 -0.0065307781 0 14619400 -0.0065307802 -0.0065307802 -1.6840544e-06 -3.1384973e-06 -3.1438701e-06 1.2302041e-06 -0.0065307802 0 14619500 -0.0065307822 -0.0065307822 -1.6366084e-06 -3.0567747e-06 -3.0619528e-06 1.2089025e-06 -0.0065307822 0 14619600 -0.0065309 -0.0065309 -1.6366898e-06 -1.449122e-06 -3.4581044e-06 -2.842802e-09 -0.0065309 0 14619700 -0.0065309019 -0.0065309019 -1.5681113e-06 -2.9360963e-06 -2.9482593e-06 1.1800217e-06 -0.0065309019 0 14619800 -0.0065309038 -0.0065309038 -1.5248972e-06 -2.8634723e-06 -2.8699108e-06 1.1586915e-06 -0.0065309038 0 14619900 -0.0065309056 -0.0065309056 -1.4831265e-06 -2.7899621e-06 -2.7961835e-06 1.1367661e-06 -0.0065309056 0 14620000 -0.0065309073 -0.0065309073 -1.4427412e-06 -2.7184912e-06 -2.7245169e-06 1.1147847e-06 -0.0065309073 0 14620100 -0.0065309089 -0.0065309089 -1.4036871e-06 -2.6490073e-06 -2.6548433e-06 1.0927893e-06 -0.0065309089 0 14620200 -0.0065309105 -0.0065309105 -1.3659128e-06 -2.581452e-06 -2.5871043e-06 1.070818e-06 -0.0065309105 0 14620300 -0.0065309121 -0.0065309121 -1.329369e-06 -2.515769e-06 -2.5212431e-06 1.0489052e-06 -0.0065309121 0 14620400 -0.0065309136 -0.0065309136 -1.2940086e-06 -2.4519034e-06 -2.457205e-06 1.0270825e-06 -0.0065309136 0 14620500 -0.006530915 -0.006530915 -1.2597869e-06 -2.3898021e-06 -2.3949366e-06 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-1.5523484e-06 -1.5566021e-06 6.6965424e-07 -0.0065310516 0 14622400 -0.0065310525 -0.0065310525 -7.9383103e-07 -1.5150675e-06 -1.5192044e-06 6.5277875e-07 -0.0065310525 0 14622500 -0.0065310534 -0.0065310534 -7.7512068e-07 -1.4787745e-06 -1.4827978e-06 6.3621031e-07 -0.0065310534 0 14622600 -0.0065310543 -0.0065310543 -7.5694899e-07 -1.4434411e-06 -1.4473542e-06 6.1994836e-07 -0.0065310543 0 14622700 -0.0065310552 -0.0065310552 -7.3929802e-07 -1.40904e-06 -1.4128459e-06 6.0399186e-07 -0.0065310552 0 14622800 -0.006531056 -0.006531056 -7.2215047e-07 -1.3755444e-06 -1.3792464e-06 5.8833937e-07 -0.006531056 0 14622900 -0.0065310569 -0.0065310569 -7.0548972e-07 -1.3429287e-06 -1.3465295e-06 5.7298904e-07 -0.0065310569 0 14623000 -0.0065310577 -0.0065310577 -6.8929978e-07 -1.3111676e-06 -1.3146704e-06 5.5793866e-07 -0.0065310577 0 14623100 -0.0065310585 -0.0065310585 -6.7356523e-07 -1.280237e-06 -1.2836444e-06 5.4318575e-07 -0.0065310585 0 14623200 -0.0065310593 -0.0065310593 -6.5827126e-07 -1.2501133e-06 -1.253428e-06 5.2872746e-07 -0.0065310593 0 14623300 -0.0065310601 -0.0065310601 -6.4340359e-07 -1.2207734e-06 -1.2239981e-06 5.1456079e-07 -0.0065310601 0 14623400 -0.0065310608 -0.0065310608 -6.2894846e-07 -1.1921953e-06 -1.1953325e-06 5.0068244e-07 -0.0065310608 0 14623500 -0.0065310616 -0.0065310616 -6.1489262e-07 -1.1643572e-06 -1.1674096e-06 4.8708896e-07 -0.0065310616 0 14623600 -0.0065310624 -0.0065310624 -6.0122333e-07 -1.1372384e-06 -1.1402082e-06 4.7377668e-07 -0.0065310624 0 14623700 -0.0065310631 -0.0065310631 -5.8792828e-07 -1.1108185e-06 -1.1137081e-06 4.6074182e-07 -0.0065310631 0 14623800 -0.0065310638 -0.0065310638 -5.749956e-07 -1.0850778e-06 -1.0878895e-06 4.4798045e-07 -0.0065310638 0 14623900 -0.0065310646 -0.0065310646 -5.6241387e-07 -1.059997e-06 -1.0627331e-06 4.3548852e-07 -0.0065310646 0 14624000 -0.0065310653 -0.0065310653 -5.5017207e-07 -1.0355578e-06 -1.0382203e-06 4.2326191e-07 -0.0065310653 0 14624100 -0.006531066 -0.006531066 -5.3825956e-07 -1.011742e-06 -1.0143331e-06 4.1129639e-07 -0.006531066 0 14624200 -0.0065310667 -0.0065310667 -5.2666609e-07 -9.8853219e-07 -9.9105378e-07 3.9958771e-07 -0.0065310667 0 14624300 -0.0065310673 -0.0065310673 -5.1538177e-07 -9.6591135e-07 -9.6836546e-07 3.881315e-07 -0.0065310673 0 14624400 -0.006531068 -0.006531068 -5.0439704e-07 -9.4386301e-07 -9.4625154e-07 3.7692342e-07 -0.006531068 0 14624500 -0.0065310687 -0.0065310687 -4.937027e-07 -9.2237117e-07 -9.2469598e-07 3.6595904e-07 -0.0065310687 0 14624600 -0.0065310694 -0.0065310694 -4.8328984e-07 -9.0142032e-07 -9.0368319e-07 3.5523398e-07 -0.0065310694 0 14624700 -0.00653107 -0.00653107 -4.7314988e-07 -8.8099537e-07 -8.8319806e-07 3.447438e-07 -0.00653107 0 14624800 -0.0065310707 -0.0065310707 -4.6327452e-07 -8.6108173e-07 -8.6322592e-07 3.3448408e-07 -0.0065310707 0 14624900 -0.0065310713 -0.0065310713 -4.5365576e-07 -8.4166518e-07 -8.4375251e-07 3.2445042e-07 -0.0065310713 0 14625000 -0.006531072 -0.006531072 -4.4428584e-07 -8.2273192e-07 -8.2476399e-07 3.1463838e-07 -0.006531072 0 14625100 -0.0065310726 -0.0065310726 -4.3515732e-07 -8.0426862e-07 -8.0624697e-07 3.0504364e-07 -0.0065310726 0 14625200 -0.0065310732 -0.0065310732 -4.2626294e-07 -7.8626224e-07 -7.8818838e-07 2.9566179e-07 -0.0065310732 0 14625300 -0.0065310738 -0.0065310738 -4.1759575e-07 -7.6870021e-07 -7.7057559e-07 2.8648855e-07 -0.0065310738 0 14625400 -0.0065310744 -0.0065310744 -4.0914898e-07 -7.5157026e-07 -7.5339631e-07 2.7751963e-07 -0.0065310744 0 14625500 -0.0065310751 -0.0065310751 -4.0091612e-07 -7.3486054e-07 -7.3663862e-07 2.687508e-07 -0.0065310751 0 14625600 -0.0065310757 -0.0065310757 -3.9289087e-07 -7.185595e-07 -7.2029095e-07 2.6017785e-07 -0.0065310757 0 14625700 -0.0065310763 -0.0065310763 -3.8506712e-07 -7.0265595e-07 -7.0434206e-07 2.5179664e-07 -0.0065310763 0 14625800 -0.0065310769 -0.0065310769 -3.7743899e-07 -6.8713899e-07 -6.8878104e-07 2.4360306e-07 -0.0065310769 0 14625900 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14627700 -0.0065310874 -0.0065310874 -2.6307636e-07 -4.5339724e-07 -4.5439842e-07 1.1856658e-07 -0.0065310874 0 14627800 -0.006531088 -0.006531088 -2.5837505e-07 -4.4375413e-07 -4.4473001e-07 1.1335899e-07 -0.006531088 0 14627900 -0.0065310885 -0.0065310885 -2.5378114e-07 -4.343297e-07 -4.3528098e-07 1.0826725e-07 -0.0065310885 0 14628000 -0.006531089 -0.006531089 -2.4929169e-07 -4.251182e-07 -4.2604553e-07 1.0328864e-07 -0.006531089 0 14628100 -0.0065310895 -0.0065310895 -2.449039e-07 -4.161141e-07 -4.1701814e-07 9.8420529e-08 -0.0065310895 0 14628200 -0.00653109 -0.00653109 -2.4061504e-07 -4.07312e-07 -4.0819338e-07 9.3660261e-08 -0.00653109 0 14628300 -0.0065310905 -0.0065310905 -2.3642243e-07 -3.9870665e-07 -3.9956598e-07 8.9005326e-08 -0.0065310905 0 14628400 -0.0065310911 -0.0065310911 -2.3232351e-07 -3.9029296e-07 -3.9113082e-07 8.4453237e-08 -0.0065310911 0 14628500 -0.0065310916 -0.0065310916 -2.2831579e-07 -3.8206598e-07 -3.8288295e-07 8.0001551e-08 -0.0065310916 0 14628600 -0.0065310921 -0.0065310921 -2.2439685e-07 -3.7402091e-07 -3.7481754e-07 7.5647909e-08 -0.0065310921 0 14628700 -0.0065310926 -0.0065310926 -2.2056432e-07 -3.6615304e-07 -3.6692989e-07 7.1389989e-08 -0.0065310926 0 14628800 -0.0065310931 -0.0065310931 -2.1681593e-07 -3.5845785e-07 -3.5921546e-07 6.7225519e-08 -0.0065310931 0 14628900 -0.0065310936 -0.0065310936 -2.1314947e-07 -3.5093092e-07 -3.5166978e-07 6.3152302e-08 -0.0065310936 0 14629000 -0.0065310941 -0.0065310941 -2.095628e-07 -3.4356796e-07 -3.4428859e-07 5.9168152e-08 -0.0065310941 0 14629068 -0.0065310944 -0.0065310944 -2.0716836e-07 -3.3865266e-07 -3.3936115e-07 5.6508735e-08 -0.0065310944 0 Loop time of 43.8696 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653077066544 -0.00653109439626 -0.00653109440121 Force two-norm initial, final = 1.97213e-05 2.22428e-06 Force max component initial, final = 1.89859e-05 3.78254e-07 Final line search alpha, max atom move = 1 3.78254e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.30 Output | 0.019804 | 0.019804 | 0.019804 | 0.0 | 0.05 Modify | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.16 Other | | 3.256 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14629068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14629068 -0.0065328577 -0.0065328577 -0.0026991252 0.0013823977 0.00010586365 -0.0095856369 -0.0065328577 0 14629100 -0.0065328629 -0.0065328629 -3.1443489e-05 0.00035237427 0.00015375537 -0.0006004601 -0.0065328629 0 14629200 -0.0065328665 -0.0065328665 -2.4760628e-06 -3.7432465e-06 -4.7465783e-06 1.0616362e-06 -0.0065328665 0 14629300 -0.00653287 -0.00653287 -2.406455e-06 -4.0416131e-06 -4.4764952e-06 1.2987432e-06 -0.00653287 0 14629400 -0.0065328734 -0.0065328734 -2.3399309e-06 -3.9451531e-06 -4.3681493e-06 1.2935098e-06 -0.0065328734 0 14629500 -0.0065328766 -0.0065328766 -2.275701e-06 -3.8504752e-06 -4.2633872e-06 1.2867593e-06 -0.0065328766 0 14629600 -0.0065328797 -0.0065328797 -2.2136705e-06 -3.758325e-06 -4.1614134e-06 1.278727e-06 -0.0065328797 0 14629700 -0.0065328826 -0.0065328826 -2.1537492e-06 -3.6686334e-06 -4.0621485e-06 1.2695342e-06 -0.0065328826 0 14629800 -0.0065328855 -0.0065328855 -2.0958516e-06 -3.5813312e-06 -3.9655169e-06 1.2592934e-06 -0.0065328855 0 14629900 -0.0065328882 -0.0065328882 -2.0398958e-06 -3.4963512e-06 -3.8714456e-06 1.2481094e-06 -0.0065328882 0 14630000 -0.0065328908 -0.0065328908 -1.9858041e-06 -3.4136282e-06 -3.7798632e-06 1.236079e-06 -0.0065328908 0 14630100 -0.0065328933 -0.0065328933 -1.9335025e-06 -3.333099e-06 -3.6907008e-06 1.2232923e-06 -0.0065328933 0 14630200 -0.0065328957 -0.0065328957 -1.8829202e-06 -3.2547022e-06 -3.6038912e-06 1.2098328e-06 -0.0065328957 0 14630300 -0.0065328981 -0.0065328981 -1.8339898e-06 -3.1783779e-06 -3.5193691e-06 1.1957776e-06 -0.0065328981 0 14630400 -0.0065329003 -0.0065329003 -1.786647e-06 -3.1040683e-06 -3.4370711e-06 1.1811984e-06 -0.0065329003 0 14630500 -0.0065329025 -0.0065329025 -1.7408304e-06 -3.031717e-06 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-2.4601606e-06 -2.7236858e-06 1.0189319e-06 -0.0065329188 0 14631500 -0.0065329203 -0.0065329203 -1.3549216e-06 -2.404631e-06 -2.6621456e-06 1.0020118e-06 -0.0065329203 0 14631600 -0.0065329218 -0.0065329218 -1.322545e-06 -2.3505376e-06 -2.6021946e-06 9.8509713e-07 -0.0065329218 0 14631700 -0.0065329233 -0.0065329233 -1.2911392e-06 -2.2978406e-06 -2.5437891e-06 9.6821219e-07 -0.0065329233 0 14631800 -0.0065329247 -0.0065329247 -1.2606696e-06 -2.2465014e-06 -2.4868865e-06 9.5137918e-07 -0.0065329247 0 14631900 -0.006532926 -0.006532926 -1.2311033e-06 -2.1964826e-06 -2.4314456e-06 9.346183e-07 -0.006532926 0 14632000 -0.0065329273 -0.0065329273 -1.2024086e-06 -2.1477476e-06 -2.3774261e-06 9.1794791e-07 -0.0065329273 0 14632100 -0.0065329286 -0.0065329286 -1.1745552e-06 -2.1002612e-06 -2.3247891e-06 9.013846e-07 -0.0065329286 0 14632200 -0.0065329299 -0.0065329299 -1.1475139e-06 -2.0539888e-06 -2.2734965e-06 8.8494342e-07 -0.0065329299 0 14632300 -0.0065329311 -0.0065329311 -1.1212569e-06 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14638600 -0.006532975 -0.006532975 -3.3441093e-07 -5.8522998e-07 -6.4560043e-07 2.2759761e-07 -0.006532975 0 14638700 -0.0065329754 -0.0065329754 -3.2916702e-07 -5.7532864e-07 -6.3463835e-07 2.2246592e-07 -0.0065329754 0 14638800 -0.0065329759 -0.0065329759 -3.2403474e-07 -5.656348e-07 -6.2390646e-07 2.1743703e-07 -0.0065329759 0 14638900 -0.0065329763 -0.0065329763 -3.1901119e-07 -5.5614332e-07 -6.1339901e-07 2.1250875e-07 -0.0065329763 0 14639000 -0.0065329768 -0.0065329768 -3.1409359e-07 -5.4684919e-07 -6.0311048e-07 2.0767889e-07 -0.0065329768 0 14639068 -0.0065329771 -0.0065329771 -3.1080875e-07 -5.4063941e-07 -5.9623655e-07 2.0444972e-07 -0.0065329771 0 Loop time of 45.2647 on 1 procs for 10000 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653285771198 -0.00653297708263 -0.00653297708703 Force two-norm initial, final = 2.64011e-05 2.09557e-06 Force max component initial, final = 2.54039e-05 3.24817e-07 Final line search alpha, max atom move = 1 3.24817e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.873 | 40.873 | 40.873 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2276 | 1.2276 | 1.2276 | 0.0 | 2.71 Output | 0.024198 | 0.024198 | 0.024198 | 0.0 | 0.05 Modify | 0.027918 | 0.027918 | 0.027918 | 0.0 | 0.06 Other | | 3.112 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14639068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14639068 -0.006535662 -0.006535662 -0.0040644005 0.0012956838 -0.00033567097 -0.013153214 -0.006535662 0 14639100 -0.0065356711 -0.0065356711 -4.6376498e-05 0.00046086291 0.00020286579 -0.00080285819 -0.0065356711 0 14639200 -0.006535677 -0.006535677 -3.2287473e-06 -4.1574622e-06 -6.1587578e-06 6.2997826e-07 -0.006535677 0 14639300 -0.0065356826 -0.0065356826 -3.1402431e-06 -4.5800138e-06 -5.821624e-06 9.8090854e-07 -0.0065356826 0 14639400 -0.0065356879 -0.0065356879 -3.0556345e-06 -4.4785123e-06 -5.6909889e-06 1.0025977e-06 -0.0065356879 0 14639500 -0.006535693 -0.006535693 -2.973938e-06 -4.3785328e-06 -5.5645305e-06 1.0212492e-06 -0.006535693 0 14639600 -0.006535698 -0.006535698 -2.8950322e-06 -4.2810857e-06 -5.4412294e-06 1.0372183e-06 -0.006535698 0 14639700 -0.0065357027 -0.0065357027 -2.8188022e-06 -4.1861054e-06 -5.3210012e-06 1.0506999e-06 -0.0065357027 0 14639800 -0.0065357072 -0.0065357072 -2.7451386e-06 -4.0935257e-06 -5.2037665e-06 1.0618765e-06 -0.0065357072 0 14639900 -0.0065357116 -0.0065357116 -2.6739371e-06 -4.0032822e-06 -5.0894477e-06 1.0709188e-06 -0.0065357116 0 14640000 -0.0065357157 -0.0065357157 -2.6050984e-06 -3.9153123e-06 -4.9779696e-06 1.0779865e-06 -0.0065357157 0 14640100 -0.0065357198 -0.0065357198 -2.5385282e-06 -3.8295552e-06 -4.8692585e-06 1.0832292e-06 -0.0065357198 0 14640200 -0.0065357236 -0.0065357236 -2.4741361e-06 -3.7459518e-06 -4.7632432e-06 1.0867866e-06 -0.0065357236 0 14640300 -0.0065357274 -0.0065357274 -2.4118364e-06 -3.6644447e-06 -4.6598539e-06 1.0887894e-06 -0.0065357274 0 14640400 -0.0065357309 -0.0065357309 -2.351547e-06 -3.5849782e-06 -4.5590228e-06 1.08936e-06 -0.0065357309 0 14640500 -0.0065357344 -0.0065357344 -2.2931898e-06 -3.5074979e-06 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component initial, final = 3.48504e-05 4.28466e-07 Final line search alpha, max atom move = 1 4.28466e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.247 | 42.247 | 42.247 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2684 | 1.2684 | 1.2684 | 0.0 | 2.71 Output | 0.0035214 | 0.0035214 | 0.0035214 | 0.0 | 0.01 Modify | 0.032672 | 0.032672 | 0.032672 | 0.0 | 0.07 Other | | 3.181 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14649068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14649068 -0.0065387487 -0.0065387487 -0.0043641323 0.0016362722 -0.00016136653 -0.014567302 -0.0065387487 0 14649100 -0.0065387603 -0.0065387603 -5.0032786e-05 0.00052223501 0.00023251902 -0.00090485239 -0.0065387603 0 14649200 -0.0065387685 -0.0065387685 -3.8084684e-06 -4.0270872e-06 -7.3350366e-06 -6.3281322e-08 -0.0065387685 0 14649300 -0.0065387764 -0.0065387764 -3.7055357e-06 -4.5300046e-06 -6.9563992e-06 3.6979655e-07 -0.0065387764 0 14649400 -0.0065387839 -0.0065387839 -3.6070802e-06 -4.4344165e-06 -6.8087705e-06 4.219466e-07 -0.0065387839 0 14649500 -0.0065387911 -0.0065387911 -3.5120309e-06 -4.3399868e-06 -6.6656813e-06 4.6957552e-07 -0.0065387911 0 14649600 -0.006538798 -0.006538798 -3.4202446e-06 -4.2478839e-06 -6.5259881e-06 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final = 3.85838e-05 6.13743e-07 Final line search alpha, max atom move = 1 6.13743e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.325 | 42.325 | 42.325 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.15 Output | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.05 Modify | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.11 Other | | 3.629 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14659068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14659068 -0.0065421889 -0.0065421889 -0.004727244 0.0020907235 -0.00010379849 -0.016168657 -0.0065421889 0 14659100 -0.0065422036 -0.0065422036 -5.4145372e-05 0.00060791515 0.00024949816 -0.0010198494 -0.0065422036 0 14659200 -0.0065422143 -0.0065422143 -4.2669196e-06 -3.3238173e-06 -8.4624439e-06 -1.0144977e-06 -0.0065422143 0 14659300 -0.0065422246 -0.0065422246 -4.1532332e-06 -3.9731723e-06 -7.9981906e-06 -4.8833673e-07 -0.0065422246 0 14659400 -0.0065422345 -0.0065422345 -4.0444587e-06 -3.892734e-06 -7.8370075e-06 -4.0363454e-07 -0.0065422345 0 14659500 -0.006542244 -0.006542244 -3.9394564e-06 -3.8127764e-06 -7.6807503e-06 -3.2484262e-07 -0.006542244 0 14659600 -0.0065422532 -0.0065422532 -3.8380671e-06 -3.7347752e-06 -7.5280166e-06 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-3.2614665e-06 5.3142449e-07 -0.0065424678 0 14664200 -0.0065424702 -0.0065424702 -1.4201102e-06 -1.5812212e-06 -3.2069332e-06 5.2782366e-07 -0.0065424702 0 14664300 -0.0065424727 -0.0065424727 -1.3948791e-06 -1.5550972e-06 -3.1535716e-06 5.2403137e-07 -0.0065424727 0 14664400 -0.006542475 -0.006542475 -1.3702758e-06 -1.5295392e-06 -3.1013542e-06 5.2006589e-07 -0.006542475 0 14664500 -0.0065424773 -0.0065424773 -1.3462812e-06 -1.5045335e-06 -3.0502543e-06 5.1594426e-07 -0.0065424773 0 14664600 -0.0065424796 -0.0065424796 -1.3228767e-06 -1.4800667e-06 -3.0002458e-06 5.1168246e-07 -0.0065424796 0 14664700 -0.0065424818 -0.0065424818 -1.3000445e-06 -1.4561258e-06 -2.9513032e-06 5.0729542e-07 -0.0065424818 0 14664800 -0.006542484 -0.006542484 -1.2777675e-06 -1.432698e-06 -2.9034016e-06 5.0279712e-07 -0.006542484 0 14664900 -0.0065424862 -0.0065424862 -1.256029e-06 -1.4097709e-06 -2.8565166e-06 4.9820062e-07 -0.0065424862 0 14665000 -0.0065424883 -0.0065424883 -1.234813e-06 -1.3873326e-06 -2.8106245e-06 4.9351806e-07 -0.0065424883 0 14665100 -0.0065424904 -0.0065424904 -1.2141042e-06 -1.3653712e-06 -2.7657022e-06 4.8876087e-07 -0.0065424904 0 14665200 -0.0065424924 -0.0065424924 -1.1938875e-06 -1.3438753e-06 -2.7217269e-06 4.8393964e-07 -0.0065424924 0 14665300 -0.0065424944 -0.0065424944 -1.1741487e-06 -1.3228337e-06 -2.6786765e-06 4.7906426e-07 -0.0065424944 0 14665400 -0.0065424963 -0.0065424963 -1.1548737e-06 -1.3022356e-06 -2.6365296e-06 4.7414396e-07 -0.0065424963 0 14665500 -0.0065424983 -0.0065424983 -1.1360493e-06 -1.2820702e-06 -2.5952649e-06 4.6918732e-07 -0.0065424983 0 14665600 -0.0065425002 -0.0065425002 -1.1176624e-06 -1.2623274e-06 -2.5548619e-06 4.6420228e-07 -0.0065425002 0 14665700 -0.006542502 -0.006542502 -1.0997004e-06 -1.242997e-06 -2.5153006e-06 4.5919631e-07 -0.006542502 0 14665800 -0.0065425038 -0.0065425038 -1.0821514e-06 -1.2240691e-06 -2.4765613e-06 4.5417627e-07 -0.0065425038 0 14665900 -0.0065425056 -0.0065425056 -1.0650035e-06 -1.2055342e-06 -2.438625e-06 4.4914855e-07 -0.0065425056 0 14666000 -0.0065425074 -0.0065425074 -1.0482456e-06 -1.187383e-06 -2.4014728e-06 4.4411906e-07 -0.0065425074 0 14666100 -0.0065425091 -0.0065425091 -1.0318665e-06 -1.1696064e-06 -2.3650865e-06 4.3909329e-07 -0.0065425091 0 14666200 -0.0065425109 -0.0065425109 -1.0158559e-06 -1.1521954e-06 -2.3294485e-06 4.3407629e-07 -0.0065425109 0 14666300 -0.0065425125 -0.0065425125 -1.0002033e-06 -1.1351415e-06 -2.2945412e-06 4.2907274e-07 -0.0065425125 0 14666400 -0.0065425142 -0.0065425142 -9.8489899e-07 -1.1184362e-06 -2.2603477e-06 4.2408696e-07 -0.0065425142 0 14666500 -0.0065425158 -0.0065425158 -9.6993333e-07 -1.1020713e-06 -2.2268516e-06 4.1912288e-07 -0.0065425158 0 14666600 -0.0065425174 -0.0065425174 -9.5529703e-07 -1.0860388e-06 -2.1940365e-06 4.1418417e-07 -0.0065425174 0 14666700 -0.006542519 -0.006542519 -9.4098113e-07 -1.0703308e-06 -2.1618868e-06 4.0927417e-07 -0.006542519 0 14666800 -0.0065425206 -0.0065425206 -9.2697694e-07 -1.0549398e-06 -2.130387e-06 4.0439594e-07 -0.0065425206 0 14666900 -0.0065425221 -0.0065425221 -9.1327607e-07 -1.0398583e-06 -2.0995222e-06 3.9955225e-07 -0.0065425221 0 14667000 -0.0065425236 -0.0065425236 -8.9987034e-07 -1.0250791e-06 -2.0692776e-06 3.9474566e-07 -0.0065425236 0 14667100 -0.0065425251 -0.0065425251 -8.8675186e-07 -1.0105951e-06 -2.039639e-06 3.8997848e-07 -0.0065425251 0 14667200 -0.0065425266 -0.0065425266 -8.7391301e-07 -9.9639944e-07 -2.0105924e-06 3.8525279e-07 -0.0065425266 0 14667300 -0.006542528 -0.006542528 -8.6134635e-07 -9.8248543e-07 -1.9821241e-06 3.805705e-07 -0.006542528 0 14667400 -0.0065425294 -0.0065425294 -8.4904473e-07 -9.6884649e-07 -1.954221e-06 3.7593328e-07 -0.0065425294 0 14667500 -0.0065425309 -0.0065425309 -8.3700117e-07 -9.5547625e-07 -1.9268699e-06 3.7134263e-07 -0.0065425309 0 14667600 -0.0065425322 -0.0065425322 -8.2520895e-07 -9.423685e-07 -1.9000583e-06 3.6679992e-07 -0.0065425322 0 14667700 -0.0065425336 -0.0065425336 -8.136615e-07 -9.2951716e-07 -1.8737737e-06 3.6230635e-07 -0.0065425336 0 14667800 -0.006542535 -0.006542535 -8.023525e-07 -9.1691632e-07 -1.8480041e-06 3.5786295e-07 -0.006542535 0 14667900 -0.0065425942 -0.0065425942 -8.1147293e-07 -4.0274951e-06 8.4152699e-07 7.5154935e-07 -0.0065425942 0 14668000 -0.0065425955 -0.0065425955 -7.8871171e-07 -9.1320819e-07 -1.8104004e-06 3.5747352e-07 -0.0065425955 0 14668100 -0.0065425968 -0.0065425968 -7.7787752e-07 -8.9298983e-07 -1.7933697e-06 3.52727e-07 -0.0065425968 0 14668200 -0.0065425981 -0.0065425981 -7.6726159e-07 -8.8104318e-07 -1.7690914e-06 3.483498e-07 -0.0065425981 0 14668300 -0.0065425994 -0.0065425994 -7.5686103e-07 -8.6934832e-07 -1.7452633e-06 3.4402857e-07 -0.0065425994 0 14668400 -0.0065426006 -0.0065426006 -7.4667033e-07 -8.5787821e-07 -1.721896e-06 3.3976321e-07 -0.0065426006 0 14668500 -0.0065426019 -0.0065426019 -7.3668421e-07 -8.4662767e-07 -1.698979e-06 3.35554e-07 -0.0065426019 0 14668600 -0.0065426031 -0.0065426031 -7.2689749e-07 -8.3559165e-07 -1.676502e-06 3.3140114e-07 -0.0065426031 0 14668700 -0.0065426043 -0.0065426043 -7.1730518e-07 -8.2476526e-07 -1.654455e-06 3.2730477e-07 -0.0065426043 0 14668800 -0.0065426055 -0.0065426055 -7.0790239e-07 -8.1414374e-07 -1.6328284e-06 3.2326493e-07 -0.0065426055 0 14668900 -0.0065426067 -0.0065426067 -6.9868443e-07 -8.0372241e-07 -1.6116125e-06 3.1928163e-07 -0.0065426067 0 14669000 -0.0065426078 -0.0065426078 -6.8964671e-07 -7.9349675e-07 -1.5907981e-06 3.1535475e-07 -0.0065426078 0 14669068 -0.0065426086 -0.0065426086 -6.8360173e-07 -7.8665278e-07 -1.576869e-06 3.1271664e-07 -0.0065426086 0 Loop time of 46.7093 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654218891256 -0.00654260861473 -0.00654260862618 Force two-norm initial, final = 4.44243e-05 3.3835e-06 Force max component initial, final = 4.28087e-05 7.95472e-07 Final line search alpha, max atom move = 1 7.95472e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.067 | 42.067 | 42.067 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0944 | 1.0944 | 1.0944 | 0.0 | 2.34 Output | 0.0034742 | 0.0034742 | 0.0034742 | 0.0 | 0.01 Modify | 0.064976 | 0.064976 | 0.064976 | 0.0 | 0.14 Other | | 3.48 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14669068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14669068 -0.0065461839 -0.0065461839 -0.0052493828 0.0017402628 4.4474609e-06 -0.017492859 -0.0065461839 0 14669100 -0.0065462011 -0.0065462011 -5.9497516e-05 0.00061009795 0.00031175608 -0.0011003466 -0.0065462011 0 14669200 -0.0065462147 -0.0065462147 -4.6040463e-06 -2.3832657e-06 -9.3249414e-06 -2.1039317e-06 -0.0065462147 0 14669300 -0.0065462276 -0.0065462276 -4.4826885e-06 -3.0006462e-06 -8.9456487e-06 -1.5017705e-06 -0.0065462276 0 14669400 -0.0065462401 -0.0065462401 -4.3664851e-06 -2.9406392e-06 -8.7740883e-06 -1.3847277e-06 -0.0065462401 0 14669500 -0.0065462522 -0.0065462522 -4.2543323e-06 -2.8808646e-06 -8.6072957e-06 -1.2748368e-06 -0.0065462522 0 14669600 -0.0065462638 -0.0065462638 -4.1460584e-06 -2.8226177e-06 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-6.7170145e-07 -2.0129346e-06 1.9682541e-07 -0.0065466524 0 14678600 -0.0065466542 -0.0065466542 -8.1888589e-07 -6.635291e-07 -1.9876914e-06 1.9456281e-07 -0.0065466542 0 14678700 -0.0065466559 -0.0065466559 -8.0870186e-07 -6.5550617e-07 -1.962916e-06 1.9231654e-07 -0.0065466559 0 14678800 -0.0065466576 -0.0065466576 -7.9871318e-07 -6.4762933e-07 -1.938598e-06 1.9008781e-07 -0.0065466576 0 14678900 -0.0065466593 -0.0065466593 -7.8891506e-07 -6.3989536e-07 -1.9147276e-06 1.8787772e-07 -0.0065466593 0 14679000 -0.006546661 -0.006546661 -7.7930285e-07 -6.3230108e-07 -1.8912948e-06 1.856873e-07 -0.006546661 0 14679068 -0.0065466621 -0.0065466621 -7.7287042e-07 -6.2721519e-07 -1.8756056e-06 1.8420953e-07 -0.0065466621 0 Loop time of 46.7166 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654618388684 -0.00654666205882 -0.00654666207529 Force two-norm initial, final = 4.79846e-05 4.05863e-06 Force max component initial, final = 4.62949e-05 9.72368e-07 Final line search alpha, max atom move = 1 9.72368e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.928 | 41.928 | 41.928 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.154 | 1.154 | 1.154 | 0.0 | 2.47 Output | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.05 Modify | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.09 Other | | 3.567 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14679068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14679068 -0.0065504114 -0.0065504114 -0.0054235574 0.0014398524 0.00045314354 -0.018163668 -0.0065504114 0 14679100 -0.0065504304 -0.0065504304 -6.0907045e-05 0.00058157398 0.00038721366 -0.0011515088 -0.0065504304 0 14679200 -0.0065504461 -0.0065504461 -4.6674687e-06 -1.0723902e-06 -9.7717666e-06 -3.1582493e-06 -0.0065504461 0 14679300 -0.0065504613 -0.0065504613 -4.5458384e-06 -1.5981483e-06 -9.5379459e-06 -2.501421e-06 -0.0065504613 0 14679400 -0.0065504759 -0.0065504759 -4.4292475e-06 -1.5640957e-06 -9.3628119e-06 -2.3608349e-06 -0.0065504759 0 14679500 -0.00655049 -0.00655049 -4.3167446e-06 -1.5301302e-06 -9.1920127e-06 -2.2280909e-06 -0.00655049 0 14679600 -0.0065505037 -0.0065505037 -4.2081559e-06 -1.4972013e-06 -9.0247343e-06 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-3.7503545e-07 -2.2759281e-06 -1.5995604e-08 -0.0065509864 0 14688600 -0.0065509888 -0.0065509888 -8.784745e-07 -3.7089732e-07 -2.2485374e-06 -1.598879e-08 -0.0065509888 0 14688700 -0.0065509911 -0.0065509911 -8.681608e-07 -3.6683163e-07 -2.2216429e-06 -1.6007834e-08 -0.0065509911 0 14688800 -0.0065509934 -0.0065509934 -8.580404e-07 -3.6283676e-07 -2.1952341e-06 -1.6050372e-08 -0.0065509934 0 14688900 -0.0065509957 -0.0065509957 -8.481086e-07 -3.5891111e-07 -2.1693005e-06 -1.6114231e-08 -0.0065509957 0 14689000 -0.0065509979 -0.0065509979 -8.383608e-07 -3.5505315e-07 -2.1438319e-06 -1.6197325e-08 -0.0065509979 0 14689068 -0.0065509995 -0.0065509995 -8.3183514e-07 -3.5246764e-07 -2.1267739e-06 -1.6263847e-08 -0.0065509995 0 Loop time of 46.6501 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655041143859 -0.00655099943093 -0.00655099945321 Force two-norm initial, final = 4.98493e-05 4.7193e-06 Force max component initial, final = 4.80477e-05 1.12663e-06 Final line search alpha, max atom move = 1 1.12663e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93586 | 0.93586 | 0.93586 | 0.0 | 2.01 Output | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.04 Modify | 0.048976 | 0.048976 | 0.048976 | 0.0 | 0.10 Other | | 3.517 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14689068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14689068 -0.0065549527 -0.0065549527 -0.0056358582 0.00086676021 0.00044174248 -0.018216077 -0.0065549527 0 14689100 -0.006554972 -0.006554972 -6.2262517e-05 0.00053814821 0.00042173171 -0.0011466675 -0.006554972 0 14689200 -0.0065551052 -0.0065551052 -4.7889522e-06 5.0910673e-06 -1.0338635e-05 -9.1192889e-06 -0.0065551052 0 14689300 -0.0065551219 -0.0065551219 -4.3860545e-06 1.1209071e-08 -9.8013888e-06 -3.3679838e-06 -0.0065551219 0 14689400 -0.0065551381 -0.0065551381 -4.2744884e-06 9.3784289e-09 -9.6216843e-06 -3.2111592e-06 -0.0065551381 0 14689500 -0.0065552697 -0.0065552697 -1.4570152e-05 1.6507119e-05 -1.4428676e-05 -4.5788899e-05 -0.0065552697 0 14689600 -0.0065552851 -0.0065552851 -4.0881583e-06 6.1279199e-08 -9.3548551e-06 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8.1397515e-09 -2.4434472e-06 -2.7865777e-07 -0.0065558627 0 14698700 -0.0065558657 -0.0065558657 -8.9470676e-07 7.5269433e-09 -2.4153473e-06 -2.762999e-07 -0.0065558657 0 14698800 -0.0065558686 -0.0065558686 -8.8494029e-07 6.9280766e-09 -2.3877446e-06 -2.7400431e-07 -0.0065558686 0 14698900 -0.0065558716 -0.0065558716 -8.7535125e-07 6.3429451e-09 -2.3606288e-06 -2.7176791e-07 -0.0065558716 0 14699000 -0.0065558745 -0.0065558745 -8.6593533e-07 5.7713717e-09 -2.3339896e-06 -2.6958779e-07 -0.0065558745 0 14699068 -0.0065558764 -0.0065558764 -8.5962925e-07 5.3903431e-09 -2.316142e-06 -2.6813606e-07 -0.0065558764 0 Loop time of 46.7723 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655495268379 -0.00655587640079 -0.00655587642952 Force two-norm initial, final = 5.00169e-05 5.35966e-06 Force max component initial, final = 4.8163e-05 1.26673e-06 Final line search alpha, max atom move = 1 1.26673e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.909 | 41.909 | 41.909 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2315 | 1.2315 | 1.2315 | 0.0 | 2.63 Output | 0.0035043 | 0.0035043 | 0.0035043 | 0.0 | 0.01 Modify | 0.031672 | 0.031672 | 0.031672 | 0.0 | 0.07 Other | | 3.597 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14699068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14699068 -0.006559729 -0.006559729 -0.0054061811 0.00024101536 0.00083549384 -0.017295052 -0.006559729 0 14699100 -0.0065597469 -0.0065597469 -5.8787297e-05 0.0004392109 0.00047377864 -0.0010893514 -0.0065597469 0 14699200 -0.0065597643 -0.0065597643 -3.9635974e-06 1.7596033e-06 -9.245725e-06 -4.4046706e-06 -0.0065597643 0 14699300 -0.006559781 -0.006559781 -3.8625023e-06 1.4920201e-06 -9.3213552e-06 -3.758172e-06 -0.006559781 0 14699400 -0.0065597972 -0.0065597972 -3.7653192e-06 1.473604e-06 -9.1593606e-06 -3.6102012e-06 -0.0065597972 0 14699500 -0.006559813 -0.006559813 -3.6716324e-06 1.4552369e-06 -9.0005256e-06 -3.4696085e-06 -0.006559813 0 14699600 -0.0065598282 -0.0065598282 -3.5812911e-06 1.4367863e-06 -8.84486e-06 -3.3357996e-06 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max component initial, final = 4.57044e-05 1.33183e-06 Final line search alpha, max atom move = 1 1.33183e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.249 | 40.249 | 40.249 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2398 | 1.2398 | 1.2398 | 0.0 | 2.78 Output | 0.0034537 | 0.0034537 | 0.0034537 | 0.0 | 0.01 Modify | 0.011975 | 0.011975 | 0.011975 | 0.0 | 0.03 Other | | 3.099 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14709068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14709068 -0.0065639119 -0.0065639119 -0.0047842443 -0.00060042763 0.0013946857 -0.015146991 -0.0065639119 0 14709100 -0.0065639263 -0.0065639263 -5.1106183e-05 0.00027439037 0.00052511431 -0.00095282323 -0.0065639263 0 14709200 -0.0065639416 -0.0065639416 -3.1254713e-06 2.3402583e-06 -7.6083545e-06 -4.1083176e-06 -0.0065639416 0 14709300 -0.0065639563 -0.0065639563 -3.0478287e-06 2.3863556e-06 -7.9760514e-06 -3.5537904e-06 -0.0065639563 0 14709400 -0.0065639706 -0.0065639706 -2.9729429e-06 2.3520148e-06 -7.8385771e-06 -3.4322664e-06 -0.0065639706 0 14709500 -0.0065639846 -0.0065639846 -2.900799e-06 2.3172817e-06 -7.7030666e-06 -3.3166119e-06 -0.0065639846 0 14709600 -0.0065639981 -0.0065639981 -2.8312773e-06 2.2828537e-06 -7.5703245e-06 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14718600 -0.0065648199 -0.0065648199 -7.5734871e-07 6.3395401e-07 -2.1679384e-06 -7.3806172e-07 -0.0065648199 0 14718700 -0.0065648235 -0.0065648235 -7.5049943e-07 6.2648552e-07 -2.145163e-06 -7.3282079e-07 -0.0065648235 0 14718800 -0.0065648271 -0.0065648271 -7.437656e-07 6.1915082e-07 -2.1227805e-06 -7.2766707e-07 -0.0065648271 0 14718900 -0.0065648307 -0.0065648307 -7.371444e-07 6.1194724e-07 -2.1007828e-06 -7.2259766e-07 -0.0065648307 0 14719000 -0.0065648342 -0.0065648342 -7.3063313e-07 6.0487212e-07 -2.0791617e-06 -7.1760977e-07 -0.0065648342 0 14719068 -0.0065648366 -0.0065648366 -7.262669e-07 6.0013311e-07 -2.0646706e-06 -7.1426321e-07 -0.0065648366 0 Loop time of 44.0305 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065639118958 -0.00656483656365 -0.00656483659876 Force two-norm initial, final = 4.20883e-05 5.92525e-06 Force max component initial, final = 4.00094e-05 1.34376e-06 Final line search alpha, max atom move = 1 1.34376e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0366 | 1.0366 | 1.0366 | 0.0 | 2.35 Output | 0.0034368 | 0.0034368 | 0.0034368 | 0.0 | 0.01 Modify | 0.031175 | 0.031175 | 0.031175 | 0.0 | 0.07 Other | | 3.295 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14719068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14719068 -0.0065675796 -0.0065675796 -0.0037527549 -0.0016174221 0.0021005645 -0.011741407 -0.0065675796 0 14719100 -0.0065675893 -0.0065675893 -3.9382949e-05 4.6721602e-05 0.00057000943 -0.00073487988 -0.0065675893 0 14719200 -0.0065676008 -0.0065676008 -2.1507923e-06 1.8632148e-06 -5.146637e-06 -3.1689547e-06 -0.0065676008 0 14719300 -0.0065676119 -0.0065676119 -2.101262e-06 2.3437611e-06 -5.8818064e-06 -2.7657407e-06 -0.0065676119 0 14719400 -0.0065676228 -0.0065676228 -2.0530939e-06 2.3082185e-06 -5.7814472e-06 -2.6860531e-06 -0.0065676228 0 14719500 -0.0065676333 -0.0065676333 -2.0067023e-06 2.2714071e-06 -5.6814008e-06 -2.6101133e-06 -0.0065676333 0 14719600 -0.0065676437 -0.0065676437 -1.9620093e-06 2.2351034e-06 -5.5834927e-06 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-1.9877894e-06 -8.8431398e-07 -0.0065680691 0 14726900 -0.0065680729 -0.0065680729 -6.9820702e-07 7.4900019e-07 -1.9656451e-06 -8.7797615e-07 -0.0065680729 0 14727000 -0.0065680767 -0.0065680767 -6.9200093e-07 7.396577e-07 -1.9439062e-06 -8.7175433e-07 -0.0065680767 0 14727100 -0.0065680804 -0.0065680804 -6.8590594e-07 7.3049038e-07 -1.9225638e-06 -8.6564438e-07 -0.0065680804 0 14727200 -0.0065680841 -0.0065680841 -6.7991907e-07 7.2149458e-07 -1.9016094e-06 -8.5964238e-07 -0.0065680841 0 14727300 -0.0065680878 -0.0065680878 -6.7403743e-07 7.1266678e-07 -1.8810345e-06 -8.5374458e-07 -0.0065680878 0 14727400 -0.0065680915 -0.0065680915 -6.6825824e-07 7.0400348e-07 -1.8608308e-06 -8.4794739e-07 -0.0065680915 0 14727500 -0.0065680951 -0.0065680951 -6.6257881e-07 6.9550125e-07 -1.8409903e-06 -8.4224737e-07 -0.0065680951 0 14727600 -0.0065680987 -0.0065680987 -6.5699655e-07 6.8715674e-07 -1.8215051e-06 -8.3664129e-07 -0.0065680987 0 14727700 -0.0065681023 -0.0065681023 -6.5150894e-07 6.7896668e-07 -1.8023675e-06 -8.3112599e-07 -0.0065681023 0 14727800 -0.0065681058 -0.0065681058 -6.4611355e-07 6.7092784e-07 -1.78357e-06 -8.2569849e-07 -0.0065681058 0 14727900 -0.0065681093 -0.0065681093 -6.4080803e-07 6.6303708e-07 -1.7651052e-06 -8.2035596e-07 -0.0065681093 0 14728000 -0.0065681128 -0.0065681128 -6.3559012e-07 6.552913e-07 -1.746966e-06 -8.1509563e-07 -0.0065681128 0 14728100 -0.0065681163 -0.0065681163 -6.304576e-07 6.4768747e-07 -1.7291454e-06 -8.0991491e-07 -0.0065681163 0 14728200 -0.0065681197 -0.0065681197 -6.2540838e-07 6.4022263e-07 -1.7116364e-06 -8.0481131e-07 -0.0065681197 0 14728300 -0.0065681232 -0.0065681232 -6.2044037e-07 6.3289387e-07 -1.6944325e-06 -7.9978243e-07 -0.0065681232 0 14728400 -0.0065681266 -0.0065681266 -6.1555157e-07 6.2569836e-07 -1.6775271e-06 -7.9482599e-07 -0.0065681266 0 14728500 -0.0065681299 -0.0065681299 -6.1074008e-07 6.1863329e-07 -1.6609138e-06 -7.8993978e-07 -0.0065681299 0 14728600 -0.0065681333 -0.0065681333 -6.0600402e-07 6.1169594e-07 -1.6445863e-06 -7.8512173e-07 -0.0065681333 0 14728700 -0.0065681366 -0.0065681366 -6.0134157e-07 6.0488367e-07 -1.6285386e-06 -7.8036983e-07 -0.0065681366 0 14728800 -0.0065681399 -0.0065681399 -5.9675098e-07 5.9819382e-07 -1.6127646e-06 -7.7568213e-07 -0.0065681399 0 14728900 -0.0065681432 -0.0065681432 -5.9223056e-07 5.9162384e-07 -1.5972587e-06 -7.7105682e-07 -0.0065681432 0 14729000 -0.0065681465 -0.0065681465 -5.8777865e-07 5.8517125e-07 -1.5820151e-06 -7.6649213e-07 -0.0065681465 0 14729068 -0.0065681487 -0.0065681487 -5.8478966e-07 5.8084927e-07 -1.5717964e-06 -7.6342189e-07 -0.0065681487 0 Loop time of 44.2991 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656757956286 -0.00656814865466 -0.00656814868707 Force two-norm initial, final = 3.35624e-05 5.69278e-06 Force max component initial, final = 3.10008e-05 1.23942e-06 Final line search alpha, max atom move = 1 1.23942e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.2 | 40.2 | 40.2 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2123 | 1.2123 | 1.2123 | 0.0 | 2.74 Output | 0.0034397 | 0.0034397 | 0.0034397 | 0.0 | 0.01 Modify | 0.051484 | 0.051484 | 0.051484 | 0.0 | 0.12 Other | | 2.832 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14729068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14729068 -0.0065698709 -0.0065698709 -0.0023492855 -0.0026981875 0.0028801236 -0.0072297925 -0.0065698709 0 14729100 -0.0065698761 -0.0065698761 -2.4286978e-05 -0.00022452555 0.0005986833 -0.00044701868 -0.0065698761 0 14729200 -0.0065698829 -0.0065698829 -1.216299e-06 3.7709777e-07 -2.1813218e-06 -1.844673e-06 -0.0065698829 0 14729300 -0.0065698896 -0.0065698896 -1.1938163e-06 1.3710647e-06 -3.322965e-06 -1.6295485e-06 -0.0065698896 0 14729400 -0.0065698961 -0.0065698961 -1.1713166e-06 1.3505811e-06 -3.2691325e-06 -1.5953983e-06 -0.0065698961 0 14729500 -0.0065699025 -0.0065699025 -1.1496122e-06 1.3275e-06 -3.213564e-06 -1.5627726e-06 -0.0065699025 0 14729600 -0.0065699088 -0.0065699088 -1.1286697e-06 1.304825e-06 -3.159249e-06 -1.5315852e-06 -0.0065699088 0 14729700 -0.0065699149 -0.0065699149 -1.1084552e-06 1.2825605e-06 -3.1061643e-06 -1.501762e-06 -0.0065699149 0 14729800 -0.006569921 -0.006569921 -1.0889364e-06 1.2607026e-06 -3.0542795e-06 -1.4732322e-06 -0.006569921 0 14729900 -0.0065699269 -0.0065699269 -1.0700824e-06 1.239247e-06 -3.0035652e-06 -1.4459291e-06 -0.0065699269 0 14730000 -0.0065699328 -0.0065699328 -1.0518642e-06 1.2181893e-06 -2.9539924e-06 -1.4197896e-06 -0.0065699328 0 14730100 -0.0065699386 -0.0065699386 -1.0342541e-06 1.1975248e-06 -2.9055331e-06 -1.3947539e-06 -0.0065699386 0 14730200 -0.0065699442 -0.0065699442 -1.0172256e-06 1.1772487e-06 -2.8581599e-06 -1.3707655e-06 -0.0065699442 0 14730300 -0.0065699498 -0.0065699498 -1.0007536e-06 1.1573561e-06 -2.8118461e-06 -1.3477708e-06 -0.0065699498 0 14730400 -0.0065699553 -0.0065699553 -9.8481436e-07 1.137842e-06 -2.7665658e-06 -1.3257192e-06 -0.0065699553 0 14730500 -0.0065699607 -0.0065699607 -9.6938514e-07 1.1187012e-06 -2.7222938e-06 -1.3045628e-06 -0.0065699607 0 14730600 -0.006569966 -0.006569966 -9.5444432e-07 1.0999284e-06 -2.6790053e-06 -1.284256e-06 -0.006569966 0 14730700 -0.0065699712 -0.0065699712 -9.3997138e-07 1.0815183e-06 -2.6366763e-06 -1.2647561e-06 -0.0065699712 0 14730800 -0.0065699764 -0.0065699764 -9.2594674e-07 1.0634655e-06 -2.5952836e-06 -1.2460222e-06 -0.0065699764 0 14730900 -0.0065699815 -0.0065699815 -9.1235177e-07 1.0457647e-06 -2.5548041e-06 -1.2280159e-06 -0.0065699815 0 14731000 -0.0065699865 -0.0065699865 -8.9916874e-07 1.0284103e-06 -2.5152158e-06 -1.2107007e-06 -0.0065699865 0 14731100 -0.0065699915 -0.0065699915 -8.8638075e-07 1.0113968e-06 -2.4764969e-06 -1.1940422e-06 -0.0065699915 0 14731200 -0.0065699964 -0.0065699964 -8.7397173e-07 9.9471869e-07 -2.4386264e-06 -1.1780075e-06 -0.0065699964 0 14731300 -0.0065700012 -0.0065700012 -8.6192631e-07 9.7837044e-07 -2.4015837e-06 -1.1625657e-06 -0.0065700012 0 14731400 -0.006570006 -0.006570006 -8.5022991e-07 9.6234651e-07 -2.3653486e-06 -1.1476876e-06 -0.006570006 0 14731500 -0.0065700107 -0.0065700107 -8.3886857e-07 9.4664137e-07 -2.3299018e-06 -1.1333453e-06 -0.0065700107 0 14731600 -0.0065700153 -0.0065700153 -8.2782903e-07 9.3124948e-07 -2.295224e-06 -1.1195125e-06 -0.0065700153 0 14731700 -0.0065700199 -0.0065700199 -8.170986e-07 9.1616535e-07 -2.2612968e-06 -1.1061643e-06 -0.0065700199 0 14731800 -0.0065700245 -0.0065700245 -8.0666522e-07 9.013835e-07 -2.228102e-06 -1.0932771e-06 -0.0065700245 0 14731900 -0.006570029 -0.006570029 -7.9651735e-07 8.8689848e-07 -2.195622e-06 -1.0808285e-06 -0.006570029 0 14732000 -0.0065700334 -0.0065700334 -7.86644e-07 8.7270487e-07 -2.1638395e-06 -1.0687973e-06 -0.0065700334 0 14732100 -0.0065700378 -0.0065700378 -7.7703467e-07 8.5879728e-07 -2.1327378e-06 -1.0571635e-06 -0.0065700378 0 14732200 -0.0065700421 -0.0065700421 -7.6767933e-07 8.4517041e-07 -2.1023005e-06 -1.0459079e-06 -0.0065700421 0 14732300 -0.0065700464 -0.0065700464 -7.5856841e-07 8.3181896e-07 -2.0725117e-06 -1.0350125e-06 -0.0065700464 0 14732400 -0.0065700506 -0.0065700506 -7.4969277e-07 8.1873769e-07 -2.0433557e-06 -1.0244603e-06 -0.0065700506 0 14732500 -0.0065700548 -0.0065700548 -7.4104369e-07 8.0592141e-07 -2.0148175e-06 -1.014235e-06 -0.0065700548 0 14732600 -0.006570059 -0.006570059 -7.3261281e-07 7.9336502e-07 -1.9868823e-06 -1.0043212e-06 -0.006570059 0 14732700 -0.0065700631 -0.0065700631 -7.2439216e-07 7.8106344e-07 -1.9595355e-06 -9.947044e-07 -0.0065700631 0 14732800 -0.0065700672 -0.0065700672 -7.1637411e-07 7.6901168e-07 -1.9327632e-06 -9.8537076e-07 -0.0065700672 0 14732900 -0.0065700712 -0.0065700712 -7.0855138e-07 7.5720477e-07 -1.9065517e-06 -9.7630718e-07 -0.0065700712 0 14733000 -0.0065700752 -0.0065700752 -7.0091698e-07 7.4563786e-07 -1.8808876e-06 -9.6750121e-07 -0.0065700752 0 14733100 -0.0065700792 -0.0065700792 -6.9346426e-07 7.3430614e-07 -1.8557578e-06 -9.5894108e-07 -0.0065700792 0 14733200 -0.0065700831 -0.0065700831 -6.8618682e-07 7.2320485e-07 -1.8311497e-06 -9.5061561e-07 -0.0065700831 0 14733300 -0.006570087 -0.006570087 -6.7907856e-07 7.1232932e-07 -1.8070508e-06 -9.4251417e-07 -0.006570087 0 14733400 -0.0065700909 -0.0065700909 -6.7213364e-07 7.0167496e-07 -1.7834491e-06 -9.3462674e-07 -0.0065700909 0 14733500 -0.0065700947 -0.0065700947 -6.6534642e-07 6.9123723e-07 -1.7603328e-06 -9.2694372e-07 -0.0065700947 0 14733600 -0.0065700985 -0.0065700985 -6.5871157e-07 6.8101166e-07 -1.7376903e-06 -9.1945607e-07 -0.0065700985 0 14733700 -0.0065701022 -0.0065701022 -6.5222395e-07 6.7099386e-07 -1.7155105e-06 -9.121552e-07 -0.0065701022 0 14733800 -0.0065701059 -0.0065701059 -6.4587861e-07 6.6117953e-07 -1.6937824e-06 -9.0503293e-07 -0.0065701059 0 14733900 -0.0065701096 -0.0065701096 -6.3967085e-07 6.515644e-07 -1.6724955e-06 -8.9808151e-07 -0.0065701096 0 14734000 -0.0065701133 -0.0065701133 -6.3359614e-07 6.4214431e-07 -1.6516391e-06 -8.9129358e-07 -0.0065701133 0 14734100 -0.0065701169 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14735900 -0.0065701777 -0.0065701777 -5.3859221e-07 4.9518553e-07 -1.3250935e-06 -7.8586863e-07 -0.0065701777 0 14736000 -0.0065701809 -0.0065701809 -5.3446006e-07 4.888978e-07 -1.3110204e-06 -7.8125754e-07 -0.0065701809 0 14736100 -0.006570184 -0.006570184 -5.3039809e-07 4.8273341e-07 -1.2972103e-06 -7.7671741e-07 -0.006570184 0 14736200 -0.0065701871 -0.0065701871 -5.2640439e-07 4.7668969e-07 -1.2836571e-06 -7.7224579e-07 -0.0065701871 0 14736300 -0.0065701902 -0.0065701902 -5.224771e-07 4.7076398e-07 -1.2703549e-06 -7.6784036e-07 -0.0065701902 0 14736400 -0.0065701933 -0.0065701933 -5.1861444e-07 4.6495367e-07 -1.2572981e-06 -7.6349889e-07 -0.0065701933 0 14736500 -0.0065701964 -0.0065701964 -5.1481471e-07 4.5925624e-07 -1.2444811e-06 -7.5921928e-07 -0.0065701964 0 14736600 -0.0065701994 -0.0065701994 -5.1107625e-07 4.536692e-07 -1.2318985e-06 -7.549995e-07 -0.0065701994 0 14736700 -0.0065702024 -0.0065702024 -5.0739745e-07 4.4819012e-07 -1.2195449e-06 -7.5083764e-07 -0.0065702024 0 14736800 -0.0065702054 -0.0065702054 -5.0377678e-07 4.4281663e-07 -1.2074151e-06 -7.4673185e-07 -0.0065702054 0 14736900 -0.0065702084 -0.0065702084 -5.0021273e-07 4.375464e-07 -1.1955042e-06 -7.4268038e-07 -0.0065702084 0 14737000 -0.0065702114 -0.0065702114 -4.9670387e-07 4.3237715e-07 -1.1838072e-06 -7.3868156e-07 -0.0065702114 0 14737100 -0.0065702143 -0.0065702143 -4.9324881e-07 4.2730667e-07 -1.1723193e-06 -7.3473379e-07 -0.0065702143 0 14737200 -0.0065702173 -0.0065702173 -4.898462e-07 4.2233277e-07 -1.1610358e-06 -7.3083556e-07 -0.0065702173 0 14737300 -0.0065702202 -0.0065702202 -4.8649474e-07 4.1745333e-07 -1.1499521e-06 -7.2698539e-07 -0.0065702202 0 14737400 -0.0065702231 -0.0065702231 -4.8319316e-07 4.1266628e-07 -1.1390639e-06 -7.231819e-07 -0.0065702231 0 14737500 -0.006570226 -0.006570226 -4.7994027e-07 4.0796957e-07 -1.1283666e-06 -7.1942376e-07 -0.006570226 0 14737600 -0.0065702288 -0.0065702288 -4.7673487e-07 4.0336122e-07 -1.1178561e-06 -7.1570968e-07 -0.0065702288 0 14737700 -0.0065702317 -0.0065702317 -4.7357582e-07 3.9883929e-07 -1.1075283e-06 -7.1203846e-07 -0.0065702317 0 14737800 -0.0065702345 -0.0065702345 -4.7046204e-07 3.9440187e-07 -1.0973791e-06 -7.0840893e-07 -0.0065702345 0 14737900 -0.0065702373 -0.0065702373 -4.6739245e-07 3.900471e-07 -1.0874045e-06 -7.0481998e-07 -0.0065702373 0 14738000 -0.0065702401 -0.0065702401 -4.64366e-07 3.857732e-07 -1.0776007e-06 -7.0127052e-07 -0.0065702401 0 14738100 -0.0065702429 -0.0065702429 -4.6138171e-07 3.8157835e-07 -1.0679639e-06 -6.9775956e-07 -0.0065702429 0 14738200 -0.0065702457 -0.0065702457 -4.5843861e-07 3.7746084e-07 -1.0584906e-06 -6.942861e-07 -0.0065702457 0 14738300 -0.0065702484 -0.0065702484 -4.5553574e-07 3.7341897e-07 -1.049177e-06 -6.9084921e-07 -0.0065702484 0 14738400 -0.0065702512 -0.0065702512 -4.5267221e-07 3.6945108e-07 -1.0400197e-06 -6.8744797e-07 -0.0065702512 0 14738500 -0.0065702539 -0.0065702539 -4.4984713e-07 3.6555555e-07 -1.0310154e-06 -6.8408155e-07 -0.0065702539 0 14738600 -0.0065702566 -0.0065702566 -4.4705963e-07 3.6173082e-07 -1.0221606e-06 -6.8074909e-07 -0.0065702566 0 14738700 -0.0065702593 -0.0065702593 -4.4430891e-07 3.5797532e-07 -1.0134522e-06 -6.7744982e-07 -0.0065702593 0 14738800 -0.006570262 -0.006570262 -4.4159413e-07 3.5428755e-07 -1.004887e-06 -6.7418295e-07 -0.006570262 0 14738900 -0.0065702646 -0.0065702646 -4.3891453e-07 3.5066602e-07 -9.9646183e-07 -6.7094778e-07 -0.0065702646 0 14739000 -0.0065702673 -0.0065702673 -4.3626935e-07 3.471093e-07 -9.8817376e-07 -6.677436e-07 -0.0065702673 0 14739068 -0.0065702691 -0.0065702691 -4.3448991e-07 3.4472704e-07 -9.8261466e-07 -6.6558211e-07 -0.0065702691 0 Loop time of 44.1454 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656987086126 -0.00657026906225 -0.0065702690886 Force two-norm initial, final = 2.32733e-05 5.13353e-06 Force max component initial, final = 1.90829e-05 1.04431e-06 Final line search alpha, max atom move = 1 1.04431e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.673 | 39.673 | 39.673 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2156 | 1.2156 | 1.2156 | 0.0 | 2.75 Output | 0.044178 | 0.044178 | 0.044178 | 0.0 | 0.10 Modify | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.12 Other | | 3.16 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14739068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14739068 -0.0065705532 -0.0065705532 -0.00038805614 -0.0034195744 0.0037894025 -0.0015339965 -0.0065705532 0 14739100 -0.0065705559 -0.0065705559 -4.1958576e-06 -0.00050075262 0.00058764086 -9.9475816e-05 -0.0065705559 0 14739200 -0.006570559 -0.006570559 -5.3605298e-07 -1.2471634e-06 3.929768e-07 -7.539723e-07 -0.006570559 0 14739300 -0.006570562 -0.006570562 -5.3173781e-07 2.3263804e-07 -1.0987522e-06 -7.2909927e-07 -0.006570562 0 14739400 -0.0065705651 -0.0065705651 -5.2645759e-07 2.3231978e-07 -1.087655e-06 -7.2403758e-07 -0.0065705651 0 14739500 -0.0065705681 -0.0065705681 -5.2130729e-07 2.2795571e-07 -1.0728143e-06 -7.1906326e-07 -0.0065705681 0 14739600 -0.006570571 -0.006570571 -5.1628486e-07 2.2367703e-07 -1.058298e-06 -7.1423362e-07 -0.006570571 0 14739700 -0.006570574 -0.006570574 -5.1138541e-07 2.194932e-07 -1.0441083e-06 -7.0954108e-07 -0.006570574 0 14739800 -0.0065705769 -0.0065705769 -5.0660427e-07 2.1540234e-07 -1.0302369e-06 -7.0497826e-07 -0.0065705769 0 14739900 -0.0065705799 -0.0065705799 -5.0193699e-07 2.1140255e-07 -1.0166752e-06 -7.0053827e-07 -0.0065705799 0 14740000 -0.0065705827 -0.0065705827 -4.9737933e-07 2.0749194e-07 -1.0034153e-06 -6.9621458e-07 -0.0065705827 0 14740100 -0.0065705856 -0.0065705856 -4.9292722e-07 2.0366865e-07 -9.9044928e-07 -6.9200103e-07 -0.0065705856 0 14740200 -0.0065705885 -0.0065705885 -4.8857681e-07 1.9993083e-07 -9.7776941e-07 -6.8789184e-07 -0.0065705885 0 14740300 -0.0065705913 -0.0065705913 -4.843244e-07 1.9627668e-07 -9.6536832e-07 -6.8388156e-07 -0.0065705913 0 14740400 -0.0065705941 -0.0065705941 -4.8016647e-07 1.927044e-07 -9.5323874e-07 -6.7996507e-07 -0.0065705941 0 14740500 -0.0065705969 -0.0065705969 -4.7609966e-07 1.8921222e-07 -9.4137367e-07 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1.3820228e-07 -7.660788e-07 -6.183389e-07 -0.0065706441 0 14742400 -0.0065706466 -0.0065706466 -4.1259162e-07 1.3593326e-07 -7.5813236e-07 -6.1557576e-07 -0.0065706466 0 14742500 -0.0065706491 -0.0065706491 -4.0982541e-07 1.3371484e-07 -7.5034419e-07 -6.1284689e-07 -0.0065706491 0 14742600 -0.0065706515 -0.0065706515 -4.0710513e-07 1.3154583e-07 -7.4271035e-07 -6.1015086e-07 -0.0065706515 0 14742700 -0.006570654 -0.006570654 -4.0442945e-07 1.2942506e-07 -7.3522704e-07 -6.0748639e-07 -0.006570654 0 14742800 -0.0065706564 -0.0065706564 -4.0179712e-07 1.273514e-07 -7.2789052e-07 -6.0485224e-07 -0.0065706564 0 14742900 -0.0065706588 -0.0065706588 -3.9920691e-07 1.2532373e-07 -7.206972e-07 -6.0224726e-07 -0.0065706588 0 14743000 -0.0065706612 -0.0065706612 -3.9665764e-07 1.2334097e-07 -7.1364354e-07 -5.9967034e-07 -0.0065706612 0 14743100 -0.0065706636 -0.0065706636 -3.9414818e-07 1.2140206e-07 -7.0672613e-07 -5.9712049e-07 -0.0065706636 0 14743200 -0.006570666 -0.006570666 -3.9167746e-07 1.1950594e-07 -6.9994164e-07 -5.9459668e-07 -0.006570666 0 14743300 -0.0065706683 -0.0065706683 -3.892444e-07 1.1765162e-07 -6.9328681e-07 -5.9209802e-07 -0.0065706683 0 14743400 -0.0065706707 -0.0065706707 -3.8684802e-07 1.1583807e-07 -6.8675849e-07 -5.8962364e-07 -0.0065706707 0 14743500 -0.006570673 -0.006570673 -3.8448732e-07 1.1406438e-07 -6.803536e-07 -5.8717273e-07 -0.006570673 0 14743600 -0.0065706753 -0.0065706753 -3.8216137e-07 1.1232954e-07 -6.7406916e-07 -5.847445e-07 -0.0065706753 0 14743700 -0.0065706777 -0.0065706777 -3.7986927e-07 1.1063266e-07 -6.6790225e-07 -5.8233822e-07 -0.0065706777 0 14743800 -0.00657068 -0.00657068 -3.7761014e-07 1.0897281e-07 -6.6185004e-07 -5.7995321e-07 -0.00657068 0 14743900 -0.0065706823 -0.0065706823 -3.7538315e-07 1.0734914e-07 -6.5590978e-07 -5.7758882e-07 -0.0065706823 0 14744000 -0.0065706845 -0.0065706845 -3.7318748e-07 1.0576075e-07 -6.5007876e-07 -5.7524444e-07 -0.0065706845 0 14744100 -0.0065706868 -0.0065706868 -3.7102235e-07 1.0420681e-07 -6.4435438e-07 -5.7291947e-07 -0.0065706868 0 14744200 -0.0065706891 -0.0065706891 -3.6888699e-07 1.0268651e-07 -6.3873409e-07 -5.7061338e-07 -0.0065706891 0 14744300 -0.0065706913 -0.0065706913 -3.6678067e-07 1.0119903e-07 -6.3321543e-07 -5.6832563e-07 -0.0065706913 0 14744400 -0.0065706936 -0.0065706936 -3.6470271e-07 9.9743593e-08 -6.2779596e-07 -5.6605576e-07 -0.0065706936 0 14744500 -0.0065706958 -0.0065706958 -3.626524e-07 9.8319426e-08 -6.2247334e-07 -5.6380327e-07 -0.0065706958 0 14744600 -0.006570698 -0.006570698 -3.6062907e-07 9.6925794e-08 -6.1724527e-07 -5.6156773e-07 -0.006570698 0 14744700 -0.0065707002 -0.0065707002 -3.5863211e-07 9.5561953e-08 -6.1210955e-07 -5.5934874e-07 -0.0065707002 0 14744800 -0.0065707024 -0.0065707024 -3.566609e-07 9.4227196e-08 -6.0706399e-07 -5.571459e-07 -0.0065707024 0 14744900 -0.0065707046 -0.0065707046 -3.5471483e-07 9.2920826e-08 -6.0210648e-07 -5.5495882e-07 -0.0065707046 0 14745000 -0.0065707068 -0.0065707068 -3.5279332e-07 9.1642169e-08 -5.9723495e-07 -5.5278717e-07 -0.0065707068 0 14745100 -0.006570709 -0.006570709 -3.5089582e-07 9.0390558e-08 -5.9244742e-07 -5.506306e-07 -0.006570709 0 14745200 -0.0065707111 -0.0065707111 -3.4902178e-07 8.9165359e-08 -5.8774192e-07 -5.4848877e-07 -0.0065707111 0 14745300 -0.0065707133 -0.0065707133 -3.4717069e-07 8.7965919e-08 -5.8311657e-07 -5.4636141e-07 -0.0065707133 0 14745400 -0.0065707154 -0.0065707154 -3.4534202e-07 8.6791649e-08 -5.7856949e-07 -5.4424823e-07 -0.0065707154 0 14745500 -0.0065707175 -0.0065707175 -3.435353e-07 8.564193e-08 -5.740989e-07 -5.4214895e-07 -0.0065707175 0 14745600 -0.0065707197 -0.0065707197 -3.4175005e-07 8.4516182e-08 -5.6970302e-07 -5.400633e-07 -0.0065707197 0 14745700 -0.0065707218 -0.0065707218 -3.3998579e-07 8.3413835e-08 -5.6538016e-07 -5.3799106e-07 -0.0065707218 0 14745800 -0.0065707239 -0.0065707239 -3.3824209e-07 8.2334336e-08 -5.6112865e-07 -5.3593197e-07 -0.0065707239 0 14745900 -0.006570726 -0.006570726 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-3.0850796e-07 6.5515556e-08 -4.9197422e-07 -4.9906523e-07 -0.0065707621 0 14747800 -0.0065707641 -0.0065707641 -3.0709885e-07 6.4794871e-08 -4.8885798e-07 -4.9723344e-07 -0.0065707641 0 14747900 -0.006570766 -0.006570766 -3.0570336e-07 6.4088041e-08 -4.8578642e-07 -4.9541169e-07 -0.006570766 0 14748000 -0.0065707679 -0.0065707679 -3.0432126e-07 6.339474e-08 -4.8275861e-07 -4.935999e-07 -0.0065707679 0 14748100 -0.0065707698 -0.0065707698 -3.029523e-07 6.2714672e-08 -4.797736e-07 -4.9179796e-07 -0.0065707698 0 14748200 -0.0065707717 -0.0065707717 -3.0159626e-07 6.204753e-08 -4.7683052e-07 -4.9000579e-07 -0.0065707717 0 14748300 -0.0065707736 -0.0065707736 -3.0025293e-07 6.1393003e-08 -4.7392847e-07 -4.8822332e-07 -0.0065707736 0 14748400 -0.0065707755 -0.0065707755 -2.9892207e-07 6.0750815e-08 -4.7106659e-07 -4.8645044e-07 -0.0065707755 0 14748500 -0.0065707774 -0.0065707774 -2.976035e-07 6.0120667e-08 -4.6824406e-07 -4.8468709e-07 -0.0065707774 0 14748600 -0.0065707793 -0.0065707793 -2.9629697e-07 5.9502306e-08 -4.6546006e-07 -4.8293316e-07 -0.0065707793 0 14748700 -0.0065707811 -0.0065707811 -2.9500232e-07 5.8895437e-08 -4.627138e-07 -4.8118861e-07 -0.0065707811 0 14748800 -0.006570783 -0.006570783 -2.9371934e-07 5.8299821e-08 -4.6000449e-07 -4.7945334e-07 -0.006570783 0 14748900 -0.0065707848 -0.0065707848 -2.9244782e-07 5.7715191e-08 -4.5733139e-07 -4.7772727e-07 -0.0065707848 0 14749000 -0.0065707867 -0.0065707867 -2.9118761e-07 5.71413e-08 -4.5469375e-07 -4.7601037e-07 -0.0065707867 0 14749068 -0.0065707879 -0.0065707879 -2.9033701e-07 5.6757064e-08 -4.5292004e-07 -4.7484806e-07 -0.0065707879 0 Loop time of 44.145 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657055322436 -0.00657078789904 -0.00657078791738 Force two-norm initial, final = 1.51299e-05 4.28248e-06 Force max component initial, final = 1.00001e-05 8.29834e-07 Final line search alpha, max atom move = 1 8.29834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.005 | 39.005 | 39.005 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1269 | 1.1269 | 1.1269 | 0.0 | 2.55 Output | 0.023864 | 0.023864 | 0.023864 | 0.0 | 0.05 Modify | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.29 Other | | 3.86 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14749068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14749068 -0.0065701224 -0.0065701224 0.00083540916 -0.0044081999 0.0041649428 0.0027494845 -0.0065701224 0 14749100 -0.0065701254 -0.0065701254 8.1915534e-06 -0.00072882284 0.00057524216 0.00017815533 -0.0065701254 0 14749200 -0.0065701272 -0.0065701272 -1.9798243e-07 -1.8994387e-06 1.8028254e-06 -4.9733405e-07 -0.0065701272 0 14749300 -0.006570129 -0.006570129 -1.9904139e-07 -4.4045161e-08 3.285753e-08 -5.8593652e-07 -0.006570129 0 14749400 -0.0065701307 -0.0065701307 -1.9889683e-07 -4.0651294e-08 2.2084326e-08 -5.7812352e-07 -0.0065701307 0 14749500 -0.0065701324 -0.0065701324 -1.9876985e-07 -4.2269491e-08 1.6473482e-08 -5.7051353e-07 -0.0065701324 0 14749600 -0.0065701342 -0.0065701342 -1.9866106e-07 -4.3854771e-08 1.1046082e-08 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-8.3439747e-08 -1.3905454e-07 -3.1527264e-07 -0.0065702575 0 14758600 -0.0065702587 -0.0065702587 -1.7886769e-07 -8.3374044e-08 -1.3914582e-07 -3.1408319e-07 -0.0065702587 0 14758700 -0.0065702598 -0.0065702598 -1.7847864e-07 -8.3304745e-08 -1.3922566e-07 -3.1290552e-07 -0.0065702598 0 14758800 -0.006570261 -0.006570261 -1.780886e-07 -8.3231975e-08 -1.3929441e-07 -3.117394e-07 -0.006570261 0 14758900 -0.0065702622 -0.0065702622 -1.776976e-07 -8.3155836e-08 -1.3935243e-07 -3.1058454e-07 -0.0065702622 0 14759000 -0.0065702634 -0.0065702634 -1.7730573e-07 -8.3076443e-08 -1.3940002e-07 -3.0944071e-07 -0.0065702634 0 14759068 -0.0065702641 -0.0065702641 -1.7703878e-07 -8.3020654e-08 -1.3942659e-07 -3.086691e-07 -0.0065702641 0 Loop time of 44.2131 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657012235548 -0.00657026413432 -0.00657026414598 Force two-norm initial, final = 1.80709e-05 3.41358e-06 Force max component initial, final = 1.16325e-05 6.38807e-07 Final line search alpha, max atom move = 1 6.38807e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.174 | 40.174 | 40.174 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0824 | 1.0824 | 1.0824 | 0.0 | 2.45 Output | 0.0035169 | 0.0035169 | 0.0035169 | 0.0 | 0.01 Modify | 0.051556 | 0.051556 | 0.051556 | 0.0 | 0.12 Other | | 2.901 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14759068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14759068 -0.0065685042 -0.0065685042 0.0023136249 -0.0045202598 0.0046446626 0.0068164718 -0.0065685042 0 14759100 -0.0065685094 -0.0065685094 2.2893942e-05 -0.00086836994 0.00052416709 0.00041288467 -0.0065685094 0 14759200 -0.0065685118 -0.0065685118 -4.725023e-08 -1.0043512e-06 1.9036374e-06 -1.0410369e-06 -0.0065685118 0 14759300 -0.0065685141 -0.0065685141 -4.534674e-08 9.9773917e-07 4.6260063e-08 -1.1800394e-06 -0.0065685141 0 14759400 -0.0065685164 -0.0065685164 -4.2700284e-08 9.7316412e-07 3.9833604e-08 -1.1410986e-06 -0.0065685164 0 14759500 -0.0065685185 -0.0065685185 -4.0392358e-08 9.4398185e-07 3.8772998e-08 -1.1039319e-06 -0.0065685185 0 14759600 -0.0065685206 -0.0065685206 -3.8398676e-08 9.1561696e-07 3.7683357e-08 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-2.6992245e-07 -0.0065686 0 14766900 -0.0065686008 -0.0065686008 -7.8272005e-08 5.7778835e-08 -2.5355675e-08 -2.6723918e-07 -0.0065686008 0 14767000 -0.0065686015 -0.0065686015 -7.8710074e-08 5.419393e-08 -2.5702087e-08 -2.6462206e-07 -0.0065686015 0 14767100 -0.0065686023 -0.0065686023 -7.9135103e-08 5.0702622e-08 -2.6038984e-08 -2.6206895e-07 -0.0065686023 0 14767200 -0.006568603 -0.006568603 -7.9547311e-08 4.7302328e-08 -2.6366573e-08 -2.5957769e-07 -0.006568603 0 14767300 -0.0065686038 -0.0065686038 -7.9946925e-08 4.3990548e-08 -2.6685072e-08 -2.5714625e-07 -0.0065686038 0 14767400 -0.0065686045 -0.0065686045 -8.0334192e-08 4.0764832e-08 -2.6994698e-08 -2.5477271e-07 -0.0065686045 0 14767500 -0.0065686053 -0.0065686053 -8.0709328e-08 3.7622816e-08 -2.7295651e-08 -2.5245515e-07 -0.0065686053 0 14767600 -0.006568606 -0.006568606 -8.1072583e-08 3.4562195e-08 -2.7588147e-08 -2.501918e-07 -0.006568606 0 14767700 -0.0065686068 -0.0065686068 -8.1424187e-08 3.1580734e-08 -2.7872385e-08 -2.4798091e-07 -0.0065686068 0 14767800 -0.0065686075 -0.0065686075 -8.176436e-08 2.8676267e-08 -2.814856e-08 -2.4582079e-07 -0.0065686075 0 14767900 -0.0065686082 -0.0065686082 -8.2093352e-08 2.5846694e-08 -2.8416872e-08 -2.4370988e-07 -0.0065686082 0 14768000 -0.0065686089 -0.0065686089 -8.2411374e-08 2.3089968e-08 -2.8677502e-08 -2.4164659e-07 -0.0065686089 0 14768100 -0.0065686097 -0.0065686097 -8.2718658e-08 2.0404117e-08 -2.8930625e-08 -2.3962947e-07 -0.0065686097 0 14768200 -0.0065686104 -0.0065686104 -8.3015432e-08 1.7787193e-08 -2.9176442e-08 -2.3765705e-07 -0.0065686104 0 14768300 -0.0065686111 -0.0065686111 -8.3301911e-08 1.5237348e-08 -2.9415124e-08 -2.3572796e-07 -0.0065686111 0 14768400 -0.0065686118 -0.0065686118 -8.3578322e-08 1.2752751e-08 -2.9646831e-08 -2.3384089e-07 -0.0065686118 0 14768500 -0.0065686125 -0.0065686125 -8.384487e-08 1.0331651e-08 -2.9871741e-08 -2.3199452e-07 -0.0065686125 0 14768600 -0.0065686132 -0.0065686132 -8.4101784e-08 7.9723238e-09 -3.0090028e-08 -2.3018765e-07 -0.0065686132 0 14768700 -0.006568614 -0.006568614 -8.4349265e-08 5.6731084e-09 -3.0301831e-08 -2.2841907e-07 -0.006568614 0 14768800 -0.0065686147 -0.0065686147 -8.4587529e-08 3.4323862e-09 -3.0507333e-08 -2.2668764e-07 -0.0065686147 0 14768900 -0.0065686154 -0.0065686154 -8.4816776e-08 1.2486087e-09 -3.0706681e-08 -2.2499226e-07 -0.0065686154 0 14769000 -0.0065686161 -0.0065686161 -8.5037211e-08 -8.7977618e-10 -3.090001e-08 -2.2333185e-07 -0.0065686161 0 14769068 -0.0065686165 -0.0065686165 -8.5182175e-08 -2.296188e-09 -3.1028125e-08 -2.2222221e-07 -0.0065686165 0 Loop time of 44.1112 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656850423638 -0.00656861653751 -0.0065686165445 Force two-norm initial, final = 2.53182e-05 2.64456e-06 Force max component initial, final = 1.79882e-05 5.10528e-07 Final line search alpha, max atom move = 1 5.10528e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.982 | 39.982 | 39.982 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0163 | 1.0163 | 1.0163 | 0.0 | 2.30 Output | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 0.01 Modify | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.11 Other | | 3.062 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14769068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14769068 -0.0065662661 -0.0065662661 0.0031213867 -0.0051856562 0.0047484491 0.0098013673 -0.0065662661 0 14769100 -0.0065662741 -0.0065662741 3.1047971e-05 -0.001004485 0.00049573604 0.00060189292 -0.0065662741 0 14769200 -0.0065662779 -0.0065662779 6.354738e-08 8.0849119e-07 1.307953e-06 -1.925802e-06 -0.0065662779 0 14769300 -0.0065662814 -0.0065662814 6.8954146e-08 2.9410669e-06 -6.5349832e-07 -2.0807062e-06 -0.0065662814 0 14769400 -0.0065662848 -0.0065662848 7.4574806e-08 2.8644204e-06 -6.3805934e-07 -2.0026366e-06 -0.0065662848 0 14769500 -0.006566288 -0.006566288 7.9494079e-08 2.7843652e-06 -6.1755638e-07 -1.9283266e-06 -0.006566288 0 14769600 -0.0065662911 -0.0065662911 8.3766111e-08 2.7067256e-06 -5.978553e-07 -1.8575719e-06 -0.0065662911 0 14769700 -0.006566294 -0.006566294 8.7442768e-08 2.6314394e-06 -5.7893433e-07 -1.7901767e-06 -0.006566294 0 14769800 -0.0065662968 -0.0065662968 9.0572174e-08 2.5584307e-06 -5.6075695e-07 -1.7259572e-06 -0.0065662968 0 14769900 -0.0065662995 -0.0065662995 9.3198993e-08 2.487626e-06 -5.4328852e-07 -1.6647405e-06 -0.0065662995 0 14770000 -0.0065663021 -0.0065663021 9.5364645e-08 2.4189544e-06 -5.2649628e-07 -1.6063642e-06 -0.0065663021 0 14770100 -0.0065663046 -0.0065663046 9.7107548e-08 2.3523473e-06 -5.1034922e-07 -1.5506754e-06 -0.0065663046 0 14770200 -0.0065663069 -0.0065663069 9.8463331e-08 2.2877383e-06 -4.9481792e-07 -1.4975304e-06 -0.0065663069 0 14770300 -0.0065663092 -0.0065663092 9.9464995e-08 2.2250633e-06 -4.7987454e-07 -1.4467938e-06 -0.0065663092 0 14770400 -0.0065663114 -0.0065663114 1.0014318e-07 2.1642604e-06 -4.6549267e-07 -1.3983382e-06 -0.0065663114 0 14770500 -0.0065663135 -0.0065663135 1.0052619e-07 2.1052696e-06 -4.5164729e-07 -1.3520437e-06 -0.0065663135 0 14770600 -0.0065663155 -0.0065663155 1.0064033e-07 2.0480331e-06 -4.3831462e-07 -1.3077975e-06 -0.0065663155 0 14770700 -0.0065663175 -0.0065663175 1.0050989e-07 1.9924949e-06 -4.2547216e-07 -1.2654931e-06 -0.0065663175 0 14770800 -0.0065663193 -0.0065663193 1.001574e-07 1.9386009e-06 -4.1309848e-07 -1.2250302e-06 -0.0065663193 0 14770900 -0.0065663211 -0.0065663211 9.9603682e-08 1.8862988e-06 -4.0117329e-07 -1.1863145e-06 -0.0065663211 0 14771000 -0.0065663229 -0.0065663229 9.8867999e-08 1.835538e-06 -3.8967729e-07 -1.1492567e-06 -0.0065663229 0 14771100 -0.0065663246 -0.0065663246 9.7968183e-08 1.7862696e-06 -3.7859213e-07 -1.1137729e-06 -0.0065663246 0 14771200 -0.0065663262 -0.0065663262 9.6920692e-08 1.7384464e-06 -3.6790039e-07 -1.0797839e-06 -0.0065663262 0 14771300 -0.0065663278 -0.0065663278 9.5740743e-08 1.6920226e-06 -3.575855e-07 -1.0472148e-06 -0.0065663278 0 14771400 -0.0065663293 -0.0065663293 9.4442373e-08 1.646954e-06 -3.476317e-07 -1.0159952e-06 -0.0065663293 0 14771500 -0.0065663307 -0.0065663307 9.3038555e-08 1.603198e-06 -3.3802397e-07 -9.8605832e-07 -0.0065663307 0 14771600 -0.0065663322 -0.0065663322 9.1541262e-08 1.5607131e-06 -3.2874805e-07 -9.573413e-07 -0.0065663322 0 14771700 -0.0065663335 -0.0065663335 8.9961499e-08 1.5194595e-06 -3.1979035e-07 -9.2978469e-07 -0.0065663335 0 14771800 -0.0065663349 -0.0065663349 8.830944e-08 1.4793986e-06 -3.1113789e-07 -9.0333235e-07 -0.0065663349 0 14771900 -0.0065663362 -0.0065663362 8.6594423e-08 1.4404928e-06 -3.0277838e-07 -8.7793117e-07 -0.0065663362 0 14772000 -0.0065663374 -0.0065663374 8.4825064e-08 1.4027062e-06 -2.9470004e-07 -8.5353096e-07 -0.0065663374 0 14772100 -0.0065663387 -0.0065663387 8.3009271e-08 1.3660037e-06 -2.8689164e-07 -8.3008428e-07 -0.0065663387 0 14772200 -0.0065663399 -0.0065663399 8.1154308e-08 1.3303516e-06 -2.7934253e-07 -8.0754618e-07 -0.0065663399 0 14772300 -0.006566341 -0.006566341 7.9266857e-08 1.2957172e-06 -2.7204248e-07 -7.8587417e-07 -0.006566341 0 14772400 -0.0065663421 -0.0065663421 7.7353018e-08 1.2620688e-06 -2.6498177e-07 -7.6502802e-07 -0.0065663421 0 14772500 -0.0065663432 -0.0065663432 7.5418395e-08 1.2293759e-06 -2.5815109e-07 -7.4496967e-07 -0.0065663432 0 14772600 -0.0065663443 -0.0065663443 7.346811e-08 1.1976089e-06 -2.515416e-07 -7.2566301e-07 -0.0065663443 0 14772700 -0.0065663454 -0.0065663454 7.1506853e-08 1.1667392e-06 -2.4514479e-07 -7.0707384e-07 -0.0065663454 0 14772800 -0.0065663464 -0.0065663464 6.9538888e-08 1.136739e-06 -2.3895258e-07 -6.891698e-07 -0.0065663464 0 14772900 -0.0065663474 -0.0065663474 6.7568114e-08 1.1075817e-06 -2.3295723e-07 -6.7192013e-07 -0.0065663474 0 14773000 -0.0065663483 -0.0065663483 6.5598061e-08 1.0792412e-06 -2.2715134e-07 -6.5529572e-07 -0.0065663483 0 14773100 -0.0065663493 -0.0065663493 6.3631954e-08 1.0516926e-06 -2.2152783e-07 -6.3926893e-07 -0.0065663493 0 14773200 -0.0065663502 -0.0065663502 6.1672708e-08 1.0249116e-06 -2.1607991e-07 -6.2381352e-07 -0.0065663502 0 14773300 -0.0065663511 -0.0065663511 5.9722959e-08 9.988746e-07 -2.1080113e-07 -6.089046e-07 -0.0065663511 0 14773400 -0.006566352 -0.006566352 5.7785084e-08 9.7355905e-07 -2.0568526e-07 -5.9451854e-07 -0.006566352 0 14773500 -0.0065663529 -0.0065663529 5.5861219e-08 9.4894291e-07 -2.0072638e-07 -5.8063288e-07 -0.0065663529 0 14773600 -0.0065663537 -0.0065663537 5.39533e-08 9.2500495e-07 -1.9591878e-07 -5.6722627e-07 -0.0065663537 0 14773700 -0.0065663546 -0.0065663546 5.2063026e-08 9.0172456e-07 -1.9125704e-07 -5.5427843e-07 -0.0065663546 0 14773800 -0.0065663554 -0.0065663554 5.0191933e-08 8.7908183e-07 -1.8673592e-07 -5.4177012e-07 -0.0065663554 0 14773900 -0.0065663562 -0.0065663562 4.8341387e-08 8.5705752e-07 -1.823504e-07 -5.2968295e-07 -0.0065663562 0 14774000 -0.006566357 -0.006566357 4.6512574e-08 8.3563293e-07 -1.7809571e-07 -5.1799951e-07 -0.006566357 0 14774100 -0.0065663578 -0.0065663578 4.4706545e-08 8.1479004e-07 -1.7396722e-07 -5.0670318e-07 -0.0065663578 0 14774200 -0.0065663585 -0.0065663585 4.2924225e-08 7.9451136e-07 -1.6996053e-07 -4.9577816e-07 -0.0065663585 0 14774300 -0.0065663593 -0.0065663593 4.1166394e-08 7.7477998e-07 -1.6607139e-07 -4.852094e-07 -0.0065663593 0 14774400 -0.00656636 -0.00656636 3.9433738e-08 7.5557951e-07 -1.6229574e-07 -4.7498256e-07 -0.00656636 0 14774500 -0.0065663607 -0.0065663607 3.7726819e-08 7.368941e-07 -1.5862967e-07 -4.6508398e-07 -0.0065663607 0 14774600 -0.0065663614 -0.0065663614 3.604611e-08 7.187084e-07 -1.5506943e-07 -4.5550064e-07 -0.0065663614 0 14774700 -0.0065663621 -0.0065663621 3.4392003e-08 7.0100756e-07 -1.5161142e-07 -4.4622014e-07 -0.0065663621 0 14774800 -0.0065663628 -0.0065663628 3.2764814e-08 6.837772e-07 -1.4825216e-07 -4.372306e-07 -0.0065663628 0 14774900 -0.0065663635 -0.0065663635 3.1164752e-08 6.6700336e-07 -1.4498835e-07 -4.2852075e-07 -0.0065663635 0 14775000 -0.0065663642 -0.0065663642 2.9591993e-08 6.5067257e-07 -1.4181678e-07 -4.2007981e-07 -0.0065663642 0 14775100 -0.0065663649 -0.0065663649 2.8046646e-08 6.3477177e-07 -1.3873437e-07 -4.1189746e-07 -0.0065663649 0 14775200 -0.0065663655 -0.0065663655 2.6528742e-08 6.1928829e-07 -1.3573816e-07 -4.039639e-07 -0.0065663655 0 14775300 -0.0065663662 -0.0065663662 2.5038275e-08 6.0420989e-07 -1.3282533e-07 -3.9626973e-07 -0.0065663662 0 14775400 -0.0065663668 -0.0065663668 2.3575205e-08 5.8952471e-07 -1.2999312e-07 -3.8880598e-07 -0.0065663668 0 14775500 -0.0065663674 -0.0065663674 2.2139439e-08 5.7522126e-07 -1.2723889e-07 -3.8156405e-07 -0.0065663674 0 14775600 -0.006566368 -0.006566368 2.0730836e-08 5.6128841e-07 -1.2456013e-07 -3.7453577e-07 -0.006566368 0 14775700 -0.0065663686 -0.0065663686 1.9349229e-08 5.4771536e-07 -1.2195439e-07 -3.6771329e-07 -0.0065663686 0 14775800 -0.0065663693 -0.0065663693 1.7994416e-08 5.3449167e-07 -1.194193e-07 -3.6108912e-07 -0.0065663693 0 14775900 -0.0065663698 -0.0065663698 1.6666182e-08 5.2160723e-07 -1.1695263e-07 -3.5465605e-07 -0.0065663698 0 14776000 -0.0065663704 -0.0065663704 1.5364281e-08 5.0905223e-07 -1.1455217e-07 -3.4840722e-07 -0.0065663704 0 14776100 -0.006566371 -0.006566371 1.4088432e-08 4.9681719e-07 -1.1221583e-07 -3.4233606e-07 -0.006566371 0 14776200 -0.0065663716 -0.0065663716 1.2838338e-08 4.8489288e-07 -1.099416e-07 -3.3643626e-07 -0.0065663716 0 14776300 -0.0065663722 -0.0065663722 1.1613713e-08 4.732704e-07 -1.077275e-07 -3.3070176e-07 -0.0065663722 0 14776400 -0.0065663727 -0.0065663727 1.0414214e-08 4.6194112e-07 -1.0557166e-07 -3.2512681e-07 -0.0065663727 0 14776500 -0.0065663733 -0.0065663733 9.2395076e-09 4.5089665e-07 -1.0347227e-07 -3.1970585e-07 -0.0065663733 0 14776600 -0.0065663739 -0.0065663739 8.0892458e-09 4.4012886e-07 -1.0142758e-07 -3.1443354e-07 -0.0065663739 0 14776700 -0.0065663744 -0.0065663744 6.9630803e-09 4.2962993e-07 -9.94359e-08 -3.0930479e-07 -0.0065663744 0 14776800 -0.0065663749 -0.0065663749 5.8606325e-09 4.1939221e-07 -9.7495596e-08 -3.0431472e-07 -0.0065663749 0 14776900 -0.0065663755 -0.0065663755 4.781538e-09 4.0940832e-07 -9.5605094e-08 -2.9945861e-07 -0.0065663755 0 14777000 -0.006566376 -0.006566376 3.7254141e-09 3.996711e-07 -9.3762894e-08 -2.9473196e-07 -0.006566376 0 14777100 -0.0065663765 -0.0065663765 2.691886e-09 3.901736e-07 -9.1967517e-08 -2.9013043e-07 -0.0065663765 0 14777200 -0.0065663771 -0.0065663771 1.6805607e-09 3.8090911e-07 -9.0217549e-08 -2.8564988e-07 -0.0065663771 0 14777300 -0.0065663776 -0.0065663776 6.9105392e-10 3.7187108e-07 -8.8511629e-08 -2.8128628e-07 -0.0065663776 0 14777400 -0.0065663781 -0.0065663781 -2.7702105e-10 3.630532e-07 -8.6848437e-08 -2.7703583e-07 -0.0065663781 0 14777500 -0.0065663786 -0.0065663786 -1.2240631e-09 3.5444935e-07 -8.5226707e-08 -2.7289483e-07 -0.0065663786 0 14777600 -0.0065663791 -0.0065663791 -2.1504426e-09 3.4605357e-07 -8.3645194e-08 -2.688597e-07 -0.0065663791 0 14777700 -0.0065663796 -0.0065663796 -3.0565635e-09 3.3786009e-07 -8.2102718e-08 -2.6492706e-07 -0.0065663796 0 14777800 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-0.0065663844 -0.0065663844 -1.1087077e-08 2.6590143e-07 -6.8590117e-08 -2.3057255e-07 -0.0065663844 0 14778800 -0.0065663849 -0.0065663849 -1.1795183e-08 2.5959888e-07 -6.7408995e-08 -2.2757544e-07 -0.0065663849 0 14778900 -0.0065663854 -0.0065663854 -1.2487444e-08 2.5344158e-07 -6.6255374e-08 -2.2464854e-07 -0.0065663854 0 14779000 -0.0065663858 -0.0065663858 -1.3164205e-08 2.4742564e-07 -6.5128476e-08 -2.2178978e-07 -0.0065663858 0 14779068 -0.0065663861 -0.0065663861 -1.361571e-08 2.4341363e-07 -6.437706e-08 -2.198837e-07 -0.0065663861 0 Loop time of 44.0469 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656626606325 -0.00656638613369 -0.00656638613824 Force two-norm initial, final = 3.24437e-05 2.1321e-06 Force max component initial, final = 2.58685e-05 3.95664e-07 Final line search alpha, max atom move = 1 3.95664e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.51 | 39.51 | 39.51 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2374 | 1.2374 | 1.2374 | 0.0 | 2.81 Output | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.01 Modify | 0.071981 | 0.071981 | 0.071981 | 0.0 | 0.16 Other | | 3.224 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14779068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14779068 -0.0065642817 -0.0065642817 0.0027581357 -0.0052592185 0.0039343581 0.0095992674 -0.0065642817 0 14779100 -0.0065642895 -0.0065642895 2.7653865e-05 -0.00095050099 0.0004284231 0.00060503949 -0.0065642895 0 14779200 -0.0065642939 -0.0065642939 2.0732516e-07 2.8578157e-06 3.600426e-07 -2.5958829e-06 -0.0065642939 0 14779300 -0.006564298 -0.006564298 2.1218202e-07 4.7624842e-06 -1.4201601e-06 -2.7057781e-06 -0.006564298 0 14779400 -0.0065643019 -0.0065643019 2.1661649e-07 4.6344024e-06 -1.3813959e-06 -2.603157e-06 -0.0065643019 0 14779500 -0.0065643057 -0.0065643057 2.202498e-07 4.5051009e-06 -1.3387987e-06 -2.5055528e-06 -0.0065643057 0 14779600 -0.0065643092 -0.0065643092 2.2315073e-07 4.3798784e-06 -1.2977959e-06 -2.4126303e-06 -0.0065643092 0 14779700 -0.0065643126 -0.0065643126 2.2538296e-07 4.2586093e-06 -1.2583316e-06 -2.3241288e-06 -0.0065643126 0 14779800 -0.0065643158 -0.0065643158 2.270054e-07 4.1411579e-06 -1.2203376e-06 -2.2398041e-06 -0.0065643158 0 14779900 -0.0065643189 -0.0065643189 2.2807244e-07 4.0273934e-06 -1.1837495e-06 -2.1594266e-06 -0.0065643189 0 14780000 -0.0065643218 -0.0065643218 2.2863442e-07 3.9171899e-06 -1.1485057e-06 -2.0827809e-06 -0.0065643218 0 14780100 -0.0065643246 -0.0065643246 2.2873777e-07 3.810426e-06 -1.1145482e-06 -2.0096645e-06 -0.0065643246 0 14780200 -0.0065643273 -0.0065643273 2.2842542e-07 3.7069847e-06 -1.0818216e-06 -1.9398868e-06 -0.0065643273 0 14780300 -0.0065643299 -0.0065643299 2.2773698e-07 3.6067534e-06 -1.0502733e-06 -1.8732691e-06 -0.0065643299 0 14780400 -0.0065643323 -0.0065643323 2.2670899e-07 3.5096234e-06 -1.0198534e-06 -1.809643e-06 -0.0065643323 0 14780500 -0.0065643347 -0.0065643347 2.2537518e-07 3.41549e-06 -9.9051429e-07 -1.7488501e-06 -0.0065643347 0 14780600 -0.0065643369 -0.0065643369 2.2376664e-07 3.3242522e-06 -9.6221081e-07 -1.6907415e-06 -0.0065643369 0 14780700 -0.0065643391 -0.0065643391 2.2191203e-07 3.2358129e-06 -9.3489997e-07 -1.6351769e-06 -0.0065643391 0 14780800 -0.0065643412 -0.0065643412 2.1983774e-07 3.1500782e-06 -9.0854078e-07 -1.5820242e-06 -0.0065643412 0 14780900 -0.0065643432 -0.0065643432 2.1756808e-07 3.0669576e-06 -8.8309428e-07 -1.5311591e-06 -0.0065643432 0 14781000 -0.0065643451 -0.0065643451 2.1512539e-07 2.986364e-06 -8.5852332e-07 -1.4824645e-06 -0.0065643451 0 14781100 -0.0065643469 -0.0065643469 2.1253026e-07 2.9082132e-06 -8.3479249e-07 -1.4358299e-06 -0.0065643469 0 14781200 -0.0065643487 -0.0065643487 2.0980158e-07 2.832424e-06 -8.1186806e-07 -1.3911512e-06 -0.0065643487 0 14781300 -0.0065643504 -0.0065643504 2.0695672e-07 2.7589183e-06 -7.8971786e-07 -1.3483303e-06 -0.0065643504 0 14781400 -0.006564352 -0.006564352 2.040116e-07 2.6876206e-06 -7.6831119e-07 -1.3072746e-06 -0.006564352 0 14781500 -0.0065643536 -0.0065643536 2.0098082e-07 2.618458e-06 -7.4761878e-07 -1.2678968e-06 -0.0065643536 0 14781600 -0.0065643551 -0.0065643551 1.9787777e-07 2.5513603e-06 -7.2761266e-07 -1.2301143e-06 -0.0065643551 0 14781700 -0.0065643566 -0.0065643566 1.947147e-07 2.4862597e-06 -7.0826616e-07 -1.1938494e-06 -0.0065643566 0 14781800 -0.006564358 -0.006564358 1.915028e-07 2.4230907e-06 -6.8955377e-07 -1.1590285e-06 -0.006564358 0 14781900 -0.0065643594 -0.0065643594 1.8825232e-07 2.3617903e-06 -6.7145114e-07 -1.1255822e-06 -0.0065643594 0 14782000 -0.0065643607 -0.0065643607 1.8497259e-07 2.3022975e-06 -6.53935e-07 -1.0934448e-06 -0.0065643607 0 14782100 -0.006564362 -0.006564362 1.816721e-07 2.2445536e-06 -6.369831e-07 -1.0625542e-06 -0.006564362 0 14782200 -0.0065643633 -0.0065643633 1.7835859e-07 2.1885018e-06 -6.2057414e-07 -1.0328518e-06 -0.0065643633 0 14782300 -0.0065643645 -0.0065643645 1.750391e-07 2.1340872e-06 -6.046878e-07 -1.0042821e-06 -0.0065643645 0 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-0.0065643748 1.4265187e-07 1.66921e-06 -4.7066522e-07 -7.7058919e-07 -0.0065643748 0 14783400 -0.0065643757 -0.0065643757 1.395748e-07 1.6296856e-06 -4.5940709e-07 -7.5155413e-07 -0.0065643757 0 14783500 -0.0065643765 -0.0065643765 1.3653708e-07 1.5912709e-06 -4.4848496e-07 -7.3317469e-07 -0.0065643765 0 14783600 -0.0065643774 -0.0065643774 1.3354027e-07 1.553931e-06 -4.3788711e-07 -7.1542307e-07 -0.0065643774 0 14783700 -0.0065643782 -0.0065643782 1.3058571e-07 1.5176323e-06 -4.2760228e-07 -6.9827285e-07 -0.0065643782 0 14783800 -0.006564379 -0.006564379 1.2767451e-07 1.4823421e-06 -4.1761967e-07 -6.816989e-07 -0.006564379 0 14783900 -0.0065643798 -0.0065643798 1.2480762e-07 1.4480291e-06 -4.0792889e-07 -6.6567732e-07 -0.0065643798 0 14784000 -0.0065643805 -0.0065643805 1.2198582e-07 1.4146628e-06 -3.9851995e-07 -6.501854e-07 -0.0065643805 0 14784100 -0.0065643813 -0.0065643813 1.1920971e-07 1.3822139e-06 -3.8938328e-07 -6.3520149e-07 -0.0065643813 0 14784200 -0.006564382 -0.006564382 1.1647977e-07 1.350654e-06 -3.8050966e-07 -6.2070499e-07 -0.006564382 0 14784300 -0.0065643827 -0.0065643827 1.1379634e-07 1.3199555e-06 -3.7189023e-07 -6.0667629e-07 -0.0065643827 0 14784400 -0.0065643834 -0.0065643834 1.1115964e-07 1.2900921e-06 -3.6351645e-07 -5.9309671e-07 -0.0065643834 0 14784500 -0.0065643841 -0.0065643841 1.0856978e-07 1.2610379e-06 -3.5538014e-07 -5.7994845e-07 -0.0065643841 0 14784600 -0.0065643848 -0.0065643848 1.0602679e-07 1.2327683e-06 -3.4747342e-07 -5.6721451e-07 -0.0065643848 0 14784700 -0.0065643854 -0.0065643854 1.0353058e-07 1.2052592e-06 -3.3978868e-07 -5.5487873e-07 -0.0065643854 0 14784800 -0.0065643861 -0.0065643861 1.0108102e-07 1.1784873e-06 -3.3231863e-07 -5.4292564e-07 -0.0065643861 0 14784900 -0.0065643867 -0.0065643867 9.8677881e-08 1.1524304e-06 -3.2505621e-07 -5.3134053e-07 -0.0065643867 0 14785000 -0.0065643873 -0.0065643873 9.6320863e-08 1.1270666e-06 -3.1799469e-07 -5.2010932e-07 -0.0065643873 0 14785100 -0.0065643879 -0.0065643879 9.4009638e-08 1.102375e-06 -3.1112753e-07 -5.0921859e-07 -0.0065643879 0 14785200 -0.0065643885 -0.0065643885 9.1743801e-08 1.0783354e-06 -3.0444844e-07 -4.9865551e-07 -0.0065643885 0 14785300 -0.0065643891 -0.0065643891 8.952292e-08 1.0549279e-06 -2.9795137e-07 -4.8840782e-07 -0.0065643891 0 14785400 -0.0065643897 -0.0065643897 8.734649e-08 1.0321338e-06 -2.9163051e-07 -4.7846382e-07 -0.0065643897 0 14785500 -0.0065643902 -0.0065643902 8.5214008e-08 1.0099345e-06 -2.8548022e-07 -4.688123e-07 -0.0065643902 0 14785600 -0.0065643908 -0.0065643908 8.3124926e-08 9.8831241e-07 -2.7949508e-07 -4.5944255e-07 -0.0065643908 0 14785700 -0.0065643914 -0.0065643914 8.1078648e-08 9.6725018e-07 -2.736699e-07 -4.5034433e-07 -0.0065643914 0 14785800 -0.0065643919 -0.0065643919 7.9074593e-08 9.4673122e-07 -2.6799961e-07 -4.4150784e-07 -0.0065643919 0 14785900 -0.0065643924 -0.0065643924 7.7112123e-08 9.2673942e-07 -2.6247936e-07 -4.3292369e-07 -0.0065643924 0 14786000 -0.0065643929 -0.0065643929 7.5190609e-08 9.0725919e-07 -2.5710446e-07 -4.245829e-07 -0.0065643929 0 14786100 -0.0065643935 -0.0065643935 7.330938e-08 8.8827543e-07 -2.5187043e-07 -4.1647686e-07 -0.0065643935 0 14786200 -0.006564394 -0.006564394 7.1467787e-08 8.6977356e-07 -2.4677287e-07 -4.0859734e-07 -0.006564394 0 14786300 -0.0065643945 -0.0065643945 6.966515e-08 8.5173943e-07 -2.4180757e-07 -4.0093641e-07 -0.0065643945 0 14786400 -0.006564395 -0.006564395 6.7900782e-08 8.3415935e-07 -2.3697049e-07 -3.9348652e-07 -0.006564395 0 14786500 -0.0065643954 -0.0065643954 6.6174001e-08 8.1702009e-07 -2.3225769e-07 -3.8624039e-07 -0.0065643954 0 14786600 -0.0065643959 -0.0065643959 6.4484116e-08 8.0030881e-07 -2.276654e-07 -3.7919106e-07 -0.0065643959 0 14786700 -0.0065643964 -0.0065643964 6.2830423e-08 7.840131e-07 -2.2318997e-07 -3.7233186e-07 -0.0065643964 0 14786800 -0.0065643969 -0.0065643969 6.1212248e-08 7.6812093e-07 -2.1882784e-07 -3.6565634e-07 -0.0065643969 0 14786900 -0.0065643973 -0.0065643973 5.9628891e-08 7.5262068e-07 -2.1457563e-07 -3.5915838e-07 -0.0065643973 0 14787000 -0.0065643978 -0.0065643978 5.8079655e-08 7.3750104e-07 -2.1043002e-07 -3.5283205e-07 -0.0065643978 0 14787100 -0.0065643982 -0.0065643982 5.6563864e-08 7.2275112e-07 -2.0638785e-07 -3.4667167e-07 -0.0065643982 0 14787200 -0.0065643987 -0.0065643987 5.5080833e-08 7.0836032e-07 -2.0244604e-07 -3.4067178e-07 -0.0065643987 0 14787300 -0.0065643991 -0.0065643991 5.3629881e-08 6.9431841e-07 -1.9860161e-07 -3.3482715e-07 -0.0065643991 0 14787400 -0.0065643995 -0.0065643995 5.2210349e-08 6.8061546e-07 -1.9485169e-07 -3.2913273e-07 -0.0065643995 0 14787500 -0.0065643999 -0.0065643999 5.0821566e-08 6.6724187e-07 -1.9119351e-07 -3.2358367e-07 -0.0065643999 0 14787600 -0.0065644004 -0.0065644004 4.9462879e-08 6.541883e-07 -1.8762436e-07 -3.181753e-07 -0.0065644004 0 14787700 -0.0065644008 -0.0065644008 4.8133629e-08 6.4144575e-07 -1.8414169e-07 -3.1290318e-07 -0.0065644008 0 14787800 -0.0065644012 -0.0065644012 4.6833198e-08 6.2900548e-07 -1.8074294e-07 -3.0776295e-07 -0.0065644012 0 14787900 -0.0065644016 -0.0065644016 4.5560946e-08 6.1685899e-07 -1.774257e-07 -3.0275046e-07 -0.0065644016 0 14788000 -0.006564402 -0.006564402 4.4316245e-08 6.049981e-07 -1.7418762e-07 -2.9786174e-07 -0.006564402 0 14788100 -0.0065644024 -0.0065644024 4.309848e-08 5.9341483e-07 -1.7102645e-07 -2.9309295e-07 -0.0065644024 0 14788200 -0.0065644028 -0.0065644028 4.1907067e-08 5.8210149e-07 -1.6793996e-07 -2.8844034e-07 -0.0065644028 0 14788300 -0.0065644032 -0.0065644032 4.0741401e-08 5.710506e-07 -1.6492603e-07 -2.8390036e-07 -0.0065644032 0 14788400 -0.0065644036 -0.0065644036 3.9600903e-08 5.602549e-07 -1.6198261e-07 -2.7946958e-07 -0.0065644036 0 14788500 -0.0065644039 -0.0065644039 3.8485001e-08 5.4970738e-07 -1.5910771e-07 -2.7514467e-07 -0.0065644039 0 14788600 -0.0065644043 -0.0065644043 3.7393136e-08 5.3940123e-07 -1.5629938e-07 -2.7092244e-07 -0.0065644043 0 14788700 -0.0065644047 -0.0065644047 3.6324762e-08 5.2932984e-07 -1.5355577e-07 -2.6679979e-07 -0.0065644047 0 14788800 -0.0065644051 -0.0065644051 3.5279321e-08 5.1948682e-07 -1.5087507e-07 -2.6277379e-07 -0.0065644051 0 14788900 -0.0065644054 -0.0065644054 3.42563e-08 5.0986596e-07 -1.4825552e-07 -2.5884154e-07 -0.0065644054 0 14789000 -0.0065644058 -0.0065644058 3.3255176e-08 5.0046123e-07 -1.4569543e-07 -2.5500027e-07 -0.0065644058 0 14789068 -0.006564406 -0.006564406 3.2586667e-08 4.941865e-07 -1.4398769e-07 -2.5243881e-07 -0.006564406 0 Loop time of 44.102 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656428172241 -0.00656440601646 -0.00656440602003 Force two-norm initial, final = 3.14417e-05 1.88935e-06 Force max component initial, final = 2.53398e-05 3.19711e-07 Final line search alpha, max atom move = 1 3.19711e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.046 | 40.046 | 40.046 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92774 | 0.92774 | 0.92774 | 0.0 | 2.10 Output | 0.040284 | 0.040284 | 0.040284 | 0.0 | 0.09 Modify | 0.051724 | 0.051724 | 0.051724 | 0.0 | 0.12 Other | | 3.036 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14789068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14789068 -0.0065620419 -0.0065620419 0.0031941216 -0.0039061514 0.0034692153 0.010019301 -0.0065620419 0 14789082 -0.0065620474 -0.0065620474 0.00048868017 -0.0024579216 0.00093511524 0.0029888468 -0.0065620474 0 Loop time of 0.06902 on 1 procs for 14 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656204187605 -0.00656204737341 -0.00656204737341 Force two-norm initial, final = 3.06017e-05 1.24934e-05 Force max component initial, final = 2.64532e-05 7.89084e-06 Final line search alpha, max atom move = 0.5 3.94542e-06 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06787 | 0.06787 | 0.06787 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.03 Other | | 0.0008483 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14789082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14789082 -0.0065599919 -0.0065599919 0.0032556173 -0.0061216435 0.0041984236 0.011690072 -0.0065599919 0 14789100 -0.0065600028 -0.0065600028 0.00024204509 -0.0025573104 0.00095982898 0.0023236167 -0.0065600028 0 14789200 -0.0065600173 -0.0065600173 1.8251774e-07 8.1221417e-06 -2.7859599e-07 -7.2959925e-06 -0.0065600173 0 14789300 -0.0065600302 -0.0065600302 2.1832558e-07 1.2959582e-05 -4.6249059e-06 -7.6796996e-06 -0.0065600302 0 14789400 -0.0065600425 -0.0065600425 2.5070188e-07 1.2584386e-05 -4.4825198e-06 -7.3497603e-06 -0.0065600425 0 14789500 -0.0065600541 -0.0065600541 2.7955453e-07 1.2209124e-05 -4.3326397e-06 -7.0378206e-06 -0.0065600541 0 14789600 -0.0065600651 -0.0065600651 3.0517761e-07 1.1847008e-05 -4.1889833e-06 -6.7424914e-06 -0.0065600651 0 14789700 -0.0065600755 -0.0065600755 3.2783842e-07 1.1497556e-05 -4.0512806e-06 -6.4627598e-06 -0.0065600755 0 14789800 -0.0065600854 -0.0065600854 3.4778363e-07 1.1160272e-05 -3.9192386e-06 -6.197682e-06 -0.0065600854 0 14789900 -0.0065600947 -0.0065600947 3.6524083e-07 1.083468e-05 -3.7925808e-06 -5.9463764e-06 -0.0065600947 0 14790000 -0.0065601036 -0.0065601036 3.8042e-07 1.0520326e-05 -3.6710462e-06 -5.7080194e-06 -0.0065601036 0 14790100 -0.006560112 -0.006560112 3.9351486e-07 1.0216775e-05 -3.5543888e-06 -5.4818413e-06 -0.006560112 0 14790200 -0.00656012 -0.00656012 4.047041e-07 9.923611e-06 -3.442376e-06 -5.2671227e-06 -0.00656012 0 14790300 -0.0065601277 -0.0065601277 4.1415249e-07 9.6404364e-06 -3.3347881e-06 -5.0631907e-06 -0.0065601277 0 14790400 -0.0065601349 -0.0065601349 4.22012e-07 9.3668697e-06 -3.2314177e-06 -4.869416e-06 -0.0065601349 0 14790500 -0.0065601418 -0.0065601418 4.2842269e-07 9.1025459e-06 -3.1320683e-06 -4.6852095e-06 -0.0065601418 0 14790600 -0.0065601484 -0.0065601484 4.3351371e-07 8.8471156e-06 -3.0365544e-06 -4.51002e-06 -0.0065601484 0 14790700 -0.0065601546 -0.0065601546 4.3740404e-07 8.6002436e-06 -2.9447001e-06 -4.3433314e-06 -0.0065601546 0 14790800 -0.0065601606 -0.0065601606 4.4020333e-07 8.3616092e-06 -2.856339e-06 -4.1846602e-06 -0.0065601606 0 14790900 -0.0065601663 -0.0065601663 4.4201253e-07 8.1309046e-06 -2.7713136e-06 -4.0335534e-06 -0.0065601663 0 14791000 -0.0065601717 -0.0065601717 4.4292464e-07 7.9078349e-06 -2.6894745e-06 -3.8895865e-06 -0.0065601717 0 14791100 -0.0065601769 -0.0065601769 4.4302525e-07 7.6921172e-06 -2.61068e-06 -3.7523614e-06 -0.0065601769 0 14791200 -0.0065601818 -0.0065601818 4.4239314e-07 7.4834802e-06 -2.534796e-06 -3.6215048e-06 -0.0065601818 0 14791300 -0.0065601866 -0.0065601866 4.4110078e-07 7.2816638e-06 -2.4616949e-06 -3.4966665e-06 -0.0065601866 0 14791400 -0.0065601911 -0.0065601911 4.3921477e-07 7.0864181e-06 -2.3912559e-06 -3.3775179e-06 -0.0065601911 0 14791500 -0.0065601955 -0.0065601955 4.3679641e-07 6.8975035e-06 -2.323364e-06 -3.2637502e-06 -0.0065601955 0 14791600 -0.0065601996 -0.0065601996 4.3390193e-07 6.7146899e-06 -2.2579103e-06 -3.1550738e-06 -0.0065601996 0 14791700 -0.0065602036 -0.0065602036 4.3058305e-07 6.5377566e-06 -2.194791e-06 -3.0512164e-06 -0.0065602036 0 14791800 -0.0065602074 -0.0065602074 4.2688718e-07 6.3664913e-06 -2.1339076e-06 -2.9519222e-06 -0.0065602074 0 14791900 -0.0065602111 -0.0065602111 4.2285786e-07 6.2006905e-06 -2.0751664e-06 -2.8569505e-06 -0.0065602111 0 14792000 -0.0065602147 -0.0065602147 4.1853498e-07 6.0401583e-06 -2.0184781e-06 -2.7660753e-06 -0.0065602147 0 14792100 -0.006560218 -0.006560218 4.1395512e-07 5.8847069e-06 -1.9637579e-06 -2.6790837e-06 -0.006560218 0 14792200 -0.0065602213 -0.0065602213 4.0915174e-07 5.7341557e-06 -1.9109249e-06 -2.5957755e-06 -0.0065602213 0 14792300 -0.0065602244 -0.0065602244 4.0415546e-07 5.5883309e-06 -1.8599023e-06 -2.5159622e-06 -0.0065602244 0 14792400 -0.0065602275 -0.0065602275 3.989943e-07 5.4470658e-06 -1.8106167e-06 -2.4394662e-06 -0.0065602275 0 14792500 -0.0065602304 -0.0065602304 3.9369383e-07 5.3101999e-06 -1.7629982e-06 -2.3661202e-06 -0.0065602304 0 14792600 -0.0065602332 -0.0065602332 3.8827739e-07 5.1775789e-06 -1.7169801e-06 -2.2957666e-06 -0.0065602332 0 14792700 -0.0065602359 -0.0065602359 3.8276625e-07 5.0490546e-06 -1.6724989e-06 -2.2282569e-06 -0.0065602359 0 14792800 -0.0065602385 -0.0065602385 3.771798e-07 4.9244843e-06 -1.629494e-06 -2.1634509e-06 -0.0065602385 0 14792900 -0.006560241 -0.006560241 3.7153566e-07 4.8037307e-06 -1.5879074e-06 -2.1012163e-06 -0.006560241 0 14793000 -0.0065602434 -0.0065602434 3.6584982e-07 4.6866618e-06 -1.5476839e-06 -2.0414284e-06 -0.0065602434 0 14793100 -0.0065602458 -0.0065602458 3.6013682e-07 4.5731506e-06 -1.5087707e-06 -1.9839694e-06 -0.0065602458 0 14793200 -0.0065602481 -0.0065602481 3.5440979e-07 4.4630748e-06 -1.4711175e-06 -1.9287279e-06 -0.0065602481 0 14793300 -0.0065602503 -0.0065602503 3.4868062e-07 4.3563168e-06 -1.434676e-06 -1.875599e-06 -0.0065602503 0 14793400 -0.0065602524 -0.0065602524 3.4296004e-07 4.2527633e-06 -1.3994001e-06 -1.824483e-06 -0.0065602524 0 14793500 -0.0065602545 -0.0065602545 3.3725768e-07 4.1523052e-06 -1.3652459e-06 -1.7752863e-06 -0.0065602545 0 14793600 -0.0065602565 -0.0065602565 3.3158223e-07 4.0548377e-06 -1.3321712e-06 -1.7279198e-06 -0.0065602565 0 14793700 -0.0065602584 -0.0065602584 3.2594145e-07 3.9602595e-06 -1.3001356e-06 -1.6822995e-06 -0.0065602584 0 14793800 -0.0065602603 -0.0065602603 3.2034228e-07 3.8684734e-06 -1.2691007e-06 -1.6383459e-06 -0.0065602603 0 14793900 -0.0065602621 -0.0065602621 3.1479088e-07 3.7793855e-06 -1.2390295e-06 -1.5959834e-06 -0.0065602621 0 14794000 -0.0065602639 -0.0065602639 3.0929274e-07 3.6929056e-06 -1.2098865e-06 -1.5551409e-06 -0.0065602639 0 14794100 -0.0065602656 -0.0065602656 3.0385266e-07 3.6089466e-06 -1.181638e-06 -1.5157505e-06 -0.0065602656 0 14794200 -0.0065602673 -0.0065602673 2.9847492e-07 3.5274246e-06 -1.1542515e-06 -1.4777483e-06 -0.0065602673 0 14794300 -0.0065602689 -0.0065602689 2.931632e-07 3.4482588e-06 -1.1276959e-06 -1.4410733e-06 -0.0065602689 0 14794400 -0.0065602705 -0.0065602705 2.8792072e-07 3.3713714e-06 -1.1019413e-06 -1.4056679e-06 -0.0065602705 0 14794500 -0.006560272 -0.006560272 2.8275022e-07 3.2966873e-06 -1.0769592e-06 -1.3714774e-06 -0.006560272 0 14794600 -0.0065602735 -0.0065602735 2.7765406e-07 3.2241341e-06 -1.0527221e-06 -1.3384498e-06 -0.0065602735 0 14794700 -0.006560275 -0.006560275 2.7263421e-07 3.1536421e-06 -1.0292037e-06 -1.3065357e-06 -0.006560275 0 14794800 -0.0065602764 -0.0065602764 2.676923e-07 3.0851439e-06 -1.0063788e-06 -1.2756883e-06 -0.0065602764 0 14794900 -0.0065602778 -0.0065602778 2.6282961e-07 3.0185749e-06 -9.8422308e-07 -1.245863e-06 -0.0065602778 0 14795000 -0.0065602791 -0.0065602791 2.5804721e-07 2.9538723e-06 -9.6271335e-07 -1.2170173e-06 -0.0065602791 0 14795100 -0.0065602804 -0.0065602804 2.5334585e-07 2.8909759e-06 -9.4182723e-07 -1.1891111e-06 -0.0065602804 0 14795200 -0.0065602817 -0.0065602817 2.4872606e-07 2.8298275e-06 -9.2154328e-07 -1.1621061e-06 -0.0065602817 0 14795300 -0.006560283 -0.006560283 2.4418815e-07 2.7703709e-06 -9.0184088e-07 -1.1359656e-06 -0.006560283 0 14795400 -0.0065602842 -0.0065602842 2.3973228e-07 2.712552e-06 -8.8270019e-07 -1.110655e-06 -0.0065602842 0 14795500 -0.0065602854 -0.0065602854 2.3535838e-07 2.6563185e-06 -8.6410218e-07 -1.0861412e-06 -0.0065602854 0 14795600 -0.0065602866 -0.0065602866 2.3106625e-07 2.60162e-06 -8.4602855e-07 -1.0623928e-06 -0.0065602866 0 14795700 -0.0065602877 -0.0065602877 2.2685556e-07 2.5484079e-06 -8.2846169e-07 -1.0393795e-06 -0.0065602877 0 14795800 -0.0065602888 -0.0065602888 2.2272583e-07 2.496635e-06 -8.1138466e-07 -1.0170729e-06 -0.0065602888 0 14795900 -0.0065602899 -0.0065602899 2.1867648e-07 2.4462562e-06 -7.9478119e-07 -9.9544555e-07 -0.0065602899 0 14796000 -0.006560291 -0.006560291 2.1470682e-07 2.3972276e-06 -7.7863561e-07 -9.7447147e-07 -0.006560291 0 14796100 -0.006560292 -0.006560292 2.1081611e-07 2.3495069e-06 -7.6293282e-07 -9.5412574e-07 -0.006560292 0 14796200 -0.006560293 -0.006560293 2.0700346e-07 2.3030534e-06 -7.4765833e-07 -9.3438465e-07 -0.006560293 0 14796300 -0.006560294 -0.006560294 2.0326798e-07 2.2578276e-06 -7.3279814e-07 -9.1522551e-07 -0.006560294 0 14796400 -0.006560295 -0.006560295 1.9960868e-07 2.2137915e-06 -7.1833883e-07 -8.9662665e-07 -0.006560295 0 14796500 -0.006560296 -0.006560296 1.9602452e-07 2.1709084e-06 -7.0426741e-07 -8.7856738e-07 -0.006560296 0 14796600 -0.0065602969 -0.0065602969 1.9251443e-07 2.1291426e-06 -6.9057142e-07 -8.6102791e-07 -0.0065602969 0 14796700 -0.0065602978 -0.0065602978 1.8907729e-07 2.08846e-06 -6.7723883e-07 -8.4398931e-07 -0.0065602978 0 14796800 -0.0065602987 -0.0065602987 1.8571196e-07 2.0488274e-06 -6.6425804e-07 -8.2743346e-07 -0.0065602987 0 14796900 -0.0065602996 -0.0065602996 1.8241725e-07 2.0102127e-06 -6.516179e-07 -8.1134308e-07 -0.0065602996 0 14797000 -0.0065603005 -0.0065603005 1.7919198e-07 1.9725851e-06 -6.3930765e-07 -7.9570156e-07 -0.0065603005 0 14797100 -0.0065603013 -0.0065603013 1.7603491e-07 1.9359147e-06 -6.2731689e-07 -7.8049303e-07 -0.0065603013 0 14797200 -0.0065603022 -0.0065603022 1.7294483e-07 1.9001724e-06 -6.1563564e-07 -7.6570229e-07 -0.0065603022 0 14797300 -0.006560303 -0.006560303 1.699205e-07 1.8653305e-06 -6.0425423e-07 -7.5131477e-07 -0.006560303 0 14797400 -0.0065603038 -0.0065603038 1.6696067e-07 1.8313619e-06 -5.9316337e-07 -7.3731651e-07 -0.0065603038 0 14797500 -0.0065603046 -0.0065603046 1.640641e-07 1.7982405e-06 -5.8235407e-07 -7.2369413e-07 -0.0065603046 0 14797600 -0.0065603054 -0.0065603054 1.6122954e-07 1.7659411e-06 -5.7181768e-07 -7.1043479e-07 -0.0065603054 0 14797700 -0.0065603061 -0.0065603061 1.5845574e-07 1.7344392e-06 -5.6154582e-07 -6.975262e-07 -0.0065603061 0 14797800 -0.0065603069 -0.0065603069 1.5574147e-07 1.7037114e-06 -5.5153043e-07 -6.8495653e-07 -0.0065603069 0 14797900 -0.0065603076 -0.0065603076 1.530855e-07 1.6737347e-06 -5.4176373e-07 -6.7271446e-07 -0.0065603076 0 14798000 -0.0065603083 -0.0065603083 1.504866e-07 1.6444871e-06 -5.3223819e-07 -6.6078909e-07 -0.0065603083 0 14798100 -0.0065603091 -0.0065603091 1.4794356e-07 1.6159472e-06 -5.2294655e-07 -6.4917e-07 -0.0065603091 0 14798200 -0.0065603098 -0.0065603098 1.4545518e-07 1.5880945e-06 -5.1388181e-07 -6.3784713e-07 -0.0065603098 0 14798300 -0.0065603104 -0.0065603104 1.4302026e-07 1.5609088e-06 -5.0503719e-07 -6.2681086e-07 -0.0065603104 0 14798400 -0.0065603111 -0.0065603111 1.4063764e-07 1.534371e-06 -4.9640615e-07 -6.160519e-07 -0.0065603111 0 14798500 -0.0065603118 -0.0065603118 1.3830617e-07 1.5084622e-06 -4.8798236e-07 -6.0556135e-07 -0.0065603118 0 14798600 -0.0065603124 -0.0065603124 1.3602469e-07 1.4831644e-06 -4.7975973e-07 -5.9533065e-07 -0.0065603124 0 14798700 -0.0065603131 -0.0065603131 1.3379208e-07 1.4584601e-06 -4.7173234e-07 -5.8535156e-07 -0.0065603131 0 14798800 -0.0065603137 -0.0065603137 1.3160722e-07 1.4343323e-06 -4.6389451e-07 -5.7561616e-07 -0.0065603137 0 14798900 -0.0065603143 -0.0065603143 1.2946904e-07 1.4107646e-06 -4.5624071e-07 -5.6611681e-07 -0.0065603143 0 14799000 -0.006560315 -0.006560315 1.2737646e-07 1.3877412e-06 -4.487656e-07 -5.5684619e-07 -0.006560315 0 14799082 -0.0065603155 -0.0065603155 1.2569382e-07 1.3692572e-06 -4.4276575e-07 -5.4940998e-07 -0.0065603155 0 Loop time of 44.0038 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655999194371 -0.00656031544491 -0.00656031545093 Force two-norm initial, final = 3.85056e-05 2.4541e-06 Force max component initial, final = 3.08693e-05 5.52995e-07 Final line search alpha, max atom move = 1 5.52995e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.824 | 39.824 | 39.824 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0439 | 1.0439 | 1.0439 | 0.0 | 2.37 Output | 0.023882 | 0.023882 | 0.023882 | 0.0 | 0.05 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.25 Other | | 3.004 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14799082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14799082 -0.0065587385 -0.0065587385 0.002173264 -0.0023691356 0.0020606152 0.0068283124 -0.0065587385 0 14799100 -0.0065587414 -0.0065587414 0.00016268257 -0.0011633031 0.00033664634 0.0013147045 -0.0065587414 0 14799200 -0.0065587447 -0.0065587447 5.0196244e-07 3.99261e-06 -2.5339106e-07 -2.2333316e-06 -0.0065587447 0 14799300 -0.0065587476 -0.0065587476 4.953282e-07 6.0971767e-06 -2.0341836e-06 -2.5770084e-06 -0.0065587476 0 14799400 -0.0065587505 -0.0065587505 4.8796398e-07 5.9433566e-06 -1.9841985e-06 -2.4952661e-06 -0.0065587505 0 14799500 -0.0065587532 -0.0065587532 4.8048102e-07 5.788814e-06 -1.9302535e-06 -2.4171175e-06 -0.0065587532 0 14799600 -0.0065587558 -0.0065587558 4.7291006e-07 5.6391845e-06 -1.8781563e-06 -2.342298e-06 -0.0065587558 0 14799700 -0.0065587583 -0.0065587583 4.6527501e-07 5.4943094e-06 -1.8278487e-06 -2.2706357e-06 -0.0065587583 0 14799800 -0.0065587608 -0.0065587608 4.5759748e-07 5.3540203e-06 -1.7792588e-06 -2.2019691e-06 -0.0065587608 0 14799900 -0.0065587631 -0.0065587631 4.4989698e-07 5.2181552e-06 -1.732318e-06 -2.1361463e-06 -0.0065587631 0 14800000 -0.0065587653 -0.0065587653 4.4219116e-07 5.0865584e-06 -1.6869608e-06 -2.0730242e-06 -0.0065587653 0 14800100 -0.0065587675 -0.0065587675 4.3449585e-07 4.9590801e-06 -1.6431246e-06 -2.0124679e-06 -0.0065587675 0 14800200 -0.0065587696 -0.0065587696 4.2682534e-07 4.8355761e-06 -1.6007498e-06 -1.9543503e-06 -0.0065587696 0 14800300 -0.0065587716 -0.0065587716 4.1919237e-07 4.7159079e-06 -1.5597794e-06 -1.8985514e-06 -0.0065587716 0 14800400 -0.0065587736 -0.0065587736 4.1160837e-07 4.599942e-06 -1.520159e-06 -1.8449579e-06 -0.0065587736 0 14800500 -0.0065587755 -0.0065587755 4.040835e-07 4.4875501e-06 -1.4818365e-06 -1.7934631e-06 -0.0065587755 0 14800600 -0.0065587773 -0.0065587773 3.9662677e-07 4.3786087e-06 -1.4447622e-06 -1.7439662e-06 -0.0065587773 0 14800700 -0.0065587791 -0.0065587791 3.8924616e-07 4.2729988e-06 -1.4088886e-06 -1.6963718e-06 -0.0065587791 0 14800800 -0.0065587808 -0.0065587808 3.8194868e-07 4.170606e-06 -1.3741701e-06 -1.6505899e-06 -0.0065587808 0 14800900 -0.0065587824 -0.0065587824 3.7474046e-07 4.0713201e-06 -1.3405632e-06 -1.6065355e-06 -0.0065587824 0 14801000 -0.006558784 -0.006558784 3.6762683e-07 3.9750349e-06 -1.3080264e-06 -1.5641281e-06 -0.006558784 0 14801100 -0.0065587856 -0.0065587856 3.6061238e-07 3.8816484e-06 -1.2765197e-06 -1.5232915e-06 -0.0065587856 0 14801200 -0.0065587871 -0.0065587871 3.5370104e-07 3.7910619e-06 -1.2460049e-06 -1.4839539e-06 -0.0065587871 0 14801300 -0.0065587886 -0.0065587886 3.4689611e-07 3.7031809e-06 -1.2164456e-06 -1.446047e-06 -0.0065587886 0 14801400 -0.00655879 -0.00655879 3.4020037e-07 3.6179139e-06 -1.1878066e-06 -1.4095062e-06 -0.00655879 0 14801500 -0.0065587914 -0.0065587914 3.3361604e-07 3.535173e-06 -1.1600545e-06 -1.3742704e-06 -0.0065587914 0 14801600 -0.0065587927 -0.0065587927 3.2714492e-07 3.4548734e-06 -1.1331569e-06 -1.3402817e-06 -0.0065587927 0 14801700 -0.006558794 -0.006558794 3.2078839e-07 3.3769335e-06 -1.1070832e-06 -1.3074851e-06 -0.006558794 0 14801800 -0.0065587953 -0.0065587953 3.1454743e-07 3.3012744e-06 -1.0818036e-06 -1.2758285e-06 -0.0065587953 0 14801900 -0.0065587965 -0.0065587965 3.0842268e-07 3.2278204e-06 -1.0572899e-06 -1.2452625e-06 -0.0065587965 0 14802000 -0.0065587977 -0.0065587977 3.0241449e-07 3.1564983e-06 -1.0335147e-06 -1.2157401e-06 -0.0065587977 0 14802100 -0.0065587989 -0.0065587989 2.9652291e-07 3.0872376e-06 -1.0104521e-06 -1.1872168e-06 -0.0065587989 0 14802200 -0.0065588001 -0.0065588001 2.9074775e-07 3.0199704e-06 -9.8807676e-07 -1.1596504e-06 -0.0065588001 0 14802300 -0.0065588012 -0.0065588012 2.850886e-07 2.954631e-06 -9.6636473e-07 -1.1330005e-06 -0.0065588012 0 14802400 -0.0065588023 -0.0065588023 2.7954482e-07 2.8911564e-06 -9.4529288e-07 -1.1072291e-06 -0.0065588023 0 14802500 -0.0065588034 -0.0065588034 2.7411562e-07 2.8294855e-06 -9.2483898e-07 -1.0822997e-06 -0.0065588034 0 14802600 -0.0065588044 -0.0065588044 2.6880003e-07 2.7695596e-06 -9.0498168e-07 -1.0581779e-06 -0.0065588044 0 14802700 -0.0065588054 -0.0065588054 2.6359695e-07 2.711322e-06 -8.8570047e-07 -1.0348307e-06 -0.0065588054 0 14802800 -0.0065588064 -0.0065588064 2.5850515e-07 2.6547179e-06 -8.6697564e-07 -1.0122268e-06 -0.0065588064 0 14802900 -0.0065588074 -0.0065588074 2.5352329e-07 2.5996947e-06 -8.4878824e-07 -9.9033658e-07 -0.0065588074 0 14803000 -0.0065588084 -0.0065588084 2.4864992e-07 2.5462013e-06 -8.3112004e-07 -9.6913151e-07 -0.0065588084 0 14803100 -0.0065588093 -0.0065588093 2.4388354e-07 2.4941887e-06 -8.1395352e-07 -9.4858458e-07 -0.0065588093 0 14803200 -0.0065588102 -0.0065588102 2.3922255e-07 2.4436095e-06 -7.9727181e-07 -9.2867002e-07 -0.0065588102 0 14803300 -0.0065588111 -0.0065588111 2.346653e-07 2.3944178e-06 -7.810587e-07 -9.0936324e-07 -0.0065588111 0 14803400 -0.006558812 -0.006558812 2.3021008e-07 2.3465696e-06 -7.6529858e-07 -8.9064082e-07 -0.006558812 0 14803500 -0.0065588128 -0.0065588128 2.2585514e-07 2.3000222e-06 -7.4997643e-07 -8.7248037e-07 -0.0065588128 0 14803600 -0.0065588137 -0.0065588137 2.2159871e-07 2.2547345e-06 -7.3507779e-07 -8.5486056e-07 -0.0065588137 0 14803700 -0.0065588145 -0.0065588145 2.1743897e-07 2.2106666e-06 -7.2058873e-07 -8.3776098e-07 -0.0065588145 0 14803800 -0.0065588153 -0.0065588153 2.133741e-07 2.1677803e-06 -7.0649586e-07 -8.2116217e-07 -0.0065588153 0 14803900 -0.0065588161 -0.0065588161 2.0940225e-07 2.1260385e-06 -6.9278623e-07 -8.0504553e-07 -0.0065588161 0 14804000 -0.0065588169 -0.0065588169 2.0552158e-07 2.0854055e-06 -6.7944746e-07 -7.8939327e-07 -0.0065588169 0 14804100 -0.0065588176 -0.0065588176 2.0173023e-07 2.0458466e-06 -6.6646752e-07 -7.7418839e-07 -0.0065588176 0 14804200 -0.0065588184 -0.0065588184 1.9802634e-07 2.0073285e-06 -6.5383488e-07 -7.5941466e-07 -0.0065588184 0 14804300 -0.0065588191 -0.0065588191 1.9440805e-07 1.9698191e-06 -6.4153841e-07 -7.4505649e-07 -0.0065588191 0 14804400 -0.0065588199 -0.0065588199 1.9087354e-07 1.933287e-06 -6.2956738e-07 -7.31099e-07 -0.0065588199 0 14804500 -0.0065588206 -0.0065588206 1.8742097e-07 1.8977023e-06 -6.1791145e-07 -7.1752795e-07 -0.0065588206 0 14804600 -0.0065588213 -0.0065588213 1.8404851e-07 1.8630359e-06 -6.0656066e-07 -7.0432969e-07 -0.0065588213 0 14804700 -0.006558822 -0.006558822 1.8075438e-07 1.8292597e-06 -5.9550537e-07 -6.9149116e-07 -0.006558822 0 14804800 -0.0065588226 -0.0065588226 1.7753677e-07 1.7963465e-06 -5.8473633e-07 -6.7899984e-07 -0.0065588226 0 14804900 -0.0065588233 -0.0065588233 1.7439396e-07 1.7642701e-06 -5.7424457e-07 -6.6684369e-07 -0.0065588233 0 14805000 -0.006558824 -0.006558824 1.7132417e-07 1.7330052e-06 -5.6402148e-07 -6.5501125e-07 -0.006558824 0 14805100 -0.0065588246 -0.0065588246 1.6832571e-07 1.7025273e-06 -5.5405872e-07 -6.4349145e-07 -0.0065588246 0 14805200 -0.0065588252 -0.0065588252 1.6539688e-07 1.6728126e-06 -5.4434826e-07 -6.3227373e-07 -0.0065588252 0 14805300 -0.0065588259 -0.0065588259 1.6253603e-07 1.6438383e-06 -5.3488233e-07 -6.2134792e-07 -0.0065588259 0 14805400 -0.0065588265 -0.0065588265 1.5974151e-07 1.6155822e-06 -5.2565346e-07 -6.1070425e-07 -0.0065588265 0 14805500 -0.0065588271 -0.0065588271 1.5701171e-07 1.5880229e-06 -5.166544e-07 -6.003334e-07 -0.0065588271 0 14805600 -0.0065588277 -0.0065588277 1.5434507e-07 1.5611397e-06 -5.0787819e-07 -5.9022634e-07 -0.0065588277 0 14805700 -0.0065588283 -0.0065588283 1.5174003e-07 1.5349126e-06 -4.9931807e-07 -5.8037446e-07 -0.0065588283 0 14805800 -0.0065588288 -0.0065588288 1.4919507e-07 1.5093222e-06 -4.9096753e-07 -5.7076946e-07 -0.0065588288 0 14805900 -0.0065588294 -0.0065588294 1.467087e-07 1.4843498e-06 -4.8282031e-07 -5.6140334e-07 -0.0065588294 0 14806000 -0.00655883 -0.00655883 1.4427947e-07 1.4599772e-06 -4.7487031e-07 -5.5226846e-07 -0.00655883 0 14806100 -0.0065588305 -0.0065588305 1.4190594e-07 1.4361869e-06 -4.6711165e-07 -5.4335744e-07 -0.0065588305 0 14806200 -0.006558831 -0.006558831 1.3958672e-07 1.412962e-06 -4.5953867e-07 -5.3466317e-07 -0.006558831 0 14806300 -0.0065588316 -0.0065588316 1.3732043e-07 1.390286e-06 -4.521459e-07 -5.2617886e-07 -0.0065588316 0 14806400 -0.0065588321 -0.0065588321 1.3510574e-07 1.3681432e-06 -4.4492802e-07 -5.1789792e-07 -0.0065588321 0 14806500 -0.0065588326 -0.0065588326 1.3294134e-07 1.346518e-06 -4.3787992e-07 -5.0981404e-07 -0.0065588326 0 14806600 -0.0065588331 -0.0065588331 1.3082595e-07 1.3253956e-06 -4.3099665e-07 -5.0192113e-07 -0.0065588331 0 14806700 -0.0065588336 -0.0065588336 1.2875834e-07 1.3047618e-06 -4.2427342e-07 -4.9421332e-07 -0.0065588336 0 14806800 -0.0065588341 -0.0065588341 1.2673726e-07 1.2846024e-06 -4.1770559e-07 -4.8668499e-07 -0.0065588341 0 14806900 -0.0065588346 -0.0065588346 1.2476154e-07 1.264904e-06 -4.112887e-07 -4.7933067e-07 -0.0065588346 0 14807000 -0.0065588351 -0.0065588351 1.2283002e-07 1.2456536e-06 -4.050184e-07 -4.7214514e-07 -0.0065588351 0 14807100 -0.0065588356 -0.0065588356 1.2094155e-07 1.2268385e-06 -3.9889052e-07 -4.6512335e-07 -0.0065588356 0 14807200 -0.0065588361 -0.0065588361 1.1909503e-07 1.2084465e-06 -3.9290099e-07 -4.582604e-07 -0.0065588361 0 14807300 -0.0065588365 -0.0065588365 1.1728939e-07 1.1904657e-06 -3.870459e-07 -4.5155163e-07 -0.0065588365 0 14807400 -0.006558837 -0.006558837 1.1552358e-07 1.1728847e-06 -3.8132146e-07 -4.449925e-07 -0.006558837 0 14807500 -0.0065588375 -0.0065588375 1.1379656e-07 1.1556923e-06 -3.7572397e-07 -4.3857862e-07 -0.0065588375 0 14807600 -0.0065588379 -0.0065588379 1.1210734e-07 1.1388777e-06 -3.702499e-07 -4.3230579e-07 -0.0065588379 0 14807700 -0.0065588383 -0.0065588383 1.1045495e-07 1.1224306e-06 -3.6489582e-07 -4.2616993e-07 -0.0065588383 0 14807800 -0.0065588388 -0.0065588388 1.0883844e-07 1.1063408e-06 -3.5965836e-07 -4.2016711e-07 -0.0065588388 0 14807900 -0.0065588392 -0.0065588392 1.0725688e-07 1.0905985e-06 -3.5453432e-07 -4.1429354e-07 -0.0065588392 0 14808000 -0.0065588396 -0.0065588396 1.0570937e-07 1.0751942e-06 -3.4952059e-07 -4.0854556e-07 -0.0065588396 0 14808100 -0.0065588401 -0.0065588401 1.0419503e-07 1.0601188e-06 -3.4461412e-07 -4.0291962e-07 -0.0065588401 0 14808200 -0.0065588405 -0.0065588405 1.0271303e-07 1.0453634e-06 -3.39812e-07 -3.974123e-07 -0.0065588405 0 14808300 -0.0065588409 -0.0065588409 1.012625e-07 1.0309192e-06 -3.3511138e-07 -3.9202032e-07 -0.0065588409 0 14808400 -0.0065588413 -0.0065588413 9.9842676e-08 1.016778e-06 -3.3050951e-07 -3.8674046e-07 -0.0065588413 0 14808500 -0.0065588417 -0.0065588417 9.8452733e-08 1.0029316e-06 -3.2600374e-07 -3.8156964e-07 -0.0065588417 0 14808600 -0.0065588421 -0.0065588421 9.7091917e-08 9.8937213e-07 -3.215915e-07 -3.7650488e-07 -0.0065588421 0 14808700 -0.0065588425 -0.0065588425 9.5759487e-08 9.7609202e-07 -3.1727026e-07 -3.7154329e-07 -0.0065588425 0 14808800 -0.0065588429 -0.0065588429 9.4454718e-08 9.6308385e-07 -3.1303762e-07 -3.6668208e-07 -0.0065588429 0 14808900 -0.0065588433 -0.0065588433 9.3176897e-08 9.5034045e-07 -3.0889122e-07 -3.6191854e-07 -0.0065588433 0 14809000 -0.0065588436 -0.0065588436 9.1925337e-08 9.3785487e-07 -3.0482879e-07 -3.5725007e-07 -0.0065588436 0 14809082 -0.0065588439 -0.0065588439 9.0918178e-08 9.2780436e-07 -3.0155871e-07 -3.5349111e-07 -0.0065588439 0 Loop time of 44.0709 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655873854805 -0.00655884393961 -0.00655884394334 Force two-norm initial, final = 2.06476e-05 1.92975e-06 Force max component initial, final = 1.8035e-05 4.34403e-07 Final line search alpha, max atom move = 1 4.34403e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90558 | 0.90558 | 0.90558 | 0.0 | 2.05 Output | 0.019747 | 0.019747 | 0.019747 | 0.0 | 0.04 Modify | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.20 Other | | 3.323 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14809082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14809082 -0.0065578299 -0.0065578299 0.0014117311 -0.0014875184 0.0012894123 0.0044332994 -0.0065578299 0 14809100 -0.0065578311 -0.0065578311 0.00010592274 -0.00073712152 0.00020145999 0.00085342974 -0.0065578311 0 14809200 -0.0065578326 -0.0065578326 4.2031432e-07 2.7565085e-06 -2.2540301e-07 -1.2701626e-06 -0.0065578326 0 14809300 -0.0065578339 -0.0065578339 4.1249446e-07 4.0734582e-06 -1.3324292e-06 -1.5035457e-06 -0.0065578339 0 14809400 -0.0065578352 -0.0065578352 4.0419217e-07 3.9753749e-06 -1.3018346e-06 -1.4609638e-06 -0.0065578352 0 14809500 -0.0065578365 -0.0065578365 3.9600918e-07 3.8768068e-06 -1.2686776e-06 -1.4201017e-06 -0.0065578365 0 14809600 -0.0065578377 -0.0065578377 3.8795339e-07 3.7812791e-06 -1.2365917e-06 -1.3808273e-06 -0.0065578377 0 14809700 -0.0065578389 -0.0065578389 3.8002855e-07 3.6886974e-06 -1.205547e-06 -1.3430648e-06 -0.0065578389 0 14809800 -0.00655784 -0.00655784 3.7223777e-07 3.598961e-06 -1.1755045e-06 -1.3067432e-06 -0.00655784 0 14809900 -0.0065578411 -0.0065578411 3.6458353e-07 3.5119728e-06 -1.1464271e-06 -1.2717951e-06 -0.0065578411 0 14810000 -0.0065578422 -0.0065578422 3.5706775e-07 3.4276392e-06 -1.118279e-06 -1.238157e-06 -0.0065578422 0 14810100 -0.0065578432 -0.0065578432 3.4969186e-07 3.3458702e-06 -1.091026e-06 -1.2057686e-06 -0.0065578432 0 14810200 -0.0065578442 -0.0065578442 3.4245689e-07 3.2665789e-06 -1.0646352e-06 -1.174573e-06 -0.0065578442 0 14810300 -0.0065578452 -0.0065578452 3.3536338e-07 3.1896815e-06 -1.0390753e-06 -1.1445161e-06 -0.0065578452 0 14810400 -0.0065578462 -0.0065578462 3.2841157e-07 3.1150975e-06 -1.0143161e-06 -1.1155468e-06 -0.0065578462 0 14810500 -0.0065578471 -0.0065578471 3.2160135e-07 3.0427491e-06 -9.9032851e-07 -1.0876166e-06 -0.0065578471 0 14810600 -0.006557848 -0.006557848 3.1493231e-07 2.9725614e-06 -9.6708493e-07 -1.0606796e-06 -0.006557848 0 14810700 -0.0065578488 -0.0065578488 3.0840376e-07 2.9044621e-06 -9.4455869e-07 -1.0346921e-06 -0.0065578488 0 14810800 -0.0065578497 -0.0065578497 3.020148e-07 2.8383816e-06 -9.2272422e-07 -1.0096129e-06 -0.0065578497 0 14810900 -0.0065578505 -0.0065578505 2.9576431e-07 2.7742526e-06 -9.0155696e-07 -9.8540273e-07 -0.0065578505 0 14811000 -0.0065578513 -0.0065578513 2.8965098e-07 2.7120105e-06 -8.8103337e-07 -9.6202423e-07 -0.0065578513 0 14811100 -0.0065578521 -0.0065578521 2.8367333e-07 2.6515928e-06 -8.6113077e-07 -9.3944204e-07 -0.0065578521 0 14811200 -0.0065578529 -0.0065578529 2.7782975e-07 2.5929392e-06 -8.4182745e-07 -9.1762253e-07 -0.0065578529 0 14811300 -0.0065578536 -0.0065578536 2.7211848e-07 2.5359917e-06 -8.2310249e-07 -8.9653376e-07 -0.0065578536 0 14811400 -0.0065578544 -0.0065578544 2.6653769e-07 2.4806942e-06 -8.0493581e-07 -8.7614529e-07 -0.0065578544 0 14811500 -0.0065578551 -0.0065578551 2.610854e-07 2.4269926e-06 -7.8730814e-07 -8.5642824e-07 -0.0065578551 0 14811600 -0.0065578558 -0.0065578558 2.5575961e-07 2.3748348e-06 -7.7020087e-07 -8.3735507e-07 -0.0065578558 0 14811700 -0.0065578565 -0.0065578565 2.5055818e-07 2.3241704e-06 -7.535962e-07 -8.1889964e-07 -0.0065578565 0 14811800 -0.0065578571 -0.0065578571 2.4547899e-07 2.2749509e-06 -7.3747693e-07 -8.0103697e-07 -0.0065578571 0 14811900 -0.0065578578 -0.0065578578 2.4051981e-07 2.2271294e-06 -7.2182658e-07 -7.8374338e-07 -0.0065578578 0 14812000 -0.0065578584 -0.0065578584 2.3567842e-07 2.1806607e-06 -7.0662925e-07 -7.6699616e-07 -0.0065578584 0 14812100 -0.006557859 -0.006557859 2.3095255e-07 2.1355011e-06 -6.9186967e-07 -7.5077379e-07 -0.006557859 0 14812200 -0.0065578597 -0.0065578597 2.263399e-07 2.0916085e-06 -6.7753312e-07 -7.3505571e-07 -0.0065578597 0 14812300 -0.0065578603 -0.0065578603 2.218382e-07 2.0489423e-06 -6.6360543e-07 -7.1982227e-07 -0.0065578603 0 14812400 -0.0065578609 -0.0065578609 2.1744511e-07 2.0074631e-06 -6.50073e-07 -7.050548e-07 -0.0065578609 0 14812500 -0.0065578614 -0.0065578614 2.1315834e-07 1.9671331e-06 -6.3692266e-07 -6.907354e-07 -0.0065578614 0 14812600 -0.006557862 -0.006557862 2.089756e-07 1.9279156e-06 -6.2414181e-07 -6.7684703e-07 -0.006557862 0 14812700 -0.0065578626 -0.0065578626 2.0489457e-07 1.8897754e-06 -6.1171825e-07 -6.6337342e-07 -0.0065578626 0 14812800 -0.0065578631 -0.0065578631 2.0091299e-07 1.8526782e-06 -5.9964025e-07 -6.5029898e-07 -0.0065578631 0 14812900 -0.0065578636 -0.0065578636 1.970286e-07 1.8165911e-06 -5.8789651e-07 -6.3760884e-07 -0.0065578636 0 14813000 -0.0065578642 -0.0065578642 1.9323914e-07 1.7814824e-06 -5.7647615e-07 -6.252888e-07 -0.0065578642 0 14813100 -0.0065578647 -0.0065578647 1.8954241e-07 1.7473212e-06 -5.6536866e-07 -6.1332526e-07 -0.0065578647 0 14813200 -0.0065578652 -0.0065578652 1.8593621e-07 1.7140778e-06 -5.5456393e-07 -6.0170519e-07 -0.0065578652 0 14813300 -0.0065578657 -0.0065578657 1.8241839e-07 1.6817235e-06 -5.4405219e-07 -5.9041619e-07 -0.0065578657 0 14813400 -0.0065578662 -0.0065578662 1.7898679e-07 1.6502307e-06 -5.3382405e-07 -5.794463e-07 -0.0065578662 0 14813500 -0.0065578667 -0.0065578667 1.7563933e-07 1.6195726e-06 -5.2387044e-07 -5.6878414e-07 -0.0065578667 0 14813600 -0.0065578672 -0.0065578672 1.7237393e-07 1.5897232e-06 -5.141826e-07 -5.5841879e-07 -0.0065578672 0 14813700 -0.0065578676 -0.0065578676 1.6918856e-07 1.5606576e-06 -5.0475211e-07 -5.4833976e-07 -0.0065578676 0 14813800 -0.0065578681 -0.0065578681 1.6608122e-07 1.5323515e-06 -4.9557082e-07 -5.3853706e-07 -0.0065578681 0 14813900 -0.0065578685 -0.0065578685 1.6304995e-07 1.5047818e-06 -4.8663087e-07 -5.2900104e-07 -0.0065578685 0 14814000 -0.006557869 -0.006557869 1.6009282e-07 1.4779256e-06 -4.7792469e-07 -5.1972249e-07 -0.006557869 0 14814100 -0.0065578694 -0.0065578694 1.5720795e-07 1.4517614e-06 -4.6944498e-07 -5.1069258e-07 -0.0065578694 0 14814200 -0.0065578699 -0.0065578699 1.5439348e-07 1.4262679e-06 -4.6118465e-07 -5.0190282e-07 -0.0065578699 0 14814300 -0.0065578703 -0.0065578703 1.5164762e-07 1.4014248e-06 -4.5313691e-07 -4.9334505e-07 -0.0065578703 0 14814400 -0.0065578707 -0.0065578707 1.4896857e-07 1.3772124e-06 -4.4529519e-07 -4.850115e-07 -0.0065578707 0 14814500 -0.0065578711 -0.0065578711 1.463546e-07 1.3536116e-06 -4.3765311e-07 -4.7689464e-07 -0.0065578711 0 14814600 -0.0065578715 -0.0065578715 1.4380403e-07 1.3306039e-06 -4.3020454e-07 -4.6898725e-07 -0.0065578715 0 14814700 -0.006557872 -0.006557872 1.413152e-07 1.3081716e-06 -4.2294358e-07 -4.6128244e-07 -0.006557872 0 14814800 -0.0065578724 -0.0065578724 1.3888647e-07 1.2862974e-06 -4.1586448e-07 -4.5377354e-07 -0.0065578724 0 14814900 -0.0065578727 -0.0065578727 1.3651627e-07 1.2649647e-06 -4.0896175e-07 -4.4645415e-07 -0.0065578727 0 14815000 -0.0065578731 -0.0065578731 1.3420305e-07 1.2441573e-06 -4.0223002e-07 -4.3931814e-07 -0.0065578731 0 14815100 -0.0065578735 -0.0065578735 1.3194532e-07 1.2238597e-06 -3.9566413e-07 -4.3235958e-07 -0.0065578735 0 14815200 -0.0065578739 -0.0065578739 1.2974159e-07 1.2040567e-06 -3.8925911e-07 -4.255728e-07 -0.0065578739 0 14815300 -0.0065578743 -0.0065578743 1.2759042e-07 1.1847337e-06 -3.8301014e-07 -4.1895233e-07 -0.0065578743 0 14815400 -0.0065578746 -0.0065578746 1.2549044e-07 1.1658767e-06 -3.7691255e-07 -4.1249289e-07 -0.0065578746 0 14815500 -0.006557875 -0.006557875 1.2344025e-07 1.1474721e-06 -3.7096185e-07 -4.0618945e-07 -0.006557875 0 14815600 -0.0065578754 -0.0065578754 1.2143854e-07 1.1295064e-06 -3.651537e-07 -4.0003709e-07 -0.0065578754 0 14815700 -0.0065578757 -0.0065578757 1.1948401e-07 1.111967e-06 -3.5948388e-07 -3.9403113e-07 -0.0065578757 0 14815800 -0.0065578761 -0.0065578761 1.175754e-07 1.0948416e-06 -3.5394833e-07 -3.8816705e-07 -0.0065578761 0 14815900 -0.0065578764 -0.0065578764 1.1571147e-07 1.078118e-06 -3.485431e-07 -3.8244049e-07 -0.0065578764 0 14816000 -0.0065578768 -0.0065578768 1.1389104e-07 1.0617848e-06 -3.4326441e-07 -3.7684724e-07 -0.0065578768 0 14816100 -0.0065578771 -0.0065578771 1.1211292e-07 1.0458306e-06 -3.3810856e-07 -3.7138327e-07 -0.0065578771 0 14816200 -0.0065578774 -0.0065578774 1.10376e-07 1.0302447e-06 -3.3307201e-07 -3.6604466e-07 -0.0065578774 0 14816300 -0.0065578778 -0.0065578778 1.0867917e-07 1.0150164e-06 -3.2815129e-07 -3.6082765e-07 -0.0065578778 0 14816400 -0.0065578781 -0.0065578781 1.0702134e-07 1.0001357e-06 -3.233431e-07 -3.5572862e-07 -0.0065578781 0 14816500 -0.0065578784 -0.0065578784 1.0540147e-07 9.8559267e-07 -3.186442e-07 -3.5074407e-07 -0.0065578784 0 14816600 -0.0065578787 -0.0065578787 1.0381855e-07 9.7137771e-07 -3.1405147e-07 -3.4587061e-07 -0.0065578787 0 14816700 -0.0065578791 -0.0065578791 1.0227157e-07 9.5748163e-07 -3.0956191e-07 -3.4110501e-07 -0.0065578791 0 14816800 -0.0065578794 -0.0065578794 1.0075959e-07 9.4389542e-07 -3.0517258e-07 -3.3644408e-07 -0.0065578794 0 14816900 -0.0065578797 -0.0065578797 9.928166e-08 9.3061045e-07 -3.0088065e-07 -3.3188483e-07 -0.0065578797 0 14817000 -0.00655788 -0.00655788 9.7836878e-08 9.1761831e-07 -2.9668339e-07 -3.2742429e-07 -0.00655788 0 14817100 -0.0065578803 -0.0065578803 9.6424346e-08 9.0491085e-07 -2.9257815e-07 -3.2305966e-07 -0.0065578803 0 14817200 -0.0065578806 -0.0065578806 9.5043211e-08 8.9248018e-07 -2.8856236e-07 -3.1878819e-07 -0.0065578806 0 14817300 -0.0065578809 -0.0065578809 9.3692626e-08 8.8031867e-07 -2.8463355e-07 -3.1460725e-07 -0.0065578809 0 14817400 -0.0065578812 -0.0065578812 9.2371785e-08 8.6841892e-07 -2.807893e-07 -3.1051426e-07 -0.0065578812 0 14817500 -0.0065578815 -0.0065578815 9.1079893e-08 8.5677375e-07 -2.7702728e-07 -3.0650679e-07 -0.0065578815 0 14817600 -0.0065578817 -0.0065578817 8.9816179e-08 8.4537622e-07 -2.7334524e-07 -3.0258244e-07 -0.0065578817 0 14817700 -0.006557882 -0.006557882 8.8579902e-08 8.3421959e-07 -2.6974098e-07 -2.987389e-07 -0.006557882 0 14817800 -0.0065578823 -0.0065578823 8.7370328e-08 8.2329731e-07 -2.6621238e-07 -2.9497394e-07 -0.0065578823 0 14817900 -0.0065578826 -0.0065578826 8.6186739e-08 8.1260307e-07 -2.6275743e-07 -2.9128543e-07 -0.0065578826 0 14818000 -0.0065578829 -0.0065578829 8.5028466e-08 8.0213076e-07 -2.5937409e-07 -2.8767127e-07 -0.0065578829 0 14818100 -0.0065578831 -0.0065578831 8.3894844e-08 7.918744e-07 -2.5606044e-07 -2.8412942e-07 -0.0065578831 0 14818200 -0.0065578834 -0.0065578834 8.2785212e-08 7.8182824e-07 -2.5281464e-07 -2.8065797e-07 -0.0065578834 0 14818300 -0.0065578837 -0.0065578837 8.1698938e-08 7.7198668e-07 -2.4963486e-07 -2.77255e-07 -0.0065578837 0 14818400 -0.0065578839 -0.0065578839 8.0635423e-08 7.6234432e-07 -2.4651935e-07 -2.7391871e-07 -0.0065578839 0 14818500 -0.0065578842 -0.0065578842 7.959405e-08 7.5289588e-07 -2.4346641e-07 -2.7064732e-07 -0.0065578842 0 14818600 -0.0065578844 -0.0065578844 7.8574266e-08 7.4363627e-07 -2.4047438e-07 -2.6743909e-07 -0.0065578844 0 14818700 -0.0065578847 -0.0065578847 7.7575491e-08 7.3456056e-07 -2.3754167e-07 -2.6429242e-07 -0.0065578847 0 14818800 -0.006557885 -0.006557885 7.6597178e-08 7.2566393e-07 -2.3466673e-07 -2.6120566e-07 -0.006557885 0 14818900 -0.0065578852 -0.0065578852 7.563881e-08 7.1694177e-07 -2.3184807e-07 -2.5817727e-07 -0.0065578852 0 14819000 -0.0065578855 -0.0065578855 7.4699858e-08 7.0838953e-07 -2.2908421e-07 -2.5520574e-07 -0.0065578855 0 14819082 -0.0065578857 -0.0065578857 7.3944062e-08 7.0150042e-07 -2.2685775e-07 -2.5281049e-07 -0.0065578857 0 Loop time of 44.059 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655782986072 -0.0065578856505 -0.00655788565294 Force two-norm initial, final = 1.33718e-05 1.56491e-06 Force max component initial, final = 1.1711e-05 3.37723e-07 Final line search alpha, max atom move = 1 3.37723e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.669 | 39.669 | 39.669 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9463 | 0.9463 | 0.9463 | 0.0 | 2.15 Output | 0.023958 | 0.023958 | 0.023958 | 0.0 | 0.05 Modify | 0.047569 | 0.047569 | 0.047569 | 0.0 | 0.11 Other | | 3.372 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14819082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14819082 -0.0065572571 -0.0065572571 0.00090336505 -0.00023089709 0.00053608122 0.002404911 -0.0065572571 0 14819100 -0.0065572574 -0.0065572574 6.7882957e-05 -0.00024495855 7.3934818e-06 0.00044121394 -0.0065572574 0 14819200 -0.0065572579 -0.0065572579 2.5154934e-07 1.7780991e-06 -4.49036e-07 -5.7441508e-07 -0.0065572579 0 14819300 -0.0065572584 -0.0065572584 2.4624139e-07 2.1352294e-06 -6.8499191e-07 -7.1151336e-07 -0.0065572584 0 14819400 -0.0065572589 -0.0065572589 2.4101762e-07 2.0886185e-06 -6.7044581e-07 -6.9511988e-07 -0.0065572589 0 14819500 -0.0065572594 -0.0065572594 2.3591973e-07 2.0424535e-06 -6.5544635e-07 -6.79248e-07 -0.0065572594 0 14819600 -0.0065572599 -0.0065572599 2.3094625e-07 1.9976318e-06 -6.4089279e-07 -6.6390031e-07 -0.0065572599 0 14819700 -0.0065572604 -0.0065572604 2.2609474e-07 1.9541121e-06 -6.2677249e-07 -6.490554e-07 -0.0065572604 0 14819800 -0.0065572608 -0.0065572608 2.2136274e-07 1.9118519e-06 -6.1307071e-07 -6.3469299e-07 -0.0065572608 0 14819900 -0.0065572613 -0.0065572613 2.1674779e-07 1.8708103e-06 -5.9977319e-07 -6.2079376e-07 -0.0065572613 0 14820000 -0.0065572617 -0.0065572617 2.1224741e-07 1.8309478e-06 -5.8686626e-07 -6.0733934e-07 -0.0065572617 0 14820100 -0.0065572621 -0.0065572621 2.078591e-07 1.7922262e-06 -5.7433674e-07 -5.9431215e-07 -0.0065572621 0 14820200 -0.0065572625 -0.0065572625 2.0358041e-07 1.7546086e-06 -5.6217193e-07 -5.8169545e-07 -0.0065572625 0 14820300 -0.006557263 -0.006557263 1.9940887e-07 1.7180595e-06 -5.5035962e-07 -5.6947327e-07 -0.006557263 0 14820400 -0.0065572634 -0.0065572634 1.9534205e-07 1.6825445e-06 -5.3888804e-07 -5.5763036e-07 -0.0065572634 0 14820500 -0.0065572638 -0.0065572638 1.913775e-07 1.6480305e-06 -5.2774585e-07 -5.4615219e-07 -0.0065572638 0 14820600 -0.0065572641 -0.0065572641 1.8751284e-07 1.6144855e-06 -5.1692212e-07 -5.3502482e-07 -0.0065572641 0 14820700 -0.0065572645 -0.0065572645 1.8374569e-07 1.5818784e-06 -5.0640633e-07 -5.2423499e-07 -0.0065572645 0 14820800 -0.0065572649 -0.0065572649 1.800737e-07 1.5501794e-06 -4.9618834e-07 -5.1377e-07 -0.0065572649 0 14820900 -0.0065572653 -0.0065572653 1.7649455e-07 1.5193597e-06 -4.8625839e-07 -5.0361771e-07 -0.0065572653 0 14821000 -0.0065572656 -0.0065572656 1.7300595e-07 1.4893914e-06 -4.7660703e-07 -4.9376655e-07 -0.0065572656 0 14821100 -0.006557266 -0.006557266 1.6960567e-07 1.4602476e-06 -4.672252e-07 -4.8420537e-07 -0.006557266 0 14821200 -0.0065572663 -0.0065572663 1.6629148e-07 1.4319022e-06 -4.5810413e-07 -4.7492359e-07 -0.0065572663 0 14821300 -0.0065572667 -0.0065572667 1.6306122e-07 1.4043301e-06 -4.4923538e-07 -4.6591103e-07 -0.0065572667 0 14821400 -0.006557267 -0.006557267 1.5991274e-07 1.377507e-06 -4.4061079e-07 -4.5715796e-07 -0.006557267 0 14821500 -0.0065572674 -0.0065572674 1.5684396e-07 1.3514095e-06 -4.3222254e-07 -4.4865505e-07 -0.0065572674 0 14821600 -0.0065572677 -0.0065572677 1.5385281e-07 1.3260148e-06 -4.2406301e-07 -4.4039339e-07 -0.0065572677 0 14821700 -0.006557268 -0.006557268 1.5093728e-07 1.3013012e-06 -4.1612492e-07 -4.3236441e-07 -0.006557268 0 14821800 -0.0065572683 -0.0065572683 1.480954e-07 1.2772473e-06 -4.084012e-07 -4.2455994e-07 -0.0065572683 0 14821900 -0.0065572686 -0.0065572686 1.4532524e-07 1.2538328e-06 -4.0088504e-07 -4.1697207e-07 -0.0065572686 0 14822000 -0.006557269 -0.006557269 1.4262491e-07 1.2310379e-06 -3.9356988e-07 -4.0959329e-07 -0.006557269 0 14822100 -0.0065572693 -0.0065572693 1.3999254e-07 1.2088434e-06 -3.8644939e-07 -4.0241636e-07 -0.0065572693 0 14822200 -0.0065572696 -0.0065572696 1.3742635e-07 1.1872308e-06 -3.7951741e-07 -3.9543435e-07 -0.0065572696 0 14822300 -0.0065572699 -0.0065572699 1.3492456e-07 1.1661823e-06 -3.7276807e-07 -3.8864057e-07 -0.0065572699 0 14822400 -0.0065572701 -0.0065572701 1.3248545e-07 1.1456806e-06 -3.6619565e-07 -3.8202866e-07 -0.0065572701 0 14822500 -0.0065572704 -0.0065572704 1.3010733e-07 1.1257091e-06 -3.5979464e-07 -3.7559245e-07 -0.0065572704 0 14822600 -0.0065572707 -0.0065572707 1.2778856e-07 1.1062515e-06 -3.5355972e-07 -3.6932607e-07 -0.0065572707 0 14822700 -0.006557271 -0.006557271 1.2552753e-07 1.0872922e-06 -3.4748575e-07 -3.6322383e-07 -0.006557271 0 14822800 -0.0065572713 -0.0065572713 1.2332269e-07 1.0688161e-06 -3.4156777e-07 -3.572803e-07 -0.0065572713 0 14822900 -0.0065572716 -0.0065572716 1.211725e-07 1.0508087e-06 -3.3580097e-07 -3.5149023e-07 -0.0065572716 0 14823000 -0.0065572718 -0.0065572718 1.1907548e-07 1.0332558e-06 -3.3018075e-07 -3.4584859e-07 -0.0065572718 0 14823100 -0.0065572721 -0.0065572721 1.1703018e-07 1.0161437e-06 -3.247026e-07 -3.4035055e-07 -0.0065572721 0 14823200 -0.0065572724 -0.0065572724 1.1503519e-07 9.9945923e-07 -3.1936222e-07 -3.3499145e-07 -0.0065572724 0 14823300 -0.0065572726 -0.0065572726 1.1308913e-07 9.8318963e-07 -3.1415541e-07 -3.2976681e-07 -0.0065572726 0 14823400 -0.0065572729 -0.0065572729 1.1119067e-07 9.6732249e-07 -3.0907816e-07 -3.2467232e-07 -0.0065572729 0 14823500 -0.0065572731 -0.0065572731 1.093385e-07 9.5184585e-07 -3.0412653e-07 -3.1970383e-07 -0.0065572731 0 14823600 -0.0065572734 -0.0065572734 1.0753134e-07 9.3674814e-07 -2.9929677e-07 -3.1485734e-07 -0.0065572734 0 14823700 -0.0065572736 -0.0065572736 1.0576798e-07 9.2201818e-07 -2.9458521e-07 -3.1012902e-07 -0.0065572736 0 14823800 -0.0065572739 -0.0065572739 1.040472e-07 9.0764509e-07 -2.8998836e-07 -3.0551515e-07 -0.0065572739 0 14823900 -0.0065572741 -0.0065572741 1.0236783e-07 8.9361843e-07 -2.8550277e-07 -3.0101218e-07 -0.0065572741 0 14824000 -0.0065572744 -0.0065572744 1.0072874e-07 8.79928e-07 -2.8112515e-07 -2.9661663e-07 -0.0065572744 0 14824100 -0.0065572746 -0.0065572746 9.9128814e-08 8.6656401e-07 -2.7685233e-07 -2.9232524e-07 -0.0065572746 0 14824200 -0.0065572749 -0.0065572749 9.7566979e-08 8.5351693e-07 -2.726812e-07 -2.8813478e-07 -0.0065572749 0 14824300 -0.0065572751 -0.0065572751 9.6042203e-08 8.4077758e-07 -2.686088e-07 -2.8404218e-07 -0.0065572751 0 14824400 -0.0065572753 -0.0065572753 9.4553443e-08 8.2833704e-07 -2.6463223e-07 -2.8004449e-07 -0.0065572753 0 14824500 -0.0065572755 -0.0065572755 9.3099731e-08 8.1618668e-07 -2.6074868e-07 -2.761388e-07 -0.0065572755 0 14824600 -0.0065572758 -0.0065572758 9.1680093e-08 8.0431815e-07 -2.5695548e-07 -2.7232239e-07 -0.0065572758 0 14824700 -0.006557276 -0.006557276 9.0293601e-08 7.9272336e-07 -2.5324999e-07 -2.6859257e-07 -0.006557276 0 14824800 -0.0065572762 -0.0065572762 8.8939341e-08 7.813945e-07 -2.4962969e-07 -2.6494679e-07 -0.0065572762 0 14824900 -0.0065572764 -0.0065572764 8.7616434e-08 7.7032398e-07 -2.4609213e-07 -2.6138254e-07 -0.0065572764 0 14825000 -0.0065572767 -0.0065572767 8.6324019e-08 7.5950446e-07 -2.4263495e-07 -2.5789745e-07 -0.0065572767 0 14825100 -0.0065572769 -0.0065572769 8.5061266e-08 7.4892883e-07 -2.3925584e-07 -2.5448919e-07 -0.0065572769 0 14825200 -0.0065572771 -0.0065572771 8.3827364e-08 7.385902e-07 -2.3595259e-07 -2.5115552e-07 -0.0065572771 0 14825300 -0.0065572773 -0.0065572773 8.2621515e-08 7.284819e-07 -2.3272305e-07 -2.4789431e-07 -0.0065572773 0 14825400 -0.0065572775 -0.0065572775 8.1442974e-08 7.1859748e-07 -2.2956513e-07 -2.4470343e-07 -0.0065572775 0 14825500 -0.0065572777 -0.0065572777 8.0290983e-08 7.0893068e-07 -2.2647682e-07 -2.4158091e-07 -0.0065572777 0 14825600 -0.0065572779 -0.0065572779 7.9164832e-08 6.9947544e-07 -2.2345615e-07 -2.3852479e-07 -0.0065572779 0 14825700 -0.0065572781 -0.0065572781 7.8063809e-08 6.9022587e-07 -2.2050127e-07 -2.3553317e-07 -0.0065572781 0 14825800 -0.0065572783 -0.0065572783 7.6987238e-08 6.8117629e-07 -2.1761033e-07 -2.3260425e-07 -0.0065572783 0 14825900 -0.0065572785 -0.0065572785 7.5934453e-08 6.7232119e-07 -2.1478154e-07 -2.2973628e-07 -0.0065572785 0 14826000 -0.0065572787 -0.0065572787 7.490482e-08 6.6365521e-07 -2.1201321e-07 -2.2692754e-07 -0.0065572787 0 14826100 -0.0065572789 -0.0065572789 7.3897708e-08 6.5517319e-07 -2.0930366e-07 -2.2417641e-07 -0.0065572789 0 14826200 -0.0065572791 -0.0065572791 7.2912521e-08 6.468701e-07 -2.0665128e-07 -2.2148126e-07 -0.0065572791 0 14826300 -0.0065572793 -0.0065572793 7.1948657e-08 6.3874107e-07 -2.0405451e-07 -2.188406e-07 -0.0065572793 0 14826400 -0.0065572795 -0.0065572795 7.1005552e-08 6.307814e-07 -2.0151184e-07 -2.1625291e-07 -0.0065572795 0 14826500 -0.0065572797 -0.0065572797 7.0082658e-08 6.2298652e-07 -1.9902179e-07 -2.1371675e-07 -0.0065572797 0 14826600 -0.0065572799 -0.0065572799 6.9179417e-08 6.1535196e-07 -1.9658296e-07 -2.1123075e-07 -0.0065572799 0 14826700 -0.0065572801 -0.0065572801 6.8295316e-08 6.0787347e-07 -1.9419396e-07 -2.0879356e-07 -0.0065572801 0 14826800 -0.0065572802 -0.0065572802 6.7429853e-08 6.0054686e-07 -1.9185346e-07 -2.0640384e-07 -0.0065572802 0 14826900 -0.0065572804 -0.0065572804 6.6582524e-08 5.933681e-07 -1.8956017e-07 -2.0406036e-07 -0.0065572804 0 14827000 -0.0065572806 -0.0065572806 6.5752856e-08 5.8633326e-07 -1.8731282e-07 -2.0176188e-07 -0.0065572806 0 14827100 -0.0065572808 -0.0065572808 6.4940381e-08 5.7943856e-07 -1.8511019e-07 -1.9950723e-07 -0.0065572808 0 14827200 -0.006557281 -0.006557281 6.4144644e-08 5.726803e-07 -1.8295113e-07 -1.9729525e-07 -0.006557281 0 14827300 -0.0065572811 -0.0065572811 6.336521e-08 5.6605492e-07 -1.8083446e-07 -1.9512483e-07 -0.0065572811 0 14827400 -0.0065572813 -0.0065572813 6.2601651e-08 5.5955894e-07 -1.787591e-07 -1.9299489e-07 -0.0065572813 0 14827500 -0.0065572815 -0.0065572815 6.1853549e-08 5.5318899e-07 -1.7672396e-07 -1.9090438e-07 -0.0065572815 0 14827600 -0.0065572816 -0.0065572816 6.1120509e-08 5.4694183e-07 -1.74728e-07 -1.888523e-07 -0.0065572816 0 14827700 -0.0065572818 -0.0065572818 6.0402128e-08 5.4081427e-07 -1.7277021e-07 -1.8683767e-07 -0.0065572818 0 14827800 -0.006557282 -0.006557282 5.9698038e-08 5.3480326e-07 -1.7084961e-07 -1.8485954e-07 -0.006557282 0 14827900 -0.0065572822 -0.0065572822 5.900786e-08 5.289058e-07 -1.6896523e-07 -1.8291699e-07 -0.0065572822 0 14828000 -0.0065572823 -0.0065572823 5.8331244e-08 5.2311902e-07 -1.6711617e-07 -1.8100911e-07 -0.0065572823 0 14828100 -0.0065572825 -0.0065572825 5.7667842e-08 5.1744009e-07 -1.6530152e-07 -1.7913505e-07 -0.0065572825 0 14828200 -0.0065572826 -0.0065572826 5.7017324e-08 5.1186632e-07 -1.635204e-07 -1.7729395e-07 -0.0065572826 0 14828300 -0.0065572828 -0.0065572828 5.6379339e-08 5.0639503e-07 -1.6177199e-07 -1.7548502e-07 -0.0065572828 0 14828400 -0.006557283 -0.006557283 5.575358e-08 5.0102366e-07 -1.6005545e-07 -1.7370747e-07 -0.006557283 0 14828500 -0.0065572831 -0.0065572831 5.5139742e-08 4.9574972e-07 -1.5836999e-07 -1.7196051e-07 -0.0065572831 0 14828600 -0.0065572833 -0.0065572833 5.4537519e-08 4.905708e-07 -1.5671484e-07 -1.7024341e-07 -0.0065572833 0 14828700 -0.0065572834 -0.0065572834 5.3946615e-08 4.8548454e-07 -1.5508925e-07 -1.6855545e-07 -0.0065572834 0 14828800 -0.0065572836 -0.0065572836 5.336675e-08 4.8048866e-07 -1.5349249e-07 -1.6689591e-07 -0.0065572836 0 14828900 -0.0065572837 -0.0065572837 5.2797651e-08 4.7558094e-07 -1.5192386e-07 -1.6526413e-07 -0.0065572837 0 14829000 -0.0065572839 -0.0065572839 5.223905e-08 4.7075924e-07 -1.5038265e-07 -1.6365944e-07 -0.0065572839 0 14829082 -0.006557284 -0.006557284 5.178863e-08 4.6686815e-07 -1.4913888e-07 -1.6236338e-07 -0.006557284 0 Loop time of 44.086 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655725706357 -0.0065572840243 -0.00655728402581 Force two-norm initial, final = 6.9358e-06 1.22891e-06 Force max component initial, final = 6.35343e-06 2.45955e-07 Final line search alpha, max atom move = 1 2.45955e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.114 | 40.114 | 40.114 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1222 | 1.1222 | 1.1222 | 0.0 | 2.55 Output | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.05 Modify | 0.051669 | 0.051669 | 0.051669 | 0.0 | 0.12 Other | | 2.774 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14829082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14829082 -0.0065574777 -0.0065574777 -0.00026656914 0.00019365509 -0.00020242747 -0.00079093504 -0.0065574777 0 14829100 -0.0065574778 -0.0065574778 -1.9991792e-05 0.00011205692 -2.1643656e-05 -0.00015038864 -0.0065574778 0 14829200 -0.0065574779 -0.0065574779 -1.7400232e-08 1.7598179e-07 -1.4840559e-07 -7.9776893e-08 -0.0065574779 0 14829300 -0.0065574781 -0.0065574781 -1.614583e-08 -2.0560463e-08 2.7901942e-09 -3.0667221e-08 -0.0065574781 0 14829400 -0.0065574782 -0.0065574782 -1.4832108e-08 -1.2829448e-08 7.6678424e-10 -3.243366e-08 -0.0065574782 0 14829500 -0.0065574783 -0.0065574783 -1.356637e-08 -4.896981e-09 -1.6721143e-09 -3.4130014e-08 -0.0065574783 0 14829600 -0.0065574784 -0.0065574784 -1.2347413e-08 2.7370859e-09 -4.0201562e-09 -3.5759167e-08 -0.0065574784 0 14829700 -0.0065574786 -0.0065574786 -1.1173558e-08 1.0081554e-08 -6.2789765e-09 -3.7323252e-08 -0.0065574786 0 14829800 -0.0065574787 -0.0065574787 -1.0043166e-08 1.7146365e-08 -8.4515915e-09 -3.8824271e-08 -0.0065574787 0 14829900 -0.0065574788 -0.0065574788 -8.9546623e-09 2.3941092e-08 -1.0540897e-08 -4.0264183e-08 -0.0065574788 0 14830000 -0.0065574789 -0.0065574789 -7.9065581e-09 3.0475e-08 -1.2549747e-08 -4.1644927e-08 -0.0065574789 0 14830100 -0.0065574791 -0.0065574791 -6.8973898e-09 3.675702e-08 -1.448085e-08 -4.2968339e-08 -0.0065574791 0 14830200 -0.0065574792 -0.0065574792 -5.9257672e-09 4.2795802e-08 -1.6336849e-08 -4.4236254e-08 -0.0065574792 0 14830300 -0.0065574793 -0.0065574793 -4.9903456e-09 4.8599681e-08 -1.8120304e-08 -4.5450414e-08 -0.0065574793 0 14830400 -0.0065574794 -0.0065574794 -4.0898352e-09 5.4176715e-08 -1.9833668e-08 -4.6612552e-08 -0.0065574794 0 14830500 -0.0065574795 -0.0065574795 -3.222998e-09 5.9534683e-08 -2.1479344e-08 -4.7724333e-08 -0.0065574795 0 14830600 -0.0065574797 -0.0065574797 -2.3886298e-09 6.46811e-08 -2.3059607e-08 -4.8787383e-08 -0.0065574797 0 14830700 -0.0065574798 -0.0065574798 -1.5855811e-09 6.9623256e-08 -2.4576715e-08 -4.9803285e-08 -0.0065574798 0 14830800 -0.0065574799 -0.0065574799 -8.1274759e-10 7.4368123e-08 -2.6032804e-08 -5.0773562e-08 -0.0065574799 0 14830900 -0.00655748 -0.00655748 -6.9058557e-11 7.8922504e-08 -2.7429968e-08 -5.1699712e-08 -0.00655748 0 14831000 -0.0065574801 -0.0065574801 6.4651331e-10 8.3292942e-08 -2.8770205e-08 -5.2583197e-08 -0.0065574801 0 14831100 -0.0065574802 -0.0065574802 1.3349692e-09 8.7485763e-08 -3.0055473e-08 -5.3425382e-08 -0.0065574802 0 14831200 -0.0065574803 -0.0065574803 1.9972456e-09 9.1507058e-08 -3.1287641e-08 -5.4227681e-08 -0.0065574803 0 14831300 -0.0065574805 -0.0065574805 2.6342688e-09 9.5362752e-08 -3.2468547e-08 -5.4991399e-08 -0.0065574805 0 14831400 -0.0065574806 -0.0065574806 3.2469351e-09 9.9058535e-08 -3.3599919e-08 -5.5717811e-08 -0.0065574806 0 14831500 -0.0065574807 -0.0065574807 3.8360777e-09 1.0259989e-07 -3.4683475e-08 -5.6408183e-08 -0.0065574807 0 14831600 -0.0065574808 -0.0065574808 4.4025412e-09 1.0599219e-07 -3.5720846e-08 -5.7063717e-08 -0.0065574808 0 14831700 -0.0065574809 -0.0065574809 4.9470967e-09 1.0924051e-07 -3.6713628e-08 -5.7685588e-08 -0.0065574809 0 14831800 -0.006557481 -0.006557481 5.4705169e-09 1.1234985e-07 -3.7663347e-08 -5.8274949e-08 -0.006557481 0 14831900 -0.0065574811 -0.0065574811 5.9735438e-09 1.1532499e-07 -3.8571489e-08 -5.8832874e-08 -0.0065574811 0 14832000 -0.0065574812 -0.0065574812 6.4568864e-09 1.1817059e-07 -3.9439476e-08 -5.9360459e-08 -0.0065574812 0 14832100 -0.0065574813 -0.0065574813 6.9212253e-09 1.2089111e-07 -4.0268705e-08 -5.9858734e-08 -0.0065574813 0 14832200 -0.0065574814 -0.0065574814 7.3672232e-09 1.2349088e-07 -4.1060497e-08 -6.032871e-08 -0.0065574814 0 14832300 -0.0065574815 -0.0065574815 7.795513e-09 1.2597406e-07 -4.1816165e-08 -6.0771352e-08 -0.0065574815 0 14832400 -0.0065574816 -0.0065574816 8.2067084e-09 1.2834469e-07 -4.2536955e-08 -6.1187611e-08 -0.0065574816 0 14832500 -0.0065574817 -0.0065574817 8.6014095e-09 1.3060669e-07 -4.3224055e-08 -6.1578402e-08 -0.0065574817 0 14832600 -0.0065574818 -0.0065574818 8.9801796e-09 1.327638e-07 -4.387865e-08 -6.194461e-08 -0.0065574818 0 14832700 -0.0065574819 -0.0065574819 9.343574e-09 1.3481968e-07 -4.4501865e-08 -6.2287091e-08 -0.0065574819 0 14832800 -0.006557482 -0.006557482 9.6921193e-09 1.3677783e-07 -4.5094788e-08 -6.2606683e-08 -0.006557482 0 14832900 -0.0065574821 -0.0065574821 1.0026329e-08 1.3864167e-07 -4.5658479e-08 -6.29042e-08 -0.0065574821 0 14833000 -0.0065574822 -0.0065574822 1.0346707e-08 1.4041445e-07 -4.6193941e-08 -6.3180388e-08 -0.0065574822 0 14833100 -0.0065574823 -0.0065574823 1.0653719e-08 1.4209937e-07 -4.6702181e-08 -6.3436037e-08 -0.0065574823 0 14833200 -0.0065574824 -0.0065574824 1.0947846e-08 1.4369949e-07 -4.7184106e-08 -6.3671849e-08 -0.0065574824 0 14833300 -0.0065574825 -0.0065574825 1.1229502e-08 1.4521775e-07 -4.7640697e-08 -6.388855e-08 -0.0065574825 0 14833400 -0.0065574826 -0.0065574826 1.1499134e-08 1.4665703e-07 -4.8072793e-08 -6.4086833e-08 -0.0065574826 0 14833500 -0.0065574827 -0.0065574827 1.1757154e-08 1.4802008e-07 -4.8481276e-08 -6.4267345e-08 -0.0065574827 0 14833600 -0.0065574828 -0.0065574828 1.2003965e-08 1.4930958e-07 -4.8866963e-08 -6.4430725e-08 -0.0065574828 0 14833700 -0.0065574829 -0.0065574829 1.2239955e-08 1.5052812e-07 -4.9230661e-08 -6.4577592e-08 -0.0065574829 0 14833800 -0.006557483 -0.006557483 1.2465488e-08 1.5167817e-07 -4.9573145e-08 -6.4708566e-08 -0.006557483 0 14833900 -0.0065574831 -0.0065574831 1.2680924e-08 1.5276215e-07 -4.9895163e-08 -6.4824214e-08 -0.0065574831 0 14834000 -0.0065574832 -0.0065574832 1.2886623e-08 1.5378239e-07 -5.0197438e-08 -6.4925082e-08 -0.0065574832 0 14834100 -0.0065574833 -0.0065574833 1.3082899e-08 1.5474112e-07 -5.0480676e-08 -6.5011743e-08 -0.0065574833 0 14834200 -0.0065574834 -0.0065574834 1.3270101e-08 1.5564054e-07 -5.0745535e-08 -6.5084699e-08 -0.0065574834 0 14834300 -0.0065574835 -0.0065574835 1.3448521e-08 1.5648272e-07 -5.0992677e-08 -6.5144484e-08 -0.0065574835 0 14834400 -0.0065574836 -0.0065574836 1.3618476e-08 1.5726972e-07 -5.1222737e-08 -6.519156e-08 -0.0065574836 0 14834500 -0.0065574836 -0.0065574836 1.3780247e-08 1.580035e-07 -5.1436328e-08 -6.5226429e-08 -0.0065574836 0 14834600 -0.0065574837 -0.0065574837 1.3934113e-08 1.5868591e-07 -5.1634028e-08 -6.5249545e-08 -0.0065574837 0 14834700 -0.0065574838 -0.0065574838 1.4080357e-08 1.5931882e-07 -5.1816418e-08 -6.5261334e-08 -0.0065574838 0 14834800 -0.0065574839 -0.0065574839 1.4219242e-08 1.5990399e-07 -5.1984031e-08 -6.5262238e-08 -0.0065574839 0 14834900 -0.006557484 -0.006557484 1.4351018e-08 1.6044314e-07 -5.2137412e-08 -6.5252669e-08 -0.006557484 0 14835000 -0.0065574841 -0.0065574841 1.4475913e-08 1.6093788e-07 -5.227708e-08 -6.5233062e-08 -0.0065574841 0 14835100 -0.0065574842 -0.0065574842 1.4594196e-08 1.6138984e-07 -5.2403511e-08 -6.520374e-08 -0.0065574842 0 14835200 -0.0065574843 -0.0065574843 1.4706069e-08 1.6180056e-07 -5.2517208e-08 -6.5165142e-08 -0.0065574843 0 14835300 -0.0065574843 -0.0065574843 1.4811773e-08 1.6217152e-07 -5.2618615e-08 -6.5117587e-08 -0.0065574843 0 14835400 -0.0065574844 -0.0065574844 1.4911509e-08 1.6250416e-07 -5.2708188e-08 -6.506145e-08 -0.0065574844 0 14835500 -0.0065574845 -0.0065574845 1.5005485e-08 1.6279988e-07 -5.2786364e-08 -6.4997061e-08 -0.0065574845 0 14835600 -0.0065574846 -0.0065574846 1.50939e-08 1.6306002e-07 -5.285356e-08 -6.4924756e-08 -0.0065574846 0 14835700 -0.0065574847 -0.0065574847 1.5176949e-08 1.6328587e-07 -5.2910176e-08 -6.4844848e-08 -0.0065574847 0 14835800 -0.0065574848 -0.0065574848 1.5254816e-08 1.6347869e-07 -5.2956607e-08 -6.4757635e-08 -0.0065574848 0 14835900 -0.0065574848 -0.0065574848 1.5327687e-08 1.636397e-07 -5.2993222e-08 -6.4663421e-08 -0.0065574848 0 14836000 -0.0065574849 -0.0065574849 1.539573e-08 1.6377007e-07 -5.3020391e-08 -6.4562487e-08 -0.0065574849 0 14836100 -0.006557485 -0.006557485 1.5459106e-08 1.6387091e-07 -5.3038477e-08 -6.4455116e-08 -0.006557485 0 14836200 -0.0065574851 -0.0065574851 1.5517995e-08 1.6394334e-07 -5.3047796e-08 -6.4341559e-08 -0.0065574851 0 14836300 -0.0065574852 -0.0065574852 1.5572537e-08 1.6398842e-07 -5.3048704e-08 -6.4222101e-08 -0.0065574852 0 14836400 -0.0065574852 -0.0065574852 1.56229e-08 1.6400715e-07 -5.3041498e-08 -6.4096955e-08 -0.0065574852 0 14836500 -0.0065574853 -0.0065574853 1.5669213e-08 1.6400053e-07 -5.3026497e-08 -6.3966391e-08 -0.0065574853 0 14836600 -0.0065574854 -0.0065574854 1.5711622e-08 1.639695e-07 -5.3003994e-08 -6.3830639e-08 -0.0065574854 0 14836700 -0.0065574855 -0.0065574855 1.5750274e-08 1.6391501e-07 -5.2974274e-08 -6.3689914e-08 -0.0065574855 0 14836800 -0.0065574856 -0.0065574856 1.5785294e-08 1.6383793e-07 -5.2937614e-08 -6.3544433e-08 -0.0065574856 0 14836900 -0.0065574856 -0.0065574856 1.581681e-08 1.6373912e-07 -5.2894294e-08 -6.3394398e-08 -0.0065574856 0 14837000 -0.0065574857 -0.0065574857 1.584494e-08 1.6361942e-07 -5.284456e-08 -6.3240035e-08 -0.0065574857 0 14837100 -0.0065574858 -0.0065574858 1.5869822e-08 1.6347963e-07 -5.278865e-08 -6.3081515e-08 -0.0065574858 0 14837200 -0.0065574859 -0.0065574859 1.5891547e-08 1.6332051e-07 -5.2726836e-08 -6.2919035e-08 -0.0065574859 0 14837300 -0.0065574859 -0.0065574859 1.5910239e-08 1.6314283e-07 -5.265933e-08 -6.2752785e-08 -0.0065574859 0 14837400 -0.006557486 -0.006557486 1.5926008e-08 1.6294732e-07 -5.2586366e-08 -6.2582935e-08 -0.006557486 0 14837500 -0.0065574861 -0.0065574861 1.5938965e-08 1.6273467e-07 -5.2508147e-08 -6.2409632e-08 -0.0065574861 0 14837600 -0.0065574862 -0.0065574862 1.5949184e-08 1.6250554e-07 -5.2424911e-08 -6.2233082e-08 -0.0065574862 0 14837700 -0.0065574862 -0.0065574862 1.5956791e-08 1.6226061e-07 -5.2336826e-08 -6.2053411e-08 -0.0065574862 0 14837800 -0.0065574863 -0.0065574863 1.5961862e-08 1.6200051e-07 -5.2244122e-08 -6.1870796e-08 -0.0065574863 0 14837900 -0.0065574864 -0.0065574864 1.5964497e-08 1.6172582e-07 -5.2146975e-08 -6.1685355e-08 -0.0065574864 0 14838000 -0.0065574865 -0.0065574865 1.5964789e-08 1.6143717e-07 -5.2045559e-08 -6.149725e-08 -0.0065574865 0 14838100 -0.0065574865 -0.0065574865 1.5962808e-08 1.611351e-07 -5.1940066e-08 -6.1306611e-08 -0.0065574865 0 14838200 -0.0065574866 -0.0065574866 1.5958649e-08 1.6082018e-07 -5.1830655e-08 -6.1113575e-08 -0.0065574866 0 14838300 -0.0065574867 -0.0065574867 1.5952385e-08 1.6049293e-07 -5.1717501e-08 -6.0918273e-08 -0.0065574867 0 14838400 -0.0065574868 -0.0065574868 1.5944093e-08 1.6015386e-07 -5.160076e-08 -6.0720817e-08 -0.0065574868 0 14838500 -0.0065574868 -0.0065574868 1.5933857e-08 1.5980348e-07 -5.1480576e-08 -6.0521328e-08 -0.0065574868 0 14838600 -0.0065574869 -0.0065574869 1.592174e-08 1.5944226e-07 -5.1357112e-08 -6.031993e-08 -0.0065574869 0 14838700 -0.006557487 -0.006557487 1.5907807e-08 1.5907066e-07 -5.1230512e-08 -6.0116728e-08 -0.006557487 0 14838800 -0.006557487 -0.006557487 1.5892131e-08 1.5868912e-07 -5.1100904e-08 -5.9911825e-08 -0.006557487 0 14838900 -0.0065574871 -0.0065574871 1.5874785e-08 1.582981e-07 -5.0968425e-08 -5.9705326e-08 -0.0065574871 0 14839000 -0.0065574872 -0.0065574872 1.5855818e-08 1.57898e-07 -5.083321e-08 -5.9497333e-08 -0.0065574872 0 14839082 -0.0065574872 -0.0065574872 1.5839101e-08 1.5756343e-07 -5.0720385e-08 -5.9325739e-08 -0.0065574872 0 Loop time of 43.896 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655747773019 -0.00655748723594 -0.00655748723663 Force two-norm initial, final = 2.50245e-06 8.29144e-07 Force max component initial, final = 2.08967e-06 1.27668e-07 Final line search alpha, max atom move = 1 1.27668e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.714 | 39.714 | 39.714 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98278 | 0.98278 | 0.98278 | 0.0 | 2.24 Output | 0.023891 | 0.023891 | 0.023891 | 0.0 | 0.05 Modify | 0.051682 | 0.051682 | 0.051682 | 0.0 | 0.12 Other | | 3.124 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14839082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14839082 -0.0065582455 -0.0065582455 -0.001058369 0.0010103946 -0.00091250558 -0.0032729962 -0.0065582455 0 14839100 -0.0065582461 -0.0065582461 -7.9651041e-05 0.00052125951 -0.00013019675 -0.00063001588 -0.0065582461 0 14839200 -0.0065582465 -0.0065582465 -3.2749297e-07 -9.7766557e-07 -1.8768974e-07 1.8287641e-07 -0.0065582465 0 14839300 -0.0065582468 -0.0065582468 -3.1799456e-07 -1.9178684e-06 5.7672546e-07 3.871593e-07 -0.0065582468 0 14839400 -0.0065582471 -0.0065582471 -3.0818963e-07 -1.8661303e-06 5.6318283e-07 3.7837854e-07 -0.0065582471 0 14839500 -0.0065582474 -0.0065582474 -2.9873236e-07 -1.8134832e-06 5.4756106e-07 3.6972508e-07 -0.0065582474 0 14839600 -0.0065582477 -0.0065582477 -2.8961112e-07 -1.7624016e-06 5.3237743e-07 3.6119083e-07 -0.0065582477 0 14839700 -0.006558248 -0.006558248 -2.8081213e-07 -1.7128439e-06 5.1762694e-07 3.5278057e-07 -0.006558248 0 14839800 -0.0065582482 -0.0065582482 -2.7232226e-07 -1.664763e-06 5.0329754e-07 3.4449867e-07 -0.0065582482 0 14839900 -0.0065582485 -0.0065582485 -2.6412897e-07 -1.6181132e-06 4.8937743e-07 3.3634883e-07 -0.0065582485 0 14840000 -0.0065582487 -0.0065582487 -2.5622032e-07 -1.5728502e-06 4.7585507e-07 3.2833415e-07 -0.0065582487 0 14840100 -0.0065582489 -0.0065582489 -2.4858493e-07 -1.5289312e-06 4.6271926e-07 3.2045718e-07 -0.0065582489 0 14840200 -0.0065582491 -0.0065582491 -2.4121195e-07 -1.4863148e-06 4.4995903e-07 3.1271992e-07 -0.0065582491 0 14840300 -0.0065582493 -0.0065582493 -2.34091e-07 -1.4449607e-06 4.3756372e-07 3.0512394e-07 -0.0065582493 0 14840400 -0.0065582495 -0.0065582495 -2.272122e-07 -1.4048299e-06 4.2552295e-07 2.9767037e-07 -0.0065582495 0 14840500 -0.0065582497 -0.0065582497 -2.205661e-07 -1.3658849e-06 4.138266e-07 2.9035997e-07 -0.0065582497 0 14840600 -0.0065582499 -0.0065582499 -2.1414368e-07 -1.328089e-06 4.0246481e-07 2.8319311e-07 -0.0065582499 0 14840700 -0.0065582501 -0.0065582501 -2.0793633e-07 -1.2914068e-06 3.9142798e-07 2.7616987e-07 -0.0065582501 0 14840800 -0.0065582502 -0.0065582502 -2.0193581e-07 -1.2558042e-06 3.8070677e-07 2.6929005e-07 -0.0065582502 0 14840900 -0.0065582504 -0.0065582504 -1.9613423e-07 -1.2212479e-06 3.702921e-07 2.6255316e-07 -0.0065582504 0 14841000 -0.0065582505 -0.0065582505 -1.9052408e-07 -1.1877059e-06 3.6017512e-07 2.5595849e-07 -0.0065582505 0 14841100 -0.0065582507 -0.0065582507 -1.8509816e-07 -1.1551468e-06 3.5034722e-07 2.4950512e-07 -0.0065582507 0 14841200 -0.0065582508 -0.0065582508 -1.7984956e-07 -1.1235407e-06 3.4080005e-07 2.4319194e-07 -0.0065582508 0 14841300 -0.006558251 -0.006558251 -1.747717e-07 -1.0928582e-06 3.3152545e-07 2.3701765e-07 -0.006558251 0 14841400 -0.0065582511 -0.0065582511 -1.6985826e-07 -1.0630711e-06 3.2251552e-07 2.3098084e-07 -0.0065582511 0 14841500 -0.0065582512 -0.0065582512 -1.651032e-07 -1.0341521e-06 3.1376256e-07 2.2507994e-07 -0.0065582512 0 14841600 -0.0065582513 -0.0065582513 -1.605007e-07 -1.0060745e-06 3.0525909e-07 2.1931326e-07 -0.0065582513 0 14841700 -0.0065582514 -0.0065582514 -1.5604523e-07 -9.7881258e-07 2.9699786e-07 2.1367901e-07 -0.0065582514 0 14841800 -0.0065582516 -0.0065582516 -1.5173148e-07 -9.5234155e-07 2.8897179e-07 2.0817533e-07 -0.0065582516 0 14841900 -0.0065582517 -0.0065582517 -1.4755431e-07 -9.2663722e-07 2.8117403e-07 2.0280025e-07 -0.0065582517 0 14842000 -0.0065582518 -0.0065582518 -1.4350887e-07 -9.0167627e-07 2.735979e-07 1.9755177e-07 -0.0065582518 0 14842100 -0.0065582519 -0.0065582519 -1.3959044e-07 -8.7743602e-07 2.6623692e-07 1.9242779e-07 -0.0065582519 0 14842200 -0.006558252 -0.006558252 -1.3579452e-07 -8.5389456e-07 2.590848e-07 1.874262e-07 -0.006558252 0 14842300 -0.0065582521 -0.0065582521 -1.3211679e-07 -8.3103067e-07 2.5213544e-07 1.8254486e-07 -0.0065582521 0 14842400 -0.0065582522 -0.0065582522 -1.285531e-07 -8.0882376e-07 2.4538289e-07 1.7778156e-07 -0.0065582522 0 14842500 -0.0065582522 -0.0065582522 -1.2509948e-07 -7.8725392e-07 2.3882139e-07 1.7313408e-07 -0.0065582522 0 14842600 -0.0065582523 -0.0065582523 -1.217521e-07 -7.6630185e-07 2.3244533e-07 1.6860021e-07 -0.0065582523 0 14842700 -0.0065582524 -0.0065582524 -1.1850726e-07 -7.4594882e-07 2.2624931e-07 1.6417772e-07 -0.0065582524 0 14842800 -0.0065582525 -0.0065582525 -1.1536146e-07 -7.2617675e-07 2.2022802e-07 1.5986434e-07 -0.0065582525 0 14842900 -0.0065582526 -0.0065582526 -1.1231128e-07 -7.0696805e-07 2.1437635e-07 1.5565786e-07 -0.0065582526 0 14843000 -0.0065582527 -0.0065582527 -1.0935348e-07 -6.8830576e-07 2.0868932e-07 1.5155601e-07 -0.0065582527 0 14843100 -0.0065582527 -0.0065582527 -1.064849e-07 -6.7017339e-07 2.0316211e-07 1.475566e-07 -0.0065582527 0 14843200 -0.0065582528 -0.0065582528 -1.0370253e-07 -6.52555e-07 1.9779004e-07 1.4365738e-07 -0.0065582528 0 14843300 -0.0065582529 -0.0065582529 -1.0100346e-07 -6.354351e-07 1.9256855e-07 1.3985616e-07 -0.0065582529 0 14843400 -0.0065582529 -0.0065582529 -9.8384917e-08 -6.1879876e-07 1.8749323e-07 1.3615078e-07 -0.0065582529 0 14843500 -0.006558253 -0.006558253 -9.5844202e-08 -6.0263144e-07 1.825598e-07 1.3253904e-07 -0.006558253 0 14843600 -0.0065582531 -0.0065582531 -9.3378716e-08 -5.8691908e-07 1.777641e-07 1.2901883e-07 -0.0065582531 0 14843700 -0.0065582531 -0.0065582531 -9.0985974e-08 -5.7164808e-07 1.731021e-07 1.2558805e-07 -0.0065582531 0 14843800 -0.0065582532 -0.0065582532 -8.8663582e-08 -5.5680522e-07 1.6856989e-07 1.2224459e-07 -0.0065582532 0 14843900 -0.0065582533 -0.0065582533 -8.6409223e-08 -5.4237773e-07 1.6416366e-07 1.189864e-07 -0.0065582533 0 14844000 -0.0065582533 -0.0065582533 -8.4220678e-08 -5.2835324e-07 1.5987973e-07 1.1581147e-07 -0.0065582533 0 14844100 -0.0065582534 -0.0065582534 -8.2095798e-08 -5.1471971e-07 1.5571454e-07 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0 14847800 -0.0065582551 -0.0065582551 -3.4106101e-08 -2.0295103e-07 6.036799e-08 4.0264741e-08 -0.0065582551 0 14847900 -0.0065582551 -0.0065582551 -3.3364051e-08 -1.9808883e-07 5.8881763e-08 3.911491e-08 -0.0065582551 0 14848000 -0.0065582552 -0.0065582552 -3.2641046e-08 -1.9335112e-07 5.7433737e-08 3.7994244e-08 -0.0065582552 0 14848100 -0.0065582552 -0.0065582552 -3.1936549e-08 -1.8873445e-07 5.6022837e-08 3.6901963e-08 -0.0065582552 0 14848200 -0.0065582552 -0.0065582552 -3.125002e-08 -1.8423542e-07 5.4648034e-08 3.583733e-08 -0.0065582552 0 14848300 -0.0065582553 -0.0065582553 -3.058096e-08 -1.7985078e-07 5.3308316e-08 3.4799582e-08 -0.0065582553 0 14848400 -0.0065582553 -0.0065582553 -2.9928863e-08 -1.7557735e-07 5.2002727e-08 3.3788034e-08 -0.0065582553 0 14848500 -0.0065582553 -0.0065582553 -2.9293252e-08 -1.7141205e-07 5.0730318e-08 3.2801975e-08 -0.0065582553 0 14848600 -0.0065582554 -0.0065582554 -2.8673661e-08 -1.6735187e-07 4.9490168e-08 3.1840725e-08 -0.0065582554 0 14848700 -0.0065582554 -0.0065582554 -2.8069627e-08 -1.6339393e-07 4.8281394e-08 3.0903653e-08 -0.0065582554 0 14848800 -0.0065582554 -0.0065582554 -2.7480747e-08 -1.5953542e-07 4.7103115e-08 2.9990068e-08 -0.0065582554 0 14848900 -0.0065582555 -0.0065582555 -2.6906554e-08 -1.5577358e-07 4.5954518e-08 2.9099395e-08 -0.0065582555 0 14849000 -0.0065582555 -0.0065582555 -2.6346674e-08 -1.5210578e-07 4.4834766e-08 2.8230987e-08 -0.0065582555 0 14849082 -0.0065582555 -0.0065582555 -2.5897954e-08 -1.4916655e-07 4.3937553e-08 2.7535131e-08 -0.0065582555 0 Loop time of 43.9228 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655824552529 -0.00655825552865 -0.00655825552899 Force two-norm initial, final = 9.55691e-06 5.80642e-07 Force max component initial, final = 8.6472e-06 9.93226e-08 Final line search alpha, max atom move = 1 9.93226e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.47 | 39.47 | 39.47 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1257 | 1.1257 | 1.1257 | 0.0 | 2.56 Output | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 0.01 Modify | 0.088681 | 0.088681 | 0.088681 | 0.0 | 0.20 Other | | 3.235 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14849082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14849082 -0.0065595305 -0.0065595305 -0.0017782595 0.0017918624 -0.0015940441 -0.005532597 -0.0065595305 0 14849100 -0.0065595321 -0.0065595321 -0.00013395168 0.00090894573 -0.00024188835 -0.0010689124 -0.0065595321 0 14849200 -0.0065595333 -0.0065595333 -6.4533828e-07 -1.73594e-06 -3.7836158e-07 1.782867e-07 -0.0065595333 0 14849300 -0.0065595343 -0.0065595343 -6.2683013e-07 -3.4104247e-06 9.8832043e-07 5.4161384e-07 -0.0065595343 0 14849400 -0.0065595353 -0.0065595353 -6.0783278e-07 -3.3274283e-06 9.6842581e-07 5.3550416e-07 -0.0065595353 0 14849500 -0.0065595362 -0.0065595362 -5.8954682e-07 -3.2424212e-06 9.4466147e-07 5.2911928e-07 -0.0065595362 0 14849600 -0.0065595371 -0.0065595371 -5.7194521e-07 -3.1598165e-06 9.2149453e-07 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1.5853913e-07 -0.006559556 0 14856000 -0.0065595561 -0.0065595561 -1.2102222e-07 -7.3528527e-07 2.1673346e-07 1.5548516e-07 -0.0065595561 0 14856100 -0.0065595562 -0.0065595562 -1.1871526e-07 -7.2116812e-07 2.1252313e-07 1.5249921e-07 -0.0065595562 0 14856200 -0.0065595563 -0.0065595563 -1.1646788e-07 -7.0739992e-07 2.0841641e-07 1.4957986e-07 -0.0065595563 0 14856300 -0.0065595564 -0.0065595564 -1.1427829e-07 -6.93971e-07 2.0441051e-07 1.4672561e-07 -0.0065595564 0 14856400 -0.0065595564 -0.0065595564 -1.1214475e-07 -6.8087198e-07 2.0050264e-07 1.4393507e-07 -0.0065595564 0 14856500 -0.0065595565 -0.0065595565 -1.1006557e-07 -6.680937e-07 1.9669016e-07 1.4120682e-07 -0.0065595565 0 14856600 -0.0065595566 -0.0065595566 -1.0803913e-07 -6.5562734e-07 1.9297047e-07 1.3853948e-07 -0.0065595566 0 14856700 -0.0065595567 -0.0065595567 -1.0606385e-07 -6.434643e-07 1.8934106e-07 1.3593168e-07 -0.0065595567 0 14856800 -0.0065595568 -0.0065595568 -1.0413823e-07 -6.3159624e-07 1.8579947e-07 1.3338209e-07 -0.0065595568 0 14856900 -0.0065595569 -0.0065595569 -1.022608e-07 -6.2001507e-07 1.8234332e-07 1.3088936e-07 -0.0065595569 0 14857000 -0.0065595569 -0.0065595569 -1.0043013e-07 -6.0871294e-07 1.7897032e-07 1.2845224e-07 -0.0065595569 0 14857100 -0.006559557 -0.006559557 -9.864486e-08 -5.976822e-07 1.7567821e-07 1.2606941e-07 -0.006559557 0 14857200 -0.0065595571 -0.0065595571 -9.690367e-08 -5.8691547e-07 1.7246481e-07 1.2373965e-07 -0.0065595571 0 14857300 -0.0065595572 -0.0065595572 -9.5205273e-08 -5.7640553e-07 1.69328e-07 1.2146171e-07 -0.0065595572 0 14857400 -0.0065595573 -0.0065595573 -9.3548432e-08 -5.6614544e-07 1.6626572e-07 1.1923442e-07 -0.0065595573 0 14857500 -0.0065595573 -0.0065595573 -9.1931938e-08 -5.5612839e-07 1.6327599e-07 1.1705659e-07 -0.0065595573 0 14857600 -0.0065595574 -0.0065595574 -9.0354649e-08 -5.4634782e-07 1.6035683e-07 1.1492704e-07 -0.0065595574 0 14857700 -0.0065595575 -0.0065595575 -8.8815435e-08 -5.3679733e-07 1.5750638e-07 1.1284465e-07 -0.0065595575 0 14857800 -0.0065595575 -0.0065595575 -8.7313209e-08 -5.2747074e-07 1.5472279e-07 1.1080832e-07 -0.0065595575 0 14857900 -0.0065595576 -0.0065595576 -8.5846923e-08 -5.18362e-07 1.5200427e-07 1.0881696e-07 -0.0065595576 0 14858000 -0.0065595577 -0.0065595577 -8.4415559e-08 -5.094653e-07 1.4934911e-07 1.0686951e-07 -0.0065595577 0 14858100 -0.0065595578 -0.0065595578 -8.3018131e-08 -5.0077492e-07 1.4675561e-07 1.0496492e-07 -0.0065595578 0 14858200 -0.0065595578 -0.0065595578 -8.1653688e-08 -4.9228537e-07 1.4422213e-07 1.0310217e-07 -0.0065595578 0 14858300 -0.0065595579 -0.0065595579 -8.0321296e-08 -4.8399128e-07 1.4174711e-07 1.0128029e-07 -0.0065595579 0 14858400 -0.006559558 -0.006559558 -7.9020087e-08 -4.7588747e-07 1.3932895e-07 9.9498259e-08 -0.006559558 0 14858500 -0.006559558 -0.006559558 -7.7749164e-08 -4.6796887e-07 1.369662e-07 9.7755173e-08 -0.006559558 0 14858600 -0.0065595581 -0.0065595581 -7.6507704e-08 -4.6023058e-07 1.3465739e-07 9.6050078e-08 -0.0065595581 0 14858700 -0.0065595581 -0.0065595581 -7.5294901e-08 -4.5266784e-07 1.3240108e-07 9.4382061e-08 -0.0065595581 0 14858800 -0.0065595582 -0.0065595582 -7.4109955e-08 -4.4527602e-07 1.3019592e-07 9.2750235e-08 -0.0065595582 0 14858900 -0.0065595583 -0.0065595583 -7.2952104e-08 -4.3805062e-07 1.2804055e-07 9.1153758e-08 -0.0065595583 0 14859000 -0.0065595583 -0.0065595583 -7.182061e-08 -4.3098727e-07 1.2593368e-07 8.9591756e-08 -0.0065595583 0 14859082 -0.0065595584 -0.0065595584 -7.0911959e-08 -4.2531327e-07 1.2424134e-07 8.8336049e-08 -0.0065595584 0 Loop time of 43.8661 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065595304658 -0.00655955837762 -0.00655955837822 Force two-norm initial, final = 1.62764e-05 7.72804e-07 Force max component initial, final = 1.4616e-05 1.5428e-07 Final line search alpha, max atom move = 1 1.5428e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.723 | 39.723 | 39.723 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0072 | 1.0072 | 1.0072 | 0.0 | 2.30 Output | 0.040241 | 0.040241 | 0.040241 | 0.0 | 0.09 Modify | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.23 Other | | 2.996 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14859082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14859082 -0.006561275 -0.006561275 -0.0023828034 0.0025313794 -0.0022419866 -0.0074378031 -0.006561275 0 14859100 -0.0065612781 -0.0065612781 -0.00017953318 0.0012661899 -0.00036283692 -0.0014419525 -0.0065612781 0 14859200 -0.0065612805 -0.0065612805 -9.2594867e-07 -1.9252518e-06 -7.8590875e-07 -6.6685463e-08 -0.0065612805 0 14859300 -0.0065612825 -0.0065612825 -8.991906e-07 -4.3218771e-06 1.1742778e-06 4.5002747e-07 -0.0065612825 0 14859400 -0.0065612844 -0.0065612844 -8.7183307e-07 -4.2232503e-06 1.153977e-06 4.5377409e-07 -0.0065612844 0 14859500 -0.0065612863 -0.0065612863 -8.4554191e-07 -4.1210955e-06 1.1279113e-06 4.565585e-07 -0.0065612863 0 14859600 -0.0065612881 -0.0065612881 -8.202736e-07 -4.0217202e-06 1.1024236e-06 4.5847588e-07 -0.0065612881 0 14859700 -0.0065612897 -0.0065612897 -7.9598078e-07 -3.9250629e-06 1.0775227e-06 4.595979e-07 -0.0065612897 0 14859800 -0.0065612913 -0.0065612913 -7.7261861e-07 -3.8310462e-06 1.0531987e-06 4.5999168e-07 -0.0065612913 0 14859900 -0.0065612929 -0.0065612929 -7.5014455e-07 -3.7395952e-06 1.0294418e-06 4.5971978e-07 -0.0065612929 0 14860000 -0.0065612944 -0.0065612944 -7.2851831e-07 -3.650637e-06 1.0062417e-06 4.5884029e-07 -0.0065612944 0 14860100 -0.0065612958 -0.0065612958 -7.0770169e-07 -3.5641006e-06 9.835883e-07 4.5740719e-07 -0.0065612958 0 14860200 -0.0065612971 -0.0065612971 -6.8765845e-07 -3.4799173e-06 9.6147121e-07 4.5547069e-07 -0.0065612971 0 14860300 -0.0065612984 -0.0065612984 -6.6835421e-07 -3.3980201e-06 9.3988012e-07 4.5307739e-07 -0.0065612984 0 14860400 -0.0065612997 -0.0065612997 -6.4975636e-07 -3.3183443e-06 9.188047e-07 4.5027054e-07 -0.0065612997 0 14860500 -0.0065613008 -0.0065613008 -6.318339e-07 -3.2408267e-06 8.9823463e-07 4.4709034e-07 -0.0065613008 0 14860600 -0.006561302 -0.006561302 -6.1455746e-07 -3.1654059e-06 8.7815959e-07 4.4357398e-07 -0.006561302 0 14860700 -0.0065613031 -0.0065613031 -5.9789908e-07 -3.0920226e-06 8.5856932e-07 4.3975605e-07 -0.0065613031 0 14860800 -0.0065613041 -0.0065613041 -5.8183224e-07 -3.0206188e-06 8.3945359e-07 4.356685e-07 -0.0065613041 0 14860900 -0.0065613051 -0.0065613051 -5.6633171e-07 -2.9511384e-06 8.2080226e-07 4.31341e-07 -0.0065613051 0 14861000 -0.0065613061 -0.0065613061 -5.5137352e-07 -2.8835268e-06 8.0260529e-07 4.2680096e-07 -0.0065613061 0 14861100 -0.006561307 -0.006561307 -5.3693486e-07 -2.817731e-06 7.8485268e-07 4.2207379e-07 -0.006561307 0 14861200 -0.0065613079 -0.0065613079 -5.2299405e-07 -2.7536997e-06 7.6753459e-07 4.1718292e-07 -0.0065613079 0 14861300 -0.0065613088 -0.0065613088 -5.0953042e-07 -2.6913826e-06 7.5064127e-07 4.1215006e-07 -0.0065613088 0 14861400 -0.0065613096 -0.0065613096 -4.9652436e-07 -2.6307313e-06 7.3416306e-07 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3.0869013e-07 -0.0065613206 0 14863300 -0.0065613211 -0.0065613211 -3.1595003e-07 -1.7394922e-06 4.8817386e-07 3.0346828e-07 -0.0065613211 0 14863400 -0.0065613215 -0.0065613215 -3.0911285e-07 -1.7038416e-06 4.7819731e-07 2.9830573e-07 -0.0065613215 0 14863500 -0.0065613219 -0.0065613219 -3.0247749e-07 -1.6691052e-06 4.6846766e-07 2.9320508e-07 -0.0065613219 0 14863600 -0.0065613223 -0.0065613223 -2.9603679e-07 -1.6352576e-06 4.5897859e-07 2.881686e-07 -0.0065613223 0 14863700 -0.0065613227 -0.0065613227 -2.8978388e-07 -1.6022738e-06 4.4972393e-07 2.8319828e-07 -0.0065613227 0 14863800 -0.0065613231 -0.0065613231 -2.8371217e-07 -1.57013e-06 4.4069766e-07 2.7829582e-07 -0.0065613231 0 14863900 -0.0065613235 -0.0065613235 -2.7781534e-07 -1.5388026e-06 4.3189388e-07 2.7346266e-07 -0.0065613235 0 14864000 -0.0065613239 -0.0065613239 -2.7208734e-07 -1.5082689e-06 4.2330687e-07 2.6870001e-07 -0.0065613239 0 14864100 -0.0065613243 -0.0065613243 -2.6652234e-07 -1.4785069e-06 4.14931e-07 2.6400885e-07 -0.0065613243 0 14864200 -0.0065613246 -0.0065613246 -2.6111477e-07 -1.4494951e-06 4.0676082e-07 2.5938997e-07 -0.0065613246 0 14864300 -0.006561325 -0.006561325 -2.5585927e-07 -1.4212127e-06 3.9879098e-07 2.5484395e-07 -0.006561325 0 14864400 -0.0065613253 -0.0065613253 -2.507507e-07 -1.3936396e-06 3.9101627e-07 2.5037124e-07 -0.0065613253 0 14864500 -0.0065613256 -0.0065613256 -2.4578411e-07 -1.3667561e-06 3.8343164e-07 2.4597211e-07 -0.0065613256 0 14864600 -0.0065613259 -0.0065613259 -2.4095475e-07 -1.340543e-06 3.7603211e-07 2.4164669e-07 -0.0065613259 0 14864700 -0.0065613263 -0.0065613263 -2.3625808e-07 -1.3149821e-06 3.6881285e-07 2.3739496e-07 -0.0065613263 0 14864800 -0.0065613266 -0.0065613266 -2.3168969e-07 -1.2900551e-06 3.6176919e-07 2.3321684e-07 -0.0065613266 0 14864900 -0.0065613269 -0.0065613269 -2.2724538e-07 -1.2657447e-06 3.5489651e-07 2.2911207e-07 -0.0065613269 0 14865000 -0.0065613272 -0.0065613272 -2.2292108e-07 -1.242034e-06 3.4819036e-07 2.2508037e-07 -0.0065613272 0 14865100 -0.0065613275 -0.0065613275 -2.187129e-07 -1.2189064e-06 3.4164638e-07 2.2112128e-07 -0.0065613275 0 14865200 -0.0065613277 -0.0065613277 -2.1461708e-07 -1.1963459e-06 3.3526033e-07 2.1723434e-07 -0.0065613277 0 14865300 -0.006561328 -0.006561328 -2.1063001e-07 -1.1743371e-06 3.2902806e-07 2.1341895e-07 -0.006561328 0 14865400 -0.0065613283 -0.0065613283 -2.0674822e-07 -1.1528647e-06 3.2294557e-07 2.0967451e-07 -0.0065613283 0 14865500 -0.0065613286 -0.0065613286 -2.0296835e-07 -1.1319143e-06 3.1700891e-07 2.0600033e-07 -0.0065613286 0 14865600 -0.0065613288 -0.0065613288 -1.9928718e-07 -1.1114715e-06 3.1121428e-07 2.0239566e-07 -0.0065613288 0 14865700 -0.0065613291 -0.0065613291 -1.9570161e-07 -1.0915225e-06 3.0555794e-07 1.9885971e-07 -0.0065613291 0 14865800 -0.0065613293 -0.0065613293 -1.9220864e-07 -1.0720538e-06 3.0003629e-07 1.9539165e-07 -0.0065613293 0 14865900 -0.0065613296 -0.0065613296 -1.8880538e-07 -1.0530526e-06 2.9464579e-07 1.9199064e-07 -0.0065613296 0 14866000 -0.0065613298 -0.0065613298 -1.8548907e-07 -1.0345059e-06 2.89383e-07 1.8865573e-07 -0.0065613298 0 14866100 -0.00656133 -0.00656133 -1.8225701e-07 -1.0164017e-06 2.8424458e-07 1.8538606e-07 -0.00656133 0 14866200 -0.0065613303 -0.0065613303 -1.7910662e-07 -9.987278e-07 2.7922729e-07 1.8218066e-07 -0.0065613303 0 14866300 -0.0065613305 -0.0065613305 -1.7603542e-07 -9.8147273e-07 2.7432793e-07 1.7903853e-07 -0.0065613305 0 14866400 -0.0065613307 -0.0065613307 -1.7304099e-07 -9.6462516e-07 2.6954345e-07 1.7595876e-07 -0.0065613307 0 14866500 -0.006561331 -0.006561331 -1.7012102e-07 -9.4817415e-07 2.6487081e-07 1.7294028e-07 -0.006561331 0 14866600 -0.0065613312 -0.0065613312 -1.6727326e-07 -9.3210904e-07 2.6030712e-07 1.6998214e-07 -0.0065613312 0 14866700 -0.0065613314 -0.0065613314 -1.6449556e-07 -9.1641951e-07 2.5584954e-07 1.670833e-07 -0.0065613314 0 14866800 -0.0065613316 -0.0065613316 -1.6178583e-07 -9.0109548e-07 2.5149526e-07 1.6424274e-07 -0.0065613316 0 14866900 -0.0065613318 -0.0065613318 -1.5914205e-07 -8.8612722e-07 2.4724164e-07 1.6145945e-07 -0.0065613318 0 14867000 -0.006561332 -0.006561332 -1.5656227e-07 -8.7150524e-07 2.4308602e-07 1.5873241e-07 -0.006561332 0 14867100 -0.0065613322 -0.0065613322 -1.5404463e-07 -8.5722032e-07 2.3902586e-07 1.5606057e-07 -0.0065613322 0 14867200 -0.0065613324 -0.0065613324 -1.515873e-07 -8.4326352e-07 2.3505868e-07 1.5344295e-07 -0.0065613324 0 14867300 -0.0065613326 -0.0065613326 -1.4918852e-07 -8.2962613e-07 2.3118207e-07 1.508785e-07 -0.0065613326 0 14867400 -0.0065613328 -0.0065613328 -1.4684661e-07 -8.1629972e-07 2.2739367e-07 1.4836623e-07 -0.0065613328 0 14867500 -0.006561333 -0.006561333 -1.4455991e-07 -8.0327606e-07 2.2369121e-07 1.4590513e-07 -0.006561333 0 14867600 -0.0065613332 -0.0065613332 -1.4232685e-07 -7.9054719e-07 2.2007245e-07 1.4349418e-07 -0.0065613332 0 14867700 -0.0065613334 -0.0065613334 -1.4014589e-07 -7.7810534e-07 2.1653524e-07 1.4113243e-07 -0.0065613334 0 14867800 -0.0065613336 -0.0065613336 -1.3801556e-07 -7.6594302e-07 2.1307746e-07 1.3881888e-07 -0.0065613336 0 14867900 -0.0065613337 -0.0065613337 -1.3593441e-07 -7.5405286e-07 2.0969708e-07 1.3655256e-07 -0.0065613337 0 14868000 -0.0065613339 -0.0065613339 -1.3390105e-07 -7.4242777e-07 2.0639209e-07 1.3433252e-07 -0.0065613339 0 14868100 -0.0065613341 -0.0065613341 -1.3191416e-07 -7.3106084e-07 2.0316056e-07 1.3215778e-07 -0.0065613341 0 14868200 -0.0065613343 -0.0065613343 -1.2997243e-07 -7.1994535e-07 2.0000061e-07 1.3002745e-07 -0.0065613343 0 14868300 -0.0065613344 -0.0065613344 -1.280746e-07 -7.0907476e-07 1.9691038e-07 1.2794058e-07 -0.0065613344 0 14868400 -0.0065613346 -0.0065613346 -1.2621945e-07 -6.9844275e-07 1.9388812e-07 1.2589627e-07 -0.0065613346 0 14868500 -0.0065613348 -0.0065613348 -1.2440582e-07 -6.8804314e-07 1.9093206e-07 1.2389362e-07 -0.0065613348 0 14868600 -0.0065613349 -0.0065613349 -1.2263254e-07 -6.7786993e-07 1.8804055e-07 1.2193175e-07 -0.0065613349 0 14868700 -0.0065613351 -0.0065613351 -1.2089854e-07 -6.679173e-07 1.8521191e-07 1.2000978e-07 -0.0065613351 0 14868800 -0.0065613352 -0.0065613352 -1.1920272e-07 -6.5817959e-07 1.8244456e-07 1.1812686e-07 -0.0065613352 0 14868900 -0.0065613354 -0.0065613354 -1.1754406e-07 -6.4865129e-07 1.7973693e-07 1.1628217e-07 -0.0065613354 0 14869000 -0.0065613356 -0.0065613356 -1.1592155e-07 -6.3932704e-07 1.7708753e-07 1.1447487e-07 -0.0065613356 0 14869082 -0.0065613357 -0.0065613357 -1.1461739e-07 -6.318298e-07 1.7495743e-07 1.1302019e-07 -0.0065613357 0 Loop time of 43.6787 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656127499917 -0.00656133568945 -0.00656133569099 Force two-norm initial, final = 2.20914e-05 1.24121e-06 Force max component initial, final = 1.96467e-05 2.92435e-07 Final line search alpha, max atom move = 1 2.92435e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0363 | 1.0363 | 1.0363 | 0.0 | 2.37 Output | 0.003474 | 0.003474 | 0.003474 | 0.0 | 0.01 Modify | 0.047487 | 0.047487 | 0.047487 | 0.0 | 0.11 Other | | 3.146 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14869082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14869082 -0.0065635006 -0.0065635006 -0.002993525 0.0031640738 -0.0032346105 -0.0089100384 -0.0065635006 0 14869100 -0.0065635054 -0.0065635054 -0.00022530432 0.0016138533 -0.00058259809 -0.0017071682 -0.0065635054 0 14869200 -0.006563509 -0.006563509 -1.1312804e-06 -1.295988e-06 -1.6418097e-06 -4.5604353e-07 -0.006563509 0 14869300 -0.0065635122 -0.0065635122 -1.0984679e-06 -4.5480987e-06 1.0742784e-06 1.7841669e-07 -0.0065635122 0 14869400 -0.0065635153 -0.0065635153 -1.0648289e-06 -4.4504599e-06 1.0604652e-06 1.9550804e-07 -0.0065635153 0 14869500 -0.0065635182 -0.0065635182 -1.0325426e-06 -4.3469704e-06 1.0384583e-06 2.1088419e-07 -0.0065635182 0 14869600 -0.006563521 -0.006563521 -1.0015518e-06 -4.2462169e-06 1.0168485e-06 2.2471307e-07 -0.006563521 0 14869700 -0.0065635237 -0.0065635237 -9.7179455e-07 -4.1481468e-06 9.9565892e-07 2.371042e-07 -0.0065635237 0 14869800 -0.0065635263 -0.0065635263 -9.4321261e-07 -4.0526857e-06 9.7488731e-07 2.4816052e-07 -0.0065635263 0 14869900 -0.0065635288 -0.0065635288 -9.1575063e-07 -3.9597611e-06 9.5453088e-07 2.5797831e-07 -0.0065635288 0 14870000 -0.0065635311 -0.0065635311 -8.8935626e-07 -3.8693026e-06 9.3458633e-07 2.6664747e-07 -0.0065635311 0 14870100 -0.0065635334 -0.0065635334 -8.6397987e-07 -3.7812417e-06 9.1504999e-07 2.7425208e-07 -0.0065635334 0 14870200 -0.0065635356 -0.0065635356 -8.3957449e-07 -3.6955119e-06 8.9591779e-07 2.8087063e-07 -0.0065635356 0 14870300 -0.0065635377 -0.0065635377 -8.160956e-07 -3.6120486e-06 8.7718533e-07 2.8657646e-07 -0.0065635377 0 14870400 -0.0065635397 -0.0065635397 -7.9350096e-07 -3.5307889e-06 8.5884792e-07 2.9143808e-07 -0.0065635397 0 14870500 -0.0065635417 -0.0065635417 -7.7175056e-07 -3.4516717e-06 8.4090061e-07 2.9551942e-07 -0.0065635417 0 14870600 -0.0065635435 -0.0065635435 -7.5080644e-07 -3.3746378e-06 8.2333823e-07 2.9888021e-07 -0.0065635435 0 14870700 -0.0065635453 -0.0065635453 -7.306326e-07 -3.2996293e-06 8.0615538e-07 3.0157614e-07 -0.0065635453 0 14870800 -0.0065635471 -0.0065635471 -7.1119483e-07 -3.2265903e-06 7.8934653e-07 3.0365926e-07 -0.0065635471 0 14870900 -0.0065635488 -0.0065635488 -6.9246072e-07 -3.1554662e-06 7.7290598e-07 3.0517804e-07 -0.0065635488 0 14871000 -0.0065635504 -0.0065635504 -6.7439947e-07 -3.0862041e-06 7.5682789e-07 3.0617775e-07 -0.0065635504 0 14871100 -0.0065635519 -0.0065635519 -6.5698182e-07 -3.0187524e-06 7.4110634e-07 3.0670059e-07 -0.0065635519 0 14871200 -0.0065635534 -0.0065635534 -6.4017998e-07 -2.9530611e-06 7.2573533e-07 3.0678589e-07 -0.0065635534 0 14871300 -0.0065635549 -0.0065635549 -6.2396753e-07 -2.8890817e-06 7.1070876e-07 3.0647031e-07 -0.0065635549 0 14871400 -0.0065635563 -0.0065635563 -6.0831939e-07 -2.8267667e-06 6.9602052e-07 3.0578801e-07 -0.0065635563 0 14871500 -0.0065635576 -0.0065635576 -5.9321168e-07 -2.7660703e-06 6.8166444e-07 3.0477078e-07 -0.0065635576 0 14871600 -0.006563559 -0.006563559 -5.786217e-07 -2.7069477e-06 6.6763433e-07 3.0344827e-07 -0.006563559 0 14871700 -0.0065635602 -0.0065635602 -5.6452785e-07 -2.6493556e-06 6.5392401e-07 3.0184803e-07 -0.0065635602 0 14871800 -0.0065635615 -0.0065635615 -5.5090959e-07 -2.5932518e-06 6.4052727e-07 2.9999572e-07 -0.0065635615 0 14871900 -0.0065635626 -0.0065635626 -5.3774734e-07 -2.5385952e-06 6.2743797e-07 2.9791518e-07 -0.0065635626 0 14872000 -0.0065635638 -0.0065635638 -5.2502248e-07 -2.4853459e-06 6.1464993e-07 2.9562858e-07 -0.0065635638 0 14872100 -0.0065635649 -0.0065635649 -5.1271726e-07 -2.4334653e-06 6.0215702e-07 2.9315655e-07 -0.0065635649 0 14872200 -0.006563566 -0.006563566 -5.0081477e-07 -2.3829157e-06 5.8995318e-07 2.9051821e-07 -0.006563566 0 14872300 -0.0065635671 -0.0065635671 -4.8929892e-07 -2.3336604e-06 5.7803237e-07 2.8773131e-07 -0.0065635671 0 14872400 -0.0065635681 -0.0065635681 -4.7815431e-07 -2.2856639e-06 5.6638861e-07 2.8481238e-07 -0.0065635681 0 14872500 -0.0065635691 -0.0065635691 -4.6736633e-07 -2.2388916e-06 5.5501598e-07 2.8177666e-07 -0.0065635691 0 14872600 -0.0065635701 -0.0065635701 -4.5692099e-07 -2.1933099e-06 5.4390861e-07 2.7863833e-07 -0.0065635701 0 14872700 -0.006563571 -0.006563571 -4.4680497e-07 -2.1488861e-06 5.3306071e-07 2.7541049e-07 -0.006563571 0 14872800 -0.0065635719 -0.0065635719 -4.3700554e-07 -2.1055885e-06 5.2246656e-07 2.721053e-07 -0.0065635719 0 14872900 -0.0065635728 -0.0065635728 -4.2751055e-07 -2.0633862e-06 5.1212055e-07 2.6873398e-07 -0.0065635728 0 14873000 -0.0065635737 -0.0065635737 -4.1830839e-07 -2.0222491e-06 5.0201708e-07 2.653069e-07 -0.0065635737 0 14873100 -0.0065635745 -0.0065635745 -4.0938799e-07 -1.9821483e-06 4.9215068e-07 2.6183364e-07 -0.0065635745 0 14873200 -0.0065635753 -0.0065635753 -4.0073876e-07 -1.9430553e-06 4.8251596e-07 2.5832304e-07 -0.0065635753 0 14873300 -0.0065635761 -0.0065635761 -3.9235057e-07 -1.9049425e-06 4.731076e-07 2.5478324e-07 -0.0065635761 0 14873400 -0.0065635769 -0.0065635769 -3.8421375e-07 -1.8677833e-06 4.6392038e-07 2.512217e-07 -0.0065635769 0 14873500 -0.0065635777 -0.0065635777 -3.7631903e-07 -1.8315516e-06 4.5494917e-07 2.4764537e-07 -0.0065635777 0 14873600 -0.0065635784 -0.0065635784 -3.6865757e-07 -1.7962222e-06 4.4618892e-07 2.4406053e-07 -0.0065635784 0 14873700 -0.0065635792 -0.0065635792 -3.612209e-07 -1.7617704e-06 4.3763467e-07 2.4047301e-07 -0.0065635792 0 14873800 -0.0065635799 -0.0065635799 -3.5400089e-07 -1.7281724e-06 4.2928158e-07 2.3688811e-07 -0.0065635799 0 14873900 -0.0065635806 -0.0065635806 -3.4698978e-07 -1.6954049e-06 4.2112487e-07 2.333107e-07 -0.0065635806 0 14874000 -0.0065635813 -0.0065635813 -3.4018014e-07 -1.6634455e-06 4.1315984e-07 2.2974522e-07 -0.0065635813 0 14874100 -0.0065635819 -0.0065635819 -3.3356484e-07 -1.6322722e-06 4.0538194e-07 2.2619569e-07 -0.0065635819 0 14874200 -0.0065635826 -0.0065635826 -3.2713704e-07 -1.6018636e-06 3.9778665e-07 2.226658e-07 -0.0065635826 0 14874300 -0.0065635832 -0.0065635832 -3.2089021e-07 -1.5721991e-06 3.9036958e-07 2.1915888e-07 -0.0065635832 0 14874400 -0.0065635838 -0.0065635838 -3.1481807e-07 -1.5432586e-06 3.831264e-07 2.1567794e-07 -0.0065635838 0 14874500 -0.0065635845 -0.0065635845 -3.0891459e-07 -1.5150224e-06 3.7605291e-07 2.1222571e-07 -0.0065635845 0 14874600 -0.0065635851 -0.0065635851 -3.03174e-07 -1.4874716e-06 3.6914498e-07 2.0880462e-07 -0.0065635851 0 14874700 -0.0065635856 -0.0065635856 -2.9759075e-07 -1.4605877e-06 3.6239854e-07 2.0541688e-07 -0.0065635856 0 14874800 -0.0065635862 -0.0065635862 -2.9215955e-07 -1.4343527e-06 3.5580965e-07 2.0206441e-07 -0.0065635862 0 14874900 -0.0065635868 -0.0065635868 -2.8687526e-07 -1.4087492e-06 3.4937446e-07 1.9874898e-07 -0.0065635868 0 14875000 -0.0065635873 -0.0065635873 -2.8173299e-07 -1.3837602e-06 3.4308916e-07 1.9547209e-07 -0.0065635873 0 14875100 -0.0065635879 -0.0065635879 -2.7672801e-07 -1.3593692e-06 3.3695007e-07 1.922351e-07 -0.0065635879 0 14875200 -0.0065635884 -0.0065635884 -2.7185583e-07 -1.3355602e-06 3.3095357e-07 1.8903917e-07 -0.0065635884 0 14875300 -0.006563589 -0.006563589 -2.6711206e-07 -1.3123176e-06 3.2509614e-07 1.8588533e-07 -0.006563589 0 14875400 -0.0065635895 -0.0065635895 -2.6249254e-07 -1.2896263e-06 3.1937431e-07 1.8277439e-07 -0.0065635895 0 14875500 -0.00656359 -0.00656359 -2.5799324e-07 -1.2674716e-06 3.1378474e-07 1.797071e-07 -0.00656359 0 14875600 -0.0065635905 -0.0065635905 -2.5361029e-07 -1.245839e-06 3.0832412e-07 1.7668406e-07 -0.0065635905 0 14875700 -0.006563591 -0.006563591 -2.4933996e-07 -1.2247149e-06 3.0298926e-07 1.7370573e-07 -0.006563591 0 14875800 -0.0065635915 -0.0065635915 -2.4517868e-07 -1.2040855e-06 2.97777e-07 1.7077248e-07 -0.0065635915 0 14875900 -0.0065635919 -0.0065635919 -2.41123e-07 -1.1839379e-06 2.926843e-07 1.6788458e-07 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-0.0065636025 0 14878700 -0.0065636028 -0.0065636028 -1.5970429e-07 -7.7202743e-07 1.8828986e-07 1.0462471e-07 -0.0065636028 0 14878800 -0.0065636031 -0.0065636031 -1.5765122e-07 -7.6150288e-07 1.8562167e-07 1.0292755e-07 -0.0065636031 0 14878900 -0.0065636035 -0.0065636035 -1.556417e-07 -7.5119796e-07 1.8300947e-07 1.0126339e-07 -0.0065636035 0 14879000 -0.0065636038 -0.0065636038 -1.5367454e-07 -7.4110714e-07 1.8045191e-07 9.9631615e-08 -0.0065636038 0 14879082 -0.006563604 -0.006563604 -1.5209228e-07 -7.3298867e-07 1.7839453e-07 9.8317305e-08 -0.006563604 0 Loop time of 43.8409 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065635006346 -0.00656360403679 -0.00656360403991 Force two-norm initial, final = 2.7043e-05 1.76669e-06 Force max component initial, final = 2.35316e-05 4.2258e-07 Final line search alpha, max atom move = 1 4.2258e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93686 | 0.93686 | 0.93686 | 0.0 | 2.14 Output | 0.044113 | 0.044113 | 0.044113 | 0.0 | 0.10 Modify | 0.031207 | 0.031207 | 0.031207 | 0.0 | 0.07 Other | | 3.265 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14879082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14879082 -0.006565723 -0.006565723 -0.0028712997 0.0042077899 -0.0033777212 -0.0094439676 -0.006565723 0 14879100 -0.0065657289 -0.0065657289 -0.00021626872 0.0019176332 -0.00069742989 -0.0018690095 -0.0065657289 0 14879200 -0.0065657334 -0.0065657334 -1.171218e-06 2.1420778e-08 -2.6178722e-06 -9.1720243e-07 -0.0065657334 0 14879300 -0.0065657374 -0.0065657374 -1.1374175e-06 -3.8959224e-06 6.5054258e-07 -1.668726e-07 -0.0065657374 0 14879400 -0.0065657412 -0.0065657412 -1.1027575e-06 -3.8177625e-06 6.4881061e-07 -1.3932049e-07 -0.0065657412 0 14879500 -0.0065657449 -0.0065657449 -1.0695189e-06 -3.7315628e-06 6.3699386e-07 -1.1398765e-07 -0.0065657449 0 14879600 -0.0065657484 -0.0065657484 -1.0376399e-06 -3.6476097e-06 6.2528387e-07 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4.7118668e-08 -0.0065658604 0 14888700 -0.0065658609 -0.0065658609 -1.8126735e-07 -7.1474227e-07 1.2492079e-07 4.6019426e-08 -0.0065658609 0 14888800 -0.0065658614 -0.0065658614 -1.7914841e-07 -7.0556795e-07 1.2318163e-07 4.4941082e-08 -0.0065658614 0 14888900 -0.0065658619 -0.0065658619 -1.7707277e-07 -6.9658005e-07 1.2147833e-07 4.3883412e-08 -0.0065658619 0 14889000 -0.0065658624 -0.0065658624 -1.7503929e-07 -6.87774e-07 1.1981002e-07 4.2846107e-08 -0.0065658624 0 14889082 -0.0065658629 -0.0065658629 -1.734025e-07 -6.8068559e-07 1.1846755e-07 4.2010534e-08 -0.0065658629 0 Loop time of 43.9702 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065657230465 -0.00656586285169 -0.00656586285663 Force two-norm initial, final = 2.94583e-05 2.22272e-06 Force max component initial, final = 2.49365e-05 5.24264e-07 Final line search alpha, max atom move = 1 5.24264e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.077 | 39.077 | 39.077 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2969 | 1.2969 | 1.2969 | 0.0 | 2.95 Output | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.05 Modify | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.26 Other | | 3.459 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14889082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14889082 -0.0065680562 -0.0065680562 -0.0029469326 0.0042733833 -0.0038684436 -0.0092457374 -0.0065680562 0 14889100 -0.0065680621 -0.0065680621 -0.00022153855 0.0019836776 -0.00083556192 -0.0018127314 -0.0065680621 0 14889200 -0.006568067 -0.006568067 -1.0756294e-06 1.577592e-06 -3.5932488e-06 -1.2112315e-06 -0.006568067 0 14889300 -0.0065680712 -0.0065680712 -1.0447053e-06 -2.6715413e-06 -1.9549236e-08 -4.4302542e-07 -0.0065680712 0 14889400 -0.0065680753 -0.0065680753 -1.0132247e-06 -2.6227976e-06 -5.9391487e-09 -4.1093742e-07 -0.0065680753 0 14889500 -0.0065680793 -0.0065680793 -9.8305865e-07 -2.5644533e-06 -3.5000017e-09 -3.8122267e-07 -0.0065680793 0 14889600 -0.0065680831 -0.0065680831 -9.5414808e-07 -2.5076429e-06 -1.3018748e-09 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-2.0663074e-07 -5.9436369e-07 9.7473035e-10 -2.6503275e-08 -0.0065682082 0 14897800 -0.006568209 -0.006568209 -2.0424855e-07 -5.8659992e-07 7.9644803e-10 -2.6942179e-08 -0.006568209 0 14897900 -0.0065682097 -0.0065682097 -2.0191653e-07 -5.7899735e-07 6.2221487e-10 -2.7374458e-08 -0.0065682097 0 14898000 -0.0065682104 -0.0065682104 -1.9963328e-07 -5.7155195e-07 4.5196703e-10 -2.7799851e-08 -0.0065682104 0 14898100 -0.0065682112 -0.0065682112 -1.9739742e-07 -5.6425984e-07 2.8566056e-10 -2.8218098e-08 -0.0065682112 0 14898200 -0.0065682119 -0.0065682119 -1.9520766e-07 -5.5711718e-07 1.2322498e-10 -2.8629031e-08 -0.0065682119 0 14898300 -0.0065682126 -0.0065682126 -1.930627e-07 -5.5012027e-07 -3.539338e-11 -2.903243e-08 -0.0065682126 0 14898400 -0.0065682133 -0.0065682133 -1.9096131e-07 -5.4326551e-07 -1.9025624e-10 -2.9428159e-08 -0.0065682133 0 14898500 -0.006568214 -0.006568214 -1.889023e-07 -5.365494e-07 -3.414258e-10 -2.9816084e-08 -0.006568214 0 14898600 -0.0065682147 -0.0065682147 -1.8688453e-07 -5.2996851e-07 -4.8896114e-10 -3.01961e-08 -0.0065682147 0 14898700 -0.0065682153 -0.0065682153 -1.8490686e-07 -5.2351953e-07 -6.3292864e-10 -3.0568132e-08 -0.0065682153 0 14898800 -0.006568216 -0.006568216 -1.8296824e-07 -5.1719923e-07 -7.7339241e-10 -3.0932111e-08 -0.006568216 0 14898900 -0.0065682167 -0.0065682167 -1.8106762e-07 -5.1100447e-07 -9.1040746e-10 -3.1287996e-08 -0.0065682167 0 14899000 -0.0065682174 -0.0065682174 -1.7920399e-07 -5.0493217e-07 -1.0440564e-09 -3.1635755e-08 -0.0065682174 0 14899082 -0.0065682179 -0.0065682179 -1.7770273e-07 -5.0004218e-07 -1.1511658e-09 -3.1914851e-08 -0.0065682179 0 Loop time of 43.7602 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656805622006 -0.00656821788471 -0.00656821789129 Force two-norm initial, final = 2.95437e-05 2.56381e-06 Force max component initial, final = 2.4408e-05 5.89921e-07 Final line search alpha, max atom move = 1 5.89921e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.384 | 39.384 | 39.384 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2962 | 1.2962 | 1.2962 | 0.0 | 2.96 Output | 0.023793 | 0.023793 | 0.023793 | 0.0 | 0.05 Modify | 0.04748 | 0.04748 | 0.04748 | 0.0 | 0.11 Other | | 3.008 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14899082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14899082 -0.0065700769 -0.0065700769 -0.0024565541 0.0047480135 -0.0043765742 -0.0077411015 -0.0065700769 0 14899100 -0.0065700822 -0.0065700822 -0.00018455785 0.0020715744 -0.0010989999 -0.001526248 -0.0065700822 0 14899200 -0.0065700863 -0.0065700863 -8.1167443e-07 3.6261935e-06 -4.881484e-06 -1.1797327e-06 -0.0065700863 0 14899300 -0.0065700898 -0.0065700898 -7.8965989e-07 -1.1126917e-06 -7.6913476e-07 -4.8715319e-07 -0.0065700898 0 14899400 -0.0065700933 -0.0065700933 -7.6704888e-07 -1.0999853e-06 -7.3933361e-07 -4.6182769e-07 -0.0065700933 0 14899500 -0.0065700966 -0.0065700966 -7.4538215e-07 -1.0754689e-06 -7.2225843e-07 -4.3841916e-07 -0.0065700966 0 14899600 -0.0065700998 -0.0065700998 -7.2461751e-07 -1.051625e-06 -7.0574394e-07 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-1.834296e-07 -9.8024941e-08 -0.0065702172 0 14907700 -0.0065702181 -0.0065702181 -1.8274984e-07 -2.6910205e-07 -1.8130409e-07 -9.7843387e-08 -0.0065702181 0 14907800 -0.0065702189 -0.0065702189 -1.8093757e-07 -2.6592712e-07 -1.7922147e-07 -9.7664117e-08 -0.0065702189 0 14907900 -0.0065702197 -0.0065702197 -1.7916122e-07 -2.6281621e-07 -1.7718066e-07 -9.7486776e-08 -0.0065702197 0 14908000 -0.0065702204 -0.0065702204 -1.774198e-07 -2.5976775e-07 -1.7518062e-07 -9.7311039e-08 -0.0065702204 0 14908100 -0.0065702212 -0.0065702212 -1.7571236e-07 -2.5678016e-07 -1.7322031e-07 -9.71366e-08 -0.0065702212 0 14908200 -0.006570222 -0.006570222 -1.7403795e-07 -2.5385194e-07 -1.7129872e-07 -9.696318e-08 -0.006570222 0 14908300 -0.0065702228 -0.0065702228 -1.7239568e-07 -2.5098162e-07 -1.6941489e-07 -9.6790532e-08 -0.0065702228 0 14908400 -0.0065702235 -0.0065702235 -1.707847e-07 -2.4816777e-07 -1.675679e-07 -9.6618437e-08 -0.0065702235 0 14908500 -0.0065702243 -0.0065702243 -1.6920415e-07 -2.4540898e-07 -1.657568e-07 -9.6446665e-08 -0.0065702243 0 14908600 -0.006570225 -0.006570225 -1.6765323e-07 -2.4270391e-07 -1.6398073e-07 -9.6275044e-08 -0.006570225 0 14908700 -0.0065702258 -0.0065702258 -1.6613115e-07 -2.4005125e-07 -1.622388e-07 -9.6103387e-08 -0.0065702258 0 14908800 -0.0065702265 -0.0065702265 -1.6463715e-07 -2.3744971e-07 -1.6053019e-07 -9.5931556e-08 -0.0065702265 0 14908900 -0.0065702273 -0.0065702273 -1.6317051e-07 -2.3489805e-07 -1.5885407e-07 -9.5759408e-08 -0.0065702273 0 14909000 -0.006570228 -0.006570228 -1.6173051e-07 -2.3239506e-07 -1.5720967e-07 -9.5586814e-08 -0.006570228 0 14909082 -0.0065702286 -0.0065702286 -1.6056912e-07 -2.303781e-07 -1.5588437e-07 -9.5444886e-08 -0.0065702286 0 Loop time of 44.0449 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657007694193 -0.00657022859291 -0.00657022860016 Force two-norm initial, final = 2.73045e-05 2.69283e-06 Force max component initial, final = 2.04316e-05 5.95166e-07 Final line search alpha, max atom move = 1 5.95166e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.871 | 39.871 | 39.871 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0447 | 1.0447 | 1.0447 | 0.0 | 2.37 Output | 0.036713 | 0.036713 | 0.036713 | 0.0 | 0.08 Modify | 0.067924 | 0.067924 | 0.067924 | 0.0 | 0.15 Other | | 3.025 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14909082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14909082 -0.006571388 -0.006571388 -0.0014939105 0.0046023317 -0.0043115281 -0.0047725351 -0.006571388 0 14909100 -0.0065713914 -0.0065713914 -0.00011239469 0.0018572285 -0.0012428055 -0.00095160708 -0.0065713914 0 14909200 -0.0065713938 -0.0065713938 -4.5573671e-07 4.6393895e-06 -5.2375885e-06 -7.6901114e-07 -0.0065713938 0 14909300 -0.0065713959 -0.0065713959 -4.45323e-07 9.1467022e-08 -1.1436881e-06 -2.8374788e-07 -0.0065713959 0 14909400 -0.0065713979 -0.0065713979 -4.3464791e-07 7.7999727e-08 -1.1083383e-06 -2.7360519e-07 -0.0065713979 0 14909500 -0.0065713998 -0.0065713998 -4.24394e-07 7.6645106e-08 -1.0853462e-06 -2.6448094e-07 -0.0065713998 0 14909600 -0.0065714017 -0.0065714017 -4.1454301e-07 7.5315288e-08 -1.0630087e-06 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14915900 -0.0065714736 -0.0065714736 -1.6180939e-07 1.7313532e-08 -3.7639944e-07 -1.2634226e-07 -0.0065714736 0 14916000 -0.0065714743 -0.0065714743 -1.6029479e-07 1.6863783e-08 -3.7174851e-07 -1.2599965e-07 -0.0065714743 0 14916100 -0.0065714751 -0.0065714751 -1.588112e-07 1.6424411e-08 -3.6719616e-07 -1.2566186e-07 -0.0065714751 0 14916200 -0.0065714759 -0.0065714759 -1.5735772e-07 1.5995165e-08 -3.6273984e-07 -1.2532847e-07 -0.0065714759 0 14916300 -0.0065714767 -0.0065714767 -1.5593345e-07 1.5575825e-08 -3.583771e-07 -1.2499907e-07 -0.0065714767 0 14916400 -0.0065714774 -0.0065714774 -1.5453755e-07 1.5166166e-08 -3.5410551e-07 -1.2467329e-07 -0.0065714774 0 14916500 -0.0065714782 -0.0065714782 -1.5316919e-07 1.4765972e-08 -3.4992276e-07 -1.2435079e-07 -0.0065714782 0 14916600 -0.0065714789 -0.0065714789 -1.5182759e-07 1.4375036e-08 -3.4582655e-07 -1.2403124e-07 -0.0065714789 0 14916700 -0.0065714797 -0.0065714797 -1.5051198e-07 1.3993134e-08 -3.418147e-07 -1.2371436e-07 -0.0065714797 0 14916800 -0.0065714804 -0.0065714804 -1.4922163e-07 1.3620061e-08 -3.3788506e-07 -1.2339989e-07 -0.0065714804 0 14916900 -0.0065714812 -0.0065714812 -1.4795583e-07 1.3255612e-08 -3.3403553e-07 -1.2308757e-07 -0.0065714812 0 14917000 -0.0065714819 -0.0065714819 -1.467139e-07 1.2899598e-08 -3.3026409e-07 -1.227772e-07 -0.0065714819 0 14917100 -0.0065714826 -0.0065714826 -1.4549517e-07 1.2551815e-08 -3.2656877e-07 -1.2246855e-07 -0.0065714826 0 14917200 -0.0065714833 -0.0065714833 -1.4429901e-07 1.2212069e-08 -3.2294767e-07 -1.2216145e-07 -0.0065714833 0 14917300 -0.0065714841 -0.0065714841 -1.4312481e-07 1.1880176e-08 -3.193989e-07 -1.218557e-07 -0.0065714841 0 14917400 -0.0065714848 -0.0065714848 -1.4197197e-07 1.1555949e-08 -3.1592066e-07 -1.2155119e-07 -0.0065714848 0 14917500 -0.0065714855 -0.0065714855 -1.4083991e-07 1.1239228e-08 -3.125112e-07 -1.2124775e-07 -0.0065714855 0 14917600 -0.0065714862 -0.0065714862 -1.3972809e-07 1.0929789e-08 -3.0916881e-07 -1.2094527e-07 -0.0065714862 0 14917700 -0.0065714869 -0.0065714869 -1.3863597e-07 1.0627495e-08 -3.058918e-07 -1.2064361e-07 -0.0065714869 0 14917800 -0.0065714876 -0.0065714876 -1.3756303e-07 1.0332172e-08 -3.0267858e-07 -1.2034268e-07 -0.0065714876 0 14917900 -0.0065714883 -0.0065714883 -1.3650877e-07 1.0043649e-08 -2.9952757e-07 -1.200424e-07 -0.0065714883 0 14918000 -0.006571489 -0.006571489 -1.354727e-07 9.7617797e-09 -2.9643722e-07 -1.1974266e-07 -0.006571489 0 14918100 -0.0065714896 -0.0065714896 -1.3445436e-07 9.486384e-09 -2.9340606e-07 -1.194434e-07 -0.0065714896 0 14918200 -0.0065714903 -0.0065714903 -1.334533e-07 9.2173137e-09 -2.9043264e-07 -1.1914456e-07 -0.0065714903 0 14918300 -0.006571491 -0.006571491 -1.3246908e-07 8.9544107e-09 -2.8751555e-07 -1.1884608e-07 -0.006571491 0 14918400 -0.0065714917 -0.0065714917 -1.3150126e-07 8.6975506e-09 -2.8465342e-07 -1.185479e-07 -0.0065714917 0 14918500 -0.0065714923 -0.0065714923 -1.3054944e-07 8.4465706e-09 -2.8184491e-07 -1.1824999e-07 -0.0065714923 0 14918600 -0.006571493 -0.006571493 -1.2961323e-07 8.2013263e-09 -2.7908873e-07 -1.179523e-07 -0.006571493 0 14918700 -0.0065714937 -0.0065714937 -1.2869224e-07 7.9616881e-09 -2.7638362e-07 -1.1765479e-07 -0.0065714937 0 14918800 -0.0065714943 -0.0065714943 -1.277861e-07 7.7275179e-09 -2.7372836e-07 -1.1735746e-07 -0.0065714943 0 14918900 -0.006571495 -0.006571495 -1.2689444e-07 7.498682e-09 -2.7112174e-07 -1.1706027e-07 -0.006571495 0 14919000 -0.0065714956 -0.0065714956 -1.2601691e-07 7.2750582e-09 -2.685626e-07 -1.1676319e-07 -0.0065714956 0 14919082 -0.0065714962 -0.0065714962 -1.2530766e-07 7.0954733e-09 -2.6649875e-07 -1.1651969e-07 -0.0065714962 0 Loop time of 43.7722 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657138799452 -0.00657149614931 -0.00657149615577 Force two-norm initial, final = 2.13736e-05 2.54099e-06 Force max component initial, final = 1.25943e-05 5.201e-07 Final line search alpha, max atom move = 1 5.201e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0041 | 1.0041 | 1.0041 | 0.0 | 2.29 Output | 0.023926 | 0.023926 | 0.023926 | 0.0 | 0.05 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.25 Other | | 3.089 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14919082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14919082 -0.0065715558 -0.0065715558 -2.9107642e-05 0.0043497905 -0.0041642699 -0.00027284345 -0.0065715558 0 14919100 -0.0065715579 -0.0065715579 -3.2298825e-06 0.0015079519 -0.0014413198 -7.6321719e-05 -0.0065715579 0 14919200 -0.0065715588 -0.0065715588 -1.364482e-07 4.3273455e-06 -4.4794908e-06 -2.5719931e-07 -0.0065715588 0 14919300 -0.0065715595 -0.0065715595 -1.3529747e-07 2.1493121e-07 -5.0532349e-07 -1.1550014e-07 -0.0065715595 0 14919400 -0.0065715602 -0.0065715602 -1.3416499e-07 2.008806e-07 -4.8840001e-07 -1.1497557e-07 -0.0065715602 0 14919500 -0.0065715608 -0.0065715608 -1.3305507e-07 1.981266e-07 -4.8248216e-07 -1.1480966e-07 -0.0065715608 0 14919600 -0.0065715615 -0.0065715615 -1.3196711e-07 1.954641e-07 -4.767222e-07 -1.1464325e-07 -0.0065715615 0 14919700 -0.0065715622 -0.0065715622 -1.3090048e-07 1.9286077e-07 -4.7108696e-07 -1.1447524e-07 -0.0065715622 0 14919800 -0.0065715628 -0.0065715628 -1.2985452e-07 1.9031496e-07 -4.6557303e-07 -1.143055e-07 -0.0065715628 0 14919900 -0.0065715635 -0.0065715635 -1.2882866e-07 1.878252e-07 -4.6017721e-07 -1.1413397e-07 -0.0065715635 0 14920000 -0.0065715641 -0.0065715641 -1.2782229e-07 1.8539003e-07 -4.5489638e-07 -1.1396051e-07 -0.0065715641 0 14920100 -0.0065715647 -0.0065715647 -1.2683486e-07 1.8300799e-07 -4.497275e-07 -1.1378507e-07 -0.0065715647 0 14920200 -0.0065715654 -0.0065715654 -1.2586583e-07 1.8067774e-07 -4.4466763e-07 -1.136076e-07 -0.0065715654 0 14920300 -0.006571566 -0.006571566 -1.2491468e-07 1.7839792e-07 -4.3971392e-07 -1.1342805e-07 -0.006571566 0 14920400 -0.0065715666 -0.0065715666 -1.2398092e-07 1.7616721e-07 -4.3486356e-07 -1.1324639e-07 -0.0065715666 0 14920500 -0.0065715673 -0.0065715673 -1.2306404e-07 1.7398435e-07 -4.3011389e-07 -1.1306258e-07 -0.0065715673 0 14920600 -0.0065715679 -0.0065715679 -1.2216359e-07 1.718481e-07 -4.2546227e-07 -1.1287662e-07 -0.0065715679 0 14920700 -0.0065715685 -0.0065715685 -1.2127913e-07 1.6975727e-07 -4.2090616e-07 -1.126885e-07 -0.0065715685 0 14920800 -0.0065715691 -0.0065715691 -1.2041021e-07 1.6771067e-07 -4.1644307e-07 -1.1249821e-07 -0.0065715691 0 14920900 -0.0065715698 -0.0065715698 -1.195564e-07 1.6570718e-07 -4.1207062e-07 -1.1230576e-07 -0.0065715698 0 14921000 -0.0065715704 -0.0065715704 -1.1871732e-07 1.6374568e-07 -4.0778646e-07 -1.1211118e-07 -0.0065715704 0 14921100 -0.006571571 -0.006571571 -1.1789256e-07 1.618251e-07 -4.0358832e-07 -1.1191445e-07 -0.006571571 0 14921200 -0.0065715716 -0.0065715716 -1.1708175e-07 1.5994439e-07 -3.9947401e-07 -1.1171563e-07 -0.0065715716 0 14921300 -0.0065715722 -0.0065715722 -1.1628453e-07 1.5810254e-07 -3.9544138e-07 -1.1151474e-07 -0.0065715722 0 14921400 -0.0065715728 -0.0065715728 -1.1550053e-07 1.5629856e-07 -3.9148835e-07 -1.1131179e-07 -0.0065715728 0 14921500 -0.0065715734 -0.0065715734 -1.1472942e-07 1.5453147e-07 -3.8761289e-07 -1.1110684e-07 -0.0065715734 0 14921600 -0.006571574 -0.006571574 -1.1397087e-07 1.5280036e-07 -3.8381305e-07 -1.1089992e-07 -0.006571574 0 14921700 -0.0065715746 -0.0065715746 -1.1322456e-07 1.511043e-07 -3.800869e-07 -1.1069108e-07 -0.0065715746 0 14921800 -0.0065715752 -0.0065715752 -1.1249018e-07 1.4944241e-07 -3.764326e-07 -1.1048035e-07 -0.0065715752 0 14921900 -0.0065715757 -0.0065715757 -1.1176744e-07 1.4781382e-07 -3.7284836e-07 -1.1026779e-07 -0.0065715757 0 14922000 -0.0065715763 -0.0065715763 -1.1105604e-07 1.4621771e-07 -3.6933239e-07 -1.1005343e-07 -0.0065715763 0 14922100 -0.0065715769 -0.0065715769 -1.103557e-07 1.4465325e-07 -3.6588302e-07 -1.0983734e-07 -0.0065715769 0 14922200 -0.0065715775 -0.0065715775 -1.0966615e-07 1.4311966e-07 -3.6249856e-07 -1.0961955e-07 -0.0065715775 0 14922300 -0.006571578 -0.006571578 -1.0898714e-07 1.4161616e-07 -3.5917742e-07 -1.0940015e-07 -0.006571578 0 14922400 -0.0065715786 -0.0065715786 -1.0831839e-07 1.40142e-07 -3.5591804e-07 -1.0917913e-07 -0.0065715786 0 14922500 -0.0065715792 -0.0065715792 -1.0765967e-07 1.3869645e-07 -3.5271888e-07 -1.0895659e-07 -0.0065715792 0 14922600 -0.0065715798 -0.0065715798 -1.0701075e-07 1.3727882e-07 -3.4957847e-07 -1.0873258e-07 -0.0065715798 0 14922700 -0.0065715803 -0.0065715803 -1.0637137e-07 1.3588839e-07 -3.4649537e-07 -1.0850714e-07 -0.0065715803 0 14922800 -0.0065715809 -0.0065715809 -1.0574134e-07 1.3452451e-07 -3.4346818e-07 -1.0828034e-07 -0.0065715809 0 14922900 -0.0065715814 -0.0065715814 -1.0512042e-07 1.3318652e-07 -3.4049554e-07 -1.0805223e-07 -0.0065715814 0 14923000 -0.006571582 -0.006571582 -1.0450841e-07 1.3187378e-07 -3.3757614e-07 -1.0782286e-07 -0.006571582 0 14923100 -0.0065715825 -0.0065715825 -1.0390509e-07 1.3058568e-07 -3.3470868e-07 -1.0759228e-07 -0.0065715825 0 14923200 -0.0065715831 -0.0065715831 -1.0331027e-07 1.2932162e-07 -3.318919e-07 -1.0736055e-07 -0.0065715831 0 14923300 -0.0065715836 -0.0065715836 -1.0272378e-07 1.28081e-07 -3.2912459e-07 -1.0712775e-07 -0.0065715836 0 14923400 -0.0065715842 -0.0065715842 -1.0214539e-07 1.2686328e-07 -3.2640557e-07 -1.0689389e-07 -0.0065715842 0 14923500 -0.0065715847 -0.0065715847 -1.0157495e-07 1.2566788e-07 -3.237337e-07 -1.0665903e-07 -0.0065715847 0 14923600 -0.0065715853 -0.0065715853 -1.0101227e-07 1.2449427e-07 -3.2110784e-07 -1.0642325e-07 -0.0065715853 0 14923700 -0.0065715858 -0.0065715858 -1.0045719e-07 1.2334193e-07 -3.1852692e-07 -1.0618658e-07 -0.0065715858 0 14923800 -0.0065715864 -0.0065715864 -9.9909536e-08 1.2221035e-07 -3.1598987e-07 -1.0594908e-07 -0.0065715864 0 14923900 -0.0065715869 -0.0065715869 -9.9369145e-08 1.2109902e-07 -3.1349565e-07 -1.057108e-07 -0.0065715869 0 14924000 -0.0065715874 -0.0065715874 -9.8835853e-08 1.2000748e-07 -3.1104327e-07 -1.0547177e-07 -0.0065715874 0 14924100 -0.006571588 -0.006571588 -9.8309527e-08 1.1893524e-07 -3.0863175e-07 -1.0523207e-07 -0.006571588 0 14924200 -0.0065715885 -0.0065715885 -9.7790006e-08 1.1788185e-07 -3.0626014e-07 -1.0499173e-07 -0.0065715885 0 14924300 -0.006571589 -0.006571589 -9.7277144e-08 1.1684688e-07 -3.0392752e-07 -1.047508e-07 -0.006571589 0 14924400 -0.0065715895 -0.0065715895 -9.6770813e-08 1.1582987e-07 -3.0163299e-07 -1.0450932e-07 -0.0065715895 0 14924500 -0.0065715901 -0.0065715901 -9.627087e-08 1.1483041e-07 -2.9937567e-07 -1.0426735e-07 -0.0065715901 0 14924600 -0.0065715906 -0.0065715906 -9.5777172e-08 1.1384811e-07 -2.9715471e-07 -1.0402492e-07 -0.0065715906 0 14924700 -0.0065715911 -0.0065715911 -9.5289605e-08 1.1288255e-07 -2.9496928e-07 -1.0378208e-07 -0.0065715911 0 14924800 -0.0065715916 -0.0065715916 -9.480804e-08 1.1193333e-07 -2.9281858e-07 -1.0353887e-07 -0.0065715916 0 14924900 -0.0065715921 -0.0065715921 -9.4332347e-08 1.110001e-07 -2.9070181e-07 -1.0329533e-07 -0.0065715921 0 14925000 -0.0065715926 -0.0065715926 -9.3862423e-08 1.1008247e-07 -2.8861823e-07 -1.0305151e-07 -0.0065715926 0 14925100 -0.0065715931 -0.0065715931 -9.3398142e-08 1.0918009e-07 -2.8656708e-07 -1.0280744e-07 -0.0065715931 0 14925200 -0.0065715936 -0.0065715936 -9.2939398e-08 1.0829261e-07 -2.8454762e-07 -1.0256318e-07 -0.0065715936 0 14925300 -0.0065715942 -0.0065715942 -9.2486065e-08 1.0741969e-07 -2.8255918e-07 -1.0231871e-07 -0.0065715942 0 14925400 -0.0065715947 -0.0065715947 -9.2038053e-08 1.0656101e-07 -2.8060105e-07 -1.0207412e-07 -0.0065715947 0 14925500 -0.0065715952 -0.0065715952 -9.1595255e-08 1.0571622e-07 -2.7867255e-07 -1.0182944e-07 -0.0065715952 0 14925600 -0.0065715957 -0.0065715957 -9.1157566e-08 1.0488504e-07 -2.7677305e-07 -1.0158469e-07 -0.0065715957 0 14925700 -0.0065715962 -0.0065715962 -9.0724893e-08 1.0406714e-07 -2.7490191e-07 -1.0133991e-07 -0.0065715962 0 14925800 -0.0065715966 -0.0065715966 -9.0297132e-08 1.0326224e-07 -2.7305851e-07 -1.0109513e-07 -0.0065715966 0 14925900 -0.0065715971 -0.0065715971 -8.9874198e-08 1.0247003e-07 -2.7124225e-07 -1.0085037e-07 -0.0065715971 0 14926000 -0.0065715976 -0.0065715976 -8.9455998e-08 1.0169025e-07 -2.6945254e-07 -1.006057e-07 -0.0065715976 0 14926100 -0.0065715981 -0.0065715981 -8.9042445e-08 1.009226e-07 -2.6768882e-07 -1.0036112e-07 -0.0065715981 0 14926200 -0.0065715986 -0.0065715986 -8.8633438e-08 1.0016685e-07 -2.6595051e-07 -1.0011665e-07 -0.0065715986 0 14926300 -0.0065715991 -0.0065715991 -8.822891e-08 9.9422696e-08 -2.642371e-07 -9.9872329e-08 -0.0065715991 0 14926400 -0.0065715996 -0.0065715996 -8.7828767e-08 9.8689916e-08 -2.6254803e-07 -9.9628183e-08 -0.0065715996 0 14926500 -0.0065716001 -0.0065716001 -8.7432932e-08 9.7968247e-08 -2.608828e-07 -9.9384242e-08 -0.0065716001 0 14926600 -0.0065716005 -0.0065716005 -8.7041338e-08 9.7257452e-08 -2.5924092e-07 -9.9140547e-08 -0.0065716005 0 14926700 -0.006571601 -0.006571601 -8.6653891e-08 9.6557305e-08 -2.5762187e-07 -9.8897105e-08 -0.006571601 0 14926800 -0.0065716015 -0.0065716015 -8.6270536e-08 9.5867556e-08 -2.5602521e-07 -9.8653953e-08 -0.0065716015 0 14926900 -0.006571602 -0.006571602 -8.5891184e-08 9.518799e-08 -2.5445045e-07 -9.8411091e-08 -0.006571602 0 14927000 -0.0065716025 -0.0065716025 -8.5515773e-08 9.4518402e-08 -2.5289716e-07 -9.8168562e-08 -0.0065716025 0 14927100 -0.0065716029 -0.0065716029 -8.5144229e-08 9.3858569e-08 -2.5136488e-07 -9.7926377e-08 -0.0065716029 0 14927200 -0.0065716034 -0.0065716034 -8.4776484e-08 9.3208287e-08 -2.4985318e-07 -9.768456e-08 -0.0065716034 0 14927300 -0.0065716039 -0.0065716039 -8.4412474e-08 9.2567357e-08 -2.4836164e-07 -9.7443135e-08 -0.0065716039 0 14927400 -0.0065716043 -0.0065716043 -8.4052128e-08 9.1935593e-08 -2.4688986e-07 -9.7202115e-08 -0.0065716043 0 14927500 -0.0065716048 -0.0065716048 -8.3695395e-08 9.1312783e-08 -2.4543745e-07 -9.6961521e-08 -0.0065716048 0 14927600 -0.0065716053 -0.0065716053 -8.3342211e-08 9.0698745e-08 -2.44004e-07 -9.672138e-08 -0.0065716053 0 14927700 -0.0065716057 -0.0065716057 -8.2992513e-08 9.0093305e-08 -2.4258914e-07 -9.6481701e-08 -0.0065716057 0 14927800 -0.0065716062 -0.0065716062 -8.2646244e-08 8.9496286e-08 -2.4119251e-07 -9.6242506e-08 -0.0065716062 0 14927900 -0.0065716066 -0.0065716066 -8.2303339e-08 8.8907517e-08 -2.3981373e-07 -9.6003801e-08 -0.0065716066 0 14928000 -0.0065716071 -0.0065716071 -8.1963755e-08 8.832681e-08 -2.3845247e-07 -9.5765606e-08 -0.0065716071 0 14928100 -0.0065716076 -0.0065716076 -8.1627428e-08 8.7754023e-08 -2.3710837e-07 -9.5527941e-08 -0.0065716076 0 14928200 -0.006571608 -0.006571608 -8.1294304e-08 8.7188994e-08 -2.3578109e-07 -9.5290813e-08 -0.006571608 0 14928300 -0.0065716085 -0.0065716085 -8.0964348e-08 8.6631554e-08 -2.3447034e-07 -9.5054257e-08 -0.0065716085 0 14928400 -0.0065716089 -0.0065716089 -8.0637487e-08 8.6081563e-08 -2.3317576e-07 -9.4818261e-08 -0.0065716089 0 14928500 -0.0065716094 -0.0065716094 -8.0313683e-08 8.553886e-08 -2.3189706e-07 -9.4582846e-08 -0.0065716094 0 14928600 -0.0065716098 -0.0065716098 -7.9992877e-08 8.5003317e-08 -2.3063392e-07 -9.4348029e-08 -0.0065716098 0 14928700 -0.0065716103 -0.0065716103 -7.9675034e-08 8.4474782e-08 -2.2938607e-07 -9.4113814e-08 -0.0065716103 0 14928800 -0.0065716107 -0.0065716107 -7.9360097e-08 8.3953116e-08 -2.281532e-07 -9.388021e-08 -0.0065716107 0 14928900 -0.0065716112 -0.0065716112 -7.9048035e-08 8.3438179e-08 -2.2693504e-07 -9.3647245e-08 -0.0065716112 0 14929000 -0.0065716116 -0.0065716116 -7.8738773e-08 8.2929869e-08 -2.2573129e-07 -9.3414894e-08 -0.0065716116 0 14929082 -0.006571612 -0.006571612 -7.8487271e-08 8.2517875e-08 -2.2475482e-07 -9.3224874e-08 -0.006571612 0 Loop time of 43.7791 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657155582005 -0.00657161195466 -0.00657161195906 Force two-norm initial, final = 1.61166e-05 2.09902e-06 Force max component initial, final = 1.14775e-05 3.95032e-07 Final line search alpha, max atom move = 1 3.95032e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2809 | 1.2809 | 1.2809 | 0.0 | 2.93 Output | 0.0034361 | 0.0034361 | 0.0034361 | 0.0 | 0.01 Modify | 0.051613 | 0.051613 | 0.051613 | 0.0 | 0.12 Other | | 3.179 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14929082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14929082 -0.0065702671 -0.0065702671 0.0018070284 0.0037088084 -0.0037429444 0.0054552214 -0.0065702671 0 14929100 -0.0065702699 -0.0065702699 0.00013323125 0.00095295841 -0.0015976168 0.0010443522 -0.0065702699 0 14929200 -0.0065702714 -0.0065702714 1.9277087e-08 2.1801841e-06 -1.7760804e-06 -3.4627242e-07 -0.0065702714 0 14929300 -0.0065702725 -0.0065702725 2.0787723e-08 -1.0155896e-06 1.7223758e-06 -6.4442302e-07 -0.0065702725 0 14929400 -0.0065702735 -0.0065702735 2.1863051e-08 -9.9290899e-07 1.678853e-06 -6.2035489e-07 -0.0065702735 0 14929500 -0.0065702746 -0.0065702746 2.2734871e-08 -9.62055e-07 1.6278793e-06 -5.9761971e-07 -0.0065702746 0 14929600 -0.0065702756 -0.0065702756 2.3421812e-08 -9.3220391e-07 1.5784453e-06 -5.7597597e-07 -0.0065702756 0 14929700 -0.0065702765 -0.0065702765 2.3939756e-08 -9.0334298e-07 1.5305253e-06 -5.55363e-07 -0.0065702765 0 14929800 -0.0065702774 -0.0065702774 2.4303425e-08 -8.754358e-07 1.4840708e-06 -5.357247e-07 -0.0065702774 0 14929900 -0.0065702783 -0.0065702783 2.4526421e-08 -8.4844742e-07 1.439035e-06 -5.1700832e-07 -0.0065702783 0 14930000 -0.0065702791 -0.0065702791 2.4621388e-08 -8.2234432e-07 1.3953727e-06 -4.9916419e-07 -0.0065702791 0 14930100 -0.0065702799 -0.0065702799 2.46e-08 -7.9709435e-07 1.35304e-06 -4.821456e-07 -0.0065702799 0 14930200 -0.0065702807 -0.0065702807 2.4473071e-08 -7.7266671e-07 1.3119945e-06 -4.6590858e-07 -0.0065702807 0 14930300 -0.0065702814 -0.0065702814 2.4250632e-08 -7.4903175e-07 1.2721953e-06 -4.5041167e-07 -0.0065702814 0 14930400 -0.0065702821 -0.0065702821 2.3941922e-08 -7.2616111e-07 1.2336028e-06 -4.3561593e-07 -0.0065702821 0 14930500 -0.0065702828 -0.0065702828 2.3555507e-08 -7.040275e-07 1.1961786e-06 -4.2148458e-07 -0.0065702828 0 14930600 -0.0065702835 -0.0065702835 2.3099298e-08 -6.8260475e-07 1.1598857e-06 -4.0798303e-07 -0.0065702835 0 14930700 -0.0065702842 -0.0065702842 2.2580591e-08 -6.6186772e-07 1.1246881e-06 -3.9507864e-07 -0.0065702842 0 14930800 -0.0065702848 -0.0065702848 2.2006149e-08 -6.4179222e-07 1.0905513e-06 -3.8274067e-07 -0.0065702848 0 14930900 -0.0065702854 -0.0065702854 2.1382166e-08 -6.2235508e-07 1.0574417e-06 -3.7094012e-07 -0.0065702854 0 14931000 -0.006570286 -0.006570286 2.0714393e-08 -6.0353396e-07 1.0253268e-06 -3.5964965e-07 -0.006570286 0 14931100 -0.0065702866 -0.0065702866 2.0008123e-08 -5.8530745e-07 9.9417525e-07 -3.4884343e-07 -0.0065702866 0 14931200 -0.0065702871 -0.0065702871 1.9268208e-08 -5.6765491e-07 9.6395667e-07 -3.3849714e-07 -0.0065702871 0 14931300 -0.0065702877 -0.0065702877 1.849914e-08 -5.5055651e-07 9.3464171e-07 -3.2858778e-07 -0.0065702877 0 14931400 -0.0065702882 -0.0065702882 1.7705024e-08 -5.339932e-07 9.0620195e-07 -3.1909368e-07 -0.0065702882 0 14931500 -0.0065702887 -0.0065702887 1.6889655e-08 -5.1794663e-07 8.786099e-07 -3.099943e-07 -0.0065702887 0 14931600 -0.0065702892 -0.0065702892 1.6056501e-08 -5.0239915e-07 8.5183897e-07 -3.0127033e-07 -0.0065702892 0 14931700 -0.0065702897 -0.0065702897 1.5208747e-08 -4.8733377e-07 8.2586345e-07 -2.9290344e-07 -0.0065702897 0 14931800 -0.0065702902 -0.0065702902 1.4349306e-08 -4.7273415e-07 8.0065842e-07 -2.8487636e-07 -0.0065702902 0 14931900 -0.0065702906 -0.0065702906 1.3480853e-08 -4.5858453e-07 7.7619983e-07 -2.7717274e-07 -0.0065702906 0 14932000 -0.0065702911 -0.0065702911 1.2605815e-08 -4.448698e-07 7.5246435e-07 -2.6977711e-07 -0.0065702911 0 14932100 -0.0065702915 -0.0065702915 1.1726428e-08 -4.3157532e-07 7.2942946e-07 -2.6267486e-07 -0.0065702915 0 14932200 -0.0065702919 -0.0065702919 1.0844719e-08 -4.1868705e-07 7.0707333e-07 -2.5585213e-07 -0.0065702919 0 14932300 -0.0065702924 -0.0065702924 9.9625294e-09 -4.0619144e-07 6.8537486e-07 -2.4929583e-07 -0.0065702924 0 14932400 -0.0065702928 -0.0065702928 9.0815343e-09 -3.9407547e-07 6.6431363e-07 -2.4299356e-07 -0.0065702928 0 14932500 -0.0065702932 -0.0065702932 8.2032423e-09 -3.8232654e-07 6.4386986e-07 -2.3693359e-07 -0.0065702932 0 14932600 -0.0065702936 -0.0065702936 7.3290502e-09 -3.7093254e-07 6.2402444e-07 -2.3110475e-07 -0.0065702936 0 14932700 -0.006570294 -0.006570294 6.4601736e-09 -3.5988179e-07 6.0475884e-07 -2.2549653e-07 -0.006570294 0 14932800 -0.0065702944 -0.0065702944 5.5977398e-09 -3.4916303e-07 5.8605517e-07 -2.2009892e-07 -0.0065702944 0 14932900 -0.0065702947 -0.0065702947 4.7427546e-09 -3.3876539e-07 5.6789609e-07 -2.1490243e-07 -0.0065702947 0 14933000 -0.0065702951 -0.0065702951 3.8960995e-09 -3.2867843e-07 5.5026481e-07 -2.0989808e-07 -0.0065702951 0 14933100 -0.0065702955 -0.0065702955 3.0585782e-09 -3.1889201e-07 5.3314508e-07 -2.0507734e-07 -0.0065702955 0 14933200 -0.0065702958 -0.0065702958 2.2308979e-09 -3.0939642e-07 5.1652121e-07 -2.004321e-07 -0.0065702958 0 14933300 -0.0065702962 -0.0065702962 1.4136839e-09 -3.0018225e-07 5.0037798e-07 -1.9595468e-07 -0.0065702962 0 14933400 -0.0065702965 -0.0065702965 6.0748121e-10 -2.9124042e-07 4.8470064e-07 -1.9163778e-07 -0.0065702965 0 14933500 -0.0065702969 -0.0065702969 -1.8724051e-10 -2.825622e-07 4.6947495e-07 -1.8747448e-07 -0.0065702969 0 14933600 -0.0065702972 -0.0065702972 -9.7005528e-10 -2.7413912e-07 4.5468712e-07 -1.8345816e-07 -0.0065702972 0 14933700 -0.0065702976 -0.0065702976 -1.7406176e-09 -2.6596306e-07 4.4032378e-07 -1.7958257e-07 -0.0065702976 0 14933800 -0.0065702979 -0.0065702979 -2.4986264e-09 -2.5802612e-07 4.2637199e-07 -1.7584175e-07 -0.0065702979 0 14933900 -0.0065702982 -0.0065702982 -3.243839e-09 -2.5032071e-07 4.1281924e-07 -1.7223004e-07 -0.0065702982 0 14934000 -0.0065702985 -0.0065702985 -3.9760516e-09 -2.4283951e-07 3.9965341e-07 -1.6874205e-07 -0.0065702985 0 14934100 -0.0065702989 -0.0065702989 -4.6951028e-09 -2.3557542e-07 3.8686276e-07 -1.6537265e-07 -0.0065702989 0 14934200 -0.0065702992 -0.0065702992 -5.4008693e-09 -2.2852159e-07 3.7443593e-07 -1.6211695e-07 -0.0065702992 0 14934300 -0.0065702995 -0.0065702995 -6.0932637e-09 -2.2167142e-07 3.6236192e-07 -1.589703e-07 -0.0065702995 0 14934400 -0.0065702998 -0.0065702998 -6.7722463e-09 -2.1501852e-07 3.5063006e-07 -1.5592827e-07 -0.0065702998 0 14934500 -0.0065703001 -0.0065703001 -7.4377773e-09 -2.0855674e-07 3.3923005e-07 -1.5298664e-07 -0.0065703001 0 14934600 -0.0065703004 -0.0065703004 -8.0898693e-09 -2.022801e-07 3.2815189e-07 -1.501414e-07 -0.0065703004 0 14934700 -0.0065703007 -0.0065703007 -8.7285335e-09 -1.9618284e-07 3.1738591e-07 -1.4738867e-07 -0.0065703007 0 14934800 -0.006570301 -0.006570301 -9.3538294e-09 -1.902594e-07 3.0692276e-07 -1.4472484e-07 -0.006570301 0 14934900 -0.0065703013 -0.0065703013 -9.9658242e-09 -1.845044e-07 2.9675333e-07 -1.421464e-07 -0.0065703013 0 14935000 -0.0065703016 -0.0065703016 -1.0564601e-08 -1.7891265e-07 2.8686885e-07 -1.3965001e-07 -0.0065703016 0 14935100 -0.0065703019 -0.0065703019 -1.1150261e-08 -1.7347911e-07 2.7726082e-07 -1.3723249e-07 -0.0065703019 0 14935200 -0.0065703022 -0.0065703022 -1.1722912e-08 -1.6819892e-07 2.6792099e-07 -1.3489081e-07 -0.0065703022 0 14935300 -0.0065703025 -0.0065703025 -1.2282697e-08 -1.6306738e-07 2.5884135e-07 -1.3262206e-07 -0.0065703025 0 14935400 -0.0065703028 -0.0065703028 -1.2829746e-08 -1.5807996e-07 2.500142e-07 -1.3042348e-07 -0.0065703028 0 14935500 -0.006570303 -0.006570303 -1.3364202e-08 -1.5323224e-07 2.4143203e-07 -1.282924e-07 -0.006570303 0 14935600 -0.0065703033 -0.0065703033 -1.3886245e-08 -1.4852e-07 2.3308759e-07 -1.2622632e-07 -0.0065703033 0 14935700 -0.0065703036 -0.0065703036 -1.4396014e-08 -1.439391e-07 2.2497385e-07 -1.2422279e-07 -0.0065703036 0 14935800 -0.0065703039 -0.0065703039 -1.4893703e-08 -1.3948559e-07 2.1708398e-07 -1.2227949e-07 -0.0065703039 0 14935900 -0.0065703041 -0.0065703041 -1.5379484e-08 -1.3515561e-07 2.0941138e-07 -1.2039422e-07 -0.0065703041 0 14936000 -0.0065703044 -0.0065703044 -1.5853538e-08 -1.3094544e-07 2.0194968e-07 -1.1856485e-07 -0.0065703044 0 14936100 -0.0065703047 -0.0065703047 -1.6316053e-08 -1.2685148e-07 1.9469267e-07 -1.1678935e-07 -0.0065703047 0 14936200 -0.006570305 -0.006570305 -1.6767223e-08 -1.2287023e-07 1.8763434e-07 -1.1506577e-07 -0.006570305 0 14936300 -0.0065703052 -0.0065703052 -1.7207239e-08 -1.1899835e-07 1.8076888e-07 -1.1339225e-07 -0.0065703052 0 14936400 -0.0065703055 -0.0065703055 -1.7636295e-08 -1.1523255e-07 1.7409067e-07 -1.11767e-07 -0.0065703055 0 14936500 -0.0065703058 -0.0065703058 -1.8054597e-08 -1.1156969e-07 1.6759421e-07 -1.1018831e-07 -0.0065703058 0 14936600 -0.006570306 -0.006570306 -1.8462331e-08 -1.0800669e-07 1.6127423e-07 -1.0865453e-07 -0.006570306 0 14936700 -0.0065703063 -0.0065703063 -1.8859707e-08 -1.045406e-07 1.5512558e-07 -1.0716411e-07 -0.0065703063 0 14936800 -0.0065703065 -0.0065703065 -1.9246918e-08 -1.0116857e-07 1.4914332e-07 -1.057155e-07 -0.0065703065 0 14936900 -0.0065703068 -0.0065703068 -1.9624166e-08 -9.7887807e-08 1.4332261e-07 -1.043073e-07 -0.0065703068 0 14937000 -0.0065703071 -0.0065703071 -1.9991649e-08 -9.4695634e-08 1.3765877e-07 -1.0293809e-07 -0.0065703071 0 14937100 -0.0065703073 -0.0065703073 -2.0349562e-08 -9.1589445e-08 1.3214728e-07 -1.0160652e-07 -0.0065703073 0 14937200 -0.0065703076 -0.0065703076 -2.0698098e-08 -8.856672e-08 1.2678377e-07 -1.0031134e-07 -0.0065703076 0 14937300 -0.0065703078 -0.0065703078 -2.1037465e-08 -8.5625033e-08 1.2156395e-07 -9.9051311e-08 -0.0065703078 0 14937400 -0.0065703081 -0.0065703081 -2.1367845e-08 -8.2762e-08 1.1648371e-07 -9.7825245e-08 -0.0065703081 0 14937500 -0.0065703083 -0.0065703083 -2.1689439e-08 -7.9975361e-08 1.1153905e-07 -9.6632007e-08 -0.0065703083 0 14937600 -0.0065703086 -0.0065703086 -2.2002421e-08 -7.7262868e-08 1.0672611e-07 -9.54705e-08 -0.0065703086 0 14937700 -0.0065703088 -0.0065703088 -2.2306996e-08 -7.4622403e-08 1.0204109e-07 -9.4339679e-08 -0.0065703088 0 14937800 -0.0065703091 -0.0065703091 -2.2603334e-08 -7.2051857e-08 9.7480384e-08 -9.323853e-08 -0.0065703091 0 14937900 -0.0065703093 -0.0065703093 -2.2891636e-08 -6.9549247e-08 9.3040432e-08 -9.2166094e-08 -0.0065703093 0 14938000 -0.0065703096 -0.0065703096 -2.3172061e-08 -6.7112586e-08 8.8717821e-08 -9.1121417e-08 -0.0065703096 0 14938100 -0.0065703098 -0.0065703098 -2.3444803e-08 -6.4740005e-08 8.4509219e-08 -9.0103623e-08 -0.0065703098 0 14938200 -0.0065703101 -0.0065703101 -2.3710033e-08 -6.242967e-08 8.0411399e-08 -8.9111829e-08 -0.0065703101 0 14938300 -0.0065703103 -0.0065703103 -2.3967915e-08 -6.0179783e-08 7.6421248e-08 -8.814521e-08 -0.0065703103 0 14938400 -0.0065703106 -0.0065703106 -2.421862e-08 -5.7988642e-08 7.2535727e-08 -8.7202947e-08 -0.0065703106 0 14938500 -0.0065703108 -0.0065703108 -2.446232e-08 -5.5854569e-08 6.8751904e-08 -8.6284294e-08 -0.0065703108 0 14938600 -0.006570311 -0.006570311 -2.4699177e-08 -5.3775947e-08 6.506691e-08 -8.5388493e-08 -0.006570311 0 14938700 -0.0065703113 -0.0065703113 -2.4929349e-08 -5.1751213e-08 6.1477989e-08 -8.4514822e-08 -0.0065703113 0 14938800 -0.0065703115 -0.0065703115 -2.5153e-08 -4.9778838e-08 5.7982446e-08 -8.3662607e-08 -0.0065703115 0 14938900 -0.0065703118 -0.0065703118 -2.5370276e-08 -4.7857357e-08 5.457769e-08 -8.2831162e-08 -0.0065703118 0 14939000 -0.006570312 -0.006570312 -2.5581335e-08 -4.5985331e-08 5.1261186e-08 -8.2019859e-08 -0.006570312 0 14939082 -0.0065703122 -0.0065703122 -2.5749858e-08 -4.4486195e-08 4.8605799e-08 -8.1369179e-08 -0.0065703122 0 Loop time of 43.7099 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657026710935 -0.00657031219016 -0.00657031219253 Force two-norm initial, final = 2.03168e-05 1.54226e-06 Force max component initial, final = 1.43942e-05 2.88156e-07 Final line search alpha, max atom move = 1 2.88156e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.251 | 39.251 | 39.251 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2072 | 1.2072 | 1.2072 | 0.0 | 2.76 Output | 0.0034509 | 0.0034509 | 0.0034509 | 0.0 | 0.01 Modify | 0.031193 | 0.031193 | 0.031193 | 0.0 | 0.07 Other | | 3.217 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14939082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14939082 -0.006567456 -0.006567456 0.003770599 0.002707923 -0.0030933857 0.01169726 -0.006567456 0 14939100 -0.006567463 -0.006567463 0.00027927297 0.0002530151 -0.0016831496 0.0022679535 -0.006567463 0 14939200 -0.0065674684 -0.0065674684 2.7284448e-09 -9.6124524e-07 2.8404929e-06 -1.8710623e-06 -0.0065674684 0 14939300 -0.0065674731 -0.0065674731 1.7366025e-08 -2.8765528e-06 5.5353475e-06 -2.6066966e-06 -0.0065674731 0 14939400 -0.0065674776 -0.0065674776 3.1117845e-08 -2.7924557e-06 5.3816643e-06 -2.495855e-06 -0.0065674776 0 14939500 -0.0065674818 -0.0065674818 4.3543585e-08 -2.7053478e-06 5.2266595e-06 -2.3906809e-06 -0.0065674818 0 14939600 -0.0065674858 -0.0065674858 5.4747016e-08 -2.6214548e-06 5.0766545e-06 -2.2909586e-06 -0.0065674858 0 14939700 -0.0065674896 -0.0065674896 6.4822651e-08 -2.540655e-06 4.9314906e-06 -2.1963676e-06 -0.0065674896 0 14939800 -0.0065674932 -0.0065674932 7.3858137e-08 -2.462816e-06 4.7909987e-06 -2.1066083e-06 -0.0065674932 0 14939900 -0.0065674966 -0.0065674966 8.1934707e-08 -2.3878118e-06 4.6550161e-06 -2.0214001e-06 -0.0065674966 0 14940000 -0.0065674998 -0.0065674998 8.9127697e-08 -2.3155227e-06 4.523386e-06 -1.9404802e-06 -0.0065674998 0 14940100 -0.0065675029 -0.0065675029 9.5506926e-08 -2.2458348e-06 4.3959576e-06 -1.863602e-06 -0.0065675029 0 14940200 -0.0065675058 -0.0065675058 1.0113709e-07 -2.1786396e-06 4.2725856e-06 -1.7905347e-06 -0.0065675058 0 14940300 -0.0065675085 -0.0065675085 1.060782e-07 -2.1138339e-06 4.15313e-06 -1.7210615e-06 -0.0065675085 0 14940400 -0.0065675112 -0.0065675112 1.1038579e-07 -2.0513194e-06 4.0374561e-06 -1.6549793e-06 -0.0065675112 0 14940500 -0.0065675137 -0.0065675137 1.1411136e-07 -1.9910024e-06 3.925434e-06 -1.5920975e-06 -0.0065675137 0 14940600 -0.006567516 -0.006567516 1.173026e-07 -1.9327937e-06 3.8169387e-06 -1.5322372e-06 -0.006567516 0 14940700 -0.0065675183 -0.0065675183 1.2000366e-07 -1.8766081e-06 3.7118496e-06 -1.4752304e-06 -0.0065675183 0 14940800 -0.0065675205 -0.0065675205 1.2225547e-07 -1.8223646e-06 3.6100506e-06 -1.4209196e-06 -0.0065675205 0 14940900 -0.0065675225 -0.0065675225 1.2409586e-07 -1.7699856e-06 3.5114299e-06 -1.3691566e-06 -0.0065675225 0 14941000 -0.0065675245 -0.0065675245 1.255599e-07 -1.7193974e-06 3.4158795e-06 -1.3198024e-06 -0.0065675245 0 14941100 -0.0065675264 -0.0065675264 1.2668002e-07 -1.6705293e-06 3.3232956e-06 -1.2727262e-06 -0.0065675264 0 14941200 -0.0065675282 -0.0065675282 1.2748621e-07 -1.6233141e-06 3.2335779e-06 -1.2278053e-06 -0.0065675282 0 14941300 -0.0065675299 -0.0065675299 1.2800625e-07 -1.5776873e-06 3.1466299e-06 -1.1849239e-06 -0.0065675299 0 14941400 -0.0065675315 -0.0065675315 1.2826578e-07 -1.5335876e-06 3.0623585e-06 -1.1439736e-06 -0.0065675315 0 14941500 -0.0065675331 -0.0065675331 1.2828853e-07 -1.4909561e-06 2.9806738e-06 -1.104852e-06 -0.0065675331 0 14941600 -0.0065675346 -0.0065675346 1.2809643e-07 -1.4497368e-06 2.9014893e-06 -1.0674632e-06 -0.0065675346 0 14941700 -0.006567536 -0.006567536 1.2770972e-07 -1.4098759e-06 2.8247214e-06 -1.0317164e-06 -0.006567536 0 14941800 -0.0065675374 -0.0065675374 1.2714711e-07 -1.3713219e-06 2.7502898e-06 -9.9752652e-07 -0.0065675374 0 14941900 -0.0065675387 -0.0065675387 1.2642586e-07 -1.3340258e-06 2.6781166e-06 -9.648132e-07 -0.0065675387 0 14942000 -0.0065675399 -0.0065675399 1.2556191e-07 -1.2979404e-06 2.608127e-06 -9.3350085e-07 -0.0065675399 0 14942100 -0.0065675412 -0.0065675412 1.2456994e-07 -1.2630207e-06 2.5402487e-06 -9.0351817e-07 -0.0065675412 0 14942200 -0.0065675423 -0.0065675423 1.2346352e-07 -1.2292236e-06 2.4744121e-06 -8.7479796e-07 -0.0065675423 0 14942300 -0.0065675434 -0.0065675434 1.2225511e-07 -1.1965076e-06 2.4105498e-06 -8.4727686e-07 -0.0065675434 0 14942400 -0.0065675445 -0.0065675445 1.2095622e-07 -1.1648332e-06 2.3485969e-06 -8.2089509e-07 -0.0065675445 0 14942500 -0.0065675455 -0.0065675455 1.1957742e-07 -1.1341623e-06 2.2884908e-06 -7.9559626e-07 -0.0065675455 0 14942600 -0.0065675465 -0.0065675465 1.1812845e-07 -1.1044587e-06 2.2301712e-06 -7.7132713e-07 -0.0065675465 0 14942700 -0.0065675475 -0.0065675475 1.1661825e-07 -1.0756873e-06 2.1735795e-06 -7.4803745e-07 -0.0065675475 0 14942800 -0.0065675484 -0.0065675484 1.1505505e-07 -1.0478147e-06 2.1186596e-06 -7.2567973e-07 -0.0065675484 0 14942900 -0.0065675493 -0.0065675493 1.1344639e-07 -1.0208088e-06 2.0653571e-06 -7.0420915e-07 -0.0065675493 0 14943000 -0.0065675502 -0.0065675502 1.1179919e-07 -9.9463875e-07 2.0136196e-06 -6.8358329e-07 -0.0065675502 0 14943100 -0.006567551 -0.006567551 1.1011979e-07 -9.6927493e-07 1.9633964e-06 -6.637621e-07 -0.006567551 0 14943200 -0.0065675518 -0.0065675518 1.08414e-07 -9.4468893e-07 1.9146386e-06 -6.4470767e-07 -0.0065675518 0 14943300 -0.0065675526 -0.0065675526 1.0668711e-07 -9.208535e-07 1.867299e-06 -6.2638418e-07 -0.0065675526 0 14943400 -0.0065675533 -0.0065675533 1.0494399e-07 -8.9774241e-07 1.8213321e-06 -6.0875767e-07 -0.0065675533 0 14943500 -0.006567554 -0.006567554 1.0318905e-07 -8.7533051e-07 1.7766937e-06 -5.9179606e-07 -0.006567554 0 14943600 -0.0065675547 -0.0065675547 1.0142634e-07 -8.5359357e-07 1.7333415e-06 -5.7546892e-07 -0.0065675547 0 14943700 -0.0065675554 -0.0065675554 9.9659512e-08 -8.3250838e-07 1.6912343e-06 -5.5974743e-07 -0.0065675554 0 14943800 -0.0065675561 -0.0065675561 9.7891893e-08 -8.1205257e-07 1.6503326e-06 -5.4460433e-07 -0.0065675561 0 14943900 -0.0065675567 -0.0065675567 9.6126522e-08 -7.9220464e-07 1.6105979e-06 -5.3001373e-07 -0.0065675567 0 14944000 -0.0065675573 -0.0065675573 9.4366125e-08 -7.7294393e-07 1.5719934e-06 -5.1595109e-07 -0.0065675573 0 14944100 -0.0065675579 -0.0065675579 9.2613166e-08 -7.5425056e-07 1.5344832e-06 -5.0239315e-07 -0.0065675579 0 14944200 -0.0065675585 -0.0065675585 9.0869879e-08 -7.361054e-07 1.4980329e-06 -4.8931783e-07 -0.0065675585 0 14944300 -0.006567559 -0.006567559 8.9138256e-08 -7.1849005e-07 1.462609e-06 -4.7670417e-07 -0.006567559 0 14944400 -0.0065675596 -0.0065675596 8.7420096e-08 -7.0138679e-07 1.4281794e-06 -4.6453228e-07 -0.0065675596 0 14944500 -0.0065675601 -0.0065675601 8.5717e-08 -6.8477856e-07 1.3947128e-06 -4.5278324e-07 -0.0065675601 0 14944600 -0.0065675606 -0.0065675606 8.4030381e-08 -6.6864896e-07 1.3621792e-06 -4.4143911e-07 -0.0065675606 0 14944700 -0.0065675611 -0.0065675611 8.2361504e-08 -6.5298217e-07 1.3305495e-06 -4.3048282e-07 -0.0065675611 0 14944800 -0.0065675616 -0.0065675616 8.0711483e-08 -6.3776296e-07 1.2997956e-06 -4.1989814e-07 -0.0065675616 0 14944900 -0.0065675621 -0.0065675621 7.9081289e-08 -6.2297667e-07 1.2698902e-06 -4.0966964e-07 -0.0065675621 0 14945000 -0.0065675626 -0.0065675626 7.7471766e-08 -6.0860916e-07 1.2408071e-06 -3.9978264e-07 -0.0065675626 0 14945100 -0.006567563 -0.006567563 7.5883653e-08 -5.9464683e-07 1.2125209e-06 -3.9022315e-07 -0.006567563 0 14945200 -0.0065675635 -0.0065675635 7.431756e-08 -5.8107655e-07 1.1850071e-06 -3.809779e-07 -0.0065675635 0 14945300 -0.0065675639 -0.0065675639 7.2774027e-08 -5.6788564e-07 1.1582419e-06 -3.7203419e-07 -0.0065675639 0 14945400 -0.0065675643 -0.0065675643 7.1253488e-08 -5.5506194e-07 1.1322024e-06 -3.6337995e-07 -0.0065675643 0 14945500 -0.0065675647 -0.0065675647 6.9756291e-08 -5.4259368e-07 1.1068663e-06 -3.550037e-07 -0.0065675647 0 14945600 -0.0065675651 -0.0065675651 6.8282715e-08 -5.3046954e-07 1.0822121e-06 -3.4689446e-07 -0.0065675651 0 14945700 -0.0065675655 -0.0065675655 6.6832978e-08 -5.1867855e-07 1.0582193e-06 -3.3904178e-07 -0.0065675655 0 14945800 -0.0065675659 -0.0065675659 6.5407234e-08 -5.0721017e-07 1.0348675e-06 -3.3143567e-07 -0.0065675659 0 14945900 -0.0065675663 -0.0065675663 6.4005566e-08 -4.9605423e-07 1.0121376e-06 -3.2406663e-07 -0.0065675663 0 14946000 -0.0065675666 -0.0065675666 6.2628014e-08 -4.852009e-07 9.9001052e-07 -3.1692558e-07 -0.0065675666 0 14946100 -0.006567567 -0.006567567 6.1274589e-08 -4.7464071e-07 9.6846829e-07 -3.1000381e-07 -0.006567567 0 14946200 -0.0065675673 -0.0065675673 5.994522e-08 -4.6436451e-07 9.4749325e-07 -3.0329308e-07 -0.0065675673 0 14946300 -0.0065675677 -0.0065675677 5.8639837e-08 -4.5436346e-07 9.2706842e-07 -2.9678545e-07 -0.0065675677 0 14946400 -0.006567568 -0.006567568 5.7358316e-08 -4.4462904e-07 9.0717734e-07 -2.9047335e-07 -0.006567568 0 14946500 -0.0065675684 -0.0065675684 5.610051e-08 -4.3515302e-07 8.8780409e-07 -2.8434954e-07 -0.0065675684 0 14946600 -0.0065675687 -0.0065675687 5.4866227e-08 -4.2592745e-07 8.6893327e-07 -2.7840713e-07 -0.0065675687 0 14946700 -0.006567569 -0.006567569 5.3655271e-08 -4.1694465e-07 8.5054997e-07 -2.726395e-07 -0.006567569 0 14946800 -0.0065675693 -0.0065675693 5.2467414e-08 -4.0819721e-07 8.3263974e-07 -2.6704029e-07 -0.0065675693 0 14946900 -0.0065675696 -0.0065675696 5.1302417e-08 -3.9967796e-07 8.1518866e-07 -2.6160345e-07 -0.0065675696 0 14947000 -0.0065675699 -0.0065675699 5.0160008e-08 -3.9137997e-07 7.9818318e-07 -2.5632319e-07 -0.0065675699 0 14947100 -0.0065675702 -0.0065675702 4.9039907e-08 -3.8329657e-07 7.8161023e-07 -2.5119394e-07 -0.0065675702 0 14947200 -0.0065675705 -0.0065675705 4.7941835e-08 -3.7542128e-07 7.6545715e-07 -2.4621036e-07 -0.0065675705 0 14947300 -0.0065675708 -0.0065675708 4.6865477e-08 -3.6774786e-07 7.4971168e-07 -2.4136738e-07 -0.0065675708 0 14947400 -0.0065675711 -0.0065675711 4.5810516e-08 -3.6027028e-07 7.3436193e-07 -2.366601e-07 -0.0065675711 0 14947500 -0.0065675713 -0.0065675713 4.4776646e-08 -3.5298269e-07 7.1939643e-07 -2.320838e-07 -0.0065675713 0 14947600 -0.0065675716 -0.0065675716 4.3763522e-08 -3.4587944e-07 7.0480403e-07 -2.2763402e-07 -0.0065675716 0 14947700 -0.0065675719 -0.0065675719 4.277082e-08 -3.3895509e-07 6.9057396e-07 -2.2330641e-07 -0.0065675719 0 14947800 -0.0065675721 -0.0065675721 4.1798204e-08 -3.3220434e-07 6.7669581e-07 -2.1909685e-07 -0.0065675721 0 14947900 -0.0065675724 -0.0065675724 4.0845326e-08 -3.2562211e-07 6.6315943e-07 -2.1500134e-07 -0.0065675724 0 14948000 -0.0065675726 -0.0065675726 3.9911839e-08 -3.1920345e-07 6.4995506e-07 -2.1101609e-07 -0.0065675726 0 14948100 -0.0065675729 -0.0065675729 3.8997406e-08 -3.1294358e-07 6.3707321e-07 -2.0713742e-07 -0.0065675729 0 14948200 -0.0065675731 -0.0065675731 3.8101671e-08 -3.0683788e-07 6.2450469e-07 -2.033618e-07 -0.0065675731 0 14948300 -0.0065675734 -0.0065675734 3.7224291e-08 -3.008819e-07 6.1224062e-07 -1.9968584e-07 -0.0065675734 0 14948400 -0.0065675736 -0.0065675736 3.6364916e-08 -2.9507128e-07 6.0027235e-07 -1.9610632e-07 -0.0065675736 0 14948500 -0.0065675738 -0.0065675738 3.5523213e-08 -2.8940184e-07 5.8859155e-07 -1.9262007e-07 -0.0065675738 0 14948600 -0.0065675741 -0.0065675741 3.4698811e-08 -2.8386956e-07 5.771901e-07 -1.8922411e-07 -0.0065675741 0 14948700 -0.0065675743 -0.0065675743 3.3891399e-08 -2.7847048e-07 5.660602e-07 -1.8591551e-07 -0.0065675743 0 14948800 -0.0065675745 -0.0065675745 3.3100619e-08 -2.7320082e-07 5.5519422e-07 -1.8269154e-07 -0.0065675745 0 14948900 -0.0065675747 -0.0065675747 3.2326146e-08 -2.6805689e-07 5.445848e-07 -1.7954947e-07 -0.0065675747 0 14949000 -0.006567575 -0.006567575 3.1567643e-08 -2.6303515e-07 5.3422481e-07 -1.7648674e-07 -0.006567575 0 14949082 -0.0065675751 -0.0065675751 3.0957338e-08 -2.5900608e-07 5.2591087e-07 -1.7403278e-07 -0.0065675751 0 Loop time of 43.5547 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656745597675 -0.00656757513664 -0.00656757513879 Force two-norm initial, final = 3.35123e-05 1.46582e-06 Force max component initial, final = 3.08677e-05 2.30918e-07 Final line search alpha, max atom move = 1 2.30918e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.344 | 39.344 | 39.344 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96895 | 0.96895 | 0.96895 | 0.0 | 2.22 Output | 0.0035794 | 0.0035794 | 0.0035794 | 0.0 | 0.01 Modify | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.10 Other | | 3.195 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14949082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14949082 -0.0065633664 -0.0065633664 0.0055431601 0.0014808354 -0.0023258234 0.017474468 -0.0065633664 0 14949100 -0.0065633807 -0.0065633807 0.00041190296 -0.00047845087 -0.001684204 0.0033983638 -0.0065633807 0 14949200 -0.0065633931 -0.0065633931 -3.5441719e-08 -3.376396e-06 8.3700608e-06 -5.0999899e-06 -0.0065633931 0 14949300 -0.0065634041 -0.0065634041 -1.006828e-09 -3.9197897e-06 1.0073592e-05 -6.1568227e-06 -0.0065634041 0 14949400 -0.0065634146 -0.0065634146 3.2346065e-08 -3.7906412e-06 9.777155e-06 -5.8894756e-06 -0.0065634146 0 14949500 -0.0065634245 -0.0065634245 6.2481362e-08 -3.6638289e-06 9.4874611e-06 -5.6361881e-06 -0.0065634245 0 14949600 -0.0065634338 -0.0065634338 8.9656657e-08 -3.5422999e-06 9.2077982e-06 -5.3965283e-06 -0.0065634338 0 14949700 -0.0065634427 -0.0065634427 1.1410932e-07 -3.4258016e-06 8.9377893e-06 -5.1696598e-06 -0.0065634427 0 14949800 -0.006563451 -0.006563451 1.3605859e-07 -3.314087e-06 8.6770652e-06 -4.9548025e-06 -0.006563451 0 14949900 -0.006563459 -0.006563459 1.5570699e-07 -3.2069231e-06 8.425272e-06 -4.7512279e-06 -0.006563459 0 14950000 -0.0065634665 -0.0065634665 1.7324157e-07 -3.10409e-06 8.1820706e-06 -4.5582559e-06 -0.0065634665 0 14950100 -0.0065634737 -0.0065634737 1.8883506e-07 -3.0053802e-06 7.9471362e-06 -4.3752508e-06 -0.0065634737 0 14950200 -0.0065634805 -0.0065634805 2.0264695e-07 -2.9105977e-06 7.7201575e-06 -4.2016189e-06 -0.0065634805 0 14950300 -0.0065634869 -0.0065634869 2.1482453e-07 -2.8195572e-06 7.5008359e-06 -4.036805e-06 -0.0065634869 0 14950400 -0.0065634931 -0.0065634931 2.2550378e-07 -2.7320837e-06 7.2888852e-06 -3.8802902e-06 -0.0065634931 0 14950500 -0.0065634989 -0.0065634989 2.3481023e-07 -2.6480113e-06 7.084031e-06 -3.731589e-06 -0.0065634989 0 14950600 -0.0065635045 -0.0065635045 2.4285974e-07 -2.5671836e-06 6.88601e-06 -3.5902472e-06 -0.0065635045 0 14950700 -0.0065635097 -0.0065635097 2.4975925e-07 -2.489452e-06 6.6945694e-06 -3.4558397e-06 -0.0065635097 0 14950800 -0.0065635148 -0.0065635148 2.5560742e-07 -2.4146762e-06 6.5094669e-06 -3.3279684e-06 -0.0065635148 0 14950900 -0.0065635196 -0.0065635196 2.6049529e-07 -2.342723e-06 6.3304697e-06 -3.2062608e-06 -0.0065635196 0 14951000 -0.0065635242 -0.0065635242 2.6450683e-07 -2.2734663e-06 6.1573545e-06 -3.0903677e-06 -0.0065635242 0 14951100 -0.0065635286 -0.0065635286 2.6771947e-07 -2.2067865e-06 5.9899068e-06 -2.9799619e-06 -0.0065635286 0 14951200 -0.0065635327 -0.0065635327 2.7020463e-07 -2.1425702e-06 5.8279207e-06 -2.8747367e-06 -0.0065635327 0 14951300 -0.0065635367 -0.0065635367 2.720281e-07 -2.0807097e-06 5.6711984e-06 -2.7744044e-06 -0.0065635367 0 14951400 -0.0065635406 -0.0065635406 2.7325057e-07 -2.0211027e-06 5.5195498e-06 -2.6786954e-06 -0.0065635406 0 14951500 -0.0065635442 -0.0065635442 2.739279e-07 -1.9636523e-06 5.3727924e-06 -2.5873564e-06 -0.0065635442 0 14951600 -0.0065635477 -0.0065635477 2.7411157e-07 -1.9082662e-06 5.2307507e-06 -2.5001498e-06 -0.0065635477 0 14951700 -0.0065635511 -0.0065635511 2.7384897e-07 -1.8548567e-06 5.0932562e-06 -2.4168526e-06 -0.0065635511 0 14951800 -0.0065635543 -0.0065635543 2.7318374e-07 -1.8033406e-06 4.9601469e-06 -2.3372551e-06 -0.0065635543 0 14951900 -0.0065635574 -0.0065635574 2.7215599e-07 -1.7536385e-06 4.8312669e-06 -2.2611605e-06 -0.0065635574 0 14952000 -0.0065635604 -0.0065635604 2.7080264e-07 -1.7056751e-06 4.7064666e-06 -2.1883836e-06 -0.0065635604 0 14952100 -0.0065635632 -0.0065635632 2.6915764e-07 -1.6593784e-06 4.5856018e-06 -2.1187504e-06 -0.0065635632 0 14952200 -0.0065635659 -0.0065635659 2.6725217e-07 -1.6146803e-06 4.4685341e-06 -2.0520973e-06 -0.0065635659 0 14952300 -0.0065635686 -0.0065635686 2.6511487e-07 -1.5715155e-06 4.3551303e-06 -1.9882703e-06 -0.0065635686 0 14952400 -0.0065635711 -0.0065635711 2.6277203e-07 -1.529822e-06 4.2452623e-06 -1.9271242e-06 -0.0065635711 0 14952500 -0.0065635735 -0.0065635735 2.6024779e-07 -1.4895406e-06 4.1388067e-06 -1.8685228e-06 -0.0065635735 0 14952600 -0.0065635759 -0.0065635759 2.5756424e-07 -1.450615e-06 4.035645e-06 -1.8123373e-06 -0.0065635759 0 14952700 -0.0065635781 -0.0065635781 2.5474166e-07 -1.4129913e-06 3.9356629e-06 -1.7584466e-06 -0.0065635781 0 14952800 -0.0065635803 -0.0065635803 2.5179861e-07 -1.3766182e-06 3.8387506e-06 -1.7067366e-06 -0.0065635803 0 14952900 -0.0065635824 -0.0065635824 2.4875205e-07 -1.3414467e-06 3.7448024e-06 -1.6570996e-06 -0.0065635824 0 14953000 -0.0065635844 -0.0065635844 2.4561753e-07 -1.3074299e-06 3.6537165e-06 -1.609434e-06 -0.0065635844 0 14953100 -0.0065635864 -0.0065635864 2.424092e-07 -1.2745233e-06 3.5653948e-06 -1.5636439e-06 -0.0065635864 0 14953200 -0.0065635883 -0.0065635883 2.3914e-07 -1.2426841e-06 3.479743e-06 -1.5196389e-06 -0.0065635883 0 14953300 -0.0065635901 -0.0065635901 2.3582172e-07 -1.2118715e-06 3.3966702e-06 -1.4773335e-06 -0.0065635901 0 14953400 -0.0065635919 -0.0065635919 2.324651e-07 -1.1820465e-06 3.3160889e-06 -1.4366471e-06 -0.0065635919 0 14953500 -0.0065635936 -0.0065635936 2.290799e-07 -1.1531718e-06 3.2379148e-06 -1.3975033e-06 -0.0065635936 0 14953600 -0.0065635953 -0.0065635953 2.2567496e-07 -1.1252117e-06 3.1620666e-06 -1.35983e-06 -0.0065635953 0 14953700 -0.0065635969 -0.0065635969 2.2225833e-07 -1.098132e-06 3.0884662e-06 -1.3235592e-06 -0.0065635969 0 14953800 -0.0065635984 -0.0065635984 2.188373e-07 -1.0719e-06 3.0170381e-06 -1.2886262e-06 -0.0065635984 0 14953900 -0.0065635999 -0.0065635999 2.1541841e-07 -1.0464846e-06 2.9477097e-06 -1.25497e-06 -0.0065635999 0 14954000 -0.0065636014 -0.0065636014 2.120076e-07 -1.0218556e-06 2.8804111e-06 -1.2225327e-06 -0.0065636014 0 14954100 -0.0065636028 -0.0065636028 2.086102e-07 -9.9798435e-07 2.8150747e-06 -1.1912598e-06 -0.0065636028 0 14954200 -0.0065636042 -0.0065636042 2.0523099e-07 -9.7484339e-07 2.7516355e-06 -1.1610991e-06 -0.0065636042 0 14954300 -0.0065636055 -0.0065636055 2.0187427e-07 -9.5240635e-07 2.6900309e-06 -1.1320017e-06 -0.0065636055 0 14954400 -0.0065636069 -0.0065636069 1.9854384e-07 -9.3064794e-07 2.6302003e-06 -1.1039209e-06 -0.0065636069 0 14954500 -0.0065636081 -0.0065636081 1.9524311e-07 -9.095439e-07 2.5720856e-06 -1.0768124e-06 -0.0065636081 0 14954600 -0.0065636093 -0.0065636093 1.9197507e-07 -8.8907101e-07 2.5156305e-06 -1.0506343e-06 -0.0065636093 0 14954700 -0.0065636105 -0.0065636105 1.8874237e-07 -8.6920696e-07 2.4607809e-06 -1.0253468e-06 -0.0065636105 0 14954800 -0.0065636117 -0.0065636117 1.8554736e-07 -8.4993031e-07 2.4074844e-06 -1.000912e-06 -0.0065636117 0 14954900 -0.0065636128 -0.0065636128 1.8239203e-07 -8.3122056e-07 2.3556907e-06 -9.7729407e-07 -0.0065636128 0 14955000 -0.006563614 -0.006563614 1.7927815e-07 -8.1305795e-07 2.3053512e-06 -9.5445878e-07 -0.006563614 0 14955100 -0.006563615 -0.006563615 1.7620719e-07 -7.9542355e-07 2.2564189e-06 -9.3237372e-07 -0.006563615 0 14955200 -0.0065636161 -0.0065636161 1.7318045e-07 -7.7829915e-07 2.2088485e-06 -9.1100801e-07 -0.0065636161 0 14955300 -0.0065636171 -0.0065636171 1.7019896e-07 -7.6166728e-07 2.1625965e-06 -8.9033229e-07 -0.0065636171 0 14955400 -0.0065636181 -0.0065636181 1.672636e-07 -7.4551114e-07 2.1176205e-06 -8.703186e-07 -0.0065636181 0 14955500 -0.0065636191 -0.0065636191 1.6437506e-07 -7.2981456e-07 2.0738801e-06 -8.5094038e-07 -0.0065636191 0 14955600 -0.00656362 -0.00656362 1.6153388e-07 -7.1456204e-07 2.0313359e-06 -8.3217224e-07 -0.00656362 0 14955700 -0.006563621 -0.006563621 1.5874043e-07 -6.9973865e-07 1.98995e-06 -8.1399008e-07 -0.006563621 0 14955800 -0.0065636219 -0.0065636219 1.5599498e-07 -6.8533004e-07 1.9496859e-06 -7.963709e-07 -0.0065636219 0 14955900 -0.0065636228 -0.0065636228 1.5329769e-07 -6.7132235e-07 1.9105082e-06 -7.7929275e-07 -0.0065636228 0 14956000 -0.0065636236 -0.0065636236 1.5064856e-07 -6.5770235e-07 1.8723828e-06 -7.6273474e-07 -0.0065636236 0 14956100 -0.0065636245 -0.0065636245 1.4804755e-07 -6.4445723e-07 1.8352768e-06 -7.4667689e-07 -0.0065636245 0 14956200 -0.0065636253 -0.0065636253 1.4549451e-07 -6.3157466e-07 1.7991584e-06 -7.3110016e-07 -0.0065636253 0 14956300 -0.0065636261 -0.0065636261 1.429892e-07 -6.1904284e-07 1.7639968e-06 -7.159864e-07 -0.0065636261 0 14956400 -0.0065636269 -0.0065636269 1.4053134e-07 -6.0685031e-07 1.7297626e-06 -7.0131824e-07 -0.0065636269 0 14956500 -0.0065636277 -0.0065636277 1.3812055e-07 -5.9498612e-07 1.6964268e-06 -6.8707909e-07 -0.0065636277 0 14956600 -0.0065636284 -0.0065636284 1.3575642e-07 -5.8343966e-07 1.663962e-06 -6.732531e-07 -0.0065636284 0 14956700 -0.0065636292 -0.0065636292 1.334385e-07 -5.7220073e-07 1.6323414e-06 -6.5982514e-07 -0.0065636292 0 14956800 -0.0065636299 -0.0065636299 1.3116626e-07 -5.6125953e-07 1.601539e-06 -6.467807e-07 -0.0065636299 0 14956900 -0.0065636306 -0.0065636306 1.2893916e-07 -5.5060658e-07 1.57153e-06 -6.3410593e-07 -0.0065636306 0 14957000 -0.0065636313 -0.0065636313 1.2675664e-07 -5.4023274e-07 1.5422902e-06 -6.2178757e-07 -0.0065636313 0 14957100 -0.006563632 -0.006563632 1.2461806e-07 -5.3012924e-07 1.5137964e-06 -6.0981294e-07 -0.006563632 0 14957200 -0.0065636327 -0.0065636327 1.2252281e-07 -5.2028755e-07 1.4860259e-06 -5.9816987e-07 -0.0065636327 0 14957300 -0.0065636333 -0.0065636333 1.2047022e-07 -5.1069953e-07 1.4589569e-06 -5.8684674e-07 -0.0065636333 0 14957400 -0.006563634 -0.006563634 1.1845962e-07 -5.0135727e-07 1.4325685e-06 -5.7583239e-07 -0.006563634 0 14957500 -0.0065636346 -0.0065636346 1.1649033e-07 -4.9225317e-07 1.4068403e-06 -5.6511614e-07 -0.0065636346 0 14957600 -0.0065636353 -0.0065636353 1.1456163e-07 -4.8337987e-07 1.3817525e-06 -5.5468775e-07 -0.0065636353 0 14957700 -0.0065636359 -0.0065636359 1.1267285e-07 -4.7473029e-07 1.3572862e-06 -5.4453737e-07 -0.0065636359 0 14957800 -0.0065636365 -0.0065636365 1.1082322e-07 -4.6629759e-07 1.3334229e-06 -5.3465562e-07 -0.0065636365 0 14957900 -0.0065636371 -0.0065636371 1.0901207e-07 -4.5807515e-07 1.3101448e-06 -5.2503342e-07 -0.0065636371 0 14958000 -0.0065636376 -0.0065636376 1.0723865e-07 -4.5005663e-07 1.2874347e-06 -5.1566215e-07 -0.0065636376 0 14958100 -0.0065636382 -0.0065636382 1.0550224e-07 -4.4223585e-07 1.265276e-06 -5.0653342e-07 -0.0065636382 0 14958200 -0.0065636388 -0.0065636388 1.0380212e-07 -4.3460688e-07 1.2436525e-06 -4.9763926e-07 -0.0065636388 0 14958300 -0.0065636393 -0.0065636393 1.0213755e-07 -4.2716397e-07 1.2225486e-06 -4.88972e-07 -0.0065636393 0 14958400 -0.0065636399 -0.0065636399 1.0050784e-07 -4.1990158e-07 1.2019493e-06 -4.8052425e-07 -0.0065636399 0 14958500 -0.0065636404 -0.0065636404 9.891227e-08 -4.1281434e-07 1.18184e-06 -4.7228888e-07 -0.0065636404 0 14958600 -0.0065636409 -0.0065636409 9.7350111e-08 -4.058971e-07 1.1622065e-06 -4.6425912e-07 -0.0065636409 0 14958700 -0.0065636414 -0.0065636414 9.5820669e-08 -3.9914484e-07 1.1430353e-06 -4.564284e-07 -0.0065636414 0 14958800 -0.0065636419 -0.0065636419 9.4323246e-08 -3.9255274e-07 1.1243129e-06 -4.4879041e-07 -0.0065636419 0 14958900 -0.0065636424 -0.0065636424 9.285716e-08 -3.8611612e-07 1.1060267e-06 -4.4133907e-07 -0.0065636424 0 14959000 -0.0065636429 -0.0065636429 9.1421728e-08 -3.7983046e-07 1.0881642e-06 -4.3406857e-07 -0.0065636429 0 14959082 -0.0065636433 -0.0065636433 9.0267074e-08 -3.7478581e-07 1.0738248e-06 -4.2823773e-07 -0.0065636433 0 Loop time of 43.6723 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656336638543 -0.00656364329288 -0.00656364329765 Force two-norm initial, final = 4.80004e-05 2.18502e-06 Force max component initial, final = 4.61237e-05 5.31575e-07 Final line search alpha, max atom move = 1 5.31575e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0285 | 1.0285 | 1.0285 | 0.0 | 2.36 Output | 0.0035365 | 0.0035365 | 0.0035365 | 0.0 | 0.01 Modify | 0.047421 | 0.047421 | 0.047421 | 0.0 | 0.11 Other | | 2.993 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14959082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14959082 -0.0065584632 -0.0065584632 0.0068563505 0.0002302932 -0.0015718463 0.021910605 -0.0065584632 0 14959100 -0.0065584855 -0.0065584855 0.0005115609 -0.0011183907 -0.0016082465 0.0042613198 -0.0065584855 0 14959200 -0.0065585055 -0.0065585055 9.685992e-08 -3.7180658e-06 1.3319351e-05 -9.3107054e-06 -0.0065585055 0 14959300 -0.0065585234 -0.0065585234 1.4515181e-07 -3.0945343e-06 1.4044449e-05 -1.0514459e-05 -0.0065585234 0 14959400 -0.0065585404 -0.0065585404 1.9275925e-07 -2.9779938e-06 1.3612348e-05 -1.0056076e-05 -0.0065585404 0 14959500 -0.0065585564 -0.0065585564 2.3529109e-07 -2.8667657e-06 1.3195121e-05 -9.6224822e-06 -0.0065585564 0 14959600 -0.0065585716 -0.0065585716 2.7317666e-07 -2.7609008e-06 1.279321e-05 -9.2127788e-06 -0.0065585716 0 14959700 -0.006558586 -0.006558586 3.0681228e-07 -2.6600928e-06 1.2405982e-05 -8.8254522e-06 -0.006558586 0 14959800 -0.0065585996 -0.0065585996 3.3656233e-07 -2.5640537e-06 1.2032834e-05 -8.4590932e-06 -0.0065585996 0 14959900 -0.0065586125 -0.0065586125 3.6276187e-07 -2.4725144e-06 1.167319e-05 -8.11239e-06 -0.0065586125 0 14960000 -0.0065586248 -0.0065586248 3.8571892e-07 -2.3852229e-06 1.13265e-05 -7.7841208e-06 -0.0065586248 0 14960100 -0.0065586365 -0.0065586365 4.0571664e-07 -2.3019435e-06 1.0992241e-05 -7.4731472e-06 -0.0065586365 0 14960200 -0.0065586475 -0.0065586475 4.2301533e-07 -2.2224553e-06 1.066991e-05 -7.1784084e-06 -0.0065586475 0 14960300 -0.0065586581 -0.0065586581 4.3785421e-07 -2.1465514e-06 1.0359029e-05 -6.8989152e-06 -0.0065586581 0 14960400 -0.0065586681 -0.0065586681 4.5045313e-07 -2.074038e-06 1.0059142e-05 -6.6337451e-06 -0.0065586681 0 14960500 -0.0065586776 -0.0065586776 4.6101407e-07 -2.0047331e-06 9.7698125e-06 -6.3820372e-06 -0.0065586776 0 14960600 -0.0065586867 -0.0065586867 4.6972259e-07 -1.938466e-06 9.4906219e-06 -6.1429881e-06 -0.0065586867 0 14960700 -0.0065586954 -0.0065586954 4.7674915e-07 -1.8750766e-06 9.2211716e-06 -5.9158476e-06 -0.0065586954 0 14960800 -0.0065587037 -0.0065587037 4.8225022e-07 -1.8144143e-06 8.9610798e-06 -5.6999148e-06 -0.0065587037 0 14960900 -0.0065587116 -0.0065587116 4.8636952e-07 -1.7563378e-06 8.7099814e-06 -5.4945351e-06 -0.0065587116 0 14961000 -0.0065587192 -0.0065587192 4.8923891e-07 -1.7007141e-06 8.4675269e-06 -5.2990961e-06 -0.0065587192 0 14961100 -0.0065587264 -0.0065587264 4.9097942e-07 -1.6474182e-06 8.2333819e-06 -5.1130255e-06 -0.0065587264 0 14961200 -0.0065587333 -0.0065587333 4.9170203e-07 -1.5963324e-06 8.0072263e-06 -4.9357878e-06 -0.0065587333 0 14961300 -0.00655874 -0.00655874 4.9150858e-07 -1.547346e-06 7.7887535e-06 -4.7668818e-06 -0.00655874 0 14961400 -0.0065587463 -0.0065587463 4.9049234e-07 -1.5003547e-06 7.5776699e-06 -4.6058382e-06 -0.0065587463 0 14961500 -0.0065587524 -0.0065587524 4.8873883e-07 -1.4552601e-06 7.3736943e-06 -4.4522177e-06 -0.0065587524 0 14961600 -0.0065587583 -0.0065587583 4.8632635e-07 -1.4119696e-06 7.1765572e-06 -4.3056085e-06 -0.0065587583 0 14961700 -0.0065587639 -0.0065587639 4.8332663e-07 -1.3703958e-06 6.9860004e-06 -4.1656247e-06 -0.0065587639 0 14961800 -0.0065587693 -0.0065587693 4.7980527e-07 -1.3304561e-06 6.8017763e-06 -4.0319044e-06 -0.0065587693 0 14961900 -0.0065587745 -0.0065587745 4.7582226e-07 -1.2920727e-06 6.6236477e-06 -3.9041082e-06 -0.0065587745 0 14962000 -0.0065587795 -0.0065587795 4.7143246e-07 -1.2551722e-06 6.451387e-06 -3.7819175e-06 -0.0065587795 0 14962100 -0.0065587843 -0.0065587843 4.6668598e-07 -1.2196849e-06 6.284776e-06 -3.6650332e-06 -0.0065587843 0 14962200 -0.006558789 -0.006558789 4.6162855e-07 -1.1855452e-06 6.1236054e-06 -3.5531746e-06 -0.006558789 0 14962300 -0.0065587934 -0.0065587934 4.5630191e-07 -1.152691e-06 5.9676744e-06 -3.4460777e-06 -0.0065587934 0 14962400 -0.0065587977 -0.0065587977 4.5074408e-07 -1.1210634e-06 5.8167902e-06 -3.3434945e-06 -0.0065587977 0 14962500 -0.0065588019 -0.0065588019 4.4498969e-07 -1.090607e-06 5.670768e-06 -3.2451919e-06 -0.0065588019 0 14962600 -0.0065588059 -0.0065588059 4.3907026e-07 -1.0612689e-06 5.5294302e-06 -3.1509505e-06 -0.0065588059 0 14962700 -0.0065588098 -0.0065588098 4.3301443e-07 -1.0329993e-06 5.3926065e-06 -3.0605639e-06 -0.0065588098 0 14962800 -0.0065588136 -0.0065588136 4.2684819e-07 -1.0057508e-06 5.2601331e-06 -2.9738377e-06 -0.0065588136 0 14962900 -0.0065588172 -0.0065588172 4.2059515e-07 -9.7947873e-07 5.1318531e-06 -2.8905889e-06 -0.0065588172 0 14963000 -0.0065588208 -0.0065588208 4.1427664e-07 -9.5414038e-07 5.0076155e-06 -2.8106452e-06 -0.0065588208 0 14963100 -0.0065588242 -0.0065588242 4.07912e-07 -9.2969541e-07 4.8872752e-06 -2.7338438e-06 -0.0065588242 0 14963200 -0.0065588275 -0.0065588275 4.0151865e-07 -9.0610551e-07 4.7706931e-06 -2.6600317e-06 -0.0065588275 0 14963300 -0.0065588307 -0.0065588307 3.9511231e-07 -8.8333428e-07 4.6577353e-06 -2.5890641e-06 -0.0065588307 0 14963400 -0.0065588338 -0.0065588338 3.8870712e-07 -8.6134712e-07 4.5482733e-06 -2.5208048e-06 -0.0065588338 0 14963500 -0.0065588368 -0.0065588368 3.8231575e-07 -8.4011118e-07 4.4421832e-06 -2.4551248e-06 -0.0065588368 0 14963600 -0.0065588398 -0.0065588398 3.7594959e-07 -8.1959516e-07 4.3393464e-06 -2.3919025e-06 -0.0065588398 0 14963700 -0.0065588426 -0.0065588426 3.6961878e-07 -7.9976936e-07 4.2396487e-06 -2.331023e-06 -0.0065588426 0 14963800 -0.0065588454 -0.0065588454 3.6333234e-07 -7.8060548e-07 4.14298e-06 -2.2723775e-06 -0.0065588454 0 14963900 -0.0065588481 -0.0065588481 3.570983e-07 -7.6207656e-07 4.0492349e-06 -2.2158634e-06 -0.0065588481 0 14964000 -0.0065588508 -0.0065588508 3.5092375e-07 -7.4415698e-07 3.9583117e-06 -2.1613835e-06 -0.0065588508 0 14964100 -0.0065588533 -0.0065588533 3.4481489e-07 -7.2682229e-07 3.8701126e-06 -2.1088456e-06 -0.0065588533 0 14964200 -0.0065588558 -0.0065588558 3.3877721e-07 -7.1004919e-07 3.7845437e-06 -2.0581629e-06 -0.0065588558 0 14964300 -0.0065588583 -0.0065588583 3.3281543e-07 -6.9381551e-07 3.7015144e-06 -2.0092526e-06 -0.0065588583 0 14964400 -0.0065588606 -0.0065588606 3.2693368e-07 -6.7810001e-07 3.6209378e-06 -1.9620368e-06 -0.0065588606 0 14964500 -0.0065588629 -0.0065588629 3.2113542e-07 -6.6288255e-07 3.54273e-06 -1.9164412e-06 -0.0065588629 0 14964600 -0.0065588652 -0.0065588652 3.1542366e-07 -6.4814382e-07 3.4668104e-06 -1.8723956e-06 -0.0065588652 0 14964700 -0.0065588674 -0.0065588674 3.0980085e-07 -6.3386543e-07 3.3931013e-06 -1.8298333e-06 -0.0065588674 0 14964800 -0.0065588696 -0.0065588696 3.0426904e-07 -6.2002978e-07 3.3215281e-06 -1.7886912e-06 -0.0065588696 0 14964900 -0.0065588717 -0.0065588717 2.9882986e-07 -6.066201e-07 3.2520187e-06 -1.748909e-06 -0.0065588717 0 14965000 -0.0065588737 -0.0065588737 2.9348458e-07 -5.9362032e-07 3.1845039e-06 -1.7104298e-06 -0.0065588737 0 14965100 -0.0065588757 -0.0065588757 2.8823414e-07 -5.8101511e-07 3.1189168e-06 -1.6731993e-06 -0.0065588757 0 14965200 -0.0065588777 -0.0065588777 2.8307918e-07 -5.687898e-07 3.0551934e-06 -1.637166e-06 -0.0065588777 0 14965300 -0.0065588796 -0.0065588796 2.7802005e-07 -5.5693034e-07 2.9932715e-06 -1.602281e-06 -0.0065588796 0 14965400 -0.0065588815 -0.0065588815 2.730569e-07 -5.4542333e-07 2.9330916e-06 -1.5684976e-06 -0.0065588815 0 14965500 -0.0065588833 -0.0065588833 2.6818963e-07 -5.342559e-07 2.8745961e-06 -1.5357714e-06 -0.0065588833 0 14965600 -0.0065588851 -0.0065588851 2.6341795e-07 -5.2341574e-07 2.8177298e-06 -1.5040602e-06 -0.0065588851 0 14965700 -0.0065588869 -0.0065588869 2.5874139e-07 -5.1289108e-07 2.7624391e-06 -1.4733238e-06 -0.0065588869 0 14965800 -0.0065588886 -0.0065588886 2.5415935e-07 -5.0267063e-07 2.7086726e-06 -1.4435239e-06 -0.0065588886 0 14965900 -0.0065588903 -0.0065588903 2.4967106e-07 -4.9274356e-07 2.6563808e-06 -1.4146241e-06 -0.0065588903 0 14966000 -0.006558892 -0.006558892 2.4527565e-07 -4.830995e-07 2.6055158e-06 -1.3865894e-06 -0.006558892 0 14966100 -0.0065588936 -0.0065588936 2.4097213e-07 -4.7372852e-07 2.5560315e-06 -1.3593866e-06 -0.0065588936 0 14966200 -0.0065588952 -0.0065588952 2.3675942e-07 -4.6462107e-07 2.5078835e-06 -1.3329842e-06 -0.0065588952 0 14966300 -0.0065588968 -0.0065588968 2.3263636e-07 -4.5576802e-07 2.4610289e-06 -1.3073518e-06 -0.0065588968 0 14966400 -0.0065588983 -0.0065588983 2.286017e-07 -4.4716058e-07 2.4154263e-06 -1.2824606e-06 -0.0065588983 0 14966500 -0.0065588998 -0.0065588998 2.2465414e-07 -4.3879034e-07 2.3710358e-06 -1.2582831e-06 -0.0065588998 0 14966600 -0.0065589013 -0.0065589013 2.2079235e-07 -4.3064919e-07 2.3278191e-06 -1.2347928e-06 -0.0065589013 0 14966700 -0.0065589028 -0.0065589028 2.1701492e-07 -4.2272939e-07 2.2857389e-06 -1.2119647e-06 -0.0065589028 0 14966800 -0.0065589042 -0.0065589042 2.1332044e-07 -4.1502345e-07 2.2447594e-06 -1.1897747e-06 -0.0065589042 0 14966900 -0.0065589056 -0.0065589056 2.0970742e-07 -4.0752423e-07 2.2048462e-06 -1.1681997e-06 -0.0065589056 0 14967000 -0.006558907 -0.006558907 2.061744e-07 -4.0022483e-07 2.1659657e-06 -1.1472177e-06 -0.006558907 0 14967100 -0.0065589083 -0.0065589083 2.0271988e-07 -3.9311863e-07 2.1280859e-06 -1.1268077e-06 -0.0065589083 0 14967200 -0.0065589097 -0.0065589097 1.9934232e-07 -3.8619927e-07 2.0911757e-06 -1.1069494e-06 -0.0065589097 0 14967300 -0.006558911 -0.006558911 1.9604024e-07 -3.7946061e-07 2.055205e-06 -1.0876237e-06 -0.006558911 0 14967400 -0.0065589123 -0.0065589123 1.9281209e-07 -3.728968e-07 2.0201449e-06 -1.0688119e-06 -0.0065589123 0 14967500 -0.0065589135 -0.0065589135 1.8965634e-07 -3.6650214e-07 1.9859675e-06 -1.0504963e-06 -0.0065589135 0 14967600 -0.0065589148 -0.0065589148 1.8657148e-07 -3.602712e-07 1.9526456e-06 -1.03266e-06 -0.0065589148 0 14967700 -0.006558916 -0.006558916 1.8355601e-07 -3.5419873e-07 1.9201533e-06 -1.0152866e-06 -0.006558916 0 14967800 -0.0065589172 -0.0065589172 1.806084e-07 -3.4827967e-07 1.8884654e-06 -9.9836054e-07 -0.0065589172 0 14967900 -0.0065589184 -0.0065589184 1.7772717e-07 -3.4250916e-07 1.8575575e-06 -9.8186681e-07 -0.0065589184 0 14968000 -0.0065589196 -0.0065589196 1.7491084e-07 -3.3688253e-07 1.8274061e-06 -9.6579102e-07 -0.0065589196 0 14968100 -0.0065589207 -0.0065589207 1.7215793e-07 -3.3139526e-07 1.7979884e-06 -9.5011936e-07 -0.0065589207 0 14968200 -0.0065589219 -0.0065589219 1.6946702e-07 -3.2604299e-07 1.7692826e-06 -9.3483857e-07 -0.0065589219 0 14968300 -0.006558923 -0.006558923 1.6683667e-07 -3.2082155e-07 1.7412675e-06 -9.1993592e-07 -0.006558923 0 14968400 -0.0065589241 -0.0065589241 1.6426547e-07 -3.1572689e-07 1.7139225e-06 -9.0539916e-07 -0.0065589241 0 14968500 -0.0065589252 -0.0065589252 1.6175202e-07 -3.1075514e-07 1.6872278e-06 -8.9121655e-07 -0.0065589252 0 14968600 -0.0065589262 -0.0065589262 1.5929497e-07 -3.0590252e-07 1.6611642e-06 -8.7737679e-07 -0.0065589262 0 14968700 -0.0065589273 -0.0065589273 1.5689298e-07 -3.0116543e-07 1.6357134e-06 -8.6386899e-07 -0.0065589273 0 14968800 -0.0065589283 -0.0065589283 1.5454472e-07 -2.9654036e-07 1.6108573e-06 -8.5068272e-07 -0.0065589283 0 14968900 -0.0065589294 -0.0065589294 1.5224891e-07 -2.9202396e-07 1.5865786e-06 -8.3780791e-07 -0.0065589294 0 14969000 -0.0065589304 -0.0065589304 1.5000424e-07 -2.8761299e-07 1.5628606e-06 -8.2523492e-07 -0.0065589304 0 14969082 -0.0065589312 -0.0065589312 1.4820093e-07 -2.8407243e-07 1.5438189e-06 -8.1514372e-07 -0.0065589312 0 Loop time of 43.6793 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655846323834 -0.00655893117136 -0.00655893118126 Force two-norm initial, final = 5.97168e-05 3.14657e-06 Force max component initial, final = 5.78525e-05 8.08309e-07 Final line search alpha, max atom move = 1 8.08309e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0562 | 1.0562 | 1.0562 | 0.0 | 2.42 Output | 0.0033784 | 0.0033784 | 0.0033784 | 0.0 | 0.01 Modify | 0.072008 | 0.072008 | 0.072008 | 0.0 | 0.16 Other | | 3.143 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14969082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14969082 -0.0065533137 -0.0065533137 0.0075005493 -0.0009306658 -0.0010702829 0.024502597 -0.0065533137 0 14969083 -0.0065533137 -0.0065533137 0.0075005493 -0.0009306658 -0.0010702829 0.024502597 -0.0065533137 0 Loop time of 0.00216985 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655331366904 -0.00655331366904 -0.00655331366904 Force two-norm initial, final = 6.67951e-05 6.67951e-05 Force max component initial, final = 6.47241e-05 6.47241e-05 Final line search alpha, max atom move = 0.5 3.2362e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.14 Other | | 0.0001123 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14969083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14969083 -0.0065467301 -0.0065467301 0.016207424 -0.002947823 -0.0017812188 0.053351315 -0.0065467301 0 14969100 -0.0065468573 -0.0065468573 0.0013930131 -0.0038702505 -0.0031681681 0.011217458 -0.0065468573 0 14969200 -0.0065469626 -0.0065469626 -2.9937278e-06 9.7004074e-07 3.7338428e-05 -4.7289652e-05 -0.0065469626 0 14969300 -0.0065470544 -0.0065470544 -2.5882292e-06 4.5481963e-06 3.6357298e-05 -4.8670182e-05 -0.0065470544 0 14969400 -0.0065471403 -0.0065471403 -2.1988427e-06 4.4705539e-06 3.4999685e-05 -4.6066767e-05 -0.0065471403 0 14969500 -0.0065472208 -0.0065472208 -1.847647e-06 4.3850899e-06 3.3707953e-05 -4.3635984e-05 -0.0065472208 0 14969600 -0.0065472962 -0.0065472962 -1.5311524e-06 4.2978323e-06 3.247511e-05 -4.1366399e-05 -0.0065472962 0 14969700 -0.0065473669 -0.0065473669 -1.2461782e-06 4.209302e-06 3.1297968e-05 -3.9245804e-05 -0.0065473669 0 14969800 -0.0065474334 -0.0065474334 -9.8983512e-07 4.1199457e-06 3.0173555e-05 -3.7263006e-05 -0.0065474334 0 14969900 -0.0065474958 -0.0065474958 -7.5949829e-07 4.0301551e-06 2.9099088e-05 -3.5407738e-05 -0.0065474958 0 14970000 -0.0065475545 -0.0065475545 -5.5278194e-07 3.9402728e-06 2.8071959e-05 -3.3670577e-05 -0.0065475545 0 14970100 -0.0065476098 -0.0065476098 -3.6751718e-07 3.8505976e-06 2.7089718e-05 -3.2042867e-05 -0.0065476098 0 14970200 -0.0065476619 -0.0065476619 -2.0173171e-07 3.7613892e-06 2.6150067e-05 -3.0516652e-05 -0.0065476619 0 14970300 -0.006547711 -0.006547711 -5.3631583e-08 3.6728726e-06 2.5250847e-05 -2.9084614e-05 -0.006547711 0 14970400 -0.0065477574 -0.0065477574 7.8415225e-08 3.5852416e-06 2.4390024e-05 -2.774002e-05 -0.0065477574 0 14970500 -0.0065478012 -0.0065478012 1.9589373e-07 3.4986622e-06 2.3565687e-05 -2.6476668e-05 -0.0065478012 0 14970600 -0.0065478426 -0.0065478426 3.0015541e-07 3.4132758e-06 2.2776034e-05 -2.5288844e-05 -0.0065478426 0 14970700 -0.0065478819 -0.0065478819 3.9243031e-07 3.3292019e-06 2.2019368e-05 -2.4171279e-05 -0.0065478819 0 14970800 -0.006547919 -0.006547919 4.738382e-07 3.2465404e-06 2.1294088e-05 -2.3119113e-05 -0.006547919 0 14970900 -0.0065479543 -0.0065479543 5.4539844e-07 3.1653738e-06 2.0598681e-05 -2.2127859e-05 -0.0065479543 0 14971000 -0.0065479878 -0.0065479878 6.0803909e-07 3.085769e-06 1.9931721e-05 -2.1193373e-05 -0.0065479878 0 14971100 -0.0065480196 -0.0065480196 6.626051e-07 3.0077796e-06 1.929186e-05 -2.0311824e-05 -0.0065480196 0 14971200 -0.0065480498 -0.0065480498 7.0986584e-07 2.9314468e-06 1.8677822e-05 -1.9479672e-05 -0.0065480498 0 14971300 -0.0065480786 -0.0065480786 7.5052175e-07 2.8568011e-06 1.8088402e-05 -1.8693638e-05 -0.0065480786 0 14971400 -0.006548106 -0.006548106 7.8521058e-07 2.7838638e-06 1.7522457e-05 -1.7950689e-05 -0.006548106 0 14971500 -0.0065481321 -0.0065481321 8.1451294e-07 2.7126475e-06 1.6978908e-05 -1.7248017e-05 -0.0065481321 0 14971600 -0.0065481571 -0.0065481571 8.3895736e-07 2.6431579e-06 1.6456729e-05 -1.6583015e-05 -0.0065481571 0 14971700 -0.006548181 -0.006548181 8.5902495e-07 2.575394e-06 1.5954951e-05 -1.595327e-05 -0.006548181 0 14971800 -0.0065482037 -0.0065482037 8.7515356e-07 2.5093494e-06 1.5472652e-05 -1.5356541e-05 -0.0065482037 0 14971900 -0.0065482256 -0.0065482256 8.8774163e-07 2.4450128e-06 1.5008959e-05 -1.4790747e-05 -0.0065482256 0 14972000 -0.0065482465 -0.0065482465 8.9715168e-07 2.3823687e-06 1.4563044e-05 -1.4253958e-05 -0.0065482465 0 14972100 -0.0065482665 -0.0065482665 9.037134e-07 2.3213979e-06 1.413412e-05 -1.3744378e-05 -0.0065482665 0 14972200 -0.0065482857 -0.0065482857 9.0772667e-07 2.2620782e-06 1.3721438e-05 -1.3260337e-05 -0.0065482857 0 14972300 -0.0065483042 -0.0065483042 9.0946407e-07 2.2043849e-06 1.3324289e-05 -1.2800282e-05 -0.0065483042 0 14972400 -0.0065483219 -0.0065483219 9.0917333e-07 2.1482908e-06 1.2941997e-05 -1.2362768e-05 -0.0065483219 0 14972500 -0.006548339 -0.006548339 9.0707953e-07 2.093767e-06 1.2573921e-05 -1.1946449e-05 -0.006548339 0 14972600 -0.0065483554 -0.0065483554 9.0338705e-07 2.0407832e-06 1.2219448e-05 -1.155007e-05 -0.0065483554 0 14972700 -0.0065483712 -0.0065483712 8.9828143e-07 1.9893076e-06 1.1877998e-05 -1.1172461e-05 -0.0065483712 0 14972800 -0.0065483864 -0.0065483864 8.91931e-07 1.9393078e-06 1.1549018e-05 -1.0812532e-05 -0.0065483864 0 14972900 -0.0065484012 -0.0065484012 8.8448838e-07 1.8907503e-06 1.123198e-05 -1.0469265e-05 -0.0065484012 0 14973000 -0.0065484154 -0.0065484154 8.760919e-07 1.8436014e-06 1.0926382e-05 -1.0141708e-05 -0.0065484154 0 14973100 -0.0065484291 -0.0065484291 8.6686685e-07 1.7978268e-06 1.0631747e-05 -9.8289727e-06 -0.0065484291 0 14973200 -0.0065484423 -0.0065484423 8.569266e-07 1.7533921e-06 1.0347617e-05 -9.5302297e-06 -0.0065484423 0 14973300 -0.0065484552 -0.0065484552 8.4637366e-07 1.710263e-06 1.007356e-05 -9.2447019e-06 -0.0065484552 0 14973400 -0.0065484676 -0.0065484676 8.3530068e-07 1.6684051e-06 9.8091597e-06 -8.9716627e-06 -0.0065484676 0 14973500 -0.0065484796 -0.0065484796 8.2379126e-07 1.6277841e-06 9.5540213e-06 -8.7104316e-06 -0.0065484796 0 14973600 -0.0065484913 -0.0065484913 8.1192079e-07 1.5883663e-06 9.3077675e-06 -8.4603714e-06 -0.0065484913 0 14973700 -0.0065485026 -0.0065485026 7.9975717e-07 1.550118e-06 9.0700382e-06 -8.2208848e-06 -0.0065485026 0 14973800 -0.0065485136 -0.0065485136 7.8736149e-07 1.5130062e-06 8.8404898e-06 -7.9914115e-06 -0.0065485136 0 14973900 -0.0065485243 -0.0065485243 7.747886e-07 1.4769982e-06 8.618794e-06 -7.7714263e-06 -0.0065485243 0 14974000 -0.0065485347 -0.0065485347 7.6208772e-07 1.4420618e-06 8.4046372e-06 -7.5604358e-06 -0.0065485347 0 14974100 -0.0065485447 -0.0065485447 7.4930289e-07 1.4081656e-06 8.1977199e-06 -7.3579768e-06 -0.0065485447 0 14974200 -0.0065485546 -0.0065485546 7.3647347e-07 1.3752785e-06 7.9977559e-06 -7.1636141e-06 -0.0065485546 0 14974300 -0.0065485641 -0.0065485641 7.2363456e-07 1.3433704e-06 7.8044717e-06 -6.9769384e-06 -0.0065485641 0 14974400 -0.0065485734 -0.0065485734 7.1081739e-07 1.3124114e-06 7.6176057e-06 -6.797565e-06 -0.0065485734 0 14974500 -0.0065485825 -0.0065485825 6.9804966e-07 1.2823728e-06 7.4369077e-06 -6.6251316e-06 -0.0065485825 0 14974600 -0.0065485913 -0.0065485913 6.8535586e-07 1.2532261e-06 7.2621387e-06 -6.4592972e-06 -0.0065485913 0 14974700 -0.0065485999 -0.0065485999 6.727576e-07 1.2249438e-06 7.0930696e-06 -6.2997406e-06 -0.0065485999 0 14974800 -0.0065486083 -0.0065486083 6.602738e-07 1.1974989e-06 6.9294816e-06 -6.1461591e-06 -0.0065486083 0 14974900 -0.0065486165 -0.0065486165 6.4792105e-07 1.1708653e-06 6.7711651e-06 -5.9982672e-06 -0.0065486165 0 14975000 -0.0065486245 -0.0065486245 6.3571373e-07 1.1450175e-06 6.6179194e-06 -5.8557957e-06 -0.0065486245 0 14975100 -0.0065486323 -0.0065486323 6.2366429e-07 1.1199307e-06 6.4695525e-06 -5.7184904e-06 -0.0065486323 0 14975200 -0.00654864 -0.00654864 6.1178336e-07 1.0955807e-06 6.3258805e-06 -5.5861112e-06 -0.00654864 0 14975300 -0.0065486475 -0.0065486475 6.0008001e-07 1.0719443e-06 6.1867271e-06 -5.4584314e-06 -0.0065486475 0 14975400 -0.0065486548 -0.0065486548 5.8856184e-07 1.0489985e-06 6.0519236e-06 -5.3352366e-06 -0.0065486548 0 14975500 -0.0065486619 -0.0065486619 5.7723515e-07 1.0267214e-06 5.9213083e-06 -5.2163243e-06 -0.0065486619 0 14975600 -0.006548669 -0.006548669 5.6610505e-07 1.0050916e-06 5.7947261e-06 -5.1015026e-06 -0.006548669 0 14975700 -0.0065486758 -0.0065486758 5.551756e-07 9.840883e-07 5.6720286e-06 -4.9905901e-06 -0.0065486758 0 14975800 -0.0065486825 -0.0065486825 5.444499e-07 9.6369136e-07 5.5530732e-06 -4.8834148e-06 -0.0065486825 0 14975900 -0.0065486891 -0.0065486891 5.3393022e-07 9.4388132e-07 5.4377234e-06 -4.779814e-06 -0.0065486891 0 14976000 -0.0065486956 -0.0065486956 5.2361803e-07 9.2463927e-07 5.3258481e-06 -4.6796333e-06 -0.0065486956 0 14976100 -0.0065487019 -0.0065487019 5.1351415e-07 9.0594692e-07 5.2173219e-06 -4.5827263e-06 -0.0065487019 0 14976200 -0.0065487081 -0.0065487081 5.0361875e-07 8.8778656e-07 5.112024e-06 -4.4889543e-06 -0.0065487081 0 14976300 -0.0065487142 -0.0065487142 4.9393151e-07 8.7014106e-07 5.0098388e-06 -4.3981853e-06 -0.0065487142 0 14976400 -0.0065487202 -0.0065487202 4.8445159e-07 8.5299381e-07 4.9106554e-06 -4.3102944e-06 -0.0065487202 0 14976500 -0.0065487261 -0.0065487261 4.7517772e-07 8.3632876e-07 4.8143671e-06 -4.2251627e-06 -0.0065487261 0 14976600 -0.0065487318 -0.0065487318 4.661083e-07 8.2013038e-07 4.7208716e-06 -4.1426771e-06 -0.0065487318 0 14976700 -0.0065487375 -0.0065487375 4.5724136e-07 8.0438367e-07 4.6300708e-06 -4.0627304e-06 -0.0065487375 0 14976800 -0.006548743 -0.006548743 4.4857466e-07 7.8907408e-07 4.5418702e-06 -3.9852203e-06 -0.006548743 0 14976900 -0.0065487485 -0.0065487485 4.401057e-07 7.7418756e-07 4.4561793e-06 -3.9100498e-06 -0.0065487485 0 14977000 -0.0065487539 -0.0065487539 4.3183178e-07 7.5971057e-07 4.372911e-06 -3.8371262e-06 -0.0065487539 0 14977100 -0.0065487591 -0.0065487591 4.2375e-07 7.4562995e-07 4.2919816e-06 -3.7663615e-06 -0.0065487591 0 14977200 -0.0065487643 -0.0065487643 4.1585732e-07 7.3193302e-07 4.2133108e-06 -3.6976718e-06 -0.0065487643 0 14977300 -0.0065487694 -0.0065487694 4.0815055e-07 7.1860752e-07 4.1368213e-06 -3.6309771e-06 -0.0065487694 0 14977400 -0.0065487745 -0.0065487745 4.0062641e-07 7.056416e-07 4.0624388e-06 -3.5662012e-06 -0.0065487745 0 14977500 -0.0065487794 -0.0065487794 3.9328153e-07 6.9302383e-07 3.990092e-06 -3.5032712e-06 -0.0065487794 0 14977600 -0.0065487843 -0.0065487843 3.8611246e-07 6.807431e-07 3.9197122e-06 -3.4421179e-06 -0.0065487843 0 14977700 -0.0065487891 -0.0065487891 3.791157e-07 6.6878876e-07 3.8512333e-06 -3.3826749e-06 -0.0065487891 0 14977800 -0.0065487938 -0.0065487938 3.7228772e-07 6.5715045e-07 3.7845918e-06 -3.324879e-06 -0.0065487938 0 14977900 -0.0065487984 -0.0065487984 3.6562495e-07 6.4581821e-07 3.7197266e-06 -3.2686699e-06 -0.0065487984 0 14978000 -0.006548803 -0.006548803 3.5912383e-07 6.3478238e-07 3.6565789e-06 -3.2139898e-06 -0.006548803 0 14978100 -0.0065488075 -0.0065488075 3.5278078e-07 6.2403366e-07 3.5950922e-06 -3.1607835e-06 -0.0065488075 0 14978200 -0.0065488119 -0.0065488119 3.4659224e-07 6.1356304e-07 3.5352119e-06 -3.1089982e-06 -0.0065488119 0 14978300 -0.0065488163 -0.0065488163 3.4055465e-07 6.0336184e-07 3.4768857e-06 -3.0585836e-06 -0.0065488163 0 14978400 -0.0065488206 -0.0065488206 3.3466449e-07 5.9342164e-07 3.420063e-06 -3.0094912e-06 -0.0065488206 0 14978500 -0.0065488248 -0.0065488248 3.2891827e-07 5.8373434e-07 3.3646954e-06 -2.9616749e-06 -0.0065488248 0 14978600 -0.006548829 -0.006548829 3.2331252e-07 5.742921e-07 3.3107359e-06 -2.9150905e-06 -0.006548829 0 14978700 -0.0065488331 -0.0065488331 3.178438e-07 5.6508734e-07 3.2581396e-06 -2.8696955e-06 -0.0065488331 0 14978800 -0.0065488372 -0.0065488372 3.1250879e-07 5.5611276e-07 3.2068629e-06 -2.8254493e-06 -0.0065488372 0 14978900 -0.0065488412 -0.0065488412 3.0730409e-07 5.4736126e-07 3.1568641e-06 -2.782313e-06 -0.0065488412 0 14979000 -0.0065488452 -0.0065488452 3.0222648e-07 5.3882604e-07 3.1081028e-06 -2.7402494e-06 -0.0065488452 0 14979083 -0.0065488484 -0.0065488484 2.9810625e-07 5.3190131e-07 3.0685428e-06 -2.7061254e-06 -0.0065488484 0 Loop time of 43.6728 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654673013362 -0.006548848398 -0.00654884843689 Force two-norm initial, final = 0.000144975 6.23571e-06 Force max component initial, final = 0.000140929 1.61607e-06 Final line search alpha, max atom move = 1 1.61607e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.223 | 39.223 | 39.223 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2237 | 1.2237 | 1.2237 | 0.0 | 2.80 Output | 0.036138 | 0.036138 | 0.036138 | 0.0 | 0.08 Modify | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.17 Other | | 3.117 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14979083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14979083 -0.0065432755 -0.0065432755 0.0076296651 -0.0021944685 -0.00015257613 0.02523604 -0.0065432755 0 14979100 -0.0065433057 -0.0065433057 0.00066620584 -0.0020826663 -0.0012412112 0.005322495 -0.0065433057 0 14979200 -0.0065433384 -0.0065433384 1.3530677e-06 4.2534795e-06 1.9301514e-05 -1.949579e-05 -0.0065433384 0 14979300 -0.0065433679 -0.0065433679 1.3701616e-06 6.3705961e-06 1.8297408e-05 -2.0557519e-05 -0.0065433679 0 14979400 -0.0065433959 -0.0065433959 1.390786e-06 6.1836201e-06 1.77057e-05 -1.9716962e-05 -0.0065433959 0 14979500 -0.0065434226 -0.0065434226 1.405855e-06 5.9991541e-06 1.7140959e-05 -1.8922548e-05 -0.0065434226 0 14979600 -0.0065434481 -0.0065434481 1.4159577e-06 5.8210982e-06 1.6598836e-05 -1.8172062e-05 -0.0065434481 0 14979700 -0.0065434723 -0.0065434723 1.4216342e-06 5.6492389e-06 1.6078287e-05 -1.7462623e-05 -0.0065434723 0 14979800 -0.0065434954 -0.0065434954 1.4233743e-06 5.4833592e-06 1.5578326e-05 -1.6791562e-05 -0.0065434954 0 14979900 -0.0065435175 -0.0065435175 1.4216218e-06 5.3232482e-06 1.5098022e-05 -1.6156405e-05 -0.0065435175 0 14980000 -0.0065435387 -0.0065435387 1.4167792e-06 5.168702e-06 1.463649e-05 -1.5554854e-05 -0.0065435387 0 14980100 -0.0065435589 -0.0065435589 1.4092107e-06 5.0195224e-06 1.419289e-05 -1.498478e-05 -0.0065435589 0 14980200 -0.0065435783 -0.0065435783 1.3992464e-06 4.8755179e-06 1.3766425e-05 -1.4444204e-05 -0.0065435783 0 14980300 -0.0065435969 -0.0065435969 1.3871846e-06 4.736503e-06 1.3356338e-05 -1.3931287e-05 -0.0065435969 0 14980400 -0.0065436147 -0.0065436147 1.3732953e-06 4.6022982e-06 1.2961909e-05 -1.3444321e-05 -0.0065436147 0 14980500 -0.0065436319 -0.0065436319 1.3578224e-06 4.4727301e-06 1.2582454e-05 -1.2981717e-05 -0.0065436319 0 14980600 -0.0065436484 -0.0065436484 1.3409859e-06 4.347631e-06 1.2217322e-05 -1.2541995e-05 -0.0065436484 0 14980700 -0.0065436643 -0.0065436643 1.3229847e-06 4.2268389e-06 1.1865895e-05 -1.2123779e-05 -0.0065436643 0 14980800 -0.0065436796 -0.0065436796 1.3039977e-06 4.1101975e-06 1.1527582e-05 -1.1725787e-05 -0.0065436796 0 14980900 -0.0065436943 -0.0065436943 1.2841862e-06 3.9975555e-06 1.1201825e-05 -1.1346822e-05 -0.0065436943 0 14981000 -0.0065437086 -0.0065437086 1.2636952e-06 3.8887674e-06 1.0888088e-05 -1.098577e-05 -0.0065437086 0 14981100 -0.0065437224 -0.0065437224 1.242655e-06 3.7836925e-06 1.0585864e-05 -1.0641591e-05 -0.0065437224 0 14981200 -0.0065437357 -0.0065437357 1.2211824e-06 3.6821951e-06 1.0294667e-05 -1.0313315e-05 -0.0065437357 0 14981300 -0.0065437485 -0.0065437485 1.1993821e-06 3.5841445e-06 1.0014035e-05 -1.0000034e-05 -0.0065437485 0 14981400 -0.006543761 -0.006543761 1.1773477e-06 3.4894147e-06 9.7435291e-06 -9.7009008e-06 -0.006543761 0 14981500 -0.0065437731 -0.0065437731 1.1551627e-06 3.397884e-06 9.4827286e-06 -9.4151244e-06 -0.0065437731 0 14981600 -0.0065437848 -0.0065437848 1.1329016e-06 3.3094353e-06 9.2312329e-06 -9.1419634e-06 -0.0065437848 0 14981700 -0.0065437962 -0.0065437962 1.1106305e-06 3.2239559e-06 8.9886599e-06 -8.8807243e-06 -0.0065437962 0 14981800 -0.0065438072 -0.0065438072 1.088408e-06 3.141337e-06 8.754645e-06 -8.6307579e-06 -0.0065438072 0 14981900 -0.0065438179 -0.0065438179 1.066286e-06 3.0614739e-06 8.5288399e-06 -8.3914559e-06 -0.0065438179 0 14982000 -0.0065438284 -0.0065438284 1.0443099e-06 2.9842658e-06 8.3109122e-06 -8.1622482e-06 -0.0065438284 0 14982100 -0.0065438385 -0.0065438385 1.0225199e-06 2.9096157e-06 8.1005443e-06 -7.9426002e-06 -0.0065438385 0 14982200 -0.0065438484 -0.0065438484 1.0009509e-06 2.83743e-06 7.8974329e-06 -7.7320103e-06 -0.0065438484 0 14982300 -0.006543858 -0.006543858 9.7963321e-07 2.7676188e-06 7.7012882e-06 -7.5300074e-06 -0.006543858 0 14982400 -0.0065438674 -0.0065438674 9.5859315e-07 2.7000954e-06 7.5118333e-06 -7.3361492e-06 -0.0065438674 0 14982500 -0.0065438766 -0.0065438766 9.3785315e-07 2.6347765e-06 7.3288032e-06 -7.1500202e-06 -0.0065438766 0 14982600 -0.0065438855 -0.0065438855 9.1743237e-07 2.5715818e-06 7.151945e-06 -6.9712296e-06 -0.0065438855 0 14982700 -0.0065438943 -0.0065438943 8.9734686e-07 2.5104341e-06 6.9810164e-06 -6.7994099e-06 -0.0065438943 0 14982800 -0.0065439028 -0.0065439028 8.7760996e-07 2.4512591e-06 6.8157858e-06 -6.6342151e-06 -0.0065439028 0 14982900 -0.0065439111 -0.0065439111 8.5823257e-07 2.3939853e-06 6.6560318e-06 -6.4753194e-06 -0.0065439111 0 14983000 -0.0065439193 -0.0065439193 8.3922332e-07 2.3385438e-06 6.5015424e-06 -6.3224162e-06 -0.0065439193 0 14983100 -0.0065439273 -0.0065439273 8.2058894e-07 2.2848685e-06 6.3521145e-06 -6.1752162e-06 -0.0065439273 0 14983200 -0.0065439351 -0.0065439351 8.0233431e-07 2.2328957e-06 6.207554e-06 -6.0334468e-06 -0.0065439351 0 14983300 -0.0065439427 -0.0065439427 7.8446278e-07 2.182564e-06 6.067675e-06 -5.8968506e-06 -0.0065439427 0 14983400 -0.0065439502 -0.0065439502 7.6697625e-07 2.1338145e-06 5.9322993e-06 -5.765185e-06 -0.0065439502 0 14983500 -0.0065439576 -0.0065439576 7.4987539e-07 2.0865904e-06 5.8012563e-06 -5.6382205e-06 -0.0065439576 0 14983600 -0.0065439648 -0.0065439648 7.3315973e-07 2.0408372e-06 5.6743827e-06 -5.5157407e-06 -0.0065439648 0 14983700 -0.0065439719 -0.0065439719 7.1682786e-07 1.9965024e-06 5.5515219e-06 -5.3975406e-06 -0.0065439719 0 14983800 -0.0065439788 -0.0065439788 7.0087743e-07 1.9535353e-06 5.4325238e-06 -5.2834268e-06 -0.0065439788 0 14983900 -0.0065439856 -0.0065439856 6.8530539e-07 1.9118875e-06 5.3172447e-06 -5.173216e-06 -0.0065439856 0 14984000 -0.0065439923 -0.0065439923 6.7010798e-07 1.8715121e-06 5.2055467e-06 -5.0667349e-06 -0.0065439923 0 14984100 -0.0065439989 -0.0065439989 6.5528087e-07 1.8323641e-06 5.0972977e-06 -4.9638191e-06 -0.0065439989 0 14984200 -0.0065440053 -0.0065440053 6.4081925e-07 1.7944002e-06 4.9923708e-06 -4.8643133e-06 -0.0065440053 0 14984300 -0.0065440117 -0.0065440117 6.2671783e-07 1.7575787e-06 4.8906446e-06 -4.7680698e-06 -0.0065440117 0 14984400 -0.0065440179 -0.0065440179 6.12971e-07 1.7218596e-06 4.7920024e-06 -4.674949e-06 -0.0065440179 0 14984500 -0.0065440241 -0.0065440241 5.9957282e-07 1.6872043e-06 4.6963324e-06 -4.5848182e-06 -0.0065440241 0 14984600 -0.0065440301 -0.0065440301 5.8651707e-07 1.6535756e-06 4.6035271e-06 -4.4975515e-06 -0.0065440301 0 14984700 -0.006544036 -0.006544036 5.7379733e-07 1.6209378e-06 4.5134836e-06 -4.4130295e-06 -0.006544036 0 14984800 -0.0065440419 -0.0065440419 5.6140704e-07 1.5892566e-06 4.4261029e-06 -4.3311384e-06 -0.0065440419 0 14984900 -0.0065440476 -0.0065440476 5.4933947e-07 1.5584988e-06 4.3412902e-06 -4.2517706e-06 -0.0065440476 0 14985000 -0.0065440533 -0.0065440533 5.375878e-07 1.5286326e-06 4.2589542e-06 -4.1748235e-06 -0.0065440533 0 14985100 -0.0065440589 -0.0065440589 5.2614515e-07 1.4996274e-06 4.1790075e-06 -4.1001994e-06 -0.0065440589 0 14985200 -0.0065440644 -0.0065440644 5.1500458e-07 1.4714535e-06 4.1013659e-06 -4.0278056e-06 -0.0065440644 0 14985300 -0.0065440698 -0.0065440698 5.0415917e-07 1.4440827e-06 4.0259486e-06 -3.9575538e-06 -0.0065440698 0 14985400 -0.0065440752 -0.0065440752 4.9360196e-07 1.4174875e-06 3.9526782e-06 -3.8893598e-06 -0.0065440752 0 14985500 -0.0065440804 -0.0065440804 4.8332603e-07 1.3916417e-06 3.8814799e-06 -3.8231435e-06 -0.0065440804 0 14985600 -0.0065440856 -0.0065440856 4.733245e-07 1.3665198e-06 3.8122822e-06 -3.7588285e-06 -0.0065440856 0 14985700 -0.0065440908 -0.0065440908 4.6359055e-07 1.3420975e-06 3.7450162e-06 -3.6963421e-06 -0.0065440908 0 14985800 -0.0065440958 -0.0065440958 4.541174e-07 1.3183513e-06 3.6796156e-06 -3.6356148e-06 -0.0065440958 0 14985900 -0.0065441008 -0.0065441008 4.4489838e-07 1.2952585e-06 3.6160169e-06 -3.5765803e-06 -0.0065441008 0 14986000 -0.0065441057 -0.0065441057 4.3592689e-07 1.2727973e-06 3.5541588e-06 -3.5191754e-06 -0.0065441057 0 14986100 -0.0065441106 -0.0065441106 4.2719643e-07 1.2509467e-06 3.4939824e-06 -3.4633399e-06 -0.0065441106 0 14986200 -0.0065441154 -0.0065441154 4.1870059e-07 1.2296866e-06 3.4354312e-06 -3.409016e-06 -0.0065441154 0 14986300 -0.0065441201 -0.0065441201 4.1043309e-07 1.2089973e-06 3.3784506e-06 -3.3561486e-06 -0.0065441201 0 14986400 -0.0065441248 -0.0065441248 4.0238774e-07 1.1888601e-06 3.3229883e-06 -3.3046851e-06 -0.0065441248 0 14986500 -0.0065441294 -0.0065441294 3.9455849e-07 1.169257e-06 3.2689937e-06 -3.2545752e-06 -0.0065441294 0 14986600 -0.0065441339 -0.0065441339 3.869394e-07 1.1501705e-06 3.2164185e-06 -3.2057708e-06 -0.0065441339 0 14986700 -0.0065441384 -0.0065441384 3.7952465e-07 1.1315838e-06 3.1652159e-06 -3.1582257e-06 -0.0065441384 0 14986800 -0.0065441429 -0.0065441429 3.7230854e-07 1.1134807e-06 3.1153408e-06 -3.1118959e-06 -0.0065441429 0 14986900 -0.0065441473 -0.0065441473 3.6528552e-07 1.0958456e-06 3.0667501e-06 -3.0667392e-06 -0.0065441473 0 14987000 -0.0065441516 -0.0065441516 3.5845014e-07 1.0786635e-06 3.019402e-06 -3.0227151e-06 -0.0065441516 0 14987100 -0.0065441559 -0.0065441559 3.5179711e-07 1.0619199e-06 2.9732564e-06 -2.979785e-06 -0.0065441559 0 14987200 -0.0065441602 -0.0065441602 3.4532123e-07 1.0456008e-06 2.9282746e-06 -2.9379117e-06 -0.0065441602 0 14987300 -0.0065441644 -0.0065441644 3.3901745e-07 1.0296928e-06 2.8844193e-06 -2.8970597e-06 -0.0065441644 0 14987400 -0.0065441685 -0.0065441685 3.3288085e-07 1.0141827e-06 2.8416547e-06 -2.8571948e-06 -0.0065441685 0 14987500 -0.0065441726 -0.0065441726 3.2690664e-07 9.9905816e-07 2.7999461e-06 -2.8182844e-06 -0.0065441726 0 14987600 -0.0065441767 -0.0065441767 3.2109011e-07 9.8430701e-07 2.7592604e-06 -2.780297e-06 -0.0065441767 0 14987700 -0.0065441807 -0.0065441807 3.1542674e-07 9.6991762e-07 2.7195652e-06 -2.7432026e-06 -0.0065441807 0 14987800 -0.0065441847 -0.0065441847 3.0991209e-07 9.5587874e-07 2.6808297e-06 -2.7069721e-06 -0.0065441847 0 14987900 -0.0065441886 -0.0065441886 3.0454185e-07 9.421795e-07 2.6430239e-06 -2.6715779e-06 -0.0065441886 0 14988000 -0.0065441925 -0.0065441925 2.9931183e-07 9.2880945e-07 2.6061192e-06 -2.6369932e-06 -0.0065441925 0 14988100 -0.0065441963 -0.0065441963 2.9421795e-07 9.1575848e-07 2.5700878e-06 -2.6031924e-06 -0.0065441963 0 14988200 -0.0065442001 -0.0065442001 2.8925624e-07 9.0301683e-07 2.5349028e-06 -2.5701509e-06 -0.0065442001 0 14988300 -0.0065442039 -0.0065442039 2.8442287e-07 8.9057511e-07 2.5005385e-06 -2.537845e-06 -0.0065442039 0 14988400 -0.0065442076 -0.0065442076 2.7971409e-07 8.7842422e-07 2.4669699e-06 -2.5062518e-06 -0.0065442076 0 14988500 -0.0065442113 -0.0065442113 2.7512625e-07 8.6655539e-07 2.434173e-06 -2.4753496e-06 -0.0065442113 0 14988600 -0.0065442149 -0.0065442149 2.7065585e-07 8.5496018e-07 2.4021246e-06 -2.4451172e-06 -0.0065442149 0 14988700 -0.0065442185 -0.0065442185 2.6629945e-07 8.4363039e-07 2.3708023e-06 -2.4155343e-06 -0.0065442185 0 14988800 -0.0065442221 -0.0065442221 2.6205371e-07 8.3255814e-07 2.3401845e-06 -2.3865815e-06 -0.0065442221 0 14988900 -0.0065442257 -0.0065442257 2.5791543e-07 8.2173579e-07 2.3102503e-06 -2.3582398e-06 -0.0065442257 0 14989000 -0.0065442292 -0.0065442292 2.5388145e-07 8.1115598e-07 2.2809796e-06 -2.3304912e-06 -0.0065442292 0 14989083 -0.006544232 -0.006544232 2.506103e-07 8.0255386e-07 2.2571749e-06 -2.3078978e-06 -0.006544232 0 Loop time of 43.8577 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654327546142 -0.00654423200645 -0.00654423204105 Force two-norm initial, final = 6.94038e-05 5.88189e-06 Force max component initial, final = 6.6727e-05 1.42273e-06 Final line search alpha, max atom move = 1 1.42273e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95873 | 0.95873 | 0.95873 | 0.0 | 2.19 Output | 0.023884 | 0.023884 | 0.023884 | 0.0 | 0.05 Modify | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.16 Other | | 3.173 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14989083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14989083 -0.0065454176 -0.0065454176 -0.0016558921 -0.00030451123 0.00087823996 -0.0055414049 -0.0065454176 0 14989100 -0.0065454193 -0.0065454193 -0.00014598433 0.00016463194 0.00058133295 -0.0011839179 -0.0065454193 0 14989200 -0.0065454224 -0.0065454224 -5.6819359e-07 -7.2433942e-07 -1.680137e-07 -8.1222767e-07 -0.0065454224 0 14989300 -0.0065454254 -0.0065454254 -5.4337543e-07 -3.9414143e-07 -8.3349741e-07 -4.0248746e-07 -0.0065454254 0 14989400 -0.0065454283 -0.0065454283 -5.2036871e-07 -3.6694534e-07 -7.7285802e-07 -4.2130278e-07 -0.0065454283 0 14989500 -0.0065454311 -0.0065454311 -4.9831827e-07 -3.4206296e-07 -7.1316099e-07 -4.3973086e-07 -0.0065454311 0 14989600 -0.0065454339 -0.0065454339 -4.7717992e-07 -3.1815933e-07 -6.5576503e-07 -4.5761539e-07 -0.0065454339 0 14989700 -0.0065454366 -0.0065454366 -4.5691139e-07 -2.9519269e-07 -6.0058827e-07 -4.7495323e-07 -0.0065454366 0 14989800 -0.0065454394 -0.0065454394 -4.3747274e-07 -2.7312661e-07 -5.4754843e-07 -4.9174318e-07 -0.0065454394 0 14989900 -0.006545442 -0.006545442 -4.1882602e-07 -2.5192611e-07 -4.9656622e-07 -5.0798572e-07 -0.006545442 0 14990000 -0.0065454446 -0.0065454446 -4.0093532e-07 -2.3155768e-07 -4.4756538e-07 -5.2368289e-07 -0.0065454446 0 14990100 -0.0065454472 -0.0065454472 -3.8376654e-07 -2.1198915e-07 -4.0047246e-07 -5.3883802e-07 -0.0065454472 0 14990200 -0.0065454498 -0.0065454498 -3.6728736e-07 -1.9318964e-07 -3.5521677e-07 -5.5345567e-07 -0.0065454498 0 14990300 -0.0065454523 -0.0065454523 -3.5146709e-07 -1.7512956e-07 -3.1173025e-07 -5.6754145e-07 -0.0065454523 0 14990400 -0.0065454548 -0.0065454548 -3.3627658e-07 -1.5778048e-07 -2.6994738e-07 -5.8110187e-07 -0.0065454548 0 14990500 -0.0065454572 -0.0065454572 -3.2168816e-07 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1.9080927e-07 5.6259115e-07 -8.036373e-07 -0.0065455467 0 14995100 -0.0065455484 -0.0065455484 -1.4181961e-08 1.9301738e-07 5.6757106e-07 -8.0313432e-07 -0.0065455484 0 14995200 -0.0065455501 -0.0065455501 -1.1710076e-08 1.9511214e-07 5.7227326e-07 -8.0251563e-07 -0.0065455501 0 14995300 -0.0065455517 -0.0065455517 -9.3266629e-09 1.9709777e-07 5.7670819e-07 -8.0178594e-07 -0.0065455517 0 14995400 -0.0065455533 -0.0065455533 -7.0285475e-09 1.9897835e-07 5.8088588e-07 -8.0094988e-07 -0.0065455533 0 14995500 -0.006545555 -0.006545555 -4.8126728e-09 2.0075782e-07 5.8481603e-07 -8.0001187e-07 -0.006545555 0 14995600 -0.0065455566 -0.0065455566 -2.6761017e-09 2.0243994e-07 5.8850798e-07 -7.9897622e-07 -0.0065455566 0 14995700 -0.0065455582 -0.0065455582 -6.1600995e-10 2.0402837e-07 5.919707e-07 -7.9784709e-07 -0.0065455582 0 14995800 -0.0065455598 -0.0065455598 1.3703447e-09 2.0552663e-07 5.9521288e-07 -7.9662848e-07 -0.0065455598 0 14995900 -0.0065455613 -0.0065455613 3.2855581e-09 2.069381e-07 5.9824287e-07 -7.9532429e-07 -0.0065455613 0 14996000 -0.0065455629 -0.0065455629 5.132147e-09 2.0826602e-07 6.0106869e-07 -7.9393826e-07 -0.0065455629 0 14996100 -0.0065455645 -0.0065455645 6.9125539e-09 2.0951354e-07 6.0369813e-07 -7.9247401e-07 -0.0065455645 0 14996200 -0.006545566 -0.006545566 8.6291016e-09 2.106837e-07 6.0613865e-07 -7.9093505e-07 -0.006545566 0 14996300 -0.0065455676 -0.0065455676 1.0284039e-08 2.117794e-07 6.0839744e-07 -7.8932473e-07 -0.0065455676 0 14996400 -0.0065455691 -0.0065455691 1.1879531e-08 2.1280345e-07 6.1048147e-07 -7.8764632e-07 -0.0065455691 0 14996500 -0.0065455707 -0.0065455707 1.3417658e-08 2.1375856e-07 6.1239739e-07 -7.8590297e-07 -0.0065455707 0 14996600 -0.0065455722 -0.0065455722 1.4900439e-08 2.1464734e-07 6.141517e-07 -7.8409772e-07 -0.0065455722 0 14996700 -0.0065455737 -0.0065455737 1.6329793e-08 2.154723e-07 6.1575056e-07 -7.8223348e-07 -0.0065455737 0 14996800 -0.0065455752 -0.0065455752 1.7707583e-08 2.1623586e-07 6.1719998e-07 -7.8031309e-07 -0.0065455752 0 14996900 -0.0065455767 -0.0065455767 1.9035604e-08 2.1694034e-07 6.1850574e-07 -7.7833927e-07 -0.0065455767 0 14997000 -0.0065455782 -0.0065455782 2.0315583e-08 2.1758802e-07 6.1967338e-07 -7.7631465e-07 -0.0065455782 0 14997100 -0.0065455796 -0.0065455796 2.15492e-08 2.1818105e-07 6.207083e-07 -7.7424176e-07 -0.0065455796 0 14997200 -0.0065455811 -0.0065455811 2.2738033e-08 2.1872152e-07 6.2161562e-07 -7.7212304e-07 -0.0065455811 0 14997300 -0.0065455825 -0.0065455825 2.3883656e-08 2.1921145e-07 6.2240036e-07 -7.6996084e-07 -0.0065455825 0 14997400 -0.006545584 -0.006545584 2.4987535e-08 2.1965276e-07 6.2306728e-07 -7.6775744e-07 -0.006545584 0 14997500 -0.0065455854 -0.0065455854 2.6051115e-08 2.2004734e-07 6.2362103e-07 -7.6551502e-07 -0.0065455854 0 14997600 -0.0065455869 -0.0065455869 2.7075793e-08 2.2039698e-07 6.2406606e-07 -7.6323567e-07 -0.0065455869 0 14997700 -0.0065455883 -0.0065455883 2.8062887e-08 2.2070343e-07 6.2440667e-07 -7.6092144e-07 -0.0065455883 0 14997800 -0.0065455897 -0.0065455897 2.9013694e-08 2.2096835e-07 6.2464699e-07 -7.5857426e-07 -0.0065455897 0 14997900 -0.0065455911 -0.0065455911 2.9929458e-08 2.2119336e-07 6.2479103e-07 -7.5619602e-07 -0.0065455911 0 14998000 -0.0065455925 -0.0065455925 3.0811362e-08 2.2138002e-07 6.2484262e-07 -7.5378855e-07 -0.0065455925 0 14998100 -0.0065455939 -0.0065455939 3.1660571e-08 2.2152982e-07 6.2480547e-07 -7.5135357e-07 -0.0065455939 0 14998200 -0.0065455953 -0.0065455953 3.2478195e-08 2.2164421e-07 6.2468315e-07 -7.4889278e-07 -0.0065455953 0 14998300 -0.0065455967 -0.0065455967 3.3265317e-08 2.2172459e-07 6.2447912e-07 -7.4640776e-07 -0.0065455967 0 14998400 -0.006545598 -0.006545598 3.402296e-08 2.2177229e-07 6.2419669e-07 -7.439001e-07 -0.006545598 0 14998500 -0.0065455994 -0.0065455994 3.4752136e-08 2.2178861e-07 6.2383905e-07 -7.4137126e-07 -0.0065455994 0 14998600 -0.0065456007 -0.0065456007 3.545379e-08 2.2177479e-07 6.2340929e-07 -7.3882271e-07 -0.0065456007 0 14998700 -0.0065456021 -0.0065456021 3.6128875e-08 2.2173204e-07 6.2291038e-07 -7.362558e-07 -0.0065456021 0 14998800 -0.0065456034 -0.0065456034 3.6778268e-08 2.2166152e-07 6.2234519e-07 -7.336719e-07 -0.0065456034 0 14998900 -0.0065456048 -0.0065456048 3.7402856e-08 2.2156434e-07 6.2171647e-07 -7.3107225e-07 -0.0065456048 0 14999000 -0.0065456061 -0.0065456061 3.8003456e-08 2.2144159e-07 6.2102689e-07 -7.2845811e-07 -0.0065456061 0 14999083 -0.0065456072 -0.0065456072 3.8484328e-08 2.2132102e-07 6.2041015e-07 -7.2627819e-07 -0.0065456072 0 Loop time of 43.8607 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654541758397 -0.00654560715799 -0.00654560717112 Force two-norm initial, final = 1.58532e-05 3.62435e-06 Force max component initial, final = 1.46596e-05 7.93381e-07 Final line search alpha, max atom move = 1 7.93381e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.459 | 39.459 | 39.459 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89741 | 0.89741 | 0.89741 | 0.0 | 2.05 Output | 0.023907 | 0.023907 | 0.023907 | 0.0 | 0.05 Modify | 0.047595 | 0.047595 | 0.047595 | 0.0 | 0.11 Other | | 3.433 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14999083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14999083 -0.0065410417 -0.0065410417 0.0063736143 -0.0027939159 0.00021153287 0.021703226 -0.0065410417 0 14999100 -0.0065410633 -0.0065410633 0.0005588232 -0.0020461953 -0.0008926614 0.0046153262 -0.0065410633 0 14999200 -0.0065410813 -0.0065410813 1.9456928e-06 4.4902955e-06 1.3429852e-05 -1.2083069e-05 -0.0065410813 0 14999300 -0.0065410971 -0.0065410971 1.9207029e-06 6.7962083e-06 1.2186123e-05 -1.3220222e-05 -0.0065410971 0 14999400 -0.0065411121 -0.0065411121 1.9016805e-06 6.5961728e-06 1.1804162e-05 -1.2695293e-05 -0.0065411121 0 14999500 -0.0065411264 -0.0065411264 1.8805144e-06 6.3984785e-06 1.1440637e-05 -1.2197573e-05 -0.0065411264 0 14999600 -0.00654114 -0.00654114 1.8574864e-06 6.2077941e-06 1.1090752e-05 -1.1726087e-05 -0.00654114 0 14999700 -0.0065411529 -0.0065411529 1.832857e-06 6.0238648e-06 1.0753923e-05 -1.1279216e-05 -0.0065411529 0 14999800 -0.0065411652 -0.0065411652 1.8068622e-06 5.8464339e-06 1.0429604e-05 -1.0855451e-05 -0.0065411652 0 14999900 -0.006541177 -0.006541177 1.7797152e-06 5.6752548e-06 1.0117276e-05 -1.0453386e-05 -0.006541177 0 15000000 -0.0065411882 -0.0065411882 1.7516085e-06 5.5100904e-06 9.8164445e-06 -1.0071709e-05 -0.0065411882 0 15000100 -0.0065411989 -0.0065411989 1.722716e-06 5.3507133e-06 9.5266351e-06 -9.7092002e-06 -0.0065411989 0 15000200 -0.0065412091 -0.0065412091 1.6931944e-06 5.1969049e-06 9.2473968e-06 -9.3647187e-06 -0.0065412091 0 15000300 -0.0065412189 -0.0065412189 1.6631844e-06 5.0484552e-06 8.9782987e-06 -9.0372007e-06 -0.0065412189 0 15000400 -0.0065412283 -0.0065412283 1.6328128e-06 4.9051625e-06 8.7189291e-06 -8.7256531e-06 -0.0065412283 0 15000500 -0.0065412373 -0.0065412373 1.6021933e-06 4.7668329e-06 8.4688949e-06 -8.429148e-06 -0.0065412373 0 15000600 -0.006541246 -0.006541246 1.5714274e-06 4.6332802e-06 8.2278204e-06 -8.1468184e-06 -0.006541246 0 15000700 -0.0065412543 -0.0065412543 1.5406061e-06 4.5043255e-06 7.9953466e-06 -7.8778537e-06 -0.0065412543 0 15000800 -0.0065412623 -0.0065412623 1.5098105e-06 4.3797969e-06 7.7711302e-06 -7.6214956e-06 -0.0065412623 0 15000900 -0.00654127 -0.00654127 1.4791126e-06 4.2595292e-06 7.5548431e-06 -7.3770346e-06 -0.00654127 0 15001000 -0.0065412774 -0.0065412774 1.4485761e-06 4.1433636e-06 7.3461713e-06 -7.1438066e-06 -0.0065412774 0 15001100 -0.0065412846 -0.0065412846 1.4182577e-06 4.0311477e-06 7.1448147e-06 -6.9211894e-06 -0.0065412846 0 15001200 -0.0065412915 -0.0065412915 1.3882068e-06 3.9227347e-06 6.9504859e-06 -6.7086001e-06 -0.0065412915 0 15001300 -0.0065412982 -0.0065412982 1.3584671e-06 3.8179838e-06 6.76291e-06 -6.5054924e-06 -0.0065412982 0 15001400 -0.0065413046 -0.0065413046 1.3290765e-06 3.7167596e-06 6.5818238e-06 -6.3113538e-06 -0.0065413046 0 15001500 -0.0065413109 -0.0065413109 1.3000679e-06 3.6189318e-06 6.4069754e-06 -6.1257035e-06 -0.0065413109 0 15001600 -0.0065413169 -0.0065413169 1.2714696e-06 3.5243755e-06 6.2381235e-06 -5.9480901e-06 -0.0065413169 0 15001700 -0.0065413228 -0.0065413228 1.2433058e-06 3.4329703e-06 6.0750371e-06 -5.7780899e-06 -0.0065413228 0 15001800 -0.0065413285 -0.0065413285 1.2155968e-06 3.3446005e-06 5.9174947e-06 -5.6153047e-06 -0.0065413285 0 15001900 -0.006541334 -0.006541334 1.1883597e-06 3.2591552e-06 5.7652844e-06 -5.4593603e-06 -0.006541334 0 15002000 -0.0065413394 -0.0065413394 1.1616085e-06 3.1765274e-06 5.6182029e-06 -5.3099048e-06 -0.0065413394 0 15002100 -0.0065413446 -0.0065413446 1.1353542e-06 3.0966144e-06 5.4760554e-06 -5.1666071e-06 -0.0065413446 0 15002200 -0.0065413497 -0.0065413497 1.1096057e-06 3.0193174e-06 5.3386552e-06 -5.0291556e-06 -0.0065413497 0 15002300 -0.0065413547 -0.0065413547 1.0843693e-06 2.9445415e-06 5.2058233e-06 -4.8972569e-06 -0.0065413547 0 15002400 -0.0065413595 -0.0065413595 1.0596495e-06 2.8721953e-06 5.0773881e-06 -4.7706349e-06 -0.0065413595 0 15002500 -0.0065413643 -0.0065413643 1.035449e-06 2.8021911e-06 4.9531849e-06 -4.6490289e-06 -0.0065413643 0 15002600 -0.0065413689 -0.0065413689 1.0117689e-06 2.7344443e-06 4.8330559e-06 -4.5321935e-06 -0.0065413689 0 15002700 -0.0065413734 -0.0065413734 9.8860869e-07 2.6688737e-06 4.7168495e-06 -4.4198972e-06 -0.0065413734 0 15002800 -0.0065413778 -0.0065413778 9.6596681e-07 2.6054013e-06 4.6044205e-06 -4.3119213e-06 -0.0065413778 0 15002900 -0.0065413821 -0.0065413821 9.4384049e-07 2.5439518e-06 4.4956293e-06 -4.2080596e-06 -0.0065413821 0 15003000 -0.0065413863 -0.0065413863 9.2222594e-07 2.4844531e-06 4.390342e-06 -4.1081173e-06 -0.0065413863 0 15003100 -0.0065413904 -0.0065413904 9.0111851e-07 2.4268355e-06 4.2884303e-06 -4.0119103e-06 -0.0065413904 0 15003200 -0.0065413944 -0.0065413944 8.805128e-07 2.3710322e-06 4.1897707e-06 -3.9192645e-06 -0.0065413944 0 15003300 -0.0065413984 -0.0065413984 8.604027e-07 2.3169789e-06 4.0942447e-06 -3.8300155e-06 -0.0065413984 0 15003400 -0.0065414022 -0.0065414022 8.4078156e-07 2.2646135e-06 4.0017387e-06 -3.7440076e-06 -0.0065414022 0 15003500 -0.0065414061 -0.0065414061 8.2164221e-07 2.2138767e-06 3.9121434e-06 -3.6610934e-06 -0.0065414061 0 15003600 -0.0065414098 -0.0065414098 8.0297707e-07 2.1647109e-06 3.8253538e-06 -3.5811334e-06 -0.0065414098 0 15003700 -0.0065414135 -0.0065414135 7.8477818e-07 2.1170611e-06 3.7412691e-06 -3.5039957e-06 -0.0065414135 0 15003800 -0.0065414171 -0.0065414171 7.6703728e-07 2.0708741e-06 3.6597925e-06 -3.4295548e-06 -0.0065414171 0 15003900 -0.0065414206 -0.0065414206 7.497459e-07 2.0260989e-06 3.580831e-06 -3.3576922e-06 -0.0065414206 0 15004000 -0.0065414241 -0.0065414241 7.3289534e-07 1.9826863e-06 3.504295e-06 -3.2882953e-06 -0.0065414241 0 15004100 -0.0065414275 -0.0065414275 7.1647677e-07 1.9405889e-06 3.4300986e-06 -3.2212572e-06 -0.0065414275 0 15004200 -0.0065414309 -0.0065414309 7.004812e-07 1.8997611e-06 3.3581592e-06 -3.1564767e-06 -0.0065414309 0 15004300 -0.0065414342 -0.0065414342 6.8489965e-07 1.8601591e-06 3.2883972e-06 -3.0938574e-06 -0.0065414342 0 15004400 -0.0065414375 -0.0065414375 6.6972301e-07 1.8217407e-06 3.2207364e-06 -3.033308e-06 -0.0065414375 0 15004500 -0.0065414407 -0.0065414407 6.549422e-07 1.7844651e-06 3.1551031e-06 -2.9747416e-06 -0.0065414407 0 15004600 -0.0065414439 -0.0065414439 6.4054815e-07 1.7482932e-06 3.0914269e-06 -2.9180756e-06 -0.0065414439 0 15004700 -0.006541447 -0.006541447 6.2653179e-07 1.7131872e-06 3.0296396e-06 -2.8632315e-06 -0.006541447 0 15004800 -0.0065414501 -0.0065414501 6.1288413e-07 1.6791109e-06 2.969676e-06 -2.8101346e-06 -0.0065414501 0 15004900 -0.0065414531 -0.0065414531 5.9959624e-07 1.6460293e-06 2.9114731e-06 -2.7587137e-06 -0.0065414531 0 15005000 -0.0065414561 -0.0065414561 5.8665929e-07 1.6139086e-06 2.8549705e-06 -2.7089012e-06 -0.0065414561 0 15005100 -0.0065414591 -0.0065414591 5.740645e-07 1.5827164e-06 2.8001098e-06 -2.6606327e-06 -0.0065414591 0 15005200 -0.006541462 -0.006541462 5.6180327e-07 1.5524214e-06 2.746835e-06 -2.6138466e-06 -0.006541462 0 15005300 -0.0065414649 -0.0065414649 5.4986704e-07 1.5229935e-06 2.6950922e-06 -2.5684846e-06 -0.0065414649 0 15005400 -0.0065414677 -0.0065414677 5.3824746e-07 1.4944037e-06 2.6448294e-06 -2.5244907e-06 -0.0065414677 0 15005500 -0.0065414706 -0.0065414706 5.2693626e-07 1.4666239e-06 2.5959967e-06 -2.4818118e-06 -0.0065414706 0 15005600 -0.0065414733 -0.0065414733 5.1592534e-07 1.4396273e-06 2.5485458e-06 -2.4403971e-06 -0.0065414733 0 15005700 -0.0065414761 -0.0065414761 5.0520673e-07 1.4133878e-06 2.5024305e-06 -2.4001981e-06 -0.0065414761 0 15005800 -0.0065414788 -0.0065414788 4.9477263e-07 1.3878805e-06 2.457606e-06 -2.3611686e-06 -0.0065414788 0 15005900 -0.0065414815 -0.0065414815 4.8461538e-07 1.3630811e-06 2.4140295e-06 -2.3232644e-06 -0.0065414815 0 15006000 -0.0065414842 -0.0065414842 4.7472749e-07 1.3389664e-06 2.3716594e-06 -2.2864433e-06 -0.0065414842 0 15006100 -0.0065414868 -0.0065414868 4.6510162e-07 1.3155139e-06 2.3304558e-06 -2.2506649e-06 -0.0065414868 0 15006200 -0.0065414894 -0.0065414894 4.557306e-07 1.2927022e-06 2.2903804e-06 -2.2158908e-06 -0.0065414894 0 15006300 -0.006541492 -0.006541492 4.4660741e-07 1.2705102e-06 2.251396e-06 -2.182084e-06 -0.006541492 0 15006400 -0.0065414945 -0.0065414945 4.377252e-07 1.2489179e-06 2.213467e-06 -2.1492093e-06 -0.0065414945 0 15006500 -0.006541497 -0.006541497 4.2907731e-07 1.2279059e-06 2.1765589e-06 -2.1172329e-06 -0.006541497 0 15006600 -0.0065414995 -0.0065414995 4.2065718e-07 1.2074555e-06 2.1406386e-06 -2.0861225e-06 -0.0065414995 0 15006700 -0.006541502 -0.006541502 4.1245847e-07 1.1875487e-06 2.1056741e-06 -2.0558474e-06 -0.006541502 0 15006800 -0.0065415045 -0.0065415045 4.0447496e-07 1.168168e-06 2.0716346e-06 -2.0263777e-06 -0.0065415045 0 15006900 -0.0065415069 -0.0065415069 3.967006e-07 1.1492967e-06 2.0384903e-06 -1.9976852e-06 -0.0065415069 0 15007000 -0.0065415093 -0.0065415093 3.891295e-07 1.1309185e-06 2.0062127e-06 -1.9697427e-06 -0.0065415093 0 15007100 -0.0065415117 -0.0065415117 3.8175592e-07 1.1130179e-06 1.974774e-06 -1.9425241e-06 -0.0065415117 0 15007200 -0.006541514 -0.006541514 3.7457427e-07 1.0955798e-06 1.9441476e-06 -1.9160046e-06 -0.006541514 0 15007300 -0.0065415164 -0.0065415164 3.6757911e-07 1.0785896e-06 1.9143077e-06 -1.89016e-06 -0.0065415164 0 15007400 -0.0065415187 -0.0065415187 3.6076516e-07 1.0620333e-06 1.8852297e-06 -1.8649675e-06 -0.0065415187 0 15007500 -0.006541521 -0.006541521 3.5412725e-07 1.0458973e-06 1.8568895e-06 -1.840405e-06 -0.006541521 0 15007600 -0.0065415233 -0.0065415233 3.4766039e-07 1.0301685e-06 1.8292641e-06 -1.8164514e-06 -0.0065415233 0 15007700 -0.0065415255 -0.0065415255 3.4135969e-07 1.0148343e-06 1.8023311e-06 -1.7930863e-06 -0.0065415255 0 15007800 -0.0065415277 -0.0065415277 3.3522045e-07 9.9988258e-07 1.7760691e-06 -1.7702903e-06 -0.0065415277 0 15007900 -0.00654153 -0.00654153 3.2923803e-07 9.8530144e-07 1.7504572e-06 -1.7480446e-06 -0.00654153 0 15008000 -0.0065415322 -0.0065415322 3.2340799e-07 9.7107957e-07 1.7254755e-06 -1.7263311e-06 -0.0065415322 0 15008100 -0.0065415343 -0.0065415343 3.1772597e-07 9.5720598e-07 1.7011047e-06 -1.7051328e-06 -0.0065415343 0 15008200 -0.0065415365 -0.0065415365 3.1218774e-07 9.4367005e-07 1.6773259e-06 -1.6844328e-06 -0.0065415365 0 15008300 -0.0065415386 -0.0065415386 3.0678922e-07 9.3046155e-07 1.6541213e-06 -1.6642152e-06 -0.0065415386 0 15008400 -0.0065415408 -0.0065415408 3.0152643e-07 9.1757058e-07 1.6314734e-06 -1.6444647e-06 -0.0065415408 0 15008500 -0.0065415429 -0.0065415429 2.9639549e-07 9.0498758e-07 1.6093653e-06 -1.6251664e-06 -0.0065415429 0 15008600 -0.006541545 -0.006541545 2.9139265e-07 8.9270331e-07 1.5877808e-06 -1.6063061e-06 -0.006541545 0 15008700 -0.0065415471 -0.0065415471 2.8651428e-07 8.8070886e-07 1.5667042e-06 -1.5878702e-06 -0.0065415471 0 15008800 -0.0065415491 -0.0065415491 2.8175682e-07 8.6899558e-07 1.5461204e-06 -1.5698455e-06 -0.0065415491 0 15008900 -0.0065415512 -0.0065415512 2.7711685e-07 8.5755515e-07 1.5260147e-06 -1.5522193e-06 -0.0065415512 0 15009000 -0.0065415532 -0.0065415532 2.7259103e-07 8.4637952e-07 1.5063729e-06 -1.5349793e-06 -0.0065415532 0 15009083 -0.0065415549 -0.0065415549 2.6891897e-07 8.3729924e-07 1.4904128e-06 -1.5209551e-06 -0.0065415549 0 Loop time of 43.8826 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654104171584 -0.00654155485292 -0.00654155487303 Force two-norm initial, final = 5.94032e-05 4.48458e-06 Force max component initial, final = 5.7409e-05 9.75178e-07 Final line search alpha, max atom move = 1 9.75178e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.871 | 39.871 | 39.871 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0773 | 1.0773 | 1.0773 | 0.0 | 2.46 Output | 0.044292 | 0.044292 | 0.044292 | 0.0 | 0.10 Modify | 0.047683 | 0.047683 | 0.047683 | 0.0 | 0.11 Other | | 2.842 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15009083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15009083 -0.0065374174 -0.0065374174 0.0058609639 -0.0024704403 0.00037552823 0.019677804 -0.0065374174 0 15009093 -0.0065374317 -0.0065374317 0.0016108822 -0.0026508831 -0.00094967837 0.008433208 -0.0065374317 0 Loop time of 0.069994 on 1 procs for 10 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653741744667 -0.006537431718 -0.006537431718 Force two-norm initial, final = 5.41349e-05 2.69372e-05 Force max component initial, final = 5.20747e-05 2.23157e-05 Final line search alpha, max atom move = 0.5 1.11578e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048833 | 0.048833 | 0.048833 | 0.0 | 69.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.02 Other | | 0.02093 | | | 29.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15009093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15009093 -0.0065335101 -0.0065335101 0.0071299165 -0.0051821215 -0.00060416184 0.027176033 -0.0065335101 0 15009100 -0.0065335363 -0.0065335363 0.0026073555 -0.0046845631 -0.0016338954 0.014140525 -0.0065335363 0 15009200 -0.0065335971 -0.0065335971 2.2807893e-06 1.3236297e-05 2.4638177e-05 -3.1032106e-05 -0.0065335971 0 15009300 -0.0065336447 -0.0065336447 2.3278566e-06 1.9013023e-05 2.178468e-05 -3.3814133e-05 -0.0065336447 0 15009400 -0.0065336895 -0.0065336895 2.3878156e-06 1.8374254e-05 2.102163e-05 -3.2232437e-05 -0.0065336895 0 15009500 -0.0065337318 -0.0065337318 2.4353616e-06 1.7750279e-05 2.0301117e-05 -3.0745312e-05 -0.0065337318 0 15009600 -0.0065337717 -0.0065337717 2.4717908e-06 1.7152151e-05 1.9610969e-05 -2.9347747e-05 -0.0065337717 0 15009700 -0.0065338093 -0.0065338093 2.4982895e-06 1.6578671e-05 1.8949681e-05 -2.8033483e-05 -0.0065338093 0 15009800 -0.0065338449 -0.0065338449 2.5159322e-06 1.6028679e-05 1.8315863e-05 -2.6796746e-05 -0.0065338449 0 15009900 -0.0065338786 -0.0065338786 2.525692e-06 1.5501077e-05 1.7708204e-05 -2.5632204e-05 -0.0065338786 0 15010000 -0.0065339105 -0.0065339105 2.5284495e-06 1.4994824e-05 1.7125461e-05 -2.4534936e-05 -0.0065339105 0 15010100 -0.0065339407 -0.0065339407 2.5250018e-06 1.4508936e-05 1.6566463e-05 -2.3500394e-05 -0.0065339407 0 15010200 -0.0065339694 -0.0065339694 2.5160699e-06 1.4042481e-05 1.6030099e-05 -2.252437e-05 -0.0065339694 0 15010300 -0.0065339967 -0.0065339967 2.5023059e-06 1.3594573e-05 1.5515321e-05 -2.1602976e-05 -0.0065339967 0 15010400 -0.0065340227 -0.0065340227 2.4842992e-06 1.3164376e-05 1.5021132e-05 -2.073261e-05 -0.0065340227 0 15010500 -0.0065340474 -0.0065340474 2.4625824e-06 1.2751091e-05 1.4546591e-05 -1.9909935e-05 -0.0065340474 0 15010600 -0.0065340709 -0.0065340709 2.4376362e-06 1.2353965e-05 1.4090804e-05 -1.913186e-05 -0.0065340709 0 15010700 -0.0065340933 -0.0065340933 2.4098945e-06 1.1972279e-05 1.3652924e-05 -1.8395519e-05 -0.0065340933 0 15010800 -0.0065341148 -0.0065341148 2.3797487e-06 1.1605352e-05 1.3232147e-05 -1.7698253e-05 -0.0065341148 0 15010900 -0.0065341353 -0.0065341353 2.3475511e-06 1.1252536e-05 1.2827711e-05 -1.7037593e-05 -0.0065341353 0 15011000 -0.0065341549 -0.0065341549 2.3136192e-06 1.0913214e-05 1.2438889e-05 -1.6411246e-05 -0.0065341549 0 15011100 -0.0065341736 -0.0065341736 2.2782385e-06 1.0586801e-05 1.2064995e-05 -1.5817081e-05 -0.0065341736 0 15011200 -0.0065341916 -0.0065341916 2.2416652e-06 1.027274e-05 1.1705374e-05 -1.5253118e-05 -0.0065341916 0 15011300 -0.0065342089 -0.0065342089 2.2041295e-06 9.9704988e-06 1.1359402e-05 -1.4717513e-05 -0.0065342089 0 15011400 -0.0065342255 -0.0065342255 2.1658377e-06 9.6795729e-06 1.102649e-05 -1.420855e-05 -0.0065342255 0 15011500 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15018800 -0.0065347687 -0.0065347687 4.5982551e-07 2.009393e-06 2.2849508e-06 -2.9148673e-06 -0.0065347687 0 15018900 -0.0065347726 -0.0065347726 4.5178533e-07 1.9809241e-06 2.2526152e-06 -2.8781833e-06 -0.0065347726 0 15019000 -0.0065347766 -0.0065347766 4.4394403e-07 1.9531362e-06 2.2210536e-06 -2.8423577e-06 -0.0065347766 0 15019093 -0.0065347802 -0.0065347802 4.3682515e-07 1.9278864e-06 2.1923751e-06 -2.809786e-06 -0.0065347802 0 Loop time of 43.8779 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653351014233 -0.00653478015878 -0.00653478019764 Force two-norm initial, final = 7.68551e-05 6.23337e-06 Force max component initial, final = 7.1936e-05 1.44623e-06 Final line search alpha, max atom move = 1 1.44623e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.699 | 39.699 | 39.699 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96307 | 0.96307 | 0.96307 | 0.0 | 2.19 Output | 0.0034134 | 0.0034134 | 0.0034134 | 0.0 | 0.01 Modify | 0.010776 | 0.010776 | 0.010776 | 0.0 | 0.02 Other | | 3.201 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15019093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15019093 -0.0065317068 -0.0065317068 0.0044639016 -0.0015657028 0.00033154631 0.014625861 -0.0065317068 0 15019100 -0.006531714 -0.006531714 0.0016376818 -0.0019217618 -0.0006618368 0.0074966439 -0.006531714 0 15019200 -0.0065317299 -0.0065317299 2.2084235e-06 6.4481972e-06 9.9602961e-06 -9.7832228e-06 -0.0065317299 0 15019300 -0.0065317427 -0.0065317427 2.1512156e-06 9.057902e-06 9.0759934e-06 -1.1680249e-05 -0.0065317427 0 15019400 -0.006531755 -0.006531755 2.1055556e-06 8.8046316e-06 8.8131482e-06 -1.1301113e-05 -0.006531755 0 15019500 -0.0065317669 -0.0065317669 2.0601848e-06 8.5556291e-06 8.5640722e-06 -1.0939147e-05 -0.0065317669 0 15019600 -0.0065317783 -0.0065317783 2.0151847e-06 8.3156867e-06 8.3240813e-06 -1.0594214e-05 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2.8915418e-06 2.897628e-06 -3.7147513e-06 -0.0065320951 0 15024300 -0.0065320998 -0.0065320998 6.7678079e-07 2.8402695e-06 2.8463136e-06 -3.6562407e-06 -0.0065320998 0 15024400 -0.0065321043 -0.0065321043 6.6248957e-07 2.7904422e-06 2.7964446e-06 -3.5994181e-06 -0.0065321043 0 15024500 -0.0065321089 -0.0065321089 6.4858778e-07 2.7420107e-06 2.7479719e-06 -3.5442193e-06 -0.0065321089 0 15024600 -0.0065321134 -0.0065321134 6.3506429e-07 2.6949276e-06 2.700848e-06 -3.4905827e-06 -0.0065321134 0 15024700 -0.0065321178 -0.0065321178 6.2190823e-07 2.6491471e-06 2.6550272e-06 -3.4384496e-06 -0.0065321178 0 15024800 -0.0065321222 -0.0065321222 6.0910902e-07 2.6046254e-06 2.6104657e-06 -3.3877641e-06 -0.0065321222 0 15024900 -0.0065321266 -0.0065321266 5.9665635e-07 2.5613203e-06 2.5671211e-06 -3.3384724e-06 -0.0065321266 0 15025000 -0.0065321309 -0.0065321309 5.8454014e-07 2.519191e-06 2.5249528e-06 -3.2905234e-06 -0.0065321309 0 15025100 -0.0065321352 -0.0065321352 5.7275061e-07 2.4781984e-06 2.4839216e-06 -3.2438681e-06 -0.0065321352 0 15025200 -0.0065321394 -0.0065321394 5.6127826e-07 2.4383047e-06 2.4439899e-06 -3.1984598e-06 -0.0065321394 0 15025300 -0.0065321436 -0.0065321436 5.501138e-07 2.3994737e-06 2.4051212e-06 -3.1542536e-06 -0.0065321436 0 15025400 -0.0065321478 -0.0065321478 5.392482e-07 2.3616705e-06 2.3672808e-06 -3.1112067e-06 -0.0065321478 0 15025500 -0.0065321519 -0.0065321519 5.286727e-07 2.3248613e-06 2.3304347e-06 -3.0692779e-06 -0.0065321519 0 15025600 -0.006532156 -0.006532156 5.183788e-07 2.2890137e-06 2.2945508e-06 -3.0284281e-06 -0.006532156 0 15025700 -0.0065321601 -0.0065321601 5.083582e-07 2.2540966e-06 2.2595976e-06 -2.9886196e-06 -0.0065321601 0 15025800 -0.0065321641 -0.0065321641 4.9860286e-07 2.2200797e-06 2.2255452e-06 -2.9498163e-06 -0.0065321641 0 15025900 -0.0065321681 -0.0065321681 4.8910498e-07 2.1869341e-06 2.1923644e-06 -2.9119836e-06 -0.0065321681 0 15026000 -0.006532172 -0.006532172 4.7985695e-07 2.1546318e-06 2.1600274e-06 -2.8750884e-06 -0.006532172 0 15026100 -0.0065321759 -0.0065321759 4.7085142e-07 2.1231459e-06 2.1285072e-06 -2.8390989e-06 -0.0065321759 0 15026200 -0.0065321798 -0.0065321798 4.6208123e-07 2.0924505e-06 2.0977778e-06 -2.8039846e-06 -0.0065321798 0 15026300 -0.0065321837 -0.0065321837 4.5353946e-07 2.0625205e-06 2.0678142e-06 -2.7697164e-06 -0.0065321837 0 15026400 -0.0065321875 -0.0065321875 4.4521935e-07 2.0333317e-06 2.0385923e-06 -2.736266e-06 -0.0065321875 0 15026500 -0.0065321913 -0.0065321913 4.371144e-07 2.004861e-06 2.0100888e-06 -2.7036066e-06 -0.0065321913 0 15026600 -0.006532195 -0.006532195 4.2921825e-07 1.9770858e-06 1.9822812e-06 -2.6717123e-06 -0.006532195 0 15026700 -0.0065321988 -0.0065321988 4.2152477e-07 1.9499845e-06 1.9551479e-06 -2.6405581e-06 -0.0065321988 0 15026800 -0.0065322025 -0.0065322025 4.14028e-07 1.9235363e-06 1.928668e-06 -2.6101204e-06 -0.0065322025 0 15026900 -0.0065322061 -0.0065322061 4.0672215e-07 1.897721e-06 1.9028214e-06 -2.580376e-06 -0.0065322061 0 15027000 -0.0065322098 -0.0065322098 3.9960163e-07 1.8725192e-06 1.8775887e-06 -2.5513029e-06 -0.0065322098 0 15027100 -0.0065322134 -0.0065322134 3.9266099e-07 1.847912e-06 1.852951e-06 -2.52288e-06 -0.0065322134 0 15027200 -0.006532217 -0.006532217 3.8589499e-07 1.8238815e-06 1.8288902e-06 -2.4950867e-06 -0.006532217 0 15027300 -0.0065322206 -0.0065322206 3.7929851e-07 1.8004101e-06 1.805389e-06 -2.4679036e-06 -0.0065322206 0 15027400 -0.0065322241 -0.0065322241 3.7286659e-07 1.7774811e-06 1.7824304e-06 -2.4413117e-06 -0.0065322241 0 15027500 -0.0065322276 -0.0065322276 3.6659446e-07 1.755078e-06 1.7599982e-06 -2.4152928e-06 -0.0065322276 0 15027600 -0.0065322311 -0.0065322311 3.6047745e-07 1.7331852e-06 1.7380766e-06 -2.3898295e-06 -0.0065322311 0 15027700 -0.0065322345 -0.0065322345 3.5451108e-07 1.7117876e-06 1.7166505e-06 -2.3649049e-06 -0.0065322345 0 15027800 -0.006532238 -0.006532238 3.4869096e-07 1.6908705e-06 1.6957052e-06 -2.3405028e-06 -0.006532238 0 15027900 -0.0065322414 -0.0065322414 3.4301288e-07 1.6704197e-06 1.6752265e-06 -2.3166075e-06 -0.0065322414 0 15028000 -0.0065322448 -0.0065322448 3.3747272e-07 1.6504215e-06 1.6552008e-06 -2.2932041e-06 -0.0065322448 0 15028100 -0.0065322482 -0.0065322482 3.3206653e-07 1.6308628e-06 1.6356148e-06 -2.270278e-06 -0.0065322482 0 15028200 -0.0065322515 -0.0065322515 3.2679044e-07 1.6117307e-06 1.6164558e-06 -2.2478152e-06 -0.0065322515 0 15028300 -0.0065322548 -0.0065322548 3.2164073e-07 1.593013e-06 1.5977115e-06 -2.2258023e-06 -0.0065322548 0 15028400 -0.0065322581 -0.0065322581 3.1661378e-07 1.5746977e-06 1.5793699e-06 -2.2042262e-06 -0.0065322581 0 15028500 -0.0065322614 -0.0065322614 3.117061e-07 1.5567733e-06 1.5614195e-06 -2.1830745e-06 -0.0065322614 0 15028600 -0.0065322646 -0.0065322646 3.0691428e-07 1.5392286e-06 1.5438492e-06 -2.162335e-06 -0.0065322646 0 15028700 -0.0065322679 -0.0065322679 3.0223504e-07 1.522053e-06 1.5266481e-06 -2.141996e-06 -0.0065322679 0 15028800 -0.0065322711 -0.0065322711 2.9766519e-07 1.505236e-06 1.5098059e-06 -2.1220463e-06 -0.0065322711 0 15028900 -0.0065322743 -0.0065322743 2.9320166e-07 1.4887675e-06 1.4933126e-06 -2.1024751e-06 -0.0065322743 0 15029000 -0.0065322775 -0.0065322775 2.8884144e-07 1.4726378e-06 1.4771583e-06 -2.0832718e-06 -0.0065322775 0 15029093 -0.0065322804 -0.0065322804 2.848766e-07 1.4579329e-06 1.4624309e-06 -2.065734e-06 -0.0065322804 0 Loop time of 43.8048 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653170678324 -0.00653228035261 -0.00653228038403 Force two-norm initial, final = 4.07038e-05 5.60518e-06 Force max component initial, final = 3.87358e-05 1.17255e-06 Final line search alpha, max atom move = 1 1.17255e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9403 | 0.9403 | 0.9403 | 0.0 | 2.15 Output | 0.003474 | 0.003474 | 0.003474 | 0.0 | 0.01 Modify | 0.027203 | 0.027203 | 0.027203 | 0.0 | 0.06 Other | | 3.544 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15029093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15029093 -0.006530073 -0.006530073 0.0032502849 -0.0011995787 0.00038786086 0.010562572 -0.006530073 0 15029100 -0.0065300768 -0.0065300768 0.0011939516 -0.001440108 -0.00038968813 0.005411651 -0.0065300768 0 15029200 -0.0065300864 -0.0065300864 1.8661612e-06 4.9005722e-06 7.1643952e-06 -6.4664836e-06 -0.0065300864 0 15029300 -0.0065300943 -0.0065300943 1.8144431e-06 6.9551226e-06 6.3661647e-06 -7.8779582e-06 -0.0065300943 0 15029400 -0.006530102 -0.006530102 1.7712533e-06 6.7710948e-06 6.1907151e-06 -7.64805e-06 -0.006530102 0 15029500 -0.0065301094 -0.0065301094 1.7288766e-06 6.5894638e-06 6.0248798e-06 -7.4277137e-06 -0.0065301094 0 15029600 -0.0065301167 -0.0065301167 1.687328e-06 6.4141833e-06 5.8648425e-06 -7.2170416e-06 -0.0065301167 0 15029700 -0.0065301237 -0.0065301237 1.6466212e-06 6.2450142e-06 5.7103666e-06 -7.0155172e-06 -0.0065301237 0 15029800 -0.0065301306 -0.0065301306 1.606766e-06 6.0817177e-06 5.561236e-06 -6.8226556e-06 -0.0065301306 0 15029900 -0.0065301373 -0.0065301373 1.567769e-06 5.9240648e-06 5.4172434e-06 -6.6380011e-06 -0.0065301373 0 15030000 -0.0065301439 -0.0065301439 1.5296336e-06 5.7718362e-06 5.2781904e-06 -6.4611259e-06 -0.0065301439 0 15030100 -0.0065301502 -0.0065301502 1.4923604e-06 5.6248221e-06 5.1438868e-06 -6.2916277e-06 -0.0065301502 0 15030200 -0.0065301565 -0.0065301565 1.4559479e-06 5.4828214e-06 5.0141504e-06 -6.1291282e-06 -0.0065301565 0 15030300 -0.0065301626 -0.0065301626 1.4203921e-06 5.3456414e-06 4.8888065e-06 -5.9732714e-06 -0.0065301626 0 15030400 -0.0065301685 -0.0065301685 1.3856876e-06 5.2130974e-06 4.7676877e-06 -5.8237225e-06 -0.0065301685 0 15030500 -0.0065301744 -0.0065301744 1.3518268e-06 5.0850125e-06 4.6506336e-06 -5.6801658e-06 -0.0065301744 0 15030600 -0.0065301801 -0.0065301801 1.318801e-06 4.9612172e-06 4.5374901e-06 -5.5423042e-06 -0.0065301801 0 15030700 -0.0065301857 -0.0065301857 1.2866002e-06 4.8415487e-06 4.4281097e-06 -5.4098576e-06 -0.0065301857 0 15030800 -0.0065301912 -0.0065301912 1.2552134e-06 4.7258513e-06 4.3223508e-06 -5.2825619e-06 -0.0065301912 0 15030900 -0.0065301966 -0.0065301966 1.2246283e-06 4.6139753e-06 4.2200776e-06 -5.160168e-06 -0.0065301966 0 15031000 -0.0065302019 -0.0065302019 1.1948323e-06 4.5057775e-06 4.1211599e-06 -5.0424405e-06 -0.0065302019 0 15031100 -0.0065302071 -0.0065302071 1.1658117e-06 4.4011202e-06 4.0254726e-06 -4.9291576e-06 -0.0065302071 0 15031200 -0.0065302122 -0.0065302122 1.1375526e-06 4.2998715e-06 3.9328958e-06 -4.8201096e-06 -0.0065302122 0 15031300 -0.0065302172 -0.0065302172 1.1100404e-06 4.2019049e-06 3.8433143e-06 -4.7150981e-06 -0.0065302172 0 15031400 -0.0065302222 -0.0065302222 1.0832601e-06 4.1070987e-06 3.7566177e-06 -4.6139359e-06 -0.0065302222 0 15031500 -0.006530227 -0.006530227 1.0571968e-06 4.0153364e-06 3.6726998e-06 -4.5164458e-06 -0.006530227 0 15031600 -0.0065302318 -0.0065302318 1.0318349e-06 3.926506e-06 3.5914588e-06 -4.4224601e-06 -0.0065302318 0 15031700 -0.0065302366 -0.0065302366 1.007159e-06 3.8405002e-06 3.5127969e-06 -4.33182e-06 -0.0065302366 0 15031800 -0.0065302412 -0.0065302412 9.831535e-07 3.7572156e-06 3.4366201e-06 -4.2443752e-06 -0.0065302412 0 15031900 -0.0065302458 -0.0065302458 9.5980272e-07 3.6765533e-06 3.3628383e-06 -4.1599834e-06 -0.0065302458 0 15032000 -0.0065302503 -0.0065302503 9.3709109e-07 3.5984181e-06 3.2913647e-06 -4.0785095e-06 -0.0065302503 0 15032100 -0.0065302548 -0.0065302548 9.1500305e-07 3.5227186e-06 3.2221162e-06 -3.9998256e-06 -0.0065302548 0 15032200 -0.0065302592 -0.0065302592 8.9352314e-07 3.449367e-06 3.1550127e-06 -3.9238103e-06 -0.0065302592 0 15032300 -0.0065302636 -0.0065302636 8.7263603e-07 3.3782791e-06 3.0899775e-06 -3.8503484e-06 -0.0065302636 0 15032400 -0.0065302679 -0.0065302679 8.5232653e-07 3.3093736e-06 3.0269365e-06 -3.7793306e-06 -0.0065302679 0 15032500 -0.0065302722 -0.0065302722 8.3257963e-07 3.2425729e-06 2.9658189e-06 -3.7106529e-06 -0.0065302722 0 15032600 -0.0065302764 -0.0065302764 8.1338056e-07 3.177802e-06 2.9065564e-06 -3.6442167e-06 -0.0065302764 0 15032700 -0.0065302805 -0.0065302805 7.9471471e-07 3.114989e-06 2.8490835e-06 -3.5799283e-06 -0.0065302805 0 15032800 -0.0065302846 -0.0065302846 7.7656773e-07 3.0540648e-06 2.7933369e-06 -3.5176985e-06 -0.0065302846 0 15032900 -0.0065302887 -0.0065302887 7.5892551e-07 2.9949628e-06 2.7392562e-06 -3.4574424e-06 -0.0065302887 0 15033000 -0.0065302927 -0.0065302927 7.4177421e-07 2.9376192e-06 2.6867829e-06 -3.3990795e-06 -0.0065302927 0 15033100 -0.0065302967 -0.0065302967 7.2510024e-07 2.8819724e-06 2.6358611e-06 -3.3425328e-06 -0.0065302967 0 15033200 -0.0065303006 -0.0065303006 7.0889029e-07 2.8279634e-06 2.5864367e-06 -3.2877292e-06 -0.0065303006 0 15033300 -0.0065303045 -0.0065303045 6.9313134e-07 2.7755354e-06 2.5384578e-06 -3.2345992e-06 -0.0065303045 0 15033400 -0.0065303084 -0.0065303084 6.7781063e-07 2.7246335e-06 2.4918746e-06 -3.1830762e-06 -0.0065303084 0 15033500 -0.0065303122 -0.0065303122 6.6291569e-07 2.6752052e-06 2.4466389e-06 -3.1330971e-06 -0.0065303122 0 15033600 -0.006530316 -0.006530316 6.4843438e-07 2.6271999e-06 2.4027047e-06 -3.0846014e-06 -0.006530316 0 15033700 -0.0065303197 -0.0065303197 6.3435477e-07 2.5805688e-06 2.3600272e-06 -3.0375317e-06 -0.0065303197 0 15033800 -0.0065303235 -0.0065303235 6.206653e-07 2.5352651e-06 2.3185639e-06 -2.9918331e-06 -0.0065303235 0 15033900 -0.0065303272 -0.0065303272 6.0735465e-07 2.4912436e-06 2.2782734e-06 -2.947453e-06 -0.0065303272 0 15034000 -0.0065303308 -0.0065303308 5.9441179e-07 2.4484608e-06 2.2391161e-06 -2.9043415e-06 -0.0065303308 0 15034100 -0.0065303344 -0.0065303344 5.81826e-07 2.4068751e-06 2.2010537e-06 -2.8624508e-06 -0.0065303344 0 15034200 -0.006530338 -0.006530338 5.695868e-07 2.366446e-06 2.1640496e-06 -2.8217351e-06 -0.006530338 0 15034300 -0.0065303416 -0.0065303416 5.5768403e-07 2.3271348e-06 2.1280682e-06 -2.7821509e-06 -0.0065303416 0 15034400 -0.0065303451 -0.0065303451 5.4610778e-07 2.2889043e-06 2.0930754e-06 -2.7436564e-06 -0.0065303451 0 15034500 -0.0065303486 -0.0065303486 5.3484841e-07 2.2517184e-06 2.0590385e-06 -2.7062117e-06 -0.0065303486 0 15034600 -0.0065303521 -0.0065303521 5.2389656e-07 2.2155425e-06 2.0259257e-06 -2.6697785e-06 -0.0065303521 0 15034700 -0.0065303555 -0.0065303555 5.1324313e-07 2.1803433e-06 1.9937066e-06 -2.6343205e-06 -0.0065303555 0 15034800 -0.006530359 -0.006530359 5.0287926e-07 2.1460886e-06 1.9623518e-06 -2.5998026e-06 -0.006530359 0 15034900 -0.0065303623 -0.0065303623 4.9279635e-07 2.1127474e-06 1.9318329e-06 -2.5661912e-06 -0.0065303623 0 15035000 -0.0065303657 -0.0065303657 4.8298607e-07 2.0802899e-06 1.9021227e-06 -2.5334545e-06 -0.0065303657 0 15035100 -0.0065303691 -0.0065303691 4.7344029e-07 2.0486874e-06 1.873195e-06 -2.5015616e-06 -0.0065303691 0 15035200 -0.0065303724 -0.0065303724 4.6415114e-07 2.0179121e-06 1.8450243e-06 -2.470483e-06 -0.0065303724 0 15035300 -0.0065303757 -0.0065303757 4.5511099e-07 1.9879373e-06 1.8175863e-06 -2.4401907e-06 -0.0065303757 0 15035400 -0.0065303789 -0.0065303789 4.4631242e-07 1.9587373e-06 1.7908573e-06 -2.4106574e-06 -0.0065303789 0 15035500 -0.0065303822 -0.0065303822 4.3774822e-07 1.9302873e-06 1.7648148e-06 -2.3818574e-06 -0.0065303822 0 15035600 -0.0065303854 -0.0065303854 4.2941142e-07 1.9025631e-06 1.7394367e-06 -2.3537656e-06 -0.0065303854 0 15035700 -0.0065303886 -0.0065303886 4.2129525e-07 1.8755419e-06 1.714702e-06 -2.3263582e-06 -0.0065303886 0 15035800 -0.0065303918 -0.0065303918 4.1339314e-07 1.8492014e-06 1.6905904e-06 -2.2996123e-06 -0.0065303918 0 15035900 -0.006530395 -0.006530395 4.0569871e-07 1.8235199e-06 1.667082e-06 -2.2735058e-06 -0.006530395 0 15036000 -0.0065303981 -0.0065303981 3.982058e-07 1.798477e-06 1.6441582e-06 -2.2480177e-06 -0.0065303981 0 15036100 -0.0065304012 -0.0065304012 3.9090841e-07 1.7740524e-06 1.6218004e-06 -2.2231276e-06 -0.0065304012 0 15036200 -0.0065304043 -0.0065304043 3.8380074e-07 1.7502271e-06 1.5999911e-06 -2.198816e-06 -0.0065304043 0 15036300 -0.0065304074 -0.0065304074 3.7687716e-07 1.7269823e-06 1.5787134e-06 -2.1750642e-06 -0.0065304074 0 15036400 -0.0065304104 -0.0065304104 3.7013221e-07 1.7043001e-06 1.5579507e-06 -2.1518541e-06 -0.0065304104 0 15036500 -0.0065304135 -0.0065304135 3.6356061e-07 1.6821632e-06 1.5376871e-06 -2.1291685e-06 -0.0065304135 0 15036600 -0.0065304165 -0.0065304165 3.5715724e-07 1.6605548e-06 1.5179075e-06 -2.1069906e-06 -0.0065304165 0 15036700 -0.0065304195 -0.0065304195 3.5091711e-07 1.6394589e-06 1.498597e-06 -2.0853045e-06 -0.0065304195 0 15036800 -0.0065304225 -0.0065304225 3.4483545e-07 1.6188598e-06 1.4797413e-06 -2.0640947e-06 -0.0065304225 0 15036900 -0.0065304255 -0.0065304255 3.3890755e-07 1.5987424e-06 1.4613268e-06 -2.0433465e-06 -0.0065304255 0 15037000 -0.0065304284 -0.0065304284 3.3312893e-07 1.5790923e-06 1.44334e-06 -2.0230455e-06 -0.0065304284 0 15037100 -0.0065304313 -0.0065304313 3.2749519e-07 1.5598953e-06 1.4257681e-06 -2.0031779e-06 -0.0065304313 0 15037200 -0.0065304342 -0.0065304342 3.2200209e-07 1.5411381e-06 1.4085988e-06 -1.9837306e-06 -0.0065304342 0 15037300 -0.0065304371 -0.0065304371 3.1664553e-07 1.5228073e-06 1.3918201e-06 -1.9646908e-06 -0.0065304371 0 15037400 -0.00653044 -0.00653044 3.1142152e-07 1.5048905e-06 1.3754203e-06 -1.9460462e-06 -0.00653044 0 15037500 -0.0065304429 -0.0065304429 3.0632621e-07 1.4873753e-06 1.3593883e-06 -1.927785e-06 -0.0065304429 0 15037600 -0.0065304457 -0.0065304457 3.0135587e-07 1.4702501e-06 1.3437133e-06 -1.9098958e-06 -0.0065304457 0 15037700 -0.0065304485 -0.0065304485 2.9650686e-07 1.4535032e-06 1.3283849e-06 -1.8923675e-06 -0.0065304485 0 15037800 -0.0065304513 -0.0065304513 2.9177567e-07 1.4371239e-06 1.3133929e-06 -1.8751897e-06 -0.0065304513 0 15037900 -0.0065304541 -0.0065304541 2.8715892e-07 1.4211013e-06 1.2987275e-06 -1.858352e-06 -0.0065304541 0 15038000 -0.0065304569 -0.0065304569 2.8265331e-07 1.4054251e-06 1.2843795e-06 -1.8418447e-06 -0.0065304569 0 15038100 -0.0065304597 -0.0065304597 2.7825566e-07 1.3900855e-06 1.2703396e-06 -1.8256581e-06 -0.0065304597 0 15038200 -0.0065304624 -0.0065304624 2.7396285e-07 1.3750727e-06 1.256599e-06 -1.8097832e-06 -0.0065304624 0 15038300 -0.0065304652 -0.0065304652 2.6977192e-07 1.3603776e-06 1.2431492e-06 -1.794211e-06 -0.0065304652 0 15038400 -0.0065304679 -0.0065304679 2.6567994e-07 1.345991e-06 1.229982e-06 -1.7789331e-06 -0.0065304679 0 15038500 -0.0065304706 -0.0065304706 2.6168412e-07 1.3319042e-06 1.2170894e-06 -1.7639412e-06 -0.0065304706 0 15038600 -0.0065304733 -0.0065304733 2.5778173e-07 1.3181089e-06 1.2044636e-06 -1.7492273e-06 -0.0065304733 0 15038700 -0.006530476 -0.006530476 2.5397012e-07 1.3045968e-06 1.1920972e-06 -1.7347837e-06 -0.006530476 0 15038800 -0.0065304786 -0.0065304786 2.5024675e-07 1.2913601e-06 1.1799831e-06 -1.7206029e-06 -0.0065304786 0 15038900 -0.0065304813 -0.0065304813 2.4660914e-07 1.2783912e-06 1.1681141e-06 -1.7066779e-06 -0.0065304813 0 15039000 -0.0065304839 -0.0065304839 2.4305487e-07 1.2656827e-06 1.1564836e-06 -1.6930017e-06 -0.0065304839 0 15039093 -0.0065304863 -0.0065304863 2.3982218e-07 1.2540912e-06 1.1458755e-06 -1.6805002e-06 -0.0065304863 0 Loop time of 44.2297 on 1 procs for 10000 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653007296448 -0.00653048631228 -0.00653048633842 Force two-norm initial, final = 2.96449e-05 5.11264e-06 Force max component initial, final = 2.79839e-05 9.91381e-07 Final line search alpha, max atom move = 1 9.91381e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.188 | 40.188 | 40.188 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94277 | 0.94277 | 0.94277 | 0.0 | 2.13 Output | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.05 Modify | 0.010834 | 0.010834 | 0.010834 | 0.0 | 0.02 Other | | 3.064 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15039093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15039093 -0.0065290872 -0.0065290872 0.0020841649 -0.0010330291 0.00017402687 0.007111497 -0.0065290872 0 15039100 -0.006529089 -0.006529089 0.00076663082 -0.0010825459 -0.00028517399 0.0036676124 -0.006529089 0 15039200 -0.0065290948 -0.0065290948 1.4237693e-06 3.4845717e-06 4.9452193e-06 -4.1584832e-06 -0.0065290948 0 15039300 -0.0065290997 -0.0065290997 1.3836006e-06 4.9980143e-06 4.3127311e-06 -5.1599434e-06 -0.0065290997 0 15039400 -0.0065291045 -0.0065291045 1.349308e-06 4.8751447e-06 4.2014439e-06 -5.0286647e-06 -0.0065291045 0 15039500 -0.0065291092 -0.0065291092 1.3158632e-06 4.7533464e-06 4.0965287e-06 -4.9022855e-06 -0.0065291092 0 15039600 -0.0065291139 -0.0065291139 1.2832545e-06 4.635621e-06 3.995123e-06 -4.7809805e-06 -0.0065291139 0 15039700 -0.0065291184 -0.0065291184 1.2514707e-06 4.5218237e-06 3.8970885e-06 -4.6645001e-06 -0.0065291184 0 15039800 -0.0065291228 -0.0065291228 1.2204998e-06 4.4118078e-06 3.8023001e-06 -4.5526086e-06 -0.0065291228 0 15039900 -0.0065291272 -0.0065291272 1.1903289e-06 4.3054325e-06 3.7106378e-06 -4.4450837e-06 -0.0065291272 0 15040000 -0.0065291315 -0.0065291315 1.1609444e-06 4.2025627e-06 3.6219862e-06 -4.3417158e-06 -0.0065291315 0 15040100 -0.0065291357 -0.0065291357 1.1323321e-06 4.1030685e-06 3.5362345e-06 -4.2423066e-06 -0.0065291357 0 15040200 -0.0065291398 -0.0065291398 1.1044776e-06 4.0068254e-06 3.4532764e-06 -4.1466689e-06 -0.0065291398 0 15040300 -0.0065291439 -0.0065291439 1.0773659e-06 3.9137137e-06 3.3730097e-06 -4.0546257e-06 -0.0065291439 0 15040400 -0.0065291479 -0.0065291479 1.0509817e-06 3.8236187e-06 3.2953362e-06 -3.9660098e-06 -0.0065291479 0 15040500 -0.0065291518 -0.0065291518 1.0253095e-06 3.7364299e-06 3.2201616e-06 -3.880663e-06 -0.0065291518 0 15040600 -0.0065291557 -0.0065291557 1.0003338e-06 3.6520415e-06 3.1473952e-06 -3.7984353e-06 -0.0065291557 0 15040700 -0.0065291595 -0.0065291595 9.7603879e-07 3.5703515e-06 3.0769499e-06 -3.7191851e-06 -0.0065291595 0 15040800 -0.0065291633 -0.0065291633 9.5240879e-07 3.4912623e-06 3.0087421e-06 -3.642778e-06 -0.0065291633 0 15040900 -0.006529167 -0.006529167 9.2942804e-07 3.4146797e-06 2.9426911e-06 -3.5690867e-06 -0.006529167 0 15041000 -0.0065291707 -0.0065291707 9.0708088e-07 3.3405136e-06 2.8787198e-06 -3.4979908e-06 -0.0065291707 0 15041100 -0.0065291743 -0.0065291743 8.8535169e-07 3.2686771e-06 2.8167537e-06 -3.4293757e-06 -0.0065291743 0 15041200 -0.0065291779 -0.0065291779 8.6422499e-07 3.1990868e-06 2.7567212e-06 -3.363133e-06 -0.0065291779 0 15041300 -0.0065291814 -0.0065291814 8.4368545e-07 3.1316624e-06 2.6985538e-06 -3.2991598e-06 -0.0065291814 0 15041400 -0.0065291849 -0.0065291849 8.2371792e-07 3.066327e-06 2.6421851e-06 -3.2373583e-06 -0.0065291849 0 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-0.0065292452 5.3460451e-07 2.138161e-06 1.8411015e-06 -2.3754489e-06 -0.0065292452 0 15043400 -0.0065292481 -0.0065292481 5.2327493e-07 2.1022158e-06 1.8100689e-06 -2.3424599e-06 -0.0065292481 0 15043500 -0.006529251 -0.006529251 5.1225848e-07 2.0672717e-06 1.7799002e-06 -2.3103965e-06 -0.006529251 0 15043600 -0.0065292538 -0.0065292538 5.0154589e-07 2.0332954e-06 1.7505668e-06 -2.2792246e-06 -0.0065292538 0 15043700 -0.0065292567 -0.0065292567 4.9112812e-07 2.0002549e-06 1.7220409e-06 -2.2489115e-06 -0.0065292567 0 15043800 -0.0065292595 -0.0065292595 4.8099643e-07 1.9681193e-06 1.6942961e-06 -2.2194261e-06 -0.0065292595 0 15043900 -0.0065292623 -0.0065292623 4.7114228e-07 1.9368587e-06 1.6673065e-06 -2.1907384e-06 -0.0065292623 0 15044000 -0.0065292651 -0.0065292651 4.6155743e-07 1.9064446e-06 1.6410476e-06 -2.1628199e-06 -0.0065292651 0 15044100 -0.0065292679 -0.0065292679 4.5223383e-07 1.8768492e-06 1.6154954e-06 -2.1356432e-06 -0.0065292679 0 15044200 -0.0065292706 -0.0065292706 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1.6205035e-06 1.3941712e-06 -1.899395e-06 -0.0065292947 0 15045200 -0.0065292972 -0.0065292972 3.6484297e-07 1.5983472e-06 1.3750424e-06 -1.8788607e-06 -0.0065292972 0 15045300 -0.0065292998 -0.0065292998 3.5810766e-07 1.5767455e-06 1.3563925e-06 -1.858815e-06 -0.0065292998 0 15045400 -0.0065293024 -0.0065293024 3.5154852e-07 1.5556808e-06 1.3382065e-06 -1.8392418e-06 -0.0065293024 0 15045500 -0.0065293049 -0.0065293049 3.4516032e-07 1.5351366e-06 1.32047e-06 -1.8201256e-06 -0.0065293049 0 15045600 -0.0065293075 -0.0065293075 3.3893797e-07 1.5150966e-06 1.3031691e-06 -1.8014518e-06 -0.0065293075 0 15045700 -0.00652931 -0.00652931 3.3287658e-07 1.4955454e-06 1.2862903e-06 -1.783206e-06 -0.00652931 0 15045800 -0.0065293125 -0.0065293125 3.2697134e-07 1.4764679e-06 1.2698207e-06 -1.7653746e-06 -0.0065293125 0 15045900 -0.006529315 -0.006529315 3.2121764e-07 1.4578495e-06 1.2537477e-06 -1.7479443e-06 -0.006529315 0 15046000 -0.0065293175 -0.0065293175 3.1561103e-07 1.4396763e-06 1.2380592e-06 -1.7309024e-06 -0.0065293175 0 15046100 -0.0065293199 -0.0065293199 3.1014713e-07 1.4219347e-06 1.2227436e-06 -1.7142369e-06 -0.0065293199 0 15046200 -0.0065293224 -0.0065293224 3.0482177e-07 1.4046116e-06 1.2077895e-06 -1.6979358e-06 -0.0065293224 0 15046300 -0.0065293248 -0.0065293248 2.9963085e-07 1.3876944e-06 1.1931861e-06 -1.681988e-06 -0.0065293248 0 15046400 -0.0065293272 -0.0065293272 2.9457044e-07 1.3711709e-06 1.1789228e-06 -1.6663824e-06 -0.0065293272 0 15046500 -0.0065293297 -0.0065293297 2.8963671e-07 1.3550293e-06 1.1649895e-06 -1.6511087e-06 -0.0065293297 0 15046600 -0.0065293321 -0.0065293321 2.8482597e-07 1.3392583e-06 1.1513762e-06 -1.6361566e-06 -0.0065293321 0 15046700 -0.0065293345 -0.0065293345 2.8013461e-07 1.3238467e-06 1.1380736e-06 -1.6215165e-06 -0.0065293345 0 15046800 -0.0065293368 -0.0065293368 2.7555917e-07 1.3087841e-06 1.1250724e-06 -1.6071789e-06 -0.0065293368 0 15046900 -0.0065293392 -0.0065293392 2.7109626e-07 1.29406e-06 1.1123637e-06 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-0.00652936 0 15047900 -0.0065293623 -0.0065293623 2.3198712e-07 1.1634111e-06 9.9961261e-07 -1.4670623e-06 -0.0065293623 0 15048000 -0.0065293645 -0.0065293645 2.2856768e-07 1.1518231e-06 9.8961362e-07 -1.4557336e-06 -0.0065293645 0 15048100 -0.0065293668 -0.0065293668 2.252277e-07 1.1404739e-06 9.79821e-07 -1.4446118e-06 -0.0065293668 0 15048200 -0.006529369 -0.006529369 2.2196493e-07 1.1293569e-06 9.7022898e-07 -1.4336911e-06 -0.006529369 0 15048300 -0.0065293712 -0.0065293712 2.187772e-07 1.1184656e-06 9.60832e-07 -1.422966e-06 -0.0065293712 0 15048400 -0.0065293734 -0.0065293734 2.156624e-07 1.1077937e-06 9.5162464e-07 -1.4124312e-06 -0.0065293734 0 15048500 -0.0065293756 -0.0065293756 2.1261852e-07 1.0973353e-06 9.4260173e-07 -1.4020815e-06 -0.0065293756 0 15048600 -0.0065293778 -0.0065293778 2.0964358e-07 1.0870845e-06 9.337582e-07 -1.3919119e-06 -0.0065293778 0 15048700 -0.00652938 -0.00652938 2.0673568e-07 1.0770356e-06 9.2508917e-07 -1.3819177e-06 -0.00652938 0 15048800 -0.0065293821 -0.0065293821 2.0389297e-07 1.0671832e-06 9.1658989e-07 -1.3720942e-06 -0.0065293821 0 15048900 -0.0065293843 -0.0065293843 2.0111362e-07 1.0575219e-06 9.0825579e-07 -1.3624369e-06 -0.0065293843 0 15049000 -0.0065293865 -0.0065293865 1.9839593e-07 1.0480467e-06 9.0008242e-07 -1.3529413e-06 -0.0065293865 0 15049093 -0.0065293885 -0.0065293885 1.9592233e-07 1.0393973e-06 8.9262168e-07 -1.344252e-06 -0.0065293885 0 Loop time of 43.6776 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652908718493 -0.00652938842997 -0.00652938845135 Force two-norm initial, final = 2.0364e-05 4.62343e-06 Force max component initial, final = 1.88455e-05 8.74153e-07 Final line search alpha, max atom move = 1 8.74153e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.309 | 39.309 | 39.309 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97438 | 0.97438 | 0.97438 | 0.0 | 2.23 Output | 0.019712 | 0.019712 | 0.019712 | 0.0 | 0.05 Modify | 0.010823 | 0.010823 | 0.010823 | 0.0 | 0.02 Other | | 3.364 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15049093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15049093 -0.0065287554 -0.0065287554 0.00095474518 -0.00091729975 2.1902356e-05 0.0037596329 -0.0065287554 0 15049100 -0.0065287561 -0.0065287561 0.00035193885 -0.00076785351 -0.00014744477 0.0019711148 -0.0065287561 0 15049200 -0.0065287593 -0.0065287593 8.7435363e-07 1.9131055e-06 3.0902836e-06 -2.3803282e-06 -0.0065287593 0 15049300 -0.0065287622 -0.0065287622 8.5024672e-07 3.0019003e-06 2.5051278e-06 -2.956288e-06 -0.0065287622 0 15049400 -0.0065287651 -0.0065287651 8.2934254e-07 2.9375368e-06 2.4472101e-06 -2.8967193e-06 -0.0065287651 0 15049500 -0.0065287679 -0.0065287679 8.0902527e-07 2.8728665e-06 2.3932392e-06 -2.8390299e-06 -0.0065287679 0 15049600 -0.0065287707 -0.0065287707 7.892792e-07 2.8102332e-06 2.3409755e-06 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1.1420784e-06 9.4801384e-07 -1.3437767e-06 -0.0065288966 0 15055200 -0.0065288985 -0.0065288985 2.4462016e-07 1.1290158e-06 9.3710681e-07 -1.3322622e-06 -0.0065288985 0 15055300 -0.0065289005 -0.0065289005 2.4057323e-07 1.1162576e-06 9.2645411e-07 -1.320992e-06 -0.0065289005 0 15055400 -0.0065289024 -0.0065289024 2.3662795e-07 1.1037944e-06 9.1604813e-07 -1.3099587e-06 -0.0065289024 0 15055500 -0.0065289043 -0.0065289043 2.3278135e-07 1.0916176e-06 9.0588154e-07 -1.2991551e-06 -0.0065289043 0 15055600 -0.0065289063 -0.0065289063 2.2903051e-07 1.0797186e-06 8.9594721e-07 -1.2885743e-06 -0.0065289063 0 15055700 -0.0065289082 -0.0065289082 2.2537265e-07 1.0680892e-06 8.862383e-07 -1.2782096e-06 -0.0065289082 0 15055800 -0.0065289101 -0.0065289101 2.2180504e-07 1.0567215e-06 8.7674815e-07 -1.2680545e-06 -0.0065289101 0 15055900 -0.006528912 -0.006528912 2.1832505e-07 1.0456078e-06 8.6747033e-07 -1.2581029e-06 -0.006528912 0 15056000 -0.0065289139 -0.0065289139 2.1493015e-07 1.0347406e-06 8.5839866e-07 -1.2483488e-06 -0.0065289139 0 15056100 -0.0065289158 -0.0065289158 2.1161784e-07 1.0241127e-06 8.4952709e-07 -1.2387863e-06 -0.0065289158 0 15056200 -0.0065289177 -0.0065289177 2.0838578e-07 1.0137173e-06 8.4084985e-07 -1.2294098e-06 -0.0065289177 0 15056300 -0.0065289195 -0.0065289195 2.0523161e-07 1.0035476e-06 8.3236131e-07 -1.2202141e-06 -0.0065289195 0 15056400 -0.0065289214 -0.0065289214 2.021531e-07 9.9359704e-07 8.2405605e-07 -1.2111938e-06 -0.0065289214 0 15056500 -0.0065289233 -0.0065289233 1.9914809e-07 9.8385941e-07 8.1592879e-07 -1.2023439e-06 -0.0065289233 0 15056600 -0.0065289251 -0.0065289251 1.9621446e-07 9.7432859e-07 8.0797447e-07 -1.1936597e-06 -0.0065289251 0 15056700 -0.0065289269 -0.0065289269 1.9335017e-07 9.6499871e-07 8.0018814e-07 -1.1851363e-06 -0.0065289269 0 15056800 -0.0065289288 -0.0065289288 1.9055327e-07 9.5586409e-07 7.9256508e-07 -1.1767694e-06 -0.0065289288 0 15056900 -0.0065289306 -0.0065289306 1.8782182e-07 9.4691918e-07 7.8510065e-07 -1.1685544e-06 -0.0065289306 0 15057000 -0.0065289324 -0.0065289324 1.8515397e-07 9.3815868e-07 7.7779041e-07 -1.1604872e-06 -0.0065289324 0 15057100 -0.0065289343 -0.0065289343 1.8254794e-07 9.2957742e-07 7.7063004e-07 -1.1525637e-06 -0.0065289343 0 15057200 -0.0065289361 -0.0065289361 1.8000196e-07 9.211704e-07 7.6361536e-07 -1.1447799e-06 -0.0065289361 0 15057300 -0.0065289379 -0.0065289379 1.7751436e-07 9.129328e-07 7.5674233e-07 -1.137132e-06 -0.0065289379 0 15057400 -0.0065289397 -0.0065289397 1.7508352e-07 9.0485992e-07 7.5000706e-07 -1.1296164e-06 -0.0065289397 0 15057500 -0.0065289414 -0.0065289414 1.7270784e-07 8.9694725e-07 7.4340572e-07 -1.1222295e-06 -0.0065289414 0 15057600 -0.0065289432 -0.0065289432 1.7038577e-07 8.8919037e-07 7.3693466e-07 -1.1149677e-06 -0.0065289432 0 15057700 -0.006528945 -0.006528945 1.6811583e-07 8.8158504e-07 7.3059032e-07 -1.1078279e-06 -0.006528945 0 15057800 -0.0065289468 -0.0065289468 1.658966e-07 8.7412717e-07 7.2436927e-07 -1.1008066e-06 -0.0065289468 0 15057900 -0.0065289485 -0.0065289485 1.6372667e-07 8.6681275e-07 7.1826818e-07 -1.0939009e-06 -0.0065289485 0 15058000 -0.0065289503 -0.0065289503 1.6160468e-07 8.5963793e-07 7.122838e-07 -1.0871077e-06 -0.0065289503 0 15058100 -0.006528952 -0.006528952 1.5952931e-07 8.5259896e-07 7.0641302e-07 -1.0804241e-06 -0.006528952 0 15058200 -0.0065289538 -0.0065289538 1.5749931e-07 8.4569223e-07 7.0065281e-07 -1.0738471e-06 -0.0065289538 0 15058300 -0.0065289555 -0.0065289555 1.5551342e-07 8.3891422e-07 6.9500024e-07 -1.0673742e-06 -0.0065289555 0 15058400 -0.0065289573 -0.0065289573 1.5357046e-07 8.3226153e-07 6.8945243e-07 -1.0610026e-06 -0.0065289573 0 15058500 -0.006528959 -0.006528959 1.5166926e-07 8.2573087e-07 6.8400667e-07 -1.0547298e-06 -0.006528959 0 15058600 -0.0065289607 -0.0065289607 1.498087e-07 8.1931903e-07 6.7866025e-07 -1.0485532e-06 -0.0065289607 0 15058700 -0.0065289624 -0.0065289624 1.4798769e-07 8.1302294e-07 6.7341061e-07 -1.0424705e-06 -0.0065289624 0 15058800 -0.0065289641 -0.0065289641 1.4620517e-07 8.0683959e-07 6.6825524e-07 -1.0364793e-06 -0.0065289641 0 15058900 -0.0065289658 -0.0065289658 1.4446011e-07 8.0076604e-07 6.6319168e-07 -1.0305774e-06 -0.0065289658 0 15059000 -0.0065289675 -0.0065289675 1.4275152e-07 7.947995e-07 6.5821759e-07 -1.0247625e-06 -0.0065289675 0 15059093 -0.0065289691 -0.0065289691 1.4119441e-07 7.8934425e-07 6.5366997e-07 -1.019431e-06 -0.0065289691 0 Loop time of 43.84 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652875543695 -0.00652896907129 -0.00652896908817 Force two-norm initial, final = 1.16306e-05 4.10732e-06 Force max component initial, final = 9.96476e-06 7.48895e-07 Final line search alpha, max atom move = 1 7.48895e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.242 | 39.242 | 39.242 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97407 | 0.97407 | 0.97407 | 0.0 | 2.22 Output | 0.04419 | 0.04419 | 0.04419 | 0.0 | 0.10 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.29 Other | | 3.451 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15059093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15059093 -0.0065288304 -0.0065288304 0.00021024164 -0.00012183121 3.2593514e-05 0.00071996261 -0.0065288304 0 15059100 -0.0065288306 -0.0065288306 7.753597e-05 -0.00012051775 -1.856734e-05 0.000371693 -0.0065288306 0 15059200 -0.0065288323 -0.0065288323 2.7866215e-07 9.6693896e-07 1.0418423e-06 -1.1727948e-06 -0.0065288323 0 15059300 -0.0065288341 -0.0065288341 2.7265096e-07 1.1472161e-06 9.4740055e-07 -1.2766638e-06 -0.0065288341 0 15059400 -0.0065288358 -0.0065288358 2.6725075e-07 1.1316056e-06 9.3374697e-07 -1.2636004e-06 -0.0065288358 0 15059500 -0.0065288376 -0.0065288376 2.6200245e-07 1.1160246e-06 9.2080992e-07 -1.2508272e-06 -0.0065288376 0 15059600 -0.0065288393 -0.0065288393 2.5690123e-07 1.1008606e-06 9.0822121e-07 -1.2383782e-06 -0.0065288393 0 15059700 -0.006528841 -0.006528841 2.519425e-07 1.0861011e-06 8.9596853e-07 -1.2262422e-06 -0.006528841 0 15059800 -0.0065288428 -0.0065288428 2.4712186e-07 1.0717331e-06 8.8404105e-07 -1.2144086e-06 -0.0065288428 0 15059900 -0.0065288445 -0.0065288445 2.4243502e-07 1.0577439e-06 8.7242829e-07 -1.2028672e-06 -0.0065288445 0 15060000 -0.0065288462 -0.0065288462 2.3787783e-07 1.0441214e-06 8.6112013e-07 -1.191608e-06 -0.0065288462 0 15060100 -0.0065288479 -0.0065288479 2.3344626e-07 1.0308538e-06 8.5010681e-07 -1.1806218e-06 -0.0065288479 0 15060200 -0.0065288496 -0.0065288496 2.2913645e-07 1.0179296e-06 8.3937893e-07 -1.1698992e-06 -0.0065288496 0 15060300 -0.0065288513 -0.0065288513 2.249446e-07 1.0053381e-06 8.2892737e-07 -1.1594317e-06 -0.0065288513 0 15060400 -0.0065288529 -0.0065288529 2.2086708e-07 9.9306859e-07 8.1874337e-07 -1.1492107e-06 -0.0065288529 0 15060500 -0.0065288546 -0.0065288546 2.1690038e-07 9.811109e-07 8.0881846e-07 -1.1392282e-06 -0.0065288546 0 15060600 -0.0065288563 -0.0065288563 2.1304106e-07 9.6945517e-07 7.9914446e-07 -1.1294764e-06 -0.0065288563 0 15060700 -0.0065288579 -0.0065288579 2.0928583e-07 9.5809186e-07 7.8971346e-07 -1.1199478e-06 -0.0065288579 0 15060800 -0.0065288596 -0.0065288596 2.0563147e-07 9.4701183e-07 7.8051783e-07 -1.1106352e-06 -0.0065288596 0 15060900 -0.0065288612 -0.0065288612 2.0207491e-07 9.3620618e-07 7.7155022e-07 -1.1015317e-06 -0.0065288612 0 15061000 -0.0065288629 -0.0065288629 1.9861312e-07 9.2566634e-07 7.628035e-07 -1.0926305e-06 -0.0065288629 0 15061100 -0.0065288645 -0.0065288645 1.9524322e-07 9.1538405e-07 7.5427081e-07 -1.0839252e-06 -0.0065288645 0 15061200 -0.0065288662 -0.0065288662 1.919624e-07 9.0535134e-07 7.4594552e-07 -1.0754097e-06 -0.0065288662 0 15061300 -0.0065288678 -0.0065288678 1.8876792e-07 8.9556045e-07 7.3782119e-07 -1.0670779e-06 -0.0065288678 0 15061400 -0.0065288694 -0.0065288694 1.8565718e-07 8.8600396e-07 7.2989166e-07 -1.0589241e-06 -0.0065288694 0 15061500 -0.006528871 -0.006528871 1.8262763e-07 8.7667467e-07 7.2215094e-07 -1.0509427e-06 -0.006528871 0 15061600 -0.0065288726 -0.0065288726 1.7967678e-07 8.675656e-07 7.1459327e-07 -1.0431285e-06 -0.0065288726 0 15061700 -0.0065288742 -0.0065288742 1.7680226e-07 8.5867003e-07 7.0721301e-07 -1.0354762e-06 -0.0065288742 0 15061800 -0.0065288758 -0.0065288758 1.7400177e-07 8.4998148e-07 7.0000481e-07 -1.027981e-06 -0.0065288758 0 15061900 -0.0065288774 -0.0065288774 1.7127307e-07 8.4149369e-07 6.9296346e-07 -1.0206379e-06 -0.0065288774 0 15062000 -0.006528879 -0.006528879 1.6861399e-07 8.3320056e-07 6.860839e-07 -1.0134425e-06 -0.006528879 0 15062100 -0.0065288806 -0.0065288806 1.6602244e-07 8.2509624e-07 6.7936127e-07 -1.0063902e-06 -0.0065288806 0 15062200 -0.0065288822 -0.0065288822 1.6349641e-07 8.1717509e-07 6.7279087e-07 -9.9947674e-07 -0.0065288822 0 15062300 -0.0065288837 -0.0065288837 1.6103391e-07 8.0943161e-07 6.6636813e-07 -9.92698e-07 -0.0065288837 0 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-0.0065288992 -0.0065288992 1.3951532e-07 7.406874e-07 6.0936403e-07 -9.3150548e-07 -0.0065288992 0 15063400 -0.0065289007 -0.0065289007 1.3763907e-07 7.3458497e-07 6.0430527e-07 -9.2597303e-07 -0.0065289007 0 15063500 -0.0065289022 -0.0065289022 1.3580723e-07 7.2860708e-07 5.9935004e-07 -9.2053544e-07 -0.0065289022 0 15063600 -0.0065289037 -0.0065289037 1.3401848e-07 7.227502e-07 5.9449536e-07 -9.1519012e-07 -0.0065289037 0 15063700 -0.0065289052 -0.0065289052 1.3227159e-07 7.1701088e-07 5.897384e-07 -9.0993451e-07 -0.0065289052 0 15063800 -0.0065289067 -0.0065289067 1.3056536e-07 7.1138582e-07 5.8507641e-07 -9.0476617e-07 -0.0065289067 0 15063900 -0.0065289082 -0.0065289082 1.2889862e-07 7.0587182e-07 5.8050673e-07 -8.996827e-07 -0.0065289082 0 15064000 -0.0065289097 -0.0065289097 1.2727023e-07 7.0046574e-07 5.7602675e-07 -8.9468181e-07 -0.0065289097 0 15064100 -0.0065289111 -0.0065289111 1.256791e-07 6.951646e-07 5.7163398e-07 -8.8976129e-07 -0.0065289111 0 15064200 -0.0065289126 -0.0065289126 1.2412417e-07 6.8996548e-07 5.6732601e-07 -8.8491897e-07 -0.0065289126 0 15064300 -0.0065289141 -0.0065289141 1.2260443e-07 6.8486558e-07 5.6310049e-07 -8.8015279e-07 -0.0065289141 0 15064400 -0.0065289156 -0.0065289156 1.2111886e-07 6.7986215e-07 5.5895516e-07 -8.7546072e-07 -0.0065289156 0 15064500 -0.006528917 -0.006528917 1.1966651e-07 6.7495255e-07 5.5488782e-07 -8.7084084e-07 -0.006528917 0 15064600 -0.0065289185 -0.0065289185 1.1824645e-07 6.7013424e-07 5.5089635e-07 -8.6629123e-07 -0.0065289185 0 15064700 -0.0065289199 -0.0065289199 1.1685777e-07 6.6540474e-07 5.4697868e-07 -8.618101e-07 -0.0065289199 0 15064800 -0.0065289214 -0.0065289214 1.154996e-07 6.6076165e-07 5.4313284e-07 -8.5739567e-07 -0.0065289214 0 15064900 -0.0065289228 -0.0065289228 1.1417109e-07 6.5620264e-07 5.3935687e-07 -8.5304624e-07 -0.0065289228 0 15065000 -0.0065289243 -0.0065289243 1.1287141e-07 6.5172546e-07 5.356489e-07 -8.4876012e-07 -0.0065289243 0 15065100 -0.0065289257 -0.0065289257 1.1159978e-07 6.4732795e-07 5.3200715e-07 -8.4453576e-07 -0.0065289257 0 15065200 -0.0065289272 -0.0065289272 1.1035541e-07 6.4300798e-07 5.2842984e-07 -8.403716e-07 -0.0065289272 0 15065300 -0.0065289286 -0.0065289286 1.0913756e-07 6.3876351e-07 5.2491527e-07 -8.362661e-07 -0.0065289286 0 15065400 -0.00652893 -0.00652893 1.0794551e-07 6.3459256e-07 5.214618e-07 -8.3221784e-07 -0.00652893 0 15065500 -0.0065289314 -0.0065289314 1.0677854e-07 6.304932e-07 5.1806782e-07 -8.282254e-07 -0.0065289314 0 15065600 -0.0065289328 -0.0065289328 1.05636e-07 6.2646359e-07 5.1473181e-07 -8.2428741e-07 -0.0065289328 0 15065700 -0.0065289343 -0.0065289343 1.045172e-07 6.2250191e-07 5.1145223e-07 -8.2040255e-07 -0.0065289343 0 15065800 -0.0065289357 -0.0065289357 1.0342151e-07 6.1860641e-07 5.0822767e-07 -8.1656954e-07 -0.0065289357 0 15065900 -0.0065289371 -0.0065289371 1.0234833e-07 6.1477542e-07 5.050567e-07 -8.1278714e-07 -0.0065289371 0 15066000 -0.0065289385 -0.0065289385 1.0129702e-07 6.1100726e-07 5.0193794e-07 -8.0905413e-07 -0.0065289385 0 15066100 -0.0065289399 -0.0065289399 1.0026703e-07 6.0730035e-07 4.9887009e-07 -8.0536936e-07 -0.0065289399 0 15066200 -0.0065289413 -0.0065289413 9.9257769e-08 6.0365316e-07 4.9585184e-07 -8.0173169e-07 -0.0065289413 0 15066300 -0.0065289427 -0.0065289427 9.8268708e-08 6.0006418e-07 4.9288197e-07 -7.9814002e-07 -0.0065289427 0 15066400 -0.006528944 -0.006528944 9.7299315e-08 5.9653195e-07 4.8995926e-07 -7.9459327e-07 -0.006528944 0 15066500 -0.0065289454 -0.0065289454 9.6349056e-08 5.9305508e-07 4.8708253e-07 -7.9109044e-07 -0.0065289454 0 15066600 -0.0065289468 -0.0065289468 9.5417454e-08 5.8963219e-07 4.8425066e-07 -7.8763049e-07 -0.0065289468 0 15066700 -0.0065289482 -0.0065289482 9.4504008e-08 5.8626196e-07 4.8146254e-07 -7.8421248e-07 -0.0065289482 0 15066800 -0.0065289495 -0.0065289495 9.3608253e-08 5.829431e-07 4.787171e-07 -7.8083543e-07 -0.0065289495 0 15066900 -0.0065289509 -0.0065289509 9.2729731e-08 5.7967436e-07 4.7601329e-07 -7.7749846e-07 -0.0065289509 0 15067000 -0.0065289523 -0.0065289523 9.1867999e-08 5.7645452e-07 4.7335013e-07 -7.7420065e-07 -0.0065289523 0 15067100 -0.0065289536 -0.0065289536 9.1022633e-08 5.7328244e-07 4.7072663e-07 -7.7094118e-07 -0.0065289536 0 15067200 -0.006528955 -0.006528955 9.0193207e-08 5.7015695e-07 4.6814183e-07 -7.6771917e-07 -0.006528955 0 15067300 -0.0065289563 -0.0065289563 8.9379316e-08 5.6707694e-07 4.6559482e-07 -7.6453381e-07 -0.0065289563 0 15067400 -0.0065289577 -0.0065289577 8.8580583e-08 5.6404136e-07 4.6308471e-07 -7.6138432e-07 -0.0065289577 0 15067500 -0.006528959 -0.006528959 8.77966e-08 5.6104913e-07 4.6061061e-07 -7.5826994e-07 -0.006528959 0 15067600 -0.0065289603 -0.0065289603 8.7027015e-08 5.5809926e-07 4.581717e-07 -7.5518992e-07 -0.0065289603 0 15067700 -0.0065289617 -0.0065289617 8.6271474e-08 5.5519077e-07 4.5576717e-07 -7.5214352e-07 -0.0065289617 0 15067800 -0.006528963 -0.006528963 8.5529617e-08 5.523227e-07 4.5339621e-07 -7.4913006e-07 -0.006528963 0 15067900 -0.0065289643 -0.0065289643 8.4801107e-08 5.4949412e-07 4.5105804e-07 -7.4614884e-07 -0.0065289643 0 15068000 -0.0065289657 -0.0065289657 8.4085617e-08 5.4670413e-07 4.4875193e-07 -7.431992e-07 -0.0065289657 0 15068100 -0.006528967 -0.006528967 8.3382821e-08 5.4395185e-07 4.4647712e-07 -7.4028051e-07 -0.006528967 0 15068200 -0.0065289683 -0.0065289683 8.2692423e-08 5.4123642e-07 4.4423294e-07 -7.373921e-07 -0.0065289683 0 15068300 -0.0065289696 -0.0065289696 8.2014109e-08 5.3855704e-07 4.4201869e-07 -7.345334e-07 -0.0065289696 0 15068400 -0.0065289709 -0.0065289709 8.1347602e-08 5.359129e-07 4.3983371e-07 -7.317038e-07 -0.0065289709 0 15068500 -0.0065289722 -0.0065289722 8.0692593e-08 5.3330319e-07 4.3767731e-07 -7.2890273e-07 -0.0065289722 0 15068600 -0.0065289735 -0.0065289735 8.0048828e-08 5.307272e-07 4.3554892e-07 -7.2612963e-07 -0.0065289735 0 15068700 -0.0065289748 -0.0065289748 7.9416026e-08 5.2818414e-07 4.3344787e-07 -7.2338394e-07 -0.0065289748 0 15068800 -0.0065289761 -0.0065289761 7.879393e-08 5.2567333e-07 4.3137359e-07 -7.2066513e-07 -0.0065289761 0 15068900 -0.0065289774 -0.0065289774 7.8182296e-08 5.2319407e-07 4.2932553e-07 -7.1797271e-07 -0.0065289774 0 15069000 -0.0065289787 -0.0065289787 7.7580874e-08 5.2074568e-07 4.2730309e-07 -7.1530614e-07 -0.0065289787 0 15069093 -0.0065289799 -0.0065289799 7.7030497e-08 5.1849579e-07 4.2544473e-07 -7.1284902e-07 -0.0065289799 0 Loop time of 43.9471 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652883044003 -0.00652897986168 -0.0065289798745 Force two-norm initial, final = 4.62926e-06 3.58052e-06 Force max component initial, final = 1.9084e-06 6.17973e-07 Final line search alpha, max atom move = 1 6.17973e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.406 | 39.406 | 39.406 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.43 Output | 0.023892 | 0.023892 | 0.023892 | 0.0 | 0.05 Modify | 0.092493 | 0.092493 | 0.092493 | 0.0 | 0.21 Other | | 3.357 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15069093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15069093 -0.0065294128 -0.0065294128 -0.00065872506 0.00032232642 -3.0527882e-05 -0.0022679737 -0.0065294128 0 15069100 -0.006529413 -0.006529413 -0.00024276141 0.00033955207 0.00010643918 -0.0011742755 -0.006529413 0 15069200 -0.0065294144 -0.0065294144 -3.8655335e-07 -1.2722482e-07 -6.7431467e-07 -3.5812057e-07 -0.0065294144 0 15069300 -0.0065294156 -0.0065294156 -3.7244889e-07 -6.0071266e-07 -5.173772e-07 7.4318841e-10 -0.0065294156 0 15069400 -0.0065294169 -0.0065294169 -3.6014904e-07 -5.7362494e-07 -4.9275463e-07 -1.4067559e-08 -0.0065294169 0 15069500 -0.0065294182 -0.0065294182 -3.4826477e-07 -5.465055e-07 -4.6970555e-07 -2.858327e-08 -0.0065294182 0 15069600 -0.0065294194 -0.0065294194 -3.3678031e-07 -5.2026598e-07 -4.4740912e-07 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2.2454382e-07 1.859093e-07 -4.242299e-07 -0.0065295147 0 15078700 -0.0065295157 -0.0065295157 -3.8712991e-09 2.2578816e-07 1.8697609e-07 -4.2437815e-07 -0.0065295157 0 15078800 -0.0065295166 -0.0065295166 -3.1699013e-09 2.2698624e-07 1.880036e-07 -4.2449954e-07 -0.0065295166 0 15078900 -0.0065295176 -0.0065295176 -2.4875257e-09 2.2813943e-07 1.8899297e-07 -4.2459499e-07 -0.0065295176 0 15079000 -0.0065295185 -0.0065295185 -1.8235969e-09 2.292491e-07 1.8994537e-07 -4.2466526e-07 -0.0065295185 0 15079093 -0.0065295194 -0.0065295194 -1.2222454e-09 2.3024313e-07 1.9079884e-07 -4.2470871e-07 -0.0065295194 0 Loop time of 43.9122 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652941275904 -0.00652951935216 -0.00652951936148 Force two-norm initial, final = 7.05698e-06 3.05288e-06 Force max component initial, final = 6.01184e-06 5.33132e-07 Final line search alpha, max atom move = 1 5.33132e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.694 | 39.694 | 39.694 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94607 | 0.94607 | 0.94607 | 0.0 | 2.15 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.05 Modify | 0.080173 | 0.080173 | 0.080173 | 0.0 | 0.18 Other | | 3.168 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15079093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15079093 -0.0065303929 -0.0065303929 -0.0013346804 0.0010300978 -1.9183451e-05 -0.0050149554 -0.0065303929 0 15079100 -0.0065303937 -0.0065303937 -0.00049261873 0.0009205106 0.00022617319 -0.00262454 -0.0065303937 0 15079200 -0.0065303956 -0.0065303956 -1.0674612e-06 -7.5155689e-07 -2.4334569e-06 -1.7369845e-08 -0.0065303956 0 15079300 -0.006530397 -0.006530397 -1.0331473e-06 -2.0729985e-06 -1.8527211e-06 8.2627767e-07 -0.006530397 0 15079400 -0.0065303984 -0.0065303984 -1.0028211e-06 -2.014392e-06 -1.7955508e-06 8.0147944e-07 -0.0065303984 0 15079500 -0.0065303998 -0.0065303998 -9.7352391e-07 -1.9548144e-06 -1.7424634e-06 7.7670606e-07 -0.0065303998 0 15079600 -0.0065304011 -0.0065304011 -9.452146e-07 -1.8970008e-06 -1.6909648e-06 7.5232177e-07 -0.0065304011 0 15079700 -0.0065304024 -0.0065304024 -9.178549e-07 -1.8409034e-06 -1.6409985e-06 7.283372e-07 -0.0065304024 0 15079800 -0.0065304037 -0.0065304037 -8.9140818e-07 -1.7864689e-06 -1.5925167e-06 7.04761e-07 -0.0065304037 0 15079900 -0.0065304049 -0.0065304049 -8.6583943e-07 -1.7336456e-06 -1.5454729e-06 6.8160019e-07 -0.0065304049 0 15080000 -0.0065304061 -0.0065304061 -8.4111521e-07 -1.6823836e-06 -1.4998223e-06 6.5886027e-07 -0.0065304061 0 15080100 -0.0065304073 -0.0065304073 -8.1720353e-07 -1.6326344e-06 -1.4555215e-06 6.3654541e-07 -0.0065304073 0 15080200 -0.0065304085 -0.0065304085 -7.940738e-07 -1.5843513e-06 -1.4125286e-06 6.1465849e-07 -0.0065304085 0 15080300 -0.0065304096 -0.0065304096 -7.7169676e-07 -1.5374887e-06 -1.3708029e-06 5.9320131e-07 -0.0065304096 0 15080400 -0.0065304108 -0.0065304108 -7.5004438e-07 -1.4920028e-06 -1.330305e-06 5.7217462e-07 -0.0065304108 0 15080500 -0.0065304119 -0.0065304119 -7.2908985e-07 -1.447851e-06 -1.2909968e-06 5.5157822e-07 -0.0065304119 0 15080600 -0.006530413 -0.006530413 -7.0880751e-07 -1.4049921e-06 -1.2528415e-06 5.314111e-07 -0.006530413 0 15080700 -0.006530414 -0.006530414 -6.8917274e-07 -1.3633864e-06 -1.2158034e-06 5.1167149e-07 -0.006530414 0 15080800 -0.0065304151 -0.0065304151 -6.7016199e-07 -1.322995e-06 -1.1798479e-06 4.9235693e-07 -0.0065304151 0 15080900 -0.0065304161 -0.0065304161 -6.5175266e-07 -1.2837808e-06 -1.1449416e-06 4.7346436e-07 -0.0065304161 0 15081000 -0.0065304171 -0.0065304171 -6.3392308e-07 -1.2457074e-06 -1.1110521e-06 4.5499017e-07 -0.0065304171 0 15081100 -0.0065304181 -0.0065304181 -6.1665251e-07 -1.2087397e-06 -1.078148e-06 4.3693026e-07 -0.0065304181 0 15081200 -0.0065304191 -0.0065304191 -5.99921e-07 -1.172844e-06 -1.0461991e-06 4.1928013e-07 -0.0065304191 0 15081300 -0.0065304201 -0.0065304201 -5.8370945e-07 -1.1379872e-06 -1.015176e-06 4.0203487e-07 -0.0065304201 0 15081400 -0.0065304211 -0.0065304211 -5.679995e-07 -1.1041376e-06 -9.8505015e-07 3.8518924e-07 -0.0065304211 0 15081500 -0.006530422 -0.006530422 -5.5277355e-07 -1.0712643e-06 -9.5579408e-07 3.687377e-07 -0.006530422 0 15081600 -0.006530423 -0.006530423 -5.380147e-07 -1.0393374e-06 -9.2738112e-07 3.5267448e-07 -0.006530423 0 15081700 -0.0065304239 -0.0065304239 -5.2370669e-07 -1.0083282e-06 -8.9978545e-07 3.3699358e-07 -0.0065304239 0 15081800 -0.0065304248 -0.0065304248 -5.0983392e-07 -9.7820851e-07 -8.729821e-07 3.2168886e-07 -0.0065304248 0 15081900 -0.0065304257 -0.0065304257 -4.9638139e-07 -9.4895128e-07 -8.4694683e-07 3.0675395e-07 -0.0065304257 0 15082000 -0.0065304266 -0.0065304266 -4.833347e-07 -9.2053028e-07 -8.2165624e-07 2.9218241e-07 -0.0065304266 0 15082100 -0.0065304275 -0.0065304275 -4.7067999e-07 -8.9292006e-07 -7.9708762e-07 2.779677e-07 -0.0065304275 0 15082200 -0.0065304284 -0.0065304284 -4.5840394e-07 -8.66096e-07 -7.7321901e-07 2.6410318e-07 -0.0065304284 0 15082300 -0.0065304293 -0.0065304293 -4.4649374e-07 -8.4003425e-07 -7.5002912e-07 2.5058215e-07 -0.0065304293 0 15082400 -0.0065304302 -0.0065304302 -4.3493706e-07 -8.1471172e-07 -7.2749736e-07 2.373979e-07 -0.0065304302 0 15082500 -0.006530431 -0.006530431 -4.2372204e-07 -7.9010604e-07 -7.0560378e-07 2.2454369e-07 -0.006530431 0 15082600 -0.0065304319 -0.0065304319 -4.1283726e-07 -7.6619551e-07 -6.8432903e-07 2.1201277e-07 -0.0065304319 0 15082700 -0.0065304327 -0.0065304327 -4.0227174e-07 -7.429592e-07 -6.6365443e-07 1.997984e-07 -0.0065304327 0 15082800 -0.0065304336 -0.0065304336 -3.920149e-07 -7.2037673e-07 -6.4356183e-07 1.8789385e-07 -0.0065304336 0 15082900 -0.0065304344 -0.0065304344 -3.8205656e-07 -6.9842844e-07 -6.2403369e-07 1.7629245e-07 -0.0065304344 0 15083000 -0.0065304352 -0.0065304352 -3.723869e-07 -6.7709526e-07 -6.0505301e-07 1.6498757e-07 -0.0065304352 0 15083100 -0.0065304361 -0.0065304361 -3.6299647e-07 -6.563587e-07 -5.8660333e-07 1.539726e-07 -0.0065304361 0 15083200 -0.0065304369 -0.0065304369 -3.5387618e-07 -6.3620089e-07 -5.686687e-07 1.4324104e-07 -0.0065304369 0 15083300 -0.0065304377 -0.0065304377 -3.4501723e-07 -6.1660447e-07 -5.5123366e-07 1.3278642e-07 -0.0065304377 0 15083400 -0.0065304385 -0.0065304385 -3.3641118e-07 -5.9755267e-07 -5.3428326e-07 1.2260238e-07 -0.0065304385 0 15083500 -0.0065304393 -0.0065304393 -3.2804987e-07 -5.7902921e-07 -5.1780301e-07 1.126826e-07 -0.0065304393 0 15083600 -0.0065304401 -0.0065304401 -3.1992545e-07 -5.6101834e-07 -5.0177888e-07 1.0302087e-07 -0.0065304401 0 15083700 -0.0065304409 -0.0065304409 -3.1203032e-07 -5.435048e-07 -4.8619725e-07 9.3611083e-08 -0.0065304409 0 15083800 -0.0065304417 -0.0065304417 -3.0435719e-07 -5.2647379e-07 -4.7104496e-07 8.4447196e-08 -0.0065304417 0 15083900 -0.0065304425 -0.0065304425 -2.9689898e-07 -5.0991098e-07 -4.5630924e-07 7.5523281e-08 -0.0065304425 0 15084000 -0.0065304432 -0.0065304432 -2.8964891e-07 -4.938025e-07 -4.4197774e-07 6.6833499e-08 -0.0065304432 0 15084100 -0.006530444 -0.006530444 -2.8260041e-07 -4.7813489e-07 -4.2803848e-07 5.8372131e-08 -0.006530444 0 15084200 -0.0065304448 -0.0065304448 -2.7574714e-07 -4.6289513e-07 -4.1447984e-07 5.0133548e-08 -0.0065304448 0 15084300 -0.0065304456 -0.0065304456 -2.6908299e-07 -4.4807059e-07 -4.0129061e-07 4.2112224e-08 -0.0065304456 0 15084400 -0.0065304463 -0.0065304463 -2.6260204e-07 -4.3364902e-07 -3.8845986e-07 3.4302758e-08 -0.0065304463 0 15084500 -0.0065304471 -0.0065304471 -2.5629861e-07 -4.1961859e-07 -3.7597706e-07 2.6699816e-08 -0.0065304471 0 15084600 -0.0065304478 -0.0065304478 -2.5016719e-07 -4.0596781e-07 -3.6383198e-07 1.9298202e-08 -0.0065304478 0 15084700 -0.0065304486 -0.0065304486 -2.4420246e-07 -3.9268552e-07 -3.520147e-07 1.209285e-08 -0.0065304486 0 15084800 -0.0065304493 -0.0065304493 -2.3839929e-07 -3.7976097e-07 -3.4051563e-07 5.0787341e-09 -0.0065304493 0 15084900 -0.0065304501 -0.0065304501 -2.3275271e-07 -3.6718368e-07 -3.2932546e-07 -1.7489928e-09 -0.0065304501 0 15085000 -0.0065304508 -0.0065304508 -2.2725795e-07 -3.5494354e-07 -3.1843519e-07 -8.3951275e-09 -0.0065304508 0 15085100 -0.0065304516 -0.0065304516 -2.2191036e-07 -3.4303071e-07 -3.0783605e-07 -1.4864326e-08 -0.0065304516 0 15085200 -0.0065304523 -0.0065304523 -2.1670548e-07 -3.3143569e-07 -2.9751959e-07 -2.1161157e-08 -0.0065304523 0 15085300 -0.0065304531 -0.0065304531 -2.1163898e-07 -3.2014926e-07 -2.8747761e-07 -2.7290075e-08 -0.0065304531 0 15085400 -0.0065304538 -0.0065304538 -2.0670667e-07 -3.0916246e-07 -2.7770213e-07 -3.3255413e-08 -0.0065304538 0 15085500 -0.0065304545 -0.0065304545 -2.0190454e-07 -2.9846667e-07 -2.6818549e-07 -3.9061473e-08 -0.0065304545 0 15085600 -0.0065304552 -0.0065304552 -1.9722865e-07 -2.8805344e-07 -2.5892015e-07 -4.4712359e-08 -0.0065304552 0 15085700 -0.006530456 -0.006530456 -1.9267524e-07 -2.7791466e-07 -2.4989892e-07 -5.0212155e-08 -0.006530456 0 15085800 -0.0065304567 -0.0065304567 -1.8824067e-07 -2.6804243e-07 -2.4111476e-07 -5.5564808e-08 -0.0065304567 0 15085900 -0.0065304574 -0.0065304574 -1.8392137e-07 -2.584291e-07 -2.3256085e-07 -6.0774171e-08 -0.0065304574 0 15086000 -0.0065304581 -0.0065304581 -1.7971396e-07 -2.4906725e-07 -2.2423062e-07 -6.5844019e-08 -0.0065304581 0 15086100 -0.0065304588 -0.0065304588 -1.7561512e-07 -2.3994971e-07 -2.1611766e-07 -7.0778003e-08 -0.0065304588 0 15086200 -0.0065304596 -0.0065304596 -1.7162165e-07 -2.3106948e-07 -2.0821576e-07 -7.5579719e-08 -0.0065304596 0 15086300 -0.0065304603 -0.0065304603 -1.6773046e-07 -2.2241982e-07 -2.0051891e-07 -8.0252656e-08 -0.0065304603 0 15086400 -0.006530461 -0.006530461 -1.6393856e-07 -2.1399418e-07 -1.930213e-07 -8.4800203e-08 -0.006530461 0 15086500 -0.0065304617 -0.0065304617 -1.6024305e-07 -2.057862e-07 -1.8571726e-07 -8.92257e-08 -0.0065304617 0 15086600 -0.0065304624 -0.0065304624 -1.5664112e-07 -1.9778971e-07 -1.7860131e-07 -9.3532341e-08 -0.0065304624 0 15086700 -0.0065304631 -0.0065304631 -1.5313006e-07 -1.8999875e-07 -1.7166814e-07 -9.7723301e-08 -0.0065304631 0 15086800 -0.0065304638 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15088600 -0.0065304761 -0.0065304761 -1.0063874e-07 -7.4259244e-08 -6.8653001e-08 -1.5900398e-07 -0.0065304761 0 15088700 -0.0065304767 -0.0065304767 -9.8489394e-08 -6.9565286e-08 -6.4474064e-08 -1.6142883e-07 -0.0065304767 0 15088800 -0.0065304774 -0.0065304774 -9.6390049e-08 -6.4985581e-08 -6.039673e-08 -1.6378784e-07 -0.0065304774 0 15088900 -0.0065304781 -0.0065304781 -9.4339341e-08 -6.0517047e-08 -5.6418264e-08 -1.6608271e-07 -0.0065304781 0 15089000 -0.0065304787 -0.0065304787 -9.2335974e-08 -5.615672e-08 -5.253604e-08 -1.6831516e-07 -0.0065304787 0 15089093 -0.0065304793 -0.0065304793 -9.0514187e-08 -5.2196164e-08 -4.9009657e-08 -1.7033674e-07 -0.0065304793 0 Loop time of 43.9187 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653039285025 -0.00653047932911 -0.00653047933571 Force two-norm initial, final = 1.4116e-05 2.56845e-06 Force max component initial, final = 1.32928e-05 4.43321e-07 Final line search alpha, max atom move = 1 4.43321e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.703 | 39.703 | 39.703 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83558 | 0.83558 | 0.83558 | 0.0 | 1.90 Output | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.03 Modify | 0.04753 | 0.04753 | 0.04753 | 0.0 | 0.11 Other | | 3.321 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15089093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15089093 -0.006531877 -0.006531877 -0.0021310935 0.00086024552 -2.7087645e-05 -0.0072264385 -0.006531877 0 15089100 -0.0065318787 -0.0065318787 -0.00078603929 0.00098597174 0.0003973833 -0.0037414729 -0.0065318787 0 15089200 -0.0065318817 -0.0065318817 -1.7818392e-06 -1.9571416e-06 -3.4470194e-06 5.8643479e-08 -0.0065318817 0 15089300 -0.006531884 -0.006531884 -1.7265739e-06 -3.2945111e-06 -3.1475039e-06 1.2622931e-06 -0.006531884 0 15089400 -0.0065318861 -0.0065318861 -1.6771185e-06 -3.2103437e-06 -3.0626955e-06 1.2416838e-06 -0.0065318861 0 15089500 -0.0065318882 -0.0065318882 -1.6293751e-06 -3.1261128e-06 -2.9822422e-06 1.2202297e-06 -0.0065318882 0 15089600 -0.0065318902 -0.0065318902 -1.5832727e-06 -3.0442527e-06 -2.9040701e-06 1.1985048e-06 -0.0065318902 0 15089700 -0.0065318921 -0.0065318921 -1.5387446e-06 -2.9646993e-06 -2.8281054e-06 1.1765708e-06 -0.0065318921 0 15089800 -0.0065318939 -0.0065318939 -1.4957276e-06 -2.8873843e-06 -2.7542826e-06 1.154484e-06 -0.0065318939 0 15089900 -0.0065318957 -0.0065318957 -1.4541613e-06 -2.8122417e-06 -2.6825381e-06 1.1322958e-06 -0.0065318957 0 15090000 -0.0065318974 -0.0065318974 -1.4139882e-06 -2.7392073e-06 -2.6128103e-06 1.1100531e-06 -0.0065318974 0 15090100 -0.0065318991 -0.0065318991 -1.3751532e-06 -2.6682188e-06 -2.5450395e-06 1.0877986e-06 -0.0065318991 0 15090200 -0.0065319007 -0.0065319007 -1.3376042e-06 -2.599216e-06 -2.4791678e-06 1.0655712e-06 -0.0065319007 0 15090300 -0.0065319022 -0.0065319022 -1.301291e-06 -2.5321403e-06 -2.415139e-06 1.0434063e-06 -0.0065319022 0 15090400 -0.0065319037 -0.0065319037 -1.266166e-06 -2.466935e-06 -2.3528988e-06 1.0213357e-06 -0.0065319037 0 15090500 -0.0065319052 -0.0065319052 -1.2321836e-06 -2.403545e-06 -2.2923943e-06 9.9938838e-07 -0.0065319052 0 15090600 -0.0065319066 -0.0065319066 -1.1993004e-06 -2.3419171e-06 -2.2335744e-06 9.775904e-07 -0.0065319066 0 15090700 -0.0065319079 -0.0065319079 -1.1674745e-06 -2.2819994e-06 -2.1763894e-06 9.5596516e-07 -0.0065319079 0 15090800 -0.0065319092 -0.0065319092 -1.1366664e-06 -2.2237417e-06 -2.1207912e-06 9.3453368e-07 -0.0065319092 0 15090900 -0.0065319105 -0.0065319105 -1.106838e-06 -2.1670953e-06 -2.0667332e-06 9.1331465e-07 -0.0065319105 0 15091000 -0.0065319118 -0.0065319118 -1.0779528e-06 -2.1120131e-06 -2.01417e-06 8.9232478e-07 -0.0065319118 0 15091100 -0.006531913 -0.006531913 -1.0499761e-06 -2.0584492e-06 -1.9630579e-06 8.7157878e-07 -0.006531913 0 15091200 -0.0065319141 -0.0065319141 -1.0228746e-06 -2.0063592e-06 -1.9133542e-06 8.5108963e-07 -0.0065319141 0 15091300 -0.0065319153 -0.0065319153 -9.9661634e-07 -1.9557e-06 -1.8650177e-06 8.3086867e-07 -0.0065319153 0 15091400 -0.0065319164 -0.0065319164 -9.7117078e-07 -1.9064298e-06 -1.8180083e-06 8.1092575e-07 -0.0065319164 0 15091500 -0.0065319175 -0.0065319175 -9.4650865e-07 -1.8585081e-06 -1.7722872e-06 7.912693e-07 -0.0065319175 0 15091600 -0.0065319186 -0.0065319186 -9.226019e-07 -1.8118954e-06 -1.7278168e-06 7.7190653e-07 -0.0065319186 0 15091700 -0.0065319196 -0.0065319196 -8.9942363e-07 -1.7665538e-06 -1.6845605e-06 7.5284342e-07 -0.0065319196 0 15091800 -0.0065319206 -0.0065319206 -8.7694804e-07 -1.7224462e-06 -1.6424829e-06 7.3408494e-07 -0.0065319206 0 15091900 -0.0065319216 -0.0065319216 -8.5515042e-07 -1.6795366e-06 -1.6015497e-06 7.1563503e-07 -0.0065319216 0 15092000 -0.0065319226 -0.0065319226 -8.3400702e-07 -1.6377903e-06 -1.5617275e-06 6.9749672e-07 -0.0065319226 0 15092100 -0.0065319235 -0.0065319235 -8.1349509e-07 -1.5971735e-06 -1.522984e-06 6.7967227e-07 -0.0065319235 0 15092200 -0.0065319244 -0.0065319244 -7.9359274e-07 -1.5576534e-06 -1.4852879e-06 6.6216313e-07 -0.0065319244 0 15092300 -0.0065319254 -0.0065319254 -7.74279e-07 -1.5191983e-06 -1.4486088e-06 6.4497008e-07 -0.0065319254 0 15092400 -0.0065319262 -0.0065319262 -7.5553369e-07 -1.4817772e-06 -1.4129171e-06 6.2809331e-07 -0.0065319262 0 15092500 -0.0065319271 -0.0065319271 -7.3733746e-07 -1.4453604e-06 -1.3781843e-06 6.1153237e-07 -0.0065319271 0 15092600 -0.006531928 -0.006531928 -7.1967168e-07 -1.4099188e-06 -1.3443826e-06 5.9528636e-07 -0.006531928 0 15092700 -0.0065319288 -0.0065319288 -7.0251846e-07 -1.3754242e-06 -1.3114851e-06 5.7935389e-07 -0.0065319288 0 15092800 -0.0065319297 -0.0065319297 -6.8586062e-07 -1.3418493e-06 -1.2794657e-06 5.6373312e-07 -0.0065319297 0 15092900 -0.0065319305 -0.0065319305 -6.6968161e-07 -1.3091677e-06 -1.248299e-06 5.4842185e-07 -0.0065319305 0 15093000 -0.0065319313 -0.0065319313 -6.5396551e-07 -1.2773536e-06 -1.2179605e-06 5.3341756e-07 -0.0065319313 0 15093100 -0.0065319321 -0.0065319321 -6.3869701e-07 -1.2463821e-06 -1.1884263e-06 5.1871739e-07 -0.0065319321 0 15093200 -0.0065319328 -0.0065319328 -6.238614e-07 -1.216229e-06 -1.1596734e-06 5.0431821e-07 -0.0065319328 0 15093300 -0.0065319336 -0.0065319336 -6.0944449e-07 -1.1868709e-06 -1.1316792e-06 4.9021669e-07 -0.0065319336 0 15093400 -0.0065319343 -0.0065319343 -5.9543263e-07 -1.158285e-06 -1.1044221e-06 4.7640921e-07 -0.0065319343 0 15093500 -0.0065319351 -0.0065319351 -5.8181269e-07 -1.1304492e-06 -1.0778809e-06 4.6289202e-07 -0.0065319351 0 15093600 -0.0065319358 -0.0065319358 -5.6857199e-07 -1.103342e-06 -1.0520351e-06 4.496612e-07 -0.0065319358 0 15093700 -0.0065319365 -0.0065319365 -5.5569835e-07 -1.0769428e-06 -1.026865e-06 4.3671268e-07 -0.0065319365 0 15093800 -0.0065319373 -0.0065319373 -5.4318001e-07 -1.0512312e-06 -1.0023511e-06 4.2404224e-07 -0.0065319373 0 15093900 -0.006531938 -0.006531938 -5.3100565e-07 -1.0261878e-06 -9.7847478e-07 4.1164561e-07 -0.006531938 0 15094000 -0.0065319387 -0.0065319387 -5.1916435e-07 -1.0017935e-06 -9.5521794e-07 3.9951837e-07 -0.0065319387 0 15094100 -0.0065319393 -0.0065319393 -5.0764558e-07 -9.7802991e-07 -9.3256295e-07 3.8765611e-07 -0.0065319393 0 15094200 -0.00653194 -0.00653194 -4.9643921e-07 -9.5487919e-07 -9.1049275e-07 3.760543e-07 -0.00653194 0 15094300 -0.0065319407 -0.0065319407 -4.8553544e-07 -9.3232395e-07 -8.8899073e-07 3.6470836e-07 -0.0065319407 0 15094400 -0.0065319413 -0.0065319413 -4.7492483e-07 -9.1034739e-07 -8.6804085e-07 3.5361375e-07 -0.0065319413 0 15094500 -0.006531942 -0.006531942 -4.6459826e-07 -8.8893314e-07 -8.4762748e-07 3.4276583e-07 -0.006531942 0 15094600 -0.0065319426 -0.0065319426 -4.5454696e-07 -8.6806538e-07 -8.277355e-07 3.3216002e-07 -0.0065319426 0 15094700 -0.0065319433 -0.0065319433 -4.4476242e-07 -8.4772872e-07 -8.0835022e-07 3.2179167e-07 -0.0065319433 0 15094800 -0.0065319439 -0.0065319439 -4.3523647e-07 -8.2790823e-07 -7.8945739e-07 3.1165622e-07 -0.0065319439 0 15094900 -0.0065319446 -0.0065319446 -4.259612e-07 -8.0858945e-07 -7.7104319e-07 3.0174905e-07 -0.0065319446 0 15095000 -0.0065319452 -0.0065319452 -4.1692896e-07 -7.897583e-07 -7.5309417e-07 2.9206559e-07 -0.0065319452 0 15095100 -0.0065319458 -0.0065319458 -4.081324e-07 -7.7140117e-07 -7.3559735e-07 2.8260131e-07 -0.0065319458 0 15095200 -0.0065319464 -0.0065319464 -3.9956438e-07 -7.5350479e-07 -7.1854005e-07 2.7335171e-07 -0.0065319464 0 15095300 -0.006531947 -0.006531947 -3.9121801e-07 -7.3605634e-07 -7.0191002e-07 2.6431232e-07 -0.006531947 0 15095400 -0.0065319476 -0.0065319476 -3.8308666e-07 -7.1904335e-07 -6.8569536e-07 2.5547872e-07 -0.0065319476 0 15095500 -0.0065319482 -0.0065319482 -3.751639e-07 -7.0245371e-07 -6.6988452e-07 2.4684654e-07 -0.0065319482 0 15095600 -0.0065319488 -0.0065319488 -3.6744352e-07 -6.862757e-07 -6.5446631e-07 2.3841145e-07 -0.0065319488 0 15095700 -0.0065319494 -0.0065319494 -3.599195e-07 -6.704979e-07 -6.3942981e-07 2.301692e-07 -0.0065319494 0 15095800 -0.00653195 -0.00653195 -3.5258606e-07 -6.5510925e-07 -6.2476449e-07 2.2211555e-07 -0.00653195 0 15095900 -0.0065319505 -0.0065319505 -3.4543758e-07 -6.4009903e-07 -6.1046008e-07 2.1424635e-07 -0.0065319505 0 15096000 -0.0065319511 -0.0065319511 -3.3846864e-07 -6.2545681e-07 -5.9650665e-07 2.0655753e-07 -0.0065319511 0 15096100 -0.0065319517 -0.0065319517 -3.3167398e-07 -6.1117245e-07 -5.8289453e-07 1.9904505e-07 -0.0065319517 0 15096200 -0.0065319523 -0.0065319523 -3.2504853e-07 -5.9723618e-07 -5.6961436e-07 1.9170495e-07 -0.0065319523 0 15096300 -0.0065319528 -0.0065319528 -3.1858737e-07 -5.8363842e-07 -5.5665702e-07 1.8453334e-07 -0.0065319528 0 15096400 -0.0065319534 -0.0065319534 -3.1228575e-07 -5.7036993e-07 -5.4401371e-07 1.7752637e-07 -0.0065319534 0 15096500 -0.0065319539 -0.0065319539 -3.0613909e-07 -5.5742174e-07 -5.3167582e-07 1.706803e-07 -0.0065319539 0 15096600 -0.0065319545 -0.0065319545 -3.0014292e-07 -5.4478512e-07 -5.1963506e-07 1.6399141e-07 -0.0065319545 0 15096700 -0.006531955 -0.006531955 -2.9429295e-07 -5.3245159e-07 -5.0788333e-07 1.5745608e-07 -0.006531955 0 15096800 -0.0065319556 -0.0065319556 -2.8858498e-07 -5.2041294e-07 -4.9641278e-07 1.5107078e-07 -0.0065319556 0 15096900 -0.0065319561 -0.0065319561 -2.8301501e-07 -5.0866118e-07 -4.852158e-07 1.4483197e-07 -0.0065319561 0 15097000 -0.0065319567 -0.0065319567 -2.7757911e-07 -4.9718859e-07 -4.7428501e-07 1.3873627e-07 -0.0065319567 0 15097100 -0.0065319572 -0.0065319572 -2.722735e-07 -4.8598761e-07 -4.6361321e-07 1.3278032e-07 -0.0065319572 0 15097200 -0.0065319577 -0.0065319577 -2.6709453e-07 -4.7505096e-07 -4.5319343e-07 1.2696081e-07 -0.0065319577 0 15097300 -0.0065319582 -0.0065319582 -2.6203862e-07 -4.6437152e-07 -4.430189e-07 1.2127457e-07 -0.0065319582 0 15097400 -0.0065319588 -0.0065319588 -2.5710235e-07 -4.539424e-07 -4.3308306e-07 1.1571842e-07 -0.0065319588 0 15097500 -0.0065319593 -0.0065319593 -2.5228239e-07 -4.4375694e-07 -4.2337951e-07 1.1028929e-07 -0.0065319593 0 15097600 -0.0065319598 -0.0065319598 -2.4757551e-07 -4.3380862e-07 -4.1390206e-07 1.0498415e-07 -0.0065319598 0 15097700 -0.0065319603 -0.0065319603 -2.4297858e-07 -4.2409113e-07 -4.0464469e-07 9.9800079e-08 -0.0065319603 0 15097800 -0.0065319608 -0.0065319608 -2.3848857e-07 -4.1459833e-07 -3.9560154e-07 9.4734162e-08 -0.0065319608 0 15097900 -0.0065319614 -0.0065319614 -2.3410255e-07 -4.053243e-07 -3.8676695e-07 8.9783607e-08 -0.0065319614 0 15098000 -0.0065319619 -0.0065319619 -2.2981767e-07 -3.9626325e-07 -3.7813539e-07 8.4945637e-08 -0.0065319619 0 15098100 -0.0065319624 -0.0065319624 -2.2563116e-07 -3.8740953e-07 -3.6970151e-07 8.0217567e-08 -0.0065319624 0 15098200 -0.0065319629 -0.0065319629 -2.2154036e-07 -3.7875772e-07 -3.614601e-07 7.5596755e-08 -0.0065319629 0 15098300 -0.0065319634 -0.0065319634 -2.1754267e-07 -3.7030252e-07 -3.5340611e-07 7.1080632e-08 -0.0065319634 0 15098400 -0.0065319639 -0.0065319639 -2.1363557e-07 -3.6203876e-07 -3.4553463e-07 6.6666689e-08 -0.0065319639 0 15098500 -0.0065319644 -0.0065319644 -2.0981662e-07 -3.5396145e-07 -3.3784088e-07 6.235247e-08 -0.0065319644 0 15098600 -0.0065319649 -0.0065319649 -2.0608347e-07 -3.4606574e-07 -3.3032024e-07 5.8135565e-08 -0.0065319649 0 15098700 -0.0065319654 -0.0065319654 -2.0243381e-07 -3.3834689e-07 -3.229682e-07 5.4013652e-08 -0.0065319654 0 15098800 -0.0065319659 -0.0065319659 -1.9886543e-07 -3.3080035e-07 -3.1578039e-07 4.9984443e-08 -0.0065319659 0 15098900 -0.0065319664 -0.0065319664 -1.9537616e-07 -3.2342163e-07 -3.0875255e-07 4.60457e-08 -0.0065319664 0 15099000 -0.0065319669 -0.0065319669 -1.9196391e-07 -3.1620641e-07 -3.0188057e-07 4.2195254e-08 -0.0065319669 0 15099093 -0.0065319673 -0.0065319673 -1.8885785e-07 -3.096393e-07 -2.9562596e-07 3.8691718e-08 -0.0065319673 0 Loop time of 43.9882 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653187703056 -0.00653196729803 -0.00653196730289 Force two-norm initial, final = 1.9901e-05 2.20455e-06 Force max component initial, final = 1.91525e-05 3.84617e-07 Final line search alpha, max atom move = 1 3.84617e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.684 | 39.684 | 39.684 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0152 | 1.0152 | 1.0152 | 0.0 | 2.31 Output | 0.0033703 | 0.0033703 | 0.0033703 | 0.0 | 0.01 Modify | 0.06388 | 0.06388 | 0.06388 | 0.0 | 0.15 Other | | 3.222 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15099093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15099093 -0.0065339793 -0.0065339793 -0.0030504672 0.001324961 -0.00022149784 -0.010254865 -0.0065339793 0 15099100 -0.0065339827 -0.0065339827 -0.0011252659 0.0014812062 0.0004527782 -0.0053097822 -0.0065339827 0 15099200 -0.0065339878 -0.0065339878 -2.4964838e-06 -1.936871e-06 -5.0931922e-06 -4.5938808e-07 -0.0065339878 0 15099300 -0.0065339914 -0.0065339914 -2.4213067e-06 -4.1600414e-06 -4.4067154e-06 1.3028366e-06 -0.0065339914 0 15099400 -0.0065339949 -0.0065339949 -2.3539109e-06 -4.0640371e-06 -4.2969168e-06 1.2992211e-06 -0.0065339949 0 15099500 -0.0065339982 -0.0065339982 -2.2888539e-06 -3.9663321e-06 -4.193585e-06 1.2933555e-06 -0.0065339982 0 15099600 -0.0065340014 -0.0065340014 -2.2260365e-06 -3.8712245e-06 -4.0930159e-06 1.2861308e-06 -0.0065340014 0 15099700 -0.0065340045 -0.0065340045 -2.1653667e-06 -3.7786521e-06 -3.9951218e-06 1.2776738e-06 -0.0065340045 0 15099800 -0.0065340074 -0.0065340074 -2.1067567e-06 -3.6885439e-06 -3.899828e-06 1.2681019e-06 -0.0065340074 0 15099900 -0.0065340102 -0.0065340102 -2.0501229e-06 -3.6008308e-06 -3.8070622e-06 1.2575243e-06 -0.0065340102 0 15100000 -0.0065340129 -0.0065340129 -1.9953858e-06 -3.5154457e-06 -3.7167539e-06 1.2460423e-06 -0.0065340129 0 15100100 -0.0065340155 -0.0065340155 -1.9424694e-06 -3.4323235e-06 -3.6288348e-06 1.23375e-06 -0.0065340155 0 15100200 -0.006534018 -0.006534018 -1.8913017e-06 -3.351401e-06 -3.5432384e-06 1.2207344e-06 -0.006534018 0 15100300 -0.0065340204 -0.0065340204 -1.8418134e-06 -3.2726167e-06 -3.4599002e-06 1.2070765e-06 -0.0065340204 0 15100400 -0.0065340227 -0.0065340227 -1.7939391e-06 -3.1959109e-06 -3.3787576e-06 1.1928511e-06 -0.0065340227 0 15100500 -0.0065340249 -0.0065340249 -1.7476159e-06 -3.1212258e-06 -3.2997495e-06 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-0.006534098 -0.006534098 -3.3044128e-07 -5.9673221e-07 -6.2893967e-07 2.3434804e-07 -0.006534098 0 15108700 -0.0065340985 -0.0065340985 -3.2518385e-07 -5.8653566e-07 -6.1816474e-07 2.2914887e-07 -0.0065340985 0 15108800 -0.0065340989 -0.0065340989 -3.2003874e-07 -5.7655341e-07 -6.0761664e-07 2.2405384e-07 -0.0065340989 0 15108900 -0.0065340993 -0.0065340993 -3.1500305e-07 -5.6678014e-07 -5.9728971e-07 2.1906071e-07 -0.0065340993 0 15109000 -0.0065340998 -0.0065340998 -3.1007394e-07 -5.5721065e-07 -5.8717849e-07 2.1416733e-07 -0.0065340998 0 15109093 -0.0065341002 -0.0065341002 -3.0558313e-07 -5.4848953e-07 -5.7796397e-07 2.097041e-07 -0.0065341002 0 Loop time of 43.7612 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653397929149 -0.00653410014744 -0.0065341001517 Force two-norm initial, final = 2.81098e-05 2.06283e-06 Force max component initial, final = 2.71739e-05 3.23001e-07 Final line search alpha, max atom move = 1 3.23001e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.473 | 39.473 | 39.473 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0529 | 1.0529 | 1.0529 | 0.0 | 2.41 Output | 0.003437 | 0.003437 | 0.003437 | 0.0 | 0.01 Modify | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.07 Other | | 3.2 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15109093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15109093 -0.0065368149 -0.0065368149 -0.0040848923 0.0013396321 -0.00041386976 -0.013180439 -0.0065368149 0 15109100 -0.0065368203 -0.0065368203 -0.0015062334 0.0017248619 0.0005535777 -0.0067971397 -0.0065368203 0 15109200 -0.0065368285 -0.0065368285 -3.2121213e-06 -1.9444933e-06 -6.3726809e-06 -1.3191897e-06 -0.0065368285 0 15109300 -0.0065368341 -0.0065368341 -3.1179268e-06 -4.6540467e-06 -5.6792989e-06 9.7956515e-07 -0.0065368341 0 15109400 -0.0065368395 -0.0065368395 -3.0331575e-06 -4.5544111e-06 -5.547931e-06 1.0028695e-06 -0.0065368395 0 15109500 -0.0065368447 -0.0065368447 -2.9513317e-06 -4.4522679e-06 -5.4239407e-06 1.0222134e-06 -0.0065368447 0 15109600 -0.0065368497 -0.0065368497 -2.8723236e-06 -4.3527089e-06 -5.3030729e-06 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max component initial, final = 3.49172e-05 4.27339e-07 Final line search alpha, max atom move = 1 4.27339e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.125 | 1.125 | 1.125 | 0.0 | 2.56 Output | 0.02376 | 0.02376 | 0.02376 | 0.0 | 0.05 Modify | 0.051645 | 0.051645 | 0.051645 | 0.0 | 0.12 Other | | 3.249 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15119093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15119093 -0.0065399113 -0.0065399113 -0.0043532894 0.0017032062 -0.00025069685 -0.014512377 -0.0065399113 0 15119100 -0.006539918 -0.006539918 -0.0016051845 0.0020088881 0.00069796645 -0.0075224079 -0.006539918 0 15119200 -0.006539929 -0.006539929 -3.7630578e-06 -1.4461376e-06 -7.5615601e-06 -2.2814757e-06 -0.006539929 0 15119300 -0.0065399368 -0.0065399368 -3.6547362e-06 -4.5651494e-06 -6.7690997e-06 3.7004066e-07 -0.0065399368 0 15119400 -0.0065399444 -0.0065399444 -3.5566444e-06 -4.4728394e-06 -6.6207521e-06 4.2365829e-07 -0.0065399444 0 15119500 -0.0065399516 -0.0065399516 -3.4619805e-06 -4.3770187e-06 -6.4806166e-06 4.7169382e-07 -0.0065399516 0 15119600 -0.0065399586 -0.0065399586 -3.3705962e-06 -4.2835584e-06 -6.3438429e-06 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max component initial, final = 3.84325e-05 6.10354e-07 Final line search alpha, max atom move = 1 6.10354e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.876 | 39.876 | 39.876 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0401 | 1.0401 | 1.0401 | 0.0 | 2.36 Output | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.05 Modify | 0.084208 | 0.084208 | 0.084208 | 0.0 | 0.19 Other | | 2.964 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15129093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15129093 -0.0065433464 -0.0065433464 -0.0046937788 0.0021659945 -0.00020572275 -0.016041608 -0.0065433464 0 15129100 -0.0065433548 -0.0065433548 -0.0017303415 0.0023775573 0.00078093744 -0.0083495192 -0.0065433548 0 15129200 -0.0065433689 -0.0065433689 -4.1872258e-06 -1.7993312e-07 -8.8455121e-06 -3.5362321e-06 -0.0065433689 0 15129300 -0.0065433791 -0.0065433791 -4.0687619e-06 -3.9604777e-06 -7.7689274e-06 -4.7688074e-07 -0.0065433791 0 15129400 -0.006543389 -0.006543389 -3.961058e-06 -3.8853855e-06 -7.6065113e-06 -3.9127709e-07 -0.006543389 0 15129500 -0.0065433985 -0.0065433985 -3.8571296e-06 -3.8049921e-06 -7.4535978e-06 -3.1279883e-07 -0.0065433985 0 15129600 -0.0065434076 -0.0065434076 -3.7568124e-06 -3.7265646e-06 -7.304178e-06 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Final line search alpha, max atom move = 1 7.88832e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.774 | 39.774 | 39.774 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1238 | 1.1238 | 1.1238 | 0.0 | 2.56 Output | 0.019667 | 0.019667 | 0.019667 | 0.0 | 0.04 Modify | 0.051536 | 0.051536 | 0.051536 | 0.0 | 0.12 Other | | 2.864 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15139093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15139093 -0.0065471991 -0.0065471991 -0.005035256 0.0018712219 0.00019263586 -0.017169626 -0.0065471991 0 15139100 -0.0065472088 -0.0065472088 -0.0018546564 0.0022633214 0.0011153697 -0.0089426604 -0.0065472088 0 15139200 -0.0065472258 -0.0065472258 -4.4561941e-06 4.7453588e-07 -9.0245146e-06 -4.8186037e-06 -0.0065472258 0 15139300 -0.0065472385 -0.0065472385 -4.3322459e-06 -2.9223068e-06 -8.6151092e-06 -1.4593218e-06 -0.0065472385 0 15139400 -0.0065472508 -0.0065472508 -4.2188257e-06 -2.8678587e-06 -8.4450457e-06 -1.3435727e-06 -0.0065472508 0 15139500 -0.0065472626 -0.0065472626 -4.1094005e-06 -2.8090189e-06 -8.2829963e-06 -1.2361864e-06 -0.0065472626 0 15139600 -0.006547274 -0.006547274 -4.0037962e-06 -2.7516877e-06 -8.1244778e-06 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-0.0065476537 -0.0065476537 -7.8250847e-07 -6.4050999e-07 -1.8942399e-06 1.8722443e-07 -0.0065476537 0 15148700 -0.0065476554 -0.0065476554 -7.7274392e-07 -6.327336e-07 -1.8705364e-06 1.8503826e-07 -0.0065476554 0 15148800 -0.006547657 -0.006547657 -7.631674e-07 -6.2509953e-07 -1.8472729e-06 1.8287025e-07 -0.006547657 0 15148900 -0.0065476587 -0.0065476587 -7.5377429e-07 -6.1760462e-07 -1.8244397e-06 1.8072149e-07 -0.0065476587 0 15149000 -0.0065476603 -0.0065476603 -7.4456007e-07 -6.1024577e-07 -1.8020273e-06 1.7859287e-07 -0.0065476603 0 15149093 -0.0065476617 -0.0065476617 -7.3614756e-07 -6.035215e-07 -1.7815533e-06 1.766321e-07 -0.0065476617 0 Loop time of 43.9868 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654719914424 -0.0065476617336 -0.00654766174946 Force two-norm initial, final = 4.71501e-05 3.9821e-06 Force max component initial, final = 4.54331e-05 9.5771e-07 Final line search alpha, max atom move = 1 9.5771e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.436 | 39.436 | 39.436 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98243 | 0.98243 | 0.98243 | 0.0 | 2.23 Output | 0.044298 | 0.044298 | 0.044298 | 0.0 | 0.10 Modify | 0.072036 | 0.072036 | 0.072036 | 0.0 | 0.16 Other | | 3.452 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15149093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15149093 -0.0065514711 -0.0065514711 -0.0054804789 0.0013724209 3.2570101e-05 -0.017846428 -0.0065514711 0 15149100 -0.0065514814 -0.0065514814 -0.0020155835 0.0020681031 0.0011349342 -0.0092497877 -0.0065514814 0 15149200 -0.0065515008 -0.0065515008 -4.5024341e-06 1.7639588e-06 -9.3414031e-06 -5.929858e-06 -0.0065515008 0 15149300 -0.0065515156 -0.0065515156 -4.3789696e-06 -1.500474e-06 -9.2221864e-06 -2.4142484e-06 -0.0065515156 0 15149400 -0.0065515299 -0.0065515299 -4.265288e-06 -1.4722377e-06 -9.0478863e-06 -2.2757401e-06 -0.0065515299 0 15149500 -0.0065515437 -0.0065515437 -4.1556422e-06 -1.4396455e-06 -8.8809228e-06 -2.1463583e-06 -0.0065515437 0 15149600 -0.0065515571 -0.0065515571 -4.0498557e-06 -1.4080611e-06 -8.7174608e-06 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-2.2555941e-06 -1.7251524e-08 -0.0065522581 0 15158600 -0.0065522604 -0.0065522604 -8.6440924e-07 -3.478708e-07 -2.2282203e-06 -1.7136585e-08 -0.0065522604 0 15158700 -0.0065522628 -0.0065522628 -8.541307e-07 -3.4399587e-07 -2.2013436e-06 -1.7052644e-08 -0.0065522628 0 15158800 -0.0065522651 -0.0065522651 -8.4404657e-07 -3.4018928e-07 -2.1749533e-06 -1.6997158e-08 -0.0065522651 0 15158900 -0.0065522674 -0.0065522674 -8.3415204e-07 -3.3644946e-07 -2.149039e-06 -1.6967689e-08 -0.0065522674 0 15159000 -0.0065522696 -0.0065522696 -8.2444247e-07 -3.3277493e-07 -2.1235905e-06 -1.6961984e-08 -0.0065522696 0 15159093 -0.0065522717 -0.0065522717 -8.1557463e-07 -3.2941492e-07 -2.1003328e-06 -1.6976141e-08 -0.0065522717 0 Loop time of 43.9793 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655147111944 -0.00655227170441 -0.00655227172672 Force two-norm initial, final = 4.89574e-05 4.72318e-06 Force max component initial, final = 4.72028e-05 1.13547e-06 Final line search alpha, max atom move = 1 1.13547e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.813 | 39.813 | 39.813 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97099 | 0.97099 | 0.97099 | 0.0 | 2.21 Output | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.05 Modify | 0.031303 | 0.031303 | 0.031303 | 0.0 | 0.07 Other | | 3.141 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15159093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15159093 -0.0065558804 -0.0065558804 -0.0050988876 0.00095602006 0.00071167397 -0.016964357 -0.0065558804 0 15159100 -0.0065561219 -0.0065561219 -0.0020814182 0.0017730433 0.0012323128 -0.0092496107 -0.0065561219 0 15159200 -0.0065561425 -0.0065561425 -4.2659821e-06 2.9557367e-06 -9.0433546e-06 -6.7103283e-06 -0.0065561425 0 15159300 -0.0065561585 -0.0065561585 -4.151172e-06 1.2423763e-07 -9.4184995e-06 -3.1592541e-06 -0.0065561585 0 15159400 -0.0065561741 -0.0065561741 -4.0446871e-06 1.2513783e-07 -9.2474726e-06 -3.0117266e-06 -0.0065561741 0 15159500 -0.0065561891 -0.0065561891 -3.9420132e-06 1.2965523e-07 -9.0823561e-06 -2.8733386e-06 -0.0065561891 0 15159600 -0.0065562037 -0.0065562037 -3.8429833e-06 1.3367863e-07 -8.9206091e-06 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-0.0065567496 -0.0065567496 -8.4630564e-07 3.8374726e-08 -2.3127671e-06 -2.645246e-07 -0.0065567496 0 15168700 -0.0065567524 -0.0065567524 -8.3702559e-07 3.7453842e-08 -2.2861396e-06 -2.6239104e-07 -0.0065567524 0 15168800 -0.0065567552 -0.0065567552 -8.2791548e-07 3.6552222e-08 -2.2599863e-06 -2.6031235e-07 -0.0065567552 0 15168900 -0.006556758 -0.006556758 -8.1897114e-07 3.5669556e-08 -2.2342972e-06 -2.5828578e-07 -0.006556758 0 15169000 -0.0065567608 -0.0065567608 -8.1018855e-07 3.480553e-08 -2.2090625e-06 -2.5630871e-07 -0.0065567608 0 15169093 -0.0065567633 -0.0065567633 -8.0216245e-07 3.4018436e-08 -2.1859935e-06 -2.5451227e-07 -0.0065567633 0 Loop time of 44.0729 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655588042662 -0.0065567632831 -0.00655676331023 Force two-norm initial, final = 4.67582e-05 5.20895e-06 Force max component initial, final = 4.48474e-05 1.23123e-06 Final line search alpha, max atom move = 1 1.23123e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.166 | 1.166 | 1.166 | 0.0 | 2.65 Output | 0.023787 | 0.023787 | 0.023787 | 0.0 | 0.05 Modify | 0.071989 | 0.071989 | 0.071989 | 0.0 | 0.16 Other | | 3.407 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15169093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169093 -0.0065606565 -0.0065606565 -0.0054555582 0.00019432183 0.00042236454 -0.016983361 -0.0065606565 0 15169100 -0.0065606659 -0.0065606659 -0.0019998371 0.0013334177 0.0014265949 -0.0087595238 -0.0065606659 0 15169200 -0.0065606856 -0.0065606856 -3.6883297e-06 3.492181e-06 -7.7436904e-06 -6.8134797e-06 -0.0065606856 0 15169300 -0.0065607012 -0.0065607012 -3.5915754e-06 1.5537595e-06 -8.8964291e-06 -3.4320565e-06 -0.0065607012 0 15169400 -0.0065607164 -0.0065607164 -3.500896e-06 1.5319253e-06 -8.7396638e-06 -3.2949493e-06 -0.0065607164 0 15169500 -0.0065607311 -0.0065607311 -3.4135021e-06 1.5118675e-06 -8.5863285e-06 -3.1660453e-06 -0.0065607311 0 15169600 -0.0065607454 -0.0065607454 -3.32925e-06 1.4917937e-06 -8.4361125e-06 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-2.2784218e-06 -5.0321272e-07 -0.0065613176 0 15178700 -0.0065613208 -0.0065613208 -7.8683238e-07 3.9223134e-07 -2.2533333e-06 -4.9939517e-07 -0.0065613208 0 15178800 -0.006561324 -0.006561324 -7.7900681e-07 3.8731571e-07 -2.2286851e-06 -4.95651e-07 -0.006561324 0 15178900 -0.0065613272 -0.0065613272 -7.7131848e-07 3.8248994e-07 -2.2044681e-06 -4.9197731e-07 -0.0065613272 0 15179000 -0.0065613303 -0.0065613303 -7.6376406e-07 3.7775224e-07 -2.1806731e-06 -4.8837137e-07 -0.0065613303 0 15179093 -0.0065613332 -0.0065613332 -7.568558e-07 3.7342365e-07 -2.1589147e-06 -4.8507635e-07 -0.0065613332 0 Loop time of 44.1852 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656065649595 -0.00656133320933 -0.00656133324045 Force two-norm initial, final = 4.66762e-05 5.57795e-06 Force max component initial, final = 4.48765e-05 1.29378e-06 Final line search alpha, max atom move = 1 1.29378e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.851 | 39.851 | 39.851 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1461 | 1.1461 | 1.1461 | 0.0 | 2.59 Output | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 0.01 Modify | 0.072101 | 0.072101 | 0.072101 | 0.0 | 0.16 Other | | 3.111 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15179093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15179093 -0.0065645136 -0.0065645136 -0.004381485 -0.00051135962 0.0012465854 -0.013879681 -0.0065645136 0 15179100 -0.0065645201 -0.0065645201 -0.0016032304 0.00062629229 0.0017390882 -0.0071750715 -0.0065645201 0 15179200 -0.006564536 -0.006564536 -2.7845379e-06 2.5180287e-06 -5.0796202e-06 -5.7920222e-06 -0.006564536 0 15179300 -0.006564549 -0.006564549 -2.7150466e-06 2.2938322e-06 -7.4212767e-06 -3.0176952e-06 -0.006564549 0 15179400 -0.0065645616 -0.0065645616 -2.6487048e-06 2.2611523e-06 -7.2939928e-06 -2.9132738e-06 -0.0065645616 0 15179500 -0.0065645739 -0.0065645739 -2.5848027e-06 2.2265022e-06 -7.1659285e-06 -2.8149818e-06 -0.0065645739 0 15179600 -0.0065645859 -0.0065645859 -2.5232345e-06 2.1922161e-06 -7.0405447e-06 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-6.7633866e-07 5.869517e-07 -1.9687853e-06 -6.4718239e-07 -0.0065651043 0 15188700 -0.0065651075 -0.0065651075 -6.7034581e-07 5.8008176e-07 -1.9482546e-06 -6.4286462e-07 -0.0065651075 0 15188800 -0.0065651107 -0.0065651107 -6.6445295e-07 5.7333645e-07 -1.9280811e-06 -6.3861425e-07 -0.0065651107 0 15188900 -0.0065651139 -0.0065651139 -6.5865768e-07 5.667132e-07 -1.9082572e-06 -6.3442905e-07 -0.0065651139 0 15189000 -0.006565117 -0.006565117 -6.5295763e-07 5.6020948e-07 -1.8887755e-06 -6.3030687e-07 -0.006565117 0 15189093 -0.00656512 -0.00656512 -6.4774005e-07 5.5426613e-07 -1.8709583e-06 -6.2652797e-07 -0.00656512 0 Loop time of 44.0143 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656451362689 -0.00656511993191 -0.00656511996313 Force two-norm initial, final = 3.86257e-05 5.58742e-06 Force max component initial, final = 3.66587e-05 1.25729e-06 Final line search alpha, max atom move = 1 1.25729e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.027 | 40.027 | 40.027 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0005 | 1.0005 | 1.0005 | 0.0 | 2.27 Output | 0.0033588 | 0.0033588 | 0.0033588 | 0.0 | 0.01 Modify | 0.068045 | 0.068045 | 0.068045 | 0.0 | 0.15 Other | | 2.915 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15189093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15189093 -0.0065674864 -0.0065674864 -0.0032329298 -0.001514747 0.0019244173 -0.01010846 -0.0065674864 0 15189100 -0.0065674901 -0.0065674901 -0.00118071 -0.00028428274 0.0019552287 -0.005213076 -0.0065674901 0 15189200 -0.0065675008 -0.0065675008 -1.7994177e-06 2.3029104e-07 -1.569864e-06 -4.0586801e-06 -0.0065675008 0 15189300 -0.0065675097 -0.0065675097 -1.7600801e-06 2.0403829e-06 -5.2144094e-06 -2.1062139e-06 -0.0065675097 0 15189400 -0.0065675185 -0.0065675185 -1.7209346e-06 2.0135684e-06 -5.1300734e-06 -2.0462988e-06 -0.0065675185 0 15189500 -0.0065675271 -0.0065675271 -1.6832171e-06 1.9801508e-06 -5.039941e-06 -1.9898611e-06 -0.0065675271 0 15189600 -0.0065675354 -0.0065675354 -1.6468693e-06 1.9472396e-06 -4.9517779e-06 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final = 2.66886e-05 1.13065e-06 Final line search alpha, max atom move = 1 1.13065e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.632 | 39.632 | 39.632 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.226 | 1.226 | 1.226 | 0.0 | 2.77 Output | 0.0035074 | 0.0035074 | 0.0035074 | 0.0 | 0.01 Modify | 0.084582 | 0.084582 | 0.084582 | 0.0 | 0.19 Other | | 3.33 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15199093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15199093 -0.0065692228 -0.0065692228 -0.0017388625 -0.0025685788 0.0026644445 -0.0053124532 -0.0065692228 0 15199100 -0.0065692244 -0.0065692244 -0.00063408572 -0.001310918 0.0021345216 -0.0027258607 -0.0065692244 0 15199200 -0.00656923 -0.00656923 -9.3853025e-07 -3.1124964e-06 2.2936395e-06 -1.9967338e-06 -0.00656923 0 15199300 -0.0065692348 -0.0065692348 -9.2551987e-07 1.0037537e-06 -2.7106e-06 -1.0697133e-06 -0.0065692348 0 15199400 -0.0065692396 -0.0065692396 -9.0994221e-07 9.9833232e-07 -2.6772398e-06 -1.0509192e-06 -0.0065692396 0 15199500 -0.0065692442 -0.0065692442 -8.9487314e-07 9.8082684e-07 -2.6323697e-06 -1.0330765e-06 -0.0065692442 0 15199600 -0.0065692488 -0.0065692488 -8.803002e-07 9.6363487e-07 -2.5885042e-06 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component initial, final = 1.40224e-05 9.13329e-07 Final line search alpha, max atom move = 1 9.13329e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0866 | 1.0866 | 1.0866 | 0.0 | 2.45 Output | 0.02381 | 0.02381 | 0.02381 | 0.0 | 0.05 Modify | 0.067986 | 0.067986 | 0.067986 | 0.0 | 0.15 Other | | 3.937 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15209093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15209093 -0.0065695542 -0.0065695542 -8.5174678e-05 -0.003511424 0.0033492636 -9.3363725e-05 -0.0065695542 0 15209100 -0.0065695551 -0.0065695551 -3.1430101e-05 -0.002301701 0.0022370956 -2.9684902e-05 -0.0065695551 0 15209200 -0.0065695579 -0.0065695579 -3.6548372e-07 -6.249278e-06 5.5392928e-06 -3.8646603e-07 -0.0065695579 0 15209300 -0.00656956 -0.00656956 -3.6805986e-07 3.6326993e-08 -6.3671494e-07 -5.0379165e-07 -0.00656956 0 15209400 -0.0065695622 -0.0065695622 -3.6591914e-07 5.2804982e-08 -6.4842749e-07 -5.0213491e-07 -0.0065695622 0 15209500 -0.0065695643 -0.0065695643 -3.6379283e-07 5.1989808e-08 -6.4325537e-07 -5.0011294e-07 -0.0065695643 0 15209600 -0.0065695664 -0.0065695664 -3.6169357e-07 5.1145606e-08 -6.3812322e-07 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15218600 -0.0065697231 -0.0065697231 -2.393652e-07 1.6826756e-08 -3.7862748e-07 -3.5629489e-07 -0.0065697231 0 15218700 -0.0065697245 -0.0065697245 -2.3845837e-07 1.6680029e-08 -3.7699142e-07 -3.5506372e-07 -0.0065697245 0 15218800 -0.006569726 -0.006569726 -2.3755776e-07 1.6535673e-08 -3.753702e-07 -3.5383876e-07 -0.006569726 0 15218900 -0.0065697274 -0.0065697274 -2.3666332e-07 1.6393626e-08 -3.7376361e-07 -3.5261997e-07 -0.0065697274 0 15219000 -0.0065697289 -0.0065697289 -2.3577496e-07 1.6253851e-08 -3.7217142e-07 -3.5140731e-07 -0.0065697289 0 15219093 -0.0065697302 -0.0065697302 -2.3495419e-07 1.6125855e-08 -3.7070343e-07 -3.5028501e-07 -0.0065697302 0 Loop time of 44.2785 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656955418133 -0.00656973017042 -0.00656973018471 Force two-norm initial, final = 1.36248e-05 3.77908e-06 Force max component initial, final = 9.26714e-06 7.33102e-07 Final line search alpha, max atom move = 1 7.33102e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.974 | 39.974 | 39.974 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97256 | 0.97256 | 0.97256 | 0.0 | 2.20 Output | 0.0035231 | 0.0035231 | 0.0035231 | 0.0 | 0.01 Modify | 0.12508 | 0.12508 | 0.12508 | 0.0 | 0.28 Other | | 3.204 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15219093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15219093 -0.0065683672 -0.0065683672 0.0017903253 -0.0039178255 0.0039968241 0.0052919774 -0.0065683672 0 15219100 -0.0065683692 -0.0065683692 0.00065041459 -0.0029997215 0.0022435542 0.0027074111 -0.0065683692 0 15219200 -0.0065683721 -0.0065683721 -7.1179665e-08 -7.696408e-06 7.2371442e-06 2.4572479e-07 -0.0065683721 0 15219300 -0.0065683739 -0.0065683739 -7.7131223e-08 1.0803034e-07 4.5846963e-07 -7.9789363e-07 -0.0065683739 0 15219400 -0.0065683756 -0.0065683756 -7.719014e-08 1.2328468e-07 4.2281307e-07 -7.7766817e-07 -0.0065683756 0 15219500 -0.0065683772 -0.0065683772 -7.7344848e-08 1.1816016e-07 4.074749e-07 -7.576696e-07 -0.0065683772 0 15219600 -0.0065683788 -0.0065683788 -7.7598388e-08 1.1310624e-07 3.926253e-07 -7.3852671e-07 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-0.0065684421 0 15225100 -0.006568443 -0.006568443 -1.1561456e-07 -2.9739392e-08 -1.0328768e-08 -3.0677551e-07 -0.006568443 0 15225200 -0.006568444 -0.006568444 -1.1598526e-07 -3.0789771e-08 -1.3260033e-08 -3.0390598e-07 -0.006568444 0 15225300 -0.0065684449 -0.0065684449 -1.1634128e-07 -3.1808918e-08 -1.6107173e-08 -3.0110775e-07 -0.0065684449 0 15225400 -0.0065684459 -0.0065684459 -1.1668287e-07 -3.2797685e-08 -1.8872571e-08 -2.9837834e-07 -0.0065684459 0 15225500 -0.0065684468 -0.0065684468 -1.1701025e-07 -3.3756888e-08 -2.155851e-08 -2.9571537e-07 -0.0065684468 0 15225600 -0.0065684477 -0.0065684477 -1.1732371e-07 -3.4687341e-08 -2.4167233e-08 -2.9311654e-07 -0.0065684477 0 15225700 -0.0065684487 -0.0065684487 -1.1762349e-07 -3.5589831e-08 -2.6700936e-08 -2.905797e-07 -0.0065684487 0 15225800 -0.0065684496 -0.0065684496 -1.1790986e-07 -3.6465126e-08 -2.9161705e-08 -2.8810274e-07 -0.0065684496 0 15225900 -0.0065684505 -0.0065684505 -1.1818306e-07 -3.7313964e-08 -3.1551601e-08 -2.8568363e-07 -0.0065684505 0 15226000 -0.0065684514 -0.0065684514 -1.1844338e-07 -3.8137072e-08 -3.3872617e-08 -2.8332045e-07 -0.0065684514 0 15226100 -0.0065684524 -0.0065684524 -1.1869107e-07 -3.8935154e-08 -3.6126694e-08 -2.8101136e-07 -0.0065684524 0 15226200 -0.0065684533 -0.0065684533 -1.1892637e-07 -3.9708892e-08 -3.8315681e-08 -2.7875454e-07 -0.0065684533 0 15226300 -0.0065684542 -0.0065684542 -1.1914958e-07 -4.0458968e-08 -4.0441441e-08 -2.7654832e-07 -0.0065684542 0 15226400 -0.0065684551 -0.0065684551 -1.1936092e-07 -4.1186e-08 -4.2505714e-08 -2.7439104e-07 -0.0065684551 0 15226500 -0.006568456 -0.006568456 -1.1956066e-07 -4.1890646e-08 -4.4510234e-08 -2.722811e-07 -0.006568456 0 15226600 -0.0065684569 -0.0065684569 -1.1974906e-07 -4.2573513e-08 -4.6456663e-08 -2.70217e-07 -0.0065684569 0 15226700 -0.0065684578 -0.0065684578 -1.1992636e-07 -4.323519e-08 -4.834662e-08 -2.6819727e-07 -0.0065684578 0 15226800 -0.0065684587 -0.0065684587 -1.2009283e-07 -4.3876277e-08 -5.0181696e-08 -2.6622052e-07 -0.0065684587 0 15226900 -0.0065684596 -0.0065684596 -1.2024869e-07 -4.4497314e-08 -5.1963395e-08 -2.6428537e-07 -0.0065684596 0 15227000 -0.0065684605 -0.0065684605 -1.2039421e-07 -4.509887e-08 -5.3693228e-08 -2.6239055e-07 -0.0065684605 0 15227100 -0.0065684614 -0.0065684614 -1.2052962e-07 -4.5681463e-08 -5.5372616e-08 -2.6053478e-07 -0.0065684614 0 15227200 -0.0065684623 -0.0065684623 -1.2065515e-07 -4.6245633e-08 -5.7002962e-08 -2.5871686e-07 -0.0065684623 0 15227300 -0.0065684631 -0.0065684631 -1.2077105e-07 -4.6791868e-08 -5.8585643e-08 -2.5693563e-07 -0.0065684631 0 15227400 -0.006568464 -0.006568464 -1.2087754e-07 -4.7320666e-08 -6.0121967e-08 -2.5519e-07 -0.006568464 0 15227500 -0.0065684649 -0.0065684649 -1.2097486e-07 -4.7832509e-08 -6.1613218e-08 -2.5347885e-07 -0.0065684649 0 15227600 -0.0065684658 -0.0065684658 -1.2106322e-07 -4.8327855e-08 -6.3060648e-08 -2.5180117e-07 -0.0065684658 0 15227700 -0.0065684666 -0.0065684666 -1.2114285e-07 -4.8807157e-08 -6.4465451e-08 -2.5015593e-07 -0.0065684666 0 15227800 -0.0065684675 -0.0065684675 -1.2121395e-07 -4.9270852e-08 -6.5828826e-08 -2.4854218e-07 -0.0065684675 0 15227900 -0.0065684684 -0.0065684684 -1.2127676e-07 -4.9719371e-08 -6.7151898e-08 -2.4695901e-07 -0.0065684684 0 15228000 -0.0065684692 -0.0065684692 -1.2133148e-07 -5.015314e-08 -6.8435779e-08 -2.4540552e-07 -0.0065684692 0 15228100 -0.0065684701 -0.0065684701 -1.213783e-07 -5.0572539e-08 -6.9681558e-08 -2.4388081e-07 -0.0065684701 0 15228200 -0.006568471 -0.006568471 -1.2141743e-07 -5.0977975e-08 -7.0890267e-08 -2.4238406e-07 -0.006568471 0 15228300 -0.0065684718 -0.0065684718 -1.2144908e-07 -5.1369834e-08 -7.2062934e-08 -2.4091448e-07 -0.0065684718 0 15228400 -0.0065684727 -0.0065684727 -1.2147343e-07 -5.1748477e-08 -7.3200534e-08 -2.3947128e-07 -0.0065684727 0 15228500 -0.0065684735 -0.0065684735 -1.2149067e-07 -5.2114273e-08 -7.4304039e-08 -2.3805371e-07 -0.0065684735 0 15228600 -0.0065684744 -0.0065684744 -1.2150101e-07 -5.2467577e-08 -7.5374384e-08 -2.3666106e-07 -0.0065684744 0 15228700 -0.0065684752 -0.0065684752 -1.2150459e-07 -5.2808716e-08 -7.6412461e-08 -2.352926e-07 -0.0065684752 0 15228800 -0.006568476 -0.006568476 -1.2150162e-07 -5.3138034e-08 -7.7419157e-08 -2.3394768e-07 -0.006568476 0 15228900 -0.0065684769 -0.0065684769 -1.2149227e-07 -5.3455851e-08 -7.8395328e-08 -2.3262563e-07 -0.0065684769 0 15229000 -0.0065684777 -0.0065684777 -1.2147671e-07 -5.3762472e-08 -7.9341806e-08 -2.3132584e-07 -0.0065684777 0 15229093 -0.0065684785 -0.0065684785 -1.2145679e-07 -5.4037855e-08 -8.019608e-08 -2.3013644e-07 -0.0065684785 0 Loop time of 44.1902 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656836719837 -0.00656847848507 -0.0065684784934 Force two-norm initial, final = 2.07656e-05 2.88667e-06 Force max component initial, final = 1.39659e-05 5.51329e-07 Final line search alpha, max atom move = 1 5.51329e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.414 | 39.414 | 39.414 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96498 | 0.96498 | 0.96498 | 0.0 | 2.18 Output | 0.0034559 | 0.0034559 | 0.0034559 | 0.0 | 0.01 Modify | 0.027358 | 0.027358 | 0.027358 | 0.0 | 0.06 Other | | 3.781 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15229093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15229093 -0.0065665717 -0.0065665717 0.0024685246 -0.004927865 0.0040272956 0.0083061432 -0.0065665717 0 15229100 -0.0065665753 -0.0065665753 0.00089661712 -0.0037764194 0.0021516289 0.0043146418 -0.0065665753 0 15229200 -0.0065665803 -0.0065665803 7.0384302e-08 -7.5315111e-06 7.928975e-06 -1.8631099e-07 -0.0065665803 0 15229300 -0.0065665832 -0.0065665832 6.7374987e-08 1.4604906e-06 4.7579413e-07 -1.7341598e-06 -0.0065665832 0 15229400 -0.0065665859 -0.0065665859 7.0557639e-08 1.4417505e-06 4.4134649e-07 -1.6714241e-06 -0.0065665859 0 15229500 -0.0065665886 -0.0065665886 7.3237545e-08 1.400934e-06 4.2979919e-07 -1.6110205e-06 -0.0065665886 0 15229600 -0.0065665911 -0.0065665911 7.5444706e-08 1.3612366e-06 4.1855825e-07 -1.5534607e-06 -0.0065665911 0 15229700 -0.0065665935 -0.0065665935 7.7218409e-08 1.3226877e-06 4.0755825e-07 -1.4985907e-06 -0.0065665935 0 15229800 -0.0065665959 -0.0065665959 7.8595154e-08 1.2852539e-06 3.9679735e-07 -1.4462658e-06 -0.0065665959 0 15229900 -0.0065665981 -0.0065665981 7.9608775e-08 1.2489024e-06 3.8627354e-07 -1.3963497e-06 -0.0065665981 0 15230000 -0.0065666003 -0.0065666003 8.0290658e-08 1.2136015e-06 3.7598455e-07 -1.3487141e-06 -0.0065666003 0 15230100 -0.0065666023 -0.0065666023 8.06699e-08 1.1793201e-06 3.6592786e-07 -1.3032382e-06 -0.0065666023 0 15230200 -0.0065666043 -0.0065666043 8.0773443e-08 1.1460281e-06 3.5610068e-07 -1.2598085e-06 -0.0065666043 0 15230300 -0.0065666062 -0.0065666062 8.0626254e-08 1.1136964e-06 3.4650004e-07 -1.2183177e-06 -0.0065666062 0 15230400 -0.0065666081 -0.0065666081 8.0251485e-08 1.0822965e-06 3.3712281e-07 -1.1786648e-06 -0.0065666081 0 15230500 -0.0065666099 -0.0065666099 7.9670522e-08 1.0518008e-06 3.279657e-07 -1.1407549e-06 -0.0065666099 0 15230600 -0.0065666116 -0.0065666116 7.8903181e-08 1.0221824e-06 3.1902528e-07 -1.1044982e-06 -0.0065666116 0 15230700 -0.0065666132 -0.0065666132 7.7967791e-08 9.9341542e-07 3.1029803e-07 -1.0698101e-06 -0.0065666132 0 15230800 -0.0065666148 -0.0065666148 7.6881292e-08 9.6547448e-07 3.0178032e-07 -1.0366109e-06 -0.0065666148 0 15230900 -0.0065666164 -0.0065666164 7.5659354e-08 9.3833504e-07 2.9346847e-07 -1.0048254e-06 -0.0065666164 0 15231000 -0.0065666179 -0.0065666179 7.4316423e-08 9.1197324e-07 2.853587e-07 -9.7438267e-07 -0.0065666179 0 15231100 -0.0065666193 -0.0065666193 7.286586e-08 8.8636596e-07 2.7744722e-07 -9.452156e-07 -0.0065666193 0 15231200 -0.0065666207 -0.0065666207 7.1319991e-08 8.614907e-07 2.697302e-07 -9.1726093e-07 -0.0065666207 0 15231300 -0.0065666221 -0.0065666221 6.9690178e-08 8.3732569e-07 2.6220378e-07 -8.9045894e-07 -0.0065666221 0 15231400 -0.0065666234 -0.0065666234 6.79869e-08 8.1384976e-07 2.548641e-07 -8.6475315e-07 -0.0065666234 0 15231500 -0.0065666247 -0.0065666247 6.6219784e-08 7.9104234e-07 2.4770727e-07 -8.4009026e-07 -0.0065666247 0 15231600 -0.006566626 -0.006566626 6.4397715e-08 7.6888355e-07 2.4072944e-07 -8.1641984e-07 -0.006566626 0 15231700 -0.0065666272 -0.0065666272 6.2528845e-08 7.4735402e-07 2.3392673e-07 -7.9369422e-07 -0.0065666272 0 15231800 -0.0065666284 -0.0065666284 6.062068e-08 7.2643503e-07 2.2729535e-07 -7.7186834e-07 -0.0065666284 0 15231900 -0.0065666295 -0.0065666295 5.86801e-08 7.0610834e-07 2.2083147e-07 -7.5089951e-07 -0.0065666295 0 15232000 -0.0065666306 -0.0065666306 5.6713413e-08 6.8635634e-07 2.1453132e-07 -7.3074742e-07 -0.0065666306 0 15232100 -0.0065666317 -0.0065666317 5.4726397e-08 6.6716189e-07 2.0839115e-07 -7.1137385e-07 -0.0065666317 0 15232200 -0.0065666328 -0.0065666328 5.2724341e-08 6.4850839e-07 2.0240727e-07 -6.9274265e-07 -0.0065666328 0 15232300 -0.0065666339 -0.0065666339 5.0712074e-08 6.3037973e-07 1.9657604e-07 -6.7481955e-07 -0.0065666339 0 15232400 -0.0065666349 -0.0065666349 4.8694007e-08 6.127603e-07 1.9089383e-07 -6.5757211e-07 -0.0065666349 0 15232500 -0.0065666359 -0.0065666359 4.667416e-08 5.9563493e-07 1.8535711e-07 -6.4096956e-07 -0.0065666359 0 15232600 -0.0065666368 -0.0065666368 4.4656179e-08 5.7898895e-07 1.7996235e-07 -6.2498277e-07 -0.0065666368 0 15232700 -0.0065666378 -0.0065666378 4.2643386e-08 5.6280811e-07 1.7470612e-07 -6.0958407e-07 -0.0065666378 0 15232800 -0.0065666387 -0.0065666387 4.063878e-08 5.470786e-07 1.6958502e-07 -5.9474727e-07 -0.0065666387 0 15232900 -0.0065666397 -0.0065666397 3.8645083e-08 5.3178702e-07 1.6459572e-07 -5.8044749e-07 -0.0065666397 0 15233000 -0.0065666406 -0.0065666406 3.666475e-08 5.1692039e-07 1.5973496e-07 -5.6666109e-07 -0.0065666406 0 15233100 -0.0065666414 -0.0065666414 3.4699967e-08 5.0246611e-07 1.549995e-07 -5.533657e-07 -0.0065666414 0 15233117 -0.0065666416 -0.0065666416 3.4387184e-08 5.0019087e-07 1.5425324e-07 -5.5128256e-07 -0.0065666416 0 Loop time of 17.756 on 1 procs for 4024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656657171826 -0.00656664157974 -0.00656664157974 Force two-norm initial, final = 2.81789e-05 2.95329e-06 Force max component initial, final = 2.19226e-05 5.48777e-07 Final line search alpha, max atom move = 0.5 2.74388e-07 Iterations, force evaluations = 4024 4025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40282 | 0.40282 | 0.40282 | 0.0 | 2.27 Output | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Modify | 0.045033 | 0.045033 | 0.045033 | 0.0 | 0.25 Other | | 1.549 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15233117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15233117 -0.0065639748 -0.0065639748 0.0035392232 -0.0043378271 0.0041927801 0.010762717 -0.0065639748 0 15233200 -0.0065639872 -0.0065639872 1.5817825e-07 -3.3549022e-05 2.5833928e-05 8.1896285e-06 -0.0065639872 0 15233300 -0.0065639936 -0.0065639936 1.2264404e-07 4.239883e-06 -8.4685186e-08 -3.7872657e-06 -0.0065639936 0 15233400 -0.0065639996 -0.0065639996 1.359001e-07 4.2095653e-06 -1.615948e-07 -3.6402702e-06 -0.0065639996 0 15233500 -0.0065640054 -0.0065640054 1.4771755e-07 4.0916287e-06 -1.5195617e-07 -3.4965198e-06 -0.0065640054 0 15233600 -0.0065640108 -0.0065640108 1.5818088e-07 3.9771423e-06 -1.4270921e-07 -3.3598905e-06 -0.0065640108 0 15233700 -0.006564016 -0.006564016 1.6739753e-07 3.8662318e-06 -1.340632e-07 -3.229976e-06 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-0.0065641493 -0.0065641493 3.6799938e-08 4.3663321e-07 -8.9265329e-09 -3.1730686e-07 -0.0065641493 0 15242900 -0.0065641497 -0.0065641497 3.5583802e-08 4.2788891e-07 -8.9246618e-09 -3.1221284e-07 -0.0065641497 0 15243000 -0.0065641502 -0.0065641502 3.4392896e-08 4.1934444e-07 -8.9241208e-09 -3.0724163e-07 -0.0065641502 0 15243100 -0.0065641506 -0.0065641506 3.3226696e-08 4.109944e-07 -8.9248078e-09 -3.0238951e-07 -0.0065641506 0 15243117 -0.0065641507 -0.0065641507 3.3030858e-08 4.0959386e-07 -8.925045e-09 -3.0157624e-07 -0.0065641507 0 Loop time of 44.0978 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656397478655 -0.00656415069679 -0.00656415070125 Force two-norm initial, final = 3.36136e-05 2.11212e-06 Force max component initial, final = 2.84105e-05 3.76147e-07 Final line search alpha, max atom move = 1 3.76147e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.777 | 39.777 | 39.777 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0986 | 1.0986 | 1.0986 | 0.0 | 2.49 Output | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.01 Modify | 0.027267 | 0.027267 | 0.027267 | 0.0 | 0.06 Other | | 3.191 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15243117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15243117 -0.0065616209 -0.0065616209 0.0033688731 -0.0049624648 0.0039294673 0.011139617 -0.0065616209 0 15243200 -0.006561633 -0.006561633 4.0161957e-07 -3.3629924e-05 2.6082118e-05 8.7526641e-06 -0.006561633 0 15243300 -0.0065616383 -0.0065616383 3.5906209e-07 5.4552052e-06 -7.1010412e-07 -3.6679148e-06 -0.0065616383 0 15243400 -0.0065616433 -0.0065616433 3.6276285e-07 5.3948845e-06 -7.7399024e-07 -3.5326057e-06 -0.0065616433 0 15243500 -0.0065616481 -0.0065616481 3.6551415e-07 5.2450622e-06 -7.4793123e-07 -3.4005886e-06 -0.0065616481 0 15243600 -0.0065616526 -0.0065616526 3.6738915e-07 5.099813e-06 -7.2274871e-07 -3.2748969e-06 -0.0065616526 0 15243700 -0.006561657 -0.006561657 3.6846826e-07 4.9592263e-06 -6.9864895e-07 -3.1551726e-06 -0.006561657 0 15243800 -0.0065616611 -0.0065616611 3.6882567e-07 4.8231386e-06 -6.7557714e-07 -3.0410845e-06 -0.0065616611 0 15243900 -0.0065616651 -0.0065616651 3.6852979e-07 4.6913922e-06 -6.5348099e-07 -2.9323218e-06 -0.0065616651 0 15244000 -0.0065616688 -0.0065616688 3.6764363e-07 4.5638349e-06 -6.3231123e-07 -2.8285928e-06 -0.0065616688 0 15244100 -0.0065616724 -0.0065616724 3.6622527e-07 4.4403207e-06 -6.1202143e-07 -2.7296235e-06 -0.0065616724 0 15244200 -0.0065616758 -0.0065616758 3.6432821e-07 4.3207089e-06 -5.9256782e-07 -2.6351564e-06 -0.0065616758 0 15244300 -0.0065616791 -0.0065616791 3.620017e-07 4.2048639e-06 -5.7390912e-07 -2.5449497e-06 -0.0065616791 0 15244400 -0.0065616823 -0.0065616823 3.5929102e-07 4.0926555e-06 -5.560064e-07 -2.458776e-06 -0.0065616823 0 15244500 -0.0065616853 -0.0065616853 3.5623786e-07 3.983958e-06 -5.3882289e-07 -2.3764215e-06 -0.0065616853 0 15244600 -0.0065616881 -0.0065616881 3.5288053e-07 3.8786505e-06 -5.2232388e-07 -2.2976851e-06 -0.0065616881 0 15244700 -0.0065616909 -0.0065616909 3.4925421e-07 3.7766168e-06 -5.0647664e-07 -2.2223775e-06 -0.0065616909 0 15244800 -0.0065616936 -0.0065616936 3.4539121e-07 3.6777446e-06 -4.9125017e-07 -2.1503208e-06 -0.0065616936 0 15244900 -0.0065616961 -0.0065616961 3.4132118e-07 3.581926e-06 -4.766152e-07 -2.0813472e-06 -0.0065616961 0 15244911 -0.0065616963 -0.0065616963 3.4090386e-07 3.5725081e-06 -4.7518316e-07 -2.0746133e-06 -0.0065616963 0 Loop time of 7.91814 on 1 procs for 1794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656162088322 -0.00656169633838 -0.00656169633838 Force two-norm initial, final = 3.46692e-05 4.9763e-06 Force max component initial, final = 2.94118e-05 1.58478e-06 Final line search alpha, max atom move = 0.5 7.92392e-07 Iterations, force evaluations = 1794 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0112 | 7.0112 | 7.0112 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25316 | 0.25316 | 0.25316 | 0.0 | 3.20 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.02 Other | | 0.6512 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15244911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15244911 -0.0065591222 -0.0065591222 0.0034658365 -0.0038258786 0.0032161861 0.011007202 -0.0065591222 0 15245000 -0.0065591394 -0.0065591394 3.5664696e-07 -1.1153373e-05 1.2260559e-05 -3.7245207e-08 -0.0065591394 0 15245100 -0.0065591508 -0.0065591508 3.5923016e-07 1.0317284e-05 -2.0699284e-06 -7.1696654e-06 -0.0065591508 0 15245200 -0.0065591617 -0.0065591617 3.8032443e-07 1.0066884e-05 -2.045904e-06 -6.8800072e-06 -0.0065591617 0 15245300 -0.006559172 -0.006559172 3.9877535e-07 9.7751583e-06 -1.9750816e-06 -6.6037506e-06 -0.006559172 0 15245400 -0.0065591818 -0.0065591818 4.1481299e-07 9.4933214e-06 -1.9072592e-06 -6.3416232e-06 -0.0065591818 0 15245500 -0.0065591911 -0.0065591911 4.2864288e-07 9.2211296e-06 -1.8424167e-06 -6.0927843e-06 -0.0065591911 0 15245600 -0.0065591999 -0.0065591999 4.4045459e-07 8.9582135e-06 -1.7803981e-06 -5.8564517e-06 -0.0065591999 0 15245700 -0.0065592083 -0.0065592083 4.5042283e-07 8.7042189e-06 -1.7210561e-06 -5.6318943e-06 -0.0065592083 0 15245800 -0.0065592163 -0.0065592163 4.587087e-07 8.4588065e-06 -1.6642524e-06 -5.418428e-06 -0.0065592163 0 15245900 -0.0065592239 -0.0065592239 4.654607e-07 8.2216514e-06 -1.6098568e-06 -5.2154125e-06 -0.0065592239 0 15246000 -0.0065592312 -0.0065592312 4.7081563e-07 7.9924424e-06 -1.5577469e-06 -5.0222487e-06 -0.0065592312 0 15246100 -0.0065592382 -0.0065592382 4.7489957e-07 7.7708813e-06 -1.5078073e-06 -4.8383753e-06 -0.0065592382 0 15246200 -0.0065592448 -0.0065592448 4.7782865e-07 7.5566821e-06 -1.4599295e-06 -4.6632667e-06 -0.0065592448 0 15246300 -0.0065592511 -0.0065592511 4.7970977e-07 7.3495707e-06 -1.4140111e-06 -4.4964303e-06 -0.0065592511 0 15246400 -0.0065592571 -0.0065592571 4.8064142e-07 7.1492844e-06 -1.3699556e-06 -4.3374045e-06 -0.0065592571 0 15246500 -0.0065592629 -0.0065592629 4.807142e-07 6.9555711e-06 -1.3276722e-06 -4.1857563e-06 -0.0065592629 0 15246600 -0.0065592684 -0.0065592684 4.8001146e-07 6.7681889e-06 -1.2870749e-06 -4.0410796e-06 -0.0065592684 0 15246700 -0.0065592737 -0.0065592737 4.7860992e-07 6.5869058e-06 -1.2480828e-06 -3.9029933e-06 -0.0065592737 0 15246800 -0.0065592787 -0.0065592787 4.7658006e-07 6.4114992e-06 -1.2106193e-06 -3.7711398e-06 -0.0065592787 0 15246900 -0.0065592836 -0.0065592836 4.7398667e-07 6.2417553e-06 -1.1746121e-06 -3.6451831e-06 -0.0065592836 0 15247000 -0.0065592882 -0.0065592882 4.7088931e-07 6.0774689e-06 -1.1399931e-06 -3.5248078e-06 -0.0065592882 0 15247100 -0.0065592927 -0.0065592927 4.6734262e-07 5.918443e-06 -1.1066976e-06 -3.4097176e-06 -0.0065592927 0 15247200 -0.006559297 -0.006559297 4.6339677e-07 5.7644883e-06 -1.0746645e-06 -3.2996336e-06 -0.006559297 0 15247300 -0.0065593011 -0.0065593011 4.5909779e-07 5.6154232e-06 -1.043836e-06 -3.1942939e-06 -0.0065593011 0 15247400 -0.006559305 -0.006559305 4.5448785e-07 5.471073e-06 -1.0141574e-06 -3.093452e-06 -0.006559305 0 15247500 -0.0065593088 -0.0065593088 4.4960563e-07 5.3312698e-06 -9.8557694e-07 -2.996876e-06 -0.0065593088 0 15247600 -0.0065593125 -0.0065593125 4.4448649e-07 5.1958525e-06 -9.5804547e-07 -2.9043476e-06 -0.0065593125 0 15247700 -0.006559316 -0.006559316 4.3916282e-07 5.0646661e-06 -9.3151647e-07 -2.8156611e-06 -0.006559316 0 15247800 -0.0065593194 -0.0065593194 4.3366422e-07 4.9375615e-06 -9.0594582e-07 -2.730623e-06 -0.0065593194 0 15247900 -0.0065593227 -0.0065593227 4.2801773e-07 4.8143956e-06 -8.8129165e-07 -2.6490508e-06 -0.0065593227 0 15248000 -0.0065593258 -0.0065593258 4.2224801e-07 4.6950306e-06 -8.5751428e-07 -2.5707723e-06 -0.0065593258 0 15248100 -0.0065593289 -0.0065593289 4.1637756e-07 4.579334e-06 -8.3457597e-07 -2.4956253e-06 -0.0065593289 0 15248200 -0.0065593318 -0.0065593318 4.1042684e-07 4.4671783e-06 -8.1244093e-07 -2.4234569e-06 -0.0065593318 0 15248300 -0.0065593346 -0.0065593346 4.044145e-07 4.3584411e-06 -7.9107513e-07 -2.3541224e-06 -0.0065593346 0 15248400 -0.0065593374 -0.0065593374 3.9835745e-07 4.2530043e-06 -7.7044624e-07 -2.2874857e-06 -0.0065593374 0 15248500 -0.00655934 -0.00655934 3.9227104e-07 4.1507544e-06 -7.5052351e-07 -2.2234178e-06 -0.00655934 0 15248600 -0.0065593426 -0.0065593426 3.8616915e-07 4.0515823e-06 -7.312777e-07 -2.1617971e-06 -0.0065593426 0 15248700 -0.0065593451 -0.0065593451 3.8006438e-07 3.9553828e-06 -7.12681e-07 -2.1025086e-06 -0.0065593451 0 15248800 -0.0065593474 -0.0065593474 3.7396803e-07 3.8620546e-06 -6.9470691e-07 -2.0454436e-06 -0.0065593474 0 15248900 -0.0065593498 -0.0065593498 3.6789034e-07 3.7715003e-06 -6.773302e-07 -1.9904991e-06 -0.0065593498 0 15249000 -0.006559352 -0.006559352 3.6184046e-07 3.6836262e-06 -6.6052686e-07 -1.9375779e-06 -0.006559352 0 15249100 -0.0065593542 -0.0065593542 3.5582662e-07 3.5983418e-06 -6.44274e-07 -1.8865879e-06 -0.0065593542 0 15249200 -0.0065593563 -0.0065593563 3.4985616e-07 3.5155601e-06 -6.2854979e-07 -1.8374419e-06 -0.0065593563 0 15249300 -0.0065593584 -0.0065593584 3.439356e-07 3.4351973e-06 -6.1333341e-07 -1.7900571e-06 -0.0065593584 0 15249400 -0.0065593604 -0.0065593604 3.3807074e-07 3.3571727e-06 -5.9860504e-07 -1.7443554e-06 -0.0065593604 0 15249500 -0.0065593623 -0.0065593623 3.3226671e-07 3.2814083e-06 -5.843457e-07 -1.7002625e-06 -0.0065593623 0 15249600 -0.0065593642 -0.0065593642 3.2652801e-07 3.2078294e-06 -5.7053733e-07 -1.657708e-06 -0.0065593642 0 15249700 -0.006559366 -0.006559366 3.2085856e-07 3.1363635e-06 -5.5716266e-07 -1.6166252e-06 -0.006559366 0 15249800 -0.0065593678 -0.0065593678 3.1526176e-07 3.0669412e-06 -5.4420518e-07 -1.5769507e-06 -0.0065593678 0 15249900 -0.0065593696 -0.0065593696 3.0974055e-07 2.9994951e-06 -5.3164916e-07 -1.5386243e-06 -0.0065593696 0 15250000 -0.0065593712 -0.0065593712 3.0429743e-07 2.9339607e-06 -5.1947951e-07 -1.5015889e-06 -0.0065593712 0 15250100 -0.0065593729 -0.0065593729 2.9893448e-07 2.8702756e-06 -5.0768184e-07 -1.4657903e-06 -0.0065593729 0 15250200 -0.0065593745 -0.0065593745 2.9365345e-07 2.8083795e-06 -4.9624238e-07 -1.4311768e-06 -0.0065593745 0 15250300 -0.006559376 -0.006559376 2.8845575e-07 2.7482145e-06 -4.8514793e-07 -1.3976994e-06 -0.006559376 0 15250400 -0.0065593776 -0.0065593776 2.8334248e-07 2.6897247e-06 -4.7438588e-07 -1.3653114e-06 -0.0065593776 0 15250500 -0.006559379 -0.006559379 2.7831446e-07 2.6328561e-06 -4.6394418e-07 -1.3339685e-06 -0.006559379 0 15250600 -0.0065593805 -0.0065593805 2.7337228e-07 2.5775566e-06 -4.5381125e-07 -1.3036285e-06 -0.0065593805 0 15250700 -0.0065593819 -0.0065593819 2.6851631e-07 2.523776e-06 -4.4397601e-07 -1.274251e-06 -0.0065593819 0 15250800 -0.0065593833 -0.0065593833 2.6374669e-07 2.4714658e-06 -4.3442785e-07 -1.2457979e-06 -0.0065593833 0 15250900 -0.0065593846 -0.0065593846 2.590634e-07 2.4205794e-06 -4.2515661e-07 -1.2182326e-06 -0.0065593846 0 15251000 -0.0065593859 -0.0065593859 2.5446624e-07 2.3710715e-06 -4.1615251e-07 -1.1915202e-06 -0.0065593859 0 15251100 -0.0065593872 -0.0065593872 2.4995486e-07 2.3228986e-06 -4.0740624e-07 -1.1656278e-06 -0.0065593872 0 15251200 -0.0065593885 -0.0065593885 2.4552881e-07 2.2760188e-06 -3.989088e-07 -1.1405236e-06 -0.0065593885 0 15251300 -0.0065593897 -0.0065593897 2.4118747e-07 2.2303914e-06 -3.9065159e-07 -1.1161774e-06 -0.0065593897 0 15251400 -0.0065593909 -0.0065593909 2.3693016e-07 2.1859772e-06 -3.8262635e-07 -1.0925604e-06 -0.0065593909 0 15251500 -0.0065593921 -0.0065593921 2.3275607e-07 2.1427385e-06 -3.7482516e-07 -1.0696451e-06 -0.0065593921 0 15251600 -0.0065593932 -0.0065593932 2.2866432e-07 2.1006387e-06 -3.6724039e-07 -1.0474053e-06 -0.0065593932 0 15251700 -0.0065593943 -0.0065593943 2.2465396e-07 2.0596425e-06 -3.5986473e-07 -1.0258159e-06 -0.0065593943 0 15251800 -0.0065593954 -0.0065593954 2.2072398e-07 2.0197159e-06 -3.5269117e-07 -1.0048528e-06 -0.0065593954 0 15251900 -0.0065593965 -0.0065593965 2.1687329e-07 1.980826e-06 -3.4571295e-07 -9.844932e-07 -0.0065593965 0 15252000 -0.0065593976 -0.0065593976 2.1310078e-07 1.942941e-06 -3.3892358e-07 -9.6471509e-07 -0.0065593976 0 15252100 -0.0065593986 -0.0065593986 2.0940528e-07 1.9060302e-06 -3.3231682e-07 -9.4549752e-07 -0.0065593986 0 15252200 -0.0065593996 -0.0065593996 2.0578561e-07 1.8700639e-06 -3.2588667e-07 -9.2682039e-07 -0.0065593996 0 15252300 -0.0065594006 -0.0065594006 2.0224054e-07 1.8350135e-06 -3.1962735e-07 -9.086645e-07 -0.0065594006 0 15252400 -0.0065594016 -0.0065594016 1.987688e-07 1.8008512e-06 -3.1353334e-07 -8.9101147e-07 -0.0065594016 0 15252500 -0.0065594025 -0.0065594025 1.9536914e-07 1.7675503e-06 -3.0759926e-07 -8.7384366e-07 -0.0065594025 0 15252600 -0.0065594035 -0.0065594035 1.9204028e-07 1.735085e-06 -3.0181999e-07 -8.5714417e-07 -0.0065594035 0 15252700 -0.0065594044 -0.0065594044 1.887809e-07 1.7034301e-06 -2.9619058e-07 -8.4089685e-07 -0.0065594044 0 15252800 -0.0065594053 -0.0065594053 1.8558974e-07 1.6725616e-06 -2.9070625e-07 -8.2508614e-07 -0.0065594053 0 15252900 -0.0065594062 -0.0065594062 1.8246548e-07 1.6424561e-06 -2.8536242e-07 -8.096972e-07 -0.0065594062 0 15253000 -0.006559407 -0.006559407 1.7940681e-07 1.6130908e-06 -2.8015467e-07 -7.9471574e-07 -0.006559407 0 15253100 -0.0065594079 -0.0065594079 1.7641243e-07 1.5844441e-06 -2.7507874e-07 -7.8012809e-07 -0.0065594079 0 15253200 -0.0065594087 -0.0065594087 1.7348106e-07 1.5564947e-06 -2.7013052e-07 -7.6592106e-07 -0.0065594087 0 15253300 -0.0065594095 -0.0065594095 1.7061139e-07 1.5292223e-06 -2.6530604e-07 -7.5208206e-07 -0.0065594095 0 15253400 -0.0065594103 -0.0065594103 1.6780215e-07 1.502607e-06 -2.6060152e-07 -7.3859898e-07 -0.0065594103 0 15253500 -0.0065594111 -0.0065594111 1.6505207e-07 1.4766296e-06 -2.5601324e-07 -7.2546018e-07 -0.0065594111 0 15253600 -0.0065594119 -0.0065594119 1.623599e-07 1.4512718e-06 -2.5153767e-07 -7.1265445e-07 -0.0065594119 0 15253700 -0.0065594127 -0.0065594127 1.5972439e-07 1.4265156e-06 -2.471714e-07 -7.0017106e-07 -0.0065594127 0 15253800 -0.0065594134 -0.0065594134 1.571443e-07 1.4023437e-06 -2.4291111e-07 -6.8799967e-07 -0.0065594134 0 15253900 -0.0065594142 -0.0065594142 1.5461843e-07 1.3787393e-06 -2.3875363e-07 -6.7613035e-07 -0.0065594142 0 15254000 -0.0065594149 -0.0065594149 1.5214557e-07 1.3556861e-06 -2.3469586e-07 -6.6455353e-07 -0.0065594149 0 15254100 -0.0065594156 -0.0065594156 1.4972456e-07 1.3331686e-06 -2.3073486e-07 -6.5326002e-07 -0.0065594156 0 15254200 -0.0065594163 -0.0065594163 1.4735422e-07 1.3111714e-06 -2.2686775e-07 -6.4224096e-07 -0.0065594163 0 15254300 -0.006559417 -0.006559417 1.4503341e-07 1.2896799e-06 -2.2309177e-07 -6.3148785e-07 -0.006559417 0 15254400 -0.0065594177 -0.0065594177 1.4276102e-07 1.2686798e-06 -2.1940423e-07 -6.2099248e-07 -0.0065594177 0 15254500 -0.0065594183 -0.0065594183 1.4053593e-07 1.2481573e-06 -2.1580256e-07 -6.1074695e-07 -0.0065594183 0 15254600 -0.006559419 -0.006559419 1.3835706e-07 1.2280991e-06 -2.1228427e-07 -6.0074365e-07 -0.006559419 0 15254700 -0.0065594196 -0.0065594196 1.3622334e-07 1.2084922e-06 -2.0884695e-07 -5.9097524e-07 -0.0065594196 0 15254800 -0.0065594203 -0.0065594203 1.3413373e-07 1.1893241e-06 -2.0548827e-07 -5.8143468e-07 -0.0065594203 0 15254900 -0.0065594209 -0.0065594209 1.3208723e-07 1.1705828e-06 -2.0220597e-07 -5.7211513e-07 -0.0065594209 0 15254911 -0.006559421 -0.006559421 1.318647e-07 1.1685468e-06 -2.0184949e-07 -5.7110319e-07 -0.006559421 0 Loop time of 44.0483 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655912221891 -0.00655942096338 -0.00655942096959 Force two-norm initial, final = 3.38285e-05 2.49233e-06 Force max component initial, final = 2.90681e-05 5.67545e-07 Final line search alpha, max atom move = 1 5.67545e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.932 | 39.932 | 39.932 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9357 | 0.9357 | 0.9357 | 0.0 | 2.12 Output | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 0.01 Modify | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.11 Other | | 3.13 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15254911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15254911 -0.0065572969 -0.0065572969 0.0029082383 -0.0029790427 0.0024961977 0.0092075599 -0.0065572969 0 15255000 -0.0065573055 -0.0065573055 6.3639205e-07 -9.8528833e-06 9.4362699e-06 2.3257896e-06 -0.0065573055 0 15255100 -0.0065573099 -0.0065573099 6.1545056e-07 6.9415966e-06 -1.4068816e-06 -3.6883633e-06 -0.0065573099 0 15255200 -0.0065573142 -0.0065573142 6.0864301e-07 6.7927103e-06 -1.402517e-06 -3.5642643e-06 -0.0065573142 0 15255300 -0.0065573183 -0.0065573183 6.0144136e-07 6.6101146e-06 -1.3611926e-06 -3.4445979e-06 -0.0065573183 0 15255400 -0.0065573222 -0.0065573222 5.9391339e-07 6.4333798e-06 -1.3213318e-06 -3.3303078e-06 -0.0065573222 0 15255500 -0.0065573259 -0.0065573259 5.8610675e-07 6.2623984e-06 -1.2829764e-06 -3.2211018e-06 -0.0065573259 0 15255600 -0.0065573295 -0.0065573295 5.7806488e-07 6.0969621e-06 -1.2460588e-06 -3.1167087e-06 -0.0065573295 0 15255700 -0.006557333 -0.006557333 5.6982729e-07 5.9368703e-06 -1.2105145e-06 -3.0168739e-06 -0.006557333 0 15255800 -0.0065573363 -0.0065573363 5.6142998e-07 5.7819303e-06 -1.1762826e-06 -2.9213578e-06 -0.0065573363 0 15255900 -0.0065573395 -0.0065573395 5.5290561e-07 5.6319572e-06 -1.1433051e-06 -2.8299353e-06 -0.0065573395 0 15256000 -0.0065573425 -0.0065573425 5.4428389e-07 5.486773e-06 -1.111527e-06 -2.7423943e-06 -0.0065573425 0 15256100 -0.0065573454 -0.0065573454 5.3559169e-07 5.3462069e-06 -1.0808963e-06 -2.6585356e-06 -0.0065573454 0 15256200 -0.0065573483 -0.0065573483 5.2685336e-07 5.2100947e-06 -1.0513635e-06 -2.5781712e-06 -0.0065573483 0 15256300 -0.006557351 -0.006557351 5.1809089e-07 5.0782784e-06 -1.0228814e-06 -2.5011243e-06 -0.006557351 0 15256400 -0.0065573536 -0.0065573536 5.093241e-07 4.9506062e-06 -9.9540552e-07 -2.4272284e-06 -0.0065573536 0 15256500 -0.0065573561 -0.0065573561 5.0057083e-07 4.8269321e-06 -9.6889331e-07 -2.3563263e-06 -0.0065573561 0 15256600 -0.0065573586 -0.0065573586 4.9184712e-07 4.7071158e-06 -9.4330437e-07 -2.2882701e-06 -0.0065573586 0 15256700 -0.0065573609 -0.0065573609 4.831673e-07 4.5910222e-06 -9.1860031e-07 -2.22292e-06 -0.0065573609 0 15256800 -0.0065573632 -0.0065573632 4.7454418e-07 4.4785215e-06 -8.9474455e-07 -2.1601444e-06 -0.0065573632 0 15256900 -0.0065573654 -0.0065573654 4.6598918e-07 4.3694885e-06 -8.7170229e-07 -2.0998187e-06 -0.0065573654 0 15257000 -0.0065573676 -0.0065573676 4.575124e-07 4.2638032e-06 -8.494404e-07 -2.0418256e-06 -0.0065573676 0 15257100 -0.0065573696 -0.0065573696 4.4912277e-07 4.1613497e-06 -8.2792729e-07 -1.9860541e-06 -0.0065573696 0 15257200 -0.0065573716 -0.0065573716 4.4082814e-07 4.0620166e-06 -8.0713287e-07 -1.9323993e-06 -0.0065573716 0 15257300 -0.0065573735 -0.0065573735 4.3263537e-07 3.9656969e-06 -7.8702846e-07 -1.8807623e-06 -0.0065573735 0 15257400 -0.0065573754 -0.0065573754 4.245504e-07 3.8722872e-06 -7.6758669e-07 -1.8310493e-06 -0.0065573754 0 15257500 -0.0065573772 -0.0065573772 4.1657838e-07 3.7816882e-06 -7.4878147e-07 -1.7831716e-06 -0.0065573772 0 15257600 -0.006557379 -0.006557379 4.0872366e-07 3.6938042e-06 -7.305879e-07 -1.7370453e-06 -0.006557379 0 15257700 -0.0065573807 -0.0065573807 4.0098993e-07 3.608543e-06 -7.1298219e-07 -1.692591e-06 -0.0065573807 0 15257800 -0.0065573824 -0.0065573824 3.9338025e-07 3.5258159e-06 -6.9594163e-07 -1.6497335e-06 -0.0065573824 0 15257900 -0.006557384 -0.006557384 3.8589711e-07 3.4455374e-06 -6.7944455e-07 -1.6084016e-06 -0.006557384 0 15258000 -0.0065573855 -0.0065573855 3.7854247e-07 3.3676252e-06 -6.6347023e-07 -1.5685276e-06 -0.0065573855 0 15258100 -0.0065573871 -0.0065573871 3.7131785e-07 3.2919999e-06 -6.4799884e-07 -1.5300475e-06 -0.0065573871 0 15258200 -0.0065573886 -0.0065573886 3.6422431e-07 3.218585e-06 -6.3301144e-07 -1.4929006e-06 -0.0065573886 0 15258300 -0.00655739 -0.00655739 3.5726255e-07 3.1473069e-06 -6.1848994e-07 -1.4570293e-06 -0.00655739 0 15258400 -0.0065573914 -0.0065573914 3.504329e-07 3.0780945e-06 -6.0441699e-07 -1.4223788e-06 -0.0065573914 0 15258500 -0.0065573928 -0.0065573928 3.437354e-07 3.0108795e-06 -5.9077601e-07 -1.3888973e-06 -0.0065573928 0 15258600 -0.0065573941 -0.0065573941 3.371698e-07 2.9455958e-06 -5.7755111e-07 -1.3565353e-06 -0.0065573941 0 15258700 -0.0065573954 -0.0065573954 3.3073559e-07 2.8821799e-06 -5.647271e-07 -1.325246e-06 -0.0065573954 0 15258800 -0.0065573967 -0.0065573967 3.2443204e-07 2.8205703e-06 -5.5228942e-07 -1.2949848e-06 -0.0065573967 0 15258900 -0.006557398 -0.006557398 3.1825823e-07 2.7607081e-06 -5.4022412e-07 -1.2657093e-06 -0.006557398 0 15259000 -0.0065573992 -0.0065573992 3.1221303e-07 2.7025362e-06 -5.2851781e-07 -1.2373793e-06 -0.0065573992 0 15259100 -0.0065574004 -0.0065574004 3.0629519e-07 2.6459995e-06 -5.1715769e-07 -1.2099563e-06 -0.0065574004 0 15259200 -0.0065574015 -0.0065574015 3.0050328e-07 2.5910451e-06 -5.0613147e-07 -1.1834038e-06 -0.0065574015 0 15259300 -0.0065574027 -0.0065574027 2.9483578e-07 2.5376217e-06 -4.9542735e-07 -1.157687e-06 -0.0065574027 0 15259400 -0.0065574038 -0.0065574038 2.8929105e-07 2.48568e-06 -4.8503404e-07 -1.1327729e-06 -0.0065574038 0 15259500 -0.0065574048 -0.0065574048 2.8386734e-07 2.4351725e-06 -4.7494067e-07 -1.1086298e-06 -0.0065574048 0 15259600 -0.0065574059 -0.0065574059 2.7856287e-07 2.386053e-06 -4.6513683e-07 -1.0852276e-06 -0.0065574059 0 15259700 -0.0065574069 -0.0065574069 2.7337573e-07 2.3382774e-06 -4.5561255e-07 -1.0625376e-06 -0.0065574069 0 15259800 -0.006557408 -0.006557408 2.6830401e-07 2.2918027e-06 -4.4635817e-07 -1.0405325e-06 -0.006557408 0 15259873 -0.0065574087 -0.0065574087 2.6472271e-07 2.2591233e-06 -4.3985697e-07 -1.0250982e-06 -0.0065574087 0 Loop time of 21.8467 on 1 procs for 4962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655729694909 -0.00655740867789 -0.00655740867789 Force two-norm initial, final = 2.73016e-05 3.148e-06 Force max component initial, final = 2.43211e-05 7.34735e-07 Final line search alpha, max atom move = 0.5 3.67368e-07 Iterations, force evaluations = 4962 4963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.854 | 19.854 | 19.854 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52127 | 0.52127 | 0.52127 | 0.0 | 2.39 Output | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Modify | 0.066688 | 0.066688 | 0.066688 | 0.0 | 0.31 Other | | 1.403 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15259873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15259873 -0.0065559011 -0.0065559011 0.0020699108 -0.002505767 0.0021179129 0.0065975865 -0.0065559011 0 15259900 -0.0065559046 -0.0065559046 4.3269633e-05 -0.0006905937 0.00022511413 0.00059528847 -0.0065559046 0 15260000 -0.0065559088 -0.0065559088 6.7929849e-07 5.8728416e-06 -4.0662813e-07 -3.428318e-06 -0.0065559088 0 15260100 -0.0065559128 -0.0065559128 6.7001543e-07 7.0493786e-06 -1.5354054e-06 -3.5039269e-06 -0.0065559128 0 15260200 -0.0065559166 -0.0065559166 6.601529e-07 6.8655767e-06 -1.4949489e-06 -3.390169e-06 -0.0065559166 0 15260300 -0.0065559203 -0.0065559203 6.5011877e-07 6.6843078e-06 -1.452478e-06 -3.2814734e-06 -0.0065559203 0 15260400 -0.0065559238 -0.0065559238 6.3995309e-07 6.5089303e-06 -1.4115624e-06 -3.1775087e-06 -0.0065559238 0 15260500 -0.0065559272 -0.0065559272 6.2968991e-07 6.3392396e-06 -1.3721437e-06 -3.0780262e-06 -0.0065559272 0 15260600 -0.0065559304 -0.0065559304 6.1936005e-07 6.1750294e-06 -1.3341568e-06 -2.9827924e-06 -0.0065559304 0 15260700 -0.0065559335 -0.0065559335 6.0899134e-07 6.0161016e-06 -1.2975397e-06 -2.8915878e-06 -0.0065559335 0 15260800 -0.0065559365 -0.0065559365 5.9860884e-07 5.8622658e-06 -1.2622335e-06 -2.8042058e-06 -0.0065559365 0 15260900 -0.0065559394 -0.0065559394 5.8823512e-07 5.7133393e-06 -1.2281823e-06 -2.7204516e-06 -0.0065559394 0 15261000 -0.0065559422 -0.0065559422 5.7789041e-07 5.5691463e-06 -1.195333e-06 -2.6401421e-06 -0.0065559422 0 15261100 -0.0065559449 -0.0065559449 5.6759285e-07 5.4295181e-06 -1.163635e-06 -2.5631046e-06 -0.0065559449 0 15261200 -0.0065559475 -0.0065559475 5.5735863e-07 5.2942923e-06 -1.1330402e-06 -2.4891762e-06 -0.0065559475 0 15261300 -0.00655595 -0.00655595 5.4720215e-07 5.163313e-06 -1.1035028e-06 -2.4182037e-06 -0.00655595 0 15261400 -0.0065559524 -0.0065559524 5.3713617e-07 5.0364302e-06 -1.0749795e-06 -2.3500422e-06 -0.0065559524 0 15261500 -0.0065559548 -0.0065559548 5.2717198e-07 4.9134997e-06 -1.0474286e-06 -2.2845552e-06 -0.0065559548 0 15261600 -0.006555957 -0.006555957 5.1731949e-07 4.7943829e-06 -1.0208106e-06 -2.2216138e-06 -0.006555957 0 15261700 -0.0065559592 -0.0065559592 5.0758737e-07 4.6789463e-06 -9.9508805e-07 -2.1610961e-06 -0.0065559592 0 15261800 -0.0065559613 -0.0065559613 4.9798313e-07 4.5670616e-06 -9.7022493e-07 -2.1028873e-06 -0.0065559613 0 15261900 -0.0065559634 -0.0065559634 4.8851327e-07 4.4586055e-06 -9.4618705e-07 -2.0468786e-06 -0.0065559634 0 15262000 -0.0065559654 -0.0065559654 4.7918332e-07 4.3534591e-06 -9.2294178e-07 -1.9929674e-06 -0.0065559654 0 15262100 -0.0065559673 -0.0065559673 4.6999792e-07 4.2515081e-06 -9.0045799e-07 -1.9410564e-06 -0.0065559673 0 15262200 -0.0065559692 -0.0065559692 4.6096099e-07 4.1526426e-06 -8.7870593e-07 -1.8910537e-06 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-0.0065559839 0 15263200 -0.0065559853 -0.0065559853 3.7917582e-07 3.3122286e-06 -6.9576816e-07 -1.478933e-06 -0.0065559853 0 15263300 -0.0065559867 -0.0065559867 3.7186453e-07 3.2411106e-06 -6.8044235e-07 -1.4450747e-06 -0.0065559867 0 15263400 -0.0065559881 -0.0065559881 3.6470803e-07 3.1720365e-06 -6.6557901e-07 -1.4123334e-06 -0.0065559881 0 15263500 -0.0065559894 -0.0065559894 3.5770478e-07 3.1049387e-06 -6.5116143e-07 -1.3806629e-06 -0.0065559894 0 15263600 -0.0065559907 -0.0065559907 3.5085309e-07 3.039752e-06 -6.3717362e-07 -1.3500191e-06 -0.0065559907 0 15263700 -0.006555992 -0.006555992 3.4415109e-07 2.9764138e-06 -6.2360022e-07 -1.3203603e-06 -0.006555992 0 15263800 -0.0065559932 -0.0065559932 3.3759679e-07 2.9148633e-06 -6.1042653e-07 -1.2916465e-06 -0.0065559932 0 15263900 -0.0065559945 -0.0065559945 3.3118809e-07 2.8550423e-06 -5.9763841e-07 -1.2638397e-06 -0.0065559945 0 15264000 -0.0065559956 -0.0065559956 3.2492277e-07 2.7968945e-06 -5.8522235e-07 -1.2369038e-06 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0 15269500 -0.0065560371 -0.0065560371 1.3317623e-07 1.1223187e-06 -2.3244311e-07 -4.9034694e-07 -0.0065560371 0 15269600 -0.0065560376 -0.0065560376 1.3144489e-07 1.1076034e-06 -2.2936834e-07 -4.8390038e-07 -0.0065560376 0 15269700 -0.0065560381 -0.0065560381 1.2974959e-07 1.0931901e-06 -2.2635675e-07 -4.7758457e-07 -0.0065560381 0 15269800 -0.0065560386 -0.0065560386 1.2808939e-07 1.0790708e-06 -2.2340664e-07 -4.7139598e-07 -0.0065560386 0 15269873 -0.0065560389 -0.0065560389 1.2689909e-07 1.0689449e-06 -2.2129093e-07 -4.6695667e-07 -0.0065560389 0 Loop time of 44.1929 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655590110276 -0.00655603891029 -0.006556038915 Force two-norm initial, final = 2.05568e-05 2.17022e-06 Force max component initial, final = 1.74303e-05 5.20277e-07 Final line search alpha, max atom move = 1 5.20277e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.673 | 39.673 | 39.673 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95032 | 0.95032 | 0.95032 | 0.0 | 2.15 Output | 0.019872 | 0.019872 | 0.019872 | 0.0 | 0.04 Modify | 0.13316 | 0.13316 | 0.13316 | 0.0 | 0.30 Other | | 3.417 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15269873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15269873 -0.0065547906 -0.0065547906 0.0017641735 -0.00097690804 0.0011309661 0.0051384624 -0.0065547906 0 15269900 -0.0065547922 -0.0065547922 3.6942378e-05 -0.00037429366 3.3538988e-05 0.00045158181 -0.0065547922 0 15270000 -0.0065547939 -0.0065547939 5.2454771e-07 3.7654212e-06 -4.6564763e-07 -1.7261305e-06 -0.0065547939 0 15270100 -0.0065547955 -0.0065547955 5.1405903e-07 4.2913536e-06 -9.1323528e-07 -1.8359413e-06 -0.0065547955 0 15270200 -0.0065547971 -0.0065547971 5.0363155e-07 4.1876438e-06 -8.9137102e-07 -1.7853781e-06 -0.0065547971 0 15270300 -0.0065547986 -0.0065547986 4.9338089e-07 4.085634e-06 -8.6872993e-07 -1.7367614e-06 -0.0065547986 0 15270400 -0.0065548001 -0.0065548001 4.8331165e-07 3.986779e-06 -8.4684025e-07 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-3.4383535e-07 -0.0065548585 0 15279500 -0.0065548589 -0.0065548589 1.036915e-07 8.2098913e-07 -1.7000284e-07 -3.3991181e-07 -0.0065548589 0 15279600 -0.0065548592 -0.0065548592 1.0249043e-07 8.1156477e-07 -1.680322e-07 -3.3606129e-07 -0.0065548592 0 15279700 -0.0065548595 -0.0065548595 1.0131335e-07 8.0232135e-07 -1.6609935e-07 -3.3228195e-07 -0.0065548595 0 15279800 -0.0065548598 -0.0065548598 1.0015966e-07 7.9325422e-07 -1.642033e-07 -3.2857194e-07 -0.0065548598 0 15279873 -0.0065548601 -0.0065548601 9.9331886e-08 7.8674396e-07 -1.6284189e-07 -3.2590642e-07 -0.0065548601 0 Loop time of 43.9846 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655479056548 -0.00655486004708 -0.00655486005019 Force two-norm initial, final = 1.47463e-05 1.76305e-06 Force max component initial, final = 1.35775e-05 4.05127e-07 Final line search alpha, max atom move = 1 4.05127e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.759 | 39.759 | 39.759 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1501 | 1.1501 | 1.1501 | 0.0 | 2.61 Output | 0.0035284 | 0.0035284 | 0.0035284 | 0.0 | 0.01 Modify | 0.07197 | 0.07197 | 0.07197 | 0.0 | 0.16 Other | | 3 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15279873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15279873 -0.0065544679 -0.0065544679 0.00055472487 -0.00060317014 0.00045768874 0.001809656 -0.0065544679 0 15279900 -0.0065544682 -0.0065544682 1.1747791e-05 -0.00016915338 3.9146491e-05 0.00016525026 -0.0065544682 0 15280000 -0.0065544688 -0.0065544688 2.8861733e-07 1.8012451e-06 -1.8198554e-07 -7.5340758e-07 -0.0065544688 0 15280100 -0.0065544693 -0.0065544693 2.8268478e-07 2.0712241e-06 -4.313208e-07 -7.9184891e-07 -0.0065544693 0 15280200 -0.0065544698 -0.0065544698 2.7674777e-07 2.0270294e-06 -4.2258354e-07 -7.7420259e-07 -0.0065544698 0 15280300 -0.0065544704 -0.0065544704 2.7096045e-07 1.9833405e-06 -4.1331467e-07 -7.5714451e-07 -0.0065544704 0 15280400 -0.0065544709 -0.0065544709 2.6532034e-07 1.9409263e-06 -4.0432381e-07 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-2.2110882e-07 -0.0065544953 0 15288600 -0.0065544955 -0.0065544955 7.3812486e-08 5.5476515e-07 -1.1442937e-07 -2.1889832e-07 -0.0065544955 0 15288700 -0.0065544957 -0.0065544957 7.3042807e-08 5.4910757e-07 -1.1325275e-07 -2.1672641e-07 -0.0065544957 0 15288800 -0.0065544959 -0.0065544959 7.228804e-08 5.4355388e-07 -1.1209764e-07 -2.1459212e-07 -0.0065544959 0 15288900 -0.0065544961 -0.0065544961 7.1547798e-08 5.3810141e-07 -1.109635e-07 -2.1249452e-07 -0.0065544961 0 15289000 -0.0065544962 -0.0065544962 7.0821696e-08 5.3274762e-07 -1.0984981e-07 -2.1043272e-07 -0.0065544962 0 15289100 -0.0065544964 -0.0065544964 7.0109395e-08 5.2749004e-07 -1.0875603e-07 -2.0840582e-07 -0.0065544964 0 15289200 -0.0065544966 -0.0065544966 6.9410517e-08 5.2232623e-07 -1.0768169e-07 -2.0641299e-07 -0.0065544966 0 15289300 -0.0065544968 -0.0065544968 6.8724731e-08 5.1725388e-07 -1.0662629e-07 -2.0445339e-07 -0.0065544968 0 15289400 -0.006554497 -0.006554497 6.8051713e-08 5.1227074e-07 -1.0558936e-07 -2.0252624e-07 -0.006554497 0 15289500 -0.0065544972 -0.0065544972 6.7391119e-08 5.0737456e-07 -1.0457046e-07 -2.0063074e-07 -0.0065544972 0 15289600 -0.0065544973 -0.0065544973 6.6742659e-08 5.0256325e-07 -1.0356913e-07 -1.9876615e-07 -0.0065544973 0 15289700 -0.0065544975 -0.0065544975 6.6106013e-08 4.9783472e-07 -1.0258495e-07 -1.9693173e-07 -0.0065544975 0 15289800 -0.0065544977 -0.0065544977 6.5480886e-08 4.9318693e-07 -1.0161749e-07 -1.9512678e-07 -0.0065544977 0 15289873 -0.0065544978 -0.0065544978 6.5031652e-08 4.8984392e-07 -1.0092158e-07 -1.9382738e-07 -0.0065544978 0 Loop time of 43.8584 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655446787659 -0.00655449780481 -0.00655449780654 Force two-norm initial, final = 5.70821e-06 1.31335e-06 Force max component initial, final = 4.78228e-06 2.76297e-07 Final line search alpha, max atom move = 1 2.76297e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.192 | 39.192 | 39.192 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9501 | 0.9501 | 0.9501 | 0.0 | 2.17 Output | 0.044274 | 0.044274 | 0.044274 | 0.0 | 0.10 Modify | 0.092449 | 0.092449 | 0.092449 | 0.0 | 0.21 Other | | 3.579 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15289873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15289873 -0.0065546989 -0.0065546989 -0.00027844547 0.0001916514 -0.00018872208 -0.00083826572 -0.0065546989 0 15289900 -0.006554699 -0.006554699 -5.7750081e-06 6.6240291e-05 -8.560877e-06 -7.5004438e-05 -0.006554699 0 15290000 -0.0065546992 -0.0065546992 -1.8537889e-08 9.0525172e-08 -8.5631066e-08 -6.0507772e-08 -0.0065546992 0 15290100 -0.0065546993 -0.0065546993 -1.6888968e-08 -1.4719344e-08 5.1992646e-11 -3.5999552e-08 -0.0065546993 0 15290200 -0.0065546995 -0.0065546995 -1.5250086e-08 -6.1196093e-09 -1.3970541e-09 -3.8233594e-08 -0.0065546995 0 15290300 -0.0065546996 -0.0065546996 -1.3670894e-08 2.4359436e-09 -3.0674058e-09 -4.0381218e-08 -0.0065546996 0 15290400 -0.0065546998 -0.0065546998 -1.2149524e-08 1.0672409e-08 -4.6759894e-09 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-3.7638077e-08 -7.5382404e-08 -0.0065547092 0 15299500 -0.0065547093 -0.0065547093 2.3697834e-08 1.8379514e-07 -3.7555719e-08 -7.5145921e-08 -0.0065547093 0 15299600 -0.0065547094 -0.0065547094 2.3683586e-08 1.8342914e-07 -3.7471239e-08 -7.4907145e-08 -0.0065547094 0 15299700 -0.0065547095 -0.0065547095 2.3667181e-08 1.8305245e-07 -3.7384731e-08 -7.4666174e-08 -0.0065547095 0 15299800 -0.0065547095 -0.0065547095 2.3648693e-08 1.8266551e-07 -3.7296276e-08 -7.442315e-08 -0.0065547095 0 15299873 -0.0065547096 -0.0065547096 2.3633923e-08 1.8237682e-07 -3.7230535e-08 -7.4244516e-08 -0.0065547096 0 Loop time of 43.9583 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655469894516 -0.00655470960263 -0.00655470960338 Force two-norm initial, final = 2.63656e-06 8.66317e-07 Force max component initial, final = 2.21533e-06 1.63656e-07 Final line search alpha, max atom move = 1 1.63656e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.547 | 39.547 | 39.547 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94263 | 0.94263 | 0.94263 | 0.0 | 2.14 Output | 0.0035052 | 0.0035052 | 0.0035052 | 0.0 | 0.01 Modify | 0.06805 | 0.06805 | 0.06805 | 0.0 | 0.15 Other | | 3.397 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15299873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15299873 -0.0065554787 -0.0065554787 -0.0010784623 0.00095578052 -0.00081138531 -0.0033797822 -0.0065554787 0 15299900 -0.0065554793 -0.0065554793 -2.2664812e-05 0.00029362814 -5.4850597e-05 -0.00030677198 -0.0065554793 0 15300000 -0.0065554797 -0.0065554797 -3.7274811e-07 -1.4131327e-06 -5.9594723e-08 3.5448311e-07 -0.0065554797 0 15300100 -0.00655548 -0.00655548 -3.6141238e-07 -1.890699e-06 3.5284159e-07 4.5362028e-07 -0.00655548 0 15300200 -0.0065554803 -0.0065554803 -3.5018102e-07 -1.8378541e-06 3.4433449e-07 4.4297655e-07 -0.0065554803 0 15300300 -0.0065554807 -0.0065554807 -3.3934477e-07 -1.7852748e-06 3.3474455e-07 4.3249592e-07 -0.0065554807 0 15300400 -0.0065554809 -0.0065554809 -3.2888892e-07 -1.7342645e-06 3.2541768e-07 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15309500 -0.0065554884 -0.0065554884 -2.7120698e-08 -1.4011606e-07 2.5835845e-08 3.2918121e-08 -0.0065554884 0 15309600 -0.0065554884 -0.0065554884 -2.6439604e-08 -1.362927e-07 2.5109376e-08 3.1864508e-08 -0.0065554884 0 15309700 -0.0065554885 -0.0065554885 -2.5775616e-08 -1.325658e-07 2.4401395e-08 3.0837558e-08 -0.0065554885 0 15309800 -0.0065554885 -0.0065554885 -2.5128254e-08 -1.2893273e-07 2.3711396e-08 2.9836572e-08 -0.0065554885 0 15309873 -0.0065554885 -0.0065554885 -2.466591e-08 -1.2633835e-07 2.3218776e-08 2.9121842e-08 -0.0065554885 0 Loop time of 43.8725 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655547867011 -0.00655548850015 -0.00655548850043 Force two-norm initial, final = 9.72214e-06 5.23873e-07 Force max component initial, final = 8.93181e-06 7.8789e-08 Final line search alpha, max atom move = 1 7.8789e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90919 | 0.90919 | 0.90919 | 0.0 | 2.07 Output | 0.044257 | 0.044257 | 0.044257 | 0.0 | 0.10 Modify | 0.031181 | 0.031181 | 0.031181 | 0.0 | 0.07 Other | | 3.396 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15309873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15309873 -0.0065567803 -0.0065567803 -0.0018102887 0.0016833743 -0.0014079483 -0.0057062921 -0.0065567803 0 15309900 -0.0065567822 -0.0065567822 -3.813564e-05 0.00050930397 -0.00010303047 -0.00052068042 -0.0065567822 0 15310000 -0.0065567833 -0.0065567833 -7.3570299e-07 -2.5305056e-06 -1.5646309e-07 4.7985972e-07 -0.0065567833 0 15310100 -0.0065567843 -0.0065567843 -7.1392955e-07 -3.3807943e-06 5.7690728e-07 6.6209839e-07 -0.0065567843 0 15310200 -0.0065567853 -0.0065567853 -6.924232e-07 -3.2960595e-06 5.6535849e-07 6.5343143e-07 -0.0065567853 0 15310300 -0.0065567862 -0.0065567862 -6.7171012e-07 -3.2114037e-06 5.517522e-07 6.4452116e-07 -0.0065567862 0 15310400 -0.0065567871 -0.0065567871 -6.5175789e-07 -3.1291456e-06 5.3846502e-07 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-0.0065568074 0 15319500 -0.0065568074 -0.0065568074 -8.1837778e-08 -4.3319764e-07 7.5410998e-08 1.1227331e-07 -0.0065568074 0 15319600 -0.0065568075 -0.0065568075 -8.0462781e-08 -4.2584134e-07 7.4102952e-08 1.1035004e-07 -0.0065568075 0 15319700 -0.0065568075 -0.0065568075 -7.9119267e-08 -4.1865094e-07 7.2824597e-08 1.0846854e-07 -0.0065568075 0 15319800 -0.0065568076 -0.0065568076 -7.7806367e-08 -4.1162207e-07 7.1575145e-08 1.0662782e-07 -0.0065568076 0 15319873 -0.0065568076 -0.0065568076 -7.6866812e-08 -4.0659056e-07 7.0680858e-08 1.0530927e-07 -0.0065568076 0 Loop time of 43.8819 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655678027399 -0.00655680759237 -0.00655680759281 Force two-norm initial, final = 1.65077e-05 6.63917e-07 Force max component initial, final = 1.5079e-05 1.41402e-07 Final line search alpha, max atom move = 1 1.41402e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.134 | 39.134 | 39.134 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95451 | 0.95451 | 0.95451 | 0.0 | 2.18 Output | 0.0034308 | 0.0034308 | 0.0034308 | 0.0 | 0.01 Modify | 0.031196 | 0.031196 | 0.031196 | 0.0 | 0.07 Other | | 3.759 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15319873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15319873 -0.0065586721 -0.0065586721 -0.002611054 0.0023083616 -0.0023587529 -0.0077827706 -0.0065586721 0 15319900 -0.0065586758 -0.0065586758 -5.4881588e-05 0.00073268919 -0.00019962096 -0.000697713 -0.0065586758 0 15320000 -0.0065586781 -0.0065586781 -1.0751188e-06 -3.0474375e-06 -5.3040261e-07 3.5248384e-07 -0.0065586781 0 15320100 -0.0065586802 -0.0065586802 -1.0433552e-06 -4.3615737e-06 6.1900917e-07 6.1249903e-07 -0.0065586802 0 15320200 -0.0065586823 -0.0065586823 -1.0119603e-06 -4.2591547e-06 6.0941981e-07 6.1385407e-07 -0.0065586823 0 15320300 -0.0065586842 -0.0065586842 -9.8176755e-07 -4.1559648e-06 5.9641917e-07 6.1424299e-07 -0.0065586842 0 15320400 -0.0065586861 -0.0065586861 -9.5272534e-07 -4.0555835e-06 5.8365116e-07 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-0.0065587323 -0.0065587323 -1.5701853e-07 -7.6197352e-07 1.1316671e-07 1.7775123e-07 -0.0065587323 0 15328700 -0.0065587325 -0.0065587325 -1.5455441e-07 -7.4992386e-07 1.1132229e-07 1.7493835e-07 -0.0065587325 0 15328800 -0.0065587327 -0.0065587327 -1.5214683e-07 -7.3814274e-07 1.0951908e-07 1.7218318e-07 -0.0065587327 0 15328900 -0.0065587328 -0.0065587328 -1.4979421e-07 -7.2662317e-07 1.0775602e-07 1.6948452e-07 -0.0065587328 0 15329000 -0.006558733 -0.006558733 -1.4749505e-07 -7.1535837e-07 1.0603209e-07 1.6684114e-07 -0.006558733 0 15329100 -0.0065587331 -0.0065587331 -1.4524784e-07 -7.0434173e-07 1.0434631e-07 1.642519e-07 -0.0065587331 0 15329200 -0.0065587333 -0.0065587333 -1.4305116e-07 -6.9356682e-07 1.0269771e-07 1.6171562e-07 -0.0065587333 0 15329300 -0.0065587334 -0.0065587334 -1.4090364e-07 -6.8302741e-07 1.0108532e-07 1.5923116e-07 -0.0065587334 0 15329400 -0.0065587336 -0.0065587336 -1.3880393e-07 -6.7271745e-07 9.9508274e-08 1.5679738e-07 -0.0065587336 0 15329500 -0.0065587337 -0.0065587337 -1.3675071e-07 -6.6263103e-07 9.7965648e-08 1.5441324e-07 -0.0065587337 0 15329600 -0.0065587339 -0.0065587339 -1.3474274e-07 -6.527624e-07 9.6456571e-08 1.520776e-07 -0.0065587339 0 15329700 -0.006558734 -0.006558734 -1.3277881e-07 -6.4310604e-07 9.4980207e-08 1.497894e-07 -0.006558734 0 15329800 -0.0065587341 -0.0065587341 -1.3085772e-07 -6.3365649e-07 9.3535731e-08 1.4754762e-07 -0.0065587341 0 15329873 -0.0065587342 -0.0065587342 -1.294817e-07 -6.268859e-07 9.2500942e-08 1.4593985e-07 -0.0065587342 0 Loop time of 43.7744 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655867212055 -0.00655873424375 -0.00655873424511 Force two-norm initial, final = 2.28587e-05 1.16561e-06 Force max component initial, final = 2.05635e-05 2.87976e-07 Final line search alpha, max atom move = 1 2.87976e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.711 | 39.711 | 39.711 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95919 | 0.95919 | 0.95919 | 0.0 | 2.19 Output | 0.040095 | 0.040095 | 0.040095 | 0.0 | 0.09 Modify | 0.031232 | 0.031232 | 0.031232 | 0.0 | 0.07 Other | | 3.033 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15329873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15329873 -0.0065608439 -0.0065608439 -0.0029189631 0.0029996363 -0.0025310318 -0.0092254938 -0.0065608439 0 15329900 -0.0065608492 -0.0065608492 -6.1456534e-05 0.00088771457 -0.00022199368 -0.00085009049 -0.0065608492 0 15330000 -0.0065608527 -0.0065608527 -1.305566e-06 -2.9848552e-06 -9.296305e-07 -2.2123288e-09 -0.0065608527 0 15330100 -0.0065608561 -0.0065608561 -1.266859e-06 -4.5838135e-06 4.3710764e-07 3.461288e-07 -0.0065608561 0 15330200 -0.0065608593 -0.0065608593 -1.2288037e-06 -4.4813279e-06 4.3375292e-07 3.6116388e-07 -0.0065608593 0 15330300 -0.0065608623 -0.0065608623 -1.1922429e-06 -4.3772975e-06 4.2611493e-07 3.7445395e-07 -0.0065608623 0 15330400 -0.0065608652 -0.0065608652 -1.1571099e-06 -4.2760176e-06 4.1851551e-07 3.8617238e-07 -0.0065608652 0 15330500 -0.006560868 -0.006560868 -1.1233383e-06 -4.1774238e-06 4.1097493e-07 3.96434e-07 -0.006560868 0 15330600 -0.0065608707 -0.0065608707 -1.0908651e-06 -4.0814417e-06 4.0350021e-07 4.0534638e-07 -0.0065608707 0 15330700 -0.0065608733 -0.0065608733 -1.0596305e-06 -3.9879993e-06 3.9609765e-07 4.1301e-07 -0.0065608733 0 15330800 -0.0065608757 -0.0065608757 -1.0295782e-06 -3.8970262e-06 3.8877285e-07 4.1951867e-07 -0.0065608757 0 15330900 -0.0065608781 -0.0065608781 -1.0006545e-06 -3.8084543e-06 3.815308e-07 4.2496002e-07 -0.0065608781 0 15331000 -0.0065608804 -0.0065608804 -9.7280846e-07 -3.7222171e-06 3.743759e-07 4.2941583e-07 -0.0065608804 0 15331100 -0.0065608826 -0.0065608826 -9.4599194e-07 -3.6382503e-06 3.6731203e-07 4.3296246e-07 -0.0065608826 0 15331200 -0.0065608847 -0.0065608847 -9.2015914e-07 -3.5564912e-06 3.6034255e-07 4.3567118e-07 -0.0065608847 0 15331300 -0.0065608867 -0.0065608867 -8.9526665e-07 -3.4768788e-06 3.5347041e-07 4.3760842e-07 -0.0065608867 0 15331400 -0.0065608886 -0.0065608886 -8.7127323e-07 -3.399354e-06 3.4669806e-07 4.3883622e-07 -0.0065608886 0 15331500 -0.0065608905 -0.0065608905 -8.481397e-07 -3.3238591e-06 3.4002767e-07 4.3941236e-07 -0.0065608905 0 15331600 -0.0065608923 -0.0065608923 -8.2582887e-07 -3.2503383e-06 3.3346095e-07 4.3939075e-07 -0.0065608923 0 15331700 -0.006560894 -0.006560894 -8.0430541e-07 -3.1787372e-06 3.2699935e-07 4.3882162e-07 -0.006560894 0 15331800 -0.0065608957 -0.0065608957 -7.8353569e-07 -3.1090028e-06 3.2064398e-07 4.3775177e-07 -0.0065608957 0 15331900 -0.0065608973 -0.0065608973 -7.634878e-07 -3.0410839e-06 3.143957e-07 4.3622479e-07 -0.0065608973 0 15332000 -0.0065608988 -0.0065608988 -7.4413133e-07 -2.9749304e-06 3.082551e-07 4.3428126e-07 -0.0065608988 0 15332100 -0.0065609003 -0.0065609003 -7.2543741e-07 -2.9104937e-06 3.0222252e-07 4.3195895e-07 -0.0065609003 0 15332200 -0.0065609018 -0.0065609018 -7.0737852e-07 -2.8477267e-06 2.9629815e-07 4.2929301e-07 -0.0065609018 0 15332300 -0.0065609032 -0.0065609032 -6.8992849e-07 -2.7865834e-06 2.9048189e-07 4.2631609e-07 -0.0065609032 0 15332400 -0.0065609045 -0.0065609045 -6.7306239e-07 -2.7270193e-06 2.8477354e-07 4.2305861e-07 -0.0065609045 0 15332500 -0.0065609058 -0.0065609058 -6.567565e-07 -2.668991e-06 2.791727e-07 4.1954878e-07 -0.0065609058 0 15332600 -0.0065609071 -0.0065609071 -6.4098818e-07 -2.6124562e-06 2.7367887e-07 4.1581282e-07 -0.0065609071 0 15332700 -0.0065609083 -0.0065609083 -6.2573589e-07 -2.5573741e-06 2.6829134e-07 4.1187506e-07 -0.0065609083 0 15332800 -0.0065609095 -0.0065609095 -6.1097909e-07 -2.5037047e-06 2.6300935e-07 4.0775809e-07 -0.0065609095 0 15332900 -0.0065609106 -0.0065609106 -5.9669818e-07 -2.4514094e-06 2.57832e-07 4.0348285e-07 -0.0065609106 0 15333000 -0.0065609117 -0.0065609117 -5.8287447e-07 -2.4004504e-06 2.527583e-07 3.9906872e-07 -0.0065609117 0 15333100 -0.0065609128 -0.0065609128 -5.6949015e-07 -2.3507913e-06 2.4778717e-07 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-0.006560945 0 15338600 -0.0065609453 -0.0065609453 -2.0668116e-07 -8.7989118e-07 9.1014835e-08 1.6883288e-07 -0.0065609453 0 15338700 -0.0065609457 -0.0065609457 -2.037134e-07 -8.6695211e-07 8.9587237e-08 1.6622468e-07 -0.0065609457 0 15338800 -0.006560946 -0.006560946 -2.0081176e-07 -8.5429244e-07 8.8190601e-08 1.6366655e-07 -0.006560946 0 15338900 -0.0065609463 -0.0065609463 -1.979744e-07 -8.4190507e-07 8.6824187e-08 1.6115767e-07 -0.0065609463 0 15339000 -0.0065609467 -0.0065609467 -1.9519956e-07 -8.2978309e-07 8.548726e-08 1.5869716e-07 -0.0065609467 0 15339100 -0.006560947 -0.006560947 -1.9248549e-07 -8.1791977e-07 8.4179092e-08 1.562842e-07 -0.006560947 0 15339200 -0.0065609473 -0.0065609473 -1.8983056e-07 -8.0630857e-07 8.2898999e-08 1.5391789e-07 -0.0065609473 0 15339300 -0.0065609476 -0.0065609476 -1.8723313e-07 -7.9494313e-07 8.1646294e-08 1.5159743e-07 -0.0065609476 0 15339400 -0.0065609479 -0.0065609479 -1.8469167e-07 -7.8381727e-07 8.0420312e-08 1.4932196e-07 -0.0065609479 0 15339500 -0.0065609482 -0.0065609482 -1.8220462e-07 -7.7292494e-07 7.9220427e-08 1.4709064e-07 -0.0065609482 0 15339600 -0.0065609486 -0.0065609486 -1.7977057e-07 -7.6226032e-07 7.8045979e-08 1.4490264e-07 -0.0065609486 0 15339700 -0.0065609489 -0.0065609489 -1.7738807e-07 -7.518177e-07 7.6896357e-08 1.4275713e-07 -0.0065609489 0 15339800 -0.0065609492 -0.0065609492 -1.7505575e-07 -7.4159154e-07 7.5770975e-08 1.4065331e-07 -0.0065609492 0 15339873 -0.0065609494 -0.0065609494 -1.7338409e-07 -7.3426004e-07 7.4964403e-08 1.3914338e-07 -0.0065609494 0 Loop time of 43.8825 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656084385561 -0.00656094936294 -0.00656094936588 Force two-norm initial, final = 2.71629e-05 1.71464e-06 Force max component initial, final = 2.43709e-05 4.22679e-07 Final line search alpha, max atom move = 1 4.22679e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.227 | 1.227 | 1.227 | 0.0 | 2.80 Output | 0.040195 | 0.040195 | 0.040195 | 0.0 | 0.09 Modify | 0.047568 | 0.047568 | 0.047568 | 0.0 | 0.11 Other | | 3.201 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15339873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15339873 -0.0065631673 -0.0065631673 -0.0030222948 0.0039124993 -0.0029681588 -0.010011225 -0.0065631673 0 15339900 -0.0065631741 -0.0065631741 -6.3616699e-05 0.0010717815 -0.0003199344 -0.00094269723 -0.0065631741 0 15340000 -0.0065631787 -0.0065631787 -1.3969966e-06 -2.0114881e-06 -1.7342663e-06 -4.4523535e-07 -0.0065631787 0 15340100 -0.006563183 -0.006563183 -1.3557652e-06 -4.0519937e-06 1.507526e-08 -3.0377116e-08 -0.006563183 0 15340200 -0.0065631871 -0.0065631871 -1.315208e-06 -3.9658452e-06 2.2865121e-08 -2.6440557e-09 -0.0065631871 0 15340300 -0.0065631911 -0.0065631911 -1.2762745e-06 -3.8765862e-06 2.5004056e-08 2.2758478e-08 -0.0065631911 0 15340400 -0.0065631949 -0.0065631949 -1.2388908e-06 -3.7896518e-06 2.6907063e-08 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9.5202071e-08 -0.0065633131 0 15349500 -0.0065633136 -0.0065633136 -2.123451e-07 -7.388922e-07 8.2759225e-09 9.3580973e-08 -0.0065633136 0 15349600 -0.0065633141 -0.0065633141 -2.0974793e-07 -7.2929056e-07 8.0563399e-09 9.1990413e-08 -0.0065633141 0 15349700 -0.0065633146 -0.0065633146 -2.07204e-07 -7.1988363e-07 7.8417304e-09 9.0429901e-08 -0.0065633146 0 15349800 -0.0065633151 -0.0065633151 -2.0471187e-07 -7.1066664e-07 7.6320149e-09 8.8899008e-08 -0.0065633151 0 15349873 -0.0065633155 -0.0065633155 -2.0292456e-07 -7.040555e-07 7.481937e-09 8.77999e-08 -0.0065633155 0 Loop time of 43.8388 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656316729878 -0.00656331546794 -0.00656331547285 Force two-norm initial, final = 3.02342e-05 2.21686e-06 Force max component initial, final = 2.6441e-05 5.35532e-07 Final line search alpha, max atom move = 1 5.35532e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.531 | 39.531 | 39.531 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99071 | 0.99071 | 0.99071 | 0.0 | 2.26 Output | 0.02394 | 0.02394 | 0.02394 | 0.0 | 0.05 Modify | 0.071863 | 0.071863 | 0.071863 | 0.0 | 0.16 Other | | 3.221 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15349873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15349873 -0.0065656627 -0.0065656627 -0.0031704953 0.0039481703 -0.0034053985 -0.010054258 -0.0065656627 0 15349900 -0.0065656698 -0.0065656698 -6.6430039e-05 0.0011182878 -0.00037913334 -0.00093844453 -0.0065656698 0 15350000 -0.0065656749 -0.0065656749 -1.3363099e-06 -6.8601505e-07 -2.5108391e-06 -8.1207559e-07 -0.0065656749 0 15350100 -0.0065656797 -0.0065656797 -1.2970172e-06 -2.9144724e-06 -6.054154e-07 -3.7116368e-07 -0.0065656797 0 15350200 -0.0065656844 -0.0065656844 -1.2585642e-06 -2.8554766e-06 -5.8400709e-07 -3.3620885e-07 -0.0065656844 0 15350300 -0.0065656888 -0.0065656888 -1.2216767e-06 -2.7922631e-06 -5.6894266e-07 -3.038244e-07 -0.0065656888 0 15350400 -0.0065656931 -0.0065656931 -1.1862819e-06 -2.7307119e-06 -5.544267e-07 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-0.0065658378 -0.0065658378 -2.2543475e-07 -5.7420068e-07 -1.1554836e-07 1.3444799e-08 -0.0065658378 0 15359500 -0.0065658385 -0.0065658385 -2.229083e-07 -5.6711116e-07 -1.1424149e-07 1.2627745e-08 -0.0065658385 0 15359600 -0.0065658392 -0.0065658392 -2.204321e-07 -5.6016276e-07 -1.1296006e-07 1.1826512e-08 -0.0065658392 0 15359700 -0.0065658399 -0.0065658399 -2.1800483e-07 -5.5335205e-07 -1.1170344e-07 1.1041002e-08 -0.0065658399 0 15359800 -0.0065658406 -0.0065658406 -2.1562519e-07 -5.4667569e-07 -1.1047101e-07 1.0271139e-08 -0.0065658406 0 15359873 -0.0065658411 -0.0065658411 -2.1391742e-07 -5.4188494e-07 -1.0958626e-07 9.7189506e-09 -0.0065658411 0 Loop time of 43.8661 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656566270555 -0.00656584107331 -0.00656584108015 Force two-norm initial, final = 3.07593e-05 2.61658e-06 Force max component initial, final = 2.65487e-05 6.16045e-07 Final line search alpha, max atom move = 1 6.16045e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86036 | 0.86036 | 0.86036 | 0.0 | 1.96 Output | 0.0035055 | 0.0035055 | 0.0035055 | 0.0 | 0.01 Modify | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.02 Other | | 3.576 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15359873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15359873 -0.006567946 -0.006567946 -0.0027980711 0.0043681299 -0.003888144 -0.0088741992 -0.006567946 0 15359900 -0.0065679524 -0.0065679524 -5.8462107e-05 0.0011748026 -0.00051614383 -0.0008340451 -0.0065679524 0 15360000 -0.0065679571 -0.0065679571 -1.0824085e-06 1.1509581e-06 -3.476236e-06 -9.2194759e-07 -0.0065679571 0 15360100 -0.0065679614 -0.0065679614 -1.0516392e-06 -1.370649e-06 -1.2796012e-06 -5.0466749e-07 -0.0065679614 0 15360200 -0.0065679656 -0.0065679656 -1.0215474e-06 -1.3465179e-06 -1.2443556e-06 -4.737686e-07 -0.0065679656 0 15360300 -0.0065679697 -0.0065679697 -9.9268619e-07 -1.316585e-06 -1.2164137e-06 -4.450599e-07 -0.0065679697 0 15360400 -0.0065679736 -0.0065679736 -9.6499778e-07 -1.2874849e-06 -1.1892966e-06 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-2.9535591e-07 -2.7213512e-07 -6.8272953e-08 -0.0065681189 0 15369400 -0.0065681198 -0.0065681198 -2.0981072e-07 -2.9200167e-07 -2.6905262e-07 -6.8377852e-08 -0.0065681198 0 15369500 -0.0065681206 -0.0065681206 -2.0774019e-07 -2.8871249e-07 -2.6602991e-07 -6.8478161e-08 -0.0065681206 0 15369600 -0.0065681214 -0.0065681214 -2.057087e-07 -2.8548679e-07 -2.6306553e-07 -6.8573789e-08 -0.0065681214 0 15369700 -0.0065681222 -0.0065681222 -2.0371522e-07 -2.8232303e-07 -2.6015804e-07 -6.86646e-08 -0.0065681222 0 15369800 -0.006568123 -0.006568123 -2.0175879e-07 -2.7921973e-07 -2.573061e-07 -6.8750549e-08 -0.006568123 0 15369873 -0.0065681236 -0.0065681236 -2.0035343e-07 -2.7699165e-07 -2.5525848e-07 -6.881017e-08 -0.0065681236 0 Loop time of 44.014 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656794600681 -0.00656812360324 -0.0065681236112 Force two-norm initial, final = 2.88691e-05 2.82021e-06 Force max component initial, final = 2.34273e-05 6.40892e-07 Final line search alpha, max atom move = 1 6.40892e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.652 | 39.652 | 39.652 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79108 | 0.79108 | 0.79108 | 0.0 | 1.80 Output | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.05 Modify | 0.047658 | 0.047658 | 0.047658 | 0.0 | 0.11 Other | | 3.5 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15369873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15369873 -0.0065696284 -0.0065696284 -0.0019578733 0.0042141945 -0.0038077322 -0.0062800821 -0.0065696284 0 15369900 -0.0065696327 -0.0065696327 -4.0885601e-05 0.0010613134 -0.00058582071 -0.00059814949 -0.0065696327 0 15370000 -0.0065696358 -0.0065696358 -6.9182788e-07 2.4143722e-06 -3.805075e-06 -6.8478087e-07 -0.0065696358 0 15370100 -0.0065696387 -0.0065696387 -6.7400629e-07 -2.6910898e-08 -1.6337606e-06 -3.6134732e-07 -0.0065696387 0 15370200 -0.0065696415 -0.0065696415 -6.5673912e-07 -3.1915962e-08 -1.5932059e-06 -3.4509554e-07 -0.0065696415 0 15370300 -0.0065696442 -0.0065696442 -6.4015758e-07 -3.0576627e-08 -1.5597832e-06 -3.3011295e-07 -0.0065696442 0 15370400 -0.0065696468 -0.0065696468 -6.242293e-07 -2.932237e-08 -1.5272711e-06 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Force two-norm initial, final = 2.30181e-05 2.75131e-06 Force max component initial, final = 1.65757e-05 5.89761e-07 Final line search alpha, max atom move = 1 5.89761e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.324 | 39.324 | 39.324 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1584 | 1.1584 | 1.1584 | 0.0 | 2.65 Output | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.05 Modify | 0.031293 | 0.031293 | 0.031293 | 0.0 | 0.07 Other | | 3.132 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15379873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15379873 -0.0065702818 -0.0065702818 -0.00062561551 0.003970152 -0.0036827451 -0.0021642534 -0.0065702818 0 15379900 -0.006570284 -0.006570284 -1.3408879e-05 0.00087169648 -0.00069337789 -0.00021854523 -0.006570284 0 15380000 -0.0065702852 -0.0065702852 -2.8460073e-07 2.6509175e-06 -3.224968e-06 -2.7975167e-07 -0.0065702852 0 15380100 -0.0065702864 -0.0065702864 -2.7962743e-07 4.1416694e-07 -1.1307477e-06 -1.2230152e-07 -0.0065702864 0 15380200 -0.0065702875 -0.0065702875 -2.7501099e-07 4.0034999e-07 -1.1044831e-06 -1.2089985e-07 -0.0065702875 0 15380300 -0.0065702886 -0.0065702886 -2.7054236e-07 3.9272974e-07 -1.084525e-06 -1.1983185e-07 -0.0065702886 0 15380400 -0.0065702897 -0.0065702897 -2.6621488e-07 3.8530927e-07 -1.0650922e-06 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max component initial, final = 1.04774e-05 4.53374e-07 Final line search alpha, max atom move = 1 4.53374e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.55 | 39.55 | 39.55 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9831 | 0.9831 | 0.9831 | 0.0 | 2.25 Output | 0.044203 | 0.044203 | 0.044203 | 0.0 | 0.10 Modify | 0.072004 | 0.072004 | 0.072004 | 0.0 | 0.16 Other | | 3.137 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15389873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15389873 -0.0065695558 -0.0065695558 0.0011094084 0.0033686198 -0.0033084557 0.003268061 -0.0065695558 0 15389900 -0.0065695577 -0.0065695577 2.2103022e-05 0.00056181377 -0.00078291093 0.00028740623 -0.0065695577 0 15390000 -0.0065695584 -0.0065695584 -5.5348221e-09 1.3199308e-06 -1.0467997e-06 -2.8973557e-07 -0.0065695584 0 15390100 -0.0065695591 -0.0065695591 -6.0014811e-09 -4.3730599e-07 7.6453513e-07 -3.4523358e-07 -0.0065695591 0 15390200 -0.0065695597 -0.0065695597 -6.855151e-09 -4.2691168e-07 7.4144791e-07 -3.3510168e-07 -0.0065695597 0 15390300 -0.0065695603 -0.0065695603 -7.7325726e-09 -4.1205312e-07 7.143986e-07 -3.255432e-07 -0.0065695603 0 15390400 -0.0065695609 -0.0065695609 -8.6285275e-09 -3.9766279e-07 6.8817222e-07 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15399400 -0.0065695969 -0.0065695969 -5.0328951e-08 2.3164366e-08 -9.1729499e-08 -8.2421719e-08 -0.0065695969 0 15399500 -0.0065695972 -0.0065695972 -5.0373874e-08 2.4015161e-08 -9.3263036e-08 -8.1873748e-08 -0.0065695972 0 15399600 -0.0065695975 -0.0065695975 -5.0414746e-08 2.4840031e-08 -9.4747151e-08 -8.1337117e-08 -0.0065695975 0 15399700 -0.0065695978 -0.0065695978 -5.0451683e-08 2.5639729e-08 -9.618329e-08 -8.0811487e-08 -0.0065695978 0 15399800 -0.0065695982 -0.0065695982 -5.0484813e-08 2.6414964e-08 -9.7572846e-08 -8.0296555e-08 -0.0065695982 0 15399873 -0.0065695984 -0.0065695984 -5.0506651e-08 2.6965852e-08 -9.8558571e-08 -7.9927234e-08 -0.0065695984 0 Loop time of 43.7701 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656955575998 -0.00656959838193 -0.0065695983851 Force two-norm initial, final = 1.53824e-05 1.78146e-06 Force max component initial, final = 8.88945e-06 3.25964e-07 Final line search alpha, max atom move = 1 3.25964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.7 | 39.7 | 39.7 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69017 | 0.69017 | 0.69017 | 0.0 | 1.58 Output | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 0.01 Modify | 0.068067 | 0.068067 | 0.068067 | 0.0 | 0.16 Other | | 3.309 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15399873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15399873 -0.006567312 -0.006567312 0.003037492 0.0024287886 -0.0027174276 0.009401115 -0.006567312 0 15399900 -0.0065673171 -0.0065673171 6.1570825e-05 0.00016249607 -0.00083782896 0.00086004537 -0.0065673171 0 15400000 -0.0065673203 -0.0065673203 8.5103582e-08 -1.0373845e-06 2.815514e-06 -1.5228188e-06 -0.0065673203 0 15400100 -0.0065673233 -0.0065673233 9.1784553e-08 -2.0909585e-06 4.1441816e-06 -1.7778694e-06 -0.0065673233 0 15400200 -0.0065673261 -0.0065673261 9.7627948e-08 -2.0297072e-06 4.027778e-06 -1.705187e-06 -0.0065673261 0 15400300 -0.0065673288 -0.0065673288 1.0274471e-07 -1.9673465e-06 3.9117268e-06 -1.6361462e-06 -0.0065673288 0 15400400 -0.0065673313 -0.0065673313 1.0719442e-07 -1.9071946e-06 3.7993308e-06 -1.5705529e-06 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-0.0065673914 1.6529636e-08 -1.8443614e-07 3.7189557e-07 -1.3787051e-07 -0.0065673914 0 15409600 -0.0065673916 -0.0065673916 1.5838112e-08 -1.804979e-07 3.6359176e-07 -1.3557953e-07 -0.0065673916 0 15409700 -0.0065673918 -0.0065673918 1.5161726e-08 -1.766549e-07 3.5548707e-07 -1.3334699e-07 -0.0065673918 0 15409800 -0.006567392 -0.006567392 1.4500153e-08 -1.7290449e-07 3.4757603e-07 -1.3117108e-07 -0.006567392 0 15409873 -0.0065673921 -0.0065673921 1.4026378e-08 -1.7022365e-07 3.4192017e-07 -1.2961739e-07 -0.0065673921 0 Loop time of 43.613 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656731198001 -0.00656739214675 -0.00656739214869 Force two-norm initial, final = 2.72248e-05 1.39281e-06 Force max component initial, final = 2.48101e-05 2.41527e-07 Final line search alpha, max atom move = 1 2.41527e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.656 | 39.656 | 39.656 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69606 | 0.69606 | 0.69606 | 0.0 | 1.60 Output | 0.036104 | 0.036104 | 0.036104 | 0.0 | 0.08 Modify | 0.051759 | 0.051759 | 0.051759 | 0.0 | 0.12 Other | | 3.173 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15409873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15409873 -0.0065637159 -0.0065637159 0.004853177 0.0012665633 -0.0020050856 0.015298053 -0.0065637159 0 15409900 -0.0065637281 -0.0065637281 9.9155092e-05 -0.00026213254 -0.00084841801 0.0014080158 -0.0065637281 0 15410000 -0.0065637369 -0.0065637369 8.7363614e-08 -2.9634619e-06 7.617513e-06 -4.3919603e-06 -0.0065637369 0 15410100 -0.0065637451 -0.0065637451 1.1083625e-07 -3.2418823e-06 8.3393957e-06 -4.7650047e-06 -0.0065637451 0 15410200 -0.0065637529 -0.0065637529 1.3267492e-07 -3.1368905e-06 8.0967857e-06 -4.5618704e-06 -0.0065637529 0 15410300 -0.0065637603 -0.0065637603 1.5224763e-07 -3.0345426e-06 7.8605764e-06 -4.369291e-06 -0.0065637603 0 15410400 -0.0065637672 -0.0065637672 1.697365e-07 -2.9362996e-06 7.6323249e-06 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-1.1885382e-06 -0.006563882 0 15414100 -0.0065638833 -0.0065638833 2.1967661e-07 -1.0158967e-06 2.8301098e-06 -1.1551832e-06 -0.0065638833 0 15414200 -0.0065638846 -0.0065638846 2.1622309e-07 -9.9078357e-07 2.7625419e-06 -1.1230891e-06 -0.0065638846 0 15414300 -0.0065638858 -0.0065638858 2.1276923e-07 -9.6645547e-07 2.6969607e-06 -1.0921975e-06 -0.0065638858 0 15414400 -0.006563887 -0.006563887 2.0932111e-07 -9.4288374e-07 2.6333004e-06 -1.0624533e-06 -0.006563887 0 15414500 -0.0065638882 -0.0065638882 2.0588423e-07 -9.2004089e-07 2.5714979e-06 -1.0338043e-06 -0.0065638882 0 15414600 -0.0065638893 -0.0065638893 2.0246352e-07 -8.9790057e-07 2.5114922e-06 -1.0062011e-06 -0.0065638893 0 15414700 -0.0065638904 -0.0065638904 1.9906343e-07 -8.7643754e-07 2.4532245e-06 -9.7959663e-07 -0.0065638904 0 15414800 -0.0065638915 -0.0065638915 1.9568793e-07 -8.5562756e-07 2.396638e-06 -9.539466e-07 -0.0065638915 0 15414900 -0.0065638925 -0.0065638925 1.9234057e-07 -8.3544741e-07 2.341678e-06 -9.2920886e-07 -0.0065638925 0 15415000 -0.0065638935 -0.0065638935 1.8902449e-07 -8.158748e-07 2.2882917e-06 -9.0534348e-07 -0.0065638935 0 15415100 -0.0065638945 -0.0065638945 1.8574247e-07 -7.968883e-07 2.2364282e-06 -8.8231253e-07 -0.0065638945 0 15415200 -0.0065638954 -0.0065638954 1.8249697e-07 -7.7846742e-07 2.1860384e-06 -8.6008004e-07 -0.0065638954 0 15415300 -0.0065638963 -0.0065638963 1.7929013e-07 -7.6059242e-07 2.1370747e-06 -8.3861185e-07 -0.0065638963 0 15415400 -0.0065638972 -0.0065638972 1.7612383e-07 -7.4324436e-07 2.0894913e-06 -8.1787549e-07 -0.0065638972 0 15415500 -0.0065638981 -0.0065638981 1.7299966e-07 -7.2640508e-07 2.0432442e-06 -7.9784015e-07 -0.0065638981 0 15415600 -0.0065638989 -0.0065638989 1.6991901e-07 -7.1005705e-07 1.9982906e-06 -7.7847651e-07 -0.0065638989 0 15415700 -0.0065638997 -0.0065638997 1.6688304e-07 -6.9418351e-07 1.9545893e-06 -7.597567e-07 -0.0065638997 0 15415800 -0.0065639005 -0.0065639005 1.6389271e-07 -6.7876831e-07 1.9121006e-06 -7.4165421e-07 -0.0065639005 0 15415900 -0.0065639013 -0.0065639013 1.609488e-07 -6.6379591e-07 1.8707862e-06 -7.2414384e-07 -0.0065639013 0 15416000 -0.0065639021 -0.0065639021 1.5805194e-07 -6.4925142e-07 1.8306088e-06 -7.0720156e-07 -0.0065639021 0 15416100 -0.0065639028 -0.0065639028 1.5520261e-07 -6.3512044e-07 1.7915328e-06 -6.9080451e-07 -0.0065639028 0 15416200 -0.0065639035 -0.0065639035 1.5240112e-07 -6.213892e-07 1.7535235e-06 -6.7493092e-07 -0.0065639035 0 15416300 -0.0065639042 -0.0065639042 1.4964772e-07 -6.0804438e-07 1.7165476e-06 -6.5956005e-07 -0.0065639042 0 15416400 -0.0065639049 -0.0065639049 1.4694249e-07 -5.9507321e-07 1.6805728e-06 -6.4467211e-07 -0.0065639049 0 15416500 -0.0065639055 -0.0065639055 1.4428545e-07 -5.8246336e-07 1.645568e-06 -6.3024825e-07 -0.0065639055 0 15416600 -0.0065639062 -0.0065639062 1.4167648e-07 -5.70203e-07 1.6115029e-06 -6.1627049e-07 -0.0065639062 0 15416700 -0.0065639068 -0.0065639068 1.3911545e-07 -5.5828072e-07 1.5783487e-06 -6.0272166e-07 -0.0065639068 0 15416800 -0.0065639074 -0.0065639074 1.366021e-07 -5.466855e-07 1.5460772e-06 -5.8958538e-07 -0.0065639074 0 15416900 -0.006563908 -0.006563908 1.341361e-07 -5.3540678e-07 1.5146611e-06 -5.7684602e-07 -0.006563908 0 15417000 -0.0065639086 -0.0065639086 1.317171e-07 -5.2443436e-07 1.4840743e-06 -5.6448866e-07 -0.0065639086 0 15417100 -0.0065639092 -0.0065639092 1.2934468e-07 -5.1375838e-07 1.4542914e-06 -5.5249901e-07 -0.0065639092 0 15417200 -0.0065639098 -0.0065639098 1.2701837e-07 -5.0336942e-07 1.4252879e-06 -5.4086341e-07 -0.0065639098 0 15417300 -0.0065639103 -0.0065639103 1.2473765e-07 -4.9325829e-07 1.3970401e-06 -5.2956888e-07 -0.0065639103 0 15417400 -0.0065639108 -0.0065639108 1.2250198e-07 -4.8341623e-07 1.3695251e-06 -5.1860291e-07 -0.0065639108 0 15417500 -0.0065639114 -0.0065639114 1.2031078e-07 -4.7383474e-07 1.3427207e-06 -5.0795358e-07 -0.0065639114 0 15417600 -0.0065639119 -0.0065639119 1.1816345e-07 -4.6450563e-07 1.3166055e-06 -4.9760949e-07 -0.0065639119 0 15417700 -0.0065639124 -0.0065639124 1.1605935e-07 -4.55421e-07 1.2911588e-06 -4.8755971e-07 -0.0065639124 0 15417800 -0.0065639129 -0.0065639129 1.1399785e-07 -4.4657325e-07 1.2663606e-06 -4.7779377e-07 -0.0065639129 0 15417900 -0.0065639134 -0.0065639134 1.1197827e-07 -4.3795502e-07 1.2421915e-06 -4.6830166e-07 -0.0065639134 0 15418000 -0.0065639138 -0.0065639138 1.0999992e-07 -4.2955921e-07 1.2186328e-06 -4.590738e-07 -0.0065639138 0 15418100 -0.0065639143 -0.0065639143 1.0806213e-07 -4.2137898e-07 1.1956663e-06 -4.5010097e-07 -0.0065639143 0 15418200 -0.0065639148 -0.0065639148 1.0616418e-07 -4.1340774e-07 1.1732746e-06 -4.4137436e-07 -0.0065639148 0 15418300 -0.0065639152 -0.0065639152 1.0430539e-07 -4.0563909e-07 1.1514408e-06 -4.328855e-07 -0.0065639152 0 15418400 -0.0065639156 -0.0065639156 1.0248502e-07 -3.9806689e-07 1.1301483e-06 -4.246263e-07 -0.0065639156 0 15418500 -0.0065639161 -0.0065639161 1.0070237e-07 -3.9068518e-07 1.1093813e-06 -4.1658898e-07 -0.0065639161 0 15418600 -0.0065639165 -0.0065639165 9.8956727e-08 -3.8348822e-07 1.0891245e-06 -4.0876605e-07 -0.0065639165 0 15418700 -0.0065639169 -0.0065639169 9.7247367e-08 -3.7647045e-07 1.0693629e-06 -4.0115037e-07 -0.0065639169 0 15418800 -0.0065639173 -0.0065639173 9.5573582e-08 -3.6962654e-07 1.0500823e-06 -3.9373504e-07 -0.0065639173 0 15418900 -0.0065639177 -0.0065639177 9.3934668e-08 -3.6295129e-07 1.0312687e-06 -3.8651344e-07 -0.0065639177 0 15419000 -0.0065639181 -0.0065639181 9.2329914e-08 -3.5643969e-07 1.0129087e-06 -3.7947922e-07 -0.0065639181 0 15419100 -0.0065639185 -0.0065639185 9.0758617e-08 -3.5008692e-07 9.9498906e-07 -3.7262629e-07 -0.0065639185 0 15419200 -0.0065639188 -0.0065639188 8.9220087e-08 -3.4388829e-07 9.7749733e-07 -3.6594878e-07 -0.0065639188 0 15419300 -0.0065639192 -0.0065639192 8.7713634e-08 -3.378393e-07 9.6042122e-07 -3.5944103e-07 -0.0065639192 0 15419400 -0.0065639196 -0.0065639196 8.623858e-08 -3.3193556e-07 9.4374892e-07 -3.5309762e-07 -0.0065639196 0 15419500 -0.0065639199 -0.0065639199 8.4794251e-08 -3.2617286e-07 9.2746894e-07 -3.4691333e-07 -0.0065639199 0 15419600 -0.0065639203 -0.0065639203 8.3379983e-08 -3.205471e-07 9.1157021e-07 -3.4088315e-07 -0.0065639203 0 15419700 -0.0065639206 -0.0065639206 8.1995124e-08 -3.1505435e-07 8.9604194e-07 -3.3500222e-07 -0.0065639206 0 15419800 -0.006563921 -0.006563921 8.0639027e-08 -3.0969078e-07 8.8087376e-07 -3.2926591e-07 -0.006563921 0 15419873 -0.0065639212 -0.0065639212 7.9666872e-08 -3.058548e-07 8.7002255e-07 -3.2516713e-07 -0.0065639212 0 Loop time of 43.7343 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656371593512 -0.00656392120702 -0.00656392121034 Force two-norm initial, final = 4.19769e-05 1.82249e-06 Force max component initial, final = 4.038e-05 4.05312e-07 Final line search alpha, max atom move = 1 4.05312e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.102 | 39.102 | 39.102 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90174 | 0.90174 | 0.90174 | 0.0 | 2.06 Output | 0.045 | 0.045 | 0.045 | 0.0 | 0.10 Modify | 0.047532 | 0.047532 | 0.047532 | 0.0 | 0.11 Other | | 3.638 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15419873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15419873 -0.0065591854 -0.0065591854 0.0062699122 6.926203e-05 -0.0012953591 0.020035834 -0.0065591854 0 15419900 -0.0065592061 -0.0065592061 0.00012927013 -0.00063822695 -0.00081667876 0.0018427161 -0.0065592061 0 15420000 -0.0065592218 -0.0065592218 1.8797055e-07 -3.1254466e-06 1.2073689e-05 -8.3843313e-06 -0.0065592218 0 15420100 -0.0065592365 -0.0065592365 2.2678056e-07 -2.7421725e-06 1.2188636e-05 -8.766122e-06 -0.0065592365 0 15420200 -0.0065592504 -0.0065592504 2.6325457e-07 -2.641385e-06 1.1819897e-05 -8.3887484e-06 -0.0065592504 0 15420300 -0.0065592635 -0.0065592635 2.9570952e-07 -2.545286e-06 1.1464026e-05 -8.0316112e-06 -0.0065592635 0 15420400 -0.006559276 -0.006559276 3.244836e-07 -2.4536648e-06 1.1120886e-05 -7.6937701e-06 -0.006559276 0 15420500 -0.0065592877 -0.0065592877 3.4988892e-07 -2.3662733e-06 1.0789967e-05 -7.3740271e-06 -0.0065592877 0 15420600 -0.0065592989 -0.0065592989 3.7221286e-07 -2.282879e-06 1.0470783e-05 -7.0712656e-06 -0.0065592989 0 15420700 -0.0065593095 -0.0065593095 3.9171996e-07 -2.2032637e-06 1.0162868e-05 -6.7844442e-06 -0.0065593095 0 15420800 -0.0065593196 -0.0065593196 4.0865373e-07 -2.1272231e-06 9.865776e-06 -6.5125918e-06 -0.0065593196 0 15420900 -0.0065593291 -0.0065593291 4.2323835e-07 -2.0545652e-06 9.5790824e-06 -6.2548021e-06 -0.0065593291 0 15421000 -0.0065593382 -0.0065593382 4.3568008e-07 -1.9851102e-06 9.3023799e-06 -6.0102294e-06 -0.0065593382 0 15421100 -0.0065593468 -0.0065593468 4.4616872e-07 -1.9186891e-06 9.0352791e-06 -5.7780839e-06 -0.0065593468 0 15421200 -0.006559355 -0.006559355 4.548789e-07 -1.8551429e-06 8.7774076e-06 -5.5576279e-06 -0.006559355 0 15421300 -0.0065593628 -0.0065593628 4.6197126e-07 -1.7943227e-06 8.5284088e-06 -5.3481723e-06 -0.0065593628 0 15421400 -0.0065593703 -0.0065593703 4.675935e-07 -1.736088e-06 8.2879414e-06 -5.1490728e-06 -0.0065593703 0 15421500 -0.0065593774 -0.0065593774 4.7188144e-07 -1.680307e-06 8.0556785e-06 -4.9597272e-06 -0.0065593774 0 15421600 -0.0065593842 -0.0065593842 4.7495993e-07 -1.6268553e-06 7.8313071e-06 -4.779572e-06 -0.0065593842 0 15421700 -0.0065593906 -0.0065593906 4.7694369e-07 -1.5756162e-06 7.6145273e-06 -4.60808e-06 -0.0065593906 0 15421800 -0.0065593968 -0.0065593968 4.7793814e-07 -1.5264795e-06 7.4050517e-06 -4.4447578e-06 -0.0065593968 0 15421900 -0.0065594027 -0.0065594027 4.7804007e-07 -1.4793413e-06 7.202605e-06 -4.2891435e-06 -0.0065594027 0 15422000 -0.0065594084 -0.0065594084 4.7733836e-07 -1.4341038e-06 7.006923e-06 -4.1408041e-06 -0.0065594084 0 15422100 -0.0065594138 -0.0065594138 4.7591459e-07 -1.3906747e-06 6.8177528e-06 -3.9993343e-06 -0.0065594138 0 15422200 -0.006559419 -0.006559419 4.7384358e-07 -1.348967e-06 6.6348515e-06 -3.8643538e-06 -0.006559419 0 15422300 -0.0065594239 -0.0065594239 4.7119396e-07 -1.3088983e-06 6.4579864e-06 -3.7355062e-06 -0.0065594239 0 15422400 -0.0065594287 -0.0065594287 4.6802862e-07 -1.2703911e-06 6.2869341e-06 -3.6124571e-06 -0.0065594287 0 15422500 -0.0065594332 -0.0065594332 4.6440521e-07 -1.2333719e-06 6.1214802e-06 -3.4948927e-06 -0.0065594332 0 15422600 -0.0065594376 -0.0065594376 4.6037646e-07 -1.1977714e-06 5.9614193e-06 -3.3825185e-06 -0.0065594376 0 15422700 -0.0065594418 -0.0065594418 4.5599068e-07 -1.163524e-06 5.8065537e-06 -3.2750577e-06 -0.0065594418 0 15422800 -0.0065594459 -0.0065594459 4.5129201e-07 -1.1305676e-06 5.6566942e-06 -3.1722506e-06 -0.0065594459 0 15422900 -0.0065594498 -0.0065594498 4.4632083e-07 -1.0988434e-06 5.5116586e-06 -3.0738528e-06 -0.0065594498 0 15423000 -0.0065594536 -0.0065594536 4.4111396e-07 -1.0682958e-06 5.3712724e-06 -2.9796346e-06 -0.0065594536 0 15423100 -0.0065594572 -0.0065594572 4.3570507e-07 -1.0388722e-06 5.2353676e-06 -2.8893802e-06 -0.0065594572 0 15423200 -0.0065594607 -0.0065594607 4.3012479e-07 -1.0105226e-06 5.1037832e-06 -2.8028862e-06 -0.0065594607 0 15423300 -0.006559464 -0.006559464 4.2440107e-07 -9.8319956e-07 4.9763642e-06 -2.7199614e-06 -0.006559464 0 15423400 -0.0065594673 -0.0065594673 4.1855931e-07 -9.5685826e-07 4.8529618e-06 -2.6404256e-06 -0.0065594673 0 15423500 -0.0065594704 -0.0065594704 4.1262261e-07 -9.3145607e-07 4.7334331e-06 -2.5641091e-06 -0.0065594704 0 15423600 -0.0065594734 -0.0065594734 4.0661195e-07 -9.069525e-07 4.6176405e-06 -2.4908521e-06 -0.0065594734 0 15423700 -0.0065594763 -0.0065594763 4.0054635e-07 -8.8330916e-07 4.505452e-06 -2.4205038e-06 -0.0065594763 0 15423800 -0.0065594792 -0.0065594792 3.9444299e-07 -8.6048954e-07 4.3967406e-06 -2.3529221e-06 -0.0065594792 0 15423900 -0.0065594819 -0.0065594819 3.8831747e-07 -8.3845893e-07 4.291384e-06 -2.2879727e-06 -0.0065594819 0 15424000 -0.0065594845 -0.0065594845 3.8218379e-07 -8.1718438e-07 4.1892649e-06 -2.2255291e-06 -0.0065594845 0 15424100 -0.0065594871 -0.0065594871 3.7605461e-07 -7.9663451e-07 4.0902702e-06 -2.1654719e-06 -0.0065594871 0 15424200 -0.0065594896 -0.0065594896 3.699413e-07 -7.7677946e-07 3.9942913e-06 -2.107688e-06 -0.0065594896 0 15424300 -0.006559492 -0.006559492 3.6385402e-07 -7.5759082e-07 3.9012237e-06 -2.0520708e-06 -0.006559492 0 15424400 -0.0065594943 -0.0065594943 3.578019e-07 -7.3904155e-07 3.8109667e-06 -1.9985195e-06 -0.0065594943 0 15424500 -0.0065594966 -0.0065594966 3.5179304e-07 -7.2110587e-07 3.7234236e-06 -1.9469386e-06 -0.0065594966 0 15424600 -0.0065594988 -0.0065594988 3.4583464e-07 -7.0375923e-07 3.6385011e-06 -1.897238e-06 -0.0065594988 0 15424700 -0.006559501 -0.006559501 3.399331e-07 -6.8697821e-07 3.5561097e-06 -1.8493322e-06 -0.006559501 0 15424800 -0.006559503 -0.006559503 3.3409403e-07 -6.7074049e-07 3.476163e-06 -1.8031404e-06 -0.006559503 0 15424900 -0.0065595051 -0.0065595051 3.2832234e-07 -6.5502479e-07 3.3985779e-06 -1.7585861e-06 -0.0065595051 0 15425000 -0.006559507 -0.006559507 3.2262233e-07 -6.3981079e-07 3.3232744e-06 -1.7155966e-06 -0.006559507 0 15425100 -0.006559509 -0.006559509 3.1699771e-07 -6.2507908e-07 3.2501754e-06 -1.6741032e-06 -0.006559509 0 15425200 -0.0065595108 -0.0065595108 3.1145167e-07 -6.1081115e-07 3.1792068e-06 -1.6340407e-06 -0.0065595108 0 15425300 -0.0065595126 -0.0065595126 3.0598688e-07 -5.9698931e-07 3.1102971e-06 -1.5953472e-06 -0.0065595126 0 15425400 -0.0065595144 -0.0065595144 3.0060561e-07 -5.8359665e-07 3.0433774e-06 -1.5579639e-06 -0.0065595144 0 15425500 -0.0065595161 -0.0065595161 2.9530971e-07 -5.7061702e-07 2.9783813e-06 -1.5218352e-06 -0.0065595161 0 15425600 -0.0065595178 -0.0065595178 2.9010069e-07 -5.5803496e-07 2.9152451e-06 -1.4869081e-06 -0.0065595178 0 15425700 -0.0065595195 -0.0065595195 2.8497969e-07 -5.4583571e-07 2.8539071e-06 -1.4531323e-06 -0.0065595195 0 15425800 -0.0065595211 -0.0065595211 2.7994758e-07 -5.3400513e-07 2.7943078e-06 -1.42046e-06 -0.0065595211 0 15425900 -0.0065595226 -0.0065595226 2.7500496e-07 -5.2252968e-07 2.7363903e-06 -1.3888457e-06 -0.0065595226 0 15426000 -0.0065595242 -0.0065595242 2.7015218e-07 -5.1139643e-07 2.6800992e-06 -1.3582463e-06 -0.0065595242 0 15426100 -0.0065595257 -0.0065595257 2.6538934e-07 -5.0059296e-07 2.6253815e-06 -1.3286205e-06 -0.0065595257 0 15426200 -0.0065595271 -0.0065595271 2.607164e-07 -4.9010741e-07 2.5721859e-06 -1.2999293e-06 -0.0065595271 0 15426300 -0.0065595286 -0.0065595286 2.5613309e-07 -4.7992839e-07 2.520463e-06 -1.2721353e-06 -0.0065595286 0 15426400 -0.0065595299 -0.0065595299 2.5163902e-07 -4.7004499e-07 2.4701651e-06 -1.2452031e-06 -0.0065595299 0 15426500 -0.0065595313 -0.0065595313 2.4723361e-07 -4.6044677e-07 2.4212463e-06 -1.2190987e-06 -0.0065595313 0 15426600 -0.0065595327 -0.0065595327 2.429162e-07 -4.5112368e-07 2.3736623e-06 -1.19379e-06 -0.0065595327 0 15426700 -0.006559534 -0.006559534 2.3868598e-07 -4.4206612e-07 2.3273702e-06 -1.1692462e-06 -0.006559534 0 15426800 -0.0065595352 -0.0065595352 2.3454209e-07 -4.3326485e-07 2.282329e-06 -1.1454379e-06 -0.0065595352 0 15426900 -0.0065595365 -0.0065595365 2.304835e-07 -4.2471103e-07 2.2384986e-06 -1.1223371e-06 -0.0065595365 0 15427000 -0.0065595377 -0.0065595377 2.2650919e-07 -4.1639616e-07 2.1958408e-06 -1.0999171e-06 -0.0065595377 0 15427100 -0.0065595389 -0.0065595389 2.2261803e-07 -4.0831206e-07 2.1543186e-06 -1.0781524e-06 -0.0065595389 0 15427200 -0.0065595401 -0.0065595401 2.1880883e-07 -4.0045091e-07 2.113896e-06 -1.0570186e-06 -0.0065595401 0 15427300 -0.0065595413 -0.0065595413 2.1508036e-07 -3.9280518e-07 2.0745386e-06 -1.0364924e-06 -0.0065595413 0 15427400 -0.0065595424 -0.0065595424 2.1143135e-07 -3.8536763e-07 2.0362132e-06 -1.0165515e-06 -0.0065595424 0 15427500 -0.0065595435 -0.0065595435 2.0786049e-07 -3.7813132e-07 1.9988875e-06 -9.9717466e-07 -0.0065595435 0 15427600 -0.0065595446 -0.0065595446 2.0436645e-07 -3.7108953e-07 1.9625304e-06 -9.783415e-07 -0.0065595446 0 15427700 -0.0065595457 -0.0065595457 2.0094786e-07 -3.6423588e-07 1.927112e-06 -9.6003251e-07 -0.0065595457 0 15427800 -0.0065595467 -0.0065595467 1.9760336e-07 -3.5756416e-07 1.8926033e-06 -9.4222906e-07 -0.0065595467 0 15427900 -0.0065595478 -0.0065595478 1.9433155e-07 -3.5106844e-07 1.8589764e-06 -9.2491329e-07 -0.0065595478 0 15428000 -0.0065595488 -0.0065595488 1.9113104e-07 -3.4474297e-07 1.8262042e-06 -9.0806808e-07 -0.0065595488 0 15428100 -0.0065595498 -0.0065595498 1.8800042e-07 -3.3858228e-07 1.7942606e-06 -8.9167708e-07 -0.0065595498 0 15428200 -0.0065595507 -0.0065595507 1.849383e-07 -3.3258106e-07 1.7631205e-06 -8.7572455e-07 -0.0065595507 0 15428300 -0.0065595517 -0.0065595517 1.8194327e-07 -3.2673421e-07 1.7327595e-06 -8.6019546e-07 -0.0065595517 0 15428400 -0.0065595526 -0.0065595526 1.7901392e-07 -3.2103681e-07 1.703154e-06 -8.4507541e-07 -0.0065595526 0 15428500 -0.0065595536 -0.0065595536 1.7614889e-07 -3.1548412e-07 1.6742813e-06 -8.303505e-07 -0.0065595536 0 15428600 -0.0065595545 -0.0065595545 1.7334678e-07 -3.1007162e-07 1.6461195e-06 -8.160075e-07 -0.0065595545 0 15428700 -0.0065595554 -0.0065595554 1.7060624e-07 -3.0479487e-07 1.6186472e-06 -8.0203363e-07 -0.0065595554 0 15428800 -0.0065595563 -0.0065595563 1.679259e-07 -2.9964966e-07 1.591844e-06 -7.8841669e-07 -0.0065595563 0 15428900 -0.0065595571 -0.0065595571 1.6530442e-07 -2.9463192e-07 1.5656901e-06 -7.751449e-07 -0.0065595571 0 15429000 -0.006559558 -0.006559558 1.6274049e-07 -2.897377e-07 1.5401662e-06 -7.6220699e-07 -0.006559558 0 15429100 -0.0065595588 -0.0065595588 1.602328e-07 -2.8496322e-07 1.5152537e-06 -7.495921e-07 -0.0065595588 0 15429200 -0.0065595596 -0.0065595596 1.5778006e-07 -2.8030482e-07 1.4909349e-06 -7.3728987e-07 -0.0065595596 0 15429300 -0.0065595605 -0.0065595605 1.55381e-07 -2.7575896e-07 1.4671922e-06 -7.2529021e-07 -0.0065595605 0 15429400 -0.0065595613 -0.0065595613 1.5303438e-07 -2.7132225e-07 1.4440089e-06 -7.1358353e-07 -0.0065595613 0 15429500 -0.006559562 -0.006559562 1.5073896e-07 -2.6699139e-07 1.4213688e-06 -7.0216057e-07 -0.006559562 0 15429600 -0.0065595628 -0.0065595628 1.4849354e-07 -2.6276324e-07 1.3992563e-06 -6.9101241e-07 -0.0065595628 0 15429700 -0.0065595636 -0.0065595636 1.4629695e-07 -2.5863471e-07 1.377656e-06 -6.8013046e-07 -0.0065595636 0 15429800 -0.0065595643 -0.0065595643 1.4414802e-07 -2.5460286e-07 1.3565534e-06 -6.695065e-07 -0.0065595643 0 15429873 -0.0065595649 -0.0065595649 1.4260872e-07 -2.5171902e-07 1.3414545e-06 -6.6190933e-07 -0.0065595649 0 Loop time of 43.831 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065591854315 -0.00655956486382 -0.00655956487119 Force two-norm initial, final = 5.45513e-05 2.71556e-06 Force max component initial, final = 5.29014e-05 6.93539e-07 Final line search alpha, max atom move = 1 6.93539e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.373 | 39.373 | 39.373 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2039 | 1.2039 | 1.2039 | 0.0 | 2.75 Output | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.05 Modify | 0.031232 | 0.031232 | 0.031232 | 0.0 | 0.07 Other | | 3.199 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15429873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15429873 -0.0065542259 -0.0065542259 0.0071287566 -0.00097634333 -0.00068845857 0.023051072 -0.0065542259 0 15429900 -0.0065542534 -0.0065542534 0.00014854333 -0.00091322185 -0.00075393044 0.0021127823 -0.0065542534 0 15430000 -0.0065542748 -0.0065542748 4.9575921e-07 -1.3219803e-06 1.5117053e-05 -1.2307795e-05 -0.0065542748 0 15430100 -0.0065542948 -0.0065542948 5.3778509e-07 -5.0406352e-07 1.4737592e-05 -1.2620174e-05 -0.0065542948 0 15430200 -0.0065543136 -0.0065543136 5.7737335e-07 -4.6775278e-07 1.4278764e-05 -1.2078891e-05 -0.0065543136 0 15430300 -0.0065543315 -0.0065543315 6.1183154e-07 -4.3522296e-07 1.3837891e-05 -1.1567174e-05 -0.0065543315 0 15430400 -0.0065543485 -0.0065543485 6.416199e-07 -4.0509251e-07 1.3413481e-05 -1.1083529e-05 -0.0065543485 0 15430500 -0.0065543645 -0.0065543645 6.6716216e-07 -3.7717683e-07 1.3004837e-05 -1.0626174e-05 -0.0065543645 0 15430600 -0.0065543798 -0.0065543798 6.8884678e-07 -3.5130824e-07 1.2611296e-05 -1.0193448e-05 -0.0065543798 0 15430700 -0.0065543942 -0.0065543942 7.0702978e-07 -3.2733212e-07 1.2232229e-05 -9.7838072e-06 -0.0065543942 0 15430800 -0.006554408 -0.006554408 7.2203745e-07 -3.051058e-07 1.1867033e-05 -9.3958153e-06 -0.006554408 0 15430900 -0.006554421 -0.006554421 7.3416874e-07 -2.8449765e-07 1.1515137e-05 -9.0281336e-06 -0.006554421 0 15431000 -0.0065544335 -0.0065544335 7.4369749e-07 -2.653862e-07 1.1175994e-05 -8.6795157e-06 -0.0065544335 0 15431100 -0.0065544453 -0.0065544453 7.5087455e-07 -2.4765933e-07 1.0849083e-05 -8.3487998e-06 -0.0065544453 0 15431200 -0.0065544566 -0.0065544566 7.5592956e-07 -2.3121352e-07 1.0533905e-05 -8.0349031e-06 -0.0065544566 0 15431300 -0.0065544674 -0.0065544674 7.5907277e-07 -2.1595318e-07 1.0229987e-05 -7.7368153e-06 -0.0065544674 0 15431400 -0.0065544776 -0.0065544776 7.6049656e-07 -2.0179004e-07 9.9368738e-06 -7.4535941e-06 -0.0065544776 0 15431500 -0.0065544875 -0.0065544875 7.6037694e-07 -1.8864256e-07 9.6541331e-06 -7.1843598e-06 -0.0065544875 0 15431600 -0.0065544968 -0.0065544968 7.5887485e-07 -1.7643539e-07 9.3813507e-06 -6.9282908e-06 -0.0065544968 0 15431700 -0.0065545058 -0.0065545058 7.5613744e-07 -1.6509895e-07 9.1181311e-06 -6.6846198e-06 -0.0065545058 0 15431800 -0.0065545144 -0.0065545144 7.5229916e-07 -1.5456887e-07 8.864096e-06 -6.4526297e-06 -0.0065545144 0 15431900 -0.0065545226 -0.0065545226 7.4748277e-07 -1.4478572e-07 8.6188838e-06 -6.2316498e-06 -0.0065545226 0 15432000 -0.0065545305 -0.0065545305 7.4180038e-07 -1.356945e-07 8.3821487e-06 -6.0210531e-06 -0.0065545305 0 15432100 -0.0065545381 -0.0065545381 7.3535423e-07 -1.2724442e-07 8.1535597e-06 -5.8202526e-06 -0.0065545381 0 15432200 -0.0065545454 -0.0065545454 7.2823761e-07 -1.1938843e-07 7.9328003e-06 -5.628699e-06 -0.0065545454 0 15432300 -0.0065545524 -0.0065545524 7.2053544e-07 -1.120831e-07 7.7195673e-06 -5.4458779e-06 -0.0065545524 0 15432400 -0.0065545591 -0.0065545591 7.1232511e-07 -1.0528817e-07 7.5135708e-06 -5.2713073e-06 -0.0065545591 0 15432500 -0.0065545655 -0.0065545655 7.0367701e-07 -9.8966482e-08 7.3145329e-06 -5.1045354e-06 -0.0065545655 0 15432600 -0.0065545718 -0.0065545718 6.9465512e-07 -9.3083583e-08 7.1221876e-06 -4.9451386e-06 -0.0065545718 0 15432700 -0.0065545778 -0.0065545778 6.8531759e-07 -8.7607603e-08 6.9362801e-06 -4.7927197e-06 -0.0065545778 0 15432800 -0.0065545835 -0.0065545835 6.7571713e-07 -8.2509081e-08 6.7565661e-06 -4.6469056e-06 -0.0065545835 0 15432900 -0.0065545891 -0.0065545891 6.6590157e-07 -7.7760702e-08 6.5828118e-06 -4.5073464e-06 -0.0065545891 0 15433000 -0.0065545945 -0.0065545945 6.5591416e-07 -7.3337184e-08 6.4147929e-06 -4.3737132e-06 -0.0065545945 0 15433100 -0.0065545997 -0.0065545997 6.4579405e-07 -6.9215142e-08 6.2522944e-06 -4.2456971e-06 -0.0065545997 0 15433200 -0.0065546048 -0.0065546048 6.3557654e-07 -6.5372907e-08 6.0951101e-06 -4.1230076e-06 -0.0065546048 0 15433300 -0.0065546096 -0.0065546096 6.2529349e-07 -6.1790379e-08 5.9430425e-06 -4.0053717e-06 -0.0065546096 0 15433400 -0.0065546143 -0.0065546143 6.1497356e-07 -5.8448974e-08 5.7959019e-06 -3.8925323e-06 -0.0065546143 0 15433500 -0.0065546189 -0.0065546189 6.0464246e-07 -5.5331461e-08 5.6535065e-06 -3.7842476e-06 -0.0065546189 0 15433600 -0.0065546233 -0.0065546233 5.9432328e-07 -5.2421879e-08 5.5156816e-06 -3.6802899e-06 -0.0065546233 0 15433700 -0.0065546276 -0.0065546276 5.8403662e-07 -4.9705442e-08 5.38226e-06 -3.5804447e-06 -0.0065546276 0 15433800 -0.0065546318 -0.0065546318 5.7380087e-07 -4.7168415e-08 5.2530807e-06 -3.4845097e-06 -0.0065546318 0 15433900 -0.0065546358 -0.0065546358 5.6363238e-07 -4.4798101e-08 5.1279897e-06 -3.3922944e-06 -0.0065546358 0 15434000 -0.0065546398 -0.0065546398 5.5354563e-07 -4.2582709e-08 5.0068386e-06 -3.303619e-06 -0.0065546398 0 15434100 -0.0065546436 -0.0065546436 5.435534e-07 -4.0511317e-08 4.8894853e-06 -3.2183138e-06 -0.0065546436 0 15434200 -0.0065546473 -0.0065546473 5.3366691e-07 -3.857379e-08 4.7757931e-06 -3.1362186e-06 -0.0065546473 0 15434300 -0.0065546509 -0.0065546509 5.2389598e-07 -3.6760727e-08 4.6656309e-06 -3.0571823e-06 -0.0065546509 0 15434400 -0.0065546544 -0.0065546544 5.1424913e-07 -3.5063405e-08 4.5588727e-06 -2.9810619e-06 -0.0065546544 0 15434500 -0.0065546579 -0.0065546579 5.0473371e-07 -3.3473745e-08 4.4553972e-06 -2.9077223e-06 -0.0065546579 0 15434600 -0.0065546612 -0.0065546612 4.9535601e-07 -3.1984233e-08 4.3550881e-06 -2.8370359e-06 -0.0065546612 0 15434700 -0.0065546645 -0.0065546645 4.8612134e-07 -3.0587909e-08 4.2578336e-06 -2.7688817e-06 -0.0065546645 0 15434800 -0.0065546676 -0.0065546676 4.7703414e-07 -2.9278316e-08 4.1635262e-06 -2.7031455e-06 -0.0065546676 0 15434900 -0.0065546707 -0.0065546707 4.6809804e-07 -2.804944e-08 4.0720625e-06 -2.639719e-06 -0.0065546707 0 15435000 -0.0065546737 -0.0065546737 4.5931597e-07 -2.6895727e-08 3.9833432e-06 -2.5784996e-06 -0.0065546737 0 15435100 -0.0065546767 -0.0065546767 4.5069018e-07 -2.5811997e-08 3.8972727e-06 -2.5193902e-06 -0.0065546767 0 15435200 -0.0065546796 -0.0065546796 4.4222236e-07 -2.4793443e-08 3.8137591e-06 -2.4622986e-06 -0.0065546796 0 15435300 -0.0065546824 -0.0065546824 4.3391363e-07 -2.383562e-08 3.7327141e-06 -2.4071376e-06 -0.0065546824 0 15435400 -0.0065546852 -0.0065546852 4.2576467e-07 -2.2934374e-08 3.6540526e-06 -2.3538242e-06 -0.0065546852 0 15435500 -0.0065546878 -0.0065546878 4.1777571e-07 -2.2085862e-08 3.5776928e-06 -2.3022798e-06 -0.0065546878 0 15435600 -0.0065546905 -0.0065546905 4.0994661e-07 -2.1286506e-08 3.503556e-06 -2.2524297e-06 -0.0065546905 0 15435700 -0.0065546931 -0.0065546931 4.0227686e-07 -2.0532985e-08 3.4315665e-06 -2.204203e-06 -0.0065546931 0 15435800 -0.0065546956 -0.0065546956 3.9476566e-07 -1.9822215e-08 3.3616514e-06 -2.1575322e-06 -0.0065546956 0 15435900 -0.0065546981 -0.0065546981 3.8741195e-07 -1.9151319e-08 3.2937405e-06 -2.1123533e-06 -0.0065546981 0 15436000 -0.0065547005 -0.0065547005 3.802144e-07 -1.851763e-08 3.2277663e-06 -2.0686055e-06 -0.0065547005 0 15436100 -0.0065547029 -0.0065547029 3.7317148e-07 -1.791868e-08 3.1636637e-06 -2.0262306e-06 -0.0065547029 0 15436200 -0.0065547052 -0.0065547052 3.662815e-07 -1.7352134e-08 3.1013701e-06 -1.9851735e-06 -0.0065547052 0 15436300 -0.0065547075 -0.0065547075 3.5954254e-07 -1.681589e-08 3.0408253e-06 -1.9453817e-06 -0.0065547075 0 15436400 -0.0065547097 -0.0065547097 3.5295261e-07 -1.6307919e-08 2.981971e-06 -1.9068052e-06 -0.0065547097 0 15436500 -0.0065547119 -0.0065547119 3.4650955e-07 -1.5826377e-08 2.9247514e-06 -1.8693964e-06 -0.0065547119 0 15436600 -0.0065547141 -0.0065547141 3.4021113e-07 -1.5369528e-08 2.8691126e-06 -1.8331097e-06 -0.0065547141 0 15436700 -0.0065547162 -0.0065547162 3.3405499e-07 -1.4935777e-08 2.8150026e-06 -1.7979019e-06 -0.0065547162 0 15436800 -0.0065547183 -0.0065547183 3.2803874e-07 -1.4523633e-08 2.7623714e-06 -1.7637316e-06 -0.0065547183 0 15436900 -0.0065547203 -0.0065547203 3.2215989e-07 -1.4131683e-08 2.7111708e-06 -1.7305594e-06 -0.0065547203 0 15437000 -0.0065547223 -0.0065547223 3.1641594e-07 -1.3758643e-08 2.6613543e-06 -1.6983478e-06 -0.0065547223 0 15437100 -0.0065547243 -0.0065547243 3.1080433e-07 -1.3403316e-08 2.6128771e-06 -1.6670608e-06 -0.0065547243 0 15437200 -0.0065547262 -0.0065547262 3.0532247e-07 -1.3064563e-08 2.5656959e-06 -1.636664e-06 -0.0065547262 0 15437300 -0.0065547281 -0.0065547281 2.9996776e-07 -1.2741341e-08 2.5197692e-06 -1.6071246e-06 -0.0065547281 0 15437400 -0.00655473 -0.00655473 2.9473758e-07 -1.2432694e-08 2.4750569e-06 -1.5784114e-06 -0.00655473 0 15437500 -0.0065547319 -0.0065547319 2.8962935e-07 -1.213767e-08 2.4315201e-06 -1.5504944e-06 -0.0065547319 0 15437600 -0.0065547337 -0.0065547337 2.8464042e-07 -1.1855461e-08 2.3891216e-06 -1.5233448e-06 -0.0065547337 0 15437700 -0.0065547354 -0.0065547354 2.797682e-07 -1.1585265e-08 2.3478252e-06 -1.4969354e-06 -0.0065547354 0 15437800 -0.0065547372 -0.0065547372 2.750101e-07 -1.1326352e-08 2.3075964e-06 -1.4712397e-06 -0.0065547372 0 15437900 -0.0065547389 -0.0065547389 2.7036356e-07 -1.1078031e-08 2.2684015e-06 -1.4462328e-06 -0.0065547389 0 15438000 -0.0065547406 -0.0065547406 2.6582601e-07 -1.083966e-08 2.2302082e-06 -1.4218905e-06 -0.0065547406 0 15438100 -0.0065547423 -0.0065547423 2.6139495e-07 -1.0610654e-08 2.1929852e-06 -1.3981897e-06 -0.0065547423 0 15438200 -0.006554744 -0.006554744 2.5706787e-07 -1.0390442e-08 2.1567026e-06 -1.3751085e-06 -0.006554744 0 15438300 -0.0065547456 -0.0065547456 2.5284233e-07 -1.0178518e-08 2.1213311e-06 -1.3526256e-06 -0.0065547456 0 15438400 -0.0065547472 -0.0065547472 2.4871589e-07 -9.9743766e-09 2.0868428e-06 -1.3307207e-06 -0.0065547472 0 15438500 -0.0065547488 -0.0065547488 2.4468616e-07 -9.7775952e-09 2.0532104e-06 -1.3093744e-06 -0.0065547488 0 15438600 -0.0065547503 -0.0065547503 2.4075079e-07 -9.5877293e-09 2.020408e-06 -1.2885679e-06 -0.0065547503 0 15438700 -0.0065547518 -0.0065547518 2.3690746e-07 -9.4044006e-09 1.9884101e-06 -1.2682833e-06 -0.0065547518 0 15438800 -0.0065547534 -0.0065547534 2.3315392e-07 -9.2272274e-09 1.9571924e-06 -1.2485035e-06 -0.0065547534 0 15438900 -0.0065547548 -0.0065547548 2.2948792e-07 -9.0558751e-09 1.9267314e-06 -1.2292118e-06 -0.0065547548 0 15439000 -0.0065547563 -0.0065547563 2.2590728e-07 -8.8900153e-09 1.8970043e-06 -1.2103924e-06 -0.0065547563 0 15439100 -0.0065547578 -0.0065547578 2.2240986e-07 -8.7293507e-09 1.867989e-06 -1.1920301e-06 -0.0065547578 0 15439200 -0.0065547592 -0.0065547592 2.1899356e-07 -8.5735964e-09 1.8396645e-06 -1.1741102e-06 -0.0065547592 0 15439300 -0.0065547606 -0.0065547606 2.1565631e-07 -8.4225024e-09 1.81201e-06 -1.1566186e-06 -0.0065547606 0 15439400 -0.006554762 -0.006554762 2.1239611e-07 -8.2758053e-09 1.7850059e-06 -1.1395417e-06 -0.006554762 0 15439500 -0.0065547634 -0.0065547634 2.0921098e-07 -8.1333016e-09 1.7586329e-06 -1.1228666e-06 -0.0065547634 0 15439600 -0.0065547647 -0.0065547647 2.0609902e-07 -7.9947459e-09 1.7328725e-06 -1.1065807e-06 -0.0065547647 0 15439700 -0.006554766 -0.006554766 2.0305833e-07 -7.8599508e-09 1.7077068e-06 -1.0906719e-06 -0.006554766 0 15439800 -0.0065547674 -0.0065547674 2.0008706e-07 -7.7287315e-09 1.6831185e-06 -1.0751286e-06 -0.0065547674 0 15439873 -0.0065547683 -0.0065547683 1.9796086e-07 -7.6350916e-09 1.665524e-06 -1.0640063e-06 -0.0065547683 0 Loop time of 43.6617 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655422592595 -0.00655476830471 -0.00655476831769 Force two-norm initial, final = 6.27919e-05 3.60174e-06 Force max component initial, final = 6.08867e-05 9.20978e-07 Final line search alpha, max atom move = 1 9.20978e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.18 | 39.18 | 39.18 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97446 | 0.97446 | 0.97446 | 0.0 | 2.23 Output | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 0.01 Modify | 0.092513 | 0.092513 | 0.092513 | 0.0 | 0.21 Other | | 3.412 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15439873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15439873 -0.0065493929 -0.0065493929 0.0072499525 -0.0018974078 -0.00051892537 0.024166191 -0.0065493929 0 15439900 -0.0065494235 -0.0065494235 0.00015288707 -0.0010648954 -0.00069674227 0.0022202989 -0.0065494235 0 15440000 -0.0065494476 -0.0065494476 9.7368587e-07 1.6325009e-06 1.6313482e-05 -1.5024926e-05 -0.0065494476 0 15440100 -0.00654947 -0.00654947 1.0037859e-06 2.6179822e-06 1.5646462e-05 -1.5253087e-05 -0.00654947 0 15440200 -0.0065494913 -0.0065494913 1.0321466e-06 2.5539968e-06 1.5152575e-05 -1.4610133e-05 -0.0065494913 0 15440215 -0.0065494942 -0.0065494942 1.0356977e-06 2.544889e-06 1.5085162e-05 -1.4522958e-05 -0.0065494942 0 Loop time of 1.50924 on 1 procs for 342 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654939292433 -0.00654949421207 -0.00654949421207 Force two-norm initial, final = 6.60261e-05 1.43354e-05 Force max component initial, final = 6.38614e-05 4.91716e-06 Final line search alpha, max atom move = 0.5 2.45858e-06 Iterations, force evaluations = 342 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 1.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.03 Other | | 0.1009 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15440215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15440215 -0.0065436104 -0.0065436104 0.0078887212 -0.0029819886 4.6975508e-05 0.026601177 -0.0065436104 0 15440300 -0.0065437101 -0.0065437101 -9.8973e-07 -1.3243882e-05 3.2299621e-05 -2.202493e-05 -0.0065437101 0 15440400 -0.0065437876 -0.0065437876 -8.4613062e-07 1.0659087e-05 3.122472e-05 -4.4422199e-05 -0.0065437876 0 15440500 -0.0065438602 -0.0065438602 -5.7620975e-07 1.0360986e-05 3.0061012e-05 -4.2150627e-05 -0.0065438602 0 15440527 -0.0065438783 -0.0065438783 -5.1084397e-07 1.0275348e-05 2.9774151e-05 -4.1582032e-05 -0.0065438783 0 Loop time of 1.36933 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654361042763 -0.00654387833571 -0.00654387833571 Force two-norm initial, final = 7.6644e-05 2.63024e-05 Force max component initial, final = 7.03264e-05 9.1868e-06 Final line search alpha, max atom move = 0.5 4.5934e-06 Iterations, force evaluations = 312 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2068 | 1.2068 | 1.2068 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042418 | 0.042418 | 0.042418 | 0.0 | 3.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.03 Other | | 0.1197 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15440527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15440527 -0.0065454923 -0.0065454923 -0.0021510277 6.5746317e-07 0.0012961834 -0.0077499241 -0.0065454923 0 15440600 -0.0065455295 -0.0065455295 3.7372169e-07 1.0109433e-05 3.8950788e-05 -4.7939056e-05 -0.0065455295 0 15440700 -0.0065455745 -0.0065455745 5.9343331e-07 7.9560279e-06 2.1748782e-05 -2.7924509e-05 -0.0065455745 0 15440800 -0.0065456169 -0.0065456169 6.9776074e-07 7.7281406e-06 2.0993505e-05 -2.6628363e-05 -0.0065456169 0 15440900 -0.006545657 -0.006545657 7.8918141e-07 7.4935054e-06 2.0290791e-05 -2.5416752e-05 -0.006545657 0 15441000 -0.0065456949 -0.0065456949 8.6892621e-07 7.2668119e-06 1.9617135e-05 -2.4277168e-05 -0.0065456949 0 15441100 -0.0065457308 -0.0065457308 9.3810838e-07 7.0478509e-06 1.8971103e-05 -2.3204628e-05 -0.0065457308 0 15441200 -0.0065457647 -0.0065457647 9.9774114e-07 6.8363702e-06 1.8351389e-05 -2.2194536e-05 -0.0065457647 0 15441300 -0.0065457969 -0.0065457969 1.0487467e-06 6.632123e-06 1.7756759e-05 -2.1242642e-05 -0.0065457969 0 15441400 -0.0065458274 -0.0065458274 1.0919643e-06 6.4348686e-06 1.7186045e-05 -2.034502e-05 -0.0065458274 0 15441500 -0.0065458563 -0.0065458563 1.128158e-06 6.2443718e-06 1.663814e-05 -1.9498038e-05 -0.0065458563 0 15441600 -0.0065458838 -0.0065458838 1.1580227e-06 6.0604039e-06 1.6111997e-05 -1.8698333e-05 -0.0065458838 0 15441700 -0.00654591 -0.00654591 1.1821909e-06 5.882742e-06 1.5606624e-05 -1.7942793e-05 -0.00654591 0 15441800 -0.0065459349 -0.0065459349 1.2012382e-06 5.7111696e-06 1.5121079e-05 -1.7228534e-05 -0.0065459349 0 15441900 -0.0065459587 -0.0065459587 1.215688e-06 5.5454762e-06 1.4654472e-05 -1.6552884e-05 -0.0065459587 0 15442000 -0.0065459813 -0.0065459813 1.2260163e-06 5.3854575e-06 1.4205954e-05 -1.5913362e-05 -0.0065459813 0 15442100 -0.0065460029 -0.0065460029 1.2326561e-06 5.2309153e-06 1.3774722e-05 -1.5307669e-05 -0.0065460029 0 15442200 -0.0065460236 -0.0065460236 1.2360008e-06 5.0816575e-06 1.3360012e-05 -1.4733667e-05 -0.0065460236 0 15442300 -0.0065460433 -0.0065460433 1.2364079e-06 4.9374979e-06 1.29611e-05 -1.4189374e-05 -0.0065460433 0 15442400 -0.0065460622 -0.0065460622 1.2342023e-06 4.7982563e-06 1.2577295e-05 -1.3672944e-05 -0.0065460622 0 15442500 -0.0065460804 -0.0065460804 1.229679e-06 4.6637581e-06 1.2207942e-05 -1.3182663e-05 -0.0065460804 0 15442600 -0.0065460977 -0.0065460977 1.2231056e-06 4.5338347e-06 1.1852418e-05 -1.2716936e-05 -0.0065460977 0 15442654 -0.0065461066 -0.0065461066 1.2188746e-06 4.4667741e-06 1.1669393e-05 -1.2479544e-05 -0.0065461066 0 Loop time of 9.33372 on 1 procs for 2127 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065454923197 -0.00654610664057 -0.00654610664057 Force two-norm initial, final = 3.01988e-05 1.28994e-05 Force max component initial, final = 2.04982e-05 4.05361e-06 Final line search alpha, max atom move = 0.5 2.0268e-06 Iterations, force evaluations = 2127 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4601 | 8.4601 | 8.4601 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27482 | 0.27482 | 0.27482 | 0.0 | 2.94 Output | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Modify | 0.0022759 | 0.0022759 | 0.0022759 | 0.0 | 0.02 Other | | 0.5958 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15442654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15442654 -0.0065408767 -0.0065408767 0.0070902947 -0.0033428901 0.00046291902 0.024150855 -0.0065408767 0 15442700 -0.0065409312 -0.0065409312 1.1616943e-05 -0.00034235378 -6.1281498e-05 0.00043848611 -0.0065409312 0 15442800 -0.0065409933 -0.0065409933 4.3502986e-07 1.3974589e-05 2.5574282e-05 -3.8243781e-05 -0.0065409933 0 15442900 -0.0065410518 -0.0065410518 5.8038443e-07 1.3962523e-05 2.4406277e-05 -3.6627647e-05 -0.0065410518 0 15443000 -0.006541107 -0.006541107 7.0884519e-07 1.3499859e-05 2.3557909e-05 -3.4931232e-05 -0.006541107 0 15443100 -0.0065411593 -0.0065411593 8.2107549e-07 1.3054706e-05 2.2747309e-05 -3.3338788e-05 -0.0065411593 0 15443200 -0.0065412087 -0.0065412087 9.1867441e-07 1.2627298e-05 2.1971651e-05 -3.1842926e-05 -0.0065412087 0 15443300 -0.0065412555 -0.0065412555 1.0030916e-06 1.2216857e-05 2.1229181e-05 -3.0436763e-05 -0.0065412555 0 15443400 -0.0065412999 -0.0065412999 1.0756405e-06 1.1822639e-05 2.0518247e-05 -2.9113964e-05 -0.0065412999 0 15443500 -0.006541342 -0.006541342 1.1375112e-06 1.1443935e-05 1.9837294e-05 -2.7868695e-05 -0.006541342 0 15443600 -0.006541382 -0.006541382 1.1897823e-06 1.1080069e-05 1.9184856e-05 -2.6695578e-05 -0.006541382 0 15443700 -0.0065414201 -0.0065414201 1.2334309e-06 1.0730399e-05 1.8559548e-05 -2.5589654e-05 -0.0065414201 0 15443800 -0.0065414564 -0.0065414564 1.2693424e-06 1.039431e-05 1.7960063e-05 -2.4546346e-05 -0.0065414564 0 15443900 -0.0065414909 -0.0065414909 1.2983191e-06 1.0071218e-05 1.7385167e-05 -2.3561428e-05 -0.0065414909 0 15444000 -0.0065415238 -0.0065415238 1.3210877e-06 9.7605649e-06 1.6833693e-05 -2.2630995e-05 -0.0065415238 0 15444100 -0.0065415553 -0.0065415553 1.3383065e-06 9.4618194e-06 1.6304536e-05 -2.1751436e-05 -0.0065415553 0 15444200 -0.0065415854 -0.0065415854 1.3505717e-06 9.1744737e-06 1.5796652e-05 -2.0919411e-05 -0.0065415854 0 15444300 -0.0065416142 -0.0065416142 1.358423e-06 8.8980438e-06 1.5309053e-05 -2.0131828e-05 -0.0065416142 0 15444400 -0.0065416417 -0.0065416417 1.3623491e-06 8.6320677e-06 1.4840801e-05 -1.9385822e-05 -0.0065416417 0 15444500 -0.0065416681 -0.0065416681 1.3627922e-06 8.3761044e-06 1.439101e-05 -1.8678738e-05 -0.0065416681 0 15444600 -0.0065416934 -0.0065416934 1.3601521e-06 8.129733e-06 1.3958837e-05 -1.8008113e-05 -0.0065416934 0 15444700 -0.0065417178 -0.0065417178 1.3547907e-06 7.8925515e-06 1.3543485e-05 -1.7371664e-05 -0.0065417178 0 15444800 -0.0065417411 -0.0065417411 1.3470349e-06 7.6641761e-06 1.3144196e-05 -1.6767267e-05 -0.0065417411 0 15444900 -0.0065417636 -0.0065417636 1.33718e-06 7.4442403e-06 1.2760252e-05 -1.6192952e-05 -0.0065417636 0 15445000 -0.0065417853 -0.0065417853 1.3254927e-06 7.2323941e-06 1.239097e-05 -1.5646886e-05 -0.0065417853 0 15445100 -0.0065418061 -0.0065418061 1.3122136e-06 7.0283028e-06 1.2035703e-05 -1.5127364e-05 -0.0065418061 0 15445200 -0.0065418263 -0.0065418263 1.2975599e-06 6.831647e-06 1.1693833e-05 -1.4632801e-05 -0.0065418263 0 15445300 -0.0065418457 -0.0065418457 1.2817269e-06 6.6421212e-06 1.1364776e-05 -1.4161717e-05 -0.0065418457 0 15445400 -0.0065418644 -0.0065418644 1.2648908e-06 6.4594336e-06 1.1047975e-05 -1.3712736e-05 -0.0065418644 0 15445500 -0.0065418825 -0.0065418825 1.2472098e-06 6.2833051e-06 1.07429e-05 -1.3284576e-05 -0.0065418825 0 15445600 -0.0065419001 -0.0065419001 1.2288264e-06 6.1134691e-06 1.0449047e-05 -1.2876037e-05 -0.0065419001 0 15445700 -0.006541917 -0.006541917 1.2098682e-06 5.9496706e-06 1.0165937e-05 -1.2486003e-05 -0.006541917 0 15445800 -0.0065419335 -0.0065419335 1.1904497e-06 5.7916658e-06 9.8931127e-06 -1.2113429e-05 -0.0065419335 0 15445900 -0.0065419494 -0.0065419494 1.1706734e-06 5.6392215e-06 9.6301391e-06 -1.175734e-05 -0.0065419494 0 15446000 -0.0065419649 -0.0065419649 1.1506309e-06 5.4921146e-06 9.376602e-06 -1.1416824e-05 -0.0065419649 0 15446100 -0.0065419799 -0.0065419799 1.1304039e-06 5.3501319e-06 9.1321066e-06 -1.1091027e-05 -0.0065419799 0 15446200 -0.0065419945 -0.0065419945 1.1100652e-06 5.2130692e-06 8.8962765e-06 -1.077915e-05 -0.0065419945 0 15446300 -0.0065420086 -0.0065420086 1.0896795e-06 5.0807312e-06 8.6687529e-06 -1.0480446e-05 -0.0065420086 0 15446400 -0.0065420224 -0.0065420224 1.0693041e-06 4.9529311e-06 8.4491936e-06 -1.0194212e-05 -0.0065420224 0 15446500 -0.0065420358 -0.0065420358 1.0489897e-06 4.82949e-06 8.237272e-06 -9.9197929e-06 -0.0065420358 0 15446600 -0.0065420489 -0.0065420489 1.028781e-06 4.7102367e-06 8.0326768e-06 -9.6565706e-06 -0.0065420489 0 15446700 -0.0065420616 -0.0065420616 1.0087171e-06 4.5950074e-06 7.8351106e-06 -9.4039665e-06 -0.0065420616 0 15446800 -0.006542074 -0.006542074 9.8883253e-07 4.4836451e-06 7.6442897e-06 -9.1614372e-06 -0.006542074 0 15446900 -0.006542086 -0.006542086 9.6915701e-07 4.3759997e-06 7.459943e-06 -8.9284717e-06 -0.006542086 0 15447000 -0.0065420978 -0.0065420978 9.4971643e-07 4.2719273e-06 7.2818117e-06 -8.7045898e-06 -0.0065420978 0 15447100 -0.0065421093 -0.0065421093 9.3053303e-07 4.1712902e-06 7.1096487e-06 -8.4893397e-06 -0.0065421093 0 15447200 -0.0065421206 -0.0065421206 9.1162582e-07 4.0739562e-06 6.9432176e-06 -8.2822963e-06 -0.0065421206 0 15447300 -0.0065421316 -0.0065421316 8.9301083e-07 3.9797991e-06 6.7822927e-06 -8.0830593e-06 -0.0065421316 0 15447400 -0.0065421423 -0.0065421423 8.7470147e-07 3.8886977e-06 6.6266581e-06 -7.8912514e-06 -0.0065421423 0 15447500 -0.0065421528 -0.0065421528 8.5670878e-07 3.8005358e-06 6.4761076e-06 -7.7065171e-06 -0.0065421528 0 15447600 -0.0065421631 -0.0065421631 8.3904167e-07 3.7152024e-06 6.3304436e-06 -7.528521e-06 -0.0065421631 0 15447700 -0.0065421731 -0.0065421731 8.2170717e-07 3.6325907e-06 6.1894776e-06 -7.3569468e-06 -0.0065421731 0 15447800 -0.0065421829 -0.0065421829 8.0471055e-07 3.5525986e-06 6.0530289e-06 -7.1914959e-06 -0.0065421829 0 15447900 -0.0065421926 -0.0065421926 7.8805561e-07 3.4751282e-06 5.9209245e-06 -7.0318859e-06 -0.0065421926 0 15448000 -0.006542202 -0.006542202 7.7174477e-07 3.4000854e-06 5.7929993e-06 -6.8778504e-06 -0.006542202 0 15448100 -0.0065422113 -0.0065422113 7.5577924e-07 3.3273802e-06 5.6690948e-06 -6.7291372e-06 -0.0065422113 0 15448200 -0.0065422203 -0.0065422203 7.4015917e-07 3.2569262e-06 5.5490594e-06 -6.585508e-06 -0.0065422203 0 15448300 -0.0065422292 -0.0065422292 7.2488377e-07 3.1886405e-06 5.4327479e-06 -6.4467371e-06 -0.0065422292 0 15448400 -0.006542238 -0.006542238 7.099514e-07 3.1224437e-06 5.3200212e-06 -6.3126107e-06 -0.006542238 0 15448500 -0.0065422465 -0.0065422465 6.9535968e-07 3.0582595e-06 5.2107462e-06 -6.1829266e-06 -0.0065422465 0 15448600 -0.0065422549 -0.0065422549 6.811056e-07 2.9960146e-06 5.1047952e-06 -6.057493e-06 -0.0065422549 0 15448700 -0.0065422632 -0.0065422632 6.6718559e-07 2.935639e-06 5.0020457e-06 -5.936128e-06 -0.0065422632 0 15448800 -0.0065422713 -0.0065422713 6.535956e-07 2.8770652e-06 4.9023807e-06 -5.818659e-06 -0.0065422713 0 15448900 -0.0065422793 -0.0065422793 6.4033114e-07 2.8202284e-06 4.8056875e-06 -5.7049225e-06 -0.0065422793 0 15449000 -0.0065422871 -0.0065422871 6.2738737e-07 2.7650666e-06 4.7118584e-06 -5.5947629e-06 -0.0065422871 0 15449100 -0.0065422948 -0.0065422948 6.1475918e-07 2.7115201e-06 4.6207901e-06 -5.4880326e-06 -0.0065422948 0 15449200 -0.0065423024 -0.0065423024 6.0244115e-07 2.6595317e-06 4.5323832e-06 -5.3845914e-06 -0.0065423024 0 15449300 -0.0065423098 -0.0065423098 5.904277e-07 2.6090463e-06 4.4465427e-06 -5.2843059e-06 -0.0065423098 0 15449400 -0.0065423171 -0.0065423171 5.7871305e-07 2.5600112e-06 4.3631772e-06 -5.1870493e-06 -0.0065423171 0 15449500 -0.0065423244 -0.0065423244 5.672913e-07 2.5123755e-06 4.2821992e-06 -5.0927008e-06 -0.0065423244 0 15449600 -0.0065423314 -0.0065423314 5.5615645e-07 2.4660905e-06 4.2035245e-06 -5.0011456e-06 -0.0065423314 0 15449700 -0.0065423384 -0.0065423384 5.4530241e-07 2.4211094e-06 4.1270723e-06 -4.9122744e-06 -0.0065423384 0 15449800 -0.0065423453 -0.0065423453 5.3472308e-07 2.3773871e-06 4.0527651e-06 -4.825983e-06 -0.0065423453 0 15449900 -0.0065423521 -0.0065423521 5.2441227e-07 2.3348803e-06 3.9805284e-06 -4.7421719e-06 -0.0065423521 0 15450000 -0.0065423587 -0.0065423587 5.1436385e-07 2.2935475e-06 3.9102907e-06 -4.6607467e-06 -0.0065423587 0 15450100 -0.0065423653 -0.0065423653 5.0457167e-07 2.2533486e-06 3.8419833e-06 -4.5816169e-06 -0.0065423653 0 15450200 -0.0065423718 -0.0065423718 4.9502962e-07 2.2142451e-06 3.7755402e-06 -4.5046964e-06 -0.0065423718 0 15450300 -0.0065423782 -0.0065423782 4.8573161e-07 2.1762001e-06 3.7108978e-06 -4.4299031e-06 -0.0065423782 0 15450400 -0.0065423844 -0.0065423844 4.7667163e-07 2.139178e-06 3.6479952e-06 -4.3571583e-06 -0.0065423844 0 15450500 -0.0065423906 -0.0065423906 4.6784371e-07 2.1031446e-06 3.5867737e-06 -4.2863872e-06 -0.0065423906 0 15450600 -0.0065423968 -0.0065423968 4.5924198e-07 2.0680669e-06 3.527177e-06 -4.217518e-06 -0.0065423968 0 15450700 -0.0065424028 -0.0065424028 4.5086063e-07 2.0339133e-06 3.4691509e-06 -4.1504823e-06 -0.0065424028 0 15450800 -0.0065424087 -0.0065424087 4.4269396e-07 2.0006533e-06 3.4126432e-06 -4.0852146e-06 -0.0065424087 0 15450900 -0.0065424146 -0.0065424146 4.3473633e-07 1.9682575e-06 3.3576037e-06 -4.0216523e-06 -0.0065424146 0 15451000 -0.0065424204 -0.0065424204 4.2698223e-07 1.9366977e-06 3.3039843e-06 -3.9597353e-06 -0.0065424204 0 15451100 -0.0065424261 -0.0065424261 4.1942625e-07 1.9059467e-06 3.2517385e-06 -3.8994064e-06 -0.0065424261 0 15451200 -0.0065424317 -0.0065424317 4.1206306e-07 1.8759783e-06 3.2008215e-06 -3.8406106e-06 -0.0065424317 0 15451300 -0.0065424373 -0.0065424373 4.0488746e-07 1.8467673e-06 3.1511904e-06 -3.7832954e-06 -0.0065424373 0 15451400 -0.0065424428 -0.0065424428 3.9789436e-07 1.8182895e-06 3.1028038e-06 -3.7274102e-06 -0.0065424428 0 15451500 -0.0065424482 -0.0065424482 3.9107877e-07 1.7905214e-06 3.0556218e-06 -3.6729068e-06 -0.0065424482 0 15451600 -0.0065424535 -0.0065424535 3.8443581e-07 1.7634404e-06 3.009606e-06 -3.619739e-06 -0.0065424535 0 15451700 -0.0065424588 -0.0065424588 3.7796075e-07 1.737025e-06 2.9647194e-06 -3.5678622e-06 -0.0065424588 0 15451800 -0.006542464 -0.006542464 3.7164891e-07 1.7112542e-06 2.9209264e-06 -3.5172338e-06 -0.006542464 0 15451900 -0.0065424692 -0.0065424692 3.6549578e-07 1.6861077e-06 2.8781927e-06 -3.4678131e-06 -0.0065424692 0 15452000 -0.0065424743 -0.0065424743 3.5949693e-07 1.6615663e-06 2.8364852e-06 -3.4195606e-06 -0.0065424743 0 15452100 -0.0065424793 -0.0065424793 3.5364806e-07 1.637611e-06 2.795772e-06 -3.3724389e-06 -0.0065424793 0 15452200 -0.0065424843 -0.0065424843 3.4794496e-07 1.614224e-06 2.7560225e-06 -3.3264116e-06 -0.0065424843 0 15452300 -0.0065424892 -0.0065424892 3.4238354e-07 1.5913877e-06 2.717207e-06 -3.281444e-06 -0.0065424892 0 15452400 -0.0065424941 -0.0065424941 3.3695984e-07 1.5690853e-06 2.6792969e-06 -3.2375027e-06 -0.0065424941 0 15452500 -0.0065424989 -0.0065424989 3.3166996e-07 1.5473007e-06 2.6422648e-06 -3.1945556e-06 -0.0065424989 0 15452600 -0.0065425036 -0.0065425036 3.2651013e-07 1.5260182e-06 2.606084e-06 -3.1525718e-06 -0.0065425036 0 15452654 -0.0065425062 -0.0065425062 3.237766e-07 1.5147291e-06 2.5868913e-06 -3.1302906e-06 -0.0065425062 0 Loop time of 43.9727 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654087671625 -0.00654250612014 -0.00654250616704 Force two-norm initial, final = 6.95059e-05 6.84855e-06 Force max component initial, final = 6.3871e-05 1.73434e-06 Final line search alpha, max atom move = 1 1.73434e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.687 | 39.687 | 39.687 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8738 | 0.8738 | 0.8738 | 0.0 | 1.99 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.24 Other | | 3.283 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15452654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15452654 -0.0065382338 -0.0065382338 0.0059785275 -0.0026917219 0.00055926694 0.020068037 -0.0065382338 0 15452700 -0.0065382614 -0.0065382614 1.1442339e-05 -0.00028493956 -5.7921959e-05 0.00037718854 -0.0065382614 0 15452800 -0.0065382836 -0.0065382836 1.9231323e-06 9.673616e-06 1.3258777e-05 -1.7162996e-05 -0.0065382836 0 15452900 -0.0065383049 -0.0065383049 1.9015267e-06 9.7542596e-06 1.2626216e-05 -1.6675895e-05 -0.0065383049 0 15453000 -0.0065383252 -0.0065383252 1.878525e-06 9.4607443e-06 1.2240735e-05 -1.6065904e-05 -0.0065383252 0 15453100 -0.0065383447 -0.0065383447 1.8536221e-06 9.1775165e-06 1.1870925e-05 -1.5487575e-05 -0.0065383447 0 15453200 -0.0065383634 -0.0065383634 1.8271038e-06 8.904973e-06 1.1515331e-05 -1.4938992e-05 -0.0065383634 0 15453300 -0.0065383814 -0.0065383814 1.799228e-06 8.6426647e-06 1.1173332e-05 -1.4418313e-05 -0.0065383814 0 15453400 -0.0065383987 -0.0065383987 1.7702263e-06 8.3901615e-06 1.0844338e-05 -1.3923821e-05 -0.0065383987 0 15453500 -0.0065384154 -0.0065384154 1.7403067e-06 8.1470526e-06 1.0527788e-05 -1.3453921e-05 -0.0065384154 0 15453600 -0.0065384314 -0.0065384314 1.7096556e-06 7.9129463e-06 1.0223148e-05 -1.3007127e-05 -0.0065384314 0 15453700 -0.0065384469 -0.0065384469 1.6784396e-06 7.6874685e-06 9.9299081e-06 -1.2582058e-05 -0.0065384469 0 15453800 -0.0065384618 -0.0065384618 1.6468079e-06 7.4702621e-06 9.6475845e-06 -1.2177423e-05 -0.0065384618 0 15453900 -0.0065384762 -0.0065384762 1.6148934e-06 7.2609861e-06 9.3757148e-06 -1.1792021e-05 -0.0065384762 0 15454000 -0.0065384902 -0.0065384902 1.5828144e-06 7.0593148e-06 9.113859e-06 -1.1424731e-05 -0.0065384902 0 15454100 -0.0065385036 -0.0065385036 1.5506759e-06 6.8649372e-06 8.8615971e-06 -1.1074507e-05 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6.6024754e-07 2.8878272e-06 3.7238779e-06 -4.6309625e-06 -0.0065388271 0 15457900 -0.0065388332 -0.0065388332 6.4560577e-07 2.8330219e-06 3.6533303e-06 -4.5495349e-06 -0.0065388332 0 15458000 -0.0065388391 -0.0065388391 6.3136704e-07 2.7798226e-06 3.5848535e-06 -4.4705749e-06 -0.0065388391 0 15458001 -0.0065388391 -0.0065388391 6.3136704e-07 2.7798226e-06 3.5848535e-06 -4.4705749e-06 -0.0065388391 0 Loop time of 23.4728 on 1 procs for 5347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653823379014 -0.00653883913552 -0.00653883913552 Force two-norm initial, final = 5.57699e-05 7.70677e-06 Force max component initial, final = 5.30991e-05 1.82183e-06 Final line search alpha, max atom move = 0.5 9.10915e-07 Iterations, force evaluations = 5347 5348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.292 | 21.292 | 21.292 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54901 | 0.54901 | 0.54901 | 0.0 | 2.34 Output | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.01 Modify | 0.0057786 | 0.0057786 | 0.0057786 | 0.0 | 0.02 Other | | 1.624 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15458001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15458001 -0.0065351939 -0.0065351939 0.0051614324 -0.002423889 0.00047261732 0.017435569 -0.0065351939 0 15458100 -0.0065352287 -0.0065352287 2.1816017e-06 4.8285468e-06 1.4223933e-05 -1.2507675e-05 -0.0065352287 0 15458200 -0.0065352499 -0.0065352499 2.1232212e-06 1.133597e-05 1.213273e-05 -1.7099037e-05 -0.0065352499 0 15458300 -0.0065352703 -0.0065352703 2.0911218e-06 1.1005303e-05 1.1754258e-05 -1.6486195e-05 -0.0065352703 0 15458400 -0.0065352898 -0.0065352898 2.0576055e-06 1.0675165e-05 1.1400611e-05 -1.590296e-05 -0.0065352898 0 15458500 -0.0065353086 -0.0065353086 2.0229175e-06 1.0357626e-05 1.1060584e-05 -1.5349457e-05 -0.0065353086 0 15458600 -0.0065353267 -0.0065353267 1.9872885e-06 1.005217e-05 1.0733553e-05 -1.4823857e-05 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3.0123443e-06 -4.1443681e-06 -0.0065358464 0 15464200 -0.0065358521 -0.0065358521 5.5261134e-07 2.7780983e-06 2.9616996e-06 -4.0819639e-06 -0.0065358521 0 15464300 -0.0065358577 -0.0065358577 5.4103322e-07 2.731911e-06 2.9124439e-06 -4.0212552e-06 -0.0065358577 0 15464400 -0.0065358633 -0.0065358633 5.297771e-07 2.686981e-06 2.86453e-06 -3.9621796e-06 -0.0065358633 0 15464500 -0.0065358688 -0.0065358688 5.188336e-07 2.6432658e-06 2.8179125e-06 -3.9046774e-06 -0.0065358688 0 15464600 -0.0065358742 -0.0065358742 5.0819359e-07 2.6007246e-06 2.7725478e-06 -3.8486916e-06 -0.0065358742 0 15464700 -0.0065358796 -0.0065358796 4.9784815e-07 2.559318e-06 2.728394e-06 -3.7941676e-06 -0.0065358796 0 15464800 -0.006535885 -0.006535885 4.877886e-07 2.5190084e-06 2.6854106e-06 -3.7410532e-06 -0.006535885 0 15464900 -0.0065358902 -0.0065358902 4.780065e-07 2.4797592e-06 2.6435588e-06 -3.6892985e-06 -0.0065358902 0 15465000 -0.0065358955 -0.0065358955 4.6849363e-07 2.4415356e-06 2.6028012e-06 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-3.2369623e-06 -0.0065359403 0 15466000 -0.006535945 -0.006535945 3.8651899e-07 2.1088651e-06 2.2481064e-06 -3.1974146e-06 -0.006535945 0 15466100 -0.0065359497 -0.0065359497 3.7948642e-07 2.0799491e-06 2.2172784e-06 -3.1587682e-06 -0.0065359497 0 15466200 -0.0065359544 -0.0065359544 3.7264081e-07 2.0517266e-06 2.1871902e-06 -3.1209944e-06 -0.0065359544 0 15466300 -0.006535959 -0.006535959 3.6597657e-07 2.0241762e-06 2.1578188e-06 -3.0840653e-06 -0.006535959 0 15466400 -0.0065359636 -0.0065359636 3.5948824e-07 1.997277e-06 2.1291421e-06 -3.0479544e-06 -0.0065359636 0 15466500 -0.0065359681 -0.0065359681 3.5317054e-07 1.971009e-06 2.1011385e-06 -3.0126358e-06 -0.0065359681 0 15466600 -0.0065359726 -0.0065359726 3.4701839e-07 1.9453528e-06 2.0737874e-06 -2.9780851e-06 -0.0065359726 0 15466700 -0.0065359771 -0.0065359771 3.4102678e-07 1.9202898e-06 2.047069e-06 -2.9442785e-06 -0.0065359771 0 15466800 -0.0065359815 -0.0065359815 3.3519096e-07 1.8958019e-06 2.0209641e-06 -2.9111931e-06 -0.0065359815 0 15466900 -0.0065359859 -0.0065359859 3.2950623e-07 1.8718719e-06 1.995454e-06 -2.8788072e-06 -0.0065359859 0 15467000 -0.0065359902 -0.0065359902 3.2396811e-07 1.8484829e-06 1.970521e-06 -2.8470996e-06 -0.0065359902 0 15467100 -0.0065359946 -0.0065359946 3.1857221e-07 1.8256188e-06 1.9461477e-06 -2.8160499e-06 -0.0065359946 0 15467200 -0.0065359988 -0.0065359988 3.133143e-07 1.803264e-06 1.9223175e-06 -2.7856385e-06 -0.0065359988 0 15467300 -0.0065360031 -0.0065360031 3.0819029e-07 1.7814033e-06 1.8990143e-06 -2.7558467e-06 -0.0065360031 0 15467400 -0.0065360073 -0.0065360073 3.031962e-07 1.7600223e-06 1.8762225e-06 -2.7266562e-06 -0.0065360073 0 15467500 -0.0065360114 -0.0065360114 2.9832817e-07 1.7391068e-06 1.8539273e-06 -2.6980496e-06 -0.0065360114 0 15467600 -0.0065360156 -0.0065360156 2.9358248e-07 1.7186434e-06 1.8321141e-06 -2.67001e-06 -0.0065360156 0 15467700 -0.0065360197 -0.0065360197 2.8895551e-07 1.6986188e-06 1.8107688e-06 -2.6425211e-06 -0.0065360197 0 15467800 -0.0065360238 -0.0065360238 2.8444378e-07 1.6790205e-06 1.7898781e-06 -2.6155673e-06 -0.0065360238 0 15467900 -0.0065360278 -0.0065360278 2.8004389e-07 1.6598363e-06 1.7694289e-06 -2.5891334e-06 -0.0065360278 0 15468000 -0.0065360318 -0.0065360318 2.7575256e-07 1.6410541e-06 1.7494085e-06 -2.5632049e-06 -0.0065360318 0 15468001 -0.0065360318 -0.0065360318 2.7571018e-07 1.6408683e-06 1.7492104e-06 -2.5629481e-06 -0.0065360318 0 Loop time of 43.8816 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065351939323 -0.00653603180662 -0.00653603184654 Force two-norm initial, final = 4.90317e-05 6.31812e-06 Force max component initial, final = 4.61525e-05 1.42024e-06 Final line search alpha, max atom move = 1 1.42024e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.535 | 39.535 | 39.535 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1834 | 1.1834 | 1.1834 | 0.0 | 2.70 Output | 0.0034466 | 0.0034466 | 0.0034466 | 0.0 | 0.01 Modify | 0.027194 | 0.027194 | 0.027194 | 0.0 | 0.06 Other | | 3.132 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15468001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15468001 -0.0065329603 -0.0065329603 0.004439096 -0.0016093321 0.00043615655 0.014490464 -0.0065329603 0 15468100 -0.0065329817 -0.0065329817 2.0476962e-06 3.9753366e-06 9.3654774e-06 -7.1977252e-06 -0.0065329817 0 15468200 -0.0065329941 -0.0065329941 1.9821325e-06 8.7996089e-06 8.2532609e-06 -1.1106472e-05 -0.0065329941 0 15468300 -0.006533006 -0.006533006 1.9386688e-06 8.5580334e-06 8.011898e-06 -1.0753925e-05 -0.006533006 0 15468400 -0.0065330175 -0.0065330175 1.8955278e-06 8.3167089e-06 7.7863503e-06 -1.0416476e-05 -0.0065330175 0 15468500 -0.0065330287 -0.0065330287 1.8527802e-06 8.0841608e-06 7.5690183e-06 -1.0094838e-05 -0.0065330287 0 15468600 -0.0065330394 -0.0065330394 1.8104951e-06 7.8600506e-06 7.3595461e-06 -9.7881113e-06 -0.0065330394 0 15468700 -0.0065330499 -0.0065330499 1.7687322e-06 7.6440338e-06 7.1576146e-06 -9.4954518e-06 -0.0065330499 0 15468800 -0.0065330601 -0.0065330601 1.7275428e-06 7.435781e-06 6.9629186e-06 -9.2160711e-06 -0.0065330601 0 15468900 -0.0065330699 -0.0065330699 1.6869711e-06 7.2349778e-06 6.7751667e-06 -8.9492313e-06 -0.0065330699 0 15469000 -0.0065330795 -0.0065330795 1.647054e-06 7.0413236e-06 6.59408e-06 -8.6942414e-06 -0.0065330795 0 15469100 -0.0065330889 -0.0065330889 1.6078229e-06 6.8545311e-06 6.4193919e-06 -8.4504542e-06 -0.0065330889 0 15469200 -0.0065330979 -0.0065330979 1.5693034e-06 6.6743255e-06 6.2508476e-06 -8.2172629e-06 -0.0065330979 0 15469300 -0.0065331068 -0.0065331068 1.5315161e-06 6.5004442e-06 6.0882031e-06 -7.9940989e-06 -0.0065331068 0 15469400 -0.0065331154 -0.0065331154 1.4944775e-06 6.332636e-06 5.9312251e-06 -7.7804286e-06 -0.0065331154 0 15469500 -0.0065331238 -0.0065331238 1.4581999e-06 6.1706605e-06 5.7796903e-06 -7.575751e-06 -0.0065331238 0 15469600 -0.0065331321 -0.0065331321 1.4226922e-06 6.0142877e-06 5.633385e-06 -7.379596e-06 -0.0065331321 0 15469700 -0.0065331401 -0.0065331401 1.3879602e-06 5.8632976e-06 5.4921047e-06 -7.1915218e-06 -0.0065331401 0 15469800 -0.006533148 -0.006533148 1.3540066e-06 5.7174796e-06 5.3556534e-06 -7.0111131e-06 -0.006533148 0 15469900 -0.0065331556 -0.0065331556 1.3208321e-06 5.5766321e-06 5.2238437e-06 -6.8379796e-06 -0.0065331556 0 15470000 -0.0065331632 -0.0065331632 1.2884347e-06 5.440562e-06 5.0964959e-06 -6.6717537e-06 -0.0065331632 0 15470100 -0.0065331706 -0.0065331706 1.2568108e-06 5.3090844e-06 4.9734379e-06 -6.5120897e-06 -0.0065331706 0 15470200 -0.0065331778 -0.0065331778 1.225955e-06 5.1820222e-06 4.8545049e-06 -6.3586622e-06 -0.0065331778 0 15470300 -0.0065331849 -0.0065331849 1.1958603e-06 5.0592059e-06 4.739539e-06 -6.2111642e-06 -0.0065331849 0 15470400 -0.0065331918 -0.0065331918 1.1665184e-06 4.940473e-06 4.6283889e-06 -6.0693067e-06 -0.0065331918 0 15470500 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5.9967138e-07 2.7848358e-06 2.6093707e-06 -3.5951924e-06 -0.0065333498 0 15473300 -0.0065333545 -0.0065333545 5.8657409e-07 2.736768e-06 2.5643294e-06 -3.5413752e-06 -0.0065333545 0 15473400 -0.0065333592 -0.0065333592 5.738446e-07 2.6900517e-06 2.5205539e-06 -3.4890718e-06 -0.0065333592 0 15473500 -0.0065333638 -0.0065333638 5.6147221e-07 2.6446409e-06 2.478001e-06 -3.4382253e-06 -0.0065333638 0 15473600 -0.0065333684 -0.0065333684 5.4944646e-07 2.600491e-06 2.4366292e-06 -3.3887809e-06 -0.0065333684 0 15473700 -0.0065333729 -0.0065333729 5.3775718e-07 2.5575595e-06 2.3963986e-06 -3.3406866e-06 -0.0065333729 0 15473800 -0.0065333774 -0.0065333774 5.2639446e-07 2.5158053e-06 2.3572707e-06 -3.2938926e-06 -0.0065333774 0 15473900 -0.0065333819 -0.0065333819 5.1534863e-07 2.4751887e-06 2.3192085e-06 -3.2483513e-06 -0.0065333819 0 15474000 -0.0065333863 -0.0065333863 5.0461031e-07 2.4356717e-06 2.2821763e-06 -3.2040171e-06 -0.0065333863 0 15474100 -0.0065333906 -0.0065333906 4.9417034e-07 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1.9615533e-06 -2.8183538e-06 -0.0065334283 0 15475100 -0.0065334323 -0.0065334323 4.0434357e-07 2.0639831e-06 1.9338444e-06 -2.7847968e-06 -0.0065334323 0 15475200 -0.0065334363 -0.0065334363 3.9665104e-07 2.0351558e-06 1.9068278e-06 -2.7520306e-06 -0.0065334363 0 15475300 -0.0065334403 -0.0065334403 3.891655e-07 2.007044e-06 1.8804816e-06 -2.720029e-06 -0.0065334403 0 15475400 -0.0065334442 -0.0065334442 3.8188074e-07 1.9796248e-06 1.8547845e-06 -2.688767e-06 -0.0065334442 0 15475500 -0.0065334481 -0.0065334481 3.7479072e-07 1.9528766e-06 1.8297161e-06 -2.6582206e-06 -0.0065334481 0 15475600 -0.006533452 -0.006533452 3.6788959e-07 1.9267784e-06 1.8052569e-06 -2.6283665e-06 -0.006533452 0 15475700 -0.0065334558 -0.0065334558 3.6117165e-07 1.9013099e-06 1.7813878e-06 -2.5991827e-06 -0.0065334558 0 15475800 -0.0065334596 -0.0065334596 3.5463141e-07 1.8764514e-06 1.7580904e-06 -2.5706476e-06 -0.0065334596 0 15475900 -0.0065334634 -0.0065334634 3.4826355e-07 1.8521843e-06 1.7353473e-06 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-2.3168327e-06 -0.0065334962 0 15476900 -0.0065334997 -0.0065334997 2.9300422e-07 1.6383282e-06 1.5349225e-06 -2.2942381e-06 -0.0065334997 0 15477000 -0.0065335032 -0.0065335032 2.8822442e-07 1.6194935e-06 1.517271e-06 -2.2720913e-06 -0.0065335032 0 15477100 -0.0065335067 -0.0065335067 2.835646e-07 1.601069e-06 1.500004e-06 -2.2503793e-06 -0.0065335067 0 15477200 -0.0065335101 -0.0065335101 2.7902121e-07 1.5830428e-06 1.4831103e-06 -2.2290895e-06 -0.0065335101 0 15477300 -0.0065335136 -0.0065335136 2.7459085e-07 1.5654033e-06 1.4665791e-06 -2.2082098e-06 -0.0065335136 0 15477400 -0.006533517 -0.006533517 2.702702e-07 1.5481393e-06 1.4503999e-06 -2.1877287e-06 -0.006533517 0 15477500 -0.0065335203 -0.0065335203 2.6605606e-07 1.5312401e-06 1.4345627e-06 -2.1676347e-06 -0.0065335203 0 15477600 -0.0065335237 -0.0065335237 2.6194532e-07 1.5146954e-06 1.4190577e-06 -2.1479171e-06 -0.0065335237 0 15477700 -0.006533527 -0.006533527 2.5793498e-07 1.4984949e-06 1.4038755e-06 -2.1285654e-06 -0.006533527 0 15477800 -0.0065335304 -0.0065335304 2.5402212e-07 1.482629e-06 1.3890068e-06 -2.1095694e-06 -0.0065335304 0 15477900 -0.0065335337 -0.0065335337 2.5020392e-07 1.4670882e-06 1.374443e-06 -2.0909194e-06 -0.0065335337 0 15478000 -0.0065335369 -0.0065335369 2.4647764e-07 1.4518635e-06 1.3601754e-06 -2.072606e-06 -0.0065335369 0 15478001 -0.006533537 -0.006533537 2.4644084e-07 1.4517128e-06 1.3600342e-06 -2.0724246e-06 -0.006533537 0 Loop time of 43.8282 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653296032812 -0.00653353692877 -0.00653353696141 Force two-norm initial, final = 4.03081e-05 5.71243e-06 Force max component initial, final = 3.83712e-05 1.18273e-06 Final line search alpha, max atom move = 1 1.18273e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0232 | 1.0232 | 1.0232 | 0.0 | 2.33 Output | 0.0034986 | 0.0034986 | 0.0034986 | 0.0 | 0.01 Modify | 0.031276 | 0.031276 | 0.031276 | 0.0 | 0.07 Other | | 3.171 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15478001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15478001 -0.0065313337 -0.0065313337 0.0032271988 -0.0012586919 0.0004641195 0.010476169 -0.0065313337 0 15478100 -0.0065313464 -0.0065313464 1.7920662e-06 3.2209485e-06 7.1186822e-06 -4.9634321e-06 -0.0065313464 0 15478200 -0.0065313544 -0.0065313544 1.7347359e-06 7.0134337e-06 5.9999864e-06 -7.8092122e-06 -0.0065313544 0 15478300 -0.0065313622 -0.0065313622 1.6931304e-06 6.8306782e-06 5.8318932e-06 -7.5831801e-06 -0.0065313622 0 15478400 -0.0065313697 -0.0065313697 1.6522976e-06 6.647309e-06 5.6756154e-06 -7.3660315e-06 -0.0065313697 0 15478500 -0.0065313771 -0.0065313771 1.6122518e-06 6.4703601e-06 5.5248096e-06 -7.1584143e-06 -0.0065313771 0 15478600 -0.0065313842 -0.0065313842 1.5730081e-06 6.299597e-06 5.3792457e-06 -6.9598183e-06 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-0.0065316954 0 15486000 -0.0065316984 -0.0065316984 3.0536812e-07 1.5816748e-06 1.3478643e-06 -2.0134347e-06 -0.0065316984 0 15486100 -0.0065317013 -0.0065317013 3.001851e-07 1.562863e-06 1.3317749e-06 -1.9940826e-06 -0.0065317013 0 15486200 -0.0065317043 -0.0065317043 2.9513365e-07 1.5444796e-06 1.3160524e-06 -1.975131e-06 -0.0065317043 0 15486300 -0.0065317072 -0.0065317072 2.9020988e-07 1.5265119e-06 1.3006858e-06 -1.9565681e-06 -0.0065317072 0 15486400 -0.0065317102 -0.0065317102 2.8541006e-07 1.5089476e-06 1.2856647e-06 -1.9383822e-06 -0.0065317102 0 15486500 -0.0065317131 -0.0065317131 2.8073053e-07 1.4917748e-06 1.2709788e-06 -1.920562e-06 -0.0065317131 0 15486600 -0.006531716 -0.006531716 2.7616778e-07 1.4749819e-06 1.2566183e-06 -1.9030968e-06 -0.006531716 0 15486700 -0.0065317189 -0.0065317189 2.7171838e-07 1.4585578e-06 1.2425737e-06 -1.8859763e-06 -0.0065317189 0 15486800 -0.0065317217 -0.0065317217 2.6737905e-07 1.4424918e-06 1.2288357e-06 -1.8691903e-06 -0.0065317217 0 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-0.0065317495 -0.0065317495 2.2938163e-07 1.2994042e-06 1.1065045e-06 -1.7177638e-06 -0.0065317495 0 15487900 -0.0065317521 -0.0065317521 2.2606215e-07 1.2866621e-06 1.0956131e-06 -1.7040888e-06 -0.0065317521 0 15488000 -0.0065317548 -0.0065317548 2.2282026e-07 1.2741738e-06 1.0849391e-06 -1.6906521e-06 -0.0065317548 0 15488001 -0.0065317548 -0.0065317548 2.2278823e-07 1.2740502e-06 1.0848334e-06 -1.6905189e-06 -0.0065317548 0 Loop time of 43.62 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653133366352 -0.00653175482156 -0.00653175484826 Force two-norm initial, final = 2.94597e-05 5.16725e-06 Force max component initial, final = 2.77504e-05 1.01448e-06 Final line search alpha, max atom move = 1 1.01448e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.335 | 39.335 | 39.335 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.023 | 1.023 | 1.023 | 0.0 | 2.35 Output | 0.0035329 | 0.0035329 | 0.0035329 | 0.0 | 0.01 Modify | 0.071937 | 0.071937 | 0.071937 | 0.0 | 0.16 Other | | 3.187 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15488001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15488001 -0.0065304717 -0.0065304717 0.0019002702 -0.0014070164 0.0001487382 0.0069590887 -0.0065304717 0 15488100 -0.0065304789 -0.0065304789 1.366189e-06 1.864547e-06 5.3035571e-06 -3.0695372e-06 -0.0065304789 0 15488200 -0.0065304838 -0.0065304838 1.3226779e-06 5.0181713e-06 4.0376905e-06 -5.0878281e-06 -0.0065304838 0 15488300 -0.0065304886 -0.0065304886 1.2897118e-06 4.8983581e-06 3.9307231e-06 -4.9599457e-06 -0.0065304886 0 15488400 -0.0065304933 -0.0065304933 1.2575634e-06 4.7763241e-06 3.8328074e-06 -4.8364414e-06 -0.0065304933 0 15488500 -0.006530498 -0.006530498 1.22622e-06 4.6583658e-06 3.7381732e-06 -4.717879e-06 -0.006530498 0 15488600 -0.0065305025 -0.0065305025 1.1956712e-06 4.5443466e-06 3.6466828e-06 -4.6040159e-06 -0.0065305025 0 15488700 -0.006530507 -0.006530507 1.1659054e-06 4.4341192e-06 3.5582199e-06 -4.494623e-06 -0.006530507 0 15488800 -0.0065305113 -0.0065305113 1.1369104e-06 4.3275424e-06 3.4726727e-06 -4.389484e-06 -0.0065305113 0 15488900 -0.0065305156 -0.0065305156 1.1086732e-06 4.2244805e-06 3.3899339e-06 -4.2883948e-06 -0.0065305156 0 15489000 -0.0065305199 -0.0065305199 1.0811804e-06 4.1248034e-06 3.3099005e-06 -4.1911628e-06 -0.0065305199 0 15489100 -0.006530524 -0.006530524 1.0544179e-06 4.0283859e-06 3.2324734e-06 -4.0976058e-06 -0.006530524 0 15489200 -0.0065305281 -0.0065305281 1.0283714e-06 3.9351083e-06 3.1575574e-06 -4.0075516e-06 -0.0065305281 0 15489300 -0.0065305321 -0.0065305321 1.0030262e-06 3.844855e-06 3.0850611e-06 -3.9208374e-06 -0.0065305321 0 15489400 -0.0065305361 -0.0065305361 9.7836762e-07 3.7575156e-06 3.0148966e-06 -3.8373093e-06 -0.0065305361 0 15489500 -0.00653054 -0.00653054 9.5438053e-07 3.6729836e-06 2.9469796e-06 -3.7568215e-06 -0.00653054 0 15489600 -0.0065305438 -0.0065305438 9.3104984e-07 3.5911569e-06 2.8812287e-06 -3.6792361e-06 -0.0065305438 0 15489700 -0.0065305476 -0.0065305476 9.0836039e-07 3.5119373e-06 2.817566e-06 -3.6044222e-06 -0.0065305476 0 15489800 -0.0065305514 -0.0065305514 8.8629706e-07 3.4352307e-06 2.7559166e-06 -3.5322561e-06 -0.0065305514 0 15489900 -0.006530555 -0.006530555 8.6484473e-07 3.3609464e-06 2.6962082e-06 -3.4626204e-06 -0.006530555 0 15490000 -0.0065305587 -0.0065305587 8.4398836e-07 3.2889973e-06 2.6383715e-06 -3.3954037e-06 -0.0065305587 0 15490100 -0.0065305623 -0.0065305623 8.2371303e-07 3.2192997e-06 2.5823399e-06 -3.3305005e-06 -0.0065305623 0 15490200 -0.0065305659 -0.0065305659 8.0400396e-07 3.1517731e-06 2.5280492e-06 -3.2678104e-06 -0.0065305659 0 15490300 -0.0065305694 -0.0065305694 7.8484654e-07 3.0863402e-06 2.4754377e-06 -3.2072383e-06 -0.0065305694 0 15490400 -0.0065305729 -0.0065305729 7.6622632e-07 3.0229267e-06 2.4244462e-06 -3.1486939e-06 -0.0065305729 0 15490500 -0.0065305763 -0.0065305763 7.4812907e-07 2.9614609e-06 2.3750176e-06 -3.0920913e-06 -0.0065305763 0 15490600 -0.0065305797 -0.0065305797 7.3054078e-07 2.9018742e-06 2.3270969e-06 -3.0373487e-06 -0.0065305797 0 15490700 -0.0065305831 -0.0065305831 7.1344767e-07 2.8441004e-06 2.2806313e-06 -2.9843887e-06 -0.0065305831 0 15490800 -0.0065305864 -0.0065305864 6.968362e-07 2.7880758e-06 2.2355701e-06 -2.9331373e-06 -0.0065305864 0 15490900 -0.0065305897 -0.0065305897 6.8069307e-07 2.7337392e-06 2.1918643e-06 -2.8835243e-06 -0.0065305897 0 15491000 -0.006530593 -0.006530593 6.6500525e-07 2.6810319e-06 2.1494667e-06 -2.8354829e-06 -0.006530593 0 15491100 -0.0065305962 -0.0065305962 6.4975999e-07 2.629897e-06 2.1083323e-06 -2.7889493e-06 -0.0065305962 0 15491200 -0.0065305994 -0.0065305994 6.3494481e-07 2.5802801e-06 2.0684172e-06 -2.7438629e-06 -0.0065305994 0 15491300 -0.0065306026 -0.0065306026 6.2054747e-07 2.5321287e-06 2.0296795e-06 -2.7001658e-06 -0.0065306026 0 15491400 -0.0065306057 -0.0065306057 6.0655605e-07 2.4853924e-06 1.9920789e-06 -2.6578031e-06 -0.0065306057 0 15491500 -0.0065306089 -0.0065306089 5.9295887e-07 2.4400224e-06 1.9555763e-06 -2.6167221e-06 -0.0065306089 0 15491600 -0.006530612 -0.006530612 5.7974458e-07 2.3959721e-06 1.9201344e-06 -2.5768728e-06 -0.006530612 0 15491700 -0.006530615 -0.006530615 5.6690205e-07 2.3531963e-06 1.8857171e-06 -2.5382072e-06 -0.006530615 0 15491800 -0.0065306181 -0.0065306181 5.5442047e-07 2.3116517e-06 1.8522895e-06 -2.5006798e-06 -0.0065306181 0 15491900 -0.0065306211 -0.0065306211 5.4228927e-07 2.2712965e-06 1.8198182e-06 -2.464247e-06 -0.0065306211 0 15492000 -0.0065306241 -0.0065306241 5.3049818e-07 2.2320906e-06 1.7882711e-06 -2.4288671e-06 -0.0065306241 0 15492100 -0.0065306271 -0.0065306271 5.190372e-07 2.1939951e-06 1.757617e-06 -2.3945004e-06 -0.0065306271 0 15492200 -0.00653063 -0.00653063 5.0789656e-07 2.1569727e-06 1.7278259e-06 -2.3611089e-06 -0.00653063 0 15492300 -0.006530633 -0.006530633 4.9706682e-07 2.1209875e-06 1.6988692e-06 -2.3286562e-06 -0.006530633 0 15492400 -0.0065306359 -0.0065306359 4.8653873e-07 2.0860049e-06 1.6707189e-06 -2.2971076e-06 -0.0065306359 0 15492500 -0.0065306388 -0.0065306388 4.7630334e-07 2.0519915e-06 1.6433484e-06 -2.2664299e-06 -0.0065306388 0 15492600 -0.0065306416 -0.0065306416 4.6635192e-07 2.0189152e-06 1.6167318e-06 -2.2365913e-06 -0.0065306416 0 15492700 -0.0065306445 -0.0065306445 4.5667602e-07 1.986745e-06 1.5908443e-06 -2.2075612e-06 -0.0065306445 0 15492800 -0.0065306473 -0.0065306473 4.472674e-07 1.955451e-06 1.5656619e-06 -2.1793107e-06 -0.0065306473 0 15492900 -0.0065306501 -0.0065306501 4.3811807e-07 1.9250044e-06 1.5411615e-06 -2.1518117e-06 -0.0065306501 0 15493000 -0.0065306529 -0.0065306529 4.2922026e-07 1.8953775e-06 1.5173208e-06 -2.1250376e-06 -0.0065306529 0 15493100 -0.0065306557 -0.0065306557 4.2056646e-07 1.8665437e-06 1.4941184e-06 -2.0989627e-06 -0.0065306557 0 15493200 -0.0065306585 -0.0065306585 4.1214934e-07 1.838477e-06 1.4715335e-06 -2.0735625e-06 -0.0065306585 0 15493300 -0.0065306612 -0.0065306612 4.039618e-07 1.8111527e-06 1.4495461e-06 -2.0488134e-06 -0.0065306612 0 15493400 -0.0065306639 -0.0065306639 3.9599696e-07 1.7845467e-06 1.4281371e-06 -2.0246929e-06 -0.0065306639 0 15493500 -0.0065306666 -0.0065306666 3.8824814e-07 1.758636e-06 1.4072878e-06 -2.0011794e-06 -0.0065306666 0 15493600 -0.0065306693 -0.0065306693 3.8070885e-07 1.7333983e-06 1.3869803e-06 -1.978252e-06 -0.0065306693 0 15493700 -0.006530672 -0.006530672 3.7337282e-07 1.708812e-06 1.3671974e-06 -1.9558909e-06 -0.006530672 0 15493800 -0.0065306746 -0.0065306746 3.6623394e-07 1.6848564e-06 1.3479223e-06 -1.9340769e-06 -0.0065306746 0 15493900 -0.0065306773 -0.0065306773 3.5928628e-07 1.6615115e-06 1.3291389e-06 -1.9127916e-06 -0.0065306773 0 15494000 -0.0065306799 -0.0065306799 3.5252415e-07 1.6387581e-06 1.3108318e-06 -1.8920174e-06 -0.0065306799 0 15494100 -0.0065306825 -0.0065306825 3.4594197e-07 1.6165773e-06 1.292986e-06 -1.8717374e-06 -0.0065306825 0 15494200 -0.0065306851 -0.0065306851 3.3953436e-07 1.5949514e-06 1.275587e-06 -1.8519353e-06 -0.0065306851 0 15494300 -0.0065306877 -0.0065306877 3.3329609e-07 1.573863e-06 1.2586208e-06 -1.8325954e-06 -0.0065306877 0 15494400 -0.0065306902 -0.0065306902 3.2722212e-07 1.5532952e-06 1.242074e-06 -1.8137028e-06 -0.0065306902 0 15494500 -0.0065306928 -0.0065306928 3.2130751e-07 1.5332319e-06 1.2259335e-06 -1.7952429e-06 -0.0065306928 0 15494600 -0.0065306953 -0.0065306953 3.1554755e-07 1.5136576e-06 1.2101869e-06 -1.7772018e-06 -0.0065306953 0 15494700 -0.0065306978 -0.0065306978 3.0993762e-07 1.4945571e-06 1.1948219e-06 -1.7595662e-06 -0.0065306978 0 15494800 -0.0065307003 -0.0065307003 3.0447325e-07 1.4759159e-06 1.179827e-06 -1.7423232e-06 -0.0065307003 0 15494900 -0.0065307028 -0.0065307028 2.9915012e-07 1.45772e-06 1.1651907e-06 -1.7254604e-06 -0.0065307028 0 15495000 -0.0065307053 -0.0065307053 2.9396404e-07 1.4399558e-06 1.1509022e-06 -1.7089659e-06 -0.0065307053 0 15495100 -0.0065307078 -0.0065307078 2.8891096e-07 1.4226102e-06 1.1369509e-06 -1.6928283e-06 -0.0065307078 0 15495200 -0.0065307102 -0.0065307102 2.8398694e-07 1.4056706e-06 1.1233267e-06 -1.6770365e-06 -0.0065307102 0 15495300 -0.0065307127 -0.0065307127 2.7918818e-07 1.3891247e-06 1.1100197e-06 -1.6615798e-06 -0.0065307127 0 15495400 -0.0065307151 -0.0065307151 2.7451098e-07 1.3729607e-06 1.0970203e-06 -1.6464481e-06 -0.0065307151 0 15495500 -0.0065307175 -0.0065307175 2.6995177e-07 1.3571672e-06 1.0843195e-06 -1.6316314e-06 -0.0065307175 0 15495600 -0.0065307199 -0.0065307199 2.6550709e-07 1.3417332e-06 1.0719083e-06 -1.6171202e-06 -0.0065307199 0 15495700 -0.0065307223 -0.0065307223 2.6117358e-07 1.3266481e-06 1.0597781e-06 -1.6029054e-06 -0.0065307223 0 15495800 -0.0065307247 -0.0065307247 2.5694799e-07 1.3119014e-06 1.0479207e-06 -1.5889782e-06 -0.0065307247 0 15495900 -0.0065307271 -0.0065307271 2.5282718e-07 1.2974834e-06 1.0363281e-06 -1.5753299e-06 -0.0065307271 0 15496000 -0.0065307294 -0.0065307294 2.4880808e-07 1.2833843e-06 1.0249924e-06 -1.5619525e-06 -0.0065307294 0 15496100 -0.0065307318 -0.0065307318 2.4488776e-07 1.2695949e-06 1.0139063e-06 -1.5488379e-06 -0.0065307318 0 15496200 -0.0065307341 -0.0065307341 2.4106335e-07 1.2561062e-06 1.0030624e-06 -1.5359786e-06 -0.0065307341 0 15496300 -0.0065307364 -0.0065307364 2.3733207e-07 1.2429095e-06 9.9245382e-07 -1.5233671e-06 -0.0065307364 0 15496400 -0.0065307387 -0.0065307387 2.3369124e-07 1.2299963e-06 9.8207374e-07 -1.5109963e-06 -0.0065307387 0 15496500 -0.006530741 -0.006530741 2.3013827e-07 1.2173587e-06 9.7191561e-07 -1.4988595e-06 -0.006530741 0 15496600 -0.0065307433 -0.0065307433 2.2667061e-07 1.2049886e-06 9.6197309e-07 -1.4869498e-06 -0.0065307433 0 15496700 -0.0065307456 -0.0065307456 2.2328583e-07 1.1928784e-06 9.5224006e-07 -1.475261e-06 -0.0065307456 0 15496800 -0.0065307479 -0.0065307479 2.1998157e-07 1.181021e-06 9.427106e-07 -1.4637868e-06 -0.0065307479 0 15496900 -0.0065307501 -0.0065307501 2.1675554e-07 1.169409e-06 9.3337899e-07 -1.4525214e-06 -0.0065307501 0 15497000 -0.0065307524 -0.0065307524 2.1360551e-07 1.1580357e-06 9.2423962e-07 -1.4414588e-06 -0.0065307524 0 15497100 -0.0065307546 -0.0065307546 2.1052932e-07 1.1468943e-06 9.1528719e-07 -1.4305935e-06 -0.0065307546 0 15497200 -0.0065307568 -0.0065307568 2.0752491e-07 1.1359785e-06 9.0651649e-07 -1.4199202e-06 -0.0065307568 0 15497300 -0.006530759 -0.006530759 2.0459023e-07 1.1252819e-06 8.9792246e-07 -1.4094337e-06 -0.006530759 0 15497400 -0.0065307613 -0.0065307613 2.0172335e-07 1.1147986e-06 8.8950027e-07 -1.3991288e-06 -0.0065307613 0 15497500 -0.0065307634 -0.0065307634 1.9892234e-07 1.1045226e-06 8.8124517e-07 -1.3890008e-06 -0.0065307634 0 15497600 -0.0065307656 -0.0065307656 1.9618539e-07 1.0944484e-06 8.7315262e-07 -1.3790449e-06 -0.0065307656 0 15497700 -0.0065307678 -0.0065307678 1.935107e-07 1.0845705e-06 8.6521822e-07 -1.3692566e-06 -0.0065307678 0 15497800 -0.00653077 -0.00653077 1.9089655e-07 1.0748834e-06 8.5743767e-07 -1.3596314e-06 -0.00653077 0 15497900 -0.0065307721 -0.0065307721 1.8834126e-07 1.0653822e-06 8.4980682e-07 -1.3501653e-06 -0.0065307721 0 15498000 -0.0065307743 -0.0065307743 1.8584321e-07 1.0560618e-06 8.4232168e-07 -1.3408539e-06 -0.0065307743 0 15498001 -0.0065307743 -0.0065307743 1.8581851e-07 1.0559695e-06 8.4224755e-07 -1.3407615e-06 -0.0065307743 0 Loop time of 43.7815 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653047170687 -0.00653077427246 -0.00653077429387 Force two-norm initial, final = 2.01433e-05 4.62733e-06 Force max component initial, final = 1.84385e-05 8.86033e-07 Final line search alpha, max atom move = 1 8.86033e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.693 | 39.693 | 39.693 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8192 | 0.8192 | 0.8192 | 0.0 | 1.87 Output | 0.025339 | 0.025339 | 0.025339 | 0.0 | 0.06 Modify | 0.010714 | 0.010714 | 0.010714 | 0.0 | 0.02 Other | | 3.234 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15498001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15498001 -0.0065300339 -0.0065300339 0.0011077483 -0.00060320002 0.0001257073 0.0038007375 -0.0065300339 0 15498100 -0.0065300375 -0.0065300375 8.6314644e-07 1.5455043e-06 2.922155e-06 -1.87822e-06 -0.0065300375 0 15498200 -0.0065300404 -0.0065300404 8.3693282e-07 3.0802959e-06 2.3988468e-06 -2.9683442e-06 -0.0065300404 0 15498300 -0.0065300433 -0.0065300433 8.1627314e-07 3.014532e-06 2.3426238e-06 -2.9083364e-06 -0.0065300433 0 15498400 -0.0065300462 -0.0065300462 7.9619337e-07 2.947905e-06 2.2907159e-06 -2.8500407e-06 -0.0065300462 0 15498500 -0.006530049 -0.006530049 7.766777e-07 2.883382e-06 2.2404553e-06 -2.7938041e-06 -0.006530049 0 15498600 -0.0065300518 -0.0065300518 7.5771179e-07 2.8208957e-06 2.1917762e-06 -2.7395366e-06 -0.0065300518 0 15498700 -0.0065300546 -0.0065300546 7.3928146e-07 2.7603739e-06 2.144623e-06 -2.6871525e-06 -0.0065300546 0 15498800 -0.0065300574 -0.0065300574 7.2137269e-07 2.701747e-06 2.0989419e-06 -2.6365709e-06 -0.0065300574 0 15498900 -0.0065300601 -0.0065300601 7.0397165e-07 2.6449481e-06 2.0546812e-06 -2.5877144e-06 -0.0065300601 0 15499000 -0.0065300628 -0.0065300628 6.8706476e-07 2.5899128e-06 2.0117913e-06 -2.5405098e-06 -0.0065300628 0 15499100 -0.0065300654 -0.0065300654 6.7063861e-07 2.536579e-06 1.9702242e-06 -2.4948874e-06 -0.0065300654 0 15499200 -0.0065300681 -0.0065300681 6.5468005e-07 2.4848872e-06 1.9299339e-06 -2.4507809e-06 -0.0065300681 0 15499300 -0.0065300707 -0.0065300707 6.3917619e-07 2.43478e-06 1.8908759e-06 -2.4081273e-06 -0.0065300707 0 15499400 -0.0065300732 -0.0065300732 6.2411435e-07 2.3862021e-06 1.8530075e-06 -2.3668665e-06 -0.0065300732 0 15499500 -0.0065300758 -0.0065300758 6.0948213e-07 2.3391003e-06 1.8162876e-06 -2.3269414e-06 -0.0065300758 0 15499600 -0.0065300783 -0.0065300783 5.952674e-07 2.2934234e-06 1.7806764e-06 -2.2882977e-06 -0.0065300783 0 15499700 -0.0065300809 -0.0065300809 5.8145829e-07 2.2491223e-06 1.746136e-06 -2.2508834e-06 -0.0065300809 0 15499800 -0.0065300834 -0.0065300834 5.6804315e-07 2.2061493e-06 1.7126294e-06 -2.2146492e-06 -0.0065300834 0 15499900 -0.0065300858 -0.0065300858 5.5501069e-07 2.1644588e-06 1.6801213e-06 -2.179548e-06 -0.0065300858 0 15500000 -0.0065300883 -0.0065300883 5.423498e-07 2.1240067e-06 1.6485775e-06 -2.1455349e-06 -0.0065300883 0 15500100 -0.0065300907 -0.0065300907 5.3004968e-07 2.0847508e-06 1.6179653e-06 -2.112567e-06 -0.0065300907 0 15500200 -0.0065300932 -0.0065300932 5.1809982e-07 2.0466502e-06 1.5882528e-06 -2.0806036e-06 -0.0065300932 0 15500300 -0.0065300956 -0.0065300956 5.0648992e-07 2.0096655e-06 1.5594097e-06 -2.0496054e-06 -0.0065300956 0 15500400 -0.0065300979 -0.0065300979 4.9520998e-07 1.9737589e-06 1.5314064e-06 -2.0195354e-06 -0.0065300979 0 15500500 -0.0065301003 -0.0065301003 4.8425028e-07 1.9388939e-06 1.5042148e-06 -1.9903578e-06 -0.0065301003 0 15500600 -0.0065301027 -0.0065301027 4.7360129e-07 1.9050353e-06 1.4778074e-06 -1.9620388e-06 -0.0065301027 0 15500700 -0.006530105 -0.006530105 4.632538e-07 1.8721492e-06 1.452158e-06 -1.9345458e-06 -0.006530105 0 15500800 -0.0065301073 -0.0065301073 4.5319884e-07 1.8402031e-06 1.4272412e-06 -1.9078477e-06 -0.0065301073 0 15500900 -0.0065301096 -0.0065301096 4.4342767e-07 1.8091653e-06 1.4030326e-06 -1.8819149e-06 -0.0065301096 0 15501000 -0.0065301119 -0.0065301119 4.3393179e-07 1.7790057e-06 1.3795085e-06 -1.8567189e-06 -0.0065301119 0 15501100 -0.0065301142 -0.0065301142 4.2470294e-07 1.7496949e-06 1.3566463e-06 -1.8322325e-06 -0.0065301142 0 15501200 -0.0065301165 -0.0065301165 4.1573312e-07 1.7212049e-06 1.3344241e-06 -1.8084296e-06 -0.0065301165 0 15501300 -0.0065301187 -0.0065301187 4.0701453e-07 1.6935084e-06 1.3128207e-06 -1.7852855e-06 -0.0065301187 0 15501400 -0.0065301209 -0.0065301209 3.9853962e-07 1.6665792e-06 1.2918158e-06 -1.7627762e-06 -0.0065301209 0 15501500 -0.0065301232 -0.0065301232 3.9030103e-07 1.6403922e-06 1.2713897e-06 -1.7408788e-06 -0.0065301232 0 15501600 -0.0065301254 -0.0065301254 3.8229164e-07 1.6149229e-06 1.2515236e-06 -1.7195716e-06 -0.0065301254 0 15501700 -0.0065301276 -0.0065301276 3.7450453e-07 1.5901479e-06 1.232199e-06 -1.6988333e-06 -0.0065301276 0 15501800 -0.0065301298 -0.0065301298 3.6693297e-07 1.5660446e-06 1.2133984e-06 -1.6786441e-06 -0.0065301298 0 15501900 -0.0065301319 -0.0065301319 3.5957046e-07 1.5425911e-06 1.1951048e-06 -1.6589845e-06 -0.0065301319 0 15502000 -0.0065301341 -0.0065301341 3.5241069e-07 1.5197663e-06 1.1773018e-06 -1.6398361e-06 -0.0065301341 0 15502100 -0.0065301362 -0.0065301362 3.454475e-07 1.4975499e-06 1.1599736e-06 -1.621181e-06 -0.0065301362 0 15502200 -0.0065301384 -0.0065301384 3.3867497e-07 1.4759224e-06 1.1431049e-06 -1.6030024e-06 -0.0065301384 0 15502300 -0.0065301405 -0.0065301405 3.3208733e-07 1.4548648e-06 1.126681e-06 -1.5852838e-06 -0.0065301405 0 15502400 -0.0065301426 -0.0065301426 3.2567899e-07 1.4343589e-06 1.1106876e-06 -1.5680095e-06 -0.0065301426 0 15502500 -0.0065301447 -0.0065301447 3.1944452e-07 1.414387e-06 1.0951111e-06 -1.5511645e-06 -0.0065301447 0 15502600 -0.0065301468 -0.0065301468 3.1337869e-07 1.3949322e-06 1.0799381e-06 -1.5347343e-06 -0.0065301468 0 15502700 -0.0065301489 -0.0065301489 3.0747639e-07 1.3759781e-06 1.065156e-06 -1.518705e-06 -0.0065301489 0 15502800 -0.006530151 -0.006530151 3.017327e-07 1.3575088e-06 1.0507524e-06 -1.5030632e-06 -0.006530151 0 15502900 -0.006530153 -0.006530153 2.9614282e-07 1.3395092e-06 1.0367154e-06 -1.4877961e-06 -0.006530153 0 15503000 -0.0065301551 -0.0065301551 2.9070214e-07 1.3219643e-06 1.0230335e-06 -1.4728913e-06 -0.0065301551 0 15503100 -0.0065301571 -0.0065301571 2.8540615e-07 1.30486e-06 1.0096955e-06 -1.4583371e-06 -0.0065301571 0 15503200 -0.0065301592 -0.0065301592 2.8025052e-07 1.2881826e-06 9.9669084e-07 -1.4441218e-06 -0.0065301592 0 15503300 -0.0065301612 -0.0065301612 2.7523101e-07 1.2719187e-06 9.8400907e-07 -1.4302347e-06 -0.0065301612 0 15503400 -0.0065301632 -0.0065301632 2.7034355e-07 1.2560555e-06 9.7164022e-07 -1.4166651e-06 -0.0065301632 0 15503500 -0.0065301652 -0.0065301652 2.655842e-07 1.2405808e-06 9.5957465e-07 -1.4034029e-06 -0.0065301652 0 15503600 -0.0065301672 -0.0065301672 2.6094911e-07 1.2254825e-06 9.4780301e-07 -1.3904382e-06 -0.0065301672 0 15503700 -0.0065301692 -0.0065301692 2.5643456e-07 1.210749e-06 9.3631631e-07 -1.3777617e-06 -0.0065301692 0 15503800 -0.0065301712 -0.0065301712 2.5203697e-07 1.1963693e-06 9.2510586e-07 -1.3653643e-06 -0.0065301712 0 15503900 -0.0065301732 -0.0065301732 2.4775285e-07 1.1823325e-06 9.1416322e-07 -1.3532372e-06 -0.0065301732 0 15504000 -0.0065301751 -0.0065301751 2.4357884e-07 1.1686283e-06 9.0348031e-07 -1.3413721e-06 -0.0065301751 0 15504100 -0.0065301771 -0.0065301771 2.3951165e-07 1.1552466e-06 8.9304925e-07 -1.3297609e-06 -0.0065301771 0 15504200 -0.006530179 -0.006530179 2.3554812e-07 1.1421776e-06 8.8286247e-07 -1.3183957e-06 -0.006530179 0 15504300 -0.0065301809 -0.0065301809 2.316852e-07 1.129412e-06 8.7291265e-07 -1.307269e-06 -0.0065301809 0 15504400 -0.0065301829 -0.0065301829 2.2791991e-07 1.1169407e-06 8.6319268e-07 -1.2963737e-06 -0.0065301829 0 15504500 -0.0065301848 -0.0065301848 2.2424937e-07 1.1047549e-06 8.5369574e-07 -1.2857026e-06 -0.0065301848 0 15504600 -0.0065301867 -0.0065301867 2.206708e-07 1.0928462e-06 8.444152e-07 -1.275249e-06 -0.0065301867 0 15504700 -0.0065301886 -0.0065301886 2.171815e-07 1.0812064e-06 8.3534466e-07 -1.2650065e-06 -0.0065301886 0 15504800 -0.0065301905 -0.0065301905 2.1377885e-07 1.0698274e-06 8.2647795e-07 -1.2549688e-06 -0.0065301905 0 15504900 -0.0065301924 -0.0065301924 2.1046033e-07 1.0587018e-06 8.1780906e-07 -1.2451299e-06 -0.0065301924 0 15505000 -0.0065301943 -0.0065301943 2.0722347e-07 1.047822e-06 8.0933223e-07 -1.2354838e-06 -0.0065301943 0 15505100 -0.0065301961 -0.0065301961 2.0406592e-07 1.0371809e-06 8.0104186e-07 -1.226025e-06 -0.0065301961 0 15505200 -0.006530198 -0.006530198 2.0098537e-07 1.0267716e-06 7.9293256e-07 -1.2167481e-06 -0.006530198 0 15505300 -0.0065301998 -0.0065301998 1.9797958e-07 1.0165874e-06 7.8499906e-07 -1.2076477e-06 -0.0065301998 0 15505400 -0.0065302017 -0.0065302017 1.9504641e-07 1.0066218e-06 7.7723634e-07 -1.1987189e-06 -0.0065302017 0 15505500 -0.0065302035 -0.0065302035 1.9218374e-07 9.9686845e-07 7.6963947e-07 -1.1899567e-06 -0.0065302035 0 15505600 -0.0065302054 -0.0065302054 1.8938958e-07 9.8732142e-07 7.6220374e-07 -1.1813564e-06 -0.0065302054 0 15505700 -0.0065302072 -0.0065302072 1.8666194e-07 9.7797478e-07 7.5492455e-07 -1.1729135e-06 -0.0065302072 0 15505800 -0.006530209 -0.006530209 1.8399894e-07 9.6882287e-07 7.4779748e-07 -1.1646235e-06 -0.006530209 0 15505900 -0.0065302108 -0.0065302108 1.8139871e-07 9.5986017e-07 7.4081824e-07 -1.1564823e-06 -0.0065302108 0 15506000 -0.0065302126 -0.0065302126 1.788595e-07 9.5108141e-07 7.3398266e-07 -1.1484856e-06 -0.0065302126 0 15506100 -0.0065302144 -0.0065302144 1.7637955e-07 9.424814e-07 7.2728674e-07 -1.1406295e-06 -0.0065302144 0 15506200 -0.0065302162 -0.0065302162 1.7395721e-07 9.3405519e-07 7.2072658e-07 -1.1329101e-06 -0.0065302162 0 15506300 -0.006530218 -0.006530218 1.7159085e-07 9.2579796e-07 7.1429842e-07 -1.1253238e-06 -0.006530218 0 15506400 -0.0065302198 -0.0065302198 1.6927888e-07 9.1770502e-07 7.079986e-07 -1.117867e-06 -0.0065302198 0 15506500 -0.0065302215 -0.0065302215 1.6701978e-07 9.0977186e-07 7.0182361e-07 -1.1105361e-06 -0.0065302215 0 15506600 -0.0065302233 -0.0065302233 1.6481209e-07 9.019941e-07 6.9577002e-07 -1.1033279e-06 -0.0065302233 0 15506700 -0.0065302251 -0.0065302251 1.6265436e-07 8.9436753e-07 6.8983452e-07 -1.096239e-06 -0.0065302251 0 15506800 -0.0065302268 -0.0065302268 1.6054522e-07 8.8688803e-07 6.8401391e-07 -1.0892663e-06 -0.0065302268 0 15506900 -0.0065302286 -0.0065302286 1.5848331e-07 8.7955161e-07 6.7830508e-07 -1.0824068e-06 -0.0065302286 0 15507000 -0.0065302303 -0.0065302303 1.5646735e-07 8.7235447e-07 6.7270504e-07 -1.0756575e-06 -0.0065302303 0 15507100 -0.006530232 -0.006530232 1.5449603e-07 8.6529283e-07 6.6721084e-07 -1.0690156e-06 -0.006530232 0 15507200 -0.0065302337 -0.0065302337 1.5256818e-07 8.5836311e-07 6.618197e-07 -1.0624783e-06 -0.0065302337 0 15507300 -0.0065302355 -0.0065302355 1.5068258e-07 8.5156178e-07 6.5652886e-07 -1.0560429e-06 -0.0065302355 0 15507400 -0.0065302372 -0.0065302372 1.4883807e-07 8.4488548e-07 6.5133566e-07 -1.0497069e-06 -0.0065302372 0 15507500 -0.0065302389 -0.0065302389 1.4703357e-07 8.3833092e-07 6.4623758e-07 -1.0434678e-06 -0.0065302389 0 15507600 -0.0065302406 -0.0065302406 1.4526797e-07 8.318949e-07 6.4123208e-07 -1.0373231e-06 -0.0065302406 0 15507700 -0.0065302423 -0.0065302423 1.4354023e-07 8.2557435e-07 6.3631677e-07 -1.0312704e-06 -0.0065302423 0 15507800 -0.006530244 -0.006530244 1.4184932e-07 8.1936626e-07 6.3148931e-07 -1.0253076e-06 -0.006530244 0 15507900 -0.0065302456 -0.0065302456 1.4019427e-07 8.1326774e-07 6.2674742e-07 -1.0194324e-06 -0.0065302456 0 15508000 -0.0065302473 -0.0065302473 1.3857411e-07 8.0727598e-07 6.2208893e-07 -1.0136426e-06 -0.0065302473 0 15508001 -0.0065302473 -0.0065302473 1.3855809e-07 8.072166e-07 6.2204276e-07 -1.0135851e-06 -0.0065302473 0 Loop time of 43.7268 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653003387933 -0.00653024730367 -0.00653024732038 Force two-norm initial, final = 1.15928e-05 4.08704e-06 Force max component initial, final = 1.00719e-05 7.5572e-07 Final line search alpha, max atom move = 1 7.5572e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.32 Output | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.05 Modify | 0.010821 | 0.010821 | 0.010821 | 0.0 | 0.02 Other | | 3.229 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15508001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15508001 -0.0065301155 -0.0065301155 0.00019867934 -0.00011864497 3.7239828e-05 0.00067744316 -0.0065301155 0 15508100 -0.0065301173 -0.0065301173 2.6633855e-07 8.4047556e-07 1.0187795e-06 -1.0602394e-06 -0.0065301173 0 15508200 -0.006530119 -0.006530119 2.602812e-07 1.1497742e-06 8.8523061e-07 -1.2541612e-06 -0.006530119 0 15508300 -0.0065301207 -0.0065301207 2.5520475e-07 1.1347038e-06 8.7246457e-07 -1.2415541e-06 -0.0065301207 0 15508400 -0.0065301225 -0.0065301225 2.5027138e-07 1.1194034e-06 8.6059775e-07 -1.229187e-06 -0.0065301225 0 15508500 -0.0065301242 -0.0065301242 2.4547645e-07 1.1045089e-06 8.4904904e-07 -1.2171286e-06 -0.0065301242 0 15508600 -0.0065301259 -0.0065301259 2.4081565e-07 1.0900089e-06 8.3780655e-07 -1.2053685e-06 -0.0065301259 0 15508700 -0.0065301276 -0.0065301276 2.3628482e-07 1.0758907e-06 8.2686043e-07 -1.1938967e-06 -0.0065301276 0 15508800 -0.0065301293 -0.0065301293 2.3187992e-07 1.0621419e-06 8.1620114e-07 -1.1827033e-06 -0.0065301293 0 15508900 -0.0065301309 -0.0065301309 2.2759704e-07 1.0487507e-06 8.0581948e-07 -1.1717791e-06 -0.0065301309 0 15509000 -0.0065301326 -0.0065301326 2.2343239e-07 1.0357057e-06 7.9570658e-07 -1.1611151e-06 -0.0065301326 0 15509100 -0.0065301343 -0.0065301343 2.1938232e-07 1.0229958e-06 7.8585389e-07 -1.1507027e-06 -0.0065301343 0 15509200 -0.006530136 -0.006530136 2.1544327e-07 1.0106103e-06 7.7625311e-07 -1.1405337e-06 -0.006530136 0 15509300 -0.0065301376 -0.0065301376 2.1161181e-07 9.9853907e-07 7.668963e-07 -1.1305999e-06 -0.0065301376 0 15509400 -0.0065301393 -0.0065301393 2.0788462e-07 9.8677202e-07 7.5777574e-07 -1.1208939e-06 -0.0065301393 0 15509500 -0.0065301409 -0.0065301409 2.0425849e-07 9.7529962e-07 7.4888397e-07 -1.1114081e-06 -0.0065301409 0 15509600 -0.0065301425 -0.0065301425 2.0073029e-07 9.6411259e-07 7.4021383e-07 -1.1021356e-06 -0.0065301425 0 15509700 -0.0065301442 -0.0065301442 1.9729701e-07 9.53202e-07 7.3175836e-07 -1.0930693e-06 -0.0065301442 0 15509800 -0.0065301458 -0.0065301458 1.9395573e-07 9.4255921e-07 7.2351087e-07 -1.0842029e-06 -0.0065301458 0 15509900 -0.0065301474 -0.0065301474 1.9070364e-07 9.3217588e-07 7.1546489e-07 -1.0755299e-06 -0.0065301474 0 15510000 -0.006530149 -0.006530149 1.8753799e-07 9.2204397e-07 7.0761417e-07 -1.0670442e-06 -0.006530149 0 15510100 -0.0065301506 -0.0065301506 1.8445615e-07 9.1215569e-07 6.9995267e-07 -1.0587399e-06 -0.0065301506 0 15510200 -0.0065301522 -0.0065301522 1.8145556e-07 9.0250354e-07 6.9247455e-07 -1.0506114e-06 -0.0065301522 0 15510300 -0.0065301538 -0.0065301538 1.7853372e-07 8.9308023e-07 6.8517418e-07 -1.0426532e-06 -0.0065301538 0 15510400 -0.0065301554 -0.0065301554 1.7568826e-07 8.8387878e-07 6.7804613e-07 -1.0348601e-06 -0.0065301554 0 15510500 -0.006530157 -0.006530157 1.7291685e-07 8.7489239e-07 6.7108513e-07 -1.027227e-06 -0.006530157 0 15510600 -0.0065301586 -0.0065301586 1.7021724e-07 8.6611455e-07 6.6428609e-07 -1.0197489e-06 -0.0065301586 0 15510700 -0.0065301602 -0.0065301602 1.6758726e-07 8.575389e-07 6.5764412e-07 -1.0124212e-06 -0.0065301602 0 15510800 -0.0065301617 -0.0065301617 1.6502481e-07 8.4915935e-07 6.5115447e-07 -1.0052394e-06 -0.0065301617 0 15510900 -0.0065301633 -0.0065301633 1.6252784e-07 8.4096998e-07 6.4481254e-07 -9.9819899e-07 -0.0065301633 0 15511000 -0.0065301649 -0.0065301649 1.600944e-07 8.329651e-07 6.386139e-07 -9.912958e-07 -0.0065301649 0 15511100 -0.0065301664 -0.0065301664 1.5772257e-07 8.2513917e-07 6.3255428e-07 -9.8452573e-07 -0.0065301664 0 15511200 -0.006530168 -0.006530168 1.5541052e-07 8.1748689e-07 6.2662953e-07 -9.7788488e-07 -0.006530168 0 15511300 -0.0065301695 -0.0065301695 1.5315643e-07 8.1000307e-07 6.2083564e-07 -9.7136941e-07 -0.0065301695 0 15511400 -0.006530171 -0.006530171 1.5095861e-07 8.0268276e-07 6.1516876e-07 -9.6497568e-07 -0.006530171 0 15511500 -0.0065301726 -0.0065301726 1.4881537e-07 7.9552111e-07 6.0962512e-07 -9.5870012e-07 -0.0065301726 0 15511600 -0.0065301741 -0.0065301741 1.4672508e-07 7.8851347e-07 6.0420112e-07 -9.5253934e-07 -0.0065301741 0 15511700 -0.0065301756 -0.0065301756 1.4468619e-07 7.8165536e-07 5.9889326e-07 -9.4649004e-07 -0.0065301756 0 15511800 -0.0065301771 -0.0065301771 1.4269717e-07 7.7494239e-07 5.9369815e-07 -9.4054902e-07 -0.0065301771 0 15511900 -0.0065301786 -0.0065301786 1.4075656e-07 7.6837037e-07 5.8861252e-07 -9.347132e-07 -0.0065301786 0 15512000 -0.0065301801 -0.0065301801 1.3886293e-07 7.619352e-07 5.8363321e-07 -9.2897962e-07 -0.0065301801 0 15512100 -0.0065301816 -0.0065301816 1.3701491e-07 7.5563298e-07 5.7875714e-07 -9.233454e-07 -0.0065301816 0 15512200 -0.0065301831 -0.0065301831 1.3521117e-07 7.4945987e-07 5.7398137e-07 -9.1780775e-07 -0.0065301831 0 15512300 -0.0065301846 -0.0065301846 1.334504e-07 7.4341218e-07 5.6930303e-07 -9.1236401e-07 -0.0065301846 0 15512400 -0.0065301861 -0.0065301861 1.3173136e-07 7.3748634e-07 5.6471933e-07 -9.0701158e-07 -0.0065301861 0 15512500 -0.0065301876 -0.0065301876 1.3005286e-07 7.3167891e-07 5.6022762e-07 -9.0174795e-07 -0.0065301876 0 15512600 -0.0065301891 -0.0065301891 1.2841371e-07 7.2598655e-07 5.5582528e-07 -8.9657071e-07 -0.0065301891 0 15512700 -0.0065301905 -0.0065301905 1.2681277e-07 7.2040601e-07 5.515098e-07 -8.914775e-07 -0.0065301905 0 15512800 -0.006530192 -0.006530192 1.2524896e-07 7.1493419e-07 5.4727875e-07 -8.8646607e-07 -0.006530192 0 15512900 -0.0065301934 -0.0065301934 1.2372119e-07 7.0956803e-07 5.4312978e-07 -8.8153423e-07 -0.0065301934 0 15513000 -0.0065301949 -0.0065301949 1.2222846e-07 7.0430463e-07 5.3906061e-07 -8.7667985e-07 -0.0065301949 0 15513100 -0.0065301964 -0.0065301964 1.2076976e-07 6.9914113e-07 5.3506906e-07 -8.719009e-07 -0.0065301964 0 15513200 -0.0065301978 -0.0065301978 1.1934412e-07 6.9407479e-07 5.3115294e-07 -8.6719538e-07 -0.0065301978 0 15513300 -0.0065301992 -0.0065301992 1.1795061e-07 6.8910295e-07 5.2731023e-07 -8.6256136e-07 -0.0065301992 0 15513400 -0.0065302007 -0.0065302007 1.1658831e-07 6.8422303e-07 5.2353892e-07 -8.5799702e-07 -0.0065302007 0 15513500 -0.0065302021 -0.0065302021 1.1525637e-07 6.7943255e-07 5.1983706e-07 -8.5350051e-07 -0.0065302021 0 15513600 -0.0065302035 -0.0065302035 1.1395391e-07 6.747291e-07 5.162028e-07 -8.4907015e-07 -0.0065302035 0 15513700 -0.006530205 -0.006530205 1.1268013e-07 6.7011031e-07 5.1263429e-07 -8.4470422e-07 -0.006530205 0 15513800 -0.0065302064 -0.0065302064 1.1143421e-07 6.6557394e-07 5.0912978e-07 -8.404011e-07 -0.0065302064 0 15513900 -0.0065302078 -0.0065302078 1.1021538e-07 6.6111779e-07 5.0568757e-07 -8.3615922e-07 -0.0065302078 0 15514000 -0.0065302092 -0.0065302092 1.090229e-07 6.5673974e-07 5.02306e-07 -8.3197703e-07 -0.0065302092 0 15514100 -0.0065302106 -0.0065302106 1.0785605e-07 6.5243773e-07 4.9898349e-07 -8.2785306e-07 -0.0065302106 0 15514200 -0.006530212 -0.006530212 1.0671411e-07 6.4820975e-07 4.9571846e-07 -8.2378588e-07 -0.006530212 0 15514300 -0.0065302134 -0.0065302134 1.0559641e-07 6.4405389e-07 4.9250943e-07 -8.197741e-07 -0.0065302134 0 15514400 -0.0065302148 -0.0065302148 1.0450228e-07 6.3996825e-07 4.8935493e-07 -8.1581635e-07 -0.0065302148 0 15514500 -0.0065302162 -0.0065302162 1.0343108e-07 6.3595104e-07 4.8625356e-07 -8.1191136e-07 -0.0065302162 0 15514600 -0.0065302176 -0.0065302176 1.0238219e-07 6.3200047e-07 4.8320394e-07 -8.0805785e-07 -0.0065302176 0 15514700 -0.006530219 -0.006530219 1.0135501e-07 6.2811486e-07 4.8020476e-07 -8.0425459e-07 -0.006530219 0 15514800 -0.0065302203 -0.0065302203 1.0034896e-07 6.2429255e-07 4.7725471e-07 -8.0050039e-07 -0.0065302203 0 15514900 -0.0065302217 -0.0065302217 9.9363455e-08 6.2053192e-07 4.7435256e-07 -7.9679412e-07 -0.0065302217 0 15515000 -0.0065302231 -0.0065302231 9.8397974e-08 6.1683144e-07 4.7149711e-07 -7.9313462e-07 -0.0065302231 0 15515100 -0.0065302244 -0.0065302244 9.7451967e-08 6.1318959e-07 4.6868717e-07 -7.8952085e-07 -0.0065302244 0 15515200 -0.0065302258 -0.0065302258 9.6524929e-08 6.0960491e-07 4.6592161e-07 -7.8595173e-07 -0.0065302258 0 15515300 -0.0065302271 -0.0065302271 9.5616345e-08 6.0607598e-07 4.6319931e-07 -7.8242626e-07 -0.0065302271 0 15515400 -0.0065302285 -0.0065302285 9.4725745e-08 6.0260142e-07 4.6051924e-07 -7.7894343e-07 -0.0065302285 0 15515500 -0.0065302298 -0.0065302298 9.3852649e-08 5.991799e-07 4.5788034e-07 -7.755023e-07 -0.0065302298 0 15515600 -0.0065302312 -0.0065302312 9.29966e-08 5.9581013e-07 4.5528159e-07 -7.7210192e-07 -0.0065302312 0 15515700 -0.0065302325 -0.0065302325 9.2157163e-08 5.9249085e-07 4.5272205e-07 -7.6874141e-07 -0.0065302325 0 15515800 -0.0065302338 -0.0065302338 9.13339e-08 5.8922083e-07 4.5020073e-07 -7.6541987e-07 -0.0065302338 0 15515900 -0.0065302352 -0.0065302352 9.0526396e-08 5.8599891e-07 4.4771673e-07 -7.6213646e-07 -0.0065302352 0 15516000 -0.0065302365 -0.0065302365 8.9734253e-08 5.8282393e-07 4.4526917e-07 -7.5889034e-07 -0.0065302365 0 15516100 -0.0065302378 -0.0065302378 8.8957075e-08 5.7969477e-07 4.4285718e-07 -7.5568073e-07 -0.0065302378 0 15516200 -0.0065302391 -0.0065302391 8.8194469e-08 5.7661035e-07 4.4047989e-07 -7.5250684e-07 -0.0065302391 0 15516300 -0.0065302405 -0.0065302405 8.7446083e-08 5.7356964e-07 4.3813652e-07 -7.4936791e-07 -0.0065302405 0 15516400 -0.0065302418 -0.0065302418 8.6711555e-08 5.7057159e-07 4.3582627e-07 -7.4626319e-07 -0.0065302418 0 15516500 -0.0065302431 -0.0065302431 8.5990533e-08 5.6761523e-07 4.3354835e-07 -7.4319199e-07 -0.0065302431 0 15516600 -0.0065302444 -0.0065302444 8.528267e-08 5.6469959e-07 4.3130202e-07 -7.401536e-07 -0.0065302444 0 15516700 -0.0065302457 -0.0065302457 8.458765e-08 5.6182374e-07 4.2908657e-07 -7.3714735e-07 -0.0065302457 0 15516800 -0.006530247 -0.006530247 8.3905163e-08 5.5898678e-07 4.2690129e-07 -7.3417258e-07 -0.006530247 0 15516900 -0.0065302483 -0.0065302483 8.3234873e-08 5.5618781e-07 4.2474547e-07 -7.3122867e-07 -0.0065302483 0 15517000 -0.0065302496 -0.0065302496 8.2576501e-08 5.5342599e-07 4.2261848e-07 -7.2831497e-07 -0.0065302496 0 15517100 -0.0065302508 -0.0065302508 8.1929752e-08 5.5070049e-07 4.2051966e-07 -7.254309e-07 -0.0065302508 0 15517200 -0.0065302521 -0.0065302521 8.1294337e-08 5.4801049e-07 4.1844838e-07 -7.2257586e-07 -0.0065302521 0 15517300 -0.0065302534 -0.0065302534 8.0669987e-08 5.4535522e-07 4.1640403e-07 -7.1974929e-07 -0.0065302534 0 15517400 -0.0065302547 -0.0065302547 8.0056423e-08 5.4273389e-07 4.1438601e-07 -7.1695064e-07 -0.0065302547 0 15517500 -0.0065302559 -0.0065302559 7.9453392e-08 5.4014579e-07 4.1239375e-07 -7.1417936e-07 -0.0065302559 0 15517600 -0.0065302572 -0.0065302572 7.8860655e-08 5.3759018e-07 4.1042669e-07 -7.1143491e-07 -0.0065302572 0 15517700 -0.0065302585 -0.0065302585 7.8277945e-08 5.3506637e-07 4.0848429e-07 -7.0871682e-07 -0.0065302585 0 15517800 -0.0065302597 -0.0065302597 7.7705044e-08 5.3257367e-07 4.0656601e-07 -7.0602455e-07 -0.0065302597 0 15517900 -0.006530261 -0.006530261 7.7141699e-08 5.3011142e-07 4.0467134e-07 -7.0335766e-07 -0.006530261 0 15518000 -0.0065302622 -0.0065302622 7.65877e-08 5.2767896e-07 4.0279978e-07 -7.0071564e-07 -0.0065302622 0 15518001 -0.0065302622 -0.0065302622 7.6582204e-08 5.2765479e-07 4.0278117e-07 -7.0068935e-07 -0.0065302622 0 Loop time of 44.0173 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653011553047 -0.00653026222557 -0.00653026223806 Force two-norm initial, final = 4.56e-06 3.53446e-06 Force max component initial, final = 1.79538e-06 6.20418e-07 Final line search alpha, max atom move = 1 6.20418e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.842 | 39.842 | 39.842 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86076 | 0.86076 | 0.86076 | 0.0 | 1.96 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.027168 | 0.027168 | 0.027168 | 0.0 | 0.06 Other | | 3.263 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15518001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15518001 -0.0065307057 -0.0065307057 -0.00067083777 0.00033903222 -4.7393241e-05 -0.0023041523 -0.0065307057 0 15518100 -0.0065307072 -0.0065307072 -3.8934834e-07 2.440077e-07 -7.3529307e-07 -6.7675964e-07 -0.0065307072 0 15518200 -0.0065307085 -0.0065307085 -3.7376866e-07 -6.3035424e-07 -5.1145432e-07 2.0502565e-08 -0.0065307085 0 15518300 -0.0065307097 -0.0065307097 -3.6135615e-07 -6.0285651e-07 -4.8686443e-07 5.6524995e-09 -0.0065307097 0 15518400 -0.0065307109 -0.0065307109 -3.4936415e-07 -5.7465366e-07 -4.6440598e-07 -9.0328005e-09 -0.0065307109 0 15518500 -0.0065307122 -0.0065307122 -3.377764e-07 -5.4736415e-07 -4.4268281e-07 -2.3282236e-08 -0.0065307122 0 15518600 -0.0065307134 -0.0065307134 -3.2657794e-07 -5.2096176e-07 -4.2166644e-07 -3.7105624e-08 -0.0065307134 0 15518700 -0.0065307146 -0.0065307146 -3.1575444e-07 -4.9541707e-07 -4.0133333e-07 -5.0512907e-08 -0.0065307146 0 15518800 -0.0065307158 -0.0065307158 -3.0529212e-07 -4.7070165e-07 -3.8166075e-07 -6.351396e-08 -0.0065307158 0 15518900 -0.0065307169 -0.0065307169 -2.9517783e-07 -4.4678811e-07 -3.6262678e-07 -7.6118596e-08 -0.0065307169 0 15519000 -0.0065307181 -0.0065307181 -2.8539887e-07 -4.2364987e-07 -3.4421021e-07 -8.8336539e-08 -0.0065307181 0 15519100 -0.0065307193 -0.0065307193 -2.7594314e-07 -4.0126136e-07 -3.2639061e-07 -1.0017744e-07 -0.0065307193 0 15519200 -0.0065307205 -0.0065307205 -2.6679894e-07 -3.7959781e-07 -3.0914818e-07 -1.1165083e-07 -0.0065307205 0 15519300 -0.0065307216 -0.0065307216 -2.5795509e-07 -3.5863533e-07 -2.9246384e-07 -1.2276609e-07 -0.0065307216 0 15519400 -0.0065307228 -0.0065307228 -2.4940083e-07 -3.3835081e-07 -2.7631915e-07 -1.3353254e-07 -0.0065307228 0 15519500 -0.0065307239 -0.0065307239 -2.4112585e-07 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-9.3659086e-09 2.150971e-07 1.647602e-07 -4.0795503e-07 -0.0065307969 0 15526800 -0.0065307978 -0.0065307978 -8.4562847e-09 2.1683598e-07 1.6615756e-07 -4.0836239e-07 -0.0065307978 0 15526900 -0.0065307987 -0.0065307987 -7.5716204e-09 2.1851359e-07 1.6750618e-07 -4.0873463e-07 -0.0065307987 0 15527000 -0.0065307996 -0.0065307996 -6.7111838e-09 2.2013176e-07 1.6880753e-07 -4.0907283e-07 -0.0065307996 0 15527100 -0.0065308005 -0.0065308005 -5.8742782e-09 2.2169227e-07 1.7006299e-07 -4.093781e-07 -0.0065308005 0 15527200 -0.0065308014 -0.0065308014 -5.0602088e-09 2.2319684e-07 1.7127396e-07 -4.0965143e-07 -0.0065308014 0 15527300 -0.0065308023 -0.0065308023 -4.268306e-09 2.2464716e-07 1.7244178e-07 -4.0989385e-07 -0.0065308023 0 15527400 -0.0065308033 -0.0065308033 -3.4979333e-09 2.2604483e-07 1.7356771e-07 -4.1010634e-07 -0.0065308033 0 15527500 -0.0065308042 -0.0065308042 -2.748469e-09 2.2739144e-07 1.74653e-07 -4.1028985e-07 -0.0065308042 0 15527600 -0.0065308051 -0.0065308051 -2.0192991e-09 2.2868849e-07 1.7569888e-07 -4.1044526e-07 -0.0065308051 0 15527700 -0.006530806 -0.006530806 -1.3098594e-09 2.2993745e-07 1.7670648e-07 -4.1057351e-07 -0.006530806 0 15527800 -0.0065308069 -0.0065308069 -6.1955974e-10 2.3113977e-07 1.7767697e-07 -4.1067542e-07 -0.0065308069 0 15527900 -0.0065308078 -0.0065308078 5.2135452e-11 2.3229681e-07 1.7861143e-07 -4.1075184e-07 -0.0065308078 0 15528000 -0.0065308086 -0.0065308086 7.0576083e-10 2.3340993e-07 1.7951094e-07 -4.1080358e-07 -0.0065308086 0 15528001 -0.0065308087 -0.0065308087 7.1221082e-10 2.3342085e-07 1.7951976e-07 -4.1080398e-07 -0.0065308087 0 Loop time of 44.0317 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065307057496 -0.00653080864418 -0.0065308086531 Force two-norm initial, final = 7.12327e-06 2.98674e-06 Force max component initial, final = 6.10666e-06 5.30021e-07 Final line search alpha, max atom move = 1 5.30021e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.636 | 39.636 | 39.636 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.211 | 1.211 | 1.211 | 0.0 | 2.75 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.05 Modify | 0.04752 | 0.04752 | 0.04752 | 0.0 | 0.11 Other | | 3.116 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15528001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15528001 -0.0065314662 -0.0065314662 -0.0010060144 0.0011658826 0.00021977442 -0.0044037003 -0.0065314662 0 15528100 -0.0065314685 -0.0065314685 -1.0211437e-06 8.4272248e-09 -2.3903781e-06 -6.8148028e-07 -0.0065314685 0 15528200 -0.0065314699 -0.0065314699 -9.8548389e-07 -2.039792e-06 -1.7128581e-06 7.9619844e-07 -0.0065314699 0 15528300 -0.0065314713 -0.0065314713 -9.5602113e-07 -1.9822353e-06 -1.6578862e-06 7.7205813e-07 -0.0065314713 0 15528400 -0.0065314726 -0.0065314726 -9.2756935e-07 -1.9224674e-06 -1.6079309e-06 7.4769028e-07 -0.0065314726 0 15528500 -0.0065314739 -0.0065314739 -9.0008743e-07 -1.8644829e-06 -1.5594908e-06 7.2371142e-07 -0.0065314739 0 15528600 -0.0065314751 -0.0065314751 -8.7353733e-07 -1.8082361e-06 -1.5125079e-06 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-1.148121e-06 5.0681433e-07 -0.0065314853 0 15529600 -0.0065314863 -0.0065314863 -6.5204649e-07 -1.3301954e-06 -1.1134124e-06 4.8746829e-07 -0.0065314863 0 15529700 -0.0065314873 -0.0065314873 -6.3367157e-07 -1.2898303e-06 -1.0797297e-06 4.6854529e-07 -0.0065314873 0 15529800 -0.0065314883 -0.0065314883 -6.1588419e-07 -1.2506536e-06 -1.0470411e-06 4.5004214e-07 -0.0065314883 0 15529900 -0.0065314893 -0.0065314893 -5.98663e-07 -1.2126286e-06 -1.0153155e-06 4.3195507e-07 -0.0065314893 0 15530000 -0.0065314903 -0.0065314903 -5.8198753e-07 -1.1757195e-06 -9.8452301e-07 4.1427991e-07 -0.0065314903 0 15530100 -0.0065314912 -0.0065314912 -5.6583815e-07 -1.1398919e-06 -9.5463458e-07 3.97012e-07 -0.0065314912 0 15530200 -0.0065314921 -0.0065314921 -5.5019606e-07 -1.1051123e-06 -9.2562218e-07 3.8014634e-07 -0.0065314921 0 15530300 -0.0065314931 -0.0065314931 -5.3504317e-07 -1.0713485e-06 -8.9745863e-07 3.6367758e-07 -0.0065314931 0 15530400 -0.006531494 -0.006531494 -5.2036217e-07 -1.038569e-06 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-7.8315179e-07 -6.5712272e-07 2.1948799e-07 -0.0065315018 0 15531400 -0.0065315026 -0.0065315026 -3.9615195e-07 -7.5869767e-07 -6.3673406e-07 2.0697587e-07 -0.0065315026 0 15531500 -0.0065315034 -0.0065315034 -3.8569596e-07 -7.3494261e-07 -6.1692882e-07 1.9478356e-07 -0.0065315034 0 15531600 -0.0065315042 -0.0065315042 -3.7555008e-07 -7.1186534e-07 -5.976892e-07 1.8290431e-07 -0.0065315042 0 15531700 -0.006531505 -0.006531505 -3.6570396e-07 -6.8944526e-07 -5.7899796e-07 1.7133135e-07 -0.006531505 0 15531800 -0.0065315058 -0.0065315058 -3.5614763e-07 -6.6766245e-07 -5.6083843e-07 1.60058e-07 -0.0065315058 0 15531900 -0.0065315066 -0.0065315066 -3.4687146e-07 -6.4649756e-07 -5.4319442e-07 1.490776e-07 -0.0065315066 0 15532000 -0.0065315074 -0.0065315074 -3.3786623e-07 -6.2593191e-07 -5.2605032e-07 1.3838353e-07 -0.0065315074 0 15532100 -0.0065315082 -0.0065315082 -3.2912302e-07 -6.0594736e-07 -5.0939097e-07 1.2796928e-07 -0.0065315082 0 15532200 -0.006531509 -0.006531509 -3.2063324e-07 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-4.3446355e-07 -3.6644977e-07 3.783713e-08 -0.0065315158 0 15533200 -0.0065315165 -0.0065315165 -2.4799415e-07 -4.1982658e-07 -3.5424957e-07 3.0093717e-08 -0.0065315165 0 15533300 -0.0065315172 -0.0065315172 -2.4180667e-07 -4.05593e-07 -3.4238565e-07 2.2558651e-08 -0.0065315172 0 15533400 -0.006531518 -0.006531518 -2.3579076e-07 -3.9175089e-07 -3.3084802e-07 1.5226622e-08 -0.006531518 0 15533500 -0.0065315187 -0.0065315187 -2.2994106e-07 -3.7828863e-07 -3.1962701e-07 8.0924692e-09 -0.0065315187 0 15533600 -0.0065315194 -0.0065315194 -2.2425237e-07 -3.6519499e-07 -3.0871324e-07 1.1511139e-09 -0.0065315194 0 15533700 -0.0065315201 -0.0065315201 -2.1871969e-07 -3.5245907e-07 -2.9809761e-07 -5.6024058e-09 -0.0065315201 0 15533800 -0.0065315209 -0.0065315209 -2.1333822e-07 -3.4007036e-07 -2.8777134e-07 -1.2172946e-08 -0.0065315209 0 15533900 -0.0065315216 -0.0065315216 -2.0810325e-07 -3.2801862e-07 -2.777259e-07 -1.8565248e-08 -0.0065315216 0 15534000 -0.0065315223 -0.0065315223 -2.0301032e-07 -3.1629395e-07 -2.6795303e-07 -2.4783962e-08 -0.0065315223 0 15534100 -0.006531523 -0.006531523 -1.9805504e-07 -3.0488677e-07 -2.5844473e-07 -3.083361e-08 -0.006531523 0 15534200 -0.0065315237 -0.0065315237 -1.9323321e-07 -2.9378777e-07 -2.4919324e-07 -3.671862e-08 -0.0065315237 0 15534300 -0.0065315244 -0.0065315244 -1.8854078e-07 -2.8298796e-07 -2.4019105e-07 -4.2443318e-08 -0.0065315244 0 15534400 -0.0065315251 -0.0065315251 -1.839738e-07 -2.7247859e-07 -2.3143089e-07 -4.8011933e-08 -0.0065315251 0 15534500 -0.0065315258 -0.0065315258 -1.7952849e-07 -2.6225122e-07 -2.2290567e-07 -5.3428583e-08 -0.0065315258 0 15534600 -0.0065315265 -0.0065315265 -1.7520117e-07 -2.5229763e-07 -2.1460859e-07 -5.8697279e-08 -0.0065315265 0 15534700 -0.0065315272 -0.0065315272 -1.709883e-07 -2.4260992e-07 -2.0653303e-07 -6.3821961e-08 -0.0065315272 0 15534800 -0.0065315279 -0.0065315279 -1.6688643e-07 -2.3318035e-07 -1.9867253e-07 -6.8806428e-08 -0.0065315279 0 15534900 -0.0065315285 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0 15536700 -0.0065315405 -0.0065315405 -1.0621007e-07 -9.4376631e-08 -8.2943875e-08 -1.4130971e-07 -0.0065315405 0 15536800 -0.0065315412 -0.0065315412 -1.0375597e-07 -8.8808491e-08 -7.8300028e-08 -1.4415939e-07 -0.0065315412 0 15536900 -0.0065315418 -0.0065315418 -1.0136172e-07 -8.3381515e-08 -7.3773773e-08 -1.4692988e-07 -0.0065315418 0 15537000 -0.0065315425 -0.0065315425 -9.9025608e-08 -7.8091757e-08 -6.9361795e-08 -1.4962327e-07 -0.0065315425 0 15537100 -0.0065315431 -0.0065315431 -9.6746017e-08 -7.2935451e-08 -6.5060975e-08 -1.5224163e-07 -0.0065315431 0 15537200 -0.0065315438 -0.0065315438 -9.4521371e-08 -6.7908913e-08 -6.0868227e-08 -1.5478697e-07 -0.0065315438 0 15537300 -0.0065315444 -0.0065315444 -9.2350155e-08 -6.3008583e-08 -5.6780604e-08 -1.5726128e-07 -0.0065315444 0 15537400 -0.0065315451 -0.0065315451 -9.0230858e-08 -5.8230974e-08 -5.2795193e-08 -1.5966641e-07 -0.0065315451 0 15537500 -0.0065315457 -0.0065315457 -8.8162074e-08 -5.3572755e-08 -4.8909219e-08 -1.6200425e-07 -0.0065315457 0 15537600 -0.0065315463 -0.0065315463 -8.6142399e-08 -4.9030656e-08 -4.5119953e-08 -1.6427659e-07 -0.0065315463 0 15537700 -0.006531547 -0.006531547 -8.4170486e-08 -4.4601514e-08 -4.142477e-08 -1.6648517e-07 -0.006531547 0 15537800 -0.0065315476 -0.0065315476 -8.2245028e-08 -4.0282256e-08 -3.7821116e-08 -1.6863171e-07 -0.0065315476 0 15537900 -0.0065315482 -0.0065315482 -8.0364752e-08 -3.6069904e-08 -3.4306496e-08 -1.7071786e-07 -0.0065315482 0 15538000 -0.0065315489 -0.0065315489 -7.8528432e-08 -3.1961581e-08 -3.087851e-08 -1.727452e-07 -0.0065315489 0 15538001 -0.0065315489 -0.0065315489 -7.851029e-08 -3.1921019e-08 -3.0844665e-08 -1.7276519e-07 -0.0065315489 0 Loop time of 43.9486 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065314661893 -0.00653154886008 -0.00653154886638 Force two-norm initial, final = 1.26749e-05 2.5097e-06 Force max component initial, final = 1.16705e-05 4.37896e-07 Final line search alpha, max atom move = 1 4.37896e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.421 | 39.421 | 39.421 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88927 | 0.88927 | 0.88927 | 0.0 | 2.02 Output | 0.0034795 | 0.0034795 | 0.0034795 | 0.0 | 0.01 Modify | 0.047521 | 0.047521 | 0.047521 | 0.0 | 0.11 Other | | 3.587 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15538001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15538001 -0.0065330757 -0.0065330757 -0.002309105 0.0010923372 -0.00022046326 -0.0077991889 -0.0065330757 0 15538100 -0.0065330806 -0.0065330806 -1.7707357e-06 -3.0451394e-07 -3.8095593e-06 -1.1981337e-06 -0.0065330806 0 15538200 -0.0065330829 -0.0065330829 -1.7115725e-06 -3.3583061e-06 -3.0296505e-06 1.253239e-06 -0.0065330829 0 15538300 -0.006533085 -0.006533085 -1.6625536e-06 -3.2760988e-06 -2.9455591e-06 1.233997e-06 -0.006533085 0 15538400 -0.0065330871 -0.0065330871 -1.6152318e-06 -3.1905644e-06 -2.8684969e-06 1.213366e-06 -0.0065330871 0 15538500 -0.0065330891 -0.0065330891 -1.5695354e-06 -3.1074184e-06 -2.7936233e-06 1.1924356e-06 -0.0065330891 0 15538600 -0.006533091 -0.006533091 -1.5253985e-06 -3.0266049e-06 -2.7208591e-06 1.1712684e-06 -0.006533091 0 15538700 -0.0065330928 -0.0065330928 -1.4827586e-06 -2.9480553e-06 -2.6501419e-06 1.1499215e-06 -0.0065330928 0 15538800 -0.0065330946 -0.0065330946 -1.4415557e-06 -2.8717031e-06 -2.5814109e-06 1.128447e-06 -0.0065330946 0 15538900 -0.0065330963 -0.0065330963 -1.4017327e-06 -2.7974837e-06 -2.5146072e-06 1.1068926e-06 -0.0065330963 0 15539000 -0.006533098 -0.006533098 -1.3632355e-06 -2.7253345e-06 -2.4496739e-06 1.0853019e-06 -0.006533098 0 15539100 -0.0065330995 -0.0065330995 -1.326012e-06 -2.6551947e-06 -2.3865556e-06 1.0637144e-06 -0.0065330995 0 15539200 -0.0065331011 -0.0065331011 -1.2900127e-06 -2.5870054e-06 -2.3251988e-06 1.0421661e-06 -0.0065331011 0 15539300 -0.0065331026 -0.0065331026 -1.2551904e-06 -2.5207096e-06 -2.2655515e-06 1.0206898e-06 -0.0065331026 0 15539400 -0.006533104 -0.006533104 -1.2215e-06 -2.4562518e-06 -2.2075633e-06 9.993151e-07 -0.006533104 0 15539500 -0.0065331054 -0.0065331054 -1.1888982e-06 -2.3935781e-06 -2.1511853e-06 9.7806867e-07 -0.0065331054 0 15539600 -0.0065331067 -0.0065331067 -1.157344e-06 -2.3326365e-06 -2.0963702e-06 9.5697464e-07 -0.0065331067 0 15539700 -0.006533108 -0.006533108 -1.1267979e-06 -2.2733763e-06 -2.043072e-06 9.3605471e-07 -0.006533108 0 15539800 -0.0065331093 -0.0065331093 -1.0972222e-06 -2.2157485e-06 -1.9912462e-06 9.1532822e-07 -0.0065331093 0 15539900 -0.0065331105 -0.0065331105 -1.0685809e-06 -2.1597055e-06 -1.9408496e-06 8.9481248e-07 -0.0065331105 0 15540000 -0.0065331117 -0.0065331117 -1.0408395e-06 -2.105201e-06 -1.8918402e-06 8.7452286e-07 -0.0065331117 0 15540100 -0.0065331129 -0.0065331129 -1.013965e-06 -2.0521902e-06 -1.8441776e-06 8.5447294e-07 -0.0065331129 0 15540200 -0.006533114 -0.006533114 -9.8792575e-07 -2.0006297e-06 -1.7978222e-06 8.3467464e-07 -0.006533114 0 15540300 -0.0065331151 -0.0065331151 -9.6269159e-07 -1.9504773e-06 -1.7527358e-06 8.1513836e-07 -0.0065331151 0 15540400 -0.0065331162 -0.0065331162 -9.3823348e-07 -1.9016921e-06 -1.7088815e-06 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-1.9944229e-07 -3.5017714e-07 -3.156069e-07 6.7457162e-08 -0.0065331619 0 15547700 -0.0065331623 -0.0065331623 -1.9589099e-07 -3.4244468e-07 -3.0866964e-07 6.3441351e-08 -0.0065331623 0 15547800 -0.0065331628 -0.0065331628 -1.9241829e-07 -3.3488369e-07 -3.0188627e-07 5.9515096e-08 -0.0065331628 0 15547900 -0.0065331632 -0.0065331632 -1.8902209e-07 -3.2748975e-07 -2.9525283e-07 5.5676306e-08 -0.0065331632 0 15548000 -0.0065331637 -0.0065331637 -1.8570041e-07 -3.2025858e-07 -2.8876547e-07 5.1922832e-08 -0.0065331637 0 15548001 -0.0065331637 -0.0065331637 -1.8566756e-07 -3.2018708e-07 -2.8870132e-07 5.1885724e-08 -0.0065331637 0 Loop time of 43.8547 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065330757387 -0.00653316367343 -0.00653316367793 Force two-norm initial, final = 2.14442e-05 2.12208e-06 Force max component initial, final = 2.06673e-05 3.76377e-07 Final line search alpha, max atom move = 1 3.76377e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.481 | 39.481 | 39.481 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0114 | 1.0114 | 1.0114 | 0.0 | 2.31 Output | 0.0034575 | 0.0034575 | 0.0034575 | 0.0 | 0.01 Modify | 0.010933 | 0.010933 | 0.010933 | 0.0 | 0.02 Other | | 3.348 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15548001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15548001 -0.0065355408 -0.0065355408 -0.0035722737 0.0008784149 -0.00059435749 -0.011000878 -0.0065355408 0 15548100 -0.0065355497 -0.0065355497 -2.536674e-06 -5.5806057e-07 -4.9573841e-06 -2.0945772e-06 -0.0065355497 0 15548200 -0.0065355535 -0.0065355535 -2.4547445e-06 -4.3332787e-06 -4.3370527e-06 1.3060979e-06 -0.0065355535 0 15548300 -0.0065355571 -0.0065355571 -2.3863361e-06 -4.2361619e-06 -4.2278183e-06 1.304972e-06 -0.0065355571 0 15548400 -0.0065355606 -0.0065355606 -2.3203092e-06 -4.1350167e-06 -4.1267027e-06 1.3007919e-06 -0.0065355606 0 15548500 -0.0065355639 -0.0065355639 -2.2565613e-06 -4.0365387e-06 -4.0282886e-06 1.2951434e-06 -0.0065355639 0 15548600 -0.0065355671 -0.0065355671 -2.1949984e-06 -3.9406704e-06 -3.9324847e-06 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0 15557600 -0.0065356629 -0.0065356629 -3.2965631e-07 -6.2219605e-07 -6.1897927e-07 2.5220638e-07 -0.0065356629 0 15557700 -0.0065356633 -0.0065356633 -3.2443596e-07 -6.1175414e-07 -6.0857325e-07 2.4701952e-07 -0.0065356633 0 15557800 -0.0065356638 -0.0065356638 -3.1932641e-07 -6.0152997e-07 -5.9838458e-07 2.4193533e-07 -0.0065356638 0 15557900 -0.0065356642 -0.0065356642 -3.143248e-07 -5.9151815e-07 -5.8840788e-07 2.3695162e-07 -0.0065356642 0 15558000 -0.0065356646 -0.0065356646 -3.0942834e-07 -5.8171342e-07 -5.786379e-07 2.320663e-07 -0.0065356646 0 15558001 -0.0065356646 -0.0065356646 -3.093799e-07 -5.8161641e-07 -5.7854123e-07 2.3201794e-07 -0.0065356646 0 Loop time of 43.8775 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653554078185 -0.00653566457284 -0.00653566457687 Force two-norm initial, final = 2.99689e-05 2.00729e-06 Force max component initial, final = 2.91459e-05 3.10381e-07 Final line search alpha, max atom move = 1 3.10381e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.785 | 39.785 | 39.785 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99226 | 0.99226 | 0.99226 | 0.0 | 2.26 Output | 0.0034509 | 0.0034509 | 0.0034509 | 0.0 | 0.01 Modify | 0.031228 | 0.031228 | 0.031228 | 0.0 | 0.07 Other | | 3.066 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15558001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15558001 -0.0065381673 -0.0065381673 -0.0037455457 0.0016195088 -0.000348553 -0.012507593 -0.0065381673 0 15558100 -0.0065381798 -0.0065381798 -3.1275415e-06 2.4439272e-07 -6.4987559e-06 -3.1282613e-06 -0.0065381798 0 15558200 -0.0065381853 -0.0065381853 -3.0293576e-06 -4.6623444e-06 -5.4092305e-06 9.8350224e-07 -0.0065381853 0 15558300 -0.0065381907 -0.0065381907 -2.9462403e-06 -4.5658176e-06 -5.2798804e-06 1.006977e-06 -0.0065381907 0 15558400 -0.0065381958 -0.0065381958 -2.8660382e-06 -4.4628273e-06 -5.161011e-06 1.0257238e-06 -0.0065381958 0 15558500 -0.0065382007 -0.0065382007 -2.7886238e-06 -4.3624478e-06 -5.0451733e-06 1.0417498e-06 -0.0065382007 0 15558600 -0.0065382054 -0.0065382054 -2.7138803e-06 -4.2646308e-06 -4.9322652e-06 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15566700 -0.006538337 -0.006538337 -5.0825717e-07 -8.9352561e-07 -1.0299849e-06 3.9873902e-07 -0.006538337 0 15566800 -0.0065383376 -0.0065383376 -5.0035319e-07 -8.7958649e-07 -1.0138482e-06 3.9237516e-07 -0.0065383376 0 15566900 -0.0065383381 -0.0065383381 -4.9261965e-07 -8.6593742e-07 -9.9804814e-07 3.861266e-07 -0.0065383381 0 15567000 -0.0065383387 -0.0065383387 -4.8505208e-07 -8.5257131e-07 -9.8257639e-07 3.7999145e-07 -0.0065383387 0 15567100 -0.0065383392 -0.0065383392 -4.7764613e-07 -8.3948125e-07 -9.6742498e-07 3.7396784e-07 -0.0065383392 0 15567200 -0.0065383398 -0.0065383398 -4.7039756e-07 -8.266605e-07 -9.5258607e-07 3.6805389e-07 -0.0065383398 0 15567300 -0.0065383403 -0.0065383403 -4.6330228e-07 -8.141025e-07 -9.3805207e-07 3.6224771e-07 -0.0065383403 0 15567400 -0.0065383408 -0.0065383408 -4.5635634e-07 -8.018009e-07 -9.2381558e-07 3.5654745e-07 -0.0065383408 0 15567500 -0.0065383414 -0.0065383414 -4.4955587e-07 -7.8974948e-07 -9.0986937e-07 3.5095125e-07 -0.0065383414 0 15567600 -0.0065383419 -0.0065383419 -4.4289713e-07 -7.7794219e-07 -8.9620645e-07 3.4545724e-07 -0.0065383419 0 15567700 -0.0065383424 -0.0065383424 -4.363765e-07 -7.6637315e-07 -8.8281996e-07 3.4006362e-07 -0.0065383424 0 15567800 -0.0065383429 -0.0065383429 -4.2999045e-07 -7.5503662e-07 -8.6970326e-07 3.3476854e-07 -0.0065383429 0 15567900 -0.0065383434 -0.0065383434 -4.2373555e-07 -7.4392702e-07 -8.5684984e-07 3.2957022e-07 -0.0065383434 0 15568000 -0.0065383439 -0.0065383439 -4.176085e-07 -7.3303893e-07 -8.4425343e-07 3.2446687e-07 -0.0065383439 0 15568001 -0.0065383439 -0.0065383439 -4.1754786e-07 -7.3293115e-07 -8.4412874e-07 3.2441631e-07 -0.0065383439 0 Loop time of 44.0317 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065381673478 -0.00653834385683 -0.00653834386169 Force two-norm initial, final = 3.42982e-05 2.20352e-06 Force max component initial, final = 3.31282e-05 4.25775e-07 Final line search alpha, max atom move = 1 4.25775e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99088 | 0.99088 | 0.99088 | 0.0 | 2.25 Output | 0.0034945 | 0.0034945 | 0.0034945 | 0.0 | 0.01 Modify | 0.05166 | 0.05166 | 0.05166 | 0.0 | 0.12 Other | | 3.352 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15568001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15568001 -0.0065412621 -0.0065412621 -0.0043307238 0.0017813114 -0.00036010579 -0.014413377 -0.0065412621 0 15568100 -0.0065412789 -0.0065412789 -3.671523e-06 1.053417e-06 -7.5836928e-06 -4.4842931e-06 -0.0065412789 0 15568200 -0.0065412867 -0.0065412867 -3.5587231e-06 -4.5645476e-06 -6.4810422e-06 3.6942041e-07 -0.0065412867 0 15568300 -0.0065412942 -0.0065412942 -3.4624106e-06 -4.4761133e-06 -6.3345953e-06 4.234769e-07 -0.0065412942 0 15568400 -0.0065413014 -0.0065413014 -3.3694936e-06 -4.3797838e-06 -6.1996804e-06 4.7098347e-07 -0.0065413014 0 15568500 -0.0065413083 -0.0065413083 -3.2798222e-06 -4.2858261e-06 -6.0680392e-06 5.1439878e-07 -0.0065413083 0 15568600 -0.0065413149 -0.0065413149 -3.1932592e-06 -4.1942017e-06 -5.9395652e-06 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15576700 -0.0065415065 -0.0065415065 -6.3473294e-07 -9.6247299e-07 -1.3598715e-06 4.1814562e-07 -0.0065415065 0 15576800 -0.0065415074 -0.0065415074 -6.2540342e-07 -9.4854823e-07 -1.3400542e-06 4.1239218e-07 -0.0065415074 0 15576900 -0.0065415082 -0.0065415082 -6.1627054e-07 -9.3490405e-07 -1.3206377e-06 4.067301e-07 -0.0065415082 0 15577000 -0.006541509 -0.006541509 -6.0732918e-07 -9.2153378e-07 -1.3016123e-06 4.0115859e-07 -0.006541509 0 15577100 -0.0065415098 -0.0065415098 -5.9857437e-07 -9.0843092e-07 -1.2829689e-06 3.9567674e-07 -0.0065415098 0 15577200 -0.0065415106 -0.0065415106 -5.9000129e-07 -8.9558913e-07 -1.2646984e-06 3.9028368e-07 -0.0065415106 0 15577300 -0.0065415114 -0.0065415114 -5.8160527e-07 -8.8300225e-07 -1.246792e-06 3.8497843e-07 -0.0065415114 0 15577400 -0.0065415122 -0.0065415122 -5.7338178e-07 -8.7066427e-07 -1.2292411e-06 3.7976003e-07 -0.0065415122 0 15577500 -0.006541513 -0.006541513 -5.653264e-07 -8.5856932e-07 -1.2120373e-06 3.7462742e-07 -0.006541513 0 15577600 -0.0065415137 -0.0065415137 -5.5743488e-07 -8.4671169e-07 -1.1951725e-06 3.695796e-07 -0.0065415137 0 15577700 -0.0065415145 -0.0065415145 -5.4970307e-07 -8.3508584e-07 -1.1786388e-06 3.6461546e-07 -0.0065415145 0 15577800 -0.0065415152 -0.0065415152 -5.4212693e-07 -8.2368632e-07 -1.1624284e-06 3.5973394e-07 -0.0065415152 0 15577900 -0.0065415159 -0.0065415159 -5.3470257e-07 -8.1250787e-07 -1.1465338e-06 3.5493391e-07 -0.0065415159 0 15578000 -0.0065415167 -0.0065415167 -5.2742619e-07 -8.0154532e-07 -1.1309475e-06 3.5021426e-07 -0.0065415167 0 15578001 -0.0065415167 -0.0065415167 -5.2735416e-07 -8.0143677e-07 -1.1307932e-06 3.5016747e-07 -0.0065415167 0 Loop time of 43.9528 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654126207531 -0.00654151665312 -0.00654151666026 Force two-norm initial, final = 3.95305e-05 2.67067e-06 Force max component initial, final = 3.81637e-05 6.09262e-07 Final line search alpha, max atom move = 1 6.09262e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98256 | 0.98256 | 0.98256 | 0.0 | 2.24 Output | 0.0034702 | 0.0034702 | 0.0034702 | 0.0 | 0.01 Modify | 0.031256 | 0.031256 | 0.031256 | 0.0 | 0.07 Other | | 3.33 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15578001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15578001 -0.0065445685 -0.0065445685 -0.0044765036 0.0023845684 -4.8657957e-05 -0.015765421 -0.0065445685 0 15578100 -0.0065445897 -0.0065445897 -4.0344422e-06 2.6392523e-06 -8.7027568e-06 -6.039822e-06 -0.0065445897 0 15578200 -0.0065445997 -0.0065445997 -3.9132413e-06 -3.8923956e-06 -7.3847894e-06 -4.6253881e-07 -0.0065445997 0 15578300 -0.0065446093 -0.0065446093 -3.8089304e-06 -3.8229792e-06 -7.2255635e-06 -3.7824841e-07 -0.0065446093 0 15578400 -0.0065446186 -0.0065446186 -3.7083057e-06 -3.7434738e-06 -7.0793279e-06 -3.0211549e-07 -0.0065446186 0 15578500 -0.0065446275 -0.0065446275 -3.6112032e-06 -3.6659117e-06 -6.936478e-06 -2.3122005e-07 -0.0065446275 0 15578600 -0.0065446361 -0.0065446361 -3.5174736e-06 -3.5902681e-06 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-2.5032599e-06 -4.7651046e-06 4.4746107e-07 -0.0065447486 0 15580500 -0.0065447532 -0.0065447532 -2.2233641e-06 -2.4556067e-06 -4.6750082e-06 4.6052256e-07 -0.0065447532 0 15580600 -0.0065447576 -0.0065447576 -2.1746007e-06 -2.4090689e-06 -4.5869465e-06 4.7221335e-07 -0.0065447576 0 15580700 -0.0065447618 -0.0065447618 -2.127289e-06 -2.3636179e-06 -4.5008718e-06 4.8262273e-07 -0.0065447618 0 15580800 -0.006544766 -0.006544766 -2.081376e-06 -2.3192258e-06 -4.416737e-06 4.9183484e-07 -0.006544766 0 15580900 -0.00654477 -0.00654477 -2.036811e-06 -2.2758652e-06 -4.3344966e-06 4.9992878e-07 -0.00654477 0 15581000 -0.0065447739 -0.0065447739 -1.9935456e-06 -2.23351e-06 -4.2541057e-06 5.0697903e-07 -0.0065447739 0 15581100 -0.0065447777 -0.0065447777 -1.9515332e-06 -2.1921345e-06 -4.1755207e-06 5.1305568e-07 -0.0065447777 0 15581200 -0.0065447814 -0.0065447814 -1.9107293e-06 -2.1517136e-06 -4.0986989e-06 5.1822465e-07 -0.0065447814 0 15581300 -0.0065447851 -0.0065447851 -1.8710914e-06 -2.1122232e-06 -4.0235988e-06 5.2254796e-07 -0.0065447851 0 15581400 -0.0065447886 -0.0065447886 -1.8325784e-06 -2.0736397e-06 -3.9501796e-06 5.2608394e-07 -0.0065447886 0 15581500 -0.006544792 -0.006544792 -1.7951514e-06 -2.0359401e-06 -3.8784015e-06 5.2888745e-07 -0.006544792 0 15581600 -0.0065447953 -0.0065447953 -1.7587726e-06 -1.9991021e-06 -3.8082258e-06 5.3101005e-07 -0.0065447953 0 15581700 -0.0065447986 -0.0065447986 -1.7234061e-06 -1.963104e-06 -3.7396146e-06 5.3250023e-07 -0.0065447986 0 15581800 -0.0065448017 -0.0065448017 -1.6890173e-06 -1.9279247e-06 -3.6725307e-06 5.3340356e-07 -0.0065448017 0 15581900 -0.0065448048 -0.0065448048 -1.655573e-06 -1.8935436e-06 -3.6069381e-06 5.3376283e-07 -0.0065448048 0 15582000 -0.0065448079 -0.0065448079 -1.6230413e-06 -1.8599407e-06 -3.5428015e-06 5.3361829e-07 -0.0065448079 0 15582100 -0.0065448108 -0.0065448108 -1.5913917e-06 -1.8270966e-06 -3.4800863e-06 5.3300769e-07 -0.0065448108 0 15582200 -0.0065448137 -0.0065448137 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-0.006545089 -1.1580729e-06 -1.3525707e-06 -2.5942817e-06 4.7263378e-07 -0.006545089 0 15584100 -0.006545091 -0.006545091 -1.1386062e-06 -1.3310889e-06 -2.5528521e-06 4.6812249e-07 -0.006545091 0 15584200 -0.006545093 -0.006545093 -1.1196035e-06 -1.3100639e-06 -2.5122975e-06 4.6355087e-07 -0.006545093 0 15584300 -0.0065450949 -0.0065450949 -1.1010513e-06 -1.2894847e-06 -2.4725974e-06 4.5892833e-07 -0.0065450949 0 15584400 -0.0065450969 -0.0065450969 -1.0829363e-06 -1.2693407e-06 -2.4337317e-06 4.5426358e-07 -0.0065450969 0 15584500 -0.0065450987 -0.0065450987 -1.0652459e-06 -1.2496213e-06 -2.395681e-06 4.4956475e-07 -0.0065450987 0 15584600 -0.0065451006 -0.0065451006 -1.0479677e-06 -1.2303165e-06 -2.3584261e-06 4.4483942e-07 -0.0065451006 0 15584700 -0.0065451024 -0.0065451024 -1.03109e-06 -1.2114162e-06 -2.3219485e-06 4.4009462e-07 -0.0065451024 0 15584800 -0.0065451042 -0.0065451042 -1.0146013e-06 -1.1929109e-06 -2.2862299e-06 4.3533685e-07 -0.0065451042 0 15584900 -0.006545106 -0.006545106 -9.9849049e-07 -1.174791e-06 -2.2512526e-06 4.3057218e-07 -0.006545106 0 15585000 -0.0065451077 -0.0065451077 -9.8274689e-07 -1.1570475e-06 -2.2169994e-06 4.2580621e-07 -0.0065451077 0 15585100 -0.0065451094 -0.0065451094 -9.6736015e-07 -1.1396713e-06 -2.1834532e-06 4.2104411e-07 -0.0065451094 0 15585200 -0.0065451111 -0.0065451111 -9.5232029e-07 -1.1226538e-06 -2.1505978e-06 4.1629069e-07 -0.0065451111 0 15585300 -0.0065451127 -0.0065451127 -9.3761761e-07 -1.1059864e-06 -2.1184168e-06 4.1155036e-07 -0.0065451127 0 15585400 -0.0065451143 -0.0065451143 -9.2324277e-07 -1.0896608e-06 -2.0868947e-06 4.0682721e-07 -0.0065451143 0 15585500 -0.0065451159 -0.0065451159 -9.0918671e-07 -1.0736689e-06 -2.0560162e-06 4.0212496e-07 -0.0065451159 0 15585600 -0.0065451175 -0.0065451175 -8.9544066e-07 -1.0580029e-06 -2.0257661e-06 3.9744709e-07 -0.0065451175 0 15585700 -0.006545119 -0.006545119 -8.8199616e-07 -1.0426551e-06 -1.9961301e-06 3.9279675e-07 -0.006545119 0 15585800 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-0.0065451333 -0.0065451333 -7.6245243e-07 -9.0511876e-07 -1.7305681e-06 3.4832958e-07 -0.0065451333 0 15586800 -0.0065451346 -0.0065451346 -7.5183626e-07 -8.9281571e-07 -1.7068174e-06 3.4412433e-07 -0.0065451346 0 15586900 -0.0065451359 -0.0065451359 -7.4143847e-07 -8.8075234e-07 -1.6835308e-06 3.3996771e-07 -0.0065451359 0 15587000 -0.0065451372 -0.0065451372 -7.3125343e-07 -8.6892314e-07 -1.6606976e-06 3.3586042e-07 -0.0065451372 0 15587100 -0.0065451384 -0.0065451384 -7.2127571e-07 -8.5732274e-07 -1.6383075e-06 3.3180308e-07 -0.0065451384 0 15587200 -0.0065451397 -0.0065451397 -7.1149999e-07 -8.4594587e-07 -1.6163503e-06 3.2779623e-07 -0.0065451397 0 15587300 -0.0065451409 -0.0065451409 -7.0192114e-07 -8.3478739e-07 -1.5948163e-06 3.2384027e-07 -0.0065451409 0 15587400 -0.0065451421 -0.0065451421 -6.925342e-07 -8.2384233e-07 -1.5736958e-06 3.1993551e-07 -0.0065451421 0 15587500 -0.0065451433 -0.0065451433 -6.8333431e-07 -8.131058e-07 -1.5529793e-06 3.160822e-07 -0.0065451433 0 15587600 -0.0065451445 -0.0065451445 -6.7431679e-07 -8.0257303e-07 -1.5326578e-06 3.1228051e-07 -0.0065451445 0 15587700 -0.0065451456 -0.0065451456 -6.6547709e-07 -7.9223941e-07 -1.5127224e-06 3.0853053e-07 -0.0065451456 0 15587800 -0.0065451468 -0.0065451468 -6.5681078e-07 -7.8210041e-07 -1.4931642e-06 3.0483227e-07 -0.0065451468 0 15587900 -0.0065451479 -0.0065451479 -6.4831356e-07 -7.721516e-07 -1.4739748e-06 3.0118571e-07 -0.0065451479 0 15588000 -0.0065451491 -0.0065451491 -6.3998128e-07 -7.6238872e-07 -1.4551458e-06 2.9759073e-07 -0.0065451491 0 15588001 -0.0065451491 -0.0065451491 -6.3989877e-07 -7.6229201e-07 -1.4549593e-06 2.9755504e-07 -0.0065451491 0 Loop time of 43.8716 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654456852564 -0.00654514905276 -0.00654514906391 Force two-norm initial, final = 4.34422e-05 3.33819e-06 Force max component initial, final = 4.1728e-05 8.03494e-07 Final line search alpha, max atom move = 1 8.03494e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.371 | 39.371 | 39.371 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97003 | 0.97003 | 0.97003 | 0.0 | 2.21 Output | 0.023894 | 0.023894 | 0.023894 | 0.0 | 0.05 Modify | 0.051647 | 0.051647 | 0.051647 | 0.0 | 0.12 Other | | 3.455 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15588001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15588001 -0.0065487312 -0.0065487312 -0.0051897247 0.0017021819 -0.00028090735 -0.016990449 -0.0065487312 0 15588100 -0.0065487563 -0.0065487563 -4.3252785e-06 3.3815152e-06 -8.9544668e-06 -7.402884e-06 -0.0065487563 0 15588200 -0.0065487689 -0.0065487689 -4.1978824e-06 -2.836366e-06 -8.327078e-06 -1.4302033e-06 -0.0065487689 0 15588300 -0.006548781 -0.006548781 -4.0870932e-06 -2.7879307e-06 -8.1580674e-06 -1.3152816e-06 -0.006548781 0 15588400 -0.0065487927 -0.0065487927 -3.9802444e-06 -2.7301951e-06 -8.0006394e-06 -1.2098987e-06 -0.0065487927 0 15588500 -0.006548804 -0.006548804 -3.8771599e-06 -2.6739433e-06 -7.8466849e-06 -1.1108515e-06 -0.006548804 0 15588600 -0.0065488149 -0.0065488149 -3.7776793e-06 -2.6191542e-06 -7.6961017e-06 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-0.0065491825 -7.4478438e-07 -6.0913661e-07 -1.8018134e-06 1.7659689e-07 -0.0065491825 0 15597700 -0.0065491842 -0.0065491842 -7.3557544e-07 -6.017685e-07 -1.7794542e-06 1.7449641e-07 -0.0065491842 0 15597800 -0.0065491858 -0.0065491858 -7.2654318e-07 -5.9453546e-07 -1.7575096e-06 1.7241551e-07 -0.0065491858 0 15597900 -0.0065491874 -0.0065491874 -7.1768326e-07 -5.8743447e-07 -1.7359704e-06 1.7035506e-07 -0.0065491874 0 15598000 -0.006549189 -0.006549189 -7.0899143e-07 -5.8046259e-07 -1.7148276e-06 1.6831585e-07 -0.006549189 0 15598001 -0.006549189 -0.006549189 -7.0890535e-07 -5.803935e-07 -1.7146181e-06 1.6829557e-07 -0.006549189 0 Loop time of 46.0238 on 1 procs for 10000 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654873116082 -0.00654918896725 -0.00654918898301 Force two-norm initial, final = 4.66283e-05 3.97028e-06 Force max component initial, final = 4.49515e-05 9.59888e-07 Final line search alpha, max atom move = 1 9.59888e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.441 | 41.441 | 41.441 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0886 | 1.0886 | 1.0886 | 0.0 | 2.37 Output | 0.0035012 | 0.0035012 | 0.0035012 | 0.0 | 0.01 Modify | 0.031755 | 0.031755 | 0.031755 | 0.0 | 0.07 Other | | 3.458 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15598001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15598001 -0.0065529206 -0.0065529206 -0.0053306748 0.00147889 -0.00011817441 -0.01735274 -0.0065529206 0 15598100 -0.0065529478 -0.0065529478 -4.2723441e-06 4.5714574e-06 -8.907645e-06 -8.4808446e-06 -0.0065529478 0 15598200 -0.0065529621 -0.0065529621 -4.1487659e-06 -1.3541789e-06 -8.8271383e-06 -2.2649806e-06 -0.0065529621 0 15598300 -0.0065529758 -0.0065529758 -4.0402195e-06 -1.3327203e-06 -8.655584e-06 -2.1323543e-06 -0.0065529758 0 15598400 -0.0065529891 -0.0065529891 -3.9355681e-06 -1.3024742e-06 -8.4943511e-06 -2.0098788e-06 -0.0065529891 0 15598500 -0.006553002 -0.006553002 -3.8346366e-06 -1.2731798e-06 -8.3365608e-06 -1.8941692e-06 -0.006553002 0 15598600 -0.0065530144 -0.0065530144 -3.7372658e-06 -1.2448212e-06 -8.1821175e-06 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-0.00655346707293 Force two-norm initial, final = 4.76521e-05 4.56432e-06 Force max component initial, final = 4.58893e-05 1.09363e-06 Final line search alpha, max atom move = 1 1.09363e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.93 | 41.93 | 41.93 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0458 | 1.0458 | 1.0458 | 0.0 | 2.24 Output | 0.024566 | 0.024566 | 0.024566 | 0.0 | 0.05 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.24 Other | | 3.531 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15608001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15608001 -0.0065571657 -0.0065571657 -0.0052064318 0.0010637063 0.00014844067 -0.016831442 -0.0065571657 0 15608100 -0.0065571926 -0.0065571926 -3.9165903e-06 5.2506006e-06 -8.061051e-06 -8.9393205e-06 -0.0065571926 0 15608200 -0.0065572074 -0.0065572074 -3.8057385e-06 2.4734479e-07 -8.8393311e-06 -2.8252293e-06 -0.0065572074 0 15608300 -0.0065572217 -0.0065572217 -3.7072331e-06 2.4234177e-07 -8.6740143e-06 -2.6900266e-06 -0.0065572217 0 15608400 -0.0065572356 -0.0065572356 -3.6123003e-06 2.4423789e-07 -8.5164628e-06 -2.564676e-06 -0.0065572356 0 15608500 -0.006557249 -0.006557249 -3.5207797e-06 2.4572095e-07 -8.3622147e-06 -2.4458453e-06 -0.006557249 0 15608600 -0.006557262 -0.006557262 -3.4325237e-06 2.4680447e-07 -8.2111853e-06 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-0.0065576395 -0.0065576395 -1.2091399e-06 1.2511874e-07 -3.3784607e-06 -3.7407775e-07 -0.0065576395 0 15614100 -0.0065576434 -0.0065576434 -1.1916115e-06 1.2280238e-07 -3.3302269e-06 -3.6740985e-07 -0.0065576434 0 15614200 -0.0065576473 -0.0065576473 -1.1744905e-06 1.2052194e-07 -3.2829494e-06 -3.6104415e-07 -0.0065576473 0 15614300 -0.0065576512 -0.0065576512 -1.1577648e-06 1.1827749e-07 -3.2366072e-06 -3.5496466e-07 -0.0065576512 0 15614400 -0.006557655 -0.006557655 -1.1414223e-06 1.1606905e-07 -3.1911799e-06 -3.4915623e-07 -0.006557655 0 15614500 -0.0065576587 -0.0065576587 -1.1254517e-06 1.138966e-07 -3.1466474e-06 -3.4360445e-07 -0.0065576587 0 15614600 -0.0065576624 -0.0065576624 -1.109842e-06 1.1176006e-07 -3.1029902e-06 -3.3829576e-07 -0.0065576624 0 15614700 -0.006557666 -0.006557666 -1.0945823e-06 1.0965935e-07 -3.0601891e-06 -3.3321723e-07 -0.006557666 0 15614800 -0.0065576696 -0.0065576696 -1.0796626e-06 1.0759431e-07 -3.0182254e-06 -3.2835665e-07 -0.0065576696 0 15614900 -0.0065576732 -0.0065576732 -1.0650728e-06 1.0556477e-07 -2.9770807e-06 -3.2370245e-07 -0.0065576732 0 15615000 -0.0065576767 -0.0065576767 -1.0508035e-06 1.0357052e-07 -2.9367372e-06 -3.1924366e-07 -0.0065576767 0 15615100 -0.0065576801 -0.0065576801 -1.0368453e-06 1.0161133e-07 -2.8971774e-06 -3.1496989e-07 -0.0065576801 0 15615200 -0.0065576835 -0.0065576835 -1.0231894e-06 9.968694e-08 -2.8583839e-06 -3.1087132e-07 -0.0065576835 0 15615300 -0.0065576869 -0.0065576869 -1.0098273e-06 9.779704e-08 -2.8203403e-06 -3.069386e-07 -0.0065576869 0 15615400 -0.0065576902 -0.0065576902 -9.9675049e-07 9.5941368e-08 -2.7830299e-06 -3.0316292e-07 -0.0065576902 0 15615500 -0.0065576935 -0.0065576935 -9.8395109e-07 9.4119566e-08 -2.7464369e-06 -2.9953592e-07 -0.0065576935 0 15615600 -0.0065576968 -0.0065576968 -9.714213e-07 9.2331311e-08 -2.7105455e-06 -2.9604968e-07 -0.0065576968 0 15615700 -0.0065577 -0.0065577 -9.5915366e-07 9.0576223e-08 -2.6753405e-06 -2.9269671e-07 -0.0065577 0 15615800 -0.0065577032 -0.0065577032 -9.4714092e-07 8.885395e-08 -2.6408068e-06 -2.8946991e-07 -0.0065577032 0 15615900 -0.0065577063 -0.0065577063 -9.353761e-07 8.7164095e-08 -2.6069298e-06 -2.8636255e-07 -0.0065577063 0 15616000 -0.0065577095 -0.0065577095 -9.2385242e-07 8.5506256e-08 -2.5736952e-06 -2.8336826e-07 -0.0065577095 0 15616100 -0.0065577125 -0.0065577125 -9.1256335e-07 8.3880044e-08 -2.5410891e-06 -2.8048103e-07 -0.0065577125 0 15616200 -0.0065577156 -0.0065577156 -9.0150258e-07 8.2285019e-08 -2.5090976e-06 -2.7769514e-07 -0.0065577156 0 15616300 -0.0065577186 -0.0065577186 -8.9066398e-07 8.0720778e-08 -2.4777075e-06 -2.7500522e-07 -0.0065577186 0 15616400 -0.0065577216 -0.0065577216 -8.8004163e-07 7.9186888e-08 -2.4469056e-06 -2.7240613e-07 -0.0065577216 0 15616500 -0.0065577245 -0.0065577245 -8.6962979e-07 7.7682907e-08 -2.4166793e-06 -2.6989303e-07 -0.0065577245 0 15616600 -0.0065577274 -0.0065577274 -8.5942295e-07 7.6208394e-08 -2.3870159e-06 -2.6746135e-07 -0.0065577274 0 15616700 -0.0065577303 -0.0065577303 -8.4941572e-07 7.4762919e-08 -2.3579033e-06 -2.6510677e-07 -0.0065577303 0 15616800 -0.0065577332 -0.0065577332 -8.396029e-07 7.3346027e-08 -2.3293296e-06 -2.6282517e-07 -0.0065577332 0 15616900 -0.006557736 -0.006557736 -8.2997946e-07 7.1957273e-08 -2.301283e-06 -2.6061269e-07 -0.006557736 0 15617000 -0.0065577388 -0.0065577388 -8.2054054e-07 7.0596195e-08 -2.2737522e-06 -2.5846565e-07 -0.0065577388 0 15617100 -0.0065577415 -0.0065577415 -8.112814e-07 6.9262367e-08 -2.246726e-06 -2.5638056e-07 -0.0065577415 0 15617200 -0.0065577443 -0.0065577443 -8.0219746e-07 6.7955334e-08 -2.2201935e-06 -2.5435417e-07 -0.0065577443 0 15617300 -0.006557747 -0.006557747 -7.9328429e-07 6.6674632e-08 -2.1941442e-06 -2.5238335e-07 -0.006557747 0 15617400 -0.0065577497 -0.0065577497 -7.845376e-07 6.5419831e-08 -2.1685675e-06 -2.5046515e-07 -0.0065577497 0 15617500 -0.0065577523 -0.0065577523 -7.7595321e-07 6.4190472e-08 -2.1434533e-06 -2.4859683e-07 -0.0065577523 0 15617600 -0.006557755 -0.006557755 -7.6752707e-07 6.2986127e-08 -2.1187916e-06 -2.4677575e-07 -0.006557755 0 15617700 -0.0065577576 -0.0065577576 -7.5925529e-07 6.1806338e-08 -2.0945728e-06 -2.4499942e-07 -0.0065577576 0 15617800 -0.0065577602 -0.0065577602 -7.5113406e-07 6.0650668e-08 -2.0707873e-06 -2.432655e-07 -0.0065577602 0 15617900 -0.0065577627 -0.0065577627 -7.4315967e-07 5.951869e-08 -2.047426e-06 -2.4157175e-07 -0.0065577627 0 15618000 -0.0065577653 -0.0065577653 -7.3532856e-07 5.8409966e-08 -2.0244796e-06 -2.3991609e-07 -0.0065577653 0 15618001 -0.0065577653 -0.0065577653 -7.3525096e-07 5.8398995e-08 -2.0242522e-06 -2.3989971e-07 -0.0065577653 0 Loop time of 46.8534 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655716572389 -0.00655776526752 -0.00655776529277 Force two-norm initial, final = 4.62808e-05 5.02482e-06 Force max component initial, final = 4.44902e-05 1.18468e-06 Final line search alpha, max atom move = 1 1.18468e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.823 | 41.823 | 41.823 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0797 | 1.0797 | 1.0797 | 0.0 | 2.30 Output | 0.0035226 | 0.0035226 | 0.0035226 | 0.0 | 0.01 Modify | 0.032145 | 0.032145 | 0.032145 | 0.0 | 0.07 Other | | 3.915 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15618001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15618001 -0.006561417 -0.006561417 -0.005090781 0.0003093376 0.00025245729 -0.015834138 -0.006561417 0 15618100 -0.0065614415 -0.0065614415 -3.2962593e-06 5.1987104e-06 -6.4227417e-06 -8.6647467e-06 -0.0065614415 0 15618200 -0.0065614554 -0.0065614554 -3.2060454e-06 1.5750198e-06 -8.2378757e-06 -2.9552803e-06 -0.0065614554 0 15618300 -0.0065614689 -0.0065614689 -3.1249223e-06 1.5493395e-06 -8.0891104e-06 -2.8349961e-06 -0.0065614689 0 15618400 -0.006561482 -0.006561482 -3.0467661e-06 1.5276631e-06 -7.9446453e-06 -2.723316e-06 -0.006561482 0 15618500 -0.0065614947 -0.0065614947 -2.971444e-06 1.5060608e-06 -7.8032044e-06 -2.6171884e-06 -0.0065614947 0 15618600 -0.006561507 -0.006561507 -2.8988326e-06 1.4845446e-06 -7.6647171e-06 -2.5163253e-06 -0.006561507 0 15618700 -0.006561519 -0.006561519 -2.8288145e-06 1.4631324e-06 -7.5291208e-06 -2.4204553e-06 -0.006561519 0 15618800 -0.0065615307 -0.0065615307 -2.761278e-06 1.441841e-06 -7.3963541e-06 -2.329321e-06 -0.0065615307 0 15618900 -0.006561542 -0.006561542 -2.6961167e-06 1.4206857e-06 -7.2663571e-06 -2.2426788e-06 -0.006561542 0 15619000 -0.0065615531 -0.0065615531 -2.6332294e-06 1.3996804e-06 -7.139071e-06 -2.1602976e-06 -0.0065615531 0 15619100 -0.0065615638 -0.0065615638 -2.5725197e-06 1.378838e-06 -7.0144386e-06 -2.0819585e-06 -0.0065615638 0 15619200 -0.0065615742 -0.0065615742 -2.5138957e-06 1.3581702e-06 -6.8924034e-06 -2.0074539e-06 -0.0065615742 0 15619300 -0.0065615844 -0.0065615844 -2.4572701e-06 1.3376875e-06 -6.7729106e-06 -1.9365872e-06 -0.0065615844 0 15619400 -0.0065615943 -0.0065615943 -2.4025595e-06 1.3173995e-06 -6.6559062e-06 -1.8691718e-06 -0.0065615943 0 15619500 -0.006561604 -0.006561604 -2.3496845e-06 1.2973149e-06 -6.5413374e-06 -1.805031e-06 -0.006561604 0 15619600 -0.0065616134 -0.0065616134 -2.2985695e-06 1.2774414e-06 -6.4291527e-06 -1.7439973e-06 -0.0065616134 0 15619700 -0.0065616226 -0.0065616226 -2.2491424e-06 1.2577861e-06 -6.3193013e-06 -1.6859118e-06 -0.0065616226 0 15619800 -0.0065616315 -0.0065616315 -2.2013342e-06 1.2383551e-06 -6.2117339e-06 -1.6306239e-06 -0.0065616315 0 15619900 -0.0065616403 -0.0065616403 -2.1550795e-06 1.2191538e-06 -6.1064017e-06 -1.5779907e-06 -0.0065616403 0 15620000 -0.0065616488 -0.0065616488 -2.1103157e-06 1.2001871e-06 -6.0032574e-06 -1.5278769e-06 -0.0065616488 0 15620100 -0.0065616572 -0.0065616572 -2.0669831e-06 1.1814591e-06 -5.9022543e-06 -1.4801541e-06 -0.0065616572 0 15620200 -0.0065616653 -0.0065616653 -2.0250247e-06 1.1629734e-06 -5.8033468e-06 -1.4347005e-06 -0.0065616653 0 15620300 -0.0065616733 -0.0065616733 -1.984386e-06 1.1447329e-06 -5.7064903e-06 -1.3914007e-06 -0.0065616733 0 15620400 -0.0065616811 -0.0065616811 -1.9450153e-06 1.1267404e-06 -5.611641e-06 -1.3501453e-06 -0.0065616811 0 15620500 -0.0065616888 -0.0065616888 -1.9068629e-06 1.1089976e-06 -5.518756e-06 -1.3108302e-06 -0.0065616888 0 15620600 -0.0065616962 -0.0065616962 -1.8698814e-06 1.0915063e-06 -5.4277934e-06 -1.2733572e-06 -0.0065616962 0 15620700 -0.0065617035 -0.0065617035 -1.8340257e-06 1.0742677e-06 -5.338712e-06 -1.2376327e-06 -0.0065617035 0 15620800 -0.0065617107 -0.0065617107 -1.7992525e-06 1.0572824e-06 -5.2514715e-06 -1.2035683e-06 -0.0065617107 0 15620900 -0.0065617177 -0.0065617177 -1.7655205e-06 1.040551e-06 -5.1660325e-06 -1.1710798e-06 -0.0065617177 0 15621000 -0.0065617246 -0.0065617246 -1.7327902e-06 1.0240735e-06 -5.0823563e-06 -1.1400877e-06 -0.0065617246 0 15621100 -0.0065617313 -0.0065617313 -1.7010238e-06 1.0078497e-06 -5.000405e-06 -1.1105162e-06 -0.0065617313 0 15621200 -0.006561738 -0.006561738 -1.6701854e-06 9.9187916e-07 -4.9201416e-06 -1.0822937e-06 -0.006561738 0 15621300 -0.0065617444 -0.0065617444 -1.6402402e-06 9.7616111e-07 -4.8415297e-06 -1.0553522e-06 -0.0065617444 0 15621400 -0.0065617508 -0.0065617508 -1.6111554e-06 9.6069456e-07 -4.7645337e-06 -1.029627e-06 -0.0065617508 0 15621500 -0.0065617571 -0.0065617571 -1.5828992e-06 9.4547825e-07 -4.6891188e-06 -1.0050571e-06 -0.0065617571 0 15621600 -0.0065617632 -0.0065617632 -1.5554415e-06 9.3051079e-07 -4.615251e-06 -9.8158434e-07 -0.0065617632 0 15621700 -0.0065617692 -0.0065617692 -1.5287532e-06 9.1579055e-07 -4.5428967e-06 -9.5915356e-07 -0.0065617692 0 15621800 -0.0065617751 -0.0065617751 -1.5028067e-06 9.0131573e-07 -4.4720232e-06 -9.3771253e-07 -0.0065617751 0 15621900 -0.006561781 -0.006561781 -1.4775752e-06 8.8708439e-07 -4.4025985e-06 -9.1721163e-07 -0.006561781 0 15622000 -0.0065617867 -0.0065617867 -1.4530335e-06 8.7309445e-07 -4.3345912e-06 -8.9760382e-07 -0.0065617867 0 15622100 -0.0065617923 -0.0065617923 -1.4291571e-06 8.5934367e-07 -4.2679707e-06 -8.7884442e-07 -0.0065617923 0 15622200 -0.0065617978 -0.0065617978 -1.4059227e-06 8.4582972e-07 -4.2027067e-06 -8.6089107e-07 -0.0065617978 0 15622300 -0.0065618033 -0.0065618033 -1.3833078e-06 8.3255013e-07 -4.13877e-06 -8.4370357e-07 -0.0065618033 0 15622400 -0.0065618086 -0.0065618086 -1.361291e-06 8.1950238e-07 -4.0761316e-06 -8.2724377e-07 -0.0065618086 0 15622500 -0.0065618139 -0.0065618139 -1.3398516e-06 8.0668382e-07 -4.0147632e-06 -8.1147545e-07 -0.0065618139 0 15622600 -0.0065618191 -0.0065618191 -1.31897e-06 7.9409176e-07 -3.9546374e-06 -7.9636428e-07 -0.0065618191 0 15622700 -0.0065618242 -0.0065618242 -1.2986271e-06 7.8172339e-07 -3.8957271e-06 -7.8187764e-07 -0.0065618242 0 15622800 -0.0065618292 -0.0065618292 -1.2788048e-06 7.695759e-07 -3.8380057e-06 -7.679846e-07 -0.0065618292 0 15622900 -0.0065618342 -0.0065618342 -1.2594856e-06 7.5764639e-07 -3.7814474e-06 -7.546558e-07 -0.0065618342 0 15623000 -0.006561839 -0.006561839 -1.2406527e-06 7.4593193e-07 -3.7260268e-06 -7.4186334e-07 -0.006561839 0 15623100 -0.0065618438 -0.0065618438 -1.2222901e-06 7.3442955e-07 -3.6717191e-06 -7.2958081e-07 -0.0065618438 0 15623200 -0.0065618486 -0.0065618486 -1.2043823e-06 7.2313625e-07 -3.6185e-06 -7.177831e-07 -0.0065618486 0 15623300 -0.0065618533 -0.0065618533 -1.1869144e-06 7.12049e-07 -3.5663458e-06 -7.0644638e-07 -0.0065618533 0 15623400 -0.0065618579 -0.0065618579 -1.1698721e-06 7.0116475e-07 -3.5152331e-06 -6.9554802e-07 -0.0065618579 0 15623500 -0.0065618624 -0.0065618624 -1.1532418e-06 6.9048043e-07 -3.4651394e-06 -6.8506659e-07 -0.0065618624 0 15623600 -0.0065618669 -0.0065618669 -1.1370103e-06 6.7999299e-07 -3.4160422e-06 -6.749817e-07 -0.0065618669 0 15623700 -0.0065618713 -0.0065618713 -1.1211648e-06 6.6969934e-07 -3.3679198e-06 -6.65274e-07 -0.0065618713 0 15623800 -0.0065618757 -0.0065618757 -1.1056932e-06 6.595964e-07 -3.3207509e-06 -6.5592515e-07 -0.0065618757 0 15623900 -0.00656188 -0.00656188 -1.0905838e-06 6.4968108e-07 -3.2745146e-06 -6.4691773e-07 -0.00656188 0 15624000 -0.0065618843 -0.0065618843 -1.0758252e-06 6.3995035e-07 -3.2291907e-06 -6.3823517e-07 -0.0065618843 0 15624100 -0.0065618885 -0.0065618885 -1.0614065e-06 6.3040111e-07 -3.184759e-06 -6.2986179e-07 -0.0065618885 0 15624200 -0.0065618927 -0.0065618927 -1.0473175e-06 6.2103032e-07 -3.1412001e-06 -6.2178265e-07 -0.0065618927 0 15624300 -0.0065618968 -0.0065618968 -1.0335478e-06 6.1183497e-07 -3.0984949e-06 -6.1398365e-07 -0.0065618968 0 15624400 -0.0065619008 -0.0065619008 -1.020088e-06 6.02812e-07 -3.0566247e-06 -6.064513e-07 -0.0065619008 0 15624500 -0.0065619048 -0.0065619048 -1.0069286e-06 5.9395845e-07 -3.0155713e-06 -5.9917286e-07 -0.0065619048 0 15624600 -0.0065619088 -0.0065619088 -9.9406057e-07 5.8527134e-07 -2.9753168e-06 -5.9213623e-07 -0.0065619088 0 15624700 -0.0065619127 -0.0065619127 -9.8147533e-07 5.767477e-07 -2.9358438e-06 -5.8532989e-07 -0.0065619127 0 15624800 -0.0065619166 -0.0065619166 -9.6916448e-07 5.6838463e-07 -2.8971351e-06 -5.7874294e-07 -0.0065619166 0 15624900 -0.0065619204 -0.0065619204 -9.5711997e-07 5.6017922e-07 -2.8591741e-06 -5.7236499e-07 -0.0065619204 0 15625000 -0.0065619242 -0.0065619242 -9.4533402e-07 5.5212861e-07 -2.8219445e-06 -5.6618621e-07 -0.0065619242 0 15625100 -0.0065619279 -0.0065619279 -9.3379915e-07 5.4422995e-07 -2.7854302e-06 -5.6019724e-07 -0.0065619279 0 15625200 -0.0065619316 -0.0065619316 -9.2250812e-07 5.3648045e-07 -2.7496156e-06 -5.5438922e-07 -0.0065619316 0 15625300 -0.0065619353 -0.0065619353 -9.1145396e-07 5.2887733e-07 -2.7144855e-06 -5.487537e-07 -0.0065619353 0 15625400 -0.0065619389 -0.0065619389 -9.0062993e-07 5.2141785e-07 -2.680025e-06 -5.4328267e-07 -0.0065619389 0 15625500 -0.0065619425 -0.0065619425 -8.9002953e-07 5.1409931e-07 -2.6462194e-06 -5.3796853e-07 -0.0065619425 0 15625600 -0.006561946 -0.006561946 -8.7964649e-07 5.0691904e-07 -2.6130544e-06 -5.3280407e-07 -0.006561946 0 15625700 -0.0065619495 -0.0065619495 -8.6947474e-07 4.998744e-07 -2.5805162e-06 -5.2778241e-07 -0.0065619495 0 15625800 -0.006561953 -0.006561953 -8.5950845e-07 4.9296279e-07 -2.5485911e-06 -5.2289706e-07 -0.006561953 0 15625900 -0.0065619564 -0.0065619564 -8.4974195e-07 4.8618166e-07 -2.5172657e-06 -5.1814182e-07 -0.0065619564 0 15626000 -0.0065619598 -0.0065619598 -8.4016978e-07 4.7952848e-07 -2.486527e-06 -5.1351081e-07 -0.0065619598 0 15626100 -0.0065619632 -0.0065619632 -8.3078665e-07 4.7300077e-07 -2.4563623e-06 -5.0899843e-07 -0.0065619632 0 15626200 -0.0065619666 -0.0065619666 -8.2158746e-07 4.6659608e-07 -2.426759e-06 -5.0459941e-07 -0.0065619666 0 15626300 -0.0065619699 -0.0065619699 -8.1256728e-07 4.6031199e-07 -2.3977051e-06 -5.0030869e-07 -0.0065619699 0 15626400 -0.0065619731 -0.0065619731 -8.0372133e-07 4.5414614e-07 -2.3691886e-06 -4.9612149e-07 -0.0065619731 0 15626500 -0.0065619764 -0.0065619764 -7.95045e-07 4.4809619e-07 -2.3411979e-06 -4.9203325e-07 -0.0065619764 0 15626600 -0.0065619796 -0.0065619796 -7.8653381e-07 4.4215985e-07 -2.3137216e-06 -4.8803966e-07 -0.0065619796 0 15626700 -0.0065619828 -0.0065619828 -7.7818345e-07 4.3633485e-07 -2.2867486e-06 -4.841366e-07 -0.0065619828 0 15626800 -0.0065619859 -0.0065619859 -7.6998974e-07 4.3061898e-07 -2.260268e-06 -4.8032019e-07 -0.0065619859 0 15626900 -0.006561989 -0.006561989 -7.6194862e-07 4.2501007e-07 -2.2342692e-06 -4.7658671e-07 -0.006561989 0 15627000 -0.0065619921 -0.0065619921 -7.5405617e-07 4.1950595e-07 -2.2087418e-06 -4.7293263e-07 -0.0065619921 0 15627100 -0.0065619952 -0.0065619952 -7.463086e-07 4.1410453e-07 -2.1836757e-06 -4.6935462e-07 -0.0065619952 0 15627200 -0.0065619983 -0.0065619983 -7.3870224e-07 4.0880374e-07 -2.159061e-06 -4.6584948e-07 -0.0065619983 0 15627300 -0.0065620013 -0.0065620013 -7.3123351e-07 4.0360154e-07 -2.1348879e-06 -4.6241418e-07 -0.0065620013 0 15627400 -0.0065620043 -0.0065620043 -7.2389897e-07 3.9849594e-07 -2.111147e-06 -4.5904587e-07 -0.0065620043 0 15627500 -0.0065620072 -0.0065620072 -7.1669527e-07 3.9348499e-07 -2.087829e-06 -4.5574179e-07 -0.0065620072 0 15627600 -0.0065620102 -0.0065620102 -7.0961918e-07 3.8856675e-07 -2.0649249e-06 -4.5249936e-07 -0.0065620102 0 15627700 -0.0065620131 -0.0065620131 -7.0266754e-07 3.8373935e-07 -2.0424259e-06 -4.4931609e-07 -0.0065620131 0 15627800 -0.006562016 -0.006562016 -6.9583732e-07 3.7900092e-07 -2.0203232e-06 -4.4618967e-07 -0.006562016 0 15627900 -0.0065620188 -0.0065620188 -6.8912556e-07 3.7434966e-07 -1.9986085e-06 -4.4311781e-07 -0.0065620188 0 15628000 -0.0065620217 -0.0065620217 -6.8252939e-07 3.6978379e-07 -1.9772735e-06 -4.4009843e-07 -0.0065620217 0 15628001 -0.0065620217 -0.0065620217 -6.8246399e-07 3.6973856e-07 -1.977062e-06 -4.4006849e-07 -0.0065620217 0 Loop time of 46.87 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656141701119 -0.00656202165303 -0.0065620216813 Force two-norm initial, final = 4.35461e-05 5.3172e-06 Force max component initial, final = 4.18355e-05 1.22799e-06 Final line search alpha, max atom move = 1 1.22799e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.573 | 42.573 | 42.573 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96021 | 0.96021 | 0.96021 | 0.0 | 2.05 Output | 0.023892 | 0.023892 | 0.023892 | 0.0 | 0.05 Modify | 0.093069 | 0.093069 | 0.093069 | 0.0 | 0.20 Other | | 3.219 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15628001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15628001 -0.0065648654 -0.0065648654 -0.0039007427 -0.00039950448 0.0010593347 -0.012362058 -0.0065648654 0 15628100 -0.0065648828 -0.0065648828 -2.3779081e-06 2.8578934e-06 -3.1134754e-06 -6.8781423e-06 -0.0065648828 0 15628200 -0.0065648937 -0.0065648937 -2.3174861e-06 2.1291699e-06 -6.6784233e-06 -2.4032049e-06 -0.0065648937 0 15628300 -0.0065649043 -0.0065649043 -2.2616424e-06 2.0978817e-06 -6.5633763e-06 -2.3194325e-06 -0.0065649043 0 15628400 -0.0065649145 -0.0065649145 -2.207853e-06 2.0642499e-06 -6.4461458e-06 -2.2416632e-06 -0.0065649145 0 15628500 -0.0065649245 -0.0065649245 -2.156029e-06 2.0310425e-06 -6.3314402e-06 -2.1676895e-06 -0.0065649245 0 15628600 -0.0065649343 -0.0065649343 -2.1060834e-06 1.9982759e-06 -6.2192131e-06 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15636700 -0.0065653438 -0.0065653438 -6.3924843e-07 5.9010963e-07 -1.9220465e-06 -5.8580845e-07 -0.0065653438 0 15636800 -0.0065653468 -0.0065653468 -6.3335263e-07 5.8290482e-07 -1.9010572e-06 -5.8190549e-07 -0.0065653468 0 15636900 -0.0065653497 -0.0065653497 -6.2756022e-07 5.7583468e-07 -1.880447e-06 -5.7806834e-07 -0.0065653497 0 15637000 -0.0065653527 -0.0065653527 -6.2186858e-07 5.6889639e-07 -1.8602076e-06 -5.7429457e-07 -0.0065653527 0 15637100 -0.0065653556 -0.0065653556 -6.1627517e-07 5.6208716e-07 -1.8403308e-06 -5.7058189e-07 -0.0065653556 0 15637200 -0.0065653585 -0.0065653585 -6.1077754e-07 5.5540426e-07 -1.8208088e-06 -5.6692808e-07 -0.0065653585 0 15637300 -0.0065653614 -0.0065653614 -6.0537331e-07 5.4884502e-07 -1.8016339e-06 -5.6333107e-07 -0.0065653614 0 15637400 -0.0065653643 -0.0065653643 -6.0006018e-07 5.4240682e-07 -1.7827985e-06 -5.5978887e-07 -0.0065653643 0 15637500 -0.0065653671 -0.0065653671 -5.9483589e-07 5.3608712e-07 -1.7642953e-06 -5.5629954e-07 -0.0065653671 0 15637600 -0.00656537 -0.00656537 -5.8969831e-07 5.2988339e-07 -1.746117e-06 -5.5286133e-07 -0.00656537 0 15637700 -0.0065653728 -0.0065653728 -5.8464532e-07 5.237932e-07 -1.7282567e-06 -5.4947248e-07 -0.0065653728 0 15637800 -0.0065653755 -0.0065653755 -5.796749e-07 5.1781412e-07 -1.7107075e-06 -5.4613134e-07 -0.0065653755 0 15637900 -0.0065653783 -0.0065653783 -5.7478507e-07 5.1194381e-07 -1.6934627e-06 -5.4283637e-07 -0.0065653783 0 15638000 -0.006565381 -0.006565381 -5.6997392e-07 5.0617997e-07 -1.6765157e-06 -5.3958606e-07 -0.006565381 0 15638001 -0.0065653811 -0.0065653811 -5.699262e-07 5.0612287e-07 -1.6763477e-06 -5.3955377e-07 -0.0065653811 0 Loop time of 46.9068 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656486540546 -0.00656538104336 -0.0065653810707 Force two-norm initial, final = 3.44641e-05 5.22798e-06 Force max component initial, final = 3.26482e-05 1.16596e-06 Final line search alpha, max atom move = 1 1.16596e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1025 | 1.1025 | 1.1025 | 0.0 | 2.35 Output | 0.0035043 | 0.0035043 | 0.0035043 | 0.0 | 0.01 Modify | 0.054418 | 0.054418 | 0.054418 | 0.0 | 0.12 Other | | 3.619 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15638001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15638001 -0.0065673072 -0.0065673072 -0.0026293468 -0.0013906975 0.0017133387 -0.0082106814 -0.0065673072 0 15638100 -0.0065673171 -0.0065673171 -1.4329817e-06 -9.6141646e-07 9.9129898e-07 -4.3288277e-06 -0.0065673171 0 15638200 -0.0065673239 -0.0065673239 -1.4033374e-06 1.6911178e-06 -4.4348747e-06 -1.4662553e-06 -0.0065673239 0 15638300 -0.0065673306 -0.0065673306 -1.3738456e-06 1.6722274e-06 -4.3672596e-06 -1.4265045e-06 -0.0065673306 0 15638400 -0.0065673371 -0.0065673371 -1.3453999e-06 1.6434103e-06 -4.2899486e-06 -1.3896613e-06 -0.0065673371 0 15638500 -0.0065673434 -0.0065673434 -1.3179622e-06 1.615076e-06 -4.2143634e-06 -1.3545991e-06 -0.0065673434 0 15638600 -0.0065673497 -0.0065673497 -1.2914878e-06 1.5872505e-06 -4.140491e-06 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-0.006567671 -4.4656159e-07 4.3273157e-07 -1.2523416e-06 -5.2007474e-07 -0.006567671 0 15647700 -0.0065676733 -0.0065676733 -4.43393e-07 4.281593e-07 -1.2408416e-06 -5.1749665e-07 -0.0065676733 0 15647800 -0.0065676757 -0.0065676757 -4.4027036e-07 4.2366987e-07 -1.2295368e-06 -5.149442e-07 -0.0065676757 0 15647900 -0.006567678 -0.006567678 -4.3719265e-07 4.1926145e-07 -1.2184227e-06 -5.1241671e-07 -0.006567678 0 15648000 -0.0065676803 -0.0065676803 -4.3415886e-07 4.1493226e-07 -1.2074953e-06 -5.0991357e-07 -0.0065676803 0 15648001 -0.0065676803 -0.0065676803 -4.3412874e-07 4.1488936e-07 -1.2073869e-06 -5.0988866e-07 -0.0065676803 0 Loop time of 46.9958 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656730715946 -0.00656768030625 -0.0065676803293 Force two-norm initial, final = 2.39645e-05 4.80162e-06 Force max component initial, final = 2.16775e-05 1.01121e-06 Final line search alpha, max atom move = 1 1.01121e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.32 | 42.32 | 42.32 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4913 | 1.4913 | 1.4913 | 0.0 | 3.17 Output | 0.040313 | 0.040313 | 0.040313 | 0.0 | 0.09 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.32 Other | | 2.992 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15648001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15648001 -0.0065684327 -0.0065684327 -0.0010523791 -0.0024177878 0.0024126219 -0.0031519714 -0.0065684327 0 15648100 -0.006568437 -0.006568437 -6.627032e-07 -5.760188e-06 5.3301611e-06 -1.5580826e-06 -0.006568437 0 15648200 -0.0065684402 -0.0065684402 -6.5793497e-07 6.2810004e-07 -1.9745232e-06 -6.2738175e-07 -0.0065684402 0 15648300 -0.0065684434 -0.0065684434 -6.4893558e-07 6.3549672e-07 -1.9616314e-06 -6.2067204e-07 -0.0065684434 0 15648400 -0.0065684465 -0.0065684465 -6.4018244e-07 6.244182e-07 -1.9307693e-06 -6.1419619e-07 -0.0065684465 0 15648500 -0.0065684496 -0.0065684496 -6.316804e-07 6.1353008e-07 -1.9005742e-06 -6.0799708e-07 -0.0065684496 0 15648600 -0.0065684527 -0.0065684527 -6.2341952e-07 6.0287927e-07 -1.8710779e-06 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-0.0065686507 -0.0065686507 -3.0281151e-07 1.8592339e-07 -7.0603418e-07 -3.8832375e-07 -0.0065686507 0 15657700 -0.0065686524 -0.0065686524 -3.0121508e-07 1.8428983e-07 -7.010543e-07 -3.8688078e-07 -0.0065686524 0 15657800 -0.0065686541 -0.0065686541 -2.9963649e-07 1.8268438e-07 -6.9614924e-07 -3.8544462e-07 -0.0065686541 0 15657900 -0.0065686558 -0.0065686558 -2.980754e-07 1.8110641e-07 -6.9131742e-07 -3.8401519e-07 -0.0065686558 0 15658000 -0.0065686575 -0.0065686575 -2.9653148e-07 1.7955528e-07 -6.8655726e-07 -3.8259246e-07 -0.0065686575 0 15658001 -0.0065686575 -0.0065686575 -2.9651613e-07 1.795399e-07 -6.8651001e-07 -3.8257827e-07 -0.0065686575 0 Loop time of 47.022 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656843271543 -0.00656865746054 -0.00656865747721 Force two-norm initial, final = 1.35341e-05 4.0823e-06 Force max component initial, final = 8.31991e-06 7.96148e-07 Final line search alpha, max atom move = 1 7.96148e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.016 | 42.016 | 42.016 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0817 | 1.0817 | 1.0817 | 0.0 | 2.30 Output | 0.044371 | 0.044371 | 0.044371 | 0.0 | 0.09 Modify | 0.0646 | 0.0646 | 0.0646 | 0.0 | 0.14 Other | | 3.815 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15658001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15658001 -0.0065681528 -0.0065681528 0.00061302781 -0.0033206542 0.003039352 0.0021203856 -0.0065681528 0 15658100 -0.0065681557 -0.0065681557 -1.8531015e-07 -9.9039878e-06 8.8557875e-06 4.9226982e-07 -0.0065681557 0 15658200 -0.0065681573 -0.0065681573 -1.9383379e-07 -1.1091729e-07 9.1278418e-09 -4.7971192e-07 -0.0065681573 0 15658300 -0.0065681588 -0.0065681588 -1.9414309e-07 -8.2519155e-08 -2.5296557e-08 -4.7461356e-07 -0.0065681588 0 15658400 -0.0065681603 -0.0065681603 -1.9442029e-07 -8.0256942e-08 -3.4265175e-08 -4.6873876e-07 -0.0065681603 0 15658500 -0.0065681618 -0.0065681618 -1.9468513e-07 -7.8135435e-08 -4.2872578e-08 -4.6304736e-07 -0.0065681618 0 15658600 -0.0065681633 -0.0065681633 -1.9493709e-07 -7.608103e-08 -5.1197078e-08 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-1.7510731e-07 -1.2821843e-08 -2.5882398e-07 -2.5367611e-07 -0.0065682733 0 15667600 -0.0065682744 -0.0065682744 -1.746685e-07 -1.2651811e-08 -2.5871792e-07 -2.5263577e-07 -0.0065682744 0 15667700 -0.0065682754 -0.0065682754 -1.7422914e-07 -1.2485698e-08 -2.5859594e-07 -2.5160578e-07 -0.0065682754 0 15667800 -0.0065682765 -0.0065682765 -1.7378932e-07 -1.2323401e-08 -2.5845858e-07 -2.5058599e-07 -0.0065682765 0 15667900 -0.0065682775 -0.0065682775 -1.7334911e-07 -1.2164827e-08 -2.5830636e-07 -2.4957615e-07 -0.0065682775 0 15668000 -0.0065682785 -0.0065682785 -1.7290855e-07 -1.200984e-08 -2.5813976e-07 -2.4857604e-07 -0.0065682785 0 15668001 -0.0065682786 -0.0065682786 -1.7290414e-07 -1.2008307e-08 -2.5813803e-07 -2.4856609e-07 -0.0065682786 0 Loop time of 47.0369 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656815279003 -0.00656827854777 -0.00656827855811 Force two-norm initial, final = 1.37122e-05 3.21583e-06 Force max component initial, final = 8.76432e-06 6.18522e-07 Final line search alpha, max atom move = 1 6.18522e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.725 | 42.725 | 42.725 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90122 | 0.90122 | 0.90122 | 0.0 | 1.92 Output | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 0.01 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.32 Other | | 3.256 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15668001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15668001 -0.0065664298 -0.0065664298 0.0024322107 -0.0036745863 0.0036217244 0.0073494941 -0.0065664298 0 15668100 -0.0065664359 -0.0065664359 5.7481988e-08 -1.1738258e-05 1.0556784e-05 1.3539197e-06 -0.0065664359 0 15668200 -0.006566438 -0.006566438 4.6537702e-08 3.4137511e-07 1.063852e-06 -1.265614e-06 -0.006566438 0 15668300 -0.0065664401 -0.0065664401 4.6992089e-08 3.6121462e-07 1.003935e-06 -1.2241733e-06 -0.0065664401 0 15668400 -0.0065664421 -0.0065664421 4.7191027e-08 3.5075535e-07 9.7396932e-07 -1.1831516e-06 -0.0065664421 0 15668500 -0.006566444 -0.006566444 4.7138172e-08 3.4046721e-07 9.4493872e-07 -1.1439914e-06 -0.006566444 0 15668600 -0.0065664459 -0.0065664459 4.6856563e-08 3.3042906e-07 9.1673709e-07 -1.1065965e-06 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-0.0065665256 -0.0065665256 -6.4966819e-08 -1.0597171e-08 1.1500145e-08 -1.9580343e-07 -0.0065665256 0 15677800 -0.0065665261 -0.0065665261 -6.53727e-08 -1.1458591e-08 9.2606864e-09 -1.9392019e-07 -0.0065665261 0 15677900 -0.0065665267 -0.0065665267 -6.5765977e-08 -1.2297631e-08 7.077871e-09 -1.9207817e-07 -0.0065665267 0 15678000 -0.0065665273 -0.0065665273 -6.6146934e-08 -1.3114854e-08 4.9502e-09 -1.9027615e-07 -0.0065665273 0 15678001 -0.0065665273 -0.0065665273 -6.6150685e-08 -1.312292e-08 4.9291973e-09 -1.9025833e-07 -0.0065665273 0 Loop time of 46.9953 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656642982327 -0.00656652729297 -0.00656652729872 Force two-norm initial, final = 2.41817e-05 2.39697e-06 Force max component initial, final = 1.93982e-05 4.72152e-07 Final line search alpha, max atom move = 1 4.72152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.019 | 42.019 | 42.019 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3151 | 1.3151 | 1.3151 | 0.0 | 2.80 Output | 0.025235 | 0.025235 | 0.025235 | 0.0 | 0.05 Modify | 0.068086 | 0.068086 | 0.068086 | 0.0 | 0.14 Other | | 3.568 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15678001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15678001 -0.0065642411 -0.0065642411 0.0029759782 -0.004670588 0.0036069207 0.009991602 -0.0065642411 0 15678100 -0.0065642514 -0.0065642514 2.0648405e-07 -1.1877719e-05 1.1560146e-05 9.3702497e-07 -0.0065642514 0 15678200 -0.0065642552 -0.0065642552 1.9737874e-07 1.9965582e-06 1.1271701e-06 -2.5315921e-06 -0.0065642552 0 15678300 -0.0065642589 -0.0065642589 2.0129951e-07 1.974939e-06 1.0652498e-06 -2.4362903e-06 -0.0065642589 0 15678400 -0.0065642624 -0.0065642624 2.0448895e-07 1.9203831e-06 1.0371301e-06 -2.3440464e-06 -0.0065642624 0 15678500 -0.0065642657 -0.0065642657 2.0699128e-07 1.8673456e-06 1.0098366e-06 -2.2562083e-06 -0.0065642657 0 15678600 -0.0065642689 -0.0065642689 2.0886579e-07 1.8158721e-06 9.8325954e-07 -2.1725343e-06 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-0.0065643493 0 15686000 -0.0065643497 -0.0065643497 3.6722122e-08 2.7170476e-07 1.4827207e-07 -3.0981047e-07 -0.0065643497 0 15686100 -0.0065643502 -0.0065643502 3.5240031e-08 2.6533904e-07 1.446891e-07 -3.0430805e-07 -0.0065643502 0 15686200 -0.0065643506 -0.0065643506 3.3790578e-08 2.5913032e-07 1.4119342e-07 -2.9895201e-07 -0.0065643506 0 15686300 -0.006564351 -0.006564351 3.2373088e-08 2.530742e-07 1.3778262e-07 -2.9373755e-07 -0.006564351 0 15686400 -0.0065643515 -0.0065643515 3.0986928e-08 2.4716642e-07 1.3445439e-07 -2.8866003e-07 -0.0065643515 0 15686500 -0.0065643519 -0.0065643519 2.9631417e-08 2.4140281e-07 1.3120644e-07 -2.83715e-07 -0.0065643519 0 15686600 -0.0065643523 -0.0065643523 2.8305924e-08 2.3577938e-07 1.280366e-07 -2.788982e-07 -0.0065643523 0 15686700 -0.0065643527 -0.0065643527 2.7009807e-08 2.3029221e-07 1.2494272e-07 -2.7420551e-07 -0.0065643527 0 15686800 -0.0065643531 -0.0065643531 2.5742435e-08 2.2493755e-07 1.2192273e-07 -2.6963298e-07 -0.0065643531 0 15686900 -0.0065643535 -0.0065643535 2.4503193e-08 2.1971172e-07 1.1897463e-07 -2.6517677e-07 -0.0065643535 0 15687000 -0.0065643539 -0.0065643539 2.3291465e-08 2.1461117e-07 1.1609647e-07 -2.6083324e-07 -0.0065643539 0 15687100 -0.0065643543 -0.0065643543 2.2106654e-08 2.0963245e-07 1.1328636e-07 -2.5659885e-07 -0.0065643543 0 15687200 -0.0065643547 -0.0065643547 2.0948154e-08 2.0477221e-07 1.1054245e-07 -2.524702e-07 -0.0065643547 0 15687300 -0.0065643551 -0.0065643551 1.9815409e-08 2.0002723e-07 1.0786298e-07 -2.4844398e-07 -0.0065643551 0 15687400 -0.0065643555 -0.0065643555 1.8707822e-08 1.9539435e-07 1.052462e-07 -2.4451708e-07 -0.0065643555 0 15687500 -0.0065643559 -0.0065643559 1.7624831e-08 1.9087051e-07 1.0269042e-07 -2.4068643e-07 -0.0065643559 0 15687600 -0.0065643563 -0.0065643563 1.6565896e-08 1.8645275e-07 1.0019403e-07 -2.369491e-07 -0.0065643563 0 15687700 -0.0065643567 -0.0065643567 1.5530463e-08 1.8213821e-07 9.7755432e-08 -2.3330225e-07 -0.0065643567 0 15687800 -0.006564357 -0.006564357 1.4518003e-08 1.7792408e-07 9.5373094e-08 -2.2974317e-07 -0.006564357 0 15687900 -0.0065643574 -0.0065643574 1.3527995e-08 1.7380768e-07 9.3045511e-08 -2.262692e-07 -0.0065643574 0 15688000 -0.0065643578 -0.0065643578 1.2559933e-08 1.6978637e-07 9.0771254e-08 -2.2287783e-07 -0.0065643578 0 15688001 -0.0065643578 -0.0065643578 1.2550362e-08 1.6974663e-07 9.0748774e-08 -2.2284432e-07 -0.0065643578 0 Loop time of 46.9984 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656424108247 -0.00656435778091 -0.0065643577846 Force two-norm initial, final = 3.13102e-05 1.91979e-06 Force max component initial, final = 2.63755e-05 3.56356e-07 Final line search alpha, max atom move = 1 3.56356e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.223 | 42.223 | 42.223 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1899 | 1.1899 | 1.1899 | 0.0 | 2.53 Output | 0.040527 | 0.040527 | 0.040527 | 0.0 | 0.09 Modify | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.09 Other | | 3.501 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15688001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15688001 -0.0065615583 -0.0065615583 0.0037142869 -0.0042044852 0.0036981434 0.011649202 -0.0065615583 0 15688004 -0.0065615605 -0.0065615605 0.0027813937 -0.0041295661 0.002889521 0.0095842263 -0.0065615605 0 Loop time of 0.024133 on 1 procs for 3 steps with 116 atoms 116.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656155833615 -0.00656156050238 -0.00656156050238 Force two-norm initial, final = 3.49872e-05 2.96108e-05 Force max component initial, final = 3.07568e-05 2.53047e-05 Final line search alpha, max atom move = 0.5 1.26523e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023792 | 0.023792 | 0.023792 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.03 Other | | 0.0002432 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15688004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15688004 -0.0065586457 -0.0065586457 0.0066383384 -0.0085782618 0.0063039465 0.02218933 -0.0065586457 0 15688100 -0.0065586938 -0.0065586938 -7.3878235e-08 -1.8011394e-05 2.0910225e-05 -3.1204655e-06 -0.0065586938 0 15688200 -0.0065587144 -0.0065587144 -4.4740511e-08 1.1577389e-05 -1.0063496e-07 -1.1610976e-05 -0.0065587144 0 15688300 -0.0065587339 -0.0065587339 2.1427152e-08 1.1293585e-05 -1.441225e-07 -1.1085181e-05 -0.0065587339 0 15688400 -0.0065587522 -0.0065587522 8.1265891e-08 1.0950083e-05 -1.1978873e-07 -1.0586497e-05 -0.0065587522 0 15688500 -0.0065587695 -0.0065587695 1.3524866e-07 1.0618576e-05 -9.7373545e-08 -1.0115457e-05 -0.0065587695 0 15688600 -0.0065587859 -0.0065587859 1.8384867e-07 1.0298779e-05 -7.6912985e-08 -9.6703196e-06 -0.0065587859 0 15688700 -0.0065588013 -0.0065588013 2.2750256e-07 9.9902289e-06 -5.8254234e-08 -9.2494669e-06 -0.0065588013 0 15688800 -0.006558816 -0.006558816 2.6661318e-07 9.6924851e-06 -4.1255726e-08 -8.8513898e-06 -0.006558816 0 15688900 -0.0065588298 -0.0065588298 3.0155215e-07 9.4051249e-06 -2.5786769e-08 -8.4746817e-06 -0.0065588298 0 15689000 -0.0065588429 -0.0065588429 3.3266234e-07 9.1277444e-06 -1.1726747e-08 -8.1180306e-06 -0.0065588429 0 15689100 -0.0065588553 -0.0065588553 3.6026003e-07 8.8599572e-06 1.0357006e-09 -7.7802128e-06 -0.0065588553 0 15689200 -0.0065588671 -0.0065588671 3.8463696e-07 8.6013934e-06 1.2603357e-08 -7.4600859e-06 -0.0065588671 0 15689300 -0.0065588782 -0.0065588782 4.0606226e-07 8.3516993e-06 2.3071161e-08 -7.1565837e-06 -0.0065588782 0 15689400 -0.0065588888 -0.0065588888 4.2478415e-07 8.1105358e-06 3.2526719e-08 -6.8687101e-06 -0.0065588888 0 15689500 -0.0065588989 -0.0065588989 4.4103152e-07 7.8775785e-06 4.1050938e-08 -6.5955349e-06 -0.0065588989 0 15689600 -0.0065589084 -0.0065589084 4.5501546e-07 7.6525165e-06 4.871852e-08 -6.3361886e-06 -0.0065589084 0 15689700 -0.0065589175 -0.0065589175 4.6693058e-07 7.4350517e-06 5.5598416e-08 -6.0898584e-06 -0.0065589175 0 15689800 -0.0065589262 -0.0065589262 4.7695634e-07 7.2248989e-06 6.1754308e-08 -5.8557841e-06 -0.0065589262 0 15689900 -0.0065589344 -0.0065589344 4.8525812e-07 7.0217841e-06 6.7244994e-08 -5.6332548e-06 -0.0065589344 0 15690000 -0.0065589422 -0.0065589422 4.9198834e-07 6.8254451e-06 7.2124728e-08 -5.4216048e-06 -0.0065589422 0 15690100 -0.0065589497 -0.0065589497 4.9728743e-07 6.6356302e-06 7.6443606e-08 -5.2202115e-06 -0.0065589497 0 15690200 -0.0065589568 -0.0065589568 5.012848e-07 6.4520978e-06 8.0247897e-08 -5.0284913e-06 -0.0065589568 0 15690300 -0.0065589635 -0.0065589635 5.0409961e-07 6.2746165e-06 8.3580284e-08 -4.845898e-06 -0.0065589635 0 15690400 -0.00655897 -0.00655897 5.0584159e-07 6.1029639e-06 8.6480165e-08 -4.6719193e-06 -0.00655897 0 15690500 -0.0065589762 -0.0065589762 5.0661175e-07 5.9369267e-06 8.8983913e-08 -4.5060754e-06 -0.0065589762 0 15690600 -0.0065589821 -0.0065589821 5.0650307e-07 5.7763001e-06 9.1125073e-08 -4.347916e-06 -0.0065589821 0 15690700 -0.0065589877 -0.0065589877 5.0560107e-07 5.6208875e-06 9.2934607e-08 -4.1970189e-06 -0.0065589877 0 15690800 -0.0065589931 -0.0065589931 5.0398443e-07 5.4705001e-06 9.4441099e-08 -4.052988e-06 -0.0065589931 0 15690900 -0.0065589983 -0.0065589983 5.0172542e-07 5.3249566e-06 9.5670866e-08 -3.9154512e-06 -0.0065589983 0 15691000 -0.0065590033 -0.0065590033 4.9889055e-07 5.1840826e-06 9.6648223e-08 -3.7840592e-06 -0.0065590033 0 15691100 -0.006559008 -0.006559008 4.9554083e-07 5.0477109e-06 9.7395571e-08 -3.6584839e-06 -0.006559008 0 15691200 -0.0065590126 -0.0065590126 4.9173235e-07 4.9156805e-06 9.7933572e-08 -3.5384171e-06 -0.0065590126 0 15691300 -0.0065590169 -0.0065590169 4.8751652e-07 4.787837e-06 9.8281254e-08 -3.4235687e-06 -0.0065590169 0 15691400 -0.0065590211 -0.0065590211 4.8294053e-07 4.6640318e-06 9.845617e-08 -3.3136664e-06 -0.0065590211 0 15691500 -0.0065590251 -0.0065590251 4.7804765e-07 4.5441219e-06 9.847447e-08 -3.2084535e-06 -0.0065590251 0 15691600 -0.006559029 -0.006559029 4.7287749e-07 4.4279702e-06 9.8351053e-08 -3.1076888e-06 -0.006559029 0 15691700 -0.0065590327 -0.0065590327 4.6746634e-07 4.3154444e-06 9.8099605e-08 -3.011145e-06 -0.0065590327 0 15691800 -0.0065590363 -0.0065590363 4.6184737e-07 4.2064177e-06 9.7732756e-08 -2.9186084e-06 -0.0065590363 0 15691900 -0.0065590398 -0.0065590398 4.5605091e-07 4.1007678e-06 9.7262097e-08 -2.8298772e-06 -0.0065590398 0 15692000 -0.0065590431 -0.0065590431 4.5010469e-07 3.9983772e-06 9.6698309e-08 -2.7447615e-06 -0.0065590431 0 15692100 -0.0065590463 -0.0065590463 4.4403398e-07 3.8991329e-06 9.6051206e-08 -2.6630822e-06 -0.0065590463 0 15692200 -0.0065590494 -0.0065590494 4.3786182e-07 3.802926e-06 9.5329799e-08 -2.5846703e-06 -0.0065590494 0 15692300 -0.0065590523 -0.0065590523 4.316092e-07 3.7096518e-06 9.4542377e-08 -2.5093666e-06 -0.0065590523 0 15692400 -0.0065590552 -0.0065590552 4.252952e-07 3.6192095e-06 9.3696538e-08 -2.4370204e-06 -0.0065590552 0 15692500 -0.006559058 -0.006559058 4.1893715e-07 3.5315021e-06 9.279926e-08 -2.36749e-06 -0.006559058 0 15692600 -0.0065590607 -0.0065590607 4.1255077e-07 3.4464363e-06 9.1856935e-08 -2.3006409e-06 -0.0065590607 0 15692700 -0.0065590632 -0.0065590632 4.0615029e-07 3.363922e-06 9.0875432e-08 -2.2363466e-06 -0.0065590632 0 15692800 -0.0065590657 -0.0065590657 3.997486e-07 3.2838728e-06 8.9860119e-08 -2.1744871e-06 -0.0065590657 0 15692900 -0.0065590682 -0.0065590682 3.9335727e-07 3.2062051e-06 8.8815898e-08 -2.1149492e-06 -0.0065590682 0 15693000 -0.0065590705 -0.0065590705 3.8698678e-07 3.1308387e-06 8.7747267e-08 -2.0576256e-06 -0.0065590705 0 15693100 -0.0065590728 -0.0065590728 3.8064651e-07 3.0576961e-06 8.6658327e-08 -2.0024149e-06 -0.0065590728 0 15693200 -0.006559075 -0.006559075 3.7434488e-07 2.986703e-06 8.555283e-08 -1.9492211e-06 -0.006559075 0 15693300 -0.0065590771 -0.0065590771 3.6808938e-07 2.9177873e-06 8.4434165e-08 -1.8979533e-06 -0.0065590771 0 15693400 -0.0065590792 -0.0065590792 3.6188669e-07 2.85088e-06 8.3305455e-08 -1.8485254e-06 -0.0065590792 0 15693500 -0.0065590812 -0.0065590812 3.5574277e-07 2.7859143e-06 8.2169531e-08 -1.8008555e-06 -0.0065590812 0 15693600 -0.0065590831 -0.0065590831 3.4966284e-07 2.722826e-06 8.1028963e-08 -1.7548664e-06 -0.0065590831 0 15693700 -0.006559085 -0.006559085 3.4365147e-07 2.661553e-06 7.988606e-08 -1.7104847e-06 -0.006559085 0 15693800 -0.0065590869 -0.0065590869 3.3771271e-07 2.6020358e-06 7.8742947e-08 -1.6676406e-06 -0.0065590869 0 15693900 -0.0065590887 -0.0065590887 3.3185001e-07 2.5442166e-06 7.7601516e-08 -1.6262681e-06 -0.0065590887 0 15694000 -0.0065590904 -0.0065590904 3.2606637e-07 2.48804e-06 7.6463491e-08 -1.5863044e-06 -0.0065590904 0 15694100 -0.0065590921 -0.0065590921 3.2036434e-07 2.4334525e-06 7.533041e-08 -1.5476899e-06 -0.0065590921 0 15694200 -0.0065590937 -0.0065590937 3.1474607e-07 2.3804024e-06 7.420368e-08 -1.5103679e-06 -0.0065590937 0 15694300 -0.0065590953 -0.0065590953 3.092133e-07 2.3288399e-06 7.3084528e-08 -1.4742845e-06 -0.0065590953 0 15694400 -0.0065590969 -0.0065590969 3.0376746e-07 2.2787169e-06 7.197407e-08 -1.4393886e-06 -0.0065590969 0 15694500 -0.0065590984 -0.0065590984 2.9840968e-07 2.2299872e-06 7.0873279e-08 -1.4056315e-06 -0.0065590984 0 15694600 -0.0065590999 -0.0065590999 2.9314079e-07 2.1826061e-06 6.9783053e-08 -1.3729668e-06 -0.0065590999 0 15694700 -0.0065591013 -0.0065591013 2.8796138e-07 2.1365304e-06 6.8704123e-08 -1.3413504e-06 -0.0065591013 0 15694800 -0.0065591027 -0.0065591027 2.828718e-07 2.0917184e-06 6.7637203e-08 -1.3107402e-06 -0.0065591027 0 15694900 -0.0065591041 -0.0065591041 2.778722e-07 2.0481301e-06 6.6582857e-08 -1.2810964e-06 -0.0065591041 0 15695000 -0.0065591054 -0.0065591054 2.7296252e-07 2.0057267e-06 6.5541601e-08 -1.2523807e-06 -0.0065591054 0 15695100 -0.0065591067 -0.0065591067 2.6814258e-07 1.9644707e-06 6.4513873e-08 -1.2245568e-06 -0.0065591067 0 15695200 -0.006559108 -0.006559108 2.6341199e-07 1.924326e-06 6.3500036e-08 -1.19759e-06 -0.006559108 0 15695300 -0.0065591092 -0.0065591092 2.5877025e-07 1.8852577e-06 6.2500392e-08 -1.1714474e-06 -0.0065591092 0 15695400 -0.0065591105 -0.0065591105 2.5421675e-07 1.8472323e-06 6.1515217e-08 -1.1460972e-06 -0.0065591105 0 15695500 -0.0065591116 -0.0065591116 2.4975074e-07 1.8102171e-06 6.0544676e-08 -1.1215095e-06 -0.0065591116 0 15695600 -0.0065591128 -0.0065591128 2.453714e-07 1.7741807e-06 5.9588948e-08 -1.0976555e-06 -0.0065591128 0 15695700 -0.0065591139 -0.0065591139 2.4107782e-07 1.739093e-06 5.8648155e-08 -1.0745076e-06 -0.0065591139 0 15695800 -0.006559115 -0.006559115 2.36869e-07 1.7049245e-06 5.7722351e-08 -1.0520398e-06 -0.006559115 0 15695900 -0.0065591161 -0.0065591161 2.327439e-07 1.6716469e-06 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-0.0065591323 0 15697800 -0.006559133 -0.006559133 1.6861264e-07 1.1772311e-06 4.225383e-08 -7.1364697e-07 -0.006559133 0 15697900 -0.0065591338 -0.0065591338 1.6589487e-07 1.1570873e-06 4.1621127e-08 -7.0102379e-07 -0.0065591338 0 15698000 -0.0065591345 -0.0065591345 1.632337e-07 1.1374169e-06 4.1000388e-08 -6.8871618e-07 -0.0065591345 0 15698004 -0.0065591345 -0.0065591345 1.6312842e-07 1.1366397e-06 4.0975804e-08 -6.8823029e-07 -0.0065591345 0 Loop time of 46.9006 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655864574071 -0.00655913449732 -0.00655913450443 Force two-norm initial, final = 6.67302e-05 2.66676e-06 Force max component initial, final = 5.85886e-05 6.07822e-07 Final line search alpha, max atom move = 1 6.07822e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.725 | 42.725 | 42.725 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88615 | 0.88615 | 0.88615 | 0.0 | 1.89 Output | 0.023885 | 0.023885 | 0.023885 | 0.0 | 0.05 Modify | 0.054125 | 0.054125 | 0.054125 | 0.0 | 0.12 Other | | 3.211 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15698004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15698004 -0.0065564091 -0.0065564091 0.0037159679 -0.0038249661 0.0030900315 0.011882838 -0.0065564091 0 15698100 -0.0065564229 -0.0065564229 7.0883447e-07 -6.345411e-06 9.0612578e-06 -5.8934337e-07 -0.0065564229 0 15698200 -0.0065564294 -0.0065564294 6.9272753e-07 7.4903498e-06 -3.4790818e-07 -5.0642591e-06 -0.0065564294 0 15698300 -0.0065564356 -0.0065564356 6.8891189e-07 7.315621e-06 -3.6448523e-07 -4.8844001e-06 -0.0065564356 0 15698400 -0.0065564416 -0.0065564416 6.8428785e-07 7.1143937e-06 -3.4957471e-07 -4.7119554e-06 -0.0065564416 0 15698500 -0.0065564473 -0.0065564473 6.7894768e-07 6.9197841e-06 -3.3537091e-07 -4.5475701e-06 -0.0065564473 0 15698600 -0.0065564527 -0.0065564527 6.7297373e-07 6.7316344e-06 -3.2191859e-07 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-0.006556609 1.4951846e-07 1.055962e-06 -3.3898811e-08 -5.7350782e-07 -0.006556609 0 15707800 -0.0065566096 -0.0065566096 1.4747957e-07 1.0410881e-06 -3.3378361e-08 -5.6527102e-07 -0.0065566096 0 15707900 -0.0065566102 -0.0065566102 1.454832e-07 1.0265296e-06 -3.2869446e-08 -5.5721055e-07 -0.0065566102 0 15708000 -0.0065566107 -0.0065566107 1.4352827e-07 1.012278e-06 -3.2371721e-08 -5.4932147e-07 -0.0065566107 0 15708004 -0.0065566107 -0.0065566107 1.4345092e-07 1.0117142e-06 -3.235204e-08 -5.4900941e-07 -0.0065566107 0 Loop time of 46.6968 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655640907409 -0.0065566107286 -0.00655661073415 Force two-norm initial, final = 3.50058e-05 2.35368e-06 Force max component initial, final = 3.13885e-05 5.7251e-07 Final line search alpha, max atom move = 1 5.7251e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.306 | 42.306 | 42.306 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.231 | 1.231 | 1.231 | 0.0 | 2.64 Output | 0.0034387 | 0.0034387 | 0.0034387 | 0.0 | 0.01 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.26 Other | | 3.034 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15708004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15708004 -0.0065544434 -0.0065544434 0.0029816967 -0.0027826115 0.002173557 0.0095541444 -0.0065544434 0 15708100 -0.0065544523 -0.0065544523 8.0001709e-07 -3.108762e-06 5.9392808e-06 -4.304676e-07 -0.0065544523 0 15708200 -0.0065544567 -0.0065544567 7.8046434e-07 6.8449415e-06 -5.0557567e-07 -3.9979728e-06 -0.0065544567 0 15708300 -0.006554461 -0.006554461 7.691706e-07 6.6819855e-06 -5.1054642e-07 -3.8639272e-06 -0.006554461 0 15708400 -0.006554465 -0.006554465 7.5762701e-07 6.5014948e-06 -4.9348189e-07 -3.7351319e-06 -0.006554465 0 15708500 -0.0065544689 -0.0065544689 7.4588985e-07 6.3268998e-06 -4.7711875e-07 -3.6121115e-06 -0.0065544689 0 15708600 -0.0065544726 -0.0065544726 7.340032e-07 6.1580466e-06 -4.6148248e-07 -3.4945545e-06 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-0.0065545837 -0.0065545837 1.6839274e-07 1.169614e-06 -7.5200011e-08 -5.8923581e-07 -0.0065545837 0 15716900 -0.0065545842 -0.0065545842 1.6601702e-07 1.1530698e-06 -7.4104146e-08 -5.8091464e-07 -0.0065545842 0 15717000 -0.0065545848 -0.0065545848 1.6369395e-07 1.1368918e-06 -7.3032857e-08 -5.7277707e-07 -0.0065545848 0 15717100 -0.0065545853 -0.0065545853 1.6142215e-07 1.1210696e-06 -7.1985413e-08 -5.6481775e-07 -0.0065545853 0 15717200 -0.0065545858 -0.0065545858 1.5920026e-07 1.1055934e-06 -7.0961129e-08 -5.5703153e-07 -0.0065545858 0 15717300 -0.0065545864 -0.0065545864 1.5702698e-07 1.0904537e-06 -6.9959323e-08 -5.4941342e-07 -0.0065545864 0 15717400 -0.0065545869 -0.0065545869 1.5490103e-07 1.075641e-06 -6.8979359e-08 -5.4195861e-07 -0.0065545869 0 15717500 -0.0065545874 -0.0065545874 1.5282114e-07 1.0611465e-06 -6.802062e-08 -5.3466248e-07 -0.0065545874 0 15717600 -0.0065545879 -0.0065545879 1.5078614e-07 1.0469614e-06 -6.7082487e-08 -5.2752051e-07 -0.0065545879 0 15717700 -0.0065545884 -0.0065545884 1.4879482e-07 1.0330773e-06 -6.6164392e-08 -5.2052841e-07 -0.0065545884 0 15717800 -0.0065545889 -0.0065545889 1.4684606e-07 1.0194859e-06 -6.5265755e-08 -5.1368196e-07 -0.0065545889 0 15717900 -0.0065545894 -0.0065545894 1.4493874e-07 1.0061794e-06 -6.438606e-08 -5.0697713e-07 -0.0065545894 0 15718000 -0.0065545899 -0.0065545899 1.4307176e-07 9.9315007e-07 -6.3524765e-08 -5.0041002e-07 -0.0065545899 0 15718004 -0.0065545899 -0.0065545899 1.429979e-07 9.9263455e-07 -6.349069e-08 -5.0015015e-07 -0.0065545899 0 Loop time of 46.7735 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655444339065 -0.00655458989493 -0.00655458989973 Force two-norm initial, final = 2.77935e-05 2.19118e-06 Force max component initial, final = 2.52435e-05 5.31302e-07 Final line search alpha, max atom move = 1 5.31302e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.517 | 41.517 | 41.517 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3247 | 1.3247 | 1.3247 | 0.0 | 2.83 Output | 0.044359 | 0.044359 | 0.044359 | 0.0 | 0.09 Modify | 0.064218 | 0.064218 | 0.064218 | 0.0 | 0.14 Other | | 3.823 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15718004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15718004 -0.0065531856 -0.0065531856 0.0019310541 -0.0023639916 0.0014988202 0.0066583335 -0.0065531856 0 15718100 -0.0065531906 -0.0065531906 7.5471407e-07 -2.036843e-06 4.6825404e-06 -3.8155522e-07 -0.0065531906 0 15718200 -0.0065531933 -0.0065531933 7.3633009e-07 5.5925141e-06 -4.8633873e-07 -2.8971851e-06 -0.0065531933 0 15718300 -0.0065531959 -0.0065531959 7.22307e-07 5.4627964e-06 -4.8903499e-07 -2.8068404e-06 -0.0065531959 0 15718370 -0.0065531976 -0.0065531976 7.1268632e-07 5.3633838e-06 -4.7887864e-07 -2.7464462e-06 -0.0065531976 0 Loop time of 1.76388 on 1 procs for 366 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655318564848 -0.00655319761721 -0.00655319761721 Force two-norm initial, final = 1.98344e-05 4.95021e-06 Force max component initial, final = 1.75959e-05 1.60729e-06 Final line search alpha, max atom move = 0.5 8.03647e-07 Iterations, force evaluations = 366 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.616 | 1.616 | 1.616 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064719 | 0.064719 | 0.064719 | 0.0 | 3.67 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.02 Other | | 0.08268 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15718370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15718370 -0.0065517897 -0.0065517897 0.0019942918 -0.00088106235 0.0013908639 0.0054730737 -0.0065517897 0 15718400 -0.0065517928 -0.0065517928 2.7903563e-05 -0.00032065064 4.3788396e-05 0.00036057293 -0.0065517928 0 15718500 -0.0065517985 -0.0065517985 9.8466202e-07 8.4426025e-06 -5.2490665e-07 -4.9637098e-06 -0.0065517985 0 15718600 -0.006551804 -0.006551804 9.712711e-07 8.7588837e-06 -9.3331101e-07 -4.9117594e-06 -0.006551804 0 15718700 -0.0065518092 -0.0065518092 9.5739532e-07 8.5162247e-06 -9.0378847e-07 -4.7402502e-06 -0.0065518092 0 15718800 -0.0065518141 -0.0065518141 9.4316746e-07 8.2804236e-06 -8.7418985e-07 -4.5767313e-06 -0.0065518141 0 15718900 -0.0065518189 -0.0065518189 9.2865475e-07 8.0525901e-06 -8.458652e-07 -4.4207606e-06 -0.0065518189 0 15719000 -0.0065518234 -0.0065518234 9.1391709e-07 7.8324276e-06 -8.1875252e-07 -4.2719238e-06 -0.0065518234 0 15719100 -0.0065518277 -0.0065518277 8.9900877e-07 7.619648e-06 -7.9278957e-07 -4.1298321e-06 -0.0065518277 0 15719200 -0.0065518319 -0.0065518319 8.8397882e-07 7.4139751e-06 -7.6791778e-07 -3.9941209e-06 -0.0065518319 0 15719300 -0.0065518359 -0.0065518359 8.6887151e-07 7.215144e-06 -7.4408202e-07 -3.8644475e-06 -0.0065518359 0 15719400 -0.0065518397 -0.0065518397 8.537267e-07 7.0229007e-06 -7.2123034e-07 -3.7404902e-06 -0.0065518397 0 15719500 -0.0065518433 -0.0065518433 8.3858026e-07 6.8370013e-06 -6.993138e-07 -3.6219467e-06 -0.0065518433 0 15719600 -0.0065518469 -0.0065518469 8.2346433e-07 6.657212e-06 -6.7828627e-07 -3.5085328e-06 -0.0065518469 0 15719700 -0.0065518502 -0.0065518502 8.0840768e-07 6.4833083e-06 -6.5810425e-07 -3.399981e-06 -0.0065518502 0 15719800 -0.0065518535 -0.0065518535 7.9343602e-07 6.3150749e-06 -6.3872669e-07 -3.2960401e-06 -0.0065518535 0 15719900 -0.0065518566 -0.0065518566 7.7857218e-07 6.1523048e-06 -6.2011483e-07 -3.1964734e-06 -0.0065518566 0 15720000 -0.0065518596 -0.0065518596 7.6383641e-07 5.9947994e-06 -6.0223211e-07 -3.101058e-06 -0.0065518596 0 15720100 -0.0065518625 -0.0065518625 7.4924659e-07 5.842368e-06 -5.8504399e-07 -3.0095843e-06 -0.0065518625 0 15720200 -0.0065518653 -0.0065518653 7.3481847e-07 5.6948276e-06 -5.6851777e-07 -2.9218544e-06 -0.0065518653 0 15720300 -0.006551868 -0.006551868 7.2056573e-07 5.5520019e-06 -5.5262263e-07 -2.8376821e-06 -0.006551868 0 15720400 -0.0065518706 -0.0065518706 7.0650034e-07 5.4137221e-06 -5.3732933e-07 -2.7568918e-06 -0.0065518706 0 15720500 -0.0065518731 -0.0065518731 6.9263257e-07 5.2798256e-06 -5.2261026e-07 -2.6793176e-06 -0.0065518731 0 15720600 -0.0065518756 -0.0065518756 6.7897122e-07 5.1501562e-06 -5.0843928e-07 -2.6048033e-06 -0.0065518756 0 15720700 -0.0065518779 -0.0065518779 6.6552371e-07 5.0245639e-06 -4.947916e-07 -2.5332012e-06 -0.0065518779 0 15720800 -0.0065518802 -0.0065518802 6.522962e-07 4.9029044e-06 -4.8164378e-07 -2.4643721e-06 -0.0065518802 0 15720900 -0.0065518824 -0.0065518824 6.3929377e-07 4.785039e-06 -4.6897359e-07 -2.3981841e-06 -0.0065518824 0 15721000 -0.0065518846 -0.0065518846 6.2652044e-07 4.6708342e-06 -4.5675994e-07 -2.3345129e-06 -0.0065518846 0 15721100 -0.0065518867 -0.0065518867 6.1397933e-07 4.5601617e-06 -4.4498284e-07 -2.2732409e-06 -0.0065518867 0 15721200 -0.0065518887 -0.0065518887 6.0167271e-07 4.4528982e-06 -4.3362333e-07 -2.2142567e-06 -0.0065518887 0 15721300 -0.0065518906 -0.0065518906 5.8960209e-07 4.3489249e-06 -4.2266338e-07 -2.1574552e-06 -0.0065518906 0 15721400 -0.0065518925 -0.0065518925 5.7776832e-07 4.2481275e-06 -4.1208592e-07 -2.1027366e-06 -0.0065518925 0 15721500 -0.0065518944 -0.0065518944 5.6617161e-07 4.1503962e-06 -4.0187469e-07 -2.0500067e-06 -0.0065518944 0 15721600 -0.0065518962 -0.0065518962 5.5481163e-07 4.0556253e-06 -3.9201426e-07 -1.9991761e-06 -0.0065518962 0 15721700 -0.0065518979 -0.0065518979 5.4368759e-07 3.9637128e-06 -3.8248996e-07 -1.9501601e-06 -0.0065518979 0 15721800 -0.0065518997 -0.0065518997 5.3279821e-07 3.8745608e-06 -3.7328781e-07 -1.9028784e-06 -0.0065518997 0 15721900 -0.0065519013 -0.0065519013 5.2214185e-07 3.788075e-06 -3.6439455e-07 -1.8572549e-06 -0.0065519013 0 15722000 -0.0065519029 -0.0065519029 5.1171651e-07 3.7041645e-06 -3.5579754e-07 -1.8132175e-06 -0.0065519029 0 15722100 -0.0065519045 -0.0065519045 5.0151989e-07 3.6227419e-06 -3.4748474e-07 -1.7706975e-06 -0.0065519045 0 15722200 -0.0065519061 -0.0065519061 4.9154943e-07 3.543723e-06 -3.394447e-07 -1.72963e-06 -0.0065519061 0 15722300 -0.0065519076 -0.0065519076 4.8180231e-07 3.4670265e-06 -3.3166649e-07 -1.6899531e-06 -0.0065519076 0 15722400 -0.006551909 -0.006551909 4.7227552e-07 3.3925744e-06 -3.2413971e-07 -1.6516082e-06 -0.006551909 0 15722500 -0.0065519105 -0.0065519105 4.6296588e-07 3.3202914e-06 -3.1685443e-07 -1.6145394e-06 -0.0065519105 0 15722600 -0.0065519119 -0.0065519119 4.5387004e-07 3.250105e-06 -3.0980118e-07 -1.5786937e-06 -0.0065519119 0 15722700 -0.0065519133 -0.0065519133 4.4498452e-07 3.1819452e-06 -3.0297095e-07 -1.5440207e-06 -0.0065519133 0 15722800 -0.0065519146 -0.0065519146 4.3630576e-07 3.1157448e-06 -2.963551e-07 -1.5104724e-06 -0.0065519146 0 15722900 -0.0065519159 -0.0065519159 4.278301e-07 3.0514387e-06 -2.8994541e-07 -1.478003e-06 -0.0065519159 0 15723000 -0.0065519172 -0.0065519172 4.1955379e-07 2.9889645e-06 -2.8373401e-07 -1.4465691e-06 -0.0065519172 0 15723100 -0.0065519185 -0.0065519185 4.1147306e-07 2.9282619e-06 -2.7771339e-07 -1.4161293e-06 -0.0065519185 0 15723200 -0.0065519197 -0.0065519197 4.0358407e-07 2.8692726e-06 -2.7187638e-07 -1.386644e-06 -0.0065519197 0 15723300 -0.0065519209 -0.0065519209 3.9588296e-07 2.8119407e-06 -2.6621611e-07 -1.3580757e-06 -0.0065519209 0 15723400 -0.0065519221 -0.0065519221 3.8836586e-07 2.756212e-06 -2.6072602e-07 -1.3303884e-06 -0.0065519221 0 15723500 -0.0065519233 -0.0065519233 3.8102889e-07 2.7020345e-06 -2.5539985e-07 -1.303548e-06 -0.0065519233 0 15723600 -0.0065519244 -0.0065519244 3.738682e-07 2.6493579e-06 -2.5023156e-07 -1.2775218e-06 -0.0065519244 0 15723700 -0.0065519255 -0.0065519255 3.6687991e-07 2.5981337e-06 -2.4521541e-07 -1.2522786e-06 -0.0065519255 0 15723800 -0.0065519266 -0.0065519266 3.6006017e-07 2.5483151e-06 -2.4034591e-07 -1.2277887e-06 -0.0065519266 0 15723900 -0.0065519277 -0.0065519277 3.5340518e-07 2.499857e-06 -2.3561777e-07 -1.2040237e-06 -0.0065519277 0 15724000 -0.0065519288 -0.0065519288 3.4691114e-07 2.4527158e-06 -2.3102596e-07 -1.1809564e-06 -0.0065519288 0 15724100 -0.0065519298 -0.0065519298 3.4057435e-07 2.4068495e-06 -2.265656e-07 -1.1585608e-06 -0.0065519298 0 15724200 -0.0065519308 -0.0065519308 3.3439107e-07 2.3622176e-06 -2.2223208e-07 -1.1368123e-06 -0.0065519308 0 15724300 -0.0065519318 -0.0065519318 3.2835765e-07 2.3187809e-06 -2.1802095e-07 -1.115687e-06 -0.0065519318 0 15724400 -0.0065519328 -0.0065519328 3.2247051e-07 2.2765018e-06 -2.1392792e-07 -1.0951623e-06 -0.0065519328 0 15724500 -0.0065519338 -0.0065519338 3.1672608e-07 2.2353436e-06 -2.0994891e-07 -1.0752165e-06 -0.0065519338 0 15724600 -0.0065519348 -0.0065519348 3.1112086e-07 2.1952713e-06 -2.0607999e-07 -1.0558287e-06 -0.0065519348 0 15724700 -0.0065519357 -0.0065519357 3.0565142e-07 2.1562508e-06 -2.0231739e-07 -1.0369792e-06 -0.0065519357 0 15724800 -0.0065519366 -0.0065519366 3.003144e-07 2.1182494e-06 -1.9865748e-07 -1.0186487e-06 -0.0065519366 0 15724900 -0.0065519375 -0.0065519375 2.9510646e-07 2.0812353e-06 -1.9509679e-07 -1.0008192e-06 -0.0065519375 0 15725000 -0.0065519384 -0.0065519384 2.9002436e-07 2.045178e-06 -1.9163198e-07 -9.8347299e-07 -0.0065519384 0 15725100 -0.0065519393 -0.0065519393 2.850649e-07 2.010048e-06 -1.8825983e-07 -9.6659342e-07 -0.0065519393 0 15725200 -0.0065519402 -0.0065519402 2.8022497e-07 1.9758166e-06 -1.8497726e-07 -9.5016439e-07 -0.0065519402 0 15725300 -0.006551941 -0.006551941 2.755015e-07 1.9424562e-06 -1.817813e-07 -9.3417046e-07 -0.006551941 0 15725400 -0.0065519419 -0.0065519419 2.7089148e-07 1.9099404e-06 -1.7866912e-07 -9.1859684e-07 -0.0065519419 0 15725500 -0.0065519427 -0.0065519427 2.6639199e-07 1.8782433e-06 -1.7563796e-07 -9.0342933e-07 -0.0065519427 0 15725600 -0.0065519436 -0.0065519436 2.6200019e-07 1.84734e-06 -1.7268517e-07 -8.886543e-07 -0.0065519436 0 15725700 -0.0065519444 -0.0065519444 2.5771324e-07 1.8172066e-06 -1.6980823e-07 -8.7425866e-07 -0.0065519444 0 15725800 -0.0065519452 -0.0065519452 2.5352842e-07 1.7878198e-06 -1.670047e-07 -8.6022984e-07 -0.0065519452 0 15725900 -0.0065519459 -0.0065519459 2.4944305e-07 1.7591571e-06 -1.6427222e-07 -8.4655578e-07 -0.0065519459 0 15726000 -0.0065519467 -0.0065519467 2.4545452e-07 1.7311969e-06 -1.6160854e-07 -8.3322486e-07 -0.0065519467 0 15726100 -0.0065519475 -0.0065519475 2.4156029e-07 1.7039183e-06 -1.5901146e-07 -8.2022593e-07 -0.0065519475 0 15726200 -0.0065519482 -0.0065519482 2.3775787e-07 1.6773008e-06 -1.5647889e-07 -8.0754827e-07 -0.0065519482 0 15726300 -0.006551949 -0.006551949 2.3404485e-07 1.6513249e-06 -1.540088e-07 -7.9518157e-07 -0.006551949 0 15726400 -0.0065519497 -0.0065519497 2.3041885e-07 1.6259717e-06 -1.5159926e-07 -7.831159e-07 -0.0065519497 0 15726500 -0.0065519505 -0.0065519505 2.2687756e-07 1.6012228e-06 -1.4924838e-07 -7.7134175e-07 -0.0065519505 0 15726600 -0.0065519512 -0.0065519512 2.2341875e-07 1.5770605e-06 -1.4695434e-07 -7.5984993e-07 -0.0065519512 0 15726700 -0.0065519519 -0.0065519519 2.2004023e-07 1.5534677e-06 -1.4471542e-07 -7.4863158e-07 -0.0065519519 0 15726800 -0.0065519526 -0.0065519526 2.1673985e-07 1.5304277e-06 -1.4252992e-07 -7.3767822e-07 -0.0065519526 0 15726900 -0.0065519533 -0.0065519533 2.1351556e-07 1.5079245e-06 -1.4039621e-07 -7.2698164e-07 -0.0065519533 0 15727000 -0.006551954 -0.006551954 2.1036533e-07 1.4859427e-06 -1.3831273e-07 -7.1653395e-07 -0.006551954 0 15727100 -0.0065519546 -0.0065519546 2.0728717e-07 1.4644671e-06 -1.3627798e-07 -7.0632757e-07 -0.0065519546 0 15727200 -0.0065519553 -0.0065519553 2.0427919e-07 1.4434832e-06 -1.342905e-07 -6.9635513e-07 -0.0065519553 0 15727300 -0.006551956 -0.006551956 2.0133952e-07 1.422977e-06 -1.3234887e-07 -6.8660959e-07 -0.006551956 0 15727400 -0.0065519566 -0.0065519566 1.9846634e-07 1.4029349e-06 -1.3045174e-07 -6.7708417e-07 -0.0065519566 0 15727500 -0.0065519572 -0.0065519572 1.9565787e-07 1.3833437e-06 -1.2859781e-07 -6.6777228e-07 -0.0065519572 0 15727600 -0.0065519579 -0.0065519579 1.9291241e-07 1.3641906e-06 -1.2678579e-07 -6.586676e-07 -0.0065519579 0 15727700 -0.0065519585 -0.0065519585 1.9022828e-07 1.3454633e-06 -1.2501448e-07 -6.4976402e-07 -0.0065519585 0 15727800 -0.0065519591 -0.0065519591 1.8760387e-07 1.3271499e-06 -1.2328268e-07 -6.4105565e-07 -0.0065519591 0 15727900 -0.0065519597 -0.0065519597 1.8503757e-07 1.3092388e-06 -1.2158926e-07 -6.3253681e-07 -0.0065519597 0 15728000 -0.0065519603 -0.0065519603 1.8252786e-07 1.2917187e-06 -1.1993312e-07 -6.24202e-07 -0.0065519603 0 15728100 -0.0065519609 -0.0065519609 1.8007323e-07 1.2745788e-06 -1.1831318e-07 -6.1604596e-07 -0.0065519609 0 15728200 -0.0065519615 -0.0065519615 1.7767225e-07 1.2578087e-06 -1.1672842e-07 -6.0806354e-07 -0.0065519615 0 15728300 -0.0065519621 -0.0065519621 1.7532347e-07 1.2413981e-06 -1.1517786e-07 -6.0024982e-07 -0.0065519621 0 15728370 -0.0065519625 -0.0065519625 1.7370967e-07 1.2301193e-06 -1.1411228e-07 -5.9487802e-07 -0.0065519625 0 Loop time of 46.7809 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655178970321 -0.00655196252191 -0.00655196252769 Force two-norm initial, final = 1.69748e-05 2.40353e-06 Force max component initial, final = 1.44653e-05 5.8697e-07 Final line search alpha, max atom move = 1 5.8697e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.096 | 42.096 | 42.096 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0777 | 1.0777 | 1.0777 | 0.0 | 2.30 Output | 0.01975 | 0.01975 | 0.01975 | 0.0 | 0.04 Modify | 0.051801 | 0.051801 | 0.051801 | 0.0 | 0.11 Other | | 3.536 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15728370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15728370 -0.0065515701 -0.0065515701 0.00055672851 -0.00056192989 0.00039187708 0.0018402383 -0.0065515701 0 15728400 -0.0065515705 -0.0065515705 7.9314136e-06 -0.00013155501 2.3934619e-05 0.00013141463 -0.0065515705 0 15728500 -0.0065515714 -0.0065515714 3.8073437e-07 2.3099347e-06 -5.2205964e-08 -1.1155257e-06 -0.0065515714 0 15728600 -0.0065515723 -0.0065515723 3.7302433e-07 2.4949594e-06 -2.3864767e-07 -1.1372387e-06 -0.0065515723 0 15728700 -0.0065515732 -0.0065515732 3.6543057e-07 2.4434429e-06 -2.3408684e-07 -1.1130643e-06 -0.0065515732 0 15728800 -0.0065515741 -0.0065515741 3.5802831e-07 2.3928338e-06 -2.2907808e-07 -1.0896708e-06 -0.0065515741 0 15728900 -0.0065515749 -0.0065515749 3.5081378e-07 2.3436884e-06 -2.2422288e-07 -1.0670242e-06 -0.0065515749 0 15729000 -0.0065515757 -0.0065515757 3.4378268e-07 2.2959598e-06 -2.1951719e-07 -1.0450946e-06 -0.0065515757 0 15729100 -0.0065515765 -0.0065515765 3.3693078e-07 2.2496015e-06 -2.1495546e-07 -1.0238537e-06 -0.0065515765 0 15729200 -0.0065515773 -0.0065515773 3.3025384e-07 2.2045682e-06 -2.1053236e-07 -1.0032744e-06 -0.0065515773 0 15729300 -0.0065515781 -0.0065515781 3.2374767e-07 2.1608167e-06 -2.0624278e-07 -9.8333093e-07 -0.0065515781 0 15729400 -0.0065515788 -0.0065515788 3.1740814e-07 2.1183049e-06 -2.0208184e-07 -9.6399867e-07 -0.0065515788 0 15729500 -0.0065515796 -0.0065515796 3.1123116e-07 2.0769925e-06 -1.9804488e-07 -9.4525411e-07 -0.0065515796 0 15729600 -0.0065515803 -0.0065515803 3.0521268e-07 2.0368403e-06 -1.9412741e-07 -9.2707483e-07 -0.0065515803 0 15729700 -0.0065515811 -0.0065515811 2.9934876e-07 1.9978108e-06 -1.9032514e-07 -9.0943937e-07 -0.0065515811 0 15729800 -0.0065515818 -0.0065515818 2.9363545e-07 1.9598676e-06 -1.8663395e-07 -8.9232727e-07 -0.0065515818 0 15729900 -0.0065515825 -0.0065515825 2.8806893e-07 1.9229756e-06 -1.8304988e-07 -8.7571896e-07 -0.0065515825 0 15730000 -0.0065515832 -0.0065515832 2.8264541e-07 1.8871011e-06 -1.7956917e-07 -8.5959573e-07 -0.0065515832 0 15730100 -0.0065515838 -0.0065515838 2.7736116e-07 1.8522113e-06 -1.7618818e-07 -8.4393969e-07 -0.0065515838 0 15730200 -0.0065515845 -0.0065515845 2.7221255e-07 1.8182748e-06 -1.7290341e-07 -8.2873372e-07 -0.0065515845 0 15730300 -0.0065515852 -0.0065515852 2.6719602e-07 1.785261e-06 -1.6971154e-07 -8.1396144e-07 -0.0065515852 0 15730400 -0.0065515858 -0.0065515858 2.6230806e-07 1.7531407e-06 -1.6660934e-07 -7.9960718e-07 -0.0065515858 0 15730500 -0.0065515865 -0.0065515865 2.5754526e-07 1.7218854e-06 -1.6359374e-07 -7.8565593e-07 -0.0065515865 0 15730600 -0.0065515871 -0.0065515871 2.5290425e-07 1.6914678e-06 -1.6066177e-07 -7.720933e-07 -0.0065515871 0 15730700 -0.0065515877 -0.0065515877 2.4838178e-07 1.6618614e-06 -1.5781057e-07 -7.5890553e-07 -0.0065515877 0 15730800 -0.0065515883 -0.0065515883 2.4397462e-07 1.6330407e-06 -1.5503744e-07 -7.4607942e-07 -0.0065515883 0 15730900 -0.006551589 -0.006551589 2.3967966e-07 1.604981e-06 -1.5233972e-07 -7.3360231e-07 -0.006551589 0 15731000 -0.0065515896 -0.0065515896 2.3549385e-07 1.5776585e-06 -1.4971489e-07 -7.2146206e-07 -0.0065515896 0 15731100 -0.0065515902 -0.0065515902 2.3141419e-07 1.5510502e-06 -1.4716053e-07 -7.0964707e-07 -0.0065515902 0 15731200 -0.0065515907 -0.0065515907 2.2743779e-07 1.5251338e-06 -1.4467429e-07 -6.9814614e-07 -0.0065515907 0 15731300 -0.0065515913 -0.0065515913 2.235618e-07 1.4998879e-06 -1.4225393e-07 -6.8694857e-07 -0.0065515913 0 15731400 -0.0065515919 -0.0065515919 2.1978346e-07 1.4752917e-06 -1.3989729e-07 -6.7604409e-07 -0.0065515919 0 15731500 -0.0065515924 -0.0065515924 2.1610006e-07 1.4513253e-06 -1.3760228e-07 -6.6542282e-07 -0.0065515924 0 15731600 -0.006551593 -0.006551593 2.1250899e-07 1.4279691e-06 -1.353669e-07 -6.5507527e-07 -0.006551593 0 15731700 -0.0065515936 -0.0065515936 2.0900769e-07 1.4052046e-06 -1.3318922e-07 -6.4499234e-07 -0.0065515936 0 15731800 -0.0065515941 -0.0065515941 2.0559365e-07 1.3830136e-06 -1.3106737e-07 -6.3516528e-07 -0.0065515941 0 15731900 -0.0065515946 -0.0065515946 2.0226446e-07 1.3613786e-06 -1.2899959e-07 -6.2558568e-07 -0.0065515946 0 15732000 -0.0065515952 -0.0065515952 1.9901775e-07 1.3402828e-06 -1.2698413e-07 -6.1624547e-07 -0.0065515952 0 15732100 -0.0065515957 -0.0065515957 1.9585122e-07 1.3197099e-06 -1.2501934e-07 -6.0713685e-07 -0.0065515957 0 15732200 -0.0065515962 -0.0065515962 1.9276264e-07 1.2996439e-06 -1.2310361e-07 -5.9825236e-07 -0.0065515962 0 15732300 -0.0065515967 -0.0065515967 1.8974983e-07 1.2800697e-06 -1.2123541e-07 -5.8958481e-07 -0.0065515967 0 15732400 -0.0065515972 -0.0065515972 1.8681068e-07 1.2609726e-06 -1.1941324e-07 -5.8112727e-07 -0.0065515972 0 15732500 -0.0065515977 -0.0065515977 1.8394312e-07 1.2423381e-06 -1.1763569e-07 -5.7287309e-07 -0.0065515977 0 15732600 -0.0065515982 -0.0065515982 1.8114516e-07 1.2241527e-06 -1.1590135e-07 -5.6481585e-07 -0.0065515982 0 15732700 -0.0065515987 -0.0065515987 1.7841484e-07 1.2064028e-06 -1.142089e-07 -5.5694938e-07 -0.0065515987 0 15732800 -0.0065515992 -0.0065515992 1.7575028e-07 1.1890756e-06 -1.1255706e-07 -5.4926775e-07 -0.0065515992 0 15732900 -0.0065515997 -0.0065515997 1.7314965e-07 1.1721587e-06 -1.1094457e-07 -5.4176521e-07 -0.0065515997 0 15733000 -0.0065516002 -0.0065516002 1.7061115e-07 1.15564e-06 -1.0937025e-07 -5.3443627e-07 -0.0065516002 0 15733100 -0.0065516006 -0.0065516006 1.6813306e-07 1.1395077e-06 -1.0783294e-07 -5.2727558e-07 -0.0065516006 0 15733200 -0.0065516011 -0.0065516011 1.6571367e-07 1.1237506e-06 -1.0633152e-07 -5.2027806e-07 -0.0065516011 0 15733300 -0.0065516016 -0.0065516016 1.6335137e-07 1.1083578e-06 -1.0486492e-07 -5.1343875e-07 -0.0065516016 0 15733400 -0.006551602 -0.006551602 1.6104455e-07 1.0933186e-06 -1.0343211e-07 -5.0675288e-07 -0.006551602 0 15733500 -0.0065516025 -0.0065516025 1.5879168e-07 1.0786229e-06 -1.0203205e-07 -5.0021586e-07 -0.0065516025 0 15733600 -0.0065516029 -0.0065516029 1.5659124e-07 1.0642608e-06 -1.0066381e-07 -4.9382328e-07 -0.0065516029 0 15733700 -0.0065516034 -0.0065516034 1.5444178e-07 1.0502226e-06 -9.932643e-08 -4.8757084e-07 -0.0065516034 0 15733800 -0.0065516038 -0.0065516038 1.5234191e-07 1.0364992e-06 -9.8019019e-08 -4.8145443e-07 -0.0065516038 0 15733900 -0.0065516042 -0.0065516042 1.5029022e-07 1.0230814e-06 -9.6740702e-08 -4.7547008e-07 -0.0065516042 0 15734000 -0.0065516047 -0.0065516047 1.4828539e-07 1.0099607e-06 -9.5490623e-08 -4.6961393e-07 -0.0065516047 0 15734100 -0.0065516051 -0.0065516051 1.4632613e-07 9.9712865e-07 -9.4267977e-08 -4.6388227e-07 -0.0065516051 0 15734200 -0.0065516055 -0.0065516055 1.4441119e-07 9.8457707e-07 -9.3071962e-08 -4.5827153e-07 -0.0065516055 0 15734300 -0.0065516059 -0.0065516059 1.4253932e-07 9.7229806e-07 -9.1901839e-08 -4.5277826e-07 -0.0065516059 0 15734400 -0.0065516063 -0.0065516063 1.4070936e-07 9.6028404e-07 -9.0756847e-08 -4.473991e-07 -0.0065516063 0 15734500 -0.0065516067 -0.0065516067 1.3892015e-07 9.4852757e-07 -8.9636288e-08 -4.4213084e-07 -0.0065516067 0 15734600 -0.0065516071 -0.0065516071 1.3717058e-07 9.3702154e-07 -8.8539464e-08 -4.3697033e-07 -0.0065516071 0 15734700 -0.0065516076 -0.0065516076 1.3545956e-07 9.2575898e-07 -8.7465707e-08 -4.3191459e-07 -0.0065516076 0 15734800 -0.006551608 -0.006551608 1.3378604e-07 9.1473318e-07 -8.6414381e-08 -4.2696069e-07 -0.006551608 0 15734900 -0.0065516083 -0.0065516083 1.32149e-07 9.0393765e-07 -8.5384841e-08 -4.2210582e-07 -0.0065516083 0 15735000 -0.0065516087 -0.0065516087 1.3054744e-07 8.9336608e-07 -8.4376523e-08 -4.1734725e-07 -0.0065516087 0 15735100 -0.0065516091 -0.0065516091 1.289804e-07 8.8301236e-07 -8.3388807e-08 -4.1268234e-07 -0.0065516091 0 15735200 -0.0065516095 -0.0065516095 1.2744696e-07 8.7287057e-07 -8.2421136e-08 -4.0810856e-07 -0.0065516095 0 15735300 -0.0065516099 -0.0065516099 1.2594619e-07 8.6293499e-07 -8.1472968e-08 -4.0362345e-07 -0.0065516099 0 15735400 -0.0065516103 -0.0065516103 1.2447724e-07 8.5320006e-07 -8.0543765e-08 -3.9922459e-07 -0.0065516103 0 15735500 -0.0065516106 -0.0065516106 1.2303923e-07 8.4366041e-07 -7.9633018e-08 -3.9490971e-07 -0.0065516106 0 15735600 -0.006551611 -0.006551611 1.2163134e-07 8.3431081e-07 -7.8740228e-08 -3.9067656e-07 -0.006551611 0 15735700 -0.0065516114 -0.0065516114 1.2025276e-07 8.2514619e-07 -7.7864931e-08 -3.8652298e-07 -0.0065516114 0 15735800 -0.0065516117 -0.0065516117 1.1890272e-07 8.1616167e-07 -7.7006636e-08 -3.8244688e-07 -0.0065516117 0 15735900 -0.0065516121 -0.0065516121 1.1758045e-07 8.0735248e-07 -7.6164908e-08 -3.7844623e-07 -0.0065516121 0 15736000 -0.0065516125 -0.0065516125 1.1628522e-07 7.9871404e-07 -7.5339295e-08 -3.7451908e-07 -0.0065516125 0 15736100 -0.0065516128 -0.0065516128 1.1501632e-07 7.9024187e-07 -7.4529396e-08 -3.7066352e-07 -0.0065516128 0 15736200 -0.0065516132 -0.0065516132 1.1377304e-07 7.8193161e-07 -7.3734773e-08 -3.668777e-07 -0.0065516132 0 15736300 -0.0065516135 -0.0065516135 1.1255473e-07 7.737791e-07 -7.2955048e-08 -3.6315985e-07 -0.0065516135 0 15736400 -0.0065516139 -0.0065516139 1.1136072e-07 7.6578024e-07 -7.2189833e-08 -3.5950825e-07 -0.0065516139 0 15736500 -0.0065516142 -0.0065516142 1.1019037e-07 7.5793108e-07 -7.1438756e-08 -3.5592122e-07 -0.0065516142 0 15736600 -0.0065516145 -0.0065516145 1.0904308e-07 7.502278e-07 -7.0701444e-08 -3.5239713e-07 -0.0065516145 0 15736700 -0.0065516149 -0.0065516149 1.0791824e-07 7.4266668e-07 -6.9977543e-08 -3.4893441e-07 -0.0065516149 0 15736800 -0.0065516152 -0.0065516152 1.0681528e-07 7.3524409e-07 -6.9266734e-08 -3.4553153e-07 -0.0065516152 0 15736900 -0.0065516156 -0.0065516156 1.0573363e-07 7.2795658e-07 -6.8568661e-08 -3.4218701e-07 -0.0065516156 0 15737000 -0.0065516159 -0.0065516159 1.0467274e-07 7.2080069e-07 -6.7883032e-08 -3.3889945e-07 -0.0065516159 0 15737100 -0.0065516162 -0.0065516162 1.0363208e-07 7.1377316e-07 -6.7209509e-08 -3.3566741e-07 -0.0065516162 0 15737200 -0.0065516165 -0.0065516165 1.0261114e-07 7.0687079e-07 -6.65478e-08 -3.3248957e-07 -0.0065516165 0 15737300 -0.0065516169 -0.0065516169 1.016094e-07 7.0009046e-07 -6.5897628e-08 -3.2936462e-07 -0.0065516169 0 15737400 -0.0065516172 -0.0065516172 1.006264e-07 6.9342917e-07 -6.5258691e-08 -3.2629129e-07 -0.0065516172 0 15737500 -0.0065516175 -0.0065516175 9.9661645e-08 6.8688399e-07 -6.4630725e-08 -3.2326834e-07 -0.0065516175 0 15737600 -0.0065516178 -0.0065516178 9.871469e-08 6.8045209e-07 -6.4013446e-08 -3.2029457e-07 -0.0065516178 0 15737700 -0.0065516181 -0.0065516181 9.7785082e-08 6.7413069e-07 -6.3406609e-08 -3.1736884e-07 -0.0065516181 0 15737800 -0.0065516184 -0.0065516184 9.6872384e-08 6.6791712e-07 -6.2809966e-08 -3.1449001e-07 -0.0065516184 0 15737900 -0.0065516187 -0.0065516187 9.5976181e-08 6.6180879e-07 -6.2223262e-08 -3.1165699e-07 -0.0065516187 0 15738000 -0.006551619 -0.006551619 9.5096068e-08 6.5580318e-07 -6.1646269e-08 -3.088687e-07 -0.006551619 0 15738100 -0.0065516193 -0.0065516193 9.4231631e-08 6.4989779e-07 -6.1078754e-08 -3.0612414e-07 -0.0065516193 0 15738200 -0.0065516196 -0.0065516196 9.3382504e-08 6.4409029e-07 -6.0520487e-08 -3.0342229e-07 -0.0065516196 0 15738300 -0.0065516199 -0.0065516199 9.2548306e-08 6.3837836e-07 -5.9971253e-08 -3.0076219e-07 -0.0065516199 0 15738370 -0.0065516201 -0.0065516201 9.1973056e-08 6.3443564e-07 -5.9592051e-08 -2.9892442e-07 -0.0065516201 0 Loop time of 46.6241 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655157010297 -0.00655162012722 -0.00655162013016 Force two-norm initial, final = 6.01514e-06 1.71381e-06 Force max component initial, final = 4.86451e-06 3.76795e-07 Final line search alpha, max atom move = 1 3.76795e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.053 | 42.053 | 42.053 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1177 | 1.1177 | 1.1177 | 0.0 | 2.40 Output | 0.003468 | 0.003468 | 0.003468 | 0.0 | 0.01 Modify | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.24 Other | | 3.337 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15738370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15738370 -0.0065518297 -0.0065518297 -0.00029174628 0.00019027668 -0.00017474369 -0.00089077182 -0.0065518297 0 15738400 -0.0065518298 -0.0065518298 -3.9605826e-06 5.5383368e-05 -4.6623725e-06 -6.2602743e-05 -0.0065518298 0 15738500 -0.00655183 -0.00655183 -6.8880657e-09 1.8804006e-07 -8.2280914e-08 -1.2642334e-07 -0.00655183 0 15738600 -0.0065518303 -0.0065518303 -4.96099e-09 1.0476031e-07 -1.3694768e-08 -1.0594851e-07 -0.0065518303 0 15738700 -0.0065518306 -0.0065518306 -3.0816098e-09 1.1314092e-07 -1.4138178e-08 -1.0824757e-07 -0.0065518306 0 15738800 -0.0065518308 -0.0065518308 -1.2735426e-09 1.2140625e-07 -1.4780907e-08 -1.1044597e-07 -0.0065518308 0 15738900 -0.0065518311 -0.0065518311 4.6563145e-10 1.2933983e-07 -1.5397686e-08 -1.1254525e-07 -0.0065518311 0 15739000 -0.0065518313 -0.0065518313 2.1384398e-09 1.369527e-07 -1.5988739e-08 -1.1454864e-07 -0.0065518313 0 15739100 -0.0065518316 -0.0065518316 3.747306e-09 1.442561e-07 -1.6554927e-08 -1.1645925e-07 -0.0065518316 0 15739200 -0.0065518318 -0.0065518318 5.2945632e-09 1.5126087e-07 -1.7097096e-08 -1.1828009e-07 -0.0065518318 0 15739300 -0.006551832 -0.006551832 6.7824509e-09 1.5797753e-07 -1.7616052e-08 -1.2001412e-07 -0.006551832 0 15739400 -0.0065518323 -0.0065518323 8.2131231e-09 1.6441616e-07 -1.8112585e-08 -1.2166421e-07 -0.0065518323 0 15739500 -0.0065518325 -0.0065518325 9.5886531e-09 1.7058654e-07 -1.8587458e-08 -1.2323312e-07 -0.0065518325 0 15739600 -0.0065518328 -0.0065518328 1.0911034e-08 1.7649809e-07 -1.90414e-08 -1.2472359e-07 -0.0065518328 0 15739700 -0.006551833 -0.006551833 1.2182198e-08 1.8215993e-07 -1.9475133e-08 -1.261382e-07 -0.006551833 0 15739800 -0.0065518332 -0.0065518332 1.3403974e-08 1.8758081e-07 -1.9889346e-08 -1.2747955e-07 -0.0065518332 0 15739900 -0.0065518335 -0.0065518335 1.4578152e-08 1.9276924e-07 -2.028471e-08 -1.2875008e-07 -0.0065518335 0 15740000 -0.0065518337 -0.0065518337 1.5706435e-08 1.977334e-07 -2.0661875e-08 -1.2995222e-07 -0.0065518337 0 15740100 -0.0065518339 -0.0065518339 1.6790467e-08 2.0248118e-07 -2.1021477e-08 -1.310883e-07 -0.0065518339 0 15740200 -0.0065518341 -0.0065518341 1.7831842e-08 2.0702021e-07 -2.1364101e-08 -1.3216059e-07 -0.0065518341 0 15740300 -0.0065518344 -0.0065518344 1.8832082e-08 2.1135786e-07 -2.1690351e-08 -1.3317126e-07 -0.0065518344 0 15740400 -0.0065518346 -0.0065518346 1.9792655e-08 2.1550123e-07 -2.2000797e-08 -1.3412247e-07 -0.0065518346 0 15740500 -0.0065518348 -0.0065518348 2.0714966e-08 2.1945718e-07 -2.229599e-08 -1.3501629e-07 -0.0065518348 0 15740600 -0.006551835 -0.006551835 2.1600397e-08 2.2323235e-07 -2.2576454e-08 -1.358547e-07 -0.006551835 0 15740700 -0.0065518352 -0.0065518352 2.245025e-08 2.2683312e-07 -2.2842712e-08 -1.3663966e-07 -0.0065518352 0 15740800 -0.0065518355 -0.0065518355 2.3265801e-08 2.3026569e-07 -2.3095257e-08 -1.3737303e-07 -0.0065518355 0 15740900 -0.0065518357 -0.0065518357 2.4048241e-08 2.3353597e-07 -2.3334589e-08 -1.3805666e-07 -0.0065518357 0 15741000 -0.0065518359 -0.0065518359 2.4798778e-08 2.3664977e-07 -2.3561137e-08 -1.386923e-07 -0.0065518359 0 15741100 -0.0065518361 -0.0065518361 2.5518519e-08 2.3961262e-07 -2.3775391e-08 -1.3928167e-07 -0.0065518361 0 15741200 -0.0065518363 -0.0065518363 2.6208564e-08 2.4242987e-07 -2.3977771e-08 -1.398264e-07 -0.0065518363 0 15741300 -0.0065518365 -0.0065518365 2.6869959e-08 2.4510671e-07 -2.4168697e-08 -1.4032813e-07 -0.0065518365 0 15741400 -0.0065518367 -0.0065518367 2.7503724e-08 2.4764815e-07 -2.434857e-08 -1.4078841e-07 -0.0065518367 0 15741500 -0.0065518369 -0.0065518369 2.8110826e-08 2.5005899e-07 -2.4517806e-08 -1.412087e-07 -0.0065518369 0 15741600 -0.0065518371 -0.0065518371 2.8692202e-08 2.5234391e-07 -2.4676778e-08 -1.4159052e-07 -0.0065518371 0 15741700 -0.0065518373 -0.0065518373 2.9248779e-08 2.545074e-07 -2.4825832e-08 -1.4193524e-07 -0.0065518373 0 15741800 -0.0065518375 -0.0065518375 2.9781417e-08 2.5655382e-07 -2.4965364e-08 -1.4224421e-07 -0.0065518375 0 15741900 -0.0065518377 -0.0065518377 3.0290962e-08 2.5848734e-07 -2.5095673e-08 -1.4251878e-07 -0.0065518377 0 15742000 -0.0065518379 -0.0065518379 3.0778223e-08 2.6031201e-07 -2.5217137e-08 -1.427602e-07 -0.0065518379 0 15742100 -0.0065518381 -0.0065518381 3.1243996e-08 2.6203176e-07 -2.5330043e-08 -1.4296973e-07 -0.0065518381 0 15742200 -0.0065518383 -0.0065518383 3.1689024e-08 2.6365033e-07 -2.5434719e-08 -1.4314854e-07 -0.0065518383 0 15742300 -0.0065518385 -0.0065518385 3.2114042e-08 2.651714e-07 -2.5531464e-08 -1.4329781e-07 -0.0065518385 0 15742400 -0.0065518387 -0.0065518387 3.2519761e-08 2.6659846e-07 -2.562056e-08 -1.4341862e-07 -0.0065518387 0 15742500 -0.0065518389 -0.0065518389 3.2906847e-08 2.6793492e-07 -2.5702303e-08 -1.4351208e-07 -0.0065518389 0 15742600 -0.0065518391 -0.0065518391 3.3275963e-08 2.6918406e-07 -2.5776948e-08 -1.4357922e-07 -0.0065518391 0 15742700 -0.0065518393 -0.0065518393 3.3627741e-08 2.7034904e-07 -2.5844765e-08 -1.4362105e-07 -0.0065518393 0 15742800 -0.0065518395 -0.0065518395 3.3962794e-08 2.7143291e-07 -2.5905998e-08 -1.4363854e-07 -0.0065518395 0 15742900 -0.0065518397 -0.0065518397 3.4281693e-08 2.7243864e-07 -2.5960912e-08 -1.4363265e-07 -0.0065518397 0 15743000 -0.0065518398 -0.0065518398 3.4585027e-08 2.7336907e-07 -2.6009718e-08 -1.4360427e-07 -0.0065518398 0 15743100 -0.00655184 -0.00655184 3.4873327e-08 2.7422695e-07 -2.6052665e-08 -1.435543e-07 -0.00655184 0 15743200 -0.0065518402 -0.0065518402 3.5147124e-08 2.7501493e-07 -2.6089971e-08 -1.4348358e-07 -0.0065518402 0 15743300 -0.0065518404 -0.0065518404 3.540694e-08 2.7573558e-07 -2.6121831e-08 -1.4339293e-07 -0.0065518404 0 15743400 -0.0065518406 -0.0065518406 3.5653261e-08 2.7639139e-07 -2.6148464e-08 -1.4328315e-07 -0.0065518406 0 15743500 -0.0065518408 -0.0065518408 3.5886561e-08 2.7698475e-07 -2.6170063e-08 -1.4315501e-07 -0.0065518408 0 15743600 -0.0065518409 -0.0065518409 3.6107292e-08 2.7751795e-07 -2.6186835e-08 -1.4300924e-07 -0.0065518409 0 15743700 -0.0065518411 -0.0065518411 3.6315902e-08 2.7799323e-07 -2.6198947e-08 -1.4284657e-07 -0.0065518411 0 15743800 -0.0065518413 -0.0065518413 3.6512828e-08 2.7841274e-07 -2.6206585e-08 -1.4266767e-07 -0.0065518413 0 15743900 -0.0065518415 -0.0065518415 3.6698469e-08 2.7877857e-07 -2.6209927e-08 -1.4247324e-07 -0.0065518415 0 15744000 -0.0065518416 -0.0065518416 3.6873222e-08 2.790927e-07 -2.6209136e-08 -1.422639e-07 -0.0065518416 0 15744100 -0.0065518418 -0.0065518418 3.7037489e-08 2.7935711e-07 -2.6204367e-08 -1.4204028e-07 -0.0065518418 0 15744200 -0.006551842 -0.006551842 3.7191625e-08 2.7957363e-07 -2.619578e-08 -1.4180297e-07 -0.006551842 0 15744300 -0.0065518421 -0.0065518421 3.7335981e-08 2.7974407e-07 -2.6183536e-08 -1.4155259e-07 -0.0065518421 0 15744400 -0.0065518423 -0.0065518423 3.7470926e-08 2.798702e-07 -2.6167759e-08 -1.4128966e-07 -0.0065518423 0 15744500 -0.0065518425 -0.0065518425 3.7596781e-08 2.7995368e-07 -2.6148606e-08 -1.4101473e-07 -0.0065518425 0 15744600 -0.0065518427 -0.0065518427 3.7713866e-08 2.7999616e-07 -2.6126206e-08 -1.4072836e-07 -0.0065518427 0 15744700 -0.0065518428 -0.0065518428 3.7822496e-08 2.7999917e-07 -2.610069e-08 -1.40431e-07 -0.0065518428 0 15744800 -0.006551843 -0.006551843 3.7922977e-08 2.7996428e-07 -2.6072189e-08 -1.4012316e-07 -0.006551843 0 15744900 -0.0065518431 -0.0065518431 3.8015589e-08 2.7989291e-07 -2.6040821e-08 -1.3980532e-07 -0.0065518431 0 15745000 -0.0065518433 -0.0065518433 3.8100626e-08 2.7978648e-07 -2.6006697e-08 -1.3947791e-07 -0.0065518433 0 15745100 -0.0065518435 -0.0065518435 3.8178346e-08 2.7964636e-07 -2.5969939e-08 -1.3914139e-07 -0.0065518435 0 15745200 -0.0065518436 -0.0065518436 3.8249017e-08 2.7947388e-07 -2.5930654e-08 -1.3879617e-07 -0.0065518436 0 15745300 -0.0065518438 -0.0065518438 3.831289e-08 2.7927028e-07 -2.5888952e-08 -1.3844266e-07 -0.0065518438 0 15745400 -0.006551844 -0.006551844 3.8370214e-08 2.7903682e-07 -2.5844919e-08 -1.3808126e-07 -0.006551844 0 15745500 -0.0065518441 -0.0065518441 3.8421214e-08 2.7877467e-07 -2.5798678e-08 -1.3771235e-07 -0.0065518441 0 15745600 -0.0065518443 -0.0065518443 3.8466129e-08 2.7848498e-07 -2.5750309e-08 -1.3733628e-07 -0.0065518443 0 15745700 -0.0065518444 -0.0065518444 3.8505172e-08 2.7816883e-07 -2.5699897e-08 -1.3695341e-07 -0.0065518444 0 15745800 -0.0065518446 -0.0065518446 3.8538557e-08 2.7782732e-07 -2.5647554e-08 -1.365641e-07 -0.0065518446 0 15745900 -0.0065518447 -0.0065518447 3.8566486e-08 2.7746146e-07 -2.5593347e-08 -1.3616866e-07 -0.0065518447 0 15746000 -0.0065518449 -0.0065518449 3.8589167e-08 2.7707226e-07 -2.5537358e-08 -1.357674e-07 -0.0065518449 0 15746100 -0.006551845 -0.006551845 3.8606782e-08 2.7666065e-07 -2.5479669e-08 -1.3536064e-07 -0.006551845 0 15746200 -0.0065518452 -0.0065518452 3.861952e-08 2.7622759e-07 -2.5420361e-08 -1.3494867e-07 -0.0065518452 0 15746300 -0.0065518453 -0.0065518453 3.8627562e-08 2.7577396e-07 -2.5359511e-08 -1.3453176e-07 -0.0065518453 0 15746400 -0.0065518455 -0.0065518455 3.8631077e-08 2.7530062e-07 -2.5297182e-08 -1.3411021e-07 -0.0065518455 0 15746500 -0.0065518456 -0.0065518456 3.8630229e-08 2.748084e-07 -2.5233446e-08 -1.3368427e-07 -0.0065518456 0 15746600 -0.0065518458 -0.0065518458 3.862519e-08 2.7429812e-07 -2.5168373e-08 -1.3325418e-07 -0.0065518458 0 15746700 -0.0065518459 -0.0065518459 3.8616105e-08 2.7377054e-07 -2.5102018e-08 -1.3282021e-07 -0.0065518459 0 15746800 -0.0065518461 -0.0065518461 3.860312e-08 2.7322641e-07 -2.5034456e-08 -1.3238259e-07 -0.0065518461 0 15746900 -0.0065518462 -0.0065518462 3.8586397e-08 2.7266647e-07 -2.4965734e-08 -1.3194155e-07 -0.0065518462 0 15747000 -0.0065518464 -0.0065518464 3.8566064e-08 2.7209139e-07 -2.4895922e-08 -1.3149728e-07 -0.0065518464 0 15747100 -0.0065518465 -0.0065518465 3.8542266e-08 2.7150188e-07 -2.4825058e-08 -1.3105003e-07 -0.0065518465 0 15747200 -0.0065518467 -0.0065518467 3.8515123e-08 2.7089856e-07 -2.4753203e-08 -1.3059998e-07 -0.0065518467 0 15747300 -0.0065518468 -0.0065518468 3.8484762e-08 2.7028207e-07 -2.468044e-08 -1.3014734e-07 -0.0065518468 0 15747400 -0.0065518469 -0.0065518469 3.845131e-08 2.69653e-07 -2.4606774e-08 -1.296923e-07 -0.0065518469 0 15747500 -0.0065518471 -0.0065518471 3.8414895e-08 2.6901197e-07 -2.4532267e-08 -1.2923502e-07 -0.0065518471 0 15747600 -0.0065518472 -0.0065518472 3.8375612e-08 2.683595e-07 -2.445697e-08 -1.2877569e-07 -0.0065518472 0 15747700 -0.0065518474 -0.0065518474 3.8333589e-08 2.6769617e-07 -2.4380926e-08 -1.2831448e-07 -0.0065518474 0 15747800 -0.0065518475 -0.0065518475 3.8288913e-08 2.6702248e-07 -2.4304184e-08 -1.2785156e-07 -0.0065518475 0 15747900 -0.0065518476 -0.0065518476 3.8241711e-08 2.6633896e-07 -2.4226767e-08 -1.2738706e-07 -0.0065518476 0 15748000 -0.0065518478 -0.0065518478 3.8192066e-08 2.6564607e-07 -2.4148732e-08 -1.2692114e-07 -0.0065518478 0 15748100 -0.0065518479 -0.0065518479 3.8140074e-08 2.6494432e-07 -2.4070119e-08 -1.2645398e-07 -0.0065518479 0 15748200 -0.006551848 -0.006551848 3.8085836e-08 2.6423413e-07 -2.3990949e-08 -1.2598567e-07 -0.006551848 0 15748300 -0.0065518482 -0.0065518482 3.8029438e-08 2.6351596e-07 -2.3911279e-08 -1.2551637e-07 -0.0065518482 0 15748370 -0.0065518483 -0.0065518483 3.7988718e-08 2.6300871e-07 -2.3855218e-08 -1.2518734e-07 -0.0065518483 0 Loop time of 46.5101 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655182966787 -0.0065518482653 -0.00655184826663 Force two-norm initial, final = 2.9388e-06 1.15236e-06 Force max component initial, final = 2.35479e-06 2.41109e-07 Final line search alpha, max atom move = 1 2.41109e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.639 | 41.639 | 41.639 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1993 | 1.1993 | 1.1993 | 0.0 | 2.58 Output | 0.0034521 | 0.0034521 | 0.0034521 | 0.0 | 0.01 Modify | 0.011068 | 0.011068 | 0.011068 | 0.0 | 0.02 Other | | 3.657 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15748370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15748370 -0.0065526301 -0.0065526301 -0.0011019094 0.00090685116 -0.00071596778 -0.0034966116 -0.0065526301 0 15748400 -0.0065526308 -0.0065526308 -1.5344166e-05 0.00023498706 -3.2002552e-05 -0.00024901701 -0.0065526308 0 15748500 -0.0065526312 -0.0065526312 -4.1316071e-07 -1.4681546e-06 -1.904269e-07 4.1909936e-07 -0.0065526312 0 15748600 -0.0065526316 -0.0065526316 -4.0009717e-07 -1.8238014e-06 1.2544717e-07 4.9806269e-07 -0.0065526316 0 15748700 -0.0065526319 -0.0065526319 -3.8733369e-07 -1.7703712e-06 1.2294925e-07 4.8542084e-07 -0.0065526319 0 15748800 -0.0065526323 -0.0065526323 -3.7501879e-07 -1.7175521e-06 1.1950915e-07 4.7298654e-07 -0.0065526323 0 15748900 -0.0065526326 -0.0065526326 -3.6313531e-07 -1.6663268e-06 1.1615135e-07 4.607695e-07 -0.0065526326 0 15749000 -0.0065526329 -0.0065526329 -3.5166594e-07 -1.6166483e-06 1.1287744e-07 4.4877301e-07 -0.0065526329 0 15749100 -0.0065526332 -0.0065526332 -3.4059419e-07 -1.5684682e-06 1.0968599e-07 4.3699967e-07 -0.0065526332 0 15749200 -0.0065526335 -0.0065526335 -3.2990431e-07 -1.5217399e-06 1.0657556e-07 4.2545143e-07 -0.0065526335 0 15749300 -0.0065526338 -0.0065526338 -3.1958128e-07 -1.476418e-06 1.0354463e-07 4.1412954e-07 -0.0065526338 0 15749400 -0.0065526341 -0.0065526341 -3.0961077e-07 -1.4324587e-06 1.005917e-07 4.0303471e-07 -0.0065526341 0 15749500 -0.0065526343 -0.0065526343 -2.9997907e-07 -1.3898195e-06 9.7715224e-08 3.921671e-07 -0.0065526343 0 15749600 -0.0065526346 -0.0065526346 -2.9067308e-07 -1.3484594e-06 9.4913682e-08 3.8152642e-07 -0.0065526346 0 15749700 -0.0065526348 -0.0065526348 -2.816803e-07 -1.3083384e-06 9.2185515e-08 3.7111196e-07 -0.0065526348 0 15749800 -0.006552635 -0.006552635 -2.7298879e-07 -1.2694181e-06 8.9529163e-08 3.6092256e-07 -0.006552635 0 15749900 -0.0065526353 -0.0065526353 -2.6458707e-07 -1.2316611e-06 8.6943092e-08 3.509568e-07 -0.0065526353 0 15750000 -0.0065526355 -0.0065526355 -2.5646424e-07 -1.1950313e-06 8.4425745e-08 3.4121289e-07 -0.0065526355 0 15750100 -0.0065526357 -0.0065526357 -2.4860982e-07 -1.1594938e-06 8.1975572e-08 3.3168878e-07 -0.0065526357 0 15750200 -0.0065526359 -0.0065526359 -2.4101379e-07 -1.1250146e-06 7.9591052e-08 3.2238217e-07 -0.0065526359 0 15750300 -0.006552636 -0.006552636 -2.3366657e-07 -1.0915609e-06 7.7270664e-08 3.1329055e-07 -0.006552636 0 15750400 -0.0065526362 -0.0065526362 -2.2655896e-07 -1.059101e-06 7.50129e-08 3.0441123e-07 -0.0065526362 0 15750500 -0.0065526364 -0.0065526364 -2.1968218e-07 -1.0276041e-06 7.2816274e-08 2.9574132e-07 -0.0065526364 0 15750600 -0.0065526366 -0.0065526366 -2.1302777e-07 -9.9704045e-07 7.0679308e-08 2.8727782e-07 -0.0065526366 0 15750700 -0.0065526367 -0.0065526367 -2.0658767e-07 -9.6738116e-07 6.8600556e-08 2.7901758e-07 -0.0065526367 0 15750800 -0.0065526369 -0.0065526369 -2.0035414e-07 -9.3859833e-07 6.6578572e-08 2.7095735e-07 -0.0065526369 0 15750900 -0.006552637 -0.006552637 -1.9431974e-07 -9.1066493e-07 6.4611949e-08 2.6309377e-07 -0.006552637 0 15751000 -0.0065526372 -0.0065526372 -1.8847733e-07 -8.8355475e-07 6.2699295e-08 2.5542345e-07 -0.0065526372 0 15751100 -0.0065526373 -0.0065526373 -1.828201e-07 -8.5724246e-07 6.0839249e-08 2.4794292e-07 -0.0065526373 0 15751200 -0.0065526374 -0.0065526374 -1.7734146e-07 -8.3170351e-07 5.9030465e-08 2.4064865e-07 -0.0065526374 0 15751300 -0.0065526376 -0.0065526376 -1.7203513e-07 -8.0691409e-07 5.7271619e-08 2.3353708e-07 -0.0065526376 0 15751400 -0.0065526377 -0.0065526377 -1.6689506e-07 -7.8285121e-07 5.5561412e-08 2.2660462e-07 -0.0065526377 0 15751500 -0.0065526378 -0.0065526378 -1.6191542e-07 -7.5949255e-07 5.3898587e-08 2.1984771e-07 -0.0065526378 0 15751600 -0.006552638 -0.006552638 -1.5709065e-07 -7.3681653e-07 5.2281883e-08 2.132627e-07 -0.006552638 0 15751700 -0.0065526381 -0.0065526381 -1.5241537e-07 -7.1480223e-07 5.0710095e-08 2.0684601e-07 -0.0065526381 0 15751800 -0.0065526382 -0.0065526382 -1.4788446e-07 -6.9342944e-07 4.9182011e-08 2.0059406e-07 -0.0065526382 0 15751900 -0.0065526383 -0.0065526383 -1.4349292e-07 -6.7267849e-07 4.7696486e-08 1.9450324e-07 -0.0065526383 0 15752000 -0.0065526384 -0.0065526384 -1.3923601e-07 -6.5253042e-07 4.6252363e-08 1.8857002e-07 -0.0065526384 0 15752100 -0.0065526385 -0.0065526385 -1.3510915e-07 -6.3296685e-07 4.4848528e-08 1.8279086e-07 -0.0065526385 0 15752200 -0.0065526386 -0.0065526386 -1.3110794e-07 -6.1396996e-07 4.3483878e-08 1.7716227e-07 -0.0065526386 0 15752300 -0.0065526387 -0.0065526387 -1.2722812e-07 -5.9552249e-07 4.215737e-08 1.7168076e-07 -0.0065526387 0 15752400 -0.0065526388 -0.0065526388 -1.2346562e-07 -5.7760773e-07 4.0867926e-08 1.6634293e-07 -0.0065526388 0 15752500 -0.0065526389 -0.0065526389 -1.198165e-07 -5.602095e-07 3.9614579e-08 1.6114541e-07 -0.0065526389 0 15752600 -0.006552639 -0.006552639 -1.16277e-07 -5.4331213e-07 3.8396293e-08 1.5608483e-07 -0.006552639 0 15752700 -0.0065526391 -0.0065526391 -1.1284348e-07 -5.2690047e-07 3.7212111e-08 1.5115791e-07 -0.0065526391 0 15752800 -0.0065526392 -0.0065526392 -1.0951241e-07 -5.1095977e-07 3.6061103e-08 1.4636143e-07 -0.0065526392 0 15752900 -0.0065526393 -0.0065526393 -1.0628043e-07 -4.9547581e-07 3.4942336e-08 1.4169217e-07 -0.0065526393 0 15753000 -0.0065526394 -0.0065526394 -1.0314429e-07 -4.804348e-07 3.385491e-08 1.3714703e-07 -0.0065526394 0 15753100 -0.0065526395 -0.0065526395 -1.0010084e-07 -4.6582337e-07 3.2797963e-08 1.327229e-07 -0.0065526395 0 15753200 -0.0065526395 -0.0065526395 -9.7147065e-08 -4.5162858e-07 3.1770627e-08 1.2841676e-07 -0.0065526395 0 15753300 -0.0065526396 -0.0065526396 -9.4280058e-08 -4.378379e-07 3.0772091e-08 1.2422564e-07 -0.0065526396 0 15753400 -0.0065526397 -0.0065526397 -9.1496997e-08 -4.2443917e-07 2.9801532e-08 1.2014665e-07 -0.0065526397 0 15753500 -0.0065526398 -0.0065526398 -8.8795195e-08 -4.1142065e-07 2.8858158e-08 1.1617691e-07 -0.0065526398 0 15753600 -0.0065526399 -0.0065526399 -8.617202e-08 -3.9877091e-07 2.7941234e-08 1.1231362e-07 -0.0065526399 0 15753700 -0.0065526399 -0.0065526399 -8.3624971e-08 -3.8647894e-07 2.7049973e-08 1.0855406e-07 -0.0065526399 0 15753800 -0.00655264 -0.00655264 -8.1151603e-08 -3.7453402e-07 2.6183681e-08 1.0489552e-07 -0.00655264 0 15753900 -0.0065526401 -0.0065526401 -7.8749588e-08 -3.6292581e-07 2.5341634e-08 1.0133541e-07 -0.0065526401 0 15754000 -0.0065526402 -0.0065526402 -7.6416658e-08 -3.5164425e-07 2.4523147e-08 9.7871129e-08 -0.0065526402 0 15754100 -0.0065526402 -0.0065526402 -7.4150623e-08 -3.4067962e-07 2.3727548e-08 9.4500205e-08 -0.0065526402 0 15754200 -0.0065526403 -0.0065526403 -7.1949381e-08 -3.3002251e-07 2.2954215e-08 9.1220156e-08 -0.0065526403 0 15754300 -0.0065526404 -0.0065526404 -6.981089e-08 -3.1966376e-07 2.2202496e-08 8.8028598e-08 -0.0065526404 0 15754400 -0.0065526404 -0.0065526404 -6.7733212e-08 -3.0959457e-07 2.1471762e-08 8.492317e-08 -0.0065526404 0 15754500 -0.0065526405 -0.0065526405 -6.5714415e-08 -2.9980631e-07 2.0761441e-08 8.1901624e-08 -0.0065526405 0 15754600 -0.0065526406 -0.0065526406 -6.3752693e-08 -2.9029072e-07 2.0070937e-08 7.8961702e-08 -0.0065526406 0 15754700 -0.0065526406 -0.0065526406 -6.1846262e-08 -2.8103972e-07 1.939969e-08 7.6101241e-08 -0.0065526406 0 15754800 -0.0065526407 -0.0065526407 -5.9993417e-08 -2.7204551e-07 1.8747158e-08 7.3318099e-08 -0.0065526407 0 15754900 -0.0065526408 -0.0065526408 -5.8192519e-08 -2.6330056e-07 1.8112792e-08 7.061021e-08 -0.0065526408 0 15755000 -0.0065526408 -0.0065526408 -5.6441955e-08 -2.5479751e-07 1.7496085e-08 6.7975565e-08 -0.0065526408 0 15755100 -0.0065526409 -0.0065526409 -5.4740187e-08 -2.4652928e-07 1.6896541e-08 6.5412179e-08 -0.0065526409 0 15755200 -0.006552641 -0.006552641 -5.3085733e-08 -2.38489e-07 1.6313652e-08 6.2918152e-08 -0.006552641 0 15755300 -0.006552641 -0.006552641 -5.1477136e-08 -2.3066997e-07 1.574697e-08 6.0491592e-08 -0.006552641 0 15755400 -0.0065526411 -0.0065526411 -4.9913021e-08 -2.2306575e-07 1.5196004e-08 5.8130684e-08 -0.0065526411 0 15755500 -0.0065526411 -0.0065526411 -4.8392034e-08 -2.1567007e-07 1.466032e-08 5.5833647e-08 -0.0065526411 0 15755600 -0.0065526412 -0.0065526412 -4.6912873e-08 -2.0847685e-07 1.4139481e-08 5.3598755e-08 -0.0065526412 0 15755700 -0.0065526413 -0.0065526413 -4.5474289e-08 -2.0148023e-07 1.3633064e-08 5.1424301e-08 -0.0065526413 0 15755800 -0.0065526413 -0.0065526413 -4.4075048e-08 -1.9467448e-07 1.3140654e-08 4.9308683e-08 -0.0065526413 0 15755900 -0.0065526414 -0.0065526414 -4.271398e-08 -1.8805408e-07 1.2661865e-08 4.7250271e-08 -0.0065526414 0 15756000 -0.0065526414 -0.0065526414 -4.1389947e-08 -1.8161365e-07 1.2196297e-08 4.5247516e-08 -0.0065526414 0 15756100 -0.0065526415 -0.0065526415 -4.0101844e-08 -1.7534803e-07 1.1743573e-08 4.3298923e-08 -0.0065526415 0 15756200 -0.0065526415 -0.0065526415 -3.8848608e-08 -1.6925214e-07 1.1303333e-08 4.1402988e-08 -0.0065526415 0 15756300 -0.0065526416 -0.0065526416 -3.7629206e-08 -1.6332113e-07 1.0875224e-08 3.955829e-08 -0.0065526416 0 15756400 -0.0065526417 -0.0065526417 -3.6442638e-08 -1.5755025e-07 1.0458901e-08 3.776343e-08 -0.0065526417 0 15756500 -0.0065526417 -0.0065526417 -3.5287943e-08 -1.519349e-07 1.0054018e-08 3.6017052e-08 -0.0065526417 0 15756600 -0.0065526418 -0.0065526418 -3.416418e-08 -1.4647062e-07 9.6602672e-09 3.4317817e-08 -0.0065526418 0 15756700 -0.0065526418 -0.0065526418 -3.3070435e-08 -1.4115311e-07 9.2773242e-09 3.2664483e-08 -0.0065526418 0 15756800 -0.0065526419 -0.0065526419 -3.2005845e-08 -1.3597818e-07 8.9048884e-09 3.1055754e-08 -0.0065526419 0 15756900 -0.0065526419 -0.0065526419 -3.0969559e-08 -1.3094177e-07 8.5426564e-09 2.9490436e-08 -0.0065526419 0 15757000 -0.006552642 -0.006552642 -2.9960759e-08 -1.2603994e-07 8.1903388e-09 2.7967323e-08 -0.006552642 0 15757100 -0.006552642 -0.006552642 -2.8978643e-08 -1.2126887e-07 7.8476565e-09 2.6485289e-08 -0.006552642 0 15757200 -0.0065526421 -0.0065526421 -2.8022437e-08 -1.1662486e-07 7.5143401e-09 2.5043207e-08 -0.0065526421 0 15757300 -0.0065526421 -0.0065526421 -2.7091408e-08 -1.1210431e-07 7.1901267e-09 2.3639962e-08 -0.0065526421 0 15757400 -0.0065526422 -0.0065526422 -2.6184817e-08 -1.0770375e-07 6.874756e-09 2.2274545e-08 -0.0065526422 0 15757500 -0.0065526422 -0.0065526422 -2.5301972e-08 -1.0341979e-07 6.5679797e-09 2.0945893e-08 -0.0065526422 0 15757600 -0.0065526423 -0.0065526423 -2.4442193e-08 -9.9249155e-08 6.2695618e-09 1.9653013e-08 -0.0065526423 0 15757700 -0.0065526423 -0.0065526423 -2.3604828e-08 -9.5188668e-08 5.9792584e-09 1.8394927e-08 -0.0065526423 0 15757800 -0.0065526424 -0.0065526424 -2.2789235e-08 -9.1235248e-08 5.6968493e-09 1.7170695e-08 -0.0065526424 0 15757900 -0.0065526424 -0.0065526424 -2.1994787e-08 -8.7385873e-08 5.4221184e-09 1.5979394e-08 -0.0065526424 0 15758000 -0.0065526425 -0.0065526425 -2.1220908e-08 -8.3637686e-08 5.1548292e-09 1.4820132e-08 -0.0065526425 0 15758100 -0.0065526425 -0.0065526425 -2.0467007e-08 -7.9987851e-08 4.8947919e-09 1.3692039e-08 -0.0065526425 0 15758200 -0.0065526426 -0.0065526426 -1.9732521e-08 -7.6433629e-08 4.6418e-09 1.2594267e-08 -0.0065526426 0 15758300 -0.0065526426 -0.0065526426 -1.9016903e-08 -7.2972366e-08 4.3956617e-09 1.1525994e-08 -0.0065526426 0 15758370 -0.0065526426 -0.0065526426 -1.8526919e-08 -7.0603425e-08 4.2273336e-09 1.0795333e-08 -0.0065526426 0 Loop time of 46.7755 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655263008562 -0.00655264263585 -0.00655264263631 Force two-norm initial, final = 9.95056e-06 6.79903e-07 Force max component initial, final = 9.24328e-06 1.34813e-07 Final line search alpha, max atom move = 1 1.34813e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.148 | 42.148 | 42.148 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.905 | 0.905 | 0.905 | 0.0 | 1.93 Output | 0.019758 | 0.019758 | 0.019758 | 0.0 | 0.04 Modify | 0.03182 | 0.03182 | 0.03182 | 0.0 | 0.07 Other | | 3.671 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15758370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15758370 -0.0065540726 -0.0065540726 -0.0020231804 0.0015189399 -0.0016119631 -0.005976518 -0.0065540726 0 15758400 -0.0065540747 -0.0065540747 -2.8140387e-05 0.00042522342 -9.4827516e-05 -0.00041481706 -0.0065540747 0 15758500 -0.0065540758 -0.0065540758 -8.3787364e-07 -2.6794715e-06 -4.8184663e-07 6.4769727e-07 -0.0065540758 0 15758600 -0.006554077 -0.006554077 -8.1268193e-07 -3.3833426e-06 1.5646896e-07 7.8882784e-07 -0.006554077 0 15758700 -0.006554078 -0.006554078 -7.880322e-07 -3.296769e-06 1.5528919e-07 7.7738321e-07 -0.006554078 0 15758800 -0.006554079 -0.006554079 -7.6428464e-07 -3.2106918e-06 1.5211597e-07 7.6572186e-07 -0.006554079 0 15758900 -0.0065540799 -0.0065540799 -7.4140197e-07 -3.1270645e-06 1.4896922e-07 7.5388938e-07 -0.0065540799 0 15759000 -0.0065540808 -0.0065540808 -7.1934703e-07 -3.0458202e-06 1.4585756e-07 7.4192155e-07 -0.0065540808 0 15759100 -0.0065540817 -0.0065540817 -6.980845e-07 -2.9668883e-06 1.4278347e-07 7.2985131e-07 -0.0065540817 0 15759200 -0.0065540825 -0.0065540825 -6.7758081e-07 -2.8902003e-06 1.3974912e-07 7.1770873e-07 -0.0065540825 0 15759300 -0.0065540833 -0.0065540833 -6.5780403e-07 -2.8156898e-06 1.3675639e-07 7.055213e-07 -0.0065540833 0 15759400 -0.006554084 -0.006554084 -6.3872378e-07 -2.7432923e-06 1.3380691e-07 6.9331409e-07 -0.006554084 0 15759500 -0.0065540847 -0.0065540847 -6.2031117e-07 -2.6729454e-06 1.3090209e-07 6.8110985e-07 -0.0065540847 0 15759600 -0.0065540854 -0.0065540854 -6.0253867e-07 -2.6045884e-06 1.2804309e-07 6.6892933e-07 -0.0065540854 0 15759700 -0.006554086 -0.006554086 -5.853801e-07 -2.5381625e-06 1.252309e-07 6.5679127e-07 -0.006554086 0 15759800 -0.0065540866 -0.0065540866 -5.688105e-07 -2.4736105e-06 1.2246633e-07 6.4471265e-07 -0.0065540866 0 15759900 -0.0065540872 -0.0065540872 -5.528061e-07 -2.4108771e-06 1.1975001e-07 6.3270883e-07 -0.0065540872 0 15760000 -0.0065540877 -0.0065540877 -5.3734424e-07 -2.3499087e-06 1.1708242e-07 6.2079355e-07 -0.0065540877 0 15760100 -0.0065540882 -0.0065540882 -5.2240331e-07 -2.290653e-06 1.1446391e-07 6.0897921e-07 -0.0065540882 0 15760200 -0.0065540887 -0.0065540887 -5.0796271e-07 -2.2330597e-06 1.1189471e-07 5.9727683e-07 -0.0065540887 0 15760300 -0.0065540892 -0.0065540892 -4.9400277e-07 -2.1770795e-06 1.093749e-07 5.8569631e-07 -0.0065540892 0 15760400 -0.0065540897 -0.0065540897 -4.8050474e-07 -2.122665e-06 1.069045e-07 5.7424632e-07 -0.0065540897 0 15760500 -0.0065540901 -0.0065540901 -4.6745069e-07 -2.0697701e-06 1.0448342e-07 5.629346e-07 -0.0065540901 0 15760600 -0.0065540905 -0.0065540905 -4.5482352e-07 -2.0183499e-06 1.0211147e-07 5.5176787e-07 -0.0065540905 0 15760700 -0.0065540909 -0.0065540909 -4.4260689e-07 -1.9683611e-06 9.9788415e-08 5.40752e-07 -0.0065540909 0 15760800 -0.0065540913 -0.0065540913 -4.3078519e-07 -1.9197615e-06 9.7513912e-08 5.2989205e-07 -0.0065540913 0 15760900 -0.0065540916 -0.0065540916 -4.1934348e-07 -1.8725104e-06 9.5287579e-08 5.1919235e-07 -0.0065540916 0 15761000 -0.006554092 -0.006554092 -4.0826751e-07 -1.826568e-06 9.3108977e-08 5.0865652e-07 -0.006554092 0 15761100 -0.0065540923 -0.0065540923 -3.9754361e-07 -1.781896e-06 9.0977621e-08 4.9828759e-07 -0.0065540923 0 15761200 -0.0065540926 -0.0065540926 -3.8715872e-07 -1.7384571e-06 8.8892966e-08 4.8808797e-07 -0.0065540926 0 15761300 -0.0065540929 -0.0065540929 -3.7710034e-07 -1.6962151e-06 8.6854446e-08 4.780596e-07 -0.0065540929 0 15761400 -0.0065540932 -0.0065540932 -3.6735651e-07 -1.6551349e-06 8.4861456e-08 4.682039e-07 -0.0065540932 0 15761500 -0.0065540935 -0.0065540935 -3.5791577e-07 -1.6151825e-06 8.2913363e-08 4.5852185e-07 -0.0065540935 0 15761600 -0.0065540938 -0.0065540938 -3.4876715e-07 -1.576325e-06 8.1009487e-08 4.4901404e-07 -0.0065540938 0 15761700 -0.0065540941 -0.0065540941 -3.3990011e-07 -1.5385302e-06 7.914915e-08 4.3968072e-07 -0.0065540941 0 15761800 -0.0065540943 -0.0065540943 -3.313046e-07 -1.5017672e-06 7.7331667e-08 4.3052175e-07 -0.0065540943 0 15761900 -0.0065540945 -0.0065540945 -3.2297094e-07 -1.4660058e-06 7.5556289e-08 4.2153673e-07 -0.0065540945 0 15762000 -0.0065540948 -0.0065540948 -3.1488987e-07 -1.4312169e-06 7.3822319e-08 4.1272498e-07 -0.0065540948 0 15762100 -0.006554095 -0.006554095 -3.070525e-07 -1.397372e-06 7.2128988e-08 4.0408556e-07 -0.006554095 0 15762200 -0.0065540952 -0.0065540952 -2.9945029e-07 -1.3644438e-06 7.047556e-08 3.9561732e-07 -0.0065540952 0 15762300 -0.0065540954 -0.0065540954 -2.9207508e-07 -1.3324055e-06 6.8861283e-08 3.8731893e-07 -0.0065540954 0 15762400 -0.0065540956 -0.0065540956 -2.8491899e-07 -1.3012312e-06 6.7285396e-08 3.7918883e-07 -0.0065540956 0 15762500 -0.0065540958 -0.0065540958 -2.7797449e-07 -1.2708959e-06 6.5747138e-08 3.7122534e-07 -0.0065540958 0 15762600 -0.006554096 -0.006554096 -2.7123432e-07 -1.2413754e-06 6.4245757e-08 3.6342663e-07 -0.006554096 0 15762700 -0.0065540962 -0.0065540962 -2.6469153e-07 -1.2126458e-06 6.2780487e-08 3.5579073e-07 -0.0065540962 0 15762800 -0.0065540963 -0.0065540963 -2.5833943e-07 -1.1846844e-06 6.1350583e-08 3.4831559e-07 -0.0065540963 0 15762900 -0.0065540965 -0.0065540965 -2.5217158e-07 -1.157469e-06 5.9955286e-08 3.4099901e-07 -0.0065540965 0 15763000 -0.0065540966 -0.0065540966 -2.461818e-07 -1.130978e-06 5.8593858e-08 3.3383877e-07 -0.0065540966 0 15763100 -0.0065540968 -0.0065540968 -2.4036416e-07 -1.1051906e-06 5.7265547e-08 3.2683253e-07 -0.0065540968 0 15763200 -0.0065540969 -0.0065540969 -2.3471293e-07 -1.0800863e-06 5.596962e-08 3.1997792e-07 -0.0065540969 0 15763300 -0.0065540971 -0.0065540971 -2.2922262e-07 -1.0556457e-06 5.4705362e-08 3.1327248e-07 -0.0065540971 0 15763400 -0.0065540972 -0.0065540972 -2.2388791e-07 -1.0318496e-06 5.347206e-08 3.0671378e-07 -0.0065540972 0 15763500 -0.0065540974 -0.0065540974 -2.1870373e-07 -1.0086794e-06 5.2268996e-08 3.0029926e-07 -0.0065540974 0 15763600 -0.0065540975 -0.0065540975 -2.1366517e-07 -9.8611739e-07 5.1095467e-08 2.9402642e-07 -0.0065540975 0 15763700 -0.0065540976 -0.0065540976 -2.0876749e-07 -9.6414596e-07 4.9950809e-08 2.8789269e-07 -0.0065540976 0 15763800 -0.0065540977 -0.0065540977 -2.0400616e-07 -9.4274831e-07 4.8834306e-08 2.8189551e-07 -0.0065540977 0 15763900 -0.0065540979 -0.0065540979 -1.993768e-07 -9.2190803e-07 4.774532e-08 2.7603229e-07 -0.0065540979 0 15764000 -0.006554098 -0.006554098 -1.9487518e-07 -9.016092e-07 4.6683189e-08 2.7030048e-07 -0.006554098 0 15764100 -0.0065540981 -0.0065540981 -1.9049722e-07 -8.8183643e-07 4.5647258e-08 2.646975e-07 -0.0065540981 0 15764200 -0.0065540982 -0.0065540982 -1.8623902e-07 -8.6257474e-07 4.4636895e-08 2.5922078e-07 -0.0065540982 0 15764300 -0.0065540983 -0.0065540983 -1.8209679e-07 -8.4380961e-07 4.3651492e-08 2.5386777e-07 -0.0065540983 0 15764400 -0.0065540984 -0.0065540984 -1.7806686e-07 -8.2552695e-07 4.2690434e-08 2.4863593e-07 -0.0065540984 0 15764500 -0.0065540985 -0.0065540985 -1.7414575e-07 -8.0771313e-07 4.175311e-08 2.4352276e-07 -0.0065540985 0 15764600 -0.0065540986 -0.0065540986 -1.7033006e-07 -7.9035486e-07 4.083893e-08 2.3852575e-07 -0.0065540986 0 15764700 -0.0065540987 -0.0065540987 -1.6661651e-07 -7.7343929e-07 3.9947339e-08 2.3364243e-07 -0.0065540987 0 15764800 -0.0065540988 -0.0065540988 -1.6300194e-07 -7.5695393e-07 3.9077757e-08 2.2887036e-07 -0.0065540988 0 15764900 -0.0065540988 -0.0065540988 -1.594833e-07 -7.4088668e-07 3.8229647e-08 2.2420712e-07 -0.0065540988 0 15765000 -0.0065540989 -0.0065540989 -1.5605767e-07 -7.2522578e-07 3.7402455e-08 2.1965033e-07 -0.0065540989 0 15765100 -0.006554099 -0.006554099 -1.5272217e-07 -7.0995982e-07 3.6595662e-08 2.1519764e-07 -0.006554099 0 15765200 -0.0065540991 -0.0065540991 -1.4947411e-07 -6.9507776e-07 3.5808742e-08 2.108467e-07 -0.0065540991 0 15765300 -0.0065540992 -0.0065540992 -1.463108e-07 -6.8056885e-07 3.5041196e-08 2.0659527e-07 -0.0065540992 0 15765400 -0.0065540992 -0.0065540992 -1.4322969e-07 -6.6642267e-07 3.4292542e-08 2.0244107e-07 -0.0065540992 0 15765500 -0.0065540993 -0.0065540993 -1.4022832e-07 -6.5262911e-07 3.3562285e-08 1.9838188e-07 -0.0065540993 0 15765600 -0.0065540994 -0.0065540994 -1.373043e-07 -6.3917837e-07 3.2849947e-08 1.9441554e-07 -0.0065540994 0 15765700 -0.0065540995 -0.0065540995 -1.3445531e-07 -6.2606092e-07 3.2155084e-08 1.9053992e-07 -0.0065540995 0 15765800 -0.0065540995 -0.0065540995 -1.3167913e-07 -6.1326751e-07 3.1477237e-08 1.8675288e-07 -0.0065540995 0 15765900 -0.0065540996 -0.0065540996 -1.2897361e-07 -6.0078919e-07 3.081597e-08 1.8305238e-07 -0.0065540996 0 15766000 -0.0065540997 -0.0065540997 -1.2633666e-07 -5.8861723e-07 3.017086e-08 1.794364e-07 -0.0065540997 0 15766100 -0.0065540997 -0.0065540997 -1.2376626e-07 -5.7674321e-07 2.9541477e-08 1.7590296e-07 -0.0065540997 0 15766200 -0.0065540998 -0.0065540998 -1.2126046e-07 -5.6515891e-07 2.8927432e-08 1.724501e-07 -0.0065540998 0 15766300 -0.0065540998 -0.0065540998 -1.1881739e-07 -5.5385639e-07 2.8328316e-08 1.6907592e-07 -0.0065540998 0 15766400 -0.0065540999 -0.0065540999 -1.164352e-07 -5.428279e-07 2.774375e-08 1.6577854e-07 -0.0065540999 0 15766500 -0.0065540999 -0.0065540999 -1.1411216e-07 -5.3206595e-07 2.7173338e-08 1.6255613e-07 -0.0065540999 0 15766600 -0.0065541 -0.0065541 -1.1184654e-07 -5.2156327e-07 2.661673e-08 1.5940691e-07 -0.0065541 0 15766700 -0.0065541001 -0.0065541001 -1.096367e-07 -5.1131279e-07 2.6073565e-08 1.5632911e-07 -0.0065541001 0 15766800 -0.0065541001 -0.0065541001 -1.0748104e-07 -5.0130763e-07 2.5543487e-08 1.5332103e-07 -0.0065541001 0 15766900 -0.0065541002 -0.0065541002 -1.0537801e-07 -4.9154117e-07 2.5026159e-08 1.5038098e-07 -0.0065541002 0 15767000 -0.0065541002 -0.0065541002 -1.0332611e-07 -4.820069e-07 2.4521246e-08 1.4750731e-07 -0.0065541002 0 15767100 -0.0065541003 -0.0065541003 -1.013239e-07 -4.7269857e-07 2.4028436e-08 1.4469843e-07 -0.0065541003 0 15767200 -0.0065541003 -0.0065541003 -9.9369972e-08 -4.6361008e-07 2.3547387e-08 1.4195277e-07 -0.0065541003 0 15767300 -0.0065541004 -0.0065541004 -9.7462961e-08 -4.547355e-07 2.3077821e-08 1.3926879e-07 -0.0065541004 0 15767400 -0.0065541004 -0.0065541004 -9.5601558e-08 -4.4606909e-07 2.2619426e-08 1.3664499e-07 -0.0065541004 0 15767500 -0.0065541004 -0.0065541004 -9.3784485e-08 -4.3760527e-07 2.2171906e-08 1.3407992e-07 -0.0065541004 0 15767600 -0.0065541005 -0.0065541005 -9.2010501e-08 -4.2933863e-07 2.1734998e-08 1.3157213e-07 -0.0065541005 0 15767700 -0.0065541005 -0.0065541005 -9.0278426e-08 -4.212639e-07 2.1308403e-08 1.2912022e-07 -0.0065541005 0 15767800 -0.0065541006 -0.0065541006 -8.8587088e-08 -4.1337597e-07 2.0891863e-08 1.2672285e-07 -0.0065541006 0 15767900 -0.0065541006 -0.0065541006 -8.6935365e-08 -4.0566988e-07 2.0485112e-08 1.2437867e-07 -0.0065541006 0 15768000 -0.0065541007 -0.0065541007 -8.5322162e-08 -3.981408e-07 2.0087904e-08 1.2208641e-07 -0.0065541007 0 15768100 -0.0065541007 -0.0065541007 -8.3746445e-08 -3.9078407e-07 1.9699974e-08 1.1984476e-07 -0.0065541007 0 15768200 -0.0065541007 -0.0065541007 -8.2207177e-08 -3.8359513e-07 1.9321093e-08 1.176525e-07 -0.0065541007 0 15768300 -0.0065541008 -0.0065541008 -8.0703357e-08 -3.7656955e-07 1.8951038e-08 1.1550844e-07 -0.0065541008 0 15768370 -0.0065541008 -0.0065541008 -7.9671269e-08 -3.7174655e-07 1.8697115e-08 1.1403563e-07 -0.0065541008 0 Loop time of 44.868 on 1 procs for 10000 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655407260675 -0.00655410079801 -0.00655410079838 Force two-norm initial, final = 1.72078e-05 6.07715e-07 Force max component initial, final = 1.57977e-05 1.22331e-07 Final line search alpha, max atom move = 1 1.22331e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.362 | 40.362 | 40.362 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94004 | 0.94004 | 0.94004 | 0.0 | 2.10 Output | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.05 Modify | 0.027704 | 0.027704 | 0.027704 | 0.0 | 0.06 Other | | 3.515 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15768370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15768370 -0.0065558862 -0.0065558862 -0.0025037922 0.0022187588 -0.0017505306 -0.0079796048 -0.0065558862 0 15768400 -0.00655589 -0.00655589 -3.5034796e-05 0.00056472279 -9.5892866e-05 -0.00057393431 -0.00655589 0 15768500 -0.0065558923 -0.0065558923 -1.2025232e-06 -3.4034078e-06 -7.5130686e-07 5.4714495e-07 -0.0065558923 0 15768600 -0.0065558945 -0.0065558945 -1.1666653e-06 -4.3188528e-06 5.0276242e-08 7.6858067e-07 -0.0065558945 0 15768700 -0.0065558966 -0.0065558966 -1.1317491e-06 -4.2155791e-06 5.3255974e-08 7.6707597e-07 -0.0065558966 0 15768800 -0.0065558985 -0.0065558985 -1.0981484e-06 -4.1126132e-06 5.3562447e-08 7.6460562e-07 -0.0065558985 0 15768900 -0.0065559004 -0.0065559004 -1.065806e-06 -4.0124578e-06 5.3751147e-08 7.6128851e-07 -0.0065559004 0 15769000 -0.0065559022 -0.0065559022 -1.034666e-06 -3.9150402e-06 5.3838958e-08 7.5720341e-07 -0.0065559022 0 15769100 -0.006555904 -0.006555904 -1.0046748e-06 -3.8202827e-06 5.3834734e-08 7.5242347e-07 -0.006555904 0 15769200 -0.0065559056 -0.0065559056 -9.757821e-07 -3.7281096e-06 5.3746687e-08 7.4701665e-07 -0.0065559056 0 15769300 -0.0065559072 -0.0065559072 -9.4793976e-07 -3.6384477e-06 5.3582447e-08 7.4104595e-07 -0.0065559072 0 15769400 -0.0065559087 -0.0065559087 -9.2110222e-07 -3.5512255e-06 5.33491e-08 7.3456974e-07 -0.0065559087 0 15769500 -0.0065559101 -0.0065559101 -8.9522619e-07 -3.4663738e-06 5.3053169e-08 7.2764209e-07 -0.0065559101 0 15769600 -0.0065559114 -0.0065559114 -8.7027052e-07 -3.3838254e-06 5.2700757e-08 7.203131e-07 -0.0065559114 0 15769700 -0.0065559128 -0.0065559128 -8.4619611e-07 -3.3035149e-06 5.2297486e-08 7.126291e-07 -0.0065559128 0 15769800 -0.006555914 -0.006555914 -8.2296577e-07 -3.2253788e-06 5.1848568e-08 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1.8405218e-07 -0.0065559465 0 15778000 -0.0065559466 -0.0065559466 -1.4659063e-07 -6.3232588e-07 1.1305161e-08 1.8124882e-07 -0.0065559466 0 15778100 -0.0065559467 -0.0065559467 -1.4431054e-07 -6.2253205e-07 1.1097667e-08 1.7850276e-07 -0.0065559467 0 15778200 -0.0065559468 -0.0065559468 -1.4208067e-07 -6.1294965e-07 1.089493e-08 1.7581271e-07 -0.0065559468 0 15778300 -0.0065559469 -0.0065559469 -1.3989968e-07 -6.0357331e-07 1.0696819e-08 1.7317744e-07 -0.0065559469 0 15778370 -0.006555947 -0.006555947 -1.3840137e-07 -5.9712965e-07 1.0560842e-08 1.7136469e-07 -0.006555947 0 Loop time of 43.7495 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065558861896 -0.00655594701599 -0.00655594701709 Force two-norm initial, final = 2.29055e-05 1.04867e-06 Force max component initial, final = 2.10894e-05 2.65591e-07 Final line search alpha, max atom move = 1 2.65591e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.351 | 39.351 | 39.351 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3385 | 1.3385 | 1.3385 | 0.0 | 3.06 Output | 0.023924 | 0.023924 | 0.023924 | 0.0 | 0.05 Modify | 0.051728 | 0.051728 | 0.051728 | 0.0 | 0.12 Other | | 2.984 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15778370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15778370 -0.0065579941 -0.0065579941 -0.0028383342 0.003182494 -0.0021612996 -0.0095361971 -0.0065579941 0 15778400 -0.0065579998 -0.0065579998 -3.979608e-05 0.00074045086 -0.00015711256 -0.00070272655 -0.0065579998 0 15778500 -0.0065580035 -0.0065580035 -1.4774616e-06 -3.3086786e-06 -1.3348596e-06 2.1115342e-07 -0.0065580035 0 15778600 -0.0065580069 -0.0065580069 -1.4336897e-06 -4.5855977e-06 -2.2276984e-07 5.0729832e-07 -0.0065580069 0 15778700 -0.0065580102 -0.0065580102 -1.3910557e-06 -4.4818428e-06 -2.1180656e-07 5.2048221e-07 -0.0065580102 0 15778800 -0.0065580134 -0.0065580134 -1.3500634e-06 -4.3774001e-06 -2.0466061e-07 5.318706e-07 -0.0065580134 0 15778900 -0.0065580743 -0.0065580743 -1.318954e-06 -5.0741585e-06 4.9771164e-07 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-0.0065582152 -0.0065582152 -2.0475854e-07 -7.7637889e-07 -3.1170726e-08 1.93274e-07 -0.0065582152 0 15788000 -0.0065582155 -0.0065582155 -2.0186119e-07 -7.6530301e-07 -3.0785068e-08 1.905045e-07 -0.0065582155 0 15788100 -0.0065582158 -0.0065582158 -1.9902587e-07 -7.5445919e-07 -3.0407132e-08 1.8778871e-07 -0.0065582158 0 15788200 -0.0065582161 -0.0065582161 -1.9625093e-07 -7.4384164e-07 -3.0036702e-08 1.8512556e-07 -0.0065582161 0 15788300 -0.0065582163 -0.0065582163 -1.9353477e-07 -7.3344472e-07 -2.96736e-08 1.82514e-07 -0.0065582163 0 15788370 -0.0065582165 -0.0065582165 -1.916676e-07 -7.262952e-07 -2.9423667e-08 1.8071606e-07 -0.0065582165 0 Loop time of 43.9527 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655799411617 -0.00655821650008 -0.0065582165027 Force two-norm initial, final = 2.78554e-05 1.6205e-06 Force max component initial, final = 2.51987e-05 4.11317e-07 Final line search alpha, max atom move = 1 4.11317e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.407 | 39.407 | 39.407 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1502 | 1.1502 | 1.1502 | 0.0 | 2.62 Output | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.05 Modify | 0.010919 | 0.010919 | 0.010919 | 0.0 | 0.02 Other | | 3.36 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15788370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15788370 -0.00656053 -0.00656053 -0.0031736754 0.0036349348 -0.0025776861 -0.010578275 -0.00656053 0 15788400 -0.0065605372 -0.0065605372 -4.435887e-05 0.00085046973 -0.00020118821 -0.00078235813 -0.0065605372 0 15788500 -0.0065605421 -0.0065605421 -1.6339117e-06 -2.6684917e-06 -1.9893628e-06 -2.4388058e-07 -0.0065605421 0 15788600 -0.0065605468 -0.0065605468 -1.5856029e-06 -4.1992044e-06 -6.7088125e-07 1.1327702e-07 -0.0065605468 0 15788700 -0.0065605512 -0.0065605512 -1.5386674e-06 -4.1083564e-06 -6.4913875e-07 1.41493e-07 -0.0065605512 0 15788800 -0.0065605555 -0.0065605555 -1.4935736e-06 -4.0158303e-06 -6.3207506e-07 1.6718461e-07 -0.0065605555 0 15788900 -0.0065605596 -0.0065605596 -1.4502374e-06 -3.9257079e-06 -6.1561831e-07 1.9061397e-07 -0.0065605596 0 15789000 -0.0065605635 -0.0065605635 -1.4085772e-06 -3.8379342e-06 -5.9973161e-07 2.1193416e-07 -0.0065605635 0 15789100 -0.0065605673 -0.0065605673 -1.3685155e-06 -3.7524443e-06 -5.8439089e-07 2.3128868e-07 -0.0065605673 0 15789200 -0.0065605709 -0.0065605709 -1.3299789e-06 -3.6691754e-06 -5.6957332e-07 2.4881202e-07 -0.0065605709 0 15789300 -0.0065605744 -0.0065605744 -1.2928978e-06 -3.5880663e-06 -5.5525716e-07 2.6463013e-07 -0.0065605744 0 15789400 -0.0065605778 -0.0065605778 -1.2572061e-06 -3.5090577e-06 -5.4142174e-07 2.7886099e-07 -0.0065605778 0 15789500 -0.006560581 -0.006560581 -1.2228414e-06 -3.432092e-06 -5.2804739e-07 2.9161505e-07 -0.006560581 0 15789600 -0.0065605841 -0.0065605841 -1.1897443e-06 -3.3571132e-06 -5.1511537e-07 3.0299581e-07 -0.0065605841 0 15789700 -0.0065605871 -0.0065605871 -1.1578582e-06 -3.2840669e-06 -5.0260788e-07 3.1310012e-07 -0.0065605871 0 15789800 -0.00656059 -0.00656059 -1.1271299e-06 -3.2129004e-06 -4.905079e-07 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-0.0065606821 -0.0065606821 -2.4431935e-07 -7.6492773e-07 -1.1599196e-07 1.4796162e-07 -0.0065606821 0 15798000 -0.0065606826 -0.0065606826 -2.4115432e-07 -7.5471201e-07 -1.1452738e-07 1.4577643e-07 -0.0065606826 0 15798100 -0.006560683 -0.006560683 -2.3805489e-07 -7.4470438e-07 -1.1309219e-07 1.436319e-07 -0.006560683 0 15798200 -0.0065606835 -0.0065606835 -2.3501933e-07 -7.3489973e-07 -1.1168563e-07 1.4152738e-07 -0.0065606835 0 15798300 -0.006560684 -0.006560684 -2.3204596e-07 -7.252931e-07 -1.1030697e-07 1.394622e-07 -0.006560684 0 15798370 -0.0065606843 -0.0065606843 -2.3000072e-07 -7.1868369e-07 -1.0935815e-07 1.3803967e-07 -0.0065606843 0 Loop time of 43.8633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656052995311 -0.00656068431938 -0.00656068432407 Force two-norm initial, final = 3.11438e-05 2.16469e-06 Force max component initial, final = 2.79461e-05 5.36697e-07 Final line search alpha, max atom move = 1 5.36697e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8608 | 0.8608 | 0.8608 | 0.0 | 1.96 Output | 0.02547 | 0.02547 | 0.02547 | 0.0 | 0.06 Modify | 0.068044 | 0.068044 | 0.068044 | 0.0 | 0.16 Other | | 3.335 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15798370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15798370 -0.006563298 -0.006563298 -0.003568318 0.0033963159 -0.0031602936 -0.010940976 -0.006563298 0 15798400 -0.0065633058 -0.0065633058 -4.9427591e-05 0.00088016733 -0.00023851439 -0.00078993571 -0.0065633058 0 15798500 -0.0065633116 -0.0065633116 -1.6307737e-06 -1.5186261e-06 -2.7008853e-06 -6.7280977e-07 -0.0065633116 0 15798600 -0.006563317 -0.006563317 -1.5826391e-06 -3.1791098e-06 -1.2816635e-06 -2.8714391e-07 -0.006563317 0 15798700 -0.0065633223 -0.0065633223 -1.5360739e-06 -3.1128609e-06 -1.2469696e-06 -2.4839111e-07 -0.0065633223 0 15798800 -0.0065633273 -0.0065633273 -1.4913672e-06 -3.0440435e-06 -1.217491e-06 -2.1256707e-07 -0.0065633273 0 15798900 -0.0065633321 -0.0065633321 -1.4484325e-06 -2.9770277e-06 -1.1889167e-06 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15807900 -0.0065634895 -0.0065634895 -2.6476724e-07 -6.1796988e-07 -2.4448186e-07 6.8150024e-08 -0.0065634895 0 15808000 -0.0065634902 -0.0065634902 -2.6162318e-07 -6.1017661e-07 -2.4148387e-07 6.6790919e-08 -0.0065634902 0 15808100 -0.0065634909 -0.0065634909 -2.5854228e-07 -6.0253849e-07 -2.3854511e-07 6.545675e-08 -0.0065634909 0 15808200 -0.0065634917 -0.0065634917 -2.5552286e-07 -5.9505175e-07 -2.3566415e-07 6.4147316e-08 -0.0065634917 0 15808300 -0.0065634924 -0.0065634924 -2.5256331e-07 -5.8771275e-07 -2.3283956e-07 6.2862369e-08 -0.0065634924 0 15808370 -0.0065634928 -0.0065634928 -2.5052643e-07 -5.8266146e-07 -2.3089517e-07 6.1977345e-08 -0.0065634928 0 Loop time of 43.9611 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065632979761 -0.00656349283873 -0.00656349284566 Force two-norm initial, final = 3.23086e-05 2.63282e-06 Force max component initial, final = 2.88974e-05 6.3553e-07 Final line search alpha, max atom move = 1 6.3553e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.255 | 39.255 | 39.255 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.37 Output | 0.044231 | 0.044231 | 0.044231 | 0.0 | 0.10 Modify | 0.047327 | 0.047327 | 0.047327 | 0.0 | 0.11 Other | | 3.575 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15808370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15808370 -0.0065657178 -0.0065657178 -0.0029620895 0.0042547911 -0.0032135944 -0.0099274651 -0.0065657178 0 15808400 -0.0065657252 -0.0065657252 -4.1047864e-05 0.00095329606 -0.00033015125 -0.00074628841 -0.0065657252 0 15808500 -0.0065657306 -0.0065657306 -1.3774293e-06 2.9734855e-07 -3.5368141e-06 -8.9282234e-07 -0.0065657306 0 15808600 -0.0065657358 -0.0065657358 -1.3378878e-06 -1.6300226e-06 -1.8778935e-06 -5.057474e-07 -0.0065657358 0 15808700 -0.0065657407 -0.0065657407 -1.2996891e-06 -1.5986546e-06 -1.8314667e-06 -4.6894603e-07 -0.0065657407 0 15808800 -0.0065657455 -0.0065657455 -1.2630211e-06 -1.5632361e-06 -1.7910752e-06 -4.3475199e-07 -0.0065657455 0 15808900 -0.0065657501 -0.0065657501 -1.2278118e-06 -1.5287973e-06 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-0.006565876 0 15814300 -0.0065658774 -0.0065658774 -4.0029695e-07 -5.5503822e-07 -6.3539104e-07 -1.0461609e-08 -0.0065658774 0 15814400 -0.0065658787 -0.0065658787 -3.9432642e-07 -5.4654615e-07 -6.2561814e-07 -1.081496e-08 -0.0065658787 0 15814500 -0.0065658799 -0.0065658799 -3.8850487e-07 -5.3824584e-07 -6.1606585e-07 -1.1202924e-08 -0.0065658799 0 15814600 -0.0065658812 -0.0065658812 -3.8282748e-07 -5.3013224e-07 -6.0672837e-07 -1.1621842e-08 -0.0065658812 0 15814700 -0.0065658824 -0.0065658824 -3.7728959e-07 -5.2220041e-07 -5.9760009e-07 -1.2068261e-08 -0.0065658824 0 15814800 -0.0065658837 -0.0065658837 -3.718867e-07 -5.144456e-07 -5.8867552e-07 -1.2538972e-08 -0.0065658837 0 15814900 -0.0065658849 -0.0065658849 -3.6661452e-07 -5.0686316e-07 -5.7994935e-07 -1.3031045e-08 -0.0065658849 0 15815000 -0.0065658861 -0.0065658861 -3.614689e-07 -4.9944858e-07 -5.7141642e-07 -1.35417e-08 -0.0065658861 0 15815100 -0.0065658873 -0.0065658873 -3.5644588e-07 -4.921975e-07 -5.6307173e-07 -1.4068391e-08 -0.0065658873 0 15815200 -0.0065658884 -0.0065658884 -3.515416e-07 -4.8510566e-07 -5.5491038e-07 -1.4608759e-08 -0.0065658884 0 15815300 -0.0065658896 -0.0065658896 -3.4675239e-07 -4.7816892e-07 -5.4692765e-07 -1.5160608e-08 -0.0065658896 0 15815400 -0.0065658907 -0.0065658907 -3.4207471e-07 -4.713833e-07 -5.3911892e-07 -1.5721922e-08 -0.0065658907 0 15815500 -0.0065658918 -0.0065658918 -3.3750515e-07 -4.6474487e-07 -5.3147974e-07 -1.629082e-08 -0.0065658918 0 15815600 -0.006565893 -0.006565893 -3.3304038e-07 -4.5824985e-07 -5.2400574e-07 -1.6865563e-08 -0.006565893 0 15815700 -0.0065658941 -0.0065658941 -3.2867728e-07 -4.5189457e-07 -5.166927e-07 -1.7444572e-08 -0.0065658941 0 15815800 -0.0065658951 -0.0065658951 -3.2441277e-07 -4.4567543e-07 -5.095365e-07 -1.8026364e-08 -0.0065658951 0 15815900 -0.0065658962 -0.0065658962 -3.2024391e-07 -4.3958898e-07 -5.0253317e-07 -1.8609591e-08 -0.0065658962 0 15816000 -0.0065658973 -0.0065658973 -3.1616787e-07 -4.336318e-07 -4.956788e-07 -1.9193011e-08 -0.0065658973 0 15816100 -0.0065658983 -0.0065658983 -3.1218191e-07 -4.2780064e-07 -4.8896961e-07 -1.9775483e-08 -0.0065658983 0 15816200 -0.0065658994 -0.0065658994 -3.0828341e-07 -4.2209231e-07 -4.8240196e-07 -2.0355978e-08 -0.0065658994 0 15816300 -0.0065659004 -0.0065659004 -3.0446981e-07 -4.1650366e-07 -4.7597225e-07 -2.0933517e-08 -0.0065659004 0 15816400 -0.0065659014 -0.0065659014 -3.0073866e-07 -4.1103171e-07 -4.6967702e-07 -2.1507258e-08 -0.0065659014 0 15816500 -0.0065659024 -0.0065659024 -2.9708759e-07 -4.0567352e-07 -4.6351289e-07 -2.2076375e-08 -0.0065659024 0 15816600 -0.0065659034 -0.0065659034 -2.9351431e-07 -4.0042621e-07 -4.5747657e-07 -2.2640158e-08 -0.0065659034 0 15816700 -0.0065659044 -0.0065659044 -2.9001664e-07 -3.9528704e-07 -4.5156488e-07 -2.3198009e-08 -0.0065659044 0 15816800 -0.0065659054 -0.0065659054 -2.8659242e-07 -3.9025329e-07 -4.4577471e-07 -2.3749269e-08 -0.0065659054 0 15816900 -0.0065659064 -0.0065659064 -2.832396e-07 -3.8532234e-07 -4.4010302e-07 -2.4293444e-08 -0.0065659064 0 15817000 -0.0065659073 -0.0065659073 -2.799562e-07 -3.8049163e-07 -4.345469e-07 -2.4830064e-08 -0.0065659073 0 15817100 -0.0065659083 -0.0065659083 -2.7674028e-07 -3.7575869e-07 -4.2910348e-07 -2.5358688e-08 -0.0065659083 0 15817200 -0.0065659092 -0.0065659092 -2.7359001e-07 -3.7112109e-07 -4.2376997e-07 -2.5878969e-08 -0.0065659092 0 15817300 -0.0065659101 -0.0065659101 -2.7050357e-07 -3.6657649e-07 -4.1854368e-07 -2.6390548e-08 -0.0065659101 0 15817400 -0.0065659111 -0.0065659111 -2.6747924e-07 -3.6212261e-07 -4.1342196e-07 -2.6893156e-08 -0.0065659111 0 15817500 -0.006565912 -0.006565912 -2.6451534e-07 -3.5775722e-07 -4.0840226e-07 -2.7386541e-08 -0.006565912 0 15817600 -0.0065659129 -0.0065659129 -2.6161024e-07 -3.5347815e-07 -4.034821e-07 -2.7870471e-08 -0.0065659129 0 15817700 -0.0065659138 -0.0065659138 -2.5876237e-07 -3.4928331e-07 -3.9865903e-07 -2.8344784e-08 -0.0065659138 0 15817800 -0.0065659147 -0.0065659147 -2.5597023e-07 -3.4517065e-07 -3.939307e-07 -2.8809326e-08 -0.0065659147 0 15817900 -0.0065659156 -0.0065659156 -2.5323232e-07 -3.4113816e-07 -3.8929482e-07 -2.9263966e-08 -0.0065659156 0 15818000 -0.0065659164 -0.0065659164 -2.5054723e-07 -3.3718393e-07 -3.8474916e-07 -2.9708604e-08 -0.0065659164 0 15818100 -0.0065659173 -0.0065659173 -2.4791359e-07 -3.3330606e-07 -3.8029154e-07 -3.0143176e-08 -0.0065659173 0 15818200 -0.0065659182 -0.0065659182 -2.4533006e-07 -3.295027e-07 -3.7591984e-07 -3.0567631e-08 -0.0065659182 0 15818300 -0.006565919 -0.006565919 -2.4279534e-07 -3.2577208e-07 -3.7163199e-07 -3.098193e-08 -0.006565919 0 15818370 -0.0065659196 -0.0065659196 -2.4104941e-07 -3.23203e-07 -3.6867933e-07 -3.12659e-08 -0.0065659196 0 Loop time of 43.9614 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656571783413 -0.00656591958584 -0.00656591959426 Force two-norm initial, final = 3.06629e-05 2.90228e-06 Force max component initial, final = 2.62136e-05 6.77698e-07 Final line search alpha, max atom move = 1 6.77698e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0986 | 1.0986 | 1.0986 | 0.0 | 2.50 Output | 0.023891 | 0.023891 | 0.023891 | 0.0 | 0.05 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.28 Other | | 2.811 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15818370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15818370 -0.0065677635 -0.0065677635 -0.0024232447 0.0038402101 -0.0033124348 -0.0077975093 -0.0065677635 0 15818400 -0.0065677688 -0.0065677688 -3.3370561e-05 0.00085858421 -0.00037607298 -0.00058262291 -0.0065677688 0 15818500 -0.0065677729 -0.0065677729 -9.8000789e-07 1.6698935e-06 -3.8404034e-06 -7.695138e-07 -0.0065677729 0 15818600 -0.0065677767 -0.0065677767 -9.5348042e-07 -1.8888923e-07 -2.2206543e-06 -4.5089774e-07 -0.0065677767 0 15818700 -0.0065677805 -0.0065677805 -9.2806282e-07 -1.8841216e-07 -2.169117e-06 -4.2665927e-07 -0.0065677805 0 15818800 -0.0065677841 -0.0065677841 -9.0365145e-07 -1.8331554e-07 -2.12346e-06 -4.0417877e-07 -0.0065677841 0 15818900 -0.0065677876 -0.0065677876 -8.8019846e-07 -1.7843124e-07 -2.0790162e-06 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-1.7276232e-06 -2.4595615e-07 -0.006567815 0 15819900 -0.0065678177 -0.0065678177 -6.8947573e-07 -1.3970625e-07 -1.6934342e-06 -2.3528678e-07 -0.0065678177 0 15820000 -0.0065678203 -0.0065678203 -6.740345e-07 -1.3665498e-07 -1.6601169e-06 -2.2533158e-07 -0.0065678203 0 15820100 -0.0065678228 -0.0065678228 -6.5913891e-07 -1.3372429e-07 -1.6276469e-06 -2.160455e-07 -0.0065678228 0 15820200 -0.0065678252 -0.0065678252 -6.4476495e-07 -1.3090822e-07 -1.5960004e-06 -2.0738626e-07 -0.0065678252 0 15820300 -0.0065678276 -0.0065678276 -6.3088982e-07 -1.2820118e-07 -1.5651541e-06 -1.9931418e-07 -0.0065678276 0 15820400 -0.00656783 -0.00656783 -6.1749187e-07 -1.2559783e-07 -1.5350858e-06 -1.9179197e-07 -0.00656783 0 15820500 -0.0065678323 -0.0065678323 -6.045505e-07 -1.2309316e-07 -1.5057737e-06 -1.847846e-07 -0.0065678323 0 15820600 -0.0065678345 -0.0065678345 -5.9204614e-07 -1.2068242e-07 -1.4771968e-06 -1.7825918e-07 -0.0065678345 0 15820700 -0.0065678367 -0.0065678367 -5.7996019e-07 -1.1836109e-07 -1.4493346e-06 -1.7218488e-07 -0.0065678367 0 15820800 -0.0065678388 -0.0065678388 -5.68275e-07 -1.1612495e-07 -1.4221673e-06 -1.6653272e-07 -0.0065678388 0 15820900 -0.0065678409 -0.0065678409 -5.5697371e-07 -1.1396993e-07 -1.3956757e-06 -1.6127546e-07 -0.0065678409 0 15821000 -0.006567843 -0.006567843 -5.4604033e-07 -1.1189224e-07 -1.3698411e-06 -1.5638761e-07 -0.006567843 0 15821100 -0.006567845 -0.006567845 -5.3545964e-07 -1.0988824e-07 -1.3446455e-06 -1.5184517e-07 -0.006567845 0 15821200 -0.0065678469 -0.0065678469 -5.2521713e-07 -1.0795454e-07 -1.3200712e-06 -1.4762567e-07 -0.0065678469 0 15821300 -0.0065678489 -0.0065678489 -5.15299e-07 -1.0608786e-07 -1.2961012e-06 -1.4370797e-07 -0.0065678489 0 15821400 -0.0065678508 -0.0065678508 -5.056921e-07 -1.0428514e-07 -1.2727189e-06 -1.4007228e-07 -0.0065678508 0 15821500 -0.0065678526 -0.0065678526 -4.9638394e-07 -1.0254349e-07 -1.2499083e-06 -1.3670001e-07 -0.0065678526 0 15821600 -0.0065678544 -0.0065678544 -4.8736254e-07 -1.0086011e-07 -1.2276538e-06 -1.3357372e-07 -0.0065678544 0 15821700 -0.0065678562 -0.0065678562 -4.7861655e-07 -9.9232406e-08 -1.2059402e-06 -1.3067706e-07 -0.0065678562 0 15821800 -0.006567858 -0.006567858 -4.7013511e-07 -9.7657885e-08 -1.1847528e-06 -1.2799465e-07 -0.006567858 0 15821900 -0.0065678597 -0.0065678597 -4.6190792e-07 -9.6134198e-08 -1.1640774e-06 -1.2551215e-07 -0.0065678597 0 15822000 -0.0065678614 -0.0065678614 -4.5392506e-07 -9.4659094e-08 -1.1439001e-06 -1.2321604e-07 -0.0065678614 0 15822100 -0.0065678631 -0.0065678631 -4.4617716e-07 -9.3230467e-08 -1.1242073e-06 -1.2109367e-07 -0.0065678631 0 15822200 -0.0065678647 -0.0065678647 -4.386552e-07 -9.1846289e-08 -1.1049862e-06 -1.1913315e-07 -0.0065678647 0 15822300 -0.0065678663 -0.0065678663 -4.3135063e-07 -9.0504648e-08 -1.0862238e-06 -1.1732341e-07 -0.0065678663 0 15822400 -0.0065678679 -0.0065678679 -4.2425525e-07 -8.9203748e-08 -1.067908e-06 -1.15654e-07 -0.0065678679 0 15822500 -0.0065678695 -0.0065678695 -4.1736123e-07 -8.7941848e-08 -1.0500267e-06 -1.1411515e-07 -0.0065678695 0 15822600 -0.006567871 -0.006567871 -4.106611e-07 -8.6717303e-08 -1.0325683e-06 -1.1269772e-07 -0.006567871 0 15822700 -0.0065678726 -0.0065678726 -4.0414771e-07 -8.5528563e-08 -1.0155214e-06 -1.1139314e-07 -0.0065678726 0 15822800 -0.0065678741 -0.0065678741 -3.9781424e-07 -8.4374148e-08 -9.9887518e-07 -1.1019338e-07 -0.0065678741 0 15822900 -0.0065678755 -0.0065678755 -3.9165415e-07 -8.3252655e-08 -9.8261885e-07 -1.0909093e-07 -0.0065678755 0 15823000 -0.006567877 -0.006567877 -3.8566117e-07 -8.2162717e-08 -9.6674205e-07 -1.0807874e-07 -0.006567877 0 15823100 -0.0065678784 -0.0065678784 -3.7982936e-07 -8.1103093e-08 -9.5123475e-07 -1.0715023e-07 -0.0065678784 0 15823200 -0.0065678798 -0.0065678798 -3.7415296e-07 -8.0072544e-08 -9.3608711e-07 -1.0629923e-07 -0.0065678798 0 15823300 -0.0065678812 -0.0065678812 -3.6862652e-07 -7.9069937e-08 -9.2128964e-07 -1.0551998e-07 -0.0065678812 0 15823400 -0.0065678826 -0.0065678826 -3.6324477e-07 -7.8094155e-08 -9.0683309e-07 -1.0480707e-07 -0.0065678826 0 15823500 -0.006567884 -0.006567884 -3.580027e-07 -7.7144155e-08 -8.9270847e-07 -1.0415548e-07 -0.006567884 0 15823600 -0.0065678853 -0.0065678853 -3.5289549e-07 -7.6218956e-08 -8.7890705e-07 -1.0356047e-07 -0.0065678853 0 15823700 -0.0065678866 -0.0065678866 -3.4791853e-07 -7.531759e-08 -8.6542036e-07 -1.0301766e-07 -0.0065678866 0 15823800 -0.0065678879 -0.0065678879 -3.4306739e-07 -7.4439149e-08 -8.5224011e-07 -1.025229e-07 -0.0065678879 0 15823900 -0.0065678892 -0.0065678892 -3.3833783e-07 -7.3582788e-08 -8.3935831e-07 -1.0207238e-07 -0.0065678892 0 15824000 -0.0065678905 -0.0065678905 -3.3372577e-07 -7.2747663e-08 -8.2676717e-07 -1.0166247e-07 -0.0065678905 0 15824100 -0.0065678918 -0.0065678918 -3.2922731e-07 -7.1932999e-08 -8.1445908e-07 -1.0128986e-07 -0.0065678918 0 15824200 -0.006567893 -0.006567893 -3.2483871e-07 -7.1138037e-08 -8.0242671e-07 -1.0095138e-07 -0.006567893 0 15824300 -0.0065678942 -0.0065678942 -3.2055637e-07 -7.0362077e-08 -7.9066288e-07 -1.0064416e-07 -0.0065678942 0 15824400 -0.0065678955 -0.0065678955 -3.1637683e-07 -6.9604425e-08 -7.7916063e-07 -1.0036543e-07 -0.0065678955 0 15824500 -0.0065678967 -0.0065678967 -3.1229677e-07 -6.8864432e-08 -7.6791319e-07 -1.001127e-07 -0.0065678967 0 15824600 -0.0065678979 -0.0065678979 -3.0831301e-07 -6.8141463e-08 -7.5691398e-07 -9.9883579e-08 -0.0065678979 0 15824700 -0.006567899 -0.006567899 -3.0442249e-07 -6.7434948e-08 -7.4615662e-07 -9.9675905e-08 -0.006567899 0 15824800 -0.0065679002 -0.0065679002 -3.0062224e-07 -6.6744286e-08 -7.3563486e-07 -9.9487591e-08 -0.0065679002 0 15824900 -0.0065679014 -0.0065679014 -2.9690946e-07 -6.6068946e-08 -7.2534266e-07 -9.9316773e-08 -0.0065679014 0 15825000 -0.0065679025 -0.0065679025 -2.9328142e-07 -6.5408423e-08 -7.1527416e-07 -9.9161668e-08 -0.0065679025 0 15825100 -0.0065679036 -0.0065679036 -2.8973548e-07 -6.4762199e-08 -7.054236e-07 -9.9020628e-08 -0.0065679036 0 15825200 -0.0065679048 -0.0065679048 -2.8626913e-07 -6.4129797e-08 -6.9578545e-07 -9.8892145e-08 -0.0065679048 0 15825300 -0.0065679059 -0.0065679059 -2.8287995e-07 -6.3510776e-08 -6.8635428e-07 -9.8774793e-08 -0.0065679059 0 15825400 -0.006567907 -0.006567907 -2.795656e-07 -6.2904677e-08 -6.7712484e-07 -9.8667275e-08 -0.006567907 0 15825500 -0.006567908 -0.006567908 -2.7632382e-07 -6.2311101e-08 -6.6809199e-07 -9.8568365e-08 -0.006567908 0 15825600 -0.0065679091 -0.0065679091 -2.7315246e-07 -6.1729634e-08 -6.5925079e-07 -9.8476961e-08 -0.0065679091 0 15825700 -0.0065679102 -0.0065679102 -2.7004942e-07 -6.1159892e-08 -6.5059636e-07 -9.8391995e-08 -0.0065679102 0 15825800 -0.0065679113 -0.0065679113 -2.6701268e-07 -6.0601506e-08 -6.4212402e-07 -9.8312529e-08 -0.0065679113 0 15825900 -0.0065679123 -0.0065679123 -2.6404034e-07 -6.005415e-08 -6.3382918e-07 -9.8237678e-08 -0.0065679123 0 15826000 -0.0065679133 -0.0065679133 -2.6113048e-07 -5.9517436e-08 -6.2570738e-07 -9.8166625e-08 -0.0065679133 0 15826100 -0.0065679144 -0.0065679144 -2.5828132e-07 -5.8991067e-08 -6.1775428e-07 -9.8098606e-08 -0.0065679144 0 15826200 -0.0065679154 -0.0065679154 -2.5549113e-07 -5.8474738e-08 -6.0996569e-07 -9.8032967e-08 -0.0065679154 0 15826300 -0.0065679164 -0.0065679164 -2.5275821e-07 -5.7968122e-08 -6.0233747e-07 -9.7969042e-08 -0.0065679164 0 15826400 -0.0065679174 -0.0065679174 -2.5008095e-07 -5.7470949e-08 -5.9486565e-07 -9.7906258e-08 -0.0065679174 0 15826500 -0.0065679184 -0.0065679184 -2.474578e-07 -5.6982939e-08 -5.8754636e-07 -9.7844091e-08 -0.0065679184 0 15826600 -0.0065679194 -0.0065679194 -2.4488723e-07 -5.6503827e-08 -5.8037579e-07 -9.7782062e-08 -0.0065679194 0 15826700 -0.0065679204 -0.0065679204 -2.4236778e-07 -5.6033341e-08 -5.7335029e-07 -9.7719709e-08 -0.0065679204 0 15826800 -0.0065679213 -0.0065679213 -2.3989806e-07 -5.5571255e-08 -5.6646627e-07 -9.7656643e-08 -0.0065679213 0 15826900 -0.0065679223 -0.0065679223 -2.3747669e-07 -5.5117325e-08 -5.5972025e-07 -9.75925e-08 -0.0065679223 0 15827000 -0.0065679232 -0.0065679232 -2.3510238e-07 -5.4671326e-08 -5.5310886e-07 -9.752696e-08 -0.0065679232 0 15827100 -0.0065679242 -0.0065679242 -2.3277384e-07 -5.4233034e-08 -5.4662878e-07 -9.7459706e-08 -0.0065679242 0 15827200 -0.0065679251 -0.0065679251 -2.3048984e-07 -5.3802231e-08 -5.4027681e-07 -9.7390476e-08 -0.0065679251 0 15827300 -0.0065679261 -0.0065679261 -2.2824921e-07 -5.3378728e-08 -5.3404985e-07 -9.7319038e-08 -0.0065679261 0 15827400 -0.006567927 -0.006567927 -2.2605077e-07 -5.2962311e-08 -5.2794482e-07 -9.7245185e-08 -0.006567927 0 15827500 -0.0065679279 -0.0065679279 -2.2389345e-07 -5.2552814e-08 -5.2195881e-07 -9.7168724e-08 -0.0065679279 0 15827600 -0.0065679288 -0.0065679288 -2.2177614e-07 -5.2150034e-08 -5.160889e-07 -9.7089471e-08 -0.0065679288 0 15827700 -0.0065679297 -0.0065679297 -2.1969781e-07 -5.1753801e-08 -5.1033232e-07 -9.7007305e-08 -0.0065679297 0 15827800 -0.0065679306 -0.0065679306 -2.1765746e-07 -5.1363952e-08 -5.0468633e-07 -9.6922086e-08 -0.0065679306 0 15827900 -0.0065679315 -0.0065679315 -2.156541e-07 -5.098032e-08 -4.9914828e-07 -9.6833712e-08 -0.0065679315 0 15828000 -0.0065679324 -0.0065679324 -2.136868e-07 -5.0602735e-08 -4.9371557e-07 -9.6742084e-08 -0.0065679324 0 15828100 -0.0065679333 -0.0065679333 -2.1175464e-07 -5.0231067e-08 -4.8838573e-07 -9.6647134e-08 -0.0065679333 0 15828200 -0.0065679341 -0.0065679341 -2.0985674e-07 -4.9865151e-08 -4.8315625e-07 -9.6548809e-08 -0.0065679341 0 15828300 -0.006567935 -0.006567935 -2.0799222e-07 -4.9504848e-08 -4.7802478e-07 -9.644704e-08 -0.006567935 0 15828370 -0.0065679356 -0.0065679356 -2.0670648e-07 -4.9255905e-08 -4.7448982e-07 -9.6373725e-08 -0.0065679356 0 Loop time of 43.7422 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656776353691 -0.00656793557943 -0.006567935588 Force two-norm initial, final = 2.53758e-05 2.92695e-06 Force max component initial, final = 2.05849e-05 6.52567e-07 Final line search alpha, max atom move = 1 6.52567e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.403 | 39.403 | 39.403 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0859 | 1.0859 | 1.0859 | 0.0 | 2.48 Output | 0.0034716 | 0.0034716 | 0.0034716 | 0.0 | 0.01 Modify | 0.088416 | 0.088416 | 0.088416 | 0.0 | 0.20 Other | | 3.161 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15828370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15828370 -0.0065689055 -0.0065689055 -0.001232548 0.0035979667 -0.0032006146 -0.0040949961 -0.0065689055 0 15828400 -0.0065689082 -0.0065689082 -1.7106937e-05 0.00071708033 -0.00045377546 -0.00031462569 -0.0065689082 0 15828500 -0.0065689102 -0.0065689102 -5.0207866e-07 2.2547988e-06 -3.3836998e-06 -3.7733497e-07 -0.0065689102 0 15828600 -0.0065689121 -0.0065689121 -4.9099239e-07 5.3602503e-07 -1.824278e-06 -1.8472425e-07 -0.0065689121 0 15828700 -0.006568914 -0.006568914 -4.8060328e-07 5.2103137e-07 -1.7840202e-06 -1.7882099e-07 -0.006568914 0 15828800 -0.0065689159 -0.0065689159 -4.7058631e-07 5.1080029e-07 -1.7490226e-06 -1.7353665e-07 -0.0065689159 0 15828900 -0.0065689177 -0.0065689177 -4.6092403e-07 5.0080691e-07 -1.7149384e-06 -1.6864063e-07 -0.0065689177 0 15829000 -0.0065689194 -0.0065689194 -4.5160059e-07 4.9103493e-07 -1.6817303e-06 -1.641064e-07 -0.0065689194 0 15829100 -0.0065689211 -0.0065689211 -4.4260093e-07 4.8148038e-07 -1.6493737e-06 -1.5990944e-07 -0.0065689211 0 15829200 -0.0065689228 -0.0065689228 -4.3391077e-07 4.7213927e-07 -1.6178447e-06 -1.5602688e-07 -0.0065689228 0 15829300 -0.0065689245 -0.0065689245 -4.2551655e-07 4.6300762e-07 -1.5871201e-06 -1.5243722e-07 -0.0065689245 0 15829400 -0.0065689261 -0.0065689261 -4.174054e-07 4.5408146e-07 -1.5571773e-06 -1.4912041e-07 -0.0065689261 0 15829500 -0.0065689277 -0.0065689277 -4.095651e-07 4.453568e-07 -1.5279945e-06 -1.4605763e-07 -0.0065689277 0 15829600 -0.0065689293 -0.0065689293 -4.0198403e-07 4.3682969e-07 -1.4995505e-06 -1.4323129e-07 -0.0065689293 0 15829700 -0.0065689308 -0.0065689308 -3.9465117e-07 4.2849616e-07 -1.4718247e-06 -1.4062495e-07 -0.0065689308 0 15829800 -0.0065689323 -0.0065689323 -3.8755602e-07 4.203523e-07 -1.4447972e-06 -1.3822319e-07 -0.0065689323 0 15829900 -0.0065689338 -0.0065689338 -3.806886e-07 4.1239422e-07 -1.4184484e-06 -1.360116e-07 -0.0065689338 0 15830000 -0.0065689352 -0.0065689352 -3.7403946e-07 4.0461804e-07 -1.3927597e-06 -1.3397673e-07 -0.0065689352 0 15830100 -0.0065689367 -0.0065689367 -3.6759955e-07 3.9701994e-07 -1.3677126e-06 -1.3210594e-07 -0.0065689367 0 15830200 -0.0065689381 -0.0065689381 -3.613603e-07 3.8959613e-07 -1.3432896e-06 -1.3038747e-07 -0.0065689381 0 15830300 -0.0065689395 -0.0065689395 -3.5531354e-07 3.8234285e-07 -1.3194732e-06 -1.288103e-07 -0.0065689395 0 15830400 -0.0065689408 -0.0065689408 -3.4945149e-07 3.7525642e-07 -1.2962468e-06 -1.2736413e-07 -0.0065689408 0 15830500 -0.0065689422 -0.0065689422 -3.4376675e-07 3.6833316e-07 -1.2735941e-06 -1.2603934e-07 -0.0065689422 0 15830600 -0.0065689435 -0.0065689435 -3.3825226e-07 3.6156948e-07 -1.2514993e-06 -1.2482694e-07 -0.0065689435 0 15830700 -0.0065689448 -0.0065689448 -3.3290129e-07 3.5496182e-07 -1.2299472e-06 -1.2371852e-07 -0.0065689448 0 15830800 -0.0065689461 -0.0065689461 -3.2770744e-07 3.4850668e-07 -1.2089227e-06 -1.2270625e-07 -0.0065689461 0 15830900 -0.0065689474 -0.0065689474 -3.226646e-07 3.422006e-07 -1.1884116e-06 -1.2178281e-07 -0.0065689474 0 15831000 -0.0065689486 -0.0065689486 -3.1776694e-07 3.3604019e-07 -1.1683996e-06 -1.2094138e-07 -0.0065689486 0 15831100 -0.0065689499 -0.0065689499 -3.130089e-07 3.3002213e-07 -1.1488733e-06 -1.2017554e-07 -0.0065689499 0 15831200 -0.0065689511 -0.0065689511 -3.0838518e-07 3.2414312e-07 -1.1298193e-06 -1.1947936e-07 -0.0065689511 0 15831300 -0.0065689523 -0.0065689523 -3.0389071e-07 3.1839994e-07 -1.1112248e-06 -1.188473e-07 -0.0065689523 0 15831400 -0.0065689535 -0.0065689535 -2.9952066e-07 3.1278943e-07 -1.0930772e-06 -1.1827416e-07 -0.0065689535 0 15831500 -0.0065689547 -0.0065689547 -2.952704e-07 3.073085e-07 -1.0753646e-06 -1.1775513e-07 -0.0065689547 0 15831600 -0.0065689558 -0.0065689558 -2.9113554e-07 3.0195408e-07 -1.058075e-06 -1.1728573e-07 -0.0065689558 0 15831700 -0.006568957 -0.006568957 -2.8711183e-07 2.9672319e-07 -1.0411969e-06 -1.1686174e-07 -0.006568957 0 15831800 -0.0065689581 -0.0065689581 -2.8319527e-07 2.9161289e-07 -1.0247194e-06 -1.1647929e-07 -0.0065689581 0 15831900 -0.0065689593 -0.0065689593 -2.79382e-07 2.8662033e-07 -1.0086316e-06 -1.1613475e-07 -0.0065689593 0 15832000 -0.0065689604 -0.0065689604 -2.7566832e-07 2.8174268e-07 -9.929229e-07 -1.1582473e-07 -0.0065689604 0 15832100 -0.0065689615 -0.0065689615 -2.720507e-07 2.7697718e-07 -9.775832e-07 -1.1554609e-07 -0.0065689615 0 15832200 -0.0065689625 -0.0065689625 -2.6852578e-07 2.7232114e-07 -9.6260255e-07 -1.1529592e-07 -0.0065689625 0 15832300 -0.0065689636 -0.0065689636 -2.6509031e-07 2.6777192e-07 -9.4797134e-07 -1.1507151e-07 -0.0065689636 0 15832400 -0.0065689647 -0.0065689647 -2.6174121e-07 2.6332693e-07 -9.3368021e-07 -1.1487036e-07 -0.0065689647 0 15832500 -0.0065689657 -0.0065689657 -2.5847552e-07 2.5898363e-07 -9.1972006e-07 -1.1469012e-07 -0.0065689657 0 15832600 -0.0065689668 -0.0065689668 -2.5529035e-07 2.5473959e-07 -9.0608205e-07 -1.1452859e-07 -0.0065689668 0 15832700 -0.0065689678 -0.0065689678 -2.5218303e-07 2.5059235e-07 -8.9275762e-07 -1.1438382e-07 -0.0065689678 0 15832800 -0.0065689688 -0.0065689688 -2.4915093e-07 2.4653955e-07 -8.7973842e-07 -1.1425392e-07 -0.0065689688 0 15832900 -0.0065689699 -0.0065689699 -2.4619154e-07 2.4257889e-07 -8.6701633e-07 -1.1413719e-07 -0.0065689699 0 15833000 -0.0065689709 -0.0065689709 -2.4330246e-07 2.387081e-07 -8.5458348e-07 -1.1403201e-07 -0.0065689709 0 15833100 -0.0065689719 -0.0065689719 -2.404814e-07 2.3492498e-07 -8.4243224e-07 -1.1393693e-07 -0.0065689719 0 15833200 -0.0065689728 -0.0065689728 -2.3772611e-07 2.3122738e-07 -8.3055513e-07 -1.1385058e-07 -0.0065689728 0 15833300 -0.0065689738 -0.0065689738 -2.350345e-07 2.2761319e-07 -8.1894496e-07 -1.1377173e-07 -0.0065689738 0 15833400 -0.0065689748 -0.0065689748 -2.3240451e-07 2.2408034e-07 -8.0759468e-07 -1.136992e-07 -0.0065689748 0 15833500 -0.0065689758 -0.0065689758 -2.2983419e-07 2.2062684e-07 -7.9649748e-07 -1.1363194e-07 -0.0065689758 0 15833600 -0.0065689767 -0.0065689767 -2.2732165e-07 2.1725072e-07 -7.8564669e-07 -1.1356898e-07 -0.0065689767 0 15833700 -0.0065689777 -0.0065689777 -2.2486509e-07 2.1395006e-07 -7.750359e-07 -1.1350942e-07 -0.0065689777 0 15833800 -0.0065689786 -0.0065689786 -2.2246274e-07 2.1072302e-07 -7.6465882e-07 -1.1345243e-07 -0.0065689786 0 15833900 -0.0065689795 -0.0065689795 -2.2011296e-07 2.0756773e-07 -7.5450935e-07 -1.1339727e-07 -0.0065689795 0 15834000 -0.0065689804 -0.0065689804 -2.1781412e-07 2.0448246e-07 -7.4458158e-07 -1.1334324e-07 -0.0065689804 0 15834100 -0.0065689814 -0.0065689814 -2.1556467e-07 2.0146545e-07 -7.3486973e-07 -1.1328973e-07 -0.0065689814 0 15834200 -0.0065689823 -0.0065689823 -2.1336312e-07 1.98515e-07 -7.2536822e-07 -1.1323615e-07 -0.0065689823 0 15834300 -0.0065689832 -0.0065689832 -2.1120804e-07 1.9562948e-07 -7.1607161e-07 -1.1318199e-07 -0.0065689832 0 15834400 -0.0065689841 -0.0065689841 -2.0909804e-07 1.9280726e-07 -7.069746e-07 -1.1312678e-07 -0.0065689841 0 15834500 -0.0065689849 -0.0065689849 -2.0703178e-07 1.9004679e-07 -6.9807204e-07 -1.1307009e-07 -0.0065689849 0 15834600 -0.0065689858 -0.0065689858 -2.05008e-07 1.8734652e-07 -6.8935895e-07 -1.1301156e-07 -0.0065689858 0 15834700 -0.0065689867 -0.0065689867 -2.0302544e-07 1.8470496e-07 -6.8083046e-07 -1.1295082e-07 -0.0065689867 0 15834800 -0.0065689876 -0.0065689876 -2.0108291e-07 1.8212067e-07 -6.7248184e-07 -1.1288756e-07 -0.0065689876 0 15834900 -0.0065689884 -0.0065689884 -1.9917927e-07 1.795922e-07 -6.6430849e-07 -1.1282153e-07 -0.0065689884 0 15835000 -0.0065689893 -0.0065689893 -1.9731341e-07 1.771182e-07 -6.5630596e-07 -1.1275245e-07 -0.0065689893 0 15835100 -0.0065689901 -0.0065689901 -1.9548424e-07 1.7469729e-07 -6.4846987e-07 -1.1268015e-07 -0.0065689901 0 15835200 -0.006568991 -0.006568991 -1.9369077e-07 1.7232817e-07 -6.4079604e-07 -1.1260442e-07 -0.006568991 0 15835300 -0.0065689918 -0.0065689918 -1.9193195e-07 1.7000957e-07 -6.3328032e-07 -1.1252509e-07 -0.0065689918 0 15835400 -0.0065689926 -0.0065689926 -1.9020686e-07 1.677402e-07 -6.2591875e-07 -1.1244204e-07 -0.0065689926 0 15835500 -0.0065689935 -0.0065689935 -1.8851456e-07 1.6551889e-07 -6.1870742e-07 -1.1235514e-07 -0.0065689935 0 15835600 -0.0065689943 -0.0065689943 -1.8685414e-07 1.6334443e-07 -6.1164255e-07 -1.1226429e-07 -0.0065689943 0 15835700 -0.0065689951 -0.0065689951 -1.8522475e-07 1.6121566e-07 -6.0472049e-07 -1.1216943e-07 -0.0065689951 0 15835800 -0.0065689959 -0.0065689959 -1.8362554e-07 1.5913148e-07 -5.9793764e-07 -1.1207045e-07 -0.0065689959 0 15835900 -0.0065689967 -0.0065689967 -1.820557e-07 1.5709076e-07 -5.9129053e-07 -1.1196734e-07 -0.0065689967 0 15836000 -0.0065689975 -0.0065689975 -1.8051446e-07 1.5509244e-07 -5.8477579e-07 -1.1186005e-07 -0.0065689975 0 15836100 -0.0065689983 -0.0065689983 -1.7900106e-07 1.5313549e-07 -5.7839012e-07 -1.1174855e-07 -0.0065689983 0 15836200 -0.0065689991 -0.0065689991 -1.7751476e-07 1.5121888e-07 -5.7213032e-07 -1.1163285e-07 -0.0065689991 0 15836300 -0.0065689999 -0.0065689999 -1.7605485e-07 1.4934164e-07 -5.6599328e-07 -1.1151292e-07 -0.0065689999 0 15836400 -0.0065690007 -0.0065690007 -1.7462068e-07 1.4750277e-07 -5.5997599e-07 -1.1138883e-07 -0.0065690007 0 15836500 -0.0065690014 -0.0065690014 -1.7321155e-07 1.4570137e-07 -5.5407547e-07 -1.1126053e-07 -0.0065690014 0 15836600 -0.0065690022 -0.0065690022 -1.7182683e-07 1.439365e-07 -5.482889e-07 -1.1112808e-07 -0.0065690022 0 15836700 -0.006569003 -0.006569003 -1.7046589e-07 1.4220728e-07 -5.4261346e-07 -1.109915e-07 -0.006569003 0 15836800 -0.0065690037 -0.0065690037 -1.6912814e-07 1.4051285e-07 -5.3704643e-07 -1.1085084e-07 -0.0065690037 0 15836900 -0.0065690045 -0.0065690045 -1.67813e-07 1.3885234e-07 -5.315852e-07 -1.1070615e-07 -0.0065690045 0 15837000 -0.0065690053 -0.0065690053 -1.6651991e-07 1.3722495e-07 -5.2622718e-07 -1.1055749e-07 -0.0065690053 0 15837100 -0.006569006 -0.006569006 -1.6524831e-07 1.3562986e-07 -5.209699e-07 -1.1040489e-07 -0.006569006 0 15837200 -0.0065690067 -0.0065690067 -1.6399767e-07 1.3406631e-07 -5.158109e-07 -1.1024843e-07 -0.0065690067 0 15837300 -0.0065690075 -0.0065690075 -1.627675e-07 1.3253352e-07 -5.1074783e-07 -1.1008818e-07 -0.0065690075 0 15837400 -0.0065690082 -0.0065690082 -1.6155728e-07 1.3103075e-07 -5.0577838e-07 -1.099242e-07 -0.0065690082 0 15837500 -0.006569009 -0.006569009 -1.6036653e-07 1.2955729e-07 -5.0090032e-07 -1.0975655e-07 -0.006569009 0 15837600 -0.0065690097 -0.0065690097 -1.5919479e-07 1.2811242e-07 -4.9611145e-07 -1.0958533e-07 -0.0065690097 0 15837700 -0.0065690104 -0.0065690104 -1.5804161e-07 1.2669546e-07 -4.9140968e-07 -1.0941061e-07 -0.0065690104 0 15837800 -0.0065690111 -0.0065690111 -1.5690654e-07 1.2530575e-07 -4.8679292e-07 -1.0923245e-07 -0.0065690111 0 15837900 -0.0065690118 -0.0065690118 -1.5578916e-07 1.2394263e-07 -4.8225916e-07 -1.0905095e-07 -0.0065690118 0 15838000 -0.0065690126 -0.0065690126 -1.5468905e-07 1.2260547e-07 -4.7780645e-07 -1.0886617e-07 -0.0065690126 0 15838100 -0.0065690133 -0.0065690133 -1.5360582e-07 1.2129366e-07 -4.7343289e-07 -1.0867822e-07 -0.0065690133 0 15838200 -0.006569014 -0.006569014 -1.5253906e-07 1.2000659e-07 -4.6913662e-07 -1.0848716e-07 -0.006569014 0 15838300 -0.0065690147 -0.0065690147 -1.5148841e-07 1.1874367e-07 -4.6491583e-07 -1.0829308e-07 -0.0065690147 0 15838370 -0.0065690151 -0.0065690151 -1.5076234e-07 1.1787371e-07 -4.6200524e-07 -1.0815548e-07 -0.0065690151 0 Loop time of 43.8179 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656890553727 -0.00656901514189 -0.00656901514885 Force two-norm initial, final = 1.72716e-05 2.6372e-06 Force max component initial, final = 1.08086e-05 5.38e-07 Final line search alpha, max atom move = 1 5.38e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0168 | 1.0168 | 1.0168 | 0.0 | 2.32 Output | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.05 Modify | 0.080042 | 0.080042 | 0.080042 | 0.0 | 0.18 Other | | 3.37 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15838370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15838370 -0.0065687638 -0.0065687638 0.00038519782 0.0030275825 -0.0028639385 0.00099194944 -0.0065687638 0 15838400 -0.006568765 -0.006568765 4.6723392e-06 0.00047800527 -0.00052224689 5.8258636e-05 -0.006568765 0 15838500 -0.0065687657 -0.0065687657 -1.0434806e-07 1.420277e-06 -1.5556353e-06 -1.7768584e-07 -0.0065687657 0 15838600 -0.0065687663 -0.0065687663 -1.0392524e-07 5.8237545e-08 -2.1455357e-07 -1.554597e-07 -0.0065687663 0 15838700 -0.006568767 -0.006568767 -1.0391375e-07 5.6582378e-08 -2.1481538e-07 -1.5350825e-07 -0.006568767 0 15838800 -0.0065687676 -0.0065687676 -1.0389339e-07 5.8590472e-08 -2.1852513e-07 -1.5174552e-07 -0.0065687676 0 15838900 -0.0065687682 -0.0065687682 -1.038632e-07 6.0527595e-08 -2.2208373e-07 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-1.3659686e-07 -0.0065687736 0 15839900 -0.0065687742 -0.0065687742 -1.030739e-07 7.5997499e-08 -2.4992432e-07 -1.3529487e-07 -0.0065687742 0 15840000 -0.0065687748 -0.0065687748 -1.0295156e-07 7.7204907e-08 -2.5203343e-07 -1.3402616e-07 -0.0065687748 0 15840100 -0.0065687754 -0.0065687754 -1.0282229e-07 7.8358777e-08 -2.5403609e-07 -1.3278955e-07 -0.0065687754 0 15840200 -0.006568776 -0.006568776 -1.0268628e-07 7.9460963e-08 -2.5593591e-07 -1.315839e-07 -0.006568776 0 15840300 -0.0065687765 -0.0065687765 -1.025438e-07 8.0513211e-08 -2.5773645e-07 -1.3040817e-07 -0.0065687765 0 15840400 -0.0065687771 -0.0065687771 -1.0239505e-07 8.1517263e-08 -2.5944111e-07 -1.2926129e-07 -0.0065687771 0 15840500 -0.0065687777 -0.0065687777 -1.0224024e-07 8.2474757e-08 -2.6105318e-07 -1.2814229e-07 -0.0065687777 0 15840600 -0.0065687783 -0.0065687783 -1.0207959e-07 8.3387283e-08 -2.6257585e-07 -1.2705021e-07 -0.0065687783 0 15840700 -0.0065687788 -0.0065687788 -1.0191332e-07 8.425641e-08 -2.6401223e-07 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-2.7758003e-07 -9.9498415e-08 -0.0065687978 0 15844400 -0.0065687983 -0.0065687983 -9.3341205e-08 9.6253375e-08 -2.7728987e-07 -9.8987123e-08 -0.0065687983 0 15844500 -0.0065687988 -0.0065687988 -9.307599e-08 9.6234831e-08 -2.7697883e-07 -9.848397e-08 -0.0065687988 0 15844600 -0.0065687993 -0.0065687993 -9.2810241e-08 9.6205783e-08 -2.7664776e-07 -9.7988744e-08 -0.0065687993 0 15844700 -0.0065687997 -0.0065687997 -9.2544024e-08 9.6166609e-08 -2.7629746e-07 -9.7501222e-08 -0.0065687997 0 15844800 -0.0065688002 -0.0065688002 -9.2277403e-08 9.6117713e-08 -2.7592872e-07 -9.7021202e-08 -0.0065688002 0 15844900 -0.0065688007 -0.0065688007 -9.2010442e-08 9.6059465e-08 -2.755423e-07 -9.6548496e-08 -0.0065688007 0 15845000 -0.0065688012 -0.0065688012 -9.1743196e-08 9.5992228e-08 -2.7513891e-07 -9.6082902e-08 -0.0065688012 0 15845100 -0.0065688017 -0.0065688017 -9.147572e-08 9.5916352e-08 -2.7471927e-07 -9.5624237e-08 -0.0065688017 0 15845200 -0.0065688021 -0.0065688021 -9.120807e-08 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9.3220564e-08 -2.6444145e-07 -8.8018339e-08 -0.0065688104 0 15847100 -0.0065688109 -0.0065688109 -8.6150301e-08 9.3029654e-08 -2.6381342e-07 -8.7667137e-08 -0.0065688109 0 15847200 -0.0065688113 -0.0065688113 -8.5888107e-08 9.2835249e-08 -2.631795e-07 -8.7320069e-08 -0.0065688113 0 15847300 -0.0065688118 -0.0065688118 -8.5626514e-08 9.2637506e-08 -2.6254001e-07 -8.6977038e-08 -0.0065688118 0 15847400 -0.0065688122 -0.0065688122 -8.5365548e-08 9.243659e-08 -2.6189528e-07 -8.6637956e-08 -0.0065688122 0 15847500 -0.0065688127 -0.0065688127 -8.510523e-08 9.2232643e-08 -2.612456e-07 -8.630273e-08 -0.0065688127 0 15847600 -0.0065688131 -0.0065688131 -8.4845585e-08 9.2025823e-08 -2.6059129e-07 -8.5971291e-08 -0.0065688131 0 15847700 -0.0065688135 -0.0065688135 -8.4586618e-08 9.1816278e-08 -2.599326e-07 -8.5643528e-08 -0.0065688135 0 15847800 -0.006568814 -0.006568814 -8.4328367e-08 9.1604122e-08 -2.5926984e-07 -8.531938e-08 -0.006568814 0 15847900 -0.0065688144 -0.0065688144 -8.4070834e-08 9.1389517e-08 -2.5860326e-07 -8.4998764e-08 -0.0065688144 0 15848000 -0.0065688148 -0.0065688148 -8.3814042e-08 9.1172575e-08 -2.5793311e-07 -8.4681593e-08 -0.0065688148 0 15848100 -0.0065688153 -0.0065688153 -8.3558016e-08 9.0953419e-08 -2.5725964e-07 -8.4367822e-08 -0.0065688153 0 15848200 -0.0065688157 -0.0065688157 -8.3302752e-08 9.0732177e-08 -2.5658309e-07 -8.4057347e-08 -0.0065688157 0 15848300 -0.0065688161 -0.0065688161 -8.3048283e-08 9.0508959e-08 -2.559037e-07 -8.375011e-08 -0.0065688161 0 15848370 -0.0065688164 -0.0065688164 -8.2870632e-08 9.035159e-08 -2.5542654e-07 -8.3536946e-08 -0.0065688164 0 Loop time of 43.8075 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656876379855 -0.00656881642089 -0.00656881642516 Force two-norm initial, final = 1.15832e-05 2.06742e-06 Force max component initial, final = 7.99045e-06 3.99624e-07 Final line search alpha, max atom move = 1 3.99624e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.194 | 39.194 | 39.194 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1385 | 1.1385 | 1.1385 | 0.0 | 2.60 Output | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Modify | 0.088311 | 0.088311 | 0.088311 | 0.0 | 0.20 Other | | 3.384 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15848370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15848370 -0.0065671301 -0.0065671301 0.0022584814 0.0021411174 -0.0023235835 0.0069579103 -0.0065671301 0 15848400 -0.0065671331 -0.0065671331 2.9758957e-05 0.00016125604 -0.00056912706 0.0004971479 -0.0065671331 0 15848500 -0.0065671349 -0.0065671349 1.0669734e-07 -5.4006031e-07 1.8014348e-06 -9.4128243e-07 -0.0065671349 0 15848600 -0.0065671366 -0.0065671366 1.0778368e-07 -1.3551843e-06 2.7636375e-06 -1.0851022e-06 -0.0065671366 0 15848700 -0.0065671381 -0.0065671381 1.0834107e-07 -1.3158879e-06 2.6844698e-06 -1.0435587e-06 -0.0065671381 0 15848800 -0.0065671397 -0.0065671397 1.0860235e-07 -1.2754637e-06 2.605285e-06 -1.0040142e-06 -0.0065671397 0 15848900 -0.0065671411 -0.0065671411 1.0859557e-07 -1.2364076e-06 2.528541e-06 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1.7463252e-07 -1.0458259e-07 -0.0065671832 0 15858000 -0.0065671834 -0.0065671834 -8.7724806e-09 -9.2139307e-08 1.688753e-07 -1.0305344e-07 -0.0065671834 0 15858100 -0.0065671836 -0.0065671836 -9.2759323e-09 -8.9527136e-08 1.6326224e-07 -1.015629e-07 -0.0065671836 0 15858200 -0.0065671838 -0.0065671838 -9.76689e-09 -8.6980271e-08 1.5778938e-07 -1.0010977e-07 -0.0065671838 0 15858300 -0.0065671841 -0.0065671841 -1.0245659e-08 -8.4496887e-08 1.5245283e-07 -9.8692924e-08 -0.0065671841 0 15858370 -0.0065671842 -0.0065671842 -1.0573699e-08 -8.2795331e-08 1.4879635e-07 -9.7722118e-08 -0.0065671842 0 Loop time of 43.673 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656713008012 -0.00656718421746 -0.00656718421964 Force two-norm initial, final = 2.06193e-05 1.47639e-06 Force max component initial, final = 1.83637e-05 2.87584e-07 Final line search alpha, max atom move = 1 2.87584e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.138 | 39.138 | 39.138 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1242 | 1.1242 | 1.1242 | 0.0 | 2.57 Output | 0.064466 | 0.064466 | 0.064466 | 0.0 | 0.15 Modify | 0.031326 | 0.031326 | 0.031326 | 0.0 | 0.07 Other | | 3.315 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15858370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15858370 -0.0065640837 -0.0065640837 0.0041028572 0.0010385013 -0.0016608373 0.012930908 -0.0065640837 0 15858400 -0.0065640925 -0.0065640925 5.465575e-05 -0.00018468898 -0.00058569463 0.00093435085 -0.0065640925 0 15858500 -0.0065640986 -0.0065640986 1.7288347e-07 -2.3838626e-06 6.1374343e-06 -3.2349212e-06 -0.0065640986 0 15858600 -0.0065641043 -0.0065641043 1.8609419e-07 -2.5745675e-06 6.611987e-06 -3.479137e-06 -0.0065641043 0 15858700 -0.0065641097 -0.0065641097 1.9816546e-07 -2.4931705e-06 6.4218435e-06 -3.3341766e-06 -0.0065641097 0 15858800 -0.0065641148 -0.0065641148 2.0878288e-07 -2.4138008e-06 6.2366857e-06 -3.1965363e-06 -0.0065641148 0 15858900 -0.0065641196 -0.0065641196 2.1806542e-07 -2.3374803e-06 6.0575906e-06 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-3.0323832e-07 -0.0065642226 0 15867100 -0.0065642229 -0.0065642229 7.9030609e-08 -2.9815009e-07 8.3261611e-07 -2.9737419e-07 -0.0065642229 0 15867200 -0.0065642232 -0.0065642232 7.749684e-08 -2.9238895e-07 8.1654619e-07 -2.9166672e-07 -0.0065642232 0 15867300 -0.0065642235 -0.0065642235 7.599547e-08 -2.8677075e-07 8.0086788e-07 -2.8611072e-07 -0.0065642235 0 15867400 -0.0065642238 -0.0065642238 7.4525816e-08 -2.8129129e-07 7.8556998e-07 -2.8070124e-07 -0.0065642238 0 15867500 -0.006564224 -0.006564224 7.3087217e-08 -2.759465e-07 7.7064165e-07 -2.754335e-07 -0.006564224 0 15867600 -0.0065642243 -0.0065642243 7.1679008e-08 -2.7073247e-07 7.5607241e-07 -2.7030292e-07 -0.0065642243 0 15867700 -0.0065642245 -0.0065642245 7.030053e-08 -2.6564538e-07 7.4185205e-07 -2.6530508e-07 -0.0065642245 0 15867800 -0.0065642248 -0.0065642248 6.895114e-08 -2.6068158e-07 7.2797075e-07 -2.6043575e-07 -0.0065642248 0 15867900 -0.0065642251 -0.0065642251 6.7630212e-08 -2.5583749e-07 7.1441896e-07 -2.5569083e-07 -0.0065642251 0 15868000 -0.0065642253 -0.0065642253 6.6337117e-08 -2.5110967e-07 7.0118742e-07 -2.510664e-07 -0.0065642253 0 15868100 -0.0065642255 -0.0065642255 6.5071228e-08 -2.4649481e-07 6.8826717e-07 -2.4655867e-07 -0.0065642255 0 15868200 -0.0065642258 -0.0065642258 6.3831963e-08 -2.4198966e-07 6.7564953e-07 -2.4216398e-07 -0.0065642258 0 15868300 -0.006564226 -0.006564226 6.2618699e-08 -2.3759113e-07 6.6332609e-07 -2.3787886e-07 -0.006564226 0 15868370 -0.0065642262 -0.0065642262 6.1784595e-08 -2.3457395e-07 6.5487036e-07 -2.3494262e-07 -0.0065642262 0 Loop time of 46.0644 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656408368248 -0.00656422618507 -0.00656422618738 Force two-norm initial, final = 3.54362e-05 1.52184e-06 Force max component initial, final = 3.41326e-05 2.70508e-07 Final line search alpha, max atom move = 1 2.70508e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.92 | 41.92 | 41.92 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82796 | 0.82796 | 0.82796 | 0.0 | 1.80 Output | 0.044177 | 0.044177 | 0.044177 | 0.0 | 0.10 Modify | 0.031627 | 0.031627 | 0.031627 | 0.0 | 0.07 Other | | 3.24 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15868370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15868370 -0.0065599813 -0.0065599813 0.0056197032 -0.00010833876 -0.00099147593 0.017958924 -0.0065599813 0 15868400 -0.0065599982 -0.0065599982 7.5666324e-05 -0.00049891466 -0.00057128633 0.0012972 -0.0065599982 0 15868500 -0.0065600105 -0.0065600105 2.607078e-07 -2.7467316e-06 1.0336696e-05 -6.8078409e-06 -0.0065600105 0 15868600 -0.0065600221 -0.0065600221 2.887521e-07 -2.3902229e-06 1.0311961e-05 -7.0554816e-06 -0.0065600221 0 15868700 -0.006560033 -0.006560033 3.1486394e-07 -2.3047534e-06 1.0005304e-05 -6.7559588e-06 -0.006560033 0 15868800 -0.0065600434 -0.0065600434 3.3793457e-07 -2.2232818e-06 9.7092508e-06 -6.4721653e-06 -0.0065600434 0 15868900 -0.0065600531 -0.0065600531 3.5821905e-07 -2.1454608e-06 9.4235015e-06 -6.2033835e-06 -0.0065600531 0 15869000 -0.0065600624 -0.0065600624 3.7595313e-07 -2.0710956e-06 9.147657e-06 -5.948702e-06 -0.0065600624 0 15869100 -0.0065600712 -0.0065600712 3.9135408e-07 -2.0000037e-06 8.8813357e-06 -5.7072697e-06 -0.0065600712 0 15869200 -0.0065600795 -0.0065600795 4.0462223e-07 -1.9320134e-06 8.6241719e-06 -5.4782918e-06 -0.0065600795 0 15869300 -0.0065600874 -0.0065600874 4.1594219e-07 -1.8669633e-06 8.3758156e-06 -5.2610257e-06 -0.0065600874 0 15869400 -0.0065600949 -0.0065600949 4.2548403e-07 -1.8047018e-06 8.1359315e-06 -5.0547775e-06 -0.0065600949 0 15869500 -0.0065601021 -0.0065601021 4.334045e-07 -1.7450863e-06 7.9041984e-06 -4.8588986e-06 -0.0065601021 0 15869600 -0.0065601089 -0.0065601089 4.3984795e-07 -1.6879824e-06 7.6803084e-06 -4.6727822e-06 -0.0065601089 0 15869700 -0.0065601153 -0.0065601153 4.4494732e-07 -1.6332636e-06 7.4639666e-06 -4.495861e-06 -0.0065601153 0 15869800 -0.0065601215 -0.0065601215 4.4882503e-07 -1.580811e-06 7.2548901e-06 -4.3276041e-06 -0.0065601215 0 15869900 -0.0065601273 -0.0065601273 4.5159375e-07 -1.5305121e-06 7.0528076e-06 -4.1675142e-06 -0.0065601273 0 15870000 -0.0065601329 -0.0065601329 4.533572e-07 -1.4822613e-06 6.8574591e-06 -4.0151262e-06 -0.0065601329 0 15870100 -0.0065601382 -0.0065601382 4.5421078e-07 -1.4359587e-06 6.6685949e-06 -3.8700039e-06 -0.0065601382 0 15870200 -0.0065601433 -0.0065601433 4.5424222e-07 -1.39151e-06 6.4859757e-06 -3.731739e-06 -0.0065601433 0 15870300 -0.0065601481 -0.0065601481 4.5353221e-07 -1.3488264e-06 6.3093716e-06 -3.5999486e-06 -0.0065601481 0 15870400 -0.0065601527 -0.0065601527 4.5215491e-07 -1.3078239e-06 6.1385623e-06 -3.4742736e-06 -0.0065601527 0 15870500 -0.0065601571 -0.0065601571 4.5017843e-07 -1.2684232e-06 5.9733359e-06 -3.3543774e-06 -0.0065601571 0 15870600 -0.0065601614 -0.0065601614 4.4766534e-07 -1.2305492e-06 5.8134893e-06 -3.239944e-06 -0.0065601614 0 15870700 -0.0065601654 -0.0065601654 4.4467307e-07 -1.1941311e-06 5.6588271e-06 -3.1306769e-06 -0.0065601654 0 15870800 -0.0065601693 -0.0065601693 4.4125431e-07 -1.1591016e-06 5.5091621e-06 -3.0262976e-06 -0.0065601693 0 15870900 -0.006560173 -0.006560173 4.3745737e-07 -1.1253974e-06 5.364314e-06 -2.9265445e-06 -0.006560173 0 15871000 -0.0065601765 -0.0065601765 4.3332654e-07 -1.0929583e-06 5.2241099e-06 -2.831172e-06 -0.0065601765 0 15871100 -0.00656018 -0.00656018 4.2890239e-07 -1.0617273e-06 5.0883835e-06 -2.7399491e-06 -0.00656018 0 15871200 -0.0065601832 -0.0065601832 4.2422203e-07 -1.0316505e-06 4.9569751e-06 -2.6526585e-06 -0.0065601832 0 15871300 -0.0065601864 -0.0065601864 4.1931943e-07 -1.0026766e-06 4.829731e-06 -2.569096e-06 -0.0065601864 0 15871400 -0.0065601894 -0.0065601894 4.1422562e-07 -9.7475731e-07 4.7065036e-06 -2.4890694e-06 -0.0065601894 0 15871500 -0.0065601923 -0.0065601923 4.0896896e-07 -9.4784643e-07 4.5871511e-06 -2.4123978e-06 -0.0065601923 0 15871600 -0.0065601951 -0.0065601951 4.0357529e-07 -9.2190031e-07 4.4715368e-06 -2.3389106e-06 -0.0065601951 0 15871700 -0.0065601978 -0.0065601978 3.980682e-07 -8.9687745e-07 4.3595296e-06 -2.2684475e-06 -0.0065601978 0 15871800 -0.0065602004 -0.0065602004 3.9246916e-07 -8.7273845e-07 4.2510032e-06 -2.2008573e-06 -0.0065602004 0 15871900 -0.0065602029 -0.0065602029 3.8679766e-07 -8.4944588e-07 4.1458361e-06 -2.1359972e-06 -0.0065602029 0 15872000 -0.0065602053 -0.0065602053 3.8107147e-07 -8.2696411e-07 4.0439115e-06 -2.073733e-06 -0.0065602053 0 15872100 -0.0065602076 -0.0065602076 3.7530665e-07 -8.052593e-07 3.945117e-06 -2.0139377e-06 -0.0065602076 0 15872200 -0.0065602098 -0.0065602098 3.6951777e-07 -7.8429928e-07 3.8493443e-06 -1.9564917e-06 -0.0065602098 0 15872300 -0.006560212 -0.006560212 3.6371803e-07 -7.6405333e-07 3.7564893e-06 -1.9012819e-06 -0.006560212 0 15872400 -0.0065602141 -0.0065602141 3.5791929e-07 -7.4449233e-07 3.6664519e-06 -1.8482017e-06 -0.0065602141 0 15872500 -0.0065602161 -0.0065602161 3.5213228e-07 -7.2558848e-07 3.5791355e-06 -1.7971501e-06 -0.0065602161 0 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-0.0065602617 1.8429424e-07 -3.1988178e-07 1.6323894e-06 -7.5962493e-07 -0.0065602617 0 15876300 -0.0065602625 -0.0065602625 1.8120232e-07 -3.1386662e-07 1.6025027e-06 -7.450291e-07 -0.0065602625 0 15876400 -0.0065602632 -0.0065602632 1.781766e-07 -3.0800957e-07 1.5733748e-06 -7.3083544e-07 -0.0065602632 0 15876500 -0.0065602639 -0.0065602639 1.7521578e-07 -3.0230559e-07 1.5449829e-06 -7.1702996e-07 -0.0065602639 0 15876600 -0.0065602646 -0.0065602646 1.7231859e-07 -2.9674978e-07 1.5173048e-06 -7.0359922e-07 -0.0065602646 0 15876700 -0.0065602653 -0.0065602653 1.6948374e-07 -2.9133744e-07 1.490319e-06 -6.9053034e-07 -0.0065602653 0 15876800 -0.006560266 -0.006560266 1.6670997e-07 -2.8606407e-07 1.4640049e-06 -6.7781097e-07 -0.006560266 0 15876900 -0.0065602667 -0.0065602667 1.6399601e-07 -2.8092529e-07 1.4383426e-06 -6.6542925e-07 -0.0065602667 0 15877000 -0.0065602674 -0.0065602674 1.6134058e-07 -2.7591691e-07 1.4133125e-06 -6.5337383e-07 -0.0065602674 0 15877100 -0.006560268 -0.006560268 1.5874245e-07 -2.7103486e-07 1.388896e-06 -6.4163378e-07 -0.006560268 0 15877200 -0.0065602687 -0.0065602687 1.5620039e-07 -2.6627524e-07 1.365075e-06 -6.3019862e-07 -0.0065602687 0 15877300 -0.0065602693 -0.0065602693 1.5371315e-07 -2.6163429e-07 1.341832e-06 -6.1905829e-07 -0.0065602693 0 15877400 -0.0065602699 -0.0065602699 1.5127955e-07 -2.5710834e-07 1.3191501e-06 -6.0820313e-07 -0.0065602699 0 15877500 -0.0065602705 -0.0065602705 1.4889837e-07 -2.5269394e-07 1.2970129e-06 -5.9762386e-07 -0.0065602705 0 15877600 -0.0065602711 -0.0065602711 1.4656845e-07 -2.4838766e-07 1.2754046e-06 -5.8731153e-07 -0.0065602711 0 15877700 -0.0065602717 -0.0065602717 1.4428863e-07 -2.4418625e-07 1.2543097e-06 -5.7725757e-07 -0.0065602717 0 15877800 -0.0065602723 -0.0065602723 1.4205775e-07 -2.4008655e-07 1.2337135e-06 -5.6745375e-07 -0.0065602723 0 15877900 -0.0065602728 -0.0065602728 1.3987471e-07 -2.3608553e-07 1.2136017e-06 -5.5789208e-07 -0.0065602728 0 15878000 -0.0065602734 -0.0065602734 1.3773839e-07 -2.3218024e-07 1.1939604e-06 -5.4856497e-07 -0.0065602734 0 15878100 -0.0065602739 -0.0065602739 1.356477e-07 -2.2836785e-07 1.174776e-06 -5.3946506e-07 -0.0065602739 0 15878200 -0.0065602745 -0.0065602745 1.3360159e-07 -2.2464561e-07 1.1560356e-06 -5.3058525e-07 -0.0065602745 0 15878300 -0.006560275 -0.006560275 1.31599e-07 -2.210109e-07 1.1377267e-06 -5.2191876e-07 -0.006560275 0 15878370 -0.0065602754 -0.0065602754 1.3022254e-07 -2.185173e-07 1.1251605e-06 -5.1597561e-07 -0.0065602754 0 Loop time of 46.358 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655998128238 -0.00656027535675 -0.00656027536194 Force two-norm initial, final = 4.88404e-05 2.27706e-06 Force max component initial, final = 4.74167e-05 5.68405e-07 Final line search alpha, max atom move = 1 5.68405e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.649 | 41.649 | 41.649 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89463 | 0.89463 | 0.89463 | 0.0 | 1.93 Output | 0.02585 | 0.02585 | 0.02585 | 0.0 | 0.06 Modify | 0.01167 | 0.01167 | 0.01167 | 0.0 | 0.03 Other | | 3.776 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15878370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15878370 -0.0065553138 -0.0065553138 0.0066143183 -0.0011187017 -0.00041633359 0.02137799 -0.0065553138 0 15878400 -0.006555338 -0.006555338 9.0196455e-05 -0.00073420349 -0.00053278024 0.0015375731 -0.006555338 0 15878500 -0.0065553561 -0.0065553561 5.0919796e-07 -1.2131866e-06 1.3361034e-05 -1.0620253e-05 -0.0065553561 0 15878600 -0.006555373 -0.006555373 5.4359133e-07 -4.9450709e-07 1.2922706e-05 -1.0797425e-05 -0.006555373 0 15878700 -0.006555389 -0.006555389 5.7562189e-07 -4.6146431e-07 1.2527101e-05 -1.0338771e-05 -0.006555389 0 15878800 -0.0065554042 -0.0065554042 6.0339465e-07 -4.3182609e-07 1.2146789e-05 -9.9047789e-06 -0.0065554042 0 15878900 -0.0065554186 -0.0065554186 6.2728792e-07 -4.0426793e-07 1.178034e-05 -9.4942081e-06 -0.0065554186 0 15879000 -0.0065554322 -0.0065554322 6.4765058e-07 -3.7863471e-07 1.1427183e-05 -9.1055963e-06 -0.0065554322 0 15879100 -0.0065554451 -0.0065554451 6.6480286e-07 -3.5478569e-07 1.1086776e-05 -8.7375816e-06 -0.0065554451 0 15879200 -0.0065554573 -0.0065554573 6.7903868e-07 -3.3259077e-07 1.0758602e-05 -8.388895e-06 -0.0065554573 0 15879300 -0.006555469 -0.006555469 6.9062776e-07 -3.1192964e-07 1.0442167e-05 -8.058354e-06 -0.006555469 0 15879400 -0.0065554801 -0.0065554801 6.9981756e-07 -2.9269103e-07 1.0136999e-05 -7.7448556e-06 -0.0065554801 0 15879500 -0.0065554906 -0.0065554906 7.0683507e-07 -2.7477207e-07 9.8426488e-06 -7.4473715e-06 -0.0065554906 0 15879600 -0.0065555006 -0.0065555006 7.1188846e-07 -2.5807751e-07 9.5586846e-06 -7.1649417e-06 -0.0065555006 0 15879700 -0.0065555102 -0.0065555102 7.1516858e-07 -2.4251927e-07 9.2846955e-06 -6.8966705e-06 -0.0065555102 0 15879800 -0.0065555193 -0.0065555193 7.1685036e-07 -2.2801579e-07 9.0202881e-06 -6.6417212e-06 -0.0065555193 0 15879900 -0.0065555279 -0.0065555279 7.1709408e-07 -2.1449158e-07 8.765086e-06 -6.3993122e-06 -0.0065555279 0 15880000 -0.0065555362 -0.0065555362 7.1604655e-07 -2.0187676e-07 8.5187297e-06 -6.1687132e-06 -0.0065555362 0 15880100 -0.0065555442 -0.0065555442 7.1384219e-07 -1.9010658e-07 8.2808746e-06 -5.9492414e-06 -0.0065555442 0 15880200 -0.0065555517 -0.0065555517 7.1060403e-07 -1.791211e-07 8.0511913e-06 -5.7402582e-06 -0.0065555517 0 15880300 -0.006555559 -0.006555559 7.0644462e-07 -1.6886477e-07 7.8293645e-06 -5.5411659e-06 -0.006555559 0 15880400 -0.0065555659 -0.0065555659 7.0146688e-07 -1.5928613e-07 7.6150922e-06 -5.3514054e-06 -0.0065555659 0 15880500 -0.0065555725 -0.0065555725 6.9576487e-07 -1.5033746e-07 7.408085e-06 -5.1704529e-06 -0.0065555725 0 15880600 -0.0065555789 -0.0065555789 6.8942449e-07 -1.4197456e-07 7.2080661e-06 -4.997818e-06 -0.0065555789 0 15880700 -0.006555585 -0.006555585 6.8252418e-07 -1.3415644e-07 7.0147699e-06 -4.833041e-06 -0.006555585 0 15880800 -0.0065555909 -0.0065555909 6.7513547e-07 -1.2684508e-07 6.8279423e-06 -4.6756908e-06 -0.0065555909 0 15880900 -0.0065555965 -0.0065555965 6.6732358e-07 -1.2000523e-07 6.6473394e-06 -4.5253634e-06 -0.0065555965 0 15881000 -0.0065556019 -0.0065556019 6.5914791e-07 -1.1360419e-07 6.4727275e-06 -4.3816795e-06 -0.0065556019 0 15881100 -0.0065556072 -0.0065556072 6.5066253e-07 -1.0761161e-07 6.3038826e-06 -4.2442834e-06 -0.0065556072 0 15881200 -0.0065556122 -0.0065556122 6.4191659e-07 -1.0199933e-07 6.1405898e-06 -4.1128407e-06 -0.0065556122 0 15881300 -0.006555617 -0.006555617 6.3295473e-07 -9.6741247e-08 5.9826431e-06 -3.9870377e-06 -0.006555617 0 15881400 -0.0065556217 -0.0065556217 6.2381749e-07 -9.1813071e-08 5.8298447e-06 -3.8665792e-06 -0.0065556217 0 15881500 -0.0065556262 -0.0065556262 6.1454154e-07 -8.7192292e-08 5.682005e-06 -3.7511881e-06 -0.0065556262 0 15881600 -0.0065556305 -0.0065556305 6.0516014e-07 -8.2857997e-08 5.5389419e-06 -3.6406035e-06 -0.0065556305 0 15881700 -0.0065556347 -0.0065556347 5.9570331e-07 -7.8790754e-08 5.4004807e-06 -3.53458e-06 -0.0065556347 0 15881800 -0.0065556387 -0.0065556387 5.8619814e-07 -7.497251e-08 5.2664536e-06 -3.4328867e-06 -0.0065556387 0 15881900 -0.0065556426 -0.0065556426 5.7666904e-07 -7.1386499e-08 5.1366997e-06 -3.335306e-06 -0.0065556426 0 15882000 -0.0065556464 -0.0065556464 5.6713794e-07 -6.8017141e-08 5.0110642e-06 -3.2416332e-06 -0.0065556464 0 15882100 -0.0065556501 -0.0065556501 5.5762453e-07 -6.4849944e-08 4.8893987e-06 -3.1516752e-06 -0.0065556501 0 15882200 -0.0065556536 -0.0065556536 5.4814641e-07 -6.1871454e-08 4.7715606e-06 -3.0652499e-06 -0.0065556536 0 15882300 -0.0065556571 -0.0065556571 5.3871931e-07 -5.9069128e-08 4.6574127e-06 -2.9821856e-06 -0.0065556571 0 15882400 -0.0065556604 -0.0065556604 5.2935721e-07 -5.6431341e-08 4.5468234e-06 -2.9023204e-06 -0.0065556604 0 15882500 -0.0065556636 -0.0065556636 5.2007252e-07 -5.3947229e-08 4.4396661e-06 -2.8255014e-06 -0.0065556636 0 15882600 -0.0065556668 -0.0065556668 5.1087616e-07 -5.1606746e-08 4.3358194e-06 -2.7515841e-06 -0.0065556668 0 15882700 -0.0065556698 -0.0065556698 5.017778e-07 -4.9400483e-08 4.2351662e-06 -2.6804323e-06 -0.0065556698 0 15882800 -0.0065556728 -0.0065556728 4.9278583e-07 -4.731972e-08 4.1375941e-06 -2.6119169e-06 -0.0065556728 0 15882900 -0.0065556757 -0.0065556757 4.8390759e-07 -4.5356332e-08 4.0429952e-06 -2.5459161e-06 -0.0065556757 0 15883000 -0.0065556785 -0.0065556785 4.7514939e-07 -4.3502746e-08 3.9512655e-06 -2.4823146e-06 -0.0065556785 0 15883100 -0.0065556812 -0.0065556812 4.6651663e-07 -4.1751911e-08 3.8623051e-06 -2.4210032e-06 -0.0065556812 0 15883200 -0.0065556839 -0.0065556839 4.580139e-07 -4.0097258e-08 3.7760178e-06 -2.3618789e-06 -0.0065556839 0 15883300 -0.0065556865 -0.0065556865 4.4964499e-07 -3.8532676e-08 3.6923113e-06 -2.3048436e-06 -0.0065556865 0 15883400 -0.006555689 -0.006555689 4.4141305e-07 -3.7052454e-08 3.6110965e-06 -2.2498049e-06 -0.006555689 0 15883500 -0.0065556914 -0.0065556914 4.3332058e-07 -3.5651277e-08 3.5322879e-06 -2.1966749e-06 -0.0065556914 0 15883600 -0.0065556938 -0.0065556938 4.2536954e-07 -3.4324184e-08 3.455803e-06 -2.1453702e-06 -0.0065556938 0 15883700 -0.0065556962 -0.0065556962 4.1756134e-07 -3.3066573e-08 3.3815627e-06 -2.0958121e-06 -0.0065556962 0 15883800 -0.0065556984 -0.0065556984 4.0989698e-07 -3.1874112e-08 3.3094905e-06 -2.0479255e-06 -0.0065556984 0 15883900 -0.0065557007 -0.0065557007 4.0237701e-07 -3.0742799e-08 3.2395131e-06 -2.0016393e-06 -0.0065557007 0 15884000 -0.0065557028 -0.0065557028 3.9500162e-07 -2.9668858e-08 3.1715597e-06 -1.9568859e-06 -0.0065557028 0 15884100 -0.006555705 -0.006555705 3.8777068e-07 -2.8648802e-08 3.1055621e-06 -1.9136012e-06 -0.006555705 0 15884200 -0.006555707 -0.006555707 3.8068373e-07 -2.7679348e-08 3.0414548e-06 -1.8717243e-06 -0.006555707 0 15884300 -0.0065557091 -0.0065557091 3.7374006e-07 -2.6757456e-08 2.9791746e-06 -1.831197e-06 -0.0065557091 0 15884400 -0.0065557111 -0.0065557111 3.6693872e-07 -2.5880259e-08 2.9186607e-06 -1.7919643e-06 -0.0065557111 0 15884500 -0.006555713 -0.006555713 3.6027855e-07 -2.5045097e-08 2.8598544e-06 -1.7539737e-06 -0.006555713 0 15884600 -0.0065557149 -0.0065557149 3.537582e-07 -2.4249477e-08 2.8026993e-06 -1.7171752e-06 -0.0065557149 0 15884700 -0.0065557168 -0.0065557168 3.4737615e-07 -2.3491068e-08 2.7471409e-06 -1.6815214e-06 -0.0065557168 0 15884800 -0.0065557186 -0.0065557186 3.4113075e-07 -2.27677e-08 2.6931268e-06 -1.6469669e-06 -0.0065557186 0 15884900 -0.0065557204 -0.0065557204 3.3502022e-07 -2.2077331e-08 2.6406065e-06 -1.6134685e-06 -0.0065557204 0 15885000 -0.0065557221 -0.0065557221 3.2904266e-07 -2.1418054e-08 2.5895311e-06 -1.5809851e-06 -0.0065557221 0 15885100 -0.0065557239 -0.0065557239 3.2319609e-07 -2.0788088e-08 2.5398539e-06 -1.5494775e-06 -0.0065557239 0 15885200 -0.0065557255 -0.0065557255 3.1747845e-07 -2.0185759e-08 2.4915294e-06 -1.5189083e-06 -0.0065557255 0 15885300 -0.0065557272 -0.0065557272 3.1188759e-07 -1.9609518e-08 2.444514e-06 -1.4892417e-06 -0.0065557272 0 15885400 -0.0065557288 -0.0065557288 3.0642135e-07 -1.9057892e-08 2.3987657e-06 -1.4604437e-06 -0.0065557288 0 15885500 -0.0065557304 -0.0065557304 3.0107748e-07 -1.8529517e-08 2.3542437e-06 -1.4324818e-06 -0.0065557304 0 15885600 -0.006555732 -0.006555732 2.9585375e-07 -1.8023097e-08 2.310909e-06 -1.4053247e-06 -0.006555732 0 15885700 -0.0065557335 -0.0065557335 2.9074785e-07 -1.7537431e-08 2.2687239e-06 -1.3789429e-06 -0.0065557335 0 15885800 -0.006555735 -0.006555735 2.8575747e-07 -1.7071399e-08 2.2276517e-06 -1.3533079e-06 -0.006555735 0 15885900 -0.0065557365 -0.0065557365 2.808803e-07 -1.6623937e-08 2.1876574e-06 -1.3283926e-06 -0.0065557365 0 15886000 -0.0065557379 -0.0065557379 2.7611403e-07 -1.619404e-08 2.1487071e-06 -1.304171e-06 -0.0065557379 0 15886100 -0.0065557394 -0.0065557394 2.7145633e-07 -1.5780783e-08 2.110768e-06 -1.2806182e-06 -0.0065557394 0 15886200 -0.0065557408 -0.0065557408 2.6690489e-07 -1.5383306e-08 2.0738085e-06 -1.2577105e-06 -0.0065557408 0 15886300 -0.0065557421 -0.0065557421 2.624574e-07 -1.5000762e-08 2.0377981e-06 -1.2354252e-06 -0.0065557421 0 15886400 -0.0065557435 -0.0065557435 2.5811158e-07 -1.4632411e-08 2.0027075e-06 -1.2137403e-06 -0.0065557435 0 15886500 -0.0065557448 -0.0065557448 2.5386517e-07 -1.4277492e-08 1.968508e-06 -1.192635e-06 -0.0065557448 0 15886600 -0.0065557461 -0.0065557461 2.497159e-07 -1.3935348e-08 1.9351724e-06 -1.1720894e-06 -0.0065557461 0 15886700 -0.0065557474 -0.0065557474 2.4566157e-07 -1.3605324e-08 1.9026741e-06 -1.1520841e-06 -0.0065557474 0 15886800 -0.0065557487 -0.0065557487 2.4169998e-07 -1.3286823e-08 1.8709876e-06 -1.1326008e-06 -0.0065557487 0 15886900 -0.00655575 -0.00655575 2.3782896e-07 -1.2979275e-08 1.840088e-06 -1.1136219e-06 -0.00655575 0 15887000 -0.0065557512 -0.0065557512 2.3404638e-07 -1.268214e-08 1.8099516e-06 -1.0951303e-06 -0.0065557512 0 15887100 -0.0065557524 -0.0065557524 2.3035013e-07 -1.2394921e-08 1.7805553e-06 -1.07711e-06 -0.0065557524 0 15887200 -0.0065557536 -0.0065557536 2.2673815e-07 -1.2117153e-08 1.7518768e-06 -1.0595452e-06 -0.0065557536 0 15887300 -0.0065557548 -0.0065557548 2.232084e-07 -1.1848371e-08 1.7238946e-06 -1.042421e-06 -0.0065557548 0 15887400 -0.0065557559 -0.0065557559 2.1975889e-07 -1.1588175e-08 1.6965879e-06 -1.025723e-06 -0.0065557559 0 15887500 -0.0065557571 -0.0065557571 2.1638765e-07 -1.133615e-08 1.6699365e-06 -1.0094374e-06 -0.0065557571 0 15887600 -0.0065557582 -0.0065557582 2.1309277e-07 -1.1091934e-08 1.6439211e-06 -9.9355087e-07 -0.0065557582 0 15887700 -0.0065557593 -0.0065557593 2.0987236e-07 -1.0855164e-08 1.6185229e-06 -9.7805066e-07 -0.0065557593 0 15887800 -0.0065557604 -0.0065557604 2.0672457e-07 -1.0625508e-08 1.5937237e-06 -9.629245e-07 -0.0065557604 0 15887900 -0.0065557614 -0.0065557614 2.0364759e-07 -1.0402653e-08 1.569506e-06 -9.4816057e-07 -0.0065557614 0 15888000 -0.0065557625 -0.0065557625 2.0063967e-07 -1.0186304e-08 1.5458528e-06 -9.337475e-07 -0.0065557625 0 15888100 -0.0065557635 -0.0065557635 1.9769904e-07 -9.9761811e-09 1.5227477e-06 -9.196744e-07 -0.0065557635 0 15888200 -0.0065557646 -0.0065557646 1.9482404e-07 -9.7720137e-09 1.5001748e-06 -9.0593071e-07 -0.0065557646 0 15888300 -0.0065557656 -0.0065557656 1.92013e-07 -9.5735471e-09 1.4781189e-06 -8.9250632e-07 -0.0065557656 0 15888370 -0.0065557663 -0.0065557663 1.9008247e-07 -9.4378844e-09 1.4629793e-06 -8.8329398e-07 -0.0065557663 0 Loop time of 46.4969 on 1 procs for 10000 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655531382557 -0.00655576627676 -0.00655576628674 Force two-norm initial, final = 5.82181e-05 3.15793e-06 Force max component initial, final = 5.64641e-05 8.12627e-07 Final line search alpha, max atom move = 1 8.12627e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.081 | 42.081 | 42.081 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1945 | 1.1945 | 1.1945 | 0.0 | 2.57 Output | 0.064993 | 0.064993 | 0.064993 | 0.0 | 0.14 Modify | 0.011394 | 0.011394 | 0.011394 | 0.0 | 0.02 Other | | 3.145 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15888370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15888370 -0.0065505412 -0.0065505412 0.0070436078 -0.0018680978 1.2371971e-05 0.022986549 -0.0065505412 0 15888400 -0.0065505695 -0.0065505695 9.7379989e-05 -0.00087197568 -0.00047998224 0.0016440979 -0.0065505695 0 15888500 -0.0065505909 -0.0065505909 9.2151911e-07 1.5382289e-06 1.4768481e-05 -1.3542153e-05 -0.0065505909 0 15888600 -0.006550611 -0.006550611 9.4889736e-07 2.4192034e-06 1.4056221e-05 -1.3628733e-05 -0.006550611 0 15888700 -0.00655063 -0.00655063 9.7417779e-07 2.3609123e-06 1.3618769e-05 -1.3057148e-05 -0.00655063 0 15888800 -0.0065506481 -0.0065506481 9.9491338e-07 2.3020721e-06 1.3199215e-05 -1.2516546e-05 -0.0065506481 0 15888900 -0.0065506652 -0.0065506652 1.011539e-06 2.2445097e-06 1.2795385e-05 -1.2005278e-05 -0.0065506652 0 15889000 -0.0065506814 -0.0065506814 1.0244543e-06 2.1882392e-06 1.240661e-05 -1.1521487e-05 -0.0065506814 0 15889100 -0.0065506968 -0.0065506968 1.0340246e-06 2.133265e-06 1.2032257e-05 -1.1063448e-05 -0.0065506968 0 15889200 -0.0065507115 -0.0065507115 1.0405839e-06 2.0795875e-06 1.1671721e-05 -1.0629556e-05 -0.0065507115 0 15889300 -0.0065507254 -0.0065507254 1.0444373e-06 2.0272031e-06 1.1324426e-05 -1.0218317e-05 -0.0065507254 0 15889400 -0.0065507387 -0.0065507387 1.0458634e-06 1.9761048e-06 1.0989824e-05 -9.8283386e-06 -0.0065507387 0 15889500 -0.0065507513 -0.0065507513 1.0451166e-06 1.926283e-06 1.0667391e-05 -9.4583245e-06 -0.0065507513 0 15889600 -0.0065507634 -0.0065507634 1.0424292e-06 1.8777251e-06 1.0356629e-05 -9.1070665e-06 -0.0065507634 0 15889700 -0.0065507749 -0.0065507749 1.038013e-06 1.8304167e-06 1.005706e-05 -8.773438e-06 -0.0065507749 0 15889800 -0.0065507859 -0.0065507859 1.0320612e-06 1.7843413e-06 9.7682302e-06 -8.4563881e-06 -0.0065507859 0 15889900 -0.0065507965 -0.0065507965 1.0247499e-06 1.7394808e-06 9.4897049e-06 -8.154936e-06 -0.0065507965 0 15890000 -0.0065508065 -0.0065508065 1.0162396e-06 1.6958156e-06 9.2210693e-06 -7.8681661e-06 -0.0065508065 0 15890100 -0.0065508162 -0.0065508162 1.0066764e-06 1.6533251e-06 8.9619274e-06 -7.5952233e-06 -0.0065508162 0 15890200 -0.0065508254 -0.0065508254 9.9619313e-07 1.6119875e-06 8.7119003e-06 -7.3353085e-06 -0.0065508254 0 15890300 -0.0065508343 -0.0065508343 9.8491071e-07 1.5717806e-06 8.4706262e-06 -7.0876747e-06 -0.0065508343 0 15890400 -0.0065508428 -0.0065508428 9.7293893e-07 1.5326812e-06 8.237759e-06 -6.8516234e-06 -0.0065508428 0 15890500 -0.0065508509 -0.0065508509 9.6037748e-07 1.4946656e-06 8.0129678e-06 -6.626501e-06 -0.0065508509 0 15890600 -0.0065508588 -0.0065508588 9.4731679e-07 1.4577101e-06 7.795936e-06 -6.4116957e-06 -0.0065508588 0 15890700 -0.0065508663 -0.0065508663 9.3383877e-07 1.4217903e-06 7.5863607e-06 -6.2066347e-06 -0.0065508663 0 15890800 -0.0065508736 -0.0065508736 9.2001761e-07 1.386882e-06 7.3839521e-06 -6.0107813e-06 -0.0065508736 0 15890900 -0.0065508806 -0.0065508806 9.0592034e-07 1.3529608e-06 7.1884328e-06 -5.8236325e-06 -0.0065508806 0 15891000 -0.0065508874 -0.0065508874 8.9160751e-07 1.3200022e-06 6.9995371e-06 -5.6447168e-06 -0.0065508874 0 15891100 -0.0065508939 -0.0065508939 8.7713369e-07 1.287982e-06 6.8170108e-06 -5.4735917e-06 -0.0065508939 0 15891200 -0.0065509002 -0.0065509002 8.6254801e-07 1.2568759e-06 6.6406102e-06 -5.3098421e-06 -0.0065509002 0 15891300 -0.0065509063 -0.0065509063 8.4789465e-07 1.2266602e-06 6.470102e-06 -5.1530782e-06 -0.0065509063 0 15891400 -0.0065509122 -0.0065509122 8.332132e-07 1.1973111e-06 6.3052626e-06 -5.0029341e-06 -0.0065509122 0 15891500 -0.0065509179 -0.0065509179 8.185391e-07 1.1688051e-06 6.1458777e-06 -4.8590656e-06 -0.0065509179 0 15891600 -0.0065509234 -0.0065509234 8.0390401e-07 1.1411193e-06 5.9917421e-06 -4.7211493e-06 -0.0065509234 0 15891700 -0.0065509287 -0.0065509287 7.8933613e-07 1.1142308e-06 5.8426588e-06 -4.5888813e-06 -0.0065509287 0 15891800 -0.0065509339 -0.0065509339 7.7486045e-07 1.0881174e-06 5.6984391e-06 -4.4619752e-06 -0.0065509339 0 15891900 -0.0065509389 -0.0065509389 7.604991e-07 1.0627571e-06 5.5589019e-06 -4.3401617e-06 -0.0065509389 0 15892000 -0.0065509438 -0.0065509438 7.4627162e-07 1.0381285e-06 5.4238736e-06 -4.2231872e-06 -0.0065509438 0 15892100 -0.0065509485 -0.0065509485 7.3219512e-07 1.0142103e-06 5.2931877e-06 -4.1108127e-06 -0.0065509485 0 15892200 -0.0065509531 -0.0065509531 7.1828451e-07 9.9098209e-07 5.1666843e-06 -4.0028129e-06 -0.0065509531 0 15892300 -0.0065509576 -0.0065509576 7.0455278e-07 9.6842357e-07 5.0442102e-06 -3.8989754e-06 -0.0065509576 0 15892400 -0.0065509619 -0.0065509619 6.9101106e-07 9.4651506e-07 4.9256181e-06 -3.7990999e-06 -0.0065509619 0 15892500 -0.0065509661 -0.0065509661 6.7766888e-07 9.2523729e-07 4.8107667e-06 -3.7029973e-06 -0.0065509661 0 15892600 -0.0065509703 -0.0065509703 6.6453428e-07 9.0457149e-07 4.6995204e-06 -3.610489e-06 -0.0065509703 0 15892700 -0.0065509743 -0.0065509743 6.5161396e-07 8.8449935e-07 4.591749e-06 -3.5214065e-06 -0.0065509743 0 15892800 -0.0065509782 -0.0065509782 6.3891338e-07 8.6500301e-07 4.4873274e-06 -3.4355902e-06 -0.0065509782 0 15892900 -0.006550982 -0.006550982 6.2643694e-07 8.4606509e-07 4.3861354e-06 -3.3528897e-06 -0.006550982 0 15893000 -0.0065509857 -0.0065509857 6.1418802e-07 8.2766869e-07 4.2880577e-06 -3.2731624e-06 -0.0065509857 0 15893100 -0.0065509894 -0.0065509894 6.0216913e-07 8.0979732e-07 4.1929835e-06 -3.1962734e-06 -0.0065509894 0 15893200 -0.0065509929 -0.0065509929 5.9038193e-07 7.9243496e-07 4.1008061e-06 -3.1220952e-06 -0.0065509929 0 15893300 -0.0065509964 -0.0065509964 5.7882742e-07 7.7556609e-07 4.0114232e-06 -3.050507e-06 -0.0065509964 0 15893400 -0.0065509998 -0.0065509998 5.6750591e-07 7.5917556e-07 3.9247364e-06 -2.9813942e-06 -0.0065509998 0 15893500 -0.0065510031 -0.0065510031 5.5641712e-07 7.4324865e-07 3.8406511e-06 -2.9146484e-06 -0.0065510031 0 15893600 -0.0065510064 -0.0065510064 5.4556031e-07 7.2777114e-07 3.7590764e-06 -2.8501666e-06 -0.0065510064 0 15893700 -0.0065510095 -0.0065510095 5.3493422e-07 7.1272916e-07 3.6799248e-06 -2.7878513e-06 -0.0065510095 0 15893800 -0.0065510127 -0.0065510127 5.2453723e-07 6.9810928e-07 3.6031123e-06 -2.7276098e-06 -0.0065510127 0 15893900 -0.0065510157 -0.0065510157 5.1436731e-07 6.8389844e-07 3.5285579e-06 -2.6693544e-06 -0.0065510157 0 15894000 -0.0065510187 -0.0065510187 5.0442215e-07 6.7008401e-07 3.4561839e-06 -2.6130014e-06 -0.0065510187 0 15894100 -0.0065510216 -0.0065510216 4.9469917e-07 6.5665372e-07 3.3859154e-06 -2.5584716e-06 -0.0065510216 0 15894200 -0.0065510245 -0.0065510245 4.8519552e-07 6.4359568e-07 3.3176805e-06 -2.5056896e-06 -0.0065510245 0 15894300 -0.0065510273 -0.0065510273 4.7590815e-07 6.3089834e-07 3.2514099e-06 -2.4545838e-06 -0.0065510273 0 15894400 -0.0065510301 -0.0065510301 4.6683385e-07 6.1855057e-07 3.1870368e-06 -2.4050858e-06 -0.0065510301 0 15894500 -0.0065510328 -0.0065510328 4.5796923e-07 6.0654151e-07 3.1244971e-06 -2.3571309e-06 -0.0065510328 0 15894600 -0.0065510354 -0.0065510354 4.4931079e-07 5.9486069e-07 3.063729e-06 -2.3106574e-06 -0.0065510354 0 15894700 -0.006551038 -0.006551038 4.4085492e-07 5.8349794e-07 3.0046731e-06 -2.2656063e-06 -0.006551038 0 15894800 -0.0065510406 -0.0065510406 4.3259793e-07 5.7244343e-07 2.9472721e-06 -2.2219217e-06 -0.0065510406 0 15894900 -0.0065510431 -0.0065510431 4.2453604e-07 5.6168763e-07 2.8914707e-06 -2.1795502e-06 -0.0065510431 0 15895000 -0.0065510456 -0.0065510456 4.1666545e-07 5.5122129e-07 2.837216e-06 -2.1384409e-06 -0.0065510456 0 15895100 -0.006551048 -0.006551048 4.0898231e-07 5.4103551e-07 2.7844567e-06 -2.0985453e-06 -0.006551048 0 15895200 -0.0065510504 -0.0065510504 4.0148273e-07 5.3112162e-07 2.7331436e-06 -2.059817e-06 -0.0065510504 0 15895300 -0.0065510528 -0.0065510528 3.9416285e-07 5.2147125e-07 2.6832292e-06 -2.0222119e-06 -0.0065510528 0 15895400 -0.0065510551 -0.0065510551 3.8701876e-07 5.1207629e-07 2.6346677e-06 -1.9856877e-06 -0.0065510551 0 15895500 -0.0065510574 -0.0065510574 3.8004659e-07 5.029289e-07 2.5874151e-06 -1.9502042e-06 -0.0065510574 0 15895600 -0.0065510596 -0.0065510596 3.7324249e-07 4.9402148e-07 2.5414289e-06 -1.9157229e-06 -0.0065510596 0 15895700 -0.0065510618 -0.0065510618 3.6660261e-07 4.853467e-07 2.4966681e-06 -1.882207e-06 -0.0065510618 0 15895800 -0.006551064 -0.006551064 3.6012314e-07 4.7689742e-07 2.4530933e-06 -1.8496213e-06 -0.006551064 0 15895900 -0.0065510661 -0.0065510661 3.5380033e-07 4.6866677e-07 2.4106665e-06 -1.8179323e-06 -0.0065510661 0 15896000 -0.0065510682 -0.0065510682 3.4763045e-07 4.6064811e-07 2.3693508e-06 -1.7871076e-06 -0.0065510682 0 15896100 -0.0065510703 -0.0065510703 3.416098e-07 4.5283496e-07 2.329111e-06 -1.7571166e-06 -0.0065510703 0 15896200 -0.0065510723 -0.0065510723 3.3573477e-07 4.4522111e-07 2.2899129e-06 -1.7279297e-06 -0.0065510723 0 15896300 -0.0065510744 -0.0065510744 3.3000178e-07 4.3780051e-07 2.2517236e-06 -1.6995188e-06 -0.0065510744 0 15896400 -0.0065510763 -0.0065510763 3.2440732e-07 4.3056734e-07 2.2145114e-06 -1.6718568e-06 -0.0065510763 0 15896500 -0.0065510783 -0.0065510783 3.1894792e-07 4.2351594e-07 2.1782456e-06 -1.6449178e-06 -0.0065510783 0 15896600 -0.0065510802 -0.0065510802 3.1362018e-07 4.1664083e-07 2.1428967e-06 -1.618677e-06 -0.0065510802 0 15896700 -0.0065510821 -0.0065510821 3.0842078e-07 4.0993674e-07 2.1084362e-06 -1.5931106e-06 -0.0065510821 0 15896800 -0.006551084 -0.006551084 3.0334644e-07 4.0339856e-07 2.0748365e-06 -1.5681957e-06 -0.006551084 0 15896900 -0.0065510859 -0.0065510859 2.9839394e-07 3.9702131e-07 2.0420711e-06 -1.5439106e-06 -0.0065510859 0 15897000 -0.0065510877 -0.0065510877 2.9356016e-07 3.9080023e-07 2.0101144e-06 -1.5202341e-06 -0.0065510877 0 15897100 -0.0065510895 -0.0065510895 2.8884201e-07 3.8473066e-07 1.9789415e-06 -1.4971462e-06 -0.0065510895 0 15897200 -0.0065510913 -0.0065510913 2.8423651e-07 3.7880814e-07 1.9485287e-06 -1.4746274e-06 -0.0065510913 0 15897300 -0.006551093 -0.006551093 2.7974068e-07 3.7302829e-07 1.9188529e-06 -1.4526591e-06 -0.006551093 0 15897400 -0.0065510948 -0.0065510948 2.7535167e-07 3.6738694e-07 1.8898917e-06 -1.4312236e-06 -0.0065510948 0 15897500 -0.0065510965 -0.0065510965 2.7106667e-07 3.6188003e-07 1.8616236e-06 -1.4103037e-06 -0.0065510965 0 15897600 -0.0065510982 -0.0065510982 2.6688294e-07 3.565036e-07 1.834028e-06 -1.3898828e-06 -0.0065510982 0 15897700 -0.0065510998 -0.0065510998 2.6279779e-07 3.5125386e-07 1.8070846e-06 -1.3699451e-06 -0.0065510998 0 15897800 -0.0065511015 -0.0065511015 2.5880862e-07 3.4612711e-07 1.7807741e-06 -1.3504754e-06 -0.0065511015 0 15897900 -0.0065511031 -0.0065511031 2.5491288e-07 3.4111981e-07 1.7550778e-06 -1.3314589e-06 -0.0065511031 0 15898000 -0.0065511047 -0.0065511047 2.5110809e-07 3.3622849e-07 1.7299775e-06 -1.3128817e-06 -0.0065511047 0 15898100 -0.0065511063 -0.0065511063 2.4739182e-07 3.3144982e-07 1.7054557e-06 -1.2947301e-06 -0.0065511063 0 15898200 -0.0065511079 -0.0065511079 2.4376172e-07 3.2678055e-07 1.6814956e-06 -1.276991e-06 -0.0065511079 0 15898300 -0.0065511094 -0.0065511094 2.4021547e-07 3.2221755e-07 1.6580808e-06 -1.2596519e-06 -0.0065511094 0 15898370 -0.0065511105 -0.0065511105 2.3778181e-07 3.1908507e-07 1.6420064e-06 -1.247746e-06 -0.0065511105 0 Loop time of 46.4278 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655054124934 -0.00655111046093 -0.0065511104762 Force two-norm initial, final = 6.27751e-05 3.90777e-06 Force max component initial, final = 6.07385e-05 9.85691e-07 Final line search alpha, max atom move = 1 9.85691e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.696 | 41.696 | 41.696 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2663 | 1.2663 | 1.2663 | 0.0 | 2.73 Output | 0.0034516 | 0.0034516 | 0.0034516 | 0.0 | 0.01 Modify | 0.051957 | 0.051957 | 0.051957 | 0.0 | 0.11 Other | | 3.41 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15898370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15898370 -0.0065461191 -0.0065461191 0.006807389 -0.002451513 -3.8384588e-06 0.022877518 -0.0065461191 0 15898400 -0.0065461476 -0.0065461476 9.5532923e-05 -0.00091208135 -0.00044075158 0.0016394317 -0.0065461476 0 15898500 -0.0065461694 -0.0065461694 1.3957647e-06 4.4541304e-06 1.4643098e-05 -1.4909934e-05 -0.0065461694 0 15898600 -0.0065461898 -0.0065461898 1.4054765e-06 5.3146559e-06 1.3836535e-05 -1.4934761e-05 -0.0065461898 0 15898700 -0.0065462093 -0.0065462093 1.4139907e-06 5.1620187e-06 1.3404957e-05 -1.4325003e-05 -0.0065462093 0 15898767 -0.0065462215 -0.0065462215 1.4174669e-06 5.0627737e-06 1.3130255e-05 -1.3940628e-05 -0.0065462215 0 Loop time of 1.8417 on 1 procs for 397 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654611914743 -0.00654622153428 -0.00654622153428 Force two-norm initial, final = 6.26973e-05 1.3519e-05 Force max component initial, final = 6.04785e-05 4.58675e-06 Final line search alpha, max atom move = 0.5 2.29338e-06 Iterations, force evaluations = 397 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 1.55 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.02 Other | | 0.1037 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15898767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15898767 -0.0065478236 -0.0065478236 -0.002176985 -0.00029342999 0.0014858155 -0.0077233406 -0.0065478236 0 15898800 -0.0065478291 -0.0065478291 -1.8514227e-05 7.7169698e-05 0.00032055076 -0.00045326314 -0.0065478291 0 15898900 -0.0065478377 -0.0065478377 1.1925214e-06 2.9582495e-06 8.1004691e-06 -7.4811544e-06 -0.0065478377 0 15899000 -0.0065478459 -0.0065478459 1.1741747e-06 3.0912119e-06 7.4945256e-06 -7.0632134e-06 -0.0065478459 0 15899100 -0.0065478538 -0.0065478538 1.1552332e-06 3.0093358e-06 7.2869855e-06 -6.8306216e-06 -0.0065478538 0 15899200 -0.0065478614 -0.0065478614 1.1359936e-06 2.9293592e-06 7.0874748e-06 -6.6088532e-06 -0.0065478614 0 15899300 -0.0065478687 -0.0065478687 1.1165325e-06 2.8519764e-06 6.8948699e-06 -6.3972488e-06 -0.0065478687 0 15899400 -0.0065478757 -0.0065478757 1.0969188e-06 2.7771007e-06 6.7089005e-06 -6.1952447e-06 -0.0065478757 0 15899500 -0.0065478825 -0.0065478825 1.0772146e-06 2.7046461e-06 6.5293101e-06 -6.0023124e-06 -0.0065478825 0 15899600 -0.006547889 -0.006547889 1.0574753e-06 2.6345296e-06 6.3558531e-06 -5.8179568e-06 -0.006547889 0 15899700 -0.0065478953 -0.0065478953 1.0377505e-06 2.566671e-06 6.188294e-06 -5.6417134e-06 -0.0065478953 0 15899800 -0.0065479014 -0.0065479014 1.0180844e-06 2.5009925e-06 6.0264073e-06 -5.4731466e-06 -0.0065479014 0 15899900 -0.0065479073 -0.0065479073 9.9851621e-07 2.4374193e-06 5.8699768e-06 -5.3118475e-06 -0.0065479073 0 15900000 -0.006547913 -0.006547913 9.7908072e-07 2.375879e-06 5.7187955e-06 -5.1574323e-06 -0.006547913 0 15900100 -0.0065479185 -0.0065479185 9.5980863e-07 2.3163015e-06 5.5726647e-06 -5.0095403e-06 -0.0065479185 0 15900200 -0.0065479238 -0.0065479238 9.4072691e-07 2.2586194e-06 5.4313942e-06 -4.8678328e-06 -0.0065479238 0 15900300 -0.006547929 -0.006547929 9.2185916e-07 2.2027674e-06 5.2948012e-06 -4.7319911e-06 -0.006547929 0 15900400 -0.006547934 -0.006547934 9.0322591e-07 2.1486825e-06 5.1627107e-06 -4.6017155e-06 -0.006547934 0 15900500 -0.0065479389 -0.0065479389 8.8484489e-07 2.096304e-06 5.0349548e-06 -4.4767241e-06 -0.0065479389 0 15900600 -0.0065479436 -0.0065479436 8.667313e-07 2.0455731e-06 4.9113724e-06 -4.3567516e-06 -0.0065479436 0 15900700 -0.0065479482 -0.0065479482 8.4889806e-07 1.9964333e-06 4.7918087e-06 -4.2415479e-06 -0.0065479482 0 15900800 -0.0065479527 -0.0065479527 8.31356e-07 1.9488299e-06 4.6761156e-06 -4.1308774e-06 -0.0065479527 0 15900900 -0.0065479571 -0.0065479571 8.1411407e-07 1.9027101e-06 4.5641505e-06 -4.0245184e-06 -0.0065479571 0 15901000 -0.0065479613 -0.0065479613 7.9717953e-07 1.858023e-06 4.4557768e-06 -3.9222612e-06 -0.0065479613 0 15901100 -0.0065479655 -0.0065479655 7.8055807e-07 1.8147196e-06 4.3508632e-06 -3.8239086e-06 -0.0065479655 0 15901200 -0.0065479695 -0.0065479695 7.6425406e-07 1.7727524e-06 4.2492838e-06 -3.729274e-06 -0.0065479695 0 15901300 -0.0065479734 -0.0065479734 7.4827059e-07 1.7320758e-06 4.1509174e-06 -3.6381815e-06 -0.0065479734 0 15901400 -0.0065479773 -0.0065479773 7.3260964e-07 1.6926457e-06 4.055648e-06 -3.5504648e-06 -0.0065479773 0 15901500 -0.006547981 -0.006547981 7.1727218e-07 1.6544195e-06 3.9633638e-06 -3.4659668e-06 -0.006547981 0 15901600 -0.0065479847 -0.0065479847 7.0225832e-07 1.6173563e-06 3.8739576e-06 -3.384539e-06 -0.0065479847 0 15901700 -0.0065479883 -0.0065479883 6.8756732e-07 1.5814163e-06 3.7873264e-06 -3.3060408e-06 -0.0065479883 0 15901800 -0.0065479918 -0.0065479918 6.731978e-07 1.5465616e-06 3.7033711e-06 -3.2303393e-06 -0.0065479918 0 15901900 -0.0065479952 -0.0065479952 6.5914768e-07 1.5127552e-06 3.6219966e-06 -3.1573088e-06 -0.0065479952 0 15902000 -0.0065479986 -0.0065479986 6.4541438e-07 1.4799616e-06 3.5431114e-06 -3.0868299e-06 -0.0065479986 0 15902100 -0.0065480019 -0.0065480019 6.3199479e-07 1.4481467e-06 3.4666275e-06 -3.0187898e-06 -0.0065480019 0 15902200 -0.0065480051 -0.0065480051 6.1888541e-07 1.4172773e-06 3.3924604e-06 -2.9530815e-06 -0.0065480051 0 15902300 -0.0065480083 -0.0065480083 6.0608233e-07 1.3873216e-06 3.3205289e-06 -2.8896035e-06 -0.0065480083 0 15902400 -0.0065480114 -0.0065480114 5.9358135e-07 1.3582489e-06 3.2507547e-06 -2.8282595e-06 -0.0065480114 0 15902500 -0.0065480144 -0.0065480144 5.8137796e-07 1.3300295e-06 3.1830627e-06 -2.7689582e-06 -0.0065480144 0 15902600 -0.0065480174 -0.0065480174 5.6946745e-07 1.3026348e-06 3.1173805e-06 -2.711613e-06 -0.0065480174 0 15902700 -0.0065480203 -0.0065480203 5.5784489e-07 1.2760374e-06 3.0536386e-06 -2.6561413e-06 -0.0065480203 0 15902800 -0.0065480232 -0.0065480232 5.4650518e-07 1.2502105e-06 2.9917701e-06 -2.6024651e-06 -0.0065480232 0 15902900 -0.006548026 -0.006548026 5.354431e-07 1.2251286e-06 2.9317106e-06 -2.5505099e-06 -0.006548026 0 15903000 -0.0065480288 -0.0065480288 5.2465331e-07 1.2007668e-06 2.873398e-06 -2.500205e-06 -0.0065480288 0 15903100 -0.0065480315 -0.0065480315 5.141304e-07 1.1771014e-06 2.8167729e-06 -2.4514831e-06 -0.0065480315 0 15903200 -0.0065480342 -0.0065480342 5.0386889e-07 1.1541093e-06 2.7617776e-06 -2.4042803e-06 -0.0065480342 0 15903300 -0.0065480369 -0.0065480369 4.9386328e-07 1.1317683e-06 2.7083571e-06 -2.3585356e-06 -0.0065480369 0 15903400 -0.0065480395 -0.0065480395 4.8410803e-07 1.110057e-06 2.6564581e-06 -2.314191e-06 -0.0065480395 0 15903500 -0.006548042 -0.006548042 4.745976e-07 1.0889547e-06 2.6060293e-06 -2.2711912e-06 -0.006548042 0 15903600 -0.0065480445 -0.0065480445 4.6532646e-07 1.0684415e-06 2.5570215e-06 -2.2294835e-06 -0.0065480445 0 15903700 -0.006548047 -0.006548047 4.562891e-07 1.0484981e-06 2.5093871e-06 -2.1890179e-06 -0.006548047 0 15903800 -0.0065480494 -0.0065480494 4.4748004e-07 1.029106e-06 2.4630803e-06 -2.1497462e-06 -0.0065480494 0 15903900 -0.0065480518 -0.0065480518 4.3889387e-07 1.0102473e-06 2.4180572e-06 -2.1116229e-06 -0.0065480518 0 15904000 -0.0065480542 -0.0065480542 4.3052519e-07 9.9190468e-07 2.3742752e-06 -2.0746043e-06 -0.0065480542 0 15904100 -0.0065480565 -0.0065480565 4.223687e-07 9.7406152e-07 2.3316935e-06 -2.0386489e-06 -0.0065480565 0 15904200 -0.0065480588 -0.0065480588 4.1441914e-07 9.567017e-07 2.2902726e-06 -2.0037169e-06 -0.0065480588 0 15904300 -0.0065480611 -0.0065480611 4.0667133e-07 9.3980971e-07 2.2499745e-06 -1.9697702e-06 -0.0065480611 0 15904400 -0.0065480633 -0.0065480633 3.9912018e-07 9.2337056e-07 2.2107626e-06 -1.9367727e-06 -0.0065480633 0 15904500 -0.0065480656 -0.0065480656 3.9176066e-07 9.0736978e-07 2.1726017e-06 -1.9046895e-06 -0.0065480656 0 15904600 -0.0065480677 -0.0065480677 3.8458785e-07 8.9179344e-07 2.1354577e-06 -1.8734876e-06 -0.0065480677 0 15904700 -0.0065480699 -0.0065480699 3.775969e-07 8.7662804e-07 2.0992979e-06 -1.8431352e-06 -0.0065480699 0 15904800 -0.006548072 -0.006548072 3.7078306e-07 8.618606e-07 2.0640905e-06 -1.8136019e-06 -0.006548072 0 15904900 -0.0065480741 -0.0065480741 3.6414168e-07 8.4747855e-07 2.0298052e-06 -1.7848587e-06 -0.0065480741 0 15905000 -0.0065480762 -0.0065480762 3.5766818e-07 8.3346976e-07 1.9964125e-06 -1.7568777e-06 -0.0065480762 0 15905100 -0.0065480782 -0.0065480782 3.513581e-07 8.1982256e-07 1.963884e-06 -1.7296322e-06 -0.0065480782 0 15905200 -0.0065480802 -0.0065480802 3.4520708e-07 8.0652562e-07 1.9321924e-06 -1.7030968e-06 -0.0065480802 0 15905300 -0.0065480822 -0.0065480822 3.3921084e-07 7.9356807e-07 1.9013114e-06 -1.6772469e-06 -0.0065480822 0 15905400 -0.0065480842 -0.0065480842 3.3336519e-07 7.8093931e-07 1.8712154e-06 -1.6520591e-06 -0.0065480842 0 15905500 -0.0065480861 -0.0065480861 3.2766606e-07 7.6862923e-07 1.8418798e-06 -1.6275109e-06 -0.0065480861 0 15905600 -0.006548088 -0.006548088 3.2210946e-07 7.5662796e-07 1.8132811e-06 -1.6035807e-06 -0.006548088 0 15905700 -0.0065480899 -0.0065480899 3.1669152e-07 7.4492604e-07 1.7853962e-06 -1.5802477e-06 -0.0065480899 0 15905800 -0.0065480918 -0.0065480918 3.1140843e-07 7.3351427e-07 1.7582032e-06 -1.5574922e-06 -0.0065480918 0 15905900 -0.0065480936 -0.0065480936 3.0625651e-07 7.2238383e-07 1.7316807e-06 -1.535295e-06 -0.0065480936 0 15906000 -0.0065480955 -0.0065480955 3.0123213e-07 7.1152613e-07 1.7058081e-06 -1.5136378e-06 -0.0065480955 0 15906100 -0.0065480973 -0.0065480973 2.963318e-07 7.0093292e-07 1.6805655e-06 -1.492503e-06 -0.0065480973 0 15906200 -0.0065480991 -0.0065480991 2.915521e-07 6.9059621e-07 1.6559339e-06 -1.4718738e-06 -0.0065480991 0 15906300 -0.0065481008 -0.0065481008 2.8688969e-07 6.8050828e-07 1.6318945e-06 -1.4517338e-06 -0.0065481008 0 15906400 -0.0065481026 -0.0065481026 2.8234132e-07 6.7066167e-07 1.6084297e-06 -1.4320674e-06 -0.0065481026 0 15906500 -0.0065481043 -0.0065481043 2.7790384e-07 6.6104919e-07 1.585522e-06 -1.4128597e-06 -0.0065481043 0 15906600 -0.006548106 -0.006548106 2.7357418e-07 6.5166384e-07 1.5631548e-06 -1.3940961e-06 -0.006548106 0 15906700 -0.0065481077 -0.0065481077 2.6934934e-07 6.4249889e-07 1.541312e-06 -1.3757628e-06 -0.0065481077 0 15906800 -0.0065481094 -0.0065481094 2.6522643e-07 6.3354786e-07 1.5199779e-06 -1.3578465e-06 -0.0065481094 0 15906900 -0.0065481111 -0.0065481111 2.6120261e-07 6.2480442e-07 1.4991376e-06 -1.3403342e-06 -0.0065481111 0 15907000 -0.0065481127 -0.0065481127 2.5727514e-07 6.1626251e-07 1.4787764e-06 -1.3232135e-06 -0.0065481127 0 15907100 -0.0065481143 -0.0065481143 2.5344133e-07 6.0791623e-07 1.4588804e-06 -1.3064726e-06 -0.0065481143 0 15907200 -0.0065481159 -0.0065481159 2.4969859e-07 5.997599e-07 1.4394359e-06 -1.2901e-06 -0.0065481159 0 15907300 -0.0065481175 -0.0065481175 2.460444e-07 5.91788e-07 1.4204297e-06 -1.2740845e-06 -0.0065481175 0 15907400 -0.0065481191 -0.0065481191 2.4247631e-07 5.8399522e-07 1.4018493e-06 -1.2584156e-06 -0.0065481191 0 15907500 -0.0065481207 -0.0065481207 2.3899193e-07 5.7637642e-07 1.3836822e-06 -1.2430828e-06 -0.0065481207 0 15907600 -0.0065481222 -0.0065481222 2.3558893e-07 5.689266e-07 1.3659167e-06 -1.2280765e-06 -0.0065481222 0 15907700 -0.0065481237 -0.0065481237 2.3226509e-07 5.6164095e-07 1.3485412e-06 -1.2133869e-06 -0.0065481237 0 15907800 -0.0065481253 -0.0065481253 2.2901819e-07 5.5451482e-07 1.3315446e-06 -1.1990049e-06 -0.0065481253 0 15907900 -0.0065481268 -0.0065481268 2.2584614e-07 5.4754368e-07 1.3149163e-06 -1.1849215e-06 -0.0065481268 0 15908000 -0.0065481283 -0.0065481283 2.2274684e-07 5.4072318e-07 1.2986457e-06 -1.1711283e-06 -0.0065481283 0 15908100 -0.0065481297 -0.0065481297 2.1971833e-07 5.3404909e-07 1.2827229e-06 -1.157617e-06 -0.0065481297 0 15908200 -0.0065481312 -0.0065481312 2.1675863e-07 5.2751732e-07 1.267138e-06 -1.1443794e-06 -0.0065481312 0 15908300 -0.0065481326 -0.0065481326 2.1386588e-07 5.2112389e-07 1.2518818e-06 -1.131408e-06 -0.0065481326 0 15908400 -0.0065481341 -0.0065481341 2.1103824e-07 5.1486503e-07 1.236945e-06 -1.1186954e-06 -0.0065481341 0 15908500 -0.0065481355 -0.0065481355 2.0827391e-07 5.0873698e-07 1.2223189e-06 -1.1062342e-06 -0.0065481355 0 15908600 -0.0065481369 -0.0065481369 2.0557118e-07 5.0273616e-07 1.207995e-06 -1.0940176e-06 -0.0065481369 0 15908700 -0.0065481383 -0.0065481383 2.0292838e-07 4.9685909e-07 1.1939648e-06 -1.0820388e-06 -0.0065481383 0 15908767 -0.0065481392 -0.0065481392 2.0119041e-07 4.9298902e-07 1.1847251e-06 -1.0741429e-06 -0.0065481392 0 Loop time of 46.5637 on 1 procs for 10000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654782363134 -0.00654813919397 -0.00654813920776 Force two-norm initial, final = 2.28214e-05 3.71331e-06 Force max component initial, final = 2.04256e-05 8.80552e-07 Final line search alpha, max atom move = 1 8.80552e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.989 | 41.989 | 41.989 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0877 | 1.0877 | 1.0877 | 0.0 | 2.34 Output | 0.044264 | 0.044264 | 0.044264 | 0.0 | 0.10 Modify | 0.07214 | 0.07214 | 0.07214 | 0.0 | 0.15 Other | | 3.37 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15908767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15908767 -0.0065436961 -0.0065436961 0.0061285327 -0.0030390708 0.00065044616 0.020774223 -0.0065436961 0 15908800 -0.0065437203 -0.0065437203 5.7771011e-05 -0.0007723566 -0.0002193142 0.0011649838 -0.0065437203 0 15908900 -0.0065437376 -0.0065437376 1.696061e-06 6.1721952e-06 1.1971355e-05 -1.3055368e-05 -0.0065437376 0 15909000 -0.0065437539 -0.0065437539 1.6853454e-06 6.9633159e-06 1.1083859e-05 -1.2991138e-05 -0.0065437539 0 15909100 -0.0065437694 -0.0065437694 1.6742919e-06 6.7583784e-06 1.0744484e-05 -1.2479987e-05 -0.0065437694 0 15909200 -0.0065437841 -0.0065437841 1.6608798e-06 6.5585918e-06 1.0419635e-05 -1.1995587e-05 -0.0065437841 0 15909242 -0.0065437899 -0.0065437899 1.6547667e-06 6.4787376e-06 1.0289951e-05 -1.1804388e-05 -0.0065437899 0 Loop time of 2.24088 on 1 procs for 475 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654369613346 -0.00654378990895 -0.00654378990895 Force two-norm initial, final = 5.71793e-05 1.18631e-05 Force max component initial, final = 5.49359e-05 3.98025e-06 Final line search alpha, max atom move = 0.5 1.99012e-06 Iterations, force evaluations = 475 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.043 | 2.043 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045394 | 0.045394 | 0.045394 | 0.0 | 2.03 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.02 Other | | 0.1518 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15909242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15909242 -0.0065394132 -0.0065394132 0.0060165727 -0.0031318746 0.00050979921 0.020671794 -0.0065394132 0 15909300 -0.0065394617 -0.0065394617 3.396328e-06 -0.00012001948 6.1766948e-06 0.00012403177 -0.0065394617 0 15909400 -0.0065395112 -0.0065395112 1.4047932e-06 1.6538112e-05 2.0383875e-05 -3.2707608e-05 -0.0065395112 0 15909500 -0.0065395579 -0.0065395579 1.5032198e-06 1.6172812e-05 1.9554592e-05 -3.1217745e-05 -0.0065395579 0 15909600 -0.0065396019 -0.0065396019 1.587632e-06 1.5632208e-05 1.8890308e-05 -2.975962e-05 -0.0065396019 0 15909700 -0.0065396433 -0.0065396433 1.6591021e-06 1.5113028e-05 1.8253997e-05 -2.8389719e-05 -0.0065396433 0 15909800 -0.0065396824 -0.0065396824 1.7189201e-06 1.4614736e-05 1.7643912e-05 -2.7101887e-05 -0.0065396824 0 15909900 -0.0065397194 -0.0065397194 1.7682576e-06 1.4136381e-05 1.7058809e-05 -2.5890418e-05 -0.0065397194 0 15910000 -0.0065397543 -0.0065397543 1.8081786e-06 1.3677063e-05 1.6497517e-05 -2.4750045e-05 -0.0065397543 0 15910100 -0.0065397874 -0.0065397874 1.8396491e-06 1.3235926e-05 1.5958928e-05 -2.3675906e-05 -0.0065397874 0 15910200 -0.0065398187 -0.0065398187 1.8635463e-06 1.2812157e-05 1.544199e-05 -2.2663508e-05 -0.0065398187 0 15910300 -0.0065398484 -0.0065398484 1.8806662e-06 1.2404985e-05 1.494571e-05 -2.1708697e-05 -0.0065398484 0 15910400 -0.0065398766 -0.0065398766 1.8917315e-06 1.2013678e-05 1.4469146e-05 -2.0807629e-05 -0.0065398766 0 15910500 -0.0065399033 -0.0065399033 1.8973979e-06 1.1637539e-05 1.4011403e-05 -1.9956749e-05 -0.0065399033 0 15910600 -0.0065399288 -0.0065399288 1.8982599e-06 1.1275906e-05 1.3571635e-05 -1.9152762e-05 -0.0065399288 0 15910700 -0.006539953 -0.006539953 1.8948571e-06 1.0928149e-05 1.3149037e-05 -1.8392615e-05 -0.006539953 0 15910800 -0.0065399761 -0.0065399761 1.8876781e-06 1.0593667e-05 1.2742846e-05 -1.7673479e-05 -0.0065399761 0 15910900 -0.0065399981 -0.0065399981 1.877166e-06 1.0271891e-05 1.2352337e-05 -1.699273e-05 -0.0065399981 0 15911000 -0.0065400192 -0.0065400192 1.8637221e-06 9.9622768e-06 1.197682e-05 -1.634793e-05 -0.0065400192 0 15911100 -0.0065400392 -0.0065400392 1.8477093e-06 9.6643065e-06 1.161564e-05 -1.5736818e-05 -0.0065400392 0 15911200 -0.0065400584 -0.0065400584 1.8294565e-06 9.3774867e-06 1.1268174e-05 -1.5157291e-05 -0.0065400584 0 15911300 -0.0065400768 -0.0065400768 1.8092605e-06 9.1013474e-06 1.093383e-05 -1.4607396e-05 -0.0065400768 0 15911400 -0.0065400944 -0.0065400944 1.7873898e-06 8.83544e-06 1.0612044e-05 -1.4085314e-05 -0.0065400944 0 15911500 -0.0065401113 -0.0065401113 1.7640867e-06 8.5793371e-06 1.0302278e-05 -1.3589355e-05 -0.0065401113 0 15911600 -0.0065401275 -0.0065401275 1.7395697e-06 8.3326306e-06 1.0004022e-05 -1.3117943e-05 -0.0065401275 0 15911700 -0.0065401431 -0.0065401431 1.7140358e-06 8.0949315e-06 9.7167881e-06 -1.2669612e-05 -0.0065401431 0 15911800 -0.0065401581 -0.0065401581 1.6876623e-06 7.8658681e-06 9.4401129e-06 -1.2242994e-05 -0.0065401581 0 15911900 -0.0065401725 -0.0065401725 1.6606085e-06 7.6450858e-06 9.1735537e-06 -1.1836814e-05 -0.0065401725 0 15912000 -0.0065401864 -0.0065401864 1.6330176e-06 7.4322461e-06 8.916689e-06 -1.1449882e-05 -0.0065401864 0 15912100 -0.0065401997 -0.0065401997 1.605018e-06 7.2270253e-06 8.6691164e-06 -1.1081088e-05 -0.0065401997 0 15912200 -0.0065402126 -0.0065402126 1.5767244e-06 7.0291146e-06 8.4304523e-06 -1.0729394e-05 -0.0065402126 0 15912300 -0.0065402251 -0.0065402251 1.5482397e-06 6.8382186e-06 8.2003306e-06 -1.039383e-05 -0.0065402251 0 15912400 -0.0065402371 -0.0065402371 1.5196553e-06 6.6540553e-06 7.978402e-06 -1.0073491e-05 -0.0065402371 0 15912500 -0.0065402488 -0.0065402488 1.4910528e-06 6.4763549e-06 7.7643327e-06 -9.7675292e-06 -0.0065402488 0 15912600 -0.00654026 -0.00654026 1.4625045e-06 6.3048595e-06 7.5578042e-06 -9.4751503e-06 -0.00654026 0 15912700 -0.0065402709 -0.0065402709 1.4340744e-06 6.1393225e-06 7.3585124e-06 -9.1956117e-06 -0.0065402709 0 15912800 -0.0065402815 -0.0065402815 1.4058191e-06 5.9795081e-06 7.1661664e-06 -8.9282173e-06 -0.0065402815 0 15912900 -0.0065402918 -0.0065402918 1.3777882e-06 5.8251905e-06 6.9804886e-06 -8.6723147e-06 -0.0065402918 0 15913000 -0.0065403017 -0.0065403017 1.3500252e-06 5.676154e-06 6.8012135e-06 -8.427292e-06 -0.0065403017 0 15913100 -0.0065403114 -0.0065403114 1.322568e-06 5.5321919e-06 6.6280873e-06 -8.1925751e-06 -0.0065403114 0 15913200 -0.0065403208 -0.0065403208 1.2954495e-06 5.3931065e-06 6.4608672e-06 -7.9676252e-06 -0.0065403208 0 15913300 -0.0065403299 -0.0065403299 1.2686979e-06 5.2587085e-06 6.2993213e-06 -7.7519361e-06 -0.0065403299 0 15913400 -0.0065403388 -0.0065403388 1.2423373e-06 5.1288166e-06 6.1432275e-06 -7.5450322e-06 -0.0065403388 0 15913500 -0.0065403475 -0.0065403475 1.2163881e-06 5.0032573e-06 5.9923733e-06 -7.3464664e-06 -0.0065403475 0 15913600 -0.0065403559 -0.0065403559 1.1908673e-06 4.8818643e-06 5.8465555e-06 -7.1558181e-06 -0.0065403559 0 15913700 -0.0065403641 -0.0065403641 1.1657889e-06 4.7644785e-06 5.7055796e-06 -6.9726915e-06 -0.0065403641 0 15913800 -0.0065403721 -0.0065403721 1.1411642e-06 4.6509472e-06 5.5692593e-06 -6.7967141e-06 -0.0065403721 0 15913900 -0.00654038 -0.00654038 1.1170019e-06 4.5411242e-06 5.4374163e-06 -6.6275347e-06 -0.00654038 0 15914000 -0.0065403876 -0.0065403876 1.0933089e-06 4.4348696e-06 5.3098798e-06 -6.4648228e-06 -0.0065403876 0 15914100 -0.0065403951 -0.0065403951 1.0700896e-06 4.3320489e-06 5.1864861e-06 -6.3082663e-06 -0.0065403951 0 15914200 -0.0065404024 -0.0065404024 1.047347e-06 4.2325335e-06 5.0670787e-06 -6.1575711e-06 -0.0065404024 0 15914300 -0.0065404095 -0.0065404095 1.0250826e-06 4.1361999e-06 4.9515073e-06 -6.0124595e-06 -0.0065404095 0 15914400 -0.0065404165 -0.0065404165 1.0032961e-06 4.0429297e-06 4.839628e-06 -5.8726693e-06 -0.0065404165 0 15914500 -0.0065404233 -0.0065404233 9.8198647e-07 3.9526095e-06 4.7313029e-06 -5.737953e-06 -0.0065404233 0 15914600 -0.00654043 -0.00654043 9.6115125e-07 3.8651304e-06 4.6263999e-06 -5.6080765e-06 -0.00654043 0 15914700 -0.0065404366 -0.0065404366 9.4078712e-07 3.7803878e-06 4.524792e-06 -5.4828185e-06 -0.0065404366 0 15914800 -0.006540443 -0.006540443 9.2088994e-07 3.6982817e-06 4.4263578e-06 -5.3619696e-06 -0.006540443 0 15914900 -0.0065404493 -0.0065404493 9.0145481e-07 3.6187157e-06 4.3309807e-06 -5.2453319e-06 -0.0065404493 0 15915000 -0.0065404555 -0.0065404555 8.8247619e-07 3.5415976e-06 4.2385487e-06 -5.1327177e-06 -0.0065404555 0 15915100 -0.0065404615 -0.0065404615 8.6394799e-07 3.4668388e-06 4.1489546e-06 -5.0239494e-06 -0.0065404615 0 15915200 -0.0065404675 -0.0065404675 8.4586364e-07 3.3943542e-06 4.0620954e-06 -4.9188587e-06 -0.0065404675 0 15915300 -0.0065404733 -0.0065404733 8.2821619e-07 3.3240621e-06 3.9778724e-06 -4.8172859e-06 -0.0065404733 0 15915400 -0.006540479 -0.006540479 8.1099829e-07 3.2558842e-06 3.8961905e-06 -4.7190798e-06 -0.006540479 0 15915500 -0.0065404847 -0.0065404847 7.9420239e-07 3.189745e-06 3.8169588e-06 -4.6240966e-06 -0.0065404847 0 15915600 -0.0065404902 -0.0065404902 7.7782065e-07 3.1255723e-06 3.7400898e-06 -4.5322002e-06 -0.0065404902 0 15915700 -0.0065404957 -0.0065404957 7.6184507e-07 3.0632965e-06 3.6654996e-06 -4.4432609e-06 -0.0065404957 0 15915800 -0.006540501 -0.006540501 7.462675e-07 3.0028509e-06 3.5931075e-06 -4.3571559e-06 -0.006540501 0 15915900 -0.0065405063 -0.0065405063 7.310797e-07 2.9441712e-06 3.522836e-06 -4.2737681e-06 -0.0065405063 0 15916000 -0.0065405115 -0.0065405115 7.1627336e-07 2.8871959e-06 3.4546108e-06 -4.1929866e-06 -0.0065405115 0 15916100 -0.0065405166 -0.0065405166 7.018401e-07 2.8318655e-06 3.3883603e-06 -4.1147056e-06 -0.0065405166 0 15916200 -0.0065405216 -0.0065405216 6.8777157e-07 2.7781232e-06 3.3240159e-06 -4.0388244e-06 -0.0065405216 0 15916300 -0.0065405265 -0.0065405265 6.7405942e-07 2.7259142e-06 3.2615114e-06 -3.9652473e-06 -0.0065405265 0 15916400 -0.0065405314 -0.0065405314 6.6069529e-07 2.6751857e-06 3.2007834e-06 -3.8938832e-06 -0.0065405314 0 15916500 -0.0065405362 -0.0065405362 6.4767094e-07 2.6258872e-06 3.1417708e-06 -3.8246451e-06 -0.0065405362 0 15916600 -0.0065405409 -0.0065405409 6.3497814e-07 2.5779698e-06 3.0844149e-06 -3.7574503e-06 -0.0065405409 0 15916700 -0.0065405456 -0.0065405456 6.2260877e-07 2.5313868e-06 3.0286594e-06 -3.6922199e-06 -0.0065405456 0 15916709 -0.0065405459 -0.0065405459 6.2163295e-07 2.5277164e-06 3.0242665e-06 -3.687084e-06 -0.0065405459 0 Loop time of 34.879 on 1 procs for 7467 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653941321534 -0.00654054593245 -0.00654054593245 Force two-norm initial, final = 6.00184e-05 6.79642e-06 Force max component initial, final = 5.46852e-05 1.66576e-06 Final line search alpha, max atom move = 0.5 8.32878e-07 Iterations, force evaluations = 7467 7468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.366 | 31.366 | 31.366 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5955 | 0.5955 | 0.5955 | 0.0 | 1.71 Output | 0.00262 | 0.00262 | 0.00262 | 0.0 | 0.01 Modify | 0.049015 | 0.049015 | 0.049015 | 0.0 | 0.14 Other | | 2.866 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15916709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15916709 -0.0065369865 -0.0065369865 0.0050254687 -0.0024683883 0.00062835739 0.016916437 -0.0065369865 0 15916800 -0.0065370164 -0.0065370164 2.1455325e-06 -8.2131737e-07 1.3585616e-05 -6.3277008e-06 -0.0065370164 0 15916900 -0.0065370352 -0.0065370352 2.0640087e-06 1.0821736e-05 1.0718e-05 -1.534771e-05 -0.0065370352 0 15917000 -0.0065370531 -0.0065370531 2.0342135e-06 1.0520148e-05 1.0380923e-05 -1.4798431e-05 -0.0065370531 0 15917100 -0.0065370703 -0.0065370703 2.0031454e-06 1.0209128e-05 1.0073741e-05 -1.4273433e-05 -0.0065370703 0 15917200 -0.0065370868 -0.0065370868 1.9710112e-06 9.9097315e-06 9.7781344e-06 -1.3774832e-05 -0.0065370868 0 15917300 -0.0065371027 -0.0065371027 1.9380157e-06 9.6215161e-06 9.4935629e-06 -1.3301032e-05 -0.0065371027 0 15917400 -0.0065371179 -0.0065371179 1.9043426e-06 9.3440093e-06 9.2195601e-06 -1.2850541e-05 -0.0065371179 0 15917500 -0.0065371326 -0.0065371326 1.8701562e-06 9.0767602e-06 8.9556815e-06 -1.2421973e-05 -0.0065371326 0 15917600 -0.0065371468 -0.0065371468 1.8356034e-06 8.8193392e-06 8.7015036e-06 -1.2014032e-05 -0.0065371468 0 15917700 -0.0065371604 -0.0065371604 1.8008154e-06 8.5713364e-06 8.4566223e-06 -1.1625513e-05 -0.0065371604 0 15917800 -0.0065371736 -0.0065371736 1.7659087e-06 8.3323609e-06 8.2206522e-06 -1.1255287e-05 -0.0065371736 0 15917900 -0.0065371863 -0.0065371863 1.7309871e-06 8.1020397e-06 7.9932253e-06 -1.0902304e-05 -0.0065371863 0 15918000 -0.0065371986 -0.0065371986 1.6961424e-06 7.8800166e-06 7.7739907e-06 -1.056558e-05 -0.0065371986 0 15918100 -0.0065372105 -0.0065372105 1.6614557e-06 7.6659518e-06 7.5626131e-06 -1.0244198e-05 -0.0065372105 0 15918200 -0.006537222 -0.006537222 1.6269983e-06 7.4595208e-06 7.3587723e-06 -9.9372983e-06 -0.006537222 0 15918300 -0.0065372331 -0.0065372331 1.5928329e-06 7.2604136e-06 7.1621626e-06 -9.6440775e-06 -0.0065372331 0 15918400 -0.006537244 -0.006537244 1.5590141e-06 7.068334e-06 6.9724918e-06 -9.3637835e-06 -0.006537244 0 15918500 -0.0065372545 -0.0065372545 1.5255894e-06 6.8829991e-06 6.7894809e-06 -9.0957117e-06 -0.0065372545 0 15918600 -0.0065372647 -0.0065372647 1.4925998e-06 6.7041385e-06 6.612863e-06 -8.839202e-06 -0.0065372647 0 15918700 -0.0065372746 -0.0065372746 1.4600803e-06 6.5314937e-06 6.4423829e-06 -8.5936356e-06 -0.0065372746 0 15918800 -0.0065372843 -0.0065372843 1.4280609e-06 6.3648175e-06 6.277797e-06 -8.3584319e-06 -0.0065372843 0 15918900 -0.0065372937 -0.0065372937 1.3965664e-06 6.2038735e-06 6.1188718e-06 -8.1330461e-06 -0.0065372937 0 15919000 -0.0065373028 -0.0065373028 1.3656178e-06 6.0484358e-06 5.9653843e-06 -7.9169668e-06 -0.0065373028 0 15919100 -0.0065373117 -0.0065373117 1.3352318e-06 5.898288e-06 5.8171211e-06 -7.7097136e-06 -0.0065373117 0 15919200 -0.0065373204 -0.0065373204 1.3054221e-06 5.7532232e-06 5.6738779e-06 -7.5108348e-06 -0.0065373204 0 15919300 -0.0065373289 -0.0065373289 1.276199e-06 5.6130434e-06 5.5354592e-06 -7.3199058e-06 -0.0065373289 0 15919400 -0.0065373372 -0.0065373372 1.2475699e-06 5.4775591e-06 5.4016779e-06 -7.1365272e-06 -0.0065373372 0 15919500 -0.0065373453 -0.0065373453 1.2195402e-06 5.3465887e-06 5.2723549e-06 -6.9603229e-06 -0.0065373453 0 15919600 -0.0065373533 -0.0065373533 1.1921127e-06 5.2199585e-06 5.1473186e-06 -6.790939e-06 -0.0065373533 0 15919700 -0.006537361 -0.006537361 1.1652883e-06 5.0975021e-06 5.0264048e-06 -6.6280419e-06 -0.006537361 0 15919800 -0.0065373686 -0.0065373686 1.1390663e-06 4.9790601e-06 4.909456e-06 -6.4713171e-06 -0.0065373686 0 15919900 -0.006537376 -0.006537376 1.1134444e-06 4.8644798e-06 4.7963216e-06 -6.3204682e-06 -0.006537376 0 15920000 -0.0065373833 -0.0065373833 1.0884188e-06 4.753615e-06 4.686857e-06 -6.1752154e-06 -0.0065373833 0 15920100 -0.0065373904 -0.0065373904 1.0639848e-06 4.6463253e-06 4.5809237e-06 -6.0352947e-06 -0.0065373904 0 15920200 -0.0065373974 -0.0065373974 1.0401364e-06 4.5424765e-06 4.4783893e-06 -5.9004566e-06 -0.0065373974 0 15920300 -0.0065374043 -0.0065374043 1.0168667e-06 4.4419397e-06 4.3791262e-06 -5.7704657e-06 -0.0065374043 0 15920400 -0.006537411 -0.006537411 9.9416835e-07 4.3445915e-06 4.2830128e-06 -5.6450992e-06 -0.006537411 0 15920500 -0.0065374176 -0.0065374176 9.7203289e-07 4.2503133e-06 4.1899319e-06 -5.5241465e-06 -0.0065374176 0 15920600 -0.0065374241 -0.0065374241 9.5045157e-07 4.1589916e-06 4.0997714e-06 -5.4074083e-06 -0.0065374241 0 15920700 -0.0065374304 -0.0065374304 9.2941505e-07 4.0705175e-06 4.0124238e-06 -5.2946962e-06 -0.0065374304 0 15920800 -0.0065374367 -0.0065374367 9.0891363e-07 3.9847866e-06 3.9277857e-06 -5.1858314e-06 -0.0065374367 0 15920900 -0.0065374429 -0.0065374429 8.8893726e-07 3.9016984e-06 3.8457583e-06 -5.0806448e-06 -0.0065374429 0 15921000 -0.0065374489 -0.0065374489 8.6947564e-07 3.8211567e-06 3.7662463e-06 -4.9789761e-06 -0.0065374489 0 15921100 -0.0065374549 -0.0065374549 8.5051825e-07 3.7430694e-06 3.6891586e-06 -4.8806733e-06 -0.0065374549 0 15921200 -0.0065374607 -0.0065374607 8.3205444e-07 3.6673476e-06 3.6144077e-06 -4.785592e-06 -0.0065374607 0 15921300 -0.0065374665 -0.0065374665 8.1407345e-07 3.5939063e-06 3.5419095e-06 -4.6935954e-06 -0.0065374665 0 15921400 -0.0065374722 -0.0065374722 7.9656445e-07 3.5226637e-06 3.4715832e-06 -4.6045536e-06 -0.0065374722 0 15921500 -0.0065374778 -0.0065374778 7.7951659e-07 3.4535415e-06 3.4033514e-06 -4.5183432e-06 -0.0065374778 0 15921600 -0.0065374833 -0.0065374833 7.6291901e-07 3.3864643e-06 3.3371396e-06 -4.4348468e-06 -0.0065374833 0 15921700 -0.0065374887 -0.0065374887 7.4676093e-07 3.3213596e-06 3.2728763e-06 -4.3539531e-06 -0.0065374887 0 15921800 -0.0065374941 -0.0065374941 7.3103158e-07 3.2581579e-06 3.2104928e-06 -4.275556e-06 -0.0065374941 0 15921900 -0.0065374993 -0.0065374993 7.1572031e-07 3.1967925e-06 3.1499231e-06 -4.1995546e-06 -0.0065374993 0 15922000 -0.0065375046 -0.0065375046 7.0081658e-07 3.137199e-06 3.0911038e-06 -4.1258531e-06 -0.0065375046 0 15922100 -0.0065375097 -0.0065375097 6.8630995e-07 3.0793159e-06 3.0339739e-06 -4.0543599e-06 -0.0065375097 0 15922200 -0.0065375148 -0.0065375148 6.7219013e-07 3.0230837e-06 2.9784748e-06 -3.9849881e-06 -0.0065375148 0 15922300 -0.0065375198 -0.0065375198 6.5844696e-07 2.9684455e-06 2.9245502e-06 -3.9176548e-06 -0.0065375198 0 15922400 -0.0065375247 -0.0065375247 6.4507048e-07 2.9153464e-06 2.8721459e-06 -3.8522809e-06 -0.0065375247 0 15922500 -0.0065375296 -0.0065375296 6.3205085e-07 2.8637338e-06 2.8212097e-06 -3.788791e-06 -0.0065375296 0 15922600 -0.0065375344 -0.0065375344 6.1937847e-07 2.8135569e-06 2.7716918e-06 -3.7271133e-06 -0.0065375344 0 15922700 -0.0065375391 -0.0065375391 6.0704387e-07 2.7647669e-06 2.7235438e-06 -3.6671791e-06 -0.0065375391 0 15922800 -0.0065375438 -0.0065375438 5.950378e-07 2.717317e-06 2.6767194e-06 -3.6089231e-06 -0.0065375438 0 15922900 -0.0065375484 -0.0065375484 5.8335119e-07 2.671162e-06 2.6311741e-06 -3.5522826e-06 -0.0065375484 0 15923000 -0.006537553 -0.006537553 5.7197517e-07 2.6262586e-06 2.5868649e-06 -3.4971979e-06 -0.006537553 0 15923100 -0.0065375575 -0.0065375575 5.6090106e-07 2.5825648e-06 2.5437504e-06 -3.443612e-06 -0.0065375575 0 15923200 -0.006537562 -0.006537562 5.501204e-07 2.5400405e-06 2.5017911e-06 -3.3914704e-06 -0.006537562 0 15923300 -0.0065375664 -0.0065375664 5.3962491e-07 2.4986469e-06 2.4609486e-06 -3.3407208e-06 -0.0065375664 0 15923400 -0.0065375708 -0.0065375708 5.2940652e-07 2.4583468e-06 2.4211861e-06 -3.2913134e-06 -0.0065375708 0 15923500 -0.0065375751 -0.0065375751 5.1945736e-07 2.4191044e-06 2.3824682e-06 -3.2432005e-06 -0.0065375751 0 15923600 -0.0065375794 -0.0065375794 5.0976975e-07 2.3808849e-06 2.3447606e-06 -3.1963363e-06 -0.0065375794 0 15923700 -0.0065375836 -0.0065375836 5.0033622e-07 2.3436552e-06 2.3080306e-06 -3.1506772e-06 -0.0065375836 0 15923800 -0.0065375878 -0.0065375878 4.9114949e-07 2.3073833e-06 2.2722464e-06 -3.1061812e-06 -0.0065375878 0 15923900 -0.006537592 -0.006537592 4.8220245e-07 2.2720381e-06 2.2373775e-06 -3.0628082e-06 -0.006537592 0 15924000 -0.0065375961 -0.0065375961 4.7348822e-07 2.2375899e-06 2.2033945e-06 -3.0205198e-06 -0.0065375961 0 15924100 -0.0065376001 -0.0065376001 4.6500008e-07 2.2040102e-06 2.1702692e-06 -2.9792791e-06 -0.0065376001 0 15924200 -0.0065376041 -0.0065376041 4.567315e-07 2.1712712e-06 2.1379741e-06 -2.9390508e-06 -0.0065376041 0 15924300 -0.0065376081 -0.0065376081 4.4867612e-07 2.1393463e-06 2.106483e-06 -2.8998009e-06 -0.0065376081 0 15924400 -0.006537612 -0.006537612 4.408278e-07 2.1082098e-06 2.0757705e-06 -2.8614969e-06 -0.006537612 0 15924500 -0.0065376159 -0.0065376159 4.3318051e-07 2.0778371e-06 2.0458121e-06 -2.8241077e-06 -0.0065376159 0 15924600 -0.0065376198 -0.0065376198 4.2572845e-07 2.0482041e-06 2.0165844e-06 -2.7876032e-06 -0.0065376198 0 15924700 -0.0065376236 -0.0065376236 4.1846595e-07 2.019288e-06 1.9880645e-06 -2.7519547e-06 -0.0065376236 0 15924800 -0.0065376274 -0.0065376274 4.1138752e-07 1.9910666e-06 1.9602305e-06 -2.7171345e-06 -0.0065376274 0 15924900 -0.0065376311 -0.0065376311 4.0448781e-07 1.9635183e-06 1.9330613e-06 -2.6831162e-06 -0.0065376311 0 15925000 -0.0065376348 -0.0065376348 3.9776166e-07 1.9366227e-06 1.9065365e-06 -2.6498742e-06 -0.0065376348 0 15925100 -0.0065376385 -0.0065376385 3.9120403e-07 1.9103596e-06 1.8806364e-06 -2.6173839e-06 -0.0065376385 0 15925200 -0.0065376421 -0.0065376421 3.8481004e-07 1.88471e-06 1.8553419e-06 -2.5856219e-06 -0.0065376421 0 15925300 -0.0065376457 -0.0065376457 3.7857497e-07 1.8596553e-06 1.8306349e-06 -2.5545653e-06 -0.0065376457 0 15925400 -0.0065376493 -0.0065376493 3.724942e-07 1.8351776e-06 1.8064975e-06 -2.5241925e-06 -0.0065376493 0 15925500 -0.0065376528 -0.0065376528 3.665633e-07 1.8112596e-06 1.7829127e-06 -2.4944824e-06 -0.0065376528 0 15925600 -0.0065376563 -0.0065376563 3.6077793e-07 1.7878845e-06 1.7598641e-06 -2.4654148e-06 -0.0065376563 0 15925700 -0.0065376598 -0.0065376598 3.5513391e-07 1.7650364e-06 1.7373356e-06 -2.4369703e-06 -0.0065376598 0 15925800 -0.0065376632 -0.0065376632 3.4962716e-07 1.7426996e-06 1.715312e-06 -2.4091301e-06 -0.0065376632 0 15925900 -0.0065376667 -0.0065376667 3.4425374e-07 1.7208591e-06 1.6937784e-06 -2.3818762e-06 -0.0065376667 0 15926000 -0.00653767 -0.00653767 3.3900983e-07 1.6995004e-06 1.6727204e-06 -2.3551913e-06 -0.00653767 0 15926100 -0.0065376734 -0.0065376734 3.3389172e-07 1.6786095e-06 1.6521243e-06 -2.3290586e-06 -0.0065376734 0 15926200 -0.0065376767 -0.0065376767 3.2889582e-07 1.6581729e-06 1.6319766e-06 -2.303462e-06 -0.0065376767 0 15926300 -0.00653768 -0.00653768 3.2401863e-07 1.6381774e-06 1.6122644e-06 -2.2783859e-06 -0.00653768 0 15926400 -0.0065376833 -0.0065376833 3.1925678e-07 1.6186104e-06 1.5929752e-06 -2.2538152e-06 -0.0065376833 0 15926500 -0.0065376865 -0.0065376865 3.1460699e-07 1.5994597e-06 1.5740969e-06 -2.2297357e-06 -0.0065376865 0 15926600 -0.0065376898 -0.0065376898 3.1006608e-07 1.5807135e-06 1.5556179e-06 -2.2061332e-06 -0.0065376898 0 15926700 -0.0065376929 -0.0065376929 3.0563097e-07 1.5623604e-06 1.537527e-06 -2.1829944e-06 -0.0065376929 0 15926709 -0.0065376932 -0.0065376932 3.052369e-07 1.5607275e-06 1.5359174e-06 -2.1809342e-06 -0.0065376932 0 Loop time of 46.7096 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653698649327 -0.00653769319511 -0.00653769322685 Force two-norm initial, final = 4.74718e-05 5.63395e-06 Force max component initial, final = 4.47703e-05 1.29468e-06 Final line search alpha, max atom move = 1 1.29468e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.972 | 41.972 | 41.972 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3451 | 1.3451 | 1.3451 | 0.0 | 2.88 Output | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.01 Modify | 0.075109 | 0.075109 | 0.075109 | 0.0 | 0.16 Other | | 3.314 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15926709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15926709 -0.0065348937 -0.0065348937 0.004022148 -0.0020145322 0.00053137054 0.013549606 -0.0065348937 0 15926800 -0.0065349118 -0.0065349118 2.0114944e-06 -8.4260418e-07 9.6795539e-06 -2.8024665e-06 -0.0065349118 0 15926900 -0.0065349227 -0.0065349227 1.9297131e-06 8.5388336e-06 7.3695404e-06 -1.0119235e-05 -0.0065349227 0 15927000 -0.0065349332 -0.0065349332 1.8889431e-06 8.3141599e-06 7.1472468e-06 -9.7945775e-06 -0.0065349332 0 15927100 -0.0065349434 -0.0065349434 1.848444e-06 8.0808126e-06 6.946907e-06 -9.4823876e-06 -0.0065349434 0 15927200 -0.0065349532 -0.0065349532 1.8082773e-06 7.8558296e-06 6.7537775e-06 -9.1847751e-06 -0.0065349532 0 15927300 -0.0065349626 -0.0065349626 1.7685093e-06 7.6389147e-06 6.5675291e-06 -8.9009159e-06 -0.0065349626 0 15927400 -0.0065349718 -0.0065349718 1.7291975e-06 7.4297428e-06 6.3878877e-06 -8.6300381e-06 -0.0065349718 0 15927500 -0.0065349806 -0.0065349806 1.6903918e-06 7.2280031e-06 6.2145914e-06 -8.371419e-06 -0.0065349806 0 15927600 -0.0065349892 -0.0065349892 1.6521352e-06 7.0333985e-06 6.0473892e-06 -8.1243821e-06 -0.0065349892 0 15927700 -0.0065349976 -0.0065349976 1.6144642e-06 6.8456448e-06 5.8860413e-06 -7.8882935e-06 -0.0065349976 0 15927800 -0.0065350056 -0.0065350056 1.5774096e-06 6.6644702e-06 5.7303177e-06 -7.6625591e-06 -0.0065350056 0 15927900 -0.0065350135 -0.0065350135 1.5409971e-06 6.4896146e-06 5.5799986e-06 -7.4466218e-06 -0.0065350135 0 15928000 -0.0065350212 -0.0065350212 1.5052478e-06 6.3208294e-06 5.4348732e-06 -7.2399591e-06 -0.0065350212 0 15928100 -0.0065350286 -0.0065350286 1.4701786e-06 6.1578763e-06 5.2947397e-06 -7.0420803e-06 -0.0065350286 0 15928200 -0.0065350358 -0.0065350358 1.4358026e-06 6.0005275e-06 5.159405e-06 -6.8525248e-06 -0.0065350358 0 15928300 -0.0065350429 -0.0065350429 1.4021296e-06 5.8485649e-06 5.0286838e-06 -6.6708599e-06 -0.0065350429 0 15928400 -0.0065350498 -0.0065350498 1.3691664e-06 5.7017795e-06 4.9023988e-06 -6.4966789e-06 -0.0065350498 0 15928500 -0.0065350565 -0.0065350565 1.3369172e-06 5.5599711e-06 4.7803798e-06 -6.3295992e-06 -0.0065350565 0 15928600 -0.0065350631 -0.0065350631 1.3053837e-06 5.4229482e-06 4.662464e-06 -6.1692612e-06 -0.0065350631 0 15928700 -0.0065350695 -0.0065350695 1.2745654e-06 5.2905273e-06 4.5484951e-06 -6.0153261e-06 -0.0065350695 0 15928800 -0.0065350758 -0.0065350758 1.2444602e-06 5.1625322e-06 4.4383234e-06 -5.867475e-06 -0.0065350758 0 15928847 -0.0065350787 -0.0065350787 1.2308502e-06 5.1050941e-06 4.3888798e-06 -5.8014231e-06 -0.0065350787 0 Loop time of 9.99982 on 1 procs for 2138 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653489374047 -0.00653507866975 -0.00653507866975 Force two-norm initial, final = 3.78763e-05 7.84556e-06 Force max component initial, final = 3.58731e-05 1.92565e-06 Final line search alpha, max atom move = 0.5 9.62827e-07 Iterations, force evaluations = 2138 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0876 | 9.0876 | 9.0876 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23656 | 0.23656 | 0.23656 | 0.0 | 2.37 Output | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.01 Modify | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.23 Other | | 0.6522 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15928847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15928847 -0.0065325394 -0.0065325394 0.0036767591 -0.0010411583 0.0006016924 0.011469743 -0.0065325394 0 15928900 -0.0065325533 -0.0065325533 4.62287e-06 -8.1902176e-05 -1.3998487e-05 0.00010976927 -0.0065325533 0 15929000 -0.0065325689 -0.0065325689 2.2913193e-06 1.1423094e-05 9.1052926e-06 -1.3654429e-05 -0.0065325689 0 15929100 -0.0065325839 -0.0065325839 2.2480469e-06 1.1201784e-05 8.769414e-06 -1.3227057e-05 -0.0065325839 0 15929200 -0.0065325983 -0.0065325983 2.2046427e-06 1.0875162e-05 8.5149557e-06 -1.277619e-05 -0.0065325983 0 15929300 -0.0065326122 -0.0065326122 2.1610616e-06 1.0560472e-05 8.2701028e-06 -1.234739e-05 -0.0065326122 0 15929400 -0.0065326255 -0.0065326255 2.1174371e-06 1.0257464e-05 8.0342181e-06 -1.1939371e-05 -0.0065326255 0 15929500 -0.0065326384 -0.0065326384 2.0738874e-06 9.9656449e-06 7.8069317e-06 -1.1550914e-05 -0.0065326384 0 15929600 -0.0065326509 -0.0065326509 2.0305172e-06 9.6845463e-06 7.5878909e-06 -1.1180886e-05 -0.0065326509 0 15929700 -0.0065326629 -0.0065326629 1.9874185e-06 9.4137206e-06 7.3767588e-06 -1.0828224e-05 -0.0065326629 0 15929800 -0.0065326745 -0.0065326745 1.9446722e-06 9.1527409e-06 7.1732138e-06 -1.0491938e-05 -0.0065326745 0 15929900 -0.0065326857 -0.0065326857 1.9023489e-06 8.9012001e-06 6.9769485e-06 -1.0171102e-05 -0.0065326857 0 15930000 -0.0065326966 -0.0065326966 1.86051e-06 8.6587098e-06 6.787669e-06 -9.8648488e-06 -0.0065326966 0 15930100 -0.0065327071 -0.0065327071 1.8192087e-06 8.4248992e-06 6.6050946e-06 -9.5723678e-06 -0.0065327071 0 15930200 -0.0065327174 -0.0065327174 1.7784904e-06 8.1994144e-06 6.4289568e-06 -9.2928999e-06 -0.0065327174 0 15930300 -0.0065327273 -0.0065327273 1.738394e-06 7.9819173e-06 6.258999e-06 -9.0257342e-06 -0.0065327273 0 15930400 -0.006532737 -0.006532737 1.6989522e-06 7.7720852e-06 6.0949756e-06 -8.7702043e-06 -0.006532737 0 15930500 -0.0065327463 -0.0065327463 1.660192e-06 7.5696096e-06 5.9366517e-06 -8.5256854e-06 -0.0065327463 0 15930600 -0.0065327555 -0.0065327555 1.6221357e-06 7.3741959e-06 5.7838027e-06 -8.2915917e-06 -0.0065327555 0 15930700 -0.0065327644 -0.0065327644 1.584801e-06 7.1855624e-06 5.6362136e-06 -8.067373e-06 -0.0065327644 0 15930800 -0.0065327731 -0.0065327731 1.5482018e-06 7.0034398e-06 5.4936785e-06 -7.852513e-06 -0.0065327731 0 15930900 -0.0065327815 -0.0065327815 1.5123482e-06 6.8275706e-06 5.3560004e-06 -7.6465266e-06 -0.0065327815 0 15931000 -0.0065327898 -0.0065327898 1.4772472e-06 6.6577085e-06 5.2229908e-06 -7.4489578e-06 -0.0065327898 0 15931100 -0.0065327978 -0.0065327978 1.4429031e-06 6.4936181e-06 5.0944689e-06 -7.2593778e-06 -0.0065327978 0 15931200 -0.0065328057 -0.0065328057 1.4093174e-06 6.3350739e-06 4.9702619e-06 -7.0773835e-06 -0.0065328057 0 15931300 -0.0065328134 -0.0065328134 1.3764897e-06 6.1818602e-06 4.850204e-06 -6.902595e-06 -0.0065328134 0 15931400 -0.006532821 -0.006532821 1.3444173e-06 6.0337705e-06 4.7341364e-06 -6.734655e-06 -0.006532821 0 15931500 -0.0065328283 -0.0065328283 1.313096e-06 5.8906074e-06 4.6219071e-06 -6.5732266e-06 -0.0065328283 0 15931600 -0.0065328356 -0.0065328356 1.2825197e-06 5.7521815e-06 4.5133702e-06 -6.4179925e-06 -0.0065328356 0 15931700 -0.0065328427 -0.0065328427 1.2526815e-06 5.6183116e-06 4.4083861e-06 -6.2686532e-06 -0.0065328427 0 15931800 -0.0065328496 -0.0065328496 1.2235728e-06 5.4888241e-06 4.3068208e-06 -6.1249265e-06 -0.0065328496 0 15931900 -0.0065328564 -0.0065328564 1.1951843e-06 5.3635528e-06 4.2085459e-06 -5.9865458e-06 -0.0065328564 0 15932000 -0.0065328631 -0.0065328631 1.1675058e-06 5.2423383e-06 4.1134383e-06 -5.8532593e-06 -0.0065328631 0 15932100 -0.0065328697 -0.0065328697 1.1405261e-06 5.1250279e-06 4.0213798e-06 -5.7248293e-06 -0.0065328697 0 15932200 -0.0065328761 -0.0065328761 1.1142337e-06 5.0114752e-06 3.9322572e-06 -5.6010312e-06 -0.0065328761 0 15932300 -0.0065328825 -0.0065328825 1.0886165e-06 4.9015399e-06 3.8459619e-06 -5.4816523e-06 -0.0065328825 0 15932400 -0.0065328887 -0.0065328887 1.0636618e-06 4.7950875e-06 3.7623895e-06 -5.3664917e-06 -0.0065328887 0 15932500 -0.0065328948 -0.0065328948 1.0393567e-06 4.691989e-06 3.6814401e-06 -5.2553591e-06 -0.0065328948 0 15932600 -0.0065329009 -0.0065329009 1.0156879e-06 4.5921206e-06 3.6030176e-06 -5.1480744e-06 -0.0065329009 0 15932700 -0.0065329068 -0.0065329068 9.9264215e-07 4.4953636e-06 3.5270299e-06 -5.0444671e-06 -0.0065329068 0 15932800 -0.0065329126 -0.0065329126 9.7020579e-07 4.4016042e-06 3.4533885e-06 -4.9443754e-06 -0.0065329126 0 15932900 -0.0065329184 -0.0065329184 9.483652e-07 4.3107331e-06 3.3820085e-06 -4.847646e-06 -0.0065329184 0 15933000 -0.0065329241 -0.0065329241 9.2710671e-07 4.2226454e-06 3.3128083e-06 -4.7541336e-06 -0.0065329241 0 15933100 -0.0065329297 -0.0065329297 9.0641662e-07 4.1372404e-06 3.2457097e-06 -4.6637002e-06 -0.0065329297 0 15933200 -0.0065329352 -0.0065329352 8.8628129e-07 4.0544215e-06 3.1806374e-06 -4.576215e-06 -0.0065329352 0 15933300 -0.0065329406 -0.0065329406 8.6668717e-07 3.974096e-06 3.1175191e-06 -4.4915536e-06 -0.0065329406 0 15933400 -0.006532946 -0.006532946 8.4762077e-07 3.8961746e-06 3.0562855e-06 -4.4095978e-06 -0.006532946 0 15933500 -0.0065329513 -0.0065329513 8.2906877e-07 3.8205719e-06 2.9968699e-06 -4.3302355e-06 -0.0065329513 0 15933600 -0.0065329565 -0.0065329565 8.1101795e-07 3.7472057e-06 2.9392081e-06 -4.2533599e-06 -0.0065329565 0 15933700 -0.0065329616 -0.0065329616 7.9345533e-07 3.675997e-06 2.8832386e-06 -4.1788696e-06 -0.0065329616 0 15933800 -0.0065329667 -0.0065329667 7.7636807e-07 3.6068699e-06 2.8289022e-06 -4.1066678e-06 -0.0065329667 0 15933900 -0.0065329717 -0.0065329717 7.5974352e-07 3.5397515e-06 2.7761419e-06 -4.0366628e-06 -0.0065329717 0 15934000 -0.0065329767 -0.0065329767 7.4356927e-07 3.4745718e-06 2.7249031e-06 -3.968767e-06 -0.0065329767 0 15934100 -0.0065329816 -0.0065329816 7.2783313e-07 3.4112634e-06 2.6751331e-06 -3.902897e-06 -0.0065329816 0 15934200 -0.0065329865 -0.0065329865 7.1252314e-07 3.3497615e-06 2.6267813e-06 -3.8389734e-06 -0.0065329865 0 15934300 -0.0065329912 -0.0065329912 6.9762756e-07 3.290004e-06 2.5797991e-06 -3.7769204e-06 -0.0065329912 0 15934400 -0.006532996 -0.006532996 6.8313493e-07 3.2319309e-06 2.5341397e-06 -3.7166657e-06 -0.006532996 0 15934500 -0.0065330007 -0.0065330007 6.6903399e-07 3.1754846e-06 2.489758e-06 -3.6581406e-06 -0.0065330007 0 15934600 -0.0065330053 -0.0065330053 6.5531378e-07 3.1206099e-06 2.4466107e-06 -3.6012793e-06 -0.0065330053 0 15934700 -0.0065330099 -0.0065330099 6.4196353e-07 3.0672534e-06 2.4046561e-06 -3.5460189e-06 -0.0065330099 0 15934800 -0.0065330144 -0.0065330144 6.289728e-07 3.0153639e-06 2.3638541e-06 -3.4922996e-06 -0.0065330144 0 15934900 -0.0065330189 -0.0065330189 6.1633133e-07 2.964892e-06 2.3241661e-06 -3.4400641e-06 -0.0065330189 0 15935000 -0.0065330233 -0.0065330233 6.0402916e-07 2.9157904e-06 2.2855549e-06 -3.3892578e-06 -0.0065330233 0 15935100 -0.0065330277 -0.0065330277 5.9205657e-07 2.8680132e-06 2.2479848e-06 -3.3398283e-06 -0.0065330277 0 15935200 -0.0065330321 -0.0065330321 5.8040407e-07 2.8215166e-06 2.2114212e-06 -3.2917256e-06 -0.0065330321 0 15935300 -0.0065330364 -0.0065330364 5.6906244e-07 2.7762582e-06 2.1758309e-06 -3.2449019e-06 -0.0065330364 0 15935400 -0.0065330406 -0.0065330406 5.5802268e-07 2.7321973e-06 2.1411821e-06 -3.1993114e-06 -0.0065330406 0 15935500 -0.0065330449 -0.0065330449 5.4727606e-07 2.6892946e-06 2.107444e-06 -3.1549104e-06 -0.0065330449 0 15935600 -0.006533049 -0.006533049 5.3681406e-07 2.6475122e-06 2.0745869e-06 -3.1116569e-06 -0.006533049 0 15935700 -0.0065330532 -0.0065330532 5.2662842e-07 2.6068139e-06 2.0425822e-06 -3.0695108e-06 -0.0065330532 0 15935800 -0.0065330573 -0.0065330573 5.1671108e-07 2.5671644e-06 2.0114025e-06 -3.0284336e-06 -0.0065330573 0 15935900 -0.0065330613 -0.0065330613 5.0705422e-07 2.5285301e-06 1.9810211e-06 -2.9883885e-06 -0.0065330613 0 15936000 -0.0065330654 -0.0065330654 4.9765025e-07 2.4908783e-06 1.9514126e-06 -2.9493401e-06 -0.0065330654 0 15936100 -0.0065330694 -0.0065330694 4.8849177e-07 2.4541776e-06 1.9225523e-06 -2.9112546e-06 -0.0065330694 0 15936200 -0.0065330733 -0.0065330733 4.7957163e-07 2.4183978e-06 1.8944165e-06 -2.8740994e-06 -0.0065330733 0 15936300 -0.0065330772 -0.0065330772 4.7088286e-07 2.3835098e-06 1.8669822e-06 -2.8378434e-06 -0.0065330772 0 15936400 -0.0065330811 -0.0065330811 4.6241869e-07 2.3494855e-06 1.8402274e-06 -2.8024568e-06 -0.0065330811 0 15936500 -0.006533085 -0.006533085 4.5417256e-07 2.3162976e-06 1.8141308e-06 -2.7679107e-06 -0.006533085 0 15936600 -0.0065330888 -0.0065330888 4.461381e-07 2.2839201e-06 1.7886719e-06 -2.7341777e-06 -0.0065330888 0 15936700 -0.0065330926 -0.0065330926 4.3830914e-07 2.2523279e-06 1.7638309e-06 -2.7012313e-06 -0.0065330926 0 15936800 -0.0065330964 -0.0065330964 4.3067966e-07 2.2214965e-06 1.7395886e-06 -2.6690461e-06 -0.0065330964 0 15936900 -0.0065331001 -0.0065331001 4.2324385e-07 2.1914025e-06 1.7159266e-06 -2.6375975e-06 -0.0065331001 0 15937000 -0.0065331038 -0.0065331038 4.1599607e-07 2.1620233e-06 1.6928272e-06 -2.6068622e-06 -0.0065331038 0 15937100 -0.0065331074 -0.0065331074 4.0893084e-07 2.133337e-06 1.6702732e-06 -2.5768177e-06 -0.0065331074 0 15937200 -0.0065331111 -0.0065331111 4.0204285e-07 2.1053226e-06 1.648248e-06 -2.547442e-06 -0.0065331111 0 15937300 -0.0065331147 -0.0065331147 3.9532694e-07 2.0779598e-06 1.6267356e-06 -2.5187145e-06 -0.0065331147 0 15937400 -0.0065331183 -0.0065331183 3.8877814e-07 2.0512289e-06 1.6057206e-06 -2.4906151e-06 -0.0065331183 0 15937500 -0.0065331218 -0.0065331218 3.8239158e-07 2.0251109e-06 1.5851881e-06 -2.4631243e-06 -0.0065331218 0 15937600 -0.0065331253 -0.0065331253 3.7616258e-07 1.9995876e-06 1.5651238e-06 -2.4362236e-06 -0.0065331253 0 15937700 -0.0065331288 -0.0065331288 3.700866e-07 1.9746414e-06 1.5455136e-06 -2.4098952e-06 -0.0065331288 0 15937800 -0.0065331323 -0.0065331323 3.6415919e-07 1.950255e-06 1.5263443e-06 -2.3841217e-06 -0.0065331323 0 15937900 -0.0065331357 -0.0065331357 3.5837611e-07 1.9264121e-06 1.5076027e-06 -2.3588865e-06 -0.0065331357 0 15938000 -0.0065331392 -0.0065331392 3.5273319e-07 1.9030968e-06 1.4892765e-06 -2.3341737e-06 -0.0065331392 0 15938100 -0.0065331426 -0.0065331426 3.4722642e-07 1.8802936e-06 1.4713535e-06 -2.3099679e-06 -0.0065331426 0 15938200 -0.0065331459 -0.0065331459 3.4185191e-07 1.8579878e-06 1.4538221e-06 -2.2862541e-06 -0.0065331459 0 15938300 -0.0065331493 -0.0065331493 3.3660587e-07 1.8361649e-06 1.4366708e-06 -2.2630181e-06 -0.0065331493 0 15938400 -0.0065331526 -0.0065331526 3.3148464e-07 1.8148111e-06 1.4198889e-06 -2.240246e-06 -0.0065331526 0 15938500 -0.0065331559 -0.0065331559 3.2648468e-07 1.7939129e-06 1.4034657e-06 -2.2179245e-06 -0.0065331559 0 15938600 -0.0065331591 -0.0065331591 3.2160256e-07 1.7734575e-06 1.3873911e-06 -2.1960409e-06 -0.0065331591 0 15938700 -0.0065331624 -0.0065331624 3.1683491e-07 1.7534322e-06 1.3716551e-06 -2.1745826e-06 -0.0065331624 0 15938800 -0.0065331656 -0.0065331656 3.1217854e-07 1.7338249e-06 1.3562483e-06 -2.1535376e-06 -0.0065331656 0 15938847 -0.0065331671 -0.0065331671 3.1002758e-07 1.7247506e-06 1.3491182e-06 -2.1437861e-06 -0.0065331671 0 Loop time of 46.4593 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653253937638 -0.00653316709569 -0.00653316712772 Force two-norm initial, final = 3.3139e-05 5.65971e-06 Force max component initial, final = 3.03747e-05 1.22468e-06 Final line search alpha, max atom move = 1 1.22468e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.112 | 42.112 | 42.112 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97733 | 0.97733 | 0.97733 | 0.0 | 2.10 Output | 0.020056 | 0.020056 | 0.020056 | 0.0 | 0.04 Modify | 0.031325 | 0.031325 | 0.031325 | 0.0 | 0.07 Other | | 3.319 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15938847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15938847 -0.0065318728 -0.0065318728 0.0018998884 -0.0014730521 0.00021338035 0.006959337 -0.0065318728 0 15938900 -0.0065318782 -0.0065318782 2.6271639e-06 -6.9013563e-05 2.170948e-06 7.4724107e-05 -0.0065318782 0 15939000 -0.006531884 -0.006531884 1.3642304e-06 5.5529058e-06 4.2569759e-06 -5.7171907e-06 -0.006531884 0 15939100 -0.0065318897 -0.0065318897 1.3308514e-06 5.5257936e-06 4.0697015e-06 -5.6029408e-06 -0.0065318897 0 15939200 -0.0065318953 -0.0065318953 1.2983848e-06 5.3898073e-06 3.9691521e-06 -5.4638049e-06 -0.0065318953 0 15939300 -0.0065319008 -0.0065319008 1.2667115e-06 5.2581277e-06 3.8722145e-06 -5.3302077e-06 -0.0065319008 0 15939400 -0.0065319061 -0.0065319061 1.2358231e-06 5.1308554e-06 3.7784989e-06 -5.2018851e-06 -0.0065319061 0 15939500 -0.0065319114 -0.0065319114 1.2057102e-06 5.0078243e-06 3.6878846e-06 -5.0785782e-06 -0.0065319114 0 15939600 -0.0065319166 -0.0065319166 1.1763624e-06 4.8888744e-06 3.6002561e-06 -4.9600432e-06 -0.0065319166 0 15939700 -0.0065319216 -0.0065319216 1.1477684e-06 4.7738522e-06 3.5155027e-06 -4.8460497e-06 -0.0065319216 0 15939800 -0.0065319266 -0.0065319266 1.119916e-06 4.6626105e-06 3.4335179e-06 -4.7363805e-06 -0.0065319266 0 15939900 -0.0065319315 -0.0065319315 1.0927925e-06 4.5550081e-06 3.3541996e-06 -4.6308302e-06 -0.0065319315 0 15940000 -0.0065319363 -0.0065319363 1.0663847e-06 4.4509095e-06 3.2774498e-06 -4.5292052e-06 -0.0065319363 0 15940100 -0.006531941 -0.006531941 1.0406789e-06 4.3501846e-06 3.2031741e-06 -4.4313221e-06 -0.006531941 0 15940200 -0.0065319457 -0.0065319457 1.0156611e-06 4.2527087e-06 3.1312821e-06 -4.3370076e-06 -0.0065319457 0 15940300 -0.0065319502 -0.0065319502 9.9131696e-07 4.158362e-06 3.0616869e-06 -4.246098e-06 -0.0065319502 0 15940400 -0.0065319548 -0.0065319548 9.6763206e-07 4.0670295e-06 2.9943049e-06 -4.1584382e-06 -0.0065319548 0 15940500 -0.0065319592 -0.0065319592 9.445918e-07 3.9786008e-06 2.9290559e-06 -4.0738813e-06 -0.0065319592 0 15940600 -0.0065319636 -0.0065319636 9.2218144e-07 3.8929699e-06 2.8658627e-06 -3.9922883e-06 -0.0065319636 0 15940700 -0.0065319679 -0.0065319679 9.0038627e-07 3.810035e-06 2.8046513e-06 -3.9135275e-06 -0.0065319679 0 15940800 -0.0065319722 -0.0065319722 8.7919159e-07 3.7296983e-06 2.7453504e-06 -3.837474e-06 -0.0065319722 0 15940900 -0.0065319764 -0.0065319764 8.5858273e-07 3.6518659e-06 2.6878915e-06 -3.7640093e-06 -0.0065319764 0 15941000 -0.0065319805 -0.0065319805 8.3854512e-07 3.5764476e-06 2.6322088e-06 -3.6930211e-06 -0.0065319805 0 15941100 -0.0065319846 -0.0065319846 8.1906431e-07 3.5033566e-06 2.5782391e-06 -3.6244028e-06 -0.0065319846 0 15941200 -0.0065319887 -0.0065319887 8.0012601e-07 3.4325098e-06 2.5259215e-06 -3.5580533e-06 -0.0065319887 0 15941300 -0.0065319927 -0.0065319927 7.8171605e-07 3.3638269e-06 2.4751975e-06 -3.4938762e-06 -0.0065319927 0 15941400 -0.0065319966 -0.0065319966 7.6382048e-07 3.297231e-06 2.4260108e-06 -3.4317804e-06 -0.0065319966 0 15941500 -0.0065320005 -0.0065320005 7.4642557e-07 3.2326483e-06 2.3783073e-06 -3.3716789e-06 -0.0065320005 0 15941600 -0.0065320044 -0.0065320044 7.2951777e-07 3.1700076e-06 2.332035e-06 -3.3134893e-06 -0.0065320044 0 15941700 -0.0065320082 -0.0065320082 7.1308378e-07 3.1092404e-06 2.2871439e-06 -3.2571329e-06 -0.0065320082 0 15941800 -0.006532012 -0.006532012 6.9711056e-07 3.0502811e-06 2.2435857e-06 -3.2025351e-06 -0.006532012 0 15941900 -0.0065320157 -0.0065320157 6.8158529e-07 2.9930665e-06 2.2013141e-06 -3.1496247e-06 -0.0065320157 0 15942000 -0.0065320195 -0.0065320195 6.6649542e-07 2.9375358e-06 2.1602845e-06 -3.098334e-06 -0.0065320195 0 15942100 -0.0065320231 -0.0065320231 6.5182868e-07 2.8836304e-06 2.1204541e-06 -3.0485984e-06 -0.0065320231 0 15942200 -0.0065320267 -0.0065320267 6.3757304e-07 2.8312941e-06 2.0817814e-06 -3.0003564e-06 -0.0065320267 0 15942300 -0.0065320303 -0.0065320303 6.2371675e-07 2.7804727e-06 2.0442269e-06 -2.9535494e-06 -0.0065320303 0 15942400 -0.0065320339 -0.0065320339 6.1024833e-07 2.7311142e-06 2.0077522e-06 -2.9081214e-06 -0.0065320339 0 15942500 -0.0065320374 -0.0065320374 5.9715659e-07 2.6831685e-06 1.9723206e-06 -2.8640192e-06 -0.0065320374 0 15942600 -0.0065320409 -0.0065320409 5.844306e-07 2.6365872e-06 1.9378964e-06 -2.8211919e-06 -0.0065320409 0 15942700 -0.0065320444 -0.0065320444 5.7205967e-07 2.5913241e-06 1.9044457e-06 -2.7795908e-06 -0.0065320444 0 15942800 -0.0065320478 -0.0065320478 5.6003344e-07 2.5473343e-06 1.8719356e-06 -2.7391695e-06 -0.0065320478 0 15942900 -0.0065320512 -0.0065320512 5.4834177e-07 2.5045748e-06 1.8403343e-06 -2.6998838e-06 -0.0065320512 0 15943000 -0.0065320546 -0.0065320546 5.3697482e-07 2.4630043e-06 1.8096114e-06 -2.6616913e-06 -0.0065320546 0 15943100 -0.006532058 -0.006532058 5.2592299e-07 2.4225828e-06 1.7797376e-06 -2.6245514e-06 -0.006532058 0 15943200 -0.0065320613 -0.0065320613 5.1517695e-07 2.3832719e-06 1.7506845e-06 -2.5884256e-06 -0.0065320613 0 15943300 -0.0065320646 -0.0065320646 5.0472761e-07 2.3450347e-06 1.7224249e-06 -2.5532768e-06 -0.0065320646 0 15943400 -0.0065320678 -0.0065320678 4.9456613e-07 2.3078353e-06 1.6949326e-06 -2.5190695e-06 -0.0065320678 0 15943500 -0.0065320711 -0.0065320711 4.8468397e-07 2.2716397e-06 1.6681822e-06 -2.4857699e-06 -0.0065320711 0 15943600 -0.0065320743 -0.0065320743 4.7507277e-07 2.2364145e-06 1.6421493e-06 -2.4533456e-06 -0.0065320743 0 15943700 -0.0065320775 -0.0065320775 4.6572442e-07 2.2021281e-06 1.6168106e-06 -2.4217654e-06 -0.0065320775 0 15943800 -0.0065320806 -0.0065320806 4.5663107e-07 2.1687496e-06 1.5921432e-06 -2.3909997e-06 -0.0065320806 0 15943900 -0.0065320838 -0.0065320838 4.4778508e-07 2.1362496e-06 1.5681255e-06 -2.3610198e-06 -0.0065320838 0 15944000 -0.0065320869 -0.0065320869 4.3917902e-07 2.1045993e-06 1.5447363e-06 -2.3317986e-06 -0.0065320869 0 15944100 -0.00653209 -0.00653209 4.3080571e-07 2.0737715e-06 1.5219554e-06 -2.3033097e-06 -0.00653209 0 15944200 -0.0065320931 -0.0065320931 4.2265816e-07 2.0437395e-06 1.4997632e-06 -2.2755282e-06 -0.0065320931 0 15944300 -0.0065320961 -0.0065320961 4.147296e-07 2.0144778e-06 1.4781408e-06 -2.2484298e-06 -0.0065320961 0 15944400 -0.0065320991 -0.0065320991 4.0701345e-07 1.9859618e-06 1.4570701e-06 -2.2219915e-06 -0.0065320991 0 15944500 -0.0065321021 -0.0065321021 3.9950333e-07 1.9581676e-06 1.4365335e-06 -2.1961911e-06 -0.0065321021 0 15944600 -0.0065321051 -0.0065321051 3.9219306e-07 1.9310725e-06 1.4165141e-06 -2.1710074e-06 -0.0065321051 0 15944700 -0.0065321081 -0.0065321081 3.8507665e-07 1.9046542e-06 1.3969956e-06 -2.1464198e-06 -0.0065321081 0 15944800 -0.006532111 -0.006532111 3.7814829e-07 1.8788915e-06 1.3779621e-06 -2.1224088e-06 -0.006532111 0 15944900 -0.006532114 -0.006532114 3.7140234e-07 1.8537639e-06 1.3593986e-06 -2.0989555e-06 -0.006532114 0 15945000 -0.0065321169 -0.0065321169 3.6483334e-07 1.8292513e-06 1.3412904e-06 -2.0760417e-06 -0.0065321169 0 15945100 -0.0065321198 -0.0065321198 3.5843599e-07 1.8053348e-06 1.3236233e-06 -2.0536501e-06 -0.0065321198 0 15945200 -0.0065321226 -0.0065321226 3.5220517e-07 1.7819959e-06 1.3063836e-06 -2.031764e-06 -0.0065321226 0 15945300 -0.0065321255 -0.0065321255 3.461359e-07 1.7592167e-06 1.2895582e-06 -2.0103672e-06 -0.0065321255 0 15945400 -0.0065321283 -0.0065321283 3.4022338e-07 1.7369799e-06 1.2731344e-06 -1.9894442e-06 -0.0065321283 0 15945500 -0.0065321311 -0.0065321311 3.3446292e-07 1.7152691e-06 1.2570998e-06 -1.9689802e-06 -0.0065321311 0 15945600 -0.0065321339 -0.0065321339 3.2884999e-07 1.6940681e-06 1.2414427e-06 -1.9489608e-06 -0.0065321339 0 15945700 -0.0065321367 -0.0065321367 3.2338024e-07 1.6733615e-06 1.2261515e-06 -1.9293723e-06 -0.0065321367 0 15945800 -0.0065321394 -0.0065321394 3.180494e-07 1.6531344e-06 1.2112153e-06 -1.9102014e-06 -0.0065321394 0 15945900 -0.0065321422 -0.0065321422 3.1285337e-07 1.6333722e-06 1.1966232e-06 -1.8914353e-06 -0.0065321422 0 15946000 -0.0065321449 -0.0065321449 3.0778816e-07 1.6140611e-06 1.1823651e-06 -1.8730617e-06 -0.0065321449 0 15946100 -0.0065321476 -0.0065321476 3.0284992e-07 1.5951876e-06 1.1684309e-06 -1.8550688e-06 -0.0065321476 0 15946200 -0.0065321503 -0.0065321503 2.980349e-07 1.5767386e-06 1.1548111e-06 -1.837445e-06 -0.0065321503 0 15946300 -0.006532153 -0.006532153 2.9333947e-07 1.5587017e-06 1.1414963e-06 -1.8201795e-06 -0.006532153 0 15946400 -0.0065321556 -0.0065321556 2.8876014e-07 1.5410646e-06 1.1284775e-06 -1.8032617e-06 -0.0065321556 0 15946500 -0.0065321583 -0.0065321583 2.8429351e-07 1.5238156e-06 1.1157461e-06 -1.7866812e-06 -0.0065321583 0 15946600 -0.0065321609 -0.0065321609 2.7993628e-07 1.5069434e-06 1.1032937e-06 -1.7704283e-06 -0.0065321609 0 15946700 -0.0065321635 -0.0065321635 2.7568528e-07 1.4904371e-06 1.0911121e-06 -1.7544934e-06 -0.0065321635 0 15946800 -0.0065321661 -0.0065321661 2.7153741e-07 1.4742861e-06 1.0791935e-06 -1.7388674e-06 -0.0065321661 0 15946900 -0.0065321687 -0.0065321687 2.6748967e-07 1.45848e-06 1.0675304e-06 -1.7235414e-06 -0.0065321687 0 15947000 -0.0065321713 -0.0065321713 2.6353917e-07 1.443009e-06 1.0561154e-06 -1.7085069e-06 -0.0065321713 0 15947100 -0.0065321738 -0.0065321738 2.5968312e-07 1.4278636e-06 1.0449414e-06 -1.6937556e-06 -0.0065321738 0 15947200 -0.0065321764 -0.0065321764 2.5591878e-07 1.4130345e-06 1.0340016e-06 -1.6792797e-06 -0.0065321764 0 15947300 -0.0065321789 -0.0065321789 2.5224353e-07 1.3985127e-06 1.0232893e-06 -1.6650714e-06 -0.0065321789 0 15947400 -0.0065321814 -0.0065321814 2.4865481e-07 1.3842896e-06 1.0127981e-06 -1.6511232e-06 -0.0065321814 0 15947500 -0.0065321839 -0.0065321839 2.4515015e-07 1.3703567e-06 1.0025219e-06 -1.6374282e-06 -0.0065321839 0 15947600 -0.0065321864 -0.0065321864 2.4172717e-07 1.3567061e-06 9.9245464e-07 -1.6239792e-06 -0.0065321864 0 15947700 -0.0065321889 -0.0065321889 2.3838353e-07 1.3433299e-06 9.8259049e-07 -1.6107698e-06 -0.0065321889 0 15947800 -0.0065321913 -0.0065321913 2.35117e-07 1.3302204e-06 9.7292385e-07 -1.5977933e-06 -0.0065321913 0 15947900 -0.0065321937 -0.0065321937 2.319254e-07 1.3173704e-06 9.634493e-07 -1.5850435e-06 -0.0065321937 0 15948000 -0.0065321962 -0.0065321962 2.2880661e-07 1.3047728e-06 9.5416156e-07 -1.5725145e-06 -0.0065321962 0 15948100 -0.0065321986 -0.0065321986 2.2575859e-07 1.2924206e-06 9.4505556e-07 -1.5602004e-06 -0.0065321986 0 15948200 -0.006532201 -0.006532201 2.2277938e-07 1.2803072e-06 9.3612636e-07 -1.5480955e-06 -0.006532201 0 15948300 -0.0065322034 -0.0065322034 2.1986704e-07 1.2684263e-06 9.2736919e-07 -1.5361943e-06 -0.0065322034 0 15948400 -0.0065322058 -0.0065322058 2.1701972e-07 1.2567715e-06 9.1877943e-07 -1.5244917e-06 -0.0065322058 0 15948500 -0.0065322081 -0.0065322081 2.142356e-07 1.2453367e-06 9.1035259e-07 -1.5129825e-06 -0.0065322081 0 15948600 -0.0065322105 -0.0065322105 2.1151296e-07 1.2341163e-06 9.0208437e-07 -1.5016617e-06 -0.0065322105 0 15948700 -0.0065322128 -0.0065322128 2.088501e-07 1.2231044e-06 8.9397054e-07 -1.4905246e-06 -0.0065322128 0 15948800 -0.0065322152 -0.0065322152 2.0624537e-07 1.2122956e-06 8.8600707e-07 -1.4795666e-06 -0.0065322152 0 15948847 -0.0065322162 -0.0065322162 2.0504079e-07 1.2072842e-06 8.8231505e-07 -1.4744769e-06 -0.0065322162 0 Loop time of 46.5325 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653187284094 -0.00653221622642 -0.0065322162496 Force two-norm initial, final = 2.03954e-05 4.81429e-06 Force max component initial, final = 1.84355e-05 9.55253e-07 Final line search alpha, max atom move = 1 9.55253e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.166 | 42.166 | 42.166 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3596 | 1.3596 | 1.3596 | 0.0 | 2.92 Output | 0.0034909 | 0.0034909 | 0.0034909 | 0.0 | 0.01 Modify | 0.084448 | 0.084448 | 0.084448 | 0.0 | 0.18 Other | | 2.919 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15948847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15948847 -0.0065314747 -0.0065314747 0.0011012982 -0.00062089717 0.00015906758 0.0037657243 -0.0065314747 0 15948900 -0.006531477 -0.006531477 1.5516605e-06 -3.3681026e-05 -1.1554139e-06 3.9491422e-05 -0.006531477 0 15949000 -0.0065314802 -0.0065314802 8.3991608e-07 3.2466573e-06 2.3910697e-06 -3.1179788e-06 -0.0065314802 0 15949100 -0.0065314834 -0.0065314834 8.1940285e-07 3.2275526e-06 2.3017278e-06 -3.0710718e-06 -0.0065314834 0 15949200 -0.0065314865 -0.0065314865 7.9951505e-07 3.1573039e-06 2.2512618e-06 -3.0100205e-06 -0.0065314865 0 15949300 -0.0065314895 -0.0065314895 7.8018533e-07 3.0891557e-06 2.2025048e-06 -2.9511044e-06 -0.0065314895 0 15949400 -0.0065314926 -0.0065314926 7.6139966e-07 3.0231554e-06 2.1552789e-06 -2.8942353e-06 -0.0065314926 0 15949500 -0.0065314956 -0.0065314956 7.4314411e-07 2.9592269e-06 2.1095296e-06 -2.8393242e-06 -0.0065314956 0 15949600 -0.0065314985 -0.0065314985 7.2540493e-07 2.8972963e-06 2.0652049e-06 -2.7862864e-06 -0.0065314985 0 15949700 -0.0065315014 -0.0065315014 7.0816852e-07 2.8372927e-06 2.0222547e-06 -2.7350418e-06 -0.0065315014 0 15949800 -0.0065315043 -0.0065315043 6.9142149e-07 2.7791479e-06 1.9806306e-06 -2.685514e-06 -0.0065315043 0 15949900 -0.0065315072 -0.0065315072 6.7515063e-07 2.7227962e-06 1.9402862e-06 -2.6376306e-06 -0.0065315072 0 15950000 -0.00653151 -0.00653151 6.59343e-07 2.6681746e-06 1.9011769e-06 -2.5913225e-06 -0.00653151 0 15950100 -0.0065315128 -0.0065315128 6.4398583e-07 2.6152223e-06 1.8632595e-06 -2.5465243e-06 -0.0065315128 0 15950200 -0.0065315156 -0.0065315156 6.2906663e-07 2.5638808e-06 1.8264927e-06 -2.5031735e-06 -0.0065315156 0 15950300 -0.0065315184 -0.0065315184 6.1457312e-07 2.5140938e-06 1.7908364e-06 -2.4612108e-06 -0.0065315184 0 15950400 -0.0065315211 -0.0065315211 6.0049329e-07 2.4658073e-06 1.7562523e-06 -2.4205797e-06 -0.0065315211 0 15950500 -0.0065315238 -0.0065315238 5.8681541e-07 2.418969e-06 1.7227035e-06 -2.3812263e-06 -0.0065315238 0 15950600 -0.0065315265 -0.0065315265 5.7352797e-07 2.373529e-06 1.6901542e-06 -2.3430992e-06 -0.0065315265 0 15950700 -0.0065315291 -0.0065315291 5.6061973e-07 2.3294387e-06 1.6585701e-06 -2.3061497e-06 -0.0065315291 0 15950800 -0.0065315318 -0.0065315318 5.4807973e-07 2.2866519e-06 1.6279183e-06 -2.270331e-06 -0.0065315318 0 15950900 -0.0065315344 -0.0065315344 5.3589725e-07 2.2451236e-06 1.5981667e-06 -2.2355986e-06 -0.0065315344 0 15951000 -0.006531537 -0.006531537 5.2406184e-07 2.2048109e-06 1.5692849e-06 -2.2019103e-06 -0.006531537 0 15951100 -0.0065315396 -0.0065315396 5.1256331e-07 2.1656721e-06 1.5412432e-06 -2.1692253e-06 -0.0065315396 0 15951200 -0.0065315421 -0.0065315421 5.0139175e-07 2.1276674e-06 1.5140131e-06 -2.1375052e-06 -0.0065315421 0 15951300 -0.0065315446 -0.0065315446 4.9053747e-07 2.0907581e-06 1.4875673e-06 -2.106713e-06 -0.0065315446 0 15951400 -0.0065315472 -0.0065315472 4.7999106e-07 2.0549073e-06 1.4618793e-06 -2.0768134e-06 -0.0065315472 0 15951500 -0.0065315497 -0.0065315497 4.6974336e-07 2.0200792e-06 1.4369236e-06 -2.0477727e-06 -0.0065315497 0 15951600 -0.0065315521 -0.0065315521 4.5978544e-07 1.9862393e-06 1.4126757e-06 -2.0195587e-06 -0.0065315521 0 15951700 -0.0065315546 -0.0065315546 4.5010865e-07 1.9533546e-06 1.3891119e-06 -1.9921406e-06 -0.0065315546 0 15951800 -0.006531557 -0.006531557 4.4070454e-07 1.921393e-06 1.3662095e-06 -1.9654888e-06 -0.006531557 0 15951900 -0.0065315595 -0.0065315595 4.3156492e-07 1.8903237e-06 1.3439464e-06 -1.9395754e-06 -0.0065315595 0 15952000 -0.0065315619 -0.0065315619 4.2268183e-07 1.8601171e-06 1.3223015e-06 -1.9143731e-06 -0.0065315619 0 15952100 -0.0065315643 -0.0065315643 4.1404753e-07 1.8307446e-06 1.3012544e-06 -1.8898564e-06 -0.0065315643 0 15952200 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1.5089297e-07 8.9510463e-07 6.3166747e-07 -1.0740932e-06 -0.0065316955 0 15958700 -0.0065316972 -0.0065316972 1.492358e-07 8.8845316e-07 6.2692429e-07 -1.0676701e-06 -0.0065316972 0 15958800 -0.006531699 -0.006531699 1.4761298e-07 8.8191487e-07 6.2226234e-07 -1.0613383e-06 -0.006531699 0 15958847 -0.0065316998 -0.0065316998 1.4686185e-07 8.7888016e-07 6.2009869e-07 -1.0583933e-06 -0.0065316998 0 Loop time of 46.6445 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653147470943 -0.00653169976266 -0.00653169977984 Force two-norm initial, final = 1.16169e-05 4.14415e-06 Force max component initial, final = 9.97709e-06 7.95286e-07 Final line search alpha, max atom move = 1 7.95286e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.314 | 42.314 | 42.314 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1495 | 1.1495 | 1.1495 | 0.0 | 2.46 Output | 0.023932 | 0.023932 | 0.023932 | 0.0 | 0.05 Modify | 0.069072 | 0.069072 | 0.069072 | 0.0 | 0.15 Other | | 3.088 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15958847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15958847 -0.0065315743 -0.0065315743 0.00018782093 -0.000116031 4.2432054e-05 0.00063706175 -0.0065315743 0 15958900 -0.0065315753 -0.0065315753 3.8180927e-07 -5.6422166e-06 8.4500204e-07 5.9426424e-06 -0.0065315753 0 15959000 -0.0065315771 -0.0065315771 2.6053869e-07 1.2040154e-06 8.6427347e-07 -1.2866728e-06 -0.0065315771 0 15959100 -0.0065315789 -0.0065315789 2.5567214e-07 1.19869e-06 8.4488571e-07 -1.2765593e-06 -0.0065315789 0 15959200 -0.0065315806 -0.0065315806 2.5094948e-07 1.1830878e-06 8.3372513e-07 -1.2639645e-06 -0.0065315806 0 15959300 -0.0065315824 -0.0065315824 2.4635863e-07 1.1678681e-06 8.2288155e-07 -1.2516738e-06 -0.0065315824 0 15959400 -0.0065315841 -0.0065315841 2.418955e-07 1.1530439e-06 8.1232047e-07 -1.2396779e-06 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0 15960400 -0.0065316012 -0.0065316012 2.0347263e-07 1.0239664e-06 7.2039471e-07 -1.1339432e-06 -0.0065316012 0 15960500 -0.0065316029 -0.0065316029 2.0017775e-07 1.012744e-06 7.1240581e-07 -1.1246166e-06 -0.0065316029 0 15960600 -0.0065316045 -0.0065316045 1.969704e-07 1.0017906e-06 7.0460903e-07 -1.1154884e-06 -0.0065316045 0 15960700 -0.0065316062 -0.0065316062 1.9384789e-07 9.910978e-07 6.9699844e-07 -1.1065526e-06 -0.0065316062 0 15960800 -0.0065316078 -0.0065316078 1.908076e-07 9.8065762e-07 6.8956829e-07 -1.0978031e-06 -0.0065316078 0 15960900 -0.0065316095 -0.0065316095 1.8784705e-07 9.704623e-07 6.8231305e-07 -1.0892342e-06 -0.0065316095 0 15961000 -0.0065316111 -0.0065316111 1.8496376e-07 9.6050431e-07 6.7522734e-07 -1.0808404e-06 -0.0065316111 0 15961100 -0.0065316128 -0.0065316128 1.8215539e-07 9.507764e-07 6.6830599e-07 -1.0726162e-06 -0.0065316128 0 15961200 -0.0065316144 -0.0065316144 1.7941965e-07 9.4127157e-07 6.6154399e-07 -1.0645566e-06 -0.0065316144 0 15961300 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1.3868661e-07 7.9528454e-07 5.5778641e-07 -9.3701113e-07 -0.006531644 0 15963200 -0.0065316455 -0.0065316455 1.3702204e-07 7.8908138e-07 5.5338295e-07 -9.3139821e-07 -0.0065316455 0 15963300 -0.006531647 -0.006531647 1.3539601e-07 7.8299797e-07 5.4906502e-07 -9.2587497e-07 -0.006531647 0 15963400 -0.0065316485 -0.0065316485 1.338074e-07 7.7703096e-07 5.4483023e-07 -9.20439e-07 -0.0065316485 0 15963500 -0.00653165 -0.00653165 1.3225513e-07 7.7117716e-07 5.4067628e-07 -9.1508804e-07 -0.00653165 0 15963600 -0.0065316515 -0.0065316515 1.3073818e-07 7.654334e-07 5.3660093e-07 -9.098198e-07 -0.0065316515 0 15963700 -0.006531653 -0.006531653 1.2925552e-07 7.5979668e-07 5.3260202e-07 -9.0463215e-07 -0.006531653 0 15963800 -0.0065316544 -0.0065316544 1.2780617e-07 7.5426407e-07 5.2867746e-07 -8.9952301e-07 -0.0065316544 0 15963900 -0.0065316559 -0.0065316559 1.263892e-07 7.4883273e-07 5.2482522e-07 -8.9449034e-07 -0.0065316559 0 15964000 -0.0065316574 -0.0065316574 1.2500368e-07 7.434999e-07 5.2104333e-07 -8.895322e-07 -0.0065316574 0 15964100 -0.0065316588 -0.0065316588 1.2364872e-07 7.3826294e-07 5.1732989e-07 -8.8464668e-07 -0.0065316588 0 15964200 -0.0065316603 -0.0065316603 1.2232346e-07 7.3311927e-07 5.1368306e-07 -8.7983195e-07 -0.0065316603 0 15964300 -0.0065316617 -0.0065316617 1.2102707e-07 7.2806638e-07 5.1010106e-07 -8.7508624e-07 -0.0065316617 0 15964400 -0.0065316631 -0.0065316631 1.1975874e-07 7.231019e-07 5.0658217e-07 -8.7040784e-07 -0.0065316631 0 15964500 -0.0065316646 -0.0065316646 1.1851769e-07 7.1822344e-07 5.031247e-07 -8.6579506e-07 -0.0065316646 0 15964600 -0.006531666 -0.006531666 1.1730316e-07 7.1342875e-07 4.9972704e-07 -8.6124631e-07 -0.006531666 0 15964700 -0.0065316674 -0.0065316674 1.1611443e-07 7.0871566e-07 4.9638763e-07 -8.5676001e-07 -0.0065316674 0 15964800 -0.0065316688 -0.0065316688 1.1495076e-07 7.0408201e-07 4.9310493e-07 -8.5233466e-07 -0.0065316688 0 15964900 -0.0065316703 -0.0065316703 1.1381149e-07 6.9952576e-07 4.8987749e-07 -8.4796879e-07 -0.0065316703 0 15965000 -0.0065316717 -0.0065316717 1.1269593e-07 6.9504492e-07 4.8670386e-07 -8.4366098e-07 -0.0065316717 0 15965100 -0.0065316731 -0.0065316731 1.1160344e-07 6.9063752e-07 4.8358266e-07 -8.3940986e-07 -0.0065316731 0 15965200 -0.0065316745 -0.0065316745 1.105334e-07 6.8630172e-07 4.8051256e-07 -8.3521407e-07 -0.0065316745 0 15965300 -0.0065316759 -0.0065316759 1.094852e-07 6.8203569e-07 4.7749226e-07 -8.3107236e-07 -0.0065316759 0 15965400 -0.0065316773 -0.0065316773 1.0845824e-07 6.7783766e-07 4.7452049e-07 -8.2698343e-07 -0.0065316773 0 15965500 -0.0065316786 -0.0065316786 1.0745196e-07 6.7370593e-07 4.7159603e-07 -8.2294608e-07 -0.0065316786 0 15965600 -0.00653168 -0.00653168 1.064658e-07 6.6963884e-07 4.687177e-07 -8.1895913e-07 -0.00653168 0 15965700 -0.0065316814 -0.0065316814 1.0549922e-07 6.6563478e-07 4.6588434e-07 -8.1502145e-07 -0.0065316814 0 15965800 -0.0065316828 -0.0065316828 1.0455172e-07 6.6169221e-07 4.6309486e-07 -8.1113191e-07 -0.0065316828 0 15965900 -0.0065316841 -0.0065316841 1.0362277e-07 6.578096e-07 4.6034816e-07 -8.0728943e-07 -0.0065316841 0 15966000 -0.0065316855 -0.0065316855 1.027119e-07 6.539855e-07 4.5764319e-07 -8.0349299e-07 -0.0065316855 0 15966100 -0.0065316869 -0.0065316869 1.0181863e-07 6.5021847e-07 4.5497894e-07 -7.9974154e-07 -0.0065316869 0 15966200 -0.0065316882 -0.0065316882 1.0094248e-07 6.4650715e-07 4.5235442e-07 -7.9603412e-07 -0.0065316882 0 15966300 -0.0065316896 -0.0065316896 1.0008303e-07 6.4285018e-07 4.4976868e-07 -7.9236977e-07 -0.0065316896 0 15966400 -0.0065316909 -0.0065316909 9.9239847e-08 6.3924629e-07 4.4722081e-07 -7.8874756e-07 -0.0065316909 0 15966500 -0.0065316923 -0.0065316923 9.8412488e-08 6.356942e-07 4.4470986e-07 -7.851666e-07 -0.0065316923 0 15966600 -0.0065316936 -0.0065316936 9.760056e-08 6.3219267e-07 4.4223499e-07 -7.8162597e-07 -0.0065316936 0 15966700 -0.0065316949 -0.0065316949 9.6803674e-08 6.2874056e-07 4.3979535e-07 -7.7812488e-07 -0.0065316949 0 15966800 -0.0065316962 -0.0065316962 9.6021439e-08 6.2533668e-07 4.3739011e-07 -7.7466247e-07 -0.0065316962 0 15966900 -0.0065316976 -0.0065316976 9.5253482e-08 6.2197993e-07 4.3501846e-07 -7.7123795e-07 -0.0065316976 0 15967000 -0.0065316989 -0.0065316989 9.4499442e-08 6.1866921e-07 4.3267964e-07 -7.6785053e-07 -0.0065316989 0 15967100 -0.0065317002 -0.0065317002 9.3758968e-08 6.1540348e-07 4.3037288e-07 -7.6449946e-07 -0.0065317002 0 15967200 -0.0065317015 -0.0065317015 9.3031734e-08 6.1218172e-07 4.2809748e-07 -7.6118399e-07 -0.0065317015 0 15967300 -0.0065317028 -0.0065317028 9.2317387e-08 6.090029e-07 4.2585268e-07 -7.5790342e-07 -0.0065317028 0 15967400 -0.0065317041 -0.0065317041 9.1615631e-08 6.0586611e-07 4.2363784e-07 -7.5465705e-07 -0.0065317041 0 15967500 -0.0065317054 -0.0065317054 9.0926129e-08 6.0277034e-07 4.2145224e-07 -7.514442e-07 -0.0065317054 0 15967600 -0.0065317067 -0.0065317067 9.0248594e-08 5.9971475e-07 4.1929526e-07 -7.4826423e-07 -0.0065317067 0 15967700 -0.006531708 -0.006531708 8.9582723e-08 5.9669839e-07 4.1716625e-07 -7.4511647e-07 -0.006531708 0 15967800 -0.0065317093 -0.0065317093 8.8928254e-08 5.9372047e-07 4.1506462e-07 -7.4200032e-07 -0.0065317093 0 15967900 -0.0065317106 -0.0065317106 8.828489e-08 5.9078008e-07 4.1298975e-07 -7.3891516e-07 -0.0065317106 0 15968000 -0.0065317118 -0.0065317118 8.765237e-08 5.8787646e-07 4.1094106e-07 -7.358604e-07 -0.0065317118 0 15968100 -0.0065317131 -0.0065317131 8.7030425e-08 5.8500879e-07 4.0891797e-07 -7.3283548e-07 -0.0065317131 0 15968200 -0.0065317144 -0.0065317144 8.6418808e-08 5.8217631e-07 4.0691996e-07 -7.2983984e-07 -0.0065317144 0 15968300 -0.0065317156 -0.0065317156 8.5817278e-08 5.7937828e-07 4.0494649e-07 -7.2687293e-07 -0.0065317156 0 15968400 -0.0065317169 -0.0065317169 8.5225589e-08 5.7661397e-07 4.0299703e-07 -7.2393423e-07 -0.0065317169 0 15968500 -0.0065317182 -0.0065317182 8.4643509e-08 5.7388267e-07 4.0107107e-07 -7.2102322e-07 -0.0065317182 0 15968600 -0.0065317194 -0.0065317194 8.4070814e-08 5.7118369e-07 3.9916814e-07 -7.1813938e-07 -0.0065317194 0 15968700 -0.0065317207 -0.0065317207 8.3507277e-08 5.6851636e-07 3.9728773e-07 -7.1528226e-07 -0.0065317207 0 15968800 -0.0065317219 -0.0065317219 8.2952705e-08 5.6588005e-07 3.9542942e-07 -7.1245135e-07 -0.0065317219 0 15968847 -0.0065317225 -0.0065317225 8.269508e-08 5.646515e-07 3.9456348e-07 -7.1112975e-07 -0.0065317225 0 Loop time of 46.7281 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653157433779 -0.00653172247223 -0.00653172248464 Force two-norm initial, final = 4.56919e-06 3.52229e-06 Force max component initial, final = 1.68802e-06 6.41643e-07 Final line search alpha, max atom move = 1 6.41643e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.971 | 41.971 | 41.971 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76272 | 0.76272 | 0.76272 | 0.0 | 1.63 Output | 0.0040576 | 0.0040576 | 0.0040576 | 0.0 | 0.01 Modify | 0.089217 | 0.089217 | 0.089217 | 0.0 | 0.19 Other | | 3.901 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15968847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15968847 -0.0065319486 -0.0065319486 -0.0003441225 0.0004407752 0.0002233372 -0.0016964799 -0.0065319486 0 15968900 -0.0065319494 -0.0065319494 -5.8969893e-07 1.453924e-05 5.4719938e-06 -2.1780331e-05 -0.0065319494 0 15969000 -0.0065319506 -0.0065319506 -3.3853528e-07 -5.4582423e-07 -4.3196473e-07 -3.7816887e-08 -0.0065319506 0 15969100 -0.0065319519 -0.0065319519 -3.2653314e-07 -5.3341727e-07 -4.023853e-07 -4.379684e-08 -0.0065319519 0 15969200 -0.0065319531 -0.0065319531 -3.1497158e-07 -5.0526914e-07 -3.8166365e-07 -5.7981944e-08 -0.0065319531 0 15969300 -0.0065319543 -0.0065319543 -3.0380902e-07 -4.7802601e-07 -3.6166627e-07 -7.1734783e-08 -0.0065319543 0 15969400 -0.0065319556 -0.0065319556 -2.9303045e-07 -4.5169201e-07 -3.423372e-07 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1.884331e-07 -4.2519367e-07 -0.0065320471 0 15978500 -0.0065320479 -0.0065320479 1.1697355e-08 2.7101513e-07 1.8917073e-07 -4.2509379e-07 -0.0065320479 0 15978600 -0.0065320488 -0.0065320488 1.2284243e-08 2.7194697e-07 1.8987578e-07 -4.2497002e-07 -0.0065320488 0 15978700 -0.0065320497 -0.0065320497 1.2853963e-08 2.7283578e-07 1.9054928e-07 -4.2482317e-07 -0.0065320497 0 15978800 -0.0065320506 -0.0065320506 1.340701e-08 2.7368289e-07 1.9119218e-07 -4.2465404e-07 -0.0065320506 0 15978847 -0.006532051 -0.006532051 1.3661323e-08 2.7406698e-07 1.9148405e-07 -4.2456706e-07 -0.006532051 0 Loop time of 46.7124 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653194856143 -0.00653205099785 -0.00653205100664 Force two-norm initial, final = 5.88156e-06 2.96581e-06 Force max component initial, final = 4.49526e-06 5.34405e-07 Final line search alpha, max atom move = 1 5.34405e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.077 | 42.077 | 42.077 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97851 | 0.97851 | 0.97851 | 0.0 | 2.09 Output | 0.023852 | 0.023852 | 0.023852 | 0.0 | 0.05 Modify | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.22 Other | | 3.528 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15978847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15978847 -0.0065329536 -0.0065329536 -0.0013591224 0.0011322355 -0.0001173274 -0.0050922753 -0.0065329536 0 15978900 -0.0065329556 -0.0065329556 -1.8865812e-06 5.4042605e-05 1.8003861e-07 -5.9882387e-05 -0.0065329556 0 15979000 -0.006532957 -0.006532957 -1.0080455e-06 -2.0882216e-06 -1.7464076e-06 8.1049267e-07 -0.006532957 0 15979100 -0.0065329584 -0.0065329584 -9.7772162e-07 -2.1096359e-06 -1.6334928e-06 8.0996381e-07 -0.0065329584 0 15979200 -0.0065329597 -0.0065329597 -9.4849522e-07 -2.046594e-06 -1.5843782e-06 7.8548645e-07 -0.0065329597 0 15979300 -0.006532961 -0.006532961 -9.2026792e-07 -1.9852321e-06 -1.5369348e-06 7.6136314e-07 -0.006532961 0 15979400 -0.0065329623 -0.0065329623 -8.9300037e-07 -1.9257011e-06 -1.4909158e-06 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15987500 -0.0065330255 -0.0065330255 -1.0581434e-07 -1.0685054e-07 -8.7752175e-08 -1.2284029e-07 -0.0065330255 0 15987600 -0.0065330261 -0.0065330261 -1.0329902e-07 -1.0091901e-07 -8.3176218e-08 -1.2580184e-07 -0.0065330261 0 15987700 -0.0065330267 -0.0065330267 -1.0084511e-07 -9.513769e-08 -7.871589e-08 -1.2868176e-07 -0.0065330267 0 15987800 -0.0065330273 -0.0065330273 -9.8450884e-08 -8.9502405e-08 -7.4367986e-08 -1.3148226e-07 -0.0065330273 0 15987900 -0.0065330279 -0.0065330279 -9.6114669e-08 -8.4009144e-08 -7.0129421e-08 -1.3420544e-07 -0.0065330279 0 15988000 -0.0065330285 -0.0065330285 -9.3834856e-08 -7.8654022e-08 -6.5997193e-08 -1.3685335e-07 -0.0065330285 0 15988100 -0.0065330291 -0.0065330291 -9.1609878e-08 -7.3433235e-08 -6.1968379e-08 -1.3942802e-07 -0.0065330291 0 15988200 -0.0065330297 -0.0065330297 -8.9438205e-08 -6.8343096e-08 -5.8040149e-08 -1.4193137e-07 -0.0065330297 0 15988300 -0.0065330303 -0.0065330303 -8.7318384e-08 -6.3380065e-08 -5.4209756e-08 -1.4436533e-07 -0.0065330303 0 15988400 -0.0065330309 -0.0065330309 -8.5248976e-08 -5.8540667e-08 -5.0474545e-08 -1.4673172e-07 -0.0065330309 0 15988500 -0.0065330315 -0.0065330315 -8.3228593e-08 -5.3821518e-08 -4.6831913e-08 -1.4903235e-07 -0.0065330315 0 15988600 -0.0065330321 -0.0065330321 -8.1255912e-08 -4.9219413e-08 -4.3279373e-08 -1.5126895e-07 -0.0065330321 0 15988700 -0.0065330327 -0.0065330327 -7.9329631e-08 -4.473117e-08 -3.9814487e-08 -1.5344323e-07 -0.0065330327 0 15988800 -0.0065330333 -0.0065330333 -7.7448476e-08 -4.0353704e-08 -3.6434882e-08 -1.5555684e-07 -0.0065330333 0 15988847 -0.0065330335 -0.0065330335 -7.6579575e-08 -3.8333715e-08 -3.4875268e-08 -1.5652974e-07 -0.0065330335 0 Loop time of 46.552 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653295364763 -0.00653303352926 -0.00653303353515 Force two-norm initial, final = 1.43456e-05 2.42772e-06 Force max component initial, final = 1.34929e-05 4.36756e-07 Final line search alpha, max atom move = 1 4.36756e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.644 | 41.644 | 41.644 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9589 | 0.9589 | 0.9589 | 0.0 | 2.06 Output | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.01 Modify | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.19 Other | | 3.857 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15988847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15988847 -0.0065345771 -0.0065345771 -0.0023181496 0.001139571 -0.00028843819 -0.0078055816 -0.0065345771 0 15988900 -0.0065345809 -0.0065345809 -3.1450561e-06 7.072916e-05 8.7977413e-06 -8.8962069e-05 -0.0065345809 0 15989000 -0.0065345832 -0.0065345832 -1.7038938e-06 -3.3703984e-06 -2.9681636e-06 1.2268807e-06 -0.0065345832 0 15989100 -0.0065345854 -0.0065345854 -1.6545258e-06 -3.3835161e-06 -2.8241357e-06 1.2440743e-06 -0.0065345854 0 15989200 -0.0065345875 -0.0065345875 -1.6069656e-06 -3.2951345e-06 -2.7497479e-06 1.2239856e-06 -0.0065345875 0 15989300 -0.0065345895 -0.0065345895 -1.5610532e-06 -3.2090016e-06 -2.677692e-06 1.2035341e-06 -0.0065345895 0 15989400 -0.0065345914 -0.0065345914 -1.5167212e-06 -3.1252882e-06 -2.607676e-06 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-2.0391403e-07 -3.8400189e-07 -3.2166066e-07 9.3920448e-08 -0.0065347757 0 15998500 -0.0065347761 -0.0065347761 -2.0023233e-07 -3.7567536e-07 -3.1473385e-07 8.9712209e-08 -0.0065347761 0 15998600 -0.0065347765 -0.0065347765 -1.966323e-07 -3.6753317e-07 -3.0796042e-07 8.5596703e-08 -0.0065347765 0 15998700 -0.0065347769 -0.0065347769 -1.9311177e-07 -3.595706e-07 -3.0133644e-07 8.1571728e-08 -0.0065347769 0 15998800 -0.0065347774 -0.0065347774 -1.8966867e-07 -3.5178308e-07 -2.9485807e-07 7.7635151e-08 -0.0065347774 0 15998847 -0.0065347775 -0.0065347775 -1.8807656e-07 -3.4818211e-07 -2.9186247e-07 7.5814919e-08 -0.0065347775 0 Loop time of 46.7251 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653457709411 -0.00653477754143 -0.00653477754556 Force two-norm initial, final = 2.14763e-05 2.03234e-06 Force max component initial, final = 2.06801e-05 3.66039e-07 Final line search alpha, max atom move = 1 3.66039e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.703 | 41.703 | 41.703 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0364 | 1.0364 | 1.0364 | 0.0 | 2.22 Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.01 Modify | 0.093521 | 0.093521 | 0.093521 | 0.0 | 0.20 Other | | 3.889 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15998847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15998847 -0.0065370649 -0.0065370649 -0.0034165582 0.0010573542 -0.00061184712 -0.010695182 -0.0065370649 0 15998900 -0.0065370717 -0.0065370717 -4.481322e-06 8.9924006e-05 1.6257675e-05 -0.00011962565 -0.0065370717 0 15999000 -0.0065370755 -0.0065370755 -2.423221e-06 -4.3118157e-06 -4.2090849e-06 1.2512374e-06 -0.0065370755 0 15999100 -0.0065370792 -0.0065370792 -2.3548058e-06 -4.3323494e-06 -4.0320548e-06 1.2999869e-06 -0.0065370792 0 15999200 -0.0065370827 -0.0065370827 -2.2889089e-06 -4.2286574e-06 -3.9347367e-06 1.2966674e-06 -0.0065370827 0 15999300 -0.0065370861 -0.0065370861 -2.2253113e-06 -4.1274412e-06 -3.840287e-06 1.2917943e-06 -0.0065370861 0 15999400 -0.0065370893 -0.0065370893 -2.1639169e-06 -4.0289157e-06 -3.7483618e-06 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-0.0065371828 -0.0065371828 -3.1825839e-07 -6.2964837e-07 -5.8414463e-07 2.5901784e-07 -0.0065371828 0 16008500 -0.0065371832 -0.0065371832 -3.1315483e-07 -6.1903133e-07 -5.7428855e-07 2.5385538e-07 -0.0065371832 0 16008600 -0.0065371836 -0.0065371836 -3.0816031e-07 -6.0863696e-07 -5.6463948e-07 2.4879551e-07 -0.0065371836 0 16008700 -0.006537184 -0.006537184 -3.0327198e-07 -5.9845973e-07 -5.5519226e-07 2.4383606e-07 -0.006537184 0 16008800 -0.0065371844 -0.0065371844 -2.984871e-07 -5.8849428e-07 -5.459419e-07 2.3897489e-07 -0.0065371844 0 16008847 -0.0065371845 -0.0065371845 -2.9627318e-07 -5.8388219e-07 -5.4166085e-07 2.3672348e-07 -0.0065371845 0 Loop time of 46.6519 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653706485718 -0.00653718452198 -0.00653718452566 Force two-norm initial, final = 2.92139e-05 1.91807e-06 Force max component initial, final = 2.83301e-05 2.96689e-07 Final line search alpha, max atom move = 1 2.96689e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.338 | 42.338 | 42.338 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83715 | 0.83715 | 0.83715 | 0.0 | 1.79 Output | 0.020043 | 0.020043 | 0.020043 | 0.0 | 0.04 Modify | 0.031921 | 0.031921 | 0.031921 | 0.0 | 0.07 Other | | 3.425 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16008847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16008847 -0.0065399325 -0.0065399325 -0.0040812399 0.0016963752 -0.00083938412 -0.013100711 -0.0065399325 0 16008900 -0.0065399429 -0.0065399429 -5.4695159e-06 0.00012407273 9.7521693e-06 -0.00015023345 -0.0065399429 0 16009000 -0.0065399487 -0.0065399487 -3.0323962e-06 -4.6219787e-06 -5.3721465e-06 8.9693657e-07 -0.0065399487 0 16009100 -0.0065399543 -0.0065399543 -2.9484179e-06 -4.7035971e-06 -5.1274167e-06 9.8575999e-07 -0.0065399543 0 16009200 -0.0065399596 -0.0065399596 -2.8675393e-06 -4.5978665e-06 -5.0115244e-06 1.0067731e-06 -0.0065399596 0 16009300 -0.0065399647 -0.0065399647 -2.7894947e-06 -4.4943967e-06 -4.8989854e-06 1.0248979e-06 -0.0065399647 0 16009400 -0.0065399696 -0.0065399696 -2.7141646e-06 -4.393565e-06 -4.7893007e-06 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16018400 -0.0065401095 -0.0065401095 -4.3860586e-07 -8.0061137e-07 -8.7242327e-07 3.5721705e-07 -0.0065401095 0 16018500 -0.00654011 -0.00654011 -4.321204e-07 -7.8871698e-07 -8.5944513e-07 3.518009e-07 -0.00654011 0 16018600 -0.0065401105 -0.0065401105 -4.2576918e-07 -7.7706226e-07 -8.4672865e-07 3.4648336e-07 -0.0065401105 0 16018700 -0.006540111 -0.006540111 -4.195488e-07 -7.6564144e-07 -8.3426756e-07 3.412626e-07 -0.006540111 0 16018800 -0.0065401115 -0.0065401115 -4.134559e-07 -7.544489e-07 -8.220557e-07 3.3613689e-07 -0.0065401115 0 16018847 -0.0065401117 -0.0065401117 -4.1063537e-07 -7.4926571e-07 -8.1640053e-07 3.3376013e-07 -0.0065401117 0 Loop time of 46.8149 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653993250161 -0.00654011171455 -0.00654011171928 Force two-norm initial, final = 3.59091e-05 2.17655e-06 Force max component initial, final = 3.46923e-05 4.41281e-07 Final line search alpha, max atom move = 1 4.41281e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.396 | 42.396 | 42.396 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.135 | 1.135 | 1.135 | 0.0 | 2.42 Output | 0.040375 | 0.040375 | 0.040375 | 0.0 | 0.09 Modify | 0.093058 | 0.093058 | 0.093058 | 0.0 | 0.20 Other | | 3.15 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16018847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16018847 -0.0065429254 -0.0065429254 -0.0041413486 0.0020022635 -0.00020557129 -0.014220738 -0.0065429254 0 16018900 -0.0065429384 -0.0065429384 -5.9580532e-06 0.00012767222 2.4472444e-05 -0.00017001883 -0.0065429384 0 16019000 -0.0065429462 -0.0065429462 -3.4797043e-06 -4.421806e-06 -6.2935855e-06 2.762787e-07 -0.0065429462 0 16019100 -0.0065429538 -0.0065429538 -3.3844162e-06 -4.501886e-06 -6.0549065e-06 4.0354391e-07 -0.0065429538 0 16019200 -0.006542961 -0.006542961 -3.2926728e-06 -4.404797e-06 -5.9248777e-06 4.5165622e-07 -0.006542961 0 16019300 -0.0065429679 -0.0065429679 -3.2041692e-06 -4.3097352e-06 -5.7983761e-06 4.9560382e-07 -0.0065429679 0 16019400 -0.0065429746 -0.0065429746 -3.1187669e-06 -4.2170461e-06 -5.6749459e-06 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-0.0065431728 -0.0065431728 -5.3901753e-07 -8.4503083e-07 -1.1383098e-06 3.6628806e-07 -0.0065431728 0 16028500 -0.0065431736 -0.0065431736 -5.3152764e-07 -8.3340918e-07 -1.1225954e-06 3.6142167e-07 -0.0065431736 0 16028600 -0.0065431743 -0.0065431743 -5.2418914e-07 -8.2201502e-07 -1.1071892e-06 3.5663683e-07 -0.0065431743 0 16028700 -0.006543175 -0.006543175 -5.1699819e-07 -8.1084298e-07 -1.092084e-06 3.5193242e-07 -0.006543175 0 16028800 -0.0065431757 -0.0065431757 -5.0995109e-07 -7.9988788e-07 -1.0772727e-06 3.4730731e-07 -0.0065431757 0 16028847 -0.0065431761 -0.0065431761 -5.0668762e-07 -7.9481249e-07 -1.0704109e-06 3.4516058e-07 -0.0065431761 0 Loop time of 46.943 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654292540385 -0.00654317604784 -0.00654317605481 Force two-norm initial, final = 3.90838e-05 2.64007e-06 Force max component initial, final = 3.76455e-05 6.14169e-07 Final line search alpha, max atom move = 1 6.14169e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.106 | 42.106 | 42.106 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1565 | 1.1565 | 1.1565 | 0.0 | 2.46 Output | 0.023851 | 0.023851 | 0.023851 | 0.0 | 0.05 Modify | 0.068178 | 0.068178 | 0.068178 | 0.0 | 0.15 Other | | 3.588 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16028847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16028847 -0.0065463373 -0.0065463373 -0.0045998208 0.0023602264 -0.00051262223 -0.015647067 -0.0065463373 0 16028900 -0.0065463534 -0.0065463534 -6.5250177e-06 0.00015330413 1.6469618e-05 -0.0001893488 -0.0065463534 0 16029000 -0.0065463635 -0.0065463635 -3.8308464e-06 -3.6691108e-06 -7.2656971e-06 -5.5773137e-07 -0.0065463635 0 16029100 -0.0065463733 -0.0065463733 -3.7270488e-06 -3.8178918e-06 -6.9739141e-06 -3.8934057e-07 -0.0065463733 0 16029200 -0.0065463826 -0.0065463826 -3.627136e-06 -3.7381419e-06 -6.8310618e-06 -3.1220432e-07 -0.0065463826 0 16029300 -0.0065463916 -0.0065463916 -3.5307728e-06 -3.6598626e-06 -6.6920136e-06 -2.4044232e-07 -0.0065463916 0 16029400 -0.0065464003 -0.0065464003 -3.4378068e-06 -3.5835376e-06 -6.5561937e-06 -1.7368896e-07 -0.0065464003 0 16029500 -0.0065464087 -0.0065464087 -3.3480929e-06 -3.5091133e-06 -6.4235229e-06 -1.1164254e-07 -0.0065464087 0 16029600 -0.0065464167 -0.0065464167 -3.2614935e-06 -3.4365362e-06 -6.2939255e-06 -5.4018792e-08 -0.0065464167 0 16029700 -0.0065464245 -0.0065464245 -3.1778775e-06 -3.3657548e-06 -6.1673277e-06 -5.4993685e-10 -0.0065464245 0 16029800 -0.0065464319 -0.0065464319 -3.0971202e-06 -3.2967192e-06 -6.0436577e-06 4.9016274e-08 -0.0065464319 0 16029900 -0.0065464391 -0.0065464391 -3.019103e-06 -3.2293812e-06 -5.9228454e-06 9.4917512e-08 -0.0065464391 0 16030000 -0.0065464461 -0.0065464461 -2.9437129e-06 -3.1636941e-06 -5.8048223e-06 1.3737762e-07 -0.0065464461 0 16030100 -0.0065464528 -0.0065464528 -2.8708424e-06 -3.0996129e-06 -5.6895219e-06 1.7660751e-07 -0.0065464528 0 16030200 -0.0065464593 -0.0065464593 -2.800389e-06 -3.0370938e-06 -5.5768789e-06 2.1280579e-07 -0.0065464593 0 16030300 -0.0065464655 -0.0065464655 -2.732255e-06 -2.9760944e-06 -5.4668301e-06 2.4615959e-07 -0.0065464655 0 16030400 -0.0065464716 -0.0065464716 -2.6663474e-06 -2.9165738e-06 -5.3593135e-06 2.7684514e-07 -0.0065464716 0 16030500 -0.0065464774 -0.0065464774 -2.6025775e-06 -2.8584923e-06 -5.2542686e-06 3.0502839e-07 -0.0065464774 0 16030600 -0.0065464831 -0.0065464831 -2.5408607e-06 -2.8018112e-06 -5.1516366e-06 3.3086568e-07 -0.0065464831 0 16030700 -0.0065464886 -0.0065464886 -2.4811163e-06 -2.7464934e-06 -5.0513598e-06 3.5450416e-07 -0.0065464886 0 16030800 -0.0065464939 -0.0065464939 -2.4232673e-06 -2.6925024e-06 -4.9533821e-06 3.760825e-07 -0.0065464939 0 16030900 -0.006546499 -0.006546499 -2.3672403e-06 -2.6398033e-06 -4.8576486e-06 3.9573116e-07 -0.006546499 0 16031000 -0.006546504 -0.006546504 -2.312965e-06 -2.588362e-06 -4.7641059e-06 4.1357301e-07 -0.006546504 0 16031100 -0.0065465088 -0.0065465088 -2.2603744e-06 -2.5381452e-06 -4.6727018e-06 4.2972375e-07 -0.0065465088 0 16031200 -0.0065465135 -0.0065465135 -2.2094046e-06 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-1.5106465e-06 -1.7789859e-06 -3.2811958e-06 5.282422e-07 -0.0065465786 0 16033100 -0.0065465814 -0.0065465814 -1.4813798e-06 -1.7475894e-06 -3.2233007e-06 5.2675063e-07 -0.0065465814 0 16033200 -0.0065465841 -0.0065465841 -1.4529006e-06 -1.7169031e-06 -3.1666926e-06 5.2489385e-07 -0.0065465841 0 16033300 -0.0065465868 -0.0065465868 -1.4251828e-06 -1.6869092e-06 -3.1113407e-06 5.2270143e-07 -0.0065465868 0 16033400 -0.0065465894 -0.0065465894 -1.3982014e-06 -1.6575903e-06 -3.0572149e-06 5.202011e-07 -0.0065465894 0 16033500 -0.0065465919 -0.0065465919 -1.3719322e-06 -1.6289295e-06 -3.0042859e-06 5.1741886e-07 -0.0065465919 0 16033600 -0.0065465944 -0.0065465944 -1.3463522e-06 -1.6009105e-06 -2.9525251e-06 5.1437907e-07 -0.0065465944 0 16033700 -0.0065465969 -0.0065465969 -1.3214391e-06 -1.5735173e-06 -2.9019044e-06 5.1110453e-07 -0.0065465969 0 16033800 -0.0065465993 -0.0065465993 -1.2971714e-06 -1.5467342e-06 -2.8523967e-06 5.076166e-07 -0.0065465993 0 16033900 -0.0065466016 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16037500 -0.0065466627 -0.0065466627 -7.1352358e-07 -8.7349542e-07 -1.6048556e-06 3.3778029e-07 -0.0065466627 0 16037600 -0.0065466639 -0.0065466639 -7.0356464e-07 -8.6155714e-07 -1.5827185e-06 3.3358167e-07 -0.0065466639 0 16037700 -0.0065466651 -0.0065466651 -6.9381222e-07 -8.4985406e-07 -1.5610187e-06 3.2943611e-07 -0.0065466651 0 16037800 -0.0065466664 -0.0065466664 -6.8426093e-07 -8.3838069e-07 -1.5397462e-06 3.2534411e-07 -0.0065466664 0 16037900 -0.0065466676 -0.0065466676 -6.7490554e-07 -8.2713166e-07 -1.518891e-06 3.2130605e-07 -0.0065466676 0 16038000 -0.0065466687 -0.0065466687 -6.6574104e-07 -8.1610178e-07 -1.4984436e-06 3.1732223e-07 -0.0065466687 0 16038100 -0.0065466699 -0.0065466699 -6.5676251e-07 -8.0528593e-07 -1.4783944e-06 3.1339284e-07 -0.0065466699 0 16038200 -0.006546671 -0.006546671 -6.4796519e-07 -7.9467917e-07 -1.4587344e-06 3.0951802e-07 -0.006546671 0 16038300 -0.0065466722 -0.0065466722 -6.3934448e-07 -7.8427666e-07 -1.4394546e-06 3.0569781e-07 -0.0065466722 0 16038400 -0.0065466733 -0.0065466733 -6.3089589e-07 -7.7407367e-07 -1.4205462e-06 3.0193219e-07 -0.0065466733 0 16038500 -0.0065466744 -0.0065466744 -6.226151e-07 -7.6406563e-07 -1.4020007e-06 2.9822108e-07 -0.0065466744 0 16038600 -0.0065466755 -0.0065466755 -6.1449789e-07 -7.5424805e-07 -1.3838099e-06 2.9456432e-07 -0.0065466755 0 16038700 -0.0065466766 -0.0065466766 -6.0654016e-07 -7.4461655e-07 -1.3659656e-06 2.9096171e-07 -0.0065466766 0 16038800 -0.0065466776 -0.0065466776 -5.9873795e-07 -7.3516689e-07 -1.34846e-06 2.8741301e-07 -0.0065466776 0 16038847 -0.0065466781 -0.0065466781 -5.9512353e-07 -7.3078718e-07 -1.3403471e-06 2.8576367e-07 -0.0065466781 0 Loop time of 43.9052 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654633729337 -0.00654667811505 -0.00654667812555 Force two-norm initial, final = 4.31355e-05 3.24129e-06 Force max component initial, final = 4.14064e-05 7.83555e-07 Final line search alpha, max atom move = 1 7.83555e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.65 | 39.65 | 39.65 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94997 | 0.94997 | 0.94997 | 0.0 | 2.16 Output | 0.044329 | 0.044329 | 0.044329 | 0.0 | 0.10 Modify | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.12 Other | | 3.209 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16038847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16038847 -0.0065502111 -0.0065502111 -0.0050780606 0.0018225756 -0.00044829128 -0.016608466 -0.0065502111 0 16038900 -0.0065502294 -0.0065502294 -6.8881229e-06 0.00014759727 3.2357286e-05 -0.00020061893 -0.0065502294 0 16039000 -0.0065502417 -0.0065502417 -4.0071035e-06 -2.5440429e-06 -8.0209993e-06 -1.4562683e-06 -0.0065502417 0 16039100 -0.0065502535 -0.0065502535 -3.8994905e-06 -2.6898667e-06 -7.7535465e-06 -1.2550584e-06 -0.0065502535 0 16039200 -0.0065502649 -0.0065502649 -3.795925e-06 -2.6337475e-06 -7.6014382e-06 -1.1525893e-06 -0.0065502649 0 16039300 -0.0065502759 -0.0065502759 -3.696066e-06 -2.5786716e-06 -7.4531245e-06 -1.056402e-06 -0.0065502759 0 16039400 -0.0065502865 -0.0065502865 -3.5997534e-06 -2.5250508e-06 -7.308117e-06 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16048400 -0.0065506408 -0.0065506408 -6.993435e-07 -5.7863178e-07 -1.6871368e-06 1.6773807e-07 -0.0065506408 0 16048500 -0.0065506424 -0.0065506424 -6.906806e-07 -5.7159919e-07 -1.666099e-06 1.656564e-07 -0.0065506424 0 16048600 -0.006550644 -0.006550644 -6.8218499e-07 -5.6469664e-07 -1.6454546e-06 1.6359625e-07 -0.006550644 0 16048700 -0.0065506455 -0.0065506455 -6.7385251e-07 -5.5792118e-07 -1.6251947e-06 1.6155838e-07 -0.0065506455 0 16048800 -0.006550647 -0.006550647 -6.6567915e-07 -5.5126996e-07 -1.6053109e-06 1.5954346e-07 -0.006550647 0 16048847 -0.0065506477 -0.0065506477 -6.6189151e-07 -5.4818602e-07 -1.5960931e-06 1.5860456e-07 -0.0065506477 0 Loop time of 44.0942 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655021106013 -0.00655064769844 -0.00655064771347 Force two-norm initial, final = 4.56289e-05 3.87569e-06 Force max component initial, final = 4.3933e-05 9.39467e-07 Final line search alpha, max atom move = 1 9.39467e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.283 | 40.283 | 40.283 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88498 | 0.88498 | 0.88498 | 0.0 | 2.01 Output | 0.044297 | 0.044297 | 0.044297 | 0.0 | 0.10 Modify | 0.047557 | 0.047557 | 0.047557 | 0.0 | 0.11 Other | | 2.835 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16048847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16048847 -0.0065542764 -0.0065542764 -0.0051434553 0.0016055677 -0.00030048523 -0.016735449 -0.0065542764 0 16048900 -0.0065542956 -0.0065542956 -6.7363997e-06 0.00014405828 4.0171372e-05 -0.00020443885 -0.0065542956 0 16049000 -0.0065543092 -0.0065543092 -3.8967798e-06 -1.03217e-06 -8.442818e-06 -2.2153515e-06 -0.0065543092 0 16049100 -0.0065543223 -0.0065543223 -3.7932185e-06 -1.1925655e-06 -8.1905235e-06 -1.9965664e-06 -0.0065543223 0 16049200 -0.006554335 -0.006554335 -3.6935733e-06 -1.1650741e-06 -8.0353211e-06 -1.8803247e-06 -0.006554335 0 16049300 -0.0065543473 -0.0065543473 -3.5975229e-06 -1.1380967e-06 -7.8838352e-06 -1.7706369e-06 -0.0065543473 0 16049400 -0.0065543592 -0.0065543592 -3.5049112e-06 -1.1120116e-06 -7.7356272e-06 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-2.7005162e-07 -1.9075282e-06 -2.3821877e-08 -0.0065547785 0 16058400 -0.0065547805 -0.0065547805 -7.2523107e-07 -2.6711129e-07 -1.884592e-06 -2.3989933e-08 -0.0065547805 0 16058500 -0.0065547826 -0.0065547826 -7.1682382e-07 -2.64223e-07 -1.8620778e-06 -2.4170704e-08 -0.0065547826 0 16058600 -0.0065547846 -0.0065547846 -7.0857479e-07 -2.6138551e-07 -1.8399763e-06 -2.4362573e-08 -0.0065547846 0 16058700 -0.0065547866 -0.0065547866 -7.0048006e-07 -2.5859767e-07 -1.8182785e-06 -2.4564008e-08 -0.0065547866 0 16058800 -0.0065547886 -0.0065547886 -6.9253584e-07 -2.5585834e-07 -1.7969756e-06 -2.4773569e-08 -0.0065547886 0 16058847 -0.0065547895 -0.0065547895 -6.8885298e-07 -2.5458728e-07 -1.7870972e-06 -2.4874487e-08 -0.0065547895 0 Loop time of 43.9807 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655427638976 -0.00655478950138 -0.00655478952104 Force two-norm initial, final = 4.60141e-05 4.43419e-06 Force max component initial, final = 4.42495e-05 1.06301e-06 Final line search alpha, max atom move = 1 1.06301e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.85 | 39.85 | 39.85 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0191 | 1.0191 | 1.0191 | 0.0 | 2.32 Output | 0.04006 | 0.04006 | 0.04006 | 0.0 | 0.09 Modify | 0.043416 | 0.043416 | 0.043416 | 0.0 | 0.10 Other | | 3.028 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16058847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16058847 -0.0065583096 -0.0065583096 -0.0049184621 0.0011934034 -4.62251e-05 -0.015902565 -0.0065583096 0 16058900 -0.0065583276 -0.0065583276 -6.1166185e-06 0.00012769557 4.9867563e-05 -0.00019591298 -0.0065583276 0 16059000 -0.0065583412 -0.0065583412 -3.4814553e-06 5.1863068e-07 -8.3317357e-06 -2.631261e-06 -0.0065583412 0 16059100 -0.0065583544 -0.0065583544 -3.3902295e-06 3.6685384e-07 -8.1196317e-06 -2.4179106e-06 -0.0065583544 0 16059200 -0.0065583672 -0.0065583672 -3.3024698e-06 3.6572552e-07 -7.9693472e-06 -2.3037877e-06 -0.0065583672 0 16059300 -0.0065583796 -0.0065583796 -3.2179077e-06 3.6455961e-07 -7.8225362e-06 -2.1957464e-06 -0.0065583796 0 16059400 -0.0065583916 -0.0065583916 -3.1364031e-06 3.6306762e-07 -7.6788631e-06 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-0.0065588458 -0.0065588458 -6.9957479e-07 9.0493985e-08 -1.9569671e-06 -2.3225126e-07 -0.0065588458 0 16068500 -0.0065588482 -0.0065588482 -6.9209097e-07 8.9016388e-08 -1.934578e-06 -2.3071127e-07 -0.0065588482 0 16068600 -0.0065588506 -0.0065588506 -6.8474357e-07 8.7568423e-08 -1.9125929e-06 -2.2920621e-07 -0.0065588506 0 16068700 -0.006558853 -0.006558853 -6.7752922e-07 8.6149547e-08 -1.891003e-06 -2.2773416e-07 -0.006558853 0 16068800 -0.0065588554 -0.0065588554 -6.7044467e-07 8.4759166e-08 -1.8697998e-06 -2.2629337e-07 -0.0065588554 0 16068847 -0.0065588565 -0.0065588565 -6.6715886e-07 8.4115387e-08 -1.8599655e-06 -2.256265e-07 -0.0065588565 0 Loop time of 44.0623 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655830961123 -0.00655885643905 -0.00655885646237 Force two-norm initial, final = 4.37824e-05 4.82813e-06 Force max component initial, final = 4.20289e-05 1.13627e-06 Final line search alpha, max atom move = 1 1.13627e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.981 | 39.981 | 39.981 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1506 | 1.1506 | 1.1506 | 0.0 | 2.61 Output | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.05 Modify | 0.027185 | 0.027185 | 0.027185 | 0.0 | 0.06 Other | | 2.879 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16068847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16068847 -0.006561995 -0.006561995 -0.0043275195 0.00056509668 0.00033841688 -0.013886072 -0.006561995 0 16068900 -0.0065620095 -0.0065620095 -5.0281523e-06 9.509217e-05 6.1541167e-05 -0.00017171779 -0.0065620095 0 16069000 -0.0065620214 -0.0065620214 -2.7812715e-06 1.652305e-06 -7.4784603e-06 -2.5176593e-06 -0.0065620214 0 16069100 -0.006562033 -0.006562033 -2.7104567e-06 1.5444819e-06 -7.3380378e-06 -2.3378144e-06 -0.006562033 0 16069200 -0.0065620443 -0.0065620443 -2.6423252e-06 1.5211835e-06 -7.2037629e-06 -2.244396e-06 -0.0065620443 0 16069300 -0.0065620552 -0.0065620552 -2.5766965e-06 1.4981891e-06 -7.0724906e-06 -2.1557879e-06 -0.0065620552 0 16069400 -0.0065620657 -0.0065620657 -2.51346e-06 1.4753683e-06 -6.9440532e-06 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-0.0065627354 -0.0065627354 -6.3673651e-07 3.8820958e-07 -1.8934981e-06 -4.0492101e-07 -0.0065627354 0 16078500 -0.006562738 -0.006562738 -6.3055015e-07 3.834209e-07 -1.8728543e-06 -4.0221701e-07 -0.006562738 0 16078600 -0.0065627406 -0.0065627406 -6.2447189e-07 3.7872098e-07 -1.8525771e-06 -3.9955959e-07 -0.0065627406 0 16078700 -0.0065627432 -0.0065627432 -6.184991e-07 3.7410796e-07 -1.8326584e-06 -3.969469e-07 -0.0065627432 0 16078800 -0.0065627457 -0.0065627457 -6.126292e-07 3.6958005e-07 -1.8130905e-06 -3.9437715e-07 -0.0065627457 0 16078847 -0.0065627469 -0.0065627469 -6.0990519e-07 3.6748082e-07 -1.8040127e-06 -3.9318372e-07 -0.0065627469 0 Loop time of 44.2054 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656199503951 -0.00656274691282 -0.00656274693824 Force two-norm initial, final = 3.83603e-05 5.04166e-06 Force max component initial, final = 3.66844e-05 1.16229e-06 Final line search alpha, max atom move = 1 1.16229e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.719 | 39.719 | 39.719 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1511 | 1.1511 | 1.1511 | 0.0 | 2.60 Output | 0.023889 | 0.023889 | 0.023889 | 0.0 | 0.05 Modify | 0.063994 | 0.063994 | 0.063994 | 0.0 | 0.14 Other | | 3.247 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16078847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16078847 -0.0065651977 -0.0065651977 -0.0033458495 -0.00026696012 0.00083987219 -0.010610461 -0.0065651977 0 16078900 -0.0065652071 -0.0065652071 -3.6095086e-06 4.5465446e-05 7.4261037e-05 -0.00013055501 -0.0065652071 0 16079000 -0.0065652159 -0.0065652159 -1.9287359e-06 1.9324576e-06 -5.8394112e-06 -1.8792541e-06 -0.0065652159 0 16079100 -0.0065652245 -0.0065652245 -1.8832137e-06 1.9112419e-06 -5.8031898e-06 -1.7576931e-06 -0.0065652245 0 16079200 -0.0065652328 -0.0065652328 -1.839349e-06 1.8793219e-06 -5.6979636e-06 -1.6994054e-06 -0.0065652328 0 16079300 -0.0065652409 -0.0065652409 -1.7970808e-06 1.8477889e-06 -5.5949628e-06 -1.6440686e-06 -0.0065652409 0 16079400 -0.0065652488 -0.0065652488 -1.7563384e-06 1.81674e-06 -5.494254e-06 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initial, final = 2.80202e-05 1.06598e-06 Final line search alpha, max atom move = 1 1.06598e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.922 | 39.922 | 39.922 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0288 | 1.0288 | 1.0288 | 0.0 | 2.33 Output | 0.023765 | 0.023765 | 0.023765 | 0.0 | 0.05 Modify | 0.031228 | 0.031228 | 0.031228 | 0.0 | 0.07 Other | | 3.185 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16088847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16088847 -0.0065670512 -0.0065670512 -0.001952125 -0.0012477188 0.001470867 -0.0060795232 -0.0065670512 0 16088900 -0.0065670555 -0.0065670555 -1.9949052e-06 -2.0158719e-05 8.7348598e-05 -7.3174594e-05 -0.0065670555 0 16089000 -0.0065670603 -0.0065670603 -1.0589724e-06 1.1964203e-06 -3.4315816e-06 -9.4175584e-07 -0.0065670603 0 16089100 -0.0065670651 -0.0065670651 -1.0386961e-06 1.3060798e-06 -3.5313932e-06 -8.9077473e-07 -0.0065670651 0 16089200 -0.0065670697 -0.0065670697 -1.0190059e-06 1.283248e-06 -3.4694564e-06 -8.7080932e-07 -0.0065670697 0 16089300 -0.0065670742 -0.0065670742 -9.9998155e-07 1.2604766e-06 -3.4085685e-06 -8.5185281e-07 -0.0065670742 0 16089400 -0.0065670787 -0.0065670787 -9.8159453e-07 1.2381589e-06 -3.3490956e-06 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16098400 -0.0065673238 -0.0065673238 -3.6755e-07 3.4460438e-07 -1.05016e-06 -3.9709436e-07 -0.0065673238 0 16098500 -0.0065673257 -0.0065673257 -3.6509211e-07 3.4114432e-07 -1.0410276e-06 -3.9539307e-07 -0.0065673257 0 16098600 -0.0065673276 -0.0065673276 -3.6266826e-07 3.3774651e-07 -1.0320477e-06 -3.9370361e-07 -0.0065673276 0 16098700 -0.0065673295 -0.0065673295 -3.6027772e-07 3.3440956e-07 -1.023217e-06 -3.9202575e-07 -0.0065673295 0 16098800 -0.0065673313 -0.0065673313 -3.5791975e-07 3.3113213e-07 -1.0145321e-06 -3.9035925e-07 -0.0065673313 0 16098847 -0.0065673322 -0.0065673322 -3.5682255e-07 3.2961192e-07 -1.0104997e-06 -3.8957984e-07 -0.0065673322 0 Loop time of 44.19 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656705120264 -0.00656733215906 -0.0065673321775 Force two-norm initial, final = 1.8242e-05 4.29389e-06 Force max component initial, final = 1.60505e-05 8.80125e-07 Final line search alpha, max atom move = 1 8.80125e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.06 | 40.06 | 40.06 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91804 | 0.91804 | 0.91804 | 0.0 | 2.08 Output | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.01 Modify | 0.072035 | 0.072035 | 0.072035 | 0.0 | 0.16 Other | | 3.136 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16098847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16098847 -0.006567525 -0.006567525 -0.00030544286 -0.0022511584 0.0021309197 -0.00079608989 -0.006567525 0 16098900 -0.0065675267 -0.0065675267 -4.8925939e-07 -9.2061148e-05 9.7734316e-05 -7.1409453e-06 -0.0065675267 0 16099000 -0.0065675287 -0.0065675287 -4.0687348e-07 2.6975968e-08 -8.7709313e-07 -3.7050327e-07 -0.0065675287 0 16099100 -0.0065675306 -0.0065675306 -4.0353569e-07 2.8504074e-07 -1.1223797e-06 -3.7326812e-07 -0.0065675306 0 16099200 -0.0065675326 -0.0065675326 -4.0005157e-07 2.8160022e-07 -1.1097483e-06 -3.7200661e-07 -0.0065675326 0 16099300 -0.0065675345 -0.0065675345 -3.9663507e-07 2.7753047e-07 -1.0966973e-06 -3.7073837e-07 -0.0065675345 0 16099400 -0.0065675365 -0.0065675365 -3.9328474e-07 2.7354887e-07 -1.0839191e-06 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max component initial, final = 5.9423e-06 6.886e-07 Final line search alpha, max atom move = 1 6.886e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.837 | 39.837 | 39.837 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.119 | 1.119 | 1.119 | 0.0 | 2.53 Output | 0.019815 | 0.019815 | 0.019815 | 0.0 | 0.04 Modify | 0.010931 | 0.010931 | 0.010931 | 0.0 | 0.02 Other | | 3.249 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16108847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16108847 -0.0065666209 -0.0065666209 0.0013482996 -0.0031191534 0.0027037599 0.0044602923 -0.0065666209 0 16108900 -0.0065666235 -0.0065666235 7.4900284e-07 -0.00015684593 0.00010273444 5.6358498e-05 -0.0065666235 0 16109000 -0.006566625 -0.006566625 -2.9112685e-08 -5.3416952e-07 1.1515302e-06 -7.0469875e-07 -0.006566625 0 16109100 -0.0065666265 -0.0065666265 -3.0856643e-08 -1.5626784e-07 7.8255097e-07 -7.1885307e-07 -0.0065666265 0 16109200 -0.0065666279 -0.0065666279 -3.2342677e-08 -1.5088722e-07 7.5332446e-07 -6.9946526e-07 -0.0065666279 0 16109300 -0.0065666293 -0.0065666293 -3.3872777e-08 -1.4666389e-07 7.2590115e-07 -6.8085559e-07 -0.0065666293 0 16109400 -0.0065666306 -0.0065666306 -3.5440366e-08 -1.4259787e-07 6.9929653e-07 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-2.68048e-08 -1.1404802e-07 -1.8836294e-07 -0.0065667104 0 16118400 -0.0065667111 -0.0065667111 -1.0979706e-07 -2.6504131e-08 -1.1582111e-07 -1.8706594e-07 -0.0065667111 0 16118500 -0.0065667118 -0.0065667118 -1.0984742e-07 -2.6210118e-08 -1.1753923e-07 -1.8579292e-07 -0.0065667118 0 16118600 -0.0065667125 -0.0065667125 -1.0988991e-07 -2.5922563e-08 -1.1920393e-07 -1.8454324e-07 -0.0065667125 0 16118700 -0.0065667132 -0.0065667132 -1.0992473e-07 -2.5641292e-08 -1.2081669e-07 -1.8331622e-07 -0.0065667132 0 16118800 -0.0065667139 -0.0065667139 -1.0995212e-07 -2.5366134e-08 -1.2237895e-07 -1.8211126e-07 -0.0065667139 0 16118847 -0.0065667142 -0.0065667142 -1.0996247e-07 -2.5238871e-08 -1.2309617e-07 -1.8155236e-07 -0.0065667142 0 Loop time of 44.285 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656662087086 -0.00656671423612 -0.00656671424315 Force two-norm initial, final = 1.65065e-05 2.65001e-06 Force max component initial, final = 1.17732e-05 5.05332e-07 Final line search alpha, max atom move = 1 5.05332e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.69 | 39.69 | 39.69 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.221 | 1.221 | 1.221 | 0.0 | 2.76 Output | 0.0034752 | 0.0034752 | 0.0034752 | 0.0 | 0.01 Modify | 0.047588 | 0.047588 | 0.047588 | 0.0 | 0.11 Other | | 3.323 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16118847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16118847 -0.0065646067 -0.0065646067 0.002741697 -0.003714891 0.0030818446 0.0088581373 -0.0065646067 0 16118862 -0.0065646112 -0.0065646112 0.00036352879 -0.0021808364 0.00080936805 0.0024620548 -0.0065646112 0 Loop time of 0.0696912 on 1 procs for 15 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656460665785 -0.00656461116682 -0.00656461116682 Force two-norm initial, final = 2.72312e-05 1.05828e-05 Force max component initial, final = 2.33832e-05 6.49887e-06 Final line search alpha, max atom move = 0.5 3.24944e-06 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068451 | 0.068451 | 0.068451 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.02 Other | | 0.0009186 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16118862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16118862 -0.0065615964 -0.0065615964 0.0043286182 -0.0065004887 0.0042867821 0.015199561 -0.0065615964 0 16118900 -0.0065616155 -0.0065616155 1.8823226e-05 -0.00084681459 0.00030353802 0.00059974625 -0.0065616155 0 16119000 -0.0065616304 -0.0065616304 -1.1210752e-07 2.725484e-06 4.7391109e-06 -7.8009174e-06 -0.0065616304 0 16119100 -0.0065616443 -0.0065616443 -6.3959673e-08 4.3268679e-06 3.191792e-06 -7.7105389e-06 -0.0065616443 0 16119200 -0.0065616575 -0.0065616575 -1.8614082e-08 4.2091005e-06 3.1017362e-06 -7.366679e-06 -0.0065616575 0 16119300 -0.0065616699 -0.0065616699 2.2559092e-08 4.0905654e-06 3.0183644e-06 -7.0412526e-06 -0.0065616699 0 16119400 -0.0065616817 -0.0065616817 5.9877546e-08 3.9756083e-06 2.9372824e-06 -6.7332581e-06 -0.0065616817 0 16119500 -0.0065616929 -0.0065616929 9.3638632e-08 3.8641332e-06 2.8584265e-06 -6.4416439e-06 -0.0065616929 0 16119600 -0.0065617034 -0.0065617034 1.2411777e-07 3.7560348e-06 2.7817451e-06 -6.1654266e-06 -0.0065617034 0 16119700 -0.0065617134 -0.0065617134 1.5157008e-07 3.6512105e-06 2.7071867e-06 -5.903687e-06 -0.0065617134 0 16119800 -0.0065617228 -0.0065617228 1.7623187e-07 3.5495604e-06 2.6347004e-06 -5.6555652e-06 -0.0065617228 0 16119900 -0.0065617318 -0.0065617318 1.9832197e-07 3.4509876e-06 2.5642352e-06 -5.4202569e-06 -0.0065617318 0 16120000 -0.0065617403 -0.0065617403 2.1804308e-07 3.3553976e-06 2.4957409e-06 -5.1970093e-06 -0.0065617403 0 16120100 -0.0065617483 -0.0065617483 2.355829e-07 3.2626989e-06 2.4291677e-06 -4.9851179e-06 -0.0065617483 0 16120200 -0.006561756 -0.006561756 2.5111524e-07 3.1728022e-06 2.3644664e-06 -4.7839229e-06 -0.006561756 0 16120300 -0.0065617632 -0.0065617632 2.6480105e-07 3.085621e-06 2.3015885e-06 -4.5928064e-06 -0.0065617632 0 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-8.2882016e-07 -0.00656191 0 16125900 -0.0065619109 -0.0065619109 1.7097419e-07 7.5011539e-07 5.722005e-07 -8.0939333e-07 -0.0065619109 0 16126000 -0.0065619117 -0.0065619117 1.6746245e-07 7.3342364e-07 5.5954198e-07 -7.9057827e-07 -0.0065619117 0 16126100 -0.0065619126 -0.0065619126 1.6401065e-07 7.1717099e-07 5.4721228e-07 -7.723513e-07 -0.0065619126 0 16126200 -0.0065619134 -0.0065619134 1.6061877e-07 7.0134441e-07 5.3520179e-07 -7.5468987e-07 -0.0065619134 0 16126300 -0.0065619142 -0.0065619142 1.5728667e-07 6.8593122e-07 5.2350121e-07 -7.3757242e-07 -0.0065619142 0 16126400 -0.006561915 -0.006561915 1.5401413e-07 6.7091922e-07 5.1210152e-07 -7.2097835e-07 -0.006561915 0 16126500 -0.0065619158 -0.0065619158 1.5080084e-07 6.5629654e-07 5.0099401e-07 -7.0488802e-07 -0.0065619158 0 16126600 -0.0065619166 -0.0065619166 1.4764645e-07 6.4205172e-07 4.9017021e-07 -6.8928259e-07 -0.0065619166 0 16126700 -0.0065619173 -0.0065619173 1.4455048e-07 6.2817366e-07 4.796219e-07 -6.7414411e-07 -0.0065619173 0 16126800 -0.006561918 -0.006561918 1.4151245e-07 6.1465159e-07 4.6934115e-07 -6.5945541e-07 -0.006561918 0 16126900 -0.0065619187 -0.0065619187 1.3853177e-07 6.0147511e-07 4.5932024e-07 -6.4520003e-07 -0.0065619187 0 16127000 -0.0065619194 -0.0065619194 1.3560787e-07 5.8863413e-07 4.4955172e-07 -6.3136223e-07 -0.0065619194 0 16127100 -0.0065619201 -0.0065619201 1.3274007e-07 5.7611887e-07 4.4002834e-07 -6.1792699e-07 -0.0065619201 0 16127200 -0.0065619208 -0.0065619208 1.299277e-07 5.6391988e-07 4.3074308e-07 -6.0487987e-07 -0.0065619208 0 16127300 -0.0065619215 -0.0065619215 1.2717003e-07 5.5202801e-07 4.2168916e-07 -5.9220707e-07 -0.0065619215 0 16127400 -0.0065619221 -0.0065619221 1.2446631e-07 5.4043434e-07 4.1285995e-07 -5.7989536e-07 -0.0065619221 0 16127500 -0.0065619227 -0.0065619227 1.2181578e-07 5.2913033e-07 4.0424908e-07 -5.6793207e-07 -0.0065619227 0 16127600 -0.0065619233 -0.0065619233 1.1921765e-07 5.1810762e-07 3.9585037e-07 -5.5630504e-07 -0.0065619233 0 16127700 -0.006561924 -0.006561924 1.1667111e-07 5.0735815e-07 3.8765781e-07 -5.4500263e-07 -0.006561924 0 16127800 -0.0065619246 -0.0065619246 1.1417533e-07 4.9687411e-07 3.7966557e-07 -5.3401368e-07 -0.0065619246 0 16127900 -0.0065619251 -0.0065619251 1.1172948e-07 4.8664792e-07 3.71868e-07 -5.2332747e-07 -0.0065619251 0 16128000 -0.0065619257 -0.0065619257 1.0933273e-07 4.7667224e-07 3.6425964e-07 -5.1293369e-07 -0.0065619257 0 16128100 -0.0065619263 -0.0065619263 1.0698421e-07 4.6693997e-07 3.5683518e-07 -5.028225e-07 -0.0065619263 0 16128200 -0.0065619268 -0.0065619268 1.046831e-07 4.5744422e-07 3.4958949e-07 -4.9298441e-07 -0.0065619268 0 16128300 -0.0065619274 -0.0065619274 1.0242852e-07 4.4817831e-07 3.4251757e-07 -4.8341031e-07 -0.0065619274 0 16128400 -0.0065619279 -0.0065619279 1.0021964e-07 4.3913579e-07 3.356146e-07 -4.7409147e-07 -0.0065619279 0 16128500 -0.0065619284 -0.0065619284 9.805558e-08 4.3031036e-07 3.2887586e-07 -4.6501947e-07 -0.0065619284 0 16128600 -0.006561929 -0.006561929 9.593552e-08 4.2169597e-07 3.2229683e-07 -4.5618624e-07 -0.006561929 0 16128700 -0.0065619295 -0.0065619295 9.3858591e-08 4.1328672e-07 3.1587309e-07 -4.4758404e-07 -0.0065619295 0 16128800 -0.00656193 -0.00656193 9.1823963e-08 4.0507689e-07 3.0960038e-07 -4.3920539e-07 -0.00656193 0 16128862 -0.0065619303 -0.0065619303 9.0583377e-08 4.0008452e-07 3.0578532e-07 -4.3411971e-07 -0.0065619303 0 Loop time of 44.1286 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656159636037 -0.00656193027699 -0.00656193028193 Force two-norm initial, final = 4.68032e-05 2.22143e-06 Force max component initial, final = 4.01286e-05 3.78245e-07 Final line search alpha, max atom move = 1 3.78245e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.162 | 40.162 | 40.162 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2375 | 1.2375 | 1.2375 | 0.0 | 2.80 Output | 0.0199 | 0.0199 | 0.0199 | 0.0 | 0.05 Modify | 0.047603 | 0.047603 | 0.047603 | 0.0 | 0.11 Other | | 2.661 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16128862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16128862 -0.0065589797 -0.0065589797 0.0039138674 -0.0041909944 0.003082743 0.012849854 -0.0065589797 0 16128875 -0.0065589878 -0.0065589878 0.00069337039 -0.0028648194 0.00070902688 0.0042359037 -0.0065589878 0 Loop time of 0.048095 on 1 procs for 13 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655897972649 -0.00655898779112 -0.00655898779112 Force two-norm initial, final = 3.76842e-05 1.62614e-05 Force max component initial, final = 3.39343e-05 1.11856e-05 Final line search alpha, max atom move = 0.5 5.59279e-06 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04696 | 0.04696 | 0.04696 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.06 Other | | 0.0008185 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16128875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16128875 -0.0065557538 -0.0065557538 0.0050059129 -0.0068400105 0.0039058816 0.017951867 -0.0065557538 0 16128900 -0.0065557776 -0.0065557776 0.00013784199 -0.0020024658 0.00042222148 0.0019937703 -0.0065557776 0 16129000 -0.006555805 -0.006555805 -6.2288905e-09 9.7783071e-06 4.8321555e-06 -1.4629149e-05 -0.006555805 0 16129100 -0.0065558304 -0.0065558304 7.4576127e-08 1.3065611e-05 1.8456918e-06 -1.4687575e-05 -0.0065558304 0 16129200 -0.0065558543 -0.0065558543 1.5042426e-07 1.2669666e-05 1.801711e-06 -1.4020104e-05 -0.0065558543 0 16129300 -0.0065558769 -0.0065558769 2.1862814e-07 1.22792e-05 1.7668186e-06 -1.3390134e-05 -0.0065558769 0 16129400 -0.0065558983 -0.0065558983 2.7981935e-07 1.1902933e-05 1.7319268e-06 -1.2795401e-05 -0.0065558983 0 16129500 -0.0065559185 -0.0065559185 3.3458221e-07 1.1540304e-05 1.697097e-06 -1.2233654e-05 -0.0065559185 0 16129600 -0.0065559376 -0.0065559376 3.8345449e-07 1.1190758e-05 1.6624067e-06 -1.1702801e-05 -0.0065559376 0 16129700 -0.0065559556 -0.0065559556 4.2693113e-07 1.0853762e-05 1.6279243e-06 -1.1200893e-05 -0.0065559556 0 16129800 -0.0065559727 -0.0065559727 4.6546767e-07 1.052881e-05 1.5937106e-06 -1.0726118e-05 -0.0065559727 0 16129900 -0.0065559889 -0.0065559889 4.9948338e-07 1.0215418e-05 1.5598187e-06 -1.0276787e-05 -0.0065559889 0 16130000 -0.0065560043 -0.0065560043 5.2936408e-07 9.9131242e-06 1.5262948e-06 -9.8513268e-06 -0.0065560043 0 16130100 -0.0065560189 -0.0065560189 5.5546487e-07 9.6214862e-06 1.4931795e-06 -9.4482711e-06 -0.0065560189 0 16130200 -0.0065560327 -0.0065560327 5.7811248e-07 9.3400826e-06 1.4605077e-06 -9.0662528e-06 -0.0065560327 0 16130300 -0.0065560458 -0.0065560458 5.9760757e-07 9.0685102e-06 1.4283091e-06 -8.7039966e-06 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-0.0065563547 0 16138600 -0.0065563557 -0.0065563557 2.270211e-07 1.3806911e-06 2.5814891e-07 -9.5777672e-07 -0.0065563557 0 16138700 -0.0065563567 -0.0065563567 2.2360358e-07 1.3579005e-06 2.5402181e-07 -9.4111154e-07 -0.0065563567 0 16138800 -0.0065563576 -0.0065563576 2.2025768e-07 1.3356436e-06 2.4998848e-07 -9.2485909e-07 -0.0065563576 0 16138875 -0.0065563583 -0.0065563583 2.1779427e-07 1.319292e-06 2.4702348e-07 -9.129327e-07 -0.0065563583 0 Loop time of 44.1127 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655575380416 -0.00655635833359 -0.0065563583431 Force two-norm initial, final = 5.44827e-05 3.08329e-06 Force max component initial, final = 4.74169e-05 7.59836e-07 Final line search alpha, max atom move = 1 7.59836e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.68 | 39.68 | 39.68 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1113 | 1.1113 | 1.1113 | 0.0 | 2.52 Output | 0.040344 | 0.040344 | 0.040344 | 0.0 | 0.09 Modify | 0.092514 | 0.092514 | 0.092514 | 0.0 | 0.21 Other | | 3.188 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16138875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16138875 -0.0065537636 -0.0065537636 0.0035273734 -0.0036319725 0.0023430609 0.011871032 -0.0065537636 0 16138900 -0.0065537723 -0.0065537723 9.8327051e-05 -0.0011691971 0.00016979225 0.001294386 -0.0065537723 0 16139000 -0.0065537801 -0.0065537801 8.8788331e-07 5.9552771e-06 2.3057428e-06 -5.59737e-06 -0.0065537801 0 16139100 -0.0065537873 -0.0065537873 8.7951618e-07 7.8017454e-06 7.0242638e-07 -5.8656233e-06 -0.0065537873 0 16139200 -0.0065537942 -0.0065537942 8.7145016e-07 7.5903825e-06 6.83047e-07 -5.6590791e-06 -0.0065537942 0 16139300 -0.0065538008 -0.0065538008 8.6265297e-07 7.3811944e-06 6.6892138e-07 -5.4621569e-06 -0.0065538008 0 16139400 -0.0065538071 -0.0065538071 8.5321796e-07 7.1790496e-06 6.5500397e-07 -5.2743996e-06 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-1.0859164e-06 -0.006553969 0 16145900 -0.00655397 -0.00655397 2.7354924e-07 1.7072943e-06 1.8043207e-07 -1.0670787e-06 -0.00655397 0 16146000 -0.0065539711 -0.0065539711 2.6916451e-07 1.6786898e-06 1.7753106e-07 -1.0487274e-06 -0.0065539711 0 16146100 -0.0065539721 -0.0065539721 2.6488087e-07 1.65079e-06 1.7469879e-07 -1.0308462e-06 -0.0065539721 0 16146200 -0.0065539731 -0.0065539731 2.6069583e-07 1.6235737e-06 1.7193332e-07 -1.0134196e-06 -0.0065539731 0 16146300 -0.0065539741 -0.0065539741 2.5660691e-07 1.5970206e-06 1.6923283e-07 -9.9643266e-07 -0.0065539741 0 16146400 -0.0065539751 -0.0065539751 2.5261169e-07 1.5711107e-06 1.665955e-07 -9.7987108e-07 -0.0065539751 0 16146500 -0.006553976 -0.006553976 2.4870783e-07 1.5458249e-06 1.6401959e-07 -9.6372104e-07 -0.006553976 0 16146600 -0.006553977 -0.006553977 2.4489301e-07 1.5211449e-06 1.6150339e-07 -9.479693e-07 -0.006553977 0 16146700 -0.0065539779 -0.0065539779 2.4116496e-07 1.4970527e-06 1.5904527e-07 -9.3260313e-07 -0.0065539779 0 16146800 -0.0065539788 -0.0065539788 2.3752148e-07 1.4735311e-06 1.566436e-07 -9.1761027e-07 -0.0065539788 0 16146900 -0.0065539797 -0.0065539797 2.339604e-07 1.4505633e-06 1.5429685e-07 -9.0297898e-07 -0.0065539797 0 16147000 -0.0065539806 -0.0065539806 2.3047961e-07 1.4281332e-06 1.5200349e-07 -8.8869788e-07 -0.0065539806 0 16147100 -0.0065539815 -0.0065539815 2.2707706e-07 1.4062252e-06 1.4976206e-07 -8.7475611e-07 -0.0065539815 0 16147200 -0.0065539823 -0.0065539823 2.2375072e-07 1.3848242e-06 1.4757114e-07 -8.6114314e-07 -0.0065539823 0 16147300 -0.0065539832 -0.0065539832 2.2049865e-07 1.3639155e-06 1.4542935e-07 -8.4784887e-07 -0.0065539832 0 16147400 -0.006553984 -0.006553984 2.1731892e-07 1.343485e-06 1.4333535e-07 -8.3486357e-07 -0.006553984 0 16147500 -0.0065539849 -0.0065539849 2.1420964e-07 1.323519e-06 1.4128781e-07 -8.2217787e-07 -0.0065539849 0 16147600 -0.0065539857 -0.0065539857 2.1116902e-07 1.3040043e-06 1.3928548e-07 -8.0978272e-07 -0.0065539857 0 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-0.0065539932 -0.0065539932 1.8416882e-07 1.1310528e-06 1.2149576e-07 -7.0004212e-07 -0.0065539932 0 16148700 -0.0065539939 -0.0065539939 1.8177547e-07 1.1157408e-06 1.1991714e-07 -6.9033153e-07 -0.0065539939 0 16148800 -0.0065539946 -0.0065539946 1.7943223e-07 1.1007506e-06 1.1837117e-07 -6.8082514e-07 -0.0065539946 0 16148875 -0.0065539951 -0.0065539951 1.7770688e-07 1.089714e-06 1.1723258e-07 -6.7382594e-07 -0.0065539951 0 Loop time of 44.0325 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655376357274 -0.00655399507228 -0.00655399507903 Force two-norm initial, final = 3.45586e-05 2.59949e-06 Force max component initial, final = 3.13657e-05 6.52408e-07 Final line search alpha, max atom move = 1 6.52408e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.703 | 39.703 | 39.703 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2447 | 1.2447 | 1.2447 | 0.0 | 2.83 Output | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 0.01 Modify | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.12 Other | | 3.03 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16148875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16148875 -0.0065515525 -0.0065515525 0.0034015592 -0.0025686461 0.0022567003 0.010516623 -0.0065515525 0 16148900 -0.0065515589 -0.0065515589 9.4972789e-05 -0.00095092906 0.00012361735 0.0011122301 -0.0065515589 0 16149000 -0.0065515642 -0.0065515642 9.5799711e-07 5.6019613e-06 1.6251134e-06 -4.3530833e-06 -0.0065515642 0 16149100 -0.0065515691 -0.0065515691 9.4241523e-07 7.0670158e-06 3.5773031e-07 -4.5975004e-06 -0.0065515691 0 16149200 -0.0065515738 -0.0065515738 9.272931e-07 6.8796477e-06 3.473474e-07 -4.4451158e-06 -0.0065515738 0 16149300 -0.0065515783 -0.0065515783 9.1202071e-07 6.6945462e-06 3.410401e-07 -4.2995242e-06 -0.0065515783 0 16149400 -0.0065515827 -0.0065515827 8.9664729e-07 6.5155892e-06 3.347655e-07 -4.1604128e-06 -0.0065515827 0 16149500 -0.0065515868 -0.0065515868 8.8121604e-07 6.3425596e-06 3.2852347e-07 -4.027435e-06 -0.0065515868 0 16149600 -0.0065515908 -0.0065515908 8.6576583e-07 6.1752384e-06 3.2232428e-07 -3.9002652e-06 -0.0065515908 0 16149700 -0.0065515947 -0.0065515947 8.5033153e-07 6.0134151e-06 3.1617701e-07 -3.7785975e-06 -0.0065515947 0 16149800 -0.0065515983 -0.0065515983 8.349444e-07 5.856888e-06 3.100897e-07 -3.6621445e-06 -0.0065515983 0 16149900 -0.0065516019 -0.0065516019 8.1963232e-07 5.7054632e-06 3.040694e-07 -3.5506356e-06 -0.0065516019 0 16150000 -0.0065516053 -0.0065516053 8.0442014e-07 5.5589547e-06 2.9812224e-07 -3.4438165e-06 -0.0065516053 0 16150100 -0.0065516086 -0.0065516086 7.8932991e-07 5.4171837e-06 2.9225357e-07 -3.3414476e-06 -0.0065516086 0 16150200 -0.0065516118 -0.0065516118 7.7438111e-07 5.2799787e-06 2.8646797e-07 -3.2433033e-06 -0.0065516118 0 16150300 -0.0065516148 -0.0065516148 7.5959091e-07 5.1471748e-06 2.8076935e-07 -3.1491714e-06 -0.0065516148 0 16150400 -0.0065516178 -0.0065516178 7.4497431e-07 5.0186136e-06 2.75161e-07 -3.0588517e-06 -0.0065516178 0 16150500 -0.0065516207 -0.0065516207 7.3054441e-07 4.894143e-06 2.6964568e-07 -2.9721555e-06 -0.0065516207 0 16150600 -0.0065516234 -0.0065516234 7.163125e-07 4.7736167e-06 2.6422562e-07 -2.8889048e-06 -0.0065516234 0 16150700 -0.0065516261 -0.0065516261 7.0228827e-07 4.6568941e-06 2.5890259e-07 -2.8089318e-06 -0.0065516261 0 16150800 -0.0065516287 -0.0065516287 6.8847995e-07 4.5438401e-06 2.5367797e-07 -2.7320782e-06 -0.0065516287 0 16150900 -0.0065516312 -0.0065516312 6.7489442e-07 4.4343248e-06 2.4855276e-07 -2.6581943e-06 -0.0065516312 0 16151000 -0.0065516336 -0.0065516336 6.6153734e-07 4.3282233e-06 2.4352761e-07 -2.5871388e-06 -0.0065516336 0 16151100 -0.006551636 -0.006551636 6.4841329e-07 4.2254154e-06 2.3860288e-07 -2.5187784e-06 -0.006551636 0 16151200 -0.0065516383 -0.0065516383 6.3552584e-07 4.1257857e-06 2.3377868e-07 -2.4529869e-06 -0.0065516383 0 16151300 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-0.0065517094 0 16156800 -0.0065517101 -0.0065517101 2.3057114e-07 1.415964e-06 8.5772407e-08 -8.1002299e-07 -0.0065517101 0 16156900 -0.0065517109 -0.0065517109 2.2717874e-07 1.3951196e-06 8.4542881e-08 -7.9812628e-07 -0.0065517109 0 16157000 -0.0065517117 -0.0065517117 2.2386433e-07 1.3747575e-06 8.3341341e-08 -7.865058e-07 -0.0065517117 0 16157100 -0.0065517124 -0.0065517124 2.2062584e-07 1.3548636e-06 8.2167029e-08 -7.7515311e-07 -0.0065517124 0 16157200 -0.0065517131 -0.0065517131 2.1746124e-07 1.3354246e-06 8.1019212e-08 -7.6406007e-07 -0.0065517131 0 16157300 -0.0065517139 -0.0065517139 2.1436854e-07 1.3164273e-06 7.9897165e-08 -7.5321887e-07 -0.0065517139 0 16157400 -0.0065517146 -0.0065517146 2.1134582e-07 1.2978592e-06 7.8800212e-08 -7.4262195e-07 -0.0065517146 0 16157500 -0.0065517153 -0.0065517153 2.0839122e-07 1.279708e-06 7.7727659e-08 -7.3226202e-07 -0.0065517153 0 16157600 -0.006551716 -0.006551716 2.0550291e-07 1.261962e-06 7.6678858e-08 -7.2213208e-07 -0.006551716 0 16157700 -0.0065517167 -0.0065517167 2.0267913e-07 1.2446096e-06 7.5653158e-08 -7.1222534e-07 -0.0065517167 0 16157800 -0.0065517174 -0.0065517174 1.9991815e-07 1.2276398e-06 7.4649962e-08 -7.0253528e-07 -0.0065517174 0 16157900 -0.0065517181 -0.0065517181 1.9721829e-07 1.2110418e-06 7.366864e-08 -6.9305561e-07 -0.0065517181 0 16158000 -0.0065517187 -0.0065517187 1.9457793e-07 1.1948054e-06 7.2708623e-08 -6.8378023e-07 -0.0065517187 0 16158100 -0.0065517194 -0.0065517194 1.9199548e-07 1.1789204e-06 7.176934e-08 -6.7470329e-07 -0.0065517194 0 16158200 -0.00655172 -0.00655172 1.894694e-07 1.1633771e-06 7.085023e-08 -6.6581909e-07 -0.00655172 0 16158300 -0.0065517207 -0.0065517207 1.869982e-07 1.148166e-06 6.9950768e-08 -6.5712219e-07 -0.0065517207 0 16158400 -0.0065517213 -0.0065517213 1.8458043e-07 1.1332782e-06 6.9070428e-08 -6.4860729e-07 -0.0065517213 0 16158500 -0.0065517219 -0.0065517219 1.8221467e-07 1.1187046e-06 6.8208694e-08 -6.4026929e-07 -0.0065517219 0 16158600 -0.0065517226 -0.0065517226 1.7989953e-07 1.1044367e-06 6.7365082e-08 -6.3210324e-07 -0.0065517226 0 16158700 -0.0065517232 -0.0065517232 1.7763369e-07 1.0904663e-06 6.6539115e-08 -6.241044e-07 -0.0065517232 0 16158800 -0.0065517238 -0.0065517238 1.7541584e-07 1.0767853e-06 6.573032e-08 -6.1626814e-07 -0.0065517238 0 16158875 -0.0065517242 -0.0065517242 1.737832e-07 1.0667098e-06 6.5134739e-08 -6.1049496e-07 -0.0065517242 0 Loop time of 44.0748 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655155254326 -0.00655172422517 -0.00655172423116 Force two-norm initial, final = 3.01405e-05 2.44733e-06 Force max component initial, final = 2.77938e-05 6.01785e-07 Final line search alpha, max atom move = 1 6.01785e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.722 | 39.722 | 39.722 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9375 | 0.9375 | 0.9375 | 0.0 | 2.13 Output | 0.0034626 | 0.0034626 | 0.0034626 | 0.0 | 0.01 Modify | 0.072003 | 0.072003 | 0.072003 | 0.0 | 0.16 Other | | 3.34 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16158875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16158875 -0.0065500753 -0.0065500753 0.0023059795 -0.0019026804 0.0013684521 0.0074521669 -0.0065500753 0 16158900 -0.0065500787 -0.0065500787 6.4820977e-05 -0.00066467573 5.9759522e-05 0.00079937914 -0.0065500787 0 16159000 -0.0065500819 -0.0065500819 8.8240175e-07 4.7500726e-06 1.0201093e-06 -3.1229767e-06 -0.0065500819 0 16159100 -0.0065500849 -0.0065500849 8.648814e-07 5.7217825e-06 1.7952628e-07 -3.3066645e-06 -0.0065500849 0 16159200 -0.0065500878 -0.0065500878 8.4781519e-07 5.5748481e-06 1.7400311e-07 -3.2054056e-06 -0.0065500878 0 16159300 -0.0065500906 -0.0065500906 8.3094225e-07 5.4300221e-06 1.7119059e-07 -3.1083859e-06 -0.0065500906 0 16159400 -0.0065500933 -0.0065500933 8.1428041e-07 5.2898955e-06 1.6837107e-07 -3.0154253e-06 -0.0065500933 0 16159500 -0.0065500958 -0.0065500958 7.9784391e-07 5.1543059e-06 1.6554412e-07 -2.9263183e-06 -0.0065500958 0 16159600 -0.0065500983 -0.0065500983 7.8164499e-07 5.0230899e-06 1.627164e-07 -2.8408714e-06 -0.0065500983 0 16159700 -0.0065501007 -0.0065501007 7.6569409e-07 4.8960907e-06 1.5989393e-07 -2.7589023e-06 -0.0065501007 0 16159800 -0.0065501031 -0.0065501031 7.5e-07 4.7731572e-06 1.5708208e-07 -2.6802393e-06 -0.0065501031 0 16159900 -0.0065501053 -0.0065501053 7.3456999e-07 4.6541443e-06 1.5428567e-07 -2.60472e-06 -0.0065501053 0 16160000 -0.0065501075 -0.0065501075 7.1941e-07 4.5389127e-06 1.5150896e-07 -2.5321917e-06 -0.0065501075 0 16160100 -0.0065501096 -0.0065501096 7.0452474e-07 4.4273282e-06 1.4875574e-07 -2.4625098e-06 -0.0065501096 0 16160200 -0.0065501116 -0.0065501116 6.8991779e-07 4.3192619e-06 1.4602937e-07 -2.3955379e-06 -0.0065501116 0 16160300 -0.0065501136 -0.0065501136 6.7559171e-07 4.2145897e-06 1.4333275e-07 -2.3311473e-06 -0.0065501136 0 16160400 -0.0065501155 -0.0065501155 6.6154821e-07 4.1131922e-06 1.4066851e-07 -2.2692161e-06 -0.0065501155 0 16160500 -0.0065501173 -0.0065501173 6.4778811e-07 4.0149548e-06 1.3803885e-07 -2.2096293e-06 -0.0065501173 0 16160600 -0.0065501191 -0.0065501191 6.3431156e-07 3.9197669e-06 1.354457e-07 -2.1522779e-06 -0.0065501191 0 16160700 -0.0065501209 -0.0065501209 6.21118e-07 3.8275224e-06 1.3289073e-07 -2.0970591e-06 -0.0065501209 0 16160800 -0.0065501226 -0.0065501226 6.0820632e-07 3.7381188e-06 1.303753e-07 -2.0438752e-06 -0.0065501226 0 16160900 -0.0065501242 -0.0065501242 5.9557485e-07 3.6514579e-06 1.279006e-07 -1.9926339e-06 -0.0065501242 0 16161000 -0.0065501258 -0.0065501258 5.832215e-07 3.5674448e-06 1.2546758e-07 -1.9432479e-06 -0.0065501258 0 16161100 -0.0065501274 -0.0065501274 5.7114371e-07 3.4859884e-06 1.2307699e-07 -1.8956342e-06 -0.0065501274 0 16161200 -0.0065501289 -0.0065501289 5.5933862e-07 3.4070008e-06 1.2072942e-07 -1.8497144e-06 -0.0065501289 0 16161300 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-0.0065501901 0 16168600 -0.0065501906 -0.0065501906 1.6158572e-07 9.7763661e-07 3.7043621e-08 -5.2992306e-07 -0.0065501906 0 16168700 -0.0065501911 -0.0065501911 1.5964209e-07 9.6613046e-07 3.6618071e-08 -5.2382225e-07 -0.0065501911 0 16168800 -0.0065501916 -0.0065501916 1.5773927e-07 9.5485726e-07 3.6201313e-08 -5.1784077e-07 -0.0065501916 0 16168875 -0.006550192 -0.006550192 1.5633828e-07 9.4655149e-07 3.5894366e-08 -5.1343102e-07 -0.006550192 0 Loop time of 43.9948 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655007531501 -0.00655019195395 -0.00655019195883 Force two-norm initial, final = 2.14336e-05 2.20977e-06 Force max component initial, final = 1.96996e-05 5.23453e-07 Final line search alpha, max atom move = 1 5.23453e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2351 | 1.2351 | 1.2351 | 0.0 | 2.81 Output | 0.0034857 | 0.0034857 | 0.0034857 | 0.0 | 0.01 Modify | 0.067825 | 0.067825 | 0.067825 | 0.0 | 0.15 Other | | 3.273 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16168875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16168875 -0.0065491712 -0.0065491712 0.0014417941 -0.0011202618 0.00076496487 0.0046806792 -0.0065491712 0 16168900 -0.0065491726 -0.0065491726 4.0732083e-05 -0.00039796974 1.7164885e-05 0.0005030011 -0.0065491726 0 16169000 -0.0065491742 -0.0065491742 6.7888655e-07 3.4078681e-06 5.6567869e-07 -1.9368872e-06 -0.0065491742 0 16169100 -0.0065491758 -0.0065491758 6.6412929e-07 3.9589246e-06 9.4979916e-08 -2.0615167e-06 -0.0065491758 0 16169200 -0.0065491773 -0.0065491773 6.4978331e-07 3.8628458e-06 9.1899679e-08 -2.0053956e-06 -0.0065491773 0 16169300 -0.0065491787 -0.0065491787 6.3574223e-07 3.7682576e-06 9.0376865e-08 -1.9514078e-06 -0.0065491787 0 16169400 -0.0065491801 -0.0065491801 6.2200591e-07 3.676635e-06 8.8862409e-08 -1.8994797e-06 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-0.0065492409 -0.0065492409 1.3100294e-07 7.7441512e-07 2.167093e-08 -4.0307723e-07 -0.0065492409 0 16178700 -0.0065492413 -0.0065492413 1.2955934e-07 7.6619741e-07 2.1447804e-08 -3.989672e-07 -0.0065492413 0 16178800 -0.0065492417 -0.0065492417 1.2814502e-07 7.5813877e-07 2.1229139e-08 -3.9493285e-07 -0.0065492417 0 16178875 -0.0065492419 -0.0065492419 1.2710305e-07 7.5219671e-07 2.1067976e-08 -3.9195553e-07 -0.0065492419 0 Loop time of 44.0862 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654917118937 -0.00654924192292 -0.00654924192654 Force two-norm initial, final = 1.35178e-05 1.90107e-06 Force max component initial, final = 1.23753e-05 4.2655e-07 Final line search alpha, max atom move = 1 4.2655e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.93 | 39.93 | 39.93 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.42 Output | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.05 Modify | 0.051471 | 0.051471 | 0.051471 | 0.0 | 0.12 Other | | 3.013 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16178875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16178875 -0.0065487439 -0.0065487439 0.00071840719 -0.00043909405 0.00068162728 0.0019126883 -0.0065487439 0 16178900 -0.0065487442 -0.0065487442 2.0219705e-05 -0.00018999845 6.0746877e-05 0.00018991069 -0.0065487442 0 16179000 -0.0065487449 -0.0065487449 3.7441621e-07 1.6828655e-06 3.597875e-07 -9.1940437e-07 -0.0065487449 0 16179100 -0.0065487455 -0.0065487455 3.6653419e-07 2.0155019e-06 4.4629947e-08 -9.6052927e-07 -0.0065487455 0 16179200 -0.0065487461 -0.0065487461 3.5875959e-07 1.972941e-06 4.2855933e-08 -9.3951815e-07 -0.0065487461 0 16179300 -0.0065487467 -0.0065487467 3.5118955e-07 1.9307006e-06 4.207244e-08 -9.1920434e-07 -0.0065487467 0 16179400 -0.0065487472 -0.0065487472 3.4381981e-07 1.8897082e-06 4.1306523e-08 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16188600 -0.0065487795 -0.0065487795 8.9103037e-08 5.1542211e-07 1.1922624e-08 -2.6003562e-07 -0.0065487795 0 16188700 -0.0065487797 -0.0065487797 8.8305142e-08 5.1099111e-07 1.1824136e-08 -2.5789982e-07 -0.0065487797 0 16188800 -0.0065487799 -0.0065487799 8.7521913e-08 5.0663658e-07 1.1727458e-08 -2.5579829e-07 -0.0065487799 0 16188875 -0.0065487801 -0.0065487801 8.6943899e-08 5.034197e-07 1.1656112e-08 -2.5424411e-07 -0.0065487801 0 Loop time of 44.0229 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654874390963 -0.00654878009262 -0.00654878009493 Force two-norm initial, final = 6.04404e-06 1.5227e-06 Force max component initial, final = 5.05755e-06 3.12252e-07 Final line search alpha, max atom move = 1 3.12252e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.483 | 39.483 | 39.483 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92574 | 0.92574 | 0.92574 | 0.0 | 2.10 Output | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.05 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.25 Other | | 3.481 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16188875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16188875 -0.0065489952 -0.0065489952 -0.00030195778 0.00018541682 -0.00015784567 -0.0009334445 -0.0065489952 0 16188900 -0.0065489953 -0.0065489953 -8.4231899e-06 7.5029225e-05 -1.0023506e-06 -9.9296444e-05 -0.0065489953 0 16189000 -0.0065489955 -0.0065489955 -2.8539825e-08 7.8436662e-08 -8.7592424e-08 -7.6463714e-08 -0.0065489955 0 16189100 -0.0065489957 -0.0065489957 -2.6096529e-08 -3.0987717e-08 -3.7906721e-09 -4.3511197e-08 -0.0065489957 0 16189200 -0.0065489959 -0.0065489959 -2.374247e-08 -2.1228614e-08 -3.1728981e-09 -4.6825897e-08 -0.0065489959 0 16189300 -0.0065489961 -0.0065489961 -2.1472743e-08 -1.1544754e-08 -2.8488449e-09 -5.0024629e-08 -0.0065489961 0 16189400 -0.0065489963 -0.0065489963 -1.928453e-08 -2.211948e-09 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5.3308253e-09 -1.1096208e-07 -0.0065490103 0 16198600 -0.0065490104 -0.0065490104 3.4568577e-08 2.0908325e-07 5.3351906e-09 -1.1071271e-07 -0.0065490104 0 16198700 -0.0065490105 -0.0065490105 3.4573258e-08 2.0884013e-07 5.3390655e-09 -1.1045942e-07 -0.0065490105 0 16198800 -0.0065490106 -0.0065490106 3.4574839e-08 2.0858447e-07 5.3424902e-09 -1.1020244e-07 -0.0065490106 0 16198875 -0.0065490107 -0.0065490107 3.4574041e-08 2.0838473e-07 5.3447594e-09 -1.1000736e-07 -0.0065490107 0 Loop time of 43.8507 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654899516133 -0.00654901070055 -0.00654901070173 Force two-norm initial, final = 2.93458e-06 1.08586e-06 Force max component initial, final = 2.46836e-06 2.25103e-07 Final line search alpha, max atom move = 1 2.25103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79937 | 0.79937 | 0.79937 | 0.0 | 1.82 Output | 0.0034463 | 0.0034463 | 0.0034463 | 0.0 | 0.01 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.34 Other | | 3.286 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16198875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16198875 -0.0065499171 -0.0065499171 -0.0012941273 0.00078006283 -0.00099289655 -0.0036695482 -0.0065499171 0 16198900 -0.0065499179 -0.0065499179 -3.6343437e-05 0.00033247462 -6.4104284e-05 -0.00037740065 -0.0065499179 0 16199000 -0.0065499183 -0.0065499183 -4.8540076e-07 -1.3503755e-06 -5.7374545e-07 4.6791863e-07 -0.0065499183 0 16199100 -0.0065499187 -0.0065499187 -4.7041792e-07 -1.9030824e-06 -9.5733737e-08 5.8756241e-07 -0.0065499187 0 16199200 -0.0065499191 -0.0065499191 -4.5579324e-07 -1.8492542e-06 -9.1239658e-08 5.7311412e-07 -0.0065499191 0 16199300 -0.0065499195 -0.0065499195 -4.4167503e-07 -1.7955504e-06 -8.8369819e-08 5.5889512e-07 -0.0065499195 0 16199400 -0.0065499198 -0.0065499198 -4.2804437e-07 -1.7434492e-06 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-0.0065499301 -0.0065499301 -3.1263242e-08 -1.178952e-07 -6.3761414e-09 3.048162e-08 -0.0065499301 0 16208500 -0.0065499301 -0.0065499301 -3.0326217e-08 -1.1386604e-07 -6.1837908e-09 2.9071184e-08 -0.0065499301 0 16208600 -0.0065499302 -0.0065499302 -2.9412549e-08 -1.0993829e-07 -5.9960461e-09 2.7696691e-08 -0.0065499302 0 16208700 -0.0065499302 -0.0065499302 -2.8521605e-08 -1.0610919e-07 -5.8127975e-09 2.6357173e-08 -0.0065499302 0 16208800 -0.0065499303 -0.0065499303 -2.765275e-08 -1.0237602e-07 -5.6339142e-09 2.5051687e-08 -0.0065499303 0 16208875 -0.0065499303 -0.0065499303 -2.7015234e-08 -9.9637536e-08 -5.5025471e-09 2.4094382e-08 -0.0065499303 0 Loop time of 43.9146 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654991713551 -0.00654993029495 -0.00654993029542 Force two-norm initial, final = 1.04817e-05 6.83835e-07 Force max component initial, final = 9.70344e-06 1.46159e-07 Final line search alpha, max atom move = 1 1.46159e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.995 | 39.995 | 39.995 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89268 | 0.89268 | 0.89268 | 0.0 | 2.03 Output | 0.085089 | 0.085089 | 0.085089 | 0.0 | 0.19 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.25 Other | | 2.833 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16208875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16208875 -0.0065512567 -0.0065512567 -0.0018818777 0.0014823743 -0.0010889117 -0.0060390958 -0.0065512567 0 16208900 -0.0065512587 -0.0065512587 -5.3239447e-05 0.00053329768 -4.0314905e-05 -0.00065270112 -0.0065512587 0 16209000 -0.0065512599 -0.0065512599 -9.2781642e-07 -2.5149284e-06 -9.1856993e-07 6.5004902e-07 -0.0065512599 0 16209100 -0.0065512611 -0.0065512611 -9.0019924e-07 -3.3312745e-06 -2.5241076e-07 8.8308754e-07 -0.0065512611 0 16209200 -0.0065512621 -0.0065512621 -8.7343043e-07 -3.2470413e-06 -2.4294477e-07 8.6969472e-07 -0.0065512621 0 16209300 -0.0065512632 -0.0065512632 -8.4762216e-07 -3.1630405e-06 -2.3590703e-07 8.5608102e-07 -0.0065512632 0 16209400 -0.0065512641 -0.0065512641 -8.2273528e-07 -3.0814168e-06 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-0.0065512858 -0.0065512858 -1.0001865e-07 -4.1028479e-07 -2.9781491e-08 1.4001032e-07 -0.0065512858 0 16218500 -0.0065512859 -0.0065512859 -9.8190089e-08 -4.0278173e-07 -2.9254493e-08 1.3746596e-07 -0.0065512859 0 16218600 -0.0065512859 -0.0065512859 -9.6403355e-08 -3.9544815e-07 -2.873915e-08 1.3497724e-07 -0.0065512859 0 16218700 -0.006551286 -0.006551286 -9.4657321e-08 -3.8827962e-07 -2.8235147e-08 1.325428e-07 -0.006551286 0 16218800 -0.006551286 -0.006551286 -9.2950887e-08 -3.8127181e-07 -2.774219e-08 1.3016134e-07 -0.006551286 0 16218875 -0.006551286 -0.006551286 -9.169642e-08 -3.7611892e-07 -2.7379553e-08 1.2840921e-07 -0.006551286 0 Loop time of 43.9416 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655125674461 -0.00655128603461 -0.00655128603502 Force two-norm initial, final = 1.7063e-05 6.40243e-07 Force max component initial, final = 1.59678e-05 1.27133e-07 Final line search alpha, max atom move = 1 1.27133e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.501 | 39.501 | 39.501 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1454 | 1.1454 | 1.1454 | 0.0 | 2.61 Output | 0.0034285 | 0.0034285 | 0.0034285 | 0.0 | 0.01 Modify | 0.092369 | 0.092369 | 0.092369 | 0.0 | 0.21 Other | | 3.2 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16218875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16218875 -0.0065530882 -0.0065530882 -0.0025461036 0.0020653691 -0.0015066579 -0.0081970219 -0.0065530882 0 16218900 -0.0065530919 -0.0065530919 -7.2057865e-05 0.00073769058 -6.3596017e-05 -0.00089026816 -0.0065530919 0 16219000 -0.0065530944 -0.0065530944 -1.3482775e-06 -3.1424923e-06 -1.4491712e-06 5.4683097e-07 -0.0065530944 0 16219100 -0.0065530967 -0.0065530967 -1.3085311e-06 -4.3052627e-06 -5.0923651e-07 8.8890604e-07 -0.0065530967 0 16219200 -0.0065530989 -0.0065530989 -1.2700486e-06 -4.2034934e-06 -4.9236236e-07 8.857101e-07 -0.0065530989 0 16219300 -0.006553101 -0.006553101 -1.232988e-06 -4.1014556e-06 -4.7899615e-07 8.8148783e-07 -0.006553101 0 16219400 -0.0065531029 -0.0065531029 -1.1972886e-06 -4.0021869e-06 -4.6609344e-07 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-0.0065531514 -0.0065531514 -1.7014844e-07 -6.4682409e-07 -7.3066266e-08 2.0944504e-07 -0.0065531514 0 16228500 -0.0065531515 -0.0065531515 -1.6748056e-07 -6.3676122e-07 -7.1960755e-08 2.0628031e-07 -0.0065531515 0 16228600 -0.0065531517 -0.0065531517 -1.648712e-07 -6.2691491e-07 -7.0878704e-08 2.0318003e-07 -0.0065531517 0 16228700 -0.0065531518 -0.0065531518 -1.623188e-07 -6.1727968e-07 -6.9819519e-08 2.0014279e-07 -0.0065531518 0 16228800 -0.0065531519 -0.0065531519 -1.5982186e-07 -6.0785016e-07 -6.8782598e-08 1.9716718e-07 -0.0065531519 0 16228875 -0.006553152 -0.006553152 -1.5798465e-07 -6.0090985e-07 -6.8019185e-08 1.9497507e-07 -0.006553152 0 Loop time of 43.8079 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655308824488 -0.00655315198286 -0.00655315198401 Force two-norm initial, final = 2.32472e-05 1.0694e-06 Force max component initial, final = 2.16706e-05 2.71541e-07 Final line search alpha, max atom move = 1 2.71541e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.669 | 39.669 | 39.669 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82549 | 0.82549 | 0.82549 | 0.0 | 1.88 Output | 0.056336 | 0.056336 | 0.056336 | 0.0 | 0.13 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.37 Other | | 3.096 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16228875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16228875 -0.0065552411 -0.0065552411 -0.0029200611 0.0029574282 -0.0018483224 -0.009869289 -0.0065552411 0 16228900 -0.0065552467 -0.0065552467 -8.2742213e-05 0.00096595362 -0.00012064066 -0.0010935396 -0.0065552467 0 16229000 -0.0065552507 -0.0065552507 -1.6735617e-06 -3.0168427e-06 -2.1850952e-06 1.8125286e-07 -0.0065552507 0 16229100 -0.0065552543 -0.0065552543 -1.6245917e-06 -4.6241233e-06 -8.8180744e-07 6.3215576e-07 -0.0065552543 0 16229200 -0.0065552578 -0.0065552578 -1.5771525e-06 -4.5208738e-06 -8.552065e-07 6.4462283e-07 -0.0065552578 0 16229300 -0.0065552611 -0.0065552611 -1.5315022e-06 -4.4161935e-06 -8.3345956e-07 6.5514635e-07 -0.0065552611 0 16229400 -0.0065552643 -0.0065552643 -1.4875624e-06 -4.3142608e-06 -8.1241941e-07 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-0.0065553507 -2.3297357e-07 -7.8020591e-07 -1.4358577e-07 2.2487099e-07 -0.0065553507 0 16238500 -0.006555351 -0.006555351 -2.2965456e-07 -7.6908306e-07 -1.4159104e-07 2.2171041e-07 -0.006555351 0 16238600 -0.0065553513 -0.0065553513 -2.2640607e-07 -7.5819169e-07 -1.396374e-07 2.1861089e-07 -0.0065553513 0 16238700 -0.0065553516 -0.0065553516 -2.232262e-07 -7.47526e-07 -1.377238e-07 2.1557121e-07 -0.0065553516 0 16238800 -0.0065553518 -0.0065553518 -2.2011316e-07 -7.3708042e-07 -1.3584926e-07 2.1259019e-07 -0.0065553518 0 16238875 -0.006555352 -0.006555352 -2.1782119e-07 -7.2938739e-07 -1.3446839e-07 2.103922e-07 -0.006555352 0 Loop time of 44.0347 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655524108871 -0.00655535202063 -0.0065553520233 Force two-norm initial, final = 2.83751e-05 1.6338e-06 Force max component initial, final = 2.60866e-05 4.17781e-07 Final line search alpha, max atom move = 1 4.17781e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.395 | 39.395 | 39.395 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1224 | 1.1224 | 1.1224 | 0.0 | 2.55 Output | 0.02392 | 0.02392 | 0.02392 | 0.0 | 0.05 Modify | 0.047652 | 0.047652 | 0.047652 | 0.0 | 0.11 Other | | 3.446 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16238875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16238875 -0.0065578511 -0.0065578511 -0.0034693546 0.0029899589 -0.0022474605 -0.011150562 -0.0065578511 0 16238900 -0.0065578583 -0.0065578583 -9.789134e-05 0.0010597427 -0.00013183278 -0.0012215839 -0.0065578583 0 16239000 -0.0065578637 -0.0065578637 -1.8961711e-06 -2.5394652e-06 -2.8222716e-06 -3.2677634e-07 -0.0065578637 0 16239100 -0.0065578688 -0.0065578688 -1.8406561e-06 -4.3426013e-06 -1.3889307e-06 2.0956366e-07 -0.0065578688 0 16239200 -0.0065578736 -0.0065578736 -1.7870866e-06 -4.2497515e-06 -1.3510495e-06 2.395411e-07 -0.0065578736 0 16239300 -0.0065578783 -0.0065578783 -1.7355759e-06 -4.1547167e-06 -1.3186939e-06 2.6668283e-07 -0.0065578783 0 16239400 -0.0065578827 -0.0065578827 -1.6860313e-06 -4.0621284e-06 -1.2873197e-06 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16248400 -0.0065580149 -0.0065580149 -2.84547e-07 -7.9491172e-07 -2.4839501e-07 1.8966571e-07 -0.0065580149 0 16248500 -0.0065580154 -0.0065580154 -2.8079764e-07 -7.8425209e-07 -2.4513576e-07 1.8699491e-07 -0.0065580154 0 16248600 -0.0065580159 -0.0065580159 -2.7712576e-07 -7.7380854e-07 -2.4194211e-07 1.8437335e-07 -0.0065580159 0 16248700 -0.0065580164 -0.0065580164 -2.7352933e-07 -7.6357579e-07 -2.3881245e-07 1.8180026e-07 -0.0065580164 0 16248800 -0.0065580169 -0.0065580169 -2.7000636e-07 -7.5354872e-07 -2.3574519e-07 1.7927483e-07 -0.0065580169 0 16248875 -0.0065580173 -0.0065580173 -2.674112e-07 -7.4616039e-07 -2.3348478e-07 1.7741157e-07 -0.0065580173 0 Loop time of 43.8714 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655785110762 -0.00655801730174 -0.00655801730664 Force two-norm initial, final = 3.19476e-05 2.21327e-06 Force max component initial, final = 2.94666e-05 5.53666e-07 Final line search alpha, max atom move = 1 5.53666e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.706 | 39.706 | 39.706 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0149 | 1.0149 | 1.0149 | 0.0 | 2.31 Output | 0.0035036 | 0.0035036 | 0.0035036 | 0.0 | 0.01 Modify | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.16 Other | | 3.075 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16248875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16248875 -0.0065607627 -0.0065607627 -0.0037769683 0.0030823615 -0.0027369573 -0.011676309 -0.0065607627 0 16248900 -0.0065607707 -0.0065607707 -0.00010607901 0.001142206 -0.00019209173 -0.0012683513 -0.0065607707 0 16249000 -0.0065607772 -0.0065607772 -1.9358199e-06 -1.3460443e-06 -3.6332918e-06 -8.281236e-07 -0.0065607772 0 16249100 -0.0065607833 -0.0065607833 -1.8793723e-06 -3.3978561e-06 -1.9995184e-06 -2.407425e-07 -0.0065607833 0 16249200 -0.0065607891 -0.0065607891 -1.8250504e-06 -3.3283128e-06 -1.9489907e-06 -1.9784773e-07 -0.0065607891 0 16249300 -0.0065607947 -0.0065607947 -1.7728477e-06 -3.2554202e-06 -1.9048037e-06 -1.5831924e-07 -0.0065607947 0 16249400 -0.0065608001 -0.0065608001 -1.7226669e-06 -3.1844119e-06 -1.861871e-06 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16258400 -0.0065609738 -0.0065609738 -3.137936e-07 -6.6449698e-07 -3.8635875e-07 1.0947495e-07 -0.0065609738 0 16258500 -0.0065609745 -0.0065609745 -3.0997616e-07 -6.5607408e-07 -3.8152303e-07 1.0766864e-07 -0.0065609745 0 16258600 -0.0065609753 -0.0065609753 -3.062353e-07 -6.478179e-07 -3.7678269e-07 1.0589469e-07 -0.0065609753 0 16258700 -0.0065609761 -0.0065609761 -3.0256905e-07 -6.3972445e-07 -3.7213544e-07 1.0415274e-07 -0.0065609761 0 16258800 -0.0065609768 -0.0065609768 -2.9897545e-07 -6.3178985e-07 -3.67579e-07 1.0244249e-07 -0.0065609768 0 16258875 -0.0065609774 -0.0065609774 -2.9632681e-07 -6.2594084e-07 -3.6421998e-07 1.0118038e-07 -0.0065609774 0 Loop time of 43.8098 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656076265745 -0.00656097737282 -0.00656097738023 Force two-norm initial, final = 3.3696e-05 2.72255e-06 Force max component initial, final = 3.08478e-05 6.64009e-07 Final line search alpha, max atom move = 1 6.64009e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.33 | 39.33 | 39.33 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97829 | 0.97829 | 0.97829 | 0.0 | 2.23 Output | 0.064543 | 0.064543 | 0.064543 | 0.0 | 0.15 Modify | 0.031316 | 0.031316 | 0.031316 | 0.0 | 0.07 Other | | 3.405 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16258875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16258875 -0.0065634097 -0.0065634097 -0.0032700321 0.0039146441 -0.0027481182 -0.010976622 -0.0065634097 0 16258900 -0.0065634176 -0.0065634176 -9.1822373e-05 0.0012475353 -0.00029044219 -0.0012325602 -0.0065634176 0 16259000 -0.006563424 -0.006563424 -1.7156234e-06 4.8673149e-07 -4.4821744e-06 -1.1514274e-06 -0.006563424 0 16259100 -0.0065634301 -0.0065634301 -1.6665952e-06 -1.8961686e-06 -2.5563026e-06 -5.4731455e-07 -0.0065634301 0 16259200 -0.0065634359 -0.0065634359 -1.6195183e-06 -1.8603364e-06 -2.4950879e-06 -5.0313049e-07 -0.0065634359 0 16259300 -0.0065634416 -0.0065634416 -1.5742891e-06 -1.8195494e-06 -2.4411631e-06 -4.6215484e-07 -0.0065634416 0 16259400 -0.006563447 -0.006563447 -1.5308219e-06 -1.7798716e-06 -2.3886865e-06 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-0.0065636369 0 16268400 -0.0065636379 -0.0065636379 -3.0902244e-07 -3.9697646e-07 -5.3087782e-07 7.8695993e-10 -0.0065636379 0 16268500 -0.0065636389 -0.0065636389 -3.0561611e-07 -3.9231262e-07 -5.245665e-07 3.0771915e-11 -0.0065636389 0 16268600 -0.0065636398 -0.0065636398 -3.0227544e-07 -3.8773848e-07 -5.1837714e-07 -7.10706e-10 -0.0065636398 0 16268700 -0.0065636408 -0.0065636408 -2.9899871e-07 -3.832519e-07 -5.1230683e-07 -1.4373945e-09 -0.0065636408 0 16268800 -0.0065636417 -0.0065636417 -2.957843e-07 -3.7885082e-07 -5.0635276e-07 -2.1493177e-09 -0.0065636417 0 16268875 -0.0065636424 -0.0065636424 -2.9341343e-07 -3.7560488e-07 -5.0196183e-07 -2.6735716e-09 -0.0065636424 0 Loop time of 43.9926 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656340971956 -0.00656364242016 -0.0065636424295 Force two-norm initial, final = 3.26282e-05 3.05652e-06 Force max component initial, final = 2.8991e-05 7.23614e-07 Final line search alpha, max atom move = 1 7.23614e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.777 | 39.777 | 39.777 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1545 | 1.1545 | 1.1545 | 0.0 | 2.62 Output | 0.023862 | 0.023862 | 0.023862 | 0.0 | 0.05 Modify | 0.031227 | 0.031227 | 0.031227 | 0.0 | 0.07 Other | | 3.006 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16268875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16268875 -0.0065658006 -0.0065658006 -0.0028664897 0.0034754303 -0.0028272107 -0.0092476888 -0.0065658006 0 16268900 -0.0065658065 -0.0065658065 -8.004315e-05 0.0011264911 -0.00033591676 -0.0010307038 -0.0065658065 0 16269000 -0.0065658119 -0.0065658119 -1.3230858e-06 1.8901679e-06 -4.7486659e-06 -1.1107595e-06 -0.0065658119 0 16269100 -0.0065658169 -0.0065658169 -1.2866158e-06 -3.8755525e-07 -2.8881323e-06 -5.8415988e-07 -0.0065658169 0 16269200 -0.0065658218 -0.0065658218 -1.2519027e-06 -3.8342167e-07 -2.8222291e-06 -5.5005732e-07 -0.0065658218 0 16269300 -0.0065658265 -0.0065658265 -1.2185489e-06 -3.73856e-07 -2.7633703e-06 -5.1842035e-07 -0.0065658265 0 16269400 -0.0065658311 -0.0065658311 -1.1864901e-06 -3.6463704e-07 -2.7060381e-06 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-0.00656601438413 Force two-norm initial, final = 2.80978e-05 3.16775e-06 Force max component initial, final = 2.44185e-05 7.21855e-07 Final line search alpha, max atom move = 1 7.21855e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.046 | 39.046 | 39.046 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1737 | 1.1737 | 1.1737 | 0.0 | 2.69 Output | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.05 Modify | 0.010883 | 0.010883 | 0.010883 | 0.0 | 0.02 Other | | 3.306 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16278875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16278875 -0.0065674209 -0.0065674209 -0.0018261068 0.0032317336 -0.0027215286 -0.0059885255 -0.0065674209 0 16278900 -0.0065674242 -0.0065674242 -5.0956048e-05 0.0009522896 -0.0004290306 -0.00067612714 -0.0065674242 0 16279000 -0.0065674274 -0.0065674274 -7.9448682e-07 2.6843162e-06 -4.374077e-06 -6.9369968e-07 -0.0065674274 0 16279100 -0.0065674304 -0.0065674304 -7.7499335e-07 5.7873656e-07 -2.5768311e-06 -3.2688555e-07 -0.0065674304 0 16279200 -0.0065674334 -0.0065674334 -7.5678899e-07 5.6240688e-07 -2.519969e-06 -3.1280485e-07 -0.0065674334 0 16279300 -0.0065674362 -0.0065674362 -7.3926256e-07 5.5170048e-07 -2.4695501e-06 -2.9993807e-07 -0.0065674362 0 16279400 -0.006567439 -0.006567439 -7.2238179e-07 5.4120654e-07 -2.4204262e-06 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-0.0065675699 -2.1179546e-07 1.2551406e-07 -6.3709994e-07 -1.2380049e-07 -0.0065675699 0 16288500 -0.0065675709 -0.0065675709 -2.1009644e-07 1.2402087e-07 -6.3073092e-07 -1.2357926e-07 -0.0065675709 0 16288600 -0.0065675718 -0.0065675718 -2.0842533e-07 1.2255687e-07 -6.2447819e-07 -1.2335467e-07 -0.0065675718 0 16288700 -0.0065675726 -0.0065675726 -2.0678144e-07 1.2112138e-07 -6.1833898e-07 -1.2312673e-07 -0.0065675726 0 16288800 -0.0065675735 -0.0065675735 -2.0516415e-07 1.1971372e-07 -6.1231065e-07 -1.228955e-07 -0.0065675735 0 16288875 -0.0065675742 -0.0065675742 -2.0396825e-07 1.1867584e-07 -6.0786064e-07 -1.2271996e-07 -0.0065675742 0 Loop time of 43.6893 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656742093796 -0.00656757419393 -0.00656757420276 Force two-norm initial, final = 2.01467e-05 2.97201e-06 Force max component initial, final = 1.58093e-05 6.35055e-07 Final line search alpha, max atom move = 1 6.35055e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.073 | 39.073 | 39.073 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99964 | 0.99964 | 0.99964 | 0.0 | 2.29 Output | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.05 Modify | 0.027202 | 0.027202 | 0.027202 | 0.0 | 0.06 Other | | 3.566 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16288875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16288875 -0.0065678722 -0.0065678722 -0.00034339506 0.0026865775 -0.0024139721 -0.0013027905 -0.0065678722 0 16288900 -0.0065678733 -0.0065678733 -1.0022485e-05 0.00065127658 -0.00052101946 -0.00016032457 -0.0065678733 0 16289000 -0.0065678744 -0.0065678744 -2.8895419e-07 2.1315324e-06 -2.7691452e-06 -2.2924983e-07 -0.0065678744 0 16289100 -0.0065678755 -0.0065678755 -2.8444102e-07 4.5879392e-07 -1.2092877e-06 -1.0282928e-07 -0.0065678755 0 16289200 -0.0065678766 -0.0065678766 -2.8070466e-07 4.4657853e-07 -1.1858782e-06 -1.0281434e-07 -0.0065678766 0 16289300 -0.0065678777 -0.0065678777 -2.7706881e-07 4.3901693e-07 -1.1671993e-06 -1.0302407e-07 -0.0065678777 0 16289400 -0.0065678787 -0.0065678787 -2.7352818e-07 4.316481e-07 -1.1489831e-06 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final = 7.0914e-06 4.81352e-07 Final line search alpha, max atom move = 1 4.81352e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96732 | 0.96732 | 0.96732 | 0.0 | 2.21 Output | 0.0035048 | 0.0035048 | 0.0035048 | 0.0 | 0.01 Modify | 0.010922 | 0.010922 | 0.010922 | 0.0 | 0.02 Other | | 3.263 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16298875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16298875 -0.0065668831 -0.0065668831 0.0014506162 0.0018470502 -0.0019164779 0.0044212764 -0.0065668831 0 16298900 -0.0065668845 -0.0065668845 3.9162372e-05 0.00024267862 -0.00059763843 0.00047244693 -0.0065668845 0 16299000 -0.0065668855 -0.0065668855 5.1207834e-08 3.1417081e-07 2.6241333e-07 -4.2296063e-07 -0.0065668855 0 16299100 -0.0065668864 -0.0065668864 4.9924096e-08 -6.8376023e-07 1.4034724e-06 -5.699399e-07 -0.0065668864 0 16299200 -0.0065668873 -0.0065668873 4.8204389e-08 -6.6441988e-07 1.3603119e-06 -5.5127888e-07 -0.0065668873 0 16299300 -0.0065668881 -0.0065668881 4.6438228e-08 -6.4282073e-07 1.3156066e-06 -5.3347116e-07 -0.0065668881 0 16299400 -0.0065668889 -0.0065668889 4.4634804e-08 -6.2191708e-07 1.2722608e-06 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-3.7513054e-09 -4.4760752e-08 -9.1569514e-08 -0.0065669287 0 16308500 -0.006566929 -0.006566929 -4.6907754e-08 -2.3865758e-09 -4.7671909e-08 -9.0664778e-08 -0.006566929 0 16308600 -0.0065669293 -0.0065669293 -4.7113446e-08 -1.0595977e-09 -5.0500046e-08 -8.9780695e-08 -0.0065669293 0 16308700 -0.0065669296 -0.0065669296 -4.7311155e-08 2.3067694e-10 -5.3247503e-08 -8.8916639e-08 -0.0065669296 0 16308800 -0.00656693 -0.00656693 -4.7501099e-08 1.4852841e-09 -5.5916536e-08 -8.8072043e-08 -0.00656693 0 16308875 -0.0065669302 -0.0065669302 -4.7638588e-08 2.4034436e-09 -5.7868184e-08 -8.7451025e-08 -0.0065669302 0 Loop time of 43.5433 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656688307254 -0.00656693020001 -0.0065669302032 Force two-norm initial, final = 1.39745e-05 1.78598e-06 Force max component initial, final = 1.16698e-05 3.42022e-07 Final line search alpha, max atom move = 1 3.42022e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0901 | 1.0901 | 1.0901 | 0.0 | 2.50 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.26 Other | | 3.12 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16308875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16308875 -0.0065644424 -0.0065644424 0.003300791 0.00079929508 -0.0012972536 0.010400332 -0.0065644424 0 16308900 -0.0065644478 -0.0065644478 8.9923408e-05 -0.00021667338 -0.0006454099 0.0011318535 -0.0065644478 0 16309000 -0.0065644517 -0.0065644517 2.0628782e-07 -1.7222474e-06 4.314791e-06 -1.9736802e-06 -0.0065644517 0 16309100 -0.0065644554 -0.0065644554 2.1124382e-07 -1.922588e-06 4.9058081e-06 -2.3494886e-06 -0.0065644554 0 16309200 -0.0065644588 -0.0065644588 2.157805e-07 -1.8635658e-06 4.7657975e-06 -2.2548902e-06 -0.0065644588 0 16309300 -0.006564462 -0.006564462 2.1951365e-07 -1.8055434e-06 4.6289021e-06 -2.1648178e-06 -0.006564462 0 16309400 -0.0065644651 -0.0065644651 2.2251225e-07 -1.7496411e-06 4.4963553e-06 -2.0791775e-06 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-0.0065645102 0 16312200 -0.006564511 -0.006564511 1.7253243e-07 -7.7360628e-07 2.0696126e-06 -7.7840903e-07 -0.006564511 0 16312300 -0.0065645119 -0.0065645119 1.6923298e-07 -7.5292316e-07 2.0157244e-06 -7.5510235e-07 -0.0065645119 0 16312400 -0.0065645127 -0.0065645127 1.6594328e-07 -7.3288607e-07 1.9634167e-06 -7.3270077e-07 -0.0065645127 0 16312500 -0.0065645134 -0.0065645134 1.6266813e-07 -7.1347201e-07 1.9126386e-06 -7.1116221e-07 -0.0065645134 0 16312600 -0.0065645142 -0.0065645142 1.5941185e-07 -6.9465888e-07 1.8633413e-06 -6.9044686e-07 -0.0065645142 0 16312700 -0.0065645149 -0.0065645149 1.5617833e-07 -6.7642546e-07 1.8154774e-06 -6.7051698e-07 -0.0065645149 0 16312800 -0.0065645156 -0.0065645156 1.5297102e-07 -6.5875141e-07 1.7690013e-06 -6.5133685e-07 -0.0065645156 0 16312900 -0.0065645163 -0.0065645163 1.4979304e-07 -6.4161715e-07 1.7238688e-06 -6.3287258e-07 -0.0065645163 0 16313000 -0.0065645169 -0.0065645169 1.4664713e-07 -6.2500392e-07 1.6800374e-06 -6.1509207e-07 -0.0065645169 0 16313100 -0.0065645175 -0.0065645175 1.4353574e-07 -6.0889365e-07 1.6374657e-06 -5.9796486e-07 -0.0065645175 0 16313200 -0.0065645182 -0.0065645182 1.40461e-07 -5.9326901e-07 1.5961141e-06 -5.8146206e-07 -0.0065645182 0 16313300 -0.0065645187 -0.0065645187 1.3742481e-07 -5.7811333e-07 1.555944e-06 -5.6555627e-07 -0.0065645187 0 16313400 -0.0065645193 -0.0065645193 1.3442878e-07 -5.6341058e-07 1.5169184e-06 -5.5022146e-07 -0.0065645193 0 16313500 -0.0065645199 -0.0065645199 1.314743e-07 -5.4914535e-07 1.4790012e-06 -5.3543293e-07 -0.0065645199 0 16313600 -0.0065645204 -0.0065645204 1.285626e-07 -5.3530281e-07 1.4421578e-06 -5.2116717e-07 -0.0065645204 0 16313700 -0.0065645209 -0.0065645209 1.2569466e-07 -5.2186871e-07 1.4063546e-06 -5.074019e-07 -0.0065645209 0 16313800 -0.0065645214 -0.0065645214 1.2287133e-07 -5.0882933e-07 1.3715592e-06 -4.9411593e-07 -0.0065645214 0 16313900 -0.0065645219 -0.0065645219 1.2009325e-07 -4.9617146e-07 1.3377403e-06 -4.812891e-07 -0.0065645219 0 16314000 -0.0065645224 -0.0065645224 1.1736097e-07 -4.8388241e-07 1.3048675e-06 -4.6890221e-07 -0.0065645224 0 16314100 -0.0065645229 -0.0065645229 1.1467487e-07 -4.7194993e-07 1.2729116e-06 -4.5693705e-07 -0.0065645229 0 16314200 -0.0065645233 -0.0065645233 1.1203523e-07 -4.6036224e-07 1.2418442e-06 -4.4537625e-07 -0.0065645233 0 16314300 -0.0065645238 -0.0065645238 1.0944221e-07 -4.4910799e-07 1.2116379e-06 -4.3420327e-07 -0.0065645238 0 16314400 -0.0065645242 -0.0065645242 1.0689586e-07 -4.3817628e-07 1.1822663e-06 -4.234024e-07 -0.0065645242 0 16314500 -0.0065645246 -0.0065645246 1.0439616e-07 -4.2755655e-07 1.1537037e-06 -4.1295861e-07 -0.0065645246 0 16314600 -0.006564525 -0.006564525 1.0194301e-07 -4.1723866e-07 1.1259253e-06 -4.0285761e-07 -0.006564525 0 16314700 -0.0065645254 -0.0065645254 9.9536201e-08 -4.0721285e-07 1.0989073e-06 -3.930858e-07 -0.0065645254 0 16314800 -0.0065645258 -0.0065645258 9.7175488e-08 -3.9746968e-07 1.0726263e-06 -3.8363019e-07 -0.0065645258 0 16314900 -0.0065645262 -0.0065645262 9.4860568e-08 -3.8800007e-07 1.0470601e-06 -3.7447836e-07 -0.0065645262 0 16315000 -0.0065645266 -0.0065645266 9.2591059e-08 -3.7879527e-07 1.022187e-06 -3.6561853e-07 -0.0065645266 0 16315100 -0.006564527 -0.006564527 9.0366561e-08 -3.6984681e-07 9.9798586e-07 -3.5703936e-07 -0.006564527 0 16315200 -0.0065645273 -0.0065645273 8.818661e-08 -3.6114656e-07 9.7443652e-07 -3.4873013e-07 -0.0065645273 0 16315300 -0.0065645277 -0.0065645277 8.6050709e-08 -3.5268666e-07 9.5151929e-07 -3.4068051e-07 -0.0065645277 0 16315400 -0.006564528 -0.006564528 8.3958342e-08 -3.4445952e-07 9.2921521e-07 -3.3288067e-07 -0.006564528 0 16315500 -0.0065645283 -0.0065645283 8.1908931e-08 -3.3645783e-07 9.0750587e-07 -3.2532125e-07 -0.0065645283 0 16315600 -0.0065645287 -0.0065645287 7.990191e-08 -3.2867452e-07 8.8637349e-07 -3.1799324e-07 -0.0065645287 0 16315700 -0.006564529 -0.006564529 7.7936672e-08 -3.2110279e-07 8.6580085e-07 -3.1088804e-07 -0.006564529 0 16315800 -0.0065645293 -0.0065645293 7.601259e-08 -3.1373604e-07 8.4577128e-07 -3.0399747e-07 -0.0065645293 0 16315900 -0.0065645296 -0.0065645296 7.4129023e-08 -3.0656794e-07 8.2626866e-07 -2.9731365e-07 -0.0065645296 0 16316000 -0.0065645299 -0.0065645299 7.2285332e-08 -2.9959233e-07 8.0727738e-07 -2.9082905e-07 -0.0065645299 0 16316100 -0.0065645302 -0.0065645302 7.0480835e-08 -2.9280332e-07 7.8878232e-07 -2.8453649e-07 -0.0065645302 0 16316200 -0.0065645305 -0.0065645305 6.8714879e-08 -2.8619517e-07 7.7076886e-07 -2.7842905e-07 -0.0065645305 0 16316300 -0.0065645308 -0.0065645308 6.6986783e-08 -2.7976234e-07 7.5322283e-07 -2.7250014e-07 -0.0065645308 0 16316400 -0.0065645311 -0.0065645311 6.529586e-08 -2.7349951e-07 7.3613051e-07 -2.6674342e-07 -0.0065645311 0 16316500 -0.0065645314 -0.0065645314 6.3641427e-08 -2.6740153e-07 7.1947864e-07 -2.6115283e-07 -0.0065645314 0 16316600 -0.0065645316 -0.0065645316 6.2022796e-08 -2.614634e-07 7.0325434e-07 -2.5572256e-07 -0.0065645316 0 16316700 -0.0065645319 -0.0065645319 6.0439297e-08 -2.5568029e-07 6.8744519e-07 -2.5044701e-07 -0.0065645319 0 16316800 -0.0065645322 -0.0065645322 5.8890238e-08 -2.5004756e-07 6.7203911e-07 -2.4532084e-07 -0.0065645322 0 16316900 -0.0065645324 -0.0065645324 5.7374934e-08 -2.4456071e-07 6.5702443e-07 -2.4033892e-07 -0.0065645324 0 16317000 -0.0065645327 -0.0065645327 5.5892704e-08 -2.3921539e-07 6.4238984e-07 -2.3549634e-07 -0.0065645327 0 16317100 -0.0065645329 -0.0065645329 5.4442892e-08 -2.3400739e-07 6.2812438e-07 -2.3078832e-07 -0.0065645329 0 16317200 -0.0065645332 -0.0065645332 5.3024819e-08 -2.2893262e-07 6.1421745e-07 -2.2621037e-07 -0.0065645332 0 16317300 -0.0065645334 -0.0065645334 5.163782e-08 -2.2398718e-07 6.0065874e-07 -2.2175811e-07 -0.0065645334 0 16317400 -0.0065645337 -0.0065645337 5.0281259e-08 -2.1916722e-07 5.8743832e-07 -2.1742732e-07 -0.0065645337 0 16317500 -0.0065645339 -0.0065645339 4.8954478e-08 -2.144691e-07 5.7454654e-07 -2.1321401e-07 -0.0065645339 0 16317600 -0.0065645342 -0.0065645342 4.7656835e-08 -2.0988923e-07 5.6197403e-07 -2.0911429e-07 -0.0065645342 0 16317700 -0.0065645344 -0.0065645344 4.6387704e-08 -2.0542418e-07 5.4971174e-07 -2.0512445e-07 -0.0065645344 0 16317800 -0.0065645346 -0.0065645346 4.5146461e-08 -2.010706e-07 5.3775089e-07 -2.0124091e-07 -0.0065645346 0 16317900 -0.0065645348 -0.0065645348 4.3932505e-08 -1.9682527e-07 5.2608298e-07 -1.974602e-07 -0.0065645348 0 16318000 -0.0065645351 -0.0065645351 4.2745218e-08 -1.9268507e-07 5.1469976e-07 -1.9377903e-07 -0.0065645351 0 16318100 -0.0065645353 -0.0065645353 4.158401e-08 -1.8864697e-07 5.0359322e-07 -1.9019422e-07 -0.0065645353 0 16318200 -0.0065645355 -0.0065645355 4.04483e-08 -1.8470805e-07 4.9275564e-07 -1.8670269e-07 -0.0065645355 0 16318300 -0.0065645357 -0.0065645357 3.9337526e-08 -1.8086545e-07 4.8217951e-07 -1.8330147e-07 -0.0065645357 0 16318400 -0.0065645359 -0.0065645359 3.8251105e-08 -1.7711647e-07 4.7185753e-07 -1.7998774e-07 -0.0065645359 0 16318500 -0.0065645361 -0.0065645361 3.7188494e-08 -1.7345842e-07 4.6178265e-07 -1.7675875e-07 -0.0065645361 0 16318600 -0.0065645364 -0.0065645364 3.6149149e-08 -1.6988874e-07 4.5194803e-07 -1.7361185e-07 -0.0065645364 0 16318700 -0.0065645366 -0.0065645366 3.513254e-08 -1.6640493e-07 4.4234706e-07 -1.7054451e-07 -0.0065645366 0 16318800 -0.0065645368 -0.0065645368 3.4138145e-08 -1.6300457e-07 4.3297327e-07 -1.6755426e-07 -0.0065645368 0 16318875 -0.0065645369 -0.0065645369 3.3406611e-08 -1.6050768e-07 4.2608826e-07 -1.6536075e-07 -0.0065645369 0 Loop time of 43.7597 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656444239697 -0.00656453691205 -0.00656453691406 Force two-norm initial, final = 2.84633e-05 1.41744e-06 Force max component initial, final = 2.74537e-05 2.47416e-07 Final line search alpha, max atom move = 1 2.47416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0528 | 1.0528 | 1.0528 | 0.0 | 2.41 Output | 0.023814 | 0.023814 | 0.023814 | 0.0 | 0.05 Modify | 0.031146 | 0.031146 | 0.031146 | 0.0 | 0.07 Other | | 3.362 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16318875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16318875 -0.0065608312 -0.0065608312 0.0049053324 -0.00029955109 -0.0006636521 0.0156792 -0.0065608312 0 16318900 -0.0065608434 -0.0065608434 0.00013442892 -0.00064776507 -0.00065775016 0.001708802 -0.0065608434 0 16319000 -0.0065608527 -0.0065608527 3.063712e-07 -2.5692548e-06 8.4125108e-06 -4.9241424e-06 -0.0065608527 0 16319100 -0.0065608614 -0.0065608614 3.2381369e-07 -2.0335459e-06 8.4259557e-06 -5.4209688e-06 -0.0065608614 0 16319200 -0.0065608695 -0.0065608695 3.4063149e-07 -1.9628414e-06 8.179449e-06 -5.1947132e-06 -0.0065608695 0 16319300 -0.0065608772 -0.0065608772 3.5529244e-07 -1.8956583e-06 7.9414309e-06 -4.9798953e-06 -0.0065608772 0 16319400 -0.0065608846 -0.0065608846 3.6797721e-07 -1.8313501e-06 7.7114475e-06 -4.7761658e-06 -0.0065608846 0 16319500 -0.0065608915 -0.0065608915 3.7885343e-07 -1.7697699e-06 7.4891987e-06 -4.5828686e-06 -0.0065608915 0 16319600 -0.006560898 -0.006560898 3.8807588e-07 -1.7107801e-06 7.2743975e-06 -4.3993897e-06 -0.006560898 0 16319700 -0.0065609043 -0.0065609043 3.9578739e-07 -1.6542514e-06 7.0667686e-06 -4.225155e-06 -0.0065609043 0 16319800 -0.0065609102 -0.0065609102 4.0211971e-07 -1.6000617e-06 6.8660477e-06 -4.0596268e-06 -0.0065609102 0 16319900 -0.0065609158 -0.0065609158 4.0719442e-07 -1.548096e-06 6.6719813e-06 -3.9023021e-06 -0.0065609158 0 16320000 -0.0065609211 -0.0065609211 4.1112364e-07 -1.4982455e-06 6.484326e-06 -3.7527096e-06 -0.0065609211 0 16320100 -0.0065609262 -0.0065609262 4.1401075e-07 -1.450408e-06 6.3028481e-06 -3.6104078e-06 -0.0065609262 0 16320200 -0.006560931 -0.006560931 4.1595107e-07 -1.4044866e-06 6.1273232e-06 -3.4749833e-06 -0.006560931 0 16320300 -0.0065609356 -0.0065609356 4.1703242e-07 -1.3603901e-06 5.9575357e-06 -3.3460484e-06 -0.0065609356 0 16320400 -0.0065609399 -0.0065609399 4.1733572e-07 -1.318032e-06 5.7932787e-06 -3.2232395e-06 -0.0065609399 0 16320500 -0.0065609441 -0.0065609441 4.1693552e-07 -1.2773308e-06 5.6343532e-06 -3.1062158e-06 -0.0065609441 0 16320600 -0.006560948 -0.006560948 4.1590043e-07 -1.2382093e-06 5.4805681e-06 -2.9946575e-06 -0.006560948 0 16320700 -0.0065609518 -0.0065609518 4.1429362e-07 -1.2005945e-06 5.3317397e-06 -2.8882643e-06 -0.0065609518 0 16320800 -0.0065609554 -0.0065609554 4.1217319e-07 -1.1644173e-06 5.1876913e-06 -2.7867545e-06 -0.0065609554 0 16320900 -0.0065609589 -0.0065609589 4.0959258e-07 -1.1296123e-06 5.0482534e-06 -2.6898634e-06 -0.0065609589 0 16321000 -0.0065609621 -0.0065609621 4.0660091e-07 -1.0961174e-06 4.9132626e-06 -2.5973425e-06 -0.0065609621 0 16321100 -0.0065609653 -0.0065609653 4.0324331e-07 -1.0638739e-06 4.782562e-06 -2.5089582e-06 -0.0065609653 0 16321200 -0.0065609683 -0.0065609683 3.9956123e-07 -1.0328262e-06 4.6560007e-06 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-4.1541684e-07 -0.0065610455 0 16328500 -0.0065610459 -0.0065610459 1.1619473e-07 -1.956375e-07 9.5235264e-07 -4.0813094e-07 -0.0065610459 0 16328600 -0.0065610462 -0.0065610462 1.1431525e-07 -1.9226576e-07 9.3623655e-07 -4.0102503e-07 -0.0065610462 0 16328700 -0.0065610466 -0.0065610466 1.1247541e-07 -1.889741e-07 9.2049384e-07 -3.9409352e-07 -0.0065610466 0 16328800 -0.006561047 -0.006561047 1.1067428e-07 -1.8576017e-07 9.0511405e-07 -3.8733103e-07 -0.006561047 0 16328875 -0.0065610472 -0.0065610472 1.0934832e-07 -1.8339938e-07 8.9381126e-07 -3.8236693e-07 -0.0065610472 0 Loop time of 43.7068 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656083117642 -0.00656104722447 -0.00656104722796 Force two-norm initial, final = 4.25908e-05 1.8684e-06 Force max component initial, final = 4.13968e-05 4.27628e-07 Final line search alpha, max atom move = 1 4.27628e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.719 | 39.719 | 39.719 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97483 | 0.97483 | 0.97483 | 0.0 | 2.23 Output | 0.0034583 | 0.0034583 | 0.0034583 | 0.0 | 0.01 Modify | 0.071934 | 0.071934 | 0.071934 | 0.0 | 0.16 Other | | 2.938 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16328875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16328875 -0.0065565113 -0.0065565113 0.0060363296 -0.0012756375 -0.00011679824 0.019501425 -0.0065565113 0 16328900 -0.0065565305 -0.0065565305 0.0001666099 -0.00098242149 -0.00063732376 0.0021195749 -0.0065565305 0 16329000 -0.0065565454 -0.0065565454 5.0878026e-07 -1.5559786e-06 1.1540599e-05 -8.4582794e-06 -0.0065565454 0 16329100 -0.0065565593 -0.0065565593 5.3424589e-07 -4.9575468e-07 1.1061148e-05 -8.9626555e-06 -0.0065565593 0 16329200 -0.0065565725 -0.0065565725 5.5900371e-07 -4.6500534e-07 1.0728061e-05 -8.5860442e-06 -0.0065565725 0 16329300 -0.0065565849 -0.0065565849 5.8034889e-07 -4.38013e-07 1.040818e-05 -8.2291207e-06 -0.0065565849 0 16329400 -0.0065565967 -0.0065565967 5.9858057e-07 -4.1279858e-07 1.0099645e-05 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-8.8246973e-07 -0.0065568634 0 16337600 -0.0065568643 -0.0065568643 2.1292598e-07 -1.7891085e-08 1.5239819e-06 -8.6731289e-07 -0.0065568643 0 16337700 -0.0065568652 -0.0065568652 2.0959612e-07 -1.7487145e-08 1.4988183e-06 -8.5254284e-07 -0.0065568652 0 16337800 -0.006556866 -0.006556866 2.063402e-07 -1.7095633e-08 1.4742632e-06 -8.3814695e-07 -0.006556866 0 16337900 -0.0065568669 -0.0065568669 2.031565e-07 -1.6716011e-08 1.4502985e-06 -8.2411301e-07 -0.0065568669 0 16338000 -0.0065568677 -0.0065568677 2.0004327e-07 -1.6347842e-08 1.426907e-06 -8.1042931e-07 -0.0065568677 0 16338100 -0.0065568685 -0.0065568685 1.9699883e-07 -1.5990627e-08 1.4040717e-06 -7.9708462e-07 -0.0065568685 0 16338200 -0.0065568693 -0.0065568693 1.9402154e-07 -1.5643936e-08 1.3817766e-06 -7.840681e-07 -0.0065568693 0 16338300 -0.0065568701 -0.0065568701 1.9110974e-07 -1.5307355e-08 1.3600059e-06 -7.7136936e-07 -0.0065568701 0 16338400 -0.0065568709 -0.0065568709 1.8826186e-07 -1.4980498e-08 1.3387445e-06 -7.5897837e-07 -0.0065568709 0 16338500 -0.0065568717 -0.0065568717 1.8547634e-07 -1.466299e-08 1.3179775e-06 -7.4688552e-07 -0.0065568717 0 16338600 -0.0065568724 -0.0065568724 1.8275165e-07 -1.4354448e-08 1.2976909e-06 -7.3508151e-07 -0.0065568724 0 16338700 -0.0065568732 -0.0065568732 1.8008629e-07 -1.4054546e-08 1.2778708e-06 -7.2355742e-07 -0.0065568732 0 16338800 -0.0065568739 -0.0065568739 1.7747881e-07 -1.3762959e-08 1.258504e-06 -7.1230467e-07 -0.0065568739 0 16338875 -0.0065568745 -0.0065568745 1.7556031e-07 -1.3549553e-08 1.2442686e-06 -7.0403817e-07 -0.0065568745 0 Loop time of 43.7018 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655651125231 -0.00655687445838 -0.0065568744656 Force two-norm initial, final = 5.31069e-05 2.68715e-06 Force max component initial, final = 5.15043e-05 6.88795e-07 Final line search alpha, max atom move = 1 6.88795e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.031 | 39.031 | 39.031 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1834 | 1.1834 | 1.1834 | 0.0 | 2.71 Output | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.05 Modify | 0.051702 | 0.051702 | 0.051702 | 0.0 | 0.12 Other | | 3.412 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16338875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16338875 -0.0065519562 -0.0065519562 0.0066109654 -0.0020023922 0.00028608895 0.021549199 -0.0065519562 0 16338900 -0.0065519799 -0.0065519799 0.00018396494 -0.0011877274 -0.00059285891 0.0023324811 -0.0065519799 0 16339000 -0.0065519987 -0.0065519987 8.615197e-07 8.5614779e-07 1.3180789e-05 -1.1452377e-05 -0.0065519987 0 16339100 -0.0065520162 -0.0065520162 8.8369919e-07 2.18446e-06 1.2362709e-05 -1.1896072e-05 -0.0065520162 0 16339200 -0.0065520328 -0.0065520328 9.054973e-07 2.1336712e-06 1.1983367e-05 -1.1400546e-05 -0.0065520328 0 16339300 -0.0065520485 -0.0065520485 9.2336343e-07 2.0812733e-06 1.1620131e-05 -1.0931314e-05 -0.0065520485 0 16339400 -0.0065520634 -0.0065520634 9.37667e-07 2.0299929e-06 1.1270197e-05 -1.0487189e-05 -0.0065520634 0 16339500 -0.0065520775 -0.0065520775 9.4874935e-07 1.9798444e-06 1.0933009e-05 -1.0066605e-05 -0.0065520775 0 16339600 -0.0065520909 -0.0065520909 9.5692297e-07 1.9308318e-06 1.0608046e-05 -9.6681094e-06 -0.0065520909 0 16339700 -0.0065521036 -0.0065521036 9.6247395e-07 1.8829553e-06 1.0294811e-05 -9.2903445e-06 -0.0065521036 0 16339800 -0.0065521158 -0.0065521158 9.6566405e-07 1.8362117e-06 9.9928273e-06 -8.9320469e-06 -0.0065521158 0 16339900 -0.0065521273 -0.0065521273 9.6673277e-07 1.7905953e-06 9.7016416e-06 -8.5920386e-06 -0.0065521273 0 16340000 -0.0065521383 -0.0065521383 9.658991e-07 1.7460977e-06 9.4208201e-06 -8.2692205e-06 -0.0065521383 0 16340100 -0.0065521488 -0.0065521488 9.6336327e-07 1.7027084e-06 9.1499487e-06 -7.9625673e-06 -0.0065521488 0 16340200 -0.0065521588 -0.0065521588 9.5930823e-07 1.6604151e-06 8.8886315e-06 -7.6711219e-06 -0.0065521588 0 16340300 -0.0065521683 -0.0065521683 9.5390111e-07 1.6192036e-06 8.6364902e-06 -7.3939904e-06 -0.0065521683 0 16340400 -0.0065521774 -0.0065521774 9.4729449e-07 1.5790586e-06 8.3931627e-06 -7.1303378e-06 -0.0065521774 0 16340500 -0.0065521861 -0.0065521861 9.3962758e-07 1.5399634e-06 8.158303e-06 -6.8793837e-06 -0.0065521861 0 16340600 -0.0065521945 -0.0065521945 9.3102737e-07 1.5019004e-06 7.93158e-06 -6.6403983e-06 -0.0065521945 0 16340700 -0.0065522025 -0.0065522025 9.2160959e-07 1.4648511e-06 7.7126769e-06 -6.4126992e-06 -0.0065522025 0 16340800 -0.0065522101 -0.0065522101 9.1147964e-07 1.4287962e-06 7.5012905e-06 -6.1956478e-06 -0.0065522101 0 16340900 -0.0065522175 -0.0065522175 9.0073346e-07 1.3937161e-06 7.2971303e-06 -5.9886461e-06 -0.0065522175 0 16341000 -0.0065522245 -0.0065522245 8.8945829e-07 1.3595906e-06 7.0999185e-06 -5.7911342e-06 -0.0065522245 0 16341100 -0.0065522313 -0.0065522313 8.7773342e-07 1.326399e-06 6.9093889e-06 -5.6025877e-06 -0.0065522313 0 16341200 -0.0065522378 -0.0065522378 8.656308e-07 1.2941206e-06 6.7252865e-06 -5.4225147e-06 -0.0065522378 0 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-0.006552291 7.3551416e-07 1.0169734e-06 5.188697e-06 -3.9991279e-06 -0.006552291 0 16342300 -0.0065522954 -0.0065522954 7.2243534e-07 9.9337201e-07 5.0611956e-06 -3.8872616e-06 -0.0065522954 0 16342400 -0.0065522997 -0.0065522997 7.0945098e-07 9.7043965e-07 4.9377701e-06 -3.7798568e-06 -0.0065522997 0 16342500 -0.0065523038 -0.0065523038 6.9657877e-07 9.4815764e-07 4.8182721e-06 -3.6766935e-06 -0.0065523038 0 16342600 -0.0065523078 -0.0065523078 6.8383431e-07 9.2650765e-07 4.7025594e-06 -3.5775641e-06 -0.0065523078 0 16342700 -0.0065523117 -0.0065523117 6.7123124e-07 9.0547169e-07 4.5904951e-06 -3.4822731e-06 -0.0065523117 0 16342800 -0.0065523155 -0.0065523155 6.5878149e-07 8.850322e-07 4.4819481e-06 -3.3906359e-06 -0.0065523155 0 16342900 -0.0065523191 -0.0065523191 6.4649536e-07 8.6517198e-07 4.3767923e-06 -3.3024782e-06 -0.0065523191 0 16343000 -0.0065523227 -0.0065523227 6.343817e-07 8.4587422e-07 4.2749063e-06 -3.2176354e-06 -0.0065523227 0 16343100 -0.0065523261 -0.0065523261 6.2244807e-07 8.271225e-07 4.1761738e-06 -3.1359521e-06 -0.0065523261 0 16343200 -0.0065523295 -0.0065523295 6.1070079e-07 8.0890084e-07 4.080483e-06 -3.0572814e-06 -0.0065523295 0 16343300 -0.0065523328 -0.0065523328 5.9914512e-07 7.9119359e-07 3.9877261e-06 -2.9814844e-06 -0.0065523328 0 16343400 -0.006552336 -0.006552336 5.8778534e-07 7.7398554e-07 3.8977999e-06 -2.9084295e-06 -0.006552336 0 16343500 -0.0065523391 -0.0065523391 5.7662482e-07 7.5726186e-07 3.810605e-06 -2.8379924e-06 -0.0065523391 0 16343600 -0.0065523421 -0.0065523421 5.6566613e-07 7.4100809e-07 3.7260457e-06 -2.7700555e-06 -0.0065523421 0 16343700 -0.0065523451 -0.0065523451 5.5491111e-07 7.2521021e-07 3.6440302e-06 -2.7045071e-06 -0.0065523451 0 16343800 -0.0065523479 -0.0065523479 5.4436097e-07 7.0985451e-07 3.5644701e-06 -2.6412417e-06 -0.0065523479 0 16343900 -0.0065523508 -0.0065523508 5.340163e-07 6.9492771e-07 3.4872802e-06 -2.580159e-06 -0.0065523508 0 16344000 -0.0065523535 -0.0065523535 5.2387717e-07 6.8041687e-07 3.4123789e-06 -2.5211643e-06 -0.0065523535 0 16344100 -0.0065523562 -0.0065523562 5.1394321e-07 6.6630944e-07 3.3396874e-06 -2.4641673e-06 -0.0065523562 0 16344200 -0.0065523588 -0.0065523588 5.0421357e-07 6.525932e-07 3.26913e-06 -2.4090825e-06 -0.0065523588 0 16344300 -0.0065523614 -0.0065523614 4.9468707e-07 6.3925631e-07 3.2006338e-06 -2.3558289e-06 -0.0065523614 0 16344400 -0.0065523639 -0.0065523639 4.8536217e-07 6.2628725e-07 3.1341286e-06 -2.3043294e-06 -0.0065523639 0 16344500 -0.0065523664 -0.0065523664 4.7623707e-07 6.1367484e-07 3.069547e-06 -2.2545106e-06 -0.0065523664 0 16344600 -0.0065523688 -0.0065523688 4.6730967e-07 6.0140827e-07 3.0068238e-06 -2.2063031e-06 -0.0065523688 0 16344700 -0.0065523711 -0.0065523711 4.5857767e-07 5.8947699e-07 2.9458966e-06 -2.1596406e-06 -0.0065523711 0 16344800 -0.0065523734 -0.0065523734 4.5003856e-07 5.778708e-07 2.886705e-06 -2.1144602e-06 -0.0065523734 0 16344900 -0.0065523757 -0.0065523757 4.4168966e-07 5.6657982e-07 2.8291911e-06 -2.0707019e-06 -0.0065523757 0 16345000 -0.0065523779 -0.0065523779 4.3352815e-07 5.5559443e-07 2.7732988e-06 -2.0283088e-06 -0.0065523779 0 16345100 -0.0065523801 -0.0065523801 4.2555108e-07 5.4490535e-07 2.7189744e-06 -1.9872265e-06 -0.0065523801 0 16345200 -0.0065523822 -0.0065523822 4.1775539e-07 5.3450354e-07 2.6661659e-06 -1.9474033e-06 -0.0065523822 0 16345300 -0.0065523843 -0.0065523843 4.1013795e-07 5.2438027e-07 2.6148234e-06 -1.9087899e-06 -0.0065523843 0 16345400 -0.0065523863 -0.0065523863 4.0269554e-07 5.1452708e-07 2.5648988e-06 -1.8713392e-06 -0.0065523863 0 16345500 -0.0065523883 -0.0065523883 3.9542489e-07 5.0493574e-07 2.5163455e-06 -1.8350066e-06 -0.0065523883 0 16345600 -0.0065523903 -0.0065523903 3.8832269e-07 4.955983e-07 2.4691189e-06 -1.7997491e-06 -0.0065523903 0 16345700 -0.0065523922 -0.0065523922 3.8138562e-07 4.8650707e-07 2.4231758e-06 -1.765526e-06 -0.0065523922 0 16345800 -0.0065523941 -0.0065523941 3.746103e-07 4.7765458e-07 2.3784747e-06 -1.7322984e-06 -0.0065523941 0 16345900 -0.006552396 -0.006552396 3.6799337e-07 4.6903359e-07 2.3349755e-06 -1.700029e-06 -0.006552396 0 16346000 -0.0065523979 -0.0065523979 3.6153148e-07 4.6063713e-07 2.2926395e-06 -1.6686822e-06 -0.0065523979 0 16346100 -0.0065523997 -0.0065523997 3.5522125e-07 4.5245837e-07 2.2514296e-06 -1.6382242e-06 -0.0065523997 0 16346200 -0.0065524014 -0.0065524014 3.4905936e-07 4.4449079e-07 2.2113096e-06 -1.6086224e-06 -0.0065524014 0 16346300 -0.0065524032 -0.0065524032 3.4304245e-07 4.3672799e-07 2.1722451e-06 -1.5798457e-06 -0.0065524032 0 16346400 -0.0065524049 -0.0065524049 3.3716726e-07 4.2916385e-07 2.1342025e-06 -1.5518645e-06 -0.0065524049 0 16346500 -0.0065524066 -0.0065524066 3.3143049e-07 4.2179238e-07 2.0971495e-06 -1.5246504e-06 -0.0065524066 0 16346600 -0.0065524083 -0.0065524083 3.2582895e-07 4.1460783e-07 2.0610552e-06 -1.4981761e-06 -0.0065524083 0 16346700 -0.0065524099 -0.0065524099 3.2035942e-07 4.076046e-07 2.0258893e-06 -1.4724156e-06 -0.0065524099 0 16346800 -0.0065524115 -0.0065524115 3.1501878e-07 4.0077728e-07 1.991623e-06 -1.4473439e-06 -0.0065524115 0 16346900 -0.0065524131 -0.0065524131 3.0980391e-07 3.9412063e-07 1.9582282e-06 -1.4229371e-06 -0.0065524131 0 16347000 -0.0065524146 -0.0065524146 3.0471174e-07 3.8762955e-07 1.925678e-06 -1.3991724e-06 -0.0065524146 0 16347100 -0.0065524162 -0.0065524162 2.9973931e-07 3.8129919e-07 1.8939463e-06 -1.3760276e-06 -0.0065524162 0 16347200 -0.0065524177 -0.0065524177 2.9488364e-07 3.7512475e-07 1.863008e-06 -1.3534818e-06 -0.0065524177 0 16347300 -0.0065524192 -0.0065524192 2.9014183e-07 3.6910163e-07 1.8328387e-06 -1.3315148e-06 -0.0065524192 0 16347400 -0.0065524207 -0.0065524207 2.8551105e-07 3.632254e-07 1.8034149e-06 -1.3101072e-06 -0.0065524207 0 16347500 -0.0065524221 -0.0065524221 2.809885e-07 3.5749171e-07 1.7747141e-06 -1.2892403e-06 -0.0065524221 0 16347600 -0.0065524235 -0.0065524235 2.7657146e-07 3.5189643e-07 1.7467143e-06 -1.2688963e-06 -0.0065524235 0 16347700 -0.0065524249 -0.0065524249 2.7225725e-07 3.4643548e-07 1.7193943e-06 -1.2490581e-06 -0.0065524249 0 16347800 -0.0065524263 -0.0065524263 2.6804324e-07 3.4110495e-07 1.6927339e-06 -1.2297091e-06 -0.0065524263 0 16347900 -0.0065524277 -0.0065524277 2.6392688e-07 3.3590106e-07 1.6667131e-06 -1.2108336e-06 -0.0065524277 0 16348000 -0.0065524291 -0.0065524291 2.5990567e-07 3.3082013e-07 1.6413131e-06 -1.1924162e-06 -0.0065524291 0 16348100 -0.0065524304 -0.0065524304 2.5597713e-07 3.2585861e-07 1.6165153e-06 -1.1744425e-06 -0.0065524304 0 16348200 -0.0065524317 -0.0065524317 2.521389e-07 3.2101306e-07 1.5923019e-06 -1.1568983e-06 -0.0065524317 0 16348300 -0.006552433 -0.006552433 2.4838863e-07 3.1628016e-07 1.5686558e-06 -1.13977e-06 -0.006552433 0 16348400 -0.0065524343 -0.0065524343 2.4472404e-07 3.1165667e-07 1.5455602e-06 -1.1230448e-06 -0.0065524343 0 16348500 -0.0065524355 -0.0065524355 2.411429e-07 3.0713946e-07 1.5229992e-06 -1.10671e-06 -0.0065524355 0 16348600 -0.0065524368 -0.0065524368 2.3764304e-07 3.0272552e-07 1.5009572e-06 -1.0907536e-06 -0.0065524368 0 16348700 -0.006552438 -0.006552438 2.3422234e-07 2.9841191e-07 1.479419e-06 -1.0751639e-06 -0.006552438 0 16348800 -0.0065524392 -0.0065524392 2.3087874e-07 2.9419581e-07 1.4583703e-06 -1.0599299e-06 -0.0065524392 0 16348875 -0.0065524401 -0.0065524401 2.2842042e-07 2.9109605e-07 1.4428965e-06 -1.0487313e-06 -0.0065524401 0 Loop time of 46.3316 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655195616674 -0.00655244010375 -0.00655244011569 Force two-norm initial, final = 5.88821e-05 3.45474e-06 Force max component initial, final = 5.69348e-05 8.82175e-07 Final line search alpha, max atom move = 1 8.82175e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99569 | 0.99569 | 0.99569 | 0.0 | 2.15 Output | 0.024016 | 0.024016 | 0.024016 | 0.0 | 0.05 Modify | 0.027506 | 0.027506 | 0.027506 | 0.0 | 0.06 Other | | 3.23 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16348875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16348875 -0.006547538 -0.006547538 0.0066746336 -0.0024294173 0.00053675854 0.02191656 -0.006547538 0 16348900 -0.0065475628 -0.0065475628 0.00018730113 -0.0012662126 -0.00053407231 0.0023621883 -0.0065475628 0 16349000 -0.0065475828 -0.0065475828 1.2926868e-06 3.6408592e-06 1.3392203e-05 -1.3155002e-05 -0.0065475828 0 16349100 -0.0065476014 -0.0065476014 1.3012293e-06 5.0252247e-06 1.2401457e-05 -1.3522994e-05 -0.0065476014 0 16349200 -0.0065476191 -0.0065476191 1.3101168e-06 4.8836935e-06 1.201873e-05 -1.2972074e-05 -0.0065476191 0 16349300 -0.0065476359 -0.0065476359 1.3154383e-06 4.7437965e-06 1.1652863e-05 -1.2450345e-05 -0.0065476359 0 16349400 -0.0065476518 -0.0065476518 1.3175613e-06 4.6084985e-06 1.1300589e-05 -1.1956404e-05 -0.0065476518 0 16349500 -0.0065476669 -0.0065476669 1.3168241e-06 4.4776558e-06 1.0961334e-05 -1.1488518e-05 -0.0065476669 0 16349600 -0.0065476813 -0.0065476813 1.3135354e-06 4.351121e-06 1.0634556e-05 -1.1045071e-05 -0.0065476813 0 16349700 -0.006547695 -0.006547695 1.3079763e-06 4.228751e-06 1.0319738e-05 -1.062456e-05 -0.006547695 0 16349800 -0.0065477081 -0.0065477081 1.300403e-06 4.1104066e-06 1.0016389e-05 -1.0225586e-05 -0.0065477081 0 16349900 -0.0065477206 -0.0065477206 1.2910485e-06 3.995953e-06 9.7240374e-06 -9.8468447e-06 -0.0065477206 0 16350000 -0.0065477325 -0.0065477325 1.2801254e-06 3.885259e-06 9.442236e-06 -9.4871188e-06 -0.0065477325 0 16350100 -0.0065477439 -0.0065477439 1.2678265e-06 3.7781979e-06 9.170556e-06 -9.1452744e-06 -0.0065477439 0 16350200 -0.0065477548 -0.0065477548 1.2543274e-06 3.6746464e-06 8.9085887e-06 -8.8202529e-06 -0.0065477548 0 16350300 -0.0065477652 -0.0065477652 1.2397875e-06 3.5744855e-06 8.6559433e-06 -8.5110662e-06 -0.0065477652 0 16350400 -0.0065477751 -0.0065477751 1.2243515e-06 3.4775997e-06 8.4122465e-06 -8.2167918e-06 -0.0065477751 0 16350500 -0.0065477847 -0.0065477847 1.2081504e-06 3.3838771e-06 8.1771414e-06 -7.9365673e-06 -0.0065477847 0 16350600 -0.0065477939 -0.0065477939 1.1913033e-06 3.2932097e-06 7.9502871e-06 -7.6695869e-06 -0.0065477939 0 16350700 -0.0065478027 -0.0065478027 1.1739176e-06 3.2054927e-06 7.7313572e-06 -7.4150971e-06 -0.0065478027 0 16350800 -0.0065478111 -0.0065478111 1.1560906e-06 3.1206249e-06 7.5200399e-06 -7.1723929e-06 -0.0065478111 0 16350900 -0.0065478193 -0.0065478193 1.1379102e-06 3.0385084e-06 7.3160366e-06 -6.9408143e-06 -0.0065478193 0 16351000 -0.0065478271 -0.0065478271 1.1194556e-06 2.9590487e-06 7.1190619e-06 -6.7197437e-06 -0.0065478271 0 16351100 -0.0065478346 -0.0065478346 1.1007981e-06 2.8821541e-06 6.9288422e-06 -6.508602e-06 -0.0065478346 0 16351200 -0.0065478419 -0.0065478419 1.0820018e-06 2.8077363e-06 6.7451161e-06 -6.3068471e-06 -0.0065478419 0 16351300 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7.4776099e-07 1.7665326e-06 4.2095523e-06 -3.7328019e-06 -0.0065479437 0 16353200 -0.0065479477 -0.0065479477 7.327018e-07 1.7270978e-06 4.1146891e-06 -3.6436815e-06 -0.0065479477 0 16353300 -0.0065479516 -0.0065479516 7.1794702e-07 1.6888515e-06 4.022757e-06 -3.5577674e-06 -0.0065479516 0 16353400 -0.0065479554 -0.0065479554 7.0349679e-07 1.6517533e-06 3.9336513e-06 -3.4749142e-06 -0.0065479554 0 16353500 -0.0065479592 -0.0065479592 6.8935048e-07 1.6157642e-06 3.8472715e-06 -3.3949842e-06 -0.0065479592 0 16353600 -0.0065479628 -0.0065479628 6.7550685e-07 1.5808467e-06 3.763521e-06 -3.3178472e-06 -0.0065479628 0 16353700 -0.0065479664 -0.0065479664 6.6196403e-07 1.5469647e-06 3.6823068e-06 -3.2433795e-06 -0.0065479664 0 16353800 -0.0065479699 -0.0065479699 6.4871966e-07 1.5140832e-06 3.6035399e-06 -3.1714642e-06 -0.0065479699 0 16353900 -0.0065479733 -0.0065479733 6.3577091e-07 1.4821686e-06 3.5271343e-06 -3.1019902e-06 -0.0065479733 0 16354000 -0.0065479767 -0.0065479767 6.2311453e-07 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-0.006548084 -0.006548084 2.7724012e-07 6.5708361e-07 1.5635248e-06 -1.3888881e-06 -0.006548084 0 16358700 -0.0065480856 -0.0065480856 2.7321951e-07 6.4809226e-07 1.5421918e-06 -1.3706255e-06 -0.0065480856 0 16358800 -0.0065480873 -0.0065480873 2.6929189e-07 6.3930368e-07 1.5213393e-06 -1.3527673e-06 -0.0065480873 0 16358875 -0.0065480885 -0.0065480885 2.6640567e-07 6.328418e-07 1.506007e-06 -1.3396318e-06 -0.0065480885 0 Loop time of 46.5498 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654753798522 -0.00654808849925 -0.00654808851559 Force two-norm initial, final = 6.00739e-05 4.04209e-06 Force max component initial, final = 5.79306e-05 1.00299e-06 Final line search alpha, max atom move = 1 1.00299e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.989 | 41.989 | 41.989 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2312 | 1.2312 | 1.2312 | 0.0 | 2.64 Output | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.10 Modify | 0.027356 | 0.027356 | 0.027356 | 0.0 | 0.06 Other | | 3.258 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16358875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16358875 -0.0065497581 -0.0065497581 -0.0023257867 -0.00041379652 0.0010943041 -0.0076578677 -0.0065497581 0 16358900 -0.0065497611 -0.0065497611 -6.5847601e-05 0.00015422333 0.00048394264 -0.00083570877 -0.0065497611 0 16359000 -0.0065497631 -0.0065497631 -8.3308365e-07 -1.2479395e-06 -1.4858807e-06 2.3456923e-07 -0.0065497631 0 16359100 -0.006549765 -0.006549765 -7.9958646e-07 -9.4976836e-07 -1.994554e-06 5.4556299e-07 -0.006549765 0 16359200 -0.0065497668 -0.0065497668 -7.6791842e-07 -9.1178457e-07 -1.9185917e-06 5.2662104e-07 -0.0065497668 0 16359300 -0.0065497685 -0.0065497685 -7.375769e-07 -8.761821e-07 -1.8440462e-06 5.0749758e-07 -0.0065497685 0 16359400 -0.0065497702 -0.0065497702 -7.0849862e-07 -8.4183502e-07 -1.7720308e-06 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-0.0065498355 9.6026281e-09 7.5985036e-08 1.7925089e-07 -2.2642804e-07 -0.0065498355 0 16368500 -0.0065498359 -0.0065498359 1.0716408e-08 7.730326e-08 1.820247e-07 -2.2717874e-07 -0.0065498359 0 16368600 -0.0065498363 -0.0065498363 1.1793332e-08 7.8569406e-08 1.8468615e-07 -2.2787556e-07 -0.0065498363 0 16368700 -0.0065498368 -0.0065498368 1.283458e-08 7.9785143e-08 1.8723891e-07 -2.2852031e-07 -0.0065498368 0 16368800 -0.0065498372 -0.0065498372 1.3841282e-08 8.0952115e-08 1.8968648e-07 -2.2911475e-07 -0.0065498372 0 16368875 -0.0065498375 -0.0065498375 1.4574311e-08 8.1796301e-08 1.9145521e-07 -2.2952857e-07 -0.0065498375 0 Loop time of 46.5573 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654975814924 -0.00654983750544 -0.0065498375097 Force two-norm initial, final = 2.09752e-05 2.0639e-06 Force max component initial, final = 2.02507e-05 4.70639e-07 Final line search alpha, max atom move = 1 4.70639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.815 | 41.815 | 41.815 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2649 | 1.2649 | 1.2649 | 0.0 | 2.72 Output | 0.0035186 | 0.0035186 | 0.0035186 | 0.0 | 0.01 Modify | 0.053363 | 0.053363 | 0.053363 | 0.0 | 0.11 Other | | 3.421 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16368875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16368875 -0.0065454345 -0.0065454345 0.0060949531 -0.0027745181 0.00097028915 0.020089088 -0.0065454345 0 16368900 -0.0065454546 -0.0065454546 0.00017190499 -0.0012677086 -0.00038413633 0.0021675599 -0.0065454546 0 16369000 -0.0065454674 -0.0065454674 1.5869174e-06 4.4304218e-06 9.8068341e-06 -9.4765036e-06 -0.0065454674 0 16369100 -0.0065454792 -0.0065454792 1.5717973e-06 5.9151373e-06 8.7199303e-06 -9.9196759e-06 -0.0065454792 0 16369200 -0.0065454904 -0.0065454904 1.558638e-06 5.7446944e-06 8.4554616e-06 -9.5242418e-06 -0.0065454904 0 16369300 -0.006545501 -0.006545501 1.5437304e-06 5.5766489e-06 8.2034987e-06 -9.1489563e-06 -0.006545501 0 16369400 -0.006545511 -0.006545511 1.5272894e-06 5.4143518e-06 7.9604953e-06 -8.7929788e-06 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1.7044028e-06 -1.5685228e-06 -0.0065457416 0 16375900 -0.0065457431 -0.0065457431 4.2667943e-07 1.1475271e-06 1.6736432e-06 -1.5411321e-06 -0.0065457431 0 16376000 -0.0065457445 -0.0065457445 4.1871307e-07 1.1269514e-06 1.643714e-06 -1.5145262e-06 -0.0065457445 0 16376100 -0.006545746 -0.006545746 4.1094641e-07 1.1069271e-06 1.6145886e-06 -1.4886764e-06 -0.006545746 0 16376200 -0.0065457474 -0.0065457474 4.0337425e-07 1.0874368e-06 1.5862415e-06 -1.4635555e-06 -0.0065457474 0 16376300 -0.0065457488 -0.0065457488 3.959915e-07 1.0684637e-06 1.558648e-06 -1.4391372e-06 -0.0065457488 0 16376400 -0.0065457501 -0.0065457501 3.8879318e-07 1.0499916e-06 1.5317842e-06 -1.4153963e-06 -0.0065457501 0 16376500 -0.0065457515 -0.0065457515 3.8177444e-07 1.0320047e-06 1.5056274e-06 -1.3923088e-06 -0.0065457515 0 16376600 -0.0065457529 -0.0065457529 3.7493051e-07 1.014488e-06 1.4801552e-06 -1.3698516e-06 -0.0065457529 0 16376700 -0.0065457542 -0.0065457542 3.6825675e-07 9.9742674e-07 1.4553463e-06 -1.3480028e-06 -0.0065457542 0 16376800 -0.0065457555 -0.0065457555 3.6174861e-07 9.808069e-07 1.4311799e-06 -1.326741e-06 -0.0065457555 0 16376900 -0.0065457568 -0.0065457568 3.5540167e-07 9.6461478e-07 1.4076362e-06 -1.306046e-06 -0.0065457568 0 16377000 -0.0065457581 -0.0065457581 3.492116e-07 9.4883721e-07 1.3846958e-06 -1.2858982e-06 -0.0065457581 0 16377100 -0.0065457593 -0.0065457593 3.4317418e-07 9.3346146e-07 1.3623402e-06 -1.2662791e-06 -0.0065457593 0 16377200 -0.0065457606 -0.0065457606 3.3728529e-07 9.1847521e-07 1.3405513e-06 -1.2471707e-06 -0.0065457606 0 16377300 -0.0065457618 -0.0065457618 3.3154092e-07 9.038666e-07 1.3193119e-06 -1.2285557e-06 -0.0065457618 0 16377400 -0.0065457631 -0.0065457631 3.2593717e-07 8.8962413e-07 1.298605e-06 -1.2104176e-06 -0.0065457631 0 16377500 -0.0065457643 -0.0065457643 3.2047022e-07 8.757367e-07 1.2784146e-06 -1.1927406e-06 -0.0065457643 0 16377600 -0.0065457655 -0.0065457655 3.1513635e-07 8.6219357e-07 1.2587248e-06 -1.1755094e-06 -0.0065457655 0 16377700 -0.0065457666 -0.0065457666 3.0993196e-07 8.4898439e-07 1.2395208e-06 -1.1587093e-06 -0.0065457666 0 16377800 -0.0065457678 -0.0065457678 3.0485353e-07 8.3609912e-07 1.2207876e-06 -1.1423262e-06 -0.0065457678 0 16377900 -0.006545769 -0.006545769 2.9989762e-07 8.2352808e-07 1.2025114e-06 -1.1263466e-06 -0.006545769 0 16378000 -0.0065457701 -0.0065457701 2.9506091e-07 8.1126191e-07 1.1846783e-06 -1.1107575e-06 -0.0065457701 0 16378100 -0.0065457713 -0.0065457713 2.9034013e-07 7.9929152e-07 1.1672752e-06 -1.0955464e-06 -0.0065457713 0 16378200 -0.0065457724 -0.0065457724 2.8573215e-07 7.8760819e-07 1.1502894e-06 -1.0807011e-06 -0.0065457724 0 16378300 -0.0065457735 -0.0065457735 2.8123389e-07 7.7620343e-07 1.1337084e-06 -1.0662102e-06 -0.0065457735 0 16378400 -0.0065457746 -0.0065457746 2.7684236e-07 7.6506906e-07 1.1175204e-06 -1.0520624e-06 -0.0065457746 0 16378500 -0.0065457757 -0.0065457757 2.7255466e-07 7.5419716e-07 1.1017138e-06 -1.0382469e-06 -0.0065457757 0 16378600 -0.0065457768 -0.0065457768 2.6836796e-07 7.4358006e-07 1.0862774e-06 -1.0247536e-06 -0.0065457768 0 16378700 -0.0065457779 -0.0065457779 2.642795e-07 7.3321034e-07 1.0712005e-06 -1.0115723e-06 -0.0065457779 0 16378800 -0.0065457789 -0.0065457789 2.6028664e-07 7.2308087e-07 1.0564725e-06 -9.9869351e-07 -0.0065457789 0 16378875 -0.0065457797 -0.0065457797 2.5735314e-07 7.1563722e-07 1.0456496e-06 -9.8922736e-07 -0.0065457797 0 Loop time of 46.5192 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654543454279 -0.00654577972196 -0.00654577973249 Force two-norm initial, final = 5.49118e-05 3.24396e-06 Force max component initial, final = 5.3116e-05 7.50125e-07 Final line search alpha, max atom move = 1 7.50125e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42 | 42 | 42 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1299 | 1.1299 | 1.1299 | 0.0 | 2.43 Output | 0.023919 | 0.023919 | 0.023919 | 0.0 | 0.05 Modify | 0.011748 | 0.011748 | 0.011748 | 0.0 | 0.03 Other | | 3.353 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16378875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16378875 -0.0065421108 -0.0065421108 0.0051094282 -0.0030355798 0.00086251857 0.017501346 -0.0065421108 0 16378900 -0.0065421272 -0.0065421272 0.00014550846 -0.001182887 -0.00028059684 0.0019000093 -0.0065421272 0 16379000 -0.0065421405 -0.0065421405 1.8454878e-06 6.3870554e-06 9.6603164e-06 -1.0510908e-05 -0.0065421405 0 16379100 -0.0065421529 -0.0065421529 1.8209817e-06 7.7563422e-06 8.5165295e-06 -1.0809927e-05 -0.0065421529 0 16379200 -0.0065421647 -0.0065421647 1.7983825e-06 7.5309201e-06 8.2608394e-06 -1.0396612e-05 -0.0065421647 0 16379300 -0.0065421759 -0.0065421759 1.774495e-06 7.3101025e-06 8.0174472e-06 -1.0004065e-05 -0.0065421759 0 16379400 -0.0065421866 -0.0065421866 1.7495113e-06 7.0971093e-06 7.7827634e-06 -9.6313389e-06 -0.0065421866 0 16379500 -0.0065421968 -0.0065421968 1.7236071e-06 6.8916432e-06 7.5564342e-06 -9.2772561e-06 -0.0065421968 0 16379600 -0.0065422065 -0.0065422065 1.6969416e-06 6.693411e-06 7.3381297e-06 -8.9407158e-06 -0.0065422065 0 16379700 -0.0065422158 -0.0065422158 1.6696586e-06 6.5021314e-06 7.1275345e-06 -8.6206902e-06 -0.0065422158 0 16379800 -0.0065422246 -0.0065422246 1.6418876e-06 6.3175352e-06 6.9243466e-06 -8.3162189e-06 -0.0065422246 0 16379900 -0.0065422331 -0.0065422331 1.6137456e-06 6.1393646e-06 6.7282767e-06 -8.0264046e-06 -0.0065422331 0 16380000 -0.0065422412 -0.0065422412 1.5853375e-06 5.9673723e-06 6.5390482e-06 -7.7504079e-06 -0.0065422412 0 16380100 -0.006542249 -0.006542249 1.5567578e-06 5.8013215e-06 6.3563959e-06 -7.4874438e-06 -0.006542249 0 16380200 -0.0065422564 -0.0065422564 1.5280911e-06 5.6409849e-06 6.1800659e-06 -7.2367776e-06 -0.0065422564 0 16380300 -0.0065422636 -0.0065422636 1.4994129e-06 5.486145e-06 6.0098149e-06 -6.9977213e-06 -0.0065422636 0 16380400 -0.0065422704 -0.0065422704 1.4707907e-06 5.3365929e-06 5.8454099e-06 -6.7696306e-06 -0.0065422704 0 16380500 -0.006542277 -0.006542277 1.4422847e-06 5.1921284e-06 5.6866274e-06 -6.5519017e-06 -0.006542277 0 16380600 -0.0065422834 -0.0065422834 1.4139481e-06 5.0525595e-06 5.5332534e-06 -6.3439685e-06 -0.0065422834 0 16380700 -0.0065422895 -0.0065422895 1.3858281e-06 4.9177019e-06 5.3850826e-06 -6.1453002e-06 -0.0065422895 0 16380800 -0.0065422954 -0.0065422954 1.3579661e-06 4.7873789e-06 5.2419181e-06 -5.9553987e-06 -0.0065422954 0 16380900 -0.006542301 -0.006542301 1.3303986e-06 4.661421e-06 5.1035711e-06 -5.7737964e-06 -0.006542301 0 16381000 -0.0065423065 -0.0065423065 1.3031573e-06 4.5396653e-06 4.9698607e-06 -5.6000543e-06 -0.0065423065 0 16381100 -0.0065423118 -0.0065423118 1.2762697e-06 4.4219556e-06 4.8406132e-06 -5.4337598e-06 -0.0065423118 0 16381200 -0.0065423169 -0.0065423169 1.2497595e-06 4.308142e-06 4.715662e-06 -5.2745253e-06 -0.0065423169 0 16381298 -0.0065423217 -0.0065423217 1.2244245e-06 4.201329e-06 4.5984128e-06 -5.1264683e-06 -0.0065423217 0 Loop time of 11.2791 on 1 procs for 2423 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654211075031 -0.00654232170127 -0.00654232170127 Force two-norm initial, final = 4.84974e-05 6.97771e-06 Force max component initial, final = 4.62935e-05 2.07045e-06 Final line search alpha, max atom move = 0.5 1.03523e-06 Iterations, force evaluations = 2423 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.186 | 10.186 | 10.186 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33237 | 0.33237 | 0.33237 | 0.0 | 2.95 Output | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.01 Modify | 0.039672 | 0.039672 | 0.039672 | 0.0 | 0.35 Other | | 0.7206 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16381298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16381298 -0.0065389112 -0.0065389112 0.0047775759 -0.0026882468 0.00051523766 0.016505737 -0.0065389112 0 16381300 -0.0065389151 -0.0065389151 0.0035834585 -0.0028523255 -5.6901686e-06 0.013608391 -0.0065389151 0 16381400 -0.0065389465 -0.0065389465 2.1792411e-06 7.0789643e-06 1.350796e-05 -1.4049201e-05 -0.0065389465 0 16381500 -0.0065389685 -0.0065389685 2.1522136e-06 1.2537051e-05 1.1255968e-05 -1.7336378e-05 -0.0065389685 0 16381600 -0.0065389893 -0.0065389893 2.1409632e-06 1.2159746e-05 1.0899454e-05 -1.6636311e-05 -0.0065389893 0 16381700 -0.006539009 -0.006539009 2.126412e-06 1.1785885e-05 1.0565765e-05 -1.5972414e-05 -0.006539009 0 16381800 -0.0065390278 -0.0065390278 2.1089517e-06 1.1426143e-05 1.0244613e-05 -1.5343902e-05 -0.0065390278 0 16381900 -0.0065390457 -0.0065390457 2.0889449e-06 1.1079945e-05 9.9354431e-06 -1.4748553e-05 -0.0065390457 0 16382000 -0.0065390628 -0.0065390628 2.0667206e-06 1.0746712e-05 9.6377523e-06 -1.4184303e-05 -0.0065390628 0 16382100 -0.006539079 -0.006539079 2.0425764e-06 1.0425897e-05 9.351062e-06 -1.364923e-05 -0.006539079 0 16382200 -0.0065390945 -0.0065390945 2.0167818e-06 1.0116976e-05 9.0749155e-06 -1.3141546e-05 -0.0065390945 0 16382300 -0.0065391093 -0.0065391093 1.9895802e-06 9.8194502e-06 8.8088771e-06 -1.2659587e-05 -0.0065391093 0 16382400 -0.0065391235 -0.0065391235 1.9611917e-06 9.5328451e-06 8.552531e-06 -1.2201801e-05 -0.0065391235 0 16382500 -0.006539137 -0.006539137 1.9318149e-06 9.2567073e-06 8.3054803e-06 -1.1766743e-05 -0.006539137 0 16382600 -0.00653915 -0.00653915 1.9016287e-06 8.9906046e-06 8.067346e-06 -1.1353065e-05 -0.00653915 0 16382700 -0.0065391624 -0.0065391624 1.8707942e-06 8.7341245e-06 7.8377661e-06 -1.0959508e-05 -0.0065391624 0 16382800 -0.0065391744 -0.0065391744 1.8394563e-06 8.4868734e-06 7.616395e-06 -1.05849e-05 -0.0065391744 0 16382900 -0.0065391858 -0.0065391858 1.8077451e-06 8.2484757e-06 7.4029021e-06 -1.0228143e-05 -0.0065391858 0 16383000 -0.0065391968 -0.0065391968 1.7757771e-06 8.0185723e-06 7.1969717e-06 -9.8882128e-06 -0.0065391968 0 16383100 -0.0065392074 -0.0065392074 1.7436566e-06 7.7968207e-06 6.998302e-06 -9.5641528e-06 -0.0065392074 0 16383200 -0.0065392176 -0.0065392176 1.7114769e-06 7.5828934e-06 6.8066043e-06 -9.255067e-06 -0.0065392176 0 16383300 -0.0065392274 -0.0065392274 1.6793207e-06 7.3764773e-06 6.6216024e-06 -8.9601176e-06 -0.0065392274 0 16383400 -0.0065392368 -0.0065392368 1.6472619e-06 7.1772735e-06 6.4430325e-06 -8.6785203e-06 -0.0065392368 0 16383500 -0.0065392459 -0.0065392459 1.6153657e-06 6.9849959e-06 6.2706418e-06 -8.4095405e-06 -0.0065392459 0 16383600 -0.0065392548 -0.0065392548 1.5836898e-06 6.7993711e-06 6.1041884e-06 -8.15249e-06 -0.0065392548 0 16383700 -0.0065392633 -0.0065392633 1.552285e-06 6.6201375e-06 5.9434411e-06 -7.9067236e-06 -0.0065392633 0 16383800 -0.0065392715 -0.0065392715 1.5211956e-06 6.4470448e-06 5.7881783e-06 -7.6716363e-06 -0.0065392715 0 16383900 -0.0065392795 -0.0065392795 1.4904604e-06 6.2798537e-06 5.6381877e-06 -7.4466602e-06 -0.0065392795 0 16384000 -0.0065392872 -0.0065392872 1.460113e-06 6.1183348e-06 5.4932664e-06 -7.2312623e-06 -0.0065392872 0 16384100 -0.0065392947 -0.0065392947 1.4301822e-06 5.962269e-06 5.3532197e-06 -7.024942e-06 -0.0065392947 0 16384200 -0.0065393019 -0.0065393019 1.4006927e-06 5.811446e-06 5.2178611e-06 -6.8272291e-06 -0.0065393019 0 16384300 -0.006539309 -0.006539309 1.3716653e-06 5.6656648e-06 5.0870122e-06 -6.6376812e-06 -0.006539309 0 16384400 -0.0065393158 -0.0065393158 1.3431173e-06 5.5247326e-06 4.9605017e-06 -6.4558825e-06 -0.0065393158 0 16384500 -0.0065393225 -0.0065393225 1.3150629e-06 5.388465e-06 4.8381656e-06 -6.2814418e-06 -0.0065393225 0 16384600 -0.0065393289 -0.0065393289 1.2875137e-06 5.2566851e-06 4.7198466e-06 -6.1139906e-06 -0.0065393289 0 16384700 -0.0065393352 -0.0065393352 1.2604784e-06 5.1292234e-06 4.6053939e-06 -5.953182e-06 -0.0065393352 0 16384800 -0.0065393413 -0.0065393413 1.2339638e-06 5.0059175e-06 4.4946631e-06 -5.7986891e-06 -0.0065393413 0 16384900 -0.0065393473 -0.0065393473 1.2079744e-06 4.8866116e-06 4.3875153e-06 -5.6502038e-06 -0.0065393473 0 16385000 -0.0065393531 -0.0065393531 1.1825129e-06 4.7711566e-06 4.2838176e-06 -5.5074354e-06 -0.0065393531 0 16385100 -0.0065393588 -0.0065393588 1.1575805e-06 4.6594091e-06 4.1834423e-06 -5.3701098e-06 -0.0065393588 0 16385200 -0.0065393643 -0.0065393643 1.133177e-06 4.551232e-06 4.0862672e-06 -5.2379681e-06 -0.0065393643 0 16385300 -0.0065393698 -0.0065393698 1.1093007e-06 4.4464934e-06 3.9921746e-06 -5.110766e-06 -0.0065393698 0 16385400 -0.006539375 -0.006539375 1.0859489e-06 4.3450671e-06 3.9010519e-06 -4.9882723e-06 -0.006539375 0 16385500 -0.0065393802 -0.0065393802 1.0631178e-06 4.2468317e-06 3.8127907e-06 -4.870269e-06 -0.0065393802 0 16385600 -0.0065393853 -0.0065393853 1.0408028e-06 4.1516709e-06 3.7272872e-06 -4.7565496e-06 -0.0065393853 0 16385700 -0.0065393902 -0.0065393902 1.0189986e-06 4.059473e-06 3.6444416e-06 -4.6469187e-06 -0.0065393902 0 16385800 -0.006539395 -0.006539395 9.9769904e-07 3.9701307e-06 3.5641582e-06 -4.5411918e-06 -0.006539395 0 16385900 -0.0065393998 -0.0065393998 9.7689745e-07 3.8835412e-06 3.4863448e-06 -4.4391936e-06 -0.0065393998 0 16386000 -0.0065394044 -0.0065394044 9.565867e-07 3.7996055e-06 3.4109132e-06 -4.3407586e-06 -0.0065394044 0 16386100 -0.006539409 -0.006539409 9.3675916e-07 3.7182288e-06 3.3377784e-06 -4.2457297e-06 -0.006539409 0 16386200 -0.0065394134 -0.0065394134 9.1740689e-07 3.6393197e-06 3.2668588e-06 -4.1539578e-06 -0.0065394134 0 16386300 -0.0065394178 -0.0065394178 8.9852165e-07 3.5627908e-06 3.1980761e-06 -4.0653019e-06 -0.0065394178 0 16386400 -0.0065394221 -0.0065394221 8.8009491e-07 3.4885578e-06 3.1313549e-06 -3.979628e-06 -0.0065394221 0 16386500 -0.0065394263 -0.0065394263 8.6211799e-07 3.4165399e-06 3.0666228e-06 -3.8968087e-06 -0.0065394263 0 16386600 -0.0065394304 -0.0065394304 8.4458202e-07 3.3466593e-06 3.0038103e-06 -3.8167235e-06 -0.0065394304 0 16386700 -0.0065394345 -0.0065394345 8.2747804e-07 3.2788413e-06 2.9428503e-06 -3.7392574e-06 -0.0065394345 0 16386800 -0.0065394385 -0.0065394385 8.1079699e-07 3.213014e-06 2.8836786e-06 -3.6643016e-06 -0.0065394385 0 16386900 -0.0065394424 -0.0065394424 7.9452981e-07 3.1491085e-06 2.8262333e-06 -3.5917523e-06 -0.0065394424 0 16387000 -0.0065394463 -0.0065394463 7.7866736e-07 3.0870582e-06 2.7704549e-06 -3.521511e-06 -0.0065394463 0 16387100 -0.0065394501 -0.0065394501 7.6320057e-07 3.0267994e-06 2.7162861e-06 -3.4534838e-06 -0.0065394501 0 16387200 -0.0065394538 -0.0065394538 7.4812034e-07 2.9682707e-06 2.6636718e-06 -3.3875815e-06 -0.0065394538 0 16387300 -0.0065394575 -0.0065394575 7.3341766e-07 2.9114128e-06 2.6125592e-06 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-0.0065395643 3.838569e-07 1.5992122e-06 1.4330948e-06 -1.8807363e-06 -0.0065395643 0 16391100 -0.0065395666 -0.0065395666 3.7811186e-07 1.5778783e-06 1.4139277e-06 -1.8574705e-06 -0.0065395666 0 16391200 -0.0065395689 -0.0065395689 3.7249862e-07 1.5570238e-06 1.3951919e-06 -1.8347197e-06 -0.0065395689 0 16391298 -0.0065395712 -0.0065395712 3.6712208e-07 1.537038e-06 1.377237e-06 -1.8129088e-06 -0.0065395712 0 Loop time of 46.5495 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653891119487 -0.00653957115016 -0.00653957117283 Force two-norm initial, final = 4.69329e-05 4.761e-06 Force max component initial, final = 4.36745e-05 1.13222e-06 Final line search alpha, max atom move = 1 1.13222e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.138 | 42.138 | 42.138 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2016 | 1.2016 | 1.2016 | 0.0 | 2.58 Output | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.09 Modify | 0.053007 | 0.053007 | 0.053007 | 0.0 | 0.11 Other | | 3.116 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16391298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16391298 -0.0065367113 -0.0065367113 0.0040994963 -0.0017875892 0.00081794749 0.013268131 -0.0065367113 0 16391300 -0.0065367137 -0.0065367137 0.0030759199 -0.0019998907 0.00031322254 0.010914428 -0.0065367137 0 16391400 -0.006536729 -0.006536729 1.9427084e-06 3.9493022e-06 8.2733992e-06 -6.3945762e-06 -0.006536729 0 16391500 -0.0065367386 -0.0065367386 1.8905894e-06 8.3596869e-06 6.5282613e-06 -9.2161801e-06 -0.0065367386 0 16391600 -0.0065367479 -0.0065367479 1.8530339e-06 8.1331183e-06 6.3376942e-06 -8.9117108e-06 -0.0065367479 0 16391700 -0.0065367568 -0.0065367568 1.8156333e-06 7.905873e-06 6.161421e-06 -8.6203942e-06 -0.0065367568 0 16391800 -0.0065367654 -0.0065367654 1.7784576e-06 7.6866653e-06 5.9913447e-06 -8.3426374e-06 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2.9857974e-07 1.3583339e-06 1.0549872e-06 -1.5175818e-06 -0.0065371009 0 16401100 -0.0065371029 -0.0065371029 2.9449724e-07 1.3428812e-06 1.0429181e-06 -1.5023076e-06 -0.0065371029 0 16401200 -0.0065371049 -0.0065371049 2.9050619e-07 1.3277501e-06 1.0311009e-06 -1.4873324e-06 -0.0065371049 0 16401298 -0.0065371069 -0.0065371069 2.8668125e-07 1.313225e-06 1.0197577e-06 -1.472939e-06 -0.0065371069 0 Loop time of 46.5454 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653671128698 -0.00653710683103 -0.0065371068507 Force two-norm initial, final = 3.69503e-05 4.43462e-06 Force max component initial, final = 3.51206e-05 9.67551e-07 Final line search alpha, max atom move = 1 9.67551e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.613 | 41.613 | 41.613 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2283 | 1.2283 | 1.2283 | 0.0 | 2.64 Output | 0.08506 | 0.08506 | 0.08506 | 0.0 | 0.18 Modify | 0.047788 | 0.047788 | 0.047788 | 0.0 | 0.10 Other | | 3.571 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16401298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16401298 -0.0065348455 -0.0065348455 0.0032890579 -0.0012483622 0.00052082993 0.010594706 -0.0065348455 0 16401300 -0.0065348471 -0.0065348471 0.0024686198 -0.0014390486 0.00013019027 0.0087147177 -0.0065348471 0 16401400 -0.0065348569 -0.0065348569 1.6933929e-06 3.6320897e-06 5.7758666e-06 -4.3277777e-06 -0.0065348569 0 16401500 -0.0065348633 -0.0065348633 1.6450221e-06 6.7506647e-06 4.8006619e-06 -6.6162603e-06 -0.0065348633 0 16401600 -0.0065348694 -0.0065348694 1.6082685e-06 6.5754884e-06 4.6675746e-06 -6.4182574e-06 -0.0065348694 0 16401700 -0.0065348753 -0.0065348753 1.5721362e-06 6.4004265e-06 4.5440157e-06 -6.2280337e-06 -0.0065348753 0 16401800 -0.006534881 -0.006534881 1.5366421e-06 6.231356e-06 4.424653e-06 -6.0460828e-06 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0 16411000 -0.0065351411 -0.0065351411 2.6094747e-07 1.2187661e-06 8.6347898e-07 -1.2994027e-06 -0.0065351411 0 16411100 -0.0065351429 -0.0065351429 2.5750895e-07 1.2059224e-06 8.5432669e-07 -1.2877223e-06 -0.0065351429 0 16411200 -0.0065351447 -0.0065351447 2.5414625e-07 1.1933386e-06 8.453599e-07 -1.2762597e-06 -0.0065351447 0 16411298 -0.0065351464 -0.0065351464 2.5092238e-07 1.1812516e-06 8.3674756e-07 -1.265232e-06 -0.0065351464 0 Loop time of 46.3817 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653484553569 -0.00653514635563 -0.006535146373 Force two-norm initial, final = 2.94581e-05 4.16828e-06 Force max component initial, final = 2.80528e-05 8.47922e-07 Final line search alpha, max atom move = 1 8.47922e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.909 | 41.909 | 41.909 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0464 | 1.0464 | 1.0464 | 0.0 | 2.26 Output | 0.040121 | 0.040121 | 0.040121 | 0.0 | 0.09 Modify | 0.051814 | 0.051814 | 0.051814 | 0.0 | 0.11 Other | | 3.334 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16411298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16411298 -0.0065339034 -0.0065339034 0.0018229904 -0.0014879019 0.00027497438 0.0066818988 -0.0065339034 0 16411300 -0.0065339041 -0.0065339041 0.001368995 -0.0014903678 7.3889246e-05 0.0055234637 -0.0065339041 0 16411400 -0.0065339094 -0.0065339094 1.2929909e-06 2.0679713e-06 4.5850162e-06 -2.7740148e-06 -0.0065339094 0 16411500 -0.0065339132 -0.0065339132 1.2559885e-06 4.8437449e-06 3.2330651e-06 -4.3088444e-06 -0.0065339132 0 16411600 -0.0065339169 -0.0065339169 1.2263641e-06 4.7280462e-06 3.1469072e-06 -4.1958612e-06 -0.0065339169 0 16411700 -0.0065339205 -0.0065339205 1.1974412e-06 4.6103613e-06 3.0687925e-06 -4.0868301e-06 -0.0065339205 0 16411800 -0.006533924 -0.006533924 1.1692118e-06 4.4965379e-06 2.9932379e-06 -3.9821403e-06 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16420100 -0.0065340999 -0.0065340999 2.3713478e-07 1.1021527e-06 7.2963262e-07 -1.1203809e-06 -0.0065340999 0 16420200 -0.0065341014 -0.0065341014 2.3396904e-07 1.0907104e-06 7.219904e-07 -1.1107937e-06 -0.0065341014 0 16420300 -0.0065341029 -0.0065341029 2.3087449e-07 1.0795047e-06 7.1450663e-07 -1.1013879e-06 -0.0065341029 0 16420400 -0.0065341044 -0.0065341044 2.2784916e-07 1.0685291e-06 7.071769e-07 -1.0921585e-06 -0.0065341044 0 16420500 -0.0065341059 -0.0065341059 2.2489114e-07 1.0577772e-06 6.9999699e-07 -1.0831007e-06 -0.0065341059 0 16420600 -0.0065341073 -0.0065341073 2.2199859e-07 1.0472429e-06 6.9296283e-07 -1.0742099e-06 -0.0065341073 0 16420700 -0.0065341088 -0.0065341088 2.1916971e-07 1.0369202e-06 6.8607039e-07 -1.0654815e-06 -0.0065341088 0 16420800 -0.0065341103 -0.0065341103 2.1640276e-07 1.0268034e-06 6.7931586e-07 -1.056911e-06 -0.0065341103 0 16420900 -0.0065341117 -0.0065341117 2.1369605e-07 1.016887e-06 6.726955e-07 -1.0484943e-06 -0.0065341117 0 16421000 -0.0065341132 -0.0065341132 2.1104795e-07 1.0071655e-06 6.6620569e-07 -1.0402273e-06 -0.0065341132 0 16421100 -0.0065341146 -0.0065341146 2.0845689e-07 9.9763373e-07 6.5984295e-07 -1.032106e-06 -0.0065341146 0 16421200 -0.0065341161 -0.0065341161 2.059213e-07 9.882866e-07 6.5360387e-07 -1.0241266e-06 -0.0065341161 0 16421298 -0.0065341175 -0.0065341175 2.0348882e-07 9.7930084e-07 6.476064e-07 -1.0164408e-06 -0.0065341175 0 Loop time of 46.5029 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653390339905 -0.00653411746134 -0.00653411747563 Force two-norm initial, final = 1.92166e-05 3.77916e-06 Force max component initial, final = 1.76969e-05 7.27137e-07 Final line search alpha, max atom move = 1 7.27137e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.943 | 41.943 | 41.943 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93065 | 0.93065 | 0.93065 | 0.0 | 2.00 Output | 0.040221 | 0.040221 | 0.040221 | 0.0 | 0.09 Modify | 0.081904 | 0.081904 | 0.081904 | 0.0 | 0.18 Other | | 3.507 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16421298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16421298 -0.0065333954 -0.0065333954 0.0010693385 -0.00062280652 0.0001926625 0.0036381594 -0.0065333954 0 16421300 -0.0065333956 -0.0065333956 0.00080320235 -0.00065681495 6.6470617e-05 0.0029999514 -0.0065333956 0 16421400 -0.0065333982 -0.0065333982 8.2087467e-07 1.6356983e-06 2.4798778e-06 -1.6529521e-06 -0.0065333982 0 16421500 -0.0065334004 -0.0065334004 7.9826025e-07 2.9599084e-06 1.9114176e-06 -2.4765453e-06 -0.0065334004 0 16421600 -0.0065334025 -0.0065334025 7.7953773e-07 2.8961436e-06 1.8660223e-06 -2.4235528e-06 -0.0065334025 0 16421700 -0.0065334046 -0.0065334046 7.6132565e-07 2.8316772e-06 1.824427e-06 -2.3721272e-06 -0.0065334046 0 16421800 -0.0065334066 -0.0065334066 7.4361116e-07 2.7692183e-06 1.78413e-06 -2.3225149e-06 -0.0065334066 0 16421900 -0.0065334087 -0.0065334087 7.2638204e-07 2.7087039e-06 1.7450795e-06 -2.2746373e-06 -0.0065334087 0 16422000 -0.0065334107 -0.0065334107 7.0962618e-07 2.6500658e-06 1.7072325e-06 -2.2284198e-06 -0.0065334107 0 16422100 -0.0065334127 -0.0065334127 6.9333161e-07 2.5932388e-06 1.6705476e-06 -2.1837915e-06 -0.0065334127 0 16422200 -0.0065334146 -0.0065334146 6.7748648e-07 2.5381598e-06 1.6349848e-06 -2.1406852e-06 -0.0065334146 0 16422300 -0.0065334165 -0.0065334165 6.6207912e-07 2.4847684e-06 1.6005056e-06 -2.0990367e-06 -0.0065334165 0 16422400 -0.0065334184 -0.0065334184 6.4709805e-07 2.4330061e-06 1.5670731e-06 -2.0587851e-06 -0.0065334184 0 16422500 -0.0065334203 -0.0065334203 6.3253192e-07 2.3828167e-06 1.5346516e-06 -2.0198725e-06 -0.0065334203 0 16422600 -0.0065334222 -0.0065334222 6.1836963e-07 2.3341462e-06 1.5032064e-06 -1.9822437e-06 -0.0065334222 0 16422700 -0.006533424 -0.006533424 6.0460024e-07 2.2869423e-06 1.4727047e-06 -1.9458462e-06 -0.006533424 0 16422800 -0.0065334258 -0.0065334258 5.9121305e-07 2.241155e-06 1.4431142e-06 -1.91063e-06 -0.0065334258 0 16422900 -0.0065334276 -0.0065334276 5.7819754e-07 2.1967357e-06 1.4144042e-06 -1.8765473e-06 -0.0065334276 0 16423000 -0.0065334294 -0.0065334294 5.6554342e-07 2.1536381e-06 1.386545e-06 -1.8435528e-06 -0.0065334294 0 16423100 -0.0065334312 -0.0065334312 5.5324063e-07 2.111817e-06 1.359508e-06 -1.8116031e-06 -0.0065334312 0 16423200 -0.0065334329 -0.0065334329 5.4127931e-07 2.0712294e-06 1.3332655e-06 -1.7806569e-06 -0.0065334329 0 16423300 -0.0065334346 -0.0065334346 5.2964985e-07 2.0318335e-06 1.3077909e-06 -1.7506748e-06 -0.0065334346 0 16423400 -0.0065334364 -0.0065334364 5.1834282e-07 1.9935892e-06 1.2830584e-06 -1.7216192e-06 -0.0065334364 0 16423500 -0.0065334381 -0.0065334381 5.0734906e-07 1.9564577e-06 1.2590435e-06 -1.6934541e-06 -0.0065334381 0 16423600 -0.0065334397 -0.0065334397 4.966596e-07 1.9204018e-06 1.2357222e-06 -1.6661452e-06 -0.0065334397 0 16423700 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3.4101262e-07 1.3987182e-06 8.9811431e-07 -1.2737947e-06 -0.0065334695 0 16425600 -0.0065334709 -0.0065334709 3.3484875e-07 1.3780859e-06 8.8475775e-07 -1.2582974e-06 -0.0065334709 0 16425700 -0.0065334724 -0.0065334724 3.2884771e-07 1.3579908e-06 8.7174888e-07 -1.2431966e-06 -0.0065334724 0 16425800 -0.0065334738 -0.0065334738 3.2300465e-07 1.338416e-06 8.5907675e-07 -1.2284788e-06 -0.0065334738 0 16425900 -0.0065334753 -0.0065334753 3.1731493e-07 1.3193451e-06 8.4673087e-07 -1.2141312e-06 -0.0065334753 0 16426000 -0.0065334767 -0.0065334767 3.1177399e-07 1.3007624e-06 8.3470103e-07 -1.2001414e-06 -0.0065334767 0 16426100 -0.0065334781 -0.0065334781 3.0637745e-07 1.2826526e-06 8.2297743e-07 -1.1864977e-06 -0.0065334781 0 16426200 -0.0065334795 -0.0065334795 3.0112103e-07 1.265001e-06 8.1155053e-07 -1.1731884e-06 -0.0065334795 0 16426300 -0.0065334809 -0.0065334809 2.9600059e-07 1.2477934e-06 8.0041119e-07 -1.1602029e-06 -0.0065334809 0 16426400 -0.0065334823 -0.0065334823 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-8.9410106e-07 -0.0065335176 0 16429200 -0.0065335188 -0.0065335188 1.9193683e-07 8.9247762e-07 5.7049528e-07 -8.8716241e-07 -0.0065335188 0 16429300 -0.00653352 -0.00653352 1.8948239e-07 8.8386996e-07 5.6493023e-07 -8.80353e-07 -0.00653352 0 16429400 -0.0065335212 -0.0065335212 1.8708299e-07 8.7543866e-07 5.5947958e-07 -8.7366926e-07 -0.0065335212 0 16429500 -0.0065335224 -0.0065335224 1.8473709e-07 8.6717885e-07 5.5414016e-07 -8.6710775e-07 -0.0065335224 0 16429600 -0.0065335236 -0.0065335236 1.8244322e-07 8.5908584e-07 5.4890893e-07 -8.606651e-07 -0.0065335236 0 16429700 -0.0065335248 -0.0065335248 1.8019993e-07 8.51155e-07 5.437829e-07 -8.5433811e-07 -0.0065335248 0 16429800 -0.006533526 -0.006533526 1.7800585e-07 8.4338196e-07 5.3875924e-07 -8.4812366e-07 -0.006533526 0 16429900 -0.0065335272 -0.0065335272 1.7585962e-07 8.3576241e-07 5.3383515e-07 -8.4201871e-07 -0.0065335272 0 16430000 -0.0065335284 -0.0065335284 1.7375994e-07 8.2829222e-07 5.2900794e-07 -8.3602035e-07 -0.0065335284 0 16430100 -0.0065335296 -0.0065335296 1.7170554e-07 8.2096735e-07 5.2427501e-07 -8.3012575e-07 -0.0065335296 0 16430200 -0.0065335308 -0.0065335308 1.6969519e-07 8.1378391e-07 5.1963383e-07 -8.2433217e-07 -0.0065335308 0 16430300 -0.0065335319 -0.0065335319 1.677277e-07 8.0673813e-07 5.1508194e-07 -8.1863697e-07 -0.0065335319 0 16430400 -0.0065335331 -0.0065335331 1.6580192e-07 7.9982634e-07 5.1061698e-07 -8.1303757e-07 -0.0065335331 0 16430500 -0.0065335342 -0.0065335342 1.6391672e-07 7.9304501e-07 5.0623665e-07 -8.0753151e-07 -0.0065335342 0 16430600 -0.0065335354 -0.0065335354 1.6207102e-07 7.863907e-07 5.0193872e-07 -8.0211635e-07 -0.0065335354 0 16430700 -0.0065335366 -0.0065335366 1.6026376e-07 7.7986007e-07 4.9772102e-07 -7.967898e-07 -0.0065335366 0 16430800 -0.0065335377 -0.0065335377 1.5849393e-07 7.7344988e-07 4.9358147e-07 -7.9154957e-07 -0.0065335377 0 16430900 -0.0065335388 -0.0065335388 1.5676052e-07 7.6715704e-07 4.8951803e-07 -7.863935e-07 -0.0065335388 0 16431000 -0.00653354 -0.00653354 1.5506258e-07 7.6097847e-07 4.8552873e-07 -7.8131945e-07 -0.00653354 0 16431100 -0.0065335411 -0.0065335411 1.5339919e-07 7.5491127e-07 4.8161168e-07 -7.7632539e-07 -0.0065335411 0 16431200 -0.0065335422 -0.0065335422 1.5176941e-07 7.4895255e-07 4.77765e-07 -7.7140932e-07 -0.0065335422 0 16431298 -0.0065335433 -0.0065335433 1.5020401e-07 7.432156e-07 4.7406181e-07 -7.6666539e-07 -0.0065335433 0 Loop time of 46.6839 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653339543114 -0.00653354332814 -0.00653354333935 Force two-norm initial, final = 1.0866e-05 3.34947e-06 Force max component initial, final = 9.63704e-06 6.27404e-07 Final line search alpha, max atom move = 1 6.27404e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.012 | 42.012 | 42.012 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2084 | 1.2084 | 1.2084 | 0.0 | 2.59 Output | 0.023956 | 0.023956 | 0.023956 | 0.0 | 0.05 Modify | 0.032287 | 0.032287 | 0.032287 | 0.0 | 0.07 Other | | 3.407 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16431298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16431298 -0.0065334265 -0.0065334265 0.00017432957 -0.00011153199 4.7103543e-05 0.00058741717 -0.0065334265 0 16431300 -0.0065334265 -0.0065334265 0.00013100187 -0.00011598297 2.4756304e-05 0.00048423227 -0.0065334265 0 16431303 -0.0065334265 -0.0065334265 9.8474285e-05 -0.00011496324 9.9034269e-06 0.00040048267 -0.0065334265 0 Loop time of 0.0256791 on 1 procs for 5 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653342647874 -0.00653342653342 -0.00653342653342 Force two-norm initial, final = 3.78508e-06 3.60788e-06 Force max component initial, final = 1.55614e-06 1.06093e-06 Final line search alpha, max atom move = 0.5 5.30463e-07 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025182 | 0.025182 | 0.025182 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.03 Other | | 0.0003507 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16431303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16431303 -0.0065339083 -0.0065339083 -0.00061760969 0.00033256506 -0.00016474904 -0.0020206451 -0.0065339083 0 16431400 -0.0065339095 -0.0065339095 -1.9467528e-07 9.1077452e-07 -6.0762118e-07 -8.8717919e-07 -0.0065339095 0 16431500 -0.0065339106 -0.0065339106 -1.8373883e-07 -2.1646487e-07 -1.5594345e-07 -1.7880818e-07 -0.0065339106 0 16431600 -0.0065339116 -0.0065339116 -1.7570671e-07 -1.9820348e-07 -1.4020665e-07 -1.8871e-07 -0.0065339116 0 16431700 -0.0065339127 -0.0065339127 -1.679592e-07 -1.7834936e-07 -1.2699259e-07 -1.9853565e-07 -0.0065339127 0 16431800 -0.0065339137 -0.0065339137 -1.6048541e-07 -1.5918734e-07 -1.1424911e-07 -2.0801977e-07 -0.0065339137 0 16431900 -0.0065339147 -0.0065339147 -1.5327514e-07 -1.406995e-07 -1.0195419e-07 -2.1717173e-07 -0.0065339147 0 16432000 -0.0065339158 -0.0065339158 -1.463186e-07 -1.228627e-07 -9.009231e-08 -2.2600079e-07 -0.0065339158 0 16432100 -0.0065339168 -0.0065339168 -1.396064e-07 -1.056546e-07 -7.8648547e-08 -2.3451606e-07 -0.0065339168 0 16432200 -0.0065339178 -0.0065339178 -1.3312953e-07 -8.9053634e-08 -6.7608487e-08 -2.4272647e-07 -0.0065339178 0 16432300 -0.0065339188 -0.0065339188 -1.2687935e-07 -7.3039004e-08 -5.6958246e-08 -2.506408e-07 -0.0065339188 0 16432400 -0.0065339198 -0.0065339198 -1.2084753e-07 -5.7590614e-08 -4.6684392e-08 -2.582676e-07 -0.0065339198 0 16432500 -0.0065339208 -0.0065339208 -1.1502611e-07 -4.268905e-08 -3.6773978e-08 -2.6561529e-07 -0.0065339208 0 16432600 -0.0065339218 -0.0065339218 -1.0940742e-07 -2.8315645e-08 -2.7214536e-08 -2.7269207e-07 -0.0065339218 0 16432700 -0.0065339228 -0.0065339228 -1.0398411e-07 -1.4452313e-08 -1.7994004e-08 -2.7950602e-07 -0.0065339228 0 16432800 -0.0065339238 -0.0065339238 -9.8749098e-08 -1.0815963e-09 -9.1007466e-09 -2.8606495e-07 -0.0065339238 0 16432900 -0.0065339248 -0.0065339248 -9.369561e-08 1.1813294e-08 -5.2356591e-10 -2.9237656e-07 -0.0065339248 0 16433000 -0.0065339257 -0.0065339257 -8.8817101e-08 2.4248631e-08 7.7483788e-09 -2.9844831e-07 -0.0065339257 0 16433100 -0.0065339267 -0.0065339267 -8.4107292e-08 3.6240091e-08 1.5725534e-08 -3.042875e-07 -0.0065339267 0 16433200 -0.0065339277 -0.0065339277 -7.9560153e-08 4.7802822e-08 2.3417994e-08 -3.0990128e-07 -0.0065339277 0 16433300 -0.0065339286 -0.0065339286 -7.5169892e-08 5.8951422e-08 3.0835462e-08 -3.1529656e-07 -0.0065339286 0 16433400 -0.0065339296 -0.0065339296 -7.0930905e-08 6.970001e-08 3.7987361e-08 -3.2048009e-07 -0.0065339296 0 16433500 -0.0065339306 -0.0065339306 -6.6837825e-08 8.0062222e-08 4.4882766e-08 -3.2545846e-07 -0.0065339306 0 16433600 -0.0065339315 -0.0065339315 -6.2885512e-08 9.0051171e-08 5.153039e-08 -3.302381e-07 -0.0065339315 0 16433700 -0.0065339325 -0.0065339325 -5.9068976e-08 9.967958e-08 5.7938701e-08 -3.3482521e-07 -0.0065339325 0 16433800 -0.0065339334 -0.0065339334 -5.5383434e-08 1.0895971e-07 6.4115851e-08 -3.3922586e-07 -0.0065339334 0 16433900 -0.0065339343 -0.0065339343 -5.182429e-08 1.1790339e-07 7.0069708e-08 -3.4344597e-07 -0.0065339343 0 16434000 -0.0065339353 -0.0065339353 -4.8387109e-08 1.2652203e-07 7.5807883e-08 -3.4749124e-07 -0.0065339353 0 16434100 -0.0065339362 -0.0065339362 -4.506763e-08 1.3482668e-07 8.1337681e-08 -3.5136725e-07 -0.0065339362 0 16434200 -0.0065339371 -0.0065339371 -4.1861739e-08 1.42828e-07 8.6666216e-08 -3.5507943e-07 -0.0065339371 0 16434300 -0.0065339381 -0.0065339381 -3.8765488e-08 1.5053626e-07 9.1800297e-08 -3.5863302e-07 -0.0065339381 0 16434400 -0.006533939 -0.006533939 -3.5775071e-08 1.5796139e-07 9.674653e-08 -3.6203313e-07 -0.006533939 0 16434500 -0.0065339399 -0.0065339399 -3.2886812e-08 1.6511299e-07 1.015113e-07 -3.6528472e-07 -0.0065339399 0 16434600 -0.0065339408 -0.0065339408 -3.0097173e-08 1.7200033e-07 1.0610075e-07 -3.6839259e-07 -0.0065339408 0 16434700 -0.0065339417 -0.0065339417 -2.7402762e-08 1.7863234e-07 1.1052081e-07 -3.7136143e-07 -0.0065339417 0 16434800 -0.0065339426 -0.0065339426 -2.4800298e-08 1.8501765e-07 1.1477722e-07 -3.7419576e-07 -0.0065339426 0 16434900 -0.0065339435 -0.0065339435 -2.2286609e-08 1.9116462e-07 1.1887552e-07 -3.7689997e-07 -0.0065339435 0 16435000 -0.0065339444 -0.0065339444 -1.9858664e-08 1.9708128e-07 1.2282106e-07 -3.7947834e-07 -0.0065339444 0 16435100 -0.0065339453 -0.0065339453 -1.7513509e-08 2.0277545e-07 1.2661901e-07 -3.8193498e-07 -0.0065339453 0 16435200 -0.0065339462 -0.0065339462 -1.5248333e-08 2.0825459e-07 1.3027434e-07 -3.8427392e-07 -0.0065339462 0 16435300 -0.0065339471 -0.0065339471 -1.3060386e-08 2.13526e-07 1.3379188e-07 -3.8649903e-07 -0.0065339471 0 16435400 -0.006533948 -0.006533948 -1.0947065e-08 2.1859666e-07 1.3717626e-07 -3.8861411e-07 -0.006533948 0 16435500 -0.0065339489 -0.0065339489 -8.9058038e-09 2.2347336e-07 1.40432e-07 -3.9062277e-07 -0.0065339489 0 16435600 -0.0065339498 -0.0065339498 -6.9341841e-09 2.2816262e-07 1.4356341e-07 -3.9252858e-07 -0.0065339498 0 16435700 -0.0065339507 -0.0065339507 -5.029831e-09 2.3267077e-07 1.465747e-07 -3.9433496e-07 -0.0065339507 0 16435800 -0.0065339516 -0.0065339516 -3.1904723e-09 2.3700389e-07 1.494699e-07 -3.9604521e-07 -0.0065339516 0 16435900 -0.0065339524 -0.0065339524 -1.4139093e-09 2.4116791e-07 1.5225293e-07 -3.9766257e-07 -0.0065339524 0 16436000 -0.0065339533 -0.0065339533 3.0195704e-10 2.4516848e-07 1.5492756e-07 -3.9919017e-07 -0.0065339533 0 16436100 -0.0065339542 -0.0065339542 1.9591857e-09 2.4901112e-07 1.5749744e-07 -4.0063101e-07 -0.0065339542 0 16436200 -0.006533955 -0.006533955 3.5597425e-09 2.5270114e-07 1.599661e-07 -4.0198801e-07 -0.006533955 0 16436300 -0.0065339559 -0.0065339559 5.1055244e-09 2.5624368e-07 1.6233692e-07 -4.0326403e-07 -0.0065339559 0 16436400 -0.0065339568 -0.0065339568 6.5983648e-09 2.5964366e-07 1.646132e-07 -4.0446176e-07 -0.0065339568 0 16436500 -0.0065339576 -0.0065339576 8.0400411e-09 2.6290592e-07 1.6679812e-07 -4.0558391e-07 -0.0065339576 0 16436600 -0.0065339585 -0.0065339585 9.4322524e-09 2.6603505e-07 1.6889473e-07 -4.0663302e-07 -0.0065339585 0 16436700 -0.0065339593 -0.0065339593 1.0776645e-08 2.6903553e-07 1.7090601e-07 -4.076116e-07 -0.0065339593 0 16436800 -0.0065339602 -0.0065339602 1.2074828e-08 2.7191169e-07 1.7283482e-07 -4.0852203e-07 -0.0065339602 0 16436900 -0.006533961 -0.006533961 1.3328328e-08 2.746677e-07 1.7468393e-07 -4.0936665e-07 -0.006533961 0 16437000 -0.0065339619 -0.0065339619 1.4538621e-08 2.7730759e-07 1.76456e-07 -4.1014772e-07 -0.0065339619 0 16437100 -0.0065339627 -0.0065339627 1.570714e-08 2.7983524e-07 1.7815362e-07 -4.1086744e-07 -0.0065339627 0 16437200 -0.0065339636 -0.0065339636 1.6835279e-08 2.8225444e-07 1.7977929e-07 -4.115279e-07 -0.0065339636 0 16437300 -0.0065339644 -0.0065339644 1.7924363e-08 2.8456883e-07 1.8133542e-07 -4.1213115e-07 -0.0065339644 0 16437400 -0.0065339652 -0.0065339652 1.8975683e-08 2.867819e-07 1.8282432e-07 -4.1267917e-07 -0.0065339652 0 16437500 -0.0065339661 -0.0065339661 1.9990483e-08 2.8889705e-07 1.8424827e-07 -4.1317388e-07 -0.0065339661 0 16437600 -0.0065339669 -0.0065339669 2.0969968e-08 2.9091759e-07 1.8560943e-07 -4.1361712e-07 -0.0065339669 0 16437700 -0.0065339677 -0.0065339677 2.1915297e-08 2.9284668e-07 1.8690992e-07 -4.140107e-07 -0.0065339677 0 16437800 -0.0065339686 -0.0065339686 2.2827592e-08 2.9468738e-07 1.8815174e-07 -4.1435635e-07 -0.0065339686 0 16437900 -0.0065339694 -0.0065339694 2.3707942e-08 2.9644267e-07 1.8933689e-07 -4.1465573e-07 -0.0065339694 0 16438000 -0.0065339702 -0.0065339702 2.4557381e-08 2.981154e-07 1.9046723e-07 -4.1491049e-07 -0.0065339702 0 16438100 -0.006533971 -0.006533971 2.5376929e-08 2.9970834e-07 1.9154463e-07 -4.1512218e-07 -0.006533971 0 16438200 -0.0065339718 -0.0065339718 2.6167555e-08 3.0122415e-07 1.9257084e-07 -4.1529233e-07 -0.0065339718 0 16438300 -0.0065339727 -0.0065339727 2.6930223e-08 3.0266547e-07 1.9354759e-07 -4.1542239e-07 -0.0065339727 0 16438400 -0.0065339735 -0.0065339735 2.7665813e-08 3.0403473e-07 1.9447651e-07 -4.155138e-07 -0.0065339735 0 16438500 -0.0065339743 -0.0065339743 2.837522e-08 3.0533438e-07 1.9535922e-07 -4.1556794e-07 -0.0065339743 0 16438600 -0.0065339751 -0.0065339751 2.9059319e-08 3.0656678e-07 1.9619729e-07 -4.1558612e-07 -0.0065339751 0 16438700 -0.0065339759 -0.0065339759 2.9718905e-08 3.0773417e-07 1.9699219e-07 -4.1556964e-07 -0.0065339759 0 16438800 -0.0065339767 -0.0065339767 3.0354773e-08 3.088387e-07 1.9774535e-07 -4.1551973e-07 -0.0065339767 0 16438900 -0.0065339775 -0.0065339775 3.096771e-08 3.0988253e-07 1.984582e-07 -4.154376e-07 -0.0065339775 0 16439000 -0.0065339783 -0.0065339783 3.1558442e-08 3.1086767e-07 1.9913207e-07 -4.1532442e-07 -0.0065339783 0 16439100 -0.0065339791 -0.0065339791 3.2127708e-08 3.1179612e-07 1.997683e-07 -4.151813e-07 -0.0065339791 0 16439200 -0.0065339799 -0.0065339799 3.2676177e-08 3.1266976e-07 2.0036812e-07 -4.1500934e-07 -0.0065339799 0 16439300 -0.0065339807 -0.0065339807 3.3204527e-08 3.1349043e-07 2.0093275e-07 -4.148096e-07 -0.0065339807 0 16439400 -0.0065339815 -0.0065339815 3.371342e-08 3.1425994e-07 2.014634e-07 -4.1458308e-07 -0.0065339815 0 16439500 -0.0065339822 -0.0065339822 3.4203466e-08 3.1497999e-07 2.0196118e-07 -4.1433077e-07 -0.0065339822 0 16439600 -0.006533983 -0.006533983 3.4675284e-08 3.1565226e-07 2.0242721e-07 -4.1405362e-07 -0.006533983 0 16439700 -0.0065339838 -0.0065339838 3.5129458e-08 3.1627836e-07 2.0286257e-07 -4.1375255e-07 -0.0065339838 0 16439800 -0.0065339846 -0.0065339846 3.556656e-08 3.1685986e-07 2.0326827e-07 -4.1342845e-07 -0.0065339846 0 16439900 -0.0065339854 -0.0065339854 3.5987119e-08 3.1739823e-07 2.0364532e-07 -4.1308219e-07 -0.0065339854 0 16440000 -0.0065339861 -0.0065339861 3.6391689e-08 3.1789497e-07 2.0399468e-07 -4.1271459e-07 -0.0065339861 0 16440100 -0.0065339869 -0.0065339869 3.6780768e-08 3.1835146e-07 2.043173e-07 -4.1232645e-07 -0.0065339869 0 16440200 -0.0065339877 -0.0065339877 3.7154855e-08 3.1876907e-07 2.0461406e-07 -4.1191856e-07 -0.0065339877 0 16440300 -0.0065339885 -0.0065339885 3.7514434e-08 3.1914912e-07 2.0488585e-07 -4.1149167e-07 -0.0065339885 0 16440400 -0.0065339892 -0.0065339892 3.7859962e-08 3.1949289e-07 2.051335e-07 -4.110465e-07 -0.0065339892 0 16440500 -0.00653399 -0.00653399 3.8191902e-08 3.1980162e-07 2.0535785e-07 -4.1058376e-07 -0.00653399 0 16440600 -0.0065339908 -0.0065339908 3.8510667e-08 3.2007647e-07 2.0555966e-07 -4.1010413e-07 -0.0065339908 0 16440700 -0.0065339915 -0.0065339915 3.8816698e-08 3.2031864e-07 2.0573972e-07 -4.0960826e-07 -0.0065339915 0 16440800 -0.0065339923 -0.0065339923 3.9110384e-08 3.205292e-07 2.0589875e-07 -4.0909679e-07 -0.0065339923 0 16440900 -0.006533993 -0.006533993 3.9392131e-08 3.2070924e-07 2.0603748e-07 -4.0857033e-07 -0.006533993 0 16441000 -0.0065339938 -0.0065339938 3.9662311e-08 3.2085983e-07 2.0615659e-07 -4.0802949e-07 -0.0065339938 0 16441100 -0.0065339945 -0.0065339945 3.9921296e-08 3.2098195e-07 2.0625676e-07 -4.0747482e-07 -0.0065339945 0 16441200 -0.0065339953 -0.0065339953 4.0169445e-08 3.210766e-07 2.0633863e-07 -4.0690689e-07 -0.0065339953 0 16441300 -0.006533996 -0.006533996 4.04071e-08 3.211447e-07 2.0640283e-07 -4.0632623e-07 -0.006533996 0 16441303 -0.0065339961 -0.0065339961 4.041407e-08 3.2114634e-07 2.0640449e-07 -4.0630863e-07 -0.0065339961 0 Loop time of 46.8556 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653390830269 -0.00653399605414 -0.00653399606162 Force two-norm initial, final = 6.34916e-06 2.73397e-06 Force max component initial, final = 5.35296e-06 4.90859e-07 Final line search alpha, max atom move = 1 4.90859e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.268 | 42.268 | 42.268 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0471 | 1.0471 | 1.0471 | 0.0 | 2.23 Output | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.01 Modify | 0.031774 | 0.031774 | 0.031774 | 0.0 | 0.07 Other | | 3.505 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16441303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16441303 -0.0065350279 -0.0065350279 -0.0015396489 0.00084021193 -0.00024848099 -0.0052106777 -0.0065350279 0 16441400 -0.0065350304 -0.0065350304 -1.0033201e-06 4.1627517e-07 -2.4028624e-06 -1.023373e-06 -0.0065350304 0 16441500 -0.0065350317 -0.0065350317 -9.6615651e-07 -2.2050089e-06 -1.5577996e-06 8.6433895e-07 -0.0065350317 0 16441600 -0.0065350329 -0.0065350329 -9.3654279e-07 -2.1435159e-06 -1.5065113e-06 8.4039879e-07 -0.0065350329 0 16441700 -0.0065350341 -0.0065350341 -9.0795738e-07 -2.0788533e-06 -1.4610604e-06 8.1604155e-07 -0.0065350341 0 16441800 -0.0065350353 -0.0065350353 -8.8035834e-07 -2.0161189e-06 -1.4169974e-06 7.9204125e-07 -0.0065350353 0 16441900 -0.0065350364 -0.0065350364 -8.5370649e-07 -1.9552654e-06 -1.3742654e-06 7.6841133e-07 -0.0065350364 0 16442000 -0.0065350375 -0.0065350375 -8.2796451e-07 -1.8962342e-06 -1.3328222e-06 7.4516291e-07 -0.0065350375 0 16442100 -0.0065350385 -0.0065350385 -8.0309671e-07 -1.8389685e-06 -1.292627e-06 7.2230532e-07 -0.0065350385 0 16442200 -0.0065350396 -0.0065350396 -7.7906907e-07 -1.7834133e-06 -1.2536402e-06 6.9984622e-07 -0.0065350396 0 16442300 -0.0065350406 -0.0065350406 -7.5584906e-07 -1.7295153e-06 -1.2158236e-06 6.777917e-07 -0.0065350406 0 16442400 -0.0065350416 -0.0065350416 -7.3340562e-07 -1.677223e-06 -1.1791404e-06 6.5614649e-07 -0.0065350416 0 16442500 -0.0065350426 -0.0065350426 -7.1170904e-07 -1.6264864e-06 -1.1435547e-06 6.3491402e-07 -0.0065350426 0 16442600 -0.0065350435 -0.0065350435 -6.9073094e-07 -1.5772573e-06 -1.1090321e-06 6.1409659e-07 -0.0065350435 0 16442700 -0.0065350444 -0.0065350444 -6.7044417e-07 -1.5294889e-06 -1.075539e-06 5.9369542e-07 -0.0065350444 0 16442800 -0.0065350453 -0.0065350453 -6.5082277e-07 -1.4831359e-06 -1.0430432e-06 5.7371078e-07 -0.0065350453 0 16442900 -0.0065350462 -0.0065350462 -6.3184186e-07 -1.4381543e-06 -1.0115134e-06 5.5414211e-07 -0.0065350462 0 16443000 -0.0065350471 -0.0065350471 -6.1347767e-07 -1.3945018e-06 -9.8091929e-07 5.3498804e-07 -0.0065350471 0 16443100 -0.0065350479 -0.0065350479 -5.957074e-07 -1.3521371e-06 -9.512316e-07 5.1624652e-07 -0.0065350479 0 16443200 -0.0065350487 -0.0065350487 -5.7850925e-07 -1.3110206e-06 -9.2242202e-07 4.9791485e-07 -0.0065350487 0 16443300 -0.0065350496 -0.0065350496 -5.618623e-07 -1.2711136e-06 -8.9446313e-07 4.7998978e-07 -0.0065350496 0 16443400 -0.0065350504 -0.0065350504 -5.4574652e-07 -1.2323787e-06 -8.6732843e-07 4.624676e-07 -0.0065350504 0 16443500 -0.0065350511 -0.0065350511 -5.3014273e-07 -1.19478e-06 -8.4099225e-07 4.4534407e-07 -0.0065350511 0 16443600 -0.0065350519 -0.0065350519 -5.1503249e-07 -1.1582823e-06 -8.1542976e-07 4.286146e-07 -0.0065350519 0 16443700 -0.0065350527 -0.0065350527 -5.0039813e-07 -1.1228517e-06 -7.9061694e-07 4.1227429e-07 -0.0065350527 0 16443800 -0.0065350534 -0.0065350534 -4.8622273e-07 -1.0884556e-06 -7.6653052e-07 3.9631788e-07 -0.0065350534 0 16443900 -0.0065350542 -0.0065350542 -4.7249003e-07 -1.0550619e-06 -7.4314804e-07 3.8073988e-07 -0.0065350542 0 16444000 -0.0065350549 -0.0065350549 -4.5918441e-07 -1.0226401e-06 -7.2044768e-07 3.6553454e-07 -0.0065350549 0 16444100 -0.0065350556 -0.0065350556 -4.462909e-07 -9.9116026e-07 -6.9840839e-07 3.5069594e-07 -0.0065350556 0 16444200 -0.0065350563 -0.0065350563 -4.3379509e-07 -9.6059354e-07 -6.7700975e-07 3.3621802e-07 -0.0065350563 0 16444300 -0.006535057 -0.006535057 -4.2168317e-07 -9.3091201e-07 -6.5623205e-07 3.2209454e-07 -0.006535057 0 16444400 -0.0065350577 -0.0065350577 -4.0994187e-07 -9.0208861e-07 -6.3605616e-07 3.0831916e-07 -0.0065350577 0 16444500 -0.0065350584 -0.0065350584 -3.9855839e-07 -8.7409712e-07 -6.1646357e-07 2.9488551e-07 -0.0065350584 0 16444600 -0.0065350591 -0.0065350591 -3.8752051e-07 -8.4691218e-07 -5.9743641e-07 2.8178706e-07 -0.0065350591 0 16444700 -0.0065350597 -0.0065350597 -3.768164e-07 -8.2050919e-07 -5.7895731e-07 2.690173e-07 -0.0065350597 0 16444800 -0.0065350604 -0.0065350604 -3.6643473e-07 -7.9486437e-07 -5.6100953e-07 2.5656971e-07 -0.0065350604 0 16444900 -0.0065350611 -0.0065350611 -3.5636458e-07 -7.6995463e-07 -5.435768e-07 2.4443768e-07 -0.0065350611 0 16445000 -0.0065350617 -0.0065350617 -3.4659546e-07 -7.4575768e-07 -5.266434e-07 2.3261469e-07 -0.0065350617 0 16445100 -0.0065350623 -0.0065350623 -3.3711727e-07 -7.2225188e-07 -5.1019411e-07 2.2109418e-07 -0.0065350623 0 16445200 -0.006535063 -0.006535063 -3.2792029e-07 -6.9941629e-07 -4.9421421e-07 2.0986964e-07 -0.006535063 0 16445300 -0.0065350636 -0.0065350636 -3.1899515e-07 -6.7723063e-07 -4.786894e-07 1.9893458e-07 -0.0065350636 0 16445400 -0.0065350642 -0.0065350642 -3.1033284e-07 -6.5567524e-07 -4.6360588e-07 1.882826e-07 -0.0065350642 0 16445500 -0.0065350648 -0.0065350648 -3.0192469e-07 -6.3473111e-07 -4.4895027e-07 1.779073e-07 -0.0065350648 0 16445600 -0.0065350655 -0.0065350655 -2.9376235e-07 -6.1437981e-07 -4.3470963e-07 1.6780239e-07 -0.0065350655 0 16445700 -0.0065350661 -0.0065350661 -2.8583775e-07 -5.9460347e-07 -4.2087138e-07 1.5796162e-07 -0.0065350661 0 16445800 -0.0065350667 -0.0065350667 -2.7814313e-07 -5.7538482e-07 -4.0742342e-07 1.4837884e-07 -0.0065350667 0 16445900 -0.0065350673 -0.0065350673 -2.7067103e-07 -5.5670709e-07 -3.9435395e-07 1.3904796e-07 -0.0065350673 0 16446000 -0.0065350679 -0.0065350679 -2.6341423e-07 -5.3855407e-07 -3.8165161e-07 1.2996299e-07 -0.0065350679 0 16446100 -0.0065350684 -0.0065350684 -2.5636578e-07 -5.2091002e-07 -3.6930534e-07 1.2111804e-07 -0.0065350684 0 16446200 -0.006535069 -0.006535069 -2.4951898e-07 -5.0375975e-07 -3.5730448e-07 1.1250728e-07 -0.006535069 0 16446300 -0.0065350696 -0.0065350696 -2.4286738e-07 -4.8708848e-07 -3.4563867e-07 1.0412502e-07 -0.0065350696 0 16446400 -0.0065350702 -0.0065350702 -2.3640473e-07 -4.7088192e-07 -3.3429789e-07 9.5965629e-08 -0.0065350702 0 16446500 -0.0065350708 -0.0065350708 -2.3012504e-07 -4.5512627e-07 -3.2327245e-07 8.8023605e-08 -0.0065350708 0 16446600 -0.0065350713 -0.0065350713 -2.2402249e-07 -4.3980806e-07 -3.1255293e-07 8.0293524e-08 -0.0065350713 0 16446700 -0.0065350719 -0.0065350719 -2.180915e-07 -4.2491435e-07 -3.0213023e-07 7.2770074e-08 -0.0065350719 0 16446800 -0.0065350725 -0.0065350725 -2.1232667e-07 -4.1043253e-07 -2.9199554e-07 6.5448063e-08 -0.0065350725 0 16446900 -0.006535073 -0.006535073 -2.0672276e-07 -3.963504e-07 -2.8214029e-07 5.8322393e-08 -0.006535073 0 16447000 -0.0065350736 -0.0065350736 -2.0127477e-07 -3.8265614e-07 -2.7255622e-07 5.1388043e-08 -0.0065350736 0 16447100 -0.0065350741 -0.0065350741 -1.9597781e-07 -3.6933829e-07 -2.6323529e-07 4.4640144e-08 -0.0065350741 0 16447200 -0.0065350747 -0.0065350747 -1.9082722e-07 -3.563858e-07 -2.5416977e-07 3.8073914e-08 -0.0065350747 0 16447300 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-8.5327876e-08 -0.0065350887 0 16450000 -0.0065350892 -0.0065350892 -9.1163508e-08 -1.0619153e-07 -7.8940789e-08 -8.8358204e-08 -0.0065350892 0 16450100 -0.0065350897 -0.0065350897 -8.8783129e-08 -1.0026144e-07 -7.4782739e-08 -9.1305206e-08 -0.0065350897 0 16450200 -0.0065350902 -0.0065350902 -8.646214e-08 -9.4483943e-08 -7.0731328e-08 -9.4171148e-08 -0.0065350902 0 16450300 -0.0065350907 -0.0065350907 -8.4198856e-08 -8.8854794e-08 -6.6783593e-08 -9.6958181e-08 -0.0065350907 0 16450400 -0.0065350912 -0.0065350912 -8.1991662e-08 -8.336989e-08 -6.2936648e-08 -9.9668447e-08 -0.0065350912 0 16450500 -0.0065350917 -0.0065350917 -7.983897e-08 -7.8025227e-08 -5.9187718e-08 -1.0230397e-07 -0.0065350917 0 16450600 -0.0065350922 -0.0065350922 -7.7739259e-08 -7.281692e-08 -5.5534078e-08 -1.0486678e-07 -0.0065350922 0 16450700 -0.0065350926 -0.0065350926 -7.5691048e-08 -6.7741218e-08 -5.1973121e-08 -1.073588e-07 -0.0065350926 0 16450800 -0.0065350931 -0.0065350931 -7.3692892e-08 -6.2794464e-08 -4.8502273e-08 -1.0978194e-07 -0.0065350931 0 16450900 -0.0065350936 -0.0065350936 -7.1743432e-08 -5.7973147e-08 -4.5119101e-08 -1.1213805e-07 -0.0065350936 0 16451000 -0.0065350941 -0.0065350941 -6.984128e-08 -5.3273789e-08 -4.1821169e-08 -1.1442888e-07 -0.0065350941 0 16451100 -0.0065350946 -0.0065350946 -6.7985148e-08 -4.8693074e-08 -3.8606161e-08 -1.1665621e-07 -0.0065350946 0 16451200 -0.006535095 -0.006535095 -6.6173773e-08 -4.4227768e-08 -3.5471828e-08 -1.1882172e-07 -0.006535095 0 16451300 -0.0065350955 -0.0065350955 -6.4405921e-08 -3.9874742e-08 -3.2415964e-08 -1.2092706e-07 -0.0065350955 0 16451303 -0.0065350955 -0.0065350955 -6.4353545e-08 -3.9745851e-08 -3.2325477e-08 -1.2098931e-07 -0.0065350955 0 Loop time of 46.706 on 1 procs for 10000 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065350279323 -0.00653509551925 -0.006535095524 Force two-norm initial, final = 1.44703e-05 2.17994e-06 Force max component initial, final = 1.38033e-05 4.01702e-07 Final line search alpha, max atom move = 1 4.01702e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.778 | 41.778 | 41.778 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3429 | 1.3429 | 1.3429 | 0.0 | 2.88 Output | 0.024267 | 0.024267 | 0.024267 | 0.0 | 0.05 Modify | 0.13353 | 0.13353 | 0.13353 | 0.0 | 0.29 Other | | 3.428 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16451303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16451303 -0.0065367874 -0.0065367874 -0.0025184631 0.0013087641 -0.00045372981 -0.0084104235 -0.0065367874 0 16451400 -0.0065367926 -0.0065367926 -1.7127548e-06 7.730974e-07 -4.0965916e-06 -1.8147704e-06 -0.0065367926 0 16451500 -0.0065367948 -0.0065367948 -1.6534491e-06 -3.5345696e-06 -2.7121337e-06 1.2863559e-06 -0.0065367948 0 16451600 -0.0065367969 -0.0065367969 -1.6056646e-06 -3.4509729e-06 -2.6342919e-06 1.2682709e-06 -0.0065367969 0 16451700 -0.0065367988 -0.0065367988 -1.5595454e-06 -3.3614484e-06 -2.5656882e-06 1.2485004e-06 -0.0065367988 0 16451800 -0.0065368007 -0.0065368007 -1.5150215e-06 -3.2744079e-06 -2.499046e-06 1.2283894e-06 -0.0065368007 0 16451900 -0.0065368026 -0.0065368026 -1.4720278e-06 -3.1898001e-06 -2.4342856e-06 1.2080024e-06 -0.0065368026 0 16452000 -0.0065368043 -0.0065368043 -1.4305022e-06 -3.1075539e-06 -2.3713508e-06 1.1873982e-06 -0.0065368043 0 16452100 -0.006536806 -0.006536806 -1.3903856e-06 -3.0276005e-06 -2.310187e-06 1.1666307e-06 -0.006536806 0 16452200 -0.0065368076 -0.0065368076 -1.3516217e-06 -2.9498728e-06 -2.2507415e-06 1.1457491e-06 -0.0065368076 0 16452300 -0.0065368092 -0.0065368092 -1.3141568e-06 -2.8743058e-06 -2.192963e-06 1.1247984e-06 -0.0065368092 0 16452400 -0.0065368107 -0.0065368107 -1.2779396e-06 -2.8008367e-06 -2.136802e-06 1.1038198e-06 -0.0065368107 0 16452500 -0.0065368121 -0.0065368121 -1.2429214e-06 -2.7294043e-06 -2.0822106e-06 1.0828507e-06 -0.0065368121 0 16452600 -0.0065368135 -0.0065368135 -1.2090554e-06 -2.6599491e-06 -2.029142e-06 1.0619251e-06 -0.0065368135 0 16452700 -0.0065368148 -0.0065368148 -1.1762971e-06 -2.5924138e-06 -1.9775512e-06 1.0410738e-06 -0.0065368148 0 16452800 -0.0065368161 -0.0065368161 -1.144604e-06 -2.5267424e-06 -1.9273945e-06 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-0.0065368625 -0.0065368625 -1.8660454e-07 -3.8277503e-07 -2.9393531e-07 1.1689671e-07 -0.0065368625 0 16461000 -0.0065368629 -0.0065368629 -1.8318834e-07 -3.7465425e-07 -2.8775131e-07 1.1284055e-07 -0.0065368629 0 16461100 -0.0065368632 -0.0065368632 -1.7984814e-07 -3.6671354e-07 -2.8170424e-07 1.0887336e-07 -0.0065368632 0 16461200 -0.0065368635 -0.0065368635 -1.7658195e-07 -3.5894831e-07 -2.7579059e-07 1.0499305e-07 -0.0065368635 0 16461300 -0.0065368638 -0.0065368638 -1.7338782e-07 -3.5135404e-07 -2.7000695e-07 1.0119753e-07 -0.0065368638 0 16461303 -0.0065368639 -0.0065368639 -1.7329309e-07 -3.5112881e-07 -2.6983541e-07 1.0108495e-07 -0.0065368639 0 Loop time of 46.7377 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653678737347 -0.00653686384688 -0.00653686385011 Force two-norm initial, final = 2.30877e-05 1.79644e-06 Force max component initial, final = 2.22768e-05 3.25956e-07 Final line search alpha, max atom move = 1 3.25956e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.392 | 42.392 | 42.392 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1852 | 1.1852 | 1.1852 | 0.0 | 2.54 Output | 0.0034659 | 0.0034659 | 0.0034659 | 0.0 | 0.01 Modify | 0.072031 | 0.072031 | 0.072031 | 0.0 | 0.15 Other | | 3.085 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16461303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16461303 -0.0065390516 -0.0065390516 -0.0032451314 0.0012643411 -0.00065026673 -0.010349469 -0.0065390516 0 16461400 -0.0065390598 -0.0065390598 -2.3766358e-06 5.3274743e-07 -5.1387564e-06 -2.5238984e-06 -0.0065390598 0 16461500 -0.0065390634 -0.0065390634 -2.29735e-06 -4.4031752e-06 -3.7931748e-06 1.3042999e-06 -0.0065390634 0 16461600 -0.0065390669 -0.0065390669 -2.2320812e-06 -4.3060526e-06 -3.6934525e-06 1.3032615e-06 -0.0065390669 0 16461700 -0.0065390702 -0.0065390702 -2.1691249e-06 -4.20229e-06 -3.6040982e-06 1.2990134e-06 -0.0065390702 0 16461800 -0.0065390734 -0.0065390734 -2.1083807e-06 -4.1012799e-06 -3.5171794e-06 1.2933172e-06 -0.0065390734 0 16461900 -0.0065390764 -0.0065390764 -2.0497558e-06 -4.002969e-06 -3.4326037e-06 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-0.0065391611 -0.0065391611 -2.9726645e-07 -6.2509271e-07 -5.3622583e-07 2.695192e-07 -0.0065391611 0 16471000 -0.0065391615 -0.0065391615 -2.9246641e-07 -6.1462833e-07 -5.2726761e-07 2.6449671e-07 -0.0065391615 0 16471100 -0.0065391618 -0.0065391618 -2.8776945e-07 -6.0438459e-07 -5.1849817e-07 2.5957441e-07 -0.0065391618 0 16471200 -0.0065391621 -0.0065391621 -2.8317291e-07 -5.9435605e-07 -5.0991282e-07 2.5475013e-07 -0.0065391621 0 16471300 -0.0065391624 -0.0065391624 -2.7867417e-07 -5.8453729e-07 -5.0150697e-07 2.5002175e-07 -0.0065391624 0 16471303 -0.0065391624 -0.0065391624 -2.7854069e-07 -5.8424592e-07 -5.0125752e-07 2.4988137e-07 -0.0065391624 0 Loop time of 46.8661 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653905156758 -0.00653916239699 -0.00653916240004 Force two-norm initial, final = 2.83627e-05 1.74448e-06 Force max component initial, final = 2.74073e-05 2.60789e-07 Final line search alpha, max atom move = 1 2.60789e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.084 | 42.084 | 42.084 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94608 | 0.94608 | 0.94608 | 0.0 | 2.02 Output | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 0.01 Modify | 0.031776 | 0.031776 | 0.031776 | 0.0 | 0.07 Other | | 3.801 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16471303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16471303 -0.0065415778 -0.0065415778 -0.0035579548 0.0019095536 -0.00029885623 -0.012284562 -0.0065415778 0 16471400 -0.0065415898 -0.0065415898 -2.916955e-06 1.2841454e-06 -6.1823106e-06 -3.8526999e-06 -0.0065415898 0 16471500 -0.0065415952 -0.0065415952 -2.8223139e-06 -4.6881537e-06 -4.741502e-06 9.6271393e-07 -0.0065415952 0 16471600 -0.0065416003 -0.0065416003 -2.7436289e-06 -4.5923088e-06 -4.6243352e-06 9.8575718e-07 -0.0065416003 0 16471700 -0.0065416053 -0.0065416053 -2.6677476e-06 -4.4879202e-06 -4.5191692e-06 1.0038465e-06 -0.0065416053 0 16471800 -0.00654161 -0.00654161 -2.5945461e-06 -4.386191e-06 -4.4167369e-06 1.0192897e-06 -0.00654161 0 16471900 -0.0065416145 -0.0065416145 -2.5239104e-06 -4.2870768e-06 -4.316937e-06 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-1.9844892e-06 -1.9982233e-06 8.0558343e-07 -0.0065417017 0 16475600 -0.0065417029 -0.0065417029 -1.036901e-06 -1.9455453e-06 -1.9590048e-06 7.9384704e-07 -0.0065417029 0 16475700 -0.0065417042 -0.0065417042 -1.0153652e-06 -1.9075377e-06 -1.9207292e-06 7.8217117e-07 -0.0065417042 0 16475800 -0.0065417053 -0.0065417053 -9.9441586e-07 -1.8704419e-06 -1.8833718e-06 7.7056611e-07 -0.0065417053 0 16475900 -0.0065417065 -0.0065417065 -9.7403376e-07 -1.834234e-06 -1.8469085e-06 7.5904124e-07 -0.0065417065 0 16476000 -0.0065417076 -0.0065417076 -9.5420053e-07 -1.7988907e-06 -1.811316e-06 7.4760505e-07 -0.0065417076 0 16476100 -0.0065417087 -0.0065417087 -9.3489846e-07 -1.7643893e-06 -1.7765713e-06 7.362652e-07 -0.0065417087 0 16476200 -0.0065417098 -0.0065417098 -9.1611052e-07 -1.7307078e-06 -1.7426523e-06 7.2502859e-07 -0.0065417098 0 16476300 -0.0065417109 -0.0065417109 -8.9782031e-07 -1.6978248e-06 -1.7095375e-06 7.1390138e-07 -0.0065417109 0 16476400 -0.0065417119 -0.0065417119 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-0.0065417201 -7.39089e-07 -1.4085902e-06 -1.4182648e-06 6.0958791e-07 -0.0065417201 0 16477400 -0.0065417209 -0.0065417209 -7.2534839e-07 -1.3832307e-06 -1.3927268e-06 5.9991239e-07 -0.0065417209 0 16477500 -0.0065417217 -0.0065417217 -7.1194958e-07 -1.3584536e-06 -1.3677753e-06 5.9038021e-07 -0.0065417217 0 16477600 -0.0065417225 -0.0065417225 -6.9888235e-07 -1.3342438e-06 -1.3433951e-06 5.8099181e-07 -0.0065417225 0 16477700 -0.0065417233 -0.0065417233 -6.8613687e-07 -1.3105866e-06 -1.3195715e-06 5.7174745e-07 -0.0065417233 0 16477800 -0.006541724 -0.006541724 -6.737036e-07 -1.2874678e-06 -1.2962901e-06 5.6264716e-07 -0.006541724 0 16477900 -0.0065417247 -0.0065417247 -6.6157339e-07 -1.2648737e-06 -1.2735371e-06 5.5369071e-07 -0.0065417247 0 16478000 -0.0065417255 -0.0065417255 -6.4973734e-07 -1.2427908e-06 -1.251299e-06 5.4487776e-07 -0.0065417255 0 16478100 -0.0065417262 -0.0065417262 -6.3818688e-07 -1.221206e-06 -1.2295624e-06 5.3620773e-07 -0.0065417262 0 16478200 -0.0065417269 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16480000 -0.0065417374 -0.0065417374 -4.6343453e-07 -8.9066976e-07 -8.9670958e-07 3.9707574e-07 -0.0065417374 0 16480100 -0.0065417379 -0.0065417379 -4.5616903e-07 -8.767776e-07 -8.8272042e-07 3.9099094e-07 -0.0065417379 0 16480200 -0.0065417384 -0.0065417384 -4.4906154e-07 -8.6317711e-07 -8.6902502e-07 3.8501751e-07 -0.0065417384 0 16480300 -0.0065417389 -0.0065417389 -4.4210787e-07 -8.4986109e-07 -8.5561611e-07 3.7915361e-07 -0.0065417389 0 16480400 -0.0065417394 -0.0065417394 -4.3530396e-07 -8.3682256e-07 -8.4248665e-07 3.7339734e-07 -0.0065417394 0 16480500 -0.0065417398 -0.0065417398 -4.2864585e-07 -8.2405468e-07 -8.2962978e-07 3.677469e-07 -0.0065417398 0 16480600 -0.0065417403 -0.0065417403 -4.2212974e-07 -8.1155083e-07 -8.170388e-07 3.6220042e-07 -0.0065417403 0 16480700 -0.0065417407 -0.0065417407 -4.157519e-07 -7.9930453e-07 -8.0470722e-07 3.5675606e-07 -0.0065417407 0 16480800 -0.0065417412 -0.0065417412 -4.0950873e-07 -7.8730951e-07 -7.9262871e-07 3.5141202e-07 -0.0065417412 0 16480900 -0.0065417416 -0.0065417416 -4.0339675e-07 -7.7555965e-07 -7.8079708e-07 3.4616649e-07 -0.0065417416 0 16481000 -0.0065417421 -0.0065417421 -3.9741258e-07 -7.64049e-07 -7.6920638e-07 3.4101764e-07 -0.0065417421 0 16481100 -0.0065417425 -0.0065417425 -3.9155291e-07 -7.5277173e-07 -7.5785072e-07 3.3596371e-07 -0.0065417425 0 16481200 -0.0065417429 -0.0065417429 -3.8581458e-07 -7.4172222e-07 -7.4672444e-07 3.3100293e-07 -0.0065417429 0 16481300 -0.0065417433 -0.0065417433 -3.8019447e-07 -7.3089497e-07 -7.35822e-07 3.2613357e-07 -0.0065417433 0 16481303 -0.0065417434 -0.0065417434 -3.8002766e-07 -7.3057353e-07 -7.3549833e-07 3.2598888e-07 -0.0065417434 0 Loop time of 46.7622 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654157779436 -0.00654174334827 -0.00654174335242 Force two-norm initial, final = 3.37883e-05 2.0357e-06 Force max component initial, final = 3.25232e-05 4.33037e-07 Final line search alpha, max atom move = 1 4.33037e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.184 | 42.184 | 42.184 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1841 | 1.1841 | 1.1841 | 0.0 | 2.53 Output | 0.019784 | 0.019784 | 0.019784 | 0.0 | 0.04 Modify | 0.011234 | 0.011234 | 0.011234 | 0.0 | 0.02 Other | | 3.364 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16481303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16481303 -0.0065446705 -0.0065446705 -0.0042747836 0.0019821901 -0.00068127606 -0.014125265 -0.0065446705 0 16481400 -0.0065446867 -0.0065446867 -3.4106199e-06 2.6695762e-06 -7.680113e-06 -5.2213227e-06 -0.0065446867 0 16481500 -0.0065446943 -0.0065446943 -3.3023155e-06 -4.5292159e-06 -5.7332859e-06 3.5555515e-07 -0.0065446943 0 16481600 -0.0065447015 -0.0065447015 -3.211376e-06 -4.4440399e-06 -5.5981645e-06 4.0807639e-07 -0.0065447015 0 16481700 -0.0065447085 -0.0065447085 -3.1237014e-06 -4.3474515e-06 -5.4774861e-06 4.5383339e-07 -0.0065447085 0 16481800 -0.0065447152 -0.0065447152 -3.0391455e-06 -4.2532545e-06 -5.3598041e-06 4.956221e-07 -0.0065447152 0 16481900 -0.0065447216 -0.0065447216 -2.9575744e-06 -4.1614186e-06 -5.2450077e-06 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-0.0065449108 0 16490900 -0.0065449115 -0.0065449115 -5.0787606e-07 -8.310213e-07 -1.0484106e-06 3.5580371e-07 -0.0065449115 0 16491000 -0.0065449122 -0.0065449122 -5.008217e-07 -8.1960943e-07 -1.0339732e-06 3.511175e-07 -0.0065449122 0 16491100 -0.0065449129 -0.0065449129 -4.939104e-07 -8.0842186e-07 -1.0198199e-06 3.4651059e-07 -0.0065449129 0 16491200 -0.0065449136 -0.0065449136 -4.8713855e-07 -7.974533e-07 -1.0059442e-06 3.4198185e-07 -0.0065449136 0 16491300 -0.0065449142 -0.0065449142 -4.8050263e-07 -7.8669862e-07 -9.9233946e-07 3.3753018e-07 -0.0065449142 0 16491303 -0.0065449143 -0.0065449143 -4.8030562e-07 -7.8637923e-07 -9.9193544e-07 3.3739781e-07 -0.0065449143 0 Loop time of 44.7039 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654467048834 -0.00654491424868 -0.00654491425529 Force two-norm initial, final = 3.8847e-05 2.5722e-06 Force max component initial, final = 3.73851e-05 6.1312e-07 Final line search alpha, max atom move = 1 6.1312e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.381 | 40.381 | 40.381 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2739 | 1.2739 | 1.2739 | 0.0 | 2.85 Output | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.04 Modify | 0.072187 | 0.072187 | 0.072187 | 0.0 | 0.16 Other | | 2.957 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16491303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16491303 -0.0065480412 -0.0065480412 -0.0045117154 0.0024833903 -0.00068917127 -0.015329365 -0.0065480412 0 16491400 -0.0065480612 -0.0065480612 -3.7018094e-06 4.7699618e-06 -9.1699737e-06 -6.7054162e-06 -0.0065480612 0 16491500 -0.0065480708 -0.0065480708 -3.5867275e-06 -3.7572626e-06 -6.5832514e-06 -4.1966836e-07 -0.0065480708 0 16491600 -0.0065480801 -0.0065480801 -3.4892885e-06 -3.6941579e-06 -6.4339997e-06 -3.3970788e-07 -0.0065480801 0 16491700 -0.006548089 -0.006548089 -3.3953647e-06 -3.6162424e-06 -6.3018143e-06 -2.6803745e-07 -0.006548089 0 16491800 -0.0065480976 -0.0065480976 -3.3047969e-06 -3.540247e-06 -6.1727756e-06 -2.013681e-07 -0.0065480976 0 16491900 -0.0065481059 -0.0065481059 -3.2174403e-06 -3.466159e-06 -6.0467659e-06 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-0.0065483666 -5.9128296e-07 -7.4827563e-07 -1.3089771e-06 2.8340387e-07 -0.0065483666 0 16501000 -0.0065483676 -0.0065483676 -5.8357156e-07 -7.3864115e-07 -1.2919711e-06 2.7989758e-07 -0.0065483676 0 16501100 -0.0065483687 -0.0065483687 -5.7601255e-07 -7.291905e-07 -1.275291e-06 2.764438e-07 -0.0065483687 0 16501200 -0.0065483697 -0.0065483697 -5.686021e-07 -7.1991939e-07 -1.2589292e-06 2.7304231e-07 -0.0065483697 0 16501300 -0.0065483707 -0.0065483707 -5.6133651e-07 -7.1082374e-07 -1.2428786e-06 2.696928e-07 -0.0065483707 0 16501303 -0.0065483708 -0.0065483708 -5.6112074e-07 -7.1055354e-07 -1.2424018e-06 2.6959312e-07 -0.0065483708 0 Loop time of 44.0547 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654804124324 -0.00654837076509 -0.00654837077525 Force two-norm initial, final = 4.23497e-05 3.18764e-06 Force max component initial, final = 4.05573e-05 7.78221e-07 Final line search alpha, max atom move = 1 7.78221e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.778 | 39.778 | 39.778 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0445 | 1.0445 | 1.0445 | 0.0 | 2.37 Output | 0.0034144 | 0.0034144 | 0.0034144 | 0.0 | 0.01 Modify | 0.063802 | 0.063802 | 0.063802 | 0.0 | 0.14 Other | | 3.164 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16501303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16501303 -0.0065518286 -0.0065518286 -0.0049294616 0.0019591419 -0.00064597591 -0.016101551 -0.0065518286 0 16501400 -0.0065518512 -0.0065518512 -3.8134107e-06 5.3714121e-06 -8.9379483e-06 -7.8736957e-06 -0.0065518512 0 16501500 -0.0065518627 -0.0065518627 -3.6968675e-06 -2.5569146e-06 -7.2997129e-06 -1.2339749e-06 -0.0065518627 0 16501600 -0.0065518738 -0.0065518738 -3.5974018e-06 -2.5170458e-06 -7.1439033e-06 -1.1312563e-06 -0.0065518738 0 16501700 -0.0065518845 -0.0065518845 -3.5015531e-06 -2.4638287e-06 -7.0029925e-06 -1.0378381e-06 -0.0065518845 0 16501800 -0.0065518948 -0.0065518948 -3.4091557e-06 -2.4120029e-06 -6.8653046e-06 -9.5015953e-07 -0.0065518948 0 16501900 -0.0065519048 -0.0065519048 -3.3200598e-06 -2.3615594e-06 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-6.1371331e-07 -1.7657755e-06 1.6686762e-07 -0.0065522231 0 16510000 -0.0065522248 -0.0065522248 -7.2781926e-07 -6.0580067e-07 -1.74244e-06 1.6478285e-07 -0.0065522248 0 16510100 -0.0065522265 -0.0065522265 -7.1829682e-07 -5.9804086e-07 -1.7195577e-06 1.6270816e-07 -0.0065522265 0 16510200 -0.0065522282 -0.0065522282 -7.0896788e-07 -5.9043034e-07 -1.6971186e-06 1.6064525e-07 -0.0065522282 0 16510300 -0.0065522298 -0.0065522298 -6.998274e-07 -5.8296563e-07 -1.6751123e-06 1.5859569e-07 -0.0065522298 0 16510400 -0.0065522314 -0.0065522314 -6.9087051e-07 -5.7564335e-07 -1.6535291e-06 1.5656091e-07 -0.0065522314 0 16510500 -0.006552233 -0.006552233 -6.8209246e-07 -5.6846021e-07 -1.6323594e-06 1.5454222e-07 -0.006552233 0 16510600 -0.0065522346 -0.0065522346 -6.7348868e-07 -5.61413e-07 -1.6115938e-06 1.525408e-07 -0.0065522346 0 16510700 -0.0065522361 -0.0065522361 -6.6505471e-07 -5.544986e-07 -1.5912233e-06 1.5055773e-07 -0.0065522361 0 16510800 -0.0065522377 -0.0065522377 -6.5678625e-07 -5.4771396e-07 -1.5712388e-06 1.4859396e-07 -0.0065522377 0 16510900 -0.0065522392 -0.0065522392 -6.4867912e-07 -5.4105611e-07 -1.5516316e-06 1.4665038e-07 -0.0065522392 0 16511000 -0.0065522407 -0.0065522407 -6.4072924e-07 -5.3452214e-07 -1.5323934e-06 1.4472778e-07 -0.0065522407 0 16511100 -0.0065522422 -0.0065522422 -6.3293271e-07 -5.2810925e-07 -1.5135157e-06 1.4282684e-07 -0.0065522422 0 16511200 -0.0065522437 -0.0065522437 -6.2528567e-07 -5.2181467e-07 -1.4949905e-06 1.4094819e-07 -0.0065522437 0 16511300 -0.0065522451 -0.0065522451 -6.1778444e-07 -5.1563573e-07 -1.47681e-06 1.3909237e-07 -0.0065522451 0 16511303 -0.0065522452 -0.0065522452 -6.1756162e-07 -5.1545211e-07 -1.4762698e-06 1.3903705e-07 -0.0065522452 0 Loop time of 44.0873 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655182861171 -0.00655224516386 -0.00655224517834 Force two-norm initial, final = 4.43214e-05 3.80412e-06 Force max component initial, final = 4.25838e-05 9.24763e-07 Final line search alpha, max atom move = 1 9.24763e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.73 | 39.73 | 39.73 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9667 | 0.9667 | 0.9667 | 0.0 | 2.19 Output | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.09 Modify | 0.0314 | 0.0314 | 0.0314 | 0.0 | 0.07 Other | | 3.319 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16511303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16511303 -0.0065557373 -0.0065557373 -0.0049096053 0.0017516056 -0.00051525814 -0.015965163 -0.0065557373 0 16511400 -0.0065557606 -0.0065557606 -3.6260153e-06 6.5465612e-06 -8.8432293e-06 -8.5813779e-06 -0.0065557606 0 16511500 -0.006555773 -0.006555773 -3.5172805e-06 -1.0167316e-06 -7.6635527e-06 -1.8715571e-06 -0.006555773 0 16511600 -0.006555785 -0.006555785 -3.4238023e-06 -1.005602e-06 -7.5064796e-06 -1.7593252e-06 -0.006555785 0 16511700 -0.0065557966 -0.0065557966 -3.3337512e-06 -9.8158206e-07 -7.3630809e-06 -1.6565905e-06 -0.0065557966 0 16511800 -0.0065558078 -0.0065558078 -3.2469686e-06 -9.5835867e-07 -7.2228754e-06 -1.5596719e-06 -0.0065558078 0 16511900 -0.0065558187 -0.0065558187 -3.1633121e-06 -9.3593047e-07 -7.085759e-06 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-6.6975724e-07 -2.2831844e-07 -1.7436263e-06 -3.7326937e-08 -0.0065562058 0 16520900 -0.0065562077 -0.0065562077 -6.6205794e-07 -2.2589041e-07 -1.7228064e-06 -3.7477027e-08 -0.0065562077 0 16521000 -0.0065562096 -0.0065562096 -6.545039e-07 -2.2350513e-07 -1.7023707e-06 -3.7635912e-08 -0.0065562096 0 16521100 -0.0065562116 -0.0065562116 -6.470915e-07 -2.2116158e-07 -1.6823107e-06 -3.7802234e-08 -0.0065562116 0 16521200 -0.0065562134 -0.0065562134 -6.3981724e-07 -2.1885879e-07 -1.6626182e-06 -3.7974741e-08 -0.0065562134 0 16521300 -0.0065562153 -0.0065562153 -6.326777e-07 -2.1659582e-07 -1.643285e-06 -3.8152254e-08 -0.0065562153 0 16521303 -0.0065562154 -0.0065562154 -6.3246556e-07 -2.1652853e-07 -1.6427105e-06 -3.8157644e-08 -0.0065562154 0 Loop time of 44.0608 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655573733904 -0.00655621534962 -0.00655621536823 Force two-norm initial, final = 4.39886e-05 4.31423e-06 Force max component initial, final = 4.22054e-05 1.03318e-06 Final line search alpha, max atom move = 1 1.03318e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.952 | 39.952 | 39.952 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80795 | 0.80795 | 0.80795 | 0.0 | 1.83 Output | 0.044365 | 0.044365 | 0.044365 | 0.0 | 0.10 Modify | 0.068025 | 0.068025 | 0.068025 | 0.0 | 0.15 Other | | 3.189 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16521303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16521303 -0.0065595131 -0.0065595131 -0.0045715437 0.00134423 -0.00027440104 -0.01478446 -0.0065595131 0 16521400 -0.0065595342 -0.0065595342 -3.1340992e-06 6.9109639e-06 -7.8775561e-06 -8.4357053e-06 -0.0065595342 0 16521500 -0.0065595462 -0.0065595462 -3.0423877e-06 5.0738707e-07 -7.49757e-06 -2.1369802e-06 -0.0065595462 0 16521600 -0.0065595577 -0.0065595577 -2.9630602e-06 4.9251655e-07 -7.3491257e-06 -2.0325713e-06 -0.0065595577 0 16521700 -0.0065595689 -0.0065595689 -2.8866655e-06 4.8837625e-07 -7.2115826e-06 -1.9367903e-06 -0.0065595689 0 16521800 -0.0065595798 -0.0065595798 -2.8130671e-06 4.8402496e-07 -7.0770733e-06 -1.8461531e-06 -0.0065595798 0 16521900 -0.0065595903 -0.0065595903 -2.7421419e-06 4.7945934e-07 -6.9455051e-06 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-6.2472208e-07 1.1618655e-07 -1.7673641e-06 -2.2298868e-07 -0.0065599954 0 16531000 -0.0065599976 -0.0065599976 -6.1819297e-07 1.144464e-07 -1.7473495e-06 -2.2167582e-07 -0.0065599976 0 16531100 -0.0065599998 -0.0065599998 -6.1178194e-07 1.1274077e-07 -1.7276972e-06 -2.2038939e-07 -0.0065599998 0 16531200 -0.006560002 -0.006560002 -6.0548607e-07 1.1106896e-07 -1.7083993e-06 -2.1912788e-07 -0.006560002 0 16531300 -0.0065600041 -0.0065600041 -5.9930255e-07 1.0943027e-07 -1.689448e-06 -2.1788993e-07 -0.0065600041 0 16531303 -0.0065600042 -0.0065600042 -5.9911875e-07 1.0938162e-07 -1.6888847e-06 -2.1785314e-07 -0.0065600042 0 Loop time of 44.1634 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065595130709 -0.00656000414759 -0.00656000416902 Force two-norm initial, final = 4.07966e-05 4.62946e-06 Force max component initial, final = 3.9068e-05 1.08464e-06 Final line search alpha, max atom move = 1 1.08464e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.677 | 39.677 | 39.677 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.086 | 1.086 | 1.086 | 0.0 | 2.46 Output | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.05 Modify | 0.010933 | 0.010933 | 0.010933 | 0.0 | 0.02 Other | | 3.365 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16531303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16531303 -0.0065628119 -0.0065628119 -0.0038438692 0.00071700235 9.9391259e-05 -0.012348001 -0.0065628119 0 16531400 -0.006562828 -0.006562828 -2.3826952e-06 5.8018944e-06 -5.7817005e-06 -7.1682794e-06 -0.006562828 0 16531500 -0.0065628378 -0.0065628378 -2.3161189e-06 1.5367902e-06 -6.5978182e-06 -1.8873286e-06 -0.0065628378 0 16531600 -0.0065628473 -0.0065628473 -2.2582014e-06 1.5062779e-06 -6.4716155e-06 -1.8092665e-06 -0.0065628473 0 16531700 -0.0065628565 -0.0065628565 -2.2024293e-06 1.4821615e-06 -6.3516499e-06 -1.7377995e-06 -0.0065628565 0 16531800 -0.0065628655 -0.0065628655 -2.1487028e-06 1.4583183e-06 -6.2343609e-06 -1.6700659e-06 -0.0065628655 0 16531900 -0.0065628742 -0.0065628742 -2.0969312e-06 1.4347437e-06 -6.1196746e-06 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-0.0065632394 0 16540900 -0.0065632416 -0.0065632416 -5.3877391e-07 3.619039e-07 -1.6294774e-06 -3.4874825e-07 -0.0065632416 0 16541000 -0.0065632438 -0.0065632438 -5.3376184e-07 3.5751993e-07 -1.6120672e-06 -3.4673829e-07 -0.0065632438 0 16541100 -0.0065632461 -0.0065632461 -5.2883561e-07 3.5321814e-07 -1.5949677e-06 -3.447573e-07 -0.0065632461 0 16541200 -0.0065632483 -0.0065632483 -5.2399311e-07 3.4899679e-07 -1.578172e-06 -3.4280409e-07 -0.0065632483 0 16541300 -0.0065632504 -0.0065632504 -5.1923236e-07 3.4485412e-07 -1.5616736e-06 -3.4087756e-07 -0.0065632504 0 16541303 -0.0065632505 -0.0065632505 -5.1909078e-07 3.4473103e-07 -1.5611832e-06 -3.4082017e-07 -0.0065632505 0 Loop time of 44.0957 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656281186876 -0.00656325048686 -0.0065632505086 Force two-norm initial, final = 3.42003e-05 4.66305e-06 Force max component initial, final = 3.26173e-05 1.05921e-06 Final line search alpha, max atom move = 1 1.05921e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.923 | 39.923 | 39.923 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1337 | 1.1337 | 1.1337 | 0.0 | 2.57 Output | 0.0444 | 0.0444 | 0.0444 | 0.0 | 0.10 Modify | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.02 Other | | 2.984 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16541303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16541303 -0.0065654731 -0.0065654731 -0.0030486412 -0.00023157482 0.00029326975 -0.0092076186 -0.0065654731 0 16541400 -0.006565483 -0.006565483 -1.5415989e-06 3.2277464e-06 -2.8286612e-06 -5.0238819e-06 -0.006565483 0 16541500 -0.0065654896 -0.0065654896 -1.5031321e-06 1.6812343e-06 -4.9590872e-06 -1.2315434e-06 -0.0065654896 0 16541600 -0.006565496 -0.006565496 -1.4694889e-06 1.6517302e-06 -4.8697193e-06 -1.1904776e-06 -0.006565496 0 16541700 -0.0065655022 -0.0065655022 -1.4370516e-06 1.6229245e-06 -4.7808338e-06 -1.1532454e-06 -0.0065655022 0 16541800 -0.0065655083 -0.0065655083 -1.4057666e-06 1.5946215e-06 -4.6939789e-06 -1.1179425e-06 -0.0065655083 0 16541900 -0.0065655143 -0.0065655143 -1.3755835e-06 1.5668194e-06 -4.6091078e-06 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max component initial, final = 2.43143e-05 9.5692e-07 Final line search alpha, max atom move = 1 9.5692e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.17 | 40.17 | 40.17 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87407 | 0.87407 | 0.87407 | 0.0 | 1.98 Output | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.05 Modify | 0.088358 | 0.088358 | 0.088358 | 0.0 | 0.20 Other | | 2.923 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16551303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16551303 -0.00656669 -0.00656669 -0.0012081047 -0.0010857225 0.0011974496 -0.0037360413 -0.00656669 0 16551400 -0.0065666937 -0.0065666937 -7.3003047e-07 -1.8769235e-06 1.6139789e-06 -1.9271468e-06 -0.0065666937 0 16551500 -0.0065666968 -0.0065666968 -7.1923377e-07 8.9655511e-07 -2.567632e-06 -4.8662443e-07 -0.0065666968 0 16551600 -0.0065666998 -0.0065666998 -7.0769591e-07 8.8967949e-07 -2.5336292e-06 -4.79138e-07 -0.0065666998 0 16551700 -0.0065667028 -0.0065667028 -6.9650352e-07 8.7390962e-07 -2.4910062e-06 -4.7241396e-07 -0.0065667028 0 16551800 -0.0065667057 -0.0065667057 -6.8564977e-07 8.5845961e-07 -2.4493638e-06 -4.6604515e-07 -0.0065667057 0 16551900 -0.0065667086 -0.0065667086 -6.7512102e-07 8.4334849e-07 -2.4087012e-06 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-0.0065668835 0 16560900 -0.006566885 -0.006566885 -2.897445e-07 2.5448144e-07 -8.3212174e-07 -2.9159319e-07 -0.006566885 0 16561000 -0.0065668864 -0.0065668864 -2.8800783e-07 2.5219199e-07 -8.2566328e-07 -2.9055219e-07 -0.0065668864 0 16561100 -0.0065668879 -0.0065668879 -2.8629306e-07 2.4994213e-07 -8.1930704e-07 -2.8951428e-07 -0.0065668879 0 16561200 -0.0065668893 -0.0065668893 -2.8459975e-07 2.4773099e-07 -8.1305078e-07 -2.8847947e-07 -0.0065668893 0 16561300 -0.0065668907 -0.0065668907 -2.8292747e-07 2.4555769e-07 -8.0689235e-07 -2.8744776e-07 -0.0065668907 0 16561303 -0.0065668908 -0.0065668908 -2.8287762e-07 2.4549307e-07 -8.0670908e-07 -2.8741685e-07 -0.0065668908 0 Loop time of 44.3631 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656668996961 -0.00656689076596 -0.00656689078022 Force two-norm initial, final = 1.21175e-05 3.77544e-06 Force max component initial, final = 9.8633e-06 7.40176e-07 Final line search alpha, max atom move = 1 7.40176e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.061 | 40.061 | 40.061 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2061 | 1.2061 | 1.2061 | 0.0 | 2.72 Output | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.05 Modify | 0.027158 | 0.027158 | 0.027158 | 0.0 | 0.06 Other | | 3.045 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16561303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16561303 -0.00656649 -0.00656649 0.00048673543 -0.0020693307 0.0018213803 0.0017081567 -0.00656649 0 16561400 -0.0065664918 -0.0065664918 -1.7548745e-07 -6.9328781e-06 5.8603561e-06 5.4605961e-07 -0.0065664918 0 16561500 -0.0065664931 -0.0065664931 -1.8228476e-07 -6.4404974e-08 -1.0554787e-07 -3.7690143e-07 -0.0065664931 0 16561600 -0.0065664944 -0.0065664944 -1.8264884e-07 -4.2979816e-08 -1.3191387e-07 -3.7305283e-07 -0.0065664944 0 16561700 -0.0065664957 -0.0065664957 -1.8297588e-07 -3.9647568e-08 -1.4088212e-07 -3.6839796e-07 -0.0065664957 0 16561800 -0.006566497 -0.006566497 -1.832812e-07 -3.6473271e-08 -1.4949111e-07 -3.6387921e-07 -0.006566497 0 16561900 -0.0065664983 -0.0065664983 -1.8356498e-07 -3.3404631e-08 -1.5779752e-07 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16570900 -0.0065665923 -0.0065665923 -1.6076878e-07 4.7808596e-08 -3.3779438e-07 -1.9232055e-07 -0.0065665923 0 16571000 -0.0065665931 -0.0065665931 -1.6032212e-07 4.7859492e-08 -3.3734357e-07 -1.9148226e-07 -0.0065665931 0 16571100 -0.006566594 -0.006566594 -1.5987551e-07 4.7905011e-08 -3.3687895e-07 -1.9065259e-07 -0.006566594 0 16571200 -0.0065665949 -0.0065665949 -1.59429e-07 4.7945344e-08 -3.36401e-07 -1.8983136e-07 -0.0065665949 0 16571300 -0.0065665957 -0.0065665957 -1.5898267e-07 4.7980637e-08 -3.3591027e-07 -1.8901837e-07 -0.0065665957 0 16571303 -0.0065665958 -0.0065665958 -1.5896928e-07 4.7981625e-08 -3.3589535e-07 -1.8899411e-07 -0.0065665958 0 Loop time of 44.2482 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656648998485 -0.0065665957664 -0.00656659577507 Force two-norm initial, final = 9.29556e-06 2.94481e-06 Force max component initial, final = 5.46254e-06 5.7589e-07 Final line search alpha, max atom move = 1 5.7589e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.536 | 39.536 | 39.536 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.046 | 1.046 | 1.046 | 0.0 | 2.36 Output | 0.060508 | 0.060508 | 0.060508 | 0.0 | 0.14 Modify | 0.051691 | 0.051691 | 0.051691 | 0.0 | 0.12 Other | | 3.554 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16571303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16571303 -0.0065649717 -0.0065649717 0.0021003197 -0.0029086 0.002346926 0.0068626332 -0.0065649717 0 16571400 -0.0065649765 -0.0065649765 1.3010799e-07 -1.0515311e-05 9.1853835e-06 1.720251e-06 -0.0065649765 0 16571500 -0.0065649785 -0.0065649785 1.1667553e-07 -1.8574216e-07 1.8218256e-06 -1.2860569e-06 -0.0065649785 0 16571600 -0.0065649804 -0.0065649804 1.1546396e-07 -1.5501236e-07 1.7443937e-06 -1.2429894e-06 -0.0065649804 0 16571700 -0.0065649822 -0.0065649822 1.1404551e-07 -1.4972564e-07 1.6918674e-06 -1.2000053e-06 -0.0065649822 0 16571800 -0.006564984 -0.006564984 1.1242255e-07 -1.4474574e-07 1.640975e-06 -1.1589616e-06 -0.006564984 0 16571900 -0.0065649857 -0.0065649857 1.1061682e-07 -1.3999258e-07 1.5916021e-06 -1.1197591e-06 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-0.0065650342 0 16577400 -0.0065650348 -0.0065650348 -1.5876716e-08 -3.9052685e-08 2.7054451e-07 -2.7912198e-07 -0.0065650348 0 16577500 -0.0065650354 -0.0065650354 -1.7280798e-08 -3.8466272e-08 2.6081354e-07 -2.7418966e-07 -0.0065650354 0 16577600 -0.006565036 -0.006565036 -1.8650329e-08 -3.7896942e-08 2.5134723e-07 -2.6940128e-07 -0.006565036 0 16577700 -0.0065650365 -0.0065650365 -1.9985942e-08 -3.7344076e-08 2.4213792e-07 -2.6475167e-07 -0.0065650365 0 16577800 -0.0065650371 -0.0065650371 -2.128826e-08 -3.6807073e-08 2.3317817e-07 -2.6023587e-07 -0.0065650371 0 16577900 -0.0065650376 -0.0065650376 -2.2557926e-08 -3.6285371e-08 2.2446075e-07 -2.5584916e-07 -0.0065650376 0 16578000 -0.0065650382 -0.0065650382 -2.3795553e-08 -3.5778414e-08 2.159787e-07 -2.5158695e-07 -0.0065650382 0 16578100 -0.0065650387 -0.0065650387 -2.5001792e-08 -3.5285686e-08 2.0772522e-07 -2.4744491e-07 -0.0065650387 0 16578200 -0.0065650393 -0.0065650393 -2.617726e-08 -3.480668e-08 1.9969374e-07 -2.4341884e-07 -0.0065650393 0 16578300 -0.0065650398 -0.0065650398 -2.7322595e-08 -3.4340928e-08 1.9187789e-07 -2.3950475e-07 -0.0065650398 0 16578400 -0.0065650403 -0.0065650403 -2.8438403e-08 -3.388794e-08 1.842715e-07 -2.3569877e-07 -0.0065650403 0 16578500 -0.0065650409 -0.0065650409 -2.9525309e-08 -3.3447296e-08 1.7686857e-07 -2.3199721e-07 -0.0065650409 0 16578600 -0.0065650414 -0.0065650414 -3.0583923e-08 -3.3018574e-08 1.696633e-07 -2.283965e-07 -0.0065650414 0 16578700 -0.0065650419 -0.0065650419 -3.1614844e-08 -3.2601348e-08 1.6265008e-07 -2.2489326e-07 -0.0065650419 0 16578800 -0.0065650424 -0.0065650424 -3.2618687e-08 -3.2195236e-08 1.5582338e-07 -2.214842e-07 -0.0065650424 0 16578900 -0.006565043 -0.006565043 -3.3596027e-08 -3.1799865e-08 1.4917797e-07 -2.1816618e-07 -0.006565043 0 16579000 -0.0065650435 -0.0065650435 -3.4547461e-08 -3.1414873e-08 1.4270867e-07 -2.1493618e-07 -0.0065650435 0 16579100 -0.006565044 -0.006565044 -3.5473549e-08 -3.1039894e-08 1.3641052e-07 -2.1179128e-07 -0.006565044 0 16579200 -0.0065650445 -0.0065650445 -3.6374881e-08 -3.0674626e-08 1.3027868e-07 -2.087287e-07 -0.0065650445 0 16579300 -0.006565045 -0.006565045 -3.7251998e-08 -3.0318728e-08 1.2430846e-07 -2.0574573e-07 -0.006565045 0 16579400 -0.0065650455 -0.0065650455 -3.810546e-08 -2.9971886e-08 1.1849532e-07 -2.0283981e-07 -0.0065650455 0 16579500 -0.006565046 -0.006565046 -3.8935812e-08 -2.9633823e-08 1.1283483e-07 -2.0000845e-07 -0.006565046 0 16579600 -0.0065650465 -0.0065650465 -3.9743578e-08 -2.9304249e-08 1.0732274e-07 -1.9724923e-07 -0.0065650465 0 16579700 -0.006565047 -0.006565047 -4.0529283e-08 -2.8982872e-08 1.0195489e-07 -1.9455986e-07 -0.006565047 0 16579800 -0.0065650475 -0.0065650475 -4.1293449e-08 -2.8669446e-08 9.6727233e-08 -1.9193813e-07 -0.0065650475 0 16579900 -0.006565048 -0.006565048 -4.203657e-08 -2.8363711e-08 9.1635884e-08 -1.8938188e-07 -0.006565048 0 16580000 -0.0065650485 -0.0065650485 -4.2759155e-08 -2.8065412e-08 8.6677038e-08 -1.8688909e-07 -0.0065650485 0 16580100 -0.006565049 -0.006565049 -4.3461682e-08 -2.7774334e-08 8.184702e-08 -1.8445773e-07 -0.006565049 0 16580200 -0.0065650495 -0.0065650495 -4.4144627e-08 -2.7490229e-08 7.7142272e-08 -1.8208592e-07 -0.0065650495 0 16580300 -0.00656505 -0.00656505 -4.4808467e-08 -2.7212899e-08 7.2559312e-08 -1.7977181e-07 -0.00656505 0 16580400 -0.0065650504 -0.0065650504 -4.5453647e-08 -2.694211e-08 6.8094796e-08 -1.7751363e-07 -0.0065650504 0 16580500 -0.0065650509 -0.0065650509 -4.6080624e-08 -2.6677683e-08 6.3745449e-08 -1.7530964e-07 -0.0065650509 0 16580600 -0.0065650514 -0.0065650514 -4.6689836e-08 -2.6419403e-08 5.9508107e-08 -1.7315821e-07 -0.0065650514 0 16580700 -0.0065650519 -0.0065650519 -4.72817e-08 -2.6167077e-08 5.5379718e-08 -1.7105774e-07 -0.0065650519 0 16580800 -0.0065650524 -0.0065650524 -4.7856666e-08 -2.5920554e-08 5.135727e-08 -1.6900671e-07 -0.0065650524 0 16580900 -0.0065650528 -0.0065650528 -4.8415119e-08 -2.5679623e-08 4.7437879e-08 -1.6700361e-07 -0.0065650528 0 16581000 -0.0065650533 -0.0065650533 -4.8957474e-08 -2.5444138e-08 4.3618751e-08 -1.6504703e-07 -0.0065650533 0 16581100 -0.0065650538 -0.0065650538 -4.9484119e-08 -2.5213922e-08 3.9897139e-08 -1.6313557e-07 -0.0065650538 0 16581200 -0.0065650542 -0.0065650542 -4.9995445e-08 -2.4988817e-08 3.6270399e-08 -1.6126792e-07 -0.0065650542 0 16581300 -0.0065650547 -0.0065650547 -5.0491824e-08 -2.4768681e-08 3.2735959e-08 -1.5944275e-07 -0.0065650547 0 16581303 -0.0065650547 -0.0065650547 -5.0506488e-08 -2.4762154e-08 3.2631327e-08 -1.5938864e-07 -0.0065650547 0 Loop time of 44.2588 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656497167178 -0.00656505471233 -0.00656505471699 Force two-norm initial, final = 2.1136e-05 2.15689e-06 Force max component initial, final = 1.8116e-05 4.29325e-07 Final line search alpha, max atom move = 1 4.29325e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.894 | 39.894 | 39.894 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2085 | 1.2085 | 1.2085 | 0.0 | 2.73 Output | 0.003437 | 0.003437 | 0.003437 | 0.0 | 0.01 Modify | 0.051661 | 0.051661 | 0.051661 | 0.0 | 0.12 Other | | 3.102 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16581303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16581303 -0.0065624742 -0.0065624742 0.0033787744 -0.0034768769 0.0026807482 0.010932452 -0.0065624742 0 16581400 -0.0065624848 -0.0065624848 3.1799894e-07 -1.1509935e-05 1.0982025e-05 1.4819063e-06 -0.0065624848 0 16581500 -0.0065624891 -0.0065624891 3.0419902e-07 1.0335509e-06 2.8622229e-06 -2.9831767e-06 -0.0065624891 0 16581600 -0.0065624932 -0.0065624932 3.0734707e-07 1.0356911e-06 2.7555712e-06 -2.869221e-06 -0.0065624932 0 16581700 -0.0065624971 -0.0065624971 3.0967236e-07 1.0089117e-06 2.678539e-06 -2.7584336e-06 -0.0065624971 0 16581800 -0.0065625008 -0.0065625008 3.1122677e-07 9.827337e-07 2.603923e-06 -2.6529764e-06 -0.0065625008 0 16581900 -0.0065625043 -0.0065625043 3.1207969e-07 9.5722334e-07 2.5315717e-06 -2.552556e-06 -0.0065625043 0 16582000 -0.0065625077 -0.0065625077 3.1229534e-07 9.3236786e-07 2.4614131e-06 -2.456895e-06 -0.0065625077 0 16582100 -0.0065625109 -0.0065625109 3.1193302e-07 9.0815412e-07 2.3933776e-06 -2.3657327e-06 -0.0065625109 0 16582200 -0.0065625139 -0.0065625139 3.110475e-07 8.8456887e-07 2.3273978e-06 -2.2788242e-06 -0.0065625139 0 16582300 -0.0065625168 -0.0065625168 3.0968934e-07 8.615988e-07 2.2634085e-06 -2.1959393e-06 -0.0065625168 0 16582400 -0.0065625195 -0.0065625195 3.0790519e-07 8.3923057e-07 2.2013465e-06 -2.1168614e-06 -0.0065625195 0 16582500 -0.0065625222 -0.0065625222 3.0573812e-07 8.1745086e-07 2.1411506e-06 -2.0413871e-06 -0.0065625222 0 16582600 -0.0065625247 -0.0065625247 3.0322778e-07 7.9624637e-07 2.0827617e-06 -1.9693247e-06 -0.0065625247 0 16582700 -0.0065625271 -0.0065625271 3.0041077e-07 7.7560388e-07 2.0261225e-06 -1.900494e-06 -0.0065625271 0 16582800 -0.0065625294 -0.0065625294 2.9732076e-07 7.5551023e-07 1.9711775e-06 -1.8347255e-06 -0.0065625294 0 16582900 -0.0065625316 -0.0065625316 2.9398876e-07 7.359524e-07 1.9178732e-06 -1.7718593e-06 -0.0065625316 0 16583000 -0.0065625337 -0.0065625337 2.904433e-07 7.1691747e-07 1.8661574e-06 -1.711745e-06 -0.0065625337 0 16583100 -0.0065625357 -0.0065625357 2.8671063e-07 6.983927e-07 1.8159801e-06 -1.6542409e-06 -0.0065625357 0 16583200 -0.0065625376 -0.0065625376 2.8281483e-07 6.8036548e-07 1.7672924e-06 -1.5992134e-06 -0.0065625376 0 16583300 -0.0065625394 -0.0065625394 2.7877805e-07 6.6282339e-07 1.7200474e-06 -1.5465367e-06 -0.0065625394 0 16583400 -0.0065625412 -0.0065625412 2.7462059e-07 6.4575416e-07 1.6741996e-06 -1.496092e-06 -0.0065625412 0 16583500 -0.0065625429 -0.0065625429 2.7036106e-07 6.2914576e-07 1.6297047e-06 -1.4477673e-06 -0.0065625429 0 16583600 -0.0065625445 -0.0065625445 2.660165e-07 6.1298633e-07 1.5865202e-06 -1.401457e-06 -0.0065625445 0 16583700 -0.0065625461 -0.0065625461 2.6160252e-07 5.9726423e-07 1.5446048e-06 -1.3570615e-06 -0.0065625461 0 16583800 -0.0065625476 -0.0065625476 2.5713336e-07 5.8196804e-07 1.5039186e-06 -1.3144865e-06 -0.0065625476 0 16583900 -0.006562549 -0.006562549 2.5262203e-07 5.6708651e-07 1.4644228e-06 -1.2736432e-06 -0.006562549 0 16584000 -0.0065625504 -0.0065625504 2.4808041e-07 5.5260869e-07 1.4260802e-06 -1.2344476e-06 -0.0065625504 0 16584100 -0.0065625518 -0.0065625518 2.4351929e-07 5.3852379e-07 1.3888545e-06 -1.1968204e-06 -0.0065625518 0 16584200 -0.006562553 -0.006562553 2.3894848e-07 5.2482127e-07 1.3527107e-06 -1.1606865e-06 -0.006562553 0 16584300 -0.0065625543 -0.0065625543 2.343769e-07 5.1149081e-07 1.317615e-06 -1.1259751e-06 -0.0065625543 0 16584400 -0.0065625555 -0.0065625555 2.2981262e-07 4.9852234e-07 1.2835345e-06 -1.092619e-06 -0.0065625555 0 16584500 -0.0065625566 -0.0065625566 2.2526292e-07 4.8590598e-07 1.2504376e-06 -1.0605548e-06 -0.0065625566 0 16584600 -0.0065625578 -0.0065625578 2.2073443e-07 4.7363211e-07 1.2182936e-06 -1.0297224e-06 -0.0065625578 0 16584700 -0.0065625588 -0.0065625588 2.1623303e-07 4.6169131e-07 1.1870727e-06 -1.000065e-06 -0.0065625588 0 16584800 -0.0065625599 -0.0065625599 2.1176406e-07 4.5007441e-07 1.1567464e-06 -9.7152859e-07 -0.0065625599 0 16584900 -0.0065625609 -0.0065625609 2.0733225e-07 4.3877243e-07 1.1272866e-06 -9.4406231e-07 -0.0065625609 0 16585000 -0.0065625619 -0.0065625619 2.0294188e-07 4.2777665e-07 1.0986667e-06 -9.1761771e-07 -0.0065625619 0 16585100 -0.0065625628 -0.0065625628 1.9859666e-07 4.1707852e-07 1.0708605e-06 -8.92149e-07 -0.0065625628 0 16585200 -0.0065625637 -0.0065625637 1.9429997e-07 4.0666976e-07 1.0438428e-06 -8.6761268e-07 -0.0065625637 0 16585300 -0.0065625646 -0.0065625646 1.900547e-07 3.9654225e-07 1.0175894e-06 -8.4396753e-07 -0.0065625646 0 16585400 -0.0065625655 -0.0065625655 1.8586341e-07 3.866881e-07 9.9207655e-07 -8.2117443e-07 -0.0065625655 0 16585500 -0.0065625663 -0.0065625663 1.8172831e-07 3.7709965e-07 9.6728152e-07 -7.9919623e-07 -0.0065625663 0 16585600 -0.0065625671 -0.0065625671 1.7765131e-07 3.6776939e-07 9.431822e-07 -7.7799767e-07 -0.0065625671 0 16585700 -0.0065625679 -0.0065625679 1.73634e-07 3.5869005e-07 9.1975723e-07 -7.5754526e-07 -0.0065625679 0 16585800 -0.0065625687 -0.0065625687 1.6967777e-07 3.4985453e-07 8.9698594e-07 -7.3780715e-07 -0.0065625687 0 16585900 -0.0065625694 -0.0065625694 1.6578372e-07 3.4125596e-07 8.7484831e-07 -7.1875311e-07 -0.0065625694 0 16586000 -0.0065625702 -0.0065625702 1.6195274e-07 3.3288759e-07 8.5332498e-07 -7.0035436e-07 -0.0065625702 0 16586100 -0.0065625709 -0.0065625709 1.5818552e-07 3.2474292e-07 8.3239721e-07 -6.8258358e-07 -0.0065625709 0 16586200 -0.0065625716 -0.0065625716 1.5448258e-07 3.168156e-07 8.1204687e-07 -6.6541472e-07 -0.0065625716 0 16586300 -0.0065625723 -0.0065625723 1.5084428e-07 3.0909945e-07 7.9225638e-07 -6.48823e-07 -0.0065625723 0 16586400 -0.0065625729 -0.0065625729 1.4727079e-07 3.0158847e-07 7.7300878e-07 -6.3278487e-07 -0.0065625729 0 16586500 -0.0065625736 -0.0065625736 1.4376218e-07 2.9427681e-07 7.5428759e-07 -6.1727786e-07 -0.0065625736 0 16586600 -0.0065625742 -0.0065625742 1.4031838e-07 2.8715883e-07 7.3607691e-07 -6.0228061e-07 -0.0065625742 0 16586700 -0.0065625748 -0.0065625748 1.3693921e-07 2.80229e-07 7.1836134e-07 -5.8777269e-07 -0.0065625748 0 16586800 -0.0065625754 -0.0065625754 1.3362441e-07 2.7348196e-07 7.0112594e-07 -5.7373468e-07 -0.0065625754 0 16586900 -0.006562576 -0.006562576 1.3037359e-07 2.6691252e-07 6.843563e-07 -5.6014807e-07 -0.006562576 0 16587000 -0.0065625766 -0.0065625766 1.2718628e-07 2.6051562e-07 6.6803842e-07 -5.4699519e-07 -0.0065625766 0 16587100 -0.0065625771 -0.0065625771 1.24062e-07 2.5428636e-07 6.5215878e-07 -5.3425915e-07 -0.0065625771 0 16587200 -0.0065625777 -0.0065625777 1.2100011e-07 2.4821996e-07 6.3670427e-07 -5.2192389e-07 -0.0065625777 0 16587300 -0.0065625782 -0.0065625782 1.1799999e-07 2.4231178e-07 6.2166221e-07 -5.0997401e-07 -0.0065625782 0 16587400 -0.0065625787 -0.0065625787 1.1506093e-07 2.3655733e-07 6.0702033e-07 -4.9839485e-07 -0.0065625787 0 16587500 -0.0065625792 -0.0065625792 1.121822e-07 2.3095225e-07 5.9276673e-07 -4.8717239e-07 -0.0065625792 0 16587600 -0.0065625797 -0.0065625797 1.0936298e-07 2.2549229e-07 5.7888989e-07 -4.7629325e-07 -0.0065625797 0 16587700 -0.0065625802 -0.0065625802 1.0660247e-07 2.2017334e-07 5.6537868e-07 -4.6574459e-07 -0.0065625802 0 16587800 -0.0065625807 -0.0065625807 1.0389982e-07 2.1499137e-07 5.5222228e-07 -4.5551418e-07 -0.0065625807 0 16587900 -0.0065625812 -0.0065625812 1.0125417e-07 2.0994255e-07 5.3941026e-07 -4.4559031e-07 -0.0065625812 0 16588000 -0.0065625817 -0.0065625817 9.8664594e-08 2.0502307e-07 5.2693248e-07 -4.3596177e-07 -0.0065625817 0 16588100 -0.0065625821 -0.0065625821 9.6130196e-08 2.0022928e-07 5.1477914e-07 -4.2661784e-07 -0.0065625821 0 16588200 -0.0065625826 -0.0065625826 9.3650051e-08 1.9555763e-07 5.0294074e-07 -4.1754822e-07 -0.0065625826 0 16588300 -0.006562583 -0.006562583 9.1223225e-08 1.9100468e-07 4.914081e-07 -4.0874311e-07 -0.006562583 0 16588400 -0.0065625835 -0.0065625835 8.8848753e-08 1.8656707e-07 4.8017227e-07 -4.0019309e-07 -0.0065625835 0 16588500 -0.0065625839 -0.0065625839 8.6525702e-08 1.8224157e-07 4.6922465e-07 -3.9188912e-07 -0.0065625839 0 16588600 -0.0065625843 -0.0065625843 8.4253116e-08 1.7802502e-07 4.5855689e-07 -3.8382255e-07 -0.0065625843 0 16588700 -0.0065625848 -0.0065625848 8.203003e-08 1.7391434e-07 4.4816085e-07 -3.759851e-07 -0.0065625848 0 16588800 -0.0065625852 -0.0065625852 7.9855495e-08 1.6990659e-07 4.3802872e-07 -3.6836882e-07 -0.0065625852 0 16588900 -0.0065625856 -0.0065625856 7.772857e-08 1.6599888e-07 4.2815289e-07 -3.6096606e-07 -0.0065625856 0 16589000 -0.006562586 -0.006562586 7.564829e-08 1.621884e-07 4.1852598e-07 -3.5376952e-07 -0.006562586 0 16589100 -0.0065625864 -0.0065625864 7.3613719e-08 1.5847244e-07 4.0914086e-07 -3.4677215e-07 -0.0065625864 0 16589200 -0.0065625868 -0.0065625868 7.1623919e-08 1.5484837e-07 3.9999063e-07 -3.3996724e-07 -0.0065625868 0 16589300 -0.0065625871 -0.0065625871 6.9677971e-08 1.5131363e-07 3.9106858e-07 -3.3334829e-07 -0.0065625871 0 16589400 -0.0065625875 -0.0065625875 6.7774948e-08 1.4786574e-07 3.823682e-07 -3.2690909e-07 -0.0065625875 0 16589500 -0.0065625879 -0.0065625879 6.5913943e-08 1.4450228e-07 3.7388322e-07 -3.2064367e-07 -0.0065625879 0 16589600 -0.0065625883 -0.0065625883 6.409406e-08 1.4122092e-07 3.6560752e-07 -3.1454626e-07 -0.0065625883 0 16589700 -0.0065625886 -0.0065625886 6.231441e-08 1.380194e-07 3.5753521e-07 -3.0861138e-07 -0.0065625886 0 16589800 -0.006562589 -0.006562589 6.0574104e-08 1.348955e-07 3.4966052e-07 -3.0283371e-07 -0.006562589 0 16589900 -0.0065625893 -0.0065625893 5.8872307e-08 1.318471e-07 3.4197795e-07 -2.9720813e-07 -0.0065625893 0 16590000 -0.0065625897 -0.0065625897 5.7208155e-08 1.2887211e-07 3.3448208e-07 -2.9172973e-07 -0.0065625897 0 16590100 -0.00656259 -0.00656259 5.558081e-08 1.2596854e-07 3.2716769e-07 -2.863938e-07 -0.00656259 0 16590200 -0.0065625904 -0.0065625904 5.3989449e-08 1.2313441e-07 3.2002973e-07 -2.8119579e-07 -0.0065625904 0 16590300 -0.0065625907 -0.0065625907 5.2433265e-08 1.2036783e-07 3.130633e-07 -2.7613133e-07 -0.0065625907 0 16590400 -0.006562591 -0.006562591 5.091146e-08 1.1766696e-07 3.0626361e-07 -2.7119619e-07 -0.006562591 0 16590500 -0.0065625914 -0.0065625914 4.942326e-08 1.1503003e-07 2.9962608e-07 -2.6638633e-07 -0.0065625914 0 16590600 -0.0065625917 -0.0065625917 4.796789e-08 1.1245528e-07 2.9314623e-07 -2.6169783e-07 -0.0065625917 0 16590700 -0.006562592 -0.006562592 4.6544599e-08 1.0994103e-07 2.8681971e-07 -2.5712695e-07 -0.006562592 0 16590800 -0.0065625923 -0.0065625923 4.5152653e-08 1.0748566e-07 2.8064232e-07 -2.5267001e-07 -0.0065625923 0 16590900 -0.0065625926 -0.0065625926 4.3791332e-08 1.0508758e-07 2.7460998e-07 -2.4832357e-07 -0.0065625926 0 16591000 -0.006562593 -0.006562593 4.2459921e-08 1.0274524e-07 2.6871873e-07 -2.4408421e-07 -0.006562593 0 16591100 -0.0065625933 -0.0065625933 4.1157718e-08 1.0045715e-07 2.6296472e-07 -2.3994872e-07 -0.0065625933 0 16591200 -0.0065625936 -0.0065625936 3.9884062e-08 9.8221856e-08 2.5734425e-07 -2.3591391e-07 -0.0065625936 0 16591300 -0.0065625939 -0.0065625939 3.8638272e-08 9.6037953e-08 2.5185368e-07 -2.3197682e-07 -0.0065625939 0 16591303 -0.0065625939 -0.0065625939 3.8601327e-08 9.5973216e-08 2.5169094e-07 -2.3186018e-07 -0.0065625939 0 Loop time of 44.3242 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656247422967 -0.00656259387716 -0.00656259388017 Force two-norm initial, final = 3.18534e-05 1.73581e-06 Force max component initial, final = 2.88631e-05 3.16493e-07 Final line search alpha, max atom move = 1 3.16493e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.431 | 40.431 | 40.431 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87058 | 0.87058 | 0.87058 | 0.0 | 1.96 Output | 0.023771 | 0.023771 | 0.023771 | 0.0 | 0.05 Modify | 0.068024 | 0.068024 | 0.068024 | 0.0 | 0.15 Other | | 2.931 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16591303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16591303 -0.0065593462 -0.0065593462 0.0043182066 -0.0038808698 0.0029038234 0.013931666 -0.0065593462 0 16591400 -0.0065593625 -0.0065593625 5.1403388e-07 -1.0684324e-05 1.1640049e-05 5.8637721e-07 -0.0065593625 0 16591500 -0.0065593693 -0.0065593693 4.9861285e-07 3.2126711e-06 3.0883794e-06 -4.8052119e-06 -0.0065593693 0 16591600 -0.0065593757 -0.0065593757 5.038671e-07 3.1554615e-06 2.9749218e-06 -4.618782e-06 -0.0065593757 0 16591700 -0.0065593818 -0.0065593818 5.0779687e-07 3.0687264e-06 2.8937527e-06 -4.4390885e-06 -0.0065593818 0 16591800 -0.0065593876 -0.0065593876 5.1050288e-07 2.9845863e-06 2.8151371e-06 -4.2682147e-06 -0.0065593876 0 16591900 -0.0065593931 -0.0065593931 5.1209824e-07 2.9030417e-06 2.738913e-06 -4.10566e-06 -0.0065593931 0 16592000 -0.0065593983 -0.0065593983 5.126872e-07 2.8240097e-06 2.6650059e-06 -3.9509539e-06 -0.0065593983 0 16592100 -0.0065594033 -0.0065594033 5.1236581e-07 2.7474096e-06 2.5933432e-06 -3.8036554e-06 -0.0065594033 0 16592200 -0.006559408 -0.006559408 5.1122254e-07 2.6731636e-06 2.5238547e-06 -3.6633507e-06 -0.006559408 0 16592300 -0.0065594125 -0.0065594125 5.093388e-07 2.6011958e-06 2.4564722e-06 -3.5296517e-06 -0.0065594125 0 16592400 -0.0065594168 -0.0065594168 5.0678953e-07 2.5314332e-06 2.3911297e-06 -3.4021943e-06 -0.0065594168 0 16592500 -0.0065594209 -0.0065594209 5.0364366e-07 2.4638046e-06 2.3277629e-06 -3.2806365e-06 -0.0065594209 0 16592600 -0.0065594248 -0.0065594248 4.9996454e-07 2.3982416e-06 2.2663095e-06 -3.1646574e-06 -0.0065594248 0 16592700 -0.0065594285 -0.0065594285 4.9581042e-07 2.3346774e-06 2.2067092e-06 -3.0539554e-06 -0.0065594285 0 16592800 -0.006559432 -0.006559432 4.9123477e-07 2.2730479e-06 2.1489036e-06 -2.9482472e-06 -0.006559432 0 16592900 -0.0065594354 -0.0065594354 4.862867e-07 2.2132907e-06 2.0928358e-06 -2.8472664e-06 -0.0065594354 0 16593000 -0.0065594386 -0.0065594386 4.8101125e-07 2.1553454e-06 2.038451e-06 -2.7507627e-06 -0.0065594386 0 16593100 -0.0065594417 -0.0065594417 4.7544969e-07 2.0991537e-06 1.9856959e-06 -2.6585005e-06 -0.0065594417 0 16593200 -0.0065594447 -0.0065594447 4.6963988e-07 2.0446591e-06 1.9345188e-06 -2.5702582e-06 -0.0065594447 0 16593300 -0.0065594475 -0.0065594475 4.6361644e-07 1.991807e-06 1.8848697e-06 -2.4858274e-06 -0.0065594475 0 16593400 -0.0065594502 -0.0065594502 4.5741104e-07 1.9405445e-06 1.8367004e-06 -2.4050117e-06 -0.0065594502 0 16593500 -0.0065594528 -0.0065594528 4.5105264e-07 1.8908204e-06 1.7899637e-06 -2.3276262e-06 -0.0065594528 0 16593600 -0.0065594553 -0.0065594553 4.4456766e-07 1.8425852e-06 1.7446144e-06 -2.2534967e-06 -0.0065594553 0 16593700 -0.0065594577 -0.0065594577 4.379802e-07 1.7957912e-06 1.7006085e-06 -2.182459e-06 -0.0065594577 0 16593800 -0.00655946 -0.00655946 4.3131223e-07 1.7503918e-06 1.6579033e-06 -2.1143584e-06 -0.00655946 0 16593900 -0.0065594622 -0.0065594622 4.2458372e-07 1.7063424e-06 1.6164576e-06 -2.0490489e-06 -0.0065594622 0 16594000 -0.0065594643 -0.0065594643 4.1781281e-07 1.6635997e-06 1.5762316e-06 -1.9863929e-06 -0.0065594643 0 16594100 -0.0065594663 -0.0065594663 4.1101599e-07 1.6221217e-06 1.5371866e-06 -1.9262603e-06 -0.0065594663 0 16594200 -0.0065594683 -0.0065594683 4.0420817e-07 1.5818678e-06 1.4992853e-06 -1.8685286e-06 -0.0065594683 0 16594300 -0.0065594702 -0.0065594702 3.9740283e-07 1.542799e-06 1.4624913e-06 -1.8130819e-06 -0.0065594702 0 16594400 -0.006559472 -0.006559472 3.9061216e-07 1.5048773e-06 1.4267698e-06 -1.7598107e-06 -0.006559472 0 16594500 -0.0065594737 -0.0065594737 3.838471e-07 1.4680661e-06 1.3920869e-06 -1.7086117e-06 -0.0065594737 0 16594600 -0.0065594754 -0.0065594754 3.7711749e-07 1.4323299e-06 1.3584096e-06 -1.6593871e-06 -0.0065594754 0 16594700 -0.006559477 -0.006559477 3.7043216e-07 1.3976345e-06 1.3257064e-06 -1.6120444e-06 -0.006559477 0 16594800 -0.0065594786 -0.0065594786 3.6379897e-07 1.3639467e-06 1.2939464e-06 -1.5664962e-06 -0.0065594786 0 16594900 -0.0065594801 -0.0065594801 3.5722493e-07 1.3312344e-06 1.2631001e-06 -1.5226597e-06 -0.0065594801 0 16595000 -0.0065594816 -0.0065594816 3.5071624e-07 1.2994667e-06 1.2331386e-06 -1.4804566e-06 -0.0065594816 0 16595100 -0.006559483 -0.006559483 3.4427839e-07 1.2686137e-06 1.2040341e-06 -1.4398126e-06 -0.006559483 0 16595200 -0.0065594844 -0.0065594844 3.3791618e-07 1.2386463e-06 1.1757597e-06 -1.4006574e-06 -0.0065594844 0 16595300 -0.0065594857 -0.0065594857 3.3163379e-07 1.2095365e-06 1.1482894e-06 -1.3629245e-06 -0.0065594857 0 16595400 -0.006559487 -0.006559487 3.2543485e-07 1.1812572e-06 1.1215981e-06 -1.3265507e-06 -0.006559487 0 16595500 -0.0065594882 -0.0065594882 3.1932248e-07 1.1537823e-06 1.0956613e-06 -1.2914761e-06 -0.0065594882 0 16595600 -0.0065594894 -0.0065594894 3.1329933e-07 1.1270864e-06 1.0704555e-06 -1.2576439e-06 -0.0065594894 0 16595700 -0.0065594906 -0.0065594906 3.0736759e-07 1.101145e-06 1.0459578e-06 -1.2250001e-06 -0.0065594906 0 16595800 -0.0065594917 -0.0065594917 3.0152909e-07 1.0759345e-06 1.0221463e-06 -1.1934935e-06 -0.0065594917 0 16595900 -0.0065594928 -0.0065594928 2.9578528e-07 1.0514319e-06 9.9899955e-07 -1.1630756e-06 -0.0065594928 0 16596000 -0.0065594938 -0.0065594938 2.901373e-07 1.0276152e-06 9.7649694e-07 -1.1337002e-06 -0.0065594938 0 16596100 -0.0065594949 -0.0065594949 2.8458599e-07 1.0044628e-06 9.5461851e-07 -1.1053233e-06 -0.0065594949 0 16596200 -0.0065594959 -0.0065594959 2.7913191e-07 9.8195408e-07 9.3334493e-07 -1.0779033e-06 -0.0065594959 0 16596300 -0.0065594969 -0.0065594969 2.7377538e-07 9.6006902e-07 9.1265751e-07 -1.0514004e-06 -0.0065594969 0 16596400 -0.0065594978 -0.0065594978 2.6851651e-07 9.3878825e-07 8.9253818e-07 -1.0257769e-06 -0.0065594978 0 16596500 -0.0065594987 -0.0065594987 2.633552e-07 9.1809304e-07 8.7296942e-07 -1.0009969e-06 -0.0065594987 0 16596600 -0.0065594996 -0.0065594996 2.5829118e-07 8.9796527e-07 8.5393433e-07 -9.7702606e-07 -0.0065594996 0 16596700 -0.0065595005 -0.0065595005 2.5332401e-07 8.7838743e-07 8.3541654e-07 -9.5383195e-07 -0.0065595005 0 16596800 -0.0065595013 -0.0065595013 2.4845309e-07 8.5934257e-07 8.174002e-07 -9.3138351e-07 -0.0065595013 0 16596900 -0.0065595022 -0.0065595022 2.4367773e-07 8.4081432e-07 7.9986999e-07 -9.0965113e-07 -0.0065595022 0 16597000 -0.006559503 -0.006559503 2.3899708e-07 8.2278681e-07 7.8281108e-07 -8.8860665e-07 -0.006559503 0 16597100 -0.0065595038 -0.0065595038 2.3441021e-07 8.052447e-07 7.6620911e-07 -8.6822318e-07 -0.0065595038 0 16597200 -0.0065595045 -0.0065595045 2.2991612e-07 7.8817319e-07 7.5005022e-07 -8.4847506e-07 -0.0065595045 0 16597300 -0.0065595053 -0.0065595053 2.2551369e-07 7.7155792e-07 7.3432097e-07 -8.2933782e-07 -0.0065595053 0 16597400 -0.006559506 -0.006559506 2.2120175e-07 7.55385e-07 7.1900837e-07 -8.1078812e-07 -0.006559506 0 16597500 -0.0065595067 -0.0065595067 2.1697908e-07 7.3964102e-07 7.0409984e-07 -7.9280363e-07 -0.0065595067 0 16597600 -0.0065595074 -0.0065595074 2.1284438e-07 7.2431299e-07 6.895832e-07 -7.7536306e-07 -0.0065595074 0 16597700 -0.0065595081 -0.0065595081 2.0879632e-07 7.0938834e-07 6.7544668e-07 -7.5844606e-07 -0.0065595081 0 16597800 -0.0065595087 -0.0065595087 2.0483355e-07 6.9485492e-07 6.6167888e-07 -7.4203315e-07 -0.0065595087 0 16597900 -0.0065595094 -0.0065595094 2.0095465e-07 6.8070094e-07 6.4826876e-07 -7.2610574e-07 -0.0065595094 0 16598000 -0.00655951 -0.00655951 1.9715823e-07 6.6691506e-07 6.3520567e-07 -7.1064605e-07 -0.00655951 0 16598100 -0.0065595107 -0.0065595107 1.9344282e-07 6.5348624e-07 6.2247925e-07 -6.9563705e-07 -0.0065595107 0 16598200 -0.0065595113 -0.0065595113 1.8980697e-07 6.4040382e-07 6.1007953e-07 -6.8106244e-07 -0.0065595113 0 16598300 -0.0065595119 -0.0065595119 1.8624922e-07 6.276575e-07 5.9799679e-07 -6.6690663e-07 -0.0065595119 0 16598400 -0.0065595124 -0.0065595124 1.8276807e-07 6.1523727e-07 5.8622168e-07 -6.5315474e-07 -0.0065595124 0 16598500 -0.006559513 -0.006559513 1.7936208e-07 6.0313351e-07 5.7474514e-07 -6.397924e-07 -0.006559513 0 16598600 -0.0065595136 -0.0065595136 1.7602974e-07 5.9133683e-07 5.6355836e-07 -6.2680595e-07 -0.0065595136 0 16598700 -0.0065595141 -0.0065595141 1.7276961e-07 5.798382e-07 5.5265287e-07 -6.1418225e-07 -0.0065595141 0 16598800 -0.0065595146 -0.0065595146 1.6958018e-07 5.6862885e-07 5.4202041e-07 -6.019087e-07 -0.0065595146 0 16598900 -0.0065595152 -0.0065595152 1.6646002e-07 5.577003e-07 5.3165302e-07 -5.8997325e-07 -0.0065595152 0 16599000 -0.0065595157 -0.0065595157 1.6340767e-07 5.4704433e-07 5.2154299e-07 -5.7836431e-07 -0.0065595157 0 16599100 -0.0065595162 -0.0065595162 1.604217e-07 5.3665303e-07 5.1168285e-07 -5.6707078e-07 -0.0065595162 0 16599200 -0.0065595167 -0.0065595167 1.5750067e-07 5.2651865e-07 5.0206535e-07 -5.5608198e-07 -0.0065595167 0 16599300 -0.0065595172 -0.0065595172 1.5464319e-07 5.1663377e-07 4.926835e-07 -5.4538769e-07 -0.0065595172 0 16599400 -0.0065595176 -0.0065595176 1.5184786e-07 5.0699116e-07 4.8353049e-07 -5.3497807e-07 -0.0065595176 0 16599500 -0.0065595181 -0.0065595181 1.4911331e-07 4.9758385e-07 4.7459978e-07 -5.2484369e-07 -0.0065595181 0 16599600 -0.0065595186 -0.0065595186 1.4643819e-07 4.8840506e-07 4.6588497e-07 -5.1497547e-07 -0.0065595186 0 16599700 -0.006559519 -0.006559519 1.4382115e-07 4.7944824e-07 4.5737992e-07 -5.0536471e-07 -0.006559519 0 16599800 -0.0065595195 -0.0065595195 1.412609e-07 4.7070705e-07 4.4907865e-07 -4.9600301e-07 -0.0065595195 0 16599900 -0.0065595199 -0.0065595199 1.3875612e-07 4.6217531e-07 4.4097536e-07 -4.8688233e-07 -0.0065595199 0 16600000 -0.0065595203 -0.0065595203 1.3630555e-07 4.5384711e-07 4.3306446e-07 -4.7799492e-07 -0.0065595203 0 16600100 -0.0065595207 -0.0065595207 1.3390795e-07 4.4571665e-07 4.2534051e-07 -4.6933332e-07 -0.0065595207 0 16600200 -0.0065595212 -0.0065595212 1.3156208e-07 4.3777835e-07 4.1779826e-07 -4.6089037e-07 -0.0065595212 0 16600300 -0.0065595216 -0.0065595216 1.2926675e-07 4.3002681e-07 4.104326e-07 -4.5265916e-07 -0.0065595216 0 16600400 -0.006559522 -0.006559522 1.2702077e-07 4.2245677e-07 4.0323859e-07 -4.4463304e-07 -0.006559522 0 16600500 -0.0065595224 -0.0065595224 1.2482298e-07 4.1506314e-07 3.9621145e-07 -4.3680563e-07 -0.0065595224 0 16600600 -0.0065595227 -0.0065595227 1.2267226e-07 4.07841e-07 3.8934654e-07 -4.2917075e-07 -0.0065595227 0 16600700 -0.0065595231 -0.0065595231 1.2056748e-07 4.007856e-07 3.8263935e-07 -4.2172249e-07 -0.0065595231 0 16600800 -0.0065595235 -0.0065595235 1.1850756e-07 3.9389228e-07 3.7608552e-07 -4.1445512e-07 -0.0065595235 0 16600900 -0.0065595239 -0.0065595239 1.1649144e-07 3.8715658e-07 3.6968085e-07 -4.0736311e-07 -0.0065595239 0 16601000 -0.0065595242 -0.0065595242 1.1451807e-07 3.8057414e-07 3.6342122e-07 -4.0044117e-07 -0.0065595242 0 16601100 -0.0065595246 -0.0065595246 1.1258642e-07 3.7414076e-07 3.5730267e-07 -3.9368416e-07 -0.0065595246 0 16601200 -0.0065595249 -0.0065595249 1.1069551e-07 3.6785236e-07 3.5132135e-07 -3.8708717e-07 -0.0065595249 0 16601300 -0.0065595253 -0.0065595253 1.0884436e-07 3.6170496e-07 3.4547351e-07 -3.806454e-07 -0.0065595253 0 16601303 -0.0065595253 -0.0065595253 1.0878943e-07 3.6152268e-07 3.4530011e-07 -3.804545e-07 -0.0065595253 0 Loop time of 44.1265 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655934619677 -0.00655952527485 -0.00655952527827 Force two-norm initial, final = 3.98965e-05 1.84896e-06 Force max component initial, final = 3.67892e-05 3.74079e-07 Final line search alpha, max atom move = 1 3.74079e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.662 | 39.662 | 39.662 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0128 | 1.0128 | 1.0128 | 0.0 | 2.30 Output | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.10 Modify | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.07 Other | | 3.376 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16601303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16601303 -0.0065563458 -0.0065563458 0.004244539 -0.0039341532 0.0026570564 0.014010714 -0.0065563458 0 16601309 -0.0065563515 -0.0065563515 0.0020624547 -0.0037069857 0.0011949583 0.0086993915 -0.0065563515 0 Loop time of 0.0263262 on 1 procs for 6 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655634578833 -0.00655635149418 -0.00655635149418 Force two-norm initial, final = 4.01719e-05 2.68346e-05 Force max component initial, final = 3.70083e-05 2.29782e-05 Final line search alpha, max atom move = 0.5 1.14891e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025779 | 0.025779 | 0.025779 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.03 Other | | 0.0003912 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16601309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16601309 -0.0065529297 -0.0065529297 0.0066461067 -0.0074542083 0.0039973627 0.023395166 -0.0065529297 0 16601400 -0.0065529846 -0.0065529846 2.9923223e-07 -1.8707422e-05 2.3408371e-05 -3.8032529e-06 -0.0065529846 0 16601500 -0.0065530134 -0.0065530134 3.1580014e-07 1.4017695e-05 4.1978746e-06 -1.7268169e-05 -0.0065530134 0 16601600 -0.0065530405 -0.0065530405 3.9614546e-07 1.364734e-05 4.0187709e-06 -1.6477674e-05 -0.0065530405 0 16601700 -0.0065530661 -0.0065530661 4.6778677e-07 1.3218999e-05 3.9121675e-06 -1.5727806e-05 -0.0065530661 0 16601800 -0.0065530902 -0.0065530902 5.3143033e-07 1.2806436e-05 3.8084693e-06 -1.5020615e-05 -0.0065530902 0 16601900 -0.006553113 -0.006553113 5.8776748e-07 1.240918e-05 3.7074469e-06 -1.4353324e-05 -0.006553113 0 16602000 -0.0065531345 -0.0065531345 6.3743305e-07 1.2026589e-05 3.6090672e-06 -1.3723357e-05 -0.0065531345 0 16602100 -0.0065531549 -0.0065531549 6.8100993e-07 1.1658053e-05 3.5132939e-06 -1.3128317e-05 -0.0065531549 0 16602200 -0.0065531741 -0.0065531741 7.1903325e-07 1.130299e-05 3.4200871e-06 -1.2565977e-05 -0.0065531741 0 16602300 -0.0065531923 -0.0065531923 7.5199431e-07 1.0960845e-05 3.3294046e-06 -1.2034267e-05 -0.0065531923 0 16602400 -0.0065532096 -0.0065532096 7.8034417e-07 1.0631091e-05 3.2412014e-06 -1.153126e-05 -0.0065532096 0 16602500 -0.0065532259 -0.0065532259 8.0449681e-07 1.0313222e-05 3.1554308e-06 -1.1055163e-05 -0.0065532259 0 16602600 -0.0065532414 -0.0065532414 8.2483225e-07 1.0006757e-05 3.0720444e-06 -1.0604305e-05 -0.0065532414 0 16602700 -0.0065532561 -0.0065532561 8.4169922e-07 9.7112363e-06 2.9909928e-06 -1.0177131e-05 -0.0065532561 0 16602800 -0.0065532701 -0.0065532701 8.5541774e-07 9.4262207e-06 2.9122253e-06 -9.7721928e-06 -0.0065532701 0 16602900 -0.0065532833 -0.0065532833 8.6628137e-07 9.1512911e-06 2.8356908e-06 -9.3881378e-06 -0.0065532833 0 16603000 -0.0065532959 -0.0065532959 8.7455945e-07 8.8860467e-06 2.7613377e-06 -9.0237061e-06 -0.0065532959 0 16603100 -0.0065533079 -0.0065533079 8.8049891e-07 8.6301046e-06 2.689114e-06 -8.6777219e-06 -0.0065533079 0 16603200 -0.0065533194 -0.0065533194 8.8432621e-07 8.3830985e-06 2.6189677e-06 -8.3490876e-06 -0.0065533194 0 16603300 -0.0065533302 -0.0065533302 8.8624889e-07 8.1446783e-06 2.550847e-06 -8.0367786e-06 -0.0065533302 0 16603400 -0.0065533406 -0.0065533406 8.8645716e-07 7.9145089e-06 2.4847002e-06 -7.7398376e-06 -0.0065533406 0 16603500 -0.0065533505 -0.0065533505 8.8512524e-07 7.6922698e-06 2.420476e-06 -7.4573701e-06 -0.0065533505 0 16603600 -0.00655336 -0.00655336 8.8241268e-07 7.4776541e-06 2.3581236e-06 -7.1885397e-06 -0.00655336 0 16603700 -0.006553369 -0.006553369 8.7846554e-07 7.2703682e-06 2.2975928e-06 -6.9325644e-06 -0.006553369 0 16603800 -0.0065533776 -0.0065533776 8.7341746e-07 7.0701309e-06 2.2388339e-06 -6.6887124e-06 -0.0065533776 0 16603900 -0.0065533859 -0.0065533859 8.6739066e-07 6.8766727e-06 2.181798e-06 -6.4562987e-06 -0.0065533859 0 16604000 -0.0065533938 -0.0065533938 8.6049688e-07 6.6897357e-06 2.126437e-06 -6.2346821e-06 -0.0065533938 0 16604100 -0.0065534013 -0.0065534013 8.5283822e-07 6.5090726e-06 2.0727037e-06 -6.0232616e-06 -0.0065534013 0 16604200 -0.0065534086 -0.0065534086 8.4450786e-07 6.3344465e-06 2.0205515e-06 -5.8214745e-06 -0.0065534086 0 16604300 -0.0065534155 -0.0065534155 8.3559089e-07 6.1656304e-06 1.9699351e-06 -5.6287928e-06 -0.0065534155 0 16604400 -0.0065534222 -0.0065534222 8.2616487e-07 6.0024064e-06 1.9208097e-06 -5.4447215e-06 -0.0065534222 0 16604500 -0.0065534286 -0.0065534286 8.1630051e-07 5.8445659e-06 1.8731319e-06 -5.2687962e-06 -0.0065534286 0 16604600 -0.0065534348 -0.0065534348 8.0606214e-07 5.6919085e-06 1.8268588e-06 -5.1005809e-06 -0.0065534348 0 16604700 -0.0065534407 -0.0065534407 7.9550833e-07 5.5442424e-06 1.7819489e-06 -4.9396663e-06 -0.0065534407 0 16604800 -0.0065534464 -0.0065534464 7.8469225e-07 5.401383e-06 1.7383615e-06 -4.7856678e-06 -0.0065534464 0 16604900 -0.0065534519 -0.0065534519 7.7366222e-07 5.2631538e-06 1.6960569e-06 -4.638224e-06 -0.0065534519 0 16605000 -0.0065534572 -0.0065534572 7.6246206e-07 5.1293849e-06 1.6549964e-06 -4.4969951e-06 -0.0065534572 0 16605100 -0.0065534623 -0.0065534623 7.511314e-07 4.9999135e-06 1.6151423e-06 -4.3616615e-06 -0.0065534623 0 16605200 -0.0065534672 -0.0065534672 7.3970614e-07 4.8745832e-06 1.5764579e-06 -4.2319226e-06 -0.0065534672 0 16605300 -0.0065534719 -0.0065534719 7.2821867e-07 4.7532439e-06 1.5389074e-06 -4.1074953e-06 -0.0065534719 0 16605400 -0.0065534765 -0.0065534765 7.1669818e-07 4.6357514e-06 1.5024562e-06 -3.988113e-06 -0.0065534765 0 16605500 -0.0065534809 -0.0065534809 7.0517096e-07 4.5219671e-06 1.4670704e-06 -3.8735247e-06 -0.0065534809 0 16605600 -0.0065534852 -0.0065534852 6.936606e-07 4.4117582e-06 1.4327172e-06 -3.7634936e-06 -0.0065534852 0 16605700 -0.0065534893 -0.0065534893 6.8218823e-07 4.3049967e-06 1.3993647e-06 -3.6577966e-06 -0.0065534893 0 16605800 -0.0065534933 -0.0065534933 6.7077276e-07 4.2015598e-06 1.3669818e-06 -3.5562233e-06 -0.0065534933 0 16605900 -0.0065534972 -0.0065534972 6.59431e-07 4.1013295e-06 1.3355384e-06 -3.4585749e-06 -0.0065534972 0 16606000 -0.0065535009 -0.0065535009 6.4817792e-07 4.0041924e-06 1.3050054e-06 -3.3646641e-06 -0.0065535009 0 16606100 -0.0065535046 -0.0065535046 6.3702672e-07 3.9100395e-06 1.2753544e-06 -3.2743137e-06 -0.0065535046 0 16606200 -0.0065535081 -0.0065535081 6.2598906e-07 3.8187658e-06 1.2465578e-06 -3.1873564e-06 -0.0065535081 0 16606300 -0.0065535115 -0.0065535115 6.1507514e-07 3.7302706e-06 1.2185891e-06 -3.1036342e-06 -0.0065535115 0 16606400 -0.0065535148 -0.0065535148 6.0429388e-07 3.644457e-06 1.1914222e-06 -3.0229976e-06 -0.0065535148 0 16606500 -0.006553518 -0.006553518 5.9365298e-07 3.5612316e-06 1.1650323e-06 -2.945305e-06 -0.006553518 0 16606600 -0.0065535212 -0.0065535212 5.8315905e-07 3.4805049e-06 1.1393948e-06 -2.8704226e-06 -0.0065535212 0 16606700 -0.0065535242 -0.0065535242 5.728177e-07 3.4021905e-06 1.1144864e-06 -2.7982238e-06 -0.0065535242 0 16606800 -0.0065535272 -0.0065535272 5.6263368e-07 3.3262055e-06 1.0902842e-06 -2.7285886e-06 -0.0065535272 0 16606900 -0.00655353 -0.00655353 5.5261088e-07 3.2524699e-06 1.066766e-06 -2.6614032e-06 -0.00655353 0 16607000 -0.0065535328 -0.0065535328 5.4275243e-07 3.1809068e-06 1.0439105e-06 -2.59656e-06 -0.0065535328 0 16607100 -0.0065535356 -0.0065535356 5.3306083e-07 3.1114423e-06 1.0216968e-06 -2.5339566e-06 -0.0065535356 0 16607200 -0.0065535382 -0.0065535382 5.2353796e-07 3.0440052e-06 1.0001051e-06 -2.4734963e-06 -0.0065535382 0 16607300 -0.0065535408 -0.0065535408 5.1418514e-07 2.9785268e-06 9.7911568e-07 -2.4150871e-06 -0.0065535408 0 16607400 -0.0065535433 -0.0065535433 5.0500317e-07 2.9149412e-06 9.5870986e-07 -2.3586415e-06 -0.0065535433 0 16607500 -0.0065535458 -0.0065535458 4.9599244e-07 2.8531847e-06 9.388694e-07 -2.3040768e-06 -0.0065535458 0 16607600 -0.0065535482 -0.0065535482 4.8715291e-07 2.7931961e-06 9.1957664e-07 -2.251314e-06 -0.0065535482 0 16607700 -0.0065535505 -0.0065535505 4.784842e-07 2.7349165e-06 9.0081453e-07 -2.2002785e-06 -0.0065535505 0 16607800 -0.0065535528 -0.0065535528 4.6998558e-07 2.6782891e-06 8.8256653e-07 -2.1508989e-06 -0.0065535528 0 16607900 -0.006553555 -0.006553555 4.6165607e-07 2.6232591e-06 8.6481668e-07 -2.1031075e-06 -0.006553555 0 16608000 -0.0065535572 -0.0065535572 4.5349439e-07 2.5697737e-06 8.4754948e-07 -2.05684e-06 -0.0065535572 0 16608100 -0.0065535594 -0.0065535594 4.4549906e-07 2.5177822e-06 8.3074998e-07 -2.012035e-06 -0.0065535594 0 16608200 -0.0065535614 -0.0065535614 4.3766839e-07 2.4672356e-06 8.1440368e-07 -1.9686341e-06 -0.0065535614 0 16608300 -0.0065535635 -0.0065535635 4.3000052e-07 2.4180867e-06 7.9849659e-07 -1.9265817e-06 -0.0065535635 0 16608400 -0.0065535655 -0.0065535655 4.2249342e-07 2.3702899e-06 7.8301513e-07 -1.8858248e-06 -0.0065535655 0 16608500 -0.0065535674 -0.0065535674 4.1514494e-07 2.3238015e-06 7.6794618e-07 -1.8463129e-06 -0.0065535674 0 16608600 -0.0065535693 -0.0065535693 4.0795282e-07 2.2785792e-06 7.5327707e-07 -1.8079978e-06 -0.0065535693 0 16608700 -0.0065535712 -0.0065535712 4.009147e-07 2.2345821e-06 7.3899551e-07 -1.7708335e-06 -0.0065535712 0 16608800 -0.006553573 -0.006553573 3.9402812e-07 2.191771e-06 7.2508963e-07 -1.7347762e-06 -0.006553573 0 16608900 -0.0065535748 -0.0065535748 3.8729056e-07 2.1501078e-06 7.1154794e-07 -1.6997841e-06 -0.0065535748 0 16609000 -0.0065535765 -0.0065535765 3.8069946e-07 2.1095562e-06 6.9835932e-07 -1.6658171e-06 -0.0065535765 0 16609100 -0.0065535782 -0.0065535782 3.7425218e-07 2.0700807e-06 6.8551302e-07 -1.6328371e-06 -0.0065535782 0 16609200 -0.0065535799 -0.0065535799 3.6794609e-07 2.0316472e-06 6.7299864e-07 -1.6008076e-06 -0.0065535799 0 16609300 -0.0065535816 -0.0065535816 3.617785e-07 1.9942231e-06 6.6080611e-07 -1.5696937e-06 -0.0065535816 0 16609400 -0.0065535832 -0.0065535832 3.5574671e-07 1.9577765e-06 6.489257e-07 -1.5394621e-06 -0.0065535832 0 16609500 -0.0065535848 -0.0065535848 3.4984802e-07 1.9222769e-06 6.3734799e-07 -1.5100809e-06 -0.0065535848 0 16609600 -0.0065535863 -0.0065535863 3.4407973e-07 1.8876948e-06 6.2606388e-07 -1.4815195e-06 -0.0065535863 0 16609700 -0.0065535878 -0.0065535878 3.3843914e-07 1.8540016e-06 6.1506454e-07 -1.4537487e-06 -0.0065535878 0 16609800 -0.0065535893 -0.0065535893 3.3292355e-07 1.8211699e-06 6.0434145e-07 -1.4267407e-06 -0.0065535893 0 16609900 -0.0065535908 -0.0065535908 3.2753029e-07 1.789173e-06 5.9388635e-07 -1.4004685e-06 -0.0065535908 0 16610000 -0.0065535922 -0.0065535922 3.2225669e-07 1.7579854e-06 5.8369127e-07 -1.3749066e-06 -0.0065535922 0 16610100 -0.0065535937 -0.0065535937 3.1710013e-07 1.7275823e-06 5.7374848e-07 -1.3500303e-06 -0.0065535937 0 16610200 -0.0065535951 -0.0065535951 3.12058e-07 1.6979397e-06 5.640505e-07 -1.3258162e-06 -0.0065535951 0 16610300 -0.0065535964 -0.0065535964 3.0712771e-07 1.6690346e-06 5.545901e-07 -1.3022415e-06 -0.0065535964 0 16610400 -0.0065535978 -0.0065535978 3.0230673e-07 1.6408446e-06 5.453603e-07 -1.2792847e-06 -0.0065535978 0 16610500 -0.0065535991 -0.0065535991 2.9759253e-07 1.6133482e-06 5.3635431e-07 -1.2569249e-06 -0.0065535991 0 16610600 -0.0065536004 -0.0065536004 2.9298264e-07 1.5865245e-06 5.2756557e-07 -1.2351422e-06 -0.0065536004 0 16610700 -0.0065536016 -0.0065536016 2.8847463e-07 1.5603535e-06 5.1898775e-07 -1.2139174e-06 -0.0065536016 0 16610800 -0.0065536029 -0.0065536029 2.840661e-07 1.5348157e-06 5.1061471e-07 -1.1932321e-06 -0.0065536029 0 16610900 -0.0065536041 -0.0065536041 2.797547e-07 1.5098923e-06 5.0244052e-07 -1.1730687e-06 -0.0065536041 0 16611000 -0.0065536053 -0.0065536053 2.755381e-07 1.485565e-06 4.944594e-07 -1.1534101e-06 -0.0065536053 0 16611100 -0.0065536065 -0.0065536065 2.7141403e-07 1.4618165e-06 4.866658e-07 -1.1342402e-06 -0.0065536065 0 16611200 -0.0065536077 -0.0065536077 2.6738027e-07 1.4386296e-06 4.7905434e-07 -1.1155431e-06 -0.0065536077 0 16611300 -0.0065536088 -0.0065536088 2.6343462e-07 1.415988e-06 4.7161979e-07 -1.0973039e-06 -0.0065536088 0 16611309 -0.0065536089 -0.0065536089 2.6308377e-07 1.4139764e-06 4.7095919e-07 -1.0956843e-06 -0.0065536089 0 Loop time of 44.1373 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655292970489 -0.00655360893754 -0.00655360894894 Force two-norm initial, final = 6.81211e-05 3.37718e-06 Force max component initial, final = 6.18045e-05 8.66816e-07 Final line search alpha, max atom move = 1 8.66816e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.957 | 39.957 | 39.957 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2654 | 1.2654 | 1.2654 | 0.0 | 2.87 Output | 0.0033627 | 0.0033627 | 0.0033627 | 0.0 | 0.01 Modify | 0.047333 | 0.047333 | 0.047333 | 0.0 | 0.11 Other | | 2.864 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16611309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16611309 -0.0065509213 -0.0065509213 0.0036744025 -0.0034273258 0.0020099073 0.012440626 -0.0065509213 0 16611400 -0.0065509364 -0.0065509364 1.1187901e-06 -7.5301137e-06 1.0544285e-05 3.4219864e-07 -0.0065509364 0 16611500 -0.0065509445 -0.0065509445 1.0790004e-06 8.1794367e-06 1.8652435e-06 -6.8076789e-06 -0.0065509445 0 16611600 -0.0065509523 -0.0065509523 1.0666363e-06 7.9848083e-06 1.7857821e-06 -6.5706816e-06 -0.0065509523 0 16611700 -0.0065509597 -0.0065509597 1.0535718e-06 7.7628385e-06 1.7404312e-06 -6.3425543e-06 -0.0065509597 0 16611800 -0.0065509668 -0.0065509668 1.0399045e-06 7.5483961e-06 1.6964575e-06 -6.1251402e-06 -0.0065509668 0 16611900 -0.0065509736 -0.0065509736 1.0257267e-06 7.3412826e-06 1.6537343e-06 -5.9178367e-06 -0.0065509736 0 16612000 -0.0065509801 -0.0065509801 1.0111225e-06 7.1412176e-06 1.6122303e-06 -5.7200804e-06 -0.0065509801 0 16612100 -0.0065509864 -0.0065509864 9.9616776e-07 6.9479319e-06 1.5719146e-06 -5.5313433e-06 -0.0065509864 0 16612200 -0.0065509924 -0.0065509924 9.8093142e-07 6.761168e-06 1.5327565e-06 -5.3511303e-06 -0.0065509924 0 16612300 -0.0065509982 -0.0065509982 9.6547576e-07 6.580679e-06 1.4947256e-06 -5.1789773e-06 -0.0065509982 0 16612400 -0.0065510037 -0.0065510037 9.4985703e-07 6.406228e-06 1.4577918e-06 -5.0144487e-06 -0.0065510037 0 16612500 -0.006551009 -0.006551009 9.3412597e-07 6.2375882e-06 1.4219255e-06 -4.8571358e-06 -0.006551009 0 16612600 -0.0065510141 -0.0065510141 9.1832824e-07 6.074542e-06 1.3870975e-06 -4.7066548e-06 -0.0065510141 0 16612700 -0.0065510191 -0.0065510191 9.0250486e-07 5.9168806e-06 1.3532791e-06 -4.5626451e-06 -0.0065510191 0 16612800 -0.0065510238 -0.0065510238 8.8669263e-07 5.764404e-06 1.3204419e-06 -4.424768e-06 -0.0065510238 0 16612900 -0.0065510284 -0.0065510284 8.7092445e-07 5.61692e-06 1.2885582e-06 -4.2927049e-06 -0.0065510284 0 16613000 -0.0065510328 -0.0065510328 8.5522969e-07 5.4742445e-06 1.257601e-06 -4.1661564e-06 -0.0065510328 0 16613100 -0.0065510371 -0.0065510371 8.3963443e-07 5.3362005e-06 1.2275434e-06 -4.0448406e-06 -0.0065510371 0 16613200 -0.0065510412 -0.0065510412 8.2416184e-07 5.2026183e-06 1.1983594e-06 -3.9284922e-06 -0.0065510412 0 16613300 -0.0065510452 -0.0065510452 8.0883235e-07 5.073335e-06 1.1700236e-06 -3.8168616e-06 -0.0065510452 0 16613400 -0.0065510491 -0.0065510491 7.9366393e-07 4.9481941e-06 1.1425111e-06 -3.7097135e-06 -0.0065510491 0 16613500 -0.0065510528 -0.0065510528 7.786723e-07 4.8270455e-06 1.1157975e-06 -3.606826e-06 -0.0065510528 0 16613600 -0.0065510564 -0.0065510564 7.6387112e-07 4.7097446e-06 1.089859e-06 -3.5079903e-06 -0.0065510564 0 16613700 -0.0065510599 -0.0065510599 7.4927219e-07 4.5961531e-06 1.0646726e-06 -3.4130091e-06 -0.0065510599 0 16613800 -0.0065510633 -0.0065510633 7.3488561e-07 4.4861376e-06 1.0402157e-06 -3.3216965e-06 -0.0065510633 0 16613900 -0.0065510666 -0.0065510666 7.2071994e-07 4.3795704e-06 1.0164662e-06 -3.2338768e-06 -0.0065510666 0 16614000 -0.0065510698 -0.0065510698 7.0678233e-07 4.2763283e-06 9.9340296e-07 -3.1493843e-06 -0.0065510698 0 16614100 -0.0065510729 -0.0065510729 6.9307867e-07 4.1762933e-06 9.7100499e-07 -3.0680622e-06 -0.0065510729 0 16614200 -0.006551076 -0.006551076 6.7961368e-07 4.0793517e-06 9.4925207e-07 -2.9897627e-06 -0.006551076 0 16614300 -0.0065510789 -0.0065510789 6.6639105e-07 3.9853944e-06 9.2812455e-07 -2.9143458e-06 -0.0065510789 0 16614400 -0.0065510818 -0.0065510818 6.5341355e-07 3.8943163e-06 9.0760326e-07 -2.8416789e-06 -0.0065510818 0 16614500 -0.0065510846 -0.0065510846 6.4068306e-07 3.8060166e-06 8.8766964e-07 -2.771637e-06 -0.0065510846 0 16614600 -0.0065510873 -0.0065510873 6.2820072e-07 3.720398e-06 8.683056e-07 -2.7041014e-06 -0.0065510873 0 16614700 -0.0065510899 -0.0065510899 6.1596699e-07 3.6373673e-06 8.4949363e-07 -2.6389599e-06 -0.0065510899 0 16614800 -0.0065510925 -0.0065510925 6.0398171e-07 3.5568345e-06 8.3121671e-07 -2.5761061e-06 -0.0065510925 0 16614900 -0.006551095 -0.006551095 5.9224416e-07 3.4787132e-06 8.134583e-07 -2.5154391e-06 -0.006551095 0 16615000 -0.0065510975 -0.0065510975 5.8075312e-07 3.4029204e-06 7.9620239e-07 -2.4568634e-06 -0.0065510975 0 16615100 -0.0065510999 -0.0065510999 5.69507e-07 3.3293758e-06 7.7943344e-07 -2.4002883e-06 -0.0065510999 0 16615200 -0.0065511022 -0.0065511022 5.5850373e-07 3.2580026e-06 7.6313637e-07 -2.3456278e-06 -0.0065511022 0 16615300 -0.0065511045 -0.0065511045 5.4774098e-07 3.1887266e-06 7.4729658e-07 -2.2928002e-06 -0.0065511045 0 16615400 -0.0065511067 -0.0065511067 5.3721606e-07 3.1214764e-06 7.3189987e-07 -2.2417281e-06 -0.0065511067 0 16615500 -0.0065511089 -0.0065511089 5.2692606e-07 3.0561833e-06 7.1693252e-07 -2.1923376e-06 -0.0065511089 0 16615600 -0.0065511111 -0.0065511111 5.1686781e-07 2.9927811e-06 7.0238123e-07 -2.1445589e-06 -0.0065511111 0 16615700 -0.0065511131 -0.0065511131 5.0703796e-07 2.9312062e-06 6.8823309e-07 -2.0983254e-06 -0.0065511131 0 16615800 -0.0065511152 -0.0065511152 4.97433e-07 2.8713971e-06 6.7447561e-07 -2.0535737e-06 -0.0065511152 0 16615900 -0.0065511172 -0.0065511172 4.8804928e-07 2.8132948e-06 6.610967e-07 -2.0102437e-06 -0.0065511172 0 16616000 -0.0065511192 -0.0065511192 4.7888301e-07 2.7568424e-06 6.4808462e-07 -1.968278e-06 -0.0065511192 0 16616100 -0.0065511211 -0.0065511211 4.6993031e-07 2.701985e-06 6.3542802e-07 -1.9276221e-06 -0.0065511211 0 16616200 -0.006551123 -0.006551123 4.6118725e-07 2.6486697e-06 6.2311593e-07 -1.8882239e-06 -0.006551123 0 16616300 -0.0065511248 -0.0065511248 4.526498e-07 2.5968457e-06 6.1113768e-07 -1.850034e-06 -0.0065511248 0 16616400 -0.0065511266 -0.0065511266 4.4431391e-07 2.5464639e-06 5.9948297e-07 -1.8130052e-06 -0.0065511266 0 16616500 -0.0065511284 -0.0065511284 4.3617548e-07 2.497477e-06 5.8814182e-07 -1.7770923e-06 -0.0065511284 0 16616600 -0.0065511302 -0.0065511302 4.2823044e-07 2.4498393e-06 5.7710459e-07 -1.7422526e-06 -0.0065511302 0 16616700 -0.0065511319 -0.0065511319 4.2047466e-07 2.4035071e-06 5.6636192e-07 -1.708445e-06 -0.0065511319 0 16616800 -0.0065511336 -0.0065511336 4.1290403e-07 2.3584378e-06 5.5590474e-07 -1.6756304e-06 -0.0065511336 0 16616900 -0.0065511352 -0.0065511352 4.0551446e-07 2.3145906e-06 5.4572432e-07 -1.6437715e-06 -0.0065511352 0 16617000 -0.0065511368 -0.0065511368 3.9830189e-07 2.2719261e-06 5.3581216e-07 -1.6128326e-06 -0.0065511368 0 16617100 -0.0065511384 -0.0065511384 3.9126228e-07 2.2304064e-06 5.2616008e-07 -1.5827797e-06 -0.0065511384 0 16617200 -0.00655114 -0.00655114 3.8439161e-07 2.1899948e-06 5.1676011e-07 -1.5535801e-06 -0.00655114 0 16617300 -0.0065511415 -0.0065511415 3.7768593e-07 2.150656e-06 5.0760459e-07 -1.5252028e-06 -0.0065511415 0 16617400 -0.006551143 -0.006551143 3.7114133e-07 2.1123558e-06 4.9868607e-07 -1.4976179e-06 -0.006551143 0 16617500 -0.0065511445 -0.0065511445 3.6475392e-07 2.0750613e-06 4.8999736e-07 -1.4707969e-06 -0.0065511445 0 16617600 -0.006551146 -0.006551146 3.585199e-07 2.0387409e-06 4.8153149e-07 -1.4447127e-06 -0.006551146 0 16617700 -0.0065511474 -0.0065511474 3.5243553e-07 2.0033638e-06 4.7328172e-07 -1.419339e-06 -0.0065511474 0 16617800 -0.0065511489 -0.0065511489 3.4649709e-07 1.9689006e-06 4.6524155e-07 -1.3946509e-06 -0.0065511489 0 16617900 -0.0065511503 -0.0065511503 3.4070096e-07 1.9353226e-06 4.5740463e-07 -1.3706244e-06 -0.0065511503 0 16618000 -0.0065511516 -0.0065511516 3.3504357e-07 1.9026024e-06 4.4976488e-07 -1.3472366e-06 -0.0065511516 0 16618100 -0.006551153 -0.006551153 3.2952144e-07 1.8707134e-06 4.423164e-07 -1.3244654e-06 -0.006551153 0 16618200 -0.0065511543 -0.0065511543 3.241311e-07 1.8396298e-06 4.3505345e-07 -1.3022899e-06 -0.0065511543 0 16618300 -0.0065511556 -0.0065511556 3.188692e-07 1.8093269e-06 4.279705e-07 -1.2806897e-06 -0.0065511556 0 16618400 -0.0065511569 -0.0065511569 3.1373246e-07 1.7797807e-06 4.210622e-07 -1.2596455e-06 -0.0065511569 0 16618500 -0.0065511582 -0.0065511582 3.0871764e-07 1.7509682e-06 4.1432336e-07 -1.2391387e-06 -0.0065511582 0 16618600 -0.0065511594 -0.0065511594 3.0382157e-07 1.722867e-06 4.0774897e-07 -1.2191513e-06 -0.0065511594 0 16618700 -0.0065511607 -0.0065511607 2.9904119e-07 1.6954556e-06 4.0133419e-07 -1.1996662e-06 -0.0065511607 0 16618800 -0.0065511619 -0.0065511619 2.9437346e-07 1.6687131e-06 3.950743e-07 -1.180667e-06 -0.0065511619 0 16618900 -0.0065511631 -0.0065511631 2.8981544e-07 1.6426193e-06 3.8896475e-07 -1.1621377e-06 -0.0065511631 0 16619000 -0.0065511643 -0.0065511643 2.8536426e-07 1.6171549e-06 3.8300116e-07 -1.1440633e-06 -0.0065511643 0 16619100 -0.0065511654 -0.0065511654 2.810171e-07 1.5923011e-06 3.7717926e-07 -1.126429e-06 -0.0065511654 0 16619200 -0.0065511666 -0.0065511666 2.7677121e-07 1.5680396e-06 3.7149493e-07 -1.1092209e-06 -0.0065511666 0 16619300 -0.0065511677 -0.0065511677 2.7262392e-07 1.5443529e-06 3.6594416e-07 -1.0924253e-06 -0.0065511677 0 16619400 -0.0065511688 -0.0065511688 2.6857264e-07 1.5212241e-06 3.6052312e-07 -1.0760293e-06 -0.0065511688 0 16619500 -0.0065511699 -0.0065511699 2.6461478e-07 1.4986367e-06 3.5522803e-07 -1.0600204e-06 -0.0065511699 0 16619600 -0.006551171 -0.006551171 2.6074791e-07 1.476575e-06 3.5005531e-07 -1.0443865e-06 -0.006551171 0 16619700 -0.0065511721 -0.0065511721 2.5696958e-07 1.4550234e-06 3.4500143e-07 -1.0291161e-06 -0.0065511721 0 16619800 -0.0065511732 -0.0065511732 2.5327746e-07 1.4339674e-06 3.4006301e-07 -1.014198e-06 -0.0065511732 0 16619900 -0.0065511742 -0.0065511742 2.4966923e-07 1.4133924e-06 3.3523674e-07 -9.9962143e-07 -0.0065511742 0 16620000 -0.0065511752 -0.0065511752 2.4614268e-07 1.3932846e-06 3.3051946e-07 -9.8537605e-07 -0.0065511752 0 16620100 -0.0065511763 -0.0065511763 2.4269562e-07 1.3736307e-06 3.2590808e-07 -9.7145189e-07 -0.0065511763 0 16620200 -0.0065511773 -0.0065511773 2.3932594e-07 1.3544175e-06 3.2139961e-07 -9.5783934e-07 -0.0065511773 0 16620300 -0.0065511783 -0.0065511783 2.3603158e-07 1.3356327e-06 3.1699118e-07 -9.4452913e-07 -0.0065511783 0 16620400 -0.0065511792 -0.0065511792 2.3281054e-07 1.317264e-06 3.1267996e-07 -9.3151232e-07 -0.0065511792 0 16620500 -0.0065511802 -0.0065511802 2.2966086e-07 1.2992996e-06 3.0846327e-07 -9.1878032e-07 -0.0065511802 0 16620600 -0.0065511812 -0.0065511812 2.2658066e-07 1.2817283e-06 3.0433847e-07 -9.063248e-07 -0.0065511812 0 16620700 -0.0065511821 -0.0065511821 2.2356807e-07 1.264539e-06 3.0030301e-07 -8.9413777e-07 -0.0065511821 0 16620800 -0.006551183 -0.006551183 2.2062131e-07 1.247721e-06 2.9635443e-07 -8.8221145e-07 -0.006551183 0 16620900 -0.006551184 -0.006551184 2.1773863e-07 1.231264e-06 2.9249034e-07 -8.7053842e-07 -0.006551184 0 16621000 -0.0065511849 -0.0065511849 2.1491834e-07 1.215158e-06 2.8870844e-07 -8.5911145e-07 -0.0065511849 0 16621100 -0.0065511858 -0.0065511858 2.1215878e-07 1.1993934e-06 2.8500648e-07 -8.4792358e-07 -0.0065511858 0 16621200 -0.0065511867 -0.0065511867 2.0945835e-07 1.1839609e-06 2.8138228e-07 -8.3696809e-07 -0.0065511867 0 16621300 -0.0065511875 -0.0065511875 2.0681549e-07 1.1688512e-06 2.7783374e-07 -8.262385e-07 -0.0065511875 0 16621309 -0.0065511876 -0.0065511876 2.065804e-07 1.1675069e-06 2.7751802e-07 -8.252837e-07 -0.0065511876 0 Loop time of 43.9656 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655092130573 -0.00655118761493 -0.00655118762366 Force two-norm initial, final = 3.57755e-05 2.95424e-06 Force max component initial, final = 3.28796e-05 7.42188e-07 Final line search alpha, max atom move = 1 7.42188e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.395 | 39.395 | 39.395 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0684 | 1.0684 | 1.0684 | 0.0 | 2.43 Output | 0.0035243 | 0.0035243 | 0.0035243 | 0.0 | 0.01 Modify | 0.09266 | 0.09266 | 0.09266 | 0.0 | 0.21 Other | | 3.406 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16621309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16621309 -0.0065489266 -0.0065489266 0.0031440962 -0.0024608971 0.0016253844 0.010267801 -0.0065489266 0 16621400 -0.0065489365 -0.0065489365 1.1421464e-06 -4.6717488e-06 7.5065843e-06 5.9160353e-07 -0.0065489365 0 16621500 -0.0065489419 -0.0065489419 1.1017309e-06 7.1919866e-06 1.2914111e-06 -5.1782051e-06 -0.0065489419 0 16621600 -0.006548947 -0.006548947 1.0824357e-06 7.0212021e-06 1.2355174e-06 -5.0094126e-06 -0.006548947 0 16621700 -0.0065489519 -0.0065489519 1.0630841e-06 6.8308601e-06 1.2048069e-06 -4.8464149e-06 -0.0065489519 0 16621800 -0.0065489566 -0.0065489566 1.0437268e-06 6.6468718e-06 1.1750225e-06 -4.6907139e-06 -0.0065489566 0 16621900 -0.0065489612 -0.0065489612 1.0244075e-06 6.4690658e-06 1.1460727e-06 -4.5419161e-06 -0.0065489612 0 16622000 -0.0065489655 -0.0065489655 1.0051649e-06 6.2972105e-06 1.1179371e-06 -4.3996528e-06 -0.0065489655 0 16622100 -0.0065489697 -0.0065489697 9.8603378e-07 6.1310836e-06 1.0905954e-06 -4.2635777e-06 -0.0065489697 0 16622200 -0.0065489737 -0.0065489737 9.6704473e-07 5.9704718e-06 1.0640277e-06 -4.1333653e-06 -0.0065489737 0 16622300 -0.0065489776 -0.0065489776 9.4822491e-07 5.8151705e-06 1.038214e-06 -4.0087098e-06 -0.0065489776 0 16622400 -0.0065489814 -0.0065489814 9.2959821e-07 5.6649835e-06 1.0131346e-06 -3.8893234e-06 -0.0065489814 0 16622500 -0.006548985 -0.006548985 9.1118556e-07 5.5197221e-06 9.8877018e-07 -3.7749356e-06 -0.006548985 0 16622543 -0.0065489865 -0.0065489865 9.0352055e-07 5.4601375e-06 9.7874569e-07 -3.7283215e-06 -0.0065489865 0 Loop time of 5.45634 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654892658959 -0.00654898647471 -0.00654898647471 Force two-norm initial, final = 2.92506e-05 5.91514e-06 Force max component initial, final = 2.7144e-05 1.81403e-06 Final line search alpha, max atom move = 0.5 9.07017e-07 Iterations, force evaluations = 1234 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9806 | 4.9806 | 4.9806 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095458 | 0.095458 | 0.095458 | 0.0 | 1.75 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.3785 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16622543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16622543 -0.006546998 -0.006546998 0.002793516 -0.0018456221 0.0016061013 0.0086200689 -0.006546998 0 16622600 -0.0065470072 -0.0065470072 2.3209758e-06 -7.9416062e-05 2.564786e-05 6.0731129e-05 -0.0065470072 0 16622700 -0.006547017 -0.006547017 1.3745408e-06 1.0794457e-05 1.639902e-06 -8.3107365e-06 -0.006547017 0 16622800 -0.0065470264 -0.0065470264 1.3576108e-06 1.0649141e-05 1.4583796e-06 -8.0346885e-06 -0.0065470264 0 16622900 -0.0065470354 -0.0065470354 1.3398355e-06 1.0346088e-05 1.4222492e-06 -7.7488305e-06 -0.0065470354 0 16623000 -0.006547044 -0.006547044 1.32134e-06 1.0053317e-05 1.3874406e-06 -7.4767378e-06 -0.006547044 0 16623100 -0.0065470522 -0.0065470522 1.3022415e-06 9.7708392e-06 1.3535047e-06 -7.2176192e-06 -0.0065470522 0 16623200 -0.00654706 -0.00654706 1.2826465e-06 9.498247e-06 1.3204293e-06 -6.9707368e-06 -0.00654706 0 16623300 -0.0065470675 -0.0065470675 1.2626509e-06 9.2351503e-06 1.2882023e-06 -6.7353999e-06 -0.0065470675 0 16623400 -0.0065470747 -0.0065470747 1.2423416e-06 8.9811758e-06 1.2568107e-06 -6.5109617e-06 -0.0065470747 0 16623500 -0.0065470816 -0.0065470816 1.2217969e-06 8.7359666e-06 1.2262406e-06 -6.2968165e-06 -0.0065470816 0 16623600 -0.0065470883 -0.0065470883 1.2010873e-06 8.499181e-06 1.1964774e-06 -6.0923967e-06 -0.0065470883 0 16623700 -0.0065470947 -0.0065470947 1.1802762e-06 8.2704924e-06 1.1675062e-06 -5.8971701e-06 -0.0065470947 0 16623800 -0.0065471008 -0.0065471008 1.1594206e-06 8.049588e-06 1.1393114e-06 -5.7106375e-06 -0.0065471008 0 16623900 -0.0065471067 -0.0065471067 1.1385715e-06 7.8361682e-06 1.1118771e-06 -5.5323308e-06 -0.0065471067 0 16624000 -0.0065471124 -0.0065471124 1.1177745e-06 7.6299465e-06 1.0851872e-06 -5.3618103e-06 -0.0065471124 0 16624100 -0.0065471179 -0.0065471179 1.09707e-06 7.4306482e-06 1.0592253e-06 -5.1986633e-06 -0.0065471179 0 16624200 -0.0065471232 -0.0065471232 1.0764943e-06 7.2380102e-06 1.0339749e-06 -5.0425021e-06 -0.0065471232 0 16624300 -0.0065471283 -0.0065471283 1.0560793e-06 7.0517805e-06 1.0094195e-06 -4.8929623e-06 -0.0065471283 0 16624400 -0.0065471332 -0.0065471332 1.035853e-06 6.8717176e-06 9.8554255e-07 -4.7497011e-06 -0.0065471332 0 16624500 -0.006547138 -0.006547138 1.0158403e-06 6.69759e-06 9.6232753e-07 -4.6123965e-06 -0.006547138 0 16624600 -0.0065471426 -0.0065471426 9.9606287e-07 6.5291756e-06 9.3975801e-07 -4.4807451e-06 -0.0065471426 0 16624700 -0.006547147 -0.006547147 9.7653935e-07 6.3662618e-06 9.1781767e-07 -4.3544614e-06 -0.006547147 0 16624800 -0.0065471514 -0.0065471514 9.5728596e-07 6.2086442e-06 8.964903e-07 -4.2332766e-06 -0.0065471514 0 16624900 -0.0065471556 -0.0065471556 9.3831655e-07 6.0561272e-06 8.7575993e-07 -4.1169375e-06 -0.0065471556 0 16625000 -0.0065471596 -0.0065471596 9.1964282e-07 5.908523e-06 8.5561075e-07 -4.0052053e-06 -0.0065471596 0 16625100 -0.0065471636 -0.0065471636 9.0127454e-07 5.7656512e-06 8.3602719e-07 -3.8978548e-06 -0.0065471636 0 16625200 -0.0065471674 -0.0065471674 8.8321973e-07 5.6273389e-06 8.1699392e-07 -3.7946737e-06 -0.0065471674 0 16625300 -0.0065471711 -0.0065471711 8.654848e-07 5.4934201e-06 7.9849585e-07 -3.6954615e-06 -0.0065471711 0 16625400 -0.0065471747 -0.0065471747 8.4807478e-07 5.3637353e-06 7.8051818e-07 -3.6000292e-06 -0.0065471747 0 16625500 -0.0065471783 -0.0065471783 8.3099336e-07 5.2381316e-06 7.6304637e-07 -3.5081978e-06 -0.0065471783 0 16625600 -0.0065471817 -0.0065471817 8.142431e-07 5.1164618e-06 7.4606619e-07 -3.4197987e-06 -0.0065471817 0 16625700 -0.006547185 -0.006547185 7.9782552e-07 4.9985849e-06 7.2956371e-07 -3.3346721e-06 -0.006547185 0 16625800 -0.0065471883 -0.0065471883 7.8174115e-07 4.8843652e-06 7.1352526e-07 -3.252667e-06 -0.0065471883 0 16625900 -0.0065471914 -0.0065471914 7.6598975e-07 4.7736725e-06 6.9793753e-07 -3.1736408e-06 -0.0065471914 0 16626000 -0.0065471945 -0.0065471945 7.5057027e-07 4.6663815e-06 6.8278746e-07 -3.0974581e-06 -0.0065471945 0 16626100 -0.0065471975 -0.0065471975 7.3548106e-07 4.5623719e-06 6.6806236e-07 -3.0239911e-06 -0.0065471975 0 16626200 -0.0065472005 -0.0065472005 7.2071981e-07 4.4615281e-06 6.537498e-07 -2.9531185e-06 -0.0065472005 0 16626300 -0.0065472034 -0.0065472034 7.0628374e-07 4.3637389e-06 6.398377e-07 -2.8847254e-06 -0.0065472034 0 16626400 -0.0065472062 -0.0065472062 6.9216957e-07 4.2688974e-06 6.2631424e-07 -2.8187029e-06 -0.0065472062 0 16626500 -0.0065472089 -0.0065472089 6.7837366e-07 4.1769008e-06 6.1316795e-07 -2.7549478e-06 -0.0065472089 0 16626600 -0.0065472116 -0.0065472116 6.6489195e-07 4.0876503e-06 6.0038763e-07 -2.6933621e-06 -0.0065472116 0 16626700 -0.0065472143 -0.0065472143 6.5172015e-07 4.0010509e-06 5.8796241e-07 -2.6338528e-06 -0.0065472143 0 16626800 -0.0065472168 -0.0065472168 6.3885365e-07 3.9170109e-06 5.7588169e-07 -2.5763317e-06 -0.0065472168 0 16626900 -0.0065472194 -0.0065472194 6.2628766e-07 3.8354426e-06 5.6413516e-07 -2.5207148e-06 -0.0065472194 0 16627000 -0.0065472218 -0.0065472218 6.1401717e-07 3.7562611e-06 5.5271283e-07 -2.4669225e-06 -0.0065472218 0 16627100 -0.0065472242 -0.0065472242 6.0203702e-07 3.6793851e-06 5.4160494e-07 -2.414879e-06 -0.0065472242 0 16627200 -0.0065472266 -0.0065472266 5.9034196e-07 3.6047362e-06 5.3080207e-07 -2.3645123e-06 -0.0065472266 0 16627300 -0.006547229 -0.006547229 5.7892657e-07 3.5322387e-06 5.2029501e-07 -2.315754e-06 -0.006547229 0 16627400 -0.0065472312 -0.0065472312 5.6778541e-07 3.4618201e-06 5.1007484e-07 -2.2685388e-06 -0.0065472312 0 16627500 -0.0065472335 -0.0065472335 5.5691298e-07 3.3934105e-06 5.0013294e-07 -2.2228045e-06 -0.0065472335 0 16627600 -0.0065472357 -0.0065472357 5.463037e-07 3.3269425e-06 4.9046088e-07 -2.1784922e-06 -0.0065472357 0 16627700 -0.0065472378 -0.0065472378 5.3595201e-07 3.2623511e-06 4.8105051e-07 -2.1355456e-06 -0.0065472378 0 16627800 -0.00654724 -0.00654724 5.2585235e-07 3.1995739e-06 4.7189393e-07 -2.0939108e-06 -0.00654724 0 16627900 -0.006547242 -0.006547242 5.1599914e-07 3.1385508e-06 4.6298346e-07 -2.0535368e-06 -0.006547242 0 16628000 -0.0065472441 -0.0065472441 5.0638686e-07 3.0792237e-06 4.5431168e-07 -2.0143748e-06 -0.0065472441 0 16628100 -0.0065472461 -0.0065472461 4.9700997e-07 3.0215368e-06 4.4587135e-07 -1.9763783e-06 -0.0065472461 0 16628200 -0.0065472481 -0.0065472481 4.8786302e-07 2.9654363e-06 4.3765549e-07 -1.9395027e-06 -0.0065472481 0 16628300 -0.00654725 -0.00654725 4.789406e-07 2.9108702e-06 4.2965732e-07 -1.9037057e-06 -0.00654725 0 16628400 -0.006547252 -0.006547252 4.7023735e-07 2.8577886e-06 4.2187026e-07 -1.8689468e-06 -0.006547252 0 16628500 -0.0065472539 -0.0065472539 4.6174797e-07 2.8061432e-06 4.1428795e-07 -1.8351873e-06 -0.0065472539 0 16628600 -0.0065472557 -0.0065472557 4.5346727e-07 2.7558877e-06 4.0690422e-07 -1.8023901e-06 -0.0065472557 0 16628700 -0.0065472575 -0.0065472575 4.4539009e-07 2.7069772e-06 3.9971308e-07 -1.7705201e-06 -0.0065472575 0 16628800 -0.0065472593 -0.0065472593 4.3751135e-07 2.6593686e-06 3.9270873e-07 -1.7395432e-06 -0.0065472593 0 16628900 -0.0065472611 -0.0065472611 4.2982612e-07 2.6130201e-06 3.8588558e-07 -1.7094273e-06 -0.0065472611 0 16629000 -0.0065472629 -0.0065472629 4.2232947e-07 2.5678916e-06 3.7923817e-07 -1.6801414e-06 -0.0065472629 0 16629100 -0.0065472646 -0.0065472646 4.1501661e-07 2.5239444e-06 3.7276124e-07 -1.6516558e-06 -0.0065472646 0 16629200 -0.0065472663 -0.0065472663 4.0788284e-07 2.481141e-06 3.6644969e-07 -1.6239422e-06 -0.0065472663 0 16629300 -0.006547268 -0.006547268 4.0092353e-07 2.4394455e-06 3.6029857e-07 -1.5969735e-06 -0.006547268 0 16629400 -0.0065472696 -0.0065472696 3.9413416e-07 2.398823e-06 3.543031e-07 -1.5707236e-06 -0.0065472696 0 16629500 -0.0065472712 -0.0065472712 3.8751031e-07 2.3592399e-06 3.4845863e-07 -1.5451676e-06 -0.0065472712 0 16629600 -0.0065472728 -0.0065472728 3.8104765e-07 2.3206638e-06 3.4276069e-07 -1.5202816e-06 -0.0065472728 0 16629700 -0.0065472744 -0.0065472744 3.7474195e-07 2.2830636e-06 3.3720493e-07 -1.4960427e-06 -0.0065472744 0 16629800 -0.006547276 -0.006547276 3.6858904e-07 2.2464088e-06 3.3178712e-07 -1.4724288e-06 -0.006547276 0 16629900 -0.0065472775 -0.0065472775 3.6258491e-07 2.2106706e-06 3.265032e-07 -1.4494191e-06 -0.0065472775 0 16630000 -0.006547279 -0.006547279 3.5672559e-07 2.1758206e-06 3.2134921e-07 -1.426993e-06 -0.006547279 0 16630012 -0.0065472792 -0.0065472792 3.5608973e-07 2.1720401e-06 3.2079004e-07 -1.424561e-06 -0.0065472792 0 Loop time of 32.8662 on 1 procs for 7469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654699801609 -0.00654727920221 -0.00654727920221 Force two-norm initial, final = 2.58122e-05 3.88274e-06 Force max component initial, final = 2.27925e-05 9.58525e-07 Final line search alpha, max atom move = 0.5 4.79262e-07 Iterations, force evaluations = 7469 7470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.221 | 29.221 | 29.221 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76539 | 0.76539 | 0.76539 | 0.0 | 2.33 Output | 0.0026348 | 0.0026348 | 0.0026348 | 0.0 | 0.01 Modify | 0.028534 | 0.028534 | 0.028534 | 0.0 | 0.09 Other | | 2.849 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16630012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16630012 -0.0065459973 -0.0065459973 0.0018295062 -0.00076624161 0.00076110281 0.0054936574 -0.0065459973 0 16630100 -0.0065460016 -0.0065460016 9.2278917e-07 -2.7073287e-07 2.7617075e-06 2.7739283e-07 -0.0065460016 0 16630200 -0.0065460049 -0.0065460049 8.8946068e-07 5.4289906e-06 7.2959703e-07 -3.4902056e-06 -0.0065460049 0 16630300 -0.0065460082 -0.0065460082 8.708388e-07 5.3093633e-06 7.030462e-07 -3.3998931e-06 -0.0065460082 0 16630400 -0.0065460113 -0.0065460113 8.525836e-07 5.1824498e-06 6.8709355e-07 -3.3117925e-06 -0.0065460113 0 16630500 -0.0065460144 -0.0065460144 8.3469967e-07 5.0595397e-06 6.716178e-07 -3.2270585e-06 -0.0065460144 0 16630600 -0.0065460174 -0.0065460174 8.1718767e-07 4.9405178e-06 6.5657641e-07 -3.1455312e-06 -0.0065460174 0 16630700 -0.0065460203 -0.0065460203 8.0004721e-07 4.8252445e-06 6.4195734e-07 -3.0670602e-06 -0.0065460203 0 16630800 -0.0065460232 -0.0065460232 7.8327711e-07 4.7135855e-06 6.277489e-07 -2.9915031e-06 -0.0065460232 0 16630900 -0.0065460259 -0.0065460259 7.6687542e-07 4.605412e-06 6.139396e-07 -2.9187253e-06 -0.0065460259 0 16631000 -0.0065460286 -0.0065460286 7.5083951e-07 4.5005998e-06 6.0051818e-07 -2.8485995e-06 -0.0065460286 0 16631100 -0.0065460313 -0.0065460313 7.3516616e-07 4.39903e-06 5.8747365e-07 -2.7810051e-06 -0.0065460313 0 16631200 -0.0065460338 -0.0065460338 7.1985165e-07 4.3005878e-06 5.7479521e-07 -2.7158281e-06 -0.0065460338 0 16631300 -0.0065460364 -0.0065460364 7.0489177e-07 4.2051632e-06 5.6247237e-07 -2.6529603e-06 -0.0065460364 0 16631400 -0.0065460388 -0.0065460388 6.9028194e-07 4.1126503e-06 5.5049484e-07 -2.5922993e-06 -0.0065460388 0 16631500 -0.0065460412 -0.0065460412 6.7601723e-07 4.0229471e-06 5.3885257e-07 -2.533748e-06 -0.0065460412 0 16631600 -0.0065460436 -0.0065460436 6.620924e-07 3.9359557e-06 5.2753577e-07 -2.4772143e-06 -0.0065460436 0 16631700 -0.0065460459 -0.0065460459 6.48502e-07 3.8515819e-06 5.1653494e-07 -2.4226108e-06 -0.0065460459 0 16631800 -0.0065460482 -0.0065460482 6.3524032e-07 3.7697349e-06 5.0584074e-07 -2.3698547e-06 -0.0065460482 0 16631900 -0.0065460504 -0.0065460504 6.223015e-07 3.6903276e-06 4.9544413e-07 -2.3188672e-06 -0.0065460504 0 16632000 -0.0065460526 -0.0065460526 6.0967955e-07 3.6132759e-06 4.8533628e-07 -2.2695735e-06 -0.0065460526 0 16632100 -0.0065460547 -0.0065460547 5.9736835e-07 3.538499e-06 4.7550863e-07 -2.2219026e-06 -0.0065460547 0 16632200 -0.0065460568 -0.0065460568 5.8536169e-07 3.4659191e-06 4.6595282e-07 -2.1757869e-06 -0.0065460568 0 16632300 -0.0065460589 -0.0065460589 5.7365331e-07 3.3954615e-06 4.5666072e-07 -2.1311622e-06 -0.0065460589 0 16632400 -0.0065460609 -0.0065460609 5.6223694e-07 3.3270539e-06 4.4762446e-07 -2.0879675e-06 -0.0065460609 0 16632500 -0.0065460629 -0.0065460629 5.5110623e-07 3.2606269e-06 4.3883637e-07 -2.0461446e-06 -0.0065460629 0 16632600 -0.0065460648 -0.0065460648 5.4025488e-07 3.1961138e-06 4.3028898e-07 -2.0056381e-06 -0.0065460648 0 16632700 -0.0065460668 -0.0065460668 5.2967658e-07 3.1334501e-06 4.2197507e-07 -1.9663954e-06 -0.0065460668 0 16632800 -0.0065460686 -0.0065460686 5.1936505e-07 3.0725738e-06 4.1388759e-07 -1.9283662e-06 -0.0065460686 0 16632900 -0.0065460705 -0.0065460705 5.0931407e-07 3.0134252e-06 4.0601974e-07 -1.8915028e-06 -0.0065460705 0 16633000 -0.0065460723 -0.0065460723 4.9951743e-07 2.9559468e-06 3.9836489e-07 -1.8557594e-06 -0.0065460723 0 16633100 -0.0065460741 -0.0065460741 4.8996903e-07 2.9000832e-06 3.9091662e-07 -1.8210927e-06 -0.0065460741 0 16633200 -0.0065460759 -0.0065460759 4.806628e-07 2.8457808e-06 3.8366869e-07 -1.7874611e-06 -0.0065460759 0 16633300 -0.0065460776 -0.0065460776 4.7159278e-07 2.7929882e-06 3.7661505e-07 -1.7548249e-06 -0.0065460776 0 16633400 -0.0065460793 -0.0065460793 4.6275306e-07 2.7416559e-06 3.6974983e-07 -1.7231465e-06 -0.0065460793 0 16633500 -0.006546081 -0.006546081 4.5413784e-07 2.6917358e-06 3.6306735e-07 -1.6923897e-06 -0.006546081 0 16633600 -0.0065460827 -0.0065460827 4.457414e-07 2.6431821e-06 3.5656209e-07 -1.66252e-06 -0.0065460827 0 16633700 -0.0065460843 -0.0065460843 4.3755814e-07 2.5959502e-06 3.5022871e-07 -1.6335045e-06 -0.0065460843 0 16633800 -0.0065460859 -0.0065460859 4.2958253e-07 2.5499972e-06 3.4406201e-07 -1.6053116e-06 -0.0065460859 0 16633900 -0.0065460875 -0.0065460875 4.2180916e-07 2.5052818e-06 3.3805698e-07 -1.5779113e-06 -0.0065460875 0 16634000 -0.0065460891 -0.0065460891 4.1423276e-07 2.4617642e-06 3.3220875e-07 -1.5512747e-06 -0.0065460891 0 16634100 -0.0065460907 -0.0065460907 4.0684809e-07 2.419406e-06 3.265126e-07 -1.5253743e-06 -0.0065460907 0 16634200 -0.0065460922 -0.0065460922 3.9965007e-07 2.37817e-06 3.2096395e-07 -1.5001837e-06 -0.0065460922 0 16634300 -0.0065460937 -0.0065460937 3.9263374e-07 2.3380205e-06 3.1555839e-07 -1.4756776e-06 -0.0065460937 0 16634400 -0.0065460952 -0.0065460952 3.8579422e-07 2.2989229e-06 3.1029162e-07 -1.4518319e-06 -0.0065460952 0 16634500 -0.0065460967 -0.0065460967 3.7912674e-07 2.260844e-06 3.0515946e-07 -1.4286233e-06 -0.0065460967 0 16634600 -0.0065460981 -0.0065460981 3.7262666e-07 2.2237517e-06 3.0015792e-07 -1.4060297e-06 -0.0065460981 0 16634700 -0.0065460996 -0.0065460996 3.6628944e-07 2.187615e-06 2.9528308e-07 -1.3840298e-06 -0.0065460996 0 16634800 -0.006546101 -0.006546101 3.6011062e-07 2.1524038e-06 2.9053115e-07 -1.3626031e-06 -0.006546101 0 16634900 -0.0065461024 -0.0065461024 3.5408593e-07 2.1180894e-06 2.858985e-07 -1.3417301e-06 -0.0065461024 0 16635000 -0.0065461038 -0.0065461038 3.4821111e-07 2.0846439e-06 2.8138156e-07 -1.3213921e-06 -0.0065461038 0 16635100 -0.0065461051 -0.0065461051 3.4248206e-07 2.0520403e-06 2.769769e-07 -1.301571e-06 -0.0065461051 0 16635200 -0.0065461065 -0.0065461065 3.3689478e-07 2.0202526e-06 2.726812e-07 -1.2822495e-06 -0.0065461065 0 16635300 -0.0065461078 -0.0065461078 3.3144536e-07 1.9892558e-06 2.6849125e-07 -1.263411e-06 -0.0065461078 0 16635400 -0.0065461091 -0.0065461091 3.2612999e-07 1.9590257e-06 2.6440391e-07 -1.2450396e-06 -0.0065461091 0 16635500 -0.0065461104 -0.0065461104 3.2094496e-07 1.9295387e-06 2.6041618e-07 -1.22712e-06 -0.0065461104 0 16635600 -0.0065461117 -0.0065461117 3.1588668e-07 1.9007723e-06 2.5652512e-07 -1.2096374e-06 -0.0065461117 0 16635700 -0.006546113 -0.006546113 3.1095165e-07 1.8727047e-06 2.5272791e-07 -1.1925777e-06 -0.006546113 0 16635800 -0.0065461143 -0.0065461143 3.0613644e-07 1.8453148e-06 2.4902181e-07 -1.1759272e-06 -0.0065461143 0 16635900 -0.0065461155 -0.0065461155 3.0143772e-07 1.8185821e-06 2.4540413e-07 -1.159673e-06 -0.0065461155 0 16636000 -0.0065461168 -0.0065461168 2.9685227e-07 1.792487e-06 2.4187235e-07 -1.1438025e-06 -0.0065461168 0 16636100 -0.006546118 -0.006546118 2.9237695e-07 1.7670105e-06 2.3842394e-07 -1.1283035e-06 -0.006546118 0 16636200 -0.0065461192 -0.0065461192 2.8800871e-07 1.7421341e-06 2.350565e-07 -1.1131645e-06 -0.0065461192 0 16636300 -0.0065461204 -0.0065461204 2.8374456e-07 1.7178401e-06 2.317677e-07 -1.0983741e-06 -0.0065461204 0 16636400 -0.0065461216 -0.0065461216 2.7958163e-07 1.6941113e-06 2.2855527e-07 -1.0839216e-06 -0.0065461216 0 16636500 -0.0065461227 -0.0065461227 2.7551709e-07 1.670931e-06 2.25417e-07 -1.0697967e-06 -0.0065461227 0 16636600 -0.0065461239 -0.0065461239 2.7154826e-07 1.6482833e-06 2.2235081e-07 -1.0559894e-06 -0.0065461239 0 16636700 -0.006546125 -0.006546125 2.6767244e-07 1.6261526e-06 2.1935461e-07 -1.0424899e-06 -0.006546125 0 16636800 -0.0065461262 -0.0065461262 2.6388707e-07 1.6045238e-06 2.1642641e-07 -1.029289e-06 -0.0065461262 0 16636900 -0.0065461273 -0.0065461273 2.6018967e-07 1.5833825e-06 2.1356431e-07 -1.0163778e-06 -0.0065461273 0 16637000 -0.0065461284 -0.0065461284 2.5657778e-07 1.5627146e-06 2.1076641e-07 -1.0037477e-06 -0.0065461284 0 16637100 -0.0065461295 -0.0065461295 2.5304905e-07 1.5425065e-06 2.0803089e-07 -9.9139021e-07 -0.0065461295 0 16637200 -0.0065461306 -0.0065461306 2.496012e-07 1.522745e-06 2.0535605e-07 -9.7929746e-07 -0.0065461306 0 16637300 -0.0065461317 -0.0065461317 2.4623199e-07 1.5034175e-06 2.0274014e-07 -9.6746168e-07 -0.0065461317 0 16637400 -0.0065461328 -0.0065461328 2.4293928e-07 1.4845117e-06 2.0018154e-07 -9.558754e-07 -0.0065461328 0 16637500 -0.0065461338 -0.0065461338 2.3972094e-07 1.4660156e-06 1.9767865e-07 -9.4453142e-07 -0.0065461338 0 16637600 -0.0065461349 -0.0065461349 2.3657495e-07 1.4479177e-06 1.9522992e-07 -9.3342278e-07 -0.0065461349 0 16637700 -0.0065461359 -0.0065461359 2.3349933e-07 1.4302069e-06 1.9283386e-07 -9.2254277e-07 -0.0065461359 0 16637800 -0.0065461369 -0.0065461369 2.3049216e-07 1.4128724e-06 1.9048901e-07 -9.1188493e-07 -0.0065461369 0 16637900 -0.006546138 -0.006546138 2.2755157e-07 1.3959037e-06 1.8819398e-07 -9.0144298e-07 -0.006546138 0 16638000 -0.006546139 -0.006546139 2.2467575e-07 1.3792908e-06 1.859474e-07 -8.9121091e-07 -0.006546139 0 16638100 -0.00654614 -0.00654614 2.2186292e-07 1.3630237e-06 1.8374793e-07 -8.8118286e-07 -0.00654614 0 16638200 -0.006546141 -0.006546141 2.1911142e-07 1.3470931e-06 1.8159432e-07 -8.7135317e-07 -0.006546141 0 16638300 -0.006546142 -0.006546142 2.1641957e-07 1.3314898e-06 1.7948532e-07 -8.6171643e-07 -0.006546142 0 16638400 -0.0065461429 -0.0065461429 2.1378575e-07 1.3162049e-06 1.7741972e-07 -8.5226734e-07 -0.0065461429 0 16638500 -0.0065461439 -0.0065461439 2.1120841e-07 1.3012297e-06 1.7539636e-07 -8.4300081e-07 -0.0065461439 0 16638600 -0.0065461449 -0.0065461449 2.0868603e-07 1.2865559e-06 1.7341412e-07 -8.3391192e-07 -0.0065461449 0 16638700 -0.0065461458 -0.0065461458 2.0621715e-07 1.2721755e-06 1.7147189e-07 -8.2499593e-07 -0.0065461458 0 16638800 -0.0065461468 -0.0065461468 2.0380032e-07 1.2580806e-06 1.6956861e-07 -8.162482e-07 -0.0065461468 0 16638900 -0.0065461477 -0.0065461477 2.0143417e-07 1.2442636e-06 1.6770325e-07 -8.0766429e-07 -0.0065461477 0 16639000 -0.0065461486 -0.0065461486 1.9911735e-07 1.2307171e-06 1.6587482e-07 -7.9923988e-07 -0.0065461486 0 16639100 -0.0065461495 -0.0065461495 1.9684856e-07 1.2174341e-06 1.6408235e-07 -7.909708e-07 -0.0065461495 0 16639200 -0.0065461504 -0.0065461504 1.9462652e-07 1.2044077e-06 1.6232489e-07 -7.82853e-07 -0.0065461504 0 16639300 -0.0065461513 -0.0065461513 1.9245001e-07 1.1916311e-06 1.6060154e-07 -7.7488258e-07 -0.0065461513 0 16639400 -0.0065461522 -0.0065461522 1.9031782e-07 1.1790978e-06 1.5891141e-07 -7.6705575e-07 -0.0065461522 0 16639500 -0.0065461531 -0.0065461531 1.882288e-07 1.1668016e-06 1.5725364e-07 -7.5936884e-07 -0.0065461531 0 16639600 -0.006546154 -0.006546154 1.8618182e-07 1.1547364e-06 1.556274e-07 -7.518183e-07 -0.006546154 0 16639700 -0.0065461549 -0.0065461549 1.8417578e-07 1.1428962e-06 1.5403189e-07 -7.444007e-07 -0.0065461549 0 16639800 -0.0065461557 -0.0065461557 1.8220964e-07 1.1312753e-06 1.5246634e-07 -7.371127e-07 -0.0065461557 0 16639900 -0.0065461566 -0.0065461566 1.8028234e-07 1.1198681e-06 1.5092995e-07 -7.2995106e-07 -0.0065461566 0 16640000 -0.0065461575 -0.0065461575 1.783929e-07 1.1086693e-06 1.4942201e-07 -7.2291266e-07 -0.0065461575 0 16640012 -0.0065461576 -0.0065461576 1.7816866e-07 1.1073392e-06 1.4924293e-07 -7.2207618e-07 -0.0065461576 0 Loop time of 43.8392 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654599730725 -0.00654615755268 -0.00654615756116 Force two-norm initial, final = 1.59488e-05 2.9109e-06 Force max component initial, final = 1.4529e-05 6.67886e-07 Final line search alpha, max atom move = 1 6.67886e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1212 | 1.1212 | 1.1212 | 0.0 | 2.56 Output | 0.0035176 | 0.0035176 | 0.0035176 | 0.0 | 0.01 Modify | 0.031348 | 0.031348 | 0.031348 | 0.0 | 0.07 Other | | 3.064 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16640012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16640012 -0.0065459914 -0.0065459914 0.00022641346 -0.00077609781 0.00019936502 0.0012559732 -0.0065459914 0 16640100 -0.0065459925 -0.0065459925 4.212112e-07 -9.1346295e-07 2.4468434e-06 -2.6974686e-07 -0.0065459925 0 16640200 -0.0065459936 -0.0065459936 4.1086145e-07 2.2242438e-06 2.9846987e-07 -1.2901293e-06 -0.0065459936 0 16640300 -0.0065459946 -0.0065459946 4.0238841e-07 2.187519e-06 2.8536608e-07 -1.2657198e-06 -0.0065459946 0 16640400 -0.0065459957 -0.0065459957 3.9414098e-07 2.1445429e-06 2.7973361e-07 -1.2418536e-06 -0.0065459957 0 16640500 -0.0065459967 -0.0065459967 3.8611758e-07 2.102805e-06 2.7428094e-07 -1.2187332e-06 -0.0065459967 0 16640600 -0.0065459977 -0.0065459977 3.7831228e-07 2.0622835e-06 2.6898212e-07 -1.1963288e-06 -0.0065459977 0 16640700 -0.0065459987 -0.0065459987 3.7071925e-07 2.0229378e-06 2.6383232e-07 -1.1746124e-06 -0.0065459987 0 16640800 -0.0065459997 -0.0065459997 3.6333275e-07 1.9847286e-06 2.5882694e-07 -1.1535573e-06 -0.0065459997 0 16640900 -0.0065460007 -0.0065460007 3.5614716e-07 1.9476181e-06 2.5396155e-07 -1.1331381e-06 -0.0065460007 0 16641000 -0.0065460017 -0.0065460017 3.4915699e-07 1.9115697e-06 2.492318e-07 -1.1133305e-06 -0.0065460017 0 16641100 -0.0065460027 -0.0065460027 3.4235684e-07 1.8765482e-06 2.446335e-07 -1.0941112e-06 -0.0065460027 0 16641200 -0.0065460036 -0.0065460036 3.3574143e-07 1.8425197e-06 2.4016261e-07 -1.0754581e-06 -0.0065460036 0 16641300 -0.0065460045 -0.0065460045 3.2930562e-07 1.8094515e-06 2.3581518e-07 -1.0573498e-06 -0.0065460045 0 16641400 -0.0065460055 -0.0065460055 3.2304437e-07 1.7773118e-06 2.315874e-07 -1.0397661e-06 -0.0065460055 0 16641500 -0.0065460064 -0.0065460064 3.1695274e-07 1.7460704e-06 2.2747556e-07 -1.0226877e-06 -0.0065460064 0 16641600 -0.0065460073 -0.0065460073 3.1102595e-07 1.7156977e-06 2.2347608e-07 -1.0060959e-06 -0.0065460073 0 16641700 -0.0065460082 -0.0065460082 3.052593e-07 1.6861654e-06 2.1958551e-07 -9.8997296e-07 -0.0065460082 0 16641800 -0.0065460091 -0.0065460091 2.9964822e-07 1.6574461e-06 2.1580045e-07 -9.743019e-07 -0.0065460091 0 16641900 -0.00654601 -0.00654601 2.9418826e-07 1.6295135e-06 2.1211768e-07 -9.5906641e-07 -0.00654601 0 16642000 -0.0065460108 -0.0065460108 2.8887507e-07 1.6023421e-06 2.0853402e-07 -9.4425092e-07 -0.0065460108 0 16642100 -0.0065460117 -0.0065460117 2.8370443e-07 1.5759073e-06 2.0504642e-07 -9.2984045e-07 -0.0065460117 0 16642200 -0.0065460125 -0.0065460125 2.786722e-07 1.5501854e-06 2.0165193e-07 -9.1582071e-07 -0.0065460125 0 16642300 -0.0065460134 -0.0065460134 2.737744e-07 1.5251534e-06 1.9834769e-07 -9.0217794e-07 -0.0065460134 0 16642400 -0.0065460142 -0.0065460142 2.690071e-07 1.5007894e-06 1.951309e-07 -8.8889902e-07 -0.0065460142 0 16642500 -0.0065460151 -0.0065460151 2.6436652e-07 1.4770719e-06 1.9199891e-07 -8.7597127e-07 -0.0065460151 0 16642600 -0.0065460159 -0.0065460159 2.5984896e-07 1.4539804e-06 1.8894908e-07 -8.6338261e-07 -0.0065460159 0 16642700 -0.0065460167 -0.0065460167 2.5545084e-07 1.431495e-06 1.8597893e-07 -8.511214e-07 -0.0065460167 0 16642800 -0.0065460175 -0.0065460175 2.5116866e-07 1.4095965e-06 1.83086e-07 -8.3917649e-07 -0.0065460175 0 16642900 -0.0065460183 -0.0065460183 2.4699904e-07 1.3882663e-06 1.8026795e-07 -8.2753719e-07 -0.0065460183 0 16643000 -0.0065460191 -0.0065460191 2.4293866e-07 1.3674867e-06 1.7752247e-07 -8.1619317e-07 -0.0065460191 0 16643100 -0.0065460199 -0.0065460199 2.3898434e-07 1.3472402e-06 1.7484737e-07 -8.0513458e-07 -0.0065460199 0 16643200 -0.0065460206 -0.0065460206 2.3513297e-07 1.3275103e-06 1.7224051e-07 -7.9435191e-07 -0.0065460206 0 16643300 -0.0065460214 -0.0065460214 2.3138151e-07 1.3082808e-06 1.6969981e-07 -7.8383605e-07 -0.0065460214 0 16643400 -0.0065460222 -0.0065460222 2.2772704e-07 1.2895361e-06 1.6722327e-07 -7.7357822e-07 -0.0065460222 0 16643500 -0.0065460229 -0.0065460229 2.241667e-07 1.2712612e-06 1.6480895e-07 -7.6357001e-07 -0.0065460229 0 16643600 -0.0065460237 -0.0065460237 2.2069775e-07 1.2534416e-06 1.6245496e-07 -7.5380328e-07 -0.0065460237 0 16643700 -0.0065460244 -0.0065460244 2.1731748e-07 1.2360632e-06 1.601595e-07 -7.4427026e-07 -0.0065460244 0 16643800 -0.0065460252 -0.0065460252 2.140233e-07 1.2191125e-06 1.5792081e-07 -7.3496343e-07 -0.0065460252 0 16643900 -0.0065460259 -0.0065460259 2.1081268e-07 1.2025764e-06 1.5573716e-07 -7.2587558e-07 -0.0065460259 0 16644000 -0.0065460266 -0.0065460266 2.0768317e-07 1.1864423e-06 1.5360695e-07 -7.1699976e-07 -0.0065460266 0 16644100 -0.0065460273 -0.0065460273 2.046324e-07 1.1706979e-06 1.5152854e-07 -7.0832927e-07 -0.0065460273 0 16644200 -0.006546028 -0.006546028 2.0165804e-07 1.1553314e-06 1.4950041e-07 -6.9985768e-07 -0.006546028 0 16644300 -0.0065460288 -0.0065460288 1.9875786e-07 1.1403313e-06 1.4752106e-07 -6.915788e-07 -0.0065460288 0 16644400 -0.0065460295 -0.0065460295 1.9592971e-07 1.1256867e-06 1.4558903e-07 -6.8348662e-07 -0.0065460295 0 16644500 -0.0065460302 -0.0065460302 1.9317145e-07 1.1113868e-06 1.4370294e-07 -6.7557543e-07 -0.0065460302 0 16644600 -0.0065460308 -0.0065460308 1.9048106e-07 1.0974214e-06 1.4186142e-07 -6.6783965e-07 -0.0065460308 0 16644700 -0.0065460315 -0.0065460315 1.8785656e-07 1.0837805e-06 1.4006317e-07 -6.6027394e-07 -0.0065460315 0 16644800 -0.0065460322 -0.0065460322 1.8529602e-07 1.0704543e-06 1.3830691e-07 -6.5287317e-07 -0.0065460322 0 16644900 -0.0065460329 -0.0065460329 1.8279759e-07 1.0574337e-06 1.3659141e-07 -6.4563233e-07 -0.0065460329 0 16645000 -0.0065460336 -0.0065460336 1.8035947e-07 1.0447096e-06 1.3491549e-07 -6.3854665e-07 -0.0065460336 0 16645100 -0.0065460342 -0.0065460342 1.7797989e-07 1.0322732e-06 1.3327799e-07 -6.3161153e-07 -0.0065460342 0 16645200 -0.0065460349 -0.0065460349 1.7565716e-07 1.0201162e-06 1.3167779e-07 -6.2482247e-07 -0.0065460349 0 16645300 -0.0065460355 -0.0065460355 1.7338964e-07 1.0082303e-06 1.3011383e-07 -6.181752e-07 -0.0065460355 0 16645400 -0.0065460362 -0.0065460362 1.7117573e-07 9.9660773e-07 1.2858503e-07 -6.1166557e-07 -0.0065460362 0 16645500 -0.0065460368 -0.0065460368 1.6901389e-07 9.8524083e-07 1.270904e-07 -6.0528956e-07 -0.0065460368 0 16645600 -0.0065460375 -0.0065460375 1.6690263e-07 9.7412222e-07 1.2562898e-07 -5.9904331e-07 -0.0065460375 0 16645700 -0.0065460381 -0.0065460381 1.6484048e-07 9.6324474e-07 1.2419978e-07 -5.9292308e-07 -0.0065460381 0 16645800 -0.0065460387 -0.0065460387 1.6282605e-07 9.526015e-07 1.228019e-07 -5.8692526e-07 -0.0065460387 0 16645900 -0.0065460394 -0.0065460394 1.6085794e-07 9.4218579e-07 1.2143444e-07 -5.810464e-07 -0.0065460394 0 16646000 -0.00654604 -0.00654604 1.5893487e-07 9.3199116e-07 1.2009656e-07 -5.752831e-07 -0.00654604 0 16646100 -0.0065460406 -0.0065460406 1.5705555e-07 9.2201135e-07 1.1878741e-07 -5.6963212e-07 -0.0065460406 0 16646200 -0.0065460412 -0.0065460412 1.5521872e-07 9.1224029e-07 1.1750619e-07 -5.6409033e-07 -0.0065460412 0 16646300 -0.0065460418 -0.0065460418 1.5342318e-07 9.0267213e-07 1.162521e-07 -5.5865469e-07 -0.0065460418 0 16646400 -0.0065460424 -0.0065460424 1.5166777e-07 8.9330116e-07 1.1502439e-07 -5.5332225e-07 -0.0065460424 0 16646500 -0.0065460431 -0.0065460431 1.4995134e-07 8.8412191e-07 1.1382233e-07 -5.4809022e-07 -0.0065460431 0 16646600 -0.0065460436 -0.0065460436 1.4827282e-07 8.7512906e-07 1.1264521e-07 -5.4295582e-07 -0.0065460436 0 16646700 -0.0065460442 -0.0065460442 1.4663112e-07 8.6631744e-07 1.1149233e-07 -5.3791641e-07 -0.0065460442 0 16646800 -0.0065460448 -0.0065460448 1.4502522e-07 8.5768206e-07 1.1036303e-07 -5.3296942e-07 -0.0065460448 0 16646900 -0.0065460454 -0.0065460454 1.4345413e-07 8.4921812e-07 1.0925666e-07 -5.2811238e-07 -0.0065460454 0 16647000 -0.006546046 -0.006546046 1.4191687e-07 8.4092091e-07 1.0817259e-07 -5.2334288e-07 -0.006546046 0 16647100 -0.0065460466 -0.0065460466 1.404125e-07 8.3278589e-07 1.0711023e-07 -5.1865861e-07 -0.0065460466 0 16647200 -0.0065460472 -0.0065460472 1.3894012e-07 8.2480871e-07 1.0606896e-07 -5.1405732e-07 -0.0065460472 0 16647300 -0.0065460477 -0.0065460477 1.3749883e-07 8.1698507e-07 1.0504823e-07 -5.0953683e-07 -0.0065460477 0 16647400 -0.0065460483 -0.0065460483 1.3608778e-07 8.093109e-07 1.0404749e-07 -5.0509504e-07 -0.0065460483 0 16647500 -0.0065460489 -0.0065460489 1.3470615e-07 8.0178217e-07 1.030662e-07 -5.007299e-07 -0.0065460489 0 16647600 -0.0065460494 -0.0065460494 1.3335313e-07 7.9439502e-07 1.0210383e-07 -4.9643946e-07 -0.0065460494 0 16647700 -0.00654605 -0.00654605 1.3202793e-07 7.8714572e-07 1.0115988e-07 -4.922218e-07 -0.00654605 0 16647800 -0.0065460505 -0.0065460505 1.3072981e-07 7.8003062e-07 1.0023387e-07 -4.8807507e-07 -0.0065460505 0 16647900 -0.0065460511 -0.0065460511 1.2945802e-07 7.7304621e-07 9.9325324e-08 -4.8399747e-07 -0.0065460511 0 16648000 -0.0065460516 -0.0065460516 1.2821186e-07 7.6618907e-07 9.843377e-08 -4.7998727e-07 -0.0065460516 0 16648100 -0.0065460522 -0.0065460522 1.2699063e-07 7.5945591e-07 9.7558787e-08 -4.7604279e-07 -0.0065460522 0 16648200 -0.0065460527 -0.0065460527 1.2579368e-07 7.5284349e-07 9.6699933e-08 -4.7216238e-07 -0.0065460527 0 16648300 -0.0065460532 -0.0065460532 1.2462034e-07 7.4634873e-07 9.585678e-08 -4.6834449e-07 -0.0065460532 0 16648400 -0.0065460538 -0.0065460538 1.2347e-07 7.3996863e-07 9.5028934e-08 -4.6458756e-07 -0.0065460538 0 16648500 -0.0065460543 -0.0065460543 1.2234203e-07 7.3370022e-07 9.4215995e-08 -4.6089013e-07 -0.0065460543 0 16648600 -0.0065460548 -0.0065460548 1.2123586e-07 7.2754071e-07 9.3417587e-08 -4.5725073e-07 -0.0065460548 0 16648700 -0.0065460553 -0.0065460553 1.2015088e-07 7.2148732e-07 9.2633324e-08 -4.53668e-07 -0.0065460553 0 16648800 -0.0065460558 -0.0065460558 1.1908658e-07 7.155374e-07 9.1862875e-08 -4.5014055e-07 -0.0065460558 0 16648900 -0.0065460564 -0.0065460564 1.1804238e-07 7.0968835e-07 9.1105865e-08 -4.4666709e-07 -0.0065460564 0 16649000 -0.0065460569 -0.0065460569 1.1701778e-07 7.039377e-07 9.0361973e-08 -4.4324633e-07 -0.0065460569 0 16649100 -0.0065460574 -0.0065460574 1.1601225e-07 6.9828296e-07 8.9630859e-08 -4.3987706e-07 -0.0065460574 0 16649200 -0.0065460579 -0.0065460579 1.1502532e-07 6.9272181e-07 8.8912208e-08 -4.3655805e-07 -0.0065460579 0 16649300 -0.0065460584 -0.0065460584 1.1405651e-07 6.8725194e-07 8.8205723e-08 -4.3328814e-07 -0.0065460584 0 16649400 -0.0065460589 -0.0065460589 1.1310533e-07 6.8187112e-07 8.7511083e-08 -4.3006622e-07 -0.0065460589 0 16649500 -0.0065460594 -0.0065460594 1.1217135e-07 6.7657722e-07 8.6828012e-08 -4.2689118e-07 -0.0065460594 0 16649600 -0.0065460599 -0.0065460599 1.1125412e-07 6.713681e-07 8.6156216e-08 -4.2376195e-07 -0.0065460599 0 16649700 -0.0065460604 -0.0065460604 1.1035323e-07 6.6624176e-07 8.5495437e-08 -4.2067749e-07 -0.0065460604 0 16649800 -0.0065460609 -0.0065460609 1.0946827e-07 6.6119621e-07 8.48454e-08 -4.1763681e-07 -0.0065460609 0 16649900 -0.0065460613 -0.0065460613 1.0859881e-07 6.5622954e-07 8.4205836e-08 -4.1463894e-07 -0.0065460613 0 16650000 -0.0065460618 -0.0065460618 1.0774449e-07 6.5133988e-07 8.357651e-08 -4.1168292e-07 -0.0065460618 0 16650012 -0.0065460619 -0.0065460619 1.0764297e-07 6.5075821e-07 8.3501662e-08 -4.1133096e-07 -0.0065460619 0 Loop time of 43.9769 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654599139824 -0.00654606187603 -0.00654606188082 Force two-norm initial, final = 5.15985e-06 2.18999e-06 Force max component initial, final = 3.32212e-06 4.5631e-07 Final line search alpha, max atom move = 1 4.5631e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.738 | 39.738 | 39.738 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0191 | 1.0191 | 1.0191 | 0.0 | 2.32 Output | 0.0035582 | 0.0035582 | 0.0035582 | 0.0 | 0.01 Modify | 0.027213 | 0.027213 | 0.027213 | 0.0 | 0.06 Other | | 3.189 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16650012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16650012 -0.0065462909 -0.0065462909 -0.00032330048 0.00018442826 -0.00016140286 -0.00099292683 -0.0065462909 0 16650100 -0.0065462914 -0.0065462914 -2.8102111e-08 1.3364729e-06 -5.5833308e-07 -8.6244619e-07 -0.0065462914 0 16650200 -0.0065462918 -0.0065462918 -2.3068956e-08 8.7156302e-08 1.830044e-09 -1.5819321e-07 -0.0065462918 0 16650300 -0.0065462923 -0.0065462923 -2.0230228e-08 9.5019e-08 5.8160833e-09 -1.6152577e-07 -0.0065462923 0 16650400 -0.0065462927 -0.0065462927 -1.749381e-08 1.0511969e-07 7.3421254e-09 -1.6494325e-07 -0.0065462927 0 16650500 -0.0065462931 -0.0065462931 -1.4857248e-08 1.1484065e-07 8.8038186e-09 -1.6821621e-07 -0.0065462931 0 16650600 -0.0065462935 -0.0065462935 -1.2316932e-08 1.2418823e-07 1.0210317e-08 -1.7134934e-07 -0.0065462935 0 16650700 -0.006546294 -0.006546294 -9.8693495e-09 1.331754e-07 1.1563614e-08 -1.7434706e-07 -0.006546294 0 16650800 -0.0065462944 -0.0065462944 -7.5111897e-09 1.4181462e-07 1.2865558e-08 -1.7721374e-07 -0.0065462944 0 16650900 -0.0065462948 -0.0065462948 -5.2392142e-09 1.5011796e-07 1.4117987e-08 -1.7995359e-07 -0.0065462948 0 16651000 -0.0065462952 -0.0065462952 -3.0503176e-09 1.5809709e-07 1.5322659e-08 -1.8257071e-07 -0.0065462952 0 16651100 -0.0065462956 -0.0065462956 -9.4154206e-10 1.6576323e-07 1.6481234e-08 -1.8506909e-07 -0.0065462956 0 16651200 -0.006546296 -0.006546296 1.0899958e-09 1.7312724e-07 1.7595357e-08 -1.8745261e-07 -0.006546296 0 16651300 -0.0065462964 -0.0065462964 3.0470417e-09 1.8019958e-07 1.8666582e-08 -1.8972504e-07 -0.0065462964 0 16651400 -0.0065462968 -0.0065462968 4.9322473e-09 1.8699039e-07 1.9696411e-08 -1.9189006e-07 -0.0065462968 0 16651500 -0.0065462972 -0.0065462972 6.7481744e-09 1.9350941e-07 2.0686325e-08 -1.9395121e-07 -0.0065462972 0 16651600 -0.0065462976 -0.0065462976 8.4972745e-09 1.9976607e-07 2.163769e-08 -1.9591193e-07 -0.0065462976 0 16651700 -0.006546298 -0.006546298 1.0181915e-08 2.0576947e-07 2.2551877e-08 -1.977756e-07 -0.006546298 0 16651800 -0.0065462984 -0.0065462984 1.1804386e-08 2.115284e-07 2.3430202e-08 -1.9954545e-07 -0.0065462984 0 16651900 -0.0065462988 -0.0065462988 1.3366855e-08 2.1705133e-07 2.4273893e-08 -2.0122466e-07 -0.0065462988 0 16652000 -0.0065462992 -0.0065462992 1.4871459e-08 2.2234646e-07 2.508418e-08 -2.0281627e-07 -0.0065462992 0 16652100 -0.0065462996 -0.0065462996 1.6320212e-08 2.2742167e-07 2.5862215e-08 -2.0432325e-07 -0.0065462996 0 16652200 -0.0065463 -0.0065463 1.7715099e-08 2.3228463e-07 2.6609143e-08 -2.0574847e-07 -0.0065463 0 16652300 -0.0065463004 -0.0065463004 1.905799e-08 2.3694267e-07 2.7326046e-08 -2.0709475e-07 -0.0065463004 0 16652400 -0.0065463008 -0.0065463008 2.0350704e-08 2.4140293e-07 2.8013957e-08 -2.0836477e-07 -0.0065463008 0 16652500 -0.0065463011 -0.0065463011 2.1595001e-08 2.4567226e-07 2.8673906e-08 -2.0956117e-07 -0.0065463011 0 16652600 -0.0065463015 -0.0065463015 2.2792562e-08 2.4975731e-07 2.9306852e-08 -2.1068648e-07 -0.0065463015 0 16652700 -0.0065463019 -0.0065463019 2.3945021e-08 2.5366447e-07 2.9913747e-08 -2.1174315e-07 -0.0065463019 0 16652800 -0.0065463023 -0.0065463023 2.5053944e-08 2.5739993e-07 3.0495487e-08 -2.1273359e-07 -0.0065463023 0 16652900 -0.0065463026 -0.0065463026 2.6120845e-08 2.6096965e-07 3.1052959e-08 -2.1366008e-07 -0.0065463026 0 16653000 -0.006546303 -0.006546303 2.7147177e-08 2.6437941e-07 3.1586998e-08 -2.1452488e-07 -0.006546303 0 16653100 -0.0065463034 -0.0065463034 2.8134354e-08 2.6763478e-07 3.2098423e-08 -2.1533014e-07 -0.0065463034 0 16653200 -0.0065463037 -0.0065463037 2.9083724e-08 2.7074111e-07 3.2588025e-08 -2.1607797e-07 -0.0065463037 0 16653300 -0.0065463041 -0.0065463041 2.9996598e-08 2.7370361e-07 3.3056551e-08 -2.1677037e-07 -0.0065463041 0 16653400 -0.0065463044 -0.0065463044 3.0874238e-08 2.7652731e-07 3.350475e-08 -2.1740934e-07 -0.0065463044 0 16653500 -0.0065463048 -0.0065463048 3.1717852e-08 2.7921701e-07 3.3933319e-08 -2.1799678e-07 -0.0065463048 0 16653600 -0.0065463052 -0.0065463052 3.2528609e-08 2.817774e-07 3.4342924e-08 -2.185345e-07 -0.0065463052 0 16653700 -0.0065463055 -0.0065463055 3.3307656e-08 2.8421302e-07 3.4734252e-08 -2.190243e-07 -0.0065463055 0 16653800 -0.0065463059 -0.0065463059 3.4056063e-08 2.8652818e-07 3.5107917e-08 -2.1946791e-07 -0.0065463059 0 16653900 -0.0065463062 -0.0065463062 3.4774896e-08 2.8872712e-07 3.5464535e-08 -2.1986697e-07 -0.0065463062 0 16654000 -0.0065463066 -0.0065463066 3.5465163e-08 2.9081391e-07 3.5804706e-08 -2.2022313e-07 -0.0065463066 0 16654100 -0.0065463069 -0.0065463069 3.6127851e-08 2.9279247e-07 3.6129001e-08 -2.2053792e-07 -0.0065463069 0 16654200 -0.0065463073 -0.0065463073 3.6763899e-08 2.9466658e-07 3.6437967e-08 -2.2081285e-07 -0.0065463073 0 16654300 -0.0065463076 -0.0065463076 3.7374221e-08 2.9643992e-07 3.6732137e-08 -2.2104939e-07 -0.0065463076 0 16654400 -0.0065463079 -0.0065463079 3.79597e-08 2.9811602e-07 3.7012028e-08 -2.2124895e-07 -0.0065463079 0 16654500 -0.0065463083 -0.0065463083 3.8521177e-08 2.996983e-07 3.7278137e-08 -2.214129e-07 -0.0065463083 0 16654600 -0.0065463086 -0.0065463086 3.9059475e-08 3.0119004e-07 3.7530933e-08 -2.2154255e-07 -0.0065463086 0 16654700 -0.006546309 -0.006546309 3.9575381e-08 3.0259445e-07 3.7770878e-08 -2.2163918e-07 -0.006546309 0 16654800 -0.0065463093 -0.0065463093 4.0069682e-08 3.0391461e-07 3.7998447e-08 -2.2170401e-07 -0.0065463093 0 16654900 -0.0065463096 -0.0065463096 4.0543076e-08 3.0515345e-07 3.8214027e-08 -2.2173825e-07 -0.0065463096 0 16655000 -0.00654631 -0.00654631 4.0996309e-08 3.0631389e-07 3.8418075e-08 -2.2174304e-07 -0.00654631 0 16655100 -0.0065463103 -0.0065463103 4.1430055e-08 3.0739869e-07 3.8610972e-08 -2.217195e-07 -0.0065463103 0 16655200 -0.0065463106 -0.0065463106 4.1844974e-08 3.0841053e-07 3.8793117e-08 -2.2166873e-07 -0.0065463106 0 16655300 -0.0065463109 -0.0065463109 4.2241707e-08 3.0935197e-07 3.8964867e-08 -2.2159172e-07 -0.0065463109 0 16655400 -0.0065463113 -0.0065463113 4.2620881e-08 3.1022555e-07 3.9126605e-08 -2.2148951e-07 -0.0065463113 0 16655500 -0.0065463116 -0.0065463116 4.2983082e-08 3.1103366e-07 3.9278668e-08 -2.2136308e-07 -0.0065463116 0 16655600 -0.0065463119 -0.0065463119 4.3328894e-08 3.1177863e-07 3.9421398e-08 -2.2121335e-07 -0.0065463119 0 16655700 -0.0065463122 -0.0065463122 4.3658878e-08 3.1246274e-07 3.9555124e-08 -2.2104123e-07 -0.0065463122 0 16655800 -0.0065463126 -0.0065463126 4.397356e-08 3.1308813e-07 3.9680153e-08 -2.208476e-07 -0.0065463126 0 16655900 -0.0065463129 -0.0065463129 4.4273465e-08 3.1365692e-07 3.9796798e-08 -2.2063332e-07 -0.0065463129 0 16656000 -0.0065463132 -0.0065463132 4.4559112e-08 3.1417116e-07 3.9905364e-08 -2.2039919e-07 -0.0065463132 0 16656100 -0.0065463135 -0.0065463135 4.4830954e-08 3.1463277e-07 4.0006107e-08 -2.2014601e-07 -0.0065463135 0 16656200 -0.0065463138 -0.0065463138 4.508948e-08 3.1504367e-07 4.0099319e-08 -2.1987455e-07 -0.0065463138 0 16656300 -0.0065463141 -0.0065463141 4.5335135e-08 3.1540567e-07 4.0185262e-08 -2.1958553e-07 -0.0065463141 0 16656400 -0.0065463144 -0.0065463144 4.5568365e-08 3.1572058e-07 4.0264196e-08 -2.1927969e-07 -0.0065463144 0 16656500 -0.0065463147 -0.0065463147 4.578958e-08 3.1599007e-07 4.0336364e-08 -2.1895769e-07 -0.0065463147 0 16656600 -0.006546315 -0.006546315 4.5999198e-08 3.1621581e-07 4.0402002e-08 -2.1862022e-07 -0.006546315 0 16656700 -0.0065463154 -0.0065463154 4.6197608e-08 3.1639938e-07 4.0461356e-08 -2.1826792e-07 -0.0065463154 0 16656800 -0.0065463157 -0.0065463157 4.6385189e-08 3.1654232e-07 4.0514627e-08 -2.1790138e-07 -0.0065463157 0 16656900 -0.006546316 -0.006546316 4.6562323e-08 3.1664614e-07 4.0562058e-08 -2.1752123e-07 -0.006546316 0 16657000 -0.0065463163 -0.0065463163 4.6729345e-08 3.1671226e-07 4.0603822e-08 -2.1712805e-07 -0.0065463163 0 16657100 -0.0065463166 -0.0065463166 4.6886612e-08 3.1674208e-07 4.0640151e-08 -2.1672239e-07 -0.0065463166 0 16657200 -0.0065463169 -0.0065463169 4.7034449e-08 3.1673691e-07 4.0671222e-08 -2.1630479e-07 -0.0065463169 0 16657300 -0.0065463172 -0.0065463172 4.717319e-08 3.166981e-07 4.0697242e-08 -2.1587577e-07 -0.0065463172 0 16657400 -0.0065463174 -0.0065463174 4.7303125e-08 3.1662685e-07 4.0718366e-08 -2.1543584e-07 -0.0065463174 0 16657500 -0.0065463177 -0.0065463177 4.7424571e-08 3.165244e-07 4.0734788e-08 -2.1498548e-07 -0.0065463177 0 16657600 -0.006546318 -0.006546318 4.7537806e-08 3.1639191e-07 4.074667e-08 -2.1452516e-07 -0.006546318 0 16657700 -0.0065463183 -0.0065463183 4.7643126e-08 3.1623052e-07 4.0754191e-08 -2.1405533e-07 -0.0065463183 0 16657800 -0.0065463186 -0.0065463186 4.7740782e-08 3.160413e-07 4.0757486e-08 -2.1357644e-07 -0.0065463186 0 16657900 -0.0065463189 -0.0065463189 4.7831042e-08 3.1582531e-07 4.075672e-08 -2.1308891e-07 -0.0065463189 0 16658000 -0.0065463192 -0.0065463192 4.7914178e-08 3.1558361e-07 4.0752051e-08 -2.1259312e-07 -0.0065463192 0 16658100 -0.0065463195 -0.0065463195 4.7990404e-08 3.153171e-07 4.0743597e-08 -2.1208948e-07 -0.0065463195 0 16658200 -0.0065463198 -0.0065463198 4.8059975e-08 3.1502681e-07 4.0731513e-08 -2.1157839e-07 -0.0065463198 0 16658300 -0.00654632 -0.00654632 4.8123127e-08 3.1471363e-07 4.0715943e-08 -2.1106019e-07 -0.00654632 0 16658400 -0.0065463203 -0.0065463203 4.8180052e-08 3.1437842e-07 4.0696991e-08 -2.1053526e-07 -0.0065463203 0 16658500 -0.0065463206 -0.0065463206 4.8230994e-08 3.1402209e-07 4.0674799e-08 -2.100039e-07 -0.0065463206 0 16658600 -0.0065463209 -0.0065463209 4.8276144e-08 3.1364543e-07 4.0649478e-08 -2.0946647e-07 -0.0065463209 0 16658700 -0.0065463212 -0.0065463212 4.8315704e-08 3.1324924e-07 4.0621151e-08 -2.0892328e-07 -0.0065463212 0 16658800 -0.0065463214 -0.0065463214 4.834986e-08 3.1283431e-07 4.0589921e-08 -2.0837465e-07 -0.0065463214 0 16658900 -0.0065463217 -0.0065463217 4.8378818e-08 3.1240139e-07 4.0555912e-08 -2.0782085e-07 -0.0065463217 0 16659000 -0.006546322 -0.006546322 4.8402741e-08 3.1195118e-07 4.051922e-08 -2.0726218e-07 -0.006546322 0 16659100 -0.0065463223 -0.0065463223 4.8421817e-08 3.1148441e-07 4.0479952e-08 -2.0669891e-07 -0.0065463223 0 16659200 -0.0065463225 -0.0065463225 4.84362e-08 3.1100172e-07 4.0438191e-08 -2.0613131e-07 -0.0065463225 0 16659300 -0.0065463228 -0.0065463228 4.8446056e-08 3.1050377e-07 4.0394032e-08 -2.0555964e-07 -0.0065463228 0 16659400 -0.0065463231 -0.0065463231 4.8451564e-08 3.099912e-07 4.0347608e-08 -2.0498412e-07 -0.0065463231 0 16659500 -0.0065463233 -0.0065463233 4.8452854e-08 3.0946463e-07 4.0298961e-08 -2.0440503e-07 -0.0065463233 0 16659600 -0.0065463236 -0.0065463236 4.8450081e-08 3.0892461e-07 4.0248202e-08 -2.0382257e-07 -0.0065463236 0 16659700 -0.0065463239 -0.0065463239 4.8443384e-08 3.0837172e-07 4.0195398e-08 -2.0323697e-07 -0.0065463239 0 16659800 -0.0065463241 -0.0065463241 4.8432908e-08 3.0780653e-07 4.0140636e-08 -2.0264844e-07 -0.0065463241 0 16659900 -0.0065463244 -0.0065463244 4.8418781e-08 3.0722954e-07 4.0083997e-08 -2.0205719e-07 -0.0065463244 0 16660000 -0.0065463247 -0.0065463247 4.8401137e-08 3.0664127e-07 4.0025544e-08 -2.014634e-07 -0.0065463247 0 16660012 -0.0065463247 -0.0065463247 4.839878e-08 3.0656994e-07 4.001841e-08 -2.0139201e-07 -0.0065463247 0 Loop time of 43.9249 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654629094505 -0.00654632467935 -0.00654632468196 Force two-norm initial, final = 3.42761e-06 1.6152e-06 Force max component initial, final = 2.62643e-06 3.33331e-07 Final line search alpha, max atom move = 1 3.33331e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.739 | 39.739 | 39.739 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90509 | 0.90509 | 0.90509 | 0.0 | 2.06 Output | 0.0035548 | 0.0035548 | 0.0035548 | 0.0 | 0.01 Modify | 0.047572 | 0.047572 | 0.047572 | 0.0 | 0.11 Other | | 3.23 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16660012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16660012 -0.0065471321 -0.0065471321 -0.0011526498 0.00081348186 -0.00056704243 -0.0037043888 -0.0065471321 0 16660100 -0.0065471332 -0.0065471332 -5.2580806e-07 3.1775382e-06 -2.6368043e-06 -2.1181581e-06 -0.0065471332 0 16660200 -0.0065471337 -0.0065471337 -5.0215019e-07 -1.7872025e-06 -3.0680233e-07 5.8755426e-07 -0.0065471337 0 16660300 -0.0065471342 -0.0065471342 -4.8609029e-07 -1.7425901e-06 -2.8778133e-07 5.7210054e-07 -0.0065471342 0 16660400 -0.0065471347 -0.0065471347 -4.705844e-07 -1.689002e-06 -2.7878078e-07 5.5602959e-07 -0.0065471347 0 16660500 -0.0065471352 -0.0065471352 -4.5561583e-07 -1.6370139e-06 -2.7009768e-07 5.4026411e-07 -0.0065471352 0 16660600 -0.0065471356 -0.0065471356 -4.4116333e-07 -1.5866031e-06 -2.6169305e-07 5.2480616e-07 -0.0065471356 0 16660700 -0.0065471361 -0.0065471361 -4.2720668e-07 -1.5377202e-06 -2.5355706e-07 5.0965719e-07 -0.0065471361 0 16660800 -0.0065471365 -0.0065471365 -4.1372648e-07 -1.4903171e-06 -2.4568027e-07 4.9481794e-07 -0.0065471365 0 16660900 -0.0065471369 -0.0065471369 -4.0070426e-07 -1.4443476e-06 -2.3805365e-07 4.8028841e-07 -0.0065471369 0 16661000 -0.0065471373 -0.0065471373 -3.8812236e-07 -1.3997666e-06 -2.3066849e-07 4.6606797e-07 -0.0065471373 0 16661100 -0.0065471376 -0.0065471376 -3.7596389e-07 -1.3565306e-06 -2.2351645e-07 4.5215543e-07 -0.0065471376 0 16661200 -0.006547138 -0.006547138 -3.6421271e-07 -1.3145977e-06 -2.1658949e-07 4.3854907e-07 -0.006547138 0 16661300 -0.0065471384 -0.0065471384 -3.5285338e-07 -1.273927e-06 -2.0987989e-07 4.2524672e-07 -0.0065471384 0 16661400 -0.0065471387 -0.0065471387 -3.4187112e-07 -1.234479e-06 -2.0338019e-07 4.122458e-07 -0.0065471387 0 16661500 -0.006547139 -0.006547139 -3.3125182e-07 -1.1962155e-06 -1.9708325e-07 3.9954334e-07 -0.006547139 0 16661600 -0.0065471394 -0.0065471394 -3.2098193e-07 -1.1590997e-06 -1.9098218e-07 3.8713608e-07 -0.0065471394 0 16661700 -0.0065471397 -0.0065471397 -3.1104851e-07 -1.1230956e-06 -1.8507037e-07 3.7502044e-07 -0.0065471397 0 16661800 -0.00654714 -0.00654714 -3.0143914e-07 -1.0881686e-06 -1.7934141e-07 3.6319263e-07 -0.00654714 0 16661900 -0.0065471403 -0.0065471403 -2.9214194e-07 -1.0542852e-06 -1.7378917e-07 3.5164859e-07 -0.0065471403 0 16662000 -0.0065471406 -0.0065471406 -2.8314552e-07 -1.0214129e-06 -1.6840771e-07 3.4038411e-07 -0.0065471406 0 16662100 -0.0065471409 -0.0065471409 -2.7443895e-07 -9.8952028e-07 -1.6319136e-07 3.2939479e-07 -0.0065471409 0 16662200 -0.0065471411 -0.0065471411 -2.6601176e-07 -9.5857683e-07 -1.581346e-07 3.1867614e-07 -0.0065471411 0 16662300 -0.0065471414 -0.0065471414 -2.5785393e-07 -9.2855311e-07 -1.5323215e-07 3.0822347e-07 -0.0065471414 0 16662400 -0.0065471417 -0.0065471417 -2.4995581e-07 -8.994206e-07 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-3.6671071e-07 -6.2057593e-08 1.040121e-07 -0.0065471472 0 16665200 -0.0065471474 -0.0065471474 -1.0491079e-07 -3.5395522e-07 -5.9994817e-08 9.9217661e-08 -0.0065471474 0 16665300 -0.0065471475 -0.0065471475 -1.0166597e-07 -3.415622e-07 -5.7990595e-08 9.4554888e-08 -0.0065471475 0 16665400 -0.0065471477 -0.0065471477 -9.8514527e-08 -3.2952076e-07 -5.6043136e-08 9.0020318e-08 -0.0065471477 0 16665500 -0.0065471478 -0.0065471478 -9.5453527e-08 -3.1782039e-07 -5.4150731e-08 8.5610538e-08 -0.0065471478 0 16665600 -0.006547148 -0.006547148 -9.2480106e-08 -3.0645087e-07 -5.2311691e-08 8.1322248e-08 -0.006547148 0 16665700 -0.0065471482 -0.0065471482 -8.9591503e-08 -2.9540233e-07 -5.0524381e-08 7.7152203e-08 -0.0065471482 0 16665800 -0.0065471483 -0.0065471483 -8.6785069e-08 -2.8466519e-07 -4.8787259e-08 7.3097244e-08 -0.0065471483 0 16665900 -0.0065471485 -0.0065471485 -8.4058235e-08 -2.7423019e-07 -4.709879e-08 6.9154274e-08 -0.0065471485 0 16666000 -0.0065471486 -0.0065471486 -8.1408513e-08 -2.6408832e-07 -4.5457513e-08 6.5320294e-08 -0.0065471486 0 16666100 -0.0065471488 -0.0065471488 -7.8833518e-08 -2.5423089e-07 -4.3862016e-08 6.1592354e-08 -0.0065471488 0 16666200 -0.0065471489 -0.0065471489 -7.6330928e-08 -2.4464947e-07 -4.2310906e-08 5.796759e-08 -0.0065471489 0 16666300 -0.0065471491 -0.0065471491 -7.389851e-08 -2.3533587e-07 -4.0802868e-08 5.4443212e-08 -0.0065471491 0 16666400 -0.0065471492 -0.0065471492 -7.1534111e-08 -2.2628222e-07 -3.9336617e-08 5.1016499e-08 -0.0065471492 0 16666500 -0.0065471494 -0.0065471494 -6.9235631e-08 -2.1748078e-07 -3.791089e-08 4.7684781e-08 -0.0065471494 0 16666600 -0.0065471495 -0.0065471495 -6.700106e-08 -2.0892417e-07 -3.6524503e-08 4.4445492e-08 -0.0065471495 0 16666700 -0.0065471497 -0.0065471497 -6.4828451e-08 -2.0060518e-07 -3.5176271e-08 4.1296094e-08 -0.0065471497 0 16666800 -0.0065471498 -0.0065471498 -6.2715916e-08 -1.9251681e-07 -3.3865077e-08 3.8234135e-08 -0.0065471498 0 16666900 -0.00654715 -0.00654715 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-0.0065471536 -0.0065471536 -2.1944621e-08 -3.7112351e-08 -8.5490262e-09 -2.0172485e-08 -0.0065471536 0 16669700 -0.0065471537 -0.0065471537 -2.097727e-08 -3.3463087e-08 -7.9496343e-09 -2.151909e-08 -0.0065471537 0 16669800 -0.0065471538 -0.0065471538 -2.0034655e-08 -2.9910432e-08 -7.3657419e-09 -2.2827792e-08 -0.0065471538 0 16669900 -0.006547154 -0.006547154 -1.9116091e-08 -2.6451729e-08 -6.7969273e-09 -2.4099616e-08 -0.006547154 0 16670000 -0.0065471541 -0.0065471541 -1.8220894e-08 -2.308434e-08 -6.2427643e-09 -2.5335579e-08 -0.0065471541 0 16670012 -0.0065471541 -0.0065471541 -1.8115013e-08 -2.2686278e-08 -6.1772318e-09 -2.5481529e-08 -0.0065471541 0 Loop time of 43.9212 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654713208199 -0.00654715408749 -0.00654715408871 Force two-norm initial, final = 1.0417e-05 1.10339e-06 Force max component initial, final = 9.79845e-06 2.29582e-07 Final line search alpha, max atom move = 1 2.29582e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.532 | 39.532 | 39.532 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98615 | 0.98615 | 0.98615 | 0.0 | 2.25 Output | 0.023889 | 0.023889 | 0.023889 | 0.0 | 0.05 Modify | 0.088387 | 0.088387 | 0.088387 | 0.0 | 0.20 Other | | 3.29 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16670012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16670012 -0.0065484972 -0.0065484972 -0.0019178381 0.0014012914 -0.0009417797 -0.0062130261 -0.0065484972 0 16670100 -0.0065485001 -0.0065485001 -1.0326832e-06 5.21527e-06 -4.6554899e-06 -3.6578296e-06 -0.0065485001 0 16670200 -0.0065485013 -0.0065485013 -9.9077071e-07 -3.2842273e-06 -6.5786081e-07 9.6977602e-07 -0.0065485013 0 16670300 -0.0065485025 -0.0065485025 -9.6091874e-07 -3.2147781e-06 -6.2342409e-07 9.5544598e-07 -0.0065485025 0 16670400 -0.0065485036 -0.0065485036 -9.3213001e-07 -3.1295494e-06 -6.0617271e-07 9.3933208e-07 -0.0065485036 0 16670500 -0.0065485046 -0.0065485046 -9.0436825e-07 -3.046712e-06 -5.895105e-07 9.231178e-07 -0.0065485046 0 16670600 -0.0065485056 -0.0065485056 -8.7759039e-07 -2.9662424e-06 -5.7336913e-07 9.0684034e-07 -0.0065485056 0 16670700 -0.0065485066 -0.0065485066 -8.5175542e-07 -2.8880701e-06 -5.577301e-07 8.9053391e-07 -0.0065485066 0 16670800 -0.0065485075 -0.0065485075 -8.2682432e-07 -2.8121269e-06 -5.4257572e-07 8.7422965e-07 -0.0065485075 0 16670900 -0.0065485084 -0.0065485084 -8.0275996e-07 -2.7383466e-06 -5.2788908e-07 8.5795581e-07 -0.0065485084 0 16671000 -0.0065485092 -0.0065485092 -7.7952693e-07 -2.6666649e-06 -5.1365392e-07 8.4173803e-07 -0.0065485092 0 16671100 -0.00654851 -0.00654851 -7.5709156e-07 -2.5970195e-06 -4.9985461e-07 8.2559946e-07 -0.00654851 0 16671200 -0.0065485107 -0.0065485107 -7.3542174e-07 -2.52935e-06 -4.8647615e-07 8.0956097e-07 -0.0065485107 0 16671300 -0.0065485114 -0.0065485114 -7.1448683e-07 -2.4635977e-06 -4.7350413e-07 7.9364138e-07 -0.0065485114 0 16671400 -0.0065485121 -0.0065485121 -6.9425766e-07 -2.3997058e-06 -4.6092468e-07 7.7785753e-07 -0.0065485121 0 16671500 -0.0065485128 -0.0065485128 -6.7470638e-07 -2.3376191e-06 -4.4872449e-07 7.6222447e-07 -0.0065485128 0 16671600 -0.0065485134 -0.0065485134 -6.5580642e-07 -2.2772841e-06 -4.3689075e-07 7.467556e-07 -0.0065485134 0 16671700 -0.006548514 -0.006548514 -6.3753243e-07 -2.2186489e-06 -4.2541113e-07 7.3146278e-07 -0.006548514 0 16671800 -0.0065485146 -0.0065485146 -6.1986019e-07 -2.1616633e-06 -4.1427377e-07 7.1635648e-07 -0.0065485146 0 16671900 -0.0065485151 -0.0065485151 -6.0276657e-07 -2.1062783e-06 -4.0346727e-07 7.0144584e-07 -0.0065485151 0 16672000 -0.0065485157 -0.0065485157 -5.8622948e-07 -2.0524467e-06 -3.9298064e-07 6.8673885e-07 -0.0065485157 0 16672100 -0.0065485162 -0.0065485162 -5.7022779e-07 -2.0001224e-06 -3.828033e-07 6.7224236e-07 -0.0065485162 0 16672200 -0.0065485166 -0.0065485166 -5.5474133e-07 -1.9492611e-06 -3.7292509e-07 6.5796222e-07 -0.0065485166 0 16672300 -0.0065485171 -0.0065485171 -5.3975078e-07 -1.8998195e-06 -3.6333618e-07 6.4390335e-07 -0.0065485171 0 16672400 -0.0065485175 -0.0065485175 -5.2523766e-07 -1.8517557e-06 -3.5402713e-07 6.3006981e-07 -0.0065485175 0 16672500 -0.006548518 -0.006548518 -5.1118432e-07 -1.805029e-06 -3.4498883e-07 6.1646491e-07 -0.006548518 0 16672600 -0.0065485184 -0.0065485184 -4.9757383e-07 -1.7596002e-06 -3.3621251e-07 6.0309118e-07 -0.0065485184 0 16672700 -0.0065485188 -0.0065485188 -4.8438999e-07 -1.7154308e-06 -3.2768971e-07 5.8995057e-07 -0.0065485188 0 16672800 -0.0065485191 -0.0065485191 -4.7161729e-07 -1.672484e-06 -3.1941228e-07 5.7704436e-07 -0.0065485191 0 16672900 -0.0065485195 -0.0065485195 -4.5924088e-07 -1.6307236e-06 -3.1137234e-07 5.6437336e-07 -0.0065485195 0 16673000 -0.0065485199 -0.0065485199 -4.4724649e-07 -1.590115e-06 -3.0356233e-07 5.5193783e-07 -0.0065485199 0 16673100 -0.0065485202 -0.0065485202 -4.356205e-07 -1.5506242e-06 -2.9597492e-07 5.3973758e-07 -0.0065485202 0 16673200 -0.0065485205 -0.0065485205 -4.243498e-07 -1.5122184e-06 -2.8860304e-07 5.2777203e-07 -0.0065485205 0 16673300 -0.0065485208 -0.0065485208 -4.1342183e-07 -1.4748658e-06 -2.8143989e-07 5.1604024e-07 -0.0065485208 0 16673400 -0.0065485211 -0.0065485211 -4.0282455e-07 -1.4385357e-06 -2.7447888e-07 5.0454089e-07 -0.0065485211 0 16673500 -0.0065485214 -0.0065485214 -3.9254641e-07 -1.403198e-06 -2.6771369e-07 4.9327242e-07 -0.0065485214 0 16673600 -0.0065485217 -0.0065485217 -3.8257631e-07 -1.3688237e-06 -2.6113817e-07 4.8223294e-07 -0.0065485217 0 16673700 -0.006548522 -0.006548522 -3.729036e-07 -1.3353847e-06 -2.5474641e-07 4.7142036e-07 -0.006548522 0 16673800 -0.0065485222 -0.0065485222 -3.6351804e-07 -1.3028538e-06 -2.485327e-07 4.6083237e-07 -0.0065485222 0 16673900 -0.0065485225 -0.0065485225 -3.5440981e-07 -1.2712043e-06 -2.4249151e-07 4.5046643e-07 -0.0065485225 0 16674000 -0.0065485227 -0.0065485227 -3.4556946e-07 -1.2404107e-06 -2.3661752e-07 4.4031988e-07 -0.0065485227 0 16674100 -0.006548523 -0.006548523 -3.3698793e-07 -1.2104481e-06 -2.3090558e-07 4.3038988e-07 -0.006548523 0 16674200 -0.0065485232 -0.0065485232 -3.2865648e-07 -1.1812922e-06 -2.253507e-07 4.2067348e-07 -0.0065485232 0 16674300 -0.0065485234 -0.0065485234 -3.2056673e-07 -1.1529197e-06 -2.1994809e-07 4.111676e-07 -0.0065485234 0 16674400 -0.0065485236 -0.0065485236 -3.1271062e-07 -1.1253078e-06 -2.1469308e-07 4.0186906e-07 -0.0065485236 0 16674500 -0.0065485239 -0.0065485239 -3.0508037e-07 -1.0984346e-06 -2.0958119e-07 3.9277464e-07 -0.0065485239 0 16674600 -0.0065485241 -0.0065485241 -2.9766853e-07 -1.0722785e-06 -2.0460807e-07 3.8388098e-07 -0.0065485241 0 16674700 -0.0065485243 -0.0065485243 -2.904679e-07 -1.0468189e-06 -1.9976952e-07 3.7518475e-07 -0.0065485243 0 16674800 -0.0065485244 -0.0065485244 -2.8347157e-07 -1.0220357e-06 -1.9506149e-07 3.6668251e-07 -0.0065485244 0 16674900 -0.0065485246 -0.0065485246 -2.7667287e-07 -9.9790939e-07 -1.9048004e-07 3.5837081e-07 -0.0065485246 0 16675000 -0.0065485248 -0.0065485248 -2.7006539e-07 -9.74421e-07 -1.8602136e-07 3.5024618e-07 -0.0065485248 0 16675100 -0.006548525 -0.006548525 -2.6364297e-07 -9.5155222e-07 -1.816818e-07 3.4230513e-07 -0.006548525 0 16675200 -0.0065485252 -0.0065485252 -2.5739963e-07 -9.2928524e-07 -1.774578e-07 3.3454414e-07 -0.0065485252 0 16675300 -0.0065485253 -0.0065485253 -2.5132965e-07 -9.0760278e-07 -1.7334591e-07 3.2695975e-07 -0.0065485253 0 16675400 -0.0065485255 -0.0065485255 -2.4542749e-07 -8.8648811e-07 -1.6934281e-07 3.1954844e-07 -0.0065485255 0 16675500 -0.0065485256 -0.0065485256 -2.3968782e-07 -8.6592494e-07 -1.6544527e-07 3.1230674e-07 -0.0065485256 0 16675600 -0.0065485258 -0.0065485258 -2.3410553e-07 -8.4589757e-07 -1.6165019e-07 3.0523117e-07 -0.0065485258 0 16675700 -0.006548526 -0.006548526 -2.2867563e-07 -8.2639067e-07 -1.5795453e-07 2.983183e-07 -0.006548526 0 16675800 -0.0065485261 -0.0065485261 -2.2339336e-07 -8.0738942e-07 -1.543554e-07 2.9156473e-07 -0.0065485261 0 16675900 -0.0065485262 -0.0065485262 -2.1825411e-07 -7.8887943e-07 -1.5084995e-07 2.8496706e-07 -0.0065485262 0 16676000 -0.0065485264 -0.0065485264 -2.1325342e-07 -7.7084675e-07 -1.4743544e-07 2.7852193e-07 -0.0065485264 0 16676100 -0.0065485265 -0.0065485265 -2.08387e-07 -7.5327782e-07 -1.4410923e-07 2.7222604e-07 -0.0065485265 0 16676200 -0.0065485266 -0.0065485266 -2.0365073e-07 -7.3615953e-07 -1.4086877e-07 2.6607612e-07 -0.0065485266 0 16676300 -0.0065485268 -0.0065485268 -1.9904058e-07 -7.1947912e-07 -1.3771155e-07 2.6006893e-07 -0.0065485268 0 16676400 -0.0065485269 -0.0065485269 -1.945527e-07 -7.0322422e-07 -1.3463517e-07 2.5420128e-07 -0.0065485269 0 16676500 -0.006548527 -0.006548527 -1.9018337e-07 -6.8738284e-07 -1.316373e-07 2.4847002e-07 -0.006548527 0 16676600 -0.0065485272 -0.0065485272 -1.8592898e-07 -6.7194333e-07 -1.2871568e-07 2.4287209e-07 -0.0065485272 0 16676700 -0.0065485273 -0.0065485273 -1.8178605e-07 -6.5689443e-07 -1.2586814e-07 2.3740441e-07 -0.0065485273 0 16676800 -0.0065485274 -0.0065485274 -1.7775122e-07 -6.4222514e-07 -1.2309253e-07 2.32064e-07 -0.0065485274 0 16676900 -0.0065485275 -0.0065485275 -1.7382126e-07 -6.2792486e-07 -1.2038684e-07 2.2684791e-07 -0.0065485275 0 16677000 -0.0065485276 -0.0065485276 -1.6999301e-07 -6.1398325e-07 -1.1774904e-07 2.2175325e-07 -0.0065485276 0 16677100 -0.0065485277 -0.0065485277 -1.6626345e-07 -6.0039031e-07 -1.151772e-07 2.1677717e-07 -0.0065485277 0 16677200 -0.0065485278 -0.0065485278 -1.6262964e-07 -5.8713631e-07 -1.1266949e-07 2.119169e-07 -0.0065485278 0 16677300 -0.0065485279 -0.0065485279 -1.5908875e-07 -5.7421186e-07 -1.1022407e-07 2.0716969e-07 -0.0065485279 0 16677400 -0.006548528 -0.006548528 -1.5563803e-07 -5.6160777e-07 -1.078392e-07 2.0253287e-07 -0.006548528 0 16677500 -0.0065485281 -0.0065485281 -1.5227486e-07 -5.493152e-07 -1.0551317e-07 1.9800379e-07 -0.0065485281 0 16677600 -0.0065485282 -0.0065485282 -1.4899665e-07 -5.3732551e-07 -1.0324433e-07 1.9357988e-07 -0.0065485282 0 16677700 -0.0065485283 -0.0065485283 -1.4580093e-07 -5.2563034e-07 -1.0103108e-07 1.8925864e-07 -0.0065485283 0 16677800 -0.0065485284 -0.0065485284 -1.426853e-07 -5.1422159e-07 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-8.1637459e-08 1.5117415e-07 -0.0065485292 0 16678800 -0.0065485293 -0.0065485293 -1.1545856e-07 -4.1426289e-07 -7.9943089e-08 1.478303e-07 -0.0065485293 0 16678900 -0.0065485294 -0.0065485294 -1.1308604e-07 -4.0553241e-07 -7.8288523e-08 1.4456281e-07 -0.0065485294 0 16679000 -0.0065485295 -0.0065485295 -1.1077017e-07 -3.9700764e-07 -7.6672666e-08 1.4136979e-07 -0.0065485295 0 16679100 -0.0065485295 -0.0065485295 -1.085094e-07 -3.886831e-07 -7.5094492e-08 1.3824939e-07 -0.0065485295 0 16679200 -0.0065485296 -0.0065485296 -1.0630217e-07 -3.8055339e-07 -7.3552967e-08 1.3519985e-07 -0.0065485296 0 16679300 -0.0065485297 -0.0065485297 -1.0414702e-07 -3.7261333e-07 -7.2047127e-08 1.322194e-07 -0.0065485297 0 16679400 -0.0065485298 -0.0065485298 -1.0204251e-07 -3.6485786e-07 -7.0576013e-08 1.2930634e-07 -0.0065485298 0 16679500 -0.0065485298 -0.0065485298 -9.9987258e-08 -3.5728208e-07 -6.9138697e-08 1.26459e-07 -0.0065485298 0 16679600 -0.0065485299 -0.0065485299 -9.7979902e-08 -3.4988122e-07 -6.7734276e-08 1.2367579e-07 -0.0065485299 0 16679700 -0.00654853 -0.00654853 -9.6019163e-08 -3.4265067e-07 -6.6361906e-08 1.2095509e-07 -0.00654853 0 16679800 -0.00654853 -0.00654853 -9.4103743e-08 -3.3558591e-07 -6.5020699e-08 1.1829538e-07 -0.00654853 0 16679900 -0.0065485301 -0.0065485301 -9.223244e-08 -3.2868259e-07 -6.3709868e-08 1.1569514e-07 -0.0065485301 0 16680000 -0.0065485302 -0.0065485302 -9.0404049e-08 -3.2193645e-07 -6.2428592e-08 1.131529e-07 -0.0065485302 0 16680012 -0.0065485302 -0.0065485302 -9.0187474e-08 -3.2113729e-07 -6.2276793e-08 1.1285166e-07 -0.0065485302 0 Loop time of 44.0074 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654849719875 -0.00654853019111 -0.00654853019178 Force two-norm initial, final = 1.74147e-05 8.23074e-07 Force max component initial, final = 1.64327e-05 1.54214e-07 Final line search alpha, max atom move = 1 1.54214e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.435 | 39.435 | 39.435 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2734 | 1.2734 | 1.2734 | 0.0 | 2.89 Output | 0.060601 | 0.060601 | 0.060601 | 0.0 | 0.14 Modify | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.25 Other | | 3.13 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16680012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16680012 -0.0065503572 -0.0065503572 -0.0025991365 0.0019402887 -0.0012942027 -0.0084434956 -0.0065503572 0 16680100 -0.0065503627 -0.0065503627 -1.5084183e-06 7.5550902e-06 -6.6804492e-06 -5.3998958e-06 -0.0065503627 0 16680200 -0.0065503651 -0.0065503651 -1.4499627e-06 -4.2912899e-06 -1.0740401e-06 1.0154417e-06 -0.0065503651 0 16680300 -0.0065503674 -0.0065503674 -1.407083e-06 -4.2103711e-06 -1.0234915e-06 1.0126135e-06 -0.0065503674 0 16680400 -0.0065503696 -0.0065503696 -1.3657706e-06 -4.106774e-06 -9.9694444e-07 1.0064067e-06 -0.0065503696 0 16680500 -0.0065503717 -0.0065503717 -1.3259674e-06 -4.0059439e-06 -9.7127393e-07 9.9931572e-07 -0.0065503717 0 16680600 -0.0065503737 -0.0065503737 -1.2876078e-06 -3.9078687e-06 -9.4638334e-07 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-1.3949248e-06 -3.3162843e-07 4.8304942e-07 -0.0065504125 0 16685200 -0.0065504128 -0.0065504128 -4.056081e-07 -1.3662096e-06 -3.2480913e-07 4.7419445e-07 -0.0065504128 0 16685300 -0.0065504131 -0.0065504131 -3.9695767e-07 -1.3382149e-06 -3.1816376e-07 4.6550568e-07 -0.0065504131 0 16685400 -0.0065504134 -0.0065504134 -3.8854218e-07 -1.3109209e-06 -3.1168729e-07 4.5698162e-07 -0.0065504134 0 16685500 -0.0065504137 -0.0065504137 -3.8035411e-07 -1.2843081e-06 -3.0537488e-07 4.4862063e-07 -0.0065504137 0 16685600 -0.006550414 -0.006550414 -3.7238622e-07 -1.2583578e-06 -2.992218e-07 4.4042096e-07 -0.006550414 0 16685700 -0.0065504143 -0.0065504143 -3.6463153e-07 -1.2330519e-06 -2.9322348e-07 4.3238072e-07 -0.0065504143 0 16685800 -0.0065504146 -0.0065504146 -3.5708333e-07 -1.2083724e-06 -2.873755e-07 4.2449797e-07 -0.0065504146 0 16685900 -0.0065504149 -0.0065504149 -3.4973511e-07 -1.1843024e-06 -2.8167359e-07 4.1677066e-07 -0.0065504149 0 16686000 -0.0065504152 -0.0065504152 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-0.0065504215 -0.0065504215 -1.7559626e-07 -6.0200726e-07 -1.4398129e-07 2.1919976e-07 -0.0065504215 0 16689700 -0.0065504216 -0.0065504216 -1.7269854e-07 -5.921501e-07 -1.4164872e-07 2.157032e-07 -0.0065504216 0 16689800 -0.0065504217 -0.0065504217 -1.6986471e-07 -5.8250621e-07 -1.393663e-07 2.1227837e-07 -0.0065504217 0 16689900 -0.0065504219 -0.0065504219 -1.6709309e-07 -5.7307015e-07 -1.3713275e-07 2.0892363e-07 -0.0065504219 0 16690000 -0.006550422 -0.006550422 -1.6438202e-07 -5.6383665e-07 -1.3494683e-07 2.0563741e-07 -0.006550422 0 16690012 -0.006550422 -0.006550422 -1.6406069e-07 -5.62742e-07 -1.3468767e-07 2.0524758e-07 -0.006550422 0 Loop time of 43.8839 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655035721764 -0.00655042197492 -0.006550421976 Force two-norm initial, final = 2.372e-05 1.03865e-06 Force max component initial, final = 2.23288e-05 2.37709e-07 Final line search alpha, max atom move = 1 2.37709e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.725 | 39.725 | 39.725 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82067 | 0.82067 | 0.82067 | 0.0 | 1.87 Output | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 0.01 Modify | 0.071907 | 0.071907 | 0.071907 | 0.0 | 0.16 Other | | 3.263 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16690012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16690012 -0.006552558 -0.006552558 -0.0030091549 0.0027667655 -0.0015730685 -0.010221162 -0.006552558 0 16690100 -0.0065525665 -0.0065525665 -1.8890577e-06 1.1165681e-05 -9.5245756e-06 -7.3082782e-06 -0.0065525665 0 16690200 -0.0065525704 -0.0065525704 -1.8188177e-06 -4.6593982e-06 -1.5640773e-06 7.6702237e-07 -0.0065525704 0 16690300 -0.0065525741 -0.0065525741 -1.7656438e-06 -4.5843595e-06 -1.4946362e-06 7.820642e-07 -0.0065525741 0 16690400 -0.0065525776 -0.0065525776 -1.714448e-06 -4.4774049e-06 -1.4579053e-06 7.919661e-07 -0.0065525776 0 16690500 -0.0065525809 -0.0065525809 -1.6651542e-06 -4.3731834e-06 -1.4223444e-06 8.0006505e-07 -0.0065525809 0 16690600 -0.0065525841 -0.0065525841 -1.617678e-06 -4.2717104e-06 -1.3878244e-06 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-0.006552669 -0.006552669 -2.470987e-07 -7.5442199e-07 -2.4205541e-07 2.5518131e-07 -0.006552669 0 16699700 -0.0065526693 -0.0065526693 -2.4344045e-07 -7.4335766e-07 -2.3854193e-07 2.5157823e-07 -0.0065526693 0 16699800 -0.0065526695 -0.0065526695 -2.3986014e-07 -7.325238e-07 -2.3510126e-07 2.4804466e-07 -0.0065526695 0 16699900 -0.0065526698 -0.0065526698 -2.363557e-07 -7.2191471e-07 -2.3173159e-07 2.445792e-07 -0.0065526698 0 16700000 -0.00655267 -0.00655267 -2.3292516e-07 -7.115248e-07 -2.2843116e-07 2.4118047e-07 -0.00655267 0 16700012 -0.0065526701 -0.0065526701 -2.3251836e-07 -7.1029247e-07 -2.2803967e-07 2.4077705e-07 -0.0065526701 0 Loop time of 43.8802 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655255803127 -0.00655267006364 -0.00655267006606 Force two-norm initial, final = 2.9024e-05 1.55419e-06 Force max component initial, final = 2.70245e-05 3.95722e-07 Final line search alpha, max atom move = 1 3.95722e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86889 | 0.86889 | 0.86889 | 0.0 | 1.98 Output | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.05 Modify | 0.088199 | 0.088199 | 0.088199 | 0.0 | 0.20 Other | | 3.359 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16700012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16700012 -0.0065552397 -0.0065552397 -0.003595531 0.002775529 -0.0019142645 -0.011647857 -0.0065552397 0 16700100 -0.0065552509 -0.0065552509 -2.1722746e-06 1.3059711e-05 -1.0659186e-05 -8.9173481e-06 -0.0065552509 0 16700200 -0.0065552564 -0.0065552564 -2.0917243e-06 -4.4494714e-06 -2.1472271e-06 3.2152583e-07 -0.0065552564 0 16700300 -0.0065552616 -0.0065552616 -2.0309523e-06 -4.3867219e-06 -2.063251e-06 3.5711613e-07 -0.0065552616 0 16700400 -0.0065552665 -0.0065552665 -1.9724834e-06 -4.2883116e-06 -2.0149871e-06 3.8584856e-07 -0.0065552665 0 16700500 -0.0065552713 -0.0065552713 -1.9162216e-06 -4.1923447e-06 -1.968181e-06 4.1186084e-07 -0.0065552713 0 16700600 -0.0065552759 -0.0065552759 -1.8620672e-06 -4.0988533e-06 -1.9226881e-06 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-0.0065554085 -3.0875045e-07 -7.9256026e-07 -3.6848683e-07 2.3479573e-07 -0.0065554085 0 16709700 -0.006555409 -0.006555409 -3.0454035e-07 -7.817366e-07 -3.6350275e-07 2.3161831e-07 -0.006555409 0 16709800 -0.0065554094 -0.0065554094 -3.0041739e-07 -7.7113201e-07 -3.5861916e-07 2.28499e-07 -0.0065554094 0 16709900 -0.0065554099 -0.0065554099 -2.9637932e-07 -7.6074117e-07 -3.5383362e-07 2.2543682e-07 -0.0065554099 0 16710000 -0.0065554104 -0.0065554104 -2.9242395e-07 -7.5055891e-07 -3.4914375e-07 2.2243082e-07 -0.0065554104 0 16710012 -0.0065554104 -0.0065554104 -2.9195475e-07 -7.4935081e-07 -3.4858729e-07 2.2207384e-07 -0.0065554104 0 Loop time of 43.9431 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655523968562 -0.00655541041715 -0.00655541042177 Force two-norm initial, final = 3.29421e-05 2.14845e-06 Force max component initial, final = 3.07894e-05 5.44175e-07 Final line search alpha, max atom move = 1 5.44175e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1064 | 1.1064 | 1.1064 | 0.0 | 2.52 Output | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.01 Modify | 0.043603 | 0.043603 | 0.043603 | 0.0 | 0.10 Other | | 3.112 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16710012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16710012 -0.0065582823 -0.0065582823 -0.0039819238 0.0028074679 -0.0023582512 -0.012394988 -0.0065582823 0 16710100 -0.0065582955 -0.0065582955 -2.2732333e-06 1.5777084e-05 -1.2517785e-05 -1.0079e-05 -0.0065582955 0 16710200 -0.0065583022 -0.0065583022 -2.1891688e-06 -3.5874977e-06 -2.7921204e-06 -1.8788825e-07 -0.0065583022 0 16710300 -0.0065583087 -0.0065583087 -2.1260312e-06 -3.5504878e-06 -2.6920775e-06 -1.3552844e-07 -0.0065583087 0 16710400 -0.0065583148 -0.0065583148 -2.0653229e-06 -3.4727655e-06 -2.6319249e-06 -9.1278473e-08 -0.0065583148 0 16710500 -0.0065583208 -0.0065583208 -2.0069367e-06 -3.3969464e-06 -2.5735006e-06 -5.0363005e-08 -0.0065583208 0 16710600 -0.0065583265 -0.0065583265 -1.9507662e-06 -3.3230872e-06 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-1.4330916e-06 3.3811723e-07 -0.0065584245 0 16713400 -0.0065584268 -0.0065584268 -9.777267e-07 -1.8659091e-06 -1.405602e-06 3.3833097e-07 -0.0065584268 0 16713500 -0.006558429 -0.006558429 -9.5702273e-07 -1.8304379e-06 -1.3787871e-06 3.381568e-07 -0.006558429 0 16713600 -0.0065584312 -0.0065584312 -9.3694181e-07 -1.7958228e-06 -1.3526285e-06 3.3762581e-07 -0.0065584312 0 16713700 -0.0065584333 -0.0065584333 -9.1746074e-07 -1.762041e-06 -1.3271083e-06 3.3676709e-07 -0.0065584333 0 16713800 -0.0065584354 -0.0065584354 -8.9855732e-07 -1.7290706e-06 -1.3022091e-06 3.356078e-07 -0.0065584354 0 16713900 -0.0065584374 -0.0065584374 -8.8021034e-07 -1.6968903e-06 -1.2779141e-06 3.3417335e-07 -0.0065584374 0 16714000 -0.0065584394 -0.0065584394 -8.623995e-07 -1.6654791e-06 -1.2542069e-06 3.3248752e-07 -0.0065584394 0 16714100 -0.0065584413 -0.0065584413 -8.4510536e-07 -1.6348169e-06 -1.2310716e-06 3.3057247e-07 -0.0065584413 0 16714200 -0.0065584432 -0.0065584432 -8.2830933e-07 -1.604884e-06 -1.2084929e-06 3.2844892e-07 -0.0065584432 0 16714300 -0.006558445 -0.006558445 -8.1199359e-07 -1.5756613e-06 -1.1864557e-06 3.2613621e-07 -0.006558445 0 16714400 -0.0065584468 -0.0065584468 -7.9614109e-07 -1.5471302e-06 -1.1649455e-06 3.2365237e-07 -0.0065584468 0 16714500 -0.0065584486 -0.0065584486 -7.8073549e-07 -1.5192726e-06 -1.1439482e-06 3.2101425e-07 -0.0065584486 0 16714600 -0.0065584503 -0.0065584503 -7.657611e-07 -1.4920708e-06 -1.12345e-06 3.1823754e-07 -0.0065584503 0 16714700 -0.0065584519 -0.0065584519 -7.5120294e-07 -1.4655079e-06 -1.1034377e-06 3.1533684e-07 -0.0065584519 0 16714800 -0.0065584536 -0.0065584536 -7.3704659e-07 -1.4395671e-06 -1.0838984e-06 3.1232575e-07 -0.0065584536 0 16714900 -0.0065584552 -0.0065584552 -7.2327826e-07 -1.4142324e-06 -1.0648194e-06 3.0921698e-07 -0.0065584552 0 16715000 -0.0065584568 -0.0065584568 -7.098847e-07 -1.3894878e-06 -1.0461886e-06 3.060223e-07 -0.0065584568 0 16715100 -0.0065584583 -0.0065584583 -6.968532e-07 -1.3653182e-06 -1.0279941e-06 3.0275267e-07 -0.0065584583 0 16715200 -0.0065584598 -0.0065584598 -6.8417155e-07 -1.3417086e-06 -1.0102243e-06 2.9941826e-07 -0.0065584598 0 16715300 -0.0065584613 -0.0065584613 -6.7182805e-07 -1.3186446e-06 -9.9286811e-07 2.9602854e-07 -0.0065584613 0 16715400 -0.0065584628 -0.0065584628 -6.5981145e-07 -1.296112e-06 -9.7591461e-07 2.9259227e-07 -0.0065584628 0 16715500 -0.0065584642 -0.0065584642 -6.4811095e-07 -1.2740972e-06 -9.5935325e-07 2.8911757e-07 -0.0065584642 0 16715600 -0.0065584656 -0.0065584656 -6.3671615e-07 -1.2525867e-06 -9.4317371e-07 2.85612e-07 -0.0065584656 0 16715700 -0.006558467 -0.006558467 -6.2561709e-07 -1.2315677e-06 -9.2736605e-07 2.8208249e-07 -0.006558467 0 16715800 -0.0065584683 -0.0065584683 -6.1480418e-07 -1.2110275e-06 -9.1192052e-07 2.7853549e-07 -0.0065584683 0 16715900 -0.0065584696 -0.0065584696 -6.0426818e-07 -1.1909538e-06 -8.9682771e-07 2.7497695e-07 -0.0065584696 0 16716000 -0.0065584709 -0.0065584709 -5.9400024e-07 -1.1713346e-06 -8.8207844e-07 2.7141237e-07 -0.0065584709 0 16716100 -0.0065584722 -0.0065584722 -5.8399182e-07 -1.1521584e-06 -8.676638e-07 2.6784678e-07 -0.0065584722 0 16716200 -0.0065584734 -0.0065584734 -5.7423471e-07 -1.1334138e-06 -8.5357511e-07 2.6428483e-07 -0.0065584734 0 16716300 -0.0065584747 -0.0065584747 -5.6472099e-07 -1.1150898e-06 -8.3980393e-07 2.6073081e-07 -0.0065584747 0 16716400 -0.0065584759 -0.0065584759 -5.5544308e-07 -1.0971757e-06 -8.263421e-07 2.5718861e-07 -0.0065584759 0 16716500 -0.0065584771 -0.0065584771 -5.4639364e-07 -1.0796611e-06 -8.1318163e-07 2.5366183e-07 -0.0065584771 0 16716600 -0.0065584782 -0.0065584782 -5.3756561e-07 -1.0625358e-06 -8.0031477e-07 2.5015375e-07 -0.0065584782 0 16716700 -0.0065584794 -0.0065584794 -5.289522e-07 -1.04579e-06 -7.87734e-07 2.4666734e-07 -0.0065584794 0 16716800 -0.0065584805 -0.0065584805 -5.2054686e-07 -1.0294139e-06 -7.7543198e-07 2.4320534e-07 -0.0065584805 0 16716900 -0.0065584816 -0.0065584816 -5.1234326e-07 -1.0133984e-06 -7.6340159e-07 2.397702e-07 -0.0065584816 0 16717000 -0.0065584827 -0.0065584827 -5.0433534e-07 -9.9773428e-07 -7.516359e-07 2.3636416e-07 -0.0065584827 0 16717100 -0.0065584838 -0.0065584838 -4.9651721e-07 -9.824127e-07 -7.4012817e-07 2.3298923e-07 -0.0065584838 0 16717200 -0.0065584849 -0.0065584849 -4.8888323e-07 -9.6742504e-07 -7.2887187e-07 2.2964722e-07 -0.0065584849 0 16717300 -0.0065584859 -0.0065584859 -4.8142791e-07 -9.5276291e-07 -7.1786058e-07 2.2633975e-07 -0.0065584859 0 16717400 -0.006558487 -0.006558487 -4.7414601e-07 -9.3841815e-07 -7.0708813e-07 2.2306826e-07 -0.006558487 0 16717500 -0.006558488 -0.006558488 -4.6703243e-07 -9.2438283e-07 -6.9654847e-07 2.1983402e-07 -0.006558488 0 16717600 -0.006558489 -0.006558489 -4.6008226e-07 -9.1064919e-07 -6.8623575e-07 2.1663815e-07 -0.006558489 0 16717700 -0.00655849 -0.00655849 -4.5329077e-07 -8.9720972e-07 -6.7614424e-07 2.1348165e-07 -0.00655849 0 16717800 -0.0065584909 -0.0065584909 -4.4665339e-07 -8.840571e-07 -6.6626841e-07 2.1036533e-07 -0.0065584909 0 16717900 -0.0065584919 -0.0065584919 -4.4016569e-07 -8.7118419e-07 -6.5660284e-07 2.0728997e-07 -0.0065584919 0 16718000 -0.0065584929 -0.0065584929 -4.3382339e-07 -8.5858403e-07 -6.4714227e-07 2.0425613e-07 -0.0065584929 0 16718100 -0.0065584938 -0.0065584938 -4.2762239e-07 -8.4624991e-07 -6.3788159e-07 2.0126434e-07 -0.0065584938 0 16718200 -0.0065584947 -0.0065584947 -4.2155868e-07 -8.3417519e-07 -6.2881584e-07 1.98315e-07 -0.0065584947 0 16718300 -0.0065584956 -0.0065584956 -4.1562842e-07 -8.2235352e-07 -6.1994015e-07 1.9540842e-07 -0.0065584956 0 16718400 -0.0065584965 -0.0065584965 -4.0982788e-07 -8.1077864e-07 -6.1124983e-07 1.9254484e-07 -0.0065584965 0 16718500 -0.0065584974 -0.0065584974 -4.0415345e-07 -7.9944448e-07 -6.0274028e-07 1.8972442e-07 -0.0065584974 0 16718600 -0.0065584983 -0.0065584983 -3.9860165e-07 -7.8834515e-07 -5.9440704e-07 1.8694724e-07 -0.0065584983 0 16718700 -0.0065584991 -0.0065584991 -3.9316912e-07 -7.7747488e-07 -5.8624578e-07 1.842133e-07 -0.0065584991 0 16718800 -0.0065585 -0.0065585 -3.8785258e-07 -7.6682807e-07 -5.7825225e-07 1.815226e-07 -0.0065585 0 16718900 -0.0065585008 -0.0065585008 -3.8264888e-07 -7.5639929e-07 -5.7042236e-07 1.78875e-07 -0.0065585008 0 16719000 -0.0065585017 -0.0065585017 -3.7755497e-07 -7.461832e-07 -5.6275208e-07 1.7627037e-07 -0.0065585017 0 16719100 -0.0065585025 -0.0065585025 -3.7256789e-07 -7.3617465e-07 -5.5523753e-07 1.7370851e-07 -0.0065585025 0 16719200 -0.0065585033 -0.0065585033 -3.6768478e-07 -7.2636861e-07 -5.4787492e-07 1.711892e-07 -0.0065585033 0 16719300 -0.0065585041 -0.0065585041 -3.6290287e-07 -7.1676017e-07 -5.4066056e-07 1.6871214e-07 -0.0065585041 0 16719400 -0.0065585049 -0.0065585049 -3.5821946e-07 -7.0734457e-07 -5.3359085e-07 1.6627703e-07 -0.0065585049 0 16719500 -0.0065585057 -0.0065585057 -3.5363197e-07 -6.9811715e-07 -5.2666227e-07 1.6388352e-07 -0.0065585057 0 16719600 -0.0065585064 -0.0065585064 -3.4913787e-07 -6.8907339e-07 -5.1987145e-07 1.6153124e-07 -0.0065585064 0 16719700 -0.0065585072 -0.0065585072 -3.4473471e-07 -6.8020888e-07 -5.1321505e-07 1.5921979e-07 -0.0065585072 0 16719800 -0.0065585079 -0.0065585079 -3.4042014e-07 -6.7151934e-07 -5.0668985e-07 1.5694876e-07 -0.0065585079 0 16719900 -0.0065585087 -0.0065585087 -3.3619186e-07 -6.6300058e-07 -5.002927e-07 1.547177e-07 -0.0065585087 0 16720000 -0.0065585094 -0.0065585094 -3.3204765e-07 -6.5464853e-07 -4.9402055e-07 1.5252614e-07 -0.0065585094 0 16720012 -0.0065585095 -0.0065585095 -3.3155588e-07 -6.536573e-07 -4.9327615e-07 1.5226579e-07 -0.0065585095 0 Loop time of 43.9675 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655828227786 -0.00655850950026 -0.00655850950758 Force two-norm initial, final = 3.51816e-05 2.70461e-06 Force max component initial, final = 3.27552e-05 6.70206e-07 Final line search alpha, max atom move = 1 6.70206e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.886 | 39.886 | 39.886 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9873 | 0.9873 | 0.9873 | 0.0 | 2.25 Output | 0.0034993 | 0.0034993 | 0.0034993 | 0.0 | 0.01 Modify | 0.047714 | 0.047714 | 0.047714 | 0.0 | 0.11 Other | | 3.043 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16720012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16720012 -0.006561136 -0.006561136 -0.0035656745 0.0036146246 -0.0023260281 -0.01198562 -0.006561136 0 16720100 -0.0065611495 -0.0065611495 -2.0945652e-06 1.97805e-05 -1.5313832e-05 -1.0750364e-05 -0.0065611495 0 16720200 -0.0065611565 -0.0065611565 -2.0185036e-06 -2.1262721e-06 -3.3418212e-06 -5.8741734e-07 -0.0065611565 0 16720300 -0.0065611632 -0.0065611632 -1.9613687e-06 -2.1280795e-06 -3.2263245e-06 -5.2970197e-07 -0.0065611632 0 16720400 -0.0065611697 -0.0065611697 -1.9064501e-06 -2.0815955e-06 -3.1571452e-06 -4.8060969e-07 -0.0065611697 0 16720500 -0.0065611759 -0.0065611759 -1.8536455e-06 -2.0362532e-06 -3.0898788e-06 -4.3480459e-07 -0.0065611759 0 16720600 -0.006561182 -0.006561182 -1.8028575e-06 -1.9921443e-06 -3.0243453e-06 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-1.1865143e-07 -0.0065612277 0 16721600 -0.006561232 -0.006561232 -1.3877431e-06 -1.6110176e-06 -2.4541689e-06 -9.8042846e-08 -0.006561232 0 16721700 -0.0065612362 -0.0065612362 -1.3539723e-06 -1.5782012e-06 -2.4047534e-06 -7.89623e-08 -0.0065612362 0 16721800 -0.0065612402 -0.0065612402 -1.3213729e-06 -1.5462346e-06 -2.3565705e-06 -6.1313701e-08 -0.0065612402 0 16721900 -0.0065612442 -0.0065612442 -1.2898952e-06 -1.5150929e-06 -2.3095861e-06 -4.5006708e-08 -0.0065612442 0 16722000 -0.006561248 -0.006561248 -1.2594919e-06 -1.4847517e-06 -2.2637677e-06 -2.9956341e-08 -0.006561248 0 16722100 -0.0065612517 -0.0065612517 -1.2301179e-06 -1.4551875e-06 -2.2190834e-06 -1.608273e-08 -0.0065612517 0 16722200 -0.0065612552 -0.0065612552 -1.2017303e-06 -1.4263778e-06 -2.1755023e-06 -3.3107486e-09 -0.0065612552 0 16722300 -0.0065612587 -0.0065612587 -1.1742883e-06 -1.3983006e-06 -2.1329946e-06 8.4302008e-09 -0.0065612587 0 16722400 -0.0065612621 -0.0065612621 -1.1477531e-06 -1.3709347e-06 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16726900 -0.006561357 -0.006561357 -5.0413916e-07 -6.3307329e-07 -9.635064e-07 8.4162196e-08 -0.006561357 0 16727000 -0.0065613584 -0.0065613584 -4.9684195e-07 -6.2385992e-07 -9.4933931e-07 8.2673382e-08 -0.0065613584 0 16727100 -0.0065613598 -0.0065613598 -4.8971389e-07 -6.148445e-07 -9.3547622e-07 8.1179036e-08 -0.0065613598 0 16727200 -0.0065613611 -0.0065613611 -4.8274994e-07 -6.0602201e-07 -9.2190954e-07 7.9681729e-08 -0.0065613611 0 16727300 -0.0065613624 -0.0065613624 -4.7594522e-07 -5.9738762e-07 -9.0863192e-07 7.8183865e-08 -0.0065613624 0 16727400 -0.0065613637 -0.0065613637 -4.6929505e-07 -5.889366e-07 -8.9563618e-07 7.6687628e-08 -0.0065613637 0 16727500 -0.006561365 -0.006561365 -4.6279486e-07 -5.8066431e-07 -8.8291531e-07 7.5195031e-08 -0.006561365 0 16727600 -0.0065613663 -0.0065613663 -4.5644033e-07 -5.7256633e-07 -8.7046257e-07 7.3707905e-08 -0.0065613663 0 16727700 -0.0065613675 -0.0065613675 -4.5022721e-07 -5.646383e-07 -8.5827129e-07 7.222796e-08 -0.0065613675 0 16727800 -0.0065613688 -0.0065613688 -4.4415143e-07 -5.5687596e-07 -8.4633506e-07 7.0756738e-08 -0.0065613688 0 16727900 -0.00656137 -0.00656137 -4.3820906e-07 -5.4927521e-07 -8.346476e-07 6.9295644e-08 -0.00656137 0 16728000 -0.0065613712 -0.0065613712 -4.3239629e-07 -5.4183203e-07 -8.232028e-07 6.7845959e-08 -0.0065613712 0 16728100 -0.0065613724 -0.0065613724 -4.2670948e-07 -5.3454256e-07 -8.1199472e-07 6.640885e-08 -0.0065613724 0 16728200 -0.0065613736 -0.0065613736 -4.2114506e-07 -5.2740299e-07 -8.0101757e-07 6.4985368e-08 -0.0065613736 0 16728300 -0.0065613748 -0.0065613748 -4.1569962e-07 -5.204096e-07 -7.9026572e-07 6.3576462e-08 -0.0065613748 0 16728400 -0.0065613759 -0.0065613759 -4.1036984e-07 -5.1355884e-07 -7.7973367e-07 6.2182983e-08 -0.0065613759 0 16728500 -0.006561377 -0.006561377 -4.0515253e-07 -5.068472e-07 -7.6941609e-07 6.0805687e-08 -0.006561377 0 16728600 -0.0065613782 -0.0065613782 -4.000446e-07 -5.0027129e-07 -7.5930778e-07 5.9445274e-08 -0.0065613782 0 16728700 -0.0065613793 -0.0065613793 -3.9504304e-07 -4.9382778e-07 -7.4940366e-07 5.8102317e-08 -0.0065613793 0 16728800 -0.0065613804 -0.0065613804 -3.9014497e-07 -4.8751347e-07 -7.396988e-07 5.6777357e-08 -0.0065613804 0 16728900 -0.0065613815 -0.0065613815 -3.853476e-07 -4.8132523e-07 -7.3018841e-07 5.5470853e-08 -0.0065613815 0 16729000 -0.0065613826 -0.0065613826 -3.8064819e-07 -4.7525998e-07 -7.2086779e-07 5.4183214e-08 -0.0065613826 0 16729100 -0.0065613836 -0.0065613836 -3.7604416e-07 -4.6931479e-07 -7.1173242e-07 5.2914728e-08 -0.0065613836 0 16729200 -0.0065613847 -0.0065613847 -3.7153294e-07 -4.6348673e-07 -7.0277783e-07 5.1665735e-08 -0.0065613847 0 16729300 -0.0065613857 -0.0065613857 -3.6711208e-07 -4.5777301e-07 -6.939997e-07 5.0436451e-08 -0.0065613857 0 16729400 -0.0065613868 -0.0065613868 -3.6277923e-07 -4.5217089e-07 -6.8539383e-07 4.922705e-08 -0.0065613868 0 16729500 -0.0065613878 -0.0065613878 -3.5853204e-07 -4.466777e-07 -6.7695612e-07 4.8037692e-08 -0.0065613878 0 16729600 -0.0065613888 -0.0065613888 -3.5436831e-07 -4.4129083e-07 -6.6868258e-07 4.686848e-08 -0.0065613888 0 16729700 -0.0065613898 -0.0065613898 -3.5028588e-07 -4.3600778e-07 -6.6056933e-07 4.5719463e-08 -0.0065613898 0 16729800 -0.0065613908 -0.0065613908 -3.4628264e-07 -4.3082606e-07 -6.5261254e-07 4.4590695e-08 -0.0065613908 0 16729900 -0.0065613918 -0.0065613918 -3.4235657e-07 -4.2574329e-07 -6.4480858e-07 4.3482163e-08 -0.0065613918 0 16730000 -0.0065613927 -0.0065613927 -3.3850568e-07 -4.2075711e-07 -6.371538e-07 4.2393856e-08 -0.0065613927 0 16730012 -0.0065613929 -0.0065613929 -3.3804855e-07 -4.2016517e-07 -6.3624509e-07 4.2264607e-08 -0.0065613929 0 Loop time of 43.9547 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065611359574 -0.00656139284715 -0.00656139285682 Force two-norm initial, final = 3.47148e-05 3.10917e-06 Force max component initial, final = 3.16637e-05 7.49837e-07 Final line search alpha, max atom move = 1 7.49837e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.581 | 39.581 | 39.581 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0531 | 1.0531 | 1.0531 | 0.0 | 2.40 Output | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.05 Modify | 0.068141 | 0.068141 | 0.068141 | 0.0 | 0.16 Other | | 3.228 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16730012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16730012 -0.0065638447 -0.0065638447 -0.0032902221 0.0031485104 -0.0023804162 -0.01063876 -0.0065638447 0 16730100 -0.0065638561 -0.0065638561 -1.7217514e-06 1.9831522e-05 -1.5154252e-05 -9.8425247e-06 -0.0065638561 0 16730200 -0.0065638624 -0.0065638624 -1.6578865e-06 -5.7161979e-07 -3.671934e-06 -7.3010557e-07 -0.0065638624 0 16730300 -0.0065638684 -0.0065638684 -1.6123987e-06 -6.0319213e-07 -3.5545228e-06 -6.7948129e-07 -0.0065638684 0 16730400 -0.0065638743 -0.0065638743 -1.5686878e-06 -5.8865119e-07 -3.4806489e-06 -6.3676328e-07 -0.0065638743 0 16730500 -0.00656388 -0.00656388 -1.5266635e-06 -5.7450143e-07 -3.4087503e-06 -5.9673879e-07 -0.00656388 0 16730600 -0.0065638854 -0.0065638854 -1.4862477e-06 -5.6084441e-07 -3.3386565e-06 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0 16736000 -0.0065640424 -0.0065640424 -5.0996755e-07 -2.09319e-07 -1.264774e-06 -5.5809622e-08 -0.0065640424 0 16736100 -0.0065640441 -0.0065640441 -5.0264004e-07 -2.0645428e-07 -1.245856e-06 -5.5609799e-08 -0.0065640441 0 16736200 -0.0065640457 -0.0065640457 -4.9548905e-07 -2.0365423e-07 -1.2273504e-06 -5.5462547e-08 -0.0065640457 0 16736300 -0.0065640473 -0.0065640473 -4.8850901e-07 -2.0091696e-07 -1.2092467e-06 -5.5363344e-08 -0.0065640473 0 16736400 -0.0065640489 -0.0065640489 -4.8169454e-07 -1.9824065e-07 -1.191535e-06 -5.5307939e-08 -0.0065640489 0 16736500 -0.0065640505 -0.0065640505 -4.7504049e-07 -1.9562355e-07 -1.1742056e-06 -5.5292366e-08 -0.0065640505 0 16736600 -0.006564052 -0.006564052 -4.6854189e-07 -1.9306395e-07 -1.1572488e-06 -5.5312942e-08 -0.006564052 0 16736700 -0.0065640536 -0.0065640536 -4.6219395e-07 -1.9056023e-07 -1.1406554e-06 -5.5366205e-08 -0.0065640536 0 16736800 -0.0065640551 -0.0065640551 -4.5599207e-07 -1.8811081e-07 -1.1244165e-06 -5.5448943e-08 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-8.8373844e-07 -5.9391441e-08 -0.0065640798 0 16738700 -0.006564081 -0.006564081 -3.6085906e-07 -1.5012787e-07 -8.7280064e-07 -5.9648658e-08 -0.006564081 0 16738800 -0.0065640822 -0.0065640822 -3.56828e-07 -1.4850159e-07 -8.6207919e-07 -5.9903206e-08 -0.0065640822 0 16738900 -0.0065640835 -0.0065640835 -3.528765e-07 -1.4690613e-07 -8.5156892e-07 -6.0154467e-08 -0.0065640835 0 16739000 -0.0065640847 -0.0065640847 -3.4900246e-07 -1.4534069e-07 -8.412648e-07 -6.0401888e-08 -0.0065640847 0 16739100 -0.0065640859 -0.0065640859 -3.4520381e-07 -1.4380453e-07 -8.3116192e-07 -6.0644983e-08 -0.0065640859 0 16739200 -0.006564087 -0.006564087 -3.4147858e-07 -1.4229692e-07 -8.2125551e-07 -6.0883314e-08 -0.006564087 0 16739300 -0.0065640882 -0.0065640882 -3.3782485e-07 -1.4081717e-07 -8.1154091e-07 -6.111647e-08 -0.0065640882 0 16739400 -0.0065640894 -0.0065640894 -3.3424074e-07 -1.3936456e-07 -8.0201357e-07 -6.1344088e-08 -0.0065640894 0 16739500 -0.0065640905 -0.0065640905 -3.3072447e-07 -1.3793845e-07 -7.9266909e-07 -6.1565868e-08 -0.0065640905 0 16739600 -0.0065640917 -0.0065640917 -3.2727428e-07 -1.3653819e-07 -7.8350316e-07 -6.1781482e-08 -0.0065640917 0 16739700 -0.0065640928 -0.0065640928 -3.2388849e-07 -1.3516315e-07 -7.7451159e-07 -6.1990735e-08 -0.0065640928 0 16739800 -0.0065640939 -0.0065640939 -3.2056547e-07 -1.3381272e-07 -7.6569029e-07 -6.2193383e-08 -0.0065640939 0 16739900 -0.006564095 -0.006564095 -3.1730362e-07 -1.3248632e-07 -7.5703529e-07 -6.2389243e-08 -0.006564095 0 16740000 -0.0065640961 -0.0065640961 -3.141014e-07 -1.3118336e-07 -7.4854269e-07 -6.2578157e-08 -0.0065640961 0 16740012 -0.0065640963 -0.0065640963 -3.1372106e-07 -1.3102855e-07 -7.475343e-07 -6.2600344e-08 -0.0065640963 0 Loop time of 43.7775 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656384474252 -0.00656409627064 -0.00656409628163 Force two-norm initial, final = 3.10461e-05 3.31427e-06 Force max component initial, final = 2.80977e-05 7.7334e-07 Final line search alpha, max atom move = 1 7.7334e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90199 | 0.90199 | 0.90199 | 0.0 | 2.06 Output | 0.0034883 | 0.0034883 | 0.0034883 | 0.0 | 0.01 Modify | 0.051712 | 0.051712 | 0.051712 | 0.0 | 0.12 Other | | 3.254 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16740012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16740012 -0.0065659159 -0.0065659159 -0.0023979884 0.0028968199 -0.0022717943 -0.0078189909 -0.0065659159 0 16740100 -0.0065659231 -0.0065659231 -1.1589249e-06 1.8929042e-05 -1.4946965e-05 -7.4588521e-06 -0.0065659231 0 16740200 -0.0065659275 -0.0065659275 -1.1152247e-06 5.9532923e-07 -3.4218163e-06 -5.1918704e-07 -0.0065659275 0 16740300 -0.0065659317 -0.0065659317 -1.0871736e-06 5.4221114e-07 -3.3141892e-06 -4.8954275e-07 -0.0065659317 0 16740400 -0.0065659357 -0.0065659357 -1.0601994e-06 5.3250312e-07 -3.2472558e-06 -4.6584535e-07 -0.0065659357 0 16740500 -0.0065659397 -0.0065659397 -1.0342393e-06 5.2303227e-07 -3.1821027e-06 -4.4364744e-07 -0.0065659397 0 16740600 -0.0065659436 -0.0065659436 -1.0092469e-06 5.1368693e-07 -3.1185746e-06 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-0.0065661102 -2.667314e-07 1.1557083e-07 -7.9133551e-07 -1.2442951e-07 -0.0065661102 0 16749700 -0.0065661113 -0.0065661113 -2.6436727e-07 1.1409323e-07 -7.829994e-07 -1.2419564e-07 -0.0065661113 0 16749800 -0.0065661123 -0.0065661123 -2.6204368e-07 1.1264499e-07 -7.7481703e-07 -1.2395901e-07 -0.0065661123 0 16749900 -0.0065661134 -0.0065661134 -2.5975966e-07 1.1122545e-07 -7.6678483e-07 -1.2371959e-07 -0.0065661134 0 16750000 -0.0065661144 -0.0065661144 -2.5751421e-07 1.0983393e-07 -7.5889928e-07 -1.2347729e-07 -0.0065661144 0 16750012 -0.0065661145 -0.0065661145 -2.5724731e-07 1.096688e-07 -7.5796272e-07 -1.2344802e-07 -0.0065661145 0 Loop time of 43.7195 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656591585478 -0.00656611453673 -0.00656611454713 Force two-norm initial, final = 2.3784e-05 3.22519e-06 Force max component initial, final = 2.06453e-05 7.16595e-07 Final line search alpha, max atom move = 1 7.16595e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.212 | 39.212 | 39.212 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86924 | 0.86924 | 0.86924 | 0.0 | 1.99 Output | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 0.01 Modify | 0.088421 | 0.088421 | 0.088421 | 0.0 | 0.20 Other | | 3.547 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16750012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16750012 -0.0065669432 -0.0065669432 -0.001057353 0.0023664761 -0.0019814756 -0.0035570595 -0.0065669432 0 16750100 -0.0065669461 -0.0065669461 -5.5595457e-07 1.4839093e-05 -1.2919185e-05 -3.5877713e-06 -0.0065669461 0 16750200 -0.006566948 -0.006566948 -5.3500279e-07 7.9458209e-07 -2.2313819e-06 -1.6820859e-07 -0.006566948 0 16750300 -0.0065669499 -0.0065669499 -5.2481982e-07 7.4481856e-07 -2.1576035e-06 -1.6167446e-07 -0.0065669499 0 16750400 -0.0065669518 -0.0065669518 -5.1498812e-07 7.3055849e-07 -2.1173284e-06 -1.5819441e-07 -0.0065669518 0 16750500 -0.0065669536 -0.0065669536 -5.0547741e-07 7.1671894e-07 -2.0781499e-06 -1.5500127e-07 -0.0065669536 0 16750600 -0.0065669555 -0.0065669555 -4.9627414e-07 7.0319861e-07 -2.0399503e-06 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-0.0065670577 -0.0065670577 -1.8367238e-07 1.939724e-07 -6.2407011e-07 -1.2091943e-07 -0.0065670577 0 16759700 -0.0065670585 -0.0065670585 -1.824318e-07 1.920991e-07 -6.1870288e-07 -1.2069162e-07 -0.0065670585 0 16759800 -0.0065670593 -0.0065670593 -1.8120906e-07 1.9025954e-07 -6.1342672e-07 -1.2046e-07 -0.0065670593 0 16759900 -0.0065670601 -0.0065670601 -1.8000377e-07 1.8845295e-07 -6.0823956e-07 -1.202247e-07 -0.0065670601 0 16760000 -0.0065670609 -0.0065670609 -1.7881553e-07 1.8667857e-07 -6.0313936e-07 -1.199858e-07 -0.0065670609 0 16760012 -0.006567061 -0.006567061 -1.7867407e-07 1.8646778e-07 -6.0253308e-07 -1.1995691e-07 -0.006567061 0 Loop time of 43.6356 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656694319997 -0.00656706095886 -0.00656706096675 Force two-norm initial, final = 1.32107e-05 2.80837e-06 Force max component initial, final = 9.39036e-06 5.662e-07 Final line search alpha, max atom move = 1 5.662e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.912 | 38.912 | 38.912 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1211 | 1.1211 | 1.1211 | 0.0 | 2.57 Output | 0.0034719 | 0.0034719 | 0.0034719 | 0.0 | 0.01 Modify | 0.088369 | 0.088369 | 0.088369 | 0.0 | 0.20 Other | | 3.511 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16760012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16760012 -0.0065666039 -0.0065666039 0.00064034619 0.0015615344 -0.0015144086 0.0018739127 -0.0065666039 0 16760100 -0.0065666049 -0.0065666049 -7.8171889e-08 7.5965973e-06 -8.7753167e-06 9.4420376e-07 -0.0065666049 0 16760200 -0.0065666056 -0.0065666056 -7.7256246e-08 -8.265655e-08 9.9172962e-08 -2.4828515e-07 -0.0065666056 0 16760300 -0.0065666064 -0.0065666064 -7.8153958e-08 -9.8532384e-08 1.0721997e-07 -2.4314946e-07 -0.0065666064 0 16760400 -0.0065666071 -0.0065666071 -7.9037887e-08 -9.2161765e-08 9.3499036e-08 -2.3845093e-07 -0.0065666071 0 16760500 -0.0065666078 -0.0065666078 -7.9895318e-08 -8.5943461e-08 8.0176177e-08 -2.3391867e-07 -0.0065666078 0 16760600 -0.0065666084 -0.0065666084 -8.0726318e-08 -7.9932109e-08 6.7296364e-08 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-0.0065666581 -0.0065666581 -9.1127413e-08 7.9996267e-08 -2.618101e-07 -9.1568408e-08 -0.0065666581 0 16769700 -0.0065666586 -0.0065666586 -9.0933658e-08 8.0118082e-08 -2.6183681e-07 -9.108224e-08 -0.0065666586 0 16769800 -0.006566659 -0.006566659 -9.0738384e-08 8.0229517e-08 -2.6184124e-07 -9.0603435e-08 -0.006566659 0 16769900 -0.0065666595 -0.0065666595 -9.0541667e-08 8.0330906e-08 -2.6182411e-07 -9.0131792e-08 -0.0065666595 0 16770000 -0.0065666599 -0.0065666599 -9.0343588e-08 8.0422561e-08 -2.6178618e-07 -8.9667147e-08 -0.0065666599 0 16770012 -0.00656666 -0.00656666 -9.0319731e-08 8.0432923e-08 -2.6178026e-07 -8.9611851e-08 -0.00656666 0 Loop time of 43.5711 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660387524 -0.00656665998693 -0.00656665999149 Force two-norm initial, final = 8.04263e-06 2.13623e-06 Force max component initial, final = 4.94656e-06 4.18863e-07 Final line search alpha, max atom move = 1 4.18863e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.287 | 39.287 | 39.287 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1875 | 1.1875 | 1.1875 | 0.0 | 2.73 Output | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.05 Modify | 0.031255 | 0.031255 | 0.031255 | 0.0 | 0.07 Other | | 3.042 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16770012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16770012 -0.0065647986 -0.0065647986 0.0024752514 0.00055720609 -0.000927553 0.007796101 -0.0065647986 0 16770100 -0.0065648031 -0.0065648031 1.9685123e-07 -1.2039391e-06 -2.9413094e-06 4.7358022e-06 -0.0065648031 0 16770200 -0.0065648052 -0.0065648052 1.8364243e-07 -1.3174781e-06 3.3186718e-06 -1.4502665e-06 -0.0065648052 0 16770300 -0.0065648072 -0.0065648072 1.8339656e-07 -1.2834101e-06 3.2308061e-06 -1.3972063e-06 -0.0065648072 0 16770400 -0.0065648091 -0.0065648091 1.8279812e-07 -1.2438096e-06 3.136352e-06 -1.344148e-06 -0.0065648091 0 16770500 -0.0065648109 -0.0065648109 1.8188274e-07 -1.2055658e-06 3.0448037e-06 -1.2935897e-06 -0.0065648109 0 16770600 -0.0065648126 -0.0065648126 1.8068154e-07 -1.1686461e-06 2.9560872e-06 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-0.0065648613 -0.0065648613 5.0918272e-10 -9.4711258e-08 2.2036004e-07 -1.2412124e-07 -0.0065648613 0 16779800 -0.0065648615 -0.0065648615 -2.1097815e-10 -9.2246139e-08 2.1374553e-07 -1.2213232e-07 -0.0065648615 0 16779900 -0.0065648617 -0.0065648617 -9.1376185e-10 -8.9841821e-08 2.0729358e-07 -1.2019304e-07 -0.0065648617 0 16780000 -0.006564862 -0.006564862 -1.5995866e-09 -8.7496602e-08 2.0099972e-07 -1.1830188e-07 -0.006564862 0 16780012 -0.006564862 -0.006564862 -1.6807694e-09 -8.7219071e-08 2.0025487e-07 -1.1807811e-07 -0.006564862 0 Loop time of 43.6919 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656479863651 -0.00656486199274 -0.00656486199502 Force two-norm initial, final = 2.13177e-05 1.51163e-06 Force max component initial, final = 2.058e-05 3.0128e-07 Final line search alpha, max atom move = 1 3.0128e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91016 | 0.91016 | 0.91016 | 0.0 | 2.08 Output | 0.023814 | 0.023814 | 0.023814 | 0.0 | 0.05 Modify | 0.088384 | 0.088384 | 0.088384 | 0.0 | 0.20 Other | | 3.095 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16780012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16780012 -0.0065617228 -0.0065617228 0.0041520657 -0.00050229465 -0.0003203772 0.013278869 -0.0065617228 0 16780100 -0.0065617357 -0.0065617357 3.4962276e-07 -8.9389275e-06 3.3777551e-06 6.6100407e-06 -0.0065617357 0 16780200 -0.0065617419 -0.0065617419 3.2629201e-07 -1.70699e-06 6.6828998e-06 -3.9970338e-06 -0.0065617419 0 16780300 -0.0065617477 -0.0065617477 3.3573359e-07 -1.6417917e-06 6.4866889e-06 -3.8376964e-06 -0.0065617477 0 16780400 -0.0065617532 -0.0065617532 3.4374247e-07 -1.5872665e-06 6.2999726e-06 -3.6814786e-06 -0.0065617532 0 16780500 -0.0065617584 -0.0065617584 3.5042776e-07 -1.5349794e-06 6.1193895e-06 -3.5331269e-06 -0.0065617584 0 16780600 -0.0065617634 -0.0065617634 3.5590333e-07 -1.4848059e-06 5.9447062e-06 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-1.3057116e-06 -0.006561835 0 16783400 -0.0065618364 -0.0065618364 2.8903418e-07 -6.4240114e-07 2.7758194e-06 -1.2663157e-06 -0.0065618364 0 16783500 -0.0065618377 -0.0065618377 2.8412282e-07 -6.2526914e-07 2.706106e-06 -1.2284684e-06 -0.0065618377 0 16783600 -0.0065618389 -0.0065618389 2.7922205e-07 -6.0870122e-07 2.6384637e-06 -1.1920963e-06 -0.0065618389 0 16783700 -0.0065618401 -0.0065618401 2.7433953e-07 -5.9267559e-07 2.5728243e-06 -1.1571302e-06 -0.0065618401 0 16783800 -0.0065618413 -0.0065618413 2.6948215e-07 -5.7717141e-07 2.5091222e-06 -1.1235043e-06 -0.0065618413 0 16783900 -0.0065618424 -0.0065618424 2.646561e-07 -5.6216876e-07 2.4472937e-06 -1.0911567e-06 -0.0065618424 0 16784000 -0.0065618434 -0.0065618434 2.5986691e-07 -5.476486e-07 2.3872778e-06 -1.0600285e-06 -0.0065618434 0 16784100 -0.0065618445 -0.0065618445 2.551195e-07 -5.3359277e-07 2.3290154e-06 -1.0300641e-06 -0.0065618445 0 16784200 -0.0065618455 -0.0065618455 2.5041827e-07 -5.1998382e-07 2.2724495e-06 -1.0012109e-06 -0.0065618455 0 16784300 -0.0065618464 -0.0065618464 2.4576706e-07 -5.0680513e-07 2.2175251e-06 -9.7341875e-07 -0.0065618464 0 16784400 -0.0065618473 -0.0065618473 2.4116931e-07 -4.9404074e-07 2.1641891e-06 -9.4664041e-07 -0.0065618473 0 16784500 -0.0065618482 -0.0065618482 2.3662798e-07 -4.8167538e-07 2.1123903e-06 -9.2083094e-07 -0.0065618482 0 16784600 -0.0065618491 -0.0065618491 2.3214565e-07 -4.6969447e-07 2.0620792e-06 -8.9594775e-07 -0.0065618491 0 16784700 -0.0065618499 -0.0065618499 2.2772457e-07 -4.5808398e-07 2.0132081e-06 -8.7195039e-07 -0.0065618499 0 16784800 -0.0065618508 -0.0065618508 2.2336663e-07 -4.468305e-07 1.9657309e-06 -8.488005e-07 -0.0065618508 0 16784900 -0.0065618515 -0.0065618515 2.1907342e-07 -4.359212e-07 1.9196031e-06 -8.2646164e-07 -0.0065618515 0 16785000 -0.0065618523 -0.0065618523 2.1484628e-07 -4.2534373e-07 1.8747817e-06 -8.0489918e-07 -0.0065618523 0 16785100 -0.006561853 -0.006561853 2.1068627e-07 -4.1508627e-07 1.8312253e-06 -7.8408024e-07 -0.006561853 0 16785200 -0.0065618538 -0.0065618538 2.0659423e-07 -4.0513752e-07 1.7888937e-06 -7.6397355e-07 -0.0065618538 0 16785300 -0.0065618545 -0.0065618545 2.0257079e-07 -3.9548657e-07 1.7477483e-06 -7.4454938e-07 -0.0065618545 0 16785400 -0.0065618551 -0.0065618551 1.986164e-07 -3.8612299e-07 1.7077516e-06 -7.2577944e-07 -0.0065618551 0 16785500 -0.0065618558 -0.0065618558 1.9473134e-07 -3.7703677e-07 1.6688676e-06 -7.0763682e-07 -0.0065618558 0 16785600 -0.0065618564 -0.0065618564 1.9091572e-07 -3.6821828e-07 1.6310613e-06 -6.9009591e-07 -0.0065618564 0 16785700 -0.006561857 -0.006561857 1.8716949e-07 -3.5965829e-07 1.5942991e-06 -6.7313232e-07 -0.006561857 0 16785800 -0.0065618576 -0.0065618576 1.8349253e-07 -3.5134794e-07 1.5585483e-06 -6.5672281e-07 -0.0065618576 0 16785900 -0.0065618582 -0.0065618582 1.7988455e-07 -3.4327868e-07 1.5237776e-06 -6.4084527e-07 -0.0065618582 0 16786000 -0.0065618588 -0.0065618588 1.7634518e-07 -3.3544232e-07 1.4899564e-06 -6.2547857e-07 -0.0065618588 0 16786100 -0.0065618593 -0.0065618593 1.7287395e-07 -3.2783101e-07 1.4570555e-06 -6.1060261e-07 -0.0065618593 0 16786200 -0.0065618599 -0.0065618599 1.6947032e-07 -3.2043714e-07 1.4250463e-06 -5.9619821e-07 -0.0065618599 0 16786300 -0.0065618604 -0.0065618604 1.6613366e-07 -3.1325346e-07 1.3939015e-06 -5.8224706e-07 -0.0065618604 0 16786400 -0.0065618609 -0.0065618609 1.6286328e-07 -3.0627295e-07 1.3635945e-06 -5.687317e-07 -0.0065618609 0 16786500 -0.0065618614 -0.0065618614 1.5965844e-07 -2.9948886e-07 1.3340996e-06 -5.5563545e-07 -0.0065618614 0 16786600 -0.0065618619 -0.0065618619 1.5651834e-07 -2.9289473e-07 1.3053921e-06 -5.4294238e-07 -0.0065618619 0 16786700 -0.0065618624 -0.0065618624 1.5344213e-07 -2.8648431e-07 1.277448e-06 -5.3063728e-07 -0.0065618624 0 16786800 -0.0065618628 -0.0065618628 1.5042893e-07 -2.8025158e-07 1.250244e-06 -5.1870562e-07 -0.0065618628 0 16786900 -0.0065618633 -0.0065618633 1.4747783e-07 -2.7419077e-07 1.2237578e-06 -5.0713349e-07 -0.0065618633 0 16787000 -0.0065618637 -0.0065618637 1.4458789e-07 -2.682963e-07 1.1979676e-06 -4.9590761e-07 -0.0065618637 0 16787100 -0.0065618642 -0.0065618642 1.4175814e-07 -2.625628e-07 1.1728525e-06 -4.8501527e-07 -0.0065618642 0 16787200 -0.0065618646 -0.0065618646 1.389876e-07 -2.5698511e-07 1.1483922e-06 -4.7444431e-07 -0.0065618646 0 16787300 -0.006561865 -0.006561865 1.3627526e-07 -2.5155825e-07 1.1245671e-06 -4.6418311e-07 -0.006561865 0 16787400 -0.0065618654 -0.0065618654 1.3362011e-07 -2.4627741e-07 1.1013583e-06 -4.5422052e-07 -0.0065618654 0 16787500 -0.0065618658 -0.0065618658 1.3102114e-07 -2.4113795e-07 1.0787472e-06 -4.4454584e-07 -0.0065618658 0 16787600 -0.0065618662 -0.0065618662 1.2847731e-07 -2.3613544e-07 1.0567163e-06 -4.3514889e-07 -0.0065618662 0 16787700 -0.0065618665 -0.0065618665 1.2598759e-07 -2.3126555e-07 1.0352482e-06 -4.2601987e-07 -0.0065618665 0 16787800 -0.0065618669 -0.0065618669 1.2355094e-07 -2.2652416e-07 1.0143264e-06 -4.1714939e-07 -0.0065618669 0 16787900 -0.0065618673 -0.0065618673 1.2116634e-07 -2.2190724e-07 9.9393472e-07 -4.0852847e-07 -0.0065618673 0 16788000 -0.0065618676 -0.0065618676 1.1883275e-07 -2.1741094e-07 9.7405766e-07 -4.0014846e-07 -0.0065618676 0 16788100 -0.006561868 -0.006561868 1.1654915e-07 -2.1303154e-07 9.546801e-07 -3.9200109e-07 -0.006561868 0 16788200 -0.0065618683 -0.0065618683 1.1431453e-07 -2.0876543e-07 9.3578746e-07 -3.8407843e-07 -0.0065618683 0 16788300 -0.0065618686 -0.0065618686 1.1212788e-07 -2.0460915e-07 9.1736562e-07 -3.7637284e-07 -0.0065618686 0 16788400 -0.006561869 -0.006561869 1.0998818e-07 -2.0055934e-07 8.9940089e-07 -3.6887702e-07 -0.006561869 0 16788500 -0.0065618693 -0.0065618693 1.0789445e-07 -1.9661279e-07 8.8188006e-07 -3.6158393e-07 -0.0065618693 0 16788600 -0.0065618696 -0.0065618696 1.0584571e-07 -1.9276635e-07 8.6479029e-07 -3.5448681e-07 -0.0065618696 0 16788700 -0.0065618699 -0.0065618699 1.0384097e-07 -1.8901703e-07 8.4811917e-07 -3.4757923e-07 -0.0065618699 0 16788800 -0.0065618702 -0.0065618702 1.0187931e-07 -1.8536188e-07 8.3185471e-07 -3.408549e-07 -0.0065618702 0 16788900 -0.0065618705 -0.0065618705 9.9959755e-08 -1.8179812e-07 8.1598523e-07 -3.3430785e-07 -0.0065618705 0 16789000 -0.0065618708 -0.0065618708 9.8081393e-08 -1.7832301e-07 8.0049951e-07 -3.2793232e-07 -0.0065618708 0 16789100 -0.0065618711 -0.0065618711 9.6243294e-08 -1.7493393e-07 7.8538659e-07 -3.2172278e-07 -0.0065618711 0 16789200 -0.0065618714 -0.0065618714 9.4444569e-08 -1.7162835e-07 7.7063593e-07 -3.1567388e-07 -0.0065618714 0 16789300 -0.0065618716 -0.0065618716 9.2684322e-08 -1.6840379e-07 7.5623727e-07 -3.0978051e-07 -0.0065618716 0 16789400 -0.0065618719 -0.0065618719 9.0961686e-08 -1.652579e-07 7.4218069e-07 -3.0403774e-07 -0.0065618719 0 16789500 -0.0065618722 -0.0065618722 8.9275803e-08 -1.6218837e-07 7.2845658e-07 -2.984408e-07 -0.0065618722 0 16789600 -0.0065618724 -0.0065618724 8.7625836e-08 -1.5919299e-07 7.1505564e-07 -2.9298514e-07 -0.0065618724 0 16789700 -0.0065618727 -0.0065618727 8.6010957e-08 -1.5626962e-07 7.0196882e-07 -2.8766633e-07 -0.0065618727 0 16789800 -0.0065618729 -0.0065618729 8.4430368e-08 -1.5341616e-07 6.891874e-07 -2.8248013e-07 -0.0065618729 0 16789900 -0.0065618732 -0.0065618732 8.2883261e-08 -1.5063062e-07 6.7670288e-07 -2.7742248e-07 -0.0065618732 0 16790000 -0.0065618734 -0.0065618734 8.1368862e-08 -1.4791107e-07 6.6450706e-07 -2.7248941e-07 -0.0065618734 0 16790012 -0.0065618735 -0.0065618735 8.1189296e-08 -1.4758907e-07 6.6306259e-07 -2.7190563e-07 -0.0065618735 0 Loop time of 43.6676 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656172279264 -0.00656187346056 -0.00656187346299 Force two-norm initial, final = 3.60396e-05 1.55612e-06 Force max component initial, final = 3.50586e-05 2.83986e-07 Final line search alpha, max atom move = 1 2.83986e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.506 | 39.506 | 39.506 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88111 | 0.88111 | 0.88111 | 0.0 | 2.02 Output | 0.023947 | 0.023947 | 0.023947 | 0.0 | 0.05 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.25 Other | | 3.148 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16790012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16790012 -0.0065577944 -0.0065577944 0.0054152168 -0.0014497657 0.00020562833 0.017489788 -0.0065577944 0 16790100 -0.0065578174 -0.0065578174 5.3873245e-07 -1.3560233e-05 8.7632828e-06 6.413147e-06 -0.0065578174 0 16790200 -0.0065578286 -0.0065578286 5.0405544e-07 -5.2935095e-07 9.3355987e-06 -7.2940814e-06 -0.0065578286 0 16790300 -0.0065578392 -0.0065578392 5.2279216e-07 -4.8197347e-07 9.0465248e-06 -6.9961749e-06 -0.0065578392 0 16790400 -0.0065578492 -0.0065578492 5.3885397e-07 -4.5688563e-07 8.7808111e-06 -6.7073635e-06 -0.0065578492 0 16790500 -0.0065578587 -0.0065578587 5.524474e-07 -4.3337431e-07 8.5243081e-06 -6.4335916e-06 -0.0065578587 0 16790600 -0.0065578677 -0.0065578677 5.6379037e-07 -4.1128866e-07 8.2766207e-06 -6.1739609e-06 -0.0065578677 0 16790700 -0.0065578763 -0.0065578763 5.7308359e-07 -3.9053391e-07 8.0374127e-06 -5.927628e-06 -0.0065578763 0 16790800 -0.0065578844 -0.0065578844 5.8051182e-07 -3.7102208e-07 7.8063623e-06 -5.6938047e-06 -0.0065578844 0 16790900 -0.006557892 -0.006557892 5.8624511e-07 -3.5267135e-07 7.583161e-06 -5.4717543e-06 -0.006557892 0 16791000 -0.0065578993 -0.0065578993 5.9043992e-07 -3.3540561e-07 7.3675132e-06 -5.2607879e-06 -0.0065578993 0 16791100 -0.0065579063 -0.0065579063 5.9324021e-07 -3.1915404e-07 7.1591356e-06 -5.0602609e-06 -0.0065579063 0 16791200 -0.0065579129 -0.0065579129 5.9477837e-07 -3.0385075e-07 6.9577562e-06 -4.8695704e-06 -0.0065579129 0 16791300 -0.0065579191 -0.0065579191 5.951761e-07 -2.8943439e-07 6.7631146e-06 -4.6881519e-06 -0.0065579191 0 16791400 -0.0065579251 -0.0065579251 5.9454529e-07 -2.7584784e-07 6.5749607e-06 -4.515477e-06 -0.0065579251 0 16791500 -0.0065579308 -0.0065579308 5.9298871e-07 -2.6303789e-07 6.3930546e-06 -4.3510506e-06 -0.0065579308 0 16791600 -0.0065579362 -0.0065579362 5.9060076e-07 -2.5095499e-07 6.217166e-06 -4.1944088e-06 -0.0065579362 0 16791700 -0.0065579414 -0.0065579414 5.8746813e-07 -2.3955296e-07 6.0470742e-06 -4.0451169e-06 -0.0065579414 0 16791800 -0.0065579463 -0.0065579463 5.8367031e-07 -2.2878876e-07 5.8825669e-06 -3.9027672e-06 -0.0065579463 0 16791900 -0.006557951 -0.006557951 5.7928028e-07 -2.1862227e-07 5.7234404e-06 -3.7669773e-06 -0.006557951 0 16792000 -0.0065579556 -0.0065579556 5.743649e-07 -2.0901606e-07 5.5694994e-06 -3.6373886e-06 -0.0065579556 0 16792100 -0.0065579599 -0.0065579599 5.6898542e-07 -1.9993526e-07 5.4205558e-06 -3.5136643e-06 -0.0065579599 0 16792200 -0.006557964 -0.006557964 5.6319798e-07 -1.9134729e-07 5.2764293e-06 -3.3954881e-06 -0.006557964 0 16792300 -0.0065579679 -0.0065579679 5.570539e-07 -1.8322177e-07 5.1369466e-06 -3.2825631e-06 -0.0065579679 0 16792400 -0.0065579717 -0.0065579717 5.5060012e-07 -1.7553036e-07 5.001941e-06 -3.1746103e-06 -0.0065579717 0 16792500 -0.0065579753 -0.0065579753 5.4387954e-07 -1.6824655e-07 4.8712525e-06 -3.0713674e-06 -0.0065579753 0 16792600 -0.0065579788 -0.0065579788 5.3693133e-07 -1.6134561e-07 4.7447273e-06 -2.9725877e-06 -0.0065579788 0 16792700 -0.0065579821 -0.0065579821 5.2979121e-07 -1.5480446e-07 4.6222174e-06 -2.8780393e-06 -0.0065579821 0 16792800 -0.0065579853 -0.0065579853 5.2249174e-07 -1.486015e-07 4.5035805e-06 -2.7875038e-06 -0.0065579853 0 16792900 -0.0065579884 -0.0065579884 5.1506254e-07 -1.4271654e-07 4.3886801e-06 -2.7007759e-06 -0.0065579884 0 16793000 -0.0065579913 -0.0065579913 5.0753059e-07 -1.3713071e-07 4.2773845e-06 -2.617662e-06 -0.0065579913 0 16793100 -0.0065579942 -0.0065579942 4.9992033e-07 -1.318264e-07 4.1695673e-06 -2.5379799e-06 -0.0065579942 0 16793200 -0.0065579969 -0.0065579969 4.9225397e-07 -1.2678709e-07 4.0651068e-06 -2.4615578e-06 -0.0065579969 0 16793300 -0.0065579995 -0.0065579995 4.8455162e-07 -1.2199732e-07 3.9638859e-06 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-1.8451591e-06 -0.0065580194 0 16794300 -0.0065580212 -0.0065580212 4.0877165e-07 -8.5055271e-08 3.1070525e-06 -1.7956823e-06 -0.0065580212 0 16794400 -0.006558023 -0.006558023 4.0154538e-07 -8.2231533e-08 3.0348889e-06 -1.7480212e-06 -0.006558023 0 16794500 -0.0065580247 -0.0065580247 3.9441081e-07 -7.9532912e-08 2.9648592e-06 -1.7020939e-06 -0.0065580247 0 16794600 -0.0065580264 -0.0065580264 3.8737226e-07 -7.6952707e-08 2.8968919e-06 -1.6578224e-06 -0.0065580264 0 16794700 -0.0065580281 -0.0065580281 3.8043339e-07 -7.4484654e-08 2.8309179e-06 -1.6151331e-06 -0.0065580281 0 16794800 -0.0065580296 -0.0065580296 3.7359732e-07 -7.2122807e-08 2.7668709e-06 -1.5739562e-06 -0.0065580296 0 16794900 -0.0065580312 -0.0065580312 3.6686663e-07 -6.9861643e-08 2.7046869e-06 -1.5342253e-06 -0.0065580312 0 16795000 -0.0065580327 -0.0065580327 3.6024345e-07 -6.7695918e-08 2.644304e-06 -1.4958778e-06 -0.0065580327 0 16795100 -0.0065580341 -0.0065580341 3.5372946e-07 -6.5620716e-08 2.5856629e-06 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-1.1767251e-06 -0.0065580455 0 16796100 -0.0065580466 -0.0065580466 2.9473021e-07 -4.8949928e-08 2.0833837e-06 -1.1502432e-06 -0.0065580466 0 16796200 -0.0065580477 -0.0065580477 2.8943992e-07 -4.7616666e-08 2.0405312e-06 -1.1245947e-06 -0.0065580477 0 16796300 -0.0065580488 -0.0065580488 2.8425725e-07 -4.6332941e-08 1.9988518e-06 -1.0997471e-06 -0.0065580488 0 16796400 -0.0065580498 -0.0065580498 2.7918098e-07 -4.5096425e-08 1.9583084e-06 -1.0756691e-06 -0.0065580498 0 16796500 -0.0065580508 -0.0065580508 2.7420976e-07 -4.3904971e-08 1.918865e-06 -1.0523308e-06 -0.0065580508 0 16796600 -0.0065580518 -0.0065580518 2.6934219e-07 -4.2756505e-08 1.8804869e-06 -1.0297038e-06 -0.0065580518 0 16796700 -0.0065580527 -0.0065580527 2.6457679e-07 -4.1649078e-08 1.8431406e-06 -1.0077611e-06 -0.0065580527 0 16796800 -0.0065580537 -0.0065580537 2.5991204e-07 -4.0580839e-08 1.8067937e-06 -9.864767e-07 -0.0065580537 0 16796900 -0.0065580546 -0.0065580546 2.5534634e-07 -3.9550044e-08 1.7714149e-06 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-6.7985462e-07 -0.0065580682 0 16798800 -0.0065580688 -0.0065580688 1.851662e-07 -2.5306805e-08 1.2485316e-06 -6.6772621e-07 -0.0065580688 0 16798900 -0.0065580694 -0.0065580694 1.8222615e-07 -2.476737e-08 1.2273548e-06 -6.5590896e-07 -0.0065580694 0 16799000 -0.00655807 -0.00655807 1.7935016e-07 -2.4243591e-08 1.2066868e-06 -6.4439272e-07 -0.00655807 0 16799100 -0.0065580706 -0.0065580706 1.7653673e-07 -2.3734867e-08 1.1865129e-06 -6.3316779e-07 -0.0065580706 0 16799200 -0.0065580712 -0.0065580712 1.737844e-07 -2.3240658e-08 1.1668187e-06 -6.2222481e-07 -0.0065580712 0 16799300 -0.0065580718 -0.0065580718 1.7109172e-07 -2.2760427e-08 1.1475904e-06 -6.1155479e-07 -0.0065580718 0 16799400 -0.0065580723 -0.0065580723 1.6845729e-07 -2.2293674e-08 1.1288146e-06 -6.0114907e-07 -0.0065580723 0 16799500 -0.0065580729 -0.0065580729 1.6587971e-07 -2.1839922e-08 1.1104784e-06 -5.9099932e-07 -0.0065580729 0 16799600 -0.0065580734 -0.0065580734 1.6335762e-07 -2.1398681e-08 1.0925691e-06 -5.8109754e-07 -0.0065580734 0 16799700 -0.006558074 -0.006558074 1.6088972e-07 -2.0969531e-08 1.0750747e-06 -5.7143598e-07 -0.006558074 0 16799800 -0.0065580745 -0.0065580745 1.5847466e-07 -2.0552053e-08 1.0579833e-06 -5.6200726e-07 -0.0065580745 0 16799900 -0.006558075 -0.006558075 1.5611119e-07 -2.0145829e-08 1.0412836e-06 -5.528042e-07 -0.006558075 0 16800000 -0.0065580755 -0.0065580755 1.5379807e-07 -1.9750473e-08 1.0249646e-06 -5.4381989e-07 -0.0065580755 0 16800012 -0.0065580756 -0.0065580756 1.5352382e-07 -1.9703743e-08 1.0230314e-06 -5.4275616e-07 -0.0065580756 0 Loop time of 43.5508 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065577943677 -0.00655807556219 -0.0065580755672 Force two-norm initial, final = 4.76581e-05 2.23952e-06 Force max component initial, final = 4.61882e-05 5.59814e-07 Final line search alpha, max atom move = 1 5.59814e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98695 | 0.98695 | 0.98695 | 0.0 | 2.27 Output | 0.024022 | 0.024022 | 0.024022 | 0.0 | 0.06 Modify | 0.031314 | 0.031314 | 0.031314 | 0.0 | 0.07 Other | | 3.162 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16800012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16800012 -0.0065534911 -0.0065534911 0.0061404906 -0.0021570574 0.00058781453 0.019990715 -0.0065534911 0 16800100 -0.0065535218 -0.0065535218 8.5098541e-07 -1.4701014e-05 1.2309593e-05 4.9443774e-06 -0.0065535218 0 16800200 -0.006553537 -0.006553537 8.0070416e-07 1.9168991e-06 1.0783468e-05 -1.0298255e-05 -0.006553537 0 16800300 -0.0065535514 -0.0065535514 8.2003746e-07 1.89869e-06 1.0438712e-05 -9.8772896e-06 -0.0065535514 0 16800400 -0.006553565 -0.006553565 8.3597616e-07 1.8528726e-06 1.0126705e-05 -9.4716492e-06 -0.006553565 0 16800500 -0.0065535778 -0.0065535778 8.4879944e-07 1.8079396e-06 9.8259144e-06 -9.0874557e-06 -0.0065535778 0 16800600 -0.0065535901 -0.0065535901 8.5880044e-07 1.7639687e-06 9.53583e-06 -8.7233974e-06 -0.0065535901 0 16800700 -0.0065536017 -0.0065536017 8.6624806e-07 1.7209649e-06 9.2560262e-06 -8.3782469e-06 -0.0065536017 0 16800800 -0.0065536127 -0.0065536127 8.7138882e-07 1.6789295e-06 8.986096e-06 -8.050859e-06 -0.0065536127 0 16800900 -0.0065536232 -0.0065536232 8.7444871e-07 1.6378613e-06 8.7256506e-06 -7.7401657e-06 -0.0065536232 0 16801000 -0.0065536331 -0.0065536331 8.756348e-07 1.5977566e-06 8.4743178e-06 -7.44517e-06 -0.0065536331 0 16801100 -0.0065536426 -0.0065536426 8.7513678e-07 1.5586094e-06 8.2317417e-06 -7.1649408e-06 -0.0065536426 0 16801200 -0.0065536516 -0.0065536516 8.7312835e-07 1.520412e-06 7.9975817e-06 -6.8986086e-06 -0.0065536516 0 16801300 -0.0065536602 -0.0065536602 8.6976852e-07 1.4831547e-06 7.7715117e-06 -6.6453609e-06 -0.0065536602 0 16801400 -0.0065536685 -0.0065536685 8.6520277e-07 1.4468267e-06 7.5532197e-06 -6.4044381e-06 -0.0065536685 0 16801500 -0.0065536763 -0.0065536763 8.5956417e-07 1.4114157e-06 7.3424068e-06 -6.17513e-06 -0.0065536763 0 16801600 -0.0065536838 -0.0065536838 8.5297433e-07 1.3769085e-06 7.1387866e-06 -5.9567721e-06 -0.0065536838 0 16801700 -0.0065536909 -0.0065536909 8.4554438e-07 1.3432907e-06 6.9420849e-06 -5.7487424e-06 -0.0065536909 0 16801800 -0.0065536978 -0.0065536978 8.3737577e-07 1.3105474e-06 6.7520389e-06 -5.5504589e-06 -0.0065536978 0 16801900 -0.0065537043 -0.0065537043 8.285611e-07 1.2786628e-06 6.5683967e-06 -5.3613762e-06 -0.0065537043 0 16802000 -0.0065537106 -0.0065537106 8.1918479e-07 1.2476208e-06 6.3909168e-06 -5.1809833e-06 -0.0065537106 0 16802100 -0.0065537166 -0.0065537166 8.0932374e-07 1.2174048e-06 6.2193679e-06 -5.0088014e-06 -0.0065537166 0 16802200 -0.0065537224 -0.0065537224 7.9904802e-07 1.1879977e-06 6.0535278e-06 -4.8443815e-06 -0.0065537224 0 16802300 -0.0065537279 -0.0065537279 7.8842131e-07 1.1593823e-06 5.8931838e-06 -4.6873022e-06 -0.0065537279 0 16802400 -0.0065537332 -0.0065537332 7.7750151e-07 1.1315413e-06 5.7381315e-06 -4.5371683e-06 -0.0065537332 0 16802500 -0.0065537383 -0.0065537383 7.6634116e-07 1.104457e-06 5.5881751e-06 -4.3936086e-06 -0.0065537383 0 16802600 -0.0065537432 -0.0065537432 7.5498793e-07 1.078112e-06 5.4431264e-06 -4.2562746e-06 -0.0065537432 0 16802700 -0.0065537479 -0.0065537479 7.4348497e-07 1.0524886e-06 5.3028051e-06 -4.1248387e-06 -0.0065537479 0 16802800 -0.0065537525 -0.0065537525 7.3187129e-07 1.0275694e-06 5.1670378e-06 -3.9989933e-06 -0.0065537525 0 16802900 -0.0065537569 -0.0065537569 7.2018214e-07 1.0033369e-06 5.0356583e-06 -3.8784489e-06 -0.0065537569 0 16803000 -0.0065537611 -0.0065537611 7.0844928e-07 9.7977394e-07 4.908507e-06 -3.7629331e-06 -0.0065537611 0 16803100 -0.0065537652 -0.0065537652 6.9670129e-07 9.5686332e-07 4.7854303e-06 -3.6521898e-06 -0.0065537652 0 16803200 -0.0065537691 -0.0065537691 6.8496384e-07 9.3458814e-07 4.6662811e-06 -3.5459777e-06 -0.0065537691 0 16803300 -0.0065537729 -0.0065537729 6.7325992e-07 9.129317e-07 4.5509179e-06 -3.4440698e-06 -0.0065537729 0 16803400 -0.0065537766 -0.0065537766 6.6161009e-07 8.9187753e-07 4.4392046e-06 -3.3462519e-06 -0.0065537766 0 16803500 -0.0065537802 -0.0065537802 6.5003264e-07 8.7140944e-07 4.3310107e-06 -3.2523223e-06 -0.0065537802 0 16803600 -0.0065537836 -0.0065537836 6.3854383e-07 8.5151149e-07 4.2262107e-06 -3.1620907e-06 -0.0065537836 0 16803700 -0.0065537869 -0.0065537869 6.2715805e-07 8.3216803e-07 4.1246838e-06 -3.0753777e-06 -0.0065537869 0 16803800 -0.0065537902 -0.0065537902 6.1588798e-07 8.1336371e-07 4.0263142e-06 -2.992014e-06 -0.0065537902 0 16803900 -0.0065537933 -0.0065537933 6.0474474e-07 7.950835e-07 3.9309902e-06 -2.9118395e-06 -0.0065537933 0 16804000 -0.0065537963 -0.0065537963 5.9373801e-07 7.7731266e-07 3.8386048e-06 -2.8347034e-06 -0.0065537963 0 16804100 -0.0065537993 -0.0065537993 5.828762e-07 7.6003677e-07 3.7490547e-06 -2.7604629e-06 -0.0065537993 0 16804200 -0.0065538021 -0.0065538021 5.7216649e-07 7.4324174e-07 3.6622409e-06 -2.6889831e-06 -0.0065538021 0 16804300 -0.0065538049 -0.0065538049 5.6161504e-07 7.2691381e-07 3.5780679e-06 -2.6201365e-06 -0.0065538049 0 16804400 -0.0065538076 -0.0065538076 5.5122698e-07 7.1103953e-07 3.496444e-06 -2.5538025e-06 -0.0065538076 0 16804500 -0.0065538102 -0.0065538102 5.410066e-07 6.956058e-07 3.4172809e-06 -2.4898669e-06 -0.0065538102 0 16804600 -0.0065538128 -0.0065538128 5.3095733e-07 6.8059978e-07 3.3404937e-06 -2.4282215e-06 -0.0065538128 0 16804700 -0.0065538153 -0.0065538153 5.2108191e-07 6.6600903e-07 3.2660007e-06 -2.368764e-06 -0.0065538153 0 16804800 -0.0065538177 -0.0065538177 5.1138239e-07 6.5182139e-07 3.1937231e-06 -2.3113973e-06 -0.0065538177 0 16804900 -0.00655382 -0.00655382 5.0186025e-07 6.3802503e-07 3.1235853e-06 -2.2560296e-06 -0.00655382 0 16805000 -0.0065538223 -0.0065538223 4.9251642e-07 6.2460843e-07 3.0555143e-06 -2.2025735e-06 -0.0065538223 0 16805100 -0.0065538246 -0.0065538246 4.8335132e-07 6.1156037e-07 2.98944e-06 -2.1509464e-06 -0.0065538246 0 16805200 -0.0065538267 -0.0065538267 4.7436498e-07 5.9886994e-07 2.9252948e-06 -2.1010699e-06 -0.0065538267 0 16805300 -0.0065538289 -0.0065538289 4.6555699e-07 5.8652656e-07 2.8630136e-06 -2.0528692e-06 -0.0065538289 0 16805400 -0.006553831 -0.006553831 4.5692664e-07 5.7451991e-07 2.8025338e-06 -2.0062738e-06 -0.006553831 0 16805500 -0.006553833 -0.006553833 4.4847287e-07 5.6283996e-07 2.7437949e-06 -1.9612163e-06 -0.006553833 0 16805600 -0.006553835 -0.006553835 4.4019435e-07 5.51477e-07 2.6867389e-06 -1.9176328e-06 -0.006553835 0 16805700 -0.0065538369 -0.0065538369 4.3208952e-07 5.4042155e-07 2.6313096e-06 -1.8754626e-06 -0.0065538369 0 16805800 -0.0065538388 -0.0065538388 4.241566e-07 5.2966445e-07 2.5774532e-06 -1.8346479e-06 -0.0065538388 0 16805900 -0.0065538407 -0.0065538407 4.163936e-07 5.1919678e-07 2.5251175e-06 -1.7951335e-06 -0.0065538407 0 16806000 -0.0065538425 -0.0065538425 4.0879839e-07 5.0900989e-07 2.4742526e-06 -1.7568673e-06 -0.0065538425 0 16806100 -0.0065538442 -0.0065538442 4.0136866e-07 4.9909538e-07 2.42481e-06 -1.7197994e-06 -0.0065538442 0 16806200 -0.006553846 -0.006553846 3.9410204e-07 4.8944511e-07 2.3767432e-06 -1.6838821e-06 -0.006553846 0 16806300 -0.0065538477 -0.0065538477 3.8699599e-07 4.8005118e-07 2.3300072e-06 -1.6490704e-06 -0.0065538477 0 16806400 -0.0065538493 -0.0065538493 3.8004791e-07 4.7090592e-07 2.2845589e-06 -1.6153211e-06 -0.0065538493 0 16806500 -0.006553851 -0.006553851 3.7325513e-07 4.6200189e-07 2.2403565e-06 -1.582593e-06 -0.006553851 0 16806600 -0.0065538526 -0.0065538526 3.6661491e-07 4.5333189e-07 2.1973597e-06 -1.5508469e-06 -0.0065538526 0 16806700 -0.0065538541 -0.0065538541 3.6012444e-07 4.4488893e-07 2.1555297e-06 -1.5200453e-06 -0.0065538541 0 16806800 -0.0065538557 -0.0065538557 3.5378093e-07 4.3666621e-07 2.1148292e-06 -1.4901526e-06 -0.0065538557 0 16806900 -0.0065538572 -0.0065538572 3.4758154e-07 4.286572e-07 2.0752219e-06 -1.4611345e-06 -0.0065538572 0 16807000 -0.0065538587 -0.0065538587 3.4152336e-07 4.208555e-07 2.036673e-06 -1.4329584e-06 -0.0065538587 0 16807100 -0.0065538601 -0.0065538601 3.3560356e-07 4.1325495e-07 1.999149e-06 -1.4055933e-06 -0.0065538601 0 16807200 -0.0065538615 -0.0065538615 3.2981924e-07 4.0584958e-07 1.9626175e-06 -1.3790093e-06 -0.0065538615 0 16807300 -0.0065538629 -0.0065538629 3.2416754e-07 3.9863357e-07 1.927047e-06 -1.353178e-06 -0.0065538629 0 16807400 -0.0065538643 -0.0065538643 3.1864559e-07 3.9160132e-07 1.8924075e-06 -1.328072e-06 -0.0065538643 0 16807500 -0.0065538657 -0.0065538657 3.1325056e-07 3.8474738e-07 1.8586697e-06 -1.3036654e-06 -0.0065538657 0 16807600 -0.006553867 -0.006553867 3.0797962e-07 3.7806647e-07 1.8258056e-06 -1.2799332e-06 -0.006553867 0 16807700 -0.0065538683 -0.0065538683 3.0282998e-07 3.715535e-07 1.793788e-06 -1.2568515e-06 -0.0065538683 0 16807800 -0.0065538696 -0.0065538696 2.9779888e-07 3.6520352e-07 1.7625906e-06 -1.2343975e-06 -0.0065538696 0 16807900 -0.0065538708 -0.0065538708 2.9288357e-07 3.5901172e-07 1.7321882e-06 -1.2125492e-06 -0.0065538708 0 16808000 -0.0065538721 -0.0065538721 2.8808135e-07 3.5297345e-07 1.7025562e-06 -1.1912856e-06 -0.0065538721 0 16808100 -0.0065538733 -0.0065538733 2.8338957e-07 3.4708423e-07 1.6736712e-06 -1.1705867e-06 -0.0065538733 0 16808200 -0.0065538745 -0.0065538745 2.7880559e-07 3.4133968e-07 1.6455101e-06 -1.150433e-06 -0.0065538745 0 16808300 -0.0065538756 -0.0065538756 2.7432685e-07 3.357356e-07 1.6180512e-06 -1.1308062e-06 -0.0065538756 0 16808400 -0.0065538768 -0.0065538768 2.6995081e-07 3.3026788e-07 1.591273e-06 -1.1116885e-06 -0.0065538768 0 16808500 -0.0065538779 -0.0065538779 2.6567495e-07 3.2493256e-07 1.565155e-06 -1.0930627e-06 -0.0065538779 0 16808600 -0.0065538791 -0.0065538791 2.6149685e-07 3.197258e-07 1.5396773e-06 -1.0749126e-06 -0.0065538791 0 16808700 -0.0065538802 -0.0065538802 2.574141e-07 3.1464389e-07 1.5148208e-06 -1.0572224e-06 -0.0065538802 0 16808800 -0.0065538812 -0.0065538812 2.5342434e-07 3.0968323e-07 1.4905669e-06 -1.0399771e-06 -0.0065538812 0 16808900 -0.0065538823 -0.0065538823 2.4952526e-07 3.0484032e-07 1.4668976e-06 -1.0231621e-06 -0.0065538823 0 16809000 -0.0065538834 -0.0065538834 2.4571461e-07 3.0011178e-07 1.4437957e-06 -1.0067636e-06 -0.0065538834 0 16809100 -0.0065538844 -0.0065538844 2.4199017e-07 2.9549435e-07 1.4212443e-06 -9.9076812e-07 -0.0065538844 0 16809200 -0.0065538854 -0.0065538854 2.3834977e-07 2.9098483e-07 1.3992273e-06 -9.7516283e-07 -0.0065538854 0 16809300 -0.0065538864 -0.0065538864 2.347913e-07 2.8658017e-07 1.377729e-06 -9.5993532e-07 -0.0065538864 0 16809400 -0.0065538874 -0.0065538874 2.3131268e-07 2.8227739e-07 1.3567343e-06 -9.450737e-07 -0.0065538874 0 16809500 -0.0065538884 -0.0065538884 2.2791189e-07 2.7807359e-07 1.3362286e-06 -9.305665e-07 -0.0065538884 0 16809600 -0.0065538894 -0.0065538894 2.2458696e-07 2.7396599e-07 1.3161976e-06 -9.1640272e-07 -0.0065538894 0 16809700 -0.0065538903 -0.0065538903 2.2133596e-07 2.6995188e-07 1.2966277e-06 -9.0257171e-07 -0.0065538903 0 16809800 -0.0065538913 -0.0065538913 2.1815699e-07 2.6602864e-07 1.2775056e-06 -8.8906328e-07 -0.0065538913 0 16809900 -0.0065538922 -0.0065538922 2.1504823e-07 2.6219372e-07 1.2588185e-06 -8.7586756e-07 -0.0065538922 0 16810000 -0.0065538931 -0.0065538931 2.1200787e-07 2.5844466e-07 1.240554e-06 -8.6297508e-07 -0.0065538931 0 16810012 -0.0065538932 -0.0065538932 2.1164754e-07 2.5800043e-07 1.2383901e-06 -8.6144792e-07 -0.0065538932 0 Loop time of 43.6913 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655349108649 -0.0065538931963 -0.00655389320534 Force two-norm initial, final = 5.46892e-05 3.00545e-06 Force max component initial, final = 5.28113e-05 7.73051e-07 Final line search alpha, max atom move = 1 7.73051e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.439 | 39.439 | 39.439 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0773 | 1.0773 | 1.0773 | 0.0 | 2.47 Output | 0.0035233 | 0.0035233 | 0.0035233 | 0.0 | 0.01 Modify | 0.051628 | 0.051628 | 0.051628 | 0.0 | 0.12 Other | | 3.12 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16810012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16810012 -0.0065492157 -0.0065492157 0.0063413841 -0.0025686307 0.00081343107 0.020779352 -0.0065492157 0 16810100 -0.0065492495 -0.0065492495 1.2490909e-06 -1.3336433e-05 1.3870304e-05 3.2134012e-06 -0.0065492495 0 16810200 -0.0065492664 -0.0065492664 1.1808137e-06 4.7058903e-06 1.1027626e-05 -1.2191076e-05 -0.0065492664 0 16810300 -0.0065492824 -0.0065492824 1.1906538e-06 4.6030349e-06 1.0669519e-05 -1.1700593e-05 -0.0065492824 0 16810400 -0.0065492976 -0.0065492976 1.1972042e-06 4.4724769e-06 1.0348481e-05 -1.1229345e-05 -0.0065492976 0 16810500 -0.006549312 -0.006549312 1.2007597e-06 4.3460815e-06 1.0039202e-05 -1.0783005e-05 -0.006549312 0 16810600 -0.0065493257 -0.0065493257 1.2016291e-06 4.2237906e-06 9.7411328e-06 -1.0360036e-05 -0.0065493257 0 16810700 -0.0065493388 -0.0065493388 1.2000943e-06 4.1054707e-06 9.4538178e-06 -9.9590055e-06 -0.0065493388 0 16810800 -0.0065493512 -0.0065493512 1.1964128e-06 3.990992e-06 9.176823e-06 -9.5785767e-06 -0.0065493512 0 16810900 -0.006549363 -0.006549363 1.1908194e-06 3.8802282e-06 8.9097337e-06 -9.2175038e-06 -0.006549363 0 16811000 -0.0065493742 -0.0065493742 1.1835284e-06 3.7730567e-06 8.6521536e-06 -8.874625e-06 -0.0065493742 0 16811100 -0.0065493849 -0.0065493849 1.1747354e-06 3.6693585e-06 8.4037038e-06 -8.5488563e-06 -0.0065493849 0 16811200 -0.0065493952 -0.0065493952 1.1646182e-06 3.5690183e-06 8.1640223e-06 -8.239186e-06 -0.0065493952 0 16811300 -0.006549405 -0.006549405 1.1533391e-06 3.4719239e-06 7.9327626e-06 -7.9446692e-06 -0.006549405 0 16811400 -0.0065494143 -0.0065494143 1.1410456e-06 3.3779668e-06 7.7095935e-06 -7.6644234e-06 -0.0065494143 0 16811500 -0.0065494233 -0.0065494233 1.1278721e-06 3.287042e-06 7.494198e-06 -7.3976237e-06 -0.0065494233 0 16811600 -0.0065494319 -0.0065494319 1.1139404e-06 3.1990474e-06 7.2862727e-06 -7.143499e-06 -0.0065494319 0 16811700 -0.0065494401 -0.0065494401 1.0993613e-06 3.1138843e-06 7.0855274e-06 -6.9013279e-06 -0.0065494401 0 16811800 -0.006549448 -0.006549448 1.0842354e-06 3.0314574e-06 6.891684e-06 -6.6704353e-06 -0.006549448 0 16811900 -0.0065494555 -0.0065494555 1.0686536e-06 2.9516739e-06 6.7044764e-06 -6.4501895e-06 -0.0065494555 0 16812000 -0.0065494628 -0.0065494628 1.0526985e-06 2.8744446e-06 6.5236496e-06 -6.2399987e-06 -0.0065494628 0 16812100 -0.0065494698 -0.0065494698 1.0364447e-06 2.7996829e-06 6.3489594e-06 -6.0393083e-06 -0.0065494698 0 16812200 -0.0065494765 -0.0065494765 1.0199593e-06 2.727305e-06 6.1801718e-06 -5.8475988e-06 -0.0065494765 0 16812300 -0.0065494829 -0.0065494829 1.0033032e-06 2.65723e-06 6.0170625e-06 -5.6643828e-06 -0.0065494829 0 16812400 -0.0065494892 -0.0065494892 9.8653102e-07 2.5893796e-06 5.8594165e-06 -5.4892031e-06 -0.0065494892 0 16812500 -0.0065494952 -0.0065494952 9.6969185e-07 2.5236783e-06 5.7070279e-06 -5.3216306e-06 -0.0065494952 0 16812600 -0.006549501 -0.006549501 9.5282976e-07 2.4600528e-06 5.559699e-06 -5.1612626e-06 -0.006549501 0 16812700 -0.0065495065 -0.0065495065 9.359842e-07 2.3984327e-06 5.4172405e-06 -5.0077206e-06 -0.0065495065 0 16812800 -0.0065495119 -0.0065495119 9.1919036e-07 2.3387497e-06 5.2794704e-06 -4.860649e-06 -0.0065495119 0 16812900 -0.0065495172 -0.0065495172 9.0247961e-07 2.2809378e-06 5.1462146e-06 -4.7197135e-06 -0.0065495172 0 16813000 -0.0065495222 -0.0065495222 8.8587977e-07 2.2249334e-06 5.0173057e-06 -4.5845998e-06 -0.0065495222 0 16813100 -0.0065495271 -0.0065495271 8.6941545e-07 2.170675e-06 4.8925833e-06 -4.4550119e-06 -0.0065495271 0 16813200 -0.0065495318 -0.0065495318 8.5310834e-07 2.1181032e-06 4.7718933e-06 -4.3306715e-06 -0.0065495318 0 16813300 -0.0065495364 -0.0065495364 8.3697748e-07 2.0671609e-06 4.6550879e-06 -4.2113164e-06 -0.0065495364 0 16813400 -0.0065495409 -0.0065495409 8.2103944e-07 2.0177925e-06 4.5420251e-06 -4.0966993e-06 -0.0065495409 0 16813500 -0.0065495452 -0.0065495452 8.0530861e-07 1.9699447e-06 4.4325687e-06 -3.9865876e-06 -0.0065495452 0 16813600 -0.0065495494 -0.0065495494 7.8979737e-07 1.923566e-06 4.3265877e-06 -3.8807616e-06 -0.0065495494 0 16813700 -0.0065495535 -0.0065495535 7.7451626e-07 1.8786065e-06 4.2239565e-06 -3.7790142e-06 -0.0065495535 0 16813800 -0.0065495574 -0.0065495574 7.5947418e-07 1.8350182e-06 4.1245543e-06 -3.68115e-06 -0.0065495574 0 16813900 -0.0065495613 -0.0065495613 7.4467851e-07 1.7927547e-06 4.0282652e-06 -3.5869844e-06 -0.0065495613 0 16814000 -0.006549565 -0.006549565 7.3013531e-07 1.7517714e-06 3.9349777e-06 -3.4963432e-06 -0.006549565 0 16814100 -0.0065495687 -0.0065495687 7.1584938e-07 1.712025e-06 3.8445848e-06 -3.4090616e-06 -0.0065495687 0 16814200 -0.0065495722 -0.0065495722 7.0182441e-07 1.6734738e-06 3.7569834e-06 -3.324984e-06 -0.0065495722 0 16814300 -0.0065495757 -0.0065495757 6.8806312e-07 1.6360778e-06 3.6720747e-06 -3.2439631e-06 -0.0065495757 0 16814400 -0.0065495791 -0.0065495791 6.7456729e-07 1.599798e-06 3.5897637e-06 -3.1658597e-06 -0.0065495791 0 16814500 -0.0065495824 -0.0065495824 6.6133795e-07 1.564597e-06 3.5099588e-06 -3.090542e-06 -0.0065495824 0 16814600 -0.0065495856 -0.0065495856 6.4837533e-07 1.5304388e-06 3.4325722e-06 -3.0178849e-06 -0.0065495856 0 16814700 -0.0065495887 -0.0065495887 6.3567907e-07 1.4972884e-06 3.3575193e-06 -2.9477705e-06 -0.0065495887 0 16814800 -0.0065495918 -0.0065495918 6.2324822e-07 1.4651122e-06 3.2847189e-06 -2.8800865e-06 -0.0065495918 0 16814900 -0.0065495948 -0.0065495948 6.1108131e-07 1.4338779e-06 3.2140927e-06 -2.8147267e-06 -0.0065495948 0 16815000 -0.0065495977 -0.0065495977 5.9917639e-07 1.403554e-06 3.1455656e-06 -2.7515904e-06 -0.0065495977 0 16815100 -0.0065496006 -0.0065496006 5.8753116e-07 1.3741105e-06 3.079065e-06 -2.690582e-06 -0.0065496006 0 16815200 -0.0065496034 -0.0065496034 5.7614293e-07 1.3455181e-06 3.0145215e-06 -2.6316108e-06 -0.0065496034 0 16815300 -0.0065496061 -0.0065496061 5.6500869e-07 1.3177487e-06 2.9518679e-06 -2.5745905e-06 -0.0065496061 0 16815400 -0.0065496088 -0.0065496088 5.541252e-07 1.2907752e-06 2.8910398e-06 -2.5194394e-06 -0.0065496088 0 16815500 -0.0065496115 -0.0065496115 5.4348894e-07 1.2645714e-06 2.8319751e-06 -2.4660796e-06 -0.0065496115 0 16815600 -0.006549614 -0.006549614 5.3309623e-07 1.239112e-06 2.774614e-06 -2.4144373e-06 -0.006549614 0 16815700 -0.0065496166 -0.0065496166 5.229432e-07 1.2143727e-06 2.7188989e-06 -2.3644421e-06 -0.0065496166 0 16815800 -0.006549619 -0.006549619 5.1302583e-07 1.19033e-06 2.6647745e-06 -2.3160271e-06 -0.006549619 0 16815900 -0.0065496215 -0.0065496215 5.0333999e-07 1.1669611e-06 2.6121874e-06 -2.2691286e-06 -0.0065496215 0 16816000 -0.0065496239 -0.0065496239 4.9388147e-07 1.1442441e-06 2.5610862e-06 -2.223686e-06 -0.0065496239 0 16816100 -0.0065496262 -0.0065496262 4.8464596e-07 1.122158e-06 2.5114215e-06 -2.1796416e-06 -0.0065496262 0 16816200 -0.0065496285 -0.0065496285 4.7562912e-07 1.1006822e-06 2.4631454e-06 -2.1369403e-06 -0.0065496285 0 16816300 -0.0065496308 -0.0065496308 4.6682653e-07 1.0797971e-06 2.4162122e-06 -2.0955297e-06 -0.0065496308 0 16816400 -0.006549633 -0.006549633 4.5823379e-07 1.0594837e-06 2.3705775e-06 -2.0553598e-06 -0.006549633 0 16816500 -0.0065496352 -0.0065496352 4.4984645e-07 1.0397236e-06 2.3261987e-06 -2.0163829e-06 -0.0065496352 0 16816600 -0.0065496373 -0.0065496373 4.416601e-07 1.0204992e-06 2.2830347e-06 -1.9785535e-06 -0.0065496373 0 16816700 -0.0065496394 -0.0065496394 4.3367028e-07 1.0017933e-06 2.2410458e-06 -1.9418282e-06 -0.0065496394 0 16816800 -0.0065496415 -0.0065496415 4.2587262e-07 9.8358938e-07 2.200194e-06 -1.9061655e-06 -0.0065496415 0 16816900 -0.0065496435 -0.0065496435 4.1826271e-07 9.6587158e-07 2.1604424e-06 -1.8715258e-06 -0.0065496435 0 16817000 -0.0065496455 -0.0065496455 4.1083624e-07 9.486245e-07 2.1217554e-06 -1.8378712e-06 -0.0065496455 0 16817100 -0.0065496475 -0.0065496475 4.0358891e-07 9.3183328e-07 2.084099e-06 -1.8051655e-06 -0.0065496475 0 16817200 -0.0065496495 -0.0065496495 3.9651645e-07 9.1548358e-07 2.04744e-06 -1.7733742e-06 -0.0065496495 0 16817300 -0.0065496514 -0.0065496514 3.8961467e-07 8.9956154e-07 2.0117466e-06 -1.7424642e-06 -0.0065496514 0 16817400 -0.0065496532 -0.0065496532 3.8287944e-07 8.8405381e-07 1.9769882e-06 -1.7124037e-06 -0.0065496532 0 16817500 -0.0065496551 -0.0065496551 3.7630667e-07 8.6894745e-07 1.9431352e-06 -1.6831626e-06 -0.0065496551 0 16817600 -0.0065496569 -0.0065496569 3.6989237e-07 8.5423e-07 1.9101589e-06 -1.6547118e-06 -0.0065496569 0 16817700 -0.0065496587 -0.0065496587 3.6363258e-07 8.3988943e-07 1.8780319e-06 -1.6270236e-06 -0.0065496587 0 16817800 -0.0065496605 -0.0065496605 3.575234e-07 8.2591407e-07 1.8467274e-06 -1.6000713e-06 -0.0065496605 0 16817900 -0.0065496622 -0.0065496622 3.5156107e-07 8.122927e-07 1.8162199e-06 -1.5738294e-06 -0.0065496622 0 16818000 -0.006549664 -0.006549664 3.4574182e-07 7.9901445e-07 1.7864846e-06 -1.5482736e-06 -0.006549664 0 16818100 -0.0065496656 -0.0065496656 3.40062e-07 7.8606884e-07 1.7574976e-06 -1.5233804e-06 -0.0065496656 0 16818200 -0.0065496673 -0.0065496673 3.3451805e-07 7.7344573e-07 1.7292357e-06 -1.4991273e-06 -0.0065496673 0 16818300 -0.006549669 -0.006549669 3.2910644e-07 7.6113532e-07 1.7016768e-06 -1.4754928e-06 -0.006549669 0 16818400 -0.0065496706 -0.0065496706 3.2382373e-07 7.4912814e-07 1.6747992e-06 -1.4524562e-06 -0.0065496706 0 16818500 -0.0065496722 -0.0065496722 3.1866659e-07 7.3741506e-07 1.6485822e-06 -1.4299975e-06 -0.0065496722 0 16818600 -0.0065496738 -0.0065496738 3.1363171e-07 7.2598723e-07 1.6230058e-06 -1.4080979e-06 -0.0065496738 0 16818700 -0.0065496753 -0.0065496753 3.0871591e-07 7.1483611e-07 1.5980506e-06 -1.386739e-06 -0.0065496753 0 16818800 -0.0065496769 -0.0065496769 3.0391604e-07 7.0395343e-07 1.5736978e-06 -1.3659031e-06 -0.0065496769 0 16818900 -0.0065496784 -0.0065496784 2.9922906e-07 6.9333122e-07 1.5499294e-06 -1.3455734e-06 -0.0065496784 0 16819000 -0.0065496799 -0.0065496799 2.9465198e-07 6.8296175e-07 1.5267279e-06 -1.3257337e-06 -0.0065496799 0 16819100 -0.0065496814 -0.0065496814 2.901819e-07 6.7283757e-07 1.5040764e-06 -1.3063682e-06 -0.0065496814 0 16819200 -0.0065496829 -0.0065496829 2.8581596e-07 6.6295145e-07 1.4819586e-06 -1.2874621e-06 -0.0065496829 0 16819300 -0.0065496843 -0.0065496843 2.8155142e-07 6.5329642e-07 1.4603587e-06 -1.2690009e-06 -0.0065496843 0 16819400 -0.0065496857 -0.0065496857 2.7738557e-07 6.4386575e-07 1.4392616e-06 -1.2509706e-06 -0.0065496857 0 16819500 -0.0065496871 -0.0065496871 2.7331579e-07 6.3465288e-07 1.4186524e-06 -1.2333579e-06 -0.0065496871 0 16819600 -0.0065496885 -0.0065496885 2.6933952e-07 6.2565151e-07 1.3985169e-06 -1.2161499e-06 -0.0065496885 0 16819700 -0.0065496899 -0.0065496899 2.6545426e-07 6.1685554e-07 1.3788415e-06 -1.1993342e-06 -0.0065496899 0 16819800 -0.0065496913 -0.0065496913 2.616576e-07 6.0825907e-07 1.3596127e-06 -1.182899e-06 -0.0065496913 0 16819900 -0.0065496926 -0.0065496926 2.5794715e-07 5.9985636e-07 1.3408177e-06 -1.1668326e-06 -0.0065496926 0 16820000 -0.0065496939 -0.0065496939 2.5432065e-07 5.9164192e-07 1.322444e-06 -1.151124e-06 -0.0065496939 0 16820012 -0.0065496941 -0.0065496941 2.53891e-07 5.9066857e-07 1.3202669e-06 -1.1492625e-06 -0.0065496941 0 Loop time of 43.7691 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654921566534 -0.0065496940709 -0.00654969408407 Force two-norm initial, final = 5.70338e-05 3.62895e-06 Force max component initial, final = 5.49169e-05 9.14078e-07 Final line search alpha, max atom move = 1 9.14078e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.808 | 39.808 | 39.808 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89377 | 0.89377 | 0.89377 | 0.0 | 2.04 Output | 0.0034564 | 0.0034564 | 0.0034564 | 0.0 | 0.01 Modify | 0.071992 | 0.071992 | 0.071992 | 0.0 | 0.16 Other | | 2.992 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16820012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16820012 -0.0065515055 -0.0065515055 -0.0025169564 -0.00043729504 0.0011364814 -0.0082500554 -0.0065515055 0 16820100 -0.0065515101 -0.0065515101 -9.3034451e-07 -2.0160781e-06 4.9110976e-06 -5.6860531e-06 -0.0065515101 0 16820200 -0.006551512 -0.006551512 -8.7784856e-07 -1.1122731e-06 -2.1835128e-06 6.6224021e-07 -0.006551512 0 16820300 -0.0065515137 -0.0065515137 -8.4354232e-07 -1.0627167e-06 -2.1169372e-06 6.49027e-07 -0.0065515137 0 16820400 -0.0065515154 -0.0065515154 -8.106871e-07 -1.0240088e-06 -2.0408759e-06 6.328234e-07 -0.0065515154 0 16820500 -0.0065515171 -0.0065515171 -7.7921292e-07 -9.866653e-07 -1.9673144e-06 6.1634098e-07 -0.0065515171 0 16820600 -0.0065515186 -0.0065515186 -7.4905311e-07 -9.5060843e-07 -1.896197e-06 5.996461e-07 -0.0065515186 0 16820700 -0.0065515201 -0.0065515201 -7.2014464e-07 -9.1579139e-07 -1.8274409e-06 5.8279834e-07 -0.0065515201 0 16820800 -0.0065515215 -0.0065515215 -6.9242794e-07 -8.8216928e-07 -1.7609662e-06 5.658517e-07 -0.0065515215 0 16820900 -0.0065515228 -0.0065515228 -6.6584667e-07 -8.4969898e-07 -1.696696e-06 5.4885501e-07 -0.0065515228 0 16821000 -0.0065515241 -0.0065515241 -6.4034752e-07 -8.1833905e-07 -1.6345559e-06 5.318524e-07 -0.0065515241 0 16821100 -0.0065515254 -0.0065515254 -6.1588005e-07 -7.8804965e-07 -1.5744741e-06 5.1488359e-07 -0.0065515254 0 16821200 -0.0065515266 -0.0065515266 -5.9239651e-07 -7.5879251e-07 -1.5163813e-06 4.9798429e-07 -0.0065515266 0 16821300 -0.0065515277 -0.0065515277 -5.6985166e-07 -7.3053082e-07 -1.4602107e-06 4.8118651e-07 -0.0065515277 0 16821400 -0.0065515288 -0.0065515288 -5.4820264e-07 -7.032292e-07 -1.4058975e-06 4.6451881e-07 -0.0065515288 0 16821500 -0.0065515298 -0.0065515298 -5.2740885e-07 -6.7685362e-07 -1.3533796e-06 4.4800671e-07 -0.0065515298 0 16821600 -0.0065515309 -0.0065515309 -5.0743177e-07 -6.5137132e-07 -1.3025968e-06 4.3167276e-07 -0.0065515309 0 16821700 -0.0065515318 -0.0065515318 -4.882349e-07 -6.2675084e-07 -1.2534908e-06 4.1553689e-07 -0.0065515318 0 16821800 -0.0065515328 -0.0065515328 -4.6978357e-07 -6.0296184e-07 -1.2060055e-06 3.9961665e-07 -0.0065515328 0 16821900 -0.0065515337 -0.0065515337 -4.5204491e-07 -5.7997518e-07 -1.1600869e-06 3.8392732e-07 -0.0065515337 0 16822000 -0.0065515346 -0.0065515346 -4.3498766e-07 -5.5776277e-07 -1.1156824e-06 3.684822e-07 -0.0065515346 0 16822100 -0.0065515354 -0.0065515354 -4.1858222e-07 -5.3629761e-07 -1.0727417e-06 3.5329264e-07 -0.0065515354 0 16822200 -0.0065515362 -0.0065515362 -4.0280035e-07 -5.1555365e-07 -1.0312158e-06 3.3836838e-07 -0.0065515362 0 16822300 -0.006551537 -0.006551537 -3.8761531e-07 -4.9550586e-07 -9.9105763e-07 3.2371757e-07 -0.006551537 0 16822400 -0.0065515378 -0.0065515378 -3.7300161e-07 -4.761301e-07 -9.5222164e-07 3.0934692e-07 -0.0065515378 0 16822500 -0.0065515386 -0.0065515386 -3.5893502e-07 -4.574031e-07 -9.1466384e-07 2.9526188e-07 -0.0065515386 0 16822600 -0.0065515393 -0.0065515393 -3.4539252e-07 -4.3930251e-07 -8.7834175e-07 2.8146671e-07 -0.0065515393 0 16822700 -0.00655154 -0.00655154 -3.3235215e-07 -4.2180674e-07 -8.4321432e-07 2.679646e-07 -0.00655154 0 16822800 -0.0065515407 -0.0065515407 -3.1979304e-07 -4.04895e-07 -8.0924191e-07 2.5475778e-07 -0.0065515407 0 16822900 -0.0065515414 -0.0065515414 -3.076953e-07 -3.8854727e-07 -7.7638621e-07 2.4184758e-07 -0.0065515414 0 16823000 -0.006551542 -0.006551542 -2.9603995e-07 -3.7274422e-07 -7.4461022e-07 2.2923459e-07 -0.006551542 0 16823100 -0.0065515426 -0.0065515426 -2.8480895e-07 -3.5746726e-07 -7.138782e-07 2.1691862e-07 -0.0065515426 0 16823200 -0.0065515433 -0.0065515433 -2.7398506e-07 -3.4269844e-07 -6.8415561e-07 2.0489887e-07 -0.0065515433 0 16823300 -0.0065515439 -0.0065515439 -2.6355186e-07 -3.2842047e-07 -6.5540907e-07 1.9317396e-07 -0.0065515439 0 16823400 -0.0065515445 -0.0065515445 -2.5349369e-07 -3.1461666e-07 -6.2760637e-07 1.8174197e-07 -0.0065515445 0 16823500 -0.006551545 -0.006551545 -2.4379557e-07 -3.0127093e-07 -6.0071633e-07 1.7060054e-07 -0.006551545 0 16823600 -0.0065515456 -0.0065515456 -2.3444326e-07 -2.8836779e-07 -5.7470887e-07 1.5974689e-07 -0.0065515456 0 16823700 -0.0065515462 -0.0065515462 -2.2542309e-07 -2.7589227e-07 -5.495549e-07 1.4917789e-07 -0.0065515462 0 16823800 -0.0065515467 -0.0065515467 -2.1672205e-07 -2.6382991e-07 -5.2522631e-07 1.3889008e-07 -0.0065515467 0 16823900 -0.0065515472 -0.0065515472 -2.0832769e-07 -2.5216684e-07 -5.0169595e-07 1.2887971e-07 -0.0065515472 0 16824000 -0.0065515477 -0.0065515477 -2.0022813e-07 -2.408896e-07 -4.7893757e-07 1.1914277e-07 -0.0065515477 0 16824100 -0.0065515483 -0.0065515483 -1.9241198e-07 -2.2998524e-07 -4.5692581e-07 1.096751e-07 -0.0065515483 0 16824200 -0.0065515488 -0.0065515488 -1.8486838e-07 -2.1944125e-07 -4.3563618e-07 1.0047228e-07 -0.0065515488 0 16824300 -0.0065515492 -0.0065515492 -1.7758692e-07 -2.0924558e-07 -4.1504496e-07 9.152979e-08 -0.0065515492 0 16824400 -0.0065515497 -0.0065515497 -1.7055763e-07 -1.9938658e-07 -3.9512928e-07 8.2842966e-08 -0.0065515497 0 16824500 -0.0065515502 -0.0065515502 -1.63771e-07 -1.8985303e-07 -3.7586701e-07 7.440703e-08 -0.0065515502 0 16824600 -0.0065515507 -0.0065515507 -1.5721789e-07 -1.8063405e-07 -3.5723676e-07 6.6217136e-08 -0.0065515507 0 16824700 -0.0065515511 -0.0065515511 -1.5088957e-07 -1.717192e-07 -3.3921787e-07 5.8268355e-08 -0.0065515511 0 16824800 -0.0065515516 -0.0065515516 -1.4477765e-07 -1.6309835e-07 -3.2179035e-07 5.055574e-08 -0.0065515516 0 16824900 -0.006551552 -0.006551552 -1.3887414e-07 -1.5476176e-07 -3.0493491e-07 4.3074258e-08 -0.006551552 0 16825000 -0.0065515525 -0.0065515525 -1.3317132e-07 -1.4670001e-07 -2.8863287e-07 3.5818917e-08 -0.0065515525 0 16825100 -0.0065515529 -0.0065515529 -1.2766183e-07 -1.3890399e-07 -2.7286619e-07 2.8784691e-08 -0.0065515529 0 16825200 -0.0065515533 -0.0065515533 -1.2233861e-07 -1.3136494e-07 -2.5761743e-07 2.1966545e-08 -0.0065515533 0 16825300 -0.0065515538 -0.0065515538 -1.1719486e-07 -1.2407435e-07 -2.4286974e-07 1.5359509e-08 -0.0065515538 0 16825400 -0.0065515542 -0.0065515542 -1.1222409e-07 -1.1702405e-07 -2.286068e-07 8.9585866e-09 -0.0065515542 0 16825500 -0.0065515546 -0.0065515546 -1.0742006e-07 -1.1020613e-07 -2.1481289e-07 2.7588466e-09 -0.0065515546 0 16825600 -0.006551555 -0.006551555 -1.0277676e-07 -1.0361293e-07 -2.0147275e-07 -3.2445943e-09 -0.006551555 0 16825700 -0.0065515554 -0.0065515554 -9.8288443e-08 -9.7237096e-08 -1.8857165e-07 -9.0565811e-09 -0.0065515554 0 16825800 -0.0065515558 -0.0065515558 -9.3949591e-08 -9.1071486e-08 -1.7609537e-07 -1.4681919e-08 -0.0065515558 0 16825900 -0.0065515562 -0.0065515562 -8.9754895e-08 -8.5109211e-08 -1.6403014e-07 -2.0125339e-08 -0.0065515562 0 16826000 -0.0065515566 -0.0065515566 -8.5699253e-08 -7.9343625e-08 -1.5236265e-07 -2.5391483e-08 -0.0065515566 0 16826100 -0.0065515569 -0.0065515569 -8.1777771e-08 -7.3768299e-08 -1.4108003e-07 -3.0484983e-08 -0.0065515569 0 16826200 -0.0065515573 -0.0065515573 -7.7985727e-08 -6.8377014e-08 -1.3016983e-07 -3.541034e-08 -0.0065515573 0 16826300 -0.0065515577 -0.0065515577 -7.4318611e-08 -6.316379e-08 -1.1962004e-07 -4.0172008e-08 -0.0065515577 0 16826400 -0.0065515581 -0.0065515581 -7.0772066e-08 -5.8122809e-08 -1.0941901e-07 -4.4774373e-08 -0.0065515581 0 16826500 -0.0065515584 -0.0065515584 -6.7341899e-08 -5.3248481e-08 -9.9555503e-08 -4.9221715e-08 -0.0065515584 0 16826600 -0.0065515588 -0.0065515588 -6.4024093e-08 -4.8535386e-08 -9.0018632e-08 -5.351826e-08 -0.0065515588 0 16826700 -0.0065515592 -0.0065515592 -6.0814773e-08 -4.3978304e-08 -8.0797882e-08 -5.7668134e-08 -0.0065515592 0 16826800 -0.0065515595 -0.0065515595 -5.7710203e-08 -3.9572154e-08 -7.188308e-08 -6.1675374e-08 -0.0065515595 0 16826900 -0.0065515599 -0.0065515599 -5.4706815e-08 -3.5312077e-08 -6.3264397e-08 -6.5543972e-08 -0.0065515599 0 16827000 -0.0065515602 -0.0065515602 -5.1801144e-08 -3.1193333e-08 -5.4932311e-08 -6.9277789e-08 -0.0065515602 0 16827100 -0.0065515606 -0.0065515606 -4.8989856e-08 -2.7211349e-08 -4.6877599e-08 -7.2880621e-08 -0.0065515606 0 16827200 -0.0065515609 -0.0065515609 -4.6269773e-08 -2.3361728e-08 -3.9091397e-08 -7.6356194e-08 -0.0065515609 0 16827300 -0.0065515612 -0.0065515612 -4.3637799e-08 -1.9640187e-08 -3.1565089e-08 -7.9708121e-08 -0.0065515612 0 16827400 -0.0065515616 -0.0065515616 -4.1090969e-08 -1.604262e-08 -2.4290348e-08 -8.2939939e-08 -0.0065515616 0 16827500 -0.0065515619 -0.0065515619 -3.8626415e-08 -1.2565021e-08 -1.7259105e-08 -8.6055119e-08 -0.0065515619 0 16827600 -0.0065515622 -0.0065515622 -3.6241404e-08 -9.2035531e-09 -1.0463603e-08 -8.9057057e-08 -0.0065515622 0 16827700 -0.0065515626 -0.0065515626 -3.3933248e-08 -5.9544648e-09 -3.896274e-09 -9.1949004e-08 -0.0065515626 0 16827800 -0.0065515629 -0.0065515629 -3.1699413e-08 -2.8141711e-09 2.4501356e-09 -9.4734203e-08 -0.0065515629 0 16827900 -0.0065515632 -0.0065515632 -2.953742e-08 2.2082394e-10 8.5827041e-09 -9.7415788e-08 -0.0065515632 0 16828000 -0.0065515635 -0.0065515635 -2.744489e-08 3.1538893e-09 1.450824e-08 -9.9996799e-08 -0.0065515635 0 16828100 -0.0065515638 -0.0065515638 -2.5419544e-08 5.9882698e-09 2.0233324e-08 -1.0248023e-07 -0.0065515638 0 16828200 -0.0065515642 -0.0065515642 -2.3459148e-08 8.7271482e-09 2.576437e-08 -1.0486896e-07 -0.0065515642 0 16828300 -0.0065515645 -0.0065515645 -2.1561583e-08 1.1373555e-08 3.110753e-08 -1.0716583e-07 -0.0065515645 0 16828400 -0.0065515648 -0.0065515648 -1.9724786e-08 1.3930439e-08 3.6268787e-08 -1.0937358e-07 -0.0065515648 0 16828500 -0.0065515651 -0.0065515651 -1.7946781e-08 1.6400635e-08 4.1253907e-08 -1.1149489e-07 -0.0065515651 0 16828600 -0.0065515654 -0.0065515654 -1.6225651e-08 1.8786921e-08 4.6068494e-08 -1.1353237e-07 -0.0065515654 0 16828700 -0.0065515657 -0.0065515657 -1.4559539e-08 2.1091961e-08 5.0717963e-08 -1.1548854e-07 -0.0065515657 0 16828800 -0.006551566 -0.006551566 -1.2946658e-08 2.3318347e-08 5.5207553e-08 -1.1736587e-07 -0.006551566 0 16828900 -0.0065515663 -0.0065515663 -1.1385304e-08 2.5468561e-08 5.9542307e-08 -1.1916678e-07 -0.0065515663 0 16829000 -0.0065515666 -0.0065515666 -9.8737998e-09 2.7545014e-08 6.3727146e-08 -1.2089356e-07 -0.0065515666 0 16829100 -0.0065515669 -0.0065515669 -8.4105441e-09 2.955007e-08 6.776681e-08 -1.2254851e-07 -0.0065515669 0 16829200 -0.0065515672 -0.0065515672 -6.993995e-09 3.148596e-08 7.1665883e-08 -1.2413383e-07 -0.0065515672 0 16829300 -0.0065515675 -0.0065515675 -5.62266e-09 3.3354862e-08 7.5428808e-08 -1.2565165e-07 -0.0065515675 0 16829400 -0.0065515678 -0.0065515678 -4.2950735e-09 3.5158934e-08 7.9059903e-08 -1.2710406e-07 -0.0065515678 0 16829500 -0.006551568 -0.006551568 -3.0098608e-09 3.6900193e-08 8.2563298e-08 -1.2849307e-07 -0.006551568 0 16829600 -0.0065515683 -0.0065515683 -1.7656654e-09 3.8580634e-08 8.5943036e-08 -1.2982067e-07 -0.0065515683 0 16829700 -0.0065515686 -0.0065515686 -5.6118467e-10 4.0202163e-08 8.9203026e-08 -1.3108874e-07 -0.0065515686 0 16829800 -0.0065515689 -0.0065515689 6.0483248e-10 4.1766641e-08 9.234701e-08 -1.3229915e-07 -0.0065515689 0 16829900 -0.0065515692 -0.0065515692 1.7336062e-09 4.3275863e-08 9.5378671e-08 -1.3345372e-07 -0.0065515692 0 16830000 -0.0065515695 -0.0065515695 2.8263144e-09 4.4731567e-08 9.8301528e-08 -1.3455415e-07 -0.0065515695 0 16830012 -0.0065515695 -0.0065515695 2.9550746e-09 4.4902733e-08 9.8645123e-08 -1.3468263e-07 -0.0065515695 0 Loop time of 43.8315 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655150546219 -0.00655156948338 -0.00655156948614 Force two-norm initial, final = 2.25021e-05 1.66059e-06 Force max component initial, final = 2.18131e-05 3.87837e-07 Final line search alpha, max atom move = 1 3.87837e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.313 | 39.313 | 39.313 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98366 | 0.98366 | 0.98366 | 0.0 | 2.24 Output | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 0.01 Modify | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.21 Other | | 3.439 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16830012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16830012 -0.0065473212 -0.0065473212 0.0058498278 -0.0029245831 0.0012415306 0.019232536 -0.0065473212 0 16830100 -0.006547347 -0.006547347 1.5089737e-06 -1.3397962e-05 1.2697962e-05 5.2269208e-06 -0.006547347 0 16830200 -0.0065473579 -0.0065473579 1.4249133e-06 5.6375336e-06 7.6609312e-06 -9.023725e-06 -0.0065473579 0 16830300 -0.0065473681 -0.0065473681 1.4146619e-06 5.5077398e-06 7.4044614e-06 -8.6682156e-06 -0.0065473681 0 16830400 -0.0065473778 -0.0065473778 1.4027379e-06 5.3474607e-06 7.185665e-06 -8.324912e-06 -0.0065473778 0 16830500 -0.0065473871 -0.0065473871 1.389307e-06 5.1925293e-06 6.9745873e-06 -7.9991955e-06 -0.0065473871 0 16830600 -0.0065473958 -0.0065473958 1.3745557e-06 5.0428402e-06 6.7708489e-06 -7.6900221e-06 -0.0065473958 0 16830700 -0.0065474041 -0.0065474041 1.3586537e-06 4.8982039e-06 6.5741704e-06 -7.3964132e-06 -0.0065474041 0 16830800 -0.0065474119 -0.0065474119 1.3417558e-06 4.7584379e-06 6.3842839e-06 -7.1174546e-06 -0.0065474119 0 16830900 -0.0065474194 -0.0065474194 1.3240026e-06 4.6233667e-06 6.2009327e-06 -6.8522915e-06 -0.0065474194 0 16831000 -0.0065474265 -0.0065474265 1.3055222e-06 4.4928211e-06 6.0238704e-06 -6.6001247e-06 -0.0065474265 0 16831100 -0.0065474332 -0.0065474332 1.2864308e-06 4.3666384e-06 5.8528606e-06 -6.3602068e-06 -0.0065474332 0 16831200 -0.0065474397 -0.0065474397 1.2668336e-06 4.244662e-06 5.6876768e-06 -6.131838e-06 -0.0065474397 0 16831300 -0.0065474458 -0.0065474458 1.2468262e-06 4.1267409e-06 5.5281012e-06 -5.9143635e-06 -0.0065474458 0 16831400 -0.0065474517 -0.0065474517 1.2264951e-06 4.0127301e-06 5.373925e-06 -5.7071698e-06 -0.0065474517 0 16831500 -0.0065474573 -0.0065474573 1.2059184e-06 3.9024898e-06 5.2249478e-06 -5.5096824e-06 -0.0065474573 0 16831600 -0.0065474626 -0.0065474626 1.1851666e-06 3.7958854e-06 5.0809771e-06 -5.3213627e-06 -0.0065474626 0 16831700 -0.0065474677 -0.0065474677 1.1643032e-06 3.6927872e-06 4.9418281e-06 -5.1417057e-06 -0.0065474677 0 16831800 -0.0065474726 -0.0065474726 1.1433854e-06 3.5930707e-06 4.8073232e-06 -4.9702377e-06 -0.0065474726 0 16831900 -0.0065474773 -0.0065474773 1.1224644e-06 3.4966156e-06 4.6772921e-06 -4.8065145e-06 -0.0065474773 0 16832000 -0.0065474818 -0.0065474818 1.1015862e-06 3.4033064e-06 4.5515709e-06 -4.6501187e-06 -0.0065474818 0 16832100 -0.0065474861 -0.0065474861 1.0807917e-06 3.3130316e-06 4.4300024e-06 -4.5006588e-06 -0.0065474861 0 16832200 -0.0065474902 -0.0065474902 1.0601176e-06 3.2256839e-06 4.3124354e-06 -4.3577666e-06 -0.0065474902 0 16832300 -0.0065474941 -0.0065474941 1.0395962e-06 3.1411602e-06 4.1987246e-06 -4.2210964e-06 -0.0065474941 0 16832400 -0.0065474979 -0.0065474979 1.0192562e-06 3.059361e-06 4.0887305e-06 -4.0903229e-06 -0.0065474979 0 16832500 -0.0065475016 -0.0065475016 9.9912292e-07 2.9801904e-06 3.9823189e-06 -3.9651405e-06 -0.0065475016 0 16832600 -0.0065475051 -0.0065475051 9.7921853e-07 2.9035562e-06 3.8793607e-06 -3.8452613e-06 -0.0065475051 0 16832700 -0.0065475085 -0.0065475085 9.5956233e-07 2.8293695e-06 3.7797321e-06 -3.7304146e-06 -0.0065475085 0 16832800 -0.0065475118 -0.0065475118 9.4017106e-07 2.7575448e-06 3.6833137e-06 -3.6203454e-06 -0.0065475118 0 16832900 -0.006547515 -0.006547515 9.2105909e-07 2.6879997e-06 3.5899909e-06 -3.5148133e-06 -0.006547515 0 16833000 -0.006547518 -0.006547518 9.0223866e-07 2.6206546e-06 3.4996535e-06 -3.4135922e-06 -0.006547518 0 16833100 -0.006547521 -0.006547521 8.8372004e-07 2.5554332e-06 3.4121955e-06 -3.3164685e-06 -0.006547521 0 16833200 -0.0065475238 -0.0065475238 8.6551179e-07 2.4922616e-06 3.3275148e-06 -3.223241e-06 -0.0065475238 0 16833300 -0.0065475266 -0.0065475266 8.4762081e-07 2.431069e-06 3.2455133e-06 -3.1337198e-06 -0.0065475266 0 16833400 -0.0065475293 -0.0065475293 8.3005259e-07 2.3717869e-06 3.1660966e-06 -3.0477257e-06 -0.0065475293 0 16833500 -0.0065475319 -0.0065475319 8.1281129e-07 2.3143493e-06 3.0891739e-06 -2.9650893e-06 -0.0065475319 0 16833600 -0.0065475344 -0.0065475344 7.9589988e-07 2.2586929e-06 3.0146577e-06 -2.8856509e-06 -0.0065475344 0 16833700 -0.0065475368 -0.0065475368 7.7932031e-07 2.2047563e-06 2.942464e-06 -2.8092595e-06 -0.0065475368 0 16833800 -0.0065475392 -0.0065475392 7.6307351e-07 2.1524807e-06 2.8725119e-06 -2.7357721e-06 -0.0065475392 0 16833900 -0.0065475415 -0.0065475415 7.471596e-07 2.1018093e-06 2.8047233e-06 -2.6650537e-06 -0.0065475415 0 16834000 -0.0065475437 -0.0065475437 7.3157793e-07 2.0526871e-06 2.7390232e-06 -2.5969766e-06 -0.0065475437 0 16834100 -0.0065475459 -0.0065475459 7.163271e-07 2.0050616e-06 2.6753396e-06 -2.5314198e-06 -0.0065475459 0 16834200 -0.006547548 -0.006547548 7.0140519e-07 1.9588817e-06 2.6136027e-06 -2.4682689e-06 -0.006547548 0 16834300 -0.0065475501 -0.0065475501 6.8680965e-07 1.9140986e-06 2.5537458e-06 -2.4074154e-06 -0.0065475501 0 16834400 -0.0065475521 -0.0065475521 6.7253752e-07 1.8706648e-06 2.4957042e-06 -2.3487564e-06 -0.0065475521 0 16834500 -0.0065475541 -0.0065475541 6.5858537e-07 1.8285349e-06 2.4394159e-06 -2.2921947e-06 -0.0065475541 0 16834600 -0.006547556 -0.006547556 6.4494942e-07 1.7876649e-06 2.3848212e-06 -2.2376379e-06 -0.006547556 0 16834700 -0.0065475578 -0.0065475578 6.3162556e-07 1.7480126e-06 2.3318623e-06 -2.1849982e-06 -0.0065475578 0 16834800 -0.0065475597 -0.0065475597 6.186094e-07 1.7095369e-06 2.2804839e-06 -2.1341926e-06 -0.0065475597 0 16834900 -0.0065475614 -0.0065475614 6.0589632e-07 1.6721987e-06 2.2306324e-06 -2.0851422e-06 -0.0065475614 0 16835000 -0.0065475632 -0.0065475632 5.9348147e-07 1.6359599e-06 2.1822563e-06 -2.0377718e-06 -0.0065475632 0 16835100 -0.0065475649 -0.0065475649 5.8135988e-07 1.600784e-06 2.1353061e-06 -1.9920104e-06 -0.0065475649 0 16835200 -0.0065475665 -0.0065475665 5.6952638e-07 1.5666356e-06 2.0897338e-06 -1.9477902e-06 -0.0065475665 0 16835300 -0.0065475682 -0.0065475682 5.5797571e-07 1.5334807e-06 2.0454933e-06 -1.9050469e-06 -0.0065475682 0 16835400 -0.0065475698 -0.0065475698 5.4670253e-07 1.5012865e-06 2.0025403e-06 -1.8637192e-06 -0.0065475698 0 16835500 -0.0065475713 -0.0065475713 5.3570142e-07 1.4700213e-06 1.9608319e-06 -1.8237489e-06 -0.0065475713 0 16835600 -0.0065475729 -0.0065475729 5.2496692e-07 1.4396545e-06 1.9203268e-06 -1.7850806e-06 -0.0065475729 0 16835700 -0.0065475744 -0.0065475744 5.1449351e-07 1.4101568e-06 1.8809853e-06 -1.7476615e-06 -0.0065475744 0 16835800 -0.0065475759 -0.0065475759 5.042757e-07 1.3814995e-06 1.8427689e-06 -1.7114413e-06 -0.0065475759 0 16835900 -0.0065475773 -0.0065475773 4.9430797e-07 1.3536555e-06 1.8056406e-06 -1.6763721e-06 -0.0065475773 0 16836000 -0.0065475787 -0.0065475787 4.8458483e-07 1.326598e-06 1.7695648e-06 -1.6424083e-06 -0.0065475787 0 16836100 -0.0065475801 -0.0065475801 4.7510079e-07 1.3003018e-06 1.734507e-06 -1.6095064e-06 -0.0065475801 0 16836200 -0.0065475815 -0.0065475815 4.6585042e-07 1.2747419e-06 1.7004341e-06 -1.5776248e-06 -0.0065475815 0 16836300 -0.0065475829 -0.0065475829 4.5682832e-07 1.2498949e-06 1.667314e-06 -1.5467239e-06 -0.0065475829 0 16836400 -0.0065475842 -0.0065475842 4.4802916e-07 1.2257375e-06 1.6351159e-06 -1.5167659e-06 -0.0065475842 0 16836500 -0.0065475855 -0.0065475855 4.3944762e-07 1.2022478e-06 1.6038099e-06 -1.4877148e-06 -0.0065475855 0 16836600 -0.0065475868 -0.0065475868 4.3107851e-07 1.1794043e-06 1.5733673e-06 -1.4595361e-06 -0.0065475868 0 16836700 -0.006547588 -0.006547588 4.2291668e-07 1.1571865e-06 1.5437604e-06 -1.4321968e-06 -0.006547588 0 16836800 -0.0065475893 -0.0065475893 4.1495704e-07 1.1355743e-06 1.5149624e-06 -1.4056655e-06 -0.0065475893 0 16836900 -0.0065475905 -0.0065475905 4.0719459e-07 1.1145485e-06 1.4869474e-06 -1.3799122e-06 -0.0065475905 0 16837000 -0.0065475917 -0.0065475917 3.9962444e-07 1.0940906e-06 1.4596907e-06 -1.3549079e-06 -0.0065475917 0 16837100 -0.0065475929 -0.0065475929 3.9224174e-07 1.0741826e-06 1.433168e-06 -1.3306254e-06 -0.0065475929 0 16837200 -0.0065475941 -0.0065475941 3.8504176e-07 1.0548073e-06 1.4073561e-06 -1.3070381e-06 -0.0065475941 0 16837300 -0.0065475952 -0.0065475952 3.7801985e-07 1.0359479e-06 1.3822327e-06 -1.284121e-06 -0.0065475952 0 16837400 -0.0065475964 -0.0065475964 3.7117144e-07 1.0175882e-06 1.3577761e-06 -1.2618499e-06 -0.0065475964 0 16837500 -0.0065475975 -0.0065475975 3.6449207e-07 9.9971264e-07 1.3339653e-06 -1.2402018e-06 -0.0065475975 0 16837600 -0.0065475986 -0.0065475986 3.5797735e-07 9.8230619e-07 1.3107803e-06 -1.2191544e-06 -0.0065475986 0 16837700 -0.0065475997 -0.0065475997 3.5162302e-07 9.6535428e-07 1.2882014e-06 -1.1986866e-06 -0.0065475997 0 16837800 -0.0065476008 -0.0065476008 3.4542488e-07 9.4884284e-07 1.2662099e-06 -1.1787781e-06 -0.0065476008 0 16837900 -0.0065476018 -0.0065476018 3.3937885e-07 9.327583e-07 1.2447877e-06 -1.1594094e-06 -0.0065476018 0 16838000 -0.0065476029 -0.0065476029 3.334809e-07 9.1708754e-07 1.223917e-06 -1.1405619e-06 -0.0065476029 0 16838100 -0.0065476039 -0.0065476039 3.2772714e-07 9.0181785e-07 1.203581e-06 -1.1222175e-06 -0.0065476039 0 16838200 -0.0065476049 -0.0065476049 3.2211375e-07 8.86937e-07 1.1837633e-06 -1.1043591e-06 -0.0065476049 0 16838300 -0.0065476059 -0.0065476059 3.1663699e-07 8.7243313e-07 1.1644481e-06 -1.0869702e-06 -0.0065476059 0 16838400 -0.0065476069 -0.0065476069 3.1129325e-07 8.5829483e-07 1.1456199e-06 -1.070035e-06 -0.0065476069 0 16838500 -0.0065476079 -0.0065476079 3.0607896e-07 8.4451099e-07 1.1272641e-06 -1.0535383e-06 -0.0065476079 0 16838600 -0.0065476089 -0.0065476089 3.0099068e-07 8.3107095e-07 1.1093664e-06 -1.0374653e-06 -0.0065476089 0 16838700 -0.0065476099 -0.0065476099 2.9602502e-07 8.1796435e-07 1.0919129e-06 -1.0218022e-06 -0.0065476099 0 16838800 -0.0065476108 -0.0065476108 2.9117871e-07 8.0518121e-07 1.0748903e-06 -1.0065354e-06 -0.0065476108 0 16838900 -0.0065476117 -0.0065476117 2.8644854e-07 7.9271186e-07 1.0582857e-06 -9.9165194e-07 -0.0065476117 0 16839000 -0.0065476127 -0.0065476127 2.8183138e-07 7.8054695e-07 1.0420866e-06 -9.7713937e-07 -0.0065476127 0 16839100 -0.0065476136 -0.0065476136 2.7732422e-07 7.6867745e-07 1.0262809e-06 -9.6298569e-07 -0.0065476136 0 16839200 -0.0065476145 -0.0065476145 2.7292409e-07 7.5709464e-07 1.010857e-06 -9.4917939e-07 -0.0065476145 0 16839300 -0.0065476154 -0.0065476154 2.686281e-07 7.4579004e-07 9.9580361e-07 -9.3570935e-07 -0.0065476154 0 16839400 -0.0065476163 -0.0065476163 2.6443345e-07 7.3475549e-07 9.811098e-07 -9.2256492e-07 -0.0065476163 0 16839500 -0.0065476172 -0.0065476172 2.6033743e-07 7.2398308e-07 9.6676503e-07 -9.0973582e-07 -0.0065476172 0 16839600 -0.0065476181 -0.0065476181 2.5633736e-07 7.1346515e-07 9.5275909e-07 -8.9721217e-07 -0.0065476181 0 16839700 -0.0065476189 -0.0065476189 2.5243069e-07 7.0319433e-07 9.3908213e-07 -8.849844e-07 -0.0065476189 0 16839800 -0.0065476198 -0.0065476198 2.4861486e-07 6.9316342e-07 9.2572456e-07 -8.7304341e-07 -0.0065476198 0 16839900 -0.0065476206 -0.0065476206 2.4488746e-07 6.8336553e-07 9.1267717e-07 -8.6138032e-07 -0.0065476206 0 16840000 -0.0065476215 -0.0065476215 2.4124612e-07 6.7379393e-07 8.9993103e-07 -8.499866e-07 -0.0065476215 0 16840012 -0.0065476216 -0.0065476216 2.4081483e-07 6.7266023e-07 8.9842132e-07 -8.4863707e-07 -0.0065476216 0 Loop time of 43.7434 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654732119016 -0.00654762154187 -0.00654762155019 Force two-norm initial, final = 5.26826e-05 2.88397e-06 Force max component initial, final = 5.08421e-05 6.81861e-07 Final line search alpha, max atom move = 1 6.81861e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.1 | 39.1 | 39.1 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.167 | 1.167 | 1.167 | 0.0 | 2.67 Output | 0.0034604 | 0.0034604 | 0.0034604 | 0.0 | 0.01 Modify | 0.051755 | 0.051755 | 0.051755 | 0.0 | 0.12 Other | | 3.421 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16840012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16840012 -0.0065442777 -0.0065442777 0.0046040866 -0.0032157116 0.00073837061 0.016289601 -0.0065442777 0 16840100 -0.0065443 -0.0065443 1.759525e-06 -9.4772042e-06 1.269131e-05 2.0644696e-06 -0.0065443 0 16840200 -0.0065443115 -0.0065443115 1.6779794e-06 7.5193048e-06 7.5070413e-06 -9.9924079e-06 -0.0065443115 0 16840300 -0.0065443225 -0.0065443225 1.6588454e-06 7.3296045e-06 7.2589383e-06 -9.6120065e-06 -0.0065443225 0 16840400 -0.0065443328 -0.0065443328 1.638412e-06 7.1148618e-06 7.0463652e-06 -9.2459911e-06 -0.0065443328 0 16840500 -0.0065443427 -0.0065443427 1.616838e-06 6.9076021e-06 6.8413471e-06 -8.8984351e-06 -0.0065443427 0 16840600 -0.0065443521 -0.0065443521 1.5942942e-06 6.707616e-06 6.6435133e-06 -8.5682468e-06 -0.0065443521 0 16840700 -0.006544361 -0.006544361 1.5709351e-06 6.5146229e-06 6.4525869e-06 -8.2544045e-06 -0.006544361 0 16840800 -0.0065443695 -0.0065443695 1.5469008e-06 6.3283535e-06 6.2683027e-06 -7.9559537e-06 -0.0065443695 0 16840900 -0.0065443777 -0.0065443777 1.5223179e-06 6.1485498e-06 6.0904062e-06 -7.6720024e-06 -0.0065443777 0 16841000 -0.0065443854 -0.0065443854 1.4973006e-06 5.9749645e-06 5.9186538e-06 -7.4017164e-06 -0.0065443854 0 16841100 -0.0065443928 -0.0065443928 1.4719522e-06 5.8073605e-06 5.7528118e-06 -7.1443156e-06 -0.0065443928 0 16841200 -0.0065443999 -0.0065443999 1.4463656e-06 5.6455106e-06 5.5926559e-06 -6.8990698e-06 -0.0065443999 0 16841300 -0.0065444067 -0.0065444067 1.4206241e-06 5.4891967e-06 5.4379711e-06 -6.6652956e-06 -0.0065444067 0 16841400 -0.0065444132 -0.0065444132 1.3948027e-06 5.3382096e-06 5.2885514e-06 -6.4423529e-06 -0.0065444132 0 16841500 -0.0065444195 -0.0065444195 1.3689686e-06 5.1923489e-06 5.1441986e-06 -6.2296418e-06 -0.0065444195 0 16841600 -0.0065444254 -0.0065444254 1.3431816e-06 5.051422e-06 5.0047231e-06 -6.0266003e-06 -0.0065444254 0 16841700 -0.0065444312 -0.0065444312 1.3174952e-06 4.9152443e-06 4.8699425e-06 -5.8327012e-06 -0.0065444312 0 16841800 -0.0065444367 -0.0065444367 1.2919569e-06 4.7836386e-06 4.739682e-06 -5.64745e-06 -0.0065444367 0 16841900 -0.006544442 -0.006544442 1.2666086e-06 4.6564346e-06 4.6137736e-06 -5.4703825e-06 -0.006544442 0 16842000 -0.0065444471 -0.0065444471 1.2414875e-06 4.5334693e-06 4.4920563e-06 -5.301063e-06 -0.0065444471 0 16842100 -0.006544452 -0.006544452 1.2166262e-06 4.4145857e-06 4.3743751e-06 -5.1390823e-06 -0.006544452 0 16842200 -0.0065444568 -0.0065444568 1.192053e-06 4.2996333e-06 4.2605815e-06 -4.9840558e-06 -0.0065444568 0 16842300 -0.0065444614 -0.0065444614 1.1677928e-06 4.1884676e-06 4.1505328e-06 -4.8356218e-06 -0.0065444614 0 16842328 -0.0065444626 -0.0065444626 1.1612991e-06 4.1590839e-06 4.1214438e-06 -4.7966304e-06 -0.0065444626 0 Loop time of 10.183 on 1 procs for 2316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654427768532 -0.00654446257944 -0.00654446257944 Force two-norm initial, final = 4.53715e-05 6.67544e-06 Force max component initial, final = 4.30796e-05 2.03978e-06 Final line search alpha, max atom move = 0.5 1.01989e-06 Iterations, force evaluations = 2316 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2168 | 9.2168 | 9.2168 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29888 | 0.29888 | 0.29888 | 0.0 | 2.94 Output | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.01 Modify | 0.018874 | 0.018874 | 0.018874 | 0.0 | 0.19 Other | | 0.6477 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16842328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16842328 -0.0065411046 -0.0065411046 0.0046748139 -0.002783805 0.0007293269 0.01607892 -0.0065411046 0 16842400 -0.0065411318 -0.0065411318 2.3018356e-06 -3.2150599e-05 1.4931085e-05 2.412502e-05 -0.0065411318 0 16842500 -0.006541153 -0.006541153 1.9877258e-06 1.245706e-05 1.0072988e-05 -1.6566871e-05 -0.006541153 0 16842600 -0.0065411731 -0.0065411731 1.982105e-06 1.2144428e-05 9.7072082e-06 -1.5905322e-05 -0.0065411731 0 16842654 -0.0065411834 -0.0065411834 1.9777177e-06 1.1944785e-05 9.549321e-06 -1.5560952e-05 -0.0065411834 0 Loop time of 1.46012 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654110455243 -0.00654118338703 -0.00654118338703 Force two-norm initial, final = 4.58115e-05 1.38089e-05 Force max component initial, final = 4.25352e-05 4.71447e-06 Final line search alpha, max atom move = 0.5 2.35724e-06 Iterations, force evaluations = 326 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2436 | 1.2436 | 1.2436 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026315 | 0.026315 | 0.026315 | 0.0 | 1.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.02 Other | | 0.1898 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16842654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16842654 -0.0065379853 -0.0065379853 0.0044654022 -0.0021922935 0.0010863566 0.014502143 -0.0065379853 0 16842700 -0.0065380155 -0.0065380155 8.7687727e-06 -0.00021333581 -7.9521683e-06 0.0002475943 -0.0065380155 0 16842800 -0.0065380597 -0.0065380597 1.8605556e-06 2.1057042e-05 1.4758451e-05 -3.0233826e-05 -0.0065380597 0 16842900 -0.0065381013 -0.0065381013 1.9265724e-06 2.0671058e-05 1.4047029e-05 -2.893837e-05 -0.0065381013 0 16843000 -0.0065381406 -0.0065381406 1.9815544e-06 1.9978349e-05 1.3587988e-05 -2.7621674e-05 -0.0065381406 0 16843100 -0.0065381777 -0.0065381777 2.0262095e-06 1.9313511e-05 1.3147771e-05 -2.6382653e-05 -0.0065381777 0 16843200 -0.0065382128 -0.0065382128 2.0615901e-06 1.8675968e-05 1.2724814e-05 -2.5216012e-05 -0.0065382128 0 16843300 -0.0065382459 -0.0065382459 2.0886523e-06 1.8064428e-05 1.2318356e-05 -2.4116827e-05 -0.0065382459 0 16843400 -0.0065382773 -0.0065382773 2.108264e-06 1.7477665e-05 1.1927673e-05 -2.3080546e-05 -0.0065382773 0 16843500 -0.0065383071 -0.0065383071 2.1212133e-06 1.6914522e-05 1.1552077e-05 -2.2102959e-05 -0.0065383071 0 16843600 -0.0065383353 -0.0065383353 2.1282156e-06 1.6373904e-05 1.1190914e-05 -2.118017e-05 -0.0065383353 0 16843700 -0.0065383621 -0.0065383621 2.1299199e-06 1.5854773e-05 1.084356e-05 -2.0308573e-05 -0.0065383621 0 16843800 -0.0065383875 -0.0065383875 2.1269153e-06 1.5356147e-05 1.0509424e-05 -1.9484824e-05 -0.0065383875 0 16843900 -0.0065384117 -0.0065384117 2.1197358e-06 1.4877095e-05 1.018794e-05 -1.8705827e-05 -0.0065384117 0 16844000 -0.0065384347 -0.0065384347 2.1088656e-06 1.4416734e-05 9.8785705e-06 -1.7968708e-05 -0.0065384347 0 16844100 -0.0065384567 -0.0065384567 2.0947437e-06 1.3974227e-05 9.5808035e-06 -1.72708e-05 -0.0065384567 0 16844200 -0.0065384776 -0.0065384776 2.0777673e-06 1.3548779e-05 9.29415e-06 -1.6609627e-05 -0.0065384776 0 16844300 -0.0065384976 -0.0065384976 2.0582963e-06 1.3139636e-05 9.0181441e-06 -1.5982891e-05 -0.0065384976 0 16844400 -0.0065385166 -0.0065385166 2.0366562e-06 1.274608e-05 8.7523415e-06 -1.5388453e-05 -0.0065385166 0 16844500 -0.0065385349 -0.0065385349 2.0131413e-06 1.2367431e-05 8.4963181e-06 -1.4824326e-05 -0.0065385349 0 16844600 -0.0065385523 -0.0065385523 1.9880175e-06 1.2003041e-05 8.2496693e-06 -1.4288658e-05 -0.0065385523 0 16844700 -0.006538569 -0.006538569 1.9615247e-06 1.1652295e-05 8.0120091e-06 -1.3779729e-05 -0.006538569 0 16844800 -0.0065385851 -0.0065385851 1.9338796e-06 1.1314605e-05 7.7829684e-06 -1.3295935e-05 -0.0065385851 0 16844900 -0.0065386004 -0.0065386004 1.9052771e-06 1.0989416e-05 7.5621954e-06 -1.283578e-05 -0.0065386004 0 16845000 -0.0065386152 -0.0065386152 1.8758927e-06 1.0676196e-05 7.3493534e-06 -1.2397871e-05 -0.0065386152 0 16845100 -0.0065386294 -0.0065386294 1.8458843e-06 1.037444e-05 7.1441211e-06 -1.1980908e-05 -0.0065386294 0 16845200 -0.006538643 -0.006538643 1.8153935e-06 1.0083666e-05 6.9461914e-06 -1.1583677e-05 -0.006538643 0 16845300 -0.0065386562 -0.0065386562 1.7845473e-06 9.8034158e-06 6.7552707e-06 -1.1205045e-05 -0.0065386562 0 16845400 -0.0065386688 -0.0065386688 1.7534592e-06 9.5332514e-06 6.5710782e-06 -1.0843952e-05 -0.0065386688 0 16845500 -0.006538681 -0.006538681 1.7222308e-06 9.2727559e-06 6.3933457e-06 -1.0499409e-05 -0.006538681 0 16845600 -0.0065386928 -0.0065386928 1.6909525e-06 9.0215316e-06 6.2218165e-06 -1.0170491e-05 -0.0065386928 0 16845700 -0.0065387042 -0.0065387042 1.6597047e-06 8.779199e-06 6.056245e-06 -9.85633e-06 -0.0065387042 0 16845800 -0.0065387152 -0.0065387152 1.6285587e-06 8.5453959e-06 5.8963963e-06 -9.556116e-06 -0.0065387152 0 16845900 -0.0065387258 -0.0065387258 1.5975777e-06 8.3197766e-06 5.7420456e-06 -9.2690891e-06 -0.0065387258 0 16846000 -0.0065387361 -0.0065387361 1.5668173e-06 8.1020111e-06 5.5929779e-06 -8.9945372e-06 -0.0065387361 0 16846100 -0.0065387461 -0.0065387461 1.5363261e-06 7.8917839e-06 5.4489872e-06 -8.7317927e-06 -0.0065387461 0 16846200 -0.0065387557 -0.0065387557 1.506147e-06 7.6887941e-06 5.3098762e-06 -8.4802295e-06 -0.0065387557 0 16846300 -0.0065387651 -0.0065387651 1.4763169e-06 7.4927538e-06 5.1754564e-06 -8.2392596e-06 -0.0065387651 0 16846400 -0.0065387741 -0.0065387741 1.4468679e-06 7.3033881e-06 5.0455468e-06 -8.0083312e-06 -0.0065387741 0 16846500 -0.006538783 -0.006538783 1.4178275e-06 7.120434e-06 4.9199743e-06 -7.7869257e-06 -0.006538783 0 16846600 -0.0065387915 -0.0065387915 1.389219e-06 6.94364e-06 4.7985729e-06 -7.5745558e-06 -0.0065387915 0 16846700 -0.0065387999 -0.0065387999 1.3610622e-06 6.7727659e-06 4.6811838e-06 -7.370763e-06 -0.0065387999 0 16846800 -0.006538808 -0.006538808 1.3333734e-06 6.6075815e-06 4.5676546e-06 -7.175116e-06 -0.006538808 0 16846900 -0.0065388159 -0.0065388159 1.3061657e-06 6.4478669e-06 4.4578393e-06 -6.9872091e-06 -0.0065388159 0 16847000 -0.0065388236 -0.0065388236 1.2794499e-06 6.2934115e-06 4.351598e-06 -6.8066598e-06 -0.0065388236 0 16847100 -0.006538831 -0.006538831 1.253234e-06 6.1440136e-06 4.2487964e-06 -6.6331079e-06 -0.006538831 0 16847200 -0.0065388383 -0.0065388383 1.2275241e-06 5.9994803e-06 4.1493061e-06 -6.4662139e-06 -0.0065388383 0 16847300 -0.0065388455 -0.0065388455 1.2023242e-06 5.8596268e-06 4.0530035e-06 -6.3056576e-06 -0.0065388455 0 16847400 -0.0065388524 -0.0065388524 1.1776366e-06 5.7242762e-06 3.9597704e-06 -6.1511368e-06 -0.0065388524 0 16847500 -0.0065388592 -0.0065388592 1.153462e-06 5.5932588e-06 3.8694933e-06 -6.0023662e-06 -0.0065388592 0 16847600 -0.0065388658 -0.0065388658 1.1297997e-06 5.4664122e-06 3.7820633e-06 -5.8590765e-06 -0.0065388658 0 16847700 -0.0065388723 -0.0065388723 1.1066479e-06 5.3435808e-06 3.6973759e-06 -5.7210131e-06 -0.0065388723 0 16847800 -0.0065388787 -0.0065388787 1.0840035e-06 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-3.8351681e-06 -0.0065389736 0 16849700 -0.0065389781 -0.0065389781 7.4169785e-07 3.5390607e-06 2.4506192e-06 -3.7645864e-06 -0.0065389781 0 16849800 -0.0065389824 -0.0065389824 7.2774374e-07 3.4738558e-06 2.4054863e-06 -3.6961109e-06 -0.0065389824 0 16849900 -0.0065389868 -0.0065389868 7.141353e-07 3.410463e-06 2.3616029e-06 -3.62966e-06 -0.0065389868 0 16850000 -0.006538991 -0.006538991 7.0086409e-07 3.3488211e-06 2.3189272e-06 -3.5651561e-06 -0.006538991 0 16850100 -0.0065389952 -0.0065389952 6.8792172e-07 3.2888714e-06 2.2774189e-06 -3.5025251e-06 -0.0065389952 0 16850200 -0.0065389993 -0.0065389993 6.7529999e-07 3.230557e-06 2.2370393e-06 -3.4416963e-06 -0.0065389993 0 16850300 -0.0065390033 -0.0065390033 6.6299077e-07 3.1738236e-06 2.1977509e-06 -3.3826022e-06 -0.0065390033 0 16850400 -0.0065390073 -0.0065390073 6.5098609e-07 3.1186187e-06 2.1595177e-06 -3.3251782e-06 -0.0065390073 0 16850500 -0.0065390113 -0.0065390113 6.3927814e-07 3.0648919e-06 2.1223053e-06 -3.2693627e-06 -0.0065390113 0 16850600 -0.0065390152 -0.0065390152 6.2785923e-07 3.0125944e-06 2.0860802e-06 -3.2150968e-06 -0.0065390152 0 16850700 -0.006539019 -0.006539019 6.1672182e-07 2.9616795e-06 2.0508102e-06 -3.1623242e-06 -0.006539019 0 16850800 -0.0065390228 -0.0065390228 6.0585854e-07 2.9121021e-06 2.0164645e-06 -3.110991e-06 -0.0065390228 0 16850900 -0.0065390265 -0.0065390265 5.9526215e-07 2.8638189e-06 1.9830132e-06 -3.0610457e-06 -0.0065390265 0 16851000 -0.0065390302 -0.0065390302 5.8492559e-07 2.8167881e-06 1.9504276e-06 -3.0124388e-06 -0.0065390302 0 16851100 -0.0065390338 -0.0065390338 5.7484195e-07 2.7709693e-06 1.9186799e-06 -2.9651233e-06 -0.0065390338 0 16851200 -0.0065390374 -0.0065390374 5.6500448e-07 2.7263238e-06 1.8877436e-06 -2.9190539e-06 -0.0065390374 0 16851300 -0.006539041 -0.006539041 5.5540657e-07 2.6828141e-06 1.8575928e-06 -2.8741873e-06 -0.006539041 0 16851400 -0.0065390445 -0.0065390445 5.4604177e-07 2.6404044e-06 1.8282029e-06 -2.8304819e-06 -0.0065390445 0 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-0.0065390772 -0.0065390772 4.6390816e-07 2.2697394e-06 1.5712826e-06 -2.4492975e-06 -0.0065390772 0 16852500 -0.0065390803 -0.0065390803 4.5672604e-07 2.237388e-06 1.5488553e-06 -2.4160652e-06 -0.0065390803 0 16852600 -0.0065390833 -0.0065390833 4.4971142e-07 2.2057923e-06 1.5269516e-06 -2.3836096e-06 -0.0065390833 0 16852654 -0.006539085 -0.006539085 4.4599154e-07 2.1890369e-06 1.5153357e-06 -2.3663979e-06 -0.006539085 0 Loop time of 43.8939 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653798533934 -0.00653908492982 -0.00653908495987 Force two-norm initial, final = 4.46089e-05 5.48103e-06 Force max component initial, final = 3.83749e-05 1.35653e-06 Final line search alpha, max atom move = 1 1.35653e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.048 | 1.048 | 1.048 | 0.0 | 2.39 Output | 0.0035059 | 0.0035059 | 0.0035059 | 0.0 | 0.01 Modify | 0.07212 | 0.07212 | 0.07212 | 0.0 | 0.16 Other | | 3.605 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16852654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16852654 -0.0065368913 -0.0065368913 0.0031532566 -0.0017076652 0.00057677336 0.010590662 -0.0065368913 0 16852700 -0.0065369001 -0.0065369001 6.6255328e-06 -0.00016222314 -1.8031812e-05 0.00020013155 -0.0065369001 0 16852800 -0.0065369086 -0.0065369086 1.6652154e-06 7.8070103e-06 5.1833901e-06 -7.9947543e-06 -0.0065369086 0 16852900 -0.0065369168 -0.0065369168 1.6294247e-06 7.8293468e-06 4.891136e-06 -7.8322088e-06 -0.0065369168 0 16853000 -0.0065369248 -0.0065369248 1.5943917e-06 7.6217717e-06 4.7619817e-06 -7.6005782e-06 -0.0065369248 0 16853100 -0.0065369325 -0.0065369325 1.559864e-06 7.4208826e-06 4.6377417e-06 -7.3790322e-06 -0.0065369325 0 16853200 -0.00653694 -0.00653694 1.5258711e-06 7.2269496e-06 4.5177201e-06 -7.1670565e-06 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5.6937512e-07 2.7024078e-06 1.6953946e-06 -2.689677e-06 -0.0065371539 0 16857900 -0.0065371571 -0.0065371571 5.5874016e-07 2.6575576e-06 1.6672366e-06 -2.6485738e-06 -0.0065371571 0 16858000 -0.0065371602 -0.0065371602 5.4838386e-07 2.6139054e-06 1.6398284e-06 -2.6085822e-06 -0.0065371602 0 16858100 -0.0065371633 -0.0065371633 5.3829835e-07 2.5714117e-06 1.6131456e-06 -2.5696623e-06 -0.0065371633 0 16858200 -0.0065371664 -0.0065371664 5.284759e-07 2.530039e-06 1.5871646e-06 -2.5317759e-06 -0.0065371664 0 16858300 -0.0065371694 -0.0065371694 5.1890901e-07 2.4897508e-06 1.5618629e-06 -2.4948866e-06 -0.0065371694 0 16858400 -0.0065371724 -0.0065371724 5.0959039e-07 2.450512e-06 1.5372186e-06 -2.4589593e-06 -0.0065371724 0 16858500 -0.0065371754 -0.0065371754 5.0051291e-07 2.4122887e-06 1.5132106e-06 -2.4239606e-06 -0.0065371754 0 16858600 -0.0065371783 -0.0065371783 4.9166966e-07 2.3750486e-06 1.4898187e-06 -2.3898583e-06 -0.0065371783 0 16858700 -0.0065371812 -0.0065371812 4.8305392e-07 2.33876e-06 1.4670232e-06 -2.3566215e-06 -0.0065371812 0 16858800 -0.0065371841 -0.0065371841 4.7465911e-07 2.3033928e-06 1.4448054e-06 -2.3242209e-06 -0.0065371841 0 16858900 -0.006537187 -0.006537187 4.664789e-07 2.2689178e-06 1.423147e-06 -2.2926281e-06 -0.006537187 0 16859000 -0.0065371898 -0.0065371898 4.585071e-07 2.2353068e-06 1.4020304e-06 -2.2618159e-06 -0.0065371898 0 16859100 -0.0065371926 -0.0065371926 4.5073768e-07 2.2025326e-06 1.3814387e-06 -2.2317583e-06 -0.0065371926 0 16859200 -0.0065371954 -0.0065371954 4.4316481e-07 2.1705691e-06 1.3613556e-06 -2.2024302e-06 -0.0065371954 0 16859300 -0.0065371981 -0.0065371981 4.3578282e-07 2.1393909e-06 1.3417652e-06 -2.1738077e-06 -0.0065371981 0 16859400 -0.0065372008 -0.0065372008 4.2858621e-07 2.1089738e-06 1.3226524e-06 -2.1458676e-06 -0.0065372008 0 16859500 -0.0065372035 -0.0065372035 4.215696e-07 2.0792943e-06 1.3040024e-06 -2.1185878e-06 -0.0065372035 0 16859600 -0.0065372062 -0.0065372062 4.1472782e-07 2.0503295e-06 1.285801e-06 -2.0919471e-06 -0.0065372062 0 16859700 -0.0065372088 -0.0065372088 4.0805583e-07 2.0220577e-06 1.2680347e-06 -2.0659249e-06 -0.0065372088 0 16859800 -0.0065372115 -0.0065372115 4.0154873e-07 1.9944576e-06 1.2506901e-06 -2.0405016e-06 -0.0065372115 0 16859900 -0.006537214 -0.006537214 3.9520177e-07 1.9675089e-06 1.2337546e-06 -2.0156582e-06 -0.006537214 0 16860000 -0.0065372166 -0.0065372166 3.8901034e-07 1.941192e-06 1.2172157e-06 -1.9913766e-06 -0.0065372166 0 16860100 -0.0065372192 -0.0065372192 3.8296997e-07 1.9154876e-06 1.2010615e-06 -1.9676393e-06 -0.0065372192 0 16860200 -0.0065372217 -0.0065372217 3.7707633e-07 1.8903776e-06 1.1852807e-06 -1.9444293e-06 -0.0065372217 0 16860300 -0.0065372242 -0.0065372242 3.7132521e-07 1.8658442e-06 1.169862e-06 -1.9217306e-06 -0.0065372242 0 16860400 -0.0065372267 -0.0065372267 3.6571251e-07 1.8418702e-06 1.1547948e-06 -1.8995275e-06 -0.0065372267 0 16860500 -0.0065372292 -0.0065372292 3.6023431e-07 1.8184391e-06 1.1400687e-06 -1.8778049e-06 -0.0065372292 0 16860600 -0.0065372316 -0.0065372316 3.5488673e-07 1.795535e-06 1.1256737e-06 -1.8565484e-06 -0.0065372316 0 16860700 -0.0065372341 -0.0065372341 3.4966607e-07 1.7731422e-06 1.1116e-06 -1.8357441e-06 -0.0065372341 0 16860800 -0.0065372365 -0.0065372365 3.4456871e-07 1.7512461e-06 1.0978384e-06 -1.8153784e-06 -0.0065372365 0 16860900 -0.0065372388 -0.0065372388 3.3959115e-07 1.7298321e-06 1.0843799e-06 -1.7954385e-06 -0.0065372388 0 16861000 -0.0065372412 -0.0065372412 3.3473e-07 1.7088862e-06 1.0712156e-06 -1.7759118e-06 -0.0065372412 0 16861100 -0.0065372436 -0.0065372436 3.2998197e-07 1.6883951e-06 1.0583371e-06 -1.7567863e-06 -0.0065372436 0 16861200 -0.0065372459 -0.0065372459 3.2534384e-07 1.6683457e-06 1.0457363e-06 -1.7380504e-06 -0.0065372459 0 16861300 -0.0065372482 -0.0065372482 3.2081254e-07 1.6487254e-06 1.0334052e-06 -1.7196929e-06 -0.0065372482 0 16861400 -0.0065372505 -0.0065372505 3.1638507e-07 1.629522e-06 1.0213363e-06 -1.701703e-06 -0.0065372505 0 16861500 -0.0065372528 -0.0065372528 3.1205851e-07 1.6107238e-06 1.0095221e-06 -1.6840703e-06 -0.0065372528 0 16861600 -0.006537255 -0.006537255 3.0783005e-07 1.5923193e-06 9.9795548e-07 -1.6667846e-06 -0.006537255 0 16861700 -0.0065372573 -0.0065372573 3.0369694e-07 1.5742976e-06 9.8662957e-07 -1.6498363e-06 -0.0065372573 0 16861800 -0.0065372595 -0.0065372595 2.9965653e-07 1.556648e-06 9.7553764e-07 -1.633216e-06 -0.0065372595 0 16861900 -0.0065372617 -0.0065372617 2.9570627e-07 1.5393602e-06 9.6467325e-07 -1.6169147e-06 -0.0065372617 0 16862000 -0.0065372639 -0.0065372639 2.9184364e-07 1.5224242e-06 9.5403011e-07 -1.6009234e-06 -0.0065372639 0 16862100 -0.0065372661 -0.0065372661 2.8806623e-07 1.5058304e-06 9.4360217e-07 -1.5852339e-06 -0.0065372661 0 16862200 -0.0065372682 -0.0065372682 2.8437169e-07 1.4895694e-06 9.3338357e-07 -1.5698379e-06 -0.0065372682 0 16862300 -0.0065372704 -0.0065372704 2.8075777e-07 1.4736322e-06 9.2336863e-07 -1.5547275e-06 -0.0065372704 0 16862400 -0.0065372725 -0.0065372725 2.7722224e-07 1.45801e-06 9.1355185e-07 -1.5398952e-06 -0.0065372725 0 16862500 -0.0065372746 -0.0065372746 2.7376298e-07 1.4426944e-06 9.0392791e-07 -1.5253334e-06 -0.0065372746 0 16862600 -0.0065372767 -0.0065372767 2.7037791e-07 1.4276772e-06 8.9449165e-07 -1.5110351e-06 -0.0065372767 0 16862654 -0.0065372779 -0.0065372779 2.6858011e-07 1.4196891e-06 8.8947234e-07 -1.5034211e-06 -0.0065372779 0 Loop time of 43.7773 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653689129161 -0.00653727783732 -0.00653727785815 Force two-norm initial, final = 2.99653e-05 4.56396e-06 Force max component initial, final = 2.80347e-05 1.00272e-06 Final line search alpha, max atom move = 1 1.00272e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92497 | 0.92497 | 0.92497 | 0.0 | 2.11 Output | 0.0035043 | 0.0035043 | 0.0035043 | 0.0 | 0.01 Modify | 0.092443 | 0.092443 | 0.092443 | 0.0 | 0.21 Other | | 3.301 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16862654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16862654 -0.0065359149 -0.0065359149 0.0019830922 -0.001201128 0.00041622882 0.0067341758 -0.0065359149 0 16862700 -0.006535919 -0.006535919 4.3661573e-06 -0.00010864758 -6.6792093e-06 0.00012842526 -0.006535919 0 16862800 -0.0065359234 -0.0065359234 1.2478585e-06 5.1692074e-06 3.2466199e-06 -4.6722517e-06 -0.0065359234 0 16862900 -0.0065359276 -0.0065359276 1.2184848e-06 5.201605e-06 3.0532234e-06 -4.5993738e-06 -0.0065359276 0 16863000 -0.0065359318 -0.0065359318 1.1899407e-06 5.0728818e-06 2.9775547e-06 -4.4806144e-06 -0.0065359318 0 16863100 -0.0065359359 -0.0065359359 1.1620657e-06 4.9480508e-06 2.9047244e-06 -4.366578e-06 -0.0065359359 0 16863200 -0.0065359399 -0.0065359399 1.1348547e-06 4.8273463e-06 2.834266e-06 -4.2570482e-06 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5.0116e-07 2.2474661e-06 1.3202948e-06 -2.0642809e-06 -0.0065360488 0 16867000 -0.0065360511 -0.0065360511 4.9141728e-07 2.2099091e-06 1.2981589e-06 -2.0338161e-06 -0.0065360511 0 16867100 -0.0065360534 -0.0065360534 4.8193775e-07 2.1733788e-06 1.2766263e-06 -2.0041918e-06 -0.0065360534 0 16867200 -0.0065360556 -0.0065360556 4.727138e-07 2.1378414e-06 1.2556774e-06 -1.9753774e-06 -0.0065360556 0 16867300 -0.0065360579 -0.0065360579 4.6373795e-07 2.1032646e-06 1.2352931e-06 -1.9473439e-06 -0.0065360579 0 16867400 -0.0065360601 -0.0065360601 4.5500298e-07 2.0696168e-06 1.2154552e-06 -1.9200631e-06 -0.0065360601 0 16867500 -0.0065360623 -0.0065360623 4.4650183e-07 2.036868e-06 1.1961461e-06 -1.8935086e-06 -0.0065360623 0 16867600 -0.0065360645 -0.0065360645 4.3822766e-07 2.0049889e-06 1.1773486e-06 -1.8676545e-06 -0.0065360645 0 16867700 -0.0065360667 -0.0065360667 4.3017381e-07 1.9739514e-06 1.1590464e-06 -1.8424764e-06 -0.0065360667 0 16867800 -0.0065360688 -0.0065360688 4.2233382e-07 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-1.4662139e-06 -0.0065361049 0 16869700 -0.0065361068 -0.0065361068 3.0664347e-07 1.4944099e-06 8.7619181e-07 -1.4506713e-06 -0.0065361068 0 16869800 -0.0065361087 -0.0065361087 3.0197636e-07 1.4760391e-06 8.6535532e-07 -1.4354653e-06 -0.0065361087 0 16869900 -0.0065361105 -0.0065361105 2.9742366e-07 1.4580893e-06 8.5476738e-07 -1.4205857e-06 -0.0065361105 0 16870000 -0.0065361123 -0.0065361123 2.9298206e-07 1.4405482e-06 8.4442064e-07 -1.4060226e-06 -0.0065361123 0 16870100 -0.0065361142 -0.0065361142 2.8864836e-07 1.4234035e-06 8.3430801e-07 -1.3917665e-06 -0.0065361142 0 16870200 -0.006536116 -0.006536116 2.8441941e-07 1.4066438e-06 8.2442262e-07 -1.3778082e-06 -0.006536116 0 16870300 -0.0065361178 -0.0065361178 2.8029221e-07 1.3902576e-06 8.1475783e-07 -1.3641388e-06 -0.0065361178 0 16870400 -0.0065361196 -0.0065361196 2.7626383e-07 1.3742342e-06 8.0530724e-07 -1.35075e-06 -0.0065361196 0 16870500 -0.0065361214 -0.0065361214 2.7233141e-07 1.358563e-06 7.9606463e-07 -1.3376334e-06 -0.0065361214 0 16870600 -0.0065361231 -0.0065361231 2.6849222e-07 1.3432337e-06 7.87024e-07 -1.3247811e-06 -0.0065361231 0 16870700 -0.0065361249 -0.0065361249 2.6474359e-07 1.3282366e-06 7.7817955e-07 -1.3121854e-06 -0.0065361249 0 16870800 -0.0065361266 -0.0065361266 2.6108292e-07 1.3135621e-06 7.6952567e-07 -1.2998391e-06 -0.0065361266 0 16870900 -0.0065361284 -0.0065361284 2.5750771e-07 1.2992011e-06 7.6105693e-07 -1.2877349e-06 -0.0065361284 0 16871000 -0.0065361301 -0.0065361301 2.5401555e-07 1.2851445e-06 7.5276807e-07 -1.275866e-06 -0.0065361301 0 16871100 -0.0065361318 -0.0065361318 2.5060405e-07 1.2713839e-06 7.4465401e-07 -1.2642257e-06 -0.0065361318 0 16871200 -0.0065361335 -0.0065361335 2.4727097e-07 1.2579107e-06 7.3670984e-07 -1.2528077e-06 -0.0065361335 0 16871300 -0.0065361352 -0.0065361352 2.4401407e-07 1.2447171e-06 7.289308e-07 -1.2416057e-06 -0.0065361352 0 16871400 -0.0065361369 -0.0065361369 2.4083122e-07 1.2317952e-06 7.2131228e-07 -1.2306138e-06 -0.0065361369 0 16871500 -0.0065361385 -0.0065361385 2.3772034e-07 1.2191373e-06 7.1384982e-07 -1.2198261e-06 -0.0065361385 0 16871600 -0.0065361402 -0.0065361402 2.3467943e-07 1.2067363e-06 7.0653913e-07 -1.2092372e-06 -0.0065361402 0 16871700 -0.0065361419 -0.0065361419 2.3170652e-07 1.194585e-06 6.99376e-07 -1.1988415e-06 -0.0065361419 0 16871800 -0.0065361435 -0.0065361435 2.2879972e-07 1.1826766e-06 6.9235642e-07 -1.1886339e-06 -0.0065361435 0 16871900 -0.0065361451 -0.0065361451 2.259572e-07 1.1710045e-06 6.8547645e-07 -1.1786093e-06 -0.0065361451 0 16872000 -0.0065361468 -0.0065361468 2.2317719e-07 1.1595622e-06 6.787323e-07 -1.1687629e-06 -0.0065361468 0 16872100 -0.0065361484 -0.0065361484 2.2045796e-07 1.1483435e-06 6.7212032e-07 -1.1590899e-06 -0.0065361484 0 16872200 -0.00653615 -0.00653615 2.1779785e-07 1.1373424e-06 6.6563695e-07 -1.1495858e-06 -0.00653615 0 16872300 -0.0065361516 -0.0065361516 2.1519522e-07 1.126553e-06 6.5927873e-07 -1.1402461e-06 -0.0065361516 0 16872400 -0.0065361532 -0.0065361532 2.1264852e-07 1.1159698e-06 6.5304234e-07 -1.1310665e-06 -0.0065361532 0 16872500 -0.0065361548 -0.0065361548 2.1015623e-07 1.1055872e-06 6.4692455e-07 -1.1220431e-06 -0.0065361548 0 16872600 -0.0065361563 -0.0065361563 2.0771686e-07 1.0954e-06 6.4092222e-07 -1.1131716e-06 -0.0065361563 0 16872654 -0.0065361572 -0.0065361572 2.064211e-07 1.0899783e-06 6.377279e-07 -1.1084429e-06 -0.0065361572 0 Loop time of 43.9833 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006535914923 -0.00653615715596 -0.00653615717158 Force two-norm initial, final = 1.93633e-05 3.95303e-06 Force max component initial, final = 1.78305e-05 7.87745e-07 Final line search alpha, max atom move = 1 7.87745e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.593 | 39.593 | 39.593 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0161 | 1.0161 | 1.0161 | 0.0 | 2.31 Output | 0.0034566 | 0.0034566 | 0.0034566 | 0.0 | 0.01 Modify | 0.051452 | 0.051452 | 0.051452 | 0.0 | 0.12 Other | | 3.32 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16872654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16872654 -0.0065354391 -0.0065354391 0.0010550017 -0.00064412833 0.00022557405 0.0035835593 -0.0065354391 0 16872700 -0.0065354408 -0.0065354408 2.4376401e-06 -5.7877264e-05 -3.2506875e-06 6.8440871e-05 -0.0065354408 0 16872800 -0.0065354431 -0.0065354431 7.8301512e-07 3.063188e-06 1.8546055e-06 -2.5687481e-06 -0.0065354431 0 16872900 -0.0065354454 -0.0065354454 7.6461445e-07 3.0819837e-06 1.7523906e-06 -2.5405309e-06 -0.0065354454 0 16873000 -0.0065354476 -0.0065354476 7.4678594e-07 3.0139659e-06 1.7134481e-06 -2.4870563e-06 -0.0065354476 0 16873100 -0.0065354499 -0.0065354499 7.2944523e-07 2.9478767e-06 1.6759138e-06 -2.4354547e-06 -0.0065354499 0 16873200 -0.0065354521 -0.0065354521 7.1258058e-07 2.8838525e-06 1.6395422e-06 -2.385653e-06 -0.0065354521 0 16873300 -0.0065354542 -0.0065354542 6.9618028e-07 2.8218214e-06 1.6042927e-06 -2.3375732e-06 -0.0065354542 0 16873400 -0.0065354564 -0.0065354564 6.8023272e-07 2.7617133e-06 1.5701264e-06 -2.2911416e-06 -0.0065354564 0 16873500 -0.0065354585 -0.0065354585 6.6472642e-07 2.7034608e-06 1.5370062e-06 -2.2462878e-06 -0.0065354585 0 16873600 -0.0065354606 -0.0065354606 6.4965001e-07 2.6469993e-06 1.504896e-06 -2.2029452e-06 -0.0065354606 0 16873700 -0.0065354626 -0.0065354626 6.3499229e-07 2.5922661e-06 1.4737611e-06 -2.1610504e-06 -0.0065354626 0 16873800 -0.0065354646 -0.0065354646 6.2074223e-07 2.5392014e-06 1.4435683e-06 -2.120543e-06 -0.0065354646 0 16873900 -0.0065354667 -0.0065354667 6.0688896e-07 2.4877473e-06 1.4142852e-06 -2.0813656e-06 -0.0065354667 0 16874000 -0.0065354686 -0.0065354686 5.934218e-07 2.437848e-06 1.385881e-06 -2.0434636e-06 -0.0065354686 0 16874100 -0.0065354706 -0.0065354706 5.8033025e-07 2.38945e-06 1.3583257e-06 -2.006785e-06 -0.0065354706 0 16874200 -0.0065354726 -0.0065354726 5.6760402e-07 2.3425017e-06 1.3315905e-06 -1.9712802e-06 -0.0065354726 0 16874300 -0.0065354745 -0.0065354745 5.5523301e-07 2.2969533e-06 1.3056477e-06 -1.936902e-06 -0.0065354745 0 16874400 -0.0065354764 -0.0065354764 5.4320737e-07 2.252757e-06 1.2804704e-06 -1.9036053e-06 -0.0065354764 0 16874500 -0.0065354783 -0.0065354783 5.3151738e-07 2.2098666e-06 1.2560329e-06 -1.8713473e-06 -0.0065354783 0 16874600 -0.0065354801 -0.0065354801 5.2015362e-07 2.1682378e-06 1.2323102e-06 -1.8400871e-06 -0.0065354801 0 16874700 -0.006535482 -0.006535482 5.091068e-07 2.1278276e-06 1.2092784e-06 -1.8097856e-06 -0.006535482 0 16874800 -0.0065354838 -0.0065354838 4.9836792e-07 2.0885949e-06 1.1869144e-06 -1.7804055e-06 -0.0065354838 0 16874900 -0.0065354856 -0.0065354856 4.8792815e-07 2.0504999e-06 1.1651958e-06 -1.7519112e-06 -0.0065354856 0 16875000 -0.0065354874 -0.0065354874 4.7777888e-07 2.0135043e-06 1.1441012e-06 -1.7242689e-06 -0.0065354874 0 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2.828571e-07 1.3045927e-06 7.3945356e-07 -1.1954749e-06 -0.0065355327 0 16877900 -0.0065355341 -0.0065355341 2.782583e-07 1.287703e-06 7.2980681e-07 -1.1827349e-06 -0.0065355341 0 16878000 -0.0065355356 -0.0065355356 2.7377743e-07 1.2712255e-06 7.2039547e-07 -1.1702887e-06 -0.0065355356 0 16878100 -0.006535537 -0.006535537 2.6941104e-07 1.2551476e-06 7.1121239e-07 -1.1581268e-06 -0.006535537 0 16878200 -0.0065355385 -0.0065355385 2.6515571e-07 1.239457e-06 7.022506e-07 -1.1462405e-06 -0.0065355385 0 16878300 -0.0065355399 -0.0065355399 2.6100818e-07 1.2241421e-06 6.9350341e-07 -1.1346209e-06 -0.0065355399 0 16878400 -0.0065355414 -0.0065355414 2.5696526e-07 1.2091913e-06 6.8496433e-07 -1.1232599e-06 -0.0065355414 0 16878500 -0.0065355428 -0.0065355428 2.5302388e-07 1.1945938e-06 6.766271e-07 -1.1121493e-06 -0.0065355428 0 16878600 -0.0065355442 -0.0065355442 2.4918105e-07 1.1803389e-06 6.6848567e-07 -1.1012814e-06 -0.0065355442 0 16878700 -0.0065355456 -0.0065355456 2.4543387e-07 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-9.3242402e-07 -0.0065355697 0 16880600 -0.006535571 -0.006535571 1.8915405e-07 9.5358845e-07 5.3902284e-07 -9.2514913e-07 -0.006535571 0 16880700 -0.0065355722 -0.0065355722 1.8683245e-07 9.4460566e-07 5.3389688e-07 -9.1800517e-07 -0.0065355722 0 16880800 -0.0065355735 -0.0065355735 1.8456278e-07 9.3580293e-07 5.2887398e-07 -9.1098859e-07 -0.0065355735 0 16880900 -0.0065355748 -0.0065355748 1.8234356e-07 9.2717531e-07 5.2395131e-07 -9.0409595e-07 -0.0065355748 0 16881000 -0.006535576 -0.006535576 1.8017341e-07 9.1871802e-07 5.1912615e-07 -8.9732393e-07 -0.006535576 0 16881100 -0.0065355773 -0.0065355773 1.7805097e-07 9.1042641e-07 5.1439582e-07 -8.9066931e-07 -0.0065355773 0 16881200 -0.0065355785 -0.0065355785 1.7597491e-07 9.0229597e-07 5.0975775e-07 -8.8412899e-07 -0.0065355785 0 16881300 -0.0065355797 -0.0065355797 1.7394397e-07 8.9432237e-07 5.0520947e-07 -8.7769995e-07 -0.0065355797 0 16881400 -0.006535581 -0.006535581 1.7195689e-07 8.8650139e-07 5.0074856e-07 -8.7137927e-07 -0.006535581 0 16881500 -0.0065355822 -0.0065355822 1.7001249e-07 8.7882894e-07 4.9637268e-07 -8.6516415e-07 -0.0065355822 0 16881600 -0.0065355834 -0.0065355834 1.6810958e-07 8.7130104e-07 4.9207956e-07 -8.5905186e-07 -0.0065355834 0 16881700 -0.0065355846 -0.0065355846 1.6624706e-07 8.6391389e-07 4.8786701e-07 -8.5303973e-07 -0.0065355846 0 16881800 -0.0065355858 -0.0065355858 1.6442381e-07 8.5666376e-07 4.8373293e-07 -8.4712525e-07 -0.0065355858 0 16881900 -0.006535587 -0.006535587 1.6263878e-07 8.4954703e-07 4.7967521e-07 -8.4130589e-07 -0.006535587 0 16882000 -0.0065355882 -0.0065355882 1.6089095e-07 8.4256025e-07 4.756919e-07 -8.3557928e-07 -0.0065355882 0 16882100 -0.0065355894 -0.0065355894 1.5917931e-07 8.3569999e-07 4.7178103e-07 -8.2994308e-07 -0.0065355894 0 16882200 -0.0065355906 -0.0065355906 1.575029e-07 8.28963e-07 4.6794075e-07 -8.2439506e-07 -0.0065355906 0 16882300 -0.0065355918 -0.0065355918 1.5586076e-07 8.2234608e-07 4.6416922e-07 -8.1893301e-07 -0.0065355918 0 16882400 -0.006535593 -0.006535593 1.54252e-07 8.1584617e-07 4.6046467e-07 -8.1355485e-07 -0.006535593 0 16882500 -0.0065355941 -0.0065355941 1.5267573e-07 8.0946027e-07 4.5682542e-07 -8.082585e-07 -0.0065355941 0 16882600 -0.0065355953 -0.0065355953 1.511311e-07 8.0318548e-07 4.5324979e-07 -8.0304198e-07 -0.0065355953 0 16882654 -0.0065355959 -0.0065355959 1.5030986e-07 7.998423e-07 4.5134484e-07 -8.0025755e-07 -0.0065355959 0 Loop time of 43.9906 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653543911489 -0.00653559591547 -0.00653559592708 Force two-norm initial, final = 1.08244e-05 3.40759e-06 Force max component initial, final = 9.48992e-06 6.61999e-07 Final line search alpha, max atom move = 1 6.61999e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.68 | 39.68 | 39.68 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.138 | 1.138 | 1.138 | 0.0 | 2.59 Output | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.05 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.34 Other | | 2.999 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16882654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16882654 -0.0065352677 -0.0065352677 0.00048783489 -3.3982266e-05 0.00034681551 0.0011506714 -0.0065352677 0 16882700 -0.0065352684 -0.0065352684 9.8288587e-07 -1.9666472e-05 4.6819107e-06 1.7933219e-05 -0.0065352684 0 16882800 -0.0065352696 -0.0065352696 2.6821222e-07 1.1507529e-06 6.9699831e-07 -1.0431145e-06 -0.0065352696 0 16882900 -0.0065352709 -0.0065352709 2.6357772e-07 1.1719804e-06 6.5729392e-07 -1.0385412e-06 -0.0065352709 0 16883000 -0.0065352721 -0.0065352721 2.590786e-07 1.1562136e-06 6.4820939e-07 -1.0271871e-06 -0.0065352721 0 16883100 -0.0065352734 -0.0065352734 2.5469888e-07 1.1407572e-06 6.3944769e-07 -1.0161082e-06 -0.0065352734 0 16883200 -0.0065352746 -0.0065352746 2.5043501e-07 1.1256932e-06 6.30909e-07 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5.5911858e-07 3.1052797e-07 -5.7084787e-07 -0.0065353596 0 16891500 -0.0065353604 -0.0065353604 9.889179e-08 5.5605309e-07 3.0880515e-07 -5.6818286e-07 -0.0065353604 0 16891600 -0.0065353613 -0.0065353613 9.819544e-08 5.5302805e-07 3.0710531e-07 -5.6554704e-07 -0.0065353613 0 16891700 -0.0065353622 -0.0065353622 9.7510229e-08 5.5004259e-07 3.0542794e-07 -5.6293984e-07 -0.0065353622 0 16891800 -0.0065353631 -0.0065353631 9.6835903e-08 5.4709585e-07 3.0377254e-07 -5.6036069e-07 -0.0065353631 0 16891900 -0.0065353639 -0.0065353639 9.6172213e-08 5.4418704e-07 3.0213867e-07 -5.5780907e-07 -0.0065353639 0 16892000 -0.0065353648 -0.0065353648 9.5518915e-08 5.4131533e-07 3.0052585e-07 -5.5528444e-07 -0.0065353648 0 16892100 -0.0065353657 -0.0065353657 9.487578e-08 5.3847996e-07 2.9893367e-07 -5.5278629e-07 -0.0065353657 0 16892200 -0.0065353665 -0.0065353665 9.4242562e-08 5.3568014e-07 2.9736165e-07 -5.5031411e-07 -0.0065353665 0 16892300 -0.0065353674 -0.0065353674 9.3619048e-08 5.3291517e-07 2.9580941e-07 -5.4786743e-07 -0.0065353674 0 16892400 -0.0065353682 -0.0065353682 9.3005022e-08 5.301843e-07 2.9427652e-07 -5.4544576e-07 -0.0065353682 0 16892500 -0.0065353691 -0.0065353691 9.2400263e-08 5.2748684e-07 2.9276258e-07 -5.4304864e-07 -0.0065353691 0 16892600 -0.0065353699 -0.0065353699 9.180457e-08 5.2482212e-07 2.9126721e-07 -5.4067562e-07 -0.0065353699 0 16892654 -0.0065353704 -0.0065353704 9.14866e-08 5.2339655e-07 2.904673e-07 -5.3940405e-07 -0.0065353704 0 Loop time of 43.9076 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065352677343 -0.00653537038868 -0.00653537039714 Force two-norm initial, final = 4.77695e-06 2.90827e-06 Force max component initial, final = 3.04747e-06 5.41898e-07 Final line search alpha, max atom move = 1 5.41898e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1506 | 1.1506 | 1.1506 | 0.0 | 2.62 Output | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.04 Modify | 0.063946 | 0.063946 | 0.063946 | 0.0 | 0.15 Other | | 2.996 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16892654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16892654 -0.0065358586 -0.0065358586 -0.00072170088 0.00040843239 -0.00014794061 -0.0024255944 -0.0065358586 0 16892700 -0.0065358592 -0.0065358592 -1.4684843e-06 3.9645581e-05 4.0509769e-06 -4.8102011e-05 -0.0065358592 0 16892800 -0.0065358601 -0.0065358601 -3.5017466e-07 -7.0586625e-07 -4.9647044e-07 1.5181271e-07 -0.0065358601 0 16892900 -0.006535861 -0.006535861 -3.3799745e-07 -7.317086e-07 -4.3808761e-07 1.5580386e-07 -0.006535861 0 16893000 -0.0065358618 -0.0065358618 -3.2627508e-07 -7.0057101e-07 -4.1954918e-07 1.4129496e-07 -0.0065358618 0 16893100 -0.0065358626 -0.0065358626 -3.1495138e-07 -6.7030561e-07 -4.017388e-07 1.2719026e-07 -0.0065358626 0 16893200 -0.0065358635 -0.0065358635 -3.040115e-07 -6.4101663e-07 -3.845056e-07 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1.9648752e-07 1.0874094e-07 -2.7586038e-07 -0.0065359229 0 16902300 -0.0065359234 -0.0065359234 1.0443374e-08 1.9793219e-07 1.0960775e-07 -2.7620981e-07 -0.0065359234 0 16902400 -0.006535924 -0.006535924 1.107878e-08 1.9932484e-07 1.10444e-07 -2.765325e-07 -0.006535924 0 16902500 -0.0065359246 -0.0065359246 1.1696122e-08 2.0066703e-07 1.1125059e-07 -2.7682925e-07 -0.0065359246 0 16902600 -0.0065359251 -0.0065359251 1.229593e-08 2.0196026e-07 1.1202841e-07 -2.7710089e-07 -0.0065359251 0 16902654 -0.0065359254 -0.0065359254 1.2612713e-08 2.0263876e-07 1.1243677e-07 -2.7723739e-07 -0.0065359254 0 Loop time of 43.9263 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653585857916 -0.00653592541032 -0.00653592541593 Force two-norm initial, final = 7.16759e-06 2.36886e-06 Force max component initial, final = 6.42427e-06 4.34792e-07 Final line search alpha, max atom move = 1 4.34792e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.826 | 39.826 | 39.826 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91049 | 0.91049 | 0.91049 | 0.0 | 2.07 Output | 0.0035276 | 0.0035276 | 0.0035276 | 0.0 | 0.01 Modify | 0.088592 | 0.088592 | 0.088592 | 0.0 | 0.20 Other | | 3.098 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16902654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16902654 -0.0065371988 -0.0065371988 -0.0018873407 0.00062654454 -0.00044516875 -0.0058433979 -0.0065371988 0 16902700 -0.0065372008 -0.0065372008 -3.885805e-06 8.4376867e-05 1.6123829e-05 -0.00011215811 -0.0065372008 0 16902800 -0.0065372021 -0.0065372021 -1.0182846e-06 -2.3573789e-06 -1.6147551e-06 9.1728014e-07 -0.0065372021 0 16902900 -0.0065372032 -0.0065372032 -9.8791211e-07 -2.4033436e-06 -1.499162e-06 9.3876932e-07 -0.0065372032 0 16903000 -0.0065372044 -0.0065372044 -9.5867395e-07 -2.3352153e-06 -1.4562044e-06 9.1539785e-07 -0.0065372044 0 16903100 -0.0065372055 -0.0065372055 -9.3043328e-07 -2.2688242e-06 -1.4147647e-06 8.9228905e-07 -0.0065372055 0 16903200 -0.0065372065 -0.0065372065 -9.0315071e-07 -2.2043761e-06 -1.3745527e-06 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-0.00653725 -1.1165645e-07 -2.0324466e-07 -1.307837e-07 -9.4098791e-10 -0.00653725 0 16911400 -0.0065372504 -0.0065372504 -1.0908784e-07 -1.9646234e-07 -1.2656855e-07 -4.2326283e-09 -0.0065372504 0 16911500 -0.0065372507 -0.0065372507 -1.0658111e-07 -1.8984584e-07 -1.2245608e-07 -7.4414064e-09 -0.0065372507 0 16911600 -0.0065372511 -0.0065372511 -1.0413454e-07 -1.8339065e-07 -1.1844353e-07 -1.0569452e-08 -0.0065372511 0 16911700 -0.0065372515 -0.0065372515 -1.0174648e-07 -1.770924e-07 -1.1452818e-07 -1.3618867e-08 -0.0065372515 0 16911800 -0.0065372518 -0.0065372518 -9.9415306e-08 -1.7094683e-07 -1.107074e-07 -1.6591688e-08 -0.0065372518 0 16911900 -0.0065372522 -0.0065372522 -9.7139449e-08 -1.6494982e-07 -1.0697864e-07 -1.9489886e-08 -0.0065372522 0 16912000 -0.0065372525 -0.0065372525 -9.4917398e-08 -1.5909737e-07 -1.0333943e-07 -2.2315404e-08 -0.0065372525 0 16912100 -0.0065372529 -0.0065372529 -9.274769e-08 -1.5338561e-07 -9.9787352e-08 -2.5070112e-08 -0.0065372529 0 16912200 -0.0065372532 -0.0065372532 -9.0628881e-08 -1.4781073e-07 -9.6320078e-08 -2.7755831e-08 -0.0065372532 0 16912300 -0.0065372536 -0.0065372536 -8.8559596e-08 -1.423691e-07 -9.2935339e-08 -3.0374347e-08 -0.0065372536 0 16912400 -0.006537254 -0.006537254 -8.6538507e-08 -1.3705717e-07 -8.9630945e-08 -3.2927405e-08 -0.006537254 0 16912500 -0.0065372543 -0.0065372543 -8.4564286e-08 -1.3187146e-07 -8.6404741e-08 -3.5416655e-08 -0.0065372543 0 16912600 -0.0065372547 -0.0065372547 -8.263569e-08 -1.2680865e-07 -8.3254655e-08 -3.7843768e-08 -0.0065372547 0 16912654 -0.0065372549 -0.0065372549 -8.1612792e-08 -1.2412467e-07 -8.1584566e-08 -3.9129139e-08 -0.0065372549 0 Loop time of 44.1061 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653719884855 -0.00653725485418 -0.00653725485769 Force two-norm initial, final = 1.60105e-05 1.87508e-06 Force max component initial, final = 1.54757e-05 3.44324e-07 Final line search alpha, max atom move = 1 3.44324e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.823 | 39.823 | 39.823 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0045 | 1.0045 | 1.0045 | 0.0 | 2.28 Output | 0.044226 | 0.044226 | 0.044226 | 0.0 | 0.10 Modify | 0.027701 | 0.027701 | 0.027701 | 0.0 | 0.06 Other | | 3.207 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16912654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16912654 -0.0065387283 -0.0065387283 -0.0021775446 0.0016231429 -0.0004146697 -0.0077411069 -0.0065387283 0 16912700 -0.006538732 -0.006538732 -4.9739592e-06 0.00013785274 5.3157348e-06 -0.00015809035 -0.006538732 0 16912800 -0.0065387341 -0.0065387341 -1.6094723e-06 -3.4105851e-06 -2.6243559e-06 1.2065243e-06 -0.0065387341 0 16912900 -0.0065387361 -0.0065387361 -1.5628125e-06 -3.5328086e-06 -2.4091637e-06 1.2535347e-06 -0.0065387361 0 16913000 -0.006538738 -0.006538738 -1.5178945e-06 -3.4425284e-06 -2.3464347e-06 1.2352794e-06 -0.006538738 0 16913100 -0.0065387399 -0.0065387399 -1.4745401e-06 -3.3542656e-06 -2.285967e-06 1.2166121e-06 -0.0065387399 0 16913200 -0.0065387416 -0.0065387416 -1.4326851e-06 -3.2684641e-06 -2.227214e-06 1.1976229e-06 -0.0065387416 0 16913300 -0.0065387433 -0.0065387433 -1.392268e-06 -3.1850535e-06 -2.1701226e-06 1.1783721e-06 -0.0065387433 0 16913400 -0.0065387449 -0.0065387449 -1.3532305e-06 -3.1039641e-06 -2.1146426e-06 1.1589152e-06 -0.0065387449 0 16913500 -0.0065387465 -0.0065387465 -1.3155171e-06 -3.0251283e-06 -2.0607258e-06 1.1393028e-06 -0.0065387465 0 16913600 -0.0065387479 -0.0065387479 -1.2790747e-06 -2.9484804e-06 -2.008325e-06 1.1195814e-06 -0.0065387479 0 16913700 -0.0065387494 -0.0065387494 -1.2438527e-06 -2.8739567e-06 -1.9573949e-06 1.0997935e-06 -0.0065387494 0 16913800 -0.0065387507 -0.0065387507 -1.2098031e-06 -2.8014956e-06 -1.9078916e-06 1.0799778e-06 -0.0065387507 0 16913900 -0.006538752 -0.006538752 -1.1768798e-06 -2.7310368e-06 -1.8597723e-06 1.0601697e-06 -0.006538752 0 16914000 -0.0065387533 -0.0065387533 -1.145039e-06 -2.6625224e-06 -1.8129958e-06 1.0404011e-06 -0.0065387533 0 16914100 -0.0065387545 -0.0065387545 -1.1142388e-06 -2.5958957e-06 -1.767522e-06 1.0207013e-06 -0.0065387545 0 16914200 -0.0065387557 -0.0065387557 -1.0844392e-06 -2.5311021e-06 -1.7233123e-06 1.0010967e-06 -0.0065387557 0 16914300 -0.0065387568 -0.0065387568 -1.055602e-06 -2.4680882e-06 -1.680329e-06 9.8161116e-07 -0.0065387568 0 16914400 -0.0065387579 -0.0065387579 -1.0276908e-06 -2.4068026e-06 -1.6385359e-06 9.6226614e-07 -0.0065387579 0 16914500 -0.0065387589 -0.0065387589 -1.0006705e-06 -2.347195e-06 -1.5978976e-06 9.43081e-07 -0.0065387589 0 16914600 -0.00653876 -0.00653876 -9.7450799e-07 -2.289217e-06 -1.55838e-06 9.2407301e-07 -0.00653876 0 16914700 -0.0065387609 -0.0065387609 -9.491712e-07 -2.2328212e-06 -1.51995e-06 9.0525767e-07 -0.0065387609 0 16914800 -0.0065387619 -0.0065387619 -9.2462966e-07 -2.1779621e-06 -1.4825755e-06 8.8664865e-07 -0.0065387619 0 16914900 -0.0065387628 -0.0065387628 -9.0085413e-07 -2.124595e-06 -1.4462255e-06 8.6825811e-07 -0.0065387628 0 16915000 -0.0065387637 -0.0065387637 -8.7781667e-07 -2.072677e-06 -1.4108697e-06 8.5009669e-07 -0.0065387637 0 16915100 -0.0065387645 -0.0065387645 -8.5549048e-07 -2.0221662e-06 -1.376479e-06 8.3217369e-07 -0.0065387645 0 16915200 -0.0065387654 -0.0065387654 -8.338499e-07 -1.9730219e-06 -1.343025e-06 8.1449717e-07 -0.0065387654 0 16915300 -0.0065387662 -0.0065387662 -8.1287036e-07 -1.9252048e-06 -1.3104803e-06 7.9707403e-07 -0.0065387662 0 16915400 -0.0065387669 -0.0065387669 -7.9252829e-07 -1.8786766e-06 -1.2788184e-06 7.7991009e-07 -0.0065387669 0 16915500 -0.0065387677 -0.0065387677 -7.7280108e-07 -1.8334002e-06 -1.2480133e-06 7.6301026e-07 -0.0065387677 0 16915600 -0.0065387684 -0.0065387684 -7.5366709e-07 -1.7893397e-06 -1.2180401e-06 7.4637848e-07 -0.0065387684 0 16915700 -0.0065387691 -0.0065387691 -7.3510552e-07 -1.74646e-06 -1.1888745e-06 7.300179e-07 -0.0065387691 0 16915800 -0.0065387698 -0.0065387698 -7.1709644e-07 -1.7047272e-06 -1.1604931e-06 7.1393093e-07 -0.0065387698 0 16915900 -0.0065387705 -0.0065387705 -6.9962071e-07 -1.6641084e-06 -1.132873e-06 6.981193e-07 -0.0065387705 0 16916000 -0.0065387712 -0.0065387712 -6.8265993e-07 -1.6245717e-06 -1.1059921e-06 6.8258407e-07 -0.0065387712 0 16916100 -0.0065387718 -0.0065387718 -6.6619646e-07 -1.5860861e-06 -1.079829e-06 6.6732577e-07 -0.0065387718 0 16916200 -0.0065387724 -0.0065387724 -6.5021337e-07 -1.5486215e-06 -1.0543629e-06 6.5234434e-07 -0.0065387724 0 16916300 -0.006538773 -0.006538773 -6.3469434e-07 -1.5121487e-06 -1.0295737e-06 6.3763936e-07 -0.006538773 0 16916400 -0.0065387736 -0.0065387736 -6.1962373e-07 -1.4766393e-06 -1.0054418e-06 6.2320987e-07 -0.0065387736 0 16916500 -0.0065387742 -0.0065387742 -6.049865e-07 -1.4420658e-06 -9.8194821e-07 6.0905456e-07 -0.0065387742 0 16916600 -0.0065387748 -0.0065387748 -5.9076817e-07 -1.4084017e-06 -9.5907462e-07 5.9517178e-07 -0.0065387748 0 16916700 -0.0065387753 -0.0065387753 -5.7695482e-07 -1.3756208e-06 -9.3680315e-07 5.8155953e-07 -0.0065387753 0 16916800 -0.0065387758 -0.0065387758 -5.6353308e-07 -1.3436982e-06 -9.1511655e-07 5.6821555e-07 -0.0065387758 0 16916900 -0.0065387764 -0.0065387764 -5.5049006e-07 -1.3126095e-06 -8.9399803e-07 5.5513731e-07 -0.0065387764 0 16917000 -0.0065387769 -0.0065387769 -5.3781335e-07 -1.2823308e-06 -8.734313e-07 5.4232207e-07 -0.0065387769 0 16917100 -0.0065387774 -0.0065387774 -5.2549105e-07 -1.2528394e-06 -8.5340062e-07 5.2976685e-07 -0.0065387774 0 16917200 -0.0065387779 -0.0065387779 -5.1351164e-07 -1.2241128e-06 -8.3389067e-07 5.1746852e-07 -0.0065387779 0 16917300 -0.0065387784 -0.0065387784 -5.0186406e-07 -1.1961294e-06 -8.1488658e-07 5.054238e-07 -0.0065387784 0 16917400 -0.0065387788 -0.0065387788 -4.9053767e-07 -1.1688683e-06 -7.9637399e-07 4.9362925e-07 -0.0065387788 0 16917500 -0.0065387793 -0.0065387793 -4.7952217e-07 -1.1423089e-06 -7.7833889e-07 4.8208132e-07 -0.0065387793 0 16917600 -0.0065387798 -0.0065387798 -4.6880769e-07 -1.1164316e-06 -7.6076777e-07 4.7077636e-07 -0.0065387798 0 16917700 -0.0065387802 -0.0065387802 -4.5838467e-07 -1.0912172e-06 -7.4364744e-07 4.5971062e-07 -0.0065387802 0 16917800 -0.0065387807 -0.0065387807 -4.4824394e-07 -1.0666469e-06 -7.2696516e-07 4.488803e-07 -0.0065387807 0 16917900 -0.0065387811 -0.0065387811 -4.3837661e-07 -1.0427028e-06 -7.1070856e-07 4.3828154e-07 -0.0065387811 0 16918000 -0.0065387815 -0.0065387815 -4.2877414e-07 -1.0193672e-06 -6.9486564e-07 4.2791041e-07 -0.0065387815 0 16918100 -0.0065387819 -0.0065387819 -4.1942828e-07 -9.9662305e-07 -6.7942473e-07 4.1776296e-07 -0.0065387819 0 16918200 -0.0065387823 -0.0065387823 -4.1033108e-07 -9.744539e-07 -6.6437455e-07 4.0783522e-07 -0.0065387823 0 16918300 -0.0065387827 -0.0065387827 -4.0147486e-07 -9.5284364e-07 -6.4970412e-07 3.9812319e-07 -0.0065387827 0 16918400 -0.0065387831 -0.0065387831 -3.928522e-07 -9.3177667e-07 -6.354028e-07 3.8862288e-07 -0.0065387831 0 16918500 -0.0065387835 -0.0065387835 -3.8445595e-07 -9.1123787e-07 -6.2146026e-07 3.7933028e-07 -0.0065387835 0 16918600 -0.0065387839 -0.0065387839 -3.7627922e-07 -8.9121258e-07 -6.0786649e-07 3.7024142e-07 -0.0065387839 0 16918700 -0.0065387843 -0.0065387843 -3.6831532e-07 -8.7168651e-07 -5.9461176e-07 3.613523e-07 -0.0065387843 0 16918800 -0.0065387847 -0.0065387847 -3.6055782e-07 -8.5264583e-07 -5.8168663e-07 3.5265899e-07 -0.0065387847 0 16918900 -0.006538785 -0.006538785 -3.5300052e-07 -8.3407711e-07 -5.6908196e-07 3.4415752e-07 -0.006538785 0 16919000 -0.0065387854 -0.0065387854 -3.4563738e-07 -8.1596731e-07 -5.5678884e-07 3.3584402e-07 -0.0065387854 0 16919100 -0.0065387858 -0.0065387858 -3.384626e-07 -7.9830377e-07 -5.4479866e-07 3.2771461e-07 -0.0065387858 0 16919200 -0.0065387861 -0.0065387861 -3.314706e-07 -7.8107419e-07 -5.3310305e-07 3.1976545e-07 -0.0065387861 0 16919300 -0.0065387865 -0.0065387865 -3.2465592e-07 -7.6426664e-07 -5.2169388e-07 3.1199277e-07 -0.0065387865 0 16919400 -0.0065387868 -0.0065387868 -3.1801333e-07 -7.4786954e-07 -5.1056327e-07 3.0439281e-07 -0.0065387868 0 16919500 -0.0065387871 -0.0065387871 -3.1153778e-07 -7.3187164e-07 -4.9970356e-07 2.9696187e-07 -0.0065387871 0 16919600 -0.0065387875 -0.0065387875 -3.0522435e-07 -7.1626202e-07 -4.8910731e-07 2.896963e-07 -0.0065387875 0 16919700 -0.0065387878 -0.0065387878 -2.990683e-07 -7.0103008e-07 -4.7876733e-07 2.8259251e-07 -0.0065387878 0 16919800 -0.0065387881 -0.0065387881 -2.9306507e-07 -6.8616553e-07 -4.6867661e-07 2.7564692e-07 -0.0065387881 0 16919900 -0.0065387885 -0.0065387885 -2.8721021e-07 -6.7165837e-07 -4.5882835e-07 2.6885608e-07 -0.0065387885 0 16920000 -0.0065387888 -0.0065387888 -2.8149943e-07 -6.5749889e-07 -4.4921594e-07 2.6221654e-07 -0.0065387888 0 16920100 -0.0065387891 -0.0065387891 -2.759286e-07 -6.4367768e-07 -4.3983301e-07 2.557249e-07 -0.0065387891 0 16920200 -0.0065387894 -0.0065387894 -2.7049368e-07 -6.3018559e-07 -4.3067331e-07 2.4937785e-07 -0.0065387894 0 16920300 -0.0065387897 -0.0065387897 -2.6519081e-07 -6.1701372e-07 -4.2173082e-07 2.4317212e-07 -0.0065387897 0 16920400 -0.00653879 -0.00653879 -2.600162e-07 -6.0415344e-07 -4.1299966e-07 2.3710451e-07 -0.00653879 0 16920500 -0.0065387903 -0.0065387903 -2.5496622e-07 -5.9159638e-07 -4.0447415e-07 2.3117186e-07 -0.0065387903 0 16920600 -0.0065387906 -0.0065387906 -2.5003736e-07 -5.793344e-07 -3.9614876e-07 2.2537109e-07 -0.0065387906 0 16920700 -0.0065387909 -0.0065387909 -2.4522619e-07 -5.6735961e-07 -3.8801813e-07 2.1969917e-07 -0.0065387909 0 16920800 -0.0065387912 -0.0065387912 -2.4052941e-07 -5.5566431e-07 -3.8007703e-07 2.1415312e-07 -0.0065387912 0 16920900 -0.0065387915 -0.0065387915 -2.3594382e-07 -5.4424106e-07 -3.7232042e-07 2.0873003e-07 -0.0065387915 0 16921000 -0.0065387918 -0.0065387918 -2.3146631e-07 -5.3308262e-07 -3.6474338e-07 2.0342706e-07 -0.0065387918 0 16921100 -0.0065387921 -0.0065387921 -2.2709388e-07 -5.2218193e-07 -3.5734111e-07 1.982414e-07 -0.0065387921 0 16921200 -0.0065387924 -0.0065387924 -2.2282363e-07 -5.115322e-07 -3.5010901e-07 1.9317032e-07 -0.0065387924 0 16921300 -0.0065387927 -0.0065387927 -2.1865274e-07 -5.0112677e-07 -3.4304256e-07 1.8821112e-07 -0.0065387927 0 16921400 -0.0065387929 -0.0065387929 -2.1457847e-07 -4.9095922e-07 -3.3613739e-07 1.833612e-07 -0.0065387929 0 16921500 -0.0065387932 -0.0065387932 -2.1059816e-07 -4.8102324e-07 -3.2938925e-07 1.78618e-07 -0.0065387932 0 16921600 -0.0065387935 -0.0065387935 -2.0670928e-07 -4.713128e-07 -3.2279402e-07 1.7397899e-07 -0.0065387935 0 16921700 -0.0065387938 -0.0065387938 -2.029093e-07 -4.6182194e-07 -3.1634768e-07 1.6944173e-07 -0.0065387938 0 16921800 -0.006538794 -0.006538794 -1.9919582e-07 -4.5254494e-07 -3.1004634e-07 1.6500381e-07 -0.006538794 0 16921900 -0.0065387943 -0.0065387943 -1.9556652e-07 -4.4347624e-07 -3.0388622e-07 1.6066289e-07 -0.0065387943 0 16922000 -0.0065387946 -0.0065387946 -1.9201913e-07 -4.3461042e-07 -2.9786365e-07 1.5641666e-07 -0.0065387946 0 16922100 -0.0065387948 -0.0065387948 -1.8855144e-07 -4.2594217e-07 -2.9197504e-07 1.5226289e-07 -0.0065387948 0 16922200 -0.0065387951 -0.0065387951 -1.8516131e-07 -4.1746641e-07 -2.8621693e-07 1.481994e-07 -0.0065387951 0 16922300 -0.0065387954 -0.0065387954 -1.8184668e-07 -4.0917814e-07 -2.8058595e-07 1.4422405e-07 -0.0065387954 0 16922400 -0.0065387956 -0.0065387956 -1.7860556e-07 -4.0107258e-07 -2.7507883e-07 1.4033472e-07 -0.0065387956 0 16922500 -0.0065387959 -0.0065387959 -1.7543598e-07 -3.9314497e-07 -2.6969237e-07 1.365294e-07 -0.0065387959 0 16922600 -0.0065387961 -0.0065387961 -1.7233607e-07 -3.8539079e-07 -2.644235e-07 1.3280608e-07 -0.0065387961 0 16922654 -0.0065387963 -0.0065387963 -1.7069043e-07 -3.8127407e-07 -2.6162613e-07 1.308289e-07 -0.0065387963 0 Loop time of 44.1252 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653872833647 -0.00653879625577 -0.0065387962583 Force two-norm initial, final = 2.14941e-05 1.59032e-06 Force max component initial, final = 2.04986e-05 2.85054e-07 Final line search alpha, max atom move = 1 2.85054e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.24 | 40.24 | 40.24 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97295 | 0.97295 | 0.97295 | 0.0 | 2.20 Output | 0.024043 | 0.024043 | 0.024043 | 0.0 | 0.05 Modify | 0.051993 | 0.051993 | 0.051993 | 0.0 | 0.12 Other | | 2.836 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16922654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16922654 -0.0065407574 -0.0065407574 -0.0028862637 0.0017279286 -0.00030936214 -0.010077358 -0.0065407574 0 16922700 -0.0065407635 -0.0065407635 -6.6211734e-06 0.00016011188 2.6547204e-05 -0.0002065226 -0.0065407635 0 16922800 -0.006540767 -0.006540767 -2.2071259e-06 -4.2044732e-06 -3.5618479e-06 1.1449435e-06 -0.006540767 0 16922900 -0.0065407704 -0.0065407704 -2.1442076e-06 -4.3264323e-06 -3.3368733e-06 1.2306827e-06 -0.0065407704 0 16923000 -0.0065407737 -0.0065407737 -2.0836825e-06 -4.2232578e-06 -3.2559246e-06 1.2281348e-06 -0.0065407737 0 16923100 -0.0065407768 -0.0065407768 -2.0252938e-06 -4.1223223e-06 -3.1776536e-06 1.2240944e-06 -0.0065407768 0 16923200 -0.0065407797 -0.0065407797 -1.9689513e-06 -4.0240778e-06 -3.1015037e-06 1.2187275e-06 -0.0065407797 0 16923300 -0.0065407825 -0.0065407825 -1.9145693e-06 -3.9284506e-06 -3.0274121e-06 1.212155e-06 -0.0065407825 0 16923400 -0.0065407852 -0.0065407852 -1.8620661e-06 -3.8353676e-06 -2.9553197e-06 1.2044892e-06 -0.0065407852 0 16923500 -0.0065407878 -0.0065407878 -1.811364e-06 -3.7447579e-06 -2.8851689e-06 1.1958347e-06 -0.0065407878 0 16923600 -0.0065407903 -0.0065407903 -1.7623893e-06 -3.6565525e-06 -2.8169038e-06 1.1862884e-06 -0.0065407903 0 16923700 -0.0065407927 -0.0065407927 -1.7150716e-06 -3.5706845e-06 -2.7504706e-06 1.1759403e-06 -0.0065407927 0 16923800 -0.006540795 -0.006540795 -1.6693438e-06 -3.4870889e-06 -2.6858166e-06 1.1648742e-06 -0.006540795 0 16923900 -0.0065407972 -0.0065407972 -1.625142e-06 -3.4057023e-06 -2.6228912e-06 1.1531674e-06 -0.0065407972 0 16924000 -0.0065407993 -0.0065407993 -1.5824056e-06 -3.3264635e-06 -2.561645e-06 1.1408917e-06 -0.0065407993 0 16924100 -0.0065408013 -0.0065408013 -1.5410763e-06 -3.2493127e-06 -2.5020301e-06 1.1281138e-06 -0.0065408013 0 16924200 -0.0065408032 -0.0065408032 -1.501099e-06 -3.1741919e-06 -2.4440001e-06 1.1148952e-06 -0.0065408032 0 16924300 -0.0065408051 -0.0065408051 -1.4624207e-06 -3.101045e-06 -2.3875101e-06 1.101293e-06 -0.0065408051 0 16924400 -0.0065408069 -0.0065408069 -1.4249912e-06 -3.029817e-06 -2.3325164e-06 1.0873598e-06 -0.0065408069 0 16924500 -0.0065408086 -0.0065408086 -1.3887624e-06 -2.9604548e-06 -2.2789765e-06 1.0731443e-06 -0.0065408086 0 16924600 -0.0065408103 -0.0065408103 -1.3536882e-06 -2.8929068e-06 -2.2268494e-06 1.0586915e-06 -0.0065408103 0 16924700 -0.0065408119 -0.0065408119 -1.319725e-06 -2.8271227e-06 -2.1760951e-06 1.0440428e-06 -0.0065408119 0 16924800 -0.0065408134 -0.0065408134 -1.2868307e-06 -2.7630536e-06 -2.1266749e-06 1.0292364e-06 -0.0065408134 0 16924900 -0.0065408149 -0.0065408149 -1.2549653e-06 -2.7006522e-06 -2.0785511e-06 1.0143075e-06 -0.0065408149 0 16925000 -0.0065408163 -0.0065408163 -1.2240904e-06 -2.6398723e-06 -2.0316874e-06 9.9928837e-07 -0.0065408163 0 16925100 -0.0065408177 -0.0065408177 -1.1941696e-06 -2.5806692e-06 -1.9860482e-06 9.8420874e-07 -0.0065408177 0 16925200 -0.006540819 -0.006540819 -1.1651675e-06 -2.5229992e-06 -1.9415992e-06 9.6909584e-07 -0.006540819 0 16925300 -0.0065408203 -0.0065408203 -1.1370509e-06 -2.4668202e-06 -1.898307e-06 9.5397461e-07 -0.0065408203 0 16925400 -0.0065408215 -0.0065408215 -1.1097874e-06 -2.4120909e-06 -1.8561392e-06 9.3886786e-07 -0.0065408215 0 16925500 -0.0065408227 -0.0065408227 -1.0833464e-06 -2.3587714e-06 -1.8150643e-06 9.2379645e-07 -0.0065408227 0 16925600 -0.0065408239 -0.0065408239 -1.0576984e-06 -2.3068229e-06 -1.7750518e-06 9.0877933e-07 -0.0065408239 0 16925700 -0.006540825 -0.006540825 -1.0328152e-06 -2.2562075e-06 -1.7360719e-06 8.9383381e-07 -0.006540825 0 16925800 -0.0065408261 -0.0065408261 -1.0086697e-06 -2.2068888e-06 -1.698096e-06 8.7897555e-07 -0.0065408261 0 16925900 -0.0065408272 -0.0065408272 -9.8523604e-07 -2.1588309e-06 -1.661096e-06 8.6421874e-07 -0.0065408272 0 16926000 -0.0065408282 -0.0065408282 -9.6248926e-07 -2.1119992e-06 -1.6250447e-06 8.4957619e-07 -0.0065408282 0 16926100 -0.0065408292 -0.0065408292 -9.4040553e-07 -2.0663601e-06 -1.5899159e-06 8.3505948e-07 -0.0065408292 0 16926200 -0.0065408301 -0.0065408301 -9.1896196e-07 -2.0218809e-06 -1.5556839e-06 8.2067892e-07 -0.0065408301 0 16926300 -0.0065408311 -0.0065408311 -8.9813657e-07 -1.9785297e-06 -1.5223238e-06 8.0644378e-07 -0.0065408311 0 16926400 -0.006540832 -0.006540832 -8.7790826e-07 -1.9362756e-06 -1.4898115e-06 7.9236229e-07 -0.006540832 0 16926500 -0.0065408328 -0.0065408328 -8.5825678e-07 -1.8950886e-06 -1.4581235e-06 7.7844173e-07 -0.0065408328 0 16926600 -0.0065408337 -0.0065408337 -8.3916268e-07 -1.8549395e-06 -1.427237e-06 7.6468851e-07 -0.0065408337 0 16926700 -0.0065408345 -0.0065408345 -8.2060723e-07 -1.8157999e-06 -1.39713e-06 7.5110825e-07 -0.0065408345 0 16926800 -0.0065408353 -0.0065408353 -8.0257248e-07 -1.7776423e-06 -1.3677809e-06 7.3770576e-07 -0.0065408353 0 16926900 -0.0065408361 -0.0065408361 -7.8504115e-07 -1.7404398e-06 -1.3391688e-06 7.2448523e-07 -0.0065408361 0 16927000 -0.0065408369 -0.0065408369 -7.6799664e-07 -1.7041665e-06 -1.3112736e-06 7.1145017e-07 -0.0065408369 0 16927100 -0.0065408376 -0.0065408376 -7.5142296e-07 -1.668797e-06 -1.2840754e-06 6.9860349e-07 -0.0065408376 0 16927200 -0.0065408383 -0.0065408383 -7.3530474e-07 -1.6343066e-06 -1.2575552e-06 6.8594761e-07 -0.0065408383 0 16927300 -0.006540839 -0.006540839 -7.1962721e-07 -1.6006716e-06 -1.2316944e-06 6.7348437e-07 -0.006540839 0 16927400 -0.0065408397 -0.0065408397 -7.0437612e-07 -1.5678686e-06 -1.206475e-06 6.6121524e-07 -0.0065408397 0 16927500 -0.0065408404 -0.0065408404 -6.8953776e-07 -1.5358751e-06 -1.1818794e-06 6.4914118e-07 -0.0065408404 0 16927600 -0.006540841 -0.006540841 -6.7509896e-07 -1.5046692e-06 -1.1578905e-06 6.3726284e-07 -0.006540841 0 16927700 -0.0065408417 -0.0065408417 -6.6104699e-07 -1.4742295e-06 -1.1344919e-06 6.2558046e-07 -0.0065408417 0 16927800 -0.0065408423 -0.0065408423 -6.4736961e-07 -1.4445353e-06 -1.1116675e-06 6.1409398e-07 -0.0065408423 0 16927900 -0.0065408429 -0.0065408429 -6.3405505e-07 -1.4155664e-06 -1.0894017e-06 6.0280301e-07 -0.0065408429 0 16928000 -0.0065408435 -0.0065408435 -6.210919e-07 -1.3873033e-06 -1.0676793e-06 5.9170694e-07 -0.0065408435 0 16928100 -0.0065408441 -0.0065408441 -6.0846922e-07 -1.359727e-06 -1.0464856e-06 5.808049e-07 -0.0065408441 0 16928200 -0.0065408446 -0.0065408446 -5.9617645e-07 -1.3328189e-06 -1.0258062e-06 5.7009577e-07 -0.0065408446 0 16928300 -0.0065408452 -0.0065408452 -5.842034e-07 -1.3065611e-06 -1.0056273e-06 5.5957823e-07 -0.0065408452 0 16928400 -0.0065408457 -0.0065408457 -5.7254022e-07 -1.2809362e-06 -9.8593534e-07 5.4925081e-07 -0.0065408457 0 16928500 -0.0065408462 -0.0065408462 -5.6117746e-07 -1.255927e-06 -9.6671721e-07 5.3911186e-07 -0.0065408462 0 16928600 -0.0065408468 -0.0065408468 -5.5010595e-07 -1.2315173e-06 -9.4796013e-07 5.2915955e-07 -0.0065408468 0 16928700 -0.0065408473 -0.0065408473 -5.3931685e-07 -1.2076908e-06 -9.2965174e-07 5.1939197e-07 -0.0065408473 0 16928800 -0.0065408478 -0.0065408478 -5.2880167e-07 -1.1844321e-06 -9.1177999e-07 5.0980704e-07 -0.0065408478 0 16928900 -0.0065408483 -0.0065408483 -5.1855214e-07 -1.1617259e-06 -8.9433318e-07 5.0040265e-07 -0.0065408483 0 16929000 -0.0065408487 -0.0065408487 -5.0856035e-07 -1.1395576e-06 -8.7729995e-07 4.911765e-07 -0.0065408487 0 16929100 -0.0065408492 -0.0065408492 -4.9881859e-07 -1.1179128e-06 -8.6066924e-07 4.821263e-07 -0.0065408492 0 16929200 -0.0065408497 -0.0065408497 -4.8931947e-07 -1.0967777e-06 -8.4443033e-07 4.7324963e-07 -0.0065408497 0 16929300 -0.0065408501 -0.0065408501 -4.8005582e-07 -1.0761387e-06 -8.2857279e-07 4.6454403e-07 -0.0065408501 0 16929400 -0.0065408505 -0.0065408505 -4.7102071e-07 -1.0559827e-06 -8.1308648e-07 4.5600702e-07 -0.0065408505 0 16929500 -0.006540851 -0.006540851 -4.6220746e-07 -1.0362968e-06 -7.9796155e-07 4.4763601e-07 -0.006540851 0 16929600 -0.0065408514 -0.0065408514 -4.5360961e-07 -1.0170688e-06 -7.8318844e-07 4.3942843e-07 -0.0065408514 0 16929700 -0.0065408518 -0.0065408518 -4.4522087e-07 -9.9828647e-07 -7.6875783e-07 4.3138168e-07 -0.0065408518 0 16929800 -0.0065408522 -0.0065408522 -4.3703524e-07 -9.7993814e-07 -7.546607e-07 4.2349311e-07 -0.0065408522 0 16929900 -0.0065408526 -0.0065408526 -4.2904686e-07 -9.6201239e-07 -7.4088826e-07 4.1576008e-07 -0.0065408526 0 16930000 -0.006540853 -0.006540853 -4.2125007e-07 -9.4449815e-07 -7.2743197e-07 4.0817991e-07 -0.006540853 0 16930100 -0.0065408534 -0.0065408534 -4.1363939e-07 -9.2738462e-07 -7.1428352e-07 4.0074998e-07 -0.0065408534 0 16930200 -0.0065408538 -0.0065408538 -4.0620954e-07 -9.1066135e-07 -7.0143486e-07 3.934676e-07 -0.0065408538 0 16930300 -0.0065408542 -0.0065408542 -3.9895539e-07 -8.9431813e-07 -6.8887814e-07 3.8633011e-07 -0.0065408542 0 16930400 -0.0065408545 -0.0065408545 -3.9187199e-07 -8.7834509e-07 -6.7660575e-07 3.7933486e-07 -0.0065408545 0 16930500 -0.0065408549 -0.0065408549 -3.8495455e-07 -8.6273259e-07 -6.6461028e-07 3.7247922e-07 -0.0065408549 0 16930600 -0.0065408553 -0.0065408553 -3.781984e-07 -8.4747127e-07 -6.5288452e-07 3.6576059e-07 -0.0065408553 0 16930700 -0.0065408556 -0.0065408556 -3.7159906e-07 -8.3255204e-07 -6.4142148e-07 3.5917633e-07 -0.0065408556 0 16930800 -0.006540856 -0.006540856 -3.6515219e-07 -8.1796605e-07 -6.3021437e-07 3.5272386e-07 -0.006540856 0 16930900 -0.0065408563 -0.0065408563 -3.5885354e-07 -8.0370471e-07 -6.1925656e-07 3.4640064e-07 -0.0065408563 0 16931000 -0.0065408566 -0.0065408566 -3.5269905e-07 -7.8975965e-07 -6.0854162e-07 3.4020413e-07 -0.0065408566 0 16931100 -0.006540857 -0.006540857 -3.4668474e-07 -7.7612275e-07 -5.980633e-07 3.3413183e-07 -0.006540857 0 16931200 -0.0065408573 -0.0065408573 -3.4080679e-07 -7.6278609e-07 -5.8781552e-07 3.2818124e-07 -0.0065408573 0 16931300 -0.0065408576 -0.0065408576 -3.3506149e-07 -7.4974201e-07 -5.7779239e-07 3.2234991e-07 -0.0065408576 0 16931400 -0.0065408579 -0.0065408579 -3.2944524e-07 -7.3698301e-07 -5.6798815e-07 3.1663544e-07 -0.0065408579 0 16931500 -0.0065408582 -0.0065408582 -3.2395454e-07 -7.2450183e-07 -5.5839721e-07 3.1103543e-07 -0.0065408582 0 16931600 -0.0065408585 -0.0065408585 -3.1858601e-07 -7.1229142e-07 -5.4901415e-07 3.0554753e-07 -0.0065408585 0 16931700 -0.0065408588 -0.0065408588 -3.1333638e-07 -7.0034489e-07 -5.3983369e-07 3.0016943e-07 -0.0065408588 0 16931800 -0.0065408591 -0.0065408591 -3.0820247e-07 -6.8865556e-07 -5.308507e-07 2.9489884e-07 -0.0065408591 0 16931900 -0.0065408594 -0.0065408594 -3.0318119e-07 -6.7721693e-07 -5.2206016e-07 2.8973352e-07 -0.0065408594 0 16932000 -0.0065408597 -0.0065408597 -2.9826955e-07 -6.6602268e-07 -5.1345723e-07 2.8467126e-07 -0.0065408597 0 16932100 -0.00654086 -0.00654086 -2.9346466e-07 -6.5506666e-07 -5.050372e-07 2.7970988e-07 -0.00654086 0 16932200 -0.0065408603 -0.0065408603 -2.8876371e-07 -6.443429e-07 -4.9679546e-07 2.7484723e-07 -0.0065408603 0 16932300 -0.0065408606 -0.0065408606 -2.8416396e-07 -6.3384557e-07 -4.8872755e-07 2.7008124e-07 -0.0065408606 0 16932400 -0.0065408609 -0.0065408609 -2.7966277e-07 -6.2356902e-07 -4.8082913e-07 2.6540983e-07 -0.0065408609 0 16932500 -0.0065408611 -0.0065408611 -2.7525757e-07 -6.1350774e-07 -4.7309596e-07 2.6083098e-07 -0.0065408611 0 16932600 -0.0065408614 -0.0065408614 -2.7094588e-07 -6.0365639e-07 -4.6552394e-07 2.5634268e-07 -0.0065408614 0 16932654 -0.0065408615 -0.0065408615 -2.6865559e-07 -5.9842211e-07 -4.6150064e-07 2.5395598e-07 -0.0065408615 0 Loop time of 43.9325 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654075736524 -0.00654086153403 -0.00654086153668 Force two-norm initial, final = 2.77629e-05 1.62977e-06 Force max component initial, final = 2.66804e-05 2.73024e-07 Final line search alpha, max atom move = 1 2.73024e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.325 | 39.325 | 39.325 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1487 | 1.1487 | 1.1487 | 0.0 | 2.61 Output | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.01 Modify | 0.088543 | 0.088543 | 0.088543 | 0.0 | 0.20 Other | | 3.366 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16932654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16932654 -0.0065435092 -0.0065435092 -0.0038729368 0.0016222941 -0.00093788125 -0.012303223 -0.0065435092 0 16932700 -0.0065435183 -0.0065435183 -8.5694954e-06 0.00019531554 2.4355409e-05 -0.00024537943 -0.0065435183 0 16932800 -0.0065435238 -0.0065435238 -2.7884917e-06 -4.5338709e-06 -4.6086023e-06 7.7699817e-07 -0.0065435238 0 16932900 -0.0065435292 -0.0065435292 -2.7098751e-06 -4.7139791e-06 -4.3221604e-06 9.0651433e-07 -0.0065435292 0 16933000 -0.0065435342 -0.0065435342 -2.63427e-06 -4.6076418e-06 -4.2231306e-06 9.2796252e-07 -0.0065435342 0 16933100 -0.0065435391 -0.0065435391 -2.5613665e-06 -4.5033767e-06 -4.1272849e-06 9.4656201e-07 -0.0065435391 0 16933200 -0.0065435438 -0.0065435438 -2.4910487e-06 -4.4017881e-06 -4.0339206e-06 9.6256256e-07 -0.0065435438 0 16933300 -0.0065435483 -0.0065435483 -2.4232061e-06 -4.302805e-06 -3.9429675e-06 9.7615431e-07 -0.0065435483 0 16933400 -0.0065435525 -0.0065435525 -2.3577338e-06 -4.206357e-06 -3.8543593e-06 9.8751504e-07 -0.0065435525 0 16933500 -0.0065435567 -0.0065435567 -2.2945321e-06 -4.1123755e-06 -3.7680318e-06 9.9681109e-07 -0.0065435567 0 16933600 -0.0065435606 -0.0065435606 -2.2335061e-06 -4.0207939e-06 -3.6839225e-06 1.004198e-06 -0.0065435606 0 16933700 -0.0065435644 -0.0065435644 -2.1745657e-06 -3.9315476e-06 -3.6019707e-06 1.0098212e-06 -0.0065435644 0 16933800 -0.006543568 -0.006543568 -2.1176249e-06 -3.8445737e-06 -3.5221177e-06 1.0138167e-06 -0.006543568 0 16933900 -0.0065435715 -0.0065435715 -2.0626019e-06 -3.759811e-06 -3.4443062e-06 1.0163115e-06 -0.0065435715 0 16934000 -0.0065435749 -0.0065435749 -2.0094189e-06 -3.6772002e-06 -3.3684808e-06 1.0174243e-06 -0.0065435749 0 16934100 -0.0065435781 -0.0065435781 -1.9580017e-06 -3.5966836e-06 -3.2945875e-06 1.0172661e-06 -0.0065435781 0 16934200 -0.0065435812 -0.0065435812 -1.9082795e-06 -3.518205e-06 -3.2225739e-06 1.0159403e-06 -0.0065435812 0 16934300 -0.0065435842 -0.0065435842 -1.8601851e-06 -3.4417099e-06 -3.1523892e-06 1.0135439e-06 -0.0065435842 0 16934400 -0.0065435871 -0.0065435871 -1.8136541e-06 -3.3671452e-06 -3.0839839e-06 1.0101669e-06 -0.0065435871 0 16934500 -0.0065435898 -0.0065435898 -1.7686252e-06 -3.2944593e-06 -3.0173099e-06 1.0058936e-06 -0.0065435898 0 16934600 -0.0065435925 -0.0065435925 -1.72504e-06 -3.223602e-06 -2.9523205e-06 1.0008026e-06 -0.0065435925 0 16934700 -0.0065435951 -0.0065435951 -1.6828426e-06 -3.1545246e-06 -2.8889704e-06 9.9496716e-07 -0.0065435951 0 16934800 -0.0065435976 -0.0065435976 -1.6419798e-06 -3.0871796e-06 -2.8272154e-06 9.8845553e-07 -0.0065435976 0 16934900 -0.0065436 -0.0065436 -1.6024007e-06 -3.0215208e-06 -2.7670127e-06 9.8133135e-07 -0.0065436 0 16935000 -0.0065436023 -0.0065436023 -1.5640566e-06 -2.9575033e-06 -2.7083205e-06 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-2.2417353e-06 8.876027e-07 -0.0065436199 0 16936000 -0.0065436216 -0.0065436216 -1.2392623e-06 -2.3985601e-06 -2.1960949e-06 8.7686804e-07 -0.0065436216 0 16936100 -0.0065436232 -0.0065436232 -1.211842e-06 -2.3499616e-06 -2.1515761e-06 8.6601172e-07 -0.0065436232 0 16936200 -0.0065436247 -0.0065436247 -1.1852144e-06 -2.3025522e-06 -2.108149e-06 8.550579e-07 -0.0065436247 0 16936300 -0.0065436263 -0.0065436263 -1.1593521e-06 -2.2563004e-06 -2.0657848e-06 8.4402896e-07 -0.0065436263 0 16936400 -0.0065436277 -0.0065436277 -1.1342284e-06 -2.2111757e-06 -2.0244551e-06 8.3294547e-07 -0.0065436277 0 16936500 -0.0065436292 -0.0065436292 -1.1098182e-06 -2.1671484e-06 -1.9841325e-06 8.2182642e-07 -0.0065436292 0 16936600 -0.0065436306 -0.0065436306 -1.0860969e-06 -2.1241896e-06 -1.9447906e-06 8.1068929e-07 -0.0065436306 0 16936700 -0.0065436319 -0.0065436319 -1.0630414e-06 -2.0822712e-06 -1.9064032e-06 7.9955014e-07 -0.0065436319 0 16936800 -0.0065436332 -0.0065436332 -1.040629e-06 -2.0413658e-06 -1.8689451e-06 7.8842373e-07 -0.0065436332 0 16936900 -0.0065436345 -0.0065436345 -1.0188384e-06 -2.0014467e-06 -1.8323919e-06 7.7732357e-07 -0.0065436345 0 16937000 -0.0065436357 -0.0065436357 -9.9764863e-07 -1.9624882e-06 -1.7967197e-06 7.6626201e-07 -0.0065436357 0 16937100 -0.006543637 -0.006543637 -9.7703993e-07 -1.924465e-06 -1.7619052e-06 7.5525036e-07 -0.006543637 0 16937200 -0.0065436381 -0.0065436381 -9.5699314e-07 -1.8873525e-06 -1.7279259e-06 7.4429893e-07 -0.0065436381 0 16937300 -0.0065436393 -0.0065436393 -9.3748985e-07 -1.8511269e-06 -1.6947597e-06 7.3341709e-07 -0.0065436393 0 16937400 -0.0065436404 -0.0065436404 -9.1851237e-07 -1.815765e-06 -1.6623855e-06 7.2261331e-07 -0.0065436404 0 16937500 -0.0065436415 -0.0065436415 -9.000437e-07 -1.7812442e-06 -1.6307822e-06 7.1189529e-07 -0.0065436415 0 16937600 -0.0065436426 -0.0065436426 -8.8206744e-07 -1.7475425e-06 -1.5999298e-06 7.0126999e-07 -0.0065436426 0 16937700 -0.0065436436 -0.0065436436 -8.6456783e-07 -1.7146385e-06 -1.5698086e-06 6.9074361e-07 -0.0065436436 0 16937800 -0.0065436446 -0.0065436446 -8.4752969e-07 -1.6825115e-06 -1.5403994e-06 6.8032177e-07 -0.0065436446 0 16937900 -0.0065436456 -0.0065436456 -8.3093842e-07 -1.6511411e-06 -1.5116836e-06 6.7000941e-07 -0.0065436456 0 16938000 -0.0065436466 -0.0065436466 -8.1477996e-07 -1.6205077e-06 -1.4836431e-06 6.5981097e-07 -0.0065436466 0 16938100 -0.0065436475 -0.0065436475 -7.9904071e-07 -1.5905922e-06 -1.4562603e-06 6.4973034e-07 -0.0065436475 0 16938200 -0.0065436484 -0.0065436484 -7.8370765e-07 -1.5613758e-06 -1.4295181e-06 6.397709e-07 -0.0065436484 0 16938300 -0.0065436493 -0.0065436493 -7.6876817e-07 -1.5328404e-06 -1.4033998e-06 6.2993564e-07 -0.0065436493 0 16938400 -0.0065436502 -0.0065436502 -7.5421013e-07 -1.5049684e-06 -1.3778891e-06 6.2022707e-07 -0.0065436502 0 16938500 -0.0065436511 -0.0065436511 -7.4002185e-07 -1.4777425e-06 -1.3529703e-06 6.1064734e-07 -0.0065436511 0 16938600 -0.0065436519 -0.0065436519 -7.2619201e-07 -1.4511462e-06 -1.3286281e-06 6.0119825e-07 -0.0065436519 0 16938700 -0.0065436527 -0.0065436527 -7.1270976e-07 -1.425163e-06 -1.3048475e-06 5.9188124e-07 -0.0065436527 0 16938800 -0.0065436535 -0.0065436535 -6.9956459e-07 -1.3997772e-06 -1.2816141e-06 5.8269749e-07 -0.0065436535 0 16938900 -0.0065436543 -0.0065436543 -6.8674635e-07 -1.3749734e-06 -1.2589135e-06 5.7364786e-07 -0.0065436543 0 16939000 -0.0065436551 -0.0065436551 -6.7424527e-07 -1.3507366e-06 -1.2367322e-06 5.6473296e-07 -0.0065436551 0 16939100 -0.0065436558 -0.0065436558 -6.6205191e-07 -1.3270522e-06 -1.2150567e-06 5.5595318e-07 -0.0065436558 0 16939200 -0.0065436566 -0.0065436566 -6.5015714e-07 -1.3039061e-06 -1.193874e-06 5.4730865e-07 -0.0065436566 0 16939300 -0.0065436573 -0.0065436573 -6.3855216e-07 -1.2812843e-06 -1.1731715e-06 5.3879932e-07 -0.0065436573 0 16939400 -0.006543658 -0.006543658 -6.2722847e-07 -1.2591736e-06 -1.1529368e-06 5.3042497e-07 -0.006543658 0 16939500 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16940400 -0.0065436644 -0.0065436644 -5.2778378e-07 -1.0634627e-06 -9.7383739e-07 4.5394872e-07 -0.0065436644 0 16940500 -0.006543665 -0.006543665 -5.1906795e-07 -1.0461832e-06 -9.5802486e-07 4.470042e-07 -0.006543665 0 16940600 -0.0065436656 -0.0065436656 -5.1055095e-07 -1.0292791e-06 -9.425559e-07 4.4018213e-07 -0.0065436656 0 16940700 -0.0065436661 -0.0065436661 -5.0222728e-07 -1.012741e-06 -9.2742184e-07 4.3348097e-07 -0.0065436661 0 16940800 -0.0065436667 -0.0065436667 -4.9409161e-07 -9.9655968e-07 -9.126143e-07 4.2689913e-07 -0.0065436667 0 16940900 -0.0065436672 -0.0065436672 -4.8613879e-07 -9.8072626e-07 -8.9812509e-07 4.2043498e-07 -0.0065436672 0 16941000 -0.0065436677 -0.0065436677 -4.783638e-07 -9.6523204e-07 -8.8394625e-07 4.140869e-07 -0.0065436677 0 16941100 -0.0065436683 -0.0065436683 -4.7076181e-07 -9.5006854e-07 -8.7007005e-07 4.0785318e-07 -0.0065436683 0 16941200 -0.0065436688 -0.0065436688 -4.6332812e-07 -9.3522755e-07 -8.5648895e-07 4.0173214e-07 -0.0065436688 0 16941300 -0.0065436693 -0.0065436693 -4.5605819e-07 -9.2070106e-07 -8.431956e-07 3.9572207e-07 -0.0065436693 0 16941400 -0.0065436698 -0.0065436698 -4.4894763e-07 -9.0648125e-07 -8.3018288e-07 3.8982124e-07 -0.0065436698 0 16941500 -0.0065436703 -0.0065436703 -4.4199216e-07 -8.9256057e-07 -8.1744384e-07 3.8402792e-07 -0.0065436703 0 16941600 -0.0065436707 -0.0065436707 -4.3518764e-07 -8.7893159e-07 -8.049717e-07 3.7834036e-07 -0.0065436707 0 16941700 -0.0065436712 -0.0065436712 -4.2853008e-07 -8.6558716e-07 -7.9275991e-07 3.7275683e-07 -0.0065436712 0 16941800 -0.0065436717 -0.0065436717 -4.2201557e-07 -8.5252026e-07 -7.8080203e-07 3.6727557e-07 -0.0065436717 0 16941900 -0.0065436721 -0.0065436721 -4.1564035e-07 -8.3972407e-07 -7.6909183e-07 3.6189486e-07 -0.0065436721 0 16942000 -0.0065436726 -0.0065436726 -4.0940077e-07 -8.2719199e-07 -7.5762327e-07 3.5661296e-07 -0.0065436726 0 16942100 -0.006543673 -0.006543673 -4.0329328e-07 -8.1491754e-07 -7.4639041e-07 3.5142813e-07 -0.006543673 0 16942200 -0.0065436735 -0.0065436735 -3.9731443e-07 -8.0289444e-07 -7.3538751e-07 3.4633865e-07 -0.0065436735 0 16942300 -0.0065436739 -0.0065436739 -3.9146091e-07 -7.9111658e-07 -7.2460897e-07 3.4134282e-07 -0.0065436739 0 16942400 -0.0065436743 -0.0065436743 -3.8572946e-07 -7.79578e-07 -7.1404933e-07 3.3643895e-07 -0.0065436743 0 16942500 -0.0065436748 -0.0065436748 -3.8011695e-07 -7.6827289e-07 -7.0370331e-07 3.3162535e-07 -0.0065436748 0 16942600 -0.0065436752 -0.0065436752 -3.7462032e-07 -7.5719561e-07 -6.935657e-07 3.2690036e-07 -0.0065436752 0 16942654 -0.0065436754 -0.0065436754 -3.7169928e-07 -7.5130668e-07 -6.8817629e-07 3.2438512e-07 -0.0065436754 0 Loop time of 44.4198 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654350921708 -0.00654367538293 -0.006543675387 Force two-norm initial, final = 3.38129e-05 2.01854e-06 Force max component initial, final = 3.25656e-05 4.54937e-07 Final line search alpha, max atom move = 1 4.54937e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.013 | 40.013 | 40.013 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91943 | 0.91943 | 0.91943 | 0.0 | 2.07 Output | 0.044495 | 0.044495 | 0.044495 | 0.0 | 0.10 Modify | 0.052575 | 0.052575 | 0.052575 | 0.0 | 0.12 Other | | 3.39 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16942654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16942654 -0.0065465813 -0.0065465813 -0.0042092536 0.0021036995 -0.00086210234 -0.013869358 -0.0065465813 0 16942700 -0.0065465932 -0.0065465932 -9.4376547e-06 0.00022885461 2.6812995e-05 -0.00028398057 -0.0065465932 0 16942800 -0.0065466008 -0.0065466008 -3.1926734e-06 -4.2121636e-06 -5.5224078e-06 1.5655135e-07 -0.0065466008 0 16942900 -0.0065466081 -0.0065466081 -3.1038657e-06 -4.4561263e-06 -5.1881955e-06 3.3272459e-07 -0.0065466081 0 16943000 -0.0065466151 -0.0065466151 -3.0184833e-06 -4.3599866e-06 -5.0752691e-06 3.7980576e-07 -0.0065466151 0 16943100 -0.0065466218 -0.0065466218 -2.9361704e-06 -4.2654786e-06 -4.9658712e-06 4.2283866e-07 -0.0065466218 0 16943200 -0.0065466283 -0.0065466283 -2.8567939e-06 -4.1733418e-06 -4.8591824e-06 4.6214262e-07 -0.0065466283 0 16943300 -0.0065466345 -0.0065466345 -2.7802274e-06 -4.0835138e-06 -4.7551297e-06 4.9796135e-07 -0.0065466345 0 16943400 -0.0065466404 -0.0065466404 -2.7063509e-06 -3.9959324e-06 -4.6536438e-06 5.3052365e-07 -0.0065466404 0 16943500 -0.0065466461 -0.0065466461 -2.6350501e-06 -3.9105369e-06 -4.5546579e-06 5.6004445e-07 -0.0065466461 0 16943600 -0.0065466516 -0.0065466516 -2.5662166e-06 -3.8272687e-06 -4.4581065e-06 5.8672552e-07 -0.0065466516 0 16943700 -0.0065466569 -0.0065466569 -2.4997469e-06 -3.7460707e-06 -4.3639264e-06 6.1075634e-07 -0.0065466569 0 16943800 -0.006546662 -0.006546662 -2.4355429e-06 -3.6668876e-06 -4.272056e-06 6.323148e-07 -0.006546662 0 16943900 -0.0065466669 -0.0065466669 -2.373511e-06 -3.5896657e-06 -4.1824352e-06 6.5156786e-07 -0.0065466669 0 16944000 -0.0065466717 -0.0065466717 -2.3135622e-06 -3.514353e-06 -4.0950059e-06 6.6867233e-07 -0.0065466717 0 16944100 -0.0065466762 -0.0065466762 -2.2556115e-06 -3.4408986e-06 -4.0097113e-06 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-1.9867152e-06 6.2062798e-07 -0.006546772 0 16947800 -0.0065467735 -0.0065467735 -1.0039498e-06 -1.6734285e-06 -1.9515476e-06 6.1312663e-07 -0.0065467735 0 16947900 -0.0065467751 -0.0065467751 -9.8518171e-07 -1.6439793e-06 -1.9171809e-06 6.0561502e-07 -0.0065467751 0 16948000 -0.0065467765 -0.0065467765 -9.6689737e-07 -1.6152003e-06 -1.8835948e-06 5.9810299e-07 -0.0065467765 0 16948100 -0.006546778 -0.006546778 -9.4908161e-07 -1.5870746e-06 -1.8507699e-06 5.9059961e-07 -0.006546778 0 16948200 -0.0065467794 -0.0065467794 -9.3171978e-07 -1.5595857e-06 -1.8186869e-06 5.8311321e-07 -0.0065467794 0 16948300 -0.0065467808 -0.0065467808 -9.1479777e-07 -1.5327175e-06 -1.7873272e-06 5.7565145e-07 -0.0065467808 0 16948400 -0.0065467822 -0.0065467822 -8.98302e-07 -1.5064545e-06 -1.7566728e-06 5.6822134e-07 -0.0065467822 0 16948500 -0.0065467835 -0.0065467835 -8.8221937e-07 -1.4807814e-06 -1.726706e-06 5.6082929e-07 -0.0065467835 0 16948600 -0.0065467848 -0.0065467848 -8.6653723e-07 -1.4556833e-06 -1.6974096e-06 5.5348118e-07 -0.0065467848 0 16948700 -0.0065467861 -0.0065467861 -8.5124342e-07 -1.4311458e-06 -1.6687668e-06 5.4618232e-07 -0.0065467861 0 16948800 -0.0065467873 -0.0065467873 -8.363262e-07 -1.4071549e-06 -1.6407613e-06 5.3893759e-07 -0.0065467873 0 16948900 -0.0065467885 -0.0065467885 -8.2177425e-07 -1.3836969e-06 -1.6133772e-06 5.3175136e-07 -0.0065467885 0 16949000 -0.0065467897 -0.0065467897 -8.0757662e-07 -1.3607584e-06 -1.5865991e-06 5.2462762e-07 -0.0065467897 0 16949100 -0.0065467909 -0.0065467909 -7.9372278e-07 -1.3383264e-06 -1.5604119e-06 5.1756993e-07 -0.0065467909 0 16949200 -0.0065467921 -0.0065467921 -7.8020255e-07 -1.3163884e-06 -1.5348008e-06 5.1058152e-07 -0.0065467921 0 16949300 -0.0065467932 -0.0065467932 -7.6700611e-07 -1.2949319e-06 -1.5097516e-06 5.0366522e-07 -0.0065467932 0 16949400 -0.0065467943 -0.0065467943 -7.5412395e-07 -1.2739451e-06 -1.4852503e-06 4.968236e-07 -0.0065467943 0 16949500 -0.0065467954 -0.0065467954 -7.4154694e-07 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-0.006546819 -0.006546819 -4.909041e-07 -8.3691393e-07 -9.7504057e-07 3.392422e-07 -0.006546819 0 16952300 -0.0065468197 -0.0065468197 -4.8414559e-07 -8.2551329e-07 -9.6173354e-07 3.3481007e-07 -0.0065468197 0 16952400 -0.0065468204 -0.0065468204 -4.7752426e-07 -8.1433715e-07 -9.4868884e-07 3.3045321e-07 -0.0065468204 0 16952500 -0.0065468211 -0.0065468211 -4.7103667e-07 -8.0338025e-07 -9.359003e-07 3.2617053e-07 -0.0065468211 0 16952600 -0.0065468218 -0.0065468218 -4.646794e-07 -7.9263738e-07 -9.2336188e-07 3.2196105e-07 -0.0065468218 0 16952654 -0.0065468222 -0.0065468222 -4.6129951e-07 -7.8692345e-07 -9.1669305e-07 3.1971798e-07 -0.0065468222 0 Loop time of 44.1245 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654658132955 -0.00654682215282 -0.00654682215947 Force two-norm initial, final = 3.82395e-05 2.57822e-06 Force max component initial, final = 3.66994e-05 6.25994e-07 Final line search alpha, max atom move = 1 6.25994e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.939 | 39.939 | 39.939 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91429 | 0.91429 | 0.91429 | 0.0 | 2.07 Output | 0.0035427 | 0.0035427 | 0.0035427 | 0.0 | 0.01 Modify | 0.051865 | 0.051865 | 0.051865 | 0.0 | 0.12 Other | | 3.216 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16952654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16952654 -0.0065498989 -0.0065498989 -0.0043998894 0.0026245543 -0.00089556983 -0.014928653 -0.0065498989 0 16952700 -0.0065499131 -0.0065499131 -9.8868112e-06 0.00026376987 1.9498255e-05 -0.00031292856 -0.0065499131 0 16952800 -0.0065499227 -0.0065499227 -3.4194275e-06 -3.2916469e-06 -6.3606791e-06 -6.0595641e-07 -0.0065499227 0 16952900 -0.0065499318 -0.0065499318 -3.3254419e-06 -3.6234153e-06 -5.9650384e-06 -3.8787193e-07 -0.0065499318 0 16953000 -0.0065499406 -0.0065499406 -3.2351099e-06 -3.547583e-06 -5.8408531e-06 -3.1689352e-07 -0.0065499406 0 16953100 -0.0065499491 -0.0065499491 -3.1480448e-06 -3.4727215e-06 -5.7205033e-06 -2.5090947e-07 -0.0065499491 0 16953200 -0.0065499572 -0.0065499572 -3.064104e-06 -3.3997486e-06 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-0.0065502152 -0.0065502152 -5.6304991e-07 -7.3368981e-07 -1.21207e-06 2.5661007e-07 -0.0065502152 0 16962300 -0.0065502162 -0.0065502162 -5.5577722e-07 -7.2429411e-07 -1.1964151e-06 2.5337753e-07 -0.0065502162 0 16962400 -0.0065502173 -0.0065502173 -5.4864842e-07 -7.1507826e-07 -1.181061e-06 2.5019404e-07 -0.0065502173 0 16962500 -0.0065502183 -0.0065502183 -5.4165991e-07 -7.0603809e-07 -1.166001e-06 2.4705936e-07 -0.0065502183 0 16962600 -0.0065502193 -0.0065502193 -5.3480816e-07 -6.9716957e-07 -1.1512282e-06 2.4397324e-07 -0.0065502193 0 16962654 -0.0065502199 -0.0065502199 -5.3116388e-07 -6.9245054e-07 -1.1433679e-06 2.4232682e-07 -0.0065502199 0 Loop time of 44.0936 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654989885719 -0.0065502198794 -0.00655021988954 Force two-norm initial, final = 4.13744e-05 3.18311e-06 Force max component initial, final = 3.94884e-05 7.80546e-07 Final line search alpha, max atom move = 1 7.80546e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0824 | 1.0824 | 1.0824 | 0.0 | 2.45 Output | 0.040308 | 0.040308 | 0.040308 | 0.0 | 0.09 Modify | 0.031624 | 0.031624 | 0.031624 | 0.0 | 0.07 Other | | 3.369 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16962654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16962654 -0.00655358 -0.00655358 -0.0047485431 0.0021171583 -0.00087647687 -0.015486311 -0.00655358 0 16962700 -0.0065535955 -0.0065535955 -1.0299294e-05 0.00025360656 3.8524833e-05 -0.00032302928 -0.0065535955 0 16962800 -0.0065536066 -0.0065536066 -3.4589433e-06 -2.0461216e-06 -6.9741901e-06 -1.3565182e-06 -0.0065536066 0 16962900 -0.0065536173 -0.0065536173 -3.3647171e-06 -2.3686636e-06 -6.6139404e-06 -1.1115471e-06 -0.0065536173 0 16963000 -0.0065536276 -0.0065536276 -3.274192e-06 -2.3189093e-06 -6.4815148e-06 -1.022152e-06 -0.0065536276 0 16963100 -0.0065536375 -0.0065536375 -3.1869698e-06 -2.2696636e-06 -6.3529039e-06 -9.3834193e-07 -0.0065536375 0 16963200 -0.0065536471 -0.0065536471 -3.1029051e-06 -2.2217488e-06 -6.2272488e-06 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-0.0065539705 -6.0696276e-07 -5.075509e-07 -1.4302236e-06 1.1688619e-07 -0.0065539705 0 16972300 -0.006553972 -0.006553972 -5.9961228e-07 -5.0145932e-07 -1.4125709e-06 1.1519335e-07 -0.006553972 0 16972400 -0.0065539735 -0.0065539735 -5.9240368e-07 -4.9548105e-07 -1.3952505e-06 1.1352047e-07 -0.0065539735 0 16972500 -0.0065539749 -0.0065539749 -5.853334e-07 -4.896135e-07 -1.3782549e-06 1.1186815e-07 -0.0065539749 0 16972600 -0.0065539764 -0.0065539764 -5.7839802e-07 -4.8385415e-07 -1.3615767e-06 1.1023682e-07 -0.0065539764 0 16972654 -0.0065539771 -0.0065539771 -5.7470781e-07 -4.8078823e-07 -1.3527e-06 1.0936482e-07 -0.0065539771 0 Loop time of 44.7538 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655357999253 -0.00655397710236 -0.0065539771165 Force two-norm initial, final = 4.27556e-05 3.76037e-06 Force max component initial, final = 4.09482e-05 9.13007e-07 Final line search alpha, max atom move = 1 9.13007e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.315 | 40.315 | 40.315 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2585 | 1.2585 | 1.2585 | 0.0 | 2.81 Output | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 0.01 Modify | 0.032783 | 0.032783 | 0.032783 | 0.0 | 0.07 Other | | 3.144 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16972654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16972654 -0.0065573009 -0.0065573009 -0.004632072 0.0019211727 -0.00076439212 -0.015052997 -0.0065573009 0 16972700 -0.006557316 -0.006557316 -9.7648851e-06 0.00024361422 4.3811189e-05 -0.00031672007 -0.006557316 0 16972800 -0.0065573276 -0.0065573276 -3.2019733e-06 -4.887355e-07 -7.2470817e-06 -1.8701027e-06 -0.0065573276 0 16972900 -0.0065573388 -0.0065573388 -3.1159353e-06 -8.2148488e-07 -6.9063681e-06 -1.6199528e-06 -0.0065573388 0 16973000 -0.0065573496 -0.0065573496 -3.0333125e-06 -8.0183991e-07 -6.7721067e-06 -1.5259907e-06 -0.0065573496 0 16973100 -0.00655736 -0.00655736 -2.9537284e-06 -7.8212681e-07 -6.6415768e-06 -1.4374816e-06 -0.00655736 0 16973200 -0.00655737 -0.00655737 -2.8770485e-06 -7.631243e-07 -6.5139824e-06 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-1.8639142e-07 -1.5942689e-06 -5.7810312e-08 -0.0065577323 0 16982200 -0.0065577342 -0.0065577342 -6.0589323e-07 -1.8447455e-07 -1.5753263e-06 -5.7878843e-08 -0.0065577342 0 16982300 -0.006557736 -0.006557736 -5.9909354e-07 -1.8259116e-07 -1.5567353e-06 -5.7954191e-08 -0.006557736 0 16982400 -0.0065577379 -0.0065577379 -5.9242119e-07 -1.8074047e-07 -1.5384879e-06 -5.8035207e-08 -0.0065577379 0 16982500 -0.0065577397 -0.0065577397 -5.8587301e-07 -1.7892169e-07 -1.5205765e-06 -5.81208e-08 -0.0065577397 0 16982600 -0.0065577414 -0.0065577414 -5.7944593e-07 -1.7713408e-07 -1.5029937e-06 -5.8209983e-08 -0.0065577414 0 16982654 -0.0065577424 -0.0065577424 -5.7602461e-07 -1.7618148e-07 -1.4936331e-06 -5.8259299e-08 -0.0065577424 0 Loop time of 44.4808 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655730093869 -0.00655774237557 -0.00655774239323 Force two-norm initial, final = 4.16162e-05 4.20303e-06 Force max component initial, final = 3.97866e-05 1.00204e-06 Final line search alpha, max atom move = 1 1.00204e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.098 | 40.098 | 40.098 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2181 | 1.2181 | 1.2181 | 0.0 | 2.74 Output | 0.044538 | 0.044538 | 0.044538 | 0.0 | 0.10 Modify | 0.044731 | 0.044731 | 0.044731 | 0.0 | 0.10 Other | | 3.076 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16982654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16982654 -0.0065607752 -0.0065607752 -0.0041683199 0.0015190285 -0.00053681718 -0.013487171 -0.0065607752 0 16982700 -0.0065607878 -0.0065607878 -8.4674058e-06 0.00021040709 4.9728481e-05 -0.00028553779 -0.0065607878 0 16982800 -0.0065607983 -0.0065607983 -2.6593077e-06 9.2056653e-07 -6.941455e-06 -1.9570347e-06 -0.0065607983 0 16982900 -0.0065608085 -0.0065608085 -2.5896437e-06 6.1972716e-07 -6.6562364e-06 -1.7324218e-06 -0.0065608085 0 16983000 -0.0065608184 -0.0065608184 -2.5227693e-06 6.1176469e-07 -6.5292307e-06 -1.6508418e-06 -0.0065608184 0 16983100 -0.006560828 -0.006560828 -2.4583688e-06 6.043329e-07 -6.4056409e-06 -1.5737983e-06 -0.006560828 0 16983200 -0.0065608372 -0.0065608372 -2.3963317e-06 5.9679051e-07 -6.2848218e-06 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-0.0065611991 -5.5566278e-07 1.4228082e-07 -1.5917679e-06 -2.1750125e-07 -0.0065611991 0 16992300 -0.0065612011 -0.0065612011 -5.4999791e-07 1.4027043e-07 -1.5738967e-06 -2.1636743e-07 -0.0065612011 0 16992400 -0.0065612031 -0.0065612031 -5.4443487e-07 1.3829965e-07 -1.5563509e-06 -2.1525336e-07 -0.0065612031 0 16992500 -0.0065612051 -0.0065612051 -5.3897115e-07 1.3636767e-07 -1.5391232e-06 -2.1415787e-07 -0.0065612051 0 16992600 -0.0065612071 -0.0065612071 -5.336043e-07 1.3447368e-07 -1.5222067e-06 -2.1307987e-07 -0.0065612071 0 16992654 -0.0065612082 -0.0065612082 -5.3074565e-07 1.3346641e-07 -1.5131987e-06 -2.1250468e-07 -0.0065612082 0 Loop time of 44.582 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656077517356 -0.00656120814318 -0.00656120816274 Force two-norm initial, final = 3.73641e-05 4.42248e-06 Force max component initial, final = 3.56343e-05 1.02787e-06 Final line search alpha, max atom move = 1 1.02787e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.417 | 40.417 | 40.417 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0365 | 1.0365 | 1.0365 | 0.0 | 2.32 Output | 0.024124 | 0.024124 | 0.024124 | 0.0 | 0.05 Modify | 0.032778 | 0.032778 | 0.032778 | 0.0 | 0.07 Other | | 3.071 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16992654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16992654 -0.0065636334 -0.0065636334 -0.0032939084 0.00089143593 -0.00017205898 -0.010601102 -0.0065636334 0 16992700 -0.0065636418 -0.0065636418 -6.4217173e-06 0.00014930491 5.6288295e-05 -0.00022485836 -0.0065636418 0 16992800 -0.0065636497 -0.0065636497 -1.9021112e-06 1.6667615e-06 -5.8425787e-06 -1.5305163e-06 -0.0065636497 0 16992900 -0.0065636574 -0.0065636574 -1.8552251e-06 1.4563357e-06 -5.6574173e-06 -1.3645937e-06 -0.0065636574 0 16993000 -0.0065636649 -0.0065636649 -1.810203e-06 1.4313131e-06 -5.5506675e-06 -1.3112545e-06 -0.0065636649 0 16993100 -0.0065636722 -0.0065636722 -1.7668333e-06 1.4070282e-06 -5.4466817e-06 -1.2608466e-06 -0.0065636722 0 16993200 -0.0065636792 -0.0065636792 -1.7250422e-06 1.3830909e-06 -5.3450707e-06 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-0.0065639862 -4.6174978e-07 3.4568765e-07 -1.4269211e-06 -3.0401585e-07 -0.0065639862 0 17002300 -0.0065639882 -0.0065639882 -4.5762195e-07 3.4158941e-07 -1.4119645e-06 -3.0249071e-07 -0.0065639882 0 17002400 -0.0065639901 -0.0065639901 -4.5356362e-07 3.3756837e-07 -1.3972757e-06 -3.0098354e-07 -0.0065639901 0 17002500 -0.006563992 -0.006563992 -4.4957311e-07 3.3362283e-07 -1.3828486e-06 -2.9949353e-07 -0.006563992 0 17002600 -0.0065639939 -0.0065639939 -4.4564881e-07 3.2975115e-07 -1.3686776e-06 -2.9802e-07 -0.0065639939 0 17002654 -0.0065639949 -0.0065639949 -4.4355666e-07 3.2769056e-07 -1.3611296e-06 -2.9723091e-07 -0.0065639949 0 Loop time of 44.17 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656363341318 -0.00656399488364 -0.00656399490246 Force two-norm initial, final = 2.95114e-05 4.33837e-06 Force max component initial, final = 2.79995e-05 9.71229e-07 Final line search alpha, max atom move = 1 9.71229e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.679 | 39.679 | 39.679 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88361 | 0.88361 | 0.88361 | 0.0 | 2.00 Output | 0.023922 | 0.023922 | 0.023922 | 0.0 | 0.05 Modify | 0.027583 | 0.027583 | 0.027583 | 0.0 | 0.06 Other | | 3.556 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17002654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17002654 -0.0065654773 -0.0065654773 -0.0020017277 5.5947916e-05 0.0003282001 -0.0063893312 -0.0065654773 0 17002700 -0.0065654811 -0.0065654811 -3.7950154e-06 6.0177737e-05 6.3050025e-05 -0.00013461281 -0.0065654811 0 17002800 -0.0065654856 -0.0065654856 -1.089791e-06 1.3905064e-06 -3.8760602e-06 -7.8381909e-07 -0.0065654856 0 17002900 -0.00656549 -0.00656549 -1.0671084e-06 1.3361708e-06 -3.8378283e-06 -6.9966761e-07 -0.00656549 0 17003000 -0.0065654942 -0.0065654942 -1.045241e-06 1.3118788e-06 -3.7674452e-06 -6.8015665e-07 -0.0065654942 0 17003100 -0.0065654984 -0.0065654984 -1.0241265e-06 1.2880851e-06 -3.6987097e-06 -6.6175479e-07 -0.0065654984 0 17003200 -0.0065655025 -0.0065655025 -1.003732e-06 1.2647691e-06 -3.6315966e-06 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-0.0065658297 0 17012200 -0.0065658313 -0.0065658313 -3.4795844e-07 3.5016189e-07 -1.1041426e-06 -2.8989463e-07 -0.0065658313 0 17012300 -0.0065659488 -0.0065659488 -3.5470416e-07 7.8381992e-07 -1.3689341e-06 -4.7899834e-07 -0.0065659488 0 17012400 -0.0065659504 -0.0065659504 -3.5107749e-07 3.5726482e-07 -1.1205914e-06 -2.8990586e-07 -0.0065659504 0 17012500 -0.0065659521 -0.0065659521 -3.4843545e-07 3.5252767e-07 -1.1092212e-06 -2.8861285e-07 -0.0065659521 0 17012600 -0.0065659537 -0.0065659537 -3.4583413e-07 3.4882892e-07 -1.0988802e-06 -2.8745111e-07 -0.0065659537 0 17012654 -0.0065659545 -0.0065659545 -3.4444577e-07 3.4686085e-07 -1.0933711e-06 -2.86827e-07 -0.0065659545 0 Loop time of 44.1688 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656547733495 -0.00656595450803 -0.00656595452399 Force two-norm initial, final = 1.81961e-05 3.99421e-06 Force max component initial, final = 1.68709e-05 8.5067e-07 Final line search alpha, max atom move = 1 8.5067e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.786 | 39.786 | 39.786 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.225 | 1.225 | 1.225 | 0.0 | 2.77 Output | 0.040312 | 0.040312 | 0.040312 | 0.0 | 0.09 Modify | 0.093081 | 0.093081 | 0.093081 | 0.0 | 0.21 Other | | 3.024 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17012654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17012654 -0.0065662423 -0.0065662423 -0.00040920863 -0.00090886748 0.00089840702 -0.0012171654 -0.0065662423 0 17012700 -0.0065662433 -0.0065662433 -9.4178784e-07 -4.74443e-05 6.8244834e-05 -2.3625898e-05 -0.0065662433 0 17012800 -0.0065662451 -0.0065662451 -4.3270266e-07 3.2614163e-07 -1.3486754e-06 -2.7557423e-07 -0.0065662451 0 17012900 -0.0065662469 -0.0065662469 -4.2803662e-07 4.7401782e-07 -1.4891002e-06 -2.6902748e-07 -0.0065662469 0 17013000 -0.0065662487 -0.0065662487 -4.2335777e-07 4.6711034e-07 -1.4689603e-06 -2.6822331e-07 -0.0065662487 0 17013100 -0.0065662505 -0.0065662505 -4.187859e-07 4.5993276e-07 -1.4488552e-06 -2.6743528e-07 -0.0065662505 0 17013200 -0.0065662523 -0.0065662523 -4.1431789e-07 4.5291543e-07 -1.4291966e-06 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-0.0065663744 -2.1804318e-07 1.7226652e-07 -6.1830909e-07 -2.0808698e-07 -0.0065663744 0 17022300 -0.0065663755 -0.0065663755 -2.1695198e-07 1.7105053e-07 -6.1449861e-07 -2.0740785e-07 -0.0065663755 0 17022400 -0.0065663766 -0.0065663766 -2.1587202e-07 1.6985265e-07 -6.107389e-07 -2.0672979e-07 -0.0065663766 0 17022500 -0.0065663777 -0.0065663777 -2.148031e-07 1.686725e-07 -6.0702893e-07 -2.0605287e-07 -0.0065663777 0 17022600 -0.0065663787 -0.0065663787 -2.1374506e-07 1.6750969e-07 -6.0336772e-07 -2.0537715e-07 -0.0065663787 0 17022654 -0.0065663793 -0.0065663793 -2.1317817e-07 1.6688886e-07 -6.0141058e-07 -2.0501278e-07 -0.0065663793 0 Loop time of 44.4492 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006566242297 -0.00656637927545 -0.00656637928602 Force two-norm initial, final = 6.33804e-06 3.25063e-06 Force max component initial, final = 3.21331e-06 6.41098e-07 Final line search alpha, max atom move = 1 6.41098e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.997 | 39.997 | 39.997 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0168 | 1.0168 | 1.0168 | 0.0 | 2.29 Output | 0.064931 | 0.064931 | 0.064931 | 0.0 | 0.15 Modify | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.07 Other | | 3.338 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17022654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17022654 -0.0065653631 -0.0065653631 0.0013081711 -0.0018796014 0.0014926689 0.0043114457 -0.0065653631 0 17022700 -0.0065653648 -0.0065653648 1.8824877e-06 -0.00015872418 7.1582409e-05 9.2789238e-05 -0.0065653648 0 17022800 -0.0065653661 -0.0065653661 7.4628068e-09 -6.9462916e-07 1.350586e-06 -6.3356839e-07 -0.0065653661 0 17022900 -0.0065653673 -0.0065653673 4.9390237e-09 -3.4022871e-07 1.0222105e-06 -6.6716467e-07 -0.0065653673 0 17023000 -0.0065653686 -0.0065653686 2.7096937e-09 -3.2828752e-07 9.846826e-07 -6.48266e-07 -0.0065653686 0 17023100 -0.0065653697 -0.0065653697 4.6544664e-10 -3.1760275e-07 9.4910398e-07 -6.3010489e-07 -0.0065653697 0 17023200 -0.0065653709 -0.0065653709 -1.7884436e-09 -3.0727375e-07 9.1460197e-07 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-0.0065654384 -0.0065654384 -9.5147455e-08 -2.9610175e-09 -1.3278775e-07 -1.4969359e-07 -0.0065654384 0 17032300 -0.0065654389 -0.0065654389 -9.525235e-08 -2.282742e-09 -1.3495985e-07 -1.4851445e-07 -0.0065654389 0 17032400 -0.0065654395 -0.0065654395 -9.5348491e-08 -1.6230438e-09 -1.3706396e-07 -1.4735847e-07 -0.0065654395 0 17032500 -0.0065654401 -0.0065654401 -9.5436125e-08 -9.81399e-10 -1.3910202e-07 -1.4622496e-07 -0.0065654401 0 17032600 -0.0065654407 -0.0065654407 -9.5515498e-08 -3.5730537e-10 -1.4107586e-07 -1.4511333e-07 -0.0065654407 0 17032654 -0.006565441 -0.006565441 -9.5555005e-08 -2.7417376e-11 -1.4211567e-07 -1.4452192e-07 -0.006565441 0 Loop time of 44.578 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656536309647 -0.00656544100696 -0.00656544101277 Force two-norm initial, final = 1.35184e-05 2.41146e-06 Force max component initial, final = 1.13817e-05 4.59796e-07 Final line search alpha, max atom move = 1 4.59796e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.795 | 40.795 | 40.795 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8835 | 0.8835 | 0.8835 | 0.0 | 1.98 Output | 0.0036647 | 0.0036647 | 0.0036647 | 0.0 | 0.01 Modify | 0.03238 | 0.03238 | 0.03238 | 0.0 | 0.07 Other | | 2.863 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17032654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17032654 -0.0065632546 -0.0065632546 0.0028534409 -0.0026983923 0.0019803676 0.0092783474 -0.0065632546 0 17032700 -0.0065632604 -0.0065632604 4.3262112e-06 -0.00025174214 7.0836307e-05 0.00019388446 -0.0065632604 0 17032800 -0.0065632636 -0.0065632636 2.4719594e-07 -5.9177423e-07 3.4334913e-06 -2.1001293e-06 -0.0065632636 0 17032900 -0.0065632666 -0.0065632666 2.4748391e-07 -9.2763146e-08 2.9516275e-06 -2.1164126e-06 -0.0065632666 0 17033000 -0.0065632695 -0.0065632695 2.4771562e-07 -8.6560265e-08 2.8658315e-06 -2.0361244e-06 -0.0065632695 0 17033100 -0.0065632722 -0.0065632722 2.4744004e-07 -8.1923495e-08 2.7838085e-06 -1.9595649e-06 -0.0065632722 0 17033200 -0.0065632748 -0.0065632748 2.4670381e-07 -7.7583989e-08 2.7042972e-06 -1.8866017e-06 -0.0065632748 0 17033300 -0.0065632773 -0.0065632773 2.4555099e-07 -7.3519371e-08 2.627213e-06 -1.8170407e-06 -0.0065632773 0 17033400 -0.0065632797 -0.0065632797 2.440223e-07 -6.9711841e-08 2.5524774e-06 -1.7506987e-06 -0.0065632797 0 17033500 -0.006563282 -0.006563282 2.4215532e-07 -6.614482e-08 2.4800144e-06 -1.6874037e-06 -0.006563282 0 17033600 -0.0065632842 -0.0065632842 2.3998475e-07 -6.2802794e-08 2.4097507e-06 -1.6269937e-06 -0.0065632842 0 17033700 -0.0065632862 -0.0065632862 2.3754263e-07 -5.967127e-08 2.3416154e-06 -1.5693162e-06 -0.0065632862 0 17033800 -0.0065632882 -0.0065632882 2.3485845e-07 -5.6736722e-08 2.2755398e-06 -1.5142278e-06 -0.0065632882 0 17033900 -0.0065632901 -0.0065632901 2.3195943e-07 -5.3986495e-08 2.2114579e-06 -1.4615931e-06 -0.0065632901 0 17034000 -0.0065632919 -0.0065632919 2.2887064e-07 -5.1408761e-08 2.1493055e-06 -1.4112848e-06 -0.0065632919 0 17034100 -0.0065632936 -0.0065632936 2.2561514e-07 -4.8992484e-08 2.0890208e-06 -1.3631829e-06 -0.0065632936 0 17034200 -0.0065632953 -0.0065632953 2.2221414e-07 -4.6727327e-08 2.0305439e-06 -1.3171742e-06 -0.0065632953 0 17034300 -0.0065632969 -0.0065632969 2.1868716e-07 -4.4603649e-08 1.9738171e-06 -1.273152e-06 -0.0065632969 0 17034400 -0.0065632984 -0.0065632984 2.1505212e-07 -4.2612396e-08 1.9187844e-06 -1.2310157e-06 -0.0065632984 0 17034500 -0.0065632999 -0.0065632999 2.1132543e-07 -4.0745173e-08 1.8653919e-06 -1.1906704e-06 -0.0065632999 0 17034600 -0.0065633013 -0.0065633013 2.0752221e-07 -3.8994044e-08 1.8135873e-06 -1.1520266e-06 -0.0065633013 0 17034700 -0.0065633027 -0.0065633027 2.0365624e-07 -3.7351656e-08 1.7633201e-06 -1.1149997e-06 -0.0065633027 0 17034800 -0.006563304 -0.006563304 1.9974016e-07 -3.5811111e-08 1.7145414e-06 -1.0795098e-06 -0.006563304 0 17034900 -0.0065633052 -0.0065633052 1.9578552e-07 -3.4365942e-08 1.6672042e-06 -1.0454817e-06 -0.0065633052 0 17035000 -0.0065633065 -0.0065633065 1.9180287e-07 -3.301012e-08 1.6212627e-06 -1.012844e-06 -0.0065633065 0 17035100 -0.0065633076 -0.0065633076 1.8780181e-07 -3.1737995e-08 1.5766728e-06 -9.815294e-07 -0.0065633076 0 17035200 -0.0065633088 -0.0065633088 1.837911e-07 -3.0544285e-08 1.533392e-06 -9.5147437e-07 -0.0065633088 0 17035300 -0.0065633099 -0.0065633099 1.7977868e-07 -2.9424042e-08 1.4913788e-06 -9.2261872e-07 -0.0065633099 0 17035400 -0.0065633109 -0.0065633109 1.7577178e-07 -2.8372639e-08 1.4505935e-06 -8.9490551e-07 -0.0065633109 0 17035500 -0.0065633119 -0.0065633119 1.717769e-07 -2.7385756e-08 1.4109974e-06 -8.6828095e-07 -0.0065633119 0 17035600 -0.0065633129 -0.0065633129 1.6779997e-07 -2.6459335e-08 1.3725533e-06 -8.4269406e-07 -0.0065633129 0 17035700 -0.0065633139 -0.0065633139 1.6384629e-07 -2.5589588e-08 1.3352251e-06 -8.1809659e-07 -0.0065633139 0 17035800 -0.0065633148 -0.0065633148 1.5992065e-07 -2.4772965e-08 1.2989778e-06 -7.9444288e-07 -0.0065633148 0 17035900 -0.0065633157 -0.0065633157 1.5602733e-07 -2.4006138e-08 1.2637778e-06 -7.7168965e-07 -0.0065633157 0 17036000 -0.0065633166 -0.0065633166 1.5217015e-07 -2.3286003e-08 1.2295924e-06 -7.4979591e-07 -0.0065633166 0 17036100 -0.0065633174 -0.0065633174 1.4835253e-07 -2.2609642e-08 1.19639e-06 -7.2872275e-07 -0.0065633174 0 17036200 -0.0065633182 -0.0065633182 1.4457747e-07 -2.1974322e-08 1.1641401e-06 -7.0843336e-07 -0.0065633182 0 17036300 -0.006563319 -0.006563319 1.4084763e-07 -2.1377503e-08 1.1328132e-06 -6.8889277e-07 -0.006563319 0 17036400 -0.0065633198 -0.0065633198 1.3716534e-07 -2.0816779e-08 1.1023806e-06 -6.7006782e-07 -0.0065633198 0 17036500 -0.0065633206 -0.0065633206 1.3353262e-07 -2.0289915e-08 1.0728148e-06 -6.5192702e-07 -0.0065633206 0 17036600 -0.0065633213 -0.0065633213 1.2995121e-07 -1.9794811e-08 1.044089e-06 -6.3444052e-07 -0.0065633213 0 17036700 -0.006563322 -0.006563322 1.2642262e-07 -1.9329498e-08 1.0161773e-06 -6.1757991e-07 -0.006563322 0 17036800 -0.0065633227 -0.0065633227 1.2294809e-07 -1.8892137e-08 9.8905466e-07 -6.0131826e-07 -0.0065633227 0 17036900 -0.0065633234 -0.0065633234 1.1952866e-07 -1.8481005e-08 9.6269692e-07 -5.8562995e-07 -0.0065633234 0 17037000 -0.0065633241 -0.0065633241 1.1616518e-07 -1.8094458e-08 9.3708063e-07 -5.7049063e-07 -0.0065633241 0 17037100 -0.0065633247 -0.0065633247 1.1285831e-07 -1.7731018e-08 9.1218308e-07 -5.5587714e-07 -0.0065633247 0 17037200 -0.0065633253 -0.0065633253 1.0960855e-07 -1.738924e-08 8.8798236e-07 -5.4176748e-07 -0.0065633253 0 17037300 -0.006563326 -0.006563326 1.0641625e-07 -1.7067797e-08 8.6445722e-07 -5.2814068e-07 -0.006563326 0 17037400 -0.0065633266 -0.0065633266 1.0328162e-07 -1.6765441e-08 8.4158711e-07 -5.1497681e-07 -0.0065633266 0 17037500 -0.0065633272 -0.0065633272 1.0020475e-07 -1.6480994e-08 8.1935214e-07 -5.0225688e-07 -0.0065633272 0 17037600 -0.0065633277 -0.0065633277 9.7185626e-08 -1.6213371e-08 7.9773306e-07 -4.8996282e-07 -0.0065633277 0 17037700 -0.0065633283 -0.0065633283 9.4224114e-08 -1.596152e-08 7.7671125e-07 -4.7807738e-07 -0.0065633283 0 17037800 -0.0065633289 -0.0065633289 9.1319995e-08 -1.5724498e-08 7.5626867e-07 -4.6658419e-07 -0.0065633289 0 17037900 -0.0065633294 -0.0065633294 8.8472971e-08 -1.5501385e-08 7.3638786e-07 -4.5546757e-07 -0.0065633294 0 17038000 -0.00656333 -0.00656333 8.5682661e-08 -1.529134e-08 7.1705193e-07 -4.4471261e-07 -0.00656333 0 17038100 -0.0065633305 -0.0065633305 8.294863e-08 -1.5093561e-08 6.9824453e-07 -4.3430508e-07 -0.0065633305 0 17038200 -0.006563331 -0.006563331 8.0270359e-08 -1.4907308e-08 6.799498e-07 -4.2423141e-07 -0.006563331 0 17038300 -0.0065633315 -0.0065633315 7.7647314e-08 -1.4731865e-08 6.6215244e-07 -4.1447863e-07 -0.0065633315 0 17038400 -0.006563332 -0.006563332 7.5078874e-08 -1.4566583e-08 6.4483757e-07 -4.0503437e-07 -0.006563332 0 17038500 -0.0065633325 -0.0065633325 7.2564392e-08 -1.4410843e-08 6.2799084e-07 -3.9588683e-07 -0.0065633325 0 17038600 -0.006563333 -0.006563333 7.0103179e-08 -1.4264075e-08 6.1159834e-07 -3.8702472e-07 -0.006563333 0 17038700 -0.0065633335 -0.0065633335 6.7694544e-08 -1.412571e-08 5.9564658e-07 -3.7843724e-07 -0.0065633335 0 17038800 -0.0065633339 -0.0065633339 6.5337724e-08 -1.3995262e-08 5.8012252e-07 -3.7011408e-07 -0.0065633339 0 17038900 -0.0065633344 -0.0065633344 6.3031958e-08 -1.3872238e-08 5.6501352e-07 -3.6204541e-07 -0.0065633344 0 17039000 -0.0065633349 -0.0065633349 6.0776459e-08 -1.3756186e-08 5.5030734e-07 -3.5422178e-07 -0.0065633349 0 17039100 -0.0065633353 -0.0065633353 5.8570422e-08 -1.3646694e-08 5.3599213e-07 -3.4663417e-07 -0.0065633353 0 17039200 -0.0065633358 -0.0065633358 5.641303e-08 -1.3543354e-08 5.220564e-07 -3.3927395e-07 -0.0065633358 0 17039300 -0.0065633362 -0.0065633362 5.4303455e-08 -1.3445804e-08 5.0848905e-07 -3.3213288e-07 -0.0065633362 0 17039400 -0.0065633366 -0.0065633366 5.2240854e-08 -1.3353686e-08 4.9527928e-07 -3.2520303e-07 -0.0065633366 0 17039500 -0.0065633371 -0.0065633371 5.0224393e-08 -1.3266668e-08 4.8241667e-07 -3.1847682e-07 -0.0065633371 0 17039600 -0.0065633375 -0.0065633375 4.825323e-08 -1.3184446e-08 4.6989112e-07 -3.1194699e-07 -0.0065633375 0 17039700 -0.0065633379 -0.0065633379 4.6326505e-08 -1.310673e-08 4.5769284e-07 -3.056066e-07 -0.0065633379 0 17039800 -0.0065633383 -0.0065633383 4.4443368e-08 -1.3033247e-08 4.4581233e-07 -2.9944897e-07 -0.0065633383 0 17039900 -0.0065633387 -0.0065633387 4.2602984e-08 -1.2963741e-08 4.3424039e-07 -2.934677e-07 -0.0065633387 0 17040000 -0.0065633391 -0.0065633391 4.0804496e-08 -1.2897972e-08 4.2296813e-07 -2.8765667e-07 -0.0065633391 0 17040100 -0.0065633395 -0.0065633395 3.9047075e-08 -1.2835707e-08 4.1198692e-07 -2.8200999e-07 -0.0065633395 0 17040200 -0.0065633399 -0.0065633399 3.7329872e-08 -1.277675e-08 4.0128837e-07 -2.7652201e-07 -0.0065633399 0 17040300 -0.0065633403 -0.0065633403 3.5652075e-08 -1.2720872e-08 3.9086441e-07 -2.7118731e-07 -0.0065633403 0 17040400 -0.0065633407 -0.0065633407 3.4012849e-08 -1.266791e-08 3.8070716e-07 -2.660007e-07 -0.0065633407 0 17040500 -0.006563341 -0.006563341 3.2411385e-08 -1.2617685e-08 3.7080901e-07 -2.6095717e-07 -0.006563341 0 17040600 -0.0065633414 -0.0065633414 3.0846881e-08 -1.2570022e-08 3.611626e-07 -2.5605194e-07 -0.0065633414 0 17040700 -0.0065633418 -0.0065633418 2.9318545e-08 -1.2524771e-08 3.5176076e-07 -2.5128035e-07 -0.0065633418 0 17040800 -0.0065633422 -0.0065633422 2.7825586e-08 -1.2481774e-08 3.4259656e-07 -2.4663803e-07 -0.0065633422 0 17040900 -0.0065633425 -0.0065633425 2.6367234e-08 -1.244091e-08 3.3366328e-07 -2.4212067e-07 -0.0065633425 0 17041000 -0.0065633429 -0.0065633429 2.4942724e-08 -1.240204e-08 3.2495441e-07 -2.3772419e-07 -0.0065633429 0 17041100 -0.0065633432 -0.0065633432 2.3551308e-08 -1.2365041e-08 3.1646362e-07 -2.3344466e-07 -0.0065633432 0 17041200 -0.0065633436 -0.0065633436 2.2192244e-08 -1.2329799e-08 3.0818481e-07 -2.2927827e-07 -0.0065633436 0 17041300 -0.006563344 -0.006563344 2.0864797e-08 -1.2296209e-08 3.00112e-07 -2.252214e-07 -0.006563344 0 17041400 -0.0065633443 -0.0065633443 1.9568267e-08 -1.2264169e-08 2.9223948e-07 -2.2127051e-07 -0.0065633443 0 17041500 -0.0065633446 -0.0065633446 1.8301945e-08 -1.2233573e-08 2.8456164e-07 -2.1742223e-07 -0.0065633446 0 17041600 -0.006563345 -0.006563345 1.7065137e-08 -1.2204348e-08 2.7707307e-07 -2.1367331e-07 -0.006563345 0 17041700 -0.0065633453 -0.0065633453 1.5857166e-08 -1.2176402e-08 2.6976851e-07 -2.1002061e-07 -0.0065633453 0 17041800 -0.0065633457 -0.0065633457 1.4677374e-08 -1.214965e-08 2.6264289e-07 -2.0646112e-07 -0.0065633457 0 17041900 -0.006563346 -0.006563346 1.3525096e-08 -1.2124023e-08 2.5569125e-07 -2.0299194e-07 -0.006563346 0 17042000 -0.0065633463 -0.0065633463 1.2399712e-08 -1.2099449e-08 2.4890881e-07 -1.9961023e-07 -0.0065633463 0 17042100 -0.0065633467 -0.0065633467 1.1300575e-08 -1.2075863e-08 2.4229091e-07 -1.9631333e-07 -0.0065633467 0 17042200 -0.006563347 -0.006563347 1.0227086e-08 -1.2053199e-08 2.3583307e-07 -1.9309861e-07 -0.006563347 0 17042300 -0.0065633473 -0.0065633473 9.1786322e-09 -1.203141e-08 2.2953087e-07 -1.8996357e-07 -0.0065633473 0 17042400 -0.0065633477 -0.0065633477 8.1546368e-09 -1.2010416e-08 2.2338011e-07 -1.8690578e-07 -0.0065633477 0 17042500 -0.006563348 -0.006563348 7.1545162e-09 -1.1990188e-08 2.1737665e-07 -1.8392291e-07 -0.006563348 0 17042600 -0.0065633483 -0.0065633483 6.1777048e-09 -1.1970682e-08 2.1151649e-07 -1.8101269e-07 -0.0065633483 0 17042654 -0.0065633485 -0.0065633485 5.6597273e-09 -1.196042e-08 2.0841023e-07 -1.7947063e-07 -0.0065633485 0 Loop time of 44.0974 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065632546122 -0.00656334846005 -0.00656334846322 Force two-norm initial, final = 2.66796e-05 1.78137e-06 Force max component initial, final = 2.44954e-05 3.49945e-07 Final line search alpha, max atom move = 1 3.49945e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.813 | 39.813 | 39.813 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0783 | 1.0783 | 1.0783 | 0.0 | 2.45 Output | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.01 Modify | 0.031219 | 0.031219 | 0.031219 | 0.0 | 0.07 Other | | 3.171 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17042654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17042654 -0.0065603143 -0.0065603143 0.0039968053 -0.0032476094 0.0022821752 0.01295585 -0.0065603143 0 17042700 -0.0065603252 -0.0065603252 6.2145065e-06 -0.00031195598 6.5735405e-05 0.0002648641 -0.0065603252 0 17042800 -0.0065603314 -0.0065603314 4.3515219e-07 9.258765e-07 4.5727535e-06 -4.1931734e-06 -0.0065603314 0 17042900 -0.0065603373 -0.0065603373 4.4045426e-07 1.4706914e-06 3.9999558e-06 -4.1492844e-06 -0.0065603373 0 17043000 -0.0065603429 -0.0065603429 4.4507157e-07 1.4341401e-06 3.8862877e-06 -3.985213e-06 -0.0065603429 0 17043100 -0.0065603482 -0.0065603482 4.4850023e-07 1.3971147e-06 3.7775482e-06 -3.8291622e-06 -0.0065603482 0 17043200 -0.0065603532 -0.0065603532 4.5084653e-07 1.3610571e-06 3.6722325e-06 -3.68075e-06 -0.0065603532 0 17043300 -0.006560358 -0.006560358 4.5220958e-07 1.3259514e-06 3.5702221e-06 -3.5395448e-06 -0.006560358 0 17043400 -0.0065603625 -0.0065603625 4.5268082e-07 1.2917775e-06 3.4714066e-06 -3.4051416e-06 -0.0065603625 0 17043500 -0.0065603668 -0.0065603668 4.5234454e-07 1.2585152e-06 3.3756792e-06 -3.2771607e-06 -0.0065603668 0 17043600 -0.0065603709 -0.0065603709 4.5127848e-07 1.2261442e-06 3.2829369e-06 -3.1552457e-06 -0.0065603709 0 17043700 -0.0065603748 -0.0065603748 4.4955424e-07 1.1946443e-06 3.1930802e-06 -3.0390618e-06 -0.0065603748 0 17043800 -0.0065603785 -0.0065603785 4.4723781e-07 1.1639953e-06 3.1060131e-06 -2.928295e-06 -0.0065603785 0 17043900 -0.006560382 -0.006560382 4.4438991e-07 1.134177e-06 3.0216429e-06 -2.8226502e-06 -0.006560382 0 17044000 -0.0065603854 -0.0065603854 4.4106646e-07 1.1051696e-06 2.9398799e-06 -2.7218501e-06 -0.0065603854 0 17044100 -0.0065603886 -0.0065603886 4.3731888e-07 1.0769533e-06 2.8606377e-06 -2.6256344e-06 -0.0065603886 0 17044200 -0.0065603916 -0.0065603916 4.3319445e-07 1.0495084e-06 2.7838329e-06 -2.5337579e-06 -0.0065603916 0 17044300 -0.0065603945 -0.0065603945 4.2873661e-07 1.0228156e-06 2.7093847e-06 -2.4459904e-06 -0.0065603945 0 17044400 -0.0065603973 -0.0065603973 4.2398528e-07 9.9685577e-07 2.6372154e-06 -2.3621153e-06 -0.0065603973 0 17044500 -0.0065604 -0.0065604 4.1897706e-07 9.7161011e-07 2.5672498e-06 -2.2819287e-06 -0.0065604 0 17044600 -0.0065604025 -0.0065604025 4.1374552e-07 9.4706006e-07 2.4994152e-06 -2.2052387e-06 -0.0065604025 0 17044700 -0.0065604049 -0.0065604049 4.0832146e-07 9.2318738e-07 2.4336416e-06 -2.1318646e-06 -0.0065604049 0 17044800 -0.0065604072 -0.0065604072 4.0273305e-07 8.9997414e-07 2.3698613e-06 -2.0616363e-06 -0.0065604072 0 17044900 -0.0065604095 -0.0065604095 3.9700607e-07 8.7740275e-07 2.3080088e-06 -1.9943933e-06 -0.0065604095 0 17045000 -0.0065604116 -0.0065604116 3.911641e-07 8.5545595e-07 2.2480211e-06 -1.9299847e-06 -0.0065604116 0 17045100 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-0.0065604693 0 17052400 -0.0065604696 -0.0065604696 9.2078306e-08 1.689086e-07 4.3575654e-07 -3.2843023e-07 -0.0065604696 0 17052500 -0.0065604699 -0.0065604699 9.0325274e-08 1.6582693e-07 4.2784632e-07 -3.2269742e-07 -0.0065604699 0 17052600 -0.0065604702 -0.0065604702 8.8609557e-08 1.6281507e-07 4.2011662e-07 -3.1710301e-07 -0.0065604702 0 17052654 -0.0065604704 -0.0065604704 8.7698263e-08 1.6121701e-07 4.160159e-07 -3.1413812e-07 -0.0065604704 0 Loop time of 44.2448 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656031433528 -0.00656047034954 -0.00656047035245 Force two-norm initial, final = 3.66949e-05 1.70558e-06 Force max component initial, final = 3.42103e-05 2.83206e-07 Final line search alpha, max atom move = 1 2.83206e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0602 | 1.0602 | 1.0602 | 0.0 | 2.40 Output | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.01 Modify | 0.032016 | 0.032016 | 0.032016 | 0.0 | 0.07 Other | | 3.516 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17052654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17052654 -0.0065568919 -0.0065568919 0.0047829906 -0.003639253 0.0024908841 0.015497341 -0.0065568919 0 17052700 -0.0065569071 -0.0065569071 7.67453e-06 -0.00034970737 6.1781949e-05 0.00031094901 -0.0065569071 0 17052800 -0.0065569159 -0.0065569159 6.6170719e-07 3.2580643e-06 4.8642379e-06 -6.1371807e-06 -0.0065569159 0 17052900 -0.0065569242 -0.0065569242 6.6731525e-07 3.7875271e-06 4.244672e-06 -6.0302534e-06 -0.0065569242 0 17053000 -0.006556932 -0.006556932 6.7185151e-07 3.6838883e-06 4.124942e-06 -5.7932757e-06 -0.006556932 0 17053100 -0.0065569395 -0.0065569395 6.7480752e-07 3.5819796e-06 4.0105147e-06 -5.5680718e-06 -0.0065569395 0 17053200 -0.0065569466 -0.0065569466 6.7633252e-07 3.483284e-06 3.8997387e-06 -5.3540252e-06 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3.4725676e-07 1.108503e-06 1.2422851e-06 -1.3090178e-06 -0.0065570826 0 17057900 -0.0065570838 -0.0065570838 3.4079538e-07 1.0847629e-06 1.2157601e-06 -1.2781368e-06 -0.0065570838 0 17058000 -0.0065570849 -0.0065570849 3.3446247e-07 1.0616794e-06 1.1899682e-06 -1.2482602e-06 -0.0065570849 0 17058100 -0.006557086 -0.006557086 3.2825696e-07 1.0392318e-06 1.1648863e-06 -1.2193473e-06 -0.006557086 0 17058200 -0.0065570871 -0.0065570871 3.2217766e-07 1.0174004e-06 1.1404921e-06 -1.1913595e-06 -0.0065570871 0 17058300 -0.0065570882 -0.0065570882 3.1622321e-07 9.9616565e-07 1.1167641e-06 -1.1642602e-06 -0.0065570882 0 17058400 -0.0065570892 -0.0065570892 3.1039218e-07 9.7550913e-07 1.0936815e-06 -1.1380141e-06 -0.0065570892 0 17058500 -0.0065570902 -0.0065570902 3.0468298e-07 9.5541277e-07 1.0712241e-06 -1.112588e-06 -0.0065570902 0 17058600 -0.0065570912 -0.0065570912 2.9909396e-07 9.3585919e-07 1.0493726e-06 -1.0879499e-06 -0.0065570912 0 17058700 -0.0065570921 -0.0065570921 2.936234e-07 9.1683159e-07 1.028108e-06 -1.0640694e-06 -0.0065570921 0 17058800 -0.006557093 -0.006557093 2.882695e-07 8.9831372e-07 1.0074123e-06 -1.0409176e-06 -0.006557093 0 17058900 -0.0065570939 -0.0065570939 2.830304e-07 8.8028984e-07 9.8726795e-07 -1.0184666e-06 -0.0065570939 0 17059000 -0.0065570948 -0.0065570948 2.779042e-07 8.627448e-07 9.6765791e-07 -9.9669011e-07 -0.0065570948 0 17059100 -0.0065570957 -0.0065570957 2.7288897e-07 8.4566387e-07 9.4856581e-07 -9.7556278e-07 -0.0065570957 0 17059200 -0.0065570965 -0.0065570965 2.6798274e-07 8.2903289e-07 9.2997579e-07 -9.5506047e-07 -0.0065570965 0 17059300 -0.0065570974 -0.0065570974 2.6318352e-07 8.1283812e-07 9.1187253e-07 -9.3516008e-07 -0.0065570974 0 17059400 -0.0065570982 -0.0065570982 2.584893e-07 7.9706628e-07 8.9424119e-07 -9.1583956e-07 -0.0065570982 0 17059500 -0.006557099 -0.006557099 2.5389808e-07 7.8170453e-07 8.7706745e-07 -8.9707775e-07 -0.006557099 0 17059600 -0.0065570997 -0.0065570997 2.4940781e-07 7.6674046e-07 8.6033745e-07 -8.7885449e-07 -0.0065570997 0 17059700 -0.0065571005 -0.0065571005 2.4501648e-07 7.5216206e-07 8.4403779e-07 -8.611504e-07 -0.0065571005 0 17059800 -0.0065571012 -0.0065571012 2.4072208e-07 7.3795771e-07 8.2815551e-07 -8.4394699e-07 -0.0065571012 0 17059900 -0.006557102 -0.006557102 2.3652258e-07 7.2411619e-07 8.1267807e-07 -8.2722651e-07 -0.006557102 0 17060000 -0.0065571027 -0.0065571027 2.32416e-07 7.1062662e-07 7.9759335e-07 -8.1097198e-07 -0.0065571027 0 17060100 -0.0065571034 -0.0065571034 2.2840034e-07 6.9747851e-07 7.8288962e-07 -7.9516711e-07 -0.0065571034 0 17060200 -0.006557104 -0.006557104 2.2447363e-07 6.8466167e-07 7.6855554e-07 -7.7979633e-07 -0.006557104 0 17060300 -0.0065571047 -0.0065571047 2.2063393e-07 6.7216628e-07 7.5458014e-07 -7.6484462e-07 -0.0065571047 0 17060400 -0.0065571054 -0.0065571054 2.168793e-07 6.5998281e-07 7.4095279e-07 -7.5029769e-07 -0.0065571054 0 17060500 -0.006557106 -0.006557106 2.1320786e-07 6.4810206e-07 7.2766324e-07 -7.3614173e-07 -0.006557106 0 17060600 -0.0065571066 -0.0065571066 2.096177e-07 6.3651511e-07 7.1470153e-07 -7.2236355e-07 -0.0065571066 0 17060700 -0.0065571073 -0.0065571073 2.0610699e-07 6.2521336e-07 7.0205806e-07 -7.0895046e-07 -0.0065571073 0 17060800 -0.0065571079 -0.0065571079 2.0267388e-07 6.1418842e-07 6.897235e-07 -6.9589029e-07 -0.0065571079 0 17060900 -0.0065571085 -0.0065571085 1.9931659e-07 6.0343225e-07 6.7768886e-07 -6.8317135e-07 -0.0065571085 0 17061000 -0.0065571091 -0.0065571091 1.9603336e-07 5.9293703e-07 6.6594543e-07 -6.7078238e-07 -0.0065571091 0 17061100 -0.0065571096 -0.0065571096 1.9282243e-07 5.8269518e-07 6.5448476e-07 -6.5871264e-07 -0.0065571096 0 17061200 -0.0065571102 -0.0065571102 1.8968213e-07 5.7269939e-07 6.4329869e-07 -6.469517e-07 -0.0065571102 0 17061300 -0.0065571107 -0.0065571107 1.8661075e-07 5.6294255e-07 6.3237931e-07 -6.3548961e-07 -0.0065571107 0 17061400 -0.0065571113 -0.0065571113 1.8360666e-07 5.534178e-07 6.2171897e-07 -6.2431678e-07 -0.0065571113 0 17061500 -0.0065571118 -0.0065571118 1.8066827e-07 5.4411852e-07 6.1131025e-07 -6.1342396e-07 -0.0065571118 0 17061600 -0.0065571124 -0.0065571124 1.7779398e-07 5.3503825e-07 6.0114599e-07 -6.0280231e-07 -0.0065571124 0 17061700 -0.0065571129 -0.0065571129 1.7498224e-07 5.2617075e-07 5.9121923e-07 -5.9244326e-07 -0.0065571129 0 17061800 -0.0065571134 -0.0065571134 1.7223155e-07 5.1751e-07 5.8152324e-07 -5.8233861e-07 -0.0065571134 0 17061900 -0.0065571139 -0.0065571139 1.6954043e-07 5.0905017e-07 5.7205153e-07 -5.724804e-07 -0.0065571139 0 17062000 -0.0065571144 -0.0065571144 1.6690742e-07 5.0078556e-07 5.6279775e-07 -5.6286105e-07 -0.0065571144 0 17062100 -0.0065571149 -0.0065571149 1.6433112e-07 4.9271072e-07 5.5375582e-07 -5.534732e-07 -0.0065571149 0 17062200 -0.0065571153 -0.0065571153 1.6181011e-07 4.8482032e-07 5.449198e-07 -5.4430977e-07 -0.0065571153 0 17062300 -0.0065571158 -0.0065571158 1.5934309e-07 4.7710923e-07 5.3628397e-07 -5.3536394e-07 -0.0065571158 0 17062400 -0.0065571163 -0.0065571163 1.5692869e-07 4.6957245e-07 5.2784276e-07 -5.2662914e-07 -0.0065571163 0 17062500 -0.0065571167 -0.0065571167 1.5456564e-07 4.6220517e-07 5.1959079e-07 -5.1809904e-07 -0.0065571167 0 17062600 -0.0065571172 -0.0065571172 1.5225266e-07 4.5500269e-07 5.1152284e-07 -5.0976753e-07 -0.0065571172 0 17062654 -0.0065571174 -0.0065571174 1.5102405e-07 4.5118027e-07 5.0724088e-07 -5.05349e-07 -0.0065571174 0 Loop time of 44.2976 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655689189701 -0.00655711738359 -0.00655711738797 Force two-norm initial, final = 4.36442e-05 2.09196e-06 Force max component initial, final = 4.09317e-05 4.99803e-07 Final line search alpha, max atom move = 1 4.99803e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.069 | 40.069 | 40.069 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1399 | 1.1399 | 1.1399 | 0.0 | 2.57 Output | 0.0035727 | 0.0035727 | 0.0035727 | 0.0 | 0.01 Modify | 0.027901 | 0.027901 | 0.027901 | 0.0 | 0.06 Other | | 3.057 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17062654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17062654 -0.0065536114 -0.0065536114 0.0047276256 -0.0035010327 0.002269947 0.015413963 -0.0065536114 0 17062700 -0.0065536267 -0.0065536267 7.9292766e-06 -0.00033044708 4.9372699e-05 0.00030486221 -0.0065536267 0 17062800 -0.0065536364 -0.0065536364 9.2313078e-07 5.4872931e-06 4.4891615e-06 -7.2070623e-06 -0.0065536364 0 17062900 -0.0065536455 -0.0065536455 9.2258135e-07 5.9035246e-06 3.918189e-06 -7.0539695e-06 -0.0065536455 0 17063000 -0.0065536542 -0.0065536542 9.2094614e-07 5.7367987e-06 3.8084748e-06 -6.7824351e-06 -0.0065536542 0 17063100 -0.0065536624 -0.0065536624 9.1783508e-07 5.574257e-06 3.7036382e-06 -6.5243899e-06 -0.0065536624 0 17063200 -0.0065536702 -0.0065536702 9.1340362e-07 5.4171612e-06 3.6021467e-06 -6.2790971e-06 -0.0065536702 0 17063300 -0.0065536776 -0.0065536776 9.0779468e-07 5.2653161e-06 3.5038857e-06 -6.0458177e-06 -0.0065536776 0 17063400 -0.0065536847 -0.0065536847 9.011391e-07 5.11853e-06 3.4087479e-06 -5.8238606e-06 -0.0065536847 0 17063500 -0.0065536915 -0.0065536915 8.9355655e-07 4.976619e-06 3.3166294e-06 -5.6125787e-06 -0.0065536915 0 17063600 -0.0065536979 -0.0065536979 8.851565e-07 4.839406e-06 3.2274298e-06 -5.4113663e-06 -0.0065536979 0 17063700 -0.006553704 -0.006553704 8.7603895e-07 4.706721e-06 3.1410519e-06 -5.2196561e-06 -0.006553704 0 17063800 -0.0065537099 -0.0065537099 8.6629523e-07 4.5784004e-06 3.0574017e-06 -5.0369164e-06 -0.0065537099 0 17063900 -0.0065537155 -0.0065537155 8.5600872e-07 4.4542871e-06 2.9763881e-06 -4.8626491e-06 -0.0065537155 0 17064000 -0.0065537208 -0.0065537208 8.4525538e-07 4.3342297e-06 2.8979233e-06 -4.6963869e-06 -0.0065537208 0 17064100 -0.0065537259 -0.0065537259 8.3410446e-07 4.2180828e-06 2.8219222e-06 -4.5376916e-06 -0.0065537259 0 17064200 -0.0065537308 -0.0065537308 8.22619e-07 4.1057066e-06 2.7483024e-06 -4.3861521e-06 -0.0065537308 0 17064300 -0.0065537355 -0.0065537355 8.1085629e-07 3.9969666e-06 2.6769846e-06 -4.2413823e-06 -0.0065537355 0 17064400 -0.00655374 -0.00655374 7.9886838e-07 3.8917333e-06 2.6078917e-06 -4.1030198e-06 -0.00655374 0 17064500 -0.0065537443 -0.0065537443 7.867025e-07 3.7898822e-06 2.5409495e-06 -3.9707242e-06 -0.0065537443 0 17064600 -0.0065537484 -0.0065537484 7.7440143e-07 3.6912935e-06 2.4760862e-06 -3.8441754e-06 -0.0065537484 0 17064700 -0.0065537523 -0.0065537523 7.6200388e-07 3.5958519e-06 2.4132325e-06 -3.7230727e-06 -0.0065537523 0 17064800 -0.0065537561 -0.0065537561 7.4954481e-07 3.5034464e-06 2.3523211e-06 -3.6071331e-06 -0.0065537561 0 17064900 -0.0065537598 -0.0065537598 7.3705574e-07 3.4139704e-06 2.2932875e-06 -3.4960906e-06 -0.0065537598 0 17065000 -0.0065537633 -0.0065537633 7.2456506e-07 3.3273209e-06 2.2360689e-06 -3.3896946e-06 -0.0065537633 0 17065100 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-0.0065537923 6.0402292e-07 2.5962469e-06 1.7513742e-06 -2.5355524e-06 -0.0065537923 0 17066100 -0.0065537947 -0.0065537947 5.9270983e-07 2.5349067e-06 1.7105508e-06 -2.467328e-06 -0.0065537947 0 17066200 -0.006553797 -0.006553797 5.8156697e-07 2.4754208e-06 1.6709385e-06 -2.4016585e-06 -0.006553797 0 17066300 -0.0065537992 -0.0065537992 5.7059937e-07 2.4177261e-06 1.6324977e-06 -2.3384257e-06 -0.0065537992 0 17066400 -0.0065538014 -0.0065538014 5.5981119e-07 2.361762e-06 1.5951898e-06 -2.2775182e-06 -0.0065538014 0 17066500 -0.0065538035 -0.0065538035 5.4920576e-07 2.3074698e-06 1.5589776e-06 -2.2188302e-06 -0.0065538035 0 17066600 -0.0065538056 -0.0065538056 5.3878568e-07 2.2547934e-06 1.5238254e-06 -2.1622617e-06 -0.0065538056 0 17066700 -0.0065538076 -0.0065538076 5.285529e-07 2.2036784e-06 1.4896984e-06 -2.1077181e-06 -0.0065538076 0 17066800 -0.0065538095 -0.0065538095 5.1850875e-07 2.1540723e-06 1.4565633e-06 -2.0551093e-06 -0.0065538095 0 17066900 -0.0065538114 -0.0065538114 5.0865402e-07 2.1059249e-06 1.4243876e-06 -2.0043504e-06 -0.0065538114 0 17067000 -0.0065538132 -0.0065538132 4.9898903e-07 2.0591873e-06 1.3931403e-06 -1.9553605e-06 -0.0065538132 0 17067100 -0.006553815 -0.006553815 4.8951364e-07 2.0138128e-06 1.3627912e-06 -1.908063e-06 -0.006553815 0 17067200 -0.0065538167 -0.0065538167 4.8022732e-07 1.9697561e-06 1.3333111e-06 -1.8623853e-06 -0.0065538167 0 17067300 -0.0065538184 -0.0065538184 4.7112918e-07 1.9269736e-06 1.3046721e-06 -1.8182581e-06 -0.0065538184 0 17067400 -0.0065538201 -0.0065538201 4.6221805e-07 1.8854232e-06 1.276847e-06 -1.775616e-06 -0.0065538201 0 17067500 -0.0065538217 -0.0065538217 4.5349244e-07 1.8450645e-06 1.2498095e-06 -1.7343967e-06 -0.0065538217 0 17067600 -0.0065538232 -0.0065538232 4.4495064e-07 1.8058583e-06 1.2235344e-06 -1.6945408e-06 -0.0065538232 0 17067700 -0.0065538248 -0.0065538248 4.3659069e-07 1.7677669e-06 1.1979972e-06 -1.655992e-06 -0.0065538248 0 17067800 -0.0065538263 -0.0065538263 4.2841048e-07 1.7307539e-06 1.1731743e-06 -1.6186968e-06 -0.0065538263 0 17067900 -0.0065538277 -0.0065538277 4.2040769e-07 1.6947842e-06 1.149043e-06 -1.5826041e-06 -0.0065538277 0 17068000 -0.0065538291 -0.0065538291 4.1257988e-07 1.659824e-06 1.1255811e-06 -1.5476654e-06 -0.0065538291 0 17068100 -0.0065538305 -0.0065538305 4.0492451e-07 1.6258406e-06 1.1027674e-06 -1.5138345e-06 -0.0065538305 0 17068200 -0.0065538319 -0.0065538319 3.9743886e-07 1.5928026e-06 1.0805814e-06 -1.4810673e-06 -0.0065538319 0 17068300 -0.0065538332 -0.0065538332 3.9012019e-07 1.5606793e-06 1.0590031e-06 -1.4493219e-06 -0.0065538332 0 17068400 -0.0065538345 -0.0065538345 3.8296564e-07 1.5294416e-06 1.0380135e-06 -1.4185582e-06 -0.0065538345 0 17068500 -0.0065538358 -0.0065538358 3.7597233e-07 1.4990611e-06 1.017594e-06 -1.3887382e-06 -0.0065538358 0 17068600 -0.006553837 -0.006553837 3.6913732e-07 1.4695105e-06 9.977267e-07 -1.3598253e-06 -0.006553837 0 17068700 -0.0065538382 -0.0065538382 3.6245759e-07 1.4407633e-06 9.7839427e-07 -1.3317848e-06 -0.0065538382 0 17068800 -0.0065538394 -0.0065538394 3.5593015e-07 1.4127942e-06 9.5958001e-07 -1.3045837e-06 -0.0065538394 0 17068900 -0.0065538406 -0.0065538406 3.4955198e-07 1.3855784e-06 9.4126778e-07 -1.2781902e-06 -0.0065538406 0 17069000 -0.0065538417 -0.0065538417 3.4332004e-07 1.3590923e-06 9.2344199e-07 -1.2525741e-06 -0.0065538417 0 17069100 -0.0065538428 -0.0065538428 3.3723128e-07 1.3333129e-06 9.0608752e-07 -1.2277065e-06 -0.0065538428 0 17069200 -0.0065538439 -0.0065538439 3.312827e-07 1.308218e-06 8.8918984e-07 -1.2035598e-06 -0.0065538439 0 17069300 -0.006553845 -0.006553845 3.2547126e-07 1.2837864e-06 8.7273483e-07 -1.1801075e-06 -0.006553845 0 17069400 -0.0065538461 -0.0065538461 3.1979397e-07 1.2599974e-06 8.5670891e-07 -1.1573244e-06 -0.0065538461 0 17069500 -0.0065538471 -0.0065538471 3.1424784e-07 1.2368309e-06 8.410989e-07 -1.1351863e-06 -0.0065538471 0 17069600 -0.0065538481 -0.0065538481 3.0882994e-07 1.2142678e-06 8.2589207e-07 -1.1136701e-06 -0.0065538481 0 17069700 -0.0065538491 -0.0065538491 3.0353734e-07 1.1922894e-06 8.1107615e-07 -1.0927536e-06 -0.0065538491 0 17069800 -0.0065538501 -0.0065538501 2.9836715e-07 1.1708778e-06 7.9663924e-07 -1.0724156e-06 -0.0065538501 0 17069900 -0.006553851 -0.006553851 2.9331654e-07 1.1500156e-06 7.8256985e-07 -1.0526358e-06 -0.006553851 0 17070000 -0.006553852 -0.006553852 2.8838269e-07 1.1296859e-06 7.6885688e-07 -1.0333948e-06 -0.006553852 0 17070100 -0.0065538529 -0.0065538529 2.8356282e-07 1.1098727e-06 7.5548956e-07 -1.0146738e-06 -0.0065538529 0 17070200 -0.0065538538 -0.0065538538 2.7885423e-07 1.0905601e-06 7.4245753e-07 -9.9645495e-07 -0.0065538538 0 17070300 -0.0065538547 -0.0065538547 2.7425424e-07 1.0717331e-06 7.2975073e-07 -9.7872112e-07 -0.0065538547 0 17070400 -0.0065538556 -0.0065538556 2.6976021e-07 1.053377e-06 7.1735945e-07 -9.6145583e-07 -0.0065538556 0 17070500 -0.0065538565 -0.0065538565 2.6536954e-07 1.0354776e-06 7.0527429e-07 -9.4464331e-07 -0.0065538565 0 17070600 -0.0065538573 -0.0065538573 2.6107973e-07 1.0180214e-06 6.9348617e-07 -9.2826835e-07 -0.0065538573 0 17070700 -0.0065538581 -0.0065538581 2.5688826e-07 1.0009949e-06 6.8198628e-07 -9.1231641e-07 -0.0065538581 0 17070800 -0.006553859 -0.006553859 2.5279271e-07 9.8438551e-07 6.7076614e-07 -8.9677352e-07 -0.006553859 0 17070900 -0.0065538598 -0.0065538598 2.487907e-07 9.681808e-07 6.5981752e-07 -8.8162622e-07 -0.0065538598 0 17071000 -0.0065538606 -0.0065538606 2.4487987e-07 9.5236878e-07 6.4913244e-07 -8.6686163e-07 -0.0065538606 0 17071100 -0.0065538614 -0.0065538614 2.4105794e-07 9.3693792e-07 6.3870323e-07 -8.5246734e-07 -0.0065538614 0 17071200 -0.0065538621 -0.0065538621 2.3732268e-07 9.2187703e-07 6.2852241e-07 -8.3843141e-07 -0.0065538621 0 17071300 -0.0065538629 -0.0065538629 2.3367189e-07 9.0717526e-07 6.1858279e-07 -8.2474238e-07 -0.0065538629 0 17071400 -0.0065538636 -0.0065538636 2.3010344e-07 8.9282217e-07 6.0887739e-07 -8.1138924e-07 -0.0065538636 0 17071500 -0.0065538644 -0.0065538644 2.2661525e-07 8.7880763e-07 5.9939944e-07 -7.9836133e-07 -0.0065538644 0 17071600 -0.0065538651 -0.0065538651 2.2320527e-07 8.6512183e-07 5.9014244e-07 -7.8564846e-07 -0.0065538651 0 17071700 -0.0065538658 -0.0065538658 2.1987149e-07 8.5175527e-07 5.8110002e-07 -7.7324083e-07 -0.0065538658 0 17071800 -0.0065538665 -0.0065538665 2.1661199e-07 8.3869881e-07 5.7226608e-07 -7.6112892e-07 -0.0065538665 0 17071900 -0.0065538672 -0.0065538672 2.1342486e-07 8.2594355e-07 5.636347e-07 -7.4930368e-07 -0.0065538672 0 17072000 -0.0065538679 -0.0065538679 2.1030825e-07 8.1348091e-07 5.5520011e-07 -7.3775627e-07 -0.0065538679 0 17072100 -0.0065538686 -0.0065538686 2.0726036e-07 8.0130256e-07 5.4695678e-07 -7.2647827e-07 -0.0065538686 0 17072200 -0.0065538692 -0.0065538692 2.0427942e-07 7.8940046e-07 5.3889932e-07 -7.1546151e-07 -0.0065538692 0 17072300 -0.0065538699 -0.0065538699 2.0136372e-07 7.7776679e-07 5.3102252e-07 -7.0469816e-07 -0.0065538699 0 17072400 -0.0065538705 -0.0065538705 1.9851158e-07 7.6639403e-07 5.2332132e-07 -6.9418062e-07 -0.0065538705 0 17072500 -0.0065538711 -0.0065538711 1.9572137e-07 7.5527485e-07 5.1579085e-07 -6.8390159e-07 -0.0065538711 0 17072600 -0.0065538718 -0.0065538718 1.929915e-07 7.4440219e-07 5.0842637e-07 -6.7385405e-07 -0.0065538718 0 17072654 -0.0065538721 -0.0065538721 1.9154193e-07 7.3863105e-07 5.0451694e-07 -6.6852221e-07 -0.0065538721 0 Loop time of 44.1656 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655361135438 -0.00655387210106 -0.00655387210723 Force two-norm initial, final = 4.33947e-05 2.48293e-06 Force max component initial, final = 4.07242e-05 6.27656e-07 Final line search alpha, max atom move = 1 6.27656e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.618 | 39.618 | 39.618 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1831 | 1.1831 | 1.1831 | 0.0 | 2.68 Output | 0.02407 | 0.02407 | 0.02407 | 0.0 | 0.05 Modify | 0.031941 | 0.031941 | 0.031941 | 0.0 | 0.07 Other | | 3.308 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17072654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17072654 -0.0065507266 -0.0065507266 0.0042844374 -0.0033812067 0.0022044578 0.014030061 -0.0065507266 0 17072700 -0.0065507399 -0.0065507399 7.5469673e-06 -0.00030653543 5.5054639e-05 0.00027412169 -0.0065507399 0 17072800 -0.0065507489 -0.0065507489 1.1495683e-06 6.8652555e-06 3.8516334e-06 -7.2681839e-06 -0.0065507489 0 17072900 -0.0065507573 -0.0065507573 1.1395049e-06 7.208659e-06 3.3136024e-06 -7.1037467e-06 -0.0065507573 0 17073000 -0.0065507654 -0.0065507654 1.1287214e-06 7.0038902e-06 3.2216018e-06 -6.8393278e-06 -0.0065507654 0 17073100 -0.006550773 -0.006550773 1.1169352e-06 6.8048144e-06 3.1338382e-06 -6.5878469e-06 -0.006550773 0 17073200 -0.0065507803 -0.0065507803 1.1042751e-06 6.6125601e-06 3.0488535e-06 -6.3485883e-06 -0.0065507803 0 17073300 -0.0065507873 -0.0065507873 1.0908586e-06 6.4268722e-06 2.9665544e-06 -6.1208508e-06 -0.0065507873 0 17073400 -0.0065507939 -0.0065507939 1.0767927e-06 6.2475027e-06 2.8868537e-06 -5.9039784e-06 -0.0065507939 0 17073500 -0.0065508002 -0.0065508002 1.0621747e-06 6.0742137e-06 2.8096671e-06 -5.6973567e-06 -0.0065508002 0 17073600 -0.0065508063 -0.0065508063 1.047093e-06 5.9067768e-06 2.7349125e-06 -5.5004103e-06 -0.0065508063 0 17073700 -0.006550812 -0.006550812 1.0316279e-06 5.7449732e-06 2.6625106e-06 -5.3126001e-06 -0.006550812 0 17073800 -0.0065508176 -0.0065508176 1.0158521e-06 5.5885929e-06 2.5923844e-06 -5.1334209e-06 -0.0065508176 0 17073900 -0.0065508229 -0.0065508229 9.9983165e-07 5.4374343e-06 2.5244594e-06 -4.9623987e-06 -0.0065508229 0 17074000 -0.0065508279 -0.0065508279 9.8362599e-07 5.291304e-06 2.4586631e-06 -4.7990891e-06 -0.0065508279 0 17074100 -0.0065508328 -0.0065508328 9.6728896e-07 5.1500163e-06 2.3949256e-06 -4.643075e-06 -0.0065508328 0 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-0.0065508721 -0.0065508721 8.0525239e-07 3.967556e-06 1.8568928e-06 -3.4086917e-06 -0.0065508721 0 17075200 -0.0065508753 -0.0065508753 7.8978039e-07 3.8691944e-06 1.8117747e-06 -3.3116279e-06 -0.0065508753 0 17075300 -0.0065508784 -0.0065508784 7.7451373e-07 3.7739443e-06 1.768032e-06 -3.2184352e-06 -0.0065508784 0 17075400 -0.0065508814 -0.0065508814 7.5946345e-07 3.6816953e-06 1.7256194e-06 -3.1289244e-06 -0.0065508814 0 17075500 -0.0065508843 -0.0065508843 7.4463899e-07 3.5923412e-06 1.6844928e-06 -3.042917e-06 -0.0065508843 0 17075600 -0.0065508871 -0.0065508871 7.3004828e-07 3.5057798e-06 1.6446098e-06 -2.9602448e-06 -0.0065508871 0 17075700 -0.0065508898 -0.0065508898 7.1569791e-07 3.4219131e-06 1.6059292e-06 -2.8807485e-06 -0.0065508898 0 17075800 -0.0065508925 -0.0065508925 7.0159322e-07 3.3406463e-06 1.5684114e-06 -2.8042781e-06 -0.0065508925 0 17075900 -0.006550895 -0.006550895 6.8773846e-07 3.2618887e-06 1.5320181e-06 -2.7306914e-06 -0.006550895 0 17076000 -0.0065508975 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5.6326481e-07 2.5946029e-06 1.2223668e-06 -2.1271752e-06 -0.006550917 0 17077000 -0.0065509189 -0.0065509189 5.5221227e-07 2.5383365e-06 1.1961534e-06 -2.0778531e-06 -0.0065509189 0 17077100 -0.0065509207 -0.0065509207 5.4140506e-07 2.4837206e-06 1.1706943e-06 -2.0301997e-06 -0.0065509207 0 17077200 -0.0065509226 -0.0065509226 5.3084002e-07 2.4306998e-06 1.1459648e-06 -1.9841445e-06 -0.0065509226 0 17077300 -0.0065509243 -0.0065509243 5.205138e-07 2.3792203e-06 1.1219414e-06 -1.9396203e-06 -0.0065509243 0 17077400 -0.006550926 -0.006550926 5.1042288e-07 2.3292309e-06 1.0986012e-06 -1.8965635e-06 -0.006550926 0 17077500 -0.0065509277 -0.0065509277 5.0056355e-07 2.2806817e-06 1.0759223e-06 -1.8549133e-06 -0.0065509277 0 17077600 -0.0065509294 -0.0065509294 4.9093198e-07 2.2335249e-06 1.0538833e-06 -1.8146122e-06 -0.0065509294 0 17077700 -0.006550931 -0.006550931 4.8152424e-07 2.1877143e-06 1.0324637e-06 -1.7756053e-06 -0.006550931 0 17077800 -0.0065509326 -0.0065509326 4.7233628e-07 2.1432055e-06 1.0116436e-06 -1.7378403e-06 -0.0065509326 0 17077900 -0.0065509341 -0.0065509341 4.6336402e-07 2.0999556e-06 9.9140382e-07 -1.7012674e-06 -0.0065509341 0 17078000 -0.0065509357 -0.0065509357 4.5460329e-07 2.0579232e-06 9.7172583e-07 -1.6658392e-06 -0.0065509357 0 17078100 -0.0065509371 -0.0065509371 4.460499e-07 2.0170686e-06 9.5259173e-07 -1.6315106e-06 -0.0065509371 0 17078200 -0.0065509386 -0.0065509386 4.3769961e-07 1.9773532e-06 9.3398422e-07 -1.5982386e-06 -0.0065509386 0 17078300 -0.00655094 -0.00655094 4.2954822e-07 1.93874e-06 9.1588661e-07 -1.565982e-06 -0.00655094 0 17078400 -0.0065509414 -0.0065509414 4.2159146e-07 1.9011933e-06 8.9828273e-07 -1.5347017e-06 -0.0065509414 0 17078500 -0.0065509428 -0.0065509428 4.1382511e-07 1.8646786e-06 8.8115702e-07 -1.5043603e-06 -0.0065509428 0 17078600 -0.0065509442 -0.0065509442 4.0624498e-07 1.8291627e-06 8.644944e-07 -1.4749221e-06 -0.0065509442 0 17078700 -0.0065509455 -0.0065509455 3.9884686e-07 1.7946133e-06 8.4828032e-07 -1.4463531e-06 -0.0065509455 0 17078800 -0.0065509468 -0.0065509468 3.916266e-07 1.7609997e-06 8.3250071e-07 -1.4186206e-06 -0.0065509468 0 17078900 -0.0065509481 -0.0065509481 3.845801e-07 1.7282919e-06 8.1714199e-07 -1.3916936e-06 -0.0065509481 0 17079000 -0.0065509493 -0.0065509493 3.7770328e-07 1.6964611e-06 8.0219102e-07 -1.3655423e-06 -0.0065509493 0 17079100 -0.0065509505 -0.0065509505 3.7099209e-07 1.6654795e-06 7.8763512e-07 -1.3401383e-06 -0.0065509505 0 17079200 -0.0065509518 -0.0065509518 3.6444261e-07 1.6353203e-06 7.7346203e-07 -1.3154545e-06 -0.0065509518 0 17079300 -0.0065509529 -0.0065509529 3.5805089e-07 1.6059575e-06 7.596599e-07 -1.2914647e-06 -0.0065509529 0 17079400 -0.0065509541 -0.0065509541 3.5181311e-07 1.5773661e-06 7.4621729e-07 -1.2681441e-06 -0.0065509541 0 17079500 -0.0065509553 -0.0065509553 3.4572544e-07 1.549522e-06 7.3312311e-07 -1.2454688e-06 -0.0065509553 0 17079600 -0.0065509564 -0.0065509564 3.3978418e-07 1.5224019e-06 7.2036669e-07 -1.223416e-06 -0.0065509564 0 17079700 -0.0065509575 -0.0065509575 3.3398566e-07 1.4959832e-06 7.0793765e-07 -1.2019639e-06 -0.0065509575 0 17079800 -0.0065509586 -0.0065509586 3.2832631e-07 1.4702442e-06 6.9582604e-07 -1.1810914e-06 -0.0065509586 0 17079900 -0.0065509597 -0.0065509597 3.2280259e-07 1.445164e-06 6.8402219e-07 -1.1607784e-06 -0.0065509597 0 17080000 -0.0065509608 -0.0065509608 3.1741104e-07 1.4207222e-06 6.7251673e-07 -1.1410058e-06 -0.0065509608 0 17080100 -0.0065509618 -0.0065509618 3.121483e-07 1.3968993e-06 6.6130065e-07 -1.1217551e-06 -0.0065509618 0 17080200 -0.0065509628 -0.0065509628 3.0701105e-07 1.3736763e-06 6.5036522e-07 -1.1030084e-06 -0.0065509628 0 17080300 -0.0065509639 -0.0065509639 3.0199605e-07 1.351035e-06 6.3970199e-07 -1.0847489e-06 -0.0065509639 0 17080400 -0.0065509649 -0.0065509649 2.9710014e-07 1.3289577e-06 6.2930281e-07 -1.0669601e-06 -0.0065509649 0 17080500 -0.0065509658 -0.0065509658 2.9232022e-07 1.3074273e-06 6.1915977e-07 -1.0496265e-06 -0.0065509658 0 17080600 -0.0065509668 -0.0065509668 2.8765327e-07 1.2864274e-06 6.0926524e-07 -1.0327329e-06 -0.0065509668 0 17080700 -0.0065509678 -0.0065509678 2.8309633e-07 1.265942e-06 5.9961184e-07 -1.0162649e-06 -0.0065509678 0 17080800 -0.0065509687 -0.0065509687 2.7864652e-07 1.2459557e-06 5.9019243e-07 -1.0002086e-06 -0.0065509687 0 17080900 -0.0065509696 -0.0065509696 2.7430102e-07 1.2264536e-06 5.810001e-07 -9.8455066e-07 -0.0065509696 0 17081000 -0.0065509706 -0.0065509706 2.700571e-07 1.2074214e-06 5.7202817e-07 -9.6927824e-07 -0.0065509706 0 17081100 -0.0065509715 -0.0065509715 2.6591206e-07 1.188845e-06 5.6327017e-07 -9.54379e-07 -0.0065509715 0 17081200 -0.0065509724 -0.0065509724 2.618633e-07 1.1707111e-06 5.5471984e-07 -9.3984108e-07 -0.0065509724 0 17081300 -0.0065509732 -0.0065509732 2.5790828e-07 1.1530067e-06 5.4637114e-07 -9.2565301e-07 -0.0065509732 0 17081400 -0.0065509741 -0.0065509741 2.5404451e-07 1.1357191e-06 5.3821823e-07 -9.1180384e-07 -0.0065509741 0 17081500 -0.006550975 -0.006550975 2.5026956e-07 1.1188363e-06 5.302554e-07 -8.9828298e-07 -0.006550975 0 17081600 -0.0065509758 -0.0065509758 2.465811e-07 1.1023463e-06 5.2247722e-07 -8.8508025e-07 -0.0065509758 0 17081700 -0.0065509767 -0.0065509767 2.4297681e-07 1.0862379e-06 5.1487833e-07 -8.7218583e-07 -0.0065509767 0 17081800 -0.0065509775 -0.0065509775 2.3945448e-07 1.0705001e-06 5.0745364e-07 -8.5959028e-07 -0.0065509775 0 17081900 -0.0065509783 -0.0065509783 2.3601191e-07 1.0551221e-06 5.0019815e-07 -8.4728451e-07 -0.0065509783 0 17082000 -0.0065509791 -0.0065509791 2.3264702e-07 1.0400937e-06 4.9310707e-07 -8.3525973e-07 -0.0065509791 0 17082100 -0.0065509799 -0.0065509799 2.2935772e-07 1.0254049e-06 4.8617573e-07 -8.235075e-07 -0.0065509799 0 17082200 -0.0065509807 -0.0065509807 2.2614199e-07 1.0110461e-06 4.793996e-07 -8.1201968e-07 -0.0065509807 0 17082300 -0.0065509815 -0.0065509815 2.2299792e-07 9.970078e-07 4.7277434e-07 -8.007884e-07 -0.0065509815 0 17082400 -0.0065509822 -0.0065509822 2.1992359e-07 9.8328113e-07 4.6629572e-07 -7.8980609e-07 -0.0065509822 0 17082500 -0.006550983 -0.006550983 2.1691715e-07 9.6985725e-07 4.5995964e-07 -7.7906544e-07 -0.006550983 0 17082600 -0.0065509837 -0.0065509837 2.1397681e-07 9.5672771e-07 4.5376213e-07 -7.685594e-07 -0.0065509837 0 17082654 -0.0065509841 -0.0065509841 2.1241589e-07 9.4975724e-07 4.5047174e-07 -7.629813e-07 -0.0065509841 0 Loop time of 44.4315 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655072663702 -0.00655098412424 -0.00655098413163 Force two-norm initial, final = 3.9801e-05 2.71677e-06 Force max component initial, final = 3.70797e-05 6.79853e-07 Final line search alpha, max atom move = 1 6.79853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1767 | 1.1767 | 1.1767 | 0.0 | 2.65 Output | 0.01992 | 0.01992 | 0.01992 | 0.0 | 0.04 Modify | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.25 Other | | 3.447 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17082654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17082654 -0.0065481585 -0.0065481585 0.0039115693 -0.0028093823 0.0017212995 0.012822791 -0.0065481585 0 17082700 -0.0065481694 -0.0065481694 7.1433057e-06 -0.00025763168 3.0291837e-05 0.00024876976 -0.0065481694 0 17082800 -0.0065481768 -0.0065481768 1.2728008e-06 7.3218015e-06 3.1045595e-06 -6.6079586e-06 -0.0065481768 0 17082900 -0.0065481838 -0.0065481838 1.2541969e-06 7.5501864e-06 2.6810321e-06 -6.4686277e-06 -0.0065481838 0 17083000 -0.0065481905 -0.0065481905 1.2353817e-06 7.3385909e-06 2.6081138e-06 -6.2405597e-06 -0.0065481905 0 17083100 -0.006548197 -0.006548197 1.2161549e-06 7.1332008e-06 2.538535e-06 -6.023271e-06 -0.006548197 0 17083200 -0.0065482031 -0.0065482031 1.1966022e-06 6.9348513e-06 2.4711338e-06 -5.8161784e-06 -0.0065482031 0 17083300 -0.0065482089 -0.0065482089 1.1768008e-06 6.7432769e-06 2.4058381e-06 -5.6187124e-06 -0.0065482089 0 17083400 -0.0065482145 -0.0065482145 1.1568205e-06 6.55822e-06 2.3425809e-06 -5.4303396e-06 -0.0065482145 0 17083500 -0.0065482199 -0.0065482199 1.1367238e-06 6.3794339e-06 2.2812972e-06 -5.2505596e-06 -0.0065482199 0 17083600 -0.0065482251 -0.0065482251 1.1165674e-06 6.2066819e-06 2.2219237e-06 -5.0789034e-06 -0.0065482251 0 17083700 -0.00654823 -0.00654823 1.0964018e-06 6.0397372e-06 2.164399e-06 -4.9149308e-06 -0.00654823 0 17083800 -0.0065482347 -0.0065482347 1.0762723e-06 5.8783821e-06 2.1086636e-06 -4.7582287e-06 -0.0065482347 0 17083900 -0.0065482393 -0.0065482393 1.0562195e-06 5.7224081e-06 2.0546596e-06 -4.6084091e-06 -0.0065482393 0 17084000 -0.0065482437 -0.0065482437 1.0362794e-06 5.5716148e-06 2.0023311e-06 -4.4651077e-06 -0.0065482437 0 17084100 -0.0065482479 -0.0065482479 1.016484e-06 5.4258102e-06 1.9516236e-06 -4.3279819e-06 -0.0065482479 0 17084200 -0.0065482519 -0.0065482519 9.9686148e-07 5.2848099e-06 1.9024844e-06 -4.1967099e-06 -0.0065482519 0 17084300 -0.0065482559 -0.0065482559 9.7743687e-07 5.148437e-06 1.8548625e-06 -4.0709889e-06 -0.0065482559 0 17084400 -0.0065482596 -0.0065482596 9.5823197e-07 5.0165216e-06 1.8087084e-06 -3.9505341e-06 -0.0065482596 0 17084500 -0.0065482633 -0.0065482633 9.3926582e-07 4.8889005e-06 1.7639742e-06 -3.8350773e-06 -0.0065482633 0 17084600 -0.0065482668 -0.0065482668 9.205549e-07 4.7654172e-06 1.7206136e-06 -3.7243661e-06 -0.0065482668 0 17084700 -0.0065482702 -0.0065482702 9.0211334e-07 4.6459213e-06 1.6785814e-06 -3.6181627e-06 -0.0065482702 0 17084800 -0.0065482735 -0.0065482735 8.839532e-07 4.5302682e-06 1.6378343e-06 -3.516243e-06 -0.0065482735 0 17084900 -0.0065482766 -0.0065482766 8.6608461e-07 4.4183192e-06 1.5983303e-06 -3.4183957e-06 -0.0065482766 0 17085000 -0.0065482797 -0.0065482797 8.4851594e-07 4.309941e-06 1.5600284e-06 -3.3244216e-06 -0.0065482797 0 17085100 -0.0065482827 -0.0065482827 8.3125399e-07 4.2050052e-06 1.5228894e-06 -3.2341327e-06 -0.0065482827 0 17085200 -0.0065482856 -0.0065482856 8.1430417e-07 4.1033889e-06 1.4868751e-06 -3.1473515e-06 -0.0065482856 0 17085300 -0.0065482884 -0.0065482884 7.9767055e-07 4.0049737e-06 1.4519486e-06 -3.0639106e-06 -0.0065482884 0 17085400 -0.0065482911 -0.0065482911 7.8135608e-07 3.9096456e-06 1.4180743e-06 -2.9836517e-06 -0.0065482911 0 17085500 -0.0065482938 -0.0065482938 7.6536263e-07 3.8172955e-06 1.3852176e-06 -2.9064252e-06 -0.0065482938 0 17085600 -0.0065482963 -0.0065482963 7.4969116e-07 3.7278179e-06 1.3533453e-06 -2.8320897e-06 -0.0065482963 0 17085700 -0.0065482988 -0.0065482988 7.3434176e-07 3.6411118e-06 1.322425e-06 -2.7605115e-06 -0.0065482988 0 17085800 -0.0065483013 -0.0065483013 7.1931377e-07 3.5570798e-06 1.2924257e-06 -2.6915642e-06 -0.0065483013 0 17085900 -0.0065483036 -0.0065483036 7.0460588e-07 3.4756285e-06 1.2633171e-06 -2.6251279e-06 -0.0065483036 0 17086000 -0.0065483059 -0.0065483059 6.9021615e-07 3.3966676e-06 1.2350701e-06 -2.5610892e-06 -0.0065483059 0 17086100 -0.0065483082 -0.0065483082 6.7614214e-07 3.3201107e-06 1.2076566e-06 -2.4993409e-06 -0.0065483082 0 17086200 -0.0065483104 -0.0065483104 6.6238088e-07 3.2458743e-06 1.1810494e-06 -2.439781e-06 -0.0065483104 0 17086300 -0.0065483125 -0.0065483125 6.4892907e-07 3.1738783e-06 1.1552221e-06 -2.3823132e-06 -0.0065483125 0 17086400 -0.0065483146 -0.0065483146 6.3578298e-07 3.1040454e-06 1.1301494e-06 -2.3268458e-06 -0.0065483146 0 17086500 -0.0065483167 -0.0065483167 6.2293861e-07 3.0363013e-06 1.1058067e-06 -2.2732922e-06 -0.0065483167 0 17086600 -0.0065483187 -0.0065483187 6.1039165e-07 2.9705746e-06 1.0821702e-06 -2.2215699e-06 -0.0065483187 0 17086700 -0.0065483206 -0.0065483206 5.9813758e-07 2.9067963e-06 1.0592171e-06 -2.1716006e-06 -0.0065483206 0 17086800 -0.0065483225 -0.0065483225 5.8617168e-07 2.8449e-06 1.0369252e-06 -2.1233102e-06 -0.0065483225 0 17086900 -0.0065483244 -0.0065483244 5.7448907e-07 2.7848221e-06 1.015273e-06 -2.0766279e-06 -0.0065483244 0 17087000 -0.0065483262 -0.0065483262 5.630847e-07 2.7265009e-06 9.9423995e-07 -2.0314868e-06 -0.0065483262 0 17087100 -0.006548328 -0.006548328 5.5195345e-07 2.6698772e-06 9.7380599e-07 -1.9878229e-06 -0.006548328 0 17087200 -0.0065483298 -0.0065483298 5.4109011e-07 2.6148941e-06 9.5395184e-07 -1.9455756e-06 -0.0065483298 0 17087300 -0.0065483315 -0.0065483315 5.3048936e-07 2.5614964e-06 9.346588e-07 -1.9046871e-06 -0.0065483315 0 17087400 -0.0065483332 -0.0065483332 5.2014589e-07 2.5096312e-06 9.159089e-07 -1.8651025e-06 -0.0065483332 0 17087500 -0.0065483348 -0.0065483348 5.1005433e-07 2.4592476e-06 8.9768471e-07 -1.8267693e-06 -0.0065483348 0 17087600 -0.0065483365 -0.0065483365 5.0020932e-07 2.4102964e-06 8.7996941e-07 -1.7896378e-06 -0.0065483365 0 17087700 -0.006548338 -0.006548338 4.9060547e-07 2.3627301e-06 8.6274673e-07 -1.7536604e-06 -0.006548338 0 17087800 -0.0065483396 -0.0065483396 4.8123743e-07 2.316503e-06 8.4600099e-07 -1.7187917e-06 -0.0065483396 0 17087900 -0.0065483411 -0.0065483411 4.7209987e-07 2.2715713e-06 8.29717e-07 -1.6849886e-06 -0.0065483411 0 17088000 -0.0065483427 -0.0065483427 4.6318749e-07 2.2278923e-06 8.138801e-07 -1.6522099e-06 -0.0065483427 0 17088100 -0.0065483441 -0.0065483441 4.5449504e-07 2.1854252e-06 7.9847614e-07 -1.6204162e-06 -0.0065483441 0 17088200 -0.0065483456 -0.0065483456 4.4601732e-07 2.1441306e-06 7.8349143e-07 -1.58957e-06 -0.0065483456 0 17088300 -0.006548347 -0.006548347 4.3774919e-07 2.1039703e-06 7.6891273e-07 -1.5596354e-06 -0.006548347 0 17088400 -0.0065483484 -0.0065483484 4.2968556e-07 2.0649076e-06 7.5472728e-07 -1.5305782e-06 -0.0065483484 0 17088500 -0.0065483498 -0.0065483498 4.2182145e-07 2.0269073e-06 7.4092275e-07 -1.5023657e-06 -0.0065483498 0 17088600 -0.0065483512 -0.0065483512 4.141519e-07 1.9899351e-06 7.2748717e-07 -1.4749665e-06 -0.0065483512 0 17088700 -0.0065483525 -0.0065483525 4.0667208e-07 1.953958e-06 7.1440903e-07 -1.4483508e-06 -0.0065483525 0 17088800 -0.0065483538 -0.0065483538 3.993772e-07 1.9189444e-06 7.0167719e-07 -1.42249e-06 -0.0065483538 0 17088900 -0.0065483551 -0.0065483551 3.9226259e-07 1.8848636e-06 6.8928088e-07 -1.3973567e-06 -0.0065483551 0 17089000 -0.0065483564 -0.0065483564 3.8532364e-07 1.851686e-06 6.7720969e-07 -1.3729247e-06 -0.0065483564 0 17089100 -0.0065483577 -0.0065483577 3.7855584e-07 1.8193829e-06 6.6545357e-07 -1.349169e-06 -0.0065483577 0 17089200 -0.0065483589 -0.0065483589 3.7195476e-07 1.787927e-06 6.5400279e-07 -1.3260655e-06 -0.0065483589 0 17089300 -0.0065483601 -0.0065483601 3.6551608e-07 1.7572915e-06 6.4284796e-07 -1.3035912e-06 -0.0065483601 0 17089400 -0.0065483614 -0.0065483614 3.5923556e-07 1.7274508e-06 6.3198e-07 -1.2817241e-06 -0.0065483614 0 17089500 -0.0065483625 -0.0065483625 3.5310905e-07 1.6983801e-06 6.2139013e-07 -1.2604431e-06 -0.0065483625 0 17089600 -0.0065483637 -0.0065483637 3.4713249e-07 1.6700555e-06 6.1106986e-07 -1.2397279e-06 -0.0065483637 0 17089700 -0.0065483649 -0.0065483649 3.4130191e-07 1.6424538e-06 6.0101098e-07 -1.2195591e-06 -0.0065483649 0 17089800 -0.006548366 -0.006548366 3.3561344e-07 1.6155528e-06 5.9120557e-07 -1.1999181e-06 -0.006548366 0 17089900 -0.0065483671 -0.0065483671 3.3006331e-07 1.589331e-06 5.8164596e-07 -1.180787e-06 -0.0065483671 0 17090000 -0.0065483683 -0.0065483683 3.2464781e-07 1.5637674e-06 5.7232472e-07 -1.1621487e-06 -0.0065483683 0 17090100 -0.0065483694 -0.0065483694 3.1936335e-07 1.5388419e-06 5.6323469e-07 -1.1439866e-06 -0.0065483694 0 17090200 -0.0065483704 -0.0065483704 3.1420641e-07 1.5145353e-06 5.5436893e-07 -1.126285e-06 -0.0065483704 0 17090300 -0.0065483715 -0.0065483715 3.0917356e-07 1.4908286e-06 5.4572075e-07 -1.1090287e-06 -0.0065483715 0 17090400 -0.0065483726 -0.0065483726 3.0426147e-07 1.4677038e-06 5.3728366e-07 -1.092203e-06 -0.0065483726 0 17090500 -0.0065483736 -0.0065483736 2.9946688e-07 1.4451433e-06 5.2905138e-07 -1.075794e-06 -0.0065483736 0 17090600 -0.0065483746 -0.0065483746 2.9478662e-07 1.4231302e-06 5.2101784e-07 -1.0597882e-06 -0.0065483746 0 17090700 -0.0065483757 -0.0065483757 2.9021759e-07 1.4016482e-06 5.1317718e-07 -1.0441726e-06 -0.0065483757 0 17090800 -0.0065483767 -0.0065483767 2.8575679e-07 1.3806813e-06 5.0552372e-07 -1.0289347e-06 -0.0065483767 0 17090900 -0.0065483776 -0.0065483776 2.8140129e-07 1.3602145e-06 4.9805197e-07 -1.0140626e-06 -0.0065483776 0 17091000 -0.0065483786 -0.0065483786 2.7714823e-07 1.3402327e-06 4.9075663e-07 -9.9954467e-07 -0.0065483786 0 17091100 -0.0065483796 -0.0065483796 2.7299485e-07 1.3207219e-06 4.8363253e-07 -9.8536985e-07 -0.0065483796 0 17091200 -0.0065483806 -0.0065483806 2.6893844e-07 1.301668e-06 4.7667473e-07 -9.7152744e-07 -0.0065483806 0 17091300 -0.0065483815 -0.0065483815 2.6497637e-07 1.2830579e-06 4.6987839e-07 -9.5800716e-07 -0.0065483815 0 17091400 -0.0065483824 -0.0065483824 2.6110611e-07 1.2648785e-06 4.6323887e-07 -9.4479907e-07 -0.0065483824 0 17091500 -0.0065483834 -0.0065483834 2.5732513e-07 1.2471174e-06 4.5675166e-07 -9.3189365e-07 -0.0065483834 0 17091600 -0.0065483843 -0.0065483843 2.5363105e-07 1.2297624e-06 4.5041239e-07 -9.1928168e-07 -0.0065483843 0 17091700 -0.0065483852 -0.0065483852 2.500215e-07 1.212802e-06 4.4421684e-07 -9.069543e-07 -0.0065483852 0 17091800 -0.0065483861 -0.0065483861 2.464942e-07 1.1962246e-06 4.3816091e-07 -8.9490297e-07 -0.0065483861 0 17091900 -0.006548387 -0.006548387 2.4304692e-07 1.1800195e-06 4.3224066e-07 -8.8311945e-07 -0.006548387 0 17092000 -0.0065483878 -0.0065483878 2.3967752e-07 1.1641761e-06 4.2645227e-07 -8.7159578e-07 -0.0065483878 0 17092100 -0.0065483887 -0.0065483887 2.3638387e-07 1.1486839e-06 4.2079199e-07 -8.6032432e-07 -0.0065483887 0 17092200 -0.0065483896 -0.0065483896 2.3316397e-07 1.1335333e-06 4.1525626e-07 -8.4929766e-07 -0.0065483896 0 17092300 -0.0065483904 -0.0065483904 2.300158e-07 1.1187145e-06 4.098416e-07 -8.3850869e-07 -0.0065483904 0 17092400 -0.0065483912 -0.0065483912 2.2693746e-07 1.1042182e-06 4.0454464e-07 -8.2795049e-07 -0.0065483912 0 17092500 -0.0065483921 -0.0065483921 2.2392705e-07 1.0900355e-06 3.9936209e-07 -8.1761645e-07 -0.0065483921 0 17092600 -0.0065483929 -0.0065483929 2.2098277e-07 1.0761576e-06 3.9429082e-07 -8.0750015e-07 -0.0065483929 0 17092654 -0.0065483933 -0.0065483933 2.1941974e-07 1.0687874e-06 3.9159753e-07 -8.0212569e-07 -0.0065483933 0 Loop time of 44.15 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654815849903 -0.00654839332315 -0.00654839333128 Force two-norm initial, final = 3.61102e-05 2.85006e-06 Force max component initial, final = 3.38992e-05 6.93263e-07 Final line search alpha, max atom move = 1 6.93263e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.147 | 40.147 | 40.147 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95735 | 0.95735 | 0.95735 | 0.0 | 2.17 Output | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.01 Modify | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.11 Other | | 2.994 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17092654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17092654 -0.0065462345 -0.0065462345 0.0030157245 -0.0026622806 0.0013134359 0.010396018 -0.0065462345 0 17092700 -0.006546242 -0.006546242 5.8255674e-06 -0.00021898762 3.189418e-05 0.00020457014 -0.006546242 0 17092800 -0.0065462473 -0.0065462473 1.2545074e-06 6.7176798e-06 2.4052676e-06 -5.3594253e-06 -0.0065462473 0 17092900 -0.0065462525 -0.0065462525 1.2310009e-06 6.9100307e-06 2.04162e-06 -5.2586481e-06 -0.0065462525 0 17093000 -0.0065462574 -0.0065462574 1.2077231e-06 6.7219468e-06 1.9873829e-06 -5.0861604e-06 -0.0065462574 0 17093100 -0.006546262 -0.006546262 1.1845443e-06 6.5392986e-06 1.9357531e-06 -4.9214189e-06 -0.006546262 0 17093200 -0.0065462665 -0.0065462665 1.1615061e-06 6.3628169e-06 1.8857212e-06 -4.7640198e-06 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5.3616838e-07 2.6412623e-06 7.9831544e-07 -1.8310726e-06 -0.0065463619 0 17097000 -0.0065463635 -0.0065463635 5.2555427e-07 2.5883757e-06 7.8245603e-07 -1.7941689e-06 -0.0065463635 0 17097100 -0.0065463651 -0.0065463651 5.1520732e-07 2.5370032e-06 7.670415e-07 -1.7584227e-06 -0.0065463651 0 17097200 -0.0065463666 -0.0065463666 5.0512127e-07 2.4870944e-06 7.5205769e-07 -1.7237883e-06 -0.0065463666 0 17097300 -0.0065463681 -0.0065463681 4.952899e-07 2.438601e-06 7.3749086e-07 -1.6902221e-06 -0.0065463681 0 17097400 -0.0065463695 -0.0065463695 4.8570707e-07 2.3914761e-06 7.2332775e-07 -1.6576826e-06 -0.0065463695 0 17097500 -0.006546371 -0.006546371 4.7636671e-07 2.3456746e-06 7.0955558e-07 -1.6261301e-06 -0.006546371 0 17097600 -0.0065463724 -0.0065463724 4.6726284e-07 2.3011533e-06 6.9616193e-07 -1.5955267e-06 -0.0065463724 0 17097700 -0.0065463738 -0.0065463738 4.5838955e-07 2.2578701e-06 6.8313485e-07 -1.5658363e-06 -0.0065463738 0 17097800 -0.0065463752 -0.0065463752 4.4974104e-07 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-1.1371036e-06 -0.0065463969 0 17099700 -0.006546398 -0.006546398 3.2116213e-07 1.5992838e-06 4.8428111e-07 -1.1200786e-06 -0.006546398 0 17099800 -0.006546399 -0.006546399 3.1595097e-07 1.5745437e-06 4.7679154e-07 -1.1034824e-06 -0.006546399 0 17099900 -0.0065464001 -0.0065464001 3.1086702e-07 1.5504157e-06 4.6948623e-07 -1.0873009e-06 -0.0065464001 0 17100000 -0.0065464011 -0.0065464011 3.0590677e-07 1.5268812e-06 4.6235966e-07 -1.0715205e-06 -0.0065464011 0 17100100 -0.0065464021 -0.0065464021 3.0106682e-07 1.5039222e-06 4.5540654e-07 -1.0561283e-06 -0.0065464021 0 17100200 -0.0065464031 -0.0065464031 2.9634385e-07 1.4815216e-06 4.4862169e-07 -1.0411117e-06 -0.0065464031 0 17100300 -0.0065464041 -0.0065464041 2.9173463e-07 1.4596624e-06 4.4200016e-07 -1.0264587e-06 -0.0065464041 0 17100400 -0.0065464051 -0.0065464051 2.8723602e-07 1.4383286e-06 4.3553712e-07 -1.0121577e-06 -0.0065464051 0 17100500 -0.0065464061 -0.0065464061 2.8284499e-07 1.4175045e-06 4.2922793e-07 -9.981975e-07 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-0.0065464229 -0.0065464229 2.163628e-07 1.1012575e-06 3.333702e-07 -7.8553934e-07 -0.0065464229 0 17102500 -0.0065464237 -0.0065464237 2.1359862e-07 1.0880256e-06 3.2935901e-07 -7.7658871e-07 -0.0065464237 0 17102600 -0.0065464245 -0.0065464245 2.1089459e-07 1.075071e-06 3.2543201e-07 -7.6781922e-07 -0.0065464245 0 17102654 -0.006546425 -0.006546425 2.0945884e-07 1.0681881e-06 3.2334561e-07 -7.6315723e-07 -0.006546425 0 Loop time of 44.1452 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654623446762 -0.00654642496578 -0.00654642497369 Force two-norm initial, final = 2.95664e-05 2.81215e-06 Force max component initial, final = 2.74913e-05 6.56327e-07 Final line search alpha, max atom move = 1 6.56327e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.173 | 40.173 | 40.173 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94669 | 0.94669 | 0.94669 | 0.0 | 2.14 Output | 0.0035126 | 0.0035126 | 0.0035126 | 0.0 | 0.01 Modify | 0.051972 | 0.051972 | 0.051972 | 0.0 | 0.12 Other | | 2.97 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17102654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17102654 -0.0065443004 -0.0065443004 0.0030408129 -0.0012400313 0.0013587231 0.0090037469 -0.0065443004 0 17102700 -0.0065443056 -0.0065443056 5.637585e-06 -0.00015487741 5.5194947e-06 0.00016627067 -0.0065443056 0 17102800 -0.0065443093 -0.0065443093 1.1284523e-06 5.7223034e-06 1.757286e-06 -4.0942325e-06 -0.0065443093 0 17102900 -0.0065443129 -0.0065443129 1.1048223e-06 5.8203938e-06 1.5274143e-06 -4.0333413e-06 -0.0065443129 0 17103000 -0.0065443163 -0.0065443163 1.0816627e-06 5.6693006e-06 1.4885335e-06 -3.912846e-06 -0.0065443163 0 17103100 -0.0065443196 -0.0065443196 1.0588708e-06 5.522583e-06 1.451431e-06 -3.7974017e-06 -0.0065443196 0 17103200 -0.0065443229 -0.0065443229 1.036459e-06 5.3806818e-06 1.4154596e-06 -3.6867644e-06 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-0.0065444362 0 17110600 -0.0065444371 -0.0065444371 2.5449686e-07 1.2952137e-06 3.4580491e-07 -8.7752802e-07 -0.0065444371 0 17110700 -0.006544438 -0.006544438 2.5087283e-07 1.2781394e-06 3.4122847e-07 -8.6674936e-07 -0.006544438 0 17110800 -0.0065444388 -0.0065444388 2.473325e-07 1.2614514e-06 3.367554e-07 -8.5620926e-07 -0.0065444388 0 17110900 -0.0065444397 -0.0065444397 2.4387354e-07 1.2451386e-06 3.3238272e-07 -8.4590064e-07 -0.0065444397 0 17111000 -0.0065444406 -0.0065444406 2.4049375e-07 1.2291903e-06 3.2810763e-07 -8.3581664e-07 -0.0065444406 0 17111100 -0.0065444414 -0.0065444414 2.3719094e-07 1.2135961e-06 3.2392737e-07 -8.2595064e-07 -0.0065444414 0 17111200 -0.0065444423 -0.0065444423 2.3396302e-07 1.198346e-06 3.1983927e-07 -8.1629626e-07 -0.0065444423 0 17111300 -0.0065444431 -0.0065444431 2.3080794e-07 1.1834304e-06 3.1584077e-07 -8.0684736e-07 -0.0065444431 0 17111400 -0.0065444439 -0.0065444439 2.277237e-07 1.1688397e-06 3.1192934e-07 -7.9759798e-07 -0.0065444439 0 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-0.0065444519 -0.0065444519 2.003814e-07 1.0389423e-06 2.7710892e-07 -7.1490702e-07 -0.0065444519 0 17112500 -0.0065444527 -0.0065444527 1.9796105e-07 1.0273852e-06 2.740114e-07 -7.0751339e-07 -0.0065444527 0 17112600 -0.0065444535 -0.0065444535 1.9559183e-07 1.0160609e-06 2.7097645e-07 -7.0026189e-07 -0.0065444535 0 17112654 -0.0065444539 -0.0065444539 1.9433322e-07 1.0100405e-06 2.6936301e-07 -6.9640383e-07 -0.0065444539 0 Loop time of 44.2197 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654430040536 -0.00654445385047 -0.006544453858 Force two-norm initial, final = 2.50994e-05 2.74258e-06 Force max component initial, final = 2.38148e-05 6.12517e-07 Final line search alpha, max atom move = 1 6.12517e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.39 | 39.39 | 39.39 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0853 | 1.0853 | 1.0853 | 0.0 | 2.45 Output | 0.02403 | 0.02403 | 0.02403 | 0.0 | 0.05 Modify | 0.089391 | 0.089391 | 0.089391 | 0.0 | 0.20 Other | | 3.631 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17112654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17112654 -0.0065434391 -0.0065434391 0.0014525705 -0.0010604241 0.00061629562 0.0048018399 -0.0065434391 0 17112700 -0.006543441 -0.006543441 3.0069106e-06 -9.3822182e-05 1.0135956e-05 9.2706957e-05 -0.006543441 0 17112800 -0.0065434429 -0.0065434429 8.231897e-07 3.8386669e-06 1.1129507e-06 -2.4820485e-06 -0.0065434429 0 17112900 -0.0065434448 -0.0065434448 8.0478937e-07 3.903745e-06 9.6201822e-07 -2.4513951e-06 -0.0065434448 0 17113000 -0.0065434466 -0.0065434466 7.8684613e-07 3.8092613e-06 9.3880078e-07 -2.3875237e-06 -0.0065434466 0 17113100 -0.0065434484 -0.0065434484 7.6932325e-07 3.7173796e-06 9.1667145e-07 -2.3260813e-06 -0.0065434484 0 17113200 -0.0065434501 -0.0065434501 7.5221589e-07 3.6284004e-06 8.9520784e-07 -2.2669605e-06 -0.0065434501 0 17113300 -0.0065434518 -0.0065434518 7.3551858e-07 3.5422226e-06 8.7438769e-07 -2.2100546e-06 -0.0065434518 0 17113400 -0.0065434535 -0.0065434535 7.1922547e-07 3.4587482e-06 8.541905e-07 -2.1552623e-06 -0.0065434535 0 17113500 -0.0065434551 -0.0065434551 7.0333034e-07 3.3778825e-06 8.3459641e-07 -2.1024879e-06 -0.0065434551 0 17113600 -0.0065434566 -0.0065434566 6.8782671e-07 3.2995346e-06 8.1558618e-07 -2.0516406e-06 -0.0065434566 0 17113700 -0.0065434582 -0.0065434582 6.7270784e-07 3.2236168e-06 7.9714117e-07 -2.0026345e-06 -0.0065434582 0 17113800 -0.0065434596 -0.0065434596 6.5796679e-07 3.1500448e-06 7.7924334e-07 -1.9553878e-06 -0.0065434596 0 17113900 -0.0065434611 -0.0065434611 6.4359645e-07 3.0787375e-06 7.6187517e-07 -1.9098233e-06 -0.0065434611 0 17114000 -0.0065434625 -0.0065434625 6.2958962e-07 3.0096167e-06 7.4501977e-07 -1.8658676e-06 -0.0065434625 0 17114100 -0.0065434639 -0.0065434639 6.1593894e-07 2.942607e-06 7.2866071e-07 -1.8234509e-06 -0.0065434639 0 17114200 -0.0065434653 -0.0065434653 6.0263706e-07 2.8776362e-06 7.1278217e-07 -1.7825071e-06 -0.0065434653 0 17114300 -0.0065434667 -0.0065434667 5.8967653e-07 2.8146342e-06 6.9736875e-07 -1.7429733e-06 -0.0065434667 0 17114400 -0.006543468 -0.006543468 5.7704987e-07 2.7535339e-06 6.8240559e-07 -1.7047898e-06 -0.006543468 0 17114500 -0.0065434693 -0.0065434693 5.6474965e-07 2.6942704e-06 6.6787833e-07 -1.6678998e-06 -0.0065434693 0 17114600 -0.0065434705 -0.0065434705 5.5276842e-07 2.6367815e-06 6.53773e-07 -1.6322492e-06 -0.0065434705 0 17114700 -0.0065434718 -0.0065434718 5.4109876e-07 2.5810069e-06 6.4007616e-07 -1.5977868e-06 -0.0065434718 0 17114800 -0.006543473 -0.006543473 5.2973333e-07 2.5268887e-06 6.2677477e-07 -1.5644635e-06 -0.006543473 0 17114900 -0.0065434742 -0.0065434742 5.1866483e-07 2.4743711e-06 6.1385622e-07 -1.5322328e-06 -0.0065434742 0 17115000 -0.0065434754 -0.0065434754 5.0788603e-07 2.4234003e-06 6.013083e-07 -1.5010505e-06 -0.0065434754 0 17115100 -0.0065434766 -0.0065434766 4.973898e-07 2.3739244e-06 5.8911922e-07 -1.4708742e-06 -0.0065434766 0 17115200 -0.0065434777 -0.0065434777 4.8716908e-07 2.3258935e-06 5.7727755e-07 -1.4416638e-06 -0.0065434777 0 17115300 -0.0065434789 -0.0065434789 4.7721691e-07 2.2792593e-06 5.6577227e-07 -1.4133808e-06 -0.0065434789 0 17115400 -0.00654348 -0.00654348 4.6752644e-07 2.2339754e-06 5.5459268e-07 -1.3859887e-06 -0.00654348 0 17115500 -0.0065434811 -0.0065434811 4.5809095e-07 2.189997e-06 5.4372846e-07 -1.3594526e-06 -0.0065434811 0 17115600 -0.0065434822 -0.0065434822 4.489038e-07 2.147281e-06 5.3316961e-07 -1.3337392e-06 -0.0065434822 0 17115700 -0.0065434832 -0.0065434832 4.3995849e-07 2.1057856e-06 5.2290648e-07 -1.3088166e-06 -0.0065434832 0 17115800 -0.0065434843 -0.0065434843 4.3124865e-07 2.0654707e-06 5.1292972e-07 -1.2846545e-06 -0.0065434843 0 17115900 -0.0065434853 -0.0065434853 4.2276801e-07 2.0262977e-06 5.0323029e-07 -1.2612239e-06 -0.0065434853 0 17116000 -0.0065434863 -0.0065434863 4.1451044e-07 1.988229e-06 4.9379945e-07 -1.2384972e-06 -0.0065434863 0 17116100 -0.0065434874 -0.0065434874 4.0646994e-07 1.9512288e-06 4.8462876e-07 -1.2164478e-06 -0.0065434874 0 17116200 -0.0065434884 -0.0065434884 3.9864063e-07 1.9152622e-06 4.7571004e-07 -1.1950503e-06 -0.0065434884 0 17116300 -0.0065434893 -0.0065434893 3.9101678e-07 1.8802956e-06 4.6703539e-07 -1.1742807e-06 -0.0065434893 0 17116400 -0.0065434903 -0.0065434903 3.8359276e-07 1.8462968e-06 4.5859715e-07 -1.1541157e-06 -0.0065434903 0 17116500 -0.0065434913 -0.0065434913 3.763631e-07 1.8132345e-06 4.5038795e-07 -1.1345331e-06 -0.0065434913 0 17116600 -0.0065434922 -0.0065434922 3.6932244e-07 1.7810785e-06 4.4240064e-07 -1.1155119e-06 -0.0065434922 0 17116700 -0.0065434932 -0.0065434932 3.6246555e-07 1.7497998e-06 4.346283e-07 -1.0970315e-06 -0.0065434932 0 17116800 -0.0065434941 -0.0065434941 3.5578733e-07 1.7193704e-06 4.2706425e-07 -1.0790726e-06 -0.0065434941 0 17116900 -0.006543495 -0.006543495 3.4928281e-07 1.689763e-06 4.1970204e-07 -1.0616166e-06 -0.006543495 0 17117000 -0.0065434959 -0.0065434959 3.4294715e-07 1.6609516e-06 4.125354e-07 -1.0446455e-06 -0.0065434959 0 17117100 -0.0065434968 -0.0065434968 3.3677561e-07 1.6329109e-06 4.0555828e-07 -1.0281423e-06 -0.0065434968 0 17117200 -0.0065434977 -0.0065434977 3.3076361e-07 1.6056165e-06 3.9876486e-07 -1.0120906e-06 -0.0065434977 0 17117300 -0.0065434986 -0.0065434986 3.2490664e-07 1.579045e-06 3.9214948e-07 -9.9647453e-07 -0.0065434986 0 17117400 -0.0065434995 -0.0065434995 3.1920036e-07 1.5531735e-06 3.8570667e-07 -9.8127909e-07 -0.0065434995 0 17117500 -0.0065435004 -0.0065435004 3.1364051e-07 1.5279802e-06 3.7943112e-07 -9.6648974e-07 -0.0065435004 0 17117600 -0.0065435012 -0.0065435012 3.0822296e-07 1.5034437e-06 3.7331775e-07 -9.5209261e-07 -0.0065435012 0 17117700 -0.0065435021 -0.0065435021 3.0294368e-07 1.4795438e-06 3.6736159e-07 -9.3807432e-07 -0.0065435021 0 17117800 -0.0065435029 -0.0065435029 2.9779876e-07 1.4562605e-06 3.6155785e-07 -9.2442209e-07 -0.0065435029 0 17117900 -0.0065435037 -0.0065435037 2.9278441e-07 1.4335749e-06 3.5590193e-07 -9.1112355e-07 -0.0065435037 0 17118000 -0.0065435046 -0.0065435046 2.8789691e-07 1.4114683e-06 3.5038933e-07 -8.981669e-07 -0.0065435046 0 17118100 -0.0065435054 -0.0065435054 2.8313268e-07 1.3899231e-06 3.4501574e-07 -8.8554078e-07 -0.0065435054 0 17118200 -0.0065435062 -0.0065435062 2.7848822e-07 1.3689219e-06 3.3977695e-07 -8.7323424e-07 -0.0065435062 0 17118300 -0.006543507 -0.006543507 2.7396011e-07 1.3484482e-06 3.3466892e-07 -8.6123681e-07 -0.006543507 0 17118400 -0.0065435078 -0.0065435078 2.6954508e-07 1.3284859e-06 3.2968772e-07 -8.4953836e-07 -0.0065435078 0 17118500 -0.0065435086 -0.0065435086 2.652399e-07 1.3090193e-06 3.2482957e-07 -8.3812919e-07 -0.0065435086 0 17118600 -0.0065435094 -0.0065435094 2.6104147e-07 1.2900336e-06 3.2009078e-07 -8.2699995e-07 -0.0065435094 0 17118700 -0.0065435101 -0.0065435101 2.5694675e-07 1.2715141e-06 3.1546783e-07 -8.1614165e-07 -0.0065435101 0 17118800 -0.0065435109 -0.0065435109 2.5295282e-07 1.2534468e-06 3.1095726e-07 -8.0554562e-07 -0.0065435109 0 17118900 -0.0065435117 -0.0065435117 2.4905681e-07 1.2358182e-06 3.0655576e-07 -7.9520355e-07 -0.0065435117 0 17119000 -0.0065435124 -0.0065435124 2.4525594e-07 1.2186151e-06 3.0226009e-07 -7.8510741e-07 -0.0065435124 0 17119100 -0.0065435132 -0.0065435132 2.4154753e-07 1.2018249e-06 2.9806716e-07 -7.7524948e-07 -0.0065435132 0 17119200 -0.0065435139 -0.0065435139 2.3792898e-07 1.1854353e-06 2.9397397e-07 -7.6562231e-07 -0.0065435139 0 17119300 -0.0065435147 -0.0065435147 2.3439772e-07 1.1694343e-06 2.8997756e-07 -7.5621874e-07 -0.0065435147 0 17119400 -0.0065435154 -0.0065435154 2.3095131e-07 1.1538107e-06 2.8607514e-07 -7.4703187e-07 -0.0065435154 0 17119500 -0.0065435161 -0.0065435161 2.2758735e-07 1.1385531e-06 2.8226397e-07 -7.3805505e-07 -0.0065435161 0 17119600 -0.0065435169 -0.0065435169 2.2430353e-07 1.123651e-06 2.7854141e-07 -7.2928183e-07 -0.0065435169 0 17119700 -0.0065435176 -0.0065435176 2.210976e-07 1.1090939e-06 2.749049e-07 -7.2070604e-07 -0.0065435176 0 17119800 -0.0065435183 -0.0065435183 2.1796736e-07 1.0948719e-06 2.7135195e-07 -7.1232173e-07 -0.0065435183 0 17119900 -0.006543519 -0.006543519 2.1491069e-07 1.080975e-06 2.6788017e-07 -7.0412313e-07 -0.006543519 0 17120000 -0.0065435197 -0.0065435197 2.1192556e-07 1.0673941e-06 2.6448725e-07 -6.961047e-07 -0.0065435197 0 17120100 -0.0065435204 -0.0065435204 2.0900993e-07 1.05412e-06 2.6117092e-07 -6.8826109e-07 -0.0065435204 0 17120200 -0.0065435211 -0.0065435211 2.0616189e-07 1.0411438e-06 2.5792901e-07 -6.8058711e-07 -0.0065435211 0 17120300 -0.0065435218 -0.0065435218 2.0337954e-07 1.028457e-06 2.5475941e-07 -6.7307781e-07 -0.0065435218 0 17120400 -0.0065435224 -0.0065435224 2.0066108e-07 1.0160515e-06 2.5166009e-07 -6.6572834e-07 -0.0065435224 0 17120500 -0.0065435231 -0.0065435231 1.9800472e-07 1.0039192e-06 2.4862905e-07 -6.5853406e-07 -0.0065435231 0 17120600 -0.0065435238 -0.0065435238 1.9540875e-07 9.9205236e-07 2.456644e-07 -6.514905e-07 -0.0065435238 0 17120700 -0.0065435245 -0.0065435245 1.928715e-07 9.8044355e-07 2.4276426e-07 -6.4459331e-07 -0.0065435245 0 17120800 -0.0065435251 -0.0065435251 1.9039135e-07 9.6908551e-07 2.3992685e-07 -6.3783831e-07 -0.0065435251 0 17120900 -0.0065435258 -0.0065435258 1.8796673e-07 9.5797122e-07 2.3715042e-07 -6.3122146e-07 -0.0065435258 0 17121000 -0.0065435264 -0.0065435264 1.8559611e-07 9.4709389e-07 2.3443328e-07 -6.2473883e-07 -0.0065435264 0 17121100 -0.0065435271 -0.0065435271 1.8327803e-07 9.3644694e-07 2.317738e-07 -6.1838667e-07 -0.0065435271 0 17121200 -0.0065435277 -0.0065435277 1.8101104e-07 9.2602403e-07 2.291704e-07 -6.1216131e-07 -0.0065435277 0 17121300 -0.0065435284 -0.0065435284 1.7879376e-07 9.1581896e-07 2.2662155e-07 -6.0605923e-07 -0.0065435284 0 17121400 -0.006543529 -0.006543529 1.7662484e-07 9.0582577e-07 2.2412576e-07 -6.0007701e-07 -0.006543529 0 17121500 -0.0065435296 -0.0065435296 1.7450294e-07 8.9603863e-07 2.2168156e-07 -5.9421137e-07 -0.0065435296 0 17121600 -0.0065435303 -0.0065435303 1.7242683e-07 8.8645199e-07 2.1928759e-07 -5.884591e-07 -0.0065435303 0 17121700 -0.0065435309 -0.0065435309 1.7039525e-07 8.7706038e-07 2.1694249e-07 -5.8281711e-07 -0.0065435309 0 17121800 -0.0065435315 -0.0065435315 1.6840702e-07 8.6785856e-07 2.1464494e-07 -5.7728242e-07 -0.0065435315 0 17121900 -0.0065435321 -0.0065435321 1.6646097e-07 8.5884139e-07 2.1239366e-07 -5.7185215e-07 -0.0065435321 0 17122000 -0.0065435327 -0.0065435327 1.6455597e-07 8.5000396e-07 2.1018744e-07 -5.6652349e-07 -0.0065435327 0 17122100 -0.0065435333 -0.0065435333 1.6269092e-07 8.4134146e-07 2.0802506e-07 -5.6129376e-07 -0.0065435333 0 17122200 -0.0065435339 -0.0065435339 1.6086478e-07 8.3284924e-07 2.0590538e-07 -5.5616029e-07 -0.0065435339 0 17122300 -0.0065435345 -0.0065435345 1.5907649e-07 8.2452281e-07 2.0382726e-07 -5.511206e-07 -0.0065435345 0 17122400 -0.0065435351 -0.0065435351 1.5732506e-07 8.1635778e-07 2.0178961e-07 -5.461722e-07 -0.0065435351 0 17122500 -0.0065435357 -0.0065435357 1.5560954e-07 8.0834994e-07 1.9979139e-07 -5.4131271e-07 -0.0065435357 0 17122600 -0.0065435363 -0.0065435363 1.5392897e-07 8.0049519e-07 1.9783156e-07 -5.3653985e-07 -0.0065435363 0 17122654 -0.0065435366 -0.0065435366 1.5303567e-07 7.9631587e-07 1.9678886e-07 -5.3399773e-07 -0.0065435366 0 Loop time of 44.2515 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654343905646 -0.00654353663282 -0.00654353663868 Force two-norm initial, final = 1.38569e-05 2.41942e-06 Force max component initial, final = 1.27036e-05 4.98868e-07 Final line search alpha, max atom move = 1 4.98868e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.585 | 39.585 | 39.585 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9673 | 0.9673 | 0.9673 | 0.0 | 2.19 Output | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.01 Modify | 0.069011 | 0.069011 | 0.069011 | 0.0 | 0.16 Other | | 3.627 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17122654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17122654 -0.0065433736 -0.0065433736 0.00022652533 -0.00065475697 -0.00015785941 0.0014921924 -0.0065433736 0 17122700 -0.0065433741 -0.0065433741 8.006147e-07 -3.10245e-05 -1.1075729e-06 3.4533917e-05 -0.0065433741 0 17122800 -0.0065433749 -0.0065433749 4.0535326e-07 1.8197413e-06 4.8935942e-07 -1.0930409e-06 -0.0065433749 0 17122900 -0.0065433757 -0.0065433757 3.9671513e-07 1.8303396e-06 4.4478012e-07 -1.0849743e-06 -0.0065433757 0 17123000 -0.0065433764 -0.0065433764 3.883269e-07 1.7930914e-06 4.3561648e-07 -1.0637272e-06 -0.0065433764 0 17123100 -0.0065433772 -0.0065433772 3.801686e-07 1.7568319e-06 4.2683137e-07 -1.0431574e-06 -0.0065433772 0 17123200 -0.006543378 -0.006543378 3.7223405e-07 1.7216427e-06 4.1830093e-07 -1.0232415e-06 -0.006543378 0 17123300 -0.0065433787 -0.0065433787 3.6451714e-07 1.6874886e-06 4.1001667e-07 -1.0039539e-06 -0.0065433787 0 17123400 -0.0065433794 -0.0065433794 3.5701188e-07 1.6543352e-06 4.0197072e-07 -9.8527024e-07 -0.0065433794 0 17123500 -0.0065433802 -0.0065433802 3.4971242e-07 1.6221491e-06 3.9415547e-07 -9.6716734e-07 -0.0065433802 0 17123600 -0.0065433809 -0.0065433809 3.4261302e-07 1.5908985e-06 3.8656354e-07 -9.4962299e-07 -0.0065433809 0 17123700 -0.0065433816 -0.0065433816 3.3570809e-07 1.5605524e-06 3.7918783e-07 -9.3261592e-07 -0.0065433816 0 17123800 -0.0065433823 -0.0065433823 3.2899217e-07 1.531081e-06 3.7202142e-07 -9.1612587e-07 -0.0065433823 0 17123900 -0.006543383 -0.006543383 3.2245992e-07 1.5024555e-06 3.6505767e-07 -9.0013342e-07 -0.006543383 0 17124000 -0.0065433837 -0.0065433837 3.1610612e-07 1.4746482e-06 3.5829014e-07 -8.8461998e-07 -0.0065433837 0 17124100 -0.0065433844 -0.0065433844 3.099257e-07 1.4476323e-06 3.5171259e-07 -8.6956781e-07 -0.0065433844 0 17124200 -0.006543385 -0.006543385 3.0391371e-07 1.421382e-06 3.4531899e-07 -8.5495988e-07 -0.006543385 0 17124300 -0.0065433857 -0.0065433857 2.9806531e-07 1.3958724e-06 3.3910352e-07 -8.4077994e-07 -0.0065433857 0 17124400 -0.0065433864 -0.0065433864 2.9237582e-07 1.3710792e-06 3.3306056e-07 -8.2701236e-07 -0.0065433864 0 17124417 -0.0065433865 -0.0065433865 2.9147993e-07 1.3671773e-06 3.3210932e-07 -8.248468e-07 -0.0065433865 0 Loop time of 7.83383 on 1 procs for 1763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654337359107 -0.00654338648304 -0.00654338648304 Force two-norm initial, final = 5.18546e-06 2.56383e-06 Force max component initial, final = 3.94816e-06 4.98826e-07 Final line search alpha, max atom move = 0.5 2.49413e-07 Iterations, force evaluations = 1763 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0778 | 7.0778 | 7.0778 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17142 | 0.17142 | 0.17142 | 0.0 | 2.19 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.01 Modify | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.29 Other | | 0.5614 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17124417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17124417 -0.0065436758 -0.0065436758 -0.0004148869 8.235902e-05 -1.3469533e-05 -0.0013135502 -0.0065436758 0 17124500 -0.0065436763 -0.0065436763 1.3229046e-07 1.6829347e-06 6.2718675e-07 -1.9132501e-06 -0.0065436763 0 17124600 -0.0065436769 -0.0065436769 1.371617e-07 7.2170464e-07 1.738118e-07 -4.8403135e-07 -0.0065436769 0 17124700 -0.0065436774 -0.0065436774 1.3576713e-07 7.1422743e-07 1.7255562e-07 -4.7948166e-07 -0.0065436774 0 17124800 -0.0065436779 -0.0065436779 1.3439943e-07 7.0780017e-07 1.7098365e-07 -4.7558551e-07 -0.0065436779 0 17124900 -0.0065436784 -0.0065436784 1.3305902e-07 7.0149327e-07 1.6943932e-07 -4.7175553e-07 -0.0065436784 0 17125000 -0.006543679 -0.006543679 1.3174517e-07 6.953018e-07 1.6792355e-07 -4.6798983e-07 -0.006543679 0 17125100 -0.0065436795 -0.0065436795 1.3045718e-07 6.8922279e-07 1.6643558e-07 -4.6428683e-07 -0.0065436795 0 17125200 -0.00654368 -0.00654368 1.2919438e-07 6.8325338e-07 1.6497471e-07 -4.6064494e-07 -0.00654368 0 17125300 -0.0065436805 -0.0065436805 1.2795612e-07 6.7739074e-07 1.6354027e-07 -4.5706264e-07 -0.0065436805 0 17125400 -0.006543681 -0.006543681 1.2674177e-07 6.7163221e-07 1.6213158e-07 -4.5353848e-07 -0.006543681 0 17125500 -0.0065436815 -0.0065436815 1.2555069e-07 6.6597514e-07 1.6074797e-07 -4.5007102e-07 -0.0065436815 0 17125600 -0.006543682 -0.006543682 1.243823e-07 6.6041697e-07 1.5938882e-07 -4.466589e-07 -0.006543682 0 17125700 -0.0065436825 -0.0065436825 1.2323602e-07 6.5495525e-07 1.5805354e-07 -4.4330074e-07 -0.0065436825 0 17125800 -0.006543683 -0.006543683 1.2211127e-07 6.4958756e-07 1.5674151e-07 -4.3999526e-07 -0.006543683 0 17125900 -0.0065436835 -0.0065436835 1.2100751e-07 6.443116e-07 1.5545216e-07 -4.3674121e-07 -0.0065436835 0 17126000 -0.006543684 -0.006543684 1.1992422e-07 6.3912508e-07 1.5418494e-07 -4.3353736e-07 -0.006543684 0 17126100 -0.0065436845 -0.0065436845 1.1886088e-07 6.3402583e-07 1.529393e-07 -4.3038248e-07 -0.0065436845 0 17126200 -0.006543685 -0.006543685 1.1781697e-07 6.290117e-07 1.517147e-07 -4.272755e-07 -0.006543685 0 17126300 -0.0065436855 -0.0065436855 1.1679202e-07 6.2408065e-07 1.5051064e-07 -4.2421522e-07 -0.0065436855 0 17126400 -0.006543686 -0.006543686 1.1578556e-07 6.1923064e-07 1.4932663e-07 -4.2120061e-07 -0.006543686 0 17126500 -0.0065436864 -0.0065436864 1.1479712e-07 6.1445975e-07 1.4816218e-07 -4.1823057e-07 -0.0065436864 0 17126600 -0.0065436869 -0.0065436869 1.1382625e-07 6.0976606e-07 1.4701682e-07 -4.1530413e-07 -0.0065436869 0 17126700 -0.0065436874 -0.0065436874 1.1287254e-07 6.0514776e-07 1.458901e-07 -4.1242024e-07 -0.0065436874 0 17126800 -0.0065436879 -0.0065436879 1.1193554e-07 6.0060305e-07 1.4478156e-07 -4.0957798e-07 -0.0065436879 0 17126900 -0.0065436883 -0.0065436883 1.1101487e-07 5.961302e-07 1.4369079e-07 -4.0677637e-07 -0.0065436883 0 17127000 -0.0065436888 -0.0065436888 1.1011011e-07 5.9172753e-07 1.4261735e-07 -4.0401455e-07 -0.0065436888 0 17127100 -0.0065436893 -0.0065436893 1.0922089e-07 5.873934e-07 1.4156087e-07 -4.0129158e-07 -0.0065436893 0 17127194 -0.0065436897 -0.0065436897 1.0840753e-07 5.8342275e-07 1.4059319e-07 -3.9879335e-07 -0.0065436897 0 Loop time of 12.2578 on 1 procs for 2777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654367581054 -0.00654368969526 -0.00654368969526 Force two-norm initial, final = 4.18126e-06 2.14964e-06 Force max component initial, final = 3.47556e-06 4.36194e-07 Final line search alpha, max atom move = 0.5 2.18097e-07 Iterations, force evaluations = 2777 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38029 | 0.38029 | 0.38029 | 0.0 | 3.10 Output | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Modify | 0.064267 | 0.064267 | 0.064267 | 0.0 | 0.52 Other | | 0.9856 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17127194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17127194 -0.0065444528 -0.0065444528 -0.0010930981 0.00082310203 -0.00032370548 -0.0037786908 -0.0065444528 0 17127200 -0.0065444532 -0.0065444532 -0.00046303893 0.00077885795 -1.8971907e-05 -0.0021490028 -0.0065444532 0 17127300 -0.0065444541 -0.0065444541 -4.9635291e-07 -1.814886e-07 -1.1350485e-06 -1.7252165e-07 -0.0065444541 0 17127400 -0.0065444547 -0.0065444547 -4.7808183e-07 -1.5202697e-06 -4.2317852e-07 5.0920272e-07 -0.0065444547 0 17127500 -0.0065444553 -0.0065444553 -4.6170602e-07 -1.4710172e-06 -4.0595367e-07 4.9185275e-07 -0.0065444553 0 17127600 -0.0065444559 -0.0065444559 -4.4591099e-07 -1.4203949e-06 -3.9197507e-07 4.7463701e-07 -0.0065444559 0 17127700 -0.0065444565 -0.0065444565 -4.3067469e-07 -1.3713591e-06 -3.7845797e-07 4.5779296e-07 -0.0065444565 0 17127800 -0.006544457 -0.006544457 -4.1597491e-07 -1.3238664e-06 -3.6537867e-07 4.4132029e-07 -0.006544457 0 17127900 -0.0065444576 -0.0065444576 -4.0179042e-07 -1.2778671e-06 -3.5272213e-07 4.2521798e-07 -0.0065444576 0 17128000 -0.0065444581 -0.0065444581 -3.8810093e-07 -1.2333132e-06 -3.4047389e-07 4.0948431e-07 -0.0065444581 0 17128100 -0.0065444586 -0.0065444586 -3.7488709e-07 -1.1901582e-06 -3.2862004e-07 3.9411695e-07 -0.0065444586 0 17128200 -0.0065444591 -0.0065444591 -3.6213039e-07 -1.148357e-06 -3.1714715e-07 3.7911299e-07 -0.0065444591 0 17128300 -0.0065444596 -0.0065444596 -3.4981315e-07 -1.1078662e-06 -3.060423e-07 3.6446905e-07 -0.0065444596 0 17128400 -0.0065444601 -0.0065444601 -3.3791849e-07 -1.0686437e-06 -2.9529305e-07 3.5018128e-07 -0.0065444601 0 17128500 -0.0065444605 -0.0065444605 -3.2643022e-07 -1.0306487e-06 -2.8488738e-07 3.3624547e-07 -0.0065444605 0 17128600 -0.006544461 -0.006544461 -3.153329e-07 -9.9384199e-07 -2.7481374e-07 3.2265704e-07 -0.006544461 0 17128700 -0.0065444614 -0.0065444614 -3.0461172e-07 -9.5818535e-07 -2.6506096e-07 3.0941116e-07 -0.0065444614 0 17128800 -0.0065444619 -0.0065444619 -2.9425253e-07 -9.2364198e-07 -2.556183e-07 2.9650269e-07 -0.0065444619 0 17128900 -0.0065444623 -0.0065444623 -2.8424178e-07 -8.9017624e-07 -2.4647538e-07 2.8392629e-07 -0.0065444623 0 17129000 -0.0065444627 -0.0065444627 -2.7456645e-07 -8.5775363e-07 -2.3762219e-07 2.7167645e-07 -0.0065444627 0 17129100 -0.0065444631 -0.0065444631 -2.6521415e-07 -8.2634085e-07 -2.2904911e-07 2.597475e-07 -0.0065444631 0 17129200 -0.0065444635 -0.0065444635 -2.5617294e-07 -7.9590561e-07 -2.2074681e-07 2.481336e-07 -0.0065444635 0 17129300 -0.0065444639 -0.0065444639 -2.4743141e-07 -7.6641671e-07 -2.1270634e-07 2.3682883e-07 -0.0065444639 0 17129400 -0.0065444643 -0.0065444643 -2.3897858e-07 -7.3784397e-07 -2.0491903e-07 2.2582725e-07 -0.0065444643 0 17129500 -0.0065444647 -0.0065444647 -2.3080399e-07 -7.1015818e-07 -1.9737653e-07 2.1512274e-07 -0.0065444647 0 17129600 -0.006544465 -0.006544465 -2.2289753e-07 -6.833311e-07 -1.9007076e-07 2.0470926e-07 -0.006544465 0 17129700 -0.0065444654 -0.0065444654 -2.1524956e-07 -6.5733539e-07 -1.8299395e-07 1.9458065e-07 -0.0065444654 0 17129800 -0.0065444658 -0.0065444658 -2.078508e-07 -6.3214463e-07 -1.7613859e-07 1.8473081e-07 -0.0065444658 0 17129900 -0.0065444661 -0.0065444661 -2.0069235e-07 -6.0773324e-07 -1.6949742e-07 1.7515362e-07 -0.0065444661 0 17130000 -0.0065444665 -0.0065444665 -1.9376566e-07 -5.8407648e-07 -1.6306346e-07 1.6584296e-07 -0.0065444665 0 17130100 -0.0065444668 -0.0065444668 -1.8706251e-07 -5.6115039e-07 -1.5682993e-07 1.5679278e-07 -0.0065444668 0 17130200 -0.0065444672 -0.0065444672 -1.8057504e-07 -5.3893184e-07 -1.5079032e-07 1.4799705e-07 -0.0065444672 0 17130300 -0.0065444675 -0.0065444675 -1.7429566e-07 -5.1739841e-07 -1.4493833e-07 1.3944977e-07 -0.0065444675 0 17130400 -0.0065444678 -0.0065444678 -1.6821709e-07 -4.9652843e-07 -1.3926787e-07 1.3114504e-07 -0.0065444678 0 17130500 -0.0065444682 -0.0065444682 -1.6233234e-07 -4.7630094e-07 -1.3377306e-07 1.2307699e-07 -0.0065444682 0 17130600 -0.0065444685 -0.0065444685 -1.5663467e-07 -4.5669564e-07 -1.2844823e-07 1.1523985e-07 -0.0065444685 0 17130700 -0.0065444688 -0.0065444688 -1.5111764e-07 -4.376929e-07 -1.2328791e-07 1.076279e-07 -0.0065444688 0 17130800 -0.0065444691 -0.0065444691 -1.4577499e-07 -4.1927371e-07 -1.1828678e-07 1.002355e-07 -0.0065444691 0 17130900 -0.0065444695 -0.0065444695 -1.4060077e-07 -4.0141972e-07 -1.1343975e-07 9.305715e-08 -0.0065444695 0 17131000 -0.0065444698 -0.0065444698 -1.3558921e-07 -3.8411312e-07 -1.0874186e-07 8.6087349e-08 -0.0065444698 0 17131100 -0.0065444701 -0.0065444701 -1.3073476e-07 -3.6733674e-07 -1.0418833e-07 7.9320768e-08 -0.0065444701 0 17131200 -0.0065444704 -0.0065444704 -1.260321e-07 -3.5107388e-07 -9.9774548e-08 7.2752127e-08 -0.0065444704 0 17131300 -0.0065444707 -0.0065444707 -1.2147609e-07 -3.3530848e-07 -9.5496069e-08 6.6376262e-08 -0.0065444707 0 17131400 -0.006544471 -0.006544471 -1.170618e-07 -3.2002492e-07 -9.1348572e-08 6.0188105e-08 -0.006544471 0 17131500 -0.0065444713 -0.0065444713 -1.1278445e-07 -3.0520814e-07 -8.7327896e-08 5.4182688e-08 -0.0065444713 0 17131600 -0.0065444716 -0.0065444716 -1.0863947e-07 -2.9084352e-07 -8.3430008e-08 4.8355131e-08 -0.0065444716 0 17131700 -0.0065444719 -0.0065444719 -1.0462243e-07 -2.7691694e-07 -7.9651015e-08 4.2700674e-08 -0.0065444719 0 17131800 -0.0065444722 -0.0065444722 -1.0072909e-07 -2.6341474e-07 -7.5987174e-08 3.7214651e-08 -0.0065444722 0 17131900 -0.0065444725 -0.0065444725 -9.6955329e-08 -2.5032367e-07 -7.2434818e-08 3.1892501e-08 -0.0065444725 0 17132000 -0.0065444727 -0.0065444727 -9.3297222e-08 -2.3763095e-07 -6.8990456e-08 2.672974e-08 -0.0065444727 0 17132100 -0.006544473 -0.006544473 -8.975094e-08 -2.2532417e-07 -6.5650672e-08 2.1722025e-08 -0.006544473 0 17132200 -0.0065444733 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Force max component initial, final = 9.99793e-06 2.93304e-07 Final line search alpha, max atom move = 1 2.93304e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0509 | 1.0509 | 1.0509 | 0.0 | 2.40 Output | 0.003552 | 0.003552 | 0.003552 | 0.0 | 0.01 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.29 Other | | 3.378 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17137194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17137194 -0.0065458431 -0.0065458431 -0.0019516744 0.0013285431 -0.00080833467 -0.0063752318 -0.0065458431 0 17137200 -0.0065458443 -0.0065458443 -0.00082681856 0.0013079592 -0.00018215523 -0.0036062596 -0.0065458443 0 17137300 -0.0065458463 -0.0065458463 -1.0830304e-06 -7.070314e-07 -2.417903e-06 -1.2415678e-07 -0.0065458463 0 17137400 -0.0065458476 -0.0065458476 -1.0479557e-06 -3.1827137e-06 -9.8720917e-07 1.0260559e-06 -0.0065458476 0 17137500 -0.0065458488 -0.0065458488 -1.0158901e-06 -3.1012089e-06 -9.5442774e-07 1.0079663e-06 -0.0065458488 0 17137600 -0.00654585 -0.00654585 -9.8497398e-07 -3.0165142e-06 -9.2779357e-07 9.8938587e-07 -0.00654585 0 17137700 -0.0065458511 -0.0065458511 -9.5516116e-07 -2.9342561e-06 -9.0198741e-07 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-0.0065458803 -0.0065458803 -9.5126766e-08 -2.9225649e-07 -9.0872836e-08 9.7749026e-08 -0.0065458803 0 17146800 -0.0065458804 -0.0065458804 -9.3025424e-08 -2.8519501e-07 -8.8726334e-08 9.4845072e-08 -0.0065458804 0 17146900 -0.0065458805 -0.0065458805 -9.0973889e-08 -2.7830032e-07 -8.6630227e-08 9.2008877e-08 -0.0065458805 0 17147000 -0.0065458806 -0.0065458806 -8.8970806e-08 -2.7156798e-07 -8.4583182e-08 8.9238742e-08 -0.0065458806 0 17147100 -0.0065458807 -0.0065458807 -8.7014834e-08 -2.6499363e-07 -8.2583871e-08 8.6533002e-08 -0.0065458807 0 17147194 -0.0065458808 -0.0065458808 -8.5218039e-08 -2.5895408e-07 -8.0746922e-08 8.4046886e-08 -0.0065458808 0 Loop time of 43.9033 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654584306329 -0.00654588081151 -0.00654588081262 Force two-norm initial, final = 1.77603e-05 1.05372e-06 Force max component initial, final = 1.68668e-05 2.13279e-07 Final line search alpha, max atom move = 1 2.13279e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.831 | 39.831 | 39.831 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98735 | 0.98735 | 0.98735 | 0.0 | 2.25 Output | 0.023913 | 0.023913 | 0.023913 | 0.0 | 0.05 Modify | 0.031213 | 0.031213 | 0.031213 | 0.0 | 0.07 Other | | 3.03 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17147194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17147194 -0.0065476119 -0.0065476119 -0.0024752631 0.0022005082 -0.0010467646 -0.008579533 -0.0065476119 0 17147200 -0.0065476142 -0.0065476142 -0.0010492213 0.0020049698 -0.00026443699 -0.0048881966 -0.0065476142 0 17147300 -0.006547618 -0.006547618 -1.5878456e-06 -4.1314571e-07 -3.8234201e-06 -5.2697102e-07 -0.006547618 0 17147400 -0.0065476204 -0.0065476204 -1.5385254e-06 -4.1857139e-06 -1.5389244e-06 1.1090622e-06 -0.0065476204 0 17147500 -0.0065476227 -0.0065476227 -1.4929803e-06 -4.089676e-06 -1.4912743e-06 1.1020095e-06 -0.0065476227 0 17147600 -0.0065476249 -0.0065476249 -1.4490932e-06 -3.9877056e-06 -1.4529966e-06 1.0934226e-06 -0.0065476249 0 17147700 -0.0065476849 -0.0065476849 -1.4339391e-06 -6.6218642e-06 8.3329847e-07 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-0.0065477937 -1.8438721e-07 -5.7168063e-07 -2.0605608e-07 2.2457507e-07 -0.0065477937 0 17156800 -0.0065477938 -0.0065477938 -1.8119062e-07 -5.6175333e-07 -2.02505e-07 2.2068645e-07 -0.0065477938 0 17156900 -0.0065477939 -0.0065477939 -1.780655e-07 -5.5204367e-07 -1.9903148e-07 2.1687866e-07 -0.0065477939 0 17157000 -0.0065477941 -0.0065477941 -1.750099e-07 -5.4254605e-07 -1.9563353e-07 2.1314988e-07 -0.0065477941 0 17157100 -0.0065477942 -0.0065477942 -1.7202199e-07 -5.3325506e-07 -1.9230921e-07 2.0949829e-07 -0.0065477942 0 17157194 -0.0065477943 -0.0065477943 -1.6927346e-07 -5.2470522e-07 -1.892498e-07 2.0613462e-07 -0.0065477943 0 Loop time of 43.7646 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654761185851 -0.00654779429132 -0.00654779429249 Force two-norm initial, final = 2.41447e-05 1.08084e-06 Force max component initial, final = 2.26953e-05 2.03591e-07 Final line search alpha, max atom move = 1 2.03591e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.374 | 39.374 | 39.374 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93517 | 0.93517 | 0.93517 | 0.0 | 2.14 Output | 0.0034752 | 0.0034752 | 0.0034752 | 0.0 | 0.01 Modify | 0.088552 | 0.088552 | 0.088552 | 0.0 | 0.20 Other | | 3.363 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17157194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17157194 -0.0065499686 -0.0065499686 -0.0030888161 0.0025927045 -0.0013235652 -0.010535588 -0.0065499686 0 17157200 -0.0065499721 -0.0065499721 -0.0013091404 0.0024060115 -0.00033552829 -0.0059979043 -0.0065499721 0 17157300 -0.0065499781 -0.0065499781 -2.0360036e-06 -2.2794209e-08 -4.9110114e-06 -1.1742051e-06 -0.0065499781 0 17157400 -0.0065499821 -0.0065499821 -1.9738449e-06 -4.6682615e-06 -2.1457296e-06 8.9245638e-07 -0.0065499821 0 17157500 -0.0065499859 -0.0065499859 -1.9163419e-06 -4.5688904e-06 -2.0838774e-06 9.0374196e-07 -0.0065499859 0 17157600 -0.0065499895 -0.0065499895 -1.860965e-06 -4.4616359e-06 -2.0334729e-06 9.1221362e-07 -0.0065499895 0 17157700 -0.0065499929 -0.0065499929 -1.8076231e-06 -4.3571879e-06 -1.9845202e-06 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-0.0065500814 -0.0065500814 -2.6635686e-07 -7.4453949e-07 -3.3631764e-07 2.8178654e-07 -0.0065500814 0 17166800 -0.0065500817 -0.0065500817 -2.6226685e-07 -7.3324633e-07 -3.3124564e-07 2.7769143e-07 -0.0065500817 0 17166900 -0.0065500819 -0.0065500819 -2.5826477e-07 -7.2219003e-07 -3.2627972e-07 2.7367543e-07 -0.0065500819 0 17167000 -0.0065500822 -0.0065500822 -2.5434831e-07 -7.1136467e-07 -3.214172e-07 2.6973695e-07 -0.0065500822 0 17167100 -0.0065500824 -0.0065500824 -2.5051519e-07 -7.0076453e-07 -3.1665552e-07 2.6587447e-07 -0.0065500824 0 17167194 -0.0065500826 -0.0065500826 -2.4698613e-07 -6.9100075e-07 -3.1226924e-07 2.6231159e-07 -0.0065500826 0 Loop time of 43.8919 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065499686122 -0.00655008262902 -0.00655008263133 Force two-norm initial, final = 2.96378e-05 1.51916e-06 Force max component initial, final = 2.78639e-05 3.74303e-07 Final line search alpha, max atom move = 1 3.74303e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.43 | 39.43 | 39.43 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94996 | 0.94996 | 0.94996 | 0.0 | 2.16 Output | 0.0035241 | 0.0035241 | 0.0035241 | 0.0 | 0.01 Modify | 0.051579 | 0.051579 | 0.051579 | 0.0 | 0.12 Other | | 3.457 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17167194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17167194 -0.0065528303 -0.0065528303 -0.0038855019 0.0023206507 -0.0017965155 -0.012180641 -0.0065528303 0 17167200 -0.0065528348 -0.0065528348 -0.0016454895 0.0024134577 -0.00047437368 -0.0068755524 -0.0065528348 0 17167300 -0.0065528432 -0.0065528432 -2.3914381e-06 4.6709965e-07 -5.6981896e-06 -1.9432242e-06 -0.0065528432 0 17167400 -0.0065528489 -0.0065528489 -2.3188694e-06 -4.5737403e-06 -2.8269409e-06 4.4407306e-07 -0.0065528489 0 17167500 -0.0065528544 -0.0065528544 -2.2518816e-06 -4.481885e-06 -2.7513061e-06 4.7754632e-07 -0.0065528544 0 17167600 -0.0065528597 -0.0065528597 -2.187409e-06 -4.3811396e-06 -2.6879846e-06 5.0689716e-07 -0.0065528597 0 17167700 -0.0065528647 -0.0065528647 -2.1253402e-06 -4.2829606e-06 -2.6264121e-06 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= 3.22068e-05 5.37486e-07 Final line search alpha, max atom move = 1 5.37486e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90192 | 0.90192 | 0.90192 | 0.0 | 2.06 Output | 0.023807 | 0.023807 | 0.023807 | 0.0 | 0.05 Modify | 0.088259 | 0.088259 | 0.088259 | 0.0 | 0.20 Other | | 3.244 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17177194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17177194 -0.0065558679 -0.0065558679 -0.0039884757 0.0028217427 -0.0018271013 -0.012960068 -0.0065558679 0 17177200 -0.0065558732 -0.0065558732 -0.0016886982 0.0027771756 -0.0004914612 -0.007351809 -0.0065558732 0 17177300 -0.0065558834 -0.0065558834 -2.5187347e-06 2.0262386e-06 -6.8074061e-06 -2.7750367e-06 -0.0065558834 0 17177400 -0.0065558905 -0.0065558905 -2.4431984e-06 -3.7530986e-06 -3.4717009e-06 -1.0479577e-07 -0.0065558905 0 17177500 -0.0065558973 -0.0065558973 -2.3734725e-06 -3.6837949e-06 -3.3832503e-06 -5.3372162e-08 -0.0065558973 0 17177600 -0.0065559038 -0.0065559038 -2.3063895e-06 -3.6033359e-06 -3.308856e-06 -6.9764575e-09 -0.0065559038 0 17177700 -0.0065559101 -0.0065559101 -2.24183e-06 -3.524914e-06 -3.2364353e-06 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-0.0065561016 0 17186700 -0.0065561024 -0.0065561024 -3.9063643e-07 -7.2106458e-07 -6.6066405e-07 2.0981935e-07 -0.0065561024 0 17186800 -0.0065561032 -0.0065561032 -3.8554332e-07 -7.1161065e-07 -6.5200989e-07 2.0699059e-07 -0.0065561032 0 17186900 -0.0065561039 -0.0065561039 -3.8055344e-07 -7.0234361e-07 -6.4352681e-07 2.0421011e-07 -0.0065561039 0 17187000 -0.0065561047 -0.0065561047 -3.7566413e-07 -6.9325902e-07 -6.3521072e-07 2.0147736e-07 -0.0065561047 0 17187100 -0.0065561054 -0.0065561054 -3.7087278e-07 -6.8435253e-07 -6.2705764e-07 1.9879182e-07 -0.0065561054 0 17187194 -0.0065561061 -0.0065561061 -3.6645601e-07 -6.7613905e-07 -6.1953891e-07 1.9630993e-07 -0.0065561061 0 Loop time of 43.9576 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655586792665 -0.00655610611171 -0.00655610611901 Force two-norm initial, final = 3.64439e-05 2.70037e-06 Force max component initial, final = 3.42573e-05 6.74392e-07 Final line search alpha, max atom move = 1 6.74392e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.606 | 39.606 | 39.606 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.41 Output | 0.0034959 | 0.0034959 | 0.0034959 | 0.0 | 0.01 Modify | 0.05174 | 0.05174 | 0.05174 | 0.0 | 0.12 Other | | 3.236 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17187194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17187194 -0.006558902 -0.006558902 -0.0038341051 0.0033412401 -0.0019392997 -0.012904256 -0.006558902 0 17187200 -0.0065589074 -0.0065589074 -0.0016226314 0.0031038858 -0.00061695071 -0.0073548293 -0.0065589074 0 17187300 -0.0065589184 -0.0065589184 -2.412299e-06 4.1689468e-06 -8.0107908e-06 -3.3950531e-06 -0.0065589184 0 17187400 -0.0065589262 -0.0065589262 -2.3408566e-06 -2.3872332e-06 -4.0352317e-06 -6.0010491e-07 -0.0065589262 0 17187500 -0.0065589336 -0.0065589336 -2.2750546e-06 -2.3499518e-06 -3.9359579e-06 -5.3925416e-07 -0.0065589336 0 17187600 -0.0065589408 -0.0065589408 -2.2117673e-06 -2.2988298e-06 -3.852697e-06 -4.8377508e-07 -0.0065589408 0 17187700 -0.0065589478 -0.0065589478 -2.1508787e-06 -2.2490489e-06 -3.7715705e-06 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-0.0065591766 0 17196700 -0.0065591777 -0.0065591777 -4.0767518e-07 -4.9071235e-07 -8.2356015e-07 9.1246981e-08 -0.0065591777 0 17196800 -0.0065591787 -0.0065591787 -4.0278154e-07 -4.8470188e-07 -8.1333141e-07 8.9688647e-08 -0.0065591787 0 17196900 -0.0065591798 -0.0065591798 -3.9798398e-07 -4.7880698e-07 -8.0330049e-07 8.815553e-08 -0.0065591798 0 17197000 -0.0065591808 -0.0065591808 -3.9327999e-07 -4.7302494e-07 -7.9346273e-07 8.6647701e-08 -0.0065591808 0 17197100 -0.0065591818 -0.0065591818 -3.8866719e-07 -4.6735309e-07 -7.8381363e-07 8.516514e-08 -0.0065591818 0 17197194 -0.0065591828 -0.0065591828 -3.8441225e-07 -4.6211972e-07 -7.7491155e-07 8.3794526e-08 -0.0065591828 0 Loop time of 43.9168 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655890200117 -0.00655918276425 -0.0065591827743 Force two-norm initial, final = 3.67311e-05 3.1697e-06 Force max component initial, final = 3.4099e-05 7.73186e-07 Final line search alpha, max atom move = 1 7.73186e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.949 | 39.949 | 39.949 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92627 | 0.92627 | 0.92627 | 0.0 | 2.11 Output | 0.0035684 | 0.0035684 | 0.0035684 | 0.0 | 0.01 Modify | 0.071926 | 0.071926 | 0.071926 | 0.0 | 0.16 Other | | 2.966 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17197194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17197194 -0.006561897 -0.006561897 -0.0036798135 0.002849047 -0.0019667077 -0.01192178 -0.006561897 0 17197200 -0.0065619016 -0.0065619016 -0.0015554941 0.0027527966 -0.00064873395 -0.0067705449 -0.0065619016 0 17197300 -0.0065619118 -0.0065619118 -2.0845741e-06 5.2815622e-06 -8.0537499e-06 -3.4815345e-06 -0.0065619118 0 17197400 -0.0065619192 -0.0065619192 -2.0235474e-06 -8.2944679e-07 -4.3802282e-06 -8.609671e-07 -0.0065619192 0 17197500 -0.0065619264 -0.0065619264 -1.9679552e-06 -8.2346284e-07 -4.2774316e-06 -8.0297107e-07 -0.0065619264 0 17197600 -0.0065619333 -0.0065619333 -1.914502e-06 -8.039863e-07 -4.1895909e-06 -7.4992867e-07 -0.0065619333 0 17197700 -0.00656194 -0.00656194 -1.8630861e-06 -7.8512328e-07 -4.1039449e-06 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Force two-norm initial, final = 3.39675e-05 3.46362e-06 Force max component initial, final = 3.14932e-05 8.2091e-07 Final line search alpha, max atom move = 1 8.2091e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.243 | 39.243 | 39.243 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91257 | 0.91257 | 0.91257 | 0.0 | 2.09 Output | 0.044099 | 0.044099 | 0.044099 | 0.0 | 0.10 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.31 Other | | 3.265 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17207194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17207194 -0.0065643856 -0.0065643856 -0.0029333755 0.0025864378 -0.0018491513 -0.0095374129 -0.0065643856 0 17207200 -0.0065643887 -0.0065643887 -0.0012386696 0.0024212268 -0.00071570104 -0.0054215347 -0.0065643887 0 17207300 -0.0065643963 -0.0065643963 -1.5260867e-06 6.0485249e-06 -7.7212422e-06 -2.9055427e-06 -0.0065643963 0 17207400 -0.006564402 -0.006564402 -1.4829673e-06 4.8455298e-07 -4.1916804e-06 -7.4177447e-07 -0.006564402 0 17207500 -0.0065644076 -0.0065644076 -1.4445387e-06 4.6421441e-07 -4.0956792e-06 -7.0215117e-07 -0.0065644076 0 17207600 -0.006564413 -0.006564413 -1.4075752e-06 4.569706e-07 -4.0135146e-06 -6.6618156e-07 -0.006564413 0 17207700 -0.0065644182 -0.0065644182 -1.3720049e-06 4.4977785e-07 -3.9333908e-06 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-0.0065646291 -0.0065646291 -3.3212214e-07 9.9176878e-08 -9.6948173e-07 -1.2606157e-07 -0.0065646291 0 17216800 -0.0065646304 -0.0065646304 -3.2893781e-07 9.7801034e-08 -9.5881942e-07 -1.2579503e-07 -0.0065646304 0 17216900 -0.0065646316 -0.0065646316 -3.2581005e-07 9.6453035e-08 -9.4835545e-07 -1.2552773e-07 -0.0065646316 0 17217000 -0.0065646329 -0.0065646329 -3.2273748e-07 9.5132252e-08 -9.3808523e-07 -1.2525945e-07 -0.0065646329 0 17217100 -0.0065646341 -0.0065646341 -3.1971871e-07 9.3838081e-08 -9.280043e-07 -1.2498991e-07 -0.0065646341 0 17217194 -0.0065646353 -0.0065646353 -3.1692896e-07 9.2645279e-08 -9.1869691e-07 -1.2473526e-07 -0.0065646353 0 Loop time of 43.6964 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656438563217 -0.00656463523818 -0.0065646352503 Force two-norm initial, final = 2.76573e-05 3.48181e-06 Force max component initial, final = 2.51873e-05 7.93466e-07 Final line search alpha, max atom move = 1 7.93466e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.585 | 39.585 | 39.585 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77997 | 0.77997 | 0.77997 | 0.0 | 1.78 Output | 0.036108 | 0.036108 | 0.036108 | 0.0 | 0.08 Modify | 0.088447 | 0.088447 | 0.088447 | 0.0 | 0.20 Other | | 3.207 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17217194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17217194 -0.0065659647 -0.0065659647 -0.0017414731 0.002064266 -0.0015670673 -0.005721618 -0.0065659647 0 17217200 -0.0065659659 -0.0065659659 -0.00073465303 0.0018102002 -0.00075612681 -0.0032580325 -0.0065659659 0 17217300 -0.0065659699 -0.0065659699 -8.6787474e-07 5.3133974e-06 -6.2191263e-06 -1.6978953e-06 -0.0065659699 0 17217400 -0.0065659731 -0.0065659731 -8.4575232e-07 9.7642449e-07 -3.1673548e-06 -3.4632665e-07 -0.0065659731 0 17217500 -0.0065659762 -0.0065659762 -8.271336e-07 9.4752831e-07 -3.0964255e-06 -3.3250364e-07 -0.0065659762 0 17217600 -0.0065659792 -0.0065659792 -8.0918057e-07 9.2952772e-07 -3.0365837e-06 -3.2048572e-07 -0.0065659792 0 17217700 -0.0065659821 -0.0065659821 -7.918586e-07 9.1192875e-07 -2.978248e-06 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-0.0065661272 -2.460254e-07 2.2959377e-07 -8.2200568e-07 -1.4566428e-07 -0.0065661272 0 17226800 -0.0065661282 -0.0065661282 -2.4409761e-07 2.2710182e-07 -8.1406956e-07 -1.4532508e-07 -0.0065661282 0 17226900 -0.0065661292 -0.0065661292 -2.4220031e-07 2.2465675e-07 -8.0627478e-07 -1.4498291e-07 -0.0065661292 0 17227000 -0.0065661302 -0.0065661302 -2.4033281e-07 2.2225749e-07 -7.9861809e-07 -1.4463783e-07 -0.0065661302 0 17227100 -0.0065661312 -0.0065661312 -2.384944e-07 2.1990296e-07 -7.9109632e-07 -1.4428986e-07 -0.0065661312 0 17227194 -0.0065661322 -0.0065661322 -2.3679223e-07 2.1772958e-07 -7.8414609e-07 -1.4396019e-07 -0.0065661322 0 Loop time of 43.695 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656596466952 -0.00656613218529 -0.00656613219534 Force two-norm initial, final = 1.7547e-05 3.17075e-06 Force max component initial, final = 1.51067e-05 6.74507e-07 Final line search alpha, max atom move = 1 6.74507e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77128 | 0.77128 | 0.77128 | 0.0 | 1.77 Output | 0.0034721 | 0.0034721 | 0.0034721 | 0.0 | 0.01 Modify | 0.031253 | 0.031253 | 0.031253 | 0.0 | 0.07 Other | | 3.519 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17227194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17227194 -0.0065662725 -0.0065662725 -0.00015813443 0.0012847098 -0.0011201192 -0.00063899392 -0.0065662725 0 17227200 -0.0065662726 -0.0065662726 -6.7057678e-05 0.00093179503 -0.00075822068 -0.00037474738 -0.0065662726 0 17227300 -0.0065662738 -0.0065662738 -2.841052e-07 2.8361291e-06 -3.3308113e-06 -3.5763343e-07 -0.0065662738 0 17227400 -0.0065662749 -0.0065662749 -2.7952335e-07 4.0225481e-07 -1.1164612e-06 -1.2436367e-07 -0.0065662749 0 17227500 -0.006566276 -0.006566276 -2.7662002e-07 3.9004813e-07 -1.0956587e-06 -1.2424953e-07 -0.006566276 0 17227600 -0.0065662771 -0.0065662771 -2.7378361e-07 3.8443064e-07 -1.0813119e-06 -1.2446957e-07 -0.0065662771 0 17227700 -0.0065662781 -0.0065662781 -2.7100809e-07 3.7895754e-07 -1.0673004e-06 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initial, final = 3.39154e-06 5.0638e-07 Final line search alpha, max atom move = 1 5.0638e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.384 | 39.384 | 39.384 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0446 | 1.0446 | 1.0446 | 0.0 | 2.40 Output | 0.0034361 | 0.0034361 | 0.0034361 | 0.0 | 0.01 Modify | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.21 Other | | 2.996 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17237194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17237194 -0.0065651281 -0.0065651281 0.0016363469 0.00031437418 -0.0005556332 0.0051502997 -0.0065651281 0 17237200 -0.0065651289 -0.0065651289 0.00068792047 -0.00012606354 -0.00071784193 0.0029076669 -0.0065651289 0 17237300 -0.0065651304 -0.0065651304 9.7773282e-08 -6.4760416e-07 6.9063168e-07 2.5029232e-07 -0.0065651304 0 17237400 -0.0065651316 -0.0065651316 9.4377178e-08 -7.3724826e-07 1.7836003e-06 -7.6322051e-07 -0.0065651316 0 17237500 -0.0065651327 -0.0065651327 9.1980855e-08 -7.1512571e-07 1.7288405e-06 -7.3777225e-07 -0.0065651327 0 17237600 -0.0065651337 -0.0065651337 8.9519402e-08 -6.9237045e-07 1.6739587e-06 -7.1303e-07 -0.0065651337 0 17237700 -0.0065651347 -0.0065651347 8.700418e-08 -6.7036188e-07 1.6207453e-06 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-0.006565179 -0.006565179 -4.4178303e-08 -2.0358138e-08 -8.9150819e-09 -1.0326169e-07 -0.006565179 0 17246800 -0.0065651793 -0.0065651793 -4.4529456e-08 -1.8882885e-08 -1.2661279e-08 -1.020442e-07 -0.0065651793 0 17246900 -0.0065651797 -0.0065651797 -4.4869033e-08 -1.7447015e-08 -1.6304886e-08 -1.008552e-07 -0.0065651797 0 17247000 -0.00656518 -0.00656518 -4.5197333e-08 -1.6049424e-08 -1.9848737e-08 -9.9693838e-08 -0.00656518 0 17247100 -0.0065651803 -0.0065651803 -4.5514663e-08 -1.4689045e-08 -2.3295614e-08 -9.8559329e-08 -0.0065651803 0 17247194 -0.0065651806 -0.0065651806 -4.5803186e-08 -1.3443281e-08 -2.6449655e-08 -9.7516621e-08 -0.0065651806 0 Loop time of 43.7025 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656512807626 -0.00656518063244 -0.00656518063575 Force two-norm initial, final = 1.41355e-05 1.81894e-06 Force max component initial, final = 1.35961e-05 3.57435e-07 Final line search alpha, max atom move = 1 3.57435e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2321 | 1.2321 | 1.2321 | 0.0 | 2.82 Output | 0.0035477 | 0.0035477 | 0.0035477 | 0.0 | 0.01 Modify | 0.088523 | 0.088523 | 0.088523 | 0.0 | 0.20 Other | | 3.12 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17247194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17247194 -0.006562634 -0.006562634 0.0033633247 -0.00071349523 3.4240734e-05 0.010769229 -0.006562634 0 17247200 -0.0065626373 -0.0065626373 0.0014136731 -0.0012050982 -0.00064291842 0.0060890358 -0.0065626373 0 17247300 -0.0065626432 -0.0065626432 2.9933989e-07 -3.5820282e-06 5.0333399e-06 -5.5329207e-07 -0.0065626432 0 17247400 -0.0065626471 -0.0065626471 2.9790065e-07 -1.3316149e-06 4.9083727e-06 -2.6830558e-06 -0.0065626471 0 17247500 -0.0065626508 -0.0065626508 3.0090634e-07 -1.285022e-06 4.7648972e-06 -2.5771562e-06 -0.0065626508 0 17247600 -0.0065626543 -0.0065626543 3.0310914e-07 -1.2437725e-06 4.6284425e-06 -2.4753426e-06 -0.0065626543 0 17247700 -0.0065626577 -0.0065626577 3.0457659e-07 -1.2041147e-06 4.4963295e-06 -2.378485e-06 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-0.0065627342 0 17256800 -0.0065627345 -0.0065627345 4.9573703e-08 -1.1829016e-07 4.6894218e-07 -2.0193092e-07 -0.0065627345 0 17256900 -0.0065627347 -0.0065627347 4.8307157e-08 -1.1590017e-07 4.5907224e-07 -1.9825059e-07 -0.0065627347 0 17257000 -0.0065627349 -0.0065627349 4.7068368e-08 -1.1356784e-07 4.4943567e-07 -1.9466274e-07 -0.0065627349 0 17257100 -0.0065627351 -0.0065627351 4.5856681e-08 -1.1129152e-07 4.4002608e-07 -1.9116452e-07 -0.0065627351 0 17257194 -0.0065627353 -0.0065627353 4.4741856e-08 -1.0920144e-07 4.3138247e-07 -1.8795547e-07 -0.0065627353 0 Loop time of 43.6978 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656263398188 -0.00656273528938 -0.00656273529147 Force two-norm initial, final = 2.92421e-05 1.4431e-06 Force max component initial, final = 2.8432e-05 2.54484e-07 Final line search alpha, max atom move = 1 2.54484e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.3 | 39.3 | 39.3 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90992 | 0.90992 | 0.90992 | 0.0 | 2.08 Output | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.05 Modify | 0.0516 | 0.0516 | 0.0516 | 0.0 | 0.12 Other | | 3.413 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17257194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17257194 -0.0065591486 -0.0065591486 0.0047477975 -0.0016377361 0.00054746818 0.015333661 -0.0065591486 0 17257200 -0.0065591555 -0.0065591555 0.0019957027 -0.0021302286 -0.00055046111 0.0086677977 -0.0065591555 0 17257300 -0.0065591678 -0.0065591678 4.6458143e-07 -4.6381289e-06 8.6841695e-06 -2.6522963e-06 -0.0065591678 0 17257400 -0.0065591762 -0.0065591762 4.6822823e-07 -5.1289632e-07 7.4756744e-06 -5.5580934e-06 -0.0065591762 0 17257500 -0.0065591841 -0.0065591841 4.7996138e-07 -4.8152171e-07 7.2527093e-06 -5.3313034e-06 -0.0065591841 0 17257600 -0.0065591915 -0.0065591915 4.8978355e-07 -4.5933498e-07 7.0432509e-06 -5.1145652e-06 -0.0065591915 0 17257700 -0.0065591986 -0.0065591986 4.9785376e-07 -4.3840419e-07 6.8408134e-06 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-5.1523183e-07 -0.0065593516 0 17265900 -0.0065593521 -0.0065593521 1.5355848e-07 -3.4208121e-08 1.0004455e-06 -5.0556196e-07 -0.0065593521 0 17266000 -0.0065593525 -0.0065593525 1.5097165e-07 -3.3508531e-08 9.825676e-07 -4.9614411e-07 -0.0065593525 0 17266100 -0.0065593529 -0.0065593529 1.4844064e-07 -3.2828464e-08 9.6512047e-07 -4.869701e-07 -0.0065593529 0 17266200 -0.0065593533 -0.0065593533 1.4596416e-07 -3.2167233e-08 9.4809174e-07 -4.7803203e-07 -0.0065593533 0 17266300 -0.0065593537 -0.0065593537 1.4354096e-07 -3.1524199e-08 9.3146941e-07 -4.6932232e-07 -0.0065593537 0 17266400 -0.0065593541 -0.0065593541 1.4116983e-07 -3.0898743e-08 9.1524189e-07 -4.6083366e-07 -0.0065593541 0 17266500 -0.0065593545 -0.0065593545 1.3884953e-07 -3.0290257e-08 8.9939792e-07 -4.5255906e-07 -0.0065593545 0 17266600 -0.0065593549 -0.0065593549 1.365789e-07 -2.9698188e-08 8.8392663e-07 -4.4449174e-07 -0.0065593549 0 17266700 -0.0065593552 -0.0065593552 1.3435676e-07 -2.9121962e-08 8.6881746e-07 -4.3662521e-07 -0.0065593552 0 17266800 -0.0065593556 -0.0065593556 1.3218198e-07 -2.8561069e-08 8.5406021e-07 -4.289532e-07 -0.0065593556 0 17266900 -0.006559356 -0.006559356 1.3005344e-07 -2.8014998e-08 8.3964499e-07 -4.2146967e-07 -0.006559356 0 17267000 -0.0065593563 -0.0065593563 1.2797004e-07 -2.7483262e-08 8.2556222e-07 -4.1416883e-07 -0.0065593563 0 17267100 -0.0065593567 -0.0065593567 1.2593072e-07 -2.6965394e-08 8.1180263e-07 -4.0704508e-07 -0.0065593567 0 17267194 -0.006559357 -0.006559357 1.24053e-07 -2.6490843e-08 7.9915524e-07 -4.0050539e-07 -0.006559357 0 Loop time of 43.6328 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655914863194 -0.00655935699407 -0.00655935699746 Force two-norm initial, final = 4.18639e-05 1.84124e-06 Force max component initial, final = 4.04912e-05 4.2091e-07 Final line search alpha, max atom move = 1 4.2091e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0398 | 1.0398 | 1.0398 | 0.0 | 2.38 Output | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.05 Modify | 0.067732 | 0.067732 | 0.067732 | 0.0 | 0.16 Other | | 3.41 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17267194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17267194 -0.0065551411 -0.0065551411 0.005624747 -0.0023288127 0.0009152544 0.018287799 -0.0065551411 0 17267200 -0.0065551509 -0.0065551509 0.0023654241 -0.0027775942 -0.00045776434 0.010331631 -0.0065551509 0 17267300 -0.0065551691 -0.0065551691 7.1582487e-07 -3.6348751e-06 1.0971205e-05 -5.1888548e-06 -0.0065551691 0 17267400 -0.0065551815 -0.0065551815 7.1950522e-07 1.6436638e-06 8.983651e-06 -8.4687991e-06 -0.0065551815 0 17267500 -0.0065551932 -0.0065551932 7.3432966e-07 1.6150597e-06 8.7100374e-06 -8.1221082e-06 -0.0065551932 0 17267600 -0.0065552043 -0.0065552043 7.4641661e-07 1.5766464e-06 8.4544215e-06 -7.7918181e-06 -0.0065552043 0 17267700 -0.0065552148 -0.0065552148 7.5600693e-07 1.5389885e-06 8.20771e-06 -7.4786777e-06 -0.0065552148 0 17267800 -0.0065552247 -0.0065552247 7.6333296e-07 1.5021195e-06 7.9695355e-06 -7.1816561e-06 -0.0065552247 0 17267900 -0.0065552342 -0.0065552342 7.686081e-07 1.4660436e-06 7.7395705e-06 -6.8997898e-06 -0.0065552342 0 17268000 -0.0065552432 -0.0065552432 7.7202834e-07 1.4307619e-06 7.5175016e-06 -6.6321785e-06 -0.0065552432 0 17268100 -0.0065552517 -0.0065552517 7.737736e-07 1.3962739e-06 7.3030282e-06 -6.3779813e-06 -0.0065552517 0 17268200 -0.0065552599 -0.0065552599 7.7400902e-07 1.3625767e-06 7.0958624e-06 -6.1364121e-06 -0.0065552599 0 17268300 -0.0065552676 -0.0065552676 7.728861e-07 1.3296658e-06 6.8957283e-06 -5.9067358e-06 -0.0065552676 0 17268400 -0.0065552749 -0.0065552749 7.705438e-07 1.2975352e-06 6.7023612e-06 -5.688265e-06 -0.0065552749 0 17268500 -0.0065552819 -0.0065552819 7.6710949e-07 1.2661775e-06 6.5155073e-06 -5.4803564e-06 -0.0065552819 0 17268600 -0.0065552886 -0.0065552886 7.6269991e-07 1.2355842e-06 6.3349233e-06 -5.2824078e-06 -0.0065552886 0 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5.0572058e-07 6.3857849e-07 3.0861149e-06 -2.2075316e-06 -0.0065553961 0 17271500 -0.0065553983 -0.0065553983 4.9652354e-07 6.2459514e-07 3.0151064e-06 -2.150131e-06 -0.0065553983 0 17271600 -0.0065554004 -0.0065554004 4.8746532e-07 6.1099325e-07 2.9462141e-06 -2.0948114e-06 -0.0065554004 0 17271700 -0.0065554024 -0.0065554024 4.7854957e-07 5.9776204e-07 2.8793659e-06 -2.0414793e-06 -0.0065554024 0 17271800 -0.0065554044 -0.0065554044 4.6977928e-07 5.8489099e-07 2.814493e-06 -1.9900462e-06 -0.0065554044 0 17271900 -0.0065554064 -0.0065554064 4.6115682e-07 5.7236988e-07 2.7515287e-06 -1.9404282e-06 -0.0065554064 0 17272000 -0.0065554082 -0.0065554082 4.5268401e-07 5.6018868e-07 2.690409e-06 -1.8925457e-06 -0.0065554082 0 17272100 -0.0065554101 -0.0065554101 4.4436216e-07 5.4833765e-07 2.6310721e-06 -1.8463233e-06 -0.0065554101 0 17272200 -0.0065554119 -0.0065554119 4.3619213e-07 5.3680727e-07 2.5734584e-06 -1.8016893e-06 -0.0065554119 0 17272300 -0.0065554136 -0.0065554136 4.2817439e-07 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-9.927017e-07 -0.0065554478 0 17275100 -0.0065554487 -0.0065554487 2.6037832e-07 3.073019e-07 1.4482929e-06 -9.7445984e-07 -0.0065554487 0 17275200 -0.0065554496 -0.0065554496 2.5611113e-07 3.0205411e-07 1.4229881e-06 -9.5670878e-07 -0.0065554496 0 17275300 -0.0065554505 -0.0065554505 2.519399e-07 2.969345e-07 1.398317e-06 -9.3943176e-07 -0.0065554505 0 17275400 -0.0065554514 -0.0065554514 2.478624e-07 2.9193936e-07 1.3742605e-06 -9.2261264e-07 -0.0065554514 0 17275500 -0.0065554523 -0.0065554523 2.4387646e-07 2.8706515e-07 1.3508002e-06 -9.0623597e-07 -0.0065554523 0 17275600 -0.0065554531 -0.0065554531 2.3997991e-07 2.823084e-07 1.3279182e-06 -8.902869e-07 -0.0065554531 0 17275700 -0.006555454 -0.006555454 2.3617066e-07 2.7766573e-07 1.3055975e-06 -8.747512e-07 -0.006555454 0 17275800 -0.0065554548 -0.0065554548 2.3244661e-07 2.731339e-07 1.2838211e-06 -8.5961519e-07 -0.0065554548 0 17275900 -0.0065554556 -0.0065554556 2.2880573e-07 2.6870976e-07 1.2625731e-06 -8.4486571e-07 -0.0065554556 0 17276000 -0.0065554564 -0.0065554564 2.25246e-07 2.6439022e-07 1.2418379e-06 -8.3049015e-07 -0.0065554564 0 17276100 -0.0065554572 -0.0065554572 2.2176548e-07 2.6017237e-07 1.2216004e-06 -8.1647638e-07 -0.0065554572 0 17276200 -0.0065554579 -0.0065554579 2.1836221e-07 2.5605327e-07 1.2018461e-06 -8.0281273e-07 -0.0065554579 0 17276300 -0.0065554587 -0.0065554587 2.1503433e-07 2.5203018e-07 1.1825608e-06 -7.8948799e-07 -0.0065554587 0 17276400 -0.0065554594 -0.0065554594 2.1177998e-07 2.4810038e-07 1.1637309e-06 -7.7649137e-07 -0.0065554594 0 17276500 -0.0065554602 -0.0065554602 2.0859735e-07 2.4426125e-07 1.1453433e-06 -7.6381251e-07 -0.0065554602 0 17276600 -0.0065554609 -0.0065554609 2.0548468e-07 2.4051027e-07 1.1273852e-06 -7.514414e-07 -0.0065554609 0 17276700 -0.0065554616 -0.0065554616 2.0244022e-07 2.3684496e-07 1.1098441e-06 -7.3936846e-07 -0.0065554616 0 17276800 -0.0065554623 -0.0065554623 1.9946228e-07 2.3326295e-07 1.0927083e-06 -7.2758442e-07 -0.0065554623 0 17276900 -0.006555463 -0.006555463 1.9654922e-07 2.2976192e-07 1.0759661e-06 -7.1608038e-07 -0.006555463 0 17277000 -0.0065554637 -0.0065554637 1.936994e-07 2.2633962e-07 1.0596063e-06 -7.0484775e-07 -0.0065554637 0 17277100 -0.0065554643 -0.0065554643 1.9091127e-07 2.229939e-07 1.0436182e-06 -6.9387828e-07 -0.0065554643 0 17277194 -0.0065554649 -0.0065554649 1.8834528e-07 2.1991684e-07 1.0289188e-06 -6.8379979e-07 -0.0065554649 0 Loop time of 43.6365 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655514108583 -0.00655546494134 -0.00655546494786 Force two-norm initial, final = 5.01455e-05 2.55325e-06 Force max component initial, final = 4.83069e-05 6.53696e-07 Final line search alpha, max atom move = 1 6.53696e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.286 | 39.286 | 39.286 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1016 | 1.1016 | 1.1016 | 0.0 | 2.52 Output | 0.0034866 | 0.0034866 | 0.0034866 | 0.0 | 0.01 Modify | 0.047502 | 0.047502 | 0.047502 | 0.0 | 0.11 Other | | 3.198 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17277194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17277194 -0.0065510399 -0.0065510399 0.0059710013 -0.0027263095 0.0011194907 0.019519823 -0.0065510399 0 17277200 -0.0065510512 -0.0065510512 0.0025130618 -0.0031062399 -0.00037546631 0.011020892 -0.0065510512 0 17277300 -0.0065510725 -0.0065510725 1.0596742e-06 -1.3968034e-06 1.1789893e-05 -7.2140668e-06 -0.0065510725 0 17277400 -0.0065510871 -0.0065510871 1.055358e-06 4.3159655e-06 9.382968e-06 -1.0532859e-05 -0.0065510871 0 17277500 -0.0065511009 -0.0065511009 1.0641025e-06 4.2059725e-06 9.0939768e-06 -1.0107642e-05 -0.0065511009 0 17277600 -0.006551114 -0.006551114 1.0699817e-06 4.0880894e-06 8.8249378e-06 -9.7030823e-06 -0.006551114 0 17277700 -0.0065511265 -0.0065511265 1.0732697e-06 3.973945e-06 8.5654763e-06 -9.3196121e-06 -0.0065511265 0 17277800 -0.0065511383 -0.0065511383 1.074229e-06 3.8634491e-06 8.3151868e-06 -8.9559488e-06 -0.0065511383 0 17277900 -0.0065511495 -0.0065511495 1.0730996e-06 3.7564851e-06 8.073709e-06 -8.6108954e-06 -0.0065511495 0 17278000 -0.0065511602 -0.0065511602 1.0701008e-06 3.6529392e-06 7.8406983e-06 -8.2833351e-06 -0.0065511602 0 17278100 -0.0065511704 -0.0065511704 1.0654334e-06 3.5527009e-06 7.6158249e-06 -7.9722257e-06 -0.0065511704 0 17278200 -0.0065511801 -0.0065511801 1.0592806e-06 3.4556628e-06 7.3987729e-06 -7.676594e-06 -0.0065511801 0 17278300 -0.0065511893 -0.0065511893 1.0518099e-06 3.3617207e-06 7.1892399e-06 -7.395531e-06 -0.0065511893 0 17278400 -0.0065511982 -0.0065511982 1.0431741e-06 3.2707732e-06 6.9869364e-06 -7.1281873e-06 -0.0065511982 0 17278500 -0.0065512066 -0.0065512066 1.0335127e-06 3.1827222e-06 6.7915849e-06 -6.8737691e-06 -0.0065512066 0 17278600 -0.0065512146 -0.0065512146 1.0229527e-06 3.0974724e-06 6.6029195e-06 -6.6315338e-06 -0.0065512146 0 17278700 -0.0065512223 -0.0065512223 1.01161e-06 3.0149314e-06 6.4206856e-06 -6.4007869e-06 -0.0065512223 0 17278800 -0.0065512297 -0.0065512297 9.9959013e-07 2.9350096e-06 6.244639e-06 -6.1808782e-06 -0.0065512297 0 17278900 -0.0065512367 -0.0065512367 9.8698893e-07 2.8576204e-06 6.0745456e-06 -5.9711991e-06 -0.0065512367 0 17279000 -0.0065512435 -0.0065512435 9.7389364e-07 2.7826796e-06 5.9101809e-06 -5.7711796e-06 -0.0065512435 0 17279100 -0.0065512499 -0.0065512499 9.6038343e-07 2.7101058e-06 5.7513298e-06 -5.5802853e-06 -0.0065512499 0 17279200 -0.0065512561 -0.0065512561 9.4653015e-07 2.6398203e-06 5.5977857e-06 -5.3980156e-06 -0.0065512561 0 17279300 -0.0065512621 -0.0065512621 9.3239889e-07 2.5717468e-06 5.4493507e-06 -5.2239008e-06 -0.0065512621 0 17279400 -0.0065512678 -0.0065512678 9.1804857e-07 2.5058114e-06 5.3058347e-06 -5.0575004e-06 -0.0065512678 0 17279500 -0.0065512734 -0.0065512734 9.0353242e-07 2.4419428e-06 5.1670553e-06 -4.8984009e-06 -0.0065512734 0 17279600 -0.0065512787 -0.0065512787 8.8889851e-07 2.3800718e-06 5.0328376e-06 -4.7462139e-06 -0.0065512787 0 17279700 -0.0065512838 -0.0065512838 8.741901e-07 2.3201317e-06 4.9030135e-06 -4.6005749e-06 -0.0065512838 0 17279800 -0.0065512887 -0.0065512887 8.5944614e-07 2.2620578e-06 4.7774218e-06 -4.4611412e-06 -0.0065512887 0 17279900 -0.0065512934 -0.0065512934 8.4470158e-07 2.2057877e-06 4.6559076e-06 -4.3275905e-06 -0.0065512934 0 17280000 -0.006551298 -0.006551298 8.2998771e-07 2.1512609e-06 4.5383222e-06 -4.19962e-06 -0.006551298 0 17280100 -0.0065513024 -0.0065513024 8.1533247e-07 2.0984192e-06 4.4245227e-06 -4.0769445e-06 -0.0065513024 0 17280200 -0.0065513067 -0.0065513067 8.0076077e-07 2.0472061e-06 4.314372e-06 -3.9592958e-06 -0.0065513067 0 17280300 -0.0065513108 -0.0065513108 7.8629473e-07 1.9975671e-06 4.2077383e-06 -3.8464212e-06 -0.0065513108 0 17280400 -0.0065513148 -0.0065513148 7.7195389e-07 1.9494495e-06 4.1044949e-06 -3.7380827e-06 -0.0065513148 0 17280500 -0.0065513187 -0.0065513187 7.5775551e-07 1.9028025e-06 4.0045202e-06 -3.6340561e-06 -0.0065513187 0 17280600 -0.0065513224 -0.0065513224 7.4371468e-07 1.8575768e-06 3.9076971e-06 -3.5341298e-06 -0.0065513224 0 17280700 -0.0065513261 -0.0065513261 7.2984459e-07 1.8137251e-06 3.8139133e-06 -3.4381046e-06 -0.0065513261 0 17280800 -0.0065513296 -0.0065513296 7.1615667e-07 1.7712014e-06 3.7230607e-06 -3.3457921e-06 -0.0065513296 0 17280900 -0.006551333 -0.006551333 7.0266071e-07 1.7299615e-06 3.6350354e-06 -3.2570147e-06 -0.006551333 0 17281000 -0.0065513363 -0.0065513363 6.8936509e-07 1.6899625e-06 3.5497376e-06 -3.1716048e-06 -0.0065513363 0 17281100 -0.0065513395 -0.0065513395 6.7627684e-07 1.6511632e-06 3.4670711e-06 -3.0894038e-06 -0.0065513395 0 17281200 -0.0065513427 -0.0065513427 6.6340179e-07 1.6135237e-06 3.3869436e-06 -3.010262e-06 -0.0065513427 0 17281300 -0.0065513457 -0.0065513457 6.5074467e-07 1.5770054e-06 3.3092663e-06 -2.9340377e-06 -0.0065513457 0 17281400 -0.0065513487 -0.0065513487 6.3830925e-07 1.5415712e-06 3.2339536e-06 -2.8605971e-06 -0.0065513487 0 17281500 -0.0065513515 -0.0065513515 6.2609839e-07 1.5071852e-06 3.1609234e-06 -2.7898134e-06 -0.0065513515 0 17281600 -0.0065513543 -0.0065513543 6.1411415e-07 1.4738126e-06 3.0900964e-06 -2.7215666e-06 -0.0065513543 0 17281700 -0.0065513571 -0.0065513571 6.0235788e-07 1.44142e-06 3.0213967e-06 -2.655743e-06 -0.0065513571 0 17281800 -0.0065513597 -0.0065513597 5.9083024e-07 1.4099751e-06 2.9547508e-06 -2.5922351e-06 -0.0065513597 0 17281900 -0.0065513623 -0.0065513623 5.7953135e-07 1.3794467e-06 2.8900882e-06 -2.5309408e-06 -0.0065513623 0 17282000 -0.0065513649 -0.0065513649 5.6846078e-07 1.3498046e-06 2.8273412e-06 -2.4717634e-06 -0.0065513649 0 17282100 -0.0065513673 -0.0065513673 5.5761762e-07 1.3210197e-06 2.7664442e-06 -2.4146111e-06 -0.0065513673 0 17282200 -0.0065513697 -0.0065513697 5.4700057e-07 1.2930641e-06 2.7073345e-06 -2.3593969e-06 -0.0065513697 0 17282300 -0.0065513721 -0.0065513721 5.3660795e-07 1.2659105e-06 2.6499514e-06 -2.306038e-06 -0.0065513721 0 17282400 -0.0065513744 -0.0065513744 5.2643775e-07 1.2395328e-06 2.5942365e-06 -2.2544561e-06 -0.0065513744 0 17282500 -0.0065513767 -0.0065513767 5.1648767e-07 1.2139058e-06 2.5401337e-06 -2.2045765e-06 -0.0065513767 0 17282600 -0.0065513789 -0.0065513789 5.0675516e-07 1.189005e-06 2.4875889e-06 -2.1563284e-06 -0.0065513789 0 17282700 -0.006551381 -0.006551381 4.9723747e-07 1.1648068e-06 2.4365499e-06 -2.1096443e-06 -0.006551381 0 17282800 -0.0065513831 -0.0065513831 4.879316e-07 1.1412887e-06 2.3869665e-06 -2.0644603e-06 -0.0065513831 0 17282900 -0.0065513852 -0.0065513852 4.7883444e-07 1.1184285e-06 2.3387902e-06 -2.0207154e-06 -0.0065513852 0 17283000 -0.0065513872 -0.0065513872 4.6994273e-07 1.0962051e-06 2.2919746e-06 -1.9783515e-06 -0.0065513872 0 17283100 -0.0065513892 -0.0065513892 4.6125307e-07 1.074598e-06 2.2464745e-06 -1.9373133e-06 -0.0065513892 0 17283200 -0.0065513911 -0.0065513911 4.5276201e-07 1.0535875e-06 2.2022468e-06 -1.8975483e-06 -0.0065513911 0 17283300 -0.006551393 -0.006551393 4.4446595e-07 1.0331544e-06 2.1592497e-06 -1.8590063e-06 -0.006551393 0 17283400 -0.0065513949 -0.0065513949 4.3636129e-07 1.0132804e-06 2.1174429e-06 -1.8216394e-06 -0.0065513949 0 17283500 -0.0065513967 -0.0065513967 4.2844436e-07 9.9394761e-07 2.0767877e-06 -1.7854022e-06 -0.0065513967 0 17283600 -0.0065513985 -0.0065513985 4.2071145e-07 9.751389e-07 2.0372465e-06 -1.7502511e-06 -0.0065513985 0 17283700 -0.0065514003 -0.0065514003 4.1315883e-07 9.5683765e-07 1.9987835e-06 -1.7161446e-06 -0.0065514003 0 17283800 -0.006551402 -0.006551402 4.0578278e-07 9.3902784e-07 1.9613637e-06 -1.6830432e-06 -0.006551402 0 17283900 -0.0065514037 -0.0065514037 3.9857954e-07 9.2169397e-07 1.9249537e-06 -1.650909e-06 -0.0065514037 0 17284000 -0.0065514053 -0.0065514053 3.915454e-07 9.048211e-07 1.8895211e-06 -1.619706e-06 -0.0065514053 0 17284100 -0.006551407 -0.006551407 3.8467664e-07 8.8839478e-07 1.8550346e-06 -1.5893995e-06 -0.006551407 0 17284200 -0.0065514086 -0.0065514086 3.7796955e-07 8.7240106e-07 1.8214642e-06 -1.5599566e-06 -0.0065514086 0 17284300 -0.0065514102 -0.0065514102 3.7142049e-07 8.5682646e-07 1.7887809e-06 -1.5313459e-06 -0.0065514102 0 17284400 -0.0065514117 -0.0065514117 3.6502582e-07 8.4165796e-07 1.7569565e-06 -1.503537e-06 -0.0065514117 0 17284500 -0.0065514132 -0.0065514132 3.5878195e-07 8.2688298e-07 1.7259641e-06 -1.4765012e-06 -0.0065514132 0 17284600 -0.0065514147 -0.0065514147 3.5268534e-07 8.1248937e-07 1.6957775e-06 -1.4502109e-06 -0.0065514147 0 17284700 -0.0065514162 -0.0065514162 3.4673247e-07 7.9846536e-07 1.6663715e-06 -1.4246395e-06 -0.0065514162 0 17284800 -0.0065514177 -0.0065514177 3.4091992e-07 7.8479964e-07 1.6377219e-06 -1.3997618e-06 -0.0065514177 0 17284900 -0.0065514191 -0.0065514191 3.3524427e-07 7.7148122e-07 1.6098051e-06 -1.3755535e-06 -0.0065514191 0 17285000 -0.0065514205 -0.0065514205 3.2970219e-07 7.5849951e-07 1.5825984e-06 -1.3519914e-06 -0.0065514205 0 17285100 -0.0065514219 -0.0065514219 3.2429039e-07 7.4584426e-07 1.5560801e-06 -1.3290532e-06 -0.0065514219 0 17285200 -0.0065514232 -0.0065514232 3.1900565e-07 7.3350559e-07 1.5302288e-06 -1.3067175e-06 -0.0065514232 0 17285300 -0.0065514246 -0.0065514246 3.1384479e-07 7.2147391e-07 1.5050243e-06 -1.2849638e-06 -0.0065514246 0 17285400 -0.0065514259 -0.0065514259 3.0880472e-07 7.0973997e-07 1.4804468e-06 -1.2637726e-06 -0.0065514259 0 17285500 -0.0065514272 -0.0065514272 3.0388241e-07 6.9829487e-07 1.4564772e-06 -1.2431249e-06 -0.0065514272 0 17285600 -0.0065514285 -0.0065514285 2.9907484e-07 6.871299e-07 1.4330972e-06 -1.2230026e-06 -0.0065514285 0 17285700 -0.0065514298 -0.0065514298 2.9437913e-07 6.7623675e-07 1.410289e-06 -1.2033884e-06 -0.0065514298 0 17285800 -0.006551431 -0.006551431 2.897924e-07 6.6560731e-07 1.3880354e-06 -1.1842655e-06 -0.006551431 0 17285900 -0.0065514322 -0.0065514322 2.8531187e-07 6.5523379e-07 1.3663198e-06 -1.165618e-06 -0.0065514322 0 17286000 -0.0065514334 -0.0065514334 2.8093483e-07 6.4510864e-07 1.3451262e-06 -1.1474304e-06 -0.0065514334 0 17286100 -0.0065514346 -0.0065514346 2.7665857e-07 6.3522451e-07 1.3244391e-06 -1.1296879e-06 -0.0065514346 0 17286200 -0.0065514358 -0.0065514358 2.7248051e-07 6.2557437e-07 1.3042434e-06 -1.1123762e-06 -0.0065514358 0 17286300 -0.006551437 -0.006551437 2.683981e-07 6.1615136e-07 1.2845248e-06 -1.0954818e-06 -0.006551437 0 17286400 -0.0065514381 -0.0065514381 2.6440887e-07 6.0694888e-07 1.2652691e-06 -1.0789914e-06 -0.0065514381 0 17286500 -0.0065514392 -0.0065514392 2.6051039e-07 5.9796052e-07 1.2464629e-06 -1.0628923e-06 -0.0065514392 0 17286600 -0.0065514403 -0.0065514403 2.5670029e-07 5.891801e-07 1.2280931e-06 -1.0471724e-06 -0.0065514403 0 17286700 -0.0065514414 -0.0065514414 2.5297629e-07 5.8060164e-07 1.210147e-06 -1.0318198e-06 -0.0065514414 0 17286800 -0.0065514425 -0.0065514425 2.493361e-07 5.7221931e-07 1.1926124e-06 -1.0168234e-06 -0.0065514425 0 17286900 -0.0065514436 -0.0065514436 2.4577758e-07 5.6402755e-07 1.1754774e-06 -1.0021722e-06 -0.0065514436 0 17287000 -0.0065514446 -0.0065514446 2.4229855e-07 5.5602088e-07 1.1587306e-06 -9.8785577e-07 -0.0065514446 0 17287100 -0.0065514457 -0.0065514457 2.3889697e-07 5.4819409e-07 1.1423608e-06 -9.7386397e-07 -0.0065514457 0 17287194 -0.0065514467 -0.0065514467 2.3576827e-07 5.4099635e-07 1.1273074e-06 -9.6099899e-07 -0.0065514467 0 Loop time of 43.8 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655103992936 -0.00655144664602 -0.00655144665625 Force two-norm initial, final = 5.36972e-05 3.19753e-06 Force max component initial, final = 5.15803e-05 8.15856e-07 Final line search alpha, max atom move = 1 8.15856e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93406 | 0.93406 | 0.93406 | 0.0 | 2.13 Output | 0.023885 | 0.023885 | 0.023885 | 0.0 | 0.05 Modify | 0.092305 | 0.092305 | 0.092305 | 0.0 | 0.21 Other | | 3.474 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17287194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17287194 -0.0065536222 -0.0065536222 -0.0030369496 -0.00052436506 0.00080251939 -0.0093890031 -0.0065536222 0 17287200 -0.0065536247 -0.0065536247 -0.0012844557 0.00025664047 0.0011758824 -0.00528589 -0.0065536247 0 17287300 -0.006553628 -0.006553628 -9.8280351e-07 -1.5607847e-06 -3.6998848e-07 -1.0176373e-06 -0.006553628 0 17287400 -0.0065536298 -0.0065536298 -9.4238723e-07 -1.2496673e-06 -2.3226788e-06 7.4518445e-07 -0.0065536298 0 17287500 -0.0065536316 -0.0065536316 -9.0639736e-07 -1.2047038e-06 -2.2487273e-06 7.3423909e-07 -0.0065536316 0 17287600 -0.0065536333 -0.0065536333 -8.7193453e-07 -1.1638923e-06 -2.1738123e-06 7.2190102e-07 -0.0065536333 0 17287700 -0.0065536349 -0.0065536349 -8.3892419e-07 -1.124464e-06 -2.1013163e-06 7.0900773e-07 -0.0065536349 0 17287800 -0.0065536365 -0.0065536365 -8.0729575e-07 -1.0863613e-06 -2.0311669e-06 6.9564092e-07 -0.0065536365 0 17287900 -0.0065536379 -0.0065536379 -7.7698249e-07 -1.0495367e-06 -1.9632859e-06 6.8187511e-07 -0.0065536379 0 17288000 -0.0065536393 -0.0065536393 -7.4792137e-07 -1.0139446e-06 -1.8975979e-06 6.6777841e-07 -0.0065536393 0 17288100 -0.0065536406 -0.0065536406 -7.2005276e-07 -9.7954121e-07 -1.8340301e-06 6.5341303e-07 -0.0065536406 0 17288200 -0.0065536418 -0.0065536418 -6.9332031e-07 -9.4628444e-07 -1.7725122e-06 6.388357e-07 -0.0065536418 0 17288300 -0.006553643 -0.006553643 -6.6767067e-07 -9.1413381e-07 -1.7129763e-06 6.2409808e-07 -0.006553643 0 17288400 -0.0065536441 -0.0065536441 -6.4305336e-07 -8.8305039e-07 -1.6553568e-06 6.0924713e-07 -0.0065536441 0 17288500 -0.0065536451 -0.0065536451 -6.1942057e-07 -8.5299678e-07 -1.5995904e-06 5.9432551e-07 -0.0065536451 0 17288600 -0.0065536462 -0.0065536462 -5.9672706e-07 -8.2393696e-07 -1.5456161e-06 5.7937185e-07 -0.0065536462 0 17288700 -0.0065536471 -0.0065536471 -5.7492991e-07 -7.9583628e-07 -1.4933746e-06 5.6442113e-07 -0.0065536471 0 17288800 -0.006553648 -0.006553648 -5.539885e-07 -7.6866142e-07 -1.442809e-06 5.4950492e-07 -0.006553648 0 17288900 -0.0065536489 -0.0065536489 -5.3386428e-07 -7.4238028e-07 -1.3938642e-06 5.3465163e-07 -0.0065536489 0 17289000 -0.0065536498 -0.0065536498 -5.145207e-07 -7.16962e-07 -1.3464869e-06 5.198868e-07 -0.0065536498 0 17289100 -0.0065536506 -0.0065536506 -4.959231e-07 -6.9237682e-07 -1.3006258e-06 5.0523329e-07 -0.0065536506 0 17289200 -0.0065536513 -0.0065536513 -4.7803854e-07 -6.6859611e-07 -1.256231e-06 4.9071151e-07 -0.0065536513 0 17289300 -0.0065536521 -0.0065536521 -4.608358e-07 -6.4559228e-07 -1.2132547e-06 4.7633961e-07 -0.0065536521 0 17289400 -0.0065536528 -0.0065536528 -4.442852e-07 -6.2333879e-07 -1.1716505e-06 4.6213365e-07 -0.0065536528 0 17289500 -0.0065536534 -0.0065536534 -4.2835854e-07 -6.0181002e-07 -1.1313734e-06 4.4810783e-07 -0.0065536534 0 17289600 -0.0065536541 -0.0065536541 -4.1302903e-07 -5.8098131e-07 -1.0923803e-06 4.3427451e-07 -0.0065536541 0 17289700 -0.0065536547 -0.0065536547 -3.9827118e-07 -5.6082889e-07 -1.0546292e-06 4.2064454e-07 -0.0065536547 0 17289800 -0.0065536553 -0.0065536553 -3.8406078e-07 -5.4132987e-07 -1.0180797e-06 4.072272e-07 -0.0065536553 0 17289900 -0.0065536559 -0.0065536559 -3.7037476e-07 -5.2246215e-07 -9.8269263e-07 3.940305e-07 -0.0065536559 0 17290000 -0.0065536564 -0.0065536564 -3.5719121e-07 -5.0420447e-07 -9.484303e-07 3.8106114e-07 -0.0065536564 0 17290100 -0.006553657 -0.006553657 -3.4448922e-07 -4.8653627e-07 -9.1525614e-07 3.6832476e-07 -0.006553657 0 17290200 -0.0065536575 -0.0065536575 -3.322489e-07 -4.6943777e-07 -8.8313483e-07 3.5582589e-07 -0.0065536575 0 17290300 -0.006553658 -0.006553658 -3.2045132e-07 -4.5288988e-07 -8.5203227e-07 3.435682e-07 -0.006553658 0 17290400 -0.0065536584 -0.0065536584 -3.090784e-07 -4.368742e-07 -8.2191544e-07 3.3155444e-07 -0.0065536584 0 17290500 -0.0065536589 -0.0065536589 -2.9811295e-07 -4.2137298e-07 -7.9275247e-07 3.1978661e-07 -0.0065536589 0 17290600 -0.0065536593 -0.0065536593 -2.8753852e-07 -4.0636903e-07 -7.645125e-07 3.0826598e-07 -0.0065536593 0 17290700 -0.0065536598 -0.0065536598 -2.7733948e-07 -3.9184588e-07 -7.3716575e-07 2.9699319e-07 -0.0065536598 0 17290800 -0.0065536602 -0.0065536602 -2.6750087e-07 -3.7778754e-07 -7.1068337e-07 2.859683e-07 -0.0065536602 0 17290900 -0.0065536606 -0.0065536606 -2.5800845e-07 -3.6417865e-07 -6.8503754e-07 2.7519084e-07 -0.0065536606 0 17291000 -0.006553661 -0.006553661 -2.4884857e-07 -3.5100431e-07 -6.6020127e-07 2.6465987e-07 -0.006553661 0 17291100 -0.0065536614 -0.0065536614 -2.4000825e-07 -3.3825021e-07 -6.3614854e-07 2.5437402e-07 -0.0065536614 0 17291200 -0.0065536617 -0.0065536617 -2.3147505e-07 -3.2590251e-07 -6.1285416e-07 2.4433153e-07 -0.0065536617 0 17291300 -0.0065536621 -0.0065536621 -2.2323708e-07 -3.1394783e-07 -5.9029375e-07 2.3453034e-07 -0.0065536621 0 17291400 -0.0065536625 -0.0065536625 -2.1528301e-07 -3.0237327e-07 -5.6844378e-07 2.2496804e-07 -0.0065536625 0 17291500 -0.0065536628 -0.0065536628 -2.0760196e-07 -2.9116637e-07 -5.4728147e-07 2.1564197e-07 -0.0065536628 0 17291600 -0.0065536631 -0.0065536631 -2.0018356e-07 -2.8031512e-07 -5.2678479e-07 2.0654924e-07 -0.0065536631 0 17291700 -0.0065536635 -0.0065536635 -1.9301786e-07 -2.6980789e-07 -5.0693244e-07 1.9768674e-07 -0.0065536635 0 17291800 -0.0065536638 -0.0065536638 -1.8609536e-07 -2.5963346e-07 -4.8770381e-07 1.8905119e-07 -0.0065536638 0 17291900 -0.0065536641 -0.0065536641 -1.7940694e-07 -2.4978099e-07 -4.6907898e-07 1.8063914e-07 -0.0065536641 0 17292000 -0.0065536644 -0.0065536644 -1.729439e-07 -2.4024003e-07 -4.510387e-07 1.7244703e-07 -0.0065536644 0 17292100 -0.0065536647 -0.0065536647 -1.6669787e-07 -2.3100046e-07 -4.3356431e-07 1.6447116e-07 -0.0065536647 0 17292200 -0.006553665 -0.006553665 -1.6066084e-07 -2.220525e-07 -4.1663779e-07 1.5670776e-07 -0.006553665 0 17292300 -0.0065536652 -0.0065536652 -1.5482516e-07 -2.1338673e-07 -4.0024171e-07 1.4915295e-07 -0.0065536652 0 17292400 -0.0065536655 -0.0065536655 -1.4918347e-07 -2.0499402e-07 -3.8435919e-07 1.4180281e-07 -0.0065536655 0 17292500 -0.0065536658 -0.0065536658 -1.437287e-07 -1.9686557e-07 -3.6897391e-07 1.3465339e-07 -0.0065536658 0 17292600 -0.0065536661 -0.0065536661 -1.384541e-07 -1.8899286e-07 -3.5407012e-07 1.2770067e-07 -0.0065536661 0 17292700 -0.0065536663 -0.0065536663 -1.3335319e-07 -1.8136768e-07 -3.3963252e-07 1.2094062e-07 -0.0065536663 0 17292800 -0.0065536666 -0.0065536666 -1.2841973e-07 -1.7398204e-07 -3.2564635e-07 1.1436921e-07 -0.0065536666 0 17292900 -0.0065536668 -0.0065536668 -1.2364775e-07 -1.6682831e-07 -3.1209734e-07 1.079824e-07 -0.0065536668 0 17293000 -0.0065536671 -0.0065536671 -1.1903152e-07 -1.5989902e-07 -2.9897165e-07 1.0177613e-07 -0.0065536671 0 17293100 -0.0065536673 -0.0065536673 -1.1456551e-07 -1.5318701e-07 -2.8625592e-07 9.5746409e-08 -0.0065536673 0 17293200 -0.0065536675 -0.0065536675 -1.1024443e-07 -1.4668532e-07 -2.7393719e-07 8.9889237e-08 -0.0065536675 0 17293300 -0.0065536678 -0.0065536678 -1.060632e-07 -1.4038727e-07 -2.6200296e-07 8.4200626e-08 -0.0065536678 0 17293400 -0.006553668 -0.006553668 -1.0201695e-07 -1.3428636e-07 -2.5044112e-07 7.8676631e-08 -0.006553668 0 17293500 -0.0065536682 -0.0065536682 -9.8100964e-08 -1.2837631e-07 -2.3923994e-07 7.3313363e-08 -0.0065536682 0 17293600 -0.0065536684 -0.0065536684 -9.4310732e-08 -1.2265107e-07 -2.2838809e-07 6.8106964e-08 -0.0065536684 0 17293700 -0.0065536687 -0.0065536687 -9.0641909e-08 -1.1710477e-07 -2.1787459e-07 6.3053625e-08 -0.0065536687 0 17293800 -0.0065536689 -0.0065536689 -8.7090334e-08 -1.1173174e-07 -2.0768883e-07 5.8149572e-08 -0.0065536689 0 17293900 -0.0065536691 -0.0065536691 -8.365198e-08 -1.065265e-07 -1.9782054e-07 5.3391107e-08 -0.0065536691 0 17294000 -0.0065536693 -0.0065536693 -8.0322983e-08 -1.0148376e-07 -1.8825977e-07 4.8774574e-08 -0.0065536693 0 17294100 -0.0065536695 -0.0065536695 -7.709962e-08 -9.659837e-08 -1.789969e-07 4.4296405e-08 -0.0065536695 0 17294200 -0.0065536697 -0.0065536697 -7.3978328e-08 -9.1865388e-08 -1.7002262e-07 3.9953021e-08 -0.0065536697 0 17294300 -0.0065536699 -0.0065536699 -7.0955645e-08 -8.7280008e-08 -1.6132791e-07 3.5740984e-08 -0.0065536699 0 17294400 -0.0065536701 -0.0065536701 -6.802826e-08 -8.2837585e-08 -1.5290406e-07 3.1656866e-08 -0.0065536701 0 17294500 -0.0065536703 -0.0065536703 -6.519298e-08 -7.8533643e-08 -1.4474263e-07 2.7697331e-08 -0.0065536703 0 17294600 -0.0065536705 -0.0065536705 -6.2446737e-08 -7.4363849e-08 -1.3683545e-07 2.3859092e-08 -0.0065536705 0 17294700 -0.0065536707 -0.0065536707 -5.9786555e-08 -7.0323981e-08 -1.2917461e-07 2.0138925e-08 -0.0065536707 0 17294800 -0.0065536709 -0.0065536709 -5.7209573e-08 -6.6409988e-08 -1.2175245e-07 1.6533717e-08 -0.0065536709 0 17294900 -0.0065536711 -0.0065536711 -5.4713054e-08 -6.2617932e-08 -1.1456157e-07 1.3040339e-08 -0.0065536711 0 17295000 -0.0065536712 -0.0065536712 -5.2294332e-08 -5.8944014e-08 -1.0759479e-07 9.655808e-09 -0.0065536712 0 17295100 -0.0065536714 -0.0065536714 -4.9950866e-08 -5.5384558e-08 -1.0084518e-07 6.377141e-09 -0.0065536714 0 17295200 -0.0065536716 -0.0065536716 -4.7680178e-08 -5.1935999e-08 -9.4306015e-08 3.2014787e-09 -0.0065536716 0 17295300 -0.0065536718 -0.0065536718 -4.5479897e-08 -4.8594882e-08 -8.7970794e-08 1.2598652e-10 -0.0065536718 0 17295400 -0.006553672 -0.006553672 -4.3347728e-08 -4.5357885e-08 -8.1833211e-08 -2.8520881e-09 -0.006553672 0 17295500 -0.0065536721 -0.0065536721 -4.1281461e-08 -4.2221777e-08 -7.5887161e-08 -5.7354444e-09 -0.0065536721 0 17295600 -0.0065536723 -0.0065536723 -3.9278954e-08 -3.9183428e-08 -7.0126757e-08 -8.5266764e-09 -0.0065536723 0 17295700 -0.0065536725 -0.0065536725 -3.7338169e-08 -3.6239824e-08 -6.4546282e-08 -1.1228401e-08 -0.0065536725 0 17295800 -0.0065536726 -0.0065536726 -3.5457103e-08 -3.3388028e-08 -5.9140193e-08 -1.3843087e-08 -0.0065536726 0 17295900 -0.0065536728 -0.0065536728 -3.3633856e-08 -3.0625228e-08 -5.3903151e-08 -1.6373188e-08 -0.0065536728 0 17296000 -0.006553673 -0.006553673 -3.1866553e-08 -2.7948652e-08 -4.8829933e-08 -1.8821074e-08 -0.006553673 0 17296100 -0.0065536731 -0.0065536731 -3.0153436e-08 -2.5355676e-08 -4.3915559e-08 -2.1189073e-08 -0.0065536731 0 17296200 -0.0065536733 -0.0065536733 -2.8492765e-08 -2.2843722e-08 -3.9155129e-08 -2.3479445e-08 -0.0065536733 0 17296300 -0.0065536735 -0.0065536735 -2.688287e-08 -2.0410284e-08 -3.4543939e-08 -2.5694385e-08 -0.0065536735 0 17296400 -0.0065536736 -0.0065536736 -2.532217e-08 -1.8052989e-08 -3.0077458e-08 -2.7836064e-08 -0.0065536736 0 17296500 -0.0065536738 -0.0065536738 -2.3809083e-08 -1.5769478e-08 -2.5751223e-08 -2.990655e-08 -0.0065536738 0 17296600 -0.0065536739 -0.0065536739 -2.234213e-08 -1.3557508e-08 -2.1560988e-08 -3.1907893e-08 -0.0065536739 0 17296700 -0.0065536741 -0.0065536741 -2.0919855e-08 -1.1414884e-08 -1.7502599e-08 -3.3842082e-08 -0.0065536741 0 17296800 -0.0065536742 -0.0065536742 -1.9540851e-08 -9.3394943e-09 -1.357203e-08 -3.5711029e-08 -0.0065536742 0 17296900 -0.0065536744 -0.0065536744 -1.8203792e-08 -7.3293053e-09 -9.7654318e-09 -3.751664e-08 -0.0065536744 0 17297000 -0.0065536746 -0.0065536746 -1.6907332e-08 -5.3823056e-09 -6.0789926e-09 -3.9260699e-08 -0.0065536746 0 17297100 -0.0065536747 -0.0065536747 -1.5650237e-08 -3.4965884e-09 -2.5090828e-09 -4.094504e-08 -0.0065536747 0 17297194 -0.0065536748 -0.0065536748 -1.4503362e-08 -1.7782293e-09 7.435209e-10 -4.2475378e-08 -0.0065536748 0 Loop time of 43.619 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655362220159 -0.00655367483979 -0.00655367484127 Force two-norm initial, final = 2.53613e-05 1.21751e-06 Force max component initial, final = 2.482e-05 2.90324e-07 Final line search alpha, max atom move = 1 2.90324e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.114 | 39.114 | 39.114 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.212 | 1.212 | 1.212 | 0.0 | 2.78 Output | 0.0034528 | 0.0034528 | 0.0034528 | 0.0 | 0.01 Modify | 0.051634 | 0.051634 | 0.051634 | 0.0 | 0.12 Other | | 3.238 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17297194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17297194 -0.0065496066 -0.0065496066 0.0055697856 -0.0030934336 0.0015269415 0.018275849 -0.0065496066 0 17297200 -0.0065496164 -0.0065496164 0.00234557 -0.0032704055 -1.468155e-05 0.010321797 -0.0065496164 0 17297300 -0.0065496317 -0.0065496317 1.2823239e-06 -8.4387699e-07 9.4434039e-06 -4.7525551e-06 -0.0065496317 0 17297400 -0.0065496411 -0.0065496411 1.2607054e-06 5.2730386e-06 6.4115367e-06 -7.9024592e-06 -0.0065496411 0 17297500 -0.00654965 -0.00654965 1.252423e-06 5.1324169e-06 6.2120352e-06 -7.587183e-06 -0.00654965 0 17297600 -0.0065496585 -0.0065496585 1.2426057e-06 4.9837061e-06 6.030669e-06 -7.2865581e-06 -0.0065496585 0 17297700 -0.0065496665 -0.0065496665 1.2314224e-06 4.8399489e-06 5.8555212e-06 -7.0012029e-06 -0.0065496665 0 17297800 -0.0065496741 -0.0065496741 1.2190378e-06 4.7010018e-06 5.6863298e-06 -6.7302183e-06 -0.0065496741 0 17297900 -0.0065496813 -0.0065496813 1.2056018e-06 4.5666931e-06 5.5228753e-06 -6.4727629e-06 -0.0065496813 0 17298000 -0.0065496881 -0.0065496881 1.1912516e-06 4.4368576e-06 5.3649468e-06 -6.2280498e-06 -0.0065496881 0 17298100 -0.0065496946 -0.0065496946 1.1761117e-06 4.3113362e-06 5.2123419e-06 -5.9953429e-06 -0.0065496946 0 17298200 -0.0065497007 -0.0065497007 1.1602959e-06 4.1899755e-06 5.0648658e-06 -5.7739537e-06 -0.0065497007 0 17298300 -0.0065497066 -0.0065497066 1.1439074e-06 4.0726278e-06 4.9223314e-06 -5.5632371e-06 -0.0065497066 0 17298400 -0.0065497121 -0.0065497121 1.1270402e-06 3.9591509e-06 4.7845591e-06 -5.3625893e-06 -0.0065497121 0 17298500 -0.0065497174 -0.0065497174 1.1097796e-06 3.8494079e-06 4.6513757e-06 -5.1714447e-06 -0.0065497174 0 17298600 -0.0065497225 -0.0065497225 1.0922029e-06 3.7432667e-06 4.5226152e-06 -4.9892731e-06 -0.0065497225 0 17298700 -0.0065497273 -0.0065497273 1.0743802e-06 3.6406002e-06 4.3981178e-06 -4.8155775e-06 -0.0065497273 0 17298800 -0.0065497319 -0.0065497319 1.0563747e-06 3.5412861e-06 4.2777297e-06 -4.6498917e-06 -0.0065497319 0 17298900 -0.0065497362 -0.0065497362 1.0382436e-06 3.4452062e-06 4.1613031e-06 -4.4917784e-06 -0.0065497362 0 17299000 -0.0065497404 -0.0065497404 1.0200386e-06 3.352247e-06 4.0486959e-06 -4.3408272e-06 -0.0065497404 0 17299100 -0.0065497444 -0.0065497444 1.001806e-06 3.2622991e-06 3.9397714e-06 -4.1966525e-06 -0.0065497444 0 17299200 -0.0065497482 -0.0065497482 9.8358741e-07 3.1752568e-06 3.8343979e-06 -4.0588925e-06 -0.0065497482 0 17299300 -0.0065497519 -0.0065497519 9.6542022e-07 3.0910187e-06 3.732449e-06 -3.927207e-06 -0.0065497519 0 17299400 -0.0065497554 -0.0065497554 9.4733774e-07 3.0094867e-06 3.6338029e-06 -3.8012764e-06 -0.0065497554 0 17299500 -0.0065497588 -0.0065497588 9.2936969e-07 2.9305665e-06 3.5383425e-06 -3.6807999e-06 -0.0065497588 0 17299600 -0.006549762 -0.006549762 9.1154243e-07 2.8541673e-06 3.4459549e-06 -3.5654949e-06 -0.006549762 0 17299700 -0.0065497651 -0.0065497651 8.9387932e-07 2.7802014e-06 3.3565316e-06 -3.4550951e-06 -0.0065497651 0 17299800 -0.0065497681 -0.0065497681 8.764009e-07 2.7085845e-06 3.2699683e-06 -3.3493501e-06 -0.0065497681 0 17299900 -0.0065497709 -0.0065497709 8.5912521e-07 2.6392352e-06 3.1861644e-06 -3.248024e-06 -0.0065497709 0 17300000 -0.0065497737 -0.0065497737 8.4206794e-07 2.572075e-06 3.1050231e-06 -3.1508944e-06 -0.0065497737 0 17300100 -0.0065497763 -0.0065497763 8.2524269e-07 2.5070286e-06 3.0264513e-06 -3.0577518e-06 -0.0065497763 0 17300200 -0.0065497789 -0.0065497789 8.0866113e-07 2.444023e-06 2.9503593e-06 -2.9683989e-06 -0.0065497789 0 17300300 -0.0065497813 -0.0065497813 7.923332e-07 2.3829881e-06 2.8766607e-06 -2.8826492e-06 -0.0065497813 0 17300400 -0.0065497837 -0.0065497837 7.762672e-07 2.3238563e-06 2.8052723e-06 -2.800327e-06 -0.0065497837 0 17300500 -0.006549786 -0.006549786 7.6047003e-07 2.2665623e-06 2.7361141e-06 -2.7212664e-06 -0.006549786 0 17300600 -0.0065497882 -0.0065497882 7.4494725e-07 2.2110434e-06 2.669109e-06 -2.6453106e-06 -0.0065497882 0 17300700 -0.0065497904 -0.0065497904 7.2970327e-07 2.157239e-06 2.6041826e-06 -2.5723118e-06 -0.0065497904 0 17300800 -0.0065497924 -0.0065497924 7.1474137e-07 2.1050907e-06 2.5412634e-06 -2.50213e-06 -0.0065497924 0 17300900 -0.0065497944 -0.0065497944 7.0006391e-07 2.0545421e-06 2.4802825e-06 -2.4346329e-06 -0.0065497944 0 17301000 -0.0065497964 -0.0065497964 6.8567233e-07 2.0055391e-06 2.4211735e-06 -2.3696957e-06 -0.0065497964 0 17301100 -0.0065497983 -0.0065497983 6.7156732e-07 1.9580293e-06 2.3638724e-06 -2.3071998e-06 -0.0065497983 0 17301200 -0.0065498001 -0.0065498001 6.5774883e-07 1.9119623e-06 2.3083176e-06 -2.2470334e-06 -0.0065498001 0 17301300 -0.0065498019 -0.0065498019 6.442162e-07 1.8672893e-06 2.2544497e-06 -2.1890904e-06 -0.0065498019 0 17301400 -0.0065498036 -0.0065498036 6.309682e-07 1.8239636e-06 2.2022115e-06 -2.1332705e-06 -0.0065498036 0 17301500 -0.0065498053 -0.0065498053 6.1800307e-07 1.7819399e-06 2.1515477e-06 -2.0794784e-06 -0.0065498053 0 17301600 -0.0065498069 -0.0065498069 6.0531862e-07 1.7411745e-06 2.1024053e-06 -2.0276239e-06 -0.0065498069 0 17301700 -0.0065498085 -0.0065498085 5.9291226e-07 1.7016254e-06 2.054733e-06 -1.9776217e-06 -0.0065498085 0 17301800 -0.00654981 -0.00654981 5.8078105e-07 1.6632521e-06 2.0084814e-06 -1.9293903e-06 -0.00654981 0 17301900 -0.0065498115 -0.0065498115 5.6892174e-07 1.6260153e-06 1.9636029e-06 -1.882853e-06 -0.0065498115 0 17302000 -0.006549813 -0.006549813 5.573308e-07 1.5898774e-06 1.9200517e-06 -1.8379367e-06 -0.006549813 0 17302100 -0.0065498144 -0.0065498144 5.460045e-07 1.554802e-06 1.8777833e-06 -1.7945718e-06 -0.0065498144 0 17302200 -0.0065498158 -0.0065498158 5.3493887e-07 1.5207538e-06 1.8367553e-06 -1.7526925e-06 -0.0065498158 0 17302300 -0.0065498172 -0.0065498172 5.2412981e-07 1.4876992e-06 1.7969264e-06 -1.7122361e-06 -0.0065498172 0 17302400 -0.0065498185 -0.0065498185 5.1357304e-07 1.4556052e-06 1.758257e-06 -1.673143e-06 -0.0065498185 0 17302500 -0.0065498198 -0.0065498198 5.0326419e-07 1.4244405e-06 1.7207087e-06 -1.6353566e-06 -0.0065498198 0 17302600 -0.0065498211 -0.0065498211 4.9319877e-07 1.3941745e-06 1.6842448e-06 -1.598823e-06 -0.0065498211 0 17302700 -0.0065498223 -0.0065498223 4.8337223e-07 1.364778e-06 1.6488295e-06 -1.5634908e-06 -0.0065498223 0 17302800 -0.0065498235 -0.0065498235 4.7377995e-07 1.3362225e-06 1.6144285e-06 -1.5293112e-06 -0.0065498235 0 17302900 -0.0065498247 -0.0065498247 4.644173e-07 1.3084808e-06 1.5810088e-06 -1.4962377e-06 -0.0065498247 0 17303000 -0.0065498259 -0.0065498259 4.5527958e-07 1.2815264e-06 1.5485383e-06 -1.464226e-06 -0.0065498259 0 17303100 -0.006549827 -0.006549827 4.4636211e-07 1.2553339e-06 1.5169862e-06 -1.4332338e-06 -0.006549827 0 17303200 -0.0065498281 -0.0065498281 4.376602e-07 1.2298786e-06 1.4863228e-06 -1.4032209e-06 -0.0065498281 0 17303300 -0.0065498292 -0.0065498292 4.2916915e-07 1.2051369e-06 1.4565194e-06 -1.3741488e-06 -0.0065498292 0 17303400 -0.0065498303 -0.0065498303 4.2088432e-07 1.1810859e-06 1.4275481e-06 -1.345981e-06 -0.0065498303 0 17303500 -0.0065498313 -0.0065498313 4.1280106e-07 1.1577033e-06 1.3993824e-06 -1.3186825e-06 -0.0065498313 0 17303600 -0.0065498324 -0.0065498324 4.0491479e-07 1.1349679e-06 1.3719963e-06 -1.2922198e-06 -0.0065498324 0 17303700 -0.0065498334 -0.0065498334 3.9722094e-07 1.1128591e-06 1.3453649e-06 -1.2665612e-06 -0.0065498334 0 17303800 -0.0065498344 -0.0065498344 3.8971501e-07 1.0913568e-06 1.3194643e-06 -1.2416761e-06 -0.0065498344 0 17303900 -0.0065498354 -0.0065498354 3.8239254e-07 1.070442e-06 1.2942711e-06 -1.2175355e-06 -0.0065498354 0 17304000 -0.0065498363 -0.0065498363 3.7524916e-07 1.0500961e-06 1.269763e-06 -1.1941116e-06 -0.0065498363 0 17304100 -0.0065498373 -0.0065498373 3.6828051e-07 1.030301e-06 1.2459183e-06 -1.1713778e-06 -0.0065498373 0 17304200 -0.0065498382 -0.0065498382 3.6148235e-07 1.0110395e-06 1.2227161e-06 -1.1493086e-06 -0.0065498382 0 17304300 -0.0065498391 -0.0065498391 3.5485047e-07 9.922949e-07 1.2001362e-06 -1.1278797e-06 -0.0065498391 0 17304400 -0.00654984 -0.00654984 3.4838075e-07 9.7405098e-07 1.1781591e-06 -1.1070679e-06 -0.00654984 0 17304500 -0.0065498409 -0.0065498409 3.4206914e-07 9.5629217e-07 1.156766e-06 -1.0868508e-06 -0.0065498409 0 17304600 -0.0065498418 -0.0065498418 3.3591165e-07 9.3900336e-07 1.1359387e-06 -1.0672071e-06 -0.0065498418 0 17304700 -0.0065498426 -0.0065498426 3.2990442e-07 9.2217001e-07 1.1156596e-06 -1.0481164e-06 -0.0065498426 0 17304800 -0.0065498435 -0.0065498435 3.2404359e-07 9.0577802e-07 1.0959118e-06 -1.029559e-06 -0.0065498435 0 17304900 -0.0065498443 -0.0065498443 3.1832543e-07 8.8981379e-07 1.0766788e-06 -1.0115163e-06 -0.0065498443 0 17305000 -0.0065498451 -0.0065498451 3.1274628e-07 8.7426417e-07 1.0579448e-06 -9.9397014e-07 -0.0065498451 0 17305100 -0.0065498459 -0.0065498459 3.0730254e-07 8.5911645e-07 1.0396945e-06 -9.7690334e-07 -0.0065498459 0 17305200 -0.0065498467 -0.0065498467 3.0199071e-07 8.4435838e-07 1.0219131e-06 -9.6029934e-07 -0.0065498467 0 17305300 -0.0065498475 -0.0065498475 2.9680737e-07 8.2997806e-07 1.0045863e-06 -9.4414224e-07 -0.0065498475 0 17305400 -0.0065498483 -0.0065498483 2.9174914e-07 8.1596402e-07 9.8770023e-07 -9.2841682e-07 -0.0065498483 0 17305500 -0.006549849 -0.006549849 2.8681278e-07 8.0230519e-07 9.7124158e-07 -9.1310843e-07 -0.006549849 0 17305600 -0.0065498498 -0.0065498498 2.8199506e-07 7.8899081e-07 9.5519743e-07 -8.9820307e-07 -0.0065498498 0 17305700 -0.0065498505 -0.0065498505 2.772929e-07 7.7601057e-07 9.3955531e-07 -8.8368717e-07 -0.0065498505 0 17305800 -0.0065498512 -0.0065498512 2.7270321e-07 7.6335438e-07 9.2430311e-07 -8.6954785e-07 -0.0065498512 0 17305900 -0.006549852 -0.006549852 2.6822305e-07 7.5101258e-07 9.0942917e-07 -8.5577261e-07 -0.006549852 0 17306000 -0.0065498527 -0.0065498527 2.6384951e-07 7.389758e-07 8.9492223e-07 -8.4234949e-07 -0.0065498527 0 17306100 -0.0065498534 -0.0065498534 2.5957977e-07 7.2723497e-07 8.8077135e-07 -8.29267e-07 -0.0065498534 0 17306200 -0.0065498541 -0.0065498541 2.5541108e-07 7.1578132e-07 8.6696599e-07 -8.1651406e-07 -0.0065498541 0 17306300 -0.0065498548 -0.0065498548 2.5134076e-07 7.0460636e-07 8.5349594e-07 -8.0408002e-07 -0.0065498548 0 17306400 -0.0065498554 -0.0065498554 2.4736618e-07 6.937019e-07 8.4035132e-07 -7.9195467e-07 -0.0065498554 0 17306500 -0.0065498561 -0.0065498561 2.434848e-07 6.8305998e-07 8.2752257e-07 -7.8012814e-07 -0.0065498561 0 17306600 -0.0065498568 -0.0065498568 2.3969415e-07 6.7267295e-07 8.1500047e-07 -7.6859096e-07 -0.0065498568 0 17306700 -0.0065498574 -0.0065498574 2.3599181e-07 6.6253336e-07 8.0277608e-07 -7.57334e-07 -0.0065498574 0 17306800 -0.0065498581 -0.0065498581 2.3237543e-07 6.5263403e-07 7.9084074e-07 -7.4634847e-07 -0.0065498581 0 17306900 -0.0065498587 -0.0065498587 2.2884271e-07 6.4296799e-07 7.7918607e-07 -7.3562592e-07 -0.0065498587 0 17307000 -0.0065498593 -0.0065498593 2.2539143e-07 6.3352851e-07 7.6780398e-07 -7.2515819e-07 -0.0065498593 0 17307100 -0.00654986 -0.00654986 2.2201944e-07 6.2430909e-07 7.5668663e-07 -7.1493741e-07 -0.00654986 0 17307194 -0.0065498605 -0.0065498605 2.1892016e-07 6.1583782e-07 7.4647094e-07 -7.0554828e-07 -0.0065498605 0 Loop time of 43.6208 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654960658721 -0.00654986053624 -0.00654986054238 Force two-norm initial, final = 5.02198e-05 2.47809e-06 Force max component initial, final = 4.83028e-05 6.00213e-07 Final line search alpha, max atom move = 1 6.00213e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.354 | 39.354 | 39.354 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0444 | 1.0444 | 1.0444 | 0.0 | 2.39 Output | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 0.01 Modify | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.17 Other | | 3.147 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17307194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17307194 -0.0065463903 -0.0065463903 0.0047686673 -0.0033104849 0.0013480945 0.016268392 -0.0065463903 0 17307200 -0.0065463984 -0.0065463984 0.0020107903 -0.0032284079 4.1954382e-05 0.0092188244 -0.0065463984 0 17307300 -0.0065464139 -0.0065464139 1.542157e-06 1.545276e-06 9.5508132e-06 -6.4696183e-06 -0.0065464139 0 17307400 -0.0065464246 -0.0065464246 1.5146994e-06 7.3088412e-06 6.3831845e-06 -9.1479276e-06 -0.0065464246 0 17307500 -0.0065464346 -0.0065464346 1.4990554e-06 7.107329e-06 6.1863269e-06 -8.7964899e-06 -0.0065464346 0 17307600 -0.0065464442 -0.0065464442 1.4821113e-06 6.900426e-06 6.0075118e-06 -8.4616039e-06 -0.0065464442 0 17307700 -0.0065464533 -0.0065464533 1.4640344e-06 6.7007086e-06 5.8348866e-06 -8.1434919e-06 -0.0065464533 0 17307800 -0.006546462 -0.006546462 1.4449842e-06 6.5079338e-06 5.6681869e-06 -7.8411681e-06 -0.006546462 0 17307900 -0.0065464702 -0.0065464702 1.4251055e-06 6.3218361e-06 5.5071912e-06 -7.5537107e-06 -0.0065464702 0 17308000 -0.0065464781 -0.0065464781 1.4045298e-06 6.1421608e-06 5.3516866e-06 -7.2802582e-06 -0.0065464781 0 17308100 -0.0065464855 -0.0065464855 1.383376e-06 5.9686639e-06 5.2014689e-06 -7.0200048e-06 -0.0065464855 0 17308200 -0.0065464927 -0.0065464927 1.3617522e-06 5.8011114e-06 5.0563418e-06 -6.7721967e-06 -0.0065464927 0 17308300 -0.0065464995 -0.0065464995 1.3397557e-06 5.6392788e-06 4.9161168e-06 -6.5361286e-06 -0.0065464995 0 17308400 -0.006546506 -0.006546506 1.3174746e-06 5.4829507e-06 4.7806128e-06 -6.3111399e-06 -0.006546506 0 17308500 -0.0065465122 -0.0065465122 1.2949882e-06 5.3319207e-06 4.6496559e-06 -6.0966119e-06 -0.0065465122 0 17308600 -0.0065465182 -0.0065465182 1.272368e-06 5.1859903e-06 4.5230788e-06 -5.8919651e-06 -0.0065465182 0 17308700 -0.0065465239 -0.0065465239 1.2496782e-06 5.0449695e-06 4.4007211e-06 -5.6966559e-06 -0.0065465239 0 17308800 -0.0065465294 -0.0065465294 1.2269764e-06 4.9086756e-06 4.2824283e-06 -5.5101748e-06 -0.0065465294 0 17308900 -0.0065465346 -0.0065465346 1.204314e-06 4.7769333e-06 4.1680522e-06 -5.3320436e-06 -0.0065465346 0 17309000 -0.0065465397 -0.0065465397 1.1817369e-06 4.6495745e-06 4.05745e-06 -5.1618137e-06 -0.0065465397 0 17309100 -0.0065465445 -0.0065465445 1.1592861e-06 4.5264374e-06 3.9504848e-06 -4.9990638e-06 -0.0065465445 0 17309200 -0.0065465492 -0.0065465492 1.1369978e-06 4.4073669e-06 3.8470247e-06 -4.8433982e-06 -0.0065465492 0 17309300 -0.0065465536 -0.0065465536 1.1149041e-06 4.2922141e-06 3.7469432e-06 -4.6944448e-06 -0.0065465536 0 17309400 -0.006546558 -0.006546558 1.0930332e-06 4.1808357e-06 3.6501183e-06 -4.5518543e-06 -0.006546558 0 17309500 -0.0065465621 -0.0065465621 1.0714098e-06 4.0730942e-06 3.556433e-06 -4.4152978e-06 -0.0065465621 0 17309600 -0.0065465661 -0.0065465661 1.0500554e-06 3.9688575e-06 3.4657745e-06 -4.284466e-06 -0.0065465661 0 17309700 -0.00654657 -0.00654657 1.0289885e-06 3.8679986e-06 3.3780346e-06 -4.1590677e-06 -0.00654657 0 17309800 -0.0065465737 -0.0065465737 1.0082253e-06 3.7703956e-06 3.2931091e-06 -4.0388288e-06 -0.0065465737 0 17309900 -0.0065465773 -0.0065465773 9.877792e-07 3.675931e-06 3.2108977e-06 -3.9234911e-06 -0.0065465773 0 17310000 -0.0065465808 -0.0065465808 9.6766168e-07 3.5844923e-06 3.1313039e-06 -3.8128111e-06 -0.0065465808 0 17310100 -0.0065465842 -0.0065465842 9.4788215e-07 3.4959709e-06 3.0542351e-06 -3.7065596e-06 -0.0065465842 0 17310200 -0.0065465875 -0.0065465875 9.2844826e-07 3.4102628e-06 2.9796019e-06 -3.60452e-06 -0.0065465875 0 17310300 -0.0065465907 -0.0065465907 9.0936605e-07 3.3272678e-06 2.9073185e-06 -3.5064882e-06 -0.0065465907 0 17310400 -0.0065465937 -0.0065465937 8.9064009e-07 3.2468895e-06 2.8373022e-06 -3.4122715e-06 -0.0065465937 0 17310500 -0.0065465967 -0.0065465967 8.7227365e-07 3.1690352e-06 2.7694735e-06 -3.3216878e-06 -0.0065465967 0 17310600 -0.0065465996 -0.0065465996 8.5426883e-07 3.0936159e-06 2.7037559e-06 -3.2345653e-06 -0.0065465996 0 17310700 -0.0065466024 -0.0065466024 8.3662663e-07 3.0205458e-06 2.6400755e-06 -3.1507415e-06 -0.0065466024 0 17310800 -0.0065466052 -0.0065466052 8.1934713e-07 2.9497425e-06 2.5783616e-06 -3.0700627e-06 -0.0065466052 0 17310900 -0.0065466078 -0.0065466078 8.0242955e-07 2.8811265e-06 2.5185458e-06 -2.9923837e-06 -0.0065466078 0 17311000 -0.0065466104 -0.0065466104 7.8587237e-07 2.8146216e-06 2.4605624e-06 -2.9175669e-06 -0.0065466104 0 17311100 -0.006546613 -0.006546613 7.6967336e-07 2.7501543e-06 2.4043481e-06 -2.8454823e-06 -0.006546613 0 17311200 -0.0065466154 -0.0065466154 7.5382973e-07 2.6876538e-06 2.349842e-06 -2.7760066e-06 -0.0065466154 0 17311300 -0.0065466178 -0.0065466178 7.3833813e-07 2.6270521e-06 2.2969852e-06 -2.709023e-06 -0.0065466178 0 17311400 -0.0065466202 -0.0065466202 7.2319477e-07 2.5682838e-06 2.2457214e-06 -2.6444209e-06 -0.0065466202 0 17311500 -0.0065466225 -0.0065466225 7.0839546e-07 2.5112856e-06 2.1959961e-06 -2.5820954e-06 -0.0065466225 0 17311600 -0.0065466247 -0.0065466247 6.9393562e-07 2.4559969e-06 2.1477569e-06 -2.521947e-06 -0.0065466247 0 17311700 -0.0065466269 -0.0065466269 6.7981041e-07 2.4023593e-06 2.1009532e-06 -2.4638812e-06 -0.0065466269 0 17311800 -0.006546629 -0.006546629 6.6601469e-07 2.3503163e-06 2.0555363e-06 -2.4078086e-06 -0.006546629 0 17311900 -0.0065466311 -0.0065466311 6.5254316e-07 2.2998139e-06 2.0114595e-06 -2.3536439e-06 -0.0065466311 0 17312000 -0.0065466331 -0.0065466331 6.3939026e-07 2.2507998e-06 1.9686774e-06 -2.3013064e-06 -0.0065466331 0 17312100 -0.0065466351 -0.0065466351 6.2655031e-07 2.2032236e-06 1.9271467e-06 -2.2507193e-06 -0.0065466351 0 17312200 -0.0065466371 -0.0065466371 6.1401755e-07 2.1570369e-06 1.8868253e-06 -2.2018095e-06 -0.0065466371 0 17312300 -0.006546639 -0.006546639 6.0178606e-07 2.1121931e-06 1.8476728e-06 -2.1545077e-06 -0.006546639 0 17312400 -0.0065466408 -0.0065466408 5.8984989e-07 2.0686471e-06 1.8096503e-06 -2.1087477e-06 -0.0065466408 0 17312500 -0.0065466427 -0.0065466427 5.7820302e-07 2.0263556e-06 1.7727202e-06 -2.0644667e-06 -0.0065466427 0 17312600 -0.0065466445 -0.0065466445 5.6683942e-07 1.9852768e-06 1.7368463e-06 -2.0216048e-06 -0.0065466445 0 17312700 -0.0065466463 -0.0065466463 5.5575302e-07 1.9453705e-06 1.7019936e-06 -1.9801051e-06 -0.0065466463 0 17312800 -0.006546648 -0.006546648 5.449378e-07 1.9065979e-06 1.6681287e-06 -1.9399132e-06 -0.006546648 0 17312900 -0.0065466497 -0.0065466497 5.343877e-07 1.8689216e-06 1.6352189e-06 -1.9009774e-06 -0.0065466497 0 17313000 -0.0065466514 -0.0065466514 5.2409673e-07 1.8323055e-06 1.6032331e-06 -1.8632484e-06 -0.0065466514 0 17313100 -0.006546653 -0.006546653 5.1405893e-07 1.7967149e-06 1.572141e-06 -1.826679e-06 -0.006546653 0 17313200 -0.0065466546 -0.0065466546 5.0426839e-07 1.7621162e-06 1.5419135e-06 -1.7912245e-06 -0.0065466546 0 17313300 -0.0065466562 -0.0065466562 4.9471927e-07 1.7284771e-06 1.5125226e-06 -1.7568419e-06 -0.0065466562 0 17313400 -0.0065466578 -0.0065466578 4.8540579e-07 1.6957665e-06 1.4839413e-06 -1.7234904e-06 -0.0065466578 0 17313500 -0.0065466593 -0.0065466593 4.7632224e-07 1.6639543e-06 1.4561433e-06 -1.6911308e-06 -0.0065466593 0 17313600 -0.0065466608 -0.0065466608 4.6746299e-07 1.6330115e-06 1.4291035e-06 -1.659726e-06 -0.0065466608 0 17313700 -0.0065466623 -0.0065466623 4.588225e-07 1.6029101e-06 1.4027976e-06 -1.6292402e-06 -0.0065466623 0 17313800 -0.0065466638 -0.0065466638 4.5039533e-07 1.5736232e-06 1.3772021e-06 -1.5996393e-06 -0.0065466638 0 17313900 -0.0065466652 -0.0065466652 4.421761e-07 1.5451247e-06 1.3522944e-06 -1.5708908e-06 -0.0065466652 0 17314000 -0.0065466666 -0.0065466666 4.3415957e-07 1.5173895e-06 1.3280527e-06 -1.5429634e-06 -0.0065466666 0 17314100 -0.006546668 -0.006546668 4.2634057e-07 1.4903933e-06 1.3044558e-06 -1.5158275e-06 -0.006546668 0 17314200 -0.0065466694 -0.0065466694 4.1871402e-07 1.4641129e-06 1.2814834e-06 -1.4894543e-06 -0.0065466694 0 17314300 -0.0065466708 -0.0065466708 4.1127496e-07 1.4385255e-06 1.2591159e-06 -1.4638166e-06 -0.0065466708 0 17314400 -0.0065466721 -0.0065466721 4.0401853e-07 1.4136094e-06 1.2373343e-06 -1.4388882e-06 -0.0065466721 0 17314500 -0.0065466734 -0.0065466734 3.9693998e-07 1.3893436e-06 1.2161203e-06 -1.414644e-06 -0.0065466734 0 17314600 -0.0065466747 -0.0065466747 3.9003466e-07 1.3657078e-06 1.1954562e-06 -1.39106e-06 -0.0065466747 0 17314700 -0.006546676 -0.006546676 3.8329799e-07 1.3426823e-06 1.1753249e-06 -1.3681132e-06 -0.006546676 0 17314800 -0.0065466773 -0.0065466773 3.7672555e-07 1.3202482e-06 1.1557099e-06 -1.3457815e-06 -0.0065466773 0 17314900 -0.0065466785 -0.0065466785 3.7031298e-07 1.2983873e-06 1.1365954e-06 -1.3240438e-06 -0.0065466785 0 17315000 -0.0065466798 -0.0065466798 3.6405604e-07 1.2770819e-06 1.1179659e-06 -1.3028796e-06 -0.0065466798 0 17315100 -0.006546681 -0.006546681 3.579506e-07 1.2563148e-06 1.0998066e-06 -1.2822696e-06 -0.006546681 0 17315200 -0.0065466822 -0.0065466822 3.519926e-07 1.2360697e-06 1.0821031e-06 -1.262195e-06 -0.0065466822 0 17315300 -0.0065466834 -0.0065466834 3.4617813e-07 1.2163307e-06 1.0648416e-06 -1.2426379e-06 -0.0065466834 0 17315400 -0.0065466845 -0.0065466845 3.405033e-07 1.1970823e-06 1.0480086e-06 -1.223581e-06 -0.0065466845 0 17315500 -0.0065466857 -0.0065466857 3.3496441e-07 1.1783097e-06 1.0315912e-06 -1.2050077e-06 -0.0065466857 0 17315600 -0.0065466868 -0.0065466868 3.2955778e-07 1.1599986e-06 1.015577e-06 -1.1869022e-06 -0.0065466868 0 17315700 -0.006546688 -0.006546688 3.2427986e-07 1.1421351e-06 9.9995369e-07 -1.1692492e-06 -0.006546688 0 17315800 -0.0065466891 -0.0065466891 3.191272e-07 1.1247057e-06 9.8470974e-07 -1.1520338e-06 -0.0065466891 0 17315900 -0.0065466902 -0.0065466902 3.1409641e-07 1.1076976e-06 9.6983381e-07 -1.1352422e-06 -0.0065466902 0 17316000 -0.0065466913 -0.0065466913 3.0918423e-07 1.0910982e-06 9.5531497e-07 -1.1188605e-06 -0.0065466913 0 17316100 -0.0065466924 -0.0065466924 3.0438742e-07 1.0748954e-06 9.4114266e-07 -1.1028758e-06 -0.0065466924 0 17316200 -0.0065466934 -0.0065466934 2.9970291e-07 1.0590774e-06 9.2730668e-07 -1.0872754e-06 -0.0065466934 0 17316300 -0.0065466945 -0.0065466945 2.9512764e-07 1.043633e-06 9.1379715e-07 -1.0720473e-06 -0.0065466945 0 17316400 -0.0065466955 -0.0065466955 2.906587e-07 1.0285513e-06 9.0060453e-07 -1.0571797e-06 -0.0065466955 0 17316500 -0.0065466966 -0.0065466966 2.8629319e-07 1.0138216e-06 8.8771956e-07 -1.0426616e-06 -0.0065466966 0 17316600 -0.0065466976 -0.0065466976 2.8202834e-07 9.9943372e-07 8.7513334e-07 -1.028482e-06 -0.0065466976 0 17316700 -0.0065466986 -0.0065466986 2.7786144e-07 9.8537773e-07 8.628372e-07 -1.0146306e-06 -0.0065466986 0 17316703 -0.0065466986 -0.0065466986 2.7777908e-07 9.8509993e-07 8.6259418e-07 -1.0143569e-06 -0.0065466986 0 Loop time of 41.4871 on 1 procs for 9509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654639030115 -0.00654669860771 -0.00654669860771 Force two-norm initial, final = 4.53603e-05 3.16895e-06 Force max component initial, final = 4.30134e-05 7.6807e-07 Final line search alpha, max atom move = 0.5 3.84035e-07 Iterations, force evaluations = 9509 9510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.417 | 37.417 | 37.417 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1172 | 1.1172 | 1.1172 | 0.0 | 2.69 Output | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 0.01 Modify | 0.051057 | 0.051057 | 0.051057 | 0.0 | 0.12 Other | | 2.898 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17316703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17316703 -0.0065434663 -0.0065434663 0.0045203806 -0.0026385566 0.0012144075 0.014985291 -0.0065434663 0 17316800 -0.0065434859 -0.0065434859 1.7025478e-06 -5.3231843e-07 9.3041991e-06 -3.6642373e-06 -0.0065434859 0 17316900 -0.0065434955 -0.0065434955 1.653672e-06 8.1061156e-06 5.6535858e-06 -8.7986855e-06 -0.0065434955 0 17317000 -0.0065435046 -0.0065435046 1.6287361e-06 7.8891752e-06 5.4770861e-06 -8.4800531e-06 -0.0065435046 0 17317100 -0.0065435134 -0.0065435134 1.6031776e-06 7.6625439e-06 5.321962e-06 -8.174973e-06 -0.0065435134 0 17317200 -0.0065435217 -0.0065435217 1.5771129e-06 7.4438426e-06 5.1721958e-06 -7.8846997e-06 -0.0065435217 0 17317300 -0.0065435297 -0.0065435297 1.5506559e-06 7.2328059e-06 5.0275433e-06 -7.6083816e-06 -0.0065435297 0 17317400 -0.0065435373 -0.0065435373 1.5239091e-06 7.0291348e-06 4.887814e-06 -7.3452215e-06 -0.0065435373 0 17317500 -0.0065435446 -0.0065435446 1.4969649e-06 6.8325432e-06 4.752825e-06 -7.0944734e-06 -0.0065435446 0 17317600 -0.0065435515 -0.0065435515 1.4699062e-06 6.6427571e-06 4.6224007e-06 -6.8554392e-06 -0.0065435515 0 17317700 -0.0065435582 -0.0065435582 1.442807e-06 6.4595138e-06 4.4963722e-06 -6.627465e-06 -0.0065435582 0 17317800 -0.0065435646 -0.0065435646 1.4157338e-06 6.2825621e-06 4.3745775e-06 -6.4099382e-06 -0.0065435646 0 17317900 -0.0065435708 -0.0065435708 1.3887457e-06 6.1116611e-06 4.2568606e-06 -6.2022847e-06 -0.0065435708 0 17318000 -0.0065435767 -0.0065435767 1.3618952e-06 5.9465799e-06 4.1430719e-06 -6.0039661e-06 -0.0065435767 0 17318100 -0.0065435824 -0.0065435824 1.3352291e-06 5.7870973e-06 4.0330672e-06 -5.8144773e-06 -0.0065435824 0 17318200 -0.0065435879 -0.0065435879 1.3087883e-06 5.6330012e-06 3.9267083e-06 -5.6333446e-06 -0.0065435879 0 17318300 -0.0065435931 -0.0065435931 1.2826092e-06 5.4840882e-06 3.8238622e-06 -5.4601229e-06 -0.0065435931 0 17318400 -0.0065435982 -0.0065435982 1.2567234e-06 5.3401635e-06 3.724401e-06 -5.2943944e-06 -0.0065435982 0 17318500 -0.0065436031 -0.0065436031 1.2311584e-06 5.2010399e-06 3.6282018e-06 -5.1357664e-06 -0.0065436031 0 17318600 -0.0065436079 -0.0065436079 1.2059382e-06 5.0665381e-06 3.5351463e-06 -4.9838698e-06 -0.0065436079 0 17318700 -0.0065436125 -0.0065436125 1.1810831e-06 4.936486e-06 3.445121e-06 -4.8383576e-06 -0.0065436125 0 17318800 -0.0065436169 -0.0065436169 1.1566106e-06 4.8107185e-06 3.3580165e-06 -4.6989032e-06 -0.0065436169 0 17318900 -0.0065436212 -0.0065436212 1.1325352e-06 4.6890769e-06 3.2737279e-06 -4.5651992e-06 -0.0065436212 0 17319000 -0.0065436253 -0.0065436253 1.108869e-06 4.5714094e-06 3.1921539e-06 -4.4369562e-06 -0.0065436253 0 17319100 -0.0065436293 -0.0065436293 1.0856218e-06 4.4575697e-06 3.1131974e-06 -4.3139016e-06 -0.0065436293 0 17319200 -0.0065436332 -0.0065436332 1.0628014e-06 4.3474178e-06 3.0367649e-06 -4.1957785e-06 -0.0065436332 0 17319300 -0.006543637 -0.006543637 1.0404136e-06 4.2408189e-06 2.9627665e-06 -4.0823447e-06 -0.006543637 0 17319400 -0.0065436407 -0.0065436407 1.0184626e-06 4.1376438e-06 2.8911156e-06 -3.9733717e-06 -0.0065436407 0 17319500 -0.0065436442 -0.0065436442 9.969511e-07 4.0377683e-06 2.8217289e-06 -3.8686439e-06 -0.0065436442 0 17319600 -0.0065436477 -0.0065436477 9.7588054e-07 3.9410732e-06 2.7545264e-06 -3.767958e-06 -0.0065436477 0 17319700 -0.0065436511 -0.0065436511 9.5525104e-07 3.8474438e-06 2.6894309e-06 -3.6711216e-06 -0.0065436511 0 17319800 -0.0065436544 -0.0065436544 9.3506166e-07 3.75677e-06 2.6263684e-06 -3.5779534e-06 -0.0065436544 0 17319900 -0.0065436576 -0.0065436576 9.1531056e-07 3.6689459e-06 2.5652674e-06 -3.4882817e-06 -0.0065436576 0 17320000 -0.0065436607 -0.0065436607 8.95995e-07 3.5838699e-06 2.5060593e-06 -3.4019442e-06 -0.0065436607 0 17320100 -0.0065436637 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2.3793047e-06 1.6658383e-06 -2.2316697e-06 -0.0065437086 0 17322000 -0.0065437106 -0.0065437106 5.9264255e-07 2.3328736e-06 1.6333843e-06 -2.1883303e-06 -0.0065437106 0 17322100 -0.0065437127 -0.0065437127 5.8109208e-07 2.2877585e-06 1.6018458e-06 -2.146328e-06 -0.0065437127 0 17322200 -0.0065437147 -0.0065437147 5.6983249e-07 2.2439156e-06 1.5711926e-06 -2.1056107e-06 -0.0065437147 0 17322300 -0.0065437166 -0.0065437166 5.5885666e-07 2.2013028e-06 1.5413957e-06 -2.0661285e-06 -0.0065437166 0 17322400 -0.0065437186 -0.0065437186 5.4815757e-07 2.1598795e-06 1.5124271e-06 -2.0278338e-06 -0.0065437186 0 17322500 -0.0065437205 -0.0065437205 5.377283e-07 2.1196065e-06 1.4842596e-06 -1.9906813e-06 -0.0065437205 0 17322600 -0.0065437224 -0.0065437224 5.2756203e-07 2.0804462e-06 1.4568673e-06 -1.9546275e-06 -0.0065437224 0 17322700 -0.0065437242 -0.0065437242 5.1765206e-07 2.0423622e-06 1.430225e-06 -1.919631e-06 -0.0065437242 0 17322800 -0.0065437261 -0.0065437261 5.0799182e-07 2.0053194e-06 1.4043085e-06 -1.8856524e-06 -0.0065437261 0 17322900 -0.0065437279 -0.0065437279 4.9857486e-07 1.9692841e-06 1.3790943e-06 -1.8526538e-06 -0.0065437279 0 17323000 -0.0065437296 -0.0065437296 4.8939481e-07 1.9342235e-06 1.3545599e-06 -1.820599e-06 -0.0065437296 0 17323100 -0.0065437314 -0.0065437314 4.8044552e-07 1.9001064e-06 1.3306835e-06 -1.7894534e-06 -0.0065437314 0 17323200 -0.0065437331 -0.0065437331 4.7172086e-07 1.8669024e-06 1.3074442e-06 -1.759184e-06 -0.0065437331 0 17323300 -0.0065437348 -0.0065437348 4.632149e-07 1.8345822e-06 1.2848217e-06 -1.7297592e-06 -0.0065437348 0 17323400 -0.0065437365 -0.0065437365 4.5492184e-07 1.8031178e-06 1.2627963e-06 -1.7011486e-06 -0.0065437365 0 17323500 -0.0065437382 -0.0065437382 4.4683596e-07 1.7724818e-06 1.2413493e-06 -1.6733233e-06 -0.0065437382 0 17323600 -0.0065437398 -0.0065437398 4.3895172e-07 1.7426481e-06 1.2204625e-06 -1.6462553e-06 -0.0065437398 0 17323700 -0.0065437415 -0.0065437415 4.3126369e-07 1.7135912e-06 1.2001181e-06 -1.6199182e-06 -0.0065437415 0 17323800 -0.0065437431 -0.0065437431 4.2376657e-07 1.6852869e-06 1.1802993e-06 -1.5942865e-06 -0.0065437431 0 17323900 -0.0065437446 -0.0065437446 4.1645519e-07 1.6577114e-06 1.1609897e-06 -1.5693355e-06 -0.0065437446 0 17324000 -0.0065437462 -0.0065437462 4.093245e-07 1.630842e-06 1.1421735e-06 -1.545042e-06 -0.0065437462 0 17324100 -0.0065437477 -0.0065437477 4.0236959e-07 1.6046568e-06 1.1238353e-06 -1.5213833e-06 -0.0065437477 0 17324200 -0.0065437493 -0.0065437493 3.9558566e-07 1.5791346e-06 1.1059604e-06 -1.498338e-06 -0.0065437493 0 17324300 -0.0065437508 -0.0065437508 3.8896804e-07 1.5542548e-06 1.0885346e-06 -1.4758853e-06 -0.0065437508 0 17324400 -0.0065437523 -0.0065437523 3.8251218e-07 1.5299977e-06 1.0715442e-06 -1.4540053e-06 -0.0065437523 0 17324500 -0.0065437537 -0.0065437537 3.7621365e-07 1.5063442e-06 1.0549758e-06 -1.432679e-06 -0.0065437537 0 17324600 -0.0065437552 -0.0065437552 3.7006813e-07 1.4832758e-06 1.0388165e-06 -1.4118879e-06 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17325600 -0.006543769 -0.006543769 3.1615855e-07 1.2811413e-06 8.9719644e-07 -1.2298621e-06 -0.006543769 0 17325700 -0.0065437703 -0.0065437703 3.114426e-07 1.2634574e-06 8.8480477e-07 -1.2139343e-06 -0.0065437703 0 17325800 -0.0065437715 -0.0065437715 3.068362e-07 1.2461804e-06 8.7269803e-07 -1.1983698e-06 -0.0065437715 0 17325900 -0.0065437728 -0.0065437728 3.0233634e-07 1.2292986e-06 8.6086799e-07 -1.1831575e-06 -0.0065437728 0 17326000 -0.0065437741 -0.0065437741 2.9794012e-07 1.2128005e-06 8.4930665e-07 -1.1682867e-06 -0.0065437741 0 17326100 -0.0065437753 -0.0065437753 2.936447e-07 1.196675e-06 8.3800629e-07 -1.1537472e-06 -0.0065437753 0 17326200 -0.0065437766 -0.0065437766 2.8944732e-07 1.1809115e-06 8.2695943e-07 -1.139529e-06 -0.0065437766 0 17326300 -0.0065437778 -0.0065437778 2.8534533e-07 1.1654997e-06 8.1615885e-07 -1.1256226e-06 -0.0065437778 0 17326400 -0.006543779 -0.006543779 2.8133612e-07 1.1504294e-06 8.0559755e-07 -1.1120186e-06 -0.006543779 0 17326500 -0.0065437802 -0.0065437802 2.7741717e-07 1.1356911e-06 7.9526875e-07 -1.0987083e-06 -0.0065437802 0 17326600 -0.0065437814 -0.0065437814 2.7358605e-07 1.1212753e-06 7.851659e-07 -1.085683e-06 -0.0065437814 0 17326700 -0.0065437826 -0.0065437826 2.6984038e-07 1.1071729e-06 7.7528269e-07 -1.0729345e-06 -0.0065437826 0 17326703 -0.0065437826 -0.0065437826 2.697293e-07 1.1067546e-06 7.7498952e-07 -1.0725562e-06 -0.0065437826 0 Loop time of 43.6614 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654346634496 -0.00654378262372 -0.00654378263551 Force two-norm initial, final = 4.16594e-05 3.43271e-06 Force max component initial, final = 3.96344e-05 8.05059e-07 Final line search alpha, max atom move = 1 8.05059e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0528 | 1.0528 | 1.0528 | 0.0 | 2.41 Output | 0.085099 | 0.085099 | 0.085099 | 0.0 | 0.19 Modify | 0.051589 | 0.051589 | 0.051589 | 0.0 | 0.12 Other | | 2.91 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17326703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17326703 -0.0065410229 -0.0065410229 0.0039173094 -0.001954733 0.0011588238 0.012547837 -0.0065410229 0 17326800 -0.0065410371 -0.0065410371 1.686839e-06 7.7764821e-07 7.4286974e-06 -3.1458287e-06 -0.0065410371 0 17326900 -0.0065410444 -0.0065410444 1.6363538e-06 7.6754898e-06 4.5712425e-06 -7.3376711e-06 -0.0065410444 0 17327000 -0.0065410514 -0.0065410514 1.6053295e-06 7.4733852e-06 4.4323775e-06 -7.0897742e-06 -0.0065410514 0 17327100 -0.0065410582 -0.0065410582 1.5743568e-06 7.2645137e-06 4.3104247e-06 -6.8518679e-06 -0.0065410582 0 17327200 -0.0065410647 -0.0065410647 1.5434976e-06 7.0628676e-06 4.1926173e-06 -6.6249922e-06 -0.0065410647 0 17327300 -0.0065410709 -0.0065410709 1.5128116e-06 6.868203e-06 4.0787679e-06 -6.408536e-06 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17328300 -0.0065411216 -0.0065411216 1.2244314e-06 5.2514658e-06 3.1286975e-06 -4.706869e-06 -0.0065411216 0 17328400 -0.0065411258 -0.0065411258 1.1980112e-06 5.1180663e-06 3.0499518e-06 -4.5739846e-06 -0.0065411258 0 17328500 -0.0065411298 -0.0065411298 1.1720892e-06 4.9890603e-06 2.9737495e-06 -4.4465423e-06 -0.0065411298 0 17328600 -0.0065411338 -0.0065411338 1.1466716e-06 4.8642852e-06 2.8999997e-06 -4.3242702e-06 -0.0065411338 0 17328700 -0.0065411376 -0.0065411376 1.1217627e-06 4.7435849e-06 2.828615e-06 -4.2069119e-06 -0.0065411376 0 17328800 -0.0065411413 -0.0065411413 1.0973651e-06 4.6268095e-06 2.7595113e-06 -4.0942256e-06 -0.0065411413 0 17328900 -0.0065411449 -0.0065411449 1.0734799e-06 4.5138153e-06 2.6926077e-06 -3.9859833e-06 -0.0065411449 0 17329000 -0.0065411484 -0.0065411484 1.0501068e-06 4.4044642e-06 2.6278262e-06 -3.88197e-06 -0.0065411484 0 17329100 -0.0065411518 -0.0065411518 1.0272442e-06 4.2986234e-06 2.5650919e-06 -3.7819826e-06 -0.0065411518 0 17329200 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-0.0065411817 8.257349e-07 3.4075916e-06 2.0357282e-06 -2.9661152e-06 -0.0065411817 0 17330200 -0.0065411844 -0.0065411844 8.0815476e-07 3.3329651e-06 1.9912962e-06 -2.899797e-06 -0.0065411844 0 17330300 -0.006541187 -0.006541187 7.9101113e-07 3.2606095e-06 1.9482025e-06 -2.8357786e-06 -0.006541187 0 17330400 -0.0065411895 -0.0065411895 7.7429548e-07 3.1904454e-06 1.9064015e-06 -2.7739605e-06 -0.0065411895 0 17330500 -0.006541192 -0.006541192 7.5799917e-07 3.1223967e-06 1.8658489e-06 -2.7142481e-06 -0.006541192 0 17330600 -0.0065411944 -0.0065411944 7.4211348e-07 3.05639e-06 1.8265022e-06 -2.6565517e-06 -0.0065411944 0 17330700 -0.0065411968 -0.0065411968 7.2662964e-07 2.9923546e-06 1.7883204e-06 -2.6007861e-06 -0.0065411968 0 17330800 -0.0065411992 -0.0065411992 7.1153883e-07 2.9302227e-06 1.7512641e-06 -2.5468703e-06 -0.0065411992 0 17330900 -0.0065412015 -0.0065412015 6.9683228e-07 2.8699289e-06 1.7152952e-06 -2.4947272e-06 -0.0065412015 0 17331000 -0.0065412038 -0.0065412038 6.8250117e-07 2.8114102e-06 1.680377e-06 -2.4442837e-06 -0.0065412038 0 17331100 -0.006541206 -0.006541206 6.6853681e-07 2.7546061e-06 1.6464743e-06 -2.39547e-06 -0.006541206 0 17331200 -0.0065412082 -0.0065412082 6.5493049e-07 2.6994582e-06 1.613553e-06 -2.3482197e-06 -0.0065412082 0 17331300 -0.0065412104 -0.0065412104 6.4167361e-07 2.6459104e-06 1.5815803e-06 -2.3024698e-06 -0.0065412104 0 17331400 -0.0065412125 -0.0065412125 6.2875766e-07 2.5939086e-06 1.5505245e-06 -2.2581601e-06 -0.0065412125 0 17331500 -0.0065412147 -0.0065412147 6.1617422e-07 2.5434007e-06 1.5203552e-06 -2.2152333e-06 -0.0065412147 0 17331600 -0.0065412167 -0.0065412167 6.0391498e-07 2.4943366e-06 1.491043e-06 -2.1736347e-06 -0.0065412167 0 17331700 -0.0065412188 -0.0065412188 5.9197177e-07 2.446668e-06 1.4625596e-06 -2.1333122e-06 -0.0065412188 0 17331800 -0.0065412208 -0.0065412208 5.8033653e-07 2.4003482e-06 1.4348776e-06 -2.0942163e-06 -0.0065412208 0 17331900 -0.0065412228 -0.0065412228 5.6900131e-07 2.3553326e-06 1.4079707e-06 -2.0562994e-06 -0.0065412228 0 17332000 -0.0065412247 -0.0065412247 5.5795834e-07 2.3115778e-06 1.3818136e-06 -2.0195163e-06 -0.0065412247 0 17332100 -0.0065412267 -0.0065412267 5.4719996e-07 2.2690422e-06 1.3563816e-06 -1.983824e-06 -0.0065412267 0 17332200 -0.0065412286 -0.0065412286 5.3671868e-07 2.2276858e-06 1.3316513e-06 -1.949181e-06 -0.0065412286 0 17332300 -0.0065412304 -0.0065412304 5.2650715e-07 2.1874697e-06 1.3075997e-06 -1.915548e-06 -0.0065412304 0 17332400 -0.0065412323 -0.0065412323 5.1655817e-07 2.1483568e-06 1.284205e-06 -1.8828873e-06 -0.0065412323 0 17332500 -0.0065412341 -0.0065412341 5.068647e-07 2.1103111e-06 1.261446e-06 -1.851163e-06 -0.0065412341 0 17332600 -0.0065412359 -0.0065412359 4.9741983e-07 2.0732979e-06 1.2393021e-06 -1.8203405e-06 -0.0065412359 0 17332700 -0.0065412377 -0.0065412377 4.8821685e-07 2.0372839e-06 1.2177536e-06 -1.790387e-06 -0.0065412377 0 17332800 -0.0065412395 -0.0065412395 4.7924917e-07 2.0022368e-06 1.1967816e-06 -1.7612709e-06 -0.0065412395 0 17332900 -0.0065412412 -0.0065412412 4.7051034e-07 1.9681255e-06 1.1763676e-06 -1.7329621e-06 -0.0065412412 0 17333000 -0.0065412429 -0.0065412429 4.6199413e-07 1.9349201e-06 1.1564939e-06 -1.7054317e-06 -0.0065412429 0 17333100 -0.0065412447 -0.0065412447 4.5369438e-07 1.9025916e-06 1.1371434e-06 -1.678652e-06 -0.0065412447 0 17333200 -0.0065412463 -0.0065412463 4.4560513e-07 1.8711122e-06 1.1182996e-06 -1.6525965e-06 -0.0065412463 0 17333300 -0.006541248 -0.006541248 4.3772058e-07 1.840455e-06 1.0999466e-06 -1.6272398e-06 -0.006541248 0 17333400 -0.0065412497 -0.0065412497 4.3003504e-07 1.8105939e-06 1.0820688e-06 -1.6025577e-06 -0.0065412497 0 17333500 -0.0065412513 -0.0065412513 4.2254299e-07 1.781504e-06 1.0646516e-06 -1.5785267e-06 -0.0065412513 0 17333600 -0.0065412529 -0.0065412529 4.1523905e-07 1.7531611e-06 1.0476805e-06 -1.5551244e-06 -0.0065412529 0 17333700 -0.0065412545 -0.0065412545 4.0811797e-07 1.7255417e-06 1.0311417e-06 -1.5323295e-06 -0.0065412545 0 17333800 -0.0065412561 -0.0065412561 4.0117467e-07 1.6986235e-06 1.0150218e-06 -1.5101213e-06 -0.0065412561 0 17333900 -0.0065412576 -0.0065412576 3.9440416e-07 1.6723846e-06 9.993079e-07 -1.48848e-06 -0.0065412576 0 17334000 -0.0065412592 -0.0065412592 3.8780163e-07 1.646804e-06 9.8398752e-07 -1.4673866e-06 -0.0065412592 0 17334100 -0.0065412607 -0.0065412607 3.8136239e-07 1.6218615e-06 9.690486e-07 -1.4468229e-06 -0.0065412607 0 17334200 -0.0065412622 -0.0065412622 3.7508185e-07 1.5975375e-06 9.5447951e-07 -1.4267715e-06 -0.0065412622 0 17334300 -0.0065412637 -0.0065412637 3.6895558e-07 1.5738131e-06 9.40269e-07 -1.4072154e-06 -0.0065412637 0 17334400 -0.0065412652 -0.0065412652 3.6297926e-07 1.55067e-06 9.264062e-07 -1.3881384e-06 -0.0065412652 0 17334500 -0.0065412667 -0.0065412667 3.5714868e-07 1.5280906e-06 9.128806e-07 -1.3695252e-06 -0.0065412667 0 17334600 -0.0065412681 -0.0065412681 3.5145979e-07 1.5060579e-06 8.9968209e-07 -1.3513606e-06 -0.0065412681 0 17334700 -0.0065412696 -0.0065412696 3.459086e-07 1.4845553e-06 8.8680084e-07 -1.3336304e-06 -0.0065412696 0 17334800 -0.006541271 -0.006541271 3.4049127e-07 1.4635671e-06 8.7422737e-07 -1.3163206e-06 -0.006541271 0 17334900 -0.0065412724 -0.0065412724 3.3520406e-07 1.4430778e-06 8.6195254e-07 -1.2994181e-06 -0.0065412724 0 17335000 -0.0065412738 -0.0065412738 3.3004333e-07 1.4230725e-06 8.4996748e-07 -1.28291e-06 -0.0065412738 0 17335100 -0.0065412752 -0.0065412752 3.2500556e-07 1.403537e-06 8.3826363e-07 -1.2667839e-06 -0.0065412752 0 17335200 -0.0065412766 -0.0065412766 3.200873e-07 1.3844572e-06 8.2683273e-07 -1.2510281e-06 -0.0065412766 0 17335300 -0.006541278 -0.006541278 3.1528525e-07 1.36582e-06 8.1566677e-07 -1.235631e-06 -0.006541278 0 17335400 -0.0065412793 -0.0065412793 3.1059616e-07 1.3476122e-06 8.0475802e-07 -1.2205817e-06 -0.0065412793 0 17335500 -0.0065412807 -0.0065412807 3.0601689e-07 1.3298213e-06 7.9409898e-07 -1.2058696e-06 -0.0065412807 0 17335600 -0.006541282 -0.006541282 3.015444e-07 1.3124352e-06 7.8368243e-07 -1.1914844e-06 -0.006541282 0 17335700 -0.0065412834 -0.0065412834 2.9717573e-07 1.2954422e-06 7.7350137e-07 -1.1774164e-06 -0.0065412834 0 17335800 -0.0065412847 -0.0065412847 2.9290801e-07 1.278831e-06 7.6354901e-07 -1.1636559e-06 -0.0065412847 0 17335900 -0.006541286 -0.006541286 2.8873845e-07 1.2625905e-06 7.5381882e-07 -1.150194e-06 -0.006541286 0 17336000 -0.0065412873 -0.0065412873 2.8466434e-07 1.2467102e-06 7.4430446e-07 -1.1370216e-06 -0.0065412873 0 17336100 -0.0065412885 -0.0065412885 2.8068306e-07 1.2311798e-06 7.3499979e-07 -1.1241304e-06 -0.0065412885 0 17336200 -0.0065412898 -0.0065412898 2.7679206e-07 1.2159894e-06 7.2589888e-07 -1.1115121e-06 -0.0065412898 0 17336300 -0.0065412911 -0.0065412911 2.7298887e-07 1.2011294e-06 7.1699599e-07 -1.0991588e-06 -0.0065412911 0 17336400 -0.0065412923 -0.0065412923 2.6927108e-07 1.1865904e-06 7.0828555e-07 -1.0870628e-06 -0.0065412923 0 17336500 -0.0065412936 -0.0065412936 2.6563636e-07 1.1723636e-06 6.997622e-07 -1.0752167e-06 -0.0065412936 0 17336600 -0.0065412948 -0.0065412948 2.6208245e-07 1.1584401e-06 6.9142071e-07 -1.0636135e-06 -0.0065412948 0 17336700 -0.006541296 -0.006541296 2.5860715e-07 1.1448116e-06 6.8325606e-07 -1.0522462e-06 -0.006541296 0 17336703 -0.006541296 -0.006541296 2.5850409e-07 1.1444072e-06 6.830138e-07 -1.0519087e-06 -0.006541296 0 Loop time of 43.608 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654102287818 -0.00654129603677 -0.00654129604893 Force two-norm initial, final = 3.49056e-05 3.48807e-06 Force max component initial, final = 3.31985e-05 7.80461e-07 Final line search alpha, max atom move = 1 7.80461e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.249 | 39.249 | 39.249 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97402 | 0.97402 | 0.97402 | 0.0 | 2.23 Output | 0.060594 | 0.060594 | 0.060594 | 0.0 | 0.14 Modify | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.12 Other | | 3.273 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17336703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17336703 -0.0065393042 -0.0065393042 0.002856206 -0.0018247954 0.0003733389 0.010020074 -0.0065393042 0 17336800 -0.0065393137 -0.0065393137 1.4987535e-06 1.3870266e-06 5.1554374e-06 -2.0462036e-06 -0.0065393137 0 17336900 -0.0065393187 -0.0065393187 1.4518891e-06 6.4377689e-06 3.4599188e-06 -5.5420204e-06 -0.0065393187 0 17337000 -0.0065393235 -0.0065393235 1.4206651e-06 6.274562e-06 3.3600186e-06 -5.3725855e-06 -0.0065393235 0 17337100 -0.0065393282 -0.0065393282 1.3899204e-06 6.1072132e-06 3.2717756e-06 -5.2092277e-06 -0.0065393282 0 17337200 -0.0065393327 -0.0065393327 1.3596726e-06 5.9454992e-06 3.1864559e-06 -5.0529374e-06 -0.0065393327 0 17337300 -0.0065393371 -0.0065393371 1.3299389e-06 5.7892324e-06 3.1039303e-06 -4.903346e-06 -0.0065393371 0 17337400 -0.0065393413 -0.0065393413 1.3007335e-06 5.6382082e-06 3.0240987e-06 -4.7601064e-06 -0.0065393413 0 17337500 -0.0065393454 -0.0065393454 1.2720677e-06 5.49223e-06 2.9468652e-06 -4.6228922e-06 -0.0065393454 0 17337600 -0.0065393493 -0.0065393493 1.2439502e-06 5.3511097e-06 2.8721372e-06 -4.4913963e-06 -0.0065393493 0 17337700 -0.0065393531 -0.0065393531 1.2163875e-06 5.2146663e-06 2.7998256e-06 -4.3653293e-06 -0.0065393531 0 17337800 -0.0065393568 -0.0065393568 1.189384e-06 5.0827265e-06 2.7298446e-06 -4.244419e-06 -0.0065393568 0 17337900 -0.0065393605 -0.0065393605 1.1629423e-06 4.9551237e-06 2.6621118e-06 -4.1284086e-06 -0.0065393605 0 17338000 -0.006539364 -0.006539364 1.1370633e-06 4.8316983e-06 2.5965476e-06 -4.017056e-06 -0.006539364 0 17338100 -0.0065393674 -0.0065393674 1.1117463e-06 4.7122967e-06 2.5330754e-06 -3.9101332e-06 -0.0065393674 0 17338200 -0.0065393707 -0.0065393707 1.0869895e-06 4.5967718e-06 2.4716217e-06 -3.8074248e-06 -0.0065393707 0 17338300 -0.0065393739 -0.0065393739 1.0627899e-06 4.484982e-06 2.4121153e-06 -3.7087276e-06 -0.0065393739 0 17338400 -0.006539377 -0.006539377 1.0391433e-06 4.3767915e-06 2.3544881e-06 -3.6138497e-06 -0.006539377 0 17338500 -0.0065393801 -0.0065393801 1.0160447e-06 4.2720699e-06 2.2986741e-06 -3.5226099e-06 -0.0065393801 0 17338600 -0.0065393831 -0.0065393831 9.9348835e-07 4.1706918e-06 2.2446101e-06 -3.4348368e-06 -0.0065393831 0 17338700 -0.006539386 -0.006539386 9.7146765e-07 4.0725366e-06 2.1922349e-06 -3.3503686e-06 -0.006539386 0 17338800 -0.0065393888 -0.0065393888 9.4997551e-07 3.9774888e-06 2.1414898e-06 -3.269052e-06 -0.0065393888 0 17338900 -0.0065393916 -0.0065393916 9.2900429e-07 3.885437e-06 2.0923182e-06 -3.1907423e-06 -0.0065393916 0 17339000 -0.0065393944 -0.0065393944 9.0854587e-07 3.7962744e-06 2.0446655e-06 -3.1153022e-06 -0.0065393944 0 17339100 -0.006539397 -0.006539397 8.8859178e-07 3.7098981e-06 1.9984792e-06 -3.0426019e-06 -0.006539397 0 17339200 -0.0065393996 -0.0065393996 8.6913323e-07 3.6262093e-06 1.9537087e-06 -2.9725184e-06 -0.0065393996 0 17339300 -0.0065394022 -0.0065394022 8.5016115e-07 3.5451131e-06 1.9103054e-06 -2.904935e-06 -0.0065394022 0 17339400 -0.0065394047 -0.0065394047 8.3166628e-07 3.4665181e-06 1.868222e-06 -2.8397413e-06 -0.0065394047 0 17339500 -0.0065394071 -0.0065394071 8.1363919e-07 3.3903364e-06 1.8274136e-06 -2.7768324e-06 -0.0065394071 0 17339600 -0.0065394096 -0.0065394096 7.9607031e-07 3.3164834e-06 1.7878364e-06 -2.7161089e-06 -0.0065394096 0 17339700 -0.0065394119 -0.0065394119 7.7895001e-07 3.244878e-06 1.7494485e-06 -2.6574764e-06 -0.0065394119 0 17339800 -0.0065394143 -0.0065394143 7.622686e-07 3.1754417e-06 1.7122093e-06 -2.6008452e-06 -0.0065394143 0 17339900 -0.0065394165 -0.0065394165 7.4601636e-07 3.1080995e-06 1.6760799e-06 -2.5461303e-06 -0.0065394165 0 17340000 -0.0065394188 -0.0065394188 7.3018359e-07 3.0427788e-06 1.6410227e-06 -2.4932507e-06 -0.0065394188 0 17340100 -0.006539421 -0.006539421 7.147606e-07 2.9794099e-06 1.6070014e-06 -2.4421295e-06 -0.006539421 0 17340200 -0.0065394232 -0.0065394232 6.9973776e-07 2.9179258e-06 1.5739811e-06 -2.3926937e-06 -0.0065394232 0 17340300 -0.0065394253 -0.0065394253 6.8510551e-07 2.8582619e-06 1.5419282e-06 -2.3448736e-06 -0.0065394253 0 17340400 -0.0065394274 -0.0065394274 6.7085438e-07 2.800356e-06 1.5108103e-06 -2.2986031e-06 -0.0065394274 0 17340500 -0.0065394295 -0.0065394295 6.56975e-07 2.7441481e-06 1.480596e-06 -2.2538191e-06 -0.0065394295 0 17340600 -0.0065394315 -0.0065394315 6.4345808e-07 2.6895808e-06 1.4512552e-06 -2.2104617e-06 -0.0065394315 0 17340700 -0.0065394335 -0.0065394335 6.3029451e-07 2.6365984e-06 1.4227588e-06 -2.1684737e-06 -0.0065394335 0 17340800 -0.0065394355 -0.0065394355 6.1747528e-07 2.5851476e-06 1.3950789e-06 -2.1278006e-06 -0.0065394355 0 17340900 -0.0065394375 -0.0065394375 6.0499151e-07 2.5351767e-06 1.3681883e-06 -2.0883905e-06 -0.0065394375 0 17341000 -0.0065394394 -0.0065394394 5.928345e-07 2.4866363e-06 1.3420611e-06 -2.0501938e-06 -0.0065394394 0 17341100 -0.0065394413 -0.0065394413 5.8099568e-07 2.4394784e-06 1.316672e-06 -2.0131634e-06 -0.0065394413 0 17341200 -0.0065394432 -0.0065394432 5.6946665e-07 2.3936571e-06 1.2919969e-06 -1.9772541e-06 -0.0065394432 0 17341300 -0.006539445 -0.006539445 5.5823917e-07 2.349128e-06 1.2680124e-06 -1.9424229e-06 -0.006539445 0 17341400 -0.0065394469 -0.0065394469 5.4730518e-07 2.3058483e-06 1.2446959e-06 -1.9086287e-06 -0.0065394469 0 17341500 -0.0065394487 -0.0065394487 5.3665676e-07 2.2637769e-06 1.2220256e-06 -1.8758322e-06 -0.0065394487 0 17341600 -0.0065394505 -0.0065394505 5.2628618e-07 2.2228739e-06 1.1999807e-06 -1.843996e-06 -0.0065394505 0 17341700 -0.0065394522 -0.0065394522 5.1618589e-07 2.1831011e-06 1.1785408e-06 -1.8130842e-06 -0.0065394522 0 17341800 -0.006539454 -0.006539454 5.0634848e-07 2.1444215e-06 1.1576865e-06 -1.7830625e-06 -0.006539454 0 17341900 -0.0065394557 -0.0065394557 4.9676673e-07 2.1067996e-06 1.1373988e-06 -1.7538982e-06 -0.0065394557 0 17342000 -0.0065394574 -0.0065394574 4.8743361e-07 2.0702011e-06 1.1176596e-06 -1.7255599e-06 -0.0065394574 0 17342100 -0.0065394591 -0.0065394591 4.7834222e-07 2.0345929e-06 1.0984513e-06 -1.6980175e-06 -0.0065394591 0 17342200 -0.0065394608 -0.0065394608 4.6948586e-07 1.9999429e-06 1.079757e-06 -1.6712424e-06 -0.0065394608 0 17342300 -0.0065394624 -0.0065394624 4.6085797e-07 1.9662205e-06 1.0615604e-06 -1.645207e-06 -0.0065394624 0 17342400 -0.0065394641 -0.0065394641 4.5245219e-07 1.9333959e-06 1.0438457e-06 -1.6198851e-06 -0.0065394641 0 17342500 -0.0065394657 -0.0065394657 4.4426229e-07 1.9014405e-06 1.0265976e-06 -1.5952513e-06 -0.0065394657 0 17342600 -0.0065394673 -0.0065394673 4.3628224e-07 1.8703267e-06 1.0098015e-06 -1.5712814e-06 -0.0065394673 0 17342700 -0.0065394689 -0.0065394689 4.2850613e-07 1.8400276e-06 9.9344309e-07 -1.5479524e-06 -0.0065394689 0 17342800 -0.0065394704 -0.0065394704 4.2092821e-07 1.8105178e-06 9.7750875e-07 -1.5252419e-06 -0.0065394704 0 17342900 -0.006539472 -0.006539472 4.1354291e-07 1.7817721e-06 9.6198519e-07 -1.5031286e-06 -0.006539472 0 17343000 -0.0065394735 -0.0065394735 4.063448e-07 1.7537668e-06 9.4685966e-07 -1.4815921e-06 -0.0065394735 0 17343100 -0.0065394751 -0.0065394751 3.9932859e-07 1.7264786e-06 9.3211981e-07 -1.4606127e-06 -0.0065394751 0 17343200 -0.0065394766 -0.0065394766 3.9248913e-07 1.6998852e-06 9.1775371e-07 -1.4401715e-06 -0.0065394766 0 17343300 -0.0065394781 -0.0065394781 3.8582143e-07 1.6739651e-06 9.0374987e-07 -1.4202506e-06 -0.0065394781 0 17343400 -0.0065394795 -0.0065394795 3.7932065e-07 1.6486973e-06 8.9009714e-07 -1.4008325e-06 -0.0065394795 0 17343500 -0.006539481 -0.006539481 3.7298204e-07 1.6240619e-06 8.767848e-07 -1.3819005e-06 -0.006539481 0 17343600 -0.0065394825 -0.0065394825 3.6680102e-07 1.6000393e-06 8.6380244e-07 -1.3634387e-06 -0.0065394825 0 17343700 -0.0065394839 -0.0065394839 3.6077314e-07 1.5766108e-06 8.5114005e-07 -1.3454315e-06 -0.0065394839 0 17343800 -0.0065394853 -0.0065394853 3.5489405e-07 1.5537584e-06 8.3878792e-07 -1.3278641e-06 -0.0065394853 0 17343900 -0.0065394868 -0.0065394868 3.4915956e-07 1.5314644e-06 8.267367e-07 -1.3107224e-06 -0.0065394868 0 17344000 -0.0065394882 -0.0065394882 3.4356557e-07 1.509712e-06 8.1497734e-07 -1.2939926e-06 -0.0065394882 0 17344100 -0.0065394896 -0.0065394896 3.3810811e-07 1.4884848e-06 8.0350107e-07 -1.2776615e-06 -0.0065394896 0 17344200 -0.006539491 -0.006539491 3.3278335e-07 1.4677671e-06 7.9229946e-07 -1.2617166e-06 -0.006539491 0 17344300 -0.0065394923 -0.0065394923 3.2758751e-07 1.4475436e-06 7.8136432e-07 -1.2461454e-06 -0.0065394923 0 17344400 -0.0065394937 -0.0065394937 3.2251698e-07 1.4277996e-06 7.7068774e-07 -1.2309364e-06 -0.0065394937 0 17344500 -0.006539495 -0.006539495 3.1756824e-07 1.4085208e-06 7.6026212e-07 -1.2160782e-06 -0.006539495 0 17344600 -0.0065394964 -0.0065394964 3.1273783e-07 1.3896935e-06 7.5008001e-07 -1.20156e-06 -0.0065394964 0 17344700 -0.0065394977 -0.0065394977 3.0802247e-07 1.3713043e-06 7.401343e-07 -1.1873711e-06 -0.0065394977 0 17344800 -0.006539499 -0.006539499 3.0341891e-07 1.3533403e-06 7.3041809e-07 -1.1735017e-06 -0.006539499 0 17344900 -0.0065395003 -0.0065395003 2.98924e-07 1.3357891e-06 7.2092467e-07 -1.1599418e-06 -0.0065395003 0 17345000 -0.0065395016 -0.0065395016 2.9453476e-07 1.3186388e-06 7.116476e-07 -1.1466821e-06 -0.0065395016 0 17345100 -0.0065395029 -0.0065395029 2.9024819e-07 1.3018775e-06 7.0258062e-07 -1.1337136e-06 -0.0065395029 0 17345200 -0.0065395042 -0.0065395042 2.8606145e-07 1.2854942e-06 6.9371768e-07 -1.1210275e-06 -0.0065395042 0 17345300 -0.0065395055 -0.0065395055 2.8197174e-07 1.2694778e-06 6.8505294e-07 -1.1086155e-06 -0.0065395055 0 17345400 -0.0065395068 -0.0065395068 2.7797639e-07 1.2538179e-06 6.7658072e-07 -1.0964695e-06 -0.0065395068 0 17345500 -0.006539508 -0.006539508 2.7407278e-07 1.2385043e-06 6.6829553e-07 -1.0845815e-06 -0.006539508 0 17345600 -0.0065395092 -0.0065395092 2.7025838e-07 1.2235272e-06 6.6019213e-07 -1.0729441e-06 -0.0065395092 0 17345700 -0.0065395105 -0.0065395105 2.6653072e-07 1.2088769e-06 6.5226532e-07 -1.06155e-06 -0.0065395105 0 17345800 -0.0065395117 -0.0065395117 2.6288741e-07 1.1945442e-06 6.4451017e-07 -1.0503922e-06 -0.0065395117 0 17345900 -0.0065395129 -0.0065395129 2.5932613e-07 1.1805203e-06 6.3692186e-07 -1.0394637e-06 -0.0065395129 0 17346000 -0.0065395141 -0.0065395141 2.5584464e-07 1.1667964e-06 6.2949574e-07 -1.0287582e-06 -0.0065395141 0 17346100 -0.0065395153 -0.0065395153 2.5244075e-07 1.1533643e-06 6.222273e-07 -1.0182693e-06 -0.0065395153 0 17346200 -0.0065395165 -0.0065395165 2.4911236e-07 1.1402157e-06 6.1511218e-07 -1.0079908e-06 -0.0065395165 0 17346300 -0.0065395177 -0.0065395177 2.4585738e-07 1.1273429e-06 6.0814615e-07 -9.9791692e-07 -0.0065395177 0 17346400 -0.0065395189 -0.0065395189 2.4267386e-07 1.1147383e-06 6.0132513e-07 -9.8804185e-07 -0.0065395189 0 17346500 -0.0065395201 -0.0065395201 2.3955984e-07 1.1023945e-06 5.9464514e-07 -9.783601e-07 -0.0065395201 0 17346600 -0.0065395212 -0.0065395212 2.3651346e-07 1.0903044e-06 5.8810236e-07 -9.6886634e-07 -0.0065395212 0 17346700 -0.0065395224 -0.0065395224 2.3353289e-07 1.078461e-06 5.8169307e-07 -9.5955545e-07 -0.0065395224 0 17346703 -0.0065395224 -0.0065395224 2.3344446e-07 1.0781095e-06 5.8150281e-07 -9.5927889e-07 -0.0065395224 0 Loop time of 43.6464 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653930421059 -0.0065395224096 -0.0065395224211 Force two-norm initial, final = 2.79598e-05 3.39224e-06 Force max component initial, final = 2.65183e-05 7.18715e-07 Final line search alpha, max atom move = 1 7.18715e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.545 | 39.545 | 39.545 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85147 | 0.85147 | 0.85147 | 0.0 | 1.95 Output | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.05 Modify | 0.067851 | 0.067851 | 0.067851 | 0.0 | 0.16 Other | | 3.159 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17346703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17346703 -0.0065381936 -0.0065381936 0.0019267926 -0.0012219414 0.00049865279 0.0065036664 -0.0065381936 0 17346800 -0.0065381985 -0.0065381985 1.1836685e-06 1.0695027e-06 4.0060557e-06 -1.5245528e-06 -0.0065381985 0 17346900 -0.0065382015 -0.0065382015 1.1477942e-06 4.787892e-06 2.4081892e-06 -3.7526986e-06 -0.0065382015 0 17347000 -0.0065382045 -0.0065382045 1.1215231e-06 4.673934e-06 2.3409699e-06 -3.6503346e-06 -0.0065382045 0 17347100 -0.0065382074 -0.0065382074 1.0958409e-06 4.5561742e-06 2.2826345e-06 -3.5512861e-06 -0.0065382074 0 17347200 -0.0065382102 -0.0065382102 1.0707435e-06 4.4422458e-06 2.2261827e-06 -3.456198e-06 -0.0065382102 0 17347300 -0.006538213 -0.006538213 1.0462267e-06 4.3320288e-06 2.1715294e-06 -3.3648782e-06 -0.006538213 0 17347400 -0.0065382156 -0.0065382156 1.0222852e-06 4.225389e-06 2.1186117e-06 -3.2771451e-06 -0.0065382156 0 17347500 -0.0065382182 -0.0065382182 9.9891289e-07 4.1221967e-06 2.0673694e-06 -3.1928274e-06 -0.0065382182 0 17347600 -0.0065382208 -0.0065382208 9.7610292e-07 4.0223278e-06 2.0177442e-06 -3.1117632e-06 -0.0065382208 0 17347700 -0.0065382232 -0.0065382232 9.5384779e-07 3.9256627e-06 1.9696801e-06 -3.0337994e-06 -0.0065382232 0 17347800 -0.0065382256 -0.0065382256 9.3213944e-07 3.8320866e-06 1.9231231e-06 -2.9587914e-06 -0.0065382256 0 17347900 -0.006538228 -0.006538228 9.1096934e-07 3.741489e-06 1.8780211e-06 -2.8866021e-06 -0.006538228 0 17348000 -0.0065382303 -0.0065382303 8.9032856e-07 3.6537638e-06 1.834324e-06 -2.8171021e-06 -0.0065382303 0 17348100 -0.0065382326 -0.0065382326 8.7020783e-07 3.5688088e-06 1.7919833e-06 -2.7501686e-06 -0.0065382326 0 17348200 -0.0065382348 -0.0065382348 8.505976e-07 3.4865259e-06 1.7509525e-06 -2.6856855e-06 -0.0065382348 0 17348300 -0.0065382369 -0.0065382369 8.314881e-07 3.4068206e-06 1.7111865e-06 -2.6235428e-06 -0.0065382369 0 17348400 -0.0065382391 -0.0065382391 8.1286939e-07 3.329602e-06 1.6726422e-06 -2.5636361e-06 -0.0065382391 0 17348500 -0.0065382411 -0.0065382411 7.9473137e-07 3.2547828e-06 1.6352777e-06 -2.5058665e-06 -0.0065382411 0 17348600 -0.0065382432 -0.0065382432 7.7706391e-07 3.182279e-06 1.5990529e-06 -2.4501401e-06 -0.0065382432 0 17348700 -0.0065382452 -0.0065382452 7.5985676e-07 3.1120095e-06 1.5639288e-06 -2.396368e-06 -0.0065382452 0 17348800 -0.0065382472 -0.0065382472 7.4309967e-07 3.0438965e-06 1.5298681e-06 -2.3444656e-06 -0.0065382472 0 17348900 -0.0065382491 -0.0065382491 7.2678241e-07 2.9778651e-06 1.4968347e-06 -2.2943526e-06 -0.0065382491 0 17349000 -0.006538251 -0.006538251 7.1089475e-07 2.9138432e-06 1.4647939e-06 -2.2459528e-06 -0.006538251 0 17349100 -0.0065382529 -0.0065382529 6.9542653e-07 2.8517613e-06 1.4337121e-06 -2.1991938e-06 -0.0065382529 0 17349200 -0.0065382547 -0.0065382547 6.8036768e-07 2.7915526e-06 1.4035571e-06 -2.1540066e-06 -0.0065382547 0 17349300 -0.0065382565 -0.0065382565 6.6570816e-07 2.7331527e-06 1.3742976e-06 -2.1103258e-06 -0.0065382565 0 17349400 -0.0065382583 -0.0065382583 6.5143811e-07 2.6764997e-06 1.3459036e-06 -2.0680889e-06 -0.0065382583 0 17349500 -0.0065382601 -0.0065382601 6.3754772e-07 2.6215338e-06 1.3183461e-06 -2.0272367e-06 -0.0065382601 0 17349600 -0.0065382618 -0.0065382618 6.2402736e-07 2.5681977e-06 1.2915972e-06 -1.9877128e-06 -0.0065382618 0 17349700 -0.0065382635 -0.0065382635 6.1086753e-07 2.516436e-06 1.2656299e-06 -1.9494632e-06 -0.0065382635 0 17349800 -0.0065382652 -0.0065382652 5.9805885e-07 2.4661953e-06 1.2404182e-06 -1.9124369e-06 -0.0065382652 0 17349900 -0.0065382669 -0.0065382669 5.8559212e-07 2.4174242e-06 1.215937e-06 -1.8765849e-06 -0.0065382669 0 17350000 -0.0065382685 -0.0065382685 5.7345833e-07 2.3700734e-06 1.1921623e-06 -1.8418607e-06 -0.0065382685 0 17350100 -0.0065382702 -0.0065382702 5.6164858e-07 2.324095e-06 1.1690705e-06 -1.8082198e-06 -0.0065382702 0 17350200 -0.0065382718 -0.0065382718 5.5015419e-07 2.2794432e-06 1.1466393e-06 -1.77562e-06 -0.0065382718 0 17350300 -0.0065382733 -0.0065382733 5.3896661e-07 2.2360737e-06 1.1248469e-06 -1.7440207e-06 -0.0065382733 0 17350400 -0.0065382749 -0.0065382749 5.2807753e-07 2.1939438e-06 1.1036723e-06 -1.7133835e-06 -0.0065382749 0 17350500 -0.0065382765 -0.0065382765 5.1747877e-07 2.1530123e-06 1.0830954e-06 -1.6836714e-06 -0.0065382765 0 17350600 -0.006538278 -0.006538278 5.0716234e-07 2.1132396e-06 1.0630967e-06 -1.6548492e-06 -0.006538278 0 17350700 -0.0065382795 -0.0065382795 4.9712045e-07 2.0745874e-06 1.0436573e-06 -1.6268834e-06 -0.0065382795 0 17350800 -0.006538281 -0.006538281 4.8734546e-07 2.037019e-06 1.0247591e-06 -1.5997417e-06 -0.006538281 0 17350900 -0.0065382825 -0.0065382825 4.7782994e-07 2.0004987e-06 1.0063845e-06 -1.5733934e-06 -0.0065382825 0 17351000 -0.006538284 -0.006538284 4.6856663e-07 1.9649923e-06 9.8851671e-07 -1.5478091e-06 -0.006538284 0 17351100 -0.0065382854 -0.0065382854 4.5954845e-07 1.9304668e-06 9.7113932e-07 -1.5229608e-06 -0.0065382854 0 17351200 -0.0065382869 -0.0065382869 4.5076849e-07 1.8968902e-06 9.5423662e-07 -1.4988214e-06 -0.0065382869 0 17351300 -0.0065382883 -0.0065382883 4.4222003e-07 1.8642318e-06 9.377934e-07 -1.4753651e-06 -0.0065382883 0 17351400 -0.0065382897 -0.0065382897 4.3389649e-07 1.832462e-06 9.2179496e-07 -1.4525675e-06 -0.0065382897 0 17351500 -0.0065382911 -0.0065382911 4.2579152e-07 1.8015521e-06 9.0622714e-07 -1.4304047e-06 -0.0065382911 0 17351600 -0.0065382925 -0.0065382925 4.1789887e-07 1.7714745e-06 8.9107626e-07 -1.4088542e-06 -0.0065382925 0 17351700 -0.0065382938 -0.0065382938 4.1021251e-07 1.7422027e-06 8.7632911e-07 -1.3878942e-06 -0.0065382938 0 17351800 -0.0065382952 -0.0065382952 4.0272654e-07 1.7137108e-06 8.6197293e-07 -1.3675041e-06 -0.0065382952 0 17351900 -0.0065382965 -0.0065382965 3.9543524e-07 1.685974e-06 8.4799541e-07 -1.3476637e-06 -0.0065382965 0 17352000 -0.0065382979 -0.0065382979 3.8833303e-07 1.6589685e-06 8.3438463e-07 -1.3283541e-06 -0.0065382979 0 17352100 -0.0065382992 -0.0065382992 3.8141449e-07 1.6326712e-06 8.2112913e-07 -1.3095568e-06 -0.0065382992 0 17352200 -0.0065383005 -0.0065383005 3.7467437e-07 1.6070596e-06 8.0821782e-07 -1.2912543e-06 -0.0065383005 0 17352300 -0.0065383018 -0.0065383018 3.6810754e-07 1.5821123e-06 7.9563997e-07 -1.2734297e-06 -0.0065383018 0 17352400 -0.0065383031 -0.0065383031 3.6170903e-07 1.5578085e-06 7.8338522e-07 -1.2560666e-06 -0.0065383031 0 17352500 -0.0065383044 -0.0065383044 3.5547401e-07 1.5341281e-06 7.714436e-07 -1.2391497e-06 -0.0065383044 0 17352600 -0.0065383057 -0.0065383057 3.4939776e-07 1.5110518e-06 7.5980541e-07 -1.2226639e-06 -0.0065383057 0 17352700 -0.0065383069 -0.0065383069 3.4347575e-07 1.4885607e-06 7.4846134e-07 -1.2065948e-06 -0.0065383069 0 17352800 -0.0065383082 -0.0065383082 3.3770354e-07 1.4666368e-06 7.3740237e-07 -1.1909286e-06 -0.0065383082 0 17352900 -0.0065383094 -0.0065383094 3.3207682e-07 1.4452627e-06 7.2661978e-07 -1.175652e-06 -0.0065383094 0 17353000 -0.0065383107 -0.0065383107 3.2659143e-07 1.4244215e-06 7.1610515e-07 -1.1607523e-06 -0.0065383107 0 17353100 -0.0065383119 -0.0065383119 3.212433e-07 1.4040968e-06 7.0585035e-07 -1.1462173e-06 -0.0065383119 0 17353200 -0.0065383131 -0.0065383131 3.160285e-07 1.384273e-06 6.9584749e-07 -1.132035e-06 -0.0065383131 0 17353300 -0.0065383143 -0.0065383143 3.1094322e-07 1.3649349e-06 6.8608899e-07 -1.1181942e-06 -0.0065383143 0 17353400 -0.0065383155 -0.0065383155 3.0598373e-07 1.3460676e-06 6.7656749e-07 -1.1046839e-06 -0.0065383155 0 17353500 -0.0065383167 -0.0065383167 3.0114645e-07 1.3276571e-06 6.6727589e-07 -1.0914936e-06 -0.0065383167 0 17353600 -0.0065383179 -0.0065383179 2.9642789e-07 1.3096895e-06 6.5820732e-07 -1.0786132e-06 -0.0065383179 0 17353700 -0.006538319 -0.006538319 2.9182465e-07 1.2921517e-06 6.4935512e-07 -1.0660329e-06 -0.006538319 0 17353800 -0.0065383202 -0.0065383202 2.8733345e-07 1.2750308e-06 6.4071289e-07 -1.0537433e-06 -0.0065383202 0 17353900 -0.0065383214 -0.0065383214 2.829511e-07 1.2583144e-06 6.3227442e-07 -1.0417355e-06 -0.0065383214 0 17354000 -0.0065383225 -0.0065383225 2.786745e-07 1.2419904e-06 6.240337e-07 -1.0300006e-06 -0.0065383225 0 17354100 -0.0065383236 -0.0065383236 2.7450065e-07 1.2260474e-06 6.1598491e-07 -1.0185304e-06 -0.0065383236 0 17354200 -0.0065383248 -0.0065383248 2.7042665e-07 1.2104742e-06 6.0812245e-07 -1.0073167e-06 -0.0065383248 0 17354300 -0.0065383259 -0.0065383259 2.6644965e-07 1.1952597e-06 6.0044086e-07 -9.9635163e-07 -0.0065383259 0 17354400 -0.006538327 -0.006538327 2.6256694e-07 1.1803937e-06 5.9293493e-07 -9.8562781e-07 -0.006538327 0 17354500 -0.0065383281 -0.0065383281 2.5877584e-07 1.1658659e-06 5.8559952e-07 -9.7513793e-07 -0.0065383281 0 17354600 -0.0065383292 -0.0065383292 2.5507379e-07 1.1516666e-06 5.7842975e-07 -9.6487501e-07 -0.0065383292 0 17354700 -0.0065383303 -0.0065383303 2.5145826e-07 1.1377863e-06 5.7142083e-07 -9.5483231e-07 -0.0065383303 0 17354800 -0.0065383314 -0.0065383314 2.4792685e-07 1.1242157e-06 5.6456817e-07 -9.4500331e-07 -0.0065383314 0 17354900 -0.0065383325 -0.0065383325 2.444772e-07 1.110946e-06 5.5786732e-07 -9.3538174e-07 -0.0065383325 0 17355000 -0.0065383336 -0.0065383336 2.4110702e-07 1.0979687e-06 5.5131392e-07 -9.2596153e-07 -0.0065383336 0 17355100 -0.0065383347 -0.0065383347 2.3781411e-07 1.0852753e-06 5.4490385e-07 -9.1673684e-07 -0.0065383347 0 17355200 -0.0065383357 -0.0065383357 2.3459631e-07 1.0728579e-06 5.3863303e-07 -9.0770203e-07 -0.0065383357 0 17355300 -0.0065383368 -0.0065383368 2.3145155e-07 1.0607087e-06 5.3249757e-07 -8.9885162e-07 -0.0065383368 0 17355400 -0.0065383378 -0.0065383378 2.2837781e-07 1.0488201e-06 5.2649366e-07 -8.9018036e-07 -0.0065383378 0 17355500 -0.0065383389 -0.0065383389 2.2537312e-07 1.0371849e-06 5.2061763e-07 -8.8168316e-07 -0.0065383389 0 17355600 -0.0065383399 -0.0065383399 2.2243559e-07 1.0257959e-06 5.1486595e-07 -8.733551e-07 -0.0065383399 0 17355700 -0.006538341 -0.006538341 2.1956336e-07 1.0146464e-06 5.0923516e-07 -8.6519144e-07 -0.006538341 0 17355800 -0.006538342 -0.006538342 2.1675467e-07 1.0037296e-06 5.0372194e-07 -8.5718756e-07 -0.006538342 0 17355900 -0.006538343 -0.006538343 2.1400776e-07 9.930393e-07 4.9832305e-07 -8.4933907e-07 -0.006538343 0 17356000 -0.006538344 -0.006538344 2.1132095e-07 9.8256914e-07 4.9303536e-07 -8.4164164e-07 -0.006538344 0 17356100 -0.006538345 -0.006538345 2.0869263e-07 9.7231317e-07 4.8785587e-07 -8.3409114e-07 -0.006538345 0 17356200 -0.006538346 -0.006538346 2.061212e-07 9.6226553e-07 4.8278162e-07 -8.2668356e-07 -0.006538346 0 17356300 -0.006538347 -0.006538347 2.0360512e-07 9.524206e-07 4.7780978e-07 -8.19415e-07 -0.006538347 0 17356400 -0.006538348 -0.006538348 2.0114291e-07 9.427729e-07 4.7293759e-07 -8.1228175e-07 -0.006538348 0 17356500 -0.006538349 -0.006538349 1.9873312e-07 9.3331713e-07 4.6816238e-07 -8.0528015e-07 -0.006538349 0 17356600 -0.00653835 -0.00653835 1.9637436e-07 9.2404816e-07 4.6348157e-07 -7.9840666e-07 -0.00653835 0 17356700 -0.006538351 -0.006538351 1.9406524e-07 9.1496102e-07 4.5889265e-07 -7.9165793e-07 -0.006538351 0 17356703 -0.006538351 -0.006538351 1.9399672e-07 9.1469116e-07 4.5875638e-07 -7.9145737e-07 -0.006538351 0 Loop time of 43.6478 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653819355682 -0.00653835100936 -0.00653835101912 Force two-norm initial, final = 1.847e-05 3.12314e-06 Force max component initial, final = 1.72159e-05 6.13917e-07 Final line search alpha, max atom move = 1 6.13917e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.462 | 39.462 | 39.462 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.084 | 1.084 | 1.084 | 0.0 | 2.48 Output | 0.040239 | 0.040239 | 0.040239 | 0.0 | 0.09 Modify | 0.027027 | 0.027027 | 0.027027 | 0.0 | 0.06 Other | | 3.035 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17356703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17356703 -0.0065374211 -0.0065374211 0.0013648445 -0.00059177594 0.00058999524 0.0040963143 -0.0065374211 0 17356800 -0.0065374235 -0.0065374235 7.7172836e-07 5.0718253e-07 2.6503485e-06 -8.42346e-07 -0.0065374235 0 17356900 -0.0065374253 -0.0065374253 7.4906403e-07 2.9850018e-06 1.4476028e-06 -2.1854125e-06 -0.0065374253 0 17357000 -0.0065374269 -0.0065374269 7.3203835e-07 2.9225062e-06 1.4100915e-06 -2.1364826e-06 -0.0065374269 0 17357100 -0.0065374286 -0.0065374286 7.1546263e-07 2.85676e-06 1.3784428e-06 -2.0888148e-06 -0.0065374286 0 17357200 -0.0065374302 -0.0065374302 6.9932683e-07 2.793034e-06 1.3477737e-06 -2.0428272e-06 -0.0065374302 0 17357300 -0.0065374318 -0.0065374318 6.8362074e-07 2.7312719e-06 1.3180377e-06 -1.9984473e-06 -0.0065374318 0 17357400 -0.0065374334 -0.0065374334 6.6833415e-07 2.6714058e-06 1.2892031e-06 -1.9556065e-06 -0.0065374334 0 17357500 -0.0065374349 -0.0065374349 6.5345696e-07 2.6133704e-06 1.2612397e-06 -1.9142392e-06 -0.0065374349 0 17357600 -0.0065374364 -0.0065374364 6.3897917e-07 2.5571028e-06 1.2341182e-06 -1.8742834e-06 -0.0065374364 0 17357700 -0.0065374379 -0.0065374379 6.2489084e-07 2.5025423e-06 1.2078103e-06 -1.8356801e-06 -0.0065374379 0 17357800 -0.0065374394 -0.0065374394 6.1118218e-07 2.4496306e-06 1.1822888e-06 -1.7983729e-06 -0.0065374394 0 17357900 -0.0065374408 -0.0065374408 5.9784352e-07 2.3983114e-06 1.1575274e-06 -1.7623083e-06 -0.0065374408 0 17358000 -0.0065374423 -0.0065374423 5.8486532e-07 2.3485306e-06 1.1335008e-06 -1.7274355e-06 -0.0065374423 0 17358100 -0.0065374437 -0.0065374437 5.722382e-07 2.3002359e-06 1.1101845e-06 -1.6937058e-06 -0.0065374437 0 17358200 -0.0065374451 -0.0065374451 5.5995292e-07 2.253377e-06 1.0875549e-06 -1.6610732e-06 -0.0065374451 0 17358300 -0.0065374465 -0.0065374465 5.4800043e-07 2.2079055e-06 1.0655893e-06 -1.6294935e-06 -0.0065374465 0 17358400 -0.0065374478 -0.0065374478 5.3637182e-07 2.1637746e-06 1.0442656e-06 -1.5989247e-06 -0.0065374478 0 17358500 -0.0065374492 -0.0065374492 5.2505835e-07 2.1209392e-06 1.0235627e-06 -1.5693269e-06 -0.0065374492 0 17358600 -0.0065374505 -0.0065374505 5.140515e-07 2.0793561e-06 1.0034601e-06 -1.5406617e-06 -0.0065374505 0 17358700 -0.0065374518 -0.0065374518 5.0334287e-07 2.0389833e-06 9.839381e-07 -1.5128928e-06 -0.0065374518 0 17358800 -0.0065374531 -0.0065374531 4.9292426e-07 1.9997805e-06 9.6497757e-07 -1.4859853e-06 -0.0065374531 0 17358900 -0.0065374544 -0.0065374544 4.8278766e-07 1.9617088e-06 9.4656016e-07 -1.459906e-06 -0.0065374544 0 17359000 -0.0065374557 -0.0065374557 4.7292524e-07 1.9247308e-06 9.2866813e-07 -1.4346232e-06 -0.0065374557 0 17359100 -0.0065374569 -0.0065374569 4.6332935e-07 1.8888102e-06 9.1128434e-07 -1.4101065e-06 -0.0065374569 0 17359200 -0.0065374582 -0.0065374582 4.5399251e-07 1.8539123e-06 8.9439226e-07 -1.386327e-06 -0.0065374582 0 17359300 -0.0065374594 -0.0065374594 4.4490743e-07 1.8200033e-06 8.7797592e-07 -1.3632569e-06 -0.0065374594 0 17359400 -0.0065374606 -0.0065374606 4.36067e-07 1.7870508e-06 8.6201992e-07 -1.3408697e-06 -0.0065374606 0 17359500 -0.0065374618 -0.0065374618 4.2746429e-07 1.7550236e-06 8.4650939e-07 -1.3191401e-06 -0.0065374618 0 17359600 -0.006537463 -0.006537463 4.1909253e-07 1.7238915e-06 8.3142997e-07 -1.2980438e-06 -0.006537463 0 17359700 -0.0065374642 -0.0065374642 4.1094512e-07 1.6936253e-06 8.1676778e-07 -1.2775577e-06 -0.0065374642 0 17359800 -0.0065374654 -0.0065374654 4.0301568e-07 1.664197e-06 8.0250945e-07 -1.2576594e-06 -0.0065374654 0 17359900 -0.0065374666 -0.0065374666 3.9529795e-07 1.6355794e-06 7.8864206e-07 -1.2383276e-06 -0.0065374666 0 17360000 -0.0065374677 -0.0065374677 3.8778583e-07 1.6077465e-06 7.7515311e-07 -1.2195421e-06 -0.0065374677 0 17360100 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-0.0065374788 3.2275008e-07 1.3674292e-06 6.5862036e-07 -1.0577993e-06 -0.0065374788 0 17361100 -0.0065374799 -0.0065374799 3.171433e-07 1.3467398e-06 6.4858292e-07 -1.0438928e-06 -0.0065374799 0 17361200 -0.0065374809 -0.0065374809 3.1168109e-07 1.3265837e-06 6.3880359e-07 -1.030344e-06 -0.0065374809 0 17361300 -0.006537482 -0.006537482 3.0635925e-07 1.3069443e-06 6.2927439e-07 -1.0171409e-06 -0.006537482 0 17361400 -0.006537483 -0.006537483 3.0117372e-07 1.2878056e-06 6.1998763e-07 -1.0042721e-06 -0.006537483 0 17361500 -0.006537484 -0.006537484 2.9612054e-07 1.2691522e-06 6.1093588e-07 -9.9172647e-07 -0.006537484 0 17361600 -0.0065374851 -0.0065374851 2.9119588e-07 1.2509692e-06 6.0211195e-07 -9.7949349e-07 -0.0065374851 0 17361700 -0.0065374861 -0.0065374861 2.8639601e-07 1.233242e-06 5.9350891e-07 -9.6756291e-07 -0.0065374861 0 17361800 -0.0065374871 -0.0065374871 2.8171732e-07 1.2159569e-06 5.8512002e-07 -9.5592493e-07 -0.0065374871 0 17361900 -0.0065374881 -0.0065374881 2.7715631e-07 1.1991002e-06 5.7693879e-07 -9.4457006e-07 -0.0065374881 0 17362000 -0.0065374891 -0.0065374891 2.7270958e-07 1.182659e-06 5.6895898e-07 -9.3348926e-07 -0.0065374891 0 17362100 -0.0065374901 -0.0065374901 2.6837383e-07 1.1666207e-06 5.6117449e-07 -9.2267374e-07 -0.0065374901 0 17362200 -0.0065374911 -0.0065374911 2.6414586e-07 1.1509732e-06 5.5357946e-07 -9.1211506e-07 -0.0065374911 0 17362300 -0.0065374921 -0.0065374921 2.6002256e-07 1.1357046e-06 5.4616822e-07 -9.0180513e-07 -0.0065374921 0 17362400 -0.0065374931 -0.0065374931 2.5600093e-07 1.1208036e-06 5.389353e-07 -8.9173613e-07 -0.0065374931 0 17362500 -0.0065374941 -0.0065374941 2.5207804e-07 1.1062592e-06 5.3187538e-07 -8.8190051e-07 -0.0065374941 0 17362600 -0.006537495 -0.006537495 2.4825105e-07 1.0920609e-06 5.2498332e-07 -8.7229102e-07 -0.006537495 0 17362700 -0.006537496 -0.006537496 2.4451724e-07 1.0781982e-06 5.1825418e-07 -8.6290066e-07 -0.006537496 0 17362800 -0.0065374969 -0.0065374969 2.4087392e-07 1.0646613e-06 5.1168315e-07 -8.5372271e-07 -0.0065374969 0 17362900 -0.0065374979 -0.0065374979 2.3731852e-07 1.0514406e-06 5.052656e-07 -8.4475065e-07 -0.0065374979 0 17363000 -0.0065374988 -0.0065374988 2.3384853e-07 1.0385268e-06 4.9899702e-07 -8.3597821e-07 -0.0065374988 0 17363100 -0.0065374998 -0.0065374998 2.3046152e-07 1.0259109e-06 4.9287307e-07 -8.2739935e-07 -0.0065374998 0 17363200 -0.0065375007 -0.0065375007 2.2715513e-07 1.0135841e-06 4.8688955e-07 -8.1900825e-07 -0.0065375007 0 17363300 -0.0065375016 -0.0065375016 2.2392708e-07 1.0015382e-06 4.8104238e-07 -8.1079929e-07 -0.0065375016 0 17363400 -0.0065375026 -0.0065375026 2.2077515e-07 9.8976483e-07 4.7532764e-07 -8.0276702e-07 -0.0065375026 0 17363500 -0.0065375035 -0.0065375035 2.1769719e-07 9.7825629e-07 4.697415e-07 -7.9490623e-07 -0.0065375035 0 17363600 -0.0065375044 -0.0065375044 2.1469112e-07 9.6700491e-07 4.6428029e-07 -7.8721185e-07 -0.0065375044 0 17363700 -0.0065375053 -0.0065375053 2.1175491e-07 9.560033e-07 4.5894043e-07 -7.7967899e-07 -0.0065375053 0 17363800 -0.0065375062 -0.0065375062 2.0888661e-07 9.4524433e-07 4.5371846e-07 -7.7230297e-07 -0.0065375062 0 17363900 -0.0065375071 -0.0065375071 2.0608433e-07 9.3472111e-07 4.4861107e-07 -7.6507921e-07 -0.0065375071 0 17364000 -0.006537508 -0.006537508 2.0334619e-07 9.2442693e-07 4.4361498e-07 -7.5800333e-07 -0.006537508 0 17364100 -0.0065375089 -0.0065375089 2.0067045e-07 9.1435536e-07 4.3872707e-07 -7.5107108e-07 -0.0065375089 0 17364200 -0.0065375098 -0.0065375098 1.9805534e-07 9.0450009e-07 4.3394431e-07 -7.4427837e-07 -0.0065375098 0 17364300 -0.0065375107 -0.0065375107 1.9549919e-07 8.9485506e-07 4.2926375e-07 -7.3762123e-07 -0.0065375107 0 17364400 -0.0065375116 -0.0065375116 1.9300038e-07 8.8541443e-07 4.2468255e-07 -7.3109583e-07 -0.0065375116 0 17364500 -0.0065375124 -0.0065375124 1.9055732e-07 8.7617248e-07 4.2019795e-07 -7.2469847e-07 -0.0065375124 0 17364600 -0.0065375133 -0.0065375133 1.8816848e-07 8.6712373e-07 4.1580729e-07 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-0.006537521 0 17365600 -0.0065375218 -0.0065375218 1.6695604e-07 7.861669e-07 3.7653584e-07 -6.6183462e-07 -0.0065375218 0 17365700 -0.0065375226 -0.0065375226 1.6507465e-07 7.7892544e-07 3.7302424e-07 -6.5672572e-07 -0.0065375226 0 17365800 -0.0065375234 -0.0065375234 1.6323231e-07 7.7182309e-07 3.6958032e-07 -6.5170648e-07 -0.0065375234 0 17365900 -0.0065375242 -0.0065375242 1.6142797e-07 7.6485617e-07 3.6620231e-07 -6.4677457e-07 -0.0065375242 0 17366000 -0.0065375251 -0.0065375251 1.5966065e-07 7.5802116e-07 3.6288849e-07 -6.419277e-07 -0.0065375251 0 17366100 -0.0065375259 -0.0065375259 1.5792936e-07 7.5131461e-07 3.5963717e-07 -6.3716371e-07 -0.0065375259 0 17366200 -0.0065375267 -0.0065375267 1.5623315e-07 7.4473318e-07 3.5644674e-07 -6.3248047e-07 -0.0065375267 0 17366300 -0.0065375275 -0.0065375275 1.5457113e-07 7.3827366e-07 3.5331565e-07 -6.2787592e-07 -0.0065375275 0 17366400 -0.0065375283 -0.0065375283 1.5294238e-07 7.3193289e-07 3.5024234e-07 -6.2334809e-07 -0.0065375283 0 17366500 -0.0065375291 -0.0065375291 1.5134606e-07 7.2570785e-07 3.4722536e-07 -6.1889502e-07 -0.0065375291 0 17366600 -0.0065375299 -0.0065375299 1.4978134e-07 7.1959559e-07 3.4426328e-07 -6.1451486e-07 -0.0065375299 0 17366700 -0.0065375307 -0.0065375307 1.4824737e-07 7.1359324e-07 3.4135468e-07 -6.102058e-07 -0.0065375307 0 17366703 -0.0065375307 -0.0065375307 1.4820182e-07 7.1341483e-07 3.4126824e-07 -6.1007761e-07 -0.0065375307 0 Loop time of 43.5779 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653742113783 -0.00653753068504 -0.00653753069292 Force two-norm initial, final = 1.18432e-05 2.80769e-06 Force max component initial, final = 1.0845e-05 5.36181e-07 Final line search alpha, max atom move = 1 5.36181e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.573 | 39.573 | 39.573 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88457 | 0.88457 | 0.88457 | 0.0 | 2.03 Output | 0.019679 | 0.019679 | 0.019679 | 0.0 | 0.05 Modify | 0.092412 | 0.092412 | 0.092412 | 0.0 | 0.21 Other | | 3.008 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17366703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17366703 -0.0065374453 -0.0065374453 0.00012779438 -9.6497757e-05 3.0318955e-05 0.00044956194 -0.0065374453 0 17366800 -0.0065374461 -0.0065374461 2.3018115e-07 7.0477517e-07 5.9017455e-07 -6.0440626e-07 -0.0065374461 0 17366900 -0.0065374469 -0.0065374469 2.2582325e-07 9.7276571e-07 4.661059e-07 -7.6140188e-07 -0.0065374469 0 17367000 -0.0065374478 -0.0065374478 2.2211162e-07 9.6002611e-07 4.591506e-07 -7.5284183e-07 -0.0065374478 0 17367100 -0.0065374486 -0.0065374486 2.1849785e-07 9.4705e-07 4.5287961e-07 -7.4443606e-07 -0.0065374486 0 17367200 -0.0065374494 -0.0065374494 2.1497902e-07 9.3440444e-07 4.4677046e-07 -7.3623784e-07 -0.0065374494 0 17367300 -0.0065374502 -0.0065374502 2.1155227e-07 9.2208055e-07 4.4081662e-07 -7.2824036e-07 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-0.0065375119 8.318679e-08 4.3601187e-07 2.0640343e-07 -3.9285493e-07 -0.0065375119 0 17376600 -0.0065375124 -0.0065375124 8.2675255e-08 4.3381758e-07 2.0535153e-07 -3.9114335e-07 -0.0065375124 0 17376700 -0.006537513 -0.006537513 8.2171039e-08 4.3164997e-07 2.0431255e-07 -3.8944941e-07 -0.006537513 0 17376703 -0.006537513 -0.006537513 8.2156023e-08 4.3158535e-07 2.0428158e-07 -3.8939886e-07 -0.006537513 0 Loop time of 43.7446 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653744530806 -0.00653751301747 -0.0065375130231 Force two-norm initial, final = 3.12924e-06 2.37196e-06 Force max component initial, final = 1.19035e-06 4.37047e-07 Final line search alpha, max atom move = 1 4.37047e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0024 | 1.0024 | 1.0024 | 0.0 | 2.29 Output | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.10 Modify | 0.072002 | 0.072002 | 0.072002 | 0.0 | 0.16 Other | | 3.016 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17376703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17376703 -0.0065380066 -0.0065380066 -0.00072529237 0.00043132621 -0.00018185637 -0.0024253469 -0.0065380066 0 17376800 -0.0065380074 -0.0065380074 -3.552691e-07 5.1206749e-07 -9.8016213e-07 -5.9771267e-07 -0.0065380074 0 17376900 -0.006538008 -0.006538008 -3.4055141e-07 -8.5444619e-07 -4.3897907e-07 2.7177102e-07 -0.006538008 0 17377000 -0.0065380086 -0.0065380086 -3.2902837e-07 -8.2480712e-07 -4.201421e-07 2.578641e-07 -0.0065380086 0 17377100 -0.0065380092 -0.0065380092 -3.1789428e-07 -7.933807e-07 -4.0430865e-07 2.4400651e-07 -0.0065380092 0 17377200 -0.0065380098 -0.0065380098 -3.0713484e-07 -7.6294143e-07 -3.8898623e-07 2.3052313e-07 -0.0065380098 0 17377300 -0.0065380104 -0.0065380104 -2.9673617e-07 -7.3346437e-07 -3.741509e-07 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-0.0065380497 4.9134798e-09 1.314555e-07 6.1072309e-08 -1.7778737e-07 -0.0065380497 0 17386400 -0.0065380501 -0.0065380501 5.5637133e-09 1.3314642e-07 6.193462e-08 -1.783899e-07 -0.0065380501 0 17386500 -0.0065380505 -0.0065380505 6.1959238e-09 1.3478351e-07 6.2769918e-08 -1.7896566e-07 -0.0065380505 0 17386600 -0.0065380509 -0.0065380509 6.8106191e-09 1.3636832e-07 6.3578979e-08 -1.7951545e-07 -0.0065380509 0 17386700 -0.0065380512 -0.0065380512 7.4083056e-09 1.3790239e-07 6.436255e-08 -1.8004002e-07 -0.0065380512 0 17386703 -0.0065380512 -0.0065380512 7.4259806e-09 1.3794764e-07 6.4385676e-08 -1.8005538e-07 -0.0065380512 0 Loop time of 43.7278 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653800655162 -0.00653805123924 -0.00653805124294 Force two-norm initial, final = 7.00074e-06 1.92338e-06 Force max component initial, final = 6.42195e-06 3.51994e-07 Final line search alpha, max atom move = 1 3.51994e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.731 | 39.731 | 39.731 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99841 | 0.99841 | 0.99841 | 0.0 | 2.28 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.05 Modify | 0.051647 | 0.051647 | 0.051647 | 0.0 | 0.12 Other | | 2.926 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17386703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17386703 -0.0065393437 -0.0065393437 -0.0019035356 0.00065396299 -0.00051841056 -0.0058461594 -0.0065393437 0 17386800 -0.0065393462 -0.0065393462 -1.0090298e-06 2.6957965e-07 -2.2060261e-06 -1.0906429e-06 -0.0065393462 0 17386900 -0.0065393472 -0.0065393472 -9.7300772e-07 -2.5257488e-06 -1.3625112e-06 9.6923688e-07 -0.0065393472 0 17387000 -0.0065393483 -0.0065393483 -9.444388e-07 -2.4613022e-06 -1.3201993e-06 9.4818515e-07 -0.0065393483 0 17387100 -0.0065393492 -0.0065393492 -9.1684444e-07 -2.3934236e-06 -1.2836443e-06 9.2653458e-07 -0.0065393492 0 17387200 -0.0065393502 -0.0065393502 -8.9018596e-07 -2.3274985e-06 -1.2481798e-06 9.0512038e-07 -0.0065393502 0 17387300 -0.0065393511 -0.0065393511 -8.6442654e-07 -2.2634814e-06 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-0.0065393853 0 17396300 -0.0065393856 -0.0065393856 -9.243057e-08 -1.9907345e-07 -1.0993569e-07 3.1717426e-08 -0.0065393856 0 17396400 -0.0065393858 -0.0065393858 -9.043313e-08 -1.9345844e-07 -1.0693378e-07 2.9092832e-08 -0.0065393858 0 17396500 -0.006539386 -0.006539386 -8.8481649e-08 -1.8797407e-07 -1.0400138e-07 2.6530507e-08 -0.006539386 0 17396600 -0.0065393863 -0.0065393863 -8.6574907e-08 -1.8261687e-07 -1.0113668e-07 2.4028829e-08 -0.0065393863 0 17396700 -0.0065393865 -0.0065393865 -8.4711703e-08 -1.773835e-07 -9.8337907e-08 2.1586293e-08 -0.0065393865 0 17396703 -0.0065393865 -0.0065393865 -8.4656466e-08 -1.7722837e-07 -9.8254941e-08 2.1513914e-08 -0.0065393865 0 Loop time of 43.6871 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653934371417 -0.00653938648691 -0.00653938648922 Force two-norm initial, final = 1.59915e-05 1.51909e-06 Force max component initial, final = 1.5479e-05 2.76414e-07 Final line search alpha, max atom move = 1 2.76414e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.417 | 39.417 | 39.417 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0097 | 1.0097 | 1.0097 | 0.0 | 2.31 Output | 0.023808 | 0.023808 | 0.023808 | 0.0 | 0.05 Modify | 0.084097 | 0.084097 | 0.084097 | 0.0 | 0.19 Other | | 3.153 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17396703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17396703 -0.0065407457 -0.0065407457 -0.0019916604 0.0018088526 -0.00020720528 -0.0075766285 -0.0065407457 0 17396800 -0.0065407503 -0.0065407503 -1.5602095e-06 1.0181434e-06 -3.9374844e-06 -1.7612876e-06 -0.0065407503 0 17396900 -0.0065407522 -0.0065407522 -1.5077042e-06 -3.5977204e-06 -2.1357578e-06 1.2103656e-06 -0.0065407522 0 17397000 -0.0065407541 -0.0065407541 -1.4645293e-06 -3.5159249e-06 -2.073095e-06 1.1954321e-06 -0.0065407541 0 17397100 -0.0065407558 -0.0065407558 -1.4228599e-06 -3.4271503e-06 -2.0202944e-06 1.1788649e-06 -0.0065407558 0 17397200 -0.0065407575 -0.0065407575 -1.3826345e-06 -3.3408131e-06 -1.969015e-06 1.1619247e-06 -0.0065407575 0 17397300 -0.0065407591 -0.0065407591 -1.3437936e-06 -3.2568668e-06 -1.9191868e-06 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-0.0065408045 -0.0065408045 -1.8051556e-07 -4.4964425e-07 -2.6637925e-07 1.7447683e-07 -0.0065408045 0 17406400 -0.0065408047 -0.0065408047 -1.7738762e-07 -4.4136275e-07 -2.6151813e-07 1.7071802e-07 -0.0065408047 0 17406500 -0.0065408049 -0.0065408049 -1.7432841e-07 -4.3326156e-07 -2.5676256e-07 1.670389e-07 -0.0065408049 0 17406600 -0.0065408051 -0.0065408051 -1.7133609e-07 -4.2533603e-07 -2.5210982e-07 1.6343759e-07 -0.0065408051 0 17406700 -0.0065408053 -0.0065408053 -1.6840891e-07 -4.1758171e-07 -2.4755729e-07 1.5991229e-07 -0.0065408053 0 17406703 -0.0065408053 -0.0065408053 -1.6832208e-07 -4.1735168e-07 -2.4742225e-07 1.5980769e-07 -0.0065408053 0 Loop time of 43.6311 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654074573731 -0.0065408052873 -0.00654080528913 Force two-norm initial, final = 2.11274e-05 1.35137e-06 Force max component initial, final = 2.00579e-05 2.29455e-07 Final line search alpha, max atom move = 1 2.29455e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0271 | 1.0271 | 1.0271 | 0.0 | 2.35 Output | 0.040169 | 0.040169 | 0.040169 | 0.0 | 0.09 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.35 Other | | 3.109 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17406703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17406703 -0.0065428885 -0.0065428885 -0.0030431809 0.0017034586 -0.00078928362 -0.010043718 -0.0065428885 0 17406800 -0.0065428964 -0.0065428964 -2.1748962e-06 1.3821691e-06 -5.2538998e-06 -2.6529578e-06 -0.0065428964 0 17406900 -0.0065428999 -0.0065428999 -2.1033886e-06 -4.4462104e-06 -3.0276763e-06 1.1637208e-06 -0.0065428999 0 17407000 -0.0065429032 -0.0065429032 -2.0438317e-06 -4.3522536e-06 -2.9448033e-06 1.1655618e-06 -0.0065429032 0 17407100 -0.0065429063 -0.0065429063 -1.9863947e-06 -4.249131e-06 -2.8743e-06 1.164247e-06 -0.0065429063 0 17407200 -0.0065429093 -0.0065429093 -1.9309871e-06 -4.1487166e-06 -2.8057456e-06 1.1615011e-06 -0.0065429093 0 17407300 -0.0065429122 -0.0065429122 -1.877523e-06 -4.0509655e-06 -2.7390531e-06 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-0.0065429894 -0.0065429894 -2.8235282e-07 -6.7423076e-07 -4.558386e-07 2.830109e-07 -0.0065429894 0 17416400 -0.0065429897 -0.0065429897 -2.7796367e-07 -6.6365794e-07 -4.4872087e-07 2.784878e-07 -0.0065429897 0 17416500 -0.0065429899 -0.0065429899 -2.7366802e-07 -6.5330608e-07 -4.4175161e-07 2.7405364e-07 -0.0065429899 0 17416600 -0.0065429902 -0.0065429902 -2.6946341e-07 -6.4316967e-07 -4.3492713e-07 2.6970656e-07 -0.0065429902 0 17416700 -0.0065429904 -0.0065429904 -2.653475e-07 -6.3324337e-07 -4.2824383e-07 2.6544469e-07 -0.0065429904 0 17416703 -0.0065429904 -0.0065429904 -2.6522537e-07 -6.3294877e-07 -4.2804548e-07 2.6531813e-07 -0.0065429904 0 Loop time of 43.6146 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654288852981 -0.00654299039543 -0.0065429903978 Force two-norm initial, final = 2.77245e-05 1.54078e-06 Force max component initial, final = 2.65847e-05 3.06021e-07 Final line search alpha, max atom move = 1 3.06021e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.595 | 39.595 | 39.595 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93892 | 0.93892 | 0.93892 | 0.0 | 2.15 Output | 0.023735 | 0.023735 | 0.023735 | 0.0 | 0.05 Modify | 0.047508 | 0.047508 | 0.047508 | 0.0 | 0.11 Other | | 3.01 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17416703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17416703 -0.0065456207 -0.0065456207 -0.0038186429 0.0017495836 -0.0011116256 -0.012093887 -0.0065456207 0 17416800 -0.0065456323 -0.0065456323 -2.703564e-06 2.1313122e-06 -6.4312546e-06 -3.8107496e-06 -0.0065456323 0 17416900 -0.0065456377 -0.0065456377 -2.6163672e-06 -4.7556253e-06 -3.9071576e-06 8.1368133e-07 -0.0065456377 0 17417000 -0.0065456428 -0.0065456428 -2.5430666e-06 -4.6619433e-06 -3.8064004e-06 8.3914403e-07 -0.0065456428 0 17417100 -0.0065456477 -0.0065456477 -2.4724097e-06 -4.5569677e-06 -3.7200208e-06 8.597593e-07 -0.0065456477 0 17417200 -0.0065456524 -0.0065456524 -2.4042806e-06 -4.4546474e-06 -3.635929e-06 8.7773461e-07 -0.0065456524 0 17417300 -0.0065456569 -0.0065456569 -2.3385705e-06 -4.3549464e-06 -3.5540263e-06 8.9326116e-07 -0.0065456569 0 17417400 -0.0065456612 -0.0065456612 -2.275176e-06 -4.2577938e-06 -3.4742512e-06 9.065171e-07 -0.0065456612 0 17417500 -0.0065456654 -0.0065456654 -2.2139988e-06 -4.1631212e-06 -3.3965443e-06 9.1766912e-07 -0.0065456654 0 17417600 -0.0065456693 -0.0065456693 -2.1549455e-06 -4.0708617e-06 -3.320848e-06 9.2687318e-07 -0.0065456693 0 17417700 -0.0065456731 -0.0065456731 -2.0979273e-06 -3.9809505e-06 -3.2471065e-06 9.3427516e-07 -0.0065456731 0 17417800 -0.0065456768 -0.0065456768 -2.0428596e-06 -3.8933246e-06 -3.1752657e-06 9.4001152e-07 -0.0065456768 0 17417900 -0.0065456803 -0.0065456803 -1.9896619e-06 -3.8079226e-06 -3.105273e-06 9.4420982e-07 -0.0065456803 0 17418000 -0.0065456837 -0.0065456837 -1.9382577e-06 -3.724685e-06 -3.0370773e-06 9.4698931e-07 -0.0065456837 0 17418100 -0.0065456869 -0.0065456869 -1.8885739e-06 -3.6435539e-06 -2.9706293e-06 9.4846147e-07 -0.0065456869 0 17418200 -0.0065456901 -0.0065456901 -1.8405411e-06 -3.5644729e-06 -2.9058808e-06 9.4873045e-07 -0.0065456901 0 17418300 -0.0065456931 -0.0065456931 -1.7940931e-06 -3.4873874e-06 -2.8427853e-06 9.4789355e-07 -0.0065456931 0 17418400 -0.006545696 -0.006545696 -1.7491667e-06 -3.4122441e-06 -2.7812975e-06 9.4604163e-07 -0.006545696 0 17418500 -0.0065456988 -0.0065456988 -1.7057017e-06 -3.3389912e-06 -2.7213734e-06 9.4325953e-07 -0.0065456988 0 17418600 -0.0065457014 -0.0065457014 -1.6636408e-06 -3.2675784e-06 -2.6629704e-06 9.3962643e-07 -0.0065457014 0 17418700 -0.006545704 -0.006545704 -1.6229292e-06 -3.1979566e-06 -2.6060471e-06 9.3521621e-07 -0.006545704 0 17418800 -0.0065457065 -0.0065457065 -1.5835145e-06 -3.1300783e-06 -2.5505631e-06 9.300978e-07 -0.0065457065 0 17418900 -0.0065457089 -0.0065457089 -1.545347e-06 -3.0638971e-06 -2.4964793e-06 9.2433543e-07 -0.0065457089 0 17419000 -0.0065457113 -0.0065457113 -1.5083789e-06 -2.9993679e-06 -2.4437578e-06 9.17989e-07 -0.0065457113 0 17419100 -0.0065457135 -0.0065457135 -1.4725648e-06 -2.9364469e-06 -2.3923617e-06 9.1111431e-07 -0.0065457135 0 17419200 -0.0065457157 -0.0065457157 -1.4378611e-06 -2.8750914e-06 -2.3422551e-06 9.0376334e-07 -0.0065457157 0 17419300 -0.0065457178 -0.0065457178 -1.4042262e-06 -2.81526e-06 -2.2934031e-06 8.9598442e-07 -0.0065457178 0 17419400 -0.0065457198 -0.0065457198 -1.3716205e-06 -2.7569122e-06 -2.2457719e-06 8.878226e-07 -0.0065457198 0 17419500 -0.0065457218 -0.0065457218 -1.3400059e-06 -2.7000087e-06 -2.1993287e-06 8.7931971e-07 -0.0065457218 0 17419600 -0.0065457237 -0.0065457237 -1.309346e-06 -2.6445114e-06 -2.1540413e-06 8.7051464e-07 -0.0065457237 0 17419700 -0.0065457255 -0.0065457255 -1.2796061e-06 -2.5903831e-06 -2.1098788e-06 8.6144355e-07 -0.0065457255 0 17419800 -0.0065457273 -0.0065457273 -1.2507529e-06 -2.5375876e-06 -2.066811e-06 8.5213997e-07 -0.0065457273 0 17419900 -0.006545729 -0.006545729 -1.2227543e-06 -2.4860896e-06 -2.0248084e-06 8.4263501e-07 -0.006545729 0 17420000 -0.0065457307 -0.0065457307 -1.19558e-06 -2.435855e-06 -1.9838425e-06 8.3295754e-07 -0.0065457307 0 17420100 -0.0065457323 -0.0065457323 -1.1692006e-06 -2.3868505e-06 -1.9438857e-06 8.2313428e-07 -0.0065457323 0 17420200 -0.0065457339 -0.0065457339 -1.1435881e-06 -2.3390435e-06 -1.9049108e-06 8.1318997e-07 -0.0065457339 0 17420300 -0.0065457354 -0.0065457354 -1.1187156e-06 -2.2924025e-06 -1.8668917e-06 8.0314749e-07 -0.0065457354 0 17420400 -0.0065457369 -0.0065457369 -1.0945573e-06 -2.2468969e-06 -1.829803e-06 7.9302798e-07 -0.0065457369 0 17420500 -0.0065457383 -0.0065457383 -1.0710885e-06 -2.2024968e-06 -1.7936197e-06 7.8285095e-07 -0.0065457383 0 17420600 -0.0065457397 -0.0065457397 -1.0482855e-06 -2.1591731e-06 -1.7583178e-06 7.7263442e-07 -0.0065457397 0 17420700 -0.0065457411 -0.0065457411 -1.0261255e-06 -2.1168975e-06 -1.723874e-06 7.6239494e-07 -0.0065457411 0 17420800 -0.0065457424 -0.0065457424 -1.0045867e-06 -2.0756426e-06 -1.6902653e-06 7.5214778e-07 -0.0065457424 0 17420900 -0.0065457437 -0.0065457437 -9.8364804e-07 -2.0353814e-06 -1.6574696e-06 7.4190692e-07 -0.0065457437 0 17421000 -0.006545745 -0.006545745 -9.6328944e-07 -1.996088e-06 -1.6254655e-06 7.3168523e-07 -0.006545745 0 17421100 -0.0065457462 -0.0065457462 -9.434915e-07 -1.9577371e-06 -1.5942319e-06 7.2149447e-07 -0.0065457462 0 17421200 -0.0065457474 -0.0065457474 -9.2423565e-07 -1.9203039e-06 -1.5637485e-06 7.1134541e-07 -0.0065457474 0 17421300 -0.0065457485 -0.0065457485 -9.05504e-07 -1.8837644e-06 -1.5339954e-06 7.0124787e-07 -0.0065457485 0 17421400 -0.0065457496 -0.0065457496 -8.8727936e-07 -1.8480954e-06 -1.5049535e-06 6.9121077e-07 -0.0065457496 0 17421500 -0.0065457507 -0.0065457507 -8.695452e-07 -1.813274e-06 -1.4766039e-06 6.8124224e-07 -0.0065457507 0 17421600 -0.0065457518 -0.0065457518 -8.5228563e-07 -1.7792781e-06 -1.4489284e-06 6.7134965e-07 -0.0065457518 0 17421700 -0.0065457529 -0.0065457529 -8.3548535e-07 -1.7460862e-06 -1.4219094e-06 6.6153961e-07 -0.0065457529 0 17421800 -0.0065457539 -0.0065457539 -8.1912964e-07 -1.7136775e-06 -1.3955296e-06 6.5181816e-07 -0.0065457539 0 17421900 -0.0065457549 -0.0065457549 -8.0320432e-07 -1.6820314e-06 -1.3697722e-06 6.4219064e-07 -0.0065457549 0 17422000 -0.0065457558 -0.0065457558 -7.8769576e-07 -1.6511282e-06 -1.344621e-06 6.3266185e-07 -0.0065457558 0 17422100 -0.0065457568 -0.0065457568 -7.7259082e-07 -1.6209485e-06 -1.32006e-06 6.2323605e-07 -0.0065457568 0 17422200 -0.0065457577 -0.0065457577 -7.5787684e-07 -1.5914737e-06 -1.2960738e-06 6.1391701e-07 -0.0065457577 0 17422300 -0.0065457586 -0.0065457586 -7.4354163e-07 -1.5626854e-06 -1.2726476e-06 6.0470806e-07 -0.0065457586 0 17422400 -0.0065457595 -0.0065457595 -7.2957345e-07 -1.5345658e-06 -1.2497666e-06 5.9561206e-07 -0.0065457595 0 17422500 -0.0065457604 -0.0065457604 -7.1596094e-07 -1.5070977e-06 -1.2274166e-06 5.8663152e-07 -0.0065457604 0 17422600 -0.0065457612 -0.0065457612 -7.0269322e-07 -1.4802642e-06 -1.2055839e-06 5.7776853e-07 -0.0065457612 0 17422700 -0.0065457621 -0.0065457621 -6.8975975e-07 -1.454049e-06 -1.1842551e-06 5.690249e-07 -0.0065457621 0 17422800 -0.0065457629 -0.0065457629 -6.7715036e-07 -1.4284361e-06 -1.1634171e-06 5.6040211e-07 -0.0065457629 0 17422900 -0.0065457637 -0.0065457637 -6.6485526e-07 -1.40341e-06 -1.1430571e-06 5.519013e-07 -0.0065457637 0 17423000 -0.0065457644 -0.0065457644 -6.52865e-07 -1.3789555e-06 -1.1231629e-06 5.4352342e-07 -0.0065457644 0 17423100 -0.0065457652 -0.0065457652 -6.4117045e-07 -1.3550581e-06 -1.1037223e-06 5.352691e-07 -0.0065457652 0 17423200 -0.0065457659 -0.0065457659 -6.2976282e-07 -1.3317035e-06 -1.0847238e-06 5.271388e-07 -0.0065457659 0 17423300 -0.0065457667 -0.0065457667 -6.1863358e-07 -1.3088776e-06 -1.0661559e-06 5.1913274e-07 -0.0065457667 0 17423400 -0.0065457674 -0.0065457674 -6.0777454e-07 -1.2865671e-06 -1.0480075e-06 5.1125095e-07 -0.0065457674 0 17423500 -0.0065457681 -0.0065457681 -5.9717776e-07 -1.2647586e-06 -1.030268e-06 5.034933e-07 -0.0065457681 0 17423600 -0.0065457688 -0.0065457688 -5.8683558e-07 -1.2434395e-06 -1.0129267e-06 4.9585946e-07 -0.0065457688 0 17423700 -0.0065457695 -0.0065457695 -5.7674059e-07 -1.2225972e-06 -9.9597359e-07 4.8834902e-07 -0.0065457695 0 17423800 -0.0065457701 -0.0065457701 -5.6688565e-07 -1.2022196e-06 -9.7939869e-07 4.8096135e-07 -0.0065457701 0 17423900 -0.0065457708 -0.0065457708 -5.5726384e-07 -1.1822949e-06 -9.6319236e-07 4.7369575e-07 -0.0065457708 0 17424000 -0.0065457714 -0.0065457714 -5.4786847e-07 -1.1628116e-06 -9.4734522e-07 4.6655141e-07 -0.0065457714 0 17424100 -0.006545772 -0.006545772 -5.3869309e-07 -1.1437585e-06 -9.3184812e-07 4.5952739e-07 -0.006545772 0 17424200 -0.0065457726 -0.0065457726 -5.2973143e-07 -1.1251248e-06 -9.166922e-07 4.5262269e-07 -0.0065457726 0 17424300 -0.0065457732 -0.0065457732 -5.2097747e-07 -1.1068998e-06 -9.0186881e-07 4.458362e-07 -0.0065457732 0 17424400 -0.0065457738 -0.0065457738 -5.1242534e-07 -1.0890732e-06 -8.8736954e-07 4.3916673e-07 -0.0065457738 0 17424500 -0.0065457744 -0.0065457744 -5.0406939e-07 -1.0716351e-06 -8.7318619e-07 4.3261308e-07 -0.0065457744 0 17424600 -0.006545775 -0.006545775 -4.9590415e-07 -1.0545755e-06 -8.5931082e-07 4.2617392e-07 -0.006545775 0 17424700 -0.0065457756 -0.0065457756 -4.8792432e-07 -1.0378852e-06 -8.4573569e-07 4.198479e-07 -0.0065457756 0 17424800 -0.0065457761 -0.0065457761 -4.8012476e-07 -1.0215547e-06 -8.3245323e-07 4.1363364e-07 -0.0065457761 0 17424900 -0.0065457766 -0.0065457766 -4.725005e-07 -1.0055751e-06 -8.1945612e-07 4.0752967e-07 -0.0065457766 0 17425000 -0.0065457772 -0.0065457772 -4.6504675e-07 -9.8993758e-07 -8.0673722e-07 4.0153456e-07 -0.0065457772 0 17425100 -0.0065457777 -0.0065457777 -4.5775884e-07 -9.7463371e-07 -7.9428959e-07 3.9564676e-07 -0.0065457777 0 17425200 -0.0065457782 -0.0065457782 -4.5063227e-07 -9.5965514e-07 -7.8210647e-07 3.8986478e-07 -0.0065457782 0 17425300 -0.0065457787 -0.0065457787 -4.4366266e-07 -9.4499379e-07 -7.7018126e-07 3.8418706e-07 -0.0065457787 0 17425400 -0.0065457792 -0.0065457792 -4.3684579e-07 -9.3064182e-07 -7.5850757e-07 3.7861203e-07 -0.0065457792 0 17425500 -0.0065457797 -0.0065457797 -4.3017754e-07 -9.1659155e-07 -7.4707916e-07 3.731381e-07 -0.0065457797 0 17425600 -0.0065457802 -0.0065457802 -4.2365395e-07 -9.0283555e-07 -7.3588998e-07 3.677637e-07 -0.0065457802 0 17425700 -0.0065457807 -0.0065457807 -4.1727116e-07 -8.8936657e-07 -7.2493413e-07 3.6248722e-07 -0.0065457807 0 17425800 -0.0065457812 -0.0065457812 -4.1102544e-07 -8.7617754e-07 -7.1420584e-07 3.5730707e-07 -0.0065457812 0 17425900 -0.0065457816 -0.0065457816 -4.0491316e-07 -8.6326159e-07 -7.0369953e-07 3.5222165e-07 -0.0065457816 0 17426000 -0.0065457821 -0.0065457821 -3.9893081e-07 -8.5061203e-07 -6.9340976e-07 3.4722936e-07 -0.0065457821 0 17426100 -0.0065457825 -0.0065457825 -3.93075e-07 -8.3822236e-07 -6.8333123e-07 3.423286e-07 -0.0065457825 0 17426200 -0.006545783 -0.006545783 -3.8734242e-07 -8.2608624e-07 -6.7345878e-07 3.3751777e-07 -0.006545783 0 17426300 -0.0065457834 -0.0065457834 -3.8172985e-07 -8.1419748e-07 -6.6378738e-07 3.3279532e-07 -0.0065457834 0 17426400 -0.0065457838 -0.0065457838 -3.7623421e-07 -8.025501e-07 -6.5431217e-07 3.2815963e-07 -0.0065457838 0 17426500 -0.0065457842 -0.0065457842 -3.7085248e-07 -7.9113824e-07 -6.4502837e-07 3.2360918e-07 -0.0065457842 0 17426600 -0.0065457847 -0.0065457847 -3.6558172e-07 -7.7995618e-07 -6.3593135e-07 3.1914238e-07 -0.0065457847 0 17426700 -0.0065457851 -0.0065457851 -3.604191e-07 -7.6899843e-07 -6.2701661e-07 3.1475774e-07 -0.0065457851 0 17426703 -0.0065457851 -0.0065457851 -3.6026587e-07 -7.686731e-07 -6.2675194e-07 3.1462744e-07 -0.0065457851 0 Loop time of 43.736 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654562066458 -0.00654578507788 -0.00654578508195 Force two-norm initial, final = 3.33402e-05 2.01728e-06 Force max component initial, final = 3.20034e-05 4.79058e-07 Final line search alpha, max atom move = 1 4.79058e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.245 | 39.245 | 39.245 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3085 | 1.3085 | 1.3085 | 0.0 | 2.99 Output | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 0.01 Modify | 0.071998 | 0.071998 | 0.071998 | 0.0 | 0.16 Other | | 3.107 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17426703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17426703 -0.0065486581 -0.0065486581 -0.0041264976 0.0022424496 -0.0010714857 -0.013550457 -0.0065486581 0 17426800 -0.0065486734 -0.0065486734 -3.0615146e-06 3.6951971e-06 -7.7211486e-06 -5.1585922e-06 -0.0065486734 0 17426900 -0.0065486807 -0.0065486807 -2.9646556e-06 -4.4237125e-06 -4.7104506e-06 2.401963e-07 -0.0065486807 0 17427000 -0.0065486877 -0.0065486877 -2.8825744e-06 -4.3438927e-06 -4.5943183e-06 2.9048768e-07 -0.0065486877 0 17427100 -0.0065486944 -0.0065486944 -2.8034786e-06 -4.2498551e-06 -4.4949517e-06 3.3437088e-07 -0.0065486944 0 17427200 -0.0065487008 -0.0065487008 -2.7272346e-06 -4.1581399e-06 -4.3981125e-06 3.7454848e-07 -0.0065487008 0 17427300 -0.0065487069 -0.0065487069 -2.6537186e-06 -4.0687263e-06 -4.303692e-06 4.1126249e-07 -0.0065487069 0 17427400 -0.0065487129 -0.0065487129 -2.5828128e-06 -3.981552e-06 -4.2116254e-06 4.44739e-07 -0.0065487129 0 17427500 -0.0065487186 -0.0065487186 -2.5144054e-06 -3.8965567e-06 -4.1218499e-06 4.751904e-07 -0.0065487186 0 17427600 -0.006548724 -0.006548724 -2.44839e-06 -3.8136817e-06 -4.0343043e-06 5.0281612e-07 -0.006548724 0 17427700 -0.0065487293 -0.0065487293 -2.3846655e-06 -3.7328702e-06 -3.9489296e-06 5.2780346e-07 -0.0065487293 0 17427800 -0.0065487344 -0.0065487344 -2.3231356e-06 -3.654067e-06 -3.8656681e-06 5.5032829e-07 -0.0065487344 0 17427900 -0.0065487393 -0.0065487393 -2.2637089e-06 -3.5772184e-06 -3.7844641e-06 5.7055573e-07 -0.0065487393 0 17428000 -0.006548744 -0.006548744 -2.2062983e-06 -3.5022725e-06 -3.7052632e-06 5.8864077e-07 -0.006548744 0 17428100 -0.0065487485 -0.0065487485 -2.1508208e-06 -3.4291787e-06 -3.6280126e-06 6.0472894e-07 -0.0065487485 0 17428200 -0.0065487529 -0.0065487529 -2.0971974e-06 -3.3578879e-06 -3.5526612e-06 6.1895682e-07 -0.0065487529 0 17428300 -0.0065487572 -0.0065487572 -2.0453529e-06 -3.2883524e-06 -3.479159e-06 6.3145254e-07 -0.0065487572 0 17428400 -0.0065487612 -0.0065487612 -1.9952157e-06 -3.2205259e-06 -3.4074576e-06 6.423364e-07 -0.0065487612 0 17428500 -0.0065487652 -0.0065487652 -1.9467173e-06 -3.1543633e-06 -3.3375099e-06 6.5172122e-07 -0.0065487652 0 17428600 -0.006548769 -0.006548769 -1.8997927e-06 -3.0898209e-06 -3.2692702e-06 6.5971286e-07 -0.006548769 0 17428700 -0.0065487727 -0.0065487727 -1.8543798e-06 -3.0268561e-06 -3.2026938e-06 6.6641056e-07 -0.0065487727 0 17428800 -0.0065487762 -0.0065487762 -1.8104192e-06 -2.9654275e-06 -3.1377375e-06 6.7190744e-07 -0.0065487762 0 17428900 -0.0065487797 -0.0065487797 -1.7678544e-06 -2.9054949e-06 -3.0743591e-06 6.7629076e-07 -0.0065487797 0 17429000 -0.006548783 -0.006548783 -1.7266314e-06 -2.8470192e-06 -3.0125175e-06 6.7964237e-07 -0.006548783 0 17429100 -0.0065487862 -0.0065487862 -1.6866988e-06 -2.7899624e-06 -2.952173e-06 6.8203895e-07 -0.0065487862 0 17429200 -0.0065487893 -0.0065487893 -1.6480072e-06 -2.7342874e-06 -2.8932867e-06 6.8355233e-07 -0.0065487893 0 17429300 -0.0065487924 -0.0065487924 -1.6105097e-06 -2.6799583e-06 -2.8358208e-06 6.8424984e-07 -0.0065487924 0 17429400 -0.0065487953 -0.0065487953 -1.5741614e-06 -2.6269401e-06 -2.7797386e-06 6.8419457e-07 -0.0065487953 0 17429500 -0.0065487981 -0.0065487981 -1.5389192e-06 -2.5751987e-06 -2.7250044e-06 6.8344552e-07 -0.0065487981 0 17429600 -0.0065488009 -0.0065488009 -1.5047421e-06 -2.524701e-06 -2.6715833e-06 6.8205796e-07 -0.0065488009 0 17429700 -0.0065488036 -0.0065488036 -1.4715909e-06 -2.4754147e-06 -2.6194415e-06 6.8008364e-07 -0.0065488036 0 17429800 -0.0065488062 -0.0065488062 -1.4394279e-06 -2.4273085e-06 -2.568546e-06 6.7757095e-07 -0.0065488062 0 17429900 -0.0065488087 -0.0065488087 -1.4082172e-06 -2.3803519e-06 -2.5188647e-06 6.7456514e-07 -0.0065488087 0 17430000 -0.0065488112 -0.0065488112 -1.3779243e-06 -2.3345152e-06 -2.4703664e-06 6.7110857e-07 -0.0065488112 0 17430100 -0.0065488135 -0.0065488135 -1.3485164e-06 -2.2897694e-06 -2.4230207e-06 6.6724078e-07 -0.0065488135 0 17430200 -0.0065488159 -0.0065488159 -1.3199619e-06 -2.2460865e-06 -2.376798e-06 6.6299875e-07 -0.0065488159 0 17430300 -0.0065488181 -0.0065488181 -1.2922305e-06 -2.203439e-06 -2.3316694e-06 6.58417e-07 -0.0065488181 0 17430400 -0.0065488203 -0.0065488203 -1.2652932e-06 -2.1618003e-06 -2.287607e-06 6.5352779e-07 -0.0065488203 0 17430500 -0.0065488225 -0.0065488225 -1.2391222e-06 -2.1211445e-06 -2.2445833e-06 6.483612e-07 -0.0065488225 0 17430600 -0.0065488245 -0.0065488245 -1.213691e-06 -2.0814464e-06 -2.2025719e-06 6.4294529e-07 -0.0065488245 0 17430700 -0.0065488266 -0.0065488266 -1.188974e-06 -2.0426813e-06 -2.1615469e-06 6.3730624e-07 -0.0065488266 0 17430800 -0.0065488285 -0.0065488285 -1.1649466e-06 -2.0048254e-06 -2.1214829e-06 6.3146844e-07 -0.0065488285 0 17430900 -0.0065488305 -0.0065488305 -1.1415854e-06 -1.9678553e-06 -2.0823556e-06 6.2545461e-07 -0.0065488305 0 17431000 -0.0065488324 -0.0065488324 -1.1188678e-06 -1.9317485e-06 -2.044141e-06 6.192859e-07 -0.0065488324 0 17431100 -0.0065488342 -0.0065488342 -1.0967722e-06 -1.8964827e-06 -2.0068158e-06 6.12982e-07 -0.0065488342 0 17431200 -0.006548836 -0.006548836 -1.0752776e-06 -1.8620367e-06 -1.9703574e-06 6.0656119e-07 -0.006548836 0 17431300 -0.0065488377 -0.0065488377 -1.0543642e-06 -1.8283893e-06 -1.9347438e-06 6.0004047e-07 -0.0065488377 0 17431400 -0.0065488394 -0.0065488394 -1.0340127e-06 -1.7955204e-06 -1.8999534e-06 5.9343563e-07 -0.0065488394 0 17431500 -0.0065488411 -0.0065488411 -1.0142047e-06 -1.76341e-06 -1.8659653e-06 5.8676131e-07 -0.0065488411 0 17431600 -0.0065488427 -0.0065488427 -9.9492237e-07 -1.7320389e-06 -1.8327593e-06 5.800311e-07 -0.0065488427 0 17431700 -0.0065488443 -0.0065488443 -9.7614872e-07 -1.7013883e-06 -1.8003154e-06 5.7325754e-07 -0.0065488443 0 17431800 -0.0065488459 -0.0065488459 -9.5786732e-07 -1.6714399e-06 -1.7686144e-06 5.664523e-07 -0.0065488459 0 17431900 -0.0065488474 -0.0065488474 -9.4006238e-07 -1.6421758e-06 -1.7376374e-06 5.5962611e-07 -0.0065488474 0 17432000 -0.0065488489 -0.0065488489 -9.2271871e-07 -1.6135788e-06 -1.7073662e-06 5.527889e-07 -0.0065488489 0 17432100 -0.0065488504 -0.0065488504 -9.0582169e-07 -1.585632e-06 -1.6777829e-06 5.4594981e-07 -0.0065488504 0 17432200 -0.0065488518 -0.0065488518 -8.8935724e-07 -1.5583189e-06 -1.6488701e-06 5.3911731e-07 -0.0065488518 0 17432300 -0.0065488532 -0.0065488532 -8.733118e-07 -1.5316235e-06 -1.620611e-06 5.3229913e-07 -0.0065488532 0 17432400 -0.0065488546 -0.0065488546 -8.5767234e-07 -1.5055303e-06 -1.5929891e-06 5.2550239e-07 -0.0065488546 0 17432500 -0.0065488559 -0.0065488559 -8.4242626e-07 -1.480024e-06 -1.5659884e-06 5.1873361e-07 -0.0065488559 0 17432600 -0.0065488572 -0.0065488572 -8.2756143e-07 -1.4550899e-06 -1.5395932e-06 5.1199879e-07 -0.0065488572 0 17432700 -0.0065488585 -0.0065488585 -8.1306619e-07 -1.4307136e-06 -1.5137884e-06 5.0530338e-07 -0.0065488585 0 17432800 -0.0065488598 -0.0065488598 -7.9892928e-07 -1.4068811e-06 -1.4885591e-06 4.9865232e-07 -0.0065488598 0 17432900 -0.006548861 -0.006548861 -7.8513983e-07 -1.3835787e-06 -1.463891e-06 4.9205017e-07 -0.006548861 0 17433000 -0.0065488622 -0.0065488622 -7.7168736e-07 -1.3607932e-06 -1.4397699e-06 4.8550103e-07 -0.0065488622 0 17433100 -0.0065488634 -0.0065488634 -7.5856179e-07 -1.3385117e-06 -1.4161822e-06 4.7900855e-07 -0.0065488634 0 17433200 -0.0065488646 -0.0065488646 -7.4575335e-07 -1.3167215e-06 -1.3931147e-06 4.7257611e-07 -0.0065488646 0 17433300 -0.0065488658 -0.0065488658 -7.3325265e-07 -1.2954104e-06 -1.3705543e-06 4.6620669e-07 -0.0065488658 0 17433400 -0.0065488669 -0.0065488669 -7.2105059e-07 -1.2745664e-06 -1.3484883e-06 4.5990295e-07 -0.0065488669 0 17433500 -0.006548868 -0.006548868 -7.0913842e-07 -1.2541779e-06 -1.3269046e-06 4.5366729e-07 -0.006548868 0 17433600 -0.0065488691 -0.0065488691 -6.9750767e-07 -1.2342336e-06 -1.3057912e-06 4.4750177e-07 -0.0065488691 0 17433700 -0.0065488702 -0.0065488702 -6.8615017e-07 -1.2147225e-06 -1.2851363e-06 4.4140824e-07 -0.0065488702 0 17433800 -0.0065488712 -0.0065488712 -6.75058e-07 -1.1956337e-06 -1.2649286e-06 4.3538833e-07 -0.0065488712 0 17433900 -0.0065488722 -0.0065488722 -6.6422354e-07 -1.176957e-06 -1.245157e-06 4.2944337e-07 -0.0065488722 0 17434000 -0.0065488733 -0.0065488733 -6.5363943e-07 -1.158682e-06 -1.2258109e-06 4.2357454e-07 -0.0065488733 0 17434100 -0.0065488743 -0.0065488743 -6.4329853e-07 -1.1407988e-06 -1.2068796e-06 4.1778281e-07 -0.0065488743 0 17434200 -0.0065488752 -0.0065488752 -6.3319393e-07 -1.1232979e-06 -1.1883529e-06 4.12069e-07 -0.0065488752 0 17434300 -0.0065488762 -0.0065488762 -6.2331899e-07 -1.1061697e-06 -1.170221e-06 4.0643372e-07 -0.0065488762 0 17434400 -0.0065488772 -0.0065488772 -6.1366726e-07 -1.0894052e-06 -1.1524741e-06 4.0087745e-07 -0.0065488772 0 17434500 -0.0065488781 -0.0065488781 -6.042325e-07 -1.0729953e-06 -1.1351027e-06 3.9540053e-07 -0.0065488781 0 17434600 -0.006548879 -0.006548879 -5.9500869e-07 -1.0569315e-06 -1.1180978e-06 3.9000316e-07 -0.006548879 0 17434700 -0.0065488799 -0.0065488799 -5.8598999e-07 -1.0412052e-06 -1.1014502e-06 3.8468544e-07 -0.0065488799 0 17434800 -0.0065488808 -0.0065488808 -5.7717074e-07 -1.0258082e-06 -1.0851514e-06 3.7944733e-07 -0.0065488808 0 17434900 -0.0065488817 -0.0065488817 -5.6854549e-07 -1.0107325e-06 -1.0691927e-06 3.7428871e-07 -0.0065488817 0 17435000 -0.0065488826 -0.0065488826 -5.6010895e-07 -9.9597024e-07 -1.053566e-06 3.6920936e-07 -0.0065488826 0 17435100 -0.0065488834 -0.0065488834 -5.5185598e-07 -9.8151383e-07 -1.0382631e-06 3.6420897e-07 -0.0065488834 0 17435200 -0.0065488843 -0.0065488843 -5.4378163e-07 -9.6735584e-07 -1.0232762e-06 3.5928716e-07 -0.0065488843 0 17435300 -0.0065488851 -0.0065488851 -5.358811e-07 -9.5348905e-07 -1.0085977e-06 3.5444347e-07 -0.0065488851 0 17435400 -0.0065488859 -0.0065488859 -5.2814973e-07 -9.3990643e-07 -9.9422012e-07 3.4967737e-07 -0.0065488859 0 17435500 -0.0065488867 -0.0065488867 -5.2058299e-07 -9.2660109e-07 -9.8013618e-07 3.4498829e-07 -0.0065488867 0 17435600 -0.0065488875 -0.0065488875 -5.1317655e-07 -9.135664e-07 -9.6633883e-07 3.4037559e-07 -0.0065488875 0 17435700 -0.0065488883 -0.0065488883 -5.0592613e-07 -9.0079582e-07 -9.5282116e-07 3.3583858e-07 -0.0065488883 0 17435800 -0.0065488891 -0.0065488891 -4.9882768e-07 -8.8828304e-07 -9.3957652e-07 3.3137652e-07 -0.0065488891 0 17435900 -0.0065488898 -0.0065488898 -4.9187716e-07 -8.7602185e-07 -9.265983e-07 3.2698867e-07 -0.0065488898 0 17436000 -0.0065488906 -0.0065488906 -4.8507076e-07 -8.6400628e-07 -9.1388019e-07 3.226742e-07 -0.0065488906 0 17436100 -0.0065488913 -0.0065488913 -4.7840471e-07 -8.5223045e-07 -9.0141597e-07 3.1843229e-07 -0.0065488913 0 17436200 -0.006548892 -0.006548892 -4.7187539e-07 -8.4068866e-07 -8.8919958e-07 3.1426207e-07 -0.006548892 0 17436300 -0.0065488928 -0.0065488928 -4.6547929e-07 -8.2937536e-07 -8.7722517e-07 3.1016265e-07 -0.0065488928 0 17436400 -0.0065488935 -0.0065488935 -4.5921299e-07 -8.1828511e-07 -8.6548698e-07 3.0613313e-07 -0.0065488935 0 17436500 -0.0065488942 -0.0065488942 -4.5307317e-07 -8.0741265e-07 -8.5397943e-07 3.0217258e-07 -0.0065488942 0 17436600 -0.0065488949 -0.0065488949 -4.4705663e-07 -7.9675284e-07 -8.4269708e-07 2.9828004e-07 -0.0065488949 0 17436700 -0.0065488955 -0.0065488955 -4.4116024e-07 -7.8630067e-07 -8.3163461e-07 2.9445457e-07 -0.0065488955 0 17436703 -0.0065488956 -0.0065488956 -4.4098517e-07 -7.8599026e-07 -8.3130608e-07 2.9434084e-07 -0.0065488956 0 Loop time of 43.7067 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654865813872 -0.0065488955505 -0.00654889555727 Force two-norm initial, final = 3.7489e-05 2.60311e-06 Force max component initial, final = 3.58467e-05 6.40706e-07 Final line search alpha, max atom move = 1 6.40706e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.377 | 39.377 | 39.377 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93715 | 0.93715 | 0.93715 | 0.0 | 2.14 Output | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.10 Modify | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.16 Other | | 3.276 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17436703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17436703 -0.0065519042 -0.0065519042 -0.0042628656 0.0027860497 -0.001134083 -0.014440564 -0.0065519042 0 17436800 -0.0065519224 -0.0065519224 -3.2278785e-06 6.0486006e-06 -9.2992024e-06 -6.4330338e-06 -0.0065519224 0 17436900 -0.0065519314 -0.0065519314 -3.1274794e-06 -3.5006899e-06 -5.4358273e-06 -4.4592104e-07 -0.0065519314 0 17437000 -0.00655194 -0.00655194 -3.0418563e-06 -3.4458791e-06 -5.3059572e-06 -3.7373268e-07 -0.00655194 0 17437100 -0.0065519482 -0.0065519482 -2.9593721e-06 -3.3729932e-06 -5.1959387e-06 -3.0918439e-07 -0.0065519482 0 17437200 -0.0065519562 -0.0065519562 -2.8798838e-06 -3.3019091e-06 -5.0886202e-06 -2.4912224e-07 -0.0065519562 0 17437300 -0.0065519639 -0.0065519639 -2.8032605e-06 -3.2326257e-06 -4.9838832e-06 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-4.1470813e-06 1.5750661e-07 -0.0065520217 0 17438300 -0.0065520271 -0.0065520271 -2.1700098e-06 -2.6283351e-06 -4.0648063e-06 1.8311188e-07 -0.0065520271 0 17438400 -0.0065520323 -0.0065520323 -2.1178891e-06 -2.5758166e-06 -3.9844775e-06 2.066268e-07 -0.0065520323 0 17438500 -0.0065520373 -0.0065520373 -2.0674816e-06 -2.524582e-06 -3.906046e-06 2.281832e-07 -0.0065520373 0 17438600 -0.0065520422 -0.0065520422 -2.0187186e-06 -2.4745967e-06 -3.8294643e-06 2.4790522e-07 -0.0065520422 0 17438700 -0.0065520469 -0.0065520469 -1.9715344e-06 -2.4258269e-06 -3.7546861e-06 2.6590965e-07 -0.0065520469 0 17438800 -0.0065520515 -0.0065520515 -1.9258666e-06 -2.3782399e-06 -3.6816662e-06 2.8230641e-07 -0.0065520515 0 17438900 -0.006552056 -0.006552056 -1.8816553e-06 -2.3318041e-06 -3.6103607e-06 2.9719891e-07 -0.006552056 0 17439000 -0.0065520603 -0.0065520603 -1.8388437e-06 -2.2864887e-06 -3.5407269e-06 3.1068446e-07 -0.0065520603 0 17439100 -0.0065520645 -0.0065520645 -1.7973775e-06 -2.2422639e-06 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-0.0065522104 0 17446300 -0.0065522115 -0.0065522115 -5.257394e-07 -7.0587522e-07 -1.0895323e-06 2.1818933e-07 -0.0065522115 0 17446400 -0.0065522126 -0.0065522126 -5.1910747e-07 -6.9697927e-07 -1.0756889e-06 2.1534574e-07 -0.0065522126 0 17446500 -0.0065522136 -0.0065522136 -5.1260598e-07 -6.8825332e-07 -1.0621111e-06 2.1254644e-07 -0.0065522136 0 17446600 -0.0065522147 -0.0065522147 -5.0623167e-07 -6.7969346e-07 -1.0487927e-06 2.097912e-07 -0.0065522147 0 17446700 -0.0065522157 -0.0065522157 -4.9998129e-07 -6.7129581e-07 -1.0357279e-06 2.0707981e-07 -0.0065522157 0 17446703 -0.0065522157 -0.0065522157 -4.9979567e-07 -6.7104635e-07 -1.0353398e-06 2.0699914e-07 -0.0065522157 0 Loop time of 43.7271 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655190416249 -0.00655221570101 -0.00655221571121 Force two-norm initial, final = 4.02015e-05 3.19282e-06 Force max component initial, final = 3.81884e-05 7.83354e-07 Final line search alpha, max atom move = 1 7.83354e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.682 | 39.682 | 39.682 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1661 | 1.1661 | 1.1661 | 0.0 | 2.67 Output | 0.0034013 | 0.0034013 | 0.0034013 | 0.0 | 0.01 Modify | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.07 Other | | 2.844 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17446703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17446703 -0.0065554521 -0.0065554521 -0.0045321621 0.0022984334 -0.0011417468 -0.014753173 -0.0065554521 0 17446800 -0.0065554717 -0.0065554717 -3.193095e-06 6.8284049e-06 -9.1622173e-06 -7.2454727e-06 -0.0065554717 0 17446900 -0.0065554819 -0.0065554819 -3.0948467e-06 -2.1692195e-06 -6.0270459e-06 -1.0882746e-06 -0.0065554819 0 17447000 -0.0065554916 -0.0065554916 -3.0109161e-06 -2.1403935e-06 -5.8910112e-06 -1.0013434e-06 -0.0065554916 0 17447100 -0.0065555011 -0.0065555011 -2.930094e-06 -2.0945761e-06 -5.7730487e-06 -9.2265733e-07 -0.0065555011 0 17447200 -0.0065555102 -0.0065555102 -2.852236e-06 -2.0499726e-06 -5.6578858e-06 -8.4884968e-07 -0.0065555102 0 17447300 -0.006555519 -0.006555519 -2.7772114e-06 -2.0065885e-06 -5.5454093e-06 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-0.0065558219 -5.5591765e-07 -4.6330858e-07 -1.2827286e-06 7.8284177e-08 -0.0065558219 0 17456400 -0.0065558234 -0.0065558234 -5.4936417e-07 -4.5784781e-07 -1.2671346e-06 7.688987e-08 -0.0065558234 0 17456500 -0.0065558248 -0.0065558248 -5.4293626e-07 -4.5248846e-07 -1.251834e-06 7.5513683e-08 -0.0065558248 0 17456600 -0.0065558262 -0.0065558262 -5.3663078e-07 -4.4722817e-07 -1.2368202e-06 7.4156023e-08 -0.0065558262 0 17456700 -0.0065558276 -0.0065558276 -5.3044469e-07 -4.4206469e-07 -1.2220867e-06 7.2817297e-08 -0.0065558276 0 17456703 -0.0065558276 -0.0065558276 -5.3026092e-07 -4.4191126e-07 -1.2216489e-06 7.2777437e-08 -0.0065558276 0 Loop time of 43.8208 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655545208008 -0.00655582763588 -0.00655582764974 Force two-norm initial, final = 4.09138e-05 3.72273e-06 Force max component initial, final = 3.90011e-05 8.99618e-07 Final line search alpha, max atom move = 1 8.99618e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.662 | 39.662 | 39.662 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.04 | 1.04 | 1.04 | 0.0 | 2.37 Output | 0.023794 | 0.023794 | 0.023794 | 0.0 | 0.05 Modify | 0.010735 | 0.010735 | 0.010735 | 0.0 | 0.02 Other | | 3.084 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17456703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17456703 -0.006558947 -0.006558947 -0.0043069914 0.0021156581 -0.0010492442 -0.013987388 -0.006558947 0 17456800 -0.0065589657 -0.0065589657 -2.8593247e-06 7.9865921e-06 -9.1401081e-06 -7.4244582e-06 -0.0065589657 0 17456900 -0.0065589758 -0.0065589758 -2.7727204e-06 -6.0069481e-07 -6.2536939e-06 -1.4637725e-06 -0.0065589758 0 17457000 -0.0065589857 -0.0065589857 -2.6988338e-06 -6.018639e-07 -6.1172846e-06 -1.377353e-06 -0.0065589857 0 17457100 -0.0065589951 -0.0065589951 -2.6277061e-06 -5.8629093e-07 -5.9979752e-06 -1.2988521e-06 -0.0065589951 0 17457200 -0.0065590043 -0.0065590043 -2.559206e-06 -5.7128186e-07 -5.8814443e-06 -1.2248917e-06 -0.0065590043 0 17457300 -0.0065590132 -0.0065590132 -2.4932168e-06 -5.5685268e-07 -5.7675838e-06 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-8.3082022e-08 -0.0065593238 0 17465400 -0.0065593258 -0.0065593258 -5.9968191e-07 -1.5174637e-07 -1.5643373e-06 -8.2962124e-08 -0.0065593258 0 17465500 -0.0065593276 -0.0065593276 -5.9268839e-07 -1.5020056e-07 -1.5450063e-06 -8.2858318e-08 -0.0065593276 0 17465600 -0.0065593295 -0.0065593295 -5.8583233e-07 -1.4868266e-07 -1.5260455e-06 -8.2768841e-08 -0.0065593295 0 17465700 -0.0065593314 -0.0065593314 -5.7911013e-07 -1.4719194e-07 -1.5074464e-06 -8.2692089e-08 -0.0065593314 0 17465800 -0.0065593332 -0.0065593332 -5.7251833e-07 -1.4572773e-07 -1.4892007e-06 -8.2626527e-08 -0.0065593332 0 17465900 -0.006559335 -0.006559335 -5.6605356e-07 -1.4428934e-07 -1.4713006e-06 -8.2570775e-08 -0.006559335 0 17466000 -0.0065593368 -0.0065593368 -5.5971253e-07 -1.4287612e-07 -1.453738e-06 -8.2523494e-08 -0.0065593368 0 17466100 -0.0065593386 -0.0065593386 -5.5349211e-07 -1.4148746e-07 -1.4365054e-06 -8.2483483e-08 -0.0065593386 0 17466200 -0.0065593403 -0.0065593403 -5.4738921e-07 -1.4012272e-07 -1.4195953e-06 -8.2449601e-08 -0.0065593403 0 17466300 -0.0065593421 -0.0065593421 -5.4140088e-07 -1.3878133e-07 -1.4030005e-06 -8.2420815e-08 -0.0065593421 0 17466400 -0.0065593438 -0.0065593438 -5.3552422e-07 -1.3746272e-07 -1.3867138e-06 -8.2396153e-08 -0.0065593438 0 17466500 -0.0065593455 -0.0065593455 -5.2975645e-07 -1.3616633e-07 -1.3707283e-06 -8.2374707e-08 -0.0065593455 0 17466600 -0.0065593472 -0.0065593472 -5.2409484e-07 -1.3489161e-07 -1.3550373e-06 -8.2355663e-08 -0.0065593472 0 17466700 -0.0065593489 -0.0065593489 -5.1853679e-07 -1.3363806e-07 -1.3396341e-06 -8.2338239e-08 -0.0065593489 0 17466703 -0.0065593489 -0.0065593489 -5.1837162e-07 -1.3360077e-07 -1.3391764e-06 -8.2337732e-08 -0.0065593489 0 Loop time of 43.7977 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655894704431 -0.00655934891939 -0.0065593489361 Force two-norm initial, final = 3.888e-05 4.08789e-06 Force max component initial, final = 3.69629e-05 9.66623e-07 Final line search alpha, max atom move = 1 9.66623e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91299 | 0.91299 | 0.91299 | 0.0 | 2.08 Output | 0.044222 | 0.044222 | 0.044222 | 0.0 | 0.10 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.25 Other | | 3.132 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17466703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17466703 -0.0065620704 -0.0065620704 -0.0037058544 0.0017186503 -0.00083388675 -0.012002327 -0.0065620704 0 17466800 -0.0065620853 -0.0065620853 -2.2583723e-06 8.0194971e-06 -8.1835305e-06 -6.6110835e-06 -0.0065620853 0 17466900 -0.006562094 -0.006562094 -2.1917932e-06 7.4916991e-07 -5.9079414e-06 -1.4166082e-06 -0.006562094 0 17467000 -0.0065621024 -0.0065621024 -2.1355044e-06 7.2410556e-07 -5.7826271e-06 -1.3479917e-06 -0.0065621024 0 17467100 -0.0065621105 -0.0065621105 -2.0813217e-06 7.1357653e-07 -5.6716847e-06 -1.285857e-06 -0.0065621105 0 17467200 -0.0065621184 -0.0065621184 -2.0291426e-06 7.0308538e-07 -5.5633244e-06 -1.2271888e-06 -0.0065621184 0 17467300 -0.006562126 -0.006562126 -1.9788776e-06 6.9260843e-07 -5.4574499e-06 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-0.006562436 -0.006562436 -4.8087435e-07 1.6329425e-07 -1.3941805e-06 -2.1173677e-07 -0.006562436 0 17476400 -0.0065624378 -0.0065624378 -4.7618709e-07 1.6110546e-07 -1.3788733e-06 -2.107934e-07 -0.0065624378 0 17476500 -0.0065624396 -0.0065624396 -4.7158254e-07 1.5895957e-07 -1.3638447e-06 -2.0986245e-07 -0.0065624396 0 17476600 -0.0065624414 -0.0065624414 -4.6705869e-07 1.5685565e-07 -1.3490885e-06 -2.0894318e-07 -0.0065624414 0 17476700 -0.0065624432 -0.0065624432 -4.6261357e-07 1.5479277e-07 -1.3345986e-06 -2.0803486e-07 -0.0065624432 0 17476703 -0.0065624432 -0.0065624432 -4.6248142e-07 1.547315e-07 -1.334168e-06 -2.0800778e-07 -0.0065624432 0 Loop time of 43.7862 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656207042953 -0.00656244320282 -0.00656244322048 Force two-norm initial, final = 3.34847e-05 4.2019e-06 Force max component initial, final = 3.1706e-05 9.64274e-07 Final line search alpha, max atom move = 1 9.64274e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.665 | 39.665 | 39.665 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0711 | 1.0711 | 1.0711 | 0.0 | 2.45 Output | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 0.01 Modify | 0.027138 | 0.027138 | 0.027138 | 0.0 | 0.06 Other | | 3.02 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17476703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17476703 -0.0065644333 -0.0065644333 -0.0026781656 0.0010884491 -0.0004751065 -0.0086478395 -0.0065644333 0 17476800 -0.0065644423 -0.0065644423 -1.4905574e-06 6.2444817e-06 -6.0095944e-06 -4.7065596e-06 -0.0065644423 0 17476900 -0.0065644481 -0.0065644481 -1.449582e-06 1.3649571e-06 -4.7702953e-06 -9.4340789e-07 -0.0065644481 0 17477000 -0.0065644539 -0.0065644539 -1.4156695e-06 1.331383e-06 -4.6724195e-06 -9.0597195e-07 -0.0065644539 0 17477100 -0.0065644594 -0.0065644594 -1.3829961e-06 1.3076601e-06 -4.5840621e-06 -8.7258632e-07 -0.0065644594 0 17477200 -0.0065644648 -0.0065644648 -1.3515005e-06 1.2843673e-06 -4.4977998e-06 -8.4106902e-07 -0.0065644648 0 17477300 -0.0065644701 -0.0065644701 -1.3211304e-06 1.2614796e-06 -4.4135591e-06 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component initial, final = 2.28378e-05 8.74299e-07 Final line search alpha, max atom move = 1 8.74299e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0723 | 1.0723 | 1.0723 | 0.0 | 2.45 Output | 0.0034118 | 0.0034118 | 0.0034118 | 0.0 | 0.01 Modify | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.12 Other | | 3.224 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17486703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17486703 -0.0065656509 -0.0065656509 -0.0012468423 0.00024668231 2.0291936e-05 -0.0040075013 -0.0065656509 0 17486800 -0.0065656544 -0.0065656544 -7.3389093e-07 2.4450999e-06 -2.5731055e-06 -2.0736672e-06 -0.0065656544 0 17486900 -0.0065656571 -0.0065656571 -7.1837587e-07 9.8375666e-07 -2.7769818e-06 -3.6190244e-07 -0.0065656571 0 17487000 -0.0065656599 -0.0065656599 -7.056909e-07 9.6359725e-07 -2.7263609e-06 -3.5430909e-07 -0.0065656599 0 17487100 -0.0065656626 -0.0065656626 -6.9340994e-07 9.4601017e-07 -2.6782229e-06 -3.4801715e-07 -0.0065656626 0 17487200 -0.0065656652 -0.0065656652 -6.8151462e-07 9.2881759e-07 -2.6312464e-06 -3.4211508e-07 -0.0065656652 0 17487300 -0.0065656678 -0.0065656678 -6.6998913e-07 9.1200656e-07 -2.5853966e-06 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-0.0065658186 0 17496300 -0.0065658198 -0.0065658198 -2.6428228e-07 2.6368138e-07 -8.380127e-07 -2.1851553e-07 -0.0065658198 0 17496400 -0.0065658211 -0.0065658211 -2.6257453e-07 2.6121417e-07 -8.3110156e-07 -2.178362e-07 -0.0065658211 0 17496500 -0.0065658223 -0.0065658223 -2.6088997e-07 2.5879052e-07 -8.2430399e-07 -2.1715643e-07 -0.0065658223 0 17496600 -0.0065658235 -0.0065658235 -2.5922811e-07 2.5640943e-07 -8.1761746e-07 -2.164763e-07 -0.0065658235 0 17496700 -0.0065658247 -0.0065658247 -2.5758848e-07 2.5406994e-07 -8.1103952e-07 -2.1579585e-07 -0.0065658247 0 17496703 -0.0065658247 -0.0065658247 -2.5753963e-07 2.5400039e-07 -8.1084384e-07 -2.1577544e-07 -0.0065658247 0 Loop time of 43.6788 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065656509468 -0.00656582469775 -0.00656582470971 Force two-norm initial, final = 1.18712e-05 3.45748e-06 Force max component initial, final = 1.0581e-05 6.8979e-07 Final line search alpha, max atom move = 1 6.8979e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.758 | 39.758 | 39.758 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88851 | 0.88851 | 0.88851 | 0.0 | 2.03 Output | 0.019812 | 0.019812 | 0.019812 | 0.0 | 0.05 Modify | 0.030996 | 0.030996 | 0.030996 | 0.0 | 0.07 Other | | 2.982 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17496703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17496703 -0.0065657076 -0.0065657076 0.00010156296 -0.00082614344 0.00026964768 0.00086118464 -0.0065657076 0 17496800 -0.0065657087 -0.0065657087 -1.7741612e-07 -2.0844634e-06 1.3252035e-06 2.2701153e-07 -0.0065657087 0 17496900 -0.0065657099 -0.0065657099 -1.7952915e-07 1.5863716e-08 -2.6123162e-07 -2.9321953e-07 -0.0065657099 0 17497000 -0.006565711 -0.006565711 -1.7965953e-07 2.4190248e-08 -2.7313373e-07 -2.9003512e-07 -0.006565711 0 17497100 -0.0065657121 -0.0065657121 -1.7976517e-07 2.7172971e-08 -2.7994024e-07 -2.8652824e-07 -0.0065657121 0 17497200 -0.0065657132 -0.0065657132 -1.7985073e-07 3.0033072e-08 -2.8646484e-07 -2.8312043e-07 -0.0065657132 0 17497300 -0.0065657143 -0.0065657143 -1.7991662e-07 3.2788168e-08 -2.9272956e-07 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max component initial, final = 2.27354e-06 5.36957e-07 Final line search alpha, max atom move = 1 5.36957e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.894 | 39.894 | 39.894 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0157 | 1.0157 | 1.0157 | 0.0 | 2.32 Output | 0.023753 | 0.023753 | 0.023753 | 0.0 | 0.05 Modify | 0.010716 | 0.010716 | 0.010716 | 0.0 | 0.02 Other | | 2.912 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17506703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17506703 -0.0065641588 -0.0065641588 0.0021411971 -0.0016861273 0.0011512089 0.0069585096 -0.0065641588 0 17506800 -0.006564163 -0.006564163 1.6915718e-07 -7.0936888e-06 5.907281e-06 1.6938793e-06 -0.006564163 0 17506900 -0.0065641649 -0.0065641649 1.5769064e-07 -6.1994609e-07 2.3886671e-06 -1.2956491e-06 -0.0065641649 0 17507000 -0.0065641667 -0.0065641667 1.5577726e-07 -5.8621125e-07 2.3045884e-06 -1.2510453e-06 -0.0065641667 0 17507100 -0.0065641685 -0.0065641685 1.5366344e-07 -5.6769893e-07 2.2353933e-06 -1.2067041e-06 -0.0065641685 0 17507200 -0.0065641702 -0.0065641702 1.5135942e-07 -5.4988573e-07 2.1683348e-06 -1.1643708e-06 -0.0065641702 0 17507300 -0.0065641718 -0.0065641718 1.4888695e-07 -5.327063e-07 2.1033093e-06 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-0.0065642105 0 17511900 -0.0065642111 -0.0065642111 1.841744e-08 -1.3821525e-07 5.0647544e-07 -3.1300787e-07 -0.0065642111 0 17512000 -0.0065642116 -0.0065642116 1.646736e-08 -1.3444462e-07 4.9022333e-07 -3.0637664e-07 -0.0065642116 0 17512100 -0.0065642121 -0.0065642121 1.456209e-08 -1.3078244e-07 4.7442282e-07 -2.9995411e-07 -0.0065642121 0 17512200 -0.0065642126 -0.0065642126 1.2700976e-08 -1.2722523e-07 4.5906048e-07 -2.9373233e-07 -0.0065642126 0 17512300 -0.0065642131 -0.0065642131 1.0883348e-08 -1.2376963e-07 4.4412335e-07 -2.8770368e-07 -0.0065642131 0 17512400 -0.0065642136 -0.0065642136 9.1084987e-09 -1.204124e-07 4.2959883e-07 -2.8186093e-07 -0.0065642136 0 17512500 -0.0065642141 -0.0065642141 7.3757298e-09 -1.1715041e-07 4.1547473e-07 -2.7619713e-07 -0.0065642141 0 17512600 -0.0065642146 -0.0065642146 5.6843318e-09 -1.1398064e-07 4.0173925e-07 -2.7070562e-07 -0.0065642146 0 17512700 -0.0065642151 -0.0065642151 4.0335738e-09 -1.1090018e-07 3.8838095e-07 -2.6538004e-07 -0.0065642151 0 17512800 -0.0065642156 -0.0065642156 2.4227277e-09 -1.0790624e-07 3.7538874e-07 -2.6021432e-07 -0.0065642156 0 17512900 -0.006564216 -0.006564216 8.5105084e-10 -1.0499609e-07 3.6275189e-07 -2.5520265e-07 -0.006564216 0 17513000 -0.0065642165 -0.0065642165 -6.8218697e-10 -1.0216712e-07 3.5045999e-07 -2.5033943e-07 -0.0065642165 0 17513100 -0.006564217 -0.006564217 -2.1777261e-09 -9.941681e-08 3.3850295e-07 -2.4561932e-07 -0.006564217 0 17513200 -0.0065642175 -0.0065642175 -3.6363024e-09 -9.6742709e-08 3.2687102e-07 -2.4103722e-07 -0.0065642175 0 17513300 -0.0065642179 -0.0065642179 -5.0586638e-09 -9.4142484e-08 3.155547e-07 -2.3658821e-07 -0.0065642179 0 17513400 -0.0065642184 -0.0065642184 -6.4455281e-09 -9.1613831e-08 3.0454485e-07 -2.322676e-07 -0.0065642184 0 17513500 -0.0065642188 -0.0065642188 -7.7976322e-09 -8.9154571e-08 2.9383255e-07 -2.2807087e-07 -0.0065642188 0 17513600 -0.0065642193 -0.0065642193 -9.1156998e-09 -8.6762578e-08 2.8340918e-07 -2.239937e-07 -0.0065642193 0 17513700 -0.0065642197 -0.0065642197 -1.0400445e-08 -8.4435792e-08 2.732664e-07 -2.2003194e-07 -0.0065642197 0 17513800 -0.0065642202 -0.0065642202 -1.165259e-08 -8.2172254e-08 2.633961e-07 -2.1618162e-07 -0.0065642202 0 17513900 -0.0065642206 -0.0065642206 -1.2872828e-08 -7.9970014e-08 2.5379044e-07 -2.1243891e-07 -0.0065642206 0 17514000 -0.0065642211 -0.0065642211 -1.4061862e-08 -7.7827253e-08 2.4444179e-07 -2.0880013e-07 -0.0065642211 0 17514100 -0.0065642215 -0.0065642215 -1.5220371e-08 -7.574216e-08 2.3534281e-07 -2.0526176e-07 -0.0065642215 0 17514200 -0.0065642219 -0.0065642219 -1.6349051e-08 -7.3713019e-08 2.264863e-07 -2.0182043e-07 -0.0065642219 0 17514300 -0.0065642224 -0.0065642224 -1.744855e-08 -7.1738138e-08 2.1786537e-07 -1.9847288e-07 -0.0065642224 0 17514400 -0.0065642228 -0.0065642228 -1.8519542e-08 -6.9815916e-08 2.0947327e-07 -1.9521598e-07 -0.0065642228 0 17514500 -0.0065642232 -0.0065642232 -1.9562672e-08 -6.7944775e-08 2.0130349e-07 -1.9204674e-07 -0.0065642232 0 17514600 -0.0065642236 -0.0065642236 -2.0578578e-08 -6.6123205e-08 1.9334971e-07 -1.8896224e-07 -0.0065642236 0 17514700 -0.0065642241 -0.0065642241 -2.1567888e-08 -6.4349738e-08 1.856058e-07 -1.8595973e-07 -0.0065642241 0 17514800 -0.0065642245 -0.0065642245 -2.2531222e-08 -6.2622965e-08 1.7806583e-07 -1.8303652e-07 -0.0065642245 0 17514900 -0.0065642249 -0.0065642249 -2.3469191e-08 -6.0941507e-08 1.70724e-07 -1.8019006e-07 -0.0065642249 0 17515000 -0.0065642253 -0.0065642253 -2.4382377e-08 -5.9304036e-08 1.6357475e-07 -1.7741784e-07 -0.0065642253 0 17515100 -0.0065642257 -0.0065642257 -2.5271387e-08 -5.7709291e-08 1.5661265e-07 -1.7471752e-07 -0.0065642257 0 17515200 -0.0065642261 -0.0065642261 -2.6136772e-08 -5.6155991e-08 1.4983245e-07 -1.7208678e-07 -0.0065642261 0 17515300 -0.0065642265 -0.0065642265 -2.6979102e-08 -5.4642946e-08 1.4322903e-07 -1.6952339e-07 -0.0065642265 0 17515400 -0.006564227 -0.006564227 -2.7798941e-08 -5.3169001e-08 1.3679745e-07 -1.6702527e-07 -0.006564227 0 17515500 -0.0065642274 -0.0065642274 -2.8596814e-08 -5.1733031e-08 1.3053292e-07 -1.6459034e-07 -0.0065642274 0 17515600 -0.0065642278 -0.0065642278 -2.9373251e-08 -5.0333913e-08 1.2443078e-07 -1.6221662e-07 -0.0065642278 0 17515700 -0.0065642282 -0.0065642282 -3.0128786e-08 -4.8970626e-08 1.184865e-07 -1.5990223e-07 -0.0065642282 0 17515800 -0.0065642286 -0.0065642286 -3.0863904e-08 -4.7642118e-08 1.1269571e-07 -1.5764531e-07 -0.0065642286 0 17515900 -0.006564229 -0.006564229 -3.1579122e-08 -4.6347419e-08 1.0705416e-07 -1.554441e-07 -0.006564229 0 17516000 -0.0065642293 -0.0065642293 -3.2274913e-08 -4.5085554e-08 1.015577e-07 -1.5329689e-07 -0.0065642293 0 17516100 -0.0065642297 -0.0065642297 -3.2951758e-08 -4.3855594e-08 9.6202365e-08 -1.5120204e-07 -0.0065642297 0 17516200 -0.0065642301 -0.0065642301 -3.3610114e-08 -4.2656628e-08 9.0984244e-08 -1.4915796e-07 -0.0065642301 0 17516300 -0.0065642305 -0.0065642305 -3.4250441e-08 -4.1487794e-08 8.5899579e-08 -1.4716311e-07 -0.0065642305 0 17516400 -0.0065642309 -0.0065642309 -3.4873186e-08 -4.034824e-08 8.0944696e-08 -1.4521602e-07 -0.0065642309 0 17516500 -0.0065642313 -0.0065642313 -3.547879e-08 -3.9237164e-08 7.6116055e-08 -1.4331526e-07 -0.0065642313 0 17516600 -0.0065642317 -0.0065642317 -3.6067646e-08 -3.815373e-08 7.1410215e-08 -1.4145942e-07 -0.0065642317 0 17516700 -0.0065642321 -0.0065642321 -3.6640201e-08 -3.7097188e-08 6.6823811e-08 -1.3964723e-07 -0.0065642321 0 17516703 -0.0065642321 -0.0065642321 -3.6657131e-08 -3.7065905e-08 6.6688031e-08 -1.3959352e-07 -0.0065642321 0 Loop time of 43.9973 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656415884502 -0.00656423207639 -0.00656423208022 Force two-norm initial, final = 1.96686e-05 1.95655e-06 Force max component initial, final = 1.83705e-05 3.91893e-07 Final line search alpha, max atom move = 1 3.91893e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.791 | 39.791 | 39.791 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0648 | 1.0648 | 1.0648 | 0.0 | 2.42 Output | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.05 Modify | 0.031141 | 0.031141 | 0.031141 | 0.0 | 0.07 Other | | 3.086 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17516703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17516703 -0.0065614987 -0.0065614987 0.0035907609 -0.0024925329 0.0016114406 0.011653375 -0.0065614987 0 17516800 -0.0065615097 -0.0065615097 3.7470215e-07 -9.5418551e-06 9.2149205e-06 1.451041e-06 -0.0065615097 0 17516900 -0.0065615145 -0.0065615145 3.615908e-07 1.1531484e-08 4.3924541e-06 -3.3192131e-06 -0.0065615145 0 17517000 -0.006561519 -0.006561519 3.6504725e-07 3.5926857e-08 4.2496481e-06 -3.1904332e-06 -0.006561519 0 17517100 -0.0065615233 -0.0065615233 3.6756297e-07 3.8999014e-08 4.1290383e-06 -3.0653484e-06 -0.0065615233 0 17517200 -0.0065615274 -0.0065615274 3.6920403e-07 4.1670384e-08 4.0122837e-06 -2.946342e-06 -0.0065615274 0 17517300 -0.0065615312 -0.0065615312 3.7004988e-07 4.4023206e-08 3.8992031e-06 -2.8330767e-06 -0.0065615312 0 17517400 -0.0065615349 -0.0065615349 3.7017395e-07 4.6083168e-08 3.7896721e-06 -2.7252335e-06 -0.0065615349 0 17517500 -0.0065615384 -0.0065615384 3.6964404e-07 4.7873952e-08 3.6835709e-06 -2.6225128e-06 -0.0065615384 0 17517600 -0.0065615417 -0.0065615417 3.6852272e-07 4.9417475e-08 3.5807839e-06 -2.5246332e-06 -0.0065615417 0 17517700 -0.0065615449 -0.0065615449 3.668677e-07 5.0734039e-08 3.4811994e-06 -2.4313304e-06 -0.0065615449 0 17517800 -0.0065615479 -0.0065615479 3.6473223e-07 5.1842464e-08 3.3847102e-06 -2.342356e-06 -0.0065615479 0 17517900 -0.0065615507 -0.0065615507 3.6216538e-07 5.276015e-08 3.2912124e-06 -2.2574764e-06 -0.0065615507 0 17518000 -0.0065615535 -0.0065615535 3.5921235e-07 5.3503225e-08 3.2006061e-06 -2.1764722e-06 -0.0065615535 0 17518100 -0.0065615561 -0.0065615561 3.5591479e-07 5.4086604e-08 3.1127946e-06 -2.0991368e-06 -0.0065615561 0 17518200 -0.0065615585 -0.0065615585 3.5231103e-07 5.4524093e-08 3.027685e-06 -2.025276e-06 -0.0065615585 0 17518300 -0.0065615609 -0.0065615609 3.484363e-07 5.4828444e-08 2.9451874e-06 -1.9547069e-06 -0.0065615609 0 17518400 -0.0065615632 -0.0065615632 3.4432305e-07 5.5011477e-08 2.8652151e-06 -1.8872574e-06 -0.0065615632 0 17518500 -0.0065615653 -0.0065615653 3.4000105e-07 5.5084125e-08 2.7876845e-06 -1.8227655e-06 -0.0065615653 0 17518600 -0.0065615674 -0.0065615674 3.3549764e-07 5.5056465e-08 2.712515e-06 -1.7610785e-06 -0.0065615674 0 17518700 -0.0065615694 -0.0065615694 3.308379e-07 5.4937826e-08 2.6396285e-06 -1.7020526e-06 -0.0065615694 0 17518800 -0.0065615712 -0.0065615712 3.2604484e-07 5.4736826e-08 2.56895e-06 -1.6455523e-06 -0.0065615712 0 17518900 -0.006561573 -0.006561573 3.2113952e-07 5.4461408e-08 2.5004069e-06 -1.5914497e-06 -0.006561573 0 17519000 -0.0065615748 -0.0065615748 3.1614122e-07 5.4118937e-08 2.4339291e-06 -1.5396244e-06 -0.0065615748 0 17519100 -0.0065615764 -0.0065615764 3.1106754e-07 5.3716169e-08 2.3694491e-06 -1.4899627e-06 -0.0065615764 0 17519200 -0.006561578 -0.006561578 3.0593458e-07 5.3259361e-08 2.3069016e-06 -1.4423572e-06 -0.006561578 0 17519300 -0.0065615795 -0.0065615795 3.0075702e-07 5.2754271e-08 2.2462236e-06 -1.3967068e-06 -0.0065615795 0 17519400 -0.006561581 -0.006561581 2.9554821e-07 5.2206216e-08 2.1873543e-06 -1.3529159e-06 -0.006561581 0 17519500 -0.0065615824 -0.0065615824 2.903203e-07 5.162006e-08 2.1302349e-06 -1.310894e-06 -0.0065615824 0 17519600 -0.0065615838 -0.0065615838 2.8508433e-07 5.100032e-08 2.0748087e-06 -1.270556e-06 -0.0065615838 0 17519700 -0.0065615851 -0.0065615851 2.7985032e-07 5.0351138e-08 2.0210209e-06 -1.2318211e-06 -0.0065615851 0 17519800 -0.0065615863 -0.0065615863 2.746273e-07 4.96763e-08 1.9688187e-06 -1.1946131e-06 -0.0065615863 0 17519900 -0.0065615875 -0.0065615875 2.6942344e-07 4.8979308e-08 1.918151e-06 -1.15886e-06 -0.0065615875 0 17520000 -0.0065615887 -0.0065615887 2.6424612e-07 4.8263372e-08 1.8689685e-06 -1.1244935e-06 -0.0065615887 0 17520100 -0.0065615898 -0.0065615898 2.5910194e-07 4.7531422e-08 1.8212234e-06 -1.091449e-06 -0.0065615898 0 17520200 -0.0065615909 -0.0065615909 2.5399683e-07 4.6786162e-08 1.7748698e-06 -1.0596655e-06 -0.0065615909 0 17520300 -0.0065615919 -0.0065615919 2.4893607e-07 4.6030047e-08 1.7298632e-06 -1.029085e-06 -0.0065615919 0 17520400 -0.0065615929 -0.0065615929 2.4392438e-07 4.526535e-08 1.6861606e-06 -9.9965283e-07 -0.0065615929 0 17520500 -0.0065615939 -0.0065615939 2.3896592e-07 4.449411e-08 1.6437206e-06 -9.7131698e-07 -0.0065615939 0 17520600 -0.0065615949 -0.0065615949 2.3406437e-07 4.3718224e-08 1.6025031e-06 -9.4402821e-07 -0.0065615949 0 17520700 -0.0065615958 -0.0065615958 2.2922293e-07 4.293939e-08 1.5624693e-06 -9.1773986e-07 -0.0065615958 0 17520800 -0.0065615966 -0.0065615966 2.2444442e-07 4.2159178e-08 1.5235817e-06 -8.9240763e-07 -0.0065615966 0 17520900 -0.0065615975 -0.0065615975 2.1973126e-07 4.1378988e-08 1.4858043e-06 -8.6798951e-07 -0.0065615975 0 17521000 -0.0065615983 -0.0065615983 2.1508551e-07 4.0600114e-08 1.449102e-06 -8.4444562e-07 -0.0065615983 0 17521100 -0.0065615991 -0.0065615991 2.1050891e-07 3.982371e-08 1.4134411e-06 -8.217381e-07 -0.0065615991 0 17521200 -0.0065615999 -0.0065615999 2.0600293e-07 3.9050825e-08 1.3787889e-06 -7.9983097e-07 -0.0065615999 0 17521300 -0.0065616006 -0.0065616006 2.0156874e-07 3.8282409e-08 1.3451139e-06 -7.786901e-07 -0.0065616006 0 17521400 -0.0065616014 -0.0065616014 1.9720728e-07 3.7519298e-08 1.3123855e-06 -7.5828298e-07 -0.0065616014 0 17521500 -0.0065616021 -0.0065616021 1.9291927e-07 3.6762262e-08 1.2805743e-06 -7.3857876e-07 -0.0065616021 0 17521600 -0.0065616028 -0.0065616028 1.8870521e-07 3.601197e-08 1.2496517e-06 -7.1954807e-07 -0.0065616028 0 17521700 -0.0065616034 -0.0065616034 1.8456543e-07 3.5269026e-08 1.2195902e-06 -7.0116298e-07 -0.0065616034 0 17521800 -0.0065616041 -0.0065616041 1.8050009e-07 3.4533979e-08 1.1903632e-06 -6.8339691e-07 -0.0065616041 0 17521900 -0.0065616047 -0.0065616047 1.7650918e-07 3.3807276e-08 1.1619448e-06 -6.6622455e-07 -0.0065616047 0 17522000 -0.0065616054 -0.0065616054 1.7259258e-07 3.3089347e-08 1.1343102e-06 -6.4962181e-07 -0.0065616054 0 17522100 -0.006561606 -0.006561606 1.6875001e-07 3.2380531e-08 1.1074352e-06 -6.3356572e-07 -0.006561606 0 17522200 -0.0065616065 -0.0065616065 1.6498111e-07 3.1681155e-08 1.0812966e-06 -6.1803443e-07 -0.0065616065 0 17522300 -0.0065616071 -0.0065616071 1.6128541e-07 3.0991466e-08 1.0558718e-06 -6.0300707e-07 -0.0065616071 0 17522400 -0.0065616077 -0.0065616077 1.5766234e-07 3.0311697e-08 1.0311391e-06 -5.8846376e-07 -0.0065616077 0 17522500 -0.0065616082 -0.0065616082 1.5411126e-07 2.964203e-08 1.0070773e-06 -5.7438556e-07 -0.0065616082 0 17522600 -0.0065616087 -0.0065616087 1.5063144e-07 2.8982596e-08 9.836661e-07 -5.6075436e-07 -0.0065616087 0 17522700 -0.0065616093 -0.0065616093 1.4722212e-07 2.833354e-08 9.6088571e-07 -5.4755288e-07 -0.0065616093 0 17522800 -0.0065616098 -0.0065616098 1.4388246e-07 2.7694929e-08 9.3871709e-07 -5.3476465e-07 -0.0065616098 0 17522900 -0.0065616103 -0.0065616103 1.4061156e-07 2.7066828e-08 9.1714177e-07 -5.2237393e-07 -0.0065616103 0 17523000 -0.0065616108 -0.0065616108 1.3740849e-07 2.6449281e-08 8.9614187e-07 -5.1036567e-07 -0.0065616108 0 17523100 -0.0065616112 -0.0065616112 1.3427231e-07 2.5842292e-08 8.7570013e-07 -4.9872548e-07 -0.0065616112 0 17523200 -0.0065616117 -0.0065616117 1.3120201e-07 2.5245863e-08 8.5579982e-07 -4.8743965e-07 -0.0065616117 0 17523300 -0.0065616121 -0.0065616121 1.2819656e-07 2.4659977e-08 8.3642476e-07 -4.7649505e-07 -0.0065616121 0 17523400 -0.0065616126 -0.0065616126 1.2525493e-07 2.4084582e-08 8.1755927e-07 -4.6587907e-07 -0.0065616126 0 17523500 -0.006561613 -0.006561613 1.2237604e-07 2.3519634e-08 7.9918821e-07 -4.5557972e-07 -0.006561613 0 17523600 -0.0065616135 -0.0065616135 1.1955883e-07 2.2965054e-08 7.8129691e-07 -4.4558549e-07 -0.0065616135 0 17523700 -0.0065616139 -0.0065616139 1.168022e-07 2.242078e-08 7.6387116e-07 -4.3588535e-07 -0.0065616139 0 17523800 -0.0065616143 -0.0065616143 1.1410505e-07 2.1886712e-08 7.4689722e-07 -4.2646878e-07 -0.0065616143 0 17523900 -0.0065616147 -0.0065616147 1.114663e-07 2.1362755e-08 7.3036179e-07 -4.1732565e-07 -0.0065616147 0 17524000 -0.0065616151 -0.0065616151 1.0888484e-07 2.0848802e-08 7.1425198e-07 -4.0844628e-07 -0.0065616151 0 17524100 -0.0065616155 -0.0065616155 1.0635955e-07 2.0344735e-08 6.9855532e-07 -3.9982141e-07 -0.0065616155 0 17524200 -0.0065616159 -0.0065616159 1.0388935e-07 1.9850448e-08 6.8325974e-07 -3.9144213e-07 -0.0065616159 0 17524300 -0.0065616162 -0.0065616162 1.0147314e-07 1.9365783e-08 6.6835354e-07 -3.8329991e-07 -0.0065616162 0 17524400 -0.0065616166 -0.0065616166 9.910981e-08 1.8890632e-08 6.5382539e-07 -3.7538659e-07 -0.0065616166 0 17524500 -0.006561617 -0.006561617 9.6798308e-08 1.8424855e-08 6.3966435e-07 -3.6769428e-07 -0.006561617 0 17524600 -0.0065616173 -0.0065616173 9.453754e-08 1.7968318e-08 6.2585977e-07 -3.6021547e-07 -0.0065616173 0 17524700 -0.0065616177 -0.0065616177 9.2326438e-08 1.7520867e-08 6.1240139e-07 -3.5294295e-07 -0.0065616177 0 17524800 -0.006561618 -0.006561618 9.0163964e-08 1.7082369e-08 5.9927924e-07 -3.4586972e-07 -0.006561618 0 17524900 -0.0065616184 -0.0065616184 8.8049067e-08 1.6652666e-08 5.8648367e-07 -3.3898914e-07 -0.0065616184 0 17525000 -0.0065616187 -0.0065616187 8.5980716e-08 1.6231625e-08 5.7400533e-07 -3.3229481e-07 -0.0065616187 0 17525100 -0.006561619 -0.006561619 8.3957895e-08 1.5819074e-08 5.6183517e-07 -3.2578056e-07 -0.006561619 0 17525200 -0.0065616193 -0.0065616193 8.1979622e-08 1.5414894e-08 5.4996442e-07 -3.1944045e-07 -0.0065616193 0 17525300 -0.0065616197 -0.0065616197 8.0044879e-08 1.5018906e-08 5.3838456e-07 -3.1326883e-07 -0.0065616197 0 17525400 -0.00656162 -0.00656162 7.8152719e-08 1.4630973e-08 5.2708737e-07 -3.0726019e-07 -0.00656162 0 17525500 -0.0065616203 -0.0065616203 7.6302178e-08 1.4250954e-08 5.1606487e-07 -3.0140929e-07 -0.0065616203 0 17525600 -0.0065616206 -0.0065616206 7.4492323e-08 1.387868e-08 5.0530933e-07 -2.9571104e-07 -0.0065616206 0 17525700 -0.0065616209 -0.0065616209 7.2722224e-08 1.3514018e-08 4.9481323e-07 -2.9016058e-07 -0.0065616209 0 17525800 -0.0065616212 -0.0065616212 7.0990971e-08 1.3156803e-08 4.8456933e-07 -2.8475322e-07 -0.0065616212 0 17525900 -0.0065616215 -0.0065616215 6.9297679e-08 1.2806913e-08 4.7457057e-07 -2.7948445e-07 -0.0065616215 0 17526000 -0.0065616218 -0.0065616218 6.7641488e-08 1.2464195e-08 4.6481016e-07 -2.7434989e-07 -0.0065616218 0 17526100 -0.0065616221 -0.0065616221 6.6021522e-08 1.2128491e-08 4.5528145e-07 -2.6934537e-07 -0.0065616221 0 17526200 -0.0065616223 -0.0065616223 6.4436948e-08 1.1799665e-08 4.4597803e-07 -2.6446685e-07 -0.0065616223 0 17526300 -0.0065616226 -0.0065616226 6.2886949e-08 1.1477579e-08 4.3689368e-07 -2.5971042e-07 -0.0065616226 0 17526400 -0.0065616229 -0.0065616229 6.1370711e-08 1.1162101e-08 4.2802238e-07 -2.5507235e-07 -0.0065616229 0 17526500 -0.0065616232 -0.0065616232 5.9887439e-08 1.0853071e-08 4.1935828e-07 -2.5054904e-07 -0.0065616232 0 17526600 -0.0065616234 -0.0065616234 5.8436374e-08 1.0550373e-08 4.1089571e-07 -2.4613696e-07 -0.0065616234 0 17526700 -0.0065616237 -0.0065616237 5.7016752e-08 1.0253871e-08 4.0262917e-07 -2.4183278e-07 -0.0065616237 0 17526703 -0.0065616237 -0.0065616237 5.6974637e-08 1.0245064e-08 4.0238414e-07 -2.4170529e-07 -0.0065616237 0 Loop time of 43.8898 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656149866418 -0.00656162369948 -0.00656162370212 Force two-norm initial, final = 3.25632e-05 1.62287e-06 Force max component initial, final = 3.07689e-05 2.85572e-07 Final line search alpha, max atom move = 1 2.85572e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.14 | 40.14 | 40.14 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85697 | 0.85697 | 0.85697 | 0.0 | 1.95 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.051732 | 0.051732 | 0.051732 | 0.0 | 0.12 Other | | 2.817 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17526703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17526703 -0.0065581645 -0.0065581645 0.0045831092 -0.0030302943 0.0018934643 0.014886158 -0.0065581645 0 17526800 -0.0065581827 -0.0065581827 5.8589885e-07 -9.4155313e-06 1.1037738e-05 1.3549023e-07 -0.0065581827 0 17526900 -0.0065581908 -0.0065581908 5.7129952e-07 1.9210709e-06 5.4649884e-06 -5.6721607e-06 -0.0065581908 0 17527000 -0.0065581984 -0.0065581984 5.7878722e-07 1.8951035e-06 5.2883308e-06 -5.4470727e-06 -0.0065581984 0 17527100 -0.0065582057 -0.0065582057 5.8459952e-07 1.8458802e-06 5.1383227e-06 -5.2304043e-06 -0.0065582057 0 17527200 -0.0065582126 -0.0065582126 5.8886837e-07 1.7979239e-06 4.993263e-06 -5.0245818e-06 -0.0065582126 0 17527300 -0.0065582191 -0.0065582191 5.9173613e-07 1.75127e-06 4.8529178e-06 -4.8289794e-06 -0.0065582191 0 17527400 -0.0065582253 -0.0065582253 5.9333398e-07 1.7058897e-06 4.7171213e-06 -4.6430091e-06 -0.0065582253 0 17527500 -0.0065582311 -0.0065582311 5.937827e-07 1.6617543e-06 4.5857139e-06 -4.4661201e-06 -0.0065582311 0 17527600 -0.0065582367 -0.0065582367 5.9319341e-07 1.6188346e-06 4.4585421e-06 -4.2977965e-06 -0.0065582367 0 17527700 -0.006558242 -0.006558242 5.9166837e-07 1.5771018e-06 4.335458e-06 -4.1375547e-06 -0.006558242 0 17527800 -0.0065582471 -0.0065582471 5.8930163e-07 1.5365272e-06 4.2163192e-06 -3.9849414e-06 -0.0065582471 0 17527900 -0.0065582519 -0.0065582519 5.8617965e-07 1.497082e-06 4.1009884e-06 -3.8395315e-06 -0.0065582519 0 17528000 -0.0065582565 -0.0065582565 5.8238186e-07 1.4587382e-06 3.9893335e-06 -3.7009261e-06 -0.0065582565 0 17528100 -0.0065582608 -0.0065582608 5.7798125e-07 1.4214676e-06 3.8812272e-06 -3.5687511e-06 -0.0065582608 0 17528200 -0.006558265 -0.006558265 5.7304478e-07 1.3852427e-06 3.7765469e-06 -3.4426552e-06 -0.006558265 0 17528300 -0.0065582689 -0.0065582689 5.6763392e-07 1.350036e-06 3.6751743e-06 -3.3223085e-06 -0.0065582689 0 17528400 -0.0065582727 -0.0065582727 5.6180505e-07 1.3158207e-06 3.5769957e-06 -3.2074013e-06 -0.0065582727 0 17528500 -0.0065582763 -0.0065582763 5.5560979e-07 1.2825704e-06 3.4819014e-06 -3.0976424e-06 -0.0065582763 0 17528600 -0.0065582798 -0.0065582798 5.4909546e-07 1.2502591e-06 3.3897855e-06 -2.9927582e-06 -0.0065582798 0 17528700 -0.0065582831 -0.0065582831 5.4230532e-07 1.2188611e-06 3.3005463e-06 -2.8924914e-06 -0.0065582831 0 17528800 -0.0065582862 -0.0065582862 5.3527896e-07 1.1883515e-06 3.2140854e-06 -2.7966001e-06 -0.0065582862 0 17528900 -0.0065582892 -0.0065582892 5.2805254e-07 1.1587057e-06 3.1303084e-06 -2.7048565e-06 -0.0065582892 0 17529000 -0.0065582921 -0.0065582921 5.2065904e-07 1.1298996e-06 3.0491239e-06 -2.6170463e-06 -0.0065582921 0 17529100 -0.0065582949 -0.0065582949 5.1312856e-07 1.1019097e-06 2.9704439e-06 -2.5329679e-06 -0.0065582949 0 17529200 -0.0065582975 -0.0065582975 5.0548852e-07 1.0747129e-06 2.8941838e-06 -2.4524312e-06 -0.0065582975 0 17529300 -0.0065583001 -0.0065583001 4.9776383e-07 1.0482868e-06 2.8202617e-06 -2.375257e-06 -0.0065583001 0 17529400 -0.0065583025 -0.0065583025 4.8997716e-07 1.0226094e-06 2.7485989e-06 -2.3012768e-06 -0.0065583025 0 17529500 -0.0065583049 -0.0065583049 4.8214903e-07 9.9765908e-07 2.6791193e-06 -2.2303313e-06 -0.0065583049 0 17529600 -0.0065583071 -0.0065583071 4.7429808e-07 9.7341508e-07 2.6117497e-06 -2.1622705e-06 -0.0065583071 0 17529700 -0.0065583093 -0.0065583093 4.6644112e-07 9.4985691e-07 2.5464194e-06 -2.0969529e-06 -0.0065583093 0 17529800 -0.0065583114 -0.0065583114 4.5859335e-07 9.2696464e-07 2.4830602e-06 -2.0342448e-06 -0.0065583114 0 17529900 -0.0065583134 -0.0065583134 4.5076846e-07 9.0471889e-07 2.4216065e-06 -1.97402e-06 -0.0065583134 0 17530000 -0.0065583153 -0.0065583153 4.4297872e-07 8.8310077e-07 2.3619948e-06 -1.9161595e-06 -0.0065583153 0 17530100 -0.0065583172 -0.0065583172 4.3523514e-07 8.6209186e-07 2.304164e-06 -1.8605504e-06 -0.0065583172 0 17530200 -0.006558319 -0.006558319 4.2754758e-07 8.4167426e-07 2.2480551e-06 -1.8070866e-06 -0.006558319 0 17530300 -0.0065583207 -0.0065583207 4.199248e-07 8.2183054e-07 2.1936111e-06 -1.7556673e-06 -0.0065583207 0 17530400 -0.0065583224 -0.0065583224 4.1237455e-07 8.0254376e-07 2.1407772e-06 -1.7061973e-06 -0.0065583224 0 17530500 -0.006558324 -0.006558324 4.0490373e-07 7.8379743e-07 2.0895004e-06 -1.6585866e-06 -0.006558324 0 17530600 -0.0065583255 -0.0065583255 3.9751834e-07 7.6557553e-07 2.0397296e-06 -1.6127501e-06 -0.0065583255 0 17530700 -0.006558327 -0.006558327 3.9022368e-07 7.4786248e-07 1.9914154e-06 -1.5686068e-06 -0.006558327 0 17530800 -0.0065583285 -0.0065583285 3.830243e-07 7.3064315e-07 1.9445103e-06 -1.5260805e-06 -0.0065583285 0 17530900 -0.0065583299 -0.0065583299 3.7592417e-07 7.1390286e-07 1.8989683e-06 -1.4850987e-06 -0.0065583299 0 17531000 -0.0065583312 -0.0065583312 3.6892661e-07 6.9762731e-07 1.8547452e-06 -1.4455927e-06 -0.0065583312 0 17531100 -0.0065583326 -0.0065583326 3.6203444e-07 6.8180264e-07 1.811798e-06 -1.4074973e-06 -0.0065583326 0 17531200 -0.0065583338 -0.0065583338 3.5525001e-07 6.664154e-07 1.7700856e-06 -1.3707509e-06 -0.0065583338 0 17531300 -0.0065583351 -0.0065583351 3.4857522e-07 6.5145251e-07 1.729568e-06 -1.3352948e-06 -0.0065583351 0 17531400 -0.0065583363 -0.0065583363 3.4201151e-07 6.3690128e-07 1.6902067e-06 -1.3010734e-06 -0.0065583363 0 17531500 -0.0065583374 -0.0065583374 3.3556006e-07 6.2274942e-07 1.6519647e-06 -1.2680339e-06 -0.0065583374 0 17531600 -0.0065583386 -0.0065583386 3.2922162e-07 6.0898498e-07 1.6148059e-06 -1.236126e-06 -0.0065583386 0 17531700 -0.0065583396 -0.0065583396 3.229967e-07 5.9559639e-07 1.5786959e-06 -1.2053021e-06 -0.0065583396 0 17531800 -0.0065583407 -0.0065583407 3.1688551e-07 5.825724e-07 1.543601e-06 -1.1755169e-06 -0.0065583407 0 17531900 -0.0065583417 -0.0065583417 3.1088801e-07 5.6990211e-07 1.5094891e-06 -1.1467272e-06 -0.0065583417 0 17532000 -0.0065583427 -0.0065583427 3.0500394e-07 5.5757495e-07 1.4763289e-06 -1.118892e-06 -0.0065583427 0 17532100 -0.0065583437 -0.0065583437 2.9923288e-07 5.4558067e-07 1.4440903e-06 -1.0919724e-06 -0.0065583437 0 17532200 -0.0065583447 -0.0065583447 2.9357416e-07 5.3390932e-07 1.4127442e-06 -1.065931e-06 -0.0065583447 0 17532300 -0.0065583456 -0.0065583456 2.8802702e-07 5.2255128e-07 1.3822625e-06 -1.0407327e-06 -0.0065583456 0 17532400 -0.0065583465 -0.0065583465 2.8259051e-07 5.114972e-07 1.352618e-06 -1.0163436e-06 -0.0065583465 0 17532500 -0.0065583474 -0.0065583474 2.7726358e-07 5.0073801e-07 1.3237845e-06 -9.9273175e-07 -0.0065583474 0 17532600 -0.0065583482 -0.0065583482 2.7204505e-07 4.9026495e-07 1.2957366e-06 -9.6986643e-07 -0.0065583482 0 17532700 -0.006558349 -0.006558349 2.6693366e-07 4.800695e-07 1.2684499e-06 -9.4771847e-07 -0.006558349 0 17532800 -0.0065583499 -0.0065583499 2.6192802e-07 4.7014338e-07 1.2419007e-06 -9.2626005e-07 -0.0065583499 0 17532900 -0.0065583506 -0.0065583506 2.5702676e-07 4.6047866e-07 1.2160662e-06 -9.0546457e-07 -0.0065583506 0 17533000 -0.0065583514 -0.0065583514 2.5222832e-07 4.5106754e-07 1.1909241e-06 -8.853067e-07 -0.0065583514 0 17533100 -0.0065583522 -0.0065583522 2.475312e-07 4.4190253e-07 1.1664533e-06 -8.6576221e-07 -0.0065583522 0 17533200 -0.0065583529 -0.0065583529 2.4293378e-07 4.3297635e-07 1.142633e-06 -8.4680798e-07 -0.0065583529 0 17533300 -0.0065583536 -0.0065583536 2.3843442e-07 4.2428194e-07 1.1194432e-06 -8.2842191e-07 -0.0065583536 0 17533400 -0.0065583543 -0.0065583543 2.3403145e-07 4.1581247e-07 1.0968648e-06 -8.1058289e-07 -0.0065583543 0 17533500 -0.006558355 -0.006558355 2.297232e-07 4.0756132e-07 1.074879e-06 -7.9327071e-07 -0.006558355 0 17533600 -0.0065583557 -0.0065583557 2.2550794e-07 3.9952208e-07 1.0534678e-06 -7.7646607e-07 -0.0065583557 0 17533700 -0.0065583563 -0.0065583563 2.2138396e-07 3.9168852e-07 1.0326139e-06 -7.601505e-07 -0.0065583563 0 17533800 -0.006558357 -0.006558357 2.1734951e-07 3.8405462e-07 1.0123002e-06 -7.4430632e-07 -0.006558357 0 17533900 -0.0065583576 -0.0065583576 2.1340286e-07 3.7661454e-07 9.9251066e-07 -7.2891662e-07 -0.0065583576 0 17534000 -0.0065583582 -0.0065583582 2.0954227e-07 3.6936262e-07 9.7322937e-07 -7.1396517e-07 -0.0065583582 0 17534100 -0.0065583588 -0.0065583588 2.0576601e-07 3.6229339e-07 9.5444113e-07 -6.994365e-07 -0.0065583588 0 17534200 -0.0065583594 -0.0065583594 2.0207235e-07 3.5540152e-07 9.3613121e-07 -6.8531568e-07 -0.0065583594 0 17534300 -0.0065583599 -0.0065583599 1.9845957e-07 3.4868188e-07 9.1828533e-07 -6.7158849e-07 -0.0065583599 0 17534400 -0.0065583605 -0.0065583605 1.9492597e-07 3.4212947e-07 9.0088971e-07 -6.5824127e-07 -0.0065583605 0 17534500 -0.0065583611 -0.0065583611 1.9146984e-07 3.3573945e-07 8.83931e-07 -6.4526094e-07 -0.0065583611 0 17534600 -0.0065583616 -0.0065583616 1.8808952e-07 3.2950717e-07 8.673963e-07 -6.3263491e-07 -0.0065583616 0 17534700 -0.0065583621 -0.0065583621 1.8478335e-07 3.2342807e-07 8.5127311e-07 -6.2035113e-07 -0.0065583621 0 17534800 -0.0065583626 -0.0065583626 1.8154969e-07 3.1749776e-07 8.3554935e-07 -6.0839802e-07 -0.0065583626 0 17534900 -0.0065583631 -0.0065583631 1.7838692e-07 3.1171196e-07 8.2021331e-07 -5.9676451e-07 -0.0065583631 0 17535000 -0.0065583636 -0.0065583636 1.7529345e-07 3.0606656e-07 8.052537e-07 -5.8543991e-07 -0.0065583636 0 17535100 -0.0065583641 -0.0065583641 1.7226771e-07 3.0055754e-07 7.9065955e-07 -5.7441396e-07 -0.0065583641 0 17535200 -0.0065583646 -0.0065583646 1.6930814e-07 2.9518104e-07 7.7642025e-07 -5.6367686e-07 -0.0065583646 0 17535300 -0.0065583651 -0.0065583651 1.6641325e-07 2.899333e-07 7.6252556e-07 -5.5321912e-07 -0.0065583651 0 17535400 -0.0065583655 -0.0065583655 1.6358151e-07 2.8481066e-07 7.4896552e-07 -5.4303167e-07 -0.0065583655 0 17535500 -0.006558366 -0.006558366 1.6081146e-07 2.798096e-07 7.3573054e-07 -5.3310576e-07 -0.006558366 0 17535600 -0.0065583664 -0.0065583664 1.5810167e-07 2.749267e-07 7.2281128e-07 -5.2343298e-07 -0.0065583664 0 17535700 -0.0065583669 -0.0065583669 1.5545071e-07 2.7015865e-07 7.1019875e-07 -5.1400525e-07 -0.0065583669 0 17535800 -0.0065583673 -0.0065583673 1.528572e-07 2.655022e-07 6.9788419e-07 -5.048148e-07 -0.0065583673 0 17535900 -0.0065583677 -0.0065583677 1.5031977e-07 2.6095428e-07 6.8585917e-07 -4.9585413e-07 -0.0065583677 0 17536000 -0.0065583681 -0.0065583681 1.478371e-07 2.5651184e-07 6.7411551e-07 -4.8711603e-07 -0.0065583681 0 17536100 -0.0065583685 -0.0065583685 1.4540788e-07 2.5217195e-07 6.6264525e-07 -4.7859357e-07 -0.0065583685 0 17536200 -0.0065583689 -0.0065583689 1.4303082e-07 2.4793178e-07 6.5144073e-07 -4.7028007e-07 -0.0065583689 0 17536300 -0.0065583693 -0.0065583693 1.4070466e-07 2.4378856e-07 6.4049451e-07 -4.6216907e-07 -0.0065583693 0 17536400 -0.0065583697 -0.0065583697 1.3842822e-07 2.3973966e-07 6.2979938e-07 -4.5425439e-07 -0.0065583697 0 17536500 -0.0065583701 -0.0065583701 1.3620024e-07 2.3578244e-07 6.1934833e-07 -4.4653003e-07 -0.0065583701 0 17536600 -0.0065583705 -0.0065583705 1.340196e-07 2.3191441e-07 6.0913464e-07 -4.3899025e-07 -0.0065583705 0 17536700 -0.0065583708 -0.0065583708 1.3188513e-07 2.2813316e-07 5.9915172e-07 -4.3162949e-07 -0.0065583708 0 17536703 -0.0065583708 -0.0065583708 1.318218e-07 2.2802104e-07 5.9885573e-07 -4.3141137e-07 -0.0065583708 0 Loop time of 43.9405 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655816452573 -0.00655837083983 -0.00655837084347 Force two-norm initial, final = 4.1515e-05 1.90599e-06 Force max component initial, final = 3.93135e-05 4.23988e-07 Final line search alpha, max atom move = 1 4.23988e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.699 | 39.699 | 39.699 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89438 | 0.89438 | 0.89438 | 0.0 | 2.04 Output | 0.019688 | 0.019688 | 0.019688 | 0.0 | 0.04 Modify | 0.047531 | 0.047531 | 0.047531 | 0.0 | 0.11 Other | | 3.28 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17536703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17536703 -0.0065544923 -0.0065544923 0.0052128554 -0.0034148072 0.0020986476 0.016954726 -0.0065544923 0 17536800 -0.0065545157 -0.0065545157 8.550035e-07 -7.9817545e-06 1.1788369e-05 -1.2416039e-06 -0.0065545157 0 17536900 -0.0065545261 -0.0065545261 8.3385765e-07 4.3885327e-06 5.6909919e-06 -7.5779517e-06 -0.0065545261 0 17537000 -0.0065545359 -0.0065545359 8.3892719e-07 4.2913508e-06 5.5058424e-06 -7.2804116e-06 -0.0065545359 0 17537100 -0.0065545452 -0.0065545452 8.4204886e-07 4.1713249e-06 5.3498565e-06 -6.9950349e-06 -0.0065545452 0 17537200 -0.0065545541 -0.0065545541 8.4339232e-07 4.0551042e-06 5.1991076e-06 -6.7240349e-06 -0.0065545541 0 17537300 -0.0065545625 -0.0065545625 8.4313375e-07 3.9426276e-06 5.0533423e-06 -6.4665686e-06 -0.0065545625 0 17537400 -0.0065545705 -0.0065545705 8.4143481e-07 3.8337686e-06 4.9123823e-06 -6.2218464e-06 -0.0065545705 0 17537500 -0.0065545781 -0.0065545781 8.3844379e-07 3.7284046e-06 4.7760564e-06 -5.9891297e-06 -0.0065545781 0 17537600 -0.0065545853 -0.0065545853 8.3429661e-07 3.6264173e-06 4.6441998e-06 -5.7677273e-06 -0.0065545853 0 17537700 -0.0065545922 -0.0065545922 8.2911783e-07 3.5276922e-06 4.5166538e-06 -5.5569925e-06 -0.0065545922 0 17537800 -0.0065545988 -0.0065545988 8.2302152e-07 3.4321187e-06 4.3932654e-06 -5.3563196e-06 -0.0065545988 0 17537900 -0.006554605 -0.006554605 8.1611213e-07 3.3395901e-06 4.2738877e-06 -5.1651414e-06 -0.006554605 0 17538000 -0.006554611 -0.006554611 8.0848521e-07 3.2500031e-06 4.1583789e-06 -4.9829263e-06 -0.006554611 0 17538100 -0.0065546167 -0.0065546167 8.0022815e-07 3.1632581e-06 4.0466027e-06 -4.8091763e-06 -0.0065546167 0 17538200 -0.0065546221 -0.0065546221 7.9142075e-07 3.0792588e-06 3.9384275e-06 -4.6434241e-06 -0.0065546221 0 17538300 -0.0065546273 -0.0065546273 7.8213592e-07 2.9979122e-06 3.8337271e-06 -4.4852316e-06 -0.0065546273 0 17538400 -0.0065546323 -0.0065546323 7.7244018e-07 2.9191286e-06 3.7323795e-06 -4.3341876e-06 -0.0065546323 0 17538500 -0.0065546371 -0.0065546371 7.6239416e-07 2.8428212e-06 3.6342674e-06 -4.1899062e-06 -0.0065546371 0 17538600 -0.0065546417 -0.0065546417 7.5205309e-07 2.7689064e-06 3.5392779e-06 -4.052025e-06 -0.0065546417 0 17538700 -0.006554646 -0.006554646 7.4146723e-07 2.6973033e-06 3.4473019e-06 -3.9202035e-06 -0.006554646 0 17538800 -0.0065546502 -0.0065546502 7.3068225e-07 2.6279338e-06 3.3582348e-06 -3.7941219e-06 -0.0065546502 0 17538900 -0.0065546542 -0.0065546542 7.1973961e-07 2.5607227e-06 3.2719755e-06 -3.6734793e-06 -0.0065546542 0 17539000 -0.0065546581 -0.0065546581 7.0867692e-07 2.495597e-06 3.1884266e-06 -3.5579929e-06 -0.0065546581 0 17539100 -0.0065546618 -0.0065546618 6.9752823e-07 2.4324867e-06 3.1074945e-06 -3.4473965e-06 -0.0065546618 0 17539200 -0.0065546654 -0.0065546654 6.8632431e-07 2.371324e-06 3.0290888e-06 -3.3414398e-06 -0.0065546654 0 17539300 -0.0065546688 -0.0065546688 6.7509293e-07 2.3120433e-06 2.9531226e-06 -3.239887e-06 -0.0065546688 0 17539400 -0.0065546721 -0.0065546721 6.6385911e-07 2.2545815e-06 2.8795118e-06 -3.142516e-06 -0.0065546721 0 17539500 -0.0065546753 -0.0065546753 6.5264535e-07 2.1988776e-06 2.8081759e-06 -3.0491175e-06 -0.0065546753 0 17539600 -0.0065546784 -0.0065546784 6.4147181e-07 2.1448728e-06 2.7390369e-06 -2.9594942e-06 -0.0065546784 0 17539700 -0.0065546813 -0.0065546813 6.3035654e-07 2.0925102e-06 2.6720197e-06 -2.8734603e-06 -0.0065546813 0 17539800 -0.0065546842 -0.0065546842 6.1931563e-07 2.041735e-06 2.6070521e-06 -2.7908402e-06 -0.0065546842 0 17539900 -0.006554687 -0.006554687 6.0836337e-07 1.9924942e-06 2.5440644e-06 -2.7114685e-06 -0.006554687 0 17540000 -0.0065546896 -0.0065546896 5.9751245e-07 1.9447368e-06 2.4829893e-06 -2.6351888e-06 -0.0065546896 0 17540100 -0.0065546922 -0.0065546922 5.8677402e-07 1.8984134e-06 2.4237622e-06 -2.5618535e-06 -0.0065546922 0 17540200 -0.0065546947 -0.0065546947 5.7615791e-07 1.8534764e-06 2.3663206e-06 -2.4913232e-06 -0.0065546947 0 17540300 -0.0065546971 -0.0065546971 5.6567264e-07 1.8098799e-06 2.3106043e-06 -2.4234662e-06 -0.0065546971 0 17540400 -0.0065546994 -0.0065546994 5.5532563e-07 1.7675794e-06 2.2565553e-06 -2.3581578e-06 -0.0065546994 0 17540500 -0.0065547017 -0.0065547017 5.4512326e-07 1.7265322e-06 2.2041178e-06 -2.2952802e-06 -0.0065547017 0 17540600 -0.0065547039 -0.0065547039 5.3507093e-07 1.686697e-06 2.1532376e-06 -2.2347219e-06 -0.0065547039 0 17540700 -0.006554706 -0.006554706 5.2517319e-07 1.6480339e-06 2.103863e-06 -2.1763773e-06 -0.006554706 0 17540800 -0.006554708 -0.006554708 5.1543382e-07 1.6105042e-06 2.0559436e-06 -2.1201464e-06 -0.006554708 0 17540900 -0.00655471 -0.00655471 5.0585584e-07 1.574071e-06 2.0094313e-06 -2.0659347e-06 -0.00655471 0 17541000 -0.006554712 -0.006554712 4.9644166e-07 1.5386981e-06 1.9642792e-06 -2.0136523e-06 -0.006554712 0 17541100 -0.0065547138 -0.0065547138 4.871931e-07 1.5043512e-06 1.9204424e-06 -1.9632143e-06 -0.0065547138 0 17541200 -0.0065547157 -0.0065547157 4.7811141e-07 1.4709966e-06 1.8778776e-06 -1.91454e-06 -0.0065547157 0 17541300 -0.0065547174 -0.0065547174 4.6919742e-07 1.438602e-06 1.836543e-06 -1.8675527e-06 -0.0065547174 0 17541400 -0.0065547192 -0.0065547192 4.6045146e-07 1.4071364e-06 1.796398e-06 -1.82218e-06 -0.0065547192 0 17541500 -0.0065547209 -0.0065547209 4.5187352e-07 1.3765696e-06 1.7574038e-06 -1.7783529e-06 -0.0065547209 0 17541600 -0.0065547225 -0.0065547225 4.4346321e-07 1.3468726e-06 1.7195228e-06 -1.7360058e-06 -0.0065547225 0 17541700 -0.0065547241 -0.0065547241 4.3521983e-07 1.3180172e-06 1.6827188e-06 -1.6950765e-06 -0.0065547241 0 17541800 -0.0065547256 -0.0065547256 4.2714242e-07 1.2899764e-06 1.6469568e-06 -1.655506e-06 -0.0065547256 0 17541900 -0.0065547272 -0.0065547272 4.1922973e-07 1.2627241e-06 1.612203e-06 -1.6172378e-06 -0.0065547272 0 17542000 -0.0065547286 -0.0065547286 4.1148034e-07 1.2362349e-06 1.5784248e-06 -1.5802187e-06 -0.0065547286 0 17542100 -0.0065547301 -0.0065547301 4.0389258e-07 1.2104845e-06 1.5455908e-06 -1.5443976e-06 -0.0065547301 0 17542200 -0.0065547315 -0.0065547315 3.9646464e-07 1.1854493e-06 1.5136706e-06 -1.509726e-06 -0.0065547315 0 17542300 -0.0065547329 -0.0065547329 3.8919456e-07 1.1611066e-06 1.4826351e-06 -1.476158e-06 -0.0065547329 0 17542400 -0.0065547342 -0.0065547342 3.8208021e-07 1.1374343e-06 1.4524558e-06 -1.4436495e-06 -0.0065547342 0 17542500 -0.0065547355 -0.0065547355 3.7511941e-07 1.1144113e-06 1.4231055e-06 -1.4121586e-06 -0.0065547355 0 17542600 -0.0065547368 -0.0065547368 3.6830983e-07 1.092017e-06 1.3945579e-06 -1.3816454e-06 -0.0065547368 0 17542700 -0.006554738 -0.006554738 3.6164908e-07 1.0702316e-06 1.3667875e-06 -1.3520719e-06 -0.006554738 0 17542800 -0.0065547392 -0.0065547392 3.5513468e-07 1.049036e-06 1.3397698e-06 -1.3234018e-06 -0.0065547392 0 17542900 -0.0065547404 -0.0065547404 3.4876413e-07 1.0284118e-06 1.313481e-06 -1.2956004e-06 -0.0065547404 0 17543000 -0.0065547416 -0.0065547416 3.4253487e-07 1.008341e-06 1.2878982e-06 -1.2686346e-06 -0.0065547416 0 17543100 -0.0065547427 -0.0065547427 3.3644428e-07 9.888064e-07 1.2629993e-06 -1.2424729e-06 -0.0065547427 0 17543200 -0.0065547439 -0.0065547439 3.3048975e-07 9.6979134e-07 1.238763e-06 -1.2170851e-06 -0.0065547439 0 17543300 -0.006554745 -0.006554745 3.2466862e-07 9.5127967e-07 1.2151685e-06 -1.1924423e-06 -0.006554745 0 17543400 -0.006554746 -0.006554746 3.1897825e-07 9.3325587e-07 1.192196e-06 -1.1685171e-06 -0.006554746 0 17543500 -0.0065547471 -0.0065547471 3.1341598e-07 9.1570487e-07 1.1698262e-06 -1.1452832e-06 -0.0065547471 0 17543600 -0.0065547481 -0.0065547481 3.0797917e-07 8.9861214e-07 1.1480406e-06 -1.1227152e-06 -0.0065547481 0 17543700 -0.0065547491 -0.0065547491 3.0266514e-07 8.8196362e-07 1.126821e-06 -1.1007892e-06 -0.0065547491 0 17543800 -0.0065547501 -0.0065547501 2.9747131e-07 8.6574574e-07 1.1061502e-06 -1.079482e-06 -0.0065547501 0 17543900 -0.0065547511 -0.0065547511 2.9239503e-07 8.4994537e-07 1.0860114e-06 -1.0587716e-06 -0.0065547511 0 17544000 -0.006554752 -0.006554752 2.8743372e-07 8.345498e-07 1.0663883e-06 -1.0386369e-06 -0.006554752 0 17544100 -0.006554753 -0.006554753 2.825848e-07 8.1954677e-07 1.0472652e-06 -1.0190576e-06 -0.006554753 0 17544200 -0.0065547539 -0.0065547539 2.7784576e-07 8.0492442e-07 1.0286271e-06 -1.0000143e-06 -0.0065547539 0 17544300 -0.0065547548 -0.0065547548 2.7321406e-07 7.9067129e-07 1.0104593e-06 -9.8148835e-07 -0.0065547548 0 17544400 -0.0065547557 -0.0065547557 2.6868725e-07 7.7677627e-07 9.927475e-07 -9.6346201e-07 -0.0065547557 0 17544500 -0.0065547565 -0.0065547565 2.6426289e-07 7.6322864e-07 9.7547817e-07 -9.4591814e-07 -0.0065547565 0 17544600 -0.0065547574 -0.0065547574 2.5993856e-07 7.5001804e-07 9.58638e-07 -9.2884037e-07 -0.0065547574 0 17544700 -0.0065547582 -0.0065547582 2.5571191e-07 7.3713443e-07 9.4221423e-07 -9.1221293e-07 -0.0065547582 0 17544800 -0.006554759 -0.006554759 2.5158062e-07 7.2456811e-07 9.2619445e-07 -8.9602072e-07 -0.006554759 0 17544900 -0.0065547598 -0.0065547598 2.4754238e-07 7.123097e-07 9.1056672e-07 -8.8024927e-07 -0.0065547598 0 17545000 -0.0065547606 -0.0065547606 2.43595e-07 7.0035014e-07 8.9531945e-07 -8.6488461e-07 -0.0065547606 0 17545100 -0.0065547614 -0.0065547614 2.3973622e-07 6.8868061e-07 8.8044144e-07 -8.4991339e-07 -0.0065547614 0 17545200 -0.0065547622 -0.0065547622 2.3596392e-07 6.7729263e-07 8.6592188e-07 -8.3532277e-07 -0.0065547622 0 17545300 -0.0065547629 -0.0065547629 2.3227596e-07 6.6617799e-07 8.5175027e-07 -8.2110036e-07 -0.0065547629 0 17545400 -0.0065547637 -0.0065547637 2.2867031e-07 6.5532874e-07 8.3791649e-07 -8.0723431e-07 -0.0065547637 0 17545500 -0.0065547644 -0.0065547644 2.251449e-07 6.4473716e-07 8.2441072e-07 -7.9371319e-07 -0.0065547644 0 17545600 -0.0065547651 -0.0065547651 2.2169777e-07 6.3439584e-07 8.1122351e-07 -7.8052602e-07 -0.0065547651 0 17545700 -0.0065547658 -0.0065547658 2.1832697e-07 6.2429752e-07 7.9834561e-07 -7.6766224e-07 -0.0065547658 0 17545800 -0.0065547665 -0.0065547665 2.1503059e-07 6.1443528e-07 7.8576819e-07 -7.5511169e-07 -0.0065547665 0 17545900 -0.0065547672 -0.0065547672 2.118068e-07 6.0480231e-07 7.7348264e-07 -7.4286456e-07 -0.0065547672 0 17546000 -0.0065547679 -0.0065547679 2.0865376e-07 5.9539211e-07 7.6148061e-07 -7.3091145e-07 -0.0065547679 0 17546100 -0.0065547685 -0.0065547685 2.0556971e-07 5.8619834e-07 7.4975407e-07 -7.1924327e-07 -0.0065547685 0 17546200 -0.0065547692 -0.0065547692 2.0255293e-07 5.7721488e-07 7.3829522e-07 -7.078513e-07 -0.0065547692 0 17546300 -0.0065547698 -0.0065547698 1.9960171e-07 5.6843578e-07 7.2709647e-07 -6.9672711e-07 -0.0065547698 0 17546400 -0.0065547704 -0.0065547704 1.9671442e-07 5.598553e-07 7.1615055e-07 -6.8586259e-07 -0.0065547704 0 17546500 -0.0065547711 -0.0065547711 1.9388944e-07 5.5146788e-07 7.0545035e-07 -6.7524991e-07 -0.0065547711 0 17546600 -0.0065547717 -0.0065547717 1.911252e-07 5.4326813e-07 6.9498902e-07 -6.6488156e-07 -0.0065547717 0 17546700 -0.0065547723 -0.0065547723 1.8842018e-07 5.3525084e-07 6.8475994e-07 -6.5475024e-07 -0.0065547723 0 17546703 -0.0065547723 -0.0065547723 1.8833992e-07 5.3501308e-07 6.8445659e-07 -6.5444989e-07 -0.0065547723 0 Loop time of 43.8702 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655449234406 -0.00655477228533 -0.00655477229131 Force two-norm initial, final = 4.72498e-05 2.4444e-06 Force max component initial, final = 4.47898e-05 6.1779e-07 Final line search alpha, max atom move = 1 6.1779e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.764 | 39.764 | 39.764 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97547 | 0.97547 | 0.97547 | 0.0 | 2.22 Output | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.05 Modify | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.24 Other | | 3.003 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17546703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17546703 -0.0065510817 -0.0065510817 0.0050084856 -0.003291167 0.0019012064 0.016415418 -0.0065510817 0 17546800 -0.0065511046 -0.0065511046 1.1432487e-06 -4.9345927e-06 1.0847406e-05 -2.4830674e-06 -0.0065511046 0 17546900 -0.0065511153 -0.0065511153 1.1145933e-06 6.4631725e-06 5.2814722e-06 -8.4008648e-06 -0.0065511153 0 17547000 -0.0065511255 -0.0065511255 1.1109717e-06 6.3011092e-06 5.1103565e-06 -8.0785504e-06 -0.0065511255 0 17547100 -0.0065511352 -0.0065511352 1.1056858e-06 6.1207659e-06 4.9662493e-06 -7.7699579e-06 -0.0065511352 0 17547200 -0.0065511445 -0.0065511445 1.0989036e-06 5.9465147e-06 4.8269992e-06 -7.476803e-06 -0.0065511445 0 17547300 -0.0065511532 -0.0065511532 1.090794e-06 5.7781904e-06 4.6923717e-06 -7.1981802e-06 -0.0065511532 0 17547400 -0.0065511616 -0.0065511616 1.081511e-06 5.6155726e-06 4.562202e-06 -6.9332417e-06 -0.0065511616 0 17547500 -0.0065511696 -0.0065511696 1.0711953e-06 5.4584494e-06 4.4363315e-06 -6.681195e-06 -0.0065511696 0 17547600 -0.0065511771 -0.0065511771 1.0599753e-06 5.3066175e-06 4.3146074e-06 -6.4412989e-06 -0.0065511771 0 17547700 -0.0065511844 -0.0065511844 1.0479681e-06 5.1598814e-06 4.1968827e-06 -6.2128597e-06 -0.0065511844 0 17547800 -0.0065511913 -0.0065511913 1.0352802e-06 5.0180534e-06 4.0830155e-06 -5.9952282e-06 -0.0065511913 0 17547900 -0.0065511979 -0.0065511979 1.0220087e-06 4.8809533e-06 3.9728694e-06 -5.7877964e-06 -0.0065511979 0 17548000 -0.0065512042 -0.0065512042 1.0082419e-06 4.7484078e-06 3.8663126e-06 -5.5899948e-06 -0.0065512042 0 17548100 -0.0065512103 -0.0065512103 9.9405983e-07 4.6202506e-06 3.7632185e-06 -5.4012896e-06 -0.0065512103 0 17548200 -0.0065512161 -0.0065512161 9.7953539e-07 4.4963216e-06 3.663465e-06 -5.2211805e-06 -0.0065512161 0 17548300 -0.0065512216 -0.0065512216 9.6473455e-07 4.3764673e-06 3.5669345e-06 -5.0491981e-06 -0.0065512216 0 17548400 -0.006551227 -0.006551227 9.4971705e-07 4.2605397e-06 3.4735136e-06 -4.8849022e-06 -0.006551227 0 17548500 -0.0065512321 -0.0065512321 9.3453691e-07 4.148397e-06 3.3830932e-06 -4.7278795e-06 -0.0065512321 0 17548600 -0.006551237 -0.006551237 9.1924291e-07 4.0399026e-06 3.295568e-06 -4.5777419e-06 -0.006551237 0 17548700 -0.0065512417 -0.0065512417 9.0387904e-07 3.9349253e-06 3.2108368e-06 -4.434125e-06 -0.0065512417 0 17548800 -0.0065512462 -0.0065512462 8.8848484e-07 3.8333387e-06 3.1288019e-06 -4.2966861e-06 -0.0065512462 0 17548900 -0.0065512506 -0.0065512506 8.7309584e-07 3.7350215e-06 3.0493693e-06 -4.1651033e-06 -0.0065512506 0 17549000 -0.0065512548 -0.0065512548 8.5774386e-07 3.6398571e-06 2.9724483e-06 -4.0390738e-06 -0.0065512548 0 17549100 -0.0065512588 -0.0065512588 8.4245734e-07 3.547733e-06 2.8979517e-06 -3.9183126e-06 -0.0065512588 0 17549200 -0.0065512628 -0.0065512628 8.2726161e-07 3.4585413e-06 2.8257951e-06 -3.8025516e-06 -0.0065512628 0 17549300 -0.0065512665 -0.0065512665 8.1217919e-07 3.3721782e-06 2.7558977e-06 -3.6915383e-06 -0.0065512665 0 17549400 -0.0065512702 -0.0065512702 7.9722999e-07 3.2885435e-06 2.6881812e-06 -3.5850348e-06 -0.0065512702 0 17549500 -0.0065512737 -0.0065512737 7.8243158e-07 3.2075413e-06 2.6225705e-06 -3.482817e-06 -0.0065512737 0 17549600 -0.0065512771 -0.0065512771 7.6779934e-07 3.1290788e-06 2.5589928e-06 -3.3846736e-06 -0.0065512771 0 17549700 -0.0065512804 -0.0065512804 7.5334671e-07 3.0530671e-06 2.4973784e-06 -3.2904055e-06 -0.0065512804 0 17549800 -0.0065512835 -0.0065512835 7.3908532e-07 2.9794205e-06 2.4376599e-06 -3.1998245e-06 -0.0065512835 0 17549900 -0.0065512866 -0.0065512866 7.2502516e-07 2.9080564e-06 2.3797723e-06 -3.1127532e-06 -0.0065512866 0 17550000 -0.0065512896 -0.0065512896 7.1117477e-07 2.8388955e-06 2.3236531e-06 -3.0290242e-06 -0.0065512896 0 17550100 -0.0065512925 -0.0065512925 6.9754129e-07 2.7718612e-06 2.2692419e-06 -2.9484792e-06 -0.0065512925 0 17550200 -0.0065512953 -0.0065512953 6.8413067e-07 2.70688e-06 2.2164806e-06 -2.8709686e-06 -0.0065512953 0 17550300 -0.006551298 -0.006551298 6.7094772e-07 2.6438811e-06 2.1653132e-06 -2.7963511e-06 -0.006551298 0 17550400 -0.0065513007 -0.0065513007 6.5799626e-07 2.5827961e-06 2.1156856e-06 -2.724493e-06 -0.0065513007 0 17550500 -0.0065513033 -0.0065513033 6.4527919e-07 2.5235595e-06 2.0675458e-06 -2.6552678e-06 -0.0065513033 0 17550600 -0.0065513058 -0.0065513058 6.327986e-07 2.4661078e-06 2.0208437e-06 -2.5885557e-06 -0.0065513058 0 17550700 -0.0065513082 -0.0065513082 6.2055581e-07 2.4103803e-06 1.9755307e-06 -2.5242435e-06 -0.0065513082 0 17550800 -0.0065513106 -0.0065513106 6.085515e-07 2.356318e-06 1.9315602e-06 -2.4622238e-06 -0.0065513106 0 17550900 -0.0065513129 -0.0065513129 5.9678574e-07 2.3038646e-06 1.8888874e-06 -2.4023948e-06 -0.0065513129 0 17551000 -0.0065513151 -0.0065513151 5.8525804e-07 2.2529656e-06 1.8474687e-06 -2.3446601e-06 -0.0065513151 0 17551100 -0.0065513173 -0.0065513173 5.7396747e-07 2.2035683e-06 1.8072623e-06 -2.2889282e-06 -0.0065513173 0 17551200 -0.0065513194 -0.0065513194 5.6291265e-07 2.1556224e-06 1.768228e-06 -2.2351124e-06 -0.0065513194 0 17551300 -0.0065513215 -0.0065513215 5.520918e-07 2.1090789e-06 1.7303268e-06 -2.1831303e-06 -0.0065513215 0 17551400 -0.0065513236 -0.0065513236 5.4150284e-07 2.0638911e-06 1.6935213e-06 -2.1329038e-06 -0.0065513236 0 17551500 -0.0065513255 -0.0065513255 5.3114336e-07 2.0200135e-06 1.6577751e-06 -2.0843586e-06 -0.0065513255 0 17551600 -0.0065513275 -0.0065513275 5.2101071e-07 1.9774026e-06 1.6230536e-06 -2.037424e-06 -0.0065513275 0 17551700 -0.0065513294 -0.0065513294 5.1110201e-07 1.9360163e-06 1.5893229e-06 -1.9920332e-06 -0.0065513294 0 17551800 -0.0065513312 -0.0065513312 5.0141417e-07 1.8958142e-06 1.5565506e-06 -1.9481222e-06 -0.0065513312 0 17551900 -0.006551333 -0.006551333 4.9194394e-07 1.856757e-06 1.5247054e-06 -1.9056306e-06 -0.006551333 0 17552000 -0.0065513348 -0.0065513348 4.8268794e-07 1.8188072e-06 1.4937571e-06 -1.8645005e-06 -0.0065513348 0 17552100 -0.0065513365 -0.0065513365 4.7364262e-07 1.7819283e-06 1.4636765e-06 -1.8246769e-06 -0.0065513365 0 17552200 -0.0065513382 -0.0065513382 4.648044e-07 1.7460854e-06 1.4344355e-06 -1.7861077e-06 -0.0065513382 0 17552300 -0.0065513399 -0.0065513399 4.5616955e-07 1.7112446e-06 1.406007e-06 -1.7487429e-06 -0.0065513399 0 17552400 -0.0065513415 -0.0065513415 4.4773431e-07 1.6773734e-06 1.3783646e-06 -1.7125351e-06 -0.0065513415 0 17552500 -0.0065513431 -0.0065513431 4.3949487e-07 1.6444403e-06 1.3514833e-06 -1.677439e-06 -0.0065513431 0 17552600 -0.0065513447 -0.0065513447 4.3144738e-07 1.612415e-06 1.3253385e-06 -1.6434113e-06 -0.0065513447 0 17552700 -0.0065513462 -0.0065513462 4.2358796e-07 1.5812682e-06 1.2999068e-06 -1.6104111e-06 -0.0065513462 0 17552800 -0.0065513477 -0.0065513477 4.1591274e-07 1.5509718e-06 1.2751653e-06 -1.5783989e-06 -0.0065513477 0 17552900 -0.0065513492 -0.0065513492 4.0841781e-07 1.5214984e-06 1.2510922e-06 -1.5473372e-06 -0.0065513492 0 17553000 -0.0065513506 -0.0065513506 4.0109931e-07 1.4928218e-06 1.2276663e-06 -1.5171902e-06 -0.0065513506 0 17553100 -0.006551352 -0.006551352 3.9395335e-07 1.4649167e-06 1.204867e-06 -1.4879237e-06 -0.006551352 0 17553200 -0.0065513534 -0.0065513534 3.8697611e-07 1.4377585e-06 1.1826748e-06 -1.459505e-06 -0.0065513534 0 17553300 -0.0065513548 -0.0065513548 3.8016378e-07 1.4113237e-06 1.1610704e-06 -1.4319028e-06 -0.0065513548 0 17553400 -0.0065513561 -0.0065513561 3.7351256e-07 1.3855894e-06 1.1400355e-06 -1.4050873e-06 -0.0065513561 0 17553500 -0.0065513574 -0.0065513574 3.6701874e-07 1.3605336e-06 1.1195524e-06 -1.3790298e-06 -0.0065513574 0 17553600 -0.0065513587 -0.0065513587 3.6067859e-07 1.3361351e-06 1.0996037e-06 -1.3537031e-06 -0.0065513587 0 17553700 -0.00655136 -0.00655136 3.5448851e-07 1.3123733e-06 1.0801731e-06 -1.3290809e-06 -0.00655136 0 17553800 -0.0065513613 -0.0065513613 3.4844487e-07 1.2892284e-06 1.0612443e-06 -1.3051382e-06 -0.0065513613 0 17553900 -0.0065513625 -0.0065513625 3.4254415e-07 1.2666814e-06 1.042802e-06 -1.281851e-06 -0.0065513625 0 17554000 -0.0065513637 -0.0065513637 3.3678286e-07 1.2447136e-06 1.0248313e-06 -1.2591962e-06 -0.0065513637 0 17554100 -0.0065513649 -0.0065513649 3.3115758e-07 1.2233072e-06 1.0073175e-06 -1.237152e-06 -0.0065513649 0 17554200 -0.0065513661 -0.0065513661 3.2566495e-07 1.2024451e-06 9.902469e-07 -1.2156972e-06 -0.0065513661 0 17554300 -0.0065513672 -0.0065513672 3.2030167e-07 1.1821105e-06 9.7360588e-07 -1.1948114e-06 -0.0065513672 0 17554400 -0.0065513683 -0.0065513683 3.150645e-07 1.1622874e-06 9.5738145e-07 -1.1744754e-06 -0.0065513683 0 17554500 -0.0065513695 -0.0065513695 3.0995027e-07 1.1429602e-06 9.4156099e-07 -1.1546704e-06 -0.0065513695 0 17554600 -0.0065513706 -0.0065513706 3.0495586e-07 1.1241139e-06 9.2613233e-07 -1.1353787e-06 -0.0065513706 0 17554700 -0.0065513716 -0.0065513716 3.0007825e-07 1.105734e-06 9.1108372e-07 -1.116583e-06 -0.0065513716 0 17554800 -0.0065513727 -0.0065513727 2.9531444e-07 1.0878064e-06 8.9640377e-07 -1.0982669e-06 -0.0065513727 0 17554900 -0.0065513737 -0.0065513737 2.9066153e-07 1.0703176e-06 8.8208148e-07 -1.0804145e-06 -0.0065513737 0 17555000 -0.0065513748 -0.0065513748 2.8611666e-07 1.0532545e-06 8.6810622e-07 -1.0630107e-06 -0.0065513748 0 17555100 -0.0065513758 -0.0065513758 2.8167705e-07 1.0366044e-06 8.5446772e-07 -1.0460409e-06 -0.0065513758 0 17555200 -0.0065513768 -0.0065513768 2.7733998e-07 1.020355e-06 8.4115601e-07 -1.029491e-06 -0.0065513768 0 17555300 -0.0065513778 -0.0065513778 2.7310281e-07 1.0044945e-06 8.2816151e-07 -1.0133476e-06 -0.0065513778 0 17555400 -0.0065513788 -0.0065513788 2.6896293e-07 9.8901151e-07 8.154749e-07 -9.9759762e-07 -0.0065513788 0 17555500 -0.0065513797 -0.0065513797 2.6491781e-07 9.7389488e-07 8.0308719e-07 -9.8222863e-07 -0.0065513797 0 17555600 -0.0065513807 -0.0065513807 2.6096499e-07 9.5913392e-07 7.9098968e-07 -9.6722863e-07 -0.0065513807 0 17555700 -0.0065513816 -0.0065513816 2.5710206e-07 9.4471828e-07 7.7917396e-07 -9.5258606e-07 -0.0065513816 0 17555800 -0.0065513825 -0.0065513825 2.5332667e-07 9.3063792e-07 7.6763188e-07 -9.3828979e-07 -0.0065513825 0 17555900 -0.0065513834 -0.0065513834 2.4963654e-07 9.1688318e-07 7.5635557e-07 -9.2432913e-07 -0.0065513834 0 17556000 -0.0065513843 -0.0065513843 2.4602943e-07 9.0344465e-07 7.453374e-07 -9.1069376e-07 -0.0065513843 0 17556100 -0.0065513852 -0.0065513852 2.4250318e-07 8.9031327e-07 7.3457e-07 -8.9737374e-07 -0.0065513852 0 17556200 -0.0065513861 -0.0065513861 2.3905566e-07 8.7748026e-07 7.2404622e-07 -8.8435951e-07 -0.0065513861 0 17556300 -0.006551387 -0.006551387 2.3568481e-07 8.6493713e-07 7.1375916e-07 -8.7164186e-07 -0.006551387 0 17556400 -0.0065513878 -0.0065513878 2.3238863e-07 8.5267564e-07 7.0370214e-07 -8.592119e-07 -0.0065513878 0 17556500 -0.0065513887 -0.0065513887 2.2916515e-07 8.4068785e-07 6.9386866e-07 -8.4706105e-07 -0.0065513887 0 17556600 -0.0065513895 -0.0065513895 2.2601249e-07 8.2896605e-07 6.8425248e-07 -8.3518106e-07 -0.0065513895 0 17556700 -0.0065513903 -0.0065513903 2.2292878e-07 8.1750279e-07 6.7484752e-07 -8.2356396e-07 -0.0065513903 0 17556703 -0.0065513903 -0.0065513903 2.2283732e-07 8.1716281e-07 6.7456857e-07 -8.2321942e-07 -0.0065513903 0 Loop time of 43.8426 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655108166041 -0.00655139032384 -0.00655139033197 Force two-norm initial, final = 4.58391e-05 2.85173e-06 Force max component initial, final = 4.33801e-05 7.22623e-07 Final line search alpha, max atom move = 1 7.22623e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.808 | 39.808 | 39.808 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8897 | 0.8897 | 0.8897 | 0.0 | 2.03 Output | 0.023988 | 0.023988 | 0.023988 | 0.0 | 0.05 Modify | 0.031111 | 0.031111 | 0.031111 | 0.0 | 0.07 Other | | 3.09 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17556703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17556703 -0.0065482546 -0.0065482546 0.0042884383 -0.0034421451 0.0017026874 0.014604773 -0.0065482546 0 17556800 -0.006548274 -0.006548274 1.3678728e-06 -3.1754023e-06 1.0222312e-05 -2.9432917e-06 -0.006548274 0 17556900 -0.0065482835 -0.0065482835 1.3312124e-06 7.6001503e-06 4.5241316e-06 -8.1306447e-06 -0.0065482835 0 17557000 -0.0065482926 -0.0065482926 1.3167023e-06 7.4043506e-06 4.3760335e-06 -7.8302773e-06 -0.0065482926 0 17557100 -0.0065483012 -0.0065483012 1.3011726e-06 7.1923748e-06 4.2538397e-06 -7.5426967e-06 -0.0065483012 0 17557200 -0.0065483094 -0.0065483094 1.2847548e-06 6.9877033e-06 4.1357532e-06 -7.2691922e-06 -0.0065483094 0 17557300 -0.0065483173 -0.0065483173 1.2675783e-06 6.7901156e-06 4.0215692e-06 -7.0089498e-06 -0.0065483173 0 17557400 -0.0065483247 -0.0065483247 1.2497609e-06 6.59934e-06 3.9111503e-06 -6.7612076e-06 -0.0065483247 0 17557500 -0.0065483319 -0.0065483319 1.2314091e-06 6.4151162e-06 3.8043641e-06 -6.525253e-06 -0.0065483319 0 17557600 -0.0065483387 -0.0065483387 1.2126196e-06 6.2371947e-06 3.701083e-06 -6.3004189e-06 -0.0065483387 0 17557700 -0.0065483453 -0.0065483453 1.1934798e-06 6.0653363e-06 3.6011838e-06 -6.0860806e-06 -0.0065483453 0 17557800 -0.0065483515 -0.0065483515 1.1740688e-06 5.8993116e-06 3.5045478e-06 -5.8816531e-06 -0.0065483515 0 17557900 -0.0065483575 -0.0065483575 1.1544577e-06 5.7389007e-06 3.4110605e-06 -5.6865879e-06 -0.0065483575 0 17558000 -0.0065483633 -0.0065483633 1.134711e-06 5.5838926e-06 3.3206116e-06 -5.5003712e-06 -0.0065483633 0 17558100 -0.0065483688 -0.0065483688 1.1148863e-06 5.4340852e-06 3.2330945e-06 -5.3225208e-06 -0.0065483688 0 17558200 -0.0065483741 -0.0065483741 1.0950355e-06 5.2892842e-06 3.1484068e-06 -5.1525844e-06 -0.0065483741 0 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6.2632618e-07 2.6781284e-06 1.6058873e-06 -2.4050371e-06 -0.0065484682 0 17561100 -0.0065484703 -0.0065484703 6.1386098e-07 2.6208108e-06 1.5717227e-06 -2.3509506e-06 -0.0065484703 0 17561200 -0.0065484725 -0.0065484725 6.0168486e-07 2.5651817e-06 1.5385533e-06 -2.2986805e-06 -0.0065484725 0 17561300 -0.0065484746 -0.0065484746 5.8979325e-07 2.5111837e-06 1.5063461e-06 -2.2481501e-06 -0.0065484746 0 17561400 -0.0065484766 -0.0065484766 5.781814e-07 2.4587617e-06 1.4750691e-06 -2.1992867e-06 -0.0065484766 0 17561500 -0.0065484786 -0.0065484786 5.668444e-07 2.4078626e-06 1.4446916e-06 -2.1520211e-06 -0.0065484786 0 17561600 -0.0065484806 -0.0065484806 5.5577725e-07 2.3584352e-06 1.415184e-06 -2.1062875e-06 -0.0065484806 0 17561700 -0.0065484825 -0.0065484825 5.4497482e-07 2.3104301e-06 1.3865177e-06 -2.0620233e-06 -0.0065484825 0 17561800 -0.0065484844 -0.0065484844 5.3443195e-07 2.2638e-06 1.3586649e-06 -2.019169e-06 -0.0065484844 0 17561900 -0.0065484863 -0.0065484863 5.2414341e-07 2.2184989e-06 1.3315992e-06 -1.9776679e-06 -0.0065484863 0 17562000 -0.0065484881 -0.0065484881 5.1410394e-07 2.1744828e-06 1.3052949e-06 -1.9374659e-06 -0.0065484881 0 17562100 -0.0065484899 -0.0065484899 5.0430826e-07 2.1317092e-06 1.279727e-06 -1.8985115e-06 -0.0065484899 0 17562200 -0.0065484916 -0.0065484916 4.9475109e-07 2.0901372e-06 1.2548719e-06 -1.8607558e-06 -0.0065484916 0 17562300 -0.0065484934 -0.0065484934 4.8542718e-07 2.0497271e-06 1.2307063e-06 -1.8241518e-06 -0.0065484934 0 17562400 -0.0065484951 -0.0065484951 4.7633127e-07 2.010441e-06 1.2072079e-06 -1.7886551e-06 -0.0065484951 0 17562500 -0.0065484967 -0.0065484967 4.6745815e-07 1.9722421e-06 1.1843554e-06 -1.754223e-06 -0.0065484967 0 17562600 -0.0065484983 -0.0065484983 4.5880266e-07 1.935095e-06 1.162128e-06 -1.720815e-06 -0.0065484983 0 17562700 -0.0065484999 -0.0065484999 4.5035967e-07 1.8989657e-06 1.1405056e-06 -1.6883922e-06 -0.0065484999 0 17562800 -0.0065485015 -0.0065485015 4.4212412e-07 1.8638211e-06 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-0.0065485261 0 17564700 -0.0065485273 -0.0065485273 3.1887717e-07 1.3469097e-06 8.0968451e-07 -1.1999627e-06 -0.0065485273 0 17564800 -0.0065485285 -0.0065485285 3.1384665e-07 1.3260661e-06 7.9718017e-07 -1.1817063e-06 -0.0065485285 0 17564900 -0.0065485296 -0.0065485296 3.0893589e-07 1.305729e-06 7.8497891e-07 -1.1639002e-06 -0.0065485296 0 17565000 -0.0065485308 -0.0065485308 3.0414166e-07 1.2858832e-06 7.7307171e-07 -1.1465299e-06 -0.0065485308 0 17565100 -0.0065485319 -0.0065485319 2.9946081e-07 1.2665141e-06 7.6144985e-07 -1.1295815e-06 -0.0065485319 0 17565200 -0.006548533 -0.006548533 2.9489032e-07 1.2476075e-06 7.5010489e-07 -1.1130415e-06 -0.006548533 0 17565300 -0.0065485341 -0.0065485341 2.9042718e-07 1.2291498e-06 7.3902865e-07 -1.0968969e-06 -0.0065485341 0 17565400 -0.0065485352 -0.0065485352 2.8606852e-07 1.2111276e-06 7.2821326e-07 -1.0811352e-06 -0.0065485352 0 17565500 -0.0065485363 -0.0065485363 2.8181151e-07 1.1935281e-06 7.1765107e-07 -1.0657446e-06 -0.0065485363 0 17565600 -0.0065485374 -0.0065485374 2.7765341e-07 1.176339e-06 7.0733471e-07 -1.0507135e-06 -0.0065485374 0 17565700 -0.0065485384 -0.0065485384 2.7359154e-07 1.1595483e-06 6.9725704e-07 -1.0360307e-06 -0.0065485384 0 17565800 -0.0065485394 -0.0065485394 2.6962331e-07 1.1431443e-06 6.8741115e-07 -1.0216856e-06 -0.0065485394 0 17565900 -0.0065485405 -0.0065485405 2.6574619e-07 1.127116e-06 6.7779035e-07 -1.0076678e-06 -0.0065485405 0 17566000 -0.0065485415 -0.0065485415 2.6195773e-07 1.1114525e-06 6.6838819e-07 -9.9396747e-07 -0.0065485415 0 17566100 -0.0065485425 -0.0065485425 2.5825552e-07 1.0961432e-06 6.5919838e-07 -9.8057502e-07 -0.0065485425 0 17566200 -0.0065485435 -0.0065485435 2.5463725e-07 1.0811781e-06 6.502149e-07 -9.6748122e-07 -0.0065485435 0 17566300 -0.0065485445 -0.0065485445 2.5110067e-07 1.0665473e-06 6.4143188e-07 -9.5467717e-07 -0.0065485445 0 17566400 -0.0065485454 -0.0065485454 2.4764356e-07 1.0522414e-06 6.3284365e-07 -9.4215432e-07 -0.0065485454 0 17566500 -0.0065485464 -0.0065485464 2.4426379e-07 1.0382511e-06 6.2444471e-07 -9.299044e-07 -0.0065485464 0 17566600 -0.0065485473 -0.0065485473 2.409593e-07 1.0245675e-06 6.1622977e-07 -9.1791941e-07 -0.0065485473 0 17566700 -0.0065485483 -0.0065485483 2.3772804e-07 1.0111822e-06 6.0819365e-07 -9.061917e-07 -0.0065485483 0 17566703 -0.0065485483 -0.0065485483 2.3763221e-07 1.0107851e-06 6.0795527e-07 -9.0584377e-07 -0.0065485483 0 Loop time of 43.8596 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654825456059 -0.00654854829865 -0.00654854830798 Force two-norm initial, final = 4.12118e-05 3.05393e-06 Force max component initial, final = 3.86084e-05 7.52747e-07 Final line search alpha, max atom move = 1 7.52747e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.792 | 39.792 | 39.792 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0727 | 1.0727 | 1.0727 | 0.0 | 2.45 Output | 0.040087 | 0.040087 | 0.040087 | 0.0 | 0.09 Modify | 0.031105 | 0.031105 | 0.031105 | 0.0 | 0.07 Other | | 2.924 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17566703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17566703 -0.0065455552 -0.0065455552 0.0041822304 -0.0023871189 0.0016176073 0.013316203 -0.0065455552 0 17566800 -0.0065455709 -0.0065455709 1.4768012e-06 -6.1717396e-07 7.8316555e-06 -2.784078e-06 -0.0065455709 0 17566900 -0.0065455788 -0.0065455788 1.4348616e-06 7.8558579e-06 3.7533605e-06 -7.3046337e-06 -0.0065455788 0 17567000 -0.0065455863 -0.0065455863 1.4120973e-06 7.6508509e-06 3.6340316e-06 -7.0485906e-06 -0.0065455863 0 17567100 -0.0065455935 -0.0065455935 1.3889526e-06 7.4353149e-06 3.5346129e-06 -6.80307e-06 -0.0065455935 0 17567200 -0.0065456004 -0.0065456004 1.3655154e-06 7.2272082e-06 3.4384974e-06 -6.5691595e-06 -0.0065456004 0 17567300 -0.006545607 -0.006545607 1.3418696e-06 7.0262902e-06 3.3455239e-06 -6.3462055e-06 -0.006545607 0 17567400 -0.0065456132 -0.0065456132 1.3180907e-06 6.8322844e-06 3.2555835e-06 -6.1335957e-06 -0.0065456132 0 17567500 -0.0065456193 -0.0065456193 1.2942467e-06 6.6449258e-06 3.1685708e-06 -5.9307565e-06 -0.0065456193 0 17567600 -0.0065456251 -0.0065456251 1.2703982e-06 6.4639605e-06 3.0843843e-06 -5.7371502e-06 -0.0065456251 0 17567700 -0.0065456306 -0.0065456306 1.2465996e-06 6.2891451e-06 3.0029261e-06 -5.5522724e-06 -0.0065456306 0 17567800 -0.006545636 -0.006545636 1.2228992e-06 6.1202465e-06 2.9241013e-06 -5.3756501e-06 -0.006545636 0 17567900 -0.0065456411 -0.0065456411 1.1993401e-06 5.9570411e-06 2.8478189e-06 -5.2068396e-06 -0.0065456411 0 17568000 -0.006545646 -0.006545646 1.1759604e-06 5.7993145e-06 2.7739906e-06 -5.0454239e-06 -0.006545646 0 17568100 -0.0065456508 -0.0065456508 1.1527937e-06 5.6468611e-06 2.7025315e-06 -4.8910116e-06 -0.0065456508 0 17568200 -0.0065456554 -0.0065456554 1.1298695e-06 5.4994839e-06 2.6333595e-06 -4.743235e-06 -0.0065456554 0 17568300 -0.0065456598 -0.0065456598 1.1072137e-06 5.3569936e-06 2.5663955e-06 -4.6017482e-06 -0.0065456598 0 17568400 -0.0065456641 -0.0065456641 1.0848486e-06 5.2192088e-06 2.5015632e-06 -4.4662262e-06 -0.0065456641 0 17568500 -0.0065456682 -0.0065456682 1.0627937e-06 5.0859553e-06 2.438789e-06 -4.336363e-06 -0.0065456682 0 17568600 -0.0065456722 -0.0065456722 1.0410656e-06 4.9570659e-06 2.3780017e-06 -4.2118708e-06 -0.0065456722 0 17568700 -0.006545676 -0.006545676 1.0196782e-06 4.8323803e-06 2.3191329e-06 -4.0924786e-06 -0.006545676 0 17568800 -0.0065456798 -0.0065456798 9.9864325e-07 4.7117443e-06 2.2621165e-06 -3.977931e-06 -0.0065456798 0 17568900 -0.0065456834 -0.0065456834 9.7797045e-07 4.5950101e-06 2.2068887e-06 -3.8679874e-06 -0.0065456834 0 17569000 -0.0065456869 -0.0065456869 9.5766754e-07 4.4820356e-06 2.1533881e-06 -3.7624211e-06 -0.0065456869 0 17569100 -0.0065456903 -0.0065456903 9.3774059e-07 4.3726845e-06 2.1015554e-06 -3.6610181e-06 -0.0065456903 0 17569200 -0.0065456936 -0.0065456936 9.1819409e-07 4.2668256e-06 2.0513334e-06 -3.5635767e-06 -0.0065456936 0 17569300 -0.0065456968 -0.0065456968 8.9903122e-07 4.1643331e-06 2.0026669e-06 -3.4699063e-06 -0.0065456968 0 17569400 -0.0065456999 -0.0065456999 8.8025386e-07 4.065086e-06 1.9555028e-06 -3.3798272e-06 -0.0065456999 0 17569500 -0.006545703 -0.006545703 8.6186279e-07 3.9689681e-06 1.9097897e-06 -3.2931694e-06 -0.006545703 0 17569600 -0.0065457059 -0.0065457059 8.4385781e-07 3.8758676e-06 1.8654782e-06 -3.2097724e-06 -0.0065457059 0 17569700 -0.0065457088 -0.0065457088 8.262378e-07 3.7856772e-06 1.8225207e-06 -3.1294844e-06 -0.0065457088 0 17569800 -0.0065457116 -0.0065457116 8.0900088e-07 3.6982935e-06 1.780871e-06 -3.0521618e-06 -0.0065457116 0 17569900 -0.0065457143 -0.0065457143 7.9214443e-07 3.6136174e-06 1.7404848e-06 -2.9776688e-06 -0.0065457143 0 17570000 -0.006545717 -0.006545717 7.7566525e-07 3.5315533e-06 1.7013193e-06 -2.9058769e-06 -0.006545717 0 17570100 -0.0065457196 -0.0065457196 7.5955953e-07 3.4520096e-06 1.6633333e-06 -2.8366643e-06 -0.0065457196 0 17570200 -0.0065457221 -0.0065457221 7.4382305e-07 3.3748978e-06 1.6264869e-06 -2.7699156e-06 -0.0065457221 0 17570300 -0.0065457246 -0.0065457246 7.2845114e-07 3.3001332e-06 1.5907418e-06 -2.7055216e-06 -0.0065457246 0 17570400 -0.006545727 -0.006545727 7.1343873e-07 3.2276339e-06 1.556061e-06 -2.6433787e-06 -0.006545727 0 17570500 -0.0065457294 -0.0065457294 6.987805e-07 3.1573214e-06 1.5224087e-06 -2.5833886e-06 -0.0065457294 0 17570600 -0.0065457317 -0.0065457317 6.8447083e-07 3.0891201e-06 1.4897504e-06 -2.525458e-06 -0.0065457317 0 17570700 -0.006545734 -0.006545734 6.7050388e-07 3.0229571e-06 1.4580531e-06 -2.4694985e-06 -0.006545734 0 17570800 -0.0065457362 -0.0065457362 6.5687364e-07 2.9587625e-06 1.4272845e-06 -2.4154261e-06 -0.0065457362 0 17570900 -0.0065457384 -0.0065457384 6.4357391e-07 2.8964686e-06 1.3974139e-06 -2.3631609e-06 -0.0065457384 0 17571000 -0.0065457405 -0.0065457405 6.3059842e-07 2.8360108e-06 1.3684115e-06 -2.312627e-06 -0.0065457405 0 17571100 -0.0065457426 -0.0065457426 6.1794077e-07 2.7773264e-06 1.3402483e-06 -2.2637524e-06 -0.0065457426 0 17571200 -0.0065457447 -0.0065457447 6.0559451e-07 2.7203552e-06 1.3128968e-06 -2.2164685e-06 -0.0065457447 0 17571300 -0.0065457467 -0.0065457467 5.9355314e-07 2.6650393e-06 1.2863302e-06 -2.1707101e-06 -0.0065457467 0 17571400 -0.0065457487 -0.0065457487 5.8181015e-07 2.611323e-06 1.2605225e-06 -2.1264151e-06 -0.0065457487 0 17571500 -0.0065457506 -0.0065457506 5.70359e-07 2.5591524e-06 1.235449e-06 -2.0835244e-06 -0.0065457506 0 17571600 -0.0065457525 -0.0065457525 5.5919319e-07 2.5084758e-06 1.2110855e-06 -2.0419818e-06 -0.0065457525 0 17571700 -0.0065457544 -0.0065457544 5.4830621e-07 2.4592432e-06 1.187409e-06 -2.0017336e-06 -0.0065457544 0 17571800 -0.0065457563 -0.0065457563 5.3769164e-07 2.4114067e-06 1.1643969e-06 -1.9627286e-06 -0.0065457563 0 17571900 -0.0065457581 -0.0065457581 5.2734306e-07 2.3649198e-06 1.1420277e-06 -1.9249184e-06 -0.0065457581 0 17572000 -0.0065457599 -0.0065457599 5.1725414e-07 2.319738e-06 1.1202806e-06 -1.8882562e-06 -0.0065457599 0 17572100 -0.0065457616 -0.0065457616 5.0741861e-07 2.2758183e-06 1.0991355e-06 -1.8526979e-06 -0.0065457616 0 17572200 -0.0065457633 -0.0065457633 4.9783028e-07 2.2331191e-06 1.0785728e-06 -1.8182011e-06 -0.0065457633 0 17572300 -0.006545765 -0.006545765 4.8848304e-07 2.1916005e-06 1.058574e-06 -1.7847255e-06 -0.006545765 0 17572400 -0.0065457667 -0.0065457667 4.7937088e-07 2.1512241e-06 1.0391209e-06 -1.7522324e-06 -0.0065457667 0 17572500 -0.0065457684 -0.0065457684 4.7048787e-07 2.1119526e-06 1.0201961e-06 -1.7206851e-06 -0.0065457684 0 17572600 -0.00654577 -0.00654577 4.6182819e-07 2.0737502e-06 1.0017827e-06 -1.6900483e-06 -0.00654577 0 17572700 -0.0065457716 -0.0065457716 4.5338613e-07 2.0365824e-06 9.8386443e-07 -1.6602884e-06 -0.0065457716 0 17572800 -0.0065457732 -0.0065457732 4.4515606e-07 2.0004158e-06 9.6642559e-07 -1.6313732e-06 -0.0065457732 0 17572900 -0.0065457747 -0.0065457747 4.3713249e-07 1.9652184e-06 9.4945104e-07 -1.6032719e-06 -0.0065457747 0 17573000 -0.0065457763 -0.0065457763 4.2931002e-07 1.9309591e-06 9.3292613e-07 -1.5759551e-06 -0.0065457763 0 17573100 -0.0065457778 -0.0065457778 4.2168335e-07 1.897608e-06 9.1683671e-07 -1.5493946e-06 -0.0065457778 0 17573200 -0.0065457793 -0.0065457793 4.1424733e-07 1.8651363e-06 9.0116911e-07 -1.5235634e-06 -0.0065457793 0 17573300 -0.0065457807 -0.0065457807 4.0699688e-07 1.8335161e-06 8.8591019e-07 -1.4984356e-06 -0.0065457807 0 17573400 -0.0065457822 -0.0065457822 3.9992706e-07 1.8027206e-06 8.7104718e-07 -1.4739866e-06 -0.0065457822 0 17573500 -0.0065457836 -0.0065457836 3.9303304e-07 1.7727238e-06 8.5656779e-07 -1.4501925e-06 -0.0065457836 0 17573600 -0.006545785 -0.006545785 3.8631009e-07 1.7435008e-06 8.4246013e-07 -1.4270306e-06 -0.006545785 0 17573700 -0.0065457864 -0.0065457864 3.7975362e-07 1.7150273e-06 8.2871275e-07 -1.4044792e-06 -0.0065457864 0 17573800 -0.0065457878 -0.0065457878 3.7335911e-07 1.6872801e-06 8.1531454e-07 -1.3825173e-06 -0.0065457878 0 17573900 -0.0065457892 -0.0065457892 3.6712217e-07 1.6602366e-06 8.0225477e-07 -1.3611249e-06 -0.0065457892 0 17574000 -0.0065457905 -0.0065457905 3.6103853e-07 1.6338751e-06 7.8952312e-07 -1.3402826e-06 -0.0065457905 0 17574100 -0.0065457918 -0.0065457918 3.5510402e-07 1.6081746e-06 7.7710958e-07 -1.3199721e-06 -0.0065457918 0 17574200 -0.0065457931 -0.0065457931 3.4931457e-07 1.5831149e-06 7.6500448e-07 -1.3001757e-06 -0.0065457931 0 17574300 -0.0065457944 -0.0065457944 3.4366621e-07 1.5586763e-06 7.5319848e-07 -1.2808761e-06 -0.0065457944 0 17574400 -0.0065457957 -0.0065457957 3.3815508e-07 1.5348399e-06 7.4168254e-07 -1.2620572e-06 -0.0065457957 0 17574500 -0.006545797 -0.006545797 3.3277745e-07 1.5115876e-06 7.3044796e-07 -1.2437032e-06 -0.006545797 0 17574600 -0.0065457982 -0.0065457982 3.2752963e-07 1.4889015e-06 7.1948629e-07 -1.2257989e-06 -0.0065457982 0 17574700 -0.0065457995 -0.0065457995 3.2240807e-07 1.4667648e-06 7.0878938e-07 -1.2083299e-06 -0.0065457995 0 17574800 -0.0065458007 -0.0065458007 3.1740931e-07 1.4451608e-06 6.9834934e-07 -1.1912822e-06 -0.0065458007 0 17574900 -0.0065458019 -0.0065458019 3.1252998e-07 1.4240738e-06 6.8815857e-07 -1.1746424e-06 -0.0065458019 0 17575000 -0.0065458031 -0.0065458031 3.0776678e-07 1.4034882e-06 6.7820967e-07 -1.1583975e-06 -0.0065458031 0 17575100 -0.0065458043 -0.0065458043 3.0311655e-07 1.3833892e-06 6.6849553e-07 -1.1425351e-06 -0.0065458043 0 17575200 -0.0065458055 -0.0065458055 2.9857617e-07 1.3637624e-06 6.5900925e-07 -1.1270432e-06 -0.0065458055 0 17575300 -0.0065458066 -0.0065458066 2.9414263e-07 1.344594e-06 6.4974418e-07 -1.1119103e-06 -0.0065458066 0 17575400 -0.0065458078 -0.0065458078 2.89813e-07 1.3258705e-06 6.4069386e-07 -1.0971254e-06 -0.0065458078 0 17575500 -0.0065458089 -0.0065458089 2.8558443e-07 1.3075789e-06 6.3185206e-07 -1.0826777e-06 -0.0065458089 0 17575600 -0.00654581 -0.00654581 2.8145414e-07 1.2897066e-06 6.2321275e-07 -1.068557e-06 -0.00654581 0 17575700 -0.0065458111 -0.0065458111 2.7741944e-07 1.2722415e-06 6.1477007e-07 -1.0547533e-06 -0.0065458111 0 17575800 -0.0065458122 -0.0065458122 2.7347773e-07 1.2551719e-06 6.065184e-07 -1.0412571e-06 -0.0065458122 0 17575900 -0.0065458133 -0.0065458133 2.6962647e-07 1.2384863e-06 5.9845227e-07 -1.0280592e-06 -0.0065458133 0 17576000 -0.0065458144 -0.0065458144 2.6586317e-07 1.2221738e-06 5.9056639e-07 -1.0151506e-06 -0.0065458144 0 17576100 -0.0065458155 -0.0065458155 2.6218544e-07 1.2062236e-06 5.8285563e-07 -1.002523e-06 -0.0065458155 0 17576200 -0.0065458165 -0.0065458165 2.5859095e-07 1.1906257e-06 5.7531505e-07 -9.9016786e-07 -0.0065458165 0 17576300 -0.0065458176 -0.0065458176 2.5507744e-07 1.1753698e-06 5.6793986e-07 -9.7807737e-07 -0.0065458176 0 17576400 -0.0065458186 -0.0065458186 2.5164272e-07 1.1604465e-06 5.6072542e-07 -9.6624382e-07 -0.0065458186 0 17576500 -0.0065458196 -0.0065458196 2.4828463e-07 1.1458464e-06 5.5366721e-07 -9.5465976e-07 -0.0065458196 0 17576600 -0.0065458207 -0.0065458207 2.4500111e-07 1.1315605e-06 5.4676092e-07 -9.4331808e-07 -0.0065458207 0 17576700 -0.0065458217 -0.0065458217 2.4179015e-07 1.11758e-06 5.400023e-07 -9.3221182e-07 -0.0065458217 0 17576703 -0.0065458217 -0.0065458217 2.4169491e-07 1.1171652e-06 5.3980178e-07 -9.318822e-07 -0.0065458217 0 Loop time of 43.6549 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654555522701 -0.00654582168777 -0.00654582169779 Force two-norm initial, final = 3.72056e-05 3.16626e-06 Force max component initial, final = 3.52128e-05 7.53424e-07 Final line search alpha, max atom move = 1 7.53424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.342 | 39.342 | 39.342 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1864 | 1.1864 | 1.1864 | 0.0 | 2.72 Output | 0.019681 | 0.019681 | 0.019681 | 0.0 | 0.05 Modify | 0.067753 | 0.067753 | 0.067753 | 0.0 | 0.16 Other | | 3.039 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17576703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17576703 -0.0065436409 -0.0065436409 0.0030689736 -0.0025121483 0.0010914341 0.010627635 -0.0065436409 0 17576800 -0.0065436517 -0.0065436517 1.4182283e-06 -3.5490011e-07 6.7087518e-06 -2.0991667e-06 -0.0065436517 0 17576900 -0.0065436573 -0.0065436573 1.3762751e-06 7.0463697e-06 2.8875342e-06 -5.8050786e-06 -0.0065436573 0 17577000 -0.0065436627 -0.0065436627 1.3493338e-06 6.8688321e-06 2.7959408e-06 -5.6167716e-06 -0.0065436627 0 17577100 -0.0065436678 -0.0065436678 1.3225724e-06 6.6816275e-06 2.7217575e-06 -5.435668e-06 -0.0065436678 0 17577200 -0.0065436728 -0.0065436728 1.2960314e-06 6.5007557e-06 2.6500079e-06 -5.2626694e-06 -0.0065436728 0 17577300 -0.0065436775 -0.0065436775 1.2697482e-06 6.3260181e-06 2.5805668e-06 -5.0973403e-06 -0.0065436775 0 17577400 -0.0065436821 -0.0065436821 1.2437555e-06 6.157183e-06 2.5133552e-06 -4.9392717e-06 -0.0065436821 0 17577500 -0.0065436865 -0.0065436865 1.2180819e-06 5.9940282e-06 2.4482969e-06 -4.7880795e-06 -0.0065436865 0 17577600 -0.0065436908 -0.0065436908 1.192752e-06 5.8363404e-06 2.3853182e-06 -4.6434027e-06 -0.0065436908 0 17577700 -0.0065436949 -0.0065436949 1.167787e-06 5.6839151e-06 2.3243479e-06 -4.504902e-06 -0.0065436949 0 17577800 -0.0065436989 -0.0065436989 1.1432052e-06 5.5365563e-06 2.2653175e-06 -4.3722582e-06 -0.0065436989 0 17577900 -0.0065437027 -0.0065437027 1.1190218e-06 5.3940757e-06 2.2081606e-06 -4.2451711e-06 -0.0065437027 0 17578000 -0.0065437064 -0.0065437064 1.0952493e-06 5.2562928e-06 2.1528131e-06 -4.123358e-06 -0.0065437064 0 17578100 -0.00654371 -0.00654371 1.0718982e-06 5.1230342e-06 2.0992132e-06 -4.0065528e-06 -0.00654371 0 17578200 -0.0065437134 -0.0065437134 1.0489766e-06 4.9941334e-06 2.0473013e-06 -3.8945048e-06 -0.0065437134 0 17578300 -0.0065437168 -0.0065437168 1.026491e-06 4.8694308e-06 1.9970197e-06 -3.7869776e-06 -0.0065437168 0 17578400 -0.00654372 -0.00654372 1.0044457e-06 4.7487729e-06 1.9483129e-06 -3.6837486e-06 -0.00654372 0 17578500 -0.0065437232 -0.0065437232 9.8284396e-07 4.6320125e-06 1.9011271e-06 -3.5846077e-06 -0.0065437232 0 17578600 -0.0065437263 -0.0065437263 9.6168735e-07 4.519008e-06 1.8554107e-06 -3.4893566e-06 -0.0065437263 0 17578700 -0.0065437293 -0.0065437293 9.4097628e-07 4.4096235e-06 1.8111135e-06 -3.3978082e-06 -0.0065437293 0 17578800 -0.0065437322 -0.0065437322 9.2071005e-07 4.3037285e-06 1.7681874e-06 -3.3097857e-06 -0.0065437322 0 17578900 -0.006543735 -0.006543735 9.0088697e-07 4.2011975e-06 1.7265858e-06 -3.2251223e-06 -0.006543735 0 17579000 -0.0065437378 -0.0065437378 8.8150446e-07 4.1019099e-06 1.6862638e-06 -3.1436603e-06 -0.0065437378 0 17579100 -0.0065437404 -0.0065437404 8.6255916e-07 4.0057497e-06 1.647178e-06 -3.0652503e-06 -0.0065437404 0 17579200 -0.0065437431 -0.0065437431 8.4404701e-07 3.9126058e-06 1.6092867e-06 -2.9897515e-06 -0.0065437431 0 17579300 -0.0065437456 -0.0065437456 8.2596338e-07 3.8223708e-06 1.5725495e-06 -2.9170301e-06 -0.0065437456 0 17579400 -0.0065437481 -0.0065437481 8.0830307e-07 3.7349418e-06 1.5369274e-06 -2.84696e-06 -0.0065437481 0 17579500 -0.0065437505 -0.0065437505 7.9106047e-07 3.6502199e-06 1.5023829e-06 -2.7794215e-06 -0.0065437505 0 17579600 -0.0065437529 -0.0065437529 7.742295e-07 3.5681098e-06 1.4688798e-06 -2.7143011e-06 -0.0065437529 0 17579700 -0.0065437552 -0.0065437552 7.578038e-07 3.4885199e-06 1.4363829e-06 -2.6514915e-06 -0.0065437552 0 17579800 -0.0065437575 -0.0065437575 7.4177673e-07 3.4113622e-06 1.4048587e-06 -2.5908907e-06 -0.0065437575 0 17579900 -0.0065437597 -0.0065437597 7.2614136e-07 3.3365518e-06 1.3742746e-06 -2.5324022e-06 -0.0065437597 0 17580000 -0.0065437619 -0.0065437619 7.1089059e-07 3.2640072e-06 1.344599e-06 -2.4759344e-06 -0.0065437619 0 17580100 -0.0065437641 -0.0065437641 6.9601717e-07 3.1936499e-06 1.3158017e-06 -2.4214001e-06 -0.0065437641 0 17580200 -0.0065437662 -0.0065437662 6.8151371e-07 3.1254045e-06 1.2878536e-06 -2.3687169e-06 -0.0065437662 0 17580300 -0.0065437682 -0.0065437682 6.6737275e-07 3.0591981e-06 1.2607262e-06 -2.3178061e-06 -0.0065437682 0 17580400 -0.0065437702 -0.0065437702 6.5358671e-07 2.9949609e-06 1.2343924e-06 -2.2685933e-06 -0.0065437702 0 17580500 -0.0065437722 -0.0065437722 6.4014804e-07 2.9326256e-06 1.208826e-06 -2.2210075e-06 -0.0065437722 0 17580600 -0.0065437741 -0.0065437741 6.2704913e-07 2.8721271e-06 1.1840015e-06 -2.1749813e-06 -0.0065437741 0 17580700 -0.0065437761 -0.0065437761 6.1428239e-07 2.8134032e-06 1.1598946e-06 -2.1304506e-06 -0.0065437761 0 17580800 -0.0065437779 -0.0065437779 6.0184027e-07 2.7563937e-06 1.1364815e-06 -2.0873544e-06 -0.0065437779 0 17580900 -0.0065437798 -0.0065437798 5.8971521e-07 2.7010406e-06 1.1137395e-06 -2.0456344e-06 -0.0065437798 0 17581000 -0.0065437816 -0.0065437816 5.7789976e-07 2.6472882e-06 1.0916466e-06 -2.0052355e-06 -0.0065437816 0 17581100 -0.0065437834 -0.0065437834 5.6638648e-07 2.5950827e-06 1.0701816e-06 -1.9661049e-06 -0.0065437834 0 17581200 -0.0065437851 -0.0065437851 5.5516805e-07 2.5443724e-06 1.049324e-06 -1.9281922e-06 -0.0065437851 0 17581300 -0.0065437869 -0.0065437869 5.4423722e-07 2.4951074e-06 1.029054e-06 -1.8914497e-06 -0.0065437869 0 17581400 -0.0065437886 -0.0065437886 5.3358685e-07 2.4472396e-06 1.0093525e-06 -1.8558316e-06 -0.0065437886 0 17581500 -0.0065437902 -0.0065437902 5.2320988e-07 2.4007228e-06 9.9020118e-07 -1.8212944e-06 -0.0065437902 0 17581600 -0.0065437919 -0.0065437919 5.1309935e-07 2.3555123e-06 9.7158219e-07 -1.7877964e-06 -0.0065437919 0 17581700 -0.0065437935 -0.0065437935 5.0324847e-07 2.311565e-06 9.5347839e-07 -1.755298e-06 -0.0065437935 0 17581800 -0.0065437951 -0.0065437951 4.9365051e-07 2.2688395e-06 9.3587321e-07 -1.7237612e-06 -0.0065437951 0 17581900 -0.0065437967 -0.0065437967 4.8429888e-07 2.2272958e-06 9.1875063e-07 -1.6931498e-06 -0.0065437967 0 17582000 -0.0065437982 -0.0065437982 4.7518714e-07 2.1868954e-06 9.0209524e-07 -1.6634293e-06 -0.0065437982 0 17582100 -0.0065437998 -0.0065437998 4.6630894e-07 2.1476011e-06 8.8589212e-07 -1.6345664e-06 -0.0065437998 0 17582200 -0.0065438013 -0.0065438013 4.576581e-07 2.109377e-06 8.7012687e-07 -1.6065296e-06 -0.0065438013 0 17582300 -0.0065438028 -0.0065438028 4.4922853e-07 2.0721886e-06 8.5478559e-07 -1.5792886e-06 -0.0065438028 0 17582400 -0.0065438043 -0.0065438043 4.4101429e-07 2.0360025e-06 8.3985485e-07 -1.5528145e-06 -0.0065438043 0 17582500 -0.0065438057 -0.0065438057 4.330096e-07 2.0007866e-06 8.2532171e-07 -1.5270796e-06 -0.0065438057 0 17582600 -0.0065438072 -0.0065438072 4.2520876e-07 1.9665099e-06 8.1117364e-07 -1.5020572e-06 -0.0065438072 0 17582700 -0.0065438086 -0.0065438086 4.1760625e-07 1.9331423e-06 7.9739856e-07 -1.4777222e-06 -0.0065438086 0 17582800 -0.00654381 -0.00654381 4.1019663e-07 1.9006551e-06 7.8398476e-07 -1.45405e-06 -0.00654381 0 17582900 -0.0065438114 -0.0065438114 4.0297465e-07 1.8690203e-06 7.70921e-07 -1.4310173e-06 -0.0065438114 0 17583000 -0.0065438128 -0.0065438128 3.9593515e-07 1.838211e-06 7.5819636e-07 -1.408602e-06 -0.0065438128 0 17583100 -0.0065438141 -0.0065438141 3.8907311e-07 1.8082014e-06 7.4580032e-07 -1.3867824e-06 -0.0065438141 0 17583200 -0.0065438155 -0.0065438155 3.8238364e-07 1.7789663e-06 7.3372272e-07 -1.3655381e-06 -0.0065438155 0 17583300 -0.0065438168 -0.0065438168 3.7586195e-07 1.7504815e-06 7.2195373e-07 -1.3448494e-06 -0.0065438168 0 17583400 -0.0065438181 -0.0065438181 3.6950342e-07 1.7227237e-06 7.1048386e-07 -1.3246973e-06 -0.0065438181 0 17583500 -0.0065438194 -0.0065438194 3.6330351e-07 1.6956703e-06 6.9930393e-07 -1.3050637e-06 -0.0065438194 0 17583600 -0.0065438207 -0.0065438207 3.5725782e-07 1.6692996e-06 6.8840508e-07 -1.2859312e-06 -0.0065438207 0 17583700 -0.0065438219 -0.0065438219 3.5136206e-07 1.6435905e-06 6.7777875e-07 -1.2672831e-06 -0.0065438219 0 17583800 -0.0065438232 -0.0065438232 3.4561206e-07 1.6185228e-06 6.6741667e-07 -1.2491032e-06 -0.0065438232 0 17583900 -0.0065438244 -0.0065438244 3.4000375e-07 1.5940767e-06 6.5731081e-07 -1.2313763e-06 -0.0065438244 0 17584000 -0.0065438257 -0.0065438257 3.345332e-07 1.5702334e-06 6.4745347e-07 -1.2140873e-06 -0.0065438257 0 17584100 -0.0065438269 -0.0065438269 3.2919656e-07 1.5469746e-06 6.3783716e-07 -1.1972221e-06 -0.0065438269 0 17584200 -0.0065438281 -0.0065438281 3.239901e-07 1.5242826e-06 6.2845464e-07 -1.180767e-06 -0.0065438281 0 17584300 -0.0065438293 -0.0065438293 3.1891017e-07 1.5021403e-06 6.1929893e-07 -1.1647087e-06 -0.0065438293 0 17584400 -0.0065438305 -0.0065438305 3.1395326e-07 1.4805312e-06 6.1036328e-07 -1.1490347e-06 -0.0065438305 0 17584500 -0.0065438316 -0.0065438316 3.0911594e-07 1.4594393e-06 6.0164116e-07 -1.1337326e-06 -0.0065438316 0 17584600 -0.0065438328 -0.0065438328 3.0439486e-07 1.4388492e-06 5.9312624e-07 -1.1187908e-06 -0.0065438328 0 17584700 -0.0065438339 -0.0065438339 2.997868e-07 1.418746e-06 5.8481244e-07 -1.104198e-06 -0.0065438339 0 17584800 -0.0065438351 -0.0065438351 2.9528861e-07 1.3991153e-06 5.7669381e-07 -1.0899433e-06 -0.0065438351 0 17584900 -0.0065438362 -0.0065438362 2.9089722e-07 1.3799432e-06 5.6876466e-07 -1.0760162e-06 -0.0065438362 0 17585000 -0.0065438373 -0.0065438373 2.8660967e-07 1.3612161e-06 5.6101946e-07 -1.0624066e-06 -0.0065438373 0 17585100 -0.0065438384 -0.0065438384 2.8242308e-07 1.3429212e-06 5.5345286e-07 -1.0491048e-06 -0.0065438384 0 17585200 -0.0065438395 -0.0065438395 2.7833465e-07 1.3250457e-06 5.4605969e-07 -1.0361015e-06 -0.0065438395 0 17585300 -0.0065438406 -0.0065438406 2.7434164e-07 1.3075776e-06 5.3883493e-07 -1.0233876e-06 -0.0065438406 0 17585400 -0.0065438417 -0.0065438417 2.7044144e-07 1.2905049e-06 5.3177378e-07 -1.0109544e-06 -0.0065438417 0 17585500 -0.0065438427 -0.0065438427 2.6663146e-07 1.2738164e-06 5.248715e-07 -9.9879355e-07 -0.0065438427 0 17585600 -0.0065438438 -0.0065438438 2.6290922e-07 1.257501e-06 5.1812357e-07 -9.8689695e-07 -0.0065438438 0 17585700 -0.0065438448 -0.0065438448 2.5927231e-07 1.2415481e-06 5.1152564e-07 -9.7525681e-07 -0.0065438448 0 17585800 -0.0065438459 -0.0065438459 2.5571836e-07 1.2259473e-06 5.050734e-07 -9.638656e-07 -0.0065438459 0 17585900 -0.0065438469 -0.0065438469 2.522451e-07 1.2106886e-06 4.9876277e-07 -9.5271606e-07 -0.0065438469 0 17586000 -0.0065438479 -0.0065438479 2.4885033e-07 1.1957624e-06 4.9258978e-07 -9.4180118e-07 -0.0065438479 0 17586100 -0.0065438489 -0.0065438489 2.455319e-07 1.1811593e-06 4.8655056e-07 -9.3111419e-07 -0.0065438489 0 17586200 -0.0065438499 -0.0065438499 2.4228771e-07 1.1668703e-06 4.8064137e-07 -9.2064856e-07 -0.0065438499 0 17586300 -0.0065438509 -0.0065438509 2.3911576e-07 1.1528867e-06 4.7485861e-07 -9.10398e-07 -0.0065438509 0 17586400 -0.0065438519 -0.0065438519 2.3601407e-07 1.1391998e-06 4.6919878e-07 -9.003564e-07 -0.0065438519 0 17586500 -0.0065438529 -0.0065438529 2.3298073e-07 1.1258016e-06 4.6365849e-07 -8.905179e-07 -0.0065438529 0 17586600 -0.0065438539 -0.0065438539 2.300139e-07 1.1126841e-06 4.5823445e-07 -8.8087681e-07 -0.0065438539 0 17586700 -0.0065438548 -0.0065438548 2.2711177e-07 1.0998395e-06 4.5292348e-07 -8.7142762e-07 -0.0065438548 0 17586703 -0.0065438549 -0.0065438549 2.270257e-07 1.0994583e-06 4.5276587e-07 -8.7114705e-07 -0.0065438549 0 Loop time of 43.8663 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654364090023 -0.00654385484937 -0.00654385485896 Force two-norm initial, final = 3.00596e-05 3.09578e-06 Force max component initial, final = 2.81117e-05 7.03236e-07 Final line search alpha, max atom move = 1 7.03236e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.935 | 39.935 | 39.935 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84376 | 0.84376 | 0.84376 | 0.0 | 1.92 Output | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.25 Other | | 2.955 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17586703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17586703 -0.0065419663 -0.0065419663 0.0027080924 -0.0012100827 0.00085147903 0.0084828808 -0.0065419663 0 17586800 -0.0065419731 -0.0065419731 1.2403392e-06 1.2841501e-06 3.8940796e-06 -1.457212e-06 -0.0065419731 0 17586900 -0.0065419768 -0.0065419768 1.202772e-06 5.7694414e-06 2.149181e-06 -4.3103063e-06 -0.0065419768 0 17587000 -0.0065419805 -0.0065419805 1.1768133e-06 5.62733e-06 2.086356e-06 -4.1832461e-06 -0.0065419805 0 17587100 -0.0065419839 -0.0065419839 1.1513062e-06 5.4810193e-06 2.0334117e-06 -4.0605123e-06 -0.0065419839 0 17587200 -0.0065419873 -0.0065419873 1.1262607e-06 5.339527e-06 1.9821621e-06 -3.942907e-06 -0.0065419873 0 17587300 -0.0065419906 -0.0065419906 1.1016849e-06 5.2026989e-06 1.9325269e-06 -3.830171e-06 -0.0065419906 0 17587400 -0.0065419938 -0.0065419938 1.077585e-06 5.0703636e-06 1.8844514e-06 -3.72206e-06 -0.0065419938 0 17587500 -0.0065419968 -0.0065419968 1.0539653e-06 4.9423566e-06 1.837883e-06 -3.6183438e-06 -0.0065419968 0 17587600 -0.0065419998 -0.0065419998 1.0308285e-06 4.8185199e-06 1.792771e-06 -3.5188053e-06 -0.0065419998 0 17587700 -0.0065420027 -0.0065420027 1.008176e-06 4.6987017e-06 1.7490662e-06 -3.4232399e-06 -0.0065420027 0 17587800 -0.0065420055 -0.0065420055 9.8600764e-07 4.5827563e-06 1.7067211e-06 -3.3314545e-06 -0.0065420055 0 17587900 -0.0065420082 -0.0065420082 9.6432232e-07 4.4705436e-06 1.66569e-06 -3.2432666e-06 -0.0065420082 0 17588000 -0.0065420109 -0.0065420109 9.4311782e-07 4.361929e-06 1.6259286e-06 -3.1585042e-06 -0.0065420109 0 17588100 -0.0065420134 -0.0065420134 9.2239099e-07 4.2567833e-06 1.5873942e-06 -3.0770045e-06 -0.0065420134 0 17588200 -0.0065420159 -0.0065420159 9.0213788e-07 4.154982e-06 1.5500455e-06 -2.9986139e-06 -0.0065420159 0 17588300 -0.0065420184 -0.0065420184 8.8235384e-07 4.0564057e-06 1.5138427e-06 -2.923187e-06 -0.0065420184 0 17588400 -0.0065420208 -0.0065420208 8.6303357e-07 3.9609396e-06 1.4787474e-06 -2.8505863e-06 -0.0065420208 0 17588500 -0.0065420231 -0.0065420231 8.4417124e-07 3.8684732e-06 1.4447224e-06 -2.7806819e-06 -0.0065420231 0 17588600 -0.0065420254 -0.0065420254 8.2576053e-07 3.7789004e-06 1.4117318e-06 -2.7133506e-06 -0.0065420254 0 17588700 -0.0065420276 -0.0065420276 8.0779471e-07 3.6921189e-06 1.379741e-06 -2.6484758e-06 -0.0065420276 0 17588800 -0.0065420298 -0.0065420298 7.9026672e-07 3.6080306e-06 1.3487166e-06 -2.5859471e-06 -0.0065420298 0 17588900 -0.0065420319 -0.0065420319 7.7316919e-07 3.526541e-06 1.3186264e-06 -2.5256598e-06 -0.0065420319 0 17589000 -0.006542034 -0.006542034 7.5649451e-07 3.4475591e-06 1.2894391e-06 -2.4675147e-06 -0.006542034 0 17589100 -0.006542036 -0.006542036 7.4023487e-07 3.3709976e-06 1.2611248e-06 -2.4114178e-06 -0.006542036 0 17589200 -0.006542038 -0.006542038 7.2438229e-07 3.2967722e-06 1.2336544e-06 -2.3572797e-06 -0.006542038 0 17589300 -0.0065420399 -0.0065420399 7.0892869e-07 3.224802e-06 1.2069999e-06 -2.3050158e-06 -0.0065420399 0 17589400 -0.0065420418 -0.0065420418 6.9386588e-07 3.155009e-06 1.1811341e-06 -2.2545455e-06 -0.0065420418 0 17589500 -0.0065420437 -0.0065420437 6.7918563e-07 3.0873182e-06 1.1560312e-06 -2.2057924e-06 -0.0065420437 0 17589600 -0.0065420456 -0.0065420456 6.6487965e-07 3.0216573e-06 1.1316657e-06 -2.158684e-06 -0.0065420456 0 17589700 -0.0065420474 -0.0065420474 6.5093968e-07 2.9579568e-06 1.1080134e-06 -2.1131512e-06 -0.0065420474 0 17589800 -0.0065420491 -0.0065420491 6.3735742e-07 2.8961498e-06 1.0850508e-06 -2.0691283e-06 -0.0065420491 0 17589900 -0.0065420509 -0.0065420509 6.2412464e-07 2.8361717e-06 1.0627552e-06 -2.026553e-06 -0.0065420509 0 17590000 -0.0065420526 -0.0065420526 6.1123315e-07 2.7779605e-06 1.0411048e-06 -1.9853659e-06 -0.0065420526 0 17590100 -0.0065420543 -0.0065420543 5.9867482e-07 2.7214564e-06 1.0200783e-06 -1.9455103e-06 -0.0065420543 0 17590200 -0.006542056 -0.006542056 5.8644159e-07 2.6666017e-06 9.9965549e-07 -1.9069324e-06 -0.006542056 0 17590300 -0.0065420576 -0.0065420576 5.745255e-07 2.613341e-06 9.7981655e-07 -1.869581e-06 -0.0065420576 0 17590400 -0.0065420592 -0.0065420592 5.6291869e-07 2.5616207e-06 9.6054251e-07 -1.8334071e-06 -0.0065420592 0 17590500 -0.0065420608 -0.0065420608 5.5161339e-07 2.5113894e-06 9.4181501e-07 -1.7983642e-06 -0.0065420608 0 17590600 -0.0065420624 -0.0065420624 5.4060195e-07 2.4625973e-06 9.236163e-07 -1.7644078e-06 -0.0065420624 0 17590700 -0.0065420639 -0.0065420639 5.2987687e-07 2.4151967e-06 9.0592932e-07 -1.7314955e-06 -0.0065420639 0 17590800 -0.0065420654 -0.0065420654 5.1943072e-07 2.3691415e-06 8.887375e-07 -1.6995868e-06 -0.0065420654 0 17590900 -0.0065420669 -0.0065420669 5.0925627e-07 2.3243871e-06 8.7202491e-07 -1.6686432e-06 -0.0065420669 0 17591000 -0.0065420684 -0.0065420684 4.9934636e-07 2.2808908e-06 8.5577614e-07 -1.6386278e-06 -0.0065420684 0 17591100 -0.0065420699 -0.0065420699 4.8969401e-07 2.2386111e-06 8.3997631e-07 -1.6095054e-06 -0.0065420699 0 17591200 -0.0065420713 -0.0065420713 4.8029235e-07 2.1975083e-06 8.2461106e-07 -1.5812423e-06 -0.0065420713 0 17591300 -0.0065420727 -0.0065420727 4.7113471e-07 2.157544e-06 8.0966652e-07 -1.5538064e-06 -0.0065420727 0 17591400 -0.0065420741 -0.0065420741 4.6221449e-07 2.1186812e-06 7.9512929e-07 -1.527167e-06 -0.0065420741 0 17591500 -0.0065420755 -0.0065420755 4.5352528e-07 2.080884e-06 7.8098643e-07 -1.5012946e-06 -0.0065420755 0 17591600 -0.0065420769 -0.0065420769 4.450608e-07 2.044118e-06 7.6722545e-07 -1.4761611e-06 -0.0065420769 0 17591700 -0.0065420782 -0.0065420782 4.3681492e-07 2.0083501e-06 7.5383427e-07 -1.4517396e-06 -0.0065420782 0 17591800 -0.0065420796 -0.0065420796 4.2878167e-07 1.9735481e-06 7.4080125e-07 -1.4280043e-06 -0.0065420796 0 17591900 -0.0065420809 -0.0065420809 4.2095517e-07 1.9396811e-06 7.281151e-07 -1.4049307e-06 -0.0065420809 0 17592000 -0.0065420822 -0.0065420822 4.1332973e-07 1.9067192e-06 7.1576495e-07 -1.3824949e-06 -0.0065420822 0 17592100 -0.0065420835 -0.0065420835 4.0589981e-07 1.8746337e-06 7.0374032e-07 -1.3606745e-06 -0.0065420835 0 17592200 -0.0065420848 -0.0065420848 3.9865997e-07 1.8433967e-06 6.9203101e-07 -1.3394478e-06 -0.0065420848 0 17592300 -0.006542086 -0.006542086 3.9160493e-07 1.8129814e-06 6.8062724e-07 -1.3187939e-06 -0.006542086 0 17592400 -0.0065420873 -0.0065420873 3.8472954e-07 1.7833619e-06 6.6951952e-07 -1.2986928e-06 -0.0065420873 0 17592500 -0.0065420885 -0.0065420885 3.7802879e-07 1.7545133e-06 6.586987e-07 -1.2791256e-06 -0.0065420885 0 17592600 -0.0065420897 -0.0065420897 3.7149779e-07 1.7264113e-06 6.4815592e-07 -1.2600739e-06 -0.0065420897 0 17592700 -0.0065420909 -0.0065420909 3.651318e-07 1.6990327e-06 6.3788264e-07 -1.2415199e-06 -0.0065420909 0 17592800 -0.0065420921 -0.0065420921 3.5892618e-07 1.672355e-06 6.2787056e-07 -1.223447e-06 -0.0065420921 0 17592900 -0.0065420933 -0.0065420933 3.5287645e-07 1.6463564e-06 6.1811174e-07 -1.2058388e-06 -0.0065420933 0 17593000 -0.0065420945 -0.0065420945 3.4697822e-07 1.621016e-06 6.0859843e-07 -1.1886798e-06 -0.0065420945 0 17593100 -0.0065420957 -0.0065420957 3.4122723e-07 1.5963135e-06 5.9932316e-07 -1.1719549e-06 -0.0065420957 0 17593200 -0.0065420968 -0.0065420968 3.3561934e-07 1.5722293e-06 5.9027873e-07 -1.15565e-06 -0.0065420968 0 17593300 -0.006542098 -0.006542098 3.3015054e-07 1.5487445e-06 5.8145817e-07 -1.1397511e-06 -0.006542098 0 17593400 -0.0065420991 -0.0065420991 3.2481691e-07 1.5258409e-06 5.7285471e-07 -1.1242449e-06 -0.0065420991 0 17593500 -0.0065421002 -0.0065421002 3.1961465e-07 1.5035008e-06 5.6446187e-07 -1.1091187e-06 -0.0065421002 0 17593600 -0.0065421013 -0.0065421013 3.1454005e-07 1.4817071e-06 5.5627331e-07 -1.0943603e-06 -0.0065421013 0 17593700 -0.0065421024 -0.0065421024 3.0958955e-07 1.4604434e-06 5.4828296e-07 -1.0799577e-06 -0.0065421024 0 17593800 -0.0065421035 -0.0065421035 3.0475963e-07 1.4396937e-06 5.4048489e-07 -1.0658997e-06 -0.0065421035 0 17593900 -0.0065421046 -0.0065421046 3.0004693e-07 1.4194427e-06 5.3287345e-07 -1.0521753e-06 -0.0065421046 0 17594000 -0.0065421057 -0.0065421057 2.9544814e-07 1.3996754e-06 5.2544309e-07 -1.0387741e-06 -0.0065421057 0 17594100 -0.0065421067 -0.0065421067 2.9096007e-07 1.3803775e-06 5.1818849e-07 -1.0256858e-06 -0.0065421067 0 17594200 -0.0065421078 -0.0065421078 2.8657962e-07 1.3615351e-06 5.1110448e-07 -1.0129007e-06 -0.0065421078 0 17594300 -0.0065421088 -0.0065421088 2.8230378e-07 1.3431347e-06 5.0418608e-07 -1.0004094e-06 -0.0065421088 0 17594400 -0.0065421099 -0.0065421099 2.7812961e-07 1.3251633e-06 4.9742846e-07 -9.8820296e-07 -0.0065421099 0 17594500 -0.0065421109 -0.0065421109 2.7405428e-07 1.3076084e-06 4.9082696e-07 -9.7627253e-07 -0.0065421109 0 17594600 -0.0065421119 -0.0065421119 2.7007502e-07 1.2904578e-06 4.8437703e-07 -9.6460976e-07 -0.0065421119 0 17594700 -0.0065421129 -0.0065421129 2.6618918e-07 1.2736998e-06 4.7807433e-07 -9.5320653e-07 -0.0065421129 0 17594800 -0.0065421139 -0.0065421139 2.6239414e-07 1.2573229e-06 4.7191461e-07 -9.4205505e-07 -0.0065421139 0 17594900 -0.0065421149 -0.0065421149 2.5868737e-07 1.2413161e-06 4.6589377e-07 -9.3114779e-07 -0.0065421149 0 17595000 -0.0065421159 -0.0065421159 2.5506643e-07 1.2256689e-06 4.6000786e-07 -9.2047747e-07 -0.0065421159 0 17595100 -0.0065421169 -0.0065421169 2.5152895e-07 1.2103709e-06 4.5425304e-07 -9.1003711e-07 -0.0065421169 0 17595200 -0.0065421179 -0.0065421179 2.4807262e-07 1.1954122e-06 4.4862559e-07 -8.9981991e-07 -0.0065421179 0 17595300 -0.0065421188 -0.0065421188 2.446952e-07 1.1807831e-06 4.4312191e-07 -8.8981937e-07 -0.0065421188 0 17595400 -0.0065421198 -0.0065421198 2.4139451e-07 1.1664742e-06 4.3773852e-07 -8.8002922e-07 -0.0065421198 0 17595500 -0.0065421208 -0.0065421208 2.3816845e-07 1.1524766e-06 4.3247207e-07 -8.7044335e-07 -0.0065421208 0 17595600 -0.0065421217 -0.0065421217 2.3501497e-07 1.1387815e-06 4.2731926e-07 -8.6105589e-07 -0.0065421217 0 17595643 -0.0065421221 -0.0065421221 2.3371167e-07 1.1331178e-06 4.2518822e-07 -8.5717096e-07 -0.0065421221 0 Loop time of 39.1405 on 1 procs for 8940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654196625189 -0.00654212208894 -0.00654212208894 Force two-norm initial, final = 2.36501e-05 3.06156e-06 Force max component initial, final = 2.24437e-05 6.71432e-07 Final line search alpha, max atom move = 0.5 3.35716e-07 Iterations, force evaluations = 8940 8941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88649 | 0.88649 | 0.88649 | 0.0 | 2.26 Output | 0.013462 | 0.013462 | 0.013462 | 0.0 | 0.03 Modify | 0.066675 | 0.066675 | 0.066675 | 0.0 | 0.17 Other | | 2.937 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17595643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17595643 -0.0065410009 -0.0065410009 0.0016209062 -0.0010404458 0.00050559393 0.0053975704 -0.0065410009 0 17595700 -0.0065410035 -0.0065410035 1.4999233e-06 -4.2955247e-05 5.4739454e-06 4.1981071e-05 -0.0065410035 0 17595800 -0.0065410058 -0.0065410058 9.0853653e-07 4.0436043e-06 1.5048538e-06 -2.8228485e-06 -0.0065410058 0 17595900 -0.0065410079 -0.0065410079 8.8815704e-07 4.0217549e-06 1.4094134e-06 -2.7666973e-06 -0.0065410079 0 17596000 -0.0065410101 -0.0065410101 8.6828357e-07 3.9253209e-06 1.3758236e-06 -2.6962937e-06 -0.0065410101 0 17596100 -0.0065410122 -0.0065410122 8.4888593e-07 3.8317572e-06 1.3434506e-06 -2.62855e-06 -0.0065410122 0 17596200 -0.0065410142 -0.0065410142 8.2995757e-07 3.7411493e-06 1.3120699e-06 -2.5633465e-06 -0.0065410142 0 17596300 -0.0065410162 -0.0065410162 8.1149146e-07 3.6533933e-06 1.2816479e-06 -2.5005667e-06 -0.0065410162 0 17596400 -0.0065410181 -0.0065410181 7.9348018e-07 3.5683886e-06 1.2521526e-06 -2.4401006e-06 -0.0065410181 0 17596500 -0.00654102 -0.00654102 7.7591604e-07 3.4860385e-06 1.2235532e-06 -2.3818437e-06 -0.00654102 0 17596600 -0.0065410219 -0.0065410219 7.5879107e-07 3.4062502e-06 1.1958201e-06 -2.325697e-06 -0.0065410219 0 17596700 -0.0065410237 -0.0065410237 7.4209713e-07 3.328934e-06 1.1689243e-06 -2.2715669e-06 -0.0065410237 0 17596800 -0.0065410254 -0.0065410254 7.2582587e-07 3.2540039e-06 1.1428382e-06 -2.2193644e-06 -0.0065410254 0 17596900 -0.0065410272 -0.0065410272 7.0996884e-07 3.1813769e-06 1.1175348e-06 -2.1690051e-06 -0.0065410272 0 17597000 -0.0065410289 -0.0065410289 6.9451751e-07 3.1109732e-06 1.0929884e-06 -2.120409e-06 -0.0065410289 0 17597100 -0.0065410306 -0.0065410306 6.7946324e-07 3.042716e-06 1.0691738e-06 -2.0735e-06 -0.0065410306 0 17597200 -0.0065410322 -0.0065410322 6.6479742e-07 2.9765313e-06 1.0460669e-06 -2.0282059e-06 -0.0065410322 0 17597300 -0.0065410338 -0.0065410338 6.505114e-07 2.9123479e-06 1.0236444e-06 -1.9844581e-06 -0.0065410338 0 17597400 -0.0065410354 -0.0065410354 6.3659652e-07 2.8500973e-06 1.0018837e-06 -1.9421915e-06 -0.0065410354 0 17597500 -0.0065410369 -0.0065410369 6.230442e-07 2.7897134e-06 9.8076308e-07 -1.9013439e-06 -0.0065410369 0 17597600 -0.0065410385 -0.0065410385 6.0984587e-07 2.7311325e-06 9.6026152e-07 -1.8618565e-06 -0.0065410385 0 17597700 -0.00654104 -0.00654104 5.9699305e-07 2.6742935e-06 9.4035873e-07 -1.823673e-06 -0.00654104 0 17597800 -0.0065410415 -0.0065410415 5.8447736e-07 2.6191372e-06 9.210351e-07 -1.7867402e-06 -0.0065410415 0 17597900 -0.0065410429 -0.0065410429 5.7229046e-07 2.5656069e-06 9.022717e-07 -1.7510072e-06 -0.0065410429 0 17598000 -0.0065410444 -0.0065410444 5.6042415e-07 2.5136476e-06 8.8405024e-07 -1.7164254e-06 -0.0065410444 0 17598100 -0.0065410458 -0.0065410458 5.4887033e-07 2.4632067e-06 8.6635309e-07 -1.6829488e-06 -0.0065410458 0 17598200 -0.0065410472 -0.0065410472 5.3762102e-07 2.4142332e-06 8.491632e-07 -1.6505334e-06 -0.0065410472 0 17598300 -0.0065410485 -0.0065410485 5.2666839e-07 2.3666782e-06 8.324641e-07 -1.6191371e-06 -0.0065410485 0 17598400 -0.0065410499 -0.0065410499 5.1600471e-07 2.3204942e-06 8.162399e-07 -1.58872e-06 -0.0065410499 0 17598500 -0.0065410512 -0.0065410512 5.0562239e-07 2.2756359e-06 8.0047523e-07 -1.5592439e-06 -0.0065410512 0 17598600 -0.0065410525 -0.0065410525 4.9551402e-07 2.2320592e-06 7.8515528e-07 -1.5306725e-06 -0.0065410525 0 17598700 -0.0065410538 -0.0065410538 4.8567228e-07 2.1897219e-06 7.7026572e-07 -1.5029708e-06 -0.0065410538 0 17598800 -0.0065410551 -0.0065410551 4.7609004e-07 2.148583e-06 7.557927e-07 -1.4761056e-06 -0.0065410551 0 17598900 -0.0065410564 -0.0065410564 4.667603e-07 2.1086033e-06 7.4172288e-07 -1.4500453e-06 -0.0065410564 0 17599000 -0.0065410576 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1.5258697e-06 5.3618582e-07 -1.0742834e-06 -0.006541078 0 17600900 -0.0065410791 -0.0065410791 3.2373632e-07 1.5026268e-06 5.279727e-07 -1.0593905e-06 -0.0065410791 0 17601000 -0.0065410801 -0.0065410801 3.1835442e-07 1.4799721e-06 5.1996653e-07 -1.0448753e-06 -0.0065410801 0 17601100 -0.0065410811 -0.0065410811 3.1310769e-07 1.4578874e-06 5.1216103e-07 -1.0307253e-06 -0.0065410811 0 17601200 -0.0065410821 -0.0065410821 3.0799228e-07 1.4363552e-06 5.0455012e-07 -1.0169285e-06 -0.0065410821 0 17601300 -0.0065410831 -0.0065410831 3.0300448e-07 1.4153588e-06 4.9712795e-07 -1.0034733e-06 -0.0065410831 0 17601400 -0.0065410841 -0.0065410841 2.9814064e-07 1.3948818e-06 4.8988881e-07 -9.9034871e-07 -0.0065410841 0 17601500 -0.0065410851 -0.0065410851 2.9339727e-07 1.3749085e-06 4.8282723e-07 -9.7754397e-07 -0.0065410851 0 17601600 -0.006541086 -0.006541086 2.8877091e-07 1.3554237e-06 4.7593788e-07 -9.6504883e-07 -0.006541086 0 17601700 -0.006541087 -0.006541087 2.8425826e-07 1.3364126e-06 4.6921564e-07 -9.5285341e-07 -0.006541087 0 17601800 -0.006541088 -0.006541088 2.798561e-07 1.317861e-06 4.6265553e-07 -9.4094821e-07 -0.006541088 0 17601900 -0.0065410889 -0.0065410889 2.7556128e-07 1.2997552e-06 4.5625273e-07 -9.2932407e-07 -0.0065410889 0 17602000 -0.0065410899 -0.0065410899 2.7137078e-07 1.2820819e-06 4.5000262e-07 -9.1797214e-07 -0.0065410899 0 17602100 -0.0065410908 -0.0065410908 2.6728165e-07 1.2648282e-06 4.4390069e-07 -9.0688395e-07 -0.0065410908 0 17602200 -0.0065410917 -0.0065410917 2.6329102e-07 1.2479818e-06 4.3794259e-07 -8.960513e-07 -0.0065410917 0 17602300 -0.0065410927 -0.0065410927 2.5939611e-07 1.2315305e-06 4.321241e-07 -8.8546632e-07 -0.0065410927 0 17602400 -0.0065410936 -0.0065410936 2.5559422e-07 1.2154629e-06 4.2644117e-07 -8.7512141e-07 -0.0065410936 0 17602500 -0.0065410945 -0.0065410945 2.5188274e-07 1.1997676e-06 4.2088984e-07 -8.6500925e-07 -0.0065410945 0 17602600 -0.0065410954 -0.0065410954 2.4825913e-07 1.1844338e-06 4.154663e-07 -8.5512276e-07 -0.0065410954 0 17602700 -0.0065410963 -0.0065410963 2.4472091e-07 1.169451e-06 4.1016686e-07 -8.4545516e-07 -0.0065410963 0 17602800 -0.0065410972 -0.0065410972 2.4126571e-07 1.154809e-06 4.0498795e-07 -8.3599986e-07 -0.0065410972 0 17602900 -0.006541098 -0.006541098 2.378912e-07 1.140498e-06 3.9992612e-07 -8.2675053e-07 -0.006541098 0 17603000 -0.0065410989 -0.0065410989 2.3459511e-07 1.1265084e-06 3.9497801e-07 -8.1770108e-07 -0.0065410989 0 17603100 -0.0065410998 -0.0065410998 2.3137528e-07 1.1128311e-06 3.9014038e-07 -8.088456e-07 -0.0065410998 0 17603200 -0.0065411007 -0.0065411007 2.2822958e-07 1.099457e-06 3.8541011e-07 -8.0017839e-07 -0.0065411007 0 17603300 -0.0065411015 -0.0065411015 2.2515596e-07 1.0863777e-06 3.8078415e-07 -7.9169396e-07 -0.0065411015 0 17603400 -0.0065411024 -0.0065411024 2.2215241e-07 1.0735847e-06 3.7625956e-07 -7.8338704e-07 -0.0065411024 0 17603500 -0.0065411032 -0.0065411032 2.1921701e-07 1.06107e-06 3.7183352e-07 -7.7525246e-07 -0.0065411032 0 17603600 -0.0065411041 -0.0065411041 2.1634786e-07 1.0488257e-06 3.6750323e-07 -7.6728531e-07 -0.0065411041 0 17603700 -0.0065411049 -0.0065411049 2.1354315e-07 1.0368442e-06 3.6326604e-07 -7.5948081e-07 -0.0065411049 0 17603800 -0.0065411057 -0.0065411057 2.1080113e-07 1.0251183e-06 3.5911939e-07 -7.5183432e-07 -0.0065411057 0 17603900 -0.0065411066 -0.0065411066 2.0812004e-07 1.0136408e-06 3.5506073e-07 -7.4434143e-07 -0.0065411066 0 17604000 -0.0065411074 -0.0065411074 2.0549825e-07 1.0024049e-06 3.5108767e-07 -7.3699779e-07 -0.0065411074 0 17604100 -0.0065411082 -0.0065411082 2.0293413e-07 9.9140381e-07 3.4719783e-07 -7.2979925e-07 -0.0065411082 0 17604200 -0.006541109 -0.006541109 2.0042613e-07 9.8063117e-07 3.4338898e-07 -7.2274178e-07 -0.006541109 0 17604300 -0.0065411098 -0.0065411098 1.9797269e-07 9.7008073e-07 3.3965886e-07 -7.1582151e-07 -0.0065411098 0 17604400 -0.0065411106 -0.0065411106 1.9557237e-07 9.5974641e-07 3.3600535e-07 -7.0903464e-07 -0.0065411106 0 17604500 -0.0065411114 -0.0065411114 1.9322374e-07 9.4962236e-07 3.3242641e-07 -7.0237754e-07 -0.0065411114 0 17604600 -0.0065411122 -0.0065411122 1.9092539e-07 9.3970289e-07 3.2891999e-07 -6.9584672e-07 -0.0065411122 0 17604700 -0.006541113 -0.006541113 1.8867598e-07 9.299825e-07 3.2548417e-07 -6.8943874e-07 -0.006541113 0 17604800 -0.0065411138 -0.0065411138 1.8647421e-07 9.2045587e-07 3.2211707e-07 -6.8315031e-07 -0.0065411138 0 17604900 -0.0065411145 -0.0065411145 1.8431879e-07 9.1111779e-07 3.1881682e-07 -6.7697826e-07 -0.0065411145 0 17605000 -0.0065411153 -0.0065411153 1.822085e-07 9.0196329e-07 3.155817e-07 -6.709195e-07 -0.0065411153 0 17605100 -0.0065411161 -0.0065411161 1.8014215e-07 8.9298749e-07 3.1240996e-07 -6.6497101e-07 -0.0065411161 0 17605200 -0.0065411168 -0.0065411168 1.7811856e-07 8.8418568e-07 3.0929995e-07 -6.5912994e-07 -0.0065411168 0 17605300 -0.0065411176 -0.0065411176 1.7613663e-07 8.7555331e-07 3.0625003e-07 -6.5339346e-07 -0.0065411176 0 17605400 -0.0065411183 -0.0065411183 1.7419525e-07 8.6708595e-07 3.0325866e-07 -6.4775887e-07 -0.0065411183 0 17605500 -0.0065411191 -0.0065411191 1.7229336e-07 8.5877929e-07 3.0032432e-07 -6.4222354e-07 -0.0065411191 0 17605600 -0.0065411198 -0.0065411198 1.7042993e-07 8.5062918e-07 2.9744554e-07 -6.3678493e-07 -0.0065411198 0 17605643 -0.0065411202 -0.0065411202 1.6964023e-07 8.4717176e-07 2.9622437e-07 -6.3447545e-07 -0.0065411202 0 Loop time of 43.6151 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654100090895 -0.00654112014566 -0.00654112015306 Force two-norm initial, final = 1.53905e-05 2.72096e-06 Force max component initial, final = 1.42835e-05 5.50358e-07 Final line search alpha, max atom move = 1 5.50358e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.28 | 39.28 | 39.28 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94537 | 0.94537 | 0.94537 | 0.0 | 2.17 Output | 0.0034235 | 0.0034235 | 0.0034235 | 0.0 | 0.01 Modify | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.10 Other | | 3.343 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17605643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17605643 -0.0065407364 -0.0065407364 0.00055857497 -0.0003947625 0.00018697676 0.0018835106 -0.0065407364 0 17605700 -0.0065407371 -0.0065407371 6.6187716e-07 -1.5254878e-05 2.7760675e-06 1.4464442e-05 -0.0065407371 0 17605800 -0.0065407381 -0.0065407381 4.5766209e-07 1.9513636e-06 7.0550366e-07 -1.283881e-06 -0.0065407381 0 17605900 -0.0065407391 -0.0065407391 4.4793247e-07 1.9404999e-06 6.682998e-07 -1.2650023e-06 -0.0065407391 0 17606000 -0.0065407401 -0.0065407401 4.3847368e-07 1.901559e-06 6.5480121e-07 -1.2409392e-06 -0.0065407401 0 17606100 -0.0065407411 -0.0065407411 4.2927417e-07 1.8636968e-06 6.4176666e-07 -1.217641e-06 -0.0065407411 0 17606200 -0.006540742 -0.006540742 4.2032688e-07 1.8269484e-06 6.2911092e-07 -1.1950787e-06 -0.006540742 0 17606300 -0.006540743 -0.006540743 4.1162486e-07 1.7912767e-06 6.1682149e-07 -1.1732236e-06 -0.006540743 0 17606400 -0.0065407439 -0.0065407439 4.0316134e-07 1.7566459e-06 6.0488646e-07 -1.1520484e-06 -0.0065407439 0 17606500 -0.0065407448 -0.0065407448 3.9492966e-07 1.7230215e-06 5.9329432e-07 -1.1315269e-06 -0.0065407448 0 17606600 -0.0065407457 -0.0065407457 3.8692334e-07 1.69037e-06 5.8203399e-07 -1.111634e-06 -0.0065407457 0 17606700 -0.0065407466 -0.0065407466 3.7913604e-07 1.6586594e-06 5.7109471e-07 -1.092346e-06 -0.0065407466 0 17606800 -0.0065407475 -0.0065407475 3.7156157e-07 1.6278585e-06 5.6046614e-07 -1.07364e-06 -0.0065407475 0 17606900 -0.0065407484 -0.0065407484 3.6419391e-07 1.5979375e-06 5.5013827e-07 -1.055494e-06 -0.0065407484 0 17607000 -0.0065407493 -0.0065407493 3.5702714e-07 1.5688674e-06 5.4010139e-07 -1.0378874e-06 -0.0065407493 0 17607100 -0.0065407501 -0.0065407501 3.5005555e-07 1.5406205e-06 5.303462e-07 -1.0208e-06 -0.0065407501 0 17607200 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2.4805319e-07 1.1295567e-06 3.8813791e-07 -7.7353505e-07 -0.0065407653 0 17609100 -0.006540766 -0.006540766 2.4398821e-07 1.1131955e-06 3.8246996e-07 -7.6370083e-07 -0.006540766 0 17609200 -0.0065407668 -0.0065407668 2.400281e-07 1.0972515e-06 3.7694617e-07 -7.5411338e-07 -0.0065407668 0 17609300 -0.0065407675 -0.0065407675 2.3616978e-07 1.0817118e-06 3.7156209e-07 -7.4476461e-07 -0.0065407675 0 17609400 -0.0065407682 -0.0065407682 2.3241025e-07 1.0665641e-06 3.6631348e-07 -7.356468e-07 -0.0065407682 0 17609500 -0.0065407689 -0.0065407689 2.2874664e-07 1.0517961e-06 3.6119621e-07 -7.267524e-07 -0.0065407689 0 17609600 -0.0065407697 -0.0065407697 2.2517614e-07 1.0373964e-06 3.5620629e-07 -7.1807425e-07 -0.0065407697 0 17609700 -0.0065407704 -0.0065407704 2.2169603e-07 1.0233536e-06 3.5133986e-07 -7.096054e-07 -0.0065407704 0 17609800 -0.0065407711 -0.0065407711 2.1830366e-07 1.009657e-06 3.465932e-07 -7.0133917e-07 -0.0065407711 0 17609900 -0.0065407718 -0.0065407718 2.1499649e-07 9.962959e-07 3.4196272e-07 -6.9326914e-07 -0.0065407718 0 17610000 -0.0065407725 -0.0065407725 2.1177202e-07 9.8326028e-07 3.374449e-07 -6.8538913e-07 -0.0065407725 0 17610100 -0.0065407732 -0.0065407732 2.0862784e-07 9.7054029e-07 3.3303639e-07 -6.7769315e-07 -0.0065407732 0 17610200 -0.0065407739 -0.0065407739 2.0556162e-07 9.5812644e-07 3.287339e-07 -6.7017547e-07 -0.0065407739 0 17610300 -0.0065407745 -0.0065407745 2.0257111e-07 9.4600956e-07 3.2453431e-07 -6.6283053e-07 -0.0065407745 0 17610400 -0.0065407752 -0.0065407752 1.996541e-07 9.3418075e-07 3.2043454e-07 -6.55653e-07 -0.0065407752 0 17610500 -0.0065407759 -0.0065407759 1.9680846e-07 9.2263146e-07 3.1643164e-07 -6.4863773e-07 -0.0065407759 0 17610600 -0.0065407766 -0.0065407766 1.9403212e-07 9.1135337e-07 3.1252275e-07 -6.4177977e-07 -0.0065407766 0 17610700 -0.0065407773 -0.0065407773 1.9132311e-07 9.0033848e-07 3.0870513e-07 -6.3507429e-07 -0.0065407773 0 17610800 -0.0065407779 -0.0065407779 1.8867946e-07 8.8957902e-07 3.0497607e-07 -6.285167e-07 -0.0065407779 0 17610900 -0.0065407786 -0.0065407786 1.8609931e-07 8.7906746e-07 3.0133301e-07 -6.2210254e-07 -0.0065407786 0 17611000 -0.0065407792 -0.0065407792 1.8358082e-07 8.6879655e-07 2.9777342e-07 -6.1582752e-07 -0.0065407792 0 17611100 -0.0065407799 -0.0065407799 1.8112224e-07 8.5875928e-07 2.942949e-07 -6.0968747e-07 -0.0065407799 0 17611200 -0.0065407805 -0.0065407805 1.7872183e-07 8.4894882e-07 2.9089509e-07 -6.036784e-07 -0.0065407805 0 17611300 -0.0065407812 -0.0065407812 1.7637796e-07 8.3935861e-07 2.8757171e-07 -5.9779643e-07 -0.0065407812 0 17611400 -0.0065407818 -0.0065407818 1.7408899e-07 8.2998226e-07 2.8432257e-07 -5.9203786e-07 -0.0065407818 0 17611500 -0.0065407825 -0.0065407825 1.718534e-07 8.2081367e-07 2.8114555e-07 -5.8639903e-07 -0.0065407825 0 17611600 -0.0065407831 -0.0065407831 1.6966963e-07 8.1184682e-07 2.7803858e-07 -5.8087652e-07 -0.0065407831 0 17611700 -0.0065407837 -0.0065407837 1.6753623e-07 8.0307596e-07 2.7499967e-07 -5.7546693e-07 -0.0065407837 0 17611800 -0.0065407844 -0.0065407844 1.6545179e-07 7.9449551e-07 2.7202688e-07 -5.7016701e-07 -0.0065407844 0 17611900 -0.006540785 -0.006540785 1.6341492e-07 7.8610006e-07 2.6911835e-07 -5.6497365e-07 -0.006540785 0 17612000 -0.0065407856 -0.0065407856 1.6142428e-07 7.7788437e-07 2.6627226e-07 -5.5988379e-07 -0.0065407856 0 17612100 -0.0065407862 -0.0065407862 1.5947859e-07 7.6984339e-07 2.6348688e-07 -5.5489451e-07 -0.0065407862 0 17612200 -0.0065407869 -0.0065407869 1.5757657e-07 7.6197219e-07 2.6076049e-07 -5.5000296e-07 -0.0065407869 0 17612300 -0.0065407875 -0.0065407875 1.5571701e-07 7.5426604e-07 2.5809144e-07 -5.4520645e-07 -0.0065407875 0 17612400 -0.0065407881 -0.0065407881 1.5389874e-07 7.4672035e-07 2.5547816e-07 -5.4050229e-07 -0.0065407881 0 17612500 -0.0065407887 -0.0065407887 1.521206e-07 7.3933062e-07 2.5291909e-07 -5.3588791e-07 -0.0065407887 0 17612600 -0.0065407893 -0.0065407893 1.5038149e-07 7.320926e-07 2.5041275e-07 -5.3136086e-07 -0.0065407893 0 17612700 -0.0065407899 -0.0065407899 1.4868033e-07 7.2500206e-07 2.4795768e-07 -5.2691874e-07 -0.0065407899 0 17612800 -0.0065407905 -0.0065407905 1.4701607e-07 7.1805498e-07 2.4555247e-07 -5.2255923e-07 -0.0065407905 0 17612900 -0.0065407911 -0.0065407911 1.453877e-07 7.1124742e-07 2.4319578e-07 -5.1828009e-07 -0.0065407911 0 17613000 -0.0065407917 -0.0065407917 1.4379424e-07 7.0457559e-07 2.4088628e-07 -5.1407915e-07 -0.0065407917 0 17613100 -0.0065407923 -0.0065407923 1.4223475e-07 6.9803583e-07 2.386227e-07 -5.0995429e-07 -0.0065407923 0 17613200 -0.0065407929 -0.0065407929 1.4070827e-07 6.9162453e-07 2.364038e-07 -5.0590351e-07 -0.0065407929 0 17613300 -0.0065407935 -0.0065407935 1.3921393e-07 6.8533827e-07 2.3422838e-07 -5.0192485e-07 -0.0065407935 0 17613400 -0.006540794 -0.006540794 1.3775088e-07 6.791737e-07 2.3209529e-07 -4.9801636e-07 -0.006540794 0 17613500 -0.0065407946 -0.0065407946 1.3631823e-07 6.7312755e-07 2.3000338e-07 -4.9417623e-07 -0.0065407946 0 17613600 -0.0065407952 -0.0065407952 1.3491521e-07 6.671967e-07 2.2795157e-07 -4.9040266e-07 -0.0065407952 0 17613700 -0.0065407958 -0.0065407958 1.3354099e-07 6.6137809e-07 2.2593882e-07 -4.8669393e-07 -0.0065407958 0 17613800 -0.0065407963 -0.0065407963 1.3219482e-07 6.5566876e-07 2.2396407e-07 -4.8304837e-07 -0.0065407963 0 17613900 -0.0065407969 -0.0065407969 1.3087596e-07 6.5006585e-07 2.2202635e-07 -4.7946433e-07 -0.0065407969 0 17614000 -0.0065407975 -0.0065407975 1.2958366e-07 6.4456659e-07 2.2012468e-07 -4.7594027e-07 -0.0065407975 0 17614100 -0.006540798 -0.006540798 1.2831725e-07 6.3916826e-07 2.1825814e-07 -4.7247465e-07 -0.006540798 0 17614200 -0.0065407986 -0.0065407986 1.2707602e-07 6.3386826e-07 2.164258e-07 -4.69066e-07 -0.0065407986 0 17614300 -0.0065407992 -0.0065407992 1.2585933e-07 6.2866407e-07 2.1462681e-07 -4.6571288e-07 -0.0065407992 0 17614400 -0.0065407997 -0.0065407997 1.2466653e-07 6.2355322e-07 2.1286028e-07 -4.624139e-07 -0.0065407997 0 17614500 -0.0065408003 -0.0065408003 1.2349699e-07 6.1853332e-07 2.111254e-07 -4.5916775e-07 -0.0065408003 0 17614600 -0.0065408008 -0.0065408008 1.2235012e-07 6.1360208e-07 2.0942138e-07 -4.5597308e-07 -0.0065408008 0 17614700 -0.0065408014 -0.0065408014 1.2122533e-07 6.0875722e-07 2.0774742e-07 -4.5282866e-07 -0.0065408014 0 17614800 -0.0065408019 -0.0065408019 1.2012204e-07 6.039966e-07 2.0610276e-07 -4.4973324e-07 -0.0065408019 0 17614900 -0.0065408024 -0.0065408024 1.1903971e-07 5.9931809e-07 2.0448668e-07 -4.4668564e-07 -0.0065408024 0 17615000 -0.006540803 -0.006540803 1.1797779e-07 5.9471964e-07 2.0289846e-07 -4.4368472e-07 -0.006540803 0 17615100 -0.0065408035 -0.0065408035 1.1693578e-07 5.9019927e-07 2.0133742e-07 -4.4072935e-07 -0.0065408035 0 17615200 -0.0065408041 -0.0065408041 1.1591316e-07 5.8575505e-07 1.9980287e-07 -4.3781842e-07 -0.0065408041 0 17615300 -0.0065408046 -0.0065408046 1.1490945e-07 5.813851e-07 1.9829417e-07 -4.3495093e-07 -0.0065408046 0 17615400 -0.0065408051 -0.0065408051 1.1392416e-07 5.770876e-07 1.9681068e-07 -4.3212581e-07 -0.0065408051 0 17615500 -0.0065408056 -0.0065408056 1.1295683e-07 5.7286078e-07 1.953518e-07 -4.2934209e-07 -0.0065408056 0 17615600 -0.0065408062 -0.0065408062 1.1200701e-07 5.6870293e-07 1.939169e-07 -4.265988e-07 -0.0065408062 0 17615643 -0.0065408064 -0.0065408064 1.1160387e-07 5.6693585e-07 1.9330713e-07 -4.2543137e-07 -0.0065408064 0 Loop time of 43.5296 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654073638289 -0.00654080639156 -0.00654080639679 Force two-norm initial, final = 6.03377e-06 2.28816e-06 Force max component initial, final = 4.98496e-06 4.48984e-07 Final line search alpha, max atom move = 1 4.48984e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.386 | 39.386 | 39.386 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95782 | 0.95782 | 0.95782 | 0.0 | 2.20 Output | 0.023746 | 0.023746 | 0.023746 | 0.0 | 0.05 Modify | 0.068021 | 0.068021 | 0.068021 | 0.0 | 0.16 Other | | 3.095 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17615643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17615643 -0.006541257 -0.006541257 -0.00065924755 -9.1421797e-05 -0.00022130613 -0.0016650147 -0.006541257 0 17615700 -0.0065412573 -0.0065412573 -2.9403821e-07 7.5313027e-06 3.8384856e-06 -1.2251903e-05 -0.0065412573 0 17615800 -0.0065412578 -0.0065412578 -7.6442127e-08 -9.5663015e-08 -4.5872751e-08 -8.7790617e-08 -0.0065412578 0 17615900 -0.0065412583 -0.0065412583 -7.2323248e-08 -8.9687931e-08 -3.8797658e-08 -8.8484154e-08 -0.0065412583 0 17616000 -0.0065412587 -0.0065412587 -6.8355672e-08 -7.6943678e-08 -3.4211273e-08 -9.3912066e-08 -0.0065412587 0 17616100 -0.0065412592 -0.0065412592 -6.4523227e-08 -6.4623603e-08 -2.979409e-08 -9.9151988e-08 -0.0065412592 0 17616200 -0.0065412597 -0.0065412597 -6.0821126e-08 -5.2727114e-08 -2.5528588e-08 -1.0420768e-07 -0.0065412597 0 17616300 -0.0065412601 -0.0065412601 -5.7244804e-08 -4.1240148e-08 -2.1409632e-08 -1.0908463e-07 -0.0065412601 0 17616400 -0.0065412606 -0.0065412606 -5.3789838e-08 -3.0149038e-08 -1.7432297e-08 -1.1378818e-07 -0.0065412606 0 17616500 -0.006541261 -0.006541261 -5.0452001e-08 -1.9440634e-08 -1.3591839e-08 -1.1832353e-07 -0.006541261 0 17616600 -0.0065412615 -0.0065412615 -4.7227201e-08 -9.102202e-09 -9.8836627e-09 -1.2269574e-07 -0.0065412615 0 17616700 -0.0065412619 -0.0065412619 -4.4111497e-08 8.7859375e-10 -6.3033192e-09 -1.2690977e-07 -0.0065412619 0 17616800 -0.0065412624 -0.0065412624 -4.1101116e-08 1.0513611e-08 -2.8465566e-09 -1.309704e-07 -0.0065412624 0 17616900 -0.0065412628 -0.0065412628 -3.8192406e-08 1.9814338e-08 4.9077683e-10 -1.3488233e-07 -0.0065412628 0 17617000 -0.0065412633 -0.0065412633 -3.5381851e-08 2.8791899e-08 3.7126735e-09 -1.3865013e-07 -0.0065412633 0 17617100 -0.0065412637 -0.0065412637 -3.2666088e-08 3.7456969e-08 6.8229738e-09 -1.4227821e-07 -0.0065412637 0 17617200 -0.0065412641 -0.0065412641 -3.0041843e-08 4.5819953e-08 9.8254085e-09 -1.4577089e-07 -0.0065412641 0 17617300 -0.0065412646 -0.0065412646 -2.750598e-08 5.3890835e-08 1.2723564e-08 -1.4913234e-07 -0.0065412646 0 17617400 -0.006541265 -0.006541265 -2.5055484e-08 6.1679303e-08 1.5520926e-08 -1.5236668e-07 -0.006541265 0 17617500 -0.0065412654 -0.0065412654 -2.2687443e-08 6.9194681e-08 1.8220825e-08 -1.5547784e-07 -0.0065412654 0 17617600 -0.0065412658 -0.0065412658 -2.0399044e-08 7.6446033e-08 2.0826518e-08 -1.5846968e-07 -0.0065412658 0 17617700 -0.0065412663 -0.0065412663 -1.8187574e-08 8.3442071e-08 2.3341131e-08 -1.6134593e-07 -0.0065412663 0 17617800 -0.0065412667 -0.0065412667 -1.6050445e-08 9.0191225e-08 2.5767671e-08 -1.6411023e-07 -0.0065412667 0 17617900 -0.0065412671 -0.0065412671 -1.3985119e-08 9.6701671e-08 2.8109073e-08 -1.667661e-07 -0.0065412671 0 17618000 -0.0065412675 -0.0065412675 -1.1989179e-08 1.0298127e-07 3.0368154e-08 -1.6931696e-07 -0.0065412675 0 17618100 -0.006541268 -0.006541268 -1.0060293e-08 1.0903764e-07 3.2547625e-08 -1.7176614e-07 -0.006541268 0 17618200 -0.0065412684 -0.0065412684 -8.1962011e-09 1.1487814e-07 3.4650136e-08 -1.7411688e-07 -0.0065412684 0 17618300 -0.0065412688 -0.0065412688 -6.3947311e-09 1.2050988e-07 3.6678212e-08 -1.7637228e-07 -0.0065412688 0 17618400 -0.0065412692 -0.0065412692 -4.6537771e-09 1.2593974e-07 3.8634331e-08 -1.785354e-07 -0.0065412692 0 17618500 -0.0065412696 -0.0065412696 -2.9713227e-09 1.3117436e-07 4.0520848e-08 -1.8060917e-07 -0.0065412696 0 17618600 -0.00654127 -0.00654127 -1.3454152e-09 1.3622017e-07 4.234006e-08 -1.8259647e-07 -0.00654127 0 17618700 -0.0065412704 -0.0065412704 2.2583151e-10 1.4108336e-07 4.4094194e-08 -1.8450006e-07 -0.0065412704 0 17618800 -0.0065412708 -0.0065412708 1.7442358e-09 1.4576995e-07 4.5785375e-08 -1.8632262e-07 -0.0065412708 0 17618900 -0.0065412712 -0.0065412712 3.2115464e-09 1.5028573e-07 4.7415682e-08 -1.8806677e-07 -0.0065412712 0 17619000 -0.0065412716 -0.0065412716 4.6294665e-09 1.5463631e-07 4.8987121e-08 -1.8973504e-07 -0.0065412716 0 17619100 -0.006541272 -0.006541272 5.9996208e-09 1.588271e-07 5.050162e-08 -1.9132986e-07 -0.006541272 0 17619200 -0.0065412724 -0.0065412724 7.3235937e-09 1.6286337e-07 5.196104e-08 -1.9285363e-07 -0.0065412724 0 17619300 -0.0065412728 -0.0065412728 8.6029022e-09 1.6675015e-07 5.3367197e-08 -1.9430864e-07 -0.0065412728 0 17619400 -0.0065412732 -0.0065412732 9.8390189e-09 1.7049235e-07 5.4721829e-08 -1.9569712e-07 -0.0065412732 0 17619500 -0.0065412736 -0.0065412736 1.1033373e-08 1.7409471e-07 5.6026631e-08 -1.9702122e-07 -0.0065412736 0 17619600 -0.006541274 -0.006541274 1.2187319e-08 1.775618e-07 5.7283232e-08 -1.9828308e-07 -0.006541274 0 17619700 -0.0065412744 -0.0065412744 1.3302188e-08 1.8089805e-07 5.8493197e-08 -1.9948468e-07 -0.0065412744 0 17619800 -0.0065412748 -0.0065412748 1.437925e-08 1.8410773e-07 5.9658048e-08 -2.0062803e-07 -0.0065412748 0 17619900 -0.0065412752 -0.0065412752 1.5419759e-08 1.8719499e-07 6.0779286e-08 -2.0171499e-07 -0.0065412752 0 17620000 -0.0065412756 -0.0065412756 1.6424895e-08 1.9016381e-07 6.1858313e-08 -2.0274744e-07 -0.0065412756 0 17620100 -0.006541276 -0.006541276 1.7395807e-08 1.9301808e-07 6.2896505e-08 -2.0372716e-07 -0.006541276 0 17620200 -0.0065412763 -0.0065412763 1.8333616e-08 1.9576153e-07 6.3895209e-08 -2.0465589e-07 -0.0065412763 0 17620300 -0.0065412767 -0.0065412767 1.9239384e-08 1.9839777e-07 6.4855694e-08 -2.0553531e-07 -0.0065412767 0 17620400 -0.0065412771 -0.0065412771 2.0114168e-08 2.0093031e-07 6.5779215e-08 -2.0636702e-07 -0.0065412771 0 17620500 -0.0065412775 -0.0065412775 2.0958959e-08 2.0336253e-07 6.6666969e-08 -2.0715262e-07 -0.0065412775 0 17620600 -0.0065412779 -0.0065412779 2.177473e-08 2.0569768e-07 6.7520125e-08 -2.0789362e-07 -0.0065412779 0 17620700 -0.0065412782 -0.0065412782 2.2562416e-08 2.0793895e-07 6.8339804e-08 -2.0859151e-07 -0.0065412782 0 17620800 -0.0065412786 -0.0065412786 2.3322925e-08 2.1008939e-07 6.9127094e-08 -2.0924771e-07 -0.0065412786 0 17620900 -0.006541279 -0.006541279 2.4057128e-08 2.1215195e-07 6.9883043e-08 -2.098636e-07 -0.006541279 0 17621000 -0.0065412794 -0.0065412794 2.4765875e-08 2.1412949e-07 7.0608681e-08 -2.1044055e-07 -0.0065412794 0 17621100 -0.0065412797 -0.0065412797 2.5449997e-08 2.160248e-07 7.1304997e-08 -2.1097981e-07 -0.0065412797 0 17621200 -0.0065412801 -0.0065412801 2.6110253e-08 2.1784053e-07 7.1972911e-08 -2.1148268e-07 -0.0065412801 0 17621300 -0.0065412805 -0.0065412805 2.6747434e-08 2.1957929e-07 7.2613368e-08 -2.1195035e-07 -0.0065412805 0 17621400 -0.0065412809 -0.0065412809 2.7362264e-08 2.2124356e-07 7.3227252e-08 -2.1238402e-07 -0.0065412809 0 17621500 -0.0065412812 -0.0065412812 2.795547e-08 2.2283578e-07 7.3815433e-08 -2.1278481e-07 -0.0065412812 0 17621600 -0.0065412816 -0.0065412816 2.8527731e-08 2.2435829e-07 7.4378728e-08 -2.1315383e-07 -0.0065412816 0 17621700 -0.006541282 -0.006541282 2.9079719e-08 2.2581336e-07 7.4917956e-08 -2.1349216e-07 -0.006541282 0 17621800 -0.0065412823 -0.0065412823 2.9612077e-08 2.2720317e-07 7.5433888e-08 -2.1380083e-07 -0.0065412823 0 17621900 -0.0065412827 -0.0065412827 3.0125434e-08 2.2852985e-07 7.5927277e-08 -2.1408083e-07 -0.0065412827 0 17622000 -0.006541283 -0.006541283 3.0620389e-08 2.2979546e-07 7.6398868e-08 -2.1433316e-07 -0.006541283 0 17622100 -0.0065412834 -0.0065412834 3.1097534e-08 2.3100197e-07 7.6849345e-08 -2.1455872e-07 -0.0065412834 0 17622200 -0.0065412838 -0.0065412838 3.1557436e-08 2.3215133e-07 7.7279418e-08 -2.1475844e-07 -0.0065412838 0 17622300 -0.0065412841 -0.0065412841 3.2000619e-08 2.3324535e-07 7.7689714e-08 -2.1493321e-07 -0.0065412841 0 17622400 -0.0065412845 -0.0065412845 3.2427634e-08 2.3428587e-07 7.8080896e-08 -2.1508386e-07 -0.0065412845 0 17622500 -0.0065412848 -0.0065412848 3.2838987e-08 2.3527462e-07 7.8453577e-08 -2.1521123e-07 -0.0065412848 0 17622600 -0.0065412852 -0.0065412852 3.3235165e-08 2.3621326e-07 7.8808349e-08 -2.1531612e-07 -0.0065412852 0 17622700 -0.0065412855 -0.0065412855 3.3616657e-08 2.3710345e-07 7.9145796e-08 -2.1539928e-07 -0.0065412855 0 17622800 -0.0065412859 -0.0065412859 3.3983916e-08 2.3794676e-07 7.9466481e-08 -2.1546149e-07 -0.0065412859 0 17622900 -0.0065412862 -0.0065412862 3.4337401e-08 2.3874471e-07 7.9770948e-08 -2.1550345e-07 -0.0065412862 0 17623000 -0.0065412866 -0.0065412866 3.4677531e-08 2.3949876e-07 8.0059702e-08 -2.1552587e-07 -0.0065412866 0 17623100 -0.0065412869 -0.0065412869 3.5004738e-08 2.4021036e-07 8.0333268e-08 -2.1552942e-07 -0.0065412869 0 17623200 -0.0065412873 -0.0065412873 3.5319424e-08 2.4088089e-07 8.0592138e-08 -2.1551476e-07 -0.0065412873 0 17623300 -0.0065412876 -0.0065412876 3.5621982e-08 2.415117e-07 8.0836789e-08 -2.1548254e-07 -0.0065412876 0 17623400 -0.006541288 -0.006541288 3.5912793e-08 2.4210406e-07 8.1067674e-08 -2.1543335e-07 -0.006541288 0 17623500 -0.0065412883 -0.0065412883 3.6192226e-08 2.4265922e-07 8.1285241e-08 -2.1536779e-07 -0.0065412883 0 17623600 -0.0065412886 -0.0065412886 3.6460623e-08 2.4317842e-07 8.1489913e-08 -2.1528646e-07 -0.0065412886 0 17623700 -0.006541289 -0.006541289 3.6718349e-08 2.4366283e-07 8.1682127e-08 -2.1518991e-07 -0.006541289 0 17623800 -0.0065412893 -0.0065412893 3.6965725e-08 2.4411355e-07 8.1862272e-08 -2.1507865e-07 -0.0065412893 0 17623900 -0.0065412897 -0.0065412897 3.7203079e-08 2.4453173e-07 8.2030741e-08 -2.1495324e-07 -0.0065412897 0 17624000 -0.00654129 -0.00654129 3.743072e-08 2.4491841e-07 8.2187914e-08 -2.1481417e-07 -0.00654129 0 17624100 -0.0065412903 -0.0065412903 3.7648963e-08 2.4527463e-07 8.233416e-08 -2.146619e-07 -0.0065412903 0 17624200 -0.0065412907 -0.0065412907 3.7858086e-08 2.4560137e-07 8.2469834e-08 -2.1449695e-07 -0.0065412907 0 17624300 -0.006541291 -0.006541291 3.8058371e-08 2.4589961e-07 8.2595272e-08 -2.1431977e-07 -0.006541291 0 17624400 -0.0065412913 -0.0065412913 3.8250102e-08 2.4617028e-07 8.2710816e-08 -2.1413079e-07 -0.0065412913 0 17624500 -0.0065412917 -0.0065412917 3.8433548e-08 2.464143e-07 8.2816778e-08 -2.1393043e-07 -0.0065412917 0 17624600 -0.006541292 -0.006541292 3.8608952e-08 2.4663253e-07 8.2913473e-08 -2.1371914e-07 -0.006541292 0 17624700 -0.0065412923 -0.0065412923 3.8776587e-08 2.4682583e-07 8.3001218e-08 -2.1349728e-07 -0.0065412923 0 17624800 -0.0065412927 -0.0065412927 3.8936663e-08 2.46995e-07 8.3080275e-08 -2.1326528e-07 -0.0065412927 0 17624900 -0.006541293 -0.006541293 3.9089442e-08 2.4714086e-07 8.315096e-08 -2.1302349e-07 -0.006541293 0 17625000 -0.0065412933 -0.0065412933 3.923514e-08 2.4726417e-07 8.3213528e-08 -2.1277228e-07 -0.0065412933 0 17625100 -0.0065412936 -0.0065412936 3.9373975e-08 2.4736569e-07 8.3268245e-08 -2.1251201e-07 -0.0065412936 0 17625200 -0.006541294 -0.006541294 3.9506163e-08 2.4744611e-07 8.3315378e-08 -2.12243e-07 -0.006541294 0 17625300 -0.0065412943 -0.0065412943 3.9631903e-08 2.4750616e-07 8.3355166e-08 -2.1196562e-07 -0.0065412943 0 17625400 -0.0065412946 -0.0065412946 3.9751409e-08 2.4754652e-07 8.3387852e-08 -2.1168015e-07 -0.0065412946 0 17625500 -0.0065412949 -0.0065412949 3.986485e-08 2.4756781e-07 8.3413665e-08 -2.1138693e-07 -0.0065412949 0 17625600 -0.0065412953 -0.0065412953 3.9972432e-08 2.475707e-07 8.3432841e-08 -2.1108625e-07 -0.0065412953 0 17625643 -0.0065412954 -0.0065412954 4.0016941e-08 2.4756644e-07 8.3439102e-08 -2.1095472e-07 -0.0065412954 0 Loop time of 43.5636 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065412569672 -0.006541295391 -0.0065412953942 Force two-norm initial, final = 4.9562e-06 1.78777e-06 Force max component initial, final = 4.40691e-06 3.34164e-07 Final line search alpha, max atom move = 1 3.34164e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.06 | 39.06 | 39.06 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2025 | 1.2025 | 1.2025 | 0.0 | 2.76 Output | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.05 Modify | 0.0474 | 0.0474 | 0.0474 | 0.0 | 0.11 Other | | 3.23 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17625643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17625643 -0.0065419845 -0.0065419845 -0.00099703408 0.00082256465 -5.825747e-05 -0.0037554094 -0.0065419845 0 17625700 -0.0065419855 -0.0065419855 -9.6176146e-07 2.874172e-05 8.8488856e-07 -3.2511893e-05 -0.0065419855 0 17625800 -0.0065419861 -0.0065419861 -5.916803e-07 -1.7174554e-06 -7.0042081e-07 6.4283532e-07 -0.0065419861 0 17625900 -0.0065419867 -0.0065419867 -5.7338321e-07 -1.7102473e-06 -6.4753844e-07 6.376361e-07 -0.0065419867 0 17626000 -0.0065419872 -0.0065419872 -5.5572233e-07 -1.6588229e-06 -6.2788951e-07 6.1954543e-07 -0.0065419872 0 17626100 -0.0065419878 -0.0065419878 -5.3866044e-07 -1.6088371e-06 -6.0894737e-07 6.018031e-07 -0.0065419878 0 17626200 -0.0065419883 -0.0065419883 -5.2217443e-07 -1.5603522e-06 -5.9058536e-07 5.844143e-07 -0.0065419883 0 17626300 -0.0065419888 -0.0065419888 -5.0624217e-07 -1.5133218e-06 -5.7278429e-07 5.6737958e-07 -0.0065419888 0 17626400 -0.0065419893 -0.0065419893 -4.9084252e-07 -1.4677004e-06 -5.555259e-07 5.5069874e-07 -0.0065419893 0 17626500 -0.0065419898 -0.0065419898 -4.7595525e-07 -1.4234441e-06 -5.387926e-07 5.3437089e-07 -0.0065419898 0 17626600 -0.0065419903 -0.0065419903 -4.6156102e-07 -1.3805102e-06 -5.2256737e-07 5.1839448e-07 -0.0065419903 0 17626700 -0.0065419907 -0.0065419907 -4.4764131e-07 -1.3388576e-06 -5.0683378e-07 5.0276744e-07 -0.0065419907 0 17626800 -0.0065419912 -0.0065419912 -4.341784e-07 -1.2984464e-06 -4.91576e-07 4.8748716e-07 -0.0065419912 0 17626900 -0.0065419916 -0.0065419916 -4.2115534e-07 -1.2592379e-06 -4.7677869e-07 4.7255058e-07 -0.0065419916 0 17627000 -0.006541992 -0.006541992 -4.0855587e-07 -1.2211948e-06 -4.6242708e-07 4.5795425e-07 -0.006541992 0 17627100 -0.0065419924 -0.0065419924 -3.9636445e-07 -1.1842808e-06 -4.4850686e-07 4.4369434e-07 -0.0065419924 0 17627200 -0.0065419928 -0.0065419928 -3.8456616e-07 -1.148461e-06 -4.3500424e-07 4.2976673e-07 -0.0065419928 0 17627300 -0.0065419932 -0.0065419932 -3.7314671e-07 -1.1137013e-06 -4.2190587e-07 4.1616702e-07 -0.0065419932 0 17627400 -0.0065419936 -0.0065419936 -3.620924e-07 -1.0799689e-06 -4.0919889e-07 4.0289055e-07 -0.0065419936 0 17627500 -0.006541994 -0.006541994 -3.513901e-07 -1.047232e-06 -3.9687082e-07 3.899325e-07 -0.006541994 0 17627600 -0.0065419943 -0.0065419943 -3.410272e-07 -1.0154598e-06 -3.8490964e-07 3.7728781e-07 -0.0065419943 0 17627700 -0.0065419947 -0.0065419947 -3.3099161e-07 -9.8462244e-07 -3.7330372e-07 3.6495133e-07 -0.0065419947 0 17627800 -0.006541995 -0.006541995 -3.2127172e-07 -9.5469111e-07 -3.6204181e-07 3.5291775e-07 -0.006541995 0 17627900 -0.0065419954 -0.0065419954 -3.118564e-07 -9.2563781e-07 -3.5111305e-07 3.4118167e-07 -0.0065419954 0 17628000 -0.0065419957 -0.0065419957 -3.0273494e-07 -8.9743549e-07 -3.4050694e-07 3.297376e-07 -0.0065419957 0 17628100 -0.006541996 -0.006541996 -2.9389708e-07 -8.7005792e-07 -3.3021332e-07 3.1858e-07 -0.006541996 0 17628200 -0.0065419964 -0.0065419964 -2.8533295e-07 -8.4347974e-07 -3.2022238e-07 3.0770327e-07 -0.0065419964 0 17628300 -0.0065419967 -0.0065419967 -2.7703306e-07 -8.1767636e-07 -3.1052463e-07 2.9710183e-07 -0.0065419967 0 17628400 -0.006541997 -0.006541997 -2.6898829e-07 -7.92624e-07 -3.0111089e-07 2.8677002e-07 -0.006541997 0 17628500 -0.0065419973 -0.0065419973 -2.611899e-07 -7.6829963e-07 -2.9197229e-07 2.7670221e-07 -0.0065419973 0 17628600 -0.0065419976 -0.0065419976 -2.5362945e-07 -7.4468091e-07 -2.8310022e-07 2.6689279e-07 -0.0065419976 0 17628700 -0.0065419979 -0.0065419979 -2.4629883e-07 -7.2174625e-07 -2.7448642e-07 2.5733617e-07 -0.0065419979 0 17628800 -0.0065419982 -0.0065419982 -2.3919026e-07 -6.9947472e-07 -2.6612283e-07 2.4802676e-07 -0.0065419982 0 17628900 -0.0065419985 -0.0065419985 -2.3229625e-07 -6.778461e-07 -2.5800171e-07 2.3895905e-07 -0.0065419985 0 17629000 -0.0065419988 -0.0065419988 -2.2560957e-07 -6.5684073e-07 -2.5011554e-07 2.3012756e-07 -0.0065419988 0 17629100 -0.006541999 -0.006541999 -2.1912328e-07 -6.3643964e-07 -2.4245705e-07 2.2152685e-07 -0.006541999 0 17629200 -0.0065419993 -0.0065419993 -2.1283069e-07 -6.1662441e-07 -2.3501922e-07 2.1315156e-07 -0.0065419993 0 17629300 -0.0065419996 -0.0065419996 -2.0672536e-07 -5.9737725e-07 -2.2779523e-07 2.0499639e-07 -0.0065419996 0 17629400 -0.0065419999 -0.0065419999 -2.0080111e-07 -5.786809e-07 -2.2077854e-07 1.970561e-07 -0.0065419999 0 17629500 -0.0065420001 -0.0065420001 -1.9505194e-07 -5.6051863e-07 -2.1396274e-07 1.8932555e-07 -0.0065420001 0 17629600 -0.0065420004 -0.0065420004 -1.8947211e-07 -5.4287427e-07 -2.073417e-07 1.8179964e-07 -0.0065420004 0 17629700 -0.0065420007 -0.0065420007 -1.8405608e-07 -5.2573215e-07 -2.0090946e-07 1.7447338e-07 -0.0065420007 0 17629800 -0.0065420009 -0.0065420009 -1.787985e-07 -5.090771e-07 -1.9466024e-07 1.6734184e-07 -0.0065420009 0 17629900 -0.0065420012 -0.0065420012 -1.7369422e-07 -4.9289439e-07 -1.8858847e-07 1.6040019e-07 -0.0065420012 0 17630000 -0.0065420014 -0.0065420014 -1.6873828e-07 -4.7716979e-07 -1.8268872e-07 1.5364368e-07 -0.0065420014 0 17630100 -0.0065420017 -0.0065420017 -1.6392589e-07 -4.6188953e-07 -1.769558e-07 1.4706766e-07 -0.0065420017 0 17630200 -0.0065420019 -0.0065420019 -1.5925244e-07 -4.4704023e-07 -1.7138464e-07 1.4066755e-07 -0.0065420019 0 17630300 -0.0065420022 -0.0065420022 -1.5471347e-07 -4.3260896e-07 -1.6597032e-07 1.3443887e-07 -0.0065420022 0 17630400 -0.0065420024 -0.0065420024 -1.5030468e-07 -4.1858316e-07 -1.6070811e-07 1.2837724e-07 -0.0065420024 0 17630500 -0.0065420027 -0.0065420027 -1.4602193e-07 -4.0495072e-07 -1.5559343e-07 1.2247836e-07 -0.0065420027 0 17630600 -0.0065420029 -0.0065420029 -1.4186123e-07 -3.9169986e-07 -1.5062182e-07 1.1673801e-07 -0.0065420029 0 17630700 -0.0065420031 -0.0065420031 -1.378187e-07 -3.7881919e-07 -1.4578899e-07 1.1115208e-07 -0.0065420031 0 17630800 -0.0065420034 -0.0065420034 -1.3389064e-07 -3.6629768e-07 -1.4109078e-07 1.0571654e-07 -0.0065420034 0 17630900 -0.0065420036 -0.0065420036 -1.3007344e-07 -3.5412463e-07 -1.3652313e-07 1.0042745e-07 -0.0065420036 0 17631000 -0.0065420038 -0.0065420038 -1.2636363e-07 -3.4228968e-07 -1.3208217e-07 9.528096e-08 -0.0065420038 0 17631100 -0.0065420041 -0.0065420041 -1.2275785e-07 -3.3078279e-07 -1.2776409e-07 9.027333e-08 -0.0065420041 0 17631200 -0.0065420043 -0.0065420043 -1.1925287e-07 -3.1959424e-07 -1.2356524e-07 8.5400869e-08 -0.0065420043 0 17631300 -0.0065420045 -0.0065420045 -1.1584557e-07 -3.0871461e-07 -1.1948207e-07 8.0659981e-08 -0.0065420045 0 17631400 -0.0065420048 -0.0065420048 -1.1253292e-07 -2.9813478e-07 -1.1551115e-07 7.6047182e-08 -0.0065420048 0 17631500 -0.006542005 -0.006542005 -1.09312e-07 -2.8784589e-07 -1.1164915e-07 7.155906e-08 -0.006542005 0 17631600 -0.0065420052 -0.0065420052 -1.0617999e-07 -2.7783939e-07 -1.0789286e-07 6.719227e-08 -0.0065420052 0 17631700 -0.0065420054 -0.0065420054 -1.0313417e-07 -2.6810695e-07 -1.0423913e-07 6.2943564e-08 -0.0065420054 0 17631800 -0.0065420056 -0.0065420056 -1.0017191e-07 -2.5864055e-07 -1.0068497e-07 5.8809779e-08 -0.0065420056 0 17631900 -0.0065420059 -0.0065420059 -9.7290656e-08 -2.4943236e-07 -9.7227426e-08 5.4787815e-08 -0.0065420059 0 17632000 -0.0065420061 -0.0065420061 -9.4487955e-08 -2.4047485e-07 -9.3863676e-08 5.0874662e-08 -0.0065420061 0 17632100 -0.0065420063 -0.0065420063 -9.1761427e-08 -2.317607e-07 -9.059098e-08 4.7067396e-08 -0.0065420063 0 17632200 -0.0065420065 -0.0065420065 -8.9108766e-08 -2.232828e-07 -8.7406651e-08 4.3363147e-08 -0.0065420065 0 17632300 -0.0065420067 -0.0065420067 -8.6527752e-08 -2.1503426e-07 -8.4308131e-08 3.9759133e-08 -0.0065420067 0 17632400 -0.0065420069 -0.0065420069 -8.4016233e-08 -2.0700843e-07 -8.12929e-08 3.6252632e-08 -0.0065420069 0 17632500 -0.0065420072 -0.0065420072 -8.1572141e-08 -1.9919885e-07 -7.8358566e-08 3.2840995e-08 -0.0065420072 0 17632600 -0.0065420074 -0.0065420074 -7.9193443e-08 -1.9159925e-07 -7.5502753e-08 2.9521679e-08 -0.0065420074 0 17632700 -0.0065420076 -0.0065420076 -7.6878205e-08 -1.8420356e-07 -7.2723195e-08 2.6292141e-08 -0.0065420076 0 17632800 -0.0065420078 -0.0065420078 -7.4624545e-08 -1.770059e-07 -7.0017696e-08 2.3149965e-08 -0.0065420078 0 17632900 -0.006542008 -0.006542008 -7.2430637e-08 -1.7000055e-07 -6.7384115e-08 2.0092759e-08 -0.006542008 0 17633000 -0.0065420082 -0.0065420082 -7.0294721e-08 -1.6318201e-07 -6.4820383e-08 1.7118227e-08 -0.0065420082 0 17633100 -0.0065420084 -0.0065420084 -6.8215089e-08 -1.5654489e-07 -6.2324494e-08 1.4224117e-08 -0.0065420084 0 17633200 -0.0065420086 -0.0065420086 -6.6190078e-08 -1.5008399e-07 -5.9894487e-08 1.1408245e-08 -0.0065420086 0 17633300 -0.0065420088 -0.0065420088 -6.4218123e-08 -1.4379431e-07 -5.7528512e-08 8.6684526e-09 -0.0065420088 0 17633400 -0.006542009 -0.006542009 -6.2297637e-08 -1.3767091e-07 -5.5224706e-08 6.0027107e-09 -0.006542009 0 17633500 -0.0065420092 -0.0065420092 -6.0427152e-08 -1.3170911e-07 -5.2981318e-08 3.4089771e-09 -0.0065420092 0 17633600 -0.0065420094 -0.0065420094 -5.86052e-08 -1.2590427e-07 -5.0796624e-08 8.8529595e-10 -0.0065420094 0 17633700 -0.0065420096 -0.0065420096 -5.6830381e-08 -1.2025195e-07 -4.866895e-08 -1.5702426e-09 -0.0065420096 0 17633800 -0.0065420098 -0.0065420098 -5.5101342e-08 -1.1474783e-07 -4.6596703e-08 -3.9594905e-09 -0.0065420098 0 17633900 -0.00654201 -0.00654201 -5.3416765e-08 -1.0938775e-07 -4.4578305e-08 -6.2842392e-09 -0.00654201 0 17634000 -0.0065420102 -0.0065420102 -5.1775371e-08 -1.0416761e-07 -4.2612237e-08 -8.5462657e-09 -0.0065420102 0 17634100 -0.0065420104 -0.0065420104 -5.0175913e-08 -9.9083476e-08 -4.069702e-08 -1.0747244e-08 -0.0065420104 0 17634200 -0.0065420106 -0.0065420106 -4.861721e-08 -9.413153e-08 -3.8831239e-08 -1.2888862e-08 -0.0065420106 0 17634300 -0.0065420108 -0.0065420108 -4.7098109e-08 -8.9308092e-08 -3.7013504e-08 -1.497273e-08 -0.0065420108 0 17634400 -0.006542011 -0.006542011 -4.5617462e-08 -8.4609531e-08 -3.5242472e-08 -1.7000383e-08 -0.006542011 0 17634500 -0.0065420112 -0.0065420112 -4.41742e-08 -8.0032378e-08 -3.3516837e-08 -1.8973386e-08 -0.0065420112 0 17634600 -0.0065420114 -0.0065420114 -4.2767271e-08 -7.5573255e-08 -3.183536e-08 -2.0893198e-08 -0.0065420114 0 17634700 -0.0065420116 -0.0065420116 -4.1395646e-08 -7.1228873e-08 -3.0196787e-08 -2.2761278e-08 -0.0065420116 0 17634800 -0.0065420118 -0.0065420118 -4.0058331e-08 -6.6996058e-08 -2.8599942e-08 -2.4578992e-08 -0.0065420118 0 17634900 -0.006542012 -0.006542012 -3.8754368e-08 -6.2871705e-08 -2.7043665e-08 -2.6347733e-08 -0.006542012 0 17635000 -0.0065420122 -0.0065420122 -3.7482826e-08 -5.885282e-08 -2.5526845e-08 -2.8068814e-08 -0.0065420122 0 17635100 -0.0065420123 -0.0065420123 -3.6242804e-08 -5.4936511e-08 -2.4048387e-08 -2.9743515e-08 -0.0065420123 0 17635200 -0.0065420125 -0.0065420125 -3.5033438e-08 -5.1119964e-08 -2.2607255e-08 -3.1373094e-08 -0.0065420125 0 17635300 -0.0065420127 -0.0065420127 -3.3853861e-08 -4.740041e-08 -2.1202412e-08 -3.295876e-08 -0.0065420127 0 17635400 -0.0065420129 -0.0065420129 -3.2703267e-08 -4.3775222e-08 -1.9832869e-08 -3.4501709e-08 -0.0065420129 0 17635500 -0.0065420131 -0.0065420131 -3.1580849e-08 -4.0241802e-08 -1.849767e-08 -3.6003074e-08 -0.0065420131 0 17635600 -0.0065420133 -0.0065420133 -3.0485845e-08 -3.6797677e-08 -1.7195882e-08 -3.7463977e-08 -0.0065420133 0 17635643 -0.0065420134 -0.0065420134 -3.0023227e-08 -3.5343525e-08 -1.6646158e-08 -3.8079997e-08 -0.0065420134 0 Loop time of 43.5656 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654198448731 -0.00654201336921 -0.00654201337108 Force two-norm initial, final = 1.04845e-05 1.36573e-06 Force max component initial, final = 9.93931e-06 2.65689e-07 Final line search alpha, max atom move = 1 2.65689e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.359 | 39.359 | 39.359 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2681 | 1.2681 | 1.2681 | 0.0 | 2.91 Output | 0.040131 | 0.040131 | 0.040131 | 0.0 | 0.09 Modify | 0.047461 | 0.047461 | 0.047461 | 0.0 | 0.11 Other | | 2.851 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17635643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17635643 -0.0065433612 -0.0065433612 -0.0019569808 0.0012415089 -0.00067776092 -0.0064346903 -0.0065433612 0 17635700 -0.0065433639 -0.0065433639 -1.8525007e-06 5.5175664e-05 -7.553316e-06 -5.317985e-05 -0.0065433639 0 17635800 -0.0065433652 -0.0065433652 -1.1678929e-06 -3.1489237e-06 -1.4280049e-06 1.0732498e-06 -0.0065433652 0 17635900 -0.0065433666 -0.0065433666 -1.1335e-06 -3.1628548e-06 -1.3141062e-06 1.0764609e-06 -0.0065433666 0 17636000 -0.0065433678 -0.0065433678 -1.1003207e-06 -3.079932e-06 -1.2788644e-06 1.0578342e-06 -0.0065433678 0 17636100 -0.006543369 -0.006543369 -1.0682999e-06 -2.9991236e-06 -1.244897e-06 1.039121e-06 -0.006543369 0 17636200 -0.0065433701 -0.0065433701 -1.03739e-06 -2.9206089e-06 -1.2119279e-06 1.0203667e-06 -0.0065433701 0 17636300 -0.0065433712 -0.0065433712 -1.0075459e-06 -2.8443207e-06 -1.1799246e-06 1.0016076e-06 -0.0065433712 0 17636400 -0.0065433722 -0.0065433722 -9.7872432e-07 -2.7701929e-06 -1.1488566e-06 9.8287649e-07 -0.0065433722 0 17636500 -0.0065433732 -0.0065433732 -9.5088419e-07 -2.6981617e-06 -1.1186941e-06 9.6420329e-07 -0.0065433732 0 17636600 -0.0065433741 -0.0065433741 -9.2398631e-07 -2.6281651e-06 -1.0894088e-06 9.4561497e-07 -0.0065433741 0 17636700 -0.006543375 -0.006543375 -8.979933e-07 -2.5601429e-06 -1.0609729e-06 9.2713591e-07 -0.006543375 0 17636800 -0.0065433759 -0.0065433759 -8.7286953e-07 -2.4940368e-06 -1.0333598e-06 9.0878803e-07 -0.0065433759 0 17636900 -0.0065433767 -0.0065433767 -8.4858095e-07 -2.4297902e-06 -1.0065437e-06 8.9059106e-07 -0.0065433767 0 17637000 -0.0065433775 -0.0065433775 -8.2509512e-07 -2.3673481e-06 -9.8049982e-07 8.725626e-07 -0.0065433775 0 17637100 -0.0065433783 -0.0065433783 -8.02381e-07 -2.3066574e-06 -9.5520401e-07 8.5471839e-07 -0.0065433783 0 17637200 -0.006543379 -0.006543379 -7.8040902e-07 -2.2476663e-06 -9.3063307e-07 8.3707233e-07 -0.006543379 0 17637300 -0.0065433797 -0.0065433797 -7.5915085e-07 -2.1903248e-06 -9.067645e-07 8.1963676e-07 -0.0065433797 0 17637400 -0.0065433804 -0.0065433804 -7.3857945e-07 -2.1345843e-06 -8.8357656e-07 8.0242248e-07 -0.0065433804 0 17637500 -0.006543381 -0.006543381 -7.1866897e-07 -2.0803975e-06 -8.6104829e-07 7.8543891e-07 -0.006543381 0 17637600 -0.0065433816 -0.0065433816 -6.9939468e-07 -2.0277189e-06 -8.3915934e-07 7.6869417e-07 -0.0065433816 0 17637700 -0.0065433822 -0.0065433822 -6.8073294e-07 -1.976504e-06 -8.1789008e-07 7.5219523e-07 -0.0065433822 0 17637800 -0.0065433828 -0.0065433828 -6.6266109e-07 -1.9267098e-06 -7.972215e-07 7.3594799e-07 -0.0065433828 0 17637900 -0.0065433834 -0.0065433834 -6.4515748e-07 -1.8782945e-06 -7.7713522e-07 7.1995733e-07 -0.0065433834 0 17638000 -0.0065433839 -0.0065433839 -6.2820135e-07 -1.8312178e-06 -7.5761348e-07 7.0422724e-07 -0.0065433839 0 17638100 -0.0065433844 -0.0065433844 -6.1177282e-07 -1.7854403e-06 -7.3863906e-07 6.8876088e-07 -0.0065433844 0 17638200 -0.0065433849 -0.0065433849 -5.9585286e-07 -1.7409239e-06 -7.2019532e-07 6.7356064e-07 -0.0065433849 0 17638300 -0.0065433854 -0.0065433854 -5.8042323e-07 -1.6976317e-06 -7.0226617e-07 6.5862821e-07 -0.0065433854 0 17638400 -0.0065433858 -0.0065433858 -5.6546642e-07 -1.6555279e-06 -6.8483601e-07 6.4396465e-07 -0.0065433858 0 17638500 -0.0065433863 -0.0065433863 -5.5096567e-07 -1.6145776e-06 -6.6788978e-07 6.2957043e-07 -0.0065433863 0 17638600 -0.0065433867 -0.0065433867 -5.3690489e-07 -1.5747473e-06 -6.5141287e-07 6.154455e-07 -0.0065433867 0 17638700 -0.0065433871 -0.0065433871 -5.2326863e-07 -1.5360041e-06 -6.3539113e-07 6.0158937e-07 -0.0065433871 0 17638800 -0.0065433876 -0.0065433876 -5.100421e-07 -1.4983164e-06 -6.1981093e-07 5.8800103e-07 -0.0065433876 0 17638900 -0.0065433879 -0.0065433879 -4.9721105e-07 -1.4616533e-06 -6.0465898e-07 5.7467917e-07 -0.0065433879 0 17639000 -0.0065433883 -0.0065433883 -4.8476185e-07 -1.4259851e-06 -5.8992249e-07 5.6162208e-07 -0.0065433883 0 17639100 -0.0065433887 -0.0065433887 -4.7268138e-07 -1.3912828e-06 -5.7558905e-07 5.4882772e-07 -0.0065433887 0 17639200 -0.0065433891 -0.0065433891 -4.6095704e-07 -1.3575183e-06 -5.6164663e-07 5.3629378e-07 -0.0065433891 0 17639300 -0.0065433894 -0.0065433894 -4.4957672e-07 -1.3246643e-06 -5.4808359e-07 5.2401772e-07 -0.0065433894 0 17639400 -0.0065433897 -0.0065433897 -4.385288e-07 -1.2926945e-06 -5.3488866e-07 5.1199673e-07 -0.0065433897 0 17639500 -0.0065433901 -0.0065433901 -4.2780207e-07 -1.2615831e-06 -5.2205094e-07 5.0022785e-07 -0.0065433901 0 17639600 -0.0065433904 -0.0065433904 -4.1738579e-07 -1.2313054e-06 -5.0955984e-07 4.8870788e-07 -0.0065433904 0 17639700 -0.0065433907 -0.0065433907 -4.0726961e-07 -1.2018372e-06 -4.9740513e-07 4.7743354e-07 -0.0065433907 0 17639800 -0.006543391 -0.006543391 -3.9744358e-07 -1.1731552e-06 -4.8557689e-07 4.6640134e-07 -0.006543391 0 17639900 -0.0065433913 -0.0065433913 -3.8789812e-07 -1.1452366e-06 -4.7406551e-07 4.5560772e-07 -0.0065433913 0 17640000 -0.0065433916 -0.0065433916 -3.7862401e-07 -1.1180594e-06 -4.6286169e-07 4.4504904e-07 -0.0065433916 0 17640100 -0.0065433919 -0.0065433919 -3.6961238e-07 -1.0916023e-06 -4.5195639e-07 4.3472152e-07 -0.0065433919 0 17640200 -0.0065433921 -0.0065433921 -3.6085467e-07 -1.0658445e-06 -4.4134089e-07 4.2462136e-07 -0.0065433921 0 17640300 -0.0065433924 -0.0065433924 -3.5234268e-07 -1.040766e-06 -4.3100673e-07 4.1474466e-07 -0.0065433924 0 17640400 -0.0065433927 -0.0065433927 -3.4406846e-07 -1.0163472e-06 -4.2094569e-07 4.0508753e-07 -0.0065433927 0 17640500 -0.0065433929 -0.0065433929 -3.3602437e-07 -9.925693e-07 -4.1114983e-07 3.9564603e-07 -0.0065433929 0 17640600 -0.0065433932 -0.0065433932 -3.2820306e-07 -9.694139e-07 -4.0161144e-07 3.8641618e-07 -0.0065433932 0 17640700 -0.0065433934 -0.0065433934 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-0.0065434011 -1.2286524e-07 -3.5025135e-07 -1.4663347e-07 1.2828911e-07 -0.0065434011 0 17645300 -0.0065434012 -0.0065434012 -1.2049834e-07 -3.4301861e-07 -1.4365029e-07 1.2517387e-07 -0.0065434012 0 17645400 -0.0065434013 -0.0065434013 -1.181852e-07 -3.3594924e-07 -1.4073418e-07 1.2212782e-07 -0.0065434013 0 17645500 -0.0065434014 -0.0065434014 -1.1592435e-07 -3.2903895e-07 -1.3788339e-07 1.191493e-07 -0.0065434014 0 17645600 -0.0065434016 -0.0065434016 -1.1371441e-07 -3.2228363e-07 -1.3509622e-07 1.1623663e-07 -0.0065434016 0 17645643 -0.0065434016 -0.0065434016 -1.1277944e-07 -3.1942547e-07 -1.3391688e-07 1.1500402e-07 -0.0065434016 0 Loop time of 43.62 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654336124605 -0.00654340161331 -0.00654340161453 Force two-norm initial, final = 1.78478e-05 1.10494e-06 Force max component initial, final = 1.70292e-05 2.04434e-07 Final line search alpha, max atom move = 1 2.04434e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86028 | 0.86028 | 0.86028 | 0.0 | 1.97 Output | 0.04026 | 0.04026 | 0.04026 | 0.0 | 0.09 Modify | 0.063797 | 0.063797 | 0.063797 | 0.0 | 0.15 Other | | 3.056 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17645643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17645643 -0.0065451325 -0.0065451325 -0.002500436 0.0020559178 -0.00086380773 -0.0086934179 -0.0065451325 0 17645700 -0.0065451375 -0.0065451375 -2.5671526e-06 8.2063726e-05 -1.5258744e-05 -7.450644e-05 -0.0065451375 0 17645800 -0.0065451401 -0.0065451401 -1.6918533e-06 -4.0617946e-06 -2.1403761e-06 1.1266106e-06 -0.0065451401 0 17645900 -0.0065451426 -0.0065451426 -1.6430229e-06 -4.1112278e-06 -1.9683651e-06 1.1505242e-06 -0.0065451426 0 17646000 -0.0065451449 -0.0065451449 -1.5959435e-06 -4.011179e-06 -1.9190509e-06 1.1423993e-06 -0.0065451449 0 17646100 -0.0065451472 -0.0065451472 -1.5505391e-06 -3.9134711e-06 -1.8715015e-06 1.1333552e-06 -0.0065451472 0 17646200 -0.0065451493 -0.0065451493 -1.5067389e-06 -3.8184125e-06 -1.8252981e-06 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-0.0065452034 -2.1213926e-07 -5.9271842e-07 -2.8300834e-07 2.3930896e-07 -0.0065452034 0 17655300 -0.0065452036 -0.0065452036 -2.0866946e-07 -5.8295817e-07 -2.7837952e-07 2.3532931e-07 -0.0065452036 0 17655400 -0.0065452038 -0.0065452038 -2.0527517e-07 -5.7340684e-07 -2.7384944e-07 2.3143078e-07 -0.0065452038 0 17655500 -0.0065452039 -0.0065452039 -2.0195442e-07 -5.6405914e-07 -2.6941561e-07 2.276115e-07 -0.0065452039 0 17655600 -0.0065452041 -0.0065452041 -1.9870527e-07 -5.5490991e-07 -2.650756e-07 2.2386972e-07 -0.0065452041 0 17655643 -0.0065452041 -0.0065452041 -1.9732968e-07 -5.5103553e-07 -2.6323765e-07 2.2228414e-07 -0.0065452041 0 Loop time of 43.5002 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654513254908 -0.00654520411574 -0.00654520411721 Force two-norm initial, final = 2.43179e-05 1.21256e-06 Force max component initial, final = 2.30034e-05 2.34631e-07 Final line search alpha, max atom move = 1 2.34631e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.313 | 39.313 | 39.313 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93348 | 0.93348 | 0.93348 | 0.0 | 2.15 Output | 0.0034227 | 0.0034227 | 0.0034227 | 0.0 | 0.01 Modify | 0.010882 | 0.010882 | 0.010882 | 0.0 | 0.03 Other | | 3.24 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17655643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17655643 -0.0065474979 -0.0065474979 -0.0032981447 0.0020581047 -0.0011448733 -0.010807665 -0.0065474979 0 17655700 -0.0065475056 -0.0065475056 -3.3116581e-06 9.503225e-05 -1.3032325e-05 -9.1934899e-05 -0.0065475056 0 17655800 -0.0065475099 -0.0065475099 -2.1878895e-06 -4.5674715e-06 -2.8782546e-06 8.8205761e-07 -0.0065475099 0 17655900 -0.0065475139 -0.0065475139 -2.125345e-06 -4.6292343e-06 -2.6809662e-06 9.3416562e-07 -0.0065475139 0 17656000 -0.0065475178 -0.0065475178 -2.0650996e-06 -4.5225479e-06 -2.6173778e-06 9.4462684e-07 -0.0065475178 0 17656100 -0.0065475215 -0.0065475215 -2.0070344e-06 -4.4182317e-06 -2.5559302e-06 9.5305868e-07 -0.0065475215 0 17656200 -0.0065475251 -0.0065475251 -1.9510547e-06 -4.316638e-06 -2.4961575e-06 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-0.0065476204 -0.0065476204 -3.0312718e-07 -7.6710315e-07 -4.4208605e-07 2.9980767e-07 -0.0065476204 0 17665300 -0.0065476207 -0.0065476207 -2.9861623e-07 -7.5577762e-07 -4.3559058e-07 2.955195e-07 -0.0065476207 0 17665400 -0.006547621 -0.006547621 -2.9420057e-07 -7.4468596e-07 -4.2922892e-07 2.9131316e-07 -0.006547621 0 17665500 -0.0065476213 -0.0065476213 -2.8987771e-07 -7.3382241e-07 -4.2299775e-07 2.8718704e-07 -0.0065476213 0 17665600 -0.0065476216 -0.0065476216 -2.8564524e-07 -7.2318137e-07 -4.1689388e-07 2.8313951e-07 -0.0065476216 0 17665643 -0.0065476217 -0.0065476217 -2.8385249e-07 -7.1867277e-07 -4.1430756e-07 2.8142286e-07 -0.0065476217 0 Loop time of 43.6153 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654749792126 -0.00654762171176 -0.00654762171452 Force two-norm initial, final = 3.00216e-05 1.66214e-06 Force max component initial, final = 2.85921e-05 4.01984e-07 Final line search alpha, max atom move = 1 4.01984e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.33 | 39.33 | 39.33 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8804 | 0.8804 | 0.8804 | 0.0 | 2.02 Output | 0.064537 | 0.064537 | 0.064537 | 0.0 | 0.15 Modify | 0.0678 | 0.0678 | 0.0678 | 0.0 | 0.16 Other | | 3.273 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17665643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17665643 -0.0065504022 -0.0065504022 -0.0039688768 0.002113005 -0.0015200731 -0.012499562 -0.0065504022 0 17665700 -0.0065504126 -0.0065504126 -3.893899e-06 0.00010991969 -1.5313147e-05 -0.00010628824 -0.0065504126 0 17665800 -0.0065504188 -0.0065504188 -2.5757451e-06 -4.4762969e-06 -3.6520754e-06 4.0113689e-07 -0.0065504188 0 17665900 -0.0065504247 -0.0065504247 -2.5026873e-06 -4.5709401e-06 -3.4212982e-06 4.841765e-07 -0.0065504247 0 17666000 -0.0065504303 -0.0065504303 -2.4323622e-06 -4.4700298e-06 -3.3439595e-06 5.1690271e-07 -0.0065504303 0 17666100 -0.0065504357 -0.0065504357 -2.3646156e-06 -4.3712069e-06 -3.2691158e-06 5.464757e-07 -0.0065504357 0 17666200 -0.0065504409 -0.0065504409 -2.2993341e-06 -4.2748968e-06 -3.1962339e-06 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-0.0065505911 -0.0065505911 -3.852767e-07 -8.336671e-07 -6.216562e-07 2.9949321e-07 -0.0065505911 0 17675300 -0.0065505916 -0.0065505916 -3.7994967e-07 -8.2221334e-07 -6.1314269e-07 2.9550701e-07 -0.0065505916 0 17675400 -0.0065505921 -0.0065505921 -3.7473223e-07 -8.1098928e-07 -6.0479966e-07 2.9159225e-07 -0.0065505921 0 17675500 -0.0065505927 -0.0065505927 -3.6962155e-07 -7.9998939e-07 -5.9662304e-07 2.8774776e-07 -0.0065505927 0 17675600 -0.0065505932 -0.0065505932 -3.6461488e-07 -7.8920827e-07 -5.886088e-07 2.8397242e-07 -0.0065505932 0 17675643 -0.0065505934 -0.0065505934 -3.6249334e-07 -7.8463836e-07 -5.8521164e-07 2.8236998e-07 -0.0065505934 0 Loop time of 44.6763 on 1 procs for 10000 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655040217821 -0.00655059338722 -0.00655059339231 Force two-norm initial, final = 3.4711e-05 2.25603e-06 Force max component initial, final = 3.30593e-05 5.64152e-07 Final line search alpha, max atom move = 1 5.64152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.729 | 40.729 | 40.729 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0313 | 1.0313 | 1.0313 | 0.0 | 2.31 Output | 0.020353 | 0.020353 | 0.020353 | 0.0 | 0.05 Modify | 0.010836 | 0.010836 | 0.010836 | 0.0 | 0.02 Other | | 2.885 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17675643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17675643 -0.0065535204 -0.0065535204 -0.0041235278 0.002592182 -0.0015044173 -0.013458348 -0.0065535204 0 17675700 -0.006553533 -0.006553533 -4.1115111e-06 0.00012536025 -1.9421705e-05 -0.00011827308 -0.006553533 0 17675800 -0.0065535408 -0.0065535408 -2.7574316e-06 -3.7017563e-06 -4.3666967e-06 -2.0384168e-07 -0.0065535408 0 17675900 -0.0065535482 -0.0065535482 -2.6800261e-06 -3.8448711e-06 -4.1019082e-06 -9.3299038e-08 -0.0065535482 0 17676000 -0.0065535554 -0.0065535554 -2.605556e-06 -3.7625412e-06 -4.0131309e-06 -4.0995948e-08 -0.0065535554 0 17676100 -0.0065535623 -0.0065535623 -2.533841e-06 -3.681748e-06 -3.9271279e-06 7.3529486e-09 -0.0065535623 0 17676200 -0.0065535689 -0.0065535689 -2.4647585e-06 -3.6030025e-06 -3.8432947e-06 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-8.5369075e-07 -9.1036537e-07 2.6066167e-07 -0.0065537674 0 17684400 -0.0065537684 -0.0065537684 -4.9423167e-07 -8.4196975e-07 -8.9785101e-07 2.5712573e-07 -0.0065537684 0 17684500 -0.0065537693 -0.0065537693 -4.8747723e-07 -8.3048584e-07 -8.8558996e-07 2.5364412e-07 -0.0065537693 0 17684600 -0.0065537703 -0.0065537703 -4.8086429e-07 -8.1923339e-07 -8.7357617e-07 2.5021669e-07 -0.0065537703 0 17684700 -0.0065537712 -0.0065537712 -4.743891e-07 -8.082068e-07 -8.6180371e-07 2.4684321e-07 -0.0065537712 0 17684800 -0.0065537721 -0.0065537721 -4.6804802e-07 -7.9740071e-07 -8.502668e-07 2.4352345e-07 -0.0065537721 0 17684900 -0.006553773 -0.006553773 -4.6183753e-07 -7.8680983e-07 -8.3895984e-07 2.4025709e-07 -0.006553773 0 17685000 -0.0065537739 -0.0065537739 -4.5575423e-07 -7.7642908e-07 -8.2787737e-07 2.3704376e-07 -0.0065537739 0 17685100 -0.0065537747 -0.0065537747 -4.4979479e-07 -7.6625343e-07 -8.1701402e-07 2.3388308e-07 -0.0065537747 0 17685200 -0.0065537756 -0.0065537756 -4.4395602e-07 -7.5627803e-07 -8.0636463e-07 2.307746e-07 -0.0065537756 0 17685300 -0.0065537764 -0.0065537764 -4.3823481e-07 -7.4649815e-07 -7.9592413e-07 2.2771785e-07 -0.0065537764 0 17685400 -0.0065537773 -0.0065537773 -4.3262812e-07 -7.3690917e-07 -7.8568757e-07 2.2471237e-07 -0.0065537773 0 17685500 -0.0065537781 -0.0065537781 -4.2713305e-07 -7.2750659e-07 -7.7565018e-07 2.217576e-07 -0.0065537781 0 17685600 -0.0065537789 -0.0065537789 -4.2174677e-07 -7.1828604e-07 -7.6580726e-07 2.18853e-07 -0.0065537789 0 17685643 -0.0065537793 -0.0065537793 -4.1946342e-07 -7.143761e-07 -7.6163345e-07 2.1761929e-07 -0.0065537793 0 Loop time of 44.0858 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655352039057 -0.00655377926411 -0.00655377927221 Force two-norm initial, final = 3.75501e-05 2.84645e-06 Force max component initial, final = 3.55839e-05 7.05934e-07 Final line search alpha, max atom move = 1 7.05934e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.167 | 40.167 | 40.167 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98661 | 0.98661 | 0.98661 | 0.0 | 2.24 Output | 0.019744 | 0.019744 | 0.019744 | 0.0 | 0.04 Modify | 0.031276 | 0.031276 | 0.031276 | 0.0 | 0.07 Other | | 2.881 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17685643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17685643 -0.0065567041 -0.0065567041 -0.004055252 0.0030800982 -0.0015819852 -0.013663869 -0.0065567041 0 17685700 -0.0065567178 -0.0065567178 -4.0258058e-06 0.00014019558 -2.8422956e-05 -0.00012385004 -0.0065567178 0 17685800 -0.0065567266 -0.0065567266 -2.7138687e-06 -2.3698378e-06 -4.986306e-06 -7.8546232e-07 -0.0065567266 0 17685900 -0.006556735 -0.006556735 -2.6386007e-06 -2.5748521e-06 -4.6838219e-06 -6.5712808e-07 -0.006556735 0 17686000 -0.0065567431 -0.0065567431 -2.5662285e-06 -2.5202554e-06 -4.5861203e-06 -5.9230967e-07 -0.0065567431 0 17686100 -0.0065567509 -0.0065567509 -2.4965556e-06 -2.4664687e-06 -4.4914175e-06 -5.3178069e-07 -0.0065567509 0 17686200 -0.0065567585 -0.0065567585 -2.4294613e-06 -2.4141044e-06 -4.3990268e-06 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-0.0065570108 0 17695200 -0.006557012 -0.006557012 -4.712449e-07 -5.3898918e-07 -9.8275134e-07 1.0800581e-07 -0.006557012 0 17695300 -0.0065570132 -0.0065570132 -4.6560508e-07 -5.3244764e-07 -9.7063483e-07 1.0626723e-07 -0.0065570132 0 17695400 -0.0065570144 -0.0065570144 -4.6007494e-07 -5.2603036e-07 -9.5875006e-07 1.0455559e-07 -0.0065570144 0 17695500 -0.0065570155 -0.0065570155 -4.5465172e-07 -5.1973447e-07 -9.4709167e-07 1.0287099e-07 -0.0065570155 0 17695600 -0.0065570166 -0.0065570166 -4.493327e-07 -5.1355714e-07 -9.3565442e-07 1.0121345e-07 -0.0065570166 0 17695643 -0.0065570171 -0.0065570171 -4.4707691e-07 -5.1093666e-07 -9.3080312e-07 1.0050904e-07 -0.0065570171 0 Loop time of 43.6675 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655670414373 -0.00655701710969 -0.00655701712095 Force two-norm initial, final = 3.84581e-05 3.35452e-06 Force max component initial, final = 3.61152e-05 8.16029e-07 Final line search alpha, max atom move = 1 8.16029e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.553 | 39.553 | 39.553 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0882 | 1.0882 | 1.0882 | 0.0 | 2.49 Output | 0.0034444 | 0.0034444 | 0.0034444 | 0.0 | 0.01 Modify | 0.031265 | 0.031265 | 0.031265 | 0.0 | 0.07 Other | | 2.992 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17695643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17695643 -0.006559948 -0.006559948 -0.004016751 0.0025666302 -0.0015828519 -0.013034031 -0.006559948 0 17695700 -0.0065599608 -0.0065599608 -3.7091342e-06 0.00013080052 -2.3820422e-05 -0.0001181075 -0.0065599608 0 17695800 -0.0065599696 -0.0065599696 -2.4452783e-06 -8.382985e-07 -5.3420596e-06 -1.1554769e-06 -0.0065599696 0 17695900 -0.0065599781 -0.0065599781 -2.3785397e-06 -1.0532504e-06 -5.0556925e-06 -1.0266762e-06 -0.0065599781 0 17696000 -0.0065599864 -0.0065599864 -2.3144181e-06 -1.0295366e-06 -4.9532848e-06 -9.6043296e-07 -0.0065599864 0 17696100 -0.0065599943 -0.0065599943 -2.2527078e-06 -1.0060021e-06 -4.8538747e-06 -8.9824668e-07 -0.0065599943 0 17696200 -0.006560002 -0.006560002 -2.1933e-06 -9.8321554e-07 -4.7568378e-06 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-2.4097187e-08 -0.0065602498 0 17703400 -0.0065602516 -0.0065602516 -5.734698e-07 -2.8870514e-07 -1.4072144e-06 -2.4489893e-08 -0.0065602516 0 17703500 -0.0065602533 -0.0065602533 -5.6614822e-07 -2.8512298e-07 -1.3884213e-06 -2.490043e-08 -0.0065602533 0 17703600 -0.006560255 -0.006560255 -5.5898188e-07 -2.8161249e-07 -1.3700067e-06 -2.5326436e-08 -0.006560255 0 17703700 -0.0065602567 -0.0065602567 -5.5196642e-07 -2.7817183e-07 -1.3519618e-06 -2.5765664e-08 -0.0065602567 0 17703800 -0.0065602584 -0.0065602584 -5.4509769e-07 -2.7479928e-07 -1.3342777e-06 -2.6216073e-08 -0.0065602584 0 17703900 -0.00656026 -0.00656026 -5.3837165e-07 -2.7149311e-07 -1.3169461e-06 -2.6675743e-08 -0.00656026 0 17704000 -0.0065602617 -0.0065602617 -5.317844e-07 -2.6825167e-07 -1.2999586e-06 -2.7142919e-08 -0.0065602617 0 17704100 -0.0065602633 -0.0065602633 -5.2533215e-07 -2.6507335e-07 -1.2833072e-06 -2.7615931e-08 -0.0065602633 0 17704200 -0.0065602649 -0.0065602649 -5.1901126e-07 -2.619566e-07 -1.2669839e-06 -2.8093278e-08 -0.0065602649 0 17704300 -0.0065602665 -0.0065602665 -5.128182e-07 -2.588999e-07 -1.2509812e-06 -2.8573545e-08 -0.0065602665 0 17704400 -0.006560268 -0.006560268 -5.0674955e-07 -2.5590175e-07 -1.2352914e-06 -2.9055464e-08 -0.006560268 0 17704500 -0.0065602696 -0.0065602696 -5.0080201e-07 -2.5296075e-07 -1.2199075e-06 -2.9537801e-08 -0.0065602696 0 17704600 -0.0065602711 -0.0065602711 -4.9497236e-07 -2.5007551e-07 -1.2048221e-06 -3.0019473e-08 -0.0065602711 0 17704700 -0.0065602726 -0.0065602726 -4.8925753e-07 -2.4724465e-07 -1.1900284e-06 -3.0499478e-08 -0.0065602726 0 17704800 -0.0065602741 -0.0065602741 -4.8365448e-07 -2.4446687e-07 -1.1755197e-06 -3.0976869e-08 -0.0065602741 0 17704900 -0.0065602756 -0.0065602756 -4.7816034e-07 -2.4174091e-07 -1.1612893e-06 -3.1450812e-08 -0.0065602756 0 17705000 -0.0065602771 -0.0065602771 -4.7277227e-07 -2.3906551e-07 -1.1473308e-06 -3.1920522e-08 -0.0065602771 0 17705100 -0.0065602786 -0.0065602786 -4.6748755e-07 -2.3643947e-07 -1.1336379e-06 -3.2385299e-08 -0.0065602786 0 17705200 -0.00656028 -0.00656028 -4.6230354e-07 -2.3386162e-07 -1.1202045e-06 -3.28445e-08 -0.00656028 0 17705300 -0.0065602814 -0.0065602814 -4.5721767e-07 -2.3133081e-07 -1.1070247e-06 -3.3297521e-08 -0.0065602814 0 17705400 -0.0065602829 -0.0065602829 -4.5222748e-07 -2.2884595e-07 -1.0940926e-06 -3.3743885e-08 -0.0065602829 0 17705500 -0.0065602843 -0.0065602843 -4.4733053e-07 -2.2640593e-07 -1.0814026e-06 -3.418306e-08 -0.0065602843 0 17705600 -0.0065602857 -0.0065602857 -4.4252451e-07 -2.2400973e-07 -1.0689491e-06 -3.4614644e-08 -0.0065602857 0 17705643 -0.0065602862 -0.0065602862 -4.404853e-07 -2.2299257e-07 -1.0636655e-06 -3.4797791e-08 -0.0065602862 0 Loop time of 43.3713 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655994802517 -0.00656028623484 -0.00656028624864 Force two-norm initial, final = 3.6618e-05 3.71597e-06 Force max component initial, final = 3.44391e-05 8.82125e-07 Final line search alpha, max atom move = 1 8.82125e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.288 | 39.288 | 39.288 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96978 | 0.96978 | 0.96978 | 0.0 | 2.24 Output | 0.064652 | 0.064652 | 0.064652 | 0.0 | 0.15 Modify | 0.027052 | 0.027052 | 0.027052 | 0.0 | 0.06 Other | | 3.022 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17705643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17705643 -0.0065628146 -0.0065628146 -0.0034143653 0.0022942839 -0.0014534039 -0.011083976 -0.0065628146 0 17705700 -0.0065628245 -0.0065628245 -2.9737407e-06 0.00011781804 -2.4986447e-05 -0.00010175281 -0.0065628245 0 17705800 -0.006562832 -0.006562832 -1.9169226e-06 5.7320421e-07 -5.1978453e-06 -1.1261268e-06 -0.006562832 0 17705900 -0.0065628391 -0.0065628391 -1.8666406e-06 3.5023312e-07 -4.9311907e-06 -1.0189642e-06 -0.0065628391 0 17706000 -0.0065628461 -0.0065628461 -1.8183605e-06 3.4566032e-07 -4.8333584e-06 -9.6738329e-07 -0.0065628461 0 17706100 -0.0065628529 -0.0065628529 -1.7718928e-06 3.4152813e-07 -4.738351e-06 -9.1885547e-07 -0.0065628529 0 17706200 -0.0065628594 -0.0065628594 -1.7271552e-06 3.3730248e-07 -4.6455992e-06 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-4.9786603e-07 9.7671368e-08 -1.4330689e-06 -1.582006e-07 -0.0065630903 0 17713500 -0.006563092 -0.006563092 -4.9214668e-07 9.6021425e-08 -1.4148952e-06 -1.5756621e-07 -0.006563092 0 17713600 -0.0065630938 -0.0065630938 -4.8654377e-07 9.4405768e-08 -1.3970828e-06 -1.5695425e-07 -0.0065630938 0 17713700 -0.0065630955 -0.0065630955 -4.8105411e-07 9.2823702e-08 -1.3796231e-06 -1.563629e-07 -0.0065630955 0 17713800 -0.0065630973 -0.0065630973 -4.7567459e-07 9.1274558e-08 -1.3625078e-06 -1.5579048e-07 -0.0065630973 0 17713900 -0.006563099 -0.006563099 -4.7040221e-07 8.9757645e-08 -1.3457289e-06 -1.5523539e-07 -0.006563099 0 17714000 -0.0065631007 -0.0065631007 -4.6523407e-07 8.8272309e-08 -1.3292783e-06 -1.5469618e-07 -0.0065631007 0 17714100 -0.0065631024 -0.0065631024 -4.6016738e-07 8.6817888e-08 -1.3131486e-06 -1.5417146e-07 -0.0065631024 0 17714200 -0.006563104 -0.006563104 -4.551994e-07 8.539377e-08 -1.297332e-06 -1.5365995e-07 -0.006563104 0 17714300 -0.0065631057 -0.0065631057 -4.5032755e-07 8.3999284e-08 -1.2818215e-06 -1.5316046e-07 -0.0065631057 0 17714400 -0.0065631073 -0.0065631073 -4.4554926e-07 8.2633826e-08 -1.2666097e-06 -1.5267187e-07 -0.0065631073 0 17714500 -0.0065631089 -0.0065631089 -4.4086207e-07 8.129679e-08 -1.2516898e-06 -1.5219315e-07 -0.0065631089 0 17714600 -0.0065631105 -0.0065631105 -4.3626363e-07 7.998757e-08 -1.2370551e-06 -1.5172336e-07 -0.0065631105 0 17714700 -0.0065631121 -0.0065631121 -4.3175163e-07 7.8705558e-08 -1.2226989e-06 -1.5126158e-07 -0.0065631121 0 17714800 -0.0065631137 -0.0065631137 -4.2732383e-07 7.7450198e-08 -1.2086147e-06 -1.50807e-07 -0.0065631137 0 17714900 -0.0065631153 -0.0065631153 -4.2297809e-07 7.6220887e-08 -1.1947963e-06 -1.5035882e-07 -0.0065631153 0 17715000 -0.0065631168 -0.0065631168 -4.187123e-07 7.5017101e-08 -1.1812376e-06 -1.4991636e-07 -0.0065631168 0 17715100 -0.0065631183 -0.0065631183 -4.1452445e-07 7.3838269e-08 -1.1679327e-06 -1.4947894e-07 -0.0065631183 0 17715200 -0.0065631199 -0.0065631199 -4.1041257e-07 7.2683851e-08 -1.1548756e-06 -1.4904597e-07 -0.0065631199 0 17715300 -0.0065631214 -0.0065631214 -4.0637477e-07 7.1553315e-08 -1.1420607e-06 -1.4861688e-07 -0.0065631214 0 17715400 -0.0065631229 -0.0065631229 -4.0240919e-07 7.0446158e-08 -1.1294826e-06 -1.4819114e-07 -0.0065631229 0 17715500 -0.0065631244 -0.0065631244 -3.9851405e-07 6.9361847e-08 -1.1171357e-06 -1.4776828e-07 -0.0065631244 0 17715600 -0.0065631258 -0.0065631258 -3.9468762e-07 6.8299898e-08 -1.1050149e-06 -1.4734787e-07 -0.0065631258 0 17715643 -0.0065631265 -0.0065631265 -3.9306296e-07 6.7850011e-08 -1.0998711e-06 -1.4716775e-07 -0.0065631265 0 Loop time of 43.3465 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656281463213 -0.00656312646116 -0.00656312647581 Force two-norm initial, final = 3.13887e-05 3.82755e-06 Force max component initial, final = 2.92771e-05 8.79484e-07 Final line search alpha, max atom move = 1 8.79484e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1701 | 1.1701 | 1.1701 | 0.0 | 2.70 Output | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.05 Modify | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.07 Other | | 2.929 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17715643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17715643 -0.006564913 -0.006564913 -0.0023777453 0.0017780186 -0.0011736153 -0.0077376391 -0.006564913 0 17715700 -0.0065649186 -0.0065649186 -1.9666509e-06 8.984509e-05 -2.4003704e-05 -7.1741339e-05 -0.0065649186 0 17715800 -0.0065649234 -0.0065649234 -1.2342216e-06 1.273669e-06 -4.2679239e-06 -7.0840978e-07 -0.0065649234 0 17715900 -0.0065649281 -0.0065649281 -1.2050284e-06 1.0820287e-06 -4.0544611e-06 -6.4265267e-07 -0.0065649281 0 17716000 -0.0065649327 -0.0065649327 -1.1769994e-06 1.0618567e-06 -3.9756946e-06 -6.1716041e-07 -0.0065649327 0 17716100 -0.0065649371 -0.0065649371 -1.1499875e-06 1.0424691e-06 -3.8992192e-06 -5.9321247e-07 -0.0065649371 0 17716200 -0.0065649414 -0.0065649414 -1.1239468e-06 1.0234322e-06 -3.824585e-06 -5.7068769e-07 -0.0065649414 0 17716300 -0.0065649456 -0.0065649456 -1.0988343e-06 1.0047426e-06 -3.7517439e-06 -5.4950173e-07 -0.0065649456 0 17716400 -0.0065649498 -0.0065649498 -1.074609e-06 9.8639811e-07 -3.6806499e-06 -5.2957515e-07 -0.0065649498 0 17716500 -0.0065649538 -0.0065649538 -1.0512319e-06 9.6839602e-07 -3.6112584e-06 -5.1083322e-07 -0.0065649538 0 17716600 -0.0065649577 -0.0065649577 -1.028666e-06 9.5073334e-07 -3.5435258e-06 -4.9320556e-07 -0.0065649577 0 17716700 -0.0065649615 -0.0065649615 -1.0068763e-06 9.3340691e-07 -3.4774098e-06 -4.7662587e-07 -0.0065649615 0 17716800 -0.0065649653 -0.0065649653 -9.8582922e-07 9.1641325e-07 -3.4128691e-06 -4.6103176e-07 -0.0065649653 0 17716900 -0.0065649689 -0.0065649689 -9.6549313e-07 8.9974874e-07 -3.3498636e-06 -4.4636449e-07 -0.0065649689 0 17717000 -0.0065649725 -0.0065649725 -9.4583776e-07 8.8340955e-07 -3.2883541e-06 -4.3256872e-07 -0.0065649725 0 17717100 -0.006564976 -0.006564976 -9.2683441e-07 8.6739167e-07 -3.2283025e-06 -4.195924e-07 -0.006564976 0 17717200 -0.0065649794 -0.0065649794 -9.0845571e-07 8.5169098e-07 -3.1696716e-06 -4.0738648e-07 -0.0065649794 0 17717300 -0.0065649827 -0.0065649827 -8.9067567e-07 8.3630322e-07 -3.1124254e-06 -3.959048e-07 -0.0065649827 0 17717400 -0.006564986 -0.006564986 -8.7346952e-07 8.2122401e-07 -3.0565287e-06 -3.8510391e-07 -0.006564986 0 17717500 -0.0065649892 -0.0065649892 -8.5681367e-07 8.0644888e-07 -3.001947e-06 -3.7494289e-07 -0.0065649892 0 17717600 -0.0065649924 -0.0065649924 -8.4068567e-07 7.9197331e-07 -2.9486471e-06 -3.6538325e-07 -0.0065649924 0 17717700 -0.0065649955 -0.0065649955 -8.2506412e-07 7.7779268e-07 -2.8965963e-06 -3.5638871e-07 -0.0065649955 0 17717800 -0.0065649985 -0.0065649985 -8.0992865e-07 7.6390231e-07 -2.8457631e-06 -3.4792517e-07 -0.0065649985 0 17717900 -0.0065650015 -0.0065650015 -7.9525981e-07 7.5029752e-07 -2.7961165e-06 -3.399605e-07 -0.0065650015 0 17718000 -0.0065650044 -0.0065650044 -7.810391e-07 7.3697356e-07 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6.2890957e-07 -2.3586694e-06 -2.8190435e-07 -0.0065650286 0 17719000 -0.006565031 -0.006565031 -6.5996558e-07 6.1813251e-07 -2.3202528e-06 -2.7777646e-07 -0.006565031 0 17719100 -0.0065650335 -0.0065650335 -6.4966895e-07 6.0758438e-07 -2.2827092e-06 -2.7388203e-07 -0.0065650335 0 17719200 -0.0065650359 -0.0065650359 -6.3965415e-07 5.9726063e-07 -2.2460166e-06 -2.7020647e-07 -0.0065650359 0 17719300 -0.0065650383 -0.0065650383 -6.2991102e-07 5.8715675e-07 -2.2101537e-06 -2.6673611e-07 -0.0065650383 0 17719400 -0.0065650406 -0.0065650406 -6.204298e-07 5.7726831e-07 -2.1750996e-06 -2.6345809e-07 -0.0065650406 0 17719500 -0.0065650429 -0.0065650429 -6.1120115e-07 5.675909e-07 -2.140834e-06 -2.603603e-07 -0.0065650429 0 17719600 -0.0065650452 -0.0065650452 -6.0221615e-07 5.5812016e-07 -2.1073372e-06 -2.5743138e-07 -0.0065650452 0 17719700 -0.0065650474 -0.0065650474 -5.9346626e-07 5.4885183e-07 -2.07459e-06 -2.5466063e-07 -0.0065650474 0 17719800 -0.0065650496 -0.0065650496 -5.8494325e-07 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-3.8111623e-07 3.1477632e-07 -1.2520419e-06 -2.0608312e-07 -0.0065651153 0 17723500 -0.0065651168 -0.0065651168 -3.7738999e-07 3.1064281e-07 -1.2374402e-06 -2.0537257e-07 -0.0065651168 0 17723600 -0.0065651184 -0.0065651184 -3.7373393e-07 3.0659286e-07 -1.2231237e-06 -2.0467097e-07 -0.0065651184 0 17723700 -0.0065651199 -0.0065651199 -3.7014617e-07 3.0262456e-07 -1.2090855e-06 -2.0397757e-07 -0.0065651199 0 17723800 -0.0065651214 -0.0065651214 -3.6662493e-07 2.9873599e-07 -1.1953191e-06 -2.0329167e-07 -0.0065651214 0 17723900 -0.0065651229 -0.0065651229 -3.6316845e-07 2.9492533e-07 -1.1818181e-06 -2.0261262e-07 -0.0065651229 0 17724000 -0.0065651243 -0.0065651243 -3.5977505e-07 2.9119079e-07 -1.1685761e-06 -2.0193982e-07 -0.0065651243 0 17724100 -0.0065651258 -0.0065651258 -3.564431e-07 2.875306e-07 -1.1555872e-06 -2.0127274e-07 -0.0065651258 0 17724200 -0.0065651272 -0.0065651272 -3.5317102e-07 2.8394304e-07 -1.1428452e-06 -2.0061087e-07 -0.0065651272 0 17724300 -0.0065651287 -0.0065651287 -3.4995729e-07 2.8042643e-07 -1.1303446e-06 -1.9995372e-07 -0.0065651287 0 17724400 -0.0065651301 -0.0065651301 -3.4680041e-07 2.7697915e-07 -1.1180795e-06 -1.9930086e-07 -0.0065651301 0 17724500 -0.0065651315 -0.0065651315 -3.4369896e-07 2.7359961e-07 -1.1060446e-06 -1.986519e-07 -0.0065651315 0 17724600 -0.006565133 -0.006565133 -3.4065154e-07 2.7028622e-07 -1.0942344e-06 -1.9800646e-07 -0.006565133 0 17724700 -0.0065651344 -0.0065651344 -3.376568e-07 2.6703749e-07 -1.0826437e-06 -1.9736422e-07 -0.0065651344 0 17724800 -0.0065651358 -0.0065651358 -3.3471346e-07 2.6385191e-07 -1.0712674e-06 -1.9672487e-07 -0.0065651358 0 17724900 -0.0065651371 -0.0065651371 -3.3182023e-07 2.6072803e-07 -1.0601006e-06 -1.9608811e-07 -0.0065651371 0 17725000 -0.0065651385 -0.0065651385 -3.2897589e-07 2.5766445e-07 -1.0491384e-06 -1.9545368e-07 -0.0065651385 0 17725100 -0.0065651399 -0.0065651399 -3.2617926e-07 2.5465978e-07 -1.0383762e-06 -1.9482139e-07 -0.0065651399 0 17725200 -0.0065651412 -0.0065651412 -3.2342918e-07 2.5171267e-07 -1.0278092e-06 -1.9419098e-07 -0.0065651412 0 17725300 -0.0065651426 -0.0065651426 -3.2072453e-07 2.488218e-07 -1.0174331e-06 -1.9356227e-07 -0.0065651426 0 17725400 -0.0065651439 -0.0065651439 -3.1806423e-07 2.4598589e-07 -1.0072435e-06 -1.929351e-07 -0.0065651439 0 17725500 -0.0065651452 -0.0065651452 -3.1544723e-07 2.4320368e-07 -9.9723608e-07 -1.9230929e-07 -0.0065651452 0 17725600 -0.0065651466 -0.0065651466 -3.128725e-07 2.4047395e-07 -9.8740673e-07 -1.9168472e-07 -0.0065651466 0 17725643 -0.0065651471 -0.0065651471 -3.1177811e-07 2.39316e-07 -9.8323384e-07 -1.9141649e-07 -0.0065651471 0 Loop time of 43.3959 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656491299218 -0.00656514711684 -0.00656514712995 Force two-norm initial, final = 2.23309e-05 3.62149e-06 Force max component initial, final = 2.04326e-05 7.89804e-07 Final line search alpha, max atom move = 1 7.89804e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.179 | 39.179 | 39.179 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2804 | 1.2804 | 1.2804 | 0.0 | 2.95 Output | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.05 Modify | 0.0312 | 0.0312 | 0.0312 | 0.0 | 0.07 Other | | 2.882 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17725643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17725643 -0.0065658563 -0.0065658563 -0.00092735294 0.0010185957 -0.00073904394 -0.0030616106 -0.0065658563 0 17725700 -0.006565858 -0.006565858 -8.5896675e-07 4.6514537e-05 -2.0201819e-05 -2.8889618e-05 -0.006565858 0 17725800 -0.0065658601 -0.0065658601 -5.6376857e-07 9.1308379e-07 -2.3712486e-06 -2.3314091e-07 -0.0065658601 0 17725900 -0.0065658621 -0.0065658621 -5.5425188e-07 8.0143851e-07 -2.2508853e-06 -2.1330884e-07 -0.0065658621 0 17726000 -0.0065658641 -0.0065658641 -5.450919e-07 7.8657095e-07 -2.2112874e-06 -2.1055927e-07 -0.0065658641 0 17726100 -0.0065658661 -0.0065658661 -5.3620948e-07 7.7228908e-07 -2.1728811e-06 -2.0803643e-07 -0.0065658661 0 17726200 -0.0065658681 -0.0065658681 -5.275934e-07 7.5833675e-07 -2.1354083e-06 -2.0570861e-07 -0.0065658681 0 17726300 -0.00656587 -0.00656587 -5.1923311e-07 7.4470591e-07 -2.0988435e-06 -2.0356172e-07 -0.00656587 0 17726400 -0.0065658719 -0.0065658719 -5.1111859e-07 7.3138926e-07 -2.0631624e-06 -2.0158262e-07 -0.0065658719 0 17726500 -0.0065658738 -0.0065658738 -5.0324029e-07 7.1837966e-07 -2.0283415e-06 -1.9975905e-07 -0.0065658738 0 17726600 -0.0065658757 -0.0065658757 -4.9558905e-07 7.0567007e-07 -1.9943577e-06 -1.9807948e-07 -0.0065658757 0 17726700 -0.0065658775 -0.0065658775 -4.8815617e-07 6.9325359e-07 -1.9611889e-06 -1.9653319e-07 -0.0065658775 0 17726800 -0.0065658793 -0.0065658793 -4.8093335e-07 6.8112344e-07 -1.9288133e-06 -1.9511014e-07 -0.0065658793 0 17726900 -0.0065658811 -0.0065658811 -4.7391265e-07 6.6927294e-07 -1.8972099e-06 -1.9380096e-07 -0.0065658811 0 17727000 -0.0065658829 -0.0065658829 -4.6708651e-07 6.5769559e-07 -1.8663582e-06 -1.9259691e-07 -0.0065658829 0 17727100 -0.0065658846 -0.0065658846 -4.6044768e-07 6.4638497e-07 -1.8362382e-06 -1.9148978e-07 -0.0065658846 0 17727200 -0.0065658863 -0.0065658863 -4.5398926e-07 6.3533477e-07 -1.8068306e-06 -1.9047197e-07 -0.0065658863 0 17727300 -0.006565888 -0.006565888 -4.4770463e-07 6.2453888e-07 -1.7781164e-06 -1.8953634e-07 -0.006565888 0 17727400 -0.0065658897 -0.0065658897 -4.4158749e-07 6.1399123e-07 -1.7500774e-06 -1.8867626e-07 -0.0065658897 0 17727500 -0.0065658914 -0.0065658914 -4.3563181e-07 6.0368591e-07 -1.7226958e-06 -1.8788555e-07 -0.0065658914 0 17727600 -0.006565893 -0.006565893 -4.2983178e-07 5.9361714e-07 -1.6959541e-06 -1.871584e-07 -0.006565893 0 17727700 -0.0065658946 -0.0065658946 -4.2418191e-07 5.8377925e-07 -1.6698355e-06 -1.8648946e-07 -0.0065658946 0 17727800 -0.0065658962 -0.0065658962 -4.186769e-07 5.7416668e-07 -1.6443237e-06 -1.8587372e-07 -0.0065658962 0 17727900 -0.0065658978 -0.0065658978 -4.1331168e-07 5.6477402e-07 -1.6194026e-06 -1.8530649e-07 -0.0065658978 0 17728000 -0.0065658994 -0.0065658994 -4.0808141e-07 5.5559595e-07 -1.5950567e-06 -1.8478346e-07 -0.0065658994 0 17728100 -0.006565901 -0.006565901 -4.0298144e-07 5.4662727e-07 -1.571271e-06 -1.8430056e-07 -0.006565901 0 17728200 -0.0065659025 -0.0065659025 -3.9800731e-07 5.3786291e-07 -1.5480308e-06 -1.8385405e-07 -0.0065659025 0 17728300 -0.0065659041 -0.0065659041 -3.9315477e-07 5.292979e-07 -1.5253218e-06 -1.8344044e-07 -0.0065659041 0 17728400 -0.0065659056 -0.0065659056 -3.8841973e-07 5.2092736e-07 -1.5031301e-06 -1.8305649e-07 -0.0065659056 0 17728500 -0.0065659071 -0.0065659071 -3.8379826e-07 5.1274658e-07 -1.4814422e-06 -1.8269919e-07 -0.0065659071 0 17728600 -0.0065659086 -0.0065659086 -3.792866e-07 5.047509e-07 -1.460245e-06 -1.8236574e-07 -0.0065659086 0 17728700 -0.00656591 -0.00656591 -3.7488114e-07 4.969358e-07 -1.4395257e-06 -1.8205357e-07 -0.00656591 0 17728800 -0.0065659115 -0.0065659115 -3.7057842e-07 4.8929685e-07 -1.4192718e-06 -1.8176027e-07 -0.0065659115 0 17728900 -0.006565913 -0.006565913 -3.6637511e-07 4.8182972e-07 -1.3994714e-06 -1.8148363e-07 -0.006565913 0 17729000 -0.0065659144 -0.0065659144 -3.62268e-07 4.7453021e-07 -1.3801126e-06 -1.812216e-07 -0.0065659144 0 17729100 -0.0065659158 -0.0065659158 -3.5825404e-07 4.6739418e-07 -1.361184e-06 -1.8097228e-07 -0.0065659158 0 17729200 -0.0065659172 -0.0065659172 -3.5433028e-07 4.6041761e-07 -1.3426745e-06 -1.8073392e-07 -0.0065659172 0 17729300 -0.0065659186 -0.0065659186 -3.5049387e-07 4.5359657e-07 -1.3245733e-06 -1.805049e-07 -0.0065659186 0 17729400 -0.00656592 -0.00656592 -3.467421e-07 4.4692723e-07 -1.3068698e-06 -1.8028375e-07 -0.00656592 0 17729500 -0.0065659214 -0.0065659214 -3.4307234e-07 4.4040585e-07 -1.2895538e-06 -1.800691e-07 -0.0065659214 0 17729600 -0.0065659228 -0.0065659228 -3.3948208e-07 4.3402878e-07 -1.2726153e-06 -1.7985969e-07 -0.0065659228 0 17729700 -0.0065659241 -0.0065659241 -3.3596887e-07 4.2779245e-07 -1.2560447e-06 -1.7965435e-07 -0.0065659241 0 17729800 -0.0065659255 -0.0065659255 -3.3253041e-07 4.2169339e-07 -1.2398326e-06 -1.7945205e-07 -0.0065659255 0 17729900 -0.0065659268 -0.0065659268 -3.2916441e-07 4.157282e-07 -1.2239697e-06 -1.7925177e-07 -0.0065659268 0 17730000 -0.0065659282 -0.0065659282 -3.2586874e-07 4.0989359e-07 -1.2084471e-06 -1.790527e-07 -0.0065659282 0 17730100 -0.0065659295 -0.0065659295 -3.2264131e-07 4.0418631e-07 -1.1932562e-06 -1.78854e-07 -0.0065659295 0 17730200 -0.0065659308 -0.0065659308 -3.194801e-07 3.9860324e-07 -1.1783886e-06 -1.7865493e-07 -0.0065659308 0 17730300 -0.0065659321 -0.0065659321 -3.1638318e-07 3.9314129e-07 -1.163836e-06 -1.7845483e-07 -0.0065659321 0 17730400 -0.0065659334 -0.0065659334 -3.1334868e-07 3.8779748e-07 -1.1495904e-06 -1.7825312e-07 -0.0065659334 0 17730500 -0.0065659347 -0.0065659347 -3.1037481e-07 3.8256888e-07 -1.1356441e-06 -1.7804921e-07 -0.0065659347 0 17730600 -0.0065659359 -0.0065659359 -3.0745984e-07 3.7745266e-07 -1.1219895e-06 -1.7784268e-07 -0.0065659359 0 17730700 -0.0065659372 -0.0065659372 -3.0460207e-07 3.7244604e-07 -1.1086192e-06 -1.7763301e-07 -0.0065659372 0 17730800 -0.0065659385 -0.0065659385 -3.0179991e-07 3.6754632e-07 -1.0955262e-06 -1.7741987e-07 -0.0065659385 0 17730900 -0.0065659397 -0.0065659397 -2.9905179e-07 3.6275086e-07 -1.0827033e-06 -1.7720289e-07 -0.0065659397 0 17731000 -0.0065659409 -0.0065659409 -2.9635622e-07 3.5805708e-07 -1.070144e-06 -1.7698179e-07 -0.0065659409 0 17731100 -0.0065659422 -0.0065659422 -2.9371173e-07 3.534625e-07 -1.0578414e-06 -1.7675627e-07 -0.0065659422 0 17731200 -0.0065659434 -0.0065659434 -2.9111693e-07 3.4896466e-07 -1.0457893e-06 -1.7652611e-07 -0.0065659434 0 17731300 -0.0065659446 -0.0065659446 -2.8857045e-07 3.445612e-07 -1.0339814e-06 -1.762911e-07 -0.0065659446 0 17731400 -0.0065659458 -0.0065659458 -2.86071e-07 3.4024978e-07 -1.0224117e-06 -1.7605107e-07 -0.0065659458 0 17731500 -0.006565947 -0.006565947 -2.8361729e-07 3.3602815e-07 -1.0110741e-06 -1.7580589e-07 -0.006565947 0 17731600 -0.0065659482 -0.0065659482 -2.8120814e-07 3.3189411e-07 -9.9996309e-07 -1.7555543e-07 -0.0065659482 0 17731700 -0.0065659494 -0.0065659494 -2.7884232e-07 3.2784551e-07 -9.8907288e-07 -1.7529959e-07 -0.0065659494 0 17731800 -0.0065659506 -0.0065659506 -2.7651872e-07 3.2388026e-07 -9.783981e-07 -1.750383e-07 -0.0065659506 0 17731900 -0.0065659517 -0.0065659517 -2.7423622e-07 3.1999631e-07 -9.6793344e-07 -1.7477152e-07 -0.0065659517 0 17732000 -0.0065659529 -0.0065659529 -2.7199374e-07 3.1619171e-07 -9.5767373e-07 -1.7449919e-07 -0.0065659529 0 17732100 -0.0065659541 -0.0065659541 -2.6979027e-07 3.1246448e-07 -9.4761398e-07 -1.7422131e-07 -0.0065659541 0 17732200 -0.0065659552 -0.0065659552 -2.6762479e-07 3.0881277e-07 -9.3774927e-07 -1.7393787e-07 -0.0065659552 0 17732300 -0.0065659563 -0.0065659563 -2.6549634e-07 3.0523472e-07 -9.2807486e-07 -1.7364888e-07 -0.0065659563 0 17732400 -0.0065659575 -0.0065659575 -2.6340398e-07 3.0172856e-07 -9.1858613e-07 -1.7335436e-07 -0.0065659575 0 17732500 -0.0065659586 -0.0065659586 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-2.2944816e-07 2.4669603e-07 -7.6823992e-07 -1.668006e-07 -0.0065659779 0 17734400 -0.0065659789 -0.0065659789 -2.279191e-07 2.4431462e-07 -7.6165984e-07 -1.6641209e-07 -0.0065659789 0 17734500 -0.0065659799 -0.0065659799 -2.2641188e-07 2.419765e-07 -7.5519209e-07 -1.6602004e-07 -0.0065659799 0 17734600 -0.0065659809 -0.0065659809 -2.2492598e-07 2.396807e-07 -7.4883411e-07 -1.6562453e-07 -0.0065659809 0 17734700 -0.0065659819 -0.0065659819 -2.2346095e-07 2.3742621e-07 -7.4258338e-07 -1.6522569e-07 -0.0065659819 0 17734800 -0.0065659829 -0.0065659829 -2.2201634e-07 2.3521209e-07 -7.3643747e-07 -1.6482364e-07 -0.0065659829 0 17734900 -0.0065659839 -0.0065659839 -2.205917e-07 2.3303739e-07 -7.3039399e-07 -1.6441848e-07 -0.0065659839 0 17735000 -0.0065659849 -0.0065659849 -2.191866e-07 2.3090122e-07 -7.2445065e-07 -1.6401035e-07 -0.0065659849 0 17735100 -0.0065659859 -0.0065659859 -2.1780061e-07 2.2880267e-07 -7.1860515e-07 -1.6359936e-07 -0.0065659859 0 17735200 -0.0065659869 -0.0065659869 -2.1643335e-07 2.2674088e-07 -7.1285533e-07 -1.631856e-07 -0.0065659869 0 17735300 -0.0065659878 -0.0065659878 -2.1508439e-07 2.2471505e-07 -7.07199e-07 -1.6276923e-07 -0.0065659878 0 17735400 -0.0065659888 -0.0065659888 -2.1375338e-07 2.2272431e-07 -7.0163413e-07 -1.6235031e-07 -0.0065659888 0 17735500 -0.0065659898 -0.0065659898 -2.1243991e-07 2.2076788e-07 -6.9615864e-07 -1.6192898e-07 -0.0065659898 0 17735600 -0.0065659907 -0.0065659907 -2.1114365e-07 2.1884497e-07 -6.9077058e-07 -1.6150534e-07 -0.0065659907 0 17735643 -0.0065659911 -0.0065659911 -2.1059145e-07 2.1802824e-07 -6.8848009e-07 -1.613225e-07 -0.0065659911 0 Loop time of 43.3643 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656585628919 -0.00656599112194 -0.00656599113149 Force two-norm initial, final = 9.8764e-06 3.08876e-06 Force max component initial, final = 8.08321e-06 6.05704e-07 Final line search alpha, max atom move = 1 6.05704e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.419 | 39.419 | 39.419 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0611 | 1.0611 | 1.0611 | 0.0 | 2.45 Output | 0.040115 | 0.040115 | 0.040115 | 0.0 | 0.09 Modify | 0.047581 | 0.047581 | 0.047581 | 0.0 | 0.11 Other | | 2.796 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17735643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17735643 -0.0065653919 -0.0065653919 0.00079830035 7.5598918e-05 -0.00018861923 0.0025079214 -0.0065653919 0 17735700 -0.0065653927 -0.0065653927 1.6471246e-07 -7.618023e-06 -1.3640602e-05 2.1752763e-05 -0.0065653927 0 17735800 -0.0065653936 -0.0065653936 -6.613025e-08 -2.0483592e-07 3.587097e-07 -3.5226454e-07 -0.0065653936 0 17735900 -0.0065653944 -0.0065653944 -6.7659111e-08 -1.980558e-07 3.4964044e-07 -3.5456198e-07 -0.0065653944 0 17736000 -0.0065653953 -0.0065653953 -6.9152232e-08 -1.8933234e-07 3.2877099e-07 -3.4689534e-07 -0.0065653953 0 17736100 -0.0065653962 -0.0065653962 -7.0613219e-08 -1.8087427e-07 3.0854106e-07 -3.3950644e-07 -0.0065653962 0 17736200 -0.0065653971 -0.0065653971 -7.2041521e-08 -1.7268918e-07 2.889514e-07 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5.0443704e-08 -2.3909807e-07 -1.3281022e-07 -0.0065654467 0 17743500 -0.0065654473 -0.0065654473 -1.0709104e-07 5.1165641e-08 -2.4059442e-07 -1.3184434e-07 -0.0065654473 0 17743600 -0.0065654478 -0.0065654478 -1.0702069e-07 5.1861708e-08 -2.4202678e-07 -1.3089699e-07 -0.0065654478 0 17743700 -0.0065654484 -0.0065654484 -1.0694402e-07 5.2532694e-08 -2.4339709e-07 -1.2996766e-07 -0.0065654484 0 17743800 -0.006565449 -0.006565449 -1.0686124e-07 5.3179347e-08 -2.4470723e-07 -1.2905582e-07 -0.006565449 0 17743900 -0.0065654496 -0.0065654496 -1.0677255e-07 5.38024e-08 -2.4595907e-07 -1.2816099e-07 -0.0065654496 0 17744000 -0.0065654502 -0.0065654502 -1.0667817e-07 5.4402564e-08 -2.4715436e-07 -1.2728271e-07 -0.0065654502 0 17744100 -0.0065654507 -0.0065654507 -1.0657827e-07 5.4980532e-08 -2.4829485e-07 -1.264205e-07 -0.0065654507 0 17744200 -0.0065654513 -0.0065654513 -1.0647304e-07 5.5536972e-08 -2.4938217e-07 -1.2557392e-07 -0.0065654513 0 17744300 -0.0065654519 -0.0065654519 -1.0636268e-07 5.6072518e-08 -2.50418e-07 -1.2474255e-07 -0.0065654519 0 17744400 -0.0065654525 -0.0065654525 -1.0624735e-07 5.6587812e-08 -2.5140388e-07 -1.2392598e-07 -0.0065654525 0 17744500 -0.006565453 -0.006565453 -1.0612722e-07 5.7083457e-08 -2.5234133e-07 -1.2312379e-07 -0.006565453 0 17744600 -0.0065654536 -0.0065654536 -1.0600248e-07 5.7560036e-08 -2.5323186e-07 -1.2233561e-07 -0.0065654536 0 17744700 -0.0065654541 -0.0065654541 -1.0587326e-07 5.8018134e-08 -2.5407687e-07 -1.2156104e-07 -0.0065654541 0 17744800 -0.0065654547 -0.0065654547 -1.0573974e-07 5.8458306e-08 -2.5487778e-07 -1.2079974e-07 -0.0065654547 0 17744900 -0.0065654553 -0.0065654553 -1.0560207e-07 5.8881079e-08 -2.5563594e-07 -1.2005135e-07 -0.0065654553 0 17745000 -0.0065654558 -0.0065654558 -1.0546039e-07 5.9286988e-08 -2.5635265e-07 -1.1931551e-07 -0.0065654558 0 17745100 -0.0065654564 -0.0065654564 -1.0531486e-07 5.9676531e-08 -2.5702919e-07 -1.1859191e-07 -0.0065654564 0 17745200 -0.0065654569 -0.0065654569 -1.0516561e-07 6.0050193e-08 -2.5766679e-07 -1.1788024e-07 -0.0065654569 0 17745300 -0.0065654575 -0.0065654575 -1.0501277e-07 6.0408467e-08 -2.5826664e-07 -1.1718015e-07 -0.0065654575 0 17745400 -0.006565458 -0.006565458 -1.0485649e-07 6.0751801e-08 -2.5882991e-07 -1.1649136e-07 -0.006565458 0 17745500 -0.0065654586 -0.0065654586 -1.0469689e-07 6.1080648e-08 -2.5935772e-07 -1.158136e-07 -0.0065654586 0 17745600 -0.0065654591 -0.0065654591 -1.0453409e-07 6.1395437e-08 -2.5985117e-07 -1.1514655e-07 -0.0065654591 0 17745643 -0.0065654594 -0.0065654594 -1.0446314e-07 6.1526574e-08 -2.6005305e-07 -1.1486295e-07 -0.0065654594 0 Loop time of 43.4785 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656539188606 -0.00656545937287 -0.00656545937833 Force two-norm initial, final = 7.29694e-06 2.33718e-06 Force max component initial, final = 6.62083e-06 4.56306e-07 Final line search alpha, max atom move = 1 4.56306e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.153 | 39.153 | 39.153 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90183 | 0.90183 | 0.90183 | 0.0 | 2.07 Output | 0.044269 | 0.044269 | 0.044269 | 0.0 | 0.10 Modify | 0.068135 | 0.068135 | 0.068135 | 0.0 | 0.16 Other | | 3.312 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17745643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17745643 -0.0065635261 -0.0065635261 0.0025468677 -0.0009269834 0.00039244305 0.0081751436 -0.0065635261 0 17745700 -0.0065635303 -0.0065635303 1.0138424e-06 -6.2971958e-05 -5.4758949e-06 7.148938e-05 -0.0065635303 0 17745800 -0.0065635327 -0.0065635327 2.196702e-07 -1.0721233e-06 3.374389e-06 -1.6432551e-06 -0.0065635327 0 17745900 -0.006563535 -0.006563535 2.1879438e-07 -9.4620821e-07 3.2191695e-06 -1.6165781e-06 -0.006563535 0 17746000 -0.0065635372 -0.0065635372 2.1765627e-07 -9.1633574e-07 3.1252069e-06 -1.5559023e-06 -0.0065635372 0 17746100 -0.0065635393 -0.0065635393 2.161798e-07 -8.8775377e-07 3.0343338e-06 -1.4980406e-06 -0.0065635393 0 17746200 -0.0065635412 -0.0065635412 2.1439877e-07 -8.6019589e-07 2.9462575e-06 -1.4428653e-06 -0.0065635412 0 17746300 -0.0065635431 -0.0065635431 2.123446e-07 -8.3361912e-07 2.8608859e-06 -1.3902329e-06 -0.0065635431 0 17746400 -0.0065635449 -0.0065635449 2.1004631e-07 -8.0798307e-07 2.7781303e-06 -1.3400083e-06 -0.0065635449 0 17746500 -0.0065635467 -0.0065635467 2.0753061e-07 -7.8324933e-07 2.6979053e-06 -1.2920641e-06 -0.0065635467 0 17746600 -0.0065635483 -0.0065635483 2.0482214e-07 -7.5938122e-07 2.6201284e-06 -1.2462807e-06 -0.0065635483 0 17746700 -0.0065635499 -0.0065635499 2.019436e-07 -7.3634382e-07 2.5447198e-06 -1.2025452e-06 -0.0065635499 0 17746800 -0.0065635514 -0.0065635514 1.989159e-07 -7.1410381e-07 2.4716028e-06 -1.1607512e-06 -0.0065635514 0 17746900 -0.0065635528 -0.0065635528 1.9575827e-07 -6.9262944e-07 2.4007028e-06 -1.1207986e-06 -0.0065635528 0 17747000 -0.0065635542 -0.0065635542 1.9248836e-07 -6.7189035e-07 2.3319482e-06 -1.0825928e-06 -0.0065635542 0 17747100 -0.0065635555 -0.0065635555 1.8912243e-07 -6.5185762e-07 2.2652697e-06 -1.0460448e-06 -0.0065635555 0 17747200 -0.0065635568 -0.0065635568 1.8567536e-07 -6.3250363e-07 2.2006002e-06 -1.0110705e-06 -0.0065635568 0 17747300 -0.006563558 -0.006563558 1.8216081e-07 -6.1380196e-07 2.1378751e-06 -9.7759069e-07 -0.006563558 0 17747400 -0.0065635592 -0.0065635592 1.7859129e-07 -5.9572741e-07 2.0770318e-06 -9.4553052e-07 -0.0065635592 0 17747500 -0.0065635603 -0.0065635603 1.7497826e-07 -5.7825589e-07 2.0180101e-06 -9.1481938e-07 -0.0065635603 0 17747600 -0.0065635614 -0.0065635614 1.7133218e-07 -5.6136434e-07 1.9607515e-06 -8.8539057e-07 -0.0065635614 0 17747700 -0.0065635625 -0.0065635625 1.676626e-07 -5.4503076e-07 1.9051996e-06 -8.5718108e-07 -0.0065635625 0 17747800 -0.0065635635 -0.0065635635 1.6397822e-07 -5.2923404e-07 1.8513001e-06 -8.3013142e-07 -0.0065635635 0 17747900 -0.0065635645 -0.0065635645 1.6028695e-07 -5.1395408e-07 1.7990003e-06 -8.0418534e-07 -0.0065635645 0 17748000 -0.0065635654 -0.0065635654 1.5659601e-07 -4.9917153e-07 1.7482492e-06 -7.7928968e-07 -0.0065635654 0 17748100 -0.0065635663 -0.0065635663 1.5291191e-07 -4.8486793e-07 1.6989978e-06 -7.5539413e-07 -0.0065635663 0 17748200 -0.0065635672 -0.0065635672 1.4924057e-07 -4.7102562e-07 1.6511985e-06 -7.3245119e-07 -0.0065635672 0 17748300 -0.006563568 -0.006563568 1.4558732e-07 -4.5762762e-07 1.6048054e-06 -7.1041581e-07 -0.006563568 0 17748400 -0.0065635689 -0.0065635689 1.4195696e-07 -4.4465771e-07 1.5597741e-06 -6.8924545e-07 -0.0065635689 0 17748500 -0.0065635697 -0.0065635697 1.3835382e-07 -4.3210034e-07 1.5160616e-06 -6.6889975e-07 -0.0065635697 0 17748600 -0.0065635704 -0.0065635704 1.3478176e-07 -4.1994058e-07 1.4736264e-06 -6.4934058e-07 -0.0065635704 0 17748700 -0.0065635712 -0.0065635712 1.3124423e-07 -4.0816414e-07 1.4324286e-06 -6.3053173e-07 -0.0065635712 0 17748800 -0.0065635719 -0.0065635719 1.277443e-07 -3.9675729e-07 1.3924291e-06 -6.1243896e-07 -0.0065635719 0 17748900 -0.0065635726 -0.0065635726 1.2428468e-07 -3.8570687e-07 1.3535907e-06 -5.9502976e-07 -0.0065635726 0 17749000 -0.0065635733 -0.0065635733 1.2086776e-07 -3.7500028e-07 1.3158769e-06 -5.7827335e-07 -0.0065635733 0 17749100 -0.006563574 -0.006563574 1.1749561e-07 -3.6462537e-07 1.2792527e-06 -5.6214052e-07 -0.006563574 0 17749200 -0.0065635746 -0.0065635746 1.1417007e-07 -3.545705e-07 1.2436843e-06 -5.4660354e-07 -0.0065635746 0 17749300 -0.0065635753 -0.0065635753 1.1089269e-07 -3.4482452e-07 1.2091387e-06 -5.3163613e-07 -0.0065635753 0 17749400 -0.0065635759 -0.0065635759 1.0766479e-07 -3.3537666e-07 1.1755843e-06 -5.1721331e-07 -0.0065635759 0 17749500 -0.0065635765 -0.0065635765 1.0448748e-07 -3.2621664e-07 1.1429905e-06 -5.0331138e-07 -0.0065635765 0 17749600 -0.0065635771 -0.0065635771 1.0136169e-07 -3.1733453e-07 1.1113274e-06 -4.8990781e-07 -0.0065635771 0 17749700 -0.0065635776 -0.0065635776 9.8288157e-08 -3.0872081e-07 1.0805665e-06 -4.7698121e-07 -0.0065635776 0 17749800 -0.0065635782 -0.0065635782 9.5267452e-08 -3.0036632e-07 1.0506799e-06 -4.6451123e-07 -0.0065635782 0 17749900 -0.0065635787 -0.0065635787 9.2299999e-08 -2.9226226e-07 1.0216408e-06 -4.5247853e-07 -0.0065635787 0 17750000 -0.0065635793 -0.0065635793 8.9386094e-08 -2.8440015e-07 9.9342316e-07 -4.4086473e-07 -0.0065635793 0 17750100 -0.0065635798 -0.0065635798 8.6525896e-08 -2.7677185e-07 9.6600187e-07 -4.2965232e-07 -0.0065635798 0 17750200 -0.0065635803 -0.0065635803 8.3719465e-08 -2.6936953e-07 9.3935258e-07 -4.1882466e-07 -0.0065635803 0 17750300 -0.0065635808 -0.0065635808 8.0966747e-08 -2.6218562e-07 9.1345175e-07 -4.0836589e-07 -0.0065635808 0 17750400 -0.0065635813 -0.0065635813 7.8267601e-08 -2.5521287e-07 8.8827658e-07 -3.9826091e-07 -0.0065635813 0 17750500 -0.0065635818 -0.0065635818 7.5621803e-08 -2.484443e-07 8.6380504e-07 -3.8849533e-07 -0.0065635818 0 17750600 -0.0065635823 -0.0065635823 7.3029041e-08 -2.4187317e-07 8.4001579e-07 -3.7905549e-07 -0.0065635823 0 17750700 -0.0065635827 -0.0065635827 7.0488967e-08 -2.3549298e-07 8.1688817e-07 -3.6992829e-07 -0.0065635827 0 17750800 -0.0065635832 -0.0065635832 6.8001131e-08 -2.292975e-07 7.9440218e-07 -3.6110129e-07 -0.0065635832 0 17750900 -0.0065635836 -0.0065635836 6.5565055e-08 -2.2328071e-07 7.7253849e-07 -3.5256262e-07 -0.0065635836 0 17751000 -0.0065635841 -0.0065635841 6.3180208e-08 -2.1743681e-07 7.5127838e-07 -3.4430094e-07 -0.0065635841 0 17751100 -0.0065635845 -0.0065635845 6.0846007e-08 -2.117602e-07 7.306037e-07 -3.3630547e-07 -0.0065635845 0 17751200 -0.0065635849 -0.0065635849 5.8561845e-08 -2.0624551e-07 7.104969e-07 -3.2856585e-07 -0.0065635849 0 17751300 -0.0065635854 -0.0065635854 5.6327076e-08 -2.0088753e-07 6.90941e-07 -3.2107224e-07 -0.0065635854 0 17751400 -0.0065635858 -0.0065635858 5.4141012e-08 -1.9568127e-07 6.7191954e-07 -3.1381523e-07 -0.0065635858 0 17751500 -0.0065635862 -0.0065635862 5.2002958e-08 -1.9062187e-07 6.5341659e-07 -3.0678584e-07 -0.0065635862 0 17751600 -0.0065635866 -0.0065635866 4.9912204e-08 -1.8570469e-07 6.3541675e-07 -2.9997545e-07 -0.0065635866 0 17751700 -0.006563587 -0.006563587 4.7867991e-08 -1.8092524e-07 6.1790507e-07 -2.9337585e-07 -0.006563587 0 17751800 -0.0065635874 -0.0065635874 4.5869575e-08 -1.7627916e-07 6.0086708e-07 -2.869792e-07 -0.0065635874 0 17751900 -0.0065635878 -0.0065635878 4.3916194e-08 -1.7176227e-07 5.842888e-07 -2.8077795e-07 -0.0065635878 0 17752000 -0.0065635881 -0.0065635881 4.2007046e-08 -1.6737056e-07 5.6815664e-07 -2.7476494e-07 -0.0065635881 0 17752100 -0.0065635885 -0.0065635885 4.0141375e-08 -1.6310009e-07 5.5245748e-07 -2.6893326e-07 -0.0065635885 0 17752200 -0.0065635889 -0.0065635889 3.8318375e-08 -1.589471e-07 5.3717857e-07 -2.6327635e-07 -0.0065635889 0 17752300 -0.0065635893 -0.0065635893 3.6537265e-08 -1.5490796e-07 5.2230762e-07 -2.5778787e-07 -0.0065635893 0 17752400 -0.0065635896 -0.0065635896 3.479724e-08 -1.5097917e-07 5.0783268e-07 -2.5246179e-07 -0.0065635896 0 17752500 -0.00656359 -0.00656359 3.3097518e-08 -1.4715732e-07 4.9374218e-07 -2.4729231e-07 -0.00656359 0 17752600 -0.0065635903 -0.0065635903 3.1437296e-08 -1.4343914e-07 4.8002492e-07 -2.4227389e-07 -0.0065635903 0 17752700 -0.0065635907 -0.0065635907 2.9815791e-08 -1.3982148e-07 4.6667003e-07 -2.3740118e-07 -0.0065635907 0 17752800 -0.006563591 -0.006563591 2.8232217e-08 -1.3630125e-07 4.5366702e-07 -2.3266911e-07 -0.006563591 0 17752900 -0.0065635914 -0.0065635914 2.6685796e-08 -1.3287552e-07 4.4100567e-07 -2.2807276e-07 -0.0065635914 0 17753000 -0.0065635917 -0.0065635917 2.5175752e-08 -1.2954142e-07 4.2867613e-07 -2.2360745e-07 -0.0065635917 0 17753100 -0.0065635921 -0.0065635921 2.3701324e-08 -1.262962e-07 4.1666883e-07 -2.1926866e-07 -0.0065635921 0 17753200 -0.0065635924 -0.0065635924 2.2261747e-08 -1.2313718e-07 4.0497447e-07 -2.1505205e-07 -0.0065635924 0 17753300 -0.0065635927 -0.0065635927 2.0856278e-08 -1.2006178e-07 3.9358411e-07 -2.109535e-07 -0.0065635927 0 17753400 -0.0065635931 -0.0065635931 1.9484165e-08 -1.1706751e-07 3.8248899e-07 -2.0696899e-07 -0.0065635931 0 17753500 -0.0065635934 -0.0065635934 1.8144689e-08 -1.1415195e-07 3.7168071e-07 -2.0309469e-07 -0.0065635934 0 17753600 -0.0065635937 -0.0065635937 1.6837126e-08 -1.1131277e-07 3.6115107e-07 -1.9932692e-07 -0.0065635937 0 17753700 -0.006563594 -0.006563594 1.5560767e-08 -1.085477e-07 3.5089213e-07 -1.9566213e-07 -0.006563594 0 17753800 -0.0065635943 -0.0065635943 1.4314899e-08 -1.0585459e-07 3.4089622e-07 -1.9209694e-07 -0.0065635943 0 17753900 -0.0065635947 -0.0065635947 1.3098856e-08 -1.0323127e-07 3.3115588e-07 -1.8862804e-07 -0.0065635947 0 17754000 -0.006563595 -0.006563595 1.1911938e-08 -1.0067575e-07 3.2166388e-07 -1.8525232e-07 -0.006563595 0 17754100 -0.0065635953 -0.0065635953 1.0753494e-08 -9.8186025e-08 3.1241322e-07 -1.8196671e-07 -0.0065635953 0 17754200 -0.0065635956 -0.0065635956 9.6228631e-09 -9.5760183e-08 3.033971e-07 -1.7876833e-07 -0.0065635956 0 17754300 -0.0065635959 -0.0065635959 8.5194023e-09 -9.3396372e-08 2.9460894e-07 -1.7565436e-07 -0.0065635959 0 17754400 -0.0065635962 -0.0065635962 7.4424912e-09 -9.1092788e-08 2.8604236e-07 -1.7262209e-07 -0.0065635962 0 17754500 -0.0065635965 -0.0065635965 6.3914971e-09 -8.8847707e-08 2.7769115e-07 -1.6966895e-07 -0.0065635965 0 17754600 -0.0065635968 -0.0065635968 5.3658213e-09 -8.6659444e-08 2.6954931e-07 -1.667924e-07 -0.0065635968 0 17754700 -0.0065635971 -0.0065635971 4.3648673e-09 -8.4526369e-08 2.6161101e-07 -1.6399004e-07 -0.0065635971 0 17754800 -0.0065635974 -0.0065635974 3.3880545e-09 -8.2446894e-08 2.5387062e-07 -1.6125956e-07 -0.0065635974 0 17754900 -0.0065635977 -0.0065635977 2.4348082e-09 -8.0419513e-08 2.4632263e-07 -1.585987e-07 -0.0065635977 0 17755000 -0.006563598 -0.006563598 1.5045642e-09 -7.8442741e-08 2.3896174e-07 -1.5600531e-07 -0.006563598 0 17755100 -0.0065635983 -0.0065635983 5.9679827e-10 -7.6515125e-08 2.317828e-07 -1.5347728e-07 -0.0065635983 0 17755200 -0.0065635986 -0.0065635986 -2.8904645e-10 -7.4635291e-08 2.247808e-07 -1.5101265e-07 -0.0065635986 0 17755300 -0.0065635988 -0.0065635988 -1.1534855e-09 -7.2801889e-08 2.1795089e-07 -1.4860945e-07 -0.0065635988 0 17755400 -0.0065635991 -0.0065635991 -1.9970499e-09 -7.1013638e-08 2.1128833e-07 -1.4626584e-07 -0.0065635991 0 17755500 -0.0065635994 -0.0065635994 -2.8202134e-09 -6.9269243e-08 2.0478859e-07 -1.4397999e-07 -0.0065635994 0 17755600 -0.0065635997 -0.0065635997 -3.623475e-09 -6.7567502e-08 1.9844723e-07 -1.4175016e-07 -0.0065635997 0 17755643 -0.0065635998 -0.0065635998 -3.962882e-09 -6.6848564e-08 1.9576806e-07 -1.4080814e-07 -0.0065635998 0 Loop time of 43.4797 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656352608462 -0.00656359980453 -0.00656359980733 Force two-norm initial, final = 2.2325e-05 1.67255e-06 Force max component initial, final = 2.1583e-05 3.34837e-07 Final line search alpha, max atom move = 1 3.34837e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.352 | 39.352 | 39.352 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92249 | 0.92249 | 0.92249 | 0.0 | 2.12 Output | 0.023833 | 0.023833 | 0.023833 | 0.0 | 0.05 Modify | 0.051574 | 0.051574 | 0.051574 | 0.0 | 0.12 Other | | 3.13 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17755643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17755643 -0.0065607756 -0.0065607756 0.0036880007 -0.0019193711 0.00055504754 0.012428326 -0.0065607756 0 17755700 -0.0065607858 -0.0065607858 1.6160861e-06 -0.00010253018 -6.6853106e-07 0.00010804697 -0.0065607858 0 17755800 -0.0065607918 -0.0065607918 4.0244336e-07 -6.6706143e-07 5.8698855e-06 -3.995494e-06 -0.0065607918 0 17755900 -0.0065607974 -0.0065607974 4.0871918e-07 -4.8323107e-07 5.596016e-06 -3.8866273e-06 -0.0065607974 0 17756000 -0.0065608027 -0.0065608027 4.1390255e-07 -4.6311438e-07 5.4353332e-06 -3.7305112e-06 -0.0065608027 0 17756100 -0.0065608077 -0.0065608077 4.1789509e-07 -4.4438176e-07 5.2801944e-06 -3.5821273e-06 -0.0065608077 0 17756200 -0.0065608125 -0.0065608125 4.2080265e-07 -4.2658861e-07 5.1300655e-06 -3.4410689e-06 -0.0065608125 0 17756300 -0.006560817 -0.006560817 4.2272329e-07 -4.0967988e-07 4.9847699e-06 -3.3069202e-06 -0.006560817 0 17756400 -0.0065608213 -0.0065608213 4.2374748e-07 -3.9360496e-07 4.8441386e-06 -3.1792912e-06 -0.0065608213 0 17756500 -0.0065608254 -0.0065608254 4.2395876e-07 -3.7831639e-07 4.7080087e-06 -3.0578161e-06 -0.0065608254 0 17756600 -0.0065608293 -0.0065608293 4.234341e-07 -3.6376973e-07 4.5762238e-06 -2.9421518e-06 -0.0065608293 0 17756700 -0.006560833 -0.006560833 4.2224454e-07 -3.4992324e-07 4.4486329e-06 -2.8319761e-06 -0.006560833 0 17756800 -0.0065608365 -0.0065608365 4.2045552e-07 -3.3673783e-07 4.325091e-06 -2.7269866e-06 -0.0065608365 0 17756900 -0.0065608398 -0.0065608398 4.1812733e-07 -3.2417679e-07 4.2054582e-06 -2.6268994e-06 -0.0065608398 0 17757000 -0.006560843 -0.006560843 4.1531551e-07 -3.1220568e-07 4.0895999e-06 -2.5314477e-06 -0.006560843 0 17757100 -0.006560846 -0.006560846 4.1207118e-07 -3.0079215e-07 3.9773864e-06 -2.4403807e-06 -0.006560846 0 17757176 -0.0065608481 -0.0065608481 4.0938252e-07 -2.9257957e-07 3.8955428e-06 -2.3748156e-06 -0.0065608481 0 Loop time of 6.67311 on 1 procs for 1533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656077561655 -0.00656084814838 -0.00656084814838 Force two-norm initial, final = 3.41834e-05 5.32467e-06 Force max component initial, final = 3.28168e-05 1.79062e-06 Final line search alpha, max atom move = 0.5 8.95312e-07 Iterations, force evaluations = 1533 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0541 | 6.0541 | 6.0541 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 2.11 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.02 Other | | 0.4757 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17757176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17757176 -0.0065568743 -0.0065568743 0.0052437426 -0.0026314608 0.0013058161 0.017056872 -0.0065568743 0 17757200 -0.0065568919 -0.0065568919 0.00016670743 -0.0012607516 -0.00025660669 0.0020174806 -0.0065568919 0 17757300 -0.0065569138 -0.0065569138 1.2327101e-07 -4.5659914e-08 1.204325e-05 -1.1627777e-05 -0.0065569138 0 17757400 -0.0065569342 -0.0065569342 1.8395657e-07 1.779139e-06 1.0705813e-05 -1.1933082e-05 -0.0065569342 0 17757500 -0.0065569535 -0.0065569535 2.4161568e-07 1.7459383e-06 1.0377949e-05 -1.139904e-05 -0.0065569535 0 17757600 -0.0065569716 -0.0065569716 2.9333715e-07 1.7088641e-06 1.0065223e-05 -1.0894075e-05 -0.0065569716 0 17757700 -0.0065569888 -0.0065569888 3.3960636e-07 1.6721129e-06 9.7635149e-06 -1.0416809e-05 -0.0065569888 0 17757800 -0.006557005 -0.006557005 3.808744e-07 1.6357474e-06 9.4723832e-06 -9.9655074e-06 -0.006557005 0 17757900 -0.0065570204 -0.0065570204 4.1755694e-07 1.5998126e-06 9.1914151e-06 -9.5385568e-06 -0.0065570204 0 17758000 -0.0065570349 -0.0065570349 4.5003704e-07 1.5643474e-06 8.9202159e-06 -9.1344521e-06 -0.0065570349 0 17758100 -0.0065570487 -0.0065570487 4.7866766e-07 1.5293854e-06 8.6584079e-06 -8.7517903e-06 -0.0065570487 0 17758200 -0.0065570617 -0.0065570617 5.0377402e-07 1.4949552e-06 8.4056297e-06 -8.3892628e-06 -0.0065570617 0 17758300 -0.0065570741 -0.0065570741 5.2565581e-07 1.461081e-06 8.1615351e-06 -8.0456487e-06 -0.0065570741 0 17758400 -0.0065570858 -0.0065570858 5.4458911e-07 1.427783e-06 7.9257926e-06 -7.7198083e-06 -0.0065570858 0 17758500 -0.0065570969 -0.0065570969 5.6082822e-07 1.3950776e-06 7.6980846e-06 -7.4106776e-06 -0.0065570969 0 17758600 -0.0065571075 -0.0065571075 5.7460741e-07 1.362978e-06 7.478107e-06 -7.1172628e-06 -0.0065571075 0 17758700 -0.0065571175 -0.0065571175 5.8614243e-07 1.3314945e-06 7.2655681e-06 -6.8386354e-06 -0.0065571175 0 17758800 -0.0065571271 -0.0065571271 5.9563193e-07 1.3006347e-06 7.0601884e-06 -6.5739273e-06 -0.0065571271 0 17758900 -0.0065571361 -0.0065571361 6.0325884e-07 1.2704037e-06 6.8616999e-06 -6.322327e-06 -0.0065571361 0 17759000 -0.0065571448 -0.0065571448 6.0919155e-07 1.2408047e-06 6.6698454e-06 -6.0830755e-06 -0.0065571448 0 17759100 -0.006557153 -0.006557153 6.1358501e-07 1.2118389e-06 6.4843787e-06 -5.8554625e-06 -0.006557153 0 17759200 -0.0065571608 -0.0065571608 6.1658183e-07 1.1835055e-06 6.305063e-06 -5.638823e-06 -0.0065571608 0 17759300 -0.0065571683 -0.0065571683 6.1831317e-07 1.1558027e-06 6.1316714e-06 -5.4325346e-06 -0.0065571683 0 17759400 -0.0065571754 -0.0065571754 6.1889967e-07 1.128727e-06 5.9639862e-06 -5.2360142e-06 -0.0065571754 0 17759500 -0.0065571822 -0.0065571822 6.1845226e-07 1.1022738e-06 5.8017982e-06 -5.0487153e-06 -0.0065571822 0 17759600 -0.0065571887 -0.0065571887 6.1707287e-07 1.0764375e-06 5.6449068e-06 -4.8701257e-06 -0.0065571887 0 17759700 -0.0065571949 -0.0065571949 6.1485518e-07 1.0512114e-06 5.4931192e-06 -4.6997651e-06 -0.0065571949 0 17759800 -0.0065572008 -0.0065572008 6.1188521e-07 1.0265883e-06 5.3462503e-06 -4.5371829e-06 -0.0065572008 0 17759900 -0.0065572065 -0.0065572065 6.0824196e-07 1.00256e-06 5.2041222e-06 -4.3819564e-06 -0.0065572065 0 17760000 -0.0065572119 -0.0065572119 6.0399792e-07 9.7911792e-07 5.0665643e-06 -4.2336885e-06 -0.0065572119 0 17760100 -0.0065572172 -0.0065572172 5.9921955e-07 9.5625287e-07 4.9334124e-06 -4.0920066e-06 -0.0065572172 0 17760200 -0.0065572221 -0.0065572221 5.9396784e-07 9.3395524e-07 4.8045088e-06 -3.9565605e-06 -0.0065572221 0 17760300 -0.0065572269 -0.0065572269 5.8829863e-07 9.1221508e-07 4.6797019e-06 -3.8270211e-06 -0.0065572269 0 17760400 -0.0065572315 -0.0065572315 5.8226308e-07 8.910221e-07 4.558846e-06 -3.7030789e-06 -0.0065572315 0 17760500 -0.0065572359 -0.0065572359 5.75908e-07 8.7036584e-07 4.4418012e-06 -3.584443e-06 -0.0065572359 0 17760600 -0.0065572401 -0.0065572401 5.6927618e-07 8.5023558e-07 4.3284327e-06 -3.4708397e-06 -0.0065572401 0 17760700 -0.0065572442 -0.0065572442 5.6240678e-07 8.3062053e-07 4.218611e-06 -3.3620112e-06 -0.0065572442 0 17760800 -0.0065572481 -0.0065572481 5.5533549e-07 8.1150976e-07 4.1122116e-06 -3.2577149e-06 -0.0065572481 0 17760900 -0.0065572518 -0.0065572518 5.4809492e-07 7.928923e-07 4.0091148e-06 -3.1577224e-06 -0.0065572518 0 17761000 -0.0065572554 -0.0065572554 5.4071475e-07 7.7475716e-07 3.9092053e-06 -3.0618182e-06 -0.0065572554 0 17761100 -0.0065572589 -0.0065572589 5.3322206e-07 7.5709338e-07 3.8123722e-06 -2.9697994e-06 -0.0065572589 0 17761200 -0.0065572623 -0.0065572623 5.2564141e-07 7.3988996e-07 3.7185089e-06 -2.8814746e-06 -0.0065572623 0 17761300 -0.0065572655 -0.0065572655 5.1799515e-07 7.2313606e-07 3.6275126e-06 -2.7966632e-06 -0.0065572655 0 17761400 -0.0065572686 -0.0065572686 5.1030354e-07 7.0682083e-07 3.5392847e-06 -2.7151949e-06 -0.0065572686 0 17761500 -0.0065572716 -0.0065572716 5.0258494e-07 6.909336e-07 3.45373e-06 -2.6369088e-06 -0.0065572716 0 17761600 -0.0065572745 -0.0065572745 4.9485593e-07 6.7546375e-07 3.370757e-06 -2.561653e-06 -0.0065572745 0 17761700 -0.0065572773 -0.0065572773 4.8713149e-07 6.6040083e-07 3.2902776e-06 -2.4892839e-06 -0.0065572773 0 17761800 -0.00655728 -0.00655728 4.794251e-07 6.4573451e-07 3.2122068e-06 -2.419666e-06 -0.00655728 0 17761900 -0.0065572826 -0.0065572826 4.7174891e-07 6.3145463e-07 3.1364629e-06 -2.3526708e-06 -0.0065572826 0 17762000 -0.0065572852 -0.0065572852 4.6411376e-07 6.1755119e-07 3.0629674e-06 -2.2881773e-06 -0.0065572852 0 17762100 -0.0065572876 -0.0065572876 4.5652937e-07 6.0401435e-07 2.9916442e-06 -2.2260705e-06 -0.0065572876 0 17762200 -0.00655729 -0.00655729 4.4900441e-07 5.9083444e-07 2.9224205e-06 -2.1662418e-06 -0.00655729 0 17762300 -0.0065572923 -0.0065572923 4.4154656e-07 5.7800202e-07 2.8552259e-06 -2.1085883e-06 -0.0065572923 0 17762400 -0.0065572945 -0.0065572945 4.3416261e-07 5.6550778e-07 2.7899926e-06 -2.0530125e-06 -0.0065572945 0 17762500 -0.0065572967 -0.0065572967 4.2685855e-07 5.5334261e-07 2.7266552e-06 -1.9994222e-06 -0.0065572967 0 17762600 -0.0065572988 -0.0065572988 4.1963963e-07 5.4149763e-07 2.6651509e-06 -1.9477297e-06 -0.0065572988 0 17762700 -0.0065573008 -0.0065573008 4.1251037e-07 5.2996411e-07 2.605419e-06 -1.897852e-06 -0.0065573008 0 17762800 -0.0065573027 -0.0065573027 4.0547473e-07 5.1873353e-07 2.547401e-06 -1.8497103e-06 -0.0065573027 0 17762900 -0.0065573047 -0.0065573047 3.9853605e-07 5.0779758e-07 2.4910405e-06 -1.8032299e-06 -0.0065573047 0 17763000 -0.0065573065 -0.0065573065 3.9169718e-07 4.9714811e-07 2.4362832e-06 -1.7583397e-06 -0.0065573065 0 17763100 -0.0065573083 -0.0065573083 3.8496047e-07 4.8677722e-07 2.3830767e-06 -1.7149725e-06 -0.0065573083 0 17763200 -0.0065573101 -0.0065573101 3.7832787e-07 4.7667715e-07 2.3313704e-06 -1.673064e-06 -0.0065573101 0 17763300 -0.0065573118 -0.0065573118 3.7180089e-07 4.6684034e-07 2.2811158e-06 -1.6325534e-06 -0.0065573118 0 17763400 -0.0065573134 -0.0065573134 3.6538073e-07 4.5725945e-07 2.2322657e-06 -1.5933829e-06 -0.0065573134 0 17763500 -0.006557315 -0.006557315 3.5906825e-07 4.479273e-07 2.1847748e-06 -1.5554974e-06 -0.006557315 0 17763600 -0.0065573166 -0.0065573166 3.5286399e-07 4.388369e-07 2.1385994e-06 -1.5188444e-06 -0.0065573166 0 17763700 -0.0065573181 -0.0065573181 3.4676825e-07 4.2998146e-07 2.0936974e-06 -1.4833741e-06 -0.0065573181 0 17763800 -0.0065573196 -0.0065573196 3.4078109e-07 4.2135435e-07 2.050028e-06 -1.4490391e-06 -0.0065573196 0 17763900 -0.0065573211 -0.0065573211 3.3490235e-07 4.1294912e-07 2.007552e-06 -1.415794e-06 -0.0065573211 0 17764000 -0.0065573225 -0.0065573225 3.2913166e-07 4.047595e-07 1.9662314e-06 -1.3835959e-06 -0.0065573225 0 17764100 -0.0065573238 -0.0065573238 3.234685e-07 3.9677939e-07 1.9260297e-06 -1.3524036e-06 -0.0065573238 0 17764200 -0.0065573252 -0.0065573252 3.1791218e-07 3.8900287e-07 1.8869116e-06 -1.3221779e-06 -0.0065573252 0 17764300 -0.0065573265 -0.0065573265 3.1246187e-07 3.8142415e-07 1.848843e-06 -1.2928815e-06 -0.0065573265 0 17764400 -0.0065573278 -0.0065573278 3.071166e-07 3.7403762e-07 1.811791e-06 -1.2644788e-06 -0.0065573278 0 17764500 -0.006557329 -0.006557329 3.0187534e-07 3.6683786e-07 1.7757238e-06 -1.2369356e-06 -0.006557329 0 17764600 -0.0065573302 -0.0065573302 2.9673691e-07 3.5981954e-07 1.7406108e-06 -1.2102196e-06 -0.0065573302 0 17764700 -0.0065573314 -0.0065573314 2.9170008e-07 3.5297753e-07 1.7064224e-06 -1.1842997e-06 -0.0065573314 0 17764800 -0.0065573326 -0.0065573326 2.8676352e-07 3.4630682e-07 1.6731299e-06 -1.1591461e-06 -0.0065573326 0 17764900 -0.0065573337 -0.0065573337 2.8192586e-07 3.3980256e-07 1.6407057e-06 -1.1347307e-06 -0.0065573337 0 17765000 -0.0065573348 -0.0065573348 2.7718566e-07 3.3346004e-07 1.6091232e-06 -1.1110263e-06 -0.0065573348 0 17765100 -0.0065573359 -0.0065573359 2.7254142e-07 3.2727465e-07 1.5783565e-06 -1.0880069e-06 -0.0065573359 0 17765200 -0.0065573369 -0.0065573369 2.6799165e-07 3.2124197e-07 1.5483808e-06 -1.0656478e-06 -0.0065573369 0 17765300 -0.006557338 -0.006557338 2.6353479e-07 3.1535768e-07 1.5191721e-06 -1.0439254e-06 -0.006557338 0 17765400 -0.006557339 -0.006557339 2.5916925e-07 3.0961757e-07 1.4907069e-06 -1.0228167e-06 -0.006557339 0 17765500 -0.00655734 -0.00655734 2.5489344e-07 3.0401758e-07 1.4629629e-06 -1.0023002e-06 -0.00655734 0 17765600 -0.0065573409 -0.0065573409 2.5070574e-07 2.9855376e-07 1.4359184e-06 -9.8235499e-07 -0.0065573409 0 17765700 -0.0065573419 -0.0065573419 2.4660453e-07 2.9322227e-07 1.4095524e-06 -9.6296109e-07 -0.0065573419 0 17765800 -0.0065573428 -0.0065573428 2.425882e-07 2.8801941e-07 1.3838446e-06 -9.4409939e-07 -0.0065573428 0 17765900 -0.0065573437 -0.0065573437 2.386551e-07 2.8294154e-07 1.3587753e-06 -9.2575156e-07 -0.0065573437 0 17766000 -0.0065573446 -0.0065573446 2.3480361e-07 2.7798516e-07 1.3343257e-06 -9.079e-07 -0.0065573446 0 17766100 -0.0065573455 -0.0065573455 2.310321e-07 2.7314688e-07 1.3104773e-06 -8.9052785e-07 -0.0065573455 0 17766200 -0.0065573463 -0.0065573463 2.2733896e-07 2.684234e-07 1.2872124e-06 -8.7361893e-07 -0.0065573463 0 17766300 -0.0065573472 -0.0065573472 2.237226e-07 2.6381151e-07 1.264514e-06 -8.5715768e-07 -0.0065573472 0 17766400 -0.006557348 -0.006557348 2.201814e-07 2.5930811e-07 1.2423653e-06 -8.4112921e-07 -0.006557348 0 17766500 -0.0065573488 -0.0065573488 2.167138e-07 2.5491018e-07 1.2207504e-06 -8.255192e-07 -0.0065573488 0 17766600 -0.0065573496 -0.0065573496 2.1331824e-07 2.506148e-07 1.1996538e-06 -8.1031386e-07 -0.0065573496 0 17766700 -0.0065573504 -0.0065573504 2.0999316e-07 2.4641912e-07 1.1790604e-06 -7.9550001e-07 -0.0065573504 0 17766800 -0.0065573511 -0.0065573511 2.0673706e-07 2.423204e-07 1.1589557e-06 -7.8106491e-07 -0.0065573511 0 17766900 -0.0065573519 -0.0065573519 2.0354842e-07 2.3831596e-07 1.1393257e-06 -7.6699636e-07 -0.0065573519 0 17767000 -0.0065573526 -0.0065573526 2.0042575e-07 2.3440321e-07 1.1201567e-06 -7.5328263e-07 -0.0065573526 0 17767100 -0.0065573533 -0.0065573533 1.9736761e-07 2.3057965e-07 1.1014356e-06 -7.3991239e-07 -0.0065573533 0 17767176 -0.0065573538 -0.0065573538 1.9508569e-07 2.2773188e-07 1.0874992e-06 -7.2997406e-07 -0.0065573538 0 Loop time of 43.6276 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655687431708 -0.00655735383015 -0.00655735383714 Force two-norm initial, final = 4.81512e-05 2.64353e-06 Force max component initial, final = 4.50485e-05 6.4654e-07 Final line search alpha, max atom move = 1 6.4654e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.213 | 39.213 | 39.213 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2647 | 1.2647 | 1.2647 | 0.0 | 2.90 Output | 0.076822 | 0.076822 | 0.076822 | 0.0 | 0.18 Modify | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.06 Other | | 3.046 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17767176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17767176 -0.0065531966 -0.0065531966 0.0055765044 -0.0029166169 0.0014431351 0.018202995 -0.0065531966 0 17767200 -0.006553214 -0.006553214 0.00017882894 -0.0013501898 -0.00026042493 0.0021471015 -0.006553214 0 17767300 -0.0065532285 -0.0065532285 8.740812e-07 2.1488472e-06 9.4221164e-06 -8.9487199e-06 -0.0065532285 0 17767400 -0.0065532418 -0.0065532418 8.8354638e-07 4.006273e-06 8.0869655e-06 -9.4425993e-06 -0.0065532418 0 17767500 -0.0065532545 -0.0065532545 8.9387139e-07 3.8993068e-06 7.8472579e-06 -9.0649505e-06 -0.0065532545 0 17767600 -0.0065532665 -0.0065532665 9.0157619e-07 3.7914432e-06 7.6197099e-06 -8.7064245e-06 -0.0065532665 0 17767700 -0.0065532779 -0.0065532779 9.0690947e-07 3.6869673e-06 7.4000513e-06 -8.3662902e-06 -0.0065532779 0 17767800 -0.0065532888 -0.0065532888 9.1010276e-07 3.5857835e-06 7.1879694e-06 -8.0434446e-06 -0.0065532888 0 17767900 -0.0065532991 -0.0065532991 9.1136829e-07 3.4877877e-06 6.9831752e-06 -7.7368581e-06 -0.0065532991 0 17768000 -0.006553309 -0.006553309 9.1090049e-07 3.3928784e-06 6.7853918e-06 -7.4455688e-06 -0.006553309 0 17768100 -0.0065533183 -0.0065533183 9.0887746e-07 3.3009572e-06 6.5943537e-06 -7.1686785e-06 -0.0065533183 0 17768200 -0.0065533272 -0.0065533272 9.054623e-07 3.211928e-06 6.4098062e-06 -6.9053473e-06 -0.0065533272 0 17768300 -0.0065533357 -0.0065533357 9.0080424e-07 3.125698e-06 6.2315052e-06 -6.6547905e-06 -0.0065533357 0 17768400 -0.0065533439 -0.0065533439 8.9503981e-07 3.0421766e-06 6.0592164e-06 -6.4162736e-06 -0.0065533439 0 17768500 -0.0065533516 -0.0065533516 8.8829386e-07 2.9612762e-06 5.8927152e-06 -6.1891098e-06 -0.0065533516 0 17768600 -0.006553359 -0.006553359 8.8068047e-07 2.8829117e-06 5.7317859e-06 -5.9726561e-06 -0.006553359 0 17768700 -0.0065533661 -0.0065533661 8.7230383e-07 2.8070003e-06 5.5762215e-06 -5.7663104e-06 -0.0065533661 0 17768800 -0.0065533729 -0.0065533729 8.6325907e-07 2.7334623e-06 5.4258236e-06 -5.5695086e-06 -0.0065533729 0 17768900 -0.0065533794 -0.0065533794 8.5363294e-07 2.6622198e-06 5.2804013e-06 -5.3817222e-06 -0.0065533794 0 17769000 -0.0065533856 -0.0065533856 8.435045e-07 2.5931977e-06 5.1397716e-06 -5.2024558e-06 -0.0065533856 0 17769100 -0.0065533916 -0.0065533916 8.3294577e-07 2.5263232e-06 5.0037588e-06 -5.0312447e-06 -0.0065533916 0 17769200 -0.0065533973 -0.0065533973 8.2202229e-07 2.4615257e-06 4.8721941e-06 -4.8676529e-06 -0.0065533973 0 17769300 -0.0065534028 -0.0065534028 8.1079362e-07 2.3987369e-06 4.7449151e-06 -4.7112712e-06 -0.0065534028 0 17769400 -0.0065534081 -0.0065534081 7.9931386e-07 2.3378907e-06 4.6217663e-06 -4.5617154e-06 -0.0065534081 0 17769500 -0.0065534132 -0.0065534132 7.8763208e-07 2.2789229e-06 4.502598e-06 -4.4186246e-06 -0.0065534132 0 17769600 -0.0065534181 -0.0065534181 7.7579273e-07 2.2217717e-06 4.3872662e-06 -4.2816597e-06 -0.0065534181 0 17769700 -0.0065534228 -0.0065534228 7.6383605e-07 2.1663771e-06 4.2756329e-06 -4.1505019e-06 -0.0065534228 0 17769800 -0.0065534273 -0.0065534273 7.5179835e-07 2.1126812e-06 4.1675653e-06 -4.0248514e-06 -0.0065534273 0 17769900 -0.0065534317 -0.0065534317 7.3971242e-07 2.0606278e-06 4.0629356e-06 -3.9044261e-06 -0.0065534317 0 17770000 -0.0065534359 -0.0065534359 7.2760776e-07 2.0101626e-06 3.9616211e-06 -3.7889605e-06 -0.0065534359 0 17770100 -0.0065534399 -0.0065534399 7.1551087e-07 1.9612333e-06 3.863504e-06 -3.6782046e-06 -0.0065534399 0 17770200 -0.0065534439 -0.0065534439 7.0344552e-07 1.9137891e-06 3.7684706e-06 -3.5719231e-06 -0.0065534439 0 17770300 -0.0065534477 -0.0065534477 6.9143295e-07 1.867781e-06 3.6764119e-06 -3.4698939e-06 -0.0065534477 0 17770400 -0.0065534513 -0.0065534513 6.7949212e-07 1.8231615e-06 3.5872229e-06 -3.371908e-06 -0.0065534513 0 17770500 -0.0065534549 -0.0065534549 6.6763983e-07 1.7798849e-06 3.5008027e-06 -3.2777681e-06 -0.0065534549 0 17770600 -0.0065534583 -0.0065534583 6.5589104e-07 1.7379069e-06 3.4170543e-06 -3.1872881e-06 -0.0065534583 0 17770700 -0.0065534616 -0.0065534616 6.4425888e-07 1.6971847e-06 3.3358842e-06 -3.1002923e-06 -0.0065534616 0 17770800 -0.0065534648 -0.0065534648 6.327549e-07 1.6576769e-06 3.2572026e-06 -3.0166148e-06 -0.0065534648 0 17770900 -0.0065534679 -0.0065534679 6.2138919e-07 1.6193436e-06 3.1809229e-06 -2.936099e-06 -0.0065534679 0 17771000 -0.006553471 -0.006553471 6.1017047e-07 1.5821463e-06 3.106962e-06 -2.8585968e-06 -0.006553471 0 17771100 -0.0065534739 -0.0065534739 5.9910629e-07 1.5460475e-06 3.0352397e-06 -2.7839683e-06 -0.0065534739 0 17771200 -0.0065534768 -0.0065534768 5.8820303e-07 1.5110113e-06 2.9656789e-06 -2.7120811e-06 -0.0065534768 0 17771300 -0.0065534795 -0.0065534795 5.7746612e-07 1.4770029e-06 2.8982054e-06 -2.64281e-06 -0.0065534795 0 17771400 -0.0065534822 -0.0065534822 5.6690002e-07 1.4439886e-06 2.8327478e-06 -2.5760363e-06 -0.0065534822 0 17771500 -0.0065534848 -0.0065534848 5.5650841e-07 1.411936e-06 2.7692371e-06 -2.5116479e-06 -0.0065534848 0 17771600 -0.0065534874 -0.0065534874 5.4629417e-07 1.3808137e-06 2.7076073e-06 -2.4495385e-06 -0.0065534874 0 17771700 -0.0065534898 -0.0065534898 5.3625951e-07 1.3505914e-06 2.6477945e-06 -2.3896073e-06 -0.0065534898 0 17771800 -0.0065534922 -0.0065534922 5.2640604e-07 1.3212398e-06 2.5897372e-06 -2.3317588e-06 -0.0065534922 0 17771900 -0.0065534946 -0.0065534946 5.1673478e-07 1.2927306e-06 2.5333762e-06 -2.2759024e-06 -0.0065534946 0 17772000 -0.0065534969 -0.0065534969 5.0724628e-07 1.2650365e-06 2.4786545e-06 -2.2219522e-06 -0.0065534969 0 17772100 -0.0065534991 -0.0065534991 4.9794062e-07 1.2381312e-06 2.4255173e-06 -2.1698266e-06 -0.0065534991 0 17772200 -0.0065535013 -0.0065535013 4.8881747e-07 1.2119892e-06 2.3739114e-06 -2.1194482e-06 -0.0065535013 0 17772300 -0.0065535034 -0.0065535034 4.7987615e-07 1.1865858e-06 2.323786e-06 -2.0707434e-06 -0.0065535034 0 17772400 -0.0065535054 -0.0065535054 4.7111565e-07 1.1618973e-06 2.2750919e-06 -2.0236423e-06 -0.0065535054 0 17772500 -0.0065535074 -0.0065535074 4.6253469e-07 1.1379008e-06 2.2277818e-06 -1.9780785e-06 -0.0065535074 0 17772600 -0.0065535094 -0.0065535094 4.541317e-07 1.114574e-06 2.1818099e-06 -1.9339888e-06 -0.0065535094 0 17772700 -0.0065535113 -0.0065535113 4.4590491e-07 1.0918955e-06 2.1371323e-06 -1.8913131e-06 -0.0065535113 0 17772800 -0.0065535132 -0.0065535132 4.3785234e-07 1.0698447e-06 2.0937065e-06 -1.8499942e-06 -0.0065535132 0 17772900 -0.006553515 -0.006553515 4.2997187e-07 1.0484016e-06 2.0514917e-06 -1.8099776e-06 -0.006553515 0 17773000 -0.0065535168 -0.0065535168 4.2226116e-07 1.0275468e-06 2.0104483e-06 -1.7712116e-06 -0.0065535168 0 17773100 -0.0065535186 -0.0065535186 4.1471781e-07 1.0072617e-06 1.9705384e-06 -1.7336467e-06 -0.0065535186 0 17773200 -0.0065535203 -0.0065535203 4.0733926e-07 9.8752829e-07 1.9317253e-06 -1.6972358e-06 -0.0065535203 0 17773300 -0.006553522 -0.006553522 4.001229e-07 9.6832918e-07 1.8939735e-06 -1.661934e-06 -0.006553522 0 17773400 -0.0065535236 -0.0065535236 3.93066e-07 9.4964753e-07 1.857249e-06 -1.6276986e-06 -0.0065535236 0 17773500 -0.0065535252 -0.0065535252 3.861658e-07 9.3146711e-07 1.8215189e-06 -1.5944886e-06 -0.0065535252 0 17773600 -0.0065535268 -0.0065535268 3.7941945e-07 9.1377222e-07 1.7867514e-06 -1.5622653e-06 -0.0065535268 0 17773700 -0.0065535284 -0.0065535284 3.7282412e-07 8.9654771e-07 1.7529158e-06 -1.5309911e-06 -0.0065535284 0 17773800 -0.0065535299 -0.0065535299 3.6637689e-07 8.7977891e-07 1.7199826e-06 -1.5006308e-06 -0.0065535299 0 17773900 -0.0065535314 -0.0065535314 3.6007485e-07 8.6345166e-07 1.6879232e-06 -1.4711504e-06 -0.0065535314 0 17774000 -0.0065535328 -0.0065535328 3.5391507e-07 8.4755229e-07 1.6567102e-06 -1.4425173e-06 -0.0065535328 0 17774100 -0.0065535342 -0.0065535342 3.4789463e-07 8.3206759e-07 1.6263168e-06 -1.4147005e-06 -0.0065535342 0 17774200 -0.0065535356 -0.0065535356 3.4201061e-07 8.1698477e-07 1.5967176e-06 -1.3876705e-06 -0.0065535356 0 17774300 -0.006553537 -0.006553537 3.3626009e-07 8.0229147e-07 1.5678876e-06 -1.3613988e-06 -0.006553537 0 17774400 -0.0065535384 -0.0065535384 3.3064015e-07 7.8797578e-07 1.539803e-06 -1.3358583e-06 -0.0065535384 0 17774500 -0.0065535397 -0.0065535397 3.2514795e-07 7.7402615e-07 1.5124407e-06 -1.311023e-06 -0.0065535397 0 17774600 -0.006553541 -0.006553541 3.1978061e-07 7.6043145e-07 1.4857784e-06 -1.286868e-06 -0.006553541 0 17774700 -0.0065535422 -0.0065535422 3.1453532e-07 7.4718088e-07 1.4597945e-06 -1.2633695e-06 -0.0065535422 0 17774800 -0.0065535435 -0.0065535435 3.0940927e-07 7.3426403e-07 1.4344683e-06 -1.2405045e-06 -0.0065535435 0 17774900 -0.0065535447 -0.0065535447 3.0439971e-07 7.2167082e-07 1.4097797e-06 -1.2182514e-06 -0.0065535447 0 17775000 -0.0065535459 -0.0065535459 2.9950392e-07 7.0939153e-07 1.3857092e-06 -1.196589e-06 -0.0065535459 0 17775100 -0.0065535471 -0.0065535471 2.9471922e-07 6.9741673e-07 1.3622382e-06 -1.1754973e-06 -0.0065535471 0 17775200 -0.0065535483 -0.0065535483 2.9004296e-07 6.8573731e-07 1.3393484e-06 -1.1549569e-06 -0.0065535483 0 17775300 -0.0065535494 -0.0065535494 2.8547255e-07 6.7434447e-07 1.3170225e-06 -1.1349493e-06 -0.0065535494 0 17775400 -0.0065535506 -0.0065535506 2.8100544e-07 6.6322971e-07 1.2952434e-06 -1.1154568e-06 -0.0065535506 0 17775500 -0.0065535517 -0.0065535517 2.7663913e-07 6.5238478e-07 1.2739949e-06 -1.0964622e-06 -0.0065535517 0 17775600 -0.0065535528 -0.0065535528 2.7237115e-07 6.4180172e-07 1.2532611e-06 -1.0779493e-06 -0.0065535528 0 17775700 -0.0065535538 -0.0065535538 2.6819909e-07 6.3147283e-07 1.2330267e-06 -1.0599023e-06 -0.0065535538 0 17775800 -0.0065535549 -0.0065535549 2.6412059e-07 6.2139065e-07 1.2132771e-06 -1.0423059e-06 -0.0065535549 0 17775900 -0.0065535559 -0.0065535559 2.6013333e-07 6.1154797e-07 1.1939978e-06 -1.0251458e-06 -0.0065535559 0 17776000 -0.0065535569 -0.0065535569 2.5623505e-07 6.0193783e-07 1.1751752e-06 -1.0084079e-06 -0.0065535569 0 17776100 -0.0065535579 -0.0065535579 2.5242352e-07 5.9255347e-07 1.1567959e-06 -9.9207878e-07 -0.0065535579 0 17776200 -0.0065535589 -0.0065535589 2.4869657e-07 5.8338837e-07 1.1388469e-06 -9.7614556e-07 -0.0065535589 0 17776300 -0.0065535599 -0.0065535599 2.4505208e-07 5.744362e-07 1.1213158e-06 -9.6059576e-07 -0.0065535599 0 17776400 -0.0065535609 -0.0065535609 2.4148798e-07 5.6569086e-07 1.1041905e-06 -9.4541741e-07 -0.0065535609 0 17776500 -0.0065535618 -0.0065535618 2.3800223e-07 5.5714642e-07 1.0874593e-06 -9.3059904e-07 -0.0065535618 0 17776600 -0.0065535627 -0.0065535627 2.3459287e-07 5.4879716e-07 1.071111e-06 -9.1612953e-07 -0.0065535627 0 17776700 -0.0065535636 -0.0065535636 2.3125794e-07 5.4063751e-07 1.0551345e-06 -9.019982e-07 -0.0065535636 0 17776800 -0.0065535645 -0.0065535645 2.2799558e-07 5.3266216e-07 1.0395194e-06 -8.8819478e-07 -0.0065535645 0 17776900 -0.0065535654 -0.0065535654 2.2480392e-07 5.2486585e-07 1.0242553e-06 -8.7470935e-07 -0.0065535654 0 17777000 -0.0065535663 -0.0065535663 2.216812e-07 5.1724361e-07 1.0093323e-06 -8.6153237e-07 -0.0065535663 0 17777100 -0.0065535672 -0.0065535672 2.1862563e-07 5.0979052e-07 9.94741e-07 -8.4865462e-07 -0.0065535672 0 17777176 -0.0065535678 -0.0065535678 2.1634727e-07 5.042364e-07 9.838676e-07 -8.390622e-07 -0.0065535678 0 Loop time of 43.6376 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655319661042 -0.00655356780871 -0.00655356781717 Force two-norm initial, final = 5.03606e-05 2.90886e-06 Force max component initial, final = 4.80919e-05 7.49492e-07 Final line search alpha, max atom move = 1 7.49492e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.14 | 39.14 | 39.14 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1632 | 1.1632 | 1.1632 | 0.0 | 2.67 Output | 0.0033815 | 0.0033815 | 0.0033815 | 0.0 | 0.01 Modify | 0.031048 | 0.031048 | 0.031048 | 0.0 | 0.07 Other | | 3.3 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17777176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17777176 -0.006555516 -0.006555516 -0.0026773685 -0.00032441484 0.0012034012 -0.0089110919 -0.006555516 0 17777200 -0.0065556357 -0.0065556357 -0.00016992405 0.00015377606 0.00057617479 -0.001239723 -0.0065556357 0 17777300 -0.0065556378 -0.0065556378 -9.6996382e-07 -1.6454097e-06 -1.4868532e-06 2.2237141e-07 -0.0065556378 0 17777400 -0.0065556398 -0.0065556398 -9.3221196e-07 -1.2832636e-06 -2.207514e-06 6.9414168e-07 -0.0065556398 0 17777500 -0.0065556416 -0.0065556416 -8.9656271e-07 -1.2395504e-06 -2.1375755e-06 6.8743778e-07 -0.0065556416 0 17777600 -0.0065556433 -0.0065556433 -8.6244699e-07 -1.1986735e-06 -2.0683301e-06 6.796626e-07 -0.0065556433 0 17777700 -0.0065556449 -0.0065556449 -8.2978912e-07 -1.159169e-06 -2.0013126e-06 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-0.0065556779 -0.0065556779 -4.2809408e-08 -5.807065e-08 -1.0014422e-07 2.9786641e-08 -0.0065556779 0 17785900 -0.006555678 -0.006555678 -4.1042904e-08 -5.5219539e-08 -9.5150486e-08 2.7241313e-08 -0.006555678 0 17786000 -0.0065556781 -0.0065556781 -3.9330637e-08 -5.2455784e-08 -9.030975e-08 2.4773623e-08 -0.0065556781 0 17786100 -0.0065556782 -0.0065556782 -3.7670873e-08 -4.9776709e-08 -8.5617355e-08 2.2381446e-08 -0.0065556782 0 17786200 -0.0065556783 -0.0065556783 -3.6061933e-08 -4.7179737e-08 -8.1068792e-08 2.0062732e-08 -0.0065556783 0 17786300 -0.0065556784 -0.0065556784 -3.4502206e-08 -4.4662362e-08 -7.6659695e-08 1.7815439e-08 -0.0065556784 0 17786400 -0.0065556785 -0.0065556785 -3.2990127e-08 -4.2222177e-08 -7.2385829e-08 1.5637624e-08 -0.0065556785 0 17786500 -0.0065556786 -0.0065556786 -3.1524179e-08 -3.98568e-08 -6.8243093e-08 1.3527355e-08 -0.0065556786 0 17786600 -0.0065556787 -0.0065556787 -3.0102927e-08 -3.7563989e-08 -6.4227535e-08 1.1482744e-08 -0.0065556787 0 17786700 -0.0065556788 -0.0065556788 -2.8724945e-08 -3.5341537e-08 -6.033529e-08 9.5019933e-09 -0.0065556788 0 17786800 -0.0065556789 -0.0065556789 -2.7388875e-08 -3.3187292e-08 -5.656263e-08 7.5832969e-09 -0.0065556789 0 17786900 -0.006555679 -0.006555679 -2.6093411e-08 -3.1099218e-08 -5.2905964e-08 5.7249487e-09 -0.006555679 0 17787000 -0.0065556791 -0.0065556791 -2.4837293e-08 -2.9075307e-08 -4.9361795e-08 3.9252243e-09 -0.0065556791 0 17787100 -0.0065556792 -0.0065556792 -2.3619269e-08 -2.7113604e-08 -4.5926719e-08 2.1825164e-09 -0.0065556792 0 17787176 -0.0065556793 -0.0065556793 -2.2718335e-08 -2.5663165e-08 -4.3387002e-08 8.9516265e-10 -0.0065556793 0 Loop time of 43.6753 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655551604283 -0.00655567925445 -0.00655567925533 Force two-norm initial, final = 2.42238e-05 9.37276e-07 Force max component initial, final = 2.35517e-05 2.05041e-07 Final line search alpha, max atom move = 1 2.05041e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.321 | 39.321 | 39.321 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77542 | 0.77542 | 0.77542 | 0.0 | 1.78 Output | 0.06467 | 0.06467 | 0.06467 | 0.0 | 0.15 Modify | 0.13316 | 0.13316 | 0.13316 | 0.0 | 0.30 Other | | 3.381 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17787176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17787176 -0.0065518099 -0.0065518099 0.0052675685 -0.0032815202 0.0018577531 0.017226473 -0.0065518099 0 17787200 -0.0065518248 -0.0065518248 0.00016943326 -0.0013903616 -0.0001330823 0.0020317437 -0.0065518248 0 17787300 -0.0065518338 -0.0065518338 1.0940187e-06 2.8845369e-06 6.6777239e-06 -6.2802046e-06 -0.0065518338 0 17787400 -0.006551842 -0.006551842 1.0859415e-06 4.8847099e-06 5.1933181e-06 -6.8202034e-06 -0.006551842 0 17787500 -0.0065518498 -0.0065518498 1.0797631e-06 4.748729e-06 5.0391665e-06 -6.548606e-06 -0.0065518498 0 17787600 -0.0065518571 -0.0065518571 1.072211e-06 4.6124626e-06 4.8945704e-06 -6.2904002e-06 -0.0065518571 0 17787700 -0.0065518641 -0.0065518641 1.0634371e-06 4.4806881e-06 4.7547817e-06 -6.0451585e-06 -0.0065518641 0 17787800 -0.0065518707 -0.0065518707 1.0535838e-06 4.3532602e-06 4.6196176e-06 -5.8121266e-06 -0.0065518707 0 17787900 -0.0065518769 -0.0065518769 1.0427808e-06 4.2300262e-06 4.4889143e-06 -5.5905981e-06 -0.0065518769 0 17788000 -0.0065518829 -0.0065518829 1.0311471e-06 4.110839e-06 4.3625144e-06 -5.3799122e-06 -0.0065518829 0 17788100 -0.0065518885 -0.0065518885 1.0187909e-06 3.9955567e-06 4.2402658e-06 -5.1794498e-06 -0.0065518885 0 17788200 -0.0065518938 -0.0065518938 1.0058112e-06 3.8840427e-06 4.1220225e-06 -4.9886315e-06 -0.0065518938 0 17788300 -0.0065518989 -0.0065518989 9.9229826e-07 3.7761653e-06 4.0076436e-06 -4.8069141e-06 -0.0065518989 0 17788400 -0.0065519037 -0.0065519037 9.7833409e-07 3.6717974e-06 3.8969934e-06 -4.6337885e-06 -0.0065519037 0 17788500 -0.0065519083 -0.0065519083 9.6399344e-07 3.5708168e-06 3.7899411e-06 -4.4687776e-06 -0.0065519083 0 17788600 -0.0065519127 -0.0065519127 9.4934423e-07 3.4731055e-06 3.6863608e-06 -4.3114336e-06 -0.0065519127 0 17788700 -0.0065519168 -0.0065519168 9.3444812e-07 3.3785497e-06 3.5861312e-06 -4.1613366e-06 -0.0065519168 0 17788800 -0.0065519208 -0.0065519208 9.1936101e-07 3.2870401e-06 3.4891353e-06 -4.0180924e-06 -0.0065519208 0 17788900 -0.0065519246 -0.0065519246 9.0413351e-07 3.1984708e-06 3.3952605e-06 -3.8813308e-06 -0.0065519246 0 17789000 -0.0065519282 -0.0065519282 8.888114e-07 3.1127401e-06 3.3043982e-06 -3.7507042e-06 -0.0065519282 0 17789100 -0.0065519316 -0.0065519316 8.7343596e-07 3.0297499e-06 3.2164439e-06 -3.6258859e-06 -0.0065519316 0 17789200 -0.0065519349 -0.0065519349 8.5804439e-07 2.9494054e-06 3.1312966e-06 -3.5065689e-06 -0.0065519349 0 17789300 -0.0065519381 -0.0065519381 8.4267016e-07 2.8716157e-06 3.0488593e-06 -3.3924644e-06 -0.0065519381 0 17789400 -0.0065519411 -0.0065519411 8.2734324e-07 2.7962925e-06 2.9690382e-06 -3.2833011e-06 -0.0065519411 0 17789500 -0.006551944 -0.006551944 8.1209049e-07 2.7233513e-06 2.8917433e-06 -3.1788232e-06 -0.006551944 0 17789600 -0.0065519467 -0.0065519467 7.9693583e-07 2.6527103e-06 2.8168875e-06 -3.0787903e-06 -0.0065519467 0 17789700 -0.0065519494 -0.0065519494 7.8190056e-07 2.5842906e-06 2.7443869e-06 -2.9829759e-06 -0.0065519494 0 17789800 -0.0065519519 -0.0065519519 7.6700353e-07 2.5180164e-06 2.6741609e-06 -2.8911666e-06 -0.0065519519 0 17789900 -0.0065519544 -0.0065519544 7.5226139e-07 2.4538142e-06 2.6061314e-06 -2.8031614e-06 -0.0065519544 0 17790000 -0.0065519567 -0.0065519567 7.3768873e-07 2.3916136e-06 2.5402233e-06 -2.7187707e-06 -0.0065519567 0 17790100 -0.006551959 -0.006551959 7.2329829e-07 2.3313463e-06 2.4763644e-06 -2.6378159e-06 -0.006551959 0 17790200 -0.0065519612 -0.0065519612 7.0910113e-07 2.2729468e-06 2.4144848e-06 -2.5601282e-06 -0.0065519612 0 17790300 -0.0065519633 -0.0065519633 6.9510676e-07 2.2163516e-06 2.3545172e-06 -2.4855485e-06 -0.0065519633 0 17790400 -0.0065519653 -0.0065519653 6.8132326e-07 2.1614997e-06 2.2963967e-06 -2.4139266e-06 -0.0065519653 0 17790500 -0.0065519672 -0.0065519672 6.6775747e-07 2.1083321e-06 2.2400609e-06 -2.3451206e-06 -0.0065519672 0 17790600 -0.0065519691 -0.0065519691 6.54415e-07 2.0567921e-06 2.1854493e-06 -2.2789964e-06 -0.0065519691 0 17790700 -0.0065519709 -0.0065519709 6.4130045e-07 2.0068249e-06 2.1325038e-06 -2.2154273e-06 -0.0065519709 0 17790800 -0.0065519726 -0.0065519726 6.2841746e-07 1.9583776e-06 2.0811684e-06 -2.1542936e-06 -0.0065519726 0 17790900 -0.0065519743 -0.0065519743 6.1576876e-07 1.9113992e-06 2.0313889e-06 -2.0954818e-06 -0.0065519743 0 17791000 -0.006551976 -0.006551976 6.0335633e-07 1.8658405e-06 1.9831131e-06 -2.0388847e-06 -0.006551976 0 17791100 -0.0065519775 -0.0065519775 5.9118139e-07 1.8216542e-06 1.9362908e-06 -1.9844009e-06 -0.0065519775 0 17791200 -0.0065519791 -0.0065519791 5.7924458e-07 1.7787944e-06 1.8908735e-06 -1.9319341e-06 -0.0065519791 0 17791300 -0.0065519806 -0.0065519806 5.675459e-07 1.737217e-06 1.8468142e-06 -1.8813935e-06 -0.0065519806 0 17791400 -0.006551982 -0.006551982 5.5608489e-07 1.6968795e-06 1.8040679e-06 -1.8326927e-06 -0.006551982 0 17791500 -0.0065519834 -0.0065519834 5.4486057e-07 1.6577407e-06 1.7625909e-06 -1.7857499e-06 -0.0065519834 0 17791600 -0.0065519847 -0.0065519847 5.3387157e-07 1.619761e-06 1.7223413e-06 -1.7404876e-06 -0.0065519847 0 17791700 -0.006551986 -0.006551986 5.2311616e-07 1.5829021e-06 1.6832785e-06 -1.6968321e-06 -0.006551986 0 17791800 -0.0065519873 -0.0065519873 5.1259227e-07 1.5471271e-06 1.6453634e-06 -1.6547137e-06 -0.0065519873 0 17791900 -0.0065519886 -0.0065519886 5.0229754e-07 1.5124004e-06 1.6085582e-06 -1.614066e-06 -0.0065519886 0 17792000 -0.0065519898 -0.0065519898 4.9222935e-07 1.4786876e-06 1.5728265e-06 -1.5748261e-06 -0.0065519898 0 17792100 -0.0065519909 -0.0065519909 4.8238487e-07 1.4459556e-06 1.5381332e-06 -1.5369342e-06 -0.0065519909 0 17792200 -0.0065519921 -0.0065519921 4.7276107e-07 1.4141723e-06 1.5044443e-06 -1.5003334e-06 -0.0065519921 0 17792300 -0.0065519932 -0.0065519932 4.6335473e-07 1.3833067e-06 1.4717272e-06 -1.4649697e-06 -0.0065519932 0 17792400 -0.0065519943 -0.0065519943 4.5416253e-07 1.3533292e-06 1.4399501e-06 -1.4307917e-06 -0.0065519943 0 17792500 -0.0065519953 -0.0065519953 4.45181e-07 1.3242108e-06 1.4090826e-06 -1.3977504e-06 -0.0065519953 0 17792600 -0.0065519964 -0.0065519964 4.3640658e-07 1.2959238e-06 1.3790953e-06 -1.3657993e-06 -0.0065519964 0 17792700 -0.0065519974 -0.0065519974 4.2783563e-07 1.2684413e-06 1.3499597e-06 -1.3348941e-06 -0.0065519974 0 17792800 -0.0065519984 -0.0065519984 4.1946441e-07 1.2417375e-06 1.3216484e-06 -1.3049927e-06 -0.0065519984 0 17792900 -0.0065519993 -0.0065519993 4.1128917e-07 1.2157873e-06 1.2941349e-06 -1.2760547e-06 -0.0065519993 0 17793000 -0.0065520003 -0.0065520003 4.0330611e-07 1.1905665e-06 1.2673937e-06 -1.2480419e-06 -0.0065520003 0 17793100 -0.0065520012 -0.0065520012 3.9551141e-07 1.1660519e-06 1.2414001e-06 -1.2209177e-06 -0.0065520012 0 17793200 -0.0065520021 -0.0065520021 3.879012e-07 1.1422208e-06 1.2161301e-06 -1.1946473e-06 -0.0065520021 0 17793300 -0.0065520029 -0.0065520029 3.8047168e-07 1.1190516e-06 1.1915608e-06 -1.1691974e-06 -0.0065520029 0 17793400 -0.0065520038 -0.0065520038 3.7321897e-07 1.0965233e-06 1.16767e-06 -1.1445363e-06 -0.0065520038 0 17793500 -0.0065520046 -0.0065520046 3.6613926e-07 1.0746155e-06 1.1444361e-06 -1.1206338e-06 -0.0065520046 0 17793600 -0.0065520055 -0.0065520055 3.5922873e-07 1.0533087e-06 1.1218384e-06 -1.0974609e-06 -0.0065520055 0 17793700 -0.0065520063 -0.0065520063 3.5248362e-07 1.0325839e-06 1.099857e-06 -1.07499e-06 -0.0065520063 0 17793800 -0.0065520071 -0.0065520071 3.4590016e-07 1.0124228e-06 1.0784723e-06 -1.0531946e-06 -0.0065520071 0 17793900 -0.0065520078 -0.0065520078 3.3947465e-07 9.928078e-07 1.0576658e-06 -1.0320496e-06 -0.0065520078 0 17794000 -0.0065520086 -0.0065520086 3.3320342e-07 9.7372179e-07 1.0374194e-06 -1.0115309e-06 -0.0065520086 0 17794100 -0.0065520093 -0.0065520093 3.2708286e-07 9.5514829e-07 1.0177155e-06 -9.9161525e-07 -0.0065520093 0 17794200 -0.0065520101 -0.0065520101 3.2110937e-07 9.3707136e-07 9.9853746e-07 -9.7228072e-07 -0.0065520101 0 17794300 -0.0065520108 -0.0065520108 3.1527944e-07 9.194756e-07 9.7986883e-07 -9.5350613e-07 -0.0065520108 0 17794400 -0.0065520115 -0.0065520115 3.0958959e-07 9.0234612e-07 9.6169392e-07 -9.3527126e-07 -0.0065520115 0 17794500 -0.0065520122 -0.0065520122 3.0403643e-07 8.8566855e-07 9.439975e-07 -9.1755676e-07 -0.0065520122 0 17794600 -0.0065520128 -0.0065520128 2.9861659e-07 8.6942897e-07 9.2676486e-07 -9.0034407e-07 -0.0065520128 0 17794700 -0.0065520135 -0.0065520135 2.9332679e-07 8.5361398e-07 9.0998179e-07 -8.8361541e-07 -0.0065520135 0 17794800 -0.0065520142 -0.0065520142 2.8816378e-07 8.3821056e-07 8.9363452e-07 -8.6735375e-07 -0.0065520142 0 17794900 -0.0065520148 -0.0065520148 2.831244e-07 8.2320615e-07 8.7770981e-07 -8.5154275e-07 -0.0065520148 0 17795000 -0.0065520154 -0.0065520154 2.7820556e-07 8.0858865e-07 8.6219479e-07 -8.3616676e-07 -0.0065520154 0 17795100 -0.0065520161 -0.0065520161 2.7340418e-07 7.9434628e-07 8.4707704e-07 -8.2121078e-07 -0.0065520161 0 17795200 -0.0065520167 -0.0065520167 2.6871731e-07 7.8046772e-07 8.3234458e-07 -8.0666036e-07 -0.0065520167 0 17795300 -0.0065520173 -0.0065520173 2.6414203e-07 7.6694201e-07 8.1798578e-07 -7.925017e-07 -0.0065520173 0 17795400 -0.0065520179 -0.0065520179 2.5967547e-07 7.537585e-07 8.0398942e-07 -7.7872152e-07 -0.0065520179 0 17795500 -0.0065520185 -0.0065520185 2.5531484e-07 7.4090696e-07 7.9034464e-07 -7.6530707e-07 -0.0065520185 0 17795600 -0.006552019 -0.006552019 2.5105743e-07 7.2837746e-07 7.7704094e-07 -7.522461e-07 -0.006552019 0 17795700 -0.0065520196 -0.0065520196 2.4690057e-07 7.1616039e-07 7.6406819e-07 -7.3952686e-07 -0.0065520196 0 17795800 -0.0065520202 -0.0065520202 2.4284165e-07 7.0424648e-07 7.5141653e-07 -7.2713805e-07 -0.0065520202 0 17795900 -0.0065520207 -0.0065520207 2.3887815e-07 6.9262676e-07 7.3907649e-07 -7.1506878e-07 -0.0065520207 0 17796000 -0.0065520213 -0.0065520213 2.3500756e-07 6.8129249e-07 7.2703884e-07 -7.0330866e-07 -0.0065520213 0 17796100 -0.0065520218 -0.0065520218 2.3122748e-07 6.7023534e-07 7.1529472e-07 -6.9184761e-07 -0.0065520218 0 17796200 -0.0065520223 -0.0065520223 2.2753555e-07 6.5944711e-07 7.0383551e-07 -6.8067599e-07 -0.0065520223 0 17796300 -0.0065520228 -0.0065520228 2.2392945e-07 6.4891995e-07 6.9265288e-07 -6.6978449e-07 -0.0065520228 0 17796400 -0.0065520233 -0.0065520233 2.2040696e-07 6.3864627e-07 6.8173879e-07 -6.5916419e-07 -0.0065520233 0 17796500 -0.0065520239 -0.0065520239 2.1696588e-07 6.2861867e-07 6.7108543e-07 -6.4880647e-07 -0.0065520239 0 17796600 -0.0065520244 -0.0065520244 2.1360406e-07 6.1883001e-07 6.6068523e-07 -6.3870306e-07 -0.0065520244 0 17796700 -0.0065520248 -0.0065520248 2.1031946e-07 6.0927342e-07 6.5053092e-07 -6.2884597e-07 -0.0065520248 0 17796800 -0.0065520253 -0.0065520253 2.0711002e-07 5.9994219e-07 6.4061541e-07 -6.1922753e-07 -0.0065520253 0 17796900 -0.0065520258 -0.0065520258 2.039738e-07 5.9082987e-07 6.3093186e-07 -6.0984032e-07 -0.0065520258 0 17797000 -0.0065520263 -0.0065520263 2.0090885e-07 5.8193015e-07 6.2147363e-07 -6.0067724e-07 -0.0065520263 0 17797100 -0.0065520267 -0.0065520267 1.9791332e-07 5.7323703e-07 6.1223433e-07 -5.917314e-07 -0.0065520267 0 17797176 -0.0065520271 -0.0065520271 1.9568201e-07 5.6676479e-07 6.0535503e-07 -5.8507378e-07 -0.0065520271 0 Loop time of 43.5471 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655180985664 -0.00655202708822 -0.00655202709281 Force two-norm initial, final = 4.75833e-05 2.14028e-06 Force max component initial, final = 4.55202e-05 5.29857e-07 Final line search alpha, max atom move = 1 5.29857e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.392 | 39.392 | 39.392 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0197 | 1.0197 | 1.0197 | 0.0 | 2.34 Output | 0.0034766 | 0.0034766 | 0.0034766 | 0.0 | 0.01 Modify | 0.051672 | 0.051672 | 0.051672 | 0.0 | 0.12 Other | | 3.08 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17797176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17797176 -0.0065486811 -0.0065486811 0.0045668396 -0.0034720213 0.0016415565 0.015530984 -0.0065486811 0 17797200 -0.0065486942 -0.0065486942 0.00014804917 -0.0013176766 -8.0787983e-05 0.0018426121 -0.0065486942 0 17797300 -0.0065487045 -0.0065487045 1.3482107e-06 5.131922e-06 6.6583558e-06 -7.7456457e-06 -0.0065487045 0 17797400 -0.0065487141 -0.0065487141 1.3343553e-06 6.9719949e-06 5.1712231e-06 -8.1401521e-06 -0.0065487141 0 17797500 -0.0065487232 -0.0065487232 1.3220474e-06 6.7742586e-06 5.0191857e-06 -7.8273022e-06 -0.0065487232 0 17797600 -0.0065487318 -0.0065487318 1.3084954e-06 6.5787305e-06 4.8766024e-06 -7.5298466e-06 -0.0065487318 0 17797700 -0.0065487399 -0.0065487399 1.2938561e-06 6.3899248e-06 4.7388021e-06 -7.2471587e-06 -0.0065487399 0 17797800 -0.0065487477 -0.0065487477 1.2782738e-06 6.2075992e-06 4.6056009e-06 -6.9783788e-06 -0.0065487477 0 17797900 -0.0065487551 -0.0065487551 1.2618803e-06 6.0315095e-06 4.476834e-06 -6.7227027e-06 -0.0065487551 0 17798000 -0.0065487621 -0.0065487621 1.2447951e-06 5.861421e-06 4.3523428e-06 -6.4793784e-06 -0.0065487621 0 17798100 -0.0065487689 -0.0065487689 1.2271271e-06 5.6971089e-06 4.2319744e-06 -6.2477019e-06 -0.0065487689 0 17798200 -0.0065487752 -0.0065487752 1.2089749e-06 5.5383571e-06 4.1155818e-06 -6.0270141e-06 -0.0065487752 0 17798300 -0.0065487813 -0.0065487813 1.190428e-06 5.3849587e-06 4.0030232e-06 -5.8166979e-06 -0.0065487813 0 17798400 -0.0065487872 -0.0065487872 1.1715673e-06 5.2367146e-06 3.8941623e-06 -5.616175e-06 -0.0065487872 0 17798500 -0.0065487927 -0.0065487927 1.1524661e-06 5.093434e-06 3.7888676e-06 -5.4249034e-06 -0.0065487927 0 17798600 -0.0065487981 -0.0065487981 1.1331905e-06 4.9549336e-06 3.6870127e-06 -5.2423748e-06 -0.0065487981 0 17798700 -0.0065488032 -0.0065488032 1.1138002e-06 4.8210375e-06 3.5884757e-06 -5.0681126e-06 -0.0065488032 0 17798800 -0.006548808 -0.006548808 1.0943488e-06 4.6915766e-06 3.4931392e-06 -4.9016695e-06 -0.006548808 0 17798900 -0.0065488127 -0.0065488127 1.0748844e-06 4.5663885e-06 3.4008903e-06 -4.7426256e-06 -0.0065488127 0 17799000 -0.0065488172 -0.0065488172 1.0554504e-06 4.4453174e-06 3.3116201e-06 -4.5905864e-06 -0.0065488172 0 17799100 -0.0065488215 -0.0065488215 1.0360852e-06 4.3282134e-06 3.2252238e-06 -4.4451816e-06 -0.0065488215 0 17799200 -0.0065488256 -0.0065488256 1.0168233e-06 4.2149325e-06 3.1416003e-06 -4.3060628e-06 -0.0065488256 0 17799300 -0.0065488296 -0.0065488296 9.9769536e-07 4.1053364e-06 3.0606525e-06 -4.1729028e-06 -0.0065488296 0 17799400 -0.0065488334 -0.0065488334 9.7872837e-07 3.9992922e-06 2.9822866e-06 -4.0453937e-06 -0.0065488334 0 17799500 -0.0065488371 -0.0065488371 9.5994627e-07 3.896672e-06 2.9064124e-06 -3.9232455e-06 -0.0065488371 0 17799600 -0.0065488406 -0.0065488406 9.4137003e-07 3.7973529e-06 2.8329429e-06 -3.8061857e-06 -0.0065488406 0 17799700 -0.0065488441 -0.0065488441 9.2301801e-07 3.7012168e-06 2.7617944e-06 -3.6939573e-06 -0.0065488441 0 17799800 -0.0065488473 -0.0065488473 9.0490608e-07 3.6081503e-06 2.6928863e-06 -3.5863183e-06 -0.0065488473 0 17799900 -0.0065488505 -0.0065488505 8.8704797e-07 3.5180439e-06 2.6261408e-06 -3.4830408e-06 -0.0065488505 0 17800000 -0.0065488536 -0.0065488536 8.6945537e-07 3.4307928e-06 2.5614829e-06 -3.3839097e-06 -0.0065488536 0 17800100 -0.0065488566 -0.0065488566 8.5213815e-07 3.3462959e-06 2.4988407e-06 -3.2887221e-06 -0.0065488566 0 17800200 -0.0065488594 -0.0065488594 8.3510454e-07 3.2644559e-06 2.4381444e-06 -3.1972867e-06 -0.0065488594 0 17800300 -0.0065488622 -0.0065488622 8.1836126e-07 3.1851795e-06 2.3793272e-06 -3.109423e-06 -0.0065488622 0 17800400 -0.0065488649 -0.0065488649 8.0191365e-07 3.1083766e-06 2.3223245e-06 -3.0249602e-06 -0.0065488649 0 17800500 -0.0065488675 -0.0065488675 7.8576587e-07 3.0339607e-06 2.2670741e-06 -2.9437372e-06 -0.0065488675 0 17800600 -0.00654887 -0.00654887 7.6992094e-07 2.9618485e-06 2.213516e-06 -2.8656017e-06 -0.00654887 0 17800700 -0.0065488725 -0.0065488725 7.5438085e-07 2.8919599e-06 2.1615925e-06 -2.7904098e-06 -0.0065488725 0 17800800 -0.0065488748 -0.0065488748 7.3914675e-07 2.8242176e-06 2.1112479e-06 -2.7180252e-06 -0.0065488748 0 17800900 -0.0065488772 -0.0065488772 7.2421894e-07 2.7585474e-06 2.0624285e-06 -2.6483191e-06 -0.0065488772 0 17801000 -0.0065488794 -0.0065488794 7.09597e-07 2.6948779e-06 2.0150825e-06 -2.5811694e-06 -0.0065488794 0 17801100 -0.0065488816 -0.0065488816 6.9527989e-07 2.6331401e-06 1.9691603e-06 -2.5164607e-06 -0.0065488816 0 17801200 -0.0065488837 -0.0065488837 6.8126594e-07 2.5732678e-06 1.9246136e-06 -2.4540836e-06 -0.0065488837 0 17801300 -0.0065488858 -0.0065488858 6.6755302e-07 2.5151972e-06 1.8813961e-06 -2.3939342e-06 -0.0065488858 0 17801400 -0.0065488878 -0.0065488878 6.5413849e-07 2.4588667e-06 1.8394632e-06 -2.3359144e-06 -0.0065488878 0 17801500 -0.0065488897 -0.0065488897 6.4101937e-07 2.4042173e-06 1.7987718e-06 -2.2799309e-06 -0.0065488897 0 17801600 -0.0065488917 -0.0065488917 6.2819229e-07 2.3511918e-06 1.7592803e-06 -2.2258952e-06 -0.0065488917 0 17801700 -0.0065488935 -0.0065488935 6.1565358e-07 2.2997354e-06 1.7209488e-06 -2.1737234e-06 -0.0065488935 0 17801800 -0.0065488953 -0.0065488953 6.033993e-07 2.249795e-06 1.6837386e-06 -2.1233357e-06 -0.0065488953 0 17801900 -0.0065488971 -0.0065488971 5.9142527e-07 2.2013198e-06 1.6476124e-06 -2.0746564e-06 -0.0065488971 0 17802000 -0.0065488989 -0.0065488989 5.7972716e-07 2.1542605e-06 1.6125345e-06 -2.0276135e-06 -0.0065488989 0 17802100 -0.0065489005 -0.0065489005 5.6830041e-07 2.1085699e-06 1.5784701e-06 -1.9821387e-06 -0.0065489005 0 17802200 -0.0065489022 -0.0065489022 5.5714037e-07 2.0642022e-06 1.5453858e-06 -1.9381669e-06 -0.0065489022 0 17802300 -0.0065489038 -0.0065489038 5.4624226e-07 2.0211136e-06 1.5132494e-06 -1.8956362e-06 -0.0065489038 0 17802400 -0.0065489054 -0.0065489054 5.3560122e-07 1.9792616e-06 1.4820299e-06 -1.8544878e-06 -0.0065489054 0 17802500 -0.006548907 -0.006548907 5.2521231e-07 1.9386054e-06 1.4516972e-06 -1.8146656e-06 -0.006548907 0 17802600 -0.0065489085 -0.0065489085 5.1507054e-07 1.8991055e-06 1.4222225e-06 -1.7761163e-06 -0.0065489085 0 17802700 -0.00654891 -0.00654891 5.051709e-07 1.8607239e-06 1.3935777e-06 -1.7387889e-06 -0.00654891 0 17802800 -0.0065489114 -0.0065489114 4.9550834e-07 1.8234241e-06 1.3657361e-06 -1.7026351e-06 -0.0065489114 0 17802900 -0.0065489129 -0.0065489129 4.8607783e-07 1.7871707e-06 1.3386715e-06 -1.6676087e-06 -0.0065489129 0 17803000 -0.0065489143 -0.0065489143 4.7687435e-07 1.7519296e-06 1.312359e-06 -1.6336655e-06 -0.0065489143 0 17803100 -0.0065489156 -0.0065489156 4.6789286e-07 1.717668e-06 1.2867743e-06 -1.6007637e-06 -0.0065489156 0 17803200 -0.006548917 -0.006548917 4.5912839e-07 1.6843542e-06 1.261894e-06 -1.568863e-06 -0.006548917 0 17803300 -0.0065489183 -0.0065489183 4.5057599e-07 1.6519575e-06 1.2376957e-06 -1.5379253e-06 -0.0065489183 0 17803400 -0.0065489196 -0.0065489196 4.4223076e-07 1.6204486e-06 1.2141576e-06 -1.5079139e-06 -0.0065489196 0 17803500 -0.0065489209 -0.0065489209 4.3408784e-07 1.5897989e-06 1.1912586e-06 -1.478794e-06 -0.0065489209 0 17803600 -0.0065489221 -0.0065489221 4.2614244e-07 1.559981e-06 1.1689785e-06 -1.4505322e-06 -0.0065489221 0 17803700 -0.0065489234 -0.0065489234 4.1838982e-07 1.5309683e-06 1.1472977e-06 -1.4230966e-06 -0.0065489234 0 17803800 -0.0065489246 -0.0065489246 4.1082533e-07 1.5027354e-06 1.1261973e-06 -1.3964567e-06 -0.0065489246 0 17803900 -0.0065489258 -0.0065489258 4.0344437e-07 1.4752574e-06 1.1056591e-06 -1.3705834e-06 -0.0065489258 0 17804000 -0.0065489269 -0.0065489269 3.962424e-07 1.4485106e-06 1.0856654e-06 -1.3454488e-06 -0.0065489269 0 17804100 -0.0065489281 -0.0065489281 3.8921501e-07 1.422472e-06 1.0661991e-06 -1.3210261e-06 -0.0065489281 0 17804200 -0.0065489292 -0.0065489292 3.8235781e-07 1.3971194e-06 1.047244e-06 -1.2972899e-06 -0.0065489292 0 17804300 -0.0065489303 -0.0065489303 3.7566653e-07 1.3724312e-06 1.028784e-06 -1.2742156e-06 -0.0065489303 0 17804400 -0.0065489314 -0.0065489314 3.6913696e-07 1.3483869e-06 1.0108038e-06 -1.2517798e-06 -0.0065489314 0 17804500 -0.0065489325 -0.0065489325 3.6276499e-07 1.3249664e-06 9.9328866e-07 -1.2299601e-06 -0.0065489325 0 17804600 -0.0065489336 -0.0065489336 3.5654658e-07 1.3021504e-06 9.7622422e-07 -1.2087349e-06 -0.0065489336 0 17804700 -0.0065489346 -0.0065489346 3.5047779e-07 1.2799202e-06 9.5959664e-07 -1.1880835e-06 -0.0065489346 0 17804800 -0.0065489357 -0.0065489357 3.4455475e-07 1.2582579e-06 9.4339256e-07 -1.1679863e-06 -0.0065489357 0 17804900 -0.0065489367 -0.0065489367 3.3877367e-07 1.2371461e-06 9.2759908e-07 -1.1484241e-06 -0.0065489367 0 17805000 -0.0065489377 -0.0065489377 3.3313088e-07 1.2165678e-06 9.122037e-07 -1.1293789e-06 -0.0065489377 0 17805100 -0.0065489387 -0.0065489387 3.2762276e-07 1.196507e-06 8.9719437e-07 -1.110833e-06 -0.0065489387 0 17805200 -0.0065489397 -0.0065489397 3.2224579e-07 1.1769478e-06 8.8255943e-07 -1.0927698e-06 -0.0065489397 0 17805300 -0.0065489406 -0.0065489406 3.1699652e-07 1.1578751e-06 8.6828761e-07 -1.0751731e-06 -0.0065489406 0 17805400 -0.0065489416 -0.0065489416 3.1187159e-07 1.1392743e-06 8.54368e-07 -1.0580275e-06 -0.0065489416 0 17805500 -0.0065489425 -0.0065489425 3.0686773e-07 1.1211311e-06 8.4079009e-07 -1.041318e-06 -0.0065489425 0 17805600 -0.0065489434 -0.0065489434 3.0198174e-07 1.103432e-06 8.2754369e-07 -1.0250304e-06 -0.0065489434 0 17805700 -0.0065489443 -0.0065489443 2.9721051e-07 1.0861636e-06 8.1461895e-07 -1.009151e-06 -0.0065489443 0 17805800 -0.0065489452 -0.0065489452 2.92551e-07 1.0693132e-06 8.0200635e-07 -9.9366652e-07 -0.0065489452 0 17805900 -0.0065489461 -0.0065489461 2.8800023e-07 1.0528683e-06 7.8969668e-07 -9.7856427e-07 -0.0065489461 0 17806000 -0.006548947 -0.006548947 2.8355534e-07 1.036817e-06 7.7768106e-07 -9.6383207e-07 -0.006548947 0 17806100 -0.0065489479 -0.0065489479 2.792135e-07 1.0211478e-06 7.6595083e-07 -9.4945813e-07 -0.0065489479 0 17806200 -0.0065489487 -0.0065489487 2.7497198e-07 1.0058494e-06 7.544977e-07 -9.3543119e-07 -0.0065489487 0 17806300 -0.0065489496 -0.0065489496 2.7082812e-07 9.909111e-07 7.4331358e-07 -9.2174031e-07 -0.0065489496 0 17806400 -0.0065489504 -0.0065489504 2.6677932e-07 9.7632232e-07 7.323907e-07 -9.0837504e-07 -0.0065489504 0 17806500 -0.0065489512 -0.0065489512 2.6282305e-07 9.6207294e-07 7.2172149e-07 -8.9532528e-07 -0.0065489512 0 17806600 -0.006548952 -0.006548952 2.5895685e-07 9.4815321e-07 7.1129868e-07 -8.8258133e-07 -0.006548952 0 17806700 -0.0065489528 -0.0065489528 2.5517834e-07 9.3455362e-07 7.0111518e-07 -8.7013378e-07 -0.0065489528 0 17806800 -0.0065489536 -0.0065489536 2.5148518e-07 9.2126502e-07 6.9116415e-07 -8.5797364e-07 -0.0065489536 0 17806900 -0.0065489544 -0.0065489544 2.478751e-07 9.0827851e-07 6.81439e-07 -8.460922e-07 -0.0065489544 0 17807000 -0.0065489552 -0.0065489552 2.4434591e-07 8.955855e-07 6.7193329e-07 -8.3448107e-07 -0.0065489552 0 17807100 -0.0065489559 -0.0065489559 2.4089545e-07 8.8317768e-07 6.6264085e-07 -8.2313217e-07 -0.0065489559 0 17807176 -0.0065489565 -0.0065489565 2.3832448e-07 8.7393352e-07 6.5571751e-07 -8.1467759e-07 -0.0065489565 0 Loop time of 43.5673 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654868107509 -0.00654895651644 -0.00654895652399 Force two-norm initial, final = 4.35397e-05 2.748e-06 Force max component initial, final = 4.10545e-05 6.81475e-07 Final line search alpha, max atom move = 1 6.81475e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.526 | 39.526 | 39.526 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84864 | 0.84864 | 0.84864 | 0.0 | 1.95 Output | 0.060554 | 0.060554 | 0.060554 | 0.0 | 0.14 Modify | 0.088274 | 0.088274 | 0.088274 | 0.0 | 0.20 Other | | 3.044 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17807176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17807176 -0.006545688 -0.006545688 0.0045545331 -0.0025088705 0.0016294637 0.014543006 -0.006545688 0 17807200 -0.0065456992 -0.0065456992 0.00014806025 -0.0011154571 -0.00012489576 0.0016845336 -0.0065456992 0 17807300 -0.0065457085 -0.0065457085 1.5065917e-06 6.368809e-06 5.6760641e-06 -7.525098e-06 -0.0065457085 0 17807400 -0.0065457172 -0.0065457172 1.4837667e-06 7.7967293e-06 4.5179078e-06 -7.863337e-06 -0.0065457172 0 17807500 -0.0065457254 -0.0065457254 1.4625766e-06 7.576621e-06 4.3878629e-06 -7.5767542e-06 -0.0065457254 0 17807600 -0.0065457333 -0.0065457333 1.4407487e-06 7.3605178e-06 4.2656178e-06 -7.3038894e-06 -0.0065457333 0 17807700 -0.0065457407 -0.0065457407 1.4183984e-06 7.1519193e-06 4.1474516e-06 -7.0441758e-06 -0.0065457407 0 17807800 -0.0065457479 -0.0065457479 1.3956306e-06 6.9505452e-06 4.0332093e-06 -6.7968627e-06 -0.0065457479 0 17807900 -0.0065457547 -0.0065457547 1.3725402e-06 6.7561175e-06 3.9227508e-06 -6.5612477e-06 -0.0065457547 0 17808000 -0.0065457612 -0.0065457612 1.3492129e-06 6.5683699e-06 3.8159417e-06 -6.3366727e-06 -0.0065457612 0 17808100 -0.0065457675 -0.0065457675 1.3257258e-06 6.3870471e-06 3.7126521e-06 -6.1225218e-06 -0.0065457675 0 17808200 -0.0065457735 -0.0065457735 1.302148e-06 6.2119044e-06 3.612757e-06 -5.9182174e-06 -0.0065457735 0 17808300 -0.0065457792 -0.0065457792 1.2785418e-06 6.0427076e-06 3.5161362e-06 -5.7232184e-06 -0.0065457792 0 17808400 -0.0065457847 -0.0065457847 1.2549626e-06 5.8792317e-06 3.4226734e-06 -5.5370172e-06 -0.0065457847 0 17808500 -0.00654579 -0.00654579 1.2314603e-06 5.7212613e-06 3.3322569e-06 -5.3591375e-06 -0.00654579 0 17808600 -0.006545795 -0.006545795 1.2080789e-06 5.5685898e-06 3.2447792e-06 -5.1891323e-06 -0.006545795 0 17808700 -0.0065457999 -0.0065457999 1.1848577e-06 5.4210188e-06 3.1601363e-06 -5.0265821e-06 -0.0065457999 0 17808800 -0.0065458046 -0.0065458046 1.1618314e-06 5.2783583e-06 3.0782285e-06 -4.8710927e-06 -0.0065458046 0 17808900 -0.0065458091 -0.0065458091 1.1390305e-06 5.1404257e-06 2.9989593e-06 -4.7222935e-06 -0.0065458091 0 17809000 -0.0065458135 -0.0065458135 1.1164819e-06 5.007046e-06 2.9222361e-06 -4.5798363e-06 -0.0065458135 0 17809100 -0.0065458177 -0.0065458177 1.0942089e-06 4.8780511e-06 2.8479694e-06 -4.4433937e-06 -0.0065458177 0 17809200 -0.0065458217 -0.0065458217 1.0722318e-06 4.7532796e-06 2.7760732e-06 -4.3126575e-06 -0.0065458217 0 17809300 -0.0065458256 -0.0065458256 1.0505678e-06 4.6325767e-06 2.7064645e-06 -4.1873377e-06 -0.0065458256 0 17809400 -0.0065458294 -0.0065458294 1.029232e-06 4.5157937e-06 2.6390634e-06 -4.0671611e-06 -0.0065458294 0 17809500 -0.006545833 -0.006545833 1.0082367e-06 4.4027877e-06 2.5737929e-06 -3.9518705e-06 -0.006545833 0 17809600 -0.0065458366 -0.0065458366 9.8759231e-07 4.2934217e-06 2.5105788e-06 -3.8412235e-06 -0.0065458366 0 17809700 -0.00654584 -0.00654584 9.6730726e-07 4.1875637e-06 2.4493495e-06 -3.7349914e-06 -0.00654584 0 17809800 -0.0065458433 -0.0065458433 9.4738826e-07 4.0850872e-06 2.3900364e-06 -3.6329587e-06 -0.0065458433 0 17809900 -0.0065458465 -0.0065458465 9.2784046e-07 3.9858706e-06 2.3325728e-06 -3.534922e-06 -0.0065458465 0 17810000 -0.0065458496 -0.0065458496 9.0866757e-07 3.8897969e-06 2.2768951e-06 -3.4406893e-06 -0.0065458496 0 17810100 -0.0065458527 -0.0065458527 8.8987203e-07 3.7967539e-06 2.2229414e-06 -3.3500792e-06 -0.0065458527 0 17810200 -0.0065458556 -0.0065458556 8.7145518e-07 3.7066335e-06 2.1706525e-06 -3.2629204e-06 -0.0065458556 0 17810300 -0.0065458585 -0.0065458585 8.5341726e-07 3.6193319e-06 2.119971e-06 -3.1790511e-06 -0.0065458585 0 17810400 -0.0065458613 -0.0065458613 8.3575767e-07 3.5347493e-06 2.070842e-06 -3.0983183e-06 -0.0065458613 0 17810500 -0.006545864 -0.006545864 8.1847494e-07 3.4527897e-06 2.0232122e-06 -3.0205771e-06 -0.006545864 0 17810600 -0.0065458666 -0.0065458666 8.015669e-07 3.3733608e-06 1.9770303e-06 -2.9456905e-06 -0.0065458666 0 17810700 -0.0065458692 -0.0065458692 7.8503072e-07 3.2963739e-06 1.9322472e-06 -2.873529e-06 -0.0065458692 0 17810800 -0.0065458717 -0.0065458717 7.6886301e-07 3.2217435e-06 1.8888151e-06 -2.8039696e-06 -0.0065458717 0 17810900 -0.0065458741 -0.0065458741 7.5305989e-07 3.1493875e-06 1.8466882e-06 -2.7368961e-06 -0.0065458741 0 17811000 -0.0065458765 -0.0065458765 7.3761701e-07 3.0792269e-06 1.8058224e-06 -2.6721982e-06 -0.0065458765 0 17811100 -0.0065458788 -0.0065458788 7.2252968e-07 3.0111855e-06 1.7661749e-06 -2.6097714e-06 -0.0065458788 0 17811200 -0.0065458811 -0.0065458811 7.0779283e-07 2.9451903e-06 1.7277048e-06 -2.5495166e-06 -0.0065458811 0 17811300 -0.0065458833 -0.0065458833 6.9340114e-07 2.8811707e-06 1.6903724e-06 -2.4913397e-06 -0.0065458833 0 17811400 -0.0065458855 -0.0065458855 6.7934906e-07 2.819059e-06 1.6541396e-06 -2.4351513e-06 -0.0065458855 0 17811500 -0.0065458876 -0.0065458876 6.6563083e-07 2.7587898e-06 1.6189695e-06 -2.3808668e-06 -0.0065458876 0 17811600 -0.0065458897 -0.0065458897 6.522405e-07 2.7003004e-06 1.5848266e-06 -2.3284055e-06 -0.0065458897 0 17811700 -0.0065458918 -0.0065458918 6.3917203e-07 2.6435302e-06 1.5516768e-06 -2.277691e-06 -0.0065458918 0 17811800 -0.0065458938 -0.0065458938 6.2641923e-07 2.5884211e-06 1.519487e-06 -2.2286504e-06 -0.0065458938 0 17811900 -0.0065458957 -0.0065458957 6.1397588e-07 2.5349167e-06 1.4882255e-06 -2.1812146e-06 -0.0065458957 0 17812000 -0.0065458976 -0.0065458976 6.0183564e-07 2.4829632e-06 1.4578614e-06 -2.1353177e-06 -0.0065458976 0 17812100 -0.0065458995 -0.0065458995 5.8999221e-07 2.4325084e-06 1.4283653e-06 -2.0908971e-06 -0.0065458995 0 17812200 -0.0065459014 -0.0065459014 5.7843922e-07 2.3835022e-06 1.3997085e-06 -2.0478931e-06 -0.0065459014 0 17812300 -0.0065459032 -0.0065459032 5.6717032e-07 2.3358963e-06 1.3718636e-06 -2.006249e-06 -0.0065459032 0 17812400 -0.006545905 -0.006545905 5.5617918e-07 2.2896441e-06 1.344804e-06 -1.9659105e-06 -0.006545905 0 17812500 -0.0065459067 -0.0065459067 5.4545951e-07 2.2447008e-06 1.318504e-06 -1.9268262e-06 -0.0065459067 0 17812600 -0.0065459084 -0.0065459084 5.3500503e-07 2.2010231e-06 1.2929389e-06 -1.8889469e-06 -0.0065459084 0 17812700 -0.0065459101 -0.0065459101 5.2480953e-07 2.1585693e-06 1.2680849e-06 -1.8522256e-06 -0.0065459101 0 17812800 -0.0065459118 -0.0065459118 5.1486687e-07 2.1172993e-06 1.2439189e-06 -1.8166176e-06 -0.0065459118 0 17812900 -0.0065459134 -0.0065459134 5.0517097e-07 2.0771743e-06 1.2204188e-06 -1.7820802e-06 -0.0065459134 0 17813000 -0.006545915 -0.006545915 4.9571584e-07 2.038157e-06 1.1975632e-06 -1.7485727e-06 -0.006545915 0 17813100 -0.0065459166 -0.0065459166 4.8649556e-07 2.0002114e-06 1.1753313e-06 -1.716056e-06 -0.0065459166 0 17813200 -0.0065459181 -0.0065459181 4.775043e-07 1.9633028e-06 1.1537031e-06 -1.6844931e-06 -0.0065459181 0 17813300 -0.0065459197 -0.0065459197 4.6873632e-07 1.9273977e-06 1.1326595e-06 -1.6538483e-06 -0.0065459197 0 17813400 -0.0065459212 -0.0065459212 4.6018601e-07 1.8924638e-06 1.1121819e-06 -1.6240877e-06 -0.0065459212 0 17813500 -0.0065459227 -0.0065459227 4.518478e-07 1.85847e-06 1.0922521e-06 -1.5951787e-06 -0.0065459227 0 17813600 -0.0065459241 -0.0065459241 4.4371628e-07 1.8253861e-06 1.0728531e-06 -1.5670904e-06 -0.0065459241 0 17813700 -0.0065459256 -0.0065459256 4.3578612e-07 1.7931833e-06 1.053968e-06 -1.5397929e-06 -0.0065459256 0 17813800 -0.006545927 -0.006545927 4.2805208e-07 1.7618335e-06 1.0355806e-06 -1.5132579e-06 -0.006545927 0 17813900 -0.0065459284 -0.0065459284 4.2050908e-07 1.7313098e-06 1.0176754e-06 -1.487458e-06 -0.0065459284 0 17814000 -0.0065459298 -0.0065459298 4.1315209e-07 1.7015861e-06 1.0002373e-06 -1.4623671e-06 -0.0065459298 0 17814100 -0.0065459311 -0.0065459311 4.0597622e-07 1.6726372e-06 9.8325182e-07 -1.4379603e-06 -0.0065459311 0 17814200 -0.0065459325 -0.0065459325 3.9897669e-07 1.6444389e-06 9.6670483e-07 -1.4142137e-06 -0.0065459325 0 17814300 -0.0065459338 -0.0065459338 3.9214883e-07 1.6169678e-06 9.5058278e-07 -1.3911041e-06 -0.0065459338 0 17814400 -0.0065459351 -0.0065459351 3.8548804e-07 1.5902012e-06 9.3487256e-07 -1.3686097e-06 -0.0065459351 0 17814500 -0.0065459364 -0.0065459364 3.789899e-07 1.5641174e-06 9.1956154e-07 -1.3467092e-06 -0.0065459364 0 17814600 -0.0065459376 -0.0065459376 3.7265002e-07 1.5386952e-06 9.0463745e-07 -1.3253825e-06 -0.0065459376 0 17814700 -0.0065459389 -0.0065459389 3.6646418e-07 1.5139142e-06 8.900885e-07 -1.3046102e-06 -0.0065459389 0 17814800 -0.0065459401 -0.0065459401 3.6042823e-07 1.4897549e-06 8.7590326e-07 -1.2843735e-06 -0.0065459401 0 17814900 -0.0065459414 -0.0065459414 3.5453812e-07 1.4661982e-06 8.6207069e-07 -1.2646545e-06 -0.0065459414 0 17815000 -0.0065459426 -0.0065459426 3.4878993e-07 1.4432257e-06 8.4858014e-07 -1.2454361e-06 -0.0065459426 0 17815100 -0.0065459438 -0.0065459438 3.4317982e-07 1.4208198e-06 8.354213e-07 -1.2267016e-06 -0.0065459438 0 17815200 -0.0065459449 -0.0065459449 3.3770405e-07 1.3989633e-06 8.2258421e-07 -1.2084354e-06 -0.0065459449 0 17815300 -0.0065459461 -0.0065459461 3.3235897e-07 1.3776397e-06 8.1005923e-07 -1.190622e-06 -0.0065459461 0 17815400 -0.0065459473 -0.0065459473 3.2714106e-07 1.3568329e-06 7.9783705e-07 -1.1732468e-06 -0.0065459473 0 17815500 -0.0065459484 -0.0065459484 3.2204686e-07 1.3365277e-06 7.8590869e-07 -1.1562958e-06 -0.0065459484 0 17815600 -0.0065459495 -0.0065459495 3.1707301e-07 1.3167088e-06 7.7426543e-07 -1.1397552e-06 -0.0065459495 0 17815700 -0.0065459506 -0.0065459506 3.1221624e-07 1.2973621e-06 7.6289886e-07 -1.1236123e-06 -0.0065459506 0 17815800 -0.0065459517 -0.0065459517 3.0747338e-07 1.2784735e-06 7.5180086e-07 -1.1078542e-06 -0.0065459517 0 17815900 -0.0065459528 -0.0065459528 3.0284133e-07 1.2600295e-06 7.4096355e-07 -1.092469e-06 -0.0065459528 0 17816000 -0.0065459539 -0.0065459539 2.983171e-07 1.242017e-06 7.3037932e-07 -1.0774451e-06 -0.0065459539 0 17816100 -0.006545955 -0.006545955 2.9389774e-07 1.2244236e-06 7.2004081e-07 -1.0627712e-06 -0.006545955 0 17816200 -0.006545956 -0.006545956 2.8958043e-07 1.2072369e-06 7.099409e-07 -1.0484365e-06 -0.006545956 0 17816300 -0.0065459571 -0.0065459571 2.8536238e-07 1.1904451e-06 7.000727e-07 -1.0344307e-06 -0.0065459571 0 17816400 -0.0065459581 -0.0065459581 2.8124093e-07 1.174037e-06 6.9042956e-07 -1.0207437e-06 -0.0065459581 0 17816500 -0.0065459591 -0.0065459591 2.7721345e-07 1.1580013e-06 6.81005e-07 -1.007366e-06 -0.0065459591 0 17816600 -0.0065459601 -0.0065459601 2.732774e-07 1.1423275e-06 6.7179281e-07 -9.9428813e-07 -0.0065459601 0 17816700 -0.0065459611 -0.0065459611 2.6943031e-07 1.1270052e-06 6.6278694e-07 -9.8150123e-07 -0.0065459611 0 17816800 -0.0065459621 -0.0065459621 2.656698e-07 1.1120245e-06 6.5398155e-07 -9.6899661e-07 -0.0065459621 0 17816900 -0.0065459631 -0.0065459631 2.6199352e-07 1.0973755e-06 6.4537098e-07 -9.5676595e-07 -0.0065459631 0 17817000 -0.0065459641 -0.0065459641 2.5839921e-07 1.0830491e-06 6.3694974e-07 -9.4480121e-07 -0.0065459641 0 17817100 -0.006545965 -0.006545965 2.5488467e-07 1.0690361e-06 6.2871255e-07 -9.3309462e-07 -0.006545965 0 17817176 -0.0065459658 -0.0065459658 2.5226566e-07 1.0585904e-06 6.2257222e-07 -9.2436563e-07 -0.0065459658 0 Loop time of 43.605 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654568803772 -0.00654596574258 -0.00654596575206 Force two-norm initial, final = 4.04689e-05 3.07899e-06 Force max component initial, final = 3.84553e-05 7.41552e-07 Final line search alpha, max atom move = 1 7.41552e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80734 | 0.80734 | 0.80734 | 0.0 | 1.85 Output | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Modify | 0.088447 | 0.088447 | 0.088447 | 0.0 | 0.20 Other | | 3.211 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17817176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17817176 -0.0065433647 -0.0065433647 0.0036618475 -0.0023239109 0.0011934451 0.012116008 -0.0065433647 0 17817200 -0.0065433727 -0.0065433727 0.00011979849 -0.00094635319 -0.00011051716 0.0014162658 -0.0065433727 0 17817300 -0.0065433798 -0.0065433798 1.5158639e-06 6.2865701e-06 4.6046035e-06 -6.3435819e-06 -0.0065433798 0 17817400 -0.0065433864 -0.0065433864 1.4868058e-06 7.4595031e-06 3.6369991e-06 -6.6360846e-06 -0.0065433864 0 17817500 -0.0065433928 -0.0065433928 1.459483e-06 7.2540426e-06 3.5349071e-06 -6.4105007e-06 -0.0065433928 0 17817600 -0.0065433989 -0.0065433989 1.4321546e-06 7.0525971e-06 3.4390921e-06 -6.1952254e-06 -0.0065433989 0 17817700 -0.0065434047 -0.0065434047 1.4048833e-06 6.8580744e-06 3.3464321e-06 -5.9898567e-06 -0.0065434047 0 17817800 -0.0065434103 -0.0065434103 1.3777252e-06 6.6702176e-06 3.2568081e-06 -5.79385e-06 -0.0065434103 0 17817900 -0.0065434157 -0.0065434157 1.3507303e-06 6.4887719e-06 3.1701132e-06 -5.6066942e-06 -0.0065434157 0 17818000 -0.0065434208 -0.0065434208 1.3239427e-06 6.3134937e-06 3.0862447e-06 -5.4279102e-06 -0.0065434208 0 17818100 -0.0065434258 -0.0065434258 1.2974014e-06 6.144149e-06 3.0051033e-06 -5.2570481e-06 -0.0065434258 0 17818200 -0.0065434305 -0.0065434305 1.2711405e-06 5.9805136e-06 2.9265936e-06 -5.0936857e-06 -0.0065434305 0 17818300 -0.0065434351 -0.0065434351 1.24519e-06 5.8223728e-06 2.8506232e-06 -4.9374261e-06 -0.0065434351 0 17818400 -0.0065434396 -0.0065434396 1.2195757e-06 5.6695204e-06 2.7771033e-06 -4.7878966e-06 -0.0065434396 0 17818500 -0.0065434438 -0.0065434438 1.1943201e-06 5.5217586e-06 2.7059483e-06 -4.6447466e-06 -0.0065434438 0 17818600 -0.006543448 -0.006543448 1.1694423e-06 5.378898e-06 2.6370756e-06 -4.5076468e-06 -0.006543448 0 17818700 -0.0065434519 -0.0065434519 1.1449584e-06 5.2407565e-06 2.5704056e-06 -4.3762869e-06 -0.0065434519 0 17818800 -0.0065434558 -0.0065434558 1.120882e-06 5.1071595e-06 2.5058614e-06 -4.250375e-06 -0.0065434558 0 17818900 -0.0065434595 -0.0065434595 1.0972241e-06 4.9779394e-06 2.4433692e-06 -4.1296364e-06 -0.0065434595 0 17819000 -0.0065434631 -0.0065434631 1.0739936e-06 4.8529354e-06 2.3828575e-06 -4.0138121e-06 -0.0065434631 0 17819100 -0.0065434666 -0.0065434666 1.0511976e-06 4.7319931e-06 2.3242578e-06 -3.9026582e-06 -0.0065434666 0 17819200 -0.00654347 -0.00654347 1.028841e-06 4.614964e-06 2.2675036e-06 -3.7959446e-06 -0.00654347 0 17819300 -0.0065434733 -0.0065434733 1.0069275e-06 4.5017059e-06 2.2125311e-06 -3.6934545e-06 -0.0065434733 0 17819400 -0.0065434765 -0.0065434765 9.8545925e-07 4.3920819e-06 2.1592788e-06 -3.594983e-06 -0.0065434765 0 17819500 -0.0065434796 -0.0065434796 9.6443697e-07 4.2859606e-06 2.1076873e-06 -3.500337e-06 -0.0065434796 0 17819600 -0.0065434826 -0.0065434826 9.4386037e-07 4.1832158e-06 2.0576994e-06 -3.4093341e-06 -0.0065434826 0 17819700 -0.0065434855 -0.0065434855 9.2372809e-07 4.0837262e-06 2.0092598e-06 -3.3218018e-06 -0.0065434855 0 17819800 -0.0065434884 -0.0065434884 9.0403785e-07 3.9873752e-06 1.9623156e-06 -3.2375773e-06 -0.0065434884 0 17819900 -0.0065434911 -0.0065434911 8.8478656e-07 3.8940508e-06 1.9168153e-06 -3.1565064e-06 -0.0065434911 0 17820000 -0.0065434938 -0.0065434938 8.6597042e-07 3.8036453e-06 1.8727096e-06 -3.0784437e-06 -0.0065434938 0 17820100 -0.0065434965 -0.0065434965 8.4758499e-07 3.7160551e-06 1.8299509e-06 -3.0032511e-06 -0.0065434965 0 17820200 -0.0065434991 -0.0065434991 8.2962527e-07 3.6311808e-06 1.7884933e-06 -2.9307983e-06 -0.0065434991 0 17820300 -0.0065435016 -0.0065435016 8.120858e-07 3.5489265e-06 1.7482924e-06 -2.8609616e-06 -0.0065435016 0 17820400 -0.0065435041 -0.0065435041 7.9496068e-07 3.4692003e-06 1.7093057e-06 -2.7936239e-06 -0.0065435041 0 17820500 -0.0065435065 -0.0065435065 7.7824367e-07 3.3919136e-06 1.6714919e-06 -2.7286745e-06 -0.0065435065 0 17820600 -0.0065435088 -0.0065435088 7.6192822e-07 3.3169812e-06 1.6348114e-06 -2.6660079e-06 -0.0065435088 0 17820700 -0.0065435111 -0.0065435111 7.4600752e-07 3.2443212e-06 1.5992259e-06 -2.6055246e-06 -0.0065435111 0 17820800 -0.0065435134 -0.0065435134 7.3047455e-07 3.1738548e-06 1.5646986e-06 -2.5471298e-06 -0.0065435134 0 17820900 -0.0065435156 -0.0065435156 7.1532212e-07 3.1055061e-06 1.5311939e-06 -2.4907336e-06 -0.0065435156 0 17821000 -0.0065435177 -0.0065435177 7.0054291e-07 3.0392021e-06 1.4986775e-06 -2.4362508e-06 -0.0065435177 0 17821100 -0.0065435198 -0.0065435198 6.8612949e-07 2.9748724e-06 1.4671163e-06 -2.3836003e-06 -0.0065435198 0 17821200 -0.0065435219 -0.0065435219 6.7207437e-07 2.9124496e-06 1.4364785e-06 -2.332705e-06 -0.0065435219 0 17821300 -0.006543524 -0.006543524 6.5836997e-07 2.8518685e-06 1.4067333e-06 -2.2834918e-06 -0.006543524 0 17821400 -0.006543526 -0.006543526 6.4500875e-07 2.7930663e-06 1.377851e-06 -2.235891e-06 -0.006543526 0 17821500 -0.0065435279 -0.0065435279 6.3198311e-07 2.7359827e-06 1.349803e-06 -2.1898364e-06 -0.0065435279 0 17821600 -0.0065435299 -0.0065435299 6.192855e-07 2.6805597e-06 1.3225617e-06 -2.1452649e-06 -0.0065435299 0 17821700 -0.0065435318 -0.0065435318 6.0690839e-07 2.6267411e-06 1.2961006e-06 -2.1021165e-06 -0.0065435318 0 17821800 -0.0065435336 -0.0065435336 5.9484431e-07 2.5744731e-06 1.2703939e-06 -2.060334e-06 -0.0065435336 0 17821900 -0.0065435355 -0.0065435355 5.8308583e-07 2.5237037e-06 1.2454169e-06 -2.019863e-06 -0.0065435355 0 17822000 -0.0065435373 -0.0065435373 5.7162562e-07 2.4743829e-06 1.2211456e-06 -1.9806516e-06 -0.0065435373 0 17822100 -0.006543539 -0.006543539 5.604564e-07 2.4264624e-06 1.1975571e-06 -1.9426503e-06 -0.006543539 0 17822200 -0.0065435408 -0.0065435408 5.4957101e-07 2.3798958e-06 1.1746291e-06 -1.9058119e-06 -0.0065435408 0 17822300 -0.0065435425 -0.0065435425 5.3896238e-07 2.3346384e-06 1.1523401e-06 -1.8700913e-06 -0.0065435425 0 17822400 -0.0065435442 -0.0065435442 5.2862353e-07 2.2906469e-06 1.1306694e-06 -1.8354456e-06 -0.0065435442 0 17822500 -0.0065435459 -0.0065435459 5.1854763e-07 2.2478797e-06 1.109597e-06 -1.8018339e-06 -0.0065435459 0 17822600 -0.0065435475 -0.0065435475 5.0872795e-07 2.2062969e-06 1.0891037e-06 -1.7692168e-06 -0.0065435475 0 17822700 -0.0065435491 -0.0065435491 4.9915784e-07 2.1658596e-06 1.0691708e-06 -1.7375569e-06 -0.0065435491 0 17822800 -0.0065435507 -0.0065435507 4.8983084e-07 2.1265307e-06 1.0497804e-06 -1.7068186e-06 -0.0065435507 0 17822900 -0.0065435523 -0.0065435523 4.8074057e-07 2.0882742e-06 1.0309152e-06 -1.6769677e-06 -0.0065435523 0 17823000 -0.0065435538 -0.0065435538 4.7188079e-07 2.0510554e-06 1.0125583e-06 -1.6479713e-06 -0.0065435538 0 17823100 -0.0065435554 -0.0065435554 4.6324541e-07 2.0148409e-06 9.9469371e-07 -1.6197984e-06 -0.0065435554 0 17823200 -0.0065435569 -0.0065435569 4.5482845e-07 1.9795985e-06 9.7730575e-07 -1.5924189e-06 -0.0065435569 0 17823300 -0.0065435584 -0.0065435584 4.4662406e-07 1.945297e-06 9.6037937e-07 -1.5658042e-06 -0.0065435584 0 17823400 -0.0065435598 -0.0065435598 4.3862654e-07 1.9119065e-06 9.4390005e-07 -1.5399269e-06 -0.0065435598 0 17823500 -0.0065435613 -0.0065435613 4.3083031e-07 1.879398e-06 9.2785372e-07 -1.5147608e-06 -0.0065435613 0 17823600 -0.0065435627 -0.0065435627 4.2322991e-07 1.8477435e-06 9.1222685e-07 -1.4902806e-06 -0.0065435627 0 17823700 -0.0065435641 -0.0065435641 4.1582003e-07 1.8169162e-06 8.9700633e-07 -1.4664624e-06 -0.0065435641 0 17823800 -0.0065435655 -0.0065435655 4.0859547e-07 1.7868899e-06 8.8217952e-07 -1.443283e-06 -0.0065435655 0 17823900 -0.0065435669 -0.0065435669 4.0155119e-07 1.7576397e-06 8.6773421e-07 -1.4207203e-06 -0.0065435669 0 17824000 -0.0065435683 -0.0065435683 3.9468223e-07 1.7291411e-06 8.536586e-07 -1.398753e-06 -0.0065435683 0 17824100 -0.0065435696 -0.0065435696 3.8798381e-07 1.7013709e-06 8.3994128e-07 -1.3773608e-06 -0.0065435696 0 17824200 -0.006543571 -0.006543571 3.8145122e-07 1.6743065e-06 8.2657126e-07 -1.3565241e-06 -0.006543571 0 17824300 -0.0065435723 -0.0065435723 3.750799e-07 1.647926e-06 8.1353789e-07 -1.3362242e-06 -0.0065435723 0 17824400 -0.0065435736 -0.0065435736 3.6886541e-07 1.6222084e-06 8.008309e-07 -1.316443e-06 -0.0065435736 0 17824500 -0.0065435749 -0.0065435749 3.6280343e-07 1.5971333e-06 7.8844034e-07 -1.2971633e-06 -0.0065435749 0 17824600 -0.0065435762 -0.0065435762 3.5688974e-07 1.572681e-06 7.7635664e-07 -1.2783684e-06 -0.0065435762 0 17824700 -0.0065435774 -0.0065435774 3.5112024e-07 1.5488327e-06 7.645705e-07 -1.2600425e-06 -0.0065435774 0 17824800 -0.0065435787 -0.0065435787 3.4549095e-07 1.5255699e-06 7.5307297e-07 -1.2421701e-06 -0.0065435787 0 17824900 -0.0065435799 -0.0065435799 3.3999798e-07 1.502875e-06 7.4185539e-07 -1.2247365e-06 -0.0065435799 0 17825000 -0.0065435812 -0.0065435812 3.3463756e-07 1.4807308e-06 7.3090936e-07 -1.2077275e-06 -0.0065435812 0 17825100 -0.0065435824 -0.0065435824 3.2940604e-07 1.4591209e-06 7.2022681e-07 -1.1911295e-06 -0.0065435824 0 17825200 -0.0065435836 -0.0065435836 3.2429983e-07 1.4380291e-06 7.0979989e-07 -1.1749295e-06 -0.0065435836 0 17825300 -0.0065435848 -0.0065435848 3.1931548e-07 1.4174401e-06 6.9962103e-07 -1.1591147e-06 -0.0065435848 0 17825400 -0.0065435859 -0.0065435859 3.1444961e-07 1.397339e-06 6.8968292e-07 -1.1436731e-06 -0.0065435859 0 17825500 -0.0065435871 -0.0065435871 3.0969895e-07 1.3777113e-06 6.7997849e-07 -1.1285929e-06 -0.0065435871 0 17825600 -0.0065435882 -0.0065435882 3.0506031e-07 1.3585431e-06 6.7050088e-07 -1.113863e-06 -0.0065435882 0 17825700 -0.0065435894 -0.0065435894 3.0053062e-07 1.3398208e-06 6.6124347e-07 -1.0994724e-06 -0.0065435894 0 17825800 -0.0065435905 -0.0065435905 2.9610686e-07 1.3215315e-06 6.5219987e-07 -1.0854108e-06 -0.0065435905 0 17825900 -0.0065435916 -0.0065435916 2.9178611e-07 1.3036625e-06 6.4336388e-07 -1.0716681e-06 -0.0065435916 0 17826000 -0.0065435927 -0.0065435927 2.8756554e-07 1.2862017e-06 6.3472948e-07 -1.0582345e-06 -0.0065435927 0 17826100 -0.0065435938 -0.0065435938 2.834424e-07 1.2691371e-06 6.2629092e-07 -1.0451009e-06 -0.0065435938 0 17826200 -0.0065435949 -0.0065435949 2.7941401e-07 1.2524575e-06 6.1804255e-07 -1.0322581e-06 -0.0065435949 0 17826300 -0.006543596 -0.006543596 2.7547777e-07 1.2361518e-06 6.0997895e-07 -1.0196975e-06 -0.006543596 0 17826400 -0.0065435971 -0.0065435971 2.7163117e-07 1.2202093e-06 6.0209487e-07 -1.0074107e-06 -0.0065435971 0 17826500 -0.0065435981 -0.0065435981 2.6787176e-07 1.2046197e-06 5.9438523e-07 -9.9538965e-07 -0.0065435981 0 17826600 -0.0065435992 -0.0065435992 2.6419716e-07 1.189373e-06 5.868451e-07 -9.8362659e-07 -0.0065435992 0 17826700 -0.0065436002 -0.0065436002 2.6060505e-07 1.1744594e-06 5.7946972e-07 -9.7211398e-07 -0.0065436002 0 17826800 -0.0065436013 -0.0065436013 2.570932e-07 1.1598697e-06 5.7225447e-07 -9.6084458e-07 -0.0065436013 0 17826900 -0.0065436023 -0.0065436023 2.5365944e-07 1.1455948e-06 5.651949e-07 -9.4981137e-07 -0.0065436023 0 17827000 -0.0065436033 -0.0065436033 2.5030164e-07 1.1316259e-06 5.5828667e-07 -9.390076e-07 -0.0065436033 0 17827100 -0.0065436043 -0.0065436043 2.4701776e-07 1.1179544e-06 5.515256e-07 -9.2842675e-07 -0.0065436043 0 17827176 -0.0065436051 -0.0065436051 2.4457022e-07 1.107758e-06 5.4648312e-07 -9.205305e-07 -0.0065436051 0 Loop time of 43.7291 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654336465354 -0.00654360506446 -0.00654360507442 Force two-norm initial, final = 3.38862e-05 3.15568e-06 Force max component initial, final = 3.20481e-05 7.27777e-07 Final line search alpha, max atom move = 1 7.27777e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.824 | 39.824 | 39.824 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92246 | 0.92246 | 0.92246 | 0.0 | 2.11 Output | 0.057038 | 0.057038 | 0.057038 | 0.0 | 0.13 Modify | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.07 Other | | 2.894 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17827176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17827176 -0.0065415096 -0.0065415096 0.0029914053 -0.0018026574 0.00086733992 0.0099095333 -0.0065415096 0 17827200 -0.0065415149 -0.0065415149 9.8230865e-05 -0.00074665665 -0.00011647949 0.0011578287 -0.0065415149 0 17827300 -0.0065415199 -0.0065415199 1.3793273e-06 5.5181552e-06 3.4888653e-06 -4.8690387e-06 -0.0065415199 0 17827400 -0.0065415245 -0.0065415245 1.3493674e-06 6.3978511e-06 2.781225e-06 -5.130974e-06 -0.0065415245 0 17827500 -0.006541529 -0.006541529 1.3211089e-06 6.2287151e-06 2.7062566e-06 -4.9716449e-06 -0.006541529 0 17827600 -0.0065415333 -0.0065415333 1.2932432e-06 6.0629624e-06 2.6358915e-06 -4.8191245e-06 -0.0065415333 0 17827700 -0.0065415375 -0.0065415375 1.2657923e-06 5.902769e-06 2.5677964e-06 -4.6731886e-06 -0.0065415375 0 17827800 -0.0065415415 -0.0065415415 1.238775e-06 5.7479328e-06 2.5018866e-06 -4.5334945e-06 -0.0065415415 0 17827900 -0.0065415454 -0.0065415454 1.2122069e-06 5.5982542e-06 2.4380864e-06 -4.39972e-06 -0.0065415454 0 17828000 -0.0065415491 -0.0065415491 1.1861009e-06 5.4535414e-06 2.3763229e-06 -4.2715617e-06 -0.0065415491 0 17828100 -0.0065415528 -0.0065415528 1.1604674e-06 5.3136105e-06 2.3165258e-06 -4.1487341e-06 -0.0065415528 0 17828200 -0.0065415563 -0.0065415563 1.1353146e-06 5.1782848e-06 2.2586274e-06 -4.0309683e-06 -0.0065415563 0 17828300 -0.0065415597 -0.0065415597 1.1106487e-06 5.0473949e-06 2.2025621e-06 -3.9180111e-06 -0.0065415597 0 17828400 -0.0065415629 -0.0065415629 1.0864738e-06 4.9207781e-06 2.1482668e-06 -3.8096236e-06 -0.0065415629 0 17828500 -0.0065415661 -0.0065415661 1.0627926e-06 4.7982781e-06 2.0956807e-06 -3.7055809e-06 -0.0065415661 0 17828600 -0.0065415692 -0.0065415692 1.0396065e-06 4.6797449e-06 2.044745e-06 -3.6056706e-06 -0.0065415692 0 17828700 -0.0065415722 -0.0065415722 1.0169151e-06 4.5650344e-06 1.9954031e-06 -3.5096923e-06 -0.0065415722 0 17828800 -0.0065415752 -0.0065415752 9.9471718e-07 4.4540081e-06 1.9476003e-06 -3.4174569e-06 -0.0065415752 0 17828900 -0.006541578 -0.006541578 9.7301043e-07 4.346533e-06 1.9012841e-06 -3.3287858e-06 -0.006541578 0 17829000 -0.0065415808 -0.0065415808 9.5179152e-07 4.2424814e-06 1.8564034e-06 -3.2435102e-06 -0.0065415808 0 17829100 -0.0065415835 -0.0065415835 9.3105636e-07 4.1417304e-06 1.8129094e-06 -3.1614707e-06 -0.0065415835 0 17829200 -0.0065415861 -0.0065415861 9.1080012e-07 4.0441621e-06 1.7707547e-06 -3.0825164e-06 -0.0065415861 0 17829300 -0.0065415887 -0.0065415887 8.910173e-07 3.9496628e-06 1.7298938e-06 -3.0065048e-06 -0.0065415887 0 17829400 -0.0065415912 -0.0065415912 8.7170192e-07 3.8581237e-06 1.6902827e-06 -2.9333007e-06 -0.0065415912 0 17829500 -0.0065415936 -0.0065415936 8.5284746e-07 3.7694398e-06 1.651879e-06 -2.8627764e-06 -0.0065415936 0 17829600 -0.006541596 -0.006541596 8.3444702e-07 3.6835103e-06 1.6146418e-06 -2.794811e-06 -0.006541596 0 17829700 -0.0065415983 -0.0065415983 8.1649333e-07 3.6002382e-06 1.5785315e-06 -2.7292897e-06 -0.0065415983 0 17829800 -0.0065416006 -0.0065416006 7.9897885e-07 3.5195302e-06 1.5435103e-06 -2.6661039e-06 -0.0065416006 0 17829900 -0.0065416029 -0.0065416029 7.8189578e-07 3.4412966e-06 1.5095413e-06 -2.6051506e-06 -0.0065416029 0 17830000 -0.0065416051 -0.0065416051 7.6523612e-07 3.3654511e-06 1.4765892e-06 -2.546332e-06 -0.0065416051 0 17830100 -0.0065416072 -0.0065416072 7.4899171e-07 3.2919107e-06 1.4446198e-06 -2.4895554e-06 -0.0065416072 0 17830200 -0.0065416093 -0.0065416093 7.3315427e-07 3.2205954e-06 1.4136003e-06 -2.4347329e-06 -0.0065416093 0 17830300 -0.0065416114 -0.0065416114 7.1771544e-07 3.1514283e-06 1.3834987e-06 -2.3817807e-06 -0.0065416114 0 17830400 -0.0065416134 -0.0065416134 7.0266681e-07 3.0843354e-06 1.3542845e-06 -2.3306195e-06 -0.0065416134 0 17830500 -0.0065416154 -0.0065416154 6.879999e-07 3.0192455e-06 1.3259282e-06 -2.281174e-06 -0.0065416154 0 17830600 -0.0065416173 -0.0065416173 6.7370628e-07 2.9560899e-06 1.2984011e-06 -2.2333722e-06 -0.0065416173 0 17830700 -0.0065416192 -0.0065416192 6.5977749e-07 2.8948027e-06 1.2716759e-06 -2.1871461e-06 -0.0065416192 0 17830800 -0.0065416211 -0.0065416211 6.4620512e-07 2.8353202e-06 1.2457259e-06 -2.1424307e-06 -0.0065416211 0 17830900 -0.006541623 -0.006541623 6.3298082e-07 2.7775812e-06 1.2205255e-06 -2.0991642e-06 -0.006541623 0 17831000 -0.0065416248 -0.0065416248 6.2009627e-07 2.7215267e-06 1.1960501e-06 -2.0572879e-06 -0.0065416248 0 17831100 -0.0065416266 -0.0065416266 6.075433e-07 2.6671e-06 1.1722757e-06 -2.0167458e-06 -0.0065416266 0 17831200 -0.0065416284 -0.0065416284 5.9531378e-07 2.6142462e-06 1.1491795e-06 -1.9774844e-06 -0.0065416284 0 17831300 -0.0065416301 -0.0065416301 5.8339966e-07 2.5629128e-06 1.1267392e-06 -1.939453e-06 -0.0065416301 0 17831400 -0.0065416318 -0.0065416318 5.7179306e-07 2.5130489e-06 1.1049333e-06 -1.902603e-06 -0.0065416318 0 17831500 -0.0065416335 -0.0065416335 5.6048618e-07 2.4646056e-06 1.0837413e-06 -1.8668883e-06 -0.0065416335 0 17831600 -0.0065416352 -0.0065416352 5.4947136e-07 2.4175357e-06 1.0631432e-06 -1.8322648e-06 -0.0065416352 0 17831700 -0.0065416368 -0.0065416368 5.3874106e-07 2.3717937e-06 1.0431196e-06 -1.7986902e-06 -0.0065416368 0 17831800 -0.0065416384 -0.0065416384 5.2828788e-07 2.327336e-06 1.0236522e-06 -1.7661245e-06 -0.0065416384 0 17831900 -0.00654164 -0.00654164 5.1810456e-07 2.2841202e-06 1.0047228e-06 -1.7345293e-06 -0.00654164 0 17832000 -0.0065416416 -0.0065416416 5.0818398e-07 2.2421056e-06 9.8631429e-07 -1.7038679e-06 -0.0065416416 0 17832100 -0.0065416431 -0.0065416431 4.9851917e-07 2.201253e-06 9.6840985e-07 -1.6741053e-06 -0.0065416431 0 17832200 -0.0065416447 -0.0065416447 4.8910328e-07 2.1615245e-06 9.5099336e-07 -1.645208e-06 -0.0065416447 0 17832300 -0.0065416462 -0.0065416462 4.7992965e-07 2.1228837e-06 9.3404929e-07 -1.617144e-06 -0.0065416462 0 17832400 -0.0065416477 -0.0065416477 4.7099173e-07 2.0852953e-06 9.1756257e-07 -1.5898827e-06 -0.0065416477 0 17832500 -0.0065416491 -0.0065416491 4.6228313e-07 2.0487254e-06 9.0151869e-07 -1.5633947e-06 -0.0065416491 0 17832600 -0.0065416506 -0.0065416506 4.5379763e-07 2.0131412e-06 8.8590367e-07 -1.537652e-06 -0.0065416506 0 17832700 -0.006541652 -0.006541652 4.4552911e-07 1.9785113e-06 8.7070391e-07 -1.5126279e-06 -0.006541652 0 17832800 -0.0065416535 -0.0065416535 4.3747163e-07 1.944805e-06 8.5590639e-07 -1.4882965e-06 -0.0065416535 0 17832900 -0.0065416549 -0.0065416549 4.296194e-07 1.911993e-06 8.4149848e-07 -1.4646333e-06 -0.0065416549 0 17833000 -0.0065416563 -0.0065416563 4.2196676e-07 1.8800469e-06 8.2746797e-07 -1.4416146e-06 -0.0065416563 0 17833100 -0.0065416576 -0.0065416576 4.1450818e-07 1.8489393e-06 8.138031e-07 -1.4192179e-06 -0.0065416576 0 17833200 -0.006541659 -0.006541659 4.0723829e-07 1.8186439e-06 8.0049249e-07 -1.3974215e-06 -0.006541659 0 17833300 -0.0065416603 -0.0065416603 4.0015187e-07 1.789135e-06 7.8752516e-07 -1.3762046e-06 -0.0065416603 0 17833400 -0.0065416617 -0.0065416617 3.9324379e-07 1.7603881e-06 7.7489047e-07 -1.3555472e-06 -0.0065416617 0 17833500 -0.006541663 -0.006541663 3.8650911e-07 1.7323794e-06 7.625782e-07 -1.3354303e-06 -0.006541663 0 17833600 -0.0065416643 -0.0065416643 3.7994297e-07 1.7050859e-06 7.5057843e-07 -1.3158354e-06 -0.0065416643 0 17833700 -0.0065416656 -0.0065416656 3.735407e-07 1.6784855e-06 7.3888158e-07 -1.296745e-06 -0.0065416656 0 17833800 -0.0065416668 -0.0065416668 3.6729769e-07 1.6525568e-06 7.2747839e-07 -1.2781421e-06 -0.0065416668 0 17833900 -0.0065416681 -0.0065416681 3.6120951e-07 1.627279e-06 7.1635994e-07 -1.2600105e-06 -0.0065416681 0 17834000 -0.0065416694 -0.0065416694 3.5527181e-07 1.6026324e-06 7.0551758e-07 -1.2423345e-06 -0.0065416694 0 17834100 -0.0065416706 -0.0065416706 3.494804e-07 1.5785974e-06 6.9494296e-07 -1.2250992e-06 -0.0065416706 0 17834200 -0.0065416718 -0.0065416718 3.4383117e-07 1.5551557e-06 6.8462801e-07 -1.2082902e-06 -0.0065416718 0 17834300 -0.006541673 -0.006541673 3.3832014e-07 1.532289e-06 6.7456491e-07 -1.1918935e-06 -0.006541673 0 17834400 -0.0065416743 -0.0065416743 3.3294346e-07 1.5099802e-06 6.6474614e-07 -1.1758959e-06 -0.0065416743 0 17834500 -0.0065416754 -0.0065416754 3.2769735e-07 1.4882122e-06 6.5516438e-07 -1.1602845e-06 -0.0065416754 0 17834600 -0.0065416766 -0.0065416766 3.2257818e-07 1.466969e-06 6.458126e-07 -1.1450471e-06 -0.0065416766 0 17834700 -0.0065416778 -0.0065416778 3.1758238e-07 1.4462348e-06 6.3668398e-07 -1.1301716e-06 -0.0065416778 0 17834800 -0.006541679 -0.006541679 3.1270652e-07 1.4259945e-06 6.2777192e-07 -1.1156468e-06 -0.006541679 0 17834900 -0.0065416801 -0.0065416801 3.0794725e-07 1.4062333e-06 6.1907005e-07 -1.1014616e-06 -0.0065416801 0 17835000 -0.0065416813 -0.0065416813 3.033013e-07 1.3869372e-06 6.1057218e-07 -1.0876055e-06 -0.0065416813 0 17835100 -0.0065416824 -0.0065416824 2.9876554e-07 1.3680924e-06 6.0227237e-07 -1.0740682e-06 -0.0065416824 0 17835200 -0.0065416835 -0.0065416835 2.9433688e-07 1.3496857e-06 5.9416485e-07 -1.0608399e-06 -0.0065416835 0 17835300 -0.0065416846 -0.0065416846 2.9001236e-07 1.3317042e-06 5.8624402e-07 -1.0479111e-06 -0.0065416846 0 17835400 -0.0065416857 -0.0065416857 2.8578907e-07 1.3141356e-06 5.7850447e-07 -1.0352729e-06 -0.0065416857 0 17835500 -0.0065416868 -0.0065416868 2.8166422e-07 1.2969679e-06 5.7094102e-07 -1.0229162e-06 -0.0065416868 0 17835600 -0.0065416879 -0.0065416879 2.7763508e-07 1.2801895e-06 5.6354857e-07 -1.0108328e-06 -0.0065416879 0 17835700 -0.006541689 -0.006541689 2.73699e-07 1.2637891e-06 5.5632224e-07 -9.9901436e-07 -0.006541689 0 17835800 -0.0065416901 -0.0065416901 2.6985342e-07 1.247756e-06 5.492573e-07 -9.8745308e-07 -0.0065416901 0 17835900 -0.0065416911 -0.0065416911 2.6609585e-07 1.2320797e-06 5.4234918e-07 -9.7614133e-07 -0.0065416911 0 17836000 -0.0065416922 -0.0065416922 2.6242384e-07 1.2167499e-06 5.355934e-07 -9.6507179e-07 -0.0065416922 0 17836100 -0.0065416932 -0.0065416932 2.5883509e-07 1.2017569e-06 5.2898571e-07 -9.5423739e-07 -0.0065416932 0 17836200 -0.0065416942 -0.0065416942 2.5532728e-07 1.1870912e-06 5.2252194e-07 -9.4363129e-07 -0.0065416942 0 17836300 -0.0065416953 -0.0065416953 2.5189821e-07 1.1727435e-06 5.1619805e-07 -9.3324692e-07 -0.0065416953 0 17836400 -0.0065416963 -0.0065416963 2.4854573e-07 1.1587049e-06 5.1001016e-07 -9.2307788e-07 -0.0065416963 0 17836500 -0.0065416973 -0.0065416973 2.4526776e-07 1.1449669e-06 5.0395448e-07 -9.1311807e-07 -0.0065416973 0 17836600 -0.0065416983 -0.0065416983 2.4206229e-07 1.131521e-06 4.9802738e-07 -9.0336152e-07 -0.0065416983 0 17836700 -0.0065416993 -0.0065416993 2.3892733e-07 1.1183592e-06 4.9222529e-07 -8.9380251e-07 -0.0065416993 0 17836800 -0.0065417003 -0.0065417003 2.3586099e-07 1.1054737e-06 4.8654481e-07 -8.8443551e-07 -0.0065417003 0 17836900 -0.0065417013 -0.0065417013 2.3286141e-07 1.0928568e-06 4.8098261e-07 -8.7525515e-07 -0.0065417013 0 17837000 -0.0065417022 -0.0065417022 2.2992681e-07 1.0805012e-06 4.7553547e-07 -8.6625627e-07 -0.0065417022 0 17837100 -0.0065417032 -0.0065417032 2.2705543e-07 1.0683999e-06 4.7020026e-07 -8.5743386e-07 -0.0065417032 0 17837176 -0.0065417039 -0.0065417039 2.2491443e-07 1.0593686e-06 4.6621852e-07 -8.5084387e-07 -0.0065417039 0 Loop time of 43.5673 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654150957202 -0.00654170392713 -0.00654170393672 Force two-norm initial, final = 2.76821e-05 3.09601e-06 Force max component initial, final = 2.62189e-05 6.79104e-07 Final line search alpha, max atom move = 1 6.79104e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98195 | 0.98195 | 0.98195 | 0.0 | 2.25 Output | 0.0033469 | 0.0033469 | 0.0033469 | 0.0 | 0.01 Modify | 0.071944 | 0.071944 | 0.071944 | 0.0 | 0.17 Other | | 3.155 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17837176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17837176 -0.0065404999 -0.0065404999 0.0017291168 -0.0013679562 0.00027853333 0.0062767732 -0.0065404999 0 17837200 -0.0065405023 -0.0065405023 5.7355983e-05 -0.00048389562 -9.746074e-05 0.00075342431 -0.0065405023 0 17837300 -0.0065405051 -0.0065405051 1.0846379e-06 4.1589924e-06 2.3313847e-06 -3.2364634e-06 -0.0065405051 0 17837400 -0.0065405079 -0.0065405079 1.059494e-06 4.6914826e-06 1.9059218e-06 -3.4189224e-06 -0.0065405079 0 17837500 -0.0065405105 -0.0065405105 1.0356473e-06 4.5742898e-06 1.8572177e-06 -3.3245656e-06 -0.0065405105 0 17837600 -0.0065405131 -0.0065405131 1.0123241e-06 4.4594938e-06 1.8113804e-06 -3.2339019e-06 -0.0065405131 0 17837637 -0.006540514 -0.006540514 1.0040556e-06 4.4190849e-06 1.7952354e-06 -3.2021536e-06 -0.006540514 0 Loop time of 2.02822 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654049985322 -0.0065405140144 -0.0065405140144 Force two-norm initial, final = 1.78589e-05 5.0103e-06 Force max component initial, final = 1.6611e-05 1.43287e-06 Final line search alpha, max atom move = 0.5 7.16435e-07 Iterations, force evaluations = 461 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8356 | 1.8356 | 1.8356 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 2.21 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.02 Other | | 0.1472 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17837637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17837637 -0.0065395645 -0.0065395645 0.0013793631 -0.00064792619 0.00066082335 0.004125192 -0.0065395645 0 17837700 -0.0065395681 -0.0065395681 1.6392592e-06 -1.8307588e-05 8.1698016e-06 1.5055564e-05 -0.0065395681 0 17837800 -0.0065395725 -0.0065395725 1.3918574e-06 6.5836076e-06 2.5909807e-06 -4.9990159e-06 -0.0065395725 0 17837900 -0.0065395767 -0.0065395767 1.3619765e-06 6.4523199e-06 2.4863463e-06 -4.8527367e-06 -0.0065395767 0 17838000 -0.0065395808 -0.0065395808 1.3325824e-06 6.281554e-06 2.4218765e-06 -4.7056833e-06 -0.0065395808 0 17838100 -0.0065395848 -0.0065395848 1.3036854e-06 6.1163951e-06 2.3595802e-06 -4.5649191e-06 -0.0065395848 0 17838200 -0.0065395886 -0.0065395886 1.2752988e-06 5.9567457e-06 2.2992716e-06 -4.430121e-06 -0.0065395886 0 17838300 -0.0065395923 -0.0065395923 1.2474331e-06 5.8024009e-06 2.2408823e-06 -4.300984e-06 -0.0065395923 0 17838400 -0.0065395958 -0.0065395958 1.2200966e-06 5.6531638e-06 2.1843467e-06 -4.1772208e-06 -0.0065395958 0 17838500 -0.0065395993 -0.0065395993 1.1932953e-06 5.5088456e-06 2.1296012e-06 -4.058561e-06 -0.0065395993 0 17838600 -0.0065396026 -0.0065396026 1.1670333e-06 5.369265e-06 2.0765847e-06 -3.9447498e-06 -0.0065396026 0 17838700 -0.0065396058 -0.0065396058 1.141313e-06 5.2342479e-06 2.025238e-06 -3.8355468e-06 -0.0065396058 0 17838800 -0.006539609 -0.006539609 1.1161352e-06 5.1036273e-06 1.9755041e-06 -3.7307257e-06 -0.006539609 0 17838900 -0.006539612 -0.006539612 1.0914994e-06 4.9772427e-06 1.9273279e-06 -3.6300725e-06 -0.006539612 0 17839000 -0.006539615 -0.006539615 1.0674037e-06 4.8549402e-06 1.8806564e-06 -3.5333856e-06 -0.006539615 0 17839100 -0.0065396179 -0.0065396179 1.0438451e-06 4.7365716e-06 1.8354383e-06 -3.4404746e-06 -0.0065396179 0 17839200 -0.0065396207 -0.0065396207 1.0208199e-06 4.6219949e-06 1.7916241e-06 -3.3511594e-06 -0.0065396207 0 17839300 -0.0065396234 -0.0065396234 9.983231e-07 4.5110734e-06 1.7491662e-06 -3.2652702e-06 -0.0065396234 0 17839400 -0.0065396261 -0.0065396261 9.7634934e-07 4.4036759e-06 1.7080185e-06 -3.1826463e-06 -0.0065396261 0 17839500 -0.0065396287 -0.0065396287 9.5489236e-07 4.2996763e-06 1.6681365e-06 -3.1031357e-06 -0.0065396287 0 17839600 -0.0065396312 -0.0065396312 9.3394539e-07 4.1989534e-06 1.6294774e-06 -3.0265946e-06 -0.0065396312 0 17839700 -0.0065396337 -0.0065396337 9.1350118e-07 4.1013906e-06 1.5919999e-06 -2.952887e-06 -0.0065396337 0 17839800 -0.0065396361 -0.0065396361 8.9355198e-07 4.0068759e-06 1.5556641e-06 -2.881884e-06 -0.0065396361 0 17839900 -0.0065396384 -0.0065396384 8.7408976e-07 3.9153016e-06 1.5204314e-06 -2.8134637e-06 -0.0065396384 0 17840000 -0.0065396407 -0.0065396407 8.5510613e-07 3.826564e-06 1.4862648e-06 -2.7475104e-06 -0.0065396407 0 17840100 -0.006539643 -0.006539643 8.3659246e-07 3.7405636e-06 1.4531284e-06 -2.6839146e-06 -0.006539643 0 17840200 -0.0065396452 -0.0065396452 8.1853995e-07 3.6572046e-06 1.4209876e-06 -2.6225723e-06 -0.0065396452 0 17840300 -0.0065396474 -0.0065396474 8.0093958e-07 3.5763946e-06 1.389809e-06 -2.5633849e-06 -0.0065396474 0 17840400 -0.0065396495 -0.0065396495 7.8378226e-07 3.4980451e-06 1.3595606e-06 -2.5062589e-06 -0.0065396495 0 17840500 -0.0065396516 -0.0065396516 7.6705879e-07 3.4220707e-06 1.3302112e-06 -2.4511055e-06 -0.0065396516 0 17840600 -0.0065396536 -0.0065396536 7.5075992e-07 3.3483892e-06 1.3017309e-06 -2.3978404e-06 -0.0065396536 0 17840700 -0.0065396556 -0.0065396556 7.3487639e-07 3.2769217e-06 1.2740907e-06 -2.3463833e-06 -0.0065396556 0 17840800 -0.0065396576 -0.0065396576 7.193989e-07 3.207592e-06 1.2472628e-06 -2.2966581e-06 -0.0065396576 0 17840900 -0.0065396595 -0.0065396595 7.0431825e-07 3.1403269e-06 1.2212204e-06 -2.2485925e-06 -0.0065396595 0 17841000 -0.0065396614 -0.0065396614 6.896252e-07 3.0750559e-06 1.1959373e-06 -2.2021175e-06 -0.0065396614 0 17841100 -0.0065396633 -0.0065396633 6.7531061e-07 3.011711e-06 1.1713885e-06 -2.1571677e-06 -0.0065396633 0 17841200 -0.0065396651 -0.0065396651 6.6136542e-07 2.950227e-06 1.1475498e-06 -2.1136806e-06 -0.0065396651 0 17841300 -0.006539667 -0.006539667 6.4778067e-07 2.8905409e-06 1.124398e-06 -2.0715969e-06 -0.006539667 0 17841400 -0.0065396687 -0.0065396687 6.3454746e-07 2.8325919e-06 1.1019105e-06 -2.03086e-06 -0.0065396687 0 17841500 -0.0065396705 -0.0065396705 6.2165707e-07 2.7763217e-06 1.0800655e-06 -1.991416e-06 -0.0065396705 0 17841600 -0.0065396722 -0.0065396722 6.0910085e-07 2.721674e-06 1.0588421e-06 -1.9532136e-06 -0.0065396722 0 17841700 -0.0065396739 -0.0065396739 5.9687031e-07 2.6685946e-06 1.03822e-06 -1.9162037e-06 -0.0065396739 0 17841800 -0.0065396756 -0.0065396756 5.8495707e-07 2.6170313e-06 1.0181797e-06 -1.8803397e-06 -0.0065396756 0 17841900 -0.0065396773 -0.0065396773 5.7335295e-07 2.5669336e-06 9.9870228e-07 -1.8455771e-06 -0.0065396773 0 17842000 -0.0065396789 -0.0065396789 5.6204986e-07 2.5182531e-06 9.7976959e-07 -1.8118732e-06 -0.0065396789 0 17842100 -0.0065396805 -0.0065396805 5.5103988e-07 2.4709431e-06 9.6136402e-07 -1.7791875e-06 -0.0065396805 0 17842200 -0.0065396821 -0.0065396821 5.4031528e-07 2.4249583e-06 9.4346861e-07 -1.7474811e-06 -0.0065396821 0 17842300 -0.0065396837 -0.0065396837 5.2986844e-07 2.3802555e-06 9.2606697e-07 -1.7167171e-06 -0.0065396837 0 17842400 -0.0065396852 -0.0065396852 5.1969194e-07 2.3367926e-06 9.091433e-07 -1.6868601e-06 -0.0065396852 0 17842500 -0.0065396868 -0.0065396868 5.0977847e-07 2.2945292e-06 8.926823e-07 -1.6578761e-06 -0.0065396868 0 17842600 -0.0065396883 -0.0065396883 5.0012095e-07 2.2534265e-06 8.7666925e-07 -1.6297329e-06 -0.0065396883 0 17842700 -0.0065396898 -0.0065396898 4.9071243e-07 2.2134468e-06 8.6108991e-07 -1.6023994e-06 -0.0065396898 0 17842800 -0.0065396912 -0.0065396912 4.8154608e-07 2.1745539e-06 8.4593052e-07 -1.5758461e-06 -0.0065396912 0 17842900 -0.0065396927 -0.0065396927 4.7261531e-07 2.1367128e-06 8.3117781e-07 -1.5500446e-06 -0.0065396927 0 17843000 -0.0065396941 -0.0065396941 4.6391362e-07 2.0998898e-06 8.1681895e-07 -1.5249678e-06 -0.0065396941 0 17843100 -0.0065396956 -0.0065396956 4.5543472e-07 2.0640523e-06 8.0284157e-07 -1.5005897e-06 -0.0065396956 0 17843200 -0.006539697 -0.006539697 4.4717245e-07 2.0291691e-06 7.892337e-07 -1.4768854e-06 -0.006539697 0 17843300 -0.0065396984 -0.0065396984 4.3912081e-07 1.9952097e-06 7.7598378e-07 -1.4538311e-06 -0.0065396984 0 17843400 -0.0065396998 -0.0065396998 4.3127394e-07 1.962145e-06 7.6308065e-07 -1.4314038e-06 -0.0065396998 0 17843500 -0.0065397011 -0.0065397011 4.2362616e-07 1.9299466e-06 7.5051353e-07 -1.4095817e-06 -0.0065397011 0 17843600 -0.0065397025 -0.0065397025 4.1617192e-07 1.8985875e-06 7.38272e-07 -1.3883438e-06 -0.0065397025 0 17843700 -0.0065397038 -0.0065397038 4.0890584e-07 1.8680413e-06 7.2634601e-07 -1.3676698e-06 -0.0065397038 0 17843800 -0.0065397052 -0.0065397052 4.0182264e-07 1.8382826e-06 7.1472582e-07 -1.3475406e-06 -0.0065397052 0 17843900 -0.0065397065 -0.0065397065 3.9491721e-07 1.809287e-06 7.0340203e-07 -1.3279374e-06 -0.0065397065 0 17844000 -0.0065397078 -0.0065397078 3.8818457e-07 1.7810307e-06 6.9236557e-07 -1.3088425e-06 -0.0065397078 0 17844100 -0.0065397091 -0.0065397091 3.8161991e-07 1.7534908e-06 6.8160767e-07 -1.2902388e-06 -0.0065397091 0 17844200 -0.0065397103 -0.0065397103 3.7521848e-07 1.7266454e-06 6.7111982e-07 -1.2721098e-06 -0.0065397103 0 17844300 -0.0065397116 -0.0065397116 3.6897575e-07 1.7004732e-06 6.6089385e-07 -1.2544398e-06 -0.0065397116 0 17844400 -0.0065397129 -0.0065397129 3.6288724e-07 1.6749535e-06 6.5092184e-07 -1.2372136e-06 -0.0065397129 0 17844500 -0.0065397141 -0.0065397141 3.5694864e-07 1.6500664e-06 6.4119611e-07 -1.2204166e-06 -0.0065397141 0 17844600 -0.0065397153 -0.0065397153 3.5115573e-07 1.6257927e-06 6.3170926e-07 -1.2040348e-06 -0.0065397153 0 17844700 -0.0065397166 -0.0065397166 3.4550444e-07 1.6021139e-06 6.2245413e-07 -1.1880547e-06 -0.0065397166 0 17844800 -0.0065397178 -0.0065397178 3.3999081e-07 1.579012e-06 6.1342379e-07 -1.1724634e-06 -0.0065397178 0 17844900 -0.006539719 -0.006539719 3.3461097e-07 1.5564697e-06 6.0461158e-07 -1.1572484e-06 -0.006539719 0 17845000 -0.0065397202 -0.0065397202 3.2936119e-07 1.5344703e-06 5.9601099e-07 -1.1423977e-06 -0.0065397202 0 17845100 -0.0065397213 -0.0065397213 3.2423781e-07 1.5129974e-06 5.8761578e-07 -1.1278998e-06 -0.0065397213 0 17845200 -0.0065397225 -0.0065397225 3.1923732e-07 1.4920355e-06 5.7941989e-07 -1.1137435e-06 -0.0065397225 0 17845300 -0.0065397237 -0.0065397237 3.1435628e-07 1.4715695e-06 5.7141746e-07 -1.0999181e-06 -0.0065397237 0 17845400 -0.0065397248 -0.0065397248 3.0959137e-07 1.4515847e-06 5.6360284e-07 -1.0864134e-06 -0.0065397248 0 17845500 -0.006539726 -0.006539726 3.0493934e-07 1.432067e-06 5.5597054e-07 -1.0732195e-06 -0.006539726 0 17845600 -0.0065397271 -0.0065397271 3.0039706e-07 1.4130026e-06 5.4851526e-07 -1.0603267e-06 -0.0065397271 0 17845700 -0.0065397282 -0.0065397282 2.9596147e-07 1.3943784e-06 5.4123187e-07 -1.0477258e-06 -0.0065397282 0 17845800 -0.0065397293 -0.0065397293 2.9162962e-07 1.3761815e-06 5.341154e-07 -1.035408e-06 -0.0065397293 0 17845900 -0.0065397304 -0.0065397304 2.8739864e-07 1.3583996e-06 5.2716107e-07 -1.0233647e-06 -0.0065397304 0 17846000 -0.0065397315 -0.0065397315 2.8326573e-07 1.3410207e-06 5.2036422e-07 -1.0115877e-06 -0.0065397315 0 17846100 -0.0065397326 -0.0065397326 2.7922819e-07 1.3240332e-06 5.1372034e-07 -1.000069e-06 -0.0065397326 0 17846200 -0.0065397337 -0.0065397337 2.7528339e-07 1.3074259e-06 5.072251e-07 -9.8880087e-07 -0.0065397337 0 17846300 -0.0065397348 -0.0065397348 2.7142878e-07 1.291188e-06 5.0087427e-07 -9.7777598e-07 -0.0065397348 0 17846400 -0.0065397359 -0.0065397359 2.6766188e-07 1.275309e-06 4.9466377e-07 -9.6698714e-07 -0.0065397359 0 17846500 -0.0065397369 -0.0065397369 2.639803e-07 1.2597787e-06 4.8858968e-07 -9.5642747e-07 -0.0065397369 0 17846600 -0.006539738 -0.006539738 2.6038169e-07 1.2445873e-06 4.8264813e-07 -9.4609032e-07 -0.006539738 0 17846700 -0.006539739 -0.006539739 2.568638e-07 1.2297252e-06 4.7683545e-07 -9.3596926e-07 -0.006539739 0 17846800 -0.0065397401 -0.0065397401 2.5342443e-07 1.2151833e-06 4.7114805e-07 -9.2605807e-07 -0.0065397401 0 17846900 -0.0065397411 -0.0065397411 2.5006144e-07 1.2009526e-06 4.6558245e-07 -9.1635078e-07 -0.0065397411 0 17847000 -0.0065397421 -0.0065397421 2.4677276e-07 1.1870246e-06 4.6013528e-07 -9.068416e-07 -0.0065397421 0 17847100 -0.0065397431 -0.0065397431 2.4355639e-07 1.1733908e-06 4.5480331e-07 -8.9752493e-07 -0.0065397431 0 17847200 -0.0065397441 -0.0065397441 2.4041039e-07 1.1600432e-06 4.4958336e-07 -8.8839535e-07 -0.0065397441 0 17847300 -0.0065397451 -0.0065397451 2.3733285e-07 1.1469738e-06 4.4447239e-07 -8.7944767e-07 -0.0065397451 0 17847400 -0.0065397461 -0.0065397461 2.3432193e-07 1.1341752e-06 4.3946742e-07 -8.7067683e-07 -0.0065397461 0 17847500 -0.0065397471 -0.0065397471 2.3137588e-07 1.12164e-06 4.345656e-07 -8.6207794e-07 -0.0065397471 0 17847600 -0.0065397481 -0.0065397481 2.2849293e-07 1.1093609e-06 4.2976414e-07 -8.536463e-07 -0.0065397481 0 17847637 -0.0065397485 -0.0065397485 2.2744189e-07 1.1048812e-06 4.2801249e-07 -8.5056806e-07 -0.0065397485 0 Loop time of 43.5865 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653956449336 -0.00653974846005 -0.00653974846982 Force two-norm initial, final = 1.30988e-05 3.12587e-06 Force max component initial, final = 1.09182e-05 6.63865e-07 Final line search alpha, max atom move = 1 6.63865e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.405 | 39.405 | 39.405 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.45 Output | 0.063517 | 0.063517 | 0.063517 | 0.0 | 0.15 Modify | 0.092294 | 0.092294 | 0.092294 | 0.0 | 0.21 Other | | 2.957 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17847637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17847637 -0.0065396688 -0.0065396688 0.00011821372 -9.4454926e-05 3.6016432e-05 0.00041307965 -0.0065396688 0 17847700 -0.0065396695 -0.0065396695 3.1760146e-07 -1.2321298e-06 9.9706701e-07 1.1878672e-06 -0.0065396695 0 17847800 -0.0065396705 -0.0065396705 2.933895e-07 1.3453589e-06 5.2560057e-07 -9.90791e-07 -0.0065396705 0 17847900 -0.0065396715 -0.0065396715 2.8867838e-07 1.3308631e-06 5.1437763e-07 -9.7920559e-07 -0.0065396715 0 17848000 -0.0065396725 -0.0065396725 2.8408665e-07 1.3122475e-06 5.0710794e-07 -9.6709547e-07 -0.0065396725 0 17848100 -0.0065396735 -0.0065396735 2.796105e-07 1.2940803e-06 5.0002889e-07 -9.5527774e-07 -0.0065396735 0 17848200 -0.0065396745 -0.0065396745 2.7524655e-07 1.2763593e-06 4.9312348e-07 -9.4374316e-07 -0.0065396745 0 17848300 -0.0065396755 -0.0065396755 2.7099155e-07 1.2590708e-06 4.8638646e-07 -9.3248263e-07 -0.0065396755 0 17848400 -0.0065396765 -0.0065396765 2.6684233e-07 1.2422017e-06 4.7981273e-07 -9.2148744e-07 -0.0065396765 0 17848500 -0.0065396774 -0.0065396774 2.6279583e-07 1.2257393e-06 4.7339738e-07 -9.107492e-07 -0.0065396774 0 17848600 -0.0065396784 -0.0065396784 2.5884907e-07 1.2096714e-06 4.6713568e-07 -9.0025982e-07 -0.0065396784 0 17848700 -0.0065396794 -0.0065396794 2.5499916e-07 1.193986e-06 4.6102302e-07 -8.9001152e-07 -0.0065396794 0 17848800 -0.0065396803 -0.0065396803 2.5124329e-07 1.1786717e-06 4.5505498e-07 -8.799968e-07 -0.0065396803 0 17848900 -0.0065396813 -0.0065396813 2.4757876e-07 1.1637175e-06 4.4922725e-07 -8.7020843e-07 -0.0065396813 0 17849000 -0.0065396822 -0.0065396822 2.4400293e-07 1.1491126e-06 4.4353569e-07 -8.6063947e-07 -0.0065396822 0 17849100 -0.0065396831 -0.0065396831 2.4051325e-07 1.1348466e-06 4.3797629e-07 -8.5128318e-07 -0.0065396831 0 17849200 -0.0065396841 -0.0065396841 2.3710725e-07 1.1209097e-06 4.3254517e-07 -8.4213311e-07 -0.0065396841 0 17849300 -0.006539685 -0.006539685 2.3378252e-07 1.107292e-06 4.2723855e-07 -8.33183e-07 -0.006539685 0 17849400 -0.0065396859 -0.0065396859 2.3053673e-07 1.0939842e-06 4.2205283e-07 -8.2442688e-07 -0.0065396859 0 17849500 -0.0065396868 -0.0065396868 2.2736763e-07 1.0809773e-06 4.1698446e-07 -8.1585892e-07 -0.0065396868 0 17849600 -0.0065396877 -0.0065396877 2.2427303e-07 1.0682625e-06 4.1203008e-07 -8.0747353e-07 -0.0065396877 0 17849700 -0.0065396886 -0.0065396886 2.2125082e-07 1.0558314e-06 4.0718637e-07 -7.992653e-07 -0.0065396886 0 17849800 -0.0065396895 -0.0065396895 2.1829893e-07 1.0436757e-06 4.0245015e-07 -7.9122906e-07 -0.0065396895 0 17849900 -0.0065396904 -0.0065396904 2.1541537e-07 1.0317875e-06 3.9781835e-07 -7.8335973e-07 -0.0065396904 0 17850000 -0.0065396913 -0.0065396913 2.1259822e-07 1.0201592e-06 3.9328797e-07 -7.756525e-07 -0.0065396913 0 17850100 -0.0065396922 -0.0065396922 2.0984559e-07 1.0087833e-06 3.8885616e-07 -7.6810266e-07 -0.0065396922 0 17850200 -0.006539693 -0.006539693 2.0715567e-07 9.9765263e-07 3.8452008e-07 -7.6070569e-07 -0.006539693 0 17850300 -0.0065396939 -0.0065396939 2.045267e-07 9.8676026e-07 3.8027706e-07 -7.5345723e-07 -0.0065396939 0 17850400 -0.0065396948 -0.0065396948 2.0195697e-07 9.7609948e-07 3.7612448e-07 -7.4635305e-07 -0.0065396948 0 17850500 -0.0065396956 -0.0065396956 1.9944484e-07 9.6566378e-07 3.7205979e-07 -7.3938906e-07 -0.0065396956 0 17850600 -0.0065396965 -0.0065396965 1.9698867e-07 9.5544683e-07 3.6808054e-07 -7.3256135e-07 -0.0065396965 0 17850700 -0.0065396973 -0.0065396973 1.9458695e-07 9.4544255e-07 3.6418437e-07 -7.2586608e-07 -0.0065396973 0 17850800 -0.0065396982 -0.0065396982 1.9223813e-07 9.3564503e-07 3.6036897e-07 -7.192996e-07 -0.0065396982 0 17850900 -0.006539699 -0.006539699 1.8994079e-07 9.2604856e-07 3.5663212e-07 -7.1285832e-07 -0.006539699 0 17851000 -0.0065396998 -0.0065396998 1.8769346e-07 9.1664758e-07 3.5297164e-07 -7.0653883e-07 -0.0065396998 0 17851100 -0.0065397007 -0.0065397007 1.854948e-07 9.0743675e-07 3.4938546e-07 -7.0033779e-07 -0.0065397007 0 17851200 -0.0065397015 -0.0065397015 1.8334348e-07 8.9841087e-07 3.4587156e-07 -6.9425198e-07 -0.0065397015 0 17851300 -0.0065397023 -0.0065397023 1.8123819e-07 8.8956493e-07 3.4242796e-07 -6.882783e-07 -0.0065397023 0 17851400 -0.0065397031 -0.0065397031 1.7917769e-07 8.8089403e-07 3.3905278e-07 -6.8241373e-07 -0.0065397031 0 17851500 -0.0065397039 -0.0065397039 1.7716076e-07 8.7239345e-07 3.3574415e-07 -6.7665534e-07 -0.0065397039 0 17851600 -0.0065397047 -0.0065397047 1.751862e-07 8.6405863e-07 3.3250032e-07 -6.7100034e-07 -0.0065397047 0 17851700 -0.0065397055 -0.0065397055 1.732529e-07 8.5588516e-07 3.2931955e-07 -6.65446e-07 -0.0065397055 0 17851800 -0.0065397063 -0.0065397063 1.7135973e-07 8.478687e-07 3.2620015e-07 -6.5998966e-07 -0.0065397063 0 17851900 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-4.59067e-07 -0.0065397446 0 17857400 -0.0065397452 -0.0065397452 1.0631022e-07 5.6075101e-07 2.1477226e-07 -4.5659259e-07 -0.0065397452 0 17857500 -0.0065397458 -0.0065397458 1.056069e-07 5.5746452e-07 2.1350184e-07 -4.5414566e-07 -0.0065397458 0 17857600 -0.0065397464 -0.0065397464 1.0491343e-07 5.5421867e-07 2.1224728e-07 -4.5172567e-07 -0.0065397464 0 17857637 -0.0065397467 -0.0065397467 1.046593e-07 5.5302784e-07 2.1178705e-07 -4.5083699e-07 -0.0065397467 0 Loop time of 43.6577 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653966880274 -0.0065397466516 -0.00653974665764 Force two-norm initial, final = 3.40381e-06 2.45656e-06 Force max component initial, final = 1.09344e-06 4.87885e-07 Final line search alpha, max atom move = 1 4.87885e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98656 | 0.98656 | 0.98656 | 0.0 | 2.26 Output | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.05 Modify | 0.047497 | 0.047497 | 0.047497 | 0.0 | 0.11 Other | | 3.116 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17857637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17857637 -0.0065404971 -0.0065404971 -0.0010976658 0.00018734165 -0.00035066732 -0.0031296719 -0.0065404971 0 17857700 -0.0065404979 -0.0065404979 -5.1693184e-07 1.2538195e-05 8.7214934e-07 -1.496114e-05 -0.0065404979 0 17857800 -0.0065404985 -0.0065404985 -3.3872557e-07 -8.9250543e-07 -3.9484003e-07 2.7116876e-07 -0.0065404985 0 17857900 -0.0065404991 -0.0065404991 -3.2687374e-07 -8.7651687e-07 -3.6670921e-07 2.6260486e-07 -0.0065404991 0 17858000 -0.0065404997 -0.0065404997 -3.1543429e-07 -8.4218367e-07 -3.5250229e-07 2.4838309e-07 -0.0065404997 0 17858100 -0.0065405003 -0.0065405003 -3.0438379e-07 -8.0889789e-07 -3.3879509e-07 2.3454161e-07 -0.0065405003 0 17858200 -0.0065405009 -0.0065405009 -2.9370769e-07 -7.7667059e-07 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-0.0065405257 -0.0065405257 -2.857879e-08 3.7899803e-08 9.2122994e-09 -1.3284847e-07 -0.0065405257 0 17863700 -0.0065405261 -0.0065405261 -2.6738894e-08 4.347776e-08 1.1512501e-08 -1.3520694e-07 -0.0065405261 0 17863800 -0.0065405264 -0.0065405264 -2.495373e-08 4.8880861e-08 1.3741247e-08 -1.374833e-07 -0.0065405264 0 17863900 -0.0065405268 -0.0065405268 -2.3221597e-08 5.4114472e-08 1.590071e-08 -1.3967997e-07 -0.0065405268 0 17864000 -0.0065405272 -0.0065405272 -2.1540849e-08 5.9183777e-08 1.7993026e-08 -1.4179935e-07 -0.0065405272 0 17864100 -0.0065405276 -0.0065405276 -1.9909898e-08 6.409382e-08 2.0020241e-08 -1.4384375e-07 -0.0065405276 0 17864200 -0.006540528 -0.006540528 -1.8327191e-08 6.8849449e-08 2.198436e-08 -1.4581538e-07 -0.006540528 0 17864300 -0.0065405284 -0.0065405284 -1.6791258e-08 7.3455388e-08 2.3887291e-08 -1.4771645e-07 -0.0065405284 0 17864400 -0.0065405288 -0.0065405288 -1.5300655e-08 7.7916195e-08 2.5730904e-08 -1.4954906e-07 -0.0065405288 0 17864500 -0.0065405291 -0.0065405291 -1.3853979e-08 8.2236302e-08 2.7517018e-08 -1.5131526e-07 -0.0065405291 0 17864600 -0.0065405295 -0.0065405295 -1.2449907e-08 8.6419957e-08 2.9247351e-08 -1.5301703e-07 -0.0065405295 0 17864700 -0.0065405299 -0.0065405299 -1.108712e-08 9.047133e-08 3.0923619e-08 -1.5465631e-07 -0.0065405299 0 17864800 -0.0065405303 -0.0065405303 -9.7643737e-09 9.439441e-08 3.2547446e-08 -1.5623498e-07 -0.0065405303 0 17864900 -0.0065405307 -0.0065405307 -8.480433e-09 9.8193105e-08 3.4120433e-08 -1.5775484e-07 -0.0065405307 0 17865000 -0.006540531 -0.006540531 -7.2341343e-09 1.0187116e-07 3.5644101e-08 -1.5921767e-07 -0.006540531 0 17865100 -0.0065405314 -0.0065405314 -6.0243327e-09 1.0543224e-07 3.7119945e-08 -1.6062518e-07 -0.0065405314 0 17865200 -0.0065405318 -0.0065405318 -4.8499179e-09 1.0887985e-07 3.8549408e-08 -1.6197901e-07 -0.0065405318 0 17865300 -0.0065405321 -0.0065405321 -3.7098387e-09 1.1221742e-07 3.9933878e-08 -1.6328082e-07 -0.0065405321 0 17865400 -0.0065405325 -0.0065405325 -2.6030502e-09 1.1544826e-07 4.1274713e-08 -1.6453213e-07 -0.0065405325 0 17865500 -0.0065405329 -0.0065405329 -1.5285559e-09 1.1857559e-07 4.257322e-08 -1.6573448e-07 -0.0065405329 0 17865600 -0.0065405332 -0.0065405332 -4.8539291e-10 1.2160249e-07 4.3830662e-08 -1.6688933e-07 -0.0065405332 0 17865700 -0.0065405336 -0.0065405336 5.2738738e-10 1.24532e-07 4.5048274e-08 -1.6799812e-07 -0.0065405336 0 17865800 -0.006540534 -0.006540534 1.5106837e-09 1.2736702e-07 4.6227245e-08 -1.6906222e-07 -0.006540534 0 17865900 -0.0065405343 -0.0065405343 2.4653684e-09 1.3011038e-07 4.7368725e-08 -1.70083e-07 -0.0065405343 0 17866000 -0.0065405347 -0.0065405347 3.3923059e-09 1.3276481e-07 4.8473839e-08 -1.7106174e-07 -0.0065405347 0 17866100 -0.0065405351 -0.0065405351 4.2923022e-09 1.3533297e-07 4.954365e-08 -1.7199971e-07 -0.0065405351 0 17866200 -0.0065405354 -0.0065405354 5.1661549e-09 1.3781741e-07 5.0579209e-08 -1.7289815e-07 -0.0065405354 0 17866300 -0.0065405358 -0.0065405358 6.0146659e-09 1.4022066e-07 5.1581564e-08 -1.7375822e-07 -0.0065405358 0 17866400 -0.0065405361 -0.0065405361 6.8385461e-09 1.4254509e-07 5.2551662e-08 -1.7458111e-07 -0.0065405361 0 17866500 -0.0065405365 -0.0065405365 7.6385269e-09 1.4479305e-07 5.3490466e-08 -1.7536793e-07 -0.0065405365 0 17866600 -0.0065405368 -0.0065405368 8.4153243e-09 1.4696682e-07 5.4398908e-08 -1.7611976e-07 -0.0065405368 0 17866700 -0.0065405372 -0.0065405372 9.1695976e-09 1.4906858e-07 5.5277867e-08 -1.7683766e-07 -0.0065405372 0 17866800 -0.0065405376 -0.0065405376 9.9020337e-09 1.5110049e-07 5.6128248e-08 -1.7752264e-07 -0.0065405376 0 17866900 -0.0065405379 -0.0065405379 1.0613236e-08 1.5306456e-07 5.6950854e-08 -1.7817571e-07 -0.0065405379 0 17867000 -0.0065405383 -0.0065405383 1.1303844e-08 1.5496283e-07 5.774651e-08 -1.7879781e-07 -0.0065405383 0 17867100 -0.0065405386 -0.0065405386 1.1974441e-08 1.5679722e-07 5.8516006e-08 -1.7938991e-07 -0.0065405386 0 17867200 -0.006540539 -0.006540539 1.2625624e-08 1.5856961e-07 5.9260122e-08 -1.7995286e-07 -0.006540539 0 17867300 -0.0065405393 -0.0065405393 1.3257937e-08 1.6028182e-07 5.9979588e-08 -1.804876e-07 -0.0065405393 0 17867400 -0.0065405396 -0.0065405396 1.3871939e-08 1.6193563e-07 6.0675123e-08 -1.8099493e-07 -0.0065405396 0 17867500 -0.00654054 -0.00654054 1.4468148e-08 1.6353273e-07 6.1347428e-08 -1.8147571e-07 -0.00654054 0 17867600 -0.0065405403 -0.0065405403 1.5047078e-08 1.6507478e-07 6.1997184e-08 -1.8193073e-07 -0.0065405403 0 17867637 -0.0065405405 -0.0065405405 1.5257007e-08 1.6563173e-07 6.2232013e-08 -1.8209272e-07 -0.0065405405 0 Loop time of 43.6275 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065404970852 -0.00654054046177 -0.00654054046521 Force two-norm initial, final = 8.72338e-06 1.85297e-06 Force max component initial, final = 8.28456e-06 3.52702e-07 Final line search alpha, max atom move = 1 3.52702e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.69 | 39.69 | 39.69 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93334 | 0.93334 | 0.93334 | 0.0 | 2.14 Output | 0.0033886 | 0.0033886 | 0.0033886 | 0.0 | 0.01 Modify | 0.031069 | 0.031069 | 0.031069 | 0.0 | 0.07 Other | | 2.97 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17867637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17867637 -0.00654151 -0.00654151 -0.0014095907 0.0010716181 -0.00015877565 -0.0051416145 -0.00654151 0 17867700 -0.0065415119 -0.0065415119 -1.1436405e-06 2.5496158e-05 -1.7574521e-06 -2.7169628e-05 -0.0065415119 0 17867800 -0.0065415128 -0.0065415128 -8.8787426e-07 -2.438779e-06 -1.1268801e-06 9.0203635e-07 -0.0065415128 0 17867900 -0.0065415138 -0.0065415138 -8.6091527e-07 -2.4128053e-06 -1.061987e-06 8.9204647e-07 -0.0065415138 0 17868000 -0.0065415147 -0.0065415147 -8.3490281e-07 -2.3442528e-06 -1.0314851e-06 8.7102948e-07 -0.0065415147 0 17868100 -0.0065415155 -0.0065415155 -8.0978964e-07 -2.2776113e-06 -1.0020065e-06 8.5024884e-07 -0.0065415155 0 17868200 -0.0065415164 -0.0065415164 -7.8553982e-07 -2.2129292e-06 -9.734146e-07 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-5.8209007e-07 5.1347171e-07 -0.0065415272 0 17870100 -0.0065415276 -0.0065415276 -4.5114854e-07 -1.2865738e-06 -5.658859e-07 4.9901407e-07 -0.0065415276 0 17870200 -0.0065415281 -0.0065415281 -4.3864206e-07 -1.2506525e-06 -5.5014883e-07 4.848751e-07 -0.0065415281 0 17870300 -0.0065415285 -0.0065415285 -4.2652286e-07 -1.2157552e-06 -5.3486441e-07 4.7105107e-07 -0.0065415285 0 17870400 -0.0065415289 -0.0065415289 -4.1477728e-07 -1.1818512e-06 -5.2001865e-07 4.5753801e-07 -0.0065415289 0 17870500 -0.0065415293 -0.0065415293 -4.0339226e-07 -1.1489104e-06 -5.0559807e-07 4.4433173e-07 -0.0065415293 0 17870600 -0.0065415297 -0.0065415297 -3.9235522e-07 -1.1169039e-06 -4.9158958e-07 4.3142783e-07 -0.0065415297 0 17870700 -0.0065415301 -0.0065415301 -3.8165409e-07 -1.0858035e-06 -4.7798054e-07 4.1882176e-07 -0.0065415301 0 17870800 -0.0065415305 -0.0065415305 -3.7127728e-07 -1.055582e-06 -4.6475868e-07 4.0650882e-07 -0.0065415305 0 17870900 -0.0065415308 -0.0065415308 -3.6121365e-07 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-2.2317023e-07 -6.176764e-07 -2.7340486e-07 2.2157056e-07 -0.0065415365 0 17872800 -0.0065415368 -0.0065415368 -2.1741855e-07 -6.0044028e-07 -2.6587891e-07 2.1406354e-07 -0.0065415368 0 17872900 -0.0065415371 -0.0065415371 -2.1182748e-07 -5.8367089e-07 -2.5855689e-07 2.0674532e-07 -0.0065415371 0 17873000 -0.0065415373 -0.0065415373 -2.0639199e-07 -5.6735458e-07 -2.5143278e-07 1.996114e-07 -0.0065415373 0 17873100 -0.0065415376 -0.0065415376 -2.0110719e-07 -5.5147813e-07 -2.4450079e-07 1.9265734e-07 -0.0065415376 0 17873200 -0.0065415379 -0.0065415379 -1.9596838e-07 -5.360287e-07 -2.3775525e-07 1.858788e-07 -0.0065415379 0 17873300 -0.0065415381 -0.0065415381 -1.90971e-07 -5.2099384e-07 -2.311907e-07 1.7927154e-07 -0.0065415381 0 17873400 -0.0065415384 -0.0065415384 -1.8611066e-07 -5.0636149e-07 -2.2480183e-07 1.7283135e-07 -0.0065415384 0 17873500 -0.0065415387 -0.0065415387 -1.8138311e-07 -4.9211995e-07 -2.1858351e-07 1.6655413e-07 -0.0065415387 0 17873600 -0.0065415389 -0.0065415389 -1.7678428e-07 -4.7825792e-07 -2.1253077e-07 1.6043585e-07 -0.0065415389 0 17873700 -0.0065415392 -0.0065415392 -1.7231022e-07 -4.647644e-07 -2.0663881e-07 1.5447256e-07 -0.0065415392 0 17873800 -0.0065415394 -0.0065415394 -1.6795708e-07 -4.5162872e-07 -2.0090292e-07 1.4866041e-07 -0.0065415394 0 17873900 -0.0065415397 -0.0065415397 -1.6372119e-07 -4.3884056e-07 -1.9531861e-07 1.429956e-07 -0.0065415397 0 17874000 -0.0065415399 -0.0065415399 -1.5959898e-07 -4.2638993e-07 -1.8988146e-07 1.3747445e-07 -0.0065415399 0 17874100 -0.0065415401 -0.0065415401 -1.5558701e-07 -4.1426709e-07 -1.8458724e-07 1.320933e-07 -0.0065415401 0 17874200 -0.0065415404 -0.0065415404 -1.5168194e-07 -4.0246266e-07 -1.7943182e-07 1.2684865e-07 -0.0065415404 0 17874300 -0.0065415406 -0.0065415406 -1.4788056e-07 -3.9096749e-07 -1.7441121e-07 1.2173702e-07 -0.0065415406 0 17874400 -0.0065415409 -0.0065415409 -1.4417976e-07 -3.7977274e-07 -1.6952154e-07 1.1675501e-07 -0.0065415409 0 17874500 -0.0065415411 -0.0065415411 -1.4057652e-07 -3.6886982e-07 -1.6475906e-07 1.1189933e-07 -0.0065415411 0 17874600 -0.0065415413 -0.0065415413 -1.3706794e-07 -3.5825043e-07 -1.6012012e-07 1.0716674e-07 -0.0065415413 0 17874700 -0.0065415416 -0.0065415416 -1.3365121e-07 -3.4790649e-07 -1.5560121e-07 1.0255408e-07 -0.0065415416 0 17874800 -0.0065415418 -0.0065415418 -1.3032358e-07 -3.3783014e-07 -1.5119889e-07 9.8058282e-08 -0.0065415418 0 17874900 -0.006541542 -0.006541542 -1.2708247e-07 -3.2801387e-07 -1.4690986e-07 9.367633e-08 -0.006541542 0 17875000 -0.0065415422 -0.0065415422 -1.2392529e-07 -3.1845025e-07 -1.427309e-07 8.9405282e-08 -0.0065415422 0 17875100 -0.0065415425 -0.0065415425 -1.208496e-07 -3.0913217e-07 -1.386589e-07 8.5242288e-08 -0.0065415425 0 17875200 -0.0065415427 -0.0065415427 -1.1785299e-07 -3.000527e-07 -1.3469083e-07 8.1184546e-08 -0.0065415427 0 17875300 -0.0065415429 -0.0065415429 -1.1493319e-07 -2.9120513e-07 -1.3082377e-07 7.722933e-08 -0.0065415429 0 17875400 -0.0065415431 -0.0065415431 -1.1208794e-07 -2.8258293e-07 -1.2705486e-07 7.3373983e-08 -0.0065415431 0 17875500 -0.0065415434 -0.0065415434 -1.0931509e-07 -2.7417982e-07 -1.2338136e-07 6.9615914e-08 -0.0065415434 0 17875600 -0.0065415436 -0.0065415436 -1.0661254e-07 -2.6598964e-07 -1.1980061e-07 6.5952616e-08 -0.0065415436 0 17875700 -0.0065415438 -0.0065415438 -1.0397828e-07 -2.5800645e-07 -1.1630998e-07 6.2381598e-08 -0.0065415438 0 17875800 -0.006541544 -0.006541544 -1.0141033e-07 -2.5022447e-07 -1.1290699e-07 5.8900461e-08 -0.006541544 0 17875900 -0.0065415442 -0.0065415442 -9.8906811e-08 -2.4263814e-07 -1.0958918e-07 5.550689e-08 -0.0065415442 0 17876000 -0.0065415444 -0.0065415444 -9.6465869e-08 -2.35242e-07 -1.063542e-07 5.2198589e-08 -0.0065415444 0 17876100 -0.0065415446 -0.0065415446 -9.4085728e-08 -2.2803079e-07 -1.0319974e-07 4.8973342e-08 -0.0065415446 0 17876200 -0.0065415449 -0.0065415449 -9.1764673e-08 -2.2099941e-07 -1.0012359e-07 4.582898e-08 -0.0065415449 0 17876300 -0.0065415451 -0.0065415451 -8.9501014e-08 -2.1414289e-07 -9.7123581e-08 4.2763423e-08 -0.0065415451 0 17876400 -0.0065415453 -0.0065415453 -8.7293154e-08 -2.0745643e-07 -9.4197619e-08 3.9774585e-08 -0.0065415453 0 17876500 -0.0065415455 -0.0065415455 -8.51395e-08 -2.0093534e-07 -9.1343662e-08 3.6860498e-08 -0.0065415455 0 17876600 -0.0065415457 -0.0065415457 -8.3038557e-08 -1.945751e-07 -8.8559756e-08 3.4019189e-08 -0.0065415457 0 17876700 -0.0065415459 -0.0065415459 -8.0988841e-08 -1.8837133e-07 -8.5843971e-08 3.1248778e-08 -0.0065415459 0 17876800 -0.0065415461 -0.0065415461 -7.8988927e-08 -1.8231973e-07 -8.319446e-08 2.8547414e-08 -0.0065415461 0 17876900 -0.0065415463 -0.0065415463 -7.7037426e-08 -1.7641619e-07 -8.0609413e-08 2.5913325e-08 -0.0065415463 0 17877000 -0.0065415465 -0.0065415465 -7.5133008e-08 -1.7065667e-07 -7.8087085e-08 2.3344733e-08 -0.0065415465 0 17877100 -0.0065415467 -0.0065415467 -7.3274365e-08 -1.6503728e-07 -7.5625776e-08 2.0839958e-08 -0.0065415467 0 17877200 -0.0065415469 -0.0065415469 -7.1460241e-08 -1.5955422e-07 -7.3223837e-08 1.8397334e-08 -0.0065415469 0 17877300 -0.0065415471 -0.0065415471 -6.9689431e-08 -1.5420383e-07 -7.0879684e-08 1.6015223e-08 -0.0065415471 0 17877400 -0.0065415473 -0.0065415473 -6.7960717e-08 -1.4898253e-07 -6.8591736e-08 1.3692116e-08 -0.0065415473 0 17877500 -0.0065415475 -0.0065415475 -6.6272975e-08 -1.4388685e-07 -6.6358508e-08 1.1426429e-08 -0.0065415475 0 17877600 -0.0065415477 -0.0065415477 -6.4625077e-08 -1.3891343e-07 -6.4178518e-08 9.2167182e-09 -0.0065415477 0 17877637 -0.0065415478 -0.0065415478 -6.4025247e-08 -1.371036e-07 -6.3385143e-08 8.4130012e-09 -0.0065415478 0 Loop time of 43.7186 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654151003706 -0.0065415477817 -0.00654154778367 Force two-norm initial, final = 1.42753e-05 1.40503e-06 Force max component initial, final = 1.36094e-05 2.73691e-07 Final line search alpha, max atom move = 1 2.73691e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.71 | 39.71 | 39.71 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99493 | 0.99493 | 0.99493 | 0.0 | 2.28 Output | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.01 Modify | 0.072021 | 0.072021 | 0.072021 | 0.0 | 0.16 Other | | 2.938 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17877637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17877637 -0.0065430412 -0.0065430412 -0.0021689913 0.0018160601 -0.00068345593 -0.0076395781 -0.0065430412 0 17877700 -0.0065430452 -0.0065430452 -1.8360951e-06 4.6261497e-05 -1.1447047e-05 -4.0322735e-05 -0.0065430452 0 17877800 -0.0065430471 -0.0065430471 -1.4581055e-06 -3.6390605e-06 -1.9086006e-06 1.1733446e-06 -0.0065430471 0 17877900 -0.0065430489 -0.0065430489 -1.4153751e-06 -3.6339102e-06 -1.7871476e-06 1.1749324e-06 -0.0065430489 0 17878000 -0.0065430507 -0.0065430507 -1.3741633e-06 -3.5411484e-06 -1.7406003e-06 1.1592587e-06 -0.0065430507 0 17878100 -0.0065430524 -0.0065430524 -1.334406e-06 -3.4507523e-06 -1.6956162e-06 1.1431504e-06 -0.0065430524 0 17878200 -0.006543054 -0.006543054 -1.2960426e-06 -3.3628765e-06 -1.6519285e-06 1.1266772e-06 -0.006543054 0 17878300 -0.0065430555 -0.0065430555 -1.2590151e-06 -3.2774482e-06 -1.609496e-06 1.1098988e-06 -0.0065430555 0 17878400 -0.006543057 -0.006543057 -1.2232687e-06 -3.1943964e-06 -1.5682798e-06 1.0928702e-06 -0.006543057 0 17878500 -0.0065430584 -0.0065430584 -1.1887508e-06 -3.1136519e-06 -1.5282423e-06 1.0756418e-06 -0.0065430584 0 17878600 -0.0065430597 -0.0065430597 -1.1554116e-06 -3.0351479e-06 -1.4893469e-06 1.0582599e-06 -0.0065430597 0 17878700 -0.0065431189 -0.0065431189 -1.1375697e-06 -4.4949287e-06 -1.6008876e-07 1.2423085e-06 -0.0065431189 0 17878800 -0.0065431201 -0.0065431201 -1.101132e-06 -2.9142938e-06 -1.4212291e-06 1.0321271e-06 -0.0065431201 0 17878900 -0.0065431213 -0.0065431213 -1.0707717e-06 -2.8375463e-06 -1.3891763e-06 1.0144075e-06 -0.0065431213 0 17879000 -0.0065431224 -0.0065431224 -1.0414252e-06 -2.7667301e-06 -1.3542626e-06 9.9671709e-07 -0.0065431224 0 17879100 -0.0065431235 -0.0065431235 -1.013051e-06 -2.6978759e-06 -1.320323e-06 9.790459e-07 -0.0065431235 0 17879200 -0.0065431246 -0.0065431246 -9.8561109e-07 -2.6309164e-06 -1.2873382e-06 9.6142132e-07 -0.0065431246 0 17879300 -0.0065431256 -0.0065431256 -9.590693e-07 -2.5657967e-06 -1.2552794e-06 9.4386816e-07 -0.0065431256 0 17879400 -0.0065431265 -0.0065431265 -9.3339102e-07 -2.5024636e-06 -1.2241183e-06 9.2640884e-07 -0.0065431265 0 17879500 -0.0065431274 -0.0065431274 -9.0854323e-07 -2.4408654e-06 -1.1938279e-06 9.0906363e-07 -0.0065431274 0 17879600 -0.0065431283 -0.0065431283 -8.8449436e-07 -2.380952e-06 -1.1643819e-06 8.9185077e-07 -0.0065431283 0 17879700 -0.0065431292 -0.0065431292 -8.6121425e-07 -2.3226747e-06 -1.1357547e-06 8.7478664e-07 -0.0065431292 0 17879800 -0.00654313 -0.00654313 -8.3867404e-07 -2.2659862e-06 -1.1079218e-06 8.5788587e-07 -0.00654313 0 17879900 -0.0065431308 -0.0065431308 -8.1684617e-07 -2.2108407e-06 -1.0808593e-06 8.4116153e-07 -0.0065431308 0 17880000 -0.0065431315 -0.0065431315 -7.9570423e-07 -2.1571937e-06 -1.0545442e-06 8.2462519e-07 -0.0065431315 0 17880100 -0.0065431323 -0.0065431323 -7.7522297e-07 -2.1050019e-06 -1.0289541e-06 8.0828706e-07 -0.0065431323 0 17880200 -0.0065431909 -0.0065431909 -7.6477683e-07 -2.6918429e-06 -4.6353238e-07 8.6104479e-07 -0.0065431909 0 17880300 -0.0065431916 -0.0065431916 -7.4461275e-07 -2.0310191e-06 -9.887255e-07 7.8590632e-07 -0.0065431916 0 17880400 -0.0065431922 -0.0065431922 -7.2572415e-07 -1.9806996e-06 -9.6652578e-07 7.700529e-07 -0.0065431922 0 17880500 -0.0065431929 -0.0065431929 -7.0741493e-07 -1.9333108e-06 -9.4336683e-07 7.5443286e-07 -0.0065431929 0 17880600 -0.0065431935 -0.0065431935 -6.8966368e-07 -1.8872012e-06 -9.2083442e-07 7.3904457e-07 -0.0065431935 0 17880700 -0.0065431941 -0.0065431941 -6.7245054e-07 -1.8423296e-06 -8.9891439e-07 7.2389238e-07 -0.0065431941 0 17880800 -0.0065431947 -0.0065431947 -6.5575647e-07 -1.7986605e-06 -8.7758868e-07 7.0897979e-07 -0.0065431947 0 17880900 -0.0065431952 -0.0065431952 -6.3956322e-07 -1.7561595e-06 -8.5683976e-07 6.9430958e-07 -0.0065431952 0 17881000 -0.0065431958 -0.0065431958 -6.2385326e-07 -1.714793e-06 -8.3665065e-07 6.7988385e-07 -0.0065431958 0 17881100 -0.0065431963 -0.0065431963 -6.0860978e-07 -1.6745285e-06 -8.1700489e-07 6.6570409e-07 -0.0065431963 0 17881200 -0.0065431968 -0.0065431968 -5.9381664e-07 -1.6353346e-06 -7.9788656e-07 6.5177128e-07 -0.0065431968 0 17881300 -0.0065431973 -0.0065431973 -5.7945835e-07 -1.5971807e-06 -7.7928021e-07 6.3808582e-07 -0.0065431973 0 17881400 -0.0065431978 -0.0065431978 -5.6552004e-07 -1.5600369e-06 -7.6117088e-07 6.2464771e-07 -0.0065431978 0 17881500 -0.0065431982 -0.0065431982 -5.5198739e-07 -1.5238746e-06 -7.4354405e-07 6.1145646e-07 -0.0065431982 0 17881600 -0.0065431987 -0.0065431987 -5.388467e-07 -1.4886657e-06 -7.2638568e-07 5.9851128e-07 -0.0065431987 0 17881700 -0.0065431991 -0.0065431991 -5.2608475e-07 -1.454383e-06 -7.0968215e-07 5.8581096e-07 -0.0065431991 0 17881800 -0.0065431995 -0.0065431995 -5.1368885e-07 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-0.0065432127 -1.6640656e-07 -4.5437539e-07 -2.2329318e-07 1.7844891e-07 -0.0065432127 0 17887300 -0.0065432129 -0.0065432129 -1.6339043e-07 -4.4575798e-07 -2.1909976e-07 1.7468644e-07 -0.0065432129 0 17887400 -0.006543213 -0.006543213 -1.6044191e-07 -4.3733153e-07 -2.1499896e-07 1.7100477e-07 -0.006543213 0 17887500 -0.0065432132 -0.0065432132 -1.5755917e-07 -4.2909109e-07 -2.1098839e-07 1.6740197e-07 -0.0065432132 0 17887600 -0.0065432133 -0.0065432133 -1.5474046e-07 -4.2103188e-07 -2.070657e-07 1.638762e-07 -0.0065432133 0 17887637 -0.0065432134 -0.0065432134 -1.5371343e-07 -4.1809497e-07 -2.0563614e-07 1.6259081e-07 -0.0065432134 0 Loop time of 43.695 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654304121842 -0.00654321338353 -0.00654321338499 Force two-norm initial, final = 2.13508e-05 1.21015e-06 Force max component initial, final = 2.02191e-05 2.13213e-07 Final line search alpha, max atom move = 1 2.13213e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0072 | 1.0072 | 1.0072 | 0.0 | 2.31 Output | 0.013995 | 0.013995 | 0.013995 | 0.0 | 0.03 Modify | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.16 Other | | 3.411 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17887637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17887637 -0.0065451934 -0.0065451934 -0.0028616215 0.002190369 -0.00090181409 -0.0098734196 -0.0065451934 0 17887700 -0.0065452 -0.0065452 -2.4833325e-06 5.8872332e-05 -1.3602567e-05 -5.2719762e-05 -0.0065452 0 17887800 -0.0065452034 -0.0065452034 -1.9955386e-06 -4.4054014e-06 -2.6839387e-06 1.1027243e-06 -0.0065452034 0 17887900 -0.0065452066 -0.0065452066 -1.9380759e-06 -4.4110574e-06 -2.5292585e-06 1.1260881e-06 -0.0065452066 0 17888000 -0.0065452097 -0.0065452097 -1.8826952e-06 -4.3058894e-06 -2.4675813e-06 1.1253851e-06 -0.0065452097 0 17888100 -0.0065452127 -0.0065452127 -1.8293001e-06 -4.2032484e-06 -2.4078878e-06 1.1232358e-06 -0.0065452127 0 17888200 -0.0065452155 -0.0065452155 -1.7778057e-06 -4.1033447e-06 -2.3498458e-06 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-3.8288922e-07 2.7647416e-07 -0.0065452884 0 17897300 -0.0065452886 -0.0065452886 -2.5469698e-07 -6.5935832e-07 -3.7684462e-07 2.7211201e-07 -0.0065452886 0 17897400 -0.0065452889 -0.0065452889 -2.5068177e-07 -6.489543e-07 -3.7092721e-07 2.6783619e-07 -0.0065452889 0 17897500 -0.0065452891 -0.0065452891 -2.4675257e-07 -6.3876879e-07 -3.6513378e-07 2.6364487e-07 -0.0065452891 0 17897600 -0.0065452893 -0.0065452893 -2.4290713e-07 -6.2879637e-07 -3.5946125e-07 2.5953624e-07 -0.0065452893 0 17897637 -0.0065452893 -0.0065452893 -2.4150511e-07 -6.2515952e-07 -3.5739244e-07 2.5803665e-07 -0.0065452893 0 Loop time of 43.5373 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654519336121 -0.00654528933526 -0.00654528933727 Force two-norm initial, final = 2.75311e-05 1.4163e-06 Force max component initial, final = 2.61264e-05 2.98575e-07 Final line search alpha, max atom move = 1 2.98575e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.429 | 39.429 | 39.429 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98745 | 0.98745 | 0.98745 | 0.0 | 2.27 Output | 0.023889 | 0.023889 | 0.023889 | 0.0 | 0.05 Modify | 0.07208 | 0.07208 | 0.07208 | 0.0 | 0.17 Other | | 3.025 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17897637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17897637 -0.0065479124 -0.0065479124 -0.0037745835 0.0019089185 -0.0013201967 -0.011912472 -0.0065479124 0 17897700 -0.006547922 -0.006547922 -3.0945038e-06 6.520996e-05 -1.1900634e-05 -6.2592837e-05 -0.006547922 0 17897800 -0.0065479273 -0.0065479273 -2.4814227e-06 -4.688103e-06 -3.4954833e-06 7.3931824e-07 -0.0065479273 0 17897900 -0.0065479324 -0.0065479324 -2.4106291e-06 -4.700834e-06 -3.3218992e-06 7.9084591e-07 -0.0065479324 0 17898000 -0.0065479372 -0.0065479372 -2.3424515e-06 -4.5943079e-06 -3.2451232e-06 8.1207674e-07 -0.0065479372 0 17898100 -0.0065479418 -0.0065479418 -2.2767543e-06 -4.4902314e-06 -3.1706796e-06 8.306481e-07 -0.0065479418 0 17898200 -0.0065479463 -0.0065479463 -2.2134293e-06 -4.3888363e-06 -3.0982139e-06 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max component initial, final = 3.15147e-05 4.7184e-07 Final line search alpha, max atom move = 1 4.7184e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.472 | 39.472 | 39.472 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1613 | 1.1613 | 1.1613 | 0.0 | 2.65 Output | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 0.01 Modify | 0.043523 | 0.043523 | 0.043523 | 0.0 | 0.10 Other | | 3.186 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17907637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17907637 -0.0065509146 -0.0065509146 -0.0040463918 0.0024168455 -0.001319771 -0.01323625 -0.0065509146 0 17907700 -0.006550927 -0.006550927 -3.4305804e-06 7.6954978e-05 -1.4995124e-05 -7.2251595e-05 -0.006550927 0 17907800 -0.0065509341 -0.0065509341 -2.7802793e-06 -4.2587095e-06 -4.2533205e-06 1.7119206e-07 -0.0065509341 0 17907900 -0.0065509408 -0.0065509408 -2.7018905e-06 -4.3064451e-06 -4.0502216e-06 2.5099516e-07 -0.0065509408 0 17908000 -0.0065509474 -0.0065509474 -2.626431e-06 -4.2126142e-06 -3.9609833e-06 2.9430446e-07 -0.0065509474 0 17908100 -0.0065509536 -0.0065509536 -2.5537403e-06 -4.12081e-06 -3.8743653e-06 3.3395456e-07 -0.0065509536 0 17908200 -0.0065509596 -0.0065509596 -2.4836961e-06 -4.031329e-06 -3.789958e-06 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17916300 -0.0065511319 -0.0065511319 -4.8494101e-07 -9.1931819e-07 -8.6325423e-07 3.2774938e-07 -0.0065511319 0 17916400 -0.0065511327 -0.0065511327 -4.7795102e-07 -9.062201e-07 -8.5096164e-07 3.2332866e-07 -0.0065511327 0 17916500 -0.0065511334 -0.0065511334 -4.7111034e-07 -8.9339059e-07 -8.3892114e-07 3.1898071e-07 -0.0065511334 0 17916600 -0.0065511342 -0.0065511342 -4.6441499e-07 -8.8082318e-07 -8.2712664e-07 3.1470486e-07 -0.0065511342 0 17916700 -0.0065511349 -0.0065511349 -4.5786109e-07 -8.6851153e-07 -8.1557216e-07 3.1050042e-07 -0.0065511349 0 17916800 -0.0065511356 -0.0065511356 -4.5144492e-07 -8.5644945e-07 -8.0425194e-07 3.0636662e-07 -0.0065511356 0 17916900 -0.0065511363 -0.0065511363 -4.4516285e-07 -8.4463096e-07 -7.9316031e-07 3.0230271e-07 -0.0065511363 0 17917000 -0.006551137 -0.006551137 -4.3901137e-07 -8.3305019e-07 -7.8229178e-07 2.9830785e-07 -0.006551137 0 17917100 -0.0065511377 -0.0065511377 -4.3298708e-07 -8.2170146e-07 -7.7164101e-07 2.9438122e-07 -0.0065511377 0 17917200 -0.0065511384 -0.0065511384 -4.2708667e-07 -8.105792e-07 -7.6120277e-07 2.9052195e-07 -0.0065511384 0 17917300 -0.0065511391 -0.0065511391 -4.2130694e-07 -7.9967801e-07 -7.5097199e-07 2.867292e-07 -0.0065511391 0 17917400 -0.0065511397 -0.0065511397 -4.1564478e-07 -7.8899263e-07 -7.4094373e-07 2.8300203e-07 -0.0065511397 0 17917500 -0.0065511404 -0.0065511404 -4.1009717e-07 -7.785179e-07 -7.3111314e-07 2.7933953e-07 -0.0065511404 0 17917600 -0.006551141 -0.006551141 -4.0466122e-07 -7.6824888e-07 -7.2147558e-07 2.757408e-07 -0.006551141 0 17917637 -0.0065511413 -0.0065511413 -4.0267764e-07 -7.6450049e-07 -7.1795768e-07 2.7442524e-07 -0.0065511413 0 Loop time of 43.744 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655091463612 -0.00655114127531 -0.00655114128169 Force two-norm initial, final = 3.67812e-05 2.52432e-06 Force max component initial, final = 3.50062e-05 6.29654e-07 Final line search alpha, max atom move = 1 6.29654e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.45 | 39.45 | 39.45 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92111 | 0.92111 | 0.92111 | 0.0 | 2.11 Output | 0.04419 | 0.04419 | 0.04419 | 0.0 | 0.10 Modify | 0.031132 | 0.031132 | 0.031132 | 0.0 | 0.07 Other | | 3.297 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17917637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17917637 -0.0065540784 -0.0065540784 -0.0041184003 0.0029853292 -0.0014144793 -0.013926051 -0.0065540784 0 17917700 -0.0065540927 -0.0065540927 -3.5301738e-06 8.9875562e-05 -2.1610354e-05 -7.885573e-05 -0.0065540927 0 17917800 -0.0065541013 -0.0065541013 -2.8796838e-06 -3.2139949e-06 -4.9504233e-06 -4.7463336e-07 -0.0065541013 0 17917900 -0.0065541095 -0.0065541095 -2.7994254e-06 -3.3128028e-06 -4.7137807e-06 -3.7169271e-07 -0.0065541095 0 17918000 -0.0065541174 -0.0065541174 -2.7221994e-06 -3.2422522e-06 -4.6141317e-06 -3.1021418e-07 -0.0065541174 0 17918100 -0.006554125 -0.006554125 -2.6478289e-06 -3.1730953e-06 -4.5173419e-06 -2.5304955e-07 -0.006554125 0 17918200 -0.0065541323 -0.0065541323 -2.5761872e-06 -3.1057119e-06 -4.4229337e-06 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-3.6705461e-06 1.3319551e-07 -0.0065541873 0 17919200 -0.0065541925 -0.0065541925 -1.9861015e-06 -2.5190064e-06 -3.5967561e-06 1.5745817e-07 -0.0065541925 0 17919300 -0.0065541974 -0.0065541974 -1.937707e-06 -2.4681083e-06 -3.5247443e-06 1.797316e-07 -0.0065541974 0 17919400 -0.0065542022 -0.0065542022 -1.8909308e-06 -2.4184698e-06 -3.4544648e-06 2.0014225e-07 -0.0065542022 0 17919500 -0.0065542068 -0.0065542068 -1.8457067e-06 -2.3700562e-06 -3.385873e-06 2.1880911e-07 -0.0065542068 0 17919600 -0.0065542113 -0.0065542113 -1.8019718e-06 -2.3228342e-06 -3.3189253e-06 2.3584413e-07 -0.0065542113 0 17919700 -0.0065542157 -0.0065542157 -1.7596662e-06 -2.2767714e-06 -3.2535796e-06 2.5135254e-07 -0.0065542157 0 17919800 -0.0065542199 -0.0065542199 -1.7187326e-06 -2.2318362e-06 -3.1897948e-06 2.6543332e-07 -0.0065542199 0 17919900 -0.006554224 -0.006554224 -1.6791165e-06 -2.1879981e-06 -3.1275309e-06 2.7817957e-07 -0.006554224 0 17920000 -0.006554228 -0.006554228 -1.6407659e-06 -2.1452275e-06 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-2.187413e-06 3.572075e-07 -0.0065542835 0 17921900 -0.0065542859 -0.0065542859 -1.0980691e-06 -1.5017784e-06 -2.1486198e-06 3.5619093e-07 -0.0065542859 0 17922000 -0.0065542883 -0.0065542883 -1.0770414e-06 -1.4753055e-06 -2.1107144e-06 3.5489557e-07 -0.0065542883 0 17922100 -0.0065542906 -0.0065542906 -1.0565909e-06 -1.4494429e-06 -2.0736744e-06 3.5334455e-07 -0.0065542906 0 17922200 -0.0065542928 -0.0065542928 -1.0366979e-06 -1.424175e-06 -2.0374782e-06 3.5155952e-07 -0.0065542928 0 17922300 -0.006554295 -0.006554295 -1.0173434e-06 -1.3994864e-06 -2.0021046e-06 3.4956079e-07 -0.006554295 0 17922400 -0.0065542972 -0.0065542972 -9.9850942e-07 -1.3753624e-06 -1.9675332e-06 3.4736732e-07 -0.0065542972 0 17922500 -0.0065542993 -0.0065542993 -9.8017849e-07 -1.3517885e-06 -1.9337438e-06 3.4499683e-07 -0.0065542993 0 17922600 -0.0065543014 -0.0065543014 -9.6233391e-07 -1.3287506e-06 -1.900717e-06 3.4246594e-07 -0.0065543014 0 17922700 -0.0065543034 -0.0065543034 -9.4495963e-07 -1.3062352e-06 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-6.6938801e-07 -9.5411676e-07 1.944606e-07 -0.0065543668 0 17927300 -0.0065543678 -0.0065543678 -4.7034286e-07 -6.6092156e-07 -9.4196477e-07 1.9185775e-07 -0.0065543678 0 17927400 -0.0065543688 -0.0065543688 -4.6445649e-07 -6.5261821e-07 -9.3004765e-07 1.8929639e-07 -0.0065543688 0 17927500 -0.0065543698 -0.0065543698 -4.5868594e-07 -6.4447416e-07 -9.1835994e-07 1.8677628e-07 -0.0065543698 0 17927600 -0.0065543708 -0.0065543708 -4.5302827e-07 -6.3648568e-07 -9.068963e-07 1.8429718e-07 -0.0065543708 0 17927637 -0.0065543711 -0.0065543711 -4.5096297e-07 -6.3356865e-07 -9.0271051e-07 1.8339024e-07 -0.0065543711 0 Loop time of 43.7036 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655407841725 -0.00655437112688 -0.00655437113646 Force two-norm initial, final = 3.90003e-05 3.09586e-06 Force max component initial, final = 3.68184e-05 7.63605e-07 Final line search alpha, max atom move = 1 7.63605e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.312 | 39.312 | 39.312 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.048 | 1.048 | 1.048 | 0.0 | 2.40 Output | 0.044194 | 0.044194 | 0.044194 | 0.0 | 0.10 Modify | 0.067816 | 0.067816 | 0.067816 | 0.0 | 0.16 Other | | 3.232 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17927637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17927637 -0.0065574698 -0.0065574698 -0.0042953909 0.0025178427 -0.0014502924 -0.013953723 -0.0065574698 0 17927700 -0.0065574845 -0.0065574845 -3.4242931e-06 8.6773006e-05 -1.7740062e-05 -7.9305823e-05 -0.0065574845 0 17927800 -0.0065574939 -0.0065574939 -2.7733913e-06 -1.8108177e-06 -5.482005e-06 -1.0273512e-06 -0.0065574939 0 17927900 -0.0065575029 -0.0065575029 -2.6969396e-06 -1.9280506e-06 -5.2501206e-06 -9.1264766e-07 -0.0065575029 0 17928000 -0.0065575116 -0.0065575116 -2.6234211e-06 -1.8863918e-06 -5.1428808e-06 -8.409906e-07 -0.0065575116 0 17928100 -0.00655752 -0.00655752 -2.552647e-06 -1.8455142e-06 -5.0385769e-06 -7.7384972e-07 -0.00655752 0 17928200 -0.0065575281 -0.0065575281 -2.4844943e-06 -1.8057787e-06 -4.9367656e-06 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-0.0065577805 -0.0065577805 -6.2079155e-07 -5.1758145e-07 -1.4271561e-06 8.2362914e-08 -0.0065577805 0 17935500 -0.0065577821 -0.0065577821 -6.1241316e-07 -5.1066654e-07 -1.4075474e-06 8.0974446e-08 -0.0065577821 0 17935600 -0.0065577837 -0.0065577837 -6.0421521e-07 -5.0389165e-07 -1.3883363e-06 7.9582318e-08 -0.0065577837 0 17935700 -0.0065577853 -0.0065577853 -5.9619267e-07 -4.9725336e-07 -1.3695134e-06 7.8188779e-08 -0.0065577853 0 17935800 -0.0065577869 -0.0065577869 -5.883407e-07 -4.9074835e-07 -1.3510696e-06 7.6795902e-08 -0.0065577869 0 17935900 -0.0065577885 -0.0065577885 -5.8065461e-07 -4.843734e-07 -1.332996e-06 7.5405568e-08 -0.0065577885 0 17936000 -0.00655779 -0.00655779 -5.7312985e-07 -4.7812533e-07 -1.3152837e-06 7.4019541e-08 -0.00655779 0 17936100 -0.0065577915 -0.0065577915 -5.6576205e-07 -4.7200112e-07 -1.2979245e-06 7.2639429e-08 -0.0065577915 0 17936200 -0.006557793 -0.006557793 -5.5854695e-07 -4.6599776e-07 -1.2809098e-06 7.1266695e-08 -0.006557793 0 17936300 -0.0065577945 -0.0065577945 -5.5148046e-07 -4.6011237e-07 -1.2642317e-06 6.9902705e-08 -0.0065577945 0 17936400 -0.006557796 -0.006557796 -5.445586e-07 -4.5434212e-07 -1.2478824e-06 6.8548684e-08 -0.006557796 0 17936500 -0.0065577974 -0.0065577974 -5.377775e-07 -4.4868425e-07 -1.231854e-06 6.7205753e-08 -0.0065577974 0 17936600 -0.0065577989 -0.0065577989 -5.3113346e-07 -4.4313611e-07 -1.2161392e-06 6.5874938e-08 -0.0065577989 0 17936700 -0.0065578003 -0.0065578003 -5.2462286e-07 -4.3769508e-07 -1.2007307e-06 6.4557156e-08 -0.0065578003 0 17936800 -0.0065578017 -0.0065578017 -5.1824221e-07 -4.3235863e-07 -1.1856213e-06 6.3253252e-08 -0.0065578017 0 17936900 -0.0065578031 -0.0065578031 -5.1198812e-07 -4.271243e-07 -1.170804e-06 6.1963972e-08 -0.0065578031 0 17937000 -0.0065578045 -0.0065578045 -5.0585731e-07 -4.2198967e-07 -1.1562722e-06 6.0689995e-08 -0.0065578045 0 17937100 -0.0065578058 -0.0065578058 -4.9984661e-07 -4.1695241e-07 -1.1420193e-06 5.9431896e-08 -0.0065578058 0 17937200 -0.0065578072 -0.0065578072 -4.9395292e-07 -4.1201024e-07 -1.1280388e-06 5.819024e-08 -0.0065578072 0 17937300 -0.0065578085 -0.0065578085 -4.8817328e-07 -4.0716095e-07 -1.1143243e-06 5.6965474e-08 -0.0065578085 0 17937400 -0.0065578098 -0.0065578098 -4.8250476e-07 -4.0240236e-07 -1.1008699e-06 5.5758012e-08 -0.0065578098 0 17937500 -0.0065578111 -0.0065578111 -4.769446e-07 -3.9773239e-07 -1.0876696e-06 5.4568201e-08 -0.0065578111 0 17937600 -0.0065578124 -0.0065578124 -4.7149003e-07 -3.9314895e-07 -1.0747175e-06 5.3396349e-08 -0.0065578124 0 17937637 -0.0065578129 -0.0065578129 -4.6949808e-07 -3.9147462e-07 -1.069987e-06 5.2967364e-08 -0.0065578129 0 Loop time of 43.7769 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655746983307 -0.00655781288279 -0.00655781289559 Force two-norm initial, final = 3.89423e-05 3.57811e-06 Force max component initial, final = 3.68791e-05 8.65136e-07 Final line search alpha, max atom move = 1 8.65136e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.124 | 39.124 | 39.124 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0851 | 1.0851 | 1.0851 | 0.0 | 2.48 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.0842 | 0.0842 | 0.0842 | 0.0 | 0.19 Other | | 3.459 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17937637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17937637 -0.0065607011 -0.0065607011 -0.0039464742 0.0023469168 -0.0013762569 -0.012810082 -0.0065607011 0 17937700 -0.0065607142 -0.0065607142 -2.9644248e-06 8.3325516e-05 -1.8152491e-05 -7.4066299e-05 -0.0065607142 0 17937800 -0.0065607231 -0.0065607231 -2.3840263e-06 -2.4210557e-07 -5.6425565e-06 -1.2674168e-06 -0.0065607231 0 17937900 -0.0065607316 -0.0065607316 -2.3198058e-06 -3.8412006e-07 -5.4157686e-06 -1.1595288e-06 -0.0065607316 0 17938000 -0.0065607399 -0.0065607399 -2.2580803e-06 -3.733951e-07 -5.3079254e-06 -1.0929203e-06 -0.0065607399 0 17938100 -0.006560748 -0.006560748 -2.1986706e-06 -3.6277506e-07 -5.2029733e-06 -1.0302633e-06 -0.006560748 0 17938200 -0.0065607557 -0.0065607557 -2.1414722e-06 -3.5261888e-07 -5.1004903e-06 -9.7130742e-07 -0.0065607557 0 17938300 -0.0065607633 -0.0065607633 -2.0863861e-06 -3.4290386e-07 -5.0004139e-06 -9.1584062e-07 -0.0065607633 0 17938400 -0.0065607705 -0.0065607705 -2.0333183e-06 -3.3360761e-07 -4.9026842e-06 -8.6366294e-07 -0.0065607705 0 17938500 -0.0065607776 -0.0065607776 -1.9821793e-06 -3.2470894e-07 -4.8072431e-06 -8.1458575e-07 -0.0065607776 0 17938600 -0.0065607844 -0.0065607844 -1.9328843e-06 -3.1618781e-07 -4.7140339e-06 -7.6843108e-07 -0.0065607844 0 17938700 -0.006560791 -0.006560791 -1.8853526e-06 -3.0802531e-07 -4.6230013e-06 -7.2503107e-07 -0.006560791 0 17938800 -0.0065607975 -0.0065607975 -1.8395074e-06 -3.0020348e-07 -4.5340915e-06 -6.8422732e-07 -0.0065607975 0 17938900 -0.0065608037 -0.0065608037 -1.795276e-06 -2.9270539e-07 -4.4472522e-06 -6.4587041e-07 -0.0065608037 0 17939000 -0.0065608097 -0.0065608097 -1.7525889e-06 -2.8551498e-07 -4.3624323e-06 -6.0981941e-07 -0.0065608097 0 17939100 -0.0065608156 -0.0065608156 -1.7113802e-06 -2.7861708e-07 -4.2795822e-06 -5.7594133e-07 -0.0065608156 0 17939200 -0.0065608213 -0.0065608213 -1.6715871e-06 -2.7199732e-07 -4.1986533e-06 -5.4411073e-07 -0.0065608213 0 17939300 -0.0065608269 -0.0065608269 -1.63315e-06 -2.656421e-07 -4.1195986e-06 -5.1420925e-07 -0.0065608269 0 17939400 -0.0065608323 -0.0065608323 -1.5960119e-06 -2.5953855e-07 -4.0423719e-06 -4.8612526e-07 -0.0065608323 0 17939500 -0.0065608376 -0.0065608376 -1.5601188e-06 -2.5367445e-07 -3.9669286e-06 -4.5975345e-07 -0.0065608376 0 17939600 -0.0065608427 -0.0065608427 -1.5254192e-06 -2.4803827e-07 -3.8932248e-06 -4.3499443e-07 -0.0065608427 0 17939700 -0.0065608477 -0.0065608477 -1.4918638e-06 -2.4261907e-07 -3.8212179e-06 -4.1175449e-07 -0.0065608477 0 17939800 -0.0065608525 -0.0065608525 -1.4594061e-06 -2.3740648e-07 -3.7508665e-06 -3.8994523e-07 -0.0065608525 0 17939900 -0.0065608572 -0.0065608572 -1.4280013e-06 -2.3239069e-07 -3.6821301e-06 -3.6948323e-07 -0.0065608572 0 17940000 -0.0065608619 -0.0065608619 -1.3976071e-06 -2.2756237e-07 -3.6149692e-06 -3.5028982e-07 -0.0065608619 0 17940100 -0.0065608664 -0.0065608664 -1.3681829e-06 -2.2291273e-07 -3.5493452e-06 -3.322908e-07 -0.0065608664 0 17940200 -0.0065608708 -0.0065608708 -1.3396901e-06 -2.1843338e-07 -3.4852207e-06 -3.1541615e-07 -0.0065608708 0 17940300 -0.0065608751 -0.0065608751 -1.3120918e-06 -2.141164e-07 -3.4225592e-06 -2.9959988e-07 -0.0065608751 0 17940400 -0.0065608792 -0.0065608792 -1.2853529e-06 -2.0995428e-07 -3.3613248e-06 -2.8477969e-07 -0.0065608792 0 17940500 -0.0065608833 -0.0065608833 -1.2594399e-06 -2.0593988e-07 -3.3014829e-06 -2.7089687e-07 -0.0065608833 0 17940600 -0.0065608873 -0.0065608873 -1.2343206e-06 -2.0206643e-07 -3.2429994e-06 -2.5789602e-07 -0.0065608873 0 17940700 -0.0065608913 -0.0065608913 -1.2099646e-06 -1.9832752e-07 -3.1858413e-06 -2.457249e-07 -0.0065608913 0 17940800 -0.0065608951 -0.0065608951 -1.1863426e-06 -1.9471706e-07 -3.1299764e-06 -2.3433427e-07 -0.0065608951 0 17940900 -0.0065608988 -0.0065608988 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-0.0065609293 -9.8492315e-07 -1.645384e-07 -2.6358955e-06 -1.5433558e-07 -0.0065609293 0 17941900 -0.0065609324 -0.0065609324 -9.6777873e-07 -1.620166e-07 -2.5923398e-06 -1.489798e-07 -0.0065609324 0 17942000 -0.0065609354 -0.0065609354 -9.5110335e-07 -1.5957013e-07 -2.5497469e-06 -1.4399299e-07 -0.0065609354 0 17942100 -0.0065609384 -0.0065609384 -9.3488056e-07 -1.5719588e-07 -2.5080935e-06 -1.3935227e-07 -0.0065609384 0 17942200 -0.0065609413 -0.0065609413 -9.1909464e-07 -1.5489085e-07 -2.4673569e-06 -1.3503617e-07 -0.0065609413 0 17942300 -0.0065609442 -0.0065609442 -9.0373046e-07 -1.526522e-07 -2.4275148e-06 -1.3102434e-07 -0.0065609442 0 17942400 -0.006560947 -0.006560947 -8.8877356e-07 -1.5047724e-07 -2.3885458e-06 -1.272977e-07 -0.006560947 0 17942500 -0.0065609498 -0.0065609498 -8.7421006e-07 -1.483634e-07 -2.3504285e-06 -1.2383826e-07 -0.0065609498 0 17942600 -0.0065609525 -0.0065609525 -8.6002662e-07 -1.463082e-07 -2.3131426e-06 -1.2062906e-07 -0.0065609525 0 17942700 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17943600 -0.0065609776 -0.0065609776 -7.3651985e-07 -1.2851981e-07 -1.9818271e-06 -9.9212641e-08 -0.0065609776 0 17943700 -0.0065609799 -0.0065609799 -7.2577556e-07 -1.269776e-07 -1.9524647e-06 -9.7884357e-08 -0.0065609799 0 17943800 -0.0065609822 -0.0065609822 -7.1528716e-07 -1.2547223e-07 -1.9237231e-06 -9.6666167e-08 -0.0065609822 0 17943900 -0.0065609844 -0.0065609844 -7.0504672e-07 -1.2400236e-07 -1.8955874e-06 -9.5550411e-08 -0.0065609844 0 17944000 -0.0065609866 -0.0065609866 -6.9504658e-07 -1.2256673e-07 -1.8680431e-06 -9.4529882e-08 -0.0065609866 0 17944100 -0.0065609888 -0.0065609888 -6.8527939e-07 -1.2116415e-07 -1.8410762e-06 -9.3597829e-08 -0.0065609888 0 17944200 -0.006560991 -0.006560991 -6.7573804e-07 -1.1979345e-07 -1.8146728e-06 -9.274789e-08 -0.006560991 0 17944300 -0.0065609931 -0.0065609931 -6.664157e-07 -1.184535e-07 -1.7888195e-06 -9.1974093e-08 -0.0065609931 0 17944400 -0.0065609952 -0.0065609952 -6.5730581e-07 -1.1714328e-07 -1.7635033e-06 -9.1270869e-08 -0.0065609952 0 17944500 -0.0065609973 -0.0065609973 -6.4840199e-07 -1.1586177e-07 -1.7387113e-06 -9.0632944e-08 -0.0065609973 0 17944600 -0.0065609994 -0.0065609994 -6.3969814e-07 -1.1460797e-07 -1.7144311e-06 -9.0055385e-08 -0.0065609994 0 17944700 -0.0065610014 -0.0065610014 -6.3118838e-07 -1.1338101e-07 -1.6906505e-06 -8.9533588e-08 -0.0065610014 0 17944800 -0.0065610034 -0.0065610034 -6.22867e-07 -1.1217997e-07 -1.6673578e-06 -8.9063208e-08 -0.0065610034 0 17944900 -0.0065610054 -0.0065610054 -6.147285e-07 -1.1100398e-07 -1.6445413e-06 -8.8640183e-08 -0.0065610054 0 17945000 -0.0065610073 -0.0065610073 -6.0676763e-07 -1.0985226e-07 -1.6221899e-06 -8.8260726e-08 -0.0065610073 0 17945100 -0.0065610093 -0.0065610093 -5.9897925e-07 -1.0872402e-07 -1.6002925e-06 -8.7921259e-08 -0.0065610093 0 17945200 -0.0065610112 -0.0065610112 -5.9135843e-07 -1.0761851e-07 -1.5788383e-06 -8.761845e-08 -0.0065610112 0 17945300 -0.0065610131 -0.0065610131 -5.8390043e-07 -1.0653502e-07 -1.5578171e-06 -8.7349171e-08 -0.0065610131 0 17945400 -0.006561015 -0.006561015 -5.7660063e-07 -1.0547285e-07 -1.5372185e-06 -8.7110513e-08 -0.006561015 0 17945500 -0.0065610168 -0.0065610168 -5.694546e-07 -1.0443135e-07 -1.5170327e-06 -8.689974e-08 -0.0065610168 0 17945600 -0.0065610187 -0.0065610187 -5.6245805e-07 -1.0340989e-07 -1.49725e-06 -8.6714294e-08 -0.0065610187 0 17945700 -0.0065610205 -0.0065610205 -5.5560683e-07 -1.0240785e-07 -1.4778608e-06 -8.6551796e-08 -0.0065610205 0 17945800 -0.0065610223 -0.0065610223 -5.4889695e-07 -1.0142467e-07 -1.4588561e-06 -8.641004e-08 -0.0065610223 0 17945900 -0.006561024 -0.006561024 -5.4232453e-07 -1.0045977e-07 -1.4402269e-06 -8.6286928e-08 -0.006561024 0 17946000 -0.0065610258 -0.0065610258 -5.3588581e-07 -9.9512607e-08 -1.4219643e-06 -8.6180528e-08 -0.0065610258 0 17946100 -0.0065610275 -0.0065610275 -5.2957718e-07 -9.858268e-08 -1.4040598e-06 -8.6089024e-08 -0.0065610275 0 17946200 -0.0065610292 -0.0065610292 -5.2339515e-07 -9.766948e-08 -1.3865052e-06 -8.6010775e-08 -0.0065610292 0 17946300 -0.006561031 -0.006561031 -5.1733632e-07 -9.6772543e-08 -1.3692922e-06 -8.5944186e-08 -0.006561031 0 17946400 -0.0065610326 -0.0065610326 -5.1139742e-07 -9.5891408e-08 -1.352413e-06 -8.5887817e-08 -0.0065610326 0 17946500 -0.0065610343 -0.0065610343 -5.0557526e-07 -9.5025615e-08 -1.3358599e-06 -8.5840299e-08 -0.0065610343 0 17946600 -0.006561036 -0.006561036 -4.9986678e-07 -9.4174753e-08 -1.3196252e-06 -8.5800399e-08 -0.006561036 0 17946700 -0.0065610376 -0.0065610376 -4.9426902e-07 -9.3338412e-08 -1.3037017e-06 -8.5766944e-08 -0.0065610376 0 17946800 -0.0065610392 -0.0065610392 -4.8877908e-07 -9.2516195e-08 -1.2880822e-06 -8.5738861e-08 -0.0065610392 0 17946900 -0.0065610408 -0.0065610408 -4.8339418e-07 -9.1707716e-08 -1.2727597e-06 -8.5715156e-08 -0.0065610408 0 17947000 -0.0065610424 -0.0065610424 -4.7811163e-07 -9.0912624e-08 -1.2577274e-06 -8.5694899e-08 -0.0065610424 0 17947100 -0.006561044 -0.006561044 -4.7292879e-07 -9.0130553e-08 -1.2429786e-06 -8.5677241e-08 -0.006561044 0 17947200 -0.0065610456 -0.0065610456 -4.6784315e-07 -8.9361174e-08 -1.2285069e-06 -8.5661406e-08 -0.0065610456 0 17947300 -0.0065610471 -0.0065610471 -4.6285224e-07 -8.8604144e-08 -1.2143059e-06 -8.5646673e-08 -0.0065610471 0 17947400 -0.0065610486 -0.0065610486 -4.5795367e-07 -8.7859166e-08 -1.2003695e-06 -8.5632363e-08 -0.0065610486 0 17947500 -0.0065610502 -0.0065610502 -4.5314515e-07 -8.712592e-08 -1.1866917e-06 -8.5617875e-08 -0.0065610502 0 17947600 -0.0065610517 -0.0065610517 -4.4842443e-07 -8.6404114e-08 -1.1732665e-06 -8.5602656e-08 -0.0065610517 0 17947637 -0.0065610522 -0.0065610522 -4.4669958e-07 -8.6139887e-08 -1.1683621e-06 -8.5596728e-08 -0.0065610522 0 Loop time of 43.7922 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656070114205 -0.00656105219577 -0.0065610522107 Force two-norm initial, final = 3.59063e-05 3.86502e-06 Force max component initial, final = 3.38447e-05 9.10371e-07 Final line search alpha, max atom move = 1 9.10371e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.471 | 39.471 | 39.471 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90443 | 0.90443 | 0.90443 | 0.0 | 2.07 Output | 0.0033751 | 0.0033751 | 0.0033751 | 0.0 | 0.01 Modify | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.16 Other | | 3.341 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17947637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17947637 -0.0065634233 -0.0065634233 -0.0031940766 0.0019510541 -0.0011691845 -0.010364099 -0.0065634233 0 17947700 -0.0065634326 -0.0065634326 -2.2248451e-06 7.0812355e-05 -1.6836644e-05 -6.0650246e-05 -0.0065634326 0 17947800 -0.0065634395 -0.0065634395 -1.7663707e-06 9.6029636e-07 -5.1800411e-06 -1.0793673e-06 -0.0065634395 0 17947900 -0.0065634463 -0.0065634463 -1.7212516e-06 8.1630392e-07 -4.98133e-06 -9.9872873e-07 -0.0065634463 0 17948000 -0.0065634528 -0.0065634528 -1.6778946e-06 8.0265436e-07 -4.883846e-06 -9.5249202e-07 -0.0065634528 0 17948100 -0.0065634591 -0.0065634591 -1.6361519e-06 7.8945045e-07 -4.7889629e-06 -9.0894316e-07 -0.0065634591 0 17948200 -0.0065634653 -0.0065634653 -1.5959506e-06 7.7637401e-07 -4.6963204e-06 -8.6790531e-07 -0.0065634653 0 17948300 -0.0065634713 -0.0065634713 -1.5572214e-06 7.6343157e-07 -4.6058616e-06 -8.2923431e-07 -0.0065634713 0 17948400 -0.0065634771 -0.0065634771 -1.5198989e-06 7.5062982e-07 -4.5175322e-06 -7.9279422e-07 -0.0065634771 0 17948500 -0.0065634827 -0.0065634827 -1.4839205e-06 7.3797469e-07 -4.4312793e-06 -7.5845691e-07 -0.0065634827 0 17948600 -0.0065634882 -0.0065634882 -1.449227e-06 7.2547143e-07 -4.3470511e-06 -7.2610151e-07 -0.0065634882 0 17948700 -0.0065634936 -0.0065634936 -1.4157622e-06 7.1312466e-07 -4.2647973e-06 -6.9561403e-07 -0.0065634936 0 17948800 -0.0065634988 -0.0065634988 -1.3834725e-06 7.0093841e-07 -4.184469e-06 -6.6688702e-07 -0.0065634988 0 17948900 -0.0065635038 -0.0065635038 -1.3523071e-06 6.8891614e-07 -4.1060185e-06 -6.3981911e-07 -0.0065635038 0 17949000 -0.0065635088 -0.0065635088 -1.3222176e-06 6.7706082e-07 -4.029399e-06 -6.1431472e-07 -0.0065635088 0 17949100 -0.0065635136 -0.0065635136 -1.293158e-06 6.6537496e-07 -3.9545653e-06 -5.9028372e-07 -0.0065635136 0 17949200 -0.0065635183 -0.0065635183 -1.2650846e-06 6.5386058e-07 -3.8814732e-06 -5.676411e-07 -0.0065635183 0 17949300 -0.0065635228 -0.0065635228 -1.2379556e-06 6.4251936e-07 -3.8100796e-06 -5.4630672e-07 -0.0065635228 0 17949400 -0.0065635273 -0.0065635273 -1.2117316e-06 6.3135256e-07 -3.7403424e-06 -5.2620498e-07 -0.0065635273 0 17949500 -0.0065635316 -0.0065635316 -1.1863747e-06 6.2036111e-07 -3.6722207e-06 -5.0726461e-07 -0.0065635316 0 17949600 -0.0065635359 -0.0065635359 -1.1618491e-06 6.0954561e-07 -3.6056747e-06 -4.8941835e-07 -0.0065635359 0 17949700 -0.0065635401 -0.0065635401 -1.1381206e-06 5.9890636e-07 -3.5406653e-06 -4.7260285e-07 -0.0065635401 0 17949800 -0.0065635441 -0.0065635441 -1.1151565e-06 5.8844342e-07 -3.4771547e-06 -4.5675832e-07 -0.0065635441 0 17949900 -0.0065635481 -0.0065635481 -1.0929259e-06 5.7815657e-07 -3.4151059e-06 -4.4182839e-07 -0.0065635481 0 17950000 -0.006563552 -0.006563552 -1.0713991e-06 5.6804536e-07 -3.3544828e-06 -4.2775991e-07 -0.006563552 0 17950100 -0.0065635558 -0.0065635558 -1.050548e-06 5.5810914e-07 -3.2952503e-06 -4.1450275e-07 -0.0065635558 0 17950200 -0.0065635596 -0.0065635596 -1.0303456e-06 5.4834707e-07 -3.2373742e-06 -4.0200967e-07 -0.0065635596 0 17950300 -0.0065635632 -0.0065635632 -1.0107663e-06 5.387581e-07 -3.1808209e-06 -3.9023609e-07 -0.0065635632 0 17950400 -0.0065635668 -0.0065635668 -9.9178563e-07 5.2934109e-07 -3.125558e-06 -3.7914e-07 -0.0065635668 0 17950500 -0.0065635703 -0.0065635703 -9.7338024e-07 5.2009468e-07 -3.0715536e-06 -3.6868178e-07 -0.0065635703 0 17950600 -0.0065635738 -0.0065635738 -9.5552785e-07 5.1101741e-07 -3.0187769e-06 -3.5882408e-07 -0.0065635738 0 17950700 -0.0065635771 -0.0065635771 -9.3820716e-07 5.0210773e-07 -2.9671975e-06 -3.4953167e-07 -0.0065635771 0 17950800 -0.0065635805 -0.0065635805 -9.2139789e-07 4.9336391e-07 -2.9167862e-06 -3.4077138e-07 -0.0065635805 0 17950900 -0.0065635837 -0.0065635837 -9.050806e-07 4.8478419e-07 -2.8675141e-06 -3.3251188e-07 -0.0065635837 0 17951000 -0.0065635869 -0.0065635869 -8.8923678e-07 4.763667e-07 -2.8193533e-06 -3.247237e-07 -0.0065635869 0 17951100 -0.0065635901 -0.0065635901 -8.7384869e-07 4.6810948e-07 -2.7722766e-06 -3.1737897e-07 -0.0065635901 0 17951200 -0.0065635931 -0.0065635931 -8.5889941e-07 4.6001054e-07 -2.7262572e-06 -3.1045153e-07 -0.0065635931 0 17951300 -0.0065635962 -0.0065635962 -8.4437273e-07 4.5206777e-07 -2.6812694e-06 -3.0391661e-07 -0.0065635962 0 17951400 -0.0065635992 -0.0065635992 -8.3025317e-07 4.4427907e-07 -2.6372877e-06 -2.9775094e-07 -0.0065635992 0 17951500 -0.0065636021 -0.0065636021 -8.1652594e-07 4.3664224e-07 -2.5942875e-06 -2.9193258e-07 -0.0065636021 0 17951600 -0.006563605 -0.006563605 -8.0317684e-07 4.2915511e-07 -2.5522448e-06 -2.8644082e-07 -0.006563605 0 17951700 -0.0065636078 -0.0065636078 -7.9019229e-07 4.2181543e-07 -2.5111362e-06 -2.8125616e-07 -0.0065636078 0 17951800 -0.0065636106 -0.0065636106 -7.7755934e-07 4.1462091e-07 -2.4709387e-06 -2.7636023e-07 -0.0065636106 0 17951900 -0.0065636134 -0.0065636134 -7.6526553e-07 4.0756929e-07 -2.4316302e-06 -2.7173572e-07 -0.0065636134 0 17952000 -0.0065636161 -0.0065636161 -7.5329894e-07 4.0065826e-07 -2.3931888e-06 -2.673663e-07 -0.0065636161 0 17952100 -0.0065636188 -0.0065636188 -7.4164819e-07 3.938855e-07 -2.3555934e-06 -2.6323662e-07 -0.0065636188 0 17952200 -0.0065636214 -0.0065636214 -7.3030231e-07 3.872487e-07 -2.3188234e-06 -2.5933218e-07 -0.0065636214 0 17952300 -0.006563624 -0.006563624 -7.1925083e-07 3.8074554e-07 -2.2828587e-06 -2.5563936e-07 -0.006563624 0 17952400 -0.0065636266 -0.0065636266 -7.0848369e-07 3.7437369e-07 -2.2476795e-06 -2.521453e-07 -0.0065636266 0 17952500 -0.0065636291 -0.0065636291 -6.9799126e-07 3.6813083e-07 -2.2132667e-06 -2.488379e-07 -0.0065636291 0 17952600 -0.0065636316 -0.0065636316 -6.8776429e-07 3.6201466e-07 -2.1796018e-06 -2.4570575e-07 -0.0065636316 0 17952700 -0.006563634 -0.006563634 -6.7779391e-07 3.5602286e-07 -2.1466664e-06 -2.4273815e-07 -0.006563634 0 17952800 -0.0065636365 -0.0065636365 -6.6807159e-07 3.5015317e-07 -2.114443e-06 -2.3992497e-07 -0.0065636365 0 17952900 -0.0065636389 -0.0065636389 -6.5858916e-07 3.444033e-07 -2.0829141e-06 -2.3725669e-07 -0.0065636389 0 17953000 -0.0065636412 -0.0065636412 -6.4933878e-07 3.3877098e-07 -2.0520629e-06 -2.3472439e-07 -0.0065636412 0 17953100 -0.0065636436 -0.0065636436 -6.4031289e-07 3.3325398e-07 -2.0218731e-06 -2.323196e-07 -0.0065636436 0 17953200 -0.0065636459 -0.0065636459 -6.3150426e-07 3.2785009e-07 -1.9923285e-06 -2.3003441e-07 -0.0065636459 0 17953300 -0.0065636481 -0.0065636481 -6.2290591e-07 3.225571e-07 -1.9634135e-06 -2.2786135e-07 -0.0065636481 0 17953400 -0.0065636504 -0.0065636504 -6.1451117e-07 3.1737284e-07 -1.935113e-06 -2.2579336e-07 -0.0065636504 0 17953500 -0.0065636526 -0.0065636526 -6.0631358e-07 3.1229516e-07 -1.907412e-06 -2.2382387e-07 -0.0065636526 0 17953600 -0.0065636548 -0.0065636548 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-0.0065637206 -0.0065637206 -3.9977742e-07 1.8234599e-07 -1.1970326e-06 -1.8464562e-07 -0.0065637206 0 17957300 -0.0065637222 -0.0065637222 -3.9600974e-07 1.8001385e-07 -1.184078e-06 -1.8396506e-07 -0.0065637222 0 17957400 -0.0065637237 -0.0065637237 -3.9230778e-07 1.7772723e-07 -1.1713603e-06 -1.8329029e-07 -0.0065637237 0 17957500 -0.0065637252 -0.0065637252 -3.8866996e-07 1.7548513e-07 -1.1588742e-06 -1.8262084e-07 -0.0065637252 0 17957600 -0.0065637267 -0.0065637267 -3.8509471e-07 1.7328653e-07 -1.1466144e-06 -1.8195629e-07 -0.0065637267 0 17957637 -0.0065637273 -0.0065637273 -3.8378741e-07 1.7248389e-07 -1.1421346e-06 -1.8171156e-07 -0.0065637273 0 Loop time of 43.8148 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656342329555 -0.00656372727677 -0.00656372729178 Force two-norm initial, final = 2.92783e-05 3.87358e-06 Force max component initial, final = 2.73737e-05 8.79739e-07 Final line search alpha, max atom move = 1 8.79739e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.441 | 39.441 | 39.441 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96246 | 0.96246 | 0.96246 | 0.0 | 2.20 Output | 0.060606 | 0.060606 | 0.060606 | 0.0 | 0.14 Modify | 0.051629 | 0.051629 | 0.051629 | 0.0 | 0.12 Other | | 3.299 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17957637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17957637 -0.006565236 -0.006565236 -0.0020061697 0.001311397 -0.00080987532 -0.0065200308 -0.006565236 0 17957700 -0.0065652405 -0.0065652405 -1.3311303e-06 4.759794e-05 -1.3205097e-05 -3.8386234e-05 -0.0065652405 0 17957800 -0.0065652446 -0.0065652446 -1.0454963e-06 1.2798224e-06 -3.8525933e-06 -5.6371815e-07 -0.0065652446 0 17957900 -0.0065652485 -0.0065652485 -1.0223785e-06 1.1690393e-06 -3.7122639e-06 -5.2391091e-07 -0.0065652485 0 17958000 -0.0065652524 -0.0065652524 -1.0001374e-06 1.1471406e-06 -3.6415524e-06 -5.0600042e-07 -0.0065652524 0 17958100 -0.0065652561 -0.0065652561 -9.7867886e-07 1.1258961e-06 -3.57275e-06 -4.8918272e-07 -0.0065652561 0 17958200 -0.0065652598 -0.0065652598 -9.5796829e-07 1.1050779e-06 -3.5056068e-06 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-0.0065654165 -3.504945e-07 3.5010703e-07 -1.1886896e-06 -2.1290093e-07 -0.0065654165 0 17965500 -0.0065654179 -0.0065654179 -3.473034e-07 3.4574764e-07 -1.1754424e-06 -2.1221549e-07 -0.0065654179 0 17965600 -0.0065654194 -0.0065654194 -3.441698e-07 3.4147542e-07 -1.1624501e-06 -2.1153472e-07 -0.0065654194 0 17965700 -0.0065654208 -0.0065654208 -3.4109222e-07 3.3728833e-07 -1.1497068e-06 -2.1085821e-07 -0.0065654208 0 17965800 -0.0065654222 -0.0065654222 -3.3806922e-07 3.3318438e-07 -1.1372065e-06 -2.1018555e-07 -0.0065654222 0 17965900 -0.0065654236 -0.0065654236 -3.350994e-07 3.2916163e-07 -1.1249435e-06 -2.0951631e-07 -0.0065654236 0 17966000 -0.0065654251 -0.0065654251 -3.3218142e-07 3.2521819e-07 -1.1129123e-06 -2.0885018e-07 -0.0065654251 0 17966100 -0.0065654264 -0.0065654264 -3.2931396e-07 3.2135221e-07 -1.1011073e-06 -2.0818683e-07 -0.0065654264 0 17966200 -0.0065654278 -0.0065654278 -3.2649577e-07 3.1756189e-07 -1.0895232e-06 -2.0752597e-07 -0.0065654278 0 17966300 -0.0065654292 -0.0065654292 -3.2372563e-07 3.1384545e-07 -1.078155e-06 -2.0686733e-07 -0.0065654292 0 17966400 -0.0065654306 -0.0065654306 -3.2100234e-07 3.1020119e-07 -1.0669975e-06 -2.0621069e-07 -0.0065654306 0 17966500 -0.0065654319 -0.0065654319 -3.1832473e-07 3.0662745e-07 -1.0560458e-06 -2.055558e-07 -0.0065654319 0 17966600 -0.0065654333 -0.0065654333 -3.1569171e-07 3.0312257e-07 -1.0452952e-06 -2.0490248e-07 -0.0065654333 0 17966700 -0.0065654346 -0.0065654346 -3.131022e-07 2.9968496e-07 -1.034741e-06 -2.0425056e-07 -0.0065654346 0 17966800 -0.006565436 -0.006565436 -3.1055514e-07 2.9631308e-07 -1.0243786e-06 -2.0359986e-07 -0.006565436 0 17966900 -0.0065654373 -0.0065654373 -3.0804951e-07 2.930054e-07 -1.0142037e-06 -2.0295024e-07 -0.0065654373 0 17967000 -0.0065654386 -0.0065654386 -3.0558433e-07 2.8976043e-07 -1.0042118e-06 -2.0230158e-07 -0.0065654386 0 17967100 -0.0065654399 -0.0065654399 -3.0315864e-07 2.8657675e-07 -9.9439888e-07 -2.0165378e-07 -0.0065654399 0 17967200 -0.0065654412 -0.0065654412 -3.0077151e-07 2.8345293e-07 -9.8476072e-07 -2.0100672e-07 -0.0065654412 0 17967300 -0.0065654425 -0.0065654425 -2.9842202e-07 2.8038761e-07 -9.7529337e-07 -2.0036031e-07 -0.0065654425 0 17967400 -0.0065654438 -0.0065654438 -2.9610933e-07 2.7737943e-07 -9.6599294e-07 -1.9971449e-07 -0.0065654438 0 17967500 -0.0065654451 -0.0065654451 -2.9383256e-07 2.7442711e-07 -9.5685561e-07 -1.9906919e-07 -0.0065654451 0 17967600 -0.0065654463 -0.0065654463 -2.9159091e-07 2.7152935e-07 -9.4787771e-07 -1.9842436e-07 -0.0065654463 0 17967637 -0.0065654468 -0.0065654468 -2.9077023e-07 2.7047076e-07 -9.4459557e-07 -1.9818588e-07 -0.0065654468 0 Loop time of 43.8656 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656523600691 -0.00656544677155 -0.00656544678415 Force two-norm initial, final = 1.88288e-05 3.54988e-06 Force max component initial, final = 1.72164e-05 7.57121e-07 Final line search alpha, max atom move = 1 7.57121e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1868 | 1.1868 | 1.1868 | 0.0 | 2.71 Output | 0.023781 | 0.023781 | 0.023781 | 0.0 | 0.05 Modify | 0.031168 | 0.031168 | 0.031168 | 0.0 | 0.07 Other | | 3.125 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17967637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17967637 -0.0065657842 -0.0065657842 -0.00044203061 0.00045416909 -0.00031115802 -0.0014691029 -0.0065657842 0 17967700 -0.0065657853 -0.0065657853 -4.6846909e-07 1.4609789e-05 -7.1206327e-06 -8.8945631e-06 -0.0065657853 0 17967800 -0.0065657869 -0.0065657869 -4.0096418e-07 5.8318227e-07 -1.6071253e-06 -1.7894944e-07 -0.0065657869 0 17967900 -0.0065657884 -0.0065657884 -3.9587359e-07 5.4430291e-07 -1.5583765e-06 -1.7354722e-07 -0.0065657884 0 17968000 -0.0065657899 -0.0065657899 -3.9093463e-07 5.3528427e-07 -1.5347469e-06 -1.733413e-07 -0.0065657899 0 17968100 -0.0065657914 -0.0065657914 -3.8611995e-07 5.2655068e-07 -1.5117411e-06 -1.7316941e-07 -0.0065657914 0 17968200 -0.0065657929 -0.0065657929 -3.8142519e-07 5.1802051e-07 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4.4959791e-07 -1.3090079e-06 -1.7241182e-07 -0.0065658056 0 17969200 -0.0065658069 -0.0065658069 -3.402439e-07 4.4284067e-07 -1.2911885e-06 -1.7238391e-07 -0.0065658069 0 17969300 -0.0065658083 -0.0065658083 -3.3662997e-07 4.3623718e-07 -1.273769e-06 -1.7235806e-07 -0.0065658083 0 17969400 -0.0065658096 -0.0065658096 -3.330962e-07 4.2978356e-07 -1.2567391e-06 -1.7233305e-07 -0.0065658096 0 17969500 -0.006565811 -0.006565811 -3.2964008e-07 4.2347604e-07 -1.2400885e-06 -1.7230777e-07 -0.006565811 0 17969600 -0.0065658123 -0.0065658123 -3.2625919e-07 4.1731092e-07 -1.2238073e-06 -1.722812e-07 -0.0065658123 0 17969700 -0.0065658136 -0.0065658136 -3.2295119e-07 4.1128462e-07 -1.2078857e-06 -1.7225244e-07 -0.0065658136 0 17969800 -0.0065658149 -0.0065658149 -3.1971385e-07 4.0539365e-07 -1.1923145e-06 -1.7222066e-07 -0.0065658149 0 17969900 -0.0065658162 -0.0065658162 -3.1654502e-07 3.9963456e-07 -1.1770845e-06 -1.7218511e-07 -0.0065658162 0 17970000 -0.0065658174 -0.0065658174 -3.1344263e-07 3.9400405e-07 -1.1621868e-06 -1.7214511e-07 -0.0065658174 0 17970100 -0.0065658187 -0.0065658187 -3.1040469e-07 3.8849887e-07 -1.1476128e-06 -1.7210008e-07 -0.0065658187 0 17970200 -0.00656582 -0.00656582 -3.0742926e-07 3.8311585e-07 -1.1333541e-06 -1.7204948e-07 -0.00656582 0 17970300 -0.0065658212 -0.0065658212 -3.0451451e-07 3.778519e-07 -1.1194026e-06 -1.7199284e-07 -0.0065658212 0 17970400 -0.0065658225 -0.0065658225 -3.0165865e-07 3.7270404e-07 -1.1057503e-06 -1.7192972e-07 -0.0065658225 0 17970500 -0.0065658237 -0.0065658237 -2.9885995e-07 3.6766934e-07 -1.0923894e-06 -1.7185978e-07 -0.0065658237 0 17970600 -0.0065658249 -0.0065658249 -2.9611678e-07 3.6274492e-07 -1.0793126e-06 -1.7178271e-07 -0.0065658249 0 17970700 -0.0065658261 -0.0065658261 -2.9342753e-07 3.5792803e-07 -1.0665124e-06 -1.7169821e-07 -0.0065658261 0 17970800 -0.0065658274 -0.0065658274 -2.9079066e-07 3.5321594e-07 -1.0539819e-06 -1.7160607e-07 -0.0065658274 0 17970900 -0.0065658286 -0.0065658286 -2.8820469e-07 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-2.6700057e-07 3.1131156e-07 -9.4207662e-07 -1.7023663e-07 -0.0065658391 0 17971900 -0.0065658402 -0.0065658402 -2.648524e-07 3.0759241e-07 -9.3209559e-07 -1.7005402e-07 -0.0065658402 0 17972000 -0.0065658413 -0.0065658413 -2.6274181e-07 3.0395057e-07 -9.2231279e-07 -1.6986322e-07 -0.0065658413 0 17972100 -0.0065658424 -0.0065658424 -2.6066782e-07 3.003841e-07 -9.1272327e-07 -1.6966429e-07 -0.0065658424 0 17972200 -0.0065658435 -0.0065658435 -2.5862949e-07 2.9689112e-07 -9.0332224e-07 -1.6945734e-07 -0.0065658435 0 17972300 -0.0065658447 -0.0065658447 -2.5662588e-07 2.9346982e-07 -8.94105e-07 -1.6924245e-07 -0.0065658447 0 17972400 -0.0065658458 -0.0065658458 -2.5465612e-07 2.901184e-07 -8.85067e-07 -1.6901976e-07 -0.0065658458 0 17972500 -0.0065658468 -0.0065658468 -2.5271933e-07 2.8683517e-07 -8.7620382e-07 -1.6878936e-07 -0.0065658468 0 17972600 -0.0065658479 -0.0065658479 -2.5081471e-07 2.836184e-07 -8.6751115e-07 -1.6855138e-07 -0.0065658479 0 17972700 -0.006565849 -0.006565849 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-0.0065658845 -0.0065658845 -1.9722226e-07 1.9932043e-07 -6.3518478e-07 -1.5580244e-07 -0.0065658845 0 17976400 -0.0065658854 -0.0065658854 -1.9611401e-07 1.9772967e-07 -6.3068357e-07 -1.5538813e-07 -0.0065658854 0 17976500 -0.0065658863 -0.0065658863 -1.9501908e-07 1.9616503e-07 -6.2625041e-07 -1.5497186e-07 -0.0065658863 0 17976600 -0.0065658872 -0.0065658872 -1.9393724e-07 1.9462589e-07 -6.2188386e-07 -1.5455375e-07 -0.0065658872 0 17976700 -0.0065658881 -0.0065658881 -1.9286821e-07 1.931117e-07 -6.1758244e-07 -1.5413389e-07 -0.0065658881 0 17976800 -0.006565889 -0.006565889 -1.9181176e-07 1.9162189e-07 -6.1334477e-07 -1.537124e-07 -0.006565889 0 17976900 -0.0065658898 -0.0065658898 -1.9076764e-07 1.9015592e-07 -6.0916946e-07 -1.5328938e-07 -0.0065658898 0 17977000 -0.0065658907 -0.0065658907 -1.8973561e-07 1.8871328e-07 -6.050552e-07 -1.5286491e-07 -0.0065658907 0 17977100 -0.0065658916 -0.0065658916 -1.8871544e-07 1.8729344e-07 -6.0100066e-07 -1.524391e-07 -0.0065658916 0 17977200 -0.0065658925 -0.0065658925 -1.8770691e-07 1.858959e-07 -5.9700458e-07 -1.5201204e-07 -0.0065658925 0 17977300 -0.0065658933 -0.0065658933 -1.8670979e-07 1.8452017e-07 -5.9306574e-07 -1.5158381e-07 -0.0065658933 0 17977400 -0.0065658942 -0.0065658942 -1.8572388e-07 1.8316579e-07 -5.8918291e-07 -1.5115453e-07 -0.0065658942 0 17977500 -0.0065658951 -0.0065658951 -1.8474898e-07 1.8183226e-07 -5.8535494e-07 -1.5072426e-07 -0.0065658951 0 17977600 -0.0065658959 -0.0065658959 -1.8378486e-07 1.8051916e-07 -5.8158067e-07 -1.5029308e-07 -0.0065658959 0 17977637 -0.0065658962 -0.0065658962 -1.8343083e-07 1.800384e-07 -5.8019757e-07 -1.5013334e-07 -0.0065658962 0 Loop time of 43.652 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656578424645 -0.00656589621745 -0.00656589622596 Force two-norm initial, final = 5.71558e-06 2.91786e-06 Force max component initial, final = 3.87859e-06 5.76281e-07 Final line search alpha, max atom move = 1 5.76281e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0521 | 1.0521 | 1.0521 | 0.0 | 2.41 Output | 0.064672 | 0.064672 | 0.064672 | 0.0 | 0.15 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 0.20 Other | | 3.044 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17977637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17977637 -0.0065648974 -0.0065648974 0.0013149273 -0.00053047256 0.00026667467 0.0042085798 -0.0065648974 0 17977700 -0.0065648988 -0.0065648988 2.1773638e-07 -2.3349256e-05 6.7711798e-07 2.3325348e-05 -0.0065648988 0 17977800 -0.0065648999 -0.0065648999 3.519591e-08 -5.2334829e-07 1.2367727e-06 -6.0783671e-07 -0.0065648999 0 17977900 -0.0065649009 -0.0065649009 3.2683247e-08 -4.6917338e-07 1.1689401e-06 -6.01717e-07 -0.0065649009 0 17978000 -0.0065649019 -0.0065649019 3.0199796e-08 -4.5350777e-07 1.1279579e-06 -5.8385079e-07 -0.0065649019 0 17978100 -0.0065649029 -0.0065649029 2.7713283e-08 -4.3844082e-07 1.0883016e-06 -5.6672097e-07 -0.0065649029 0 17978200 -0.0065649039 -0.0065649039 2.5228893e-08 -4.2386307e-07 1.0498498e-06 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-4.2928134e-07 -0.0065649117 0 17979200 -0.0065649125 -0.0065649125 1.3544598e-09 -3.0147845e-07 7.2386712e-07 -4.1832529e-07 -0.0065649125 0 17979300 -0.0065649132 -0.0065649132 -8.7576789e-10 -2.9127133e-07 6.9642935e-07 -4.0778532e-07 -0.0065649132 0 17979400 -0.006564914 -0.006564914 -3.0700855e-09 -2.813843e-07 6.6981654e-07 -3.9764249e-07 -0.006564914 0 17979500 -0.0065649148 -0.0065649148 -5.2273783e-09 -2.7180653e-07 6.4400327e-07 -3.8787888e-07 -0.0065649148 0 17979600 -0.0065649155 -0.0065649155 -7.3467036e-09 -2.6252758e-07 6.1896491e-07 -3.7847744e-07 -0.0065649155 0 17979700 -0.0065649162 -0.0065649162 -9.4272874e-09 -2.5353744e-07 5.9467763e-07 -3.6942205e-07 -0.0065649162 0 17979800 -0.0065649169 -0.0065649169 -1.1468484e-08 -2.4482643e-07 5.7111833e-07 -3.6069735e-07 -0.0065649169 0 17979900 -0.0065649177 -0.0065649177 -1.3469787e-08 -2.3638523e-07 5.4826466e-07 -3.522888e-07 -0.0065649177 0 17980000 -0.0065649184 -0.0065649184 -1.5430822e-08 -2.2820488e-07 5.2609499e-07 -3.4418258e-07 -0.0065649184 0 17980100 -0.006564919 -0.006564919 -1.7351319e-08 -2.2027674e-07 5.0458835e-07 -3.3636557e-07 -0.006564919 0 17980200 -0.0065649197 -0.0065649197 -1.923111e-08 -2.1259248e-07 4.8372445e-07 -3.288253e-07 -0.0065649197 0 17980300 -0.0065649204 -0.0065649204 -2.1070101e-08 -2.0514406e-07 4.6348365e-07 -3.2154989e-07 -0.0065649204 0 17980400 -0.0065649211 -0.0065649211 -2.2868323e-08 -1.9792375e-07 4.4384688e-07 -3.145281e-07 -0.0065649211 0 17980500 -0.0065649217 -0.0065649217 -2.4625843e-08 -1.9092408e-07 4.2479575e-07 -3.077492e-07 -0.0065649217 0 17980600 -0.0065649224 -0.0065649224 -2.6342826e-08 -1.8413787e-07 4.0631239e-07 -3.0120299e-07 -0.0065649224 0 17980700 -0.006564923 -0.006564923 -2.8019465e-08 -1.7755816e-07 3.8837952e-07 -2.9487976e-07 -0.006564923 0 17980800 -0.0065649237 -0.0065649237 -2.9656066e-08 -1.7117828e-07 3.7098039e-07 -2.8877031e-07 -0.0065649237 0 17980900 -0.0065649243 -0.0065649243 -3.1252915e-08 -1.6499173e-07 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2.2301684e-07 -2.3768788e-07 -0.0065649298 0 17981900 -0.0065649304 -0.0065649304 -4.5133137e-08 -1.1249109e-07 2.1052291e-07 -2.3343123e-07 -0.0065649304 0 17982000 -0.006564931 -0.006564931 -4.6323941e-08 -1.0806414e-07 1.9839839e-07 -2.2930607e-07 -0.006564931 0 17982100 -0.0065649315 -0.0065649315 -4.7481229e-08 -1.0376845e-07 1.8663219e-07 -2.2530742e-07 -0.0065649315 0 17982200 -0.0065649321 -0.0065649321 -4.8605622e-08 -9.9599919e-08 1.7521357e-07 -2.2143052e-07 -0.0065649321 0 17982300 -0.0065649327 -0.0065649327 -4.9697741e-08 -9.5554605e-08 1.6413214e-07 -2.1767076e-07 -0.0065649327 0 17982400 -0.0065649333 -0.0065649333 -5.0758212e-08 -9.1628648e-08 1.5337783e-07 -2.1402381e-07 -0.0065649333 0 17982500 -0.0065649338 -0.0065649338 -5.1787663e-08 -8.7818362e-08 1.4294085e-07 -2.1048548e-07 -0.0065649338 0 17982600 -0.0065649344 -0.0065649344 -5.2786722e-08 -8.4120169e-08 1.3281176e-07 -2.0705176e-07 -0.0065649344 0 17982700 -0.0065649349 -0.0065649349 -5.3756021e-08 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-7.3622533e-08 -1.9497774e-09 -9.0408488e-08 -1.2850933e-07 -0.0065649534 0 17986400 -0.0065649538 -0.0065649538 -7.3870628e-08 -7.2975157e-10 -9.3645227e-08 -1.272369e-07 -0.0065649538 0 17986500 -0.0065649543 -0.0065649543 -7.4107326e-08 4.5570514e-10 -9.6784806e-08 -1.2599288e-07 -0.0065649543 0 17986600 -0.0065649548 -0.0065649548 -7.4332937e-08 1.6075674e-09 -9.9829984e-08 -1.247764e-07 -0.0065649548 0 17986700 -0.0065649553 -0.0065649553 -7.4547763e-08 2.7268101e-09 -1.0278343e-07 -1.2358667e-07 -0.0065649553 0 17986800 -0.0065649557 -0.0065649557 -7.4752102e-08 3.8143584e-09 -1.0564777e-07 -1.224229e-07 -0.0065649557 0 17986900 -0.0065649562 -0.0065649562 -7.494625e-08 4.8711082e-09 -1.0842552e-07 -1.2128434e-07 -0.0065649562 0 17987000 -0.0065649567 -0.0065649567 -7.5130474e-08 5.8979585e-09 -1.1111913e-07 -1.2017025e-07 -0.0065649567 0 17987100 -0.0065649571 -0.0065649571 -7.5305063e-08 6.8957253e-09 -1.1373099e-07 -1.1907993e-07 -0.0065649571 0 17987200 -0.0065649576 -0.0065649576 -7.5470268e-08 7.8652557e-09 -1.1626339e-07 -1.1801267e-07 -0.0065649576 0 17987300 -0.0065649581 -0.0065649581 -7.5626368e-08 8.8073355e-09 -1.1871858e-07 -1.1696786e-07 -0.0065649581 0 17987400 -0.0065649585 -0.0065649585 -7.5773604e-08 9.7227495e-09 -1.2109874e-07 -1.1594482e-07 -0.0065649585 0 17987500 -0.006564959 -0.006564959 -7.591223e-08 1.061224e-08 -1.2340598e-07 -1.1494295e-07 -0.006564959 0 17987600 -0.0065649594 -0.0065649594 -7.6042479e-08 1.1476545e-08 -1.2564234e-07 -1.1396164e-07 -0.0065649594 0 17987637 -0.0065649596 -0.0065649596 -7.6088596e-08 1.1790092e-08 -1.2645224e-07 -1.1360364e-07 -0.0065649596 0 Loop time of 43.6992 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656489736392 -0.00656495960526 -0.00656495960982 Force two-norm initial, final = 1.1701e-05 2.13664e-06 Force max component initial, final = 1.11106e-05 4.08854e-07 Final line search alpha, max atom move = 1 4.08854e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.187 | 39.187 | 39.187 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98212 | 0.98212 | 0.98212 | 0.0 | 2.25 Output | 0.0034566 | 0.0034566 | 0.0034566 | 0.0 | 0.01 Modify | 0.027109 | 0.027109 | 0.027109 | 0.0 | 0.06 Other | | 3.499 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17987637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17987637 -0.0065629203 -0.0065629203 0.0026412694 -0.001590566 0.00048201228 0.0090323619 -0.0065629203 0 17987700 -0.0065629259 -0.0065629259 6.6950088e-07 -5.4452691e-05 6.4280597e-06 5.0033134e-05 -0.0065629259 0 17987800 -0.0065629291 -0.0065629291 2.7582731e-07 -9.1792634e-07 3.9546709e-06 -2.2092626e-06 -0.0065629291 0 17987900 -0.0065629321 -0.0065629321 2.7639129e-07 -7.982477e-07 3.7763728e-06 -2.1489513e-06 -0.0065629321 0 17988000 -0.006562935 -0.006562935 2.7647542e-07 -7.7191755e-07 3.6671915e-06 -2.0658477e-06 -0.006562935 0 17988100 -0.0065629377 -0.0065629377 2.7603004e-07 -7.4683126e-07 3.5616186e-06 -1.9866972e-06 -0.0065629377 0 17988200 -0.0065629403 -0.0065629403 2.751052e-07 -7.2271722e-07 3.4593345e-06 -1.9113017e-06 -0.0065629403 0 17988300 -0.0065629428 -0.0065629428 2.7374731e-07 -6.9953067e-07 3.360229e-06 -1.8394564e-06 -0.0065629428 0 17988400 -0.0065629451 -0.0065629451 2.7199923e-07 -6.7722972e-07 3.2641964e-06 -1.770969e-06 -0.0065629451 0 17988500 -0.0065629474 -0.0065629474 2.699005e-07 -6.5577471e-07 3.1711346e-06 -1.7056584e-06 -0.0065629474 0 17988600 -0.0065629495 -0.0065629495 2.674876e-07 -6.3512799e-07 3.0809452e-06 -1.6433545e-06 -0.0065629495 0 17988700 -0.0065629515 -0.0065629515 2.6479418e-07 -6.1525383e-07 2.9935333e-06 -1.5838969e-06 -0.0065629515 0 17988800 -0.0065629535 -0.0065629535 2.6185122e-07 -5.9611833e-07 2.908807e-06 -1.527135e-06 -0.0065629535 0 17988900 -0.0065629553 -0.0065629553 2.5868727e-07 -5.7768932e-07 2.8266779e-06 -1.4729268e-06 -0.0065629553 0 17989000 -0.0065629571 -0.0065629571 2.553286e-07 -5.5993622e-07 2.7470607e-06 -1.4211386e-06 -0.0065629571 0 17989100 -0.0065629588 -0.0065629588 2.5179937e-07 -5.4283001e-07 2.6698728e-06 -1.3716447e-06 -0.0065629588 0 17989200 -0.0065629604 -0.0065629604 2.481218e-07 -5.2634306e-07 2.5950347e-06 -1.3243263e-06 -0.0065629604 0 17989300 -0.0065629619 -0.0065629619 2.4431628e-07 -5.1044914e-07 2.5224696e-06 -1.2790716e-06 -0.0065629619 0 17989400 -0.0065629634 -0.0065629634 2.4040155e-07 -4.9512329e-07 2.4521033e-06 -1.2357754e-06 -0.0065629634 0 17989500 -0.0065629648 -0.0065629648 2.3639476e-07 -4.8034177e-07 2.3838642e-06 -1.1943381e-06 -0.0065629648 0 17989600 -0.0065629661 -0.0065629661 2.3231163e-07 -4.6608196e-07 2.3176831e-06 -1.1546662e-06 -0.0065629661 0 17989700 -0.0065629674 -0.0065629674 2.2816656e-07 -4.5232238e-07 2.2534932e-06 -1.1166711e-06 -0.0065629674 0 17989800 -0.0065629687 -0.0065629687 2.2397272e-07 -4.390425e-07 2.1912301e-06 -1.0802694e-06 -0.0065629687 0 17989900 -0.0065629699 -0.0065629699 2.1974209e-07 -4.2622282e-07 2.1308314e-06 -1.0453823e-06 -0.0065629699 0 17990000 -0.006562971 -0.006562971 2.1548565e-07 -4.1384473e-07 2.0722371e-06 -1.0119354e-06 -0.006562971 0 17990100 -0.0065629721 -0.0065629721 2.1121334e-07 -4.018905e-07 2.0153889e-06 -9.7985841e-07 -0.0065629721 0 17990200 -0.0065629732 -0.0065629732 2.0693425e-07 -3.9034322e-07 1.9602309e-06 -9.490849e-07 -0.0065629732 0 17990300 -0.0065629742 -0.0065629742 2.026566e-07 -3.7918674e-07 1.9067086e-06 -9.1955212e-07 -0.0065629742 0 17990400 -0.0065629752 -0.0065629752 1.9838784e-07 -3.6840568e-07 1.8547699e-06 -8.912007e-07 -0.0065629752 0 17990500 -0.0065629762 -0.0065629762 1.9413472e-07 -3.5798534e-07 1.804364e-06 -8.6397454e-07 -0.0065629762 0 17990600 -0.0065629771 -0.0065629771 1.899033e-07 -3.4791168e-07 1.7554421e-06 -8.3782053e-07 -0.0065629771 0 17990700 -0.006562978 -0.006562978 1.8569906e-07 -3.3817131e-07 1.7079569e-06 -8.1268843e-07 -0.006562978 0 17990800 -0.0065629788 -0.0065629788 1.8152689e-07 -3.2875143e-07 1.6618628e-06 -7.8853066e-07 -0.0065629788 0 17990900 -0.0065629796 -0.0065629796 1.7739119e-07 -3.1963978e-07 1.6171155e-06 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-3.7446006e-07 -0.006562995 0 17993700 -0.0065629954 -0.0065629954 8.3959384e-08 -1.5323511e-07 7.7090212e-07 -3.6578886e-07 -0.0065629954 0 17993800 -0.0065629958 -0.0065629958 8.1473519e-08 -1.4951112e-07 7.5131943e-07 -3.5738775e-07 -0.0065629958 0 17993900 -0.0065629962 -0.0065629962 7.9041681e-08 -1.4589258e-07 7.3226423e-07 -3.492466e-07 -0.0065629962 0 17994000 -0.0065629966 -0.0065629966 7.6662976e-08 -1.4237612e-07 7.1372076e-07 -3.4135571e-07 -0.0065629966 0 17994100 -0.0065629969 -0.0065629969 7.4336554e-08 -1.389584e-07 6.9567385e-07 -3.3370579e-07 -0.0065629969 0 17994200 -0.0065629973 -0.0065629973 7.2061507e-08 -1.3563623e-07 6.7810874e-07 -3.2628799e-07 -0.0065629973 0 17994300 -0.0065629977 -0.0065629977 6.9836956e-08 -1.3240656e-07 6.6101118e-07 -3.1909376e-07 -0.0065629977 0 17994400 -0.006562998 -0.006562998 6.7661971e-08 -1.2926643e-07 6.4436736e-07 -3.1211502e-07 -0.006562998 0 17994500 -0.0065629984 -0.0065629984 6.553566e-08 -1.2621299e-07 6.2816391e-07 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-2.1178567e-07 -0.006563004 0 17996400 -0.0065630043 -0.0065630043 3.3191932e-08 -8.1527341e-08 3.8894124e-07 -2.0783811e-07 -0.0065630043 0 17996500 -0.0065630046 -0.0065630046 3.1854047e-08 -7.9740407e-08 3.7929718e-07 -2.0399463e-07 -0.0065630046 0 17996600 -0.0065630049 -0.0065630049 3.0547066e-08 -7.7998717e-08 3.6989184e-07 -2.0025192e-07 -0.0065630049 0 17996700 -0.0065630052 -0.0065630052 2.92703e-08 -7.63009e-08 3.6071858e-07 -1.9660678e-07 -0.0065630052 0 17996800 -0.0065630054 -0.0065630054 2.8023014e-08 -7.4645724e-08 3.517709e-07 -1.9305613e-07 -0.0065630054 0 17996900 -0.0065630057 -0.0065630057 2.6804533e-08 -7.3031925e-08 3.4304253e-07 -1.89597e-07 -0.0065630057 0 17997000 -0.006563006 -0.006563006 2.5614173e-08 -7.1458317e-08 3.3452736e-07 -1.8622652e-07 -0.006563006 0 17997100 -0.0065630062 -0.0065630062 2.4451292e-08 -6.992372e-08 3.2621951e-07 -1.8294192e-07 -0.0065630062 0 17997200 -0.0065630065 -0.0065630065 2.3315212e-08 -6.8427038e-08 3.1811325e-07 -1.7974058e-07 -0.0065630065 0 17997300 -0.0065630067 -0.0065630067 2.2205328e-08 -6.6967156e-08 3.1020302e-07 -1.7661989e-07 -0.0065630067 0 17997400 -0.006563007 -0.006563007 2.1120991e-08 -6.5543052e-08 3.0248343e-07 -1.7357741e-07 -0.006563007 0 17997500 -0.0065630073 -0.0065630073 2.006161e-08 -6.4153686e-08 2.9494926e-07 -1.7061074e-07 -0.0065630073 0 17997600 -0.0065630075 -0.0065630075 1.9026589e-08 -6.2798072e-08 2.8759543e-07 -1.6771759e-07 -0.0065630075 0 17997637 -0.0065630076 -0.0065630076 1.8649688e-08 -6.2304865e-08 2.8491924e-07 -1.6666531e-07 -0.0065630076 0 Loop time of 43.9515 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065629202572 -0.00656300760917 -0.0065630076117 Force two-norm initial, final = 2.49403e-05 1.58896e-06 Force max component initial, final = 2.38471e-05 3.08319e-07 Final line search alpha, max atom move = 1 3.08319e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.782 | 39.782 | 39.782 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93397 | 0.93397 | 0.93397 | 0.0 | 2.12 Output | 0.085009 | 0.085009 | 0.085009 | 0.0 | 0.19 Modify | 0.072093 | 0.072093 | 0.072093 | 0.0 | 0.16 Other | | 3.079 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17997637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17997637 -0.0065597472 -0.0065597472 0.0043049025 -0.0022992628 0.0012499263 0.013964044 -0.0065597472 0 17997700 -0.0065597602 -0.0065597602 1.1286306e-06 -8.426888e-05 1.4741182e-05 7.291359e-05 -0.0065597602 0 17997800 -0.0065597673 -0.0065597673 4.6204649e-07 5.9658738e-08 6.1028938e-06 -4.776413e-06 -0.0065597673 0 17997900 -0.0065597739 -0.0065597739 4.6989398e-07 2.0942386e-07 5.8199027e-06 -4.6196446e-06 -0.0065597739 0 17998000 -0.0065597802 -0.0065597802 4.7637239e-07 2.0993939e-07 5.6530796e-06 -4.4339019e-06 -0.0065597802 0 17998100 -0.0065597862 -0.0065597862 4.8143694e-07 2.0971037e-07 5.4920335e-06 -4.257433e-06 -0.0065597862 0 17998200 -0.0065597919 -0.0065597919 4.8521393e-07 2.0914061e-07 5.3362304e-06 -4.0897292e-06 -0.0065597919 0 17998300 -0.0065597972 -0.0065597972 4.8782019e-07 2.0826537e-07 5.1854838e-06 -3.9302886e-06 -0.0065597972 0 17998400 -0.0065598023 -0.0065598023 4.8936343e-07 2.0711619e-07 5.039615e-06 -3.7786409e-06 -0.0065598023 0 17998500 -0.0065598072 -0.0065598072 4.8994296e-07 2.0572201e-07 4.8984522e-06 -3.6343453e-06 -0.0065598072 0 17998600 -0.0065598118 -0.0065598118 4.8965031e-07 2.0410942e-07 4.76183e-06 -3.4969885e-06 -0.0065598118 0 17998700 -0.0065598161 -0.0065598161 4.8856982e-07 2.0230282e-07 4.6295893e-06 -3.3661826e-06 -0.0065598161 0 17998800 -0.0065598203 -0.0065598203 4.8677913e-07 2.0032462e-07 4.5015769e-06 -3.2415641e-06 -0.0065598203 0 17998900 -0.0065598242 -0.0065598242 4.8434976e-07 1.9819531e-07 4.3776454e-06 -3.1227914e-06 -0.0065598242 0 17999000 -0.006559828 -0.006559828 4.8134748e-07 1.9593368e-07 4.2576529e-06 -3.0095441e-06 -0.006559828 0 17999100 -0.0065598315 -0.0065598315 4.7783284e-07 1.9355698e-07 4.1414626e-06 -2.9015211e-06 -0.0065598315 0 17999200 -0.0065598349 -0.0065598349 4.7386146e-07 1.9108093e-07 4.0289432e-06 -2.7984397e-06 -0.0065598349 0 17999300 -0.0065598382 -0.0065598382 4.6948448e-07 1.8851992e-07 3.9199678e-06 -2.7000343e-06 -0.0065598382 0 17999400 -0.0065598413 -0.0065598413 4.6474884e-07 1.8588711e-07 3.8144144e-06 -2.606055e-06 -0.0065598413 0 17999500 -0.0065598442 -0.0065598442 4.5969764e-07 1.8319448e-07 3.7121654e-06 -2.516267e-06 -0.0065598442 0 17999600 -0.0065598471 -0.0065598471 4.5437042e-07 1.8045297e-07 3.6131077e-06 -2.4304495e-06 -0.0065598471 0 17999700 -0.0065598498 -0.0065598498 4.4880341e-07 1.7767254e-07 3.5171322e-06 -2.3483945e-06 -0.0065598498 0 17999800 -0.0065598523 -0.0065598523 4.4302978e-07 1.748622e-07 3.4241338e-06 -2.2699067e-06 -0.0065598523 0 17999900 -0.0065598548 -0.0065598548 4.3707991e-07 1.7203022e-07 3.3340112e-06 -2.1948017e-06 -0.0065598548 0 18000000 -0.0065598572 -0.0065598572 4.3098156e-07 1.6918402e-07 3.2466668e-06 -2.1229062e-06 -0.0065598572 0 18000100 -0.0065598594 -0.0065598594 4.247601e-07 1.6633036e-07 3.1620067e-06 -2.0540567e-06 -0.0065598594 0 18000200 -0.0065598616 -0.0065598616 4.1843866e-07 1.6347532e-07 3.07994e-06 -1.9880993e-06 -0.0065598616 0 18000300 -0.0065598636 -0.0065598636 4.1203838e-07 1.6062443e-07 3.0003796e-06 -1.9248889e-06 -0.0065598636 0 18000400 -0.0065598656 -0.0065598656 4.0557841e-07 1.5778261e-07 2.9232411e-06 -1.8642884e-06 -0.0065598656 0 18000500 -0.0065598675 -0.0065598675 3.9907625e-07 1.5495431e-07 2.8484433e-06 -1.8061689e-06 -0.0065598675 0 18000600 -0.0065598694 -0.0065598694 3.9254773e-07 1.5214352e-07 2.775908e-06 -1.7504084e-06 -0.0065598694 0 18000700 -0.0065598711 -0.0065598711 3.8600724e-07 1.4935379e-07 2.7055597e-06 -1.6968918e-06 -0.0065598711 0 18000800 -0.0065598728 -0.0065598728 3.7946776e-07 1.4658828e-07 2.6373256e-06 -1.6455106e-06 -0.0065598728 0 18000900 -0.0065598744 -0.0065598744 3.7294105e-07 1.4384977e-07 2.5711355e-06 -1.5961621e-06 -0.0065598744 0 18001000 -0.006559876 -0.006559876 3.6643766e-07 1.4114076e-07 2.5069216e-06 -1.5487494e-06 -0.006559876 0 18001100 -0.0065598775 -0.0065598775 3.5996712e-07 1.3846339e-07 2.4446187e-06 -1.5031808e-06 -0.0065598775 0 18001200 -0.0065598789 -0.0065598789 3.5353795e-07 1.3581958e-07 2.3841638e-06 -1.4593695e-06 -0.0065598789 0 18001300 -0.0065598803 -0.0065598803 3.4715777e-07 1.3321095e-07 2.325496e-06 -1.4172337e-06 -0.0065598803 0 18001400 -0.0065598817 -0.0065598817 3.4083337e-07 1.3063892e-07 2.2685568e-06 -1.3766956e-06 -0.0065598817 0 18001500 -0.006559883 -0.006559883 3.3457076e-07 1.2810466e-07 2.2132896e-06 -1.337682e-06 -0.006559883 0 18001600 -0.0065598842 -0.0065598842 3.2837528e-07 1.2560919e-07 2.1596398e-06 -1.3001232e-06 -0.0065598842 0 18001700 -0.0065598854 -0.0065598854 3.222516e-07 1.2315334e-07 2.1075547e-06 -1.2639533e-06 -0.0065598854 0 18001800 -0.0065598866 -0.0065598866 3.1620378e-07 1.2073775e-07 2.0569835e-06 -1.2291099e-06 -0.0065598866 0 18001900 -0.0065598877 -0.0065598877 3.102354e-07 1.1836297e-07 2.0078771e-06 -1.1955339e-06 -0.0065598877 0 18002000 -0.0065598888 -0.0065598888 3.0434948e-07 1.1602936e-07 1.9601882e-06 -1.1631691e-06 -0.0065598888 0 18002100 -0.0065598898 -0.0065598898 2.9854862e-07 1.137372e-07 1.913871e-06 -1.1319624e-06 -0.0065598898 0 18002200 -0.0065598909 -0.0065598909 2.92835e-07 1.1148664e-07 1.8688814e-06 -1.1018631e-06 -0.0065598909 0 18002300 -0.0065598918 -0.0065598918 2.8721042e-07 1.0927775e-07 1.8251769e-06 -1.0728234e-06 -0.0065598918 0 18002400 -0.0065598928 -0.0065598928 2.8167632e-07 1.0711048e-07 1.7827162e-06 -1.0447977e-06 -0.0065598928 0 18002500 -0.0065598937 -0.0065598937 2.7623385e-07 1.0498474e-07 1.7414596e-06 -1.0177428e-06 -0.0065598937 0 18002600 -0.0065598946 -0.0065598946 2.7088386e-07 1.0290033e-07 1.7013688e-06 -9.916176e-07 -0.0065598946 0 18002700 -0.0065598955 -0.0065598955 2.6562694e-07 1.0085702e-07 1.6624068e-06 -9.6638304e-07 -0.0065598955 0 18002800 -0.0065598963 -0.0065598963 2.6046344e-07 9.8854496e-08 1.6245378e-06 -9.4200198e-07 -0.0065598963 0 18002900 -0.0065598971 -0.0065598971 2.5539351e-07 9.6892403e-08 1.5877272e-06 -9.184391e-07 -0.0065598971 0 18003000 -0.0065598979 -0.0065598979 2.5041709e-07 9.4970347e-08 1.5519417e-06 -8.9566077e-07 -0.0065598979 0 18003100 -0.0065598987 -0.0065598987 2.4553394e-07 9.3087871e-08 1.517149e-06 -8.7363501e-07 -0.0065598987 0 18003200 -0.0065598995 -0.0065598995 2.407437e-07 9.1244529e-08 1.4833179e-06 -8.5233135e-07 -0.0065598995 0 18003300 -0.0065599002 -0.0065599002 2.3604582e-07 8.943977e-08 1.4504184e-06 -8.3172075e-07 -0.0065599002 0 18003400 -0.0065599009 -0.0065599009 2.3143968e-07 8.7673112e-08 1.4184215e-06 -8.1177557e-07 -0.0065599009 0 18003500 -0.0065599016 -0.0065599016 2.2692449e-07 8.5943962e-08 1.387299e-06 -7.9246946e-07 -0.0065599016 0 18003600 -0.0065599023 -0.0065599023 2.2249938e-07 8.4251759e-08 1.3570237e-06 -7.7377729e-07 -0.0065599023 0 18003700 -0.0065599029 -0.0065599029 2.1816342e-07 8.2595908e-08 1.3275694e-06 -7.556751e-07 -0.0065599029 0 18003800 -0.0065599036 -0.0065599036 2.1391556e-07 8.0975801e-08 1.2989109e-06 -7.3814002e-07 -0.0065599036 0 18003900 -0.0065599042 -0.0065599042 2.0975471e-07 7.9390837e-08 1.2710235e-06 -7.2115022e-07 -0.0065599042 0 18004000 -0.0065599048 -0.0065599048 2.0567969e-07 7.7840371e-08 1.2438836e-06 -7.0468488e-07 -0.0065599048 0 18004100 -0.0065599054 -0.0065599054 2.0168931e-07 7.6323779e-08 1.2174682e-06 -6.887241e-07 -0.0065599054 0 18004200 -0.006559906 -0.006559906 1.9778231e-07 7.484043e-08 1.1917554e-06 -6.7324886e-07 -0.006559906 0 18004300 -0.0065599065 -0.0065599065 1.9395739e-07 7.338968e-08 1.1667235e-06 -6.58241e-07 -0.0065599065 0 18004400 -0.0065599071 -0.0065599071 1.9021323e-07 7.1970895e-08 1.142352e-06 -6.4368319e-07 -0.0065599071 0 18004500 -0.0065599076 -0.0065599076 1.8654849e-07 7.0583434e-08 1.1186208e-06 -6.2955878e-07 -0.0065599076 0 18004600 -0.0065599081 -0.0065599081 1.8296178e-07 6.9226661e-08 1.0955106e-06 -6.1585191e-07 -0.0065599081 0 18004700 -0.0065599086 -0.0065599086 1.7945173e-07 6.7899931e-08 1.0730027e-06 -6.025474e-07 -0.0065599086 0 18004800 -0.0065599091 -0.0065599091 1.7601692e-07 6.6602614e-08 1.0510788e-06 -5.8963069e-07 -0.0065599091 0 18004900 -0.0065599096 -0.0065599096 1.7265598e-07 6.5334107e-08 1.0297217e-06 -5.7708787e-07 -0.0065599096 0 18005000 -0.0065599101 -0.0065599101 1.6936748e-07 6.409376e-08 1.0089143e-06 -5.6490559e-07 -0.0065599101 0 18005100 -0.0065599106 -0.0065599106 1.6615002e-07 6.2880975e-08 9.8864017e-07 -5.5307109e-07 -0.0065599106 0 18005200 -0.006559911 -0.006559911 1.6300219e-07 6.1695139e-08 9.6888356e-07 -5.4157213e-07 -0.006559911 0 18005300 -0.0065599115 -0.0065599115 1.5992258e-07 6.0535654e-08 9.4962908e-07 -5.3039701e-07 -0.0065599115 0 18005400 -0.0065599119 -0.0065599119 1.5690981e-07 5.9401927e-08 9.3086191e-07 -5.1953442e-07 -0.0065599119 0 18005500 -0.0065599124 -0.0065599124 1.5396248e-07 5.829338e-08 9.1256769e-07 -5.0897364e-07 -0.0065599124 0 18005600 -0.0065599128 -0.0065599128 1.5107921e-07 5.7209425e-08 8.9473252e-07 -4.987043e-07 -0.0065599128 0 18005700 -0.0065599132 -0.0065599132 1.4825867e-07 5.6149507e-08 8.7734296e-07 -4.8871644e-07 -0.0065599132 0 18005800 -0.0065599136 -0.0065599136 1.4549949e-07 5.5113067e-08 8.6038599e-07 -4.7900058e-07 -0.0065599136 0 18005900 -0.006559914 -0.006559914 1.4280034e-07 5.4099562e-08 8.4384901e-07 -4.6954756e-07 -0.006559914 0 18006000 -0.0065599144 -0.0065599144 1.4015989e-07 5.3108438e-08 8.2771982e-07 -4.6034859e-07 -0.0065599144 0 18006100 -0.0065599148 -0.0065599148 1.3757687e-07 5.213919e-08 8.1198664e-07 -4.5139522e-07 -0.0065599148 0 18006200 -0.0065599151 -0.0065599151 1.3504998e-07 5.1191288e-08 7.9663801e-07 -4.4267936e-07 -0.0065599151 0 18006300 -0.0065599155 -0.0065599155 1.3257797e-07 5.0264241e-08 7.8166289e-07 -4.3419321e-07 -0.0065599155 0 18006400 -0.0065599158 -0.0065599158 1.301596e-07 4.9357536e-08 7.6705055e-07 -4.2592928e-07 -0.0065599158 0 18006500 -0.0065599162 -0.0065599162 1.2779365e-07 4.8470678e-08 7.5279062e-07 -4.1788036e-07 -0.0065599162 0 18006600 -0.0065599165 -0.0065599165 1.254789e-07 4.7603206e-08 7.3887304e-07 -4.1003954e-07 -0.0065599165 0 18006700 -0.0065599169 -0.0065599169 1.2321421e-07 4.675465e-08 7.252881e-07 -4.0240013e-07 -0.0065599169 0 18006800 -0.0065599172 -0.0065599172 1.2099839e-07 4.5924563e-08 7.1202635e-07 -3.9495574e-07 -0.0065599172 0 18006900 -0.0065599176 -0.0065599176 1.1883032e-07 4.5112479e-08 6.9907869e-07 -3.877002e-07 -0.0065599176 0 18007000 -0.0065599179 -0.0065599179 1.1670889e-07 4.4317974e-08 6.8643624e-07 -3.8062755e-07 -0.0065599179 0 18007100 -0.0065599182 -0.0065599182 1.14633e-07 4.354061e-08 6.7409045e-07 -3.7373207e-07 -0.0065599182 0 18007200 -0.0065599185 -0.0065599185 1.1260158e-07 4.2779985e-08 6.6203304e-07 -3.6700828e-07 -0.0065599185 0 18007300 -0.0065599188 -0.0065599188 1.1061359e-07 4.203568e-08 6.5025593e-07 -3.6045084e-07 -0.0065599188 0 18007400 -0.0065599191 -0.0065599191 1.0866801e-07 4.1307315e-08 6.3875135e-07 -3.5405463e-07 -0.0065599191 0 18007500 -0.0065599194 -0.0065599194 1.0676381e-07 4.0594471e-08 6.2751173e-07 -3.4781475e-07 -0.0065599194 0 18007600 -0.0065599197 -0.0065599197 1.0490004e-07 3.9896789e-08 6.1652976e-07 -3.4172644e-07 -0.0065599197 0 18007637 -0.0065599198 -0.0065599198 1.0422049e-07 3.964242e-08 6.125303e-07 -3.3951125e-07 -0.0065599198 0 Loop time of 43.8857 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655974716153 -0.00655991979882 -0.00655991980169 Force two-norm initial, final = 3.85132e-05 1.69422e-06 Force max component initial, final = 3.68738e-05 3.29457e-07 Final line search alpha, max atom move = 1 3.29457e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.53 | 39.53 | 39.53 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83171 | 0.83171 | 0.83171 | 0.0 | 1.90 Output | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.09 Modify | 0.010912 | 0.010912 | 0.010912 | 0.0 | 0.02 Other | | 3.473 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18007637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18007637 -0.0065560634 -0.0065560634 0.0051366227 -0.0028330873 0.0015241026 0.016718853 -0.0065560634 0 18007700 -0.0065560825 -0.0065560825 1.536132e-06 -9.7822193e-05 1.8495377e-05 8.3935212e-05 -0.0065560825 0 18007800 -0.006556093 -0.006556093 7.0187344e-07 2.262338e-06 7.1827077e-06 -7.3394254e-06 -0.006556093 0 18007900 -0.006556103 -0.006556103 7.1227014e-07 2.3740778e-06 6.8448884e-06 -7.0821558e-06 -0.006556103 0 18008000 -0.0065561125 -0.0065561125 7.2061878e-07 2.3119196e-06 6.6469356e-06 -6.7969989e-06 -0.0065561125 0 18008100 -0.0065561214 -0.0065561214 7.2690955e-07 2.251068e-06 6.456058e-06 -6.5263974e-06 -0.0065561214 0 18008200 -0.0065561299 -0.0065561299 7.3133483e-07 2.1919174e-06 6.2716014e-06 -6.2695143e-06 -0.0065561299 0 18008300 -0.006556138 -0.006556138 7.3407171e-07 2.1344292e-06 6.0933283e-06 -6.0255423e-06 -0.006556138 0 18008400 -0.0065561456 -0.0065561456 7.3528297e-07 2.0785636e-06 5.9210118e-06 -5.7937265e-06 -0.0065561456 0 18008500 -0.0065561529 -0.0065561529 7.3511814e-07 2.0242813e-06 5.7544339e-06 -5.5733608e-06 -0.0065561529 0 18008600 -0.0065561598 -0.0065561598 7.3371452e-07 1.9715428e-06 5.5933851e-06 -5.3637843e-06 -0.0065561598 0 18008700 -0.0065561664 -0.0065561664 7.3119818e-07 1.920309e-06 5.4376643e-06 -5.1643787e-06 -0.0065561664 0 18008800 -0.0065561727 -0.0065561727 7.2768482e-07 1.8705412e-06 5.2870782e-06 -4.974565e-06 -0.0065561727 0 18008900 -0.0065561786 -0.0065561786 7.232805e-07 1.8222011e-06 5.141441e-06 -4.7938006e-06 -0.0065561786 0 18009000 -0.0065561843 -0.0065561843 7.1808254e-07 1.7752509e-06 5.0005741e-06 -4.6215774e-06 -0.0065561843 0 18009100 -0.0065561897 -0.0065561897 7.1218006e-07 1.7296534e-06 4.8643059e-06 -4.4574191e-06 -0.0065561897 0 18009200 -0.0065561949 -0.0065561949 7.0565472e-07 1.6853717e-06 4.7324713e-06 -4.3008788e-06 -0.0065561949 0 18009300 -0.0065561998 -0.0065561998 6.9858123e-07 1.6423699e-06 4.6049116e-06 -4.1515378e-06 -0.0065561998 0 18009400 -0.0065562045 -0.0065562045 6.9102796e-07 1.6006124e-06 4.4814744e-06 -4.0090028e-06 -0.0065562045 0 18009500 -0.006556209 -0.006556209 6.8305737e-07 1.5600644e-06 4.3620127e-06 -3.872905e-06 -0.006556209 0 18009600 -0.0065562133 -0.0065562133 6.7472656e-07 1.5206918e-06 4.2463855e-06 -3.7428977e-06 -0.0065562133 0 18009700 -0.0065562174 -0.0065562174 6.6608761e-07 1.4824613e-06 4.1344571e-06 -3.6186555e-06 -0.0065562174 0 18009800 -0.0065562214 -0.0065562214 6.5718801e-07 1.44534e-06 4.0260967e-06 -3.4998727e-06 -0.0065562214 0 18009900 -0.0065562252 -0.0065562252 6.4807103e-07 1.4092961e-06 3.9211787e-06 -3.3862617e-06 -0.0065562252 0 18010000 -0.0065562288 -0.0065562288 6.3877605e-07 1.3742983e-06 3.8195822e-06 -3.2775523e-06 -0.0065562288 0 18010100 -0.0065562323 -0.0065562323 6.2933887e-07 1.340316e-06 3.7211908e-06 -3.1734901e-06 -0.0065562323 0 18010200 -0.0065562356 -0.0065562356 6.1979197e-07 1.3073195e-06 3.6258924e-06 -3.073836e-06 -0.0065562356 0 18010300 -0.0065562388 -0.0065562388 6.1016484e-07 1.2752797e-06 3.5335793e-06 -2.9783645e-06 -0.0065562388 0 18010400 -0.0065562419 -0.0065562419 6.0048413e-07 1.2441684e-06 3.4441477e-06 -2.8868637e-06 -0.0065562419 0 18010500 -0.0065562448 -0.0065562448 5.9077396e-07 1.2139578e-06 3.3574977e-06 -2.7991336e-06 -0.0065562448 0 18010600 -0.0065562477 -0.0065562477 5.8105608e-07 1.1846212e-06 3.273533e-06 -2.714986e-06 -0.0065562477 0 18010700 -0.0065562504 -0.0065562504 5.7135009e-07 1.1561323e-06 3.1921611e-06 -2.6342432e-06 -0.0065562504 0 18010800 -0.0065562531 -0.0065562531 5.6167357e-07 1.1284658e-06 3.1132928e-06 -2.5567378e-06 -0.0065562531 0 18010900 -0.0065562556 -0.0065562556 5.520423e-07 1.1015968e-06 3.0368421e-06 -2.4823119e-06 -0.0065562556 0 18011000 -0.0065562581 -0.0065562581 5.4247036e-07 1.0755012e-06 2.9627262e-06 -2.4108164e-06 -0.0065562581 0 18011100 -0.0065562604 -0.0065562604 5.3297034e-07 1.0501557e-06 2.8908656e-06 -2.3421103e-06 -0.0065562604 0 18011200 -0.0065562627 -0.0065562627 5.2355337e-07 1.0255375e-06 2.8211834e-06 -2.2760608e-06 -0.0065562627 0 18011300 -0.0065562649 -0.0065562649 5.1422932e-07 1.0016244e-06 2.7536057e-06 -2.2125422e-06 -0.0065562649 0 18011400 -0.0065562671 -0.0065562671 5.0500685e-07 9.7839513e-07 2.6880612e-06 -2.1514358e-06 -0.0065562671 0 18011500 -0.0065562691 -0.0065562691 4.9589359e-07 9.558287e-07 2.6244812e-06 -2.0926291e-06 -0.0065562691 0 18011600 -0.0065562711 -0.0065562711 4.8689613e-07 9.339049e-07 2.5627995e-06 -2.036016e-06 -0.0065562711 0 18011700 -0.006556273 -0.006556273 4.7802019e-07 9.1260411e-07 2.5029525e-06 -1.981496e-06 -0.006556273 0 18011800 -0.0065562749 -0.0065562749 4.6927065e-07 8.9190726e-07 2.4448785e-06 -1.9289738e-06 -0.0065562749 0 18011900 -0.0065562767 -0.0065562767 4.6065163e-07 8.7179586e-07 2.3885184e-06 -1.8783593e-06 -0.0065562767 0 18012000 -0.0065562785 -0.0065562785 4.521666e-07 8.5225199e-07 2.333815e-06 -1.8295672e-06 -0.0065562785 0 18012100 -0.0065562802 -0.0065562802 4.4381837e-07 8.3325826e-07 2.2807133e-06 -1.7825165e-06 -0.0065562802 0 18012200 -0.0065562818 -0.0065562818 4.356092e-07 8.1479778e-07 2.2291602e-06 -1.7371304e-06 -0.0065562818 0 18012300 -0.0065562834 -0.0065562834 4.2754085e-07 7.9685423e-07 2.1791045e-06 -1.6933362e-06 -0.0065562834 0 18012400 -0.006556285 -0.006556285 4.1961458e-07 7.7941175e-07 2.1304969e-06 -1.6510649e-06 -0.006556285 0 18012500 -0.0065562865 -0.0065562865 4.1183127e-07 7.6245497e-07 2.0832896e-06 -1.6102508e-06 -0.0065562865 0 18012600 -0.006556288 -0.006556288 4.0419137e-07 7.4596901e-07 2.0374369e-06 -1.5708318e-06 -0.006556288 0 18012700 -0.0065562894 -0.0065562894 3.9669503e-07 7.2993944e-07 1.9928945e-06 -1.5327488e-06 -0.0065562894 0 18012800 -0.0065562908 -0.0065562908 3.8934206e-07 7.1435228e-07 1.9496196e-06 -1.4959457e-06 -0.0065562908 0 18012900 -0.0065562921 -0.0065562921 3.8213203e-07 6.99194e-07 1.907571e-06 -1.4603689e-06 -0.0065562921 0 18013000 -0.0065562935 -0.0065562935 3.7506421e-07 6.8445146e-07 1.8667089e-06 -1.4259677e-06 -0.0065562935 0 18013100 -0.0065562947 -0.0065562947 3.6813769e-07 6.7011196e-07 1.8269951e-06 -1.392694e-06 -0.0065562947 0 18013200 -0.006556296 -0.006556296 3.6135133e-07 6.5616319e-07 1.7883925e-06 -1.3605016e-06 -0.006556296 0 18013300 -0.0065562972 -0.0065562972 3.5470384e-07 6.4259321e-07 1.7508653e-06 -1.3293469e-06 -0.0065562972 0 18013400 -0.0065562984 -0.0065562984 3.4819376e-07 6.2939049e-07 1.7143791e-06 -1.2991883e-06 -0.0065562984 0 18013500 -0.0065562995 -0.0065562995 3.4181952e-07 6.1654385e-07 1.6789007e-06 -1.269986e-06 -0.0065562995 0 18013600 -0.0065563007 -0.0065563007 3.3557937e-07 6.0404244e-07 1.6443978e-06 -1.2417022e-06 -0.0065563007 0 18013700 -0.0065563018 -0.0065563018 3.2947152e-07 5.9187579e-07 1.6108396e-06 -1.2143008e-06 -0.0065563018 0 18013800 -0.0065563028 -0.0065563028 3.2349407e-07 5.8003374e-07 1.5781961e-06 -1.1877476e-06 -0.0065563028 0 18013900 -0.0065563039 -0.0065563039 3.1764502e-07 5.6850644e-07 1.5464384e-06 -1.1620097e-06 -0.0065563039 0 18014000 -0.0065563049 -0.0065563049 3.1192234e-07 5.5728439e-07 1.5155385e-06 -1.1370559e-06 -0.0065563049 0 18014100 -0.0065563059 -0.0065563059 3.0632393e-07 5.4635836e-07 1.4854697e-06 -1.1128562e-06 -0.0065563059 0 18014200 -0.0065563069 -0.0065563069 3.0084764e-07 5.3571942e-07 1.4562057e-06 -1.0893822e-06 -0.0065563069 0 18014300 -0.0065563079 -0.0065563079 2.954913e-07 5.2535894e-07 1.4277216e-06 -1.0666066e-06 -0.0065563079 0 18014400 -0.0065563088 -0.0065563088 2.9025272e-07 5.1526855e-07 1.399993e-06 -1.0445034e-06 -0.0065563088 0 18014500 -0.0065563097 -0.0065563097 2.8512965e-07 5.0544014e-07 1.3729966e-06 -1.0230478e-06 -0.0065563097 0 18014600 -0.0065563106 -0.0065563106 2.8011988e-07 4.9586588e-07 1.3467096e-06 -1.0022158e-06 -0.0065563106 0 18014700 -0.0065563115 -0.0065563115 2.7522115e-07 4.8653816e-07 1.3211101e-06 -9.8198486e-07 -0.0065563115 0 18014800 -0.0065563123 -0.0065563123 2.7043122e-07 4.7744963e-07 1.2961772e-06 -9.6233314e-07 -0.0065563123 0 18014900 -0.0065563132 -0.0065563132 2.6574787e-07 4.6859319e-07 1.2718902e-06 -9.432398e-07 -0.0065563132 0 18015000 -0.006556314 -0.006556314 2.6116886e-07 4.5996193e-07 1.2482296e-06 -9.2468492e-07 -0.006556314 0 18015100 -0.0065563148 -0.0065563148 2.5669196e-07 4.5154917e-07 1.2251761e-06 -9.066494e-07 -0.0065563148 0 18015200 -0.0065563156 -0.0065563156 2.5231499e-07 4.4334848e-07 1.2027115e-06 -8.8911496e-07 -0.0065563156 0 18015300 -0.0065563164 -0.0065563164 2.4803576e-07 4.3535358e-07 1.1808178e-06 -8.7206406e-07 -0.0065563164 0 18015400 -0.0065563171 -0.0065563171 2.438521e-07 4.2755841e-07 1.1594778e-06 -8.5547992e-07 -0.0065563171 0 18015500 -0.0065563179 -0.0065563179 2.3976188e-07 4.1995712e-07 1.1386749e-06 -8.3934642e-07 -0.0065563179 0 18015600 -0.0065563186 -0.0065563186 2.3576299e-07 4.1254403e-07 1.1183931e-06 -8.2364814e-07 -0.0065563186 0 18015700 -0.0065563193 -0.0065563193 2.3185334e-07 4.0531363e-07 1.0986166e-06 -8.0837024e-07 -0.0065563193 0 18015800 -0.00655632 -0.00655632 2.2803088e-07 3.982606e-07 1.0793306e-06 -7.9349853e-07 -0.00655632 0 18015900 -0.0065563207 -0.0065563207 2.242936e-07 3.913798e-07 1.0605203e-06 -7.7901934e-07 -0.0065563207 0 18016000 -0.0065563214 -0.0065563214 2.2063948e-07 3.846662e-07 1.0421718e-06 -7.649196e-07 -0.0065563214 0 18016100 -0.0065563221 -0.0065563221 2.1706661e-07 3.78115e-07 1.0242715e-06 -7.511867e-07 -0.0065563221 0 18016200 -0.0065563227 -0.0065563227 2.1357303e-07 3.7172151e-07 1.0068062e-06 -7.3780859e-07 -0.0065563227 0 18016300 -0.0065563234 -0.0065563234 2.1015685e-07 3.6548117e-07 9.8976302e-07 -7.2477364e-07 -0.0065563234 0 18016400 -0.006556324 -0.006556324 2.0681624e-07 3.5938961e-07 9.731298e-07 -7.1207069e-07 -0.006556324 0 18016500 -0.0065563246 -0.0065563246 2.0354938e-07 3.5344257e-07 9.5689458e-07 -6.9968902e-07 -0.0065563246 0 18016600 -0.0065563252 -0.0065563252 2.0035448e-07 3.4763593e-07 9.410458e-07 -6.876183e-07 -0.0065563252 0 18016700 -0.0065563258 -0.0065563258 1.9722979e-07 3.4196569e-07 9.2557232e-07 -6.7584864e-07 -0.0065563258 0 18016800 -0.0065563264 -0.0065563264 1.9417361e-07 3.3642798e-07 9.1046332e-07 -6.6437048e-07 -0.0065563264 0 18016900 -0.006556327 -0.006556327 1.9118427e-07 3.3101906e-07 8.9570835e-07 -6.5317462e-07 -0.006556327 0 18017000 -0.0065563275 -0.0065563275 1.8826012e-07 3.257353e-07 8.8129731e-07 -6.4225224e-07 -0.0065563275 0 18017100 -0.0065563281 -0.0065563281 1.8539958e-07 3.2057318e-07 8.6722037e-07 -6.3159481e-07 -0.0065563281 0 18017200 -0.0065563286 -0.0065563286 1.8260106e-07 3.155293e-07 8.5346806e-07 -6.2119417e-07 -0.0065563286 0 18017300 -0.0065563292 -0.0065563292 1.7986305e-07 3.1060034e-07 8.4003121e-07 -6.1104239e-07 -0.0065563292 0 18017400 -0.0065563297 -0.0065563297 1.7718405e-07 3.0578312e-07 8.2690091e-07 -6.011319e-07 -0.0065563297 0 18017500 -0.0065563302 -0.0065563302 1.7456259e-07 3.0107453e-07 8.1406858e-07 -5.9145533e-07 -0.0065563302 0 18017600 -0.0065563308 -0.0065563308 1.7199726e-07 2.9647157e-07 8.0152586e-07 -5.8200563e-07 -0.0065563308 0 18017637 -0.0065563309 -0.0065563309 1.7106203e-07 2.9479464e-07 7.9695683e-07 -5.7856539e-07 -0.0065563309 0 Loop time of 43.8322 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655606341836 -0.00655633093331 -0.00655633093838 Force two-norm initial, final = 4.62218e-05 2.25132e-06 Force max component initial, final = 4.41604e-05 5.60856e-07 Final line search alpha, max atom move = 1 5.60856e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.703 | 39.703 | 39.703 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88099 | 0.88099 | 0.88099 | 0.0 | 2.01 Output | 0.023855 | 0.023855 | 0.023855 | 0.0 | 0.05 Modify | 0.031336 | 0.031336 | 0.031336 | 0.0 | 0.07 Other | | 3.193 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18017637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18017637 -0.0065521785 -0.0065521785 0.0056114406 -0.0032143647 0.0017349433 0.018313743 -0.0065521785 0 18017700 -0.0065522013 -0.0065522013 1.9539554e-06 -0.00010460169 2.1477247e-05 8.8986308e-05 -0.0065522013 0 18017800 -0.0065522138 -0.0065522138 1.0018962e-06 4.8233478e-06 7.3441448e-06 -9.1618041e-06 -0.0065522138 0 18017900 -0.0065522257 -0.0065522257 1.0069538e-06 4.8729558e-06 6.9861807e-06 -8.8382752e-06 -0.0065522257 0 18018000 -0.006552237 -0.006552237 1.0098825e-06 4.7352529e-06 6.7838685e-06 -8.4894739e-06 -0.006552237 0 18018100 -0.0065522477 -0.0065522477 1.0106872e-06 4.6016279e-06 6.5889379e-06 -8.158504e-06 -0.0065522477 0 18018200 -0.0065522578 -0.0065522578 1.009584e-06 4.472399e-06 6.4006748e-06 -7.8443217e-06 -0.0065522578 0 18018300 -0.0065522675 -0.0065522675 1.0067709e-06 4.3474149e-06 6.2188281e-06 -7.5459303e-06 -0.0065522675 0 18018400 -0.0065522767 -0.0065522767 1.0024292e-06 4.2265283e-06 6.043158e-06 -7.2623987e-06 -0.0065522767 0 18018500 -0.0065522854 -0.0065522854 9.9672482e-07 4.1095968e-06 5.8734346e-06 -6.9928569e-06 -0.0065522854 0 18018600 -0.0065522937 -0.0065522937 9.8980938e-07 3.9964831e-06 5.7094368e-06 -6.7364918e-06 -0.0065522937 0 18018700 -0.0065523017 -0.0065523017 9.8182149e-07 3.8870547e-06 5.5509526e-06 -6.4925428e-06 -0.0065523017 0 18018800 -0.0065523092 -0.0065523092 9.7288779e-07 3.7811836e-06 5.3977783e-06 -6.2602985e-06 -0.0065523092 0 18018900 -0.0065523165 -0.0065523165 9.6312384e-07 3.6787463e-06 5.2497181e-06 -6.0390929e-06 -0.0065523165 0 18019000 -0.0065523234 -0.0065523234 9.5263511e-07 3.5796238e-06 5.1065844e-06 -5.8283029e-06 -0.0065523234 0 18019100 -0.00655233 -0.00655233 9.4151772e-07 3.4837012e-06 4.9681964e-06 -5.6273444e-06 -0.00655233 0 18019200 -0.0065523363 -0.0065523363 9.2985923e-07 3.3908675e-06 4.8343807e-06 -5.4356706e-06 -0.0065523363 0 18019300 -0.0065523424 -0.0065523424 9.1773934e-07 3.3010158e-06 4.7049708e-06 -5.2527687e-06 -0.0065523424 0 18019400 -0.0065523482 -0.0065523482 9.0523052e-07 3.214043e-06 4.5798064e-06 -5.0781578e-06 -0.0065523482 0 18019500 -0.0065523537 -0.0065523537 8.9239862e-07 3.1298493e-06 4.4587336e-06 -4.9113871e-06 -0.0065523537 0 18019600 -0.006552359 -0.006552359 8.7930338e-07 3.0483389e-06 4.3416045e-06 -4.7520333e-06 -0.006552359 0 18019700 -0.0065523642 -0.0065523642 8.6599893e-07 2.9694191e-06 4.2282769e-06 -4.5996992e-06 -0.0065523642 0 18019800 -0.0065523691 -0.0065523691 8.5253431e-07 2.8930006e-06 4.1186139e-06 -4.4540115e-06 -0.0065523691 0 18019900 -0.0065523738 -0.0065523738 8.3895379e-07 2.8189971e-06 4.0124842e-06 -4.3146199e-06 -0.0065523738 0 18020000 -0.0065523783 -0.0065523783 8.2529738e-07 2.7473257e-06 3.9097612e-06 -4.1811948e-06 -0.0065523783 0 18020100 -0.0065523827 -0.0065523827 8.1160109e-07 2.677906e-06 3.8103236e-06 -4.0534263e-06 -0.0065523827 0 18020200 -0.0065523869 -0.0065523869 7.9789731e-07 2.610661e-06 3.7140542e-06 -3.9310232e-06 -0.0065523869 0 18020300 -0.006552391 -0.006552391 7.8421509e-07 2.5455158e-06 3.6208407e-06 -3.8137113e-06 -0.006552391 0 18020400 -0.0065523949 -0.0065523949 7.7058044e-07 2.4823988e-06 3.5305748e-06 -3.7012323e-06 -0.0065523949 0 18020500 -0.0065523987 -0.0065523987 7.5701659e-07 2.4212405e-06 3.4431525e-06 -3.5933433e-06 -0.0065523987 0 18020600 -0.0065524023 -0.0065524023 7.4354422e-07 2.361974e-06 3.3584737e-06 -3.4898151e-06 -0.0065524023 0 18020700 -0.0065524058 -0.0065524058 7.3018164e-07 2.3045349e-06 3.276442e-06 -3.390432e-06 -0.0065524058 0 18020800 -0.0065524092 -0.0065524092 7.1694505e-07 2.248861e-06 3.1969646e-06 -3.2949904e-06 -0.0065524092 0 18020900 -0.0065524125 -0.0065524125 7.0384872e-07 2.1948922e-06 3.1199523e-06 -3.2032983e-06 -0.0065524125 0 18021000 -0.0065524157 -0.0065524157 6.9090511e-07 2.1425707e-06 3.0453193e-06 -3.1151747e-06 -0.0065524157 0 18021100 -0.0065524188 -0.0065524188 6.7812507e-07 2.0918408e-06 2.9729829e-06 -3.0304484e-06 -0.0065524188 0 18021200 -0.0065524218 -0.0065524218 6.6551797e-07 2.0426486e-06 2.9028634e-06 -2.948958e-06 -0.0065524218 0 18021300 -0.0065524247 -0.0065524247 6.5309182e-07 1.9949421e-06 2.8348843e-06 -2.870551e-06 -0.0065524247 0 18021400 -0.0065524275 -0.0065524275 6.4085345e-07 1.9486715e-06 2.7689719e-06 -2.795083e-06 -0.0065524275 0 18021500 -0.0065524302 -0.0065524302 6.288085e-07 1.9037883e-06 2.705055e-06 -2.7224178e-06 -0.0065524302 0 18021600 -0.0065524329 -0.0065524329 6.1696167e-07 1.860246e-06 2.6430654e-06 -2.6524264e-06 -0.0065524329 0 18021700 -0.0065524355 -0.0065524355 6.053167e-07 1.8179998e-06 2.582937e-06 -2.5849867e-06 -0.0065524355 0 18021800 -0.006552438 -0.006552438 5.9387651e-07 1.7770062e-06 2.5246066e-06 -2.5199833e-06 -0.006552438 0 18021900 -0.0065524404 -0.0065524404 5.8264328e-07 1.7372236e-06 2.4680129e-06 -2.4573066e-06 -0.0065524404 0 18022000 -0.0065524428 -0.0065524428 5.716185e-07 1.6986115e-06 2.4130971e-06 -2.3968531e-06 -0.0065524428 0 18022100 -0.0065524451 -0.0065524451 5.6080305e-07 1.6611312e-06 2.3598026e-06 -2.3385246e-06 -0.0065524451 0 18022200 -0.0065524473 -0.0065524473 5.5019727e-07 1.624745e-06 2.3080746e-06 -2.2822278e-06 -0.0065524473 0 18022300 -0.0065524495 -0.0065524495 5.3980098e-07 1.5894169e-06 2.2578605e-06 -2.2278744e-06 -0.0065524495 0 18022400 -0.0065524516 -0.0065524516 5.2961359e-07 1.5551119e-06 2.2091096e-06 -2.1753807e-06 -0.0065524516 0 18022500 -0.0065524537 -0.0065524537 5.1963411e-07 1.5217963e-06 2.161773e-06 -2.124667e-06 -0.0065524537 0 18022600 -0.0065524557 -0.0065524557 5.0986115e-07 1.4894376e-06 2.1158037e-06 -2.0756578e-06 -0.0065524557 0 18022700 -0.0065524577 -0.0065524577 5.0029309e-07 1.4580045e-06 2.0711561e-06 -2.0282813e-06 -0.0065524577 0 18022800 -0.0065524597 -0.0065524597 4.9092795e-07 1.4274668e-06 2.0277864e-06 -1.9824694e-06 -0.0065524597 0 18022900 -0.0065524615 -0.0065524615 4.8176357e-07 1.3977952e-06 1.9856526e-06 -1.9381571e-06 -0.0065524615 0 18023000 -0.0065524634 -0.0065524634 4.7279756e-07 1.3689615e-06 1.9447139e-06 -1.8952827e-06 -0.0065524634 0 18023100 -0.0065524652 -0.0065524652 4.640273e-07 1.3409386e-06 1.9049311e-06 -1.8537878e-06 -0.0065524652 0 18023200 -0.0065524669 -0.0065524669 4.5545009e-07 1.3137002e-06 1.8662663e-06 -1.8136162e-06 -0.0065524669 0 18023300 -0.0065524687 -0.0065524687 4.4706301e-07 1.287221e-06 1.8286831e-06 -1.7747151e-06 -0.0065524687 0 18023400 -0.0065524703 -0.0065524703 4.3886309e-07 1.2614766e-06 1.7921462e-06 -1.7370336e-06 -0.0065524703 0 18023500 -0.006552472 -0.006552472 4.3084722e-07 1.2364434e-06 1.7566219e-06 -1.7005235e-06 -0.006552472 0 18023600 -0.0065524736 -0.0065524736 4.2301223e-07 1.2120985e-06 1.7220772e-06 -1.665139e-06 -0.0065524736 0 18023700 -0.0065524752 -0.0065524752 4.1535487e-07 1.18842e-06 1.6884806e-06 -1.6308361e-06 -0.0065524752 0 18023800 -0.0065524767 -0.0065524767 4.0787183e-07 1.1653868e-06 1.6558017e-06 -1.597573e-06 -0.0065524767 0 18023900 -0.0065524783 -0.0065524783 4.0055983e-07 1.1429782e-06 1.6240112e-06 -1.5653098e-06 -0.0065524783 0 18024000 -0.0065524797 -0.0065524797 3.9341545e-07 1.1211744e-06 1.5930805e-06 -1.5340086e-06 -0.0065524797 0 18024100 -0.0065524812 -0.0065524812 3.8643535e-07 1.0999565e-06 1.5629823e-06 -1.5036328e-06 -0.0065524812 0 18024200 -0.0065524826 -0.0065524826 3.7961614e-07 1.079306e-06 1.5336903e-06 -1.4741479e-06 -0.0065524826 0 18024300 -0.006552484 -0.006552484 3.7295444e-07 1.0592049e-06 1.505179e-06 -1.4455205e-06 -0.006552484 0 18024400 -0.0065524854 -0.0065524854 3.6644688e-07 1.0396362e-06 1.4774236e-06 -1.4177191e-06 -0.0065524854 0 18024500 -0.0065524868 -0.0065524868 3.6009008e-07 1.0205831e-06 1.4504005e-06 -1.3907134e-06 -0.0065524868 0 18024600 -0.0065524881 -0.0065524881 3.5388075e-07 1.0020297e-06 1.4240868e-06 -1.3644742e-06 -0.0065524881 0 18024700 -0.0065524894 -0.0065524894 3.4781554e-07 9.8396041e-07 1.3984602e-06 -1.338974e-06 -0.0065524894 0 18024800 -0.0065524907 -0.0065524907 3.4189118e-07 9.6636028e-07 1.3734995e-06 -1.3141862e-06 -0.0065524907 0 18024900 -0.0065524919 -0.0065524919 3.3610444e-07 9.4921483e-07 1.3491839e-06 -1.2900854e-06 -0.0065524919 0 18025000 -0.0065524931 -0.0065524931 3.3045213e-07 9.3251009e-07 1.3254936e-06 -1.2666473e-06 -0.0065524931 0 18025100 -0.0065524944 -0.0065524944 3.2493106e-07 9.1623253e-07 1.3024092e-06 -1.2438486e-06 -0.0065524944 0 18025200 -0.0065524955 -0.0065524955 3.1953814e-07 9.003691e-07 1.2799122e-06 -1.2216669e-06 -0.0065524955 0 18025300 -0.0065524967 -0.0065524967 3.1427028e-07 8.8490719e-07 1.2579846e-06 -1.2000809e-06 -0.0065524967 0 18025400 -0.0065524979 -0.0065524979 3.091245e-07 8.6983461e-07 1.236609e-06 -1.1790701e-06 -0.0065524979 0 18025500 -0.006552499 -0.006552499 3.040978e-07 8.5513957e-07 1.2157687e-06 -1.1586148e-06 -0.006552499 0 18025600 -0.0065525001 -0.0065525001 2.9918729e-07 8.4081068e-07 1.1954474e-06 -1.1386962e-06 -0.0065525001 0 18025700 -0.0065525012 -0.0065525012 2.9439009e-07 8.2683693e-07 1.1756295e-06 -1.1192962e-06 -0.0065525012 0 18025800 -0.0065525023 -0.0065525023 2.8970341e-07 8.1320767e-07 1.1562999e-06 -1.1003973e-06 -0.0065525023 0 18025900 -0.0065525033 -0.0065525033 2.8512449e-07 7.9991262e-07 1.1374438e-06 -1.081983e-06 -0.0065525033 0 18026000 -0.0065525044 -0.0065525044 2.8065066e-07 7.8694183e-07 1.1190473e-06 -1.0640372e-06 -0.0065525044 0 18026100 -0.0065525054 -0.0065525054 2.7627925e-07 7.7428568e-07 1.1010966e-06 -1.0465445e-06 -0.0065525054 0 18026200 -0.0065525064 -0.0065525064 2.720077e-07 7.6193486e-07 1.0835785e-06 -1.0294903e-06 -0.0065525064 0 18026300 -0.0065525074 -0.0065525074 2.678335e-07 7.4988037e-07 1.0664802e-06 -1.0128601e-06 -0.0065525074 0 18026400 -0.0065525084 -0.0065525084 2.6375414e-07 7.3811351e-07 1.0497894e-06 -9.9664051e-07 -0.0065525084 0 18026500 -0.0065525094 -0.0065525094 2.5976724e-07 7.2662589e-07 1.0334941e-06 -9.8081829e-07 -0.0065525094 0 18026600 -0.0065525103 -0.0065525103 2.5587043e-07 7.1540933e-07 1.0175828e-06 -9.6538084e-07 -0.0065525103 0 18026700 -0.0065525113 -0.0065525113 2.520614e-07 7.0445597e-07 1.0020443e-06 -9.5031602e-07 -0.0065525113 0 18026800 -0.0065525122 -0.0065525122 2.4833792e-07 6.9375818e-07 9.8686772e-07 -9.3561213e-07 -0.0065525122 0 18026900 -0.0065525131 -0.0065525131 2.4469778e-07 6.8330861e-07 9.7204269e-07 -9.2125795e-07 -0.0065525131 0 18027000 -0.006552514 -0.006552514 2.4113886e-07 6.7310011e-07 9.575591e-07 -9.0724263e-07 -0.006552514 0 18027100 -0.0065525149 -0.0065525149 2.3765905e-07 6.6312579e-07 9.434071e-07 -8.9355575e-07 -0.0065525149 0 18027200 -0.0065525158 -0.0065525158 2.3425631e-07 6.5337895e-07 9.2957727e-07 -8.8018728e-07 -0.0065525158 0 18027300 -0.0065525166 -0.0065525166 2.3092867e-07 6.4385312e-07 9.1606042e-07 -8.6712753e-07 -0.0065525166 0 18027400 -0.0065525175 -0.0065525175 2.276742e-07 6.3454207e-07 9.028477e-07 -8.5436718e-07 -0.0065525175 0 18027500 -0.0065525183 -0.0065525183 2.2449098e-07 6.2543971e-07 8.8993049e-07 -8.4189726e-07 -0.0065525183 0 18027600 -0.0065525191 -0.0065525191 2.2137721e-07 6.165402e-07 8.7730052e-07 -8.2970911e-07 -0.0065525191 0 18027637 -0.0065525194 -0.0065525194 2.2024235e-07 6.1329765e-07 8.7269861e-07 -8.2526922e-07 -0.0065525194 0 Loop time of 43.8075 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655217850571 -0.00655251941906 -0.00655251942723 Force two-norm initial, final = 5.06994e-05 2.85701e-06 Force max component initial, final = 4.83894e-05 7.31202e-07 Final line search alpha, max atom move = 1 7.31202e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.007 | 40.007 | 40.007 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95913 | 0.95913 | 0.95913 | 0.0 | 2.19 Output | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 0.01 Modify | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.24 Other | | 2.733 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18027637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18027637 -0.0065486644 -0.0065486644 0.0052646364 -0.0031070331 0.0015661929 0.017334749 -0.0065486644 0 18027700 -0.0065486856 -0.0065486856 2.2227388e-06 -9.4722714e-05 1.9477337e-05 8.1913594e-05 -0.0065486856 0 18027800 -0.0065486979 -0.0065486979 1.3030689e-06 6.8407853e-06 6.784798e-06 -9.7163766e-06 -0.0065486979 0 18027900 -0.0065487097 -0.0065487097 1.2968935e-06 6.8130186e-06 6.4547725e-06 -9.3771107e-06 -0.0065487097 0 18028000 -0.0065487208 -0.0065487208 1.2890476e-06 6.6162753e-06 6.2687656e-06 -9.0178981e-06 -0.0065487208 0 18028100 -0.0065487315 -0.0065487315 1.2795529e-06 6.4259369e-06 6.0895694e-06 -8.6768475e-06 -0.0065487315 0 18028200 -0.0065487416 -0.0065487416 1.2686032e-06 6.2421809e-06 5.9165232e-06 -8.3528946e-06 -0.0065487416 0 18028300 -0.0065487512 -0.0065487512 1.2563751e-06 6.0647588e-06 5.7493957e-06 -8.0450293e-06 -0.0065487512 0 18028400 -0.0065487604 -0.0065487604 1.2430296e-06 5.8934308e-06 5.5879658e-06 -7.7523079e-06 -0.0065487604 0 18028500 -0.0065487691 -0.0065487691 1.2287132e-06 5.7279671e-06 5.4320212e-06 -7.4738488e-06 -0.0065487691 0 18028600 -0.0065487775 -0.0065487775 1.2135592e-06 5.5681472e-06 5.281358e-06 -7.2088278e-06 -0.0065487775 0 18028700 -0.0065487855 -0.0065487855 1.1976886e-06 5.4137595e-06 5.1357804e-06 -6.956474e-06 -0.0065487855 0 18028800 -0.0065487931 -0.0065487931 1.1812115e-06 5.2646006e-06 4.9951002e-06 -6.7160663e-06 -0.0065487931 0 18028900 -0.0065488005 -0.0065488005 1.1642275e-06 5.1204757e-06 4.8591367e-06 -6.4869298e-06 -0.0065488005 0 18029000 -0.0065488075 -0.0065488075 1.146827e-06 4.9811974e-06 4.7277163e-06 -6.2684326e-06 -0.0065488075 0 18029100 -0.0065488142 -0.0065488142 1.1290918e-06 4.8465859e-06 4.6006721e-06 -6.0599825e-06 -0.0065488142 0 18029200 -0.0065488206 -0.0065488206 1.1110958e-06 4.7164687e-06 4.4778437e-06 -5.861025e-06 -0.0065488206 0 18029300 -0.0065488268 -0.0065488268 1.0929057e-06 4.5906798e-06 4.3590771e-06 -5.6710399e-06 -0.0065488268 0 18029400 -0.0065488327 -0.0065488327 1.0745816e-06 4.4690601e-06 4.2442242e-06 -5.4895395e-06 -0.0065488327 0 18029500 -0.0065488385 -0.0065488385 1.0561776e-06 4.3514566e-06 4.1331426e-06 -5.3160664e-06 -0.0065488385 0 18029600 -0.006548844 -0.006548844 1.0377422e-06 4.2377222e-06 4.0256954e-06 -5.1501909e-06 -0.006548844 0 18029700 -0.0065488492 -0.0065488492 1.019319e-06 4.1277157e-06 3.9217511e-06 -4.9915097e-06 -0.0065488492 0 18029800 -0.0065488543 -0.0065488543 1.0009469e-06 4.0213015e-06 3.8211831e-06 -4.839644e-06 -0.0065488543 0 18029900 -0.0065488593 -0.0065488593 9.826604e-07 3.918349e-06 3.7238699e-06 -4.6942378e-06 -0.0065488593 0 18030000 -0.006548864 -0.006548864 9.6449047e-07 3.8187331e-06 3.6296945e-06 -4.5549562e-06 -0.006548864 0 18030100 -0.0065488686 -0.0065488686 9.4646434e-07 3.7223332e-06 3.5385444e-06 -4.4214845e-06 -0.0065488686 0 18030200 -0.006548873 -0.006548873 9.286061e-07 3.6290334e-06 3.4503114e-06 -4.2935264e-06 -0.006548873 0 18030300 -0.0065488773 -0.0065488773 9.1093692e-07 3.5387224e-06 3.3648914e-06 -4.1708031e-06 -0.0065488773 0 18030400 -0.0065488814 -0.0065488814 8.9347527e-07 3.4512933e-06 3.2821844e-06 -4.0530519e-06 -0.0065488814 0 18030500 -0.0065488854 -0.0065488854 8.7623721e-07 3.3666429e-06 3.2020941e-06 -3.9400254e-06 -0.0065488854 0 18030600 -0.0065488893 -0.0065488893 8.5923659e-07 3.2846724e-06 3.1245278e-06 -3.8314904e-06 -0.0065488893 0 18030700 -0.0065488931 -0.0065488931 8.4248526e-07 3.2052865e-06 3.0493964e-06 -3.7272272e-06 -0.0065488931 0 18030800 -0.0065488967 -0.0065488967 8.2599322e-07 3.1283937e-06 2.9766142e-06 -3.6270282e-06 -0.0065488967 0 18030900 -0.0065489003 -0.0065489003 8.0976885e-07 3.0539058e-06 2.9060985e-06 -3.5306977e-06 -0.0065489003 0 18031000 -0.0065489037 -0.0065489037 7.9381901e-07 2.9817381e-06 2.8377701e-06 -3.4380511e-06 -0.0065489037 0 18031100 -0.006548907 -0.006548907 7.7814921e-07 2.911809e-06 2.7715524e-06 -3.3489138e-06 -0.006548907 0 18031200 -0.0065489103 -0.0065489103 7.6276371e-07 2.8440402e-06 2.7073719e-06 -3.263121e-06 -0.0065489103 0 18031300 -0.0065489134 -0.0065489134 7.4766571e-07 2.7783561e-06 2.6451577e-06 -3.1805168e-06 -0.0065489134 0 18031400 -0.0065489165 -0.0065489165 7.3285737e-07 2.7146841e-06 2.5848418e-06 -3.1009538e-06 -0.0065489165 0 18031500 -0.0065489195 -0.0065489195 7.1833997e-07 2.6529543e-06 2.5263583e-06 -3.0242927e-06 -0.0065489195 0 18031600 -0.0065489224 -0.0065489224 7.0411399e-07 2.5930992e-06 2.4696442e-06 -2.9504015e-06 -0.0065489224 0 18031700 -0.0065489253 -0.0065489253 6.9017918e-07 2.5350543e-06 2.4146386e-06 -2.8791554e-06 -0.0065489253 0 18031800 -0.006548928 -0.006548928 6.7653466e-07 2.4787571e-06 2.3612829e-06 -2.810436e-06 -0.006548928 0 18031900 -0.0065489307 -0.0065489307 6.6317895e-07 2.4241475e-06 2.3095207e-06 -2.7441313e-06 -0.0065489307 0 18032000 -0.0065489334 -0.0065489334 6.5011008e-07 2.3711678e-06 2.2592975e-06 -2.680135e-06 -0.0065489334 0 18032100 -0.006548936 -0.006548936 6.3732563e-07 2.3197622e-06 2.2105612e-06 -2.6183464e-06 -0.006548936 0 18032200 -0.0065489385 -0.0065489385 6.2482277e-07 2.2698771e-06 2.1632611e-06 -2.5586699e-06 -0.0065489385 0 18032300 -0.0065489409 -0.0065489409 6.1259833e-07 2.221461e-06 2.1173488e-06 -2.5010148e-06 -0.0065489409 0 18032400 -0.0065489434 -0.0065489434 6.0064883e-07 2.174464e-06 2.0727775e-06 -2.445295e-06 -0.0065489434 0 18032500 -0.0065489457 -0.0065489457 5.8897054e-07 2.1288383e-06 2.029502e-06 -2.3914287e-06 -0.0065489457 0 18032600 -0.006548948 -0.006548948 5.7755947e-07 2.0845377e-06 1.9874789e-06 -2.3393382e-06 -0.006548948 0 18032700 -0.0065489503 -0.0065489503 5.6641148e-07 2.0415178e-06 1.9466663e-06 -2.2889496e-06 -0.0065489503 0 18032800 -0.0065489525 -0.0065489525 5.5552224e-07 1.9997356e-06 1.9070239e-06 -2.2401928e-06 -0.0065489525 0 18032900 -0.0065489546 -0.0065489546 5.4488727e-07 1.9591499e-06 1.8685129e-06 -2.1930009e-06 -0.0065489546 0 18033000 -0.0065489568 -0.0065489568 5.3450202e-07 1.9197209e-06 1.8310956e-06 -2.1473104e-06 -0.0065489568 0 18033100 -0.0065489588 -0.0065489588 5.2436182e-07 1.8814102e-06 1.794736e-06 -2.1030607e-06 -0.0065489588 0 18033200 -0.0065489609 -0.0065489609 5.1446194e-07 1.844181e-06 1.7593992e-06 -2.0601943e-06 -0.0065489609 0 18033300 -0.0065489629 -0.0065489629 5.047976e-07 1.8079975e-06 1.7250516e-06 -2.0186563e-06 -0.0065489629 0 18033400 -0.0065489648 -0.0065489648 4.9536399e-07 1.7728254e-06 1.6916609e-06 -1.9783943e-06 -0.0065489648 0 18033500 -0.0065489668 -0.0065489668 4.8615628e-07 1.7386316e-06 1.6591958e-06 -1.9393585e-06 -0.0065489668 0 18033600 -0.0065489687 -0.0065489687 4.7716964e-07 1.7053841e-06 1.6276262e-06 -1.9015014e-06 -0.0065489687 0 18033700 -0.0065489705 -0.0065489705 4.6839924e-07 1.6730522e-06 1.5969231e-06 -1.8647776e-06 -0.0065489705 0 18033800 -0.0065489723 -0.0065489723 4.5984027e-07 1.6416062e-06 1.5670584e-06 -1.8291439e-06 -0.0065489723 0 18033900 -0.0065489741 -0.0065489741 4.5148795e-07 1.6110174e-06 1.5380052e-06 -1.7945588e-06 -0.0065489741 0 18034000 -0.0065489759 -0.0065489759 4.4333753e-07 1.5812583e-06 1.5097373e-06 -1.760983e-06 -0.0065489759 0 18034100 -0.0065489776 -0.0065489776 4.3538432e-07 1.5523021e-06 1.4822296e-06 -1.7283787e-06 -0.0065489776 0 18034200 -0.0065489793 -0.0065489793 4.2762366e-07 1.5241231e-06 1.4554579e-06 -1.69671e-06 -0.0065489793 0 18034300 -0.006548981 -0.006548981 4.2005095e-07 1.4966966e-06 1.4293987e-06 -1.6659425e-06 -0.006548981 0 18034400 -0.0065489827 -0.0065489827 4.1266166e-07 1.4699986e-06 1.4040294e-06 -1.6360431e-06 -0.0065489827 0 18034500 -0.0065489843 -0.0065489843 4.0545131e-07 1.4440061e-06 1.3793283e-06 -1.6069804e-06 -0.0065489843 0 18034600 -0.0065489859 -0.0065489859 3.9841551e-07 1.4186967e-06 1.3552742e-06 -1.5787244e-06 -0.0065489859 0 18034700 -0.0065489874 -0.0065489874 3.9154993e-07 1.3940489e-06 1.3318469e-06 -1.551246e-06 -0.0065489874 0 18034800 -0.006548989 -0.006548989 3.8485031e-07 1.370042e-06 1.3090268e-06 -1.5245179e-06 -0.006548989 0 18034900 -0.0065489905 -0.0065489905 3.7831246e-07 1.346656e-06 1.2867949e-06 -1.4985134e-06 -0.0065489905 0 18035000 -0.006548992 -0.006548992 3.719323e-07 1.3238714e-06 1.2651329e-06 -1.4732074e-06 -0.006548992 0 18035100 -0.0065489935 -0.0065489935 3.657058e-07 1.3016696e-06 1.2440232e-06 -1.4485754e-06 -0.0065489935 0 18035200 -0.006548995 -0.006548995 3.5962902e-07 1.2800327e-06 1.2234487e-06 -1.4245944e-06 -0.006548995 0 18035300 -0.0065489964 -0.0065489964 3.536981e-07 1.2589431e-06 1.2033931e-06 -1.4012418e-06 -0.0065489964 0 18035400 -0.0065489978 -0.0065489978 3.4790926e-07 1.238384e-06 1.1838403e-06 -1.3784965e-06 -0.0065489978 0 18035500 -0.0065489992 -0.0065489992 3.4225882e-07 1.2183392e-06 1.164775e-06 -1.3563378e-06 -0.0065489992 0 18035600 -0.0065490006 -0.0065490006 3.3674316e-07 1.198793e-06 1.1461825e-06 -1.334746e-06 -0.0065490006 0 18035700 -0.0065490019 -0.0065490019 3.3135876e-07 1.1797303e-06 1.1280482e-06 -1.3137022e-06 -0.0065490019 0 18035800 -0.0065490033 -0.0065490033 3.2610216e-07 1.1611364e-06 1.1103585e-06 -1.2931884e-06 -0.0065490033 0 18035900 -0.0065490046 -0.0065490046 3.2096999e-07 1.1429971e-06 1.0930999e-06 -1.273187e-06 -0.0065490046 0 18036000 -0.0065490059 -0.0065490059 3.1595899e-07 1.1252988e-06 1.0762595e-06 -1.2536814e-06 -0.0065490059 0 18036100 -0.0065490072 -0.0065490072 3.1106593e-07 1.1080283e-06 1.0598249e-06 -1.2346554e-06 -0.0065490072 0 18036200 -0.0065490084 -0.0065490084 3.062877e-07 1.0911728e-06 1.0437838e-06 -1.2160935e-06 -0.0065490084 0 18036300 -0.0065490097 -0.0065490097 3.0162123e-07 1.0747199e-06 1.0281247e-06 -1.1979809e-06 -0.0065490097 0 18036400 -0.0065490109 -0.0065490109 2.9706357e-07 1.0586578e-06 1.0128362e-06 -1.1803033e-06 -0.0065490109 0 18036500 -0.0065490122 -0.0065490122 2.926118e-07 1.0429749e-06 9.9790749e-07 -1.1630469e-06 -0.0065490122 0 18036600 -0.0065490134 -0.0065490134 2.8826312e-07 1.02766e-06 9.8332797e-07 -1.1461986e-06 -0.0065490134 0 18036700 -0.0065490146 -0.0065490146 2.8401477e-07 1.0127024e-06 9.6908744e-07 -1.1297455e-06 -0.0065490146 0 18036800 -0.0065490157 -0.0065490157 2.7986407e-07 9.9809163e-07 9.5517604e-07 -1.1136755e-06 -0.0065490157 0 18036900 -0.0065490169 -0.0065490169 2.7580843e-07 9.8381766e-07 9.4158423e-07 -1.0979766e-06 -0.0065490169 0 18037000 -0.006549018 -0.006549018 2.7184529e-07 9.6987071e-07 9.2830277e-07 -1.0826376e-06 -0.006549018 0 18037100 -0.0065490192 -0.0065490192 2.6797218e-07 9.5624134e-07 9.1532273e-07 -1.0676475e-06 -0.0065490192 0 18037200 -0.0065490203 -0.0065490203 2.6418672e-07 9.4292044e-07 9.0263552e-07 -1.0529958e-06 -0.0065490203 0 18037300 -0.0065490214 -0.0065490214 2.6048654e-07 9.2989918e-07 8.9023271e-07 -1.0386723e-06 -0.0065490214 0 18037400 -0.0065490225 -0.0065490225 2.5686939e-07 9.1716903e-07 8.7810626e-07 -1.0246671e-06 -0.0065490225 0 18037500 -0.0065490236 -0.0065490236 2.5333305e-07 9.0472173e-07 8.6624836e-07 -1.0109709e-06 -0.0065490236 0 18037600 -0.0065490246 -0.0065490246 2.4987535e-07 8.9254926e-07 8.546514e-07 -9.9757462e-07 -0.0065490246 0 18037637 -0.006549025 -0.006549025 2.4861552e-07 8.8811356e-07 8.5042519e-07 -9.926922e-07 -0.006549025 0 Loop time of 43.808 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654866437027 -0.00654902501038 -0.00654902502095 Force two-norm initial, final = 4.8146e-05 3.2508e-06 Force max component initial, final = 4.58199e-05 8.13394e-07 Final line search alpha, max atom move = 1 8.13394e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97623 | 0.97623 | 0.97623 | 0.0 | 2.23 Output | 0.003377 | 0.003377 | 0.003377 | 0.0 | 0.01 Modify | 0.068046 | 0.068046 | 0.068046 | 0.0 | 0.16 Other | | 3.231 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18037637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18037637 -0.0065457984 -0.0065457984 0.0044449518 -0.0032743265 0.0014096261 0.015199556 -0.0065457984 0 18037700 -0.0065458157 -0.0065458157 2.3232335e-06 -8.7456115e-05 2.3112947e-05 7.1312868e-05 -0.0065458157 0 18037800 -0.0065458264 -0.0065458264 1.5155526e-06 7.8343974e-06 5.8425571e-06 -9.1302968e-06 -0.0065458264 0 18037900 -0.0065458365 -0.0065458365 1.4971439e-06 7.7724751e-06 5.5413023e-06 -8.8223457e-06 -0.0065458365 0 18038000 -0.0065458461 -0.0065458461 1.4778285e-06 7.5485527e-06 5.3833986e-06 -8.4984658e-06 -0.0065458461 0 18038100 -0.0065458553 -0.0065458553 1.4576143e-06 7.3320982e-06 5.2313011e-06 -8.1905565e-06 -0.0065458553 0 18038200 -0.0065458641 -0.0065458641 1.4366428e-06 7.1232317e-06 5.0843928e-06 -7.8976962e-06 -0.0065458641 0 18038300 -0.0065458724 -0.0065458724 1.4150423e-06 6.9216592e-06 4.9424804e-06 -7.6190126e-06 -0.0065458724 0 18038400 -0.0065458805 -0.0065458805 1.3929291e-06 6.7270978e-06 4.8053795e-06 -7.3536899e-06 -0.0065458805 0 18038500 -0.0065458881 -0.0065458881 1.3704081e-06 6.5392767e-06 4.6729127e-06 -7.1009652e-06 -0.0065458881 0 18038600 -0.0065458955 -0.0065458955 1.3475737e-06 6.3579365e-06 4.5449094e-06 -6.8601247e-06 -0.0065458955 0 18038700 -0.0065459025 -0.0065459025 1.3245114e-06 6.1828286e-06 4.4212056e-06 -6.6305001e-06 -0.0065459025 0 18038800 -0.0065459092 -0.0065459092 1.3012977e-06 6.0137149e-06 4.3016439e-06 -6.4114656e-06 -0.0065459092 0 18038900 -0.0065459157 -0.0065459157 1.2780016e-06 5.850367e-06 4.1860725e-06 -6.2024348e-06 -0.0065459157 0 18039000 -0.0065459219 -0.0065459219 1.2546846e-06 5.692566e-06 4.074346e-06 -6.0028582e-06 -0.0065459219 0 18039100 -0.0065459279 -0.0065459279 1.2314018e-06 5.5401021e-06 3.966324e-06 -5.8122206e-06 -0.0065459279 0 18039200 -0.0065459336 -0.0065459336 1.2082025e-06 5.3927741e-06 3.8618721e-06 -5.6300386e-06 -0.0065459336 0 18039300 -0.0065459392 -0.0065459392 1.1851303e-06 5.2503889e-06 3.7608605e-06 -5.4558586e-06 -0.0065459392 0 18039400 -0.0065459445 -0.0065459445 1.1622238e-06 5.1127615e-06 3.6631647e-06 -5.2892546e-06 -0.0065459445 0 18039500 -0.0065459497 -0.0065459497 1.1395174e-06 4.9797141e-06 3.5686649e-06 -5.1298269e-06 -0.0065459497 0 18039600 -0.0065459546 -0.0065459546 1.1170409e-06 4.8510763e-06 3.4772458e-06 -4.9771995e-06 -0.0065459546 0 18039700 -0.0065459594 -0.0065459594 1.0948207e-06 4.7266846e-06 3.3887965e-06 -4.8310191e-06 -0.0065459594 0 18039800 -0.0065459641 -0.0065459641 1.0728796e-06 4.606382e-06 3.3032104e-06 -4.6909536e-06 -0.0065459641 0 18039900 -0.0065459686 -0.0065459686 1.0512374e-06 4.4900177e-06 3.2203849e-06 -4.5566904e-06 -0.0065459686 0 18040000 -0.0065459729 -0.0065459729 1.029911e-06 4.377447e-06 3.1402213e-06 -4.4279354e-06 -0.0065459729 0 18040100 -0.0065459771 -0.0065459771 1.0089147e-06 4.2685311e-06 3.0626247e-06 -4.3044115e-06 -0.0065459771 0 18040200 -0.0065459812 -0.0065459812 9.8826069e-07 4.1631363e-06 2.9875036e-06 -4.1858579e-06 -0.0065459812 0 18040300 -0.0065459851 -0.0065459851 9.6795878e-07 4.0611348e-06 2.9147702e-06 -4.0720286e-06 -0.0065459851 0 18040400 -0.006545989 -0.006545989 9.4801702e-07 3.9624032e-06 2.8443398e-06 -3.9626919e-06 -0.006545989 0 18040500 -0.0065459927 -0.0065459927 9.2844174e-07 3.8668233e-06 2.776131e-06 -3.8576291e-06 -0.0065459927 0 18040600 -0.0065459963 -0.0065459963 9.092377e-07 3.7742815e-06 2.7100655e-06 -3.7566339e-06 -0.0065459963 0 18040700 -0.0065459998 -0.0065459998 8.9040827e-07 3.6846686e-06 2.6460679e-06 -3.6595117e-06 -0.0065459998 0 18040800 -0.0065460033 -0.0065460033 8.7195556e-07 3.5978797e-06 2.5840656e-06 -3.5660786e-06 -0.0065460033 0 18040900 -0.0065460066 -0.0065460066 8.5388058e-07 3.5138138e-06 2.5239886e-06 -3.4761607e-06 -0.0065460066 0 18041000 -0.0065460099 -0.0065460099 8.361833e-07 3.4323741e-06 2.4657698e-06 -3.389594e-06 -0.0065460099 0 18041100 -0.006546013 -0.006546013 8.1886283e-07 3.3534672e-06 2.4093444e-06 -3.3062231e-06 -0.006546013 0 18041200 -0.0065460161 -0.0065460161 8.0191744e-07 3.2770036e-06 2.3546501e-06 -3.2259013e-06 -0.0065460161 0 18041300 -0.0065460191 -0.0065460191 7.8534471e-07 3.202897e-06 2.3016267e-06 -3.1484896e-06 -0.0065460191 0 18041400 -0.0065460221 -0.0065460221 7.691416e-07 3.1310646e-06 2.2502167e-06 -3.0738564e-06 -0.0065460221 0 18041500 -0.006546025 -0.006546025 7.5330452e-07 3.0614266e-06 2.2003641e-06 -3.0018772e-06 -0.006546025 0 18041600 -0.0065460278 -0.0065460278 7.3782935e-07 2.9939064e-06 2.1520156e-06 -2.9324339e-06 -0.0065460278 0 18041700 -0.0065460305 -0.0065460305 7.227116e-07 2.9284301e-06 2.1051194e-06 -2.8654147e-06 -0.0065460305 0 18041800 -0.0065460332 -0.0065460332 7.079464e-07 2.8649268e-06 2.0596259e-06 -2.8007135e-06 -0.0065460332 0 18041900 -0.0065460358 -0.0065460358 6.9352855e-07 2.8033281e-06 2.0154871e-06 -2.7382296e-06 -0.0065460358 0 18042000 -0.0065460384 -0.0065460384 6.7945259e-07 2.7435684e-06 1.972657e-06 -2.6778676e-06 -0.0065460384 0 18042100 -0.0065460409 -0.0065460409 6.6571283e-07 2.6855843e-06 1.931091e-06 -2.6195368e-06 -0.0065460409 0 18042200 -0.0065460434 -0.0065460434 6.523034e-07 2.629315e-06 1.8907464e-06 -2.5631512e-06 -0.0065460434 0 18042300 -0.0065460458 -0.0065460458 6.3921827e-07 2.5747018e-06 1.851582e-06 -2.508629e-06 -0.0065460458 0 18042400 -0.0065460482 -0.0065460482 6.2645127e-07 2.5216883e-06 1.8135579e-06 -2.4558924e-06 -0.0065460482 0 18042500 -0.0065460505 -0.0065460505 6.1399619e-07 2.4702202e-06 1.7766359e-06 -2.4048676e-06 -0.0065460505 0 18042600 -0.0065460528 -0.0065460528 6.0184667e-07 2.4202451e-06 1.7407791e-06 -2.3554842e-06 -0.0065460528 0 18042700 -0.0065460551 -0.0065460551 5.8999638e-07 2.3717126e-06 1.7059519e-06 -2.3076754e-06 -0.0065460551 0 18042800 -0.0065460573 -0.0065460573 5.7843891e-07 2.3245742e-06 1.67212e-06 -2.2613775e-06 -0.0065460573 0 18042900 -0.0065460594 -0.0065460594 5.6716789e-07 2.2787832e-06 1.6392504e-06 -2.2165299e-06 -0.0065460594 0 18043000 -0.0065460616 -0.0065460616 5.5617692e-07 2.2342944e-06 1.6073112e-06 -2.1730749e-06 -0.0065460616 0 18043100 -0.0065460636 -0.0065460636 5.4545963e-07 2.1910646e-06 1.5762717e-06 -2.1309574e-06 -0.0065460636 0 18043200 -0.0065460657 -0.0065460657 5.3500972e-07 2.1490519e-06 1.5461023e-06 -2.090125e-06 -0.0065460657 0 18043300 -0.0065460677 -0.0065460677 5.2482088e-07 2.108216e-06 1.5167744e-06 -2.0505277e-06 -0.0065460677 0 18043400 -0.0065460697 -0.0065460697 5.1488693e-07 2.0685181e-06 1.4882605e-06 -2.0121178e-06 -0.0065460697 0 18043500 -0.0065460717 -0.0065460717 5.0520168e-07 2.0299208e-06 1.4605341e-06 -1.9748498e-06 -0.0065460717 0 18043600 -0.0065460736 -0.0065460736 4.9575908e-07 1.992388e-06 1.4335695e-06 -1.9386802e-06 -0.0065460736 0 18043700 -0.0065460755 -0.0065460755 4.8655314e-07 1.9558849e-06 1.4073421e-06 -1.9035676e-06 -0.0065460755 0 18043800 -0.0065460774 -0.0065460774 4.7757795e-07 1.9203781e-06 1.381828e-06 -1.8694722e-06 -0.0065460774 0 18043900 -0.0065460792 -0.0065460792 4.6882768e-07 1.8858352e-06 1.3570042e-06 -1.8363564e-06 -0.0065460792 0 18044000 -0.006546081 -0.006546081 4.6029665e-07 1.852225e-06 1.3328487e-06 -1.8041837e-06 -0.006546081 0 18044100 -0.0065460828 -0.0065460828 4.5197921e-07 1.8195175e-06 1.3093399e-06 -1.7729198e-06 -0.0065460828 0 18044200 -0.0065460846 -0.0065460846 4.4386989e-07 1.7876837e-06 1.2864573e-06 -1.7425314e-06 -0.0065460846 0 18044300 -0.0065460863 -0.0065460863 4.3596324e-07 1.7566957e-06 1.2641809e-06 -1.7129869e-06 -0.0065460863 0 18044400 -0.006546088 -0.006546088 4.28254e-07 1.7265264e-06 1.2424916e-06 -1.684256e-06 -0.006546088 0 18044500 -0.0065460897 -0.0065460897 4.2073696e-07 1.6971499e-06 1.2213707e-06 -1.6563097e-06 -0.0065460897 0 18044600 -0.0065460914 -0.0065460914 4.1340706e-07 1.668541e-06 1.2008004e-06 -1.6291203e-06 -0.0065460914 0 18044700 -0.006546093 -0.006546093 4.0625933e-07 1.6406756e-06 1.1807635e-06 -1.602661e-06 -0.006546093 0 18044800 -0.0065460946 -0.0065460946 3.9928891e-07 1.6135301e-06 1.1612431e-06 -1.5769065e-06 -0.0065460946 0 18044900 -0.0065460962 -0.0065460962 3.9249105e-07 1.5870822e-06 1.1422232e-06 -1.5518323e-06 -0.0065460962 0 18045000 -0.0065460978 -0.0065460978 3.8586113e-07 1.56131e-06 1.1236883e-06 -1.5274149e-06 -0.0065460978 0 18045100 -0.0065460994 -0.0065460994 3.7939462e-07 1.5361925e-06 1.1056233e-06 -1.503632e-06 -0.0065460994 0 18045200 -0.0065461009 -0.0065461009 3.730871e-07 1.5117094e-06 1.0880138e-06 -1.4804619e-06 -0.0065461009 0 18045300 -0.0065461024 -0.0065461024 3.6693427e-07 1.487841e-06 1.0708457e-06 -1.4578839e-06 -0.0065461024 0 18045400 -0.0065461039 -0.0065461039 3.6093192e-07 1.4645686e-06 1.0541055e-06 -1.4358784e-06 -0.0065461039 0 18045500 -0.0065461054 -0.0065461054 3.5507597e-07 1.4418738e-06 1.0377802e-06 -1.4144261e-06 -0.0065461054 0 18045600 -0.0065461069 -0.0065461069 3.4936243e-07 1.419739e-06 1.0218571e-06 -1.3935088e-06 -0.0065461069 0 18045700 -0.0065461083 -0.0065461083 3.4378739e-07 1.3981471e-06 1.006324e-06 -1.3731089e-06 -0.0065461083 0 18045800 -0.0065461098 -0.0065461098 3.383471e-07 1.3770817e-06 9.9116915e-07 -1.3532095e-06 -0.0065461098 0 18045900 -0.0065461112 -0.0065461112 3.3303785e-07 1.3565268e-06 9.763812e-07 -1.3337945e-06 -0.0065461112 0 18046000 -0.0065461126 -0.0065461126 3.2785605e-07 1.3364672e-06 9.6194909e-07 -1.3148482e-06 -0.0065461126 0 18046100 -0.006546114 -0.006546114 3.2279822e-07 1.316888e-06 9.4786224e-07 -1.2963556e-06 -0.006546114 0 18046200 -0.0065461153 -0.0065461153 3.1786095e-07 1.2977748e-06 9.3411033e-07 -1.2783023e-06 -0.0065461153 0 18046300 -0.0065461167 -0.0065461167 3.1304093e-07 1.2791137e-06 9.2068346e-07 -1.2606744e-06 -0.0065461167 0 18046400 -0.006546118 -0.006546118 3.0833497e-07 1.2608914e-06 9.0757203e-07 -1.2434586e-06 -0.006546118 0 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-0.0065461306 -0.0065461306 2.6690064e-07 1.1001543e-06 7.9190798e-07 -1.0913603e-06 -0.0065461306 0 18047500 -0.0065461318 -0.0065461318 2.6326072e-07 1.0859915e-06 7.8171617e-07 -1.0779256e-06 -0.0065461318 0 18047600 -0.006546133 -0.006546133 2.5970257e-07 1.0721375e-06 7.7174646e-07 -1.0647763e-06 -0.006546133 0 18047637 -0.0065461334 -0.0065461334 2.5840633e-07 1.067088e-06 7.6811272e-07 -1.0599817e-06 -0.0065461334 0 Loop time of 43.8751 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006545798417 -0.00654613342616 -0.00654613343786 Force two-norm initial, final = 4.26502e-05 3.41948e-06 Force max component initial, final = 4.01907e-05 8.24513e-07 Final line search alpha, max atom move = 1 8.24513e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.222 | 39.222 | 39.222 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1429 | 1.1429 | 1.1429 | 0.0 | 2.60 Output | 0.023895 | 0.023895 | 0.023895 | 0.0 | 0.05 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.25 Other | | 3.378 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18047637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18047637 -0.0065430941 -0.0065430941 0.0042743966 -0.0022333577 0.0013732174 0.01368333 -0.0065430941 0 18047700 -0.0065431078 -0.0065431078 2.357645e-06 -6.8439608e-05 1.3756116e-05 6.1756427e-05 -0.0065431078 0 18047800 -0.0065431164 -0.0065431164 1.5987942e-06 7.9736019e-06 4.8547671e-06 -8.0319865e-06 -0.0065431164 0 18047900 -0.0065431246 -0.0065431246 1.5719014e-06 7.8728508e-06 4.6188789e-06 -7.7760256e-06 -0.0065431246 0 18048000 -0.0065431325 -0.0065431325 1.5447806e-06 7.6501113e-06 4.4902127e-06 -7.5059822e-06 -0.0065431325 0 18048100 -0.00654314 -0.00654314 1.5174289e-06 7.4348615e-06 4.3661971e-06 -7.248772e-06 -0.00654314 0 18048200 -0.0065431472 -0.0065431472 1.4899343e-06 7.2271211e-06 4.2463577e-06 -7.0036757e-06 -0.0065431472 0 18048300 -0.0065431541 -0.0065431541 1.462376e-06 7.0265986e-06 4.1305413e-06 -6.7700119e-06 -0.0065431541 0 18048400 -0.0065431608 -0.0065431608 1.4348245e-06 6.8330144e-06 4.0186016e-06 -6.5471426e-06 -0.0065431608 0 18048500 -0.0065431671 -0.0065431671 1.4073429e-06 6.6461006e-06 3.9103977e-06 -6.3344698e-06 -0.0065431671 0 18048600 -0.0065431733 -0.0065431733 1.3799872e-06 6.4656007e-06 3.8057941e-06 -6.1314333e-06 -0.0065431733 0 18048700 -0.0065431791 -0.0065431791 1.3528071e-06 6.2912687e-06 3.7046604e-06 -5.9375077e-06 -0.0065431791 0 18048800 -0.0065431848 -0.0065431848 1.3258467e-06 6.1228691e-06 3.606871e-06 -5.7522002e-06 -0.0065431848 0 18048900 -0.0065431903 -0.0065431903 1.2991445e-06 5.9601764e-06 3.5123053e-06 -5.5750482e-06 -0.0065431903 0 18049000 -0.0065431955 -0.0065431955 1.2727345e-06 5.802974e-06 3.4208471e-06 -5.4056176e-06 -0.0065431955 0 18049100 -0.0065432006 -0.0065432006 1.2466462e-06 5.6510546e-06 3.3323846e-06 -5.2435005e-06 -0.0065432006 0 18049200 -0.0065432055 -0.0065432055 1.2209053e-06 5.5042193e-06 3.2468103e-06 -5.0883138e-06 -0.0065432055 0 18049300 -0.0065432103 -0.0065432103 1.1955336e-06 5.3622773e-06 3.1640205e-06 -4.9396971e-06 -0.0065432103 0 18049400 -0.0065432149 -0.0065432149 1.1705498e-06 5.2250457e-06 3.0839157e-06 -4.7973118e-06 -0.0065432149 0 18049500 -0.0065432193 -0.0065432193 1.1459699e-06 5.0923489e-06 3.0064e-06 -4.6608392e-06 -0.0065432193 0 18049600 -0.0065432236 -0.0065432236 1.1218068e-06 4.9640187e-06 2.9313811e-06 -4.5299794e-06 -0.0065432236 0 18049700 -0.0065432278 -0.0065432278 1.0980712e-06 4.8398933e-06 2.8587701e-06 -4.4044498e-06 -0.0065432278 0 18049800 -0.0065432318 -0.0065432318 1.0747716e-06 4.7198176e-06 2.7884817e-06 -4.2839844e-06 -0.0065432318 0 18049900 -0.0065432358 -0.0065432358 1.0519146e-06 4.6036428e-06 2.7204334e-06 -4.1683326e-06 -0.0065432358 0 18050000 -0.0065432396 -0.0065432396 1.0295047e-06 4.491226e-06 2.6545461e-06 -4.0572578e-06 -0.0065432396 0 18050100 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5.7260044e-07 2.433556e-06 1.4420487e-06 -2.1578034e-06 -0.006543317 0 18052900 -0.0065433191 -0.0065433191 5.6147199e-07 2.3874089e-06 1.41473e-06 -2.1177229e-06 -0.0065433191 0 18053000 -0.0065433212 -0.0065433212 5.5062783e-07 2.3425582e-06 1.3881743e-06 -2.0788491e-06 -0.0065433212 0 18053100 -0.0065433232 -0.0065433232 5.400608e-07 2.298961e-06 1.3623568e-06 -2.0411354e-06 -0.0065433232 0 18053200 -0.0065433252 -0.0065433252 5.2976386e-07 2.2565759e-06 1.3372533e-06 -2.0045376e-06 -0.0065433252 0 18053300 -0.0065433271 -0.0065433271 5.1973005e-07 2.215363e-06 1.3128405e-06 -1.9690134e-06 -0.0065433271 0 18053400 -0.0065433291 -0.0065433291 5.0995256e-07 2.1752838e-06 1.2890962e-06 -1.9345223e-06 -0.0065433291 0 18053500 -0.006543331 -0.006543331 5.0042473e-07 2.1363014e-06 1.2659986e-06 -1.9010259e-06 -0.006543331 0 18053600 -0.0065433328 -0.0065433328 4.9113999e-07 2.0983801e-06 1.243527e-06 -1.8684871e-06 -0.0065433328 0 18053700 -0.0065433347 -0.0065433347 4.8209192e-07 2.0614853e-06 1.2216612e-06 -1.8368708e-06 -0.0065433347 0 18053800 -0.0065433365 -0.0065433365 4.7327423e-07 2.025584e-06 1.2003819e-06 -1.8061432e-06 -0.0065433365 0 18053900 -0.0065433383 -0.0065433383 4.6468075e-07 1.9906441e-06 1.1796702e-06 -1.776272e-06 -0.0065433383 0 18054000 -0.0065433401 -0.0065433401 4.5630547e-07 1.9566346e-06 1.1595082e-06 -1.7472264e-06 -0.0065433401 0 18054100 -0.0065433419 -0.0065433419 4.4814251e-07 1.923526e-06 1.1398783e-06 -1.7189768e-06 -0.0065433419 0 18054200 -0.0065433436 -0.0065433436 4.401861e-07 1.8912893e-06 1.1207638e-06 -1.6914948e-06 -0.0065433436 0 18054300 -0.0065433454 -0.0065433454 4.3243063e-07 1.8598969e-06 1.1021484e-06 -1.6647534e-06 -0.0065433454 0 18054400 -0.0065433471 -0.0065433471 4.2487063e-07 1.8293221e-06 1.0840164e-06 -1.6387266e-06 -0.0065433471 0 18054500 -0.0065433487 -0.0065433487 4.1750075e-07 1.7995391e-06 1.0663527e-06 -1.6133896e-06 -0.0065433487 0 18054600 -0.0065433504 -0.0065433504 4.1031576e-07 1.770523e-06 1.0491427e-06 -1.5887184e-06 -0.0065433504 0 18054700 -0.006543352 -0.006543352 4.0331059e-07 1.7422497e-06 1.0323722e-06 -1.5646901e-06 -0.006543352 0 18054800 -0.0065433537 -0.0065433537 3.9648027e-07 1.7146961e-06 1.0160277e-06 -1.5412829e-06 -0.0065433537 0 18054900 -0.0065433553 -0.0065433553 3.8981998e-07 1.6878398e-06 1.0000958e-06 -1.5184757e-06 -0.0065433553 0 18055000 -0.0065433568 -0.0065433568 3.8332501e-07 1.6616591e-06 9.8456409e-07 -1.4962482e-06 -0.0065433568 0 18055100 -0.0065433584 -0.0065433584 3.7699079e-07 1.6361333e-06 9.6942011e-07 -1.474581e-06 -0.0065433584 0 18055200 -0.00654336 -0.00654336 3.7081285e-07 1.6112421e-06 9.5465204e-07 -1.4534556e-06 -0.00654336 0 18055300 -0.0065433615 -0.0065433615 3.6478686e-07 1.5869662e-06 9.4024842e-07 -1.4328541e-06 -0.0065433615 0 18055400 -0.006543363 -0.006543363 3.589086e-07 1.5632868e-06 9.261982e-07 -1.4127592e-06 -0.006543363 0 18055500 -0.0065433645 -0.0065433645 3.5317395e-07 1.5401856e-06 9.1249068e-07 -1.3931544e-06 -0.0065433645 0 18055600 -0.006543366 -0.006543366 3.4757893e-07 1.5176452e-06 8.9911551e-07 -1.3740239e-06 -0.006543366 0 18055700 -0.0065433675 -0.0065433675 3.4211964e-07 1.4956487e-06 8.8606273e-07 -1.3553525e-06 -0.0065433675 0 18055800 -0.0065433689 -0.0065433689 3.3679232e-07 1.4741796e-06 8.7332268e-07 -1.3371254e-06 -0.0065433689 0 18055900 -0.0065433704 -0.0065433704 3.3159329e-07 1.4532223e-06 8.6088602e-07 -1.3193285e-06 -0.0065433704 0 18056000 -0.0065433718 -0.0065433718 3.2651898e-07 1.4327614e-06 8.4874377e-07 -1.3019482e-06 -0.0065433718 0 18056100 -0.0065433732 -0.0065433732 3.2156591e-07 1.4127821e-06 8.3688717e-07 -1.2849716e-06 -0.0065433732 0 18056200 -0.0065433746 -0.0065433746 3.1673074e-07 1.3932703e-06 8.2530783e-07 -1.2683859e-06 -0.0065433746 0 18056300 -0.006543376 -0.006543376 3.1201017e-07 1.3742121e-06 8.1399759e-07 -1.2521791e-06 -0.006543376 0 18056400 -0.0065433774 -0.0065433774 3.0740104e-07 1.3555941e-06 8.0294858e-07 -1.2363396e-06 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18057400 -0.0065433904 -0.0065433904 2.6680061e-07 1.1909966e-06 7.0526768e-07 -1.0958625e-06 -0.0065433904 0 18057500 -0.0065433917 -0.0065433917 2.6323166e-07 1.1764585e-06 6.9664047e-07 -1.083404e-06 -0.0065433917 0 18057600 -0.0065433929 -0.0065433929 2.5974243e-07 1.1622311e-06 6.8819783e-07 -1.0712016e-06 -0.0065433929 0 18057637 -0.0065433933 -0.0065433933 2.5847117e-07 1.1570439e-06 6.851198e-07 -1.0667502e-06 -0.0065433933 0 Loop time of 43.6755 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654309408301 -0.00654339332721 -0.00654339333942 Force two-norm initial, final = 3.80884e-05 3.49522e-06 Force max component initial, final = 3.61931e-05 8.10096e-07 Final line search alpha, max atom move = 1 8.10096e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.697 | 39.697 | 39.697 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0657 | 1.0657 | 1.0657 | 0.0 | 2.44 Output | 0.0033829 | 0.0033829 | 0.0033829 | 0.0 | 0.01 Modify | 0.047514 | 0.047514 | 0.047514 | 0.0 | 0.11 Other | | 2.862 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18057637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18057637 -0.0065411951 -0.0065411951 0.0031161895 -0.0023802469 0.00089630684 0.010832509 -0.0065411951 0 18057700 -0.0065412043 -0.0065412043 2.0875839e-06 -5.900269e-05 1.4758118e-05 5.0507324e-05 -0.0065412043 0 18057800 -0.0065412104 -0.0065412104 1.5068869e-06 7.0560288e-06 3.7590413e-06 -6.2944095e-06 -0.0065412104 0 18057900 -0.0065412162 -0.0065412162 1.4763648e-06 6.9748328e-06 3.565396e-06 -6.1111344e-06 -0.0065412162 0 18058000 -0.0065412218 -0.0065412218 1.4461706e-06 6.784408e-06 3.4693673e-06 -5.9152636e-06 -0.0065412218 0 18058100 -0.0065412272 -0.0065412272 1.4162813e-06 6.6002337e-06 3.376795e-06 -5.7281849e-06 -0.0065412272 0 18058200 -0.0065412324 -0.0065412324 1.386734e-06 6.4223527e-06 3.2872782e-06 -5.549429e-06 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6.2174107e-07 2.6907738e-06 1.3861134e-06 -2.211664e-06 -0.0065413482 0 18062000 -0.0065413502 -0.0065413502 6.0917526e-07 2.6380449e-06 1.3589628e-06 -2.1694819e-06 -0.0065413502 0 18062100 -0.0065413522 -0.0065413522 5.9693601e-07 2.5868336e-06 1.3325875e-06 -2.1286131e-06 -0.0065413522 0 18062200 -0.0065413542 -0.0065413542 5.8501505e-07 2.537089e-06 1.3069619e-06 -2.0890057e-06 -0.0065413542 0 18062300 -0.0065413562 -0.0065413562 5.7340426e-07 2.4887618e-06 1.2820612e-06 -2.0506102e-06 -0.0065413562 0 18062400 -0.0065413581 -0.0065413581 5.6209563e-07 2.4418049e-06 1.2578617e-06 -2.0133797e-06 -0.0065413581 0 18062500 -0.00654136 -0.00654136 5.5108131e-07 2.3961727e-06 1.2343404e-06 -1.9772692e-06 -0.00654136 0 18062600 -0.0065413619 -0.0065413619 5.4035357e-07 2.3518213e-06 1.2114751e-06 -1.9422356e-06 -0.0065413619 0 18062700 -0.0065413637 -0.0065413637 5.2990483e-07 2.3087083e-06 1.1892444e-06 -1.9082382e-06 -0.0065413637 0 18062800 -0.0065413656 -0.0065413656 5.1972769e-07 2.2667929e-06 1.1676277e-06 -1.8752376e-06 -0.0065413656 0 18062900 -0.0065413674 -0.0065413674 5.0981485e-07 2.2260359e-06 1.1466052e-06 -1.8431966e-06 -0.0065413674 0 18063000 -0.0065413692 -0.0065413692 5.0015922e-07 2.1863994e-06 1.1261576e-06 -1.8120793e-06 -0.0065413692 0 18063100 -0.0065413709 -0.0065413709 4.9075381e-07 2.1478467e-06 1.1062663e-06 -1.7818517e-06 -0.0065413709 0 18063200 -0.0065413727 -0.0065413727 4.8159184e-07 2.1103428e-06 1.0869137e-06 -1.7524809e-06 -0.0065413727 0 18063300 -0.0065413744 -0.0065413744 4.7266664e-07 2.0738536e-06 1.0680822e-06 -1.7239359e-06 -0.0065413744 0 18063400 -0.0065413761 -0.0065413761 4.6397172e-07 2.0383463e-06 1.0497554e-06 -1.6961866e-06 -0.0065413761 0 18063500 -0.0065413777 -0.0065413777 4.5550073e-07 2.0037894e-06 1.0319172e-06 -1.6692044e-06 -0.0065413777 0 18063600 -0.0065413794 -0.0065413794 4.472475e-07 1.9701524e-06 1.014552e-06 -1.6429619e-06 -0.0065413794 0 18063700 -0.006541381 -0.006541381 4.3920597e-07 1.9374059e-06 9.9764488e-07 -1.6174328e-06 -0.006541381 0 18063800 -0.0065413827 -0.0065413827 4.3137029e-07 1.9055215e-06 9.811814e-07 -1.592592e-06 -0.0065413827 0 18063900 -0.0065413843 -0.0065413843 4.2373469e-07 1.8744718e-06 9.6514759e-07 -1.5684154e-06 -0.0065413843 0 18064000 -0.0065413859 -0.0065413859 4.1629361e-07 1.8442306e-06 9.4952998e-07 -1.5448797e-06 -0.0065413859 0 18064100 -0.0065413874 -0.0065413874 4.090416e-07 1.8147723e-06 9.3431557e-07 -1.521963e-06 -0.0065413874 0 18064200 -0.006541389 -0.006541389 4.0197336e-07 1.7860722e-06 9.194918e-07 -1.4996439e-06 -0.006541389 0 18064300 -0.0065413905 -0.0065413905 3.9508373e-07 1.7581067e-06 9.0504653e-07 -1.477902e-06 -0.0065413905 0 18064400 -0.006541392 -0.006541392 3.8836771e-07 1.7308528e-06 8.9096806e-07 -1.4567178e-06 -0.006541392 0 18064500 -0.0065413936 -0.0065413936 3.8182039e-07 1.7042885e-06 8.7724505e-07 -1.4360724e-06 -0.0065413936 0 18064600 -0.006541395 -0.006541395 3.7543705e-07 1.6783924e-06 8.638666e-07 -1.4159479e-06 -0.006541395 0 18064700 -0.0065413965 -0.0065413965 3.6921305e-07 1.6531439e-06 8.5082212e-07 -1.3963268e-06 -0.0065413965 0 18064800 -0.006541398 -0.006541398 3.631439e-07 1.628523e-06 8.3810142e-07 -1.3771927e-06 -0.006541398 0 18064900 -0.0065413994 -0.0065413994 3.5722525e-07 1.6045105e-06 8.2569467e-07 -1.3585294e-06 -0.0065413994 0 18065000 -0.0065414009 -0.0065414009 3.5145284e-07 1.5810879e-06 8.1359231e-07 -1.3403217e-06 -0.0065414009 0 18065100 -0.0065414023 -0.0065414023 3.4582255e-07 1.5582372e-06 8.0178517e-07 -1.3225547e-06 -0.0065414023 0 18065200 -0.0065414037 -0.0065414037 3.4033039e-07 1.5359411e-06 7.9026433e-07 -1.3052142e-06 -0.0065414037 0 18065300 -0.0065414051 -0.0065414051 3.3497245e-07 1.5141828e-06 7.7902121e-07 -1.2882867e-06 -0.0065414051 0 18065400 -0.0065414065 -0.0065414065 3.2974495e-07 1.4929462e-06 7.680475e-07 -1.2717589e-06 -0.0065414065 0 18065500 -0.0065414079 -0.0065414079 3.2464423e-07 1.4722157e-06 7.5733516e-07 -1.2556182e-06 -0.0065414079 0 18065600 -0.0065414092 -0.0065414092 3.196667e-07 1.4519761e-06 7.4687644e-07 -1.2398525e-06 -0.0065414092 0 18065700 -0.0065414106 -0.0065414106 3.1480892e-07 1.4322129e-06 7.3666383e-07 -1.2244499e-06 -0.0065414106 0 18065800 -0.0065414119 -0.0065414119 3.1006751e-07 1.4129119e-06 7.2669006e-07 -1.2093994e-06 -0.0065414119 0 18065900 -0.0065414132 -0.0065414132 3.0543922e-07 1.3940594e-06 7.1694815e-07 -1.1946899e-06 -0.0065414132 0 18066000 -0.0065414145 -0.0065414145 3.0092087e-07 1.3756424e-06 7.0743127e-07 -1.1803111e-06 -0.0065414145 0 18066100 -0.0065414158 -0.0065414158 2.9650939e-07 1.3576481e-06 6.9813289e-07 -1.1662528e-06 -0.0065414158 0 18066200 -0.0065414171 -0.0065414171 2.9220178e-07 1.340064e-06 6.8904665e-07 -1.1525054e-06 -0.0065414171 0 18066300 -0.0065414184 -0.0065414184 2.8799515e-07 1.3228784e-06 6.8016641e-07 -1.1390594e-06 -0.0065414184 0 18066400 -0.0065414197 -0.0065414197 2.8388667e-07 1.3060797e-06 6.7148623e-07 -1.1259059e-06 -0.0065414197 0 18066500 -0.006541421 -0.006541421 2.7987364e-07 1.2896567e-06 6.6300038e-07 -1.1130362e-06 -0.006541421 0 18066600 -0.0065414222 -0.0065414222 2.7595338e-07 1.2735987e-06 6.5470328e-07 -1.1004419e-06 -0.0065414222 0 18066700 -0.0065414234 -0.0065414234 2.7212333e-07 1.2578952e-06 6.4658956e-07 -1.0881148e-06 -0.0065414234 0 18066800 -0.0065414247 -0.0065414247 2.6838099e-07 1.2425361e-06 6.3865402e-07 -1.0760472e-06 -0.0065414247 0 18066900 -0.0065414259 -0.0065414259 2.6472393e-07 1.2275117e-06 6.308916e-07 -1.0642315e-06 -0.0065414259 0 18067000 -0.0065414271 -0.0065414271 2.6114981e-07 1.2128125e-06 6.2329746e-07 -1.0526605e-06 -0.0065414271 0 18067100 -0.0065414283 -0.0065414283 2.5765635e-07 1.1984293e-06 6.1586685e-07 -1.0413271e-06 -0.0065414283 0 18067200 -0.0065414295 -0.0065414295 2.5424133e-07 1.1843534e-06 6.0859523e-07 -1.0302246e-06 -0.0065414295 0 18067300 -0.0065414307 -0.0065414307 2.509026e-07 1.1705761e-06 6.0147815e-07 -1.0193465e-06 -0.0065414307 0 18067400 -0.0065414319 -0.0065414319 2.4763807e-07 1.1570892e-06 5.9451133e-07 -1.0086863e-06 -0.0065414319 0 18067500 -0.006541433 -0.006541433 2.4444574e-07 1.1438845e-06 5.8769065e-07 -9.9823799e-07 -0.006541433 0 18067600 -0.0065414342 -0.0065414342 2.4132361e-07 1.1309545e-06 5.8101207e-07 -9.8799571e-07 -0.0065414342 0 18067637 -0.0065414346 -0.0065414346 2.4018583e-07 1.1262384e-06 5.7857622e-07 -9.8425713e-07 -0.0065414346 0 Loop time of 46.5458 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654119508746 -0.00654143460766 -0.00654143461917 Force two-norm initial, final = 3.05233e-05 3.39279e-06 Force max component initial, final = 2.86614e-05 7.48084e-07 Final line search alpha, max atom move = 1 7.48084e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.334 | 42.334 | 42.334 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0383 | 1.0383 | 1.0383 | 0.0 | 2.23 Output | 0.003387 | 0.003387 | 0.003387 | 0.0 | 0.01 Modify | 0.049152 | 0.049152 | 0.049152 | 0.0 | 0.11 Other | | 3.121 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18067637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18067637 -0.0065396796 -0.0065396796 0.0025288496 -0.0012414704 0.00036235692 0.0084656622 -0.0065396796 0 18067700 -0.0065396852 -0.0065396852 1.7524212e-06 -3.3777891e-05 -1.3681887e-07 3.9171974e-05 -0.0065396852 0 18067800 -0.0065396892 -0.0065396892 1.2876087e-06 5.6934958e-06 2.7536008e-06 -4.5842706e-06 -0.0065396892 0 18067900 -0.0065396931 -0.0065396931 1.2591193e-06 5.6010457e-06 2.6427203e-06 -4.4664082e-06 -0.0065396931 0 18068000 -0.0065396968 -0.0065396968 1.2312066e-06 5.4556784e-06 2.5750545e-06 -4.3371132e-06 -0.0065396968 0 18068100 -0.0065397005 -0.0065397005 1.2038333e-06 5.3150106e-06 2.5096991e-06 -4.2132097e-06 -0.0065397005 0 18068200 -0.006539704 -0.006539704 1.1770053e-06 5.1790019e-06 2.446444e-06 -4.0944299e-06 -0.006539704 0 18068300 -0.0065397074 -0.0065397074 1.1507265e-06 5.0474806e-06 2.3852156e-06 -3.9805168e-06 -0.0065397074 0 18068400 -0.0065397107 -0.0065397107 1.1249987e-06 4.9202816e-06 2.3259429e-06 -3.8712284e-06 -0.0065397107 0 18068500 -0.0065397139 -0.0065397139 1.0998227e-06 4.7972462e-06 2.268558e-06 -3.7663362e-06 -0.0065397139 0 18068600 -0.006539717 -0.006539717 1.0751973e-06 4.6782219e-06 2.2129951e-06 -3.665625e-06 -0.006539717 0 18068700 -0.00653972 -0.00653972 1.0511206e-06 4.5630627e-06 2.1591908e-06 -3.5688916e-06 -0.00653972 0 18068800 -0.006539723 -0.006539723 1.0275893e-06 4.4516279e-06 2.1070842e-06 -3.4759443e-06 -0.006539723 0 18068900 -0.0065397258 -0.0065397258 1.004599e-06 4.3437825e-06 2.0566164e-06 -3.3866018e-06 -0.0065397258 0 18069000 -0.0065397286 -0.0065397286 9.821448e-07 4.2393969e-06 2.0077307e-06 -3.3006932e-06 -0.0065397286 0 18069100 -0.0065397314 -0.0065397314 9.6022071e-07 4.1383464e-06 1.9603724e-06 -3.2180567e-06 -0.0065397314 0 18069200 -0.006539734 -0.006539734 9.3882024e-07 4.0405113e-06 1.914489e-06 -3.1385395e-06 -0.006539734 0 18069300 -0.0065397366 -0.0065397366 9.1793627e-07 3.9457764e-06 1.8700295e-06 -3.061997e-06 -0.0065397366 0 18069400 -0.0065397392 -0.0065397392 8.9756121e-07 3.854031e-06 1.8269451e-06 -2.9882925e-06 -0.0065397392 0 18069500 -0.0065397417 -0.0065397417 8.7768705e-07 3.7651688e-06 1.7851886e-06 -2.9172962e-06 -0.0065397417 0 18069600 -0.0065397441 -0.0065397441 8.5830539e-07 3.6790875e-06 1.7447144e-06 -2.8488858e-06 -0.0065397441 0 18069700 -0.0065397465 -0.0065397465 8.3940756e-07 3.5956888e-06 1.7054788e-06 -2.7829449e-06 -0.0065397465 0 18069800 -0.0065397488 -0.0065397488 8.2098465e-07 3.5148779e-06 1.6674396e-06 -2.7193635e-06 -0.0065397488 0 18069900 -0.0065397511 -0.0065397511 8.0302752e-07 3.436564e-06 1.6305559e-06 -2.6580373e-06 -0.0065397511 0 18070000 -0.0065397534 -0.0065397534 7.855269e-07 3.3606594e-06 1.5947884e-06 -2.5988671e-06 -0.0065397534 0 18070100 -0.0065397556 -0.0065397556 7.6847342e-07 3.2870801e-06 1.5600993e-06 -2.5417591e-06 -0.0065397556 0 18070200 -0.0065397577 -0.0065397577 7.5185761e-07 3.2157449e-06 1.5264522e-06 -2.4866242e-06 -0.0065397577 0 18070300 -0.0065397599 -0.0065397599 7.3566998e-07 3.1465759e-06 1.4938117e-06 -2.4333776e-06 -0.0065397599 0 18070400 -0.0065397619 -0.0065397619 7.1990098e-07 3.0794981e-06 1.4621439e-06 -2.3819391e-06 -0.0065397619 0 18070500 -0.006539764 -0.006539764 7.0454114e-07 3.0144393e-06 1.4314162e-06 -2.3322321e-06 -0.006539764 0 18070600 -0.006539766 -0.006539766 6.8958094e-07 2.9513298e-06 1.4015969e-06 -2.284184e-06 -0.006539766 0 18070700 -0.006539768 -0.006539768 6.7501097e-07 2.890103e-06 1.3726557e-06 -2.2377258e-06 -0.006539768 0 18070800 -0.0065397699 -0.0065397699 6.6082188e-07 2.8306942e-06 1.3445631e-06 -2.1927917e-06 -0.0065397699 0 18070900 -0.0065397719 -0.0065397719 6.4700439e-07 2.7730415e-06 1.3172909e-06 -2.1493193e-06 -0.0065397719 0 18071000 -0.0065397738 -0.0065397738 6.3354933e-07 2.7170852e-06 1.2908118e-06 -2.107249e-06 -0.0065397738 0 18071100 -0.0065397756 -0.0065397756 6.2044765e-07 2.6627676e-06 1.2650994e-06 -2.0665241e-06 -0.0065397756 0 18071200 -0.0065397775 -0.0065397775 6.076904e-07 2.6100335e-06 1.2401284e-06 -2.0270907e-06 -0.0065397775 0 18071300 -0.0065397793 -0.0065397793 5.9526879e-07 2.5588294e-06 1.2158742e-06 -1.9888972e-06 -0.0065397793 0 18071400 -0.0065397811 -0.0065397811 5.8317415e-07 2.5091039e-06 1.1923132e-06 -1.9518946e-06 -0.0065397811 0 18071500 -0.0065397828 -0.0065397828 5.7139797e-07 2.4608074e-06 1.1694227e-06 -1.9160362e-06 -0.0065397828 0 18071600 -0.0065397846 -0.0065397846 5.5993187e-07 2.4138923e-06 1.1471807e-06 -1.8812773e-06 -0.0065397846 0 18071700 -0.0065397863 -0.0065397863 5.4876765e-07 2.3683125e-06 1.1255658e-06 -1.8475754e-06 -0.0065397863 0 18071800 -0.006539788 -0.006539788 5.3789725e-07 2.3240238e-06 1.1045577e-06 -1.8148897e-06 -0.006539788 0 18071900 -0.0065397896 -0.0065397896 5.2731279e-07 2.2809833e-06 1.0841366e-06 -1.7831815e-06 -0.0065397896 0 18072000 -0.0065397913 -0.0065397913 5.1700657e-07 2.2391499e-06 1.0642835e-06 -1.7524137e-06 -0.0065397913 0 18072100 -0.0065397929 -0.0065397929 5.0697099e-07 2.1984839e-06 1.0449799e-06 -1.7225508e-06 -0.0065397929 0 18072200 -0.0065397945 -0.0065397945 4.971987e-07 2.1589471e-06 1.0262081e-06 -1.693559e-06 -0.0065397945 0 18072300 -0.0065397961 -0.0065397961 4.8768246e-07 2.1205024e-06 1.007951e-06 -1.665406e-06 -0.0065397961 0 18072400 -0.0065397977 -0.0065397977 4.7841522e-07 2.0831144e-06 9.9019201e-07 -1.6380608e-06 -0.0065397977 0 18072500 -0.0065397993 -0.0065397993 4.693901e-07 2.0467488e-06 9.7291522e-07 -1.6114937e-06 -0.0065397993 0 18072600 -0.0065398008 -0.0065398008 4.6060039e-07 2.0113723e-06 9.5610522e-07 -1.5856764e-06 -0.0065398008 0 18072700 -0.0065398024 -0.0065398024 4.5203951e-07 1.9769532e-06 9.3974712e-07 -1.5605818e-06 -0.0065398024 0 18072800 -0.0065398039 -0.0065398039 4.4370109e-07 1.9434606e-06 9.2382658e-07 -1.5361839e-06 -0.0065398039 0 18072900 -0.0065398054 -0.0065398054 4.3557889e-07 1.9108648e-06 9.0832974e-07 -1.5124578e-06 -0.0065398054 0 18073000 -0.0065398068 -0.0065398068 4.2766684e-07 1.8791371e-06 8.932432e-07 -1.4893798e-06 -0.0065398068 0 18073100 -0.0065398083 -0.0065398083 4.1995904e-07 1.8482499e-06 8.7855406e-07 -1.4669268e-06 -0.0065398083 0 18073200 -0.0065398098 -0.0065398098 4.1244972e-07 1.8181765e-06 8.6424981e-07 -1.4450772e-06 -0.0065398098 0 18073300 -0.0065398112 -0.0065398112 4.0513329e-07 1.7888912e-06 8.5031844e-07 -1.4238097e-06 -0.0065398112 0 18073400 -0.0065398126 -0.0065398126 3.980043e-07 1.760369e-06 8.3674829e-07 -1.4031044e-06 -0.0065398126 0 18073500 -0.006539814 -0.006539814 3.9105742e-07 1.7325861e-06 8.235281e-07 -1.3829419e-06 -0.006539814 0 18073600 -0.0065398154 -0.0065398154 3.8428751e-07 1.7055192e-06 8.1064705e-07 -1.3633037e-06 -0.0065398154 0 18073700 -0.0065398168 -0.0065398168 3.7768953e-07 1.6791459e-06 7.9809462e-07 -1.3441719e-06 -0.0065398168 0 18073800 -0.0065398182 -0.0065398182 3.7125864e-07 1.6534448e-06 7.858607e-07 -1.3255296e-06 -0.0065398182 0 18073900 -0.0065398195 -0.0065398195 3.6499005e-07 1.6283949e-06 7.7393549e-07 -1.3073602e-06 -0.0065398195 0 18074000 -0.0065398209 -0.0065398209 3.5887918e-07 1.6039761e-06 7.6230952e-07 -1.2896481e-06 -0.0065398209 0 18074100 -0.0065398222 -0.0065398222 3.5292154e-07 1.580169e-06 7.5097368e-07 -1.272378e-06 -0.0065398222 0 18074200 -0.0065398235 -0.0065398235 3.4711278e-07 1.5569548e-06 7.399191e-07 -1.2555355e-06 -0.0065398235 0 18074300 -0.0065398248 -0.0065398248 3.4144866e-07 1.5343153e-06 7.2913728e-07 -1.2391066e-06 -0.0065398248 0 18074400 -0.0065398262 -0.0065398262 3.3592508e-07 1.5122331e-06 7.1861994e-07 -1.2230778e-06 -0.0065398262 0 18074500 -0.0065398274 -0.0065398274 3.3053805e-07 1.4906912e-06 7.0835914e-07 -1.2074362e-06 -0.0065398274 0 18074600 -0.0065398287 -0.0065398287 3.2528369e-07 1.4696733e-06 6.9834715e-07 -1.1921694e-06 -0.0065398287 0 18074700 -0.00653983 -0.00653983 3.2015824e-07 1.4491635e-06 6.8857654e-07 -1.1772654e-06 -0.00653983 0 18074800 -0.0065398313 -0.0065398313 3.1515806e-07 1.4291467e-06 6.7904008e-07 -1.1627126e-06 -0.0065398313 0 18074900 -0.0065398325 -0.0065398325 3.1027957e-07 1.4096079e-06 6.6973082e-07 -1.1485e-06 -0.0065398325 0 18075000 -0.0065398337 -0.0065398337 3.0551936e-07 1.3905331e-06 6.6064203e-07 -1.134617e-06 -0.0065398337 0 18075100 -0.006539835 -0.006539835 3.0087406e-07 1.3719083e-06 6.5176719e-07 -1.1210533e-06 -0.006539835 0 18075200 -0.0065398362 -0.0065398362 2.9634045e-07 1.3537202e-06 6.4310001e-07 -1.1077989e-06 -0.0065398362 0 18075300 -0.0065398374 -0.0065398374 2.9191538e-07 1.3359561e-06 6.3463441e-07 -1.0948444e-06 -0.0065398374 0 18075400 -0.0065398386 -0.0065398386 2.8759576e-07 1.3186033e-06 6.2636448e-07 -1.0821805e-06 -0.0065398386 0 18075500 -0.0065398398 -0.0065398398 2.8337867e-07 1.3016499e-06 6.1828453e-07 -1.0697984e-06 -0.0065398398 0 18075600 -0.006539841 -0.006539841 2.7926121e-07 1.2850842e-06 6.1038906e-07 -1.0576896e-06 -0.006539841 0 18075700 -0.0065398422 -0.0065398422 2.7524059e-07 1.2688949e-06 6.0267272e-07 -1.0458459e-06 -0.0065398422 0 18075800 -0.0065398433 -0.0065398433 2.7131411e-07 1.2530712e-06 5.9513038e-07 -1.0342593e-06 -0.0065398433 0 18075900 -0.0065398445 -0.0065398445 2.6747913e-07 1.2376025e-06 5.8775701e-07 -1.0229221e-06 -0.0065398445 0 18076000 -0.0065398456 -0.0065398456 2.637331e-07 1.2224786e-06 5.8054781e-07 -1.0118271e-06 -0.0065398456 0 18076100 -0.0065398468 -0.0065398468 2.6007353e-07 1.2076896e-06 5.7349808e-07 -1.0009671e-06 -0.0065398468 0 18076200 -0.0065398479 -0.0065398479 2.5649806e-07 1.193226e-06 5.6660333e-07 -9.9033516e-07 -0.0065398479 0 18076300 -0.006539849 -0.006539849 2.5300433e-07 1.1790786e-06 5.5985916e-07 -9.7992474e-07 -0.006539849 0 18076400 -0.0065398502 -0.0065398502 2.4959007e-07 1.1652383e-06 5.5326132e-07 -9.6972942e-07 -0.0065398502 0 18076500 -0.0065398513 -0.0065398513 2.4625311e-07 1.1516966e-06 5.4680572e-07 -9.5974302e-07 -0.0065398513 0 18076600 -0.0065398524 -0.0065398524 2.4299133e-07 1.1384451e-06 5.4048839e-07 -9.4995956e-07 -0.0065398524 0 18076700 -0.0065398535 -0.0065398535 2.3980264e-07 1.1254757e-06 5.3430548e-07 -9.403733e-07 -0.0065398535 0 18076800 -0.0065398546 -0.0065398546 2.3668503e-07 1.1127805e-06 5.2825326e-07 -9.3097867e-07 -0.0065398546 0 18076900 -0.0065398556 -0.0065398556 2.336366e-07 1.1003519e-06 5.2232813e-07 -9.2177028e-07 -0.0065398556 0 18077000 -0.0065398567 -0.0065398567 2.3065542e-07 1.0881826e-06 5.1652659e-07 -9.1274296e-07 -0.0065398567 0 18077100 -0.0065398578 -0.0065398578 2.2773969e-07 1.0762655e-06 5.1084527e-07 -9.0389167e-07 -0.0065398578 0 18077200 -0.0065398589 -0.0065398589 2.2488762e-07 1.0645935e-06 5.0528089e-07 -8.9521157e-07 -0.0065398589 0 18077300 -0.0065398599 -0.0065398599 2.220975e-07 1.0531602e-06 4.9983025e-07 -8.8669794e-07 -0.0065398599 0 18077400 -0.006539861 -0.006539861 2.1936765e-07 1.0419589e-06 4.944903e-07 -8.7834628e-07 -0.006539861 0 18077500 -0.006539862 -0.006539862 2.1669644e-07 1.0309835e-06 4.8925805e-07 -8.7015217e-07 -0.006539862 0 18077600 -0.006539863 -0.006539863 2.1408231e-07 1.0202277e-06 4.8413061e-07 -8.621114e-07 -0.006539863 0 18077637 -0.0065398634 -0.0065398634 2.1312926e-07 1.0163026e-06 4.8225947e-07 -8.5917433e-07 -0.0065398634 0 Loop time of 45.9737 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653967959428 -0.0065398633997 -0.00653986340999 Force two-norm initial, final = 2.35795e-05 3.20764e-06 Force max component initial, final = 2.24044e-05 6.68575e-07 Final line search alpha, max atom move = 1 6.68575e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.729 | 41.729 | 41.729 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2186 | 1.2186 | 1.2186 | 0.0 | 2.65 Output | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.01 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.28 Other | | 2.893 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18077637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18077637 -0.0065386309 -0.0065386309 0.0017966252 -0.00088645959 0.00074402689 0.0055323085 -0.0065386309 0 18077700 -0.0065386338 -0.0065386338 1.2605857e-06 -2.8394398e-05 7.5985893e-06 2.4577566e-05 -0.0065386338 0 18077800 -0.0065386361 -0.0065386361 9.47024e-07 3.9275558e-06 1.8272531e-06 -2.9137369e-06 -0.0065386361 0 18077900 -0.0065386384 -0.0065386384 9.2541071e-07 3.8885688e-06 1.7375785e-06 -2.8499152e-06 -0.0065386384 0 18078000 -0.0065386406 -0.0065386406 9.0434115e-07 3.7954631e-06 1.696105e-06 -2.7785447e-06 -0.0065386406 0 18078100 -0.0065386427 -0.0065386427 8.8379114e-07 3.7051796e-06 1.6560622e-06 -2.7098685e-06 -0.0065386427 0 18078200 -0.0065386449 -0.0065386449 8.6375235e-07 3.617758e-06 1.6172634e-06 -2.6437643e-06 -0.0065386449 0 18078300 -0.0065386469 -0.0065386469 8.442161e-07 3.5330973e-06 1.5796656e-06 -2.5801146e-06 -0.0065386469 0 18078400 -0.0065386489 -0.0065386489 8.2517339e-07 3.4511e-06 1.5432282e-06 -2.518808e-06 -0.0065386489 0 18078500 -0.0065386509 -0.0065386509 8.06615e-07 3.3716723e-06 1.5079117e-06 -2.459739e-06 -0.0065386509 0 18078600 -0.0065386529 -0.0065386529 7.8853152e-07 3.294724e-06 1.473678e-06 -2.4028075e-06 -0.0065386529 0 18078700 -0.0065386548 -0.0065386548 7.7091338e-07 3.2201683e-06 1.4404906e-06 -2.3479188e-06 -0.0065386548 0 18078800 -0.0065386566 -0.0065386566 7.5375091e-07 3.1479216e-06 1.408314e-06 -2.2949828e-06 -0.0065386566 0 18078900 -0.0065386585 -0.0065386585 7.3703438e-07 3.0779034e-06 1.3771142e-06 -2.2439144e-06 -0.0065386585 0 18079000 -0.0065386603 -0.0065386603 7.2075401e-07 3.0100364e-06 1.3468581e-06 -2.1946325e-06 -0.0065386603 0 18079100 -0.006538662 -0.006538662 7.0490002e-07 2.944246e-06 1.3175142e-06 -2.1470601e-06 -0.006538662 0 18079200 -0.0065386638 -0.0065386638 6.8946264e-07 2.8804605e-06 1.2890516e-06 -2.1011242e-06 -0.0065386638 0 18079300 -0.0065386655 -0.0065386655 6.7443215e-07 2.8186109e-06 1.261441e-06 -2.0567555e-06 -0.0065386655 0 18079400 -0.0065386671 -0.0065386671 6.5979885e-07 2.7586305e-06 1.2346538e-06 -2.0138878e-06 -0.0065386671 0 18079500 -0.0065386688 -0.0065386688 6.4555317e-07 2.7004554e-06 1.2086625e-06 -1.9724584e-06 -0.0065386688 0 18079600 -0.0065386704 -0.0065386704 6.3168559e-07 2.6440239e-06 1.1834406e-06 -1.9324077e-06 -0.0065386704 0 18079700 -0.006538672 -0.006538672 6.1818671e-07 2.5892765e-06 1.1589624e-06 -1.8936788e-06 -0.006538672 0 18079800 -0.0065386736 -0.0065386736 6.0504726e-07 2.5361561e-06 1.1352033e-06 -1.8562176e-06 -0.0065386736 0 18079900 -0.0065386752 -0.0065386752 5.9225807e-07 2.4846074e-06 1.1121395e-06 -1.8199727e-06 -0.0065386752 0 18080000 -0.0065386767 -0.0065386767 5.7981013e-07 2.4345774e-06 1.0897479e-06 -1.7848949e-06 -0.0065386767 0 18080100 -0.0065386782 -0.0065386782 5.6769457e-07 2.3860149e-06 1.0680064e-06 -1.7509375e-06 -0.0065386782 0 18080200 -0.0065386797 -0.0065386797 5.5590267e-07 2.3388705e-06 1.0468935e-06 -1.718056e-06 -0.0065386797 0 18080300 -0.0065386812 -0.0065386812 5.4442586e-07 2.2930967e-06 1.0263886e-06 -1.6862078e-06 -0.0065386812 0 18080400 -0.0065386826 -0.0065386826 5.3325576e-07 2.2486478e-06 1.0064718e-06 -1.6553523e-06 -0.0065386826 0 18080500 -0.0065386841 -0.0065386841 5.2238411e-07 2.2054796e-06 9.8712375e-07 -1.625451e-06 -0.0065386841 0 18080600 -0.0065386855 -0.0065386855 5.1180285e-07 2.1635494e-06 9.6832595e-07 -1.5964668e-06 -0.0065386855 0 18080700 -0.0065386869 -0.0065386869 5.0150407e-07 2.1228163e-06 9.5006046e-07 -1.5683645e-06 -0.0065386869 0 18080800 -0.0065386883 -0.0065386883 4.9148006e-07 2.0832407e-06 9.3230998e-07 -1.5411104e-06 -0.0065386883 0 18080900 -0.0065386897 -0.0065386897 4.8172326e-07 2.0447844e-06 9.150578e-07 -1.5146724e-06 -0.0065386897 0 18081000 -0.006538691 -0.006538691 4.7222628e-07 2.0074108e-06 8.9828779e-07 -1.4890197e-06 -0.006538691 0 18081100 -0.0065386924 -0.0065386924 4.6298191e-07 1.9710842e-06 8.8198441e-07 -1.4641229e-06 -0.0065386924 0 18081200 -0.0065386937 -0.0065386937 4.5398312e-07 1.9357705e-06 8.6613262e-07 -1.4399538e-06 -0.0065386937 0 18081300 -0.006538695 -0.006538695 4.4522303e-07 1.9014368e-06 8.5071792e-07 -1.4164856e-06 -0.006538695 0 18081400 -0.0065386963 -0.0065386963 4.3669494e-07 1.868051e-06 8.3572629e-07 -1.3936925e-06 -0.0065386963 0 18081500 -0.0065386976 -0.0065386976 4.2839233e-07 1.8355827e-06 8.2114422e-07 -1.3715499e-06 -0.0065386976 0 18081600 -0.0065386989 -0.0065386989 4.2030882e-07 1.8040021e-06 8.0695864e-07 -1.3500343e-06 -0.0065386989 0 18081700 -0.0065387002 -0.0065387002 4.1243822e-07 1.7732806e-06 7.9315696e-07 -1.3291229e-06 -0.0065387002 0 18081800 -0.0065387014 -0.0065387014 4.0477449e-07 1.7433908e-06 7.7972699e-07 -1.3087943e-06 -0.0065387014 0 18081900 -0.0065387027 -0.0065387027 3.9731174e-07 1.7143059e-06 7.6665697e-07 -1.2890276e-06 -0.0065387027 0 18082000 -0.0065387039 -0.0065387039 3.9004426e-07 1.6860002e-06 7.5393554e-07 -1.269803e-06 -0.0065387039 0 18082100 -0.0065387051 -0.0065387051 3.8296646e-07 1.658449e-06 7.4155173e-07 -1.2511014e-06 -0.0065387051 0 18082200 -0.0065387063 -0.0065387063 3.7607295e-07 1.6316284e-06 7.2949495e-07 -1.2329045e-06 -0.0065387063 0 18082300 -0.0065387075 -0.0065387075 3.6935844e-07 1.6055153e-06 7.1775496e-07 -1.2151949e-06 -0.0065387075 0 18082400 -0.0065387087 -0.0065387087 3.628178e-07 1.5800873e-06 7.0632187e-07 -1.1979557e-06 -0.0065387087 0 18082500 -0.0065387099 -0.0065387099 3.5644606e-07 1.5553228e-06 6.9518613e-07 -1.1811708e-06 -0.0065387099 0 18082600 -0.0065387111 -0.0065387111 3.5023838e-07 1.5312013e-06 6.8433852e-07 -1.1648247e-06 -0.0065387111 0 18082700 -0.0065387122 -0.0065387122 3.4419004e-07 1.5077025e-06 6.737701e-07 -1.1489024e-06 -0.0065387122 0 18082800 -0.0065387134 -0.0065387134 3.3829648e-07 1.484807e-06 6.6347226e-07 -1.1333898e-06 -0.0065387134 0 18082900 -0.0065387145 -0.0065387145 3.3255324e-07 1.4624962e-06 6.5343668e-07 -1.1182731e-06 -0.0065387145 0 18083000 -0.0065387156 -0.0065387156 3.2695604e-07 1.4407519e-06 6.4365532e-07 -1.1035391e-06 -0.0065387156 0 18083100 -0.0065387168 -0.0065387168 3.2150065e-07 1.4195567e-06 6.3412039e-07 -1.0891751e-06 -0.0065387168 0 18083200 -0.0065387179 -0.0065387179 3.1618302e-07 1.3988937e-06 6.2482435e-07 -1.075169e-06 -0.0065387179 0 18083300 -0.006538719 -0.006538719 3.1099919e-07 1.3787466e-06 6.1575999e-07 -1.0615091e-06 -0.006538719 0 18083400 -0.0065387201 -0.0065387201 3.0594532e-07 1.3590997e-06 6.0692025e-07 -1.048184e-06 -0.0065387201 0 18083500 -0.0065387212 -0.0065387212 3.0101771e-07 1.3399377e-06 5.9829835e-07 -1.0351829e-06 -0.0065387212 0 18083600 -0.0065387223 -0.0065387223 2.9621271e-07 1.3212459e-06 5.8988773e-07 -1.0224955e-06 -0.0065387223 0 18083700 -0.0065387233 -0.0065387233 2.9152682e-07 1.3030101e-06 5.8168203e-07 -1.0101116e-06 -0.0065387233 0 18083800 -0.0065387244 -0.0065387244 2.8695665e-07 1.2852165e-06 5.7367513e-07 -9.980217e-07 -0.0065387244 0 18083900 -0.0065387255 -0.0065387255 2.8249888e-07 1.267852e-06 5.6586108e-07 -9.8621639e-07 -0.0065387255 0 18084000 -0.0065387265 -0.0065387265 2.7815031e-07 1.2509035e-06 5.5823417e-07 -9.7468676e-07 -0.0065387265 0 18084100 -0.0065387276 -0.0065387276 2.7390782e-07 1.2343588e-06 5.5078881e-07 -9.6342418e-07 -0.0065387276 0 18084200 -0.0065387286 -0.0065387286 2.6976839e-07 1.2182058e-06 5.4351968e-07 -9.5242036e-07 -0.0065387286 0 18084300 -0.0065387296 -0.0065387296 2.657291e-07 1.202433e-06 5.3642157e-07 -9.4166726e-07 -0.0065387296 0 18084400 -0.0065387307 -0.0065387307 2.6178708e-07 1.187029e-06 5.2948944e-07 -9.3115723e-07 -0.0065387307 0 18084500 -0.0065387317 -0.0065387317 2.5793961e-07 1.1719832e-06 5.2271845e-07 -9.2088277e-07 -0.0065387317 0 18084600 -0.0065387327 -0.0065387327 2.54184e-07 1.1572848e-06 5.161039e-07 -9.1083675e-07 -0.0065387327 0 18084700 -0.0065387337 -0.0065387337 2.5051764e-07 1.1429239e-06 5.0964125e-07 -9.0101226e-07 -0.0065387337 0 18084800 -0.0065387347 -0.0065387347 2.4693802e-07 1.1288906e-06 5.0332609e-07 -8.9140262e-07 -0.0065387347 0 18084900 -0.0065387357 -0.0065387357 2.434427e-07 1.1151754e-06 4.9715417e-07 -8.8200145e-07 -0.0065387357 0 18085000 -0.0065387367 -0.0065387367 2.4002932e-07 1.1017691e-06 4.9112137e-07 -8.7280249e-07 -0.0065387367 0 18085100 -0.0065387377 -0.0065387377 2.3669557e-07 1.0886628e-06 4.8522369e-07 -8.637998e-07 -0.0065387377 0 18085200 -0.0065387386 -0.0065387386 2.3343922e-07 1.075848e-06 4.794573e-07 -8.5498758e-07 -0.0065387386 0 18085300 -0.0065387396 -0.0065387396 2.3025811e-07 1.0633162e-06 4.7381843e-07 -8.4636029e-07 -0.0065387396 0 18085400 -0.0065387406 -0.0065387406 2.2715015e-07 1.0510595e-06 4.6830349e-07 -8.3791251e-07 -0.0065387406 0 18085500 -0.0065387415 -0.0065387415 2.241133e-07 1.03907e-06 4.6290898e-07 -8.2963908e-07 -0.0065387415 0 18085600 -0.0065387425 -0.0065387425 2.2114557e-07 1.0273402e-06 4.5763148e-07 -8.2153498e-07 -0.0065387425 0 18085700 -0.0065387434 -0.0065387434 2.1824508e-07 1.0158628e-06 4.5246776e-07 -8.1359535e-07 -0.0065387434 0 18085800 -0.0065387444 -0.0065387444 2.1540995e-07 1.0046308e-06 4.474146e-07 -8.0581552e-07 -0.0065387444 0 18085900 -0.0065387453 -0.0065387453 2.1263838e-07 9.9363716e-07 4.4246894e-07 -7.9819097e-07 -0.0065387453 0 18086000 -0.0065387462 -0.0065387462 2.0992863e-07 9.828754e-07 4.376278e-07 -7.9071732e-07 -0.0065387462 0 18086100 -0.0065387472 -0.0065387472 2.07279e-07 9.7233907e-07 4.328883e-07 -7.8339036e-07 -0.0065387472 0 18086200 -0.0065387481 -0.0065387481 2.0468785e-07 9.6202194e-07 4.2824763e-07 -7.7620601e-07 -0.0065387481 0 18086300 -0.006538749 -0.006538749 2.0215359e-07 9.5191799e-07 4.2370309e-07 -7.6916031e-07 -0.006538749 0 18086400 -0.0065387499 -0.0065387499 1.9967466e-07 9.4202138e-07 4.1925205e-07 -7.6224946e-07 -0.0065387499 0 18086500 -0.0065387508 -0.0065387508 1.9724957e-07 9.3232648e-07 4.1489199e-07 -7.5546978e-07 -0.0065387508 0 18086600 -0.0065387517 -0.0065387517 1.9487685e-07 9.228278e-07 4.1062042e-07 -7.4881766e-07 -0.0065387517 0 18086700 -0.0065387526 -0.0065387526 1.925551e-07 9.1352003e-07 4.0643497e-07 -7.4228969e-07 -0.0065387526 0 18086800 -0.0065387535 -0.0065387535 1.9028295e-07 9.0439804e-07 4.0233332e-07 -7.3588252e-07 -0.0065387535 0 18086900 -0.0065387544 -0.0065387544 1.8805907e-07 8.9545687e-07 3.9831324e-07 -7.295929e-07 -0.0065387544 0 18087000 -0.0065387553 -0.0065387553 1.8588216e-07 8.8669166e-07 3.9437254e-07 -7.2341772e-07 -0.0065387553 0 18087100 -0.0065387561 -0.0065387561 1.8375097e-07 8.7809776e-07 3.9050912e-07 -7.1735396e-07 -0.0065387561 0 18087200 -0.006538757 -0.006538757 1.816643e-07 8.6967062e-07 3.8672096e-07 -7.1139866e-07 -0.006538757 0 18087300 -0.0065387579 -0.0065387579 1.7962096e-07 8.6140585e-07 3.8300604e-07 -7.0554902e-07 -0.0065387579 0 18087400 -0.0065387587 -0.0065387587 1.7761981e-07 8.532992e-07 3.7936248e-07 -6.9980227e-07 -0.0065387587 0 18087500 -0.0065387596 -0.0065387596 1.7565972e-07 8.4534652e-07 3.7578839e-07 -6.9415576e-07 -0.0065387596 0 18087600 -0.0065387604 -0.0065387604 1.7373964e-07 8.3754383e-07 3.7228199e-07 -6.886069e-07 -0.0065387604 0 18087637 -0.0065387608 -0.0065387608 1.7303914e-07 8.3469406e-07 3.7100142e-07 -6.8657806e-07 -0.0065387608 0 Loop time of 43.6147 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653863094956 -0.00653876074381 -0.0065387607523 Force two-norm initial, final = 1.57508e-05 2.91332e-06 Force max component initial, final = 1.46441e-05 5.68166e-07 Final line search alpha, max atom move = 1 5.68166e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.285 | 39.285 | 39.285 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92905 | 0.92905 | 0.92905 | 0.0 | 2.13 Output | 0.023957 | 0.023957 | 0.023957 | 0.0 | 0.05 Modify | 0.10058 | 0.10058 | 0.10058 | 0.0 | 0.23 Other | | 3.276 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18087637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18087637 -0.0065383867 -0.0065383867 0.00054878835 -0.00036776285 0.00014963505 0.0018644929 -0.0065383867 0 18087700 -0.0065383876 -0.0065383876 5.7391695e-07 -8.8177427e-06 2.1768024e-06 8.3626912e-06 -0.0065383876 0 18087800 -0.0065383887 -0.0065383887 4.72305e-07 1.9061509e-06 8.5958064e-07 -1.3488165e-06 -0.0065383887 0 18087900 -0.0065383898 -0.0065383898 4.6217674e-07 1.8858503e-06 8.2795872e-07 -1.3272788e-06 -0.0065383898 0 18088000 -0.0065383908 -0.0065383908 4.5233306e-07 1.8484022e-06 8.1142678e-07 -1.3028298e-06 -0.0065383908 0 18088100 -0.0065383919 -0.0065383919 4.4276169e-07 1.8120169e-06 7.9542341e-07 -1.2791553e-06 -0.0065383919 0 18088200 -0.006538393 -0.006538393 4.3345508e-07 1.7767033e-06 7.798876e-07 -1.2562257e-06 -0.006538393 0 18088300 -0.006538394 -0.006538394 4.2440579e-07 1.7424256e-06 7.6480382e-07 -1.2340121e-06 -0.006538394 0 18088400 -0.006538395 -0.006538395 4.1560658e-07 1.7091493e-06 7.5015726e-07 -1.2124869e-06 -0.006538395 0 18088500 -0.0065383961 -0.0065383961 4.0705038e-07 1.6768411e-06 7.3593359e-07 -1.1916236e-06 -0.0065383961 0 18088600 -0.0065383971 -0.0065383971 3.9873028e-07 1.6454688e-06 7.2211901e-07 -1.171397e-06 -0.0065383971 0 18088700 -0.0065383981 -0.0065383981 3.9063952e-07 1.6150014e-06 7.0870013e-07 -1.151783e-06 -0.0065383981 0 18088800 -0.0065383991 -0.0065383991 3.8277154e-07 1.5854091e-06 6.9566409e-07 -1.1327586e-06 -0.0065383991 0 18088900 -0.0065384001 -0.0065384001 3.7511994e-07 1.5566629e-06 6.8299845e-07 -1.1143016e-06 -0.0065384001 0 18089000 -0.0065384011 -0.0065384011 3.6767845e-07 1.5287351e-06 6.7069117e-07 -1.0963909e-06 -0.0065384011 0 18089100 -0.006538402 -0.006538402 3.6044101e-07 1.5015988e-06 6.5873067e-07 -1.0790064e-06 -0.006538402 0 18089200 -0.006538403 -0.006538403 3.534017e-07 1.475228e-06 6.4710573e-07 -1.0621287e-06 -0.006538403 0 18089300 -0.0065384039 -0.0065384039 3.4655473e-07 1.4495979e-06 6.3580552e-07 -1.0457393e-06 -0.0065384039 0 18089400 -0.0065384049 -0.0065384049 3.3989452e-07 1.4246843e-06 6.2481961e-07 -1.0298204e-06 -0.0065384049 0 18089500 -0.0065384058 -0.0065384058 3.3341561e-07 1.4004639e-06 6.1413791e-07 -1.014355e-06 -0.0065384058 0 18089600 -0.0065384068 -0.0065384068 3.2711268e-07 1.3769143e-06 6.0375065e-07 -9.9932695e-07 -0.0065384068 0 18089700 -0.0065384077 -0.0065384077 3.2098056e-07 1.3540138e-06 5.9364844e-07 -9.8472053e-07 -0.0065384077 0 18089800 -0.0065384086 -0.0065384086 3.1501427e-07 1.3317414e-06 5.8382218e-07 -9.7052078e-07 -0.0065384086 0 18089900 -0.0065384095 -0.0065384095 3.0920891e-07 1.310077e-06 5.7426307e-07 -9.5671336e-07 -0.0065384095 0 18090000 -0.0065384104 -0.0065384104 3.0355974e-07 1.2890011e-06 5.6496264e-07 -9.4328449e-07 -0.0065384104 0 18090100 -0.0065384113 -0.0065384113 2.9806217e-07 1.2684948e-06 5.559127e-07 -9.3022096e-07 -0.0065384113 0 18090200 -0.0065384122 -0.0065384122 2.9271174e-07 1.24854e-06 5.4710532e-07 -9.1751007e-07 -0.0065384122 0 18090300 -0.0065384131 -0.0065384131 2.8750409e-07 1.2291191e-06 5.3853286e-07 -9.0513967e-07 -0.0065384131 0 18090400 -0.006538414 -0.006538414 2.8243502e-07 1.2102152e-06 5.3018793e-07 -8.9309806e-07 -0.006538414 0 18090500 -0.0065384149 -0.0065384149 2.7750044e-07 1.1918119e-06 5.2206338e-07 -8.81374e-07 -0.0065384149 0 18090600 -0.0065384157 -0.0065384157 2.7269636e-07 1.1738935e-06 5.1415232e-07 -8.6995672e-07 -0.0065384157 0 18090700 -0.0065384166 -0.0065384166 2.6801894e-07 1.1564446e-06 5.0644807e-07 -8.5883585e-07 -0.0065384166 0 18090800 -0.0065384175 -0.0065384175 2.6346445e-07 1.1394506e-06 4.9894421e-07 -8.4800144e-07 -0.0065384175 0 18090900 -0.0065384183 -0.0065384183 2.5902924e-07 1.1228971e-06 4.9163449e-07 -8.3744389e-07 -0.0065384183 0 18091000 -0.0065384192 -0.0065384192 2.5470979e-07 1.1067705e-06 4.8451291e-07 -8.2715402e-07 -0.0065384192 0 18091100 -0.00653842 -0.00653842 2.505027e-07 1.0910575e-06 4.7757365e-07 -8.1712299e-07 -0.00653842 0 18091200 -0.0065384208 -0.0065384208 2.4640465e-07 1.0757451e-06 4.7081108e-07 -8.0734225e-07 -0.0065384208 0 18091300 -0.0065384217 -0.0065384217 2.4241243e-07 1.0608211e-06 4.6421978e-07 -7.9780362e-07 -0.0065384217 0 18091400 -0.0065384225 -0.0065384225 2.3852291e-07 1.0462735e-06 4.577945e-07 -7.8849923e-07 -0.0065384225 0 18091500 -0.0065384233 -0.0065384233 2.3473308e-07 1.0320906e-06 4.5153016e-07 -7.7942149e-07 -0.0065384233 0 18091600 -0.0065384242 -0.0065384242 2.3104e-07 1.0182612e-06 4.4542185e-07 -7.705631e-07 -0.0065384242 0 18091700 -0.006538425 -0.006538425 2.2744083e-07 1.0047747e-06 4.3946483e-07 -7.6191702e-07 -0.006538425 0 18091800 -0.0065384258 -0.0065384258 2.2393282e-07 9.9162044e-07 4.3365451e-07 -7.534765e-07 -0.0065384258 0 18091900 -0.0065384266 -0.0065384266 2.205133e-07 9.7878841e-07 4.2798646e-07 -7.4523499e-07 -0.0065384266 0 18092000 -0.0065384274 -0.0065384274 2.1717965e-07 9.6626882e-07 4.2245638e-07 -7.3718624e-07 -0.0065384274 0 18092100 -0.0065384282 -0.0065384282 2.1392939e-07 9.5405223e-07 4.1706012e-07 -7.2932417e-07 -0.0065384282 0 18092200 -0.006538429 -0.006538429 2.1076008e-07 9.4212952e-07 4.1179369e-07 -7.2164297e-07 -0.006538429 0 18092300 -0.0065384298 -0.0065384298 2.0766935e-07 9.3049187e-07 4.0665319e-07 -7.1413702e-07 -0.0065384298 0 18092400 -0.0065384305 -0.0065384305 2.0465492e-07 9.1913075e-07 4.016349e-07 -7.068009e-07 -0.0065384305 0 18092500 -0.0065384313 -0.0065384313 2.0171456e-07 9.080379e-07 3.9673515e-07 -6.9962937e-07 -0.0065384313 0 18092600 -0.0065384321 -0.0065384321 1.9884614e-07 8.9720536e-07 3.9195046e-07 -6.926174e-07 -0.0065384321 0 18092700 -0.0065384329 -0.0065384329 1.9604755e-07 8.866254e-07 3.8727741e-07 -6.8576016e-07 -0.0065384329 0 18092800 -0.0065384336 -0.0065384336 1.933168e-07 8.7629057e-07 3.8271274e-07 -6.7905293e-07 -0.0065384336 0 18092900 -0.0065384344 -0.0065384344 1.906519e-07 8.6619364e-07 3.7825326e-07 -6.7249119e-07 -0.0065384344 0 18093000 -0.0065384352 -0.0065384352 1.8805097e-07 8.5632764e-07 3.7389589e-07 -6.6607061e-07 -0.0065384352 0 18093100 -0.0065384359 -0.0065384359 1.8551218e-07 8.4668581e-07 3.6963768e-07 -6.5978695e-07 -0.0065384359 0 18093200 -0.0065384367 -0.0065384367 1.8303373e-07 8.3726162e-07 3.6547572e-07 -6.5363615e-07 -0.0065384367 0 18093300 -0.0065384374 -0.0065384374 1.8061389e-07 8.2804874e-07 3.6140723e-07 -6.476143e-07 -0.0065384374 0 18093400 -0.0065384382 -0.0065384382 1.7825099e-07 8.1904106e-07 3.5742953e-07 -6.4171761e-07 -0.0065384382 0 18093500 -0.0065384389 -0.0065384389 1.7594342e-07 8.1023268e-07 3.5354e-07 -6.3594241e-07 -0.0065384389 0 18093600 -0.0065384396 -0.0065384396 1.7368958e-07 8.0161785e-07 3.497361e-07 -6.3028519e-07 -0.0065384396 0 18093700 -0.0065384404 -0.0065384404 1.7148797e-07 7.9319102e-07 3.4601541e-07 -6.2474252e-07 -0.0065384404 0 18093800 -0.0065384411 -0.0065384411 1.6933709e-07 7.8494684e-07 3.4237555e-07 -6.1931112e-07 -0.0065384411 0 18093900 -0.0065384418 -0.0065384418 1.6723551e-07 7.7688011e-07 3.3881422e-07 -6.1398779e-07 -0.0065384418 0 18094000 -0.0065384426 -0.0065384426 1.6518185e-07 7.6898581e-07 3.3532922e-07 -6.0876947e-07 -0.0065384426 0 18094100 -0.0065384433 -0.0065384433 1.6317477e-07 7.6125907e-07 3.319184e-07 -6.0365316e-07 -0.0065384433 0 18094200 -0.006538444 -0.006538444 1.6121294e-07 7.5369518e-07 3.2857966e-07 -5.9863601e-07 -0.006538444 0 18094300 -0.0065384447 -0.0065384447 1.5929511e-07 7.4628957e-07 3.25311e-07 -5.9371524e-07 -0.0065384447 0 18094400 -0.0065384454 -0.0065384454 1.5742006e-07 7.3903785e-07 3.2211048e-07 -5.8888816e-07 -0.0065384454 0 18094500 -0.0065384461 -0.0065384461 1.5558657e-07 7.3193568e-07 3.1897619e-07 -5.8415216e-07 -0.0065384461 0 18094600 -0.0065384468 -0.0065384468 1.5379352e-07 7.24979e-07 3.1590631e-07 -5.7950475e-07 -0.0065384468 0 18094700 -0.0065384475 -0.0065384475 1.5203977e-07 7.1816374e-07 3.1289905e-07 -5.7494347e-07 -0.0065384475 0 18094800 -0.0065384482 -0.0065384482 1.5032426e-07 7.1148604e-07 3.0995273e-07 -5.70466e-07 -0.0065384482 0 18094900 -0.0065384489 -0.0065384489 1.4864591e-07 7.0494211e-07 3.0706565e-07 -5.6607004e-07 -0.0065384489 0 18095000 -0.0065384496 -0.0065384496 1.4700371e-07 6.9852833e-07 3.0423621e-07 -5.6175341e-07 -0.0065384496 0 18095100 -0.0065384503 -0.0065384503 1.4539668e-07 6.9224116e-07 3.0146285e-07 -5.5751397e-07 -0.0065384503 0 18095200 -0.006538451 -0.006538451 1.4382385e-07 6.8607716e-07 2.9874405e-07 -5.5334966e-07 -0.006538451 0 18095300 -0.0065384517 -0.0065384517 1.422843e-07 6.8003303e-07 2.9607836e-07 -5.492585e-07 -0.0065384517 0 18095400 -0.0065384524 -0.0065384524 1.4077712e-07 6.7410555e-07 2.9346435e-07 -5.4523853e-07 -0.0065384524 0 18095500 -0.006538453 -0.006538453 1.3930145e-07 6.6829162e-07 2.9090063e-07 -5.412879e-07 -0.006538453 0 18095600 -0.0065384537 -0.0065384537 1.3785643e-07 6.6258819e-07 2.8838588e-07 -5.3740479e-07 -0.0065384537 0 18095700 -0.0065384544 -0.0065384544 1.3644123e-07 6.5699236e-07 2.8591879e-07 -5.3358744e-07 -0.0065384544 0 18095800 -0.0065384551 -0.0065384551 1.3505508e-07 6.5150128e-07 2.8349812e-07 -5.2983416e-07 -0.0065384551 0 18095900 -0.0065384557 -0.0065384557 1.3369718e-07 6.4611221e-07 2.8112265e-07 -5.2614331e-07 -0.0065384557 0 18096000 -0.0065384564 -0.0065384564 1.3236679e-07 6.4082247e-07 2.7879119e-07 -5.2251329e-07 -0.0065384564 0 18096100 -0.006538457 -0.006538457 1.3106317e-07 6.3562948e-07 2.765026e-07 -5.1894256e-07 -0.006538457 0 18096200 -0.0065384577 -0.0065384577 1.2978563e-07 6.3053074e-07 2.7425577e-07 -5.1542961e-07 -0.0065384577 0 18096300 -0.0065384584 -0.0065384584 1.2853347e-07 6.255238e-07 2.7204963e-07 -5.1197301e-07 -0.0065384584 0 18096400 -0.006538459 -0.006538459 1.2730604e-07 6.2060633e-07 2.6988313e-07 -5.0857133e-07 -0.006538459 0 18096500 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-0.0065384654 1.1625847e-07 5.7588076e-07 2.5018988e-07 -4.7729523e-07 -0.0065384654 0 18097500 -0.006538466 -0.006538466 1.1526431e-07 5.7181039e-07 2.4839881e-07 -4.7441627e-07 -0.006538466 0 18097600 -0.0065384666 -0.0065384666 1.1428826e-07 5.6780612e-07 2.4663701e-07 -4.7157834e-07 -0.0065384666 0 18097637 -0.0065384669 -0.0065384669 1.1393163e-07 5.6634096e-07 2.4599244e-07 -4.7053851e-07 -0.0065384669 0 Loop time of 43.5994 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653838669576 -0.00653846685536 -0.00653846686155 Force two-norm initial, final = 6.0601e-06 2.48762e-06 Force max component initial, final = 4.93603e-06 4.76693e-07 Final line search alpha, max atom move = 1 4.76693e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.382 | 39.382 | 39.382 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8396 | 0.8396 | 0.8396 | 0.0 | 1.93 Output | 0.003391 | 0.003391 | 0.003391 | 0.0 | 0.01 Modify | 0.010862 | 0.010862 | 0.010862 | 0.0 | 0.02 Other | | 3.363 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18097637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18097637 -0.0065386857 -0.0065386857 -0.00031896484 0.00018577712 -8.8104959e-05 -0.0010545667 -0.0065386857 0 18097700 -0.0065386862 -0.0065386862 -1.1708749e-07 5.8287323e-06 -5.5623572e-07 -5.6237591e-06 -0.0065386862 0 18097800 -0.0065386868 -0.0065386868 -6.1409287e-08 -3.1357808e-09 -2.006715e-08 -1.6102493e-07 -0.0065386868 0 18097900 -0.0065386873 -0.0065386873 -5.7435763e-08 -1.0974918e-09 -7.0479846e-09 -1.6416181e-07 -0.0065386873 0 18098000 -0.0065386879 -0.0065386879 -5.3604706e-08 1.0268828e-08 -1.8599761e-09 -1.6922297e-07 -0.0065386879 0 18098100 -0.0065386885 -0.0065386885 -4.9908886e-08 2.1249358e-08 3.1183839e-09 -1.740944e-07 -0.0065386885 0 18098200 -0.0065386891 -0.0065386891 -4.6343454e-08 3.1833749e-08 7.917327e-09 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-2.6155258e-07 -0.006538733 0 18107400 -0.0065387334 -0.0065387334 4.5582865e-08 2.7741623e-07 1.2042425e-07 -2.6109188e-07 -0.0065387334 0 18107500 -0.0065387339 -0.0065387339 4.5646141e-08 2.7721426e-07 1.2034916e-07 -2.60625e-07 -0.0065387339 0 18107600 -0.0065387343 -0.0065387343 4.5704221e-08 2.7699752e-07 1.2026736e-07 -2.6015222e-07 -0.0065387343 0 18107637 -0.0065387344 -0.0065387344 4.5724427e-08 2.769137e-07 1.2023543e-07 -2.5997585e-07 -0.0065387344 0 Loop time of 43.5216 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653868574994 -0.0065387344258 -0.00653873442992 Force two-norm initial, final = 3.73756e-06 2.03001e-06 Force max component initial, final = 2.79199e-06 3.68687e-07 Final line search alpha, max atom move = 1 3.68687e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.243 | 39.243 | 39.243 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98641 | 0.98641 | 0.98641 | 0.0 | 2.27 Output | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.09 Modify | 0.06783 | 0.06783 | 0.06783 | 0.0 | 0.16 Other | | 3.185 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18107637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18107637 -0.0065397637 -0.0065397637 -0.0015119291 0.00043551882 -0.0004445934 -0.0045267127 -0.0065397637 0 18107700 -0.006539765 -0.006539765 -9.2601548e-07 1.9276276e-05 -1.339792e-07 -2.1920343e-05 -0.006539765 0 18107800 -0.0065397657 -0.0065397657 -6.7271418e-07 -1.8140199e-06 -9.0589574e-07 7.0177314e-07 -0.0065397657 0 18107900 -0.0065397664 -0.0065397664 -6.5228801e-07 -1.7913478e-06 -8.5636548e-07 6.9084925e-07 -0.0065397664 0 18108000 -0.0065397671 -0.0065397671 -6.3256319e-07 -1.7381363e-06 -8.3081461e-07 6.712613e-07 -0.0065397671 0 18108100 -0.0065397677 -0.0065397677 -6.1350135e-07 -1.6864344e-06 -8.0610926e-07 6.5203964e-07 -0.0065397677 0 18108200 -0.0065397684 -0.0065397684 -5.9507707e-07 -1.6362712e-06 -7.8214943e-07 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18117200 -0.0065397992 -0.0065397992 -4.5595472e-08 -6.0645838e-08 -3.2842243e-08 -4.3298335e-08 -0.0065397992 0 18117300 -0.0065397994 -0.0065397994 -4.4230818e-08 -5.6665199e-08 -3.0943614e-08 -4.5083642e-08 -0.0065397994 0 18117400 -0.0065397997 -0.0065397997 -4.2899026e-08 -5.2783608e-08 -2.9091903e-08 -4.6821568e-08 -0.0065397997 0 18117500 -0.0065397999 -0.0065397999 -4.1599181e-08 -4.899838e-08 -2.7285819e-08 -4.8513344e-08 -0.0065397999 0 18117600 -0.0065398001 -0.0065398001 -4.0330436e-08 -4.5306933e-08 -2.5524159e-08 -5.0160217e-08 -0.0065398001 0 18117637 -0.0065398002 -0.0065398002 -3.9868714e-08 -4.3964356e-08 -2.4883359e-08 -5.0758427e-08 -0.0065398002 0 Loop time of 43.691 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653976365378 -0.00653980023644 -0.00653980023889 Force two-norm initial, final = 1.24077e-05 1.56538e-06 Force max component initial, final = 1.19844e-05 2.96953e-07 Final line search alpha, max atom move = 1 2.96953e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.149 | 39.149 | 39.149 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92948 | 0.92948 | 0.92948 | 0.0 | 2.13 Output | 0.023789 | 0.023789 | 0.023789 | 0.0 | 0.05 Modify | 0.092227 | 0.092227 | 0.092227 | 0.0 | 0.21 Other | | 3.497 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18117637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18117637 -0.0065410266 -0.0065410266 -0.0017938476 0.0012780916 -0.00021902956 -0.0064406049 -0.0065410266 0 18117700 -0.0065410293 -0.0065410293 -1.5502793e-06 3.1501906e-05 -2.1907848e-06 -3.3961959e-05 -0.0065410293 0 18117800 -0.0065410307 -0.0065410307 -1.2246877e-06 -3.1090797e-06 -1.6744727e-06 1.1094892e-06 -0.0065410307 0 18117900 -0.0065410321 -0.0065410321 -1.1889903e-06 -3.0811441e-06 -1.589934e-06 1.1041073e-06 -0.0065410321 0 18118000 -0.0065410334 -0.0065410334 -1.1545484e-06 -3.0003285e-06 -1.5477027e-06 1.084386e-06 -0.0065410334 0 18118100 -0.0065410346 -0.0065410346 -1.1212961e-06 -2.9216733e-06 -1.5068262e-06 1.0646112e-06 -0.0065410346 0 18118200 -0.0065410358 -0.0065410358 -1.0891853e-06 -2.8452466e-06 -1.4671351e-06 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-1.3161494e-07 -3.3709137e-07 -1.7567521e-07 1.1792177e-07 -0.0065410709 0 18127300 -0.0065410711 -0.0065410711 -1.2910356e-07 -3.299851e-07 -1.7202551e-07 1.1469992e-07 -0.0065410711 0 18127400 -0.0065410713 -0.0065410713 -1.2664877e-07 -3.2303847e-07 -1.6845751e-07 1.1154966e-07 -0.0065410713 0 18127500 -0.0065410714 -0.0065410714 -1.2424906e-07 -3.1624733e-07 -1.6496907e-07 1.0846922e-07 -0.0065410714 0 18127600 -0.0065410716 -0.0065410716 -1.2190294e-07 -3.0960762e-07 -1.6155812e-07 1.0545693e-07 -0.0065410716 0 18127637 -0.0065410717 -0.0065410717 -1.2104819e-07 -3.0718855e-07 -1.6031532e-07 1.043593e-07 -0.0065410717 0 Loop time of 43.6123 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654102656827 -0.00654107166613 -0.00654107166778 Force two-norm initial, final = 1.78186e-05 1.28263e-06 Force max component initial, final = 1.70495e-05 2.35964e-07 Final line search alpha, max atom move = 1 2.35964e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.08 | 39.08 | 39.08 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1038 | 1.1038 | 1.1038 | 0.0 | 2.53 Output | 0.02368 | 0.02368 | 0.02368 | 0.0 | 0.05 Modify | 0.071846 | 0.071846 | 0.071846 | 0.0 | 0.16 Other | | 3.333 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18127637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18127637 -0.0065428125 -0.0065428125 -0.0025371148 0.0019408345 -0.0007106092 -0.0088415697 -0.0065428125 0 18127700 -0.0065428178 -0.0065428178 -2.2394214e-06 5.1024649e-05 -1.0885747e-05 -4.6857166e-05 -0.0065428178 0 18127800 -0.0065428204 -0.0065428204 -1.7949949e-06 -4.0635321e-06 -2.5125335e-06 1.1910809e-06 -0.0065428204 0 18127900 -0.006542823 -0.006542823 -1.7436145e-06 -4.0593961e-06 -2.3743868e-06 1.2029393e-06 -0.006542823 0 18128000 -0.0065428254 -0.0065428254 -1.6940679e-06 -3.9605892e-06 -2.3155435e-06 1.193929e-06 -0.0065428254 0 18128100 -0.0065428277 -0.0065428277 -1.646267e-06 -3.8642201e-06 -2.2585763e-06 1.1839954e-06 -0.0065428277 0 18128200 -0.0065428299 -0.0065428299 -1.6001384e-06 -3.7704592e-06 -2.2031962e-06 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-1.640188e-06 -9.5528842e-07 6.5937117e-07 -0.0065428705 0 18131900 -0.006542871 -0.006542871 -6.310435e-07 -1.6052053e-06 -9.3493147e-07 6.470063e-07 -0.006542871 0 18132000 -0.0065428716 -0.0065428716 -6.1711843e-07 -1.5711092e-06 -9.1509338e-07 6.3484732e-07 -0.0065428716 0 18132100 -0.0065428721 -0.0065428721 -6.0358007e-07 -1.5378751e-06 -8.9575958e-07 6.2289451e-07 -0.0065428721 0 18132200 -0.0065428726 -0.0065428726 -5.9041579e-07 -1.5054793e-06 -8.7691592e-07 6.1114786e-07 -0.0065428726 0 18132300 -0.0065428731 -0.0065428731 -5.7761346e-07 -1.4738986e-06 -8.5854871e-07 5.9960692e-07 -0.0065428731 0 18132400 -0.0065428736 -0.0065428736 -5.6516138e-07 -1.4431105e-06 -8.4064465e-07 5.8827104e-07 -0.0065428736 0 18132500 -0.006542874 -0.006542874 -5.530483e-07 -1.4130933e-06 -8.231908e-07 5.7713925e-07 -0.006542874 0 18132600 -0.0065428745 -0.0065428745 -5.4126337e-07 -1.3838258e-06 -8.0617464e-07 5.6621035e-07 -0.0065428745 0 18132700 -0.0065428749 -0.0065428749 -5.2979615e-07 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-2.2717884e-07 -5.8237522e-07 -3.4052312e-07 2.413618e-07 -0.0065428876 0 18137300 -0.0065428878 -0.0065428878 -2.2346345e-07 -5.7268409e-07 -3.3488962e-07 2.3718337e-07 -0.0065428878 0 18137400 -0.006542888 -0.006542888 -2.1982857e-07 -5.631997e-07 -3.2937601e-07 2.3309e-07 -0.006542888 0 18137500 -0.0065428882 -0.0065428882 -2.162721e-07 -5.5391683e-07 -3.2397923e-07 2.2907976e-07 -0.0065428882 0 18137600 -0.0065428883 -0.0065428883 -2.1279202e-07 -5.4483043e-07 -3.1869639e-07 2.2515076e-07 -0.0065428883 0 18137637 -0.0065428884 -0.0065428884 -2.1152334e-07 -5.4151726e-07 -3.1677003e-07 2.2371728e-07 -0.0065428884 0 Loop time of 43.4363 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654281250505 -0.00654288841023 -0.00654288841198 Force two-norm initial, final = 2.46137e-05 1.32353e-06 Force max component initial, final = 2.34019e-05 2.26997e-07 Final line search alpha, max atom move = 1 2.26997e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.364 | 39.364 | 39.364 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0848 | 1.0848 | 1.0848 | 0.0 | 2.50 Output | 0.0033133 | 0.0033133 | 0.0033133 | 0.0 | 0.01 Modify | 0.051571 | 0.051571 | 0.051571 | 0.0 | 0.12 Other | | 2.933 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18137637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18137637 -0.0065451941 -0.0065451941 -0.0033445435 0.0019333952 -0.00094744335 -0.011019582 -0.0065451941 0 18137700 -0.0065452022 -0.0065452022 -2.8957055e-06 5.8987285e-05 -9.3793959e-06 -5.8295005e-05 -0.0065452022 0 18137800 -0.0065452066 -0.0065452066 -2.3306369e-06 -4.5989599e-06 -3.3481654e-06 9.5521444e-07 -0.0065452066 0 18137900 -0.0065452108 -0.0065452108 -2.2646597e-06 -4.5991529e-06 -3.1878323e-06 9.9300608e-07 -0.0065452108 0 18138000 -0.0065452148 -0.0065452148 -2.2010835e-06 -4.4933085e-06 -3.1131829e-06 1.003241e-06 -0.0065452148 0 18138100 -0.0065452186 -0.0065452186 -2.1397816e-06 -4.3899566e-06 -3.0407896e-06 1.0114015e-06 -0.0065452186 0 18138200 -0.0065452223 -0.0065452223 -2.0806563e-06 -4.2892939e-06 -2.9703324e-06 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-0.0065454375 0 18147200 -0.0065454378 -0.0065454378 -3.2954407e-07 -7.7345137e-07 -5.3430359e-07 3.1912275e-07 -0.0065454378 0 18147300 -0.0065454381 -0.0065454381 -3.2460276e-07 -7.6191612e-07 -5.2636238e-07 3.1447023e-07 -0.0065454381 0 18147400 -0.0065454384 -0.0065454384 -3.1976587e-07 -7.5061903e-07 -5.1858485e-07 3.0990626e-07 -0.0065454384 0 18147500 -0.0065454387 -0.0065454387 -3.1503067e-07 -7.395542e-07 -5.1096695e-07 3.0542913e-07 -0.0065454387 0 18147600 -0.006545439 -0.006545439 -3.1039456e-07 -7.2871598e-07 -5.0350478e-07 3.0103708e-07 -0.006545439 0 18147637 -0.0065454391 -0.0065454391 -3.087038e-07 -7.2476216e-07 -5.0078249e-07 2.9943324e-07 -0.0065454391 0 Loop time of 43.5419 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654519407593 -0.0065454391429 -0.00654543914589 Force two-norm initial, final = 3.0481e-05 1.72829e-06 Force max component initial, final = 2.91607e-05 4.00875e-07 Final line search alpha, max atom move = 1 4.00875e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.552 | 39.552 | 39.552 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0473 | 1.0473 | 1.0473 | 0.0 | 2.41 Output | 0.023707 | 0.023707 | 0.023707 | 0.0 | 0.05 Modify | 0.071867 | 0.071867 | 0.071867 | 0.0 | 0.17 Other | | 2.847 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18147637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18147637 -0.0065481413 -0.0065481413 -0.0038849699 0.0022038449 -0.0011184218 -0.012740333 -0.0065481413 0 18147700 -0.0065481525 -0.0065481525 -3.3953979e-06 6.9800718e-05 -1.1252764e-05 -6.8734148e-05 -0.0065481525 0 18147800 -0.0065481589 -0.0065481589 -2.7536375e-06 -4.5512957e-06 -4.1826736e-06 4.7305689e-07 -0.0065481589 0 18147900 -0.0065481649 -0.0065481649 -2.6764956e-06 -4.5761874e-06 -3.9936433e-06 5.4034389e-07 -0.0065481649 0 18148000 -0.0065481707 -0.0065481707 -2.6021974e-06 -4.4755031e-06 -3.9046864e-06 5.7359719e-07 -0.0065481707 0 18148100 -0.0065481763 -0.0065481763 -2.5305854e-06 -4.3770586e-06 -3.8183153e-06 6.036179e-07 -0.0065481763 0 18148200 -0.0065481816 -0.0065481816 -2.4615425e-06 -4.2811049e-06 -3.7341607e-06 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-0.0065483359 0 18157200 -0.0065483364 -0.0065483364 -4.1556536e-07 -8.3833297e-07 -7.3036036e-07 3.2199725e-07 -0.0065483364 0 18157300 -0.006548337 -0.006548337 -4.0979473e-07 -8.2678744e-07 -7.2031683e-07 3.1772009e-07 -0.006548337 0 18157400 -0.0065483375 -0.0065483375 -4.0414233e-07 -8.1547228e-07 -7.1047358e-07 3.1351887e-07 -0.0065483375 0 18157500 -0.0065483381 -0.0065483381 -3.9860511e-07 -8.0438196e-07 -7.0082581e-07 3.0939243e-07 -0.0065483381 0 18157600 -0.0065483386 -0.0065483386 -3.9318018e-07 -7.9351115e-07 -6.9136888e-07 3.0533949e-07 -0.0065483386 0 18157637 -0.0065483388 -0.0065483388 -3.9120083e-07 -7.8954353e-07 -6.8791726e-07 3.0385829e-07 -0.0065483388 0 Loop time of 43.6418 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654814133701 -0.0065483387822 -0.00654833878745 Force two-norm initial, final = 3.52875e-05 2.28981e-06 Force max component initial, final = 3.37047e-05 5.65189e-07 Final line search alpha, max atom move = 1 5.65189e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.967 | 38.967 | 38.967 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.431 | 1.431 | 1.431 | 0.0 | 3.28 Output | 0.0033441 | 0.0033441 | 0.0033441 | 0.0 | 0.01 Modify | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.02 Other | | 3.23 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18157637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18157637 -0.0065513302 -0.0065513302 -0.0042539274 0.0024013735 -0.0012269429 -0.013936213 -0.0065513302 0 18157700 -0.006551344 -0.006551344 -3.6896213e-06 7.8602201e-05 -1.2818504e-05 -7.6852561e-05 -0.006551344 0 18157800 -0.0065513521 -0.0065513521 -3.0048922e-06 -3.8858641e-06 -4.9554994e-06 -1.73313e-07 -0.0065513521 0 18157900 -0.00655136 -0.00655136 -2.9215097e-06 -3.9429529e-06 -4.7434894e-06 -7.8086726e-08 -0.00655136 0 18158000 -0.0065513675 -0.0065513675 -2.841238e-06 -3.8588652e-06 -4.6423933e-06 -2.2455466e-08 -0.0065513675 0 18158100 -0.0065513748 -0.0065513748 -2.7638949e-06 -3.7765503e-06 -4.5441281e-06 2.8993697e-08 -0.0065513748 0 18158200 -0.0065513817 -0.0065513817 -2.6893519e-06 -3.6963065e-06 -4.4482882e-06 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-0.0065515985 -0.0065515985 -4.8573549e-07 -7.7932368e-07 -9.3838245e-07 2.6049967e-07 -0.0065515985 0 18167300 -0.0065515994 -0.0065515994 -4.7942058e-07 -7.692156e-07 -9.2617541e-07 2.5712927e-07 -0.0065515994 0 18167400 -0.0065516003 -0.0065516003 -4.7323181e-07 -7.5930385e-07 -9.1420584e-07 2.5381426e-07 -0.0065516003 0 18167500 -0.0065516011 -0.0065516011 -4.6716598e-07 -7.4958383e-07 -9.0246818e-07 2.5055407e-07 -0.0065516011 0 18167600 -0.006551602 -0.006551602 -4.6121998e-07 -7.4005108e-07 -8.9095703e-07 2.4734817e-07 -0.006551602 0 18167637 -0.0065516023 -0.0065516023 -4.5904973e-07 -7.3657055e-07 -8.8675426e-07 2.4617561e-07 -0.0065516023 0 Loop time of 43.6701 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655133019785 -0.00655160228723 -0.00655160229562 Force two-norm initial, final = 3.86602e-05 2.89649e-06 Force max component initial, final = 3.68567e-05 7.16288e-07 Final line search alpha, max atom move = 1 7.16288e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.474 | 39.474 | 39.474 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2032 | 1.2032 | 1.2032 | 0.0 | 2.76 Output | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 0.01 Modify | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.24 Other | | 2.885 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18167637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18167637 -0.0065546443 -0.0065546443 -0.0042607649 0.0028595217 -0.0012717019 -0.014370114 -0.0065546443 0 18167700 -0.0065546597 -0.0065546597 -3.697369e-06 8.9097677e-05 -1.8169941e-05 -8.2019843e-05 -0.0065546597 0 18167800 -0.0065546691 -0.0065546691 -3.0254722e-06 -2.6426032e-06 -5.6042413e-06 -8.295722e-07 -0.0065546691 0 18167900 -0.0065546782 -0.0065546782 -2.9424786e-06 -2.7480437e-06 -5.3651589e-06 -7.1423321e-07 -0.0065546782 0 18168000 -0.006554687 -0.006554687 -2.8626162e-06 -2.6900527e-06 -5.2550859e-06 -6.4270989e-07 -0.006554687 0 18168100 -0.0065546955 -0.0065546955 -2.7856899e-06 -2.633182e-06 -5.1480254e-06 -5.7586217e-07 -0.0065546955 0 18168200 -0.0065547036 -0.0065547036 -2.7115699e-06 -2.5777981e-06 -5.0435195e-06 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-5.2493354e-07 -5.7839146e-07 -1.1334989e-06 1.3708973e-07 -0.006554976 0 18177300 -0.0065549773 -0.0065549773 -5.1856491e-07 -5.7133903e-07 -1.11945e-06 1.3509427e-07 -0.0065549773 0 18177400 -0.0065549785 -0.0065549785 -5.1232009e-07 -5.6441989e-07 -1.1056684e-06 1.3312807e-07 -0.0065549785 0 18177500 -0.0065549797 -0.0065549797 -5.0619595e-07 -5.5763094e-07 -1.0921482e-06 1.3119128e-07 -0.0065549797 0 18177600 -0.0065549809 -0.0065549809 -5.0018946e-07 -5.509692e-07 -1.0788832e-06 1.2928402e-07 -0.0065549809 0 18177637 -0.0065549813 -0.0065549813 -4.9799628e-07 -5.48536e-07 -1.0740387e-06 1.2858582e-07 -0.0065549813 0 Loop time of 43.6109 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065546443048 -0.0065549813278 -0.00655498133968 Force two-norm initial, final = 4.0128e-05 3.4464e-06 Force max component initial, final = 3.79909e-05 8.39922e-07 Final line search alpha, max atom move = 1 8.39922e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.579 | 39.579 | 39.579 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9211 | 0.9211 | 0.9211 | 0.0 | 2.11 Output | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.04 Modify | 0.067796 | 0.067796 | 0.067796 | 0.0 | 0.16 Other | | 3.026 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18177637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18177637 -0.0065581062 -0.0065581062 -0.004325509 0.0023245604 -0.0012453133 -0.014055774 -0.0065581062 0 18177700 -0.0065581212 -0.0065581212 -3.4719152e-06 8.3547692e-05 -1.3460181e-05 -8.0503256e-05 -0.0065581212 0 18177800 -0.0065581312 -0.0065581312 -2.8193138e-06 -1.137593e-06 -6.0045283e-06 -1.3158203e-06 -0.0065581312 0 18177900 -0.0065581408 -0.0065581408 -2.742958e-06 -1.2574803e-06 -5.7768837e-06 -1.1945101e-06 -0.0065581408 0 18178000 -0.0065581501 -0.0065581501 -2.6695233e-06 -1.2293931e-06 -5.6618839e-06 -1.1172929e-06 -0.0065581501 0 18178100 -0.006558159 -0.006558159 -2.5988131e-06 -1.2018216e-06 -5.5499038e-06 -1.0447138e-06 -0.006558159 0 18178200 -0.0065581677 -0.0065581677 -2.530706e-06 -1.1751007e-06 -5.4405329e-06 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-2.8237914e-07 -1.3036989e-06 -1.5000621e-08 -0.006558476 0 18187200 -0.0065584775 -0.0065584775 -5.276499e-07 -2.7924363e-07 -1.2881368e-06 -1.5569256e-08 -0.0065584775 0 18187300 -0.0065584791 -0.0065584791 -5.2172165e-07 -2.761653e-07 -1.2728669e-06 -1.6132753e-08 -0.0065584791 0 18187400 -0.0065584806 -0.0065584806 -5.1590524e-07 -2.7314283e-07 -1.2578825e-06 -1.6690398e-08 -0.0065584806 0 18187500 -0.0065584822 -0.0065584822 -5.1019786e-07 -2.7017491e-07 -1.2431772e-06 -1.7241512e-08 -0.0065584822 0 18187600 -0.0065584837 -0.0065584837 -5.0459682e-07 -2.6726028e-07 -1.2287446e-06 -1.7785559e-08 -0.0065584837 0 18187637 -0.0065584842 -0.0065584842 -5.0255086e-07 -2.6619514e-07 -1.2234725e-06 -1.7984951e-08 -0.0065584842 0 Loop time of 43.4451 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655810619019 -0.0065584842246 -0.00655848423963 Force two-norm initial, final = 3.91363e-05 3.87669e-06 Force max component initial, final = 3.71467e-05 9.25242e-07 Final line search alpha, max atom move = 1 9.25242e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.268 | 39.268 | 39.268 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9993 | 0.9993 | 0.9993 | 0.0 | 2.30 Output | 0.023765 | 0.023765 | 0.023765 | 0.0 | 0.05 Modify | 0.092428 | 0.092428 | 0.092428 | 0.0 | 0.21 Other | | 3.062 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18187637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18187637 -0.0065613096 -0.0065613096 -0.0038555113 0.0020393838 -0.0010997753 -0.012506142 -0.0065613096 0 18187700 -0.0065613222 -0.0065613222 -2.8927833e-06 7.6388611e-05 -1.2395848e-05 -7.2671113e-05 -0.0065613222 0 18187800 -0.0065613312 -0.0065613312 -2.3298444e-06 3.5176745e-07 -5.9235429e-06 -1.4177579e-06 -0.0065613312 0 18187900 -0.0065613399 -0.0065613399 -2.2685246e-06 2.1656719e-07 -5.7113602e-06 -1.3107809e-06 -0.0065613399 0 18188000 -0.0065613483 -0.0065613483 -2.2095753e-06 2.1562085e-07 -5.599997e-06 -1.2443496e-06 -0.0065613483 0 18188100 -0.0065613564 -0.0065613564 -2.1528208e-06 2.14779e-07 -5.4915132e-06 -1.1817283e-06 -0.0065613564 0 18188200 -0.0065613643 -0.0065613643 -2.0981628e-06 2.1372815e-07 -5.3855384e-06 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0 18197200 -0.0065616712 -0.0065616712 -4.8423017e-07 4.429899e-08 -1.3399508e-06 -1.5703867e-07 -0.0065616712 0 18197300 -0.0065616729 -0.0065616729 -4.7930205e-07 4.3453126e-08 -1.3248693e-06 -1.5648996e-07 -0.0065616729 0 18197400 -0.0065616746 -0.0065616746 -4.7446304e-07 4.2625405e-08 -1.3100653e-06 -1.5594924e-07 -0.0065616746 0 18197500 -0.0065616763 -0.0065616763 -4.6971091e-07 4.1815466e-08 -1.2955324e-06 -1.5541577e-07 -0.0065616763 0 18197600 -0.006561678 -0.006561678 -4.6504353e-07 4.1022922e-08 -1.2812647e-06 -1.5488885e-07 -0.006561678 0 18197637 -0.0065616786 -0.0065616786 -4.6333767e-07 4.0734019e-08 -1.2760516e-06 -1.5469541e-07 -0.0065616786 0 Loop time of 43.3227 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656130959173 -0.00656167859415 -0.00656167861082 Force two-norm initial, final = 3.49558e-05 4.08286e-06 Force max component initial, final = 3.30397e-05 9.47768e-07 Final line search alpha, max atom move = 1 9.47768e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.889 | 38.889 | 38.889 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3037 | 1.3037 | 1.3037 | 0.0 | 3.01 Output | 0.0032778 | 0.0032778 | 0.0032778 | 0.0 | 0.01 Modify | 0.010669 | 0.010669 | 0.010669 | 0.0 | 0.02 Other | | 3.116 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18197637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18197637 -0.0065638828 -0.0065638828 -0.0029682484 0.0015223248 -0.0008146912 -0.0096123787 -0.0065638828 0 18197700 -0.006563891 -0.006563891 -2.0595302e-06 5.9517239e-05 -9.4000919e-06 -5.6295738e-05 -0.006563891 0 18197800 -0.0065638976 -0.0065638976 -1.6378146e-06 1.2726264e-06 -5.1147748e-06 -1.0712953e-06 -0.0065638976 0 18197900 -0.0065639039 -0.0065639039 -1.597606e-06 1.1492372e-06 -4.9434554e-06 -9.9859973e-07 -0.0065639039 0 18198000 -0.0065639101 -0.0065639101 -1.5589472e-06 1.1290863e-06 -4.8484729e-06 -9.5745485e-07 -0.0065639101 0 18198100 -0.0065639161 -0.0065639161 -1.5217071e-06 1.1094769e-06 -4.7559463e-06 -9.1865198e-07 -0.0065639161 0 18198200 -0.006563922 -0.006563922 -1.4858222e-06 1.0901585e-06 -4.6655879e-06 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-3.9994904e-07 2.6603226e-07 -1.2321277e-06 -2.337517e-07 -0.0065641779 0 18207300 -0.0065641796 -0.0065641796 -3.9640051e-07 2.628461e-07 -1.2192496e-06 -2.3279803e-07 -0.0065641796 0 18207400 -0.0065641812 -0.0065641812 -3.9291188e-07 2.5972073e-07 -1.2066038e-06 -2.3185254e-07 -0.0065641812 0 18207500 -0.0065641828 -0.0065641828 -3.894817e-07 2.5665479e-07 -1.1941851e-06 -2.3091477e-07 -0.0065641828 0 18207600 -0.0065641844 -0.0065641844 -3.8610858e-07 2.5364694e-07 -1.1819884e-06 -2.2998431e-07 -0.0065641844 0 18207637 -0.006564185 -0.006564185 -3.8487471e-07 2.525485e-07 -1.1775308e-06 -2.296418e-07 -0.006564185 0 Loop time of 43.3468 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656388275237 -0.0065641849772 -0.0065641849931 Force two-norm initial, final = 2.70723e-05 3.98746e-06 Force max component initial, final = 2.53868e-05 8.88307e-07 Final line search alpha, max atom move = 1 8.88307e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89168 | 0.89168 | 0.89168 | 0.0 | 2.06 Output | 0.0034254 | 0.0034254 | 0.0034254 | 0.0 | 0.01 Modify | 0.010714 | 0.010714 | 0.010714 | 0.0 | 0.02 Other | | 3.349 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18207637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18207637 -0.006565427 -0.006565427 -0.0016560389 0.00077304188 -0.00038246186 -0.0053586967 -0.006565427 0 18207700 -0.0065654305 -0.0065654305 -1.1271364e-06 3.2121777e-05 -4.1439425e-06 -3.1359244e-05 -0.0065654305 0 18207800 -0.006565434 -0.006565434 -8.9552753e-07 1.2067225e-06 -3.4110621e-06 -4.8224308e-07 -0.006565434 0 18207900 -0.0065654374 -0.0065654374 -8.7749174e-07 1.1320243e-06 -3.3114993e-06 -4.5300021e-07 -0.0065654374 0 18208000 -0.0065654407 -0.0065654407 -8.6010667e-07 1.1109575e-06 -3.2503509e-06 -4.4092667e-07 -0.0065654407 0 18208100 -0.0065654439 -0.0065654439 -8.433067e-07 1.0904619e-06 -3.1907899e-06 -4.2959214e-07 -0.0065654439 0 18208200 -0.0065654471 -0.0065654471 -8.2706672e-07 1.0704005e-06 -3.1326608e-06 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max component initial, final = 1.41493e-05 7.34449e-07 Final line search alpha, max atom move = 1 7.34449e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.184 | 39.184 | 39.184 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94974 | 0.94974 | 0.94974 | 0.0 | 2.20 Output | 0.0033791 | 0.0033791 | 0.0033791 | 0.0 | 0.01 Modify | 0.068005 | 0.068005 | 0.068005 | 0.0 | 0.16 Other | | 3.033 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18217637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18217637 -0.0065656321 -0.0065656321 -1.6980269e-05 -0.00015438824 0.00016502815 -6.1580716e-05 -0.0065656321 0 18217700 -0.0065656329 -0.0065656329 -2.8596591e-07 -3.442467e-06 3.0501144e-06 -4.6554514e-07 -0.0065656329 0 18217800 -0.0065656341 -0.0065656341 -2.847099e-07 2.7212636e-07 -9.1593346e-07 -2.1032258e-07 -0.0065656341 0 18217900 -0.0065656354 -0.0065656354 -2.8263684e-07 2.7964703e-07 -9.1752745e-07 -2.100301e-07 -0.0065656354 0 18218000 -0.0065656367 -0.0065656367 -2.8058798e-07 2.7669175e-07 -9.0897008e-07 -2.0948561e-07 -0.0065656367 0 18218100 -0.0065656379 -0.0065656379 -2.7857068e-07 2.7376502e-07 -9.0054014e-07 -2.0893691e-07 -0.0065656379 0 18218200 -0.0065656391 -0.0065656391 -2.7658421e-07 2.7089429e-07 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component initial, final = 7.30698e-07 5.61453e-07 Final line search alpha, max atom move = 1 5.61453e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.283 | 42.283 | 42.283 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97969 | 0.97969 | 0.97969 | 0.0 | 2.12 Output | 0.034816 | 0.034816 | 0.034816 | 0.0 | 0.08 Modify | 0.052116 | 0.052116 | 0.052116 | 0.0 | 0.11 Other | | 2.833 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18227637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18227637 -0.0065646478 -0.0065646478 0.0013797657 -0.0012402991 0.00040974822 0.0049698479 -0.0065646478 0 18227700 -0.0065646499 -0.0065646499 2.9829509e-07 -3.6915779e-05 8.9132208e-06 2.8897444e-05 -0.0065646499 0 18227800 -0.0065646513 -0.0065646513 9.1409757e-08 -6.5750691e-07 1.8171095e-06 -8.8537333e-07 -0.0065646513 0 18227900 -0.0065646526 -0.0065646526 8.8850455e-08 -5.6990001e-07 1.7079021e-06 -8.7145073e-07 -0.0065646526 0 18228000 -0.0065646539 -0.0065646539 8.6272488e-08 -5.5156917e-07 1.6530674e-06 -8.4268073e-07 -0.0065646539 0 18228100 -0.0065646552 -0.0065646552 8.3621958e-08 -5.340241e-07 1.6000512e-06 -8.1516126e-07 -0.0065646552 0 18228200 -0.0065646564 -0.0065646564 8.0910511e-08 -5.1706959e-07 1.5486422e-06 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4.08928e-07 Final line search alpha, max atom move = 1 4.08928e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.075 | 40.075 | 40.075 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92156 | 0.92156 | 0.92156 | 0.0 | 2.08 Output | 0.019733 | 0.019733 | 0.019733 | 0.0 | 0.04 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.27 Other | | 3.188 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18237637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18237637 -0.0065622124 -0.0065622124 0.0032862257 -0.002039261 0.0012453633 0.010652575 -0.0065622124 0 18237700 -0.0065622201 -0.0065622201 8.1215492e-07 -7.2682325e-05 1.7682927e-05 5.7435863e-05 -0.0065622201 0 18237800 -0.0065622241 -0.0065622241 3.1600802e-07 -6.13831e-07 4.3221821e-06 -2.7603271e-06 -0.0065622241 0 18237900 -0.0065622279 -0.0065622279 3.1813197e-07 -4.612725e-07 4.0974418e-06 -2.6817734e-06 -0.0065622279 0 18238000 -0.0065622316 -0.0065622316 3.196193e-07 -4.4405248e-07 3.9800897e-06 -2.5771793e-06 -0.0065622316 0 18238100 -0.006562235 -0.006562235 3.2039281e-07 -4.2793548e-07 3.8667235e-06 -2.4776096e-06 -0.006562235 0 18238200 -0.0065622383 -0.0065622383 3.2051771e-07 -4.1254464e-07 3.7569063e-06 -2.3828086e-06 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-0.0065623183 -0.0065623183 4.0829131e-08 -3.9185645e-08 3.7807135e-07 -2.1639831e-07 -0.0065623183 0 18247400 -0.0065623185 -0.0065623185 3.9534731e-08 -3.8475652e-08 3.6968911e-07 -2.1260927e-07 -0.0065623185 0 18247500 -0.0065623188 -0.0065623188 3.8269084e-08 -3.7783164e-08 3.6150456e-07 -2.0891414e-07 -0.0065623188 0 18247600 -0.0065623191 -0.0065623191 3.7031511e-08 -3.7107668e-08 3.5351229e-07 -2.0531009e-07 -0.0065623191 0 18247637 -0.0065623192 -0.0065623192 3.6580587e-08 -3.6861951e-08 3.5060282e-07 -2.0399911e-07 -0.0065623192 0 Loop time of 43.5489 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656221241802 -0.00656231916102 -0.00656231916365 Force two-norm initial, final = 2.95626e-05 1.62039e-06 Force max component initial, final = 2.81253e-05 2.96204e-07 Final line search alpha, max atom move = 1 2.96204e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.473 | 39.473 | 39.473 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2438 | 1.2438 | 1.2438 | 0.0 | 2.86 Output | 0.0033815 | 0.0033815 | 0.0033815 | 0.0 | 0.01 Modify | 0.051524 | 0.051524 | 0.051524 | 0.0 | 0.12 Other | | 2.777 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18247637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18247637 -0.0065589518 -0.0065589518 0.0044524167 -0.0027138792 0.0016114827 0.014459647 -0.0065589518 0 18247700 -0.0065589661 -0.0065589661 1.2136026e-06 -9.3487139e-05 2.2240749e-05 7.4887198e-05 -0.0065589661 0 18247800 -0.0065589738 -0.0065589738 5.1202829e-07 8.7995261e-07 5.910028e-06 -5.2538957e-06 -0.0065589738 0 18247900 -0.006558981 -0.006558981 5.2008653e-07 1.0292143e-06 5.6102974e-06 -5.0792521e-06 -0.006558981 0 18248000 -0.0065589879 -0.0065589879 5.2668377e-07 1.0058503e-06 5.45003e-06 -4.875829e-06 -0.0065589879 0 18248100 -0.0065589944 -0.0065589944 5.3176781e-07 9.8249163e-07 5.2953876e-06 -4.6825758e-06 -0.0065589944 0 18248200 -0.0065590006 -0.0065590006 5.3547521e-07 9.595767e-07 5.145779e-06 -4.49893e-06 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1.5822564e-06 -1.0499835e-06 -0.0065591156 0 18252900 -0.0065591165 -0.0065591165 2.8082278e-07 3.1962909e-07 1.5469172e-06 -1.024078e-06 -0.0065591165 0 18253000 -0.0065591174 -0.0065591174 2.7543126e-07 3.127633e-07 1.5125612e-06 -9.9903069e-07 -0.0065591174 0 18253100 -0.0065591183 -0.0065591183 2.7014213e-07 3.0607585e-07 1.4791573e-06 -9.7480671e-07 -0.0065591183 0 18253200 -0.0065591191 -0.0065591191 2.6495488e-07 2.9956181e-07 1.4466756e-06 -9.5137277e-07 -0.0065591191 0 18253300 -0.0065591199 -0.0065591199 2.5986881e-07 2.9321637e-07 1.4150872e-06 -9.2869716e-07 -0.0065591199 0 18253400 -0.0065591207 -0.0065591207 2.5488315e-07 2.8703487e-07 1.3843642e-06 -9.0674967e-07 -0.0065591207 0 18253500 -0.0065591215 -0.0065591215 2.4999695e-07 2.8101274e-07 1.3544796e-06 -8.8550152e-07 -0.0065591215 0 18253600 -0.0065591223 -0.0065591223 2.4520919e-07 2.7514554e-07 1.3254073e-06 -8.6492526e-07 -0.0065591223 0 18253700 -0.006559123 -0.006559123 2.4051878e-07 2.6942895e-07 1.2971221e-06 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-0.0065591289 0 18254700 -0.0065591295 -0.0065591295 1.9867792e-07 2.1967629e-07 1.0525847e-06 -6.7622724e-07 -0.0065591295 0 18254800 -0.00655913 -0.00655913 1.9496818e-07 2.1536276e-07 1.0315163e-06 -6.6197455e-07 -0.00655913 0 18254900 -0.0065591306 -0.0065591306 1.9133857e-07 2.1115636e-07 1.0109908e-06 -6.4813147e-07 -0.0065591306 0 18255000 -0.0065591311 -0.0065591311 1.8778754e-07 2.070541e-07 9.9099194e-07 -6.3468343e-07 -0.0065591311 0 18255100 -0.0065591317 -0.0065591317 1.8431351e-07 2.0305306e-07 9.7150395e-07 -6.2161648e-07 -0.0065591317 0 18255200 -0.0065591322 -0.0065591322 1.8091494e-07 1.991504e-07 9.5251167e-07 -6.0891724e-07 -0.0065591322 0 18255300 -0.0065591327 -0.0065591327 1.7759028e-07 1.953434e-07 9.3400035e-07 -5.9657291e-07 -0.0065591327 0 18255400 -0.0065591332 -0.0065591332 1.74338e-07 1.9162936e-07 9.159558e-07 -5.8457117e-07 -0.0065591332 0 18255500 -0.0065591337 -0.0065591337 1.7115657e-07 1.8800572e-07 8.9836425e-07 -5.7290024e-07 -0.0065591337 0 18255600 -0.0065591342 -0.0065591342 1.6804448e-07 1.8446993e-07 8.8121233e-07 -5.6154882e-07 -0.0065591342 0 18255700 -0.0065591346 -0.0065591346 1.6500024e-07 1.8101959e-07 8.644872e-07 -5.5050607e-07 -0.0065591346 0 18255800 -0.0065591351 -0.0065591351 1.6202236e-07 1.7765228e-07 8.4817634e-07 -5.3976156e-07 -0.0065591351 0 18255900 -0.0065591355 -0.0065591355 1.5910939e-07 1.7436573e-07 8.322677e-07 -5.2930527e-07 -0.0065591355 0 18256000 -0.006559136 -0.006559136 1.5625988e-07 1.7115769e-07 8.1674958e-07 -5.1912764e-07 -0.006559136 0 18256100 -0.0065591364 -0.0065591364 1.5347241e-07 1.6802599e-07 8.0161065e-07 -5.0921941e-07 -0.0065591364 0 18256200 -0.0065591368 -0.0065591368 1.507456e-07 1.6496854e-07 7.8683998e-07 -4.9957172e-07 -0.0065591368 0 18256300 -0.0065591373 -0.0065591373 1.4807805e-07 1.6198325e-07 7.7242695e-07 -4.9017607e-07 -0.0065591373 0 18256400 -0.0065591377 -0.0065591377 1.4546842e-07 1.5906819e-07 7.583613e-07 -4.8102424e-07 -0.0065591377 0 18256500 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-0.0065591414 1.2227633e-07 1.3338118e-07 6.3477095e-07 -4.0132314e-07 -0.0065591414 0 18257500 -0.0065591417 -0.0065591417 1.2022116e-07 1.3112273e-07 6.2393452e-07 -3.9439376e-07 -0.0065591417 0 18257600 -0.0065591421 -0.0065591421 1.1820953e-07 1.2891474e-07 6.1334478e-07 -3.8763095e-07 -0.0065591421 0 18257637 -0.0065591422 -0.0065591422 1.1747604e-07 1.281103e-07 6.0948773e-07 -3.851699e-07 -0.0065591422 0 Loop time of 43.4412 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655895183055 -0.00655914217091 -0.00655914217418 Force two-norm initial, final = 4.01278e-05 1.80834e-06 Force max component initial, final = 3.81848e-05 3.75137e-07 Final line search alpha, max atom move = 1 3.75137e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.146 | 39.146 | 39.146 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0188 | 1.0188 | 1.0188 | 0.0 | 2.35 Output | 0.019701 | 0.019701 | 0.019701 | 0.0 | 0.05 Modify | 0.06379 | 0.06379 | 0.06379 | 0.0 | 0.15 Other | | 3.193 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18257637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18257637 -0.0065553208 -0.0065553208 0.0051042132 -0.003092549 0.0017927965 0.016612392 -0.0065553208 0 18257700 -0.0065553398 -0.0065553398 1.6051362e-06 -0.0001018613 2.3918761e-05 8.2757951e-05 -0.0065553398 0 18257800 -0.0065553504 -0.0065553504 7.6814325e-07 3.2756325e-06 6.5134929e-06 -7.4846957e-06 -0.0065553504 0 18257900 -0.0065553603 -0.0065553603 7.761756e-07 3.3703329e-06 6.1813838e-06 -7.2231899e-06 -0.0065553603 0 18258000 -0.0065553698 -0.0065553698 7.8226426e-07 3.2781316e-06 6.0038479e-06 -6.9351868e-06 -0.0065553698 0 18258100 -0.0065553788 -0.0065553788 7.8639597e-07 3.1883087e-06 5.8326922e-06 -6.661813e-06 -0.0065553788 0 18258200 -0.0065553873 -0.0065553873 7.8875806e-07 3.101251e-06 5.6672501e-06 -6.402227e-06 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-0.0065555914 -0.0065555914 1.8536583e-07 4.2788212e-07 7.6314876e-07 -6.349334e-07 -0.0065555914 0 18267500 -0.006555592 -0.006555592 1.8265591e-07 4.2137097e-07 7.5150702e-07 -6.2491026e-07 -0.006555592 0 18267600 -0.0065555925 -0.0065555925 1.8000414e-07 4.150057e-07 7.4012653e-07 -6.1511982e-07 -0.0065555925 0 18267637 -0.0065555927 -0.0065555927 1.7903743e-07 4.1268671e-07 7.3598051e-07 -6.1155492e-07 -0.0065555927 0 Loop time of 43.6224 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655532077581 -0.00655559271924 -0.00655559272468 Force two-norm initial, final = 4.61397e-05 2.33195e-06 Force max component initial, final = 4.38823e-05 5.82862e-07 Final line search alpha, max atom move = 1 5.82862e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.735 | 39.735 | 39.735 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0119 | 1.0119 | 1.0119 | 0.0 | 2.32 Output | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.01 Modify | 0.072077 | 0.072077 | 0.072077 | 0.0 | 0.17 Other | | 2.8 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18267637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18267637 -0.0065575132 -0.0065575132 -0.0026168649 -0.00018873374 0.0012405553 -0.0089024165 -0.0065575132 0 18267700 -0.006557518 -0.006557518 -1.3433742e-06 6.3904362e-06 3.8706033e-05 -4.9126591e-05 -0.006557518 0 18267800 -0.00655752 -0.00655752 -9.5533704e-07 -1.3976243e-06 -2.0876739e-06 6.1928713e-07 -0.00655752 0 18267900 -0.006557522 -0.006557522 -9.1945653e-07 -1.3213211e-06 -2.0775219e-06 6.4047339e-07 -0.006557522 0 18268000 -0.0065575238 -0.0065575238 -8.8514449e-07 -1.2798957e-06 -2.0138595e-06 6.3832171e-07 -0.0065575238 0 18268100 -0.0065575255 -0.0065575255 -8.5231326e-07 -1.2399477e-06 -1.952095e-06 6.351029e-07 -0.0065575255 0 18268200 -0.0065575271 -0.0065575271 -8.2088908e-07 -1.2013111e-06 -1.8922876e-06 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18277200 -0.0065575578 -0.0065575578 -4.7191252e-08 -7.6095713e-08 -1.2081473e-07 5.5336687e-08 -0.0065575578 0 18277300 -0.0065575579 -0.0065575579 -4.5838148e-08 -7.3741363e-08 -1.1705174e-07 5.327866e-08 -0.0065575579 0 18277400 -0.006557558 -0.006557558 -4.452417e-08 -7.1454111e-08 -1.1339584e-07 5.1277447e-08 -0.006557558 0 18277500 -0.006557558 -0.006557558 -4.3248096e-08 -6.9231965e-08 -1.0984388e-07 4.9331552e-08 -0.006557558 0 18277600 -0.0065575581 -0.0065575581 -4.2008769e-08 -6.707302e-08 -1.0639281e-07 4.743952e-08 -0.0065575581 0 18277637 -0.0065575581 -0.0065575581 -4.1559305e-08 -6.628985e-08 -1.0514088e-07 4.6752817e-08 -0.0065575581 0 Loop time of 43.7036 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655751324759 -0.00655755810691 -0.00655755810749 Force two-norm initial, final = 2.42152e-05 7.58311e-07 Force max component initial, final = 2.35241e-05 1.26924e-07 Final line search alpha, max atom move = 1 1.26924e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.079 | 39.079 | 39.079 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96783 | 0.96783 | 0.96783 | 0.0 | 2.21 Output | 0.044192 | 0.044192 | 0.044192 | 0.0 | 0.10 Modify | 0.0434 | 0.0434 | 0.0434 | 0.0 | 0.10 Other | | 3.569 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18277637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18277637 -0.0065541387 -0.0065541387 0.0045985834 -0.0037765159 0.0020896134 0.015482653 -0.0065541387 0 18277700 -0.0065541544 -0.0065541544 1.6878577e-06 -0.00010856127 3.4749215e-05 7.8875632e-05 -0.0065541544 0 18277800 -0.0065541615 -0.0065541615 9.1062143e-07 4.2777535e-06 4.2273202e-06 -5.7732094e-06 -0.0065541615 0 18277900 -0.0065541683 -0.0065541683 9.0686035e-07 4.3649045e-06 3.9325553e-06 -5.5768787e-06 -0.0065541683 0 18278000 -0.0065541746 -0.0065541746 9.020008e-07 4.2403098e-06 3.8204325e-06 -5.3547399e-06 -0.0065541746 0 18278100 -0.0065541806 -0.0065541806 8.9598883e-07 4.1192439e-06 3.7124292e-06 -5.1437066e-06 -0.0065541806 0 18278200 -0.0065541862 -0.0065541862 8.8895146e-07 4.0021176e-06 3.60789e-06 -4.9431532e-06 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-0.0065543115 1.6925647e-07 5.1090777e-07 4.6692416e-07 -4.7006253e-07 -0.0065543115 0 18287500 -0.0065543118 -0.0065543118 1.6663381e-07 5.0286218e-07 4.596145e-07 -4.6257527e-07 -0.0065543118 0 18287600 -0.0065543122 -0.0065543122 1.6407026e-07 4.9500451e-07 4.5247489e-07 -4.5526861e-07 -0.0065543122 0 18287637 -0.0065543123 -0.0065543123 1.6313643e-07 4.9214373e-07 4.4987537e-07 -4.5260982e-07 -0.0065543123 0 Loop time of 43.7361 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655413870863 -0.0065543122684 -0.00655431227149 Force two-norm initial, final = 4.33649e-05 1.75746e-06 Force max component initial, final = 4.09046e-05 4.30706e-07 Final line search alpha, max atom move = 1 4.30706e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.537 | 39.537 | 39.537 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91821 | 0.91821 | 0.91821 | 0.0 | 2.10 Output | 0.023986 | 0.023986 | 0.023986 | 0.0 | 0.05 Modify | 0.04349 | 0.04349 | 0.04349 | 0.0 | 0.10 Other | | 3.213 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18287637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18287637 -0.0065511022 -0.0065511022 0.0043502877 -0.0036584887 0.0019676501 0.014741702 -0.0065511022 0 18287700 -0.006551118 -0.006551118 1.9030092e-06 -9.9637666e-05 3.3425543e-05 7.1921151e-05 -0.006551118 0 18287800 -0.0065511268 -0.0065511268 1.1551271e-06 6.5360625e-06 4.2225583e-06 -7.2932395e-06 -0.0065511268 0 18287900 -0.0065511351 -0.0065511351 1.1468719e-06 6.5435412e-06 3.9384261e-06 -7.0413515e-06 -0.0065511351 0 18288000 -0.006551143 -0.006551143 1.137464e-06 6.3554135e-06 3.8277163e-06 -6.7707376e-06 -0.006551143 0 18288100 -0.0065511505 -0.0065511505 1.126908e-06 6.1731994e-06 3.7210738e-06 -6.5135493e-06 -0.0065511505 0 18288200 -0.0065511576 -0.0065511576 1.1153433e-06 5.9971771e-06 3.6178708e-06 -6.2690179e-06 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-1.1151142e-06 -0.0065513167 0 18294700 -0.0065513175 -0.0065513175 3.371082e-07 1.3038336e-06 8.0190043e-07 -1.0944094e-06 -0.0065513175 0 18294800 -0.0065513184 -0.0065513184 3.3121909e-07 1.2803899e-06 7.8755171e-07 -1.0742843e-06 -0.0065513184 0 18294900 -0.0065513193 -0.0065513193 3.254702e-07 1.2575554e-06 7.7357365e-07 -1.0547185e-06 -0.0065513193 0 18295000 -0.0065513201 -0.0065513201 3.1985803e-07 1.2353114e-06 7.5995495e-07 -1.0356923e-06 -0.0065513201 0 18295100 -0.006551321 -0.006551321 3.1437919e-07 1.2136398e-06 7.4668469e-07 -1.0171869e-06 -0.006551321 0 18295200 -0.0065513218 -0.0065513218 3.090303e-07 1.192523e-06 7.3375231e-07 -9.991844e-07 -0.0065513218 0 18295300 -0.0065513226 -0.0065513226 3.038081e-07 1.1719441e-06 7.2114761e-07 -9.8166741e-07 -0.0065513226 0 18295400 -0.0065513234 -0.0065513234 2.9870937e-07 1.1518868e-06 7.088607e-07 -9.6461935e-07 -0.0065513234 0 18295500 -0.0065513242 -0.0065513242 2.9373096e-07 1.1323352e-06 6.9688205e-07 -9.4802434e-07 -0.0065513242 0 18295600 -0.006551325 -0.006551325 2.888698e-07 1.1132741e-06 6.8520241e-07 -9.3186709e-07 -0.006551325 0 18295700 -0.0065513257 -0.0065513257 2.8412289e-07 1.0946887e-06 6.7381287e-07 -9.1613292e-07 -0.0065513257 0 18295800 -0.0065513265 -0.0065513265 2.7948728e-07 1.0765648e-06 6.627048e-07 -9.0080774e-07 -0.0065513265 0 18295900 -0.0065513272 -0.0065513272 2.7496011e-07 1.0588885e-06 6.5186985e-07 -8.8587802e-07 -0.0065513272 0 18296000 -0.0065513279 -0.0065513279 2.7053856e-07 1.0416465e-06 6.4129992e-07 -8.7133076e-07 -0.0065513279 0 18296100 -0.0065513286 -0.0065513286 2.6621991e-07 1.024826e-06 6.3098722e-07 -8.5715345e-07 -0.0065513286 0 18296200 -0.0065513293 -0.0065513293 2.6200147e-07 1.0084143e-06 6.2092417e-07 -8.4333407e-07 -0.0065513293 0 18296300 -0.00655133 -0.00655133 2.5788065e-07 9.9239955e-07 6.1110347e-07 -8.2986108e-07 -0.00655133 0 18296400 -0.0065513307 -0.0065513307 2.538549e-07 9.7676999e-07 6.0151804e-07 -8.1672334e-07 -0.0065513307 0 18296500 -0.0065513314 -0.0065513314 2.4992173e-07 9.6151434e-07 5.9216103e-07 -8.0391018e-07 -0.0065513314 0 18296600 -0.0065513321 -0.0065513321 2.4607872e-07 9.4662167e-07 5.830258e-07 -7.9141131e-07 -0.0065513321 0 18296700 -0.0065513327 -0.0065513327 2.4232354e-07 9.3208145e-07 5.7410597e-07 -7.792168e-07 -0.0065513327 0 18296800 -0.0065513334 -0.0065513334 2.3865387e-07 9.1788344e-07 5.653953e-07 -7.6731714e-07 -0.0065513334 0 18296900 -0.006551334 -0.006551334 2.3506748e-07 9.0401777e-07 5.568878e-07 -7.5570313e-07 -0.006551334 0 18297000 -0.0065513346 -0.0065513346 2.3156219e-07 8.9047486e-07 5.4857765e-07 -7.4436594e-07 -0.0065513346 0 18297100 -0.0065513353 -0.0065513353 2.2813587e-07 8.7724544e-07 5.4045922e-07 -7.3329705e-07 -0.0065513353 0 18297200 -0.0065513359 -0.0065513359 2.2478646e-07 8.6432057e-07 5.3252706e-07 -7.2248823e-07 -0.0065513359 0 18297300 -0.0065513365 -0.0065513365 2.2151195e-07 8.5169157e-07 5.2477589e-07 -7.119316e-07 -0.0065513365 0 18297400 -0.0065513371 -0.0065513371 2.1831037e-07 8.3935002e-07 5.172006e-07 -7.0161952e-07 -0.0065513371 0 18297500 -0.0065513377 -0.0065513377 2.1517982e-07 8.2728784e-07 5.0979625e-07 -6.9154463e-07 -0.0065513377 0 18297600 -0.0065513382 -0.0065513382 2.1211843e-07 8.1549712e-07 5.0255804e-07 -6.8169985e-07 -0.0065513382 0 18297637 -0.0065513385 -0.0065513385 2.110029e-07 8.1120183e-07 4.9992108e-07 -6.7811423e-07 -0.0065513385 0 Loop time of 43.8539 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655110215014 -0.00655133844952 -0.00655133845528 Force two-norm initial, final = 4.16374e-05 2.40023e-06 Force max component initial, final = 3.89591e-05 6.03438e-07 Final line search alpha, max atom move = 1 6.03438e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93513 | 0.93513 | 0.93513 | 0.0 | 2.13 Output | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.01 Modify | 0.051528 | 0.051528 | 0.051528 | 0.0 | 0.12 Other | | 3.251 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18297637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18297637 -0.0065481521 -0.0065481521 0.004412342 -0.0026800074 0.0019086818 0.014008352 -0.0065481521 0 18297700 -0.0065481661 -0.0065481661 2.0655121e-06 -8.1795241e-05 2.2976312e-05 6.5015465e-05 -0.0065481661 0 18297800 -0.0065481743 -0.0065481743 1.3214407e-06 7.5560166e-06 3.6424356e-06 -7.2341302e-06 -0.0065481743 0 18297900 -0.006548182 -0.006548182 1.3046456e-06 7.498003e-06 3.4106291e-06 -6.9946953e-06 -0.006548182 0 18298000 -0.0065481894 -0.0065481894 1.2871867e-06 7.2844445e-06 3.3166322e-06 -6.7395165e-06 -0.0065481894 0 18298100 -0.0065481964 -0.0065481964 1.2690831e-06 7.0778592e-06 3.2260491e-06 -6.4966591e-06 -0.0065481964 0 18298200 -0.0065482031 -0.0065482031 1.2504414e-06 6.8783797e-06 3.1383714e-06 -6.2654268e-06 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-0.0065482852 0 18300100 -0.0065482883 -0.0065482883 8.8063706e-07 4.1361766e-06 1.9123972e-06 -3.4066626e-06 -0.0065482883 0 18300200 -0.0065482913 -0.0065482913 8.6292677e-07 4.0342679e-06 1.8661143e-06 -3.3116019e-06 -0.0065482913 0 18300300 -0.0065482942 -0.0065482942 8.455176e-07 3.9355864e-06 1.8212497e-06 -3.2202833e-06 -0.0065482942 0 18300400 -0.006548297 -0.006548297 8.284155e-07 3.8400171e-06 1.777756e-06 -3.1325265e-06 -0.006548297 0 18300500 -0.0065482997 -0.0065482997 8.1162508e-07 3.7474496e-06 1.7355872e-06 -3.0481615e-06 -0.0065482997 0 18300600 -0.0065483024 -0.0065483024 7.9514976e-07 3.6577776e-06 1.694699e-06 -2.9670274e-06 -0.0065483024 0 18300700 -0.0065483049 -0.0065483049 7.7899189e-07 3.5708992e-06 1.6550488e-06 -2.8889723e-06 -0.0065483049 0 18300800 -0.0065483074 -0.0065483074 7.6315283e-07 3.4867159e-06 1.6165953e-06 -2.8138527e-06 -0.0065483074 0 18300900 -0.0065483098 -0.0065483098 7.4763308e-07 3.4051333e-06 1.5792986e-06 -2.7415326e-06 -0.0065483098 0 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-0.0065483308 6.0964385e-07 2.7139492e-06 1.2621134e-06 -2.1471311e-06 -0.0065483308 0 18302000 -0.0065483326 -0.0065483326 5.9749686e-07 2.6556685e-06 1.235273e-06 -2.0984509e-06 -0.0065483326 0 18302100 -0.0065483344 -0.0065483344 5.8563347e-07 2.599097e-06 1.2092062e-06 -2.0514028e-06 -0.0065483344 0 18302200 -0.0065483361 -0.0065483361 5.740488e-07 2.5441773e-06 1.1838876e-06 -2.0059185e-06 -0.0065483361 0 18302300 -0.0065483378 -0.0065483378 5.6273787e-07 2.4908539e-06 1.1592929e-06 -1.9619332e-06 -0.0065483378 0 18302400 -0.0065483395 -0.0065483395 5.5169558e-07 2.4390732e-06 1.1353987e-06 -1.9193852e-06 -0.0065483395 0 18302500 -0.0065483411 -0.0065483411 5.4091675e-07 2.3887839e-06 1.1121821e-06 -1.8782158e-06 -0.0065483411 0 18302600 -0.0065483427 -0.0065483427 5.3039618e-07 2.3399363e-06 1.0896214e-06 -1.8383691e-06 -0.0065483427 0 18302700 -0.0065483443 -0.0065483443 5.2012859e-07 2.2924825e-06 1.0676953e-06 -1.799792e-06 -0.0065483443 0 18302800 -0.0065483458 -0.0065483458 5.1010872e-07 2.2463765e-06 1.0463833e-06 -1.7624337e-06 -0.0065483458 0 18302900 -0.0065483473 -0.0065483473 5.0033125e-07 2.2015739e-06 1.0256659e-06 -1.726246e-06 -0.0065483473 0 18303000 -0.0065483488 -0.0065483488 4.9079093e-07 2.1580318e-06 1.0055239e-06 -1.6911828e-06 -0.0065483488 0 18303100 -0.0065483502 -0.0065483502 4.8148248e-07 2.1157089e-06 9.859388e-07 -1.6572002e-06 -0.0065483502 0 18303200 -0.0065483517 -0.0065483517 4.7240067e-07 2.0745654e-06 9.6689299e-07 -1.6242564e-06 -0.0065483517 0 18303300 -0.0065483531 -0.0065483531 4.6354032e-07 2.034563e-06 9.4836924e-07 -1.5923113e-06 -0.0065483531 0 18303400 -0.0065483544 -0.0065483544 4.5489626e-07 1.9956645e-06 9.3035101e-07 -1.5613268e-06 -0.0065483544 0 18303500 -0.0065483558 -0.0065483558 4.4646341e-07 1.9578344e-06 9.1282226e-07 -1.5312664e-06 -0.0065483558 0 18303600 -0.0065483571 -0.0065483571 4.3823673e-07 1.9210381e-06 8.9576752e-07 -1.5020954e-06 -0.0065483571 0 18303700 -0.0065483584 -0.0065483584 4.3021124e-07 1.8852424e-06 8.7917187e-07 -1.4737806e-06 -0.0065483584 0 18303800 -0.0065483597 -0.0065483597 4.2238206e-07 1.8504154e-06 8.6302089e-07 -1.4462901e-06 -0.0065483597 0 18303900 -0.0065483609 -0.0065483609 4.1474436e-07 1.8165259e-06 8.4730063e-07 -1.4195935e-06 -0.0065483609 0 18304000 -0.0065483622 -0.0065483622 4.0729339e-07 1.7835443e-06 8.3199762e-07 -1.3936618e-06 -0.0065483622 0 18304100 -0.0065483634 -0.0065483634 4.0002448e-07 1.7514417e-06 8.1709886e-07 -1.3684672e-06 -0.0065483634 0 18304200 -0.0065483646 -0.0065483646 3.9293305e-07 1.7201904e-06 8.0259178e-07 -1.343983e-06 -0.0065483646 0 18304300 -0.0065483658 -0.0065483658 3.8601461e-07 1.6897634e-06 7.8846424e-07 -1.3201838e-06 -0.0065483658 0 18304400 -0.0065483669 -0.0065483669 3.7926474e-07 1.660135e-06 7.7470451e-07 -1.2970453e-06 -0.0065483669 0 18304500 -0.0065483681 -0.0065483681 3.7267913e-07 1.6312801e-06 7.6130123e-07 -1.2745439e-06 -0.0065483681 0 18304600 -0.0065483692 -0.0065483692 3.6625353e-07 1.6031746e-06 7.4824345e-07 -1.2526574e-06 -0.0065483692 0 18304700 -0.0065483703 -0.0065483703 3.5998382e-07 1.5757951e-06 7.355206e-07 -1.2313643e-06 -0.0065483703 0 18304800 -0.0065483714 -0.0065483714 3.5386593e-07 1.5491193e-06 7.2312242e-07 -1.2106439e-06 -0.0065483714 0 18304900 -0.0065483725 -0.0065483725 3.4789588e-07 1.5231253e-06 7.1103902e-07 -1.1904767e-06 -0.0065483725 0 18305000 -0.0065483735 -0.0065483735 3.4206982e-07 1.4977922e-06 6.9926084e-07 -1.1708436e-06 -0.0065483735 0 18305100 -0.0065483746 -0.0065483746 3.3638396e-07 1.4730998e-06 6.8777864e-07 -1.1517265e-06 -0.0065483746 0 18305200 -0.0065483756 -0.0065483756 3.308346e-07 1.4490283e-06 6.7658349e-07 -1.133108e-06 -0.0065483756 0 18305300 -0.0065483766 -0.0065483766 3.2541813e-07 1.425559e-06 6.6566673e-07 -1.1149713e-06 -0.0065483766 0 18305400 -0.0065483776 -0.0065483776 3.2013103e-07 1.4026735e-06 6.5502003e-07 -1.0973005e-06 -0.0065483776 0 18305500 -0.0065483786 -0.0065483786 3.1496985e-07 1.3803542e-06 6.4463528e-07 -1.08008e-06 -0.0065483786 0 18305600 -0.0065483796 -0.0065483796 3.0993127e-07 1.3585841e-06 6.345047e-07 -1.063295e-06 -0.0065483796 0 18305700 -0.0065483806 -0.0065483806 3.05012e-07 1.3373466e-06 6.2462072e-07 -1.0469313e-06 -0.0065483806 0 18305800 -0.0065483815 -0.0065483815 3.0020887e-07 1.3166257e-06 6.1497603e-07 -1.0309752e-06 -0.0065483815 0 18305900 -0.0065483825 -0.0065483825 2.9551876e-07 1.2964062e-06 6.0556358e-07 -1.0154135e-06 -0.0065483825 0 18306000 -0.0065483834 -0.0065483834 2.9093867e-07 1.2766731e-06 5.9637653e-07 -1.0002336e-06 -0.0065483834 0 18306100 -0.0065483843 -0.0065483843 2.8646564e-07 1.257412e-06 5.8740826e-07 -9.8542328e-07 -0.0065483843 0 18306200 -0.0065483852 -0.0065483852 2.8209681e-07 1.2386089e-06 5.7865238e-07 -9.7097087e-07 -0.0065483852 0 18306300 -0.0065483861 -0.0065483861 2.7782939e-07 1.2202505e-06 5.7010272e-07 -9.5686503e-07 -0.0065483861 0 18306400 -0.006548387 -0.006548387 2.7366067e-07 1.2023237e-06 5.6175326e-07 -9.4309493e-07 -0.006548387 0 18306500 -0.0065483879 -0.0065483879 2.6958799e-07 1.1848159e-06 5.5359824e-07 -9.2965015e-07 -0.0065483879 0 18306600 -0.0065483888 -0.0065483888 2.6560878e-07 1.1677149e-06 5.4563202e-07 -9.1652061e-07 -0.0065483888 0 18306700 -0.0065483896 -0.0065483896 2.6172054e-07 1.151009e-06 5.378492e-07 -9.036966e-07 -0.0065483896 0 18306800 -0.0065483905 -0.0065483905 2.5792085e-07 1.1346868e-06 5.3024453e-07 -8.9116879e-07 -0.0065483905 0 18306900 -0.0065483913 -0.0065483913 2.5420732e-07 1.1187372e-06 5.2281291e-07 -8.7892819e-07 -0.0065483913 0 18307000 -0.0065483921 -0.0065483921 2.5057766e-07 1.1031497e-06 5.1554944e-07 -8.6696611e-07 -0.0065483921 0 18307100 -0.0065483929 -0.0065483929 2.4702962e-07 1.0879137e-06 5.0844935e-07 -8.5527421e-07 -0.0065483929 0 18307200 -0.0065483937 -0.0065483937 2.4356103e-07 1.0730195e-06 5.0150802e-07 -8.4384441e-07 -0.0065483937 0 18307300 -0.0065483945 -0.0065483945 2.4016977e-07 1.0584572e-06 4.9472101e-07 -8.3266894e-07 -0.0065483945 0 18307400 -0.0065483953 -0.0065483953 2.3685377e-07 1.0442176e-06 4.8808397e-07 -8.2174031e-07 -0.0065483953 0 18307500 -0.0065483961 -0.0065483961 2.3361104e-07 1.0302916e-06 4.8159274e-07 -8.1105126e-07 -0.0065483961 0 18307600 -0.0065483969 -0.0065483969 2.3043963e-07 1.0166705e-06 4.7524325e-07 -8.0059483e-07 -0.0065483969 0 18307637 -0.0065483972 -0.0065483972 2.2928391e-07 1.0117062e-06 4.7292908e-07 -7.9678355e-07 -0.0065483972 0 Loop time of 43.7623 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654815212024 -0.00654839715906 -0.00654839716671 Force two-norm initial, final = 3.91822e-05 2.76657e-06 Force max component initial, final = 3.70322e-05 6.79903e-07 Final line search alpha, max atom move = 1 6.79903e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.407 | 39.407 | 39.407 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4358 | 1.4358 | 1.4358 | 0.0 | 3.28 Output | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 0.01 Modify | 0.047543 | 0.047543 | 0.047543 | 0.0 | 0.11 Other | | 2.869 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18307637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18307637 -0.0065459547 -0.0065459547 0.0034053987 -0.0028335542 0.0013649557 0.011684795 -0.0065459547 0 18307700 -0.006545965 -0.006545965 1.9504977e-06 -7.1954272e-05 2.2316461e-05 5.5489305e-05 -0.006545965 0 18307800 -0.0065459713 -0.0065459713 1.3495096e-06 7.3097219e-06 2.8973742e-06 -6.1585672e-06 -0.0065459713 0 18307900 -0.0065459773 -0.0065459773 1.3259534e-06 7.2481906e-06 2.6989186e-06 -5.969249e-06 -0.0065459773 0 18308000 -0.006545983 -0.006545983 1.3023364e-06 7.0469168e-06 2.6263516e-06 -5.7662593e-06 -0.006545983 0 18308100 -0.0065459885 -0.0065459885 1.278664e-06 6.8521682e-06 2.5564514e-06 -5.5726275e-06 -0.0065459885 0 18308200 -0.0065459937 -0.0065459937 1.2549952e-06 6.664059e-06 2.4887693e-06 -5.3878427e-06 -0.0065459937 0 18308300 -0.0065459987 -0.0065459987 1.2313824e-06 6.4823381e-06 2.423231e-06 -5.2114219e-06 -0.0065459987 0 18308400 -0.0065460036 -0.0065460036 1.2078726e-06 6.3067642e-06 2.3597658e-06 -5.0429121e-06 -0.0065460036 0 18308500 -0.0065460082 -0.0065460082 1.1845075e-06 6.1371056e-06 2.2983051e-06 -4.8818882e-06 -0.0065460082 0 18308600 -0.0065460126 -0.0065460126 1.1613239e-06 5.9731404e-06 2.2387823e-06 -4.727951e-06 -0.0065460126 0 18308700 -0.0065460169 -0.0065460169 1.1383545e-06 5.8146556e-06 2.1811332e-06 -4.5807253e-06 -0.0065460169 0 18308800 -0.006546021 -0.006546021 1.1156279e-06 5.6614468e-06 2.1252955e-06 -4.4398586e-06 -0.006546021 0 18308900 -0.0065460249 -0.0065460249 1.0931692e-06 5.5133182e-06 2.071209e-06 -4.3050197e-06 -0.0065460249 0 18309000 -0.0065460287 -0.0065460287 1.0710001e-06 5.3700816e-06 2.0188155e-06 -4.1758968e-06 -0.0065460287 0 18309100 -0.0065460324 -0.0065460324 1.0491394e-06 5.2315565e-06 1.9680585e-06 -4.0521967e-06 -0.0065460324 0 18309200 -0.006546036 -0.006546036 1.0276032e-06 5.0975697e-06 1.9188834e-06 -3.9336434e-06 -0.006546036 0 18309300 -0.0065460394 -0.0065460394 1.0064052e-06 4.9679548e-06 1.8712377e-06 -3.819977e-06 -0.0065460394 0 18309400 -0.0065460427 -0.0065460427 9.8555658e-07 4.8425521e-06 1.8250703e-06 -3.7109526e-06 -0.0065460427 0 18309500 -0.0065460459 -0.0065460459 9.6506682e-07 4.7212082e-06 1.7803319e-06 -3.6063396e-06 -0.0065460459 0 18309600 -0.006546049 -0.006546049 9.4494343e-07 4.6037758e-06 1.7369748e-06 -3.5059203e-06 -0.006546049 0 18309700 -0.006546052 -0.006546052 9.2519226e-07 4.4901133e-06 1.6949531e-06 -3.4094896e-06 -0.006546052 0 18309800 -0.0065460549 -0.0065460549 9.058177e-07 4.3800849e-06 1.6542222e-06 -3.316854e-06 -0.0065460549 0 18309900 -0.0065460577 -0.0065460577 8.8682277e-07 4.2735598e-06 1.6147391e-06 -3.2278306e-06 -0.0065460577 0 18310000 -0.0065460604 -0.0065460604 8.6820928e-07 4.1704125e-06 1.5764623e-06 -3.142247e-06 -0.0065460604 0 18310100 -0.0065460631 -0.0065460631 8.4997797e-07 4.0705224e-06 1.5393515e-06 -3.05994e-06 -0.0065460631 0 18310200 -0.0065460657 -0.0065460657 8.3212859e-07 3.9737735e-06 1.5033681e-06 -2.9807558e-06 -0.0065460657 0 18310300 -0.0065460682 -0.0065460682 8.1466003e-07 3.8800542e-06 1.4684744e-06 -2.9045486e-06 -0.0065460682 0 18310400 -0.0065460706 -0.0065460706 7.9757041e-07 3.7892575e-06 1.4346344e-06 -2.8311807e-06 -0.0065460706 0 18310500 -0.006546073 -0.006546073 7.8085715e-07 3.70128e-06 1.4018131e-06 -2.7605217e-06 -0.006546073 0 18310600 -0.0065460753 -0.0065460753 7.6451707e-07 3.6160228e-06 1.3699767e-06 -2.6924483e-06 -0.0065460753 0 18310700 -0.0065460776 -0.0065460776 7.4854643e-07 3.5333905e-06 1.3390925e-06 -2.6268436e-06 -0.0065460776 0 18310800 -0.0065460798 -0.0065460798 7.3294107e-07 3.4532912e-06 1.309129e-06 -2.5635971e-06 -0.0065460798 0 18310900 -0.0065460819 -0.0065460819 7.1769636e-07 3.3756368e-06 1.2800559e-06 -2.5026037e-06 -0.0065460819 0 18311000 -0.006546084 -0.006546084 7.0280736e-07 3.3003424e-06 1.2518438e-06 -2.4437641e-06 -0.006546084 0 18311100 -0.0065460861 -0.0065460861 6.882688e-07 3.2273262e-06 1.2244642e-06 -2.386984e-06 -0.0065460861 0 18311200 -0.0065460881 -0.0065460881 6.7407514e-07 3.1565096e-06 1.1978897e-06 -2.3321739e-06 -0.0065460881 0 18311300 -0.00654609 -0.00654609 6.6022067e-07 3.0878169e-06 1.172094e-06 -2.2792489e-06 -0.00654609 0 18311400 -0.006546092 -0.006546092 6.4669943e-07 3.0211753e-06 1.1470513e-06 -2.2281283e-06 -0.006546092 0 18311500 -0.0065460938 -0.0065460938 6.3350535e-07 2.9565145e-06 1.1227372e-06 -2.1787356e-06 -0.0065460938 0 18311600 -0.0065460957 -0.0065460957 6.2063224e-07 2.8937671e-06 1.0991276e-06 -2.1309981e-06 -0.0065460957 0 18311700 -0.0065460975 -0.0065460975 6.080738e-07 2.8328681e-06 1.0761997e-06 -2.0848464e-06 -0.0065460975 0 18311800 -0.0065460992 -0.0065460992 5.9582368e-07 2.7737548e-06 1.0539311e-06 -2.0402149e-06 -0.0065460992 0 18311900 -0.006546101 -0.006546101 5.8387547e-07 2.7163668e-06 1.0323005e-06 -1.9970409e-06 -0.006546101 0 18312000 -0.0065461027 -0.0065461027 5.7222278e-07 2.6606462e-06 1.0112871e-06 -1.955265e-06 -0.0065461027 0 18312100 -0.0065461043 -0.0065461043 5.6085914e-07 2.6065369e-06 9.9087083e-07 -1.9148303e-06 -0.0065461043 0 18312200 -0.006546106 -0.006546106 5.4977815e-07 2.5539851e-06 9.7103246e-07 -1.8756831e-06 -0.006546106 0 18312300 -0.0065461076 -0.0065461076 5.3897343e-07 2.5029387e-06 9.517533e-07 -1.8377717e-06 -0.0065461076 0 18312400 -0.0065461091 -0.0065461091 5.284386e-07 2.4533477e-06 9.3301532e-07 -1.8010472e-06 -0.0065461091 0 18312500 -0.0065461107 -0.0065461107 5.1816735e-07 2.4051639e-06 9.1480111e-07 -1.7654629e-06 -0.0065461107 0 18312600 -0.0065461122 -0.0065461122 5.0815344e-07 2.3583407e-06 8.9709386e-07 -1.7309743e-06 -0.0065461122 0 18312700 -0.0065461137 -0.0065461137 4.9839069e-07 2.3128334e-06 8.7987735e-07 -1.6975387e-06 -0.0065461137 0 18312800 -0.0065461152 -0.0065461152 4.8887298e-07 2.2685988e-06 8.6313589e-07 -1.6651157e-06 -0.0065461152 0 18312900 -0.0065461166 -0.0065461166 4.7959431e-07 2.2255952e-06 8.4685435e-07 -1.6336666e-06 -0.0065461166 0 18313000 -0.006546118 -0.006546118 4.7054871e-07 2.1837824e-06 8.3101807e-07 -1.6031543e-06 -0.006546118 0 18313100 -0.0065461194 -0.0065461194 4.6173035e-07 2.1431217e-06 8.1561295e-07 -1.5735436e-06 -0.0065461194 0 18313200 -0.0065461208 -0.0065461208 4.5313348e-07 2.1035758e-06 8.0062533e-07 -1.5448007e-06 -0.0065461208 0 18313300 -0.0065461222 -0.0065461222 4.4475246e-07 2.0651087e-06 7.8604203e-07 -1.5168933e-06 -0.0065461222 0 18313400 -0.0065461235 -0.0065461235 4.3658174e-07 2.0276856e-06 7.7185033e-07 -1.4897907e-06 -0.0065461235 0 18313500 -0.0065461248 -0.0065461248 4.2861587e-07 1.9912729e-06 7.580379e-07 -1.4634632e-06 -0.0065461248 0 18313600 -0.0065461261 -0.0065461261 4.2084953e-07 1.9558384e-06 7.4459287e-07 -1.4378827e-06 -0.0065461261 0 18313700 -0.0065461274 -0.0065461274 4.132775e-07 1.921351e-06 7.3150376e-07 -1.4130222e-06 -0.0065461274 0 18313800 -0.0065461287 -0.0065461287 4.0589466e-07 1.8877804e-06 7.1875945e-07 -1.3888558e-06 -0.0065461287 0 18313900 -0.0065461299 -0.0065461299 3.9869602e-07 1.8550976e-06 7.0634926e-07 -1.3653588e-06 -0.0065461299 0 18314000 -0.0065461312 -0.0065461312 3.9167668e-07 1.8232746e-06 6.9426281e-07 -1.3425074e-06 -0.0065461312 0 18314100 -0.0065461324 -0.0065461324 3.8483185e-07 1.7922844e-06 6.8249008e-07 -1.3202789e-06 -0.0065461324 0 18314200 -0.0065461336 -0.0065461336 3.7815687e-07 1.7621008e-06 6.7102141e-07 -1.2986516e-06 -0.0065461336 0 18314300 -0.0065461347 -0.0065461347 3.7164719e-07 1.7326986e-06 6.5984744e-07 -1.2776045e-06 -0.0065461347 0 18314400 -0.0065461359 -0.0065461359 3.6529833e-07 1.7040535e-06 6.4895915e-07 -1.2571176e-06 -0.0065461359 0 18314500 -0.0065461371 -0.0065461371 3.5910598e-07 1.6761419e-06 6.383478e-07 -1.2371718e-06 -0.0065461371 0 18314600 -0.0065461382 -0.0065461382 3.5306589e-07 1.6489413e-06 6.2800495e-07 -1.2177486e-06 -0.0065461382 0 18314700 -0.0065461393 -0.0065461393 3.4717392e-07 1.6224296e-06 6.1792243e-07 -1.1988302e-06 -0.0065461393 0 18314800 -0.0065461404 -0.0065461404 3.4142606e-07 1.5965857e-06 6.0809237e-07 -1.1803999e-06 -0.0065461404 0 18314900 -0.0065461415 -0.0065461415 3.3581838e-07 1.5713892e-06 5.9850712e-07 -1.1624412e-06 -0.0065461415 0 18315000 -0.0065461426 -0.0065461426 3.3034705e-07 1.5468202e-06 5.8915934e-07 -1.1449384e-06 -0.0065461426 0 18315100 -0.0065461437 -0.0065461437 3.2500836e-07 1.5228598e-06 5.8004188e-07 -1.1278766e-06 -0.0065461437 0 18315200 -0.0065461447 -0.0065461447 3.1979868e-07 1.4994895e-06 5.7114784e-07 -1.1112413e-06 -0.0065461447 0 18315300 -0.0065461458 -0.0065461458 3.1471449e-07 1.4766914e-06 5.6247058e-07 -1.0950185e-06 -0.0065461458 0 18315400 -0.0065461468 -0.0065461468 3.0975234e-07 1.4544484e-06 5.5400362e-07 -1.079195e-06 -0.0065461468 0 18315500 -0.0065461478 -0.0065461478 3.049089e-07 1.4327438e-06 5.4574076e-07 -1.0637579e-06 -0.0065461478 0 18315600 -0.0065461488 -0.0065461488 3.0018093e-07 1.4115616e-06 5.3767596e-07 -1.0486948e-06 -0.0065461488 0 18315700 -0.0065461498 -0.0065461498 2.9556524e-07 1.3908862e-06 5.2980337e-07 -1.0339939e-06 -0.0065461498 0 18315800 -0.0065461508 -0.0065461508 2.9105878e-07 1.3707026e-06 5.2211737e-07 -1.0196437e-06 -0.0065461508 0 18315900 -0.0065461518 -0.0065461518 2.8665854e-07 1.3509963e-06 5.1461248e-07 -1.0056331e-06 -0.0065461518 0 18316000 -0.0065461528 -0.0065461528 2.8236164e-07 1.3317531e-06 5.0728345e-07 -9.9195168e-07 -0.0065461528 0 18316100 -0.0065461537 -0.0065461537 2.7816523e-07 1.3129597e-06 5.0012516e-07 -9.7858912e-07 -0.0065461537 0 18316200 -0.0065461547 -0.0065461547 2.7406657e-07 1.2946027e-06 4.9313266e-07 -9.6553563e-07 -0.0065461547 0 18316300 -0.0065461556 -0.0065461556 2.7006299e-07 1.2766695e-06 4.8630117e-07 -9.5278173e-07 -0.0065461556 0 18316400 -0.0065461566 -0.0065461566 2.6615188e-07 1.2591479e-06 4.7962605e-07 -9.4031828e-07 -0.0065461566 0 18316500 -0.0065461575 -0.0065461575 2.6233073e-07 1.2420259e-06 4.7310283e-07 -9.2813652e-07 -0.0065461575 0 18316600 -0.0065461584 -0.0065461584 2.585971e-07 1.225292e-06 4.667272e-07 -9.1622792e-07 -0.0065461584 0 18316700 -0.0065461593 -0.0065461593 2.5494859e-07 1.2089352e-06 4.6049492e-07 -9.0458434e-07 -0.0065461593 0 18316800 -0.0065461602 -0.0065461602 2.513829e-07 1.1929447e-06 4.5440195e-07 -8.931979e-07 -0.0065461602 0 18316900 -0.0065461611 -0.0065461611 2.4789778e-07 1.17731e-06 4.4844435e-07 -8.82061e-07 -0.0065461611 0 18317000 -0.0065461619 -0.0065461619 2.4449103e-07 1.1620211e-06 4.4261832e-07 -8.711663e-07 -0.0065461619 0 18317100 -0.0065461628 -0.0065461628 2.4116055e-07 1.1470682e-06 4.3692017e-07 -8.6050669e-07 -0.0065461628 0 18317200 -0.0065461637 -0.0065461637 2.3790428e-07 1.1324419e-06 4.3134632e-07 -8.5007536e-07 -0.0065461637 0 18317300 -0.0065461645 -0.0065461645 2.3472021e-07 1.118133e-06 4.2589332e-07 -8.3986574e-07 -0.0065461645 0 18317400 -0.0065461654 -0.0065461654 2.3160639e-07 1.1041328e-06 4.2055783e-07 -8.2987145e-07 -0.0065461654 0 18317500 -0.0065461662 -0.0065461662 2.2856095e-07 1.0904326e-06 4.1533659e-07 -8.2008633e-07 -0.0065461662 0 18317600 -0.006546167 -0.006546167 2.2558205e-07 1.0770241e-06 4.1022647e-07 -8.1050447e-07 -0.006546167 0 18317637 -0.0065461673 -0.0065461673 2.2449635e-07 1.0721353e-06 4.0836326e-07 -8.0700954e-07 -0.0065461673 0 Loop time of 43.8139 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654595469411 -0.00654616731874 -0.00654616732695 Force two-norm initial, final = 3.30356e-05 2.86565e-06 Force max component initial, final = 3.08993e-05 6.76454e-07 Final line search alpha, max atom move = 1 6.76454e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.739 | 39.739 | 39.739 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.011 | 1.011 | 1.011 | 0.0 | 2.31 Output | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.05 Modify | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.07 Other | | 3.009 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18317637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18317637 -0.0065442057 -0.0065442057 0.002774388 -0.0019213365 0.0010852789 0.0091592215 -0.0065442057 0 18317700 -0.0065442122 -0.0065442122 1.7290465e-06 -5.1574984e-05 1.4209737e-05 4.2552386e-05 -0.0065442122 0 18317800 -0.0065442166 -0.0065442166 1.2470365e-06 6.3412279e-06 2.1846672e-06 -4.7847856e-06 -0.0065442166 0 18317900 -0.0065442208 -0.0065442208 1.2215733e-06 6.2718435e-06 2.0428812e-06 -4.6500047e-06 -0.0065442208 0 18318000 -0.0065442248 -0.0065442248 1.1964307e-06 6.1037767e-06 1.9896289e-06 -4.5041135e-06 -0.0065442248 0 18318100 -0.0065442286 -0.0065442286 1.1716061e-06 5.9410882e-06 1.9383033e-06 -4.3645731e-06 -0.0065442286 0 18318200 -0.0065442323 -0.0065442323 1.1471223e-06 5.7838347e-06 1.8885854e-06 -4.2310532e-06 -0.0065442323 0 18318300 -0.0065442359 -0.0065442359 1.1229984e-06 5.6318148e-06 1.8404217e-06 -4.1032412e-06 -0.0065442359 0 18318400 -0.0065442394 -0.0065442394 1.0992511e-06 5.4848348e-06 1.7937614e-06 -3.9808428e-06 -0.0065442394 0 18318500 -0.0065442427 -0.0065442427 1.0758941e-06 5.3427086e-06 1.7485551e-06 -3.8635814e-06 -0.0065442427 0 18318600 -0.0065442459 -0.0065442459 1.0529388e-06 5.2052578e-06 1.7047548e-06 -3.7511962e-06 -0.0065442459 0 18318700 -0.006544249 -0.006544249 1.0303944e-06 5.0723107e-06 1.6623145e-06 -3.6434418e-06 -0.006544249 0 18318800 -0.006544252 -0.006544252 1.0082684e-06 4.9437029e-06 1.6211891e-06 -3.5400869e-06 -0.006544252 0 18318900 -0.0065442549 -0.0065442549 9.8656605e-07 4.8192762e-06 1.5813355e-06 -3.4409135e-06 -0.0065442549 0 18319000 -0.0065442577 -0.0065442577 9.6529145e-07 4.6988787e-06 1.5427116e-06 -3.3457159e-06 -0.0065442577 0 18319100 -0.0065442604 -0.0065442604 9.4444704e-07 4.5823645e-06 1.5052768e-06 -3.2543002e-06 -0.0065442604 0 18319200 -0.0065442631 -0.0065442631 9.2403405e-07 4.4695934e-06 1.468992e-06 -3.1664832e-06 -0.0065442631 0 18319300 -0.0065442656 -0.0065442656 9.0405254e-07 4.3604309e-06 1.433819e-06 -3.0820923e-06 -0.0065442656 0 18319400 -0.0065442681 -0.0065442681 8.8450151e-07 4.2547473e-06 1.3997213e-06 -3.0009641e-06 -0.0065442681 0 18319500 -0.0065442705 -0.0065442705 8.653791e-07 4.1524184e-06 1.3666633e-06 -2.9229444e-06 -0.0065442705 0 18319600 -0.0065442729 -0.0065442729 8.4668258e-07 4.0533244e-06 1.3346107e-06 -2.8478873e-06 -0.0065442729 0 18319700 -0.0065442752 -0.0065442752 8.2840854e-07 3.9573504e-06 1.3035303e-06 -2.7756551e-06 -0.0065442752 0 18319800 -0.0065442774 -0.0065442774 8.1055289e-07 3.8643859e-06 1.27339e-06 -2.7061173e-06 -0.0065442774 0 18319900 -0.0065442796 -0.0065442796 7.9311102e-07 3.7743245e-06 1.2441589e-06 -2.6391503e-06 -0.0065442796 0 18320000 -0.0065442817 -0.0065442817 7.7607779e-07 3.687064e-06 1.2158069e-06 -2.5746375e-06 -0.0065442817 0 18320100 -0.0065442838 -0.0065442838 7.5944766e-07 3.6025059e-06 1.1883051e-06 -2.512468e-06 -0.0065442838 0 18320200 -0.0065442858 -0.0065442858 7.4321474e-07 3.5205557e-06 1.1616255e-06 -2.452537e-06 -0.0065442858 0 18320300 -0.0065442878 -0.0065442878 7.2737279e-07 3.4411224e-06 1.1357411e-06 -2.3947451e-06 -0.0065442878 0 18320400 -0.0065442897 -0.0065442897 7.1191533e-07 3.3641183e-06 1.1106257e-06 -2.338998e-06 -0.0065442897 0 18320500 -0.0065442916 -0.0065442916 6.9683565e-07 3.2894592e-06 1.0862542e-06 -2.2852064e-06 -0.0065442916 0 18320600 -0.0065442934 -0.0065442934 6.8212687e-07 3.2170639e-06 1.062602e-06 -2.2332853e-06 -0.0065442934 0 18320700 -0.0065442952 -0.0065442952 6.6778193e-07 3.1468544e-06 1.0396457e-06 -2.1831543e-06 -0.0065442952 0 18320800 -0.006544297 -0.006544297 6.5379373e-07 3.0787555e-06 1.0173625e-06 -2.1347368e-06 -0.006544297 0 18320900 -0.0065442988 -0.0065442988 6.4015499e-07 3.0126948e-06 9.9573029e-07 -2.0879601e-06 -0.0065442988 0 18321000 -0.0065443005 -0.0065443005 6.2685846e-07 2.9486027e-06 9.7472797e-07 -2.0427553e-06 -0.0065443005 0 18321100 -0.0065443021 -0.0065443021 6.1389681e-07 2.886412e-06 9.5433495e-07 -1.9990565e-06 -0.0065443021 0 18321200 -0.0065443038 -0.0065443038 6.0126272e-07 2.8260582e-06 9.3453143e-07 -1.9568015e-06 -0.0065443038 0 18321300 -0.0065443054 -0.0065443054 5.8894885e-07 2.7674791e-06 9.1529822e-07 -1.9159307e-06 -0.0065443054 0 18321400 -0.0065443069 -0.0065443069 5.7694792e-07 2.7106146e-06 8.9661685e-07 -1.8763877e-06 -0.0065443069 0 18321500 -0.0065443085 -0.0065443085 5.6525266e-07 2.6554071e-06 8.7846942e-07 -1.8381185e-06 -0.0065443085 0 18321600 -0.00654431 -0.00654431 5.5385589e-07 2.6018009e-06 8.6083869e-07 -1.8010719e-06 -0.00654431 0 18321700 -0.0065443115 -0.0065443115 5.4275044e-07 2.5497424e-06 8.4370797e-07 -1.7651991e-06 -0.0065443115 0 18321800 -0.006544313 -0.006544313 5.3192927e-07 2.4991801e-06 8.2706115e-07 -1.7304534e-06 -0.006544313 0 18321900 -0.0065443144 -0.0065443144 5.2138539e-07 2.450064e-06 8.1088268e-07 -1.6967905e-06 -0.0065443144 0 18322000 -0.0065443159 -0.0065443159 5.111119e-07 2.4023463e-06 7.951575e-07 -1.6641681e-06 -0.0065443159 0 18322100 -0.0065443173 -0.0065443173 5.0110204e-07 2.3559807e-06 7.7987111e-07 -1.6325457e-06 -0.0065443173 0 18322200 -0.0065443186 -0.0065443186 4.9134912e-07 2.3109226e-06 7.6500948e-07 -1.6018847e-06 -0.0065443186 0 18322300 -0.00654432 -0.00654432 4.8184656e-07 2.2671291e-06 7.5055903e-07 -1.5721485e-06 -0.00654432 0 18322400 -0.0065443214 -0.0065443214 4.7258792e-07 2.2245588e-06 7.3650671e-07 -1.5433017e-06 -0.0065443214 0 18322500 -0.0065443227 -0.0065443227 4.6356684e-07 2.1831716e-06 7.2283984e-07 -1.5153109e-06 -0.0065443227 0 18322600 -0.006544324 -0.006544324 4.5477713e-07 2.1429291e-06 7.0954622e-07 -1.4881439e-06 -0.006544324 0 18322700 -0.0065443253 -0.0065443253 4.4621267e-07 2.1037941e-06 6.9661402e-07 -1.4617701e-06 -0.0065443253 0 18322800 -0.0065443265 -0.0065443265 4.3786751e-07 2.0657308e-06 6.8403184e-07 -1.4361601e-06 -0.0065443265 0 18322900 -0.0065443278 -0.0065443278 4.297358e-07 2.0287046e-06 6.7178869e-07 -1.4112858e-06 -0.0065443278 0 18323000 -0.006544329 -0.006544329 4.2181182e-07 1.9926821e-06 6.5987388e-07 -1.3871205e-06 -0.006544329 0 18323100 -0.0065443302 -0.0065443302 4.1408999e-07 1.9576312e-06 6.4827713e-07 -1.3636384e-06 -0.0065443302 0 18323200 -0.0065443314 -0.0065443314 4.0656484e-07 1.9235209e-06 6.369885e-07 -1.3408149e-06 -0.0065443314 0 18323300 -0.0065443326 -0.0065443326 3.9923104e-07 1.8903212e-06 6.2599839e-07 -1.3186265e-06 -0.0065443326 0 18323400 -0.0065443338 -0.0065443338 3.9208338e-07 1.8580032e-06 6.152975e-07 -1.2970505e-06 -0.0065443338 0 18323500 -0.006544335 -0.006544335 3.8511679e-07 1.8265389e-06 6.0487687e-07 -1.2760654e-06 -0.006544335 0 18323600 -0.0065443361 -0.0065443361 3.7832628e-07 1.7959015e-06 5.9472782e-07 -1.2556505e-06 -0.0065443361 0 18323700 -0.0065443372 -0.0065443372 3.7170705e-07 1.766065e-06 5.8484197e-07 -1.2357858e-06 -0.0065443372 0 18323800 -0.0065443384 -0.0065443384 3.6525436e-07 1.7370043e-06 5.7521121e-07 -1.2164524e-06 -0.0065443384 0 18323900 -0.0065443395 -0.0065443395 3.5896363e-07 1.7086951e-06 5.6582772e-07 -1.1976319e-06 -0.0065443395 0 18324000 -0.0065443406 -0.0065443406 3.5283038e-07 1.681114e-06 5.5668393e-07 -1.1793068e-06 -0.0065443406 0 18324100 -0.0065443416 -0.0065443416 3.4685024e-07 1.6542385e-06 5.4777251e-07 -1.1614603e-06 -0.0065443416 0 18324200 -0.0065443427 -0.0065443427 3.4101899e-07 1.6280467e-06 5.390864e-07 -1.1440762e-06 -0.0065443427 0 18324300 -0.0065443438 -0.0065443438 3.3533249e-07 1.6025176e-06 5.3061876e-07 -1.1271389e-06 -0.0065443438 0 18324400 -0.0065443448 -0.0065443448 3.2978671e-07 1.5776309e-06 5.2236296e-07 -1.1106337e-06 -0.0065443448 0 18324431 -0.0065443451 -0.0065443451 3.2814982e-07 1.5702871e-06 5.1992657e-07 -1.1057642e-06 -0.0065443451 0 Loop time of 29.7464 on 1 procs for 6794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654420567715 -0.00654434513613 -0.00654434513613 Force two-norm initial, final = 2.5834e-05 3.22272e-06 Force max component initial, final = 2.42267e-05 7.41702e-07 Final line search alpha, max atom move = 0.5 3.70851e-07 Iterations, force evaluations = 6794 6795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.608 | 26.608 | 26.608 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96915 | 0.96915 | 0.96915 | 0.0 | 3.26 Output | 0.038921 | 0.038921 | 0.038921 | 0.0 | 0.13 Modify | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.08 Other | | 2.106 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18324431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18324431 -0.0065425571 -0.0065425571 0.0025777023 -0.00090124467 0.0011022132 0.0075321384 -0.0065425571 0 18324500 -0.0065425619 -0.0065425619 1.331291e-06 -2.1622608e-05 6.6657168e-06 1.8950764e-05 -0.0065425619 0 18324600 -0.0065425654 -0.0065425654 1.1164784e-06 5.5737165e-06 1.7186169e-06 -3.9428982e-06 -0.0065425654 0 18324700 -0.0065425687 -0.0065425687 1.0925549e-06 5.4787767e-06 1.6371967e-06 -3.8383086e-06 -0.0065425687 0 18324800 -0.0065425719 -0.0065425719 1.0690869e-06 5.3402638e-06 1.5967641e-06 -3.7297674e-06 -0.0065425719 0 18324900 -0.006542575 -0.006542575 1.0460714e-06 5.2061414e-06 1.5576947e-06 -3.6256218e-06 -0.006542575 0 18325000 -0.0065425781 -0.0065425781 1.0235125e-06 5.0763677e-06 1.5198261e-06 -3.5256562e-06 -0.0065425781 0 18325100 -0.006542581 -0.006542581 1.0014123e-06 4.9507849e-06 1.4831185e-06 -3.4296664e-06 -0.006542581 0 18325200 -0.0065425838 -0.0065425838 9.797718e-07 4.8292412e-06 1.4475338e-06 -3.3374596e-06 -0.0065425838 0 18325300 -0.0065425866 -0.0065425866 9.5859068e-07 4.7115907e-06 1.4130353e-06 -3.2488539e-06 -0.0065425866 0 18325400 -0.0065425893 -0.0065425893 9.3786765e-07 4.5976932e-06 1.3795872e-06 -3.1636774e-06 -0.0065425893 0 18325500 -0.0065425919 -0.0065425919 9.1760044e-07 4.487414e-06 1.3471551e-06 -3.0817678e-06 -0.0065425919 0 18325600 -0.0065425944 -0.0065425944 8.9778593e-07 4.3806238e-06 1.3157056e-06 -3.0029716e-06 -0.0065425944 0 18325700 -0.0065425969 -0.0065425969 8.7842025e-07 4.2771981e-06 1.2852064e-06 -2.9271437e-06 -0.0065425969 0 18325800 -0.0065425993 -0.0065425993 8.5949892e-07 4.1770173e-06 1.2556263e-06 -2.8541469e-06 -0.0065425993 0 18325900 -0.0065426017 -0.0065426017 8.4101685e-07 4.0799664e-06 1.2269353e-06 -2.7838512e-06 -0.0065426017 0 18326000 -0.006542604 -0.006542604 8.2296843e-07 3.985935e-06 1.199104e-06 -2.7161337e-06 -0.006542604 0 18326100 -0.0065426062 -0.0065426062 8.0534767e-07 3.8948165e-06 1.1721044e-06 -2.6508779e-06 -0.0065426062 0 18326200 -0.0065426084 -0.0065426084 7.8814814e-07 3.8065088e-06 1.1459091e-06 -2.5879736e-06 -0.0065426084 0 18326300 -0.0065426105 -0.0065426105 7.7136316e-07 3.7209136e-06 1.1204919e-06 -2.5273161e-06 -0.0065426105 0 18326400 -0.0065426126 -0.0065426126 7.5498574e-07 3.6379362e-06 1.0958273e-06 -2.4688062e-06 -0.0065426126 0 18326500 -0.0065426147 -0.0065426147 7.3900869e-07 3.5574856e-06 1.0718906e-06 -2.4123501e-06 -0.0065426147 0 18326600 -0.0065426167 -0.0065426167 7.2342461e-07 3.4794741e-06 1.0486581e-06 -2.3578583e-06 -0.0065426167 0 18326700 -0.0065426187 -0.0065426187 7.0822599e-07 3.4038175e-06 1.0261068e-06 -2.3052463e-06 -0.0065426187 0 18326800 -0.0065426206 -0.0065426206 6.9340519e-07 3.3304346e-06 1.0042145e-06 -2.2544335e-06 -0.0065426206 0 18326900 -0.0065426225 -0.0065426225 6.7895449e-07 3.2592473e-06 9.829597e-07 -2.2053436e-06 -0.0065426225 0 18327000 -0.0065426243 -0.0065426243 6.6486613e-07 3.1901805e-06 9.6232176e-07 -2.1579039e-06 -0.0065426243 0 18327100 -0.0065426261 -0.0065426261 6.511323e-07 3.1231617e-06 9.4228059e-07 -2.1120454e-06 -0.0065426261 0 18327200 -0.0065426279 -0.0065426279 6.3774521e-07 3.0581213e-06 9.2281686e-07 -2.0677026e-06 -0.0065426279 0 18327300 -0.0065426297 -0.0065426297 6.2469708e-07 2.9949922e-06 9.0391185e-07 -2.0248128e-06 -0.0065426297 0 18327400 -0.0065426314 -0.0065426314 6.1198014e-07 2.9337096e-06 8.8554751e-07 -1.9833167e-06 -0.0065426314 0 18327500 -0.0065426331 -0.0065426331 5.9958668e-07 2.8742114e-06 8.6770636e-07 -1.9431577e-06 -0.0065426331 0 18327600 -0.0065426347 -0.0065426347 5.8750905e-07 2.8164375e-06 8.5037156e-07 -1.9042819e-06 -0.0065426347 0 18327700 -0.0065426364 -0.0065426364 5.7573968e-07 2.7603302e-06 8.3352681e-07 -1.8666379e-06 -0.0065426364 0 18327800 -0.006542638 -0.006542638 5.6427108e-07 2.7058338e-06 8.1715637e-07 -1.8301769e-06 -0.006542638 0 18327900 -0.0065426396 -0.0065426396 5.5309584e-07 2.6528946e-06 8.0124502e-07 -1.7948521e-06 -0.0065426396 0 18328000 -0.0065426411 -0.0065426411 5.4220666e-07 2.6014611e-06 7.8577808e-07 -1.7606192e-06 -0.0065426411 0 18328100 -0.0065426427 -0.0065426427 5.3159636e-07 2.5514833e-06 7.7074134e-07 -1.7274355e-06 -0.0065426427 0 18328200 -0.0065426442 -0.0065426442 5.2125786e-07 2.5029132e-06 7.5612112e-07 -1.6952607e-06 -0.0065426442 0 18328300 -0.0065426457 -0.0065426457 5.1118419e-07 2.4557045e-06 7.4190412e-07 -1.6640561e-06 -0.0065426457 0 18328400 -0.0065426471 -0.0065426471 5.0136853e-07 2.4098127e-06 7.2807758e-07 -1.6337847e-06 -0.0065426471 0 18328500 -0.0065426486 -0.0065426486 4.9180415e-07 2.3651947e-06 7.146291e-07 -1.6044113e-06 -0.0065426486 0 18328600 -0.00654265 -0.00654265 4.8248449e-07 2.3218089e-06 7.0154673e-07 -1.5759022e-06 -0.00654265 0 18328700 -0.0065426514 -0.0065426514 4.7340311e-07 2.2796154e-06 6.8881895e-07 -1.5482251e-06 -0.0065426514 0 18328800 -0.0065426528 -0.0065426528 4.6455366e-07 2.2385757e-06 6.7643455e-07 -1.5213492e-06 -0.0065426528 0 18328900 -0.0065426542 -0.0065426542 4.5593e-07 2.1986524e-06 6.643828e-07 -1.4952452e-06 -0.0065426542 0 18329000 -0.0065426555 -0.0065426555 4.4752607e-07 2.1598096e-06 6.5265324e-07 -1.4698847e-06 -0.0065426555 0 18329100 -0.0065426569 -0.0065426569 4.3933597e-07 2.1220129e-06 6.4123583e-07 -1.4452408e-06 -0.0065426569 0 18329200 -0.0065426582 -0.0065426582 4.313539e-07 2.0852286e-06 6.3012082e-07 -1.4212877e-06 -0.0065426582 0 18329300 -0.0065426595 -0.0065426595 4.2357424e-07 2.0494246e-06 6.192988e-07 -1.3980007e-06 -0.0065426595 0 18329400 -0.0065426608 -0.0065426608 4.1599149e-07 2.0145698e-06 6.0876069e-07 -1.375356e-06 -0.0065426608 0 18329500 -0.0065426621 -0.0065426621 4.0860026e-07 1.9806341e-06 5.9849771e-07 -1.353331e-06 -0.0065426621 0 18329600 -0.0065426633 -0.0065426633 4.0139533e-07 1.9475886e-06 5.8850135e-07 -1.3319039e-06 -0.0065426633 0 18329700 -0.0065426646 -0.0065426646 3.9437159e-07 1.9154052e-06 5.7876344e-07 -1.3110539e-06 -0.0065426646 0 18329800 -0.0065426658 -0.0065426658 3.8752404e-07 1.8840571e-06 5.6927602e-07 -1.290761e-06 -0.0065426658 0 18329900 -0.006542667 -0.006542667 3.8084786e-07 1.853518e-06 5.6003141e-07 -1.2710059e-06 -0.006542667 0 18330000 -0.0065426682 -0.0065426682 3.7433828e-07 1.8237629e-06 5.5102221e-07 -1.2517703e-06 -0.0065426682 0 18330100 -0.0065426694 -0.0065426694 3.6799074e-07 1.7947675e-06 5.4224128e-07 -1.2330365e-06 -0.0065426694 0 18330200 -0.0065426706 -0.0065426706 3.6180072e-07 1.7665081e-06 5.3368164e-07 -1.2147876e-06 -0.0065426706 0 18330300 -0.0065426718 -0.0065426718 3.5576388e-07 1.7389623e-06 5.2533661e-07 -1.1970073e-06 -0.0065426718 0 18330400 -0.0065426729 -0.0065426729 3.4987597e-07 1.7121081e-06 5.1719974e-07 -1.1796799e-06 -0.0065426729 0 18330500 -0.006542674 -0.006542674 3.4413285e-07 1.6859243e-06 5.0926473e-07 -1.1627905e-06 -0.006542674 0 18330600 -0.0065426752 -0.0065426752 3.3853051e-07 1.6603905e-06 5.0152553e-07 -1.1463245e-06 -0.0065426752 0 18330700 -0.0065426763 -0.0065426763 3.3306502e-07 1.635487e-06 4.9397629e-07 -1.1302682e-06 -0.0065426763 0 18330800 -0.0065426774 -0.0065426774 3.2773262e-07 1.6111947e-06 4.8661135e-07 -1.1146082e-06 -0.0065426774 0 18330900 -0.0065426785 -0.0065426785 3.2252957e-07 1.5874952e-06 4.7942521e-07 -1.0993317e-06 -0.0065426785 0 18331000 -0.0065426796 -0.0065426796 3.174523e-07 1.5643706e-06 4.7241259e-07 -1.0844263e-06 -0.0065426796 0 18331100 -0.0065426807 -0.0065426807 3.1249732e-07 1.5418038e-06 4.6556835e-07 -1.0698802e-06 -0.0065426807 0 18331200 -0.0065426817 -0.0065426817 3.0766122e-07 1.5197781e-06 4.5888754e-07 -1.0556819e-06 -0.0065426817 0 18331300 -0.0065426828 -0.0065426828 3.0294071e-07 1.4982774e-06 4.5236535e-07 -1.0418206e-06 -0.0065426828 0 18331400 -0.0065426838 -0.0065426838 2.9833259e-07 1.4772861e-06 4.4599714e-07 -1.0282855e-06 -0.0065426838 0 18331500 -0.0065426849 -0.0065426849 2.9383374e-07 1.4567893e-06 4.3977845e-07 -1.0150666e-06 -0.0065426849 0 18331600 -0.0065426859 -0.0065426859 2.8944114e-07 1.4367724e-06 4.3370488e-07 -1.0021539e-06 -0.0065426859 0 18331700 -0.0065426869 -0.0065426869 2.8515185e-07 1.4172214e-06 4.2777227e-07 -9.8953812e-07 -0.0065426869 0 18331800 -0.0065426879 -0.0065426879 2.8096301e-07 1.3981226e-06 4.2197652e-07 -9.772101e-07 -0.0065426879 0 18331900 -0.0065426889 -0.0065426889 2.7687185e-07 1.3794629e-06 4.1631371e-07 -9.6516107e-07 -0.0065426889 0 18332000 -0.0065426899 -0.0065426899 2.7287569e-07 1.3612296e-06 4.1078003e-07 -9.5338258e-07 -0.0065426899 0 18332100 -0.0065426909 -0.0065426909 2.689719e-07 1.3434104e-06 4.0537177e-07 -9.4186648e-07 -0.0065426909 0 18332200 -0.0065426919 -0.0065426919 2.6515794e-07 1.3259934e-06 4.0008538e-07 -9.3060491e-07 -0.0065426919 0 18332300 -0.0065426929 -0.0065426929 2.6143137e-07 1.308967e-06 3.9491739e-07 -9.1959028e-07 -0.0065426929 0 18332400 -0.0065426938 -0.0065426938 2.5778976e-07 1.2923201e-06 3.8986445e-07 -9.0881531e-07 -0.0065426938 0 18332500 -0.0065426948 -0.0065426948 2.5423081e-07 1.276042e-06 3.8492331e-07 -8.9827292e-07 -0.0065426948 0 18332600 -0.0065426957 -0.0065426957 2.5075227e-07 1.2601222e-06 3.8009087e-07 -8.879563e-07 -0.0065426957 0 18332700 -0.0065426967 -0.0065426967 2.4735192e-07 1.2445506e-06 3.7536405e-07 -8.7785892e-07 -0.0065426967 0 18332800 -0.0065426976 -0.0065426976 2.4402767e-07 1.2293175e-06 3.7073992e-07 -8.6797439e-07 -0.0065426976 0 18332900 -0.0065426985 -0.0065426985 2.4077743e-07 1.2144133e-06 3.6621563e-07 -8.5829663e-07 -0.0065426985 0 18333000 -0.0065426994 -0.0065426994 2.375992e-07 1.1998289e-06 3.6178842e-07 -8.488197e-07 -0.0065426994 0 18333100 -0.0065427003 -0.0065427003 2.3449105e-07 1.1855554e-06 3.5745561e-07 -8.3953789e-07 -0.0065427003 0 18333200 -0.0065427012 -0.0065427012 2.3145106e-07 1.1715843e-06 3.5321461e-07 -8.3044572e-07 -0.0065427012 0 18333300 -0.0065427021 -0.0065427021 2.2847742e-07 1.1579072e-06 3.4906292e-07 -8.2153782e-07 -0.0065427021 0 18333400 -0.006542703 -0.006542703 2.2556835e-07 1.144516e-06 3.4499809e-07 -8.1280905e-07 -0.006542703 0 18333500 -0.0065427039 -0.0065427039 2.2272212e-07 1.131403e-06 3.4101778e-07 -8.0425447e-07 -0.0065427039 0 18333600 -0.0065427048 -0.0065427048 2.1993704e-07 1.1185606e-06 3.371197e-07 -7.9586922e-07 -0.0065427048 0 18333700 -0.0065427057 -0.0065427057 2.1721149e-07 1.1059815e-06 3.3330163e-07 -7.8764867e-07 -0.0065427057 0 18333800 -0.0065427065 -0.0065427065 2.145439e-07 1.0936586e-06 3.2956144e-07 -7.7958833e-07 -0.0065427065 0 18333900 -0.0065427074 -0.0065427074 2.1193271e-07 1.0815849e-06 3.2589704e-07 -7.7168384e-07 -0.0065427074 0 18334000 -0.0065427082 -0.0065427082 2.0937645e-07 1.0697539e-06 3.2230642e-07 -7.6393098e-07 -0.0065427082 0 18334100 -0.0065427091 -0.0065427091 2.0687366e-07 1.0581591e-06 3.1878761e-07 -7.5632572e-07 -0.0065427091 0 18334200 -0.0065427099 -0.0065427099 2.0442295e-07 1.0467942e-06 3.1533873e-07 -7.4886408e-07 -0.0065427099 0 18334300 -0.0065427107 -0.0065427107 2.0202294e-07 1.0356531e-06 3.1195794e-07 -7.4154227e-07 -0.0065427107 0 18334400 -0.0065427116 -0.0065427116 1.9967232e-07 1.0247301e-06 3.0864346e-07 -7.3435659e-07 -0.0065427116 0 18334431 -0.0065427118 -0.0065427118 1.9895346e-07 1.0213873e-06 3.0762917e-07 -7.3215612e-07 -0.0065427118 0 Loop time of 43.5022 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654255711024 -0.00654271180602 -0.00654271181423 Force two-norm initial, final = 2.11578e-05 2.86463e-06 Force max component initial, final = 1.9927e-05 6.27405e-07 Final line search alpha, max atom move = 1 6.27405e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.019 | 39.019 | 39.019 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90018 | 0.90018 | 0.90018 | 0.0 | 2.07 Output | 0.019771 | 0.019771 | 0.019771 | 0.0 | 0.05 Modify | 0.088272 | 0.088272 | 0.088272 | 0.0 | 0.20 Other | | 3.475 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18334431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18334431 -0.0065421446 -0.0065421446 0.00081319623 -0.00079451676 3.7110435e-05 0.003196995 -0.0065421446 0 18334500 -0.0065421461 -0.0065421461 7.3174162e-07 -9.0313856e-06 2.0848155e-06 9.1417949e-06 -0.0065421461 0 18334600 -0.0065421475 -0.0065421475 6.4817944e-07 2.9592363e-06 8.8192299e-07 -1.896621e-06 -0.0065421475 0 18334700 -0.0065421489 -0.0065421489 6.3383252e-07 2.9122534e-06 8.4667093e-07 -1.8574267e-06 -0.0065421489 0 18334800 -0.0065421503 -0.0065421503 6.1986095e-07 2.8472376e-06 8.2788891e-07 -1.8155436e-06 -0.0065421503 0 18334900 -0.0065421516 -0.0065421516 6.0625379e-07 2.7841674e-06 8.0971558e-07 -1.7751216e-06 -0.0065421516 0 18335000 -0.006542153 -0.006542153 5.9300298e-07 2.7230245e-06 7.9208303e-07 -1.7360987e-06 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-0.0065422299 1.3937607e-07 7.2117189e-07 2.084579e-07 -5.1150159e-07 -0.0065422299 0 18344300 -0.0065422305 -0.0065422305 1.3801311e-07 7.1495931e-07 2.0664131e-07 -5.0756128e-07 -0.0065422305 0 18344400 -0.0065422311 -0.0065422311 1.3667635e-07 7.0885675e-07 2.0485712e-07 -5.0368481e-07 -0.0065422311 0 18344431 -0.0065422312 -0.0065422312 1.3626718e-07 7.0698688e-07 2.0431048e-07 -5.0249582e-07 -0.0065422312 0 Loop time of 43.5749 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654214456728 -0.00654223123263 -0.00654223123849 Force two-norm initial, final = 9.53426e-06 2.41933e-06 Force max component initial, final = 8.45959e-06 4.82662e-07 Final line search alpha, max atom move = 1 4.82662e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.32 Output | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.05 Modify | 0.031256 | 0.031256 | 0.031256 | 0.0 | 0.07 Other | | 3.085 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18344431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18344431 -0.0065423964 -0.0065423964 -0.00024466541 -0.00037704721 -7.5088615e-05 -0.00028186039 -0.0065423964 0 18344500 -0.0065423968 -0.0065423968 1.5919158e-07 -1.6902876e-06 2.9749866e-06 -8.0712424e-07 -0.0065423968 0 18344600 -0.0065423974 -0.0065423974 1.707443e-07 8.280307e-07 2.4684665e-07 -5.6264444e-07 -0.0065423974 0 18344700 -0.006542398 -0.006542398 1.6821999e-07 8.2464265e-07 2.3626092e-07 -5.5624361e-07 -0.006542398 0 18344800 -0.0065423986 -0.0065423986 1.6575738e-07 8.1429107e-07 2.3322511e-07 -5.5024404e-07 -0.0065423986 0 18344900 -0.0065423991 -0.0065423991 1.6335946e-07 8.0418024e-07 2.3028624e-07 -5.4438811e-07 -0.0065423991 0 18345000 -0.0065423997 -0.0065423997 1.6102426e-07 7.9432229e-07 2.2742112e-07 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9.7369129e-08 5.1675418e-07 1.4696691e-07 -3.716137e-07 -0.0065424227 0 18349700 -0.0065424231 -0.0065424231 9.6579156e-08 5.1311507e-07 1.4591759e-07 -3.692952e-07 -0.0065424231 0 18349800 -0.0065424236 -0.0065424236 9.5804309e-08 5.0953777e-07 1.4488633e-07 -3.6701117e-07 -0.0065424236 0 18349900 -0.006542424 -0.006542424 9.5044176e-08 5.0602067e-07 1.4387264e-07 -3.6476079e-07 -0.006542424 0 18350000 -0.0065424245 -0.0065424245 9.4298378e-08 5.0256224e-07 1.428761e-07 -3.625432e-07 -0.0065424245 0 18350100 -0.0065424249 -0.0065424249 9.3566517e-08 4.9916092e-07 1.4189624e-07 -3.6035762e-07 -0.0065424249 0 18350200 -0.0065424254 -0.0065424254 9.284821e-08 4.9581526e-07 1.4093263e-07 -3.5820327e-07 -0.0065424254 0 18350300 -0.0065424258 -0.0065424258 9.2143114e-08 4.9252386e-07 1.3998487e-07 -3.5607939e-07 -0.0065424258 0 18350400 -0.0065424262 -0.0065424262 9.1450877e-08 4.8928533e-07 1.3905255e-07 -3.5398524e-07 -0.0065424262 0 18350500 -0.0065424267 -0.0065424267 9.0771144e-08 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1.3049796e-07 -3.3453443e-07 -0.0065424305 0 18351500 -0.0065424309 -0.0065424309 8.4594527e-08 4.567967e-07 1.2971207e-07 -3.327252e-07 -0.0065424309 0 18351600 -0.0065424313 -0.0065424313 8.4032809e-08 4.5409927e-07 1.2893766e-07 -3.309385e-07 -0.0065424313 0 18351700 -0.0065424317 -0.0065424317 8.3480248e-08 4.5144017e-07 1.2817441e-07 -3.2917383e-07 -0.0065424317 0 18351800 -0.0065424321 -0.0065424321 8.293662e-08 4.488185e-07 1.2742208e-07 -3.2743072e-07 -0.0065424321 0 18351900 -0.0065424325 -0.0065424325 8.2401716e-08 4.4623342e-07 1.2668043e-07 -3.257087e-07 -0.0065424325 0 18352000 -0.0065424329 -0.0065424329 8.1875302e-08 4.4368405e-07 1.2594917e-07 -3.2400732e-07 -0.0065424329 0 18352100 -0.0065424333 -0.0065424333 8.1357188e-08 4.4116959e-07 1.252281e-07 -3.2232613e-07 -0.0065424333 0 18352200 -0.0065424337 -0.0065424337 8.084716e-08 4.3868923e-07 1.2451697e-07 -3.2066472e-07 -0.0065424337 0 18352300 -0.0065424341 -0.0065424341 8.0345023e-08 4.362422e-07 1.2381554e-07 -3.1902267e-07 -0.0065424341 0 18352400 -0.0065424345 -0.0065424345 7.9850578e-08 4.3382773e-07 1.2312359e-07 -3.1739959e-07 -0.0065424345 0 18352500 -0.0065424349 -0.0065424349 7.9363669e-08 4.3144512e-07 1.2244094e-07 -3.1579505e-07 -0.0065424349 0 18352600 -0.0065424353 -0.0065424353 7.8884101e-08 4.2909363e-07 1.2176735e-07 -3.1420868e-07 -0.0065424353 0 18352700 -0.0065424357 -0.0065424357 7.8411684e-08 4.2677259e-07 1.2110263e-07 -3.1264016e-07 -0.0065424357 0 18352800 -0.0065424361 -0.0065424361 7.7946265e-08 4.2448132e-07 1.2044657e-07 -3.1108909e-07 -0.0065424361 0 18352900 -0.0065424365 -0.0065424365 7.7487679e-08 4.2221917e-07 1.1979899e-07 -3.0955512e-07 -0.0065424365 0 18353000 -0.0065424369 -0.0065424369 7.7035765e-08 4.1998551e-07 1.191597e-07 -3.0803792e-07 -0.0065424369 0 18353100 -0.0065424373 -0.0065424373 7.6590372e-08 4.1777972e-07 1.1852854e-07 -3.0653714e-07 -0.0065424373 0 18353200 -0.0065424377 -0.0065424377 7.615133e-08 4.1560119e-07 1.1790529e-07 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-0.0065424411 0 18354200 -0.0065424415 -0.0065424415 7.2080929e-08 3.9519576e-07 1.1207423e-07 -2.910272e-07 -0.0065424415 0 18354300 -0.0065424419 -0.0065424419 7.1703123e-08 3.932822e-07 1.1152803e-07 -2.8970085e-07 -0.0065424419 0 18354400 -0.0065424422 -0.0065424422 7.1330174e-08 3.9138989e-07 1.10988e-07 -2.8838736e-07 -0.0065424422 0 18354431 -0.0065424424 -0.0065424424 7.1215542e-08 3.9080754e-07 1.1082183e-07 -2.8798275e-07 -0.0065424424 0 Loop time of 44.3848 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654239644467 -0.00654244234632 -0.00654244235002 Force two-norm initial, final = 2.71445e-06 1.9215e-06 Force max component initial, final = 9.9778e-07 3.75262e-07 Final line search alpha, max atom move = 1 3.75262e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.824 | 39.824 | 39.824 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0203 | 1.0203 | 1.0203 | 0.0 | 2.30 Output | 0.064749 | 0.064749 | 0.064749 | 0.0 | 0.15 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.28 Other | | 3.351 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18354431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18354431 -0.0065428643 -0.0065428643 -0.00060375916 0.00057342435 4.998237e-05 -0.0024346842 -0.0065428643 0 18354500 -0.0065428648 -0.0065428648 -3.7218039e-07 7.3736291e-06 -2.1271739e-07 -8.2774529e-06 -0.0065428648 0 18354600 -0.0065428653 -0.0065428653 -3.1194355e-07 -9.4289894e-07 -3.0960981e-07 3.166781e-07 -0.0065428653 0 18354700 -0.0065428657 -0.0065428657 -3.0138335e-07 -9.2156836e-07 -2.8945852e-07 3.0687684e-07 -0.0065428657 0 18354800 -0.0065428661 -0.0065428661 -2.9118271e-07 -8.8843451e-07 -2.7912669e-07 2.9401305e-07 -0.0065428661 0 18354900 -0.0065428665 -0.0065428665 -2.8132608e-07 -8.5630974e-07 -2.6915349e-07 2.8148499e-07 -0.0065428665 0 18355000 -0.0065428669 -0.0065428669 -2.7180062e-07 -8.2519208e-07 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-0.0065428915 -0.0065428915 4.6538997e-09 9.6385002e-08 2.5813104e-08 -1.0823641e-07 -0.0065428915 0 18364100 -0.0065428917 -0.0065428917 5.252745e-09 9.8259246e-08 2.6404071e-08 -1.0890508e-07 -0.0065428917 0 18364200 -0.0065428919 -0.0065428919 5.8350357e-09 1.0007609e-07 2.6977361e-08 -1.0954834e-07 -0.0065428919 0 18364300 -0.0065428921 -0.0065428921 6.4012418e-09 1.0183719e-07 2.7533475e-08 -1.1016694e-07 -0.0065428921 0 18364400 -0.0065428924 -0.0065428924 6.9518275e-09 1.0354414e-07 2.8072919e-08 -1.1076157e-07 -0.0065428924 0 18364431 -0.0065428924 -0.0065428924 7.1194025e-09 1.0406254e-07 2.8236826e-08 -1.1094116e-07 -0.0065428924 0 Loop time of 43.9427 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654286425849 -0.00654289243155 -0.00654289243373 Force two-norm initial, final = 6.94739e-06 1.47738e-06 Force max component initial, final = 6.44286e-06 2.83916e-07 Final line search alpha, max atom move = 1 2.83916e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0972 | 1.0972 | 1.0972 | 0.0 | 2.50 Output | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.05 Modify | 0.088458 | 0.088458 | 0.088458 | 0.0 | 0.20 Other | | 3.444 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18364431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18364431 -0.0065439913 -0.0065439913 -0.0015885861 0.001035771 -0.00060981581 -0.0051917136 -0.0065439913 0 18364500 -0.0065439931 -0.0065439931 -1.002952e-06 1.9212119e-05 -6.1245591e-06 -1.6096416e-05 -0.0065439931 0 18364600 -0.006543994 -0.006543994 -8.6589954e-07 -2.5855414e-06 -9.2266481e-07 9.1050754e-07 -0.006543994 0 18364700 -0.0065439949 -0.0065439949 -8.3989073e-07 -2.5534396e-06 -8.6373788e-07 8.9750531e-07 -0.0065439949 0 18364800 -0.0065439957 -0.0065439957 -8.1478248e-07 -2.4829465e-06 -8.3947597e-07 8.7807497e-07 -0.0065439957 0 18364900 -0.0065439965 -0.0065439965 -7.9054435e-07 -2.4144086e-06 -8.1604835e-07 8.5882391e-07 -0.0065439965 0 18365000 -0.0065439973 -0.0065439973 -7.6714131e-07 -2.3478679e-06 -7.9332783e-07 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6.7940028e-07 -0.0065440028 0 18366000 -0.0065440033 -0.0065440033 -5.7239345e-07 -1.7798527e-06 -6.002971e-07 6.6296942e-07 -0.0065440033 0 18366100 -0.0065440038 -0.0065440038 -5.5627409e-07 -1.7316636e-06 -5.8399256e-07 6.4683386e-07 -0.0065440038 0 18366200 -0.0065440043 -0.0065440043 -5.406751e-07 -1.6848555e-06 -5.6816536e-07 6.3099554e-07 -0.0065440043 0 18366300 -0.0065440047 -0.0065440047 -5.2557714e-07 -1.6393867e-06 -5.5280038e-07 6.1545565e-07 -0.0065440047 0 18366400 -0.0065440052 -0.0065440052 -5.1096174e-07 -1.5952169e-06 -5.3788303e-07 6.0021471e-07 -0.0065440052 0 18366500 -0.0065440056 -0.0065440056 -4.9681116e-07 -1.5523069e-06 -5.2339921e-07 5.852726e-07 -0.0065440056 0 18366600 -0.006544006 -0.006544006 -4.8310845e-07 -1.5106188e-06 -5.0933528e-07 5.7062869e-07 -0.006544006 0 18366700 -0.0065440064 -0.0065440064 -4.6983736e-07 -1.4701158e-06 -4.9567811e-07 5.5628178e-07 -0.0065440064 0 18366800 -0.0065440068 -0.0065440068 -4.5698232e-07 -1.4307623e-06 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-0.006544021 -0.006544021 -7.6976664e-08 -2.1738717e-07 -7.5416669e-08 6.1873844e-08 -0.006544021 0 18374100 -0.0065440211 -0.0065440211 -7.5243614e-08 -2.116975e-07 -7.3505314e-08 5.9471974e-08 -0.0065440211 0 18374200 -0.0065440212 -0.0065440212 -7.3551201e-08 -2.0614192e-07 -7.163869e-08 5.7127012e-08 -0.0065440212 0 18374300 -0.0065440213 -0.0065440213 -7.1898338e-08 -2.0071686e-07 -6.9815603e-08 5.4837449e-08 -0.0065440213 0 18374400 -0.0065440215 -0.0065440215 -7.0283942e-08 -1.9541883e-07 -6.803491e-08 5.2601914e-08 -0.0065440215 0 18374431 -0.0065440215 -0.0065440215 -6.9791133e-08 -1.9380171e-07 -6.7491329e-08 5.1919644e-08 -0.0065440215 0 Loop time of 43.9947 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654399128567 -0.00654402149783 -0.00654402149907 Force two-norm initial, final = 1.44416e-05 1.11429e-06 Force max component initial, final = 1.37382e-05 2.14832e-07 Final line search alpha, max atom move = 1 2.14832e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0278 | 1.0278 | 1.0278 | 0.0 | 2.34 Output | 0.023899 | 0.023899 | 0.023899 | 0.0 | 0.05 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.28 Other | | 3.3 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18374431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18374431 -0.0065456339 -0.0065456339 -0.0023270472 0.0015421244 -0.00088788558 -0.0076353804 -0.0065456339 0 18374500 -0.0065456379 -0.0065456379 -1.6020369e-06 2.8684641e-05 -9.2904482e-06 -2.4200304e-05 -0.0065456379 0 18374600 -0.0065456398 -0.0065456398 -1.4024008e-06 -3.8044552e-06 -1.5381438e-06 1.1353966e-06 -0.0065456398 0 18374700 -0.0065456417 -0.0065456417 -1.3613977e-06 -3.7674739e-06 -1.4490412e-06 1.1323219e-06 -0.0065456417 0 18374800 -0.0065456434 -0.0065456434 -1.3218529e-06 -3.6725652e-06 -1.4115674e-06 1.1185739e-06 -0.0065456434 0 18374900 -0.0065456451 -0.0065456451 -1.2837123e-06 -3.5801393e-06 -1.3753379e-06 1.1043403e-06 -0.0065456451 0 18375000 -0.0065456467 -0.0065456467 -1.2469168e-06 -3.4902762e-06 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-0.0065456864 -1.6336086e-07 -4.9343175e-07 -1.8960947e-07 1.9295865e-07 -0.0065456864 0 18384100 -0.0065456865 -0.0065456865 -1.6051588e-07 -4.8466721e-07 -1.8627525e-07 1.8939481e-07 -0.0065456865 0 18384200 -0.0065456867 -0.0065456867 -1.5773411e-07 -4.7609484e-07 -1.8301382e-07 1.8590632e-07 -0.0065456867 0 18384300 -0.0065456868 -0.0065456868 -1.5501387e-07 -4.6770973e-07 -1.798233e-07 1.8249143e-07 -0.0065456868 0 18384400 -0.0065456869 -0.0065456869 -1.523535e-07 -4.5950704e-07 -1.7670186e-07 1.791484e-07 -0.0065456869 0 18384431 -0.0065456869 -0.0065456869 -1.515407e-07 -4.5700052e-07 -1.7574798e-07 1.7812639e-07 -0.0065456869 0 Loop time of 43.8529 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654563393226 -0.00654568692223 -0.00654568692335 Force two-norm initial, final = 2.1235e-05 1.05709e-06 Force max component initial, final = 2.02021e-05 1.69858e-07 Final line search alpha, max atom move = 1 1.69858e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.508 | 39.508 | 39.508 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75801 | 0.75801 | 0.75801 | 0.0 | 1.73 Output | 0.04028 | 0.04028 | 0.04028 | 0.0 | 0.09 Modify | 0.088469 | 0.088469 | 0.088469 | 0.0 | 0.20 Other | | 3.458 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18384431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18384431 -0.0065476579 -0.0065476579 -0.0028238016 0.0023331887 -0.0010948379 -0.0097097556 -0.0065476579 0 18384500 -0.0065476646 -0.0065476646 -2.1189367e-06 4.0567067e-05 -1.4686285e-05 -3.2237592e-05 -0.0065476646 0 18384600 -0.0065476679 -0.0065476679 -1.8757895e-06 -4.4713135e-06 -2.1785549e-06 1.0225e-06 -0.0065476679 0 18384700 -0.0065476711 -0.0065476711 -1.8217289e-06 -4.4495647e-06 -2.0541485e-06 1.0385266e-06 -0.0065476711 0 18384800 -0.0065476741 -0.0065476741 -1.7696246e-06 -4.3441549e-06 -2.003997e-06 1.0392779e-06 -0.0065476741 0 18384900 -0.006547677 -0.006547677 -1.7194023e-06 -4.2413353e-06 -1.9554735e-06 1.0386019e-06 -0.006547677 0 18385000 -0.0065476798 -0.0065476798 -1.6709807e-06 -4.1412518e-06 -1.9083141e-06 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-2.4841991e-07 -6.9614714e-07 -3.1948396e-07 2.7037137e-07 -0.0065477514 0 18394100 -0.0065477516 -0.0065477516 -2.4457993e-07 -6.8544378e-07 -3.1460392e-07 2.6630791e-07 -0.0065477516 0 18394200 -0.0065477518 -0.0065477518 -2.4082225e-07 -6.749653e-07 -3.0982605e-07 2.6232459e-07 -0.0065477518 0 18394300 -0.006547752 -0.006547752 -2.3714474e-07 -6.6470611e-07 -3.0514781e-07 2.584197e-07 -0.006547752 0 18394400 -0.0065477522 -0.0065477522 -2.3354527e-07 -6.5466071e-07 -3.0056668e-07 2.5459158e-07 -0.0065477522 0 18394431 -0.0065477522 -0.0065477522 -2.3244498e-07 -6.5158923e-07 -2.991659e-07 2.5342018e-07 -0.0065477522 0 Loop time of 43.8581 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654765786453 -0.0065477522235 -0.00654775222544 Force two-norm initial, final = 2.72348e-05 1.39062e-06 Force max component initial, final = 2.5686e-05 3.2429e-07 Final line search alpha, max atom move = 1 3.2429e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90471 | 0.90471 | 0.90471 | 0.0 | 2.06 Output | 0.040198 | 0.040198 | 0.040198 | 0.0 | 0.09 Modify | 0.051664 | 0.051664 | 0.051664 | 0.0 | 0.12 Other | | 3.261 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18394431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18394431 -0.0065502351 -0.0065502351 -0.0035366338 0.0023310542 -0.0013820648 -0.011558891 -0.0065502351 0 18394500 -0.0065502447 -0.0065502447 -2.5833417e-06 4.6079042e-05 -1.5127868e-05 -3.87012e-05 -0.0065502447 0 18394600 -0.0065502498 -0.0065502498 -2.2903801e-06 -4.650179e-06 -2.8683214e-06 6.4736014e-07 -0.0065502498 0 18394700 -0.0065502546 -0.0065502546 -2.2248706e-06 -4.6383812e-06 -2.7243981e-06 6.8816758e-07 -0.0065502546 0 18394800 -0.0065502593 -0.0065502593 -2.1617813e-06 -4.5335264e-06 -2.661097e-06 7.092794e-07 -0.0065502593 0 18394900 -0.0065502638 -0.0065502638 -2.1010067e-06 -4.4311391e-06 -2.5997489e-06 7.2786796e-07 -0.0065502638 0 18395000 -0.006550268 -0.006550268 -2.0424446e-06 -4.3313917e-06 -2.5400622e-06 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-8.5659736e-07 -2.0452069e-06 -1.1784501e-06 6.5386491e-07 -0.0065504079 0 18398700 -0.0065504091 -0.0065504091 -8.3870586e-07 -1.9970535e-06 -1.1626898e-06 6.4362574e-07 -0.0065504091 0 18398800 -0.0065504103 -0.0065504103 -8.2131715e-07 -1.958523e-06 -1.140265e-06 6.3483663e-07 -0.0065504103 0 18398900 -0.0065504114 -0.0065504114 -8.0441366e-07 -1.920945e-06 -1.1183668e-06 6.2607081e-07 -0.0065504114 0 18399000 -0.0065504125 -0.0065504125 -7.8797901e-07 -1.8842725e-06 -1.097002e-06 6.1733751e-07 -0.0065504125 0 18399100 -0.0065504136 -0.0065504136 -7.7199746e-07 -1.8484818e-06 -1.0761562e-06 6.0864564e-07 -0.0065504136 0 18399200 -0.0065504146 -0.0065504146 -7.5645387e-07 -1.8135494e-06 -1.0558155e-06 6.0000332e-07 -0.0065504146 0 18399300 -0.0065504156 -0.0065504156 -7.4133375e-07 -1.779453e-06 -1.0359662e-06 5.9141789e-07 -0.0065504156 0 18399400 -0.0065504166 -0.0065504166 -7.2662313e-07 -1.7461704e-06 -1.016595e-06 5.8289606e-07 -0.0065504166 0 18399500 -0.0065504176 -0.0065504176 -7.1230856e-07 -1.7136804e-06 -9.9768916e-07 5.7444385e-07 -0.0065504176 0 18399600 -0.0065504185 -0.0065504185 -6.9837716e-07 -1.6819621e-06 -9.7923609e-07 5.660667e-07 -0.0065504185 0 18399700 -0.0065504194 -0.0065504194 -6.848165e-07 -1.6509953e-06 -9.612237e-07 5.577695e-07 -0.0065504194 0 18399800 -0.0065504203 -0.0065504203 -6.7161465e-07 -1.6207604e-06 -9.4364019e-07 5.4955658e-07 -0.0065504203 0 18399900 -0.0065504212 -0.0065504212 -6.5876011e-07 -1.5912381e-06 -9.2647409e-07 5.4143186e-07 -0.0065504212 0 18400000 -0.0065504221 -0.0065504221 -6.4624182e-07 -1.5624099e-06 -9.0971429e-07 5.3339876e-07 -0.0065504221 0 18400100 -0.0065504808 -0.0065504808 -3.3405422e-06 -1.2524222e-05 -2.0720271e-06 4.5746225e-06 -0.0065504808 0 18400200 -0.0065504816 -0.0065504816 -6.2910143e-07 -1.5399183e-06 -8.7545206e-07 5.2806609e-07 -0.0065504816 0 18400300 -0.0065504825 -0.0065504825 -6.1733918e-07 -1.4976268e-06 -8.7169454e-07 5.1730377e-07 -0.0065504825 0 18400400 -0.0065504832 -0.0065504832 -6.0587986e-07 -1.4709297e-06 -8.5624709e-07 5.0953718e-07 -0.0065504832 0 18400500 -0.006550484 -0.006550484 -5.9471329e-07 -1.4448907e-06 -8.4112456e-07 5.0187543e-07 -0.006550484 0 18400600 -0.0065504848 -0.0065504848 -5.838304e-07 -1.4194558e-06 -8.2635435e-07 4.9431898e-07 -0.0065504848 0 18400700 -0.0065504855 -0.0065504855 -5.7322245e-07 -1.3946091e-06 -8.1192727e-07 4.8686901e-07 -0.0065504855 0 18400800 -0.0065504862 -0.0065504862 -5.6288102e-07 -1.3703353e-06 -7.9783427e-07 4.7952653e-07 -0.0065504862 0 18400900 -0.006550487 -0.006550487 -5.5279798e-07 -1.3466196e-06 -7.8406658e-07 4.7229225e-07 -0.006550487 0 18401000 -0.0065504877 -0.0065504877 -5.429655e-07 -1.3234476e-06 -7.7061564e-07 4.6516671e-07 -0.0065504877 0 18401100 -0.0065504883 -0.0065504883 -5.3337603e-07 -1.3008051e-06 -7.5747316e-07 4.5815021e-07 -0.0065504883 0 18401200 -0.006550489 -0.006550489 -5.2402226e-07 -1.2786786e-06 -7.4463107e-07 4.5124289e-07 -0.006550489 0 18401300 -0.0065504897 -0.0065504897 -5.1489716e-07 -1.2570547e-06 -7.3208153e-07 4.4444474e-07 -0.0065504897 0 18401400 -0.0065504903 -0.0065504903 -5.0599395e-07 -1.2359205e-06 -7.1981692e-07 4.3775556e-07 -0.0065504903 0 18401500 -0.0065504909 -0.0065504909 -4.9730604e-07 -1.2152633e-06 -7.0782981e-07 4.3117503e-07 -0.0065504909 0 18401600 -0.0065504916 -0.0065504916 -4.8882712e-07 -1.1950711e-06 -6.9611301e-07 4.247027e-07 -0.0065504916 0 18401700 -0.0065504922 -0.0065504922 -4.8055105e-07 -1.1753317e-06 -6.846595e-07 4.1833802e-07 -0.0065504922 0 18401800 -0.0065504928 -0.0065504928 -4.7247194e-07 -1.1560336e-06 -6.7346249e-07 4.1208029e-07 -0.0065504928 0 18401900 -0.0065504933 -0.0065504933 -4.6458409e-07 -1.1371657e-06 -6.6251535e-07 4.0592875e-07 -0.0065504933 0 18402000 -0.0065504939 -0.0065504939 -4.5688194e-07 -1.1187167e-06 -6.5181163e-07 3.9988255e-07 -0.0065504939 0 18402100 -0.0065504945 -0.0065504945 -4.4936018e-07 -1.1006762e-06 -6.4134509e-07 3.9394074e-07 -0.0065504945 0 18402200 -0.006550495 -0.006550495 -4.4201367e-07 -1.0830337e-06 -6.3110963e-07 3.8810231e-07 -0.006550495 0 18402300 -0.0065504956 -0.0065504956 -4.3483739e-07 -1.065779e-06 -6.2109933e-07 3.8236621e-07 -0.0065504956 0 18402400 -0.0065504961 -0.0065504961 -4.2782654e-07 -1.0489025e-06 -6.1130844e-07 3.7673129e-07 -0.0065504961 0 18402500 -0.0065504966 -0.0065504966 -4.2097646e-07 -1.0323944e-06 -6.0173136e-07 3.7119637e-07 -0.0065504966 0 18402600 -0.0065504971 -0.0065504971 -4.1428261e-07 -1.0162455e-06 -5.9236264e-07 3.6576026e-07 -0.0065504971 0 18402700 -0.0065504977 -0.0065504977 -4.0774066e-07 -1.0004466e-06 -5.83197e-07 3.6042167e-07 -0.0065504977 0 18402800 -0.0065504981 -0.0065504981 -4.0134637e-07 -9.8498913e-07 -5.7422928e-07 3.5517931e-07 -0.0065504981 0 18402900 -0.0065504986 -0.0065504986 -3.9509564e-07 -9.6986431e-07 -5.6545447e-07 3.5003188e-07 -0.0065504986 0 18403000 -0.0065504991 -0.0065504991 -3.8898453e-07 -9.5506387e-07 -5.5686772e-07 3.4497799e-07 -0.0065504991 0 18403100 -0.0065504996 -0.0065504996 -3.830092e-07 -9.4057965e-07 -5.4846426e-07 3.4001632e-07 -0.0065504996 0 18403200 -0.0065505001 -0.0065505001 -3.7716595e-07 -9.2640378e-07 -5.4023952e-07 3.3514544e-07 -0.0065505001 0 18403300 -0.0065505005 -0.0065505005 -3.7145117e-07 -9.1252853e-07 -5.3218897e-07 3.3036399e-07 -0.0065505005 0 18403400 -0.006550501 -0.006550501 -3.658614e-07 -8.9894642e-07 -5.2430829e-07 3.2567052e-07 -0.006550501 0 18403500 -0.0065505014 -0.0065505014 -3.6039325e-07 -8.8565018e-07 -5.1659323e-07 3.2106365e-07 -0.0065505014 0 18403600 -0.0065505019 -0.0065505019 -3.5504347e-07 -8.7263271e-07 -5.0903964e-07 3.1654194e-07 -0.0065505019 0 18403700 -0.0065505023 -0.0065505023 -3.4980888e-07 -8.5988709e-07 -5.0164353e-07 3.1210398e-07 -0.0065505023 0 18403800 -0.0065505027 -0.0065505027 -3.4468642e-07 -8.4740663e-07 -4.9440099e-07 3.0774835e-07 -0.0065505027 0 18403900 -0.0065505031 -0.0065505031 -3.3967313e-07 -8.3518478e-07 -4.8730822e-07 3.0347361e-07 -0.0065505031 0 18404000 -0.0065505035 -0.0065505035 -3.347661e-07 -8.2321517e-07 -4.8036151e-07 2.9927837e-07 -0.0065505035 0 18404100 -0.0065505039 -0.0065505039 -3.2996256e-07 -8.1149161e-07 -4.7355727e-07 2.9516119e-07 -0.0065505039 0 18404200 -0.0065505043 -0.0065505043 -3.2525979e-07 -8.0000808e-07 -4.66892e-07 2.9112069e-07 -0.0065505043 0 18404300 -0.0065505047 -0.0065505047 -3.2065516e-07 -7.887587e-07 -4.6036229e-07 2.8715549e-07 -0.0065505047 0 18404400 -0.0065505051 -0.0065505051 -3.1614613e-07 -7.7773776e-07 -4.5396481e-07 2.8326418e-07 -0.0065505051 0 18404431 -0.0065505052 -0.0065505052 -3.1476735e-07 -7.7436678e-07 -4.5200795e-07 2.8207267e-07 -0.0065505052 0 Loop time of 43.9282 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655023509367 -0.00655050523124 -0.00655050523507 Force two-norm initial, final = 3.22447e-05 1.95615e-06 Force max component initial, final = 3.05707e-05 4.88873e-07 Final line search alpha, max atom move = 1 4.88873e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.58 | 39.58 | 39.58 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97093 | 0.97093 | 0.97093 | 0.0 | 2.21 Output | 0.0034583 | 0.0034583 | 0.0034583 | 0.0 | 0.01 Modify | 0.031276 | 0.031276 | 0.031276 | 0.0 | 0.07 Other | | 3.343 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18404431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18404431 -0.0065532987 -0.0065532987 -0.0039369688 0.0026065428 -0.0015997128 -0.012817736 -0.0065532987 0 18404500 -0.0065533109 -0.0065533109 -2.8702991e-06 5.3628261e-05 -1.8132756e-05 -4.4106402e-05 -0.0065533109 0 18404600 -0.0065533177 -0.0065533177 -2.5526759e-06 -4.1868213e-06 -3.5820005e-06 1.1079416e-07 -0.0065533177 0 18404700 -0.0065533242 -0.0065533242 -2.4802675e-06 -4.2032165e-06 -3.4135928e-06 1.760067e-07 -0.0065533242 0 18404800 -0.0065533305 -0.0065533305 -2.4105744e-06 -4.1115025e-06 -3.337795e-06 2.1757433e-07 -0.0065533305 0 18404900 -0.0065533365 -0.0065533365 -2.343468e-06 -4.0218465e-06 -3.2642445e-06 2.5568701e-07 -0.0065533365 0 18405000 -0.0065533423 -0.0065533423 -2.2788332e-06 -3.9344682e-06 -3.1926097e-06 2.9057845e-07 -0.0065533423 0 18405100 -0.0065533479 -0.0065533479 -2.2165604e-06 -3.8493059e-06 -3.1228349e-06 3.2245954e-07 -0.0065533479 0 18405200 -0.0065533532 -0.0065533532 -2.1565459e-06 -3.7662993e-06 -3.0548668e-06 3.5152824e-07 -0.0065533532 0 18405300 -0.0065533583 -0.0065533583 -2.098691e-06 -3.6853896e-06 -2.9886539e-06 3.7797044e-07 -0.0065533583 0 18405400 -0.0065533633 -0.0065533633 -2.042902e-06 -3.6065199e-06 -2.9241465e-06 4.0196058e-07 -0.0065533633 0 18405500 -0.006553368 -0.006553368 -1.9890897e-06 -3.5296351e-06 -2.8612964e-06 4.2366244e-07 -0.006553368 0 18405600 -0.0065533726 -0.0065533726 -1.9371695e-06 -3.4546815e-06 -2.8000568e-06 4.4322967e-07 -0.0065533726 0 18405700 -0.006553377 -0.006553377 -1.887061e-06 -3.381607e-06 -2.7403826e-06 4.6080653e-07 -0.006553377 0 18405800 -0.0065533813 -0.0065533813 -1.8386876e-06 -3.3103612e-06 -2.68223e-06 4.7652832e-07 -0.0065533813 0 18405900 -0.0065533854 -0.0065533854 -1.7919765e-06 -3.240895e-06 -2.6255564e-06 4.90522e-07 -0.0065533854 0 18406000 -0.0065533893 -0.0065533893 -1.7468583e-06 -3.1731607e-06 -2.5703209e-06 5.0290669e-07 -0.0065533893 0 18406100 -0.0065533931 -0.0065533931 -1.7032671e-06 -3.1071121e-06 -2.5164834e-06 5.1379407e-07 -0.0065533931 0 18406200 -0.0065533968 -0.0065533968 -1.6611402e-06 -3.0427041e-06 -2.4640054e-06 5.2328892e-07 -0.0065533968 0 18406300 -0.0065534004 -0.0065534004 -1.6204176e-06 -2.979893e-06 -2.4128494e-06 5.314895e-07 -0.0065534004 0 18406400 -0.0065534038 -0.0065534038 -1.5810425e-06 -2.9186364e-06 -2.3629789e-06 5.384879e-07 -0.0065534038 0 18406500 -0.0065534072 -0.0065534072 -1.5429605e-06 -2.858893e-06 -2.3143588e-06 5.4437044e-07 -0.0065534072 0 18406600 -0.0065534104 -0.0065534104 -1.5061198e-06 -2.8006227e-06 -2.2669549e-06 5.4921806e-07 -0.0065534104 0 18406700 -0.0065534135 -0.0065534135 -1.4704712e-06 -2.7437865e-06 -2.2207338e-06 5.5310658e-07 -0.0065534135 0 18406800 -0.0065534165 -0.0065534165 -1.4359676e-06 -2.6883464e-06 -2.1756635e-06 5.5610704e-07 -0.0065534165 0 18406900 -0.0065534194 -0.0065534194 -1.402564e-06 -2.6342655e-06 -2.1317125e-06 5.5828597e-07 -0.0065534194 0 18407000 -0.0065534223 -0.0065534223 -1.3702177e-06 -2.5815081e-06 -2.0888507e-06 5.597057e-07 -0.0065534223 0 18407100 -0.006553425 -0.006553425 -1.3388877e-06 -2.5300393e-06 -2.0470484e-06 5.6042457e-07 -0.006553425 0 18407200 -0.0065534277 -0.0065534277 -1.308535e-06 -2.4798252e-06 -2.0062771e-06 5.6049718e-07 -0.0065534277 0 18407300 -0.0065534302 -0.0065534302 -1.2791224e-06 -2.4308327e-06 -1.9665091e-06 5.5997466e-07 -0.0065534302 0 18407400 -0.0065534327 -0.0065534327 -1.2506141e-06 -2.3830299e-06 -1.9277172e-06 5.589048e-07 -0.0065534327 0 18407500 -0.0065534352 -0.0065534352 -1.2229762e-06 -2.3363856e-06 -1.8898752e-06 5.5733235e-07 -0.0065534352 0 18407600 -0.0065534375 -0.0065534375 -1.196176e-06 -2.2908693e-06 -1.8529578e-06 5.552991e-07 -0.0065534375 0 18407700 -0.0065534398 -0.0065534398 -1.1701826e-06 -2.2464517e-06 -1.8169402e-06 5.5284414e-07 -0.0065534398 0 18407800 -0.0065534421 -0.0065534421 -1.1449661e-06 -2.2031039e-06 -1.7817984e-06 5.5000401e-07 -0.0065534421 0 18407900 -0.0065534442 -0.0065534442 -1.1204981e-06 -2.1607981e-06 -1.7475089e-06 5.4681281e-07 -0.0065534442 0 18408000 -0.0065534464 -0.0065534464 -1.0967513e-06 -2.1195071e-06 -1.7140492e-06 5.4330241e-07 -0.0065534464 0 18408100 -0.0065534484 -0.0065534484 -1.0736997e-06 -2.0792045e-06 -1.6813971e-06 5.3950255e-07 -0.0065534484 0 18408200 -0.0065534504 -0.0065534504 -1.0513182e-06 -2.0398644e-06 -1.6495312e-06 5.3544096e-07 -0.0065534504 0 18408300 -0.0065534524 -0.0065534524 -1.029583e-06 -2.0014619e-06 -1.6184307e-06 5.3114352e-07 -0.0065534524 0 18408400 -0.0065534543 -0.0065534543 -1.0084713e-06 -1.9639727e-06 -1.5880754e-06 5.2663435e-07 -0.0065534543 0 18408500 -0.0065534561 -0.0065534561 -9.879609e-07 -1.927373e-06 -1.5584456e-06 5.2193592e-07 -0.0065534561 0 18408600 -0.0065534579 -0.0065534579 -9.6803093e-07 -1.8916398e-06 -1.5295221e-06 5.1706916e-07 -0.0065534579 0 18408700 -0.0065534597 -0.0065534597 -9.4866117e-07 -1.8567506e-06 -1.5012864e-06 5.1205356e-07 -0.0065534597 0 18408800 -0.0065534614 -0.0065534614 -9.2983228e-07 -1.8226837e-06 -1.4737204e-06 5.0690723e-07 -0.0065534614 0 18408900 -0.0065534631 -0.0065534631 -9.1152571e-07 -1.7894176e-06 -1.4468065e-06 5.0164701e-07 -0.0065534631 0 18409000 -0.0065534647 -0.0065534647 -8.9372364e-07 -1.7569319e-06 -1.4205276e-06 4.9628857e-07 -0.0065534647 0 18409100 -0.0065534663 -0.0065534663 -8.7640898e-07 -1.7252062e-06 -1.3948671e-06 4.9084642e-07 -0.0065534663 0 18409200 -0.0065534679 -0.0065534679 -8.5956533e-07 -1.6942212e-06 -1.3698088e-06 4.8533404e-07 -0.0065534679 0 18409300 -0.0065534694 -0.0065534694 -8.4317693e-07 -1.6639576e-06 -1.3453371e-06 4.7976393e-07 -0.0065534694 0 18409400 -0.0065534709 -0.0065534709 -8.2722865e-07 -1.6343969e-06 -1.3214366e-06 4.7414764e-07 -0.0065534709 0 18409500 -0.0065534724 -0.0065534724 -8.1170594e-07 -1.6055212e-06 -1.2980925e-06 4.6849589e-07 -0.0065534724 0 18409600 -0.0065534738 -0.0065534738 -7.9659484e-07 -1.5773127e-06 -1.2752904e-06 4.6281857e-07 -0.0065534738 0 18409700 -0.0065534752 -0.0065534752 -7.818819e-07 -1.5497544e-06 -1.2530161e-06 4.5712482e-07 -0.0065534752 0 18409800 -0.0065534766 -0.0065534766 -7.6755421e-07 -1.5228297e-06 -1.231256e-06 4.5142308e-07 -0.0065534766 0 18409900 -0.006553478 -0.006553478 -7.5359937e-07 -1.4965223e-06 -1.2099968e-06 4.4572106e-07 -0.006553478 0 18410000 -0.0065534793 -0.0065534793 -7.400054e-07 -1.4708165e-06 -1.1892256e-06 4.4002596e-07 -0.0065534793 0 18410100 -0.0065534806 -0.0065534806 -7.2676082e-07 -1.4456969e-06 -1.1689298e-06 4.3434431e-07 -0.0065534806 0 18410200 -0.0065534818 -0.0065534818 -7.1385456e-07 -1.4211486e-06 -1.1490972e-06 4.2868214e-07 -0.0065534818 0 18410300 -0.0065534831 -0.0065534831 -7.0127596e-07 -1.3971571e-06 -1.1297158e-06 4.2304494e-07 -0.0065534831 0 18410400 -0.0065534843 -0.0065534843 -6.8901476e-07 -1.373708e-06 -1.110774e-06 4.1743776e-07 -0.0065534843 0 18410500 -0.0065534855 -0.0065534855 -6.770611e-07 -1.3507878e-06 -1.0922607e-06 4.1186518e-07 -0.0065534855 0 18410600 -0.0065534866 -0.0065534866 -6.6540545e-07 -1.328383e-06 -1.0741647e-06 4.0633137e-07 -0.0065534866 0 18410700 -0.0065534878 -0.0065534878 -6.5403864e-07 -1.3064804e-06 -1.0564756e-06 4.0084011e-07 -0.0065534878 0 18410800 -0.0065534889 -0.0065534889 -6.4295183e-07 -1.2850675e-06 -1.0391828e-06 3.9539486e-07 -0.0065534889 0 18410900 -0.00655349 -0.00655349 -6.3213651e-07 -1.2641318e-06 -1.0222763e-06 3.8999866e-07 -0.00655349 0 18411000 -0.0065534911 -0.0065534911 -6.2158445e-07 -1.2436613e-06 -1.0057463e-06 3.8465433e-07 -0.0065534911 0 18411100 -0.0065534922 -0.0065534922 -6.1128773e-07 -1.2236443e-06 -9.8958323e-07 3.7936434e-07 -0.0065534922 0 18411200 -0.0065534932 -0.0065534932 -6.0123872e-07 -1.2040693e-06 -9.7377775e-07 3.7413088e-07 -0.0065534932 0 18411300 -0.0065534943 -0.0065534943 -5.9143004e-07 -1.1849252e-06 -9.5832081e-07 3.6895592e-07 -0.0065534943 0 18411400 -0.0065534953 -0.0065534953 -5.8185458e-07 -1.1662013e-06 -9.4320364e-07 3.638412e-07 -0.0065534953 0 18411500 -0.0065534963 -0.0065534963 -5.7250546e-07 -1.1478869e-06 -9.2841764e-07 3.5878821e-07 -0.0065534963 0 18411600 -0.0065534972 -0.0065534972 -5.6337605e-07 -1.1299719e-06 -9.1395449e-07 3.5379825e-07 -0.0065534972 0 18411700 -0.0065534982 -0.0065534982 -5.5445996e-07 -1.1124463e-06 -8.9980605e-07 3.4887241e-07 -0.0065534982 0 18411800 -0.0065534992 -0.0065534992 -5.4575101e-07 -1.0953002e-06 -8.8596445e-07 3.4401165e-07 -0.0065534992 0 18411900 -0.0065535001 -0.0065535001 -5.372432e-07 -1.0785244e-06 -8.7242198e-07 3.3921673e-07 -0.0065535001 0 18412000 -0.006553501 -0.006553501 -5.2893078e-07 -1.0621095e-06 -8.5917117e-07 3.3448828e-07 -0.006553501 0 18412100 -0.0065535019 -0.0065535019 -5.2080818e-07 -1.0460466e-06 -8.4620473e-07 3.2982679e-07 -0.0065535019 0 18412200 -0.0065535028 -0.0065535028 -5.1286999e-07 -1.030327e-06 -8.3351559e-07 3.2523259e-07 -0.0065535028 0 18412300 -0.0065535037 -0.0065535037 -5.0511101e-07 -1.0149421e-06 -8.2109684e-07 3.2070593e-07 -0.0065535037 0 18412400 -0.0065535045 -0.0065535045 -4.9752618e-07 -9.9988374e-07 -8.0894175e-07 3.1624694e-07 -0.0065535045 0 18412500 -0.0065535054 -0.0065535054 -4.9011067e-07 -9.8514382e-07 -7.9704382e-07 3.1185563e-07 -0.0065535054 0 18412600 -0.0065535062 -0.0065535062 -4.8285974e-07 -9.7071449e-07 -7.8539667e-07 3.0753193e-07 -0.0065535062 0 18412700 -0.006553507 -0.006553507 -4.7576883e-07 -9.5658812e-07 -7.739941e-07 3.0327571e-07 -0.006553507 0 18412800 -0.0065535079 -0.0065535079 -4.6883354e-07 -9.4275724e-07 -7.6283009e-07 2.9908672e-07 -0.0065535079 0 18412900 -0.0065535087 -0.0065535087 -4.6204959e-07 -9.2921465e-07 -7.5189878e-07 2.9496467e-07 -0.0065535087 0 18413000 -0.0065535094 -0.0065535094 -4.5541285e-07 -9.1595327e-07 -7.4119444e-07 2.9090917e-07 -0.0065535094 0 18413100 -0.0065535102 -0.0065535102 -4.4891932e-07 -9.0296625e-07 -7.3071152e-07 2.869198e-07 -0.0065535102 0 18413200 -0.006553511 -0.006553511 -4.4256513e-07 -8.9024688e-07 -7.2044461e-07 2.8299609e-07 -0.006553511 0 18413300 -0.0065535117 -0.0065535117 -4.3634653e-07 -8.7778867e-07 -7.1038842e-07 2.7913751e-07 -0.0065535117 0 18413400 -0.0065535125 -0.0065535125 -4.3025988e-07 -8.6558527e-07 -7.0053784e-07 2.7534346e-07 -0.0065535125 0 18413500 -0.0065535132 -0.0065535132 -4.2430167e-07 -8.5363049e-07 -6.9088786e-07 2.7161335e-07 -0.0065535132 0 18413600 -0.0065535139 -0.0065535139 -4.1846849e-07 -8.4191834e-07 -6.8143362e-07 2.6794651e-07 -0.0065535139 0 18413700 -0.0065535147 -0.0065535147 -4.1275703e-07 -8.3044297e-07 -6.7217039e-07 2.6434226e-07 -0.0065535147 0 18413800 -0.0065535154 -0.0065535154 -4.071641e-07 -8.1919864e-07 -6.6309355e-07 2.607999e-07 -0.0065535154 0 18413900 -0.0065535161 -0.0065535161 -4.0168659e-07 -8.0817982e-07 -6.5419861e-07 2.5731867e-07 -0.0065535161 0 18414000 -0.0065535168 -0.0065535168 -3.9632148e-07 -7.9738109e-07 -6.4548118e-07 2.5389783e-07 -0.0065535168 0 18414100 -0.0065535174 -0.0065535174 -3.9106587e-07 -7.8679719e-07 -6.3693703e-07 2.5053659e-07 -0.0065535174 0 18414200 -0.0065535181 -0.0065535181 -3.8591693e-07 -7.7642297e-07 -6.2856199e-07 2.4723417e-07 -0.0065535181 0 18414300 -0.0065535188 -0.0065535188 -3.8087192e-07 -7.6625345e-07 -6.2035203e-07 2.4398972e-07 -0.0065535188 0 18414400 -0.0065535194 -0.0065535194 -3.7592817e-07 -7.5628376e-07 -6.1230323e-07 2.4080247e-07 -0.0065535194 0 18414431 -0.0065535196 -0.0065535196 -3.7441577e-07 -7.5323298e-07 -6.0984022e-07 2.3982588e-07 -0.0065535196 0 Loop time of 44.0266 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655329868488 -0.00655351961512 -0.00655351962159 Force two-norm initial, final = 3.58542e-05 2.54344e-06 Force max component initial, final = 3.38902e-05 6.35776e-07 Final line search alpha, max atom move = 1 6.35776e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.767 | 39.767 | 39.767 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9593 | 0.9593 | 0.9593 | 0.0 | 2.18 Output | 0.044347 | 0.044347 | 0.044347 | 0.0 | 0.10 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.32 Other | | 3.114 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18414431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18414431 -0.0065563565 -0.0065563565 -0.0039374334 0.0032047305 -0.0017305081 -0.013286523 -0.0065563565 0 18414500 -0.0065563704 -0.0065563704 -2.8945765e-06 6.3163804e-05 -2.4059846e-05 -4.7787688e-05 -0.0065563704 0 18414600 -0.0065563784 -0.0065563784 -2.5826236e-06 -3.0524837e-06 -4.2274333e-06 -4.6795363e-07 -0.0065563784 0 18414700 -0.006556386 -0.006556386 -2.5101952e-06 -3.1149217e-06 -4.0307782e-06 -3.8488556e-07 -0.006556386 0 18414800 -0.0065563934 -0.0065563934 -2.4405153e-06 -3.0482272e-06 -3.9447818e-06 -3.2853681e-07 -0.0065563934 0 18414900 -0.0065564005 -0.0065564005 -2.3734443e-06 -2.9829351e-06 -3.861268e-06 -2.761299e-07 -0.0065564005 0 18415000 -0.0065564074 -0.0065564074 -2.3088652e-06 -2.9193321e-06 -3.7798524e-06 -2.2741115e-07 -0.0065564074 0 18415100 -0.0065564139 -0.0065564139 -2.2466667e-06 -2.85737e-06 -3.7004764e-06 -1.8215377e-07 -0.0065564139 0 18415200 -0.0065564203 -0.0065564203 -2.1867432e-06 -2.7970009e-06 -3.6230843e-06 -1.4014439e-07 -0.0065564203 0 18415300 -0.0065564264 -0.0065564264 -2.1289944e-06 -2.7381791e-06 -3.5476219e-06 -1.0118225e-07 -0.0065564264 0 18415400 -0.0065564323 -0.0065564323 -2.0733251e-06 -2.68086e-06 -3.4740369e-06 -6.5078425e-08 -0.0065564323 0 18415500 -0.006556438 -0.006556438 -2.0196448e-06 -2.6250007e-06 -3.4022784e-06 -3.1655186e-08 -0.006556438 0 18415600 -0.0065564435 -0.0065564435 -1.9678674e-06 -2.5705597e-06 -3.3322971e-06 -7.45351e-10 -0.0065564435 0 18415700 -0.0065564488 -0.0065564488 -1.9179112e-06 -2.5174966e-06 -3.2640453e-06 2.7808368e-08 -0.0065564488 0 18415800 -0.0065564539 -0.0065564539 -1.8696984e-06 -2.4657728e-06 -3.1974764e-06 5.415395e-08 -0.0065564539 0 18415900 -0.0065564589 -0.0065564589 -1.8231551e-06 -2.4153504e-06 -3.1325456e-06 7.8430589e-08 -0.0065564589 0 18416000 -0.0065564637 -0.0065564637 -1.778211e-06 -2.3661932e-06 -3.069209e-06 1.0076917e-07 -0.0065564637 0 18416100 -0.0065564684 -0.0065564684 -1.7347991e-06 -2.3182658e-06 -3.0074242e-06 1.2129283e-07 -0.0065564684 0 18416200 -0.0065564729 -0.0065564729 -1.6928556e-06 -2.2715341e-06 -2.94715e-06 1.4011738e-07 -0.0065564729 0 18416300 -0.0065564772 -0.0065564772 -1.6523199e-06 -2.2259649e-06 -2.8883464e-06 1.573517e-07 -0.0065564772 0 18416400 -0.0065564814 -0.0065564814 -1.6131342e-06 -2.1815263e-06 -2.8309745e-06 1.7309818e-07 -0.0065564814 0 18416500 -0.0065564855 -0.0065564855 -1.5752435e-06 -2.1381871e-06 -2.7749964e-06 1.874531e-07 -0.0065564855 0 18416600 -0.0065564895 -0.0065564895 -1.5385953e-06 -2.0959171e-06 -2.7203756e-06 2.0050697e-07 -0.0065564895 0 18416700 -0.0065564934 -0.0065564934 -1.5031396e-06 -2.0546873e-06 -2.6670763e-06 2.1234488e-07 -0.0065564934 0 18416800 -0.0065564971 -0.0065564971 -1.4688288e-06 -2.0144691e-06 -2.6150639e-06 2.2304679e-07 -0.0065564971 0 18416900 -0.0065565007 -0.0065565007 -1.4356173e-06 -1.9752353e-06 -2.5643046e-06 2.3268788e-07 -0.0065565007 0 18417000 -0.0065565043 -0.0065565043 -1.403462e-06 -1.9369591e-06 -2.5147658e-06 2.4133878e-07 -0.0065565043 0 18417100 -0.0065565077 -0.0065565077 -1.3723214e-06 -1.8996146e-06 -2.4664155e-06 2.4906588e-07 -0.0065565077 0 18417200 -0.006556511 -0.006556511 -1.342156e-06 -1.8631768e-06 -2.4192228e-06 2.5593151e-07 -0.006556511 0 18417300 -0.0065565143 -0.0065565143 -1.3129282e-06 -1.8276213e-06 -2.3731575e-06 2.6199429e-07 -0.0065565143 0 18417400 -0.0065565174 -0.0065565174 -1.2846019e-06 -1.7929244e-06 -2.3281905e-06 2.673092e-07 -0.0065565174 0 18417500 -0.0065565205 -0.0065565205 -1.2571428e-06 -1.7590633e-06 -2.2842931e-06 2.7192794e-07 -0.0065565205 0 18417600 -0.0065565235 -0.0065565235 -1.2305181e-06 -1.7260155e-06 -2.2414377e-06 2.7589903e-07 -0.0065565235 0 18417700 -0.0065565264 -0.0065565264 -1.2046964e-06 -1.6937596e-06 -2.1995975e-06 2.7926799e-07 -0.0065565264 0 18417800 -0.0065565293 -0.0065565293 -1.1796476e-06 -1.6622744e-06 -2.158746e-06 2.8207761e-07 -0.0065565293 0 18417900 -0.006556532 -0.006556532 -1.1553431e-06 -1.6315396e-06 -2.1188579e-06 2.84368e-07 -0.006556532 0 18418000 -0.0065565347 -0.0065565347 -1.1317556e-06 -1.6015352e-06 -2.0799083e-06 2.8617681e-07 -0.0065565347 0 18418100 -0.0065565374 -0.0065565374 -1.1088586e-06 -1.5722421e-06 -2.0418731e-06 2.8753937e-07 -0.0065565374 0 18418200 -0.00655654 -0.00655654 -1.0866272e-06 -1.5436415e-06 -2.0047287e-06 2.8848881e-07 -0.00655654 0 18418300 -0.0065565425 -0.0065565425 -1.0650372e-06 -1.5157153e-06 -1.9684524e-06 2.8905616e-07 -0.0065565425 0 18418400 -0.0065565449 -0.0065565449 -1.0440657e-06 -1.4884458e-06 -1.9330219e-06 2.8927058e-07 -0.0065565449 0 18418500 -0.0065565473 -0.0065565473 -1.0236906e-06 -1.4618157e-06 -1.8984155e-06 2.8915937e-07 -0.0065565473 0 18418600 -0.0065565497 -0.0065565497 -1.0038908e-06 -1.4358084e-06 -1.8646122e-06 2.8874807e-07 -0.0065565497 0 18418700 -0.006556552 -0.006556552 -9.8464613e-07 -1.4104077e-06 -1.8315914e-06 2.8806065e-07 -0.006556552 0 18418800 -0.0065565542 -0.0065565542 -9.6593711e-07 -1.3855977e-06 -1.7993332e-06 2.8711958e-07 -0.0065565542 0 18418900 -0.0065565564 -0.0065565564 -9.4774519e-07 -1.3613632e-06 -1.7678182e-06 2.8594584e-07 -0.0065565564 0 18419000 -0.0065565586 -0.0065565586 -9.3005254e-07 -1.3376892e-06 -1.7370275e-06 2.8455907e-07 -0.0065565586 0 18419100 -0.0065565607 -0.0065565607 -9.1284205e-07 -1.3145612e-06 -1.7069426e-06 2.8297771e-07 -0.0065565607 0 18419200 -0.0065565628 -0.0065565628 -8.9609732e-07 -1.2919652e-06 -1.6775457e-06 2.8121892e-07 -0.0065565628 0 18419300 -0.0065565648 -0.0065565648 -8.798026e-07 -1.2698873e-06 -1.6488193e-06 2.7929881e-07 -0.0065565648 0 18419400 -0.0065565668 -0.0065565668 -8.639428e-07 -1.2483144e-06 -1.6207464e-06 2.7723239e-07 -0.0065565668 0 18419500 -0.0065565687 -0.0065565687 -8.4850337e-07 -1.2272333e-06 -1.5933105e-06 2.750337e-07 -0.0065565687 0 18419600 -0.0065565706 -0.0065565706 -8.3347039e-07 -1.2066316e-06 -1.5664955e-06 2.7271589e-07 -0.0065565706 0 18419700 -0.0065565725 -0.0065565725 -8.1883047e-07 -1.1864969e-06 -1.5402857e-06 2.7029114e-07 -0.0065565725 0 18419800 -0.0065565743 -0.0065565743 -8.0457075e-07 -1.1668172e-06 -1.5146659e-06 2.6777091e-07 -0.0065565743 0 18419900 -0.0065565761 -0.0065565761 -7.9067884e-07 -1.1475811e-06 -1.4896213e-06 2.6516582e-07 -0.0065565761 0 18420000 -0.0065565779 -0.0065565779 -7.7714287e-07 -1.1287771e-06 -1.4651373e-06 2.6248578e-07 -0.0065565779 0 18420100 -0.0065565796 -0.0065565796 -7.6395139e-07 -1.1103943e-06 -1.4411999e-06 2.5974005e-07 -0.0065565796 0 18420200 -0.0065565813 -0.0065565813 -7.5109342e-07 -1.0924221e-06 -1.4177954e-06 2.5693719e-07 -0.0065565813 0 18420300 -0.006556583 -0.006556583 -7.3855836e-07 -1.0748499e-06 -1.3949104e-06 2.5408523e-07 -0.006556583 0 18420400 -0.0065565847 -0.0065565847 -7.2633605e-07 -1.0576677e-06 -1.372532e-06 2.5119158e-07 -0.0065565847 0 18420500 -0.0065565863 -0.0065565863 -7.1441666e-07 -1.0408656e-06 -1.3506475e-06 2.4826315e-07 -0.0065565863 0 18420600 -0.0065565879 -0.0065565879 -7.0279078e-07 -1.0244341e-06 -1.3292445e-06 2.4530632e-07 -0.0065565879 0 18420700 -0.0065565894 -0.0065565894 -6.9144931e-07 -1.0083638e-06 -1.3083111e-06 2.4232707e-07 -0.0065565894 0 18420800 -0.006556591 -0.006556591 -6.803835e-07 -9.9264571e-07 -1.2878356e-06 2.3933087e-07 -0.006556591 0 18420900 -0.0065565925 -0.0065565925 -6.6958491e-07 -9.7727089e-07 -1.2678066e-06 2.363228e-07 -0.0065565925 0 18421000 -0.006556594 -0.006556594 -6.5904542e-07 -9.6223078e-07 -1.2482131e-06 2.3330758e-07 -0.006556594 0 18421100 -0.0065565955 -0.0065565955 -6.4875719e-07 -9.4751703e-07 -1.2290441e-06 2.3028958e-07 -0.0065565955 0 18421200 -0.0065565969 -0.0065565969 -6.3871268e-07 -9.3312149e-07 -1.2102893e-06 2.2727274e-07 -0.0065565969 0 18421300 -0.0065565983 -0.0065565983 -6.289046e-07 -9.1903622e-07 -1.1919384e-06 2.2426081e-07 -0.0065565983 0 18421400 -0.0065565997 -0.0065565997 -6.1932591e-07 -9.0525352e-07 -1.1739814e-06 2.2125716e-07 -0.0065565997 0 18421500 -0.0065566011 -0.0065566011 -6.0996986e-07 -8.9176589e-07 -1.1564086e-06 2.1826488e-07 -0.0065566011 0 18421600 -0.0065566025 -0.0065566025 -6.008299e-07 -8.78566e-07 -1.1392106e-06 2.1528686e-07 -0.0065566025 0 18421700 -0.0065566038 -0.0065566038 -5.9189971e-07 -8.6564674e-07 -1.1223781e-06 2.1232569e-07 -0.0065566038 0 18421800 -0.0065566051 -0.0065566051 -5.8317321e-07 -8.5300118e-07 -1.1059022e-06 2.0938376e-07 -0.0065566051 0 18421900 -0.0065566064 -0.0065566064 -5.7464451e-07 -8.4062257e-07 -1.0897742e-06 2.0646322e-07 -0.0065566064 0 18422000 -0.0065566077 -0.0065566077 -5.6630793e-07 -8.2850435e-07 -1.0739855e-06 2.0356608e-07 -0.0065566077 0 18422100 -0.006556609 -0.006556609 -5.5815798e-07 -8.1664013e-07 -1.0585279e-06 2.0069409e-07 -0.006556609 0 18422200 -0.0065566102 -0.0065566102 -5.5018937e-07 -8.0502368e-07 -1.0433933e-06 1.9784886e-07 -0.0065566102 0 18422300 -0.0065566115 -0.0065566115 -5.4239696e-07 -7.9364893e-07 -1.0285738e-06 1.9503186e-07 -0.0065566115 0 18422400 -0.0065566127 -0.0065566127 -5.3477581e-07 -7.8251e-07 -1.0140618e-06 1.9224437e-07 -0.0065566127 0 18422500 -0.0065566139 -0.0065566139 -5.2732113e-07 -7.7160114e-07 -9.998498e-07 1.8948756e-07 -0.0065566139 0 18422600 -0.0065566151 -0.0065566151 -5.2002828e-07 -7.6091673e-07 -9.8593056e-07 1.8676244e-07 -0.0065566151 0 18422700 -0.0065566162 -0.0065566162 -5.1289281e-07 -7.5045135e-07 -9.72297e-07 1.8406992e-07 -0.0065566162 0 18422800 -0.0065566174 -0.0065566174 -5.0591037e-07 -7.4019968e-07 -9.5894222e-07 1.8141078e-07 -0.0065566174 0 18422900 -0.0065566185 -0.0065566185 -4.9907679e-07 -7.3015655e-07 -9.4585951e-07 1.7878571e-07 -0.0065566185 0 18423000 -0.0065566197 -0.0065566197 -4.9238799e-07 -7.2031693e-07 -9.3304233e-07 1.7619529e-07 -0.0065566197 0 18423100 -0.0065566208 -0.0065566208 -4.8584007e-07 -7.1067591e-07 -9.2048429e-07 1.7364001e-07 -0.0065566208 0 18423200 -0.0065566219 -0.0065566219 -4.7942924e-07 -7.0122876e-07 -9.0817922e-07 1.7112026e-07 -0.0065566219 0 18423300 -0.006556623 -0.006556623 -4.731518e-07 -6.9197077e-07 -8.9612102e-07 1.686364e-07 -0.006556623 0 18423400 -0.006556624 -0.006556624 -4.6700422e-07 -6.8289746e-07 -8.8430384e-07 1.6618865e-07 -0.006556624 0 18423500 -0.0065566251 -0.0065566251 -4.6098303e-07 -6.7400439e-07 -8.7272192e-07 1.6377722e-07 -0.0065566251 0 18423600 -0.0065566261 -0.0065566261 -4.5508491e-07 -6.6528728e-07 -8.6136968e-07 1.6140223e-07 -0.0065566261 0 18423700 -0.0065566272 -0.0065566272 -4.4930662e-07 -6.5674193e-07 -8.5024166e-07 1.5906373e-07 -0.0065566272 0 18423800 -0.0065566282 -0.0065566282 -4.4364502e-07 -6.4836428e-07 -8.3933254e-07 1.5676175e-07 -0.0065566282 0 18423900 -0.0065566292 -0.0065566292 -4.380971e-07 -6.4015036e-07 -8.2863716e-07 1.5449623e-07 -0.0065566292 0 18424000 -0.0065566302 -0.0065566302 -4.3265988e-07 -6.3209629e-07 -8.1815049e-07 1.5226713e-07 -0.0065566302 0 18424100 -0.0065566312 -0.0065566312 -4.2733054e-07 -6.2419831e-07 -8.078676e-07 1.5007429e-07 -0.0065566312 0 18424200 -0.0065566322 -0.0065566322 -4.221063e-07 -6.1645275e-07 -7.9778371e-07 1.4791755e-07 -0.0065566322 0 18424300 -0.0065566331 -0.0065566331 -4.1698449e-07 -6.0885602e-07 -7.8789416e-07 1.4579672e-07 -0.0065566331 0 18424400 -0.0065566341 -0.0065566341 -4.119625e-07 -6.0140465e-07 -7.7819441e-07 1.4371157e-07 -0.0065566341 0 18424431 -0.0065566344 -0.0065566344 -4.1042555e-07 -5.991237e-07 -7.7522533e-07 1.4307239e-07 -0.0065566344 0 Loop time of 43.8091 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655635654538 -0.00655663436284 -0.0065566343723 Force two-norm initial, final = 3.7542e-05 3.07553e-06 Force max component initial, final = 3.51186e-05 7.55117e-07 Final line search alpha, max atom move = 1 7.55117e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1295 | 1.1295 | 1.1295 | 0.0 | 2.58 Output | 0.023954 | 0.023954 | 0.023954 | 0.0 | 0.05 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.25 Other | | 2.984 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18424431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18424431 -0.0065595584 -0.0065595584 -0.0040123884 0.0027615996 -0.0017965023 -0.013002263 -0.0065595584 0 18424500 -0.006559572 -0.006559572 -2.7093775e-06 6.1455886e-05 -2.2412779e-05 -4.7171239e-05 -0.006559572 0 18424600 -0.0065595804 -0.0065595804 -2.4064518e-06 -1.5840867e-06 -4.7241895e-06 -9.1107915e-07 -0.0065595804 0 18424700 -0.0065595885 -0.0065595885 -2.3398437e-06 -1.6705044e-06 -4.5274116e-06 -8.2161514e-07 -0.0065595885 0 18424800 -0.0065595963 -0.0065595963 -2.2758039e-06 -1.6340009e-06 -4.4339386e-06 -7.5947205e-07 -0.0065595963 0 18424900 -0.0065596039 -0.0065596039 -2.2141844e-06 -1.5982353e-06 -4.3430487e-06 -7.0126923e-07 -0.0065596039 0 18425000 -0.0065596111 -0.0065596111 -2.1548757e-06 -1.563489e-06 -4.2543784e-06 -6.4675967e-07 -0.0065596111 0 18425100 -0.0065596181 -0.0065596181 -2.0977737e-06 -1.5297278e-06 -4.1678685e-06 -5.9572489e-07 -0.0065596181 0 18425200 -0.0065596249 -0.0065596249 -2.0427797e-06 -1.496918e-06 -4.083462e-06 -5.4795909e-07 -0.0065596249 0 18425300 -0.0065596315 -0.0065596315 -1.9897998e-06 -1.4650272e-06 -4.0011039e-06 -5.0326838e-07 -0.0065596315 0 18425400 -0.0065596378 -0.0065596378 -1.938745e-06 -1.4340245e-06 -3.9207406e-06 -4.6147002e-07 -0.0065596378 0 18425500 -0.006559644 -0.006559644 -1.8895307e-06 -1.4038803e-06 -3.84232e-06 -4.2239194e-07 -0.006559644 0 18425600 -0.0065596499 -0.0065596499 -1.8420765e-06 -1.3745659e-06 -3.7657918e-06 -3.8587194e-07 -0.0065596499 0 18425700 -0.0065596557 -0.0065596557 -1.7963059e-06 -1.346054e-06 -3.6911066e-06 -3.5175721e-07 -0.0065596557 0 18425800 -0.0065596612 -0.0065596612 -1.7521464e-06 -1.3183184e-06 -3.6182169e-06 -3.1990385e-07 -0.0065596612 0 18425900 -0.0065596666 -0.0065596666 -1.7095287e-06 -1.2913338e-06 -3.5470762e-06 -2.9017622e-07 -0.0065596666 0 18426000 -0.0065596719 -0.0065596719 -1.6683873e-06 -1.265076e-06 -3.4776393e-06 -2.6244657e-07 -0.0065596719 0 18426100 -0.0065596769 -0.0065596769 -1.6286596e-06 -1.2395216e-06 -3.4098626e-06 -2.3659456e-07 -0.0065596769 0 18426200 -0.0065596819 -0.0065596819 -1.590286e-06 -1.2146482e-06 -3.3437031e-06 -2.1250682e-07 -0.0065596819 0 18426300 -0.0065596867 -0.0065596867 -1.5532101e-06 -1.1904342e-06 -3.2791196e-06 -1.9007655e-07 -0.0065596867 0 18426400 -0.0065596913 -0.0065596913 -1.5173779e-06 -1.166859e-06 -3.2160717e-06 -1.6920317e-07 -0.0065596913 0 18426500 -0.0065596958 -0.0065596958 -1.4827381e-06 -1.1439025e-06 -3.15452e-06 -1.4979191e-07 -0.0065596958 0 18426600 -0.0065597002 -0.0065597002 -1.4492418e-06 -1.1215455e-06 -3.0944263e-06 -1.3175357e-07 -0.0065597002 0 18426700 -0.0065597045 -0.0065597045 -1.4168423e-06 -1.0997694e-06 -3.0357535e-06 -1.1500405e-07 -0.0065597045 0 18426800 -0.0065597087 -0.0065597087 -1.3854954e-06 -1.0785564e-06 -2.9784655e-06 -9.9464232e-08 -0.0065597087 0 18426900 -0.0065597127 -0.0065597127 -1.3551586e-06 -1.0578894e-06 -2.9225269e-06 -8.505957e-08 -0.0065597127 0 18427000 -0.0065597167 -0.0065597167 -1.3257917e-06 -1.0377517e-06 -2.8679035e-06 -7.1719881e-08 -0.0065597167 0 18427100 -0.0065597205 -0.0065597205 -1.2973561e-06 -1.0181274e-06 -2.814562e-06 -5.9379074e-08 -0.0065597205 0 18427200 -0.0065597242 -0.0065597242 -1.2698152e-06 -9.9900098e-07 -2.7624698e-06 -4.7974916e-08 -0.0065597242 0 18427300 -0.0065597279 -0.0065597279 -1.243134e-06 -9.8035763e-07 -2.7115954e-06 -3.744883e-08 -0.0065597279 0 18427400 -0.0065597315 -0.0065597315 -1.2172789e-06 -9.6218299e-07 -2.661908e-06 -2.7745672e-08 -0.0065597315 0 18427500 -0.0065597349 -0.0065597349 -1.1922181e-06 -9.4446318e-07 -2.6133775e-06 -1.881352e-08 -0.0065597349 0 18427600 -0.0065597383 -0.0065597383 -1.1679211e-06 -9.2718484e-07 -2.5659748e-06 -1.0603513e-08 -0.0065597383 0 18427700 -0.0065597417 -0.0065597417 -1.1443587e-06 -9.1033504e-07 -2.5196715e-06 -3.0696709e-09 -0.0065597417 0 18427800 -0.0065597449 -0.0065597449 -1.1215033e-06 -8.939013e-07 -2.4744399e-06 3.8312623e-09 -0.0065597449 0 18427900 -0.0065597481 -0.0065597481 -1.0993282e-06 -8.7787157e-07 -2.430253e-06 1.0140038e-08 -0.0065597481 0 18428000 -0.0065597512 -0.0065597512 -1.0778079e-06 -8.6223417e-07 -2.3870845e-06 1.5894943e-08 -0.0065597512 0 18428100 -0.0065597542 -0.0065597542 -1.0569183e-06 -8.4697785e-07 -2.344909e-06 2.1132047e-08 -0.0065597542 0 18428200 -0.0065597572 -0.0065597572 -1.036636e-06 -8.3209172e-07 -2.3037015e-06 2.5885221e-08 -0.0065597572 0 18428300 -0.0065597601 -0.0065597601 -1.0169388e-06 -8.1756523e-07 -2.2634377e-06 3.0186372e-08 -0.0065597601 0 18428400 -0.0065597629 -0.0065597629 -9.9780557e-07 -8.0338821e-07 -2.224094e-06 3.4065462e-08 -0.0065597629 0 18428500 -0.0065597657 -0.0065597657 -9.7921582e-07 -7.8955079e-07 -2.1856474e-06 3.755071e-08 -0.0065597657 0 18428600 -0.0065597684 -0.0065597684 -9.611501e-07 -7.7604344e-07 -2.1480755e-06 4.0668605e-08 -0.0065597684 0 18428700 -0.0065597711 -0.0065597711 -9.4358973e-07 -7.6285691e-07 -2.1113564e-06 4.3444083e-08 -0.0065597711 0 18428800 -0.0065597737 -0.0065597737 -9.2651685e-07 -7.4998227e-07 -2.0754688e-06 4.5900546e-08 -0.0065597737 0 18428900 -0.0065597763 -0.0065597763 -9.0991433e-07 -7.3741088e-07 -2.0403921e-06 4.8059998e-08 -0.0065597763 0 18429000 -0.0065597788 -0.0065597788 -8.9376576e-07 -7.2513434e-07 -2.0061061e-06 4.9943122e-08 -0.0065597788 0 18429100 -0.0065597813 -0.0065597813 -8.7805539e-07 -7.1314456e-07 -1.9725909e-06 5.1569344e-08 -0.0065597813 0 18429200 -0.0065597837 -0.0065597837 -8.6276812e-07 -7.0143363e-07 -1.9398276e-06 5.2956911e-08 -0.0065597837 0 18429300 -0.0065597861 -0.0065597861 -8.4788952e-07 -6.89994e-07 -1.9077975e-06 5.4122914e-08 -0.0065597861 0 18429400 -0.0065597885 -0.0065597885 -8.3340568e-07 -6.7881824e-07 -1.8764823e-06 5.5083457e-08 -0.0065597885 0 18429500 -0.0065597908 -0.0065597908 -8.1930328e-07 -6.6789921e-07 -1.8458643e-06 5.585363e-08 -0.0065597908 0 18429600 -0.006559793 -0.006559793 -8.0556952e-07 -6.5722997e-07 -1.8159262e-06 5.6447607e-08 -0.006559793 0 18429700 -0.0065597953 -0.0065597953 -7.9219216e-07 -6.4680381e-07 -1.7866513e-06 5.6878643e-08 -0.0065597953 0 18429800 -0.0065597974 -0.0065597974 -7.7915938e-07 -6.3661421e-07 -1.7580231e-06 5.7159226e-08 -0.0065597974 0 18429900 -0.0065597996 -0.0065597996 -7.6645985e-07 -6.2665483e-07 -1.7300258e-06 5.7301031e-08 -0.0065597996 0 18430000 -0.0065598017 -0.0065598017 -7.5408272e-07 -6.1691955e-07 -1.7026436e-06 5.7315005e-08 -0.0065598017 0 18430100 -0.0065598038 -0.0065598038 -7.4201751e-07 -6.0740243e-07 -1.6758615e-06 5.7211415e-08 -0.0065598038 0 18430200 -0.0065598059 -0.0065598059 -7.3025417e-07 -5.9809769e-07 -1.6496647e-06 5.6999886e-08 -0.0065598059 0 18430300 -0.0065598079 -0.0065598079 -7.1878304e-07 -5.8899973e-07 -1.6240388e-06 5.66894e-08 -0.0065598079 0 18430400 -0.0065598099 -0.0065598099 -7.0759483e-07 -5.8010313e-07 -1.5989698e-06 5.6288404e-08 -0.0065598099 0 18430500 -0.0065598118 -0.0065598118 -6.966806e-07 -5.714026e-07 -1.574444e-06 5.580478e-08 -0.0065598118 0 18430600 -0.0065598137 -0.0065598137 -6.8603173e-07 -5.6289304e-07 -1.5504481e-06 5.5245907e-08 -0.0065598137 0 18430700 -0.0065598156 -0.0065598156 -6.7563996e-07 -5.5456947e-07 -1.5269691e-06 5.4618693e-08 -0.0065598156 0 18430800 -0.0065598175 -0.0065598175 -6.654973e-07 -5.4642706e-07 -1.5039944e-06 5.3929583e-08 -0.0065598175 0 18430900 -0.0065598194 -0.0065598194 -6.5559608e-07 -5.3846114e-07 -1.4815117e-06 5.3184605e-08 -0.0065598194 0 18431000 -0.0065598212 -0.0065598212 -6.4592892e-07 -5.3066716e-07 -1.459509e-06 5.2389383e-08 -0.0065598212 0 18431100 -0.006559823 -0.006559823 -6.3648869e-07 -5.2304069e-07 -1.4379745e-06 5.1549161e-08 -0.006559823 0 18431200 -0.0065598248 -0.0065598248 -6.2726854e-07 -5.1557746e-07 -1.416897e-06 5.0668854e-08 -0.0065598248 0 18431300 -0.0065598265 -0.0065598265 -6.1826183e-07 -5.0827328e-07 -1.3962652e-06 4.9753029e-08 -0.0065598265 0 18431400 -0.0065598282 -0.0065598282 -6.094622e-07 -5.0112411e-07 -1.3760684e-06 4.8805927e-08 -0.0065598282 0 18431500 -0.0065598299 -0.0065598299 -6.0086351e-07 -4.9412602e-07 -1.3562961e-06 4.7831536e-08 -0.0065598299 0 18431600 -0.0065598316 -0.0065598316 -5.9245983e-07 -4.8727518e-07 -1.3369378e-06 4.6833521e-08 -0.0065598316 0 18431700 -0.0065598333 -0.0065598333 -5.8424544e-07 -4.8056789e-07 -1.3179837e-06 4.5815315e-08 -0.0065598333 0 18431800 -0.0065598349 -0.0065598349 -5.7621481e-07 -4.7400051e-07 -1.299424e-06 4.4780115e-08 -0.0065598349 0 18431900 -0.0065598365 -0.0065598365 -5.6836264e-07 -4.6756957e-07 -1.2812492e-06 4.3730866e-08 -0.0065598365 0 18432000 -0.0065598381 -0.0065598381 -5.6068377e-07 -4.6127164e-07 -1.26345e-06 4.2670325e-08 -0.0065598381 0 18432100 -0.0065598397 -0.0065598397 -5.5317324e-07 -4.5510338e-07 -1.2460174e-06 4.1601033e-08 -0.0065598397 0 18432200 -0.0065598412 -0.0065598412 -5.4582626e-07 -4.4906161e-07 -1.2289425e-06 4.0525325e-08 -0.0065598412 0 18432300 -0.0065598428 -0.0065598428 -5.3863821e-07 -4.4314316e-07 -1.2122169e-06 3.9445388e-08 -0.0065598428 0 18432400 -0.0065598443 -0.0065598443 -5.3160461e-07 -4.37345e-07 -1.1958321e-06 3.8363238e-08 -0.0065598443 0 18432500 -0.0065598458 -0.0065598458 -5.2472115e-07 -4.3166416e-07 -1.17978e-06 3.7280723e-08 -0.0065598458 0 18432600 -0.0065598473 -0.0065598473 -5.1798364e-07 -4.2609777e-07 -1.1640527e-06 3.6199549e-08 -0.0065598473 0 18432700 -0.0065598487 -0.0065598487 -5.1138805e-07 -4.2064301e-07 -1.1486424e-06 3.51213e-08 -0.0065598487 0 18432800 -0.0065598502 -0.0065598502 -5.0493048e-07 -4.1529716e-07 -1.1335417e-06 3.4047411e-08 -0.0065598502 0 18432900 -0.0065598516 -0.0065598516 -4.9860716e-07 -4.1005757e-07 -1.1187431e-06 3.2979181e-08 -0.0065598516 0 18433000 -0.0065598531 -0.0065598531 -4.9241444e-07 -4.0492165e-07 -1.1042395e-06 3.1917839e-08 -0.0065598531 0 18433100 -0.0065598545 -0.0065598545 -4.8634877e-07 -3.9988689e-07 -1.0900239e-06 3.0864499e-08 -0.0065598545 0 18433200 -0.0065598558 -0.0065598558 -4.8040676e-07 -3.9495087e-07 -1.0760896e-06 2.9820158e-08 -0.0065598558 0 18433300 -0.0065598572 -0.0065598572 -4.7458509e-07 -3.9011118e-07 -1.0624298e-06 2.8785723e-08 -0.0065598572 0 18433400 -0.0065598586 -0.0065598586 -4.6888057e-07 -3.8536554e-07 -1.0490382e-06 2.7762018e-08 -0.0065598586 0 18433500 -0.0065598599 -0.0065598599 -4.6329008e-07 -3.8071167e-07 -1.0359084e-06 2.6749799e-08 -0.0065598599 0 18433600 -0.0065598612 -0.0065598612 -4.5781065e-07 -3.761474e-07 -1.0230343e-06 2.5749731e-08 -0.0065598612 0 18433700 -0.0065598626 -0.0065598626 -4.5243935e-07 -3.7167058e-07 -1.0104099e-06 2.4762413e-08 -0.0065598626 0 18433800 -0.0065598639 -0.0065598639 -4.4717338e-07 -3.6727915e-07 -9.9802938e-07 2.3788385e-08 -0.0065598639 0 18433900 -0.0065598652 -0.0065598652 -4.4201001e-07 -3.6297108e-07 -9.8588707e-07 2.2828119e-08 -0.0065598652 0 18434000 -0.0065598664 -0.0065598664 -4.369466e-07 -3.5874441e-07 -9.7397742e-07 2.1882037e-08 -0.0065598664 0 18434100 -0.0065598677 -0.0065598677 -4.3198059e-07 -3.5459723e-07 -9.6229503e-07 2.0950485e-08 -0.0065598677 0 18434200 -0.0065598689 -0.0065598689 -4.2710949e-07 -3.5052765e-07 -9.5083462e-07 2.0033792e-08 -0.0065598689 0 18434300 -0.0065598702 -0.0065598702 -4.2233091e-07 -3.4653388e-07 -9.3959108e-07 1.913222e-08 -0.0065598702 0 18434400 -0.0065598714 -0.0065598714 -4.1764251e-07 -3.4261415e-07 -9.2855939e-07 1.8246e-08 -0.0065598714 0 18434431 -0.0065598718 -0.0065598718 -4.1620707e-07 -3.414138e-07 -9.2518183e-07 1.7974412e-08 -0.0065598718 0 Loop time of 43.9027 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655955837043 -0.00655987177993 -0.0065598717921 Force two-norm initial, final = 3.66558e-05 3.48911e-06 Force max component initial, final = 3.43563e-05 8.36767e-07 Final line search alpha, max atom move = 1 8.36767e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.506 | 39.506 | 39.506 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90121 | 0.90121 | 0.90121 | 0.0 | 2.05 Output | 0.0034609 | 0.0034609 | 0.0034609 | 0.0 | 0.01 Modify | 0.010946 | 0.010946 | 0.010946 | 0.0 | 0.02 Other | | 3.481 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18434431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18434431 -0.0065624828 -0.0065624828 -0.0035296956 0.0026041581 -0.0017401556 -0.011453089 -0.0065624828 0 18434500 -0.0065624942 -0.0065624942 -2.2244888e-06 5.9189246e-05 -2.340706e-05 -4.2455653e-05 -0.0065624942 0 18434600 -0.0065625017 -0.0065625017 -1.9660942e-06 -4.9193856e-08 -4.8341543e-06 -1.0149345e-06 -0.0065625017 0 18434700 -0.0065625089 -0.0065625089 -1.9133895e-06 -1.6237464e-07 -4.640839e-06 -9.3695484e-07 -0.0065625089 0 18434800 -0.0065625159 -0.0065625159 -1.8627377e-06 -1.5656732e-07 -4.5473691e-06 -8.8427675e-07 -0.0065625159 0 18434900 -0.0065625226 -0.0065625226 -1.814003e-06 -1.5079479e-07 -4.456437e-06 -8.3477721e-07 -0.0065625226 0 18435000 -0.0065625291 -0.0065625291 -1.767098e-06 -1.4534408e-07 -4.3676945e-06 -7.8825535e-07 -0.0065625291 0 18435100 -0.0065625355 -0.0065625355 -1.7219398e-06 -1.4019731e-07 -4.2810845e-06 -7.4453771e-07 -0.0065625355 0 18435200 -0.0065625416 -0.0065625416 -1.67845e-06 -1.3533686e-07 -4.1965523e-06 -7.0346082e-07 -0.0065625416 0 18435300 -0.0065625475 -0.0065625475 -1.6365538e-06 -1.3074617e-07 -4.1140447e-06 -6.6487058e-07 -0.0065625475 0 18435400 -0.0065625533 -0.0065625533 -1.5961804e-06 -1.2640957e-07 -4.03351e-06 -6.2862176e-07 -0.0065625533 0 18435500 -0.0065625589 -0.0065625589 -1.5572625e-06 -1.2231237e-07 -3.9548977e-06 -5.945775e-07 -0.0065625589 0 18435600 -0.0065625643 -0.0065625643 -1.5197362e-06 -1.1844071e-07 -3.878159e-06 -5.6260878e-07 -0.0065625643 0 18435700 -0.0065625696 -0.0065625696 -1.4835405e-06 -1.1478151e-07 -3.8032461e-06 -5.32594e-07 -0.0065625696 0 18435800 -0.0065625747 -0.0065625747 -1.4486179e-06 -1.1132247e-07 -3.7301127e-06 -5.0441855e-07 -0.0065625747 0 18435900 -0.0065625797 -0.0065625797 -1.4149133e-06 -1.08052e-07 -3.6587136e-06 -4.7797441e-07 -0.0065625797 0 18436000 -0.0065625846 -0.0065625846 -1.3823746e-06 -1.0495918e-07 -3.5890049e-06 -4.5315978e-07 -0.0065625846 0 18436100 -0.0065625893 -0.0065625893 -1.3509521e-06 -1.0203373e-07 -3.5209437e-06 -4.2987869e-07 -0.0065625893 0 18436200 -0.0065625939 -0.0065625939 -1.3205984e-06 -9.9265958e-08 -3.4544885e-06 -4.0804072e-07 -0.0065625939 0 18436300 -0.0065625983 -0.0065625983 -1.2912687e-06 -9.664673e-08 -3.3895987e-06 -3.8756065e-07 -0.0065625983 0 18436400 -0.0065626027 -0.0065626027 -1.2629201e-06 -9.4167437e-08 -3.3262348e-06 -3.6835813e-07 -0.0065626027 0 18436500 -0.0065626069 -0.0065626069 -1.2355119e-06 -9.1819984e-08 -3.2643583e-06 -3.503575e-07 -0.0065626069 0 18436600 -0.0065626111 -0.0065626111 -1.2090053e-06 -8.9596734e-08 -3.2039317e-06 -3.3348737e-07 -0.0065626111 0 18436700 -0.0065626151 -0.0065626151 -1.1833632e-06 -8.7490496e-08 -3.1449187e-06 -3.1768056e-07 -0.0065626151 0 18436800 -0.0065626191 -0.0065626191 -1.1585506e-06 -8.5494494e-08 -3.0872837e-06 -3.0287371e-07 -0.0065626191 0 18436900 -0.0065626229 -0.0065626229 -1.1345338e-06 -8.3602329e-08 -3.030992e-06 -2.8900711e-07 -0.0065626229 0 18437000 -0.0065626267 -0.0065626267 -1.1112808e-06 -8.1808009e-08 -2.97601e-06 -2.7602453e-07 -0.0065626267 0 18437100 -0.0065626303 -0.0065626303 -1.0887612e-06 -8.0105855e-08 -2.9223048e-06 -2.6387296e-07 -0.0065626303 0 18437200 -0.0065626339 -0.0065626339 -1.0669458e-06 -7.8490512e-08 -2.8698445e-06 -2.5250247e-07 -0.0065626339 0 18437300 -0.0065626375 -0.0065626375 -1.0458069e-06 -7.6956972e-08 -2.8185978e-06 -2.41866e-07 -0.0065626375 0 18437400 -0.0065626409 -0.0065626409 -1.0253181e-06 -7.5500495e-08 -2.7685345e-06 -2.3191924e-07 -0.0065626409 0 18437500 -0.0065626443 -0.0065626443 -1.005454e-06 -7.4116602e-08 -2.7196249e-06 -2.2262043e-07 -0.0065626443 0 18437600 -0.0065626476 -0.0065626476 -9.8619052e-07 -7.2801107e-08 -2.6718402e-06 -2.1393023e-07 -0.0065626476 0 18437700 -0.0065626508 -0.0065626508 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-1.031365e-07 -0.006562751 0 18442200 -0.0065627526 -0.0065627526 -4.8894781e-07 -4.6576097e-08 -1.317343e-06 -1.0292434e-07 -0.0065627526 0 18442300 -0.0065627543 -0.0065627543 -4.8310436e-07 -4.6310871e-08 -1.3002716e-06 -1.0273059e-07 -0.0065627543 0 18442400 -0.0065627559 -0.0065627559 -4.773821e-07 -4.6049905e-08 -1.283543e-06 -1.0255336e-07 -0.0065627559 0 18442500 -0.0065627575 -0.0065627575 -4.7177767e-07 -4.5793003e-08 -1.2671491e-06 -1.023909e-07 -0.0065627575 0 18442600 -0.0065627592 -0.0065627592 -4.6628781e-07 -4.5539963e-08 -1.2510819e-06 -1.022416e-07 -0.0065627592 0 18442700 -0.0065627607 -0.0065627607 -4.6090939e-07 -4.5290593e-08 -1.2353336e-06 -1.0210394e-07 -0.0065627607 0 18442800 -0.0065627623 -0.0065627623 -4.5563935e-07 -4.504472e-08 -1.2198968e-06 -1.0197649e-07 -0.0065627623 0 18442900 -0.0065627639 -0.0065627639 -4.5047477e-07 -4.4802176e-08 -1.2047641e-06 -1.0185799e-07 -0.0065627639 0 18443000 -0.0065627654 -0.0065627654 -4.4541279e-07 -4.4562806e-08 -1.1899284e-06 -1.0174718e-07 -0.0065627654 0 18443100 -0.006562767 -0.006562767 -4.4045068e-07 -4.4326469e-08 -1.1753826e-06 -1.0164297e-07 -0.006562767 0 18443200 -0.0065627685 -0.0065627685 -4.3558577e-07 -4.4093028e-08 -1.16112e-06 -1.0154431e-07 -0.0065627685 0 18443300 -0.00656277 -0.00656277 -4.3081548e-07 -4.3862332e-08 -1.1471339e-06 -1.0145024e-07 -0.00656277 0 18443400 -0.0065627715 -0.0065627715 -4.2613734e-07 -4.3634314e-08 -1.1334178e-06 -1.0135988e-07 -0.0065627715 0 18443500 -0.0065627729 -0.0065627729 -4.2154893e-07 -4.340883e-08 -1.1199656e-06 -1.0127241e-07 -0.0065627729 0 18443600 -0.0065627744 -0.0065627744 -4.170479e-07 -4.3185753e-08 -1.1067709e-06 -1.0118706e-07 -0.0065627744 0 18443700 -0.0065627758 -0.0065627758 -4.1263201e-07 -4.2965015e-08 -1.0938279e-06 -1.0110315e-07 -0.0065627758 0 18443800 -0.0065627773 -0.0065627773 -4.0829906e-07 -4.2746508e-08 -1.0811306e-06 -1.0102004e-07 -0.0065627773 0 18443900 -0.0065627787 -0.0065627787 -4.0404693e-07 -4.2530155e-08 -1.0686735e-06 -1.0093715e-07 -0.0065627787 0 18444000 -0.0065627801 -0.0065627801 -3.9987357e-07 -4.2315868e-08 -1.0564509e-06 -1.0085394e-07 -0.0065627801 0 18444100 -0.0065627815 -0.0065627815 -3.9577699e-07 -4.2103574e-08 -1.0444575e-06 -1.0076993e-07 -0.0065627815 0 18444200 -0.0065627829 -0.0065627829 -3.9175527e-07 -4.1893207e-08 -1.0326879e-06 -1.0068467e-07 -0.0065627829 0 18444300 -0.0065627843 -0.0065627843 -3.8780651e-07 -4.1684686e-08 -1.0211371e-06 -1.0059774e-07 -0.0065627843 0 18444400 -0.0065627856 -0.0065627856 -3.8392892e-07 -4.1477958e-08 -1.0098e-06 -1.005088e-07 -0.0065627856 0 18444431 -0.0065627861 -0.0065627861 -3.8274104e-07 -4.1414222e-08 -1.0063281e-06 -1.0048076e-07 -0.0065627861 0 Loop time of 43.9583 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656248284871 -0.00656278604465 -0.00656278605818 Force two-norm initial, final = 3.25754e-05 3.67907e-06 Force max component initial, final = 3.02532e-05 8.5591e-07 Final line search alpha, max atom move = 1 8.5591e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90191 | 0.90191 | 0.90191 | 0.0 | 2.05 Output | 0.01983 | 0.01983 | 0.01983 | 0.0 | 0.05 Modify | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.23 Other | | 3.352 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18444431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18444431 -0.0065647542 -0.0065647542 -0.0026195732 0.0022080912 -0.0015375387 -0.0085292722 -0.0065647542 0 18444500 -0.0065647614 -0.0065647614 -1.5303033e-06 5.0072925e-05 -2.2538104e-05 -3.2125731e-05 -0.0065647614 0 18444600 -0.0065647666 -0.0065647666 -1.3414076e-06 9.7485073e-07 -4.2721297e-06 -7.269437e-07 -0.0065647666 0 18444700 -0.0065647717 -0.0065647717 -1.3082368e-06 8.5668575e-07 -4.1042653e-06 -6.7713099e-07 -0.0065647717 0 18444800 -0.0065647766 -0.0065647766 -1.2763525e-06 8.4120012e-07 -4.0233098e-06 -6.4694769e-07 -0.0065647766 0 18444900 -0.0065647814 -0.0065647814 -1.2456483e-06 8.2620576e-07 -3.9445608e-06 -6.1858981e-07 -0.0065647814 0 18445000 -0.0065647861 -0.0065647861 -1.2160708e-06 8.1144049e-07 -3.8677185e-06 -5.9193445e-07 -0.0065647861 0 18445100 -0.0065647906 -0.0065647906 -1.1875694e-06 7.9690559e-07 -3.792733e-06 -5.6688076e-07 -0.0065647906 0 18445200 -0.006564795 -0.006564795 -1.160096e-06 7.8260255e-07 -3.7195566e-06 -5.4333382e-07 -0.006564795 0 18445300 -0.0065647993 -0.0065647993 -1.1336049e-06 7.6853237e-07 -3.6481427e-06 -5.2120422e-07 -0.0065647993 0 18445400 -0.0065648035 -0.0065648035 -1.1080527e-06 7.5469566e-07 -3.5784461e-06 -5.004078e-07 -0.0065648035 0 18445500 -0.0065648076 -0.0065648076 -1.0833984e-06 7.410926e-07 -3.5104225e-06 -4.808653e-07 -0.0065648076 0 18445600 -0.0065648115 -0.0065648115 -1.0596027e-06 7.2772306e-07 -3.4440292e-06 -4.625021e-07 -0.0065648115 0 18445700 -0.0065648154 -0.0065648154 -1.0366285e-06 7.1458654e-07 -3.3792242e-06 -4.4524794e-07 -0.0065648154 0 18445800 -0.0065648192 -0.0065648192 -1.0144405e-06 7.0168225e-07 -3.315967e-06 -4.2903664e-07 -0.0065648192 0 18445900 -0.0065648229 -0.0065648229 -9.9300489e-07 6.8900914e-07 -3.2542178e-06 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1.9192266e-07 -1.0029807e-06 -1.6728103e-07 -0.0065649899 0 18454100 -0.0065649912 -0.0065649912 -3.232269e-07 1.8958987e-07 -9.924857e-07 -1.6678485e-07 -0.0065649912 0 18454200 -0.0065649925 -0.0065649925 -3.2038973e-07 1.8730231e-07 -9.8218207e-07 -1.6628944e-07 -0.0065649925 0 18454300 -0.0065649938 -0.0065649938 -3.1760034e-07 1.8505897e-07 -9.7206539e-07 -1.657946e-07 -0.0065649938 0 18454400 -0.0065649951 -0.0065649951 -3.1485758e-07 1.8285883e-07 -9.6213139e-07 -1.6530016e-07 -0.0065649951 0 18454431 -0.0065649955 -0.0065649955 -3.1401661e-07 1.8218539e-07 -9.5908829e-07 -1.6514694e-07 -0.0065649955 0 Loop time of 43.9827 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656475420588 -0.0065649954539 -0.00656499546664 Force two-norm initial, final = 2.47348e-05 3.56924e-06 Force max component initial, final = 2.25237e-05 7.93342e-07 Final line search alpha, max atom move = 1 7.93342e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.845 | 39.845 | 39.845 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2651 | 1.2651 | 1.2651 | 0.0 | 2.88 Output | 0.0034876 | 0.0034876 | 0.0034876 | 0.0 | 0.01 Modify | 0.031316 | 0.031316 | 0.031316 | 0.0 | 0.07 Other | | 2.838 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18454431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18454431 -0.0065659718 -0.0065659718 -0.0012746458 0.0015543787 -0.0011712944 -0.0042070216 -0.0065659718 0 18454500 -0.0065659746 -0.0065659746 -7.7531987e-07 3.3012696e-05 -1.9157505e-05 -1.618115e-05 -0.0065659746 0 18454600 -0.0065659771 -0.0065659771 -6.7871272e-07 1.0037735e-06 -2.7702404e-06 -2.6967131e-07 -0.0065659771 0 18454700 -0.0065659795 -0.0065659795 -6.6556779e-07 9.1429901e-07 -2.6577669e-06 -2.5323545e-07 -0.0065659795 0 18454800 -0.006565982 -0.006565982 -6.5290122e-07 8.9693056e-07 -2.6084395e-06 -2.4719471e-07 -0.006565982 0 18454900 -0.0065659843 -0.0065659843 -6.4065061e-07 8.8013362e-07 -2.5604991e-06 -2.4158636e-07 -0.0065659843 0 18455000 -0.0065659866 -0.0065659866 -6.2879833e-07 8.6371284e-07 -2.5137364e-06 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-3.3509423e-07 4.0736441e-07 -1.2418341e-06 -1.7081295e-07 -0.0065660636 0 18459600 -0.0065660649 -0.0065660649 -3.3159907e-07 4.0158606e-07 -1.2258378e-06 -1.7054547e-07 -0.0065660649 0 18459700 -0.0065660663 -0.0065660663 -3.2817711e-07 3.9593285e-07 -1.2101817e-06 -1.7028247e-07 -0.0065660663 0 18459800 -0.0065660676 -0.0065660676 -3.248262e-07 3.9040175e-07 -1.1948573e-06 -1.7002302e-07 -0.0065660676 0 18459900 -0.0065660689 -0.0065660689 -3.2154424e-07 3.8498975e-07 -1.1798562e-06 -1.6976627e-07 -0.0065660689 0 18460000 -0.0065660702 -0.0065660702 -3.1832925e-07 3.7969396e-07 -1.1651703e-06 -1.6951145e-07 -0.0065660702 0 18460100 -0.0065660715 -0.0065660715 -3.1517929e-07 3.7451155e-07 -1.1507916e-06 -1.6925782e-07 -0.0065660715 0 18460200 -0.0065660727 -0.0065660727 -3.1209248e-07 3.6943974e-07 -1.1367125e-06 -1.6900474e-07 -0.0065660727 0 18460300 -0.006566074 -0.006566074 -3.0906705e-07 3.6447584e-07 -1.1229254e-06 -1.6875163e-07 -0.006566074 0 18460400 -0.0065660753 -0.0065660753 -3.0610125e-07 3.5961723e-07 -1.1094231e-06 -1.6849792e-07 -0.0065660753 0 18460500 -0.0065660765 -0.0065660765 -3.0319341e-07 3.5486132e-07 -1.0961984e-06 -1.6824316e-07 -0.0065660765 0 18460600 -0.0065660777 -0.0065660777 -3.0034191e-07 3.5020563e-07 -1.0832445e-06 -1.6798689e-07 -0.0065660777 0 18460700 -0.006566079 -0.006566079 -2.975452e-07 3.456477e-07 -1.0705546e-06 -1.6772872e-07 -0.006566079 0 18460800 -0.0065660802 -0.0065660802 -2.9480177e-07 3.4118517e-07 -1.0581222e-06 -1.6746829e-07 -0.0065660802 0 18460900 -0.0065660814 -0.0065660814 -2.9211015e-07 3.3681572e-07 -1.0459409e-06 -1.6720528e-07 -0.0065660814 0 18461000 -0.0065660826 -0.0065660826 -2.8946894e-07 3.3253707e-07 -1.0340045e-06 -1.6693942e-07 -0.0065660826 0 18461100 -0.0065660838 -0.0065660838 -2.868768e-07 3.2834703e-07 -1.022307e-06 -1.6667047e-07 -0.0065660838 0 18461200 -0.006566085 -0.006566085 -2.843324e-07 3.2424344e-07 -1.0108425e-06 -1.6639818e-07 -0.006566085 0 18461300 -0.0065660862 -0.0065660862 -2.8183448e-07 3.2022421e-07 -9.9960524e-07 -1.661224e-07 -0.0065660862 0 18461400 -0.0065660873 -0.0065660873 -2.7938179e-07 3.1628729e-07 -9.8858973e-07 -1.6584293e-07 -0.0065660873 0 18461500 -0.0065660885 -0.0065660885 -2.7697317e-07 3.124307e-07 -9.7779054e-07 -1.6555967e-07 -0.0065660885 0 18461600 -0.0065660897 -0.0065660897 -2.7460745e-07 3.0865249e-07 -9.6720239e-07 -1.6527247e-07 -0.0065660897 0 18461700 -0.0065660908 -0.0065660908 -2.7228354e-07 3.0495077e-07 -9.5682013e-07 -1.6498125e-07 -0.0065660908 0 18461800 -0.006566092 -0.006566092 -2.7000033e-07 3.013237e-07 -9.4663877e-07 -1.6468592e-07 -0.006566092 0 18461900 -0.0065660931 -0.0065660931 -2.6775681e-07 2.9776947e-07 -9.3665346e-07 -1.6438645e-07 -0.0065660931 0 18462000 -0.0065660942 -0.0065660942 -2.6555196e-07 2.9428633e-07 -9.2685945e-07 -1.6408277e-07 -0.0065660942 0 18462100 -0.0065660953 -0.0065660953 -2.6338481e-07 2.9087258e-07 -9.1725216e-07 -1.6377484e-07 -0.0065660953 0 18462200 -0.0065660965 -0.0065660965 -2.612544e-07 2.8752656e-07 -9.0782707e-07 -1.6346268e-07 -0.0065660965 0 18462300 -0.0065660976 -0.0065660976 -2.5915982e-07 2.8424663e-07 -8.9857981e-07 -1.6314627e-07 -0.0065660976 0 18462400 -0.0065660987 -0.0065660987 -2.5710018e-07 2.8103122e-07 -8.8950615e-07 -1.6282561e-07 -0.0065660987 0 18462500 -0.0065660998 -0.0065660998 -2.5507463e-07 2.7787879e-07 -8.8060194e-07 -1.6250074e-07 -0.0065660998 0 18462600 -0.0065661008 -0.0065661008 -2.5308233e-07 2.7478784e-07 -8.7186314e-07 -1.6217167e-07 -0.0065661008 0 18462700 -0.0065661019 -0.0065661019 -2.5112246e-07 2.7175688e-07 -8.6328581e-07 -1.6183845e-07 -0.0065661019 0 18462800 -0.006566103 -0.006566103 -2.4919425e-07 2.6878452e-07 -8.5486616e-07 -1.6150112e-07 -0.006566103 0 18462900 -0.0065661041 -0.0065661041 -2.4729694e-07 2.6586935e-07 -8.4660044e-07 -1.6115974e-07 -0.0065661041 0 18463000 -0.0065661051 -0.0065661051 -2.4542979e-07 2.6301003e-07 -8.3848504e-07 -1.6081435e-07 -0.0065661051 0 18463100 -0.0065661062 -0.0065661062 -2.4359208e-07 2.6020522e-07 -8.3051642e-07 -1.6046504e-07 -0.0065661062 0 18463200 -0.0065661072 -0.0065661072 -2.4178312e-07 2.5745364e-07 -8.2269115e-07 -1.6011186e-07 -0.0065661072 0 18463300 -0.0065661083 -0.0065661083 -2.4000224e-07 2.5475405e-07 -8.1500587e-07 -1.5975488e-07 -0.0065661083 0 18463400 -0.0065661093 -0.0065661093 -2.3824877e-07 2.5210521e-07 -8.0745732e-07 -1.593942e-07 -0.0065661093 0 18463500 -0.0065661103 -0.0065661103 -2.3652209e-07 2.4950593e-07 -8.0004233e-07 -1.5902989e-07 -0.0065661103 0 18463600 -0.0065661114 -0.0065661114 -2.3482159e-07 2.4695506e-07 -7.9275779e-07 -1.5866204e-07 -0.0065661114 0 18463700 -0.0065661124 -0.0065661124 -2.3314665e-07 2.4445147e-07 -7.8560071e-07 -1.5829072e-07 -0.0065661124 0 18463800 -0.0065661134 -0.0065661134 -2.3149671e-07 2.4199405e-07 -7.7856814e-07 -1.5791604e-07 -0.0065661134 0 18463900 -0.0065661144 -0.0065661144 -2.2987119e-07 2.3958173e-07 -7.7165722e-07 -1.5753808e-07 -0.0065661144 0 18464000 -0.0065661154 -0.0065661154 -2.2826955e-07 2.3721345e-07 -7.6486517e-07 -1.5715694e-07 -0.0065661154 0 18464100 -0.0065661164 -0.0065661164 -2.2669125e-07 2.3488822e-07 -7.5818926e-07 -1.567727e-07 -0.0065661164 0 18464200 -0.0065661174 -0.0065661174 -2.2513578e-07 2.3260501e-07 -7.5162687e-07 -1.5638549e-07 -0.0065661174 0 18464300 -0.0065661184 -0.0065661184 -2.2360264e-07 2.3036287e-07 -7.4517541e-07 -1.5599537e-07 -0.0065661184 0 18464400 -0.0065661194 -0.0065661194 -2.2209132e-07 2.2816085e-07 -7.3883237e-07 -1.5560244e-07 -0.0065661194 0 18464431 -0.0065661197 -0.0065661197 -2.2162717e-07 2.2748623e-07 -7.3688765e-07 -1.5548008e-07 -0.0065661197 0 Loop time of 43.8463 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656597184654 -0.00656611967448 -0.00656611968426 Force two-norm initial, final = 1.32439e-05 3.12758e-06 Force max component initial, final = 1.11074e-05 6.36705e-07 Final line search alpha, max atom move = 1 6.36705e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.382 | 39.382 | 39.382 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1175 | 1.1175 | 1.1175 | 0.0 | 2.55 Output | 0.0034366 | 0.0034366 | 0.0034366 | 0.0 | 0.01 Modify | 0.031193 | 0.031193 | 0.031193 | 0.0 | 0.07 Other | | 3.312 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18464431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18464431 -0.006565827 -0.006565827 0.00040460375 0.00067455462 -0.00066139103 0.0012006477 -0.006565827 0 18464500 -0.0065658277 -0.0065658277 -1.3322624e-07 9.1867377e-06 -1.3133598e-05 3.5471817e-06 -0.0065658277 0 18464600 -0.0065658286 -0.0065658286 -1.47803e-07 7.3714775e-08 -2.9351312e-07 -2.2361066e-07 -0.0065658286 0 18464700 -0.0065658295 -0.0065658295 -1.4789286e-07 4.7374195e-08 -2.6955396e-07 -2.2149882e-07 -0.0065658295 0 18464800 -0.0065658304 -0.0065658304 -1.47984e-07 5.0020495e-08 -2.7521844e-07 -2.1875406e-07 -0.0065658304 0 18464900 -0.0065658312 -0.0065658312 -1.4805739e-07 5.2645177e-08 -2.8072827e-07 -2.1608906e-07 -0.0065658312 0 18465000 -0.0065658321 -0.0065658321 -1.481134e-07 5.5170604e-08 -2.8601249e-07 -2.1349831e-07 -0.0065658321 0 18465100 -0.006565833 -0.006565833 -1.4815246e-07 5.7599871e-08 -2.9107828e-07 -2.1097898e-07 -0.006565833 0 18465200 -0.0065658338 -0.0065658338 -1.4817501e-07 5.9936193e-08 -2.959328e-07 -2.0852843e-07 -0.0065658338 0 18465300 -0.0065658347 -0.0065658347 -1.4818148e-07 6.2182645e-08 -3.0058297e-07 -2.0614413e-07 -0.0065658347 0 18465400 -0.0065658355 -0.0065658355 -1.4817229e-07 6.4342237e-08 -3.0503551e-07 -2.0382361e-07 -0.0065658355 0 18465500 -0.0065658364 -0.0065658364 -1.4814787e-07 6.6417846e-08 -3.0929691e-07 -2.0156456e-07 -0.0065658364 0 18465600 -0.0065658372 -0.0065658372 -1.4810865e-07 6.8412289e-08 -3.1337346e-07 -1.9936476e-07 -0.0065658372 0 18465700 -0.006565838 -0.006565838 -1.4805504e-07 7.0328238e-08 -3.1727126e-07 -1.9722211e-07 -0.006565838 0 18465800 -0.0065658389 -0.0065658389 -1.4798746e-07 7.2168314e-08 -3.209962e-07 -1.9513449e-07 -0.0065658389 0 18465900 -0.0065658397 -0.0065658397 -1.4790633e-07 7.3935054e-08 -3.2455399e-07 -1.9310005e-07 -0.0065658397 0 18466000 -0.0065658405 -0.0065658405 -1.4781203e-07 7.5630892e-08 -3.2795014e-07 -1.9111685e-07 -0.0065658405 0 18466100 -0.0065658413 -0.0065658413 -1.4770498e-07 7.725819e-08 -3.3119003e-07 -1.8918311e-07 -0.0065658413 0 18466200 -0.0065658421 -0.0065658421 -1.4758558e-07 7.8819214e-08 -3.3427881e-07 -1.8729714e-07 -0.0065658421 0 18466300 -0.006565843 -0.006565843 -1.474542e-07 8.0316186e-08 -3.3722153e-07 -1.8545725e-07 -0.006565843 0 18466400 -0.0065658438 -0.0065658438 -1.4731124e-07 8.1751238e-08 -3.4002303e-07 -1.8366192e-07 -0.0065658438 0 18466500 -0.0065658446 -0.0065658446 -1.4715706e-07 8.312642e-08 -3.4268801e-07 -1.819096e-07 -0.0065658446 0 18466600 -0.0065658454 -0.0065658454 -1.4699204e-07 8.4443733e-08 -3.4522102e-07 -1.8019885e-07 -0.0065658454 0 18466700 -0.0065658462 -0.0065658462 -1.4681654e-07 8.5705115e-08 -3.4762647e-07 -1.7852825e-07 -0.0065658462 0 18466800 -0.006565847 -0.006565847 -1.4663091e-07 8.6912411e-08 -3.4990863e-07 -1.7689651e-07 -0.006565847 0 18466900 -0.0065658477 -0.0065658477 -1.464355e-07 8.8067441e-08 -3.5207163e-07 -1.753023e-07 -0.0065658477 0 18467000 -0.0065658485 -0.0065658485 -1.4623065e-07 8.9171942e-08 -3.5411946e-07 -1.7374442e-07 -0.0065658485 0 18467100 -0.0065658493 -0.0065658493 -1.4601668e-07 9.0227611e-08 -3.56056e-07 -1.7222166e-07 -0.0065658493 0 18467200 -0.0065658501 -0.0065658501 -1.4579394e-07 9.1236057e-08 -3.57885e-07 -1.7073289e-07 -0.0065658501 0 18467300 -0.0065658509 -0.0065658509 -1.4556273e-07 9.2198881e-08 -3.5961007e-07 -1.6927701e-07 -0.0065658509 0 18467400 -0.0065658516 -0.0065658516 -1.4532338e-07 9.3117605e-08 -3.6123475e-07 -1.6785298e-07 -0.0065658516 0 18467500 -0.0065658524 -0.0065658524 -1.4507617e-07 9.3993689e-08 -3.6276242e-07 -1.6645979e-07 -0.0065658524 0 18467600 -0.0065658532 -0.0065658532 -1.4482141e-07 9.482858e-08 -3.6419638e-07 -1.6509644e-07 -0.0065658532 0 18467700 -0.0065658539 -0.0065658539 -1.4455939e-07 9.5623652e-08 -3.6553981e-07 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-1.2175998e-07 1.0312731e-07 -3.5502888e-07 -1.1337838e-07 -0.0065658963 0 18474100 -0.0065658969 -0.0065658969 -1.2137962e-07 1.0293027e-07 -3.5418724e-07 -1.1288191e-07 -0.0065658969 0 18474200 -0.0065658975 -0.0065658975 -1.2100011e-07 1.0272975e-07 -3.5333935e-07 -1.1239071e-07 -0.0065658975 0 18474300 -0.0065658981 -0.0065658981 -1.2062146e-07 1.0252592e-07 -3.5248561e-07 -1.1190469e-07 -0.0065658981 0 18474400 -0.0065658987 -0.0065658987 -1.2024371e-07 1.0231893e-07 -3.5162632e-07 -1.1142373e-07 -0.0065658987 0 18474431 -0.0065658988 -0.0065658988 -1.2012678e-07 1.0225416e-07 -3.5135886e-07 -1.1127565e-07 -0.0065658988 0 Loop time of 43.7987 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656582698331 -0.00656589883534 -0.00656589884122 Force two-norm initial, final = 5.01896e-06 2.42359e-06 Force max component initial, final = 3.16963e-06 4.78376e-07 Final line search alpha, max atom move = 1 4.78376e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.587 | 39.587 | 39.587 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91366 | 0.91366 | 0.91366 | 0.0 | 2.09 Output | 0.0034773 | 0.0034773 | 0.0034773 | 0.0 | 0.01 Modify | 0.031133 | 0.031133 | 0.031133 | 0.0 | 0.07 Other | | 3.263 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18474431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18474431 -0.0065642404 -0.0065642404 0.0021934178 -0.00033172846 -7.7245971e-05 0.0069892278 -0.0065642404 0 18474500 -0.0065642437 -0.0065642437 3.1027778e-07 -1.7215749e-05 -5.2796626e-06 2.3426245e-05 -0.0065642437 0 18474600 -0.0065642455 -0.0065642455 1.718991e-07 -9.9781873e-07 2.76607e-06 -1.252554e-06 -0.0065642455 0 18474700 -0.0065642472 -0.0065642472 1.701892e-07 -9.4849894e-07 2.6772562e-06 -1.2181896e-06 -0.0065642472 0 18474800 -0.0065642488 -0.0065642488 1.682756e-07 -9.1898878e-07 2.5976069e-06 -1.1737914e-06 -0.0065642488 0 18474900 -0.0065642504 -0.0065642504 1.6615769e-07 -8.9053381e-07 2.5204297e-06 -1.1314229e-06 -0.0065642504 0 18475000 -0.0065642519 -0.0065642519 1.638582e-07 -8.6305539e-07 2.4456136e-06 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-0.0065642897 0 18480500 -0.0065642901 -0.0065642901 1.9264538e-08 -1.7189377e-07 4.6550916e-07 -2.3582178e-07 -0.0065642901 0 18480600 -0.0065642905 -0.0065642905 1.7677669e-08 -1.6708705e-07 4.5107541e-07 -2.3095535e-07 -0.0065642905 0 18480700 -0.0065642909 -0.0065642909 1.6128622e-08 -1.6241392e-07 4.3703542e-07 -2.2623564e-07 -0.0065642909 0 18480800 -0.0065642912 -0.0065642912 1.461668e-08 -1.5787027e-07 4.2337762e-07 -2.2165732e-07 -0.0065642912 0 18480900 -0.0065642916 -0.0065642916 1.3141137e-08 -1.5345211e-07 4.1009081e-07 -2.1721529e-07 -0.0065642916 0 18481000 -0.006564292 -0.006564292 1.1701267e-08 -1.4915564e-07 3.9716409e-07 -2.1290464e-07 -0.006564292 0 18481100 -0.0065642923 -0.0065642923 1.029636e-08 -1.4497715e-07 3.8458694e-07 -2.0872071e-07 -0.0065642923 0 18481200 -0.0065642927 -0.0065642927 8.9256998e-09 -1.4091305e-07 3.7234915e-07 -2.0465901e-07 -0.0065642927 0 18481300 -0.006564293 -0.006564293 7.5885781e-09 -1.3695989e-07 3.6044084e-07 -2.0071522e-07 -0.006564293 0 18481400 -0.0065642934 -0.0065642934 6.2842993e-09 -1.3311432e-07 3.4885244e-07 -1.9688522e-07 -0.0065642934 0 18481500 -0.0065642937 -0.0065642937 5.0121667e-09 -1.293731e-07 3.3757464e-07 -1.9316505e-07 -0.0065642937 0 18481600 -0.0065642941 -0.0065642941 3.771472e-09 -1.2573312e-07 3.2659845e-07 -1.8955092e-07 -0.0065642941 0 18481700 -0.0065642944 -0.0065642944 2.5615597e-09 -1.2219133e-07 3.1591517e-07 -1.8603915e-07 -0.0065642944 0 18481800 -0.0065642948 -0.0065642948 1.3817342e-09 -1.1874482e-07 3.055163e-07 -1.8262629e-07 -0.0065642948 0 18481900 -0.0065642951 -0.0065642951 2.3135216e-10 -1.1539073e-07 2.9539371e-07 -1.7930892e-07 -0.0065642951 0 18482000 -0.0065642954 -0.0065642954 -8.9026006e-10 -1.1212634e-07 2.8553942e-07 -1.7608386e-07 -0.0065642954 0 18482100 -0.0065642958 -0.0065642958 -1.9837515e-09 -1.0894902e-07 2.7594573e-07 -1.7294797e-07 -0.0065642958 0 18482200 -0.0065642961 -0.0065642961 -3.0497406e-09 -1.0585614e-07 2.6660519e-07 -1.6989827e-07 -0.0065642961 0 18482300 -0.0065642964 -0.0065642964 -4.0888694e-09 -1.0284528e-07 2.5751058e-07 -1.669319e-07 -0.0065642964 0 18482400 -0.0065642968 -0.0065642968 -5.1017488e-09 -9.9913995e-08 2.4865487e-07 -1.6404612e-07 -0.0065642968 0 18482500 -0.0065642971 -0.0065642971 -6.0889916e-09 -9.705998e-08 2.4003126e-07 -1.6123826e-07 -0.0065642971 0 18482600 -0.0065642974 -0.0065642974 -7.0511913e-09 -9.4280965e-08 2.3163317e-07 -1.5850578e-07 -0.0065642974 0 18482700 -0.0065642977 -0.0065642977 -7.988931e-09 -9.1574782e-08 2.2345419e-07 -1.558462e-07 -0.0065642977 0 18482800 -0.0065642981 -0.0065642981 -8.902788e-09 -8.8939299e-08 2.1548814e-07 -1.5325721e-07 -0.0065642981 0 18482900 -0.0065642984 -0.0065642984 -9.7933209e-09 -8.6372491e-08 2.0772902e-07 -1.507365e-07 -0.0065642984 0 18483000 -0.0065642987 -0.0065642987 -1.0661093e-08 -8.3872374e-08 2.0017097e-07 -1.4828187e-07 -0.0065642987 0 18483100 -0.006564299 -0.006564299 -1.1506634e-08 -8.1437014e-08 1.9280835e-07 -1.4589124e-07 -0.006564299 0 18483200 -0.0065642993 -0.0065642993 -1.2330486e-08 -7.9064569e-08 1.856357e-07 -1.4356259e-07 -0.0065642993 0 18483300 -0.0065642996 -0.0065642996 -1.3133166e-08 -7.6753222e-08 1.7864766e-07 -1.4129394e-07 -0.0065642996 0 18483400 -0.0065642999 -0.0065642999 -1.3915178e-08 -7.4501246e-08 1.7183911e-07 -1.390834e-07 -0.0065642999 0 18483500 -0.0065643002 -0.0065643002 -1.4677031e-08 -7.2306943e-08 1.6520504e-07 -1.3692919e-07 -0.0065643002 0 18483600 -0.0065643005 -0.0065643005 -1.5419209e-08 -7.0168671e-08 1.5874058e-07 -1.3482954e-07 -0.0065643005 0 18483700 -0.0065643008 -0.0065643008 -1.6142187e-08 -6.8084853e-08 1.5244104e-07 -1.3278275e-07 -0.0065643008 0 18483800 -0.0065643011 -0.0065643011 -1.6846437e-08 -6.6053942e-08 1.4630184e-07 -1.3078721e-07 -0.0065643011 0 18483900 -0.0065643014 -0.0065643014 -1.7532405e-08 -6.4074453e-08 1.4031857e-07 -1.2884133e-07 -0.0065643014 0 18484000 -0.0065643017 -0.0065643017 -1.8200555e-08 -6.2144938e-08 1.344869e-07 -1.2694363e-07 -0.0065643017 0 18484100 -0.006564302 -0.006564302 -1.8851315e-08 -6.0264004e-08 1.2880268e-07 -1.2509263e-07 -0.006564302 0 18484200 -0.0065643023 -0.0065643023 -1.9485111e-08 -5.8430284e-08 1.2326186e-07 -1.2328691e-07 -0.0065643023 0 18484300 -0.0065643026 -0.0065643026 -2.0102366e-08 -5.6642473e-08 1.178605e-07 -1.2152513e-07 -0.0065643026 0 18484400 -0.0065643029 -0.0065643029 -2.070347e-08 -5.4899278e-08 1.1259482e-07 -1.1980595e-07 -0.0065643029 0 18484431 -0.006564303 -0.006564303 -2.0886602e-08 -5.4367758e-08 1.1098941e-07 -1.1928146e-07 -0.006564303 0 Loop time of 43.9493 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656424036272 -0.00656430302224 -0.00656430302517 Force two-norm initial, final = 1.89866e-05 1.71242e-06 Force max component initial, final = 1.84514e-05 3.44525e-07 Final line search alpha, max atom move = 1 3.44525e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.426 | 39.426 | 39.426 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0157 | 1.0157 | 1.0157 | 0.0 | 2.31 Output | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.05 Modify | 0.031294 | 0.031294 | 0.031294 | 0.0 | 0.07 Other | | 3.453 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18484431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18484431 -0.0065614218 -0.0065614218 0.0038024209 -0.0013131856 0.0004795715 0.012240877 -0.0065614218 0 18484500 -0.0065614319 -0.0065614319 6.1926053e-07 -4.0422782e-05 2.7644785e-06 3.9516085e-05 -0.0065614319 0 18484600 -0.0065614371 -0.0065614371 3.5538845e-07 -1.082085e-06 5.6752159e-06 -3.5269656e-06 -0.0065614371 0 18484700 -0.0065614421 -0.0065614421 3.6095384e-07 -9.8410446e-07 5.4723263e-06 -3.4053603e-06 -0.0065614421 0 18484800 -0.0065614468 -0.0065614468 3.6545857e-07 -9.5013999e-07 5.3156616e-06 -3.2691459e-06 -0.0065614468 0 18484900 -0.0065614513 -0.0065614513 3.6892189e-07 -9.1775458e-07 5.1641709e-06 -3.1396506e-06 -0.0065614513 0 18485000 -0.0065614555 -0.0065614555 3.7143593e-07 -8.8672837e-07 5.0175437e-06 -3.0165075e-06 -0.0065614555 0 18485100 -0.0065614596 -0.0065614596 3.7308595e-07 -8.5699359e-07 4.87561e-06 -2.8993586e-06 -0.0065614596 0 18485200 -0.0065614634 -0.0065614634 3.7395069e-07 -8.2848669e-07 4.7382067e-06 -2.7878679e-06 -0.0065614634 0 18485300 -0.006561467 -0.006561467 3.7410283e-07 -8.0114767e-07 4.6051766e-06 -2.6817204e-06 -0.006561467 0 18485400 -0.0065614704 -0.0065614704 3.7360944e-07 -7.7491992e-07 4.4763682e-06 -2.58062e-06 -0.0065614704 0 18485500 -0.0065614737 -0.0065614737 3.7253244e-07 -7.4974993e-07 4.3516361e-06 -2.4842889e-06 -0.0065614737 0 18485600 -0.0065614768 -0.0065614768 3.7092887e-07 -7.2558719e-07 4.2308398e-06 -2.392466e-06 -0.0065614768 0 18485700 -0.0065614798 -0.0065614798 3.6885139e-07 -7.0238393e-07 4.1138443e-06 -2.3049062e-06 -0.0065614798 0 18485800 -0.0065614826 -0.0065614826 3.6634847e-07 -6.8009498e-07 4.0005194e-06 -2.221379e-06 -0.0065614826 0 18485900 -0.0065614852 -0.0065614852 3.6346477e-07 -6.5867764e-07 3.8907396e-06 -2.1416677e-06 -0.0065614852 0 18486000 -0.0065614878 -0.0065614878 3.6024143e-07 -6.3809146e-07 3.7843843e-06 -2.0655686e-06 -0.0065614878 0 18486100 -0.0065614902 -0.0065614902 3.5671626e-07 -6.1829821e-07 3.681337e-06 -1.99289e-06 -0.0065614902 0 18486200 -0.0065614926 -0.0065614926 3.5292407e-07 -5.9926164e-07 3.5814856e-06 -1.9234517e-06 -0.0065614926 0 18486300 -0.0065614948 -0.0065614948 3.4889684e-07 -5.8094744e-07 3.4847219e-06 -1.857084e-06 -0.0065614948 0 18486400 -0.0065614969 -0.0065614969 3.4466393e-07 -5.6332309e-07 3.3909419e-06 -1.793627e-06 -0.0065614969 0 18486500 -0.0065614989 -0.0065614989 3.4025231e-07 -5.4635774e-07 3.300045e-06 -1.7329303e-06 -0.0065614989 0 18486600 -0.0065615008 -0.0065615008 3.3568671e-07 -5.3002218e-07 3.2119345e-06 -1.6748522e-06 -0.0065615008 0 18486700 -0.0065615027 -0.0065615027 3.3098977e-07 -5.1428865e-07 3.126517e-06 -1.6192591e-06 -0.0065615027 0 18486800 -0.0065615045 -0.0065615045 3.2618224e-07 -4.9913085e-07 3.0437026e-06 -1.566025e-06 -0.0065615045 0 18486900 -0.0065615061 -0.0065615061 3.2128312e-07 -4.8452376e-07 2.9634044e-06 -1.5150313e-06 -0.0065615061 0 18487000 -0.0065615078 -0.0065615078 3.1630973e-07 -4.7044368e-07 2.8855389e-06 -1.466166e-06 -0.0065615078 0 18487100 -0.0065615093 -0.0065615093 3.112779e-07 -4.5686804e-07 2.8100252e-06 -1.4193234e-06 -0.0065615093 0 18487200 -0.0065615108 -0.0065615108 3.0620207e-07 -4.4377543e-07 2.7367855e-06 -1.3744039e-06 -0.0065615108 0 18487300 -0.0065615122 -0.0065615122 3.0109537e-07 -4.3114545e-07 2.6657448e-06 -1.3313133e-06 -0.0065615122 0 18487400 -0.0065615136 -0.0065615136 2.9596976e-07 -4.1895876e-07 2.5968306e-06 -1.2899626e-06 -0.0065615136 0 18487500 -0.0065615149 -0.0065615149 2.9083606e-07 -4.0719691e-07 2.529973e-06 -1.2502679e-06 -0.0065615149 0 18487600 -0.0065615162 -0.0065615162 2.8570412e-07 -3.9584235e-07 2.4651045e-06 -1.2121498e-06 -0.0065615162 0 18487700 -0.0065615174 -0.0065615174 2.8058281e-07 -3.8487839e-07 2.4021602e-06 -1.1755334e-06 -0.0065615174 0 18487800 -0.0065615186 -0.0065615186 2.7548017e-07 -3.7428911e-07 2.3410771e-06 -1.1403475e-06 -0.0065615186 0 18487900 -0.0065615197 -0.0065615197 2.704034e-07 -3.6405937e-07 2.2817948e-06 -1.1065252e-06 -0.0065615197 0 18488000 -0.0065615208 -0.0065615208 2.6535901e-07 -3.5417471e-07 2.2242546e-06 -1.0740029e-06 -0.0065615208 0 18488100 -0.0065615218 -0.0065615218 2.6035279e-07 -3.4462139e-07 2.1684002e-06 -1.0427205e-06 -0.0065615218 0 18488200 -0.0065615229 -0.0065615229 2.5538994e-07 -3.3538625e-07 2.1141771e-06 -1.012621e-06 -0.0065615229 0 18488300 -0.0065615238 -0.0065615238 2.5047506e-07 -3.2645676e-07 2.0615325e-06 -9.8365062e-07 -0.0065615238 0 18488400 -0.0065615248 -0.0065615248 2.4561223e-07 -3.1782099e-07 2.0104159e-06 -9.5575819e-07 -0.0065615248 0 18488500 -0.0065615257 -0.0065615257 2.4080504e-07 -3.0946751e-07 1.960778e-06 -9.2889532e-07 -0.0065615257 0 18488600 -0.0065615265 -0.0065615265 2.3605665e-07 -3.0138543e-07 1.9125715e-06 -9.0301608e-07 -0.0065615265 0 18488700 -0.0065615274 -0.0065615274 2.313698e-07 -2.9356433e-07 1.8657507e-06 -8.7807694e-07 -0.0065615274 0 18488800 -0.0065615282 -0.0065615282 2.2674684e-07 -2.8599428e-07 1.8202714e-06 -8.5403659e-07 -0.0065615282 0 18488900 -0.006561529 -0.006561529 2.221898e-07 -2.7866576e-07 1.776091e-06 -8.3085581e-07 -0.006561529 0 18489000 -0.0065615298 -0.0065615298 2.1770038e-07 -2.7156969e-07 1.7331682e-06 -8.0849735e-07 -0.0065615298 0 18489100 -0.0065615305 -0.0065615305 2.1328e-07 -2.6469736e-07 1.6914633e-06 -7.869259e-07 -0.0065615305 0 18489200 -0.0065615312 -0.0065615312 2.089298e-07 -2.5804047e-07 1.6509377e-06 -7.6610785e-07 -0.0065615312 0 18489300 -0.0065615319 -0.0065615319 2.046507e-07 -2.5159104e-07 1.6115544e-06 -7.4601127e-07 -0.0065615319 0 18489400 -0.0065615326 -0.0065615326 2.0044339e-07 -2.4534148e-07 1.5732775e-06 -7.2660584e-07 -0.0065615326 0 18489500 -0.0065615333 -0.0065615333 1.9630834e-07 -2.3928448e-07 1.5360722e-06 -7.0786267e-07 -0.0065615333 0 18489600 -0.0065615339 -0.0065615339 1.922459e-07 -2.3341304e-07 1.4999051e-06 -6.8975432e-07 -0.0065615339 0 18489700 -0.0065615345 -0.0065615345 1.8825619e-07 -2.2772049e-07 1.4647437e-06 -6.7225466e-07 -0.0065615345 0 18489800 -0.0065615351 -0.0065615351 1.8433921e-07 -2.2220039e-07 1.4305568e-06 -6.5533881e-07 -0.0065615351 0 18489900 -0.0065615357 -0.0065615357 1.8049481e-07 -2.1684661e-07 1.3973142e-06 -6.3898311e-07 -0.0065615357 0 18490000 -0.0065615363 -0.0065615363 1.7672277e-07 -2.1165322e-07 1.3649865e-06 -6.2316497e-07 -0.0065615363 0 18490100 -0.0065615368 -0.0065615368 1.7302267e-07 -2.0661462e-07 1.3335455e-06 -6.078629e-07 -0.0065615368 0 18490200 -0.0065615374 -0.0065615374 1.6939406e-07 -2.0172533e-07 1.3029639e-06 -5.9305642e-07 -0.0065615374 0 18490300 -0.0065615379 -0.0065615379 1.6583639e-07 -1.9698017e-07 1.2732153e-06 -5.7872598e-07 -0.0065615379 0 18490400 -0.0065615384 -0.0065615384 1.6234902e-07 -1.9237413e-07 1.2442741e-06 -5.6485295e-07 -0.0065615384 0 18490500 -0.0065615389 -0.0065615389 1.5893125e-07 -1.8790241e-07 1.2161157e-06 -5.5141954e-07 -0.0065615389 0 18490600 -0.0065615394 -0.0065615394 1.5558228e-07 -1.8356042e-07 1.1887161e-06 -5.384088e-07 -0.0065615394 0 18490700 -0.0065615399 -0.0065615399 1.5230133e-07 -1.7934372e-07 1.1620522e-06 -5.2580452e-07 -0.0065615399 0 18490800 -0.0065615403 -0.0065615403 1.4908751e-07 -1.7524805e-07 1.1361018e-06 -5.1359122e-07 -0.0065615403 0 18490900 -0.0065615408 -0.0065615408 1.4593992e-07 -1.7126933e-07 1.1108432e-06 -5.017541e-07 -0.0065615408 0 18491000 -0.0065615412 -0.0065615412 1.4285761e-07 -1.6740362e-07 1.0862555e-06 -4.9027907e-07 -0.0065615412 0 18491100 -0.0065615416 -0.0065615416 1.3983959e-07 -1.6364716e-07 1.0623185e-06 -4.7915261e-07 -0.0065615416 0 18491200 -0.0065615421 -0.0065615421 1.3688486e-07 -1.5999631e-07 1.0390127e-06 -4.6836181e-07 -0.0065615421 0 18491300 -0.0065615425 -0.0065615425 1.3399241e-07 -1.5644757e-07 1.0163191e-06 -4.5789432e-07 -0.0065615425 0 18491400 -0.0065615429 -0.0065615429 1.3116118e-07 -1.5299759e-07 9.9421948e-07 -4.4773834e-07 -0.0065615429 0 18491500 -0.0065615433 -0.0065615433 1.2839014e-07 -1.4964312e-07 9.7269607e-07 -4.3788253e-07 -0.0065615433 0 18491600 -0.0065615437 -0.0065615437 1.256782e-07 -1.4638105e-07 9.5173175e-07 -4.283161e-07 -0.0065615437 0 18491700 -0.006561544 -0.006561544 1.230243e-07 -1.4320838e-07 9.3130995e-07 -4.1902866e-07 -0.006561544 0 18491800 -0.0065615444 -0.0065615444 1.2042736e-07 -1.4012223e-07 9.1141461e-07 -4.100103e-07 -0.0065615444 0 18491900 -0.0065615448 -0.0065615448 1.1788631e-07 -1.3711981e-07 8.920302e-07 -4.0125148e-07 -0.0065615448 0 18492000 -0.0065615451 -0.0065615451 1.1540006e-07 -1.3419844e-07 8.731417e-07 -3.9274307e-07 -0.0065615451 0 18492100 -0.0065615455 -0.0065615455 1.1296754e-07 -1.3135555e-07 8.5473455e-07 -3.8447638e-07 -0.0065615455 0 18492200 -0.0065615458 -0.0065615458 1.1058768e-07 -1.2858864e-07 8.3679466e-07 -3.7644299e-07 -0.0065615458 0 18492300 -0.0065615461 -0.0065615461 1.082594e-07 -1.2589533e-07 8.1930839e-07 -3.6863485e-07 -0.0065615461 0 18492400 -0.0065615465 -0.0065615465 1.0598166e-07 -1.2327329e-07 8.0226254e-07 -3.6104427e-07 -0.0065615465 0 18492500 -0.0065615468 -0.0065615468 1.037534e-07 -1.207203e-07 7.8564432e-07 -3.5366383e-07 -0.0065615468 0 18492600 -0.0065615471 -0.0065615471 1.0157358e-07 -1.1823421e-07 7.6944137e-07 -3.4648643e-07 -0.0065615471 0 18492700 -0.0065615474 -0.0065615474 9.9441172e-08 -1.1581295e-07 7.5364169e-07 -3.3950522e-07 -0.0065615474 0 18492800 -0.0065615477 -0.0065615477 9.7355162e-08 -1.1345452e-07 7.3823367e-07 -3.3271367e-07 -0.0065615477 0 18492900 -0.006561548 -0.006561548 9.5314552e-08 -1.1115698e-07 7.2320608e-07 -3.2610545e-07 -0.006561548 0 18493000 -0.0065615483 -0.0065615483 9.3318333e-08 -1.0891847e-07 7.0854801e-07 -3.1967454e-07 -0.0065615483 0 18493100 -0.0065615486 -0.0065615486 9.1365535e-08 -1.0673722e-07 6.9424892e-07 -3.134151e-07 -0.0065615486 0 18493200 -0.0065615489 -0.0065615489 8.945521e-08 -1.0461145e-07 6.8029861e-07 -3.0732153e-07 -0.0065615489 0 18493300 -0.0065615492 -0.0065615492 8.7586393e-08 -1.0253951e-07 6.6668715e-07 -3.0138846e-07 -0.0065615492 0 18493400 -0.0065615494 -0.0065615494 8.5758158e-08 -1.0051979e-07 6.5340497e-07 -2.9561071e-07 -0.0065615494 0 18493500 -0.0065615497 -0.0065615497 8.3969587e-08 -9.8550714e-08 6.4044278e-07 -2.8998331e-07 -0.0065615497 0 18493600 -0.00656155 -0.00656155 8.2219784e-08 -9.6630774e-08 6.2779157e-07 -2.8450144e-07 -0.00656155 0 18493700 -0.0065615502 -0.0065615502 8.0507863e-08 -9.475851e-08 6.1544262e-07 -2.7916052e-07 -0.0065615502 0 18493800 -0.0065615505 -0.0065615505 7.8832957e-08 -9.293251e-08 6.0338747e-07 -2.7395609e-07 -0.0065615505 0 18493900 -0.0065615507 -0.0065615507 7.7194216e-08 -9.1151426e-08 5.9161794e-07 -2.6888387e-07 -0.0065615507 0 18494000 -0.006561551 -0.006561551 7.5590794e-08 -8.9413937e-08 5.8012606e-07 -2.6393974e-07 -0.006561551 0 18494100 -0.0065615512 -0.0065615512 7.4021884e-08 -8.7718757e-08 5.6890415e-07 -2.5911974e-07 -0.0065615512 0 18494200 -0.0065615515 -0.0065615515 7.2486688e-08 -8.6064669e-08 5.5794476e-07 -2.5442003e-07 -0.0065615515 0 18494300 -0.0065615517 -0.0065615517 7.0984408e-08 -8.4450483e-08 5.4724063e-07 -2.4983693e-07 -0.0065615517 0 18494400 -0.006561552 -0.006561552 6.9514285e-08 -8.2875037e-08 5.3678478e-07 -2.4536688e-07 -0.006561552 0 18494431 -0.006561552 -0.006561552 6.906496e-08 -8.2394337e-08 5.335928e-07 -2.4400358e-07 -0.006561552 0 Loop time of 43.9945 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656142181547 -0.00656155202443 -0.00656155202676 Force two-norm initial, final = 3.33903e-05 1.52657e-06 Force max component initial, final = 3.23199e-05 2.4988e-07 Final line search alpha, max atom move = 1 2.4988e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1345 | 1.1345 | 1.1345 | 0.0 | 2.58 Output | 0.019829 | 0.019829 | 0.019829 | 0.0 | 0.05 Modify | 0.031288 | 0.031288 | 0.031288 | 0.0 | 0.07 Other | | 3.306 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18494431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18494431 -0.0065577888 -0.0065577888 0.0049918275 -0.0021191475 0.00091817576 0.016176454 -0.0065577888 0 18494500 -0.0065578069 -0.0065578069 9.2431738e-07 -5.6071827e-05 9.3177436e-06 4.9527036e-05 -0.0065578069 0 18494600 -0.0065578165 -0.0065578165 5.4914643e-07 3.3506454e-07 7.7561271e-06 -6.4437523e-06 -0.0065578165 0 18494700 -0.0065578256 -0.0065578256 5.6197985e-07 4.2628758e-07 7.4647554e-06 -6.2051034e-06 -0.0065578256 0 18494800 -0.0065578342 -0.0065578342 5.7274748e-07 4.224782e-07 7.2483796e-06 -5.9526154e-06 -0.0065578342 0 18494900 -0.0065578423 -0.0065578423 5.8151615e-07 4.1807351e-07 7.0395047e-06 -5.7130298e-06 -0.0065578423 0 18495000 -0.0065578501 -0.0065578501 5.8846499e-07 4.1334909e-07 6.8376485e-06 -5.4856026e-06 -0.0065578501 0 18495100 -0.0065578574 -0.0065578574 5.937592e-07 4.0834766e-07 6.642551e-06 -5.2696211e-06 -0.0065578574 0 18495200 -0.0065578643 -0.0065578643 5.9755091e-07 4.0310767e-07 6.4539632e-06 -5.0644182e-06 -0.0065578643 0 18495300 -0.006557871 -0.006557871 5.9998015e-07 3.976641e-07 6.2716461e-06 -4.8693698e-06 -0.006557871 0 18495400 -0.0065578772 -0.0065578772 6.011758e-07 3.9204881e-07 6.0953701e-06 -4.6838916e-06 -0.0065578772 0 18495500 -0.0065578832 -0.0065578832 6.0125643e-07 3.8629077e-07 5.924915e-06 -4.5074365e-06 -0.0065578832 0 18495600 -0.0065578889 -0.0065578889 6.0033111e-07 3.8041627e-07 5.760069e-06 -4.339492e-06 -0.0065578889 0 18495700 -0.0065578943 -0.0065578943 5.985001e-07 3.7444921e-07 5.6006289e-06 -4.1795778e-06 -0.0065578943 0 18495800 -0.0065578994 -0.0065578994 5.9585557e-07 3.6841121e-07 5.4463993e-06 -4.0272438e-06 -0.0065578994 0 18495900 -0.0065579043 -0.0065579043 5.9248218e-07 3.6232183e-07 5.2971925e-06 -3.8820678e-06 -0.0065579043 0 18496000 -0.006557909 -0.006557909 5.8845766e-07 3.5619878e-07 5.1528283e-06 -3.7436541e-06 -0.006557909 0 18496100 -0.0065579134 -0.0065579134 5.8385338e-07 3.5005798e-07 5.0131331e-06 -3.6116309e-06 -0.0065579134 0 18496200 -0.0065579177 -0.0065579177 5.7873478e-07 3.4391379e-07 4.8779404e-06 -3.4856498e-06 -0.0065579177 0 18496300 -0.0065579217 -0.0065579217 5.731619e-07 3.3777913e-07 4.7470899e-06 -3.3653833e-06 -0.0065579217 0 18496400 -0.0065579256 -0.0065579256 5.671897e-07 3.3166554e-07 4.6204276e-06 -3.250524e-06 -0.0065579256 0 18496500 -0.0065579293 -0.0065579293 5.6086855e-07 3.2558333e-07 4.4978052e-06 -3.1407829e-06 -0.0065579293 0 18496600 -0.0065579328 -0.0065579328 5.5424453e-07 3.1954173e-07 4.3790804e-06 -3.0358885e-06 -0.0065579328 0 18496700 -0.0065579362 -0.0065579362 5.4735974e-07 3.1354891e-07 4.2641159e-06 -2.9355855e-06 -0.0065579362 0 18496800 -0.0065579394 -0.0065579394 5.4025269e-07 3.0761211e-07 4.1527798e-06 -2.8396339e-06 -0.0065579394 0 18496900 -0.0065579426 -0.0065579426 5.329585e-07 3.017377e-07 4.0449455e-06 -2.7478076e-06 -0.0065579426 0 18497000 -0.0065579455 -0.0065579455 5.255092e-07 2.9593125e-07 3.9404905e-06 -2.6598942e-06 -0.0065579455 0 18497100 -0.0065579484 -0.0065579484 5.1793399e-07 2.9019767e-07 3.8392976e-06 -2.5756933e-06 -0.0065579484 0 18497200 -0.0065579511 -0.0065579511 5.1025939e-07 2.8454114e-07 3.7412535e-06 -2.4950164e-06 -0.0065579511 0 18497300 -0.0065579538 -0.0065579538 5.0250955e-07 2.7896529e-07 3.6462493e-06 -2.417686e-06 -0.0065579538 0 18497400 -0.0065579563 -0.0065579563 4.9470635e-07 2.7347319e-07 3.5541803e-06 -2.3435345e-06 -0.0065579563 0 18497500 -0.0065579587 -0.0065579587 4.8686964e-07 2.6806742e-07 3.4649455e-06 -2.272404e-06 -0.0065579587 0 18497600 -0.0065579611 -0.0065579611 4.7901736e-07 2.627501e-07 3.3784478e-06 -2.2041458e-06 -0.0065579611 0 18497700 -0.0065579633 -0.0065579633 4.7116572e-07 2.5752295e-07 3.2945934e-06 -2.1386192e-06 -0.0065579633 0 18497800 -0.0065579655 -0.0065579655 4.6332933e-07 2.5238733e-07 3.2132923e-06 -2.0756917e-06 -0.0065579655 0 18497900 -0.0065579676 -0.0065579676 4.5552131e-07 2.4734422e-07 3.1344577e-06 -2.015238e-06 -0.0065579676 0 18498000 -0.0065579696 -0.0065579696 4.4775345e-07 2.4239436e-07 3.0580059e-06 -1.9571399e-06 -0.0065579696 0 18498100 -0.0065579715 -0.0065579715 4.4003628e-07 2.3753816e-07 2.9838563e-06 -1.9012857e-06 -0.0065579715 0 18498200 -0.0065579734 -0.0065579734 4.323792e-07 2.3277583e-07 2.9119314e-06 -1.8475696e-06 -0.0065579734 0 18498300 -0.0065579752 -0.0065579752 4.2479056e-07 2.2810732e-07 2.8421561e-06 -1.7958918e-06 -0.0065579752 0 18498400 -0.0065579769 -0.0065579769 4.1727774e-07 2.235324e-07 2.7744586e-06 -1.7461578e-06 -0.0065579769 0 18498500 -0.0065579786 -0.0065579786 4.0984724e-07 2.1905065e-07 2.7087692e-06 -1.6982781e-06 -0.0065579786 0 18498600 -0.0065579803 -0.0065579803 4.0250476e-07 2.1466151e-07 2.645021e-06 -1.6521682e-06 -0.0065579803 0 18498700 -0.0065579818 -0.0065579818 3.9525526e-07 2.1036426e-07 2.5831494e-06 -1.6077479e-06 -0.0065579818 0 18498800 -0.0065579834 -0.0065579834 3.8810302e-07 2.0615807e-07 2.5230922e-06 -1.5649412e-06 -0.0065579834 0 18498900 -0.0065579848 -0.0065579848 3.8105172e-07 2.0204198e-07 2.4647894e-06 -1.5236762e-06 -0.0065579848 0 18499000 -0.0065579863 -0.0065579863 3.7410445e-07 1.9801495e-07 2.408183e-06 -1.4838846e-06 -0.0065579863 0 18499100 -0.0065579877 -0.0065579877 3.672638e-07 1.9407586e-07 2.3532174e-06 -1.4455018e-06 -0.0065579877 0 18499200 -0.006557989 -0.006557989 3.6053189e-07 1.9022349e-07 2.2998386e-06 -1.4084664e-06 -0.006557989 0 18499300 -0.0065579903 -0.0065579903 3.5391041e-07 1.8645658e-07 2.2479948e-06 -1.3727201e-06 -0.0065579903 0 18499400 -0.0065579916 -0.0065579916 3.4740067e-07 1.8277381e-07 2.1976358e-06 -1.3382076e-06 -0.0065579916 0 18499500 -0.0065579928 -0.0065579928 3.4100363e-07 1.791738e-07 2.1487135e-06 -1.3048764e-06 -0.0065579928 0 18499600 -0.006557994 -0.006557994 3.347199e-07 1.7565517e-07 2.1011812e-06 -1.2726766e-06 -0.006557994 0 18499700 -0.0065579952 -0.0065579952 3.2854985e-07 1.7221646e-07 2.0549938e-06 -1.2415608e-06 -0.0065579952 0 18499800 -0.0065579963 -0.0065579963 3.2249355e-07 1.6885623e-07 2.0101082e-06 -1.2114838e-06 -0.0065579963 0 18499900 -0.0065579974 -0.0065579974 3.1655086e-07 1.6557299e-07 1.9664823e-06 -1.1824028e-06 -0.0065579974 0 18500000 -0.0065579985 -0.0065579985 3.1072141e-07 1.6236526e-07 1.9240759e-06 -1.1542769e-06 -0.0065579985 0 18500100 -0.0065579995 -0.0065579995 3.0500464e-07 1.5923152e-07 1.8828498e-06 -1.1270674e-06 -0.0065579995 0 18500200 -0.0065580005 -0.0065580005 2.9939986e-07 1.5617029e-07 1.8427665e-06 -1.1007372e-06 -0.0065580005 0 18500300 -0.0065580015 -0.0065580015 2.9390616e-07 1.5318004e-07 1.8037896e-06 -1.0752511e-06 -0.0065580015 0 18500400 -0.0065580024 -0.0065580024 2.8852254e-07 1.5025928e-07 1.765884e-06 -1.0505757e-06 -0.0065580024 0 18500500 -0.0065580034 -0.0065580034 2.8324789e-07 1.4740651e-07 1.729016e-06 -1.0266788e-06 -0.0065580034 0 18500600 -0.0065580043 -0.0065580043 2.7808098e-07 1.4462025e-07 1.6931527e-06 -1.00353e-06 -0.0065580043 0 18500700 -0.0065580052 -0.0065580052 2.7302046e-07 1.4189901e-07 1.6582626e-06 -9.8110021e-07 -0.0065580052 0 18500800 -0.006558006 -0.006558006 2.6806495e-07 1.3924133e-07 1.6243152e-06 -9.5936169e-07 -0.006558006 0 18500900 -0.0065580069 -0.0065580069 2.6321295e-07 1.3664575e-07 1.5912811e-06 -9.3828799e-07 -0.0065580069 0 18501000 -0.0065580077 -0.0065580077 2.5846295e-07 1.3411087e-07 1.5591317e-06 -9.1785378e-07 -0.0065580077 0 18501100 -0.0065580085 -0.0065580085 2.5381336e-07 1.3163525e-07 1.5278397e-06 -8.9803494e-07 -0.0065580085 0 18501200 -0.0065580093 -0.0065580093 2.4926255e-07 1.292175e-07 1.4973785e-06 -8.788084e-07 -0.0065580093 0 18501300 -0.0065580101 -0.0065580101 2.4480886e-07 1.2685625e-07 1.4677224e-06 -8.6015212e-07 -0.0065580101 0 18501400 -0.0065580108 -0.0065580108 2.4045061e-07 1.2455016e-07 1.4388467e-06 -8.4204503e-07 -0.0065580108 0 18501500 -0.0065580116 -0.0065580116 2.3618609e-07 1.2229787e-07 1.4107274e-06 -8.2446697e-07 -0.0065580116 0 18501600 -0.0065580123 -0.0065580123 2.3201356e-07 1.200981e-07 1.3833413e-06 -8.0739871e-07 -0.0065580123 0 18501700 -0.006558013 -0.006558013 2.279313e-07 1.1794955e-07 1.3566661e-06 -7.9082175e-07 -0.006558013 0 18501800 -0.0065580137 -0.0065580137 2.2393756e-07 1.1585097e-07 1.3306802e-06 -7.7471849e-07 -0.0065580137 0 18501900 -0.0065580143 -0.0065580143 2.200306e-07 1.1380113e-07 1.3053627e-06 -7.5907201e-07 -0.0065580143 0 18502000 -0.006558015 -0.006558015 2.1620868e-07 1.117988e-07 1.2806934e-06 -7.4386611e-07 -0.006558015 0 18502100 -0.0065580156 -0.0065580156 2.1247006e-07 1.0984282e-07 1.2566527e-06 -7.2908532e-07 -0.0065580156 0 18502200 -0.0065580163 -0.0065580163 2.0881301e-07 1.0793201e-07 1.2332218e-06 -7.1471478e-07 -0.0065580163 0 18502300 -0.0065580169 -0.0065580169 2.0523582e-07 1.0606525e-07 1.2103824e-06 -7.0074022e-07 -0.0065580169 0 18502400 -0.0065580175 -0.0065580175 2.0173679e-07 1.0424142e-07 1.188117e-06 -6.8714801e-07 -0.0065580175 0 18502500 -0.0065580181 -0.0065580181 1.9831424e-07 1.0245944e-07 1.1664083e-06 -6.7392502e-07 -0.0065580181 0 18502600 -0.0065580187 -0.0065580187 1.9496646e-07 1.0071823e-07 1.1452399e-06 -6.6105874e-07 -0.0065580187 0 18502700 -0.0065580192 -0.0065580192 1.9169184e-07 9.9016778e-08 1.1245958e-06 -6.4853706e-07 -0.0065580192 0 18502800 -0.0065580198 -0.0065580198 1.8848874e-07 9.735406e-08 1.1044606e-06 -6.3634846e-07 -0.0065580198 0 18502900 -0.0065580203 -0.0065580203 1.8535556e-07 9.5729082e-08 1.0848194e-06 -6.2448178e-07 -0.0065580203 0 18503000 -0.0065580209 -0.0065580209 1.822907e-07 9.4140885e-08 1.0656576e-06 -6.1292637e-07 -0.0065580209 0 18503100 -0.0065580214 -0.0065580214 1.7929261e-07 9.2588518e-08 1.0469613e-06 -6.0167198e-07 -0.0065580214 0 18503200 -0.0065580219 -0.0065580219 1.7635976e-07 9.1071078e-08 1.0287169e-06 -5.9070874e-07 -0.0065580219 0 18503300 -0.0065580224 -0.0065580224 1.7349063e-07 8.9587664e-08 1.0109114e-06 -5.800272e-07 -0.0065580224 0 18503400 -0.0065580229 -0.0065580229 1.7068374e-07 8.8137389e-08 9.9353209e-07 -5.6961825e-07 -0.0065580229 0 18503500 -0.0065580234 -0.0065580234 1.6793765e-07 8.6719426e-08 9.7656667e-07 -5.5947313e-07 -0.0065580234 0 18503600 -0.0065580239 -0.0065580239 1.6525092e-07 8.5332915e-08 9.6000326e-07 -5.4958343e-07 -0.0065580239 0 18503700 -0.0065580244 -0.0065580244 1.6262215e-07 8.3977068e-08 9.4383039e-07 -5.3994102e-07 -0.0065580244 0 18503800 -0.0065580248 -0.0065580248 1.6004996e-07 8.265109e-08 9.2803692e-07 -5.3053814e-07 -0.0065580248 0 18503900 -0.0065580253 -0.0065580253 1.5753301e-07 8.1354218e-08 9.1261208e-07 -5.2136727e-07 -0.0065580253 0 18504000 -0.0065580257 -0.0065580257 1.5506998e-07 8.008569e-08 8.9754542e-07 -5.1242119e-07 -0.0065580257 0 18504100 -0.0065580262 -0.0065580262 1.5265958e-07 7.8844797e-08 8.8282686e-07 -5.0369292e-07 -0.0065580262 0 18504200 -0.0065580266 -0.0065580266 1.5030054e-07 7.7630811e-08 8.6844659e-07 -4.9517577e-07 -0.0065580266 0 18504300 -0.006558027 -0.006558027 1.4799164e-07 7.6443054e-08 8.5439515e-07 -4.8686328e-07 -0.006558027 0 18504400 -0.0065580274 -0.0065580274 1.4573167e-07 7.5280856e-08 8.4066337e-07 -4.7874923e-07 -0.0065580274 0 18504431 -0.0065580276 -0.0065580276 1.4504082e-07 7.4925657e-08 8.3647002e-07 -4.7627322e-07 -0.0065580276 0 Loop time of 43.991 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655778881905 -0.00655802755143 -0.00655802755554 Force two-norm initial, final = 4.43461e-05 2.02762e-06 Force max component initial, final = 4.27214e-05 4.85862e-07 Final line search alpha, max atom move = 1 4.85862e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.281 | 39.281 | 39.281 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1131 | 1.1131 | 1.1131 | 0.0 | 2.53 Output | 0.003433 | 0.003433 | 0.003433 | 0.0 | 0.01 Modify | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.20 Other | | 3.505 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18504431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18504431 -0.0065540417 -0.0065540417 0.0053038756 -0.002725653 0.00083621857 0.017801061 -0.0065540417 0 18504500 -0.0065540645 -0.0065540645 1.2705108e-06 -5.9965816e-05 1.1608401e-05 5.2168948e-05 -0.0065540645 0 18504600 -0.0065540772 -0.0065540772 8.3754487e-07 2.7754899e-06 8.6740969e-06 -8.9369522e-06 -0.0065540772 0 18504700 -0.0065540893 -0.0065540893 8.4961918e-07 2.8036587e-06 8.3432329e-06 -8.598034e-06 -0.0065540893 0 18504800 -0.0065541007 -0.0065541007 8.5910007e-07 2.7288446e-06 8.0980778e-06 -8.2496221e-06 -0.0065541007 0 18504900 -0.0065541115 -0.0065541115 8.6610296e-07 2.6559239e-06 7.8616774e-06 -7.9192924e-06 -0.0065541115 0 18505000 -0.0065541218 -0.0065541218 8.7086525e-07 2.5851011e-06 7.6334654e-06 -7.6059708e-06 -0.0065541218 0 18505100 -0.0065541315 -0.0065541315 8.736049e-07 2.5163255e-06 7.413128e-06 -7.3086387e-06 -0.0065541315 0 18505200 -0.0065541408 -0.0065541408 8.7452185e-07 2.4495455e-06 7.2003648e-06 -7.0263448e-06 -0.0065541408 0 18505300 -0.0065541495 -0.0065541495 8.7379939e-07 2.3847103e-06 6.9948881e-06 -6.7582003e-06 -0.0065541495 0 18505400 -0.0065541579 -0.0065541579 8.7160552e-07 2.3217692e-06 6.7964222e-06 -6.5033748e-06 -0.0065541579 0 18505500 -0.0065541659 -0.0065541659 8.6809418e-07 2.2606721e-06 6.6047024e-06 -6.261092e-06 -0.0065541659 0 18505600 -0.0065541734 -0.0065541734 8.6340634e-07 2.2013694e-06 6.4194754e-06 -6.0306258e-06 -0.0065541734 0 18505700 -0.0065541807 -0.0065541807 8.57671e-07 2.1438124e-06 6.2404977e-06 -5.8112971e-06 -0.0065541807 0 18505800 -0.0065541875 -0.0065541875 8.5100624e-07 2.0879528e-06 6.0675361e-06 -5.6024701e-06 -0.0065541875 0 18505900 -0.0065541941 -0.0065541941 8.4352001e-07 2.0337433e-06 5.9003666e-06 -5.4035499e-06 -0.0065541941 0 18506000 -0.0065542004 -0.0065542004 8.3531097e-07 1.9811374e-06 5.7387745e-06 -5.213979e-06 -0.0065542004 0 18506100 -0.0065542064 -0.0065542064 8.2646921e-07 1.9300894e-06 5.5825535e-06 -5.0332353e-06 -0.0065542064 0 18506200 -0.0065542121 -0.0065542121 8.1707699e-07 1.8805546e-06 5.4315056e-06 -4.8608293e-06 -0.0065542121 0 18506300 -0.0065542176 -0.0065542176 8.0720929e-07 1.8324892e-06 5.2854408e-06 -4.6963021e-06 -0.0065542176 0 18506400 -0.0065542228 -0.0065542228 7.9693444e-07 1.7858502e-06 5.1441765e-06 -4.5392234e-06 -0.0065542228 0 18506500 -0.0065542278 -0.0065542278 7.8631469e-07 1.7405956e-06 5.0075376e-06 -4.3891892e-06 -0.0065542278 0 18506600 -0.0065542326 -0.0065542326 7.7540663e-07 1.6966846e-06 4.8753557e-06 -4.2458204e-06 -0.0065542326 0 18506700 -0.0065542372 -0.0065542372 7.6426166e-07 1.654077e-06 4.747469e-06 -4.108761e-06 -0.0065542372 0 18506800 -0.0065542417 -0.0065542417 7.529265e-07 1.612734e-06 4.6237222e-06 -3.9776767e-06 -0.0065542417 0 18506900 -0.0065542459 -0.0065542459 7.4144341e-07 1.5726173e-06 4.503966e-06 -3.852253e-06 -0.0065542459 0 18507000 -0.00655425 -0.00655425 7.2985071e-07 1.5336899e-06 4.3880568e-06 -3.7321946e-06 -0.00655425 0 18507100 -0.0065542539 -0.0065542539 7.1818302e-07 1.4959158e-06 4.2758568e-06 -3.6172235e-06 -0.0065542539 0 18507200 -0.0065542577 -0.0065542577 7.0647156e-07 1.4592596e-06 4.1672334e-06 -3.5070784e-06 -0.0065542577 0 18507300 -0.0065542614 -0.0065542614 6.9474448e-07 1.4236873e-06 4.0620592e-06 -3.4015131e-06 -0.0065542614 0 18507400 -0.0065542649 -0.0065542649 6.8302708e-07 1.3891656e-06 3.9602116e-06 -3.300296e-06 -0.0065542649 0 18507500 -0.0065542683 -0.0065542683 6.7134201e-07 1.355662e-06 3.8615728e-06 -3.2032088e-06 -0.0065542683 0 18507600 -0.0065542715 -0.0065542715 6.5970959e-07 1.3231452e-06 3.7660294e-06 -3.1100459e-06 -0.0065542715 0 18507700 -0.0065542747 -0.0065542747 6.4814794e-07 1.2915846e-06 3.6734725e-06 -3.0206133e-06 -0.0065542747 0 18507800 -0.0065542777 -0.0065542777 6.3667313e-07 1.2609505e-06 3.5837973e-06 -2.9347284e-06 -0.0065542777 0 18507900 -0.0065542807 -0.0065542807 6.2529945e-07 1.2312142e-06 3.4969027e-06 -2.8522185e-06 -0.0065542807 0 18508000 -0.0065542835 -0.0065542835 6.1403949e-07 1.2023476e-06 3.4126918e-06 -2.772921e-06 -0.0065542835 0 18508100 -0.0065542862 -0.0065542862 6.0290429e-07 1.1743237e-06 3.3310712e-06 -2.696682e-06 -0.0065542862 0 18508200 -0.0065542889 -0.0065542889 5.9190353e-07 1.1471161e-06 3.251951e-06 -2.6233566e-06 -0.0065542889 0 18508300 -0.0065542915 -0.0065542915 5.8104558e-07 1.1206994e-06 3.1752448e-06 -2.5528074e-06 -0.0065542915 0 18508400 -0.006554294 -0.006554294 5.7033766e-07 1.0950487e-06 3.1008691e-06 -2.4849048e-06 -0.006554294 0 18508500 -0.0065542964 -0.0065542964 5.5978593e-07 1.07014e-06 3.028744e-06 -2.4195262e-06 -0.0065542964 0 18508550 -0.0065542976 -0.0065542976 5.546742e-07 1.0581986e-06 2.9942007e-06 -2.3883767e-06 -0.0065542976 0 Loop time of 18.1546 on 1 procs for 4119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655404165373 -0.00655429756033 -0.00655429756033 Force two-norm initial, final = 4.90596e-05 4.84542e-06 Force max component initial, final = 4.70271e-05 1.39515e-06 Final line search alpha, max atom move = 0.5 6.97575e-07 Iterations, force evaluations = 4119 4120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.474 | 16.474 | 16.474 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50657 | 0.50657 | 0.50657 | 0.0 | 2.79 Output | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Modify | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.11 Other | | 1.152 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18508550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18508550 -0.0065499905 -0.0065499905 0.0057909692 -0.0034518741 0.0013322366 0.019492545 -0.0065499905 0 18508600 -0.0065500185 -0.0065500185 6.168382e-06 -0.00025944503 3.5414734e-06 0.0002744087 -0.0065500185 0 18508700 -0.0065500406 -0.0065500406 9.815993e-07 6.491121e-06 1.1217956e-05 -1.4764279e-05 -0.0065500406 0 18508800 -0.0065500615 -0.0065500615 1.0111739e-06 6.707293e-06 1.0589526e-05 -1.4263297e-05 -0.0065500615 0 18508900 -0.0065500813 -0.0065500813 1.0363923e-06 6.511469e-06 1.0268103e-05 -1.3670395e-05 -0.0065500813 0 18509000 -0.0065501001 -0.0065501001 1.0570854e-06 6.3214015e-06 9.9593204e-06 -1.3109466e-05 -0.0065501001 0 18509100 -0.0065501179 -0.0065501179 1.0736846e-06 6.1378476e-06 9.6617605e-06 -1.2578554e-05 -0.0065501179 0 18509200 -0.0065501348 -0.0065501348 1.0865848e-06 5.9605728e-06 9.3749646e-06 -1.2075783e-05 -0.0065501348 0 18509300 -0.0065501509 -0.0065501509 1.0961474e-06 5.7893483e-06 9.0984973e-06 -1.1599403e-05 -0.0065501509 0 18509400 -0.0065501662 -0.0065501662 1.1027029e-06 5.6239542e-06 8.8319424e-06 -1.1147788e-05 -0.0065501662 0 18509500 -0.0065501808 -0.0065501808 1.1065533e-06 5.4641781e-06 8.5749027e-06 -1.0719421e-05 -0.0065501808 0 18509600 -0.0065501947 -0.0065501947 1.1079745e-06 5.309816e-06 8.3269981e-06 -1.0312891e-05 -0.0065501947 0 18509700 -0.0065502079 -0.0065502079 1.1072187e-06 5.1606711e-06 8.0878655e-06 -9.9268806e-06 -0.0065502079 0 18509800 -0.0065502205 -0.0065502205 1.1045162e-06 5.016554e-06 7.8571575e-06 -9.5601629e-06 -0.0065502205 0 18509900 -0.0065502326 -0.0065502326 1.1000772e-06 4.8772823e-06 7.6345419e-06 -9.2115924e-06 -0.0065502326 0 18510000 -0.0065502441 -0.0065502441 1.0940936e-06 4.7426803e-06 7.4197008e-06 -8.8801002e-06 -0.0065502441 0 18510100 -0.0065502551 -0.0065502551 1.0867403e-06 4.6125788e-06 7.21233e-06 -8.5646879e-06 -0.0065502551 0 18510200 -0.0065502656 -0.0065502656 1.0781768e-06 4.486815e-06 7.0121385e-06 -8.264423e-06 -0.0065502656 0 18510300 -0.0065502757 -0.0065502757 1.0685486e-06 4.3652322e-06 6.8188475e-06 -7.978434e-06 -0.0065502757 0 18510400 -0.0065502854 -0.0065502854 1.0579878e-06 4.2476794e-06 6.6321901e-06 -7.705906e-06 -0.0065502854 0 18510500 -0.0065502946 -0.0065502946 1.046615e-06 4.1340111e-06 6.4519107e-06 -7.4460767e-06 -0.0065502946 0 18510600 -0.0065503035 -0.0065503035 1.0345398e-06 4.0240875e-06 6.2777645e-06 -7.1982327e-06 -0.0065503035 0 18510700 -0.006550312 -0.006550312 1.0218615e-06 3.9177739e-06 6.109517e-06 -6.9617063e-06 -0.006550312 0 18510800 -0.0065503203 -0.0065503203 1.0086707e-06 3.8149405e-06 5.9469433e-06 -6.7358718e-06 -0.0065503203 0 18510900 -0.0065503281 -0.0065503281 9.9504914e-07 3.7154626e-06 5.789828e-06 -6.5201431e-06 -0.0065503281 0 18511000 -0.0065503357 -0.0065503357 9.8107121e-07 3.6192199e-06 5.6379646e-06 -6.3139708e-06 -0.0065503357 0 18511100 -0.006550343 -0.006550343 9.6680409e-07 3.5260966e-06 5.4911551e-06 -6.1168394e-06 -0.006550343 0 18511200 -0.0065503501 -0.0065503501 9.5230853e-07 3.4359815e-06 5.3492096e-06 -5.9282655e-06 -0.0065503501 0 18511300 -0.0065503569 -0.0065503569 9.376394e-07 3.3487672e-06 5.2119462e-06 -5.7477951e-06 -0.0065503569 0 18511400 -0.0065503634 -0.0065503634 9.2284614e-07 3.2643504e-06 5.0791901e-06 -5.5750021e-06 -0.0065503634 0 18511500 -0.0065503698 -0.0065503698 9.0797327e-07 3.1826319e-06 4.9507738e-06 -5.4094859e-06 -0.0065503698 0 18511600 -0.0065503759 -0.0065503759 8.9306076e-07 3.1035159e-06 4.8265366e-06 -5.2508702e-06 -0.0065503759 0 18511700 -0.0065503818 -0.0065503818 8.7814446e-07 3.0269103e-06 4.7063242e-06 -5.0988011e-06 -0.0065503818 0 18511800 -0.0065503875 -0.0065503875 8.6325644e-07 2.9527264e-06 4.5899885e-06 -4.9529455e-06 -0.0065503875 0 18511849 -0.0065503902 -0.0065503902 8.5612875e-07 2.9179531e-06 4.5354824e-06 -4.8850492e-06 -0.0065503902 0 Loop time of 14.5374 on 1 procs for 3299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654999045832 -0.00655039018627 -0.00655039018627 Force two-norm initial, final = 5.46554e-05 7.43994e-06 Force max component initial, final = 5.15131e-05 2.18228e-06 Final line search alpha, max atom move = 0.5 1.09114e-06 Iterations, force evaluations = 3299 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3122 | 0.3122 | 0.3122 | 0.0 | 2.15 Output | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Modify | 0.023975 | 0.023975 | 0.023975 | 0.0 | 0.16 Other | | 1.249 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18511849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18511849 -0.0065461196 -0.0065461196 0.0058068598 -0.0032656122 0.0014563297 0.019229862 -0.0065461196 0 18511900 -0.006546151 -0.006546151 5.7781515e-06 -0.00022876217 7.9986969e-06 0.00023809793 -0.006546151 0 18512000 -0.0065461801 -0.0065461801 1.170979e-06 1.078399e-05 1.2201029e-05 -1.9472082e-05 -0.0065461801 0 18512100 -0.0065462076 -0.0065462076 1.2069308e-06 1.0814946e-05 1.1560527e-05 -1.8754681e-05 -0.0065462076 0 18512200 -0.0065462337 -0.0065462337 1.2371623e-06 1.0483783e-05 1.1203691e-05 -1.7975987e-05 -0.0065462337 0 18512300 -0.0065462585 -0.0065462585 1.2617443e-06 1.0164139e-05 1.0861115e-05 -1.7240022e-05 -0.0065462585 0 18512400 -0.0065462821 -0.0065462821 1.2812349e-06 9.8563971e-06 1.0531377e-05 -1.6544069e-05 -0.0065462821 0 18512500 -0.0065463045 -0.0065463045 1.2961436e-06 9.5600626e-06 1.0213932e-05 -1.5885564e-05 -0.0065463045 0 18512600 -0.0065463258 -0.0065463258 1.3069346e-06 9.2746625e-06 9.9082662e-06 -1.5262125e-05 -0.0065463258 0 18512700 -0.0065463462 -0.0065463462 1.3140309e-06 8.9997453e-06 9.6138879e-06 -1.4671541e-05 -0.0065463462 0 18512800 -0.0065463656 -0.0065463656 1.3178177e-06 8.7348799e-06 9.3303284e-06 -1.4111755e-05 -0.0065463656 0 18512900 -0.0065463841 -0.0065463841 1.3186457e-06 8.4796547e-06 9.0571405e-06 -1.3580858e-05 -0.0065463841 0 18513000 -0.0065464018 -0.0065464018 1.3168344e-06 8.2336765e-06 8.7938973e-06 -1.3077071e-05 -0.0065464018 0 18513007 -0.0065464028 -0.0065464028 1.3166483e-06 8.2192035e-06 8.7784099e-06 -1.3047669e-05 -0.0065464028 0 Loop time of 5.0809 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654611963632 -0.00654640279136 -0.00654640279136 Force two-norm initial, final = 5.46501e-05 1.31295e-05 Force max component initial, final = 5.08377e-05 4.29291e-06 Final line search alpha, max atom move = 0.5 2.14646e-06 Iterations, force evaluations = 1158 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6069 | 4.6069 | 4.6069 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 2.01 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.3702 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18513007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18513007 -0.006542358 -0.006542358 0.0055148637 -0.003170585 0.0013363211 0.018378855 -0.006542358 0 18513100 -0.0065424204 -0.0065424204 8.2928468e-07 5.5437589e-06 2.0468245e-05 -2.352415e-05 -0.0065424204 0 18513200 -0.0065424691 -0.0065424691 8.9300735e-07 1.8526038e-05 1.515794e-05 -3.1004956e-05 -0.0065424691 0 18513300 -0.0065425151 -0.0065425151 9.9052498e-07 1.7935007e-05 1.4638821e-05 -2.9602252e-05 -0.0065425151 0 18513400 -0.0065425586 -0.0065425586 1.0752773e-06 1.7342623e-05 1.4162855e-05 -2.8279647e-05 -0.0065425586 0 18513500 -0.0065425998 -0.0065425998 1.1484815e-06 1.6774408e-05 1.3705895e-05 -2.7034858e-05 -0.0065425998 0 18513600 -0.0065426388 -0.0065426388 1.2112626e-06 1.6229287e-05 1.326702e-05 -2.5862519e-05 -0.0065426388 0 18513700 -0.0065426758 -0.0065426758 1.2646428e-06 1.5706183e-05 1.284542e-05 -2.4757675e-05 -0.0065426758 0 18513800 -0.006542711 -0.006542711 1.3095512e-06 1.5204074e-05 1.2440329e-05 -2.3715749e-05 -0.006542711 0 18513900 -0.0065427443 -0.0065427443 1.346832e-06 1.4721993e-05 1.2051014e-05 -2.2732511e-05 -0.0065427443 0 18514000 -0.0065427761 -0.0065427761 1.377252e-06 1.4259022e-05 1.1676783e-05 -2.1804049e-05 -0.0065427761 0 18514100 -0.0065428063 -0.0065428063 1.4015082e-06 1.3814294e-05 1.1316974e-05 -2.0926743e-05 -0.0065428063 0 18514200 -0.0065428351 -0.0065428351 1.4202335e-06 1.3386983e-05 1.097096e-05 -2.0097243e-05 -0.0065428351 0 18514300 -0.0065428626 -0.0065428626 1.4340029e-06 1.2976308e-05 1.0638144e-05 -1.9312444e-05 -0.0065428626 0 18514400 -0.0065428888 -0.0065428888 1.4433385e-06 1.2581528e-05 1.0317956e-05 -1.8569468e-05 -0.0065428888 0 18514500 -0.0065429138 -0.0065429138 1.4487144e-06 1.2201936e-05 1.0009855e-05 -1.7865648e-05 -0.0065429138 0 18514600 -0.0065429378 -0.0065429378 1.4505608e-06 1.1836864e-05 9.7133248e-06 -1.7198507e-05 -0.0065429378 0 18514700 -0.0065429607 -0.0065429607 1.4492681e-06 1.1485675e-05 9.4278738e-06 -1.6565744e-05 -0.0065429607 0 18514800 -0.0065429827 -0.0065429827 1.4451904e-06 1.1147764e-05 9.1530332e-06 -1.5965226e-05 -0.0065429827 0 18514900 -0.0065430037 -0.0065430037 1.4386489e-06 1.0822556e-05 8.8883564e-06 -1.5394965e-05 -0.0065430037 0 18515000 -0.0065430239 -0.0065430239 1.4299345e-06 1.0509502e-05 8.6334174e-06 -1.4853116e-05 -0.0065430239 0 18515100 -0.0065430433 -0.0065430433 1.4193109e-06 1.0208083e-05 8.3878099e-06 -1.433796e-05 -0.0065430433 0 18515200 -0.0065430619 -0.0065430619 1.4070167e-06 9.9178013e-06 8.1511461e-06 -1.3847897e-05 -0.0065430619 0 18515300 -0.0065430798 -0.0065430798 1.3932679e-06 9.6381851e-06 7.923056e-06 -1.3381437e-05 -0.0065430798 0 18515400 -0.0065430971 -0.0065430971 1.3782598e-06 9.3687843e-06 7.7031865e-06 -1.2937192e-05 -0.0065430971 0 18515500 -0.0065431137 -0.0065431137 1.3621688e-06 9.1091698e-06 7.4912005e-06 -1.2513864e-05 -0.0065431137 0 18515600 -0.0065431297 -0.0065431297 1.3451542e-06 8.8589329e-06 7.2867759e-06 -1.2110246e-05 -0.0065431297 0 18515700 -0.0065431451 -0.0065431451 1.3273599e-06 8.6176837e-06 7.0896053e-06 -1.1725209e-05 -0.0065431451 0 18515800 -0.00654316 -0.00654316 1.3089151e-06 8.3850504e-06 6.8993947e-06 -1.13577e-05 -0.00654316 0 18515900 -0.0065431744 -0.0065431744 1.2899366e-06 8.1606783e-06 6.7158635e-06 -1.1006732e-05 -0.0065431744 0 18516000 -0.0065431884 -0.0065431884 1.2705291e-06 7.9442292e-06 6.5387433e-06 -1.0671385e-05 -0.0065431884 0 18516100 -0.0065432019 -0.0065432019 1.2507867e-06 7.7353798e-06 6.3677777e-06 -1.0350797e-05 -0.0065432019 0 18516200 -0.0065432149 -0.0065432149 1.2307939e-06 7.5338219e-06 6.2027214e-06 -1.0044162e-05 -0.0065432149 0 18516300 -0.0065432275 -0.0065432275 1.210626e-06 7.3392609e-06 6.04334e-06 -9.7507229e-06 -0.0065432275 0 18516400 -0.0065432398 -0.0065432398 1.1903507e-06 7.1514156e-06 5.8894092e-06 -9.4697727e-06 -0.0065432398 0 18516500 -0.0065432517 -0.0065432517 1.170028e-06 6.9700172e-06 5.7407143e-06 -9.2006476e-06 -0.0065432517 0 18516600 -0.0065432632 -0.0065432632 1.1497115e-06 6.7948091e-06 5.5970503e-06 -8.9427248e-06 -0.0065432632 0 18516700 -0.0065432744 -0.0065432744 1.1294487e-06 6.6255457e-06 5.4582205e-06 -8.69542e-06 -0.0065432744 0 18516800 -0.0065432853 -0.0065432853 1.1092817e-06 6.4619925e-06 5.3240371e-06 -8.4581845e-06 -0.0065432853 0 18516900 -0.0065432958 -0.0065432958 1.0892474e-06 6.3039252e-06 5.1943201e-06 -8.2305029e-06 -0.0065432958 0 18517000 -0.0065433061 -0.0065433061 1.0693786e-06 6.1511291e-06 5.0688971e-06 -8.0118905e-06 -0.0065433061 0 18517100 -0.0065433161 -0.0065433161 1.0497035e-06 6.0033991e-06 4.9476032e-06 -7.8018918e-06 -0.0065433161 0 18517200 -0.0065433259 -0.0065433259 1.0302471e-06 5.8605388e-06 4.8302804e-06 -7.6000778e-06 -0.0065433259 0 18517300 -0.0065433354 -0.0065433354 1.0110308e-06 5.7223603e-06 4.7167773e-06 -7.4060451e-06 -0.0065433354 0 18517400 -0.0065433446 -0.0065433446 9.9207309e-07 5.5886838e-06 4.606949e-06 -7.2194135e-06 -0.0065433446 0 18517500 -0.0065433536 -0.0065433536 9.7338961e-07 5.4593371e-06 4.5006565e-06 -7.0398247e-06 -0.0065433536 0 18517600 -0.0065433624 -0.0065433624 9.5499366e-07 5.3341554e-06 4.3977666e-06 -6.866941e-06 -0.0065433624 0 18517700 -0.006543371 -0.006543371 9.3689625e-07 5.2129807e-06 4.2981518e-06 -6.7004438e-06 -0.006543371 0 18517800 -0.0065433794 -0.0065433794 9.1910643e-07 5.095662e-06 4.2016898e-06 -6.5400325e-06 -0.0065433794 0 18517900 -0.0065433876 -0.0065433876 9.0163146e-07 4.9820543e-06 4.1082632e-06 -6.3854232e-06 -0.0065433876 0 18518000 -0.0065433956 -0.0065433956 8.8447695e-07 4.8720189e-06 4.0177597e-06 -6.2363477e-06 -0.0065433956 0 18518100 -0.0065434034 -0.0065434034 8.6764709e-07 4.7654227e-06 3.9300714e-06 -6.0925528e-06 -0.0065434034 0 18518200 -0.0065434111 -0.0065434111 8.5114476e-07 4.6621382e-06 3.8450948e-06 -5.9537987e-06 -0.0065434111 0 18518300 -0.0065434185 -0.0065434185 8.3497172e-07 4.5620432e-06 3.7627308e-06 -5.8198588e-06 -0.0065434185 0 18518400 -0.0065434259 -0.0065434259 8.1912865e-07 4.4650206e-06 3.6828841e-06 -5.6905187e-06 -0.0065434259 0 18518500 -0.006543433 -0.006543433 8.0361537e-07 4.3709579e-06 3.6054633e-06 -5.5655751e-06 -0.006543433 0 18518600 -0.0065434401 -0.0065434401 7.8843081e-07 4.2797473e-06 3.5303809e-06 -5.4448357e-06 -0.0065434401 0 18518700 -0.0065434469 -0.0065434469 7.7357326e-07 4.1912854e-06 3.4575526e-06 -5.3281182e-06 -0.0065434469 0 18518800 -0.0065434537 -0.0065434537 7.5904033e-07 4.1054731e-06 3.3868976e-06 -5.2152497e-06 -0.0065434537 0 18518900 -0.0065434603 -0.0065434603 7.448291e-07 4.022215e-06 3.3183385e-06 -5.1060662e-06 -0.0065434603 0 18519000 -0.0065434668 -0.0065434668 7.3093615e-07 3.9414199e-06 3.2518007e-06 -5.0004121e-06 -0.0065434668 0 18519100 -0.0065434731 -0.0065434731 7.1735765e-07 3.8629999e-06 3.1872127e-06 -4.8981397e-06 -0.0065434731 0 18519200 -0.0065434794 -0.0065434794 7.0408938e-07 3.786871e-06 3.1245058e-06 -4.7991086e-06 -0.0065434794 0 18519300 -0.0065434855 -0.0065434855 6.9112684e-07 3.7129522e-06 3.0636139e-06 -4.7031856e-06 -0.0065434855 0 18519400 -0.0065434915 -0.0065434915 6.7846524e-07 3.6411658e-06 3.0044737e-06 -4.6102438e-06 -0.0065434915 0 18519500 -0.0065434974 -0.0065434974 6.6609958e-07 3.5714373e-06 2.9470243e-06 -4.5201628e-06 -0.0065434974 0 18519600 -0.0065435032 -0.0065435032 6.5402468e-07 3.503695e-06 2.8912071e-06 -4.432828e-06 -0.0065435032 0 18519700 -0.0065435089 -0.0065435089 6.422352e-07 3.43787e-06 2.8369657e-06 -4.3481301e-06 -0.0065435089 0 18519800 -0.0065435144 -0.0065435144 6.3072568e-07 3.3738962e-06 2.7842461e-06 -4.2659653e-06 -0.0065435144 0 18519900 -0.0065435199 -0.0065435199 6.1949057e-07 3.31171e-06 2.7329962e-06 -4.1862346e-06 -0.0065435199 0 18520000 -0.0065435253 -0.0065435253 6.0852427e-07 3.2512503e-06 2.6831661e-06 -4.1088436e-06 -0.0065435253 0 18520100 -0.0065435306 -0.0065435306 5.978211e-07 3.1924583e-06 2.6347076e-06 -4.0337026e-06 -0.0065435306 0 18520200 -0.0065435359 -0.0065435359 5.873754e-07 3.1352775e-06 2.5875744e-06 -3.9607257e-06 -0.0065435359 0 18520300 -0.006543541 -0.006543541 5.7718146e-07 3.0796535e-06 2.541722e-06 -3.8898311e-06 -0.006543541 0 18520400 -0.0065435461 -0.0065435461 5.6723361e-07 3.0255341e-06 2.4971076e-06 -3.8209409e-06 -0.0065435461 0 18520500 -0.006543551 -0.006543551 5.575262e-07 2.972869e-06 2.45369e-06 -3.7539804e-06 -0.006543551 0 18520600 -0.0065435559 -0.0065435559 5.4805359e-07 2.9216098e-06 2.4114295e-06 -3.6888785e-06 -0.0065435559 0 18520700 -0.0065435607 -0.0065435607 5.388102e-07 2.87171e-06 2.370288e-06 -3.6255673e-06 -0.0065435607 0 18520800 -0.0065435655 -0.0065435655 5.2979054e-07 2.8231248e-06 2.3302286e-06 -3.5639818e-06 -0.0065435655 0 18520900 -0.0065435701 -0.0065435701 5.2098913e-07 2.775811e-06 2.2912161e-06 -3.5040597e-06 -0.0065435701 0 18521000 -0.0065435747 -0.0065435747 5.1240059e-07 2.7297273e-06 2.2532163e-06 -3.4457418e-06 -0.0065435747 0 18521100 -0.0065435793 -0.0065435793 5.0401961e-07 2.6848335e-06 2.2161965e-06 -3.3889711e-06 -0.0065435793 0 18521200 -0.0065435837 -0.0065435837 4.9584096e-07 2.6410912e-06 2.180125e-06 -3.3336934e-06 -0.0065435837 0 18521300 -0.0065435881 -0.0065435881 4.878595e-07 2.5984634e-06 2.1449715e-06 -3.2798564e-06 -0.0065435881 0 18521400 -0.0065435925 -0.0065435925 4.8007019e-07 2.5569144e-06 2.1107065e-06 -3.2274103e-06 -0.0065435925 0 18521500 -0.0065435967 -0.0065435967 4.7246807e-07 2.5164097e-06 2.0773019e-06 -3.1763074e-06 -0.0065435967 0 18521600 -0.006543601 -0.006543601 4.6504828e-07 2.4769163e-06 2.0447304e-06 -3.1265018e-06 -0.006543601 0 18521700 -0.0065436051 -0.0065436051 4.5780605e-07 2.4384021e-06 2.0129658e-06 -3.0779498e-06 -0.0065436051 0 18521800 -0.0065436092 -0.0065436092 4.5073673e-07 2.4008365e-06 1.9819827e-06 -3.0306091e-06 -0.0065436092 0 18521900 -0.0065436132 -0.0065436132 4.4383576e-07 2.3641898e-06 1.9517569e-06 -2.9844395e-06 -0.0065436132 0 18522000 -0.0065436172 -0.0065436172 4.3709866e-07 2.3284334e-06 1.9222648e-06 -2.9394022e-06 -0.0065436172 0 18522100 -0.0065436211 -0.0065436211 4.305211e-07 2.2935397e-06 1.8934836e-06 -2.8954601e-06 -0.0065436211 0 18522200 -0.006543625 -0.006543625 4.240988e-07 2.2594822e-06 1.8653917e-06 -2.8525774e-06 -0.006543625 0 18522300 -0.0065436288 -0.0065436288 4.1782762e-07 2.2262351e-06 1.8379678e-06 -2.81072e-06 -0.0065436288 0 18522400 -0.0065436326 -0.0065436326 4.1170348e-07 2.1937738e-06 1.8111916e-06 -2.769855e-06 -0.0065436326 0 18522500 -0.0065436363 -0.0065436363 4.0572245e-07 2.1620745e-06 1.7850435e-06 -2.7299506e-06 -0.0065436363 0 18522600 -0.00654364 -0.00654364 3.9988066e-07 2.131114e-06 1.7595045e-06 -2.6909765e-06 -0.00654364 0 18522700 -0.0065436437 -0.0065436437 3.9417434e-07 2.1008702e-06 1.7345564e-06 -2.6529036e-06 -0.0065436437 0 18522800 -0.0065436472 -0.0065436472 3.8859985e-07 2.0713217e-06 1.7101816e-06 -2.6157037e-06 -0.0065436472 0 18522900 -0.0065436508 -0.0065436508 3.831536e-07 2.0424477e-06 1.6863629e-06 -2.5793498e-06 -0.0065436508 0 18523000 -0.0065436543 -0.0065436543 3.7783212e-07 2.0142283e-06 1.663084e-06 -2.5438159e-06 -0.0065436543 0 18523007 -0.0065436545 -0.0065436545 3.774642e-07 2.012277e-06 1.6614742e-06 -2.5413586e-06 -0.0065436545 0 Loop time of 44.0153 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654235799047 -0.00654365447827 -0.00654365451297 Force two-norm initial, final = 5.46229e-05 5.88971e-06 Force max component initial, final = 4.86051e-05 1.52382e-06 Final line search alpha, max atom move = 1 1.52382e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0521 | 1.0521 | 1.0521 | 0.0 | 2.39 Output | 0.023864 | 0.023864 | 0.023864 | 0.0 | 0.05 Modify | 0.092498 | 0.092498 | 0.092498 | 0.0 | 0.21 Other | | 3.199 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18523007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18523007 -0.0065405832 -0.0065405832 0.0043126064 -0.0023015905 0.00087553582 0.014363874 -0.0065405832 0 18523100 -0.0065406047 -0.0065406047 1.7569686e-06 -2.4425761e-08 9.7268686e-06 -4.4315369e-06 -0.0065406047 0 18523200 -0.0065406179 -0.0065406179 1.6946233e-06 9.5598411e-06 6.6095624e-06 -1.1085534e-05 -0.0065406179 0 18523300 -0.0065406305 -0.0065406305 1.6659611e-06 9.306367e-06 6.4081196e-06 -1.0716603e-05 -0.0065406305 0 18523400 -0.0065406427 -0.0065406427 1.6368682e-06 9.0439997e-06 6.2293537e-06 -1.0362749e-05 -0.0065406427 0 18523500 -0.0065406544 -0.0065406544 1.6074563e-06 8.7910812e-06 6.0569572e-06 -1.002567e-05 -0.0065406544 0 18523600 -0.0065406657 -0.0065406657 1.577835e-06 8.5472706e-06 5.890634e-06 -9.7043996e-06 -0.0065406657 0 18523700 -0.0065406766 -0.0065406766 1.5481026e-06 8.3121965e-06 5.7301462e-06 -9.3980349e-06 -0.0065406766 0 18523800 -0.0065406871 -0.0065406871 1.5183464e-06 8.0855043e-06 5.5752657e-06 -9.1057309e-06 -0.0065406871 0 18523900 -0.0065406973 -0.0065406973 1.4886439e-06 7.8668552e-06 5.425774e-06 -8.8266974e-06 -0.0065406973 0 18524000 -0.0065407071 -0.0065407071 1.459064e-06 7.6559252e-06 5.2814619e-06 -8.5601951e-06 -0.0065407071 0 18524086 -0.0065407152 -0.0065407152 1.4340629e-06 7.4824726e-06 5.162719e-06 -8.3430028e-06 -0.0065407152 0 Loop time of 4.73347 on 1 procs for 1079 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654058317021 -0.00654071523884 -0.00654071523884 Force two-norm initial, final = 4.03576e-05 9.70121e-06 Force max component initial, final = 3.80022e-05 2.80989e-06 Final line search alpha, max atom move = 0.5 1.40495e-06 Iterations, force evaluations = 1079 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3277 | 4.3277 | 4.3277 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.40 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.46 Other | | 0.3649 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18524086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18524086 -0.0065381444 -0.0065381444 0.0036154305 -0.0021377743 0.00084804229 0.012136023 -0.0065381444 0 18524100 -0.0065381535 -0.0065381535 0.00048860503 -0.0015708257 -0.00028311923 0.00331976 -0.0065381535 0 18524150 -0.0065382239 -0.0065382239 2.4071919e-06 -5.822549e-05 2.0729665e-05 4.4717402e-05 -0.0065382239 0 Loop time of 0.306218 on 1 procs for 64 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653814438751 -0.00653822386153 -0.00653822386153 Force two-norm initial, final = 3.62919e-05 1.53879e-05 Force max component initial, final = 3.21167e-05 5.08097e-06 Final line search alpha, max atom move = 0.5 2.54049e-06 Iterations, force evaluations = 64 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24022 | 0.24022 | 0.24022 | 0.0 | 78.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 7.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Other | | 0.04437 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18524150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18524150 -0.0065360825 -0.0065360825 0.0030213266 -0.0016115089 0.00065900767 0.010016481 -0.0065360825 0 18524200 -0.0065361073 -0.0065361073 4.8424632e-06 -0.00010020693 3.3770546e-06 0.00011135726 -0.0065361073 0 18524300 -0.0065361466 -0.0065361466 2.0855329e-06 2.2019477e-05 1.2204024e-05 -2.7966902e-05 -0.0065361466 0 18524400 -0.0065361838 -0.0065361838 2.111233e-06 2.1458518e-05 1.1689892e-05 -2.6814711e-05 -0.0065361838 0 18524500 -0.0065362191 -0.0065362191 2.1292712e-06 2.0750854e-05 1.1317648e-05 -2.5680688e-05 -0.0065362191 0 18524600 -0.0065362526 -0.0065362526 2.1403255e-06 2.0072161e-05 1.0960273e-05 -2.4611457e-05 -0.0065362526 0 18524700 -0.0065362845 -0.0065362845 2.1451736e-06 1.9421449e-05 1.0616735e-05 -2.3602663e-05 -0.0065362845 0 18524800 -0.0065363149 -0.0065363149 2.1445193e-06 1.8797385e-05 1.0286437e-05 -2.2650264e-05 -0.0065363149 0 18524900 -0.0065363438 -0.0065363438 2.1389992e-06 1.8198706e-05 9.9688118e-06 -2.175052e-05 -0.0065363438 0 18525000 -0.0065363714 -0.0065363714 2.1291889e-06 1.7624219e-05 9.6633193e-06 -2.0899971e-05 -0.0065363714 0 18525100 -0.0065363978 -0.0065363978 2.1156087e-06 1.7072795e-05 9.3694436e-06 -2.0095412e-05 -0.0065363978 0 18525200 -0.006536423 -0.006536423 2.0987283e-06 1.6543365e-05 9.0866932e-06 -1.9333873e-05 -0.006536423 0 18525300 -0.006536447 -0.006536447 2.078972e-06 1.6034916e-05 8.8145991e-06 -1.8612599e-05 -0.006536447 0 18525400 -0.0065364701 -0.0065364701 2.0567226e-06 1.554649e-05 8.5527135e-06 -1.7929036e-05 -0.0065364701 0 18525500 -0.0065364922 -0.0065364922 2.0323251e-06 1.5077176e-05 8.3006093e-06 -1.728081e-05 -0.0065364922 0 18525600 -0.0065365134 -0.0065365134 2.0060904e-06 1.4626113e-05 8.0578786e-06 -1.6665721e-05 -0.0065365134 0 18525700 -0.0065365338 -0.0065365338 1.9782983e-06 1.4192482e-05 7.824132e-06 -1.6081719e-05 -0.0065365338 0 18525800 -0.0065365533 -0.0065365533 1.9492005e-06 1.3775505e-05 7.5989977e-06 -1.5526901e-05 -0.0065365533 0 18525900 -0.0065365722 -0.0065365722 1.9190229e-06 1.3374446e-05 7.3821203e-06 -1.4999497e-05 -0.0065365722 0 18526000 -0.0065365903 -0.0065365903 1.8879685e-06 1.2988602e-05 7.1731605e-06 -1.4497857e-05 -0.0065365903 0 18526100 -0.0065366078 -0.0065366078 1.8562188e-06 1.2617309e-05 6.971794e-06 -1.4020446e-05 -0.0065366078 0 18526200 -0.0065366246 -0.0065366246 1.8239366e-06 1.2259932e-05 6.7777109e-06 -1.3565833e-05 -0.0065366246 0 18526300 -0.0065366409 -0.0065366409 1.791267e-06 1.191587e-05 6.590615e-06 -1.3132684e-05 -0.0065366409 0 18526400 -0.0065366566 -0.0065366566 1.7583395e-06 1.158455e-05 6.4102229e-06 -1.2719754e-05 -0.0065366566 0 18526500 -0.0065366718 -0.0065366718 1.7252695e-06 1.1265426e-05 6.236264e-06 -1.2325882e-05 -0.0065366718 0 18526600 -0.0065366866 -0.0065366866 1.6921591e-06 1.0957979e-05 6.0684793e-06 -1.1949981e-05 -0.0065366866 0 18526700 -0.0065367008 -0.0065367008 1.6590991e-06 1.0661716e-05 5.9066211e-06 -1.1591039e-05 -0.0065367008 0 18526800 -0.0065367146 -0.0065367146 1.6261694e-06 1.0376164e-05 5.7504525e-06 -1.1248108e-05 -0.0065367146 0 18526900 -0.006536728 -0.006536728 1.5934405e-06 1.0100876e-05 5.5997468e-06 -1.0920301e-05 -0.006536728 0 18527000 -0.006536741 -0.006536741 1.5609741e-06 9.8354234e-06 5.4542871e-06 -1.0606788e-05 -0.006536741 0 18527100 -0.0065367537 -0.0065367537 1.528824e-06 9.5793991e-06 5.3138659e-06 -1.0306793e-05 -0.0065367537 0 18527200 -0.0065367659 -0.0065367659 1.4970372e-06 9.332414e-06 5.1782844e-06 -1.0019587e-05 -0.0065367659 0 18527300 -0.0065367779 -0.0065367779 1.4656541e-06 9.0940973e-06 5.0473527e-06 -9.7444878e-06 -0.0065367779 0 18527400 -0.0065367895 -0.0065367895 1.4347092e-06 8.8640951e-06 4.9208885e-06 -9.480856e-06 -0.0065367895 0 18527500 -0.0065368008 -0.0065368008 1.4042321e-06 8.6420696e-06 4.7987176e-06 -9.2280907e-06 -0.0065368008 0 18527600 -0.0065368118 -0.0065368118 1.3742476e-06 8.4276983e-06 4.680673e-06 -8.9856284e-06 -0.0065368118 0 18527700 -0.0065368226 -0.0065368226 1.3447763e-06 8.2206733e-06 4.5665949e-06 -8.7529393e-06 -0.0065368226 0 18527800 -0.0065368331 -0.0065368331 1.3158349e-06 8.0207005e-06 4.4563301e-06 -8.5295258e-06 -0.0065368331 0 18527900 -0.0065368433 -0.0065368433 1.287437e-06 7.827499e-06 4.3497319e-06 -8.31492e-06 -0.0065368433 0 18528000 -0.0065368533 -0.0065368533 1.2595928e-06 7.6408003e-06 4.2466597e-06 -8.1086817e-06 -0.0065368533 0 18528100 -0.0065368631 -0.0065368631 1.2323101e-06 7.4603478e-06 4.1469789e-06 -7.9103965e-06 -0.0065368631 0 18528200 -0.0065368727 -0.0065368727 1.2055941e-06 7.2858963e-06 4.0505603e-06 -7.7196742e-06 -0.0065368727 0 18528300 -0.006536882 -0.006536882 1.179448e-06 7.117211e-06 3.9572802e-06 -7.5361472e-06 -0.006536882 0 18528400 -0.0065368911 -0.0065368911 1.153873e-06 6.9540678e-06 3.8670201e-06 -7.3594689e-06 -0.0065368911 0 18528500 -0.0065369001 -0.0065369001 1.1288685e-06 6.796252e-06 3.7796662e-06 -7.1893126e-06 -0.0065369001 0 18528600 -0.0065369089 -0.0065369089 1.1044326e-06 6.6435583e-06 3.6951095e-06 -7.02537e-06 -0.0065369089 0 18528700 -0.0065369174 -0.0065369174 1.080562e-06 6.4957902e-06 3.6132455e-06 -6.8673498e-06 -0.0065369174 0 18528800 -0.0065369259 -0.0065369259 1.0572521e-06 6.3527596e-06 3.5339738e-06 -6.7149772e-06 -0.0065369259 0 18528900 -0.0065369341 -0.0065369341 1.0344975e-06 6.2142865e-06 3.4571983e-06 -6.5679923e-06 -0.0065369341 0 18529000 -0.0065369422 -0.0065369422 1.0122918e-06 6.0801984e-06 3.3828268e-06 -6.4261497e-06 -0.0065369422 0 18529100 -0.0065369502 -0.0065369502 9.9062795e-07 5.9503302e-06 3.3107707e-06 -6.289217e-06 -0.0065369502 0 18529200 -0.006536958 -0.006536958 9.6949808e-07 5.8245237e-06 3.2409451e-06 -6.1569745e-06 -0.006536958 0 18529300 -0.0065369656 -0.0065369656 9.488939e-07 5.7026273e-06 3.1732684e-06 -6.0292141e-06 -0.0065369656 0 18529400 -0.0065369731 -0.0065369731 9.2880658e-07 5.5844959e-06 3.1076625e-06 -5.9057387e-06 -0.0065369731 0 18529500 -0.0065369805 -0.0065369805 9.0922696e-07 5.4699902e-06 3.0440523e-06 -5.7863616e-06 -0.0065369805 0 18529600 -0.0065369878 -0.0065369878 8.9014551e-07 5.3589767e-06 2.9823656e-06 -5.6709058e-06 -0.0065369878 0 18529700 -0.0065369949 -0.0065369949 8.7155245e-07 5.2513276e-06 2.9225332e-06 -5.5592035e-06 -0.0065369949 0 18529800 -0.006537002 -0.006537002 8.5343783e-07 5.1469202e-06 2.8644887e-06 -5.4510954e-06 -0.006537002 0 18529900 -0.0065370089 -0.0065370089 8.3579155e-07 5.0456367e-06 2.8081682e-06 -5.3464302e-06 -0.0065370089 0 18530000 -0.0065370157 -0.0065370157 8.1860337e-07 4.9473642e-06 2.7535105e-06 -5.2450646e-06 -0.0065370157 0 18530100 -0.0065370224 -0.0065370224 8.0186304e-07 4.8519946e-06 2.7004566e-06 -5.1468621e-06 -0.0065370224 0 18530200 -0.006537029 -0.006537029 7.8556023e-07 4.7594238e-06 2.64895e-06 -5.0516931e-06 -0.006537029 0 18530300 -0.0065370354 -0.0065370354 7.6968466e-07 4.669552e-06 2.5989363e-06 -4.9594343e-06 -0.0065370354 0 18530400 -0.0065370418 -0.0065370418 7.5422607e-07 4.5822836e-06 2.5503632e-06 -4.8699686e-06 -0.0065370418 0 18530500 -0.0065370481 -0.0065370481 7.3917426e-07 4.4975265e-06 2.5031806e-06 -4.7831843e-06 -0.0065370481 0 18530600 -0.0065370543 -0.0065370543 7.2451911e-07 4.4151926e-06 2.4573402e-06 -4.6989754e-06 -0.0065370543 0 18530700 -0.0065370604 -0.0065370604 7.1025059e-07 4.335197e-06 2.4127955e-06 -4.6172407e-06 -0.0065370604 0 18530800 -0.0065370665 -0.0065370665 6.9635881e-07 4.2574582e-06 2.3695021e-06 -4.5378839e-06 -0.0065370665 0 18530900 -0.0065370724 -0.0065370724 6.8283398e-07 4.1818981e-06 2.327417e-06 -4.4608132e-06 -0.0065370724 0 18531000 -0.0065370783 -0.0065370783 6.6966648e-07 4.1084414e-06 2.2864989e-06 -4.3859409e-06 -0.0065370783 0 18531100 -0.0065370841 -0.0065370841 6.5684684e-07 4.037016e-06 2.2467083e-06 -4.3131838e-06 -0.0065370841 0 18531200 -0.0065370898 -0.0065370898 6.4436573e-07 3.9675523e-06 2.2080069e-06 -4.242462e-06 -0.0065370898 0 18531300 -0.0065370954 -0.0065370954 6.3221403e-07 3.8999836e-06 2.170358e-06 -4.1736995e-06 -0.0065370954 0 18531400 -0.0065371009 -0.0065371009 6.2038275e-07 3.8342458e-06 2.1337263e-06 -4.1068238e-06 -0.0065371009 0 18531500 -0.0065371064 -0.0065371064 6.0886312e-07 3.770277e-06 2.0980779e-06 -4.0417656e-06 -0.0065371064 0 18531600 -0.0065371118 -0.0065371118 5.9764652e-07 3.7080181e-06 2.06338e-06 -3.9784585e-06 -0.0065371118 0 18531700 -0.0065371172 -0.0065371172 5.8672456e-07 3.6474118e-06 2.0296011e-06 -3.9168392e-06 -0.0065371172 0 18531800 -0.0065371225 -0.0065371225 5.76089e-07 3.5884032e-06 1.996711e-06 -3.8568472e-06 -0.0065371225 0 18531900 -0.0065371277 -0.0065371277 5.6573179e-07 3.5309395e-06 1.9646804e-06 -3.7984246e-06 -0.0065371277 0 18532000 -0.0065371328 -0.0065371328 5.556451e-07 3.4749699e-06 1.9334813e-06 -3.7415159e-06 -0.0065371328 0 18532100 -0.0065371379 -0.0065371379 5.4582128e-07 3.4204453e-06 1.9030867e-06 -3.6860681e-06 -0.0065371379 0 18532200 -0.0065371429 -0.0065371429 5.3625285e-07 3.3673187e-06 1.8734703e-06 -3.6320305e-06 -0.0065371429 0 18532300 -0.0065371479 -0.0065371479 5.2693254e-07 3.3155447e-06 1.8446073e-06 -3.5793543e-06 -0.0065371479 0 18532400 -0.0065371528 -0.0065371528 5.1785328e-07 3.2650796e-06 1.8164733e-06 -3.5279931e-06 -0.0065371528 0 18532500 -0.0065371576 -0.0065371576 5.0900813e-07 3.2158814e-06 1.7890451e-06 -3.4779021e-06 -0.0065371576 0 18532600 -0.0065371624 -0.0065371624 5.003904e-07 3.1679095e-06 1.7623003e-06 -3.4290386e-06 -0.0065371624 0 18532700 -0.0065371672 -0.0065371672 4.9199355e-07 3.121125e-06 1.7362172e-06 -3.3813615e-06 -0.0065371672 0 18532800 -0.0065371718 -0.0065371718 4.838112e-07 3.0754901e-06 1.7107749e-06 -3.3348314e-06 -0.0065371718 0 18532900 -0.0065371765 -0.0065371765 4.7583717e-07 3.0309688e-06 1.6859534e-06 -3.2894106e-06 -0.0065371765 0 18533000 -0.0065371811 -0.0065371811 4.6806545e-07 2.9875259e-06 1.6617333e-06 -3.2450629e-06 -0.0065371811 0 18533100 -0.0065371856 -0.0065371856 4.604902e-07 2.9451281e-06 1.6380959e-06 -3.2017533e-06 -0.0065371856 0 18533200 -0.0065371901 -0.0065371901 4.5310573e-07 2.9037426e-06 1.6150231e-06 -3.1594486e-06 -0.0065371901 0 18533300 -0.0065371945 -0.0065371945 4.4590652e-07 2.8633384e-06 1.5924977e-06 -3.1181165e-06 -0.0065371945 0 18533400 -0.0065371989 -0.0065371989 4.3888722e-07 2.8238852e-06 1.5705028e-06 -3.0777263e-06 -0.0065371989 0 18533500 -0.0065372032 -0.0065372032 4.3204263e-07 2.7853539e-06 1.5490223e-06 -3.0382483e-06 -0.0065372032 0 18533600 -0.0065372075 -0.0065372075 4.2536769e-07 2.7477165e-06 1.5280406e-06 -2.999654e-06 -0.0065372075 0 18533700 -0.0065372118 -0.0065372118 4.1885749e-07 2.7109459e-06 1.5075426e-06 -2.961916e-06 -0.0065372118 0 18533800 -0.006537216 -0.006537216 4.1250727e-07 2.675016e-06 1.4875138e-06 -2.9250079e-06 -0.006537216 0 18533900 -0.0065372202 -0.0065372202 4.0631242e-07 2.6399016e-06 1.4679401e-06 -2.8889044e-06 -0.0065372202 0 18534000 -0.0065372243 -0.0065372243 4.0026846e-07 2.6055784e-06 1.4488081e-06 -2.853581e-06 -0.0065372243 0 18534100 -0.0065372284 -0.0065372284 3.9437103e-07 2.5720229e-06 1.4301046e-06 -2.8190144e-06 -0.0065372284 0 18534150 -0.0065372304 -0.0065372304 3.9147594e-07 2.5555259e-06 1.4209096e-06 -2.8020077e-06 -0.0065372304 0 Loop time of 43.9742 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065360825459 -0.0065372303474 -0.0065372303878 Force two-norm initial, final = 3.38163e-05 6.35634e-06 Force max component initial, final = 2.65131e-05 1.54573e-06 Final line search alpha, max atom move = 1 1.54573e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2393 | 1.2393 | 1.2393 | 0.0 | 2.82 Output | 0.064719 | 0.064719 | 0.064719 | 0.0 | 0.15 Modify | 0.047434 | 0.047434 | 0.047434 | 0.0 | 0.11 Other | | 3.065 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18534150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18534150 -0.0065361769 -0.0065361769 0.001524991 -0.00095604288 0.00035829575 0.0051727201 -0.0065361769 0 18534200 -0.0065361812 -0.0065361812 2.5199497e-06 -6.2458433e-05 1.297389e-06 6.8720893e-05 -0.0065361812 0 18534300 -0.0065361873 -0.0065361873 1.1038559e-06 5.6247956e-06 3.1192518e-06 -5.4324796e-06 -0.0065361873 0 18534400 -0.0065361933 -0.0065361933 1.0779816e-06 5.5966547e-06 2.9734795e-06 -5.3361893e-06 -0.0065361933 0 18534500 -0.0065361992 -0.0065361992 1.0528322e-06 5.4693664e-06 2.9056055e-06 -5.2164752e-06 -0.0065361992 0 18534600 -0.006536205 -0.006536205 1.0283242e-06 5.3459791e-06 2.8401471e-06 -5.1011537e-06 -0.006536205 0 18534700 -0.0065362107 -0.0065362107 1.0044478e-06 5.2265871e-06 2.7767826e-06 -4.9900262e-06 -0.0065362107 0 18534800 -0.0065362163 -0.0065362163 9.8119279e-07 5.1110414e-06 2.7154348e-06 -4.8828979e-06 -0.0065362163 0 18534900 -0.0065362217 -0.0065362217 9.5854819e-07 4.9991984e-06 2.6560305e-06 -4.7795843e-06 -0.0065362217 0 18535000 -0.0065362271 -0.0065362271 9.3650276e-07 4.8909203e-06 2.5984992e-06 -4.6799112e-06 -0.0065362271 0 18535100 -0.0065362324 -0.0065362324 9.1504483e-07 4.7860753e-06 2.5427729e-06 -4.5837137e-06 -0.0065362324 0 18535200 -0.0065362377 -0.0065362377 8.9416248e-07 4.6845364e-06 2.4887867e-06 -4.4908357e-06 -0.0065362377 0 18535300 -0.0065362428 -0.0065362428 8.7384355e-07 4.5861821e-06 2.4364779e-06 -4.4011293e-06 -0.0065362428 0 18535400 -0.0065362479 -0.0065362479 8.5407577e-07 4.4908956e-06 2.3857864e-06 -4.3144547e-06 -0.0065362479 0 18535500 -0.0065362529 -0.0065362529 8.3484673e-07 4.3985651e-06 2.3366542e-06 -4.2306791e-06 -0.0065362529 0 18535600 -0.0065362578 -0.0065362578 8.1614397e-07 4.3090828e-06 2.2890257e-06 -4.1496767e-06 -0.0065362578 0 18535700 -0.0065362626 -0.0065362626 7.9795502e-07 4.2223456e-06 2.2428475e-06 -4.0713281e-06 -0.0065362626 0 18535800 -0.0065362674 -0.0065362674 7.8026744e-07 4.1382544e-06 2.1980681e-06 -3.9955202e-06 -0.0065362674 0 18535900 -0.0065362721 -0.0065362721 7.6306881e-07 4.0567138e-06 2.1546381e-06 -3.9221455e-06 -0.0065362721 0 18536000 -0.0065362767 -0.0065362767 7.4634683e-07 3.9776325e-06 2.1125098e-06 -3.8511018e-06 -0.0065362767 0 18536100 -0.0065362813 -0.0065362813 7.300893e-07 3.9009226e-06 2.0716375e-06 -3.7822922e-06 -0.0065362813 0 18536200 -0.0065362858 -0.0065362858 7.1428413e-07 3.8264998e-06 2.0319772e-06 -3.7156246e-06 -0.0065362858 0 18536300 -0.0065362903 -0.0065362903 6.989194e-07 3.7542828e-06 1.9934866e-06 -3.6510112e-06 -0.0065362903 0 18536400 -0.0065362947 -0.0065362947 6.8398335e-07 3.6841939e-06 1.9561249e-06 -3.5883688e-06 -0.0065362947 0 18536500 -0.0065362991 -0.0065362991 6.6946437e-07 3.6161581e-06 1.9198529e-06 -3.5276179e-06 -0.0065362991 0 18536600 -0.0065363034 -0.0065363034 6.5535109e-07 3.5501034e-06 1.884633e-06 -3.468683e-06 -0.0065363034 0 18536700 -0.0065363076 -0.0065363076 6.4163231e-07 3.4859605e-06 1.8504287e-06 -3.4114923e-06 -0.0065363076 0 18536800 -0.0065363118 -0.0065363118 6.2829705e-07 3.4236631e-06 1.8172053e-06 -3.3559773e-06 -0.0065363118 0 18536900 -0.006536316 -0.006536316 6.1533453e-07 3.363147e-06 1.7849291e-06 -3.3020725e-06 -0.006536316 0 18537000 -0.0065363201 -0.0065363201 6.0273421e-07 3.3043508e-06 1.7535677e-06 -3.2497159e-06 -0.0065363201 0 18537100 -0.0065363241 -0.0065363241 5.9048578e-07 3.2472153e-06 1.72309e-06 -3.198848e-06 -0.0065363241 0 18537200 -0.0065363282 -0.0065363282 5.7857914e-07 3.1916835e-06 1.693466e-06 -3.1494122e-06 -0.0065363282 0 18537300 -0.0065363321 -0.0065363321 5.6700444e-07 3.1377007e-06 1.6646669e-06 -3.1013544e-06 -0.0065363321 0 18537400 -0.006536336 -0.006536336 5.5575205e-07 3.0852143e-06 1.6366648e-06 -3.054623e-06 -0.006536336 0 18537500 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-0.0065363732 4.5900243e-07 2.6323785e-06 1.3950539e-06 -2.6504251e-06 -0.0065363732 0 18538500 -0.0065363767 -0.0065363767 4.5072576e-07 2.5933892e-06 1.3742525e-06 -2.6154644e-06 -0.0065363767 0 18538600 -0.0065363801 -0.0065363801 4.4267362e-07 2.5553983e-06 1.3539845e-06 -2.581362e-06 -0.0065363801 0 18538700 -0.0065363836 -0.0065363836 4.3483922e-07 2.5183736e-06 1.3342327e-06 -2.5480886e-06 -0.0065363836 0 18538800 -0.006536387 -0.006536387 4.2721599e-07 2.4822839e-06 1.3149806e-06 -2.5156165e-06 -0.006536387 0 18538900 -0.0065363904 -0.0065363904 4.1979759e-07 2.4470993e-06 1.2962122e-06 -2.4839188e-06 -0.0065363904 0 18539000 -0.0065363938 -0.0065363938 4.1257783e-07 2.4127911e-06 1.2779123e-06 -2.4529699e-06 -0.0065363938 0 18539100 -0.0065363971 -0.0065363971 4.0555071e-07 2.3793313e-06 1.260066e-06 -2.4227451e-06 -0.0065363971 0 18539200 -0.0065364004 -0.0065364004 3.9871041e-07 2.3466931e-06 1.242659e-06 -2.3932208e-06 -0.0065364004 0 18539300 -0.0065364036 -0.0065364036 3.920513e-07 2.3148506e-06 1.2256775e-06 -2.3643742e-06 -0.0065364036 0 18539400 -0.0065364069 -0.0065364069 3.8556791e-07 2.283779e-06 1.2091082e-06 -2.3361835e-06 -0.0065364069 0 18539500 -0.0065364101 -0.0065364101 3.7925494e-07 2.2534542e-06 1.1929383e-06 -2.3086277e-06 -0.0065364101 0 18539600 -0.0065364133 -0.0065364133 3.7310723e-07 2.2238529e-06 1.1771555e-06 -2.2816867e-06 -0.0065364133 0 18539700 -0.0065364164 -0.0065364164 3.671198e-07 2.1949528e-06 1.1617477e-06 -2.2553411e-06 -0.0065364164 0 18539800 -0.0065364196 -0.0065364196 3.6128784e-07 2.1667322e-06 1.1467036e-06 -2.2295723e-06 -0.0065364196 0 18539900 -0.0065364227 -0.0065364227 3.5560665e-07 2.1391704e-06 1.1320118e-06 -2.2043623e-06 -0.0065364227 0 18540000 -0.0065364257 -0.0065364257 3.5007169e-07 2.1122473e-06 1.1176618e-06 -2.179694e-06 -0.0065364257 0 18540100 -0.0065364288 -0.0065364288 3.4467858e-07 2.0859433e-06 1.1036431e-06 -2.1555507e-06 -0.0065364288 0 18540200 -0.0065364318 -0.0065364318 3.3942306e-07 2.0602399e-06 1.0899457e-06 -2.1319165e-06 -0.0065364318 0 18540300 -0.0065364348 -0.0065364348 3.3430099e-07 2.0351189e-06 1.0765601e-06 -2.108776e-06 -0.0065364348 0 18540400 -0.0065364378 -0.0065364378 3.2930839e-07 2.0105629e-06 1.0634767e-06 -2.0861144e-06 -0.0065364378 0 18540500 -0.0065364408 -0.0065364408 3.2444138e-07 1.986555e-06 1.0506867e-06 -2.0639175e-06 -0.0065364408 0 18540600 -0.0065364437 -0.0065364437 3.1969621e-07 1.9630789e-06 1.0381814e-06 -2.0421716e-06 -0.0065364437 0 18540700 -0.0065364466 -0.0065364466 3.1506926e-07 1.9401189e-06 1.0259522e-06 -2.0208633e-06 -0.0065364466 0 18540800 -0.0065364495 -0.0065364495 3.10557e-07 1.9176599e-06 1.0139912e-06 -1.9999801e-06 -0.0065364495 0 18540900 -0.0065364524 -0.0065364524 3.0615602e-07 1.8956871e-06 1.0022904e-06 -1.9795095e-06 -0.0065364524 0 18541000 -0.0065364552 -0.0065364552 3.0186304e-07 1.8741865e-06 9.9084237e-07 -1.9594398e-06 -0.0065364552 0 18541100 -0.006536458 -0.006536458 2.9767484e-07 1.8531443e-06 9.7963966e-07 -1.9397594e-06 -0.006536458 0 18541200 -0.0065364608 -0.0065364608 2.9358835e-07 1.8325473e-06 9.6867523e-07 -1.9204574e-06 -0.0065364608 0 18541300 -0.0065364636 -0.0065364636 2.8960056e-07 1.8123827e-06 9.5794224e-07 -1.9015232e-06 -0.0065364636 0 18541400 -0.0065364663 -0.0065364663 2.8570857e-07 1.7926381e-06 9.4743407e-07 -1.8829465e-06 -0.0065364663 0 18541500 -0.0065364691 -0.0065364691 2.8190958e-07 1.7733017e-06 9.3714434e-07 -1.8647173e-06 -0.0065364691 0 18541600 -0.0065364718 -0.0065364718 2.7820086e-07 1.7543619e-06 9.2706685e-07 -1.8468261e-06 -0.0065364718 0 18541700 -0.0065364745 -0.0065364745 2.7457977e-07 1.7358074e-06 9.1719563e-07 -1.8292637e-06 -0.0065364745 0 18541800 -0.0065364772 -0.0065364772 2.7104378e-07 1.7176276e-06 9.0752491e-07 -1.8120212e-06 -0.0065364772 0 18541900 -0.0065364798 -0.0065364798 2.6759039e-07 1.699812e-06 8.9804908e-07 -1.7950899e-06 -0.0065364798 0 18542000 -0.0065364825 -0.0065364825 2.6421723e-07 1.6823505e-06 8.8876274e-07 -1.7784615e-06 -0.0065364825 0 18542100 -0.0065364851 -0.0065364851 2.6092198e-07 1.6652332e-06 8.7966066e-07 -1.762128e-06 -0.0065364851 0 18542200 -0.0065364877 -0.0065364877 2.5770239e-07 1.6484509e-06 8.7073778e-07 -1.7460815e-06 -0.0065364877 0 18542300 -0.0065364903 -0.0065364903 2.5455628e-07 1.6319943e-06 8.6198919e-07 -1.7303146e-06 -0.0065364903 0 18542400 -0.0065364928 -0.0065364928 2.5148156e-07 1.6158546e-06 8.5341015e-07 -1.7148201e-06 -0.0065364928 0 18542500 -0.0065364954 -0.0065364954 2.4847619e-07 1.6000232e-06 8.449961e-07 -1.6995907e-06 -0.0065364954 0 18542600 -0.0065364979 -0.0065364979 2.455382e-07 1.5844919e-06 8.3674257e-07 -1.6846199e-06 -0.0065364979 0 18542700 -0.0065365004 -0.0065365004 2.4266566e-07 1.5692526e-06 8.2864528e-07 -1.6699009e-06 -0.0065365004 0 18542800 -0.0065365029 -0.0065365029 2.3985673e-07 1.5542976e-06 8.2070005e-07 -1.6554274e-06 -0.0065365029 0 18542900 -0.0065365054 -0.0065365054 2.3710961e-07 1.5396193e-06 8.1290286e-07 -1.6411933e-06 -0.0065365054 0 18543000 -0.0065365078 -0.0065365078 2.3442257e-07 1.5252105e-06 8.0524982e-07 -1.6271926e-06 -0.0065365078 0 18543100 -0.0065365103 -0.0065365103 2.3179393e-07 1.5110641e-06 7.9773713e-07 -1.6134195e-06 -0.0065365103 0 18543200 -0.0065365127 -0.0065365127 2.2922205e-07 1.4971734e-06 7.9036115e-07 -1.5998684e-06 -0.0065365127 0 18543300 -0.0065365151 -0.0065365151 2.2670535e-07 1.4835316e-06 7.8311832e-07 -1.5865338e-06 -0.0065365151 0 18543400 -0.0065365175 -0.0065365175 2.2424231e-07 1.4701324e-06 7.7600522e-07 -1.5734107e-06 -0.0065365175 0 18543500 -0.0065365199 -0.0065365199 2.2183143e-07 1.4569696e-06 7.6901851e-07 -1.5604938e-06 -0.0065365199 0 18543600 -0.0065365222 -0.0065365222 2.194713e-07 1.4440371e-06 7.6215496e-07 -1.5477782e-06 -0.0065365222 0 18543700 -0.0065365246 -0.0065365246 2.171605e-07 1.4313292e-06 7.5541146e-07 -1.5352592e-06 -0.0065365246 0 18543800 -0.0065365269 -0.0065365269 2.1489769e-07 1.4188402e-06 7.4878497e-07 -1.522932e-06 -0.0065365269 0 18543900 -0.0065365292 -0.0065365292 2.1268157e-07 1.4065645e-06 7.4227255e-07 -1.5107924e-06 -0.0065365292 0 18544000 -0.0065365315 -0.0065365315 2.1051087e-07 1.394497e-06 7.3587137e-07 -1.4988358e-06 -0.0065365315 0 18544100 -0.0065365338 -0.0065365338 2.0838435e-07 1.3826324e-06 7.2957866e-07 -1.487058e-06 -0.0065365338 0 18544150 -0.0065365349 -0.0065365349 2.0733729e-07 1.3767747e-06 7.2647213e-07 -1.4812349e-06 -0.0065365349 0 Loop time of 44.107 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653617691514 -0.00653653490843 -0.00653653493112 Force two-norm initial, final = 1.60578e-05 4.76279e-06 Force max component initial, final = 1.36956e-05 9.98252e-07 Final line search alpha, max atom move = 1 9.98252e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.559 | 39.559 | 39.559 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1602 | 1.1602 | 1.1602 | 0.0 | 2.63 Output | 0.003473 | 0.003473 | 0.003473 | 0.0 | 0.01 Modify | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.16 Other | | 3.312 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18544150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18544150 -0.0065359167 -0.0065359167 0.00091009001 -0.00029339725 0.00045676776 0.0025668995 -0.0065359167 0 18544200 -0.0065359183 -0.0065359183 1.3415847e-06 -3.2346853e-05 4.6707333e-06 3.1700874e-05 -0.0065359183 0 18544300 -0.006535921 -0.006535921 5.4012987e-07 2.5537417e-06 1.4045065e-06 -2.3378586e-06 -0.006535921 0 18544400 -0.0065359237 -0.0065359237 5.2852002e-07 2.5650184e-06 1.334038e-06 -2.3134964e-06 -0.0065359237 0 18544500 -0.0065359264 -0.0065359264 5.1726687e-07 2.519374e-06 1.3098609e-06 -2.2774342e-06 -0.0065359264 0 18544600 -0.0065359291 -0.0065359291 5.0633542e-07 2.4749156e-06 1.2865233e-06 -2.2424327e-06 -0.0065359291 0 18544700 -0.0065359317 -0.0065359317 4.9571634e-07 2.4317428e-06 1.26386e-06 -2.2084537e-06 -0.0065359317 0 18544800 -0.0065359343 -0.0065359343 4.8540048e-07 2.3898118e-06 1.2418476e-06 -2.175458e-06 -0.0065359343 0 18544900 -0.0065359369 -0.0065359369 4.7537895e-07 2.3490805e-06 1.2204643e-06 -2.143408e-06 -0.0065359369 0 18545000 -0.0065359394 -0.0065359394 4.6564303e-07 2.309508e-06 1.1996889e-06 -2.1122677e-06 -0.0065359394 0 18545100 -0.006535942 -0.006535942 4.5618427e-07 2.271055e-06 1.1795009e-06 -2.082003e-06 -0.006535942 0 18545200 -0.0065359445 -0.0065359445 4.4699439e-07 2.2336836e-06 1.1598806e-06 -2.0525811e-06 -0.0065359445 0 18545300 -0.006535947 -0.006535947 4.3806538e-07 2.1973576e-06 1.1408092e-06 -2.0239706e-06 -0.006535947 0 18545400 -0.0065359495 -0.0065359495 4.2938941e-07 2.1620417e-06 1.1222683e-06 -1.9961418e-06 -0.0065359495 0 18545500 -0.0065359519 -0.0065359519 4.2095887e-07 2.1277022e-06 1.1042403e-06 -1.9690658e-06 -0.0065359519 0 18545600 -0.0065359543 -0.0065359543 4.1276638e-07 2.0943064e-06 1.0867081e-06 -1.9427154e-06 -0.0065359543 0 18545700 -0.0065359568 -0.0065359568 4.0480473e-07 2.061823e-06 1.0696555e-06 -1.9170643e-06 -0.0065359568 0 18545800 -0.0065359592 -0.0065359592 3.9706694e-07 2.0302217e-06 1.0530666e-06 -1.8920875e-06 -0.0065359592 0 18545900 -0.0065359615 -0.0065359615 3.8954622e-07 1.9994733e-06 1.0369262e-06 -1.8677609e-06 -0.0065359615 0 18546000 -0.0065359639 -0.0065359639 3.8223597e-07 1.9695499e-06 1.0212196e-06 -1.8440616e-06 -0.0065359639 0 18546100 -0.0065359662 -0.0065359662 3.7512979e-07 1.9404242e-06 1.0059326e-06 -1.8209674e-06 -0.0065359662 0 18546200 -0.0065359686 -0.0065359686 3.6822146e-07 1.9120701e-06 9.9105159e-07 -1.7984574e-06 -0.0065359686 0 18546300 -0.0065359709 -0.0065359709 3.6150496e-07 1.8844626e-06 9.7656339e-07 -1.7765111e-06 -0.0065359709 0 18546400 -0.0065359731 -0.0065359731 3.5497442e-07 1.8575773e-06 9.6245527e-07 -1.7551093e-06 -0.0065359731 0 18546500 -0.0065359754 -0.0065359754 3.4862415e-07 1.8313908e-06 9.4871498e-07 -1.7342333e-06 -0.0065359754 0 18546600 -0.0065359777 -0.0065359777 3.4244867e-07 1.8058805e-06 9.3533069e-07 -1.7138652e-06 -0.0065359777 0 18546700 -0.0065359799 -0.0065359799 3.364426e-07 1.7810247e-06 9.2229098e-07 -1.6939879e-06 -0.0065359799 0 18546800 -0.0065359821 -0.0065359821 3.3060079e-07 1.7568024e-06 9.0958486e-07 -1.6745849e-06 -0.0065359821 0 18546900 -0.0065359843 -0.0065359843 3.2491819e-07 1.7331934e-06 8.9720169e-07 -1.6556405e-06 -0.0065359843 0 18547000 -0.0065359865 -0.0065359865 3.1938994e-07 1.7101781e-06 8.8513123e-07 -1.6371395e-06 -0.0065359865 0 18547100 -0.0065359887 -0.0065359887 3.1401131e-07 1.6877376e-06 8.7336358e-07 -1.6190673e-06 -0.0065359887 0 18547200 -0.0065359909 -0.0065359909 3.0877774e-07 1.6658539e-06 8.6188921e-07 -1.6014099e-06 -0.0065359909 0 18547300 -0.006535993 -0.006535993 3.0368478e-07 1.6445093e-06 8.5069887e-07 -1.5841539e-06 -0.006535993 0 18547400 -0.0065359952 -0.0065359952 2.9872813e-07 1.623687e-06 8.3978369e-07 -1.5672863e-06 -0.0065359952 0 18547500 -0.0065359973 -0.0065359973 2.9390365e-07 1.6033705e-06 8.2913508e-07 -1.5507947e-06 -0.0065359973 0 18547600 -0.0065359994 -0.0065359994 2.8920729e-07 1.5835442e-06 8.1874475e-07 -1.5346671e-06 -0.0065359994 0 18547700 -0.0065360015 -0.0065360015 2.8463514e-07 1.5641928e-06 8.086047e-07 -1.5188921e-06 -0.0065360015 0 18547800 -0.0065360035 -0.0065360035 2.8018342e-07 1.5453017e-06 7.9870719e-07 -1.5034586e-06 -0.0065360035 0 18547900 -0.0065360056 -0.0065360056 2.7584847e-07 1.5268566e-06 7.8904477e-07 -1.4883559e-06 -0.0065360056 0 18548000 -0.0065360077 -0.0065360077 2.7162673e-07 1.5088438e-06 7.7961023e-07 -1.4735738e-06 -0.0065360077 0 18548100 -0.0065360097 -0.0065360097 2.6751477e-07 1.4912502e-06 7.7039662e-07 -1.4591025e-06 -0.0065360097 0 18548200 -0.0065360117 -0.0065360117 2.6350926e-07 1.4740629e-06 7.613972e-07 -1.4449324e-06 -0.0065360117 0 18548300 -0.0065360137 -0.0065360137 2.5960697e-07 1.4572698e-06 7.5260549e-07 -1.4310543e-06 -0.0065360137 0 18548400 -0.0065360157 -0.0065360157 2.5580479e-07 1.4408587e-06 7.4401522e-07 -1.4174596e-06 -0.0065360157 0 18548500 -0.0065360177 -0.0065360177 2.5209967e-07 1.4248183e-06 7.3562033e-07 -1.4041396e-06 -0.0065360177 0 18548600 -0.0065360197 -0.0065360197 2.484887e-07 1.4091375e-06 7.2741494e-07 -1.3910863e-06 -0.0065360197 0 18548700 -0.0065360217 -0.0065360217 2.4496906e-07 1.3938054e-06 7.1939345e-07 -1.3782917e-06 -0.0065360217 0 18548800 -0.0065360236 -0.0065360236 2.41538e-07 1.3788118e-06 7.1155034e-07 -1.3657481e-06 -0.0065360236 0 18548900 -0.0065360256 -0.0065360256 2.3819283e-07 1.3641466e-06 7.0388036e-07 -1.3534484e-06 -0.0065360256 0 18549000 -0.0065360275 -0.0065360275 2.3493102e-07 1.3498001e-06 6.9637839e-07 -1.3413855e-06 -0.0065360275 0 18549100 -0.0065360294 -0.0065360294 2.3175006e-07 1.3357631e-06 6.8903951e-07 -1.3295524e-06 -0.0065360294 0 18549200 -0.0065360313 -0.0065360313 2.2864754e-07 1.3220263e-06 6.8185894e-07 -1.3179426e-06 -0.0065360313 0 18549300 -0.0065360332 -0.0065360332 2.2562113e-07 1.3085812e-06 6.7483206e-07 -1.3065499e-06 -0.0065360332 0 18549400 -0.0065360351 -0.0065360351 2.2266855e-07 1.2954192e-06 6.6795443e-07 -1.2953679e-06 -0.0065360351 0 18549500 -0.006536037 -0.006536037 2.1978765e-07 1.2825322e-06 6.6122174e-07 -1.284391e-06 -0.006536037 0 18549600 -0.0065360388 -0.0065360388 2.1697629e-07 1.2699123e-06 6.5462982e-07 -1.2736132e-06 -0.0065360388 0 18549700 -0.0065360407 -0.0065360407 2.1423241e-07 1.2575518e-06 6.4817462e-07 -1.2630292e-06 -0.0065360407 0 18549800 -0.0065360425 -0.0065360425 2.1155404e-07 1.2454434e-06 6.4185227e-07 -1.2526336e-06 -0.0065360425 0 18549900 -0.0065360443 -0.0065360443 2.0893924e-07 1.2335799e-06 6.3565899e-07 -1.2424212e-06 -0.0065360443 0 18550000 -0.0065360461 -0.0065360461 2.0638617e-07 1.2219545e-06 6.2959113e-07 -1.2323871e-06 -0.0065360461 0 18550100 -0.006536048 -0.006536048 2.0389301e-07 1.2105603e-06 6.2364516e-07 -1.2225265e-06 -0.006536048 0 18550200 -0.0065360498 -0.0065360498 2.0145803e-07 1.1993911e-06 6.1781768e-07 -1.2128347e-06 -0.0065360498 0 18550300 -0.0065360515 -0.0065360515 1.9907952e-07 1.1884404e-06 6.1210537e-07 -1.2033072e-06 -0.0065360515 0 18550400 -0.0065360533 -0.0065360533 1.9675586e-07 1.1777023e-06 6.0650506e-07 -1.1939398e-06 -0.0065360533 0 18550500 -0.0065360551 -0.0065360551 1.9448546e-07 1.167171e-06 6.0101363e-07 -1.1847282e-06 -0.0065360551 0 18550600 -0.0065360568 -0.0065360568 1.9226679e-07 1.1568406e-06 5.956281e-07 -1.1756683e-06 -0.0065360568 0 18550700 -0.0065360586 -0.0065360586 1.9009836e-07 1.1467059e-06 5.9034557e-07 -1.1667564e-06 -0.0065360586 0 18550800 -0.0065360603 -0.0065360603 1.8797872e-07 1.1367613e-06 5.8516325e-07 -1.1579884e-06 -0.0065360603 0 18550900 -0.0065360621 -0.0065360621 1.859065e-07 1.1270019e-06 5.800784e-07 -1.1493608e-06 -0.0065360621 0 18551000 -0.0065360638 -0.0065360638 1.8388034e-07 1.1174226e-06 5.7508842e-07 -1.14087e-06 -0.0065360638 0 18551100 -0.0065360655 -0.0065360655 1.8189892e-07 1.1080186e-06 5.7019074e-07 -1.1325126e-06 -0.0065360655 0 18551200 -0.0065360672 -0.0065360672 1.7996099e-07 1.0987853e-06 5.6538291e-07 -1.1242853e-06 -0.0065360672 0 18551300 -0.0065360689 -0.0065360689 1.7806532e-07 1.0897181e-06 5.6066253e-07 -1.1161847e-06 -0.0065360689 0 18551400 -0.0065360706 -0.0065360706 1.7621072e-07 1.0808127e-06 5.5602731e-07 -1.1082079e-06 -0.0065360706 0 18551500 -0.0065360722 -0.0065360722 1.7439602e-07 1.0720648e-06 5.5147499e-07 -1.1003517e-06 -0.0065360722 0 18551600 -0.0065360739 -0.0065360739 1.7262015e-07 1.0634703e-06 5.4700343e-07 -1.0926133e-06 -0.0065360739 0 18551700 -0.0065360755 -0.0065360755 1.7088199e-07 1.0550252e-06 5.4261048e-07 -1.0849898e-06 -0.0065360755 0 18551800 -0.0065360772 -0.0065360772 1.6918051e-07 1.0467258e-06 5.3829415e-07 -1.0774784e-06 -0.0065360772 0 18551900 -0.0065360788 -0.0065360788 1.6751469e-07 1.0385681e-06 5.3405245e-07 -1.0700765e-06 -0.0065360788 0 18552000 -0.0065360805 -0.0065360805 1.6588355e-07 1.0305487e-06 5.2988346e-07 -1.0627815e-06 -0.0065360805 0 18552100 -0.0065360821 -0.0065360821 1.6428614e-07 1.022664e-06 5.2578532e-07 -1.0555909e-06 -0.0065360821 0 18552200 -0.0065360837 -0.0065360837 1.6272152e-07 1.0149106e-06 5.2175626e-07 -1.0485023e-06 -0.0065360837 0 18552300 -0.0065360853 -0.0065360853 1.6118883e-07 1.0072853e-06 5.1779452e-07 -1.0415133e-06 -0.0065360853 0 18552400 -0.0065360869 -0.0065360869 1.5968717e-07 9.9978476e-07 5.1389841e-07 -1.0346217e-06 -0.0065360869 0 18552500 -0.0065360885 -0.0065360885 1.5821573e-07 9.9240596e-07 5.1006631e-07 -1.0278251e-06 -0.0065360885 0 18552600 -0.0065360901 -0.0065360901 1.5677367e-07 9.8514588e-07 5.0629662e-07 -1.0211215e-06 -0.0065360901 0 18552700 -0.0065360916 -0.0065360916 1.5536021e-07 9.7800161e-07 5.025878e-07 -1.0145088e-06 -0.0065360916 0 18552800 -0.0065360932 -0.0065360932 1.5397459e-07 9.7097031e-07 4.9893835e-07 -1.0079849e-06 -0.0065360932 0 18552900 -0.0065360948 -0.0065360948 1.5261605e-07 9.6404925e-07 4.9534683e-07 -1.0015479e-06 -0.0065360948 0 18553000 -0.0065360963 -0.0065360963 1.5128389e-07 9.5723577e-07 4.9181183e-07 -9.9519592e-07 -0.0065360963 0 18553100 -0.0065360978 -0.0065360978 1.4997741e-07 9.5052728e-07 4.8833199e-07 -9.8892703e-07 -0.0065360978 0 18553200 -0.0065360994 -0.0065360994 1.4869593e-07 9.4392129e-07 4.8490599e-07 -9.8273948e-07 -0.0065360994 0 18553300 -0.0065361009 -0.0065361009 1.4743879e-07 9.3741536e-07 4.8153254e-07 -9.7663152e-07 -0.0065361009 0 18553400 -0.0065361024 -0.0065361024 1.4620537e-07 9.3100713e-07 4.782104e-07 -9.7060143e-07 -0.0065361024 0 18553500 -0.0065361039 -0.0065361039 1.4499503e-07 9.2469431e-07 4.7493835e-07 -9.6464759e-07 -0.0065361039 0 18553600 -0.0065361054 -0.0065361054 1.4380718e-07 9.1847467e-07 4.7171523e-07 -9.5876837e-07 -0.0065361054 0 18553700 -0.0065361069 -0.0065361069 1.4264124e-07 9.1234607e-07 4.6853988e-07 -9.5296222e-07 -0.0065361069 0 18553800 -0.0065361084 -0.0065361084 1.4149666e-07 9.0630642e-07 4.6541122e-07 -9.4722765e-07 -0.0065361084 0 18553900 -0.0065361099 -0.0065361099 1.4037287e-07 9.0035364e-07 4.6232815e-07 -9.4156317e-07 -0.0065361099 0 18554000 -0.0065361114 -0.0065361114 1.3926936e-07 8.9448579e-07 4.5928963e-07 -9.3596733e-07 -0.0065361114 0 18554100 -0.0065361128 -0.0065361128 1.381856e-07 8.8870095e-07 4.5629466e-07 -9.304388e-07 -0.0065361128 0 18554150 -0.0065361136 -0.0065361136 1.3765098e-07 8.8583908e-07 4.548132e-07 -9.2769933e-07 -0.0065361136 0 Loop time of 43.9548 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065359166511 -0.00653611353636 -0.00653611355094 Force two-norm initial, final = 8.71491e-06 3.81846e-06 Force max component initial, final = 6.79717e-06 7.81215e-07 Final line search alpha, max atom move = 1 7.81215e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0126 | 1.0126 | 1.0126 | 0.0 | 2.30 Output | 0.019662 | 0.019662 | 0.019662 | 0.0 | 0.04 Modify | 0.051661 | 0.051661 | 0.051661 | 0.0 | 0.12 Other | | 3.427 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18554150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18554150 -0.0065363455 -0.0065363455 -0.0003390286 0.0001891205 -7.7783634e-05 -0.0011284227 -0.0065363455 0 18554200 -0.0065363462 -0.0065363462 -3.6246015e-07 1.4660865e-05 1.0302183e-06 -1.6778463e-05 -0.0065363462 0 18554300 -0.0065363476 -0.0065363476 -5.5091918e-08 2.8115531e-07 1.077481e-07 -5.5417916e-07 -0.0065363476 0 18554400 -0.006536349 -0.006536349 -5.0503787e-08 2.714744e-07 1.2935197e-07 -5.5233772e-07 -0.006536349 0 18554500 -0.0065363503 -0.0065363503 -4.6095454e-08 2.8270137e-07 1.3557661e-07 -5.5656435e-07 -0.0065363503 0 18554600 -0.0065363517 -0.0065363517 -4.1848132e-08 2.935207e-07 1.4150259e-07 -5.6056769e-07 -0.0065363517 0 18554700 -0.006536353 -0.006536353 -3.7755862e-08 3.0389744e-07 1.471883e-07 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4.9146414e-07 2.5317344e-07 -5.6099325e-07 -0.0065364368 0 18562100 -0.0065364378 -0.0065364378 6.1401058e-08 4.908074e-07 2.5287092e-07 -5.5947514e-07 -0.0065364378 0 18562200 -0.0065364388 -0.0065364388 6.1576506e-08 4.9012478e-07 2.5255412e-07 -5.5794938e-07 -0.0065364388 0 18562300 -0.0065364398 -0.0065364398 6.1741498e-08 4.8941739e-07 2.5222365e-07 -5.5641655e-07 -0.0065364398 0 18562400 -0.0065364407 -0.0065364407 6.1896383e-08 4.8868624e-07 2.5188007e-07 -5.5487716e-07 -0.0065364407 0 18562500 -0.0065364417 -0.0065364417 6.2041504e-08 4.8793233e-07 2.5152391e-07 -5.5333173e-07 -0.0065364417 0 18562600 -0.0065364427 -0.0065364427 6.2177197e-08 4.8715665e-07 2.511557e-07 -5.5178076e-07 -0.0065364427 0 18562700 -0.0065364436 -0.0065364436 6.2303777e-08 4.8636009e-07 2.5077594e-07 -5.5022471e-07 -0.0065364436 0 18562800 -0.0065364446 -0.0065364446 6.2421565e-08 4.8554359e-07 2.5038513e-07 -5.4866403e-07 -0.0065364446 0 18562900 -0.0065364455 -0.0065364455 6.2530849e-08 4.84708e-07 2.4998372e-07 -5.4709917e-07 -0.0065364455 0 18563000 -0.0065364465 -0.0065364465 6.2631915e-08 4.8385413e-07 2.4957216e-07 -5.4553055e-07 -0.0065364465 0 18563100 -0.0065364474 -0.0065364474 6.2725054e-08 4.8298282e-07 2.4915091e-07 -5.4395857e-07 -0.0065364474 0 18563200 -0.0065364484 -0.0065364484 6.2810528e-08 4.8209484e-07 2.4872037e-07 -5.4238363e-07 -0.0065364484 0 18563300 -0.0065364493 -0.0065364493 6.2888611e-08 4.8119095e-07 2.4828097e-07 -5.4080609e-07 -0.0065364493 0 18563400 -0.0065364502 -0.0065364502 6.2959551e-08 4.8027188e-07 2.4783309e-07 -5.3922632e-07 -0.0065364502 0 18563500 -0.0065364512 -0.0065364512 6.3023579e-08 4.793383e-07 2.473771e-07 -5.3764466e-07 -0.0065364512 0 18563600 -0.0065364521 -0.0065364521 6.3080937e-08 4.7839089e-07 2.4691338e-07 -5.3606146e-07 -0.0065364521 0 18563700 -0.006536453 -0.006536453 6.3131868e-08 4.7743034e-07 2.4644228e-07 -5.3447702e-07 -0.006536453 0 18563800 -0.0065364539 -0.0065364539 6.3176572e-08 4.7645723e-07 2.4596414e-07 -5.3289165e-07 -0.0065364539 0 18563900 -0.0065364549 -0.0065364549 6.3215282e-08 4.7547221e-07 2.4547929e-07 -5.3130565e-07 -0.0065364549 0 18564000 -0.0065364558 -0.0065364558 6.3248182e-08 4.7447582e-07 2.4498804e-07 -5.2971931e-07 -0.0065364558 0 18564100 -0.0065364567 -0.0065364567 6.3275491e-08 4.7346866e-07 2.4449071e-07 -5.281329e-07 -0.0065364567 0 18564150 -0.0065364571 -0.0065364571 6.3287106e-08 4.7296122e-07 2.4423986e-07 -5.2733976e-07 -0.0065364571 0 Loop time of 43.7574 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653634546923 -0.00653645713814 -0.00653645714722 Force two-norm initial, final = 4.80597e-06 3.01396e-06 Force max component initial, final = 2.9883e-06 5.87732e-07 Final line search alpha, max atom move = 1 5.87732e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.916 | 39.916 | 39.916 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9998 | 0.9998 | 0.9998 | 0.0 | 2.28 Output | 0.0033791 | 0.0033791 | 0.0033791 | 0.0 | 0.01 Modify | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.16 Other | | 2.766 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18564150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18564150 -0.0065374938 -0.0065374938 -0.0015293531 0.00043650413 -0.00039510186 -0.0046294615 -0.0065374938 0 18564200 -0.0065374953 -0.0065374953 -2.0536217e-06 4.9426312e-05 8.2415059e-06 -6.3828682e-05 -0.0065374953 0 18564300 -0.0065374964 -0.0065374964 -7.0157005e-07 -1.6463823e-06 -1.0247515e-06 5.6642366e-07 -0.0065374964 0 18564400 -0.0065374976 -0.0065374976 -6.7919736e-07 -1.6588291e-06 -9.48262e-07 5.6949897e-07 -0.0065374976 0 18564500 -0.0065374987 -0.0065374987 -6.5764694e-07 -1.603725e-06 -9.1670614e-07 5.4749035e-07 -0.0065374987 0 18564600 -0.0065374997 -0.0065374997 -6.3683672e-07 -1.5501613e-06 -8.8627884e-07 5.2592994e-07 -0.0065374997 0 18564700 -0.0065375008 -0.0065375008 -6.1673781e-07 -1.4982444e-06 -8.5679643e-07 5.0482743e-07 -0.0065375008 0 18564800 -0.0065375018 -0.0065375018 -5.973226e-07 -1.4479226e-06 -8.2822776e-07 4.8418254e-07 -0.0065375018 0 18564900 -0.0065375028 -0.0065375028 -5.7856469e-07 -1.399145e-06 -8.0054313e-07 4.6399409e-07 -0.0065375028 0 18565000 -0.0065375038 -0.0065375038 -5.6043887e-07 -1.3518627e-06 -7.7371392e-07 4.4426001e-07 -0.0065375038 0 18565100 -0.0065375047 -0.0065375047 -5.4292101e-07 -1.3060282e-06 -7.4771242e-07 4.2497754e-07 -0.0065375047 0 18565200 -0.0065375057 -0.0065375057 -5.2598806e-07 -1.2615955e-06 -7.2251187e-07 4.0614316e-07 -0.0065375057 0 18565300 -0.0065375066 -0.0065375066 -5.0961792e-07 -1.2185202e-06 -6.9808641e-07 3.8775284e-07 -0.0065375066 0 18565400 -0.0065375075 -0.0065375075 -4.9378952e-07 -1.1767594e-06 -6.7441109e-07 3.6980192e-07 -0.0065375075 0 18565500 -0.0065375084 -0.0065375084 -4.7848261e-07 -1.1362714e-06 -6.5146174e-07 3.5228532e-07 -0.0065375084 0 18565600 -0.0065375093 -0.0065375093 -4.6367785e-07 -1.097016e-06 -6.2921502e-07 3.3519752e-07 -0.0065375093 0 18565700 -0.0065375102 -0.0065375102 -4.4935669e-07 -1.0589543e-06 -6.0764842e-07 3.1853268e-07 -0.0065375102 0 18565800 -0.0065375111 -0.0065375111 -4.3550138e-07 -1.0220486e-06 -5.8674012e-07 3.022846e-07 -0.0065375111 0 18565900 -0.0065375119 -0.0065375119 -4.2209489e-07 -9.862624e-07 -5.6646906e-07 2.864468e-07 -0.0065375119 0 18566000 -0.0065375128 -0.0065375128 -4.0912089e-07 -9.5156042e-07 -5.4681488e-07 2.7101263e-07 -0.0065375128 0 18566100 -0.0065375136 -0.0065375136 -3.9656375e-07 -9.1790855e-07 -5.2775789e-07 2.5597519e-07 -0.0065375136 0 18566200 -0.0065375144 -0.0065375144 -3.8440846e-07 -8.8527375e-07 -5.0927906e-07 2.4132743e-07 -0.0065375144 0 18566300 -0.0065375152 -0.0065375152 -3.7264061e-07 -8.5362403e-07 -4.9136001e-07 2.2706221e-07 -0.0065375152 0 18566400 -0.006537516 -0.006537516 -3.612464e-07 -8.229285e-07 -4.7398293e-07 2.1317223e-07 -0.006537516 0 18566500 -0.0065375168 -0.0065375168 -3.5021257e-07 -7.9315721e-07 -4.5713065e-07 1.9965015e-07 -0.0065375168 0 18566600 -0.0065375176 -0.0065375176 -3.3952637e-07 -7.6428119e-07 -4.4078653e-07 1.864886e-07 -0.0065375176 0 18566700 -0.0065375183 -0.0065375183 -3.2917559e-07 -7.3627241e-07 -4.2493449e-07 1.7368011e-07 -0.0065375183 0 18566800 -0.0065375191 -0.0065375191 -3.1914849e-07 -7.0910374e-07 -4.0955899e-07 1.6121727e-07 -0.0065375191 0 18566900 -0.0065375199 -0.0065375199 -3.0943377e-07 -6.8274895e-07 -3.9464498e-07 1.4909263e-07 -0.0065375199 0 18567000 -0.0065375206 -0.0065375206 -3.0002061e-07 -6.5718263e-07 -3.8017794e-07 1.3729874e-07 -0.0065375206 0 18567100 -0.0065375214 -0.0065375214 -2.9089856e-07 -6.3238017e-07 -3.661438e-07 1.2582828e-07 -0.0065375214 0 18567200 -0.0065375221 -0.0065375221 -2.8205764e-07 -6.0831782e-07 -3.5252897e-07 1.1467388e-07 -0.0065375221 0 18567300 -0.0065375228 -0.0065375228 -2.7348819e-07 -5.8497252e-07 -3.393203e-07 1.0382825e-07 -0.0065375228 0 18567400 -0.0065375235 -0.0065375235 -2.6518094e-07 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-1.6271508e-07 -0.0065375513 0 18571900 -0.0065375519 -0.0065375519 -6.1980121e-08 -7.9693033e-09 -1.2559941e-08 -1.6541112e-07 -0.0065375519 0 18572000 -0.0065375525 -0.0065375525 -5.97731e-08 -2.0837905e-09 -9.2143389e-09 -1.6802117e-07 -0.0065375525 0 18572100 -0.006537553 -0.006537553 -5.7624463e-08 3.6363008e-09 -5.9620352e-09 -1.7054765e-07 -0.006537553 0 18572200 -0.0065375536 -0.0065375536 -5.5532499e-08 9.1957754e-09 -2.8003553e-09 -1.7299292e-07 -0.0065375536 0 18572300 -0.0065375542 -0.0065375542 -5.3495547e-08 1.4599274e-08 2.7334591e-10 -1.7535926e-07 -0.0065375542 0 18572400 -0.0065375547 -0.0065375547 -5.151202e-08 1.9851274e-08 3.2615821e-09 -1.7764892e-07 -0.0065375547 0 18572500 -0.0065375553 -0.0065375553 -4.9580359e-08 2.4956153e-08 6.1668174e-09 -1.7986405e-07 -0.0065375553 0 18572600 -0.0065375558 -0.0065375558 -4.7699079e-08 2.9918104e-08 8.9914163e-09 -1.8200676e-07 -0.0065375558 0 18572700 -0.0065375564 -0.0065375564 -4.5866716e-08 3.4741247e-08 1.1737697e-08 -1.8407909e-07 -0.0065375564 0 18572800 -0.006537557 -0.006537557 -4.4081873e-08 3.9429524e-08 1.4407889e-08 -1.8608303e-07 -0.006537557 0 18572900 -0.0065375575 -0.0065375575 -4.2343184e-08 4.3986811e-08 1.7004167e-08 -1.8802053e-07 -0.0065375575 0 18573000 -0.0065375581 -0.0065375581 -4.0649327e-08 4.8416823e-08 1.9528634e-08 -1.8989344e-07 -0.0065375581 0 18573100 -0.0065375586 -0.0065375586 -3.8999032e-08 5.2723178e-08 2.1983318e-08 -1.9170359e-07 -0.0065375586 0 18573200 -0.0065375591 -0.0065375591 -3.7391056e-08 5.690938e-08 2.4370203e-08 -1.9345275e-07 -0.0065375591 0 18573300 -0.0065375597 -0.0065375597 -3.5824194e-08 6.0978853e-08 2.6691203e-08 -1.9514264e-07 -0.0065375597 0 18573400 -0.0065375602 -0.0065375602 -3.4297295e-08 6.4934856e-08 2.8948182e-08 -1.9677492e-07 -0.0065375602 0 18573500 -0.0065375608 -0.0065375608 -3.2809234e-08 6.8780622e-08 3.1142924e-08 -1.9835125e-07 -0.0065375608 0 18573600 -0.0065375613 -0.0065375613 -3.135891e-08 7.2519238e-08 3.3277191e-08 -1.9987316e-07 -0.0065375613 0 18573700 -0.0065375618 -0.0065375618 -2.9945275e-08 7.615371e-08 3.5352683e-08 -2.0134222e-07 -0.0065375618 0 18573800 -0.0065375624 -0.0065375624 -2.8567293e-08 7.9686974e-08 3.7371026e-08 -2.0275988e-07 -0.0065375624 0 18573900 -0.0065375629 -0.0065375629 -2.7223982e-08 8.3121838e-08 3.9333832e-08 -2.0412762e-07 -0.0065375629 0 18574000 -0.0065375634 -0.0065375634 -2.5914382e-08 8.6461062e-08 4.1242631e-08 -2.0544684e-07 -0.0065375634 0 18574100 -0.006537564 -0.006537564 -2.4637537e-08 8.970732e-08 4.3098943e-08 -2.0671887e-07 -0.006537564 0 18574150 -0.0065375642 -0.0065375642 -2.4011122e-08 9.129639e-08 4.400787e-08 -2.0733763e-07 -0.0065375642 0 Loop time of 43.9373 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653749382979 -0.00653756423196 -0.00653756423724 Force two-norm initial, final = 1.28263e-05 2.2985e-06 Force max component initial, final = 1.22596e-05 4.49135e-07 Final line search alpha, max atom move = 1 4.49135e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.722 | 39.722 | 39.722 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90197 | 0.90197 | 0.90197 | 0.0 | 2.05 Output | 0.0034609 | 0.0034609 | 0.0034609 | 0.0 | 0.01 Modify | 0.072035 | 0.072035 | 0.072035 | 0.0 | 0.16 Other | | 3.238 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18574150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18574150 -0.0065388108 -0.0065388108 -0.0018345564 0.0015020489 -0.00038740333 -0.0066183148 -0.0065388108 0 18574200 -0.0065388137 -0.0065388137 -2.9564466e-06 9.2858059e-05 -3.2891888e-06 -9.843821e-05 -0.0065388137 0 18574300 -0.0065388153 -0.0065388153 -1.2860298e-06 -2.941359e-06 -2.0131208e-06 1.0963905e-06 -0.0065388153 0 18574400 -0.0065388169 -0.0065388169 -1.2473893e-06 -3.0089741e-06 -1.8468963e-06 1.1137025e-06 -0.0065388169 0 18574500 -0.0065388184 -0.0065388184 -1.2101642e-06 -2.9261651e-06 -1.7952636e-06 1.090936e-06 -0.0065388184 0 18574600 -0.0065388199 -0.0065388199 -1.1742421e-06 -2.845389e-06 -1.7455026e-06 1.0681651e-06 -0.0065388199 0 18574700 -0.0065388213 -0.0065388213 -1.1395697e-06 -2.7669481e-06 -1.6972051e-06 1.045444e-06 -0.0065388213 0 18574800 -0.0065388226 -0.0065388226 -1.1060961e-06 -2.690773e-06 -1.6503244e-06 1.0228091e-06 -0.0065388226 0 18574900 -0.0065388239 -0.0065388239 -1.0737728e-06 -2.6167954e-06 -1.6048164e-06 1.0002934e-06 -0.0065388239 0 18575000 -0.0065388252 -0.0065388252 -1.0425536e-06 -2.5449491e-06 -1.5606383e-06 9.7792656e-07 -0.0065388252 0 18575100 -0.0065388264 -0.0065388264 -1.0123945e-06 -2.4751699e-06 -1.5177488e-06 9.5573523e-07 -0.0065388264 0 18575200 -0.0065388275 -0.0065388275 -9.832535e-07 -2.4073957e-06 -1.476108e-06 9.3374322e-07 -0.0065388275 0 18575300 -0.0065388286 -0.0065388286 -9.550905e-07 -2.3415661e-06 -1.4356771e-06 9.1197179e-07 -0.0065388286 0 18575400 -0.0065388297 -0.0065388297 -9.278673e-07 -2.2776228e-06 -1.3964189e-06 8.9043977e-07 -0.0065388297 0 18575500 -0.0065388308 -0.0065388308 -9.0154739e-07 -2.215509e-06 -1.3582969e-06 8.691638e-07 -0.0065388308 0 18575600 -0.0065388318 -0.0065388318 -8.7609592e-07 -2.1551699e-06 -1.3212764e-06 8.4815852e-07 -0.0065388318 0 18575700 -0.0065388327 -0.0065388327 -8.5147958e-07 -2.0965521e-06 -1.2853233e-06 8.2743671e-07 -0.0065388327 0 18575800 -0.0065388337 -0.0065388337 -8.2766656e-07 -2.0396042e-06 -1.2504049e-06 8.0700941e-07 -0.0065388337 0 18575900 -0.0065388346 -0.0065388346 -8.0462646e-07 -1.984276e-06 -1.2164894e-06 7.8688605e-07 -0.0065388346 0 18576000 -0.0065388355 -0.0065388355 -7.8233019e-07 -1.9305191e-06 -1.1835462e-06 7.6707469e-07 -0.0065388355 0 18576100 -0.0065388363 -0.0065388363 -7.6074993e-07 -1.8782864e-06 -1.1515454e-06 7.4758202e-07 -0.0065388363 0 18576200 -0.0065388372 -0.0065388372 -7.3985907e-07 -1.8275324e-06 -1.1204584e-06 7.2841352e-07 -0.0065388372 0 18576300 -0.006538838 -0.006538838 -7.1963216e-07 -1.7782129e-06 -1.0902572e-06 7.0957355e-07 -0.006538838 0 18576400 -0.0065388388 -0.0065388388 -7.0004477e-07 -1.730285e-06 -1.0609148e-06 6.9106547e-07 -0.0065388388 0 18576500 -0.0065388396 -0.0065388396 -6.8107359e-07 -1.6837072e-06 -1.0324053e-06 6.7289171e-07 -0.0065388396 0 18576600 -0.0065388403 -0.0065388403 -6.6269623e-07 -1.6384393e-06 -1.0047032e-06 6.5505383e-07 -0.0065388403 0 18576700 -0.006538841 -0.006538841 -6.4489127e-07 -1.5944423e-06 -9.7778416e-07 6.3755262e-07 -0.006538841 0 18576800 -0.0065388418 -0.0065388418 -6.2763815e-07 -1.5516783e-06 -9.5162441e-07 6.2038821e-07 -0.0065388418 0 18576900 -0.0065388424 -0.0065388424 -6.1091718e-07 -1.5101106e-06 -9.2620102e-07 6.0356005e-07 -0.0065388424 0 18577000 -0.0065388431 -0.0065388431 -5.9470947e-07 -1.4697037e-06 -9.0149176e-07 5.8706705e-07 -0.0065388431 0 18577100 -0.0065388438 -0.0065388438 -5.789969e-07 -1.4304232e-06 -8.7747512e-07 5.7090757e-07 -0.0065388438 0 18577200 -0.0065388444 -0.0065388444 -5.6376207e-07 -1.3922355e-06 -8.5413023e-07 5.5507954e-07 -0.0065388444 0 18577300 -0.0065388451 -0.0065388451 -5.4898832e-07 -1.3551084e-06 -8.3143694e-07 5.3958042e-07 -0.0065388451 0 18577400 -0.0065388457 -0.0065388457 -5.346596e-07 -1.3190105e-06 -8.0937568e-07 5.2440734e-07 -0.0065388457 0 18577500 -0.0065388463 -0.0065388463 -5.2076053e-07 -1.2839112e-06 -7.879275e-07 5.0955707e-07 -0.0065388463 0 18577600 -0.0065388469 -0.0065388469 -5.0727634e-07 -1.249781e-06 -7.6707408e-07 4.9502608e-07 -0.0065388469 0 18577700 -0.0065388475 -0.0065388475 -4.9419282e-07 -1.2165914e-06 -7.4679763e-07 4.808106e-07 -0.0065388475 0 18577800 -0.0065388481 -0.0065388481 -4.8149635e-07 -1.1843147e-06 -7.2708096e-07 4.669066e-07 -0.0065388481 0 18577900 -0.0065388486 -0.0065388486 -4.6917377e-07 -1.1529238e-06 -7.0790737e-07 4.5330987e-07 -0.0065388486 0 18578000 -0.0065388492 -0.0065388492 -4.5721251e-07 -1.1223928e-06 -6.8926074e-07 4.4001602e-07 -0.0065388492 0 18578100 -0.0065388497 -0.0065388497 -4.4560042e-07 -1.0926964e-06 -6.7112539e-07 4.270205e-07 -0.0065388497 0 18578200 -0.0065388502 -0.0065388502 -4.3432585e-07 -1.06381e-06 -6.5348619e-07 4.1431863e-07 -0.0065388502 0 18578300 -0.0065388508 -0.0065388508 -4.2337756e-07 -1.0357099e-06 -6.363284e-07 4.0190563e-07 -0.0065388508 0 18578400 -0.0065388513 -0.0065388513 -4.1274477e-07 -1.0083731e-06 -6.1963785e-07 3.8977664e-07 -0.0065388513 0 18578500 -0.0065388518 -0.0065388518 -4.0241706e-07 -9.8177719e-07 -6.0340071e-07 3.7792673e-07 -0.0065388518 0 18578600 -0.0065388523 -0.0065388523 -3.9238444e-07 -9.5590056e-07 -5.8760363e-07 3.6635088e-07 -0.0065388523 0 18578700 -0.0065388528 -0.0065388528 -3.8263726e-07 -9.307222e-07 -5.7223366e-07 3.5504409e-07 -0.0065388528 0 18578800 -0.0065388533 -0.0065388533 -3.7316625e-07 -9.0622176e-07 -5.5727825e-07 3.4400126e-07 -0.0065388533 0 18578900 -0.0065388538 -0.0065388538 -3.6396245e-07 -8.8237948e-07 -5.4272523e-07 3.3321736e-07 -0.0065388538 0 18579000 -0.0065388542 -0.0065388542 -3.5501727e-07 -8.5917625e-07 -5.2856284e-07 3.2268729e-07 -0.0065388542 0 18579100 -0.0065388547 -0.0065388547 -3.463224e-07 -8.3659349e-07 -5.1477965e-07 3.1240596e-07 -0.0065388547 0 18579200 -0.0065388551 -0.0065388551 -3.3786982e-07 -8.1461321e-07 -5.0136459e-07 3.0236835e-07 -0.0065388551 0 18579300 -0.0065388556 -0.0065388556 -3.2965183e-07 -7.9321796e-07 -4.8830691e-07 2.9256939e-07 -0.0065388556 0 18579400 -0.0065388561 -0.0065388561 -3.2166098e-07 -7.7239082e-07 -4.7559625e-07 2.8300413e-07 -0.0065388561 0 18579500 -0.0065388565 -0.0065388565 -3.1389012e-07 -7.521154e-07 -4.6322252e-07 2.7366755e-07 -0.0065388565 0 18579600 -0.0065388569 -0.0065388569 -3.0633231e-07 -7.3237576e-07 -4.5117594e-07 2.6455477e-07 -0.0065388569 0 18579700 -0.0065388574 -0.0065388574 -2.9898088e-07 -7.1315649e-07 -4.3944704e-07 2.556609e-07 -0.0065388574 0 18579800 -0.0065388578 -0.0065388578 -2.9182938e-07 -6.9444261e-07 -4.2802666e-07 2.4698112e-07 -0.0065388578 0 18579900 -0.0065388582 -0.0065388582 -2.8487161e-07 -6.7621963e-07 -4.1690587e-07 2.3851068e-07 -0.0065388582 0 18580000 -0.0065388586 -0.0065388586 -2.7810157e-07 -6.5847348e-07 -4.0607608e-07 2.3024486e-07 -0.0065388586 0 18580100 -0.0065388591 -0.0065388591 -2.7151345e-07 -6.411905e-07 -3.9552889e-07 2.2217905e-07 -0.0065388591 0 18580200 -0.0065388595 -0.0065388595 -2.6510166e-07 -6.2435745e-07 -3.8525622e-07 2.1430868e-07 -0.0065388595 0 18580300 -0.0065388599 -0.0065388599 -2.5886083e-07 -6.0796152e-07 -3.752502e-07 2.0662923e-07 -0.0065388599 0 18580400 -0.0065388603 -0.0065388603 -2.5278572e-07 -5.9199024e-07 -3.6550319e-07 1.9913628e-07 -0.0065388603 0 18580500 -0.0065388607 -0.0065388607 -2.4687129e-07 -5.7643153e-07 -3.5600783e-07 1.918255e-07 -0.0065388607 0 18580600 -0.0065388611 -0.0065388611 -2.4111267e-07 -5.6127369e-07 -3.4675693e-07 1.846926e-07 -0.0065388611 0 18580700 -0.0065388615 -0.0065388615 -2.3550518e-07 -5.4650535e-07 -3.3774354e-07 1.7773335e-07 -0.0065388615 0 18580800 -0.0065388618 -0.0065388618 -2.3004426e-07 -5.3211551e-07 -3.2896092e-07 1.7094366e-07 -0.0065388618 0 18580900 -0.0065388622 -0.0065388622 -2.2472553e-07 -5.1809347e-07 -3.2040257e-07 1.6431945e-07 -0.0065388622 0 18581000 -0.0065388626 -0.0065388626 -2.1954472e-07 -5.0442884e-07 -3.120621e-07 1.5785679e-07 -0.0065388626 0 18581100 -0.006538863 -0.006538863 -2.1449776e-07 -4.9111161e-07 -3.039334e-07 1.5155173e-07 -0.006538863 0 18581200 -0.0065388634 -0.0065388634 -2.0958065e-07 -4.7813199e-07 -2.9601048e-07 1.4540052e-07 -0.0065388634 0 18581300 -0.0065388637 -0.0065388637 -2.0478958e-07 -4.6548052e-07 -2.8828759e-07 1.3939936e-07 -0.0065388637 0 18581400 -0.0065388641 -0.0065388641 -2.0012082e-07 -4.5314801e-07 -2.8075909e-07 1.3354463e-07 -0.0065388641 0 18581500 -0.0065388645 -0.0065388645 -1.9557079e-07 -4.4112557e-07 -2.7341956e-07 1.2783275e-07 -0.0065388645 0 18581600 -0.0065388648 -0.0065388648 -1.9113602e-07 -4.2940454e-07 -2.6626371e-07 1.2226018e-07 -0.0065388648 0 18581700 -0.0065388652 -0.0065388652 -1.8681315e-07 -4.1797654e-07 -2.5928644e-07 1.1682352e-07 -0.0065388652 0 18581800 -0.0065388656 -0.0065388656 -1.8259893e-07 -4.0683343e-07 -2.5248277e-07 1.115194e-07 -0.0065388656 0 18581900 -0.0065388659 -0.0065388659 -1.7849021e-07 -3.9596733e-07 -2.4584787e-07 1.0634456e-07 -0.0065388659 0 18582000 -0.0065388663 -0.0065388663 -1.7448395e-07 -3.8537055e-07 -2.3937709e-07 1.0129578e-07 -0.0065388663 0 18582100 -0.0065388666 -0.0065388666 -1.7057721e-07 -3.7503568e-07 -2.3306588e-07 9.6369939e-08 -0.0065388666 0 18582200 -0.006538867 -0.006538867 -1.6676713e-07 -3.6495551e-07 -2.2690985e-07 9.156396e-08 -0.006538867 0 18582300 -0.0065388673 -0.0065388673 -1.6305095e-07 -3.5512301e-07 -2.2090472e-07 8.6874879e-08 -0.0065388673 0 18582400 -0.0065388677 -0.0065388677 -1.5942599e-07 -3.455314e-07 -2.1504634e-07 8.2299752e-08 -0.0065388677 0 18582500 -0.006538868 -0.006538868 -1.5588969e-07 -3.3617409e-07 -2.0933071e-07 7.7835743e-08 -0.006538868 0 18582600 -0.0065388684 -0.0065388684 -1.5243951e-07 -3.270447e-07 -2.0375392e-07 7.3480089e-08 -0.0065388684 0 18582700 -0.0065388687 -0.0065388687 -1.4907304e-07 -3.1813697e-07 -1.9831218e-07 6.9230032e-08 -0.0065388687 0 18582800 -0.006538869 -0.006538869 -1.4578793e-07 -3.0944491e-07 -1.9300182e-07 6.5082959e-08 -0.006538869 0 18582900 -0.0065388694 -0.0065388694 -1.4258189e-07 -3.0096267e-07 -1.8781928e-07 6.103628e-08 -0.0065388694 0 18583000 -0.0065388697 -0.0065388697 -1.3945272e-07 -2.9268454e-07 -1.8276109e-07 5.7087457e-08 -0.0065388697 0 18583100 -0.00653887 -0.00653887 -1.3639829e-07 -2.8460503e-07 -1.7782389e-07 5.3234042e-08 -0.00653887 0 18583200 -0.0065388704 -0.0065388704 -1.3341652e-07 -2.7671878e-07 -1.7300441e-07 4.9473632e-08 -0.0065388704 0 18583300 -0.0065388707 -0.0065388707 -1.305054e-07 -2.6902059e-07 -1.6829951e-07 4.5803902e-08 -0.0065388707 0 18583400 -0.006538871 -0.006538871 -1.2766298e-07 -2.6150541e-07 -1.6370609e-07 4.2222552e-08 -0.006538871 0 18583500 -0.0065388714 -0.0065388714 -1.2488738e-07 -2.5416836e-07 -1.5922117e-07 3.8727386e-08 -0.0065388714 0 18583600 -0.0065388717 -0.0065388717 -1.2217678e-07 -2.4700467e-07 -1.5484188e-07 3.5316207e-08 -0.0065388717 0 18583700 -0.006538872 -0.006538872 -1.1952939e-07 -2.4000973e-07 -1.5056537e-07 3.1986918e-08 -0.006538872 0 18583800 -0.0065388723 -0.0065388723 -1.1694351e-07 -2.3317904e-07 -1.4638895e-07 2.8737451e-08 -0.0065388723 0 18583900 -0.0065388726 -0.0065388726 -1.1441745e-07 -2.2650825e-07 -1.4230992e-07 2.5565811e-08 -0.0065388726 0 18584000 -0.006538873 -0.006538873 -1.1194962e-07 -2.1999314e-07 -1.3832575e-07 2.2470041e-08 -0.006538873 0 18584100 -0.0065388733 -0.0065388733 -1.0953842e-07 -2.136296e-07 -1.344339e-07 1.9448224e-08 -0.0065388733 0 18584150 -0.0065388734 -0.0065388734 -1.0835359e-07 -2.1050341e-07 -1.3252184e-07 1.7964467e-08 -0.0065388734 0 Loop time of 44.0098 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653881081462 -0.00653887343962 -0.00653887344277 Force two-norm initial, final = 1.84763e-05 1.776e-06 Force max component initial, final = 1.75245e-05 3.40219e-07 Final line search alpha, max atom move = 1 3.40219e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.501 | 39.501 | 39.501 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2085 | 1.2085 | 1.2085 | 0.0 | 2.75 Output | 0.023763 | 0.023763 | 0.023763 | 0.0 | 0.05 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.34 Other | | 3.127 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18584150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18584150 -0.0065406371 -0.0065406371 -0.0025876993 0.0016095579 -0.00030741141 -0.0090652445 -0.0065406371 0 18584200 -0.0065406422 -0.0065406422 -4.2158377e-06 0.00011000643 1.2206793e-05 -0.00013486074 -0.0065406422 0 18584300 -0.006540645 -0.006540645 -1.8917344e-06 -3.9746893e-06 -2.9368898e-06 1.2363759e-06 -0.006540645 0 18584400 -0.0065406477 -0.0065406477 -1.8364063e-06 -4.0344306e-06 -2.7570165e-06 1.2822284e-06 -0.0065406477 0 18584500 -0.0065406502 -0.0065406502 -1.7831495e-06 -3.9333397e-06 -2.6867874e-06 1.2706785e-06 -0.0065406502 0 18584600 -0.0065406527 -0.0065406527 -1.731784e-06 -3.8346522e-06 -2.618884e-06 1.2581843e-06 -0.0065406527 0 18584700 -0.006540655 -0.006540655 -1.6822297e-06 -3.7386746e-06 -2.5528831e-06 1.2448686e-06 -0.006540655 0 18584800 -0.0065406572 -0.0065406572 -1.6344108e-06 -3.6453302e-06 -2.4887268e-06 1.2308246e-06 -0.0065406572 0 18584900 -0.0065406594 -0.0065406594 -1.588255e-06 -3.5545434e-06 -2.4263601e-06 1.2161385e-06 -0.0065406594 0 18585000 -0.0065406614 -0.0065406614 -1.5436935e-06 -3.4662411e-06 -2.3657296e-06 1.2008901e-06 -0.0065406614 0 18585100 -0.0065406634 -0.0065406634 -1.500661e-06 -3.3803521e-06 -2.3067837e-06 1.1851527e-06 -0.0065406634 0 18585200 -0.0065406653 -0.0065406653 -1.4590951e-06 -3.2968073e-06 -2.2494724e-06 1.1689944e-06 -0.0065406653 0 18585300 -0.0065406671 -0.0065406671 -1.4189365e-06 -3.2155396e-06 -2.1937473e-06 1.1524775e-06 -0.0065406671 0 18585400 -0.0065406688 -0.0065406688 -1.3801286e-06 -3.136484e-06 -2.1395615e-06 1.1356598e-06 -0.0065406688 0 18585500 -0.0065406704 -0.0065406704 -1.3426175e-06 -3.0595773e-06 -2.0868696e-06 1.1185943e-06 -0.0065406704 0 18585600 -0.006540672 -0.006540672 -1.306352e-06 -2.9847581e-06 -2.0356275e-06 1.1013298e-06 -0.006540672 0 18585700 -0.0065406735 -0.0065406735 -1.2712828e-06 -2.9119669e-06 -1.9857925e-06 1.0839108e-06 -0.0065406735 0 18585800 -0.006540675 -0.006540675 -1.2373635e-06 -2.8411456e-06 -1.9373234e-06 1.0663787e-06 -0.006540675 0 18585900 -0.0065406764 -0.0065406764 -1.2045492e-06 -2.7722383e-06 -1.8901801e-06 1.0487708e-06 -0.0065406764 0 18586000 -0.0065406777 -0.0065406777 -1.1727974e-06 -2.7051903e-06 -1.8443236e-06 1.0311218e-06 -0.0065406777 0 18586100 -0.006540679 -0.006540679 -1.1420674e-06 -2.6399487e-06 -1.7997165e-06 1.013463e-06 -0.006540679 0 18586200 -0.0065406803 -0.0065406803 -1.1123204e-06 -2.576462e-06 -1.7563223e-06 9.9582314e-07 -0.0065406803 0 18586300 -0.0065406815 -0.0065406815 -1.0835192e-06 -2.5146803e-06 -1.7141055e-06 9.7822829e-07 -0.0065406815 0 18586400 -0.0065406827 -0.0065406827 -1.0556283e-06 -2.4545552e-06 -1.6730319e-06 9.6070219e-07 -0.0065406827 0 18586500 -0.0065406838 -0.0065406838 -1.0286137e-06 -2.3960394e-06 -1.6330682e-06 9.4326638e-07 -0.0065406838 0 18586600 -0.0065406849 -0.0065406849 -1.0024431e-06 -2.3390874e-06 -1.5941822e-06 9.2594029e-07 -0.0065406849 0 18586700 -0.0065406859 -0.0065406859 -9.7708532e-07 -2.2836548e-06 -1.5563427e-06 9.0874154e-07 -0.0065406859 0 18586800 -0.0065406869 -0.0065406869 -9.525106e-07 -2.2296983e-06 -1.5195194e-06 8.9168588e-07 -0.0065406869 0 18586900 -0.0065406879 -0.0065406879 -9.2869052e-07 -2.1771762e-06 -1.4836828e-06 8.7478749e-07 -0.0065406879 0 18587000 -0.0065406888 -0.0065406888 -9.0559778e-07 -2.1260478e-06 -1.4488046e-06 8.5805904e-07 -0.0065406888 0 18587100 -0.0065406897 -0.0065406897 -8.8320628e-07 -2.0762736e-06 -1.414857e-06 8.4151176e-07 -0.0065406897 0 18587200 -0.0065406906 -0.0065406906 -8.6149098e-07 -2.0278154e-06 -1.3818132e-06 8.2515562e-07 -0.0065406906 0 18587300 -0.0065406915 -0.0065406915 -8.404279e-07 -1.9806358e-06 -1.3496473e-06 8.0899939e-07 -0.0065406915 0 18587400 -0.0065406923 -0.0065406923 -8.1999403e-07 -1.9346988e-06 -1.318334e-06 7.9305072e-07 -0.0065406923 0 18587500 -0.0065406931 -0.0065406931 -8.0016732e-07 -1.8899693e-06 -1.2878489e-06 7.7731622e-07 -0.0065406931 0 18587600 -0.0065406939 -0.0065406939 -7.8092658e-07 -1.8464131e-06 -1.2581682e-06 7.6180162e-07 -0.0065406939 0 18587700 -0.0065406946 -0.0065406946 -7.6225153e-07 -1.8039973e-06 -1.229269e-06 7.4651173e-07 -0.0065406946 0 18587800 -0.0065406954 -0.0065406954 -7.4412266e-07 -1.7626897e-06 -1.2011289e-06 7.3145057e-07 -0.0065406954 0 18587900 -0.0065406961 -0.0065406961 -7.2652126e-07 -1.722459e-06 -1.1737262e-06 7.1662144e-07 -0.0065406961 0 18588000 -0.0065406968 -0.0065406968 -7.0942935e-07 -1.6832751e-06 -1.14704e-06 7.0202698e-07 -0.0065406968 0 18588100 -0.0065406974 -0.0065406974 -6.9282967e-07 -1.6451084e-06 -1.1210498e-06 6.8766916e-07 -0.0065406974 0 18588200 -0.0065406981 -0.0065406981 -6.7670562e-07 -1.6079304e-06 -1.0957358e-06 6.7354943e-07 -0.0065406981 0 18588300 -0.0065406987 -0.0065406987 -6.6104125e-07 -1.5717135e-06 -1.071079e-06 6.596687e-07 -0.0065406987 0 18588400 -0.0065406993 -0.0065406993 -6.4582124e-07 -1.5364306e-06 -1.0470606e-06 6.4602741e-07 -0.0065406993 0 18588500 -0.0065407 -0.0065407 -6.3103084e-07 -1.5020555e-06 -1.0236625e-06 6.3262555e-07 -0.0065407 0 18588600 -0.0065407005 -0.0065407005 -6.1665588e-07 -1.468563e-06 -1.0008674e-06 6.1946274e-07 -0.0065407005 0 18588700 -0.0065407011 -0.0065407011 -6.0268271e-07 -1.4359284e-06 -9.78658e-07 6.0653823e-07 -0.0065407011 0 18588800 -0.0065407017 -0.0065407017 -5.8909823e-07 -1.4041276e-06 -9.57018e-07 5.9385094e-07 -0.0065407017 0 18588900 -0.0065407022 -0.0065407022 -5.7588977e-07 -1.3731375e-06 -9.3593129e-07 5.813995e-07 -0.0065407022 0 18589000 -0.0065407027 -0.0065407027 -5.6304518e-07 -1.3429355e-06 -9.1538233e-07 5.6918227e-07 -0.0065407027 0 18589100 -0.0065407033 -0.0065407033 -5.5055277e-07 -1.3134996e-06 -8.9535605e-07 5.5719736e-07 -0.0065407033 0 18589200 -0.0065407038 -0.0065407038 -5.3840123e-07 -1.2848086e-06 -8.7583779e-07 5.4544271e-07 -0.0065407038 0 18589300 -0.0065407043 -0.0065407043 -5.2657971e-07 -1.2568418e-06 -8.5681334e-07 5.3391598e-07 -0.0065407043 0 18589400 -0.0065407048 -0.0065407048 -5.1507773e-07 -1.2295791e-06 -8.382689e-07 5.2261475e-07 -0.0065407048 0 18589500 -0.0065407052 -0.0065407052 -5.0388522e-07 -1.203001e-06 -8.201911e-07 5.1153641e-07 -0.0065407052 0 18589600 -0.0065407057 -0.0065407057 -4.9299242e-07 -1.1770885e-06 -8.0256692e-07 5.0067819e-07 -0.0065407057 0 18589700 -0.0065407061 -0.0065407061 -4.8238999e-07 -1.1518234e-06 -7.8538379e-07 4.9003722e-07 -0.0065407061 0 18589800 -0.0065407066 -0.0065407066 -4.7206886e-07 -1.1271877e-06 -7.6862942e-07 4.7961056e-07 -0.0065407066 0 18589900 -0.006540707 -0.006540707 -4.6202032e-07 -1.1031641e-06 -7.5229194e-07 4.6939512e-07 -0.006540707 0 18590000 -0.0065407075 -0.0065407075 -4.5223595e-07 -1.0797358e-06 -7.3635983e-07 4.5938782e-07 -0.0065407075 0 18590100 -0.0065407079 -0.0065407079 -4.4270764e-07 -1.0568864e-06 -7.2082188e-07 4.4958541e-07 -0.0065407079 0 18590200 -0.0065407083 -0.0065407083 -4.3342754e-07 -1.0346001e-06 -7.0566721e-07 4.3998469e-07 -0.0065407083 0 18590300 -0.0065407087 -0.0065407087 -4.243881e-07 -1.0128613e-06 -6.9088528e-07 4.3058233e-07 -0.0065407087 0 18590400 -0.0065407091 -0.0065407091 -4.1558202e-07 -9.9165524e-07 -6.7646585e-07 4.2137504e-07 -0.0065407091 0 18590500 -0.0065407095 -0.0065407095 -4.0700224e-07 -9.7096722e-07 -6.6239895e-07 4.1235946e-07 -0.0065407095 0 18590600 -0.0065407099 -0.0065407099 -3.9864196e-07 -9.5078318e-07 -6.4867494e-07 4.0353224e-07 -0.0065407099 0 18590700 -0.0065407102 -0.0065407102 -3.9049461e-07 -9.3108937e-07 -6.3528444e-07 3.9488999e-07 -0.0065407102 0 18590800 -0.0065407106 -0.0065407106 -3.8255383e-07 -9.1187248e-07 -6.2221834e-07 3.8642934e-07 -0.0065407106 0 18590900 -0.006540711 -0.006540711 -3.7481347e-07 -8.9311955e-07 -6.0946781e-07 3.7814694e-07 -0.006540711 0 18591000 -0.0065407113 -0.0065407113 -3.6726763e-07 -8.7481803e-07 -5.9702425e-07 3.7003941e-07 -0.0065407113 0 18591100 -0.0065407117 -0.0065407117 -3.5991055e-07 -8.569557e-07 -5.8487935e-07 3.6210341e-07 -0.0065407117 0 18591200 -0.006540712 -0.006540712 -3.527367e-07 -8.3952071e-07 -5.7302501e-07 3.5433561e-07 -0.006540712 0 18591300 -0.0065407123 -0.0065407123 -3.4574073e-07 -8.2250152e-07 -5.6145336e-07 3.4673269e-07 -0.0065407123 0 18591400 -0.0065407127 -0.0065407127 -3.3891744e-07 -8.0588695e-07 -5.5015678e-07 3.392914e-07 -0.0065407127 0 18591500 -0.006540713 -0.006540713 -3.3226185e-07 -7.8966614e-07 -5.3912786e-07 3.3200845e-07 -0.006540713 0 18591600 -0.0065407133 -0.0065407133 -3.2576908e-07 -7.7382851e-07 -5.2835938e-07 3.2488065e-07 -0.0065407133 0 18591700 -0.0065407137 -0.0065407137 -3.1943447e-07 -7.5836382e-07 -5.1784437e-07 3.1790479e-07 -0.0065407137 0 18591800 -0.006540714 -0.006540714 -3.1325347e-07 -7.432621e-07 -5.0757603e-07 3.1107774e-07 -0.006540714 0 18591900 -0.0065407143 -0.0065407143 -3.072217e-07 -7.2851369e-07 -4.9754779e-07 3.0439638e-07 -0.0065407143 0 18592000 -0.0065407146 -0.0065407146 -3.013349e-07 -7.1410915e-07 -4.8775322e-07 2.9785766e-07 -0.0065407146 0 18592100 -0.0065407149 -0.0065407149 -2.9558898e-07 -7.0003936e-07 -4.781861e-07 2.9145853e-07 -0.0065407149 0 18592200 -0.0065407152 -0.0065407152 -2.8997994e-07 -6.8629545e-07 -4.688404e-07 2.8519602e-07 -0.0065407152 0 18592300 -0.0065407155 -0.0065407155 -2.8450395e-07 -6.728688e-07 -4.5971024e-07 2.7906719e-07 -0.0065407155 0 18592400 -0.0065407158 -0.0065407158 -2.7915726e-07 -6.5975101e-07 -4.5078991e-07 2.7306914e-07 -0.0065407158 0 18592500 -0.006540716 -0.006540716 -2.7393627e-07 -6.4693396e-07 -4.420739e-07 2.6719906e-07 -0.006540716 0 18592600 -0.0065407163 -0.0065407163 -2.6883749e-07 -6.3440974e-07 -4.3355681e-07 2.6145409e-07 -0.0065407163 0 18592700 -0.0065407166 -0.0065407166 -2.638575e-07 -6.2217065e-07 -4.252334e-07 2.5583155e-07 -0.0065407166 0 18592800 -0.0065407169 -0.0065407169 -2.5899306e-07 -6.1020925e-07 -4.1709862e-07 2.503287e-07 -0.0065407169 0 18592900 -0.0065407172 -0.0065407172 -2.5424095e-07 -5.9851826e-07 -4.091475e-07 2.4494289e-07 -0.0065407172 0 18593000 -0.0065407174 -0.0065407174 -2.4959812e-07 -5.8709062e-07 -4.0137527e-07 2.3967152e-07 -0.0065407174 0 18593100 -0.0065407177 -0.0065407177 -2.4506157e-07 -5.759195e-07 -3.9377725e-07 2.3451204e-07 -0.0065407177 0 18593200 -0.0065407179 -0.0065407179 -2.406284e-07 -5.6499822e-07 -3.8634894e-07 2.2946195e-07 -0.0065407179 0 18593300 -0.0065407182 -0.0065407182 -2.3629582e-07 -5.5432032e-07 -3.7908591e-07 2.2451877e-07 -0.0065407182 0 18593400 -0.0065407185 -0.0065407185 -2.3206111e-07 -5.4387952e-07 -3.7198391e-07 2.1968011e-07 -0.0065407185 0 18593500 -0.0065407187 -0.0065407187 -2.2792161e-07 -5.3366967e-07 -3.6503877e-07 2.149436e-07 -0.0065407187 0 18593600 -0.006540719 -0.006540719 -2.238748e-07 -5.2368487e-07 -3.5824646e-07 2.1030692e-07 -0.006540719 0 18593700 -0.0065407192 -0.0065407192 -2.1991817e-07 -5.139193e-07 -3.5160304e-07 2.0576783e-07 -0.0065407192 0 18593800 -0.0065407195 -0.0065407195 -2.1604934e-07 -5.0436739e-07 -3.4510472e-07 2.013241e-07 -0.0065407195 0 18593900 -0.0065407197 -0.0065407197 -2.1226596e-07 -4.9502365e-07 -3.3874778e-07 1.9697355e-07 -0.0065407197 0 18594000 -0.0065407199 -0.0065407199 -2.0856579e-07 -4.8588279e-07 -3.3252861e-07 1.9271404e-07 -0.0065407199 0 18594100 -0.0065407202 -0.0065407202 -2.049466e-07 -4.7693964e-07 -3.2644371e-07 1.8854354e-07 -0.0065407202 0 18594150 -0.0065407203 -0.0065407203 -2.0316673e-07 -4.7254064e-07 -3.2345055e-07 1.86491e-07 -0.0065407203 0 Loop time of 43.5538 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654063710684 -0.00654072029009 -0.00654072029244 Force two-norm initial, final = 2.49913e-05 1.53289e-06 Force max component initial, final = 2.40001e-05 2.72056e-07 Final line search alpha, max atom move = 1 2.72056e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.117 | 39.117 | 39.117 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1255 | 1.1255 | 1.1255 | 0.0 | 2.58 Output | 0.023888 | 0.023888 | 0.023888 | 0.0 | 0.05 Modify | 0.031139 | 0.031139 | 0.031139 | 0.0 | 0.07 Other | | 3.256 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18594150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18594150 -0.0065431793 -0.0065431793 -0.0035932919 0.0015726316 -0.00095260611 -0.011399901 -0.0065431793 0 18594200 -0.0065431872 -0.0065431872 -5.6190826e-06 0.0001396876 8.2917194e-06 -0.00016483657 -0.0065431872 0 18594300 -0.0065431918 -0.0065431918 -2.4906234e-06 -4.5508619e-06 -3.9528661e-06 1.0318577e-06 -0.0065431918 0 18594400 -0.0065431961 -0.0065431961 -2.4189433e-06 -4.6560758e-06 -3.7145443e-06 1.1137903e-06 -0.0065431961 0 18594500 -0.0065432003 -0.0065432003 -2.3499691e-06 -4.5469763e-06 -3.6260162e-06 1.123085e-06 -0.0065432003 0 18594600 -0.0065432043 -0.0065432043 -2.2834751e-06 -4.4402421e-06 -3.5403361e-06 1.1301528e-06 -0.0065432043 0 18594700 -0.0065432082 -0.0065432082 -2.2193543e-06 -4.3363129e-06 -3.4569469e-06 1.1351967e-06 -0.0065432082 0 18594800 -0.0065432118 -0.0065432118 -2.1575052e-06 -4.2351128e-06 -3.3757817e-06 1.1383788e-06 -0.0065432118 0 18594900 -0.0065432153 -0.0065432153 -2.0978313e-06 -4.1365665e-06 -3.2967772e-06 1.1398499e-06 -0.0065432153 0 18595000 -0.0065432187 -0.0065432187 -2.0402407e-06 -4.040601e-06 -3.219872e-06 1.1397509e-06 -0.0065432187 0 18595100 -0.0065432219 -0.0065432219 -1.9846462e-06 -3.9471454e-06 -3.1450063e-06 1.1382132e-06 -0.0065432219 0 18595200 -0.006543225 -0.006543225 -1.9309648e-06 -3.8561308e-06 -3.0721225e-06 1.1353589e-06 -0.006543225 0 18595300 -0.0065432279 -0.0065432279 -1.8791175e-06 -3.7674901e-06 -3.0011645e-06 1.1313022e-06 -0.0065432279 0 18595400 -0.0065432308 -0.0065432308 -1.829029e-06 -3.6811582e-06 -2.9320781e-06 1.1261491e-06 -0.0065432308 0 18595500 -0.0065432335 -0.0065432335 -1.7806279e-06 -3.5970719e-06 -2.8648104e-06 1.1199986e-06 -0.0065432335 0 18595600 -0.0065432361 -0.0065432361 -1.7338459e-06 -3.5151698e-06 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-0.0065433063 0 18602800 -0.0065433066 -0.0065433066 -3.7892796e-07 -8.3806714e-07 -6.6708434e-07 3.6836759e-07 -0.0065433066 0 18602900 -0.006543307 -0.006543307 -3.7264426e-07 -8.2422909e-07 -6.5608767e-07 3.6238398e-07 -0.006543307 0 18603000 -0.0065433074 -0.0065433074 -3.6650074e-07 -8.1068963e-07 -6.4532815e-07 3.5651557e-07 -0.0065433074 0 18603100 -0.0065433077 -0.0065433077 -3.6049361e-07 -7.9744121e-07 -6.3479979e-07 3.5076018e-07 -0.0065433077 0 18603200 -0.0065433081 -0.0065433081 -3.5461921e-07 -7.8447653e-07 -6.2449679e-07 3.451157e-07 -0.0065433081 0 18603300 -0.0065433084 -0.0065433084 -3.4887398e-07 -7.7178848e-07 -6.1441347e-07 3.3958e-07 -0.0065433084 0 18603400 -0.0065433087 -0.0065433087 -3.4325448e-07 -7.593701e-07 -6.0454432e-07 3.3415097e-07 -0.0065433087 0 18603500 -0.0065433091 -0.0065433091 -3.3775738e-07 -7.4721469e-07 -5.94884e-07 3.2882655e-07 -0.0065433091 0 18603600 -0.0065433094 -0.0065433094 -3.3237942e-07 -7.3531568e-07 -5.8542729e-07 3.2360469e-07 -0.0065433094 0 18603700 -0.0065433097 -0.0065433097 -3.2711748e-07 -7.2366668e-07 -5.7616913e-07 3.1848336e-07 -0.0065433097 0 18603800 -0.00654331 -0.00654331 -3.2196851e-07 -7.1226152e-07 -5.6710459e-07 3.1346058e-07 -0.00654331 0 18603900 -0.0065433103 -0.0065433103 -3.1692955e-07 -7.0109413e-07 -5.5822886e-07 3.0853435e-07 -0.0065433103 0 18604000 -0.0065433106 -0.0065433106 -3.1199772e-07 -6.9015865e-07 -5.4953729e-07 3.0370276e-07 -0.0065433106 0 18604100 -0.0065433109 -0.0065433109 -3.0717027e-07 -6.7944935e-07 -5.4102532e-07 2.9896387e-07 -0.0065433109 0 18604150 -0.0065433111 -0.0065433111 -3.0479483e-07 -6.7417779e-07 -5.3683531e-07 2.9662861e-07 -0.0065433111 0 Loop time of 43.7263 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654317926046 -0.00654331105806 -0.00654331106101 Force two-norm initial, final = 3.13451e-05 1.71558e-06 Force max component initial, final = 3.01747e-05 3.47143e-07 Final line search alpha, max atom move = 1 3.47143e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.683 | 39.683 | 39.683 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1423 | 1.1423 | 1.1423 | 0.0 | 2.61 Output | 0.023898 | 0.023898 | 0.023898 | 0.0 | 0.05 Modify | 0.031191 | 0.031191 | 0.031191 | 0.0 | 0.07 Other | | 2.846 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18604150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18604150 -0.0065460616 -0.0065460616 -0.00398345 0.0020861583 -0.00091853587 -0.013117972 -0.0065460616 0 18604200 -0.0065460724 -0.0065460724 -6.3825499e-06 0.00016781549 8.2250628e-06 -0.0001951882 -0.0065460724 0 18604300 -0.0065460789 -0.0065460789 -2.9357605e-06 -4.474526e-06 -4.8584778e-06 5.2572243e-07 -0.0065460789 0 18604400 -0.0065460852 -0.0065460852 -2.8526206e-06 -4.6325626e-06 -4.5739408e-06 6.4864152e-07 -0.0065460852 0 18604500 -0.0065460911 -0.0065460911 -2.7726422e-06 -4.5295229e-06 -4.4709169e-06 6.8251329e-07 -0.0065460911 0 18604600 -0.0065460969 -0.0065460969 -2.6955568e-06 -4.4284967e-06 -4.3711075e-06 7.1293365e-07 -0.0065460969 0 18604700 -0.0065461024 -0.0065461024 -2.6212387e-06 -4.3300439e-06 -4.2738482e-06 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-4.2344969e-07 -8.1569134e-07 -8.0462267e-07 3.4996492e-07 -0.0065462566 0 18613800 -0.0065462571 -0.0065462571 -4.173124e-07 -8.0402201e-07 -7.9310966e-07 3.4519447e-07 -0.0065462571 0 18613900 -0.0065462576 -0.0065462576 -4.1130232e-07 -7.9258746e-07 -7.8182832e-07 3.4050884e-07 -0.0065462576 0 18614000 -0.0065462581 -0.0065462581 -4.0541618e-07 -7.8138207e-07 -7.7077309e-07 3.3590662e-07 -0.0065462581 0 18614100 -0.0065462586 -0.0065462586 -3.9965082e-07 -7.7040034e-07 -7.5993854e-07 3.3138642e-07 -0.0065462586 0 18614150 -0.0065462588 -0.0065462588 -3.9681246e-07 -7.6499166e-07 -7.5460237e-07 3.2915664e-07 -0.0065462588 0 Loop time of 44.122 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654606157413 -0.00654625879308 -0.00654625879791 Force two-norm initial, final = 3.61889e-05 2.19751e-06 Force max component initial, final = 3.47122e-05 5.26714e-07 Final line search alpha, max atom move = 1 5.26714e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.091 | 40.091 | 40.091 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72523 | 0.72523 | 0.72523 | 0.0 | 1.64 Output | 0.0034058 | 0.0034058 | 0.0034058 | 0.0 | 0.01 Modify | 0.010792 | 0.010792 | 0.010792 | 0.0 | 0.02 Other | | 3.292 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18614150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18614150 -0.0065493252 -0.0065493252 -0.004394861 0.0022537313 -0.00099206396 -0.01444625 -0.0065493252 0 18614200 -0.0065493386 -0.0065493386 -6.9884234e-06 0.00018661407 1.0103173e-05 -0.00021768251 -0.0065493386 0 18614300 -0.0065493471 -0.0065493471 -3.2440597e-06 -3.8556585e-06 -5.7077084e-06 -1.6881213e-07 -0.0065493471 0 18614400 -0.0065493553 -0.0065493553 -3.1533154e-06 -4.0595097e-06 -5.3933611e-06 -7.0755373e-09 -0.0065493553 0 18614500 -0.0065493632 -0.0065493632 -3.0660531e-06 -3.9724805e-06 -5.2776965e-06 5.2017594e-08 -0.0065493632 0 18614600 -0.0065493707 -0.0065493707 -2.9819684e-06 -3.8869704e-06 -5.1655039e-06 1.0656904e-07 -0.0065493707 0 18614700 -0.006549378 -0.006549378 -2.900922e-06 -3.8036181e-06 -5.0560583e-06 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-8.8334166e-07 -1.3444284e-06 -1.7934606e-06 4.8786411e-07 -0.0065495565 0 18620200 -0.006549558 -0.006549558 -8.679386e-07 -1.3221405e-06 -1.7636686e-06 4.8199338e-07 -0.006549558 0 18620300 -0.0065495595 -0.0065495595 -8.5291516e-07 -1.3003455e-06 -1.7345336e-06 4.7613362e-07 -0.0065495595 0 18620400 -0.0065495609 -0.0065495609 -8.3825981e-07 -1.279031e-06 -1.7060393e-06 4.7029086e-07 -0.0065495609 0 18620500 -0.0065495623 -0.0065495623 -8.2396147e-07 -1.258185e-06 -1.67817e-06 4.6447065e-07 -0.0065495623 0 18620600 -0.0065495637 -0.0065495637 -8.1000939e-07 -1.237796e-06 -1.6509102e-06 4.5867809e-07 -0.0065495637 0 18620700 -0.006549565 -0.006549565 -7.9639328e-07 -1.2178526e-06 -1.624245e-06 4.5291778e-07 -0.006549565 0 18620800 -0.0065495663 -0.0065495663 -7.8310315e-07 -1.1983438e-06 -1.5981597e-06 4.4719398e-07 -0.0065495663 0 18620900 -0.0065495676 -0.0065495676 -7.7012938e-07 -1.1792586e-06 -1.5726401e-06 4.4151056e-07 -0.0065495676 0 18621000 -0.0065495689 -0.0065495689 -7.5746268e-07 -1.1605868e-06 -1.5476722e-06 4.35871e-07 -0.0065495689 0 18621100 -0.0065495702 -0.0065495702 -7.4509407e-07 -1.142318e-06 -1.5232427e-06 4.302785e-07 -0.0065495702 0 18621200 -0.0065495714 -0.0065495714 -7.3301491e-07 -1.1244424e-06 -1.4993383e-06 4.2473592e-07 -0.0065495714 0 18621300 -0.0065495726 -0.0065495726 -7.2121683e-07 -1.1069502e-06 -1.4759461e-06 4.1924582e-07 -0.0065495726 0 18621400 -0.0065495738 -0.0065495738 -7.0969174e-07 -1.0898321e-06 -1.4530537e-06 4.1381053e-07 -0.0065495738 0 18621500 -0.006549575 -0.006549575 -6.9843184e-07 -1.0730788e-06 -1.4306488e-06 4.0843209e-07 -0.006549575 0 18621600 -0.0065495761 -0.0065495761 -6.8742957e-07 -1.0566813e-06 -1.4087197e-06 4.0311233e-07 -0.0065495761 0 18621700 -0.0065495773 -0.0065495773 -6.7667763e-07 -1.0406311e-06 -1.3872546e-06 3.9785286e-07 -0.0065495773 0 18621800 -0.0065495784 -0.0065495784 -6.6616899e-07 -1.0249196e-06 -1.3662424e-06 3.9265507e-07 -0.0065495784 0 18621900 -0.0065495795 -0.0065495795 -6.5589682e-07 -1.0095385e-06 -1.3456721e-06 3.8752017e-07 -0.0065495795 0 18622000 -0.0065495806 -0.0065495806 -6.458545e-07 -9.9447982e-07 -1.3255329e-06 3.8244922e-07 -0.0065495806 0 18622100 -0.0065495816 -0.0065495816 -6.3603567e-07 -9.7973568e-07 -1.3058144e-06 3.7744308e-07 -0.0065495816 0 18622200 -0.0065495827 -0.0065495827 -6.2643416e-07 -9.6529844e-07 -1.2865065e-06 3.7250246e-07 -0.0065495827 0 18622300 -0.0065495837 -0.0065495837 -6.1704398e-07 -9.5116067e-07 -1.2675992e-06 3.6762796e-07 -0.0065495837 0 18622400 -0.0065495847 -0.0065495847 -6.0785935e-07 -9.3731515e-07 -1.2490829e-06 3.6282003e-07 -0.0065495847 0 18622500 -0.0065495857 -0.0065495857 -5.9887467e-07 -9.2375479e-07 -1.2309482e-06 3.5807901e-07 -0.0065495857 0 18622600 -0.0065495867 -0.0065495867 -5.9008453e-07 -9.1047272e-07 -1.213186e-06 3.5340508e-07 -0.0065495867 0 18622700 -0.0065495877 -0.0065495877 -5.8148368e-07 -8.9746225e-07 -1.1957872e-06 3.487984e-07 -0.0065495877 0 18622800 -0.0065495886 -0.0065495886 -5.7306703e-07 -8.8471684e-07 -1.1787432e-06 3.4425898e-07 -0.0065495886 0 18622900 -0.0065495896 -0.0065495896 -5.6482967e-07 -8.7223016e-07 -1.1620456e-06 3.3978674e-07 -0.0065495896 0 18623000 -0.0065495905 -0.0065495905 -5.5676681e-07 -8.5999599e-07 -1.145686e-06 3.3538156e-07 -0.0065495905 0 18623100 -0.0065495914 -0.0065495914 -5.4887385e-07 -8.4800832e-07 -1.1296564e-06 3.3104318e-07 -0.0065495914 0 18623200 -0.0065495923 -0.0065495923 -5.4114629e-07 -8.3626124e-07 -1.113949e-06 3.2677136e-07 -0.0065495923 0 18623300 -0.0065495932 -0.0065495932 -5.3357982e-07 -8.2474908e-07 -1.0985561e-06 3.2256571e-07 -0.0065495932 0 18623400 -0.0065495941 -0.0065495941 -5.261702e-07 -8.1346621e-07 -1.0834702e-06 3.1842585e-07 -0.0065495941 0 18623500 -0.0065495949 -0.0065495949 -5.1891336e-07 -8.0240721e-07 -1.0686842e-06 3.143513e-07 -0.0065495949 0 18623600 -0.0065495958 -0.0065495958 -5.1180536e-07 -7.9156678e-07 -1.0541909e-06 3.1034157e-07 -0.0065495958 0 18623700 -0.0065495966 -0.0065495966 -5.0484235e-07 -7.8093977e-07 -1.0399834e-06 3.063961e-07 -0.0065495966 0 18623800 -0.0065495974 -0.0065495974 -4.9802062e-07 -7.7052116e-07 -1.026055e-06 3.0251431e-07 -0.0065495974 0 18623900 -0.0065495983 -0.0065495983 -4.9133653e-07 -7.6030601e-07 -1.0123992e-06 2.9869559e-07 -0.0065495983 0 18624000 -0.0065495991 -0.0065495991 -4.8478662e-07 -7.5028959e-07 -9.9900952e-07 2.9493926e-07 -0.0065495991 0 18624100 -0.0065495999 -0.0065495999 -4.7836747e-07 -7.4046723e-07 -9.8587982e-07 2.9124465e-07 -0.0065495999 0 18624150 -0.0065496003 -0.0065496003 -4.7520589e-07 -7.3562741e-07 -9.7941055e-07 2.8942028e-07 -0.0065496003 0 Loop time of 43.8034 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654932519002 -0.00654960025366 -0.00654960026151 Force two-norm initial, final = 3.9895e-05 2.80189e-06 Force max component initial, final = 3.82145e-05 6.93153e-07 Final line search alpha, max atom move = 1 6.93153e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.073 | 1.073 | 1.073 | 0.0 | 2.45 Output | 0.0034375 | 0.0034375 | 0.0034375 | 0.0 | 0.01 Modify | 0.051521 | 0.051521 | 0.051521 | 0.0 | 0.12 Other | | 3.105 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18624150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18624150 -0.006552761 -0.006552761 -0.0044656278 0.0026832531 -0.0010061273 -0.015074009 -0.006552761 0 18624200 -0.0065527762 -0.0065527762 -7.0813512e-06 0.00020823964 3.2995019e-06 -0.0002327832 -0.0065527762 0 18624300 -0.0065527863 -0.0065527863 -3.3262096e-06 -2.6456591e-06 -6.4228161e-06 -9.1015359e-07 -0.0065527863 0 18624400 -0.0065527961 -0.0065527961 -3.2343421e-06 -2.9192386e-06 -6.06584e-06 -7.1794752e-07 -0.0065527961 0 18624500 -0.0065528054 -0.0065528054 -3.1460336e-06 -2.8576926e-06 -5.9410734e-06 -6.3933467e-07 -0.0065528054 0 18624600 -0.0065528144 -0.0065528144 -3.0609599e-06 -2.7969702e-06 -5.8199887e-06 -5.6592088e-07 -0.0065528144 0 18624700 -0.0065528231 -0.0065528231 -2.9789785e-06 -2.7378325e-06 -5.7017611e-06 -4.9734196e-07 -0.0065528231 0 18624800 -0.0065528315 -0.0065528315 -2.899954e-06 -2.6802332e-06 -5.5863174e-06 -4.3331127e-07 -0.0065528315 0 18624900 -0.0065528395 -0.0065528395 -2.8237577e-06 -2.6241259e-06 -5.4735885e-06 -3.7355877e-07 -0.0065528395 0 18625000 -0.0065528473 -0.0065528473 -2.7502675e-06 -2.5694655e-06 -5.3635071e-06 -3.1782989e-07 -0.0065528473 0 18625100 -0.0065528548 -0.0065528548 -2.6793672e-06 -2.516209e-06 -5.2560079e-06 -2.6588477e-07 -0.0065528548 0 18625200 -0.006552862 -0.006552862 -2.6109463e-06 -2.4643147e-06 -5.151027e-06 -2.1749731e-07 -0.006552862 0 18625300 -0.006552869 -0.006552869 -2.5448997e-06 -2.4137424e-06 -5.0485024e-06 -1.7245444e-07 -0.006552869 0 18625400 -0.0065528758 -0.0065528758 -2.4811275e-06 -2.3644534e-06 -4.9483736e-06 -1.3055535e-07 -0.0065528758 0 18625500 -0.0065528823 -0.0065528823 -2.4195344e-06 -2.3164104e-06 -4.850582e-06 -9.1610833e-08 -0.0065528823 0 18625600 -0.0065528886 -0.0065528886 -2.3600299e-06 -2.2695771e-06 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-1.8971385e-06 -3.9892848e-06 1.6991155e-07 -0.0065529372 0 18626600 -0.0065529418 -0.0065529418 -1.8627526e-06 -1.8606668e-06 -3.9137198e-06 1.8612898e-07 -0.0065529418 0 18626700 -0.0065529463 -0.0065529463 -1.8213348e-06 -1.8250793e-06 -3.8398921e-06 2.00967e-07 -0.0065529463 0 18626800 -0.0065529507 -0.0065529507 -1.7811994e-06 -1.7903517e-06 -3.7677594e-06 2.1451276e-07 -0.0065529507 0 18626900 -0.0065529549 -0.0065529549 -1.7422976e-06 -1.7564606e-06 -3.6972805e-06 2.268483e-07 -0.0065529549 0 18627000 -0.006552959 -0.006552959 -1.7045825e-06 -1.7233832e-06 -3.6284151e-06 2.3805087e-07 -0.006552959 0 18627100 -0.006552963 -0.006552963 -1.6680095e-06 -1.6910976e-06 -3.5611242e-06 2.4819324e-07 -0.006552963 0 18627200 -0.0065529669 -0.0065529669 -1.632536e-06 -1.6595824e-06 -3.4953695e-06 2.5734385e-07 -0.0065529669 0 18627300 -0.0065529707 -0.0065529707 -1.5981211e-06 -1.6288168e-06 -3.4311136e-06 2.6556715e-07 -0.0065529707 0 18627400 -0.0065529744 -0.0065529744 -1.5647258e-06 -1.5987809e-06 -3.3683203e-06 2.7292382e-07 -0.0065529744 0 18627500 -0.006552978 -0.006552978 -1.5323127e-06 -1.569455e-06 -3.3069539e-06 2.7947092e-07 -0.006552978 0 18627600 -0.0065529816 -0.0065529816 -1.5008461e-06 -1.5408204e-06 -3.24698e-06 2.8526217e-07 -0.0065529816 0 18627700 -0.006552985 -0.006552985 -1.4702917e-06 -1.5128586e-06 -3.1883646e-06 2.9034808e-07 -0.006552985 0 18627800 -0.0065529883 -0.0065529883 -1.4406169e-06 -1.4855518e-06 -3.131075e-06 2.947762e-07 -0.0065529883 0 18627900 -0.0065529916 -0.0065529916 -1.4117901e-06 -1.4588829e-06 -3.0750788e-06 2.9859123e-07 -0.0065529916 0 18628000 -0.0065529948 -0.0065529948 -1.3837815e-06 -1.4328349e-06 -3.0203449e-06 3.018352e-07 -0.0065529948 0 18628100 -0.0065529979 -0.0065529979 -1.3565622e-06 -1.4073916e-06 -2.9668425e-06 3.0454764e-07 -0.0065529979 0 18628200 -0.0065530009 -0.0065530009 -1.3301045e-06 -1.3825372e-06 -2.9145419e-06 3.0676572e-07 -0.0065530009 0 18628300 -0.0065530039 -0.0065530039 -1.304382e-06 -1.3582564e-06 -2.863414e-06 3.0852434e-07 -0.0065530039 0 18628400 -0.0065530068 -0.0065530068 -1.2793694e-06 -1.3345341e-06 -2.8134303e-06 3.0985632e-07 -0.0065530068 0 18628500 -0.0065530097 -0.0065530097 -1.2550422e-06 -1.311356e-06 -2.7645632e-06 3.1079252e-07 -0.0065530097 0 18628600 -0.0065530124 -0.0065530124 -1.2313772e-06 -1.2887078e-06 -2.7167856e-06 3.1136188e-07 -0.0065530124 0 18628700 -0.0065530152 -0.0065530152 -1.2083519e-06 -1.266576e-06 -2.6700712e-06 3.115916e-07 -0.0065530152 0 18628800 -0.0065530178 -0.0065530178 -1.1859448e-06 -1.2449471e-06 -2.6243943e-06 3.1150721e-07 -0.0065530178 0 18628900 -0.0065530204 -0.0065530204 -1.1641352e-06 -1.2238084e-06 -2.5797298e-06 3.1113271e-07 -0.0065530204 0 18629000 -0.006553023 -0.006553023 -1.1429033e-06 -1.2031472e-06 -2.5360532e-06 3.1049057e-07 -0.006553023 0 18629100 -0.0065530255 -0.0065530255 -1.12223e-06 -1.1829513e-06 -2.4933407e-06 3.096019e-07 -0.0065530255 0 18629200 -0.0065530279 -0.0065530279 -1.1020971e-06 -1.1632088e-06 -2.451569e-06 3.0848649e-07 -0.0065530279 0 18629300 -0.0065530303 -0.0065530303 -1.0824868e-06 -1.1439082e-06 -2.4107153e-06 3.0716292e-07 -0.0065530303 0 18629400 -0.0065530327 -0.0065530327 -1.0633824e-06 -1.1250382e-06 -2.3707575e-06 3.0564857e-07 -0.0065530327 0 18629500 -0.006553035 -0.006553035 -1.0447674e-06 -1.1065879e-06 -2.3316741e-06 3.0395973e-07 -0.006553035 0 18629600 -0.0065530372 -0.0065530372 -1.0266263e-06 -1.0885468e-06 -2.2934439e-06 3.0211169e-07 -0.0065530372 0 18629700 -0.0065530395 -0.0065530395 -1.008944e-06 -1.0709044e-06 -2.2560464e-06 3.0011874e-07 -0.0065530395 0 18629800 -0.0065530416 -0.0065530416 -9.91706e-07 -1.0536508e-06 -2.2194615e-06 2.9799427e-07 -0.0065530416 0 18629900 -0.0065530438 -0.0065530438 -9.7489833e-07 -1.0367761e-06 -2.1836697e-06 2.9575078e-07 -0.0065530438 0 18630000 -0.0065530459 -0.0065530459 -9.5850758e-07 -1.0202709e-06 -2.1486519e-06 2.934e-07 -0.0065530459 0 18630100 -0.0065530479 -0.0065530479 -9.4252081e-07 -1.0041258e-06 -2.1143895e-06 2.9095286e-07 -0.0065530479 0 18630200 -0.00655305 -0.00655305 -9.2692556e-07 -9.8833198e-07 -2.0808643e-06 2.8841961e-07 -0.00655305 0 18630300 -0.006553052 -0.006553052 -9.1170983e-07 -9.7288057e-07 -2.0480587e-06 2.858098e-07 -0.006553052 0 18630400 -0.0065530539 -0.0065530539 -8.9686206e-07 -9.5776309e-07 -2.0159554e-06 2.8313231e-07 -0.0065530539 0 18630500 -0.0065530558 -0.0065530558 -8.823711e-07 -9.4297123e-07 -1.9845376e-06 2.8039548e-07 -0.0065530558 0 18630600 -0.0065530577 -0.0065530577 -8.6822621e-07 -9.2849692e-07 -1.9537888e-06 2.7760705e-07 -0.0065530577 0 18630700 -0.0065530596 -0.0065530596 -8.5441702e-07 -9.1433232e-07 -1.923693e-06 2.7477426e-07 -0.0065530596 0 18630800 -0.0065530614 -0.0065530614 -8.4093353e-07 -9.0046977e-07 -1.8942346e-06 2.7190382e-07 -0.0065530614 0 18630900 -0.0065530632 -0.0065530632 -8.277661e-07 -8.8690183e-07 -1.8653985e-06 2.6900199e-07 -0.0065530632 0 18631000 -0.006553065 -0.006553065 -8.1490544e-07 -8.7362126e-07 -1.8371697e-06 2.6607459e-07 -0.006553065 0 18631100 -0.0065530667 -0.0065530667 -8.0234256e-07 -8.6062102e-07 -1.8095337e-06 2.6312701e-07 -0.0065530667 0 18631200 -0.0065530685 -0.0065530685 -7.9006879e-07 -8.4789422e-07 -1.7824764e-06 2.6016426e-07 -0.0065530685 0 18631300 -0.0065530702 -0.0065530702 -7.7807577e-07 -8.3543419e-07 -1.7559841e-06 2.5719099e-07 -0.0065530702 0 18631400 -0.0065530718 -0.0065530718 -7.6635542e-07 -8.2323444e-07 -1.7300433e-06 2.5421151e-07 -0.0065530718 0 18631500 -0.0065530735 -0.0065530735 -7.5489992e-07 -8.1128862e-07 -1.7046409e-06 2.5122979e-07 -0.0065530735 0 18631600 -0.0065530751 -0.0065530751 -7.4370173e-07 -7.9959054e-07 -1.6797642e-06 2.4824953e-07 -0.0065530751 0 18631700 -0.0065530767 -0.0065530767 -7.3275358e-07 -7.8813422e-07 -1.6554006e-06 2.4527408e-07 -0.0065530767 0 18631800 -0.0065530782 -0.0065530782 -7.2204843e-07 -7.7691382e-07 -1.6315381e-06 2.4230661e-07 -0.0065530782 0 18631900 -0.0065530798 -0.0065530798 -7.1157945e-07 -7.6592362e-07 -1.6081647e-06 2.3934997e-07 -0.0065530798 0 18632000 -0.0065530813 -0.0065530813 -7.0134006e-07 -7.5515808e-07 -1.5852689e-06 2.3640682e-07 -0.0065530813 0 18632100 -0.0065530828 -0.0065530828 -6.9132392e-07 -7.4461181e-07 -1.5628395e-06 2.3347959e-07 -0.0065530828 0 18632200 -0.0065530843 -0.0065530843 -6.8152484e-07 -7.3427952e-07 -1.5408655e-06 2.3057047e-07 -0.0065530843 0 18632300 -0.0065530858 -0.0065530858 -6.7193691e-07 -7.2415613e-07 -1.5193361e-06 2.2768149e-07 -0.0065530858 0 18632400 -0.0065530872 -0.0065530872 -6.6255433e-07 -7.142366e-07 -1.4982409e-06 2.2481451e-07 -0.0065530872 0 18632500 -0.0065530886 -0.0065530886 -6.5337153e-07 -7.045161e-07 -1.4775697e-06 2.2197122e-07 -0.0065530886 0 18632600 -0.00655309 -0.00655309 -6.4438312e-07 -6.9498987e-07 -1.4573126e-06 2.1915308e-07 -0.00655309 0 18632700 -0.0065530914 -0.0065530914 -6.3558388e-07 -6.8565332e-07 -1.4374598e-06 2.1636151e-07 -0.0065530914 0 18632800 -0.0065530928 -0.0065530928 -6.2696874e-07 -6.7650194e-07 -1.418002e-06 2.1359772e-07 -0.0065530928 0 18632900 -0.0065530941 -0.0065530941 -6.1853281e-07 -6.6753135e-07 -1.3989299e-06 2.1086282e-07 -0.0065530941 0 18633000 -0.0065530955 -0.0065530955 -6.1027135e-07 -6.5873731e-07 -1.3802345e-06 2.0815777e-07 -0.0065530955 0 18633100 -0.0065530968 -0.0065530968 -6.0217975e-07 -6.5011563e-07 -1.3619071e-06 2.0548344e-07 -0.0065530968 0 18633200 -0.0065530981 -0.0065530981 -5.9425356e-07 -6.4166227e-07 -1.343939e-06 2.0284061e-07 -0.0065530981 0 18633300 -0.0065530993 -0.0065530993 -5.8648849e-07 -6.3337329e-07 -1.3263221e-06 2.0022993e-07 -0.0065530993 0 18633400 -0.0065531006 -0.0065531006 -5.7888031e-07 -6.2524485e-07 -1.3090481e-06 1.9765198e-07 -0.0065531006 0 18633500 -0.0065531019 -0.0065531019 -5.7142501e-07 -6.1727319e-07 -1.2921091e-06 1.9510725e-07 -0.0065531019 0 18633600 -0.0065531031 -0.0065531031 -5.6411863e-07 -6.0945467e-07 -1.2754974e-06 1.9259614e-07 -0.0065531031 0 18633700 -0.0065531043 -0.0065531043 -5.5695739e-07 -6.0178572e-07 -1.2592054e-06 1.9011898e-07 -0.0065531043 0 18633800 -0.0065531055 -0.0065531055 -5.4993757e-07 -5.9426289e-07 -1.2432259e-06 1.8767605e-07 -0.0065531055 0 18633900 -0.0065531067 -0.0065531067 -5.4305559e-07 -5.8688279e-07 -1.2275515e-06 1.8526754e-07 -0.0065531067 0 18634000 -0.0065531079 -0.0065531079 -5.3630797e-07 -5.7964213e-07 -1.2121754e-06 1.8289361e-07 -0.0065531079 0 18634100 -0.0065531091 -0.0065531091 -5.2969135e-07 -5.725377e-07 -1.1970907e-06 1.8055433e-07 -0.0065531091 0 18634150 -0.0065531096 -0.0065531096 -5.2643113e-07 -5.6903558e-07 -1.1896555e-06 1.7939771e-07 -0.0065531096 0 Loop time of 43.7586 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655276104925 -0.00655310962639 -0.0065531096379 Force two-norm initial, final = 4.18454e-05 3.39176e-06 Force max component initial, final = 3.98605e-05 8.34208e-07 Final line search alpha, max atom move = 1 8.34208e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.984 | 39.984 | 39.984 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83924 | 0.83924 | 0.83924 | 0.0 | 1.92 Output | 0.0034239 | 0.0034239 | 0.0034239 | 0.0 | 0.01 Modify | 0.088273 | 0.088273 | 0.088273 | 0.0 | 0.20 Other | | 2.844 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18634150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18634150 -0.0065564186 -0.0065564186 -0.0046198384 0.0021252948 -0.00095236525 -0.015032445 -0.0065564186 0 18634200 -0.0065564339 -0.0065564339 -6.9741632e-06 0.00019416636 1.6380566e-05 -0.00023146941 -0.0065564339 0 18634300 -0.0065564449 -0.0065564449 -3.183728e-06 -1.1837279e-06 -6.8489897e-06 -1.5184663e-06 -0.0065564449 0 18634400 -0.0065564555 -0.0065564555 -3.096805e-06 -1.4503336e-06 -6.5260013e-06 -1.3140802e-06 -0.0065564555 0 18634500 -0.0065564657 -0.0065564657 -3.0132901e-06 -1.4182817e-06 -6.3962682e-06 -1.2253204e-06 -0.0065564657 0 18634600 -0.0065564756 -0.0065564756 -2.9328606e-06 -1.3865241e-06 -6.2701466e-06 -1.1419111e-06 -0.0065564756 0 18634700 -0.0065564851 -0.0065564851 -2.8553796e-06 -1.3557306e-06 -6.1469209e-06 -1.0634874e-06 -0.0065564851 0 18634800 -0.0065564943 -0.0065564943 -2.7807171e-06 -1.3258664e-06 -6.0265194e-06 -9.8976553e-07 -0.0065564943 0 18634900 -0.0065565032 -0.0065565032 -2.7087496e-06 -1.2968967e-06 -5.9088744e-06 -9.2047786e-07 -0.0065565032 0 18635000 -0.0065565118 -0.0065565118 -2.6393599e-06 -1.2687881e-06 -5.7939199e-06 -8.5537166e-07 -0.0065565118 0 18635100 -0.0065565201 -0.0065565201 -2.5724362e-06 -1.2415087e-06 -5.6815916e-06 -7.9420841e-07 -0.0065565201 0 18635200 -0.0065565282 -0.0065565282 -2.5078726e-06 -1.2150282e-06 -5.5718267e-06 -7.3676299e-07 -0.0065565282 0 18635300 -0.0065565359 -0.0065565359 -2.4455682e-06 -1.1893175e-06 -5.4645641e-06 -6.8282285e-07 -0.0065565359 0 18635400 -0.0065565435 -0.0065565435 -2.3854269e-06 -1.1643489e-06 -5.3597443e-06 -6.3218737e-07 -0.0065565435 0 18635500 -0.0065565508 -0.0065565508 -2.3273574e-06 -1.1400958e-06 -5.2573091e-06 -5.846672e-07 -0.0065565508 0 18635600 -0.0065565579 -0.0065565579 -2.2712727e-06 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18641000 -0.0065567655 -0.0065567655 -8.182357e-07 -4.4312144e-07 -2.0623944e-06 5.080869e-08 -0.0065567655 0 18641100 -0.0065567677 -0.0065567677 -8.0637206e-07 -4.3699797e-07 -2.0326213e-06 5.0503139e-08 -0.0065567677 0 18641200 -0.0065567699 -0.0065567699 -7.9477721e-07 -4.3100217e-07 -2.0034594e-06 5.0129969e-08 -0.0065567699 0 18641300 -0.006556772 -0.006556772 -7.8344335e-07 -4.2513079e-07 -1.9748944e-06 4.9695134e-08 -0.006556772 0 18641400 -0.0065567741 -0.0065567741 -7.7236291e-07 -4.1938064e-07 -1.9469122e-06 4.9204166e-08 -0.0065567741 0 18641500 -0.0065567762 -0.0065567762 -7.6152862e-07 -4.1374867e-07 -1.9194994e-06 4.8662254e-08 -0.0065567762 0 18641600 -0.0065567782 -0.0065567782 -7.5093343e-07 -4.0823187e-07 -1.8926427e-06 4.8074278e-08 -0.0065567782 0 18641700 -0.0065567802 -0.0065567802 -7.4057057e-07 -4.0282736e-07 -1.8663291e-06 4.7444771e-08 -0.0065567802 0 18641800 -0.0065567822 -0.0065567822 -7.3043345e-07 -3.975323e-07 -1.840546e-06 4.677799e-08 -0.0065567822 0 18641900 -0.0065567842 -0.0065567842 -7.2051573e-07 -3.9234396e-07 -1.8152812e-06 4.6077914e-08 -0.0065567842 0 18642000 -0.0065567862 -0.0065567862 -7.1081131e-07 -3.872597e-07 -1.7905225e-06 4.5348222e-08 -0.0065567862 0 18642100 -0.0065567881 -0.0065567881 -7.0131423e-07 -3.8227693e-07 -1.7662582e-06 4.4592425e-08 -0.0065567881 0 18642200 -0.00655679 -0.00655679 -6.920188e-07 -3.7739316e-07 -1.742477e-06 4.3813724e-08 -0.00655679 0 18642300 -0.0065567919 -0.0065567919 -6.8291945e-07 -3.7260592e-07 -1.7191676e-06 4.3015129e-08 -0.0065567919 0 18642400 -0.0065567937 -0.0065567937 -6.7401084e-07 -3.6791287e-07 -1.6963191e-06 4.2199456e-08 -0.0065567937 0 18642500 -0.0065567955 -0.0065567955 -6.6528778e-07 -3.6331169e-07 -1.673921e-06 4.1369324e-08 -0.0065567955 0 18642600 -0.0065567973 -0.0065567973 -6.5674528e-07 -3.5880016e-07 -1.6519628e-06 4.0527138e-08 -0.0065567973 0 18642700 -0.0065567991 -0.0065567991 -6.4837847e-07 -3.5437611e-07 -1.6304345e-06 3.9675179e-08 -0.0065567991 0 18642800 -0.0065568009 -0.0065568009 -6.4018265e-07 -3.500374e-07 -1.6093261e-06 3.8815536e-08 -0.0065568009 0 18642900 -0.0065568026 -0.0065568026 -6.321533e-07 -3.4578201e-07 -1.588628e-06 3.7950149e-08 -0.0065568026 0 18643000 -0.0065568044 -0.0065568044 -6.24286e-07 -3.4160792e-07 -1.5683309e-06 3.7080825e-08 -0.0065568044 0 18643100 -0.0065568061 -0.0065568061 -6.165765e-07 -3.3751319e-07 -1.5484255e-06 3.6209224e-08 -0.0065568061 0 18643200 -0.0065568078 -0.0065568078 -6.0902067e-07 -3.3349592e-07 -1.528903e-06 3.5336896e-08 -0.0065568078 0 18643300 -0.0065568094 -0.0065568094 -6.0161452e-07 -3.2955429e-07 -1.5097545e-06 3.4465255e-08 -0.0065568094 0 18643400 -0.0065568111 -0.0065568111 -5.9435417e-07 -3.2568651e-07 -1.4909716e-06 3.3595621e-08 -0.0065568111 0 18643500 -0.0065568127 -0.0065568127 -5.8723586e-07 -3.2189082e-07 -1.472546e-06 3.2729192e-08 -0.0065568127 0 18643600 -0.0065568143 -0.0065568143 -5.8025597e-07 -3.1816555e-07 -1.4544695e-06 3.1867091e-08 -0.0065568143 0 18643700 -0.0065568159 -0.0065568159 -5.7341097e-07 -3.1450904e-07 -1.4367342e-06 3.1010315e-08 -0.0065568159 0 18643800 -0.0065568175 -0.0065568175 -5.6669742e-07 -3.1091969e-07 -1.4193324e-06 3.0159829e-08 -0.0065568175 0 18643900 -0.0065568191 -0.0065568191 -5.6011204e-07 -3.0739594e-07 -1.4022566e-06 2.9316445e-08 -0.0065568191 0 18644000 -0.0065568206 -0.0065568206 -5.5365159e-07 -3.0393627e-07 -1.3854995e-06 2.8480956e-08 -0.0065568206 0 18644100 -0.0065568221 -0.0065568221 -5.4731297e-07 -3.005392e-07 -1.3690538e-06 2.7654066e-08 -0.0065568221 0 18644150 -0.0065568229 -0.0065568229 -5.4418839e-07 -2.9886369e-07 -1.3609455e-06 2.7244041e-08 -0.0065568229 0 Loop time of 43.5649 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065564186056 -0.00655682288657 -0.00655682290173 Force two-norm initial, final = 4.15975e-05 3.89296e-06 Force max component initial, final = 3.97357e-05 9.41005e-07 Final line search alpha, max atom move = 1 9.41005e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.214 | 39.214 | 39.214 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91686 | 0.91686 | 0.91686 | 0.0 | 2.10 Output | 0.0034158 | 0.0034158 | 0.0034158 | 0.0 | 0.01 Modify | 0.088309 | 0.088309 | 0.088309 | 0.0 | 0.20 Other | | 3.342 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18644150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18644150 -0.0065599227 -0.0065599227 -0.004267527 0.0018234283 -0.00078750004 -0.013838509 -0.0065599227 0 18644200 -0.0065599362 -0.0065599362 -6.1742037e-06 0.00017662835 1.9850731e-05 -0.00021500169 -0.0065599362 0 18644300 -0.0065599466 -0.0065599466 -2.7409098e-06 3.4806828e-07 -6.8087817e-06 -1.762016e-06 -0.0065599466 0 18644400 -0.0065599568 -0.0065599568 -2.6676541e-06 8.3325529e-08 -6.5161698e-06 -1.5701181e-06 -0.0065599568 0 18644500 -0.0065599665 -0.0065599665 -2.5973036e-06 8.5563934e-08 -6.3896269e-06 -1.4878479e-06 -0.0065599665 0 18644600 -0.006559976 -0.006559976 -2.5295682e-06 8.8077371e-08 -6.2665092e-06 -1.4102727e-06 -0.006559976 0 18644700 -0.0065599851 -0.0065599851 -2.4643308e-06 9.0264389e-08 -6.1461869e-06 -1.33707e-06 -0.0065599851 0 18644800 -0.006559994 -0.006559994 -2.4014807e-06 9.2146306e-08 -6.0285921e-06 -1.2679962e-06 -0.006559994 0 18644900 -0.0065600026 -0.0065600026 -2.3409124e-06 9.3744694e-08 -5.9136604e-06 -1.2028214e-06 -0.0065600026 0 18645000 -0.0065600109 -0.0065600109 -2.2825259e-06 9.5079793e-08 -5.801329e-06 -1.1413286e-06 -0.0065600109 0 18645100 -0.006560019 -0.006560019 -2.2262261e-06 9.6170624e-08 -5.6915364e-06 -1.0833126e-06 -0.006560019 0 18645200 -0.0065600268 -0.0065600268 -2.1719225e-06 9.703502e-08 -5.584223e-06 -1.0285795e-06 -0.0065600268 0 18645300 -0.0065600344 -0.0065600344 -2.119529e-06 9.7689698e-08 -5.4793303e-06 -9.7694641e-07 -0.0065600344 0 18645400 -0.0065600417 -0.0065600417 -2.0689638e-06 9.8150344e-08 -5.3768014e-06 -9.2824043e-07 -0.0065600417 0 18645500 -0.0065600489 -0.0065600489 -2.0201491e-06 9.8431684e-08 -5.2765808e-06 -8.8229821e-07 -0.0065600489 0 18645600 -0.0065600559 -0.0065600559 -1.9730107e-06 9.8547489e-08 -5.1786142e-06 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0 18652800 -0.0065603112 -0.0065603112 -5.9928944e-07 2.3967359e-08 -1.6828287e-06 -1.3900697e-07 -0.0065603112 0 18652900 -0.0065603132 -0.0065603132 -5.9240181e-07 2.3291348e-08 -1.6621778e-06 -1.3831893e-07 -0.0065603132 0 18653000 -0.0065603152 -0.0065603152 -5.856487e-07 2.2630154e-08 -1.6419207e-06 -1.3765554e-07 -0.0065603152 0 18653100 -0.0065603171 -0.0065603171 -5.7902661e-07 2.1983526e-08 -1.6220484e-06 -1.3701495e-07 -0.0065603171 0 18653200 -0.006560319 -0.006560319 -5.7253212e-07 2.1351231e-08 -1.6025522e-06 -1.3639541e-07 -0.006560319 0 18653300 -0.006560321 -0.006560321 -5.6616196e-07 2.0732999e-08 -1.5834236e-06 -1.3579528e-07 -0.006560321 0 18653400 -0.0065603229 -0.0065603229 -5.5991289e-07 2.0128623e-08 -1.5646543e-06 -1.3521302e-07 -0.0065603229 0 18653500 -0.0065603247 -0.0065603247 -5.5378184e-07 1.9537858e-08 -1.5462362e-06 -1.3464723e-07 -0.0065603247 0 18653600 -0.0065603266 -0.0065603266 -5.4776581e-07 1.8960443e-08 -1.5281613e-06 -1.3409654e-07 -0.0065603266 0 18653700 -0.0065603284 -0.0065603284 -5.4186189e-07 1.8396138e-08 -1.5104221e-06 -1.3355973e-07 -0.0065603284 0 18653800 -0.0065603303 -0.0065603303 -5.3606724e-07 1.7844729e-08 -1.4930109e-06 -1.3303559e-07 -0.0065603303 0 18653900 -0.0065603321 -0.0065603321 -5.3037916e-07 1.7305956e-08 -1.4759204e-06 -1.3252307e-07 -0.0065603321 0 18654000 -0.0065603339 -0.0065603339 -5.2479498e-07 1.6779579e-08 -1.4591434e-06 -1.3202114e-07 -0.0065603339 0 18654100 -0.0065603356 -0.0065603356 -5.1931214e-07 1.6265368e-08 -1.4426729e-06 -1.3152885e-07 -0.0065603356 0 18654150 -0.0065603365 -0.0065603365 -5.1660794e-07 1.6012749e-08 -1.4345505e-06 -1.3128604e-07 -0.0065603365 0 Loop time of 43.6126 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655992265134 -0.00656033651341 -0.00656033653102 Force two-norm initial, final = 3.83712e-05 4.19662e-06 Force max component initial, final = 3.65658e-05 9.90116e-07 Final line search alpha, max atom move = 1 9.90116e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.133 | 1.133 | 1.133 | 0.0 | 2.60 Output | 0.044179 | 0.044179 | 0.044179 | 0.0 | 0.10 Modify | 0.063813 | 0.063813 | 0.063813 | 0.0 | 0.15 Other | | 3.073 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18654150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18654150 -0.0065629254 -0.0065629254 -0.0035183548 0.0012984471 -0.00049067508 -0.011362836 -0.0065629254 0 18654200 -0.0065629351 -0.0065629351 -4.8351954e-06 0.00013835178 2.4566933e-05 -0.0001774243 -0.0065629351 0 18654300 -0.0065629435 -0.0065629435 -2.0553314e-06 1.4069103e-06 -6.0571564e-06 -1.5157479e-06 -0.0065629435 0 18654400 -0.0065629516 -0.0065629516 -2.0029312e-06 1.187746e-06 -5.8310718e-06 -1.3654677e-06 -0.0065629516 0 18654500 -0.0065629594 -0.0065629594 -1.9526174e-06 1.1679328e-06 -5.7193857e-06 -1.3063992e-06 -0.0065629594 0 18654600 -0.006562967 -0.006562967 -1.9041679e-06 1.1487804e-06 -5.6106561e-06 -1.2506281e-06 -0.006562967 0 18654700 -0.0065629744 -0.0065629744 -1.857499e-06 1.129841e-06 -5.5044194e-06 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-4.6510331e-06 -8.3607073e-07 -0.0065630324 0 18655700 -0.006563038 -0.006563038 -1.4730838e-06 9.534123e-07 -4.5666595e-06 -8.0600416e-07 -0.006563038 0 18655800 -0.0065630435 -0.0065630435 -1.4415388e-06 9.3714658e-07 -4.4841953e-06 -7.7756763e-07 -0.0065630435 0 18655900 -0.0065630489 -0.0065630489 -1.4110424e-06 9.2113837e-07 -4.4035951e-06 -7.5067036e-07 -0.0065630489 0 18656000 -0.0065630541 -0.0065630541 -1.381551e-06 9.0538799e-07 -4.3248144e-06 -7.2522655e-07 -0.0065630541 0 18656100 -0.0065630593 -0.0065630593 -1.3530232e-06 8.8989529e-07 -4.2478097e-06 -7.0115523e-07 -0.0065630593 0 18656200 -0.0065630643 -0.0065630643 -1.3254196e-06 8.7465988e-07 -4.1725387e-06 -6.783799e-07 -0.0065630643 0 18656300 -0.0065630692 -0.0065630692 -1.2987025e-06 8.5968098e-07 -4.09896e-06 -6.5682834e-07 -0.0065630692 0 18656400 -0.006563074 -0.006563074 -1.272836e-06 8.4495757e-07 -4.0270334e-06 -6.3643229e-07 -0.006563074 0 18656500 -0.0065630786 -0.0065630786 -1.2477861e-06 8.3048836e-07 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-0.0065632804 -0.0065632804 -4.6468632e-07 2.7570349e-07 -1.4238666e-06 -2.4589589e-07 -0.0065632804 0 18663800 -0.0065632822 -0.0065632822 -4.6027881e-07 2.7229317e-07 -1.4084477e-06 -2.4468188e-07 -0.0065632822 0 18663900 -0.006563284 -0.006563284 -4.5594791e-07 2.6894799e-07 -1.3933082e-06 -2.434835e-07 -0.006563284 0 18664000 -0.0065632858 -0.0065632858 -4.5169175e-07 2.6566652e-07 -1.3784418e-06 -2.4229993e-07 -0.0065632858 0 18664100 -0.0065632876 -0.0065632876 -4.4750854e-07 2.6244736e-07 -1.3638425e-06 -2.4113046e-07 -0.0065632876 0 18664150 -0.0065632885 -0.0065632885 -4.4544372e-07 2.6086073e-07 -1.3566411e-06 -2.4055077e-07 -0.0065632885 0 Loop time of 43.6435 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656292538056 -0.00656328848201 -0.0065632884998 Force two-norm initial, final = 3.16236e-05 4.21761e-06 Force max component initial, final = 3.00138e-05 9.62079e-07 Final line search alpha, max atom move = 1 9.62079e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0072 | 1.0072 | 1.0072 | 0.0 | 2.31 Output | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.05 Modify | 0.084062 | 0.084062 | 0.084062 | 0.0 | 0.19 Other | | 3.158 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18664150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18664150 -0.0065650278 -0.0065650278 -0.0023422852 0.00054904918 -5.1733473e-05 -0.0075241712 -0.0065650278 0 18664200 -0.0065650327 -0.0065650327 -3.0819113e-06 7.7407368e-05 3.0599426e-05 -0.00011725253 -0.0065650327 0 18664300 -0.0065650379 -0.0065650379 -1.2599489e-06 1.5287094e-06 -4.4348397e-06 -8.7371642e-07 -0.0065650379 0 18664400 -0.0065650429 -0.0065650429 -1.2315986e-06 1.4105733e-06 -4.3171767e-06 -7.8819237e-07 -0.0065650429 0 18664500 -0.0065650477 -0.0065650477 -1.2043326e-06 1.3848441e-06 -4.2360415e-06 -7.618005e-07 -0.0065650477 0 18664600 -0.0065650525 -0.0065650525 -1.1780355e-06 1.3597888e-06 -4.1569783e-06 -7.3691694e-07 -0.0065650525 0 18664700 -0.0065650571 -0.0065650571 -1.1526643e-06 1.3352099e-06 -4.07978e-06 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-3.4615646e-06 -5.5266147e-07 -0.0065650944 0 18665700 -0.0065650981 -0.0065650981 -9.4186102e-07 1.1143725e-06 -3.4006279e-06 -5.3932768e-07 -0.0065650981 0 18665800 -0.0065651018 -0.0065651018 -9.2438947e-07 1.0946492e-06 -3.3411024e-06 -5.2671519e-07 -0.0065651018 0 18665900 -0.0065651054 -0.0065651054 -9.0746869e-07 1.0753292e-06 -3.2829531e-06 -5.147822e-07 -0.0065651054 0 18666000 -0.0065651089 -0.0065651089 -8.9107636e-07 1.0564057e-06 -3.2261455e-06 -5.0348925e-07 -0.0065651089 0 18666100 -0.0065651123 -0.0065651123 -8.7519118e-07 1.0378719e-06 -3.1706463e-06 -4.9279919e-07 -0.0065651123 0 18666200 -0.0065651157 -0.0065651157 -8.5979286e-07 1.0197213e-06 -3.1164229e-06 -4.82677e-07 -0.0065651157 0 18666300 -0.0065651191 -0.0065651191 -8.4486206e-07 1.0019469e-06 -3.0634434e-06 -4.7308967e-07 -0.0065651191 0 18666400 -0.0065651224 -0.0065651224 -8.3038033e-07 9.845422e-07 -3.0116771e-06 -4.640061e-07 -0.0065651224 0 18666500 -0.0065651256 -0.0065651256 -8.1633008e-07 9.6750037e-07 -2.9610937e-06 -4.5539695e-07 -0.0065651256 0 18666600 -0.0065651287 -0.0065651287 -8.0269454e-07 9.5081473e-07 -2.9116637e-06 -4.4723464e-07 -0.0065651287 0 18666700 -0.0065651319 -0.0065651319 -7.8945766e-07 9.3447868e-07 -2.8633586e-06 -4.3949308e-07 -0.0065651319 0 18666800 -0.0065651349 -0.0065651349 -7.766042e-07 9.1848557e-07 -2.8161504e-06 -4.3214779e-07 -0.0065651349 0 18666900 -0.006565138 -0.006565138 -7.6411952e-07 9.0282886e-07 -2.7700118e-06 -4.251756e-07 -0.006565138 0 18667000 -0.0065651409 -0.0065651409 -7.5198969e-07 8.8750203e-07 -2.7249164e-06 -4.1855475e-07 -0.0065651409 0 18667100 -0.0065651439 -0.0065651439 -7.4020141e-07 8.7249865e-07 -2.6808382e-06 -4.1226472e-07 -0.0065651439 0 18667200 -0.0065651468 -0.0065651468 -7.2874194e-07 8.578123e-07 -2.637752e-06 -4.0628613e-07 -0.0065651468 0 18667300 -0.0065651496 -0.0065651496 -7.1759914e-07 8.434367e-07 -2.5956333e-06 -4.0060081e-07 -0.0065651496 0 18667400 -0.0065651524 -0.0065651524 -7.0676134e-07 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0 18673700 -0.006565281 -0.006565281 -3.5471591e-07 3.4471711e-07 -1.1453949e-06 -2.6346999e-07 -0.006565281 0 18673800 -0.0065652826 -0.0065652826 -3.5189327e-07 3.4095005e-07 -1.1342336e-06 -2.6239626e-07 -0.0065652826 0 18673900 -0.0065652842 -0.0065652842 -3.4911503e-07 3.3725295e-07 -1.1232687e-06 -2.6132933e-07 -0.0065652842 0 18674000 -0.0065652857 -0.0065652857 -3.4638014e-07 3.336242e-07 -1.1124957e-06 -2.6026895e-07 -0.0065652857 0 18674100 -0.0065652872 -0.0065652872 -3.4368763e-07 3.3006228e-07 -1.1019103e-06 -2.5921489e-07 -0.0065652872 0 18674150 -0.006565288 -0.006565288 -3.4235694e-07 3.2830591e-07 -1.0966866e-06 -2.5869014e-07 -0.006565288 0 Loop time of 43.5566 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656502778107 -0.00656528797166 -0.00656528798688 Force two-norm initial, final = 2.11969e-05 3.90132e-06 Force max component initial, final = 1.98688e-05 8.4104e-07 Final line search alpha, max atom move = 1 8.4104e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.835 | 38.835 | 38.835 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3028 | 1.3028 | 1.3028 | 0.0 | 2.99 Output | 0.02381 | 0.02381 | 0.02381 | 0.0 | 0.05 Modify | 0.06389 | 0.06389 | 0.06389 | 0.0 | 0.15 Other | | 3.331 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18674150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18674150 -0.0065661093 -0.0065661093 -0.0011458546 -0.00048104595 0.00018026186 -0.0031367797 -0.0065661093 0 18674200 -0.0065661109 -0.0065661109 -1.427249e-06 6.2911296e-06 3.4068682e-05 -4.4641559e-05 -0.0065661109 0 18674300 -0.0065661131 -0.0065661131 -5.6537159e-07 7.2661571e-07 -2.1191287e-06 -3.0360182e-07 -0.0065661131 0 18674400 -0.0065661153 -0.0065661153 -5.5697733e-07 7.4223992e-07 -2.1320272e-06 -2.811447e-07 -0.0065661153 0 18674500 -0.0065661175 -0.0065661175 -5.4880425e-07 7.2942227e-07 -2.0972755e-06 -2.7855956e-07 -0.0065661175 0 18674600 -0.0065661196 -0.0065661196 -5.4086097e-07 7.1679691e-07 -2.0632399e-06 -2.7613989e-07 -0.0065661196 0 18674700 -0.0065661217 -0.0065661217 -5.3313884e-07 7.044577e-07 -2.0300056e-06 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-0.0065662558 -0.0065662558 -2.3743363e-07 2.2593856e-07 -7.3376287e-07 -2.0447657e-07 -0.0065662558 0 18683800 -0.006566257 -0.006566257 -2.3604298e-07 2.2404014e-07 -7.2833135e-07 -2.0383773e-07 -0.006566257 0 18683900 -0.0065662581 -0.0065662581 -2.3466946e-07 2.2217329e-07 -7.2298301e-07 -2.0319866e-07 -0.0065662581 0 18684000 -0.0065662592 -0.0065662592 -2.333127e-07 2.2033733e-07 -7.1771604e-07 -2.0255939e-07 -0.0065662592 0 18684100 -0.0065662603 -0.0065662603 -2.3197239e-07 2.1853156e-07 -7.125287e-07 -2.0192004e-07 -0.0065662603 0 18684150 -0.0065662609 -0.0065662609 -2.3130831e-07 2.1763978e-07 -7.0996437e-07 -2.0160035e-07 -0.0065662609 0 Loop time of 43.797 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656610934495 -0.00656626084413 -0.00656626085514 Force two-norm initial, final = 9.64486e-06 3.31863e-06 Force max component initial, final = 8.28159e-06 6.53012e-07 Final line search alpha, max atom move = 1 6.53012e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.45 | 39.45 | 39.45 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99647 | 0.99647 | 0.99647 | 0.0 | 2.28 Output | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Modify | 0.031326 | 0.031326 | 0.031326 | 0.0 | 0.07 Other | | 3.296 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18684150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18684150 -0.0065655558 -0.0065655558 0.00090495831 -0.0013604292 0.0010808554 0.0029944487 -0.0065655558 0 18684200 -0.0065655569 -0.0065655569 6.9360519e-07 -8.8707429e-05 4.3177447e-05 4.7610798e-05 -0.0065655569 0 18684300 -0.006565558 -0.006565558 -6.1586079e-08 -4.3167459e-07 6.815876e-07 -4.3467125e-07 -0.006565558 0 18684400 -0.006565559 -0.006565559 -6.3513143e-08 -2.2752921e-07 4.8949264e-07 -4.5250286e-07 -0.006565559 0 18684500 -0.0065655601 -0.0065655601 -6.5241082e-08 -2.1837239e-07 4.6478071e-07 -4.4213157e-07 -0.0065655601 0 18684600 -0.0065655611 -0.0065655611 -6.6943198e-08 -2.1000351e-07 4.4130095e-07 -4.3212704e-07 -0.0065655611 0 18684700 -0.0065655621 -0.0065655621 -6.8618309e-08 -2.019061e-07 4.1855171e-07 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18693700 -0.0065656312 -0.0065656312 -1.145001e-07 3.333457e-08 -2.358448e-07 -1.4099008e-07 -0.0065656312 0 18693800 -0.0065656318 -0.0065656318 -1.1437333e-07 3.3771055e-08 -2.3678168e-07 -1.4010935e-07 -0.0065656318 0 18693900 -0.0065656324 -0.0065656324 -1.1424184e-07 3.4192674e-08 -2.37675e-07 -1.392432e-07 -0.0065656324 0 18694000 -0.006565633 -0.006565633 -1.1410582e-07 3.4599862e-08 -2.3852606e-07 -1.3839128e-07 -0.006565633 0 18694100 -0.0065656337 -0.0065656337 -1.1396542e-07 3.499304e-08 -2.3933609e-07 -1.375532e-07 -0.0065656337 0 18694150 -0.006565634 -0.006565634 -1.1389363e-07 3.5184497e-08 -2.3972614e-07 -1.3713924e-07 -0.006565634 0 Loop time of 43.6733 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656555577708 -0.00656563397994 -0.00656563398618 Force two-norm initial, final = 9.72008e-06 2.49748e-06 Force max component initial, final = 7.90506e-06 4.87153e-07 Final line search alpha, max atom move = 1 4.87153e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.669 | 39.669 | 39.669 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1008 | 1.1008 | 1.1008 | 0.0 | 2.52 Output | 0.0034087 | 0.0034087 | 0.0034087 | 0.0 | 0.01 Modify | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.29 Other | | 2.771 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18694150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18694150 -0.0065636841 -0.0065636841 0.002543252 -0.0022623812 0.00161735 0.0082747873 -0.0065636841 0 18694200 -0.0065636887 -0.0065636887 2.3149563e-06 -0.00016721457 4.7152047e-05 0.0001270074 -0.0065636887 0 18694300 -0.0065636913 -0.0065636913 2.1490482e-07 -7.5161947e-07 3.1074233e-06 -1.7110894e-06 -0.0065636913 0 18694400 -0.0065636937 -0.0065636937 2.1400831e-07 -4.1006994e-07 2.7641145e-06 -1.7120196e-06 -0.0065636937 0 18694500 -0.006563696 -0.006563696 2.1304832e-07 -3.9549839e-07 2.6829197e-06 -1.6482764e-06 -0.006563696 0 18694600 -0.0065636982 -0.0065636982 2.1172992e-07 -3.823161e-07 2.6049611e-06 -1.5874552e-06 -0.0065636982 0 18694700 -0.0065637004 -0.0065637004 2.10088e-07 -3.696698e-07 2.5293838e-06 -1.52945e-06 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18702000 -0.0065637578 -0.0065637578 1.2361443e-08 -5.2583503e-08 3.113528e-07 -2.2168497e-07 -0.0065637578 0 18702100 -0.0065637582 -0.0065637582 1.1034481e-08 -5.1469103e-08 3.0224553e-07 -2.1767298e-07 -0.0065637582 0 18702200 -0.0065637585 -0.0065637585 9.7394216e-09 -5.0384163e-08 2.933722e-07 -2.1376978e-07 -0.0065637585 0 18702300 -0.0065637589 -0.0065637589 8.4755315e-09 -4.9327784e-08 2.8472618e-07 -2.099718e-07 -0.0065637589 0 18702400 -0.0065637593 -0.0065637593 7.2421206e-09 -4.8299107e-08 2.7630105e-07 -2.0627558e-07 -0.0065637593 0 18702500 -0.0065637596 -0.0065637596 6.0384993e-09 -4.7297275e-08 2.6809058e-07 -2.0267781e-07 -0.0065637596 0 18702600 -0.00656376 -0.00656376 4.8639885e-09 -4.6321475e-08 2.6008873e-07 -1.9917529e-07 -0.00656376 0 18702700 -0.0065637603 -0.0065637603 3.7179231e-09 -4.5370926e-08 2.5228964e-07 -1.9576495e-07 -0.0065637603 0 18702800 -0.0065637607 -0.0065637607 2.5996468e-09 -4.4444848e-08 2.4468764e-07 -1.9244386e-07 -0.0065637607 0 18702900 -0.006563761 -0.006563761 1.5085184e-09 -4.3542529e-08 2.3727722e-07 -1.8920914e-07 -0.006563761 0 18703000 -0.0065637614 -0.0065637614 4.4391281e-10 -4.2663253e-08 2.3005304e-07 -1.8605805e-07 -0.0065637614 0 18703100 -0.0065637617 -0.0065637617 -5.9481045e-10 -4.1806342e-08 2.230099e-07 -1.8298799e-07 -0.0065637617 0 18703200 -0.0065637621 -0.0065637621 -1.6082256e-09 -4.0971108e-08 2.1614281e-07 -1.7999638e-07 -0.0065637621 0 18703300 -0.0065637624 -0.0065637624 -2.5969496e-09 -4.0156937e-08 2.0944687e-07 -1.7708078e-07 -0.0065637624 0 18703400 -0.0065637627 -0.0065637627 -3.5615649e-09 -3.9363202e-08 2.0291736e-07 -1.7423885e-07 -0.0065637627 0 18703500 -0.0065637631 -0.0065637631 -4.5026345e-09 -3.8589308e-08 1.9654968e-07 -1.7146828e-07 -0.0065637631 0 18703600 -0.0065637634 -0.0065637634 -5.4207105e-09 -3.7834659e-08 1.9033941e-07 -1.6876689e-07 -0.0065637634 0 18703700 -0.0065637638 -0.0065637638 -6.3163555e-09 -3.7098715e-08 1.8428222e-07 -1.6613257e-07 -0.0065637638 0 18703800 -0.0065637641 -0.0065637641 -7.1900897e-09 -3.6380915e-08 1.783739e-07 -1.6356326e-07 -0.0065637641 0 18703900 -0.0065637644 -0.0065637644 -8.0424491e-09 -3.5680758e-08 1.7261042e-07 -1.6105701e-07 -0.0065637644 0 18704000 -0.0065637647 -0.0065637647 -8.8739452e-09 -3.499772e-08 1.669878e-07 -1.5861192e-07 -0.0065637647 0 18704100 -0.0065637651 -0.0065637651 -9.6850693e-09 -3.4331318e-08 1.6150225e-07 -1.5622614e-07 -0.0065637651 0 18704150 -0.0065637652 -0.0065637652 -1.0083148e-08 -3.4004205e-08 1.5880969e-07 -1.5505493e-07 -0.0065637652 0 Loop time of 43.8132 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065636840711 -0.00656376522621 -0.00656376522945 Force two-norm initial, final = 2.36251e-05 1.80087e-06 Force max component initial, final = 2.18457e-05 3.6157e-07 Final line search alpha, max atom move = 1 3.6157e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.543 | 39.543 | 39.543 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94781 | 0.94781 | 0.94781 | 0.0 | 2.16 Output | 0.0034173 | 0.0034173 | 0.0034173 | 0.0 | 0.01 Modify | 0.07186 | 0.07186 | 0.07186 | 0.0 | 0.16 Other | | 3.248 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18704150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18704150 -0.0065608472 -0.0065608472 0.0038367958 -0.0029395074 0.0019984356 0.012451459 -0.0065608472 0 18704200 -0.0065608573 -0.0065608573 3.6214304e-06 -0.00022321552 4.7643746e-05 0.00018643607 -0.0065608573 0 18704300 -0.0065608629 -0.0065608629 4.0355245e-07 3.538421e-07 4.6867892e-06 -3.829974e-06 -0.0065608629 0 18704400 -0.0065608683 -0.0065608683 4.0829487e-07 7.5382993e-07 4.2379595e-06 -3.7669048e-06 -0.0065608683 0 18704500 -0.0065608734 -0.0065608734 4.1230883e-07 7.3757417e-07 4.1172618e-06 -3.6179095e-06 -0.0065608734 0 18704600 -0.0065608782 -0.0065608782 4.152435e-07 7.205711e-07 4.0013402e-06 -3.4761808e-06 -0.0065608782 0 18704700 -0.0065608827 -0.0065608827 4.1719538e-07 7.0387048e-07 3.8890819e-06 -3.3413663e-06 -0.0065608827 0 18704800 -0.0065608871 -0.0065608871 4.1825432e-07 6.8747967e-07 3.7803604e-06 -3.2130771e-06 -0.0065608871 0 18704900 -0.0065608912 -0.0065608912 4.1850326e-07 6.7140208e-07 3.675056e-06 -3.0909483e-06 -0.0065608912 0 18705000 -0.0065608951 -0.0065608951 4.1801869e-07 6.5564006e-07 3.5730537e-06 -2.9746377e-06 -0.0065608951 0 18705100 -0.0065608988 -0.0065608988 4.1687117e-07 6.4019503e-07 3.4742421e-06 -2.8638237e-06 -0.0065608988 0 18705200 -0.0065609023 -0.0065609023 4.1512574e-07 6.2506756e-07 3.3785142e-06 -2.7582045e-06 -0.0065609023 0 18705300 -0.0065609057 -0.0065609057 4.1284233e-07 6.1025742e-07 3.2857663e-06 -2.6574967e-06 -0.0065609057 0 18705400 -0.0065609089 -0.0065609089 4.1007617e-07 5.9576374e-07 3.1958986e-06 -2.5614338e-06 -0.0065609089 0 18705500 -0.006560912 -0.006560912 4.0687807e-07 5.8158499e-07 3.1088149e-06 -2.4697657e-06 -0.006560912 0 18705600 -0.0065609149 -0.0065609149 4.0329482e-07 5.6771914e-07 3.0244221e-06 -2.3822568e-06 -0.0065609149 0 18705700 -0.0065609176 -0.0065609176 3.9936943e-07 5.5416363e-07 2.9426306e-06 -2.2986859e-06 -0.0065609176 0 18705800 -0.0065609203 -0.0065609203 3.9514144e-07 5.4091548e-07 2.8633538e-06 -2.2188449e-06 -0.0065609203 0 18705900 -0.0065609228 -0.0065609228 3.9064721e-07 5.2797135e-07 2.7865081e-06 -2.1425379e-06 -0.0065609228 0 18706000 -0.0065609252 -0.0065609252 3.8592009e-07 5.1532757e-07 2.712013e-06 -2.0695803e-06 -0.0065609252 0 18706100 -0.0065609275 -0.0065609275 3.8099068e-07 5.0298013e-07 2.6397907e-06 -1.9997988e-06 -0.0065609275 0 18706200 -0.0065609297 -0.0065609297 3.7588702e-07 4.909248e-07 2.5697659e-06 -1.9330296e-06 -0.0065609297 0 18706300 -0.0065609318 -0.0065609318 3.7063484e-07 4.7915717e-07 2.5018663e-06 -1.8691189e-06 -0.0065609318 0 18706400 -0.0065609338 -0.0065609338 3.6525764e-07 4.6767257e-07 2.4360218e-06 -1.8079215e-06 -0.0065609338 0 18706500 -0.0065609358 -0.0065609358 3.5977692e-07 4.5646623e-07 2.3721649e-06 -1.7493004e-06 -0.0065609358 0 18706600 -0.0065609376 -0.0065609376 3.5421234e-07 4.4553324e-07 2.3102304e-06 -1.6931266e-06 -0.0065609376 0 18706700 -0.0065609394 -0.0065609394 3.4858182e-07 4.3486857e-07 2.2501553e-06 -1.6392784e-06 -0.0065609394 0 18706800 -0.0065609411 -0.0065609411 3.4290167e-07 4.2446713e-07 2.1918788e-06 -1.5876409e-06 -0.0065609411 0 18706900 -0.0065609427 -0.0065609427 3.3718676e-07 4.1432375e-07 2.1353422e-06 -1.5381057e-06 -0.0065609427 0 18707000 -0.0065609443 -0.0065609443 3.3145061e-07 4.0443326e-07 2.0804889e-06 -1.4905703e-06 -0.0065609443 0 18707100 -0.0065609458 -0.0065609458 3.2570546e-07 3.9479037e-07 2.0272641e-06 -1.4449381e-06 -0.0065609458 0 18707200 -0.0065609473 -0.0065609473 3.199624e-07 3.8538988e-07 1.9756149e-06 -1.4011176e-06 -0.0065609473 0 18707300 -0.0065609486 -0.0065609486 3.1423148e-07 3.7622654e-07 1.9254905e-06 -1.3590226e-06 -0.0065609486 0 18707400 -0.00656095 -0.00656095 3.0852173e-07 3.6729511e-07 1.8768414e-06 -1.3185713e-06 -0.00656095 0 18707500 -0.0065609513 -0.0065609513 3.0284129e-07 3.5859038e-07 1.82962e-06 -1.2796865e-06 -0.0065609513 0 18707600 -0.0065609525 -0.0065609525 2.9719749e-07 3.5010719e-07 1.7837804e-06 -1.2422952e-06 -0.0065609525 0 18707700 -0.0065609537 -0.0065609537 2.9159686e-07 3.4184039e-07 1.7392782e-06 -1.2063281e-06 -0.0065609537 0 18707800 -0.0065609549 -0.0065609549 2.8604522e-07 3.337849e-07 1.6960705e-06 -1.1717198e-06 -0.0065609549 0 18707900 -0.006560956 -0.006560956 2.8054775e-07 3.2593569e-07 1.6541159e-06 -1.1384083e-06 -0.006560956 0 18708000 -0.0065609571 -0.0065609571 2.7510906e-07 3.1828781e-07 1.6133742e-06 -1.1063348e-06 -0.0065609571 0 18708100 -0.0065609581 -0.0065609581 2.6973316e-07 3.1083634e-07 1.5738069e-06 -1.0754437e-06 -0.0065609581 0 18708200 -0.0065609591 -0.0065609591 2.6442358e-07 3.0357645e-07 1.5353765e-06 -1.0456822e-06 -0.0065609591 0 18708300 -0.0065609601 -0.0065609601 2.5918338e-07 2.9650337e-07 1.4980471e-06 -1.0170003e-06 -0.0065609601 0 18708400 -0.006560961 -0.006560961 2.5401522e-07 2.8961244e-07 1.4617836e-06 -9.8935036e-07 -0.006560961 0 18708500 -0.0065609619 -0.0065609619 2.4892134e-07 2.8289905e-07 1.4265524e-06 -9.6268742e-07 -0.0065609619 0 18708600 -0.0065609628 -0.0065609628 2.4390364e-07 2.7635868e-07 1.3923209e-06 -9.3696868e-07 -0.0065609628 0 18708700 -0.0065609637 -0.0065609637 2.3896369e-07 2.6998691e-07 1.3590577e-06 -9.1215353e-07 -0.0065609637 0 18708800 -0.0065609645 -0.0065609645 2.3410276e-07 2.6377937e-07 1.3267323e-06 -8.8820336e-07 -0.0065609645 0 18708900 -0.0065609653 -0.0065609653 2.2932186e-07 2.5773181e-07 1.2953153e-06 -8.650815e-07 -0.0065609653 0 18709000 -0.0065609661 -0.0065609661 2.2462175e-07 2.5184007e-07 1.2647783e-06 -8.4275311e-07 -0.0065609661 0 18709100 -0.0065609668 -0.0065609668 2.2000296e-07 2.4610006e-07 1.2350938e-06 -8.2118501e-07 -0.0065609668 0 18709200 -0.0065609676 -0.0065609676 2.154658e-07 2.4050777e-07 1.2062353e-06 -8.003457e-07 -0.0065609676 0 18709300 -0.0065609683 -0.0065609683 2.1101043e-07 2.3505928e-07 1.1781772e-06 -7.8020514e-07 -0.0065609683 0 18709400 -0.006560969 -0.006560969 2.0663682e-07 2.2975079e-07 1.1508945e-06 -7.607348e-07 -0.006560969 0 18709500 -0.0065609697 -0.0065609697 2.023448e-07 2.2457858e-07 1.1243633e-06 -7.4190746e-07 -0.0065609697 0 18709600 -0.0065609703 -0.0065609703 1.9813405e-07 2.1953896e-07 1.0985604e-06 -7.2369725e-07 -0.0065609703 0 18709700 -0.006560971 -0.006560971 1.9400413e-07 2.1462842e-07 1.0734634e-06 -7.0607945e-07 -0.006560971 0 18709800 -0.0065609716 -0.0065609716 1.8995449e-07 2.0984344e-07 1.0490506e-06 -6.8903056e-07 -0.0065609716 0 18709900 -0.0065609722 -0.0065609722 1.8598451e-07 2.0518067e-07 1.025301e-06 -6.7252813e-07 -0.0065609722 0 18710000 -0.0065609728 -0.0065609728 1.8209344e-07 2.0063678e-07 1.0021943e-06 -6.565508e-07 -0.0065609728 0 18710100 -0.0065609734 -0.0065609734 1.7828047e-07 1.9620856e-07 9.7971097e-07 -6.4107812e-07 -0.0065609734 0 18710200 -0.0065609739 -0.0065609739 1.7454472e-07 1.9189286e-07 9.5783196e-07 -6.2609066e-07 -0.0065609739 0 18710300 -0.0065609745 -0.0065609745 1.7088526e-07 1.8768662e-07 9.3653893e-07 -6.1156978e-07 -0.0065609745 0 18710400 -0.006560975 -0.006560975 1.6730108e-07 1.8358686e-07 9.1581413e-07 -5.9749776e-07 -0.006560975 0 18710500 -0.0065609755 -0.0065609755 1.6379116e-07 1.7959067e-07 8.956404e-07 -5.838576e-07 -0.0065609755 0 18710600 -0.006560976 -0.006560976 1.603544e-07 1.7569522e-07 8.760011e-07 -5.7063313e-07 -0.006560976 0 18710700 -0.0065609765 -0.0065609765 1.5698972e-07 1.7189778e-07 8.568802e-07 -5.5780883e-07 -0.0065609765 0 18710800 -0.006560977 -0.006560977 1.5369596e-07 1.6819563e-07 8.3826212e-07 -5.4536988e-07 -0.006560977 0 18710900 -0.0065609775 -0.0065609775 1.5047196e-07 1.6458619e-07 8.2013182e-07 -5.3330213e-07 -0.0065609775 0 18711000 -0.006560978 -0.006560978 1.4731654e-07 1.6106691e-07 8.0247474e-07 -5.2159201e-07 -0.006560978 0 18711100 -0.0065609784 -0.0065609784 1.4422851e-07 1.576353e-07 7.8527679e-07 -5.1022657e-07 -0.0065609784 0 18711200 -0.0065609789 -0.0065609789 1.4120666e-07 1.5428899e-07 7.6852433e-07 -4.9919336e-07 -0.0065609789 0 18711300 -0.0065609793 -0.0065609793 1.3824977e-07 1.5102563e-07 7.5220418e-07 -4.8848049e-07 -0.0065609793 0 18711400 -0.0065609797 -0.0065609797 1.3535663e-07 1.4784293e-07 7.3630355e-07 -4.7807659e-07 -0.0065609797 0 18711500 -0.0065609802 -0.0065609802 1.3252601e-07 1.4473869e-07 7.2081008e-07 -4.6797073e-07 -0.0065609802 0 18711600 -0.0065609806 -0.0065609806 1.2975671e-07 1.4171077e-07 7.057118e-07 -4.5815245e-07 -0.0065609806 0 18711700 -0.006560981 -0.006560981 1.2704749e-07 1.3875707e-07 6.9099713e-07 -4.4861172e-07 -0.006560981 0 18711800 -0.0065609814 -0.0065609814 1.2439716e-07 1.3587554e-07 6.7665485e-07 -4.3933892e-07 -0.0065609814 0 18711900 -0.0065609818 -0.0065609818 1.218045e-07 1.3306423e-07 6.6267411e-07 -4.3032483e-07 -0.0065609818 0 18712000 -0.0065609821 -0.0065609821 1.1926833e-07 1.3032121e-07 6.4904438e-07 -4.215606e-07 -0.0065609821 0 18712100 -0.0065609825 -0.0065609825 1.1678746e-07 1.2764463e-07 6.357555e-07 -4.1303773e-07 -0.0065609825 0 18712200 -0.0065609829 -0.0065609829 1.1436072e-07 1.2503265e-07 6.2279758e-07 -4.0474806e-07 -0.0065609829 0 18712300 -0.0065609832 -0.0065609832 1.1198695e-07 1.2248352e-07 6.101611e-07 -3.9668378e-07 -0.0065609832 0 18712400 -0.0065609836 -0.0065609836 1.09665e-07 1.1999553e-07 5.9783681e-07 -3.8883734e-07 -0.0065609836 0 18712500 -0.0065609839 -0.0065609839 1.0739374e-07 1.17567e-07 5.8581575e-07 -3.8120154e-07 -0.0065609839 0 18712600 -0.0065609843 -0.0065609843 1.0517206e-07 1.1519633e-07 5.7408925e-07 -3.737694e-07 -0.0065609843 0 18712700 -0.0065609846 -0.0065609846 1.0299884e-07 1.1288195e-07 5.6264888e-07 -3.665343e-07 -0.0065609846 0 18712800 -0.006560985 -0.006560985 1.0087303e-07 1.1062232e-07 5.5148654e-07 -3.5948978e-07 -0.006560985 0 18712900 -0.0065609853 -0.0065609853 9.8793535e-08 1.0841597e-07 5.4059431e-07 -3.5262967e-07 -0.0065609853 0 18713000 -0.0065609856 -0.0065609856 9.6759332e-08 1.0626146e-07 5.2996458e-07 -3.4594804e-07 -0.0065609856 0 18713100 -0.0065609859 -0.0065609859 9.4769373e-08 1.0415737e-07 5.1958993e-07 -3.3943918e-07 -0.0065609859 0 18713200 -0.0065609862 -0.0065609862 9.2822651e-08 1.0210236e-07 5.0946319e-07 -3.330976e-07 -0.0065609862 0 18713300 -0.0065609865 -0.0065609865 9.0918171e-08 1.0009512e-07 4.995774e-07 -3.26918e-07 -0.0065609865 0 18713400 -0.0065609868 -0.0065609868 8.9054955e-08 9.813433e-08 4.8992582e-07 -3.2089529e-07 -0.0065609868 0 18713500 -0.0065609871 -0.0065609871 8.7232067e-08 9.6218781e-08 4.8050195e-07 -3.1502453e-07 -0.0065609871 0 18713600 -0.0065609874 -0.0065609874 8.5448548e-08 9.4347245e-08 4.7129944e-07 -3.0930104e-07 -0.0065609874 0 18713700 -0.0065609877 -0.0065609877 8.3703492e-08 9.2518548e-08 4.6231216e-07 -3.0372024e-07 -0.0065609877 0 18713800 -0.006560988 -0.006560988 8.199599e-08 9.0731548e-08 4.5353417e-07 -2.9827775e-07 -0.006560988 0 18713900 -0.0065609883 -0.0065609883 8.0325161e-08 8.8985135e-08 4.4495969e-07 -2.9296935e-07 -0.0065609883 0 18714000 -0.0065609885 -0.0065609885 7.8690154e-08 8.7278242e-08 4.3658315e-07 -2.8779093e-07 -0.0065609885 0 18714100 -0.0065609888 -0.0065609888 7.7090123e-08 8.5609811e-08 4.2839913e-07 -2.8273857e-07 -0.0065609888 0 18714150 -0.0065609889 -0.0065609889 7.630296e-08 8.4789699e-08 4.2437766e-07 -2.8025848e-07 -0.0065609889 0 Loop time of 43.8 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656084716143 -0.00656098894717 -0.00656098894985 Force two-norm initial, final = 3.50626e-05 1.63566e-06 Force max component initial, final = 3.28773e-05 2.67736e-07 Final line search alpha, max atom move = 1 2.67736e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.214 | 39.214 | 39.214 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3515 | 1.3515 | 1.3515 | 0.0 | 3.09 Output | 0.044226 | 0.044226 | 0.044226 | 0.0 | 0.10 Modify | 0.010873 | 0.010873 | 0.010873 | 0.0 | 0.02 Other | | 3.179 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18714150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18714150 -0.0065574958 -0.0065574958 0.0046391895 -0.0033148143 0.0021803734 0.015052009 -0.0065574958 0 18714200 -0.0065575105 -0.0065575105 4.5836672e-06 -0.00025109223 4.460187e-05 0.00022024136 -0.0065575105 0 18714300 -0.0065575191 -0.0065575191 6.2251226e-07 2.548424e-06 5.3120919e-06 -5.9929791e-06 -0.0065575191 0 18714400 -0.0065575273 -0.0065575273 6.294333e-07 2.9240254e-06 4.8169865e-06 -5.852712e-06 -0.0065575273 0 18714500 -0.006557535 -0.006557535 6.3506895e-07 2.8453523e-06 4.6800355e-06 -5.6201809e-06 -0.006557535 0 18714600 -0.0065575423 -0.0065575423 6.3908137e-07 2.7679492e-06 4.5485721e-06 -5.3992771e-06 -0.0065575423 0 18714700 -0.0065575492 -0.0065575492 6.4162171e-07 2.6928836e-06 4.4213601e-06 -5.1893786e-06 -0.0065575492 0 18714800 -0.0065575558 -0.0065575558 6.4282972e-07 2.6200886e-06 4.2982495e-06 -4.989849e-06 -0.0065575558 0 18714900 -0.0065575621 -0.0065575621 6.42834e-07 2.5494959e-06 4.1790988e-06 -4.8000926e-06 -0.0065575621 0 18715000 -0.006557568 -0.006557568 6.4175279e-07 2.4810388e-06 4.0637712e-06 -4.6195517e-06 -0.006557568 0 18715100 -0.0065575737 -0.0065575737 6.3969477e-07 2.4146526e-06 3.9521351e-06 -4.4477034e-06 -0.0065575737 0 18715200 -0.006557579 -0.006557579 6.3675981e-07 2.350274e-06 3.8440635e-06 -4.2840581e-06 -0.006557579 0 18715300 -0.0065575841 -0.0065575841 6.3303966e-07 2.2878416e-06 3.7394339e-06 -4.1281566e-06 -0.0065575841 0 18715400 -0.006557589 -0.006557589 6.2861852e-07 2.2272957e-06 3.6381282e-06 -3.9795683e-06 -0.006557589 0 18715500 -0.0065575937 -0.0065575937 6.2357367e-07 2.1685779e-06 3.5400325e-06 -3.8378895e-06 -0.0065575937 0 18715600 -0.0065575981 -0.0065575981 6.1797599e-07 2.1116319e-06 3.4450371e-06 -3.702741e-06 -0.0065575981 0 18715700 -0.0065576023 -0.0065576023 6.1189043e-07 2.0564027e-06 3.3530359e-06 -3.5737673e-06 -0.0065576023 0 18715800 -0.0065576063 -0.0065576063 6.0537651e-07 2.0028369e-06 3.2639268e-06 -3.4506342e-06 -0.0065576063 0 18715900 -0.0065576102 -0.0065576102 5.984887e-07 1.9508827e-06 3.1776114e-06 -3.333028e-06 -0.0065576102 0 18716000 -0.0065576139 -0.0065576139 5.9127683e-07 1.9004897e-06 3.0939947e-06 -3.2206539e-06 -0.0065576139 0 18716100 -0.0065576174 -0.0065576174 5.8378645e-07 1.8516092e-06 3.0129849e-06 -3.1132347e-06 -0.0065576174 0 18716196 -0.0065576206 -0.0065576206 5.7645057e-07 1.8065304e-06 2.9383598e-06 -3.0155385e-06 -0.0065576206 0 Loop time of 8.99339 on 1 procs for 2046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655749578495 -0.0065576205838 -0.0065576205838 Force two-norm initial, final = 4.22183e-05 5.74366e-06 Force max component initial, final = 3.97537e-05 1.90169e-06 Final line search alpha, max atom move = 0.5 9.50846e-07 Iterations, force evaluations = 2046 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1333 | 8.1333 | 8.1333 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19619 | 0.19619 | 0.19619 | 0.0 | 2.18 Output | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Modify | 0.0022366 | 0.0022366 | 0.0022366 | 0.0 | 0.02 Other | | 0.661 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18716196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18716196 -0.0065597189 -0.0065597189 -0.0028228969 -0.00021443664 0.0012609051 -0.0095151593 -0.0065597189 0 18716200 -0.0065597209 -0.0065597209 -0.001589103 0.00029300564 0.0014531105 -0.006513425 -0.0065597209 0 18716300 -0.0065597233 -0.0065597233 -1.1360151e-07 -5.3916034e-07 2.4656314e-06 -2.2672756e-06 -0.0065597233 0 18716400 -0.0065597237 -0.0065597237 -1.0527993e-07 -1.3357064e-07 -1.7031982e-07 -1.1949345e-08 -0.0065597237 0 18716500 -0.0065597241 -0.0065597241 -9.97273e-08 -1.2133327e-07 -1.6307406e-07 -1.4774576e-08 -0.0065597241 0 18716600 -0.0065597245 -0.0065597245 -9.4419682e-08 -1.1310454e-07 -1.5163949e-07 -1.8515018e-08 -0.0065597245 0 18716700 -0.0065597249 -0.0065597249 -8.9346117e-08 -1.0522125e-07 -1.406567e-07 -2.2160407e-08 -0.0065597249 0 18716800 -0.0065597253 -0.0065597253 -8.4495822e-08 -9.7659374e-08 -1.3011995e-07 -2.5708137e-08 -0.0065597253 0 18716900 -0.0065597257 -0.0065597257 -7.9858578e-08 -9.0406642e-08 -1.2001258e-07 -2.9156518e-08 -0.0065597257 0 18717000 -0.0065597261 -0.0065597261 -7.5424676e-08 -8.3451288e-08 -1.1031845e-07 -3.250429e-08 -0.0065597261 0 18717100 -0.0065597264 -0.0065597264 -7.1184892e-08 -7.6781985e-08 -1.0102209e-07 -3.5750598e-08 -0.0065597264 0 18717200 -0.0065597268 -0.0065597268 -6.7130491e-08 -7.0387894e-08 -9.2108587e-08 -3.889499e-08 -0.0065597268 0 18717300 -0.0065597271 -0.0065597271 -6.3253138e-08 -6.4258537e-08 -8.3563591e-08 -4.1937286e-08 -0.0065597271 0 18717400 -0.0065597275 -0.0065597275 -5.9544946e-08 -5.8383877e-08 -7.5373297e-08 -4.4877662e-08 -0.0065597275 0 18717500 -0.0065597278 -0.0065597278 -5.5998398e-08 -5.2754255e-08 -6.7524419e-08 -4.7716519e-08 -0.0065597278 0 18717600 -0.0065597281 -0.0065597281 -5.2606341e-08 -4.7360361e-08 -6.0004146e-08 -5.0454517e-08 -0.0065597281 0 18717700 -0.0065597284 -0.0065597284 -4.9361994e-08 -4.2193289e-08 -5.2800175e-08 -5.3092517e-08 -0.0065597284 0 18717800 -0.0065597287 -0.0065597287 -4.6258879e-08 -3.7244419e-08 -4.5900649e-08 -5.5631568e-08 -0.0065597287 0 18717900 -0.006559729 -0.006559729 -4.3290839e-08 -3.2505493e-08 -3.9294138e-08 -5.8072886e-08 -0.006559729 0 18718000 -0.0065597293 -0.0065597293 -4.0452017e-08 -2.796855e-08 -3.2969671e-08 -6.041783e-08 -0.0065597293 0 18718100 -0.0065597296 -0.0065597296 -3.7736833e-08 -2.3625957e-08 -2.6916662e-08 -6.2667881e-08 -0.0065597296 0 18718200 -0.0065597298 -0.0065597298 -3.5139967e-08 -1.9470341e-08 -2.1124917e-08 -6.4824642e-08 -0.0065597298 0 18718300 -0.0065597301 -0.0065597301 -3.2656343e-08 -1.5494618e-08 -1.5584629e-08 -6.6889783e-08 -0.0065597301 0 18718400 -0.0065597304 -0.0065597304 -3.0281138e-08 -1.1691976e-08 -1.0286353e-08 -6.8865084e-08 -0.0065597304 0 18718500 -0.0065597306 -0.0065597306 -2.8009746e-08 -8.0558663e-09 -5.2209898e-09 -7.0752382e-08 -0.0065597306 0 18718600 -0.0065597309 -0.0065597309 -2.5837762e-08 -4.5799624e-09 -3.7977673e-10 -7.2553546e-08 -0.0065597309 0 18718700 -0.0065597311 -0.0065597311 -2.3761002e-08 -1.258196e-09 4.2457284e-09 -7.4270539e-08 -0.0065597311 0 18718800 -0.0065597314 -0.0065597314 -2.1775453e-08 1.9152728e-09 8.6636434e-09 -7.5905274e-08 -0.0065597314 0 18718900 -0.0065597316 -0.0065597316 -1.9877313e-08 4.9460764e-09 1.2881789e-08 -7.7459805e-08 -0.0065597316 0 18719000 -0.0065597319 -0.0065597319 -1.8062917e-08 7.8396307e-09 1.6907722e-08 -7.8936105e-08 -0.0065597319 0 18719100 -0.0065597321 -0.0065597321 -1.6328789e-08 1.0601153e-08 2.0748679e-08 -8.0336201e-08 -0.0065597321 0 18719200 -0.0065597323 -0.0065597323 -1.4671599e-08 1.3235655e-08 2.4411672e-08 -8.1662124e-08 -0.0065597323 0 18719300 -0.0065597326 -0.0065597326 -1.3088171e-08 1.5747966e-08 2.7903432e-08 -8.2915912e-08 -0.0065597326 0 18719400 -0.0065597328 -0.0065597328 -1.1575458e-08 1.8142746e-08 3.1230438e-08 -8.4099557e-08 -0.0065597328 0 18719500 -0.006559733 -0.006559733 -1.0130553e-08 2.0424482e-08 3.4398951e-08 -8.5215093e-08 -0.006559733 0 18719600 -0.0065597332 -0.0065597332 -8.7506784e-09 2.2597459e-08 3.7414988e-08 -8.6264481e-08 -0.0065597332 0 18719700 -0.0065597334 -0.0065597334 -7.4331788e-09 2.4665848e-08 4.028435e-08 -8.7249734e-08 -0.0065597334 0 18719800 -0.0065597336 -0.0065597336 -6.1755047e-09 2.6633641e-08 4.301262e-08 -8.8172775e-08 -0.0065597336 0 18719900 -0.0065597339 -0.0065597339 -4.9752208e-09 2.8504705e-08 4.5605185e-08 -8.9035553e-08 -0.0065597339 0 18720000 -0.0065597341 -0.0065597341 -3.8300018e-09 3.0282719e-08 4.8067219e-08 -8.9839943e-08 -0.0065597341 0 18720100 -0.0065597343 -0.0065597343 -2.7376114e-09 3.1971269e-08 5.040374e-08 -9.0587843e-08 -0.0065597343 0 18720200 -0.0065597345 -0.0065597345 -1.6959171e-09 3.357379e-08 5.261953e-08 -9.1281071e-08 -0.0065597345 0 18720300 -0.0065597347 -0.0065597347 -7.0286674e-10 3.5093597e-08 5.4719254e-08 -9.1921451e-08 -0.0065597347 0 18720400 -0.0065597349 -0.0065597349 2.4348e-10 3.6533863e-08 5.6707344e-08 -9.2510768e-08 -0.0065597349 0 18720500 -0.006559735 -0.006559735 1.1450338e-09 3.789768e-08 5.8588145e-08 -9.3050723e-08 -0.006559735 0 18720600 -0.0065597352 -0.0065597352 2.0035767e-09 3.9187991e-08 6.0365774e-08 -9.3543035e-08 -0.0065597352 0 18720700 -0.0065597354 -0.0065597354 2.820828e-09 4.0407645e-08 6.2044229e-08 -9.398939e-08 -0.0065597354 0 18720800 -0.0065597356 -0.0065597356 3.5984571e-09 4.1559398e-08 6.3627361e-08 -9.4391387e-08 -0.0065597356 0 18720900 -0.0065597358 -0.0065597358 4.3380299e-09 4.2645865e-08 6.5118866e-08 -9.4750641e-08 -0.0065597358 0 18721000 -0.006559736 -0.006559736 5.0410884e-09 4.366962e-08 6.6522332e-08 -9.5068687e-08 -0.006559736 0 18721100 -0.0065597361 -0.0065597361 5.7090816e-09 4.4633095e-08 6.7841186e-08 -9.5347036e-08 -0.0065597361 0 18721200 -0.0065597363 -0.0065597363 6.3434106e-09 4.5538663e-08 6.9078757e-08 -9.5587188e-08 -0.0065597363 0 18721300 -0.0065597365 -0.0065597365 6.9454208e-09 4.6388583e-08 7.0238224e-08 -9.5790545e-08 -0.0065597365 0 18721400 -0.0065597367 -0.0065597367 7.5164033e-09 4.7185068e-08 7.1322678e-08 -9.5958536e-08 -0.0065597367 0 18721500 -0.0065597368 -0.0065597368 8.0575745e-09 4.7930194e-08 7.2335053e-08 -9.6092524e-08 -0.0065597368 0 18721600 -0.006559737 -0.006559737 8.5701482e-09 4.8626012e-08 7.327824e-08 -9.6193808e-08 -0.006559737 0 18721700 -0.0065597372 -0.0065597372 9.0552488e-09 4.927449e-08 7.4154972e-08 -9.6263716e-08 -0.0065597372 0 18721800 -0.0065597373 -0.0065597373 9.5139844e-09 4.9877498e-08 7.4967899e-08 -9.6303444e-08 -0.0065597373 0 18721900 -0.0065597375 -0.0065597375 9.9473865e-09 5.0436852e-08 7.5719575e-08 -9.6314267e-08 -0.0065597375 0 18722000 -0.0065597377 -0.0065597377 1.0356484e-08 5.09543e-08 7.6412468e-08 -9.6297316e-08 -0.0065597377 0 18722100 -0.0065597378 -0.0065597378 1.074224e-08 5.1431534e-08 7.7048934e-08 -9.625375e-08 -0.0065597378 0 18722200 -0.006559738 -0.006559738 1.1105582e-08 5.1870168e-08 7.7631267e-08 -9.6184691e-08 -0.006559738 0 18722300 -0.0065597381 -0.0065597381 1.1447404e-08 5.2271769e-08 7.816165e-08 -9.6091207e-08 -0.0065597381 0 18722400 -0.0065597383 -0.0065597383 1.1768572e-08 5.2637839e-08 7.8642217e-08 -9.5974342e-08 -0.0065597383 0 18722500 -0.0065597384 -0.0065597384 1.206991e-08 5.2969829e-08 7.9075e-08 -9.5835098e-08 -0.0065597384 0 18722600 -0.0065597386 -0.0065597386 1.2352217e-08 5.3269136e-08 7.9461966e-08 -9.567445e-08 -0.0065597386 0 18722700 -0.0065597387 -0.0065597387 1.2616244e-08 5.3537098e-08 7.9805006e-08 -9.5493373e-08 -0.0065597387 0 18722800 -0.0065597389 -0.0065597389 1.2862728e-08 5.3775013e-08 8.0105936e-08 -9.5292766e-08 -0.0065597389 0 18722900 -0.006559739 -0.006559739 1.3092381e-08 5.3984128e-08 8.0366523e-08 -9.5073507e-08 -0.006559739 0 18723000 -0.0065597392 -0.0065597392 1.330589e-08 5.4165655e-08 8.0588464e-08 -9.4836448e-08 -0.0065597392 0 18723100 -0.0065597393 -0.0065597393 1.3503889e-08 5.4320736e-08 8.077337e-08 -9.4582437e-08 -0.0065597393 0 18723200 -0.0065597395 -0.0065597395 1.3687006e-08 5.4450483e-08 8.0922815e-08 -9.4312278e-08 -0.0065597395 0 18723300 -0.0065597396 -0.0065597396 1.3855857e-08 5.455598e-08 8.1038313e-08 -9.4026722e-08 -0.0065597396 0 18723400 -0.0065597398 -0.0065597398 1.4011014e-08 5.4638253e-08 8.1121322e-08 -9.3726534e-08 -0.0065597398 0 18723500 -0.0065597399 -0.0065597399 1.4153029e-08 5.4698288e-08 8.1173233e-08 -9.3412432e-08 -0.0065597399 0 18723600 -0.00655974 -0.00655974 1.4282453e-08 5.4737065e-08 8.1195405e-08 -9.3085113e-08 -0.00655974 0 18723700 -0.0065597402 -0.0065597402 1.4399786e-08 5.4755482e-08 8.1189129e-08 -9.2745254e-08 -0.0065597402 0 18723800 -0.0065597403 -0.0065597403 1.4505532e-08 5.4754442e-08 8.1155648e-08 -9.2393492e-08 -0.0065597403 0 18723900 -0.0065597404 -0.0065597404 1.4600174e-08 5.4734798e-08 8.1096196e-08 -9.2030472e-08 -0.0065597404 0 18724000 -0.0065597406 -0.0065597406 1.468416e-08 5.4697365e-08 8.1011896e-08 -9.165678e-08 -0.0065597406 0 18724100 -0.0065597407 -0.0065597407 1.4757939e-08 5.4642935e-08 8.0903891e-08 -9.1273008e-08 -0.0065597407 0 18724200 -0.0065597408 -0.0065597408 1.4821942e-08 5.4572289e-08 8.0773251e-08 -9.0879713e-08 -0.0065597408 0 18724300 -0.006559741 -0.006559741 1.4876565e-08 5.4486139e-08 8.0620996e-08 -9.047744e-08 -0.006559741 0 18724400 -0.0065597411 -0.0065597411 1.4922198e-08 5.4385191e-08 8.0448122e-08 -9.0066718e-08 -0.0065597411 0 18724500 -0.0065597412 -0.0065597412 1.4959241e-08 5.4270149e-08 8.0255607e-08 -8.9648031e-08 -0.0065597412 0 18724600 -0.0065597414 -0.0065597414 1.4988047e-08 5.4141644e-08 8.0044357e-08 -8.9221861e-08 -0.0065597414 0 18724700 -0.0065597415 -0.0065597415 1.5008955e-08 5.4000304e-08 7.9815257e-08 -8.8788696e-08 -0.0065597415 0 18724800 -0.0065597416 -0.0065597416 1.5022316e-08 5.3846756e-08 7.956917e-08 -8.8348979e-08 -0.0065597416 0 18724900 -0.0065597417 -0.0065597417 1.5028457e-08 5.368157e-08 7.9306921e-08 -8.7903119e-08 -0.0065597417 0 18725000 -0.0065597419 -0.0065597419 1.5027684e-08 5.350531e-08 7.9029295e-08 -8.7451554e-08 -0.0065597419 0 18725100 -0.006559742 -0.006559742 1.5020298e-08 5.3318517e-08 7.8737047e-08 -8.6994671e-08 -0.006559742 0 18725200 -0.0065597421 -0.0065597421 1.5006584e-08 5.3121702e-08 7.8430916e-08 -8.6532867e-08 -0.0065597421 0 18725300 -0.0065597422 -0.0065597422 1.4986831e-08 5.2915374e-08 7.8111605e-08 -8.6066486e-08 -0.0065597422 0 18725400 -0.0065597423 -0.0065597423 1.4961298e-08 5.2700003e-08 7.7779792e-08 -8.5595899e-08 -0.0065597423 0 18725500 -0.0065597425 -0.0065597425 1.4930248e-08 5.2476077e-08 7.7436122e-08 -8.5121455e-08 -0.0065597425 0 18725600 -0.0065597426 -0.0065597426 1.4893927e-08 5.2244012e-08 7.7081228e-08 -8.464346e-08 -0.0065597426 0 18725700 -0.0065597427 -0.0065597427 1.4852578e-08 5.2004259e-08 7.6715713e-08 -8.4162239e-08 -0.0065597427 0 18725800 -0.0065597428 -0.0065597428 1.4806425e-08 5.1757209e-08 7.6340154e-08 -8.3678089e-08 -0.0065597428 0 18725900 -0.0065597429 -0.0065597429 1.4755692e-08 5.1503269e-08 7.5955118e-08 -8.3191311e-08 -0.0065597429 0 18726000 -0.006559743 -0.006559743 1.4700588e-08 5.1242817e-08 7.5561107e-08 -8.2702161e-08 -0.006559743 0 18726100 -0.0065597432 -0.0065597432 1.4641325e-08 5.097622e-08 7.5158676e-08 -8.221092e-08 -0.0065597432 0 18726196 -0.0065597433 -0.0065597433 1.4580697e-08 5.0714829e-08 7.4764863e-08 -8.1737601e-08 -0.0065597433 0 Loop time of 43.7388 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655971894333 -0.00655974325773 -0.00655974325885 Force two-norm initial, final = 2.5454e-05 1.05969e-06 Force max component initial, final = 2.51375e-05 1.8731e-07 Final line search alpha, max atom move = 1 1.8731e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1627 | 1.1627 | 1.1627 | 0.0 | 2.66 Output | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 0.01 Modify | 0.031235 | 0.031235 | 0.031235 | 0.0 | 0.07 Other | | 3.075 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18726196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18726196 -0.0065565165 -0.0065565165 0.0043027701 -0.004049009 0.0025075123 0.014449807 -0.0065565165 0 18726200 -0.0065565216 -0.0065565216 0.0024148977 -0.003900219 0.0012782398 0.0098666723 -0.0065565216 0 18726300 -0.0065565339 -0.0065565339 7.4451012e-07 -4.3627727e-06 8.7269436e-06 -2.1306405e-06 -0.0065565339 0 18726400 -0.0065565407 -0.0065565407 7.3239982e-07 4.2987036e-06 3.1622644e-06 -5.2637685e-06 -0.0065565407 0 18726500 -0.006556547 -0.006556547 7.3191869e-07 4.1965964e-06 3.0563028e-06 -5.0571431e-06 -0.006556547 0 18726600 -0.0065565531 -0.0065565531 7.302112e-07 4.0780528e-06 2.9720043e-06 -4.8594235e-06 -0.0065565531 0 18726700 -0.0065565588 -0.0065565588 7.2739114e-07 3.963289e-06 2.8903657e-06 -4.6714812e-06 -0.0065565588 0 18726800 -0.0065565642 -0.0065565642 7.2357412e-07 3.8522276e-06 2.8112509e-06 -4.4927562e-06 -0.0065565642 0 18726900 -0.0065565693 -0.0065565693 7.1886628e-07 3.7447417e-06 2.7345803e-06 -4.3227232e-06 -0.0065565693 0 18727000 -0.0065565742 -0.0065565742 7.13365e-07 3.6407085e-06 2.6602767e-06 -4.1608903e-06 -0.0065565742 0 18727100 -0.0065565788 -0.0065565788 7.0715958e-07 3.5400099e-06 2.5882651e-06 -4.0067962e-06 -0.0065565788 0 18727200 -0.0065565832 -0.0065565832 7.0033188e-07 3.4425316e-06 2.5184728e-06 -3.8600087e-06 -0.0065565832 0 18727300 -0.0065565874 -0.0065565874 6.929569e-07 3.3481634e-06 2.4508292e-06 -3.7201219e-06 -0.0065565874 0 18727400 -0.0065565914 -0.0065565914 6.8510323e-07 3.2567993e-06 2.3852659e-06 -3.5867555e-06 -0.0065565914 0 18727500 -0.0065565952 -0.0065565952 6.7683367e-07 3.1683367e-06 2.3217166e-06 -3.4595523e-06 -0.0065565952 0 18727600 -0.0065565988 -0.0065565988 6.682056e-07 3.0826767e-06 2.260117e-06 -3.3381769e-06 -0.0065565988 0 18727700 -0.0065566022 -0.0065566022 6.5927142e-07 2.9997241e-06 2.2004046e-06 -3.2223144e-06 -0.0065566022 0 18727800 -0.0065566055 -0.0065566055 6.5007892e-07 2.9193867e-06 2.1425191e-06 -3.1116691e-06 -0.0065566055 0 18727900 -0.0065566086 -0.0065566086 6.4067172e-07 2.8415759e-06 2.086402e-06 -3.0059627e-06 -0.0065566086 0 18728000 -0.0065566115 -0.0065566115 6.3108948e-07 2.766206e-06 2.0319965e-06 -2.904934e-06 -0.0065566115 0 18728100 -0.0065566144 -0.0065566144 6.2136829e-07 2.6931944e-06 1.9792476e-06 -2.8083371e-06 -0.0065566144 0 18728200 -0.0065566171 -0.0065566171 6.1154094e-07 2.6224614e-06 1.9281023e-06 -2.7159408e-06 -0.0065566171 0 18728300 -0.0065566197 -0.0065566197 6.0163716e-07 2.5539301e-06 1.8785089e-06 -2.6275274e-06 -0.0065566197 0 18728400 -0.0065566222 -0.0065566222 5.916839e-07 2.4875262e-06 1.8304176e-06 -2.5428921e-06 -0.0065566222 0 18728500 -0.0065566246 -0.0065566246 5.8170549e-07 2.4231783e-06 1.78378e-06 -2.4618418e-06 -0.0065566246 0 18728600 -0.0065566268 -0.0065566268 5.7172394e-07 2.3608172e-06 1.7385496e-06 -2.3841949e-06 -0.0065566268 0 18728700 -0.006556629 -0.006556629 5.6175901e-07 2.3003762e-06 1.6946809e-06 -2.3097801e-06 -0.006556629 0 18728800 -0.0065566311 -0.0065566311 5.5182852e-07 2.2417911e-06 1.6521303e-06 -2.2384358e-06 -0.0065566311 0 18728900 -0.0065566331 -0.0065566331 5.4194842e-07 2.1849997e-06 1.6108553e-06 -2.1700097e-06 -0.0065566331 0 18729000 -0.0065566351 -0.0065566351 5.3213294e-07 2.1299422e-06 1.5708149e-06 -2.1043583e-06 -0.0065566351 0 18729100 -0.0065566369 -0.0065566369 5.2239481e-07 2.0765609e-06 1.5319695e-06 -2.0413459e-06 -0.0065566369 0 18729200 -0.0065566387 -0.0065566387 5.1274529e-07 2.0247998e-06 1.4942807e-06 -1.9808446e-06 -0.0065566387 0 18729300 -0.0065566404 -0.0065566404 5.0319437e-07 1.9746052e-06 1.4577114e-06 -1.9227335e-06 -0.0065566404 0 18729400 -0.0065566421 -0.0065566421 4.9375081e-07 1.9259251e-06 1.4222256e-06 -1.8668983e-06 -0.0065566421 0 18729500 -0.0065566436 -0.0065566436 4.8442229e-07 1.8787094e-06 1.3877886e-06 -1.8132311e-06 -0.0065566436 0 18729600 -0.0065566452 -0.0065566452 4.7521549e-07 1.8329097e-06 1.3543667e-06 -1.76163e-06 -0.0065566452 0 18729700 -0.0065566467 -0.0065566467 4.6613618e-07 1.7884793e-06 1.3219276e-06 -1.7119983e-06 -0.0065566467 0 18729800 -0.0065566481 -0.0065566481 4.5718927e-07 1.7453731e-06 1.2904397e-06 -1.6642449e-06 -0.0065566481 0 18729900 -0.0065566495 -0.0065566495 4.4837892e-07 1.7035475e-06 1.2598726e-06 -1.6182833e-06 -0.0065566495 0 18730000 -0.0065566508 -0.0065566508 4.3970861e-07 1.6629606e-06 1.2301969e-06 -1.5740317e-06 -0.0065566508 0 18730100 -0.0065566521 -0.0065566521 4.3118115e-07 1.6235718e-06 1.2013843e-06 -1.5314126e-06 -0.0065566521 0 18730200 -0.0065566533 -0.0065566533 4.227988e-07 1.5853419e-06 1.1734071e-06 -1.4903526e-06 -0.0065566533 0 18730300 -0.0065566545 -0.0065566545 4.1456328e-07 1.5482331e-06 1.1462388e-06 -1.4507821e-06 -0.0065566545 0 18730400 -0.0065566557 -0.0065566557 4.0647586e-07 1.512209e-06 1.1198537e-06 -1.4126352e-06 -0.0065566557 0 18730500 -0.0065566568 -0.0065566568 3.9853736e-07 1.4772344e-06 1.0942269e-06 -1.3758492e-06 -0.0065566568 0 18730600 -0.0065566579 -0.0065566579 3.907482e-07 1.4432751e-06 1.0693344e-06 -1.3403648e-06 -0.0065566579 0 18730700 -0.0065566589 -0.0065566589 3.8310848e-07 1.4102983e-06 1.0451529e-06 -1.3061257e-06 -0.0065566589 0 18730800 -0.0065566599 -0.0065566599 3.7561795e-07 1.3782723e-06 1.0216599e-06 -1.2730783e-06 -0.0065566599 0 18730900 -0.0065566609 -0.0065566609 3.682761e-07 1.3471665e-06 9.9883364e-07 -1.2411719e-06 -0.0065566609 0 18731000 -0.0065566619 -0.0065566619 3.6108216e-07 1.3169513e-06 9.7665317e-07 -1.210358e-06 -0.0065566619 0 18731100 -0.0065566628 -0.0065566628 3.5403514e-07 1.2875981e-06 9.5509815e-07 -1.1805908e-06 -0.0065566628 0 18731200 -0.0065566637 -0.0065566637 3.4713382e-07 1.2590793e-06 9.3414889e-07 -1.1518268e-06 -0.0065566637 0 18731300 -0.0065566646 -0.0065566646 3.4037681e-07 1.2313683e-06 9.1378639e-07 -1.1240243e-06 -0.0065566646 0 18731400 -0.0065566655 -0.0065566655 3.3376259e-07 1.2044393e-06 8.9399227e-07 -1.0971438e-06 -0.0065566655 0 18731500 -0.0065566663 -0.0065566663 3.2728948e-07 1.1782674e-06 8.7474877e-07 -1.0711477e-06 -0.0065566663 0 18731600 -0.0065566671 -0.0065566671 3.2095566e-07 1.1528286e-06 8.5603866e-07 -1.0460003e-06 -0.0065566671 0 18731700 -0.0065566679 -0.0065566679 3.1475923e-07 1.1280998e-06 8.3784535e-07 -1.0216674e-06 -0.0065566679 0 18731800 -0.0065566687 -0.0065566687 3.086982e-07 1.1040584e-06 8.2015277e-07 -9.9811658e-07 -0.0065566687 0 18731900 -0.0065566694 -0.0065566694 3.0277046e-07 1.0806828e-06 8.0294535e-07 -9.7531681e-07 -0.0065566694 0 18732000 -0.0065566702 -0.0065566702 2.9697389e-07 1.0579522e-06 7.8620807e-07 -9.5323857e-07 -0.0065566702 0 18732100 -0.0065566709 -0.0065566709 2.9130629e-07 1.0358462e-06 7.699264e-07 -9.3185369e-07 -0.0065566709 0 18732200 -0.0065566716 -0.0065566716 2.8576541e-07 1.0143453e-06 7.5408627e-07 -9.111353e-07 -0.0065566716 0 18732300 -0.0065566723 -0.0065566723 2.8034897e-07 9.9343058e-07 7.3867408e-07 -8.9105777e-07 -0.0065566723 0 18732400 -0.0065566729 -0.0065566729 2.7505465e-07 9.7308386e-07 7.2367667e-07 -8.7159657e-07 -0.0065566729 0 18732500 -0.0065566736 -0.0065566736 2.6988015e-07 9.5328748e-07 7.0908133e-07 -8.5272836e-07 -0.0065566736 0 18732600 -0.0065566742 -0.0065566742 2.6482311e-07 9.3402435e-07 6.9487575e-07 -8.3443077e-07 -0.0065566742 0 18732700 -0.0065566748 -0.0065566748 2.598812e-07 9.1527804e-07 6.8104802e-07 -8.1668245e-07 -0.0065566748 0 18732800 -0.0065566754 -0.0065566754 2.5505207e-07 8.9703257e-07 6.6758664e-07 -7.9946298e-07 -0.0065566754 0 18732900 -0.006556676 -0.006556676 2.5033338e-07 8.7927255e-07 6.5448046e-07 -7.8275288e-07 -0.006556676 0 18733000 -0.0065566766 -0.0065566766 2.4572279e-07 8.619831e-07 6.4171871e-07 -7.6653345e-07 -0.0065566766 0 18733100 -0.0065566771 -0.0065566771 2.4121799e-07 8.4514981e-07 6.2929097e-07 -7.5078681e-07 -0.0065566771 0 18733200 -0.0065566777 -0.0065566777 2.3681667e-07 8.2875877e-07 6.1718714e-07 -7.3549592e-07 -0.0065566777 0 18733300 -0.0065566782 -0.0065566782 2.3251655e-07 8.1279652e-07 6.0539749e-07 -7.2064435e-07 -0.0065566782 0 18733400 -0.0065566788 -0.0065566788 2.2831538e-07 7.9725004e-07 5.9391256e-07 -7.0621645e-07 -0.0065566788 0 18733500 -0.0065566793 -0.0065566793 2.2421092e-07 7.8210675e-07 5.8272322e-07 -6.9219721e-07 -0.0065566793 0 18733600 -0.0065566798 -0.0065566798 2.2020095e-07 7.6735446e-07 5.7182062e-07 -6.7857223e-07 -0.0065566798 0 18733700 -0.0065566803 -0.0065566803 2.1628331e-07 7.5298143e-07 5.6119624e-07 -6.6532773e-07 -0.0065566803 0 18733800 -0.0065566808 -0.0065566808 2.1245584e-07 7.3897623e-07 5.5084175e-07 -6.5245047e-07 -0.0065566808 0 18733900 -0.0065566813 -0.0065566813 2.0871644e-07 7.2532788e-07 5.407492e-07 -6.3992776e-07 -0.0065566813 0 18734000 -0.0065566817 -0.0065566817 2.0506302e-07 7.120257e-07 5.309108e-07 -6.2774745e-07 -0.0065566817 0 18734100 -0.0065566822 -0.0065566822 2.0149353e-07 6.990594e-07 5.2131905e-07 -6.1589787e-07 -0.0065566822 0 18734200 -0.0065566827 -0.0065566827 1.9800596e-07 6.8641899e-07 5.1196669e-07 -6.043678e-07 -0.0065566827 0 18734300 -0.0065566831 -0.0065566831 1.9459835e-07 6.7409484e-07 5.028467e-07 -5.9314649e-07 -0.0065566831 0 18734400 -0.0065566835 -0.0065566835 1.9126875e-07 6.6207759e-07 4.9395226e-07 -5.822236e-07 -0.0065566835 0 18734500 -0.006556684 -0.006556684 1.8801528e-07 6.5035823e-07 4.8527681e-07 -5.7158921e-07 -0.006556684 0 18734600 -0.0065566844 -0.0065566844 1.8483606e-07 6.38928e-07 4.7681394e-07 -5.6123377e-07 -0.0065566844 0 18734700 -0.0065566848 -0.0065566848 1.8172927e-07 6.2777845e-07 4.6855751e-07 -5.5114815e-07 -0.0065566848 0 18734800 -0.0065566852 -0.0065566852 1.7869312e-07 6.1690138e-07 4.605015e-07 -5.4132353e-07 -0.0065566852 0 18734900 -0.0065566856 -0.0065566856 1.7572586e-07 6.0628886e-07 4.5264015e-07 -5.3175143e-07 -0.0065566856 0 18735000 -0.006556686 -0.006556686 1.7282579e-07 5.9593322e-07 4.4496785e-07 -5.2242369e-07 -0.006556686 0 18735100 -0.0065566864 -0.0065566864 1.6999124e-07 5.8582704e-07 4.3747917e-07 -5.1333249e-07 -0.0065566864 0 18735200 -0.0065566868 -0.0065566868 1.6722055e-07 5.7596312e-07 4.3016884e-07 -5.0447031e-07 -0.0065566868 0 18735300 -0.0065566871 -0.0065566871 1.6451215e-07 5.663345e-07 4.2303179e-07 -4.9582985e-07 -0.0065566871 0 18735400 -0.0065566875 -0.0065566875 1.6186446e-07 5.5693444e-07 4.1606308e-07 -4.8740415e-07 -0.0065566875 0 18735500 -0.0065566878 -0.0065566878 1.5927596e-07 5.4775641e-07 4.0925794e-07 -4.7918648e-07 -0.0065566878 0 18735600 -0.0065566882 -0.0065566882 1.5674516e-07 5.3879408e-07 4.0261174e-07 -4.7117033e-07 -0.0065566882 0 18735700 -0.0065566886 -0.0065566886 1.542706e-07 5.3004135e-07 3.9611998e-07 -4.6334951e-07 -0.0065566886 0 18735800 -0.0065566889 -0.0065566889 1.5185086e-07 5.2149225e-07 3.8977834e-07 -4.55718e-07 -0.0065566889 0 18735900 -0.0065566892 -0.0065566892 1.4948457e-07 5.1314108e-07 3.8358261e-07 -4.4826997e-07 -0.0065566892 0 18736000 -0.0065566896 -0.0065566896 1.4717037e-07 5.0498226e-07 3.7752871e-07 -4.4099985e-07 -0.0065566896 0 18736100 -0.0065566899 -0.0065566899 1.4490693e-07 4.9701038e-07 3.7161267e-07 -4.3390227e-07 -0.0065566899 0 18736196 -0.0065566902 -0.0065566902 1.4278061e-07 4.8952844e-07 3.6605947e-07 -4.2724607e-07 -0.0065566902 0 Loop time of 43.8085 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655651648607 -0.00655669019757 -0.00655669020077 Force two-norm initial, final = 4.11063e-05 1.78833e-06 Force max component initial, final = 3.81676e-05 4.28059e-07 Final line search alpha, max atom move = 1 4.28059e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98778 | 0.98778 | 0.98778 | 0.0 | 2.25 Output | 0.023898 | 0.023898 | 0.023898 | 0.0 | 0.05 Modify | 0.092365 | 0.092365 | 0.092365 | 0.0 | 0.21 Other | | 3.034 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18736196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18736196 -0.0065536143 -0.0065536143 0.00413525 -0.003888111 0.0023378737 0.013955987 -0.0065536143 0 18736200 -0.0065536192 -0.0065536192 0.0023222 -0.0037344453 0.0011746894 0.0095263558 -0.0065536192 0 18736300 -0.0065536324 -0.0065536324 9.715773e-07 -1.6202714e-06 8.1327771e-06 -3.5977738e-06 -0.0065536324 0 18736400 -0.0065536403 -0.0065536403 9.5634583e-07 6.39908e-06 2.9234747e-06 -6.4535172e-06 -0.0065536403 0 18736500 -0.0065536478 -0.0065536478 9.513766e-07 6.2339399e-06 2.8264487e-06 -6.2062588e-06 -0.0065536478 0 18736600 -0.006553655 -0.006553655 9.4519291e-07 6.056019e-06 2.7497025e-06 -5.9701428e-06 -0.006553655 0 18736700 -0.0065536618 -0.0065536618 9.3792396e-07 5.8840552e-06 2.6753562e-06 -5.7456395e-06 -0.0065536618 0 18736800 -0.0065536682 -0.0065536682 9.2969481e-07 5.7178771e-06 2.6032877e-06 -5.5320805e-06 -0.0065536682 0 18736900 -0.0065536744 -0.0065536744 9.2061973e-07 5.5572717e-06 2.5334276e-06 -5.3288402e-06 -0.0065536744 0 18737000 -0.0065536802 -0.0065536802 9.1080319e-07 5.4020339e-06 2.4657084e-06 -5.1353328e-06 -0.0065536802 0 18737100 -0.0065536858 -0.0065536858 9.0034059e-07 5.2519669e-06 2.4000644e-06 -4.9510095e-06 -0.0065536858 0 18737200 -0.0065536911 -0.0065536911 8.8931894e-07 5.1068818e-06 2.3364314e-06 -4.7753563e-06 -0.0065536911 0 18737300 -0.0065536961 -0.0065536961 8.7781759e-07 4.9665967e-06 2.2747471e-06 -4.6078911e-06 -0.0065536961 0 18737400 -0.0065537009 -0.0065537009 8.6590882e-07 4.8309374e-06 2.214951e-06 -4.4481619e-06 -0.0065537009 0 18737500 -0.0065537055 -0.0065537055 8.5365843e-07 4.6997361e-06 2.1569841e-06 -4.2957449e-06 -0.0065537055 0 18737600 -0.0065537099 -0.0065537099 8.411262e-07 4.5728316e-06 2.100789e-06 -4.150242e-06 -0.0065537099 0 18737700 -0.0065537141 -0.0065537141 8.2836643e-07 4.4500691e-06 2.0463102e-06 -4.01128e-06 -0.0065537141 0 18737800 -0.0065537181 -0.0065537181 8.1542838e-07 4.3312996e-06 1.9934934e-06 -3.8785079e-06 -0.0065537181 0 18737900 -0.0065537219 -0.0065537219 8.0235667e-07 4.2163801e-06 1.9422863e-06 -3.7515964e-06 -0.0065537219 0 18738000 -0.0065537256 -0.0065537256 7.8919163e-07 4.1051728e-06 1.8926379e-06 -3.6302358e-06 -0.0065537256 0 18738100 -0.0065537291 -0.0065537291 7.759697e-07 3.9975454e-06 1.8444987e-06 -3.514135e-06 -0.0065537291 0 18738200 -0.0065537325 -0.0065537325 7.627237e-07 3.8933706e-06 1.7978207e-06 -3.4030202e-06 -0.0065537325 0 18738300 -0.0065537358 -0.0065537358 7.4948319e-07 3.792526e-06 1.7525575e-06 -3.2966339e-06 -0.0065537358 0 18738400 -0.0065537389 -0.0065537389 7.3627466e-07 3.6948937e-06 1.7086639e-06 -3.1947336e-06 -0.0065537389 0 18738500 -0.0065537419 -0.0065537419 7.2312186e-07 3.6003605e-06 1.6660962e-06 -3.0970911e-06 -0.0065537419 0 18738600 -0.0065537447 -0.0065537447 7.1004596e-07 3.5088173e-06 1.6248121e-06 -3.0034915e-06 -0.0065537447 0 18738700 -0.0065537475 -0.0065537475 6.9706585e-07 3.4201592e-06 1.5847704e-06 -2.913732e-06 -0.0065537475 0 18738800 -0.0065537502 -0.0065537502 6.8419824e-07 3.3342853e-06 1.5459313e-06 -2.8276219e-06 -0.0065537502 0 18738900 -0.0065537527 -0.0065537527 6.7145794e-07 3.2510983e-06 1.5082565e-06 -2.744981e-06 -0.0065537527 0 18739000 -0.0065537552 -0.0065537552 6.5885791e-07 3.1705048e-06 1.4717084e-06 -2.6656395e-06 -0.0065537552 0 18739100 -0.0065537576 -0.0065537576 6.4640954e-07 3.0924147e-06 1.4362511e-06 -2.5894372e-06 -0.0065537576 0 18739200 -0.0065537599 -0.0065537599 6.3412271e-07 3.0167414e-06 1.4018494e-06 -2.5162226e-06 -0.0065537599 0 18739300 -0.0065537621 -0.0065537621 6.2200592e-07 2.9434013e-06 1.3684696e-06 -2.4458531e-06 -0.0065537621 0 18739400 -0.0065537643 -0.0065537643 6.1006648e-07 2.8723141e-06 1.3360789e-06 -2.3781935e-06 -0.0065537643 0 18739500 -0.0065537664 -0.0065537664 5.9831053e-07 2.8034024e-06 1.3046454e-06 -2.3131162e-06 -0.0065537664 0 18739600 -0.0065537684 -0.0065537684 5.8674322e-07 2.7365917e-06 1.2741386e-06 -2.2505007e-06 -0.0065537684 0 18739700 -0.0065537703 -0.0065537703 5.7536871e-07 2.6718102e-06 1.2445287e-06 -2.1902328e-06 -0.0065537703 0 18739800 -0.0065537722 -0.0065537722 5.641904e-07 2.6089888e-06 1.215787e-06 -2.1322046e-06 -0.0065537722 0 18739900 -0.006553774 -0.006553774 5.5321085e-07 2.5480608e-06 1.1878856e-06 -2.0763138e-06 -0.006553774 0 18740000 -0.0065537758 -0.0065537758 5.4243195e-07 2.488962e-06 1.1607976e-06 -2.0224638e-06 -0.0065537758 0 18740100 -0.0065537775 -0.0065537775 5.3185499e-07 2.4316307e-06 1.1344971e-06 -1.9705629e-06 -0.0065537775 0 18740200 -0.0065537792 -0.0065537792 5.2148065e-07 2.3760072e-06 1.1089588e-06 -1.9205241e-06 -0.0065537792 0 18740300 -0.0065537808 -0.0065537808 5.1130912e-07 2.3220342e-06 1.0841585e-06 -1.8722653e-06 -0.0065537808 0 18740400 -0.0065537824 -0.0065537824 5.0134014e-07 2.2696562e-06 1.0600724e-06 -1.8257081e-06 -0.0065537824 0 18740500 -0.0065537839 -0.0065537839 4.9157304e-07 2.2188199e-06 1.0366779e-06 -1.7807787e-06 -0.0065537839 0 18740600 -0.0065537854 -0.0065537854 4.8200676e-07 2.1694739e-06 1.013953e-06 -1.7374066e-06 -0.0065537854 0 18740700 -0.0065537868 -0.0065537868 4.7263995e-07 2.1215687e-06 9.9187632e-07 -1.6955252e-06 -0.0065537868 0 18740800 -0.0065537882 -0.0065537882 4.6347093e-07 2.0750565e-06 9.7042728e-07 -1.655071e-06 -0.0065537882 0 18740900 -0.0065537896 -0.0065537896 4.5449779e-07 2.0298911e-06 9.4958597e-07 -1.6159837e-06 -0.0065537896 0 18741000 -0.0065537909 -0.0065537909 4.4571839e-07 1.9860282e-06 9.2933314e-07 -1.5782062e-06 -0.0065537909 0 18741100 -0.0065537922 -0.0065537922 4.3713039e-07 1.9434249e-06 9.0965017e-07 -1.5416839e-06 -0.0065537922 0 18741200 -0.0065537935 -0.0065537935 4.2873126e-07 1.90204e-06 8.9051903e-07 -1.5063652e-06 -0.0065537935 0 18741300 -0.0065537947 -0.0065537947 4.2051835e-07 1.8618335e-06 8.7192234e-07 -1.4722007e-06 -0.0065537947 0 18741400 -0.006553796 -0.006553796 4.1248886e-07 1.8227669e-06 8.5384325e-07 -1.4391436e-06 -0.006553796 0 18741500 -0.0065537971 -0.0065537971 4.0463989e-07 1.7848034e-06 8.3626549e-07 -1.4071492e-06 -0.0065537971 0 18741600 -0.0065537983 -0.0065537983 3.9696845e-07 1.747907e-06 8.1917332e-07 -1.3761749e-06 -0.0065537983 0 18741700 -0.0065537994 -0.0065537994 3.8947146e-07 1.7120432e-06 8.0255152e-07 -1.3461803e-06 -0.0065537994 0 18741800 -0.0065538005 -0.0065538005 3.8214579e-07 1.6771788e-06 7.8638537e-07 -1.3171267e-06 -0.0065538005 0 18741900 -0.0065538016 -0.0065538016 3.7498829e-07 1.6432815e-06 7.7066067e-07 -1.2889773e-06 -0.0065538016 0 18742000 -0.0065538026 -0.0065538026 3.6799572e-07 1.6103205e-06 7.5536365e-07 -1.261697e-06 -0.0065538026 0 18742100 -0.0065538037 -0.0065538037 3.6116485e-07 1.5782658e-06 7.40481e-07 -1.2352522e-06 -0.0065538037 0 18742200 -0.0065538047 -0.0065538047 3.5449244e-07 1.5470884e-06 7.2599988e-07 -1.2096109e-06 -0.0065538047 0 18742300 -0.0065538057 -0.0065538057 3.4797521e-07 1.5167605e-06 7.1190784e-07 -1.1847427e-06 -0.0065538057 0 18742400 -0.0065538066 -0.0065538066 3.4160991e-07 1.4872552e-06 6.9819285e-07 -1.1606183e-06 -0.0065538066 0 18742500 -0.0065538076 -0.0065538076 3.3539331e-07 1.4585464e-06 6.848433e-07 -1.1372098e-06 -0.0065538076 0 18742600 -0.0065538085 -0.0065538085 3.2932215e-07 1.4306092e-06 6.7184794e-07 -1.1144907e-06 -0.0065538085 0 18742700 -0.0065538094 -0.0065538094 3.2339323e-07 1.4034192e-06 6.5919587e-07 -1.0924354e-06 -0.0065538094 0 18742800 -0.0065538103 -0.0065538103 3.1760337e-07 1.376953e-06 6.4687661e-07 -1.0710195e-06 -0.0065538103 0 18742900 -0.0065538112 -0.0065538112 3.1194939e-07 1.3511881e-06 6.3487997e-07 -1.0502199e-06 -0.0065538112 0 18743000 -0.006553812 -0.006553812 3.064282e-07 1.3261027e-06 6.2319612e-07 -1.0300142e-06 -0.006553812 0 18743100 -0.0065538129 -0.0065538129 3.010367e-07 1.3016756e-06 6.1181554e-07 -1.010381e-06 -0.0065538129 0 18743200 -0.0065538137 -0.0065538137 2.9577184e-07 1.2778864e-06 6.0072904e-07 -9.9129995e-07 -0.0065538137 0 18743300 -0.0065538145 -0.0065538145 2.9063063e-07 1.2547156e-06 5.8992772e-07 -9.7275146e-07 -0.0065538145 0 18743400 -0.0065538153 -0.0065538153 2.856101e-07 1.2321441e-06 5.7940294e-07 -9.5471677e-07 -0.0065538153 0 18743500 -0.0065538161 -0.0065538161 2.8070736e-07 1.2101536e-06 5.6914642e-07 -9.3717789e-07 -0.0065538161 0 18743600 -0.0065538168 -0.0065538168 2.7591954e-07 1.1887262e-06 5.5915007e-07 -9.2011764e-07 -0.0065538168 0 18743700 -0.0065538176 -0.0065538176 2.7124384e-07 1.1678449e-06 5.4940612e-07 -9.0351947e-07 -0.0065538176 0 18743800 -0.0065538183 -0.0065538183 2.666775e-07 1.147493e-06 5.3990702e-07 -8.8736755e-07 -0.0065538183 0 18743900 -0.0065538191 -0.0065538191 2.622178e-07 1.1276546e-06 5.3064547e-07 -8.7164669e-07 -0.0065538191 0 18744000 -0.0065538198 -0.0065538198 2.578621e-07 1.1083142e-06 5.2161442e-07 -8.5634229e-07 -0.0065538198 0 18744100 -0.0065538205 -0.0065538205 2.5360781e-07 1.0894567e-06 5.1280704e-07 -8.4144034e-07 -0.0065538205 0 18744200 -0.0065538212 -0.0065538212 2.4945237e-07 1.0710678e-06 5.0421672e-07 -8.2692741e-07 -0.0065538212 0 18744300 -0.0065538219 -0.0065538219 2.453933e-07 1.0531334e-06 4.9583708e-07 -8.1279059e-07 -0.0065538219 0 18744400 -0.0065538225 -0.0065538225 2.4142815e-07 1.03564e-06 4.876619e-07 -7.9901747e-07 -0.0065538225 0 18744500 -0.0065538232 -0.0065538232 2.3755456e-07 1.0185746e-06 4.7968523e-07 -7.8559612e-07 -0.0065538232 0 18744600 -0.0065538238 -0.0065538238 2.3377017e-07 1.0019243e-06 4.7190126e-07 -7.725151e-07 -0.0065538238 0 18744700 -0.0065538245 -0.0065538245 2.3007271e-07 9.8567715e-07 4.6430436e-07 -7.5976339e-07 -0.0065538245 0 18744800 -0.0065538251 -0.0065538251 2.2645997e-07 9.6982117e-07 4.5688913e-07 -7.4733038e-07 -0.0065538251 0 18744900 -0.0065538257 -0.0065538257 2.2292977e-07 9.5434492e-07 4.496503e-07 -7.3520591e-07 -0.0065538257 0 18745000 -0.0065538263 -0.0065538263 2.1947998e-07 9.3923733e-07 4.4258277e-07 -7.2338016e-07 -0.0065538263 0 18745100 -0.0065538269 -0.0065538269 2.1610855e-07 9.2448769e-07 4.3568164e-07 -7.1184368e-07 -0.0065538269 0 18745200 -0.0065538275 -0.0065538275 2.1281345e-07 9.1008564e-07 4.2894212e-07 -7.0058742e-07 -0.0065538275 0 18745300 -0.0065538281 -0.0065538281 2.095927e-07 8.9602113e-07 4.223596e-07 -6.8960262e-07 -0.0065538281 0 18745400 -0.0065538287 -0.0065538287 2.0644439e-07 8.8228444e-07 4.159296e-07 -6.7888087e-07 -0.0065538287 0 18745500 -0.0065538293 -0.0065538293 2.0336665e-07 8.688662e-07 4.096478e-07 -6.6841406e-07 -0.0065538293 0 18745600 -0.0065538298 -0.0065538298 2.0035764e-07 8.557573e-07 4.0351001e-07 -6.5819438e-07 -0.0065538298 0 18745700 -0.0065538304 -0.0065538304 1.974156e-07 8.4294894e-07 3.9751216e-07 -6.4821429e-07 -0.0065538304 0 18745800 -0.0065538309 -0.0065538309 1.9453879e-07 8.304326e-07 3.9165031e-07 -6.3846655e-07 -0.0065538309 0 18745900 -0.0065538315 -0.0065538315 1.9172551e-07 8.1820002e-07 3.8592066e-07 -6.2894414e-07 -0.0065538315 0 18746000 -0.006553832 -0.006553832 1.8897413e-07 8.0624322e-07 3.8031952e-07 -6.1964034e-07 -0.006553832 0 18746100 -0.0065538325 -0.0065538325 1.8628305e-07 7.9455447e-07 3.7484331e-07 -6.1054864e-07 -0.0065538325 0 18746196 -0.006553833 -0.006553833 1.8375487e-07 7.8357847e-07 3.6970047e-07 -6.0201432e-07 -0.006553833 0 Loop time of 43.8694 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655361432543 -0.00655383299628 -0.00655383300139 Force two-norm initial, final = 3.98921e-05 2.26048e-06 Force max component initial, final = 3.68737e-05 5.69662e-07 Final line search alpha, max atom move = 1 5.69662e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.638 | 39.638 | 39.638 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0211 | 1.0211 | 1.0211 | 0.0 | 2.33 Output | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.05 Modify | 0.051478 | 0.051478 | 0.051478 | 0.0 | 0.12 Other | | 3.135 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18746196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18746196 -0.0065507304 -0.0065507304 0.0042681553 -0.0028797049 0.0022243177 0.013459853 -0.0065507304 0 18746200 -0.0065507348 -0.0065507348 0.002398106 -0.0029790893 0.0010378269 0.0091355803 -0.0065507348 0 18746300 -0.0065507467 -0.0065507467 1.1507056e-06 8.8664446e-07 6.4525195e-06 -3.8870473e-06 -0.0065507467 0 18746400 -0.0065507542 -0.0065507542 1.1288638e-06 7.4468053e-06 2.4190901e-06 -6.4793041e-06 -0.0065507542 0 18746500 -0.0065507613 -0.0065507613 1.1160027e-06 7.2494905e-06 2.3406225e-06 -6.2421049e-06 -0.0065507613 0 18746600 -0.006550768 -0.006550768 1.1023776e-06 7.0441243e-06 2.278463e-06 -6.0154545e-06 -0.006550768 0 18746700 -0.0065507744 -0.0065507744 1.088094e-06 6.8457463e-06 2.2182159e-06 -5.7996803e-06 -0.0065507744 0 18746800 -0.0065507805 -0.0065507805 1.0732504e-06 6.654131e-06 2.1597857e-06 -5.5941656e-06 -0.0065507805 0 18746900 -0.0065507864 -0.0065507864 1.0579364e-06 6.469023e-06 2.1031191e-06 -5.3983329e-06 -0.0065507864 0 18747000 -0.006550792 -0.006550792 1.0422333e-06 6.2901771e-06 2.0481643e-06 -5.2116414e-06 -0.006550792 0 18747100 -0.0065507973 -0.0065507973 1.026215e-06 6.1173584e-06 1.9948705e-06 -5.0335841e-06 -0.0065507973 0 18747200 -0.0065508024 -0.0065508024 1.009948e-06 5.9503415e-06 1.9431881e-06 -4.8636855e-06 -0.0065508024 0 18747300 -0.0065508072 -0.0065508072 9.9349296e-07 5.7889099e-06 1.8930687e-06 -4.7014997e-06 -0.0065508072 0 18747400 -0.0065508119 -0.0065508119 9.7690429e-07 5.6328564e-06 1.8444649e-06 -4.5466084e-06 -0.0065508119 0 18747500 -0.0065508164 -0.0065508164 9.6023122e-07 5.4819818e-06 1.7973308e-06 -4.3986189e-06 -0.0065508164 0 18747600 -0.0065508207 -0.0065508207 9.4351801e-07 5.336095e-06 1.7516214e-06 -4.2571623e-06 -0.0065508207 0 18747700 -0.0065508248 -0.0065508248 9.2680443e-07 5.1950125e-06 1.707293e-06 -4.1218923e-06 -0.0065508248 0 18747800 -0.0065508287 -0.0065508287 9.1012611e-07 5.0585583e-06 1.6643031e-06 -3.9924831e-06 -0.0065508287 0 18747900 -0.0065508325 -0.0065508325 8.9351489e-07 4.9265632e-06 1.6226102e-06 -3.8686288e-06 -0.0065508325 0 18748000 -0.0065508362 -0.0065508362 8.7699919e-07 4.7988649e-06 1.5821741e-06 -3.7500415e-06 -0.0065508362 0 18748100 -0.0065508397 -0.0065508397 8.6060422e-07 4.6753073e-06 1.5429556e-06 -3.6364502e-06 -0.0065508397 0 18748200 -0.006550843 -0.006550843 8.4435234e-07 4.5557406e-06 1.5049167e-06 -3.5276002e-06 -0.006550843 0 18748300 -0.0065508463 -0.0065508463 8.2826323e-07 4.4400207e-06 1.4680203e-06 -3.4232513e-06 -0.0065508463 0 18748400 -0.0065508494 -0.0065508494 8.123542e-07 4.3280094e-06 1.4322307e-06 -3.3231775e-06 -0.0065508494 0 18748500 -0.0065508525 -0.0065508525 7.9664033e-07 4.2195736e-06 1.397513e-06 -3.2271657e-06 -0.0065508525 0 18748600 -0.0065508554 -0.0065508554 7.8113469e-07 4.1145857e-06 1.3638334e-06 -3.135015e-06 -0.0065508554 0 18748700 -0.0065508582 -0.0065508582 7.6584857e-07 4.0129226e-06 1.331159e-06 -3.0465359e-06 -0.0065508582 0 18748800 -0.0065508609 -0.0065508609 7.5079153e-07 3.9144663e-06 1.2994582e-06 -2.9615499e-06 -0.0065508609 0 18748900 -0.0065508636 -0.0065508636 7.3597169e-07 3.8191033e-06 1.2686999e-06 -2.8798882e-06 -0.0065508636 0 18749000 -0.0065508661 -0.0065508661 7.2139572e-07 3.7267243e-06 1.2388544e-06 -2.8013916e-06 -0.0065508661 0 18749100 -0.0065508686 -0.0065508686 7.0706913e-07 3.6372243e-06 1.2098927e-06 -2.7259096e-06 -0.0065508686 0 18749200 -0.006550871 -0.006550871 6.9299623e-07 3.5505022e-06 1.1817865e-06 -2.6533001e-06 -0.006550871 0 18749300 -0.0065508734 -0.0065508734 6.7918035e-07 3.4664609e-06 1.1545089e-06 -2.5834287e-06 -0.0065508734 0 18749400 -0.0065508756 -0.0065508756 6.6562388e-07 3.3850068e-06 1.1280333e-06 -2.5161684e-06 -0.0065508756 0 18749500 -0.0065508778 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5.4435555e-07 2.6945442e-06 9.0215644e-07 -1.9636339e-06 -0.0065508951 0 18750500 -0.0065508967 -0.0065508967 5.3362432e-07 2.6362938e-06 8.829853e-07 -1.9184061e-06 -0.0065508967 0 18750600 -0.0065508984 -0.0065508984 5.2313582e-07 2.5797472e-06 8.6435836e-07 -1.8746981e-06 -0.0065508984 0 18750700 -0.0065509 -0.0065509 5.1288649e-07 2.5248474e-06 8.462584e-07 -1.8324463e-06 -0.0065509 0 18750800 -0.0065509016 -0.0065509016 5.0287258e-07 2.4715392e-06 8.2866873e-07 -1.7915902e-06 -0.0065509016 0 18750900 -0.0065509031 -0.0065509031 4.9309021e-07 2.4197697e-06 8.1157321e-07 -1.7520722e-06 -0.0065509031 0 18751000 -0.0065509046 -0.0065509046 4.835354e-07 2.3694876e-06 7.9495625e-07 -1.7138376e-06 -0.0065509046 0 18751100 -0.006550906 -0.006550906 4.7420407e-07 2.3206436e-06 7.7880275e-07 -1.6768342e-06 -0.006550906 0 18751200 -0.0065509075 -0.0065509075 4.6509204e-07 2.2731903e-06 7.6309811e-07 -1.6410123e-06 -0.0065509075 0 18751300 -0.0065509089 -0.0065509089 4.5619511e-07 2.2270819e-06 7.4782822e-07 -1.6063248e-06 -0.0065509089 0 18751400 -0.0065509103 -0.0065509103 4.4750902e-07 2.1822741e-06 7.3297942e-07 -1.5727265e-06 -0.0065509103 0 18751500 -0.0065509116 -0.0065509116 4.390295e-07 2.1387245e-06 7.1853852e-07 -1.5401745e-06 -0.0065509116 0 18751600 -0.0065509129 -0.0065509129 4.3075226e-07 2.096392e-06 7.0449276e-07 -1.508628e-06 -0.0065509129 0 18751700 -0.0065509142 -0.0065509142 4.2267297e-07 2.0552369e-06 6.9082976e-07 -1.4780477e-06 -0.0065509142 0 18751800 -0.0065509155 -0.0065509155 4.1478737e-07 2.0152212e-06 6.775376e-07 -1.4483966e-06 -0.0065509155 0 18751900 -0.0065509167 -0.0065509167 4.0709118e-07 1.9763079e-06 6.6460474e-07 -1.4196391e-06 -0.0065509167 0 18752000 -0.006550918 -0.006550918 3.9958014e-07 1.9384615e-06 6.5201999e-07 -1.3917411e-06 -0.006550918 0 18752100 -0.0065509192 -0.0065509192 3.9225005e-07 1.9016479e-06 6.3977259e-07 -1.3646703e-06 -0.0065509192 0 18752200 -0.0065509203 -0.0065509203 3.8509671e-07 1.8658338e-06 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-0.0065509385 0 18754100 -0.0065509394 -0.0065509394 2.7762586e-07 1.3387739e-06 4.5182253e-07 -9.5771885e-07 -0.0065509394 0 18754200 -0.0065509402 -0.0065509402 2.7322142e-07 1.3175174e-06 4.447017e-07 -9.4255484e-07 -0.0065509402 0 18754300 -0.0065509411 -0.0065509411 2.6892037e-07 1.2967781e-06 4.377527e-07 -9.2776965e-07 -0.0065509411 0 18754400 -0.0065509419 -0.0065509419 2.6472e-07 1.2765406e-06 4.309705e-07 -9.1335107e-07 -0.0065509419 0 18754500 -0.0065509427 -0.0065509427 2.6061765e-07 1.25679e-06 4.2435025e-07 -8.9928732e-07 -0.0065509427 0 18754600 -0.0065509435 -0.0065509435 2.5661073e-07 1.237512e-06 4.1788723e-07 -8.8556707e-07 -0.0065509435 0 18754700 -0.0065509443 -0.0065509443 2.5269671e-07 1.2186927e-06 4.1157688e-07 -8.7217945e-07 -0.0065509443 0 18754800 -0.0065509451 -0.0065509451 2.4887314e-07 1.2003186e-06 4.0541477e-07 -8.5911395e-07 -0.0065509451 0 18754900 -0.0065509459 -0.0065509459 2.4513761e-07 1.1823767e-06 3.9939666e-07 -8.4636051e-07 -0.0065509459 0 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-0.0065509532 -0.0065509532 2.1214047e-07 1.0241536e-06 3.4628677e-07 -7.3401897e-07 -0.0065509532 0 18756000 -0.0065509538 -0.0065509538 2.0923218e-07 1.0102193e-06 3.4160648e-07 -7.2412925e-07 -0.0065509538 0 18756100 -0.0065509545 -0.0065509545 2.063877e-07 9.9659046e-07 3.3702833e-07 -7.1445571e-07 -0.0065509545 0 18756196 -0.0065509552 -0.0065509552 2.0371544e-07 9.8378623e-07 3.3272682e-07 -7.0536672e-07 -0.0065509552 0 Loop time of 43.7508 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655073042594 -0.00655095515217 -0.00655095515878 Force two-norm initial, final = 3.79479e-05 2.571e-06 Force max component initial, final = 3.5573e-05 6.40491e-07 Final line search alpha, max atom move = 1 6.40491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1008 | 1.1008 | 1.1008 | 0.0 | 2.52 Output | 0.040032 | 0.040032 | 0.040032 | 0.0 | 0.09 Modify | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.07 Other | | 3.224 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18756196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18756196 -0.00654856 -0.00654856 0.0033150596 -0.0030007854 0.0016243165 0.011321648 -0.00654856 0 18756200 -0.0065485631 -0.0065485631 0.0018638963 -0.0028874459 0.00074947796 0.0077296568 -0.0065485631 0 18756300 -0.0065485723 -0.0065485723 1.2087074e-06 1.4618207e-06 5.5299223e-06 -3.3656209e-06 -0.0065485723 0 18756400 -0.006548578 -0.006548578 1.1817178e-06 7.2803786e-06 1.8468986e-06 -5.5821237e-06 -0.006548578 0 18756500 -0.0065485835 -0.0065485835 1.1620829e-06 7.090952e-06 1.7861836e-06 -5.3908868e-06 -0.0065485835 0 18756600 -0.0065485888 -0.0065485888 1.142266e-06 6.8946916e-06 1.7398987e-06 -5.2077923e-06 -0.0065485888 0 18756700 -0.0065485938 -0.0065485938 1.1223298e-06 6.7050632e-06 1.6950267e-06 -5.0331004e-06 -0.0065485938 0 18756800 -0.0065485986 -0.0065485986 1.1023307e-06 6.5218519e-06 1.651491e-06 -4.8663507e-06 -0.0065485986 0 18756900 -0.0065486032 -0.0065486032 1.0823192e-06 6.3448164e-06 1.6092532e-06 -4.7071119e-06 -0.0065486032 0 18757000 -0.0065486076 -0.0065486076 1.0623407e-06 6.1737251e-06 1.5682758e-06 -4.554979e-06 -0.0065486076 0 18757100 -0.0065486119 -0.0065486119 1.0424354e-06 6.008356e-06 1.528522e-06 -4.4095718e-06 -0.0065486119 0 18757200 -0.006548616 -0.006548616 1.0226396e-06 5.8484961e-06 1.4899559e-06 -4.2705333e-06 -0.006548616 0 18757300 -0.0065486199 -0.0065486199 1.0029851e-06 5.6939407e-06 1.4525423e-06 -4.1375278e-06 -0.0065486199 0 18757400 -0.0065486236 -0.0065486236 9.8350029e-07 5.5444939e-06 1.416247e-06 -4.01024e-06 -0.0065486236 0 18757500 -0.0065486272 -0.0065486272 9.6421015e-07 5.3999672e-06 1.3810363e-06 -3.8883731e-06 -0.0065486272 0 18757600 -0.0065486307 -0.0065486307 9.4513654e-07 5.2601801e-06 1.3468777e-06 -3.7716481e-06 -0.0065486307 0 18757700 -0.0065486341 -0.0065486341 9.2629857e-07 5.1249588e-06 1.3137393e-06 -3.6598024e-06 -0.0065486341 0 18757800 -0.0065486373 -0.0065486373 9.0771277e-07 4.9941368e-06 1.28159e-06 -3.5525886e-06 -0.0065486373 0 18757900 -0.0065486405 -0.0065486405 8.8939338e-07 4.8675542e-06 1.2503997e-06 -3.4497737e-06 -0.0065486405 0 18758000 -0.0065486435 -0.0065486435 8.7135251e-07 4.745057e-06 1.2201389e-06 -3.3511384e-06 -0.0065486435 0 18758100 -0.0065486464 -0.0065486464 8.5360037e-07 4.6264978e-06 1.190779e-06 -3.2564756e-06 -0.0065486464 0 18758200 -0.0065486492 -0.0065486492 8.3614544e-07 4.5117346e-06 1.1622921e-06 -3.1655904e-06 -0.0065486492 0 18758300 -0.006548652 -0.006548652 8.189946e-07 4.400631e-06 1.1346514e-06 -3.0782986e-06 -0.006548652 0 18758400 -0.0065486546 -0.0065486546 8.0215333e-07 4.2930562e-06 1.1078304e-06 -2.9944266e-06 -0.0065486546 0 18758500 -0.0065486572 -0.0065486572 7.8562581e-07 4.1888841e-06 1.0818036e-06 -2.9138103e-06 -0.0065486572 0 18758600 -0.0065486597 -0.0065486597 7.6941505e-07 4.0879936e-06 1.0565463e-06 -2.8362948e-06 -0.0065486597 0 18758700 -0.0065486621 -0.0065486621 7.5352303e-07 3.9902685e-06 1.0320344e-06 -2.7617337e-06 -0.0065486621 0 18758800 -0.0065486644 -0.0065486644 7.3795079e-07 3.8955967e-06 1.0082445e-06 -2.6899888e-06 -0.0065486644 0 18758900 -0.0065486667 -0.0065486667 7.2269848e-07 3.8038707e-06 9.8515395e-07 -2.6209292e-06 -0.0065486667 0 18759000 -0.0065486689 -0.0065486689 7.0776556e-07 3.7149869e-06 9.6274085e-07 -2.5544311e-06 -0.0065486689 0 18759100 -0.0065486711 -0.0065486711 6.9315078e-07 3.6288458e-06 9.4098387e-07 -2.4903773e-06 -0.0065486711 0 18759200 -0.0065486732 -0.0065486732 6.7885227e-07 3.5453516e-06 9.1986232e-07 -2.4286571e-06 -0.0065486732 0 18759300 -0.0065486752 -0.0065486752 6.6486765e-07 3.4644121e-06 8.9935619e-07 -2.3691653e-06 -0.0065486752 0 18759400 -0.0065486772 -0.0065486772 6.5119407e-07 3.3859386e-06 8.7944608e-07 -2.3118025e-06 -0.0065486772 0 18759500 -0.0065486791 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5.3069819e-07 2.719552e-06 7.0926667e-07 -1.8367241e-06 -0.0065486947 0 18760500 -0.0065486963 -0.0065486963 5.2016996e-07 2.6632182e-06 6.9479302e-07 -1.7975013e-06 -0.0065486963 0 18760600 -0.0065486978 -0.0065486978 5.0989794e-07 2.608512e-06 6.807251e-07 -1.7595433e-06 -0.0065486978 0 18760700 -0.0065486993 -0.0065486993 4.9987679e-07 2.5553792e-06 6.6705015e-07 -1.722799e-06 -0.0065486993 0 18760800 -0.0065487007 -0.0065487007 4.9010118e-07 2.5037675e-06 6.5375581e-07 -1.6872198e-06 -0.0065487007 0 18760900 -0.0065487022 -0.0065487022 4.8056577e-07 2.4536264e-06 6.4083018e-07 -1.6527593e-06 -0.0065487022 0 18761000 -0.0065487036 -0.0065487036 4.7126524e-07 2.4049073e-06 6.2826168e-07 -1.6193733e-06 -0.0065487036 0 18761100 -0.0065487049 -0.0065487049 4.6219429e-07 2.3575634e-06 6.1603914e-07 -1.5870197e-06 -0.0065487049 0 18761200 -0.0065487063 -0.0065487063 4.5334766e-07 2.3115496e-06 6.0415175e-07 -1.5556583e-06 -0.0065487063 0 18761300 -0.0065487076 -0.0065487076 4.4472011e-07 2.2668221e-06 5.9258904e-07 -1.5252508e-06 -0.0065487076 0 18761400 -0.0065487089 -0.0065487089 4.3630649e-07 2.2233392e-06 5.813409e-07 -1.4957606e-06 -0.0065487089 0 18761500 -0.0065487102 -0.0065487102 4.2810166e-07 2.1810602e-06 5.7039754e-07 -1.4671528e-06 -0.0065487102 0 18761600 -0.0065487115 -0.0065487115 4.2010059e-07 2.1399462e-06 5.597495e-07 -1.4393939e-06 -0.0065487115 0 18761700 -0.0065487127 -0.0065487127 4.1229828e-07 2.0999595e-06 5.4938761e-07 -1.4124522e-06 -0.0065487127 0 18761800 -0.0065487139 -0.0065487139 4.0468984e-07 2.0610637e-06 5.3930301e-07 -1.3862972e-06 -0.0065487139 0 18761900 -0.0065487151 -0.0065487151 3.9727043e-07 2.0232238e-06 5.2948714e-07 -1.3608996e-06 -0.0065487151 0 18762000 -0.0065487163 -0.0065487163 3.9003528e-07 1.9864059e-06 5.1993171e-07 -1.3362318e-06 -0.0065487163 0 18762100 -0.0065487175 -0.0065487175 3.8297974e-07 1.9505776e-06 5.106287e-07 -1.312267e-06 -0.0065487175 0 18762200 -0.0065487186 -0.0065487186 3.7609925e-07 1.9157072e-06 5.0157037e-07 -1.2889798e-06 -0.0065487186 0 18762300 -0.0065487198 -0.0065487198 3.6938926e-07 1.8817644e-06 4.9274918e-07 -1.2663458e-06 -0.0065487198 0 18762400 -0.0065487209 -0.0065487209 3.6284541e-07 1.8487199e-06 4.8415792e-07 -1.2443416e-06 -0.0065487209 0 18762500 -0.006548722 -0.006548722 3.5646335e-07 1.8165454e-06 4.7578953e-07 -1.2229449e-06 -0.006548722 0 18762600 -0.0065487231 -0.0065487231 3.5023889e-07 1.7852136e-06 4.6763724e-07 -1.2021341e-06 -0.0065487231 0 18762700 -0.0065487241 -0.0065487241 3.4416786e-07 1.754698e-06 4.596945e-07 -1.1818889e-06 -0.0065487241 0 18762800 -0.0065487252 -0.0065487252 3.3824624e-07 1.7249732e-06 4.5195493e-07 -1.1621895e-06 -0.0065487252 0 18762900 -0.0065487262 -0.0065487262 3.3247007e-07 1.6960147e-06 4.4441241e-07 -1.1430169e-06 -0.0065487262 0 18763000 -0.0065487272 -0.0065487272 3.2683549e-07 1.6677987e-06 4.3706097e-07 -1.1243532e-06 -0.0065487272 0 18763100 -0.0065487283 -0.0065487283 3.2133872e-07 1.6403022e-06 4.2989486e-07 -1.106181e-06 -0.0065487283 0 18763200 -0.0065487292 -0.0065487292 3.1597609e-07 1.6135032e-06 4.2290853e-07 -1.0884835e-06 -0.0065487292 0 18763300 -0.0065487302 -0.0065487302 3.10744e-07 1.5873802e-06 4.1609659e-07 -1.0712448e-06 -0.0065487302 0 18763400 -0.0065487312 -0.0065487312 3.0563895e-07 1.5619126e-06 4.0945383e-07 -1.0544495e-06 -0.0065487312 0 18763500 -0.0065487322 -0.0065487322 3.0065752e-07 1.5370803e-06 4.0297521e-07 -1.038083e-06 -0.0065487322 0 18763600 -0.0065487331 -0.0065487331 2.9579637e-07 1.5128642e-06 3.9665586e-07 -1.0221309e-06 -0.0065487331 0 18763700 -0.006548734 -0.006548734 2.9105227e-07 1.4892455e-06 3.9049106e-07 -1.0065798e-06 -0.006548734 0 18763800 -0.006548735 -0.006548735 2.8642204e-07 1.4662063e-06 3.8447624e-07 -9.9141641e-07 -0.006548735 0 18763900 -0.0065487359 -0.0065487359 2.8190261e-07 1.4437292e-06 3.7860698e-07 -9.7662831e-07 -0.0065487359 0 18764000 -0.0065487368 -0.0065487368 2.7749097e-07 1.4217973e-06 3.7287901e-07 -9.6220336e-07 -0.0065487368 0 18764100 -0.0065487377 -0.0065487377 2.7318419e-07 1.4003943e-06 3.6728819e-07 -9.4812992e-07 -0.0065487377 0 18764200 -0.0065487385 -0.0065487385 2.6897945e-07 1.3795046e-06 3.6183052e-07 -9.3439681e-07 -0.0065487385 0 18764300 -0.0065487394 -0.0065487394 2.6487396e-07 1.359113e-06 3.5650212e-07 -9.2099325e-07 -0.0065487394 0 18764400 -0.0065487403 -0.0065487403 2.6086502e-07 1.3392047e-06 3.5129924e-07 -9.0790889e-07 -0.0065487403 0 18764500 -0.0065487411 -0.0065487411 2.5695003e-07 1.3197656e-06 3.4621823e-07 -8.9513375e-07 -0.0065487411 0 18764600 -0.0065487419 -0.0065487419 2.5312644e-07 1.3007819e-06 3.4125561e-07 -8.8265821e-07 -0.0065487419 0 18764700 -0.0065487428 -0.0065487428 2.4939173e-07 1.2822403e-06 3.3640794e-07 -8.7047305e-07 -0.0065487428 0 18764800 -0.0065487436 -0.0065487436 2.4574354e-07 1.264128e-06 3.3167196e-07 -8.5856934e-07 -0.0065487436 0 18764900 -0.0065487444 -0.0065487444 2.4217949e-07 1.2464325e-06 3.2704445e-07 -8.4693848e-07 -0.0065487444 0 18765000 -0.0065487452 -0.0065487452 2.3869731e-07 1.2291418e-06 3.2252233e-07 -8.3557223e-07 -0.0065487452 0 18765100 -0.006548746 -0.006548746 2.3529479e-07 1.2122443e-06 3.1810262e-07 -8.2446258e-07 -0.006548746 0 18765200 -0.0065487468 -0.0065487468 2.3196976e-07 1.1957287e-06 3.1378242e-07 -8.1360186e-07 -0.0065487468 0 18765300 -0.0065487476 -0.0065487476 2.2872014e-07 1.1795841e-06 3.0955891e-07 -8.0298264e-07 -0.0065487476 0 18765400 -0.0065487483 -0.0065487483 2.2554387e-07 1.1638e-06 3.0542939e-07 -7.9259779e-07 -0.0065487483 0 18765500 -0.0065487491 -0.0065487491 2.22439e-07 1.1483662e-06 3.0139123e-07 -7.8244039e-07 -0.0065487491 0 18765600 -0.0065487498 -0.0065487498 2.194036e-07 1.1332727e-06 2.9744188e-07 -7.725038e-07 -0.0065487498 0 18765700 -0.0065487506 -0.0065487506 2.1643578e-07 1.1185101e-06 2.9357885e-07 -7.627816e-07 -0.0065487506 0 18765800 -0.0065487513 -0.0065487513 2.1353376e-07 1.1040691e-06 2.8979977e-07 -7.5326756e-07 -0.0065487513 0 18765900 -0.0065487521 -0.0065487521 2.1069574e-07 1.0899406e-06 2.8610232e-07 -7.4395573e-07 -0.0065487521 0 18766000 -0.0065487528 -0.0065487528 2.0792003e-07 1.0761161e-06 2.8248425e-07 -7.3484029e-07 -0.0065487528 0 18766100 -0.0065487535 -0.0065487535 2.0520495e-07 1.0625872e-06 2.789434e-07 -7.259157e-07 -0.0065487535 0 18766196 -0.0065487542 -0.0065487542 2.0265402e-07 1.0498698e-06 2.7561486e-07 -7.1752263e-07 -0.0065487542 0 Loop time of 43.7052 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654855996161 -0.00654875416959 -0.00654875417664 Force two-norm initial, final = 3.22557e-05 2.65537e-06 Force max component initial, final = 2.99308e-05 6.39468e-07 Final line search alpha, max atom move = 1 6.39468e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.272 | 39.272 | 39.272 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.344 | 1.344 | 1.344 | 0.0 | 3.08 Output | 0.023735 | 0.023735 | 0.023735 | 0.0 | 0.05 Modify | 0.027164 | 0.027164 | 0.027164 | 0.0 | 0.06 Other | | 3.038 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18766196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18766196 -0.0065465845 -0.0065465845 0.0030656867 -0.0019802156 0.0016363562 0.0095409196 -0.0065465845 0 18766200 -0.0065465867 -0.0065465867 0.0017244499 -0.002067262 0.00077349777 0.0064671139 -0.0065465867 0 18766300 -0.0065465931 -0.0065465931 1.1482492e-06 1.922732e-06 4.1903655e-06 -2.6683498e-06 -0.0065465931 0 18766400 -0.0065465972 -0.0065465972 1.1204237e-06 6.4447875e-06 1.3689658e-06 -4.4524823e-06 -0.0065465972 0 18766500 -0.0065466012 -0.0065466012 1.0983312e-06 6.2822068e-06 1.3244525e-06 -4.3116657e-06 -0.0065466012 0 18766600 -0.006546605 -0.006546605 1.0764435e-06 6.1147441e-06 1.2910553e-06 -4.1764691e-06 -0.006546605 0 18766700 -0.0065466087 -0.0065466087 1.0547895e-06 5.952829e-06 1.2586722e-06 -4.0471328e-06 -0.0065466087 0 18766800 -0.0065466122 -0.0065466122 1.0333928e-06 5.7962835e-06 1.2272458e-06 -3.9233509e-06 -0.0065466122 0 18766900 -0.0065466156 -0.0065466156 1.012274e-06 5.6449095e-06 1.1967484e-06 -3.8048359e-06 -0.0065466156 0 18767000 -0.0065466189 -0.0065466189 9.9145077e-07 5.4985168e-06 1.1671529e-06 -3.6913174e-06 -0.0065466189 0 18767100 -0.0065466221 -0.0065466221 9.7093824e-07 5.3569226e-06 1.138433e-06 -3.5825409e-06 -0.0065466221 0 18767200 -0.0065466251 -0.0065466251 9.5074925e-07 5.2199515e-06 1.1105629e-06 -3.4782667e-06 -0.0065466251 0 18767300 -0.0065466281 -0.0065466281 9.3089452e-07 5.0874351e-06 1.0835174e-06 -3.3782689e-06 -0.0065466281 0 18767400 -0.0065466309 -0.0065466309 9.1138287e-07 4.9592114e-06 1.0572719e-06 -3.2823347e-06 -0.0065466309 0 18767500 -0.0065466337 -0.0065466337 8.9222139e-07 4.8351252e-06 1.0318023e-06 -3.1902634e-06 -0.0065466337 0 18767600 -0.0065466363 -0.0065466363 8.7341558e-07 4.7150269e-06 1.0070855e-06 -3.1018657e-06 -0.0065466363 0 18767700 -0.0065466389 -0.0065466389 8.549696e-07 4.5987733e-06 9.8309855e-07 -3.0169631e-06 -0.0065466389 0 18767800 -0.0065466414 -0.0065466414 8.3688624e-07 4.4862264e-06 9.5981932e-07 -2.935387e-06 -0.0065466414 0 18767900 -0.0065466438 -0.0065466438 8.1916723e-07 4.3772536e-06 9.3722624e-07 -2.8569781e-06 -0.0065466438 0 18768000 -0.0065466462 -0.0065466462 8.0181323e-07 4.2717275e-06 9.1529834e-07 -2.7815862e-06 -0.0065466462 0 18768100 -0.0065466485 -0.0065466485 7.8482397e-07 4.1695257e-06 8.940152e-07 -2.709069e-06 -0.0065466485 0 18768200 -0.0065466507 -0.0065466507 7.6819841e-07 4.0705304e-06 8.7335699e-07 -2.6392922e-06 -0.0065466507 0 18768300 -0.0065466529 -0.0065466529 7.5193468e-07 3.9746284e-06 8.5330443e-07 -2.5721288e-06 -0.0065466529 0 18768400 -0.006546655 -0.006546655 7.3603036e-07 3.8817107e-06 8.338388e-07 -2.5074584e-06 -0.006546655 0 18768500 -0.006546657 -0.006546657 7.2048239e-07 3.7916726e-06 8.1494191e-07 -2.4451674e-06 -0.006546657 0 18768600 -0.006546659 -0.006546659 7.0528723e-07 3.7044133e-06 7.9659613e-07 -2.3851478e-06 -0.006546659 0 18768700 -0.006546661 -0.006546661 6.9044087e-07 3.6198359e-06 7.7878431e-07 -2.3272976e-06 -0.006546661 0 18768800 -0.0065466629 -0.0065466629 6.7593892e-07 3.5378471e-06 7.6148983e-07 -2.2715201e-06 -0.0065466629 0 18768900 -0.0065466648 -0.0065466648 6.6177666e-07 3.458357e-06 7.4469657e-07 -2.2177236e-06 -0.0065466648 0 18769000 -0.0065466666 -0.0065466666 6.4794905e-07 3.3812794e-06 7.2838889e-07 -2.1658211e-06 -0.0065466666 0 18769100 -0.0065466683 -0.0065466683 6.3445084e-07 3.306531e-06 7.1255162e-07 -2.11573e-06 -0.0065466683 0 18769200 -0.0065466701 -0.0065466701 6.2127655e-07 3.2340317e-06 6.9717006e-07 -2.0673721e-06 -0.0065466701 0 18769300 -0.0065466718 -0.0065466718 6.0842052e-07 3.1637046e-06 6.8222997e-07 -2.020673e-06 -0.0065466718 0 18769400 -0.0065466734 -0.0065466734 5.9587694e-07 3.0954754e-06 6.6771752e-07 -1.9755621e-06 -0.0065466734 0 18769500 -0.006546675 -0.006546675 5.8363991e-07 3.0292726e-06 6.5361934e-07 -1.9319723e-06 -0.006546675 0 18769600 -0.0065466766 -0.0065466766 5.7170343e-07 2.9650275e-06 6.3992247e-07 -1.8898397e-06 -0.0065466766 0 18769700 -0.0065466782 -0.0065466782 5.6006143e-07 2.9026738e-06 6.2661434e-07 -1.8491038e-06 -0.0065466782 0 18769800 -0.0065466797 -0.0065466797 5.4870782e-07 2.8421475e-06 6.1368278e-07 -1.8097069e-06 -0.0065466797 0 18769900 -0.0065466812 -0.0065466812 5.3763645e-07 2.7833873e-06 6.0111603e-07 -1.771594e-06 -0.0065466812 0 18770000 -0.0065466827 -0.0065466827 5.2684119e-07 2.7263339e-06 5.8890265e-07 -1.734713e-06 -0.0065466827 0 18770100 -0.0065466841 -0.0065466841 5.1631592e-07 2.6709301e-06 5.7703161e-07 -1.699014e-06 -0.0065466841 0 18770200 -0.0065466855 -0.0065466855 5.0605452e-07 2.617121e-06 5.6549222e-07 -1.6644497e-06 -0.0065466855 0 18770300 -0.0065466869 -0.0065466869 4.9605092e-07 2.5648535e-06 5.5427411e-07 -1.6309749e-06 -0.0065466869 0 18770400 -0.0065466883 -0.0065466883 4.8629911e-07 2.5140766e-06 5.4336727e-07 -1.5985466e-06 -0.0065466883 0 18770500 -0.0065466896 -0.0065466896 4.7679311e-07 2.464741e-06 5.3276199e-07 -1.5671236e-06 -0.0065466896 0 18770600 -0.006546691 -0.006546691 4.6752702e-07 2.4167992e-06 5.2244887e-07 -1.536667e-06 -0.006546691 0 18770700 -0.0065466923 -0.0065466923 4.5849498e-07 2.3702054e-06 5.1241883e-07 -1.5071392e-06 -0.0065466923 0 18770800 -0.0065466935 -0.0065466935 4.4969127e-07 2.3249154e-06 5.0266307e-07 -1.4785047e-06 -0.0065466935 0 18770900 -0.0065466948 -0.0065466948 4.4111019e-07 2.2808869e-06 4.9317309e-07 -1.4507294e-06 -0.0065466948 0 18771000 -0.006546696 -0.006546696 4.3274615e-07 2.2380785e-06 4.8394062e-07 -1.4237807e-06 -0.006546696 0 18771100 -0.0065466973 -0.0065466973 4.2459368e-07 2.1964509e-06 4.7495772e-07 -1.3976276e-06 -0.0065466973 0 18771200 -0.0065466985 -0.0065466985 4.1664736e-07 2.1559658e-06 4.6621666e-07 -1.3722404e-06 -0.0065466985 0 18771300 -0.0065466996 -0.0065466996 4.0890189e-07 2.1165864e-06 4.5770998e-07 -1.3475907e-06 -0.0065466996 0 18771400 -0.0065467008 -0.0065467008 4.0135208e-07 2.0782771e-06 4.4943046e-07 -1.3236514e-06 -0.0065467008 0 18771500 -0.006546702 -0.006546702 3.9399281e-07 2.0410037e-06 4.413711e-07 -1.3003964e-06 -0.006546702 0 18771600 -0.0065467031 -0.0065467031 3.8681912e-07 2.0047331e-06 4.3352515e-07 -1.2778009e-06 -0.0065467031 0 18771700 -0.0065467042 -0.0065467042 3.7982609e-07 1.9694333e-06 4.2588606e-07 -1.2558411e-06 -0.0065467042 0 18771800 -0.0065467053 -0.0065467053 3.7300894e-07 1.9350736e-06 4.184475e-07 -1.2344943e-06 -0.0065467053 0 18771900 -0.0065467064 -0.0065467064 3.66363e-07 1.9016242e-06 4.1120336e-07 -1.2137385e-06 -0.0065467064 0 18772000 -0.0065467075 -0.0065467075 3.5988369e-07 1.8690564e-06 4.0414769e-07 -1.193553e-06 -0.0065467075 0 18772100 -0.0065467085 -0.0065467085 3.5356653e-07 1.8373425e-06 3.9727478e-07 -1.1739177e-06 -0.0065467085 0 18772200 -0.0065467096 -0.0065467096 3.4740718e-07 1.8064558e-06 3.9057906e-07 -1.1548133e-06 -0.0065467096 0 18772300 -0.0065467106 -0.0065467106 3.4140137e-07 1.7763704e-06 3.8405518e-07 -1.1362215e-06 -0.0065467106 0 18772400 -0.0065467116 -0.0065467116 3.3554493e-07 1.7470614e-06 3.7769794e-07 -1.1181246e-06 -0.0065467116 0 18772500 -0.0065467127 -0.0065467127 3.2983381e-07 1.7185048e-06 3.7150231e-07 -1.1005056e-06 -0.0065467127 0 18772600 -0.0065467137 -0.0065467137 3.2426407e-07 1.6906772e-06 3.6546344e-07 -1.0833484e-06 -0.0065467137 0 18772700 -0.0065467146 -0.0065467146 3.1883185e-07 1.6635561e-06 3.5957661e-07 -1.0666372e-06 -0.0065467146 0 18772800 -0.0065467156 -0.0065467156 3.1353339e-07 1.6371201e-06 3.5383728e-07 -1.0503572e-06 -0.0065467156 0 18772900 -0.0065467166 -0.0065467166 3.0836503e-07 1.6113479e-06 3.4824103e-07 -1.0344938e-06 -0.0065467166 0 18773000 -0.0065467175 -0.0065467175 3.0332322e-07 1.5862194e-06 3.4278362e-07 -1.0190334e-06 -0.0065467175 0 18773100 -0.0065467185 -0.0065467185 2.9840447e-07 1.561715e-06 3.3746089e-07 -1.0039625e-06 -0.0065467185 0 18773200 -0.0065467194 -0.0065467194 2.9360541e-07 1.5378159e-06 3.3226888e-07 -9.8926856e-07 -0.0065467194 0 18773300 -0.0065467203 -0.0065467203 2.8892275e-07 1.5145037e-06 3.2720371e-07 -9.7493917e-07 -0.0065467203 0 18773400 -0.0065467212 -0.0065467212 2.8435329e-07 1.4917608e-06 3.2226163e-07 -9.6096256e-07 -0.0065467212 0 18773500 -0.0065467221 -0.0065467221 2.7989394e-07 1.4695701e-06 3.1743906e-07 -9.4732739e-07 -0.0065467221 0 18773600 -0.006546723 -0.006546723 2.7554163e-07 1.4479152e-06 3.1273244e-07 -9.3402272e-07 -0.006546723 0 18773700 -0.0065467239 -0.0065467239 2.7129345e-07 1.42678e-06 3.0813844e-07 -9.2103808e-07 -0.0065467239 0 18773800 -0.0065467248 -0.0065467248 2.6714653e-07 1.4061492e-06 3.0365373e-07 -9.0836334e-07 -0.0065467248 0 18773900 -0.0065467256 -0.0065467256 2.6309807e-07 1.3860079e-06 2.9927514e-07 -8.959888e-07 -0.0065467256 0 18774000 -0.0065467265 -0.0065467265 2.5914537e-07 1.3663415e-06 2.9499961e-07 -8.8390506e-07 -0.0065467265 0 18774100 -0.0065467273 -0.0065467273 2.552858e-07 1.3471363e-06 2.9082416e-07 -8.721031e-07 -0.0065467273 0 18774200 -0.0065467282 -0.0065467282 2.515168e-07 1.3283787e-06 2.867459e-07 -8.6057424e-07 -0.0065467282 0 18774300 -0.006546729 -0.006546729 2.478359e-07 1.3100557e-06 2.8276204e-07 -8.493101e-07 -0.006546729 0 18774400 -0.0065467298 -0.0065467298 2.4424065e-07 1.2921547e-06 2.7886987e-07 -8.3830262e-07 -0.0065467298 0 18774500 -0.0065467306 -0.0065467306 2.4072873e-07 1.2746634e-06 2.7506679e-07 -8.2754403e-07 -0.0065467306 0 18774600 -0.0065467314 -0.0065467314 2.3729786e-07 1.2575701e-06 2.7135025e-07 -8.170268e-07 -0.0065467314 0 18774700 -0.0065467322 -0.0065467322 2.3394581e-07 1.2408634e-06 2.6771781e-07 -8.0674375e-07 -0.0065467322 0 18774800 -0.006546733 -0.006546733 2.3067044e-07 1.2245321e-06 2.6416709e-07 -7.9668786e-07 -0.006546733 0 18774900 -0.0065467338 -0.0065467338 2.2746966e-07 1.2085656e-06 2.6069577e-07 -7.8685243e-07 -0.0065467338 0 18775000 -0.0065467346 -0.0065467346 2.2434142e-07 1.1929536e-06 2.5730163e-07 -7.7723098e-07 -0.0065467346 0 18775100 -0.0065467353 -0.0065467353 2.2128377e-07 1.177686e-06 2.5398252e-07 -7.6781723e-07 -0.0065467353 0 18775200 -0.0065467361 -0.0065467361 2.1829479e-07 1.1627532e-06 2.5073634e-07 -7.5860514e-07 -0.0065467361 0 18775300 -0.0065467368 -0.0065467368 2.153726e-07 1.1481456e-06 2.4756107e-07 -7.495889e-07 -0.0065467368 0 18775400 -0.0065467376 -0.0065467376 2.1251542e-07 1.1338544e-06 2.4445474e-07 -7.4076286e-07 -0.0065467376 0 18775500 -0.0065467383 -0.0065467383 2.0972147e-07 1.1198705e-06 2.4141544e-07 -7.3212157e-07 -0.0065467383 0 18775600 -0.0065467391 -0.0065467391 2.0698907e-07 1.1061856e-06 2.3844133e-07 -7.2365979e-07 -0.0065467391 0 18775700 -0.0065467398 -0.0065467398 2.0431655e-07 1.0927915e-06 2.3553065e-07 -7.1537246e-07 -0.0065467398 0 18775800 -0.0065467405 -0.0065467405 2.017023e-07 1.0796799e-06 2.3268163e-07 -7.0725466e-07 -0.0065467405 0 18775900 -0.0065467412 -0.0065467412 1.9914478e-07 1.0668434e-06 2.2989262e-07 -6.9930166e-07 -0.0065467412 0 18776000 -0.0065467419 -0.0065467419 1.9664245e-07 1.0542743e-06 2.2716197e-07 -6.9150887e-07 -0.0065467419 0 18776100 -0.0065467426 -0.0065467426 1.9419386e-07 1.0419653e-06 2.2448814e-07 -6.8387188e-07 -0.0065467426 0 18776196 -0.0065467433 -0.0065467433 1.9189243e-07 1.030387e-06 2.2197326e-07 -6.7668297e-07 -0.0065467433 0 Loop time of 43.6362 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654658450725 -0.00654674329349 -0.00654674330043 Force two-norm initial, final = 2.69757e-05 2.63366e-06 Force max component initial, final = 2.52291e-05 6.08065e-07 Final line search alpha, max atom move = 1 6.08065e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.17 | 39.17 | 39.17 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1929 | 1.1929 | 1.1929 | 0.0 | 2.73 Output | 0.0034351 | 0.0034351 | 0.0034351 | 0.0 | 0.01 Modify | 0.010759 | 0.010759 | 0.010759 | 0.0 | 0.02 Other | | 3.259 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18776196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18776196 -0.0065452088 -0.0065452088 0.002192924 -0.00099311432 0.00086726931 0.006704617 -0.0065452088 0 18776200 -0.0065452099 -0.0065452099 0.001234304 -0.001146882 0.00031044206 0.004539352 -0.0065452099 0 18776300 -0.0065452135 -0.0065452135 9.4281923e-07 2.4537886e-06 2.1626175e-06 -1.7879484e-06 -0.0065452135 0 18776400 -0.006545216 -0.006545216 9.1880549e-07 4.8706679e-06 9.4192575e-07 -3.0561771e-06 -0.006545216 0 18776500 -0.0065452184 -0.0065452184 8.9891167e-07 4.7523704e-06 9.1426665e-07 -2.9699021e-06 -0.0065452184 0 18776600 -0.0065452207 -0.0065452207 8.7940755e-07 4.6326754e-06 8.9222543e-07 -2.8866782e-06 -0.0065452207 0 18776700 -0.006545223 -0.006545223 8.6029696e-07 4.5168216e-06 8.7084581e-07 -2.8067766e-06 -0.006545223 0 18776800 -0.0065452252 -0.0065452252 8.4158111e-07 4.4046855e-06 8.5009407e-07 -2.7300363e-06 -0.0065452252 0 18776900 -0.0065452273 -0.0065452273 8.2326015e-07 4.2961343e-06 8.2995147e-07 -2.6563054e-06 -0.0065452273 0 18777000 -0.0065452294 -0.0065452294 8.0533326e-07 4.1910404e-06 8.103998e-07 -2.5854404e-06 -0.0065452294 0 18777100 -0.0065452314 -0.0065452314 7.877988e-07 4.0892809e-06 7.9142131e-07 -2.5173058e-06 -0.0065452314 0 18777200 -0.0065452333 -0.0065452333 7.706544e-07 3.9907379e-06 7.7299873e-07 -2.4517734e-06 -0.0065452333 0 18777300 -0.0065452352 -0.0065452352 7.5389698e-07 3.8952977e-06 7.5511522e-07 -2.388722e-06 -0.0065452352 0 18777400 -0.006545237 -0.006545237 7.3752292e-07 3.8028512e-06 7.3775443e-07 -2.3280368e-06 -0.006545237 0 18777500 -0.0065452388 -0.0065452388 7.2152806e-07 3.7132932e-06 7.2090044e-07 -2.2696094e-06 -0.0065452388 0 18777600 -0.0065452406 -0.0065452406 7.059078e-07 3.6265227e-06 7.0453776e-07 -2.213337e-06 -0.0065452406 0 18777700 -0.0065452423 -0.0065452423 6.9065711e-07 3.5424423e-06 6.8865136e-07 -2.1591223e-06 -0.0065452423 0 18777800 -0.0065452439 -0.0065452439 6.757707e-07 3.4609584e-06 6.7322662e-07 -2.1068729e-06 -0.0065452439 0 18777900 -0.0065452456 -0.0065452456 6.6124291e-07 3.3819809e-06 6.5824936e-07 -2.0565016e-06 -0.0065452456 0 18778000 -0.0065452472 -0.0065452472 6.4706786e-07 3.3054231e-06 6.4370579e-07 -2.0079253e-06 -0.0065452472 0 18778100 -0.0065452487 -0.0065452487 6.3323949e-07 3.2312014e-06 6.2958253e-07 -1.9610654e-06 -0.0065452487 0 18778200 -0.0065452502 -0.0065452502 6.1975154e-07 3.1592354e-06 6.1586658e-07 -1.9158474e-06 -0.0065452502 0 18778300 -0.0065452517 -0.0065452517 6.0659761e-07 3.0894478e-06 6.0254536e-07 -1.8722003e-06 -0.0065452517 0 18778400 -0.0065452532 -0.0065452532 5.9377121e-07 3.0217639e-06 5.8960662e-07 -1.8300569e-06 -0.0065452532 0 18778500 -0.0065452546 -0.0065452546 5.8126577e-07 2.956112e-06 5.7703854e-07 -1.7893532e-06 -0.0065452546 0 18778600 -0.006545256 -0.006545256 5.6907465e-07 2.8924229e-06 5.648296e-07 -1.7500285e-06 -0.006545256 0 18778700 -0.0065452573 -0.0065452573 5.5719117e-07 2.8306299e-06 5.5296864e-07 -1.7120251e-06 -0.0065452573 0 18778800 -0.0065452587 -0.0065452587 5.4560868e-07 2.7706691e-06 5.4144488e-07 -1.6752879e-06 -0.0065452587 0 18778900 -0.00654526 -0.00654526 5.3432047e-07 2.7124784e-06 5.3024783e-07 -1.6397648e-06 -0.00654526 0 18779000 -0.0065452613 -0.0065452613 5.233199e-07 2.6559983e-06 5.1936735e-07 -1.605406e-06 -0.0065452613 0 18779100 -0.0065452625 -0.0065452625 5.1260033e-07 2.6011715e-06 5.087936e-07 -1.5721641e-06 -0.0065452625 0 18779200 -0.0065452638 -0.0065452638 5.0215519e-07 2.5479426e-06 4.9851704e-07 -1.5399941e-06 -0.0065452638 0 18779300 -0.006545265 -0.006545265 4.9197794e-07 2.4962582e-06 4.8852845e-07 -1.5088529e-06 -0.006545265 0 18779400 -0.0065452662 -0.0065452662 4.8206212e-07 2.4460671e-06 4.7881889e-07 -1.4786996e-06 -0.0065452662 0 18779500 -0.0065452674 -0.0065452674 4.7240135e-07 2.3973196e-06 4.6937969e-07 -1.4494952e-06 -0.0065452674 0 18779600 -0.0065452686 -0.0065452686 4.6298933e-07 2.3499679e-06 4.6020246e-07 -1.4212024e-06 -0.0065452686 0 18779700 -0.0065452697 -0.0065452697 4.5381984e-07 2.3039662e-06 4.5127909e-07 -1.3937857e-06 -0.0065452697 0 18779800 -0.0065452708 -0.0065452708 4.4488675e-07 2.2592698e-06 4.426017e-07 -1.3672112e-06 -0.0065452708 0 18779900 -0.006545272 -0.006545272 4.3618406e-07 2.215836e-06 4.3416268e-07 -1.3414465e-06 -0.006545272 0 18780000 -0.0065452731 -0.0065452731 4.2770583e-07 2.1736235e-06 4.2595467e-07 -1.3164607e-06 -0.0065452731 0 18780100 -0.0065452741 -0.0065452741 4.1944626e-07 2.1325925e-06 4.1797051e-07 -1.2922243e-06 -0.0065452741 0 18780200 -0.0065452752 -0.0065452752 4.1139963e-07 2.0927046e-06 4.1020329e-07 -1.268709e-06 -0.0065452752 0 18780300 -0.0065452763 -0.0065452763 4.0356036e-07 2.0539226e-06 4.0264634e-07 -1.2458879e-06 -0.0065452763 0 18780400 -0.0065452773 -0.0065452773 3.9592297e-07 2.0162109e-06 3.9529317e-07 -1.2237352e-06 -0.0065452773 0 18780500 -0.0065452783 -0.0065452783 3.8848209e-07 1.979535e-06 3.8813752e-07 -1.2022262e-06 -0.0065452783 0 18780600 -0.0065452793 -0.0065452793 3.8123247e-07 1.9438614e-06 3.8117331e-07 -1.1813373e-06 -0.0065452793 0 18780700 -0.0065452803 -0.0065452803 3.7416898e-07 1.9091582e-06 3.7439468e-07 -1.161046e-06 -0.0065452803 0 18780800 -0.0065452813 -0.0065452813 3.6728658e-07 1.8753944e-06 3.6779594e-07 -1.1413306e-06 -0.0065452813 0 18780900 -0.0065452823 -0.0065452823 3.6058038e-07 1.8425399e-06 3.613716e-07 -1.1221704e-06 -0.0065452823 0 18781000 -0.0065452832 -0.0065452832 3.540456e-07 1.810566e-06 3.5511633e-07 -1.1035455e-06 -0.0065452832 0 18781100 -0.0065452842 -0.0065452842 3.4767754e-07 1.7794447e-06 3.4902497e-07 -1.0854371e-06 -0.0065452842 0 18781200 -0.0065452851 -0.0065452851 3.4147164e-07 1.7491491e-06 3.4309255e-07 -1.0678268e-06 -0.0065452851 0 18781300 -0.006545286 -0.006545286 3.3542347e-07 1.7196533e-06 3.3731423e-07 -1.0506972e-06 -0.006545286 0 18781400 -0.006545287 -0.006545287 3.2952867e-07 1.6909322e-06 3.3168534e-07 -1.0340315e-06 -0.006545287 0 18781500 -0.0065452879 -0.0065452879 3.2378302e-07 1.6629615e-06 3.2620137e-07 -1.0178138e-06 -0.0065452879 0 18781600 -0.0065452888 -0.0065452888 3.1818239e-07 1.6357178e-06 3.2085793e-07 -1.0020286e-06 -0.0065452888 0 18781700 -0.0065452896 -0.0065452896 3.1272277e-07 1.6091785e-06 3.1565081e-07 -9.8666102e-07 -0.0065452896 0 18781800 -0.0065452905 -0.0065452905 3.0740026e-07 1.5833219e-06 3.1057589e-07 -9.7169703e-07 -0.0065452905 0 18781900 -0.0065452914 -0.0065452914 3.0221103e-07 1.5581268e-06 3.0562922e-07 -9.5712291e-07 -0.0065452914 0 18782000 -0.0065452922 -0.0065452922 2.9715138e-07 1.5335728e-06 3.0080695e-07 -9.4292561e-07 -0.0065452922 0 18782100 -0.0065452931 -0.0065452931 2.9221772e-07 1.5096403e-06 2.9610537e-07 -9.2909254e-07 -0.0065452931 0 18782200 -0.0065452939 -0.0065452939 2.8740653e-07 1.4863103e-06 2.915209e-07 -9.1561162e-07 -0.0065452939 0 18782300 -0.0065452948 -0.0065452948 2.8271439e-07 1.4635644e-06 2.8705003e-07 -9.0247126e-07 -0.0065452948 0 18782400 -0.0065452956 -0.0065452956 2.7813797e-07 1.4413848e-06 2.826894e-07 -8.8966029e-07 -0.0065452956 0 18782500 -0.0065452964 -0.0065452964 2.7367407e-07 1.4197544e-06 2.7843577e-07 -8.7716797e-07 -0.0065452964 0 18782600 -0.0065452972 -0.0065452972 2.6931953e-07 1.3986566e-06 2.7428597e-07 -8.6498399e-07 -0.0065452972 0 18782700 -0.006545298 -0.006545298 2.650713e-07 1.3780754e-06 2.7023693e-07 -8.5309843e-07 -0.006545298 0 18782800 -0.0065452988 -0.0065452988 2.6092642e-07 1.3579953e-06 2.6628571e-07 -8.415017e-07 -0.0065452988 0 18782900 -0.0065452996 -0.0065452996 2.5688201e-07 1.3384012e-06 2.6242946e-07 -8.3018467e-07 -0.0065452996 0 18783000 -0.0065453004 -0.0065453004 2.5293525e-07 1.3192788e-06 2.5866538e-07 -8.1913843e-07 -0.0065453004 0 18783100 -0.0065453011 -0.0065453011 2.4908344e-07 1.300614e-06 2.5499081e-07 -8.0835449e-07 -0.0065453011 0 18783200 -0.0065453019 -0.0065453019 2.4532392e-07 1.2823933e-06 2.5140313e-07 -7.9782465e-07 -0.0065453019 0 18783300 -0.0065453026 -0.0065453026 2.4165413e-07 1.2646035e-06 2.4789984e-07 -7.8754101e-07 -0.0065453026 0 18783400 -0.0065453034 -0.0065453034 2.3807156e-07 1.2472321e-06 2.444785e-07 -7.7749594e-07 -0.0065453034 0 18783500 -0.0065453041 -0.0065453041 2.345738e-07 1.2302668e-06 2.4113675e-07 -7.6768211e-07 -0.0065453041 0 18783600 -0.0065453049 -0.0065453049 2.3115849e-07 1.2136956e-06 2.3787232e-07 -7.5809246e-07 -0.0065453049 0 18783700 -0.0065453056 -0.0065453056 2.2782335e-07 1.1975072e-06 2.3468297e-07 -7.4872016e-07 -0.0065453056 0 18783800 -0.0065453063 -0.0065453063 2.2456614e-07 1.1816905e-06 2.3156659e-07 -7.3955865e-07 -0.0065453063 0 18783900 -0.006545307 -0.006545307 2.2138473e-07 1.1662347e-06 2.2852107e-07 -7.3060159e-07 -0.006545307 0 18784000 -0.0065453078 -0.0065453078 2.1827701e-07 1.1511295e-06 2.2554444e-07 -7.2184288e-07 -0.0065453078 0 18784100 -0.0065453085 -0.0065453085 2.1524095e-07 1.1363647e-06 2.2263473e-07 -7.1327661e-07 -0.0065453085 0 18784200 -0.0065453092 -0.0065453092 2.1227458e-07 1.1219308e-06 2.1979006e-07 -7.048971e-07 -0.0065453092 0 18784300 -0.0065453099 -0.0065453099 2.0937598e-07 1.1078182e-06 2.170086e-07 -6.9669885e-07 -0.0065453099 0 18784400 -0.0065453105 -0.0065453105 2.065433e-07 1.0940179e-06 2.1428859e-07 -6.8867657e-07 -0.0065453105 0 18784500 -0.0065453112 -0.0065453112 2.0377472e-07 1.080521e-06 2.1162832e-07 -6.8082515e-07 -0.0065453112 0 18784600 -0.0065453119 -0.0065453119 2.010685e-07 1.067319e-06 2.0902611e-07 -6.7313964e-07 -0.0065453119 0 18784700 -0.0065453126 -0.0065453126 1.9842292e-07 1.0544037e-06 2.0648036e-07 -6.6561529e-07 -0.0065453126 0 18784800 -0.0065453132 -0.0065453132 1.9583635e-07 1.041767e-06 2.0398952e-07 -6.5824748e-07 -0.0065453132 0 18784900 -0.0065453139 -0.0065453139 1.9330717e-07 1.0294012e-06 2.0155208e-07 -6.5103177e-07 -0.0065453139 0 18785000 -0.0065453146 -0.0065453146 1.9083383e-07 1.0172988e-06 1.9916656e-07 -6.4396384e-07 -0.0065453146 0 18785100 -0.0065453152 -0.0065453152 1.8841483e-07 1.0054525e-06 1.9683156e-07 -6.3703955e-07 -0.0065453152 0 18785200 -0.0065453159 -0.0065453159 1.8604868e-07 9.9385523e-07 1.9454569e-07 -6.3025488e-07 -0.0065453159 0 18785300 -0.0065453165 -0.0065453165 1.8373397e-07 9.8250025e-07 1.9230762e-07 -6.2360596e-07 -0.0065453165 0 18785400 -0.0065453171 -0.0065453171 1.8146932e-07 9.7138091e-07 1.9011607e-07 -6.1708902e-07 -0.0065453171 0 18785500 -0.0065453178 -0.0065453178 1.7925338e-07 9.6049081e-07 1.8796977e-07 -6.1070044e-07 -0.0065453178 0 18785600 -0.0065453184 -0.0065453184 1.7708485e-07 9.4982376e-07 1.8586752e-07 -6.0443672e-07 -0.0065453184 0 18785700 -0.006545319 -0.006545319 1.7496248e-07 9.3937374e-07 1.8380814e-07 -5.9829444e-07 -0.006545319 0 18785800 -0.0065453197 -0.0065453197 1.7288502e-07 9.2913493e-07 1.8179048e-07 -5.9227035e-07 -0.0065453197 0 18785900 -0.0065453203 -0.0065453203 1.7085129e-07 9.1910167e-07 1.7981344e-07 -5.8636125e-07 -0.0065453203 0 18786000 -0.0065453209 -0.0065453209 1.6886014e-07 9.0926852e-07 1.7787595e-07 -5.8056407e-07 -0.0065453209 0 18786100 -0.0065453215 -0.0065453215 1.6691043e-07 8.9963015e-07 1.7597696e-07 -5.7487582e-07 -0.0065453215 0 18786196 -0.0065453221 -0.0065453221 1.650767e-07 8.9055579e-07 1.7418923e-07 -5.6951494e-07 -0.0065453221 0 Loop time of 43.6918 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654520884589 -0.00654532205405 -0.00654532206005 Force two-norm initial, final = 1.87984e-05 2.44935e-06 Force max component initial, final = 1.7733e-05 5.333e-07 Final line search alpha, max atom move = 1 5.333e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.537 | 39.537 | 39.537 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88537 | 0.88537 | 0.88537 | 0.0 | 2.03 Output | 0.003418 | 0.003418 | 0.003418 | 0.0 | 0.01 Modify | 0.071979 | 0.071979 | 0.071979 | 0.0 | 0.16 Other | | 3.194 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18786196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18786196 -0.0065446436 -0.0065446436 0.00097143444 -0.0007345411 0.00045875666 0.0031900877 -0.0065446436 0 18786200 -0.0065446439 -0.0065446439 0.00054720099 -0.00073374993 0.00020292521 0.0021724277 -0.0065446439 0 18786300 -0.0065446453 -0.0065446453 5.9877535e-07 1.3791708e-06 1.4462556e-06 -1.0291004e-06 -0.0065446453 0 18786400 -0.0065446465 -0.0065446465 5.8409143e-07 2.8680813e-06 5.3305636e-07 -1.6488633e-06 -0.0065446465 0 18786500 -0.0065446476 -0.0065446476 5.7114549e-07 2.8056131e-06 5.178319e-07 -1.6100085e-06 -0.0065446476 0 18786600 -0.0065446488 -0.0065446488 5.5852925e-07 2.7416673e-06 5.0627161e-07 -1.5723512e-06 -0.0065446488 0 18786700 -0.0065446499 -0.0065446499 5.4623749e-07 2.679676e-06 4.9505798e-07 -1.5360215e-06 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1.2471367e-07 -4.2300429e-07 -0.0065447094 0 18795900 -0.0065447098 -0.0065447098 1.2461523e-07 6.6980036e-07 1.2356432e-07 -4.19519e-07 -0.0065447098 0 18796000 -0.0065447103 -0.0065447103 1.233671e-07 6.6375809e-07 1.2243631e-07 -4.160931e-07 -0.0065447103 0 18796100 -0.0065447107 -0.0065447107 1.2214345e-07 6.5782637e-07 1.2132908e-07 -4.127251e-07 -0.0065447107 0 18796196 -0.0065447111 -0.0065447111 1.2099119e-07 6.522333e-07 1.2028523e-07 -4.0954496e-07 -0.0065447111 0 Loop time of 43.5418 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654464362269 -0.00654471112946 -0.00654471113387 Force two-norm initial, final = 9.41815e-06 2.10038e-06 Force max component initial, final = 8.43882e-06 4.18978e-07 Final line search alpha, max atom move = 1 4.18978e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.935 | 38.935 | 38.935 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2627 | 1.2627 | 1.2627 | 0.0 | 2.90 Output | 0.019765 | 0.019765 | 0.019765 | 0.0 | 0.05 Modify | 0.031083 | 0.031083 | 0.031083 | 0.0 | 0.07 Other | | 3.293 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18796196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18796196 -0.0065448972 -0.0065448972 -0.00027435311 -0.00039299296 -6.5151402e-05 -0.00036491497 -0.0065448972 0 18796200 -0.0065448972 -0.0065448972 -0.00015429033 -0.00025047102 8.9704841e-06 -0.00022137046 -0.0065448972 0 18796300 -0.0065448977 -0.0065448977 1.4686813e-07 4.0661404e-07 5.2662182e-07 -4.9263146e-07 -0.0065448977 0 18796400 -0.0065448981 -0.0065448981 1.4513752e-07 7.4747582e-07 1.3713345e-07 -4.4919671e-07 -0.0065448981 0 18796500 -0.0065448985 -0.0065448985 1.43028e-07 7.3891224e-07 1.3430086e-07 -4.4412911e-07 -0.0065448985 0 18796600 -0.0065448989 -0.0065448989 1.4097313e-07 7.2957301e-07 1.3257229e-07 -4.392259e-07 -0.0065448989 0 18796700 -0.0065448993 -0.0065448993 1.3897204e-07 7.2046616e-07 1.3089022e-07 -4.3444027e-07 -0.0065448993 0 18796800 -0.0065448998 -0.0065448998 1.3702308e-07 7.1158723e-07 1.2925037e-07 -4.2976836e-07 -0.0065448998 0 18796900 -0.0065449002 -0.0065449002 1.3512465e-07 7.0292906e-07 1.276514e-07 -4.252065e-07 -0.0065449002 0 18797000 -0.0065449006 -0.0065449006 1.3327523e-07 6.9448479e-07 1.2609208e-07 -4.2075119e-07 -0.0065449006 0 18797100 -0.006544901 -0.006544901 1.3147328e-07 6.8624774e-07 1.2457114e-07 -4.1639904e-07 -0.006544901 0 18797200 -0.0065449014 -0.0065449014 1.297174e-07 6.7821152e-07 1.2308745e-07 -4.1214678e-07 -0.0065449014 0 18797300 -0.0065449018 -0.0065449018 1.2800615e-07 6.7036988e-07 1.2163984e-07 -4.0799127e-07 -0.0065449018 0 18797400 -0.0065449022 -0.0065449022 1.263382e-07 6.6271684e-07 1.2022721e-07 -4.0392947e-07 -0.0065449022 0 18797500 -0.0065449026 -0.0065449026 1.2471222e-07 6.552466e-07 1.188485e-07 -3.9995845e-07 -0.0065449026 0 18797600 -0.006544903 -0.006544903 1.2312693e-07 6.4795354e-07 1.1750267e-07 -3.9607542e-07 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18798600 -0.0065449069 -0.0065449069 1.0926012e-07 5.83662e-07 1.0564905e-07 -3.6153068e-07 -0.0065449069 0 18798700 -0.0065449073 -0.0065449073 1.0804929e-07 5.7799756e-07 1.0460583e-07 -3.5845552e-07 -0.0065449073 0 18798800 -0.0065449076 -0.0065449076 1.0686672e-07 5.7245602e-07 1.0358546e-07 -3.5544133e-07 -0.0065449076 0 18798900 -0.006544908 -0.006544908 1.0571156e-07 5.6703375e-07 1.0258728e-07 -3.5248636e-07 -0.006544908 0 18799000 -0.0065449084 -0.0065449084 1.04583e-07 5.6172726e-07 1.0161064e-07 -3.4958888e-07 -0.0065449084 0 18799100 -0.0065449087 -0.0065449087 1.0348029e-07 5.5653319e-07 1.0065492e-07 -3.4674725e-07 -0.0065449087 0 18799200 -0.0065449091 -0.0065449091 1.0240263e-07 5.5144826e-07 9.9719494e-08 -3.4395986e-07 -0.0065449091 0 18799300 -0.0065449095 -0.0065449095 1.0134932e-07 5.4646933e-07 9.8803797e-08 -3.4122516e-07 -0.0065449095 0 18799400 -0.0065449098 -0.0065449098 1.0031963e-07 5.415933e-07 9.7907251e-08 -3.3854166e-07 -0.0065449098 0 18799500 -0.0065449102 -0.0065449102 9.9312873e-08 5.3681725e-07 9.7029308e-08 -3.3590794e-07 -0.0065449102 0 18799600 -0.0065449106 -0.0065449106 9.8328404e-08 5.3213831e-07 9.6169441e-08 -3.3332254e-07 -0.0065449106 0 18799700 -0.0065449109 -0.0065449109 9.7365553e-08 5.2755371e-07 9.5327137e-08 -3.3078419e-07 -0.0065449109 0 18799800 -0.0065449113 -0.0065449113 9.6423704e-08 5.2306076e-07 9.4501879e-08 -3.2829153e-07 -0.0065449113 0 18799900 -0.0065449116 -0.0065449116 9.5502255e-08 5.1865688e-07 9.3693205e-08 -3.2584332e-07 -0.0065449116 0 18800000 -0.006544912 -0.006544912 9.460063e-08 5.1433956e-07 9.290065e-08 -3.2343832e-07 -0.006544912 0 18800100 -0.0065449123 -0.0065449123 9.3718238e-08 5.1010637e-07 9.2123737e-08 -3.2107539e-07 -0.0065449123 0 18800200 -0.0065449127 -0.0065449127 9.2854561e-08 5.0595496e-07 9.1362065e-08 -3.1875335e-07 -0.0065449127 0 18800300 -0.006544913 -0.006544913 9.2009038e-08 5.0188305e-07 9.0615181e-08 -3.1647112e-07 -0.006544913 0 18800400 -0.0065449134 -0.0065449134 9.1181171e-08 4.9788844e-07 8.9882684e-08 -3.1422761e-07 -0.0065449134 0 18800500 -0.0065449137 -0.0065449137 9.0370463e-08 4.93969e-07 8.9164191e-08 -3.120218e-07 -0.0065449137 0 18800600 -0.0065449141 -0.0065449141 8.9576428e-08 4.9012267e-07 8.8459297e-08 -3.0985268e-07 -0.0065449141 0 18800700 -0.0065449144 -0.0065449144 8.879859e-08 4.8634744e-07 8.7767635e-08 -3.077193e-07 -0.0065449144 0 18800800 -0.0065449147 -0.0065449147 8.8036506e-08 4.8264137e-07 8.7088856e-08 -3.0562071e-07 -0.0065449147 0 18800900 -0.0065449151 -0.0065449151 8.7289738e-08 4.790026e-07 8.64226e-08 -3.0355599e-07 -0.0065449151 0 18801000 -0.0065449154 -0.0065449154 8.6557855e-08 4.7542932e-07 8.5768533e-08 -3.0152428e-07 -0.0065449154 0 18801100 -0.0065449158 -0.0065449158 8.5840446e-08 4.7191975e-07 8.5126321e-08 -2.9952473e-07 -0.0065449158 0 18801200 -0.0065449161 -0.0065449161 8.5137118e-08 4.6847221e-07 8.4495654e-08 -2.9755651e-07 -0.0065449161 0 18801300 -0.0065449164 -0.0065449164 8.4447481e-08 4.6508503e-07 8.3876222e-08 -2.9561881e-07 -0.0065449164 0 18801400 -0.0065449167 -0.0065449167 8.3771151e-08 4.6175662e-07 8.3267714e-08 -2.9371088e-07 -0.0065449167 0 18801500 -0.0065449171 -0.0065449171 8.3107783e-08 4.5848544e-07 8.2669868e-08 -2.9183196e-07 -0.0065449171 0 18801600 -0.0065449174 -0.0065449174 8.2457004e-08 4.5526996e-07 8.2082377e-08 -2.8998133e-07 -0.0065449174 0 18801700 -0.0065449177 -0.0065449177 8.1818492e-08 4.5210876e-07 8.1504991e-08 -2.8815828e-07 -0.0065449177 0 18801800 -0.0065449181 -0.0065449181 8.1191913e-08 4.4900043e-07 8.0937437e-08 -2.8636213e-07 -0.0065449181 0 18801900 -0.0065449184 -0.0065449184 8.0576946e-08 4.4594359e-07 8.0379459e-08 -2.8459221e-07 -0.0065449184 0 18802000 -0.0065449187 -0.0065449187 7.9973276e-08 4.4293691e-07 7.9830812e-08 -2.828479e-07 -0.0065449187 0 18802100 -0.006544919 -0.006544919 7.9380606e-08 4.3997912e-07 7.929126e-08 -2.8112856e-07 -0.006544919 0 18802200 -0.0065449193 -0.0065449193 7.8798646e-08 4.3706899e-07 7.8760564e-08 -2.7943361e-07 -0.0065449193 0 18802300 -0.0065449197 -0.0065449197 7.8227108e-08 4.3420528e-07 7.8238506e-08 -2.7776246e-07 -0.0065449197 0 18802400 -0.00654492 -0.00654492 7.7665728e-08 4.3138687e-07 7.7724867e-08 -2.7611455e-07 -0.00654492 0 18802500 -0.0065449203 -0.0065449203 7.7114234e-08 4.2861256e-07 7.7219427e-08 -2.7448929e-07 -0.0065449203 0 18802600 -0.0065449206 -0.0065449206 7.6572361e-08 4.2588131e-07 7.6721985e-08 -2.7288621e-07 -0.0065449206 0 18802700 -0.0065449209 -0.0065449209 7.6039871e-08 4.2319202e-07 7.623235e-08 -2.7130476e-07 -0.0065449209 0 18802800 -0.0065449212 -0.0065449212 7.5516522e-08 4.2054368e-07 7.5750319e-08 -2.6974443e-07 -0.0065449212 0 18802900 -0.0065449215 -0.0065449215 7.5002068e-08 4.1793527e-07 7.5275707e-08 -2.6820477e-07 -0.0065449215 0 18803000 -0.0065449218 -0.0065449218 7.4496296e-08 4.1536583e-07 7.4808336e-08 -2.6668527e-07 -0.0065449218 0 18803100 -0.0065449222 -0.0065449222 7.3998976e-08 4.128344e-07 7.4348021e-08 -2.651855e-07 -0.0065449222 0 18803200 -0.0065449225 -0.0065449225 7.3509902e-08 4.103401e-07 7.389461e-08 -2.63705e-07 -0.0065449225 0 18803300 -0.0065449228 -0.0065449228 7.3028856e-08 4.0788199e-07 7.3447918e-08 -2.6224335e-07 -0.0065449228 0 18803400 -0.0065449231 -0.0065449231 7.2555639e-08 4.0545925e-07 7.3007785e-08 -2.6080012e-07 -0.0065449231 0 18803500 -0.0065449234 -0.0065449234 7.2090057e-08 4.0307102e-07 7.2574062e-08 -2.5937491e-07 -0.0065449234 0 18803600 -0.0065449237 -0.0065449237 7.1631923e-08 4.007165e-07 7.2146598e-08 -2.5796732e-07 -0.0065449237 0 18803700 -0.006544924 -0.006544924 7.1181053e-08 3.983949e-07 7.172524e-08 -2.5657698e-07 -0.006544924 0 18803800 -0.0065449243 -0.0065449243 7.0737259e-08 3.9610545e-07 7.1309846e-08 -2.5520352e-07 -0.0065449243 0 18803900 -0.0065449246 -0.0065449246 7.030037e-08 3.938474e-07 7.0900273e-08 -2.5384656e-07 -0.0065449246 0 18804000 -0.0065449249 -0.0065449249 6.9870232e-08 3.9162006e-07 7.0496402e-08 -2.5250576e-07 -0.0065449249 0 18804100 -0.0065449251 -0.0065449251 6.9446675e-08 3.8942271e-07 7.0098098e-08 -2.5118078e-07 -0.0065449251 0 18804200 -0.0065449254 -0.0065449254 6.9029529e-08 3.8725465e-07 6.9705218e-08 -2.4987128e-07 -0.0065449254 0 18804300 -0.0065449257 -0.0065449257 6.8618651e-08 3.8511525e-07 6.9317653e-08 -2.4857695e-07 -0.0065449257 0 18804400 -0.006544926 -0.006544926 6.8213896e-08 3.8300386e-07 6.8935276e-08 -2.4729744e-07 -0.006544926 0 18804500 -0.0065449263 -0.0065449263 6.7815102e-08 3.8091983e-07 6.8557969e-08 -2.460325e-07 -0.0065449263 0 18804600 -0.0065449266 -0.0065449266 6.7422142e-08 3.788626e-07 6.8185627e-08 -2.447818e-07 -0.0065449266 0 18804700 -0.0065449269 -0.0065449269 6.7034873e-08 3.7683155e-07 6.7818135e-08 -2.4354507e-07 -0.0065449269 0 18804800 -0.0065449272 -0.0065449272 6.665317e-08 3.7482613e-07 6.745539e-08 -2.4232201e-07 -0.0065449272 0 18804900 -0.0065449275 -0.0065449275 6.6276894e-08 3.7284577e-07 6.7097277e-08 -2.4111236e-07 -0.0065449275 0 18805000 -0.0065449277 -0.0065449277 6.5905925e-08 3.7088992e-07 6.6743708e-08 -2.3991585e-07 -0.0065449277 0 18805100 -0.006544928 -0.006544928 6.5540144e-08 3.6895808e-07 6.6394581e-08 -2.3873223e-07 -0.006544928 0 18805200 -0.0065449283 -0.0065449283 6.5179423e-08 3.6704972e-07 6.6049804e-08 -2.3756125e-07 -0.0065449283 0 18805300 -0.0065449286 -0.0065449286 6.4823654e-08 3.6516435e-07 6.5709268e-08 -2.3640266e-07 -0.0065449286 0 18805400 -0.0065449289 -0.0065449289 6.4472723e-08 3.6330148e-07 6.5372895e-08 -2.3525621e-07 -0.0065449289 0 18805500 -0.0065449291 -0.0065449291 6.4126524e-08 3.6146067e-07 6.5040601e-08 -2.3412169e-07 -0.0065449291 0 18805600 -0.0065449294 -0.0065449294 6.3784956e-08 3.5964143e-07 6.4712299e-08 -2.3299886e-07 -0.0065449294 0 18805700 -0.0065449297 -0.0065449297 6.3447901e-08 3.5784333e-07 6.43879e-08 -2.3188753e-07 -0.0065449297 0 18805800 -0.00654493 -0.00654493 6.3115275e-08 3.5606593e-07 6.4067328e-08 -2.3078744e-07 -0.00654493 0 18805900 -0.0065449302 -0.0065449302 6.2786975e-08 3.5430884e-07 6.3750503e-08 -2.2969841e-07 -0.0065449302 0 18806000 -0.0065449305 -0.0065449305 6.2462904e-08 3.5257161e-07 6.343735e-08 -2.2862025e-07 -0.0065449305 0 18806100 -0.0065449308 -0.0065449308 6.2142977e-08 3.5085387e-07 6.3127796e-08 -2.2755273e-07 -0.0065449308 0 18806196 -0.006544931 -0.006544931 6.1839659e-08 3.492228e-07 6.2833936e-08 -2.2653776e-07 -0.006544931 0 Loop time of 43.8669 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654489720627 -0.00654493103447 -0.00654493103716 Force two-norm initial, final = 2.51778e-06 1.6409e-06 Force max component initial, final = 1.03968e-06 3.24051e-07 Final line search alpha, max atom move = 1 3.24051e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98212 | 0.98212 | 0.98212 | 0.0 | 2.24 Output | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.05 Modify | 0.07207 | 0.07207 | 0.07207 | 0.0 | 0.16 Other | | 3.292 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18806196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18806196 -0.0065454855 -0.0065454855 -0.00079326116 0.00052219492 -0.00036826177 -0.0025337166 -0.0065454855 0 18806200 -0.0065454857 -0.0065454857 -0.00044707136 0.00054070721 -0.00015862844 -0.0017232928 -0.0065454857 0 18806300 -0.0065454862 -0.0065454862 -3.2496442e-07 6.6138978e-08 -8.9033077e-07 -1.5070148e-07 -0.0065454862 0 18806400 -0.0065454866 -0.0065454866 -3.1333344e-07 -1.0773395e-06 -2.259927e-07 3.633319e-07 -0.0065454866 0 18806500 -0.0065454869 -0.0065454869 -3.0295027e-07 -1.0434732e-06 -2.1599615e-07 3.5061848e-07 -0.0065454869 0 18806600 -0.0065454872 -0.0065454872 -2.9291775e-07 -1.0081034e-06 -2.087105e-07 3.3806068e-07 -0.0065454872 0 18806700 -0.0065454876 -0.0065454876 -2.8322398e-07 -9.7382577e-07 -2.0166429e-07 3.2581811e-07 -0.0065454876 0 18806800 -0.0065454879 -0.0065454879 -2.7385624e-07 -9.4061211e-07 -1.9484239e-07 3.1388578e-07 -0.0065454879 0 18806900 -0.0065454882 -0.0065454882 -2.6480234e-07 -9.0842844e-07 -1.8823718e-07 3.022586e-07 -0.0065454882 0 18807000 -0.0065454885 -0.0065454885 -2.560506e-07 -8.772418e-07 -1.8184132e-07 2.9093132e-07 -0.0065454885 0 18807100 -0.0065454888 -0.0065454888 -2.4758985e-07 -8.4702034e-07 -1.7564777e-07 2.7989857e-07 -0.0065454888 0 18807200 -0.0065454891 -0.0065454891 -2.3940937e-07 -8.1773325e-07 -1.6964971e-07 2.6915487e-07 -0.0065454891 0 18807300 -0.0065454894 -0.0065454894 -2.3149888e-07 -7.8935072e-07 -1.6384061e-07 2.586947e-07 -0.0065454894 0 18807400 -0.0065454896 -0.0065454896 -2.2384853e-07 -7.6184391e-07 -1.5821411e-07 2.4851242e-07 -0.0065454896 0 18807500 -0.0065454899 -0.0065454899 -2.1644888e-07 -7.351849e-07 -1.5276414e-07 2.3860239e-07 -0.0065454899 0 18807600 -0.0065454902 -0.0065454902 -2.0929088e-07 -7.0934673e-07 -1.4748481e-07 2.2895891e-07 -0.0065454902 0 18807700 -0.0065454904 -0.0065454904 -2.0236581e-07 -6.8430328e-07 -1.4237045e-07 2.1957631e-07 -0.0065454904 0 18807800 -0.0065454907 -0.0065454907 -1.9566535e-07 -6.6002931e-07 -1.3741563e-07 2.1044888e-07 -0.0065454907 0 18807900 -0.006545491 -0.006545491 -1.8918147e-07 -6.3650037e-07 -1.3261503e-07 2.0157097e-07 -0.006545491 0 18808000 -0.0065454912 -0.0065454912 -1.8290651e-07 -6.1369284e-07 -1.2796359e-07 1.929369e-07 -0.0065454912 0 18808100 -0.0065454915 -0.0065454915 -1.7683305e-07 -5.9158382e-07 -1.234564e-07 1.8454108e-07 -0.0065454915 0 18808200 -0.0065454917 -0.0065454917 -1.7095401e-07 -5.7015124e-07 -1.1908871e-07 1.7637793e-07 -0.0065454917 0 18808300 -0.0065454919 -0.0065454919 -1.6526257e-07 -5.4937366e-07 -1.1485598e-07 1.6844195e-07 -0.0065454919 0 18808400 -0.0065454922 -0.0065454922 -1.5975218e-07 -5.2923038e-07 -1.1075379e-07 1.6072764e-07 -0.0065454922 0 18808500 -0.0065454924 -0.0065454924 -1.5441653e-07 -5.0970137e-07 -1.0677786e-07 1.5322965e-07 -0.0065454924 0 18808600 -0.0065454926 -0.0065454926 -1.4924958e-07 -4.9076726e-07 -1.0292411e-07 1.4594262e-07 -0.0065454926 0 18808700 -0.0065454929 -0.0065454929 -1.442455e-07 -4.7240927e-07 -9.9188569e-08 1.3886133e-07 -0.0065454929 0 18808800 -0.0065454931 -0.0065454931 -1.393987e-07 -4.5460928e-07 -9.5567404e-08 1.3198057e-07 -0.0065454931 0 18808900 -0.0065454933 -0.0065454933 -1.3470378e-07 -4.3734971e-07 -9.2056911e-08 1.2529529e-07 -0.0065454933 0 18809000 -0.0065454935 -0.0065454935 -1.3015555e-07 -4.206136e-07 -8.8653527e-08 1.1880048e-07 -0.0065454935 0 18809100 -0.0065454938 -0.0065454938 -1.2574903e-07 -4.043845e-07 -8.53538e-08 1.124912e-07 -0.0065454938 0 18809200 -0.006545494 -0.006545494 -1.2147942e-07 -3.8864651e-07 -8.2154405e-08 1.0636265e-07 -0.006545494 0 18809300 -0.0065454942 -0.0065454942 -1.1734209e-07 -3.7338423e-07 -7.9052119e-08 1.0041008e-07 -0.0065454942 0 18809400 -0.0065454944 -0.0065454944 -1.1333259e-07 -3.5858279e-07 -7.6043836e-08 9.4628849e-08 -0.0065454944 0 18809500 -0.0065454946 -0.0065454946 -1.0944663e-07 -3.4422776e-07 -7.3126554e-08 8.9014415e-08 -0.0065454946 0 18809600 -0.0065454948 -0.0065454948 -1.0568009e-07 -3.303052e-07 -7.0297377e-08 8.356232e-08 -0.0065454948 0 18809700 -0.006545495 -0.006545495 -1.0202898e-07 -3.1680163e-07 -6.7553492e-08 7.8268187e-08 -0.006545495 0 18809800 -0.0065454952 -0.0065454952 -9.8489465e-08 -3.0370398e-07 -6.4892199e-08 7.3127784e-08 -0.0065454952 0 18809900 -0.0065454954 -0.0065454954 -9.5057864e-08 -2.9099962e-07 -6.2310881e-08 6.8136909e-08 -0.0065454954 0 18810000 -0.0065454956 -0.0065454956 -9.1730615e-08 -2.7867631e-07 -5.9807017e-08 6.3291487e-08 -0.0065454956 0 18810100 -0.0065454958 -0.0065454958 -8.8504271e-08 -2.6672223e-07 -5.7378139e-08 5.8587553e-08 -0.0065454958 0 18810200 -0.006545496 -0.006545496 -8.5375532e-08 -2.551259e-07 -5.5021906e-08 5.4021209e-08 -0.006545496 0 18810300 -0.0065454962 -0.0065454962 -8.2341204e-08 -2.4387624e-07 -5.2736019e-08 4.9588652e-08 -0.0065454962 0 18810400 -0.0065454964 -0.0065454964 -7.9398214e-08 -2.3296255e-07 -5.0518278e-08 4.5286183e-08 -0.0065454964 0 18810500 -0.0065454966 -0.0065454966 -7.6543595e-08 -2.223744e-07 -4.836655e-08 4.1110167e-08 -0.0065454966 0 18810600 -0.0065454968 -0.0065454968 -7.3774482e-08 -2.1210177e-07 -4.6278768e-08 3.7057096e-08 -0.0065454968 0 18810700 -0.006545497 -0.006545497 -7.10881e-08 -2.0213491e-07 -4.425292e-08 3.3123528e-08 -0.006545497 0 18810800 -0.0065454972 -0.0065454972 -6.8481804e-08 -1.9246441e-07 -4.2287101e-08 2.9306103e-08 -0.0065454972 0 18810900 -0.0065454974 -0.0065454974 -6.595301e-08 -1.8308116e-07 -4.0379434e-08 2.5601563e-08 -0.0065454974 0 18811000 -0.0065454975 -0.0065454975 -6.3499238e-08 -1.7397632e-07 -3.8528117e-08 2.2006718e-08 -0.0065454975 0 18811100 -0.0065454977 -0.0065454977 -6.1118089e-08 -1.6514135e-07 -3.6731395e-08 1.8518474e-08 -0.0065454977 0 18811200 -0.0065454979 -0.0065454979 -5.8807255e-08 -1.5656798e-07 -3.4987588e-08 1.5133798e-08 -0.0065454979 0 18811300 -0.0065454981 -0.0065454981 -5.6564503e-08 -1.4824821e-07 -3.3295074e-08 1.1849773e-08 -0.0065454981 0 18811400 -0.0065454983 -0.0065454983 -5.4387662e-08 -1.4017428e-07 -3.165224e-08 8.6635296e-09 -0.0065454983 0 18811500 -0.0065454985 -0.0065454985 -5.2274678e-08 -1.323387e-07 -3.0057592e-08 5.5722545e-09 -0.0065454985 0 18811600 -0.0065454986 -0.0065454986 -5.0223502e-08 -1.2473417e-07 -2.850962e-08 2.5732858e-09 -0.0065454986 0 18811700 -0.0065454988 -0.0065454988 -4.8232212e-08 -1.1735369e-07 -2.7006916e-08 -3.3603034e-10 -0.0065454988 0 18811800 -0.006545499 -0.006545499 -4.6298942e-08 -1.1019044e-07 -2.5548101e-08 -3.1582813e-09 -0.006545499 0 18811900 -0.0065454992 -0.0065454992 -4.4421856e-08 -1.0323783e-07 -2.4131813e-08 -5.8959261e-09 -0.0065454992 0 18812000 -0.0065454994 -0.0065454994 -4.2599205e-08 -9.6489445e-08 -2.2756761e-08 -8.5514085e-09 -0.0065454994 0 18812100 -0.0065454995 -0.0065454995 -4.0829316e-08 -8.9939133e-08 -2.142171e-08 -1.1127106e-08 -0.0065454995 0 18812200 -0.0065454997 -0.0065454997 -3.9110526e-08 -8.3580899e-08 -2.0125417e-08 -1.3625263e-08 -0.0065454997 0 18812300 -0.0065454999 -0.0065454999 -3.744127e-08 -7.7408937e-08 -1.8866728e-08 -1.6048146e-08 -0.0065454999 0 18812400 -0.0065455001 -0.0065455001 -3.5820012e-08 -7.1417629e-08 -1.7644497e-08 -1.8397911e-08 -0.0065455001 0 18812500 -0.0065455002 -0.0065455002 -3.4245282e-08 -6.5601548e-08 -1.6457626e-08 -2.0676671e-08 -0.0065455002 0 18812600 -0.0065455004 -0.0065455004 -3.2715639e-08 -5.9955413e-08 -1.5305043e-08 -2.2886461e-08 -0.0065455004 0 18812700 -0.0065455006 -0.0065455006 -3.1229711e-08 -5.4474133e-08 -1.4185732e-08 -2.5029268e-08 -0.0065455006 0 18812800 -0.0065455007 -0.0065455007 -2.9786157e-08 -4.915277e-08 -1.3098669e-08 -2.7107031e-08 -0.0065455007 0 18812900 -0.0065455009 -0.0065455009 -2.8383685e-08 -4.3986523e-08 -1.2042913e-08 -2.9121618e-08 -0.0065455009 0 18813000 -0.0065455011 -0.0065455011 -2.7021048e-08 -3.8970777e-08 -1.1017504e-08 -3.1074864e-08 -0.0065455011 0 18813100 -0.0065455012 -0.0065455012 -2.5697037e-08 -3.4101023e-08 -1.002156e-08 -3.2968529e-08 -0.0065455012 0 18813200 -0.0065455014 -0.0065455014 -2.441049e-08 -2.937293e-08 -9.0541909e-09 -3.4804349e-08 -0.0065455014 0 18813300 -0.0065455016 -0.0065455016 -2.3160258e-08 -2.4782265e-08 -8.11453e-09 -3.658398e-08 -0.0065455016 0 18813400 -0.0065455017 -0.0065455017 -2.1945257e-08 -2.0324956e-08 -7.2017821e-09 -3.8309032e-08 -0.0065455017 0 18813500 -0.0065455019 -0.0065455019 -2.0764427e-08 -1.5997047e-08 -6.3151254e-09 -3.9981107e-08 -0.0065455019 0 18813600 -0.0065455021 -0.0065455021 -1.9616752e-08 -1.1794712e-08 -5.4538135e-09 -4.160173e-08 -0.0065455021 0 18813700 -0.0065455022 -0.0065455022 -1.8501227e-08 -7.7142355e-09 -4.617077e-09 -4.3172369e-08 -0.0065455022 0 18813800 -0.0065455024 -0.0065455024 -1.7416908e-08 -3.7520211e-09 -3.8042032e-09 -4.4694499e-08 -0.0065455024 0 18813900 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-0.0065455054 -0.0065455054 -1.666349e-09 5.3112992e-08 7.9232007e-09 -6.6035239e-08 -0.0065455054 0 18815800 -0.0065455055 -0.0065455055 -1.0451291e-09 5.5316658e-08 8.3809984e-09 -6.6833044e-08 -0.0065455055 0 18815900 -0.0065455057 -0.0065455057 -4.406951e-10 5.7456553e-08 8.8259099e-09 -6.7604548e-08 -0.0065455057 0 18816000 -0.0065455058 -0.0065455058 1.4743162e-10 5.9534492e-08 9.2582846e-09 -6.8350482e-08 -0.0065455058 0 18816100 -0.006545506 -0.006545506 7.1970565e-10 6.1552229e-08 9.6784736e-09 -6.9071586e-08 -0.006545506 0 18816196 -0.0065455061 -0.0065455061 1.2545891e-09 6.3434195e-08 1.0070717e-08 -6.9741146e-08 -0.0065455061 0 Loop time of 43.9467 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654548554124 -0.00654550611791 -0.0065455061194 Force two-norm initial, final = 7.17512e-06 1.22112e-06 Force max component initial, final = 6.70298e-06 2.39539e-07 Final line search alpha, max atom move = 1 2.39539e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.951 | 39.951 | 39.951 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94147 | 0.94147 | 0.94147 | 0.0 | 2.14 Output | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.04 Modify | 0.031168 | 0.031168 | 0.031168 | 0.0 | 0.07 Other | | 3.004 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18816196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18816196 -0.0065466139 -0.0065466139 -0.00158916 0.0011096964 -0.00072232203 -0.0051548545 -0.0065466139 0 18816200 -0.0065466146 -0.0065466146 -0.000895967 0.0011318798 -0.00030791535 -0.0035118654 -0.0065466146 0 18816300 -0.0065466161 -0.0065466161 -8.3840399e-07 -3.1424926e-07 -2.0033766e-06 -1.9758612e-07 -0.0065466161 0 18816400 -0.0065466169 -0.0065466169 -8.115888e-07 -2.6897898e-06 -6.2524361e-07 8.8026696e-07 -0.0065466169 0 18816500 -0.0065466177 -0.0065466177 -7.8726814e-07 -2.6216682e-06 -6.0277667e-07 8.6264045e-07 -0.0065466177 0 18816600 -0.0065466185 -0.0065466185 -7.6379657e-07 -2.5502032e-06 -5.8596408e-07 8.4477751e-07 -0.0065466185 0 18816700 -0.0065466192 -0.0065466192 -7.4114214e-07 -2.4808012e-06 -5.6968446e-07 8.2705921e-07 -0.0065466192 0 18816800 -0.0065466199 -0.0065466199 -7.1927168e-07 -2.4134141e-06 -5.5390521e-07 8.0950428e-07 -0.0065466199 0 18816900 -0.0065466206 -0.0065466206 -6.9815359e-07 -2.347981e-06 -5.3860928e-07 7.9212955e-07 -0.0065466206 0 18817000 -0.0065466212 -0.0065466212 -6.7775775e-07 -2.2844429e-06 -5.2378033e-07 7.7494994e-07 -0.0065466212 0 18817100 -0.0065466218 -0.0065466218 -6.5805543e-07 -2.2227423e-06 -5.0940264e-07 7.5797861e-07 -0.0065466218 0 18817200 -0.0065466224 -0.0065466224 -6.3901922e-07 -2.1628237e-06 -4.9546104e-07 7.4122709e-07 -0.0065466224 0 18817300 -0.006546623 -0.006546623 -6.2062299e-07 -2.1046334e-06 -4.8194098e-07 7.2470542e-07 -0.006546623 0 18817400 -0.0065466235 -0.0065466235 -6.0284174e-07 -2.0481191e-06 -4.688284e-07 7.0842227e-07 -0.0065466235 0 18817500 -0.006546624 -0.006546624 -5.8565168e-07 -1.9932303e-06 -4.5610981e-07 6.9238503e-07 -0.006546624 0 18817600 -0.0065466245 -0.0065466245 -5.6903001e-07 -1.9399178e-06 -4.4377215e-07 6.7659998e-07 -0.0065466245 0 18817700 -0.006546625 -0.006546625 -5.5295499e-07 -1.8881344e-06 -4.3180289e-07 6.6107227e-07 -0.006546625 0 18817800 -0.0065466254 -0.0065466254 -5.3740583e-07 -1.8378337e-06 -4.2018995e-07 6.4580617e-07 -0.0065466254 0 18817900 -0.0065466259 -0.0065466259 -5.2236264e-07 -1.7889712e-06 -4.0892164e-07 6.3080496e-07 -0.0065466259 0 18818000 -0.0065466263 -0.0065466263 -5.0780643e-07 -1.7415037e-06 -3.9798676e-07 6.1607117e-07 -0.0065466263 0 18818100 -0.0065466267 -0.0065466267 -4.9371901e-07 -1.6953891e-06 -3.8737447e-07 6.0160658e-07 -0.0065466267 0 18818200 -0.0065466271 -0.0065466271 -4.8008297e-07 -1.6505869e-06 -3.770743e-07 5.8741232e-07 -0.0065466271 0 18818300 -0.0065466274 -0.0065466274 -4.6688164e-07 -1.6070576e-06 -3.670762e-07 5.7348885e-07 -0.0065466274 0 18818400 -0.0065466278 -0.0065466278 -4.5409909e-07 -1.5647629e-06 -3.5737043e-07 5.5983611e-07 -0.0065466278 0 18818500 -0.0065466281 -0.0065466281 -4.4172003e-07 -1.523666e-06 -3.4794762e-07 5.4645353e-07 -0.0065466281 0 18818600 -0.0065466285 -0.0065466285 -4.2972982e-07 -1.4837308e-06 -3.3879871e-07 5.333401e-07 -0.0065466285 0 18818700 -0.0065466288 -0.0065466288 -4.1811443e-07 -1.4449227e-06 -3.2991499e-07 5.2049438e-07 -0.0065466288 0 18818800 -0.0065466291 -0.0065466291 -4.0686043e-07 -1.4072078e-06 -3.21288e-07 5.0791453e-07 -0.0065466291 0 18818900 -0.0065466294 -0.0065466294 -3.9595491e-07 -1.3705536e-06 -3.1290962e-07 4.9559845e-07 -0.0065466294 0 18819000 -0.0065466297 -0.0065466297 -3.853855e-07 -1.3349282e-06 -3.0477198e-07 4.8354369e-07 -0.0065466297 0 18819100 -0.0065466299 -0.0065466299 -3.7514034e-07 -1.3003011e-06 -2.968675e-07 4.7174756e-07 -0.0065466299 0 18819200 -0.0065466302 -0.0065466302 -3.6520803e-07 -1.2666424e-06 -2.8918884e-07 4.6020713e-07 -0.0065466302 0 18819300 -0.0065466305 -0.0065466305 -3.5557767e-07 -1.2339233e-06 -2.8172893e-07 4.4891924e-07 -0.0065466305 0 18819400 -0.0065466307 -0.0065466307 -3.4623874e-07 -1.2021159e-06 -2.7448094e-07 4.3788058e-07 -0.0065466307 0 18819500 -0.006546631 -0.006546631 -3.3718117e-07 -1.1711929e-06 -2.6743824e-07 4.2708769e-07 -0.006546631 0 18819600 -0.0065466312 -0.0065466312 -3.2839527e-07 -1.1411283e-06 -2.6059446e-07 4.1653694e-07 -0.0065466312 0 18819700 -0.0065466314 -0.0065466314 -3.1987174e-07 -1.1118964e-06 -2.5394343e-07 4.0622458e-07 -0.0065466314 0 18819800 -0.0065466317 -0.0065466317 -3.1160165e-07 -1.0834726e-06 -2.4747921e-07 3.9614682e-07 -0.0065466317 0 18819900 -0.0065466319 -0.0065466319 -3.0357639e-07 -1.0558329e-06 -2.4119598e-07 3.8629973e-07 -0.0065466319 0 18820000 -0.0065466321 -0.0065466321 -2.957877e-07 -1.0289542e-06 -2.3508823e-07 3.7667935e-07 -0.0065466321 0 18820100 -0.0065466323 -0.0065466323 -2.8822762e-07 -1.002814e-06 -2.2915053e-07 3.6728163e-07 -0.0065466323 0 18820200 -0.0065466325 -0.0065466325 -2.8088854e-07 -9.7739041e-07 -2.233777e-07 3.581025e-07 -0.0065466325 0 18820300 -0.0065466327 -0.0065466327 -2.7376307e-07 -9.526624e-07 -2.1776469e-07 3.4913789e-07 -0.0065466327 0 18820400 -0.0065466329 -0.0065466329 -2.6684413e-07 -9.2860941e-07 -2.1230662e-07 3.4038365e-07 -0.0065466329 0 18820500 -0.0065466331 -0.0065466331 -2.6012491e-07 -9.0521161e-07 -2.0699881e-07 3.3183569e-07 -0.0065466331 0 18820600 -0.0065466332 -0.0065466332 -2.5359886e-07 -8.8244976e-07 -2.0183669e-07 3.2348989e-07 -0.0065466332 0 18820700 -0.0065466334 -0.0065466334 -2.4725965e-07 -8.6030519e-07 -1.9681584e-07 3.1534209e-07 -0.0065466334 0 18820800 -0.0065466336 -0.0065466336 -2.411012e-07 -8.3875979e-07 -1.9193203e-07 3.0738823e-07 -0.0065466336 0 18820900 -0.0065466338 -0.0065466338 -2.3511763e-07 -8.1779602e-07 -1.8718109e-07 2.9962421e-07 -0.0065466338 0 18821000 -0.0065466339 -0.0065466339 -2.2930331e-07 -7.973969e-07 -1.8255906e-07 2.9204602e-07 -0.0065466339 0 18821100 -0.0065466341 -0.0065466341 -2.2365279e-07 -7.7754593e-07 -1.7806207e-07 2.8464962e-07 -0.0065466341 0 18821200 -0.0065466342 -0.0065466342 -2.1816083e-07 -7.582271e-07 -1.736864e-07 2.7743102e-07 -0.0065466342 0 18821300 -0.0065466344 -0.0065466344 -2.1282235e-07 -7.3942496e-07 -1.694284e-07 2.7038631e-07 -0.0065466344 0 18821400 -0.0065466345 -0.0065466345 -2.0763249e-07 -7.2112445e-07 -1.6528459e-07 2.6351157e-07 -0.0065466345 0 18821500 -0.0065466347 -0.0065466347 -2.0258654e-07 -7.0331103e-07 -1.6125157e-07 2.5680298e-07 -0.0065466347 0 18821600 -0.0065466348 -0.0065466348 -1.9767995e-07 -6.8597054e-07 -1.5732607e-07 2.5025675e-07 -0.0065466348 0 18821700 -0.006546635 -0.006546635 -1.9290837e-07 -6.6908931e-07 -1.5350491e-07 2.4386912e-07 -0.006546635 0 18821800 -0.0065466351 -0.0065466351 -1.8826754e-07 -6.5265405e-07 -1.49785e-07 2.3763644e-07 -0.0065466351 0 18821900 -0.0065466353 -0.0065466353 -1.8375341e-07 -6.3665191e-07 -1.4616339e-07 2.3155507e-07 -0.0065466353 0 18822000 -0.0065466354 -0.0065466354 -1.7936203e-07 -6.2107037e-07 -1.4263717e-07 2.2562145e-07 -0.0065466354 0 18822100 -0.0065466355 -0.0065466355 -1.7508961e-07 -6.0589735e-07 -1.3920357e-07 2.1983207e-07 -0.0065466355 0 18822200 -0.0065466357 -0.0065466357 -1.7093248e-07 -5.9112107e-07 -1.3585986e-07 2.1418351e-07 -0.0065466357 0 18822300 -0.0065466358 -0.0065466358 -1.6688709e-07 -5.767302e-07 -1.3260344e-07 2.0867236e-07 -0.0065466358 0 18822400 -0.0065466359 -0.0065466359 -1.6295004e-07 -5.6271367e-07 -1.2943177e-07 2.0329533e-07 -0.0065466359 0 18822500 -0.006546636 -0.006546636 -1.59118e-07 -5.4906077e-07 -1.2634239e-07 1.9804915e-07 -0.006546636 0 18822600 -0.0065466362 -0.0065466362 -1.553878e-07 -5.3576112e-07 -1.2333291e-07 1.9293065e-07 -0.0065466362 0 18822700 -0.0065466363 -0.0065466363 -1.5175634e-07 -5.2280467e-07 -1.2040104e-07 1.8793668e-07 -0.0065466363 0 18822800 -0.0065466364 -0.0065466364 -1.4822065e-07 -5.1018162e-07 -1.1754454e-07 1.8306422e-07 -0.0065466364 0 18822900 -0.0065466365 -0.0065466365 -1.4477784e-07 -4.9788251e-07 -1.1476123e-07 1.7831022e-07 -0.0065466365 0 18823000 -0.0065466366 -0.0065466366 -1.4142513e-07 -4.8589817e-07 -1.1204902e-07 1.7367179e-07 -0.0065466366 0 18823100 -0.0065466367 -0.0065466367 -1.3815985e-07 -4.7421969e-07 -1.0940589e-07 1.6914604e-07 -0.0065466367 0 18823200 -0.0065466369 -0.0065466369 -1.3497936e-07 -4.6283839e-07 -1.0682985e-07 1.6473017e-07 -0.0065466369 0 18823300 -0.006546637 -0.006546637 -1.3188117e-07 -4.5174593e-07 -1.0431901e-07 1.6042144e-07 -0.006546637 0 18823400 -0.0065466371 -0.0065466371 -1.2886283e-07 -4.4093415e-07 -1.018715e-07 1.5621715e-07 -0.0065466371 0 18823500 -0.0065466372 -0.0065466372 -1.25922e-07 -4.3039516e-07 -9.9485527e-08 1.521147e-07 -0.0065466372 0 18823600 -0.0065466373 -0.0065466373 -1.2305639e-07 -4.2012132e-07 -9.7159348e-08 1.481115e-07 -0.0065466373 0 18823700 -0.0065466374 -0.0065466374 -1.2026382e-07 -4.1010521e-07 -9.4891305e-08 1.4420507e-07 -0.0065466374 0 18823800 -0.0065466375 -0.0065466375 -1.1754214e-07 -4.0033962e-07 -9.2679731e-08 1.4039294e-07 -0.0065466375 0 18823900 -0.0065466376 -0.0065466376 -1.1488928e-07 -3.9081755e-07 -9.0523053e-08 1.3667276e-07 -0.0065466376 0 18824000 -0.0065466377 -0.0065466377 -1.1230327e-07 -3.8153224e-07 -8.8419738e-08 1.3304216e-07 -0.0065466377 0 18824100 -0.0065466378 -0.0065466378 -1.0978217e-07 -3.724771e-07 -8.636829e-08 1.294989e-07 -0.0065466378 0 18824200 -0.0065466379 -0.0065466379 -1.0732409e-07 -3.6364576e-07 -8.4367264e-08 1.2604074e-07 -0.0065466379 0 18824300 -0.006546638 -0.006546638 -1.0492725e-07 -3.5503202e-07 -8.2415262e-08 1.2266553e-07 -0.006546638 0 18824400 -0.0065466381 -0.0065466381 -1.0258988e-07 -3.4662986e-07 -8.051092e-08 1.1937116e-07 -0.0065466381 0 18824500 -0.0065466382 -0.0065466382 -1.0031029e-07 -3.3843347e-07 -7.8652926e-08 1.1615554e-07 -0.0065466382 0 18824600 -0.0065466383 -0.0065466383 -9.8086825e-08 -3.3043718e-07 -7.6840003e-08 1.1301671e-07 -0.0065466383 0 18824700 -0.0065466384 -0.0065466384 -9.5917911e-08 -3.2263551e-07 -7.5070895e-08 1.0995267e-07 -0.0065466384 0 18824800 -0.0065466385 -0.0065466385 -9.3801992e-08 -3.150231e-07 -7.3344411e-08 1.0696154e-07 -0.0065466385 0 18824900 -0.0065466386 -0.0065466386 -9.1737588e-08 -3.0759482e-07 -7.1659382e-08 1.0404143e-07 -0.0065466386 0 18825000 -0.0065466387 -0.0065466387 -8.9723243e-08 -3.0034562e-07 -7.0014676e-08 1.0119057e-07 -0.0065466387 0 18825100 -0.0065466387 -0.0065466387 -8.7757558e-08 -2.9327063e-07 -6.8409194e-08 9.840715e-08 -0.0065466387 0 18825200 -0.0065466388 -0.0065466388 -8.5839184e-08 -2.8636514e-07 -6.6841876e-08 9.5689467e-08 -0.0065466388 0 18825300 -0.0065466389 -0.0065466389 -8.396679e-08 -2.7962453e-07 -6.5311676e-08 9.303584e-08 -0.0065466389 0 18825400 -0.006546639 -0.006546639 -8.2139119e-08 -2.7304438e-07 -6.3817601e-08 9.0444628e-08 -0.006546639 0 18825500 -0.0065466391 -0.0065466391 -8.0354924e-08 -2.6662035e-07 -6.2358669e-08 8.7914243e-08 -0.0065466391 0 18825600 -0.0065466392 -0.0065466392 -7.8613003e-08 -2.6034823e-07 -6.0933936e-08 8.5443155e-08 -0.0065466392 0 18825700 -0.0065466393 -0.0065466393 -7.6912203e-08 -2.5422394e-07 -5.9542487e-08 8.3029818e-08 -0.0065466393 0 18825800 -0.0065466394 -0.0065466394 -7.5251392e-08 -2.4824354e-07 -5.8183428e-08 8.0672791e-08 -0.0065466394 0 18825900 -0.0065466394 -0.0065466394 -7.3629485e-08 -2.4240317e-07 -5.6855899e-08 7.8370614e-08 -0.0065466394 0 18826000 -0.0065466395 -0.0065466395 -7.2045423e-08 -2.3669912e-07 -5.555906e-08 7.6121905e-08 -0.0065466395 0 18826100 -0.0065466396 -0.0065466396 -7.0498176e-08 -2.3112773e-07 -5.4292097e-08 7.3925304e-08 -0.0065466396 0 18826196 -0.0065466397 -0.0065466397 -6.9046532e-08 -2.2590078e-07 -5.3103176e-08 7.1864357e-08 -0.0065466397 0 Loop time of 44.0273 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654661394134 -0.0065466396898 -0.00654663969062 Force two-norm initial, final = 1.44039e-05 9.07352e-07 Force max component initial, final = 1.36365e-05 1.75495e-07 Final line search alpha, max atom move = 1 1.75495e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.746 | 39.746 | 39.746 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1011 | 1.1011 | 1.1011 | 0.0 | 2.50 Output | 0.003428 | 0.003428 | 0.003428 | 0.0 | 0.01 Modify | 0.067948 | 0.067948 | 0.067948 | 0.0 | 0.15 Other | | 3.109 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18826196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18826196 -0.0065482579 -0.0065482579 -0.0023161567 0.00165285 -0.0010569316 -0.0075443884 -0.0065482579 0 18826200 -0.0065482592 -0.0065482592 -0.001306108 0.0016787558 -0.00045297082 -0.005144109 -0.0065482592 0 18826300 -0.0065482625 -0.0065482625 -1.3444374e-06 -3.4309546e-07 -3.1337254e-06 -5.5649136e-07 -0.0065482625 0 18826400 -0.0065482643 -0.0065482643 -1.3026801e-06 -3.904597e-06 -1.0723399e-06 1.0688966e-06 -0.0065482643 0 18826500 -0.0065482661 -0.0065482661 -1.264498e-06 -3.8144527e-06 -1.0369383e-06 1.057897e-06 -0.0065482661 0 18826600 -0.0065482678 -0.0065482678 -1.2276884e-06 -3.7188208e-06 -1.010008e-06 1.0457637e-06 -0.0065482678 0 18826700 -0.0065482694 -0.0065482694 -1.192196e-06 -3.625819e-06 -9.8390835e-07 1.0331393e-06 -0.0065482694 0 18826800 -0.0065482709 -0.0065482709 -1.1579651e-06 -3.5353931e-06 -9.5858978e-07 1.0200876e-06 -0.0065482709 0 18826900 -0.0065482724 -0.0065482724 -1.1249422e-06 -3.4474687e-06 -9.3402598e-07 1.006668e-06 -0.0065482724 0 18827000 -0.0065482738 -0.0065482738 -1.093077e-06 -3.3619738e-06 -9.1019167e-07 9.9293464e-07 -0.0065482738 0 18827100 -0.0065482751 -0.0065482751 -1.062321e-06 -3.2788384e-06 -8.8706258e-07 9.7893781e-07 -0.0065482751 0 18827200 -0.0065482764 -0.0065482764 -1.0326287e-06 -3.1979943e-06 -8.6461532e-07 9.6472357e-07 -0.0065482764 0 18827300 -0.0065482776 -0.0065482776 -1.0039562e-06 -3.1193756e-06 -8.4282739e-07 9.5033426e-07 -0.0065482776 0 18827400 -0.0065482787 -0.0065482787 -9.7626219e-07 -3.0429182e-06 -8.2167714e-07 9.3580877e-07 -0.0065482787 0 18827500 -0.0065482798 -0.0065482798 -9.4950695e-07 -2.9685598e-06 -8.0114371e-07 9.211827e-07 -0.0065482798 0 18827600 -0.0065482809 -0.0065482809 -9.2365281e-07 -2.8962401e-06 -7.8120702e-07 9.0648869e-07 -0.0065482809 0 18827700 -0.0065482819 -0.0065482819 -8.9866382e-07 -2.8259003e-06 -7.618477e-07 8.9175654e-07 -0.0065482819 0 18827800 -0.0065482828 -0.0065482828 -8.7450571e-07 -2.7574835e-06 -7.4304712e-07 8.7701349e-07 -0.0065482828 0 18827900 -0.0065482838 -0.0065482838 -8.5114578e-07 -2.6909344e-06 -7.247873e-07 8.6228433e-07 -0.0065482838 0 18828000 -0.0065482847 -0.0065482847 -8.2855284e-07 -2.6261993e-06 -7.070509e-07 8.4759165e-07 -0.0065482847 0 18828100 -0.0065482855 -0.0065482855 -8.0669711e-07 -2.563226e-06 -6.8982122e-07 8.3295593e-07 -0.0065482855 0 18828200 -0.0065482863 -0.0065482863 -7.8555017e-07 -2.5019641e-06 -6.7308216e-07 8.1839573e-07 -0.0065482863 0 18828300 -0.0065482871 -0.0065482871 -7.6508485e-07 -2.4423643e-06 -6.5681814e-07 8.0392785e-07 -0.0065482871 0 18828400 -0.0065482878 -0.0065482878 -7.4527522e-07 -2.3843788e-06 -6.4101419e-07 7.8956739e-07 -0.0065482878 0 18828500 -0.0065482886 -0.0065482886 -7.2609649e-07 -2.3279616e-06 -6.2565584e-07 7.7532794e-07 -0.0065482886 0 18828600 -0.0065482892 -0.0065482892 -7.0752496e-07 -2.2730675e-06 -6.1072909e-07 7.6122169e-07 -0.0065482892 0 18828700 -0.0065482899 -0.0065482899 -6.8953797e-07 -2.2196529e-06 -5.9622049e-07 7.4725947e-07 -0.0065482899 0 18828800 -0.0065482905 -0.0065482905 -6.7211383e-07 -2.1676754e-06 -5.82117e-07 7.3345093e-07 -0.0065482905 0 18828900 -0.0065482912 -0.0065482912 -6.5523181e-07 -2.117094e-06 -5.6840605e-07 7.1980461e-07 -0.0065482912 0 18829000 -0.0065482917 -0.0065482917 -6.3887205e-07 -2.0678686e-06 -5.5507551e-07 7.0632796e-07 -0.0065482917 0 18829100 -0.0065482923 -0.0065482923 -6.2301554e-07 -2.0199605e-06 -5.4211363e-07 6.9302751e-07 -0.0065482923 0 18829200 -0.0065482929 -0.0065482929 -6.0764408e-07 -1.9733321e-06 -5.2950909e-07 6.7990892e-07 -0.0065482929 0 18829300 -0.0065482934 -0.0065482934 -5.9274023e-07 -1.9279467e-06 -5.1725093e-07 6.6697699e-07 -0.0065482934 0 18829400 -0.0065482939 -0.0065482939 -5.7828726e-07 -1.883769e-06 -5.0532858e-07 6.5423585e-07 -0.0065482939 0 18829500 -0.0065482944 -0.0065482944 -5.6426917e-07 -1.8407646e-06 -4.937318e-07 6.4168885e-07 -0.0065482944 0 18829600 -0.0065482948 -0.0065482948 -5.5067059e-07 -1.7988998e-06 -4.824507e-07 6.2933877e-07 -0.0065482948 0 18829700 -0.0065482953 -0.0065482953 -5.374768e-07 -1.7581424e-06 -4.7147573e-07 6.1718777e-07 -0.0065482953 0 18829800 -0.0065482957 -0.0065482957 -5.2467366e-07 -1.7184609e-06 -4.6079763e-07 6.0523751e-07 -0.0065482957 0 18829900 -0.0065482962 -0.0065482962 -5.1224761e-07 -1.6798245e-06 -4.5040748e-07 5.9348916e-07 -0.0065482962 0 18830000 -0.0065482966 -0.0065482966 -5.0018564e-07 -1.6422037e-06 -4.4029663e-07 5.8194341e-07 -0.0065482966 0 18830100 -0.006548297 -0.006548297 -4.8847524e-07 -1.6055696e-06 -4.304567e-07 5.7060058e-07 -0.006548297 0 18830200 -0.0065482973 -0.0065482973 -4.7710441e-07 -1.5698942e-06 -4.2087961e-07 5.594606e-07 -0.0065482973 0 18830300 -0.0065482977 -0.0065482977 -4.6606164e-07 -1.5351504e-06 -4.1155753e-07 5.4852306e-07 -0.0065482977 0 18830400 -0.0065482981 -0.0065482981 -4.5533583e-07 -1.5013119e-06 -4.024829e-07 5.3778727e-07 -0.0065482981 0 18830500 -0.0065482984 -0.0065482984 -4.4491633e-07 -1.4683529e-06 -3.9364836e-07 5.2725224e-07 -0.0065482984 0 18830600 -0.0065482988 -0.0065482988 -4.3479293e-07 -1.4362487e-06 -3.8504683e-07 5.1691671e-07 -0.0065482988 0 18830700 -0.0065482991 -0.0065482991 -4.2495577e-07 -1.4049751e-06 -3.7667146e-07 5.0677923e-07 -0.0065482991 0 18830800 -0.0065482994 -0.0065482994 -4.1539539e-07 -1.3745087e-06 -3.6851558e-07 4.9683812e-07 -0.0065482994 0 18830900 -0.0065482997 -0.0065482997 -4.0610268e-07 -1.3448268e-06 -3.6057275e-07 4.8709155e-07 -0.0065482997 0 18831000 -0.0065483 -0.0065483 -3.970689e-07 -1.3159074e-06 -3.5283677e-07 4.7753748e-07 -0.0065483 0 18831100 -0.0065483003 -0.0065483003 -3.8828558e-07 -1.2877289e-06 -3.4530157e-07 4.6817377e-07 -0.0065483003 0 18831200 -0.0065483006 -0.0065483006 -3.7974462e-07 -1.2602707e-06 -3.3796132e-07 4.5899812e-07 -0.0065483006 0 18831300 -0.0065483008 -0.0065483008 -3.7143821e-07 -1.2335124e-06 -3.3081036e-07 4.5000814e-07 -0.0065483008 0 18831400 -0.0065483011 -0.0065483011 -3.6335881e-07 -1.2074345e-06 -3.2384323e-07 4.4120133e-07 -0.0065483011 0 18831500 -0.0065483014 -0.0065483014 -3.5549917e-07 -1.182018e-06 -3.1705459e-07 4.325751e-07 -0.0065483014 0 18831600 -0.0065483016 -0.0065483016 -3.4785232e-07 -1.1572444e-06 -3.1043932e-07 4.241268e-07 -0.0065483016 0 18831700 -0.0065483018 -0.0065483018 -3.404115e-07 -1.1330958e-06 -3.0399241e-07 4.158537e-07 -0.0065483018 0 18831800 -0.0065483021 -0.0065483021 -3.3317023e-07 -1.1095547e-06 -2.9770906e-07 4.0775307e-07 -0.0065483021 0 18831900 -0.0065483023 -0.0065483023 -3.2612227e-07 -1.0866043e-06 -2.9158458e-07 3.9982206e-07 -0.0065483023 0 18832000 -0.0065483025 -0.0065483025 -3.1926156e-07 -1.0642281e-06 -2.8561444e-07 3.9205782e-07 -0.0065483025 0 18832100 -0.0065483027 -0.0065483027 -3.1258229e-07 -1.0424102e-06 -2.7979423e-07 3.8445752e-07 -0.0065483027 0 18832200 -0.006548303 -0.006548303 -3.0607885e-07 -1.0211351e-06 -2.7411971e-07 3.7701824e-07 -0.006548303 0 18832300 -0.0065483032 -0.0065483032 -2.9974582e-07 -1.0003878e-06 -2.6858675e-07 3.6973709e-07 -0.0065483032 0 18832400 -0.0065483034 -0.0065483034 -2.9357798e-07 -9.8015376e-07 -2.6319135e-07 3.6261116e-07 -0.0065483034 0 18832500 -0.0065483036 -0.0065483036 -2.8757028e-07 -9.6041879e-07 -2.5792963e-07 3.5563757e-07 -0.0065483036 0 18832600 -0.0065483038 -0.0065483038 -2.8171785e-07 -9.4116912e-07 -2.5279781e-07 3.4881338e-07 -0.0065483038 0 18832700 -0.0065483039 -0.0065483039 -2.76016e-07 -9.2239145e-07 -2.4779228e-07 3.4213574e-07 -0.0065483039 0 18832800 -0.0065483041 -0.0065483041 -2.7046016e-07 -9.0407275e-07 -2.4290948e-07 3.3560175e-07 -0.0065483041 0 18832900 -0.0065483043 -0.0065483043 -2.6504598e-07 -8.8620051e-07 -2.38146e-07 3.2920855e-07 -0.0065483043 0 18833000 -0.0065483045 -0.0065483045 -2.5976921e-07 -8.6876246e-07 -2.334985e-07 3.2295334e-07 -0.0065483045 0 18833100 -0.0065483046 -0.0065483046 -2.5462575e-07 -8.5174674e-07 -2.2896377e-07 3.1683326e-07 -0.0065483046 0 18833200 -0.0065483048 -0.0065483048 -2.4961165e-07 -8.3514184e-07 -2.2453867e-07 3.1084555e-07 -0.0065483048 0 18833300 -0.006548305 -0.006548305 -2.447231e-07 -8.1893658e-07 -2.2022017e-07 3.0498746e-07 -0.006548305 0 18833400 -0.0065483051 -0.0065483051 -2.3995639e-07 -8.0312007e-07 -2.1600535e-07 2.9925625e-07 -0.0065483051 0 18833500 -0.0065483053 -0.0065483053 -2.3530796e-07 -7.8768177e-07 -2.1189134e-07 2.9364923e-07 -0.0065483053 0 18833600 -0.0065483054 -0.0065483054 -2.3077435e-07 -7.7261144e-07 -2.0787537e-07 2.8816376e-07 -0.0065483054 0 18833700 -0.0065483056 -0.0065483056 -2.2635222e-07 -7.5789912e-07 -2.0395476e-07 2.8279721e-07 -0.0065483056 0 18833800 -0.0065483057 -0.0065483057 -2.2203835e-07 -7.4353515e-07 -2.001269e-07 2.7754699e-07 -0.0065483057 0 18833900 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0 18835700 -0.006548308 -0.006548308 -1.5702932e-07 -5.257878e-07 -1.420631e-07 1.9676294e-07 -0.006548308 0 18835800 -0.0065483081 -0.0065483081 -1.543404e-07 -5.167355e-07 -1.3964647e-07 1.9336078e-07 -0.0065483081 0 18835900 -0.0065483082 -0.0065483082 -1.5171135e-07 -5.078818e-07 -1.3728253e-07 1.9003029e-07 -0.0065483082 0 18836000 -0.0065483083 -0.0065483083 -1.4914056e-07 -4.9922157e-07 -1.3496991e-07 1.8676981e-07 -0.0065483083 0 18836100 -0.0065483084 -0.0065483084 -1.466265e-07 -4.907499e-07 -1.327073e-07 1.8357769e-07 -0.0065483084 0 18836196 -0.0065483085 -0.0065483085 -1.4426497e-07 -4.8278994e-07 -1.3058106e-07 1.8057608e-07 -0.0065483085 0 Loop time of 43.803 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654825785331 -0.0065483084836 -0.00654830848452 Force two-norm initial, final = 2.11049e-05 9.58529e-07 Force max component initial, final = 1.99553e-05 1.81585e-07 Final line search alpha, max atom move = 1 1.81585e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0599 | 1.0599 | 1.0599 | 0.0 | 2.42 Output | 0.080996 | 0.080996 | 0.080996 | 0.0 | 0.18 Modify | 0.088103 | 0.088103 | 0.088103 | 0.0 | 0.20 Other | | 3.158 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18836196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18836196 -0.0065502702 -0.0065502702 -0.0027851253 0.0025001601 -0.0013184709 -0.0095370653 -0.0065502702 0 18836200 -0.0065502724 -0.0065502724 -0.0015709831 0.0024131332 -0.00059537394 -0.0065307085 -0.0065502724 0 18836300 -0.006550278 -0.006550278 -1.7810345e-06 4.8656199e-07 -4.6104647e-06 -1.2192007e-06 -0.006550278 0 18836400 -0.0065502812 -0.0065502812 -1.7268326e-06 -4.5498171e-06 -1.5717928e-06 9.4111212e-07 -0.0065502812 0 18836500 -0.0065502843 -0.0065502843 -1.6768056e-06 -4.4532427e-06 -1.5222506e-06 9.4507655e-07 -0.0065502843 0 18836600 -0.0065502872 -0.0065502872 -1.6286127e-06 -4.3478089e-06 -1.4847706e-06 9.4674153e-07 -0.0065502872 0 18836700 -0.00655029 -0.00655029 -1.5821779e-06 -4.2451561e-06 -1.4484119e-06 9.4703439e-07 -0.00655029 0 18836800 -0.0065502927 -0.0065502927 -1.5374245e-06 -4.1452379e-06 -1.4131067e-06 9.460712e-07 -0.0065502927 0 18836900 -0.0065502952 -0.0065502952 -1.4942796e-06 -4.0479783e-06 -1.3788205e-06 9.4396015e-07 -0.0065502952 0 18837000 -0.0065502977 -0.0065502977 -1.4526739e-06 -3.9533036e-06 -1.34552e-06 9.4080193e-07 -0.0065502977 0 18837100 -0.0065503 -0.0065503 -1.4125417e-06 -3.8611421e-06 -1.3131733e-06 9.366902e-07 -0.0065503 0 18837200 -0.0065503022 -0.0065503022 -1.3738205e-06 -3.7714239e-06 -1.2817495e-06 9.3171209e-07 -0.0065503022 0 18837300 -0.0065503044 -0.0065503044 -1.3364507e-06 -3.6840815e-06 -1.251219e-06 9.2594854e-07 -0.0065503044 0 18837400 -0.0065503064 -0.0065503064 -1.3003758e-06 -3.5990489e-06 -1.2215533e-06 9.1947485e-07 -0.0065503064 0 18837500 -0.0065503084 -0.0065503084 -1.265542e-06 -3.5162622e-06 -1.1927248e-06 9.1236088e-07 -0.0065503084 0 18837600 -0.0065503103 -0.0065503103 -1.2318981e-06 -3.4356591e-06 -1.1647069e-06 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-9.4509046e-07 8.1819792e-07 -0.0065503242 0 18838600 -0.0065503254 -0.0065503254 -9.5123559e-07 -2.7372294e-06 -9.239114e-07 8.0743404e-07 -0.0065503254 0 18838700 -0.0065503266 -0.0065503266 -9.2791776e-07 -2.6770062e-06 -9.0330613e-07 7.9655908e-07 -0.0065503266 0 18838800 -0.0065503278 -0.0065503278 -9.0533402e-07 -2.6183431e-06 -8.8325733e-07 7.8559837e-07 -0.0065503278 0 18838900 -0.0065503289 -0.0065503289 -8.8345667e-07 -2.5611971e-06 -8.6374817e-07 7.7457525e-07 -0.0065503289 0 18839000 -0.00655033 -0.00655033 -8.6225926e-07 -2.5055264e-06 -8.4476249e-07 7.635111e-07 -0.00655033 0 18839100 -0.0065503311 -0.0065503311 -8.4171646e-07 -2.4512903e-06 -8.2628459e-07 7.5242554e-07 -0.0065503311 0 18839200 -0.0065503321 -0.0065503321 -8.2180407e-07 -2.3984495e-06 -8.0829931e-07 7.4133656e-07 -0.0065503321 0 18839300 -0.0065503331 -0.0065503331 -8.0249891e-07 -2.3469654e-06 -7.9079198e-07 7.3026062e-07 -0.0065503331 0 18839400 -0.006550334 -0.006550334 -7.8377885e-07 -2.2968008e-06 -7.7374844e-07 7.192127e-07 -0.006550334 0 18839500 -0.006550335 -0.006550335 -7.6562264e-07 -2.2479195e-06 -7.5715495e-07 7.082065e-07 -0.006550335 0 18839600 -0.0065503358 -0.0065503358 -7.4800998e-07 -2.2002861e-06 -7.4099825e-07 6.9725445e-07 -0.0065503358 0 18839700 -0.0065503367 -0.0065503367 -7.309214e-07 -2.1538665e-06 -7.252655e-07 6.8636785e-07 -0.0065503367 0 18839800 -0.0065503375 -0.0065503375 -7.1433824e-07 -2.1086274e-06 -7.0994424e-07 6.7555689e-07 -0.0065503375 0 18839900 -0.0065503383 -0.0065503383 -6.9824265e-07 -2.0645363e-06 -6.9502247e-07 6.6483082e-07 -0.0065503383 0 18840000 -0.0065503391 -0.0065503391 -6.8261748e-07 -2.0215619e-06 -6.8048852e-07 6.5419793e-07 -0.0065503391 0 18840100 -0.0065503399 -0.0065503399 -6.6744631e-07 -1.9796735e-06 -6.6633113e-07 6.4366567e-07 -0.0065503399 0 18840200 -0.0065503406 -0.0065503406 -6.5271337e-07 -1.9388414e-06 -6.5253936e-07 6.3324067e-07 -0.0065503406 0 18840300 -0.0065503413 -0.0065503413 -6.3840354e-07 -1.8990368e-06 -6.3910265e-07 6.2292886e-07 -0.0065503413 0 18840400 -0.006550342 -0.006550342 -6.2450231e-07 -1.8602317e-06 -6.2601074e-07 6.1273546e-07 -0.006550342 0 18840500 -0.0065503426 -0.0065503426 -6.1099575e-07 -1.8223986e-06 -6.1325373e-07 6.0266507e-07 -0.0065503426 0 18840600 -0.0065503433 -0.0065503433 -5.9787048e-07 -1.7855111e-06 -6.00822e-07 5.9272167e-07 -0.0065503433 0 18840700 -0.0065503439 -0.0065503439 -5.8511366e-07 -1.7495435e-06 -5.8870624e-07 5.8290875e-07 -0.0065503439 0 18840800 -0.0065503445 -0.0065503445 -5.7271293e-07 -1.7144707e-06 -5.7689742e-07 5.7322928e-07 -0.0065503445 0 18840900 -0.0065503451 -0.0065503451 -5.6065642e-07 -1.6802682e-06 -5.653868e-07 5.6368579e-07 -0.0065503451 0 18841000 -0.0065503457 -0.0065503457 -5.4893275e-07 -1.6469126e-06 -5.5416592e-07 5.5428031e-07 -0.0065503457 0 18841100 -0.0065503463 -0.0065503463 -5.3753095e-07 -1.6143808e-06 -5.4322657e-07 5.4501456e-07 -0.0065503463 0 18841200 -0.0065503468 -0.0065503468 -5.2644045e-07 -1.5826504e-06 -5.3256077e-07 5.3588985e-07 -0.0065503468 0 18841300 -0.0065503473 -0.0065503473 -5.1565114e-07 -1.5516998e-06 -5.2216082e-07 5.2690719e-07 -0.0065503473 0 18841400 -0.0065503479 -0.0065503479 -5.0515325e-07 -1.5215078e-06 -5.1201924e-07 5.1806727e-07 -0.0065503479 0 18841500 -0.0065503484 -0.0065503484 -4.9493738e-07 -1.4920538e-06 -5.0212878e-07 5.0937048e-07 -0.0065503484 0 18841600 -0.0065503488 -0.0065503488 -4.8499449e-07 -1.463318e-06 -4.9248239e-07 5.0081698e-07 -0.0065503488 0 18841700 -0.0065503493 -0.0065503493 -4.7531588e-07 -1.435281e-06 -4.8307328e-07 4.9240669e-07 -0.0065503493 0 18841800 -0.0065503498 -0.0065503498 -4.6589316e-07 -1.407924e-06 -4.7389481e-07 4.8413931e-07 -0.0065503498 0 18841900 -0.0065503502 -0.0065503502 -4.5671826e-07 -1.3812285e-06 -4.6494059e-07 4.7601435e-07 -0.0065503502 0 18842000 -0.0065503507 -0.0065503507 -4.4778341e-07 -1.355177e-06 -4.562044e-07 4.6803113e-07 -0.0065503507 0 18842100 -0.0065503511 -0.0065503511 -4.3908109e-07 -1.3297519e-06 -4.476802e-07 4.6018883e-07 -0.0065503511 0 18842200 -0.0065503515 -0.0065503515 -4.3060407e-07 -1.3049366e-06 -4.3936212e-07 4.5248649e-07 -0.0065503515 0 18842300 -0.006550352 -0.006550352 -4.223454e-07 -1.2807147e-06 -4.312445e-07 4.4492297e-07 -0.006550352 0 18842400 -0.0065503524 -0.0065503524 -4.1429836e-07 -1.2570703e-06 -4.2332184e-07 4.3749706e-07 -0.0065503524 0 18842500 -0.0065503527 -0.0065503527 -4.0645645e-07 -1.233988e-06 -4.1558878e-07 4.3020742e-07 -0.0065503527 0 18842600 -0.0065503531 -0.0065503531 -3.9881344e-07 -1.2114528e-06 -4.0804015e-07 4.2305262e-07 -0.0065503531 0 18842700 -0.0065503535 -0.0065503535 -3.9136327e-07 -1.1894501e-06 -4.0067089e-07 4.1603115e-07 -0.0065503535 0 18842800 -0.0065503539 -0.0065503539 -3.8410015e-07 -1.1679657e-06 -3.9347614e-07 4.0914141e-07 -0.0065503539 0 18842900 -0.0065503542 -0.0065503542 -3.7701843e-07 -1.1469859e-06 -3.8645115e-07 4.0238177e-07 -0.0065503542 0 18843000 -0.0065503546 -0.0065503546 -3.7011272e-07 -1.1264973e-06 -3.7959133e-07 3.9575048e-07 -0.0065503546 0 18843100 -0.0065503549 -0.0065503549 -3.6337774e-07 -1.1064868e-06 -3.7289221e-07 3.8924581e-07 -0.0065503549 0 18843200 -0.0065503553 -0.0065503553 -3.5680846e-07 -1.0869419e-06 -3.6634944e-07 3.8286594e-07 -0.0065503553 0 18843300 -0.0065503556 -0.0065503556 -3.5039998e-07 -1.0678501e-06 -3.5995883e-07 3.7660903e-07 -0.0065503556 0 18843400 -0.0065503559 -0.0065503559 -3.4414759e-07 -1.0491997e-06 -3.5371631e-07 3.7047322e-07 -0.0065503559 0 18843500 -0.0065503562 -0.0065503562 -3.3804671e-07 -1.0309788e-06 -3.4761787e-07 3.6445659e-07 -0.0065503562 0 18843600 -0.0065503565 -0.0065503565 -3.3209294e-07 -1.0131764e-06 -3.416597e-07 3.5855726e-07 -0.0065503565 0 18843700 -0.0065503568 -0.0065503568 -3.2628201e-07 -9.9578126e-07 -3.3583804e-07 3.5277326e-07 -0.0065503568 0 18843800 -0.0065503571 -0.0065503571 -3.2060981e-07 -9.7878287e-07 -3.3014927e-07 3.471027e-07 -0.0065503571 0 18843900 -0.0065503574 -0.0065503574 -3.1507236e-07 -9.6217079e-07 -3.2458986e-07 3.4154358e-07 -0.0065503574 0 18844000 -0.0065503577 -0.0065503577 -3.096658e-07 -9.4593497e-07 -3.191564e-07 3.3609398e-07 -0.0065503577 0 18844100 -0.006550358 -0.006550358 -3.0438638e-07 -9.3006556e-07 -3.1384554e-07 3.3075194e-07 -0.006550358 0 18844200 -0.0065503582 -0.0065503582 -2.9923053e-07 -9.1455306e-07 -3.0865406e-07 3.2551554e-07 -0.0065503582 0 18844300 -0.0065503585 -0.0065503585 -2.9419474e-07 -8.993882e-07 -3.0357883e-07 3.2038282e-07 -0.0065503585 0 18844400 -0.0065503588 -0.0065503588 -2.8927563e-07 -8.8456195e-07 -2.9861679e-07 3.1535186e-07 -0.0065503588 0 18844500 -0.006550359 -0.006550359 -2.8446995e-07 -8.7006559e-07 -2.9376501e-07 3.1042074e-07 -0.006550359 0 18844600 -0.0065503593 -0.0065503593 -2.7977453e-07 -8.5589055e-07 -2.8902058e-07 3.0558755e-07 -0.0065503593 0 18844700 -0.0065503595 -0.0065503595 -2.751863e-07 -8.4202859e-07 -2.8438072e-07 3.0085041e-07 -0.0065503595 0 18844800 -0.0065503598 -0.0065503598 -2.707023e-07 -8.2847163e-07 -2.7984272e-07 2.9620745e-07 -0.0065503598 0 18844900 -0.00655036 -0.00655036 -2.6631967e-07 -8.1521188e-07 -2.7540395e-07 2.9165681e-07 -0.00655036 0 18845000 -0.0065503602 -0.0065503602 -2.6203562e-07 -8.0224169e-07 -2.7106183e-07 2.8719666e-07 -0.0065503602 0 18845100 -0.0065503605 -0.0065503605 -2.5784745e-07 -7.8955368e-07 -2.6681387e-07 2.828252e-07 -0.0065503605 0 18845200 -0.0065503607 -0.0065503607 -2.5375257e-07 -7.7714065e-07 -2.6265767e-07 2.7854062e-07 -0.0065503607 0 18845300 -0.0065503609 -0.0065503609 -2.4974843e-07 -7.6499559e-07 -2.5859087e-07 2.7434117e-07 -0.0065503609 0 18845400 -0.0065503611 -0.0065503611 -2.4583258e-07 -7.5311168e-07 -2.5461117e-07 2.7022511e-07 -0.0065503611 0 18845500 -0.0065503614 -0.0065503614 -2.4200268e-07 -7.4148235e-07 -2.5071639e-07 2.6619069e-07 -0.0065503614 0 18845600 -0.0065503616 -0.0065503616 -2.3825639e-07 -7.3010111e-07 -2.4690432e-07 2.6223626e-07 -0.0065503616 0 18845700 -0.0065503618 -0.0065503618 -2.3459149e-07 -7.1896172e-07 -2.4317289e-07 2.5836014e-07 -0.0065503618 0 18845800 -0.006550362 -0.006550362 -2.3100583e-07 -7.080581e-07 -2.3952006e-07 2.5456067e-07 -0.006550362 0 18845900 -0.0065503622 -0.0065503622 -2.274973e-07 -6.9738431e-07 -2.3594384e-07 2.5083626e-07 -0.0065503622 0 18846000 -0.0065503624 -0.0065503624 -2.2406387e-07 -6.8693461e-07 -2.3244231e-07 2.4718532e-07 -0.0065503624 0 18846100 -0.0065503626 -0.0065503626 -2.2070356e-07 -6.7670338e-07 -2.2901359e-07 2.4360628e-07 -0.0065503626 0 18846196 -0.0065503628 -0.0065503628 -2.175447e-07 -6.6708188e-07 -2.2578883e-07 2.4023661e-07 -0.0065503628 0 Loop time of 43.8001 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655027019652 -0.00655036274834 -0.00655036275023 Force two-norm initial, final = 2.69595e-05 1.37495e-06 Force max component initial, final = 2.52216e-05 3.38358e-07 Final line search alpha, max atom move = 1 3.38358e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.847 | 39.847 | 39.847 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96876 | 0.96876 | 0.96876 | 0.0 | 2.21 Output | 0.023794 | 0.023794 | 0.023794 | 0.0 | 0.05 Modify | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.24 Other | | 2.856 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18846196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18846196 -0.0065528222 -0.0065528222 -0.0034713632 0.0025143255 -0.0016568382 -0.011271577 -0.0065528222 0 18846200 -0.0065528252 -0.0065528252 -0.0019574911 0.0025548718 -0.00073511023 -0.0076922349 -0.0065528252 0 18846300 -0.0065528332 -0.0065528332 -2.1498613e-06 9.9376029e-07 -5.4333649e-06 -2.0099794e-06 -0.0065528332 0 18846400 -0.0065528381 -0.0065528381 -2.0846194e-06 -4.6686624e-06 -2.1588567e-06 5.7366086e-07 -0.0065528381 0 18846500 -0.0065528427 -0.0065528427 -2.0245658e-06 -4.5752553e-06 -2.0962121e-06 5.9776996e-07 -0.0065528427 0 18846600 -0.0065528472 -0.0065528472 -1.9667556e-06 -4.4715625e-06 -2.046982e-06 6.1827759e-07 -0.0065528472 0 18846700 -0.0065528514 -0.0065528514 -1.9110917e-06 -4.3705222e-06 -1.9991661e-06 6.3641322e-07 -0.0065528514 0 18846800 -0.0065528555 -0.0065528555 -1.8574784e-06 -4.2720962e-06 -1.9526857e-06 6.5234668e-07 -0.0065528555 0 18846900 -0.0065528594 -0.0065528594 -1.8058251e-06 -4.1762136e-06 -1.9074985e-06 6.6623666e-07 -0.0065528594 0 18847000 -0.0065528632 -0.0065528632 -1.7560458e-06 -4.0828051e-06 -1.8635639e-06 6.7823171e-07 -0.0065528632 0 18847100 -0.0065528668 -0.0065528668 -1.7080586e-06 -3.9918037e-06 -1.8208427e-06 6.8847073e-07 -0.0065528668 0 18847200 -0.0065528702 -0.0065528702 -1.6617858e-06 -3.9031441e-06 -1.7792971e-06 6.9708367e-07 -0.0065528702 0 18847300 -0.0065528736 -0.0065528736 -1.6171538e-06 -3.8167629e-06 -1.7388906e-06 7.0419201e-07 -0.0065528736 0 18847400 -0.0065528768 -0.0065528768 -1.5740924e-06 -3.7325984e-06 -1.6995882e-06 7.0990936e-07 -0.0065528768 0 18847500 -0.0065528798 -0.0065528798 -1.5325349e-06 -3.6505906e-06 -1.661356e-06 7.143419e-07 -0.0065528798 0 18847600 -0.0065528828 -0.0065528828 -1.4924179e-06 -3.5706814e-06 -1.6241612e-06 7.175889e-07 -0.0065528828 0 18847700 -0.0065528856 -0.0065528856 -1.4536811e-06 -3.492814e-06 -1.5879724e-06 7.1974304e-07 -0.0065528856 0 18847800 -0.0065528883 -0.0065528883 -1.4162672e-06 -3.4169335e-06 -1.552759e-06 7.2089096e-07 -0.0065528883 0 18847900 -0.0065528909 -0.0065528909 -1.3801214e-06 -3.3429862e-06 -1.5184916e-06 7.2111353e-07 -0.0065528909 0 18848000 -0.0065528935 -0.0065528935 -1.3451919e-06 -3.2709201e-06 -1.4851418e-06 7.2048628e-07 -0.0065528935 0 18848100 -0.0065528959 -0.0065528959 -1.311429e-06 -3.2006846e-06 -1.4526821e-06 7.1907968e-07 -0.0065528959 0 18848200 -0.0065528983 -0.0065528983 -1.2787857e-06 -3.1322305e-06 -1.4210861e-06 7.1695952e-07 -0.0065528983 0 18848300 -0.0065529005 -0.0065529005 -1.2472169e-06 -3.0655098e-06 -1.3903279e-06 7.1418714e-07 -0.0065529005 0 18848400 -0.0065529027 -0.0065529027 -1.2166798e-06 -3.0004761e-06 -1.3603829e-06 7.1081974e-07 -0.0065529027 0 18848500 -0.0065529048 -0.0065529048 -1.1871335e-06 -2.9370839e-06 -1.3312271e-06 7.0691066e-07 -0.0065529048 0 18848600 -0.0065529069 -0.0065529069 -1.158539e-06 -2.8752894e-06 -1.3028372e-06 7.0250959e-07 -0.0065529069 0 18848700 -0.0065529088 -0.0065529088 -1.1308592e-06 -2.8150496e-06 -1.2751908e-06 6.9766282e-07 -0.0065529088 0 18848800 -0.0065529107 -0.0065529107 -1.1040586e-06 -2.756323e-06 -1.2482663e-06 6.9241343e-07 -0.0065529107 0 18848900 -0.0065529126 -0.0065529126 -1.0781033e-06 -2.6990689e-06 -1.2220426e-06 6.8680152e-07 -0.0065529126 0 18849000 -0.0065529144 -0.0065529144 -1.0529609e-06 -2.6432479e-06 -1.1964993e-06 6.8086442e-07 -0.0065529144 0 18849100 -0.0065529161 -0.0065529161 -1.0286006e-06 -2.5888218e-06 -1.1716168e-06 6.746368e-07 -0.0065529161 0 18849200 -0.0065529178 -0.0065529178 -1.0049928e-06 -2.5357532e-06 -1.1473761e-06 6.6815089e-07 -0.0065529178 0 18849300 -0.0065529194 -0.0065529194 -9.8210934e-07 -2.4840059e-06 -1.1237587e-06 6.6143664e-07 -0.0065529194 0 18849400 -0.0065529209 -0.0065529209 -9.5992319e-07 -2.4335446e-06 -1.1007467e-06 6.5452182e-07 -0.0065529209 0 18849500 -0.0065529225 -0.0065529225 -9.3840855e-07 -2.384335e-06 -1.0783229e-06 6.4743221e-07 -0.0065529225 0 18849600 -0.0065529239 -0.0065529239 -9.1754077e-07 -2.3363437e-06 -1.0564703e-06 6.401917e-07 -0.0065529239 0 18849700 -0.0065529254 -0.0065529254 -8.9729622e-07 -2.2895381e-06 -1.0351729e-06 6.3282242e-07 -0.0065529254 0 18849800 -0.0065529268 -0.0065529268 -8.7765231e-07 -2.2438869e-06 -1.0144149e-06 6.2534484e-07 -0.0065529268 0 18849900 -0.0065529281 -0.0065529281 -8.5858738e-07 -2.1993591e-06 -9.9418098e-07 6.1777792e-07 -0.0065529281 0 18850000 -0.0065529294 -0.0065529294 -8.4008073e-07 -2.1559249e-06 -9.7445641e-07 6.1013915e-07 -0.0065529294 0 18850100 -0.0065529307 -0.0065529307 -8.2211248e-07 -2.1135553e-06 -9.5522684e-07 6.024447e-07 -0.0065529307 0 18850200 -0.0065529319 -0.0065529319 -8.0466363e-07 -2.072222e-06 -9.3647838e-07 5.9470945e-07 -0.0065529319 0 18850300 -0.0065529331 -0.0065529331 -7.8771594e-07 -2.0318974e-06 -9.1819757e-07 5.8694714e-07 -0.0065529331 0 18850400 -0.0065529343 -0.0065529343 -7.7125192e-07 -1.9925548e-06 -9.0037135e-07 5.7917037e-07 -0.0065529343 0 18850500 -0.0065529354 -0.0065529354 -7.5525482e-07 -1.9541682e-06 -8.8298705e-07 5.7139077e-07 -0.0065529354 0 18850600 -0.0065529365 -0.0065529365 -7.3970854e-07 -1.9167122e-06 -8.6603239e-07 5.6361898e-07 -0.0065529365 0 18850700 -0.0065529376 -0.0065529376 -7.2459766e-07 -1.8801623e-06 -8.4949547e-07 5.5586474e-07 -0.0065529376 0 18850800 -0.0065529387 -0.0065529387 -7.0990738e-07 -1.8444944e-06 -8.3336473e-07 5.4813696e-07 -0.0065529387 0 18850900 -0.0065529397 -0.0065529397 -6.9562345e-07 -1.8096852e-06 -8.1762893e-07 5.404438e-07 -0.0065529397 0 18851000 -0.0065529407 -0.0065529407 -6.8173223e-07 -1.7757121e-06 -8.0227724e-07 5.3279266e-07 -0.0065529407 0 18851100 -0.0065529417 -0.0065529417 -6.6822061e-07 -1.7425531e-06 -7.8729908e-07 5.2519029e-07 -0.0065529417 0 18851200 -0.0065529426 -0.0065529426 -6.5507598e-07 -1.7101865e-06 -7.7268421e-07 5.176428e-07 -0.0065529426 0 18851300 -0.0065529436 -0.0065529436 -6.4228624e-07 -1.6785917e-06 -7.5842271e-07 5.1015572e-07 -0.0065529436 0 18851400 -0.0065529445 -0.0065529445 -6.2983974e-07 -1.6477483e-06 -7.4450493e-07 5.0273403e-07 -0.0065529445 0 18851500 -0.0065529454 -0.0065529454 -6.1772529e-07 -1.6176365e-06 -7.3092151e-07 4.9538219e-07 -0.0065529454 0 18851600 -0.0065529462 -0.0065529462 -6.0593211e-07 -1.5882372e-06 -7.1766336e-07 4.8810423e-07 -0.0065529462 0 18851700 -0.0065529471 -0.0065529471 -5.9444985e-07 -1.5595316e-06 -7.0472166e-07 4.8090371e-07 -0.0065529471 0 18851800 -0.0065529479 -0.0065529479 -5.8326856e-07 -1.5315016e-06 -6.9208787e-07 4.7378377e-07 -0.0065529479 0 18851900 -0.0065529487 -0.0065529487 -5.7237862e-07 -1.5041294e-06 -6.7975364e-07 4.6674721e-07 -0.0065529487 0 18852000 -0.0065529495 -0.0065529495 -5.6177083e-07 -1.477398e-06 -6.6771095e-07 4.5979644e-07 -0.0065529495 0 18852100 -0.0065529503 -0.0065529503 -5.5143627e-07 -1.4512905e-06 -6.5595191e-07 4.5293358e-07 -0.0065529503 0 18852200 -0.006552951 -0.006552951 -5.4136638e-07 -1.4257906e-06 -6.4446895e-07 4.4616045e-07 -0.006552951 0 18852300 -0.0065529518 -0.0065529518 -5.3155293e-07 -1.4008827e-06 -6.3325467e-07 4.3947854e-07 -0.0065529518 0 18852400 -0.0065529525 -0.0065529525 -5.2198794e-07 -1.3765511e-06 -6.223019e-07 4.3288915e-07 -0.0065529525 0 18852500 -0.0065529532 -0.0065529532 -5.1266378e-07 -1.352781e-06 -6.1160366e-07 4.263933e-07 -0.0065529532 0 18852600 -0.0065529539 -0.0065529539 -5.0357305e-07 -1.3295577e-06 -6.0115319e-07 4.1999178e-07 -0.0065529539 0 18852700 -0.0065529546 -0.0065529546 -4.9470862e-07 -1.3068672e-06 -5.9094391e-07 4.1368522e-07 -0.0065529546 0 18852800 -0.0065529553 -0.0065529553 -4.8606364e-07 -1.2846955e-06 -5.8096944e-07 4.0747405e-07 -0.0065529553 0 18852900 -0.0065529559 -0.0065529559 -4.7763147e-07 -1.2630293e-06 -5.7122356e-07 4.013585e-07 -0.0065529559 0 18853000 -0.0065529566 -0.0065529566 -4.6940573e-07 -1.2418556e-06 -5.6170027e-07 3.9533867e-07 -0.0065529566 0 18853100 -0.0065529572 -0.0065529572 -4.6138025e-07 -1.2211616e-06 -5.5239368e-07 3.8941449e-07 -0.0065529572 0 18853200 -0.0065529578 -0.0065529578 -4.5354908e-07 -1.2009349e-06 -5.4329813e-07 3.835858e-07 -0.0065529578 0 18853300 -0.0065529584 -0.0065529584 -4.4590646e-07 -1.1811636e-06 -5.3440809e-07 3.7785228e-07 -0.0065529584 0 18853400 -0.006552959 -0.006552959 -4.3844685e-07 -1.1618359e-06 -5.2571817e-07 3.7221352e-07 -0.006552959 0 18853500 -0.0065529596 -0.0065529596 -4.311649e-07 -1.1429405e-06 -5.1722316e-07 3.6666899e-07 -0.0065529596 0 18853600 -0.0065529602 -0.0065529602 -4.2405542e-07 -1.1244663e-06 -5.08918e-07 3.6121808e-07 -0.0065529602 0 18853700 -0.0065529608 -0.0065529608 -4.1711341e-07 -1.1064026e-06 -5.0079773e-07 3.558601e-07 -0.0065529608 0 18853800 -0.0065529613 -0.0065529613 -4.1033403e-07 -1.0887388e-06 -4.9285758e-07 3.5059429e-07 -0.0065529613 0 18853900 -0.0065529619 -0.0065529619 -4.0371264e-07 -1.0714648e-06 -4.850929e-07 3.454198e-07 -0.0065529619 0 18854000 -0.0065529624 -0.0065529624 -3.9724469e-07 -1.0545707e-06 -4.7749915e-07 3.4033574e-07 -0.0065529624 0 18854100 -0.0065529629 -0.0065529629 -3.9092583e-07 -1.0380467e-06 -4.7007193e-07 3.3534116e-07 -0.0065529629 0 18854200 -0.0065529635 -0.0065529635 -3.8475184e-07 -1.0218836e-06 -4.6280697e-07 3.3043504e-07 -0.0065529635 0 18854300 -0.006552964 -0.006552964 -3.7871864e-07 -1.0060722e-06 -4.5570013e-07 3.2561635e-07 -0.006552964 0 18854400 -0.0065529645 -0.0065529645 -3.7282227e-07 -9.9060351e-07 -4.4874734e-07 3.2088403e-07 -0.0065529645 0 18854500 -0.006552965 -0.006552965 -3.6705892e-07 -9.7546902e-07 -4.4194466e-07 3.1623692e-07 -0.006552965 0 18854600 -0.0065529654 -0.0065529654 -3.6142489e-07 -9.6066028e-07 -4.3528832e-07 3.1167393e-07 -0.0065529654 0 18854700 -0.0065529659 -0.0065529659 -3.559166e-07 -9.4616908e-07 -4.2877455e-07 3.0719384e-07 -0.0065529659 0 18854800 -0.0065529664 -0.0065529664 -3.505306e-07 -9.3198748e-07 -4.2239978e-07 3.0279548e-07 -0.0065529664 0 18854900 -0.0065529669 -0.0065529669 -3.4526351e-07 -9.1810771e-07 -4.1616048e-07 2.9847767e-07 -0.0065529669 0 18855000 -0.0065529673 -0.0065529673 -3.401121e-07 -9.0452222e-07 -4.1005324e-07 2.9423916e-07 -0.0065529673 0 18855100 -0.0065529678 -0.0065529678 -3.3507324e-07 -8.9122369e-07 -4.0407474e-07 2.9007872e-07 -0.0065529678 0 18855200 -0.0065529682 -0.0065529682 -3.3014387e-07 -8.7820498e-07 -3.9822174e-07 2.8599512e-07 -0.0065529682 0 18855300 -0.0065529686 -0.0065529686 -3.2532104e-07 -8.6545911e-07 -3.9249111e-07 2.8198711e-07 -0.0065529686 0 18855400 -0.0065529691 -0.0065529691 -3.2060189e-07 -8.5297933e-07 -3.8687978e-07 2.7805346e-07 -0.0065529691 0 18855500 -0.0065529695 -0.0065529695 -3.1598366e-07 -8.4075907e-07 -3.813848e-07 2.741929e-07 -0.0065529695 0 18855600 -0.0065529699 -0.0065529699 -3.1146367e-07 -8.287919e-07 -3.7600328e-07 2.7040418e-07 -0.0065529699 0 18855700 -0.0065529703 -0.0065529703 -3.0703931e-07 -8.1707161e-07 -3.7073239e-07 2.6668606e-07 -0.0065529703 0 18855800 -0.0065529707 -0.0065529707 -3.0270806e-07 -8.055921e-07 -3.6556939e-07 2.630373e-07 -0.0065529707 0 18855900 -0.0065529711 -0.0065529711 -2.9846749e-07 -7.9434748e-07 -3.6051165e-07 2.5945666e-07 -0.0065529711 0 18856000 -0.0065529715 -0.0065529715 -2.9431522e-07 -7.83332e-07 -3.5555656e-07 2.5594289e-07 -0.0065529715 0 18856100 -0.0065529719 -0.0065529719 -2.9024895e-07 -7.7254006e-07 -3.507016e-07 2.5249481e-07 -0.0065529719 0 18856196 -0.0065529723 -0.0065529723 -2.8642417e-07 -7.6238505e-07 -3.4613277e-07 2.4924531e-07 -0.0065529723 0 Loop time of 43.8755 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655282215033 -0.0065529722619 -0.00655297226569 Force two-norm initial, final = 3.16818e-05 1.94706e-06 Force max component initial, final = 2.98022e-05 4.92597e-07 Final line search alpha, max atom move = 1 4.92597e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.084 | 40.084 | 40.084 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59509 | 0.59509 | 0.59509 | 0.0 | 1.36 Output | 0.044216 | 0.044216 | 0.044216 | 0.0 | 0.10 Modify | 0.031149 | 0.031149 | 0.031149 | 0.0 | 0.07 Other | | 3.121 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18856196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18856196 -0.0065558152 -0.0065558152 -0.0039794642 0.0025835995 -0.0020924295 -0.012429563 -0.0065558152 0 18856200 -0.0065558189 -0.0065558189 -0.0022431704 0.0027127276 -0.00098127386 -0.0084609651 -0.0065558189 0 18856300 -0.0065558292 -0.0065558292 -2.3644346e-06 2.3015209e-06 -6.5684764e-06 -2.8263483e-06 -0.0065558292 0 18856400 -0.0065558356 -0.0065558356 -2.2930443e-06 -4.1379197e-06 -2.8078695e-06 6.6656183e-08 -0.0065558356 0 18856500 -0.0065558418 -0.0065558418 -2.2273778e-06 -4.0612414e-06 -2.7312331e-06 1.1034105e-07 -0.0065558418 0 18856600 -0.0065558477 -0.0065558477 -2.1642011e-06 -3.9720469e-06 -2.6698873e-06 1.4933092e-07 -0.0065558477 0 18856700 -0.0065558534 -0.0065558534 -2.1034032e-06 -3.8850999e-06 -2.6102307e-06 1.85121e-07 -0.0065558534 0 18856800 -0.0065558588 -0.0065558588 -2.0448769e-06 -3.8003772e-06 -2.5521741e-06 2.1792069e-07 -0.0065558588 0 18856900 -0.006555864 -0.006555864 -1.9885202e-06 -3.7178175e-06 -2.4956691e-06 2.4792603e-07 -0.006555864 0 18857000 -0.0065558691 -0.0065558691 -1.9342365e-06 -3.6373616e-06 -2.440669e-06 2.7532106e-07 -0.0065558691 0 18857100 -0.0065558739 -0.0065558739 -1.8819341e-06 -3.5589517e-06 -2.387129e-06 3.0027849e-07 -0.0065558739 0 18857200 -0.0065558786 -0.0065558786 -1.8315257e-06 -3.4825319e-06 -2.3350056e-06 3.2296041e-07 -0.0065558786 0 18857300 -0.0065558831 -0.0065558831 -1.7829288e-06 -3.4080482e-06 -2.2842571e-06 3.4351894e-07 -0.0065558831 0 18857400 -0.0065558874 -0.0065558874 -1.7360646e-06 -3.3354477e-06 -2.2348427e-06 3.6209679e-07 -0.0065558874 0 18857500 -0.0065558916 -0.0065558916 -1.6908584e-06 -3.2646795e-06 -2.1867236e-06 3.7882787e-07 -0.0065558916 0 18857600 -0.0065558956 -0.0065558956 -1.6472393e-06 -3.1956939e-06 -2.1398617e-06 3.9383778e-07 -0.0065558956 0 18857700 -0.0065558995 -0.0065558995 -1.6051397e-06 -3.1284428e-06 -2.0942205e-06 4.0724436e-07 -0.0065558995 0 18857800 -0.0065559032 -0.0065559032 -1.5644953e-06 -3.0628793e-06 -2.0497648e-06 4.1915809e-07 -0.0065559032 0 18857900 -0.0065559068 -0.0065559068 -1.5252452e-06 -2.9989581e-06 -2.0064601e-06 4.2968259e-07 -0.0065559068 0 18858000 -0.0065559103 -0.0065559103 -1.4873312e-06 -2.936635e-06 -1.9642736e-06 4.3891504e-07 -0.0065559103 0 18858100 -0.0065559137 -0.0065559137 -1.4506979e-06 -2.8758671e-06 -1.923173e-06 4.4694652e-07 -0.0065559137 0 18858200 -0.006555917 -0.006555917 -1.4152926e-06 -2.8166128e-06 -1.8831273e-06 4.5386239e-07 -0.006555917 0 18858300 -0.0065559201 -0.0065559201 -1.3810652e-06 -2.7588316e-06 -1.8441067e-06 4.5974267e-07 -0.0065559201 0 18858400 -0.0065559232 -0.0065559232 -1.3479679e-06 -2.7024841e-06 -1.8060819e-06 4.6466235e-07 -0.0065559232 0 18858500 -0.0065559261 -0.0065559261 -1.3159551e-06 -2.6475321e-06 -1.7690247e-06 4.6869166e-07 -0.0065559261 0 18858600 -0.006555929 -0.006555929 -1.2849834e-06 -2.5939385e-06 -1.732908e-06 4.7189641e-07 -0.006555929 0 18858700 -0.0065559318 -0.0065559318 -1.2550114e-06 -2.5416671e-06 -1.6977053e-06 4.7433818e-07 -0.0065559318 0 18858800 -0.0065559345 -0.0065559345 -1.2259997e-06 -2.4906828e-06 -1.6633909e-06 4.760747e-07 -0.0065559345 0 18858900 -0.0065559371 -0.0065559371 -1.1979105e-06 -2.4409514e-06 -1.62994e-06 4.7715995e-07 -0.0065559371 0 18859000 -0.0065559396 -0.0065559396 -1.170708e-06 -2.3924398e-06 -1.5973286e-06 4.7764449e-07 -0.0065559396 0 18859100 -0.006555942 -0.006555942 -1.1443578e-06 -2.3451156e-06 -1.5655333e-06 4.7757558e-07 -0.006555942 0 18859200 -0.0065559444 -0.0065559444 -1.1188271e-06 -2.2989475e-06 -1.5345314e-06 4.7699747e-07 -0.0065559444 0 18859300 -0.0065559467 -0.0065559467 -1.0940848e-06 -2.2539049e-06 -1.5043011e-06 4.7595152e-07 -0.0065559467 0 18859400 -0.006555949 -0.006555949 -1.0701009e-06 -2.2099582e-06 -1.474821e-06 4.744764e-07 -0.006555949 0 18859500 -0.0065559512 -0.0065559512 -1.0468469e-06 -2.1670784e-06 -1.4460705e-06 4.7260824e-07 -0.0065559512 0 18859600 -0.0065559533 -0.0065559533 -1.0242954e-06 -2.1252376e-06 -1.4180296e-06 4.7038081e-07 -0.0065559533 0 18859700 -0.0065559554 -0.0065559554 -1.0024205e-06 -2.0844083e-06 -1.3906788e-06 4.6782564e-07 -0.0065559554 0 18859800 -0.0065559574 -0.0065559574 -9.8119703e-07 -2.0445641e-06 -1.3639992e-06 4.6497219e-07 -0.0065559574 0 18859900 -0.0065559594 -0.0065559594 -9.6060123e-07 -2.005679e-06 -1.3379726e-06 4.6184791e-07 -0.0065559594 0 18860000 -0.0065559613 -0.0065559613 -9.4061024e-07 -1.9677279e-06 -1.3125812e-06 4.5847844e-07 -0.0065559613 0 18860100 -0.0065559631 -0.0065559631 -9.2120218e-07 -1.9306864e-06 -1.2878078e-06 4.548877e-07 -0.0065559631 0 18860200 -0.006555965 -0.006555965 -9.0235613e-07 -1.8945307e-06 -1.2636356e-06 4.5109794e-07 -0.006555965 0 18860300 -0.0065559667 -0.0065559667 -8.8405203e-07 -1.8592377e-06 -1.2400483e-06 4.4712992e-07 -0.0065559667 0 18860400 -0.0065559685 -0.0065559685 -8.6627067e-07 -1.8247848e-06 -1.2170302e-06 4.43003e-07 -0.0065559685 0 18860500 -0.0065559702 -0.0065559702 -8.4899365e-07 -1.79115e-06 -1.194566e-06 4.3873511e-07 -0.0065559702 0 18860600 -0.0065559718 -0.0065559718 -8.3220333e-07 -1.7583122e-06 -1.1726408e-06 4.3434304e-07 -0.0065559718 0 18860700 -0.0065559734 -0.0065559734 -8.158828e-07 -1.7262506e-06 -1.1512401e-06 4.2984229e-07 -0.0065559734 0 18860800 -0.006555975 -0.006555975 -8.0001583e-07 -1.694945e-06 -1.1303499e-06 4.2524733e-07 -0.006555975 0 18860900 -0.0065559765 -0.0065559765 -7.8458686e-07 -1.6643757e-06 -1.1099565e-06 4.2057159e-07 -0.0065559765 0 18861000 -0.006555978 -0.006555978 -7.6958097e-07 -1.6345236e-06 -1.0900468e-06 4.1582749e-07 -0.006555978 0 18861100 -0.0065559795 -0.0065559795 -7.5498384e-07 -1.6053703e-06 -1.0706078e-06 4.1102655e-07 -0.0065559795 0 18861200 -0.0065559809 -0.0065559809 -7.4078171e-07 -1.5768976e-06 -1.051627e-06 4.0617947e-07 -0.0065559809 0 18861300 -0.0065559823 -0.0065559823 -7.2696136e-07 -1.5490878e-06 -1.0330924e-06 4.0129613e-07 -0.0065559823 0 18861400 -0.0065559837 -0.0065559837 -7.1351011e-07 -1.5219239e-06 -1.0149921e-06 3.9638566e-07 -0.0065559837 0 18861500 -0.0065559851 -0.0065559851 -7.0041579e-07 -1.4953892e-06 -9.9731463e-07 3.914565e-07 -0.0065559851 0 18861600 -0.0065559864 -0.0065559864 -6.8766667e-07 -1.4694676e-06 -9.8004886e-07 3.8651642e-07 -0.0065559864 0 18861700 -0.0065559877 -0.0065559877 -6.7525149e-07 -1.4441431e-06 -9.6318396e-07 3.8157261e-07 -0.0065559877 0 18861800 -0.006555989 -0.006555989 -6.6315943e-07 -1.4194005e-06 -9.4670943e-07 3.7663165e-07 -0.006555989 0 18861900 -0.0065559902 -0.0065559902 -6.5138008e-07 -1.3952248e-06 -9.30615e-07 3.7169961e-07 -0.0065559902 0 18862000 -0.0065559914 -0.0065559914 -6.3990342e-07 -1.3716015e-06 -9.1489076e-07 3.6678205e-07 -0.0065559914 0 18862100 -0.0065559926 -0.0065559926 -6.2871983e-07 -1.3485165e-06 -8.9952705e-07 3.6188405e-07 -0.0065559926 0 18862200 -0.0065559938 -0.0065559938 -6.1782001e-07 -1.3259559e-06 -8.8451444e-07 3.5701028e-07 -0.0065559938 0 18862300 -0.006555995 -0.006555995 -6.0719507e-07 -1.3039064e-06 -8.6984384e-07 3.5216498e-07 -0.006555995 0 18862400 -0.0065559961 -0.0065559961 -5.9683639e-07 -1.2823548e-06 -8.5550634e-07 3.47352e-07 -0.0065559961 0 18862500 -0.0065559972 -0.0065559972 -5.8673569e-07 -1.2612886e-06 -8.4149333e-07 3.4257487e-07 -0.0065559972 0 18862600 -0.0065559983 -0.0065559983 -5.7688501e-07 -1.2406954e-06 -8.277964e-07 3.3783676e-07 -0.0065559983 0 18862700 -0.0065559994 -0.0065559994 -5.6727665e-07 -1.2205631e-06 -8.1440741e-07 3.3314053e-07 -0.0065559994 0 18862800 -0.0065560004 -0.0065560004 -5.5790322e-07 -1.20088e-06 -8.013184e-07 3.2848877e-07 -0.0065560004 0 18862900 -0.0065560015 -0.0065560015 -5.4875758e-07 -1.1816348e-06 -7.8852169e-07 3.2388378e-07 -0.0065560015 0 18863000 -0.0065560025 -0.0065560025 -5.3983284e-07 -1.1628164e-06 -7.7600975e-07 3.1932762e-07 -0.0065560025 0 18863100 -0.0065560035 -0.0065560035 -5.3112237e-07 -1.1444139e-06 -7.6377529e-07 3.1482212e-07 -0.0065560035 0 18863200 -0.0065560045 -0.0065560045 -5.2261976e-07 -1.1264169e-06 -7.5181122e-07 3.1036888e-07 -0.0065560045 0 18863300 -0.0065560054 -0.0065560054 -5.1431884e-07 -1.1088152e-06 -7.4011064e-07 3.0596934e-07 -0.0065560054 0 18863400 -0.0065560064 -0.0065560064 -5.0621364e-07 -1.0915988e-06 -7.2866683e-07 3.0162469e-07 -0.0065560064 0 18863500 -0.0065560073 -0.0065560073 -4.9829843e-07 -1.074758e-06 -7.1747327e-07 2.9733598e-07 -0.0065560073 0 18863600 -0.0065560082 -0.0065560082 -4.9056764e-07 -1.0582834e-06 -7.065236e-07 2.931041e-07 -0.0065560082 0 18863700 -0.0065560091 -0.0065560091 -4.8301589e-07 -1.0421658e-06 -6.9581166e-07 2.8892979e-07 -0.0065560091 0 18863800 -0.00655601 -0.00655601 -4.7563803e-07 -1.0263963e-06 -6.8533143e-07 2.8481365e-07 -0.00655601 0 18863900 -0.0065560109 -0.0065560109 -4.6842905e-07 -1.0109662e-06 -6.7507707e-07 2.8075616e-07 -0.0065560109 0 18864000 -0.0065560118 -0.0065560118 -4.613841e-07 -9.9586706e-07 -6.650429e-07 2.7675767e-07 -0.0065560118 0 18864100 -0.0065560126 -0.0065560126 -4.5449853e-07 -9.810906e-07 -6.5522338e-07 2.7281839e-07 -0.0065560126 0 18864200 -0.0065560135 -0.0065560135 -4.4776781e-07 -9.6662881e-07 -6.4561313e-07 2.6893852e-07 -0.0065560135 0 18864300 -0.0065560143 -0.0065560143 -4.4118758e-07 -9.5247389e-07 -6.3620692e-07 2.6511808e-07 -0.0065560143 0 18864400 -0.0065560151 -0.0065560151 -4.3475361e-07 -9.3861824e-07 -6.2699964e-07 2.6135703e-07 -0.0065560151 0 18864500 -0.0065560159 -0.0065560159 -4.2846185e-07 -9.2505446e-07 -6.1798636e-07 2.5765527e-07 -0.0065560159 0 18864600 -0.0065560167 -0.0065560167 -4.2230832e-07 -9.1177535e-07 -6.0916224e-07 2.5401262e-07 -0.0065560167 0 18864700 -0.0065560175 -0.0065560175 -4.1628923e-07 -8.987739e-07 -6.0052259e-07 2.5042882e-07 -0.0065560175 0 18864800 -0.0065560183 -0.0065560183 -4.1040085e-07 -8.8604328e-07 -5.9206285e-07 2.4690357e-07 -0.0065560183 0 18864900 -0.0065560191 -0.0065560191 -4.0463963e-07 -8.7357683e-07 -5.8377856e-07 2.4343651e-07 -0.0065560191 0 18865000 -0.0065560198 -0.0065560198 -3.990021e-07 -8.613681e-07 -5.7566541e-07 2.400272e-07 -0.0065560198 0 18865100 -0.0065560206 -0.0065560206 -3.9348491e-07 -8.4941077e-07 -5.6771919e-07 2.3667522e-07 -0.0065560206 0 18865200 -0.0065560213 -0.0065560213 -3.8808484e-07 -8.3769873e-07 -5.599358e-07 2.3338002e-07 -0.0065560213 0 18865300 -0.006556022 -0.006556022 -3.8279871e-07 -8.2622598e-07 -5.5231125e-07 2.3014111e-07 -0.006556022 0 18865400 -0.0065560227 -0.0065560227 -3.776235e-07 -8.1498672e-07 -5.4484167e-07 2.2695789e-07 -0.0065560227 0 18865500 -0.0065560234 -0.0065560234 -3.7255626e-07 -8.0397528e-07 -5.3752327e-07 2.2382978e-07 -0.0065560234 0 18865600 -0.0065560241 -0.0065560241 -3.6759413e-07 -7.9318616e-07 -5.303524e-07 2.2075616e-07 -0.0065560241 0 18865700 -0.0065560248 -0.0065560248 -3.6273435e-07 -7.8261396e-07 -5.2332544e-07 2.1773636e-07 -0.0065560248 0 18865800 -0.0065560255 -0.0065560255 -3.5797424e-07 -7.7225348e-07 -5.1643894e-07 2.1476971e-07 -0.0065560255 0 18865900 -0.0065560262 -0.0065560262 -3.5331119e-07 -7.6209961e-07 -5.0968949e-07 2.1185553e-07 -0.0065560262 0 18866000 -0.0065560268 -0.0065560268 -3.4874269e-07 -7.521474e-07 -5.030738e-07 2.0899313e-07 -0.0065560268 0 18866100 -0.0065560275 -0.0065560275 -3.442663e-07 -7.4239202e-07 -4.9658865e-07 2.0618178e-07 -0.0065560275 0 18866196 -0.0065560281 -0.0065560281 -3.4005341e-07 -7.3320765e-07 -4.9048282e-07 2.0353024e-07 -0.0065560281 0 Loop time of 43.9465 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655581524422 -0.00655602807977 -0.00655602808619 Force two-norm initial, final = 3.50022e-05 2.53323e-06 Force max component initial, final = 3.28549e-05 6.32642e-07 Final line search alpha, max atom move = 1 6.32642e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94998 | 0.94998 | 0.94998 | 0.0 | 2.16 Output | 0.0034485 | 0.0034485 | 0.0034485 | 0.0 | 0.01 Modify | 0.031117 | 0.031117 | 0.031117 | 0.0 | 0.07 Other | | 3.099 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18866196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18866196 -0.0065587469 -0.0065587469 -0.0037339144 0.0034587243 -0.0020903159 -0.012570152 -0.0065587469 0 18866200 -0.0065587509 -0.0065587509 -0.0021046227 0.0033437375 -0.0010463255 -0.0086112799 -0.0065587509 0 18866300 -0.0065587624 -0.0065587624 -2.3174416e-06 4.6997955e-06 -8.0936498e-06 -3.5584705e-06 -0.0065587624 0 18866400 -0.0065587696 -0.0065587696 -2.2484214e-06 -2.9162706e-06 -3.3983473e-06 -4.306463e-07 -0.0065587696 0 18866500 -0.0065587766 -0.0065587766 -2.1849188e-06 -2.8703281e-06 -3.3088353e-06 -3.7559301e-07 -0.0065587766 0 18866600 -0.0065587833 -0.0065587833 -2.123845e-06 -2.8082221e-06 -3.2375453e-06 -3.2576751e-07 -0.0065587833 0 18866700 -0.0065587897 -0.0065587897 -2.0650896e-06 -2.7477002e-06 -3.168144e-06 -2.7942459e-07 -0.0065587897 0 18866800 -0.0065587959 -0.0065587959 -2.0085472e-06 -2.6887617e-06 -3.1005315e-06 -2.3634833e-07 -0.0065587959 0 18866900 -0.0065588019 -0.0065588019 -1.9541178e-06 -2.6313601e-06 -3.0346567e-06 -1.9633654e-07 -0.0065588019 0 18867000 -0.0065588077 -0.0065588077 -1.9017064e-06 -2.5754504e-06 -2.9704699e-06 -1.59199e-07 -0.0065588077 0 18867100 -0.0065588133 -0.0065588133 -1.8512231e-06 -2.5209891e-06 -2.9079234e-06 -1.2475687e-07 -0.0065588133 0 18867200 -0.0065588186 -0.0065588186 -1.8025822e-06 -2.4679339e-06 -2.8469707e-06 -9.2841934e-08 -0.0065588186 0 18867300 -0.0065588238 -0.0065588238 -1.7557025e-06 -2.4162444e-06 -2.7875671e-06 -6.3296029e-08 -0.0065588238 0 18867400 -0.0065588288 -0.0065588288 -1.7105069e-06 -2.3658812e-06 -2.7296692e-06 -3.5970389e-08 -0.0065588288 0 18867500 -0.0065588337 -0.0065588337 -1.6669221e-06 -2.3168062e-06 -2.6732348e-06 -1.0725159e-08 -0.0065588337 0 18867600 -0.0065588384 -0.0065588384 -1.6248783e-06 -2.2689827e-06 -2.6182233e-06 1.2571189e-08 -0.0065588384 0 18867700 -0.0065588429 -0.0065588429 -1.5843094e-06 -2.2223752e-06 -2.5645952e-06 3.4042287e-08 -0.0065588429 0 18867800 -0.0065588473 -0.0065588473 -1.5451523e-06 -2.1769492e-06 -2.5123121e-06 5.380439e-08 -0.0065588473 0 18867900 -0.0065588515 -0.0065588515 -1.5073472e-06 -2.1326713e-06 -2.4613371e-06 7.1966791e-08 -0.0065588515 0 18868000 -0.0065588556 -0.0065588556 -1.4708371e-06 -2.0895094e-06 -2.4116341e-06 8.8632208e-08 -0.0065588556 0 18868100 -0.0065588596 -0.0065588596 -1.4355677e-06 -2.047432e-06 -2.3631684e-06 1.0389718e-07 -0.0065588596 0 18868200 -0.0065588635 -0.0065588635 -1.4014875e-06 -2.0064091e-06 -2.315906e-06 1.1785249e-07 -0.0065588635 0 18868300 -0.0065588672 -0.0065588672 -1.3685473e-06 -1.9664111e-06 -2.2698143e-06 1.3058339e-07 -0.0065588672 0 18868400 -0.0065588709 -0.0065588709 -1.3367003e-06 -1.9274098e-06 -2.2248613e-06 1.4217004e-07 -0.0065588709 0 18868500 -0.0065588744 -0.0065588744 -1.305902e-06 -1.8893775e-06 -2.1810161e-06 1.5268773e-07 -0.0065588744 0 18868600 -0.0065588778 -0.0065588778 -1.2761097e-06 -1.8522875e-06 -2.1382489e-06 1.622072e-07 -0.0065588778 0 18868700 -0.0065588811 -0.0065588811 -1.2472832e-06 -1.816114e-06 -2.0965305e-06 1.7079493e-07 -0.0065588811 0 18868800 -0.0065588844 -0.0065588844 -1.2193837e-06 -1.7808318e-06 -2.0558326e-06 1.7851332e-07 -0.0065588844 0 18868900 -0.0065588875 -0.0065588875 -1.1923745e-06 -1.7464166e-06 -2.0161279e-06 1.8542101e-07 -0.0065588875 0 18869000 -0.0065588906 -0.0065588906 -1.1662204e-06 -1.7128447e-06 -1.9773897e-06 1.9157304e-07 -0.0065588906 0 18869100 -0.0065588936 -0.0065588936 -1.1408881e-06 -1.6800932e-06 -1.9395921e-06 1.970211e-07 -0.0065588936 0 18869200 -0.0065588965 -0.0065588965 -1.1163455e-06 -1.64814e-06 -1.9027101e-06 2.0181373e-07 -0.0065588965 0 18869300 -0.0065588993 -0.0065588993 -1.092562e-06 -1.6169633e-06 -1.8667193e-06 2.0599646e-07 -0.0065588993 0 18869400 -0.0065589021 -0.0065589021 -1.0695087e-06 -1.5865422e-06 -1.8315959e-06 2.0961204e-07 -0.0065589021 0 18869500 -0.0065589048 -0.0065589048 -1.0471576e-06 -1.5568564e-06 -1.7973169e-06 2.127006e-07 -0.0065589048 0 18869600 -0.0065589074 -0.0065589074 -1.0254821e-06 -1.5278862e-06 -1.76386e-06 2.1529976e-07 -0.0065589074 0 18869700 -0.0065589099 -0.0065589099 -1.004457e-06 -1.4996124e-06 -1.7312034e-06 2.174448e-07 -0.0065589099 0 18869800 -0.0065589124 -0.0065589124 -9.840578e-07 -1.4720163e-06 -1.699326e-06 2.1916887e-07 -0.0065589124 0 18869900 -0.0065589149 -0.0065589149 -9.642614e-07 -1.44508e-06 -1.6682072e-06 2.2050296e-07 -0.0065589149 0 18870000 -0.0065589173 -0.0065589173 -9.4504555e-07 -1.4187857e-06 -1.6378271e-06 2.2147621e-07 -0.0065589173 0 18870100 -0.0065589196 -0.0065589196 -9.2638904e-07 -1.3931166e-06 -1.6081664e-06 2.2211584e-07 -0.0065589196 0 18870200 -0.0065589219 -0.0065589219 -9.0827151e-07 -1.3680559e-06 -1.5792061e-06 2.2244746e-07 -0.0065589219 0 18870300 -0.0065589241 -0.0065589241 -8.9067354e-07 -1.3435877e-06 -1.5509279e-06 2.2249498e-07 -0.0065589241 0 18870400 -0.0065589263 -0.0065589263 -8.7357648e-07 -1.3196962e-06 -1.5233141e-06 2.2228081e-07 -0.0065589263 0 18870500 -0.0065589284 -0.0065589284 -8.569625e-07 -1.2963663e-06 -1.4963471e-06 2.2182595e-07 -0.0065589284 0 18870600 -0.0065589305 -0.0065589305 -8.4081452e-07 -1.2735832e-06 -1.4700104e-06 2.2115003e-07 -0.0065589305 0 18870700 -0.0065589325 -0.0065589325 -8.2511615e-07 -1.2513326e-06 -1.4442873e-06 2.2027146e-07 -0.0065589325 0 18870800 -0.0065589345 -0.0065589345 -8.0985173e-07 -1.2296006e-06 -1.419162e-06 2.1920741e-07 -0.0065589345 0 18870900 -0.0065589365 -0.0065589365 -7.9500618e-07 -1.2083734e-06 -1.3946191e-06 2.1797397e-07 -0.0065589365 0 18871000 -0.0065589384 -0.0065589384 -7.8056511e-07 -1.1876381e-06 -1.3706434e-06 2.1658615e-07 -0.0065589384 0 18871100 -0.0065589403 -0.0065589403 -7.6651466e-07 -1.1673817e-06 -1.3472202e-06 2.1505802e-07 -0.0065589403 0 18871200 -0.0065589422 -0.0065589422 -7.5284156e-07 -1.1475919e-06 -1.3243354e-06 2.1340267e-07 -0.0065589422 0 18871300 -0.006558944 -0.006558944 -7.3953307e-07 -1.1282565e-06 -1.3019751e-06 2.1163236e-07 -0.006558944 0 18871400 -0.0065589457 -0.0065589457 -7.2657698e-07 -1.1093637e-06 -1.2801257e-06 2.0975851e-07 -0.0065589457 0 18871500 -0.0065589475 -0.0065589475 -7.1396152e-07 -1.0909022e-06 -1.2587742e-06 2.0779179e-07 -0.0065589475 0 18871600 -0.0065589492 -0.0065589492 -7.0167543e-07 -1.0728607e-06 -1.2379077e-06 2.0574213e-07 -0.0065589492 0 18871700 -0.0065589509 -0.0065589509 -6.8970788e-07 -1.0552285e-06 -1.217514e-06 2.0361878e-07 -0.0065589509 0 18871800 -0.0065589525 -0.0065589525 -6.7804845e-07 -1.037995e-06 -1.1975808e-06 2.0143038e-07 -0.0065589525 0 18871900 -0.0065589542 -0.0065589542 -6.6668713e-07 -1.0211499e-06 -1.1780964e-06 1.9918495e-07 -0.0065589542 0 18872000 -0.0065589558 -0.0065589558 -6.5561431e-07 -1.0046834e-06 -1.1590494e-06 1.9688996e-07 -0.0065589558 0 18872100 -0.0065589573 -0.0065589573 -6.4482074e-07 -9.8858581e-07 -1.1404287e-06 1.9455232e-07 -0.0065589573 0 18872200 -0.0065589589 -0.0065589589 -6.3429753e-07 -9.7284761e-07 -1.1222235e-06 1.9217851e-07 -0.0065589589 0 18872300 -0.0065589604 -0.0065589604 -6.2403611e-07 -9.5745969e-07 -1.1044231e-06 1.8977448e-07 -0.0065589604 0 18872400 -0.0065589619 -0.0065589619 -6.1402825e-07 -9.4241312e-07 -1.0870174e-06 1.8734581e-07 -0.0065589619 0 18872500 -0.0065589634 -0.0065589634 -6.0426601e-07 -9.2769925e-07 -1.0699964e-06 1.8489761e-07 -0.0065589634 0 18872600 -0.0065589648 -0.0065589648 -5.9474177e-07 -9.1330964e-07 -1.0533503e-06 1.8243464e-07 -0.0065589648 0 18872700 -0.0065589662 -0.0065589662 -5.8544817e-07 -8.9923606e-07 -1.0370698e-06 1.7996131e-07 -0.0065589662 0 18872800 -0.0065589677 -0.0065589677 -5.7637814e-07 -8.8547056e-07 -1.0211455e-06 1.7748168e-07 -0.0065589677 0 18872900 -0.006558969 -0.006558969 -5.6752486e-07 -8.7200537e-07 -1.0055687e-06 1.7499948e-07 -0.006558969 0 18873000 -0.0065589704 -0.0065589704 -5.5888174e-07 -8.5883291e-07 -9.9033049e-07 1.7251819e-07 -0.0065589704 0 18873100 -0.0065589717 -0.0065589717 -5.5044244e-07 -8.4594583e-07 -9.7542247e-07 1.7004098e-07 -0.0065589717 0 18873200 -0.0065589731 -0.0065589731 -5.4220088e-07 -8.3333699e-07 -9.6083639e-07 1.6757075e-07 -0.0065589731 0 18873300 -0.0065589744 -0.0065589744 -5.3415114e-07 -8.2099941e-07 -9.4656421e-07 1.651102e-07 -0.0065589744 0 18873400 -0.0065589757 -0.0065589757 -5.2628755e-07 -8.0892632e-07 -9.325981e-07 1.6266177e-07 -0.0065589757 0 18873500 -0.0065589769 -0.0065589769 -5.1860463e-07 -7.9711113e-07 -9.1893047e-07 1.602277e-07 -0.0065589769 0 18873600 -0.0065589782 -0.0065589782 -5.110971e-07 -7.8554741e-07 -9.0555391e-07 1.5781002e-07 -0.0065589782 0 18873700 -0.0065589794 -0.0065589794 -5.0375983e-07 -7.7422892e-07 -8.9246119e-07 1.5541062e-07 -0.0065589794 0 18873800 -0.0065589806 -0.0065589806 -4.9658791e-07 -7.6314957e-07 -8.796453e-07 1.5303116e-07 -0.0065589806 0 18873900 -0.0065589818 -0.0065589818 -4.8957657e-07 -7.5230346e-07 -8.6709942e-07 1.5067317e-07 -0.0065589818 0 18874000 -0.006558983 -0.006558983 -4.8272123e-07 -7.4168482e-07 -8.5481687e-07 1.4833801e-07 -0.006558983 0 18874100 -0.0065589842 -0.0065589842 -4.7601743e-07 -7.3128802e-07 -8.4279119e-07 1.4602693e-07 -0.0065589842 0 18874200 -0.0065589853 -0.0065589853 -4.694609e-07 -7.2110765e-07 -8.3101607e-07 1.4374103e-07 -0.0065589853 0 18874300 -0.0065589865 -0.0065589865 -4.6304748e-07 -7.1113835e-07 -8.1948537e-07 1.4148128e-07 -0.0065589865 0 18874400 -0.0065589876 -0.0065589876 -4.5677318e-07 -7.0137497e-07 -8.0819311e-07 1.3924855e-07 -0.0065589876 0 18874500 -0.0065589887 -0.0065589887 -4.5063412e-07 -6.9181249e-07 -7.9713348e-07 1.370436e-07 -0.0065589887 0 18874600 -0.0065589898 -0.0065589898 -4.4462656e-07 -6.8244598e-07 -7.8630079e-07 1.348671e-07 -0.0065589898 0 18874700 -0.0065589909 -0.0065589909 -4.3874686e-07 -6.7327066e-07 -7.7568953e-07 1.327196e-07 -0.0065589909 0 18874800 -0.006558992 -0.006558992 -4.3299155e-07 -6.6428192e-07 -7.6529435e-07 1.3060161e-07 -0.006558992 0 18874900 -0.006558993 -0.006558993 -4.2735722e-07 -6.5547521e-07 -7.5510998e-07 1.2851353e-07 -0.006558993 0 18875000 -0.0065589941 -0.0065589941 -4.2184059e-07 -6.4684613e-07 -7.4513134e-07 1.264557e-07 -0.0065589941 0 18875100 -0.0065589951 -0.0065589951 -4.164385e-07 -6.3839039e-07 -7.3535347e-07 1.2442837e-07 -0.0065589951 0 18875200 -0.0065589961 -0.0065589961 -4.1114786e-07 -6.3010381e-07 -7.2577154e-07 1.2243176e-07 -0.0065589961 0 18875300 -0.0065589971 -0.0065589971 -4.0596572e-07 -6.2198233e-07 -7.1638083e-07 1.2046599e-07 -0.0065589971 0 18875400 -0.0065589981 -0.0065589981 -4.0088919e-07 -6.1402199e-07 -7.0717677e-07 1.1853119e-07 -0.0065589981 0 18875500 -0.0065589991 -0.0065589991 -3.9591548e-07 -6.0621892e-07 -6.9815488e-07 1.1662736e-07 -0.0065589991 0 18875600 -0.0065590001 -0.0065590001 -3.9104189e-07 -5.9856937e-07 -6.8931083e-07 1.1475453e-07 -0.0065590001 0 18875700 -0.006559001 -0.006559001 -3.8626581e-07 -5.910697e-07 -6.8064037e-07 1.1291265e-07 -0.006559001 0 18875800 -0.006559002 -0.006559002 -3.8158469e-07 -5.8371632e-07 -6.7213939e-07 1.1110163e-07 -0.006559002 0 18875900 -0.0065590029 -0.0065590029 -3.7699609e-07 -5.7650577e-07 -6.6380385e-07 1.0932135e-07 -0.0065590029 0 18876000 -0.0065590039 -0.0065590039 -3.7249763e-07 -5.6943467e-07 -6.5562985e-07 1.0757165e-07 -0.0065590039 0 18876100 -0.0065590048 -0.0065590048 -3.6808698e-07 -5.6249973e-07 -6.4761357e-07 1.0585237e-07 -0.0065590048 0 18876196 -0.0065590057 -0.0065590057 -3.639333e-07 -5.559673e-07 -6.4006289e-07 1.0423028e-07 -0.0065590057 0 Loop time of 43.985 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655874694095 -0.00655900567284 -0.00655900568195 Force two-norm initial, final = 3.59742e-05 3.01712e-06 Force max component initial, final = 3.32162e-05 7.36782e-07 Final line search alpha, max atom move = 1 7.36782e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.881 | 0.881 | 0.881 | 0.0 | 2.00 Output | 0.040759 | 0.040759 | 0.040759 | 0.0 | 0.09 Modify | 0.084239 | 0.084239 | 0.084239 | 0.0 | 0.19 Other | | 3.36 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18876196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18876196 -0.0065617267 -0.0065617267 -0.003694787 0.0030414925 -0.0021867094 -0.011939144 -0.0065617267 0 18876200 -0.0065617303 -0.0065617303 -0.002081079 0.0030281716 -0.0011144485 -0.00815696 -0.0065617303 0 18876300 -0.0065617413 -0.0065617413 -2.072701e-06 5.9155851e-06 -8.3573903e-06 -3.7762979e-06 -0.0065617413 0 18876400 -0.0065617485 -0.0065617485 -2.0112854e-06 -1.3987681e-06 -3.8749472e-06 -7.60141e-07 -0.0065617485 0 18876500 -0.0065617555 -0.0065617555 -1.9554814e-06 -1.3840875e-06 -3.7786501e-06 -7.0370652e-07 -0.0065617555 0 18876600 -0.0065617623 -0.0065617623 -1.9018322e-06 -1.3532571e-06 -3.6998699e-06 -6.5236966e-07 -0.0065617623 0 18876700 -0.0065617688 -0.0065617688 -1.8502365e-06 -1.3232883e-06 -3.6231081e-06 -6.04313e-07 -0.0065617688 0 18876800 -0.0065617751 -0.0065617751 -1.8006e-06 -1.2941944e-06 -3.5482662e-06 -5.5933919e-07 -0.0065617751 0 18876900 -0.0065617812 -0.0065617812 -1.7528334e-06 -1.2659447e-06 -3.4752918e-06 -5.1726356e-07 -0.0065617812 0 18877000 -0.006561787 -0.006561787 -1.7068519e-06 -1.2385095e-06 -3.404134e-06 -4.7791231e-07 -0.006561787 0 18877100 -0.0065617927 -0.0065617927 -1.6625753e-06 -1.2118605e-06 -3.3347435e-06 -4.4112179e-07 -0.0065617927 0 18877200 -0.0065617982 -0.0065617982 -1.619927e-06 -1.1859705e-06 -3.2670726e-06 -4.0673793e-07 -0.0065617982 0 18877300 -0.0065618036 -0.0065618036 -1.5788347e-06 -1.1608135e-06 -3.2010749e-06 -3.7461566e-07 -0.0065618036 0 18877400 -0.0065618087 -0.0065618087 -1.5392294e-06 -1.1363644e-06 -3.1367054e-06 -3.4461841e-07 -0.0065618087 0 18877500 -0.0065618137 -0.0065618137 -1.5010458e-06 -1.1125994e-06 -3.0739205e-06 -3.1661763e-07 -0.0065618137 0 18877600 -0.0065618185 -0.0065618185 -1.4642218e-06 -1.0894955e-06 -3.0126777e-06 -2.9049227e-07 -0.0065618185 0 18877700 -0.0065618232 -0.0065618232 -1.4286983e-06 -1.0670305e-06 -2.9529359e-06 -2.6612839e-07 -0.0065618232 0 18877800 -0.0065618278 -0.0065618278 -1.3944191e-06 -1.0451834e-06 -2.8946551e-06 -2.4341872e-07 -0.0065618278 0 18877900 -0.0065618322 -0.0065618322 -1.3613309e-06 -1.0239337e-06 -2.8377966e-06 -2.2226231e-07 -0.0065618322 0 18878000 -0.0065618365 -0.0065618365 -1.3293829e-06 -1.0032621e-06 -2.7823227e-06 -2.0256411e-07 -0.0065618365 0 18878100 -0.0065618407 -0.0065618407 -1.2985269e-06 -9.8314955e-07 -2.7281966e-06 -1.8423466e-07 -0.0065618407 0 18878200 -0.0065618448 -0.0065618448 -1.2687169e-06 -9.6357816e-07 -2.6753829e-06 -1.6718976e-07 -0.0065618448 0 18878300 -0.0065618487 -0.0065618487 -1.2399092e-06 -9.4453052e-07 -2.6238469e-06 -1.5135018e-07 -0.0065618487 0 18878400 -0.0065618525 -0.0065618525 -1.2120622e-06 -9.2598996e-07 -2.5735551e-06 -1.3664136e-07 -0.0065618525 0 18878500 -0.0065618563 -0.0065618563 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-0.0065619102 -8.2231428e-07 -6.518152e-07 -1.8158983e-06 7.7068547e-10 -0.0065619102 0 18880400 -0.0065619126 -0.0065619126 -8.073698e-07 -6.4070624e-07 -1.7846938e-06 3.2906591e-09 -0.0065619126 0 18880500 -0.006561915 -0.006561915 -7.928456e-07 -6.2986461e-07 -1.754207e-06 5.5347751e-09 -0.006561915 0 18880600 -0.0065619173 -0.0065619173 -7.7872663e-07 -6.1928268e-07 -1.7244194e-06 7.5222478e-09 -0.0065619173 0 18880700 -0.0065619196 -0.0065619196 -7.6499849e-07 -6.0895311e-07 -1.6953135e-06 9.2711062e-09 -0.0065619196 0 18880800 -0.0065619218 -0.0065619218 -7.516474e-07 -5.9886876e-07 -1.6668717e-06 1.0798262e-08 -0.0065619218 0 18880900 -0.006561924 -0.006561924 -7.3866014e-07 -5.8902275e-07 -1.6390773e-06 1.2119593e-08 -0.006561924 0 18881000 -0.0065619262 -0.0065619262 -7.2602406e-07 -5.7940844e-07 -1.6119138e-06 1.3250005e-08 -0.0065619262 0 18881100 -0.0065619283 -0.0065619283 -7.1372703e-07 -5.7001935e-07 -1.5853652e-06 1.4203469e-08 -0.0065619283 0 18881200 -0.0065619304 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-0.0065619478 -6.0706247e-07 -4.872335e-07 -1.350474e-06 1.6520119e-08 -0.0065619478 0 18882200 -0.0065619496 -0.0065619496 -5.9782133e-07 -4.799496e-07 -1.3297484e-06 1.6234006e-08 -0.0065619496 0 18882300 -0.0065619514 -0.0065619514 -5.888066e-07 -4.7282751e-07 -1.3094759e-06 1.5883586e-08 -0.0065619514 0 18882400 -0.0065619531 -0.0065619531 -5.8001113e-07 -4.6586298e-07 -1.2896452e-06 1.5474778e-08 -0.0065619531 0 18882500 -0.0065619548 -0.0065619548 -5.7142803e-07 -4.5905182e-07 -1.2702454e-06 1.5013129e-08 -0.0065619548 0 18882600 -0.0065619565 -0.0065619565 -5.6305063e-07 -4.5238998e-07 -1.2512657e-06 1.4503815e-08 -0.0065619565 0 18882700 -0.0065619582 -0.0065619582 -5.5487257e-07 -4.4587356e-07 -1.2326958e-06 1.3951646e-08 -0.0065619582 0 18882800 -0.0065619598 -0.0065619598 -5.4688768e-07 -4.3949874e-07 -1.2145254e-06 1.336113e-08 -0.0065619598 0 18882900 -0.0065619615 -0.0065619615 -5.3909006e-07 -4.3326184e-07 -1.1967448e-06 1.2736453e-08 -0.0065619615 0 18883000 -0.0065619631 -0.0065619631 -5.3147399e-07 -4.2715925e-07 -1.1793442e-06 1.2081526e-08 -0.0065619631 0 18883100 -0.0065619646 -0.0065619646 -5.2403397e-07 -4.2118752e-07 -1.1623144e-06 1.1399972e-08 -0.0065619646 0 18883200 -0.0065619662 -0.0065619662 -5.1676472e-07 -4.1534325e-07 -1.1456461e-06 1.069518e-08 -0.0065619662 0 18883300 -0.0065619678 -0.0065619678 -5.0966111e-07 -4.0962316e-07 -1.1293305e-06 9.9702944e-09 -0.0065619678 0 18883400 -0.0065619693 -0.0065619693 -5.0271825e-07 -4.0402407e-07 -1.1133589e-06 9.2282261e-09 -0.0065619693 0 18883500 -0.0065619708 -0.0065619708 -4.9593138e-07 -3.985429e-07 -1.0977229e-06 8.471686e-09 -0.0065619708 0 18883600 -0.0065619723 -0.0065619723 -4.8929594e-07 -3.9317662e-07 -1.0824144e-06 7.7031727e-09 -0.0065619723 0 18883700 -0.0065619737 -0.0065619737 -4.8280748e-07 -3.8792232e-07 -1.0674252e-06 6.9250418e-09 -0.0065619737 0 18883800 -0.0065619752 -0.0065619752 -4.7646176e-07 -3.8277714e-07 -1.0527476e-06 6.1394292e-09 -0.0065619752 0 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0 18884800 -0.0065619888 -0.0065619888 -4.2001718e-07 -3.3675891e-07 -9.2153421e-07 -1.7584373e-09 -0.0065619888 0 18884900 -0.0065619901 -0.0065619901 -4.1499899e-07 -3.3264846e-07 -9.0982439e-07 -2.5241223e-09 -0.0065619901 0 18885000 -0.0065619914 -0.0065619914 -4.1008246e-07 -3.2861873e-07 -8.9834706e-07 -3.2816111e-09 -0.0065619914 0 18885100 -0.0065619926 -0.0065619926 -4.0526487e-07 -3.2466776e-07 -8.8709667e-07 -4.030193e-09 -0.0065619926 0 18885200 -0.0065619939 -0.0065619939 -4.0054359e-07 -3.2079365e-07 -8.7606784e-07 -4.7692898e-09 -0.0065619939 0 18885300 -0.0065619951 -0.0065619951 -3.9591605e-07 -3.1699453e-07 -8.6525529e-07 -5.498318e-09 -0.0065619951 0 18885400 -0.0065619963 -0.0065619963 -3.9137977e-07 -3.132686e-07 -8.5465392e-07 -6.2167891e-09 -0.0065619963 0 18885500 -0.0065619975 -0.0065619975 -3.8693237e-07 -3.096141e-07 -8.4425873e-07 -6.9242749e-09 -0.0065619975 0 18885600 -0.0065619987 -0.0065619987 -3.8257152e-07 -3.0602931e-07 -8.3406487e-07 -7.6203873e-09 -0.0065619987 0 18885700 -0.0065619999 -0.0065619999 -3.7829498e-07 -3.0251258e-07 -8.2406758e-07 -8.3047913e-09 -0.0065619999 0 18885800 -0.0065620011 -0.0065620011 -3.7410058e-07 -2.9906228e-07 -8.1426227e-07 -8.9771846e-09 -0.0065620011 0 18885900 -0.0065620022 -0.0065620022 -3.699862e-07 -2.9567684e-07 -8.0464442e-07 -9.6373282e-09 -0.0065620022 0 18886000 -0.0065620034 -0.0065620034 -3.659498e-07 -2.9235473e-07 -7.9520966e-07 -1.0285006e-08 -0.0065620034 0 18886100 -0.0065620045 -0.0065620045 -3.619894e-07 -2.8909444e-07 -7.8595372e-07 -1.0920044e-08 -0.0065620045 0 18886196 -0.0065620056 -0.0065620056 -3.5825713e-07 -2.8602139e-07 -7.7723238e-07 -1.1517637e-08 -0.0065620056 0 Loop time of 44.0243 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656172669529 -0.00656200561222 -0.00656200562348 Force two-norm initial, final = 3.41936e-05 3.35463e-06 Force max component initial, final = 3.15395e-05 7.97327e-07 Final line search alpha, max atom move = 1 7.97327e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1829 | 1.1829 | 1.1829 | 0.0 | 2.69 Output | 0.0034022 | 0.0034022 | 0.0034022 | 0.0 | 0.01 Modify | 0.010852 | 0.010852 | 0.010852 | 0.0 | 0.02 Other | | 3.179 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18886196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18886196 -0.0065643005 -0.0065643005 -0.003066586 0.0028959337 -0.0021446489 -0.009951043 -0.0065643005 0 18886200 -0.0065643031 -0.0065643031 -0.0017261372 0.0028113767 -0.0011863733 -0.006803415 -0.0065643031 0 18886300 -0.0065643118 -0.0065643118 -1.5868616e-06 7.0372758e-06 -8.4498415e-06 -3.348019e-06 -0.0065643118 0 18886400 -0.0065643177 -0.0065643177 -1.5409648e-06 6.1844062e-08 -3.9399336e-06 -7.4480476e-07 -0.0065643177 0 18886500 -0.0065643235 -0.0065643235 -1.5001799e-06 4.6664078e-08 -3.8448806e-06 -7.02323e-07 -0.0065643235 0 18886600 -0.006564329 -0.006564329 -1.4609646e-06 4.782497e-08 -3.7668035e-06 -6.6391532e-07 -0.006564329 0 18886700 -0.0065643344 -0.0065643344 -1.4232421e-06 4.8843162e-08 -3.6906966e-06 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-1.109453e-06 -1.0959929e-07 -0.0065645225 0 18894000 -0.0065645239 -0.0065645239 -3.9856122e-07 8.9784293e-09 -1.0952257e-06 -1.0943634e-07 -0.0065645239 0 18894100 -0.0065645254 -0.0065645254 -3.9400902e-07 8.5424036e-09 -1.0812866e-06 -1.0928289e-07 -0.0065645254 0 18894200 -0.0065645268 -0.0065645268 -3.8954993e-07 8.1164801e-09 -1.0676285e-06 -1.0913774e-07 -0.0065645268 0 18894300 -0.0065645282 -0.0065645282 -3.8518136e-07 7.700509e-09 -1.0542448e-06 -1.0899976e-07 -0.0065645282 0 18894400 -0.0065645296 -0.0065645296 -3.8090082e-07 7.2943158e-09 -1.0411289e-06 -1.0886787e-07 -0.0065645296 0 18894500 -0.0065645309 -0.0065645309 -3.767059e-07 6.8977498e-09 -1.0282743e-06 -1.0874111e-07 -0.0065645309 0 18894600 -0.0065645323 -0.0065645323 -3.7259425e-07 6.5106402e-09 -1.0156748e-06 -1.0861858e-07 -0.0065645323 0 18894700 -0.0065645337 -0.0065645337 -3.6856364e-07 6.1328137e-09 -1.0033243e-06 -1.0849944e-07 -0.0065645337 0 18894800 -0.006564535 -0.006564535 -3.6461187e-07 5.7641133e-09 -9.9121679e-07 -1.0838294e-07 -0.006564535 0 18894900 -0.0065645363 -0.0065645363 -3.6073685e-07 5.4043685e-09 -9.7934656e-07 -1.0826836e-07 -0.0065645363 0 18895000 -0.0065645376 -0.0065645376 -3.5693653e-07 5.0534171e-09 -9.6770796e-07 -1.0815506e-07 -0.0065645376 0 18895100 -0.0065645389 -0.0065645389 -3.5320895e-07 4.7110894e-09 -9.5629549e-07 -1.0804246e-07 -0.0065645389 0 18895200 -0.0065645402 -0.0065645402 -3.495522e-07 4.3772161e-09 -9.451038e-07 -1.0793001e-07 -0.0065645402 0 18895300 -0.0065645415 -0.0065645415 -3.4596442e-07 4.0516406e-09 -9.3412768e-07 -1.0781722e-07 -0.0065645415 0 18895400 -0.0065645428 -0.0065645428 -3.4244383e-07 3.7342027e-09 -9.2336205e-07 -1.0770363e-07 -0.0065645428 0 18895500 -0.006564544 -0.006564544 -3.3898869e-07 3.4247311e-09 -9.1280196e-07 -1.0758883e-07 -0.006564544 0 18895600 -0.0065645453 -0.0065645453 -3.3559733e-07 3.1230667e-09 -9.024426e-07 -1.0747246e-07 -0.0065645453 0 18895700 -0.0065645465 -0.0065645465 -3.3226813e-07 2.8290481e-09 -8.9227926e-07 -1.0735418e-07 -0.0065645465 0 18895800 -0.0065645477 -0.0065645477 -3.2899951e-07 2.5425275e-09 -8.8230736e-07 -1.0723369e-07 -0.0065645477 0 18895900 -0.006564549 -0.006564549 -3.2578994e-07 2.2633374e-09 -8.7252244e-07 -1.0711071e-07 -0.006564549 0 18896000 -0.0065645502 -0.0065645502 -3.2263795e-07 1.9913245e-09 -8.6292016e-07 -1.0698502e-07 -0.0065645502 0 18896100 -0.0065645514 -0.0065645514 -3.1954211e-07 1.7263441e-09 -8.5349628e-07 -1.0685639e-07 -0.0065645514 0 18896196 -0.0065645525 -0.0065645525 -3.1662162e-07 1.4784384e-09 -8.4461335e-07 -1.0672995e-07 -0.0065645525 0 Loop time of 43.9944 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656430050469 -0.00656455249364 -0.00656455250549 Force two-norm initial, final = 2.90428e-05 3.44183e-06 Force max component initial, final = 2.628e-05 7.89134e-07 Final line search alpha, max atom move = 1 7.89134e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.594 | 39.594 | 39.594 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1055 | 1.1055 | 1.1055 | 0.0 | 2.51 Output | 0.023923 | 0.023923 | 0.023923 | 0.0 | 0.05 Modify | 0.031191 | 0.031191 | 0.031191 | 0.0 | 0.07 Other | | 3.24 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18896196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18896196 -0.0065660719 -0.0065660719 -0.0019921519 0.0024943314 -0.0019394436 -0.0065313435 -0.0065660719 0 18896200 -0.0065660732 -0.0065660732 -0.0011206272 0.0023123977 -0.0012036733 -0.0044706059 -0.0065660732 0 18896300 -0.0065660782 -0.0065660782 -9.6712733e-07 6.7484326e-06 -7.4501926e-06 -2.199622e-06 -0.0065660782 0 18896400 -0.0065660818 -0.0065660818 -9.410295e-07 8.6020429e-07 -3.2693023e-06 -4.139905e-07 -0.0065660818 0 18896500 -0.0065660853 -0.0065660853 -9.1913627e-07 8.2988852e-07 -3.1917851e-06 -3.955122e-07 -0.0065660853 0 18896600 -0.0065660887 -0.0065660887 -8.9804939e-07 8.1423105e-07 -3.1289916e-06 -3.7938759e-07 -0.0065660887 0 18896700 -0.006566092 -0.006566092 -8.7772668e-07 7.9891059e-07 -3.0677928e-06 -3.6429781e-07 -0.006566092 0 18896800 -0.0065660952 -0.0065660952 -8.5813382e-07 7.8388614e-07 -3.0081104e-06 -3.5017718e-07 -0.0065660952 0 18896900 -0.0065660984 -0.0065660984 -8.3923824e-07 7.6915477e-07 -2.9499039e-06 -3.3696557e-07 -0.0065660984 0 18897000 -0.0065661015 -0.0065661015 -8.2100905e-07 7.5471346e-07 -2.8931341e-06 -3.2460652e-07 -0.0065661015 0 18897100 -0.0065661045 -0.0065661045 -8.0341692e-07 7.4055897e-07 -2.8377628e-06 -3.1304693e-07 -0.0065661045 0 18897200 -0.0065661074 -0.0065661074 -7.8643395e-07 7.2668791e-07 -2.7837528e-06 -3.0223692e-07 -0.0065661074 0 18897300 -0.0065661103 -0.0065661103 -7.7003369e-07 7.1309673e-07 -2.7310682e-06 -2.9212963e-07 -0.0065661103 0 18897400 -0.0065661131 -0.0065661131 -7.5419098e-07 6.9978176e-07 -2.6796737e-06 -2.8268102e-07 -0.0065661131 0 18897500 -0.0065661158 -0.0065661158 -7.3888191e-07 6.8673918e-07 -2.6295352e-06 -2.7384972e-07 -0.0065661158 0 18897600 -0.0065661185 -0.0065661185 -7.2408376e-07 6.739651e-07 -2.5806195e-06 -2.6559685e-07 -0.0065661185 0 18897700 -0.0065661212 -0.0065661212 -7.0977491e-07 6.6145556e-07 -2.5328944e-06 -2.5788589e-07 -0.0065661212 0 18897800 -0.0065661237 -0.0065661237 -6.9593481e-07 6.4920647e-07 -2.4863283e-06 -2.5068257e-07 -0.0065661237 0 18897900 -0.0065661263 -0.0065661263 -6.8254392e-07 6.3721372e-07 -2.4408908e-06 -2.4395465e-07 -0.0065661263 0 18898000 -0.0065661287 -0.0065661287 -6.695836e-07 6.2547315e-07 -2.3965521e-06 -2.3767186e-07 -0.0065661287 0 18898100 -0.0065661312 -0.0065661312 -6.5703615e-07 6.1398056e-07 -2.3532832e-06 -2.3180579e-07 -0.0065661312 0 18898200 -0.0065661335 -0.0065661335 -6.4488472e-07 6.0273172e-07 -2.3110561e-06 -2.2632975e-07 -0.0065661335 0 18898300 -0.0065661359 -0.0065661359 -6.3311323e-07 5.9172237e-07 -2.2698434e-06 -2.2121866e-07 -0.0065661359 0 18898400 -0.0065661382 -0.0065661382 -6.2170638e-07 5.8094825e-07 -2.2296184e-06 -2.1644899e-07 -0.0065661382 0 18898500 -0.0065661404 -0.0065661404 -6.1064961e-07 5.7040511e-07 -2.1903553e-06 -2.1199866e-07 -0.0065661404 0 18898600 -0.0065661426 -0.0065661426 -5.9992901e-07 5.6008867e-07 -2.1520288e-06 -2.0784691e-07 -0.0065661426 0 18898700 -0.0065661448 -0.0065661448 -5.8953133e-07 5.4999469e-07 -2.1146144e-06 -2.0397426e-07 -0.0065661448 0 18898800 -0.006566147 -0.006566147 -5.7944394e-07 5.4011895e-07 -2.0780883e-06 -2.0036245e-07 -0.006566147 0 18898900 -0.0065661491 -0.0065661491 -5.696548e-07 5.3045721e-07 -2.0424273e-06 -1.9699431e-07 -0.0065661491 0 18899000 -0.0065661511 -0.0065661511 -5.6015239e-07 5.210053e-07 -2.0076087e-06 -1.9385376e-07 -0.0065661511 0 18899100 -0.0065661532 -0.0065661532 -5.5092575e-07 5.1175906e-07 -1.9736106e-06 -1.9092568e-07 -0.0065661532 0 18899200 -0.0065661552 -0.0065661552 -5.419644e-07 5.0271438e-07 -1.9404117e-06 -1.8819589e-07 -0.0065661552 0 18899300 -0.0065661571 -0.0065661571 -5.3325834e-07 4.9386717e-07 -1.9079911e-06 -1.8565113e-07 -0.0065661571 0 18899400 -0.0065661591 -0.0065661591 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-4.5833109e-07 4.1539047e-07 -1.6223985e-06 -1.6798523e-07 -0.0065661754 0 18900400 -0.0065661771 -0.0065661771 -4.5188645e-07 4.0845949e-07 -1.5973166e-06 -1.6680223e-07 -0.0065661771 0 18900500 -0.0065661788 -0.0065661788 -4.4560633e-07 4.0168086e-07 -1.572803e-06 -1.6569679e-07 -0.0065661788 0 18900600 -0.0065661805 -0.0065661805 -4.3948511e-07 3.9505116e-07 -1.5488433e-06 -1.6466321e-07 -0.0065661805 0 18900700 -0.0065661821 -0.0065661821 -4.3351741e-07 3.8856705e-07 -1.5254231e-06 -1.6369618e-07 -0.0065661821 0 18900800 -0.0065661837 -0.0065661837 -4.2769803e-07 3.8222528e-07 -1.5025287e-06 -1.6279067e-07 -0.0065661837 0 18900900 -0.0065661853 -0.0065661853 -4.2202201e-07 3.7602261e-07 -1.4801466e-06 -1.6194204e-07 -0.0065661853 0 18901000 -0.0065661869 -0.0065661869 -4.1648458e-07 3.6995591e-07 -1.4582637e-06 -1.6114591e-07 -0.0065661869 0 18901100 -0.0065661885 -0.0065661885 -4.1108117e-07 3.6402206e-07 -1.4368674e-06 -1.6039822e-07 -0.0065661885 0 18901200 -0.0065661901 -0.0065661901 -4.0580741e-07 3.5821804e-07 -1.4159451e-06 -1.5969517e-07 -0.0065661901 0 18901300 -0.0065661916 -0.0065661916 -4.0065905e-07 3.5254088e-07 -1.3954849e-06 -1.5903316e-07 -0.0065661916 0 18901400 -0.0065661931 -0.0065661931 -3.9563208e-07 3.4698764e-07 -1.375475e-06 -1.5840892e-07 -0.0065661931 0 18901500 -0.0065661946 -0.0065661946 -3.9072258e-07 3.4155547e-07 -1.3559039e-06 -1.5781932e-07 -0.0065661946 0 18901600 -0.0065661961 -0.0065661961 -3.8592683e-07 3.3624159e-07 -1.3367606e-06 -1.5726148e-07 -0.0065661961 0 18901700 -0.0065661976 -0.0065661976 -3.8124123e-07 3.3104324e-07 -1.3180342e-06 -1.5673271e-07 -0.0065661976 0 18901800 -0.006566199 -0.006566199 -3.7666234e-07 3.2595775e-07 -1.2997143e-06 -1.5623051e-07 -0.006566199 0 18901900 -0.0065662005 -0.0065662005 -3.7218682e-07 3.2098247e-07 -1.2817904e-06 -1.5575251e-07 -0.0065662005 0 18902000 -0.0065662019 -0.0065662019 -3.6781148e-07 3.1611485e-07 -1.2642527e-06 -1.5529655e-07 -0.0065662019 0 18902100 -0.0065662033 -0.0065662033 -3.6353326e-07 3.1135236e-07 -1.2470915e-06 -1.5486061e-07 -0.0065662033 0 18902200 -0.0065662047 -0.0065662047 -3.5934918e-07 3.0669255e-07 -1.2302973e-06 -1.5444279e-07 -0.0065662047 0 18902300 -0.0065662061 -0.0065662061 -3.5525641e-07 3.0213299e-07 -1.2138609e-06 -1.5404135e-07 -0.0065662061 0 18902400 -0.0065662075 -0.0065662075 -3.512522e-07 2.9767134e-07 -1.1977733e-06 -1.5365466e-07 -0.0065662075 0 18902500 -0.0065662088 -0.0065662088 -3.473339e-07 2.933053e-07 -1.1820258e-06 -1.5328119e-07 -0.0065662088 0 18902600 -0.0065662102 -0.0065662102 -3.4349898e-07 2.8903262e-07 -1.16661e-06 -1.5291958e-07 -0.0065662102 0 18902700 -0.0065662115 -0.0065662115 -3.3974498e-07 2.8485108e-07 -1.1515175e-06 -1.5256849e-07 -0.0065662115 0 18902800 -0.0065662129 -0.0065662129 -3.3606953e-07 2.8075856e-07 -1.1367404e-06 -1.5222673e-07 -0.0065662129 0 18902900 -0.0065662142 -0.0065662142 -3.3247036e-07 2.7675292e-07 -1.1222708e-06 -1.5189321e-07 -0.0065662142 0 18903000 -0.0065662155 -0.0065662155 -3.2894526e-07 2.7283214e-07 -1.108101e-06 -1.5156687e-07 -0.0065662155 0 18903100 -0.0065662168 -0.0065662168 -3.2549212e-07 2.6899419e-07 -1.0942238e-06 -1.5124677e-07 -0.0065662168 0 18903200 -0.0065662181 -0.0065662181 -3.2210889e-07 2.6523713e-07 -1.0806318e-06 -1.5093203e-07 -0.0065662181 0 18903300 -0.0065662193 -0.0065662193 -3.187936e-07 2.6155902e-07 -1.067318e-06 -1.5062185e-07 -0.0065662193 0 18903400 -0.0065662206 -0.0065662206 -3.1554434e-07 2.5795801e-07 -1.0542755e-06 -1.5031549e-07 -0.0065662206 0 18903500 -0.0065662219 -0.0065662219 -3.1235927e-07 2.5443227e-07 -1.0414978e-06 -1.5001227e-07 -0.0065662219 0 18903600 -0.0065662231 -0.0065662231 -3.0923662e-07 2.5098001e-07 -1.0289783e-06 -1.4971153e-07 -0.0065662231 0 18903700 -0.0065662243 -0.0065662243 -3.0617467e-07 2.4759948e-07 -1.0167108e-06 -1.4941273e-07 -0.0065662243 0 18903800 -0.0065662256 -0.0065662256 -3.0317175e-07 2.4428901e-07 -1.0046889e-06 -1.4911533e-07 -0.0065662256 0 18903900 -0.0065662268 -0.0065662268 -3.0022628e-07 2.4104692e-07 -9.929069e-07 -1.4881885e-07 -0.0065662268 0 18904000 -0.006566228 -0.006566228 -2.973367e-07 2.3787158e-07 -9.8135881e-07 -1.4852287e-07 -0.006566228 0 18904100 -0.0065662292 -0.0065662292 -2.9450151e-07 2.3476144e-07 -9.70039e-07 -1.4822696e-07 -0.0065662292 0 18904200 -0.0065662304 -0.0065662304 -2.9171928e-07 2.3171491e-07 -9.5894194e-07 -1.4793079e-07 -0.0065662304 0 18904300 -0.0065662315 -0.0065662315 -2.8898858e-07 2.2873052e-07 -9.4806224e-07 -1.4763403e-07 -0.0065662315 0 18904400 -0.0065662327 -0.0065662327 -2.8630808e-07 2.258068e-07 -9.3739467e-07 -1.4733637e-07 -0.0065662327 0 18904500 -0.0065662339 -0.0065662339 -2.8367646e-07 2.2294231e-07 -9.2693413e-07 -1.4703756e-07 -0.0065662339 0 18904600 -0.006566235 -0.006566235 -2.8109246e-07 2.2013564e-07 -9.1667566e-07 -1.4673736e-07 -0.006566235 0 18904700 -0.0065662362 -0.0065662362 -2.7855484e-07 2.1738544e-07 -9.0661439e-07 -1.4643557e-07 -0.0065662362 0 18904800 -0.0065662373 -0.0065662373 -2.7606243e-07 2.1469035e-07 -8.9674565e-07 -1.4613199e-07 -0.0065662373 0 18904900 -0.0065662384 -0.0065662384 -2.7361406e-07 2.1204911e-07 -8.8706483e-07 -1.4582647e-07 -0.0065662384 0 18905000 -0.0065662396 -0.0065662396 -2.7120863e-07 2.0946042e-07 -8.7756746e-07 -1.4551885e-07 -0.0065662396 0 18905100 -0.0065662407 -0.0065662407 -2.6884505e-07 2.0692306e-07 -8.682492e-07 -1.4520902e-07 -0.0065662407 0 18905200 -0.0065662418 -0.0065662418 -2.6652229e-07 2.0443583e-07 -8.591058e-07 -1.4489688e-07 -0.0065662418 0 18905300 -0.0065662429 -0.0065662429 -2.6423931e-07 2.0199753e-07 -8.5013314e-07 -1.4458232e-07 -0.0065662429 0 18905400 -0.006566244 -0.006566244 -2.6199515e-07 1.9960702e-07 -8.4132719e-07 -1.4426529e-07 -0.006566244 0 18905500 -0.0065662451 -0.0065662451 -2.5978887e-07 1.9726318e-07 -8.3268406e-07 -1.4394572e-07 -0.0065662451 0 18905600 -0.0065662461 -0.0065662461 -2.5761951e-07 1.9496494e-07 -8.241999e-07 -1.4362357e-07 -0.0065662461 0 18905700 -0.0065662472 -0.0065662472 -2.554862e-07 1.927112e-07 -8.1587102e-07 -1.4329878e-07 -0.0065662472 0 18905800 -0.0065662483 -0.0065662483 -2.5338807e-07 1.9050095e-07 -8.0769379e-07 -1.4297136e-07 -0.0065662483 0 18905900 -0.0065662493 -0.0065662493 -2.5132427e-07 1.8833315e-07 -7.9966468e-07 -1.4264127e-07 -0.0065662493 0 18906000 -0.0065662504 -0.0065662504 -2.4929399e-07 1.8620683e-07 -7.9178027e-07 -1.4230853e-07 -0.0065662504 0 18906100 -0.0065662514 -0.0065662514 -2.4729644e-07 1.8412102e-07 -7.8403721e-07 -1.4197313e-07 -0.0065662514 0 18906196 -0.0065662524 -0.0065662524 -2.4540886e-07 1.8215589e-07 -7.7673381e-07 -1.4164866e-07 -0.0065662524 0 Loop time of 44.0439 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656607192161 -0.00656625239565 -0.00656625240598 Force two-norm initial, final = 2.01084e-05 3.21332e-06 Force max component initial, final = 1.72447e-05 6.93898e-07 Final line search alpha, max atom move = 1 6.93898e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.045 | 1.045 | 1.045 | 0.0 | 2.37 Output | 0.0034933 | 0.0034933 | 0.0034933 | 0.0 | 0.01 Modify | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.20 Other | | 3.33 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18906196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18906196 -0.0065666536 -0.0065666536 -0.00049510748 0.0018176745 -0.0015565644 -0.0017464325 -0.0065666536 0 18906200 -0.0065666538 -0.0065666538 -0.00027864139 0.0015189648 -0.0011503991 -0.0012044899 -0.0065666538 0 18906300 -0.0065666555 -0.0065666555 -3.7661892e-07 4.5679539e-06 -4.9989092e-06 -6.9890143e-07 -0.0065666555 0 18906400 -0.0065666568 -0.0065666568 -3.6873917e-07 5.8199813e-07 -1.5684147e-06 -1.1980093e-07 -0.0065666568 0 18906500 -0.0065666582 -0.0065666582 -3.6348696e-07 5.6161402e-07 -1.5330262e-06 -1.1904875e-07 -0.0065666582 0 18906600 -0.0065666595 -0.0065666595 -3.5838483e-07 5.5184038e-07 -1.5080158e-06 -1.1897911e-07 -0.0065666595 0 18906700 -0.0065666608 -0.0065666608 -3.5342169e-07 5.4232644e-07 -1.4836377e-06 -1.1895381e-07 -0.0065666608 0 18906800 -0.0065666621 -0.0065666621 -3.4859241e-07 5.3303846e-07 -1.4598487e-06 -1.1896695e-07 -0.0065666621 0 18906900 -0.0065666634 -0.0065666634 -3.438921e-07 5.2397071e-07 -1.4366327e-06 -1.1901429e-07 -0.0065666634 0 18907000 -0.0065666646 -0.0065666646 -3.3931611e-07 5.1511769e-07 -1.4139741e-06 -1.1909191e-07 -0.0065666646 0 18907100 -0.0065666659 -0.0065666659 -3.3485996e-07 5.06474e-07 -1.3918577e-06 -1.1919615e-07 -0.0065666659 0 18907200 -0.0065666671 -0.0065666671 -3.305194e-07 4.9803438e-07 -1.3702689e-06 -1.1932366e-07 -0.0065666671 0 18907300 -0.0065666684 -0.0065666684 -3.2629032e-07 4.8979371e-07 -1.3491933e-06 -1.1947132e-07 -0.0065666684 0 18907400 -0.0065666696 -0.0065666696 -3.2216883e-07 4.8174697e-07 -1.3286172e-06 -1.1963628e-07 -0.0065666696 0 18907500 -0.0065666708 -0.0065666708 -3.1815117e-07 4.7388924e-07 -1.3085269e-06 -1.1981588e-07 -0.0065666708 0 18907600 -0.006566672 -0.006566672 -3.1423377e-07 4.6621575e-07 -1.2889094e-06 -1.2000771e-07 -0.006566672 0 18907700 -0.0065666732 -0.0065666732 -3.104132e-07 4.5872184e-07 -1.2697519e-06 -1.2020953e-07 -0.0065666732 0 18907800 -0.0065666744 -0.0065666744 -3.0668615e-07 4.5140292e-07 -1.2510421e-06 -1.2041929e-07 -0.0065666744 0 18907900 -0.0065666755 -0.0065666755 -3.0304947e-07 4.4425459e-07 -1.2327679e-06 -1.2063508e-07 -0.0065666755 0 18908000 -0.0065666767 -0.0065666767 -2.9950015e-07 4.3727249e-07 -1.2149177e-06 -1.208552e-07 -0.0065666767 0 18908100 -0.0065666778 -0.0065666778 -2.9603526e-07 4.304524e-07 -1.1974801e-06 -1.2107806e-07 -0.0065666778 0 18908200 -0.0065666789 -0.0065666789 -2.9265204e-07 4.2379018e-07 -1.1804441e-06 -1.2130221e-07 -0.0065666789 0 18908300 -0.0065666801 -0.0065666801 -2.8934781e-07 4.1728181e-07 -1.1637989e-06 -1.2152634e-07 -0.0065666801 0 18908400 -0.0065666812 -0.0065666812 -2.8611999e-07 4.1092338e-07 -1.1475341e-06 -1.2174926e-07 -0.0065666812 0 18908500 -0.0065666823 -0.0065666823 -2.8296614e-07 4.0471105e-07 -1.1316396e-06 -1.2196987e-07 -0.0065666823 0 18908600 -0.0065666834 -0.0065666834 -2.7988389e-07 3.9864109e-07 -1.1161056e-06 -1.221872e-07 -0.0065666834 0 18908700 -0.0065666845 -0.0065666845 -2.7687097e-07 3.9270987e-07 -1.1009224e-06 -1.2240035e-07 -0.0065666845 0 18908800 -0.0065666855 -0.0065666855 -2.7392517e-07 3.8691385e-07 -1.0860808e-06 -1.2260853e-07 -0.0065666855 0 18908900 -0.0065666866 -0.0065666866 -2.7104442e-07 3.8124958e-07 -1.0715718e-06 -1.2281101e-07 -0.0065666866 0 18909000 -0.0065666877 -0.0065666877 -2.6822668e-07 3.7571368e-07 -1.0573866e-06 -1.2300714e-07 -0.0065666877 0 18909100 -0.0065666887 -0.0065666887 -2.6547002e-07 3.7030287e-07 -1.0435165e-06 -1.2319637e-07 -0.0065666887 0 18909200 -0.0065666898 -0.0065666898 -2.6277256e-07 3.6501396e-07 -1.0299535e-06 -1.2337818e-07 -0.0065666898 0 18909300 -0.0065666908 -0.0065666908 -2.6013251e-07 3.5984386e-07 -1.0166893e-06 -1.2355212e-07 -0.0065666908 0 18909400 -0.0065666919 -0.0065666919 -2.5754815e-07 3.5478949e-07 -1.0037161e-06 -1.2371782e-07 -0.0065666919 0 18909500 -0.0065666929 -0.0065666929 -2.5501778e-07 3.4984793e-07 -9.9102636e-07 -1.2387492e-07 -0.0065666929 0 18909600 -0.0065666939 -0.0065666939 -2.5253983e-07 3.4501629e-07 -9.7861263e-07 -1.2402314e-07 -0.0065666939 0 18909700 -0.0065666949 -0.0065666949 -2.5011273e-07 3.4029176e-07 -9.6646772e-07 -1.2416222e-07 -0.0065666949 0 18909800 -0.0065666959 -0.0065666959 -2.4773499e-07 3.3567162e-07 -9.5458464e-07 -1.2429196e-07 -0.0065666959 0 18909900 -0.0065666969 -0.0065666969 -2.4540519e-07 3.3115322e-07 -9.4295657e-07 -1.2441221e-07 -0.0065666969 0 18910000 -0.0065666979 -0.0065666979 -2.4312192e-07 3.2673395e-07 -9.315769e-07 -1.2452282e-07 -0.0065666979 0 18910100 -0.0065666989 -0.0065666989 -2.4088387e-07 3.2241128e-07 -9.2043921e-07 -1.2462368e-07 -0.0065666989 0 18910200 -0.0065666999 -0.0065666999 -2.3868974e-07 3.1818278e-07 -9.0953726e-07 -1.2471474e-07 -0.0065666999 0 18910300 -0.0065667008 -0.0065667008 -2.3653828e-07 3.1404605e-07 -8.9886497e-07 -1.2479593e-07 -0.0065667008 0 18910400 -0.0065667018 -0.0065667018 -2.3442831e-07 3.0999875e-07 -8.8841642e-07 -1.2486724e-07 -0.0065667018 0 18910500 -0.0065667028 -0.0065667028 -2.3235865e-07 3.0603862e-07 -8.7818588e-07 -1.2492867e-07 -0.0065667028 0 18910600 -0.0065667037 -0.0065667037 -2.3032818e-07 3.0216345e-07 -8.6816777e-07 -1.2498024e-07 -0.0065667037 0 18910700 -0.0065667047 -0.0065667047 -2.2833585e-07 2.9837108e-07 -8.5835665e-07 -1.2502199e-07 -0.0065667047 0 18910800 -0.0065667056 -0.0065667056 -2.2638059e-07 2.9465945e-07 -8.4874725e-07 -1.2505396e-07 -0.0065667056 0 18910900 -0.0065667065 -0.0065667065 -2.2446141e-07 2.9102647e-07 -8.3933443e-07 -1.2507626e-07 -0.0065667065 0 18911000 -0.0065667075 -0.0065667075 -2.2257731e-07 2.874702e-07 -8.3011321e-07 -1.2508894e-07 -0.0065667075 0 18911100 -0.0065667084 -0.0065667084 -2.2072738e-07 2.8398869e-07 -8.2107873e-07 -1.2509211e-07 -0.0065667084 0 18911200 -0.0065667093 -0.0065667093 -2.189107e-07 2.8058007e-07 -8.1222628e-07 -1.2508588e-07 -0.0065667093 0 18911300 -0.0065667102 -0.0065667102 -2.1712638e-07 2.7724249e-07 -8.0355126e-07 -1.2507037e-07 -0.0065667102 0 18911400 -0.0065667111 -0.0065667111 -2.1537357e-07 2.7397419e-07 -7.9504921e-07 -1.250457e-07 -0.0065667111 0 18911500 -0.006566712 -0.006566712 -2.1365146e-07 2.7077343e-07 -7.8671579e-07 -1.2501201e-07 -0.006566712 0 18911600 -0.0065667129 -0.0065667129 -2.1195924e-07 2.676385e-07 -7.7854678e-07 -1.2496944e-07 -0.0065667129 0 18911700 -0.0065667138 -0.0065667138 -2.1029615e-07 2.6456778e-07 -7.7053809e-07 -1.2491814e-07 -0.0065667138 0 18911800 -0.0065667147 -0.0065667147 -2.0866144e-07 2.6155967e-07 -7.6268571e-07 -1.2485827e-07 -0.0065667147 0 18911900 -0.0065667156 -0.0065667156 -2.0705438e-07 2.586126e-07 -7.5498576e-07 -1.2478998e-07 -0.0065667156 0 18912000 -0.0065667165 -0.0065667165 -2.0547429e-07 2.5572505e-07 -7.4743447e-07 -1.2471345e-07 -0.0065667165 0 18912100 -0.0065667173 -0.0065667173 -2.0392047e-07 2.5289557e-07 -7.4002816e-07 -1.2462883e-07 -0.0065667173 0 18912200 -0.0065667182 -0.0065667182 -2.0239228e-07 2.5012269e-07 -7.3276326e-07 -1.2453628e-07 -0.0065667182 0 18912300 -0.0065667191 -0.0065667191 -2.0088908e-07 2.4740503e-07 -7.2563628e-07 -1.2443599e-07 -0.0065667191 0 18912400 -0.0065667199 -0.0065667199 -1.9941025e-07 2.4474123e-07 -7.1864385e-07 -1.2432813e-07 -0.0065667199 0 18912500 -0.0065667208 -0.0065667208 -1.9795519e-07 2.4212996e-07 -7.1178268e-07 -1.2421285e-07 -0.0065667208 0 18912600 -0.0065667216 -0.0065667216 -1.9652333e-07 2.3956993e-07 -7.0504958e-07 -1.2409035e-07 -0.0065667216 0 18912700 -0.0065667225 -0.0065667225 -1.9511412e-07 2.3705987e-07 -6.9844142e-07 -1.2396081e-07 -0.0065667225 0 18912800 -0.0065667233 -0.0065667233 -1.9372699e-07 2.3459858e-07 -6.9195518e-07 -1.2382438e-07 -0.0065667233 0 18912900 -0.0065667241 -0.0065667241 -1.9236142e-07 2.3218487e-07 -6.8558789e-07 -1.2368124e-07 -0.0065667241 0 18913000 -0.006566725 -0.006566725 -1.910169e-07 2.2981756e-07 -6.793367e-07 -1.2353157e-07 -0.006566725 0 18913100 -0.0065667258 -0.0065667258 -1.8969296e-07 2.2749554e-07 -6.7319884e-07 -1.2337557e-07 -0.0065667258 0 18913200 -0.0065667266 -0.0065667266 -1.8838906e-07 2.252177e-07 -6.6717155e-07 -1.2321335e-07 -0.0065667266 0 18913300 -0.0065667274 -0.0065667274 -1.8710479e-07 2.2298299e-07 -6.6125222e-07 -1.2304513e-07 -0.0065667274 0 18913400 -0.0065667283 -0.0065667283 -1.8583966e-07 2.2079035e-07 -6.5543828e-07 -1.2287105e-07 -0.0065667283 0 18913500 -0.0065667291 -0.0065667291 -1.8459325e-07 2.1863877e-07 -6.497272e-07 -1.2269131e-07 -0.0065667291 0 18913600 -0.0065667299 -0.0065667299 -1.8336511e-07 2.1652728e-07 -6.4411656e-07 -1.2250605e-07 -0.0065667299 0 18913700 -0.0065667307 -0.0065667307 -1.8215484e-07 2.144549e-07 -6.3860398e-07 -1.2231545e-07 -0.0065667307 0 18913800 -0.0065667315 -0.0065667315 -1.8096204e-07 2.124207e-07 -6.3318718e-07 -1.2211966e-07 -0.0065667315 0 18913900 -0.0065667323 -0.0065667323 -1.7978631e-07 2.1042378e-07 -6.2786389e-07 -1.2191883e-07 -0.0065667323 0 18914000 -0.0065667331 -0.0065667331 -1.7862728e-07 2.0846324e-07 -6.2263192e-07 -1.2171315e-07 -0.0065667331 0 18914100 -0.0065667338 -0.0065667338 -1.7748456e-07 2.0653822e-07 -6.1748915e-07 -1.2150274e-07 -0.0065667338 0 18914200 -0.0065667346 -0.0065667346 -1.763578e-07 2.0464789e-07 -6.1243352e-07 -1.2128777e-07 -0.0065667346 0 18914300 -0.0065667354 -0.0065667354 -1.7524664e-07 2.0279143e-07 -6.0746298e-07 -1.2106839e-07 -0.0065667354 0 18914400 -0.0065667362 -0.0065667362 -1.7415077e-07 2.0096804e-07 -6.025756e-07 -1.2084473e-07 -0.0065667362 0 18914500 -0.0065667369 -0.0065667369 -1.7306983e-07 1.9917693e-07 -5.9776946e-07 -1.2061697e-07 -0.0065667369 0 18914600 -0.0065667377 -0.0065667377 -1.7200351e-07 1.9741738e-07 -5.9304268e-07 -1.2038522e-07 -0.0065667377 0 18914700 -0.0065667385 -0.0065667385 -1.709515e-07 1.9568861e-07 -5.8839346e-07 -1.2014964e-07 -0.0065667385 0 18914800 -0.0065667392 -0.0065667392 -1.6991349e-07 1.9398994e-07 -5.8382005e-07 -1.1991035e-07 -0.0065667392 0 18914900 -0.00656674 -0.00656674 -1.6888919e-07 1.9232065e-07 -5.793207e-07 -1.1966751e-07 -0.00656674 0 18915000 -0.0065667407 -0.0065667407 -1.678783e-07 1.9068008e-07 -5.7489376e-07 -1.194212e-07 -0.0065667407 0 18915100 -0.0065667415 -0.0065667415 -1.6688055e-07 1.8906755e-07 -5.7053759e-07 -1.191716e-07 -0.0065667415 0 18915200 -0.0065667422 -0.0065667422 -1.6589567e-07 1.8748242e-07 -5.6625061e-07 -1.1891881e-07 -0.0065667422 0 18915300 -0.006566743 -0.006566743 -1.6492339e-07 1.8592407e-07 -5.6203128e-07 -1.1866298e-07 -0.006566743 0 18915400 -0.0065667437 -0.0065667437 -1.6396345e-07 1.8439188e-07 -5.5787806e-07 -1.1840419e-07 -0.0065667437 0 18915500 -0.0065667445 -0.0065667445 -1.6301561e-07 1.8288527e-07 -5.537895e-07 -1.1814259e-07 -0.0065667445 0 18915600 -0.0065667452 -0.0065667452 -1.6207961e-07 1.8140364e-07 -5.4976419e-07 -1.1787827e-07 -0.0065667452 0 18915700 -0.0065667459 -0.0065667459 -1.6115522e-07 1.7994643e-07 -5.4580072e-07 -1.1761138e-07 -0.0065667459 0 18915800 -0.0065667466 -0.0065667466 -1.6024221e-07 1.785131e-07 -5.4189774e-07 -1.1734199e-07 -0.0065667466 0 18915900 -0.0065667474 -0.0065667474 -1.5934034e-07 1.7710311e-07 -5.3805391e-07 -1.1707022e-07 -0.0065667474 0 18916000 -0.0065667481 -0.0065667481 -1.5844941e-07 1.7571592e-07 -5.3426795e-07 -1.1679619e-07 -0.0065667481 0 18916100 -0.0065667488 -0.0065667488 -1.5756919e-07 1.7435105e-07 -5.3053863e-07 -1.1651998e-07 -0.0065667488 0 18916196 -0.0065667495 -0.0065667495 -1.5673406e-07 1.7306129e-07 -5.270106e-07 -1.1625288e-07 -0.0065667495 0 Loop time of 44.0775 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656665356536 -0.0065667494798 -0.00656674948691 Force two-norm initial, final = 8.65602e-06 2.66707e-06 Force max component initial, final = 4.79847e-06 5.2532e-07 Final line search alpha, max atom move = 1 5.2532e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94717 | 0.94717 | 0.94717 | 0.0 | 2.15 Output | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 0.01 Modify | 0.088364 | 0.088364 | 0.088364 | 0.0 | 0.20 Other | | 3.42 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18916196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18916196 -0.0065657998 -0.0065657998 0.0012795423 0.00090435667 -0.001024826 0.0039590961 -0.0065657998 0 18916200 -0.0065658002 -0.0065658002 0.0007178718 0.00048819128 -0.0010240953 0.0026895195 -0.0065658002 0 18916300 -0.0065658015 -0.0065658015 3.6517506e-08 9.0709144e-07 -1.1296701e-06 3.3213116e-07 -0.0065658015 0 18916400 -0.0065658024 -0.0065658024 3.432136e-08 -5.3050197e-07 1.1608979e-06 -5.2743187e-07 -0.0065658024 0 18916500 -0.0065658033 -0.0065658033 3.2139827e-08 -5.1740827e-07 1.125349e-06 -5.1152122e-07 -0.0065658033 0 18916600 -0.0065658041 -0.0065658041 2.9949012e-08 -4.9996288e-07 1.0858756e-06 -4.9606565e-07 -0.0065658041 0 18916700 -0.0065658049 -0.0065658049 2.7756948e-08 -4.8306897e-07 1.0475975e-06 -4.8125765e-07 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-0.0065658115 0 18917700 -0.0065658122 -0.0065658122 6.5802386e-09 -3.4121788e-07 7.2351613e-07 -3.6255753e-07 -0.0065658122 0 18917800 -0.0065658128 -0.0065658128 4.5946455e-09 -3.2938824e-07 6.9627787e-07 -3.5310569e-07 -0.0065658128 0 18917900 -0.0065658135 -0.0065658135 2.6401487e-09 -3.1793019e-07 6.6986524e-07 -3.4401461e-07 -0.0065658135 0 18918000 -0.0065658141 -0.0065658141 7.1779506e-10 -3.0683129e-07 6.4425255e-07 -3.3526787e-07 -0.0065658141 0 18918100 -0.0065658147 -0.0065658147 -1.171449e-09 -2.9607949e-07 6.19415e-07 -3.2684986e-07 -0.0065658147 0 18918200 -0.0065658153 -0.0065658153 -3.0268266e-09 -2.8566321e-07 5.9532854e-07 -3.1874581e-07 -0.0065658153 0 18918300 -0.006565816 -0.006565816 -4.8476801e-09 -2.7557127e-07 5.7196991e-07 -3.1094168e-07 -0.006565816 0 18918400 -0.0065658165 -0.0065658165 -6.6335202e-09 -2.6579295e-07 5.4931659e-07 -3.034242e-07 -0.0065658165 0 18918500 -0.0065658171 -0.0065658171 -8.3839267e-09 -2.5631785e-07 5.2734677e-07 -2.961807e-07 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-0.0065658221 0 18919500 -0.0065658226 -0.0065658226 -2.3915897e-08 -1.7621152e-07 3.4091386e-07 -2.3645003e-07 -0.0065658226 0 18919600 -0.0065658231 -0.0065658231 -2.5274464e-08 -1.6948432e-07 3.2520714e-07 -2.3154621e-07 -0.0065658231 0 18919700 -0.0065658237 -0.0065658237 -2.6598772e-08 -1.6296114e-07 3.0997055e-07 -2.2680572e-07 -0.0065658237 0 18919800 -0.0065658242 -0.0065658242 -2.7889244e-08 -1.5663551e-07 2.9518973e-07 -2.2222196e-07 -0.0065658242 0 18919900 -0.0065658247 -0.0065658247 -2.914632e-08 -1.5050113e-07 2.8085081e-07 -2.1778865e-07 -0.0065658247 0 18920000 -0.0065658252 -0.0065658252 -3.0370447e-08 -1.4455191e-07 2.6694035e-07 -2.1349978e-07 -0.0065658252 0 18920100 -0.0065658257 -0.0065658257 -3.1562117e-08 -1.38782e-07 2.5344529e-07 -2.0934964e-07 -0.0065658257 0 18920200 -0.0065658262 -0.0065658262 -3.2721821e-08 -1.3318573e-07 2.4035305e-07 -2.0533278e-07 -0.0065658262 0 18920300 -0.0065658266 -0.0065658266 -3.385007e-08 -1.2775761e-07 2.2765139e-07 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5.3946669e-08 -1.4860757e-07 -0.0065658349 0 18922200 -0.0065658354 -0.0065658354 -5.0036365e-08 -5.0481253e-08 4.6788168e-08 -1.4641601e-07 -0.0065658354 0 18922300 -0.0065658358 -0.0065658358 -5.0650236e-08 -4.750765e-08 3.9842134e-08 -1.4428519e-07 -0.0065658358 0 18922400 -0.0065658362 -0.0065658362 -5.1243991e-08 -4.4621195e-08 3.3102264e-08 -1.4221304e-07 -0.0065658362 0 18922500 -0.0065658367 -0.0065658367 -5.1818114e-08 -4.1819258e-08 2.6562473e-08 -1.4019756e-07 -0.0065658367 0 18922600 -0.0065658371 -0.0065658371 -5.237308e-08 -3.9099271e-08 2.0216831e-08 -1.382368e-07 -0.0065658371 0 18922700 -0.0065658375 -0.0065658375 -5.2909376e-08 -3.6458801e-08 1.4059612e-08 -1.3632894e-07 -0.0065658375 0 18922800 -0.0065658379 -0.0065658379 -5.3427457e-08 -3.3895434e-08 8.0852508e-09 -1.3447219e-07 -0.0065658379 0 18922900 -0.0065658384 -0.0065658384 -5.3927789e-08 -3.1406891e-08 2.2883644e-09 -1.3266484e-07 -0.0065658384 0 18923000 -0.0065658388 -0.0065658388 -5.4410806e-08 -2.8990905e-08 -3.3362633e-09 -1.3090525e-07 -0.0065658388 0 18923100 -0.0065658392 -0.0065658392 -5.4876962e-08 -2.6645335e-08 -8.7937051e-09 -1.2919185e-07 -0.0065658392 0 18923200 -0.0065658396 -0.0065658396 -5.5326688e-08 -2.4368073e-08 -1.4088875e-08 -1.2752312e-07 -0.0065658396 0 18923300 -0.00656584 -0.00656584 -5.5760392e-08 -2.2157088e-08 -1.9226513e-08 -1.2589758e-07 -0.00656584 0 18923400 -0.0065658405 -0.0065658405 -5.6178497e-08 -2.001042e-08 -2.4211238e-08 -1.2431383e-07 -0.0065658405 0 18923500 -0.0065658409 -0.0065658409 -5.6581416e-08 -1.7926166e-08 -2.9047533e-08 -1.2277055e-07 -0.0065658409 0 18923600 -0.0065658413 -0.0065658413 -5.6969527e-08 -1.5902449e-08 -3.373973e-08 -1.212664e-07 -0.0065658413 0 18923700 -0.0065658417 -0.0065658417 -5.7343234e-08 -1.3937518e-08 -3.829204e-08 -1.1980014e-07 -0.0065658417 0 18923800 -0.0065658421 -0.0065658421 -5.7702908e-08 -1.2029624e-08 -4.2708526e-08 -1.1837057e-07 -0.0065658421 0 18923900 -0.0065658425 -0.0065658425 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-0.0065658461 -6.0605547e-08 4.2569467e-09 -8.0217356e-08 -1.0585623e-07 -0.0065658461 0 18924900 -0.0065658465 -0.0065658465 -6.0833588e-08 5.6375248e-09 -8.3376339e-08 -1.0476195e-07 -0.0065658465 0 18925000 -0.0065658469 -0.0065658469 -6.1051516e-08 6.9781296e-09 -8.6439845e-08 -1.0369283e-07 -0.0065658469 0 18925100 -0.0065658473 -0.0065658473 -6.1259622e-08 8.2798827e-09 -8.9410593e-08 -1.0264816e-07 -0.0065658473 0 18925200 -0.0065658477 -0.0065658477 -6.1458163e-08 9.5439305e-09 -9.2291251e-08 -1.0162717e-07 -0.0065658477 0 18925300 -0.0065658481 -0.0065658481 -6.1647412e-08 1.0771348e-08 -9.5084407e-08 -1.0062918e-07 -0.0065658481 0 18925400 -0.0065658484 -0.0065658484 -6.1827624e-08 1.1963183e-08 -9.7792558e-08 -9.9653495e-08 -0.0065658484 0 18925500 -0.0065658488 -0.0065658488 -6.1999054e-08 1.3120459e-08 -1.0041813e-07 -9.8699487e-08 -0.0065658488 0 18925600 -0.0065658492 -0.0065658492 -6.2161944e-08 1.4244164e-08 -1.0296349e-07 -9.7766499e-08 -0.0065658492 0 18925700 -0.0065658496 -0.0065658496 -6.2316523e-08 1.5335267e-08 -1.0543091e-07 -9.6853925e-08 -0.0065658496 0 18925800 -0.00656585 -0.00656585 -6.246304e-08 1.6394679e-08 -1.0782262e-07 -9.5961175e-08 -0.00656585 0 18925900 -0.0065658504 -0.0065658504 -6.2601712e-08 1.7423327e-08 -1.1014077e-07 -9.508769e-08 -0.0065658504 0 18926000 -0.0065658507 -0.0065658507 -6.2732759e-08 1.8422061e-08 -1.1238745e-07 -9.4232888e-08 -0.0065658507 0 18926100 -0.0065658511 -0.0065658511 -6.2856397e-08 1.9391746e-08 -1.1456469e-07 -9.3396246e-08 -0.0065658511 0 18926196 -0.0065658515 -0.0065658515 -6.2968312e-08 2.029608e-08 -1.1659133e-07 -9.2609685e-08 -0.0065658515 0 Loop time of 43.9097 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656579980631 -0.00656585146618 -0.00656585146994 Force two-norm initial, final = 1.14705e-05 1.93895e-06 Force max component initial, final = 1.04511e-05 3.70223e-07 Final line search alpha, max atom move = 1 3.70223e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.343 | 39.343 | 39.343 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0777 | 1.0777 | 1.0777 | 0.0 | 2.45 Output | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.05 Modify | 0.088398 | 0.088398 | 0.088398 | 0.0 | 0.20 Other | | 3.377 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18926196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18926196 -0.0065635315 -0.0065635315 0.0030709242 -0.00013423895 -0.00042384445 0.0097708559 -0.0065635315 0 18926200 -0.0065635336 -0.0065635336 0.0017227348 -0.00064197161 -0.0008431353 0.0066533114 -0.0065635336 0 18926300 -0.006563539 -0.006563539 2.5367231e-07 -2.7856767e-06 3.4985602e-06 4.8133408e-08 -0.006563539 0 18926400 -0.0065635422 -0.0065635422 2.5170177e-07 -1.4712883e-06 4.4265938e-06 -2.2002002e-06 -0.0065635422 0 18926500 -0.0065635453 -0.0065635453 2.5360523e-07 -1.4239371e-06 4.2990164e-06 -2.1142636e-06 -0.0065635453 0 18926600 -0.0065635482 -0.0065635482 2.5487272e-07 -1.3793121e-06 4.1753684e-06 -2.0314381e-06 -0.0065635482 0 18926700 -0.0065635509 -0.0065635509 2.5555951e-07 -1.3363264e-06 4.0556154e-06 -1.9526105e-06 -0.0065635509 0 18926800 -0.0065635535 -0.0065635535 2.5571859e-07 -1.2949086e-06 3.9396244e-06 -1.87756e-06 -0.0065635535 0 18926900 -0.006563556 -0.006563556 2.5539896e-07 -1.2549921e-06 3.8272681e-06 -1.8060791e-06 -0.006563556 0 18927000 -0.0065635584 -0.0065635584 2.5464586e-07 -1.2165139e-06 3.7184239e-06 -1.7379724e-06 -0.0065635584 0 18927100 -0.0065635606 -0.0065635606 2.535011e-07 -1.1794138e-06 3.6129737e-06 -1.6730566e-06 -0.0065635606 0 18927200 -0.0065635627 -0.0065635627 2.5200325e-07 -1.1436346e-06 3.5108033e-06 -1.611159e-06 -0.0065635627 0 18927300 -0.0065635648 -0.0065635648 2.5018793e-07 -1.1091217e-06 3.4118029e-06 -1.5521174e-06 -0.0065635648 0 18927400 -0.0065635667 -0.0065635667 2.4808798e-07 -1.0758233e-06 3.3158665e-06 -1.4957793e-06 -0.0065635667 0 18927500 -0.0065635686 -0.0065635686 2.4573368e-07 -1.0436899e-06 3.2228919e-06 -1.442001e-06 -0.0065635686 0 18927600 -0.0065635703 -0.0065635703 2.4315294e-07 -1.0126744e-06 3.1327805e-06 -1.3906472e-06 -0.0065635703 0 18927700 -0.006563572 -0.006563572 2.4037146e-07 -9.8273185e-07 3.0454371e-06 -1.3415909e-06 -0.006563572 0 18927800 -0.0065635736 -0.0065635736 2.3741289e-07 -9.5381937e-07 2.96077e-06 -1.294712e-06 -0.0065635736 0 18927900 -0.0065635751 -0.0065635751 2.3429898e-07 -9.2589607e-07 2.8786907e-06 -1.2498977e-06 -0.0065635751 0 18928000 -0.0065635766 -0.0065635766 2.3104973e-07 -8.9892295e-07 2.7991138e-06 -1.2070416e-06 -0.0065635766 0 18928100 -0.006563578 -0.006563578 2.2768351e-07 -8.728627e-07 2.7219568e-06 -1.1660436e-06 -0.006563578 0 18928200 -0.0065635793 -0.0065635793 2.2421719e-07 -8.4767978e-07 2.6471403e-06 -1.1268089e-06 -0.0065635793 0 18928300 -0.0065635806 -0.0065635806 2.206662e-07 -8.2334018e-07 2.5745874e-06 -1.0892486e-06 -0.0065635806 0 18928400 -0.0065635818 -0.0065635818 2.1704472e-07 -7.9981144e-07 2.5042241e-06 -1.0532785e-06 -0.0065635818 0 18928500 -0.006563583 -0.006563583 2.1336572e-07 -7.7706249e-07 2.4359789e-06 -1.0188192e-06 -0.006563583 0 18928600 -0.0065635841 -0.0065635841 2.0964104e-07 -7.5506364e-07 2.3697827e-06 -9.8579593e-07 -0.0065635841 0 18928700 -0.0065635852 -0.0065635852 2.0588151e-07 -7.3378652e-07 2.305569e-06 -9.5413791e-07 -0.0065635852 0 18928800 -0.0065635863 -0.0065635863 2.0209698e-07 -7.1320397e-07 2.2432733e-06 -9.2377836e-07 -0.0065635863 0 18928900 -0.0065635873 -0.0065635873 1.9829646e-07 -6.9328996e-07 2.1828335e-06 -8.9465418e-07 -0.0065635873 0 18929000 -0.0065635882 -0.0065635882 1.9448812e-07 -6.7401966e-07 2.1241898e-06 -8.6670577e-07 -0.0065635882 0 18929100 -0.0065635891 -0.0065635891 1.9067937e-07 -6.553692e-07 2.0672841e-06 -8.3987675e-07 -0.0065635891 0 18929200 -0.00656359 -0.00656359 1.8687695e-07 -6.3731577e-07 2.0120605e-06 -8.1411383e-07 -0.00656359 0 18929300 -0.0065635909 -0.0065635909 1.8308693e-07 -6.1983753e-07 1.9584649e-06 -7.893666e-07 -0.0065635909 0 18929400 -0.0065635917 -0.0065635917 1.7931482e-07 -6.0291351e-07 1.9064453e-06 -7.6558735e-07 -0.0065635917 0 18929500 -0.0065635925 -0.0065635925 1.7556553e-07 -5.8652364e-07 1.8559512e-06 -7.4273096e-07 -0.0065635925 0 18929600 -0.0065635933 -0.0065635933 1.7184352e-07 -5.7064864e-07 1.8069339e-06 -7.2075466e-07 -0.0065635933 0 18929700 -0.006563594 -0.006563594 1.6815274e-07 -5.5527007e-07 1.7593463e-06 -6.99618e-07 -0.006563594 0 18929800 -0.0065635947 -0.0065635947 1.6449675e-07 -5.4037019e-07 1.713143e-06 -6.7928261e-07 -0.0065635947 0 18929900 -0.0065635954 -0.0065635954 1.6087867e-07 -5.2593204e-07 1.6682802e-06 -6.5971216e-07 -0.0065635954 0 18930000 -0.0065635961 -0.0065635961 1.5730129e-07 -5.1193927e-07 1.6247153e-06 -6.408722e-07 -0.0065635961 0 18930100 -0.0065635967 -0.0065635967 1.5376706e-07 -4.9837624e-07 1.5824075e-06 -6.2273006e-07 -0.0065635967 0 18930200 -0.0065635974 -0.0065635974 1.502781e-07 -4.852279e-07 1.5413169e-06 -6.0525475e-07 -0.0065635974 0 18930300 -0.006563598 -0.006563598 1.4683626e-07 -4.7247982e-07 1.5014055e-06 -5.8841687e-07 -0.006563598 0 18930400 -0.0065635986 -0.0065635986 1.4344315e-07 -4.6011812e-07 1.4626361e-06 -5.7218852e-07 -0.0065635986 0 18930500 -0.0065635991 -0.0065635991 1.401001e-07 -4.4812947e-07 1.424973e-06 -5.5654318e-07 -0.0065635991 0 18930600 -0.0065635997 -0.0065635997 1.3680826e-07 -4.3650105e-07 1.3883815e-06 -5.4145572e-07 -0.0065635997 0 18930700 -0.0065636002 -0.0065636002 1.3356855e-07 -4.2522055e-07 1.3528284e-06 -5.2690218e-07 -0.0065636002 0 18930800 -0.0065636008 -0.0065636008 1.3038173e-07 -4.1427613e-07 1.3182812e-06 -5.1285987e-07 -0.0065636008 0 18930900 -0.0065636013 -0.0065636013 1.2724838e-07 -4.036564e-07 1.2847087e-06 -4.9930717e-07 -0.0065636013 0 18931000 -0.0065636018 -0.0065636018 1.2416894e-07 -3.933504e-07 1.2520807e-06 -4.8622353e-07 -0.0065636018 0 18931100 -0.0065636023 -0.0065636023 1.2114368e-07 -3.833476e-07 1.220368e-06 -4.7358942e-07 -0.0065636023 0 18931200 -0.0065636027 -0.0065636027 1.1817278e-07 -3.7363785e-07 1.1895424e-06 -4.6138623e-07 -0.0065636027 0 18931300 -0.0065636032 -0.0065636032 1.1525628e-07 -3.642114e-07 1.1595765e-06 -4.4959624e-07 -0.0065636032 0 18931400 -0.0065636036 -0.0065636036 1.1239414e-07 -3.5505883e-07 1.1304439e-06 -4.3820263e-07 -0.0065636036 0 18931500 -0.0065636041 -0.0065636041 1.0958621e-07 -3.4617113e-07 1.102119e-06 -4.2718928e-07 -0.0065636041 0 18931600 -0.0065636045 -0.0065636045 1.0683226e-07 -3.3753955e-07 1.0745773e-06 -4.1654094e-07 -0.0065636045 0 18931700 -0.0065636049 -0.0065636049 1.0413196e-07 -3.2915572e-07 1.0477946e-06 -4.06243e-07 -0.0065636049 0 18931800 -0.0065636053 -0.0065636053 1.0148495e-07 -3.2101156e-07 1.021748e-06 -3.9628157e-07 -0.0065636053 0 18931900 -0.0065636057 -0.0065636057 9.8890787e-08 -3.1309925e-07 9.9641498e-07 -3.8664336e-07 -0.0065636057 0 18932000 -0.0065636061 -0.0065636061 9.6348972e-08 -3.0541133e-07 9.7177399e-07 -3.7731574e-07 -0.0065636061 0 18932100 -0.0065636065 -0.0065636065 9.3858957e-08 -2.9794054e-07 9.4780406e-07 -3.6828665e-07 -0.0065636065 0 18932200 -0.0065636069 -0.0065636069 9.1420182e-08 -2.9067989e-07 9.2448494e-07 -3.5954451e-07 -0.0065636069 0 18932300 -0.0065636072 -0.0065636072 8.9031995e-08 -2.8362267e-07 9.0179702e-07 -3.5107837e-07 -0.0065636072 0 18932400 -0.0065636076 -0.0065636076 8.6693741e-08 -2.767624e-07 8.797213e-07 -3.4287768e-07 -0.0065636076 0 18932500 -0.0065636079 -0.0065636079 8.4404747e-08 -2.7009281e-07 8.5823946e-07 -3.3493241e-07 -0.0065636079 0 18932600 -0.0065636083 -0.0065636083 8.2164289e-08 -2.6360789e-07 8.3733371e-07 -3.2723295e-07 -0.0065636083 0 18932700 -0.0065636086 -0.0065636086 7.9971633e-08 -2.5730181e-07 8.1698684e-07 -3.1977013e-07 -0.0065636086 0 18932800 -0.0065636089 -0.0065636089 7.7826035e-08 -2.5116895e-07 7.9718222e-07 -3.1253517e-07 -0.0065636089 0 18932900 -0.0065636093 -0.0065636093 7.5726727e-08 -2.4520388e-07 7.7790372e-07 -3.0551966e-07 -0.0065636093 0 18933000 -0.0065636096 -0.0065636096 7.3672938e-08 -2.3940138e-07 7.5913576e-07 -2.9871557e-07 -0.0065636096 0 18933100 -0.0065636099 -0.0065636099 7.1663869e-08 -2.337564e-07 7.4086322e-07 -2.9211522e-07 -0.0065636099 0 18933200 -0.0065636102 -0.0065636102 6.9698741e-08 -2.2826406e-07 7.230715e-07 -2.8571121e-07 -0.0065636102 0 18933300 -0.0065636105 -0.0065636105 6.7776746e-08 -2.2291965e-07 7.0574642e-07 -2.7949653e-07 -0.0065636105 0 18933400 -0.0065636108 -0.0065636108 6.5897084e-08 -2.1771862e-07 6.8887426e-07 -2.7346439e-07 -0.0065636108 0 18933500 -0.0065636111 -0.0065636111 6.4058958e-08 -2.126566e-07 6.724418e-07 -2.6760832e-07 -0.0065636111 0 18933600 -0.0065636114 -0.0065636114 6.2261553e-08 -2.0772932e-07 6.5643612e-07 -2.6192214e-07 -0.0065636114 0 18933700 -0.0065636117 -0.0065636117 6.050409e-08 -2.029327e-07 6.4084483e-07 -2.5639986e-07 -0.0065636117 0 18933800 -0.0065636119 -0.0065636119 5.8785753e-08 -1.9826277e-07 6.2565583e-07 -2.5103581e-07 -0.0065636119 0 18933900 -0.0065636122 -0.0065636122 5.7105774e-08 -1.9371569e-07 6.1085748e-07 -2.4582447e-07 -0.0065636122 0 18934000 -0.0065636125 -0.0065636125 5.5463332e-08 -1.892878e-07 5.9643842e-07 -2.4076063e-07 -0.0065636125 0 18934100 -0.0065636128 -0.0065636128 5.3857686e-08 -1.8497547e-07 5.8238774e-07 -2.3583921e-07 -0.0065636128 0 18934200 -0.006563613 -0.006563613 5.228804e-08 -1.8077529e-07 5.6869481e-07 -2.310554e-07 -0.006563613 0 18934300 -0.0065636133 -0.0065636133 5.0753632e-08 -1.7668391e-07 5.5534933e-07 -2.2640453e-07 -0.0065636133 0 18934400 -0.0065636135 -0.0065636135 4.9253715e-08 -1.7269808e-07 5.4234136e-07 -2.2188214e-07 -0.0065636135 0 18934500 -0.0065636138 -0.0065636138 4.7787542e-08 -1.6881468e-07 5.2966124e-07 -2.1748393e-07 -0.0065636138 0 18934600 -0.006563614 -0.006563614 4.635436e-08 -1.650307e-07 5.1729959e-07 -2.1320581e-07 -0.006563614 0 18934700 -0.0065636143 -0.0065636143 4.4953474e-08 -1.613432e-07 5.0524739e-07 -2.0904377e-07 -0.0065636143 0 18934800 -0.0065636145 -0.0065636145 4.3584147e-08 -1.5774937e-07 4.9349584e-07 -2.0499403e-07 -0.0065636145 0 18934900 -0.0065636148 -0.0065636148 4.224568e-08 -1.5424646e-07 4.8203642e-07 -2.0105291e-07 -0.0065636148 0 18935000 -0.006563615 -0.006563615 4.0937384e-08 -1.5083182e-07 4.7086087e-07 -1.9721689e-07 -0.006563615 0 18935100 -0.0065636152 -0.0065636152 3.9658579e-08 -1.4750291e-07 4.5996122e-07 -1.9348258e-07 -0.0065636152 0 18935200 -0.0065636155 -0.0065636155 3.8408589e-08 -1.4425722e-07 4.4932969e-07 -1.8984671e-07 -0.0065636155 0 18935300 -0.0065636157 -0.0065636157 3.718676e-08 -1.4109237e-07 4.3895878e-07 -1.8630613e-07 -0.0065636157 0 18935400 -0.0065636159 -0.0065636159 3.5992449e-08 -1.3800603e-07 4.2884121e-07 -1.8285783e-07 -0.0065636159 0 18935500 -0.0065636162 -0.0065636162 3.4825027e-08 -1.3499595e-07 4.1896991e-07 -1.7949888e-07 -0.0065636162 0 18935600 -0.0065636164 -0.0065636164 3.3683867e-08 -1.3205997e-07 4.0933804e-07 -1.7622648e-07 -0.0065636164 0 18935700 -0.0065636166 -0.0065636166 3.2568355e-08 -1.2919595e-07 3.9993894e-07 -1.7303793e-07 -0.0065636166 0 18935800 -0.0065636168 -0.0065636168 3.1477905e-08 -1.2640188e-07 3.907662e-07 -1.6993061e-07 -0.0065636168 0 18935900 -0.006563617 -0.006563617 3.0411931e-08 -1.2367575e-07 3.8181356e-07 -1.6690202e-07 -0.006563617 0 18936000 -0.0065636173 -0.0065636173 2.9369847e-08 -1.2101567e-07 3.7307496e-07 -1.6394975e-07 -0.0065636173 0 18936100 -0.0065636175 -0.0065636175 2.8351116e-08 -1.1841977e-07 3.6454454e-07 -1.6107142e-07 -0.0065636175 0 18936196 -0.0065636177 -0.0065636177 2.7394575e-08 -1.1598643e-07 3.565459e-07 -1.5837574e-07 -0.0065636177 0 Loop time of 43.9959 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656353152531 -0.00656361767165 -0.00656361767375 Force two-norm initial, final = 2.64974e-05 1.44814e-06 Force max component initial, final = 2.57947e-05 2.72076e-07 Final line search alpha, max atom move = 1 2.72076e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.431 | 39.431 | 39.431 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2202 | 1.2202 | 1.2202 | 0.0 | 2.77 Output | 0.003382 | 0.003382 | 0.003382 | 0.0 | 0.01 Modify | 0.027178 | 0.027178 | 0.027178 | 0.0 | 0.06 Other | | 3.314 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18936196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18936196 -0.0065601502 -0.0065601502 0.0045877834 -0.0011376108 0.00014129863 0.014759662 -0.0065601502 0 18936200 -0.0065601551 -0.0065601551 0.0025734637 -0.0016896786 -0.00064193604 0.010052006 -0.0065601551 0 18936300 -0.0065601677 -0.0065601677 4.0176458e-07 -4.8795863e-06 7.8077434e-06 -1.7228634e-06 -0.0065601677 0 18936400 -0.0065601754 -0.0065601754 4.0498443e-07 -1.1622658e-06 7.4079632e-06 -5.0307441e-06 -0.0065601754 0 18936500 -0.0065601826 -0.0065601826 4.1665133e-07 -1.1135405e-06 7.1886879e-06 -4.8251935e-06 -0.0065601826 0 18936600 -0.0065601895 -0.0065601895 4.2652825e-07 -1.0730827e-06 6.9811128e-06 -4.6284454e-06 -0.0065601895 0 18936700 -0.006560196 -0.006560196 4.3476237e-07 -1.0344817e-06 6.7804579e-06 -4.441689e-06 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-0.0065603389 1.1622226e-07 -1.009704e-07 8.2848829e-07 -3.7885111e-07 -0.0065603389 0 18945900 -0.0065603392 -0.0065603392 1.1428201e-07 -9.9170069e-08 8.1414335e-07 -3.7212727e-07 -0.0065603392 0 18946000 -0.0065603395 -0.0065603395 1.1238282e-07 -9.741325e-08 8.0013059e-07 -3.6556887e-07 -0.0065603395 0 18946100 -0.0065603399 -0.0065603399 1.1052374e-07 -9.5698654e-08 7.8644074e-07 -3.5917086e-07 -0.0065603399 0 18946196 -0.0065603401 -0.0065603401 1.087759e-07 -9.4091196e-08 7.7359399e-07 -3.5317509e-07 -0.0065603401 0 Loop time of 43.8528 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656015024615 -0.00656034014383 -0.00656034014684 Force two-norm initial, final = 4.0158e-05 1.73676e-06 Force max component initial, final = 3.89724e-05 3.75514e-07 Final line search alpha, max atom move = 1 3.75514e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.642 | 39.642 | 39.642 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.38 Output | 0.0033765 | 0.0033765 | 0.0033765 | 0.0 | 0.01 Modify | 0.010729 | 0.010729 | 0.010729 | 0.0 | 0.02 Other | | 3.153 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18946196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18946196 -0.0065561157 -0.0065561157 0.0056246448 -0.0019543159 0.00058518509 0.018243065 -0.0065561157 0 18946200 -0.0065561232 -0.0065561232 0.0031556997 -0.0024992633 -0.0004551442 0.012421506 -0.0065561232 0 18946300 -0.0065561431 -0.0065561431 6.2544848e-07 -4.7231472e-06 1.0880287e-05 -4.2807941e-06 -0.0065561431 0 18946400 -0.0065561553 -0.0065561553 6.3017338e-07 6.5537455e-07 9.4196698e-06 -8.1845242e-06 -0.0065561553 0 18946500 -0.0065561669 -0.0065561669 6.4761348e-07 6.5683819e-07 9.1331836e-06 -7.8471814e-06 -0.0065561669 0 18946600 -0.0065561779 -0.0065561779 6.6223371e-07 6.4778828e-07 8.8644301e-06 -7.5255172e-06 -0.0065561779 0 18946700 -0.0065561883 -0.0065561883 6.7427648e-07 6.3839829e-07 8.6050457e-06 -7.2206146e-06 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-0.0065563435 5.5575651e-07 3.7153741e-07 4.0074794e-06 -2.7117473e-06 -0.0065563435 0 18949600 -0.0065563464 -0.0065563464 5.4654655e-07 3.6381397e-07 3.9089271e-06 -2.6331014e-06 -0.0065563464 0 18949700 -0.0065563491 -0.0065563491 5.3736898e-07 3.5625409e-07 3.813423e-06 -2.5575701e-06 -0.0065563491 0 18949800 -0.0065563517 -0.0065563517 5.2823837e-07 3.4885677e-07 3.720861e-06 -2.4850027e-06 -0.0065563517 0 18949900 -0.0065563543 -0.0065563543 5.1916774e-07 3.4162074e-07 3.631139e-06 -2.4152565e-06 -0.0065563543 0 18950000 -0.0065563568 -0.0065563568 5.1016868e-07 3.3454448e-07 3.5441587e-06 -2.3481971e-06 -0.0065563568 0 18950100 -0.0065563592 -0.0065563592 5.0125147e-07 3.2762632e-07 3.4598254e-06 -2.2836973e-06 -0.0065563592 0 18950200 -0.0065563615 -0.0065563615 4.9242515e-07 3.2086432e-07 3.3780482e-06 -2.2216371e-06 -0.0065563615 0 18950300 -0.0065563637 -0.0065563637 4.836977e-07 3.1425646e-07 3.2987393e-06 -2.1619027e-06 -0.0065563637 0 18950400 -0.0065563659 -0.0065563659 4.7507606e-07 3.0780051e-07 3.2218144e-06 -2.1043868e-06 -0.0065563659 0 18950500 -0.006556368 -0.006556368 4.6656627e-07 3.0149418e-07 3.1471923e-06 -2.0489876e-06 -0.006556368 0 18950600 -0.00655637 -0.00655637 4.581735e-07 2.9533504e-07 3.0747945e-06 -1.9956091e-06 -0.00655637 0 18950700 -0.006556372 -0.006556372 4.4990219e-07 2.8932059e-07 3.0045459e-06 -1.9441599e-06 -0.006556372 0 18950800 -0.0065563739 -0.0065563739 4.4175606e-07 2.8344826e-07 2.9363738e-06 -1.8945539e-06 -0.0065563739 0 18950900 -0.0065563758 -0.0065563758 4.337382e-07 2.7771546e-07 2.8702083e-06 -1.8467092e-06 -0.0065563758 0 18951000 -0.0065563776 -0.0065563776 4.2585111e-07 2.7211948e-07 2.8059821e-06 -1.8005482e-06 -0.0065563776 0 18951100 -0.0065563794 -0.0065563794 4.1809678e-07 2.6665764e-07 2.7436302e-06 -1.7559975e-06 -0.0065563794 0 18951200 -0.0065563811 -0.0065563811 4.1047671e-07 2.6132722e-07 2.6830901e-06 -1.7129872e-06 -0.0065563811 0 18951300 -0.0065563827 -0.0065563827 4.02992e-07 2.5612548e-07 2.6243016e-06 -1.6714511e-06 -0.0065563827 0 18951400 -0.0065563844 -0.0065563844 3.9564331e-07 2.5104968e-07 2.5672065e-06 -1.6313263e-06 -0.0065563844 0 18951500 -0.0065563859 -0.0065563859 3.8843098e-07 2.4609709e-07 2.5117489e-06 -1.5925531e-06 -0.0065563859 0 18951600 -0.0065563875 -0.0065563875 3.8135503e-07 2.4126496e-07 2.4578749e-06 -1.5550747e-06 -0.0065563875 0 18951700 -0.006556389 -0.006556389 3.7441519e-07 2.3655058e-07 2.4055323e-06 -1.5188373e-06 -0.006556389 0 18951800 -0.0065563904 -0.0065563904 3.6761095e-07 2.3195126e-07 2.3546712e-06 -1.4837896e-06 -0.0065563904 0 18951900 -0.0065563918 -0.0065563918 3.6094154e-07 2.274643e-07 2.3052429e-06 -1.4498826e-06 -0.0065563918 0 18952000 -0.0065563932 -0.0065563932 3.5440601e-07 2.2308707e-07 2.2572011e-06 -1.4170701e-06 -0.0065563932 0 18952100 -0.0065563946 -0.0065563946 3.4800321e-07 2.1881694e-07 2.2105005e-06 -1.3853078e-06 -0.0065563946 0 18952200 -0.0065563959 -0.0065563959 3.4173187e-07 2.1465134e-07 2.165098e-06 -1.3545537e-06 -0.0065563959 0 18952300 -0.0065563972 -0.0065563972 3.3559053e-07 2.105877e-07 2.1209516e-06 -1.3247677e-06 -0.0065563972 0 18952400 -0.0065563984 -0.0065563984 3.2957764e-07 2.0662353e-07 2.0780209e-06 -1.2959115e-06 -0.0065563984 0 18952500 -0.0065563997 -0.0065563997 3.2369151e-07 2.0275634e-07 2.036267e-06 -1.2679488e-06 -0.0065563997 0 18952600 -0.0065564009 -0.0065564009 3.1793038e-07 1.989837e-07 1.9956523e-06 -1.2408449e-06 -0.0065564009 0 18952700 -0.006556402 -0.006556402 3.1229242e-07 1.9530324e-07 1.9561406e-06 -1.2145666e-06 -0.006556402 0 18952800 -0.0065564032 -0.0065564032 3.067757e-07 1.9171261e-07 1.9176968e-06 -1.1890823e-06 -0.0065564032 0 18952900 -0.0065564043 -0.0065564043 3.0137826e-07 1.8820951e-07 1.8802871e-06 -1.1643618e-06 -0.0065564043 0 18953000 -0.0065564054 -0.0065564054 2.9609808e-07 1.8479171e-07 1.843879e-06 -1.1403765e-06 -0.0065564054 0 18953100 -0.0065564065 -0.0065564065 2.9093309e-07 1.8145697e-07 1.8084409e-06 -1.1170986e-06 -0.0065564065 0 18953200 -0.0065564075 -0.0065564075 2.8588123e-07 1.7820316e-07 1.7739426e-06 -1.094502e-06 -0.0065564075 0 18953300 -0.0065564086 -0.0065564086 2.8094038e-07 1.7502816e-07 1.7403545e-06 -1.0725615e-06 -0.0065564086 0 18953400 -0.0065564096 -0.0065564096 2.761084e-07 1.7192991e-07 1.7076484e-06 -1.0512531e-06 -0.0065564096 0 18953500 -0.0065564105 -0.0065564105 2.713832e-07 1.6890639e-07 1.675797e-06 -1.0305538e-06 -0.0065564105 0 18953600 -0.0065564115 -0.0065564115 2.667626e-07 1.6595564e-07 1.6447738e-06 -1.0104416e-06 -0.0065564115 0 18953700 -0.0065564125 -0.0065564125 2.6224449e-07 1.6307572e-07 1.6145532e-06 -9.9089549e-07 -0.0065564125 0 18953800 -0.0065564134 -0.0065564134 2.5782673e-07 1.6026476e-07 1.5851107e-06 -9.7189529e-07 -0.0065564134 0 18953900 -0.0065564143 -0.0065564143 2.5350722e-07 1.5752093e-07 1.5564224e-06 -9.5342171e-07 -0.0065564143 0 18954000 -0.0065564152 -0.0065564152 2.4928383e-07 1.5484244e-07 1.5284653e-06 -9.3545628e-07 -0.0065564152 0 18954100 -0.0065564161 -0.0065564161 2.4515448e-07 1.5222755e-07 1.5012172e-06 -9.179813e-07 -0.0065564161 0 18954200 -0.0065564169 -0.0065564169 2.411171e-07 1.4967455e-07 1.4746565e-06 -9.0097978e-07 -0.0065564169 0 18954300 -0.0065564178 -0.0065564178 2.3716965e-07 1.4718181e-07 1.4487626e-06 -8.8443545e-07 -0.0065564178 0 18954400 -0.0065564186 -0.0065564186 2.3331009e-07 1.4474769e-07 1.4235153e-06 -8.6833273e-07 -0.0065564186 0 18954500 -0.0065564194 -0.0065564194 2.2953643e-07 1.4237063e-07 1.3988953e-06 -8.526566e-07 -0.0065564194 0 18954600 -0.0065564202 -0.0065564202 2.2584669e-07 1.400491e-07 1.3748837e-06 -8.3739273e-07 -0.0065564202 0 18954700 -0.006556421 -0.006556421 2.2223896e-07 1.3778162e-07 1.3514626e-06 -8.225273e-07 -0.006556421 0 18954800 -0.0065564218 -0.0065564218 2.1871129e-07 1.3556672e-07 1.3286142e-06 -8.080471e-07 -0.0065564218 0 18954900 -0.0065564225 -0.0065564225 2.1526183e-07 1.3340301e-07 1.3063219e-06 -7.9393938e-07 -0.0065564225 0 18955000 -0.0065564233 -0.0065564233 2.1188871e-07 1.312891e-07 1.284569e-06 -7.8019196e-07 -0.0065564233 0 18955100 -0.006556424 -0.006556424 2.0859011e-07 1.2922365e-07 1.2633398e-06 -7.6679309e-07 -0.006556424 0 18955200 -0.0065564247 -0.0065564247 2.0536428e-07 1.2720538e-07 1.2426189e-06 -7.5373146e-07 -0.0065564247 0 18955300 -0.0065564254 -0.0065564254 2.0220944e-07 1.2523302e-07 1.2223916e-06 -7.4099627e-07 -0.0065564254 0 18955400 -0.0065564261 -0.0065564261 1.9912391e-07 1.2330533e-07 1.2026434e-06 -7.2857706e-07 -0.0065564261 0 18955500 -0.0065564268 -0.0065564268 1.9610598e-07 1.2142112e-07 1.1833606e-06 -7.164638e-07 -0.0065564268 0 18955600 -0.0065564275 -0.0065564275 1.9315402e-07 1.1957924e-07 1.1645297e-06 -7.0464684e-07 -0.0065564275 0 18955700 -0.0065564282 -0.0065564282 1.9026641e-07 1.1777853e-07 1.1461376e-06 -6.931169e-07 -0.0065564282 0 18955800 -0.0065564288 -0.0065564288 1.8744159e-07 1.1601792e-07 1.1281719e-06 -6.8186503e-07 -0.0065564288 0 18955900 -0.0065564294 -0.0065564294 1.8467801e-07 1.1429633e-07 1.1106203e-06 -6.7088261e-07 -0.0065564294 0 18956000 -0.0065564301 -0.0065564301 1.8197416e-07 1.1261272e-07 1.0934711e-06 -6.6016139e-07 -0.0065564301 0 18956100 -0.0065564307 -0.0065564307 1.7932857e-07 1.1096608e-07 1.076713e-06 -6.4969333e-07 -0.0065564307 0 18956196 -0.0065564313 -0.0065564313 1.7684229e-07 1.0941919e-07 1.0609827e-06 -6.3987507e-07 -0.0065564313 0 Loop time of 44.0625 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655611573341 -0.00655643127294 -0.006556431279 Force two-norm initial, final = 4.98636e-05 2.46199e-06 Force max component initial, final = 4.81843e-05 6.2736e-07 Final line search alpha, max atom move = 1 6.2736e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.929 | 39.929 | 39.929 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84936 | 0.84936 | 0.84936 | 0.0 | 1.93 Output | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.09 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.25 Other | | 3.135 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18956196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18956196 -0.006551883 -0.006551883 0.0061195094 -0.0024932214 0.00087076007 0.019980989 -0.006551883 0 18956200 -0.006551892 -0.006551892 0.0034349093 -0.0029921078 -0.00030391722 0.013600753 -0.006551892 0 18956300 -0.0065519165 -0.0065519165 9.6278903e-07 -2.8785329e-06 1.2371691e-05 -6.6047915e-06 -0.0065519165 0 18956400 -0.0065519317 -0.0065519317 9.6072464e-07 3.323163e-06 1.0233311e-05 -1.06743e-05 -0.0065519317 0 18956500 -0.0065519461 -0.0065519461 9.7440767e-07 3.2447921e-06 9.9168547e-06 -1.0238424e-05 -0.0065519461 0 18956600 -0.0065519597 -0.0065519597 9.849113e-07 3.1568539e-06 9.6214564e-06 -9.8235764e-06 -0.0065519597 0 18956700 -0.0065519726 -0.0065519726 9.9252993e-07 3.0714754e-06 9.3366441e-06 -9.4305297e-06 -0.0065519726 0 18956800 -0.0065519849 -0.0065519849 9.9754628e-07 2.9886219e-06 9.0619676e-06 -9.0579507e-06 -0.0065519849 0 18956900 -0.0065519966 -0.0065519966 1.0002193e-06 2.9082281e-06 8.7970248e-06 -8.704595e-06 -0.0065519966 0 18957000 -0.0065520077 -0.0065520077 1.000786e-06 2.8302293e-06 8.5414309e-06 -8.3693022e-06 -0.0065520077 0 18957100 -0.0065520182 -0.0065520182 9.9946327e-07 2.754561e-06 8.2948183e-06 -8.0509895e-06 -0.0065520182 0 18957200 -0.0065520282 -0.0065520282 9.9644954e-07 2.6811598e-06 8.056835e-06 -7.7486462e-06 -0.0065520282 0 18957300 -0.0065520378 -0.0065520378 9.9192622e-07 2.6099629e-06 7.8271444e-06 -7.4613287e-06 -0.0065520378 0 18957400 -0.0065520469 -0.0065520469 9.8605912e-07 2.5409085e-06 7.6054242e-06 -7.1881553e-06 -0.0065520469 0 18957500 -0.0065520556 -0.0065520556 9.7899973e-07 2.4739358e-06 7.3913658e-06 -6.9283024e-06 -0.0065520556 0 18957600 -0.0065520639 -0.0065520639 9.7088636e-07 2.4089849e-06 7.184674e-06 -6.6809999e-06 -0.0065520639 0 18957700 -0.0065520719 -0.0065520719 9.6184522e-07 2.3459974e-06 6.9850657e-06 -6.4455274e-06 -0.0065520719 0 18957800 -0.0065520794 -0.0065520794 9.5199141e-07 2.2849155e-06 6.7922699e-06 -6.2212112e-06 -0.0065520794 0 18957900 -0.0065520867 -0.0065520867 9.4142983e-07 2.2256831e-06 6.6060269e-06 -6.0074205e-06 -0.0065520867 0 18958000 -0.0065520936 -0.0065520936 9.3025603e-07 2.1682451e-06 6.4260878e-06 -5.8035648e-06 -0.0065520936 0 18958100 -0.0065521003 -0.0065521003 9.1855692e-07 2.1125475e-06 6.2522142e-06 -5.6090909e-06 -0.0065521003 0 18958200 -0.0065521067 -0.0065521067 9.0641154e-07 2.0585379e-06 6.0841772e-06 -5.4234805e-06 -0.0065521067 0 18958300 -0.0065521128 -0.0065521128 8.9389169e-07 2.0061649e-06 5.9217576e-06 -5.2462475e-06 -0.0065521128 0 18958400 -0.0065521187 -0.0065521187 8.810625e-07 1.9553785e-06 5.7647452e-06 -5.0769362e-06 -0.0065521187 0 18958500 -0.0065521244 -0.0065521244 8.6798301e-07 1.9061299e-06 5.6129382e-06 -4.915119e-06 -0.0065521244 0 18958600 -0.0065521298 -0.0065521298 8.5470665e-07 1.8583716e-06 5.466143e-06 -4.7603946e-06 -0.0065521298 0 18958700 -0.006552135 -0.006552135 8.4128177e-07 1.8120573e-06 5.3241741e-06 -4.6123861e-06 -0.006552135 0 18958800 -0.0065521401 -0.0065521401 8.2775195e-07 1.7671421e-06 5.1868532e-06 -4.4707394e-06 -0.0065521401 0 18958900 -0.0065521449 -0.0065521449 8.1415651e-07 1.7235822e-06 5.0540092e-06 -4.3351219e-06 -0.0065521449 0 18959000 -0.0065521496 -0.0065521496 8.0053079e-07 1.6813352e-06 4.9254781e-06 -4.2052209e-06 -0.0065521496 0 18959100 -0.0065521541 -0.0065521541 7.8690653e-07 1.6403596e-06 4.8011021e-06 -4.0807421e-06 -0.0065521541 0 18959200 -0.0065521585 -0.0065521585 7.7331218e-07 1.6006154e-06 4.68073e-06 -3.9614088e-06 -0.0065521585 0 18959300 -0.0065521627 -0.0065521627 7.5977312e-07 1.5620636e-06 4.5642164e-06 -3.8469606e-06 -0.0065521627 0 18959400 -0.0065521667 -0.0065521667 7.4631199e-07 1.5246664e-06 4.4514216e-06 -3.737152e-06 -0.0065521667 0 18959500 -0.0065521707 -0.0065521707 7.3294888e-07 1.4883871e-06 4.3422115e-06 -3.6317519e-06 -0.0065521707 0 18959600 -0.0065521745 -0.0065521745 7.197016e-07 1.4531901e-06 4.2364573e-06 -3.5305426e-06 -0.0065521745 0 18959700 -0.0065521782 -0.0065521782 7.0658581e-07 1.419041e-06 4.1340352e-06 -3.4333188e-06 -0.0065521782 0 18959800 -0.0065521817 -0.0065521817 6.9361527e-07 1.3859063e-06 4.0348262e-06 -3.3398866e-06 -0.0065521817 0 18959900 -0.0065521852 -0.0065521852 6.8080198e-07 1.3537535e-06 3.9387159e-06 -3.2500635e-06 -0.0065521852 0 18960000 -0.0065521886 -0.0065521886 6.6815633e-07 1.3225514e-06 3.8455943e-06 -3.1636767e-06 -0.0065521886 0 18960100 -0.0065521918 -0.0065521918 6.5568725e-07 1.2922694e-06 3.7553558e-06 -3.0805635e-06 -0.0065521918 0 18960200 -0.006552195 -0.006552195 6.4340237e-07 1.2628781e-06 3.6678988e-06 -3.0005698e-06 -0.006552195 0 18960300 -0.0065521981 -0.0065521981 6.3130808e-07 1.234349e-06 3.5831256e-06 -2.9235503e-06 -0.0065521981 0 18960400 -0.0065522011 -0.0065522011 6.194097e-07 1.2066544e-06 3.5009421e-06 -2.8493673e-06 -0.0065522011 0 18960500 -0.006552204 -0.006552204 6.0771156e-07 1.1797676e-06 3.4212579e-06 -2.7778908e-06 -0.006552204 0 18960600 -0.0065522068 -0.0065522068 5.962171e-07 1.1536626e-06 3.3439862e-06 -2.7089975e-06 -0.0065522068 0 18960700 -0.0065522096 -0.0065522096 5.8492891e-07 1.1283146e-06 3.2690432e-06 -2.642571e-06 -0.0065522096 0 18960800 -0.0065522122 -0.0065522122 5.738489e-07 1.1036991e-06 3.1963485e-06 -2.5785009e-06 -0.0065522122 0 18960900 -0.0065522149 -0.0065522149 5.6297826e-07 1.0797928e-06 3.1258246e-06 -2.5166825e-06 -0.0065522149 0 18961000 -0.0065522174 -0.0065522174 5.5231765e-07 1.0565729e-06 3.0573969e-06 -2.4570168e-06 -0.0065522174 0 18961100 -0.0065522199 -0.0065522199 5.4186715e-07 1.0340175e-06 2.9909937e-06 -2.3994098e-06 -0.0065522199 0 18961200 -0.0065522223 -0.0065522223 5.3162638e-07 1.0121054e-06 2.9265459e-06 -2.3437722e-06 -0.0065522223 0 18961300 -0.0065522247 -0.0065522247 5.2159453e-07 9.9081601e-07 2.8639871e-06 -2.2900195e-06 -0.0065522247 0 18961400 -0.006552227 -0.006552227 5.1177041e-07 9.7012948e-07 2.8032532e-06 -2.2380715e-06 -0.006552227 0 18961500 -0.0065522292 -0.0065522292 5.0215249e-07 9.5002662e-07 2.7442825e-06 -2.1878517e-06 -0.0065522292 0 18961600 -0.0065522315 -0.0065522315 4.9273894e-07 9.3048881e-07 2.6870158e-06 -2.1392878e-06 -0.0065522315 0 18961700 -0.0065522336 -0.0065522336 4.8352766e-07 9.1149813e-07 2.6313957e-06 -2.0923109e-06 -0.0065522336 0 18961800 -0.0065522357 -0.0065522357 4.7451634e-07 8.930372e-07 2.5773673e-06 -2.0468554e-06 -0.0065522357 0 18961900 -0.0065522378 -0.0065522378 4.6570245e-07 8.7508923e-07 2.5248774e-06 -2.0028593e-06 -0.0065522378 0 18962000 -0.0065522398 -0.0065522398 4.5708327e-07 8.5763797e-07 2.4738749e-06 -1.9602631e-06 -0.0065522398 0 18962100 -0.0065522418 -0.0065522418 4.4865598e-07 8.4066775e-07 2.4243106e-06 -1.9190104e-06 -0.0065522418 0 18962200 -0.0065522437 -0.0065522437 4.4041757e-07 8.2416336e-07 2.3761371e-06 -1.8790477e-06 -0.0065522437 0 18962300 -0.0065522456 -0.0065522456 4.3236498e-07 8.0811017e-07 2.3293085e-06 -1.8403237e-06 -0.0065522456 0 18962400 -0.0065522475 -0.0065522475 4.2449501e-07 7.9249396e-07 2.2837807e-06 -1.8027896e-06 -0.0065522475 0 18962500 -0.0065522493 -0.0065522493 4.1680442e-07 7.7730104e-07 2.2395113e-06 -1.7663991e-06 -0.0065522493 0 18962600 -0.0065522511 -0.0065522511 4.0928989e-07 7.6251814e-07 2.1964593e-06 -1.7311078e-06 -0.0065522511 0 18962700 -0.0065522528 -0.0065522528 4.0194809e-07 7.4813246e-07 2.1545852e-06 -1.6968734e-06 -0.0065522528 0 18962800 -0.0065522546 -0.0065522546 3.947756e-07 7.3413161e-07 2.1138509e-06 -1.6636557e-06 -0.0065522546 0 18962900 -0.0065522562 -0.0065522562 3.8776905e-07 7.2050361e-07 2.0742197e-06 -1.6314161e-06 -0.0065522562 0 18963000 -0.0065522579 -0.0065522579 3.8092502e-07 7.0723688e-07 2.035656e-06 -1.6001178e-06 -0.0065522579 0 18963100 -0.0065522595 -0.0065522595 3.7424007e-07 6.9432023e-07 1.9981258e-06 -1.5697258e-06 -0.0065522595 0 18963200 -0.0065522611 -0.0065522611 3.6771081e-07 6.8174283e-07 1.9615961e-06 -1.5402065e-06 -0.0065522611 0 18963300 -0.0065522627 -0.0065522627 3.6133383e-07 6.6949424e-07 1.9260351e-06 -1.5115279e-06 -0.0065522627 0 18963400 -0.0065522642 -0.0065522642 3.5510576e-07 6.5756432e-07 1.8914121e-06 -1.4836592e-06 -0.0065522642 0 18963500 -0.0065522657 -0.0065522657 3.4902324e-07 6.4594331e-07 1.8576975e-06 -1.4565711e-06 -0.0065522657 0 18963600 -0.0065522672 -0.0065522672 3.4308296e-07 6.3462175e-07 1.8248628e-06 -1.4302356e-06 -0.0065522672 0 18963700 -0.0065522687 -0.0065522687 3.3728163e-07 6.235905e-07 1.7928802e-06 -1.4046258e-06 -0.0065522687 0 18963800 -0.0065522701 -0.0065522701 3.31616e-07 6.1284071e-07 1.7617234e-06 -1.3797161e-06 -0.0065522701 0 18963900 -0.0065522715 -0.0065522715 3.2608287e-07 6.0236385e-07 1.7313665e-06 -1.3554817e-06 -0.0065522715 0 18964000 -0.0065522729 -0.0065522729 3.2067908e-07 5.9215164e-07 1.7017847e-06 -1.3318991e-06 -0.0065522729 0 18964100 -0.0065522743 -0.0065522743 3.1540151e-07 5.821961e-07 1.6729542e-06 -1.3089457e-06 -0.0065522743 0 18964200 -0.0065522756 -0.0065522756 3.1024711e-07 5.7248948e-07 1.6448517e-06 -1.2865999e-06 -0.0065522756 0 18964300 -0.006552277 -0.006552277 3.0521286e-07 5.6302433e-07 1.617455e-06 -1.2648408e-06 -0.006552277 0 18964400 -0.0065522783 -0.0065522783 3.0029582e-07 5.5379342e-07 1.5907425e-06 -1.2436485e-06 -0.0065522783 0 18964500 -0.0065522796 -0.0065522796 2.9549307e-07 5.4478974e-07 1.5646934e-06 -1.2230039e-06 -0.0065522796 0 18964600 -0.0065522808 -0.0065522808 2.9080178e-07 5.3600653e-07 1.5392875e-06 -1.2028887e-06 -0.0065522808 0 18964700 -0.0065522821 -0.0065522821 2.8621914e-07 5.2743727e-07 1.5145055e-06 -1.1832853e-06 -0.0065522821 0 18964800 -0.0065522833 -0.0065522833 2.8174244e-07 5.1907561e-07 1.4903284e-06 -1.1641767e-06 -0.0065522833 0 18964900 -0.0065522845 -0.0065522845 2.7736899e-07 5.1091543e-07 1.4667383e-06 -1.1455468e-06 -0.0065522845 0 18965000 -0.0065522857 -0.0065522857 2.7309617e-07 5.0295082e-07 1.4437176e-06 -1.1273799e-06 -0.0065522857 0 18965100 -0.0065522869 -0.0065522869 2.6892143e-07 4.9517605e-07 1.4212492e-06 -1.109661e-06 -0.0065522869 0 18965200 -0.006552288 -0.006552288 2.6484225e-07 4.8758556e-07 1.3993169e-06 -1.0923757e-06 -0.006552288 0 18965300 -0.0065522892 -0.0065522892 2.608562e-07 4.80174e-07 1.3779048e-06 -1.0755102e-06 -0.0065522892 0 18965400 -0.0065522903 -0.0065522903 2.5696087e-07 4.7293618e-07 1.3569976e-06 -1.0590512e-06 -0.0065522903 0 18965500 -0.0065522914 -0.0065522914 2.5315394e-07 4.6586707e-07 1.3365806e-06 -1.0429858e-06 -0.0065522914 0 18965600 -0.0065522925 -0.0065522925 2.4943312e-07 4.5896181e-07 1.3166393e-06 -1.0273017e-06 -0.0065522925 0 18965700 -0.0065522936 -0.0065522936 2.4579619e-07 4.5221571e-07 1.29716e-06 -1.0119871e-06 -0.0065522936 0 18965800 -0.0065522946 -0.0065522946 2.4224097e-07 4.4562418e-07 1.2781292e-06 -9.970305e-07 -0.0065522946 0 18965900 -0.0065522957 -0.0065522957 2.3876536e-07 4.3918285e-07 1.2595342e-06 -9.8242092e-07 -0.0065522957 0 18966000 -0.0065522967 -0.0065522967 2.353673e-07 4.3288743e-07 1.2413622e-06 -9.6814778e-07 -0.0065522967 0 18966100 -0.0065522977 -0.0065522977 2.3204475e-07 4.267338e-07 1.2236013e-06 -9.5420087e-07 -0.0065522977 0 18966196 -0.0065522987 -0.0065522987 2.2892433e-07 4.2095599e-07 1.2069266e-06 -9.4110964e-07 -0.0065522987 0 Loop time of 43.8869 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655188299401 -0.00655229869172 -0.00655229870173 Force two-norm initial, final = 5.4814e-05 3.16474e-06 Force max component initial, final = 5.27939e-05 8.10603e-07 Final line search alpha, max atom move = 1 8.10603e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1641 | 1.1641 | 1.1641 | 0.0 | 2.65 Output | 0.0034783 | 0.0034783 | 0.0034783 | 0.0 | 0.01 Modify | 0.051831 | 0.051831 | 0.051831 | 0.0 | 0.12 Other | | 3.103 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18966196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18966196 -0.0065479263 -0.0065479263 0.0059453657 -0.0031902598 0.0010008307 0.020025526 -0.0065479263 0 18966200 -0.0065479355 -0.0065479355 0.0033392953 -0.0034835008 -0.00015298811 0.013654375 -0.0065479355 0 18966300 -0.0065479608 -0.0065479608 1.3462985e-06 -9.2002284e-07 1.2878526e-05 -7.9196074e-06 -0.0065479608 0 18966400 -0.0065479766 -0.0065479766 1.3300478e-06 5.8953401e-06 9.9745203e-06 -1.1879717e-05 -0.0065479766 0 18966500 -0.0065479916 -0.0065479916 1.3314241e-06 5.7376997e-06 9.6635247e-06 -1.1406952e-05 -0.0065479916 0 18966600 -0.0065480058 -0.0065480058 1.3300557e-06 5.5718147e-06 9.3754692e-06 -1.0957117e-05 -0.0065480058 0 18966700 -0.0065480193 -0.0065480193 1.3262244e-06 5.4115527e-06 9.0978547e-06 -1.0530734e-05 -0.0065480193 0 18966800 -0.0065480322 -0.0065480322 1.3202004e-06 5.2567451e-06 8.8302268e-06 -1.0126371e-05 -0.0065480322 0 18966900 -0.0065480444 -0.0065480444 1.3122303e-06 5.1071948e-06 8.5721851e-06 -9.7426888e-06 -0.0065480444 0 18967000 -0.0065480561 -0.0065480561 1.3025388e-06 4.9627116e-06 8.3233464e-06 -9.3784417e-06 -0.0065480561 0 18967100 -0.0065480672 -0.0065480672 1.2913303e-06 4.8231125e-06 8.083345e-06 -9.0324665e-06 -0.0065480672 0 18967200 -0.0065480778 -0.0065480778 1.2787912e-06 4.688221e-06 7.8518305e-06 -8.7036778e-06 -0.0065480778 0 18967300 -0.006548088 -0.006548088 1.2650909e-06 4.5578672e-06 7.6284683e-06 -8.3910627e-06 -0.006548088 0 18967400 -0.0065480976 -0.0065480976 1.2503834e-06 4.4318873e-06 7.4129379e-06 -8.093675e-06 -0.0065480976 0 18967500 -0.0065481069 -0.0065481069 1.2348085e-06 4.3101237e-06 7.2049327e-06 -7.8106308e-06 -0.0065481069 0 18967600 -0.0065481158 -0.0065481158 1.2184933e-06 4.1924245e-06 7.0041594e-06 -7.5411039e-06 -0.0065481158 0 18967700 -0.0065481243 -0.0065481243 1.2015529e-06 4.0786433e-06 6.8103371e-06 -7.2843217e-06 -0.0065481243 0 18967800 -0.0065481324 -0.0065481324 1.1840915e-06 3.9686393e-06 6.6231966e-06 -7.0395614e-06 -0.0065481324 0 18967900 -0.0065481402 -0.0065481402 1.1662035e-06 3.8622767e-06 6.4424804e-06 -6.8061467e-06 -0.0065481402 0 18968000 -0.0065481477 -0.0065481477 1.1479742e-06 3.759425e-06 6.2679416e-06 -6.5834441e-06 -0.0065481477 0 18968100 -0.0065481549 -0.0065481549 1.1294805e-06 3.6599581e-06 6.0993439e-06 -6.3708605e-06 -0.0065481549 0 18968200 -0.0065481619 -0.0065481619 1.1107918e-06 3.563755e-06 5.9364605e-06 -6.1678401e-06 -0.0065481619 0 18968300 -0.0065481685 -0.0065481685 1.0919706e-06 3.4706989e-06 5.7790745e-06 -5.9738615e-06 -0.0065481685 0 18968400 -0.006548175 -0.006548175 1.0730729e-06 3.3806774e-06 5.6269774e-06 -5.7884362e-06 -0.006548175 0 18968500 -0.0065481812 -0.0065481812 1.0541489e-06 3.2935823e-06 5.4799698e-06 -5.6111054e-06 -0.0065481812 0 18968600 -0.0065481872 -0.0065481872 1.0352436e-06 3.2093093e-06 5.3378603e-06 -5.4414387e-06 -0.0065481872 0 18968700 -0.0065481929 -0.0065481929 1.0163972e-06 3.1277581e-06 5.2004652e-06 -5.2790318e-06 -0.0065481929 0 18968800 -0.0065481985 -0.0065481985 9.9764516e-07 3.048832e-06 5.0676085e-06 -5.123505e-06 -0.0065481985 0 18968900 -0.0065482039 -0.0065482039 9.7901931e-07 2.9724379e-06 4.9391213e-06 -4.9745013e-06 -0.0065482039 0 18969000 -0.0065482091 -0.0065482091 9.6054757e-07 2.8984862e-06 4.8148414e-06 -4.8316849e-06 -0.0065482091 0 18969100 -0.0065482141 -0.0065482141 9.4225459e-07 2.8268906e-06 4.6946134e-06 -4.6947403e-06 -0.0065482141 0 18969200 -0.006548219 -0.006548219 9.2416194e-07 2.757568e-06 4.5782879e-06 -4.5633701e-06 -0.006548219 0 18969300 -0.0065482238 -0.0065482238 9.0628841e-07 2.6904384e-06 4.4657215e-06 -4.4372947e-06 -0.0065482238 0 18969400 -0.0065482284 -0.0065482284 8.8865029e-07 2.6254246e-06 4.3567768e-06 -4.3162505e-06 -0.0065482284 0 18969500 -0.0065482328 -0.0065482328 8.7126157e-07 2.5624524e-06 4.2513216e-06 -4.1999893e-06 -0.0065482328 0 18969600 -0.0065482372 -0.0065482372 8.5413416e-07 2.5014503e-06 4.149229e-06 -4.0882769e-06 -0.0065482372 0 18969700 -0.0065482414 -0.0065482414 8.3727809e-07 2.4423495e-06 4.0503772e-06 -3.9808925e-06 -0.0065482414 0 18969800 -0.0065482455 -0.0065482455 8.2070166e-07 2.3850837e-06 3.9546492e-06 -3.8776279e-06 -0.0065482455 0 18969900 -0.0065482494 -0.0065482494 8.0441164e-07 2.329589e-06 3.8619324e-06 -3.7782865e-06 -0.0065482494 0 18970000 -0.0065482533 -0.0065482533 7.8841341e-07 2.2758039e-06 3.7721189e-06 -3.6826825e-06 -0.0065482533 0 18970100 -0.0065482571 -0.0065482571 7.7271107e-07 2.2236691e-06 3.6851048e-06 -3.5906407e-06 -0.0065482571 0 18970200 -0.0065482608 -0.0065482608 7.573076e-07 2.1731276e-06 3.6007903e-06 -3.5019951e-06 -0.0065482608 0 18970300 -0.0065482643 -0.0065482643 7.4220495e-07 2.1241243e-06 3.5190796e-06 -3.4165891e-06 -0.0065482643 0 18970400 -0.0065482678 -0.0065482678 7.2740418e-07 2.0766064e-06 3.4398805e-06 -3.3342744e-06 -0.0065482678 0 18970500 -0.0065482712 -0.0065482712 7.1290549e-07 2.0305228e-06 3.3631043e-06 -3.2549107e-06 -0.0065482712 0 18970600 -0.0065482746 -0.0065482746 6.9870836e-07 1.9858244e-06 3.2886658e-06 -3.1783652e-06 -0.0065482746 0 18970700 -0.0065482778 -0.0065482778 6.8481163e-07 1.9424638e-06 3.2164831e-06 -3.104512e-06 -0.0065482778 0 18970800 -0.006548281 -0.006548281 6.7121354e-07 1.9003954e-06 3.1464774e-06 -3.0332322e-06 -0.006548281 0 18970900 -0.0065482841 -0.0065482841 6.5791185e-07 1.8595753e-06 3.0785728e-06 -2.9644125e-06 -0.0065482841 0 18971000 -0.0065482871 -0.0065482871 6.449038e-07 1.819961e-06 3.0126964e-06 -2.897946e-06 -0.0065482871 0 18971100 -0.0065482901 -0.0065482901 6.321863e-07 1.7815118e-06 2.9487781e-06 -2.8337309e-06 -0.0065482901 0 18971200 -0.006548293 -0.006548293 6.1975589e-07 1.7441883e-06 2.8867503e-06 -2.771671e-06 -0.006548293 0 18971300 -0.0065482959 -0.0065482959 6.0760877e-07 1.7079527e-06 2.8265482e-06 -2.7116746e-06 -0.0065482959 0 18971400 -0.0065482987 -0.0065482987 5.9574093e-07 1.6727684e-06 2.7681092e-06 -2.6536547e-06 -0.0065482987 0 18971500 -0.0065483014 -0.0065483014 5.8414811e-07 1.6386002e-06 2.711373e-06 -2.5975289e-06 -0.0065483014 0 18971600 -0.0065483041 -0.0065483041 5.7282587e-07 1.6054141e-06 2.6562819e-06 -2.5432184e-06 -0.0065483041 0 18971700 -0.0065483067 -0.0065483067 5.6176959e-07 1.5731775e-06 2.6027801e-06 -2.4906488e-06 -0.0065483067 0 18971800 -0.0065483093 -0.0065483093 5.5097456e-07 1.5418588e-06 2.5508138e-06 -2.4397488e-06 -0.0065483093 0 18971900 -0.0065483118 -0.0065483118 5.4043593e-07 1.5114276e-06 2.5003313e-06 -2.3904511e-06 -0.0065483118 0 18972000 -0.0065483143 -0.0065483143 5.3014878e-07 1.4818546e-06 2.4512829e-06 -2.3426912e-06 -0.0065483143 0 18972100 -0.0065483167 -0.0065483167 5.2010812e-07 1.4531115e-06 2.4036207e-06 -2.2964078e-06 -0.0065483167 0 18972200 -0.0065483191 -0.0065483191 5.1030895e-07 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1.9938629e-06 -1.9031937e-06 -0.0065483389 0 18973200 -0.0065483409 -0.0065483409 4.2449147e-07 1.1845701e-06 1.9587417e-06 -1.8698373e-06 -0.0065483409 0 18973300 -0.0065483429 -0.0065483429 4.1701848e-07 1.1639144e-06 1.9245507e-06 -1.8374096e-06 -0.0065483429 0 18973400 -0.0065483449 -0.0065483449 4.0972798e-07 1.1438007e-06 1.8912603e-06 -1.8058771e-06 -0.0065483449 0 18973500 -0.0065483468 -0.0065483468 4.0261541e-07 1.1242119e-06 1.858842e-06 -1.7752077e-06 -0.0065483468 0 18973600 -0.0065483487 -0.0065483487 3.9567632e-07 1.1051317e-06 1.8272679e-06 -1.7453706e-06 -0.0065483487 0 18973700 -0.0065483506 -0.0065483506 3.8890628e-07 1.0865439e-06 1.7965115e-06 -1.7163366e-06 -0.0065483506 0 18973800 -0.0065483525 -0.0065483525 3.8230098e-07 1.0684333e-06 1.7665471e-06 -1.6880775e-06 -0.0065483525 0 18973900 -0.0065483543 -0.0065483543 3.758562e-07 1.050785e-06 1.7373498e-06 -1.6605662e-06 -0.0065483543 0 18974000 -0.0065483561 -0.0065483561 3.6956778e-07 1.0335847e-06 1.7088957e-06 -1.6337771e-06 -0.0065483561 0 18974100 -0.0065483579 -0.0065483579 3.6343167e-07 1.0168186e-06 1.6811616e-06 -1.6076852e-06 -0.0065483579 0 18974200 -0.0065483596 -0.0065483596 3.574439e-07 1.0004732e-06 1.6541253e-06 -1.5822668e-06 -0.0065483596 0 18974300 -0.0065483613 -0.0065483613 3.5160059e-07 9.845358e-07 1.6277651e-06 -1.5574992e-06 -0.0065483613 0 18974400 -0.0065483631 -0.0065483631 3.4589792e-07 9.6899378e-07 1.6020604e-06 -1.5333604e-06 -0.0065483631 0 18974500 -0.0065483647 -0.0065483647 3.4033218e-07 9.5383514e-07 1.576991e-06 -1.5098296e-06 -0.0065483647 0 18974600 -0.0065483664 -0.0065483664 3.3489975e-07 9.3904826e-07 1.5525375e-06 -1.4868865e-06 -0.0065483664 0 18974700 -0.006548368 -0.006548368 3.295971e-07 9.246219e-07 1.5286813e-06 -1.4645119e-06 -0.006548368 0 18974754 -0.0065483689 -0.0065483689 3.2683813e-07 9.1711838e-07 1.5162734e-06 -1.4528774e-06 -0.0065483689 0 Loop time of 37.4955 on 1 procs for 8558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654792626831 -0.00654836889339 -0.00654836889339 Force two-norm initial, final = 5.52755e-05 4.02185e-06 Force max component initial, final = 5.29332e-05 1.00615e-06 Final line search alpha, max atom move = 0.5 5.03073e-07 Iterations, force evaluations = 8558 8559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.799 | 33.799 | 33.799 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87547 | 0.87547 | 0.87547 | 0.0 | 2.33 Output | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 0.01 Modify | 0.0092189 | 0.0092189 | 0.0092189 | 0.0 | 0.02 Other | | 2.809 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18974754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18974754 -0.0065439848 -0.0065439848 0.0060778866 -0.0025196569 0.0011223606 0.019630956 -0.0065439848 0 18974800 -0.0065440089 -0.0065440089 1.1012277e-05 -0.00029494086 -4.5929234e-05 0.00037390693 -0.0065440089 0 18974900 -0.0065440254 -0.0065440254 1.638381e-06 7.757829e-06 9.940744e-06 -1.278343e-05 -0.0065440254 0 18975000 -0.0065440411 -0.0065440411 1.628189e-06 7.9351626e-06 9.3887975e-06 -1.2439393e-05 -0.0065440411 0 18975100 -0.0065440561 -0.0065440561 1.6164314e-06 7.7021557e-06 9.1093014e-06 -1.1962163e-05 -0.0065440561 0 18975200 -0.0065440703 -0.0065440703 1.60263e-06 7.4765719e-06 8.8408293e-06 -1.1509511e-05 -0.0065440703 0 18975300 -0.0065440839 -0.0065440839 1.5870378e-06 7.2590422e-06 8.5820776e-06 -1.1080006e-05 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2.2986274e-06 -2.5727946e-06 -0.0065444082 0 18980900 -0.006544411 -0.006544411 5.4717433e-07 1.9114242e-06 2.2564532e-06 -2.5263543e-06 -0.006544411 0 18981000 -0.0065444138 -0.0065444138 5.3692795e-07 1.8766148e-06 2.2154404e-06 -2.4812714e-06 -0.0065444138 0 18981100 -0.0065444166 -0.0065444166 5.2693836e-07 1.8427586e-06 2.175551e-06 -2.4374944e-06 -0.0065444166 0 18981200 -0.0065444193 -0.0065444193 5.171992e-07 1.8098241e-06 2.1367478e-06 -2.3949743e-06 -0.0065444193 0 18981300 -0.006544422 -0.006544422 5.0770421e-07 1.7777814e-06 2.0989954e-06 -2.3536641e-06 -0.006544422 0 18981400 -0.0065444246 -0.0065444246 4.9844724e-07 1.7466013e-06 2.0622595e-06 -2.3135191e-06 -0.0065444246 0 18981500 -0.0065444272 -0.0065444272 4.8942224e-07 1.716256e-06 2.026507e-06 -2.2744962e-06 -0.0065444272 0 18981600 -0.0065444298 -0.0065444298 4.8062323e-07 1.6867184e-06 1.9917061e-06 -2.2365548e-06 -0.0065444298 0 18981700 -0.0065444323 -0.0065444323 4.7204439e-07 1.6579625e-06 1.9578262e-06 -2.1996555e-06 -0.0065444323 0 18981800 -0.0065444348 -0.0065444348 4.6367997e-07 1.6299633e-06 1.9248375e-06 -2.1637609e-06 -0.0065444348 0 18981900 -0.0065444373 -0.0065444373 4.5552437e-07 1.6026966e-06 1.8927117e-06 -2.1288352e-06 -0.0065444373 0 18982000 -0.0065444397 -0.0065444397 4.4757206e-07 1.576139e-06 1.8614211e-06 -2.094844e-06 -0.0065444397 0 18982100 -0.0065444421 -0.0065444421 4.3981767e-07 1.5502682e-06 1.8309393e-06 -2.0617544e-06 -0.0065444421 0 18982200 -0.0065444445 -0.0065444445 4.3225593e-07 1.5250623e-06 1.8012406e-06 -2.0295351e-06 -0.0065444445 0 18982300 -0.0065444468 -0.0065444468 4.2488168e-07 1.5005005e-06 1.7723003e-06 -1.9981558e-06 -0.0065444468 0 18982400 -0.0065444491 -0.0065444491 4.176899e-07 1.4765625e-06 1.7440948e-06 -1.9675876e-06 -0.0065444491 0 18982500 -0.0065444514 -0.0065444514 4.1067567e-07 1.4532289e-06 1.7166009e-06 -1.9378028e-06 -0.0065444514 0 18982600 -0.0065444537 -0.0065444537 4.0383418e-07 1.4304808e-06 1.6897965e-06 -1.9087748e-06 -0.0065444537 0 18982700 -0.0065444559 -0.0065444559 3.9716076e-07 1.4083002e-06 1.6636602e-06 -1.8804781e-06 -0.0065444559 0 18982800 -0.0065444581 -0.0065444581 3.9065083e-07 1.3866694e-06 1.6381713e-06 -1.8528883e-06 -0.0065444581 0 18982900 -0.0065444603 -0.0065444603 3.8429995e-07 1.3655717e-06 1.6133101e-06 -1.8259819e-06 -0.0065444603 0 18983000 -0.0065444624 -0.0065444624 3.7810377e-07 1.3449906e-06 1.5890571e-06 -1.7997363e-06 -0.0065444624 0 18983100 -0.0065444645 -0.0065444645 3.7205807e-07 1.3249104e-06 1.5653938e-06 -1.7741299e-06 -0.0065444645 0 18983200 -0.0065444666 -0.0065444666 3.6615872e-07 1.3053158e-06 1.5423023e-06 -1.7491419e-06 -0.0065444666 0 18983300 -0.0065444687 -0.0065444687 3.6040172e-07 1.2861922e-06 1.5197652e-06 -1.7247523e-06 -0.0065444687 0 18983400 -0.0065444708 -0.0065444708 3.5478315e-07 1.2675255e-06 1.497766e-06 -1.700942e-06 -0.0065444708 0 18983500 -0.0065444728 -0.0065444728 3.4929921e-07 1.2493017e-06 1.4762883e-06 -1.6776924e-06 -0.0065444728 0 18983600 -0.0065444748 -0.0065444748 3.4394622e-07 1.2315078e-06 1.4553166e-06 -1.6549857e-06 -0.0065444748 0 18983700 -0.0065444768 -0.0065444768 3.3872056e-07 1.2141309e-06 1.4348358e-06 -1.6328051e-06 -0.0065444768 0 18983800 -0.0065444788 -0.0065444788 3.3361873e-07 1.1971587e-06 1.4148314e-06 -1.6111339e-06 -0.0065444788 0 18983900 -0.0065444807 -0.0065444807 3.2863734e-07 1.1805792e-06 1.3952893e-06 -1.5899564e-06 -0.0065444807 0 18984000 -0.0065444826 -0.0065444826 3.2377307e-07 1.1643808e-06 1.3761958e-06 -1.5692574e-06 -0.0065444826 0 18984100 -0.0065444845 -0.0065444845 3.190227e-07 1.1485524e-06 1.3575379e-06 -1.5490223e-06 -0.0065444845 0 18984200 -0.0065444864 -0.0065444864 3.143831e-07 1.1330833e-06 1.3393029e-06 -1.5292369e-06 -0.0065444864 0 18984300 -0.0065444883 -0.0065444883 3.0985124e-07 1.1179629e-06 1.3214785e-06 -1.5098877e-06 -0.0065444883 0 18984400 -0.0065444901 -0.0065444901 3.0542414e-07 1.1031812e-06 1.3040527e-06 -1.4909615e-06 -0.0065444901 0 18984500 -0.0065444919 -0.0065444919 3.0109896e-07 1.0887285e-06 1.2870142e-06 -1.4724458e-06 -0.0065444919 0 18984600 -0.0065444937 -0.0065444937 2.9687289e-07 1.0745953e-06 1.2703518e-06 -1.4543284e-06 -0.0065444937 0 18984700 -0.0065444955 -0.0065444955 2.9274322e-07 1.0607725e-06 1.2540548e-06 -1.4365976e-06 -0.0065444955 0 18984754 -0.0065444965 -0.0065444965 2.9055236e-07 1.0534341e-06 1.2454027e-06 -1.4271797e-06 -0.0065444965 0 Loop time of 44.2255 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065439848347 -0.00654449646802 -0.00654449648571 Force two-norm initial, final = 5.40876e-05 4.20677e-06 Force max component initial, final = 5.19112e-05 1.01977e-06 Final line search alpha, max atom move = 1 1.01977e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.839 | 39.839 | 39.839 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83074 | 0.83074 | 0.83074 | 0.0 | 1.88 Output | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.09 Modify | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.07 Other | | 3.484 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18984754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18984754 -0.0065412365 -0.0065412365 0.0045428143 -0.0031232191 0.00062145089 0.016130211 -0.0065412365 0 18984800 -0.006541254 -0.006541254 9.0241844e-06 -0.00026874729 -2.0405617e-05 0.00031622546 -0.006541254 0 18984900 -0.0065412667 -0.0065412667 1.8268464e-06 8.163409e-06 8.2122053e-06 -1.0895075e-05 -0.0065412667 0 18985000 -0.0065412788 -0.0065412788 1.8001906e-06 8.3169054e-06 7.7047152e-06 -1.0621049e-05 -0.0065412788 0 18985100 -0.0065412903 -0.0065412903 1.773155e-06 8.0756252e-06 7.4798692e-06 -1.0236029e-05 -0.0065412903 0 18985200 -0.0065413013 -0.0065413013 1.7453046e-06 7.842098e-06 7.2639311e-06 -9.8701152e-06 -0.0065413013 0 18985300 -0.0065413119 -0.0065413119 1.7167949e-06 7.6169269e-06 7.0556852e-06 -9.5222275e-06 -0.0065413119 0 18985400 -0.006541322 -0.006541322 1.6877664e-06 7.3997815e-06 6.8548254e-06 -9.1913079e-06 -0.006541322 0 18985500 -0.0065413317 -0.0065413317 1.6583455e-06 7.1903433e-06 6.6610614e-06 -8.8763683e-06 -0.0065413317 0 18985600 -0.006541341 -0.006541341 1.6286456e-06 6.9883074e-06 6.474115e-06 -8.5764855e-06 -0.006541341 0 18985673 -0.0065413474 -0.0065413474 1.6071466e-06 6.8472609e-06 6.3435851e-06 -8.3694062e-06 -0.0065413474 0 Loop time of 4.35773 on 1 procs for 919 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654123654256 -0.00654134742243 -0.00654134742243 Force two-norm initial, final = 4.50286e-05 9.40062e-06 Force max component initial, final = 4.26721e-05 2.97871e-06 Final line search alpha, max atom move = 0.5 1.48935e-06 Iterations, force evaluations = 919 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8961 | 3.8961 | 3.8961 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 1.70 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.02 Other | | 0.3864 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18985673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18985673 -0.0065383283 -0.0065383283 0.0042141845 -0.0025219939 0.00050227416 0.014662273 -0.0065383283 0 18985700 -0.0065383454 -0.0065383454 9.2203827e-05 -0.00083013568 -0.00022379843 0.0013305456 -0.0065383454 0 18985800 -0.0065383741 -0.0065383741 2.175901e-06 1.4670399e-05 1.2840931e-05 -2.0983628e-05 -0.0065383741 0 18985900 -0.006538401 -0.006538401 2.1791592e-06 1.5231554e-05 1.187644e-05 -2.0570517e-05 -0.006538401 0 18986000 -0.0065384266 -0.0065384266 2.1792151e-06 1.474792e-05 1.1500788e-05 -1.9711064e-05 -0.0065384266 0 18986100 -0.0065384509 -0.0065384509 2.1744794e-06 1.4281053e-05 1.1141594e-05 -1.8899209e-05 -0.0065384509 0 18986200 -0.0065384739 -0.0065384739 2.1654996e-06 1.3832422e-05 1.0796103e-05 -1.8132026e-05 -0.0065384739 0 18986300 -0.0065384958 -0.0065384958 2.1527729e-06 1.340122e-05 1.0463726e-05 -1.7406628e-05 -0.0065384958 0 18986400 -0.0065385167 -0.0065385167 2.13675e-06 1.2986679e-05 1.0143905e-05 -1.6720334e-05 -0.0065385167 0 18986500 -0.0065385365 -0.0065385365 2.1178391e-06 1.2588066e-05 9.8361079e-06 -1.6070657e-05 -0.0065385365 0 18986600 -0.0065385554 -0.0065385554 2.0964098e-06 1.2204686e-05 9.5398291e-06 -1.5455286e-05 -0.0065385554 0 18986700 -0.0065385734 -0.0065385734 2.0727964e-06 1.1835878e-05 9.2545857e-06 -1.4872074e-05 -0.0065385734 0 18986800 -0.0065385907 -0.0065385907 2.0473014e-06 1.1481012e-05 8.9799174e-06 -1.4319025e-05 -0.0065385907 0 18986900 -0.0065386071 -0.0065386071 2.0201977e-06 1.1139491e-05 8.7153848e-06 -1.3794282e-05 -0.0065386071 0 18986999 -0.0065386226 -0.0065386226 1.9923131e-06 1.0817196e-05 8.4655725e-06 -1.330583e-05 -0.0065386226 0 Loop time of 5.91809 on 1 procs for 1326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653832827187 -0.00653862258495 -0.00653862258495 Force two-norm initial, final = 4.30635e-05 1.24195e-05 Force max component initial, final = 3.87997e-05 4.00825e-06 Final line search alpha, max atom move = 0.5 2.00412e-06 Iterations, force evaluations = 1326 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2707 | 5.2707 | 5.2707 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 2.49 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.02 Other | | 0.4982 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18986999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18986999 -0.0065358511 -0.0065358511 0.0039120284 -0.0018308434 0.00086458787 0.012702341 -0.0065358511 0 18987000 -0.0065358526 -0.0065358526 0.0033887962 -0.0019422871 0.00059601043 0.011512665 -0.0065358526 0 18987100 -0.0065358934 -0.0065358934 2.2949495e-06 1.4428629e-05 1.5101505e-05 -2.2645286e-05 -0.0065358934 0 18987200 -0.0065359266 -0.0065359266 2.2930765e-06 1.8694435e-05 1.2882469e-05 -2.4697675e-05 -0.0065359266 0 18987300 -0.0065359581 -0.0065359581 2.2996508e-06 1.8095757e-05 1.2463737e-05 -2.3660542e-05 -0.0065359581 0 18987400 -0.006535988 -0.006535988 2.3003209e-06 1.7512156e-05 1.2069601e-05 -2.2680795e-05 -0.006535988 0 18987464 -0.0065360061 -0.0065360061 2.2980148e-06 1.7156648e-05 1.1829244e-05 -2.2091848e-05 -0.0065360061 0 Loop time of 2.05505 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653585111789 -0.00653600608453 -0.00653600608453 Force two-norm initial, final = 3.905e-05 1.68056e-05 Force max component initial, final = 3.36224e-05 5.61661e-06 Final line search alpha, max atom move = 0.5 2.80831e-06 Iterations, force evaluations = 465 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9018 | 1.9018 | 1.9018 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 1.39 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.02 Other | | 0.124 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18987464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18987464 -0.0065339063 -0.0065339063 0.0029699726 -0.001660557 0.00049533383 0.010075141 -0.0065339063 0 18987500 -0.0065339277 -0.0065339277 2.0458546e-05 -0.00029204655 -5.0385863e-05 0.00040380805 -0.0065339277 0 18987600 -0.0065339733 -0.0065339733 2.2456559e-06 2.3542814e-05 1.5361812e-05 -3.2167659e-05 -0.0065339733 0 18987700 -0.0065340164 -0.0065340164 2.2851995e-06 2.3140455e-05 1.4607785e-05 -3.0892641e-05 -0.0065340164 0 18987800 -0.0065340573 -0.0065340573 2.3155268e-06 2.2362757e-05 1.4129257e-05 -2.9545434e-05 -0.0065340573 0 18987900 -0.006534096 -0.006534096 2.3370716e-06 2.1617073e-05 1.3670869e-05 -2.8276727e-05 -0.006534096 0 18988000 -0.0065341327 -0.0065341327 2.3507966e-06 2.0902709e-05 1.3230858e-05 -2.7081177e-05 -0.0065341327 0 18988100 -0.0065341676 -0.0065341676 2.3575727e-06 2.0218138e-05 1.2808388e-05 -2.5953808e-05 -0.0065341676 0 18988200 -0.0065342008 -0.0065342008 2.358187e-06 1.9561915e-05 1.2402668e-05 -2.4890022e-05 -0.0065342008 0 18988300 -0.0065342324 -0.0065342324 2.3533511e-06 1.8932678e-05 1.2012945e-05 -2.388557e-05 -0.0065342324 0 18988400 -0.0065342626 -0.0065342626 2.343708e-06 1.8329138e-05 1.1638506e-05 -2.293652e-05 -0.0065342626 0 18988500 -0.0065342913 -0.0065342913 2.3298383e-06 1.7750078e-05 1.1278671e-05 -2.2039235e-05 -0.0065342913 0 18988600 -0.0065343187 -0.0065343187 2.3122663e-06 1.7194347e-05 1.0932797e-05 -2.1190346e-05 -0.0065343187 0 18988700 -0.0065343449 -0.0065343449 2.2914649e-06 1.6660857e-05 1.060027e-05 -2.0386732e-05 -0.0065343449 0 18988800 -0.00653437 -0.00653437 2.2678607e-06 1.6148575e-05 1.0280506e-05 -1.9625499e-05 -0.00653437 0 18988900 -0.006534394 -0.006534394 2.2418381e-06 1.5656526e-05 9.9729506e-06 -1.8903963e-05 -0.006534394 0 18989000 -0.006534417 -0.006534417 2.2137431e-06 1.5183785e-05 9.6770755e-06 -1.8219631e-05 -0.006534417 0 18989100 -0.0065344391 -0.0065344391 2.1838873e-06 1.4729474e-05 9.3923778e-06 -1.757019e-05 -0.0065344391 0 18989200 -0.0065344603 -0.0065344603 2.1525506e-06 1.4292762e-05 9.1183785e-06 -1.6953488e-05 -0.0065344603 0 18989300 -0.0065344807 -0.0065344807 2.1199844e-06 1.3872859e-05 8.8546211e-06 -1.6367527e-05 -0.0065344807 0 18989400 -0.0065345003 -0.0065345003 2.0864143e-06 1.3469016e-05 8.600671e-06 -1.5810444e-05 -0.0065345003 0 18989500 -0.0065345192 -0.0065345192 2.0520424e-06 1.3080523e-05 8.3561135e-06 -1.5280509e-05 -0.0065345192 0 18989600 -0.0065345373 -0.0065345373 2.0170493e-06 1.2706703e-05 8.1205535e-06 -1.4776108e-05 -0.0065345373 0 18989700 -0.0065345549 -0.0065345549 1.9815967e-06 1.2346914e-05 7.8936143e-06 -1.4295738e-05 -0.0065345549 0 18989800 -0.0065345718 -0.0065345718 1.9458284e-06 1.2000546e-05 7.6749362e-06 -1.3837996e-05 -0.0065345718 0 18989900 -0.0065345882 -0.0065345882 1.9098728e-06 1.1667018e-05 7.4641764e-06 -1.3401576e-05 -0.0065345882 0 18990000 -0.006534604 -0.006534604 1.8738435e-06 1.1345778e-05 7.2610076e-06 -1.2985255e-05 -0.006534604 0 18990100 -0.0065346193 -0.0065346193 1.8378414e-06 1.1036302e-05 7.0651173e-06 -1.2587895e-05 -0.0065346193 0 18990200 -0.0065346341 -0.0065346341 1.8019557e-06 1.0738087e-05 6.8762074e-06 -1.2208427e-05 -0.0065346341 0 18990300 -0.0065346485 -0.0065346485 1.7662647e-06 1.0450659e-05 6.6939928e-06 -1.1845858e-05 -0.0065346485 0 18990400 -0.0065346624 -0.0065346624 1.7308374e-06 1.0173564e-05 6.5182017e-06 -1.1499253e-05 -0.0065346624 0 18990500 -0.0065346759 -0.0065346759 1.6957338e-06 9.9063685e-06 6.3485741e-06 -1.1167741e-05 -0.0065346759 0 18990600 -0.0065346891 -0.0065346891 1.6610064e-06 9.6486618e-06 6.1848617e-06 -1.0850504e-05 -0.0065346891 0 18990700 -0.0065347018 -0.0065347018 1.6267003e-06 9.4000507e-06 6.0268272e-06 -1.0546777e-05 -0.0065347018 0 18990800 -0.0065347142 -0.0065347142 1.5928545e-06 9.1601607e-06 5.8742437e-06 -1.0255841e-05 -0.0065347142 0 18990900 -0.0065347263 -0.0065347263 1.5595022e-06 8.9286346e-06 5.7268944e-06 -9.9770226e-06 -0.0065347263 0 18991000 -0.006534738 -0.006534738 1.5266712e-06 8.7051317e-06 5.5845718e-06 -9.70969e-06 -0.006534738 0 18991100 -0.0065347495 -0.0065347495 1.4943849e-06 8.4893265e-06 5.4470777e-06 -9.4532495e-06 -0.0065347495 0 18991200 -0.0065347606 -0.0065347606 1.4626625e-06 8.2809087e-06 5.3142222e-06 -9.2071434e-06 -0.0065347606 0 18991300 -0.0065347715 -0.0065347715 1.4315194e-06 8.0795816e-06 5.1858239e-06 -8.9708474e-06 -0.0065347715 0 18991400 -0.0065347821 -0.0065347821 1.4009677e-06 7.8850623e-06 5.0617092e-06 -8.7438684e-06 -0.0065347821 0 18991500 -0.0065347925 -0.0065347925 1.3710164e-06 7.69708e-06 4.9417117e-06 -8.5257426e-06 -0.0065347925 0 18991600 -0.0065348026 -0.0065348026 1.3416719e-06 7.5153765e-06 4.8256723e-06 -8.3160331e-06 -0.0065348026 0 18991700 -0.0065348125 -0.0065348125 1.3129383e-06 7.3397046e-06 4.7134388e-06 -8.1143284e-06 -0.0065348125 0 18991800 -0.0065348222 -0.0065348222 1.2848175e-06 7.1698283e-06 4.6048652e-06 -7.920241e-06 -0.0065348222 0 18991900 -0.0065348317 -0.0065348317 1.2573095e-06 7.0055216e-06 4.4998119e-06 -7.7334051e-06 -0.0065348317 0 18992000 -0.006534841 -0.006534841 1.2304126e-06 6.8465687e-06 4.398145e-06 -7.5534759e-06 -0.006534841 0 18992100 -0.00653485 -0.00653485 1.2041238e-06 6.692763e-06 4.2997365e-06 -7.380128e-06 -0.00653485 0 18992200 -0.0065348589 -0.0065348589 1.1784387e-06 6.5439069e-06 4.2044633e-06 -7.2130541e-06 -0.0065348589 0 18992300 -0.0065348676 -0.0065348676 1.1533518e-06 6.3998111e-06 4.112208e-06 -7.0519637e-06 -0.0065348676 0 18992400 -0.0065348762 -0.0065348762 1.1288566e-06 6.2602948e-06 4.0228576e-06 -6.8965825e-06 -0.0065348762 0 18992500 -0.0065348845 -0.0065348845 1.1049458e-06 6.1251845e-06 3.936304e-06 -6.7466511e-06 -0.0065348845 0 18992600 -0.0065348928 -0.0065348928 1.0816113e-06 5.9943143e-06 3.8524436e-06 -6.6019239e-06 -0.0065348928 0 18992700 -0.0065349008 -0.0065349008 1.0588445e-06 5.8675252e-06 3.771177e-06 -6.4621687e-06 -0.0065349008 0 18992800 -0.0065349087 -0.0065349087 1.0366361e-06 5.7446649e-06 3.6924089e-06 -6.3271654e-06 -0.0065349087 0 18992900 -0.0065349165 -0.0065349165 1.0149766e-06 5.6255876e-06 3.6160477e-06 -6.1967056e-06 -0.0065349165 0 18993000 -0.0065349242 -0.0065349242 9.9385585e-07 5.5101535e-06 3.5420058e-06 -6.0705918e-06 -0.0065349242 0 18993100 -0.0065349317 -0.0065349317 9.7326364e-07 5.3982286e-06 3.4701991e-06 -5.9486368e-06 -0.0065349317 0 18993200 -0.006534939 -0.006534939 9.5318943e-07 5.2896843e-06 3.4005467e-06 -5.8306628e-06 -0.006534939 0 18993300 -0.0065349463 -0.0065349463 9.3362252e-07 5.1843976e-06 3.3329712e-06 -5.7165012e-06 -0.0065349463 0 18993400 -0.0065349534 -0.0065349534 9.145521e-07 5.0822502e-06 3.2673982e-06 -5.6059921e-06 -0.0065349534 0 18993500 -0.0065349605 -0.0065349605 8.9596727e-07 4.983129e-06 3.2037562e-06 -5.4989834e-06 -0.0065349605 0 18993600 -0.0065349674 -0.0065349674 8.778571e-07 4.8869252e-06 3.1419767e-06 -5.3953306e-06 -0.0065349674 0 18993700 -0.0065349742 -0.0065349742 8.6021064e-07 4.7935344e-06 3.0819938e-06 -5.2948963e-06 -0.0065349742 0 18993800 -0.0065349809 -0.0065349809 8.4301698e-07 4.7028567e-06 3.0237443e-06 -5.19755e-06 -0.0065349809 0 18993900 -0.0065349875 -0.0065349875 8.2626527e-07 4.6147959e-06 2.9671674e-06 -5.1031675e-06 -0.0065349875 0 18994000 -0.006534994 -0.006534994 8.0994472e-07 4.5292599e-06 2.9122048e-06 -5.0116305e-06 -0.006534994 0 18994100 -0.0065350004 -0.0065350004 7.9404465e-07 4.44616e-06 2.8588003e-06 -4.9228263e-06 -0.0065350004 0 18994200 -0.0065350067 -0.0065350067 7.785545e-07 4.3654112e-06 2.8069001e-06 -4.8366478e-06 -0.0065350067 0 18994300 -0.0065350129 -0.0065350129 7.6346383e-07 4.2869319e-06 2.7564524e-06 -4.7529928e-06 -0.0065350129 0 18994400 -0.006535019 -0.006535019 7.4876237e-07 4.2106435e-06 2.7074074e-06 -4.6717638e-06 -0.006535019 0 18994500 -0.0065350251 -0.0065350251 7.3443998e-07 4.1364707e-06 2.6597173e-06 -4.592868e-06 -0.0065350251 0 18994600 -0.006535031 -0.006535031 7.2048671e-07 4.064341e-06 2.6133359e-06 -4.5162168e-06 -0.006535031 0 18994700 -0.0065350369 -0.0065350369 7.0689279e-07 3.9941849e-06 2.5682191e-06 -4.4417256e-06 -0.0065350369 0 18994800 -0.0065350427 -0.0065350427 6.9364861e-07 3.9259352e-06 2.5243243e-06 -4.3693137e-06 -0.0065350427 0 18994900 -0.0065350484 -0.0065350484 6.8074477e-07 3.8595278e-06 2.4816105e-06 -4.298904e-06 -0.0065350484 0 18995000 -0.0065350541 -0.0065350541 6.6817206e-07 3.7949006e-06 2.4400383e-06 -4.2304228e-06 -0.0065350541 0 18995100 -0.0065350597 -0.0065350597 6.5592145e-07 3.7319943e-06 2.3995699e-06 -4.1637998e-06 -0.0065350597 0 18995200 -0.0065350652 -0.0065350652 6.4398412e-07 3.6707515e-06 2.3601687e-06 -4.0989678e-06 -0.0065350652 0 18995300 -0.0065350706 -0.0065350706 6.3235147e-07 3.6111171e-06 2.3217997e-06 -4.0358624e-06 -0.0065350706 0 18995400 -0.006535076 -0.006535076 6.2101507e-07 3.5530383e-06 2.284429e-06 -3.974422e-06 -0.006535076 0 18995500 -0.0065350813 -0.0065350813 6.0996671e-07 3.4964639e-06 2.2480241e-06 -3.9145878e-06 -0.0065350813 0 18995600 -0.0065350865 -0.0065350865 5.9919836e-07 3.4413449e-06 2.2125536e-06 -3.8563034e-06 -0.0065350865 0 18995700 -0.0065350917 -0.0065350917 5.8870221e-07 3.3876341e-06 2.1779875e-06 -3.7995149e-06 -0.0065350917 0 18995800 -0.0065350968 -0.0065350968 5.7847065e-07 3.3352859e-06 2.1442966e-06 -3.7441705e-06 -0.0065350968 0 18995900 -0.0065351019 -0.0065351019 5.6849625e-07 3.2842565e-06 2.111453e-06 -3.6902208e-06 -0.0065351019 0 18996000 -0.0065351069 -0.0065351069 5.5877179e-07 3.2345039e-06 2.0794297e-06 -3.6376182e-06 -0.0065351069 0 18996100 -0.0065351119 -0.0065351119 5.4929021e-07 3.1859872e-06 2.0482006e-06 -3.5863173e-06 -0.0065351119 0 18996200 -0.0065351167 -0.0065351167 5.4004469e-07 3.1386675e-06 2.0177409e-06 -3.5362743e-06 -0.0065351167 0 18996300 -0.0065351216 -0.0065351216 5.3102854e-07 3.0925069e-06 1.9880262e-06 -3.4874476e-06 -0.0065351216 0 18996400 -0.0065351264 -0.0065351264 5.2223531e-07 3.0474692e-06 1.9590335e-06 -3.4397968e-06 -0.0065351264 0 18996500 -0.0065351311 -0.0065351311 5.1365867e-07 3.0035192e-06 1.9307402e-06 -3.3932834e-06 -0.0065351311 0 18996600 -0.0065351358 -0.0065351358 5.0529251e-07 2.9606233e-06 1.9031247e-06 -3.3478705e-06 -0.0065351358 0 18996700 -0.0065351404 -0.0065351404 4.9713088e-07 2.9187489e-06 1.8761662e-06 -3.3035224e-06 -0.0065351404 0 18996800 -0.006535145 -0.006535145 4.8916799e-07 2.8778645e-06 1.8498445e-06 -3.2602051e-06 -0.006535145 0 18996900 -0.0065351495 -0.0065351495 4.8139821e-07 2.83794e-06 1.8241403e-06 -3.2178857e-06 -0.0065351495 0 18997000 -0.006535154 -0.006535154 4.738161e-07 2.7989461e-06 1.7990348e-06 -3.1765326e-06 -0.006535154 0 18997100 -0.0065351584 -0.0065351584 4.6641634e-07 2.7608547e-06 1.77451e-06 -3.1361157e-06 -0.0065351584 0 18997200 -0.0065351628 -0.0065351628 4.591938e-07 2.7236385e-06 1.7505485e-06 -3.0966056e-06 -0.0065351628 0 18997300 -0.0065351672 -0.0065351672 4.5214347e-07 2.6872714e-06 1.7271334e-06 -3.0579745e-06 -0.0065351672 0 18997400 -0.0065351715 -0.0065351715 4.4526051e-07 2.6517282e-06 1.7042486e-06 -3.0201952e-06 -0.0065351715 0 18997464 -0.0065351742 -0.0065351742 4.4094106e-07 2.6294015e-06 1.6898732e-06 -2.9964515e-06 -0.0065351742 0 Loop time of 44.1074 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653390633634 -0.00653517417062 -0.00653517421319 Force two-norm initial, final = 3.48761e-05 6.52367e-06 Force max component initial, final = 2.66748e-05 1.58635e-06 Final line search alpha, max atom move = 1 1.58635e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.404 | 39.404 | 39.404 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1386 | 1.1386 | 1.1386 | 0.0 | 2.58 Output | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.05 Modify | 0.072225 | 0.072225 | 0.072225 | 0.0 | 0.16 Other | | 3.469 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18997464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18997464 -0.00653413 -0.00653413 0.001521603 -0.00091180208 0.00028814029 0.0051884708 -0.00653413 0 18997500 -0.0065341335 -0.0065341335 1.0515777e-05 -0.00016430669 -2.647201e-05 0.00022232603 -0.0065341335 0 18997600 -0.0065341399 -0.0065341399 1.1851147e-06 5.5376797e-06 3.6914881e-06 -5.6738236e-06 -0.0065341399 0 18997700 -0.0065341461 -0.0065341461 1.1570752e-06 5.6348785e-06 3.463764e-06 -5.627417e-06 -0.0065341461 0 18997800 -0.0065341523 -0.0065341523 1.1300173e-06 5.506698e-06 3.3842946e-06 -5.5009406e-06 -0.0065341523 0 18997900 -0.0065341584 -0.0065341584 1.1036536e-06 5.3821851e-06 3.3078764e-06 -5.3791006e-06 -0.0065341584 0 18998000 -0.0065341643 -0.0065341643 1.0779729e-06 5.2617103e-06 3.2339149e-06 -5.2617065e-06 -0.0065341643 0 18998100 -0.0065341701 -0.0065341701 1.0529633e-06 5.1451232e-06 3.1623181e-06 -5.1485514e-06 -0.0065341701 0 18998200 -0.0065341759 -0.0065341759 1.0286125e-06 5.0322781e-06 3.0929992e-06 -5.0394397e-06 -0.0065341759 0 18998300 -0.0065341815 -0.0065341815 1.0049078e-06 4.9230354e-06 3.0258746e-06 -4.9341866e-06 -0.0065341815 0 18998400 -0.0065341871 -0.0065341871 9.8183618e-07 4.8172614e-06 2.9608643e-06 -4.8326171e-06 -0.0065341871 0 18998500 -0.0065341925 -0.0065341925 9.5938432e-07 4.7148274e-06 2.8978911e-06 -4.7345656e-06 -0.0065341925 0 18998600 -0.0065341979 -0.0065341979 9.3753878e-07 4.6156104e-06 2.8368813e-06 -4.6398754e-06 -0.0065341979 0 18998700 -0.0065342032 -0.0065342032 9.1628595e-07 4.5194921e-06 2.7777637e-06 -4.5483979e-06 -0.0065342032 0 18998800 -0.0065342085 -0.0065342085 8.9561221e-07 4.426359e-06 2.7204701e-06 -4.4599924e-06 -0.0065342085 0 18998900 -0.0065342136 -0.0065342136 8.7550385e-07 4.3361022e-06 2.6649348e-06 -4.3745255e-06 -0.0065342136 0 18999000 -0.0065342187 -0.0065342187 8.5594722e-07 4.2486172e-06 2.6110949e-06 -4.2918705e-06 -0.0065342187 0 18999100 -0.0065342237 -0.0065342237 8.3692873e-07 4.1638037e-06 2.5588898e-06 -4.2119073e-06 -0.0065342237 0 18999200 -0.0065342286 -0.0065342286 8.1843484e-07 4.0815653e-06 2.5082613e-06 -4.134522e-06 -0.0065342286 0 18999300 -0.0065342335 -0.0065342335 8.0045215e-07 4.0018094e-06 2.4591534e-06 -4.0596063e-06 -0.0065342335 0 18999400 -0.0065342383 -0.0065342383 7.8296741e-07 3.9244472e-06 2.4115123e-06 -3.9870573e-06 -0.0065342383 0 18999500 -0.006534243 -0.006534243 7.6596749e-07 3.8493932e-06 2.3652864e-06 -3.9167771e-06 -0.006534243 0 18999600 -0.0065342477 -0.0065342477 7.4943949e-07 3.7765656e-06 2.3204258e-06 -3.8486729e-06 -0.0065342477 0 18999700 -0.0065342523 -0.0065342523 7.3337066e-07 3.7058854e-06 2.2768828e-06 -3.7826562e-06 -0.0065342523 0 18999800 -0.0065342569 -0.0065342569 7.1774849e-07 3.637277e-06 2.2346113e-06 -3.7186429e-06 -0.0065342569 0 18999900 -0.0065342614 -0.0065342614 7.0256069e-07 3.5706676e-06 2.1935673e-06 -3.6565528e-06 -0.0065342614 0 19000000 -0.0065342659 -0.0065342659 6.8779517e-07 3.5059872e-06 2.153708e-06 -3.5963097e-06 -0.0065342659 0 19000100 -0.0065342703 -0.0065342703 6.7344011e-07 3.4431686e-06 2.1149926e-06 -3.5378409e-06 -0.0065342703 0 19000200 -0.0065342746 -0.0065342746 6.5948391e-07 3.3821472e-06 2.0773817e-06 -3.4810771e-06 -0.0065342746 0 19000300 -0.006534279 -0.006534279 6.4591524e-07 3.3228607e-06 2.0408374e-06 -3.4259524e-06 -0.006534279 0 19000400 -0.0065342832 -0.0065342832 6.3272302e-07 3.2652495e-06 2.0053233e-06 -3.3724037e-06 -0.0065342832 0 19000500 -0.0065342874 -0.0065342874 6.1989638e-07 3.209256e-06 1.9708042e-06 -3.3203711e-06 -0.0065342874 0 19000600 -0.0065342916 -0.0065342916 6.0742478e-07 3.1548249e-06 1.9372465e-06 -3.269797e-06 -0.0065342916 0 19000700 -0.0065342957 -0.0065342957 5.9529787e-07 3.1019029e-06 1.9046176e-06 -3.2206269e-06 -0.0065342957 0 19000800 -0.0065342998 -0.0065342998 5.8350559e-07 3.050439e-06 1.8728862e-06 -3.1728085e-06 -0.0065342998 0 19000900 -0.0065343039 -0.0065343039 5.7203814e-07 3.0003839e-06 1.8420223e-06 -3.1262917e-06 -0.0065343039 0 19001000 -0.0065343079 -0.0065343079 5.6088595e-07 2.9516901e-06 1.8119967e-06 -3.081029e-06 -0.0065343079 0 19001100 -0.0065343118 -0.0065343118 5.500397e-07 2.9043121e-06 1.7827816e-06 -3.0369746e-06 -0.0065343118 0 19001200 -0.0065343157 -0.0065343157 5.3949035e-07 2.8582059e-06 1.7543501e-06 -2.9940849e-06 -0.0065343157 0 19001300 -0.0065343196 -0.0065343196 5.2922907e-07 2.8133292e-06 1.7266763e-06 -2.9523183e-06 -0.0065343196 0 19001400 -0.0065343235 -0.0065343235 5.1924729e-07 2.7696414e-06 1.6997352e-06 -2.9116346e-06 -0.0065343235 0 19001500 -0.0065343273 -0.0065343273 5.0953669e-07 2.7271032e-06 1.6735028e-06 -2.8719959e-06 -0.0065343273 0 19001600 -0.006534331 -0.006534331 5.0008914e-07 2.6856768e-06 1.6479559e-06 -2.8333653e-06 -0.006534331 0 19001700 -0.0065343348 -0.0065343348 4.908968e-07 2.6453261e-06 1.6230722e-06 -2.7957079e-06 -0.0065343348 0 19001800 -0.0065343385 -0.0065343385 4.81952e-07 2.6060158e-06 1.5988303e-06 -2.7589901e-06 -0.0065343385 0 19001900 -0.0065343421 -0.0065343421 4.7324733e-07 2.5677123e-06 1.5752094e-06 -2.7231796e-06 -0.0065343421 0 19002000 -0.0065343458 -0.0065343458 4.6477558e-07 2.530383e-06 1.5521895e-06 -2.6882457e-06 -0.0065343458 0 19002100 -0.0065343494 -0.0065343494 4.5652975e-07 2.4939967e-06 1.5297513e-06 -2.6541588e-06 -0.0065343494 0 19002200 -0.006534353 -0.006534353 4.4850306e-07 2.4585231e-06 1.5078764e-06 -2.6208903e-06 -0.006534353 0 19002300 -0.0065343565 -0.0065343565 4.4068892e-07 2.4239332e-06 1.4865468e-06 -2.5884132e-06 -0.0065343565 0 19002400 -0.00653436 -0.00653436 4.3308094e-07 2.3901988e-06 1.4657453e-06 -2.5567013e-06 -0.00653436 0 19002500 -0.0065343635 -0.0065343635 4.2567292e-07 2.357293e-06 1.4454553e-06 -2.5257295e-06 -0.0065343635 0 19002600 -0.0065343669 -0.0065343669 4.1845886e-07 2.3251897e-06 1.4256606e-06 -2.4954737e-06 -0.0065343669 0 19002700 -0.0065343704 -0.0065343704 4.1143293e-07 2.2938637e-06 1.4063459e-06 -2.4659108e-06 -0.0065343704 0 19002800 -0.0065343737 -0.0065343737 4.0458947e-07 2.2632908e-06 1.3874961e-06 -2.4370185e-06 -0.0065343737 0 19002900 -0.0065343771 -0.0065343771 3.9792303e-07 2.2334476e-06 1.369097e-06 -2.4087755e-06 -0.0065343771 0 19003000 -0.0065343804 -0.0065343804 3.9142829e-07 2.2043116e-06 1.3511345e-06 -2.3811612e-06 -0.0065343804 0 19003100 -0.0065343838 -0.0065343838 3.851001e-07 2.175861e-06 1.3335953e-06 -2.354156e-06 -0.0065343838 0 19003200 -0.006534387 -0.006534387 3.7893349e-07 2.1480747e-06 1.3164665e-06 -2.3277407e-06 -0.006534387 0 19003300 -0.0065343903 -0.0065343903 3.7292363e-07 2.1209326e-06 1.2997355e-06 -2.3018972e-06 -0.0065343903 0 19003400 -0.0065343935 -0.0065343935 3.6706584e-07 2.0944151e-06 1.2833903e-06 -2.2766079e-06 -0.0065343935 0 19003500 -0.0065343967 -0.0065343967 3.6135559e-07 2.0685033e-06 1.2674193e-06 -2.2518558e-06 -0.0065343967 0 19003600 -0.0065343999 -0.0065343999 3.5578849e-07 2.043179e-06 1.2518112e-06 -2.2276247e-06 -0.0065343999 0 19003700 -0.0065344031 -0.0065344031 3.5036028e-07 2.0184245e-06 1.2365552e-06 -2.2038989e-06 -0.0065344031 0 19003800 -0.0065344062 -0.0065344062 3.4506684e-07 1.994223e-06 1.2216408e-06 -2.1806633e-06 -0.0065344062 0 19003900 -0.0065344093 -0.0065344093 3.399042e-07 1.970558e-06 1.2070579e-06 -2.1579034e-06 -0.0065344093 0 19004000 -0.0065344124 -0.0065344124 3.3486847e-07 1.9474138e-06 1.1927968e-06 -2.1356051e-06 -0.0065344124 0 19004100 -0.0065344154 -0.0065344154 3.2995593e-07 1.9247749e-06 1.1788479e-06 -2.113755e-06 -0.0065344154 0 19004200 -0.0065344185 -0.0065344185 3.2516293e-07 1.9026266e-06 1.1652021e-06 -2.09234e-06 -0.0065344185 0 19004300 -0.0065344215 -0.0065344215 3.2048599e-07 1.8809547e-06 1.1518507e-06 -2.0713475e-06 -0.0065344215 0 19004400 -0.0065344245 -0.0065344245 3.1592168e-07 1.8597454e-06 1.1387852e-06 -2.0507655e-06 -0.0065344245 0 19004500 -0.0065344275 -0.0065344275 3.1146674e-07 1.8389853e-06 1.1259973e-06 -2.0305824e-06 -0.0065344275 0 19004600 -0.0065344304 -0.0065344304 3.0711795e-07 1.8186616e-06 1.113479e-06 -2.0107867e-06 -0.0065344304 0 19004700 -0.0065344333 -0.0065344333 3.0287223e-07 1.7987618e-06 1.1012226e-06 -1.9913677e-06 -0.0065344333 0 19004800 -0.0065344363 -0.0065344363 2.987266e-07 1.7792739e-06 1.0892208e-06 -1.9723149e-06 -0.0065344363 0 19004900 -0.0065344391 -0.0065344391 2.9467816e-07 1.7601862e-06 1.0774664e-06 -1.9536181e-06 -0.0065344391 0 19005000 -0.006534442 -0.006534442 2.907241e-07 1.7414876e-06 1.0659524e-06 -1.9352676e-06 -0.006534442 0 19005100 -0.0065344449 -0.0065344449 2.868617e-07 1.7231671e-06 1.054672e-06 -1.917254e-06 -0.0065344449 0 19005200 -0.0065344477 -0.0065344477 2.8308835e-07 1.7052142e-06 1.0436188e-06 -1.899568e-06 -0.0065344477 0 19005300 -0.0065344505 -0.0065344505 2.7940148e-07 1.6876188e-06 1.0327866e-06 -1.8822009e-06 -0.0065344505 0 19005400 -0.0065344533 -0.0065344533 2.7579864e-07 1.670371e-06 1.0221691e-06 -1.8651442e-06 -0.0065344533 0 19005500 -0.006534456 -0.006534456 2.7227742e-07 1.6534613e-06 1.0117606e-06 -1.8483896e-06 -0.006534456 0 19005600 -0.0065344588 -0.0065344588 2.6883552e-07 1.6368804e-06 1.0015553e-06 -1.8319292e-06 -0.0065344588 0 19005700 -0.0065344615 -0.0065344615 2.6547068e-07 1.6206196e-06 9.9154774e-07 -1.8157553e-06 -0.0065344615 0 19005800 -0.0065344642 -0.0065344642 2.6218076e-07 1.6046701e-06 9.817326e-07 -1.7998604e-06 -0.0065344642 0 19005900 -0.0065344669 -0.0065344669 2.5896363e-07 1.5890236e-06 9.7210468e-07 -1.7842374e-06 -0.0065344669 0 19006000 -0.0065344696 -0.0065344696 2.5581725e-07 1.573672e-06 9.6265901e-07 -1.7688793e-06 -0.0065344696 0 19006100 -0.0065344723 -0.0065344723 2.5273966e-07 1.5586076e-06 9.5339074e-07 -1.7537793e-06 -0.0065344723 0 19006200 -0.0065344749 -0.0065344749 2.4972894e-07 1.5438226e-06 9.4429519e-07 -1.738931e-06 -0.0065344749 0 19006300 -0.0065344775 -0.0065344775 2.4678324e-07 1.5293099e-06 9.3536782e-07 -1.724328e-06 -0.0065344775 0 19006400 -0.0065344801 -0.0065344801 2.4390077e-07 1.5150622e-06 9.2660425e-07 -1.7099642e-06 -0.0065344801 0 19006500 -0.0065344827 -0.0065344827 2.4107977e-07 1.5010728e-06 9.1800022e-07 -1.6958337e-06 -0.0065344827 0 19006600 -0.0065344853 -0.0065344853 2.3831857e-07 1.4873349e-06 9.0955159e-07 -1.6819308e-06 -0.0065344853 0 19006700 -0.0065344879 -0.0065344879 2.3561553e-07 1.4738421e-06 9.0125438e-07 -1.6682498e-06 -0.0065344879 0 19006800 -0.0065344904 -0.0065344904 2.3296908e-07 1.4605881e-06 8.9310473e-07 -1.6547856e-06 -0.0065344904 0 19006900 -0.0065344929 -0.0065344929 2.3037767e-07 1.4475668e-06 8.8509887e-07 -1.6415327e-06 -0.0065344929 0 19007000 -0.0065344954 -0.0065344954 2.2783982e-07 1.4347725e-06 8.7723318e-07 -1.6284862e-06 -0.0065344954 0 19007100 -0.0065344979 -0.0065344979 2.2535408e-07 1.4221994e-06 8.6950411e-07 -1.6156412e-06 -0.0065344979 0 19007200 -0.0065345004 -0.0065345004 2.2291906e-07 1.4098419e-06 8.6190828e-07 -1.602993e-06 -0.0065345004 0 19007300 -0.0065345029 -0.0065345029 2.2053342e-07 1.3976947e-06 8.5444236e-07 -1.5905369e-06 -0.0065345029 0 19007400 -0.0065345053 -0.0065345053 2.1819581e-07 1.3857527e-06 8.4710313e-07 -1.5782684e-06 -0.0065345053 0 19007464 -0.0065345069 -0.0065345069 2.1672437e-07 1.3782151e-06 8.4247107e-07 -1.5705131e-06 -0.0065345069 0 Loop time of 44.0691 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653412995482 -0.00653450684054 -0.00653450686484 Force two-norm initial, final = 1.61517e-05 4.92897e-06 Force max component initial, final = 1.37408e-05 1.01698e-06 Final line search alpha, max atom move = 1 1.01698e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.319 | 39.319 | 39.319 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0769 | 1.0769 | 1.0769 | 0.0 | 2.44 Output | 0.023708 | 0.023708 | 0.023708 | 0.0 | 0.05 Modify | 0.010939 | 0.010939 | 0.010939 | 0.0 | 0.02 Other | | 3.639 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19007464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19007464 -0.006534127 -0.006534127 0.0005604952 -0.00034145672 0.00011216505 0.0019107773 -0.006534127 0 19007500 -0.0065341281 -0.0065341281 3.968304e-06 -6.1093426e-05 -9.0130611e-06 8.2011399e-05 -0.0065341281 0 19007600 -0.0065341309 -0.0065341309 5.370058e-07 2.3948204e-06 1.5574442e-06 -2.3412472e-06 -0.0065341309 0 19007700 -0.0065341337 -0.0065341337 5.2524872e-07 2.4377216e-06 1.4746785e-06 -2.336654e-06 -0.0065341337 0 19007800 -0.0065341364 -0.0065341364 5.1392024e-07 2.3948199e-06 1.4482734e-06 -2.3013326e-06 -0.0065341364 0 19007900 -0.0065341392 -0.0065341392 5.0291918e-07 2.3529752e-06 1.4228233e-06 -2.267041e-06 -0.0065341392 0 19008000 -0.0065341419 -0.0065341419 4.9223584e-07 2.3123456e-06 1.3981115e-06 -2.2337496e-06 -0.0065341419 0 19008100 -0.0065341445 -0.0065341445 4.8186073e-07 2.2728899e-06 1.3741123e-06 -2.20142e-06 -0.0065341445 0 19008200 -0.0065341472 -0.0065341472 4.717846e-07 2.2345677e-06 1.3508015e-06 -2.1700154e-06 -0.0065341472 0 19008300 -0.0065341498 -0.0065341498 4.6199847e-07 2.1973405e-06 1.3281556e-06 -2.1395007e-06 -0.0065341498 0 19008400 -0.0065341525 -0.0065341525 4.5249356e-07 2.1611709e-06 1.3061523e-06 -2.1098424e-06 -0.0065341525 0 19008500 -0.006534155 -0.006534155 4.4326139e-07 2.1260229e-06 1.2847697e-06 -2.0810085e-06 -0.006534155 0 19008600 -0.0065341576 -0.0065341576 4.3429363e-07 2.0918621e-06 1.2639871e-06 -2.0529683e-06 -0.0065341576 0 19008700 -0.0065341602 -0.0065341602 4.2558225e-07 2.058655e-06 1.2437843e-06 -2.0256925e-06 -0.0065341602 0 19008800 -0.0065341627 -0.0065341627 4.1711942e-07 2.0263696e-06 1.2241419e-06 -1.9991532e-06 -0.0065341627 0 19008900 -0.0065341652 -0.0065341652 4.0889753e-07 1.9949749e-06 1.2050412e-06 -1.9733235e-06 -0.0065341652 0 19009000 -0.0065341677 -0.0065341677 4.0090918e-07 1.9644413e-06 1.1864642e-06 -1.9481779e-06 -0.0065341677 0 19009100 -0.0065341702 -0.0065341702 3.9314722e-07 1.9347398e-06 1.1683935e-06 -1.9236917e-06 -0.0065341702 0 19009200 -0.0065341727 -0.0065341727 3.8560468e-07 1.905843e-06 1.1508124e-06 -1.8998414e-06 -0.0065341727 0 19009300 -0.0065341751 -0.0065341751 3.7827481e-07 1.8777242e-06 1.1337048e-06 -1.8766045e-06 -0.0065341751 0 19009400 -0.0065341775 -0.0065341775 3.7115103e-07 1.8503576e-06 1.117055e-06 -1.8539595e-06 -0.0065341775 0 19009500 -0.0065341799 -0.0065341799 3.64227e-07 1.8237186e-06 1.1008481e-06 -1.8318857e-06 -0.0065341799 0 19009600 -0.0065341823 -0.0065341823 3.5749655e-07 1.7977832e-06 1.0850696e-06 -1.8103632e-06 -0.0065341823 0 19009700 -0.0065341847 -0.0065341847 3.5095368e-07 1.7725284e-06 1.0697056e-06 -1.789373e-06 -0.0065341847 0 19009800 -0.0065341871 -0.0065341871 3.4459261e-07 1.7479322e-06 1.0547426e-06 -1.768897e-06 -0.0065341871 0 19009900 -0.0065341894 -0.0065341894 3.3840772e-07 1.723973e-06 1.0401677e-06 -1.7489175e-06 -0.0065341894 0 19010000 -0.0065341917 -0.0065341917 3.3239354e-07 1.7006303e-06 1.0259683e-06 -1.7294179e-06 -0.0065341917 0 19010100 -0.0065341941 -0.0065341941 3.2654482e-07 1.6778842e-06 1.0121323e-06 -1.710382e-06 -0.0065341941 0 19010200 -0.0065341964 -0.0065341964 3.2085641e-07 1.6557155e-06 9.9864811e-07 -1.6917944e-06 -0.0065341964 0 19010300 -0.0065341986 -0.0065341986 3.1532338e-07 1.6341057e-06 9.8550452e-07 -1.6736401e-06 -0.0065341986 0 19010400 -0.0065342009 -0.0065342009 3.0994093e-07 1.6130371e-06 9.7269068e-07 -1.655905e-06 -0.0065342009 0 19010500 -0.0065342032 -0.0065342032 3.0470438e-07 1.5924923e-06 9.6019611e-07 -1.6385753e-06 -0.0065342032 0 19010600 -0.0065342054 -0.0065342054 2.9960925e-07 1.5724548e-06 9.4801074e-07 -1.6216378e-06 -0.0065342054 0 19010700 -0.0065342076 -0.0065342076 2.9465117e-07 1.5529087e-06 9.3612483e-07 -1.60508e-06 -0.0065342076 0 19010800 -0.0065342099 -0.0065342099 2.8982591e-07 1.5338383e-06 9.2452897e-07 -1.5888895e-06 -0.0065342099 0 19010900 -0.0065342121 -0.0065342121 2.8512939e-07 1.5152288e-06 9.1321411e-07 -1.5730548e-06 -0.0065342121 0 19011000 -0.0065342142 -0.0065342142 2.8055764e-07 1.4970659e-06 9.0217148e-07 -1.5575645e-06 -0.0065342142 0 19011100 -0.0065342164 -0.0065342164 2.7610683e-07 1.4793356e-06 8.9139264e-07 -1.5424077e-06 -0.0065342164 0 19011200 -0.0065342186 -0.0065342186 2.7177325e-07 1.4620246e-06 8.8086942e-07 -1.5275742e-06 -0.0065342186 0 19011300 -0.0065342207 -0.0065342207 2.675533e-07 1.4451198e-06 8.7059397e-07 -1.5130539e-06 -0.0065342207 0 19011400 -0.0065342229 -0.0065342229 2.634435e-07 1.4286089e-06 8.6055865e-07 -1.498837e-06 -0.0065342229 0 19011500 -0.006534225 -0.006534225 2.5944048e-07 1.4124797e-06 8.5075614e-07 -1.4849144e-06 -0.006534225 0 19011600 -0.0065342271 -0.0065342271 2.55541e-07 1.3967206e-06 8.4117934e-07 -1.4712769e-06 -0.0065342271 0 19011700 -0.0065342292 -0.0065342292 2.5174188e-07 1.3813203e-06 8.3182141e-07 -1.4579161e-06 -0.0065342292 0 19011800 -0.0065342313 -0.0065342313 2.4804008e-07 1.3662681e-06 8.2267573e-07 -1.4448236e-06 -0.0065342313 0 19011900 -0.0065342334 -0.0065342334 2.4443264e-07 1.3515534e-06 8.1373591e-07 -1.4319914e-06 -0.0065342334 0 19012000 -0.0065342354 -0.0065342354 2.4091672e-07 1.3371661e-06 8.0499579e-07 -1.4194118e-06 -0.0065342354 0 19012100 -0.0065342375 -0.0065342375 2.374895e-07 1.3230964e-06 7.9644937e-07 -1.4070773e-06 -0.0065342375 0 19012200 -0.0065342395 -0.0065342395 2.3414836e-07 1.3093349e-06 7.8809094e-07 -1.3949807e-06 -0.0065342395 0 19012300 -0.0065342416 -0.0065342416 2.3089067e-07 1.2958724e-06 7.799149e-07 -1.3831153e-06 -0.0065342416 0 19012400 -0.0065342436 -0.0065342436 2.2771394e-07 1.2827e-06 7.7191589e-07 -1.3714741e-06 -0.0065342436 0 19012500 -0.0065342456 -0.0065342456 2.2461571e-07 1.2698094e-06 7.6408868e-07 -1.3600509e-06 -0.0065342456 0 19012600 -0.0065342476 -0.0065342476 2.2159366e-07 1.2571922e-06 7.5642828e-07 -1.3488395e-06 -0.0065342476 0 19012700 -0.0065342496 -0.0065342496 2.1864551e-07 1.2448404e-06 7.4892982e-07 -1.3378337e-06 -0.0065342496 0 19012800 -0.0065342515 -0.0065342515 2.1576905e-07 1.2327465e-06 7.415886e-07 -1.3270279e-06 -0.0065342515 0 19012900 -0.0065342535 -0.0065342535 2.1296216e-07 1.2209029e-06 7.3440011e-07 -1.3164165e-06 -0.0065342535 0 19013000 -0.0065342555 -0.0065342555 2.1022276e-07 1.2093024e-06 7.2735992e-07 -1.305994e-06 -0.0065342555 0 19013100 -0.0065342574 -0.0065342574 2.0754886e-07 1.1979381e-06 7.204638e-07 -1.2957553e-06 -0.0065342574 0 19013200 -0.0065342593 -0.0065342593 2.0493854e-07 1.1868033e-06 7.1370767e-07 -1.2856953e-06 -0.0065342593 0 19013300 -0.0065342612 -0.0065342612 2.0238991e-07 1.1758914e-06 7.0708753e-07 -1.2758092e-06 -0.0065342612 0 19013400 -0.0065342632 -0.0065342632 1.9990117e-07 1.1651962e-06 7.0059957e-07 -1.2660923e-06 -0.0065342632 0 19013500 -0.0065342651 -0.0065342651 1.9747057e-07 1.1547116e-06 6.9424006e-07 -1.25654e-06 -0.0065342651 0 19013600 -0.006534267 -0.006534267 1.9509641e-07 1.1444317e-06 6.8800541e-07 -1.2471479e-06 -0.006534267 0 19013700 -0.0065342688 -0.0065342688 1.9277705e-07 1.1343508e-06 6.8189217e-07 -1.2379118e-06 -0.0065342688 0 19013800 -0.0065342707 -0.0065342707 1.905109e-07 1.1244634e-06 6.7589694e-07 -1.2288277e-06 -0.0065342707 0 19013900 -0.0065342726 -0.0065342726 1.8829642e-07 1.1147642e-06 6.700165e-07 -1.2198915e-06 -0.0065342726 0 19014000 -0.0065342744 -0.0065342744 1.8613211e-07 1.105248e-06 6.6424766e-07 -1.2110994e-06 -0.0065342744 0 19014100 -0.0065342763 -0.0065342763 1.8401655e-07 1.0959099e-06 6.5858743e-07 -1.2024477e-06 -0.0065342763 0 19014200 -0.0065342781 -0.0065342781 1.8194832e-07 1.0867449e-06 6.5303283e-07 -1.1939328e-06 -0.0065342781 0 19014300 -0.0065342799 -0.0065342799 1.7992609e-07 1.0777485e-06 6.4758101e-07 -1.1855513e-06 -0.0065342799 0 19014400 -0.0065342818 -0.0065342818 1.7794853e-07 1.0689161e-06 6.422292e-07 -1.1772997e-06 -0.0065342818 0 19014500 -0.0065342836 -0.0065342836 1.7601438e-07 1.0602433e-06 6.3697473e-07 -1.1691749e-06 -0.0065342836 0 19014600 -0.0065342854 -0.0065342854 1.7412242e-07 1.0517259e-06 6.3181502e-07 -1.1611736e-06 -0.0065342854 0 19014700 -0.0065342871 -0.0065342871 1.7227144e-07 1.0433597e-06 6.2674754e-07 -1.1532929e-06 -0.0065342871 0 19014800 -0.0065342889 -0.0065342889 1.7046032e-07 1.0351409e-06 6.2176987e-07 -1.1455298e-06 -0.0065342889 0 19014900 -0.0065342907 -0.0065342907 1.6868792e-07 1.0270654e-06 6.1687968e-07 -1.1378814e-06 -0.0065342907 0 19015000 -0.0065342925 -0.0065342925 1.6695315e-07 1.0191297e-06 6.1207464e-07 -1.1303449e-06 -0.0065342925 0 19015100 -0.0065342942 -0.0065342942 1.65255e-07 1.0113301e-06 6.0735259e-07 -1.1229177e-06 -0.0065342942 0 19015200 -0.006534296 -0.006534296 1.6359243e-07 1.0036631e-06 6.0271138e-07 -1.1155972e-06 -0.006534296 0 19015300 -0.0065342977 -0.0065342977 1.6196445e-07 9.9612519e-07 5.9814891e-07 -1.1083808e-06 -0.0065342977 0 19015400 -0.0065342994 -0.0065342994 1.6037013e-07 9.8871325e-07 5.936632e-07 -1.1012661e-06 -0.0065342994 0 19015500 -0.0065343012 -0.0065343012 1.5880854e-07 9.8142402e-07 5.8925229e-07 -1.0942507e-06 -0.0065343012 0 19015600 -0.0065343029 -0.0065343029 1.5727879e-07 9.7425441e-07 5.8491429e-07 -1.0873323e-06 -0.0065343029 0 19015700 -0.0065343046 -0.0065343046 1.5578001e-07 9.6720145e-07 5.8064738e-07 -1.0805088e-06 -0.0065343046 0 19015800 -0.0065343063 -0.0065343063 1.5431136e-07 9.602622e-07 5.7644978e-07 -1.0737779e-06 -0.0065343063 0 19015900 -0.006534308 -0.006534308 1.5287203e-07 9.5343387e-07 5.7231977e-07 -1.0671376e-06 -0.006534308 0 19016000 -0.0065343096 -0.0065343096 1.5146123e-07 9.4671373e-07 5.6825569e-07 -1.0605857e-06 -0.0065343096 0 19016100 -0.0065343113 -0.0065343113 1.500782e-07 9.4009911e-07 5.6425592e-07 -1.0541204e-06 -0.0065343113 0 19016200 -0.006534313 -0.006534313 1.4872219e-07 9.3358746e-07 5.6031889e-07 -1.0477398e-06 -0.006534313 0 19016300 -0.0065343146 -0.0065343146 1.4739249e-07 9.271763e-07 5.5644306e-07 -1.0414419e-06 -0.0065343146 0 19016400 -0.0065343163 -0.0065343163 1.4608841e-07 9.2086319e-07 5.52627e-07 -1.035225e-06 -0.0065343163 0 19016500 -0.0065343179 -0.0065343179 1.4480927e-07 9.1464582e-07 5.4886924e-07 -1.0290873e-06 -0.0065343179 0 19016600 -0.0065343196 -0.0065343196 1.4355441e-07 9.0852187e-07 5.451684e-07 -1.0230271e-06 -0.0065343196 0 19016700 -0.0065343212 -0.0065343212 1.423232e-07 9.0248917e-07 5.4152313e-07 -1.0170427e-06 -0.0065343212 0 19016800 -0.0065343228 -0.0065343228 1.4111502e-07 8.9654556e-07 5.3793213e-07 -1.0111326e-06 -0.0065343228 0 19016900 -0.0065343244 -0.0065343244 1.3992929e-07 8.9068897e-07 5.3439413e-07 -1.0052952e-06 -0.0065343244 0 19017000 -0.006534326 -0.006534326 1.3876542e-07 8.8491738e-07 5.3090788e-07 -9.99529e-07 -0.006534326 0 19017100 -0.0065343276 -0.0065343276 1.3762285e-07 8.7922883e-07 5.274722e-07 -9.9383248e-07 -0.0065343276 0 19017200 -0.0065343292 -0.0065343292 1.3650103e-07 8.7362141e-07 5.2408592e-07 -9.8820424e-07 -0.0065343292 0 19017300 -0.0065343308 -0.0065343308 1.3539945e-07 8.6809329e-07 5.2074793e-07 -9.8264287e-07 -0.0065343308 0 19017400 -0.0065343324 -0.0065343324 1.3431757e-07 8.6264266e-07 5.174571e-07 -9.7714704e-07 -0.0065343324 0 19017464 -0.0065343334 -0.0065343334 1.336353e-07 8.5919414e-07 5.1537525e-07 -9.736635e-07 -0.0065343334 0 Loop time of 44.0293 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006534126956 -0.00653433335146 -0.00653433336713 Force two-norm initial, final = 7.40234e-06 3.95914e-06 Force max component initial, final = 5.06103e-06 7.97006e-07 Final line search alpha, max atom move = 1 7.97006e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.75 | 39.75 | 39.75 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0371 | 1.0371 | 1.0371 | 0.0 | 2.36 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.067984 | 0.067984 | 0.067984 | 0.0 | 0.15 Other | | 3.151 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19017464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19017464 -0.0065343389 -0.0065343389 -6.2924651e-06 0.00025924753 0.00024800524 -0.00052613016 -0.0065343389 0 19017500 -0.0065343395 -0.0065343395 -1.799317e-07 1.6187733e-05 1.5224809e-05 -3.1952337e-05 -0.0065343395 0 19017600 -0.006534341 -0.006534341 -4.6610657e-08 3.2080171e-07 1.8489544e-07 -6.4552912e-07 -0.006534341 0 19017700 -0.0065343425 -0.0065343425 -4.2079705e-08 3.2482288e-07 1.8598493e-07 -6.3704693e-07 -0.0065343425 0 19017800 -0.0065343441 -0.0065343441 -3.7759767e-08 3.3521003e-07 1.9250064e-07 -6.4098997e-07 -0.0065343441 0 19017900 -0.0065343456 -0.0065343456 -3.3603284e-08 3.4515758e-07 1.9874149e-07 -6.4470892e-07 -0.0065343456 0 19018000 -0.0065343471 -0.0065343471 -2.9604061e-08 3.5467796e-07 2.0471641e-07 -6.4820655e-07 -0.0065343471 0 19018100 -0.0065343486 -0.0065343486 -2.5756158e-08 3.6378687e-07 2.1043521e-07 -6.5149056e-07 -0.0065343486 0 19018200 -0.0065343501 -0.0065343501 -2.2053881e-08 3.7249941e-07 2.159073e-07 -6.5456836e-07 -0.0065343501 0 19018300 -0.0065343515 -0.0065343515 -1.8491771e-08 3.8083013e-07 2.2114176e-07 -6.574472e-07 -0.0065343515 0 19018400 -0.006534353 -0.006534353 -1.5064564e-08 3.8879308e-07 2.2614734e-07 -6.6013411e-07 -0.006534353 0 19018500 -0.0065343545 -0.0065343545 -1.1767218e-08 3.9640176e-07 2.3093248e-07 -6.6263589e-07 -0.0065343545 0 19018600 -0.0065343559 -0.0065343559 -8.5948911e-09 4.0366919e-07 2.355053e-07 -6.6495916e-07 -0.0065343559 0 19018700 -0.0065343574 -0.0065343574 -5.5429353e-09 4.1060791e-07 2.3987358e-07 -6.671103e-07 -0.0065343574 0 19018800 -0.0065343588 -0.0065343588 -2.60687e-09 4.1723003e-07 2.440449e-07 -6.6909554e-07 -0.0065343588 0 19018900 -0.0065343603 -0.0065343603 2.1759335e-10 4.235472e-07 2.4802649e-07 -6.7092091e-07 -0.0065343603 0 19019000 -0.0065343617 -0.0065343617 2.9346042e-09 4.2957066e-07 2.5182536e-07 -6.725922e-07 -0.0065343617 0 19019100 -0.0065343631 -0.0065343631 5.5481059e-09 4.3531118e-07 2.5544822e-07 -6.7411508e-07 -0.0065343631 0 19019200 -0.0065343646 -0.0065343646 8.0619314e-09 4.4077922e-07 2.5890158e-07 -6.7549501e-07 -0.0065343646 0 19019300 -0.006534366 -0.006534366 1.0479738e-08 4.4598482e-07 2.6219168e-07 -6.7673729e-07 -0.006534366 0 19019400 -0.0065343674 -0.0065343674 1.2805074e-08 4.5093767e-07 2.6532457e-07 -6.7784702e-07 -0.0065343674 0 19019500 -0.0065343688 -0.0065343688 1.5041307e-08 4.5564709e-07 2.6830602e-07 -6.7882918e-07 -0.0065343688 0 19019600 -0.0065343702 -0.0065343702 1.7191724e-08 4.6012208e-07 2.7114164e-07 -6.7968855e-07 -0.0065343702 0 19019700 -0.0065343716 -0.0065343716 1.9259435e-08 4.6437127e-07 2.7383681e-07 -6.8042978e-07 -0.0065343716 0 19019800 -0.006534373 -0.006534373 2.1247494e-08 4.6840306e-07 2.7639675e-07 -6.8105733e-07 -0.006534373 0 19019900 -0.0065343743 -0.0065343743 2.3158774e-08 4.7222546e-07 2.7882642e-07 -6.8157556e-07 -0.0065343743 0 19020000 -0.0065343757 -0.0065343757 2.4996089e-08 4.7584625e-07 2.8113068e-07 -6.8198866e-07 -0.0065343757 0 19020100 -0.0065343771 -0.0065343771 2.6762135e-08 4.7927291e-07 2.8331416e-07 -6.8230067e-07 -0.0065343771 0 19020200 -0.0065343784 -0.0065343784 2.8459476e-08 4.8251261e-07 2.8538134e-07 -6.8251553e-07 -0.0065343784 0 19020300 -0.0065343798 -0.0065343798 3.0090622e-08 4.8557232e-07 2.8733654e-07 -6.82637e-07 -0.0065343798 0 19020400 -0.0065343811 -0.0065343811 3.1657963e-08 4.8845872e-07 2.891839e-07 -6.8266874e-07 -0.0065343811 0 19020500 -0.0065343825 -0.0065343825 3.3163808e-08 4.9117827e-07 2.9092744e-07 -6.8261429e-07 -0.0065343825 0 19020600 -0.0065343838 -0.0065343838 3.4610382e-08 4.9373718e-07 2.9257103e-07 -6.8247706e-07 -0.0065343838 0 19020700 -0.0065343852 -0.0065343852 3.5999825e-08 4.9614144e-07 2.9411839e-07 -6.8226035e-07 -0.0065343852 0 19020800 -0.0065343865 -0.0065343865 3.7334197e-08 4.9839682e-07 2.9557309e-07 -6.8196732e-07 -0.0065343865 0 19020900 -0.0065343878 -0.0065343878 3.8615469e-08 5.005089e-07 2.969386e-07 -6.8160109e-07 -0.0065343878 0 19021000 -0.0065343891 -0.0065343891 3.9845579e-08 5.0248304e-07 2.9821826e-07 -6.8116457e-07 -0.0065343891 0 19021100 -0.0065343904 -0.0065343904 4.1026344e-08 5.0432441e-07 2.9941527e-07 -6.8066065e-07 -0.0065343904 0 19021200 -0.0065343918 -0.0065343918 4.2159542e-08 5.06038e-07 3.0053273e-07 -6.800921e-07 -0.0065343918 0 19021300 -0.0065343931 -0.0065343931 4.3246875e-08 5.0762859e-07 3.0157361e-07 -6.7946158e-07 -0.0065343931 0 19021400 -0.0065343944 -0.0065343944 4.4290003e-08 5.0910085e-07 3.0254081e-07 -6.7877165e-07 -0.0065343944 0 19021500 -0.0065343956 -0.0065343956 4.52905e-08 5.1045924e-07 3.0343709e-07 -6.7802482e-07 -0.0065343956 0 19021600 -0.0065343969 -0.0065343969 4.6249888e-08 5.1170802e-07 3.0426511e-07 -6.7722347e-07 -0.0065343969 0 19021700 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-0.0065344608 0 19027200 -0.0065344618 -0.0065344618 6.3857644e-08 4.898961e-07 2.9332203e-07 -5.916452e-07 -0.0065344618 0 19027300 -0.0065344629 -0.0065344629 6.3846495e-08 4.8876351e-07 2.9265902e-07 -5.8988304e-07 -0.0065344629 0 19027400 -0.0065344639 -0.0065344639 6.3830433e-08 4.876228e-07 2.9199076e-07 -5.8812227e-07 -0.0065344639 0 19027464 -0.0065344646 -0.0065344646 6.3817659e-08 4.8688873e-07 2.9156046e-07 -5.8699621e-07 -0.0065344646 0 Loop time of 43.8172 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653433890234 -0.00653446456328 -0.00653446457365 Force two-norm initial, final = 4.27122e-06 3.22078e-06 Force max component initial, final = 1.39362e-06 6.13379e-07 Final line search alpha, max atom move = 1 6.13379e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.399 | 39.399 | 39.399 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1104 | 1.1104 | 1.1104 | 0.0 | 2.53 Output | 0.0034606 | 0.0034606 | 0.0034606 | 0.0 | 0.01 Modify | 0.072113 | 0.072113 | 0.072113 | 0.0 | 0.16 Other | | 3.232 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19027464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19027464 -0.0065352724 -0.0065352724 -0.0011991248 0.00067000903 -0.000216311 -0.0040510724 -0.0065352724 0 19027500 -0.0065352736 -0.0065352736 -8.011841e-06 0.00012930646 2.5812096e-05 -0.00017915408 -0.0065352736 0 19027600 -0.0065352749 -0.0065352749 -7.0781161e-07 -1.4322974e-06 -1.1585113e-06 4.6737384e-07 -0.0065352749 0 19027700 -0.0065352761 -0.0065352761 -6.8487885e-07 -1.552764e-06 -1.0159949e-06 5.1412236e-07 -0.0065352761 0 19027800 -0.0065352773 -0.0065352773 -6.6290622e-07 -1.4995337e-06 -9.8074468e-07 4.9155968e-07 -0.0065352773 0 19027900 -0.0065352785 -0.0065352785 -6.4169433e-07 -1.4475753e-06 -9.4696664e-07 4.6945898e-07 -0.0065352785 0 19028000 -0.0065352797 -0.0065352797 -6.2121335e-07 -1.397236e-06 -9.1424965e-07 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initial, final = 1.07306e-05 4.84e-07 Final line search alpha, max atom move = 1 4.84e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.638 | 41.638 | 41.638 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94664 | 0.94664 | 0.94664 | 0.0 | 2.03 Output | 0.0034099 | 0.0034099 | 0.0034099 | 0.0 | 0.01 Modify | 0.053258 | 0.053258 | 0.053258 | 0.0 | 0.11 Other | | 3.95 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19037464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19037464 -0.0065368282 -0.0065368282 -0.0021866809 0.0011935393 -0.00043243635 -0.0073211458 -0.0065368282 0 19037500 -0.0065368312 -0.0065368312 -1.4645792e-05 0.0002357567 4.4531884e-05 -0.00032422596 -0.0065368312 0 19037600 -0.006536833 -0.006536833 -1.3824651e-06 -2.8020344e-06 -2.3867947e-06 1.0414336e-06 -0.006536833 0 19037700 -0.0065368348 -0.0065368348 -1.3411274e-06 -3.0419701e-06 -2.1280047e-06 1.1465928e-06 -0.0065368348 0 19037800 -0.0065368365 -0.0065368365 -1.3015056e-06 -2.9589585e-06 -2.0685793e-06 1.1230209e-06 -0.0065368365 0 19037900 -0.0065368381 -0.0065368381 -1.2632617e-06 -2.8776134e-06 -2.0115665e-06 1.0993948e-06 -0.0065368381 0 19038000 -0.0065368396 -0.0065368396 -1.2263395e-06 -2.798609e-06 -1.9562164e-06 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19047000 -0.0065368994 -0.0065368994 -1.3410805e-07 -2.4337479e-07 -1.7350787e-07 1.4558498e-08 -0.0065368994 0 19047100 -0.0065368998 -0.0065368998 -1.3130671e-07 -2.3640217e-07 -1.6864614e-07 1.1128173e-08 -0.0065368998 0 19047200 -0.0065369002 -0.0065369002 -1.2856967e-07 -2.295917e-07 -1.6389717e-07 7.7798577e-09 -0.0065369002 0 19047300 -0.0065369006 -0.0065369006 -1.2589517e-07 -2.2293907e-07 -1.5925795e-07 4.5115122e-09 -0.0065369006 0 19047400 -0.006536901 -0.006536901 -1.2328156e-07 -2.1644018e-07 -1.5472564e-07 1.3211267e-09 -0.006536901 0 19047464 -0.0065369012 -0.0065369012 -1.2164005e-07 -2.1235969e-07 -1.5187975e-07 -6.8069895e-10 -0.0065369012 0 Loop time of 46.6264 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653682822892 -0.00653690120443 -0.00653690120837 Force two-norm initial, final = 2.01569e-05 1.98504e-06 Force max component initial, final = 1.93907e-05 3.70451e-07 Final line search alpha, max atom move = 1 3.70451e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.006 | 42.006 | 42.006 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1254 | 1.1254 | 1.1254 | 0.0 | 2.41 Output | 0.020257 | 0.020257 | 0.020257 | 0.0 | 0.04 Modify | 0.053441 | 0.053441 | 0.053441 | 0.0 | 0.11 Other | | 3.422 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19047464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19047464 -0.0065387798 -0.0065387798 -0.0027799935 0.0014369124 -0.00050133697 -0.009275556 -0.0065387798 0 19047500 -0.0065387846 -0.0065387846 -1.8817261e-05 0.00029308833 6.321955e-05 -0.00041275967 -0.0065387846 0 19047600 -0.0065387876 -0.0065387876 -2.0168137e-06 -3.7626146e-06 -3.4632765e-06 1.17545e-06 -0.0065387876 0 19047700 -0.0065387905 -0.0065387905 -1.9578776e-06 -4.0578343e-06 -3.1476885e-06 1.3318898e-06 -0.0065387905 0 19047800 -0.0065387932 -0.0065387932 -1.9013819e-06 -3.9567236e-06 -3.0673543e-06 1.3199321e-06 -0.0065387932 0 19047900 -0.0065387958 -0.0065387958 -1.8468845e-06 -3.857506e-06 -2.9900741e-06 1.3069266e-06 -0.0065387958 0 19048000 -0.0065387983 -0.0065387983 -1.7943012e-06 -3.7610083e-06 -2.9149437e-06 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-0.0065388702 -2.3776089e-07 -5.1455241e-07 -3.9959536e-07 2.008651e-07 -0.0065388702 0 19057100 -0.0065388705 -0.0065388705 -2.336204e-07 -5.0490599e-07 -3.9213778e-07 1.9618256e-07 -0.0065388705 0 19057200 -0.0065388708 -0.0065388708 -2.2957106e-07 -4.954693e-07 -3.8484214e-07 1.9159826e-07 -0.0065388708 0 19057300 -0.0065388711 -0.0065388711 -2.2561045e-07 -4.86237e-07 -3.7770432e-07 1.8710999e-07 -0.0065388711 0 19057400 -0.0065388714 -0.0065388714 -2.2173625e-07 -4.7720391e-07 -3.7072035e-07 1.8271552e-07 -0.0065388714 0 19057464 -0.0065388716 -0.0065388716 -2.1930106e-07 -4.7152495e-07 -3.6632953e-07 1.7995131e-07 -0.0065388716 0 Loop time of 46.3871 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653877977669 -0.00653887156448 -0.00653887156741 Force two-norm initial, final = 2.55155e-05 1.71114e-06 Force max component initial, final = 2.45629e-05 3.03853e-07 Final line search alpha, max atom move = 1 3.03853e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.967 | 41.967 | 41.967 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9582 | 0.9582 | 0.9582 | 0.0 | 2.07 Output | 0.0039036 | 0.0039036 | 0.0039036 | 0.0 | 0.01 Modify | 0.069286 | 0.069286 | 0.069286 | 0.0 | 0.15 Other | | 3.389 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19057464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19057464 -0.0065412228 -0.0065412228 -0.0034608073 0.0015821884 -0.00047457749 -0.011490033 -0.0065412228 0 19057500 -0.0065412302 -0.0065412302 -2.3416719e-05 0.00034532536 9.8399705e-05 -0.00051397523 -0.0065412302 0 19057600 -0.0065412349 -0.0065412349 -2.6082343e-06 -4.2844797e-06 -4.4693279e-06 9.291047e-07 -0.0065412349 0 19057700 -0.0065412394 -0.0065412394 -2.5334e-06 -4.6213913e-06 -4.1322521e-06 1.1534433e-06 -0.0065412394 0 19057800 -0.0065412437 -0.0065412437 -2.461679e-06 -4.5136718e-06 -4.0338634e-06 1.1624983e-06 -0.0065412437 0 19057900 -0.0065412478 -0.0065412478 -2.3925176e-06 -4.4078186e-06 -3.9389613e-06 1.169227e-06 -0.0065412478 0 19058000 -0.0065412517 -0.0065412517 -2.3258062e-06 -4.3047433e-06 -3.846574e-06 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19067000 -0.0065413582 -0.0065413582 -3.4601986e-07 -7.1701221e-07 -6.4034402e-07 3.1929663e-07 -0.0065413582 0 19067100 -0.0065413586 -0.0065413586 -3.4059017e-07 -7.0564675e-07 -6.30203e-07 3.1407924e-07 -0.0065413586 0 19067200 -0.0065413589 -0.0065413589 -3.3527608e-07 -6.9451759e-07 -6.2027274e-07 3.0896209e-07 -0.0065413589 0 19067300 -0.0065413593 -0.0065413593 -3.3007458e-07 -6.8361887e-07 -6.1054801e-07 3.0394313e-07 -0.0065413593 0 19067400 -0.0065413596 -0.0065413596 -3.2498279e-07 -6.7294497e-07 -6.0102377e-07 2.9902038e-07 -0.0065413596 0 19067464 -0.0065413598 -0.0065413598 -3.2178028e-07 -6.6622907e-07 -5.950312e-07 2.9591941e-07 -0.0065413598 0 Loop time of 44.3904 on 1 procs for 10000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654122280051 -0.00654135982226 -0.00654135982558 Force two-norm initial, final = 3.15226e-05 1.82215e-06 Force max component initial, final = 3.04203e-05 3.4013e-07 Final line search alpha, max atom move = 1 3.4013e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.021 | 40.021 | 40.021 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0135 | 1.0135 | 1.0135 | 0.0 | 2.28 Output | 0.0646 | 0.0646 | 0.0646 | 0.0 | 0.15 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 0.33 Other | | 3.146 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19067464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19067464 -0.0065441323 -0.0065441323 -0.0040482294 0.0019683338 -0.00073826242 -0.01337476 -0.0065441323 0 19067500 -0.0065441425 -0.0065441425 -2.7301355e-05 0.00042480076 9.5011745e-05 -0.00060171657 -0.0065441425 0 19067600 -0.0065441493 -0.0065441493 -3.1120121e-06 -4.1775902e-06 -5.5384283e-06 3.7998221e-07 -0.0065441493 0 19067700 -0.0065441557 -0.0065441557 -3.0240804e-06 -4.6581269e-06 -5.0887279e-06 6.7461358e-07 -0.0065441557 0 19067800 -0.0065441619 -0.0065441619 -2.9397994e-06 -4.5553775e-06 -4.9742013e-06 7.1018057e-07 -0.0065441619 0 19067900 -0.0065441679 -0.0065441679 -2.8585457e-06 -4.4539487e-06 -4.8637541e-06 7.4206554e-07 -0.0065441679 0 19068000 -0.0065441736 -0.0065441736 -2.7801883e-06 -4.3550965e-06 -4.7560986e-06 7.7063025e-07 -0.0065441736 0 19068100 -0.006544179 -0.006544179 -2.7046026e-06 -4.2587543e-06 -4.6511569e-06 7.9610334e-07 -0.006544179 0 19068200 -0.0065441843 -0.0065441843 -2.6316706e-06 -4.1648542e-06 -4.5488567e-06 8.1869915e-07 -0.0065441843 0 19068300 -0.0065441893 -0.0065441893 -2.5612798e-06 -4.0733302e-06 -4.4491278e-06 8.3861848e-07 -0.0065441893 0 19068400 -0.0065441941 -0.0065441941 -2.4933235e-06 -3.9841181e-06 -4.3519019e-06 8.5604959e-07 -0.0065441941 0 19068500 -0.0065441988 -0.0065441988 -2.4276999e-06 -3.8971559e-06 -4.2571125e-06 8.7116882e-07 -0.0065441988 0 19068600 -0.0065442032 -0.0065442032 -2.3643123e-06 -3.8123831e-06 -4.1646953e-06 8.8414143e-07 -0.0065442032 0 19068700 -0.0065442075 -0.0065442075 -2.3030688e-06 -3.729741e-06 -4.0745876e-06 8.9512217e-07 -0.0065442075 0 19068800 -0.0065442116 -0.0065442116 -2.2438816e-06 -3.6491726e-06 -3.9867283e-06 9.0425606e-07 -0.0065442116 0 19068900 -0.0065442156 -0.0065442156 -2.1866674e-06 -3.5706226e-06 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-8.1729965e-07 -1.464441e-06 -1.6003675e-06 6.1290958e-07 -0.0065443072 0 19073500 -0.0065443082 -0.0065443082 -8.0229821e-07 -1.4387076e-06 -1.5722266e-06 6.0403966e-07 -0.0065443082 0 19073600 -0.0065443092 -0.0065443092 -7.8767024e-07 -1.4135581e-06 -1.5447239e-06 5.9527135e-07 -0.0065443092 0 19073700 -0.0065443102 -0.0065443102 -7.734045e-07 -1.3889776e-06 -1.5178432e-06 5.866073e-07 -0.0065443102 0 19073800 -0.0065443112 -0.0065443112 -7.5949013e-07 -1.3649516e-06 -1.4915687e-06 5.7804982e-07 -0.0065443112 0 19073900 -0.0065443121 -0.0065443121 -7.4591668e-07 -1.341466e-06 -1.4658849e-06 5.696009e-07 -0.0065443121 0 19074000 -0.0065443131 -0.0065443131 -7.3267403e-07 -1.3185072e-06 -1.4407771e-06 5.6126219e-07 -0.0065443131 0 19074100 -0.006544314 -0.006544314 -7.1975241e-07 -1.2960618e-06 -1.4162305e-06 5.530351e-07 -0.006544314 0 19074200 -0.0065443149 -0.0065443149 -7.0714241e-07 -1.2741169e-06 -1.3922311e-06 5.4492076e-07 -0.0065443149 0 19074300 -0.0065443157 -0.0065443157 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-0.006544329 -0.006544329 -5.1627877e-07 -9.3727583e-07 -1.0238551e-06 4.1229462e-07 -0.006544329 0 19076200 -0.0065443296 -0.0065443296 -5.0833717e-07 -9.2308286e-07 -1.0083341e-06 4.0640546e-07 -0.0065443296 0 19076300 -0.0065443303 -0.0065443303 -5.0056754e-07 -9.0918478e-07 -9.9313575e-07 4.006179e-07 -0.0065443303 0 19076400 -0.0065443309 -0.0065443309 -4.9296531e-07 -8.9557439e-07 -9.7825212e-07 3.9493058e-07 -0.0065443309 0 19076500 -0.0065443315 -0.0065443315 -4.8552602e-07 -8.8224468e-07 -9.6367555e-07 3.8934216e-07 -0.0065443315 0 19076600 -0.006544332 -0.006544332 -4.7824539e-07 -8.6918882e-07 -9.4939859e-07 3.8385122e-07 -0.006544332 0 19076700 -0.0065443326 -0.0065443326 -4.7111927e-07 -8.5640017e-07 -9.3541399e-07 3.7845636e-07 -0.0065443326 0 19076800 -0.0065443332 -0.0065443332 -4.6414359e-07 -8.4387228e-07 -9.2171465e-07 3.7315616e-07 -0.0065443332 0 19076900 -0.0065443338 -0.0065443338 -4.5731444e-07 -8.3159882e-07 -9.0829369e-07 3.6794919e-07 -0.0065443338 0 19077000 -0.0065443343 -0.0065443343 -4.5062803e-07 -8.1957366e-07 -8.951444e-07 3.6283398e-07 -0.0065443343 0 19077100 -0.0065443348 -0.0065443348 -4.4408066e-07 -8.0779084e-07 -8.8226025e-07 3.5780911e-07 -0.0065443348 0 19077200 -0.0065443354 -0.0065443354 -4.3766878e-07 -7.9624454e-07 -8.6963489e-07 3.5287309e-07 -0.0065443354 0 19077300 -0.0065443359 -0.0065443359 -4.3138888e-07 -7.8492909e-07 -8.5726208e-07 3.4802452e-07 -0.0065443359 0 19077400 -0.0065443364 -0.0065443364 -4.2523761e-07 -7.7383896e-07 -8.4513581e-07 3.4326192e-07 -0.0065443364 0 19077464 -0.0065443368 -0.0065443368 -4.213668e-07 -7.6685704e-07 -8.3750167e-07 3.4025831e-07 -0.0065443368 0 Loop time of 43.8422 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654413230945 -0.00654433675174 -0.00654433675685 Force two-norm initial, final = 3.68029e-05 2.26028e-06 Force max component initial, final = 3.54001e-05 5.24432e-07 Final line search alpha, max atom move = 1 5.24432e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.506 | 39.506 | 39.506 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1378 | 1.1378 | 1.1378 | 0.0 | 2.60 Output | 0.060579 | 0.060579 | 0.060579 | 0.0 | 0.14 Modify | 0.047495 | 0.047495 | 0.047495 | 0.0 | 0.11 Other | | 3.09 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19077464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19077464 -0.0065474487 -0.0065474487 -0.0044979291 0.0021114167 -0.00078158204 -0.014823622 -0.0065474487 0 19077500 -0.0065474613 -0.0065474613 -3.0156426e-05 0.00046992323 0.00011109335 -0.00067148586 -0.0065474613 0 19077600 -0.0065474703 -0.0065474703 -3.4734125e-06 -3.5810995e-06 -6.46386e-06 -3.7527808e-07 -0.0065474703 0 19077700 -0.0065474789 -0.0065474789 -3.3765429e-06 -4.1394127e-06 -5.975134e-06 -1.5082191e-08 -0.0065474789 0 19077800 -0.0065474871 -0.0065474871 -3.283706e-06 -4.0517209e-06 -5.8473512e-06 4.7954276e-08 -0.0065474871 0 19077900 -0.006547495 -0.006547495 -3.1942223e-06 -3.9648115e-06 -5.7239483e-06 1.0609301e-07 -0.006547495 0 19078000 -0.0065475026 -0.0065475026 -3.1079455e-06 -3.8800842e-06 -5.6035271e-06 1.5977484e-07 -0.0065475026 0 19078100 -0.0065475099 -0.0065475099 -3.024737e-06 -3.7974824e-06 -5.4860082e-06 2.0927943e-07 -0.0065475099 0 19078200 -0.0065475169 -0.0065475169 -2.9444652e-06 -3.7169472e-06 -5.371318e-06 2.5486975e-07 -0.0065475169 0 19078300 -0.0065475236 -0.0065475236 -2.8670046e-06 -3.6384217e-06 -5.2593851e-06 2.967931e-07 -0.0065475236 0 19078400 -0.0065475301 -0.0065475301 -2.7922362e-06 -3.561851e-06 -5.1501398e-06 3.3528204e-07 -0.0065475301 0 19078500 -0.0065475364 -0.0065475364 -2.7200469e-06 -3.4871816e-06 -5.0435143e-06 3.7055531e-07 -0.0065475364 0 19078600 -0.0065475424 -0.0065475424 -2.6503287e-06 -3.4143618e-06 -4.9394428e-06 4.0281859e-07 -0.0065475424 0 19078700 -0.0065475482 -0.0065475482 -2.5829791e-06 -3.3433416e-06 -4.837861e-06 4.3226528e-07 -0.0065475482 0 19078800 -0.0065475538 -0.0065475538 -2.5179006e-06 -3.2740724e-06 -4.7387065e-06 4.590772e-07 -0.0065475538 0 19078900 -0.0065475592 -0.0065475592 -2.455e-06 -3.2065071e-06 -4.6419183e-06 4.8342532e-07 -0.0065475592 0 19079000 -0.0065475644 -0.0065475644 -2.394189e-06 -3.1406e-06 -4.5474373e-06 5.0547037e-07 -0.0065475644 0 19079100 -0.0065475695 -0.0065475695 -2.335383e-06 -3.0763067e-06 -4.4552057e-06 5.2536338e-07 -0.0065475695 0 19079200 -0.0065475743 -0.0065475743 -2.2785018e-06 -3.0135844e-06 -4.3651673e-06 5.4324636e-07 -0.0065475743 0 19079300 -0.006547579 -0.006547579 -2.2234685e-06 -2.9523911e-06 -4.2772672e-06 5.5925276e-07 -0.006547579 0 19079400 -0.0065475836 -0.0065475836 -2.1702101e-06 -2.8926864e-06 -4.191452e-06 5.7350797e-07 -0.0065475836 0 19079500 -0.006547588 -0.006547588 -2.118657e-06 -2.834431e-06 -4.1076698e-06 5.8612981e-07 -0.006547588 0 19079600 -0.0065475922 -0.0065475922 -2.0687425e-06 -2.7775866e-06 -4.0258699e-06 5.9722899e-07 -0.0065475922 0 19079700 -0.0065475963 -0.0065475963 -2.0204031e-06 -2.722116e-06 -3.9460028e-06 6.069095e-07 -0.0065475963 0 19079800 -0.0065476003 -0.0065476003 -1.9735782e-06 -2.6679833e-06 -3.8680204e-06 6.1526897e-07 -0.0065476003 0 19079900 -0.0065476041 -0.0065476041 -1.9282099e-06 -2.6151533e-06 -3.7918757e-06 6.2239916e-07 -0.0065476041 0 19080000 -0.0065476079 -0.0065476079 -1.884243e-06 -2.563592e-06 -3.7175231e-06 6.2838617e-07 -0.0065476079 0 19080100 -0.0065476115 -0.0065476115 -1.8416245e-06 -2.5132663e-06 -3.6449179e-06 6.3331086e-07 -0.0065476115 0 19080200 -0.006547615 -0.006547615 -1.8003039e-06 -2.4641441e-06 -3.5740167e-06 6.3724909e-07 -0.006547615 0 19080300 -0.0065476184 -0.0065476184 -1.760233e-06 -2.416194e-06 -3.5047771e-06 6.4027211e-07 -0.0065476184 0 19080400 -0.0065476217 -0.0065476217 -1.7213656e-06 -2.3693856e-06 -3.4371578e-06 6.4244674e-07 -0.0065476217 0 19080500 -0.0065476249 -0.0065476249 -1.6836574e-06 -2.3236894e-06 -3.3711185e-06 6.4383568e-07 -0.0065476249 0 19080600 -0.006547628 -0.006547628 -1.6470663e-06 -2.2790766e-06 -3.30662e-06 6.444977e-07 -0.006547628 0 19080700 -0.0065476311 -0.0065476311 -1.6115518e-06 -2.2355192e-06 -3.243624e-06 6.4448797e-07 -0.0065476311 0 19080800 -0.006547634 -0.006547634 -1.577075e-06 -2.1929901e-06 -3.1820932e-06 6.4385816e-07 -0.006547634 0 19080900 -0.0065476369 -0.0065476369 -1.543599e-06 -2.1514627e-06 -3.1219912e-06 6.4265673e-07 -0.0065476369 0 19081000 -0.0065476396 -0.0065476396 -1.5110883e-06 -2.1109113e-06 -3.0632826e-06 6.4092907e-07 -0.0065476396 0 19081100 -0.0065476424 -0.0065476424 -1.4795086e-06 -2.0713108e-06 -3.0059328e-06 6.3871771e-07 -0.0065476424 0 19081200 -0.006547645 -0.006547645 -1.4488275e-06 -2.032637e-06 -2.949908e-06 6.3606246e-07 -0.006547645 0 19081300 -0.0065476476 -0.0065476476 -1.4190136e-06 -1.994866e-06 -2.8951756e-06 6.3300062e-07 -0.0065476476 0 19081400 -0.0065476501 -0.0065476501 -1.390037e-06 -1.9579748e-06 -2.8417033e-06 6.2956707e-07 -0.0065476501 0 19081500 -0.0065476525 -0.0065476525 -1.3618688e-06 -1.921941e-06 -2.7894599e-06 6.2579446e-07 -0.0065476525 0 19081600 -0.0065476549 -0.0065476549 -1.3344815e-06 -1.8867426e-06 -2.7384151e-06 6.2171334e-07 -0.0065476549 0 19081700 -0.0065476572 -0.0065476572 -1.3078485e-06 -1.8523585e-06 -2.6885391e-06 6.1735222e-07 -0.0065476572 0 19081800 -0.0065476594 -0.0065476594 -1.2819444e-06 -1.8187679e-06 -2.639803e-06 6.127378e-07 -0.0065476594 0 19081900 -0.0065476617 -0.0065476617 -1.2567447e-06 -1.7859507e-06 -2.5921786e-06 6.07895e-07 -0.0065476617 0 19082000 -0.0065476638 -0.0065476638 -1.2322261e-06 -1.7538872e-06 -2.5456383e-06 6.0284709e-07 -0.0065476638 0 19082100 -0.0065476659 -0.0065476659 -1.208366e-06 -1.7225584e-06 -2.5001554e-06 5.9761576e-07 -0.0065476659 0 19082200 -0.006547668 -0.006547668 -1.1851427e-06 -1.6919456e-06 -2.4557037e-06 5.9222128e-07 -0.006547668 0 19082300 -0.00654767 -0.00654767 -1.1625354e-06 -1.6620309e-06 -2.4122577e-06 5.8668254e-07 -0.00654767 0 19082400 -0.0065476719 -0.0065476719 -1.140524e-06 -1.6327965e-06 -2.3697927e-06 5.8101712e-07 -0.0065476719 0 19082500 -0.0065476738 -0.0065476738 -1.1190894e-06 -1.6042253e-06 -2.3282843e-06 5.7524143e-07 -0.0065476738 0 19082600 -0.0065476757 -0.0065476757 -1.098213e-06 -1.5763007e-06 -2.2877089e-06 5.6937069e-07 -0.0065476757 0 19082700 -0.0065476775 -0.0065476775 -1.0778769e-06 -1.5490063e-06 -2.2480436e-06 5.634191e-07 -0.0065476775 0 19082800 -0.0065476793 -0.0065476793 -1.0580642e-06 -1.5223264e-06 -2.209266e-06 5.5739984e-07 -0.0065476793 0 19082900 -0.0065476811 -0.0065476811 -1.0387581e-06 -1.4962455e-06 -2.171354e-06 5.5132513e-07 -0.0065476811 0 19083000 -0.0065476828 -0.0065476828 -1.0199429e-06 -1.4707486e-06 -2.1342865e-06 5.4520634e-07 -0.0065476828 0 19083100 -0.0065476845 -0.0065476845 -1.0016033e-06 -1.4458212e-06 -2.0980427e-06 5.3905399e-07 -0.0065476845 0 19083200 -0.0065476861 -0.0065476861 -9.8372444e-07 -1.4214489e-06 -2.0626023e-06 5.3287784e-07 -0.0065476861 0 19083300 -0.0065476878 -0.0065476878 -9.6629217e-07 -1.3976179e-06 -2.0279455e-06 5.2668689e-07 -0.0065476878 0 19083400 -0.0065476893 -0.0065476893 -9.4929282e-07 -1.3743148e-06 -1.9940532e-06 5.2048948e-07 -0.0065476893 0 19083500 -0.0065476909 -0.0065476909 -9.3271316e-07 -1.3515264e-06 -1.9609065e-06 5.1429332e-07 -0.0065476909 0 19083600 -0.0065476924 -0.0065476924 -9.1654049e-07 -1.3292398e-06 -1.9284871e-06 5.0810549e-07 -0.0065476924 0 19083700 -0.0065476939 -0.0065476939 -9.0076254e-07 -1.3074427e-06 -1.8967774e-06 5.0193251e-07 -0.0065476939 0 19083800 -0.0065476954 -0.0065476954 -8.8536746e-07 -1.286123e-06 -1.8657598e-06 4.9578041e-07 -0.0065476954 0 19083900 -0.0065476968 -0.0065476968 -8.7034383e-07 -1.2652687e-06 -1.8354175e-06 4.8965466e-07 -0.0065476968 0 19084000 -0.0065476982 -0.0065476982 -8.5568065e-07 -1.2448683e-06 -1.8057339e-06 4.8356032e-07 -0.0065476982 0 19084100 -0.0065476996 -0.0065476996 -8.4136727e-07 -1.2249108e-06 -1.7766931e-06 4.7750201e-07 -0.0065476996 0 19084200 -0.006547701 -0.006547701 -8.2739342e-07 -1.205385e-06 -1.7482792e-06 4.7148394e-07 -0.006547701 0 19084300 -0.0065477023 -0.0065477023 -8.1374921e-07 -1.1862805e-06 -1.720477e-06 4.6550991e-07 -0.0065477023 0 19084400 -0.0065477036 -0.0065477036 -8.0042504e-07 -1.1675868e-06 -1.6932717e-06 4.5958342e-07 -0.0065477036 0 19084500 -0.0065477049 -0.0065477049 -7.8741168e-07 -1.1492939e-06 -1.6666487e-06 4.5370759e-07 -0.0065477049 0 19084600 -0.0065477062 -0.0065477062 -7.7470017e-07 -1.1313919e-06 -1.6405939e-06 4.478853e-07 -0.0065477062 0 19084700 -0.0065477074 -0.0065477074 -7.6228191e-07 -1.1138713e-06 -1.6150934e-06 4.4211903e-07 -0.0065477074 0 19084800 -0.0065477086 -0.0065477086 -7.5014853e-07 -1.0967228e-06 -1.5901339e-06 4.364111e-07 -0.0065477086 0 19084900 -0.0065477098 -0.0065477098 -7.3829198e-07 -1.0799371e-06 -1.5657023e-06 4.3076351e-07 -0.0065477098 0 19085000 -0.006547711 -0.006547711 -7.2670444e-07 -1.0635056e-06 -1.5417858e-06 4.2517808e-07 -0.006547711 0 19085100 -0.0065477122 -0.0065477122 -7.1537839e-07 -1.0474196e-06 -1.5183719e-06 4.1965634e-07 -0.0065477122 0 19085200 -0.0065477133 -0.0065477133 -7.0430651e-07 -1.0316707e-06 -1.4954485e-06 4.1419969e-07 -0.0065477133 0 19085300 -0.0065477144 -0.0065477144 -6.9348177e-07 -1.0162507e-06 -1.4730039e-06 4.0880929e-07 -0.0065477144 0 19085400 -0.0065477155 -0.0065477155 -6.8289732e-07 -1.0011517e-06 -1.4510264e-06 4.0348617e-07 -0.0065477155 0 19085500 -0.0065477166 -0.0065477166 -6.7254657e-07 -9.8636587e-07 -1.429505e-06 3.9823114e-07 -0.0065477166 0 19085600 -0.0065477177 -0.0065477177 -6.6242311e-07 -9.7188568e-07 -1.4084285e-06 3.930449e-07 -0.0065477177 0 19085700 -0.0065477188 -0.0065477188 -6.5252075e-07 -9.5770376e-07 -1.3877865e-06 3.87928e-07 -0.0065477188 0 19085800 -0.0065477198 -0.0065477198 -6.428335e-07 -9.4381294e-07 -1.3675684e-06 3.8288087e-07 -0.0065477198 0 19085900 -0.0065477208 -0.0065477208 -6.3335555e-07 -9.3020623e-07 -1.3477642e-06 3.7790378e-07 -0.0065477208 0 19086000 -0.0065477218 -0.0065477218 -6.2408128e-07 -9.1687682e-07 -1.328364e-06 3.7299694e-07 -0.0065477218 0 19086100 -0.0065477228 -0.0065477228 -6.1500526e-07 -9.0381807e-07 -1.3093581e-06 3.6816042e-07 -0.0065477228 0 19086200 -0.0065477238 -0.0065477238 -6.0612218e-07 -8.9102352e-07 -1.2907372e-06 3.6339421e-07 -0.0065477238 0 19086300 -0.0065477248 -0.0065477248 -5.9742697e-07 -8.7848688e-07 -1.2724922e-06 3.586982e-07 -0.0065477248 0 19086400 -0.0065477257 -0.0065477257 -5.8891463e-07 -8.6620199e-07 -1.2546141e-06 3.5407224e-07 -0.0065477257 0 19086500 -0.0065477267 -0.0065477267 -5.8058039e-07 -8.5416289e-07 -1.2370943e-06 3.4951604e-07 -0.0065477267 0 19086600 -0.0065477276 -0.0065477276 -5.7241959e-07 -8.4236375e-07 -1.2199243e-06 3.450293e-07 -0.0065477276 0 19086700 -0.0065477285 -0.0065477285 -5.6442771e-07 -8.3079889e-07 -1.2030959e-06 3.4061161e-07 -0.0065477285 0 19086800 -0.0065477294 -0.0065477294 -5.5660038e-07 -8.1946277e-07 -1.1866009e-06 3.3626255e-07 -0.0065477294 0 19086900 -0.0065477303 -0.0065477303 -5.4893334e-07 -8.0835002e-07 -1.1704316e-06 3.3198164e-07 -0.0065477303 0 19087000 -0.0065477312 -0.0065477312 -5.414225e-07 -7.9745537e-07 -1.1545804e-06 3.277683e-07 -0.0065477312 0 19087100 -0.006547732 -0.006547732 -5.3406384e-07 -7.8677371e-07 -1.1390398e-06 3.2362198e-07 -0.006547732 0 19087200 -0.0065477329 -0.0065477329 -5.268535e-07 -7.7630005e-07 -1.1238025e-06 3.1954204e-07 -0.0065477329 0 19087300 -0.0065477337 -0.0065477337 -5.1978772e-07 -7.6602952e-07 -1.1088615e-06 3.1552783e-07 -0.0065477337 0 19087400 -0.0065477345 -0.0065477345 -5.1286284e-07 -7.5595739e-07 -1.0942098e-06 3.1157868e-07 -0.0065477345 0 19087464 -0.0065477351 -0.0065477351 -5.0850324e-07 -7.4961322e-07 -1.0849815e-06 3.0908501e-07 -0.0065477351 0 Loop time of 43.8545 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654744865287 -0.00654773505097 -0.00654773505912 Force two-norm initial, final = 4.08192e-05 2.8546e-06 Force max component initial, final = 3.92216e-05 6.97867e-07 Final line search alpha, max atom move = 1 6.97867e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.573 | 39.573 | 39.573 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8929 | 0.8929 | 0.8929 | 0.0 | 2.04 Output | 0.019688 | 0.019688 | 0.019688 | 0.0 | 0.04 Modify | 0.027245 | 0.027245 | 0.027245 | 0.0 | 0.06 Other | | 3.342 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19087464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19087464 -0.0065509807 -0.0065509807 -0.0046269542 0.0025172693 -0.00076884436 -0.015629288 -0.0065509807 0 19087500 -0.0065509952 -0.0065509952 -3.0890475e-05 0.00052077581 0.00010689633 -0.00072034357 -0.0065509952 0 19087600 -0.006551006 -0.006551006 -3.6159596e-06 -2.3771271e-06 -7.2663384e-06 -1.2044133e-06 -0.006551006 0 19087700 -0.0065510163 -0.0065510163 -3.516395e-06 -3.0557403e-06 -6.7036237e-06 -7.8982096e-07 -0.0065510163 0 19087800 -0.0065510263 -0.0065510263 -3.4209962e-06 -2.9925246e-06 -6.5663353e-06 -7.0412877e-07 -0.0065510263 0 19087900 -0.0065510359 -0.0065510359 -3.3290611e-06 -2.9293012e-06 -6.4337301e-06 -6.2415194e-07 -0.0065510359 0 19088000 -0.0065510451 -0.0065510451 -3.2404376e-06 -2.867714e-06 -6.3042049e-06 -5.4939384e-07 -0.0065510451 0 19088100 -0.006551054 -0.006551054 -3.154982e-06 -2.8077177e-06 -6.177681e-06 -4.7954721e-07 -0.006551054 0 19088200 -0.0065510626 -0.0065510626 -3.0725575e-06 -2.7492643e-06 -6.0540856e-06 -4.143226e-07 -0.0065510626 0 19088300 -0.0065510709 -0.0065510709 -2.9930343e-06 -2.6923076e-06 -5.9333481e-06 -3.5344705e-07 -0.0065510709 0 19088400 -0.0065510789 -0.0065510789 -2.9162887e-06 -2.6368033e-06 -5.8153994e-06 -2.966632e-07 -0.0065510789 0 19088500 -0.0065510866 -0.0065510866 -2.8422032e-06 -2.5827085e-06 -5.7001725e-06 -2.4372845e-07 -0.0065510866 0 19088600 -0.006551094 -0.006551094 -2.7706659e-06 -2.5299817e-06 -5.587602e-06 -1.9441404e-07 -0.006551094 0 19088700 -0.0065511012 -0.0065511012 -2.7015705e-06 -2.4785832e-06 -5.4776239e-06 -1.4850433e-07 -0.0065511012 0 19088800 -0.0065511082 -0.0065511082 -2.6348156e-06 -2.4284746e-06 -5.3701762e-06 -1.05796e-07 -0.0065511082 0 19088900 -0.0065511149 -0.0065511149 -2.5703047e-06 -2.3796185e-06 -5.2651982e-06 -6.6097363e-08 -0.0065511149 0 19089000 -0.0065511214 -0.0065511214 -2.5079459e-06 -2.3319793e-06 -5.1626307e-06 -2.9227786e-08 -0.0065511214 0 19089100 -0.0065511277 -0.0065511277 -2.4476517e-06 -2.2855222e-06 -5.0624161e-06 4.9831291e-09 -0.0065511277 0 19089200 -0.0065511337 -0.0065511337 -2.3893386e-06 -2.2402138e-06 -4.9644981e-06 3.6695913e-08 -0.0065511337 0 19089300 -0.0065511396 -0.0065511396 -2.3329272e-06 -2.1960217e-06 -4.8688217e-06 6.6061908e-08 -0.0065511396 0 19089400 -0.0065511454 -0.0065511454 -2.2783414e-06 -2.1529146e-06 -4.7753335e-06 9.3223795e-08 -0.0065511454 0 19089500 -0.0065511509 -0.0065511509 -2.2255092e-06 -2.1108624e-06 -4.6839811e-06 1.1831602e-07 -0.0065511509 0 19089600 -0.0065511563 -0.0065511563 -2.1743613e-06 -2.0698356e-06 -4.5947136e-06 1.4146528e-07 -0.0065511563 0 19089700 -0.0065511615 -0.0065511615 -2.124832e-06 -2.029806e-06 -4.5074812e-06 1.6279105e-07 -0.0065511615 0 19089800 -0.0065511665 -0.0065511665 -2.0768585e-06 -1.990746e-06 -4.4222353e-06 1.8240583e-07 -0.0065511665 0 19089900 -0.0065511714 -0.0065511714 -2.0303807e-06 -1.9526293e-06 -4.3389285e-06 2.0041567e-07 -0.0065511714 0 19090000 -0.0065511762 -0.0065511762 -1.9853413e-06 -1.9154299e-06 -4.2575145e-06 2.1692051e-07 -0.0065511762 0 19090100 -0.0065511808 -0.0065511808 -1.9416856e-06 -1.879123e-06 -4.1779482e-06 2.3201449e-07 -0.0065511808 0 19090200 -0.0065511853 -0.0065511853 -1.8993613e-06 -1.8436845e-06 -4.1001856e-06 2.4578628e-07 -0.0065511853 0 19090300 -0.0065511897 -0.0065511897 -1.8583183e-06 -1.8090908e-06 -4.0241834e-06 2.5831942e-07 -0.0065511897 0 19090400 -0.006551194 -0.006551194 -1.8185089e-06 -1.7753194e-06 -3.9498999e-06 2.6969263e-07 -0.006551194 0 19090500 -0.0065511981 -0.0065511981 -1.7798873e-06 -1.7423482e-06 -3.8772939e-06 2.7998002e-07 -0.0065511981 0 19090600 -0.0065512022 -0.0065512022 -1.7424099e-06 -1.7101558e-06 -3.8063254e-06 2.8925136e-07 -0.0065512022 0 19090700 -0.0065512061 -0.0065512061 -1.7060348e-06 -1.6787216e-06 -3.7369553e-06 2.9757239e-07 -0.0065512061 0 19090800 -0.0065512099 -0.0065512099 -1.670722e-06 -1.6480254e-06 -3.6691456e-06 3.0500499e-07 -0.0065512099 0 19090900 -0.0065512137 -0.0065512137 -1.6364331e-06 -1.6180478e-06 -3.602859e-06 3.1160741e-07 -0.0065512137 0 19091000 -0.0065512173 -0.0065512173 -1.6031314e-06 -1.5887697e-06 -3.5380591e-06 3.1743447e-07 -0.0065512173 0 19091100 -0.0065512208 -0.0065512208 -1.5707819e-06 -1.560173e-06 -3.4747104e-06 3.2253777e-07 -0.0065512208 0 19091200 -0.0065512243 -0.0065512243 -1.5393507e-06 -1.5322396e-06 -3.4127783e-06 3.269659e-07 -0.0065512243 0 19091300 -0.0065512277 -0.0065512277 -1.5088056e-06 -1.5049524e-06 -3.3522291e-06 3.3076455e-07 -0.0065512277 0 19091400 -0.006551231 -0.006551231 -1.4791158e-06 -1.4782944e-06 -3.2930296e-06 3.3397668e-07 -0.006551231 0 19091500 -0.0065512342 -0.0065512342 -1.4502514e-06 -1.4522494e-06 -3.2351477e-06 3.3664274e-07 -0.0065512342 0 19091600 -0.0065512374 -0.0065512374 -1.4221842e-06 -1.4268014e-06 -3.1785519e-06 3.3880073e-07 -0.0065512374 0 19091700 -0.0065512404 -0.0065512404 -1.3948867e-06 -1.4019351e-06 -3.1232115e-06 3.4048642e-07 -0.0065512404 0 19091800 -0.0065512434 -0.0065512434 -1.3683329e-06 -1.3776354e-06 -3.0690966e-06 3.4173342e-07 -0.0065512434 0 19091900 -0.0065512464 -0.0065512464 -1.3424975e-06 -1.3538878e-06 -3.0161779e-06 3.4257331e-07 -0.0065512464 0 19092000 -0.0065512493 -0.0065512493 -1.3173564e-06 -1.3306782e-06 -2.9644268e-06 3.4303577e-07 -0.0065512493 0 19092100 -0.0065512521 -0.0065512521 -1.2928866e-06 -1.3079928e-06 -2.9138156e-06 3.4314871e-07 -0.0065512521 0 19092200 -0.0065512548 -0.0065512548 -1.2690656e-06 -1.2858182e-06 -2.864317e-06 3.4293831e-07 -0.0065512548 0 19092300 -0.0065512575 -0.0065512575 -1.2458722e-06 -1.2641414e-06 -2.8159044e-06 3.4242916e-07 -0.0065512575 0 19092400 -0.0065512602 -0.0065512602 -1.2232858e-06 -1.2429497e-06 -2.7685519e-06 3.4164434e-07 -0.0065512602 0 19092500 -0.0065512628 -0.0065512628 -1.2012866e-06 -1.222231e-06 -2.7222344e-06 3.4060557e-07 -0.0065512628 0 19092600 -0.0065512653 -0.0065512653 -1.1798556e-06 -1.2019731e-06 -2.676927e-06 3.3933315e-07 -0.0065512653 0 19092700 -0.0065512678 -0.0065512678 -1.1589747e-06 -1.1821646e-06 -2.6326057e-06 3.3784617e-07 -0.0065512678 0 19092800 -0.0065512702 -0.0065512702 -1.1386262e-06 -1.162794e-06 -2.5892471e-06 3.361625e-07 -0.0065512702 0 19092900 -0.0065512726 -0.0065512726 -1.1187932e-06 -1.1438504e-06 -2.5468281e-06 3.3429893e-07 -0.0065512726 0 19093000 -0.006551275 -0.006551275 -1.0994594e-06 -1.1253231e-06 -2.5053264e-06 3.3227116e-07 -0.006551275 0 19093100 -0.0065512773 -0.0065512773 -1.0806093e-06 -1.1072017e-06 -2.4647201e-06 3.3009393e-07 -0.0065512773 0 19093200 -0.0065512795 -0.0065512795 -1.0622277e-06 -1.089476e-06 -2.424988e-06 3.2778099e-07 -0.0065512795 0 19093300 -0.0065512817 -0.0065512817 -1.0443001e-06 -1.0721362e-06 -2.3861093e-06 3.2534527e-07 -0.0065512817 0 19093400 -0.0065512839 -0.0065512839 -1.0268125e-06 -1.0551726e-06 -2.3480636e-06 3.2279883e-07 -0.0065512839 0 19093500 -0.006551286 -0.006551286 -1.0097514e-06 -1.038576e-06 -2.3108312e-06 3.2015295e-07 -0.006551286 0 19093600 -0.0065512881 -0.0065512881 -9.9310392e-07 -1.0223373e-06 -2.2743927e-06 3.1741819e-07 -0.0065512881 0 19093700 -0.0065512902 -0.0065512902 -9.7685747e-07 -1.0064475e-06 -2.2387293e-06 3.1460442e-07 -0.0065512902 0 19093800 -0.0065512922 -0.0065512922 -9.6099998e-07 -9.9089822e-07 -2.2038225e-06 3.1172082e-07 -0.0065512922 0 19093900 -0.0065512942 -0.0065512942 -9.4551984e-07 -9.7568094e-07 -2.1696546e-06 3.0877599e-07 -0.0065512942 0 19094000 -0.0065512962 -0.0065512962 -9.304058e-07 -9.607875e-07 -2.1362079e-06 3.0577796e-07 -0.0065512962 0 19094100 -0.0065512981 -0.0065512981 -9.1564705e-07 -9.4621001e-07 -2.1034653e-06 3.0273416e-07 -0.0065512981 0 19094200 -0.0065513 -0.0065513 -9.0123311e-07 -9.319407e-07 -2.0714102e-06 2.9965159e-07 -0.0065513 0 19094300 -0.0065513019 -0.0065513019 -8.8715392e-07 -9.1797208e-07 -2.0400264e-06 2.9653669e-07 -0.0065513019 0 19094400 -0.0065513037 -0.0065513037 -8.7339973e-07 -9.0429679e-07 -2.0092979e-06 2.933955e-07 -0.0065513037 0 19094500 -0.0065513055 -0.0065513055 -8.5996114e-07 -8.9090771e-07 -1.9792093e-06 2.9023362e-07 -0.0065513055 0 19094600 -0.0065513073 -0.0065513073 -8.4682908e-07 -8.7779789e-07 -1.9497456e-06 2.8705622e-07 -0.0065513073 0 19094700 -0.0065513091 -0.0065513091 -8.3399476e-07 -8.6496056e-07 -1.9208919e-06 2.8386814e-07 -0.0065513091 0 19094800 -0.0065513108 -0.0065513108 -8.2144972e-07 -8.5238912e-07 -1.8926339e-06 2.8067382e-07 -0.0065513108 0 19094900 -0.0065513125 -0.0065513125 -8.0918577e-07 -8.4007718e-07 -1.8649576e-06 2.7747744e-07 -0.0065513125 0 19095000 -0.0065513142 -0.0065513142 -7.9719498e-07 -8.2801845e-07 -1.8378493e-06 2.7428278e-07 -0.0065513142 0 19095100 -0.0065513158 -0.0065513158 -7.8546971e-07 -8.1620687e-07 -1.8112957e-06 2.7109339e-07 -0.0065513158 0 19095200 -0.0065513174 -0.0065513174 -7.7400257e-07 -8.0463651e-07 -1.7852837e-06 2.679125e-07 -0.0065513174 0 19095300 -0.006551319 -0.006551319 -7.6278639e-07 -7.9330158e-07 -1.7598007e-06 2.6474312e-07 -0.006551319 0 19095400 -0.0065513206 -0.0065513206 -7.5181426e-07 -7.8219646e-07 -1.7348343e-06 2.6158801e-07 -0.0065513206 0 19095500 -0.0065513222 -0.0065513222 -7.4107948e-07 -7.7131567e-07 -1.7103725e-06 2.5844967e-07 -0.0065513222 0 19095600 -0.0065513237 -0.0065513237 -7.3057558e-07 -7.6065387e-07 -1.6864033e-06 2.5533043e-07 -0.0065513237 0 19095700 -0.0065513252 -0.0065513252 -7.2029628e-07 -7.5020586e-07 -1.6629154e-06 2.5223242e-07 -0.0065513252 0 19095800 -0.0065513267 -0.0065513267 -7.1023551e-07 -7.3996656e-07 -1.6398975e-06 2.4915753e-07 -0.0065513267 0 19095900 -0.0065513282 -0.0065513282 -7.0038741e-07 -7.2993105e-07 -1.6173387e-06 2.4610753e-07 -0.0065513282 0 19096000 -0.0065513296 -0.0065513296 -6.9074629e-07 -7.2009451e-07 -1.5952284e-06 2.43084e-07 -0.0065513296 0 19096100 -0.0065513311 -0.0065513311 -6.8130662e-07 -7.1045225e-07 -1.573556e-06 2.400884e-07 -0.0065513311 0 19096200 -0.0065513325 -0.0065513325 -6.7206308e-07 -7.009997e-07 -1.5523115e-06 2.3712199e-07 -0.0065513325 0 19096300 -0.0065513339 -0.0065513339 -6.630105e-07 -6.9173243e-07 -1.531485e-06 2.3418592e-07 -0.0065513339 0 19096400 -0.0065513353 -0.0065513353 -6.5414388e-07 -6.8264608e-07 -1.5110668e-06 2.3128124e-07 -0.0065513353 0 19096500 -0.0065513366 -0.0065513366 -6.4545836e-07 -6.7373644e-07 -1.4910475e-06 2.2840884e-07 -0.0065513366 0 19096600 -0.006551338 -0.006551338 -6.3694923e-07 -6.6499937e-07 -1.4714179e-06 2.2556956e-07 -0.006551338 0 19096700 -0.0065513393 -0.0065513393 -6.2861192e-07 -6.5643087e-07 -1.452169e-06 2.2276408e-07 -0.0065513393 0 19096800 -0.0065513406 -0.0065513406 -6.2044205e-07 -6.4802704e-07 -1.4332921e-06 2.1999299e-07 -0.0065513406 0 19096900 -0.0065513419 -0.0065513419 -6.1243529e-07 -6.3978403e-07 -1.4147787e-06 2.1725684e-07 -0.0065513419 0 19097000 -0.0065513432 -0.0065513432 -6.045875e-07 -6.3169817e-07 -1.3966204e-06 2.1455604e-07 -0.0065513432 0 19097100 -0.0065513444 -0.0065513444 -5.9689464e-07 -6.237658e-07 -1.3788091e-06 2.1189098e-07 -0.0065513444 0 19097200 -0.0065513457 -0.0065513457 -5.8935281e-07 -6.1598341e-07 -1.3613369e-06 2.0926191e-07 -0.0065513457 0 19097300 -0.0065513469 -0.0065513469 -5.8195821e-07 -6.0834756e-07 -1.3441962e-06 2.0666909e-07 -0.0065513469 0 19097400 -0.0065513481 -0.0065513481 -5.7470716e-07 -6.0085487e-07 -1.3273792e-06 2.0411264e-07 -0.0065513481 0 19097464 -0.0065513489 -0.0065513489 -5.7014017e-07 -5.9613319e-07 -1.316783e-06 2.0249565e-07 -0.0065513489 0 Loop time of 43.785 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655098065343 -0.00655134887998 -0.00655134889198 Force two-norm initial, final = 4.32221e-05 3.4648e-06 Force max component initial, final = 4.13376e-05 8.49416e-07 Final line search alpha, max atom move = 1 8.49416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.635 | 39.635 | 39.635 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87207 | 0.87207 | 0.87207 | 0.0 | 1.99 Output | 0.019745 | 0.019745 | 0.019745 | 0.0 | 0.05 Modify | 0.010814 | 0.010814 | 0.010814 | 0.0 | 0.02 Other | | 3.247 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19097464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19097464 -0.0065548018 -0.0065548018 -0.0048631317 0.0019415361 -0.000690432 -0.015840499 -0.0065548018 0 19097500 -0.0065548168 -0.0065548168 -3.1860229e-05 0.00048650938 0.00014327661 -0.00072536668 -0.0065548168 0 19097600 -0.0065548289 -0.0065548289 -3.5399076e-06 -1.0011451e-06 -7.6917281e-06 -1.9268495e-06 -0.0065548289 0 19097700 -0.0065548405 -0.0065548405 -3.4434549e-06 -1.6202161e-06 -7.2211974e-06 -1.4889512e-06 -0.0065548405 0 19097800 -0.0065548517 -0.0065548517 -3.3510505e-06 -1.5854732e-06 -7.0787474e-06 -1.3889308e-06 -0.0065548517 0 19097900 -0.0065548625 -0.0065548625 -3.2620291e-06 -1.5503717e-06 -6.9407471e-06 -1.2949685e-06 -0.0065548625 0 19098000 -0.0065548729 -0.0065548729 -3.1762414e-06 -1.5163163e-06 -6.8058557e-06 -1.2065524e-06 -0.0065548729 0 19098100 -0.006554883 -0.006554883 -3.0935461e-06 -1.4832714e-06 -6.6739969e-06 -1.1233701e-06 -0.006554883 0 19098200 -0.0065548927 -0.0065548927 -3.0138088e-06 -1.4511997e-06 -6.5451e-06 -1.0451268e-06 -0.0065548927 0 19098300 -0.0065549021 -0.0065549021 -2.9369019e-06 -1.4200654e-06 -6.4190961e-06 -9.7154408e-07 -0.0065549021 0 19098400 -0.0065549112 -0.0065549112 -2.8627037e-06 -1.3898345e-06 -6.2959179e-06 -9.0235888e-07 -0.0065549112 0 19098500 -0.00655492 -0.00655492 -2.7910989e-06 -1.3604743e-06 -6.1754997e-06 -8.3732287e-07 -0.00655492 0 19098600 -0.0065549285 -0.0065549285 -2.7219776e-06 -1.3319536e-06 -6.0577776e-06 -7.7620146e-07 -0.0065549285 0 19098700 -0.0065549367 -0.0065549367 -2.655235e-06 -1.3042427e-06 -5.9426891e-06 -7.1877311e-07 -0.0065549367 0 19098800 -0.0065549447 -0.0065549447 -2.5907716e-06 -1.2773131e-06 -5.8301732e-06 -6.6482859e-07 -0.0065549447 0 19098900 -0.0065549524 -0.0065549524 -2.5284927e-06 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-0.0065550973 -0.0065550973 -1.422796e-06 -7.5480947e-07 -3.5163432e-06 2.7647095e-09 -0.0065550973 0 19101700 -0.006555101 -0.006555101 -1.3965471e-06 -7.4215401e-07 -3.4573689e-06 9.8817019e-09 -0.006555101 0 19101800 -0.0065551047 -0.0065551047 -1.3710125e-06 -7.2979726e-07 -3.3996692e-06 1.6428995e-08 -0.0065551047 0 19101900 -0.0065551083 -0.0065551083 -1.3461678e-06 -7.1773068e-07 -3.3432144e-06 2.2441796e-08 -0.0065551083 0 19102000 -0.0065551119 -0.0065551119 -1.3219895e-06 -7.0594603e-07 -3.2879757e-06 2.7953309e-08 -0.0065551119 0 19102100 -0.0065551153 -0.0065551153 -1.2984551e-06 -6.9443532e-07 -3.2339248e-06 3.299484e-08 -0.0065551153 0 19102200 -0.0065551187 -0.0065551187 -1.275543e-06 -6.8319087e-07 -3.181034e-06 3.7595909e-08 -0.0065551187 0 19102300 -0.0065551221 -0.0065551221 -1.2532325e-06 -6.7220522e-07 -3.1292765e-06 4.1784338e-08 -0.0065551221 0 19102400 -0.0065551254 -0.0065551254 -1.2315036e-06 -6.6147115e-07 -3.078626e-06 4.5586399e-08 -0.0065551254 0 19102500 -0.0065551286 -0.0065551286 -1.2103372e-06 -6.5098171e-07 -3.0290567e-06 4.9026802e-08 -0.0065551286 0 19102600 -0.0065551317 -0.0065551317 -1.1897149e-06 -6.4073017e-07 -2.9805434e-06 5.2128889e-08 -0.0065551317 0 19102700 -0.0065551348 -0.0065551348 -1.169619e-06 -6.3070997e-07 -2.9330618e-06 5.491462e-08 -0.0065551348 0 19102800 -0.0065551379 -0.0065551379 -1.1500326e-06 -6.2091481e-07 -2.8865877e-06 5.7404719e-08 -0.0065551379 0 19102900 -0.0065551409 -0.0065551409 -1.1309392e-06 -6.1133858e-07 -2.8410978e-06 5.9618675e-08 -0.0065551409 0 19103000 -0.0065551438 -0.0065551438 -1.1123232e-06 -6.0197536e-07 -2.7965692e-06 6.1574877e-08 -0.0065551438 0 19103100 -0.0065551467 -0.0065551467 -1.0941695e-06 -5.928194e-07 -2.7529797e-06 6.3290626e-08 -0.0065551467 0 19103200 -0.0065551495 -0.0065551495 -1.0764634e-06 -5.8386516e-07 -2.7103074e-06 6.4782213e-08 -0.0065551495 0 19103300 -0.0065551523 -0.0065551523 -1.0591911e-06 -5.7510724e-07 -2.668531e-06 6.6065006e-08 -0.0065551523 0 19103400 -0.0065551551 -0.0065551551 -1.0423389e-06 -5.6654046e-07 -2.6276297e-06 6.715343e-08 -0.0065551551 0 19103500 -0.0065551578 -0.0065551578 -1.025894e-06 -5.5815974e-07 -2.5875833e-06 6.806107e-08 -0.0065551578 0 19103600 -0.0065551604 -0.0065551604 -1.0098438e-06 -5.4996017e-07 -2.5483718e-06 6.8800738e-08 -0.0065551604 0 19103700 -0.0065551631 -0.0065551631 -9.9417621e-07 -5.4193702e-07 -2.509976e-06 6.9384443e-08 -0.0065551631 0 19103800 -0.0065551656 -0.0065551656 -9.7887972e-07 -5.3408568e-07 -2.472377e-06 6.9823533e-08 -0.0065551656 0 19103900 -0.0065551682 -0.0065551682 -9.639431e-07 -5.2640167e-07 -2.4355562e-06 7.0128598e-08 -0.0065551682 0 19104000 -0.0065551707 -0.0065551707 -9.4935558e-07 -5.1888068e-07 -2.3994957e-06 7.0309685e-08 -0.0065551707 0 19104100 -0.0065551731 -0.0065551731 -9.3510674e-07 -5.1151848e-07 -2.3641779e-06 7.037617e-08 -0.0065551731 0 19104200 -0.0065551756 -0.0065551756 -9.2118657e-07 -5.0431102e-07 -2.3295856e-06 7.0336884e-08 -0.0065551756 0 19104300 -0.006555178 -0.006555178 -9.0758539e-07 -4.9725432e-07 -2.295702e-06 7.0200131e-08 -0.006555178 0 19104400 -0.0065551803 -0.0065551803 -8.9429385e-07 -4.9034453e-07 -2.2625107e-06 6.9973691e-08 -0.0065551803 0 19104500 -0.0065551827 -0.0065551827 -8.8130295e-07 -4.8357795e-07 -2.2299958e-06 6.966488e-08 -0.0065551827 0 19104600 -0.0065551849 -0.0065551849 -8.6860401e-07 -4.7695094e-07 -2.1981416e-06 6.9280544e-08 -0.0065551849 0 19104700 -0.0065551872 -0.0065551872 -8.5618861e-07 -4.7045998e-07 -2.166933e-06 6.8827142e-08 -0.0065551872 0 19104800 -0.0065551894 -0.0065551894 -8.4404866e-07 -4.6410167e-07 -2.136355e-06 6.8310681e-08 -0.0065551894 0 19104900 -0.0065551916 -0.0065551916 -8.3217633e-07 -4.5787269e-07 -2.1063931e-06 6.7736828e-08 -0.0065551916 0 19105000 -0.0065551938 -0.0065551938 -8.2056405e-07 -4.5176981e-07 -2.0770332e-06 6.7110874e-08 -0.0065551938 0 19105100 -0.0065551959 -0.0065551959 -8.0920451e-07 -4.4578991e-07 -2.0482614e-06 6.6437779e-08 -0.0065551959 0 19105200 -0.0065551981 -0.0065551981 -7.9809065e-07 -4.3992995e-07 -2.0200642e-06 6.5722202e-08 -0.0065551981 0 19105300 -0.0065552001 -0.0065552001 -7.8721565e-07 -4.3418697e-07 -1.9924284e-06 6.4968462e-08 -0.0065552001 0 19105400 -0.0065552022 -0.0065552022 -7.7657289e-07 -4.285581e-07 -1.9653412e-06 6.4180659e-08 -0.0065552022 0 19105500 -0.0065552042 -0.0065552042 -7.66156e-07 -4.2304056e-07 -1.93879e-06 6.3362537e-08 -0.0065552042 0 19105600 -0.0065552062 -0.0065552062 -7.5595881e-07 -4.1763161e-07 -1.9127625e-06 6.2517689e-08 -0.0065552062 0 19105700 -0.0065552082 -0.0065552082 -7.4597534e-07 -4.1232865e-07 -1.8872468e-06 6.1649395e-08 -0.0065552082 0 19105800 -0.0065552102 -0.0065552102 -7.3619982e-07 -4.071291e-07 -1.8622311e-06 6.0760755e-08 -0.0065552102 0 19105900 -0.0065552121 -0.0065552121 -7.2662665e-07 -4.0203046e-07 -1.8377042e-06 5.9854659e-08 -0.0065552121 0 19106000 -0.006555214 -0.006555214 -7.1725043e-07 -3.970303e-07 -1.8136547e-06 5.8933763e-08 -0.006555214 0 19106100 -0.0065552159 -0.0065552159 -7.0806591e-07 -3.921263e-07 -1.790072e-06 5.8000581e-08 -0.0065552159 0 19106200 -0.0065552178 -0.0065552178 -6.9906802e-07 -3.8731611e-07 -1.7669454e-06 5.7057425e-08 -0.0065552178 0 19106300 -0.0065552196 -0.0065552196 -6.9025185e-07 -3.8259754e-07 -1.7442645e-06 5.610645e-08 -0.0065552196 0 19106400 -0.0065552214 -0.0065552214 -6.8161264e-07 -3.7796841e-07 -1.7220192e-06 5.5149682e-08 -0.0065552214 0 19106500 -0.0065552232 -0.0065552232 -6.7314579e-07 -3.7342661e-07 -1.7001997e-06 5.4188942e-08 -0.0065552232 0 19106600 -0.006555225 -0.006555225 -6.6484681e-07 -3.6897006e-07 -1.6787963e-06 5.3225975e-08 -0.006555225 0 19106700 -0.0065552268 -0.0065552268 -6.5671139e-07 -3.6459679e-07 -1.6577998e-06 5.226236e-08 -0.0065552268 0 19106800 -0.0065552285 -0.0065552285 -6.4873535e-07 -3.6030485e-07 -1.6372008e-06 5.1299561e-08 -0.0065552285 0 19106900 -0.0065552303 -0.0065552303 -6.4091459e-07 -3.5609233e-07 -1.6169904e-06 5.033895e-08 -0.0065552303 0 19107000 -0.006555232 -0.006555232 -6.3324519e-07 -3.519574e-07 -1.59716e-06 4.9381769e-08 -0.006555232 0 19107100 -0.0065552336 -0.0065552336 -6.2572333e-07 -3.4789826e-07 -1.5777009e-06 4.8429167e-08 -0.0065552336 0 19107200 -0.0065552353 -0.0065552353 -6.183453e-07 -3.4391316e-07 -1.5586049e-06 4.7482193e-08 -0.0065552353 0 19107300 -0.006555237 -0.006555237 -6.1110749e-07 -3.400004e-07 -1.5398639e-06 4.6541835e-08 -0.006555237 0 19107400 -0.0065552386 -0.0065552386 -6.0400643e-07 -3.3615834e-07 -1.5214699e-06 4.5608935e-08 -0.0065552386 0 19107464 -0.0065552396 -0.0065552396 -5.9953195e-07 -3.3373575e-07 -1.5098763e-06 4.5016181e-08 -0.0065552396 0 Loop time of 43.6712 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655480179432 -0.00655523960548 -0.0065552396216 Force two-norm initial, final = 4.36712e-05 4.01472e-06 Force max component initial, final = 4.18797e-05 9.71633e-07 Final line search alpha, max atom move = 1 9.71633e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.204 | 39.204 | 39.204 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0117 | 1.0117 | 1.0117 | 0.0 | 2.32 Output | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.10 Modify | 0.047428 | 0.047428 | 0.047428 | 0.0 | 0.11 Other | | 3.364 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19107464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19107464 -0.006558567 -0.006558567 -0.0046209951 0.0016262203 -0.00050700178 -0.014982204 -0.006558567 0 19107500 -0.0065585808 -0.0065585808 -2.9784666e-05 0.00044454036 0.00015536153 -0.00068925589 -0.0065585808 0 19107600 -0.0065585928 -0.0065585928 -3.1535407e-06 5.2134368e-07 -7.6768569e-06 -2.3051089e-06 -0.0065585928 0 19107700 -0.0065586044 -0.0065586044 -3.0690303e-06 -5.1852486e-08 -7.2757087e-06 -1.8795296e-06 -0.0065586044 0 19107800 -0.0065586156 -0.0065586156 -2.9880819e-06 -4.6924317e-08 -7.1358829e-06 -1.7814385e-06 -0.0065586156 0 19107900 -0.0065586264 -0.0065586264 -2.9101205e-06 -4.1204975e-08 -7.0002097e-06 -1.6889469e-06 -0.0065586264 0 19108000 -0.0065586368 -0.0065586368 -2.8350132e-06 -3.591569e-08 -6.8675479e-06 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-0.0065590217 0 19117000 -0.0065590237 -0.0065590237 -6.1268772e-07 -9.8280928e-09 -1.6933068e-06 -1.3492822e-07 -0.0065590237 0 19117100 -0.0065590257 -0.0065590257 -6.0598935e-07 -1.0068689e-08 -1.6736127e-06 -1.3428667e-07 -0.0065590257 0 19117200 -0.0065590277 -0.0065590277 -5.9941486e-07 -1.0302355e-08 -1.6542797e-06 -1.336625e-07 -0.0065590277 0 19117300 -0.0065590297 -0.0065590297 -5.9296117e-07 -1.0529188e-08 -1.6353e-06 -1.3305433e-07 -0.0065590297 0 19117400 -0.0065590316 -0.0065590316 -5.8662531e-07 -1.0749301e-08 -1.6166657e-06 -1.3246094e-07 -0.0065590316 0 19117464 -0.0065590329 -0.0065590329 -5.8263085e-07 -1.088668e-08 -1.6049175e-06 -1.3208837e-07 -0.0065590329 0 Loop time of 43.6779 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655856700331 -0.00655903283479 -0.00655903285411 Force two-norm initial, final = 4.13596e-05 4.39521e-06 Force max component initial, final = 3.95944e-05 1.04219e-06 Final line search alpha, max atom move = 1 1.04219e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.269 | 39.269 | 39.269 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0364 | 1.0364 | 1.0364 | 0.0 | 2.37 Output | 0.0034344 | 0.0034344 | 0.0034344 | 0.0 | 0.01 Modify | 0.047462 | 0.047462 | 0.047462 | 0.0 | 0.11 Other | | 3.321 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19117464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19117464 -0.0065619553 -0.0065619553 -0.0040055373 0.0010943462 -0.00019700701 -0.012913951 -0.0065619553 0 19117500 -0.0065619661 -0.0065619661 -2.5335725e-05 0.00035441841 0.00016507835 -0.00059550393 -0.0065619661 0 19117600 -0.0065619763 -0.0065619763 -2.492439e-06 1.6320534e-06 -6.9438324e-06 -2.1655382e-06 -0.0065619763 0 19117700 -0.0065619863 -0.0065619863 -2.427848e-06 1.1914504e-06 -6.6734561e-06 -1.8015383e-06 -0.0065619863 0 19117800 -0.0065619959 -0.0065619959 -2.3659709e-06 1.1725542e-06 -6.5471481e-06 -1.7233187e-06 -0.0065619959 0 19117900 -0.0065620052 -0.0065620052 -2.3063858e-06 1.1546276e-06 -6.424354e-06 -1.6494309e-06 -0.0065620052 0 19118000 -0.0065620143 -0.0065620143 -2.2489899e-06 1.1368218e-06 -6.3043025e-06 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19127000 -0.0065623789 -0.0065623789 -5.4240708e-07 2.8048562e-07 -1.6275606e-06 -2.8014625e-07 -0.0065623789 0 19127100 -0.0065623811 -0.0065623811 -5.3707969e-07 2.769341e-07 -1.6096351e-06 -2.7853803e-07 -0.0065623811 0 19127200 -0.0065623831 -0.0065623831 -5.3184624e-07 2.7345022e-07 -1.5920336e-06 -2.7695531e-07 -0.0065623831 0 19127300 -0.0065623852 -0.0065623852 -5.2670442e-07 2.7003252e-07 -1.5747489e-06 -2.7539685e-07 -0.0065623852 0 19127400 -0.0065623873 -0.0065623873 -5.2165199e-07 2.6667961e-07 -1.557774e-06 -2.7386152e-07 -0.0065623873 0 19127464 -0.0065623886 -0.0065623886 -5.1846434e-07 2.6456709e-07 -1.5470696e-06 -2.7289056e-07 -0.0065623886 0 Loop time of 43.7047 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656195534897 -0.00656238857106 -0.00656238859147 Force two-norm initial, final = 3.57409e-05 4.51718e-06 Force max component initial, final = 3.41154e-05 1.04113e-06 Final line search alpha, max atom move = 1 1.04113e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.207 | 39.207 | 39.207 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94993 | 0.94993 | 0.94993 | 0.0 | 2.17 Output | 0.044421 | 0.044421 | 0.044421 | 0.0 | 0.10 Modify | 0.06392 | 0.06392 | 0.06392 | 0.0 | 0.15 Other | | 3.44 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19127464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19127464 -0.0065645766 -0.0065645766 -0.002969425 0.00034320482 0.00025213893 -0.0095036188 -0.0065645766 0 19127500 -0.0065645829 -0.0065645829 -1.843332e-05 0.0002109196 0.00017121849 -0.00043743805 -0.0065645829 0 19127600 -0.00656459 -0.00656459 -1.6658658e-06 1.8384776e-06 -5.3327795e-06 -1.5032954e-06 -0.00656459 0 19127700 -0.0065645969 -0.0065645969 -1.6262069e-06 1.6345532e-06 -5.2620243e-06 -1.2511495e-06 -0.0065645969 0 19127800 -0.0065646036 -0.0065646036 -1.5881366e-06 1.605856e-06 -5.1636701e-06 -1.2065958e-06 -0.0065646036 0 19127900 -0.0065646101 -0.0065646101 -1.551452e-06 1.5778877e-06 -5.0677312e-06 -1.1645127e-06 -0.0065646101 0 19128000 -0.0065646165 -0.0065646165 -1.5160913e-06 1.5503841e-06 -4.973995e-06 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9.50617e-07 Final line search alpha, max atom move = 1 9.50617e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91748 | 0.91748 | 0.91748 | 0.0 | 2.11 Output | 0.064627 | 0.064627 | 0.064627 | 0.0 | 0.15 Modify | 0.047387 | 0.047387 | 0.047387 | 0.0 | 0.11 Other | | 3.294 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19137464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19137464 -0.0065662942 -0.0065662942 -0.0019036223 -0.00069396392 0.00048903599 -0.0055059388 -0.0065662942 0 19137500 -0.0065662968 -0.0065662968 -1.1510225e-05 4.1195776e-05 0.00016560622 -0.00024133267 -0.0065662968 0 19137600 -0.0065663005 -0.0065663005 -8.867454e-07 1.0587502e-06 -3.0333202e-06 -6.8566627e-07 -0.0065663005 0 19137700 -0.0065663041 -0.0065663041 -8.7031468e-07 1.1438686e-06 -3.1881985e-06 -5.6661409e-07 -0.0065663041 0 19137800 -0.0065663077 -0.0065663077 -8.5435485e-07 1.1236616e-06 -3.1322223e-06 -5.5450394e-07 -0.0065663077 0 19137900 -0.0065663112 -0.0065663112 -8.3891385e-07 1.1034808e-06 -3.0771333e-06 -5.4308899e-07 -0.0065663112 0 19138000 -0.0065663146 -0.0065663146 -8.2397019e-07 1.0837244e-06 -3.0233417e-06 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-1.7259688e-06 -3.5808274e-07 -0.0065664107 0 19141700 -0.0065664128 -0.0065664128 -4.9054679e-07 5.8719857e-07 -1.7028043e-06 -3.5603469e-07 -0.0065664128 0 19141800 -0.006566415 -0.006566415 -4.8520106e-07 5.7857442e-07 -1.6801325e-06 -3.5404508e-07 -0.006566415 0 19141900 -0.0065664171 -0.0065664171 -4.7997248e-07 5.7013436e-07 -1.6579414e-06 -3.5211037e-07 -0.0065664171 0 19142000 -0.0065664192 -0.0065664192 -4.7485741e-07 5.6187412e-07 -1.6362192e-06 -3.5022719e-07 -0.0065664192 0 19142100 -0.0065664213 -0.0065664213 -4.6985233e-07 5.5378956e-07 -1.6149541e-06 -3.4839241e-07 -0.0065664213 0 19142200 -0.0065664233 -0.0065664233 -4.6495387e-07 5.4587658e-07 -1.5941351e-06 -3.4660309e-07 -0.0065664233 0 19142300 -0.0065664254 -0.0065664254 -4.6015878e-07 5.3813121e-07 -1.5737511e-06 -3.4485644e-07 -0.0065664254 0 19142400 -0.0065664274 -0.0065664274 -4.5546395e-07 5.3054953e-07 -1.5537915e-06 -3.4314988e-07 -0.0065664274 0 19142500 -0.0065664294 -0.0065664294 -4.5086637e-07 5.2312774e-07 -1.5342459e-06 -3.41481e-07 -0.0065664294 0 19142600 -0.0065664314 -0.0065664314 -4.4636315e-07 5.1586211e-07 -1.5151041e-06 -3.3984748e-07 -0.0065664314 0 19142700 -0.0065664334 -0.0065664334 -4.4195149e-07 5.0874899e-07 -1.4963562e-06 -3.3824721e-07 -0.0065664334 0 19142800 -0.0065664354 -0.0065664354 -4.3762872e-07 5.0178481e-07 -1.4779928e-06 -3.3667818e-07 -0.0065664354 0 19142900 -0.0065664373 -0.0065664373 -4.3339225e-07 4.949661e-07 -1.4600044e-06 -3.351385e-07 -0.0065664373 0 19143000 -0.0065664393 -0.0065664393 -4.2923958e-07 4.8828948e-07 -1.4423818e-06 -3.336264e-07 -0.0065664393 0 19143100 -0.0065664412 -0.0065664412 -4.2516833e-07 4.8175158e-07 -1.4251163e-06 -3.3214028e-07 -0.0065664412 0 19143200 -0.0065664431 -0.0065664431 -4.2117615e-07 4.7534918e-07 -1.4081991e-06 -3.3067854e-07 -0.0065664431 0 19143300 -0.006566445 -0.006566445 -4.1726083e-07 4.6907911e-07 -1.3916218e-06 -3.2923978e-07 -0.006566445 0 19143400 -0.0065664469 -0.0065664469 -4.1342022e-07 4.6293825e-07 -1.3753763e-06 -3.2782263e-07 -0.0065664469 0 19143500 -0.0065664488 -0.0065664488 -4.0965221e-07 4.569236e-07 -1.3594544e-06 -3.264258e-07 -0.0065664488 0 19143600 -0.0065664506 -0.0065664506 -4.0595483e-07 4.5103218e-07 -1.3438485e-06 -3.2504814e-07 -0.0065664506 0 19143700 -0.0065664525 -0.0065664525 -4.0232611e-07 4.4526113e-07 -1.3285509e-06 -3.2368853e-07 -0.0065664525 0 19143800 -0.0065664543 -0.0065664543 -3.987642e-07 4.3960761e-07 -1.3135543e-06 -3.2234592e-07 -0.0065664543 0 19143900 -0.0065664561 -0.0065664561 -3.9526728e-07 4.3406887e-07 -1.2988513e-06 -3.2101938e-07 -0.0065664561 0 19144000 -0.0065664579 -0.0065664579 -3.9183361e-07 4.2864223e-07 -1.2844351e-06 -3.1970797e-07 -0.0065664579 0 19144100 -0.0065664597 -0.0065664597 -3.8846151e-07 4.2332507e-07 -1.2702987e-06 -3.1841086e-07 -0.0065664597 0 19144200 -0.0065664615 -0.0065664615 -3.8514934e-07 4.1811482e-07 -1.2564356e-06 -3.1712727e-07 -0.0065664615 0 19144300 -0.0065664633 -0.0065664633 -3.8189553e-07 4.1300898e-07 -1.2428391e-06 -3.1585645e-07 -0.0065664633 0 19144400 -0.006566465 -0.006566465 -3.7869855e-07 4.0800512e-07 -1.229503e-06 -3.1459773e-07 -0.006566465 0 19144500 -0.0065664668 -0.0065664668 -3.7555693e-07 4.0310084e-07 -1.2164212e-06 -3.1335046e-07 -0.0065664668 0 19144600 -0.0065664685 -0.0065664685 -3.7246925e-07 3.9829384e-07 -1.2035875e-06 -3.1211404e-07 -0.0065664685 0 19144700 -0.0065664702 -0.0065664702 -3.6943412e-07 3.9358184e-07 -1.1909963e-06 -3.1088794e-07 -0.0065664702 0 19144800 -0.0065664719 -0.0065664719 -3.6645021e-07 3.8896262e-07 -1.1786416e-06 -3.0967161e-07 -0.0065664719 0 19144900 -0.0065664736 -0.0065664736 -3.6351623e-07 3.8443403e-07 -1.1665181e-06 -3.0846459e-07 -0.0065664736 0 19145000 -0.0065664753 -0.0065664753 -3.6063093e-07 3.7999395e-07 -1.1546203e-06 -3.0726643e-07 -0.0065664753 0 19145100 -0.006566477 -0.006566477 -3.5779309e-07 3.7564033e-07 -1.1429429e-06 -3.060767e-07 -0.006566477 0 19145200 -0.0065664787 -0.0065664787 -3.5500155e-07 3.7137116e-07 -1.1314808e-06 -3.0489504e-07 -0.0065664787 0 19145300 -0.0065664803 -0.0065664803 -3.5225516e-07 3.6718449e-07 -1.1202289e-06 -3.0372107e-07 -0.0065664803 0 19145400 -0.006566482 -0.006566482 -3.4955283e-07 3.6307839e-07 -1.1091824e-06 -3.0255446e-07 -0.006566482 0 19145500 -0.0065664836 -0.0065664836 -3.468935e-07 3.5905101e-07 -1.0983366e-06 -3.0139492e-07 -0.0065664836 0 19145600 -0.0065664852 -0.0065664852 -3.4427612e-07 3.5510052e-07 -1.0876868e-06 -3.0024214e-07 -0.0065664852 0 19145700 -0.0065664869 -0.0065664869 -3.4169969e-07 3.5122516e-07 -1.0772284e-06 -2.9909587e-07 -0.0065664869 0 19145800 -0.0065664885 -0.0065664885 -3.3916324e-07 3.474232e-07 -1.0669571e-06 -2.9795585e-07 -0.0065664885 0 19145900 -0.0065664901 -0.0065664901 -3.3666584e-07 3.4369293e-07 -1.0568686e-06 -2.9682187e-07 -0.0065664901 0 19146000 -0.0065664917 -0.0065664917 -3.3420655e-07 3.4003272e-07 -1.0469586e-06 -2.9569373e-07 -0.0065664917 0 19146100 -0.0065664932 -0.0065664932 -3.317845e-07 3.3644094e-07 -1.0372232e-06 -2.945712e-07 -0.0065664932 0 19146200 -0.0065664948 -0.0065664948 -3.2939883e-07 3.3291605e-07 -1.0276584e-06 -2.9345414e-07 -0.0065664948 0 19146300 -0.0065664964 -0.0065664964 -3.270487e-07 3.294565e-07 -1.0182602e-06 -2.9234237e-07 -0.0065664964 0 19146400 -0.0065664979 -0.0065664979 -3.2473329e-07 3.2606081e-07 -1.0090249e-06 -2.9123574e-07 -0.0065664979 0 19146500 -0.0065664995 -0.0065664995 -3.2245183e-07 3.227275e-07 -9.9994889e-07 -2.9013412e-07 -0.0065664995 0 19146600 -0.006566501 -0.006566501 -3.2020355e-07 3.1945518e-07 -9.9102847e-07 -2.8903736e-07 -0.006566501 0 19146700 -0.0065665026 -0.0065665026 -3.179877e-07 3.1624245e-07 -9.8226018e-07 -2.8794537e-07 -0.0065665026 0 19146800 -0.0065665041 -0.0065665041 -3.1580357e-07 3.1308795e-07 -9.7364062e-07 -2.8685803e-07 -0.0065665041 0 19146900 -0.0065665056 -0.0065665056 -3.1365044e-07 3.0999038e-07 -9.6516645e-07 -2.8577526e-07 -0.0065665056 0 19147000 -0.0065665071 -0.0065665071 -3.1152765e-07 3.0694844e-07 -9.5683445e-07 -2.8469695e-07 -0.0065665071 0 19147100 -0.0065665086 -0.0065665086 -3.0943453e-07 3.0396088e-07 -9.4864145e-07 -2.8362302e-07 -0.0065665086 0 19147200 -0.0065665101 -0.0065665101 -3.0737044e-07 3.0102647e-07 -9.4058437e-07 -2.8255342e-07 -0.0065665101 0 19147300 -0.0065665116 -0.0065665116 -3.0533475e-07 2.9814402e-07 -9.3266021e-07 -2.8148806e-07 -0.0065665116 0 19147400 -0.006566513 -0.006566513 -3.0332685e-07 2.9531237e-07 -9.2486604e-07 -2.8042687e-07 -0.006566513 0 19147464 -0.006566514 -0.006566514 -3.0205611e-07 2.9352624e-07 -9.1994466e-07 -2.797499e-07 -0.006566514 0 Loop time of 43.8336 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656629423178 -0.00656651395047 -0.0065665139651 Force two-norm initial, final = 1.5934e-05 3.82468e-06 Force max component initial, final = 1.45371e-05 7.8119e-07 Final line search alpha, max atom move = 1 7.8119e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92317 | 0.92317 | 0.92317 | 0.0 | 2.11 Output | 0.023942 | 0.023942 | 0.023942 | 0.0 | 0.05 Modify | 0.01096 | 0.01096 | 0.01096 | 0.0 | 0.03 Other | | 3.433 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19147464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19147464 -0.0065663998 -0.0065663998 0.00011394644 -0.0015723585 0.0014185977 0.00049560013 -0.0065663998 0 19147500 -0.0065664006 -0.0065664006 4.9843438e-07 -0.00019197218 0.00016537706 2.8090422e-05 -0.0065664006 0 19147600 -0.006566402 -0.006566402 -2.6814058e-07 -3.6253296e-07 -1.78392e-07 -2.6349678e-07 -0.006566402 0 19147700 -0.0065664034 -0.0065664034 -2.6733085e-07 1.3984737e-07 -6.5126846e-07 -2.9057147e-07 -0.0065664034 0 19147800 -0.0065664048 -0.0065664048 -2.661033e-07 1.4078845e-07 -6.5014528e-07 -2.8895308e-07 -0.0065664048 0 19147900 -0.0065664062 -0.0065664062 -2.6488147e-07 1.4036306e-07 -6.4770582e-07 -2.8730165e-07 -0.0065664062 0 19148000 -0.0065664075 -0.0065664075 -2.6366648e-07 1.3992677e-07 -6.4525408e-07 -2.8567214e-07 -0.0065664075 0 19148100 -0.0065664089 -0.0065664089 -2.6245838e-07 1.3948368e-07 -6.4279465e-07 -2.8406417e-07 -0.0065664089 0 19148200 -0.0065664103 -0.0065664103 -2.6125714e-07 1.3903422e-07 -6.4032845e-07 -2.8247718e-07 -0.0065664103 0 19148300 -0.0065664116 -0.0065664116 -2.6006279e-07 1.3857878e-07 -6.3785643e-07 -2.8091071e-07 -0.0065664116 0 19148400 -0.0065664129 -0.0065664129 -2.5887531e-07 1.3811774e-07 -6.3537944e-07 -2.7936423e-07 -0.0065664129 0 19148500 -0.0065664143 -0.0065664143 -2.5769471e-07 1.3765145e-07 -6.3289832e-07 -2.7783727e-07 -0.0065664143 0 19148600 -0.0065664156 -0.0065664156 -2.56521e-07 1.3718027e-07 -6.3041388e-07 -2.7632939e-07 -0.0065664156 0 19148700 -0.0065664169 -0.0065664169 -2.5535416e-07 1.3670453e-07 -6.2792688e-07 -2.7484013e-07 -0.0065664169 0 19148800 -0.0065664183 -0.0065664183 -2.5419419e-07 1.3622456e-07 -6.2543807e-07 -2.7336906e-07 -0.0065664183 0 19148900 -0.0065664196 -0.0065664196 -2.5304109e-07 1.3574066e-07 -6.2294816e-07 -2.7191575e-07 -0.0065664196 0 19149000 -0.0065664209 -0.0065664209 -2.5189483e-07 1.3525312e-07 -6.2045781e-07 -2.704798e-07 -0.0065664209 0 19149100 -0.0065664222 -0.0065664222 -2.5075543e-07 1.3476225e-07 -6.179677e-07 -2.6906085e-07 -0.0065664222 0 19149200 -0.0065664235 -0.0065664235 -2.4962287e-07 1.342683e-07 -6.1547843e-07 -2.6765847e-07 -0.0065664235 0 19149300 -0.0065664247 -0.0065664247 -2.4849713e-07 1.3377154e-07 -6.129906e-07 -2.6627234e-07 -0.0065664247 0 19149400 -0.006566426 -0.006566426 -2.473782e-07 1.3327224e-07 -6.1050478e-07 -2.6490205e-07 -0.006566426 0 19149500 -0.0065664273 -0.0065664273 -2.4626607e-07 1.3277062e-07 -6.0802152e-07 -2.635473e-07 -0.0065664273 0 19149600 -0.0065664286 -0.0065664286 -2.4516071e-07 1.3226692e-07 -6.0554133e-07 -2.6220773e-07 -0.0065664286 0 19149700 -0.0065664298 -0.0065664298 -2.4406213e-07 1.3176136e-07 -6.0306472e-07 -2.6088303e-07 -0.0065664298 0 19149800 -0.0065664311 -0.0065664311 -2.4297028e-07 1.3125417e-07 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1.2664688e-07 -5.7858962e-07 -2.4838811e-07 -0.0065664421 0 19150800 -0.0065664433 -0.0065664433 -2.3241798e-07 1.2613329e-07 -5.7617931e-07 -2.4720792e-07 -0.0065664433 0 19150900 -0.0065664445 -0.0065664445 -2.3139881e-07 1.2561992e-07 -5.7377699e-07 -2.4603934e-07 -0.0065664445 0 19151000 -0.0065664457 -0.0065664457 -2.3038609e-07 1.2510687e-07 -5.7138297e-07 -2.4488217e-07 -0.0065664457 0 19151100 -0.0065664469 -0.0065664469 -2.2937978e-07 1.2459427e-07 -5.6899746e-07 -2.4373616e-07 -0.0065664469 0 19151200 -0.0065664481 -0.0065664481 -2.2837987e-07 1.2408225e-07 -5.6662071e-07 -2.4260114e-07 -0.0065664481 0 19151300 -0.0065664493 -0.0065664493 -2.2738631e-07 1.2357089e-07 -5.6425294e-07 -2.4147689e-07 -0.0065664493 0 19151400 -0.0065664504 -0.0065664504 -2.2639907e-07 1.2306034e-07 -5.6189435e-07 -2.4036319e-07 -0.0065664504 0 19151500 -0.0065664516 -0.0065664516 -2.2541812e-07 1.2255067e-07 -5.5954515e-07 -2.3925988e-07 -0.0065664516 0 19151600 -0.0065664528 -0.0065664528 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0 19156100 -0.0065665003 -0.0065665003 -1.8647036e-07 1.0108593e-07 -4.6327491e-07 -1.9722211e-07 -0.0065665003 0 19156200 -0.0065665012 -0.0065665012 -1.8574393e-07 1.0067335e-07 -4.614479e-07 -1.9645722e-07 -0.0065665012 0 19156300 -0.0065665022 -0.0065665022 -1.8502203e-07 1.002632e-07 -4.5963189e-07 -1.9569739e-07 -0.0065665022 0 19156400 -0.0065665032 -0.0065665032 -1.843046e-07 9.9855523e-08 -4.5782681e-07 -1.9494252e-07 -0.0065665032 0 19156500 -0.0065665041 -0.0065665041 -1.8359165e-07 9.9450259e-08 -4.5603261e-07 -1.9419261e-07 -0.0065665041 0 19156600 -0.0065665051 -0.0065665051 -1.8288312e-07 9.9047452e-08 -4.5424924e-07 -1.9344757e-07 -0.0065665051 0 19156700 -0.006566506 -0.006566506 -1.8217898e-07 9.8647058e-08 -4.5247666e-07 -1.9270734e-07 -0.006566506 0 19156800 -0.0065665069 -0.0065665069 -1.814792e-07 9.8249088e-08 -4.507148e-07 -1.9197189e-07 -0.0065665069 0 19156900 -0.0065665079 -0.0065665079 -1.8078373e-07 9.7853551e-08 -4.4896361e-07 -1.9124113e-07 -0.0065665079 0 19157000 -0.0065665088 -0.0065665088 -1.8009256e-07 9.7460411e-08 -4.4722305e-07 -1.9051504e-07 -0.0065665088 0 19157100 -0.0065665097 -0.0065665097 -1.7940563e-07 9.7069685e-08 -4.4549305e-07 -1.8979354e-07 -0.0065665097 0 19157200 -0.0065665107 -0.0065665107 -1.7872294e-07 9.6681341e-08 -4.4377356e-07 -1.890766e-07 -0.0065665107 0 19157300 -0.0065665116 -0.0065665116 -1.7804443e-07 9.6295391e-08 -4.4206452e-07 -1.8836416e-07 -0.0065665116 0 19157400 -0.0065665125 -0.0065665125 -1.7737007e-07 9.5911818e-08 -4.4036586e-07 -1.8765617e-07 -0.0065665125 0 19157464 -0.0065665131 -0.0065665131 -1.7694065e-07 9.5667577e-08 -4.3928415e-07 -1.8720537e-07 -0.0065665131 0 Loop time of 43.7652 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656639984235 -0.00656651309862 -0.00656651310779 Force two-norm initial, final = 6.85575e-06 3.02708e-06 Force max component initial, final = 4.1508e-06 5.98282e-07 Final line search alpha, max atom move = 1 5.98282e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.376 | 39.376 | 39.376 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1192 | 1.1192 | 1.1192 | 0.0 | 2.56 Output | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.01 Modify | 0.027195 | 0.027195 | 0.027195 | 0.0 | 0.06 Other | | 3.24 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19157464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19157464 -0.006565127 -0.006565127 0.0017890947 -0.0024844452 0.0019838188 0.0058679105 -0.006565127 0 19157500 -0.0065651296 -0.0065651296 1.0361774e-05 -0.00039422566 0.0001518537 0.00027345729 -0.0065651296 0 19157600 -0.0065651313 -0.0065651313 8.5093872e-08 -1.1582693e-06 2.3006384e-06 -8.8708748e-07 -0.0065651313 0 19157700 -0.0065651328 -0.0065651328 8.2452721e-08 -3.2085244e-07 1.5663005e-06 -9.9808991e-07 -0.0065651328 0 19157800 -0.0065651344 -0.0065651344 8.0461549e-08 -3.0868288e-07 1.5152207e-06 -9.6515316e-07 -0.0065651344 0 19157900 -0.0065651359 -0.0065651359 7.8352635e-08 -2.9900698e-07 1.4676232e-06 -9.335583e-07 -0.0065651359 0 19158000 -0.0065651373 -0.0065651373 7.6139198e-08 -2.8968889e-07 1.4214579e-06 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-1.0694656e-08 -1.5339238e-07 -0.0065652016 0 19167100 -0.0065652021 -0.0065652021 -6.3981379e-08 -2.6080053e-08 -1.4087444e-08 -1.5177664e-07 -0.0065652021 0 19167200 -0.0065652026 -0.0065652026 -6.4358355e-08 -2.5488938e-08 -1.7389139e-08 -1.5019699e-07 -0.0065652026 0 19167300 -0.0065652031 -0.0065652031 -6.4722359e-08 -2.4912435e-08 -2.0602266e-08 -1.4865237e-07 -0.0065652031 0 19167400 -0.0065652036 -0.0065652036 -6.5073706e-08 -2.4350116e-08 -2.3729233e-08 -1.4714177e-07 -0.0065652036 0 19167464 -0.0065652039 -0.0065652039 -6.5292077e-08 -2.3997497e-08 -2.568636e-08 -1.4619237e-07 -0.0065652039 0 Loop time of 43.7528 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656512695696 -0.00656520388901 -0.00656520389389 Force two-norm initial, final = 1.80942e-05 2.20989e-06 Force max component initial, final = 1.54903e-05 4.36097e-07 Final line search alpha, max atom move = 1 4.36097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.478 | 39.478 | 39.478 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0246 | 1.0246 | 1.0246 | 0.0 | 2.34 Output | 0.023837 | 0.023837 | 0.023837 | 0.0 | 0.05 Modify | 0.068037 | 0.068037 | 0.068037 | 0.0 | 0.16 Other | | 3.158 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19167464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19167464 -0.0065627615 -0.0065627615 0.0031921717 -0.0031715195 0.0023911864 0.010356848 -0.0065627615 0 19167500 -0.0065627684 -0.0065627684 1.8643141e-05 -0.00054869336 0.00013158401 0.00047303878 -0.0065627684 0 19167600 -0.0065627723 -0.0065627723 2.8667564e-07 -5.5062603e-07 3.9146945e-06 -2.5040415e-06 -0.0065627723 0 19167700 -0.0065627761 -0.0065627761 2.8819482e-07 4.9421561e-07 2.9984082e-06 -2.6280393e-06 -0.0065627761 0 19167800 -0.0065627797 -0.0065627797 2.9002899e-07 4.854124e-07 2.9111921e-06 -2.5265175e-06 -0.0065627797 0 19167900 -0.0065627831 -0.0065627831 2.9116287e-07 4.7413076e-07 2.8290888e-06 -2.429731e-06 -0.0065627831 0 19168000 -0.0065627863 -0.0065627863 2.9165794e-07 4.6302921e-07 2.7495055e-06 -2.3375608e-06 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-0.0065628441 1.6059638e-07 1.8302958e-07 1.0075392e-06 -7.0877968e-07 -0.0065628441 0 19171800 -0.0065628448 -0.0065628448 1.5677312e-07 1.7842155e-07 9.819334e-07 -6.900356e-07 -0.0065628448 0 19171900 -0.0065628455 -0.0065628455 1.5300915e-07 1.7393032e-07 9.5704548e-07 -6.7194836e-07 -0.0065628455 0 19172000 -0.0065628462 -0.0065628462 1.4930546e-07 1.6955306e-07 9.3285344e-07 -6.5449012e-07 -0.0065628462 0 19172100 -0.0065628469 -0.0065628469 1.4566283e-07 1.6528694e-07 9.0933597e-07 -6.3763443e-07 -0.0065628469 0 19172200 -0.0065628476 -0.0065628476 1.4208183e-07 1.6112919e-07 8.8647243e-07 -6.2135613e-07 -0.0065628476 0 19172300 -0.0065628482 -0.0065628482 1.3856288e-07 1.5707709e-07 8.6424285e-07 -6.0563129e-07 -0.0065628482 0 19172400 -0.0065628488 -0.0065628488 1.3510627e-07 1.5312799e-07 8.4262793e-07 -5.9043709e-07 -0.0065628488 0 19172500 -0.0065628495 -0.0065628495 1.3171212e-07 1.4927928e-07 8.2160897e-07 -5.7575188e-07 -0.0065628495 0 19172600 -0.0065628501 -0.0065628501 1.2838044e-07 1.4552841e-07 8.0116788e-07 -5.6155498e-07 -0.0065628501 0 19172700 -0.0065628506 -0.0065628506 1.251111e-07 1.4187285e-07 7.8128716e-07 -5.4782671e-07 -0.0065628506 0 19172800 -0.0065628512 -0.0065628512 1.219039e-07 1.3831017e-07 7.6194985e-07 -5.3454831e-07 -0.0065628512 0 19172900 -0.0065628518 -0.0065628518 1.1875853e-07 1.3483796e-07 7.4313955e-07 -5.2170192e-07 -0.0065628518 0 19173000 -0.0065628523 -0.0065628523 1.1567461e-07 1.3145388e-07 7.248404e-07 -5.0927046e-07 -0.0065628523 0 19173100 -0.0065628529 -0.0065628529 1.1265165e-07 1.2815563e-07 7.0703702e-07 -4.972377e-07 -0.0065628529 0 19173200 -0.0065628534 -0.0065628534 1.0968914e-07 1.2494098e-07 6.8971455e-07 -4.8558809e-07 -0.0065628534 0 19173300 -0.0065628539 -0.0065628539 1.0678648e-07 1.2180771e-07 6.7285857e-07 -4.7430684e-07 -0.0065628539 0 19173400 -0.0065628544 -0.0065628544 1.0394303e-07 1.1875372e-07 6.5645517e-07 -4.6337981e-07 -0.0065628544 0 19173500 -0.0065628549 -0.0065628549 1.0115808e-07 1.1577689e-07 6.4049082e-07 -4.5279347e-07 -0.0065628549 0 19173600 -0.0065628554 -0.0065628554 9.8430919e-08 1.1287521e-07 6.2495249e-07 -4.4253494e-07 -0.0065628554 0 19173700 -0.0065628559 -0.0065628559 9.5760761e-08 1.1004667e-07 6.0982749e-07 -4.3259187e-07 -0.0065628559 0 19173800 -0.0065628563 -0.0065628563 9.3146819e-08 1.0728934e-07 5.9510361e-07 -4.229525e-07 -0.0065628563 0 19173900 -0.0065628568 -0.0065628568 9.0588255e-08 1.0460133e-07 5.8076897e-07 -4.1360553e-07 -0.0065628568 0 19174000 -0.0065628572 -0.0065628572 8.8084233e-08 1.019808e-07 5.668121e-07 -4.045402e-07 -0.0065628572 0 19174100 -0.0065628577 -0.0065628577 8.5633865e-08 9.9425932e-08 5.5322185e-07 -3.9574618e-07 -0.0065628577 0 19174200 -0.0065628581 -0.0065628581 8.3236279e-08 9.6934985e-08 5.3998746e-07 -3.8721361e-07 -0.0065628581 0 19174300 -0.0065628585 -0.0065628585 8.0890589e-08 9.4506266e-08 5.2709852e-07 -3.7893303e-07 -0.0065628585 0 19174400 -0.006562859 -0.006562859 7.8595874e-08 9.21381e-08 5.145449e-07 -3.7089538e-07 -0.006562859 0 19174500 -0.0065628594 -0.0065628594 7.6351227e-08 8.9828874e-08 5.0231682e-07 -3.6309202e-07 -0.0065628594 0 19174600 -0.0065628598 -0.0065628598 7.4155742e-08 8.7577001e-08 4.9040482e-07 -3.5551459e-07 -0.0065628598 0 19174700 -0.0065628602 -0.0065628602 7.200848e-08 8.5380951e-08 4.7879969e-07 -3.481552e-07 -0.0065628602 0 19174800 -0.0065628606 -0.0065628606 6.9908544e-08 8.3239235e-08 4.6749255e-07 -3.4100615e-07 -0.0065628606 0 19174900 -0.006562861 -0.006562861 6.7855004e-08 8.1150387e-08 4.5647478e-07 -3.3406016e-07 -0.006562861 0 19175000 -0.0065628614 -0.0065628614 6.5846936e-08 7.9112988e-08 4.4573803e-07 -3.2731021e-07 -0.0065628614 0 19175100 -0.0065628617 -0.0065628617 6.3883453e-08 7.7125673e-08 4.3527422e-07 -3.2074953e-07 -0.0065628617 0 19175200 -0.0065628621 -0.0065628621 6.1963641e-08 7.5187103e-08 4.250755e-07 -3.1437168e-07 -0.0065628621 0 19175300 -0.0065628625 -0.0065628625 6.0086591e-08 7.3295942e-08 4.1513429e-07 -3.0817046e-07 -0.0065628625 0 19175400 -0.0065628629 -0.0065628629 5.8251426e-08 7.1450953e-08 4.0544322e-07 -3.021399e-07 -0.0065628629 0 19175500 -0.0065628632 -0.0065628632 5.645726e-08 6.9650884e-08 3.9599516e-07 -2.9627426e-07 -0.0065628632 0 19175600 -0.0065628636 -0.0065628636 5.4703223e-08 6.7894547e-08 3.8678319e-07 -2.9056807e-07 -0.0065628636 0 19175700 -0.0065628639 -0.0065628639 5.2988454e-08 6.6180757e-08 3.7780064e-07 -2.8501603e-07 -0.0065628639 0 19175800 -0.0065628643 -0.0065628643 5.1312104e-08 6.450838e-08 3.6904099e-07 -2.7961306e-07 -0.0065628643 0 19175900 -0.0065628646 -0.0065628646 4.9673336e-08 6.2876318e-08 3.6049795e-07 -2.7435426e-07 -0.0065628646 0 19176000 -0.006562865 -0.006562865 4.8071316e-08 6.1283482e-08 3.5216544e-07 -2.6923497e-07 -0.006562865 0 19176100 -0.0065628653 -0.0065628653 4.6505247e-08 5.972885e-08 3.4403753e-07 -2.6425064e-07 -0.0065628653 0 19176200 -0.0065628656 -0.0065628656 4.4974315e-08 5.8211395e-08 3.361085e-07 -2.5939695e-07 -0.0065628656 0 19176300 -0.006562866 -0.006562866 4.3477729e-08 5.6730109e-08 3.2837278e-07 -2.546697e-07 -0.006562866 0 19176400 -0.0065628663 -0.0065628663 4.2014717e-08 5.5284043e-08 3.2082498e-07 -2.5006487e-07 -0.0065628663 0 19176500 -0.0065628666 -0.0065628666 4.0584534e-08 5.3872283e-08 3.1345989e-07 -2.4557857e-07 -0.0065628666 0 19176600 -0.0065628669 -0.0065628669 3.9186414e-08 5.2493895e-08 3.0627243e-07 -2.4120709e-07 -0.0065628669 0 19176700 -0.0065628672 -0.0065628672 3.7819633e-08 5.1148006e-08 2.992577e-07 -2.3694681e-07 -0.0065628672 0 19176800 -0.0065628675 -0.0065628675 3.648346e-08 4.9833745e-08 2.9241092e-07 -2.3279429e-07 -0.0065628675 0 19176900 -0.0065628679 -0.0065628679 3.5177204e-08 4.8550295e-08 2.8572749e-07 -2.2874618e-07 -0.0065628679 0 19177000 -0.0065628682 -0.0065628682 3.3900159e-08 4.7296834e-08 2.7920291e-07 -2.2479927e-07 -0.0065628682 0 19177100 -0.0065628685 -0.0065628685 3.2651663e-08 4.6072572e-08 2.7283285e-07 -2.2095043e-07 -0.0065628685 0 19177200 -0.0065628688 -0.0065628688 3.1431039e-08 4.4876751e-08 2.6661307e-07 -2.171967e-07 -0.0065628688 0 19177300 -0.0065628691 -0.0065628691 3.0237644e-08 4.3708618e-08 2.605395e-07 -2.1353519e-07 -0.0065628691 0 19177400 -0.0065628694 -0.0065628694 2.907084e-08 4.2567455e-08 2.5460818e-07 -2.0996311e-07 -0.0065628694 0 19177464 -0.0065628695 -0.0065628695 2.8337743e-08 4.1850926e-08 2.5088498e-07 -2.0772268e-07 -0.0065628695 0 Loop time of 43.7016 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656276150755 -0.00656286954006 -0.00656286954298 Force two-norm initial, final = 2.99918e-05 1.70938e-06 Force max component initial, final = 2.73432e-05 3.16667e-07 Final line search alpha, max atom move = 1 3.16667e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0939 | 1.0939 | 1.0939 | 0.0 | 2.50 Output | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.05 Modify | 0.031168 | 0.031168 | 0.031168 | 0.0 | 0.07 Other | | 3.226 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19177464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19177464 -0.0065595081 -0.0065595081 0.0044777955 -0.0032584307 0.0027181201 0.013973697 -0.0065595081 0 19177500 -0.0065595197 -0.0065595197 2.6321907e-05 -0.00063279409 9.1944441e-05 0.00061981537 -0.0065595197 0 19177600 -0.0065595267 -0.0065595267 4.7449969e-07 1.3934111e-06 4.5536323e-06 -4.5235443e-06 -0.0065595267 0 19177700 -0.0065595332 -0.0065595332 4.8000312e-07 2.467349e-06 3.5876212e-06 -4.6149608e-06 -0.0065595332 0 19177800 -0.0065595395 -0.0065595395 4.8528932e-07 2.4033063e-06 3.4856517e-06 -4.4330901e-06 -0.0065595395 0 19177900 -0.0065595453 -0.0065595453 4.8926522e-07 2.3384088e-06 3.3894627e-06 -4.2600758e-06 -0.0065595453 0 19178000 -0.0065595509 -0.0065595509 4.9204784e-07 2.2754256e-06 3.296271e-06 -4.0955531e-06 -0.0065595509 0 19178100 -0.0065595563 -0.0065595563 4.9374683e-07 2.2143083e-06 3.2059717e-06 -3.9390395e-06 -0.0065595563 0 19178200 -0.0065595613 -0.0065595613 4.9446326e-07 2.155002e-06 3.1184705e-06 -3.7900827e-06 -0.0065595613 0 19178300 -0.0065595661 -0.0065595661 4.9429028e-07 2.0974535e-06 3.033676e-06 -3.6482586e-06 -0.0065595661 0 19178400 -0.0065595707 -0.0065595707 4.9331373e-07 2.0416106e-06 2.9515001e-06 -3.5131695e-06 -0.0065595707 0 19178500 -0.006559575 -0.006559575 4.9161263e-07 1.9874226e-06 2.8718573e-06 -3.3844419e-06 -0.006559575 0 19178600 -0.0065595791 -0.0065595791 4.8925974e-07 1.93484e-06 2.794665e-06 -3.2617258e-06 -0.0065595791 0 19178700 -0.0065595831 -0.0065595831 4.8632202e-07 1.8838147e-06 2.7198434e-06 -3.144692e-06 -0.0065595831 0 19178800 -0.0065595868 -0.0065595868 4.8286105e-07 1.8342999e-06 2.6473151e-06 -3.0330318e-06 -0.0065595868 0 19178900 -0.0065595904 -0.0065595904 4.7893343e-07 1.7862499e-06 2.5770054e-06 -2.926455e-06 -0.0065595904 0 19179000 -0.0065595938 -0.0065595938 4.7459122e-07 1.7396205e-06 2.5088421e-06 -2.8246889e-06 -0.0065595938 0 19179100 -0.0065595971 -0.0065595971 4.6988217e-07 1.6943685e-06 2.4427553e-06 -2.7274772e-06 -0.0065595971 0 19179200 -0.0065596002 -0.0065596002 4.6485014e-07 1.6504519e-06 2.3786773e-06 -2.6345789e-06 -0.0065596002 0 19179300 -0.0065596032 -0.0065596032 4.5953534e-07 1.6078301e-06 2.316543e-06 -2.5457671e-06 -0.0065596032 0 19179400 -0.006559606 -0.006559606 4.5397465e-07 1.5664635e-06 2.256289e-06 -2.4608286e-06 -0.006559606 0 19179500 -0.0065596088 -0.0065596088 4.4820184e-07 1.5263137e-06 2.1978544e-06 -2.3795626e-06 -0.0065596088 0 19179600 -0.0065596114 -0.0065596114 4.4224781e-07 1.4873434e-06 2.1411801e-06 -2.30178e-06 -0.0065596114 0 19179700 -0.0065596139 -0.0065596139 4.361408e-07 1.4495162e-06 2.0862089e-06 -2.2273027e-06 -0.0065596139 0 19179800 -0.0065596163 -0.0065596163 4.2990666e-07 1.4127972e-06 2.0328858e-06 -2.155963e-06 -0.0065596163 0 19179900 -0.0065596185 -0.0065596185 4.2356891e-07 1.3771521e-06 1.9811573e-06 -2.0876027e-06 -0.0065596185 0 19180000 -0.0065596208 -0.0065596208 4.1714905e-07 1.3425478e-06 1.930972e-06 -2.0220727e-06 -0.0065596208 0 19180100 -0.0065596229 -0.0065596229 4.1066661e-07 1.3089523e-06 1.8822799e-06 -1.9592324e-06 -0.0065596229 0 19180200 -0.0065596249 -0.0065596249 4.0413938e-07 1.2763344e-06 1.8350329e-06 -1.8989492e-06 -0.0065596249 0 19180300 -0.0065596268 -0.0065596268 3.975835e-07 1.2446639e-06 1.7891844e-06 -1.8410978e-06 -0.0065596268 0 19180400 -0.0065596287 -0.0065596287 3.910136e-07 1.2139116e-06 1.7446893e-06 -1.7855601e-06 -0.0065596287 0 19180500 -0.0065596305 -0.0065596305 3.8444291e-07 1.1840489e-06 1.7015042e-06 -1.7322244e-06 -0.0065596305 0 19180600 -0.0065596323 -0.0065596323 3.7788342e-07 1.1550485e-06 1.6595871e-06 -1.6809853e-06 -0.0065596323 0 19180700 -0.0065596339 -0.0065596339 3.7134588e-07 1.1268836e-06 1.6188971e-06 -1.6317431e-06 -0.0065596339 0 19180800 -0.0065596356 -0.0065596356 3.6484e-07 1.0995285e-06 1.5793951e-06 -1.5844036e-06 -0.0065596356 0 19180900 -0.0065596371 -0.0065596371 3.5837445e-07 1.072958e-06 1.541043e-06 -1.5388776e-06 -0.0065596371 0 19181000 -0.0065596386 -0.0065596386 3.5195703e-07 1.0471478e-06 1.5038041e-06 -1.4950808e-06 -0.0065596386 0 19181100 -0.0065596401 -0.0065596401 3.4559464e-07 1.0220746e-06 1.4676429e-06 -1.4529336e-06 -0.0065596401 0 19181200 -0.0065596415 -0.0065596415 3.3929345e-07 9.9771549e-07 1.4325251e-06 -1.4123603e-06 -0.0065596415 0 19181300 -0.0065596428 -0.0065596428 3.3305888e-07 9.7404842e-07 1.3984176e-06 -1.3732894e-06 -0.0065596428 0 19181400 -0.0065596441 -0.0065596441 3.2689572e-07 9.5105203e-07 1.3652883e-06 -1.3356531e-06 -0.0065596441 0 19181500 -0.0065596454 -0.0065596454 3.2080814e-07 9.2870562e-07 1.3331061e-06 -1.2993873e-06 -0.0065596454 0 19181600 -0.0065596466 -0.0065596466 3.1479976e-07 9.0698914e-07 1.3018411e-06 -1.264431e-06 -0.0065596466 0 19181700 -0.0065596478 -0.0065596478 3.0887371e-07 8.8588319e-07 1.2714644e-06 -1.2307264e-06 -0.0065596478 0 19181800 -0.0065596489 -0.0065596489 3.0303267e-07 8.6536898e-07 1.2419479e-06 -1.1982189e-06 -0.0065596489 0 19181900 -0.00655965 -0.00655965 2.9727885e-07 8.4542828e-07 1.2132647e-06 -1.1668564e-06 -0.00655965 0 19182000 -0.0065596511 -0.0065596511 2.9161412e-07 8.2604349e-07 1.1853884e-06 -1.1365896e-06 -0.0065596511 0 19182100 -0.0065596521 -0.0065596521 2.8603997e-07 8.0719752e-07 1.1582939e-06 -1.1073715e-06 -0.0065596521 0 19182200 -0.0065596532 -0.0065596532 2.8055761e-07 7.8887387e-07 1.1319567e-06 -1.0791577e-06 -0.0065596532 0 19182300 -0.0065596541 -0.0065596541 2.751679e-07 7.7105651e-07 1.106353e-06 -1.0519058e-06 -0.0065596541 0 19182400 -0.0065596551 -0.0065596551 2.6987148e-07 7.5372998e-07 1.0814601e-06 -1.0255756e-06 -0.0065596551 0 19182500 -0.006559656 -0.006559656 2.6466875e-07 7.3687928e-07 1.0572558e-06 -1.0001289e-06 -0.006559656 0 19182600 -0.0065596569 -0.0065596569 2.5955986e-07 7.2048987e-07 1.0337188e-06 -9.7552913e-07 -0.0065596569 0 19182700 -0.0065596578 -0.0065596578 2.5454477e-07 7.0454772e-07 1.0108284e-06 -9.5174181e-07 -0.0065596578 0 19182800 -0.0065596586 -0.0065596586 2.496233e-07 6.8903919e-07 9.8856457e-07 -9.2873387e-07 -0.0065596586 0 19182900 -0.0065596595 -0.0065596595 2.4479506e-07 6.7395112e-07 9.6690801e-07 -9.0647393e-07 -0.0065596595 0 19183000 -0.0065596603 -0.0065596603 2.4005957e-07 6.5927076e-07 9.4584001e-07 -8.8493208e-07 -0.0065596603 0 19183100 -0.0065596611 -0.0065596611 2.3541616e-07 6.4498576e-07 9.2534251e-07 -8.6407979e-07 -0.0065596611 0 19183200 -0.0065596618 -0.0065596618 2.308641e-07 6.3108416e-07 9.0539802e-07 -8.4388987e-07 -0.0065596618 0 19183300 -0.0065596626 -0.0065596626 2.2640251e-07 6.1755439e-07 8.859896e-07 -8.2433644e-07 -0.0065596626 0 19183400 -0.0065596633 -0.0065596633 2.2203048e-07 6.0438525e-07 8.6710094e-07 -8.0539474e-07 -0.0065596633 0 19183500 -0.006559664 -0.006559664 2.1774696e-07 5.9156589e-07 8.4871617e-07 -7.8704119e-07 -0.006559664 0 19183600 -0.0065596647 -0.0065596647 2.1355084e-07 5.790858e-07 8.3082001e-07 -7.6925329e-07 -0.0065596647 0 19183700 -0.0065596654 -0.0065596654 2.09441e-07 5.6693482e-07 8.1339766e-07 -7.5200948e-07 -0.0065596654 0 19183800 -0.006559666 -0.006559666 2.054162e-07 5.5510311e-07 7.9643477e-07 -7.3528928e-07 -0.006559666 0 19183900 -0.0065596667 -0.0065596667 2.014752e-07 5.4358113e-07 7.799175e-07 -7.1907303e-07 -0.0065596667 0 19184000 -0.0065596673 -0.0065596673 1.976167e-07 5.3235966e-07 7.6383244e-07 -7.0334201e-07 -0.0065596673 0 19184100 -0.0065596679 -0.0065596679 1.9383939e-07 5.2142977e-07 7.4816663e-07 -6.8807823e-07 -0.0065596679 0 19184200 -0.0065596685 -0.0065596685 1.901419e-07 5.107828e-07 7.329075e-07 -6.7326459e-07 -0.0065596685 0 19184300 -0.0065596691 -0.0065596691 1.8652287e-07 5.0041038e-07 7.1804291e-07 -6.5888467e-07 -0.0065596691 0 19184400 -0.0065596697 -0.0065596697 1.829809e-07 4.9030439e-07 7.035611e-07 -6.4492278e-07 -0.0065596697 0 19184500 -0.0065596702 -0.0065596702 1.795146e-07 4.8045697e-07 6.894507e-07 -6.3136387e-07 -0.0065596702 0 19184600 -0.0065596708 -0.0065596708 1.7612257e-07 4.7086055e-07 6.7570072e-07 -6.1819357e-07 -0.0065596708 0 19184700 -0.0065596713 -0.0065596713 1.7280338e-07 4.6150774e-07 6.6230049e-07 -6.0539808e-07 -0.0065596713 0 19184800 -0.0065596718 -0.0065596718 1.6955562e-07 4.5239139e-07 6.4923968e-07 -5.9296423e-07 -0.0065596718 0 19184900 -0.0065596723 -0.0065596723 1.6637789e-07 4.4350463e-07 6.3650835e-07 -5.8087932e-07 -0.0065596723 0 19185000 -0.0065596728 -0.0065596728 1.6326876e-07 4.3484075e-07 6.240968e-07 -5.6913125e-07 -0.0065596728 0 19185100 -0.0065596733 -0.0065596733 1.6022687e-07 4.2639327e-07 6.119957e-07 -5.5770837e-07 -0.0065596733 0 19185200 -0.0065596738 -0.0065596738 1.5725079e-07 4.1815593e-07 6.0019597e-07 -5.4659954e-07 -0.0065596738 0 19185300 -0.0065596743 -0.0065596743 1.5433915e-07 4.1012263e-07 5.8868887e-07 -5.3579404e-07 -0.0065596743 0 19185400 -0.0065596748 -0.0065596748 1.514906e-07 4.0228749e-07 5.7746591e-07 -5.252816e-07 -0.0065596748 0 19185500 -0.0065596752 -0.0065596752 1.4870377e-07 3.9464482e-07 5.6651885e-07 -5.1505238e-07 -0.0065596752 0 19185600 -0.0065596757 -0.0065596757 1.4597732e-07 3.8718908e-07 5.5583975e-07 -5.0509687e-07 -0.0065596757 0 19185700 -0.0065596761 -0.0065596761 1.4330994e-07 3.7991492e-07 5.4542089e-07 -4.9540601e-07 -0.0065596761 0 19185800 -0.0065596765 -0.0065596765 1.4070031e-07 3.7281716e-07 5.352548e-07 -4.8597103e-07 -0.0065596765 0 19185900 -0.006559677 -0.006559677 1.3814715e-07 3.6589077e-07 5.2533426e-07 -4.7678357e-07 -0.006559677 0 19186000 -0.0065596774 -0.0065596774 1.3564922e-07 3.591309e-07 5.1565228e-07 -4.6783552e-07 -0.0065596774 0 19186100 -0.0065596778 -0.0065596778 1.3320523e-07 3.5253281e-07 5.0620206e-07 -4.5911916e-07 -0.0065596778 0 19186200 -0.0065596782 -0.0065596782 1.3081399e-07 3.4609193e-07 4.9697704e-07 -4.50627e-07 -0.0065596782 0 19186300 -0.0065596786 -0.0065596786 1.2847428e-07 3.3980386e-07 4.8797084e-07 -4.4235185e-07 -0.0065596786 0 19186400 -0.006559679 -0.006559679 1.261849e-07 3.3366426e-07 4.7917729e-07 -4.3428684e-07 -0.006559679 0 19186500 -0.0065596793 -0.0065596793 1.2394473e-07 3.2766903e-07 4.7059045e-07 -4.2642529e-07 -0.0065596793 0 19186600 -0.0065596797 -0.0065596797 1.2175259e-07 3.2181409e-07 4.6220449e-07 -4.1876082e-07 -0.0065596797 0 19186700 -0.0065596801 -0.0065596801 1.1960738e-07 3.1609555e-07 4.5401383e-07 -4.1128726e-07 -0.0065596801 0 19186800 -0.0065596804 -0.0065596804 1.1750799e-07 3.1050963e-07 4.4601302e-07 -4.0399868e-07 -0.0065596804 0 19186900 -0.0065596808 -0.0065596808 1.1545335e-07 3.0505264e-07 4.3819678e-07 -3.9688936e-07 -0.0065596808 0 19187000 -0.0065596811 -0.0065596811 1.1344242e-07 2.9972104e-07 4.3056002e-07 -3.899538e-07 -0.0065596811 0 19187100 -0.0065596815 -0.0065596815 1.1147415e-07 2.9451135e-07 4.2309778e-07 -3.831867e-07 -0.0065596815 0 19187200 -0.0065596818 -0.0065596818 1.0954754e-07 2.8942027e-07 4.1580528e-07 -3.7658291e-07 -0.0065596818 0 19187300 -0.0065596822 -0.0065596822 1.0766161e-07 2.8444452e-07 4.0867785e-07 -3.7013754e-07 -0.0065596822 0 19187400 -0.0065596825 -0.0065596825 1.0581539e-07 2.7958097e-07 4.0171099e-07 -3.6384581e-07 -0.0065596825 0 19187464 -0.0065596827 -0.0065596827 1.046542e-07 2.7652577e-07 3.9733444e-07 -3.5989763e-07 -0.0065596827 0 Loop time of 43.7646 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065595081458 -0.0065596826945 -0.00655968269772 Force two-norm initial, final = 3.95044e-05 1.79466e-06 Force max component initial, final = 3.68994e-05 3.52021e-07 Final line search alpha, max atom move = 1 3.52021e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0015 | 1.0015 | 1.0015 | 0.0 | 2.29 Output | 0.0035474 | 0.0035474 | 0.0035474 | 0.0 | 0.01 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.26 Other | | 3.182 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19187464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19187464 -0.0065619242 -0.0065619242 -0.0030580006 -0.00047685853 0.0010048094 -0.0097019528 -0.0065619242 0 19187500 -0.006561929 -0.006561929 -1.8344809e-05 0.00010473014 0.00027848208 -0.00043824665 -0.006561929 0 19187600 -0.0065619315 -0.0065619315 -9.3154262e-07 -1.5708375e-06 -1.4089966e-06 1.8520624e-07 -0.0065619315 0 19187700 -0.0065619337 -0.0065619337 -8.978248e-07 -1.3913192e-06 -1.6939945e-06 3.9183929e-07 -0.0065619337 0 19187800 -0.0065619359 -0.0065619359 -8.6568463e-07 -1.3509681e-06 -1.6467967e-06 4.0071093e-07 -0.0065619359 0 19187900 -0.0065619379 -0.0065619379 -8.349562e-07 -1.3124913e-06 -1.6003992e-06 4.0802196e-07 -0.0065619379 0 19188000 -0.0065619399 -0.0065619399 -8.0556806e-07 -1.2752383e-06 -1.5554465e-06 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-0.0065619827 -0.0065619827 -8.5009002e-08 -1.4782548e-07 -1.8208751e-07 7.4885981e-08 -0.0065619827 0 19197100 -0.0065619829 -0.0065619829 -8.3655633e-08 -1.4514417e-07 -1.7878836e-07 7.2965624e-08 -0.0065619829 0 19197200 -0.006561983 -0.006561983 -8.2337867e-08 -1.4253144e-07 -1.7557336e-07 7.1091208e-08 -0.006561983 0 19197300 -0.0065619832 -0.0065619832 -8.1054611e-08 -1.3998537e-07 -1.7244015e-07 6.9261679e-08 -0.0065619832 0 19197400 -0.0065619833 -0.0065619833 -7.9804826e-08 -1.3750405e-07 -1.6938642e-07 6.7475991e-08 -0.0065619833 0 19197464 -0.0065619834 -0.0065619834 -7.9022067e-08 -1.3594916e-07 -1.6747272e-07 6.6355682e-08 -0.0065619834 0 Loop time of 43.7575 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656192422451 -0.00656198338813 -0.00656198338952 Force two-norm initial, final = 2.62813e-05 1.17695e-06 Force max component initial, final = 2.56266e-05 1.87943e-07 Final line search alpha, max atom move = 1 1.87943e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.934 | 38.934 | 38.934 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2038 | 1.2038 | 1.2038 | 0.0 | 2.75 Output | 0.0034525 | 0.0034525 | 0.0034525 | 0.0 | 0.01 Modify | 0.063923 | 0.063923 | 0.063923 | 0.0 | 0.15 Other | | 3.552 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19197464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19197464 -0.0065590432 -0.0065590432 0.0039016518 -0.0042571035 0.0028933446 0.013068714 -0.0065590432 0 19197500 -0.0065590537 -0.0065590537 2.3160412e-05 -0.00068899319 0.00016503873 0.0005934357 -0.0065590537 0 19197600 -0.0065590587 -0.0065590587 5.6176767e-07 2.3031194e-06 3.0276012e-06 -3.6454176e-06 -0.0065590587 0 19197700 -0.0065590634 -0.0065590634 5.6085573e-07 3.508525e-06 1.919677e-06 -3.7456348e-06 -0.0065590634 0 19197800 -0.0065590678 -0.0065590678 5.6001705e-07 3.4115923e-06 1.8642778e-06 -3.5958188e-06 -0.0065590678 0 19197900 -0.006559072 -0.006559072 5.5827261e-07 3.3145156e-06 1.8136124e-06 -3.4533102e-06 -0.006559072 0 19198000 -0.006559076 -0.006559076 5.5571219e-07 3.2205055e-06 1.7644221e-06 -3.3177911e-06 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-0.0065591576 1.1879653e-07 4.386994e-07 2.4974438e-07 -3.320542e-07 -0.0065591576 0 19206400 -0.0065591578 -0.0065591578 1.1657789e-07 4.3042632e-07 2.4507057e-07 -3.2576322e-07 -0.0065591578 0 19206500 -0.006559158 -0.006559158 1.1441009e-07 4.2235698e-07 2.4051069e-07 -3.196374e-07 -0.006559158 0 19206600 -0.0065591582 -0.0065591582 1.1229185e-07 4.144855e-07 2.360615e-07 -3.1367146e-07 -0.0065591582 0 19206700 -0.0065591584 -0.0065591584 1.1022194e-07 4.0680623e-07 2.3171986e-07 -3.0786027e-07 -0.0065591584 0 19206800 -0.0065591586 -0.0065591586 1.0819917e-07 3.9931366e-07 2.2748274e-07 -3.0219891e-07 -0.0065591586 0 19206900 -0.0065591588 -0.0065591588 1.0622235e-07 3.9200249e-07 2.233472e-07 -2.9668263e-07 -0.0065591588 0 19207000 -0.006559159 -0.006559159 1.0429035e-07 3.8486755e-07 2.1931037e-07 -2.9130688e-07 -0.006559159 0 19207100 -0.0065591592 -0.0065591592 1.0240204e-07 3.7790385e-07 2.153695e-07 -2.8606724e-07 -0.0065591592 0 19207200 -0.0065591594 -0.0065591594 1.005563e-07 3.7110653e-07 2.1152189e-07 -2.8095951e-07 -0.0065591594 0 19207300 -0.0065591595 -0.0065591595 9.8752107e-08 3.6447093e-07 2.0776495e-07 -2.7597957e-07 -0.0065591595 0 19207400 -0.0065591597 -0.0065591597 9.6988394e-08 3.5799249e-07 2.0409617e-07 -2.7112348e-07 -0.0065591597 0 19207464 -0.0065591598 -0.0065591598 9.5880387e-08 3.5392673e-07 2.0179327e-07 -2.6807884e-07 -0.0065591598 0 Loop time of 43.7777 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655904316498 -0.00655915983416 -0.0065591598359 Force two-norm initial, final = 3.7804e-05 1.3217e-06 Force max component initial, final = 3.45125e-05 2.56285e-07 Final line search alpha, max atom move = 1 2.56285e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.489 | 39.489 | 39.489 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9026 | 0.9026 | 0.9026 | 0.0 | 2.06 Output | 0.003443 | 0.003443 | 0.003443 | 0.0 | 0.01 Modify | 0.031389 | 0.031389 | 0.031389 | 0.0 | 0.07 Other | | 3.352 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19207464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19207464 -0.0065561519 -0.0065561519 0.0040359943 -0.0038596281 0.0028946664 0.013072945 -0.0065561519 0 19207500 -0.0065561629 -0.0065561629 2.4215729e-05 -0.00065136484 0.00014568307 0.00057832895 -0.0065561629 0 19207600 -0.0065561699 -0.0065561699 7.7210294e-07 4.793992e-06 2.7686027e-06 -5.2462859e-06 -0.0065561699 0 19207700 -0.0065561765 -0.0065561765 7.7005791e-07 5.8398755e-06 1.7376813e-06 -5.2673831e-06 -0.0065561765 0 19207800 -0.0065561827 -0.0065561827 7.6760662e-07 5.6758076e-06 1.6897304e-06 -5.0627182e-06 -0.0065561827 0 19207900 -0.0065561886 -0.0065561886 7.6404794e-07 5.5142093e-06 1.6460292e-06 -4.8680947e-06 -0.0065561886 0 19208000 -0.0065561943 -0.0065561943 7.5949837e-07 5.3579673e-06 1.6035251e-06 -4.6829973e-06 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-6.5492842e-07 -0.006556318 0 19215400 -0.0065563185 -0.0065563185 2.0792492e-07 9.5985151e-07 3.0677116e-07 -6.4284792e-07 -0.0065563185 0 19215500 -0.006556319 -0.006556319 2.0439838e-07 9.4286414e-07 3.0142013e-07 -6.3108915e-07 -0.006556319 0 19215600 -0.0065563195 -0.0065563195 2.0095246e-07 9.2629882e-07 2.9619989e-07 -6.1964134e-07 -0.0065563195 0 19215700 -0.0065563199 -0.0065563199 1.9758518e-07 9.1014309e-07 2.9110667e-07 -6.0849421e-07 -0.0065563199 0 19215800 -0.0065563204 -0.0065563204 1.9429463e-07 8.9438489e-07 2.8613684e-07 -5.9763783e-07 -0.0065563204 0 19215900 -0.0065563208 -0.0065563208 1.9107889e-07 8.7901254e-07 2.8128684e-07 -5.8706271e-07 -0.0065563208 0 19216000 -0.0065563213 -0.0065563213 1.8793611e-07 8.6401475e-07 2.7655326e-07 -5.7675967e-07 -0.0065563213 0 19216100 -0.0065563217 -0.0065563217 1.848645e-07 8.4938062e-07 2.7193281e-07 -5.6671993e-07 -0.0065563217 0 19216200 -0.0065563221 -0.0065563221 1.8186225e-07 8.3509953e-07 2.6742222e-07 -5.56935e-07 -0.0065563221 0 19216300 -0.0065563225 -0.0065563225 1.7892765e-07 8.211613e-07 2.6301841e-07 -5.4739677e-07 -0.0065563225 0 19216400 -0.0065563229 -0.0065563229 1.76059e-07 8.0755602e-07 2.5871836e-07 -5.3809737e-07 -0.0065563229 0 19216500 -0.0065563233 -0.0065563233 1.7325465e-07 7.9427408e-07 2.5451915e-07 -5.2902927e-07 -0.0065563233 0 19216600 -0.0065563237 -0.0065563237 1.7051298e-07 7.813062e-07 2.5041792e-07 -5.2018519e-07 -0.0065563237 0 19216700 -0.0065563241 -0.0065563241 1.6783239e-07 7.6864342e-07 2.4641194e-07 -5.1155817e-07 -0.0065563241 0 19216800 -0.0065563245 -0.0065563245 1.6521137e-07 7.5627702e-07 2.4249854e-07 -5.0314146e-07 -0.0065563245 0 19216900 -0.0065563249 -0.0065563249 1.6264841e-07 7.4419861e-07 2.3867515e-07 -4.9492853e-07 -0.0065563249 0 19217000 -0.0065563252 -0.0065563252 1.6014203e-07 7.324e-07 2.3493925e-07 -4.8691317e-07 -0.0065563252 0 19217100 -0.0065563256 -0.0065563256 1.576908e-07 7.2087331e-07 2.3128843e-07 -4.7908935e-07 -0.0065563256 0 19217200 -0.006556326 -0.006556326 1.5529332e-07 7.0961089e-07 2.2772032e-07 -4.7145124e-07 -0.006556326 0 19217300 -0.0065563263 -0.0065563263 1.5294824e-07 6.9860533e-07 2.2423265e-07 -4.6399326e-07 -0.0065563263 0 19217400 -0.0065563267 -0.0065563267 1.5065423e-07 6.8784946e-07 2.2082322e-07 -4.5670998e-07 -0.0065563267 0 19217464 -0.0065563269 -0.0065563269 1.4921226e-07 6.8109351e-07 2.1868124e-07 -4.5213796e-07 -0.0065563269 0 Loop time of 43.8691 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065561519256 -0.00655632688307 -0.00655632688649 Force two-norm initial, final = 3.78054e-05 1.84893e-06 Force max component initial, final = 3.45324e-05 4.54258e-07 Final line search alpha, max atom move = 1 4.54258e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.86 | 39.86 | 39.86 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.33 Output | 0.023908 | 0.023908 | 0.023908 | 0.0 | 0.05 Modify | 0.047474 | 0.047474 | 0.047474 | 0.0 | 0.11 Other | | 2.917 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19217464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19217464 -0.0065534462 -0.0065534462 0.0039281345 -0.0033204726 0.0023800017 0.012724874 -0.0065534462 0 19217500 -0.0065534563 -0.0065534563 2.3868491e-05 -0.00057518224 8.8267479e-05 0.00055852023 -0.0065534563 0 19217600 -0.0065534631 -0.0065534631 9.480953e-07 6.1928959e-06 2.1332443e-06 -5.4818543e-06 -0.0065534631 0 19217700 -0.0065534695 -0.0065534695 9.3900053e-07 7.0103602e-06 1.2957055e-06 -5.4890641e-06 -0.0065534695 0 19217800 -0.0065534756 -0.0065534756 9.2964014e-07 6.8140583e-06 1.2613237e-06 -5.2864616e-06 -0.0065534756 0 19217900 -0.0065534813 -0.0065534813 9.1953904e-07 6.6219213e-06 1.2302598e-06 -5.0935639e-06 -0.0065534813 0 19218000 -0.0065534868 -0.0065534868 9.0879345e-07 6.4362618e-06 1.1999832e-06 -4.9098646e-06 -0.0065534868 0 19218100 -0.0065534921 -0.0065534921 8.9749107e-07 6.2568448e-06 1.1704751e-06 -4.7348467e-06 -0.0065534921 0 19218200 -0.0065534971 -0.0065534971 8.8571187e-07 6.0834384e-06 1.1417231e-06 -4.5680259e-06 -0.0065534971 0 19218300 -0.0065535018 -0.0065535018 8.7352865e-07 5.9158198e-06 1.1137142e-06 -4.4089481e-06 -0.0065535018 0 19218400 -0.0065535064 -0.0065535064 8.6100766e-07 5.7537753e-06 1.0864352e-06 -4.2571875e-06 -0.0065535064 0 19218500 -0.0065535107 -0.0065535107 8.4820911e-07 5.5970997e-06 1.059872e-06 -4.1123444e-06 -0.0065535107 0 19218600 -0.0065535148 -0.0065535148 8.3518764e-07 5.4455961e-06 1.0340106e-06 -3.9740438e-06 -0.0065535148 0 19218700 -0.0065535188 -0.0065535188 8.2199279e-07 5.2990754e-06 1.0088366e-06 -3.8419336e-06 -0.0065535188 0 19218800 -0.0065535226 -0.0065535226 8.0866942e-07 5.1573559e-06 9.8433543e-07 -3.715683e-06 -0.0065535226 0 19218900 -0.0065535262 -0.0065535262 7.9525808e-07 5.0202632e-06 9.6049237e-07 -3.5949813e-06 -0.0065535262 0 19219000 -0.0065535297 -0.0065535297 7.8179535e-07 4.8876297e-06 9.3729268e-07 -3.4795363e-06 -0.0065535297 0 19219100 -0.006553533 -0.006553533 7.6831422e-07 4.7592945e-06 9.1472157e-07 -3.3690734e-06 -0.006553533 0 19219200 -0.0065535362 -0.0065535362 7.548443e-07 4.6351028e-06 8.9276429e-07 -3.2633342e-06 -0.0065535362 0 19219300 -0.0065535393 -0.0065535393 7.4141218e-07 4.514906e-06 8.714061e-07 -3.1620755e-06 -0.0065535393 0 19219400 -0.0065535422 -0.0065535422 7.2804164e-07 4.3985611e-06 8.5063239e-07 -3.0650686e-06 -0.0065535422 0 19219500 -0.006553545 -0.006553545 7.1475389e-07 4.2859308e-06 8.3042865e-07 -2.9720978e-06 -0.006553545 0 19219600 -0.0065535478 -0.0065535478 7.0156781e-07 4.1768831e-06 8.1078051e-07 -2.8829602e-06 -0.0065535478 0 19219700 -0.0065535504 -0.0065535504 6.885001e-07 4.0712909e-06 7.9167375e-07 -2.7974643e-06 -0.0065535504 0 19219800 -0.0065535529 -0.0065535529 6.7556553e-07 3.9690321e-06 7.7309435e-07 -2.7154298e-06 -0.0065535529 0 19219900 -0.0065535553 -0.0065535553 6.6277704e-07 3.8699892e-06 7.550285e-07 -2.6366866e-06 -0.0065535553 0 19220000 -0.0065535577 -0.0065535577 6.5014594e-07 3.7740492e-06 7.3746259e-07 -2.561074e-06 -0.0065535577 0 19220100 -0.00655356 -0.00655356 6.3768204e-07 3.6811036e-06 7.2038321e-07 -2.4884407e-06 -0.00655356 0 19220200 -0.0065535621 -0.0065535621 6.2539379e-07 3.5910476e-06 7.0377723e-07 -2.4186435e-06 -0.0065535621 0 19220300 -0.0065535643 -0.0065535643 6.1328838e-07 3.5037806e-06 6.8763174e-07 -2.3515472e-06 -0.0065535643 0 19220400 -0.0065535663 -0.0065535663 6.0137189e-07 3.4192059e-06 6.719341e-07 -2.2870243e-06 -0.0065535663 0 19220500 -0.0065535683 -0.0065535683 5.8964934e-07 3.3372302e-06 6.5667188e-07 -2.224954e-06 -0.0065535683 0 19220600 -0.0065535702 -0.0065535702 5.7812484e-07 3.2577637e-06 6.4183298e-07 -2.1652222e-06 -0.0065535702 0 19220700 -0.006553572 -0.006553572 5.6680162e-07 3.1807202e-06 6.2740551e-07 -2.1077208e-06 -0.006553572 0 19220800 -0.0065535738 -0.0065535738 5.5568217e-07 3.1060164e-06 6.1337787e-07 -2.0523478e-06 -0.0065535738 0 19220900 -0.0065535756 -0.0065535756 5.4476826e-07 3.0335723e-06 5.9973872e-07 -1.9990062e-06 -0.0065535756 0 19221000 -0.0065535773 -0.0065535773 5.3406106e-07 2.9633108e-06 5.8647701e-07 -1.9476046e-06 -0.0065535773 0 19221100 -0.0065535789 -0.0065535789 5.2356113e-07 2.8951576e-06 5.7358191e-07 -1.8980561e-06 -0.0065535789 0 19221200 -0.0065535805 -0.0065535805 5.1326857e-07 2.8290412e-06 5.610429e-07 -1.8502784e-06 -0.0065535805 0 19221300 -0.006553582 -0.006553582 5.0318297e-07 2.7648927e-06 5.4884969e-07 -1.8041935e-06 -0.006553582 0 19221400 -0.0065535835 -0.0065535835 4.9330355e-07 2.7026457e-06 5.369923e-07 -1.7597274e-06 -0.0065535835 0 19221500 -0.006553585 -0.006553585 4.8362916e-07 2.6422364e-06 5.2546095e-07 -1.7168098e-06 -0.006553585 0 19221600 -0.0065535864 -0.0065535864 4.7415829e-07 2.583603e-06 5.1424616e-07 -1.6753742e-06 -0.0065535864 0 19221700 -0.0065535878 -0.0065535878 4.6488918e-07 2.5266861e-06 5.0333868e-07 -1.6353573e-06 -0.0065535878 0 19221800 -0.0065535891 -0.0065535891 4.5581979e-07 2.4714286e-06 4.9272954e-07 -1.5966988e-06 -0.0065535891 0 19221900 -0.0065535905 -0.0065535905 4.4694787e-07 2.4177753e-06 4.8240996e-07 -1.5593417e-06 -0.0065535905 0 19222000 -0.0065535917 -0.0065535917 4.3827096e-07 2.3656731e-06 4.7237146e-07 -1.5232317e-06 -0.0065535917 0 19222100 -0.006553593 -0.006553593 4.2978644e-07 2.3150706e-06 4.6260575e-07 -1.488317e-06 -0.006553593 0 19222200 -0.0065535942 -0.0065535942 4.2149152e-07 2.2659184e-06 4.5310481e-07 -1.4545487e-06 -0.0065535942 0 19222300 -0.0065535954 -0.0065535954 4.1338332e-07 2.2181689e-06 4.4386081e-07 -1.4218798e-06 -0.0065535954 0 19222400 -0.0065535965 -0.0065535965 4.0545882e-07 2.1717762e-06 4.3486618e-07 -1.3902659e-06 -0.0065535965 0 19222500 -0.0065535977 -0.0065535977 3.9771494e-07 2.1266959e-06 4.2611356e-07 -1.3596647e-06 -0.0065535977 0 19222600 -0.0065535988 -0.0065535988 3.9014851e-07 2.0828853e-06 4.1759576e-07 -1.3300356e-06 -0.0065535988 0 19222700 -0.0065535999 -0.0065535999 3.8275629e-07 2.0403032e-06 4.0930586e-07 -1.3013402e-06 -0.0065535999 0 19222800 -0.0065536009 -0.0065536009 3.7553501e-07 1.9989098e-06 4.0123709e-07 -1.2735419e-06 -0.0065536009 0 19222900 -0.006553602 -0.006553602 3.6848136e-07 1.9586667e-06 3.9338292e-07 -1.2466055e-06 -0.006553602 0 19223000 -0.006553603 -0.006553603 3.6159203e-07 1.9195369e-06 3.85737e-07 -1.2204979e-06 -0.006553603 0 19223100 -0.006553604 -0.006553604 3.5486367e-07 1.8814848e-06 3.7829316e-07 -1.1951869e-06 -0.006553604 0 19223200 -0.0065536049 -0.0065536049 3.4829293e-07 1.8444758e-06 3.7104542e-07 -1.1706424e-06 -0.0065536049 0 19223300 -0.0065536059 -0.0065536059 3.4187647e-07 1.8084766e-06 3.6398798e-07 -1.1468352e-06 -0.0065536059 0 19223400 -0.0065536068 -0.0065536068 3.3561095e-07 1.7734552e-06 3.5711519e-07 -1.1237375e-06 -0.0065536068 0 19223500 -0.0065536077 -0.0065536077 3.2949309e-07 1.7393806e-06 3.5042162e-07 -1.101323e-06 -0.0065536077 0 19223600 -0.0065536086 -0.0065536086 3.2351957e-07 1.7062229e-06 3.4390196e-07 -1.0795661e-06 -0.0065536086 0 19223700 -0.0065536095 -0.0065536095 3.1768714e-07 1.6739531e-06 3.3755109e-07 -1.0584428e-06 -0.0065536095 0 19223800 -0.0065536104 -0.0065536104 3.1199256e-07 1.6425435e-06 3.3136402e-07 -1.0379298e-06 -0.0065536104 0 19223900 -0.0065536112 -0.0065536112 3.0643265e-07 1.611967e-06 3.2533593e-07 -1.018005e-06 -0.0065536112 0 19224000 -0.0065536121 -0.0065536121 3.0100426e-07 1.5821977e-06 3.1946215e-07 -9.9864704e-07 -0.0065536121 0 19224100 -0.0065536129 -0.0065536129 2.9570428e-07 1.5532104e-06 3.1373813e-07 -9.7983575e-07 -0.0065536129 0 19224200 -0.0065536137 -0.0065536137 2.9052963e-07 1.524981e-06 3.0815949e-07 -9.6155162e-07 -0.0065536137 0 19224300 -0.0065536145 -0.0065536145 2.854773e-07 1.497486e-06 3.0272196e-07 -9.4377602e-07 -0.0065536145 0 19224400 -0.0065536152 -0.0065536152 2.8054432e-07 1.4707027e-06 2.9742139e-07 -9.264911e-07 -0.0065536152 0 19224500 -0.006553616 -0.006553616 2.7572778e-07 1.4446093e-06 2.9225381e-07 -9.0967973e-07 -0.006553616 0 19224600 -0.0065536167 -0.0065536167 2.7102481e-07 1.4191846e-06 2.8721532e-07 -8.9332552e-07 -0.0065536167 0 19224700 -0.0065536175 -0.0065536175 2.6643259e-07 1.3944084e-06 2.8230216e-07 -8.7741273e-07 -0.0065536175 0 19224800 -0.0065536182 -0.0065536182 2.6194839e-07 1.3702607e-06 2.7751069e-07 -8.6192626e-07 -0.0065536182 0 19224900 -0.0065536189 -0.0065536189 2.5756948e-07 1.3467227e-06 2.7283737e-07 -8.468516e-07 -0.0065536189 0 19225000 -0.0065536196 -0.0065536196 2.5329321e-07 1.3237758e-06 2.6827879e-07 -8.321749e-07 -0.0065536196 0 19225100 -0.0065536203 -0.0065536203 2.4911701e-07 1.3014022e-06 2.6383162e-07 -8.1788277e-07 -0.0065536203 0 19225200 -0.0065536209 -0.0065536209 2.4503832e-07 1.2795848e-06 2.5949264e-07 -8.0396243e-07 -0.0065536209 0 19225300 -0.0065536216 -0.0065536216 2.4105468e-07 1.2583068e-06 2.5525875e-07 -7.9040154e-07 -0.0065536216 0 19225400 -0.0065536223 -0.0065536223 2.3716364e-07 1.2375523e-06 2.5112692e-07 -7.7718828e-07 -0.0065536223 0 19225500 -0.0065536229 -0.0065536229 2.3336284e-07 1.2173056e-06 2.4709423e-07 -7.6431127e-07 -0.0065536229 0 19225600 -0.0065536235 -0.0065536235 2.2964997e-07 1.1975517e-06 2.4315783e-07 -7.5175961e-07 -0.0065536235 0 19225700 -0.0065536242 -0.0065536242 2.2602275e-07 1.1782761e-06 2.3931499e-07 -7.3952278e-07 -0.0065536242 0 19225800 -0.0065536248 -0.0065536248 2.22479e-07 1.1594646e-06 2.3556304e-07 -7.2759065e-07 -0.0065536248 0 19225900 -0.0065536254 -0.0065536254 2.1901653e-07 1.1411037e-06 2.3189938e-07 -7.1595355e-07 -0.0065536254 0 19226000 -0.006553626 -0.006553626 2.1563325e-07 1.1231803e-06 2.2832154e-07 -7.0460208e-07 -0.006553626 0 19226100 -0.0065536266 -0.0065536266 2.1232711e-07 1.1056815e-06 2.2482707e-07 -6.9352726e-07 -0.0065536266 0 19226200 -0.0065536272 -0.0065536272 2.090961e-07 1.0885951e-06 2.2141362e-07 -6.8272042e-07 -0.0065536272 0 19226300 -0.0065536277 -0.0065536277 2.0593828e-07 1.0719091e-06 2.1807892e-07 -6.7217321e-07 -0.0065536277 0 19226400 -0.0065536283 -0.0065536283 2.0285173e-07 1.055612e-06 2.1482078e-07 -6.618776e-07 -0.0065536283 0 19226500 -0.0065536289 -0.0065536289 1.9983462e-07 1.0396927e-06 2.1163702e-07 -6.5182585e-07 -0.0065536289 0 19226600 -0.0065536294 -0.0065536294 1.9688512e-07 1.0241403e-06 2.0852559e-07 -6.4201049e-07 -0.0065536294 0 19226700 -0.0065536299 -0.0065536299 1.9400148e-07 1.0089443e-06 2.0548448e-07 -6.3242437e-07 -0.0065536299 0 19226800 -0.0065536305 -0.0065536305 1.9118199e-07 9.9409474e-07 2.0251174e-07 -6.2306051e-07 -0.0065536305 0 19226900 -0.006553631 -0.006553631 1.8842497e-07 9.795817e-07 1.9960547e-07 -6.1391226e-07 -0.006553631 0 19227000 -0.0065536315 -0.0065536315 1.857288e-07 9.6539572e-07 1.9676385e-07 -6.0497317e-07 -0.0065536315 0 19227100 -0.006553632 -0.006553632 1.8309189e-07 9.5152762e-07 1.9398509e-07 -5.9623703e-07 -0.006553632 0 19227200 -0.0065536325 -0.0065536325 1.8051272e-07 9.3796851e-07 1.9126747e-07 -5.8769783e-07 -0.0065536325 0 19227300 -0.006553633 -0.006553633 1.7798976e-07 9.2470977e-07 1.8860934e-07 -5.7934983e-07 -0.006553633 0 19227400 -0.0065536335 -0.0065536335 1.7552158e-07 9.1174306e-07 1.8600907e-07 -5.7118739e-07 -0.0065536335 0 19227464 -0.0065536338 -0.0065536338 1.7397002e-07 9.0359387e-07 1.8437452e-07 -5.6605834e-07 -0.0065536338 0 Loop time of 43.9227 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655344623838 -0.0065536338369 -0.00655363384176 Force two-norm initial, final = 3.63146e-05 2.20378e-06 Force max component initial, final = 3.36221e-05 5.53692e-07 Final line search alpha, max atom move = 1 5.53692e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.652 | 39.652 | 39.652 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.079 | 1.079 | 1.079 | 0.0 | 2.46 Output | 0.040284 | 0.040284 | 0.040284 | 0.0 | 0.09 Modify | 0.051707 | 0.051707 | 0.051707 | 0.0 | 0.12 Other | | 3.099 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19227464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19227464 -0.0065513015 -0.0065513015 0.0032072909 -0.0031762665 0.0019042971 0.010893842 -0.0065513015 0 19227500 -0.0065513092 -0.0065513092 1.9852524e-05 -0.00050563452 8.1485458e-05 0.00048370664 -0.0065513092 0 19227600 -0.0065513146 -0.0065513146 1.02879e-06 6.3398029e-06 1.6246062e-06 -4.8780392e-06 -0.0065513146 0 19227700 -0.0065513197 -0.0065513197 1.0129992e-06 7.0374795e-06 8.8619237e-07 -4.8846742e-06 -0.0065513197 0 19227800 -0.0065513246 -0.0065513246 9.9724272e-07 6.8441722e-06 8.6311705e-07 -4.7155611e-06 -0.0065513246 0 19227900 -0.0065513293 -0.0065513293 9.8124364e-07 6.6551947e-06 8.4276934e-07 -4.5542331e-06 -0.0065513293 0 19228000 -0.0065513337 -0.0065513337 9.6506169e-07 6.4725661e-06 8.2290355e-07 -4.4002846e-06 -0.0065513337 0 19228100 -0.006551338 -0.006551338 9.4875039e-07 6.2960558e-06 8.0350912e-07 -4.2533138e-06 -0.006551338 0 19228200 -0.006551342 -0.006551342 9.3235797e-07 6.1254363e-06 7.845811e-07 -4.1129434e-06 -0.006551342 0 19228300 -0.0065513459 -0.0065513459 9.1592785e-07 5.9604891e-06 7.6611394e-07 -3.9788195e-06 -0.0065513459 0 19228400 -0.0065513497 -0.0065513497 8.9949905e-07 5.801005e-06 7.4810155e-07 -3.8506094e-06 -0.0065513497 0 19228500 -0.0065513532 -0.0065513532 8.8310655e-07 5.6467829e-06 7.3053734e-07 -3.7280006e-06 -0.0065513532 0 19228600 -0.0065513567 -0.0065513567 8.6678161e-07 5.4976297e-06 7.134143e-07 -3.6106992e-06 -0.0065513567 0 19228700 -0.00655136 -0.00655136 8.505521e-07 5.3533601e-06 6.9672509e-07 -3.4984289e-06 -0.00655136 0 19228800 -0.0065513631 -0.0065513631 8.344428e-07 5.2137963e-06 6.8046206e-07 -3.3909299e-06 -0.0065513631 0 19228900 -0.0065513662 -0.0065513662 8.1847564e-07 5.0787671e-06 6.6461731e-07 -3.2879575e-06 -0.0065513662 0 19229000 -0.0065513691 -0.0065513691 8.0266998e-07 4.9481086e-06 6.4918278e-07 -3.1892814e-06 -0.0065513691 0 19229056 -0.0065513707 -0.0065513707 7.9405195e-07 4.878052e-06 6.4086567e-07 -3.1367618e-06 -0.0065513707 0 Loop time of 7.01435 on 1 procs for 1592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655130152263 -0.00655137066211 -0.00655137066211 Force two-norm initial, final = 3.13344e-05 5.3063e-06 Force max component initial, final = 2.87918e-05 1.67911e-06 Final line search alpha, max atom move = 0.5 8.39557e-07 Iterations, force evaluations = 1592 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3921 | 6.3921 | 6.3921 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18772 | 0.18772 | 0.18772 | 0.0 | 2.68 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.01 Modify | 0.0017843 | 0.0017843 | 0.0017843 | 0.0 | 0.03 Other | | 0.4322 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19229056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19229056 -0.0065491434 -0.0065491434 0.0031086632 -0.0022052236 0.0019255159 0.0096056973 -0.0065491434 0 19229100 -0.0065491521 -0.0065491521 7.2228655e-06 -0.00023741834 5.0006901e-05 0.00020908004 -0.0065491521 0 19229200 -0.0065491621 -0.0065491621 1.2563524e-06 1.0610242e-05 1.2631213e-06 -8.1043059e-06 -0.0065491621 0 19229300 -0.0065491716 -0.0065491716 1.2451557e-06 1.0734534e-05 8.7784367e-07 -7.8769105e-06 -0.0065491716 0 19229400 -0.0065491806 -0.0065491806 1.2328359e-06 1.0426281e-05 8.5852382e-07 -7.5862969e-06 -0.0065491806 0 19229500 -0.0065491892 -0.0065491892 1.2194786e-06 1.0127803e-05 8.4053965e-07 -7.3099071e-06 -0.0065491892 0 19229600 -0.0065491974 -0.0065491974 1.2052211e-06 9.839803e-06 8.2277813e-07 -7.0469178e-06 -0.0065491974 0 19229700 -0.0065492053 -0.0065492053 1.1901878e-06 9.5618685e-06 8.0525453e-07 -6.7965596e-06 -0.0065492053 0 19229800 -0.0065492127 -0.0065492127 1.1744919e-06 9.2936037e-06 7.8798475e-07 -6.5581127e-06 -0.0065492127 0 19229900 -0.0065492199 -0.0065492199 1.1582362e-06 9.0346298e-06 7.7098229e-07 -6.3309036e-06 -0.0065492199 0 19230000 -0.0065492267 -0.0065492267 1.1415139e-06 8.7845845e-06 7.542585e-07 -6.1143012e-06 -0.0065492267 0 19230100 -0.0065492333 -0.0065492333 1.1244097e-06 8.5431209e-06 7.378228e-07 -5.9077147e-06 -0.0065492333 0 19230200 -0.0065492395 -0.0065492395 1.107e-06 8.3099073e-06 7.2168282e-07 -5.7105902e-06 -0.0065492395 0 19230300 -0.0065492455 -0.0065492455 1.089354e-06 8.0846261e-06 7.0584463e-07 -5.5224086e-06 -0.0065492455 0 19230400 -0.0065492513 -0.0065492513 1.0715343e-06 7.8669731e-06 6.9031285e-07 -5.3426829e-06 -0.0065492513 0 19230500 -0.0065492568 -0.0065492568 1.0535972e-06 7.6566572e-06 6.7509084e-07 -5.1709564e-06 -0.0065492568 0 19230600 -0.0065492621 -0.0065492621 1.0355934e-06 7.4533994e-06 6.601808e-07 -5.0068e-06 -0.0065492621 0 19230700 -0.0065492672 -0.0065492672 1.0175684e-06 7.2569325e-06 6.4558392e-07 -4.8498111e-06 -0.0065492672 0 19230800 -0.0065492722 -0.0065492722 9.995631e-07 7.0670003e-06 6.3130045e-07 -4.6996115e-06 -0.0065492722 0 19230900 -0.0065492769 -0.0065492769 9.8161389e-07 6.8833574e-06 6.1732984e-07 -4.5558456e-06 -0.0065492769 0 19231000 -0.0065492814 -0.0065492814 9.6375337e-07 6.7057685e-06 6.036708e-07 -4.4181792e-06 -0.0065492814 0 19231100 -0.0065492858 -0.0065492858 9.4601046e-07 6.5340079e-06 5.9032141e-07 -4.286298e-06 -0.0065492858 0 19231200 -0.0065492901 -0.0065492901 9.2841081e-07 6.3678593e-06 5.7727915e-07 -4.1599061e-06 -0.0065492901 0 19231300 -0.0065492942 -0.0065492942 9.1097704e-07 6.2071151e-06 5.6454106e-07 -4.0387251e-06 -0.0065492942 0 19231400 -0.0065492981 -0.0065492981 8.9372904e-07 6.0515763e-06 5.521037e-07 -3.9224928e-06 -0.0065492981 0 19231500 -0.0065493019 -0.0065493019 8.7668418e-07 5.9010516e-06 5.3996326e-07 -3.8109623e-06 -0.0065493019 0 19231600 -0.0065493056 -0.0065493056 8.5985756e-07 5.7553579e-06 5.281156e-07 -3.7039008e-06 -0.0065493056 0 19231700 -0.0065493092 -0.0065493092 8.4326222e-07 5.614319e-06 5.1655631e-07 -3.6010887e-06 -0.0065493092 0 19231800 -0.0065493127 -0.0065493127 8.2690927e-07 5.4777661e-06 5.0528074e-07 -3.502319e-06 -0.0065493127 0 19231900 -0.006549316 -0.006549316 8.1080817e-07 5.3455369e-06 4.9428403e-07 -3.4073965e-06 -0.006549316 0 19232000 -0.0065493193 -0.0065493193 7.9496674e-07 5.2174756e-06 4.8356116e-07 -3.3161366e-06 -0.0065493193 0 19232100 -0.0065493225 -0.0065493225 7.7939146e-07 5.0934326e-06 4.7310697e-07 -3.2283652e-06 -0.0065493225 0 19232200 -0.0065493255 -0.0065493255 7.6408749e-07 4.9732642e-06 4.629162e-07 -3.1439179e-06 -0.0065493255 0 19232300 -0.0065493285 -0.0065493285 7.4905885e-07 4.8568321e-06 4.5298351e-07 -3.0626391e-06 -0.0065493285 0 19232400 -0.0065493314 -0.0065493314 7.3430853e-07 4.7440038e-06 4.4330351e-07 -2.9843817e-06 -0.0065493314 0 19232500 -0.0065493342 -0.0065493342 7.1983854e-07 4.6346516e-06 4.3387074e-07 -2.9090067e-06 -0.0065493342 0 19232600 -0.006549337 -0.006549337 7.0565007e-07 4.5286531e-06 4.2467976e-07 -2.8363826e-06 -0.006549337 0 19232700 -0.0065493396 -0.0065493396 6.9174355e-07 4.4258902e-06 4.1572509e-07 -2.7663847e-06 -0.0065493396 0 19232800 -0.0065493422 -0.0065493422 6.7811873e-07 4.3262499e-06 4.0700128e-07 -2.698895e-06 -0.0065493422 0 19232900 -0.0065493448 -0.0065493448 6.6477472e-07 4.229623e-06 3.9850293e-07 -2.6338018e-06 -0.0065493448 0 19233000 -0.0065493472 -0.0065493472 6.5171013e-07 4.1359048e-06 3.9022461e-07 -2.570999e-06 -0.0065493472 0 19233100 -0.0065493496 -0.0065493496 6.3892304e-07 4.0449945e-06 3.82161e-07 -2.5103864e-06 -0.0065493496 0 19233200 -0.006549352 -0.006549352 6.2641115e-07 3.9567952e-06 3.743068e-07 -2.4518685e-06 -0.006549352 0 19233300 -0.0065493543 -0.0065493543 6.1417176e-07 3.8712135e-06 3.6665678e-07 -2.395355e-06 -0.0065493543 0 19233400 -0.0065493565 -0.0065493565 6.0220183e-07 3.7881598e-06 3.5920577e-07 -2.3407601e-06 -0.0065493565 0 19233500 -0.0065493587 -0.0065493587 5.9049803e-07 3.7075476e-06 3.519487e-07 -2.2880022e-06 -0.0065493587 0 19233600 -0.0065493608 -0.0065493608 5.7905678e-07 3.6292938e-06 3.4488054e-07 -2.237004e-06 -0.0065493608 0 19233700 -0.0065493629 -0.0065493629 5.6787432e-07 3.5533184e-06 3.379964e-07 -2.1876918e-06 -0.0065493629 0 19233800 -0.006549365 -0.006549365 5.5694665e-07 3.4795443e-06 3.312914e-07 -2.1399957e-06 -0.006549365 0 19233900 -0.006549367 -0.006549367 5.4626963e-07 3.4078973e-06 3.2476082e-07 -2.0938492e-06 -0.006549367 0 19234000 -0.0065493689 -0.0065493689 5.3583901e-07 3.338306e-06 3.184e-07 -2.049189e-06 -0.0065493689 0 19234100 -0.0065493709 -0.0065493709 5.2565043e-07 3.2707017e-06 3.1220439e-07 -2.0059548e-06 -0.0065493709 0 19234200 -0.0065493727 -0.0065493727 5.1569941e-07 3.205018e-06 3.0616951e-07 -1.9640893e-06 -0.0065493727 0 19234300 -0.0065493746 -0.0065493746 5.0598144e-07 3.1411912e-06 3.0029099e-07 -1.9235379e-06 -0.0065493746 0 19234400 -0.0065493764 -0.0065493764 4.9649195e-07 3.0791597e-06 2.9456457e-07 -1.8842485e-06 -0.0065493764 0 19234500 -0.0065493782 -0.0065493782 4.8722633e-07 3.0188643e-06 2.8898606e-07 -1.8461714e-06 -0.0065493782 0 19234600 -0.0065493799 -0.0065493799 4.7817996e-07 2.960248e-06 2.835514e-07 -1.8092595e-06 -0.0065493799 0 19234700 -0.0065493816 -0.0065493816 4.6934822e-07 2.9032555e-06 2.7825661e-07 -1.7734675e-06 -0.0065493816 0 19234800 -0.0065493833 -0.0065493833 4.6072647e-07 2.8478341e-06 2.730978e-07 -1.7387525e-06 -0.0065493833 0 19234900 -0.0065493849 -0.0065493849 4.5231013e-07 2.7939324e-06 2.6807119e-07 -1.7050733e-06 -0.0065493849 0 19235000 -0.0065493865 -0.0065493865 4.4409459e-07 2.7415013e-06 2.6317309e-07 -1.6723907e-06 -0.0065493865 0 19235100 -0.0065493881 -0.0065493881 4.3607532e-07 2.6904933e-06 2.5839989e-07 -1.6406672e-06 -0.0065493881 0 19235200 -0.0065493897 -0.0065493897 4.2824781e-07 2.6408624e-06 2.5374811e-07 -1.6098671e-06 -0.0065493897 0 19235300 -0.0065493912 -0.0065493912 4.2060758e-07 2.5925646e-06 2.4921431e-07 -1.5799562e-06 -0.0065493912 0 19235400 -0.0065493927 -0.0065493927 4.1315025e-07 2.5455572e-06 2.447952e-07 -1.5509017e-06 -0.0065493927 0 19235500 -0.0065493942 -0.0065493942 4.0587144e-07 2.4997991e-06 2.4048752e-07 -1.5226723e-06 -0.0065493942 0 19235600 -0.0065493956 -0.0065493956 3.9876687e-07 2.4552506e-06 2.3628814e-07 -1.4952382e-06 -0.0065493956 0 19235700 -0.0065493971 -0.0065493971 3.9183229e-07 2.4118736e-06 2.3219399e-07 -1.4685707e-06 -0.0065493971 0 19235800 -0.0065493985 -0.0065493985 3.8506357e-07 2.3696309e-06 2.2820211e-07 -1.4426423e-06 -0.0065493985 0 19235900 -0.0065493999 -0.0065493999 3.7845661e-07 2.3284872e-06 2.2430961e-07 -1.417427e-06 -0.0065493999 0 19236000 -0.0065494012 -0.0065494012 3.7200738e-07 2.2884079e-06 2.2051365e-07 -1.3928994e-06 -0.0065494012 0 19236100 -0.0065494026 -0.0065494026 3.6571195e-07 2.2493599e-06 2.1681152e-07 -1.3690356e-06 -0.0065494026 0 19236200 -0.0065494039 -0.0065494039 3.5956642e-07 2.2113111e-06 2.1320056e-07 -1.3458124e-06 -0.0065494039 0 19236300 -0.0065494052 -0.0065494052 3.5356704e-07 2.1742307e-06 2.0967819e-07 -1.3232078e-06 -0.0065494052 0 19236400 -0.0065494065 -0.0065494065 3.4771007e-07 2.1380887e-06 2.0624191e-07 -1.3012004e-06 -0.0065494065 0 19236500 -0.0065494078 -0.0065494078 3.4199188e-07 2.1028564e-06 2.0288928e-07 -1.2797701e-06 -0.0065494078 0 19236600 -0.006549409 -0.006549409 3.3640891e-07 2.0685059e-06 1.9961793e-07 -1.2588971e-06 -0.006549409 0 19236700 -0.0065494102 -0.0065494102 3.3095766e-07 2.0350103e-06 1.9642558e-07 -1.2385629e-06 -0.0065494102 0 19236800 -0.0065494115 -0.0065494115 3.2563476e-07 2.0023437e-06 1.9330998e-07 -1.2187494e-06 -0.0065494115 0 19236900 -0.0065494127 -0.0065494127 3.2043686e-07 1.9704809e-06 1.9026899e-07 -1.1994393e-06 -0.0065494127 0 19237000 -0.0065494138 -0.0065494138 3.1536073e-07 1.9393977e-06 1.873005e-07 -1.1806161e-06 -0.0065494138 0 19237100 -0.006549415 -0.006549415 3.1040317e-07 1.9090708e-06 1.8440246e-07 -1.1622638e-06 -0.006549415 0 19237200 -0.0065494161 -0.0065494161 3.055611e-07 1.8794774e-06 1.815729e-07 -1.144367e-06 -0.0065494161 0 19237300 -0.0065494173 -0.0065494173 3.0083151e-07 1.8505958e-06 1.7880992e-07 -1.1269112e-06 -0.0065494173 0 19237400 -0.0065494184 -0.0065494184 2.9621143e-07 1.8224047e-06 1.7611163e-07 -1.109882e-06 -0.0065494184 0 19237500 -0.0065494195 -0.0065494195 2.91698e-07 1.7948838e-06 1.7347622e-07 -1.093266e-06 -0.0065494195 0 19237600 -0.0065494206 -0.0065494206 2.8728841e-07 1.7680132e-06 1.7090195e-07 -1.0770499e-06 -0.0065494206 0 19237700 -0.0065494217 -0.0065494217 2.8297993e-07 1.741774e-06 1.6838711e-07 -1.0612213e-06 -0.0065494217 0 19237800 -0.0065494227 -0.0065494227 2.7876992e-07 1.7161477e-06 1.6593005e-07 -1.045768e-06 -0.0065494227 0 19237900 -0.0065494238 -0.0065494238 2.7465574e-07 1.6911163e-06 1.6352916e-07 -1.0306783e-06 -0.0065494238 0 19238000 -0.0065494248 -0.0065494248 2.7063491e-07 1.6666627e-06 1.6118289e-07 -1.0159409e-06 -0.0065494248 0 19238100 -0.0065494258 -0.0065494258 2.6670495e-07 1.6427702e-06 1.5888974e-07 -1.0015451e-06 -0.0065494258 0 19238200 -0.0065494268 -0.0065494268 2.6286347e-07 1.6194226e-06 1.5664824e-07 -9.8748043e-07 -0.0065494268 0 19238300 -0.0065494278 -0.0065494278 2.5910813e-07 1.5966043e-06 1.5445696e-07 -9.7373684e-07 -0.0065494278 0 19238400 -0.0065494288 -0.0065494288 2.5543667e-07 1.5743001e-06 1.5231453e-07 -9.6030465e-07 -0.0065494288 0 19238500 -0.0065494298 -0.0065494298 2.5184688e-07 1.5524955e-06 1.5021962e-07 -9.4717453e-07 -0.0065494298 0 19238600 -0.0065494308 -0.0065494308 2.483366e-07 1.5311764e-06 1.4817092e-07 -9.3433749e-07 -0.0065494308 0 19238700 -0.0065494317 -0.0065494317 2.4490375e-07 1.5103289e-06 1.4616717e-07 -9.2178484e-07 -0.0065494317 0 19238800 -0.0065494326 -0.0065494326 2.4154629e-07 1.4899399e-06 1.4420717e-07 -9.0950824e-07 -0.0065494326 0 19238900 -0.0065494336 -0.0065494336 2.3826224e-07 1.4699966e-06 1.4228971e-07 -8.9749961e-07 -0.0065494336 0 19239000 -0.0065494345 -0.0065494345 2.3504967e-07 1.4504865e-06 1.4041366e-07 -8.8575115e-07 -0.0065494345 0 19239056 -0.006549435 -0.006549435 2.3328117e-07 1.4397456e-06 1.3938075e-07 -8.7928284e-07 -0.006549435 0 Loop time of 43.8502 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654914336744 -0.00654943499474 -0.00654943500381 Force two-norm initial, final = 2.84722e-05 3.01273e-06 Force max component initial, final = 2.53924e-05 7.54127e-07 Final line search alpha, max atom move = 1 7.54127e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0202 | 1.0202 | 1.0202 | 0.0 | 2.33 Output | 0.023856 | 0.023856 | 0.023856 | 0.0 | 0.05 Modify | 0.084525 | 0.084525 | 0.084525 | 0.0 | 0.19 Other | | 3.282 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19239056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19239056 -0.0065478903 -0.0065478903 0.0021913012 -0.0010702693 0.0010207582 0.0066234146 -0.0065478903 0 19239100 -0.0065478935 -0.0065478935 5.0808934e-06 -0.00013675683 6.1446066e-06 0.00014585491 -0.0065478935 0 19239200 -0.0065478965 -0.0065478965 8.7148616e-07 5.2451684e-06 5.9181241e-07 -3.2225224e-06 -0.0065478965 0 19239300 -0.0065478994 -0.0065478994 8.5340532e-07 5.335e-06 4.1119213e-07 -3.1859762e-06 -0.0065478994 0 19239400 -0.0065479022 -0.0065479022 8.3566806e-07 5.2023687e-06 4.0164719e-07 -3.0970117e-06 -0.0065479022 0 19239500 -0.0065479049 -0.0065479049 8.1824529e-07 5.0734612e-06 3.9286795e-07 -3.0115933e-06 -0.0065479049 0 19239600 -0.0065479075 -0.0065479075 8.0114278e-07 4.9486838e-06 3.8429897e-07 -2.9295544e-06 -0.0065479075 0 19239700 -0.0065479101 -0.0065479101 7.8436463e-07 4.8278893e-06 3.7593587e-07 -2.8507313e-06 -0.0065479101 0 19239800 -0.0065479125 -0.0065479125 7.6791378e-07 4.7109352e-06 3.6777567e-07 -2.7749695e-06 -0.0065479125 0 19239900 -0.0065479149 -0.0065479149 7.5179204e-07 4.597684e-06 3.598152e-07 -2.7021231e-06 -0.0065479149 0 19240000 -0.0065479172 -0.0065479172 7.3600032e-07 4.4880039e-06 3.5205113e-07 -2.632054e-06 -0.0065479172 0 19240100 -0.0065479195 -0.0065479195 7.2053861e-07 4.3817679e-06 3.4448003e-07 -2.5646321e-06 -0.0065479195 0 19240200 -0.0065479217 -0.0065479217 7.0540617e-07 4.2788543e-06 3.3709833e-07 -2.4997341e-06 -0.0065479217 0 19240300 -0.0065479238 -0.0065479238 6.9060156e-07 4.1791457e-06 3.2990245e-07 -2.4372434e-06 -0.0065479238 0 19240400 -0.0065479259 -0.0065479259 6.761227e-07 4.0825293e-06 3.2288865e-07 -2.3770498e-06 -0.0065479259 0 19240500 -0.006547928 -0.006547928 6.6196701e-07 3.9888966e-06 3.1605322e-07 -2.3190488e-06 -0.006547928 0 19240600 -0.0065479299 -0.0065479299 6.4813139e-07 3.8981433e-06 3.0939238e-07 -2.2631415e-06 -0.0065479299 0 19240700 -0.0065479319 -0.0065479319 6.3461234e-07 3.810169e-06 3.0290234e-07 -2.2092343e-06 -0.0065479319 0 19240800 -0.0065479338 -0.0065479338 6.2140599e-07 3.724877e-06 2.9657929e-07 -2.1572384e-06 -0.0065479338 0 19240900 -0.0065479356 -0.0065479356 6.0850813e-07 3.6421745e-06 2.9041943e-07 -2.1070696e-06 -0.0065479356 0 19241000 -0.0065479374 -0.0065479374 5.959143e-07 3.5619719e-06 2.84419e-07 -2.058648e-06 -0.0065479374 0 19241100 -0.0065479392 -0.0065479392 5.8361979e-07 3.4841832e-06 2.7857419e-07 -2.011898e-06 -0.0065479392 0 19241200 -0.0065479409 -0.0065479409 5.7161968e-07 3.4087254e-06 2.728813e-07 -1.9667477e-06 -0.0065479409 0 19241300 -0.0065479426 -0.0065479426 5.599089e-07 3.3355187e-06 2.6733659e-07 -1.9231286e-06 -0.0065479426 0 19241400 -0.0065479442 -0.0065479442 5.4848223e-07 3.2644864e-06 2.6193642e-07 -1.8809761e-06 -0.0065479442 0 19241500 -0.0065479459 -0.0065479459 5.3733434e-07 3.1955543e-06 2.5667715e-07 -1.8402284e-06 -0.0065479459 0 19241600 -0.0065479475 -0.0065479475 5.2645984e-07 3.1286513e-06 2.5155523e-07 -1.800827e-06 -0.0065479475 0 19241700 -0.006547949 -0.006547949 5.1585321e-07 3.0637086e-06 2.4656711e-07 -1.7627161e-06 -0.006547949 0 19241800 -0.0065479505 -0.0065479505 5.0550896e-07 3.0006603e-06 2.4170934e-07 -1.7258428e-06 -0.0065479505 0 19241900 -0.006547952 -0.006547952 4.9542152e-07 2.9394426e-06 2.3697852e-07 -1.6901565e-06 -0.006547952 0 19242000 -0.0065479535 -0.0065479535 4.8558535e-07 2.8799941e-06 2.3237129e-07 -1.6556094e-06 -0.0065479535 0 19242100 -0.006547955 -0.006547955 4.7599487e-07 2.8222558e-06 2.2788438e-07 -1.6221556e-06 -0.006547955 0 19242200 -0.0065479564 -0.0065479564 4.6664458e-07 2.7661707e-06 2.2351457e-07 -1.5897515e-06 -0.0065479564 0 19242300 -0.0065479578 -0.0065479578 4.5752893e-07 2.7116838e-06 2.192587e-07 -1.5583557e-06 -0.0065479578 0 19242400 -0.0065479591 -0.0065479591 4.4864248e-07 2.6587423e-06 2.151137e-07 -1.5279285e-06 -0.0065479591 0 19242500 -0.0065479605 -0.0065479605 4.3997979e-07 2.6072951e-06 2.1107652e-07 -1.4984322e-06 -0.0065479605 0 19242600 -0.0065479618 -0.0065479618 4.3153549e-07 2.5572931e-06 2.0714423e-07 -1.4698308e-06 -0.0065479618 0 19242700 -0.0065479631 -0.0065479631 4.2330428e-07 2.5086888e-06 2.0331396e-07 -1.4420899e-06 -0.0065479631 0 19242800 -0.0065479644 -0.0065479644 4.1528093e-07 2.4614366e-06 1.9958286e-07 -1.4151767e-06 -0.0065479644 0 19242900 -0.0065479657 -0.0065479657 4.0746027e-07 2.4154924e-06 1.9594821e-07 -1.3890598e-06 -0.0065479657 0 19243000 -0.0065479669 -0.0065479669 3.9983721e-07 2.3708137e-06 1.9240729e-07 -1.3637094e-06 -0.0065479669 0 19243100 -0.0065479681 -0.0065479681 3.9240676e-07 2.3273595e-06 1.8895751e-07 -1.3390967e-06 -0.0065479681 0 19243200 -0.0065479693 -0.0065479693 3.8516401e-07 2.2850902e-06 1.8559632e-07 -1.3151945e-06 -0.0065479693 0 19243300 -0.0065479705 -0.0065479705 3.7810412e-07 2.2439677e-06 1.8232122e-07 -1.2919766e-06 -0.0065479705 0 19243400 -0.0065479717 -0.0065479717 3.7122236e-07 2.2039553e-06 1.791298e-07 -1.269418e-06 -0.0065479717 0 19243500 -0.0065479729 -0.0065479729 3.6451407e-07 2.1650173e-06 1.7601968e-07 -1.2474947e-06 -0.0065479729 0 19243600 -0.006547974 -0.006547974 3.5797474e-07 2.1271196e-06 1.7298861e-07 -1.226184e-06 -0.006547974 0 19243700 -0.0065479751 -0.0065479751 3.5159988e-07 2.090229e-06 1.700343e-07 -1.2054637e-06 -0.0065479751 0 19243800 -0.0065479762 -0.0065479762 3.4538513e-07 2.0543138e-06 1.6715462e-07 -1.185313e-06 -0.0065479762 0 19243900 -0.0065479773 -0.0065479773 3.3932624e-07 2.019343e-06 1.6434741e-07 -1.1657117e-06 -0.0065479773 0 19244000 -0.0065479784 -0.0065479784 3.3341904e-07 1.985287e-06 1.6161065e-07 -1.1466406e-06 -0.0065479784 0 19244100 -0.0065479795 -0.0065479795 3.2765946e-07 1.9521171e-06 1.5894234e-07 -1.1280811e-06 -0.0065479795 0 19244200 -0.0065479805 -0.0065479805 3.220435e-07 1.9198055e-06 1.5634051e-07 -1.1100156e-06 -0.0065479805 0 19244300 -0.0065479816 -0.0065479816 3.1656731e-07 1.8883256e-06 1.538033e-07 -1.092427e-06 -0.0065479816 0 19244400 -0.0065479826 -0.0065479826 3.1122707e-07 1.8576515e-06 1.5132884e-07 -1.0752991e-06 -0.0065479826 0 19244500 -0.0065479836 -0.0065479836 3.060191e-07 1.8277582e-06 1.4891538e-07 -1.0586163e-06 -0.0065479836 0 19244600 -0.0065479846 -0.0065479846 3.009398e-07 1.7986217e-06 1.4656115e-07 -1.0423635e-06 -0.0065479846 0 19244700 -0.0065479856 -0.0065479856 2.9598565e-07 1.7702188e-06 1.4426451e-07 -1.0265263e-06 -0.0065479856 0 19244800 -0.0065479866 -0.0065479866 2.9115323e-07 1.7425268e-06 1.4202379e-07 -1.0110909e-06 -0.0065479866 0 19244900 -0.0065479876 -0.0065479876 2.864392e-07 1.7155242e-06 1.3983741e-07 -9.9604402e-07 -0.0065479876 0 19245000 -0.0065479885 -0.0065479885 2.8184031e-07 1.6891899e-06 1.3770384e-07 -9.8137286e-07 -0.0065479885 0 19245100 -0.0065479895 -0.0065479895 2.773534e-07 1.6635038e-06 1.3562158e-07 -9.6706515e-07 -0.0065479895 0 19245200 -0.0065479904 -0.0065479904 2.7297538e-07 1.6384461e-06 1.3358917e-07 -9.531091e-07 -0.0065479904 0 19245300 -0.0065479913 -0.0065479913 2.6870328e-07 1.613998e-06 1.316052e-07 -9.3949337e-07 -0.0065479913 0 19245400 -0.0065479922 -0.0065479922 2.6453416e-07 1.5901412e-06 1.2966831e-07 -9.2620705e-07 -0.0065479922 0 19245500 -0.0065479931 -0.0065479931 2.6046519e-07 1.566858e-06 1.2777717e-07 -9.1323965e-07 -0.0065479931 0 19245600 -0.006547994 -0.006547994 2.5649361e-07 1.5441314e-06 1.2593049e-07 -9.0058106e-07 -0.006547994 0 19245700 -0.0065479949 -0.0065479949 2.5261673e-07 1.5219448e-06 1.2412701e-07 -8.882216e-07 -0.0065479949 0 19245800 -0.0065479958 -0.0065479958 2.4883195e-07 1.5002822e-06 1.2236553e-07 -8.7615188e-07 -0.0065479958 0 19245900 -0.0065479967 -0.0065479967 2.4513673e-07 1.4791282e-06 1.2064486e-07 -8.6436291e-07 -0.0065479967 0 19246000 -0.0065479975 -0.0065479975 2.4152859e-07 1.4584679e-06 1.1896387e-07 -8.5284602e-07 -0.0065479975 0 19246100 -0.0065479984 -0.0065479984 2.3800514e-07 1.4382869e-06 1.1732143e-07 -8.4159286e-07 -0.0065479984 0 19246200 -0.0065479992 -0.0065479992 2.3456406e-07 1.4185711e-06 1.1571649e-07 -8.3059538e-07 -0.0065479992 0 19246300 -0.006548 -0.006548 2.3120307e-07 1.399307e-06 1.1414801e-07 -8.198458e-07 -0.006548 0 19246400 -0.0065480008 -0.0065480008 2.2791998e-07 1.3804817e-06 1.1261495e-07 -8.0933667e-07 -0.0065480008 0 19246500 -0.0065480017 -0.0065480017 2.2471264e-07 1.3620824e-06 1.1111634e-07 -7.990608e-07 -0.0065480017 0 19246600 -0.0065480025 -0.0065480025 2.2157898e-07 1.3440969e-06 1.0965123e-07 -7.890112e-07 -0.0065480025 0 19246700 -0.0065480033 -0.0065480033 2.1851698e-07 1.3265134e-06 1.082187e-07 -7.791812e-07 -0.0065480033 0 19246800 -0.0065480041 -0.0065480041 2.1552469e-07 1.3093205e-06 1.0681785e-07 -7.6956432e-07 -0.0065480041 0 19246900 -0.0065480048 -0.0065480048 2.1260018e-07 1.2925071e-06 1.054478e-07 -7.6015432e-07 -0.0065480048 0 19247000 -0.0065480056 -0.0065480056 2.0974162e-07 1.2760623e-06 1.0410773e-07 -7.5094521e-07 -0.0065480056 0 19247100 -0.0065480064 -0.0065480064 2.0694721e-07 1.259976e-06 1.027968e-07 -7.4193115e-07 -0.0065480064 0 19247200 -0.0065480071 -0.0065480071 2.0421521e-07 1.2442379e-06 1.0151422e-07 -7.3310653e-07 -0.0065480071 0 19247300 -0.0065480079 -0.0065480079 2.0154392e-07 1.2288385e-06 1.0025923e-07 -7.2446596e-07 -0.0065480079 0 19247400 -0.0065480086 -0.0065480086 1.989317e-07 1.2137682e-06 9.9031075e-08 -7.1600419e-07 -0.0065480086 0 19247500 -0.0065480094 -0.0065480094 1.9637693e-07 1.199018e-06 9.7829024e-08 -7.0771619e-07 -0.0065480094 0 19247600 -0.0065480101 -0.0065480101 1.938781e-07 1.184579e-06 9.6652391e-08 -6.9959706e-07 -0.0065480101 0 19247700 -0.0065480108 -0.0065480108 1.9143367e-07 1.1704426e-06 9.5500487e-08 -6.9164209e-07 -0.0065480108 0 19247800 -0.0065480116 -0.0065480116 1.8904219e-07 1.1566007e-06 9.4372643e-08 -6.8384674e-07 -0.0065480116 0 19247900 -0.0065480123 -0.0065480123 1.8670223e-07 1.1430451e-06 9.3268219e-08 -6.7620659e-07 -0.0065480123 0 19248000 -0.006548013 -0.006548013 1.8441244e-07 1.1297681e-06 9.2186601e-08 -6.6871738e-07 -0.006548013 0 19248100 -0.0065480137 -0.0065480137 1.8217145e-07 1.1167622e-06 9.1127176e-08 -6.61375e-07 -0.0065480137 0 19248200 -0.0065480144 -0.0065480144 1.7997796e-07 1.10402e-06 9.0089359e-08 -6.5417547e-07 -0.0065480144 0 19248300 -0.0065480151 -0.0065480151 1.7783073e-07 1.0915346e-06 8.9072576e-08 -6.4711495e-07 -0.0065480151 0 19248400 -0.0065480158 -0.0065480158 1.7572852e-07 1.079299e-06 8.8076288e-08 -6.401897e-07 -0.0065480158 0 19248500 -0.0065480164 -0.0065480164 1.7367014e-07 1.0673066e-06 8.7099945e-08 -6.3339611e-07 -0.0065480164 0 19248600 -0.0065480171 -0.0065480171 1.7165444e-07 1.055551e-06 8.6143036e-08 -6.2673071e-07 -0.0065480171 0 19248700 -0.0065480178 -0.0065480178 1.696803e-07 1.044026e-06 8.5205054e-08 -6.2019011e-07 -0.0065480178 0 19248800 -0.0065480184 -0.0065480184 1.6774662e-07 1.0327254e-06 8.4285515e-08 -6.1377106e-07 -0.0065480184 0 19248900 -0.0065480191 -0.0065480191 1.6585237e-07 1.0216435e-06 8.3383936e-08 -6.0747037e-07 -0.0065480191 0 19249000 -0.0065480197 -0.0065480197 1.6399647e-07 1.0107746e-06 8.2499838e-08 -6.0128501e-07 -0.0065480197 0 19249056 -0.0065480201 -0.0065480201 1.6297357e-07 1.0047789e-06 8.2012225e-08 -5.9787047e-07 -0.0065480201 0 Loop time of 43.6631 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654789031007 -0.00654802009943 -0.00654802010587 Force two-norm initial, final = 1.87934e-05 2.53792e-06 Force max component initial, final = 1.75129e-05 5.85241e-07 Final line search alpha, max atom move = 1 5.85241e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.809 | 38.809 | 38.809 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2513 | 1.2513 | 1.2513 | 0.0 | 2.87 Output | 0.044236 | 0.044236 | 0.044236 | 0.0 | 0.10 Modify | 0.088463 | 0.088463 | 0.088463 | 0.0 | 0.20 Other | | 3.47 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19249056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19249056 -0.0065474782 -0.0065474782 0.00076387073 -0.0010171746 0.00077935859 0.0025294282 -0.0065474782 0 19249100 -0.0065474791 -0.0065474791 1.9915469e-06 -8.9978565e-05 3.9058221e-05 5.6894985e-05 -0.0065474791 0 19249200 -0.0065474802 -0.0065474802 5.3741497e-07 2.8077146e-06 3.8514756e-07 -1.5806173e-06 -0.0065474802 0 19249300 -0.0065474814 -0.0065474814 5.2563917e-07 2.9307032e-06 2.0765621e-07 -1.5614419e-06 -0.0065474814 0 19249400 -0.0065474825 -0.0065474825 5.1408684e-07 2.8643692e-06 2.0266616e-07 -1.5247748e-06 -0.0065474825 0 19249500 -0.0065474836 -0.0065474836 5.0282721e-07 2.799584e-06 1.9831125e-07 -1.4894136e-06 -0.0065474836 0 19249600 -0.0065474847 -0.0065474847 4.9185494e-07 2.7367859e-06 1.9407313e-07 -1.4552942e-06 -0.0065474847 0 19249700 -0.0065474858 -0.0065474858 4.8116421e-07 2.6759079e-06 1.8994757e-07 -1.4223629e-06 -0.0065474858 0 19249800 -0.0065474868 -0.0065474868 4.7074916e-07 2.6168844e-06 1.8593188e-07 -1.3905688e-06 -0.0065474868 0 19249900 -0.0065474878 -0.0065474878 4.606039e-07 2.5596521e-06 1.8202332e-07 -1.3598638e-06 -0.0065474878 0 19250000 -0.0065474888 -0.0065474888 4.5072251e-07 2.50415e-06 1.7821925e-07 -1.3302017e-06 -0.0065474888 0 19250100 -0.0065474898 -0.0065474898 4.4109908e-07 2.4503193e-06 1.7451704e-07 -1.3015391e-06 -0.0065474898 0 19250200 -0.0065474908 -0.0065474908 4.3172769e-07 2.3981034e-06 1.7091407e-07 -1.2738344e-06 -0.0065474908 0 19250300 -0.0065474917 -0.0065474917 4.2260248e-07 2.3474476e-06 1.6740778e-07 -1.2470479e-06 -0.0065474917 0 19250400 -0.0065474927 -0.0065474927 4.1371758e-07 2.2982993e-06 1.6399566e-07 -1.2211423e-06 -0.0065474927 0 19250500 -0.0065474936 -0.0065474936 4.0506723e-07 2.2506079e-06 1.6067522e-07 -1.1960815e-06 -0.0065474936 0 19250600 -0.0065474945 -0.0065474945 3.9664567e-07 2.2043244e-06 1.5744402e-07 -1.1718314e-06 -0.0065474945 0 19250700 -0.0065474954 -0.0065474954 3.8844722e-07 2.1594017e-06 1.5429967e-07 -1.1483597e-06 -0.0065474954 0 19250800 -0.0065474962 -0.0065474962 3.804663e-07 2.1157943e-06 1.5123984e-07 -1.1256352e-06 -0.0065474962 0 19250900 -0.0065474971 -0.0065474971 3.7269737e-07 2.0734584e-06 1.4826221e-07 -1.1036285e-06 -0.0065474971 0 19251000 -0.0065474979 -0.0065474979 3.6513499e-07 2.0323517e-06 1.4536453e-07 -1.0823112e-06 -0.0065474979 0 19251100 -0.0065474988 -0.0065474988 3.5777381e-07 1.9924335e-06 1.425446e-07 -1.0616567e-06 -0.0065474988 0 19251200 -0.0065474996 -0.0065474996 3.5060856e-07 1.9536645e-06 1.3980028e-07 -1.041639e-06 -0.0065474996 0 19251300 -0.0065475004 -0.0065475004 3.4363408e-07 1.9160067e-06 1.3712946e-07 -1.0222339e-06 -0.0065475004 0 19251400 -0.0065475012 -0.0065475012 3.368453e-07 1.8794236e-06 1.3453007e-07 -1.0034178e-06 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2.0472851e-07 1.1766443e-06 8.38544e-08 -6.4631316e-07 -0.0065475201 0 19254300 -0.0065475207 -0.0065475207 2.0156674e-07 1.1598853e-06 8.2634396e-08 -6.3781951e-07 -0.0065475207 0 19254400 -0.0065475213 -0.0065475213 1.9848373e-07 1.1435368e-06 8.1444114e-08 -6.2952975e-07 -0.0065475213 0 19254500 -0.0065475219 -0.0065475219 1.9547722e-07 1.1275864e-06 8.0282696e-08 -6.2143741e-07 -0.0065475219 0 19254600 -0.0065475225 -0.0065475225 1.9254502e-07 1.112022e-06 7.9149307e-08 -6.1353629e-07 -0.0065475225 0 19254700 -0.006547523 -0.006547523 1.8968498e-07 1.0968322e-06 7.8043145e-08 -6.0582039e-07 -0.006547523 0 19254800 -0.0065475236 -0.0065475236 1.8689506e-07 1.0820057e-06 7.6963423e-08 -5.9828393e-07 -0.0065475236 0 19254900 -0.0065475241 -0.0065475241 1.8417324e-07 1.0675317e-06 7.590939e-08 -5.9092136e-07 -0.0065475241 0 19255000 -0.0065475247 -0.0065475247 1.8151755e-07 1.0533997e-06 7.4880297e-08 -5.8372733e-07 -0.0065475247 0 19255100 -0.0065475252 -0.0065475252 1.7892615e-07 1.0395996e-06 7.3875462e-08 -5.7669666e-07 -0.0065475252 0 19255200 -0.0065475258 -0.0065475258 1.7639717e-07 1.0261217e-06 7.289416e-08 -5.6982435e-07 -0.0065475258 0 19255300 -0.0065475263 -0.0065475263 1.7392883e-07 1.0129564e-06 7.1935736e-08 -5.6310564e-07 -0.0065475263 0 19255400 -0.0065475268 -0.0065475268 1.7151942e-07 1.0000946e-06 7.0999537e-08 -5.5653586e-07 -0.0065475268 0 19255500 -0.0065475274 -0.0065475274 1.6916726e-07 9.875274e-07 7.0084939e-08 -5.5011057e-07 -0.0065475274 0 19255600 -0.0065475279 -0.0065475279 1.6687072e-07 9.7524629e-07 6.9191334e-08 -5.4382546e-07 -0.0065475279 0 19255700 -0.0065475284 -0.0065475284 1.6462823e-07 9.6324291e-07 6.8318111e-08 -5.3767635e-07 -0.0065475284 0 19255800 -0.0065475289 -0.0065475289 1.6243825e-07 9.5150927e-07 6.7464708e-08 -5.3165923e-07 -0.0065475289 0 19255900 -0.0065475295 -0.0065475295 1.602993e-07 9.400376e-07 6.6630571e-08 -5.2577026e-07 -0.0065475295 0 19256000 -0.00654753 -0.00654753 1.5820994e-07 9.2882036e-07 6.5815144e-08 -5.2000567e-07 -0.00654753 0 19256100 -0.0065475305 -0.0065475305 1.5616879e-07 9.178503e-07 6.501793e-08 -5.1436186e-07 -0.0065475305 0 19256200 -0.006547531 -0.006547531 1.5417449e-07 9.0712039e-07 6.4238402e-08 -5.0883534e-07 -0.006547531 0 19256300 -0.0065475315 -0.0065475315 1.5222571e-07 8.9662379e-07 6.3476077e-08 -5.0342274e-07 -0.0065475315 0 19256400 -0.006547532 -0.006547532 1.5032118e-07 8.863539e-07 6.2730468e-08 -4.9812082e-07 -0.006547532 0 19256500 -0.0065475325 -0.0065475325 1.4845968e-07 8.7630434e-07 6.2001113e-08 -4.9292642e-07 -0.0065475325 0 19256600 -0.0065475329 -0.0065475329 1.4664e-07 8.6646894e-07 6.128758e-08 -4.8783652e-07 -0.0065475329 0 19256700 -0.0065475334 -0.0065475334 1.4486099e-07 8.5684169e-07 6.0589418e-08 -4.8284815e-07 -0.0065475334 0 19256800 -0.0065475339 -0.0065475339 1.4312149e-07 8.474168e-07 5.99062e-08 -4.7795853e-07 -0.0065475339 0 19256900 -0.0065475344 -0.0065475344 1.4142044e-07 8.3818865e-07 5.923753e-08 -4.7316487e-07 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-0.0065475429 -0.0065475429 1.1516466e-07 6.939186e-07 4.8832844e-08 -3.9725746e-07 -0.0065475429 0 19258900 -0.0065475433 -0.0065475433 1.1404663e-07 6.8767994e-07 4.838561e-08 -3.9392567e-07 -0.0065475433 0 19259000 -0.0065475437 -0.0065475437 1.129503e-07 6.8155313e-07 4.7946663e-08 -3.9064891e-07 -0.0065475437 0 19259056 -0.0065475439 -0.0065475439 1.1234563e-07 6.7816992e-07 4.7704398e-08 -3.8883744e-07 -0.0065475439 0 Loop time of 43.6971 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654747816617 -0.00654754393411 -0.00654754393823 Force two-norm initial, final = 8.27336e-06 2.0311e-06 Force max component initial, final = 6.68912e-06 4.20382e-07 Final line search alpha, max atom move = 1 4.20382e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.716 | 39.716 | 39.716 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91353 | 0.91353 | 0.91353 | 0.0 | 2.09 Output | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.10 Modify | 0.051699 | 0.051699 | 0.051699 | 0.0 | 0.12 Other | | 2.972 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19259056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19259056 -0.0065475135 -0.0065475135 4.7699918e-05 -9.7789545e-05 3.5057486e-05 0.00020583181 -0.0065475135 0 19259100 -0.0065475136 -0.0065475136 2.4554744e-07 -6.4908741e-06 2.4488246e-06 4.7786918e-06 -0.0065475136 0 19259200 -0.0065475141 -0.0065475141 1.5083134e-07 8.4371463e-07 7.333069e-08 -4.6455129e-07 -0.0065475141 0 19259300 -0.0065475145 -0.0065475145 1.4864981e-07 8.4682389e-07 5.9992763e-08 -4.6086721e-07 -0.0065475145 0 19259400 -0.0065475149 -0.0065475149 1.4651788e-07 8.3589249e-07 5.915556e-08 -4.5549441e-07 -0.0065475149 0 19259500 -0.0065475153 -0.0065475153 1.4443983e-07 8.2519069e-07 5.837591e-08 -4.5024712e-07 -0.0065475153 0 19259600 -0.0065475158 -0.0065475158 1.424141e-07 8.1474792e-07 5.7615383e-08 -4.4512101e-07 -0.0065475158 0 19259700 -0.0065475162 -0.0065475162 1.4043913e-07 8.0455641e-07 5.6873311e-08 -4.4011233e-07 -0.0065475162 0 19259800 -0.0065475166 -0.0065475166 1.3851343e-07 7.9460854e-07 5.6149154e-08 -4.3521741e-07 -0.0065475166 0 19259900 -0.006547517 -0.006547517 1.3663553e-07 7.8489696e-07 5.5442377e-08 -4.3043276e-07 -0.006547517 0 19260000 -0.0065475174 -0.0065475174 1.3480402e-07 7.7541456e-07 5.4752479e-08 -4.2575499e-07 -0.0065475174 0 19260100 -0.0065475178 -0.0065475178 1.3301752e-07 7.6615444e-07 5.4078955e-08 -4.2118082e-07 -0.0065475178 0 19260200 -0.0065475182 -0.0065475182 1.3127471e-07 7.5710993e-07 5.342133e-08 -4.1670712e-07 -0.0065475182 0 19260300 -0.0065475186 -0.0065475186 1.2957432e-07 7.4827465e-07 5.277914e-08 -4.1233083e-07 -0.0065475186 0 19260400 -0.006547519 -0.006547519 1.2791508e-07 7.3964235e-07 5.2151936e-08 -4.0804904e-07 -0.006547519 0 19260500 -0.0065475194 -0.0065475194 1.262958e-07 7.3120702e-07 5.1539281e-08 -4.0385891e-07 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-0.006547545 0 19268800 -0.0065475452 -0.0065475452 6.3223185e-08 3.8496147e-07 2.690837e-08 -2.2220028e-07 -0.0065475452 0 19268900 -0.0065475455 -0.0065475455 6.287734e-08 3.8289186e-07 2.6766544e-08 -2.2102639e-07 -0.0065475455 0 19269000 -0.0065475457 -0.0065475457 6.2535899e-08 3.8084583e-07 2.662642e-08 -2.1986455e-07 -0.0065475457 0 19269056 -0.0065475459 -0.0065475459 6.2346586e-08 3.7971017e-07 2.6548686e-08 -2.1921909e-07 -0.0065475459 0 Loop time of 43.8662 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654751345103 -0.00654754586162 -0.00654754586409 Force two-norm initial, final = 2.16327e-06 1.57e-06 Force max component initial, final = 5.44361e-07 3.21017e-07 Final line search alpha, max atom move = 1 3.21017e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83202 | 0.83202 | 0.83202 | 0.0 | 1.90 Output | 0.0034583 | 0.0034583 | 0.0034583 | 0.0 | 0.01 Modify | 0.051651 | 0.051651 | 0.051651 | 0.0 | 0.12 Other | | 3.405 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19269056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19269056 -0.0065482237 -0.0065482237 -0.00096987646 0.00049204497 -0.00077660173 -0.0026250726 -0.0065482237 0 19269100 -0.0065482241 -0.0065482241 -2.1202058e-06 7.0272585e-05 -2.1023029e-05 -5.5610173e-05 -0.0065482241 0 19269200 -0.0065482245 -0.0065482245 -3.0775223e-07 -1.041333e-06 -2.307945e-07 3.4887083e-07 -0.0065482245 0 19269300 -0.0065482248 -0.0065482248 -2.974542e-07 -1.1386817e-06 -1.0985491e-07 3.5617403e-07 -0.0065482248 0 19269400 -0.0065482251 -0.0065482251 -2.8745486e-07 -1.1004397e-06 -1.0578832e-07 3.4386346e-07 -0.0065482251 0 19269500 -0.0065482254 -0.0065482254 -2.7779853e-07 -1.0630458e-06 -1.0220355e-07 3.3185372e-07 -0.0065482254 0 19269600 -0.0065482257 -0.0065482257 -2.6847235e-07 -1.0268174e-06 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initial, final = 6.94257e-06 2.19941e-07 Final line search alpha, max atom move = 1 2.19941e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.495 | 39.495 | 39.495 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0862 | 1.0862 | 1.0862 | 0.0 | 2.47 Output | 0.0034103 | 0.0034103 | 0.0034103 | 0.0 | 0.01 Modify | 0.051773 | 0.051773 | 0.051773 | 0.0 | 0.12 Other | | 3.35 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19279056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19279056 -0.0065493603 -0.0065493603 -0.0015919108 0.0011971326 -0.00085315226 -0.0051197127 -0.0065493603 0 19279100 -0.0065493619 -0.0065493619 -3.7943131e-06 0.00012650007 -1.9227024e-05 -0.00011865599 -0.0065493619 0 19279200 -0.0065493628 -0.0065493628 -7.6789584e-07 -2.5877385e-06 -5.0816403e-07 7.9221503e-07 -0.0065493628 0 19279300 -0.0065493636 -0.0065493636 -7.4459243e-07 -2.7365198e-06 -3.1883255e-07 8.2157501e-07 -0.0065493636 0 19279400 -0.0065493643 -0.0065493643 -7.2205645e-07 -2.6622348e-06 -3.0907823e-07 8.0514366e-07 -0.0065493643 0 19279500 -0.0065493651 -0.0065493651 -7.0031809e-07 -2.5895598e-06 -3.0019425e-07 7.8879974e-07 -0.0065493651 0 19279600 -0.0065493658 -0.0065493658 -6.793448e-07 -2.5189999e-06 -2.916045e-07 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-0.0065493834 -6.9082539e-08 -2.6015092e-07 -3.0708055e-08 8.3611362e-08 -0.0065493834 0 19288700 -0.0065493835 -0.0065493835 -6.7575497e-08 -2.5412171e-07 -3.0027147e-08 8.142237e-08 -0.0065493835 0 19288800 -0.0065493835 -0.0065493835 -6.6104014e-08 -2.4823445e-07 -2.9361994e-08 7.9284403e-08 -0.0065493835 0 19288900 -0.0065493836 -0.0065493836 -6.4667107e-08 -2.4248533e-07 -2.871217e-08 7.7196179e-08 -0.0065493836 0 19289000 -0.0065493836 -0.0065493836 -6.3263842e-08 -2.3687067e-07 -2.807727e-08 7.5156415e-08 -0.0065493836 0 19289056 -0.0065493837 -0.0065493837 -6.2492367e-08 -2.3378386e-07 -2.7728095e-08 7.4034849e-08 -0.0065493837 0 Loop time of 43.8655 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065493603293 -0.00654938367397 -0.00654938367458 Force two-norm initial, final = 1.44025e-05 7.77309e-07 Force max component initial, final = 1.35393e-05 1.56422e-07 Final line search alpha, max atom move = 1 1.56422e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.671 | 39.671 | 39.671 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91229 | 0.91229 | 0.91229 | 0.0 | 2.08 Output | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.05 Modify | 0.051662 | 0.051662 | 0.051662 | 0.0 | 0.12 Other | | 3.207 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19289056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19289056 -0.0065510081 -0.0065510081 -0.0023058117 0.0017822624 -0.0012517631 -0.0074479345 -0.0065510081 0 19289100 -0.0065510115 -0.0065510115 -5.5874236e-06 0.00018745705 -2.9956389e-05 -0.00017426293 -0.0065510115 0 19289200 -0.0065510134 -0.0065510134 -1.2253937e-06 -3.7061367e-06 -8.902074e-07 9.2016309e-07 -0.0065510134 0 19289300 -0.0065510151 -0.0065510151 -1.1889325e-06 -3.9420541e-06 -6.0469914e-07 9.7995555e-07 -0.0065510151 0 19289400 -0.0065510168 -0.0065510168 -1.1537202e-06 -3.8436204e-06 -5.8750671e-07 9.6996645e-07 -0.0065510168 0 19289500 -0.0065510185 -0.0065510185 -1.1197928e-06 -3.7470922e-06 -5.7168915e-07 9.5940296e-07 -0.0065510185 0 19289600 -0.00655102 -0.00655102 -1.0870951e-06 -3.6532451e-06 -5.5638452e-07 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-1.4192728e-07 -5.3200034e-07 -7.9693137e-08 1.8591163e-07 -0.0065510562 0 19298700 -0.0065510563 -0.0065510563 -1.3950074e-07 -5.2292857e-07 -7.8358483e-08 1.8278483e-07 -0.0065510563 0 19298800 -0.0065510563 -0.0065510563 -1.3712848e-07 -5.1405647e-07 -7.7052903e-08 1.7972394e-07 -0.0065510563 0 19298900 -0.0065510564 -0.0065510564 -1.3480902e-07 -5.0537885e-07 -7.5775635e-08 1.7672741e-07 -0.0065510564 0 19299000 -0.0065510565 -0.0065510565 -1.3254097e-07 -4.9689072e-07 -7.4525944e-08 1.7379375e-07 -0.0065510565 0 19299056 -0.0065510566 -0.0065510566 -1.3129281e-07 -4.9221832e-07 -7.3837899e-08 1.721778e-07 -0.0065510566 0 Loop time of 45.1219 on 1 procs for 10000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655100806117 -0.00655105655228 -0.00655105655306 Force two-norm initial, final = 2.09978e-05 8.82192e-07 Force max component initial, final = 1.96941e-05 1.86569e-07 Final line search alpha, max atom move = 1 1.86569e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.711 | 40.711 | 40.711 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1429 | 1.1429 | 1.1429 | 0.0 | 2.53 Output | 0.019827 | 0.019827 | 0.019827 | 0.0 | 0.04 Modify | 0.048305 | 0.048305 | 0.048305 | 0.0 | 0.11 Other | | 3.2 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19299056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19299056 -0.0065530065 -0.0065530065 -0.0027433451 0.0026917339 -0.0015747049 -0.0093470642 -0.0065530065 0 19299100 -0.0065530122 -0.0065530122 -6.7832921e-06 0.00025753468 -5.249081e-05 -0.00022539375 -0.0065530122 0 19299200 -0.0065530155 -0.0065530155 -1.6093832e-06 -4.1768437e-06 -1.3920569e-06 7.4075104e-07 -0.0065530155 0 19299300 -0.0065530185 -0.0065530185 -1.5619708e-06 -4.5448447e-06 -9.793722e-07 8.3830458e-07 -0.0065530185 0 19299400 -0.0065530215 -0.0065530215 -1.5162057e-06 -4.4377986e-06 -9.5312289e-07 8.423044e-07 -0.0065530215 0 19299500 -0.0065530243 -0.0065530243 -1.4721463e-06 -4.3324297e-06 -9.2885819e-07 8.4484911e-07 -0.0065530243 0 19299600 -0.0065530269 -0.0065530269 -1.4297172e-06 -4.2298786e-06 -9.0535075e-07 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-2.7593416e-07 4.1766208e-07 -0.0065530852 0 19305100 -0.0065530856 -0.0065530856 -3.8642257e-07 -1.2991532e-06 -2.7082685e-07 4.1071231e-07 -0.0065530856 0 19305200 -0.006553086 -0.006553086 -3.7901521e-07 -1.275089e-06 -2.6584399e-07 4.0388735e-07 -0.006553086 0 19305300 -0.0065530864 -0.0065530864 -3.7179884e-07 -1.2516006e-06 -2.609821e-07 3.9718615e-07 -0.0065530864 0 19305400 -0.0065530867 -0.0065530867 -3.6476755e-07 -1.2286724e-06 -2.5623776e-07 3.9060755e-07 -0.0065530867 0 19305500 -0.0065530871 -0.0065530871 -3.5791566e-07 -1.2062896e-06 -2.5160767e-07 3.8415033e-07 -0.0065530871 0 19305600 -0.0065530875 -0.0065530875 -3.5123768e-07 -1.1844375e-06 -2.4708868e-07 3.7781317e-07 -0.0065530875 0 19305700 -0.0065530878 -0.0065530878 -3.4472831e-07 -1.163102e-06 -2.4267764e-07 3.7159472e-07 -0.0065530878 0 19305800 -0.0065530882 -0.0065530882 -3.3838244e-07 -1.1422692e-06 -2.3837158e-07 3.6549349e-07 -0.0065530882 0 19305900 -0.0065530885 -0.0065530885 -3.3219514e-07 -1.1219258e-06 -2.3416759e-07 3.5950798e-07 -0.0065530885 0 19306000 -0.0065530888 -0.0065530888 -3.2616165e-07 -1.1020588e-06 -2.3006285e-07 3.5363666e-07 -0.0065530888 0 19306100 -0.0065530891 -0.0065530891 -3.2027739e-07 -1.0826555e-06 -2.2605463e-07 3.4787791e-07 -0.0065530891 0 19306200 -0.0065530894 -0.0065530894 -3.1453792e-07 -1.0637036e-06 -2.2214027e-07 3.422301e-07 -0.0065530894 0 19306300 -0.0065530897 -0.0065530897 -3.0893894e-07 -1.0451912e-06 -2.1831723e-07 3.3669158e-07 -0.0065530897 0 19306400 -0.00655309 -0.00655309 -3.0347633e-07 -1.0271066e-06 -2.1458299e-07 3.3126063e-07 -0.00655309 0 19306500 -0.0065530903 -0.0065530903 -2.9814607e-07 -1.0094387e-06 -2.1093514e-07 3.2593559e-07 -0.0065530903 0 19306600 -0.0065530906 -0.0065530906 -2.9294433e-07 -9.9217632e-07 -2.0737135e-07 3.2071469e-07 -0.0065530906 0 19306700 -0.0065530909 -0.0065530909 -2.8786734e-07 -9.7530891e-07 -2.0388933e-07 3.1559623e-07 -0.0065530909 0 19306800 -0.0065530912 -0.0065530912 -2.8291152e-07 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-2.1094531e-07 -7.1766003e-07 -1.5069004e-07 2.3551414e-07 -0.0065530953 0 19308700 -0.0065530955 -0.0065530955 -2.0774161e-07 -7.0685512e-07 -1.4845658e-07 2.3208687e-07 -0.0065530955 0 19308800 -0.0065530957 -0.0065530957 -2.0460705e-07 -6.962786e-07 -1.4626997e-07 2.2872742e-07 -0.0065530957 0 19308900 -0.0065530959 -0.0065530959 -2.0153978e-07 -6.8592474e-07 -1.4412901e-07 2.2543441e-07 -0.0065530959 0 19309000 -0.0065530961 -0.0065530961 -1.9853802e-07 -6.7578794e-07 -1.4203254e-07 2.222064e-07 -0.0065530961 0 19309056 -0.0065530962 -0.0065530962 -1.9688501e-07 -6.7020411e-07 -1.4087754e-07 2.204266e-07 -0.0065530962 0 Loop time of 43.6803 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065530065464 -0.00655309618417 -0.00655309618598 Force two-norm initial, final = 2.66934e-05 1.34438e-06 Force max component initial, final = 2.47116e-05 3.40438e-07 Final line search alpha, max atom move = 1 3.40438e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.477 | 39.477 | 39.477 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0703 | 1.0703 | 1.0703 | 0.0 | 2.45 Output | 0.044164 | 0.044164 | 0.044164 | 0.0 | 0.10 Modify | 0.027072 | 0.027072 | 0.027072 | 0.0 | 0.06 Other | | 3.062 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19309056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19309056 -0.0065555255 -0.0065555255 -0.0033980205 0.0027256451 -0.0019698397 -0.010949867 -0.0065555255 0 19309100 -0.0065555333 -0.0065555333 -8.2592027e-06 0.00029041806 -5.4090465e-05 -0.0002611052 -0.0065555333 0 19309200 -0.0065555381 -0.0065555381 -1.9177796e-06 -4.1605651e-06 -1.9359729e-06 3.4319927e-07 -0.0065555381 0 19309300 -0.0065555427 -0.0065555427 -1.8614272e-06 -4.5899001e-06 -1.4734009e-06 4.790195e-07 -0.0065555427 0 19309400 -0.0065555471 -0.0065555471 -1.8071376e-06 -4.4863848e-06 -1.4363043e-06 5.0127634e-07 -0.0065555471 0 19309500 -0.0065555513 -0.0065555513 -1.7549109e-06 -4.384242e-06 -1.4016013e-06 5.2111071e-07 -0.0065555513 0 19309600 -0.0065555553 -0.0065555553 -1.7046538e-06 -4.284758e-06 -1.3679307e-06 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19318600 -0.006555668 -0.006555668 -2.7325537e-07 -8.0082558e-07 -2.5186291e-07 2.3292238e-07 -0.006555668 0 19318700 -0.0065556684 -0.0065556684 -2.6944056e-07 -7.8964317e-07 -2.4839831e-07 2.297198e-07 -0.0065556684 0 19318800 -0.0065556688 -0.0065556688 -2.6570578e-07 -7.7869029e-07 -2.4500441e-07 2.2657737e-07 -0.0065556688 0 19318900 -0.0065556692 -0.0065556692 -2.6204888e-07 -7.6796126e-07 -2.4167943e-07 2.2349405e-07 -0.0065556692 0 19319000 -0.0065556696 -0.0065556696 -2.5846787e-07 -7.5745064e-07 -2.3842169e-07 2.2046872e-07 -0.0065556696 0 19319056 -0.0065556698 -0.0065556698 -2.5649489e-07 -7.5165807e-07 -2.3662608e-07 2.1879948e-07 -0.0065556698 0 Loop time of 43.7748 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655552551438 -0.00655566977233 -0.00655566977602 Force two-norm initial, final = 3.10937e-05 1.92236e-06 Force max component initial, final = 2.89429e-05 4.88931e-07 Final line search alpha, max atom move = 1 4.88931e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.471 | 39.471 | 39.471 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0317 | 1.0317 | 1.0317 | 0.0 | 2.36 Output | 0.003412 | 0.003412 | 0.003412 | 0.0 | 0.01 Modify | 0.088342 | 0.088342 | 0.088342 | 0.0 | 0.20 Other | | 3.18 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19319056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19319056 -0.0065584342 -0.0065584342 -0.0038352764 0.002849854 -0.0024525697 -0.011903113 -0.0065584342 0 19319100 -0.0065584436 -0.0065584436 -9.1484583e-06 0.00032474213 -6.9786365e-05 -0.00028240114 -0.0065584436 0 19319200 -0.0065584498 -0.0065584498 -2.06494e-06 -3.4340884e-06 -2.6049426e-06 -1.557889e-07 -0.0065584498 0 19319300 -0.0065584557 -0.0065584557 -2.0045312e-06 -3.9574462e-06 -2.0675462e-06 1.1398939e-08 -0.0065584557 0 19319400 -0.0065584614 -0.0065584614 -1.9464101e-06 -3.8711384e-06 -2.018332e-06 5.0240115e-08 -0.0065584614 0 19319500 -0.0065584668 -0.0065584668 -1.8905314e-06 -3.7855451e-06 -1.971976e-06 8.5926827e-08 -0.0065584668 0 19319600 -0.0065584721 -0.0065584721 -1.8367922e-06 -3.7021614e-06 -1.9269276e-06 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-3.1745355e-07 -7.4467597e-07 -3.844527e-07 1.7676804e-07 -0.0065586316 0 19328700 -0.0065586322 -0.0065586322 -3.1335232e-07 -7.3488142e-07 -3.7945294e-07 1.7427739e-07 -0.0065586322 0 19328800 -0.0065586328 -0.0065586328 -3.0933474e-07 -7.2528286e-07 -3.7455287e-07 1.7183151e-07 -0.0065586328 0 19328900 -0.0065586335 -0.0065586335 -3.0539861e-07 -7.1587558e-07 -3.6975004e-07 1.694298e-07 -0.0065586335 0 19329000 -0.0065586341 -0.0065586341 -3.0154182e-07 -7.0665497e-07 -3.6504213e-07 1.6707163e-07 -0.0065586341 0 19329056 -0.0065586345 -0.0065586345 -2.9941591e-07 -7.0157129e-07 -3.6244629e-07 1.6576986e-07 -0.0065586345 0 Loop time of 43.9609 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065584342284 -0.00655863444675 -0.00655863445292 Force two-norm initial, final = 3.39445e-05 2.48352e-06 Force max component initial, final = 3.14544e-05 6.19022e-07 Final line search alpha, max atom move = 1 6.19022e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.462 | 39.462 | 39.462 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1379 | 1.1379 | 1.1379 | 0.0 | 2.59 Output | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.01 Modify | 0.072042 | 0.072042 | 0.072042 | 0.0 | 0.16 Other | | 3.286 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19329056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19329056 -0.0065612138 -0.0065612138 -0.0035050176 0.0037476879 -0.0024945499 -0.011768191 -0.0065612138 0 19329100 -0.0065612238 -0.0065612238 -8.4138158e-06 0.00036873998 -0.00010216618 -0.00029181525 -0.0065612238 0 19329200 -0.0065612305 -0.0065612305 -1.9588543e-06 -1.9861014e-06 -3.2951706e-06 -5.9529079e-07 -0.0065612305 0 19329300 -0.0065612369 -0.0065612369 -1.9023922e-06 -2.6506729e-06 -2.6474192e-06 -4.0908452e-07 -0.0065612369 0 19329400 -0.0065612431 -0.0065612431 -1.8481136e-06 -2.5943114e-06 -2.5873795e-06 -3.6265001e-07 -0.0065612431 0 19329500 -0.006561249 -0.006561249 -1.7959464e-06 -2.5376453e-06 -2.5306897e-06 -3.1950413e-07 -0.006561249 0 19329600 -0.0065612548 -0.0065612548 -1.7457928e-06 -2.4824821e-06 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0 19337700 -0.0065614366 -0.0065614366 -3.6907423e-07 -5.9904864e-07 -5.9594531e-07 8.7771246e-08 -0.0065614366 0 19337800 -0.0065614376 -0.0065614376 -3.6437349e-07 -5.9116752e-07 -5.880984e-07 8.6145455e-08 -0.0065614376 0 19337900 -0.0065614386 -0.0065614386 -3.5977082e-07 -5.8344607e-07 -5.8041062e-07 8.4544231e-08 -0.0065614386 0 19338000 -0.0065614395 -0.0065614395 -3.5526355e-07 -5.7588038e-07 -5.7287808e-07 8.2967813e-08 -0.0065614395 0 19338100 -0.0065614405 -0.0065614405 -3.5084912e-07 -5.6846669e-07 -5.6549701e-07 8.1416334e-08 -0.0065614405 0 19338200 -0.0065614414 -0.0065614414 -3.4652504e-07 -5.6120132e-07 -5.5826373e-07 7.9889939e-08 -0.0065614414 0 19338300 -0.0065614423 -0.0065614423 -3.4228888e-07 -5.5408065e-07 -5.5117467e-07 7.8388679e-08 -0.0065614423 0 19338400 -0.0065614433 -0.0065614433 -3.3813832e-07 -5.4710121e-07 -5.4422632e-07 7.6912577e-08 -0.0065614433 0 19338500 -0.0065614442 -0.0065614442 -3.3407109e-07 -5.4025961e-07 -5.3741532e-07 7.5461657e-08 -0.0065614442 0 19338600 -0.0065614451 -0.0065614451 -3.30085e-07 -5.3355251e-07 -5.3073834e-07 7.4035859e-08 -0.0065614451 0 19338700 -0.006561446 -0.006561446 -3.2617794e-07 -5.2697672e-07 -5.2419219e-07 7.263509e-08 -0.006561446 0 19338800 -0.0065614468 -0.0065614468 -3.2234784e-07 -5.2052908e-07 -5.1777371e-07 7.1259275e-08 -0.0065614468 0 19338900 -0.0065614477 -0.0065614477 -3.1859273e-07 -5.1420655e-07 -5.1147989e-07 6.9908259e-08 -0.0065614477 0 19339000 -0.0065614486 -0.0065614486 -3.1491065e-07 -5.0800614e-07 -5.0530773e-07 6.8581918e-08 -0.0065614486 0 19339056 -0.006561449 -0.006561449 -3.1287989e-07 -5.0458617e-07 -5.0190339e-07 6.7849876e-08 -0.006561449 0 Loop time of 43.9854 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065612137965 -0.00656144902649 -0.00656144903499 Force two-norm initial, final = 3.4309e-05 2.91612e-06 Force max component initial, final = 3.10888e-05 7.08061e-07 Final line search alpha, max atom move = 1 7.08061e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83687 | 0.83687 | 0.83687 | 0.0 | 1.90 Output | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 0.01 Modify | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.25 Other | | 3.458 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19339056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19339056 -0.0065639354 -0.0065639354 -0.0033404966 0.0033572681 -0.0026200423 -0.010758716 -0.0065639354 0 19339100 -0.0065639441 -0.0065639441 -7.7675324e-06 0.00034930848 -0.00010718023 -0.00026543085 -0.0065639441 0 19339200 -0.0065639504 -0.0065639504 -1.6654766e-06 -4.3757222e-07 -3.7527109e-06 -8.0614658e-07 -0.0065639504 0 19339300 -0.0065639565 -0.0065639565 -1.6185338e-06 -1.1111391e-06 -3.116122e-06 -6.2834041e-07 -0.0065639565 0 19339400 -0.0065639623 -0.0065639623 -1.5735104e-06 -1.0875447e-06 -3.0483044e-06 -5.846822e-07 -0.0065639623 0 19339500 -0.006563968 -0.006563968 -1.5302486e-06 -1.0629261e-06 -2.983907e-06 -5.4391287e-07 -0.006563968 0 19339600 -0.0065639734 -0.0065639734 -1.488666e-06 -1.0390475e-06 -2.9211719e-06 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-0.00656417587606 Force two-norm initial, final = 3.16008e-05 3.17369e-06 Force max component initial, final = 2.84143e-05 7.46822e-07 Final line search alpha, max atom move = 1 7.46822e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.461 | 39.461 | 39.461 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1597 | 1.1597 | 1.1597 | 0.0 | 2.63 Output | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 0.01 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.34 Other | | 3.239 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19349056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19349056 -0.0065661141 -0.0065661141 -0.0025576139 0.0032209396 -0.0025869967 -0.0083067845 -0.0065661141 0 19349100 -0.00656612 -0.00656612 -5.8445809e-06 0.00031850636 -0.00012782737 -0.00020821273 -0.00656612 0 19349200 -0.0065661246 -0.0065661246 -1.1723339e-06 9.0180545e-07 -3.7631321e-06 -6.5567494e-07 -0.0065661246 0 19349300 -0.0065661291 -0.0065661291 -1.1414241e-06 2.2656831e-07 -3.1354207e-06 -5.1542006e-07 -0.0065661291 0 19349400 -0.0065661334 -0.0065661334 -1.1118632e-06 2.2179093e-07 -3.0693071e-06 -4.8807344e-07 -0.0065661334 0 19349500 -0.0065661376 -0.0065661376 -1.0834397e-06 2.1870783e-07 -3.006482e-06 -4.6254496e-07 -0.0065661376 0 19349600 -0.0065661416 -0.0065661416 -1.0561004e-06 2.1558886e-07 -2.9452503e-06 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-0.0065663092 -2.6210319e-07 4.1921976e-08 -7.2232047e-07 -1.0591108e-07 -0.0065663092 0 19358700 -0.0065663103 -0.0065663103 -2.5967379e-07 4.1237137e-08 -7.1448376e-07 -1.0577474e-07 -0.0065663103 0 19358800 -0.0065663113 -0.0065663113 -2.5728721e-07 4.0566923e-08 -7.0679362e-07 -1.0563492e-07 -0.0065663113 0 19358900 -0.0065663123 -0.0065663123 -2.549424e-07 3.9911009e-08 -6.9924663e-07 -1.0549157e-07 -0.0065663123 0 19359000 -0.0065663133 -0.0065663133 -2.5263832e-07 3.926906e-08 -6.9183941e-07 -1.0534461e-07 -0.0065663133 0 19359056 -0.0065663139 -0.0065663139 -2.5136546e-07 3.8915554e-08 -6.8775121e-07 -1.0526071e-07 -0.0065663139 0 Loop time of 44.0875 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656611405126 -0.0065663138576 -0.00656631386756 Force two-norm initial, final = 2.54414e-05 3.15631e-06 Force max component initial, final = 2.1933e-05 7.10614e-07 Final line search alpha, max atom move = 1 7.10614e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.71 | 39.71 | 39.71 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93896 | 0.93896 | 0.93896 | 0.0 | 2.13 Output | 0.0034821 | 0.0034821 | 0.0034821 | 0.0 | 0.01 Modify | 0.092495 | 0.092495 | 0.092495 | 0.0 | 0.21 Other | | 3.342 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19359056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19359056 -0.0065673411 -0.0065673411 -0.001317091 0.0028071184 -0.0023702343 -0.0043881572 -0.0065673411 0 19359100 -0.0065673437 -0.0065673437 -3.0617335e-06 0.00024992689 -0.00014569205 -0.00011342003 -0.0065673437 0 19359200 -0.006567346 -0.006567346 -6.0823674e-07 1.325158e-06 -2.874651e-06 -2.752172e-07 -0.006567346 0 19359300 -0.0065673482 -0.0065673482 -5.9518175e-07 7.3384172e-07 -2.3210051e-06 -1.9838181e-07 -0.0065673482 0 19359400 -0.0065673504 -0.0065673504 -5.8279367e-07 7.1813284e-07 -2.2745667e-06 -1.9194719e-07 -0.0065673504 0 19359500 -0.0065673525 -0.0065673525 -5.7083671e-07 7.0425955e-07 -2.2307129e-06 -1.8605677e-07 -0.0065673525 0 19359600 -0.0065673546 -0.0065673546 -5.5929137e-07 6.9069841e-07 -2.1879711e-06 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-0.0065674631 -0.0065674631 -1.8730302e-07 1.7744204e-07 -6.2339281e-07 -1.1595831e-07 -0.0065674631 0 19368700 -0.0065674639 -0.0065674639 -1.8593485e-07 1.7559253e-07 -6.1764601e-07 -1.1575106e-07 -0.0065674639 0 19368800 -0.0065674647 -0.0065674647 -1.8458754e-07 1.7377752e-07 -6.1200029e-07 -1.1553984e-07 -0.0065674647 0 19368900 -0.0065674655 -0.0065674655 -1.8326062e-07 1.719962e-07 -6.0645334e-07 -1.1532472e-07 -0.0065674655 0 19369000 -0.0065674663 -0.0065674663 -1.8195362e-07 1.7024778e-07 -6.0100282e-07 -1.1510583e-07 -0.0065674663 0 19369056 -0.0065674667 -0.0065674667 -1.8123025e-07 1.6928275e-07 -5.9799186e-07 -1.1498163e-07 -0.0065674667 0 Loop time of 44.1416 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656734110357 -0.00656746671773 -0.00656746672566 Force two-norm initial, final = 1.58529e-05 2.81515e-06 Force max component initial, final = 1.15841e-05 5.83103e-07 Final line search alpha, max atom move = 1 5.83103e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.103 | 40.103 | 40.103 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0132 | 1.0132 | 1.0132 | 0.0 | 2.30 Output | 0.0035264 | 0.0035264 | 0.0035264 | 0.0 | 0.01 Modify | 0.027117 | 0.027117 | 0.027117 | 0.0 | 0.06 Other | | 2.995 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19369056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19369056 -0.0065672576 -0.0065672576 0.00032079732 0.0020974421 -0.0019595905 0.00082454036 -0.0065672576 0 19369100 -0.0065672585 -0.0065672585 3.4194716e-07 0.00014369966 -0.00015710397 1.4430154e-05 -0.0065672585 0 19369200 -0.0065672592 -0.0065672592 -1.3556271e-07 5.1556112e-07 -7.5612572e-07 -1.6612352e-07 -0.0065672592 0 19369300 -0.0065672599 -0.0065672599 -1.3510509e-07 1.06852e-07 -3.5569841e-07 -1.5646888e-07 -0.0065672599 0 19369400 -0.0065672607 -0.0065672607 -1.3483995e-07 1.0687889e-07 -3.565665e-07 -1.5483226e-07 -0.0065672607 0 19369500 -0.0065672614 -0.0065672614 -1.3456784e-07 1.0797112e-07 -3.5839458e-07 -1.5328007e-07 -0.0065672614 0 19369600 -0.0065672621 -0.0065672621 -1.3428849e-07 1.0901048e-07 -3.6010906e-07 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final = 5.53639e-06 4.32169e-07 Final line search alpha, max atom move = 1 4.32169e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.616 | 39.616 | 39.616 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96305 | 0.96305 | 0.96305 | 0.0 | 2.19 Output | 0.0034127 | 0.0034127 | 0.0034127 | 0.0 | 0.01 Modify | 0.051743 | 0.051743 | 0.051743 | 0.0 | 0.12 Other | | 3.402 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19379056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19379056 -0.0065656961 -0.0065656961 0.0021659738 0.0011393758 -0.0013948061 0.0067533518 -0.0065656961 0 19379100 -0.0065656989 -0.0065656989 3.9958239e-06 1.168759e-05 -0.00015913162 0.0001594315 -0.0065656989 0 19379200 -0.0065657006 -0.0065657006 1.419334e-07 -1.023784e-06 2.5174687e-06 -1.0678845e-06 -0.0065657006 0 19379300 -0.0065657021 -0.0065657021 1.412528e-07 -1.1761969e-06 2.6912503e-06 -1.091295e-06 -0.0065657021 0 19379400 -0.0065657036 -0.0065657036 1.4027116e-07 -1.140334e-06 2.6117126e-06 -1.0505651e-06 -0.0065657036 0 19379500 -0.0065657051 -0.0065657051 1.3906608e-07 -1.1051205e-06 2.5340466e-06 -1.0117278e-06 -0.0065657051 0 19379600 -0.0065657064 -0.0065657064 1.3766087e-07 -1.0710997e-06 2.4587714e-06 -9.7468909e-07 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19388700 -0.0065657491 -0.0065657491 -1.2413469e-08 -7.2978271e-08 1.4084031e-07 -1.0510245e-07 -0.0065657491 0 19388800 -0.0065657493 -0.0065657493 -1.2963722e-08 -7.0706721e-08 1.3535229e-07 -1.0353674e-07 -0.0065657493 0 19388900 -0.0065657496 -0.0065657496 -1.3499811e-08 -6.8492401e-08 1.3000281e-07 -1.0200984e-07 -0.0065657496 0 19389000 -0.0065657498 -0.0065657498 -1.4022104e-08 -6.633373e-08 1.2478806e-07 -1.0052065e-07 -0.0065657498 0 19389056 -0.0065657499 -0.0065657499 -1.4308682e-08 -6.5148592e-08 1.2192526e-07 -9.9702716e-08 -0.0065657499 0 Loop time of 43.8494 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656569611175 -0.00656574991824 -0.00656574992058 Force two-norm initial, final = 1.89166e-05 1.53084e-06 Force max component initial, final = 1.78263e-05 3.06681e-07 Final line search alpha, max atom move = 1 3.06681e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86533 | 0.86533 | 0.86533 | 0.0 | 1.97 Output | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.05 Modify | 0.010878 | 0.010878 | 0.010878 | 0.0 | 0.02 Other | | 3.522 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19389056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19389056 -0.0065627801 -0.0065627801 0.003929948 5.8552309e-05 -0.00076673208 0.012498024 -0.0065627801 0 19389100 -0.0065627891 -0.0065627891 7.4983426e-06 -0.00012336794 -0.00015137281 0.00029723577 -0.0065627891 0 19389200 -0.0065627946 -0.0065627946 2.7222874e-07 -2.0609622e-06 6.2832881e-06 -3.4056397e-06 -0.0065627946 0 19389300 -0.0065627998 -0.0065627998 2.8121661e-07 -1.9528387e-06 6.1925846e-06 -3.396096e-06 -0.0065627998 0 19389400 -0.0065628048 -0.0065628048 2.8910121e-07 -1.8896538e-06 6.0141042e-06 -3.2571467e-06 -0.0065628048 0 19389500 -0.0065628095 -0.0065628095 2.957646e-07 -1.8289175e-06 5.8413573e-06 -3.125146e-06 -0.0065628095 0 19389600 -0.0065628139 -0.0065628139 3.0131038e-07 -1.7705432e-06 5.6742261e-06 -2.9997518e-06 -0.0065628139 0 19389700 -0.0065628181 -0.0065628181 3.0583441e-07 -1.7144229e-06 5.5125118e-06 -2.8805856e-06 -0.0065628181 0 19389800 -0.0065628221 -0.0065628221 3.0942529e-07 -1.6604543e-06 5.356023e-06 -2.7672928e-06 -0.0065628221 0 19389900 -0.0065628259 -0.0065628259 3.121649e-07 -1.6085405e-06 5.2045757e-06 -2.6595405e-06 -0.0065628259 0 19390000 -0.0065628295 -0.0065628295 3.1412886e-07 -1.5585895e-06 5.0579928e-06 -2.5570167e-06 -0.0065628295 0 19390100 -0.0065628329 -0.0065628329 3.1538704e-07 -1.5105142e-06 4.916104e-06 -2.4594287e-06 -0.0065628329 0 19390200 -0.0065628361 -0.0065628361 3.1600396e-07 -1.4642318e-06 4.7787454e-06 -2.3665017e-06 -0.0065628361 0 19390300 -0.0065628392 -0.0065628392 3.1603915e-07 -1.4196638e-06 4.6457591e-06 -2.2779779e-06 -0.0065628392 0 19390400 -0.0065628421 -0.0065628421 3.1554756e-07 -1.3767358e-06 4.5169935e-06 -2.193615e-06 -0.0065628421 0 19390500 -0.0065628449 -0.0065628449 3.1457988e-07 -1.3353769e-06 4.3923022e-06 -2.1131856e-06 -0.0065628449 0 19390600 -0.0065628476 -0.0065628476 3.1318283e-07 -1.29552e-06 4.2715445e-06 -2.036476e-06 -0.0065628476 0 19390700 -0.0065628501 -0.0065628501 3.1139951e-07 -1.2571011e-06 4.154585e-06 -1.9632853e-06 -0.0065628501 0 19390800 -0.0065628525 -0.0065628525 3.092696e-07 -1.2200594e-06 4.0412931e-06 -1.8934249e-06 -0.0065628525 0 19390900 -0.0065628548 -0.0065628548 3.0682964e-07 -1.1843372e-06 3.9315432e-06 -1.826717e-06 -0.0065628548 0 19391000 -0.006562857 -0.006562857 3.0411329e-07 -1.1498794e-06 3.8252141e-06 -1.7629948e-06 -0.006562857 0 19391100 -0.0065628591 -0.0065628591 3.0115149e-07 -1.1166338e-06 3.7221894e-06 -1.7021011e-06 -0.0065628591 0 19391200 -0.006562861 -0.006562861 2.979727e-07 -1.0845504e-06 3.6223566e-06 -1.6438881e-06 -0.006562861 0 19391300 -0.0065628629 -0.0065628629 2.9460308e-07 -1.0535817e-06 3.5256075e-06 -1.5882165e-06 -0.0065628629 0 19391400 -0.0065628648 -0.0065628648 2.9106661e-07 -1.0236826e-06 3.4318377e-06 -1.5349552e-06 -0.0065628648 0 19391500 -0.0065628665 -0.0065628665 2.8738536e-07 -9.9480997e-07 3.3409468e-06 -1.4839807e-06 -0.0065628665 0 19391600 -0.0065628682 -0.0065628682 2.8357952e-07 -9.6692263e-07 3.2528377e-06 -1.4351766e-06 -0.0065628682 0 19391700 -0.0065628698 -0.0065628698 2.7966759e-07 -9.3998136e-07 3.1674173e-06 -1.3884331e-06 -0.0065628698 0 19391800 -0.0065628713 -0.0065628713 2.7566653e-07 -9.1394879e-07 3.0845953e-06 -1.3436469e-06 -0.0065628713 0 19391900 -0.0065628727 -0.0065628727 2.7159184e-07 -8.8878917e-07 3.004285e-06 -1.3007203e-06 -0.0065628727 0 19392000 -0.0065628741 -0.0065628741 2.6745765e-07 -8.6446845e-07 2.9264026e-06 -1.2595613e-06 -0.0065628741 0 19392100 -0.0065628755 -0.0065628755 2.6327689e-07 -8.4095404e-07 2.8508676e-06 -1.2200829e-06 -0.0065628755 0 19392200 -0.0065628768 -0.0065628768 2.5906135e-07 -8.1821485e-07 2.777602e-06 -1.1822031e-06 -0.0065628768 0 19392300 -0.006562878 -0.006562878 2.5482173e-07 -7.9622114e-07 2.7065307e-06 -1.1458444e-06 -0.006562878 0 19392400 -0.0065628792 -0.0065628792 2.5056776e-07 -7.749445e-07 2.6375814e-06 -1.1109336e-06 -0.0065628792 0 19392500 -0.0065628803 -0.0065628803 2.4630831e-07 -7.5435776e-07 2.5706842e-06 -1.0774015e-06 -0.0065628803 0 19392600 -0.0065628814 -0.0065628814 2.4205136e-07 -7.3443492e-07 2.5057718e-06 -1.0451828e-06 -0.0065628814 0 19392700 -0.0065628825 -0.0065628825 2.3780414e-07 -7.1515114e-07 2.442779e-06 -1.0142155e-06 -0.0065628825 0 19392800 -0.0065628835 -0.0065628835 2.3357321e-07 -6.9648259e-07 2.3816433e-06 -9.8444109e-07 -0.0065628835 0 19392900 -0.0065628845 -0.0065628845 2.2936442e-07 -6.7840651e-07 2.322304e-06 -9.5580425e-07 -0.0065628845 0 19393000 -0.0065628855 -0.0065628855 2.2518306e-07 -6.6090107e-07 2.2647028e-06 -9.2825254e-07 -0.0065628855 0 19393100 -0.0065628864 -0.0065628864 2.2103384e-07 -6.4394538e-07 2.2087832e-06 -9.0173632e-07 -0.0065628864 0 19393200 -0.0065628872 -0.0065628872 2.1692099e-07 -6.275194e-07 2.1544909e-06 -8.7620856e-07 -0.0065628872 0 19393300 -0.0065628881 -0.0065628881 2.1284823e-07 -6.1160397e-07 2.1017734e-06 -8.5162469e-07 -0.0065628881 0 19393400 -0.0065628889 -0.0065628889 2.0881888e-07 -5.9618067e-07 2.0505798e-06 -8.279425e-07 -0.0065628889 0 19393500 -0.0065628897 -0.0065628897 2.0483586e-07 -5.8123187e-07 2.0008613e-06 -8.0512191e-07 -0.0065628897 0 19393600 -0.0065628905 -0.0065628905 2.0090171e-07 -5.6674064e-07 1.9525707e-06 -7.8312493e-07 -0.0065628905 0 19393700 -0.0065628912 -0.0065628912 1.9701864e-07 -5.5269077e-07 1.9056622e-06 -7.6191552e-07 -0.0065628912 0 19393800 -0.0065628919 -0.0065628919 1.9318856e-07 -5.3906667e-07 1.8600918e-06 -7.4145947e-07 -0.0065628919 0 19393900 -0.0065628926 -0.0065628926 1.8941311e-07 -5.258534e-07 1.815817e-06 -7.2172427e-07 -0.0065628926 0 19394000 -0.0065628933 -0.0065628933 1.8569366e-07 -5.130366e-07 1.7727966e-06 -7.0267906e-07 -0.0065628933 0 19394100 -0.0065628939 -0.0065628939 1.8203132e-07 -5.0060249e-07 1.730991e-06 -6.8429452e-07 -0.0065628939 0 19394200 -0.0065628946 -0.0065628946 1.7842704e-07 -4.8853784e-07 1.6903617e-06 -6.6654278e-07 -0.0065628946 0 19394300 -0.0065628952 -0.0065628952 1.7488152e-07 -4.7682992e-07 1.6508718e-06 -6.4939733e-07 -0.0065628952 0 19394400 -0.0065628958 -0.0065628958 1.7139532e-07 -4.6546651e-07 1.6124854e-06 -6.3283297e-07 -0.0065628958 0 19394500 -0.0065628964 -0.0065628964 1.6796882e-07 -4.5443586e-07 1.5751681e-06 -6.1682573e-07 -0.0065628964 0 19394600 -0.0065628969 -0.0065628969 1.6460226e-07 -4.4372668e-07 1.5388862e-06 -6.0135278e-07 -0.0065628969 0 19394700 -0.0065628975 -0.0065628975 1.6129573e-07 -4.3332813e-07 1.5036077e-06 -5.8639237e-07 -0.0065628975 0 19394800 -0.006562898 -0.006562898 1.5804921e-07 -4.2322973e-07 1.4693012e-06 -5.7192383e-07 -0.006562898 0 19394900 -0.0065628985 -0.0065628985 1.5486257e-07 -4.1342146e-07 1.4359366e-06 -5.5792742e-07 -0.0065628985 0 19395000 -0.006562899 -0.006562899 1.517356e-07 -4.0389364e-07 1.4034848e-06 -5.4438435e-07 -0.006562899 0 19395100 -0.0065628995 -0.0065628995 1.4866796e-07 -3.9463697e-07 1.3719176e-06 -5.3127672e-07 -0.0065628995 0 19395200 -0.0065629 -0.0065629 1.4565927e-07 -3.8564249e-07 1.3412077e-06 -5.1858745e-07 -0.0065629 0 19395300 -0.0065629004 -0.0065629004 1.4270904e-07 -3.769016e-07 1.3113289e-06 -5.0630022e-07 -0.0065629004 0 19395400 -0.0065629009 -0.0065629009 1.3981675e-07 -3.6840598e-07 1.2822557e-06 -4.9439949e-07 -0.0065629009 0 19395500 -0.0065629013 -0.0065629013 1.3698182e-07 -3.6014762e-07 1.2539635e-06 -4.828704e-07 -0.0065629013 0 19395600 -0.0065629018 -0.0065629018 1.3420359e-07 -3.5211886e-07 1.2264284e-06 -4.7169881e-07 -0.0065629018 0 19395700 -0.0065629022 -0.0065629022 1.3148138e-07 -3.4431225e-07 1.1996275e-06 -4.6087113e-07 -0.0065629022 0 19395800 -0.0065629026 -0.0065629026 1.2881447e-07 -3.3672066e-07 1.1735386e-06 -4.5037448e-07 -0.0065629026 0 19395900 -0.006562903 -0.006562903 1.2620212e-07 -3.2933718e-07 1.14814e-06 -4.4019644e-07 -0.006562903 0 19396000 -0.0065629034 -0.0065629034 1.2364353e-07 -3.2215517e-07 1.123411e-06 -4.3032522e-07 -0.0065629034 0 19396100 -0.0065629037 -0.0065629037 1.2113788e-07 -3.1516825e-07 1.0993314e-06 -4.2074952e-07 -0.0065629037 0 19396200 -0.0065629041 -0.0065629041 1.1868436e-07 -3.0837024e-07 1.0758818e-06 -4.1145851e-07 -0.0065629041 0 19396300 -0.0065629045 -0.0065629045 1.1628212e-07 -3.0175515e-07 1.0530433e-06 -4.0244182e-07 -0.0065629045 0 19396400 -0.0065629048 -0.0065629048 1.139303e-07 -2.9531728e-07 1.0307978e-06 -3.9368958e-07 -0.0065629048 0 19396500 -0.0065629052 -0.0065629052 1.1162803e-07 -2.8905107e-07 1.0091274e-06 -3.8519229e-07 -0.0065629052 0 19396600 -0.0065629055 -0.0065629055 1.0937442e-07 -2.8295116e-07 9.8801528e-07 -3.7694087e-07 -0.0065629055 0 19396700 -0.0065629058 -0.0065629058 1.071686e-07 -2.7701241e-07 9.6744481e-07 -3.689266e-07 -0.0065629058 0 19396800 -0.0065629062 -0.0065629062 1.0500968e-07 -2.7122984e-07 9.4740002e-07 -3.6114114e-07 -0.0065629062 0 19396900 -0.0065629065 -0.0065629065 1.0289676e-07 -2.6559864e-07 9.2786543e-07 -3.5357652e-07 -0.0065629065 0 19397000 -0.0065629068 -0.0065629068 1.0082897e-07 -2.6011416e-07 9.088261e-07 -3.4622504e-07 -0.0065629068 0 19397100 -0.0065629071 -0.0065629071 9.8805398e-08 -2.5477194e-07 8.902675e-07 -3.3907937e-07 -0.0065629071 0 19397200 -0.0065629074 -0.0065629074 9.6825191e-08 -2.4956762e-07 8.7217563e-07 -3.3213243e-07 -0.0065629074 0 19397300 -0.0065629077 -0.0065629077 9.4887444e-08 -2.4449706e-07 8.5453688e-07 -3.2537749e-07 -0.0065629077 0 19397400 -0.006562908 -0.006562908 9.299131e-08 -2.395562e-07 8.3733813e-07 -3.18808e-07 -0.006562908 0 19397500 -0.0065629083 -0.0065629083 9.1135912e-08 -2.3474113e-07 8.2056663e-07 -3.1241776e-07 -0.0065629083 0 19397600 -0.0065629085 -0.0065629085 8.9320407e-08 -2.300481e-07 8.0421005e-07 -3.0620074e-07 -0.0065629085 0 19397700 -0.0065629088 -0.0065629088 8.7543927e-08 -2.2547346e-07 7.8825646e-07 -3.0015123e-07 -0.0065629088 0 19397800 -0.0065629091 -0.0065629091 8.5805653e-08 -2.2101368e-07 7.7269429e-07 -2.9426365e-07 -0.0065629091 0 19397900 -0.0065629093 -0.0065629093 8.4104754e-08 -2.1666539e-07 7.5751236e-07 -2.8853271e-07 -0.0065629093 0 19398000 -0.0065629096 -0.0065629096 8.244042e-08 -2.1242526e-07 7.426998e-07 -2.8295328e-07 -0.0065629096 0 19398100 -0.0065629098 -0.0065629098 8.0811831e-08 -2.0829015e-07 7.2824612e-07 -2.7752047e-07 -0.0065629098 0 19398200 -0.0065629101 -0.0065629101 7.9218214e-08 -2.0425695e-07 7.1414113e-07 -2.7222953e-07 -0.0065629101 0 19398300 -0.0065629103 -0.0065629103 7.76588e-08 -2.0032269e-07 7.0037499e-07 -2.6707591e-07 -0.0065629103 0 19398400 -0.0065629106 -0.0065629106 7.6132793e-08 -1.9648452e-07 6.8693813e-07 -2.6205524e-07 -0.0065629106 0 19398500 -0.0065629108 -0.0065629108 7.463946e-08 -1.9273964e-07 6.7382131e-07 -2.571633e-07 -0.0065629108 0 19398600 -0.006562911 -0.006562911 7.3178059e-08 -1.8908535e-07 6.6101556e-07 -2.5239603e-07 -0.006562911 0 19398700 -0.0065629113 -0.0065629113 7.1747863e-08 -1.8551905e-07 6.4851219e-07 -2.4774955e-07 -0.0065629113 0 19398800 -0.0065629115 -0.0065629115 7.034816e-08 -1.8203823e-07 6.3630277e-07 -2.4322006e-07 -0.0065629115 0 19398900 -0.0065629117 -0.0065629117 6.8978255e-08 -1.7864043e-07 6.2437914e-07 -2.3880394e-07 -0.0065629117 0 19399000 -0.0065629119 -0.0065629119 6.763744e-08 -1.7532334e-07 6.1273339e-07 -2.3449773e-07 -0.0065629119 0 19399056 -0.0065629121 -0.0065629121 6.6899052e-08 -1.7350013e-07 6.0633027e-07 -2.3213299e-07 -0.0065629121 0 Loop time of 44.0479 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656278011611 -0.00656291205751 -0.00656291205966 Force two-norm initial, final = 3.3938e-05 1.46296e-06 Force max component initial, final = 3.29943e-05 2.50949e-07 Final line search alpha, max atom move = 1 2.50949e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0037 | 1.0037 | 1.0037 | 0.0 | 2.28 Output | 0.023971 | 0.023971 | 0.023971 | 0.0 | 0.05 Modify | 0.051672 | 0.051672 | 0.051672 | 0.0 | 0.12 Other | | 3.282 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19399056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19399056 -0.0065588895 -0.0065588895 0.0053322547 -0.00097411255 -0.00018380258 0.017154679 -0.0065588895 0 19399100 -0.0065589066 -0.0065589066 1.049697e-05 -0.00023697797 -0.00013636859 0.00040483747 -0.0065589066 0 19399200 -0.0065589176 -0.0065589176 4.1293986e-07 -1.5512379e-06 9.5698082e-06 -6.7797507e-06 -0.0065589176 0 19399300 -0.006558928 -0.006558928 4.3360074e-07 -1.2571181e-06 9.2327406e-06 -6.6748203e-06 -0.006558928 0 19399400 -0.0065589378 -0.0065589378 4.5205882e-07 -1.2079226e-06 8.9604349e-06 -6.3963359e-06 -0.0065589378 0 19399500 -0.0065589471 -0.0065589471 4.6798044e-07 -1.1615846e-06 8.6978724e-06 -6.1323465e-06 -0.0065589471 0 19399600 -0.0065589559 -0.0065589559 4.8158432e-07 -1.1175038e-06 8.4443316e-06 -5.8820748e-06 -0.0065589559 0 19399700 -0.0065589642 -0.0065589642 4.930725e-07 -1.0755499e-06 8.1994678e-06 -5.6447004e-06 -0.0065589642 0 19399800 -0.0065589721 -0.0065589721 5.0263112e-07 -1.0356022e-06 7.962952e-06 -5.4194565e-06 -0.0065589721 0 19399900 -0.0065589796 -0.0065589796 5.1043166e-07 -9.9754739e-07 7.7344687e-06 -5.2056263e-06 -0.0065589796 0 19400000 -0.0065589867 -0.0065589867 5.1663208e-07 -9.6127959e-07 7.5137156e-06 -5.0025398e-06 -0.0065589867 0 19400100 -0.0065589935 -0.0065589935 5.213778e-07 -9.2669949e-07 7.3004029e-06 -4.80957e-06 -0.0065589935 0 19400200 -0.0065589999 -0.0065589999 5.2480273e-07 -8.9371402e-07 7.0942527e-06 -4.6261304e-06 -0.0065589999 0 19400300 -0.006559006 -0.006559006 5.270301e-07 -8.6223588e-07 6.8949984e-06 -4.4516722e-06 -0.006559006 0 19400400 -0.0065590118 -0.0065590118 5.2817329e-07 -8.321832e-07 6.7023844e-06 -4.2856814e-06 -0.0065590118 0 19400500 -0.0065590173 -0.0065590173 5.2833659e-07 -8.0347913e-07 6.5161654e-06 -4.1276765e-06 -0.0065590173 0 19400600 -0.0065590226 -0.0065590226 5.2761592e-07 -7.7605151e-07 6.336106e-06 -3.9772067e-06 -0.0065590226 0 19400700 -0.0065590276 -0.0065590276 5.260994e-07 -7.498326e-07 6.1619801e-06 -3.8338493e-06 -0.0065590276 0 19400800 -0.0065590324 -0.0065590324 5.2386807e-07 -7.2475869e-07 5.9935709e-06 -3.697208e-06 -0.0065590324 0 19400900 -0.006559037 -0.006559037 5.2099629e-07 -7.0076996e-07 5.8306702e-06 -3.5669113e-06 -0.006559037 0 19401000 -0.0065590413 -0.0065590413 5.1755239e-07 -6.7781011e-07 5.6730778e-06 -3.4426106e-06 -0.0065590413 0 19401100 -0.0065590455 -0.0065590455 5.1359901e-07 -6.558262e-07 5.5206018e-06 -3.3239785e-06 -0.0065590455 0 19401200 -0.0065590495 -0.0065590495 5.0919366e-07 -6.347684e-07 5.3730575e-06 -3.2107081e-06 -0.0065590495 0 19401300 -0.0065590533 -0.0065590533 5.0438901e-07 -6.145898e-07 5.2302677e-06 -3.1025108e-06 -0.0065590533 0 19401400 -0.0065590569 -0.0065590569 4.9923333e-07 -5.9524621e-07 5.0920619e-06 -2.9991157e-06 -0.0065590569 0 19401500 -0.0065590604 -0.0065590604 4.937708e-07 -5.76696e-07 4.9582766e-06 -2.9002682e-06 -0.0065590604 0 19401600 -0.0065590638 -0.0065590638 4.8804185e-07 -5.5889993e-07 4.8287542e-06 -2.8057287e-06 -0.0065590638 0 19401700 -0.006559067 -0.006559067 4.8208342e-07 -5.41821e-07 4.7033434e-06 -2.7152722e-06 -0.006559067 0 19401800 -0.0065590701 -0.0065590701 4.7592927e-07 -5.2542428e-07 4.5818989e-06 -2.6286868e-06 -0.0065590701 0 19401900 -0.006559073 -0.006559073 4.696102e-07 -5.0967684e-07 4.4642806e-06 -2.5457732e-06 -0.006559073 0 19402000 -0.0065590758 -0.0065590758 4.6315429e-07 -4.9454757e-07 4.3503542e-06 -2.4663437e-06 -0.0065590758 0 19402100 -0.0065590786 -0.0065590786 4.5658711e-07 -4.8000709e-07 4.23999e-06 -2.3902216e-06 -0.0065590786 0 19402200 -0.0065590812 -0.0065590812 4.4993192e-07 -4.6602763e-07 4.1330638e-06 -2.3172404e-06 -0.0065590812 0 19402300 -0.0065590837 -0.0065590837 4.4320986e-07 -4.5258297e-07 4.0294557e-06 -2.2472431e-06 -0.0065590837 0 19402400 -0.0065590861 -0.0065590861 4.3644011e-07 -4.3964828e-07 3.9290504e-06 -2.1800818e-06 -0.0065590861 0 19402500 -0.0065590885 -0.0065590885 4.2964003e-07 -4.2720008e-07 3.8317371e-06 -2.1156169e-06 -0.0065590885 0 19402600 -0.0065590907 -0.0065590907 4.2282536e-07 -4.1521615e-07 3.737409e-06 -2.0537168e-06 -0.0065590907 0 19402700 -0.0065590929 -0.0065590929 4.1601027e-07 -4.0367549e-07 3.6459634e-06 -1.9942571e-06 -0.0065590929 0 19402800 -0.006559095 -0.006559095 4.0920753e-07 -3.9255815e-07 3.5573014e-06 -1.9371206e-06 -0.006559095 0 19402900 -0.006559097 -0.006559097 4.0242867e-07 -3.8184524e-07 3.4713276e-06 -1.8821964e-06 -0.006559097 0 19403000 -0.0065590989 -0.0065590989 3.9568397e-07 -3.715189e-07 3.3879506e-06 -1.8293798e-06 -0.0065590989 0 19403100 -0.0065591008 -0.0065591008 3.8898265e-07 -3.6156214e-07 3.3070818e-06 -1.7785717e-06 -0.0065591008 0 19403200 -0.0065591026 -0.0065591026 3.8233293e-07 -3.5195886e-07 3.2286363e-06 -1.7296787e-06 -0.0065591026 0 19403300 -0.0065591044 -0.0065591044 3.7574211e-07 -3.426938e-07 3.1525322e-06 -1.6826121e-06 -0.0065591044 0 19403400 -0.0065591061 -0.0065591061 3.6921665e-07 -3.3375244e-07 3.0786905e-06 -1.6372881e-06 -0.0065591061 0 19403500 -0.0065591077 -0.0065591077 3.6276224e-07 -3.2512103e-07 3.0070352e-06 -1.5936275e-06 -0.0065591077 0 19403600 -0.0065591093 -0.0065591093 3.5638386e-07 -3.1678646e-07 2.9374931e-06 -1.5515551e-06 -0.0065591093 0 19403700 -0.0065591109 -0.0065591109 3.5008585e-07 -3.087363e-07 2.8699935e-06 -1.5109997e-06 -0.0065591109 0 19403800 -0.0065591124 -0.0065591124 3.4387195e-07 -3.0095872e-07 2.8044685e-06 -1.4718939e-06 -0.0065591124 0 19403900 -0.0065591138 -0.0065591138 3.3774537e-07 -2.9344248e-07 2.7408524e-06 -1.4341738e-06 -0.0065591138 0 19404000 -0.0065591152 -0.0065591152 3.3170882e-07 -2.8617689e-07 2.6790821e-06 -1.3977788e-06 -0.0065591152 0 19404100 -0.0065591166 -0.0065591166 3.2576456e-07 -2.7915172e-07 2.6190966e-06 -1.3626512e-06 -0.0065591166 0 19404200 -0.0065591179 -0.0065591179 3.1991446e-07 -2.723573e-07 2.5608372e-06 -1.3287365e-06 -0.0065591179 0 19404300 -0.0065591192 -0.0065591192 3.1415999e-07 -2.6578438e-07 2.5042472e-06 -1.2959828e-06 -0.0065591192 0 19404400 -0.0065591205 -0.0065591205 3.0850229e-07 -2.5942415e-07 2.449272e-06 -1.264341e-06 -0.0065591205 0 19404500 -0.0065591217 -0.0065591217 3.029422e-07 -2.532682e-07 2.3958589e-06 -1.2337641e-06 -0.0065591217 0 19404600 -0.0065591229 -0.0065591229 2.9748028e-07 -2.4730857e-07 2.3439572e-06 -1.2042078e-06 -0.0065591229 0 19404700 -0.006559124 -0.006559124 2.9211683e-07 -2.4153758e-07 2.2935178e-06 -1.1756297e-06 -0.006559124 0 19404800 -0.0065591252 -0.0065591252 2.8685194e-07 -2.3594797e-07 2.2444935e-06 -1.1479897e-06 -0.0065591252 0 19404900 -0.0065591262 -0.0065591262 2.8168549e-07 -2.3053274e-07 2.1968386e-06 -1.1212494e-06 -0.0065591262 0 19405000 -0.0065591273 -0.0065591273 2.7661714e-07 -2.252853e-07 2.1505091e-06 -1.0953724e-06 -0.0065591273 0 19405100 -0.0065591284 -0.0065591284 2.7164643e-07 -2.2019927e-07 2.1054627e-06 -1.0703241e-06 -0.0065591284 0 19405200 -0.0065591294 -0.0065591294 2.6677274e-07 -2.152686e-07 2.0616582e-06 -1.0460714e-06 -0.0065591294 0 19405300 -0.0065591303 -0.0065591303 2.6199533e-07 -2.1048749e-07 2.0190562e-06 -1.0225827e-06 -0.0065591303 0 19405400 -0.0065591313 -0.0065591313 2.5731329e-07 -2.058504e-07 1.9776185e-06 -9.9982824e-07 -0.0065591313 0 19405500 -0.0065591322 -0.0065591322 2.5272566e-07 -2.0135203e-07 1.9373082e-06 -9.7777921e-07 -0.0065591322 0 19405600 -0.0065591332 -0.0065591332 2.4823137e-07 -1.9698731e-07 1.8980898e-06 -9.5640837e-07 -0.0065591332 0 19405700 -0.0065591341 -0.0065591341 2.4382929e-07 -1.9275138e-07 1.8599289e-06 -9.3568968e-07 -0.0065591341 0 19405800 -0.0065591349 -0.0065591349 2.3951817e-07 -1.886396e-07 1.8227924e-06 -9.1559828e-07 -0.0065591349 0 19405900 -0.0065591358 -0.0065591358 2.3529676e-07 -1.8464752e-07 1.7866482e-06 -8.9611042e-07 -0.0065591358 0 19406000 -0.0065591366 -0.0065591366 2.3116372e-07 -1.8077086e-07 1.7514655e-06 -8.7720344e-07 -0.0065591366 0 19406100 -0.0065591374 -0.0065591374 2.2711768e-07 -1.7700556e-07 1.7172143e-06 -8.5885569e-07 -0.0065591374 0 19406200 -0.0065591382 -0.0065591382 2.2315721e-07 -1.7334769e-07 1.6838658e-06 -8.4104645e-07 -0.0065591382 0 19406300 -0.006559139 -0.006559139 2.192809e-07 -1.6979351e-07 1.6513921e-06 -8.2375593e-07 -0.006559139 0 19406400 -0.0065591398 -0.0065591398 2.1548726e-07 -1.6633941e-07 1.6197664e-06 -8.0696521e-07 -0.0065591398 0 19406500 -0.0065591405 -0.0065591405 2.1177482e-07 -1.6298194e-07 1.5889626e-06 -7.9065618e-07 -0.0065591405 0 19406600 -0.0065591412 -0.0065591412 2.0814209e-07 -1.5971777e-07 1.5589555e-06 -7.748115e-07 -0.0065591412 0 19406700 -0.006559142 -0.006559142 2.0458757e-07 -1.5654373e-07 1.529721e-06 -7.5941458e-07 -0.006559142 0 19406800 -0.0065591427 -0.0065591427 2.0110971e-07 -1.5345679e-07 1.5012355e-06 -7.4444955e-07 -0.0065591427 0 19406900 -0.0065591433 -0.0065591433 1.9770705e-07 -1.5045398e-07 1.4734763e-06 -7.2990118e-07 -0.0065591433 0 19407000 -0.006559144 -0.006559144 1.9437804e-07 -1.475325e-07 1.4464216e-06 -7.1575492e-07 -0.006559144 0 19407100 -0.0065591447 -0.0065591447 1.911212e-07 -1.4468965e-07 1.42005e-06 -7.0199676e-07 -0.0065591447 0 19407200 -0.0065591453 -0.0065591453 1.8793502e-07 -1.4192282e-07 1.3943412e-06 -6.8861334e-07 -0.0065591453 0 19407300 -0.006559146 -0.006559146 1.8481802e-07 -1.392295e-07 1.3692754e-06 -6.7559179e-07 -0.006559146 0 19407400 -0.0065591466 -0.0065591466 1.8176873e-07 -1.366073e-07 1.3448333e-06 -6.6291979e-07 -0.0065591466 0 19407500 -0.0065591472 -0.0065591472 1.7878567e-07 -1.340539e-07 1.3209964e-06 -6.5058553e-07 -0.0065591472 0 19407600 -0.0065591478 -0.0065591478 1.758674e-07 -1.3156709e-07 1.2977469e-06 -6.3857766e-07 -0.0065591478 0 19407700 -0.0065591484 -0.0065591484 1.7301248e-07 -1.2914472e-07 1.2750675e-06 -6.268853e-07 -0.0065591484 0 19407800 -0.0065591489 -0.0065591489 1.7021953e-07 -1.2678471e-07 1.2529413e-06 -6.1549795e-07 -0.0065591489 0 19407900 -0.0065591495 -0.0065591495 1.6748713e-07 -1.2448511e-07 1.2313521e-06 -6.044056e-07 -0.0065591495 0 19408000 -0.00655915 -0.00655915 1.6481392e-07 -1.2224399e-07 1.2102843e-06 -5.9359857e-07 -0.00655915 0 19408100 -0.0065591506 -0.0065591506 1.6219854e-07 -1.2005951e-07 1.1897227e-06 -5.8306761e-07 -0.0065591506 0 19408200 -0.0065591511 -0.0065591511 1.5963967e-07 -1.1792992e-07 1.1696527e-06 -5.7280377e-07 -0.0065591511 0 19408300 -0.0065591516 -0.0065591516 1.57136e-07 -1.1585348e-07 1.15006e-06 -5.6279849e-07 -0.0065591516 0 19408400 -0.0065591522 -0.0065591522 1.5468625e-07 -1.1382856e-07 1.1309308e-06 -5.5304352e-07 -0.0065591522 0 19408500 -0.0065591527 -0.0065591527 1.5228914e-07 -1.118536e-07 1.112252e-06 -5.4353092e-07 -0.0065591527 0 19408600 -0.0065591532 -0.0065591532 1.4994347e-07 -1.0992702e-07 1.0940105e-06 -5.3425305e-07 -0.0065591532 0 19408700 -0.0065591536 -0.0065591536 1.47648e-07 -1.080474e-07 1.076194e-06 -5.2520257e-07 -0.0065591536 0 19408800 -0.0065591541 -0.0065591541 1.4540154e-07 -1.0621328e-07 1.0587903e-06 -5.1637241e-07 -0.0065591541 0 19408900 -0.0065591546 -0.0065591546 1.4320294e-07 -1.0442329e-07 1.0417878e-06 -5.0775573e-07 -0.0065591546 0 19409000 -0.0065591551 -0.0065591551 1.4105105e-07 -1.0267613e-07 1.0251753e-06 -4.9934598e-07 -0.0065591551 0 19409056 -0.0065591553 -0.0065591553 1.3986597e-07 -1.0171594e-07 1.0160384e-06 -4.9472455e-07 -0.0065591553 0 Loop time of 43.9712 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655888947367 -0.00655915531199 -0.00655915531654 Force two-norm initial, final = 4.66519e-05 2.13274e-06 Force max component initial, final = 4.52989e-05 5.28698e-07 Final line search alpha, max atom move = 1 5.28698e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0453 | 1.0453 | 1.0453 | 0.0 | 2.38 Output | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.05 Modify | 0.047794 | 0.047794 | 0.047794 | 0.0 | 0.11 Other | | 3.25 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19409056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19409056 -0.0065545077 -0.0065545077 0.0062084884 -0.0018065107 0.00027383756 0.020158138 -0.0065545077 0 19409100 -0.0065545317 -0.0065545317 1.2723381e-05 -0.00031366272 -0.00011805098 0.00046988384 -0.0065545317 0 19409200 -0.0065545475 -0.0065545475 6.8104582e-07 5.3796893e-07 1.1654561e-05 -1.0149392e-05 -0.0065545475 0 19409300 -0.0065545623 -0.0065545623 7.0545441e-07 9.0687196e-07 1.1137628e-05 -9.9281365e-06 -0.0065545623 0 19409400 -0.0065545764 -0.0065545764 7.2691927e-07 8.9330171e-07 1.0801801e-05 -9.5143445e-06 -0.0065545764 0 19409500 -0.0065545897 -0.0065545897 7.4493023e-07 8.7861978e-07 1.0478714e-05 -9.1225434e-06 -0.0065545897 0 19409600 -0.0065546024 -0.0065546024 7.5980274e-07 8.63703e-07 1.016719e-05 -8.7514852e-06 -0.0065546024 0 19409700 -0.0065546144 -0.0065546144 7.7182713e-07 8.4861366e-07 9.8667641e-06 -8.3998963e-06 -0.0065546144 0 19409800 -0.0065546257 -0.0065546257 7.8126988e-07 8.3340584e-07 9.5769932e-06 -8.0665894e-06 -0.0065546257 0 19409900 -0.0065546365 -0.0065546365 7.883754e-07 8.1812798e-07 9.2974552e-06 -7.750457e-06 -0.0065546365 0 19410000 -0.0065546468 -0.0065546468 7.9336796e-07 8.0282349e-07 9.0277461e-06 -7.4504657e-06 -0.0065546468 0 19410100 -0.0065546565 -0.0065546565 7.9645314e-07 7.8753103e-07 8.7674796e-06 -7.1656512e-06 -0.0065546565 0 19410200 -0.0065546658 -0.0065546658 7.9781946e-07 7.7228511e-07 8.516286e-06 -6.8951128e-06 -0.0065546658 0 19410300 -0.0065546747 -0.0065546747 7.9763966e-07 7.5711634e-07 8.273812e-06 -6.6380093e-06 -0.0065546747 0 19410400 -0.0065546831 -0.0065546831 7.96072e-07 7.4205179e-07 8.0397191e-06 -6.3935548e-06 -0.0065546831 0 19410500 -0.0065546911 -0.0065546911 7.9326141e-07 7.2711536e-07 7.8136834e-06 -6.1610145e-06 -0.0065546911 0 19410600 -0.0065546988 -0.0065546988 7.8934055e-07 7.1232801e-07 7.5953948e-06 -5.9397011e-06 -0.0065546988 0 19410700 -0.0065547061 -0.0065547061 7.8443081e-07 6.9770809e-07 7.3845564e-06 -5.728972e-06 -0.0065547061 0 19410800 -0.0065547131 -0.0065547131 7.7864321e-07 6.8327151e-07 7.1808836e-06 -5.5282255e-06 -0.0065547131 0 19410900 -0.0065547198 -0.0065547198 7.7207921e-07 6.6903202e-07 6.984104e-06 -5.3368984e-06 -0.0065547198 0 19411000 -0.0065547262 -0.0065547262 7.6483153e-07 6.5500138e-07 6.7939563e-06 -5.1544631e-06 -0.0065547262 0 19411100 -0.0065547324 -0.0065547324 7.5698478e-07 6.4118956e-07 6.6101903e-06 -4.9804255e-06 -0.0065547324 0 19411200 -0.0065547382 -0.0065547382 7.4861619e-07 6.2760493e-07 6.432566e-06 -4.8143223e-06 -0.0065547382 0 19411300 -0.0065547439 -0.0065547439 7.3979614e-07 6.1425435e-07 6.2608532e-06 -4.6557191e-06 -0.0065547439 0 19411400 -0.0065547493 -0.0065547493 7.3058875e-07 6.011434e-07 6.0948313e-06 -4.5042085e-06 -0.0065547493 0 19411500 -0.0065547545 -0.0065547545 7.2105239e-07 5.8827645e-07 5.9342887e-06 -4.359408e-06 -0.0065547545 0 19411600 -0.0065547595 -0.0065547595 7.1124012e-07 5.7565677e-07 5.7790223e-06 -4.2209587e-06 -0.0065547595 0 19411700 -0.0065547643 -0.0065547643 7.0120016e-07 5.632867e-07 5.6288373e-06 -4.0885235e-06 -0.0065547643 0 19411800 -0.0065547689 -0.0065547689 6.9097624e-07 5.5116771e-07 5.4835467e-06 -3.9617857e-06 -0.0065547689 0 19411900 -0.0065547733 -0.0065547733 6.80608e-07 5.3930048e-07 5.342971e-06 -3.8404475e-06 -0.0065547733 0 19412000 -0.0065547776 -0.0065547776 6.7013132e-07 5.27685e-07 5.2069381e-06 -3.7242291e-06 -0.0065547776 0 19412100 -0.0065547817 -0.0065547817 6.5957862e-07 5.1632064e-07 5.0752824e-06 -3.6128672e-06 -0.0065547817 0 19412200 -0.0065547857 -0.0065547857 6.4897913e-07 5.0520624e-07 4.9478451e-06 -3.506114e-06 -0.0065547857 0 19412300 -0.0065547895 -0.0065547895 6.3835923e-07 4.9434012e-07 4.8244738e-06 -3.4037362e-06 -0.0065547895 0 19412400 -0.0065547932 -0.0065547932 6.2774256e-07 4.8372019e-07 4.7050218e-06 -3.3055143e-06 -0.0065547932 0 19412500 -0.0065547968 -0.0065547968 6.1715038e-07 4.7334401e-07 4.5893484e-06 -3.2112413e-06 -0.0065547968 0 19412600 -0.0065548003 -0.0065548003 6.0660168e-07 4.6320876e-07 4.4773184e-06 -3.1207221e-06 -0.0065548003 0 19412700 -0.0065548036 -0.0065548036 5.9611343e-07 4.5331136e-07 4.3688017e-06 -3.0337728e-06 -0.0065548036 0 19412800 -0.0065548069 -0.0065548069 5.8570068e-07 4.4364847e-07 4.2636735e-06 -2.9502199e-06 -0.0065548069 0 19412900 -0.00655481 -0.00655481 5.7537681e-07 4.3421658e-07 4.1618136e-06 -2.8698998e-06 -0.00655481 0 19413000 -0.0065548131 -0.0065548131 5.6515361e-07 4.2501193e-07 4.0631067e-06 -2.7926578e-06 -0.0065548131 0 19413100 -0.006554816 -0.006554816 5.5504144e-07 4.1603065e-07 3.9674417e-06 -2.7183481e-06 -0.006554816 0 19413200 -0.0065548189 -0.0065548189 5.4504938e-07 4.0726877e-07 3.874712e-06 -2.6468327e-06 -0.0065548189 0 19413300 -0.0065548217 -0.0065548217 5.3518526e-07 3.9872215e-07 3.7848149e-06 -2.5779812e-06 -0.0065548217 0 19413400 -0.0065548244 -0.0065548244 5.254559e-07 3.9038663e-07 3.6976516e-06 -2.5116705e-06 -0.0065548244 0 19413500 -0.006554827 -0.006554827 5.1586705e-07 3.8225796e-07 3.6131272e-06 -2.447784e-06 -0.006554827 0 19413600 -0.0065548295 -0.0065548295 5.0642362e-07 3.7433185e-07 3.5311503e-06 -2.3862113e-06 -0.0065548295 0 19413700 -0.006554832 -0.006554832 4.9712968e-07 3.66604e-07 3.4516331e-06 -2.326848e-06 -0.006554832 0 19413800 -0.0065548344 -0.0065548344 4.8798855e-07 3.5907008e-07 3.3744908e-06 -2.2695952e-06 -0.0065548344 0 19413900 -0.0065548368 -0.0065548368 4.7900288e-07 3.5172575e-07 3.2996421e-06 -2.2143592e-06 -0.0065548368 0 19414000 -0.006554839 -0.006554839 4.7017474e-07 3.4456671e-07 3.2270087e-06 -2.1610512e-06 -0.006554839 0 19414100 -0.0065548413 -0.0065548413 4.615056e-07 3.3758864e-07 3.156515e-06 -2.1095868e-06 -0.0065548413 0 19414200 -0.0065548434 -0.0065548434 4.5299645e-07 3.3078729e-07 3.0880884e-06 -2.0598864e-06 -0.0065548434 0 19414300 -0.0065548456 -0.0065548456 4.4464785e-07 3.241584e-07 3.0216591e-06 -2.011874e-06 -0.0065548456 0 19414400 -0.0065548476 -0.0065548476 4.3645992e-07 3.1769781e-07 2.9571596e-06 -1.9654776e-06 -0.0065548476 0 19414500 -0.0065548496 -0.0065548496 4.2843247e-07 3.1140135e-07 2.8945251e-06 -1.9206291e-06 -0.0065548496 0 19414600 -0.0065548516 -0.0065548516 4.2056492e-07 3.0526494e-07 2.8336931e-06 -1.8772633e-06 -0.0065548516 0 19414700 -0.0065548535 -0.0065548535 4.1285645e-07 2.9928456e-07 2.7746035e-06 -1.8353187e-06 -0.0065548535 0 19414800 -0.0065548554 -0.0065548554 4.0530596e-07 2.9345622e-07 2.7171982e-06 -1.7947365e-06 -0.0065548554 0 19414900 -0.0065548572 -0.0065548572 3.9791214e-07 2.8777603e-07 2.6614214e-06 -1.755461e-06 -0.0065548572 0 19415000 -0.006554859 -0.006554859 3.9067346e-07 2.8224017e-07 2.6072192e-06 -1.717439e-06 -0.006554859 0 19415100 -0.0065548608 -0.0065548608 3.8358821e-07 2.7684484e-07 2.5545399e-06 -1.6806201e-06 -0.0065548608 0 19415200 -0.0065548625 -0.0065548625 3.7665452e-07 2.7158639e-07 2.5033333e-06 -1.6449561e-06 -0.0065548625 0 19415300 -0.0065548642 -0.0065548642 3.6987042e-07 2.6646116e-07 2.4535513e-06 -1.6104012e-06 -0.0065548642 0 19415400 -0.0065548658 -0.0065548658 3.6323378e-07 2.6146565e-07 2.4051475e-06 -1.5769118e-06 -0.0065548658 0 19415500 -0.0065548674 -0.0065548674 3.5674239e-07 2.5659635e-07 2.358077e-06 -1.5444462e-06 -0.0065548674 0 19415600 -0.006554869 -0.006554869 3.5039395e-07 2.518499e-07 2.3122966e-06 -1.5129647e-06 -0.006554869 0 19415700 -0.0065548705 -0.0065548705 3.4418609e-07 2.4722295e-07 2.2677648e-06 -1.4824295e-06 -0.0065548705 0 19415800 -0.006554872 -0.006554872 3.3811639e-07 2.427123e-07 2.2244413e-06 -1.4528044e-06 -0.006554872 0 19415900 -0.0065548735 -0.0065548735 3.3218237e-07 2.3831476e-07 2.1822873e-06 -1.424055e-06 -0.0065548735 0 19416000 -0.006554875 -0.006554875 3.2638152e-07 2.3402726e-07 2.1412656e-06 -1.3961483e-06 -0.006554875 0 19416100 -0.0065548764 -0.0065548764 3.2071131e-07 2.2984678e-07 2.1013401e-06 -1.3690529e-06 -0.0065548764 0 19416200 -0.0065548778 -0.0065548778 3.1516917e-07 2.2577037e-07 2.0624759e-06 -1.3427388e-06 -0.0065548778 0 19416300 -0.0065548792 -0.0065548792 3.0975254e-07 2.2179519e-07 2.0246396e-06 -1.3171772e-06 -0.0065548792 0 19416400 -0.0065548805 -0.0065548805 3.0445885e-07 2.1791844e-07 1.9877987e-06 -1.2923406e-06 -0.0065548805 0 19416500 -0.0065548818 -0.0065548818 2.9928552e-07 2.141374e-07 1.951922e-06 -1.2682028e-06 -0.0065548818 0 19416600 -0.0065548831 -0.0065548831 2.9422999e-07 2.1044941e-07 1.9169793e-06 -1.2447387e-06 -0.0065548831 0 19416700 -0.0065548844 -0.0065548844 2.8928973e-07 2.0685192e-07 1.8829414e-06 -1.2219242e-06 -0.0065548844 0 19416800 -0.0065548856 -0.0065548856 2.8446218e-07 2.033424e-07 1.8497804e-06 -1.1997363e-06 -0.0065548856 0 19416900 -0.0065548869 -0.0065548869 2.7974484e-07 1.9991842e-07 1.817469e-06 -1.1781528e-06 -0.0065548869 0 19417000 -0.0065548881 -0.0065548881 2.7513523e-07 1.965776e-07 1.7859809e-06 -1.1571528e-06 -0.0065548881 0 19417100 -0.0065548893 -0.0065548893 2.7063088e-07 1.9331763e-07 1.755291e-06 -1.136716e-06 -0.0065548893 0 19417200 -0.0065548904 -0.0065548904 2.6622936e-07 1.9013626e-07 1.7253748e-06 -1.116823e-06 -0.0065548904 0 19417300 -0.0065548916 -0.0065548916 2.6192829e-07 1.8703132e-07 1.6962086e-06 -1.0974551e-06 -0.0065548916 0 19417400 -0.0065548927 -0.0065548927 2.5772528e-07 1.8400067e-07 1.6677697e-06 -1.0785945e-06 -0.0065548927 0 19417500 -0.0065548938 -0.0065548938 2.5361803e-07 1.8104225e-07 1.640036e-06 -1.0602241e-06 -0.0065548938 0 19417600 -0.0065548949 -0.0065548949 2.4960424e-07 1.7815405e-07 1.6129862e-06 -1.0423276e-06 -0.0065548949 0 19417700 -0.006554896 -0.006554896 2.4568165e-07 1.7533413e-07 1.5865998e-06 -1.024889e-06 -0.006554896 0 19417800 -0.006554897 -0.006554897 2.4184806e-07 1.725806e-07 1.5608569e-06 -1.0078933e-06 -0.006554897 0 19417900 -0.0065548981 -0.0065548981 2.381013e-07 1.6989162e-07 1.5357383e-06 -9.9132599e-07 -0.0065548981 0 19418000 -0.0065548991 -0.0065548991 2.3443925e-07 1.6726538e-07 1.5112254e-06 -9.7517303e-07 -0.0065548991 0 19418100 -0.0065549001 -0.0065549001 2.3085981e-07 1.6470016e-07 1.4873003e-06 -9.5942103e-07 -0.0065549001 0 19418200 -0.0065549011 -0.0065549011 2.2736095e-07 1.6219429e-07 1.4639457e-06 -9.4405708e-07 -0.0065549011 0 19418300 -0.0065549021 -0.0065549021 2.2394066e-07 1.5974611e-07 1.4411447e-06 -9.2906878e-07 -0.0065549021 0 19418400 -0.006554903 -0.006554903 2.2059699e-07 1.5735404e-07 1.4188811e-06 -9.144442e-07 -0.006554903 0 19418500 -0.006554904 -0.006554904 2.17328e-07 1.5501653e-07 1.3971393e-06 -9.0017189e-07 -0.006554904 0 19418600 -0.0065549049 -0.0065549049 2.1413183e-07 1.5273209e-07 1.3759042e-06 -8.8624078e-07 -0.0065549049 0 19418700 -0.0065549059 -0.0065549059 2.1100666e-07 1.5049927e-07 1.355161e-06 -8.7264026e-07 -0.0065549059 0 19418800 -0.0065549068 -0.0065549068 2.0795069e-07 1.4831665e-07 1.3348955e-06 -8.5936009e-07 -0.0065549068 0 19418900 -0.0065549077 -0.0065549077 2.0496216e-07 1.4618285e-07 1.3150941e-06 -8.4639045e-07 -0.0065549077 0 19419000 -0.0065549085 -0.0065549085 2.0203938e-07 1.4409656e-07 1.2957434e-06 -8.3372183e-07 -0.0065549085 0 19419056 -0.006554909 -0.006554909 2.0043072e-07 1.4294851e-07 1.2850991e-06 -8.2675547e-07 -0.006554909 0 Loop time of 43.7426 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655450769126 -0.00655490902217 -0.00655490903087 Force two-norm initial, final = 5.50236e-05 2.94854e-06 Force max component initial, final = 5.32481e-05 7.60164e-07 Final line search alpha, max atom move = 1 7.60164e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.262 | 39.262 | 39.262 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89942 | 0.89942 | 0.89942 | 0.0 | 2.06 Output | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.05 Modify | 0.031289 | 0.031289 | 0.031289 | 0.0 | 0.07 Other | | 3.526 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19419056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19419056 -0.0065500689 -0.0065500689 0.0065401924 -0.0023537001 0.00057639617 0.021397881 -0.0065500689 0 19419100 -0.0065500964 -0.0065500964 1.4024131e-05 -0.00035055314 -9.9734766e-05 0.0004923603 -0.0065500964 0 19419200 -0.0065501146 -0.0065501146 1.0668994e-06 3.3710699e-06 1.2362073e-05 -1.2532444e-05 -0.0065501146 0 19419300 -0.0065501319 -0.0065501319 1.0836618e-06 3.722015e-06 1.1751252e-05 -1.2222282e-05 -0.0065501319 0 19419400 -0.0065501483 -0.0065501483 1.0974911e-06 3.6202402e-06 1.139292e-05 -1.1720687e-05 -0.0065501483 0 19419500 -0.0065501638 -0.0065501638 1.1077706e-06 3.5205563e-06 1.1048627e-05 -1.1245872e-05 -0.0065501638 0 19419600 -0.0065501785 -0.0065501785 1.1148516e-06 3.4238836e-06 1.0716945e-05 -1.0796273e-05 -0.0065501785 0 19419700 -0.0065501925 -0.0065501925 1.1190563e-06 3.3301448e-06 1.0397351e-05 -1.0370327e-05 -0.0065501925 0 19419800 -0.0065502058 -0.0065502058 1.1206789e-06 3.2392604e-06 1.0089351e-05 -9.9665745e-06 -0.0065502058 0 19419900 -0.0065502185 -0.0065502185 1.1199884e-06 3.1511518e-06 9.7924732e-06 -9.5836599e-06 -0.0065502185 0 19420000 -0.0065502305 -0.0065502305 1.1172303e-06 3.0657411e-06 9.5062674e-06 -9.2203177e-06 -0.0065502305 0 19420100 -0.006550242 -0.006550242 1.1126288e-06 2.9829518e-06 9.2303031e-06 -8.8753686e-06 -0.006550242 0 19420200 -0.0065502529 -0.0065502529 1.1063885e-06 2.9027085e-06 8.964169e-06 -8.5477121e-06 -0.0065502529 0 19420300 -0.0065502634 -0.0065502634 1.0986959e-06 2.8249369e-06 8.7074725e-06 -8.2363218e-06 -0.0065502634 0 19420400 -0.0065502734 -0.0065502734 1.0897211e-06 2.7495643e-06 8.4598379e-06 -7.940239e-06 -0.0065502734 0 19420500 -0.0065502829 -0.0065502829 1.079619e-06 2.6765193e-06 8.2209064e-06 -7.6585687e-06 -0.0065502829 0 19420600 -0.006550292 -0.006550292 1.0685307e-06 2.6057319e-06 7.9903346e-06 -7.3904743e-06 -0.006550292 0 19420700 -0.0065503007 -0.0065503007 1.0565846e-06 2.5371339e-06 7.7677941e-06 -7.1351741e-06 -0.0065503007 0 19420800 -0.0065503091 -0.0065503091 1.0438973e-06 2.4706582e-06 7.5529707e-06 -6.891937e-06 -0.0065503091 0 19420900 -0.0065503171 -0.0065503171 1.0305748e-06 2.4062397e-06 7.3455638e-06 -6.6600791e-06 -0.0065503171 0 19421000 -0.0065503248 -0.0065503248 1.0167134e-06 2.3438147e-06 7.1452856e-06 -6.4389602e-06 -0.0065503248 0 19421100 -0.0065503322 -0.0065503322 1.0024002e-06 2.2833211e-06 6.9518605e-06 -6.2279809e-06 -0.0065503322 0 19421200 -0.0065503393 -0.0065503393 9.8771443e-07 2.2246983e-06 6.7650247e-06 -6.0265798e-06 -0.0065503393 0 19421300 -0.0065503461 -0.0065503461 9.7272742e-07 2.1678876e-06 6.5845256e-06 -5.8342309e-06 -0.0065503461 0 19421400 -0.0065503527 -0.0065503527 9.5750384e-07 2.1128314e-06 6.4101209e-06 -5.6504408e-06 -0.0065503527 0 19421500 -0.006550359 -0.006550359 9.4210196e-07 2.0594742e-06 6.2415788e-06 -5.4747472e-06 -0.006550359 0 19421600 -0.0065503651 -0.0065503651 9.2657435e-07 2.0077618e-06 6.0786771e-06 -5.3067158e-06 -0.0065503651 0 19421700 -0.006550371 -0.006550371 9.1096823e-07 1.9576414e-06 5.9212025e-06 -5.1459392e-06 -0.006550371 0 19421800 -0.0065503767 -0.0065503767 8.9532603e-07 1.909062e-06 5.768951e-06 -4.9920349e-06 -0.0065503767 0 19421900 -0.0065503822 -0.0065503822 8.7968573e-07 1.8619739e-06 5.6217266e-06 -4.8446434e-06 -0.0065503822 0 19422000 -0.0065503875 -0.0065503875 8.6408131e-07 1.8163291e-06 5.4793416e-06 -4.7034268e-06 -0.0065503875 0 19422100 -0.0065503926 -0.0065503926 8.4854306e-07 1.7720808e-06 5.3416159e-06 -4.5680674e-06 -0.0065503926 0 19422200 -0.0065503976 -0.0065503976 8.3309788e-07 1.7291836e-06 5.2083765e-06 -4.4382665e-06 -0.0065503976 0 19422300 -0.0065504024 -0.0065504024 8.1776962e-07 1.6875938e-06 5.0794577e-06 -4.3137427e-06 -0.0065504024 0 19422400 -0.006550407 -0.006550407 8.0257934e-07 1.6472688e-06 4.9547005e-06 -4.1942313e-06 -0.006550407 0 19422500 -0.0065504115 -0.0065504115 7.8754552e-07 1.6081674e-06 4.8339521e-06 -4.079483e-06 -0.0065504115 0 19422600 -0.0065504159 -0.0065504159 7.7268435e-07 1.5702496e-06 4.717066e-06 -3.9692626e-06 -0.0065504159 0 19422700 -0.0065504202 -0.0065504202 7.5800987e-07 1.5334768e-06 4.6039014e-06 -3.8633486e-06 -0.0065504202 0 19422800 -0.0065504243 -0.0065504243 7.4353423e-07 1.4978116e-06 4.4943232e-06 -3.7615322e-06 -0.0065504243 0 19422900 -0.0065504283 -0.0065504283 7.2926781e-07 1.4632179e-06 4.3882017e-06 -3.6636161e-06 -0.0065504283 0 19423000 -0.0065504322 -0.0065504322 7.152194e-07 1.4296604e-06 4.2854122e-06 -3.5694144e-06 -0.0065504322 0 19423100 -0.006550436 -0.006550436 7.0139639e-07 1.3971054e-06 4.185835e-06 -3.4787512e-06 -0.006550436 0 19423200 -0.0065504397 -0.0065504397 6.8780482e-07 1.3655199e-06 4.0893552e-06 -3.3914607e-06 -0.0065504397 0 19423300 -0.0065504433 -0.0065504433 6.7444959e-07 1.3348724e-06 3.9958623e-06 -3.3073859e-06 -0.0065504433 0 19423400 -0.0065504468 -0.0065504468 6.6133449e-07 1.3051321e-06 3.9052499e-06 -3.2263786e-06 -0.0065504468 0 19423500 -0.0065504502 -0.0065504502 6.4846239e-07 1.2762693e-06 3.8174161e-06 -3.1482983e-06 -0.0065504502 0 19423600 -0.0065504535 -0.0065504535 6.3583528e-07 1.2482554e-06 3.7322628e-06 -3.0730124e-06 -0.0065504535 0 19423700 -0.0065504568 -0.0065504568 6.2345438e-07 1.2210626e-06 3.6496957e-06 -3.0003952e-06 -0.0065504568 0 19423800 -0.0065504599 -0.0065504599 6.1132018e-07 1.1946641e-06 3.5696241e-06 -2.9303276e-06 -0.0065504599 0 19423900 -0.006550463 -0.006550463 5.994326e-07 1.169034e-06 3.4919607e-06 -2.8626969e-06 -0.006550463 0 19424000 -0.0065504661 -0.0065504661 5.8779096e-07 1.1441472e-06 3.4166218e-06 -2.7973962e-06 -0.0065504661 0 19424100 -0.006550469 -0.006550469 5.7639407e-07 1.1199796e-06 3.3435267e-06 -2.734324e-06 -0.006550469 0 19424200 -0.0065504719 -0.0065504719 5.6524034e-07 1.0965077e-06 3.2725977e-06 -2.6733844e-06 -0.0065504719 0 19424300 -0.0065504747 -0.0065504747 5.5432778e-07 1.0737089e-06 3.2037604e-06 -2.6144859e-06 -0.0065504747 0 19424400 -0.0065504775 -0.0065504775 5.4365401e-07 1.0515615e-06 3.1369427e-06 -2.5575421e-06 -0.0065504775 0 19424500 -0.0065504802 -0.0065504802 5.3321642e-07 1.0300442e-06 3.0720756e-06 -2.5024706e-06 -0.0065504802 0 19424600 -0.0065504829 -0.0065504829 5.2301206e-07 1.0091368e-06 3.0090927e-06 -2.4491933e-06 -0.0065504829 0 19424700 -0.0065504855 -0.0065504855 5.1303784e-07 9.8881944e-07 2.9479299e-06 -2.3976358e-06 -0.0065504855 0 19424800 -0.006550488 -0.006550488 5.0329037e-07 9.6907318e-07 2.8885255e-06 -2.3477276e-06 -0.006550488 0 19424900 -0.0065504905 -0.0065504905 4.9376617e-07 9.4987962e-07 2.8308202e-06 -2.2994013e-06 -0.0065504905 0 19425000 -0.006550493 -0.006550493 4.8446159e-07 9.31221e-07 2.774757e-06 -2.2525932e-06 -0.006550493 0 19425100 -0.0065504954 -0.0065504954 4.7537285e-07 9.1308014e-07 2.7202807e-06 -2.2072423e-06 -0.0065504954 0 19425200 -0.0065504977 -0.0065504977 4.664961e-07 8.9544048e-07 2.6673384e-06 -2.1632906e-06 -0.0065504977 0 19425300 -0.0065505001 -0.0065505001 4.578274e-07 8.7828602e-07 2.6158791e-06 -2.1206829e-06 -0.0065505001 0 19425400 -0.0065505023 -0.0065505023 4.4936274e-07 8.6160127e-07 2.5658536e-06 -2.0793667e-06 -0.0065505023 0 19425500 -0.0065505046 -0.0065505046 4.4109809e-07 8.453713e-07 2.5172146e-06 -2.0392916e-06 -0.0065505046 0 19425600 -0.0065505068 -0.0065505068 4.3302938e-07 8.2958165e-07 2.4699164e-06 -2.0004099e-06 -0.0065505068 0 19425700 -0.0065505089 -0.0065505089 4.251525e-07 8.142184e-07 2.4239151e-06 -1.962676e-06 -0.0065505089 0 19425800 -0.006550511 -0.006550511 4.1746337e-07 7.9926808e-07 2.3791683e-06 -1.9260462e-06 -0.006550511 0 19425900 -0.0065505131 -0.0065505131 4.099579e-07 7.8471765e-07 2.3356351e-06 -1.890479e-06 -0.0065505131 0 19426000 -0.0065505152 -0.0065505152 4.0263202e-07 7.7055455e-07 2.2932762e-06 -1.8559347e-06 -0.0065505152 0 19426100 -0.0065505172 -0.0065505172 3.9548166e-07 7.5676662e-07 2.2520536e-06 -1.8223752e-06 -0.0065505172 0 19426200 -0.0065505191 -0.0065505191 3.8850282e-07 7.4334213e-07 2.2119308e-06 -1.7897645e-06 -0.0065505191 0 19426300 -0.0065505211 -0.0065505211 3.8169152e-07 7.3026975e-07 2.1728724e-06 -1.7580677e-06 -0.0065505211 0 19426400 -0.006550523 -0.006550523 3.7504379e-07 7.1753851e-07 2.1348445e-06 -1.7272517e-06 -0.006550523 0 19426500 -0.0065505249 -0.0065505249 3.6855575e-07 7.0513782e-07 2.0978143e-06 -1.6972848e-06 -0.0065505249 0 19426600 -0.0065505268 -0.0065505268 3.6222355e-07 6.9305745e-07 2.06175e-06 -1.6681368e-06 -0.0065505268 0 19426700 -0.0065505286 -0.0065505286 3.5604342e-07 6.8128753e-07 2.0266211e-06 -1.6397784e-06 -0.0065505286 0 19426800 -0.0065505304 -0.0065505304 3.500116e-07 6.6981849e-07 1.9923983e-06 -1.6121819e-06 -0.0065505304 0 19426900 -0.0065505322 -0.0065505322 3.4412443e-07 6.586411e-07 1.959053e-06 -1.5853208e-06 -0.0065505322 0 19427000 -0.0065505339 -0.0065505339 3.3837832e-07 6.4774643e-07 1.9265579e-06 -1.5591693e-06 -0.0065505339 0 19427100 -0.0065505356 -0.0065505356 3.327697e-07 6.3712587e-07 1.8948864e-06 -1.5337032e-06 -0.0065505356 0 19427200 -0.0065505373 -0.0065505373 3.2729511e-07 6.2677108e-07 1.8640131e-06 -1.5088989e-06 -0.0065505373 0 19427300 -0.006550539 -0.006550539 3.2195113e-07 6.1667401e-07 1.8339133e-06 -1.4847339e-06 -0.006550539 0 19427400 -0.0065505407 -0.0065505407 3.1673443e-07 6.0682686e-07 1.8045632e-06 -1.4611867e-06 -0.0065505407 0 19427500 -0.0065505423 -0.0065505423 3.1164173e-07 5.9722209e-07 1.7759398e-06 -1.4382366e-06 -0.0065505423 0 19427600 -0.0065505439 -0.0065505439 3.0666986e-07 5.8785247e-07 1.7480209e-06 -1.4158638e-06 -0.0065505439 0 19427700 -0.0065505455 -0.0065505455 3.0181565e-07 5.7871091e-07 1.7207851e-06 -1.394049e-06 -0.0065505455 0 19427800 -0.006550547 -0.006550547 2.9707606e-07 5.6979064e-07 1.6942116e-06 -1.3727741e-06 -0.006550547 0 19427900 -0.0065505486 -0.0065505486 2.9244808e-07 5.6108505e-07 1.6682806e-06 -1.3520214e-06 -0.0065505486 0 19428000 -0.0065505501 -0.0065505501 2.8792882e-07 5.5258782e-07 1.6429727e-06 -1.3317741e-06 -0.0065505501 0 19428100 -0.0065505516 -0.0065505516 2.835154e-07 5.4429276e-07 1.6182693e-06 -1.3120159e-06 -0.0065505516 0 19428200 -0.0065505531 -0.0065505531 2.7920504e-07 5.3619393e-07 1.5941523e-06 -1.2927311e-06 -0.0065505531 0 19428300 -0.0065505545 -0.0065505545 2.7499504e-07 5.2828561e-07 1.5706043e-06 -1.2739048e-06 -0.0065505545 0 19428400 -0.006550556 -0.006550556 2.7088272e-07 5.2056219e-07 1.5476085e-06 -1.2555225e-06 -0.006550556 0 19428500 -0.0065505574 -0.0065505574 2.6686552e-07 5.130183e-07 1.5251486e-06 -1.2375704e-06 -0.0065505574 0 19428600 -0.0065505588 -0.0065505588 2.629409e-07 5.0564874e-07 1.503209e-06 -1.220035e-06 -0.0065505588 0 19428700 -0.0065505602 -0.0065505602 2.5910643e-07 4.9844846e-07 1.4817743e-06 -1.2029035e-06 -0.0065505602 0 19428800 -0.0065505616 -0.0065505616 2.553597e-07 4.914126e-07 1.46083e-06 -1.1861635e-06 -0.0065505616 0 19428900 -0.0065505629 -0.0065505629 2.5169838e-07 4.8453642e-07 1.4403618e-06 -1.1698031e-06 -0.0065505629 0 19429000 -0.0065505643 -0.0065505643 2.4812021e-07 4.7781539e-07 1.420356e-06 -1.1538107e-06 -0.0065505643 0 19429056 -0.006550565 -0.006550565 2.4615192e-07 4.7411771e-07 1.4093497e-06 -1.1450116e-06 -0.006550565 0 Loop time of 43.9837 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655006889327 -0.00655056501478 -0.00655056502801 Force two-norm initial, final = 5.86074e-05 3.63758e-06 Force max component initial, final = 5.65458e-05 9.20027e-07 Final line search alpha, max atom move = 1 9.20027e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.706 | 39.706 | 39.706 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2125 | 1.2125 | 1.2125 | 0.0 | 2.76 Output | 0.02383 | 0.02383 | 0.02383 | 0.0 | 0.05 Modify | 0.092491 | 0.092491 | 0.092491 | 0.0 | 0.21 Other | | 2.949 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19429056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19429056 -0.0065460097 -0.0065460097 0.0062265113 -0.0030601906 0.00073136978 0.021008355 -0.0065460097 0 19429100 -0.0065460368 -0.0065460368 1.407666e-05 -0.00037225828 -6.8301243e-05 0.0004827895 -0.0065460368 0 19429200 -0.006546055 -0.006546055 1.4744621e-06 5.9280839e-06 1.192884e-05 -1.3433537e-05 -0.006546055 0 19429300 -0.0065460722 -0.0065460722 1.4752241e-06 6.2590872e-06 1.1259039e-05 -1.3092455e-05 -0.0065460722 0 19429400 -0.0065460885 -0.0065460885 1.4738241e-06 6.0765092e-06 1.0916101e-05 -1.2571138e-05 -0.0065460885 0 19429500 -0.0065461041 -0.0065461041 1.4695642e-06 5.8991238e-06 1.0586911e-05 -1.2077342e-05 -0.0065461041 0 19429600 -0.0065461189 -0.0065461189 1.4627622e-06 5.7278791e-06 1.0269861e-05 -1.1609453e-05 -0.0065461189 0 19429700 -0.0065461329 -0.0065461329 1.4537085e-06 5.562552e-06 9.9644464e-06 -1.1165873e-05 -0.0065461329 0 19429800 -0.0065461464 -0.0065461464 1.4426671e-06 5.4029243e-06 9.6701882e-06 -1.0745111e-05 -0.0065461464 0 19429900 -0.0065461591 -0.0065461591 1.4298784e-06 5.2487864e-06 9.3866293e-06 -1.0345781e-05 -0.0065461591 0 19430000 -0.0065461713 -0.0065461713 1.4155605e-06 5.0999361e-06 9.1133332e-06 -9.966588e-06 -0.0065461713 0 19430100 -0.006546183 -0.006546183 1.3999116e-06 4.9561792e-06 8.8498834e-06 -9.6063277e-06 -0.006546183 0 19430200 -0.0065461941 -0.0065461941 1.3831118e-06 4.8173285e-06 8.5958817e-06 -9.2638748e-06 -0.0065461941 0 19430300 -0.0065462048 -0.0065462048 1.365324e-06 4.6832038e-06 8.3509479e-06 -8.9381797e-06 -0.0065462048 0 19430400 -0.006546215 -0.006546215 1.3466962e-06 4.5536319e-06 8.1147188e-06 -8.6282621e-06 -0.006546215 0 19430500 -0.0065462248 -0.0065462248 1.3273621e-06 4.4284459e-06 7.8868469e-06 -8.3332066e-06 -0.0065462248 0 19430600 -0.0065462342 -0.0065462342 1.3074426e-06 4.3074853e-06 7.6670002e-06 -8.0521577e-06 -0.0065462342 0 19430700 -0.0065462432 -0.0065462432 1.287047e-06 4.1905956e-06 7.4548611e-06 -7.7843155e-06 -0.0065462432 0 19430800 -0.0065462519 -0.0065462519 1.2662739e-06 4.077628e-06 7.2501258e-06 -7.5289321e-06 -0.0065462519 0 19430900 -0.0065462602 -0.0065462602 1.245212e-06 3.9684396e-06 7.0525038e-06 -7.2853073e-06 -0.0065462602 0 19431000 -0.0065462682 -0.0065462682 1.2239411e-06 3.8628926e-06 6.8617168e-06 -7.0527859e-06 -0.0065462682 0 19431100 -0.006546276 -0.006546276 1.202533e-06 3.7608545e-06 6.6774987e-06 -6.8307542e-06 -0.006546276 0 19431200 -0.0065462834 -0.0065462834 1.1810519e-06 3.6621979e-06 6.4995947e-06 -6.618637e-06 -0.0065462834 0 19431300 -0.0065462906 -0.0065462906 1.1595551e-06 3.5668e-06 6.3277607e-06 -6.4158954e-06 -0.0065462906 0 19431400 -0.0065462975 -0.0065462975 1.138094e-06 3.4745428e-06 6.1617631e-06 -6.2220238e-06 -0.0065462975 0 19431500 -0.0065463042 -0.0065463042 1.1167143e-06 3.3853127e-06 6.001378e-06 -6.0365479e-06 -0.0065463042 0 19431600 -0.0065463107 -0.0065463107 1.0954562e-06 3.2990003e-06 5.846391e-06 -5.8590225e-06 -0.0065463107 0 19431700 -0.006546317 -0.006546317 1.0743558e-06 3.2155005e-06 5.6965965e-06 -5.6890296e-06 -0.006546317 0 19431800 -0.006546323 -0.006546323 1.0534444e-06 3.1347119e-06 5.5517976e-06 -5.5261765e-06 -0.006546323 0 19431900 -0.0065463289 -0.0065463289 1.0327497e-06 3.0565373e-06 5.4118056e-06 -5.3700939e-06 -0.0065463289 0 19432000 -0.0065463346 -0.0065463346 1.0122958e-06 2.9808829e-06 5.2764394e-06 -5.2204348e-06 -0.0065463346 0 19432100 -0.0065463401 -0.0065463401 9.9210375e-07 2.9076584e-06 5.1455255e-06 -5.0768726e-06 -0.0065463401 0 19432200 -0.0065463455 -0.0065463455 9.7219146e-07 2.836777e-06 5.0188975e-06 -4.9391001e-06 -0.0065463455 0 19432300 -0.0065463507 -0.0065463507 9.5257435e-07 2.7681551e-06 4.8963957e-06 -4.8068278e-06 -0.0065463507 0 19432400 -0.0065463558 -0.0065463558 9.3326543e-07 2.7017124e-06 4.7778671e-06 -4.6797832e-06 -0.0065463558 0 19432500 -0.0065463607 -0.0065463607 9.1427553e-07 2.6373715e-06 4.6631647e-06 -4.5577095e-06 -0.0065463607 0 19432600 -0.0065463655 -0.0065463655 8.9561356e-07 2.5750578e-06 4.5521474e-06 -4.4403646e-06 -0.0065463655 0 19432700 -0.0065463702 -0.0065463702 8.7728664e-07 2.5146997e-06 4.4446801e-06 -4.3275199e-06 -0.0065463702 0 19432800 -0.0065463748 -0.0065463748 8.5930032e-07 2.4562282e-06 4.3406328e-06 -4.21896e-06 -0.0065463748 0 19432900 -0.0065463792 -0.0065463792 8.4165871e-07 2.3995767e-06 4.2398807e-06 -4.1144813e-06 -0.0065463792 0 19433000 -0.0065463836 -0.0065463836 8.2436466e-07 2.3446815e-06 4.1423043e-06 -4.0138918e-06 -0.0065463836 0 19433100 -0.0065463878 -0.0065463878 8.0741984e-07 2.2914809e-06 4.0477885e-06 -3.9170099e-06 -0.0065463878 0 19433200 -0.0065463919 -0.0065463919 7.9082492e-07 2.2399158e-06 3.9562229e-06 -3.8236639e-06 -0.0065463919 0 19433300 -0.0065463959 -0.0065463959 7.7457962e-07 2.1899289e-06 3.8675015e-06 -3.7336916e-06 -0.0065463959 0 19433400 -0.0065463999 -0.0065463999 7.5868284e-07 2.1414655e-06 3.7815224e-06 -3.6469394e-06 -0.0065463999 0 19433500 -0.0065464037 -0.0065464037 7.4313279e-07 2.0944726e-06 3.6981877e-06 -3.5632619e-06 -0.0065464037 0 19433600 -0.0065464075 -0.0065464075 7.2792699e-07 2.0488994e-06 3.6174033e-06 -3.4825217e-06 -0.0065464075 0 19433700 -0.0065464112 -0.0065464112 7.1306243e-07 2.0046967e-06 3.5390788e-06 -3.4045882e-06 -0.0065464112 0 19433800 -0.0065464148 -0.0065464148 6.9853558e-07 1.9618174e-06 3.4631274e-06 -3.3293381e-06 -0.0065464148 0 19433900 -0.0065464184 -0.0065464184 6.8434246e-07 1.9202161e-06 3.3894655e-06 -3.2566542e-06 -0.0065464184 0 19434000 -0.0065464218 -0.0065464218 6.7047875e-07 1.8798488e-06 3.3180128e-06 -3.1864254e-06 -0.0065464218 0 19434100 -0.0065464252 -0.0065464252 6.5693978e-07 1.8406736e-06 3.2486922e-06 -3.1185464e-06 -0.0065464252 0 19434200 -0.0065464286 -0.0065464286 6.437206e-07 1.8026496e-06 3.1814293e-06 -3.0529171e-06 -0.0065464286 0 19434300 -0.0065464318 -0.0065464318 6.3081602e-07 1.7657379e-06 3.1161528e-06 -2.9894426e-06 -0.0065464318 0 19434400 -0.006546435 -0.006546435 6.1822067e-07 1.7299007e-06 3.0527939e-06 -2.9280326e-06 -0.006546435 0 19434500 -0.0065464382 -0.0065464382 6.05929e-07 1.6951016e-06 2.9912867e-06 -2.8686013e-06 -0.0065464382 0 19434600 -0.0065464413 -0.0065464413 5.9393533e-07 1.6613058e-06 2.9315675e-06 -2.8110673e-06 -0.0065464413 0 19434700 -0.0065464443 -0.0065464443 5.8223388e-07 1.6284795e-06 2.8735752e-06 -2.755353e-06 -0.0065464443 0 19434800 -0.0065464473 -0.0065464473 5.7081881e-07 1.5965903e-06 2.8172509e-06 -2.7013847e-06 -0.0065464473 0 19434900 -0.0065464503 -0.0065464503 5.5968418e-07 1.5656067e-06 2.7625379e-06 -2.6490921e-06 -0.0065464503 0 19435000 -0.0065464531 -0.0065464531 5.4882407e-07 1.5354987e-06 2.7093818e-06 -2.5984083e-06 -0.0065464531 0 19435100 -0.006546456 -0.006546456 5.382325e-07 1.5062372e-06 2.65773e-06 -2.5492697e-06 -0.006546456 0 19435200 -0.0065464588 -0.0065464588 5.2790353e-07 1.4777943e-06 2.607532e-06 -2.5016156e-06 -0.0065464588 0 19435300 -0.0065464615 -0.0065464615 5.178312e-07 1.4501427e-06 2.5587391e-06 -2.4553882e-06 -0.0065464615 0 19435400 -0.0065464642 -0.0065464642 5.0800962e-07 1.4232567e-06 2.5113045e-06 -2.4105323e-06 -0.0065464642 0 19435500 -0.0065464669 -0.0065464669 4.9843289e-07 1.397111e-06 2.465183e-06 -2.3669953e-06 -0.0065464669 0 19435600 -0.0065464695 -0.0065464695 4.8909521e-07 1.3716814e-06 2.4203312e-06 -2.3247269e-06 -0.0065464695 0 19435700 -0.0065464721 -0.0065464721 4.799908e-07 1.3469446e-06 2.3767072e-06 -2.2836794e-06 -0.0065464721 0 19435800 -0.0065464746 -0.0065464746 4.7111398e-07 1.3228782e-06 2.3342706e-06 -2.2438068e-06 -0.0065464746 0 19435900 -0.0065464772 -0.0065464772 4.6245912e-07 1.2994603e-06 2.2929825e-06 -2.2050655e-06 -0.0065464772 0 19436000 -0.0065464796 -0.0065464796 4.5402069e-07 1.2766702e-06 2.2528056e-06 -2.1674137e-06 -0.0065464796 0 19436100 -0.0065464821 -0.0065464821 4.4579324e-07 1.2544876e-06 2.2137036e-06 -2.1308115e-06 -0.0065464821 0 19436200 -0.0065464845 -0.0065464845 4.377714e-07 1.2328931e-06 2.1756419e-06 -2.0952207e-06 -0.0065464845 0 19436300 -0.0065464868 -0.0065464868 4.299499e-07 1.2118678e-06 2.1385867e-06 -2.0606048e-06 -0.0065464868 0 19436400 -0.0065464892 -0.0065464892 4.2232357e-07 1.1913936e-06 2.1025059e-06 -2.0269289e-06 -0.0065464892 0 19436500 -0.0065464915 -0.0065464915 4.1488735e-07 1.1714532e-06 2.0673683e-06 -1.9941594e-06 -0.0065464915 0 19436600 -0.0065464937 -0.0065464937 4.0763625e-07 1.1520296e-06 2.0331437e-06 -1.9622645e-06 -0.0065464937 0 19436700 -0.006546496 -0.006546496 4.0056541e-07 1.1331065e-06 1.9998031e-06 -1.9312134e-06 -0.006546496 0 19436800 -0.0065464982 -0.0065464982 3.9367004e-07 1.1146682e-06 1.9673187e-06 -1.9009768e-06 -0.0065464982 0 19436900 -0.0065465004 -0.0065465004 3.8694552e-07 1.0966996e-06 1.9356634e-06 -1.8715264e-06 -0.0065465004 0 19437000 -0.0065465025 -0.0065465025 3.8038725e-07 1.0791861e-06 1.9048112e-06 -1.8428355e-06 -0.0065465025 0 19437100 -0.0065465047 -0.0065465047 3.739908e-07 1.0621134e-06 1.8747369e-06 -1.814878e-06 -0.0065465047 0 19437200 -0.0065465068 -0.0065465068 3.6775181e-07 1.0454681e-06 1.8454165e-06 -1.7876291e-06 -0.0065465068 0 19437300 -0.0065465089 -0.0065465089 3.6166603e-07 1.0292368e-06 1.8168264e-06 -1.7610651e-06 -0.0065465089 0 19437400 -0.0065465109 -0.0065465109 3.5572933e-07 1.013407e-06 1.7889442e-06 -1.7351632e-06 -0.0065465109 0 19437500 -0.0065465129 -0.0065465129 3.4993764e-07 9.9796622e-07 1.761748e-06 -1.7099013e-06 -0.0065465129 0 19437600 -0.0065465149 -0.0065465149 3.4428704e-07 9.8290276e-07 1.7352168e-06 -1.6852585e-06 -0.0065465149 0 19437700 -0.0065465169 -0.0065465169 3.3877369e-07 9.6820511e-07 1.7093304e-06 -1.6612144e-06 -0.0065465169 0 19437800 -0.0065465189 -0.0065465189 3.3339384e-07 9.5386222e-07 1.6840691e-06 -1.6377498e-06 -0.0065465189 0 19437900 -0.0065465208 -0.0065465208 3.2814384e-07 9.3986341e-07 1.659414e-06 -1.6148459e-06 -0.0065465208 0 19438000 -0.0065465227 -0.0065465227 3.2302013e-07 9.2619833e-07 1.6353469e-06 -1.5924848e-06 -0.0065465227 0 19438100 -0.0065465246 -0.0065465246 3.1801926e-07 9.1285704e-07 1.61185e-06 -1.5706492e-06 -0.0065465246 0 19438200 -0.0065465265 -0.0065465265 3.1313788e-07 8.9982988e-07 1.5889064e-06 -1.5493226e-06 -0.0065465265 0 19438300 -0.0065465283 -0.0065465283 3.0837269e-07 8.8710755e-07 1.5664995e-06 -1.528489e-06 -0.0065465283 0 19438400 -0.0065465302 -0.0065465302 3.0372051e-07 8.7468103e-07 1.5446134e-06 -1.508133e-06 -0.0065465302 0 19438500 -0.006546532 -0.006546532 2.9917824e-07 8.6254165e-07 1.5232329e-06 -1.4882398e-06 -0.006546532 0 19438600 -0.0065465338 -0.0065465338 2.9474289e-07 8.5068099e-07 1.502343e-06 -1.4687953e-06 -0.0065465338 0 19438700 -0.0065465355 -0.0065465355 2.9041148e-07 8.3909089e-07 1.4819293e-06 -1.4497858e-06 -0.0065465355 0 19438800 -0.0065465373 -0.0065465373 2.8618119e-07 8.2776353e-07 1.461978e-06 -1.431198e-06 -0.0065465373 0 19438900 -0.006546539 -0.006546539 2.8204924e-07 8.1669129e-07 1.4424757e-06 -1.4130192e-06 -0.006546539 0 19439000 -0.0065465407 -0.0065465407 2.7801294e-07 8.0586681e-07 1.4234093e-06 -1.3952373e-06 -0.0065465407 0 19439056 -0.0065465417 -0.0065465417 2.7579341e-07 7.9991067e-07 1.4129179e-06 -1.3854483e-06 -0.0065465417 0 Loop time of 44.1022 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654600969461 -0.00654654168031 -0.00654654169728 Force two-norm initial, final = 5.78748e-05 4.11962e-06 Force max component initial, final = 5.55407e-05 1.00721e-06 Final line search alpha, max atom move = 1 1.00721e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.781 | 39.781 | 39.781 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1074 | 1.1074 | 1.1074 | 0.0 | 2.51 Output | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.01 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.20 Other | | 3.122 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19439056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19439056 -0.0065421939 -0.0065421939 0.006054032 -0.0024995399 0.00056523052 0.020096405 -0.0065421939 0 19439100 -0.0065422185 -0.0065422185 1.4136279e-05 -0.00032573261 -8.5674264e-05 0.00045381571 -0.0065422185 0 19439200 -0.006542235 -0.006542235 1.7938333e-06 7.7569205e-06 1.0773904e-05 -1.3149325e-05 -0.006542235 0 19439300 -0.0065422508 -0.0065422508 1.7777733e-06 7.9365337e-06 1.0219911e-05 -1.2823125e-05 -0.0065422508 0 19439400 -0.0065422658 -0.0065422658 1.7604969e-06 7.7021415e-06 9.9131021e-06 -1.2333753e-05 -0.0065422658 0 19439500 -0.0065422801 -0.0065422801 1.7413686e-06 7.475302e-06 9.6184176e-06 -1.1869614e-05 -0.0065422801 0 19439600 -0.0065422937 -0.0065422937 1.7206365e-06 7.2566145e-06 9.3345399e-06 -1.1429245e-05 -0.0065422937 0 19439700 -0.0065423067 -0.0065423067 1.6985256e-06 7.0457581e-06 9.0610231e-06 -1.1011204e-05 -0.0065423067 0 19439800 -0.0065423192 -0.0065423192 1.67524e-06 6.8424236e-06 8.7974434e-06 -1.0614147e-05 -0.0065423192 0 19439900 -0.0065423311 -0.0065423311 1.6509639e-06 6.6463147e-06 8.5433965e-06 -1.023682e-05 -0.0065423311 0 19440000 -0.0065423425 -0.0065423425 1.6258637e-06 6.4571478e-06 8.298496e-06 -9.8780527e-06 -0.0065423425 0 19440100 -0.0065423534 -0.0065423534 1.6000897e-06 6.2746512e-06 8.0623729e-06 -9.5367551e-06 -0.0065423534 0 19440200 -0.0065423639 -0.0065423639 1.5737772e-06 6.0985648e-06 7.8346743e-06 -9.2119077e-06 -0.0065423639 0 19440300 -0.006542374 -0.006542374 1.5470479e-06 5.9286394e-06 7.6150633e-06 -8.9025588e-06 -0.006542374 0 19440400 -0.0065423836 -0.0065423836 1.5200115e-06 5.764636e-06 7.4032174e-06 -8.6078189e-06 -0.0065423836 0 19440500 -0.0065423929 -0.0065423929 1.492766e-06 5.6063258e-06 7.1988284e-06 -8.3268564e-06 -0.0065423929 0 19440600 -0.0065424019 -0.0065424019 1.4653992e-06 5.4534895e-06 7.0016015e-06 -8.0588933e-06 -0.0065424019 0 19440700 -0.0065424105 -0.0065424105 1.4379899e-06 5.3059167e-06 6.8112547e-06 -7.8032017e-06 -0.0065424105 0 19440800 -0.0065424188 -0.0065424188 1.4106079e-06 5.1634059e-06 6.6275179e-06 -7.5591e-06 -0.0065424188 0 19440900 -0.0065424268 -0.0065424268 1.3833156e-06 5.0257638e-06 6.4501329e-06 -7.32595e-06 -0.0065424268 0 19441000 -0.0065424346 -0.0065424346 1.356168e-06 4.8928049e-06 6.2788525e-06 -7.1031534e-06 -0.0065424346 0 19441100 -0.0065424421 -0.0065424421 1.329214e-06 4.7643517e-06 6.1134398e-06 -6.8901494e-06 -0.0065424421 0 19441200 -0.0065424493 -0.0065424493 1.3024965e-06 4.6402334e-06 5.9536681e-06 -6.686412e-06 -0.0065424493 0 19441259 -0.0065424534 -0.0065424534 1.2871237e-06 4.5701664e-06 5.8634994e-06 -6.5722945e-06 -0.0065424534 0 Loop time of 9.72837 on 1 procs for 2203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654219394699 -0.00654245342124 -0.00654245342124 Force two-norm initial, final = 5.52188e-05 8.36334e-06 Force max component initial, final = 5.31526e-05 2.44662e-06 Final line search alpha, max atom move = 0.5 1.22331e-06 Iterations, force evaluations = 2203 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.594 | 8.594 | 8.594 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19102 | 0.19102 | 0.19102 | 0.0 | 1.96 Output | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.01 Modify | 0.0025165 | 0.0025165 | 0.0025165 | 0.0 | 0.03 Other | | 0.9401 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19441259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19441259 -0.0065387852 -0.0065387852 0.0050971528 -0.0030981758 0.00075200938 0.017637625 -0.0065387852 0 19441300 -0.0065388111 -0.0065388111 1.7827871e-05 -0.0003963897 -5.0508175e-05 0.00050038149 -0.0065388111 0 19441400 -0.0065388404 -0.0065388404 2.0381267e-06 1.3204395e-05 1.4417389e-05 -2.1507404e-05 -0.0065388404 0 19441500 -0.0065388681 -0.0065388681 2.0445965e-06 1.333823e-05 1.3598595e-05 -2.0803035e-05 -0.0065388681 0 19441600 -0.0065388944 -0.0065388944 2.0467417e-06 1.2918656e-05 1.3167574e-05 -1.9946005e-05 -0.0065388944 0 19441700 -0.0065389195 -0.0065389195 2.0441364e-06 1.2514144e-05 1.2754553e-05 -1.9136289e-05 -0.0065389195 0 19441800 -0.0065389433 -0.0065389433 2.0373213e-06 1.2125291e-05 1.2357557e-05 -1.8370884e-05 -0.0065389433 0 19441900 -0.0065389659 -0.0065389659 2.0267869e-06 1.1751411e-05 1.1975877e-05 -1.7646928e-05 -0.0065389659 0 19442000 -0.0065389875 -0.0065389875 2.0129778e-06 1.1391854e-05 1.1608844e-05 -1.6961765e-05 -0.0065389875 0 19442100 -0.0065390081 -0.0065390081 1.9962965e-06 1.1045998e-05 1.1255822e-05 -1.631293e-05 -0.0065390081 0 19442200 -0.0065390277 -0.0065390277 1.9771073e-06 1.0713252e-05 1.0916204e-05 -1.5698134e-05 -0.0065390277 0 19442300 -0.0065390465 -0.0065390465 1.9557395e-06 1.0393054e-05 1.0589414e-05 -1.511525e-05 -0.0065390465 0 19442400 -0.0065390645 -0.0065390645 1.932491e-06 1.0084869e-05 1.0274905e-05 -1.45623e-05 -0.0065390645 0 19442500 -0.0065390817 -0.0065390817 1.9076307e-06 9.7881855e-06 9.9721519e-06 -1.4037445e-05 -0.0065390817 0 19442600 -0.0065390982 -0.0065390982 1.8814011e-06 9.5025188e-06 9.6806585e-06 -1.3538974e-05 -0.0065390982 0 19442700 -0.006539114 -0.006539114 1.854021e-06 9.2274055e-06 9.39995e-06 -1.3065293e-05 -0.006539114 0 19442800 -0.0065391291 -0.0065391291 1.8256874e-06 8.9624039e-06 9.1295742e-06 -1.2614916e-05 -0.0065391291 0 19442900 -0.0065391437 -0.0065391437 1.7965774e-06 8.707093e-06 8.8690999e-06 -1.2186461e-05 -0.0065391437 0 19443000 -0.0065391577 -0.0065391577 1.7668503e-06 8.4610711e-06 8.618116e-06 -1.1778636e-05 -0.0065391577 0 19443100 -0.0065391712 -0.0065391712 1.7366487e-06 8.2239549e-06 8.37623e-06 -1.1390239e-05 -0.0065391712 0 19443200 -0.0065391842 -0.0065391842 1.7061007e-06 7.9953786e-06 8.1430675e-06 -1.1020144e-05 -0.0065391842 0 19443300 -0.0065391968 -0.0065391968 1.6753206e-06 7.774993e-06 7.9182713e-06 -1.0667302e-05 -0.0065391968 0 19443400 -0.0065392088 -0.0065392088 1.6444104e-06 7.5624646e-06 7.7015e-06 -1.0330733e-05 -0.0065392088 0 19443500 -0.0065392205 -0.0065392205 1.6134611e-06 7.3574749e-06 7.4924279e-06 -1.000952e-05 -0.0065392205 0 19443600 -0.0065392318 -0.0065392318 1.5825533e-06 7.1597198e-06 7.2907437e-06 -9.7028035e-06 -0.0065392318 0 19443700 -0.0065392427 -0.0065392427 1.5517586e-06 6.9689084e-06 7.09615e-06 -9.4097824e-06 -0.0065392427 0 19443800 -0.0065392533 -0.0065392533 1.5211402e-06 6.7847629e-06 6.9083626e-06 -9.1297048e-06 -0.0065392533 0 19443900 -0.0065392635 -0.0065392635 1.4907537e-06 6.6070177e-06 6.7271099e-06 -8.8618666e-06 -0.0065392635 0 19444000 -0.0065392735 -0.0065392735 1.4606477e-06 6.4354187e-06 6.5521323e-06 -8.6056079e-06 -0.0065392735 0 19444100 -0.0065392831 -0.0065392831 1.4308648e-06 6.2697232e-06 6.3831813e-06 -8.3603101e-06 -0.0065392831 0 19444200 -0.0065392924 -0.0065392924 1.4014419e-06 6.1096988e-06 6.2200195e-06 -8.1253927e-06 -0.0065392924 0 19444300 -0.0065393015 -0.0065393015 1.3724107e-06 5.9551231e-06 6.0624196e-06 -7.9003107e-06 -0.0065393015 0 19444400 -0.0065393103 -0.0065393103 1.3437984e-06 5.8057836e-06 5.9101642e-06 -7.6845526e-06 -0.0065393103 0 19444500 -0.0065393189 -0.0065393189 1.3156281e-06 5.6614766e-06 5.7630454e-06 -7.4776377e-06 -0.0065393189 0 19444600 -0.0065393273 -0.0065393273 1.2879191e-06 5.5220074e-06 5.6208639e-06 -7.2791139e-06 -0.0065393273 0 19444700 -0.0065393354 -0.0065393354 1.2606873e-06 5.3871893e-06 5.4834291e-06 -7.0885565e-06 -0.0065393354 0 19444800 -0.0065393433 -0.0065393433 1.2339456e-06 5.2568436e-06 5.3505586e-06 -6.9055654e-06 -0.0065393433 0 19444900 -0.0065393511 -0.0065393511 1.2077041e-06 5.1307994e-06 5.2220774e-06 -6.7297643e-06 -0.0065393511 0 19445000 -0.0065393586 -0.0065393586 1.1819707e-06 5.0088927e-06 5.0978181e-06 -6.5607987e-06 -0.0065393586 0 19445100 -0.006539366 -0.006539366 1.1567507e-06 4.8909664e-06 4.9776203e-06 -6.3983345e-06 -0.006539366 0 19445200 -0.0065393732 -0.0065393732 1.1320479e-06 4.7768701e-06 4.8613304e-06 -6.2420568e-06 -0.0065393732 0 19445300 -0.0065393802 -0.0065393802 1.107864e-06 4.6664597e-06 4.748801e-06 -6.0916686e-06 -0.0065393802 0 19445400 -0.0065393871 -0.0065393871 1.0841993e-06 4.5595968e-06 4.6398909e-06 -5.9468897e-06 -0.0065393871 0 19445500 -0.0065393938 -0.0065393938 1.0610528e-06 4.4561489e-06 4.5344648e-06 -5.8074554e-06 -0.0065393938 0 19445600 -0.0065394004 -0.0065394004 1.038422e-06 4.3559891e-06 4.432393e-06 -5.673116e-06 -0.0065394004 0 19445700 -0.0065394068 -0.0065394068 1.0163037e-06 4.2589954e-06 4.333551e-06 -5.5436352e-06 -0.0065394068 0 19445800 -0.0065394131 -0.0065394131 9.9469346e-07 4.1650509e-06 4.2378195e-06 -5.41879e-06 -0.0065394131 0 19445900 -0.0065394193 -0.0065394193 9.7358613e-07 4.0740436e-06 4.145084e-06 -5.2983692e-06 -0.0065394193 0 19446000 -0.0065394254 -0.0065394254 9.5297583e-07 3.9858659e-06 4.0552346e-06 -5.1821731e-06 -0.0065394254 0 19446100 -0.0065394313 -0.0065394313 9.3285605e-07 3.9004146e-06 3.9681661e-06 -5.0700126e-06 -0.0065394313 0 19446200 -0.0065394372 -0.0065394372 9.1321975e-07 3.8175906e-06 3.8837772e-06 -4.9617086e-06 -0.0065394372 0 19446300 -0.0065394429 -0.0065394429 8.9405944e-07 3.7372989e-06 3.801971e-06 -4.8570916e-06 -0.0065394429 0 19446400 -0.0065394485 -0.0065394485 8.753672e-07 3.6594481e-06 3.7226543e-06 -4.7560008e-06 -0.0065394485 0 19446500 -0.006539454 -0.006539454 8.5713487e-07 3.5839507e-06 3.6457375e-06 -4.6582836e-06 -0.006539454 0 19446600 -0.0065394594 -0.0065394594 8.3935394e-07 3.5107224e-06 3.5711349e-06 -4.5637955e-06 -0.0065394594 0 19446700 -0.0065394648 -0.0065394648 8.2201576e-07 3.4396825e-06 3.4987639e-06 -4.4723992e-06 -0.0065394648 0 19446800 -0.00653947 -0.00653947 8.0511148e-07 3.3707534e-06 3.4285453e-06 -4.3839643e-06 -0.00653947 0 19446900 -0.0065394751 -0.0065394751 7.8863213e-07 3.3038605e-06 3.360403e-06 -4.2983671e-06 -0.0065394751 0 19447000 -0.0065394802 -0.0065394802 7.7256868e-07 3.2389321e-06 3.2942639e-06 -4.2154899e-06 -0.0065394802 0 19447100 -0.0065394852 -0.0065394852 7.5691202e-07 3.1758993e-06 3.2300577e-06 -4.135221e-06 -0.0065394852 0 19447200 -0.0065394901 -0.0065394901 7.4165304e-07 3.1146961e-06 3.1677169e-06 -4.0574539e-06 -0.0065394901 0 19447300 -0.0065394949 -0.0065394949 7.2678264e-07 3.0552588e-06 3.1071766e-06 -3.9820875e-06 -0.0065394949 0 19447400 -0.0065394997 -0.0065394997 7.1229171e-07 2.9975262e-06 3.0483744e-06 -3.9090255e-06 -0.0065394997 0 19447500 -0.0065395044 -0.0065395044 6.9817126e-07 2.9414397e-06 2.9912504e-06 -3.8381763e-06 -0.0065395044 0 19447600 -0.006539509 -0.006539509 6.8441231e-07 2.8869426e-06 2.9357469e-06 -3.7694525e-06 -0.006539509 0 19447700 -0.0065395135 -0.0065395135 6.71006e-07 2.8339807e-06 2.8818083e-06 -3.702771e-06 -0.0065395135 0 19447800 -0.006539518 -0.006539518 6.5794354e-07 2.7825016e-06 2.8293815e-06 -3.6380524e-06 -0.006539518 0 19447900 -0.0065395224 -0.0065395224 6.452163e-07 2.732455e-06 2.778415e-06 -3.5752211e-06 -0.0065395224 0 19448000 -0.0065395268 -0.0065395268 6.3281569e-07 2.6837926e-06 2.7288595e-06 -3.5142051e-06 -0.0065395268 0 19448100 -0.0065395311 -0.0065395311 6.2073335e-07 2.6364678e-06 2.6806676e-06 -3.4549353e-06 -0.0065395311 0 19448200 -0.0065395353 -0.0065395353 6.0896098e-07 2.5904358e-06 2.6337935e-06 -3.3973463e-06 -0.0065395353 0 19448300 -0.0065395395 -0.0065395395 5.9749048e-07 2.5456535e-06 2.5881932e-06 -3.3413752e-06 -0.0065395395 0 19448400 -0.0065395436 -0.0065395436 5.8631386e-07 2.5020793e-06 2.5438244e-06 -3.2869621e-06 -0.0065395436 0 19448500 -0.0065395477 -0.0065395477 5.7542332e-07 2.4596734e-06 2.5006463e-06 -3.2340498e-06 -0.0065395477 0 19448600 -0.0065395517 -0.0065395517 5.6481117e-07 2.4183973e-06 2.4586197e-06 -3.1825835e-06 -0.0065395517 0 19448700 -0.0065395557 -0.0065395557 5.5446993e-07 2.3782138e-06 2.4177068e-06 -3.1325108e-06 -0.0065395557 0 19448800 -0.0065395596 -0.0065395596 5.4439227e-07 2.3390874e-06 2.3778713e-06 -3.0837818e-06 -0.0065395596 0 19448900 -0.0065395635 -0.0065395635 5.3457101e-07 2.3009836e-06 2.339078e-06 -3.0363485e-06 -0.0065395635 0 19449000 -0.0065395673 -0.0065395673 5.2499914e-07 2.2638694e-06 2.3012932e-06 -2.9901651e-06 -0.0065395673 0 19449100 -0.0065395711 -0.0065395711 5.1566981e-07 2.2277128e-06 2.2644844e-06 -2.9451877e-06 -0.0065395711 0 19449200 -0.0065395748 -0.0065395748 5.0657636e-07 2.1924832e-06 2.2286202e-06 -2.9013743e-06 -0.0065395748 0 19449300 -0.0065395785 -0.0065395785 4.9771224e-07 2.1581508e-06 2.1936704e-06 -2.8586846e-06 -0.0065395785 0 19449400 -0.0065395821 -0.0065395821 4.8907112e-07 2.1246873e-06 2.159606e-06 -2.8170799e-06 -0.0065395821 0 19449500 -0.0065395857 -0.0065395857 4.806468e-07 2.092065e-06 2.1263989e-06 -2.7765234e-06 -0.0065395857 0 19449600 -0.0065395893 -0.0065395893 4.7243325e-07 2.0602574e-06 2.0940219e-06 -2.7369796e-06 -0.0065395893 0 19449700 -0.0065395928 -0.0065395928 4.6442458e-07 2.029239e-06 2.0624491e-06 -2.6984144e-06 -0.0065395928 0 19449800 -0.0065395963 -0.0065395963 4.5661507e-07 1.9989851e-06 2.0316553e-06 -2.6607952e-06 -0.0065395963 0 19449900 -0.0065395998 -0.0065395998 4.4899916e-07 1.9694719e-06 2.0016162e-06 -2.6240906e-06 -0.0065395998 0 19450000 -0.0065396032 -0.0065396032 4.4157141e-07 1.9406765e-06 1.9723085e-06 -2.5882707e-06 -0.0065396032 0 19450100 -0.0065396065 -0.0065396065 4.3432656e-07 1.9125767e-06 1.9437096e-06 -2.5533066e-06 -0.0065396065 0 19450200 -0.0065396099 -0.0065396099 4.2725947e-07 1.8851512e-06 1.9157976e-06 -2.5191704e-06 -0.0065396099 0 19450300 -0.0065396132 -0.0065396132 4.2036516e-07 1.8583794e-06 1.8885517e-06 -2.4858356e-06 -0.0065396132 0 19450400 -0.0065396164 -0.0065396164 4.1363878e-07 1.8322414e-06 1.8619516e-06 -2.4532766e-06 -0.0065396164 0 19450500 -0.0065396197 -0.0065396197 4.0707561e-07 1.8067181e-06 1.8359776e-06 -2.4214688e-06 -0.0065396197 0 19450600 -0.0065396229 -0.0065396229 4.0067108e-07 1.7817908e-06 1.8106109e-06 -2.3903885e-06 -0.0065396229 0 19450700 -0.006539626 -0.006539626 3.9442073e-07 1.7574418e-06 1.7858333e-06 -2.360013e-06 -0.006539626 0 19450800 -0.0065396292 -0.0065396292 3.8832025e-07 1.7336538e-06 1.7616272e-06 -2.3303203e-06 -0.0065396292 0 19450900 -0.0065396323 -0.0065396323 3.8236543e-07 1.7104101e-06 1.7379756e-06 -2.3012894e-06 -0.0065396323 0 19451000 -0.0065396354 -0.0065396354 3.765522e-07 1.6876946e-06 1.7148621e-06 -2.2729001e-06 -0.0065396354 0 19451100 -0.0065396384 -0.0065396384 3.7087658e-07 1.6654918e-06 1.6922708e-06 -2.2451328e-06 -0.0065396384 0 19451200 -0.0065396414 -0.0065396414 3.6533475e-07 1.6437866e-06 1.6701864e-06 -2.2179688e-06 -0.0065396414 0 19451259 -0.0065396432 -0.0065396432 3.621263e-07 1.631208e-06 1.6573884e-06 -2.2022176e-06 -0.0065396432 0 Loop time of 44.0807 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653878517099 -0.00653964315004 -0.00653964317987 Force two-norm initial, final = 5.0623e-05 5.46162e-06 Force max component initial, final = 4.66674e-05 1.31234e-06 Final line search alpha, max atom move = 1 1.31234e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.707 | 39.707 | 39.707 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89503 | 0.89503 | 0.89503 | 0.0 | 2.03 Output | 0.0034688 | 0.0034688 | 0.0034688 | 0.0 | 0.01 Modify | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.26 Other | | 3.363 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19451259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19451259 -0.0065365847 -0.0065365847 0.0043613421 -0.0022141464 0.00063637765 0.014661795 -0.0065365847 0 19451300 -0.0065365991 -0.0065365991 1.5473399e-05 -0.00031179313 -6.0179101e-05 0.00041839243 -0.0065365991 0 19451400 -0.0065366115 -0.0065366115 1.980643e-06 8.7294012e-06 8.1980242e-06 -1.0985496e-05 -0.0065366115 0 19451500 -0.0065366234 -0.0065366234 1.9424883e-06 8.8913329e-06 7.7083337e-06 -1.0772202e-05 -0.0065366234 0 19451600 -0.0065366348 -0.0065366348 1.9049038e-06 8.6384194e-06 7.4879013e-06 -1.0411609e-05 -0.0065366348 0 19451700 -0.0065366458 -0.0065366458 1.8672626e-06 8.39375e-06 7.2762802e-06 -1.0068242e-05 -0.0065366458 0 19451800 -0.0065366564 -0.0065366564 1.8296663e-06 8.1579148e-06 7.0722498e-06 -9.7411657e-06 -0.0065366564 0 19451900 -0.0065366666 -0.0065366666 1.7922053e-06 7.9305573e-06 6.8755035e-06 -9.4294448e-06 -0.0065366666 0 19452000 -0.0065366765 -0.0065366765 1.7549594e-06 7.7113344e-06 6.6857503e-06 -9.1322065e-06 -0.0065366765 0 19452100 -0.006536686 -0.006536686 1.7179988e-06 7.4999185e-06 6.5027119e-06 -8.848634e-06 -0.006536686 0 19452200 -0.0065366952 -0.0065366952 1.6813851e-06 7.2959962e-06 6.3261222e-06 -8.5779631e-06 -0.0065366952 0 19452300 -0.0065367041 -0.0065367041 1.6451721e-06 7.0992682e-06 6.1557264e-06 -8.3194784e-06 -0.0065367041 0 19452400 -0.0065367127 -0.0065367127 1.6094062e-06 6.9094479e-06 5.9912807e-06 -8.07251e-06 -0.0065367127 0 19452500 -0.0065367211 -0.0065367211 1.5741278e-06 6.7262616e-06 5.8325517e-06 -7.8364298e-06 -0.0065367211 0 19452600 -0.0065367292 -0.0065367292 1.5393712e-06 6.5494473e-06 5.6793159e-06 -7.6106496e-06 -0.0065367292 0 19452700 -0.006536737 -0.006536737 1.5051655e-06 6.3787542e-06 5.5313596e-06 -7.3946171e-06 -0.006536737 0 19452800 -0.0065367447 -0.0065367447 1.4715351e-06 6.2139424e-06 5.3884776e-06 -7.1878146e-06 -0.0065367447 0 19452900 -0.0065367521 -0.0065367521 1.4385002e-06 6.0547825e-06 5.2504739e-06 -6.9897559e-06 -0.0065367521 0 19453000 -0.0065367593 -0.0065367593 1.4060769e-06 5.9010546e-06 5.1171603e-06 -6.7999842e-06 -0.0065367593 0 19453100 -0.0065367664 -0.0065367664 1.3742782e-06 5.7525482e-06 4.9883568e-06 -6.6180705e-06 -0.0065367664 0 19453200 -0.0065367732 -0.0065367732 1.3431137e-06 5.6090618e-06 4.8638906e-06 -6.4436114e-06 -0.0065367732 0 19453300 -0.0065367799 -0.0065367799 1.3125903e-06 5.4704022e-06 4.7435964e-06 -6.2762276e-06 -0.0065367799 0 19453400 -0.0065367865 -0.0065367865 1.2827127e-06 5.3363847e-06 4.6273155e-06 -6.1155621e-06 -0.0065367865 0 19453500 -0.0065367928 -0.0065367928 1.253483e-06 5.2068319e-06 4.5148958e-06 -5.9612788e-06 -0.0065367928 0 19453600 -0.0065367991 -0.0065367991 1.2249015e-06 5.0815742e-06 4.4061916e-06 -5.8130613e-06 -0.0065367991 0 19453700 -0.0065368052 -0.0065368052 1.1969668e-06 4.9604486e-06 4.3010631e-06 -5.6706114e-06 -0.0065368052 0 19453800 -0.0065368111 -0.0065368111 1.1696758e-06 4.8432992e-06 4.199376e-06 -5.5336479e-06 -0.0065368111 0 19453900 -0.0065368169 -0.0065368169 1.1430242e-06 4.7299765e-06 4.1010019e-06 -5.4019059e-06 -0.0065368169 0 19454000 -0.0065368226 -0.0065368226 1.1170064e-06 4.620337e-06 4.0058172e-06 -5.275135e-06 -0.0065368226 0 19454100 -0.0065368282 -0.0065368282 1.0916158e-06 4.5142431e-06 3.9137037e-06 -5.1530993e-06 -0.0065368282 0 19454200 -0.0065368337 -0.0065368337 1.0668449e-06 4.4115629e-06 3.8245475e-06 -5.0355757e-06 -0.0065368337 0 19454300 -0.0065368391 -0.0065368391 1.0426853e-06 4.3121698e-06 3.7382398e-06 -4.9223536e-06 -0.0065368391 0 19454400 -0.0065368444 -0.0065368444 1.0191281e-06 4.2159425e-06 3.6546758e-06 -4.8132339e-06 -0.0065368444 0 19454500 -0.0065368495 -0.0065368495 9.9616367e-07 4.1227643e-06 3.573755e-06 -4.7080282e-06 -0.0065368495 0 19454600 -0.0065368546 -0.0065368546 9.7378195e-07 4.0325234e-06 3.4953809e-06 -4.6065585e-06 -0.0065368546 0 19454700 -0.0065368596 -0.0065368596 9.5197247e-07 3.9451125e-06 3.419461e-06 -4.5086561e-06 -0.0065368596 0 19454800 -0.0065368645 -0.0065368645 9.3072446e-07 3.8604286e-06 3.3459063e-06 -4.4141614e-06 -0.0065368645 0 19454900 -0.0065368693 -0.0065368693 9.1002683e-07 3.7783726e-06 3.2746312e-06 -4.3229233e-06 -0.0065368693 0 19455000 -0.0065368741 -0.0065368741 8.8986834e-07 3.6988496e-06 3.2055538e-06 -4.2347983e-06 -0.0065368741 0 19455100 -0.0065368787 -0.0065368787 8.7023758e-07 3.6217683e-06 3.1385951e-06 -4.1496507e-06 -0.0065368787 0 19455200 -0.0065368833 -0.0065368833 8.5112302e-07 3.5470412e-06 3.0736795e-06 -4.0673517e-06 -0.0065368833 0 19455300 -0.0065368879 -0.0065368879 8.3251308e-07 3.474584e-06 3.0107341e-06 -3.9877789e-06 -0.0065368879 0 19455400 -0.0065368923 -0.0065368923 8.1439619e-07 3.4043158e-06 2.949689e-06 -3.9108163e-06 -0.0065368923 0 19455500 -0.0065368967 -0.0065368967 7.9676073e-07 3.336159e-06 2.890477e-06 -3.8363537e-06 -0.0065368967 0 19455600 -0.006536901 -0.006536901 7.795952e-07 3.2700388e-06 2.8330333e-06 -3.7642865e-06 -0.006536901 0 19455700 -0.0065369053 -0.0065369053 7.628881e-07 3.2058834e-06 2.777296e-06 -3.6945151e-06 -0.0065369053 0 19455800 -0.0065369095 -0.0065369095 7.4662806e-07 3.143624e-06 2.7232051e-06 -3.626945e-06 -0.0065369095 0 19455900 -0.0065369137 -0.0065369137 7.308038e-07 3.0831941e-06 2.6707034e-06 -3.5614861e-06 -0.0065369137 0 19456000 -0.0065369178 -0.0065369178 7.1540419e-07 3.02453e-06 2.6197356e-06 -3.498053e-06 -0.0065369178 0 19456100 -0.0065369218 -0.0065369218 7.0041826e-07 2.9675704e-06 2.5702484e-06 -3.436564e-06 -0.0065369218 0 19456200 -0.0065369258 -0.0065369258 6.8583515e-07 2.9122562e-06 2.5221909e-06 -3.3769417e-06 -0.0065369258 0 19456300 -0.0065369297 -0.0065369297 6.7164421e-07 2.8585309e-06 2.4755139e-06 -3.3191121e-06 -0.0065369297 0 19456400 -0.0065369336 -0.0065369336 6.5783497e-07 2.8063397e-06 2.43017e-06 -3.2630048e-06 -0.0065369336 0 19456500 -0.0065369374 -0.0065369374 6.4439713e-07 2.7556303e-06 2.3861138e-06 -3.2085528e-06 -0.0065369374 0 19456600 -0.0065369412 -0.0065369412 6.3132058e-07 2.7063522e-06 2.3433014e-06 -3.1556918e-06 -0.0065369412 0 19456700 -0.006536945 -0.006536945 6.1859546e-07 2.6584566e-06 2.3016908e-06 -3.104361e-06 -0.006536945 0 19456800 -0.0065369487 -0.0065369487 6.0621205e-07 2.611897e-06 2.2612412e-06 -3.0545021e-06 -0.0065369487 0 19456900 -0.0065369523 -0.0065369523 5.9416088e-07 2.5666282e-06 2.2219137e-06 -3.0060593e-06 -0.0065369523 0 19457000 -0.006536956 -0.006536956 5.8243267e-07 2.522607e-06 2.1836707e-06 -2.9589797e-06 -0.006536956 0 19457100 -0.0065369595 -0.0065369595 5.7101837e-07 2.4797916e-06 2.146476e-06 -2.9132124e-06 -0.0065369595 0 19457200 -0.0065369631 -0.0065369631 5.5990911e-07 2.4381418e-06 2.1102946e-06 -2.8687091e-06 -0.0065369631 0 19457300 -0.0065369666 -0.0065369666 5.4909629e-07 2.397619e-06 2.0750931e-06 -2.8254232e-06 -0.0065369666 0 19457400 -0.00653697 -0.00653697 5.3857144e-07 2.358186e-06 2.040839e-06 -2.7833107e-06 -0.00653697 0 19457500 -0.0065369735 -0.0065369735 5.2832639e-07 2.3198068e-06 2.0075012e-06 -2.7423289e-06 -0.0065369735 0 19457600 -0.0065369769 -0.0065369769 5.1835309e-07 2.282447e-06 1.9750498e-06 -2.7024375e-06 -0.0065369769 0 19457700 -0.0065369802 -0.0065369802 5.0864377e-07 2.2460731e-06 1.9434558e-06 -2.6635976e-06 -0.0065369802 0 19457800 -0.0065369835 -0.0065369835 4.9919083e-07 2.2106533e-06 1.9126912e-06 -2.625772e-06 -0.0065369835 0 19457900 -0.0065369868 -0.0065369868 4.8998686e-07 2.1761564e-06 1.8827294e-06 -2.5889252e-06 -0.0065369868 0 19458000 -0.0065369901 -0.0065369901 4.8102469e-07 2.1425528e-06 1.8535443e-06 -2.5530231e-06 -0.0065369901 0 19458100 -0.0065369933 -0.0065369933 4.7229732e-07 2.1098138e-06 1.8251111e-06 -2.518033e-06 -0.0065369933 0 19458200 -0.0065369965 -0.0065369965 4.6379793e-07 2.0779116e-06 1.7974057e-06 -2.4839236e-06 -0.0065369965 0 19458300 -0.0065369997 -0.0065369997 4.555199e-07 2.0468197e-06 1.7704049e-06 -2.4506649e-06 -0.0065369997 0 19458400 -0.0065370028 -0.0065370028 4.4745682e-07 2.0165122e-06 1.7440864e-06 -2.4182281e-06 -0.0065370028 0 19458500 -0.0065370059 -0.0065370059 4.3960242e-07 1.9869644e-06 1.7184285e-06 -2.3865857e-06 -0.0065370059 0 19458600 -0.006537009 -0.006537009 4.3195065e-07 1.9581524e-06 1.6934106e-06 -2.355711e-06 -0.006537009 0 19458700 -0.006537012 -0.006537012 4.2449559e-07 1.930053e-06 1.6690125e-06 -2.3255787e-06 -0.006537012 0 19458800 -0.006537015 -0.006537015 4.1723153e-07 1.9026441e-06 1.6452149e-06 -2.2961644e-06 -0.006537015 0 19458900 -0.006537018 -0.006537018 4.1015291e-07 1.8759042e-06 1.6219991e-06 -2.2674446e-06 -0.006537018 0 19459000 -0.006537021 -0.006537021 4.0325432e-07 1.8498125e-06 1.5993471e-06 -2.2393967e-06 -0.006537021 0 19459100 -0.0065370239 -0.0065370239 3.9653054e-07 1.8243492e-06 1.5772417e-06 -2.2119992e-06 -0.0065370239 0 19459200 -0.0065370269 -0.0065370269 3.8997647e-07 1.7994948e-06 1.5556658e-06 -2.1852312e-06 -0.0065370269 0 19459300 -0.0065370298 -0.0065370298 3.8358718e-07 1.7752308e-06 1.5346035e-06 -2.1590728e-06 -0.0065370298 0 19459400 -0.0065370326 -0.0065370326 3.7735789e-07 1.7515393e-06 1.5140391e-06 -2.1335047e-06 -0.0065370326 0 19459500 -0.0065370355 -0.0065370355 3.7128394e-07 1.7284028e-06 1.4939574e-06 -2.1085084e-06 -0.0065370355 0 19459600 -0.0065370383 -0.0065370383 3.6536085e-07 1.7058047e-06 1.4743439e-06 -2.0840661e-06 -0.0065370383 0 19459700 -0.0065370411 -0.0065370411 3.5958422e-07 1.6837287e-06 1.4551846e-06 -2.0601607e-06 -0.0065370411 0 19459800 -0.0065370438 -0.0065370438 3.5394983e-07 1.6621593e-06 1.4364659e-06 -2.0367757e-06 -0.0065370438 0 19459900 -0.0065370466 -0.0065370466 3.4845358e-07 1.6410814e-06 1.4181746e-06 -2.0138953e-06 -0.0065370466 0 19460000 -0.0065370493 -0.0065370493 3.4309147e-07 1.6204805e-06 1.4002981e-06 -1.9915042e-06 -0.0065370493 0 19460100 -0.006537052 -0.006537052 3.3785964e-07 1.6003424e-06 1.3828242e-06 -1.9695877e-06 -0.006537052 0 19460200 -0.0065370547 -0.0065370547 3.3275434e-07 1.5806536e-06 1.365741e-06 -1.9481316e-06 -0.0065370547 0 19460300 -0.0065370574 -0.0065370574 3.2777193e-07 1.5614009e-06 1.3490371e-06 -1.9271222e-06 -0.0065370574 0 19460400 -0.00653706 -0.00653706 3.2290891e-07 1.5425716e-06 1.3327015e-06 -1.9065464e-06 -0.00653706 0 19460500 -0.0065370626 -0.0065370626 3.1816184e-07 1.5241536e-06 1.3167234e-06 -1.8863915e-06 -0.0065370626 0 19460600 -0.0065370652 -0.0065370652 3.1352742e-07 1.5061349e-06 1.3010927e-06 -1.8666453e-06 -0.0065370652 0 19460700 -0.0065370678 -0.0065370678 3.0900246e-07 1.488504e-06 1.2857992e-06 -1.8472959e-06 -0.0065370678 0 19460800 -0.0065370704 -0.0065370704 3.0458381e-07 1.47125e-06 1.2708334e-06 -1.828332e-06 -0.0065370704 0 19460900 -0.0065370729 -0.0065370729 3.0026848e-07 1.4543621e-06 1.256186e-06 -1.8097426e-06 -0.0065370729 0 19461000 -0.0065370754 -0.0065370754 2.9605354e-07 1.4378299e-06 1.2418479e-06 -1.7915172e-06 -0.0065370754 0 19461100 -0.0065370779 -0.0065370779 2.9193615e-07 1.4216434e-06 1.2278104e-06 -1.7736454e-06 -0.0065370779 0 19461200 -0.0065370804 -0.0065370804 2.8791358e-07 1.405793e-06 1.2140652e-06 -1.7561174e-06 -0.0065370804 0 19461259 -0.0065370819 -0.0065370819 2.8558365e-07 1.3965951e-06 1.2060892e-06 -1.7459333e-06 -0.0065370819 0 Loop time of 43.873 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653658473421 -0.00653708184888 -0.00653708187354 Force two-norm initial, final = 4.09211e-05 4.9656e-06 Force max component initial, final = 3.88087e-05 1.09254e-06 Final line search alpha, max atom move = 1 1.09254e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.69 | 39.69 | 39.69 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90238 | 0.90238 | 0.90238 | 0.0 | 2.06 Output | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.05 Modify | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.06 Other | | 3.229 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19461259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19461259 -0.006534396 -0.006534396 0.0038984933 -0.0011339816 0.00067639421 0.012153067 -0.006534396 0 19461300 -0.0065344056 -0.0065344056 1.3764809e-05 -0.00022625088 -6.9356284e-05 0.00033690159 -0.0065344056 0 19461400 -0.006534414 -0.006534414 1.8174101e-06 7.4050043e-06 6.1319255e-06 -8.0846997e-06 -0.006534414 0 19461500 -0.006534422 -0.006534422 1.7770885e-06 7.4722479e-06 5.8184719e-06 -7.9594541e-06 -0.006534422 0 19461600 -0.0065344298 -0.0065344298 1.7378027e-06 7.2681703e-06 5.6593483e-06 -7.7141104e-06 -0.0065344298 0 19461700 -0.0065344374 -0.0065344374 1.6990582e-06 7.0706818e-06 5.5062989e-06 -7.479806e-06 -0.0065344374 0 19461800 -0.0065344447 -0.0065344447 1.6608917e-06 6.880107e-06 5.3585517e-06 -7.2559837e-06 -0.0065344447 0 19461900 -0.0065344517 -0.0065344517 1.6233342e-06 6.6961759e-06 5.2159011e-06 -7.0420744e-06 -0.0065344517 0 19462000 -0.0065344586 -0.0065344586 1.5864119e-06 6.5186285e-06 5.0781513e-06 -6.8375441e-06 -0.0065344586 0 19462100 -0.0065344652 -0.0065344652 1.5501464e-06 6.3472162e-06 4.945115e-06 -6.6418919e-06 -0.0065344652 0 19462200 -0.0065344717 -0.0065344717 1.514555e-06 6.1817005e-06 4.8166121e-06 -6.4546475e-06 -0.0065344717 0 19462300 -0.006534478 -0.006534478 1.4796516e-06 6.0218535e-06 4.6924704e-06 -6.2753691e-06 -0.006534478 0 19462400 -0.0065344841 -0.0065344841 1.4454465e-06 5.8674566e-06 4.5725245e-06 -6.1036418e-06 -0.0065344841 0 19462500 -0.00653449 -0.00653449 1.411947e-06 5.7183004e-06 4.4566157e-06 -5.9390752e-06 -0.00653449 0 19462600 -0.0065344958 -0.0065344958 1.379158e-06 5.5741845e-06 4.344592e-06 -5.7813025e-06 -0.0065344958 0 19462700 -0.0065345015 -0.0065345015 1.3470818e-06 5.4349165e-06 4.2363073e-06 -5.6299784e-06 -0.0065345015 0 19462800 -0.006534507 -0.006534507 1.3157187e-06 5.3003122e-06 4.1316216e-06 -5.4847779e-06 -0.006534507 0 19462900 -0.0065345124 -0.0065345124 1.2850669e-06 5.1701951e-06 4.0304005e-06 -5.345395e-06 -0.0065345124 0 19463000 -0.0065345177 -0.0065345177 1.2551232e-06 5.0443958e-06 3.932515e-06 -5.2115413e-06 -0.0065345177 0 19463100 -0.0065345228 -0.0065345228 1.2258827e-06 4.9227519e-06 3.8378412e-06 -5.082945e-06 -0.0065345228 0 19463200 -0.0065345278 -0.0065345278 1.1973394e-06 4.8051077e-06 3.7462603e-06 -4.95935e-06 -0.0065345278 0 19463300 -0.0065345328 -0.0065345328 1.1694859e-06 4.6913138e-06 3.6576582e-06 -4.8405143e-06 -0.0065345328 0 19463400 -0.0065345376 -0.0065345376 1.1423141e-06 4.581227e-06 3.5719253e-06 -4.7262098e-06 -0.0065345376 0 19463500 -0.0065345423 -0.0065345423 1.1158149e-06 4.4747096e-06 3.4889563e-06 -4.6162212e-06 -0.0065345423 0 19463600 -0.006534547 -0.006534547 1.0899784e-06 4.3716298e-06 3.4086502e-06 -4.5103448e-06 -0.006534547 0 19463700 -0.0065345515 -0.0065345515 1.0647942e-06 4.271861e-06 3.33091e-06 -4.4083885e-06 -0.0065345515 0 19463800 -0.006534556 -0.006534556 1.0402512e-06 4.1752815e-06 3.2556424e-06 -4.3101703e-06 -0.006534556 0 19463900 -0.0065345604 -0.0065345604 1.016338e-06 4.0817747e-06 3.1827577e-06 -4.2155183e-06 -0.0065345604 0 19464000 -0.0065345647 -0.0065345647 9.9304289e-07 3.9912285e-06 3.1121699e-06 -4.1242698e-06 -0.0065345647 0 19464100 -0.0065345689 -0.0065345689 9.7035366e-07 3.9035353e-06 3.0437964e-06 -4.0362708e-06 -0.0065345689 0 19464200 -0.0065345731 -0.0065345731 9.4825801e-07 3.8185919e-06 2.9775575e-06 -3.9513753e-06 -0.0065345731 0 19464300 -0.0065345772 -0.0065345772 9.2674347e-07 3.7362988e-06 2.9133769e-06 -3.8694453e-06 -0.0065345772 0 19464400 -0.0065345813 -0.0065345813 9.0579742e-07 3.6565608e-06 2.8511812e-06 -3.7903498e-06 -0.0065345813 0 19464500 -0.0065345852 -0.0065345852 8.8540719e-07 3.5792863e-06 2.7908998e-06 -3.7139646e-06 -0.0065345852 0 19464600 -0.0065345892 -0.0065345892 8.6556007e-07 3.5043873e-06 2.7324647e-06 -3.6401718e-06 -0.0065345892 0 19464700 -0.006534593 -0.006534593 8.4624337e-07 3.4317791e-06 2.6758108e-06 -3.5688598e-06 -0.006534593 0 19464800 -0.0065345968 -0.0065345968 8.2744442e-07 3.3613804e-06 2.6208752e-06 -3.4999223e-06 -0.0065345968 0 19464900 -0.0065346006 -0.0065346006 8.0915066e-07 3.2931131e-06 2.5675976e-06 -3.4332587e-06 -0.0065346006 0 19465000 -0.0065346043 -0.0065346043 7.9134959e-07 3.2269021e-06 2.5159199e-06 -3.3687732e-06 -0.0065346043 0 19465100 -0.0065346079 -0.0065346079 7.7402885e-07 3.1626751e-06 2.4657864e-06 -3.3063749e-06 -0.0065346079 0 19465200 -0.0065346115 -0.0065346115 7.5717622e-07 3.1003626e-06 2.4171432e-06 -3.2459771e-06 -0.0065346115 0 19465300 -0.0065346151 -0.0065346151 7.4077963e-07 3.0398979e-06 2.3699386e-06 -3.1874976e-06 -0.0065346151 0 19465400 -0.0065346186 -0.0065346186 7.2482718e-07 2.9812167e-06 2.3241231e-06 -3.1308582e-06 -0.0065346186 0 19465500 -0.0065346221 -0.0065346221 7.0930714e-07 2.9242572e-06 2.2796486e-06 -3.0759843e-06 -0.0065346221 0 19465600 -0.0065346255 -0.0065346255 6.9420802e-07 2.8689599e-06 2.2364691e-06 -3.022805e-06 -0.0065346255 0 19465700 -0.0065346289 -0.0065346289 6.7951848e-07 2.8152677e-06 2.1945403e-06 -2.9712526e-06 -0.0065346289 0 19465800 -0.0065346323 -0.0065346323 6.6522743e-07 2.7631255e-06 2.1538196e-06 -2.9212628e-06 -0.0065346323 0 19465900 -0.0065346356 -0.0065346356 6.5132397e-07 2.7124804e-06 2.1142657e-06 -2.8727742e-06 -0.0065346356 0 19466000 -0.0065346389 -0.0065346389 6.3779744e-07 2.6632812e-06 2.0758393e-06 -2.8257282e-06 -0.0065346389 0 19466100 -0.0065346421 -0.0065346421 6.246374e-07 2.6154791e-06 2.0385021e-06 -2.780069e-06 -0.0065346421 0 19466200 -0.0065346453 -0.0065346453 6.1183365e-07 2.5690267e-06 2.0022176e-06 -2.7357433e-06 -0.0065346453 0 19466300 -0.0065346485 -0.0065346485 5.9937619e-07 2.5238785e-06 1.9669504e-06 -2.6927003e-06 -0.0065346485 0 19466400 -0.0065346516 -0.0065346516 5.8725529e-07 2.4799908e-06 1.9326664e-06 -2.6508914e-06 -0.0065346516 0 19466500 -0.0065346547 -0.0065346547 5.7546141e-07 2.4373214e-06 1.899333e-06 -2.6102702e-06 -0.0065346547 0 19466600 -0.0065346578 -0.0065346578 5.6398528e-07 2.3958297e-06 1.8669185e-06 -2.5707924e-06 -0.0065346578 0 19466700 -0.0065346609 -0.0065346609 5.5281782e-07 2.3554765e-06 1.8353926e-06 -2.5324156e-06 -0.0065346609 0 19466800 -0.0065346639 -0.0065346639 5.4195022e-07 2.3162242e-06 1.8047258e-06 -2.4950994e-06 -0.0065346639 0 19466900 -0.0065346669 -0.0065346669 5.3137386e-07 2.2780364e-06 1.7748901e-06 -2.4588049e-06 -0.0065346669 0 19467000 -0.0065346698 -0.0065346698 5.2108036e-07 2.2408782e-06 1.7458581e-06 -2.4234953e-06 -0.0065346698 0 19467100 -0.0065346728 -0.0065346728 5.1106158e-07 2.204716e-06 1.7176037e-06 -2.3891349e-06 -0.0065346728 0 19467200 -0.0065346757 -0.0065346757 5.0130955e-07 2.1695171e-06 1.6901016e-06 -2.35569e-06 -0.0065346757 0 19467300 -0.0065346786 -0.0065346786 4.9181656e-07 2.1352503e-06 1.6633273e-06 -2.3231278e-06 -0.0065346786 0 19467400 -0.0065346814 -0.0065346814 4.8257509e-07 2.1018854e-06 1.6372574e-06 -2.2914175e-06 -0.0065346814 0 19467500 -0.0065346842 -0.0065346842 4.7357783e-07 2.0693933e-06 1.6118692e-06 -2.260529e-06 -0.0065346842 0 19467600 -0.006534687 -0.006534687 4.6481766e-07 2.037746e-06 1.5871409e-06 -2.2304339e-06 -0.006534687 0 19467700 -0.0065346898 -0.0065346898 4.5628769e-07 2.0069164e-06 1.5630515e-06 -2.2011048e-06 -0.0065346898 0 19467800 -0.0065346926 -0.0065346926 4.4798122e-07 1.9768785e-06 1.5395805e-06 -2.1725153e-06 -0.0065346926 0 19467900 -0.0065346953 -0.0065346953 4.3989171e-07 1.9476071e-06 1.5167084e-06 -2.1446404e-06 -0.0065346953 0 19468000 -0.006534698 -0.006534698 4.3201282e-07 1.9190779e-06 1.4944163e-06 -2.1174557e-06 -0.006534698 0 19468100 -0.0065347007 -0.0065347007 4.2433843e-07 1.8912676e-06 1.4726859e-06 -2.0909382e-06 -0.0065347007 0 19468200 -0.0065347034 -0.0065347034 4.1686256e-07 1.8641536e-06 1.4514996e-06 -2.0650655e-06 -0.0065347034 0 19468300 -0.006534706 -0.006534706 4.0957941e-07 1.837714e-06 1.4308405e-06 -2.0398163e-06 -0.006534706 0 19468400 -0.0065347087 -0.0065347087 4.0248334e-07 1.811928e-06 1.4106921e-06 -2.0151701e-06 -0.0065347087 0 19468500 -0.0065347113 -0.0065347113 3.9556892e-07 1.7867751e-06 1.3910387e-06 -1.9911071e-06 -0.0065347113 0 19468600 -0.0065347139 -0.0065347139 3.8883085e-07 1.7622359e-06 1.371865e-06 -1.9676083e-06 -0.0065347139 0 19468700 -0.0065347164 -0.0065347164 3.8226395e-07 1.7382914e-06 1.3531561e-06 -1.9446556e-06 -0.0065347164 0 19468800 -0.006534719 -0.006534719 3.7586329e-07 1.7149234e-06 1.334898e-06 -1.9222315e-06 -0.006534719 0 19468900 -0.0065347215 -0.0065347215 3.6962398e-07 1.6921143e-06 1.3170768e-06 -1.9003191e-06 -0.0065347215 0 19469000 -0.006534724 -0.006534724 3.6354137e-07 1.6698471e-06 1.2996792e-06 -1.8789023e-06 -0.006534724 0 19469100 -0.0065347265 -0.0065347265 3.5761089e-07 1.6481054e-06 1.2826926e-06 -1.8579653e-06 -0.0065347265 0 19469200 -0.006534729 -0.006534729 3.5182812e-07 1.6268734e-06 1.2661044e-06 -1.8374934e-06 -0.006534729 0 19469300 -0.0065347315 -0.0065347315 3.461888e-07 1.6061356e-06 1.2499028e-06 -1.817472e-06 -0.0065347315 0 19469400 -0.0065347339 -0.0065347339 3.4068876e-07 1.5858774e-06 1.2340761e-06 -1.7978873e-06 -0.0065347339 0 19469500 -0.0065347363 -0.0065347363 3.3532398e-07 1.5660845e-06 1.2186133e-06 -1.7787258e-06 -0.0065347363 0 19469600 -0.0065347387 -0.0065347387 3.3009057e-07 1.546743e-06 1.2035035e-06 -1.7599748e-06 -0.0065347387 0 19469700 -0.0065347411 -0.0065347411 3.2498474e-07 1.5278396e-06 1.1887364e-06 -1.7416218e-06 -0.0065347411 0 19469800 -0.0065347435 -0.0065347435 3.2000283e-07 1.5093615e-06 1.1743018e-06 -1.7236548e-06 -0.0065347435 0 19469900 -0.0065347458 -0.0065347458 3.1514127e-07 1.4912962e-06 1.16019e-06 -1.7060624e-06 -0.0065347458 0 19470000 -0.0065347482 -0.0065347482 3.1039662e-07 1.4736316e-06 1.1463917e-06 -1.6888334e-06 -0.0065347482 0 19470100 -0.0065347505 -0.0065347505 3.0576553e-07 1.4563561e-06 1.1328977e-06 -1.6719572e-06 -0.0065347505 0 19470200 -0.0065347528 -0.0065347528 3.0124477e-07 1.4394585e-06 1.1196993e-06 -1.6554234e-06 -0.0065347528 0 19470300 -0.0065347551 -0.0065347551 2.9683121e-07 1.4229278e-06 1.1067879e-06 -1.6392221e-06 -0.0065347551 0 19470400 -0.0065347574 -0.0065347574 2.9252179e-07 1.4067537e-06 1.0941554e-06 -1.6233437e-06 -0.0065347574 0 19470500 -0.0065347597 -0.0065347597 2.8831357e-07 1.3909259e-06 1.0817938e-06 -1.6077789e-06 -0.0065347597 0 19470600 -0.0065347619 -0.0065347619 2.8420367e-07 1.3754345e-06 1.0696953e-06 -1.5925188e-06 -0.0065347619 0 19470700 -0.0065347641 -0.0065347641 2.8018934e-07 1.3602701e-06 1.0578526e-06 -1.5775547e-06 -0.0065347641 0 19470800 -0.0065347664 -0.0065347664 2.7626787e-07 1.3454235e-06 1.0462585e-06 -1.5628784e-06 -0.0065347664 0 19470900 -0.0065347686 -0.0065347686 2.7243666e-07 1.3308857e-06 1.034906e-06 -1.5484817e-06 -0.0065347686 0 19471000 -0.0065347708 -0.0065347708 2.6869321e-07 1.3166482e-06 1.0237884e-06 -1.534357e-06 -0.0065347708 0 19471100 -0.0065347729 -0.0065347729 2.6503504e-07 1.3027027e-06 1.0128991e-06 -1.5204966e-06 -0.0065347729 0 19471200 -0.0065347751 -0.0065347751 2.6145978e-07 1.2890409e-06 1.0022319e-06 -1.5068935e-06 -0.0065347751 0 19471259 -0.0065347764 -0.0065347764 2.5938834e-07 1.2811105e-06 9.9603993e-07 -1.4989854e-06 -0.0065347764 0 Loop time of 43.9072 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653439602001 -0.00653477636106 -0.00653477638258 Force two-norm initial, final = 3.37003e-05 4.63882e-06 Force max component initial, final = 3.21788e-05 9.54672e-07 Final line search alpha, max atom move = 1 9.54672e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98732 | 0.98732 | 0.98732 | 0.0 | 2.25 Output | 0.0034335 | 0.0034335 | 0.0034335 | 0.0 | 0.01 Modify | 0.031334 | 0.031334 | 0.031334 | 0.0 | 0.07 Other | | 3.117 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19471259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19471259 -0.0065332494 -0.0065332494 0.0022355365 -0.0016565867 0.00029398846 0.0080692078 -0.0065332494 0 19471300 -0.0065332544 -0.0065332544 8.4678232e-06 -0.00019039062 -2.0983073e-05 0.00023677716 -0.0065332544 0 19471400 -0.0065332595 -0.0065332595 1.4647439e-06 5.4847223e-06 4.3415313e-06 -5.4320218e-06 -0.0065332595 0 19471500 -0.0065332645 -0.0065332645 1.4298045e-06 5.6122415e-06 4.0478177e-06 -5.3706457e-06 -0.0065332645 0 19471600 -0.0065332694 -0.0065332694 1.3959534e-06 5.4681624e-06 3.943174e-06 -5.2234762e-06 -0.0065332694 0 19471700 -0.0065332741 -0.0065332741 1.3628484e-06 5.3283241e-06 3.8426279e-06 -5.0824068e-06 -0.0065332741 0 19471800 -0.0065332788 -0.0065332788 1.3304889e-06 5.1931912e-06 3.7454342e-06 -4.9471587e-06 -0.0065332788 0 19471900 -0.0065332833 -0.0065332833 1.2988723e-06 5.0625881e-06 3.6514673e-06 -4.8174385e-06 -0.0065332833 0 19472000 -0.0065332877 -0.0065332877 1.2679944e-06 4.9363449e-06 3.5606083e-06 -4.69297e-06 -0.0065332877 0 19472100 -0.006533292 -0.006533292 1.2378497e-06 4.8142987e-06 3.4727431e-06 -4.5734929e-06 -0.006533292 0 19472200 -0.0065332961 -0.0065332961 1.2084312e-06 4.6962931e-06 3.3877619e-06 -4.4587615e-06 -0.0065332961 0 19472300 -0.0065333002 -0.0065333002 1.1797309e-06 4.5821779e-06 3.3055593e-06 -4.3485444e-06 -0.0065333002 0 19472400 -0.0065333043 -0.0065333043 1.15174e-06 4.4718091e-06 3.226034e-06 -4.2426232e-06 -0.0065333043 0 19472500 -0.0065333082 -0.0065333082 1.1244485e-06 4.3650483e-06 3.1490887e-06 -4.1407916e-06 -0.0065333082 0 19472600 -0.0065333121 -0.0065333121 1.0978459e-06 4.2617627e-06 3.0746297e-06 -4.0428548e-06 -0.0065333121 0 19472700 -0.0065333158 -0.0065333158 1.0719211e-06 4.1618249e-06 3.0025672e-06 -3.9486289e-06 -0.0065333158 0 19472800 -0.0065333195 -0.0065333195 1.0466624e-06 4.0651124e-06 2.9328146e-06 -3.8579398e-06 -0.0065333195 0 19472900 -0.0065333232 -0.0065333232 1.0220578e-06 3.9715077e-06 2.8652889e-06 -3.7706232e-06 -0.0065333232 0 19473000 -0.0065333268 -0.0065333268 9.9809474e-07 3.8808976e-06 2.79991e-06 -3.6865234e-06 -0.0065333268 0 19473100 -0.0065333303 -0.0065333303 9.7476056e-07 3.7931738e-06 2.7366012e-06 -3.6054933e-06 -0.0065333303 0 19473200 -0.0065333337 -0.0065333337 9.5204231e-07 3.7082319e-06 2.6752886e-06 -3.5273936e-06 -0.0065333337 0 19473300 -0.0065333371 -0.0065333371 9.2992692e-07 3.6259717e-06 2.6159011e-06 -3.452092e-06 -0.0065333371 0 19473400 -0.0065333405 -0.0065333405 9.0840118e-07 3.5462971e-06 2.5583702e-06 -3.3794637e-06 -0.0065333405 0 19473500 -0.0065333438 -0.0065333438 8.8745183e-07 3.4691153e-06 2.5026303e-06 -3.3093901e-06 -0.0065333438 0 19473600 -0.006533347 -0.006533347 8.6706563e-07 3.3943375e-06 2.4486181e-06 -3.2417587e-06 -0.006533347 0 19473700 -0.0065333502 -0.0065333502 8.4722931e-07 3.3218781e-06 2.3962728e-06 -3.1764629e-06 -0.0065333502 0 19473800 -0.0065333534 -0.0065333534 8.279297e-07 3.2516549e-06 2.3455357e-06 -3.1134015e-06 -0.0065333534 0 19473900 -0.0065333565 -0.0065333565 8.0915366e-07 3.1835889e-06 2.2963506e-06 -3.0524785e-06 -0.0065333565 0 19474000 -0.0065333596 -0.0065333596 7.9088821e-07 3.1176039e-06 2.2486633e-06 -2.9936025e-06 -0.0065333596 0 19474100 -0.0065333626 -0.0065333626 7.7312048e-07 3.0536269e-06 2.2024214e-06 -2.936687e-06 -0.0065333626 0 19474200 -0.0065333656 -0.0065333656 7.5583772e-07 2.9915876e-06 2.157575e-06 -2.8816494e-06 -0.0065333656 0 19474300 -0.0065333686 -0.0065333686 7.390274e-07 2.9314182e-06 2.1140755e-06 -2.8284115e-06 -0.0065333686 0 19474400 -0.0065333715 -0.0065333715 7.2267712e-07 2.8730537e-06 2.0718765e-06 -2.7768988e-06 -0.0065333715 0 19474500 -0.0065333744 -0.0065333744 7.0677472e-07 2.8164313e-06 2.0309331e-06 -2.7270403e-06 -0.0065333744 0 19474600 -0.0065333772 -0.0065333772 6.9130822e-07 2.761491e-06 1.9912023e-06 -2.6787686e-06 -0.0065333772 0 19474700 -0.0065333801 -0.0065333801 6.7626584e-07 2.7081745e-06 1.9526425e-06 -2.6320195e-06 -0.0065333801 0 19474800 -0.0065333829 -0.0065333829 6.6163607e-07 2.6564261e-06 1.9152137e-06 -2.5867316e-06 -0.0065333829 0 19474900 -0.0065333856 -0.0065333856 6.4740756e-07 2.6061921e-06 1.8788775e-06 -2.5428468e-06 -0.0065333856 0 19475000 -0.0065333884 -0.0065333884 6.3356926e-07 2.5574206e-06 1.8435966e-06 -2.5003094e-06 -0.0065333884 0 19475100 -0.0065333911 -0.0065333911 6.201103e-07 2.5100619e-06 1.8093354e-06 -2.4590664e-06 -0.0065333911 0 19475200 -0.0065333937 -0.0065333937 6.0702007e-07 2.4640681e-06 1.7760594e-06 -2.4190673e-06 -0.0065333937 0 19475300 -0.0065333964 -0.0065333964 5.9428823e-07 2.4193929e-06 1.7437356e-06 -2.3802638e-06 -0.0065333964 0 19475400 -0.006533399 -0.006533399 5.8190461e-07 2.3759918e-06 1.7123319e-06 -2.3426098e-06 -0.006533399 0 19475500 -0.0065334016 -0.0065334016 5.6985936e-07 2.333822e-06 1.6818176e-06 -2.3060615e-06 -0.0065334016 0 19475600 -0.0065334042 -0.0065334042 5.5814279e-07 2.2928422e-06 1.652163e-06 -2.2705769e-06 -0.0065334042 0 19475700 -0.0065334067 -0.0065334067 5.4674552e-07 2.2530127e-06 1.6233396e-06 -2.2361158e-06 -0.0065334067 0 19475800 -0.0065334093 -0.0065334093 5.3565837e-07 2.2142952e-06 1.5953198e-06 -2.2026398e-06 -0.0065334093 0 19475900 -0.0065334118 -0.0065334118 5.2487241e-07 2.1766527e-06 1.568077e-06 -2.1701125e-06 -0.0065334118 0 19476000 -0.0065334143 -0.0065334143 5.143789e-07 2.1400497e-06 1.5415856e-06 -2.1384986e-06 -0.0065334143 0 19476100 -0.0065334167 -0.0065334167 5.041694e-07 2.1044519e-06 1.5158211e-06 -2.1077648e-06 -0.0065334167 0 19476200 -0.0065334192 -0.0065334192 4.9423564e-07 2.0698263e-06 1.4907595e-06 -2.0778789e-06 -0.0065334192 0 19476300 -0.0065334216 -0.0065334216 4.8456962e-07 2.036141e-06 1.466378e-06 -2.0488102e-06 -0.0065334216 0 19476400 -0.006533424 -0.006533424 4.7516349e-07 2.0033654e-06 1.4426544e-06 -2.0205294e-06 -0.006533424 0 19476500 -0.0065334264 -0.0065334264 4.6600969e-07 1.9714698e-06 1.4195675e-06 -1.9930082e-06 -0.0065334264 0 19476600 -0.0065334288 -0.0065334288 4.5710081e-07 1.9404257e-06 1.3970966e-06 -1.9662199e-06 -0.0065334288 0 19476700 -0.0065334311 -0.0065334311 4.484297e-07 1.9102056e-06 1.3752219e-06 -1.9401384e-06 -0.0065334311 0 19476800 -0.0065334334 -0.0065334334 4.3998939e-07 1.880783e-06 1.3539243e-06 -1.914739e-06 -0.0065334334 0 19476900 -0.0065334358 -0.0065334358 4.317731e-07 1.8521322e-06 1.3331853e-06 -1.8899981e-06 -0.0065334358 0 19477000 -0.0065334381 -0.0065334381 4.2377425e-07 1.8242286e-06 1.312987e-06 -1.8658929e-06 -0.0065334381 0 19477100 -0.0065334403 -0.0065334403 4.1598646e-07 1.7970484e-06 1.2933125e-06 -1.8424014e-06 -0.0065334403 0 19477200 -0.0065334426 -0.0065334426 4.0840352e-07 1.7705685e-06 1.2741449e-06 -1.8195029e-06 -0.0065334426 0 19477300 -0.0065334448 -0.0065334448 4.0101942e-07 1.7447669e-06 1.2554684e-06 -1.7971771e-06 -0.0065334448 0 19477400 -0.0065334471 -0.0065334471 3.9382831e-07 1.7196222e-06 1.2372675e-06 -1.7754047e-06 -0.0065334471 0 19477500 -0.0065334493 -0.0065334493 3.8682452e-07 1.6951136e-06 1.2195273e-06 -1.7541673e-06 -0.0065334493 0 19477600 -0.0065334515 -0.0065334515 3.8000255e-07 1.6712214e-06 1.2022333e-06 -1.7334471e-06 -0.0065334515 0 19477700 -0.0065334537 -0.0065334537 3.7335706e-07 1.6479262e-06 1.1853718e-06 -1.7132269e-06 -0.0065334537 0 19477800 -0.0065334559 -0.0065334559 3.6688287e-07 1.6252095e-06 1.1689293e-06 -1.6934903e-06 -0.0065334559 0 19477900 -0.006533458 -0.006533458 3.6057496e-07 1.6030535e-06 1.1528929e-06 -1.6742215e-06 -0.006533458 0 19478000 -0.0065334602 -0.0065334602 3.5442844e-07 1.5814407e-06 1.13725e-06 -1.6554054e-06 -0.0065334602 0 19478100 -0.0065334623 -0.0065334623 3.4843861e-07 1.5603546e-06 1.1219886e-06 -1.6370274e-06 -0.0065334623 0 19478200 -0.0065334644 -0.0065334644 3.4260087e-07 1.5397789e-06 1.1070971e-06 -1.6190734e-06 -0.0065334644 0 19478300 -0.0065334665 -0.0065334665 3.3691078e-07 1.5196982e-06 1.092564e-06 -1.6015299e-06 -0.0065334665 0 19478400 -0.0065334686 -0.0065334686 3.3136404e-07 1.5000973e-06 1.0783787e-06 -1.5843839e-06 -0.0065334686 0 19478500 -0.0065334707 -0.0065334707 3.2595646e-07 1.4809618e-06 1.0645306e-06 -1.567623e-06 -0.0065334707 0 19478600 -0.0065334727 -0.0065334727 3.2068398e-07 1.4622775e-06 1.0510095e-06 -1.5512351e-06 -0.0065334727 0 19478700 -0.0065334748 -0.0065334748 3.155427e-07 1.4440311e-06 1.0378057e-06 -1.5352086e-06 -0.0065334748 0 19478800 -0.0065334768 -0.0065334768 3.1052879e-07 1.4262092e-06 1.0249095e-06 -1.5195324e-06 -0.0065334768 0 19478900 -0.0065334788 -0.0065334788 3.0563856e-07 1.4087994e-06 1.012312e-06 -1.5041957e-06 -0.0065334788 0 19479000 -0.0065334808 -0.0065334808 3.0086845e-07 1.3917894e-06 1.0000042e-06 -1.4891882e-06 -0.0065334808 0 19479100 -0.0065334828 -0.0065334828 2.9621498e-07 1.3751672e-06 9.8797755e-07 -1.4744999e-06 -0.0065334828 0 19479200 -0.0065334848 -0.0065334848 2.9167479e-07 1.3589217e-06 9.7622381e-07 -1.4601211e-06 -0.0065334848 0 19479300 -0.0065334868 -0.0065334868 2.8724461e-07 1.3430416e-06 9.6473499e-07 -1.4460427e-06 -0.0065334868 0 19479400 -0.0065334888 -0.0065334888 2.829213e-07 1.3275162e-06 9.5350333e-07 -1.4322557e-06 -0.0065334888 0 19479500 -0.0065334907 -0.0065334907 2.7870179e-07 1.3123354e-06 9.4252138e-07 -1.4187514e-06 -0.0065334907 0 19479600 -0.0065334927 -0.0065334927 2.7458312e-07 1.297489e-06 9.3178191e-07 -1.4055216e-06 -0.0065334927 0 19479700 -0.0065334946 -0.0065334946 2.7056241e-07 1.2829676e-06 9.2127792e-07 -1.3925583e-06 -0.0065334946 0 19479800 -0.0065334965 -0.0065334965 2.6663686e-07 1.2687616e-06 9.1100266e-07 -1.3798536e-06 -0.0065334965 0 19479900 -0.0065334984 -0.0065334984 2.6280379e-07 1.2548621e-06 9.0094957e-07 -1.3674003e-06 -0.0065334984 0 19480000 -0.0065335003 -0.0065335003 2.5906056e-07 1.2412603e-06 8.9111235e-07 -1.355191e-06 -0.0065335003 0 19480100 -0.0065335022 -0.0065335022 2.5540464e-07 1.2279478e-06 8.8148484e-07 -1.3432187e-06 -0.0065335022 0 19480200 -0.0065335041 -0.0065335041 2.5183357e-07 1.2149165e-06 8.7206116e-07 -1.3314769e-06 -0.0065335041 0 19480300 -0.006533506 -0.006533506 2.4834497e-07 1.2021584e-06 8.6283557e-07 -1.319959e-06 -0.006533506 0 19480400 -0.0065335078 -0.0065335078 2.4493651e-07 1.1896658e-06 8.538025e-07 -1.3086588e-06 -0.0065335078 0 19480500 -0.0065335097 -0.0065335097 2.4160597e-07 1.1774314e-06 8.4495662e-07 -1.2975701e-06 -0.0065335097 0 19480600 -0.0065335115 -0.0065335115 2.3835117e-07 1.165448e-06 8.3629271e-07 -1.2866872e-06 -0.0065335115 0 19480700 -0.0065335134 -0.0065335134 2.3517e-07 1.1537087e-06 8.2780576e-07 -1.2760045e-06 -0.0065335134 0 19480800 -0.0065335152 -0.0065335152 2.3206042e-07 1.1422067e-06 8.1949088e-07 -1.2655163e-06 -0.0065335152 0 19480900 -0.006533517 -0.006533517 2.2902045e-07 1.1309355e-06 8.1134337e-07 -1.2552176e-06 -0.006533517 0 19481000 -0.0065335188 -0.0065335188 2.2604816e-07 1.1198889e-06 8.0335867e-07 -1.2451031e-06 -0.0065335188 0 19481100 -0.0065335206 -0.0065335206 2.2314172e-07 1.1090608e-06 7.9553235e-07 -1.235168e-06 -0.0065335206 0 19481200 -0.0065335224 -0.0065335224 2.2029929e-07 1.0984451e-06 7.8786014e-07 -1.2254074e-06 -0.0065335224 0 19481259 -0.0065335234 -0.0065335234 2.1865158e-07 1.0922793e-06 7.8340414e-07 -1.2197287e-06 -0.0065335234 0 Loop time of 43.9019 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653324936092 -0.00653352339363 -0.00653352341137 Force two-norm initial, final = 2.30265e-05 4.21074e-06 Force max component initial, final = 2.13718e-05 8.17941e-07 Final line search alpha, max atom move = 1 8.17941e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.649 | 39.649 | 39.649 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2692 | 1.2692 | 1.2692 | 0.0 | 2.89 Output | 0.0034194 | 0.0034194 | 0.0034194 | 0.0 | 0.01 Modify | 0.010903 | 0.010903 | 0.010903 | 0.0 | 0.02 Other | | 2.969 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19481259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19481259 -0.0065325413 -0.0065325413 0.0014539871 -0.00082520842 0.00022561009 0.0049615596 -0.0065325413 0 19481300 -0.0065325436 -0.0065325436 5.5432497e-06 -0.00010835411 -1.7860971e-05 0.00014284483 -0.0065325436 0 19481400 -0.0065325466 -0.0065325466 1.0315511e-06 3.6993426e-06 2.7555168e-06 -3.3602061e-06 -0.0065325466 0 19481500 -0.0065325496 -0.0065325496 1.0065498e-06 3.7590801e-06 2.5956772e-06 -3.3351079e-06 -0.0065325496 0 19481600 -0.0065325526 -0.0065325526 9.8238438e-07 3.6705192e-06 2.5339778e-06 -3.2573438e-06 -0.0065325526 0 19481700 -0.0065325554 -0.0065325554 9.5885506e-07 3.5844758e-06 2.4745734e-06 -3.182484e-06 -0.0065325554 0 19481800 -0.0065325582 -0.0065325582 9.3594912e-07 3.5011958e-06 2.4170649e-06 -3.1104133e-06 -0.0065325582 0 19481900 -0.006532561 -0.006532561 9.1365358e-07 3.4205808e-06 2.3613841e-06 -3.0410042e-06 -0.006532561 0 19482000 -0.0065325638 -0.0065325638 8.9195535e-07 3.3425353e-06 2.3074665e-06 -2.9741358e-06 -0.0065325638 0 19482100 -0.0065325664 -0.0065325664 8.7084126e-07 3.2669676e-06 2.2552499e-06 -2.9096937e-06 -0.0065325664 0 19482200 -0.0065325691 -0.0065325691 8.5029808e-07 3.1937892e-06 2.2046743e-06 -2.8475693e-06 -0.0065325691 0 19482300 -0.0065325717 -0.0065325717 8.3031258e-07 3.1229153e-06 2.1556822e-06 -2.7876598e-06 -0.0065325717 0 19482400 -0.0065325743 -0.0065325743 8.1087157e-07 3.0542642e-06 2.108218e-06 -2.7298676e-06 -0.0065325743 0 19482500 -0.0065325768 -0.0065325768 7.919619e-07 2.9877574e-06 2.0622285e-06 -2.6741002e-06 -0.0065325768 0 19482600 -0.0065325793 -0.0065325793 7.7357052e-07 2.9233191e-06 2.0176621e-06 -2.6202697e-06 -0.0065325793 0 19482700 -0.0065325818 -0.0065325818 7.556845e-07 2.8608768e-06 1.9744693e-06 -2.5682926e-06 -0.0065325818 0 19482800 -0.0065325842 -0.0065325842 7.3829104e-07 2.8003604e-06 1.9326025e-06 -2.5180898e-06 -0.0065325842 0 19482900 -0.0065325866 -0.0065325866 7.2137748e-07 2.7417025e-06 1.8920158e-06 -2.4695859e-06 -0.0065325866 0 19483000 -0.006532589 -0.006532589 7.0493135e-07 2.6848384e-06 1.8526649e-06 -2.4227092e-06 -0.006532589 0 19483100 -0.0065325913 -0.0065325913 6.8894035e-07 2.6297057e-06 1.8145072e-06 -2.3773919e-06 -0.0065325913 0 19483200 -0.0065325936 -0.0065325936 6.7339239e-07 2.5762443e-06 1.7775018e-06 -2.3335689e-06 -0.0065325936 0 19483300 -0.0065325959 -0.0065325959 6.5827556e-07 2.5243965e-06 1.7416091e-06 -2.2911789e-06 -0.0065325959 0 19483400 -0.0065325982 -0.0065325982 6.4357819e-07 2.4741065e-06 1.706791e-06 -2.250163e-06 -0.0065325982 0 19483500 -0.0065326005 -0.0065326005 6.2928881e-07 2.4253209e-06 1.6730109e-06 -2.2104653e-06 -0.0065326005 0 19483600 -0.0065326027 -0.0065326027 6.1539619e-07 2.3779879e-06 1.6402334e-06 -2.1720328e-06 -0.0065326027 0 19483700 -0.0065326049 -0.0065326049 6.0188932e-07 2.3320579e-06 1.6084246e-06 -2.1348146e-06 -0.0065326049 0 19483800 -0.0065326071 -0.0065326071 5.8875744e-07 2.2874831e-06 1.5775516e-06 -2.0987623e-06 -0.0065326071 0 19483900 -0.0065326092 -0.0065326092 5.7599002e-07 2.2442173e-06 1.5475827e-06 -2.06383e-06 -0.0065326092 0 19484000 -0.0065326114 -0.0065326114 5.6357676e-07 2.2022162e-06 1.5184876e-06 -2.0299735e-06 -0.0065326114 0 19484100 -0.0065326135 -0.0065326135 5.5150761e-07 2.1614369e-06 1.4902369e-06 -1.997151e-06 -0.0065326135 0 19484200 -0.0065326156 -0.0065326156 5.3977274e-07 2.1218383e-06 1.4628022e-06 -1.9653223e-06 -0.0065326156 0 19484300 -0.0065326177 -0.0065326177 5.2836259e-07 2.0833807e-06 1.4361563e-06 -1.9344492e-06 -0.0065326177 0 19484400 -0.0065326197 -0.0065326197 5.1726782e-07 2.0460258e-06 1.4102728e-06 -1.9044952e-06 -0.0065326197 0 19484500 -0.0065326218 -0.0065326218 5.0647931e-07 2.0097367e-06 1.3851266e-06 -1.8754253e-06 -0.0065326218 0 19484600 -0.0065326238 -0.0065326238 4.9598819e-07 1.9744779e-06 1.360693e-06 -1.8472063e-06 -0.0065326238 0 19484700 -0.0065326258 -0.0065326258 4.8578583e-07 1.9402151e-06 1.3369485e-06 -1.8198061e-06 -0.0065326258 0 19484800 -0.0065326278 -0.0065326278 4.7586382e-07 1.9069153e-06 1.3138704e-06 -1.7931943e-06 -0.0065326278 0 19484900 -0.0065326298 -0.0065326298 4.6621394e-07 1.8745468e-06 1.2914368e-06 -1.7673417e-06 -0.0065326298 0 19485000 -0.0065326318 -0.0065326318 4.5682826e-07 1.8430787e-06 1.2696265e-06 -1.7422204e-06 -0.0065326318 0 19485100 -0.0065326337 -0.0065326337 4.4769901e-07 1.8124816e-06 1.2484192e-06 -1.7178037e-06 -0.0065326337 0 19485200 -0.0065326357 -0.0065326357 4.3881865e-07 1.7827268e-06 1.2277951e-06 -1.694066e-06 -0.0065326357 0 19485300 -0.0065326376 -0.0065326376 4.3017986e-07 1.7537869e-06 1.2077354e-06 -1.6709828e-06 -0.0065326376 0 19485400 -0.0065326395 -0.0065326395 4.2177552e-07 1.7256354e-06 1.1882217e-06 -1.6485306e-06 -0.0065326395 0 19485500 -0.0065326414 -0.0065326414 4.1359872e-07 1.6982466e-06 1.1692364e-06 -1.6266869e-06 -0.0065326414 0 19485600 -0.0065326433 -0.0065326433 4.0564272e-07 1.6715959e-06 1.1507624e-06 -1.6054302e-06 -0.0065326433 0 19485700 -0.0065326452 -0.0065326452 3.97901e-07 1.6456595e-06 1.1327833e-06 -1.5847398e-06 -0.0065326452 0 19485800 -0.0065326471 -0.0065326471 3.9036722e-07 1.6204144e-06 1.1152833e-06 -1.5645959e-06 -0.0065326471 0 19485900 -0.0065326489 -0.0065326489 3.8303523e-07 1.5958383e-06 1.0982469e-06 -1.5449796e-06 -0.0065326489 0 19486000 -0.0065326508 -0.0065326508 3.7589904e-07 1.57191e-06 1.0816596e-06 -1.5258725e-06 -0.0065326508 0 19486100 -0.0065326526 -0.0065326526 3.6895286e-07 1.5486089e-06 1.0655069e-06 -1.5072571e-06 -0.0065326526 0 19486200 -0.0065326544 -0.0065326544 3.6219107e-07 1.5259149e-06 1.0497752e-06 -1.4891168e-06 -0.0065326544 0 19486300 -0.0065326562 -0.0065326562 3.556082e-07 1.5038088e-06 1.0344511e-06 -1.4714353e-06 -0.0065326562 0 19486400 -0.006532658 -0.006532658 3.4919895e-07 1.4822722e-06 1.0195218e-06 -1.4541972e-06 -0.006532658 0 19486500 -0.0065326598 -0.0065326598 3.4295818e-07 1.4612871e-06 1.004975e-06 -1.4373876e-06 -0.0065326598 0 19486600 -0.0065326616 -0.0065326616 3.3688092e-07 1.4408362e-06 9.9079872e-07 -1.4209922e-06 -0.0065326616 0 19486700 -0.0065326633 -0.0065326633 3.3096232e-07 1.4209028e-06 9.7698134e-07 -1.4049972e-06 -0.0065326633 0 19486800 -0.0065326651 -0.0065326651 3.2519768e-07 1.4014709e-06 9.6351177e-07 -1.3893896e-06 -0.0065326651 0 19486900 -0.0065326668 -0.0065326668 3.1958247e-07 1.3825247e-06 9.503792e-07 -1.3741565e-06 -0.0065326668 0 19487000 -0.0065326685 -0.0065326685 3.1411229e-07 1.3640494e-06 9.3757327e-07 -1.3592858e-06 -0.0065326685 0 19487100 -0.0065326703 -0.0065326703 3.0878284e-07 1.3460304e-06 9.2508391e-07 -1.3447658e-06 -0.0065326703 0 19487200 -0.006532672 -0.006532672 3.0358998e-07 1.3284537e-06 9.1290141e-07 -1.3305851e-06 -0.006532672 0 19487300 -0.0065326737 -0.0065326737 2.9852971e-07 1.3113057e-06 9.0101641e-07 -1.316733e-06 -0.0065326737 0 19487400 -0.0065326754 -0.0065326754 2.9359812e-07 1.2945734e-06 8.8941985e-07 -1.3031989e-06 -0.0065326754 0 19487500 -0.0065326771 -0.0065326771 2.8879144e-07 1.2782441e-06 8.7810297e-07 -1.2899727e-06 -0.0065326771 0 19487600 -0.0065326788 -0.0065326788 2.8410601e-07 1.2623056e-06 8.6705731e-07 -1.2770449e-06 -0.0065326788 0 19487700 -0.0065326804 -0.0065326804 2.7953828e-07 1.2467461e-06 8.562747e-07 -1.264406e-06 -0.0065326804 0 19487800 -0.0065326821 -0.0065326821 2.7508481e-07 1.2315543e-06 8.4574724e-07 -1.2520471e-06 -0.0065326821 0 19487900 -0.0065326837 -0.0065326837 2.7074228e-07 1.216719e-06 8.3546729e-07 -1.2399595e-06 -0.0065326837 0 19488000 -0.0065326854 -0.0065326854 2.6650744e-07 1.2022297e-06 8.2542748e-07 -1.2281349e-06 -0.0065326854 0 19488100 -0.006532687 -0.006532687 2.6237718e-07 1.188076e-06 8.1562068e-07 -1.2165652e-06 -0.006532687 0 19488200 -0.0065326886 -0.0065326886 2.5834845e-07 1.1742481e-06 8.0603997e-07 -1.2052427e-06 -0.0065326886 0 19488300 -0.0065326903 -0.0065326903 2.5441832e-07 1.1607362e-06 7.966787e-07 -1.1941599e-06 -0.0065326903 0 19488400 -0.0065326919 -0.0065326919 2.5058394e-07 1.1475311e-06 7.8753041e-07 -1.1833097e-06 -0.0065326919 0 19488500 -0.0065326935 -0.0065326935 2.4684255e-07 1.1346238e-06 7.7858887e-07 -1.172685e-06 -0.0065326935 0 19488600 -0.0065326951 -0.0065326951 2.4319148e-07 1.1220056e-06 7.6984806e-07 -1.1622792e-06 -0.0065326951 0 19488700 -0.0065326967 -0.0065326967 2.3962811e-07 1.109668e-06 7.6130211e-07 -1.1520858e-06 -0.0065326967 0 19488800 -0.0065326982 -0.0065326982 2.3614996e-07 1.097603e-06 7.5294543e-07 -1.1420986e-06 -0.0065326982 0 19488900 -0.0065326998 -0.0065326998 2.3275457e-07 1.0858027e-06 7.4477252e-07 -1.1323116e-06 -0.0065326998 0 19489000 -0.0065327014 -0.0065327014 2.2943959e-07 1.0742595e-06 7.3677812e-07 -1.1227189e-06 -0.0065327014 0 19489100 -0.0065327029 -0.0065327029 2.2620273e-07 1.062966e-06 7.2895712e-07 -1.1133149e-06 -0.0065327029 0 19489200 -0.0065327045 -0.0065327045 2.2304178e-07 1.051915e-06 7.2130458e-07 -1.1040943e-06 -0.0065327045 0 19489300 -0.006532706 -0.006532706 2.1995459e-07 1.0410998e-06 7.1381571e-07 -1.0950517e-06 -0.006532706 0 19489400 -0.0065327076 -0.0065327076 2.1693906e-07 1.0305136e-06 7.0648589e-07 -1.0861823e-06 -0.0065327076 0 19489500 -0.0065327091 -0.0065327091 2.1399319e-07 1.0201499e-06 6.9931063e-07 -1.077481e-06 -0.0065327091 0 19489600 -0.0065327106 -0.0065327106 2.1111501e-07 1.0100026e-06 6.9228559e-07 -1.0689432e-06 -0.0065327106 0 19489700 -0.0065327121 -0.0065327121 2.0830265e-07 1.0000655e-06 6.8540661e-07 -1.0605642e-06 -0.0065327121 0 19489800 -0.0065327136 -0.0065327136 2.0555423e-07 9.903329e-07 6.7866958e-07 -1.0523398e-06 -0.0065327136 0 19489900 -0.0065327151 -0.0065327151 2.02868e-07 9.8079903e-07 6.720706e-07 -1.0442656e-06 -0.0065327151 0 19490000 -0.0065327166 -0.0065327166 2.0024222e-07 9.7145843e-07 6.6560583e-07 -1.0363376e-06 -0.0065327166 0 19490100 -0.0065327181 -0.0065327181 1.9767521e-07 9.6230578e-07 6.5927162e-07 -1.0285518e-06 -0.0065327181 0 19490200 -0.0065327196 -0.0065327196 1.9516537e-07 9.5333595e-07 6.5306437e-07 -1.0209042e-06 -0.0065327196 0 19490300 -0.0065327211 -0.0065327211 1.927111e-07 9.4454397e-07 6.4698064e-07 -1.0133913e-06 -0.0065327211 0 19490400 -0.0065327225 -0.0065327225 1.9031088e-07 9.3592496e-07 6.4101706e-07 -1.0060094e-06 -0.0065327225 0 19490500 -0.006532724 -0.006532724 1.8796325e-07 9.2747432e-07 6.351704e-07 -9.9875497e-07 -0.006532724 0 19490600 -0.0065327255 -0.0065327255 1.8566675e-07 9.1918747e-07 6.2943751e-07 -9.9162473e-07 -0.0065327255 0 19490700 -0.0065327269 -0.0065327269 1.8342e-07 9.1106005e-07 6.2381533e-07 -9.8461539e-07 -0.0065327269 0 19490800 -0.0065327283 -0.0065327283 1.8122164e-07 9.0308779e-07 6.1830094e-07 -9.777238e-07 -0.0065327283 0 19490900 -0.0065327298 -0.0065327298 1.7907039e-07 8.952666e-07 6.1289146e-07 -9.709469e-07 -0.0065327298 0 19491000 -0.0065327312 -0.0065327312 1.7696495e-07 8.8759246e-07 6.0758412e-07 -9.6428174e-07 -0.0065327312 0 19491100 -0.0065327326 -0.0065327326 1.7490411e-07 8.8006154e-07 6.0237623e-07 -9.5772545e-07 -0.0065327326 0 19491200 -0.0065327341 -0.0065327341 1.7288666e-07 8.7267005e-07 5.972652e-07 -9.5127527e-07 -0.0065327341 0 19491259 -0.0065327349 -0.0065327349 1.7171625e-07 8.6837301e-07 5.9429409e-07 -9.4751835e-07 -0.0065327349 0 Loop time of 43.9982 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653254127647 -0.00653273487889 -0.00653273489302 Force two-norm initial, final = 1.44619e-05 3.75859e-06 Force max component initial, final = 1.31434e-05 7.12476e-07 Final line search alpha, max atom move = 1 7.12476e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.646 | 39.646 | 39.646 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1635 | 1.1635 | 1.1635 | 0.0 | 2.64 Output | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.04 Modify | 0.011079 | 0.011079 | 0.011079 | 0.0 | 0.03 Other | | 3.158 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19491259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19491259 -0.0065323713 -0.0065323713 0.00054246975 -0.00031541001 9.5875184e-05 0.0018469441 -0.0065323713 0 19491300 -0.0065323721 -0.0065323721 2.1765889e-06 -4.0860715e-05 -5.5252244e-06 5.2915707e-05 -0.0065323721 0 19491400 -0.0065323738 -0.0065323738 4.9646114e-07 1.8128579e-06 1.3083424e-06 -1.6318168e-06 -0.0065323738 0 19491500 -0.0065323754 -0.0065323754 4.8533854e-07 1.8360156e-06 1.2454796e-06 -1.6254795e-06 -0.0065323754 0 19491600 -0.0065323771 -0.0065323771 4.7459396e-07 1.8012959e-06 1.2215797e-06 -1.5990937e-06 -0.0065323771 0 19491700 -0.0065323787 -0.0065323787 4.6415514e-07 1.7674735e-06 1.198514e-06 -1.573522e-06 -0.0065323787 0 19491800 -0.0065323803 -0.0065323803 4.5401313e-07 1.7346504e-06 1.1761288e-06 -1.5487399e-06 -0.0065323803 0 19491900 -0.0065323819 -0.0065323819 4.4415927e-07 1.7027934e-06 1.1544011e-06 -1.5247167e-06 -0.0065323819 0 19492000 -0.0065323835 -0.0065323835 4.3458507e-07 1.6718698e-06 1.1333088e-06 -1.5014233e-06 -0.0065323835 0 19492100 -0.0065323851 -0.0065323851 4.252823e-07 1.6418483e-06 1.1128305e-06 -1.4788319e-06 -0.0065323851 0 19492200 -0.0065323867 -0.0065323867 4.1624293e-07 1.6126986e-06 1.092946e-06 -1.4569158e-06 -0.0065323867 0 19492300 -0.0065323883 -0.0065323883 4.0745912e-07 1.5843916e-06 1.0736353e-06 -1.4356496e-06 -0.0065323883 0 19492400 -0.0065323898 -0.0065323898 3.989233e-07 1.5568991e-06 1.0548795e-06 -1.4150087e-06 -0.0065323898 0 19492500 -0.0065323914 -0.0065323914 3.9062806e-07 1.530194e-06 1.0366602e-06 -1.39497e-06 -0.0065323914 0 19492600 -0.0065323929 -0.0065323929 3.8256622e-07 1.5042503e-06 1.0189596e-06 -1.3755112e-06 -0.0065323929 0 19492700 -0.0065323944 -0.0065323944 3.7473077e-07 1.4790426e-06 1.0017606e-06 -1.3566108e-06 -0.0065323944 0 19492800 -0.006532396 -0.006532396 3.6711495e-07 1.4545466e-06 9.8504673e-07 -1.3382484e-06 -0.006532396 0 19492900 -0.0065323975 -0.0065323975 3.5971215e-07 1.4307389e-06 9.6880208e-07 -1.3204045e-06 -0.0065323975 0 19493000 -0.006532399 -0.006532399 3.5251597e-07 1.4075968e-06 9.5301128e-07 -1.3030602e-06 -0.006532399 0 19493100 -0.0065324004 -0.0065324004 3.4552018e-07 1.3850987e-06 9.3765953e-07 -1.2861977e-06 -0.0065324004 0 19493200 -0.0065324019 -0.0065324019 3.3871873e-07 1.3632232e-06 9.2273247e-07 -1.2697995e-06 -0.0065324019 0 19493300 -0.0065324034 -0.0065324034 3.3210578e-07 1.3419503e-06 9.0821634e-07 -1.2538493e-06 -0.0065324034 0 19493400 -0.0065324049 -0.0065324049 3.2567564e-07 1.3212602e-06 8.9409784e-07 -1.2383311e-06 -0.0065324049 0 19493500 -0.0065324063 -0.0065324063 3.1942277e-07 1.3011341e-06 8.8036408e-07 -1.2232299e-06 -0.0065324063 0 19493600 -0.0065324078 -0.0065324078 3.1334182e-07 1.2815537e-06 8.6700265e-07 -1.2085309e-06 -0.0065324078 0 19493700 -0.0065324092 -0.0065324092 3.0742761e-07 1.2625014e-06 8.540016e-07 -1.1942202e-06 -0.0065324092 0 19493800 -0.0065324107 -0.0065324107 3.0167508e-07 1.2439603e-06 8.4134935e-07 -1.1802844e-06 -0.0065324107 0 19493900 -0.0065324121 -0.0065324121 2.9607934e-07 1.2259138e-06 8.2903474e-07 -1.1667105e-06 -0.0065324121 0 19494000 -0.0065324135 -0.0065324135 2.9063566e-07 1.2083462e-06 8.17047e-07 -1.1534862e-06 -0.0065324135 0 19494100 -0.0065324149 -0.0065324149 2.8533945e-07 1.1912422e-06 8.0537575e-07 -1.1405996e-06 -0.0065324149 0 19494200 -0.0065324163 -0.0065324163 2.8018624e-07 1.1745871e-06 7.9401091e-07 -1.1280393e-06 -0.0065324163 0 19494300 -0.0065324177 -0.0065324177 2.7517173e-07 1.1583665e-06 7.8294281e-07 -1.1157942e-06 -0.0065324177 0 19494400 -0.0065324191 -0.0065324191 2.7029172e-07 1.1425669e-06 7.7216206e-07 -1.1038538e-06 -0.0065324191 0 19494500 -0.0065324205 -0.0065324205 2.6554214e-07 1.1271747e-06 7.6165963e-07 -1.0922079e-06 -0.0065324205 0 19494600 -0.0065324219 -0.0065324219 2.6091908e-07 1.1121774e-06 7.5142679e-07 -1.0808469e-06 -0.0065324219 0 19494700 -0.0065324232 -0.0065324232 2.5641872e-07 1.0975624e-06 7.4145509e-07 -1.0697613e-06 -0.0065324232 0 19494800 -0.0065324246 -0.0065324246 2.5203738e-07 1.0833178e-06 7.3173639e-07 -1.0589421e-06 -0.0065324246 0 19494900 -0.006532426 -0.006532426 2.4777146e-07 1.0694321e-06 7.2226283e-07 -1.0483805e-06 -0.006532426 0 19495000 -0.0065324273 -0.0065324273 2.4361751e-07 1.0558941e-06 7.1302679e-07 -1.0380684e-06 -0.0065324273 0 19495100 -0.0065324287 -0.0065324287 2.3957216e-07 1.042693e-06 7.0402092e-07 -1.0279975e-06 -0.0065324287 0 19495200 -0.00653243 -0.00653243 2.3563216e-07 1.0298185e-06 6.9523813e-07 -1.0181602e-06 -0.00653243 0 19495300 -0.0065324314 -0.0065324314 2.3179436e-07 1.0172605e-06 6.8667157e-07 -1.008549e-06 -0.0065324314 0 19495400 -0.0065324327 -0.0065324327 2.2805571e-07 1.0050092e-06 6.7831461e-07 -9.9915666e-07 -0.0065324327 0 19495500 -0.006532434 -0.006532434 2.2441323e-07 9.9305525e-07 6.7016083e-07 -9.8997639e-07 -0.006532434 0 19495600 -0.0065324353 -0.0065324353 2.2086408e-07 9.8138964e-07 6.6220407e-07 -9.8100146e-07 -0.0065324353 0 19495700 -0.0065324366 -0.0065324366 2.1740548e-07 9.7000356e-07 6.5443834e-07 -9.7222546e-07 -0.0065324366 0 19495800 -0.0065324379 -0.0065324379 2.1403471e-07 9.5888854e-07 6.4685783e-07 -9.6364223e-07 -0.0065324379 0 19495900 -0.0065324392 -0.0065324392 2.1074921e-07 9.4803641e-07 6.3945699e-07 -9.5524578e-07 -0.0065324392 0 19496000 -0.0065324405 -0.0065324405 2.0754643e-07 9.3743925e-07 6.3223042e-07 -9.4703038e-07 -0.0065324405 0 19496100 -0.0065324418 -0.0065324418 2.0442393e-07 9.2708939e-07 6.2517287e-07 -9.3899047e-07 -0.0065324418 0 19496200 -0.0065324431 -0.0065324431 2.0137933e-07 9.1697945e-07 6.1827929e-07 -9.3112074e-07 -0.0065324431 0 19496300 -0.0065324444 -0.0065324444 1.9841037e-07 9.0710229e-07 6.1154484e-07 -9.23416e-07 -0.0065324444 0 19496400 -0.0065324457 -0.0065324457 1.955148e-07 8.9745098e-07 6.0496476e-07 -9.1587134e-07 -0.0065324457 0 19496500 -0.006532447 -0.006532447 1.9269048e-07 8.8801884e-07 5.985345e-07 -9.084819e-07 -0.006532447 0 19496600 -0.0065324482 -0.0065324482 1.8993532e-07 8.7879942e-07 5.9224965e-07 -9.012431e-07 -0.0065324482 0 19496700 -0.0065324495 -0.0065324495 1.872473e-07 8.6978644e-07 5.8610592e-07 -8.9415046e-07 -0.0065324495 0 19496800 -0.0065324507 -0.0065324507 1.8462447e-07 8.6097388e-07 5.8009921e-07 -8.8719968e-07 -0.0065324507 0 19496900 -0.006532452 -0.006532452 1.8206494e-07 8.523559e-07 5.7422552e-07 -8.8038659e-07 -0.006532452 0 19497000 -0.0065324532 -0.0065324532 1.7956687e-07 8.4392681e-07 5.6848097e-07 -8.7370718e-07 -0.0065324532 0 19497100 -0.0065324545 -0.0065324545 1.7712848e-07 8.3568118e-07 5.6286184e-07 -8.6715758e-07 -0.0065324545 0 19497200 -0.0065324557 -0.0065324557 1.7474805e-07 8.2761368e-07 5.573645e-07 -8.6073404e-07 -0.0065324557 0 19497300 -0.0065324569 -0.0065324569 1.724239e-07 8.197192e-07 5.5198545e-07 -8.5443295e-07 -0.0065324569 0 19497400 -0.0065324582 -0.0065324582 1.7015443e-07 8.119928e-07 5.4672131e-07 -8.4825082e-07 -0.0065324582 0 19497500 -0.0065324594 -0.0065324594 1.6793808e-07 8.0442968e-07 5.4156882e-07 -8.4218425e-07 -0.0065324594 0 19497600 -0.0065324606 -0.0065324606 1.6577332e-07 7.9702519e-07 5.3652478e-07 -8.3623001e-07 -0.0065324606 0 19497700 -0.0065324618 -0.0065324618 1.6365868e-07 7.8977483e-07 5.3158614e-07 -8.3038492e-07 -0.0065324618 0 19497800 -0.006532463 -0.006532463 1.6159274e-07 7.8267428e-07 5.2674991e-07 -8.2464597e-07 -0.006532463 0 19497900 -0.0065324642 -0.0065324642 1.5957412e-07 7.7571931e-07 5.2201324e-07 -8.1901019e-07 -0.0065324642 0 19498000 -0.0065324654 -0.0065324654 1.5760149e-07 7.6890587e-07 5.1737332e-07 -8.1347473e-07 -0.0065324654 0 19498100 -0.0065324666 -0.0065324666 1.5567354e-07 7.6223e-07 5.1282748e-07 -8.0803685e-07 -0.0065324666 0 19498200 -0.0065324678 -0.0065324678 1.5378902e-07 7.5568788e-07 5.0837308e-07 -8.0269389e-07 -0.0065324678 0 19498300 -0.006532469 -0.006532469 1.5194672e-07 7.4927582e-07 5.0400763e-07 -7.9744328e-07 -0.006532469 0 19498400 -0.0065324702 -0.0065324702 1.5014547e-07 7.4299024e-07 4.9972865e-07 -7.9228249e-07 -0.0065324702 0 19498500 -0.0065324714 -0.0065324714 1.483841e-07 7.3682767e-07 4.9553379e-07 -7.8720917e-07 -0.0065324714 0 19498600 -0.0065324725 -0.0065324725 1.4666152e-07 7.3078477e-07 4.9142075e-07 -7.8222096e-07 -0.0065324725 0 19498700 -0.0065324737 -0.0065324737 1.4497665e-07 7.2485826e-07 4.8738729e-07 -7.7731559e-07 -0.0065324737 0 19498800 -0.0065324749 -0.0065324749 1.4332846e-07 7.19045e-07 4.8343127e-07 -7.724909e-07 -0.0065324749 0 19498900 -0.006532476 -0.006532476 1.4171594e-07 7.1334196e-07 4.7955062e-07 -7.6774476e-07 -0.006532476 0 19499000 -0.0065324772 -0.0065324772 1.401381e-07 7.0774615e-07 4.7574328e-07 -7.6307515e-07 -0.0065324772 0 19499100 -0.0065324783 -0.0065324783 1.38594e-07 7.0225473e-07 4.7200733e-07 -7.5848005e-07 -0.0065324783 0 19499200 -0.0065324795 -0.0065324795 1.3708273e-07 6.9686492e-07 4.6834084e-07 -7.5395757e-07 -0.0065324795 0 19499300 -0.0065324806 -0.0065324806 1.3560339e-07 6.9157402e-07 4.64742e-07 -7.4950586e-07 -0.0065324806 0 19499400 -0.0065324818 -0.0065324818 1.341551e-07 6.8637943e-07 4.6120899e-07 -7.4512311e-07 -0.0065324818 0 19499500 -0.0065324829 -0.0065324829 1.3273706e-07 6.8127862e-07 4.5774011e-07 -7.4080756e-07 -0.0065324829 0 19499600 -0.006532484 -0.006532484 1.3134843e-07 6.7626915e-07 4.5433368e-07 -7.3655754e-07 -0.006532484 0 19499700 -0.0065324852 -0.0065324852 1.2998843e-07 6.7134863e-07 4.5098807e-07 -7.3237143e-07 -0.0065324852 0 19499800 -0.0065324863 -0.0065324863 1.2865629e-07 6.6651478e-07 4.4770171e-07 -7.282476e-07 -0.0065324863 0 19499900 -0.0065324874 -0.0065324874 1.2735129e-07 6.6176535e-07 4.4447307e-07 -7.2418456e-07 -0.0065324874 0 19500000 -0.0065324885 -0.0065324885 1.2607268e-07 6.5709817e-07 4.4130067e-07 -7.2018079e-07 -0.0065324885 0 19500100 -0.0065324897 -0.0065324897 1.2481979e-07 6.5251115e-07 4.3818307e-07 -7.1623487e-07 -0.0065324897 0 19500200 -0.0065324908 -0.0065324908 1.2359194e-07 6.4800229e-07 4.351189e-07 -7.1234538e-07 -0.0065324908 0 19500300 -0.0065324919 -0.0065324919 1.2238846e-07 6.4356957e-07 4.3210678e-07 -7.0851097e-07 -0.0065324919 0 19500400 -0.006532493 -0.006532493 1.2120872e-07 6.3921108e-07 4.2914542e-07 -7.0473034e-07 -0.006532493 0 19500500 -0.0065324941 -0.0065324941 1.200521e-07 6.3492496e-07 4.2623353e-07 -7.0100218e-07 -0.0065324941 0 19500600 -0.0065324952 -0.0065324952 1.1891801e-07 6.3070944e-07 4.2336989e-07 -6.9732528e-07 -0.0065324952 0 19500700 -0.0065324963 -0.0065324963 1.1780588e-07 6.2656275e-07 4.2055331e-07 -6.9369843e-07 -0.0065324963 0 19500800 -0.0065324973 -0.0065324973 1.1671511e-07 6.2248319e-07 4.1778261e-07 -6.9012047e-07 -0.0065324973 0 19500900 -0.0065324984 -0.0065324984 1.1564518e-07 6.1846911e-07 4.1505669e-07 -6.8659026e-07 -0.0065324984 0 19501000 -0.0065324995 -0.0065324995 1.1459555e-07 6.1451892e-07 4.1237443e-07 -6.831067e-07 -0.0065324995 0 19501100 -0.0065325006 -0.0065325006 1.135657e-07 6.1063108e-07 4.0973477e-07 -6.7966874e-07 -0.0065325006 0 19501200 -0.0065325017 -0.0065325017 1.1255513e-07 6.0680406e-07 4.071367e-07 -6.7627536e-07 -0.0065325017 0 19501259 -0.0065325023 -0.0065325023 1.1196776e-07 6.0457406e-07 4.0562294e-07 -6.7429374e-07 -0.0065325023 0 Loop time of 43.9209 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653237126267 -0.00653250228355 -0.00653250229425 Force two-norm initial, final = 6.45224e-06 3.27072e-06 Force max component initial, final = 4.89323e-06 5.96344e-07 Final line search alpha, max atom move = 1 5.96344e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.1 | 39.1 | 39.1 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95088 | 0.95088 | 0.95088 | 0.0 | 2.16 Output | 0.04013 | 0.04013 | 0.04013 | 0.0 | 0.09 Modify | 0.068085 | 0.068085 | 0.068085 | 0.0 | 0.16 Other | | 3.762 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19501259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19501259 -0.0065324977 -0.0065324977 3.3270605e-06 0.00025186328 0.00026705677 -0.00050893887 -0.0065324977 0 19501300 -0.0065324981 -0.0065324981 -1.3673806e-07 9.5849447e-06 1.12105e-05 -2.1205659e-05 -0.0065324981 0 19501400 -0.0065324992 -0.0065324992 -7.5987481e-08 8.187611e-08 5.10465e-08 -3.6088505e-07 -0.0065324992 0 19501500 -0.0065325003 -0.0065325003 -7.1299539e-08 9.184547e-08 5.2332735e-08 -3.5807682e-07 -0.0065325003 0 19501600 -0.0065325013 -0.0065325013 -6.6809907e-08 1.0298835e-07 6.007149e-08 -3.6348956e-07 -0.0065325013 0 19501700 -0.0065325023 -0.0065325023 -6.2483594e-08 1.1370364e-07 6.7526284e-08 -3.6868071e-07 -0.0065325023 0 19501800 -0.0065325034 -0.0065325034 -5.8314549e-08 1.2401174e-07 7.4698554e-08 -3.7365394e-07 -0.0065325034 0 19501900 -0.0065325044 -0.0065325044 -5.4296974e-08 1.3392703e-07 8.1598277e-08 -3.7841622e-07 -0.0065325044 0 19502000 -0.0065325054 -0.0065325054 -5.0425282e-08 1.4346339e-07 8.8235106e-08 -3.8297434e-07 -0.0065325054 0 19502100 -0.0065325065 -0.0065325065 -4.6694144e-08 1.5263418e-07 9.461832e-08 -3.8733493e-07 -0.0065325065 0 19502200 -0.0065325075 -0.0065325075 -4.3098392e-08 1.614523e-07 1.007569e-07 -3.9150438e-07 -0.0065325075 0 19502300 -0.0065325085 -0.0065325085 -3.9633096e-08 1.6993017e-07 1.0665948e-07 -3.9548895e-07 -0.0065325085 0 19502400 -0.0065325095 -0.0065325095 -3.6293487e-08 1.7807981e-07 1.1233442e-07 -3.9929469e-07 -0.0065325095 0 19502500 -0.0065325105 -0.0065325105 -3.3075004e-08 1.8591279e-07 1.1778973e-07 -4.0292753e-07 -0.0065325105 0 19502600 -0.0065325115 -0.0065325115 -2.9973248e-08 1.9344023e-07 1.2303318e-07 -4.0639316e-07 -0.0065325115 0 19502700 -0.0065325125 -0.0065325125 -2.6983986e-08 2.0067294e-07 1.2807224e-07 -4.0969714e-07 -0.0065325125 0 19502800 -0.0065325135 -0.0065325135 -2.4103163e-08 2.0762127e-07 1.3291413e-07 -4.1284489e-07 -0.0065325135 0 19502900 -0.0065325145 -0.0065325145 -2.1326848e-08 2.1429527e-07 1.3756581e-07 -4.1584162e-07 -0.0065325145 0 19503000 -0.0065325155 -0.0065325155 -1.8651299e-08 2.2070456e-07 1.4203396e-07 -4.1869241e-07 -0.0065325155 0 19503100 -0.0065325165 -0.0065325165 -1.607288e-08 2.2685848e-07 1.4632507e-07 -4.214022e-07 -0.0065325165 0 19503200 -0.0065325175 -0.0065325175 -1.3588114e-08 2.3276603e-07 1.5044538e-07 -4.2397575e-07 -0.0065325175 0 19503300 -0.0065325185 -0.0065325185 -1.1193638e-08 2.3843587e-07 1.5440091e-07 -4.2641769e-07 -0.0065325185 0 19503400 -0.0065325195 -0.0065325195 -8.8862373e-09 2.4387636e-07 1.5819745e-07 -4.2873252e-07 -0.0065325195 0 19503500 -0.0065325204 -0.0065325204 -6.662791e-09 2.4909559e-07 1.6184062e-07 -4.3092458e-07 -0.0065325204 0 19503600 -0.0065325214 -0.0065325214 -4.520306e-09 2.5410133e-07 1.6533581e-07 -4.3299806e-07 -0.0065325214 0 19503700 -0.0065325224 -0.0065325224 -2.4559085e-09 2.5890111e-07 1.6868824e-07 -4.3495708e-07 -0.0065325224 0 19503800 -0.0065325233 -0.0065325233 -4.6682641e-10 2.6350217e-07 1.7190293e-07 -4.3680558e-07 -0.0065325233 0 19503900 -0.0065325243 -0.0065325243 1.4496207e-09 2.6791149e-07 1.7498473e-07 -4.3854736e-07 -0.0065325243 0 19504000 -0.0065325253 -0.0065325253 3.295993e-09 2.7213583e-07 1.7793832e-07 -4.4018617e-07 -0.0065325253 0 19504100 -0.0065325262 -0.0065325262 5.0747808e-09 2.761817e-07 1.8076821e-07 -4.4172557e-07 -0.0065325262 0 19504200 -0.0065325272 -0.0065325272 6.7883695e-09 2.8005537e-07 1.8347876e-07 -4.4316902e-07 -0.0065325272 0 19504300 -0.0065325281 -0.0065325281 8.4390545e-09 2.8376292e-07 1.8607417e-07 -4.4451993e-07 -0.0065325281 0 19504400 -0.0065325291 -0.0065325291 1.002906e-08 2.8731018e-07 1.8855848e-07 -4.4578149e-07 -0.0065325291 0 19504500 -0.00653253 -0.00653253 1.1560511e-08 2.907028e-07 1.9093563e-07 -4.469569e-07 -0.00653253 0 19504600 -0.006532531 -0.006532531 1.303547e-08 2.9394622e-07 1.9320937e-07 -4.4804918e-07 -0.006532531 0 19504700 -0.0065325319 -0.0065325319 1.4455921e-08 2.970457e-07 1.9538333e-07 -4.4906126e-07 -0.0065325319 0 19504800 -0.0065325328 -0.0065325328 1.5823772e-08 3.000063e-07 1.9746105e-07 -4.4999603e-07 -0.0065325328 0 19504900 -0.0065325338 -0.0065325338 1.7140865e-08 3.0283291e-07 1.9944591e-07 -4.5085622e-07 -0.0065325338 0 19505000 -0.0065325347 -0.0065325347 1.8408979e-08 3.0553026e-07 2.0134118e-07 -4.516445e-07 -0.0065325347 0 19505100 -0.0065325356 -0.0065325356 1.9629815e-08 3.081029e-07 2.0315e-07 -4.5236345e-07 -0.0065325356 0 19505200 -0.0065325366 -0.0065325366 2.0805042e-08 3.1055523e-07 2.0487544e-07 -4.5301555e-07 -0.0065325366 0 19505300 -0.0065325375 -0.0065325375 2.1936229e-08 3.1289149e-07 2.0652042e-07 -4.5360323e-07 -0.0065325375 0 19505400 -0.0065325384 -0.0065325384 2.3024928e-08 3.1511578e-07 2.0808779e-07 -4.5412879e-07 -0.0065325384 0 19505500 -0.0065325393 -0.0065325393 2.4072608e-08 3.1723205e-07 2.0958029e-07 -4.5459452e-07 -0.0065325393 0 19505600 -0.0065325402 -0.0065325402 2.5080692e-08 3.192441e-07 2.1100054e-07 -4.5500256e-07 -0.0065325402 0 19505700 -0.0065325412 -0.0065325412 2.605056e-08 3.2115563e-07 2.123511e-07 -4.5535505e-07 -0.0065325412 0 19505800 -0.0065325421 -0.0065325421 2.6983546e-08 3.2297017e-07 2.1363444e-07 -4.5565397e-07 -0.0065325421 0 19505900 -0.006532543 -0.006532543 2.7880918e-08 3.2469117e-07 2.1485292e-07 -4.5590134e-07 -0.006532543 0 19506000 -0.0065325439 -0.0065325439 2.8743919e-08 3.2632194e-07 2.1600885e-07 -4.5609904e-07 -0.0065325439 0 19506100 -0.0065325448 -0.0065325448 2.9573728e-08 3.2786565e-07 2.1710442e-07 -4.5624889e-07 -0.0065325448 0 19506200 -0.0065325457 -0.0065325457 3.0371501e-08 3.293254e-07 2.1814177e-07 -4.5635267e-07 -0.0065325457 0 19506300 -0.0065325466 -0.0065325466 3.113834e-08 3.3070416e-07 2.1912297e-07 -4.5641211e-07 -0.0065325466 0 19506400 -0.0065325475 -0.0065325475 3.1875326e-08 3.3200482e-07 2.2005002e-07 -4.5642886e-07 -0.0065325475 0 19506500 -0.0065325484 -0.0065325484 3.2583471e-08 3.3323012e-07 2.209248e-07 -4.5640451e-07 -0.0065325484 0 19506600 -0.0065325492 -0.0065325492 3.3263787e-08 3.3438277e-07 2.2174919e-07 -4.563406e-07 -0.0065325492 0 19506700 -0.0065325501 -0.0065325501 3.3917229e-08 3.3546534e-07 2.2252498e-07 -4.5623863e-07 -0.0065325501 0 19506800 -0.006532551 -0.006532551 3.4544719e-08 3.3648031e-07 2.232539e-07 -4.5610005e-07 -0.006532551 0 19506900 -0.0065325519 -0.0065325519 3.5147151e-08 3.374301e-07 2.2393759e-07 -4.5592624e-07 -0.0065325519 0 19507000 -0.0065325528 -0.0065325528 3.5725396e-08 3.3831704e-07 2.2457769e-07 -4.5571854e-07 -0.0065325528 0 19507100 -0.0065325537 -0.0065325537 3.6280271e-08 3.3914336e-07 2.2517573e-07 -4.5547828e-07 -0.0065325537 0 19507200 -0.0065325545 -0.0065325545 3.6812596e-08 3.3991124e-07 2.2573322e-07 -4.5520667e-07 -0.0065325545 0 19507300 -0.0065325554 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-4.3146418e-07 -0.0065325853 0 19511000 -0.0065325861 -0.0065325861 4.6045477e-08 3.4120335e-07 2.2754579e-07 -4.3061271e-07 -0.0065325861 0 19511100 -0.0065325869 -0.0065325869 4.6105853e-08 3.4079092e-07 2.2728269e-07 -4.2975605e-07 -0.0065325869 0 19511200 -0.0065325877 -0.0065325877 4.6160664e-08 3.4036581e-07 2.2701071e-07 -4.2889453e-07 -0.0065325877 0 19511259 -0.0065325881 -0.0065325881 4.6190478e-08 3.4010926e-07 2.2684623e-07 -4.2838405e-07 -0.0065325881 0 Loop time of 43.7333 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653249769232 -0.00653258811037 -0.00653258811821 Force two-norm initial, final = 3.65436e-06 2.80065e-06 Force max component initial, final = 1.34844e-06 4.94256e-07 Final line search alpha, max atom move = 1 4.94256e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.095 | 39.095 | 39.095 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1879 | 1.1879 | 1.1879 | 0.0 | 2.72 Output | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.05 Modify | 0.084319 | 0.084319 | 0.084319 | 0.0 | 0.19 Other | | 3.342 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19511259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19511259 -0.0065333806 -0.0065333806 -0.0011890167 0.00063260369 -0.00016323719 -0.0040364165 -0.0065333806 0 19511300 -0.0065333817 -0.0065333817 -4.4048655e-06 8.7793372e-05 1.8471563e-05 -0.00011947953 -0.0065333817 0 19511400 -0.0065333828 -0.0065333828 -7.4773062e-07 -1.5486955e-06 -1.2805547e-06 5.8605834e-07 -0.0065333828 0 19511500 -0.0065333839 -0.0065333839 -7.247031e-07 -1.6144887e-06 -1.1708022e-06 6.1118158e-07 -0.0065333839 0 19511600 -0.0065333849 -0.0065333849 -7.0257759e-07 -1.5636227e-06 -1.1335968e-06 5.8948674e-07 -0.0065333849 0 19511700 -0.0065333859 -0.0065333859 -6.8120044e-07 -1.5140393e-06 -1.0977735e-06 5.6821148e-07 -0.0065333859 0 19511800 -0.0065333869 -0.0065333869 -6.6054289e-07 -1.4659598e-06 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-1.6903666e-07 -0.0065334451 0 19520800 -0.0065334457 -0.0065334457 -4.933958e-08 1.6594991e-08 6.1317881e-09 -1.7074552e-07 -0.0065334457 0 19520900 -0.0065334462 -0.0065334462 -4.7853314e-08 2.0145007e-08 8.69757e-09 -1.7240252e-07 -0.0065334462 0 19521000 -0.0065334467 -0.0065334467 -4.6403319e-08 2.3602419e-08 1.1196715e-08 -1.7400909e-07 -0.0065334467 0 19521100 -0.0065334473 -0.0065334473 -4.4988595e-08 2.6969782e-08 1.3631059e-08 -1.7556662e-07 -0.0065334473 0 19521200 -0.0065334478 -0.0065334478 -4.3608165e-08 3.0249568e-08 1.6002388e-08 -1.7707645e-07 -0.0065334478 0 19521259 -0.0065334481 -0.0065334481 -4.2809425e-08 3.2144536e-08 1.7372597e-08 -1.7794541e-07 -0.0065334481 0 Loop time of 43.7613 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065333805908 -0.00653344810487 -0.00653344811018 Force two-norm initial, final = 1.13295e-05 2.30474e-06 Force max component initial, final = 1.06945e-05 4.12697e-07 Final line search alpha, max atom move = 1 4.12697e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.403 | 39.403 | 39.403 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0693 | 1.0693 | 1.0693 | 0.0 | 2.44 Output | 0.044247 | 0.044247 | 0.044247 | 0.0 | 0.10 Modify | 0.068048 | 0.068048 | 0.068048 | 0.0 | 0.16 Other | | 3.177 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19521259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19521259 -0.0065346629 -0.0065346629 -0.0018243708 0.0013614517 -0.00020715659 -0.0066274076 -0.0065346629 0 19521300 -0.0065346656 -0.0065346656 -7.035804e-06 0.00015955576 2.1424791e-05 -0.00020208796 -0.0065346656 0 19521400 -0.0065346673 -0.0065346673 -1.3971476e-06 -2.7771901e-06 -2.479656e-06 1.0654033e-06 -0.0065346673 0 19521500 -0.0065346689 -0.0065346689 -1.3564704e-06 -2.9273219e-06 -2.2670224e-06 1.1249332e-06 -0.0065346689 0 19521600 -0.0065346705 -0.0065346705 -1.317378e-06 -2.8493892e-06 -2.2056153e-06 1.1028706e-06 -0.0065346705 0 19521700 -0.006534672 -0.006534672 -1.2796239e-06 -2.7731525e-06 -2.146469e-06 1.0807498e-06 -0.006534672 0 19521800 -0.0065346735 -0.0065346735 -1.2431545e-06 -2.6990851e-06 -2.0890224e-06 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19530800 -0.0065347289 -0.0065347289 -1.5022283e-07 -2.7681917e-07 -2.1658012e-07 4.2730787e-08 -0.0065347289 0 19530900 -0.0065347292 -0.0065347292 -1.4734466e-07 -2.7001527e-07 -2.1132974e-07 3.9311024e-08 -0.0065347292 0 19531000 -0.0065347296 -0.0065347296 -1.4453132e-07 -2.6336562e-07 -2.061983e-07 3.5969973e-08 -0.0065347296 0 19531100 -0.00653473 -0.00653473 -1.417811e-07 -2.5686624e-07 -2.0118274e-07 3.2705686e-08 -0.00653473 0 19531200 -0.0065347303 -0.0065347303 -1.390923e-07 -2.5051319e-07 -1.9628e-07 2.951629e-08 -0.0065347303 0 19531259 -0.0065347306 -0.0065347306 -1.3753407e-07 -2.4683199e-07 -1.9343913e-07 2.7668914e-08 -0.0065347306 0 Loop time of 43.7125 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653466293547 -0.00653473055195 -0.00653473055561 Force two-norm initial, final = 1.84223e-05 1.91369e-06 Force max component initial, final = 1.75578e-05 3.43745e-07 Final line search alpha, max atom move = 1 3.43745e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1587 | 1.1587 | 1.1587 | 0.0 | 2.65 Output | 0.0034866 | 0.0034866 | 0.0034866 | 0.0 | 0.01 Modify | 0.051617 | 0.051617 | 0.051617 | 0.0 | 0.12 Other | | 3.165 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19531259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19531259 -0.006537039 -0.006537039 -0.0034449442 0.0011156703 -0.00090238832 -0.010548115 -0.006537039 0 19531300 -0.0065370449 -0.0065370449 -1.2512728e-05 0.00022269756 4.3243398e-05 -0.00030347914 -0.0065370449 0 19531400 -0.0065370481 -0.0065370481 -2.1637123e-06 -3.8943772e-06 -3.7912433e-06 1.1944837e-06 -0.0065370481 0 19531500 -0.0065371091 -0.0065371091 -2.1145091e-06 -4.2601462e-06 -3.4280309e-06 1.3446498e-06 -0.0065371091 0 19531600 -0.006537112 -0.006537112 -2.0556202e-06 -4.0275819e-06 -3.4487314e-06 1.3094527e-06 -0.006537112 0 19531700 -0.0065371148 -0.0065371148 -1.9988273e-06 -3.930117e-06 -3.3656421e-06 1.2992771e-06 -0.0065371148 0 19531800 -0.0065371175 -0.0065371175 -1.9439781e-06 -3.835584e-06 -3.2844752e-06 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-0.0065372546 0 19540800 -0.0065372549 -0.0065372549 -2.8548048e-07 -5.9123301e-07 -5.0653027e-07 2.4132184e-07 -0.0065372549 0 19540900 -0.0065372552 -0.0065372552 -2.8084494e-07 -5.8109207e-07 -4.9786483e-07 2.3642208e-07 -0.0065372552 0 19541000 -0.0065372556 -0.0065372556 -2.7630864e-07 -5.7116485e-07 -4.8938188e-07 2.3162082e-07 -0.0065372556 0 19541100 -0.0065372559 -0.0065372559 -2.71869e-07 -5.6144602e-07 -4.810769e-07 2.2691591e-07 -0.0065372559 0 19541200 -0.0065372562 -0.0065372562 -2.6752354e-07 -5.519304e-07 -4.7294544e-07 2.223052e-07 -0.0065372562 0 19541259 -0.0065372564 -0.0065372564 -2.6500291e-07 -5.4640946e-07 -4.6822753e-07 2.1962824e-07 -0.0065372564 0 Loop time of 43.8834 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653703895716 -0.00653725640955 -0.00653725641275 Force two-norm initial, final = 2.87818e-05 1.78873e-06 Force max component initial, final = 2.79406e-05 2.82342e-07 Final line search alpha, max atom move = 1 2.82342e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.677 | 39.677 | 39.677 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.014 | 1.014 | 1.014 | 0.0 | 2.31 Output | 0.0034046 | 0.0034046 | 0.0034046 | 0.0 | 0.01 Modify | 0.072194 | 0.072194 | 0.072194 | 0.0 | 0.16 Other | | 3.117 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19541259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19541259 -0.0065395909 -0.0065395909 -0.0034680553 0.0016317725 -0.00049427438 -0.011541664 -0.0065395909 0 19541300 -0.0065395986 -0.0065395986 -1.3201961e-05 0.00024917084 5.7439396e-05 -0.00034621612 -0.0065395986 0 19541400 -0.0065396035 -0.0065396035 -2.7329213e-06 -4.3531298e-06 -4.8087822e-06 9.6314821e-07 -0.0065396035 0 19541500 -0.0065396081 -0.0065396081 -2.6567769e-06 -4.5836644e-06 -4.5080519e-06 1.1213858e-06 -0.0065396081 0 19541600 -0.0065396125 -0.0065396125 -2.5836242e-06 -4.4792117e-06 -4.4038247e-06 1.1321639e-06 -0.0065396125 0 19541700 -0.0065396167 -0.0065396167 -2.5130306e-06 -4.3767155e-06 -4.3029853e-06 1.1406091e-06 -0.0065396167 0 19541800 -0.0065396208 -0.0065396208 -2.4448882e-06 -4.276867e-06 -4.2047585e-06 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-5.1789972e-07 -1.0094899e-06 -9.9218733e-07 4.4797811e-07 -0.0065397273 0 19549100 -0.0065397278 -0.0065397278 -5.0924005e-07 -9.9267486e-07 -9.7566117e-07 4.4061587e-07 -0.0065397278 0 19549200 -0.0065397283 -0.0065397283 -5.007775e-07 -9.7622642e-07 -9.5949539e-07 4.3338931e-07 -0.0065397283 0 19549300 -0.0065397288 -0.0065397288 -4.9250664e-07 -9.6013539e-07 -9.4368092e-07 4.2629638e-07 -0.0065397288 0 19549400 -0.0065397293 -0.0065397293 -4.8442226e-07 -9.4439278e-07 -9.2820892e-07 4.1933492e-07 -0.0065397293 0 19549500 -0.0065397298 -0.0065397298 -4.7651924e-07 -9.2898982e-07 -9.1307075e-07 4.1250286e-07 -0.0065397298 0 19549600 -0.0065397303 -0.0065397303 -4.6879268e-07 -9.1391799e-07 -8.9825807e-07 4.0579804e-07 -0.0065397303 0 19549700 -0.0065397308 -0.0065397308 -4.6123778e-07 -8.99169e-07 -8.837627e-07 3.9921837e-07 -0.0065397308 0 19549800 -0.0065397313 -0.0065397313 -4.5384995e-07 -8.8473481e-07 -8.6957675e-07 3.927617e-07 -0.0065397313 0 19549900 -0.0065397318 -0.0065397318 -4.4662468e-07 -8.7060752e-07 -8.5569244e-07 3.8642592e-07 -0.0065397318 0 19550000 -0.0065397322 -0.0065397322 -4.3955764e-07 -8.5677953e-07 -8.4210232e-07 3.8020892e-07 -0.0065397322 0 19550100 -0.0065397327 -0.0065397327 -4.3264462e-07 -8.4324339e-07 -8.2879905e-07 3.7410857e-07 -0.0065397327 0 19550200 -0.0065397331 -0.0065397331 -4.2588152e-07 -8.2999187e-07 -8.1577552e-07 3.6812281e-07 -0.0065397331 0 19550300 -0.0065397336 -0.0065397336 -4.1926441e-07 -8.1701794e-07 -8.0302483e-07 3.6224952e-07 -0.0065397336 0 19550400 -0.006539734 -0.006539734 -4.1278942e-07 -8.0431472e-07 -7.9054021e-07 3.5648667e-07 -0.006539734 0 19550500 -0.0065397345 -0.0065397345 -4.0645283e-07 -7.9187556e-07 -7.7831514e-07 3.508322e-07 -0.0065397345 0 19550600 -0.0065397349 -0.0065397349 -4.0025104e-07 -7.7969396e-07 -7.663432e-07 3.4528406e-07 -0.0065397349 0 19550700 -0.0065397353 -0.0065397353 -3.9418052e-07 -7.6776362e-07 -7.5461822e-07 3.3984027e-07 -0.0065397353 0 19550800 -0.0065397357 -0.0065397357 -3.882379e-07 -7.5607838e-07 -7.4313414e-07 3.3449883e-07 -0.0065397357 0 19550900 -0.0065397361 -0.0065397361 -3.8241985e-07 -7.4463224e-07 -7.3188506e-07 3.2925776e-07 -0.0065397361 0 19551000 -0.0065397365 -0.0065397365 -3.7672318e-07 -7.334194e-07 -7.2086529e-07 3.2411514e-07 -0.0065397365 0 19551100 -0.0065397369 -0.0065397369 -3.7114478e-07 -7.2243418e-07 -7.1006922e-07 3.1906905e-07 -0.0065397369 0 19551200 -0.0065397373 -0.0065397373 -3.6568163e-07 -7.1167105e-07 -6.9949143e-07 3.141176e-07 -0.0065397373 0 19551259 -0.0065397375 -0.0065397375 -3.6251124e-07 -7.054228e-07 -6.9335079e-07 3.1123988e-07 -0.0065397375 0 Loop time of 43.8939 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653959087106 -0.00653973754338 -0.00653973754726 Force two-norm initial, final = 3.17034e-05 1.96866e-06 Force max component initial, final = 3.05637e-05 3.84464e-07 Final line search alpha, max atom move = 1 3.84464e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92138 | 0.92138 | 0.92138 | 0.0 | 2.10 Output | 0.0033991 | 0.0033991 | 0.0033991 | 0.0 | 0.01 Modify | 0.01087 | 0.01087 | 0.01087 | 0.0 | 0.02 Other | | 3.502 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19551259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19551259 -0.0065423814 -0.0065423814 -0.003895612 0.0019726658 -0.00025584268 -0.013403659 -0.0065423814 0 19551300 -0.0065423921 -0.0065423921 -1.4946306e-05 0.00028559181 8.0412883e-05 -0.00041084362 -0.0065423921 0 19551400 -0.0065423989 -0.0065423989 -3.2352804e-06 -4.3293149e-06 -5.7834671e-06 4.0694073e-07 -0.0065423989 0 19551500 -0.0065424055 -0.0065424055 -3.1462462e-06 -4.6004681e-06 -5.4619651e-06 6.2369446e-07 -0.0065424055 0 19551600 -0.0065424118 -0.0065424118 -3.0607288e-06 -4.5004995e-06 -5.3422618e-06 6.6057484e-07 -0.0065424118 0 19551700 -0.0065424179 -0.0065424179 -2.9782249e-06 -4.4022319e-06 -5.2262571e-06 6.938144e-07 -0.0065424179 0 19551800 -0.0065424237 -0.0065424237 -2.8986059e-06 -4.3064287e-06 -5.1131236e-06 7.2373467e-07 -0.0065424237 0 19551900 -0.0065424292 -0.0065424292 -2.8217501e-06 -4.213026e-06 -5.0027847e-06 7.5056045e-07 -0.0065424292 0 19552000 -0.0065424346 -0.0065424346 -2.7475416e-06 -4.1219594e-06 -4.8951679e-06 7.7450258e-07 -0.0065424346 0 19552100 -0.0065424397 -0.0065424397 -2.6758701e-06 -4.0331666e-06 -4.7902027e-06 7.9575886e-07 -0.0065424397 0 19552200 -0.0065424447 -0.0065424447 -2.6066308e-06 -3.9465868e-06 -4.6878204e-06 8.1451479e-07 -0.0065424447 0 19552300 -0.0065424494 -0.0065424494 -2.5397238e-06 -3.8621613e-06 -4.5879544e-06 8.3094431e-07 -0.0065424494 0 19552400 -0.006542454 -0.006542454 -2.475054e-06 -3.7798327e-06 -4.4905397e-06 8.4521058e-07 -0.006542454 0 19552500 -0.0065424584 -0.0065424584 -2.4125308e-06 -3.6995457e-06 -4.3955132e-06 8.5746651e-07 -0.0065424584 0 19552600 -0.0065424627 -0.0065424627 -2.352068e-06 -3.621246e-06 -4.3028133e-06 8.6785547e-07 -0.0065424627 0 19552700 -0.0065424668 -0.0065424668 -2.2935833e-06 -3.5448814e-06 -4.2123802e-06 8.7651185e-07 -0.0065424668 0 19552800 -0.0065424707 -0.0065424707 -2.2369983e-06 -3.4704008e-06 -4.1241555e-06 8.8356155e-07 -0.0065424707 0 19552900 -0.0065424745 -0.0065424745 -2.1822383e-06 -3.3977547e-06 -4.0380827e-06 8.8912255e-07 -0.0065424745 0 19553000 -0.0065424782 -0.0065424782 -2.1292319e-06 -3.3268947e-06 -3.9541063e-06 8.9330539e-07 -0.0065424782 0 19553100 -0.0065424817 -0.0065424817 -2.0779111e-06 -3.2577742e-06 -3.8721726e-06 8.9621357e-07 -0.0065424817 0 19553200 -0.0065424851 -0.0065424851 -2.0282109e-06 -3.1903475e-06 -3.7922292e-06 8.9794404e-07 -0.0065424851 0 19553300 -0.0065424884 -0.0065424884 -1.9800693e-06 -3.1245702e-06 -3.7142252e-06 8.9858753e-07 -0.0065424884 0 19553400 -0.0065424916 -0.0065424916 -1.9334271e-06 -3.0603993e-06 -3.6381108e-06 8.9822898e-07 -0.0065424916 0 19553500 -0.0065424947 -0.0065424947 -1.8882276e-06 -2.9977929e-06 -3.5638377e-06 8.969479e-07 -0.0065424947 0 19553600 -0.0065424977 -0.0065424977 -1.8444167e-06 -2.9367102e-06 -3.4913586e-06 8.9481861e-07 -0.0065424977 0 19553700 -0.0065425006 -0.0065425006 -1.8019428e-06 -2.8771113e-06 -3.4206279e-06 8.9191067e-07 -0.0065425006 0 19553800 -0.0065425034 -0.0065425034 -1.7607565e-06 -2.8189579e-06 -3.3516006e-06 8.8828908e-07 -0.0065425034 0 19553900 -0.0065425061 -0.0065425061 -1.7208103e-06 -2.7622123e-06 -3.2842333e-06 8.8401465e-07 -0.0065425061 0 19554000 -0.0065425087 -0.0065425087 -1.6820591e-06 -2.7068379e-06 -3.2184836e-06 8.7914413e-07 -0.0065425087 0 19554100 -0.0065425112 -0.0065425112 -1.6444596e-06 -2.6527991e-06 -3.1543102e-06 8.7373058e-07 -0.0065425112 0 19554200 -0.0065425137 -0.0065425137 -1.6079702e-06 -2.6000614e-06 -3.0916727e-06 8.6782354e-07 -0.0065425137 0 19554300 -0.0065425161 -0.0065425161 -1.5725513e-06 -2.548591e-06 -3.0305321e-06 8.6146921e-07 -0.0065425161 0 19554400 -0.0065425184 -0.0065425184 -1.5381648e-06 -2.4983552e-06 -2.97085e-06 8.5471075e-07 -0.0065425184 0 19554500 -0.0065425206 -0.0065425206 -1.5047743e-06 -2.449322e-06 -2.9125894e-06 8.4758837e-07 -0.0065425206 0 19554600 -0.0065425228 -0.0065425228 -1.4723449e-06 -2.4014604e-06 -2.8557139e-06 8.4013957e-07 -0.0065425228 0 19554700 -0.0065425249 -0.0065425249 -1.4408431e-06 -2.3547402e-06 -2.8001883e-06 8.3239929e-07 -0.0065425249 0 19554800 -0.006542527 -0.006542527 -1.4102366e-06 -2.3091318e-06 -2.7459781e-06 8.2440006e-07 -0.006542527 0 19554900 -0.006542529 -0.006542529 -1.3804949e-06 -2.2646068e-06 -2.69305e-06 8.1617218e-07 -0.006542529 0 19555000 -0.006542531 -0.006542531 -1.3515881e-06 -2.2211371e-06 -2.6413712e-06 8.0774381e-07 -0.006542531 0 19555100 -0.0065425329 -0.0065425329 -1.3234881e-06 -2.1786956e-06 -2.5909099e-06 7.9914112e-07 -0.0065425329 0 19555200 -0.0065425347 -0.0065425347 -1.2961676e-06 -2.1372559e-06 -2.5416352e-06 7.9038846e-07 -0.0065425347 0 19555300 -0.0065425365 -0.0065425365 -1.2696003e-06 -2.0967924e-06 -2.493517e-06 7.815084e-07 -0.0065425365 0 19555400 -0.0065425383 -0.0065425383 -1.2437612e-06 -2.0572798e-06 -2.4465257e-06 7.7252191e-07 -0.0065425383 0 19555500 -0.00654254 -0.00654254 -1.2186261e-06 -2.0186939e-06 -2.4006329e-06 7.634484e-07 -0.00654254 0 19555600 -0.0065425416 -0.0065425416 -1.1941719e-06 -1.9810109e-06 -2.3558106e-06 7.5430586e-07 -0.0065425416 0 19555700 -0.0065425432 -0.0065425432 -1.1703761e-06 -1.9442077e-06 -2.3120316e-06 7.4511095e-07 -0.0065425432 0 19555800 -0.0065425448 -0.0065425448 -1.1472175e-06 -1.9082618e-06 -2.2692696e-06 7.3587902e-07 -0.0065425448 0 19555900 -0.0065425464 -0.0065425464 -1.1246752e-06 -1.8731513e-06 -2.2274987e-06 7.2662429e-07 -0.0065425464 0 19556000 -0.0065425479 -0.0065425479 -1.1027296e-06 -1.8388549e-06 -2.1866938e-06 7.1735989e-07 -0.0065425479 0 19556100 -0.0065425493 -0.0065425493 -1.0813615e-06 -1.8053518e-06 -2.1468305e-06 7.0809787e-07 -0.0065425493 0 19556200 -0.0065425508 -0.0065425508 -1.0605525e-06 -1.7726218e-06 -2.107885e-06 6.9884932e-07 -0.0065425508 0 19556300 -0.0065425522 -0.0065425522 -1.0402849e-06 -1.7406452e-06 -2.069834e-06 6.8962446e-07 -0.0065425522 0 19556400 -0.0065425536 -0.0065425536 -1.0205417e-06 -1.7094029e-06 -2.0326549e-06 6.8043264e-07 -0.0065425536 0 19556500 -0.0065425549 -0.0065425549 -1.0013065e-06 -1.6788761e-06 -1.9963258e-06 6.7128242e-07 -0.0065425549 0 19556600 -0.0065425562 -0.0065425562 -9.8256346e-07 -1.6490468e-06 -1.9608252e-06 6.6218164e-07 -0.0065425562 0 19556700 -0.0065425575 -0.0065425575 -9.6429735e-07 -1.6198973e-06 -1.9261322e-06 6.5313741e-07 -0.0065425575 0 19556800 -0.0065425587 -0.0065425587 -9.4649349e-07 -1.5914102e-06 -1.8922265e-06 6.4415624e-07 -0.0065425587 0 19556900 -0.00654256 -0.00654256 -9.2913773e-07 -1.563569e-06 -1.8590882e-06 6.3524403e-07 -0.00654256 0 19557000 -0.0065425612 -0.0065425612 -9.1221639e-07 -1.5363572e-06 -1.8266981e-06 6.2640609e-07 -0.0065425612 0 19557100 -0.0065425624 -0.0065425624 -8.9571634e-07 -1.5097589e-06 -1.7950374e-06 6.1764723e-07 -0.0065425624 0 19557200 -0.0065425635 -0.0065425635 -8.7962487e-07 -1.4837587e-06 -1.7640877e-06 6.0897177e-07 -0.0065425635 0 19557300 -0.0065425646 -0.0065425646 -8.6392973e-07 -1.4583415e-06 -1.7338313e-06 6.0038356e-07 -0.0065425646 0 19557400 -0.0065425657 -0.0065425657 -8.4861908e-07 -1.4334926e-06 -1.7042507e-06 5.9188606e-07 -0.0065425657 0 19557500 -0.0065425668 -0.0065425668 -8.3368151e-07 -1.4091977e-06 -1.6753291e-06 5.834823e-07 -0.0065425668 0 19557600 -0.0065425679 -0.0065425679 -8.19106e-07 -1.385443e-06 -1.6470499e-06 5.7517496e-07 -0.0065425679 0 19557700 -0.0065425689 -0.0065425689 -8.0488191e-07 -1.3622149e-06 -1.6193972e-06 5.6696638e-07 -0.0065425689 0 19557800 -0.00654257 -0.00654257 -7.9099897e-07 -1.3395002e-06 -1.5923553e-06 5.5885857e-07 -0.00654257 0 19557900 -0.006542571 -0.006542571 -7.7744724e-07 -1.317286e-06 -1.565909e-06 5.5085324e-07 -0.006542571 0 19558000 -0.0065425719 -0.0065425719 -7.6421712e-07 -1.2955599e-06 -1.5400434e-06 5.4295189e-07 -0.0065425719 0 19558100 -0.0065425729 -0.0065425729 -7.5129935e-07 -1.2743096e-06 -1.5147441e-06 5.3515569e-07 -0.0065425729 0 19558200 -0.0065425739 -0.0065425739 -7.3868497e-07 -1.2535234e-06 -1.4899971e-06 5.2746561e-07 -0.0065425739 0 19558300 -0.0065425748 -0.0065425748 -7.2636531e-07 -1.2331897e-06 -1.4657886e-06 5.1988238e-07 -0.0065425748 0 19558400 -0.0065425757 -0.0065425757 -7.14332e-07 -1.2132972e-06 -1.4421054e-06 5.1240656e-07 -0.0065425757 0 19558500 -0.0065425766 -0.0065425766 -7.0257694e-07 -1.193835e-06 -1.4189344e-06 5.050385e-07 -0.0065425766 0 19558600 -0.0065425775 -0.0065425775 -6.9109229e-07 -1.1747924e-06 -1.3962629e-06 4.9777842e-07 -0.0065425775 0 19558700 -0.0065425784 -0.0065425784 -6.7987048e-07 -1.156159e-06 -1.3740787e-06 4.9062632e-07 -0.0065425784 0 19558800 -0.0065425792 -0.0065425792 -6.6890416e-07 -1.1379249e-06 -1.3523697e-06 4.8358212e-07 -0.0065425792 0 19558900 -0.00654258 -0.00654258 -6.5818624e-07 -1.1200799e-06 -1.3311243e-06 4.7664555e-07 -0.00654258 0 19559000 -0.0065425809 -0.0065425809 -6.4770986e-07 -1.1026148e-06 -1.3103311e-06 4.6981625e-07 -0.0065425809 0 19559100 -0.0065425817 -0.0065425817 -6.3746835e-07 -1.0855199e-06 -1.2899789e-06 4.6309375e-07 -0.0065425817 0 19559200 -0.0065425825 -0.0065425825 -6.2745531e-07 -1.0687864e-06 -1.2700569e-06 4.5647746e-07 -0.0065425825 0 19559300 -0.0065425833 -0.0065425833 -6.1766446e-07 -1.0524053e-06 -1.2505548e-06 4.4996672e-07 -0.0065425833 0 19559400 -0.006542584 -0.006542584 -6.0808979e-07 -1.0363681e-06 -1.2314621e-06 4.4356077e-07 -0.006542584 0 19559500 -0.0065425848 -0.0065425848 -5.9872544e-07 -1.0206662e-06 -1.2127689e-06 4.3725874e-07 -0.0065425848 0 19559600 -0.0065425855 -0.0065425855 -5.8956575e-07 -1.0052916e-06 -1.1944655e-06 4.3105978e-07 -0.0065425855 0 19559700 -0.0065425863 -0.0065425863 -5.8060524e-07 -9.9023622e-07 -1.1765424e-06 4.249629e-07 -0.0065425863 0 19559800 -0.006542587 -0.006542587 -5.7183858e-07 -9.7549238e-07 -1.1589904e-06 4.1896706e-07 -0.006542587 0 19559900 -0.0065425877 -0.0065425877 -5.632606e-07 -9.6105251e-07 -1.1418005e-06 4.1307122e-07 -0.0065425877 0 19560000 -0.0065425884 -0.0065425884 -5.5486634e-07 -9.4690925e-07 -1.124964e-06 4.0727423e-07 -0.0065425884 0 19560100 -0.0065425891 -0.0065425891 -5.4665092e-07 -9.3305542e-07 -1.1084723e-06 4.0157495e-07 -0.0065425891 0 19560200 -0.0065425898 -0.0065425898 -5.3860966e-07 -9.1948407e-07 -1.0923171e-06 3.9597218e-07 -0.0065425898 0 19560300 -0.0065425905 -0.0065425905 -5.30738e-07 -9.0618837e-07 -1.0764903e-06 3.904647e-07 -0.0065425905 0 19560400 -0.0065425911 -0.0065425911 -5.2303153e-07 -8.9316171e-07 -1.0609841e-06 3.8505125e-07 -0.0065425911 0 19560500 -0.0065425918 -0.0065425918 -5.1548595e-07 -8.8039764e-07 -1.0457908e-06 3.7973058e-07 -0.0065425918 0 19560600 -0.0065425924 -0.0065425924 -5.0809711e-07 -8.6788987e-07 -1.0309028e-06 3.7450138e-07 -0.0065425924 0 19560700 -0.0065425931 -0.0065425931 -5.0086099e-07 -8.5563231e-07 -1.016313e-06 3.6936234e-07 -0.0065425931 0 19560800 -0.0065425937 -0.0065425937 -4.9377366e-07 -8.4361896e-07 -1.0020142e-06 3.6431215e-07 -0.0065425937 0 19560900 -0.0065425943 -0.0065425943 -4.8683133e-07 -8.3184405e-07 -9.8799944e-07 3.5934948e-07 -0.0065425943 0 19561000 -0.0065425949 -0.0065425949 -4.8003031e-07 -8.2030187e-07 -9.7426205e-07 3.5447299e-07 -0.0065425949 0 19561100 -0.0065425955 -0.0065425955 -4.7336703e-07 -8.0898697e-07 -9.6079546e-07 3.4968135e-07 -0.0065425955 0 19561200 -0.0065425961 -0.0065425961 -4.6683801e-07 -7.9789395e-07 -9.4759327e-07 3.4497319e-07 -0.0065425961 0 19561259 -0.0065425965 -0.0065425965 -4.6304749e-07 -7.9145101e-07 -9.3992546e-07 3.42234e-07 -0.0065425965 0 Loop time of 43.8126 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654238141559 -0.00654259646288 -0.00654259646872 Force two-norm initial, final = 3.68553e-05 2.4165e-06 Force max component initial, final = 3.54841e-05 5.5754e-07 Final line search alpha, max atom move = 1 5.5754e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0754 | 1.0754 | 1.0754 | 0.0 | 2.45 Output | 0.023903 | 0.023903 | 0.023903 | 0.0 | 0.05 Modify | 0.047649 | 0.047649 | 0.047649 | 0.0 | 0.11 Other | | 3.095 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19561259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19561259 -0.0065457215 -0.0065457215 -0.004558527 0.0019721996 -0.00059652047 -0.01505126 -0.0065457215 0 19561300 -0.006545735 -0.006545735 -1.7173257e-05 0.00032413827 8.2846973e-05 -0.00045850501 -0.006545735 0 19561400 -0.0065457442 -0.0065457442 -3.6607653e-06 -3.8068288e-06 -6.8041183e-06 -3.7134873e-07 -0.0065457442 0 19561500 -0.0065457531 -0.0065457531 -3.5609917e-06 -4.1555141e-06 -6.4286685e-06 -9.8792666e-08 -0.0065457531 0 19561600 -0.0065457616 -0.0065457616 -3.46517e-06 -4.0685613e-06 -6.294452e-06 -3.2496853e-08 -0.0065457616 0 19561700 -0.0065457698 -0.0065457698 -3.3727503e-06 -3.982811e-06 -6.1642764e-06 2.8836431e-08 -0.0065457698 0 19561800 -0.0065457776 -0.0065457776 -3.2835865e-06 -3.8991867e-06 -6.0371788e-06 8.5606123e-08 -0.0065457776 0 19561900 -0.0065457852 -0.0065457852 -3.1975397e-06 -3.8176323e-06 -5.9130808e-06 1.3809405e-07 -0.0065457852 0 19562000 -0.0065457925 -0.0065457925 -3.1144781e-06 -3.7380912e-06 -5.7919086e-06 1.8656542e-07 -0.0065457925 0 19562100 -0.0065457995 -0.0065457995 -3.0342763e-06 -3.6605086e-06 -5.6735902e-06 2.3126984e-07 -0.0065457995 0 19562200 -0.0065458063 -0.0065458063 -2.956815e-06 -3.5848315e-06 -5.5580556e-06 2.7244226e-07 -0.0065458063 0 19562300 -0.0065458128 -0.0065458128 -2.8819805e-06 -3.5110084e-06 -5.4452367e-06 3.1030378e-07 -0.0065458128 0 19562400 -0.0065458191 -0.0065458191 -2.8096646e-06 -3.4389895e-06 -5.3350668e-06 3.4506248e-07 -0.0065458191 0 19562500 -0.0065458251 -0.0065458251 -2.7397645e-06 -3.3687265e-06 -5.2274812e-06 3.7691421e-07 -0.0065458251 0 19562600 -0.006545831 -0.006545831 -2.672182e-06 -3.3001725e-06 -5.1224168e-06 4.0604319e-07 -0.006545831 0 19562700 -0.0065458366 -0.0065458366 -2.6068237e-06 -3.2332821e-06 -5.019812e-06 4.3262286e-07 -0.0065458366 0 19562800 -0.0065458421 -0.0065458421 -2.5436005e-06 -3.1680112e-06 -4.9196066e-06 4.5681632e-07 -0.0065458421 0 19562900 -0.0065458473 -0.0065458473 -2.4824274e-06 -3.104317e-06 -4.8217423e-06 4.7877705e-07 -0.0065458473 0 19563000 -0.0065458524 -0.0065458524 -2.4232235e-06 -3.042158e-06 -4.7261619e-06 4.9864943e-07 -0.0065458524 0 19563100 -0.0065458574 -0.0065458574 -2.3659115e-06 -2.9814939e-06 -4.6328098e-06 5.1656927e-07 -0.0065458574 0 19563200 -0.0065458621 -0.0065458621 -2.3104177e-06 -2.9222856e-06 -4.5416317e-06 5.3266428e-07 -0.0065458621 0 19563300 -0.0065458668 -0.0065458668 -2.2566716e-06 -2.864495e-06 -4.4525746e-06 5.4705461e-07 -0.0065458668 0 19563400 -0.0065458712 -0.0065458712 -2.2046063e-06 -2.8080851e-06 -4.3655869e-06 5.5985322e-07 -0.0065458712 0 19563500 -0.0065458755 -0.0065458755 -2.1541574e-06 -2.7530202e-06 -4.2806183e-06 5.7116631e-07 -0.0065458755 0 19563600 -0.0065458797 -0.0065458797 -2.1052637e-06 -2.6992654e-06 -4.1976195e-06 5.8109374e-07 -0.0065458797 0 19563700 -0.0065458838 -0.0065458838 -2.0578666e-06 -2.6467866e-06 -4.1165426e-06 5.8972938e-07 -0.0065458838 0 19563800 -0.0065458877 -0.0065458877 -2.0119102e-06 -2.5955511e-06 -4.037341e-06 5.9716143e-07 -0.0065458877 0 19563900 -0.0065458916 -0.0065458916 -1.9673409e-06 -2.5455267e-06 -3.9599688e-06 6.0347282e-07 -0.0065458916 0 19564000 -0.0065458953 -0.0065458953 -1.9241075e-06 -2.4966823e-06 -3.8843817e-06 6.0874143e-07 -0.0065458953 0 19564100 -0.0065458989 -0.0065458989 -1.8821611e-06 -2.4489877e-06 -3.8105362e-06 6.1304046e-07 -0.0065458989 0 19564200 -0.0065459024 -0.0065459024 -1.8414548e-06 -2.4024133e-06 -3.7383898e-06 6.1643864e-07 -0.0065459024 0 19564300 -0.0065459058 -0.0065459058 -1.8019438e-06 -2.3569305e-06 -3.6679014e-06 6.1900053e-07 -0.0065459058 0 19564400 -0.0065459091 -0.0065459091 -1.7635851e-06 -2.3125115e-06 -3.5990305e-06 6.2078674e-07 -0.0065459091 0 19564500 -0.0065459123 -0.0065459123 -1.7263376e-06 -2.2691291e-06 -3.5317377e-06 6.2185419e-07 -0.0065459123 0 19564600 -0.0065459155 -0.0065459155 -1.6901618e-06 -2.226757e-06 -3.4659848e-06 6.2225628e-07 -0.0065459155 0 19564700 -0.0065459185 -0.0065459185 -1.6550201e-06 -2.1853694e-06 -3.4017342e-06 6.2204314e-07 -0.0065459185 0 19564800 -0.0065459215 -0.0065459215 -1.6208763e-06 -2.1449414e-06 -3.3389493e-06 6.2126176e-07 -0.0065459215 0 19564900 -0.0065459244 -0.0065459244 -1.5876957e-06 -2.1054487e-06 -3.2775945e-06 6.1995627e-07 -0.0065459244 0 19565000 -0.0065459272 -0.0065459272 -1.5554449e-06 -2.0668676e-06 -3.2176351e-06 6.1816802e-07 -0.0065459272 0 19565100 -0.0065459299 -0.0065459299 -1.5240921e-06 -2.0291751e-06 -3.159037e-06 6.1593575e-07 -0.0065459299 0 19565200 -0.0065459326 -0.0065459326 -1.4936067e-06 -1.9923487e-06 -3.1017672e-06 6.1329581e-07 -0.0065459326 0 19565300 -0.0065459352 -0.0065459352 -1.4639592e-06 -1.9563666e-06 -3.0457933e-06 6.1028224e-07 -0.0065459352 0 19565400 -0.0065459378 -0.0065459378 -1.4351215e-06 -1.9212077e-06 -2.9910838e-06 6.069269e-07 -0.0065459378 0 19565500 -0.0065459402 -0.0065459402 -1.4070665e-06 -1.8868511e-06 -2.9376081e-06 6.0325965e-07 -0.0065459402 0 19565600 -0.0065459427 -0.0065459427 -1.3797681e-06 -1.8532767e-06 -2.885336e-06 5.9930841e-07 -0.0065459427 0 19565700 -0.006545945 -0.006545945 -1.3532013e-06 -1.820465e-06 -2.8342383e-06 5.9509934e-07 -0.006545945 0 19565800 -0.0065459473 -0.0065459473 -1.3273421e-06 -1.7883968e-06 -2.7842865e-06 5.9065687e-07 -0.0065459473 0 19565900 -0.0065459496 -0.0065459496 -1.3021675e-06 -1.7570536e-06 -2.7354527e-06 5.8600383e-07 -0.0065459496 0 19566000 -0.0065459518 -0.0065459518 -1.2776551e-06 -1.7264172e-06 -2.6877097e-06 5.8116159e-07 -0.0065459518 0 19566100 -0.006545954 -0.006545954 -1.2537837e-06 -1.69647e-06 -2.6410311e-06 5.761501e-07 -0.006545954 0 19566200 -0.0065459561 -0.0065459561 -1.2305326e-06 -1.6671948e-06 -2.595391e-06 5.7098796e-07 -0.0065459561 0 19566300 -0.0065459582 -0.0065459582 -1.2078822e-06 -1.6385749e-06 -2.5507642e-06 5.6569254e-07 -0.0065459582 0 19566400 -0.0065459602 -0.0065459602 -1.1858134e-06 -1.610594e-06 -2.5071261e-06 5.6028004e-07 -0.0065459602 0 19566500 -0.0065459622 -0.0065459622 -1.1643078e-06 -1.5832363e-06 -2.4644527e-06 5.5476556e-07 -0.0065459622 0 19566600 -0.0065459641 -0.0065459641 -1.1433479e-06 -1.5564862e-06 -2.4227207e-06 5.4916317e-07 -0.0065459641 0 19566700 -0.006545966 -0.006545966 -1.1229167e-06 -1.5303288e-06 -2.3819071e-06 5.4348593e-07 -0.006545966 0 19566800 -0.0065459679 -0.0065459679 -1.1029977e-06 -1.5047494e-06 -2.3419898e-06 5.3774604e-07 -0.0065459679 0 19566900 -0.0065459697 -0.0065459697 -1.0835753e-06 -1.4797336e-06 -2.302947e-06 5.3195479e-07 -0.0065459697 0 19567000 -0.0065459715 -0.0065459715 -1.0646342e-06 -1.4552676e-06 -2.2647576e-06 5.261227e-07 -0.0065459715 0 19567100 -0.0065459733 -0.0065459733 -1.0461598e-06 -1.4313379e-06 -2.2274009e-06 5.2025951e-07 -0.0065459733 0 19567200 -0.006545975 -0.006545975 -1.0281379e-06 -1.4079312e-06 -2.1908568e-06 5.1437425e-07 -0.006545975 0 19567300 -0.0065459767 -0.0065459767 -1.010555e-06 -1.3850347e-06 -2.1551056e-06 5.084753e-07 -0.0065459767 0 19567400 -0.0065459783 -0.0065459783 -9.9339789e-07 -1.3626358e-06 -2.1201283e-06 5.0257038e-07 -0.0065459783 0 19567500 -0.0065459799 -0.0065459799 -9.7665389e-07 -1.3407223e-06 -2.085906e-06 4.9666667e-07 -0.0065459799 0 19567600 -0.0065459815 -0.0065459815 -9.6031079e-07 -1.3192824e-06 -2.0524207e-06 4.9077076e-07 -0.0065459815 0 19567700 -0.0065459831 -0.0065459831 -9.4435677e-07 -1.2983045e-06 -2.0196545e-06 4.8488872e-07 -0.0065459831 0 19567800 -0.0065459846 -0.0065459846 -9.2878043e-07 -1.2777772e-06 -1.9875902e-06 4.7902615e-07 -0.0065459846 0 19567900 -0.0065459862 -0.0065459862 -9.1357079e-07 -1.2576897e-06 -1.9562108e-06 4.7318817e-07 -0.0065459862 0 19568000 -0.0065459876 -0.0065459876 -8.9871716e-07 -1.2380311e-06 -1.9254999e-06 4.6737955e-07 -0.0065459876 0 19568100 -0.0065459891 -0.0065459891 -8.8420931e-07 -1.218791e-06 -1.8954415e-06 4.6160457e-07 -0.0065459891 0 19568200 -0.0065459905 -0.0065459905 -8.7003731e-07 -1.1999594e-06 -1.8660198e-06 4.5586717e-07 -0.0065459905 0 19568300 -0.006545992 -0.006545992 -8.5619157e-07 -1.1815261e-06 -1.8372195e-06 4.5017095e-07 -0.006545992 0 19568400 -0.0065459933 -0.0065459933 -8.4266283e-07 -1.1634817e-06 -1.8090259e-06 4.4451919e-07 -0.0065459933 0 19568500 -0.0065459947 -0.0065459947 -8.2944212e-07 -1.1458167e-06 -1.7814244e-06 4.3891481e-07 -0.0065459947 0 19568600 -0.0065459961 -0.0065459961 -8.1652078e-07 -1.128522e-06 -1.7544009e-06 4.333605e-07 -0.0065459961 0 19568700 -0.0065459974 -0.0065459974 -8.0389043e-07 -1.1115886e-06 -1.7279414e-06 4.2785868e-07 -0.0065459974 0 19568800 -0.0065459987 -0.0065459987 -7.9154297e-07 -1.0950077e-06 -1.7020327e-06 4.2241148e-07 -0.0065459987 0 19568900 -0.006546 -0.006546 -7.7947054e-07 -1.078771e-06 -1.6766615e-06 4.1702085e-07 -0.006546 0 19569000 -0.0065460012 -0.0065460012 -7.6766559e-07 -1.0628702e-06 -1.651815e-06 4.1168845e-07 -0.0065460012 0 19569100 -0.0065460025 -0.0065460025 -7.5612075e-07 -1.0472971e-06 -1.6274809e-06 4.0641582e-07 -0.0065460025 0 19569200 -0.0065460037 -0.0065460037 -7.4482891e-07 -1.0320441e-06 -1.6036469e-06 4.0120425e-07 -0.0065460037 0 19569300 -0.0065460049 -0.0065460049 -7.3378322e-07 -1.0171034e-06 -1.5803012e-06 3.9605488e-07 -0.0065460049 0 19569400 -0.0065460061 -0.0065460061 -7.2297698e-07 -1.0024675e-06 -1.5574321e-06 3.9096868e-07 -0.0065460061 0 19569500 -0.0065460072 -0.0065460072 -7.1240378e-07 -9.8812929e-07 -1.5350285e-06 3.8594646e-07 -0.0065460072 0 19569600 -0.0065460084 -0.0065460084 -7.0205734e-07 -9.7408158e-07 -1.5130794e-06 3.8098891e-07 -0.0065460084 0 19569700 -0.0065460095 -0.0065460095 -6.9193162e-07 -9.6031752e-07 -1.4915739e-06 3.7609657e-07 -0.0065460095 0 19569800 -0.0065460106 -0.0065460106 -6.8202076e-07 -9.4683039e-07 -1.4705017e-06 3.7126985e-07 -0.0065460106 0 19569900 -0.0065460117 -0.0065460117 -6.7231906e-07 -9.3361362e-07 -1.4498526e-06 3.6650907e-07 -0.0065460117 0 19570000 -0.0065460128 -0.0065460128 -6.6282103e-07 -9.2066085e-07 -1.4296167e-06 3.6181443e-07 -0.0065460128 0 19570100 -0.0065460139 -0.0065460139 -6.5352134e-07 -9.0796584e-07 -1.4097842e-06 3.5718603e-07 -0.0065460139 0 19570200 -0.006546015 -0.006546015 -6.4441479e-07 -8.9552254e-07 -1.3903457e-06 3.526239e-07 -0.006546015 0 19570300 -0.006546016 -0.006546016 -6.3549637e-07 -8.8332502e-07 -1.3712921e-06 3.4812796e-07 -0.006546016 0 19570400 -0.006546017 -0.006546017 -6.2676121e-07 -8.7136754e-07 -1.3526142e-06 3.4369809e-07 -0.006546017 0 19570500 -0.006546018 -0.006546018 -6.1820461e-07 -8.5964448e-07 -1.3343034e-06 3.3933405e-07 -0.006546018 0 19570600 -0.006546019 -0.006546019 -6.0982199e-07 -8.4815036e-07 -1.3163512e-06 3.3503558e-07 -0.006546019 0 19570700 -0.00654602 -0.00654602 -6.0160889e-07 -8.3687985e-07 -1.2987491e-06 3.3080234e-07 -0.00654602 0 19570800 -0.006546021 -0.006546021 -5.9356101e-07 -8.2582776e-07 -1.2814892e-06 3.2663393e-07 -0.006546021 0 19570900 -0.006546022 -0.006546022 -5.8567417e-07 -8.14989e-07 -1.2645634e-06 3.2252992e-07 -0.006546022 0 19571000 -0.0065460229 -0.0065460229 -5.7794431e-07 -8.0435864e-07 -1.2479641e-06 3.1848983e-07 -0.0065460229 0 19571100 -0.0065460238 -0.0065460238 -5.7036751e-07 -7.9393188e-07 -1.2316838e-06 3.1451313e-07 -0.0065460238 0 19571200 -0.0065460248 -0.0065460248 -5.629399e-07 -7.8370399e-07 -1.215715e-06 3.1059926e-07 -0.0065460248 0 19571259 -0.0065460253 -0.0065460253 -5.5862611e-07 -7.7776097e-07 -1.2064367e-06 3.0831931e-07 -0.0065460253 0 Loop time of 43.9001 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654572145355 -0.00654602530561 -0.00654602531473 Force two-norm initial, final = 4.1375e-05 3.02039e-06 Force max component initial, final = 3.98324e-05 7.30215e-07 Final line search alpha, max atom move = 1 7.30215e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0105 | 1.0105 | 1.0105 | 0.0 | 2.30 Output | 0.0034127 | 0.0034127 | 0.0034127 | 0.0 | 0.01 Modify | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.10 Other | | 3.344 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19571259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19571259 -0.0065493185 -0.0065493185 -0.004739646 0.0023590729 -0.00056077238 -0.016017238 -0.0065493185 0 19571300 -0.0065493343 -0.0065493343 -1.7790289e-05 0.00036163081 8.2160133e-05 -0.00049716181 -0.0065493343 0 19571400 -0.0065493456 -0.0065493456 -3.861849e-06 -2.6996863e-06 -7.6415153e-06 -1.2443455e-06 -0.0065493456 0 19571500 -0.0065493565 -0.0065493565 -3.757806e-06 -3.1376765e-06 -7.2130943e-06 -9.2264722e-07 -0.0065493565 0 19571600 -0.0065493669 -0.0065493669 -3.6579019e-06 -3.0733836e-06 -7.0689193e-06 -8.314027e-07 -0.0065493669 0 19571700 -0.006549377 -0.006549377 -3.5615637e-06 -3.0096251e-06 -6.9290204e-06 -7.4604559e-07 -0.006549377 0 19571800 -0.0065493867 -0.0065493867 -3.4686374e-06 -2.9474932e-06 -6.7922957e-06 -6.6612328e-07 -0.0065493867 0 19571900 -0.0065493961 -0.0065493961 -3.378977e-06 -2.8869422e-06 -6.658668e-06 -5.9132093e-07 -0.0065493961 0 19572000 -0.0065494051 -0.0065494051 -3.2924436e-06 -2.8279249e-06 -6.5280644e-06 -5.2134155e-07 -0.0065494051 0 19572100 -0.0065494139 -0.0065494139 -3.2089051e-06 -2.770396e-06 -6.4004143e-06 -4.5590495e-07 -0.0065494139 0 19572200 -0.0065494223 -0.0065494223 -3.1282358e-06 -2.7143119e-06 -6.2756486e-06 -3.9474673e-07 -0.0065494223 0 19572300 -0.0065494304 -0.0065494304 -3.050316e-06 -2.6596305e-06 -6.1537e-06 -3.3761744e-07 -0.0065494304 0 19572400 -0.0065494383 -0.0065494383 -2.9750318e-06 -2.6063111e-06 -6.0345027e-06 -2.8428164e-07 -0.0065494383 0 19572500 -0.0065494459 -0.0065494459 -2.9022748e-06 -2.5543146e-06 -5.9179926e-06 -2.3451728e-07 -0.0065494459 0 19572600 -0.0065494533 -0.0065494533 -2.8319417e-06 -2.5036032e-06 -5.8041071e-06 -1.8811481e-07 -0.0065494533 0 19572700 -0.0065494604 -0.0065494604 -2.763934e-06 -2.4541403e-06 -5.6927851e-06 -1.448765e-07 -0.0065494604 0 19572800 -0.0065494673 -0.0065494673 -2.6981578e-06 -2.4058908e-06 -5.583967e-06 -1.046158e-07 -0.0065494673 0 19572900 -0.006549474 -0.006549474 -2.6345238e-06 -2.3588204e-06 -5.4775945e-06 -6.7156692e-08 -0.006549474 0 19573000 -0.0065494804 -0.0065494804 -2.5729467e-06 -2.3128964e-06 -5.3736107e-06 -3.2333169e-08 -0.0065494804 0 19573100 -0.0065494867 -0.0065494867 -2.5133452e-06 -2.2680867e-06 -5.2719602e-06 1.1442353e-11 -0.0065494867 0 19573200 -0.0065494928 -0.0065494928 -2.4556415e-06 -2.2243607e-06 -5.1725886e-06 3.0024944e-08 -0.0065494928 0 19573300 -0.0065494987 -0.0065494987 -2.3997616e-06 -2.1816886e-06 -5.0754431e-06 5.7846729e-08 -0.0065494987 0 19573400 -0.0065495044 -0.0065495044 -2.3456349e-06 -2.1400414e-06 -4.9804718e-06 8.3608313e-08 -0.0065495044 0 19573500 -0.0065495099 -0.0065495099 -2.2931939e-06 -2.0993912e-06 -4.8876242e-06 1.0743375e-07 -0.0065495099 0 19573600 -0.0065495153 -0.0065495153 -2.2423739e-06 -2.059711e-06 -4.7968508e-06 1.2944007e-07 -0.0065495153 0 19573700 -0.0065495206 -0.0065495206 -2.1931136e-06 -2.0209746e-06 -4.7081036e-06 1.4973757e-07 -0.0065495206 0 19573800 -0.0065495257 -0.0065495257 -2.1453539e-06 -1.9831567e-06 -4.6213353e-06 1.6843037e-07 -0.0065495257 0 19573900 -0.0065495306 -0.0065495306 -2.0990386e-06 -1.9462325e-06 -4.5364999e-06 1.8561663e-07 -0.0065495306 0 19574000 -0.0065495354 -0.0065495354 -2.0541139e-06 -1.9101783e-06 -4.4535523e-06 2.0138888e-07 -0.0065495354 0 19574100 -0.0065495401 -0.0065495401 -2.0105284e-06 -1.8749709e-06 -4.3724487e-06 2.1583441e-07 -0.0065495401 0 19574200 -0.0065495447 -0.0065495447 -1.9682329e-06 -1.840588e-06 -4.2931461e-06 2.290355e-07 -0.0065495447 0 19574300 -0.0065495491 -0.0065495491 -1.9271802e-06 -1.8070076e-06 -4.2156026e-06 2.4106971e-07 -0.0065495491 0 19574400 -0.0065495534 -0.0065495534 -1.8873253e-06 -1.7742089e-06 -4.1397771e-06 2.5201019e-07 -0.0065495534 0 19574500 -0.0065495577 -0.0065495577 -1.848625e-06 -1.7421712e-06 -4.0656296e-06 2.6192587e-07 -0.0065495577 0 19574600 -0.0065495618 -0.0065495618 -1.8110379e-06 -1.7108746e-06 -3.9931209e-06 2.708817e-07 -0.0065495618 0 19574700 -0.0065495658 -0.0065495658 -1.7745246e-06 -1.6803e-06 -3.9222129e-06 2.7893892e-07 -0.0065495658 0 19574800 -0.0065495697 -0.0065495697 -1.7390471e-06 -1.6504284e-06 -3.8528682e-06 2.8615522e-07 -0.0065495697 0 19574900 -0.0065495735 -0.0065495735 -1.704569e-06 -1.6212418e-06 -3.7850502e-06 2.9258495e-07 -0.0065495735 0 19575000 -0.0065495772 -0.0065495772 -1.6710555e-06 -1.5927225e-06 -3.7187234e-06 2.9827933e-07 -0.0065495772 0 19575100 -0.0065495809 -0.0065495809 -1.6384732e-06 -1.5648533e-06 -3.6538529e-06 3.0328657e-07 -0.0065495809 0 19575200 -0.0065495844 -0.0065495844 -1.60679e-06 -1.5376174e-06 -3.5904047e-06 3.0765215e-07 -0.0065495844 0 19575300 -0.0065495879 -0.0065495879 -1.5759752e-06 -1.5109988e-06 -3.5283455e-06 3.1141881e-07 -0.0065495879 0 19575400 -0.0065495913 -0.0065495913 -1.5459992e-06 -1.4849816e-06 -3.4676428e-06 3.1462686e-07 -0.0065495913 0 19575500 -0.0065495946 -0.0065495946 -1.5168338e-06 -1.4595506e-06 -3.4082651e-06 3.1731421e-07 -0.0065495946 0 19575600 -0.0065495979 -0.0065495979 -1.4884518e-06 -1.4346908e-06 -3.3501812e-06 3.1951654e-07 -0.0065495979 0 19575700 -0.006549601 -0.006549601 -1.4608271e-06 -1.4103877e-06 -3.2933609e-06 3.2126746e-07 -0.006549601 0 19575800 -0.0065496042 -0.0065496042 -1.4339345e-06 -1.3866274e-06 -3.2377747e-06 3.2259857e-07 -0.0065496042 0 19575900 -0.0065496072 -0.0065496072 -1.40775e-06 -1.3633961e-06 -3.1833936e-06 3.2353961e-07 -0.0065496072 0 19576000 -0.0065496102 -0.0065496102 -1.3822505e-06 -1.3406806e-06 -3.1301895e-06 3.2411853e-07 -0.0065496102 0 19576100 -0.0065496131 -0.0065496131 -1.3574136e-06 -1.3184678e-06 -3.0781348e-06 3.2436165e-07 -0.0065496131 0 19576200 -0.006549616 -0.006549616 -1.333218e-06 -1.2967451e-06 -3.0272026e-06 3.2429366e-07 -0.006549616 0 19576300 -0.0065496188 -0.0065496188 -1.3096431e-06 -1.2755005e-06 -2.9773668e-06 3.2393784e-07 -0.0065496188 0 19576400 -0.0065496215 -0.0065496215 -1.2866691e-06 -1.2547218e-06 -2.9286015e-06 3.23316e-07 -0.0065496215 0 19576500 -0.0065496242 -0.0065496242 -1.2642769e-06 -1.2343976e-06 -2.8808817e-06 3.2244865e-07 -0.0065496242 0 19576600 -0.0065496269 -0.0065496269 -1.2424482e-06 -1.2145165e-06 -2.8341831e-06 3.2135508e-07 -0.0065496269 0 19576700 -0.0065496295 -0.0065496295 -1.2211653e-06 -1.1950677e-06 -2.7884816e-06 3.2005336e-07 -0.0065496295 0 19576800 -0.006549632 -0.006549632 -1.2004112e-06 -1.1760403e-06 -2.743754e-06 3.1856049e-07 -0.006549632 0 19576900 -0.0065496345 -0.0065496345 -1.1801697e-06 -1.157424e-06 -2.6999775e-06 3.1689238e-07 -0.0065496345 0 19577000 -0.006549637 -0.006549637 -1.1604248e-06 -1.1392086e-06 -2.6571298e-06 3.15064e-07 -0.006549637 0 19577100 -0.0065496394 -0.0065496394 -1.1411614e-06 -1.1213844e-06 -2.6151892e-06 3.1308937e-07 -0.0065496394 0 19577200 -0.0065496418 -0.0065496418 -1.1223649e-06 -1.1039417e-06 -2.5741346e-06 3.1098161e-07 -0.0065496418 0 19577300 -0.0065496441 -0.0065496441 -1.1040211e-06 -1.0868712e-06 -2.5339452e-06 3.0875304e-07 -0.0065496441 0 19577400 -0.0065496464 -0.0065496464 -1.0861165e-06 -1.0701638e-06 -2.4946008e-06 3.0641519e-07 -0.0065496464 0 19577500 -0.0065496486 -0.0065496486 -1.0686378e-06 -1.0538107e-06 -2.4560817e-06 3.0397884e-07 -0.0065496486 0 19577600 -0.0065496509 -0.0065496509 -1.0515725e-06 -1.0378031e-06 -2.4183686e-06 3.0145412e-07 -0.0065496509 0 19577700 -0.006549653 -0.006549653 -1.0349083e-06 -1.0221328e-06 -2.3814427e-06 2.9885049e-07 -0.006549653 0 19577800 -0.0065496552 -0.0065496552 -1.0186335e-06 -1.0067916e-06 -2.3452857e-06 2.9617675e-07 -0.0065496552 0 19577900 -0.0065496573 -0.0065496573 -1.0027366e-06 -9.9177145e-07 -2.3098796e-06 2.9344117e-07 -0.0065496573 0 19578000 -0.0065496594 -0.0065496594 -9.8720671e-07 -9.7706464e-07 -2.2752069e-06 2.9065147e-07 -0.0065496594 0 19578100 -0.0065496614 -0.0065496614 -9.7203317e-07 -9.6266364e-07 -2.2412507e-06 2.8781482e-07 -0.0065496614 0 19578200 -0.0065496634 -0.0065496634 -9.5720574e-07 -9.4856107e-07 -2.2079941e-06 2.8493797e-07 -0.0065496634 0 19578300 -0.0065496654 -0.0065496654 -9.4271456e-07 -9.3474978e-07 -2.175421e-06 2.8202713e-07 -0.0065496654 0 19578400 -0.0065496673 -0.0065496673 -9.2855003e-07 -9.2122278e-07 -2.1435155e-06 2.7908816e-07 -0.0065496673 0 19578500 -0.0065496692 -0.0065496692 -9.1470293e-07 -9.0797327e-07 -2.112262e-06 2.7612646e-07 -0.0065496692 0 19578600 -0.0065496711 -0.0065496711 -9.0116431e-07 -8.9499462e-07 -2.0816454e-06 2.7314709e-07 -0.0065496711 0 19578700 -0.006549673 -0.006549673 -8.8792557e-07 -8.8228039e-07 -2.051651e-06 2.7015472e-07 -0.006549673 0 19578800 -0.0065496748 -0.0065496748 -8.7497833e-07 -8.698243e-07 -2.0222644e-06 2.671537e-07 -0.0065496748 0 19578900 -0.0065496766 -0.0065496766 -8.6231454e-07 -8.5762019e-07 -1.9934715e-06 2.6414807e-07 -0.0065496766 0 19579000 -0.0065496784 -0.0065496784 -8.4992637e-07 -8.4566213e-07 -1.9652585e-06 2.6114155e-07 -0.0065496784 0 19579100 -0.0065496802 -0.0065496802 -8.3780627e-07 -8.3394427e-07 -1.9376122e-06 2.581376e-07 -0.0065496802 0 19579200 -0.0065496819 -0.0065496819 -8.2594695e-07 -8.2246096e-07 -1.9105193e-06 2.5513942e-07 -0.0065496819 0 19579300 -0.0065496836 -0.0065496836 -8.143413e-07 -8.1120667e-07 -1.8839672e-06 2.5214994e-07 -0.0065496836 0 19579400 -0.0065496853 -0.0065496853 -8.0298249e-07 -8.0017602e-07 -1.8579433e-06 2.4917189e-07 -0.0065496853 0 19579500 -0.006549687 -0.006549687 -7.918639e-07 -7.8936377e-07 -1.8324357e-06 2.4620774e-07 -0.006549687 0 19579600 -0.0065496886 -0.0065496886 -7.8097908e-07 -7.787648e-07 -1.8074322e-06 2.4325982e-07 -0.0065496886 0 19579700 -0.0065496903 -0.0065496903 -7.7032183e-07 -7.6837412e-07 -1.7829216e-06 2.4033019e-07 -0.0065496903 0 19579800 -0.0065496919 -0.0065496919 -7.5988613e-07 -7.5818688e-07 -1.7588923e-06 2.3742078e-07 -0.0065496919 0 19579900 -0.0065496934 -0.0065496934 -7.4966614e-07 -7.4819835e-07 -1.7353334e-06 2.3453334e-07 -0.0065496934 0 19580000 -0.006549695 -0.006549695 -7.3965621e-07 -7.3840391e-07 -1.7122342e-06 2.3166948e-07 -0.006549695 0 19580100 -0.0065496965 -0.0065496965 -7.2985085e-07 -7.2879907e-07 -1.6895841e-06 2.2883063e-07 -0.0065496965 0 19580200 -0.006549698 -0.006549698 -7.2024475e-07 -7.1937943e-07 -1.6673729e-06 2.260181e-07 -0.006549698 0 19580300 -0.0065496995 -0.0065496995 -7.1083277e-07 -7.1014073e-07 -1.6455906e-06 2.2323306e-07 -0.0065496995 0 19580400 -0.006549701 -0.006549701 -7.0160992e-07 -7.0107879e-07 -1.6242275e-06 2.2047657e-07 -0.006549701 0 19580500 -0.0065497025 -0.0065497025 -6.9257135e-07 -6.9218957e-07 -1.603274e-06 2.1774956e-07 -0.0065497025 0 19580600 -0.0065497039 -0.0065497039 -6.8371237e-07 -6.8346909e-07 -1.5827209e-06 2.1505288e-07 -0.0065497039 0 19580700 -0.0065497054 -0.0065497054 -6.7502843e-07 -6.7491349e-07 -1.5625591e-06 2.1238726e-07 -0.0065497054 0 19580800 -0.0065497068 -0.0065497068 -6.6651511e-07 -6.6651901e-07 -1.5427796e-06 2.0975334e-07 -0.0065497068 0 19580900 -0.0065497082 -0.0065497082 -6.5816812e-07 -6.5828198e-07 -1.523374e-06 2.0715167e-07 -0.0065497082 0 19581000 -0.0065497096 -0.0065497096 -6.499833e-07 -6.5019882e-07 -1.5043338e-06 2.0458273e-07 -0.0065497096 0 19581100 -0.0065497109 -0.0065497109 -6.4195663e-07 -6.4226605e-07 -1.4856508e-06 2.0204692e-07 -0.0065497109 0 19581200 -0.0065497123 -0.0065497123 -6.3408417e-07 -6.3448023e-07 -1.4673168e-06 1.9954458e-07 -0.0065497123 0 19581259 -0.0065497131 -0.0065497131 -6.2951021e-07 -6.299542e-07 -1.4566604e-06 1.98084e-07 -0.0065497131 0 Loop time of 43.8508 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654931849471 -0.00654971303788 -0.00654971305119 Force two-norm initial, final = 4.41932e-05 3.64722e-06 Force max component initial, final = 4.23723e-05 8.85877e-07 Final line search alpha, max atom move = 1 8.85877e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0276 | 1.0276 | 1.0276 | 0.0 | 2.34 Output | 0.044201 | 0.044201 | 0.044201 | 0.0 | 0.10 Modify | 0.051579 | 0.051579 | 0.051579 | 0.0 | 0.12 Other | | 3.262 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19581259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19581259 -0.0065532662 -0.0065532662 -0.0050497809 0.0017710675 -0.00046074979 -0.01645966 -0.0065532662 0 19581300 -0.006553283 -0.006553283 -1.8448802e-05 0.00033883967 0.00011393722 -0.00050812329 -0.006553283 0 19581400 -0.0065532959 -0.0065532959 -3.8537895e-06 -1.3557718e-06 -8.1498003e-06 -2.0557963e-06 -0.0065532959 0 19581500 -0.0065533084 -0.0065533084 -3.7508854e-06 -1.7530193e-06 -7.7928683e-06 -1.7067686e-06 -0.0065533084 0 19581600 -0.0065533204 -0.0065533204 -3.6520789e-06 -1.7157208e-06 -7.642874e-06 -1.5976418e-06 -0.0065533204 0 19581700 -0.006553332 -0.006553332 -3.5568301e-06 -1.6785997e-06 -7.4969789e-06 -1.4949118e-06 -0.006553332 0 19581800 -0.0065533433 -0.0065533433 -3.4649845e-06 -1.6425617e-06 -7.3542865e-06 -1.3981052e-06 -0.0065533433 0 19581900 -0.0065533541 -0.0065533541 -3.3763953e-06 -1.6075697e-06 -7.2147221e-06 -1.3068942e-06 -0.0065533541 0 19582000 -0.0065533646 -0.0065533646 -3.2909232e-06 -1.5735856e-06 -7.0782151e-06 -1.2209689e-06 -0.0065533646 0 19582100 -0.0065533747 -0.0065533747 -3.2084355e-06 -1.540573e-06 -6.9446969e-06 -1.1400365e-06 -0.0065533747 0 19582200 -0.0065533845 -0.0065533845 -3.128806e-06 -1.5084974e-06 -6.8141003e-06 -1.0638203e-06 -0.0065533845 0 19582300 -0.006553394 -0.006553394 -3.0519146e-06 -1.4773255e-06 -6.6863597e-06 -9.9205856e-07 -0.006553394 0 19582400 -0.0065534032 -0.0065534032 -2.9776469e-06 -1.4470257e-06 -6.5614111e-06 -9.2450396e-07 -0.0065534032 0 19582500 -0.0065534121 -0.0065534121 -2.905894e-06 -1.4175675e-06 -6.4391918e-06 -8.6092274e-07 -0.0065534121 0 19582600 -0.0065534208 -0.0065534208 -2.8365522e-06 -1.388922e-06 -6.3196408e-06 -8.0109388e-07 -0.0065534208 0 19582700 -0.0065534291 -0.0065534291 -2.7695227e-06 -1.3610612e-06 -6.2026983e-06 -7.4480846e-07 -0.0065534291 0 19582800 -0.0065534373 -0.0065534373 -2.7047112e-06 -1.3339586e-06 -6.088306e-06 -6.91869e-07 -0.0065534373 0 19582900 -0.0065534451 -0.0065534451 -2.642028e-06 -1.3075886e-06 -5.9764066e-06 -6.420888e-07 -0.0065534451 0 19583000 -0.0065534528 -0.0065534528 -2.5813875e-06 -1.2819268e-06 -5.8669445e-06 -5.9529135e-07 -0.0065534528 0 19583100 -0.0065534602 -0.0065534602 -2.5227081e-06 -1.2569496e-06 -5.759865e-06 -5.5130981e-07 -0.0065534602 0 19583200 -0.0065534674 -0.0065534674 -2.465912e-06 -1.2326346e-06 -5.6551149e-06 -5.0998645e-07 -0.0065534674 0 19583300 -0.0065534745 -0.0065534745 -2.4109247e-06 -1.20896e-06 -5.5526419e-06 -4.7117216e-07 -0.0065534745 0 19583400 -0.0065534813 -0.0065534813 -2.3576754e-06 -1.1859052e-06 -5.452395e-06 -4.3472599e-07 -0.0065534813 0 19583500 -0.0065534879 -0.0065534879 -2.3060964e-06 -1.1634502e-06 -5.3543245e-06 -4.0051468e-07 -0.0065534879 0 19583600 -0.0065534944 -0.0065534944 -2.2561232e-06 -1.1415758e-06 -5.2583814e-06 -3.6841227e-07 -0.0065534944 0 19583700 -0.0065535007 -0.0065535007 -2.2076938e-06 -1.1202637e-06 -5.1645181e-06 -3.3829968e-07 -0.0065535007 0 19583800 -0.0065535068 -0.0065535068 -2.1607495e-06 -1.0994962e-06 -5.0726879e-06 -3.1006435e-07 -0.0065535068 0 19583900 -0.0065535128 -0.0065535128 -2.1152337e-06 -1.0792561e-06 -4.9828451e-06 -2.8359988e-07 -0.0065535128 0 19584000 -0.0065535186 -0.0065535186 -2.0710927e-06 -1.0595272e-06 -4.8949452e-06 -2.588057e-07 -0.0065535186 0 19584100 -0.0065535242 -0.0065535242 -2.0282749e-06 -1.0402937e-06 -4.8089444e-06 -2.3558674e-07 -0.0065535242 0 19584200 -0.0065535298 -0.0065535298 -1.9867312e-06 -1.0215404e-06 -4.7248e-06 -2.1385314e-07 -0.0065535298 0 19584300 -0.0065535352 -0.0065535352 -1.9464143e-06 -1.0032526e-06 -4.6424703e-06 -1.9351998e-07 -0.0065535352 0 19584400 -0.0065535404 -0.0065535404 -1.9072793e-06 -9.8541641e-07 -4.5619144e-06 -1.7450699e-07 -0.0065535404 0 19584500 -0.0065535456 -0.0065535456 -1.8692829e-06 -9.6801814e-07 -4.4830923e-06 -1.5673831e-07 -0.0065535456 0 19584600 -0.0065535506 -0.0065535506 -1.832384e-06 -9.5104477e-07 -4.405965e-06 -1.4014222e-07 -0.0065535506 0 19584700 -0.0065535555 -0.0065535555 -1.796543e-06 -9.3448367e-07 -4.3304942e-06 -1.24651e-07 -0.0065535555 0 19584800 -0.0065535603 -0.0065535603 -1.7617219e-06 -9.1832271e-07 -4.2566425e-06 -1.1020061e-07 -0.0065535603 0 19584900 -0.006553565 -0.006553565 -1.7278847e-06 -9.0255012e-07 -4.1843734e-06 -9.6730533e-08 -0.006553565 0 19585000 -0.0065535696 -0.0065535696 -1.6949964e-06 -8.8715464e-07 -4.113651e-06 -8.4183631e-08 -0.0065535696 0 19585100 -0.0065535741 -0.0065535741 -1.6630239e-06 -8.721253e-07 -4.0444405e-06 -7.2505866e-08 -0.0065535741 0 19585200 -0.0065535784 -0.0065535784 -1.6319351e-06 -8.5745158e-07 -3.9767076e-06 -6.1646245e-08 -0.0065535784 0 19585300 -0.0065535827 -0.0065535827 -1.6016995e-06 -8.4312329e-07 -3.9104188e-06 -5.1556523e-08 -0.0065535827 0 19585400 -0.006553587 -0.006553587 -1.5722878e-06 -8.2913061e-07 -3.8455415e-06 -4.219119e-08 -0.006553587 0 19585500 -0.0065535911 -0.0065535911 -1.5436716e-06 -8.1546401e-07 -3.7820436e-06 -3.3507212e-08 -0.0065535911 0 19585600 -0.0065535951 -0.0065535951 -1.5158241e-06 -8.0211433e-07 -3.719894e-06 -2.5463952e-08 -0.0065535951 0 19585700 -0.0065535991 -0.0065535991 -1.4887192e-06 -7.8907268e-07 -3.6590619e-06 -1.8023088e-08 -0.0065535991 0 19585800 -0.006553603 -0.006553603 -1.4623321e-06 -7.7633046e-07 -3.5995176e-06 -1.1148318e-08 -0.006553603 0 19585900 -0.0065536068 -0.0065536068 -1.4366389e-06 -7.638794e-07 -3.5412318e-06 -4.8054699e-09 -0.0065536068 0 19586000 -0.0065536105 -0.0065536105 -1.4116165e-06 -7.5171143e-07 -3.4841759e-06 1.0377702e-09 -0.0065536105 0 19586100 -0.0065536142 -0.0065536142 -1.3872429e-06 -7.3981882e-07 -3.4283219e-06 6.4119067e-09 -0.0065536142 0 19586200 -0.0065536178 -0.0065536178 -1.363497e-06 -7.2819402e-07 -3.3736426e-06 1.1345744e-08 -0.0065536178 0 19586300 -0.0065536213 -0.0065536213 -1.3403582e-06 -7.1682975e-07 -3.3201113e-06 1.5866443e-08 -0.0065536213 0 19586400 -0.0065536248 -0.0065536248 -1.3178071e-06 -7.0571898e-07 -3.2677018e-06 1.999966e-08 -0.0065536248 0 19586500 -0.0065536282 -0.0065536282 -1.2958247e-06 -6.9485488e-07 -3.2163887e-06 2.3769601e-08 -0.0065536282 0 19586600 -0.0065536315 -0.0065536315 -1.2743929e-06 -6.8423083e-07 -3.1661471e-06 2.7199104e-08 -0.0065536315 0 19586700 -0.0065536348 -0.0065536348 -1.2534944e-06 -6.7384045e-07 -3.1169524e-06 3.0309716e-08 -0.0065536348 0 19586800 -0.0065536381 -0.0065536381 -1.2331122e-06 -6.636775e-07 -3.068781e-06 3.3121791e-08 -0.0065536381 0 19586900 -0.0065536412 -0.0065536412 -1.2132304e-06 -6.5373599e-07 -3.0216096e-06 3.5654461e-08 -0.0065536412 0 19587000 -0.0065536444 -0.0065536444 -1.1938332e-06 -6.4401009e-07 -2.9754153e-06 3.7925833e-08 -0.0065536444 0 19587100 -0.0065536474 -0.0065536474 -1.1749058e-06 -6.3449415e-07 -2.930176e-06 3.9952941e-08 -0.0065536474 0 19587200 -0.0065536505 -0.0065536505 -1.1564336e-06 -6.2518269e-07 -2.88587e-06 4.1751876e-08 -0.0065536505 0 19587300 -0.0065536535 -0.0065536535 -1.1384029e-06 -6.1607039e-07 -2.842476e-06 4.3337765e-08 -0.0065536535 0 19587400 -0.0065536564 -0.0065536564 -1.1208002e-06 -6.071521e-07 -2.7999733e-06 4.4724901e-08 -0.0065536564 0 19587500 -0.0065536593 -0.0065536593 -1.1036126e-06 -5.9842283e-07 -2.7583416e-06 4.5926738e-08 -0.0065536593 0 19587600 -0.0065536621 -0.0065536621 -1.0868276e-06 -5.8987771e-07 -2.717561e-06 4.6955948e-08 -0.0065536621 0 19587700 -0.0065536649 -0.0065536649 -1.0704333e-06 -5.8151206e-07 -2.6776124e-06 4.7824478e-08 -0.0065536649 0 19587800 -0.0065536677 -0.0065536677 -1.0544181e-06 -5.7332128e-07 -2.6384767e-06 4.8543555e-08 -0.0065536677 0 19587900 -0.0065536704 -0.0065536704 -1.0387709e-06 -5.6530097e-07 -2.6001354e-06 4.9123773e-08 -0.0065536704 0 19588000 -0.0065536731 -0.0065536731 -1.0234808e-06 -5.5744679e-07 -2.5625706e-06 4.9575093e-08 -0.0065536731 0 19588100 -0.0065536757 -0.0065536757 -1.0085374e-06 -5.4975458e-07 -2.5257646e-06 4.9906896e-08 -0.0065536757 0 19588200 -0.0065536783 -0.0065536783 -9.9393083e-07 -5.4222028e-07 -2.4897002e-06 5.0127999e-08 -0.0065536783 0 19588300 -0.0065536809 -0.0065536809 -9.7965126e-07 -5.3483993e-07 -2.4543606e-06 5.0246702e-08 -0.0065536809 0 19588400 -0.0065536834 -0.0065536834 -9.6568938e-07 -5.2760972e-07 -2.4197292e-06 5.0270806e-08 -0.0065536834 0 19588500 -0.0065536859 -0.0065536859 -9.5203617e-07 -5.2052592e-07 -2.3857902e-06 5.0207625e-08 -0.0065536859 0 19588600 -0.0065536884 -0.0065536884 -9.3868287e-07 -5.135849e-07 -2.3525278e-06 5.0064093e-08 -0.0065536884 0 19588700 -0.0065536908 -0.0065536908 -9.2562106e-07 -5.0678317e-07 -2.3199266e-06 4.984665e-08 -0.0065536908 0 19588800 -0.0065536932 -0.0065536932 -9.1284259e-07 -5.0011732e-07 -2.2879718e-06 4.9561388e-08 -0.0065536932 0 19588900 -0.0065536956 -0.0065536956 -9.0033959e-07 -4.93584e-07 -2.2566488e-06 4.921401e-08 -0.0065536956 0 19589000 -0.0065536979 -0.0065536979 -8.8810442e-07 -4.8718e-07 -2.2259431e-06 4.880988e-08 -0.0065536979 0 19589100 -0.0065537002 -0.0065537002 -8.7612973e-07 -4.8090219e-07 -2.195841e-06 4.8354021e-08 -0.0065537002 0 19589200 -0.0065537025 -0.0065537025 -8.644084e-07 -4.7474751e-07 -2.1663288e-06 4.7851144e-08 -0.0065537025 0 19589300 -0.0065537048 -0.0065537048 -8.5293352e-07 -4.6871298e-07 -2.1373932e-06 4.7305672e-08 -0.0065537048 0 19589400 -0.006553707 -0.006553707 -8.4169844e-07 -4.6279576e-07 -2.1090213e-06 4.672173e-08 -0.006553707 0 19589500 -0.0065537092 -0.0065537092 -8.3069669e-07 -4.56993e-07 -2.0812003e-06 4.610321e-08 -0.0065537092 0 19589600 -0.0065537114 -0.0065537114 -8.1992204e-07 -4.5130198e-07 -2.0539179e-06 4.545371e-08 -0.0065537114 0 19589700 -0.0065537135 -0.0065537135 -8.0936844e-07 -4.4572006e-07 -2.0271619e-06 4.4776658e-08 -0.0065537135 0 19589800 -0.0065537156 -0.0065537156 -7.9903003e-07 -4.4024464e-07 -2.0009207e-06 4.4075193e-08 -0.0065537156 0 19589900 -0.0065537177 -0.0065537177 -7.8890115e-07 -4.3487322e-07 -1.9751825e-06 4.3352299e-08 -0.0065537177 0 19590000 -0.0065537198 -0.0065537198 -7.7897629e-07 -4.2960334e-07 -1.9499363e-06 4.2610743e-08 -0.0065537198 0 19590100 -0.0065537218 -0.0065537218 -7.6925016e-07 -4.2443264e-07 -1.9251709e-06 4.1853094e-08 -0.0065537218 0 19590200 -0.0065537238 -0.0065537238 -7.5971758e-07 -4.1935878e-07 -1.9008757e-06 4.1081758e-08 -0.0065537238 0 19590300 -0.0065537258 -0.0065537258 -7.5037357e-07 -4.1437951e-07 -1.8770402e-06 4.0298996e-08 -0.0065537258 0 19590400 -0.0065537278 -0.0065537278 -7.4121327e-07 -4.0949264e-07 -1.8536541e-06 3.950688e-08 -0.0065537278 0 19590500 -0.0065537298 -0.0065537298 -7.3223202e-07 -4.0469603e-07 -1.8307074e-06 3.8707347e-08 -0.0065537298 0 19590600 -0.0065537317 -0.0065537317 -7.2342524e-07 -3.999876e-07 -1.8081903e-06 3.7902226e-08 -0.0065537317 0 19590700 -0.0065537336 -0.0065537336 -7.1478854e-07 -3.9536532e-07 -1.7860935e-06 3.709316e-08 -0.0065537336 0 19590800 -0.0065537355 -0.0065537355 -7.0631762e-07 -3.9082721e-07 -1.7644074e-06 3.628173e-08 -0.0065537355 0 19590900 -0.0065537374 -0.0065537374 -6.9800835e-07 -3.8637136e-07 -1.743123e-06 3.5469363e-08 -0.0065537374 0 19591000 -0.0065537392 -0.0065537392 -6.8985669e-07 -3.819959e-07 -1.7222316e-06 3.4657389e-08 -0.0065537392 0 19591100 -0.0065537411 -0.0065537411 -6.8185874e-07 -3.7769899e-07 -1.7017243e-06 3.3847038e-08 -0.0065537411 0 19591200 -0.0065537429 -0.0065537429 -6.7401071e-07 -3.7347886e-07 -1.6815927e-06 3.3039439e-08 -0.0065537429 0 19591259 -0.0065537439 -0.0065537439 -6.6944919e-07 -3.7102429e-07 -1.6698879e-06 3.2564678e-08 -0.0065537439 0 Loop time of 43.6448 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655326615756 -0.00655374391788 -0.0065537439358 Force two-norm initial, final = 4.52848e-05 4.23315e-06 Force max component initial, final = 4.35248e-05 1.01785e-06 Final line search alpha, max atom move = 1 1.01785e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2397 | 1.2397 | 1.2397 | 0.0 | 2.84 Output | 0.0034008 | 0.0034008 | 0.0034008 | 0.0 | 0.01 Modify | 0.088345 | 0.088345 | 0.088345 | 0.0 | 0.20 Other | | 2.829 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19591259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19591259 -0.006557248 -0.006557248 -0.004909321 0.0014463911 -0.00026036615 -0.015913988 -0.006557248 0 19591300 -0.0065572641 -0.0065572641 -1.7518091e-05 0.00031247107 0.00012903923 -0.00049406457 -0.0065572641 0 19591400 -0.0065572775 -0.0065572775 -3.5335783e-06 1.904501e-07 -8.2215767e-06 -2.5696082e-06 -0.0065572775 0 19591500 -0.0065572904 -0.0065572904 -3.440446e-06 -1.80094e-07 -7.9207471e-06 -2.2204969e-06 -0.0065572904 0 19591600 -0.0065573029 -0.0065573029 -3.351027e-06 -1.7194117e-07 -7.7723798e-06 -2.1087601e-06 -0.0065573029 0 19591700 -0.0065573149 -0.0065573149 -3.2648579e-06 -1.6353019e-07 -7.6278695e-06 -2.003174e-06 -0.0065573149 0 19591800 -0.0065573266 -0.0065573266 -3.1817963e-06 -1.5562685e-07 -7.4864748e-06 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-4.0108961e-08 -1.9045985e-06 -1.6735196e-07 -0.0065577596 0 19600800 -0.0065577619 -0.0065577619 -6.9628265e-07 -4.0043225e-08 -1.8824275e-06 -1.6637727e-07 -0.0065577619 0 19600900 -0.0065577642 -0.0065577642 -6.8868887e-07 -3.9976084e-08 -1.8606603e-06 -1.6543025e-07 -0.0065577642 0 19601000 -0.0065577664 -0.0065577664 -6.812349e-07 -3.9907502e-08 -1.8392881e-06 -1.645091e-07 -0.0065577664 0 19601100 -0.0065577687 -0.0065577687 -6.7391731e-07 -3.9837439e-08 -1.8183024e-06 -1.636121e-07 -0.0065577687 0 19601200 -0.0065577709 -0.0065577709 -6.6673274e-07 -3.9765867e-08 -1.7976947e-06 -1.6273768e-07 -0.0065577709 0 19601259 -0.0065577722 -0.0065577722 -6.6255492e-07 -3.9722932e-08 -1.7857101e-06 -1.622317e-07 -0.0065577722 0 Loop time of 43.5775 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655724795276 -0.00655777214349 -0.00655777216535 Force two-norm initial, final = 4.38324e-05 4.67497e-06 Force max component initial, final = 4.20637e-05 1.10468e-06 Final line search alpha, max atom move = 1 1.10468e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.127 | 39.127 | 39.127 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1462 | 1.1462 | 1.1462 | 0.0 | 2.63 Output | 0.023827 | 0.023827 | 0.023827 | 0.0 | 0.05 Modify | 0.063903 | 0.063903 | 0.063903 | 0.0 | 0.15 Other | | 3.217 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19601259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19601259 -0.0065609714 -0.0065609714 -0.004421122 0.00091021929 6.280928e-05 -0.014236395 -0.0065609714 0 19601300 -0.0065609849 -0.0065609849 -1.5323088e-05 0.00025296395 0.00014442 -0.00044335322 -0.0065609849 0 19601400 -0.006560997 -0.006560997 -2.9169298e-06 1.4468492e-06 -7.6065298e-06 -2.5911088e-06 -0.006560997 0 19601500 -0.0065610087 -0.0065610087 -2.8419063e-06 1.1639994e-06 -7.4093951e-06 -2.2803231e-06 -0.0065610087 0 19601600 -0.0065610201 -0.0065610201 -2.7698561e-06 1.1472725e-06 -7.2727525e-06 -2.1840883e-06 -0.0065610201 0 19601700 -0.0065610312 -0.0065610312 -2.7004471e-06 1.1310656e-06 -7.1394559e-06 -2.0929509e-06 -0.0065610312 0 19601800 -0.0065610419 -0.0065610419 -2.6335624e-06 1.1148872e-06 -7.009042e-06 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-0.0065614717 -6.3316079e-07 2.8012709e-07 -1.8372907e-06 -3.4231878e-07 -0.0065614717 0 19610900 -0.0065614742 -0.0065614742 -6.2689526e-07 2.7651482e-07 -1.8170405e-06 -3.4016013e-07 -0.0065614742 0 19611000 -0.0065614766 -0.0065614766 -6.2074042e-07 2.7297087e-07 -1.7971528e-06 -3.380393e-07 -0.0065614766 0 19611100 -0.0065614791 -0.0065614791 -6.1469354e-07 2.694938e-07 -1.7776198e-06 -3.3595462e-07 -0.0065614791 0 19611200 -0.0065614815 -0.0065614815 -6.0875202e-07 2.6608222e-07 -1.7584338e-06 -3.3390451e-07 -0.0065614815 0 19611259 -0.0065614829 -0.0065614829 -6.0529489e-07 2.6409955e-07 -1.7472737e-06 -3.3271054e-07 -0.0065614829 0 Loop time of 43.6175 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656097137438 -0.00656148286488 -0.00656148288873 Force two-norm initial, final = 3.93033e-05 4.88406e-06 Force max component initial, final = 3.76139e-05 1.12621e-06 Final line search alpha, max atom move = 1 1.12621e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.951 | 38.951 | 38.951 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2806 | 1.2806 | 1.2806 | 0.0 | 2.94 Output | 0.064721 | 0.064721 | 0.064721 | 0.0 | 0.15 Modify | 0.031143 | 0.031143 | 0.031143 | 0.0 | 0.07 Other | | 3.29 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19611259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19611259 -0.0065642969 -0.0065642969 -0.003873474 4.0132904e-05 0.00021877449 -0.011879329 -0.0065642969 0 19611300 -0.0065643065 -0.0065643065 -1.2817608e-05 0.00016947561 0.00015532273 -0.00036325117 -0.0065643065 0 19611400 -0.006564316 -0.006564316 -2.1224882e-06 1.9704583e-06 -6.2459433e-06 -2.0919797e-06 -0.006564316 0 19611500 -0.0065643252 -0.0065643252 -2.0711799e-06 1.8234159e-06 -6.1843124e-06 -1.8526432e-06 -0.0065643252 0 19611600 -0.0065643341 -0.0065643341 -2.0218352e-06 1.7933144e-06 -6.0716384e-06 -1.7871817e-06 -0.0065643341 0 19611700 -0.0065643428 -0.0065643428 -1.9742881e-06 1.7637605e-06 -5.9615082e-06 -1.7251167e-06 -0.0065643428 0 19611800 -0.0065643512 -0.0065643512 -1.928459e-06 1.7346193e-06 -5.8538101e-06 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component initial, final = 3.13749e-05 1.07928e-06 Final line search alpha, max atom move = 1 1.07928e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.653 | 39.653 | 39.653 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7843 | 0.7843 | 0.7843 | 0.0 | 1.80 Output | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.05 Modify | 0.027166 | 0.027166 | 0.027166 | 0.0 | 0.06 Other | | 3.068 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19621259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19621259 -0.0065663874 -0.0065663874 -0.0022462241 -0.00076720092 0.001087215 -0.0070586864 -0.0065663874 0 19621300 -0.0065663919 -0.0065663919 -7.3439007e-06 2.4535201e-05 0.000170331 -0.00021689791 -0.0065663919 0 19621400 -0.0065663974 -0.0065663974 -1.2310119e-06 1.3680155e-06 -3.9217739e-06 -1.1392774e-06 -0.0065663974 0 19621500 -0.0065664028 -0.0065664028 -1.2058231e-06 1.4852653e-06 -4.0868478e-06 -1.0158867e-06 -0.0065664028 0 19621600 -0.006566408 -0.006566408 -1.1814033e-06 1.4594885e-06 -4.0141516e-06 -9.8954666e-07 -0.006566408 0 19621700 -0.0065664132 -0.0065664132 -1.1578295e-06 1.4337103e-06 -3.9426176e-06 -9.6458126e-07 -0.0065664132 0 19621800 -0.0065664182 -0.0065664182 -1.1350652e-06 1.4084245e-06 -3.8727339e-06 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3.8312463e-07 -1.1697478e-06 -4.0082366e-07 -0.006566683 0 19630900 -0.0065666849 -0.0065666849 -3.9300414e-07 3.7913916e-07 -1.1591069e-06 -3.9904469e-07 -0.0065666849 0 19631000 -0.0065666869 -0.0065666869 -3.9023359e-07 3.7522603e-07 -1.148647e-06 -3.9727981e-07 -0.0065666869 0 19631100 -0.0065666888 -0.0065666888 -3.8750303e-07 3.7138362e-07 -1.138364e-06 -3.9552868e-07 -0.0065666888 0 19631200 -0.0065666907 -0.0065666907 -3.8481157e-07 3.6761035e-07 -1.1282541e-06 -3.9379095e-07 -0.0065666907 0 19631259 -0.0065666919 -0.0065666919 -3.8324159e-07 3.6541595e-07 -1.1223689e-06 -3.9277184e-07 -0.0065666919 0 Loop time of 43.7749 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656638741901 -0.00656669186051 -0.00656669187971 Force two-norm initial, final = 2.0393e-05 4.3815e-06 Force max component initial, final = 1.86371e-05 9.15374e-07 Final line search alpha, max atom move = 1 9.15374e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1633 | 1.1633 | 1.1633 | 0.0 | 2.66 Output | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.05 Modify | 0.072026 | 0.072026 | 0.072026 | 0.0 | 0.16 Other | | 3.034 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19631259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19631259 -0.0065671417 -0.0065671417 -0.00064221329 -0.0017702693 0.0017329632 -0.0018893337 -0.0065671417 0 19631300 -0.0065671432 -0.0065671432 -2.1712832e-06 -0.00012929 0.00017668136 -5.3905204e-05 -0.0065671432 0 19631400 -0.0065671455 -0.0065671455 -5.1885216e-07 1.0644212e-07 -1.248703e-06 -4.1429559e-07 -0.0065671455 0 19631500 -0.0065671479 -0.0065671479 -5.1306173e-07 5.077939e-07 -1.6475275e-06 -3.9945157e-07 -0.0065671479 0 19631600 -0.0065671502 -0.0065671502 -5.0709083e-07 5.0049406e-07 -1.6245344e-06 -3.9723218e-07 -0.0065671502 0 19631700 -0.0065671525 -0.0065671525 -5.0126886e-07 4.922376e-07 -1.6009714e-06 -3.9507283e-07 -0.0065671525 0 19631800 -0.0065671547 -0.0065671547 -4.9559143e-07 4.8416472e-07 -1.5779432e-06 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-0.0065672559 -3.1466236e-07 2.331613e-07 -8.5256847e-07 -3.2457991e-07 -0.0065672559 0 19637300 -0.0065672575 -0.0065672575 -3.1266258e-07 2.3069541e-07 -8.4514995e-07 -3.2353321e-07 -0.0065672575 0 19637400 -0.0065672591 -0.0065672591 -3.1069109e-07 2.282773e-07 -8.378625e-07 -3.2248805e-07 -0.0065672591 0 19637500 -0.0065672607 -0.0065672607 -3.0874723e-07 2.259058e-07 -8.3070306e-07 -3.2144443e-07 -0.0065672607 0 19637600 -0.0065672623 -0.0065672623 -3.0683038e-07 2.2357983e-07 -8.2366862e-07 -3.2040234e-07 -0.0065672623 0 19637700 -0.0065672638 -0.0065672638 -3.0493993e-07 2.212983e-07 -8.167563e-07 -3.1936179e-07 -0.0065672638 0 19637800 -0.0065672654 -0.0065672654 -3.0307529e-07 2.1906016e-07 -8.0996327e-07 -3.1832277e-07 -0.0065672654 0 19637900 -0.0065672669 -0.0065672669 -3.0123587e-07 2.1686439e-07 -8.0328674e-07 -3.1728528e-07 -0.0065672669 0 19638000 -0.0065672685 -0.0065672685 -2.9942113e-07 2.1470999e-07 -7.9672404e-07 -3.1624935e-07 -0.0065672685 0 19638100 -0.00656727 -0.00656727 -2.9763053e-07 2.1259597e-07 -7.9027255e-07 -3.1521499e-07 -0.00656727 0 19638200 -0.0065672715 -0.0065672715 -2.9586351e-07 2.1052141e-07 -7.8392972e-07 -3.1418223e-07 -0.0065672715 0 19638300 -0.006567273 -0.006567273 -2.941196e-07 2.0848535e-07 -7.7769307e-07 -3.1315109e-07 -0.006567273 0 19638400 -0.0065672746 -0.0065672746 -2.9239828e-07 2.0648692e-07 -7.7156017e-07 -3.121216e-07 -0.0065672746 0 19638500 -0.0065672761 -0.0065672761 -2.9069907e-07 2.0452524e-07 -7.6552866e-07 -3.1109378e-07 -0.0065672761 0 19638600 -0.0065672776 -0.0065672776 -2.8902151e-07 2.0259943e-07 -7.5959627e-07 -3.1006769e-07 -0.0065672776 0 19638700 -0.006567279 -0.006567279 -2.8736513e-07 2.0070868e-07 -7.5376074e-07 -3.0904332e-07 -0.006567279 0 19638800 -0.0065672805 -0.0065672805 -2.8572949e-07 1.9885217e-07 -7.4801988e-07 -3.0802075e-07 -0.0065672805 0 19638900 -0.006567282 -0.006567282 -2.8411415e-07 1.970291e-07 -7.4237157e-07 -3.0699999e-07 -0.006567282 0 19639000 -0.0065672835 -0.0065672835 -2.8251872e-07 1.952387e-07 -7.3681376e-07 -3.0598109e-07 -0.0065672835 0 19639100 -0.0065672849 -0.0065672849 -2.8094277e-07 1.9348022e-07 -7.3134442e-07 -3.0496411e-07 -0.0065672849 0 19639200 -0.0065672864 -0.0065672864 -2.793859e-07 1.9175293e-07 -7.2596157e-07 -3.0394907e-07 -0.0065672864 0 19639300 -0.0065672878 -0.0065672878 -2.7784773e-07 1.9005611e-07 -7.206633e-07 -3.0293599e-07 -0.0065672878 0 19639400 -0.0065672893 -0.0065672893 -2.7632789e-07 1.8838906e-07 -7.1544777e-07 -3.0192497e-07 -0.0065672893 0 19639500 -0.0065672907 -0.0065672907 -2.7482601e-07 1.867511e-07 -7.1031313e-07 -3.00916e-07 -0.0065672907 0 19639600 -0.0065672921 -0.0065672921 -2.7334174e-07 1.8514156e-07 -7.0525761e-07 -2.9990916e-07 -0.0065672921 0 19639700 -0.0065672936 -0.0065672936 -2.7187471e-07 1.8355984e-07 -7.0027949e-07 -2.9890446e-07 -0.0065672936 0 19639800 -0.006567295 -0.006567295 -2.704246e-07 1.8200524e-07 -6.9537707e-07 -2.9790198e-07 -0.006567295 0 19639900 -0.0065672964 -0.0065672964 -2.6899109e-07 1.8047721e-07 -6.9054873e-07 -2.9690173e-07 -0.0065672964 0 19640000 -0.0065672978 -0.0065672978 -2.6757384e-07 1.789751e-07 -6.8579286e-07 -2.9590378e-07 -0.0065672978 0 19640100 -0.0065672992 -0.0065672992 -2.6617256e-07 1.7749836e-07 -6.8110789e-07 -2.9490815e-07 -0.0065672992 0 19640200 -0.0065673006 -0.0065673006 -2.6478693e-07 1.760464e-07 -6.764923e-07 -2.9391489e-07 -0.0065673006 0 19640300 -0.006567302 -0.006567302 -2.6341666e-07 1.746187e-07 -6.7194462e-07 -2.9292406e-07 -0.006567302 0 19640400 -0.0065673034 -0.0065673034 -2.6206145e-07 1.7321469e-07 -6.6746337e-07 -2.9193566e-07 -0.0065673034 0 19640500 -0.0065673047 -0.0065673047 -2.6072103e-07 1.7183385e-07 -6.6304718e-07 -2.9094976e-07 -0.0065673047 0 19640600 -0.0065673061 -0.0065673061 -2.5939513e-07 1.7047566e-07 -6.5869465e-07 -2.899664e-07 -0.0065673061 0 19640700 -0.0065673075 -0.0065673075 -2.5808348e-07 1.6913963e-07 -6.5440445e-07 -2.8898562e-07 -0.0065673075 0 19640800 -0.0065673088 -0.0065673088 -2.5678581e-07 1.6782527e-07 -6.5017527e-07 -2.8800743e-07 -0.0065673088 0 19640900 -0.0065673102 -0.0065673102 -2.5550188e-07 1.665321e-07 -6.4600584e-07 -2.8703191e-07 -0.0065673102 0 19641000 -0.0065673115 -0.0065673115 -2.5423144e-07 1.6525966e-07 -6.418949e-07 -2.8605907e-07 -0.0065673115 0 19641100 -0.0065673129 -0.0065673129 -2.5297424e-07 1.6400749e-07 -6.3784124e-07 -2.8508895e-07 -0.0065673129 0 19641200 -0.0065673142 -0.0065673142 -2.5173004e-07 1.6277516e-07 -6.3384368e-07 -2.8412159e-07 -0.0065673142 0 19641259 -0.006567315 -0.006567315 -2.5100197e-07 1.6205721e-07 -6.3151097e-07 -2.8355215e-07 -0.006567315 0 Loop time of 43.7339 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656714171995 -0.00656731497716 -0.00656731499045 Force two-norm initial, final = 9.55767e-06 3.64545e-06 Force max component initial, final = 4.98751e-06 7.14883e-07 Final line search alpha, max atom move = 1 7.14883e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.755 | 39.755 | 39.755 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95841 | 0.95841 | 0.95841 | 0.0 | 2.19 Output | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 0.01 Modify | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.26 Other | | 2.904 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19641259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19641259 -0.0065664902 -0.0065664902 0.0010412135 -0.0026984162 0.0023344403 0.0034876164 -0.0065664902 0 19641300 -0.0065664921 -0.0065664921 2.9426206e-06 -0.00027868738 0.00017471775 0.00011279749 -0.0065664921 0 19641400 -0.0065664935 -0.0065664935 -7.7293331e-08 -8.5107541e-07 1.1404417e-06 -5.2124633e-07 -0.0065664935 0 19641500 -0.0065664948 -0.0065664948 -7.9338096e-08 -1.8772161e-07 5.2583947e-07 -5.7613215e-07 -0.0065664948 0 19641600 -0.0065664961 -0.0065664961 -8.0819914e-08 -1.801501e-07 5.0091312e-07 -5.6322276e-07 -0.0065664961 0 19641700 -0.0065664974 -0.0065664974 -8.2299667e-08 -1.7451528e-07 4.7836541e-07 -5.5074913e-07 -0.0065664974 0 19641800 -0.0065664987 -0.0065664987 -8.3775395e-08 -1.6907081e-07 4.5650534e-07 -5.3876071e-07 -0.0065664987 0 19641900 -0.0065665 -0.0065665 -8.5244048e-08 -1.6380513e-07 4.353076e-07 -5.2723461e-07 -0.0065665 0 19642000 -0.0065665012 -0.0065665012 -8.6702839e-08 -1.5871167e-07 4.1475219e-07 -5.1614904e-07 -0.0065665012 0 19642100 -0.0065665025 -0.0065665025 -8.8149279e-08 -1.5378413e-07 3.9481965e-07 -5.0548335e-07 -0.0065665025 0 19642200 -0.0065665037 -0.0065665037 -8.9581116e-08 -1.4901651e-07 3.7549117e-07 -4.95218e-07 -0.0065665037 0 19642300 -0.0065665049 -0.0065665049 -9.099634e-08 -1.4440303e-07 3.5674851e-07 -4.853345e-07 -0.0065665049 0 19642400 -0.0065665061 -0.0065665061 -9.2393165e-08 -1.3993815e-07 3.3857395e-07 -4.7581529e-07 -0.0065665061 0 19642500 -0.0065665073 -0.0065665073 -9.3769981e-08 -1.3561656e-07 3.2095036e-07 -4.6664374e-07 -0.0065665073 0 19642600 -0.0065665085 -0.0065665085 -9.5125381e-08 -1.3143316e-07 3.0386112e-07 -4.578041e-07 -0.0065665085 0 19642700 -0.0065665096 -0.0065665096 -9.6458125e-08 -1.2738306e-07 2.8729009e-07 -4.492814e-07 -0.0065665096 0 19642800 -0.0065665108 -0.0065665108 -9.7767122e-08 -1.2346156e-07 2.7122166e-07 -4.4106147e-07 -0.0065665108 0 19642900 -0.0065665119 -0.0065665119 -9.905144e-08 -1.1966414e-07 2.5564066e-07 -4.3313084e-07 -0.0065665119 0 19643000 -0.006566513 -0.006566513 -1.0031028e-07 -1.1598649e-07 2.4053243e-07 -4.2547678e-07 -0.006566513 0 19643100 -0.0065665142 -0.0065665142 -1.0154293e-07 -1.1242441e-07 2.2588272e-07 -4.1808712e-07 -0.0065665142 0 19643200 -0.0065665153 -0.0065665153 -1.0274885e-07 -1.0897393e-07 2.1167774e-07 -4.1095037e-07 -0.0065665153 0 19643300 -0.0065665164 -0.0065665164 -1.0392756e-07 -1.0563119e-07 1.979041e-07 -4.040556e-07 -0.0065665164 0 19643400 -0.0065665175 -0.0065665175 -1.050787e-07 -1.0239251e-07 1.8454882e-07 -3.973924e-07 -0.0065665175 0 19643500 -0.0065665185 -0.0065665185 -1.0620195e-07 -9.9254303e-08 1.7159936e-07 -3.9095091e-07 -0.0065665185 0 19643600 -0.0065665196 -0.0065665196 -1.0729713e-07 -9.6213172e-08 1.5904349e-07 -3.8472172e-07 -0.0065665196 0 19643700 -0.0065665207 -0.0065665207 -1.0836411e-07 -9.3265828e-08 1.4686941e-07 -3.7869592e-07 -0.0065665207 0 19643800 -0.0065665217 -0.0065665217 -1.0940281e-07 -9.0409097e-08 1.3506567e-07 -3.72865e-07 -0.0065665217 0 19643900 -0.0065665228 -0.0065665228 -1.1041322e-07 -8.7639927e-08 1.2362115e-07 -3.6722089e-07 -0.0065665228 0 19644000 -0.0065665238 -0.0065665238 -1.1139539e-07 -8.49554e-08 1.125251e-07 -3.6175588e-07 -0.0065665238 0 19644100 -0.0065665249 -0.0065665249 -1.1234942e-07 -8.2352684e-08 1.0176707e-07 -3.5646264e-07 -0.0065665249 0 19644200 -0.0065665259 -0.0065665259 -1.1327546e-07 -7.9829062e-08 9.1336924e-08 -3.5133423e-07 -0.0065665259 0 19644300 -0.0065665269 -0.0065665269 -1.1417366e-07 -7.7381906e-08 8.1224873e-08 -3.4636396e-07 -0.0065665269 0 19644400 -0.0065665279 -0.0065665279 -1.1504428e-07 -7.5008712e-08 7.1421386e-08 -3.4154552e-07 -0.0065665279 0 19644500 -0.006566529 -0.006566529 -1.1588755e-07 -7.2707032e-08 6.191725e-08 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-3.0051132e-07 -0.0065665378 0 19645500 -0.0065665388 -0.0065665388 -1.2288881e-07 -5.3147849e-08 -1.8498988e-08 -2.9701958e-07 -0.0065665388 0 19645600 -0.0065665397 -0.0065665397 -1.2345427e-07 -5.1495333e-08 -2.524457e-08 -2.9362289e-07 -0.0065665397 0 19645700 -0.0065665407 -0.0065665407 -1.2399693e-07 -4.9891125e-08 -3.1781865e-08 -2.9031779e-07 -0.0065665407 0 19645800 -0.0065665416 -0.0065665416 -1.2451724e-07 -4.8333717e-08 -3.8117058e-08 -2.8710093e-07 -0.0065665416 0 19645900 -0.0065665426 -0.0065665426 -1.2501564e-07 -4.6821631e-08 -4.4256143e-08 -2.8396913e-07 -0.0065665426 0 19646000 -0.0065665435 -0.0065665435 -1.2549256e-07 -4.5353445e-08 -5.0204907e-08 -2.8091934e-07 -0.0065665435 0 19646100 -0.0065665444 -0.0065665444 -1.2594849e-07 -4.3927785e-08 -5.5969007e-08 -2.7794867e-07 -0.0065665444 0 19646200 -0.0065665454 -0.0065665454 -1.2638384e-07 -4.254334e-08 -6.1553888e-08 -2.7505429e-07 -0.0065665454 0 19646300 -0.0065665463 -0.0065665463 -1.2679907e-07 -4.1198815e-08 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19650800 -0.0065665846 -0.0065665846 -1.3094785e-07 -7.5541622e-09 -1.9208582e-07 -1.9320358e-07 -0.0065665846 0 19650900 -0.0065665854 -0.0065665854 -1.3082996e-07 -7.1822236e-09 -1.9320183e-07 -1.9210581e-07 -0.0065665854 0 19651000 -0.0065665862 -0.0065665862 -1.3070668e-07 -6.8201178e-09 -1.9427451e-07 -1.9102541e-07 -0.0065665862 0 19651100 -0.006566587 -0.006566587 -1.3057818e-07 -6.4675667e-09 -1.9530508e-07 -1.899619e-07 -0.006566587 0 19651200 -0.0065665878 -0.0065665878 -1.3044464e-07 -6.1243101e-09 -1.9629476e-07 -1.8891484e-07 -0.0065665878 0 19651259 -0.0065665882 -0.0065665882 -1.3036354e-07 -5.9260258e-09 -1.9685997e-07 -1.8830462e-07 -0.0065665882 0 Loop time of 43.7944 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656649023179 -0.00656658821996 -0.00656658822775 Force two-norm initial, final = 1.36862e-05 2.7908e-06 Force max component initial, final = 9.20609e-06 5.31353e-07 Final line search alpha, max atom move = 1 5.31353e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98371 | 0.98371 | 0.98371 | 0.0 | 2.25 Output | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 0.01 Modify | 0.031235 | 0.031235 | 0.031235 | 0.0 | 0.07 Other | | 3.429 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19651259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19651259 -0.006564639 -0.006564639 0.0025306677 -0.0034024602 0.0027786727 0.0082157905 -0.006564639 0 19651300 -0.0065646441 -0.0065646441 7.3646155e-06 -0.00039646039 0.00016345854 0.0002550957 -0.0065646441 0 19651400 -0.0065646468 -0.0065646468 1.5742529e-07 -5.6418596e-07 2.6813887e-06 -1.6449268e-06 -0.0065646468 0 19651500 -0.0065646494 -0.0065646494 1.5729949e-07 2.6701792e-07 1.9148647e-06 -1.7099841e-06 -0.0065646494 0 19651600 -0.0065646519 -0.0065646519 1.5748827e-07 2.625916e-07 1.8574949e-06 -1.6476217e-06 -0.0065646519 0 19651700 -0.0065646543 -0.0065646543 1.5728768e-07 2.5608647e-07 1.8038527e-06 -1.5880761e-06 -0.0065646543 0 19651800 -0.0065646565 -0.0065646565 1.567324e-07 2.4967298e-07 1.751809e-06 -1.5312848e-06 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6.2647902e-08 4.6171727e-07 -4.1363113e-07 -0.0065647086 0 19656500 -0.0065647092 -0.0065647092 3.4718316e-08 6.0467384e-08 4.484102e-07 -4.0472264e-07 -0.0065647092 0 19656600 -0.0065647099 -0.0065647099 3.2569795e-08 5.8342381e-08 4.3546612e-07 -3.9609911e-07 -0.0065647099 0 19656700 -0.0065647105 -0.0065647105 3.0465485e-08 5.6271525e-08 4.2287434e-07 -3.8774941e-07 -0.0065647105 0 19656800 -0.0065647111 -0.0065647111 2.840499e-08 5.4253451e-08 4.106245e-07 -3.7966298e-07 -0.0065647111 0 19656900 -0.0065647117 -0.0065647117 2.6387896e-08 5.2286849e-08 3.9870652e-07 -3.7182968e-07 -0.0065647117 0 19657000 -0.0065647123 -0.0065647123 2.4413753e-08 5.0370412e-08 3.8711069e-07 -3.6423985e-07 -0.0065647123 0 19657100 -0.0065647129 -0.0065647129 2.2482083e-08 4.8502902e-08 3.7582759e-07 -3.5688425e-07 -0.0065647129 0 19657200 -0.0065647134 -0.0065647134 2.0592348e-08 4.6683049e-08 3.6484806e-07 -3.4975407e-07 -0.0065647134 0 19657300 -0.006564714 -0.006564714 1.8744013e-08 4.4909647e-08 3.5416325e-07 -3.4284086e-07 -0.006564714 0 19657400 -0.0065647146 -0.0065647146 1.6936501e-08 4.318152e-08 3.4376455e-07 -3.3613657e-07 -0.0065647146 0 19657500 -0.0065647151 -0.0065647151 1.5169239e-08 4.14975e-08 3.3364367e-07 -3.2963345e-07 -0.0065647151 0 19657600 -0.0065647157 -0.0065647157 1.3441613e-08 3.9856462e-08 3.2379253e-07 -3.2332416e-07 -0.0065647157 0 19657700 -0.0065647162 -0.0065647162 1.1753e-08 3.8257289e-08 3.1420331e-07 -3.172016e-07 -0.0065647162 0 19657800 -0.0065647168 -0.0065647168 1.0102783e-08 3.6698913e-08 3.0486845e-07 -3.1125902e-07 -0.0065647168 0 19657900 -0.0065647173 -0.0065647173 8.4903081e-09 3.5180264e-08 2.9578058e-07 -3.0548992e-07 -0.0065647173 0 19658000 -0.0065647178 -0.0065647178 6.9149357e-09 3.370033e-08 2.869326e-07 -2.9988813e-07 -0.0065647178 0 19658100 -0.0065647184 -0.0065647184 5.3760042e-09 3.2258088e-08 2.783176e-07 -2.9444767e-07 -0.0065647184 0 19658200 -0.0065647189 -0.0065647189 3.872877e-09 3.0852579e-08 2.699289e-07 -2.8916284e-07 -0.0065647189 0 19658300 -0.0065647194 -0.0065647194 2.4048664e-09 2.9482823e-08 2.6175999e-07 -2.8402822e-07 -0.0065647194 0 19658400 -0.0065647199 -0.0065647199 9.7133293e-10 2.814791e-08 2.538046e-07 -2.7903851e-07 -0.0065647199 0 19658500 -0.0065647204 -0.0065647204 -4.2839576e-10 2.6846912e-08 2.4605664e-07 -2.7418874e-07 -0.0065647204 0 19658600 -0.006564721 -0.006564721 -1.7949755e-09 2.5578951e-08 2.3851017e-07 -2.6947405e-07 -0.006564721 0 19658700 -0.0065647215 -0.0065647215 -3.1290489e-09 2.4343168e-08 2.311595e-07 -2.6488981e-07 -0.0065647215 0 19658800 -0.006564722 -0.006564722 -4.4312832e-09 2.313872e-08 2.2399904e-07 -2.6043161e-07 -0.006564722 0 19658900 -0.0065647225 -0.0065647225 -5.7023277e-09 2.1964767e-08 2.1702341e-07 -2.5609516e-07 -0.0065647225 0 19659000 -0.0065647229 -0.0065647229 -6.9428149e-09 2.0820532e-08 2.1022739e-07 -2.5187636e-07 -0.0065647229 0 19659100 -0.0065647234 -0.0065647234 -8.1533861e-09 1.9705226e-08 2.036059e-07 -2.4777129e-07 -0.0065647234 0 19659200 -0.0065647239 -0.0065647239 -9.3346735e-09 1.8618097e-08 1.9715403e-07 -2.4377615e-07 -0.0065647239 0 19659300 -0.0065647244 -0.0065647244 -1.0487302e-08 1.7558398e-08 1.9086702e-07 -2.3988733e-07 -0.0065647244 0 19659400 -0.0065647249 -0.0065647249 -1.1611883e-08 1.6525408e-08 1.8474024e-07 -2.361013e-07 -0.0065647249 0 19659500 -0.0065647254 -0.0065647254 -1.2709029e-08 1.5518432e-08 1.7876921e-07 -2.3241473e-07 -0.0065647254 0 19659600 -0.0065647258 -0.0065647258 -1.3779334e-08 1.4536788e-08 1.7294958e-07 -2.2882437e-07 -0.0065647258 0 19659700 -0.0065647263 -0.0065647263 -1.4823399e-08 1.3579802e-08 1.6727713e-07 -2.2532713e-07 -0.0065647263 0 19659800 -0.0065647268 -0.0065647268 -1.5841797e-08 1.2646844e-08 1.6174776e-07 -2.2192e-07 -0.0065647268 0 19659900 -0.0065647272 -0.0065647272 -1.6835103e-08 1.1737269e-08 1.5635751e-07 -2.1860009e-07 -0.0065647272 0 19660000 -0.0065647277 -0.0065647277 -1.7803884e-08 1.0850473e-08 1.5110253e-07 -2.1536465e-07 -0.0065647277 0 19660100 -0.0065647281 -0.0065647281 -1.8748693e-08 9.9858483e-09 1.4597907e-07 -2.12211e-07 -0.0065647281 0 19660200 -0.0065647286 -0.0065647286 -1.9670072e-08 9.1428263e-09 1.4098352e-07 -2.0913656e-07 -0.0065647286 0 19660300 -0.0065647291 -0.0065647291 -2.0568562e-08 8.3208306e-09 1.3611235e-07 -2.0613887e-07 -0.0065647291 0 19660400 -0.0065647295 -0.0065647295 -2.144468e-08 7.5193394e-09 1.3136214e-07 -2.0321552e-07 -0.0065647295 0 19660500 -0.00656473 -0.00656473 -2.2298963e-08 6.7377655e-09 1.2672959e-07 -2.0036424e-07 -0.00656473 0 19660600 -0.0065647304 -0.0065647304 -2.3131883e-08 5.9756452e-09 1.2221149e-07 -1.9758279e-07 -0.0065647304 0 19660700 -0.0065647308 -0.0065647308 -2.3943962e-08 5.2324318e-09 1.1780471e-07 -1.9486903e-07 -0.0065647308 0 19660800 -0.0065647313 -0.0065647313 -2.4735677e-08 4.5076466e-09 1.1350622e-07 -1.922209e-07 -0.0065647313 0 19660900 -0.0065647317 -0.0065647317 -2.5507506e-08 3.8008146e-09 1.093131e-07 -1.8963643e-07 -0.0065647317 0 19661000 -0.0065647322 -0.0065647322 -2.6259919e-08 3.1114538e-09 1.0522246e-07 -1.8711367e-07 -0.0065647322 0 19661100 -0.0065647326 -0.0065647326 -2.6993364e-08 2.4391234e-09 1.0123158e-07 -1.846508e-07 -0.0065647326 0 19661200 -0.006564733 -0.006564733 -2.7708292e-08 1.7833828e-09 9.7337739e-08 -1.82246e-07 -0.006564733 0 19661259 -0.0065647333 -0.0065647333 -2.8121599e-08 1.4040961e-09 9.508483e-08 -1.8085372e-07 -0.0065647333 0 Loop time of 43.7714 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656463899827 -0.00656473327881 -0.00656473328312 Force two-norm initial, final = 2.51651e-05 2.07579e-06 Force max component initial, final = 2.1688e-05 4.10798e-07 Final line search alpha, max atom move = 1 4.10798e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.265 | 39.265 | 39.265 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97952 | 0.97952 | 0.97952 | 0.0 | 2.24 Output | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.05 Modify | 0.051729 | 0.051729 | 0.051729 | 0.0 | 0.12 Other | | 3.451 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19661259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19661259 -0.0065617652 -0.0065617652 0.0039399511 -0.0035075016 0.0031307362 0.012196619 -0.0065617652 0 19661300 -0.0065617747 -0.0065617747 1.1546599e-05 -0.00046359414 0.00013372322 0.00036451072 -0.0065617747 0 19661400 -0.00656178 -0.00656178 3.2940128e-07 1.1150045e-06 3.2501296e-06 -3.3769303e-06 -0.00656178 0 19661500 -0.006561785 -0.006561785 3.3383831e-07 1.9712308e-06 2.4389144e-06 -3.4086302e-06 -0.006561785 0 19661600 -0.0065617897 -0.0065617897 3.3801534e-07 1.9201845e-06 2.3701165e-06 -3.2762549e-06 -0.0065617897 0 19661700 -0.0065617941 -0.0065617941 3.4122174e-07 1.8683558e-06 2.3055351e-06 -3.1502257e-06 -0.0065617941 0 19661800 -0.0065617984 -0.0065617984 3.4354184e-07 1.8180218e-06 2.2428769e-06 -3.0302731e-06 -0.0065617984 0 19661900 -0.0065618024 -0.0065618024 3.4505488e-07 1.769146e-06 2.1820776e-06 -2.9160589e-06 -0.0065618024 0 19662000 -0.0065618063 -0.0065618063 3.4583411e-07 1.7216868e-06 2.123081e-06 -2.8072656e-06 -0.0065618063 0 19662100 -0.00656181 -0.00656181 3.4594713e-07 1.6756037e-06 2.0658325e-06 -2.7035948e-06 -0.00656181 0 19662200 -0.0065618134 -0.0065618134 3.454564e-07 1.6308568e-06 2.0102789e-06 -2.6047665e-06 -0.0065618134 0 19662300 -0.0065618168 -0.0065618168 3.4441955e-07 1.5874076e-06 1.9563686e-06 -2.5105175e-06 -0.0065618168 0 19662400 -0.0065618199 -0.0065618199 3.4288974e-07 1.5452182e-06 1.9040515e-06 -2.4206004e-06 -0.0065618199 0 19662500 -0.006561823 -0.006561823 3.4091602e-07 1.5042518e-06 1.8532789e-06 -2.3347827e-06 -0.006561823 0 19662600 -0.0065618259 -0.0065618259 3.3854359e-07 1.4644728e-06 1.8040036e-06 -2.2528456e-06 -0.0065618259 0 19662700 -0.0065618286 -0.0065618286 3.3581412e-07 1.4258461e-06 1.7561796e-06 -2.1745833e-06 -0.0065618286 0 19662800 -0.0065618313 -0.0065618313 3.3276596e-07 1.3883377e-06 1.7097626e-06 -2.0998024e-06 -0.0065618313 0 19662900 -0.0065618338 -0.0065618338 3.2943445e-07 1.3519147e-06 1.6647092e-06 -2.0283206e-06 -0.0065618338 0 19663000 -0.0065618362 -0.0065618362 3.2585207e-07 1.3165449e-06 1.6209777e-06 -1.9599663e-06 -0.0065618362 0 19663100 -0.0065618385 -0.0065618385 3.220487e-07 1.2821969e-06 1.5785273e-06 -1.8945781e-06 -0.0065618385 0 19663200 -0.0065618407 -0.0065618407 3.180518e-07 1.2488404e-06 1.5373186e-06 -1.8320036e-06 -0.0065618407 0 19663300 -0.0065618428 -0.0065618428 3.1388659e-07 1.2164457e-06 1.4973135e-06 -1.7720995e-06 -0.0065618428 0 19663400 -0.0065618449 -0.0065618449 3.0957619e-07 1.1849842e-06 1.4584748e-06 -1.7147304e-06 -0.0065618449 0 19663500 -0.0065618468 -0.0065618468 3.0514181e-07 1.1544279e-06 1.4207666e-06 -1.6597691e-06 -0.0065618468 0 19663600 -0.0065618487 -0.0065618487 3.0060288e-07 1.1247496e-06 1.3841541e-06 -1.6070951e-06 -0.0065618487 0 19663700 -0.0065618505 -0.0065618505 2.9597719e-07 1.0959231e-06 1.3486035e-06 -1.556595e-06 -0.0065618505 0 19663800 -0.0065618522 -0.0065618522 2.91281e-07 1.0679227e-06 1.3140821e-06 -1.5081618e-06 -0.0065618522 0 19663900 -0.0065618539 -0.0065618539 2.8652915e-07 1.0407236e-06 1.2805581e-06 -1.4616942e-06 -0.0065618539 0 19664000 -0.0065618555 -0.0065618555 2.8173519e-07 1.0143016e-06 1.2480008e-06 -1.4170969e-06 -0.0065618555 0 19664100 -0.006561857 -0.006561857 2.7691146e-07 9.886334e-07 1.2163805e-06 -1.3742795e-06 -0.006561857 0 19664200 -0.0065618585 -0.0065618585 2.7206919e-07 9.6369619e-07 1.1856683e-06 -1.3331569e-06 -0.0065618585 0 19664300 -0.0065618599 -0.0065618599 2.6721856e-07 9.3946793e-07 1.1558361e-06 -1.2936484e-06 -0.0065618599 0 19664400 -0.0065618613 -0.0065618613 2.6236884e-07 9.1592725e-07 1.1268571e-06 -1.2556778e-06 -0.0065618613 0 19664500 -0.0065618626 -0.0065618626 2.5752839e-07 8.930534e-07 1.0987048e-06 -1.219173e-06 -0.0065618626 0 19664600 -0.0065618639 -0.0065618639 2.5270476e-07 8.7082622e-07 1.0713539e-06 -1.1840658e-06 -0.0065618639 0 19664700 -0.0065618652 -0.0065618652 2.4790477e-07 8.492262e-07 1.0447798e-06 -1.1502917e-06 -0.0065618652 0 19664800 -0.0065618664 -0.0065618664 2.4313455e-07 8.2823441e-07 1.0189586e-06 -1.1177894e-06 -0.0065618664 0 19664900 -0.0065618675 -0.0065618675 2.3839958e-07 8.0783248e-07 9.9386724e-07 -1.086501e-06 -0.0065618675 0 19665000 -0.0065618687 -0.0065618687 2.3370478e-07 7.8800262e-07 9.6948335e-07 -1.0563716e-06 -0.0065618687 0 19665100 -0.0065618697 -0.0065618697 2.2905449e-07 7.6872755e-07 9.4578524e-07 -1.0273493e-06 -0.0065618697 0 19665200 -0.0065618708 -0.0065618708 2.244526e-07 7.4999055e-07 9.2275197e-07 -9.9938471e-07 -0.0065618708 0 19665300 -0.0065618718 -0.0065618718 2.199025e-07 7.3177536e-07 9.0036319e-07 -9.7243104e-07 -0.0065618718 0 19665400 -0.0065618728 -0.0065618728 2.1540722e-07 7.140663e-07 8.7859925e-07 -9.4644388e-07 -0.0065618728 0 19665500 -0.0065618738 -0.0065618738 2.1096935e-07 6.9684812e-07 8.5744109e-07 -9.2138115e-07 -0.0065618738 0 19665600 -0.0065618747 -0.0065618747 2.0659114e-07 6.8010601e-07 8.3687025e-07 -8.9720283e-07 -0.0065618747 0 19665700 -0.0065618756 -0.0065618756 2.0227454e-07 6.6382569e-07 8.1686887e-07 -8.7387093e-07 -0.0065618756 0 19665800 -0.0065618765 -0.0065618765 1.9802118e-07 6.4799326e-07 7.9741965e-07 -8.5134938e-07 -0.0065618765 0 19665900 -0.0065618773 -0.0065618773 1.9383241e-07 6.3259527e-07 7.7850584e-07 -8.2960389e-07 -0.0065618773 0 19666000 -0.0065618782 -0.0065618782 1.8970936e-07 6.1761869e-07 7.6011122e-07 -8.0860183e-07 -0.0065618782 0 19666100 -0.006561879 -0.006561879 1.8565293e-07 6.0305091e-07 7.4222007e-07 -7.883122e-07 -0.006561879 0 19666200 -0.0065618798 -0.0065618798 1.8166378e-07 5.8887966e-07 7.2481718e-07 -7.6870552e-07 -0.0065618798 0 19666300 -0.0065618805 -0.0065618805 1.7774241e-07 5.750931e-07 7.0788784e-07 -7.4975371e-07 -0.0065618805 0 19666400 -0.0065618813 -0.0065618813 1.7388915e-07 5.6167974e-07 6.9141775e-07 -7.3143004e-07 -0.0065618813 0 19666500 -0.006561882 -0.006561882 1.7010417e-07 5.4862843e-07 6.7539313e-07 -7.1370906e-07 -0.006561882 0 19666600 -0.0065618827 -0.0065618827 1.6638747e-07 5.3592839e-07 6.5980058e-07 -6.9656654e-07 -0.0065618827 0 19666700 -0.0065618834 -0.0065618834 1.6273898e-07 5.2356917e-07 6.4462717e-07 -6.7997939e-07 -0.0065618834 0 19666800 -0.0065618841 -0.0065618841 1.5915847e-07 5.1154064e-07 6.2986034e-07 -6.6392559e-07 -0.0065618841 0 19666900 -0.0065618848 -0.0065618848 1.5564561e-07 4.9983299e-07 6.1548796e-07 -6.4838413e-07 -0.0065618848 0 19667000 -0.0065618854 -0.0065618854 1.5219998e-07 4.884367e-07 6.0149825e-07 -6.3333502e-07 -0.0065618854 0 19667100 -0.0065618861 -0.0065618861 1.4882109e-07 4.7734257e-07 5.8787983e-07 -6.1875914e-07 -0.0065618861 0 19667200 -0.0065618867 -0.0065618867 1.4550837e-07 4.6654167e-07 5.7462167e-07 -6.0463824e-07 -0.0065618867 0 19667300 -0.0065618873 -0.0065618873 1.4226116e-07 4.5602535e-07 5.6171308e-07 -5.9095494e-07 -0.0065618873 0 19667400 -0.0065618879 -0.0065618879 1.3907877e-07 4.4578521e-07 5.491437e-07 -5.7769262e-07 -0.0065618879 0 19667500 -0.0065618884 -0.0065618884 1.3596045e-07 4.3581317e-07 5.3690354e-07 -5.6483537e-07 -0.0065618884 0 19667600 -0.006561889 -0.006561889 1.3290539e-07 4.2610134e-07 5.2498286e-07 -5.5236804e-07 -0.006561889 0 19667700 -0.0065618896 -0.0065618896 1.2991276e-07 4.1664211e-07 5.1337229e-07 -5.4027611e-07 -0.0065618896 0 19667800 -0.0065618901 -0.0065618901 1.2698169e-07 4.0742808e-07 5.0206269e-07 -5.285457e-07 -0.0065618901 0 19667900 -0.0065618907 -0.0065618907 1.2411127e-07 3.9845209e-07 4.9104527e-07 -5.1716356e-07 -0.0065618907 0 19668000 -0.0065618912 -0.0065618912 1.2130056e-07 3.8970722e-07 4.8031146e-07 -5.06117e-07 -0.0065618912 0 19668100 -0.0065618917 -0.0065618917 1.1854863e-07 3.8118674e-07 4.6985301e-07 -4.9539385e-07 -0.0065618917 0 19668200 -0.0065618922 -0.0065618922 1.1585451e-07 3.7288414e-07 4.5966188e-07 -4.8498248e-07 -0.0065618922 0 19668300 -0.0065618927 -0.0065618927 1.1321722e-07 3.6479312e-07 4.4973031e-07 -4.7487177e-07 -0.0065618927 0 19668400 -0.0065618932 -0.0065618932 1.1063576e-07 3.5690755e-07 4.4005078e-07 -4.6505105e-07 -0.0065618932 0 19668500 -0.0065618937 -0.0065618937 1.0810914e-07 3.492215e-07 4.3061599e-07 -4.5551009e-07 -0.0065618937 0 19668600 -0.0065618941 -0.0065618941 1.0563636e-07 3.4172926e-07 4.2141889e-07 -4.4623907e-07 -0.0065618941 0 19668700 -0.0065618946 -0.0065618946 1.032164e-07 3.3442522e-07 4.1245262e-07 -4.3722863e-07 -0.0065618946 0 19668800 -0.006561895 -0.006561895 1.0084828e-07 3.2730401e-07 4.0371057e-07 -4.2846974e-07 -0.006561895 0 19668900 -0.0065618955 -0.0065618955 9.8530972e-08 3.2036041e-07 3.9518629e-07 -4.1995378e-07 -0.0065618955 0 19669000 -0.0065618959 -0.0065618959 9.6263494e-08 3.1358934e-07 3.8687358e-07 -4.1167244e-07 -0.0065618959 0 19669100 -0.0065618964 -0.0065618964 9.4044834e-08 3.0698588e-07 3.7876638e-07 -4.0361776e-07 -0.0065618964 0 19669200 -0.0065618968 -0.0065618968 9.1874012e-08 3.0054528e-07 3.7085886e-07 -3.957821e-07 -0.0065618968 0 19669300 -0.0065618972 -0.0065618972 8.9750039e-08 2.9426292e-07 3.6314534e-07 -3.8815814e-07 -0.0065618972 0 19669400 -0.0065618976 -0.0065618976 8.7671953e-08 2.8813435e-07 3.5562034e-07 -3.8073883e-07 -0.0065618976 0 19669500 -0.006561898 -0.006561898 8.5638776e-08 2.8215519e-07 3.4827853e-07 -3.7351739e-07 -0.006561898 0 19669600 -0.0065618984 -0.0065618984 8.3649581e-08 2.7632128e-07 3.4111476e-07 -3.664873e-07 -0.0065618984 0 19669700 -0.0065618988 -0.0065618988 8.1703392e-08 2.7062851e-07 3.34124e-07 -3.5964233e-07 -0.0065618988 0 19669800 -0.0065618992 -0.0065618992 7.979931e-08 2.6507295e-07 3.2730144e-07 -3.5297646e-07 -0.0065618992 0 19669900 -0.0065618996 -0.0065618996 7.7936401e-08 2.5965075e-07 3.2064234e-07 -3.4648389e-07 -0.0065618996 0 19670000 -0.0065619 -0.0065619 7.6113761e-08 2.543582e-07 3.1414218e-07 -3.401591e-07 -0.0065619 0 19670100 -0.0065619003 -0.0065619003 7.4330513e-08 2.4919171e-07 3.0779651e-07 -3.3399669e-07 -0.0065619003 0 19670200 -0.0065619007 -0.0065619007 7.2585778e-08 2.4414778e-07 3.0160107e-07 -3.2799152e-07 -0.0065619007 0 19670300 -0.0065619011 -0.0065619011 7.0878695e-08 2.3922302e-07 2.9555169e-07 -3.2213863e-07 -0.0065619011 0 19670400 -0.0065619014 -0.0065619014 6.9208413e-08 2.3441414e-07 2.8964436e-07 -3.1643326e-07 -0.0065619014 0 19670500 -0.0065619018 -0.0065619018 6.7574109e-08 2.2971797e-07 2.8387515e-07 -3.108708e-07 -0.0065619018 0 19670600 -0.0065619021 -0.0065619021 6.5974967e-08 2.251314e-07 2.782403e-07 -3.054468e-07 -0.0065619021 0 19670700 -0.0065619025 -0.0065619025 6.4410178e-08 2.2065145e-07 2.7273611e-07 -3.0015702e-07 -0.0065619025 0 19670800 -0.0065619028 -0.0065619028 6.2878961e-08 2.162752e-07 2.6735902e-07 -2.9499734e-07 -0.0065619028 0 19670900 -0.0065619032 -0.0065619032 6.1380545e-08 2.1199983e-07 2.6210559e-07 -2.8996378e-07 -0.0065619032 0 19671000 -0.0065619035 -0.0065619035 5.9914182e-08 2.0782261e-07 2.5697247e-07 -2.8505253e-07 -0.0065619035 0 19671100 -0.0065619038 -0.0065619038 5.8479118e-08 2.0374087e-07 2.5195638e-07 -2.802599e-07 -0.0065619038 0 19671200 -0.0065619041 -0.0065619041 5.7074642e-08 1.9975206e-07 2.4705419e-07 -2.7558232e-07 -0.0065619041 0 19671259 -0.0065619043 -0.0065619043 5.6260058e-08 1.9744123e-07 2.4421408e-07 -2.7287513e-07 -0.0065619043 0 Loop time of 43.8938 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656176515472 -0.006561904325 -0.00656190432821 Force two-norm initial, final = 3.53062e-05 1.7901e-06 Force max component initial, final = 3.22014e-05 3.11547e-07 Final line search alpha, max atom move = 1 3.11547e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.352 | 39.352 | 39.352 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93913 | 0.93913 | 0.93913 | 0.0 | 2.14 Output | 0.023854 | 0.023854 | 0.023854 | 0.0 | 0.05 Modify | 0.047645 | 0.047645 | 0.047645 | 0.0 | 0.11 Other | | 3.531 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19671259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19671259 -0.0065641283 -0.0065641283 -0.0030214964 -0.00045806852 0.00092032554 -0.0095267461 -0.0065641283 0 19671300 -0.0065641332 -0.0065641332 -9.2480791e-06 7.0840151e-05 0.0001922656 -0.00029084999 -0.0065641332 0 19671400 -0.0065641358 -0.0065641358 -8.7178208e-07 -1.4878815e-06 -1.1787659e-06 5.1301091e-08 -0.0065641358 0 19671500 -0.0065641382 -0.0065641382 -8.4131236e-07 -1.3499844e-06 -1.3736313e-06 1.996786e-07 -0.0065641382 0 19671600 -0.0065641405 -0.0065641405 -8.1224113e-07 -1.3127289e-06 -1.3367269e-06 2.1273243e-07 -0.0065641405 0 19671700 -0.0065641427 -0.0065641427 -7.8445578e-07 -1.2770584e-06 -1.3005016e-06 2.2419264e-07 -0.0065641427 0 19671800 -0.0065641448 -0.0065641448 -7.5789079e-07 -1.2425033e-06 -1.2654064e-06 2.3423736e-07 -0.0065641448 0 19671900 -0.0065641468 -0.0065641468 -7.3248423e-07 -1.209024e-06 -1.2314036e-06 2.429749e-07 -0.0065641468 0 19672000 -0.0065641487 -0.0065641487 -7.081777e-07 -1.1765836e-06 -1.1984556e-06 2.5050614e-07 -0.0065641487 0 19672100 -0.0065641505 -0.0065641505 -6.8491601e-07 -1.1451465e-06 -1.1665265e-06 2.5692506e-07 -0.0065641505 0 19672200 -0.0065641522 -0.0065641522 -6.6264705e-07 -1.1146787e-06 -1.1355816e-06 2.623192e-07 -0.0065641522 0 19672300 -0.0065641539 -0.0065641539 -6.4132163e-07 -1.0851474e-06 -1.1055875e-06 2.6677003e-07 -0.0065641539 0 19672400 -0.0065641555 -0.0065641555 -6.2089323e-07 -1.0565209e-06 -1.0765122e-06 2.7035343e-07 -0.0065641555 0 19672500 -0.0065641569 -0.0065641569 -6.0131793e-07 -1.028769e-06 -1.0483248e-06 2.7313998e-07 -0.0065641569 0 19672600 -0.0065641584 -0.0065641584 -5.8255418e-07 -1.0018624e-06 -1.0209956e-06 2.751954e-07 -0.0065641584 0 19672700 -0.0065641598 -0.0065641598 -5.645627e-07 -9.7577286e-07 -9.9449598e-07 2.7658074e-07 -0.0065641598 0 19672800 -0.0065641611 -0.0065641611 -5.4730634e-07 -9.5047339e-07 -9.6879848e-07 2.7735287e-07 -0.0065641611 0 19672900 -0.0065641623 -0.0065641623 -5.3074996e-07 -9.2593787e-07 -9.4387657e-07 2.7756455e-07 -0.0065641623 0 19673000 -0.0065641635 -0.0065641635 -5.1486031e-07 -9.0214113e-07 -9.197047e-07 2.7726492e-07 -0.0065641635 0 19673100 -0.0065641647 -0.0065641647 -4.9960591e-07 -8.7905898e-07 -8.9625825e-07 2.7649952e-07 -0.0065641647 0 19673200 -0.0065641658 -0.0065641658 -4.8495694e-07 -8.5666801e-07 -8.7351351e-07 2.7531072e-07 -0.0065641658 0 19673300 -0.0065641669 -0.0065641669 -4.7088519e-07 -8.3494577e-07 -8.5144763e-07 2.7373781e-07 -0.0065641669 0 19673400 -0.0065641679 -0.0065641679 -4.5736393e-07 -8.1387052e-07 -8.3003855e-07 2.7181728e-07 -0.0065641679 0 19673500 -0.0065641689 -0.0065641689 -4.4436779e-07 -7.9342134e-07 -8.0926501e-07 2.6958297e-07 -0.0065641689 0 19673600 -0.0065641698 -0.0065641698 -4.3187279e-07 -7.7357805e-07 -7.8910652e-07 2.6706621e-07 -0.0065641698 0 19673700 -0.0065641707 -0.0065641707 -4.1985613e-07 -7.5432116e-07 -7.6954332e-07 2.6429608e-07 -0.0065641707 0 19673800 -0.0065641716 -0.0065641716 -4.0829625e-07 -7.3563191e-07 -7.5055631e-07 2.6129947e-07 -0.0065641716 0 19673900 -0.0065641724 -0.0065641724 -3.9717262e-07 -7.1749213e-07 -7.3212707e-07 2.5810134e-07 -0.0065641724 0 19674000 -0.0065641733 -0.0065641733 -3.8646585e-07 -6.9988437e-07 -7.1423786e-07 2.5472469e-07 -0.0065641733 0 19674100 -0.006564174 -0.006564174 -3.7615745e-07 -6.8279169e-07 -6.9687151e-07 2.5119085e-07 -0.006564174 0 19674200 -0.0065641748 -0.0065641748 -3.6622992e-07 -6.6619781e-07 -6.8001147e-07 2.4751951e-07 -0.0065641748 0 19674300 -0.0065641755 -0.0065641755 -3.5666662e-07 -6.5008696e-07 -6.6364174e-07 2.4372883e-07 -0.0065641755 0 19674400 -0.0065641763 -0.0065641763 -3.4745174e-07 -6.3444395e-07 -6.4774687e-07 2.398356e-07 -0.0065641763 0 19674500 -0.006564177 -0.006564177 -3.3857025e-07 -6.1925407e-07 -6.3231196e-07 2.3585526e-07 -0.006564177 0 19674600 -0.0065641776 -0.0065641776 -3.3000789e-07 -6.0450314e-07 -6.1732259e-07 2.3180206e-07 -0.0065641776 0 19674700 -0.0065641783 -0.0065641783 -3.2175106e-07 -5.9017743e-07 -6.0276485e-07 2.276891e-07 -0.0065641783 0 19674800 -0.0065641789 -0.0065641789 -3.1378686e-07 -5.762637e-07 -5.8862528e-07 2.235284e-07 -0.0065641789 0 19674900 -0.0065641795 -0.0065641795 -3.06103e-07 -5.6274916e-07 -5.7489089e-07 2.1933103e-07 -0.0065641795 0 19675000 -0.0065641801 -0.0065641801 -2.9868779e-07 -5.496214e-07 -5.6154911e-07 2.1510714e-07 -0.0065641801 0 19675100 -0.0065641807 -0.0065641807 -2.915301e-07 -5.3686849e-07 -5.485878e-07 2.1086599e-07 -0.0065641807 0 19675200 -0.0065641813 -0.0065641813 -2.8461932e-07 -5.2447884e-07 -5.3599522e-07 2.066161e-07 -0.0065641813 0 19675300 -0.0065641818 -0.0065641818 -2.7794535e-07 -5.1244127e-07 -5.2376e-07 2.0236521e-07 -0.0065641818 0 19675400 -0.0065641824 -0.0065641824 -2.7149858e-07 -5.0074497e-07 -5.1187118e-07 1.9812042e-07 -0.0065641824 0 19675500 -0.0065641829 -0.0065641829 -2.6526983e-07 -4.8937947e-07 -5.0031815e-07 1.9388815e-07 -0.0065641829 0 19675600 -0.0065641834 -0.0065641834 -2.5925036e-07 -4.7833467e-07 -4.8909064e-07 1.8967423e-07 -0.0065641834 0 19675700 -0.0065641839 -0.0065641839 -2.5343182e-07 -4.6760076e-07 -4.781787e-07 1.8548399e-07 -0.0065641839 0 19675800 -0.0065641844 -0.0065641844 -2.4780628e-07 -4.5716831e-07 -4.6757275e-07 1.8132222e-07 -0.0065641844 0 19675900 -0.0065641849 -0.0065641849 -2.4236613e-07 -4.4702813e-07 -4.5726348e-07 1.7719321e-07 -0.0065641849 0 19676000 -0.0065641853 -0.0065641853 -2.3710414e-07 -4.3717138e-07 -4.4724191e-07 1.7310088e-07 -0.0065641853 0 19676100 -0.0065641858 -0.0065641858 -2.3201337e-07 -4.2758947e-07 -4.3749931e-07 1.6904868e-07 -0.0065641858 0 19676200 -0.0065641863 -0.0065641863 -2.2708722e-07 -4.182741e-07 -4.2802728e-07 1.6503972e-07 -0.0065641863 0 19676300 -0.0065641867 -0.0065641867 -2.223194e-07 -4.0921726e-07 -4.1881769e-07 1.6107677e-07 -0.0065641867 0 19676400 -0.0065641871 -0.0065641871 -2.1770383e-07 -4.0041114e-07 -4.0986261e-07 1.5716226e-07 -0.0065641871 0 19676500 -0.0065641876 -0.0065641876 -2.1323478e-07 -3.9184825e-07 -4.0115443e-07 1.5329833e-07 -0.0065641876 0 19676600 -0.006564188 -0.006564188 -2.0890674e-07 -3.8352129e-07 -3.9268576e-07 1.4948682e-07 -0.006564188 0 19676700 -0.0065641884 -0.0065641884 -2.0471442e-07 -3.754232e-07 -3.8444943e-07 1.4572938e-07 -0.0065641884 0 19676800 -0.0065641888 -0.0065641888 -2.0065278e-07 -3.6754717e-07 -3.7643852e-07 1.4202736e-07 -0.0065641888 0 19676900 -0.0065641892 -0.0065641892 -1.9671697e-07 -3.5988657e-07 -3.6864631e-07 1.3838195e-07 -0.0065641892 0 19677000 -0.0065641896 -0.0065641896 -1.9290239e-07 -3.52435e-07 -3.6106631e-07 1.3479412e-07 -0.0065641896 0 19677100 -0.00656419 -0.00656419 -1.8920463e-07 -3.4518626e-07 -3.5369223e-07 1.3126461e-07 -0.00656419 0 19677200 -0.0065641904 -0.0065641904 -1.8561941e-07 -3.3813434e-07 -3.4651796e-07 1.2779409e-07 -0.0065641904 0 19677300 -0.0065641907 -0.0065641907 -1.8214268e-07 -3.3127343e-07 -3.3953762e-07 1.2438301e-07 -0.0065641907 0 19677400 -0.0065641911 -0.0065641911 -1.7877057e-07 -3.2459789e-07 -3.3274549e-07 1.2103167e-07 -0.0065641911 0 19677500 -0.0065641915 -0.0065641915 -1.7549933e-07 -3.1810226e-07 -3.2613602e-07 1.177403e-07 -0.0065641915 0 19677600 -0.0065641918 -0.0065641918 -1.7232538e-07 -3.1178126e-07 -3.1970383e-07 1.1450897e-07 -0.0065641918 0 19677700 -0.0065641922 -0.0065641922 -1.692453e-07 -3.0562976e-07 -3.1344377e-07 1.1133763e-07 -0.0065641922 0 19677800 -0.0065641925 -0.0065641925 -1.6625578e-07 -2.9964278e-07 -3.0735074e-07 1.0822618e-07 -0.0065641925 0 19677900 -0.0065641929 -0.0065641929 -1.6335369e-07 -2.9381554e-07 -3.0141992e-07 1.0517439e-07 -0.0065641929 0 19678000 -0.0065641932 -0.0065641932 -1.6053597e-07 -2.8814335e-07 -2.9564653e-07 1.0218198e-07 -0.0065641932 0 19678100 -0.0065641936 -0.0065641936 -1.5779972e-07 -2.8262171e-07 -2.9002603e-07 9.924857e-08 -0.0065641936 0 19678200 -0.0065641939 -0.0065641939 -1.5514216e-07 -2.7724624e-07 -2.8455395e-07 9.6373725e-08 -0.0065641939 0 19678300 -0.0065641943 -0.0065641943 -1.5256057e-07 -2.7201269e-07 -2.7922599e-07 9.355696e-08 -0.0065641943 0 19678400 -0.0065641946 -0.0065641946 -1.5005241e-07 -2.6691695e-07 -2.7403798e-07 9.0797717e-08 -0.0065641946 0 19678500 -0.0065641949 -0.0065641949 -1.4761517e-07 -2.6195504e-07 -2.6898588e-07 8.8095408e-08 -0.0065641949 0 19678600 -0.0065641952 -0.0065641952 -1.4524649e-07 -2.571231e-07 -2.6406577e-07 8.5449408e-08 -0.0065641952 0 19678700 -0.0065641956 -0.0065641956 -1.4294406e-07 -2.5241737e-07 -2.5927385e-07 8.2859026e-08 -0.0065641956 0 19678800 -0.0065641959 -0.0065641959 -1.407057e-07 -2.4783422e-07 -2.5460643e-07 8.032355e-08 -0.0065641959 0 19678900 -0.0065641962 -0.0065641962 -1.3852926e-07 -2.4337014e-07 -2.5005993e-07 7.7842286e-08 -0.0065641962 0 19679000 -0.0065641965 -0.0065641965 -1.3641273e-07 -2.3902171e-07 -2.456309e-07 7.5414428e-08 -0.0065641965 0 19679100 -0.0065641968 -0.0065641968 -1.3435413e-07 -2.3478562e-07 -2.4131598e-07 7.3039216e-08 -0.0065641968 0 19679200 -0.0065641971 -0.0065641971 -1.3235158e-07 -2.3065866e-07 -2.3711191e-07 7.0715845e-08 -0.0065641971 0 19679300 -0.0065641974 -0.0065641974 -1.3040325e-07 -2.2663772e-07 -2.3301554e-07 6.8443503e-08 -0.0065641974 0 19679400 -0.0065641977 -0.0065641977 -1.2850741e-07 -2.2271977e-07 -2.2902379e-07 6.622135e-08 -0.0065641977 0 19679500 -0.006564198 -0.006564198 -1.2666236e-07 -2.1890192e-07 -2.2513373e-07 6.4048564e-08 -0.006564198 0 19679600 -0.0065641983 -0.0065641983 -1.2486647e-07 -2.1518129e-07 -2.2134243e-07 6.1924301e-08 -0.0065641983 0 19679700 -0.0065641986 -0.0065641986 -1.2311819e-07 -2.1155514e-07 -2.1764712e-07 5.9847692e-08 -0.0065641986 0 19679800 -0.0065641989 -0.0065641989 -1.2141601e-07 -2.0802081e-07 -2.1404511e-07 5.781789e-08 -0.0065641989 0 19679900 -0.0065641992 -0.0065641992 -1.1975846e-07 -2.045757e-07 -2.1053373e-07 5.5834052e-08 -0.0065641992 0 19680000 -0.0065641995 -0.0065641995 -1.1814415e-07 -2.0121729e-07 -2.0711046e-07 5.3895305e-08 -0.0065641995 0 19680100 -0.0065641998 -0.0065641998 -1.1657172e-07 -1.9794315e-07 -2.0377282e-07 5.20008e-08 -0.0065641998 0 19680200 -0.0065642001 -0.0065642001 -1.1503988e-07 -1.9475093e-07 -2.005184e-07 5.0149686e-08 -0.0065642001 0 19680300 -0.0065642004 -0.0065642004 -1.1354737e-07 -1.9163832e-07 -1.9734489e-07 4.8341101e-08 -0.0065642004 0 19680400 -0.0065642007 -0.0065642007 -1.1209297e-07 -1.886031e-07 -1.9425003e-07 4.6574211e-08 -0.0065642007 0 19680500 -0.006564201 -0.006564201 -1.1067551e-07 -1.8564311e-07 -1.9123161e-07 4.4848186e-08 -0.006564201 0 19680600 -0.0065642012 -0.0065642012 -1.0929387e-07 -1.8275625e-07 -1.8828753e-07 4.3162175e-08 -0.0065642012 0 19680700 -0.0065642015 -0.0065642015 -1.0794694e-07 -1.7994049e-07 -1.8541571e-07 4.1515365e-08 -0.0065642015 0 19680800 -0.0065642018 -0.0065642018 -1.0663369e-07 -1.7719386e-07 -1.8261415e-07 3.9906938e-08 -0.0065642018 0 19680900 -0.0065642021 -0.0065642021 -1.0535308e-07 -1.7451443e-07 -1.7988089e-07 3.8336098e-08 -0.0065642021 0 19681000 -0.0065642024 -0.0065642024 -1.0410414e-07 -1.7190037e-07 -1.7721408e-07 3.6802038e-08 -0.0065642024 0 19681100 -0.0065642026 -0.0065642026 -1.0288591e-07 -1.6934985e-07 -1.7461186e-07 3.5303975e-08 -0.0065642026 0 19681200 -0.0065642029 -0.0065642029 -1.016975e-07 -1.6686114e-07 -1.7207248e-07 3.3841114e-08 -0.0065642029 0 19681259 -0.0065642031 -0.0065642031 -1.0100995e-07 -1.654211e-07 -1.70603e-07 3.2994245e-08 -0.0065642031 0 Loop time of 43.8506 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656412834745 -0.00656420306569 -0.00656420306842 Force two-norm initial, final = 2.58302e-05 1.65256e-06 Force max component initial, final = 2.51587e-05 2.49805e-07 Final line search alpha, max atom move = 1 2.49805e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.336 | 39.336 | 39.336 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0167 | 1.0167 | 1.0167 | 0.0 | 2.32 Output | 0.044212 | 0.044212 | 0.044212 | 0.0 | 0.10 Modify | 0.010737 | 0.010737 | 0.010737 | 0.0 | 0.02 Other | | 3.443 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19681259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19681259 -0.0065615377 -0.0065615377 0.0035168268 -0.0045141548 0.0033190248 0.01174561 -0.0065615377 0 19681300 -0.006561547 -0.006561547 1.0434342e-05 -0.00051207578 0.00018369722 0.00035968158 -0.006561547 0 19681400 -0.0065615511 -0.0065615511 3.9411361e-07 2.0639046e-06 1.9831926e-06 -2.8647564e-06 -0.0065615511 0 19681500 -0.0065615549 -0.0065615549 3.9477648e-07 3.0189934e-06 1.0655962e-06 -2.9002602e-06 -0.0065615549 0 19681600 -0.0065615585 -0.0065615585 3.9529707e-07 2.9354375e-06 1.0352533e-06 -2.7847996e-06 -0.0065615585 0 19681700 -0.0065615619 -0.0065615619 3.9506316e-07 2.8518579e-06 1.0082778e-06 -2.6749462e-06 -0.0065615619 0 19681800 -0.0065615651 -0.0065615651 3.9414603e-07 2.7708751e-06 9.8199804e-07 -2.5704351e-06 -0.0065615651 0 19681900 -0.0065615681 -0.0065615681 3.9261248e-07 2.6924119e-06 9.5639387e-07 -2.4709683e-06 -0.0065615681 0 19682000 -0.006561571 -0.006561571 3.9052408e-07 2.6163861e-06 9.3145226e-07 -2.3762662e-06 -0.006561571 0 19682100 -0.0065615737 -0.0065615737 3.8793754e-07 2.5427183e-06 9.0716011e-07 -2.2860658e-06 -0.0065615737 0 19682200 -0.0065615763 -0.0065615763 3.8490514e-07 2.4713318e-06 8.8350417e-07 -2.2001205e-06 -0.0065615763 0 19682300 -0.0065615788 -0.0065615788 3.8147497e-07 2.4021522e-06 8.6047106e-07 -2.1181984e-06 -0.0065615788 0 19682400 -0.0065615811 -0.0065615811 3.7769128e-07 2.3351079e-06 8.3804738e-07 -2.0400814e-06 -0.0065615811 0 19682500 -0.0065615833 -0.0065615833 3.7359476e-07 2.2701293e-06 8.1621968e-07 -1.9655647e-06 -0.0065615833 0 19682600 -0.0065615854 -0.0065615854 3.6922282e-07 2.2071495e-06 7.9497459e-07 -1.8944556e-06 -0.0065615854 0 19682700 -0.0065615874 -0.0065615874 3.6460979e-07 2.1461034e-06 7.7429873e-07 -1.8265728e-06 -0.0065615874 0 19682800 -0.0065615893 -0.0065615893 3.5978719e-07 2.0869285e-06 7.5417881e-07 -1.7617457e-06 -0.0065615893 0 19682900 -0.0065615911 -0.0065615911 3.5478391e-07 2.0295639e-06 7.3460163e-07 -1.6998138e-06 -0.0065615911 0 19683000 -0.0065615929 -0.0065615929 3.4962644e-07 1.9739512e-06 7.1555414e-07 -1.640626e-06 -0.0065615929 0 19683100 -0.0065615945 -0.0065615945 3.4433901e-07 1.9200336e-06 6.970234e-07 -1.58404e-06 -0.0065615945 0 19683200 -0.0065615961 -0.0065615961 3.3894377e-07 1.8677563e-06 6.789966e-07 -1.5299216e-06 -0.0065615961 0 19683300 -0.0065615975 -0.0065615975 3.3346099e-07 1.8170663e-06 6.6146114e-07 -1.4781444e-06 -0.0065615975 0 19683400 -0.006561599 -0.006561599 3.2790913e-07 1.7679123e-06 6.4440458e-07 -1.4285895e-06 -0.006561599 0 19683500 -0.0065616003 -0.0065616003 3.2230504e-07 1.7202449e-06 6.2781466e-07 -1.3811444e-06 -0.0065616003 0 19683600 -0.0065616016 -0.0065616016 3.1666405e-07 1.6740161e-06 6.1167935e-07 -1.3357034e-06 -0.0065616016 0 19683700 -0.0065616029 -0.0065616029 3.1100008e-07 1.6291798e-06 5.9598679e-07 -1.2921663e-06 -0.0065616029 0 19683800 -0.0065616041 -0.0065616041 3.0532577e-07 1.585691e-06 5.8072535e-07 -1.250439e-06 -0.0065616041 0 19683900 -0.0065616052 -0.0065616052 2.9965257e-07 1.5435065e-06 5.6588361e-07 -1.2104324e-06 -0.0065616052 0 19684000 -0.0065616063 -0.0065616063 2.9399082e-07 1.5025845e-06 5.5145037e-07 -1.1720624e-06 -0.0065616063 0 19684100 -0.0065616073 -0.0065616073 2.8834986e-07 1.4628846e-06 5.3741467e-07 -1.1352497e-06 -0.0065616073 0 19684200 -0.0065616083 -0.0065616083 2.827381e-07 1.4243676e-06 5.2376579e-07 -1.099919e-06 -0.0065616083 0 19684300 -0.0065616093 -0.0065616093 2.7716306e-07 1.3869956e-06 5.1049319e-07 -1.0659997e-06 -0.0065616093 0 19684400 -0.0065616102 -0.0065616102 2.7163149e-07 1.3507323e-06 4.975866e-07 -1.0334244e-06 -0.0065616102 0 19684500 -0.0065616111 -0.0065616111 2.6614942e-07 1.3155422e-06 4.8503597e-07 -1.0021299e-06 -0.0065616111 0 19684600 -0.0065616119 -0.0065616119 2.6072217e-07 1.2813911e-06 4.7283148e-07 -9.7205605e-07 -0.0065616119 0 19684700 -0.0065616127 -0.0065616127 2.5535448e-07 1.248246e-06 4.6096354e-07 -9.4314609e-07 -0.0065616127 0 19684800 -0.0065616135 -0.0065616135 2.500505e-07 1.2160749e-06 4.4942278e-07 -9.1534619e-07 -0.0065616135 0 19684900 -0.0065616143 -0.0065616143 2.4481387e-07 1.184847e-06 4.3820006e-07 -8.8860544e-07 -0.0065616143 0 19685000 -0.006561615 -0.006561615 2.3964775e-07 1.1545323e-06 4.2728648e-07 -8.6287557e-07 -0.006561615 0 19685100 -0.0065616157 -0.0065616157 2.3455485e-07 1.1251021e-06 4.1667334e-07 -8.3811086e-07 -0.0065616157 0 19685200 -0.0065616164 -0.0065616164 2.295375e-07 1.0965282e-06 4.0635218e-07 -8.1426794e-07 -0.0065616164 0 19685300 -0.006561617 -0.006561617 2.2459763e-07 1.0687839e-06 3.9631472e-07 -7.9130571e-07 -0.006561617 0 19685400 -0.0065616177 -0.0065616177 2.1973686e-07 1.0418428e-06 3.8655294e-07 -7.6918515e-07 -0.0065616177 0 19685500 -0.0065616183 -0.0065616183 2.149565e-07 1.0156798e-06 3.7705898e-07 -7.4786926e-07 -0.0065616183 0 19685600 -0.0065616189 -0.0065616189 2.1025758e-07 9.902704e-07 3.6782524e-07 -7.273229e-07 -0.0065616189 0 19685700 -0.0065616194 -0.0065616194 2.0564087e-07 9.6559102e-07 3.5884429e-07 -7.0751271e-07 -0.0065616194 0 19685800 -0.00656162 -0.00656162 2.011069e-07 9.416188e-07 3.501089e-07 -6.8840701e-07 -0.00656162 0 19685900 -0.0065616205 -0.0065616205 1.96656e-07 9.1833162e-07 3.4161203e-07 -6.6997566e-07 -0.0065616205 0 19686000 -0.0065616211 -0.0065616211 1.9228831e-07 8.9570814e-07 3.3334687e-07 -6.5219008e-07 -0.0065616211 0 19686100 -0.0065616216 -0.0065616216 1.8800377e-07 8.7372764e-07 3.2530672e-07 -6.3502305e-07 -0.0065616216 0 19686200 -0.0065616221 -0.0065616221 1.8380222e-07 8.5237017e-07 3.1748517e-07 -6.1844867e-07 -0.0065616221 0 19686300 -0.0065616225 -0.0065616225 1.7968332e-07 8.3161636e-07 3.098759e-07 -6.024423e-07 -0.0065616225 0 19686400 -0.006561623 -0.006561623 1.7564658e-07 8.1144751e-07 3.024728e-07 -5.8698057e-07 -0.006561623 0 19686500 -0.0065616234 -0.0065616234 1.7169145e-07 7.9184553e-07 2.9526993e-07 -5.7204109e-07 -0.0065616234 0 19686600 -0.0065616239 -0.0065616239 1.6781726e-07 7.727929e-07 2.8826152e-07 -5.5760264e-07 -0.0065616239 0 19686700 -0.0065616243 -0.0065616243 1.6402321e-07 7.5427268e-07 2.8144197e-07 -5.4364501e-07 -0.0065616243 0 19686800 -0.0065616247 -0.0065616247 1.6030849e-07 7.362685e-07 2.7480582e-07 -5.3014886e-07 -0.0065616247 0 19686900 -0.0065616251 -0.0065616251 1.5667216e-07 7.1876449e-07 2.6834778e-07 -5.170958e-07 -0.0065616251 0 19687000 -0.0065616255 -0.0065616255 1.5311323e-07 7.0174532e-07 2.6206269e-07 -5.0446833e-07 -0.0065616255 0 19687100 -0.0065616259 -0.0065616259 1.4963068e-07 6.8519615e-07 2.5594558e-07 -4.9224969e-07 -0.0065616259 0 19687200 -0.0065616263 -0.0065616263 1.4622344e-07 6.6910262e-07 2.499916e-07 -4.8042391e-07 -0.0065616263 0 19687300 -0.0065616266 -0.0065616266 1.4289036e-07 6.5345084e-07 2.4419603e-07 -4.689758e-07 -0.0065616266 0 19687400 -0.006561627 -0.006561627 1.396303e-07 6.3822736e-07 2.385543e-07 -4.5789077e-07 -0.006561627 0 19687500 -0.0065616273 -0.0065616273 1.3644207e-07 6.2341917e-07 2.3306198e-07 -4.4715493e-07 -0.0065616273 0 19687600 -0.0065616277 -0.0065616277 1.3332447e-07 6.0901368e-07 2.2771475e-07 -4.3675502e-07 -0.0065616277 0 19687700 -0.006561628 -0.006561628 1.3027626e-07 5.949987e-07 2.2250844e-07 -4.2667836e-07 -0.006561628 0 19687800 -0.0065616283 -0.0065616283 1.272962e-07 5.8136244e-07 2.1743897e-07 -4.1691281e-07 -0.0065616283 0 19687900 -0.0065616286 -0.0065616286 1.2438304e-07 5.6809349e-07 2.1250242e-07 -4.0744678e-07 -0.0065616286 0 19688000 -0.006561629 -0.006561629 1.2153552e-07 5.551808e-07 2.0769496e-07 -3.9826919e-07 -0.006561629 0 19688100 -0.0065616293 -0.0065616293 1.1875238e-07 5.4261367e-07 2.0301288e-07 -3.893694e-07 -0.0065616293 0 19688200 -0.0065616296 -0.0065616296 1.1603234e-07 5.3038175e-07 1.9845257e-07 -3.8073729e-07 -0.0065616296 0 19688300 -0.0065616299 -0.0065616299 1.1337416e-07 5.1847504e-07 1.9401054e-07 -3.7236311e-07 -0.0065616299 0 19688400 -0.0065616301 -0.0065616301 1.1077655e-07 5.068838e-07 1.8968339e-07 -3.6423755e-07 -0.0065616301 0 19688500 -0.0065616304 -0.0065616304 1.0823827e-07 4.9559868e-07 1.8546785e-07 -3.5635171e-07 -0.0065616304 0 19688600 -0.0065616307 -0.0065616307 1.0575808e-07 4.8461056e-07 1.8136071e-07 -3.4869703e-07 -0.0065616307 0 19688700 -0.006561631 -0.006561631 1.0333473e-07 4.7391064e-07 1.7735887e-07 -3.4126533e-07 -0.006561631 0 19688800 -0.0065616313 -0.0065616313 1.00967e-07 4.6349041e-07 1.7345933e-07 -3.3404874e-07 -0.0065616313 0 19688900 -0.0065616315 -0.0065616315 9.865368e-08 4.5334161e-07 1.6965917e-07 -3.2703974e-07 -0.0065616315 0 19689000 -0.0065616318 -0.0065616318 9.6393566e-08 4.4345624e-07 1.6595557e-07 -3.2023111e-07 -0.0065616318 0 19689100 -0.006561632 -0.006561632 9.4185469e-08 4.3382656e-07 1.6234577e-07 -3.1361592e-07 -0.006561632 0 19689200 -0.0065616323 -0.0065616323 9.2028222e-08 4.2444509e-07 1.5882711e-07 -3.0718753e-07 -0.0065616323 0 19689300 -0.0065616325 -0.0065616325 8.9920685e-08 4.1530456e-07 1.5539702e-07 -3.0093953e-07 -0.0065616325 0 19689400 -0.0065616328 -0.0065616328 8.7861706e-08 4.0639795e-07 1.5205298e-07 -2.9486581e-07 -0.0065616328 0 19689500 -0.006561633 -0.006561633 8.585016e-08 3.9771841e-07 1.4879255e-07 -2.8896048e-07 -0.006561633 0 19689600 -0.0065616332 -0.0065616332 8.3884968e-08 3.892594e-07 1.4561338e-07 -2.8321788e-07 -0.0065616332 0 19689700 -0.0065616335 -0.0065616335 8.1965046e-08 3.8101451e-07 1.4251319e-07 -2.7763257e-07 -0.0065616335 0 19689800 -0.0065616337 -0.0065616337 8.0089313e-08 3.7297754e-07 1.3948974e-07 -2.7219934e-07 -0.0065616337 0 19689900 -0.0065616339 -0.0065616339 7.8256739e-08 3.6514249e-07 1.3654088e-07 -2.6691316e-07 -0.0065616339 0 19690000 -0.0065616342 -0.0065616342 7.6466303e-08 3.5750357e-07 1.3366453e-07 -2.617692e-07 -0.0065616342 0 19690100 -0.0065616344 -0.0065616344 7.4716988e-08 3.5005513e-07 1.3085865e-07 -2.5676282e-07 -0.0065616344 0 19690200 -0.0065616346 -0.0065616346 7.3007823e-08 3.4279174e-07 1.2812128e-07 -2.5188955e-07 -0.0065616346 0 19690300 -0.0065616348 -0.0065616348 7.1337838e-08 3.3570809e-07 1.254505e-07 -2.4714508e-07 -0.0065616348 0 19690400 -0.006561635 -0.006561635 6.9706088e-08 3.2879908e-07 1.2284448e-07 -2.4252529e-07 -0.006561635 0 19690500 -0.0065616352 -0.0065616352 6.8111642e-08 3.2205973e-07 1.2030138e-07 -2.3802618e-07 -0.0065616352 0 19690600 -0.0065616354 -0.0065616354 6.6553608e-08 3.1548525e-07 1.178195e-07 -2.3364393e-07 -0.0065616354 0 19690700 -0.0065616356 -0.0065616356 6.5031079e-08 3.0907095e-07 1.1539712e-07 -2.2937483e-07 -0.0065616356 0 19690800 -0.0065616358 -0.0065616358 6.3543212e-08 3.0281234e-07 1.1303262e-07 -2.2521533e-07 -0.0065616358 0 19690900 -0.006561636 -0.006561636 6.2089148e-08 2.9670504e-07 1.1072439e-07 -2.2116199e-07 -0.006561636 0 19691000 -0.0065616362 -0.0065616362 6.0668055e-08 2.9074479e-07 1.0847089e-07 -2.1721151e-07 -0.0065616362 0 19691100 -0.0065616364 -0.0065616364 5.9279116e-08 2.8492747e-07 1.0627061e-07 -2.1336073e-07 -0.0065616364 0 19691200 -0.0065616366 -0.0065616366 5.7921561e-08 2.7924911e-07 1.0412211e-07 -2.0960654e-07 -0.0065616366 0 19691259 -0.0065616367 -0.0065616367 5.7135e-08 2.7596248e-07 1.0287821e-07 -2.0743568e-07 -0.0065616367 0 Loop time of 43.851 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656153772792 -0.00656163672026 -0.00656163672215 Force two-norm initial, final = 3.49801e-05 1.3763e-06 Force max component initial, final = 3.10121e-05 2.14362e-07 Final line search alpha, max atom move = 1 2.14362e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0539 | 1.0539 | 1.0539 | 0.0 | 2.40 Output | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.18 Modify | 0.092631 | 0.092631 | 0.092631 | 0.0 | 0.21 Other | | 3.113 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19691259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19691259 -0.0065588229 -0.0065588229 0.0037549416 -0.0041140801 0.0032937277 0.012085177 -0.0065588229 0 19691300 -0.0065588331 -0.0065588331 1.1307908e-05 -0.00048706239 0.00016256026 0.00035842585 -0.0065588331 0 19691400 -0.0065588391 -0.0065588391 5.7951394e-07 4.5406054e-06 1.5674213e-06 -4.3694849e-06 -0.0065588391 0 19691500 -0.0065588447 -0.0065588447 5.8040452e-07 5.3594076e-06 7.1900018e-07 -4.3371942e-06 -0.0065588447 0 19691600 -0.0065588501 -0.0065588501 5.8064628e-07 5.2093751e-06 7.0100159e-07 -4.1684379e-06 -0.0065588501 0 19691700 -0.0065588551 -0.0065588551 5.798655e-07 5.0618014e-06 6.857369e-07 -4.0079418e-06 -0.0065588551 0 19691800 -0.0065588599 -0.0065588599 5.7816312e-07 4.9190425e-06 6.7070474e-07 -3.8552579e-06 -0.0065588599 0 19691900 -0.0065588645 -0.0065588645 5.7563235e-07 4.7809341e-06 6.5590744e-07 -3.7099445e-06 -0.0065588645 0 19692000 -0.0065588688 -0.0065588688 5.723589e-07 4.6473116e-06 6.4135303e-07 -3.5715879e-06 -0.0065588688 0 19692100 -0.0065588729 -0.0065588729 5.6842153e-07 4.5180163e-06 6.2704809e-07 -3.4397998e-06 -0.0065588729 0 19692200 -0.0065588768 -0.0065588768 5.6389256e-07 4.3928958e-06 6.12998e-07 -3.3142161e-06 -0.0065588768 0 19692300 -0.0065588806 -0.0065588806 5.5883839e-07 4.2718032e-06 5.9920695e-07 -3.1944949e-06 -0.0065588806 0 19692400 -0.0065588841 -0.0065588841 5.5331994e-07 4.1545973e-06 5.8567814e-07 -3.0803156e-06 -0.0065588841 0 19692500 -0.0065588875 -0.0065588875 5.4739305e-07 4.0411421e-06 5.7241383e-07 -2.9713768e-06 -0.0065588875 0 19692600 -0.0065588907 -0.0065588907 5.411089e-07 3.9313068e-06 5.5941543e-07 -2.8673955e-06 -0.0065588907 0 19692700 -0.0065588937 -0.0065588937 5.3451434e-07 3.8249653e-06 5.466836e-07 -2.7681058e-06 -0.0065588937 0 19692800 -0.0065588966 -0.0065588966 5.2765225e-07 3.7219962e-06 5.3421834e-07 -2.6732578e-06 -0.0065588966 0 19692900 -0.0065588994 -0.0065588994 5.205618e-07 3.6222828e-06 5.22019e-07 -2.5826164e-06 -0.0065588994 0 19693000 -0.0065589021 -0.0065589021 5.1327879e-07 3.5257124e-06 5.1008445e-07 -2.4959605e-06 -0.0065589021 0 19693100 -0.0065589046 -0.0065589046 5.0583587e-07 3.4321768e-06 4.98413e-07 -2.4130822e-06 -0.0065589046 0 19693200 -0.006558907 -0.006558907 4.9826283e-07 3.3415716e-06 4.8700262e-07 -2.3337857e-06 -0.006558907 0 19693300 -0.0065589094 -0.0065589094 4.9058674e-07 3.2537961e-06 4.7585081e-07 -2.2578867e-06 -0.0065589094 0 19693400 -0.0065589116 -0.0065589116 4.8283226e-07 3.1687536e-06 4.6495481e-07 -2.1852116e-06 -0.0065589116 0 19693500 -0.0065589137 -0.0065589137 4.7502177e-07 3.0863507e-06 4.5431153e-07 -2.1155969e-06 -0.0065589137 0 19693600 -0.0065589157 -0.0065589157 4.6717554e-07 3.0064974e-06 4.4391761e-07 -2.0488884e-06 -0.0065589157 0 19693700 -0.0065589177 -0.0065589177 4.5931195e-07 2.9291072e-06 4.337695e-07 -1.9849408e-06 -0.0065589177 0 19693800 -0.0065589196 -0.0065589196 4.5144759e-07 2.8540964e-06 4.2386346e-07 -1.9236171e-06 -0.0065589196 0 19693900 -0.0065589214 -0.0065589214 4.4359743e-07 2.7813846e-06 4.1419556e-07 -1.8647879e-06 -0.0065589214 0 19694000 -0.0065589231 -0.0065589231 4.3577493e-07 2.7108942e-06 4.0476176e-07 -1.8083311e-06 -0.0065589231 0 19694100 -0.0065589247 -0.0065589247 4.2799216e-07 2.6425503e-06 3.9555791e-07 -1.7541317e-06 -0.0065589247 0 19694200 -0.0065589263 -0.0065589263 4.2025995e-07 2.5762809e-06 3.8657974e-07 -1.7020808e-06 -0.0065589263 0 19694300 -0.0065589279 -0.0065589279 4.1258797e-07 2.5120166e-06 3.7782295e-07 -1.6520756e-06 -0.0065589279 0 19694400 -0.0065589293 -0.0065589293 4.0498477e-07 2.4496901e-06 3.6928314e-07 -1.6040189e-06 -0.0065589293 0 19694500 -0.0065589308 -0.0065589308 3.9745797e-07 2.3892369e-06 3.6095593e-07 -1.5578189e-06 -0.0065589308 0 19694600 -0.0065589321 -0.0065589321 3.9001426e-07 2.3305947e-06 3.5283686e-07 -1.5133888e-06 -0.0065589321 0 19694700 -0.0065589335 -0.0065589335 3.8265951e-07 2.2737033e-06 3.4492149e-07 -1.4706462e-06 -0.0065589335 0 19694800 -0.0065589347 -0.0065589347 3.7539884e-07 2.2185047e-06 3.3720537e-07 -1.4295136e-06 -0.0065589347 0 19694900 -0.006558936 -0.006558936 3.6823668e-07 2.1649431e-06 3.2968407e-07 -1.3899172e-06 -0.006558936 0 19695000 -0.0065589371 -0.0065589371 3.6117682e-07 2.1129645e-06 3.2235318e-07 -1.3517872e-06 -0.0065589371 0 19695100 -0.0065589383 -0.0065589383 3.5422248e-07 2.0625168e-06 3.1520831e-07 -1.3150576e-06 -0.0065589383 0 19695200 -0.0065589394 -0.0065589394 3.4737633e-07 2.0135498e-06 3.082451e-07 -1.2796659e-06 -0.0065589394 0 19695300 -0.0065589405 -0.0065589405 3.406406e-07 1.966015e-06 3.0145927e-07 -1.2455525e-06 -0.0065589405 0 19695400 -0.0065589415 -0.0065589415 3.3401703e-07 1.9198658e-06 2.9484653e-07 -1.2126612e-06 -0.0065589415 0 19695500 -0.0065589425 -0.0065589425 3.2750699e-07 1.8750569e-06 2.8840268e-07 -1.1809386e-06 -0.0065589425 0 19695600 -0.0065589435 -0.0065589435 3.2111151e-07 1.8315449e-06 2.8212359e-07 -1.1503339e-06 -0.0065589435 0 19695700 -0.0065589444 -0.0065589444 3.1483124e-07 1.7892876e-06 2.7600514e-07 -1.120799e-06 -0.0065589444 0 19695800 -0.0065589453 -0.0065589453 3.0866658e-07 1.7482446e-06 2.7004333e-07 -1.0922882e-06 -0.0065589453 0 19695900 -0.0065589462 -0.0065589462 3.0261763e-07 1.7083768e-06 2.642342e-07 -1.0647581e-06 -0.0065589462 0 19696000 -0.0065589471 -0.0065589471 2.9668426e-07 1.6696462e-06 2.5857386e-07 -1.0381672e-06 -0.0065589471 0 19696100 -0.0065589479 -0.0065589479 2.9086612e-07 1.6320164e-06 2.5305847e-07 -1.0124765e-06 -0.0065589479 0 19696200 -0.0065589487 -0.0065589487 2.8516267e-07 1.5954522e-06 2.4768431e-07 -9.8764846e-07 -0.0065589487 0 19696300 -0.0065589495 -0.0065589495 2.7957318e-07 1.5599195e-06 2.424477e-07 -9.6364764e-07 -0.0065589495 0 19696400 -0.0065589503 -0.0065589503 2.7409676e-07 1.5253854e-06 2.3734504e-07 -9.4044021e-07 -0.0065589503 0 19696500 -0.006558951 -0.006558951 2.6873242e-07 1.4918184e-06 2.3237282e-07 -9.1799398e-07 -0.006558951 0 19696600 -0.0065589517 -0.0065589517 2.63479e-07 1.4591877e-06 2.2752759e-07 -8.9627828e-07 -0.0065589517 0 19696700 -0.0065589524 -0.0065589524 2.5833526e-07 1.4274637e-06 2.2280598e-07 -8.752639e-07 -0.0065589524 0 19696800 -0.0065589531 -0.0065589531 2.5329984e-07 1.3966178e-06 2.1820468e-07 -8.54923e-07 -0.0065589531 0 19696900 -0.0065589538 -0.0065589538 2.4837132e-07 1.3666225e-06 2.1372049e-07 -8.3522904e-07 -0.0065589538 0 19697000 -0.0065589545 -0.0065589545 2.435482e-07 1.337451e-06 2.0935025e-07 -8.1615671e-07 -0.0065589545 0 19697100 -0.0065589551 -0.0065589551 2.388289e-07 1.3090776e-06 2.050909e-07 -7.9768185e-07 -0.0065589551 0 19697200 -0.0065589557 -0.0065589557 2.3421182e-07 1.2814774e-06 2.0093944e-07 -7.7978141e-07 -0.0065589557 0 19697300 -0.0065589563 -0.0065589563 2.296953e-07 1.2546263e-06 1.9689297e-07 -7.6243339e-07 -0.0065589563 0 19697400 -0.0065589569 -0.0065589569 2.2527763e-07 1.2285011e-06 1.929486e-07 -7.456168e-07 -0.0065589569 0 19697500 -0.0065589575 -0.0065589575 2.2095709e-07 1.2030792e-06 1.8910358e-07 -7.2931155e-07 -0.0065589575 0 19697600 -0.0065589581 -0.0065589581 2.1673194e-07 1.1783391e-06 1.853552e-07 -7.1349847e-07 -0.0065589581 0 19697700 -0.0065589586 -0.0065589586 2.126004e-07 1.1542596e-06 1.817008e-07 -6.9815923e-07 -0.0065589586 0 19697800 -0.0065589591 -0.0065589591 2.0856069e-07 1.1308205e-06 1.7813783e-07 -6.8327631e-07 -0.0065589591 0 19697900 -0.0065589597 -0.0065589597 2.0461104e-07 1.1080023e-06 1.7466379e-07 -6.6883293e-07 -0.0065589597 0 19698000 -0.0065589602 -0.0065589602 2.0074966e-07 1.0857858e-06 1.7127622e-07 -6.5481306e-07 -0.0065589602 0 19698100 -0.0065589607 -0.0065589607 1.9697476e-07 1.0641529e-06 1.6797276e-07 -6.4120136e-07 -0.0065589607 0 19698200 -0.0065589612 -0.0065589612 1.9328457e-07 1.0430857e-06 1.6475111e-07 -6.2798313e-07 -0.0065589612 0 19698300 -0.0065589617 -0.0065589617 1.896773e-07 1.0225672e-06 1.61609e-07 -6.151443e-07 -0.0065589617 0 19698400 -0.0065589621 -0.0065589621 1.861512e-07 1.0025807e-06 1.5854426e-07 -6.026714e-07 -0.0065589621 0 19698500 -0.0065589626 -0.0065589626 1.8270452e-07 9.8311033e-07 1.5555475e-07 -5.905515e-07 -0.0065589626 0 19698600 -0.006558963 -0.006558963 1.7933554e-07 9.6414045e-07 1.5263842e-07 -5.7877225e-07 -0.006558963 0 19698700 -0.0065589635 -0.0065589635 1.7604253e-07 9.4565613e-07 1.4979324e-07 -5.6732176e-07 -0.0065589635 0 19698800 -0.0065589639 -0.0065589639 1.7282381e-07 9.2764286e-07 1.4701725e-07 -5.5618866e-07 -0.0065589639 0 19698900 -0.0065589644 -0.0065589644 1.696777e-07 9.1008659e-07 1.4430856e-07 -5.4536205e-07 -0.0065589644 0 19699000 -0.0065589648 -0.0065589648 1.6660256e-07 8.929738e-07 1.4166533e-07 -5.3483144e-07 -0.0065589648 0 19699100 -0.0065589652 -0.0065589652 1.6359675e-07 8.762913e-07 1.3908574e-07 -5.2458679e-07 -0.0065589652 0 19699200 -0.0065589656 -0.0065589656 1.6065869e-07 8.6002644e-07 1.3656806e-07 -5.1461844e-07 -0.0065589656 0 19699300 -0.006558966 -0.006558966 1.5778678e-07 8.441669e-07 1.3411057e-07 -5.0491714e-07 -0.006558966 0 19699400 -0.0065589664 -0.0065589664 1.5497948e-07 8.2870078e-07 1.3171164e-07 -4.9547399e-07 -0.0065589664 0 19699500 -0.0065589667 -0.0065589667 1.5223526e-07 8.1361657e-07 1.2936966e-07 -4.8628044e-07 -0.0065589667 0 19699600 -0.0065589671 -0.0065589671 1.4955265e-07 7.9890314e-07 1.2708307e-07 -4.7732825e-07 -0.0065589671 0 19699700 -0.0065589675 -0.0065589675 1.4693017e-07 7.845497e-07 1.2485036e-07 -4.6860955e-07 -0.0065589675 0 19699800 -0.0065589678 -0.0065589678 1.4436637e-07 7.7054579e-07 1.2267006e-07 -4.6011674e-07 -0.0065589678 0 19699900 -0.0065589682 -0.0065589682 1.4185985e-07 7.5688135e-07 1.2054074e-07 -4.5184253e-07 -0.0065589682 0 19700000 -0.0065589686 -0.0065589686 1.3940923e-07 7.4354655e-07 1.18461e-07 -4.4377987e-07 -0.0065589686 0 19700100 -0.0065589689 -0.0065589689 1.3701315e-07 7.3053195e-07 1.1642952e-07 -4.3592202e-07 -0.0065589689 0 19700200 -0.0065589692 -0.0065589692 1.3467029e-07 7.1782836e-07 1.1444496e-07 -4.2826246e-07 -0.0065589692 0 19700300 -0.0065589696 -0.0065589696 1.3237934e-07 7.054269e-07 1.1250607e-07 -4.2079496e-07 -0.0065589696 0 19700400 -0.0065589699 -0.0065589699 1.3013905e-07 6.9331899e-07 1.106116e-07 -4.1351346e-07 -0.0065589699 0 19700500 -0.0065589702 -0.0065589702 1.2794816e-07 6.8149627e-07 1.0876036e-07 -4.0641216e-07 -0.0065589702 0 19700600 -0.0065589705 -0.0065589705 1.2580546e-07 6.699507e-07 1.0695118e-07 -3.9948548e-07 -0.0065589705 0 19700700 -0.0065589708 -0.0065589708 1.2370978e-07 6.5867444e-07 1.0518293e-07 -3.9272804e-07 -0.0065589708 0 19700800 -0.0065589711 -0.0065589711 1.2165994e-07 6.4765995e-07 1.0345451e-07 -3.8613463e-07 -0.0065589711 0 19700900 -0.0065589714 -0.0065589714 1.1965483e-07 6.3689987e-07 1.0176485e-07 -3.7970024e-07 -0.0065589714 0 19701000 -0.0065589717 -0.0065589717 1.1769332e-07 6.263871e-07 1.0011291e-07 -3.7342007e-07 -0.0065589717 0 19701100 -0.006558972 -0.006558972 1.1577435e-07 6.1611478e-07 9.8497708e-08 -3.6728943e-07 -0.006558972 0 19701200 -0.0065589723 -0.0065589723 1.1389685e-07 6.0607621e-07 9.6918235e-08 -3.6130389e-07 -0.0065589723 0 19701259 -0.0065589725 -0.0065589725 1.1280817e-07 6.0026048e-07 9.6002733e-08 -3.578387e-07 -0.0065589725 0 Loop time of 43.8337 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655882290418 -0.00655897248631 -0.00655897248914 Force two-norm initial, final = 3.5723e-05 1.68218e-06 Force max component initial, final = 3.19158e-05 3.68026e-07 Final line search alpha, max atom move = 1 3.68026e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.816 | 39.816 | 39.816 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83317 | 0.83317 | 0.83317 | 0.0 | 1.90 Output | 0.023713 | 0.023713 | 0.023713 | 0.0 | 0.05 Modify | 0.010812 | 0.010812 | 0.010812 | 0.0 | 0.02 Other | | 3.15 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19701259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19701259 -0.0065563267 -0.0065563267 0.0035745397 -0.0039262322 0.0026940855 0.011955766 -0.0065563267 0 19701300 -0.0065563364 -0.0065563364 1.1040843e-05 -0.00044801716 0.0001247707 0.00035636899 -0.0065563364 0 19701400 -0.0065563423 -0.0065563423 7.5222295e-07 5.9623905e-06 1.0003075e-06 -4.7060291e-06 -0.0065563423 0 19701500 -0.006556348 -0.006556348 7.4703241e-07 6.6348526e-06 2.6883016e-07 -4.6625855e-06 -0.006556348 0 19701600 -0.0065563533 -0.0065563533 7.4130483e-07 6.4499187e-06 2.6408126e-07 -4.4900854e-06 -0.0065563533 0 19701700 -0.0065563583 -0.0065563583 7.3483856e-07 6.2689957e-06 2.6135447e-07 -4.3258344e-06 -0.0065563583 0 19701800 -0.0065563632 -0.0065563632 7.2772052e-07 6.0940889e-06 2.5844834e-07 -4.1693757e-06 -0.0065563632 0 19701900 -0.0065563677 -0.0065563677 7.2003007e-07 5.9249836e-06 2.5538109e-07 -4.0202745e-06 -0.0065563677 0 19702000 -0.0065563721 -0.0065563721 7.118398e-07 5.7614675e-06 2.5217513e-07 -3.8781232e-06 -0.0065563721 0 19702100 -0.0065563763 -0.0065563763 7.0321605e-07 5.6033367e-06 2.4885092e-07 -3.7425394e-06 -0.0065563763 0 19702200 -0.0065563802 -0.0065563802 6.9421938e-07 5.4503954e-06 2.4542707e-07 -3.6131643e-06 -0.0065563802 0 19702300 -0.006556384 -0.006556384 6.8490505e-07 5.3024556e-06 2.4192054e-07 -3.489661e-06 -0.006556384 0 19702400 -0.0065563876 -0.0065563876 6.7532343e-07 5.1593366e-06 2.3834674e-07 -3.371713e-06 -0.0065563876 0 19702500 -0.0065563911 -0.0065563911 6.6552034e-07 5.0208648e-06 2.347196e-07 -3.2590234e-06 -0.0065563911 0 19702600 -0.0065563944 -0.0065563944 6.5553753e-07 4.8868734e-06 2.3105184e-07 -3.1513126e-06 -0.0065563944 0 19702700 -0.0065563976 -0.0065563976 6.4541286e-07 4.757202e-06 2.2735492e-07 -3.0483183e-06 -0.0065563976 0 19702800 -0.0065564006 -0.0065564006 6.3518072e-07 4.6316965e-06 2.2363919e-07 -2.9497935e-06 -0.0065564006 0 19702900 -0.0065564035 -0.0065564035 6.2487224e-07 4.5102087e-06 2.1991403e-07 -2.855506e-06 -0.0065564035 0 19703000 -0.0065564063 -0.0065564063 6.145156e-07 4.392596e-06 2.1618785e-07 -2.7652371e-06 -0.0065564063 0 19703100 -0.0065564089 -0.0065564089 6.0413624e-07 4.2787216e-06 2.1246823e-07 -2.6787811e-06 -0.0065564089 0 19703200 -0.0065564115 -0.0065564115 5.9375708e-07 4.1684534e-06 2.0876196e-07 -2.5959442e-06 -0.0065564115 0 19703300 -0.006556414 -0.006556414 5.8339873e-07 4.0616648e-06 2.0507511e-07 -2.5165437e-06 -0.006556414 0 19703400 -0.0065564163 -0.0065564163 5.730797e-07 3.9582338e-06 2.0141308e-07 -2.4404078e-06 -0.0065564163 0 19703500 -0.0065564186 -0.0065564186 5.6281655e-07 3.8580431e-06 1.9778069e-07 -2.3673741e-06 -0.0065564186 0 19703600 -0.0065564208 -0.0065564208 5.5262405e-07 3.7609796e-06 1.9418221e-07 -2.2972897e-06 -0.0065564208 0 19703700 -0.0065564229 -0.0065564229 5.4251533e-07 3.6669348e-06 1.9062137e-07 -2.2300102e-06 -0.0065564229 0 19703800 -0.0065564249 -0.0065564249 5.3250204e-07 3.575804e-06 1.8710147e-07 -2.1653993e-06 -0.0065564249 0 19703900 -0.0065564268 -0.0065564268 5.2259444e-07 3.4874865e-06 1.8362539e-07 -2.1033286e-06 -0.0065564268 0 19704000 -0.0065564287 -0.0065564287 5.1280155e-07 3.4018854e-06 1.801956e-07 -2.0436764e-06 -0.0065564287 0 19704100 -0.0065564306 -0.0065564306 5.0313122e-07 3.3189074e-06 1.7681424e-07 -1.986328e-06 -0.0065564306 0 19704200 -0.0065564323 -0.0065564323 4.9359027e-07 3.2384626e-06 1.7348312e-07 -1.9311749e-06 -0.0065564323 0 19704300 -0.006556434 -0.006556434 4.8418457e-07 3.1604644e-06 1.7020377e-07 -1.8781145e-06 -0.006556434 0 19704400 -0.0065564356 -0.0065564356 4.7491907e-07 3.0848295e-06 1.6697743e-07 -1.8270497e-06 -0.0065564356 0 19704500 -0.0065564372 -0.0065564372 4.6579798e-07 3.0114776e-06 1.6380513e-07 -1.7778888e-06 -0.0065564372 0 19704600 -0.0065564388 -0.0065564388 4.5682475e-07 2.9403314e-06 1.6068766e-07 -1.7305448e-06 -0.0065564388 0 19704700 -0.0065564402 -0.0065564402 4.4800219e-07 2.8713163e-06 1.5762562e-07 -1.6849354e-06 -0.0065564402 0 19704800 -0.0065564417 -0.0065564417 4.3933247e-07 2.8043605e-06 1.5461943e-07 -1.6409825e-06 -0.0065564417 0 19704900 -0.0065564431 -0.0065564431 4.3081729e-07 2.7393949e-06 1.5166936e-07 -1.5986124e-06 -0.0065564431 0 19705000 -0.0065564444 -0.0065564444 4.2245778e-07 2.6763528e-06 1.4877549e-07 -1.557755e-06 -0.0065564444 0 19705100 -0.0065564458 -0.0065564458 4.1425468e-07 2.6151699e-06 1.4593784e-07 -1.5183437e-06 -0.0065564458 0 19705200 -0.006556447 -0.006556447 4.062083e-07 2.5557843e-06 1.4315625e-07 -1.4803157e-06 -0.006556447 0 19705300 -0.0065564483 -0.0065564483 3.9831859e-07 2.4981363e-06 1.4043048e-07 -1.443611e-06 -0.0065564483 0 19705400 -0.0065564495 -0.0065564495 3.9058521e-07 2.4421683e-06 1.377602e-07 -1.4081729e-06 -0.0065564495 0 19705500 -0.0065564506 -0.0065564506 3.8300746e-07 2.3878248e-06 1.3514498e-07 -1.3739474e-06 -0.0065564506 0 19705600 -0.0065564518 -0.0065564518 3.7558445e-07 2.3350523e-06 1.3258433e-07 -1.3408832e-06 -0.0065564518 0 19705700 -0.0065564529 -0.0065564529 3.6831501e-07 2.2837991e-06 1.3007769e-07 -1.3089318e-06 -0.0065564529 0 19705800 -0.006556454 -0.006556454 3.611978e-07 2.2340157e-06 1.2762445e-07 -1.2780467e-06 -0.006556454 0 19705900 -0.006556455 -0.006556455 3.5423126e-07 2.1856538e-06 1.2522393e-07 -1.2481839e-06 -0.006556455 0 19706000 -0.006556456 -0.006556456 3.474137e-07 2.1386672e-06 1.2287542e-07 -1.2193015e-06 -0.006556456 0 19706100 -0.006556457 -0.006556457 3.4074327e-07 2.0930113e-06 1.2057818e-07 -1.1913597e-06 -0.006556457 0 19706200 -0.006556458 -0.006556458 3.34218e-07 2.0486429e-06 1.183314e-07 -1.1643203e-06 -0.006556458 0 19706300 -0.006556459 -0.006556459 3.2783583e-07 2.0055205e-06 1.161343e-07 -1.1381473e-06 -0.006556459 0 19706400 -0.0065564599 -0.0065564599 3.2159458e-07 1.9636039e-06 1.1398603e-07 -1.1128062e-06 -0.0065564599 0 19706500 -0.0065564608 -0.0065564608 3.1549203e-07 1.9228544e-06 1.1188575e-07 -1.0882641e-06 -0.0065564608 0 19706600 -0.0065564617 -0.0065564617 3.0952587e-07 1.8832347e-06 1.0983259e-07 -1.0644897e-06 -0.0065564617 0 19706700 -0.0065564625 -0.0065564625 3.0369374e-07 1.8447087e-06 1.0782568e-07 -1.0414532e-06 -0.0065564625 0 19706800 -0.0065564634 -0.0065564634 2.9799324e-07 1.8072415e-06 1.0586412e-07 -1.0191259e-06 -0.0065564634 0 19706900 -0.0065564642 -0.0065564642 2.9242193e-07 1.7707996e-06 1.0394701e-07 -9.9748084e-07 -0.0065564642 0 19707000 -0.006556465 -0.006556465 2.8697738e-07 1.7353505e-06 1.0207349e-07 -9.7649188e-07 -0.006556465 0 19707100 -0.0065564658 -0.0065564658 2.816571e-07 1.7008629e-06 1.0024265e-07 -9.5613425e-07 -0.0065564658 0 19707200 -0.0065564666 -0.0065564666 2.764586e-07 1.6673065e-06 9.8453583e-08 -9.3638428e-07 -0.0065564666 0 19707300 -0.0065564673 -0.0065564673 2.7137942e-07 1.6346521e-06 9.6705414e-08 -9.1721929e-07 -0.0065564673 0 19707400 -0.0065564681 -0.0065564681 2.6641704e-07 1.6028716e-06 9.4997247e-08 -8.9861766e-07 -0.0065564681 0 19707500 -0.0065564688 -0.0065564688 2.6156903e-07 1.5719375e-06 9.3328226e-08 -8.8055867e-07 -0.0065564688 0 19707600 -0.0065564695 -0.0065564695 2.5683289e-07 1.5418237e-06 9.1697447e-08 -8.6302252e-07 -0.0065564695 0 19707700 -0.0065564702 -0.0065564702 2.5220619e-07 1.5125048e-06 9.0104074e-08 -8.4599025e-07 -0.0065564702 0 19707800 -0.0065564709 -0.0065564709 2.4768652e-07 1.483956e-06 8.8547253e-08 -8.2944374e-07 -0.0065564709 0 19707900 -0.0065564715 -0.0065564715 2.4327144e-07 1.4561538e-06 8.7026116e-08 -8.1336561e-07 -0.0065564715 0 19708000 -0.0065564722 -0.0065564722 2.389586e-07 1.4290752e-06 8.5539865e-08 -7.9773925e-07 -0.0065564722 0 19708100 -0.0065564728 -0.0065564728 2.3474565e-07 1.402698e-06 8.4087654e-08 -7.8254869e-07 -0.0065564728 0 19708200 -0.0065564735 -0.0065564735 2.3063027e-07 1.3770008e-06 8.2668708e-08 -7.6777868e-07 -0.0065564735 0 19708300 -0.0065564741 -0.0065564741 2.2661018e-07 1.3519629e-06 8.1282202e-08 -7.5341459e-07 -0.0065564741 0 19708400 -0.0065564747 -0.0065564747 2.2268311e-07 1.3275644e-06 7.9927375e-08 -7.394424e-07 -0.0065564747 0 19708500 -0.0065564753 -0.0065564753 2.1884688e-07 1.3037858e-06 7.8603456e-08 -7.2584861e-07 -0.0065564753 0 19708600 -0.0065564759 -0.0065564759 2.1509928e-07 1.2806085e-06 7.7309698e-08 -7.1262034e-07 -0.0065564759 0 19708700 -0.0065564765 -0.0065564765 2.1143819e-07 1.2580144e-06 7.6045353e-08 -6.9974519e-07 -0.0065564765 0 19708800 -0.006556477 -0.006556477 2.0786151e-07 1.2359861e-06 7.4809717e-08 -6.8721127e-07 -0.006556477 0 19708900 -0.0065564776 -0.0065564776 2.0436717e-07 1.2145066e-06 7.3602069e-08 -6.7500714e-07 -0.0065564776 0 19709000 -0.0065564781 -0.0065564781 2.0095315e-07 1.1935596e-06 7.2421708e-08 -6.6312186e-07 -0.0065564781 0 19709100 -0.0065564787 -0.0065564787 1.9761748e-07 1.1731293e-06 7.126798e-08 -6.5154488e-07 -0.0065564787 0 19709200 -0.0065564792 -0.0065564792 1.9435819e-07 1.1532005e-06 7.014019e-08 -6.4026609e-07 -0.0065564792 0 19709300 -0.0065564797 -0.0065564797 1.9117343e-07 1.1337583e-06 6.9037714e-08 -6.2927571e-07 -0.0065564797 0 19709400 -0.0065564802 -0.0065564802 1.880613e-07 1.1147884e-06 6.7959921e-08 -6.1856443e-07 -0.0065564802 0 19709500 -0.0065564807 -0.0065564807 1.8501999e-07 1.0962771e-06 6.690616e-08 -6.0812325e-07 -0.0065564807 0 19709600 -0.0065564812 -0.0065564812 1.8204772e-07 1.0782108e-06 6.5875844e-08 -5.9794352e-07 -0.0065564812 0 19709700 -0.0065564817 -0.0065564817 1.7914276e-07 1.0605768e-06 6.4868381e-08 -5.880169e-07 -0.0065564817 0 19709800 -0.0065564822 -0.0065564822 1.763034e-07 1.0433624e-06 6.3883199e-08 -5.7833538e-07 -0.0065564822 0 19709900 -0.0065564827 -0.0065564827 1.73528e-07 1.0265555e-06 6.2919732e-08 -5.6889127e-07 -0.0065564827 0 19710000 -0.0065564831 -0.0065564831 1.708149e-07 1.0101444e-06 6.1977415e-08 -5.5967713e-07 -0.0065564831 0 19710100 -0.0065564836 -0.0065564836 1.6816256e-07 9.9411777e-07 6.1055714e-08 -5.5068581e-07 -0.0065564836 0 19710200 -0.006556484 -0.006556484 1.655694e-07 9.7846452e-07 6.0154127e-08 -5.4191043e-07 -0.006556484 0 19710300 -0.0065564845 -0.0065564845 1.6303394e-07 9.6317407e-07 5.9272121e-08 -5.3334436e-07 -0.0065564845 0 19710400 -0.0065564849 -0.0065564849 1.6055471e-07 9.482361e-07 5.8409209e-08 -5.2498119e-07 -0.0065564849 0 19710500 -0.0065564854 -0.0065564854 1.5813024e-07 9.3364062e-07 5.7564894e-08 -5.1681479e-07 -0.0065564854 0 19710600 -0.0065564858 -0.0065564858 1.5575917e-07 9.1937799e-07 5.6738717e-08 -5.0883919e-07 -0.0065564858 0 19710700 -0.0065564862 -0.0065564862 1.5344013e-07 9.0543885e-07 5.5930217e-08 -5.0104869e-07 -0.0065564862 0 19710800 -0.0065564866 -0.0065564866 1.5117177e-07 8.9181414e-07 5.5138926e-08 -4.9343775e-07 -0.0065564866 0 19710900 -0.006556487 -0.006556487 1.4895281e-07 8.7849507e-07 5.4364428e-08 -4.8600106e-07 -0.006556487 0 19711000 -0.0065564874 -0.0065564874 1.46782e-07 8.6547315e-07 5.3606288e-08 -4.7873345e-07 -0.0065564874 0 19711100 -0.0065564878 -0.0065564878 1.4465809e-07 8.5274016e-07 5.2864093e-08 -4.7163e-07 -0.0065564878 0 19711200 -0.0065564882 -0.0065564882 1.4257988e-07 8.4028811e-07 5.2137431e-08 -4.646859e-07 -0.0065564882 0 19711259 -0.0065564884 -0.0065564884 1.4137471e-07 8.3307003e-07 5.1715841e-08 -4.6066174e-07 -0.0065564884 0 Loop time of 43.8554 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655632667149 -0.00655648844444 -0.00655648844829 Force two-norm initial, final = 3.49111e-05 1.96253e-06 Force max component initial, final = 3.15818e-05 4.78947e-07 Final line search alpha, max atom move = 1 4.78947e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.395 | 39.395 | 39.395 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.228 | 1.228 | 1.228 | 0.0 | 2.80 Output | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 0.01 Modify | 0.05165 | 0.05165 | 0.05165 | 0.0 | 0.12 Other | | 3.177 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19711259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19711259 -0.0065538853 -0.0065538853 0.003599984 -0.0029288549 0.0026252315 0.011103575 -0.0065538853 0 19711300 -0.0065538933 -0.0065538933 1.1179286e-05 -0.00037953182 9.5260386e-05 0.00031780929 -0.0065538933 0 19711400 -0.0065538984 -0.0065538984 8.5918352e-07 6.440489e-06 5.4967876e-07 -4.4126172e-06 -0.0065538984 0 19711500 -0.0065539032 -0.0065539032 8.4791861e-07 6.9617882e-06 -4.7097762e-08 -4.3709346e-06 -0.0065539032 0 19711600 -0.0065539078 -0.0065539078 8.3636623e-07 6.7712392e-06 -4.3624745e-08 -4.2185158e-06 -0.0065539078 0 19711700 -0.0065539122 -0.0065539122 8.2447118e-07 6.5852551e-06 -3.8708066e-08 -4.0731335e-06 -0.0065539122 0 19711800 -0.0065539164 -0.0065539164 8.1229336e-07 6.4054529e-06 -3.4173841e-08 -3.934399e-06 -0.0065539164 0 19711900 -0.0065539204 -0.0065539204 7.9988667e-07 6.2316096e-06 -2.9998613e-08 -3.801951e-06 -0.0065539204 0 19712000 -0.0065539242 -0.0065539242 7.873e-07 6.063506e-06 -2.6155693e-08 -3.6754503e-06 -0.0065539242 0 19712100 -0.0065539279 -0.0065539279 7.7457764e-07 5.9009316e-06 -2.2620355e-08 -3.5545783e-06 -0.0065539279 0 19712200 -0.0065539314 -0.0065539314 7.6175965e-07 5.7436846e-06 -1.9369699e-08 -3.4390359e-06 -0.0065539314 0 19712300 -0.0065539347 -0.0065539347 7.4888222e-07 5.5915709e-06 -1.6382464e-08 -3.3285418e-06 -0.0065539347 0 19712400 -0.0065539379 -0.0065539379 7.3597797e-07 5.4444043e-06 -1.3639002e-08 -3.2228314e-06 -0.0065539379 0 19712500 -0.006553941 -0.006553941 7.2307625e-07 5.3020058e-06 -1.1121082e-08 -3.121656e-06 -0.006553941 0 19712600 -0.006553944 -0.006553944 7.102034e-07 5.1642036e-06 -8.8118053e-09 -3.0247816e-06 -0.006553944 0 19712700 -0.0065539468 -0.0065539468 6.9738304e-07 5.0308324e-06 -6.6955158e-09 -2.9319878e-06 -0.0065539468 0 19712800 -0.0065539495 -0.0065539495 6.8463622e-07 4.9017336e-06 -4.7577208e-09 -2.8430672e-06 -0.0065539495 0 19712900 -0.0065539522 -0.0065539522 6.7198172e-07 4.7767545e-06 -2.9849584e-09 -2.7578244e-06 -0.0065539522 0 19713000 -0.0065539547 -0.0065539547 6.5943619e-07 4.6557486e-06 -1.3647883e-09 -2.6760753e-06 -0.0065539547 0 19713100 -0.0065539572 -0.0065539572 6.4701433e-07 4.5385748e-06 1.1433425e-10 -2.5976462e-06 -0.0065539572 0 19713200 -0.0065539595 -0.0065539595 6.3472908e-07 4.4250976e-06 1.4630974e-09 -2.5223734e-06 -0.0065539595 0 19713300 -0.0065539618 -0.0065539618 6.2259178e-07 4.3151865e-06 2.6914286e-09 -2.4501026e-06 -0.0065539618 0 19713400 -0.006553964 -0.006553964 6.1061226e-07 4.2087162e-06 3.8084973e-09 -2.380688e-06 -0.006553964 0 19713500 -0.0065539661 -0.0065539661 5.9879903e-07 4.1055662e-06 4.8228214e-09 -2.3139919e-06 -0.0065539661 0 19713600 -0.0065539681 -0.0065539681 5.8715934e-07 4.0056203e-06 5.7422798e-09 -2.2498846e-06 -0.0065539681 0 19713700 -0.0065539701 -0.0065539701 5.7569936e-07 3.908767e-06 6.574183e-09 -2.1882431e-06 -0.0065539701 0 19713800 -0.006553972 -0.006553972 5.6442419e-07 3.8148987e-06 7.3252862e-09 -2.1289514e-06 -0.006553972 0 19713900 -0.0065539739 -0.0065539739 5.5333805e-07 3.7239122e-06 8.0018773e-09 -2.0718999e-06 -0.0065539739 0 19714000 -0.0065539757 -0.0065539757 5.4244431e-07 3.6357079e-06 8.6097494e-09 -2.0169847e-06 -0.0065539757 0 19714100 -0.0065539774 -0.0065539774 5.3174555e-07 3.55019e-06 9.1542926e-09 -1.9641076e-06 -0.0065539774 0 19714200 -0.0065539791 -0.0065539791 5.212437e-07 3.4672664e-06 9.6404958e-09 -1.9131758e-06 -0.0065539791 0 19714300 -0.0065539807 -0.0065539807 5.1094004e-07 3.3868482e-06 1.0072957e-08 -1.864101e-06 -0.0065539807 0 19714400 -0.0065539823 -0.0065539823 5.008353e-07 3.30885e-06 1.0455966e-08 -1.8168e-06 -0.0065539823 0 19714500 -0.0065539839 -0.0065539839 4.9092967e-07 3.2331894e-06 1.0793466e-08 -1.7711938e-06 -0.0065539839 0 19714600 -0.0065539854 -0.0065539854 4.8122295e-07 3.1597871e-06 1.1089137e-08 -1.7272074e-06 -0.0065539854 0 19714700 -0.0065539868 -0.0065539868 4.7171447e-07 3.0885668e-06 1.1346361e-08 -1.6847698e-06 -0.0065539868 0 19714800 -0.0065539882 -0.0065539882 4.6240323e-07 3.0194549e-06 1.1568276e-08 -1.6438135e-06 -0.0065539882 0 19714900 -0.0065539896 -0.0065539896 4.5328789e-07 2.9523805e-06 1.17578e-08 -1.6042747e-06 -0.0065539896 0 19715000 -0.006553991 -0.006553991 4.4436683e-07 2.8872753e-06 1.1917623e-08 -1.5660925e-06 -0.006553991 0 19715100 -0.0065539923 -0.0065539923 4.3563817e-07 2.8240735e-06 1.205023e-08 -1.5292092e-06 -0.0065539923 0 19715200 -0.0065539935 -0.0065539935 4.270998e-07 2.7627117e-06 1.2157909e-08 -1.4935702e-06 -0.0065539935 0 19715300 -0.0065539948 -0.0065539948 4.1874941e-07 2.7031286e-06 1.2242807e-08 -1.4591232e-06 -0.0065539948 0 19715400 -0.006553996 -0.006553996 4.1058455e-07 2.6452654e-06 1.2306899e-08 -1.4258187e-06 -0.006553996 0 19715500 -0.0065539972 -0.0065539972 4.0260257e-07 2.5890653e-06 1.2351979e-08 -1.3936096e-06 -0.0065539972 0 19715600 -0.0065539984 -0.0065539984 3.9480072e-07 2.5344736e-06 1.2379755e-08 -1.3624511e-06 -0.0065539984 0 19715700 -0.0065539995 -0.0065539995 3.8717615e-07 2.4814372e-06 1.2391763e-08 -1.3323006e-06 -0.0065539995 0 19715800 -0.0065540006 -0.0065540006 3.7972591e-07 2.4299055e-06 1.2389455e-08 -1.3031173e-06 -0.0065540006 0 19715900 -0.0065540017 -0.0065540017 3.7244696e-07 2.3798293e-06 1.2374158e-08 -1.2748625e-06 -0.0065540017 0 19716000 -0.0065540027 -0.0065540027 3.6533622e-07 2.3311611e-06 1.234708e-08 -1.2474995e-06 -0.0065540027 0 19716100 -0.0065540038 -0.0065540038 3.5839055e-07 2.2838553e-06 1.2309365e-08 -1.220993e-06 -0.0065540038 0 19716200 -0.0065540048 -0.0065540048 3.516068e-07 2.2378679e-06 1.2262051e-08 -1.1953095e-06 -0.0065540048 0 19716300 -0.0065540058 -0.0065540058 3.4498174e-07 2.1931562e-06 1.220611e-08 -1.1704171e-06 -0.0065540058 0 19716400 -0.0065540068 -0.0065540068 3.3851218e-07 2.1496794e-06 1.214241e-08 -1.1462852e-06 -0.0065540068 0 19716500 -0.0065540077 -0.0065540077 3.321949e-07 2.1073977e-06 1.2071788e-08 -1.1228848e-06 -0.0065540077 0 19716600 -0.0065540086 -0.0065540086 3.2602667e-07 2.0662731e-06 1.1994977e-08 -1.100188e-06 -0.0065540086 0 19716700 -0.0065540096 -0.0065540096 3.2000431e-07 2.0262685e-06 1.1912689e-08 -1.0781683e-06 -0.0065540096 0 19716800 -0.0065540104 -0.0065540104 3.1412461e-07 1.9873486e-06 1.1825546e-08 -1.0568003e-06 -0.0065540104 0 19716900 -0.0065540113 -0.0065540113 3.083844e-07 1.9494788e-06 1.1734148e-08 -1.0360597e-06 -0.0065540113 0 19717000 -0.0065540122 -0.0065540122 3.0278053e-07 1.9126261e-06 1.163903e-08 -1.0159235e-06 -0.0065540122 0 19717100 -0.006554013 -0.006554013 2.9730989e-07 1.8767584e-06 1.1540686e-08 -9.9636937e-07 -0.006554013 0 19717200 -0.0065540139 -0.0065540139 2.9196939e-07 1.8418448e-06 1.1439556e-08 -9.7737616e-07 -0.0065540139 0 19717300 -0.0065540147 -0.0065540147 2.8675598e-07 1.8078555e-06 1.1336074e-08 -9.5892359e-07 -0.0065540147 0 19717400 -0.0065540155 -0.0065540155 2.8166667e-07 1.7747616e-06 1.1230621e-08 -9.4099221e-07 -0.0065540155 0 19717500 -0.0065540163 -0.0065540163 2.7669849e-07 1.7425354e-06 1.1123539e-08 -9.2356344e-07 -0.0065540163 0 19717600 -0.0065540171 -0.0065540171 2.7184852e-07 1.7111499e-06 1.1015159e-08 -9.0661946e-07 -0.0065540171 0 19717700 -0.0065540178 -0.0065540178 2.6711388e-07 1.6805791e-06 1.090575e-08 -8.9014321e-07 -0.0065540178 0 19717800 -0.0065540186 -0.0065540186 2.6249177e-07 1.650798e-06 1.0795598e-08 -8.7411834e-07 -0.0065540186 0 19717900 -0.0065540193 -0.0065540193 2.579794e-07 1.6217824e-06 1.0684939e-08 -8.5852916e-07 -0.0065540193 0 19718000 -0.00655402 -0.00655402 2.5357405e-07 1.5935088e-06 1.0573995e-08 -8.4336066e-07 -0.00655402 0 19718100 -0.0065540207 -0.0065540207 2.4927306e-07 1.5659546e-06 1.0462969e-08 -8.2859837e-07 -0.0065540207 0 19718200 -0.0065540214 -0.0065540214 2.450738e-07 1.5390979e-06 1.0352045e-08 -8.142285e-07 -0.0065540214 0 19718300 -0.0065540221 -0.0065540221 2.4097372e-07 1.5129176e-06 1.0241373e-08 -8.0023777e-07 -0.0065540221 0 19718400 -0.0065540228 -0.0065540228 2.369703e-07 1.4873932e-06 1.0131122e-08 -7.8661342e-07 -0.0065540228 0 19718500 -0.0065540235 -0.0065540235 2.3306108e-07 1.4625051e-06 1.0021409e-08 -7.7334321e-07 -0.0065540235 0 19718600 -0.0065540241 -0.0065540241 2.2924367e-07 1.438234e-06 9.9123682e-09 -7.6041542e-07 -0.0065540241 0 19718700 -0.0065540248 -0.0065540248 2.2551569e-07 1.4145617e-06 9.8040851e-09 -7.4781872e-07 -0.0065540248 0 19718800 -0.0065540254 -0.0065540254 2.2187486e-07 1.3914702e-06 9.6966845e-09 -7.3554229e-07 -0.0065540254 0 19718900 -0.0065540261 -0.0065540261 2.1831895e-07 1.3689423e-06 9.5902406e-09 -7.2357567e-07 -0.0065540261 0 19719000 -0.0065540267 -0.0065540267 2.1484575e-07 1.3469613e-06 9.4848356e-09 -7.1190886e-07 -0.0065540267 0 19719100 -0.0065540273 -0.0065540273 2.1145311e-07 1.325511e-06 9.3805295e-09 -7.005322e-07 -0.0065540273 0 19719200 -0.0065540279 -0.0065540279 2.0813895e-07 1.3045759e-06 9.2773709e-09 -6.8943644e-07 -0.0065540279 0 19719300 -0.0065540285 -0.0065540285 2.0490124e-07 1.2841409e-06 9.1754359e-09 -6.7861263e-07 -0.0065540285 0 19719400 -0.0065540291 -0.0065540291 2.0173797e-07 1.2641914e-06 9.0747547e-09 -6.6805219e-07 -0.0065540291 0 19719500 -0.0065540297 -0.0065540297 1.9864722e-07 1.2447131e-06 8.975362e-09 -6.5774686e-07 -0.0065540297 0 19719600 -0.0065540302 -0.0065540302 1.9562708e-07 1.2256926e-06 8.8773034e-09 -6.4768869e-07 -0.0065540302 0 19719700 -0.0065540308 -0.0065540308 1.926757e-07 1.2071165e-06 8.7805896e-09 -6.3787002e-07 -0.0065540308 0 19719800 -0.0065540313 -0.0065540313 1.8979131e-07 1.1889721e-06 8.685262e-09 -6.2828344e-07 -0.0065540313 0 19719900 -0.0065540319 -0.0065540319 1.8697215e-07 1.171247e-06 8.5913281e-09 -6.1892186e-07 -0.0065540319 0 19720000 -0.0065540324 -0.0065540324 1.8421649e-07 1.1539291e-06 8.4987895e-09 -6.0977843e-07 -0.0065540324 0 19720100 -0.006554033 -0.006554033 1.815227e-07 1.1370069e-06 8.4076894e-09 -6.0084654e-07 -0.006554033 0 19720200 -0.0065540335 -0.0065540335 1.7888913e-07 1.1204692e-06 8.317988e-09 -5.921198e-07 -0.0065540335 0 19720300 -0.006554034 -0.006554034 1.7631422e-07 1.1043051e-06 8.2297139e-09 -5.8359213e-07 -0.006554034 0 19720400 -0.0065540345 -0.0065540345 1.7379645e-07 1.088504e-06 8.1428834e-09 -5.7525755e-07 -0.0065540345 0 19720500 -0.006554035 -0.006554035 1.713343e-07 1.0730558e-06 8.0574659e-09 -5.6711037e-07 -0.006554035 0 19720600 -0.0065540355 -0.0065540355 1.6892633e-07 1.0579506e-06 7.9734723e-09 -5.5914509e-07 -0.0065540355 0 19720700 -0.006554036 -0.006554036 1.6657113e-07 1.0431789e-06 7.8909025e-09 -5.5135639e-07 -0.006554036 0 19720800 -0.0065540365 -0.0065540365 1.642673e-07 1.0287313e-06 7.8097208e-09 -5.4373912e-07 -0.0065540365 0 19720900 -0.006554037 -0.006554037 1.6201352e-07 1.0145989e-06 7.7299417e-09 -5.3628834e-07 -0.006554037 0 19721000 -0.0065540375 -0.0065540375 1.5980848e-07 1.0007732e-06 7.6515544e-09 -5.2899926e-07 -0.0065540375 0 19721100 -0.0065540379 -0.0065540379 1.5765091e-07 9.8724547e-07 7.5745303e-09 -5.2186726e-07 -0.0065540379 0 19721200 -0.0065540384 -0.0065540384 1.5553959e-07 9.7400778e-07 7.4988765e-09 -5.1488789e-07 -0.0065540384 0 19721259 -0.0065540387 -0.0065540387 1.543151e-07 9.6633034e-07 7.4548632e-09 -5.1083989e-07 -0.0065540387 0 Loop time of 43.7063 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655388531846 -0.00655403866143 -0.00655403866601 Force two-norm initial, final = 3.19782e-05 2.14072e-06 Force max component initial, final = 2.93378e-05 5.28268e-07 Final line search alpha, max atom move = 1 5.28268e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 2.31 Output | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.05 Modify | 0.072075 | 0.072075 | 0.072075 | 0.0 | 0.16 Other | | 3.028 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19721259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19721259 -0.0065521741 -0.0065521741 0.0025887333 -0.0022636297 0.0017044867 0.0083253429 -0.0065521741 0 19721300 -0.0065521789 -0.0065521789 8.3037759e-06 -0.0002760923 5.9495109e-05 0.00024150852 -0.0065521789 0 19721400 -0.0065521824 -0.0065521824 8.4892009e-07 5.783206e-06 2.3952871e-07 -3.4759744e-06 -0.0065521824 0 19721500 -0.0065521857 -0.0065521857 8.3373236e-07 6.1254209e-06 -1.7628529e-07 -3.4479385e-06 -0.0065521857 0 19721600 -0.0065521889 -0.0065521889 8.1855355e-07 5.9624827e-06 -1.7033416e-07 -3.3364879e-06 -0.0065521889 0 19721700 -0.0065521919 -0.0065521919 8.0342118e-07 5.8036299e-06 -1.6345445e-07 -3.2299119e-06 -0.0065521919 0 19721800 -0.0065521948 -0.0065521948 7.8836328e-07 5.6499783e-06 -1.5693822e-07 -3.1279503e-06 -0.0065521948 0 19721900 -0.0065521976 -0.0065521976 7.7340424e-07 5.5013427e-06 -1.5076675e-07 -3.0303632e-06 -0.0065521976 0 19722000 -0.0065522003 -0.0065522003 7.585657e-07 5.3575414e-06 -1.4491905e-07 -2.9369253e-06 -0.0065522003 0 19722100 -0.0065522029 -0.0065522029 7.438668e-07 5.2184001e-06 -1.3937551e-07 -2.8474242e-06 -0.0065522029 0 19722200 -0.0065522054 -0.0065522054 7.293244e-07 5.083751e-06 -1.3411778e-07 -2.76166e-06 -0.0065522054 0 19722300 -0.0065522078 -0.0065522078 7.1495328e-07 4.953433e-06 -1.2912876e-07 -2.6794444e-06 -0.0065522078 0 19722400 -0.0065522101 -0.0065522101 7.0076631e-07 4.8272913e-06 -1.2439243e-07 -2.6005999e-06 -0.0065522101 0 19722500 -0.0065522123 -0.0065522123 6.8677463e-07 4.7051769e-06 -1.1989384e-07 -2.5249592e-06 -0.0065522123 0 19722600 -0.0065522144 -0.0065522144 6.729878e-07 4.5869469e-06 -1.1561897e-07 -2.4523645e-06 -0.0065522144 0 19722700 -0.0065522165 -0.0065522165 6.5941392e-07 4.4724635e-06 -1.1155474e-07 -2.382667e-06 -0.0065522165 0 19722800 -0.0065522185 -0.0065522185 6.4605979e-07 4.3615944e-06 -1.0768892e-07 -2.3157261e-06 -0.0065522185 0 19722900 -0.0065522204 -0.0065522204 6.3293105e-07 4.2542123e-06 -1.0401e-07 -2.2514091e-06 -0.0065522204 0 19723000 -0.0065522223 -0.0065522223 6.2003219e-07 4.1501946e-06 -1.0050729e-07 -2.1895908e-06 -0.0065522223 0 19723100 -0.0065522241 -0.0065522241 6.0736679e-07 4.0494238e-06 -9.717071e-08 -2.1301527e-06 -0.0065522241 0 19723200 -0.0065522258 -0.0065522258 5.9493749e-07 3.9517862e-06 -9.3990861e-08 -2.0729829e-06 -0.0065522258 0 19723300 -0.0065522275 -0.0065522275 5.8274616e-07 3.8571729e-06 -9.0958901e-08 -2.0179756e-06 -0.0065522275 0 19723400 -0.0065522291 -0.0065522291 5.7079394e-07 3.765479e-06 -8.8066564e-08 -1.9650306e-06 -0.0065522291 0 19723500 -0.0065522307 -0.0065522307 5.590813e-07 3.6766033e-06 -8.530609e-08 -1.9140533e-06 -0.0065522307 0 19723600 -0.0065522323 -0.0065522323 5.4760817e-07 3.5904486e-06 -8.2670202e-08 -1.8649539e-06 -0.0065522323 0 19723700 -0.0065522338 -0.0065522338 5.3637392e-07 3.5069213e-06 -8.0152075e-08 -1.8176475e-06 -0.0065522338 0 19723800 -0.0065522352 -0.0065522352 5.2537743e-07 3.4259312e-06 -7.7745308e-08 -1.7720536e-06 -0.0065522352 0 19723900 -0.0065522366 -0.0065522366 5.1461722e-07 3.3473915e-06 -7.544388e-08 -1.7280959e-06 -0.0065522366 0 19724000 -0.006552238 -0.006552238 5.040914e-07 3.2712186e-06 -7.3242147e-08 -1.6857022e-06 -0.006552238 0 19724100 -0.0065522394 -0.0065522394 4.9379776e-07 3.197332e-06 -7.1134806e-08 -1.6448039e-06 -0.0065522394 0 19724200 -0.0065522407 -0.0065522407 4.8373379e-07 3.1256541e-06 -6.9116849e-08 -1.6053359e-06 -0.0065522407 0 19724300 -0.006552242 -0.006552242 4.7389676e-07 3.0561103e-06 -6.7183607e-08 -1.5672364e-06 -0.006552242 0 19724400 -0.0065522432 -0.0065522432 4.6428367e-07 2.9886284e-06 -6.5330657e-08 -1.5304467e-06 -0.0065522432 0 19724500 -0.0065522444 -0.0065522444 4.5489138e-07 2.9231393e-06 -6.3553865e-08 -1.4949113e-06 -0.0065522444 0 19724600 -0.0065522456 -0.0065522456 4.4571652e-07 2.859576e-06 -6.1849334e-08 -1.4605771e-06 -0.0065522456 0 19724700 -0.0065522467 -0.0065522467 4.3675564e-07 2.7978741e-06 -6.0213363e-08 -1.4273938e-06 -0.0065522467 0 19724800 -0.0065522479 -0.0065522479 4.2800516e-07 2.7379716e-06 -5.8642518e-08 -1.3953136e-06 -0.0065522479 0 19724900 -0.006552249 -0.006552249 4.1946138e-07 2.6798087e-06 -5.713352e-08 -1.364291e-06 -0.006552249 0 19725000 -0.0065522501 -0.0065522501 4.1112053e-07 2.6233276e-06 -5.5683306e-08 -1.3342827e-06 -0.0065522501 0 19725100 -0.0065522511 -0.0065522511 4.0297879e-07 2.5684728e-06 -5.4288985e-08 -1.3052474e-06 -0.0065522511 0 19725200 -0.0065522522 -0.0065522522 3.9503228e-07 2.5151906e-06 -5.2947813e-08 -1.2771459e-06 -0.0065522522 0 19725300 -0.0065522532 -0.0065522532 3.8727709e-07 2.4634293e-06 -5.1657228e-08 -1.2499408e-06 -0.0065522532 0 19725400 -0.0065522542 -0.0065522542 3.797093e-07 2.4131391e-06 -5.041479e-08 -1.2235964e-06 -0.0065522542 0 19725500 -0.0065522551 -0.0065522551 3.7232497e-07 2.3642719e-06 -4.9218212e-08 -1.1980788e-06 -0.0065522551 0 19725600 -0.0065522561 -0.0065522561 3.6512015e-07 2.3167814e-06 -4.8065324e-08 -1.1733556e-06 -0.0065522561 0 19725700 -0.006552257 -0.006552257 3.5809092e-07 2.2706227e-06 -4.695406e-08 -1.1493959e-06 -0.006552257 0 19725800 -0.0065522579 -0.0065522579 3.5123337e-07 2.2257528e-06 -4.5882514e-08 -1.1261702e-06 -0.0065522579 0 19725900 -0.0065522588 -0.0065522588 3.445436e-07 2.18213e-06 -4.484884e-08 -1.1036503e-06 -0.0065522588 0 19726000 -0.0065522597 -0.0065522597 3.3801777e-07 2.1397141e-06 -4.3851309e-08 -1.0818094e-06 -0.0065522597 0 19726100 -0.0065522606 -0.0065522606 3.3165207e-07 2.0984663e-06 -4.2888278e-08 -1.0606219e-06 -0.0065522606 0 19726200 -0.0065522614 -0.0065522614 3.254427e-07 2.0583494e-06 -4.1958203e-08 -1.0400631e-06 -0.0065522614 0 19726300 -0.0065522623 -0.0065522623 3.1938593e-07 2.0193271e-06 -4.1059617e-08 -1.0201097e-06 -0.0065522623 0 19726400 -0.0065522631 -0.0065522631 3.1347809e-07 1.9813646e-06 -4.0191135e-08 -1.0007392e-06 -0.0065522631 0 19726500 -0.0065522639 -0.0065522639 3.0771554e-07 1.9444283e-06 -3.9351419e-08 -9.819302e-07 -0.0065522639 0 19726600 -0.0065522647 -0.0065522647 3.0209471e-07 1.9084856e-06 -3.8539244e-08 -9.6366223e-07 -0.0065522647 0 19726700 -0.0065522655 -0.0065522655 2.966121e-07 1.8735053e-06 -3.7753403e-08 -9.4591561e-07 -0.0065522655 0 19726800 -0.0065522662 -0.0065522662 2.9126424e-07 1.8394571e-06 -3.6992789e-08 -9.286716e-07 -0.0065522662 0 19726900 -0.006552267 -0.006552267 2.8604775e-07 1.8063118e-06 -3.6256329e-08 -9.1191219e-07 -0.006552267 0 19727000 -0.0065522677 -0.0065522677 2.8095928e-07 1.774041e-06 -3.5543015e-08 -8.9562018e-07 -0.0065522677 0 19727100 -0.0065522685 -0.0065522685 2.7599558e-07 1.7426177e-06 -3.4851879e-08 -8.7977905e-07 -0.0065522685 0 19727200 -0.0065522692 -0.0065522692 2.7115345e-07 1.7120153e-06 -3.4182011e-08 -8.6437297e-07 -0.0065522692 0 19727300 -0.0065522699 -0.0065522699 2.6642975e-07 1.6822086e-06 -3.3532541e-08 -8.493868e-07 -0.0065522699 0 19727400 -0.0065522706 -0.0065522706 2.6182143e-07 1.6531729e-06 -3.2902637e-08 -8.3480598e-07 -0.0065522706 0 19727500 -0.0065522713 -0.0065522713 2.5732547e-07 1.6248845e-06 -3.2291523e-08 -8.2061658e-07 -0.0065522713 0 19727600 -0.006552272 -0.006552272 2.5293893e-07 1.5973205e-06 -3.1698452e-08 -8.0680521e-07 -0.006552272 0 19727700 -0.0065522726 -0.0065522726 2.4865896e-07 1.5704586e-06 -3.11227e-08 -7.9335905e-07 -0.0065522726 0 19727800 -0.0065522733 -0.0065522733 2.4448275e-07 1.5442776e-06 -3.0563603e-08 -7.8026575e-07 -0.0065522733 0 19727900 -0.006552274 -0.006552274 2.4040755e-07 1.5187567e-06 -3.0020514e-08 -7.6751349e-07 -0.006552274 0 19728000 -0.0065522746 -0.0065522746 2.3643071e-07 1.4938758e-06 -2.9492809e-08 -7.550909e-07 -0.0065522746 0 19728100 -0.0065522752 -0.0065522752 2.325496e-07 1.4696158e-06 -2.8979905e-08 -7.4298707e-07 -0.0065522752 0 19728200 -0.0065522759 -0.0065522759 2.2876169e-07 1.4459578e-06 -2.8481244e-08 -7.3119148e-07 -0.0065522759 0 19728300 -0.0065522765 -0.0065522765 2.2506449e-07 1.4228838e-06 -2.79963e-08 -7.1969408e-07 -0.0065522765 0 19728400 -0.0065522771 -0.0065522771 2.2145557e-07 1.4003764e-06 -2.7524553e-08 -7.0848515e-07 -0.0065522771 0 19728500 -0.0065522777 -0.0065522777 2.179326e-07 1.3784187e-06 -2.7065513e-08 -6.9755537e-07 -0.0065522777 0 19728600 -0.0065522783 -0.0065522783 2.1449325e-07 1.3569943e-06 -2.6618731e-08 -6.8689579e-07 -0.0065522783 0 19728700 -0.0065522789 -0.0065522789 2.111353e-07 1.3360874e-06 -2.6183745e-08 -6.7649776e-07 -0.0065522789 0 19728800 -0.0065522794 -0.0065522794 2.0785654e-07 1.3156828e-06 -2.5760157e-08 -6.6635302e-07 -0.0065522794 0 19728900 -0.00655228 -0.00655228 2.0465488e-07 1.2957657e-06 -2.5347538e-08 -6.5645353e-07 -0.00655228 0 19729000 -0.0065522806 -0.0065522806 2.0152823e-07 1.2763218e-06 -2.4945495e-08 -6.4679162e-07 -0.0065522806 0 19729100 -0.0065522811 -0.0065522811 1.9847457e-07 1.2573373e-06 -2.4553688e-08 -6.3735988e-07 -0.0065522811 0 19729200 -0.0065522817 -0.0065522817 1.9549196e-07 1.2387988e-06 -2.4171741e-08 -6.2815118e-07 -0.0065522817 0 19729300 -0.0065522822 -0.0065522822 1.9257847e-07 1.2206934e-06 -2.3799324e-08 -6.1915866e-07 -0.0065522822 0 19729400 -0.0065522828 -0.0065522828 1.8973226e-07 1.2030085e-06 -2.3436095e-08 -6.1037566e-07 -0.0065522828 0 19729500 -0.0065522833 -0.0065522833 1.8695151e-07 1.1857321e-06 -2.3081755e-08 -6.0179583e-07 -0.0065522833 0 19729600 -0.0065522838 -0.0065522838 1.8423447e-07 1.1688524e-06 -2.2735998e-08 -5.9341301e-07 -0.0065522838 0 19729700 -0.0065522843 -0.0065522843 1.8157942e-07 1.1523581e-06 -2.2398555e-08 -5.8522127e-07 -0.0065522843 0 19729800 -0.0065522848 -0.0065522848 1.789847e-07 1.1362381e-06 -2.2069138e-08 -5.772149e-07 -0.0065522848 0 19729900 -0.0065522854 -0.0065522854 1.764487e-07 1.120482e-06 -2.1747483e-08 -5.6938837e-07 -0.0065522854 0 19730000 -0.0065522859 -0.0065522859 1.7396985e-07 1.1050792e-06 -2.1433334e-08 -5.6173636e-07 -0.0065522859 0 19730100 -0.0065522864 -0.0065522864 1.715466e-07 1.09002e-06 -2.1126458e-08 -5.5425375e-07 -0.0065522864 0 19730200 -0.0065522868 -0.0065522868 1.6917749e-07 1.0752946e-06 -2.0826613e-08 -5.4693556e-07 -0.0065522868 0 19730300 -0.0065522873 -0.0065522873 1.6686106e-07 1.0608938e-06 -2.053359e-08 -5.3977702e-07 -0.0065522873 0 19730400 -0.0065522878 -0.0065522878 1.645959e-07 1.0468084e-06 -2.0247159e-08 -5.3277351e-07 -0.0065522878 0 19730500 -0.0065522883 -0.0065522883 1.6238066e-07 1.0330297e-06 -1.9967117e-08 -5.2592058e-07 -0.0065522883 0 19730600 -0.0065522888 -0.0065522888 1.60214e-07 1.0195492e-06 -1.9693279e-08 -5.1921391e-07 -0.0065522888 0 19730700 -0.0065522892 -0.0065522892 1.5809464e-07 1.0063587e-06 -1.9425424e-08 -5.1264934e-07 -0.0065522892 0 19730800 -0.0065522897 -0.0065522897 1.5602132e-07 9.9345022e-07 -1.9163402e-08 -5.0622286e-07 -0.0065522897 0 19730900 -0.0065522901 -0.0065522901 1.5399282e-07 9.8081606e-07 -1.8907021e-08 -4.9993059e-07 -0.0065522901 0 19731000 -0.0065522906 -0.0065522906 1.5200795e-07 9.6844873e-07 -1.865611e-08 -4.9376876e-07 -0.0065522906 0 19731100 -0.006552291 -0.006552291 1.5006558e-07 9.56341e-07 -1.8410501e-08 -4.8773376e-07 -0.006552291 0 19731200 -0.0065522915 -0.0065522915 1.4816457e-07 9.4448584e-07 -1.8170056e-08 -4.8182207e-07 -0.0065522915 0 19731259 -0.0065522917 -0.0065522917 1.4706194e-07 9.3760701e-07 -1.8030541e-08 -4.7839064e-07 -0.0065522917 0 Loop time of 43.7741 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655217414935 -0.00655229172798 -0.00655229173235 Force two-norm initial, final = 2.40195e-05 2.08925e-06 Force max component initial, final = 2.20025e-05 5.01544e-07 Final line search alpha, max atom move = 1 5.01544e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99525 | 0.99525 | 0.99525 | 0.0 | 2.27 Output | 0.044167 | 0.044167 | 0.044167 | 0.0 | 0.10 Modify | 0.092473 | 0.092473 | 0.092473 | 0.0 | 0.21 Other | | 3.414 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19731259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19731259 -0.0065508996 -0.0065508996 0.0019613269 -0.0013761838 0.001423908 0.0058362567 -0.0065508996 0 19731300 -0.006550902 -0.006550902 6.3302785e-06 -0.00019029788 4.6062705e-05 0.00016322601 -0.006550902 0 19731400 -0.0065509041 -0.0065509041 7.2256574e-07 4.4587345e-06 1.0983944e-07 -2.4008767e-06 -0.0065509041 0 19731500 -0.006550906 -0.006550906 7.0762617e-07 4.6943131e-06 -1.8515119e-07 -2.3862834e-06 -0.006550906 0 19731600 -0.0065509079 -0.0065509079 6.9285604e-07 4.5749958e-06 -1.8003888e-07 -2.3163887e-06 -0.0065509079 0 19731700 -0.0065509097 -0.0065509097 6.7833507e-07 4.4585987e-06 -1.7426061e-07 -2.2493329e-06 -0.0065509097 0 19731800 -0.0065509115 -0.0065509115 6.6406943e-07 4.3459132e-06 -1.6873517e-07 -2.1849698e-06 -0.0065509115 0 19731900 -0.0065509131 -0.0065509131 6.5006351e-07 4.2368108e-06 -1.6345165e-07 -2.1231686e-06 -0.0065509131 0 19732000 -0.0065509148 -0.0065509148 6.3632062e-07 4.1311652e-06 -1.5839734e-07 -2.063806e-06 -0.0065509148 0 19732100 -0.0065509163 -0.0065509163 6.228432e-07 4.0288551e-06 -1.5356025e-07 -2.0067652e-06 -0.0065509163 0 19732200 -0.0065509179 -0.0065509179 6.0963277e-07 3.9297636e-06 -1.489291e-07 -1.9519362e-06 -0.0065509179 0 19732300 -0.0065509193 -0.0065509193 5.9669013e-07 3.8337783e-06 -1.4449327e-07 -1.8992147e-06 -0.0065509193 0 19732400 -0.0065509208 -0.0065509208 5.8401538e-07 3.7407911e-06 -1.4024279e-07 -1.8485022e-06 -0.0065509208 0 19732500 -0.0065509222 -0.0065509222 5.71608e-07 3.6506978e-06 -1.3616824e-07 -1.7997056e-06 -0.0065509222 0 19732600 -0.0065509235 -0.0065509235 5.5946689e-07 3.5633981e-06 -1.3226078e-07 -1.7527366e-06 -0.0065509235 0 19732700 -0.0065509248 -0.0065509248 5.4759053e-07 3.4787955e-06 -1.2851205e-07 -1.7075119e-06 -0.0065509248 0 19732800 -0.0065509261 -0.0065509261 5.3597688e-07 3.3967971e-06 -1.2491419e-07 -1.6639523e-06 -0.0065509261 0 19732900 -0.0065509273 -0.0065509273 5.2462358e-07 3.3173134e-06 -1.2145975e-07 -1.6219829e-06 -0.0065509273 0 19733000 -0.0065509285 -0.0065509285 5.1352787e-07 3.2402581e-06 -1.1814177e-07 -1.5815327e-06 -0.0065509285 0 19733100 -0.0065509297 -0.0065509297 5.0268673e-07 3.1655482e-06 -1.1495362e-07 -1.5425344e-06 -0.0065509297 0 19733200 -0.0065509308 -0.0065509308 4.9209688e-07 3.0931039e-06 -1.1188906e-07 -1.5049242e-06 -0.0065509308 0 19733300 -0.0065509319 -0.0065509319 4.8175477e-07 3.022848e-06 -1.0894221e-07 -1.4686415e-06 -0.0065509319 0 19733400 -0.006550933 -0.006550933 4.716567e-07 2.9547063e-06 -1.0610749e-07 -1.4336287e-06 -0.006550933 0 19733500 -0.006550934 -0.006550934 4.6179878e-07 2.8886074e-06 -1.0337965e-07 -1.3998314e-06 -0.006550934 0 19733600 -0.006550935 -0.006550935 4.5217699e-07 2.8244822e-06 -1.0075372e-07 -1.3671975e-06 -0.006550935 0 19733700 -0.006550936 -0.006550936 4.4278717e-07 2.7622644e-06 -9.8224975e-08 -1.335678e-06 -0.006550936 0 19733800 -0.006550937 -0.006550937 4.336251e-07 2.7018901e-06 -9.5788966e-08 -1.3052258e-06 -0.006550937 0 19733900 -0.006550938 -0.006550938 4.2468647e-07 2.6432974e-06 -9.3441493e-08 -1.2757965e-06 -0.006550938 0 19734000 -0.0065509389 -0.0065509389 4.1596688e-07 2.5864269e-06 -9.1178564e-08 -1.2473477e-06 -0.0065509389 0 19734100 -0.0065509398 -0.0065509398 4.0746196e-07 2.5312213e-06 -8.8996377e-08 -1.2198391e-06 -0.0065509398 0 19734200 -0.0065509407 -0.0065509407 3.9916723e-07 2.4776254e-06 -8.6891383e-08 -1.1932323e-06 -0.0065509407 0 19734300 -0.0065509416 -0.0065509416 3.9107827e-07 2.4255857e-06 -8.4860144e-08 -1.1674907e-06 -0.0065509416 0 19734400 -0.0065509425 -0.0065509425 3.831906e-07 2.3750509e-06 -8.2899473e-08 -1.1425796e-06 -0.0065509425 0 19734500 -0.0065509433 -0.0065509433 3.7549979e-07 2.3259715e-06 -8.1006291e-08 -1.1184658e-06 -0.0065509433 0 19734600 -0.0065509441 -0.0065509441 3.6800141e-07 2.2782995e-06 -7.9177703e-08 -1.0951176e-06 -0.0065509441 0 19734700 -0.0065509449 -0.0065509449 3.6069106e-07 2.231989e-06 -7.7410952e-08 -1.0725049e-06 -0.0065509449 0 19734800 -0.0065509457 -0.0065509457 3.5356436e-07 2.1869955e-06 -7.5703427e-08 -1.050599e-06 -0.0065509457 0 19734900 -0.0065509465 -0.0065509465 3.4661698e-07 2.1432759e-06 -7.4052641e-08 -1.0293723e-06 -0.0065509465 0 19735000 -0.0065509473 -0.0065509473 3.3984467e-07 2.100789e-06 -7.2456216e-08 -1.0087988e-06 -0.0065509473 0 19735100 -0.006550948 -0.006550948 3.3324317e-07 2.0594948e-06 -7.0911914e-08 -9.8885332e-07 -0.006550948 0 19735200 -0.0065509488 -0.0065509488 3.2680832e-07 2.0193546e-06 -6.9417596e-08 -9.6951208e-07 -0.0065509488 0 19735300 -0.0065509495 -0.0065509495 3.2053598e-07 1.9803314e-06 -6.7971247e-08 -9.5075222e-07 -0.0065509495 0 19735400 -0.0065509502 -0.0065509502 3.1442214e-07 1.9423892e-06 -6.6570892e-08 -9.3255192e-07 -0.0065509502 0 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-0.0065509568 -0.0065509568 2.611586e-07 1.6153626e-06 -5.473207e-08 -7.7715472e-07 -0.0065509568 0 19736500 -0.0065509574 -0.0065509574 2.5654081e-07 1.5872688e-06 -5.3733211e-08 -7.6391317e-07 -0.0065509574 0 19736600 -0.006550958 -0.006550958 2.5203848e-07 1.5599107e-06 -5.2763085e-08 -7.5103221e-07 -0.006550958 0 19736700 -0.0065509586 -0.0065509586 2.4764851e-07 1.5332655e-06 -5.182062e-08 -7.3849939e-07 -0.0065509586 0 19736800 -0.0065509592 -0.0065509592 2.4336787e-07 1.5073112e-06 -5.0904829e-08 -7.263028e-07 -0.0065509592 0 19736900 -0.0065509597 -0.0065509597 2.3919361e-07 1.4820265e-06 -5.0014734e-08 -7.1443098e-07 -0.0065509597 0 19737000 -0.0065509603 -0.0065509603 2.3512285e-07 1.4573909e-06 -4.9149416e-08 -7.0287293e-07 -0.0065509603 0 19737100 -0.0065509609 -0.0065509609 2.3115279e-07 1.4333844e-06 -4.8307982e-08 -6.9161807e-07 -0.0065509609 0 19737200 -0.0065509614 -0.0065509614 2.2728067e-07 1.4099879e-06 -4.7489614e-08 -6.806563e-07 -0.0065509614 0 19737300 -0.006550962 -0.006550962 2.2350384e-07 1.3871829e-06 -4.6693474e-08 -6.6997785e-07 -0.006550962 0 19737400 -0.0065509625 -0.0065509625 2.1981971e-07 1.3649513e-06 -4.5918779e-08 -6.5957336e-07 -0.0065509625 0 19737500 -0.006550963 -0.006550963 2.1622573e-07 1.3432758e-06 -4.5164816e-08 -6.4943382e-07 -0.006550963 0 19737600 -0.0065509636 -0.0065509636 2.1271946e-07 1.3221398e-06 -4.4430829e-08 -6.3955058e-07 -0.0065509636 0 19737700 -0.0065509641 -0.0065509641 2.0929847e-07 1.3015269e-06 -4.3716164e-08 -6.2991532e-07 -0.0065509641 0 19737800 -0.0065509646 -0.0065509646 2.0596044e-07 1.2814215e-06 -4.3020149e-08 -6.2052003e-07 -0.0065509646 0 19737900 -0.0065509651 -0.0065509651 2.027031e-07 1.2618085e-06 -4.234216e-08 -6.1135701e-07 -0.0065509651 0 19738000 -0.0065509656 -0.0065509656 1.9952422e-07 1.2426731e-06 -4.1681589e-08 -6.0241886e-07 -0.0065509656 0 19738100 -0.0065509661 -0.0065509661 1.9642167e-07 1.2240013e-06 -4.1037854e-08 -5.936984e-07 -0.0065509661 0 19738200 -0.0065509666 -0.0065509666 1.9339334e-07 1.2057792e-06 -4.0410392e-08 -5.8518881e-07 -0.0065509666 0 19738300 -0.0065509671 -0.0065509671 1.904372e-07 1.1879937e-06 -3.9798673e-08 -5.7688346e-07 -0.0065509671 0 19738400 -0.0065509676 -0.0065509676 1.8755127e-07 1.170632e-06 -3.9202184e-08 -5.6877597e-07 -0.0065509676 0 19738500 -0.006550968 -0.006550968 1.8473363e-07 1.1536815e-06 -3.8620416e-08 -5.6086019e-07 -0.006550968 0 19738600 -0.0065509685 -0.0065509685 1.819824e-07 1.1371303e-06 -3.8052902e-08 -5.5313023e-07 -0.0065509685 0 19738700 -0.006550969 -0.006550969 1.7929576e-07 1.1209669e-06 -3.7499186e-08 -5.4558039e-07 -0.006550969 0 19738800 -0.0065509694 -0.0065509694 1.7667195e-07 1.1051798e-06 -3.6958823e-08 -5.3820517e-07 -0.0065509694 0 19738900 -0.0065509699 -0.0065509699 1.7410924e-07 1.0897584e-06 -3.6431384e-08 -5.3099927e-07 -0.0065509699 0 19739000 -0.0065509703 -0.0065509703 1.7160596e-07 1.074692e-06 -3.5916476e-08 -5.239576e-07 -0.0065509703 0 19739100 -0.0065509708 -0.0065509708 1.6916051e-07 1.0599704e-06 -3.5413687e-08 -5.170752e-07 -0.0065509708 0 19739200 -0.0065509712 -0.0065509712 1.6677127e-07 1.0455838e-06 -3.492266e-08 -5.1034735e-07 -0.0065509712 0 19739300 -0.0065509717 -0.0065509717 1.6443674e-07 1.0315227e-06 -3.4443015e-08 -5.0376945e-07 -0.0065509717 0 19739400 -0.0065509721 -0.0065509721 1.6215542e-07 1.0177777e-06 -3.3974405e-08 -4.9733706e-07 -0.0065509721 0 19739500 -0.0065509725 -0.0065509725 1.5992587e-07 1.00434e-06 -3.3516496e-08 -4.9104594e-07 -0.0065509725 0 19739600 -0.006550973 -0.006550973 1.5774668e-07 9.9120095e-07 -3.3068952e-08 -4.8489195e-07 -0.006550973 0 19739700 -0.0065509734 -0.0065509734 1.5561648e-07 9.7835203e-07 -3.2631473e-08 -4.7887112e-07 -0.0065509734 0 19739800 -0.0065509738 -0.0065509738 1.5353394e-07 9.6578518e-07 -3.2203761e-08 -4.729796e-07 -0.0065509738 0 19739900 -0.0065509742 -0.0065509742 1.5149779e-07 9.5349253e-07 -3.1785505e-08 -4.6721367e-07 -0.0065509742 0 19740000 -0.0065509746 -0.0065509746 1.4950677e-07 9.4146647e-07 -3.1376425e-08 -4.6156974e-07 -0.0065509746 0 19740100 -0.006550975 -0.006550975 1.4755966e-07 9.2969961e-07 -3.0976262e-08 -4.5604437e-07 -0.006550975 0 19740200 -0.0065509754 -0.0065509754 1.4565528e-07 9.1818478e-07 -3.0584753e-08 -4.5063419e-07 -0.0065509754 0 19740300 -0.0065509758 -0.0065509758 1.4379248e-07 9.0691506e-07 -3.0201648e-08 -4.4533597e-07 -0.0065509758 0 19740400 -0.0065509762 -0.0065509762 1.4197016e-07 8.9588376e-07 -2.9826684e-08 -4.4014659e-07 -0.0065509762 0 19740500 -0.0065509766 -0.0065509766 1.4018724e-07 8.8508437e-07 -2.9459637e-08 -4.3506301e-07 -0.0065509766 0 19740600 -0.006550977 -0.006550977 1.3844265e-07 8.7451056e-07 -2.9100292e-08 -4.3008231e-07 -0.006550977 0 19740700 -0.0065509774 -0.0065509774 1.3673539e-07 8.6415625e-07 -2.8748419e-08 -4.2520166e-07 -0.0065509774 0 19740800 -0.0065509778 -0.0065509778 1.3506446e-07 8.540155e-07 -2.8403794e-08 -4.2041831e-07 -0.0065509778 0 19740900 -0.0065509782 -0.0065509782 1.334289e-07 8.440826e-07 -2.806623e-08 -4.1572966e-07 -0.0065509782 0 19741000 -0.0065509785 -0.0065509785 1.3182777e-07 8.3435195e-07 -2.773553e-08 -4.111331e-07 -0.0065509785 0 19741100 -0.0065509789 -0.0065509789 1.3026018e-07 8.248182e-07 -2.7411489e-08 -4.0662618e-07 -0.0065509789 0 19741200 -0.0065509793 -0.0065509793 1.2872523e-07 8.1547611e-07 -2.7093932e-08 -4.0220648e-07 -0.0065509793 0 19741259 -0.0065509795 -0.0065509795 1.2783458e-07 8.1005211e-07 -2.690954e-08 -3.9963883e-07 -0.0065509795 0 Loop time of 43.7716 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065508996023 -0.00655097948681 -0.00655097949046 Force two-norm initial, final = 1.69329e-05 1.91024e-06 Force max component initial, final = 1.54271e-05 4.38424e-07 Final line search alpha, max atom move = 1 4.38424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0027 | 1.0027 | 1.0027 | 0.0 | 2.29 Output | 0.044345 | 0.044345 | 0.044345 | 0.0 | 0.10 Modify | 0.031225 | 0.031225 | 0.031225 | 0.0 | 0.07 Other | | 3.392 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19741259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19741259 -0.0065503555 -0.0065503555 0.00088449662 -0.00082672731 0.00056865277 0.0029115644 -0.0065503555 0 19741300 -0.0065503563 -0.0065503563 3.0128684e-06 -9.6539913e-05 2.0545034e-05 8.5033484e-05 -0.0065503563 0 19741400 -0.0065503571 -0.0065503571 4.6556326e-07 2.6346702e-06 3.2545956e-08 -1.2705264e-06 -0.0065503571 0 19741500 -0.006550358 -0.006550358 4.554084e-07 2.7479999e-06 -1.1300037e-07 -1.2687743e-06 -0.006550358 0 19741600 -0.0065503588 -0.0065503588 4.454463e-07 2.6842617e-06 -1.1046301e-07 -1.2374598e-06 -0.0065503588 0 19741700 -0.0065503596 -0.0065503596 4.357291e-07 2.6220258e-06 -1.0757415e-07 -1.2072643e-06 -0.0065503596 0 19741800 -0.0065503604 -0.0065503604 4.2625279e-07 2.5616866e-06 -1.0479169e-07 -1.1781365e-06 -0.0065503604 0 19741900 -0.0065503611 -0.0065503611 4.1701284e-07 2.5031811e-06 -1.0211212e-07 -1.1500305e-06 -0.0065503611 0 19742000 -0.0065503619 -0.0065503619 4.0800473e-07 2.4464475e-06 -9.9530781e-08 -1.1229025e-06 -0.0065503619 0 19742100 -0.0065503626 -0.0065503626 3.9922379e-07 2.391426e-06 -9.7043307e-08 -1.0967113e-06 -0.0065503626 0 19742200 -0.0065503633 -0.0065503633 3.9066538e-07 2.338059e-06 -9.4645514e-08 -1.0714173e-06 -0.0065503633 0 19742300 -0.006550364 -0.006550364 3.8232478e-07 2.2862911e-06 -9.2333497e-08 -1.0469832e-06 -0.006550364 0 19742400 -0.0065503647 -0.0065503647 3.7419731e-07 2.2360687e-06 -9.0103474e-08 -1.0233733e-06 -0.0065503647 0 19742500 -0.0065503653 -0.0065503653 3.6627824e-07 2.1873403e-06 -8.7951919e-08 -1.0005536e-06 -0.0065503653 0 19742600 -0.006550366 -0.006550366 3.5856287e-07 2.140056e-06 -8.5875459e-08 -9.7849191e-07 -0.006550366 0 19742700 -0.0065503666 -0.0065503666 3.5104654e-07 2.0941679e-06 -8.3870878e-08 -9.5715738e-07 -0.0065503666 0 19742800 -0.0065503672 -0.0065503672 3.437246e-07 2.0496296e-06 -8.1935135e-08 -9.3652072e-07 -0.0065503672 0 19742900 -0.0065503678 -0.0065503678 3.3659244e-07 2.0063966e-06 -8.0065335e-08 -9.1655398e-07 -0.0065503678 0 19743000 -0.0065503684 -0.0065503684 3.296455e-07 1.9644258e-06 -7.8258725e-08 -8.9723053e-07 -0.0065503684 0 19743100 -0.006550369 -0.006550369 3.2287926e-07 1.9236755e-06 -7.6512692e-08 -8.7852498e-07 -0.006550369 0 19743200 -0.0065503696 -0.0065503696 3.1628929e-07 1.8841057e-06 -7.4824735e-08 -8.6041307e-07 -0.0065503696 0 19743300 -0.0065503702 -0.0065503702 3.0987115e-07 1.8456776e-06 -7.3192509e-08 -8.4287168e-07 -0.0065503702 0 19743400 -0.0065503707 -0.0065503707 3.0362054e-07 1.8083541e-06 -7.1613721e-08 -8.2587875e-07 -0.0065503707 0 19743500 -0.0065503713 -0.0065503713 2.9753319e-07 1.772099e-06 -7.0086233e-08 -8.0941316e-07 -0.0065503713 0 19743600 -0.0065503718 -0.0065503718 2.9160491e-07 1.7368775e-06 -6.8608002e-08 -7.9345478e-07 -0.0065503718 0 19743700 -0.0065503724 -0.0065503724 2.8583159e-07 1.7026562e-06 -6.7177065e-08 -7.7798436e-07 -0.0065503724 0 19743800 -0.0065503729 -0.0065503729 2.8020917e-07 1.6694026e-06 -6.5791554e-08 -7.6298352e-07 -0.0065503729 0 19743900 -0.0065503734 -0.0065503734 2.747337e-07 1.6370855e-06 -6.4449704e-08 -7.4843466e-07 -0.0065503734 0 19744000 -0.0065503739 -0.0065503739 2.6940128e-07 1.6056746e-06 -6.314981e-08 -7.3432094e-07 -0.0065503739 0 19744100 -0.0065503744 -0.0065503744 2.6420813e-07 1.5751409e-06 -6.1890246e-08 -7.2062628e-07 -0.0065503744 0 19744200 -0.0065503749 -0.0065503749 2.5915049e-07 1.5454562e-06 -6.0669473e-08 -7.0733528e-07 -0.0065503749 0 19744300 -0.0065503754 -0.0065503754 2.5422473e-07 1.5165934e-06 -5.9486017e-08 -6.9443318e-07 -0.0065503754 0 19744400 -0.0065503759 -0.0065503759 2.4942729e-07 1.4885262e-06 -5.8338453e-08 -6.8190586e-07 -0.0065503759 0 19744500 -0.0065503763 -0.0065503763 2.4475468e-07 1.4612293e-06 -5.7225435e-08 -6.6973982e-07 -0.0065503763 0 19744600 -0.0065503768 -0.0065503768 2.4020349e-07 1.4346783e-06 -5.6145688e-08 -6.579221e-07 -0.0065503768 0 19744700 -0.0065503773 -0.0065503773 2.3577041e-07 1.4088495e-06 -5.509796e-08 -6.4644026e-07 -0.0065503773 0 19744800 -0.0065503777 -0.0065503777 2.3145218e-07 1.38372e-06 -5.4081092e-08 -6.3528242e-07 -0.0065503777 0 19744900 -0.0065503782 -0.0065503782 2.2724565e-07 1.359268e-06 -5.3093925e-08 -6.2443714e-07 -0.0065503782 0 19745000 -0.0065503786 -0.0065503786 2.2314772e-07 1.3354721e-06 -5.213539e-08 -6.1389353e-07 -0.0065503786 0 19745100 -0.006550379 -0.006550379 2.1915539e-07 1.3123117e-06 -5.1204457e-08 -6.0364102e-07 -0.006550379 0 19745200 -0.0065503795 -0.0065503795 2.1526572e-07 1.2897669e-06 -5.0300133e-08 -5.9366959e-07 -0.0065503795 0 19745300 -0.0065503799 -0.0065503799 2.1147585e-07 1.2678186e-06 -4.9421461e-08 -5.8396954e-07 -0.0065503799 0 19745400 -0.0065503803 -0.0065503803 2.0778301e-07 1.2464481e-06 -4.856753e-08 -5.7453157e-07 -0.0065503803 0 19745500 -0.0065503807 -0.0065503807 2.0418447e-07 1.2256377e-06 -4.7737473e-08 -5.6534681e-07 -0.0065503807 0 19745600 -0.0065503812 -0.0065503812 2.0067761e-07 1.2053699e-06 -4.6930456e-08 -5.5640666e-07 -0.0065503812 0 19745700 -0.0065503816 -0.0065503816 1.9725983e-07 1.1856281e-06 -4.6145665e-08 -5.4770292e-07 -0.0065503816 0 19745800 -0.006550382 -0.006550382 1.9392865e-07 1.1663959e-06 -4.5382326e-08 -5.3922765e-07 -0.006550382 0 19745900 -0.0065503824 -0.0065503824 1.9068165e-07 1.1476579e-06 -4.4639711e-08 -5.3097326e-07 -0.0065503824 0 19746000 -0.0065503828 -0.0065503828 1.8751645e-07 1.1293989e-06 -4.3917103e-08 -5.2293245e-07 -0.0065503828 0 19746100 -0.0065503832 -0.0065503832 1.8443073e-07 1.1116042e-06 -4.3213833e-08 -5.150982e-07 -0.0065503832 0 19746200 -0.0065503835 -0.0065503835 1.8142228e-07 1.0942598e-06 -4.2529228e-08 -5.0746372e-07 -0.0065503835 0 19746300 -0.0065503839 -0.0065503839 1.784889e-07 1.0773519e-06 -4.1862687e-08 -5.0002255e-07 -0.0065503839 0 19746400 -0.0065503843 -0.0065503843 1.756285e-07 1.0608675e-06 -4.1213565e-08 -4.9276841e-07 -0.0065503843 0 19746500 -0.0065503847 -0.0065503847 1.72839e-07 1.0447936e-06 -4.0581317e-08 -4.8569528e-07 -0.0065503847 0 19746600 -0.0065503851 -0.0065503851 1.7011841e-07 1.029118e-06 -3.9965366e-08 -4.7879736e-07 -0.0065503851 0 19746700 -0.0065503854 -0.0065503854 1.6746481e-07 1.0138287e-06 -3.9365173e-08 -4.7206908e-07 -0.0065503854 0 19746800 -0.0065503858 -0.0065503858 1.6487628e-07 9.9891413e-07 -3.878024e-08 -4.6550505e-07 -0.0065503858 0 19746900 -0.0065503862 -0.0065503862 1.62351e-07 9.8436317e-07 -3.8210056e-08 -4.5910012e-07 -0.0065503862 0 19747000 -0.0065503865 -0.0065503865 1.598872e-07 9.7016501e-07 -3.7654143e-08 -4.5284926e-07 -0.0065503865 0 19747100 -0.0065503869 -0.0065503869 1.5748314e-07 9.5630916e-07 -3.711205e-08 -4.467477e-07 -0.0065503869 0 19747200 -0.0065503872 -0.0065503872 1.5513714e-07 9.4278553e-07 -3.6583314e-08 -4.4079079e-07 -0.0065503872 0 19747300 -0.0065503876 -0.0065503876 1.5284757e-07 9.2958434e-07 -3.6067539e-08 -4.3497407e-07 -0.0065503876 0 19747400 -0.0065503879 -0.0065503879 1.5061286e-07 9.1669611e-07 -3.5564298e-08 -4.2929324e-07 -0.0065503879 0 19747500 -0.0065503883 -0.0065503883 1.4843145e-07 9.0411168e-07 -3.5073192e-08 -4.2374415e-07 -0.0065503883 0 19747600 -0.0065503886 -0.0065503886 1.4630185e-07 8.9182219e-07 -3.4593846e-08 -4.1832279e-07 -0.0065503886 0 19747700 -0.0065503889 -0.0065503889 1.4422263e-07 8.7981907e-07 -3.4125895e-08 -4.1302529e-07 -0.0065503889 0 19747800 -0.0065503893 -0.0065503893 1.4219236e-07 8.68094e-07 -3.3668985e-08 -4.0784795e-07 -0.0065503893 0 19747900 -0.0065503896 -0.0065503896 1.4020969e-07 8.5663897e-07 -3.3222763e-08 -4.0278714e-07 -0.0065503896 0 19748000 -0.0065503899 -0.0065503899 1.3827328e-07 8.4544619e-07 -3.278692e-08 -3.9783942e-07 -0.0065503899 0 19748100 -0.0065503902 -0.0065503902 1.3638186e-07 8.3450813e-07 -3.2361126e-08 -3.9300143e-07 -0.0065503902 0 19748200 -0.0065503906 -0.0065503906 1.3453415e-07 8.2381748e-07 -3.1945087e-08 -3.8826993e-07 -0.0065503906 0 19748300 -0.0065503909 -0.0065503909 1.3272897e-07 8.1336722e-07 -3.1538497e-08 -3.8364181e-07 -0.0065503909 0 19748400 -0.0065503912 -0.0065503912 1.3096513e-07 8.0315051e-07 -3.1141068e-08 -3.7911404e-07 -0.0065503912 0 19748500 -0.0065503915 -0.0065503915 1.2924148e-07 7.9316071e-07 -3.0752536e-08 -3.7468372e-07 -0.0065503915 0 19748600 -0.0065503918 -0.0065503918 1.2755692e-07 7.8339144e-07 -3.0372636e-08 -3.7034803e-07 -0.0065503918 0 19748700 -0.0065503921 -0.0065503921 1.2591038e-07 7.7383649e-07 -3.0001109e-08 -3.6610425e-07 -0.0065503921 0 19748800 -0.0065503924 -0.0065503924 1.2430079e-07 7.6448984e-07 -2.9637709e-08 -3.6194978e-07 -0.0065503924 0 19748900 -0.0065503928 -0.0065503928 1.2272715e-07 7.5534569e-07 -2.9282193e-08 -3.5788203e-07 -0.0065503928 0 19749000 -0.0065503931 -0.0065503931 1.2118849e-07 7.463984e-07 -2.8934339e-08 -3.5389859e-07 -0.0065503931 0 19749100 -0.0065503934 -0.0065503934 1.1968383e-07 7.3764247e-07 -2.8593927e-08 -3.4999705e-07 -0.0065503934 0 19749200 -0.0065503937 -0.0065503937 1.1821226e-07 7.2907267e-07 -2.8260723e-08 -3.4617516e-07 -0.0065503937 0 19749300 -0.0065503939 -0.0065503939 1.1677288e-07 7.2068384e-07 -2.793454e-08 -3.4243065e-07 -0.0065503939 0 19749400 -0.0065503942 -0.0065503942 1.1536481e-07 7.1247102e-07 -2.7615175e-08 -3.3876143e-07 -0.0065503942 0 19749500 -0.0065503945 -0.0065503945 1.139872e-07 7.044294e-07 -2.7302424e-08 -3.3516538e-07 -0.0065503945 0 19749600 -0.0065503948 -0.0065503948 1.1263923e-07 6.9655432e-07 -2.6996106e-08 -3.3164053e-07 -0.0065503948 0 19749700 -0.0065503951 -0.0065503951 1.1132012e-07 6.8884127e-07 -2.669603e-08 -3.2818489e-07 -0.0065503951 0 19749800 -0.0065503954 -0.0065503954 1.1002906e-07 6.8128583e-07 -2.6402051e-08 -3.2479661e-07 -0.0065503954 0 19749900 -0.0065503957 -0.0065503957 1.0876532e-07 6.738838e-07 -2.611397e-08 -3.2147388e-07 -0.0065503957 0 19750000 -0.006550396 -0.006550396 1.0752817e-07 6.6663105e-07 -2.5831623e-08 -3.1821491e-07 -0.006550396 0 19750100 -0.0065503962 -0.0065503962 1.063169e-07 6.5952359e-07 -2.5554878e-08 -3.1501802e-07 -0.0065503962 0 19750200 -0.0065503965 -0.0065503965 1.0513081e-07 6.5255755e-07 -2.5283557e-08 -3.1188155e-07 -0.0065503965 0 19750300 -0.0065503968 -0.0065503968 1.0396925e-07 6.4572917e-07 -2.5017524e-08 -3.088039e-07 -0.0065503968 0 19750400 -0.0065503971 -0.0065503971 1.0283157e-07 6.3903484e-07 -2.4756628e-08 -3.0578351e-07 -0.0065503971 0 19750500 -0.0065503973 -0.0065503973 1.0171713e-07 6.3247102e-07 -2.4500734e-08 -3.0281889e-07 -0.0065503973 0 19750600 -0.0065503976 -0.0065503976 1.0062532e-07 6.2603428e-07 -2.4249708e-08 -2.999086e-07 -0.0065503976 0 19750700 -0.0065503979 -0.0065503979 9.9555558e-08 6.1972132e-07 -2.4003424e-08 -2.9705123e-07 -0.0065503979 0 19750800 -0.0065503981 -0.0065503981 9.850727e-08 6.1352893e-07 -2.3761731e-08 -2.9424539e-07 -0.0065503981 0 19750900 -0.0065503984 -0.0065503984 9.7479874e-08 6.0745395e-07 -2.3524546e-08 -2.9148978e-07 -0.0065503984 0 19751000 -0.0065503986 -0.0065503986 9.6472852e-08 6.014934e-07 -2.3291731e-08 -2.8878311e-07 -0.0065503986 0 19751100 -0.0065503989 -0.0065503989 9.5485674e-08 5.9564433e-07 -2.3063166e-08 -2.8612414e-07 -0.0065503989 0 19751200 -0.0065503992 -0.0065503992 9.4517808e-08 5.8990387e-07 -2.2838755e-08 -2.8351169e-07 -0.0065503992 0 19751259 -0.0065503993 -0.0065503993 9.3955639e-08 5.8656683e-07 -2.2708253e-08 -2.8199166e-07 -0.0065503993 0 Loop time of 43.7408 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655035549331 -0.00655039930939 -0.00655039931194 Force two-norm initial, final = 8.67459e-06 1.59766e-06 Force max component initial, final = 7.6973e-06 3.39714e-07 Final line search alpha, max atom move = 1 3.39714e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.738 | 39.738 | 39.738 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9014 | 0.9014 | 0.9014 | 0.0 | 2.06 Output | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.05 Modify | 0.04749 | 0.04749 | 0.04749 | 0.0 | 0.11 Other | | 3.03 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19751259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19751259 -0.0065503785 -0.0065503785 3.393512e-05 -9.3643643e-05 3.7010483e-05 0.00015843852 -0.0065503785 0 19751300 -0.0065503786 -0.0065503786 2.2362395e-07 -7.4646269e-06 3.2588757e-06 4.876623e-06 -0.0065503786 0 19751400 -0.0065503788 -0.0065503788 1.2401728e-07 7.2616374e-07 -1.3722183e-08 -3.403897e-07 -0.0065503788 0 19751500 -0.0065503791 -0.0065503791 1.2221304e-07 7.3280213e-07 -2.8422361e-08 -3.3774063e-07 -0.0065503791 0 19751600 -0.0065503794 -0.0065503794 1.2044409e-07 7.2292335e-07 -2.8082046e-08 -3.3350903e-07 -0.0065503794 0 19751700 -0.0065503796 -0.0065503796 1.1871919e-07 7.1324189e-07 -2.7705764e-08 -3.2937855e-07 -0.0065503796 0 19751800 -0.0065503799 -0.0065503799 1.170371e-07 7.0379509e-07 -2.7338583e-08 -3.253452e-07 -0.0065503799 0 19751900 -0.0065503801 -0.0065503801 1.1539658e-07 6.9457604e-07 -2.6980344e-08 -3.2140597e-07 -0.0065503801 0 19752000 -0.0065503804 -0.0065503804 1.1379638e-07 6.8557788e-07 -2.6630765e-08 -3.1755796e-07 -0.0065503804 0 19752100 -0.0065503806 -0.0065503806 1.1223537e-07 6.7679402e-07 -2.6289567e-08 -3.1379835e-07 -0.0065503806 0 19752200 -0.0065503809 -0.0065503809 1.1071237e-07 6.6821806e-07 -2.5956483e-08 -3.1012446e-07 -0.0065503809 0 19752300 -0.0065503811 -0.0065503811 1.0922629e-07 6.5984382e-07 -2.5631271e-08 -3.0653367e-07 -0.0065503811 0 19752400 -0.0065503814 -0.0065503814 1.0777607e-07 6.5166532e-07 -2.531367e-08 -3.0302345e-07 -0.0065503814 0 19752500 -0.0065503816 -0.0065503816 1.0636065e-07 6.436768e-07 -2.500344e-08 -2.995914e-07 -0.0065503816 0 19752600 -0.0065503819 -0.0065503819 1.0497901e-07 6.3587261e-07 -2.4700395e-08 -2.9623517e-07 -0.0065503819 0 19752700 -0.0065503821 -0.0065503821 1.0363021e-07 6.2824738e-07 -2.4404266e-08 -2.9295247e-07 -0.0065503821 0 19752800 -0.0065503824 -0.0065503824 1.0231328e-07 6.2079585e-07 -2.4114868e-08 -2.8974114e-07 -0.0065503824 0 19752900 -0.0065503826 -0.0065503826 1.0102731e-07 6.1351297e-07 -2.3831985e-08 -2.8659906e-07 -0.0065503826 0 19753000 -0.0065503828 -0.0065503828 9.9771402e-08 6.0639382e-07 -2.3555411e-08 -2.835242e-07 -0.0065503828 0 19753100 -0.0065503831 -0.0065503831 9.8544685e-08 5.9943363e-07 -2.3284983e-08 -2.8051459e-07 -0.0065503831 0 19753200 -0.0065503833 -0.0065503833 9.7346347e-08 5.9262786e-07 -2.3020498e-08 -2.7756832e-07 -0.0065503833 0 19753300 -0.0065503835 -0.0065503835 9.6175561e-08 5.8597202e-07 -2.2761772e-08 -2.7468356e-07 -0.0065503835 0 19753400 -0.0065503838 -0.0065503838 9.5031543e-08 5.7946183e-07 -2.2508651e-08 -2.7185854e-07 -0.0065503838 0 19753500 -0.006550384 -0.006550384 9.3913526e-08 5.730931e-07 -2.2260967e-08 -2.6909155e-07 -0.006550384 0 19753600 -0.0065503842 -0.0065503842 9.2820784e-08 5.6686181e-07 -2.2018546e-08 -2.6638091e-07 -0.0065503842 0 19753700 -0.0065503844 -0.0065503844 9.1752591e-08 5.6076406e-07 -2.178125e-08 -2.6372504e-07 -0.0065503844 0 19753800 -0.0065503847 -0.0065503847 9.0708258e-08 5.5479607e-07 -2.1548911e-08 -2.6112238e-07 -0.0065503847 0 19753900 -0.0065503849 -0.0065503849 8.9687118e-08 5.4895417e-07 -2.1321393e-08 -2.5857142e-07 -0.0065503849 0 19754000 -0.0065503851 -0.0065503851 8.8688501e-08 5.4323482e-07 -2.109858e-08 -2.5607074e-07 -0.0065503851 0 19754100 -0.0065503853 -0.0065503853 8.7711785e-08 5.3763458e-07 -2.0880311e-08 -2.5361892e-07 -0.0065503853 0 19754200 -0.0065503855 -0.0065503855 8.6756365e-08 5.3215016e-07 -2.066645e-08 -2.5121461e-07 -0.0065503855 0 19754300 -0.0065503858 -0.0065503858 8.5821637e-08 5.267783e-07 -2.0456891e-08 -2.488565e-07 -0.0065503858 0 19754400 -0.006550386 -0.006550386 8.4907027e-08 5.215159e-07 -2.0251506e-08 -2.4654331e-07 -0.006550386 0 19754500 -0.0065503862 -0.0065503862 8.4011968e-08 5.1635993e-07 -2.0050183e-08 -2.4427384e-07 -0.0065503862 0 19754600 -0.0065503864 -0.0065503864 8.3135943e-08 5.1130749e-07 -1.985279e-08 -2.4204687e-07 -0.0065503864 0 19754700 -0.0065503866 -0.0065503866 8.2278409e-08 5.0635573e-07 -1.965923e-08 -2.3986127e-07 -0.0065503866 0 19754800 -0.0065503868 -0.0065503868 8.1438851e-08 5.0150189e-07 -1.9469403e-08 -2.3771593e-07 -0.0065503868 0 19754900 -0.006550387 -0.006550387 8.0616787e-08 4.9674333e-07 -1.9283197e-08 -2.3560977e-07 -0.006550387 0 19755000 -0.0065503872 -0.0065503872 7.9811737e-08 4.9207746e-07 -1.9100515e-08 -2.3354173e-07 -0.0065503872 0 19755100 -0.0065503874 -0.0065503874 7.902324e-08 4.8750181e-07 -1.8921255e-08 -2.3151083e-07 -0.0065503874 0 19755200 -0.0065503877 -0.0065503877 7.8250839e-08 4.8301392e-07 -1.8745333e-08 -2.2951607e-07 -0.0065503877 0 19755300 -0.0065503879 -0.0065503879 7.7494106e-08 4.7861147e-07 -1.8572645e-08 -2.2755651e-07 -0.0065503879 0 19755400 -0.0065503881 -0.0065503881 7.6752603e-08 4.7429217e-07 -1.8403132e-08 -2.2563123e-07 -0.0065503881 0 19755500 -0.0065503883 -0.0065503883 7.6025935e-08 4.7005383e-07 -1.8236679e-08 -2.2373935e-07 -0.0065503883 0 19755600 -0.0065503885 -0.0065503885 7.5313698e-08 4.6589431e-07 -1.8073222e-08 -2.2187999e-07 -0.0065503885 0 19755700 -0.0065503887 -0.0065503887 7.4615508e-08 4.6181154e-07 -1.7912666e-08 -2.2005235e-07 -0.0065503887 0 19755800 -0.0065503889 -0.0065503889 7.3930993e-08 4.5780351e-07 -1.775495e-08 -2.1825558e-07 -0.0065503889 0 19755900 -0.0065503891 -0.0065503891 7.3259774e-08 4.5386826e-07 -1.7600003e-08 -2.1648894e-07 -0.0065503891 0 19756000 -0.0065503893 -0.0065503893 7.2601527e-08 4.5000393e-07 -1.7447724e-08 -2.1475162e-07 -0.0065503893 0 19756100 -0.0065503894 -0.0065503894 7.1955885e-08 4.4620866e-07 -1.7298074e-08 -2.1304293e-07 -0.0065503894 0 19756200 -0.0065503896 -0.0065503896 7.1322527e-08 4.4248069e-07 -1.715098e-08 -2.1136213e-07 -0.0065503896 0 19756300 -0.0065503898 -0.0065503898 7.0701131e-08 4.388183e-07 -1.7006366e-08 -2.0970854e-07 -0.0065503898 0 19756400 -0.00655039 -0.00655039 7.0091383e-08 4.3521981e-07 -1.6864173e-08 -2.0808148e-07 -0.00655039 0 19756500 -0.0065503902 -0.0065503902 6.9492985e-08 4.3168361e-07 -1.6724344e-08 -2.0648031e-07 -0.0065503902 0 19756600 -0.0065503904 -0.0065503904 6.8905638e-08 4.2820812e-07 -1.6586814e-08 -2.0490439e-07 -0.0065503904 0 19756700 -0.0065503906 -0.0065503906 6.8329059e-08 4.2479181e-07 -1.6451524e-08 -2.0335311e-07 -0.0065503906 0 19756800 -0.0065503908 -0.0065503908 6.7762966e-08 4.2143321e-07 -1.6318432e-08 -2.0182588e-07 -0.0065503908 0 19756900 -0.006550391 -0.006550391 6.7207101e-08 4.1813088e-07 -1.6187465e-08 -2.0032212e-07 -0.006550391 0 19757000 -0.0065503911 -0.0065503911 6.6661206e-08 4.1488344e-07 -1.6058577e-08 -1.9884125e-07 -0.0065503911 0 19757100 -0.0065503913 -0.0065503913 6.6125008e-08 4.1168952e-07 -1.5931721e-08 -1.9738277e-07 -0.0065503913 0 19757200 -0.0065503915 -0.0065503915 6.5598281e-08 4.0854781e-07 -1.5806846e-08 -1.9594612e-07 -0.0065503915 0 19757300 -0.0065503917 -0.0065503917 6.5080782e-08 4.0545705e-07 -1.5683899e-08 -1.945308e-07 -0.0065503917 0 19757400 -0.0065503919 -0.0065503919 6.4572276e-08 4.0241598e-07 -1.5562836e-08 -1.9313631e-07 -0.0065503919 0 19757500 -0.006550392 -0.006550392 6.4072534e-08 3.9942341e-07 -1.5443624e-08 -1.9176218e-07 -0.006550392 0 19757600 -0.0065503922 -0.0065503922 6.3581347e-08 3.9647817e-07 -1.5326198e-08 -1.9040793e-07 -0.0065503922 0 19757700 -0.0065503924 -0.0065503924 6.3098499e-08 3.9357914e-07 -1.5210535e-08 -1.8907311e-07 -0.0065503924 0 19757800 -0.0065503926 -0.0065503926 6.2623791e-08 3.9072522e-07 -1.509658e-08 -1.8775726e-07 -0.0065503926 0 19757900 -0.0065503928 -0.0065503928 6.2157019e-08 3.8791533e-07 -1.4984294e-08 -1.8645998e-07 -0.0065503928 0 19758000 -0.0065503929 -0.0065503929 6.1697984e-08 3.8514843e-07 -1.4873642e-08 -1.8518084e-07 -0.0065503929 0 19758100 -0.0065503931 -0.0065503931 6.1246494e-08 3.8242353e-07 -1.4764604e-08 -1.8391944e-07 -0.0065503931 0 19758200 -0.0065503933 -0.0065503933 6.0802393e-08 3.7973964e-07 -1.4657094e-08 -1.8267537e-07 -0.0065503933 0 19758300 -0.0065503934 -0.0065503934 6.0365476e-08 3.7709582e-07 -1.4551128e-08 -1.8144827e-07 -0.0065503934 0 19758400 -0.0065503936 -0.0065503936 5.9935575e-08 3.7449113e-07 -1.4446648e-08 -1.8023776e-07 -0.0065503936 0 19758500 -0.0065503938 -0.0065503938 5.9512531e-08 3.7192468e-07 -1.434362e-08 -1.7904347e-07 -0.0065503938 0 19758600 -0.006550394 -0.006550394 5.9096182e-08 3.6939561e-07 -1.4242009e-08 -1.7786506e-07 -0.006550394 0 19758700 -0.0065503941 -0.0065503941 5.8686348e-08 3.6690305e-07 -1.4141807e-08 -1.767022e-07 -0.0065503941 0 19758800 -0.0065503943 -0.0065503943 5.8282905e-08 3.6444619e-07 -1.404295e-08 -1.7555452e-07 -0.0065503943 0 19758900 -0.0065503945 -0.0065503945 5.7885687e-08 3.6202423e-07 -1.3945432e-08 -1.7442173e-07 -0.0065503945 0 19759000 -0.0065503946 -0.0065503946 5.7494552e-08 3.5963637e-07 -1.3849207e-08 -1.7330351e-07 -0.0065503946 0 19759100 -0.0065503948 -0.0065503948 5.7109358e-08 3.5728189e-07 -1.3754261e-08 -1.7219956e-07 -0.0065503948 0 19759200 -0.0065503949 -0.0065503949 5.6729962e-08 3.5496002e-07 -1.3660561e-08 -1.7110957e-07 -0.0065503949 0 19759300 -0.0065503951 -0.0065503951 5.6356244e-08 3.5267007e-07 -1.356808e-08 -1.7003326e-07 -0.0065503951 0 19759400 -0.0065503953 -0.0065503953 5.5988068e-08 3.5041132e-07 -1.3476795e-08 -1.6897033e-07 -0.0065503953 0 19759500 -0.0065503954 -0.0065503954 5.5625308e-08 3.4818313e-07 -1.3386668e-08 -1.6792053e-07 -0.0065503954 0 19759600 -0.0065503956 -0.0065503956 5.526784e-08 3.459848e-07 -1.329769e-08 -1.6688359e-07 -0.0065503956 0 19759700 -0.0065503957 -0.0065503957 5.4915544e-08 3.4381572e-07 -1.3209832e-08 -1.6585925e-07 -0.0065503957 0 19759800 -0.0065503959 -0.0065503959 5.4568307e-08 3.4167524e-07 -1.3123072e-08 -1.6484724e-07 -0.0065503959 0 19759900 -0.0065503961 -0.0065503961 5.4226013e-08 3.3956277e-07 -1.3037383e-08 -1.6384735e-07 -0.0065503961 0 19760000 -0.0065503962 -0.0065503962 5.3888559e-08 3.3747772e-07 -1.2952741e-08 -1.6285931e-07 -0.0065503962 0 19760100 -0.0065503964 -0.0065503964 5.3555834e-08 3.3541952e-07 -1.2869132e-08 -1.6188289e-07 -0.0065503964 0 19760200 -0.0065503965 -0.0065503965 5.3227725e-08 3.333876e-07 -1.2786539e-08 -1.6091789e-07 -0.0065503965 0 19760300 -0.0065503967 -0.0065503967 5.2904143e-08 3.3138142e-07 -1.2704936e-08 -1.5996406e-07 -0.0065503967 0 19760400 -0.0065503968 -0.0065503968 5.2584993e-08 3.2940045e-07 -1.2624287e-08 -1.5902118e-07 -0.0065503968 0 19760500 -0.006550397 -0.006550397 5.2270174e-08 3.2744419e-07 -1.2544597e-08 -1.5808907e-07 -0.006550397 0 19760600 -0.0065503971 -0.0065503971 5.1959583e-08 3.255121e-07 -1.2465844e-08 -1.5716751e-07 -0.0065503971 0 19760700 -0.0065503973 -0.0065503973 5.1653139e-08 3.2360373e-07 -1.2388005e-08 -1.562563e-07 -0.0065503973 0 19760800 -0.0065503974 -0.0065503974 5.1350765e-08 3.2171859e-07 -1.2311049e-08 -1.5535525e-07 -0.0065503974 0 19760900 -0.0065503976 -0.0065503976 5.1052355e-08 3.1985621e-07 -1.2234983e-08 -1.5446417e-07 -0.0065503976 0 19761000 -0.0065503977 -0.0065503977 5.075783e-08 3.1801615e-07 -1.2159779e-08 -1.5358288e-07 -0.0065503977 0 19761100 -0.0065503979 -0.0065503979 5.0467128e-08 3.1619797e-07 -1.208541e-08 -1.5271118e-07 -0.0065503979 0 19761200 -0.006550398 -0.006550398 5.0180144e-08 3.1440124e-07 -1.2011873e-08 -1.5184893e-07 -0.006550398 0 19761259 -0.0065503981 -0.0065503981 5.0012538e-08 3.1335105e-07 -1.196888e-08 -1.5134455e-07 -0.0065503981 0 Loop time of 43.8513 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655037845286 -0.00655039811178 -0.00655039811324 Force two-norm initial, final = 1.71053e-06 1.20726e-06 Force max component initial, final = 4.18893e-07 2.46449e-07 Final line search alpha, max atom move = 1 2.46449e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90469 | 0.90469 | 0.90469 | 0.0 | 2.06 Output | 0.019847 | 0.019847 | 0.019847 | 0.0 | 0.05 Modify | 0.010799 | 0.010799 | 0.010799 | 0.0 | 0.02 Other | | 3.088 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19761259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19761259 -0.0065509613 -0.0065509613 -0.00079517755 0.00061301905 -0.00047562739 -0.0025229243 -0.0065509613 0 19761300 -0.0065509617 -0.0065509617 -2.553854e-06 7.9186544e-05 -1.3053874e-05 -7.3794231e-05 -0.0065509617 0 19761400 -0.006550962 -0.006550962 -2.7844881e-07 -1.081943e-06 -8.754728e-08 3.3414388e-07 -0.006550962 0 19761500 -0.0065509622 -0.0065509622 -2.6934099e-07 -1.1841541e-06 2.5579505e-08 3.5055162e-07 -0.0065509622 0 19761600 -0.0065509625 -0.0065509625 -2.6049031e-07 -1.1463997e-06 2.5172647e-08 3.3975617e-07 -0.0065509625 0 19761700 -0.0065509627 -0.0065509627 -2.5194267e-07 -1.1094628e-06 2.4420772e-08 3.2921404e-07 -0.0065509627 0 19761800 -0.0065509629 -0.0065509629 -2.4368675e-07 -1.0736658e-06 2.3682869e-08 3.189227e-07 -0.0065509629 0 19761900 -0.0065509631 -0.0065509631 -2.3571139e-07 -1.0389734e-06 2.2960122e-08 3.0887911e-07 -0.0065509631 0 19762000 -0.0065509633 -0.0065509633 -2.2800593e-07 -1.0053504e-06 2.2252577e-08 2.9908006e-07 -0.0065509633 0 19762100 -0.0065509635 -0.0065509635 -2.2056018e-07 -9.7276291e-07 2.1560264e-08 2.895221e-07 -0.0065509635 0 19762200 -0.0065509637 -0.0065509637 -2.1336437e-07 -9.4117792e-07 2.0883185e-08 2.8020164e-07 -0.0065509637 0 19762300 -0.0065509639 -0.0065509639 -2.0640914e-07 -9.1056364e-07 2.02213e-08 2.7111493e-07 -0.0065509639 0 19762400 -0.006550964 -0.006550964 -1.9968554e-07 -8.8088926e-07 1.9574527e-08 2.622581e-07 -0.006550964 0 19762500 -0.0065509642 -0.0065509642 -1.9318501e-07 -8.5212499e-07 1.8942797e-08 2.5362715e-07 -0.0065509642 0 19762600 -0.0065509644 -0.0065509644 -1.8689932e-07 -8.2424197e-07 1.8325973e-08 2.4521803e-07 -0.0065509644 0 19762700 -0.0065509645 -0.0065509645 -1.8082061e-07 -7.9721232e-07 1.7723912e-08 2.3702657e-07 -0.0065509645 0 19762800 -0.0065509647 -0.0065509647 -1.7494132e-07 -7.7100904e-07 1.7136481e-08 2.290486e-07 -0.0065509647 0 19762900 -0.0065509649 -0.0065509649 -1.6925421e-07 -7.45606e-07 1.6563485e-08 2.2127988e-07 -0.0065509649 0 19763000 -0.006550965 -0.006550965 -1.6375233e-07 -7.2097791e-07 1.6004756e-08 2.1371616e-07 -0.006550965 0 19763100 -0.0065509652 -0.0065509652 -1.5842904e-07 -6.9710033e-07 1.5460075e-08 2.0635314e-07 -0.0065509652 0 19763200 -0.0065509653 -0.0065509653 -1.5327792e-07 -6.7394957e-07 1.4929249e-08 1.9918656e-07 -0.0065509653 0 19763300 -0.0065509654 -0.0065509654 -1.4829286e-07 -6.5150275e-07 1.4412052e-08 1.9221213e-07 -0.0065509654 0 19763400 -0.0065509656 -0.0065509656 -1.4346794e-07 -6.2973769e-07 1.3908255e-08 1.8542561e-07 -0.0065509656 0 19763500 -0.0065509657 -0.0065509657 -1.3879752e-07 -6.0863294e-07 1.3417632e-08 1.7882275e-07 -0.0065509657 0 19763600 -0.0065509658 -0.0065509658 -1.3427616e-07 -5.8816775e-07 1.2939943e-08 1.7239933e-07 -0.0065509658 0 19763700 -0.006550966 -0.006550966 -1.2989864e-07 -5.6832204e-07 1.2474937e-08 1.6615119e-07 -0.006550966 0 19763800 -0.0065509661 -0.0065509661 -1.2565994e-07 -5.4907638e-07 1.2022379e-08 1.6007418e-07 -0.0065509661 0 19763900 -0.0065509662 -0.0065509662 -1.2155524e-07 -5.3041195e-07 1.1582015e-08 1.5416423e-07 -0.0065509662 0 19764000 -0.0065509663 -0.0065509663 -1.1757989e-07 -5.1231054e-07 1.1153595e-08 1.4841727e-07 -0.0065509663 0 19764100 -0.0065509665 -0.0065509665 -1.1372945e-07 -4.9475455e-07 1.0736869e-08 1.4282934e-07 -0.0065509665 0 19764200 -0.0065509666 -0.0065509666 -1.0999962e-07 -4.7772693e-07 1.0331575e-08 1.3739649e-07 -0.0065509666 0 19764300 -0.0065509667 -0.0065509667 -1.0638628e-07 -4.6121117e-07 9.9374648e-09 1.3211485e-07 -0.0065509667 0 19764400 -0.0065509668 -0.0065509668 -1.0288545e-07 -4.451913e-07 9.5543088e-09 1.2698063e-07 -0.0065509668 0 19764500 -0.0065509669 -0.0065509669 -9.9493328e-08 -4.2965189e-07 9.1818278e-09 1.2199007e-07 -0.0065509669 0 19764600 -0.006550967 -0.006550967 -9.6206218e-08 -4.1457795e-07 8.8197952e-09 1.171395e-07 -0.006550967 0 19764700 -0.0065509671 -0.0065509671 -9.3020597e-08 -3.9995503e-07 8.4679537e-09 1.1242529e-07 -0.0065509671 0 19764800 -0.0065509672 -0.0065509672 -8.9933044e-08 -3.8576909e-07 8.12606e-09 1.078439e-07 -0.0065509672 0 19764900 -0.0065509673 -0.0065509673 -8.6940287e-08 -3.720066e-07 7.7938732e-09 1.0339186e-07 -0.0065509673 0 19765000 -0.0065509674 -0.0065509674 -8.4039157e-08 -3.586544e-07 7.4711534e-09 9.9065775e-08 -0.0065509674 0 19765100 -0.0065509675 -0.0065509675 -8.1226606e-08 -3.456998e-07 7.1576839e-09 9.4862297e-08 -0.0065509675 0 19765200 -0.0065509676 -0.0065509676 -7.8499708e-08 -3.331305e-07 6.8532125e-09 9.0778162e-08 -0.0065509676 0 19765300 -0.0065509677 -0.0065509677 -7.5855633e-08 -3.2093459e-07 6.5575085e-09 8.6810178e-08 -0.0065509677 0 19765400 -0.0065509678 -0.0065509678 -7.3291658e-08 -3.0910054e-07 6.2703588e-09 8.2955208e-08 -0.0065509678 0 19765500 -0.0065509679 -0.0065509679 -7.080514e-08 -2.976172e-07 5.9915436e-09 7.9210234e-08 -0.0065509679 0 19765600 -0.006550968 -0.006550968 -6.8393567e-08 -2.8647378e-07 5.7208385e-09 7.5572236e-08 -0.006550968 0 19765700 -0.0065509681 -0.0065509681 -6.6054482e-08 -2.7565979e-07 5.4580324e-09 7.2038313e-08 -0.0065509681 0 19765800 -0.0065509682 -0.0065509682 -6.3785534e-08 -2.6516514e-07 5.2029251e-09 6.8605612e-08 -0.0065509682 0 19765900 -0.0065509683 -0.0065509683 -6.1584443e-08 -2.5498001e-07 4.9553059e-09 6.5271377e-08 -0.0065509683 0 19766000 -0.0065509684 -0.0065509684 -5.9449033e-08 -2.4509493e-07 4.7149698e-09 6.2032866e-08 -0.0065509684 0 19766100 -0.0065509685 -0.0065509685 -5.7377181e-08 -2.3550072e-07 4.4817167e-09 5.8887461e-08 -0.0065509685 0 19766200 -0.0065509686 -0.0065509686 -5.5366833e-08 -2.2618846e-07 4.2553787e-09 5.5832576e-08 -0.0065509686 0 19766300 -0.0065509686 -0.0065509686 -5.3416047e-08 -2.1714956e-07 4.0357293e-09 5.2865687e-08 -0.0065509686 0 19766400 -0.0065509687 -0.0065509687 -5.1522893e-08 -2.0837567e-07 3.8226288e-09 4.9984358e-08 -0.0065509687 0 19766500 -0.0065509688 -0.0065509688 -4.9685553e-08 -1.9985872e-07 3.6158695e-09 4.7186197e-08 -0.0065509688 0 19766600 -0.0065509689 -0.0065509689 -4.7902252e-08 -1.915909e-07 3.4152799e-09 4.4468861e-08 -0.0065509689 0 19766700 -0.006550969 -0.006550969 -4.6171284e-08 -1.8356464e-07 3.2206891e-09 4.1830097e-08 -0.006550969 0 19766800 -0.0065509691 -0.0065509691 -4.449098e-08 -1.757726e-07 3.0319388e-09 3.9267718e-08 -0.0065509691 0 19766900 -0.0065509692 -0.0065509692 -4.2859774e-08 -1.6820771e-07 2.848837e-09 3.6779547e-08 -0.0065509692 0 19767000 -0.0065509692 -0.0065509692 -4.1276098e-08 -1.6086307e-07 2.6712666e-09 3.4363509e-08 -0.0065509692 0 19767100 -0.0065509693 -0.0065509693 -3.9738465e-08 -1.5373201e-07 2.4990503e-09 3.2017565e-08 -0.0065509693 0 19767200 -0.0065509694 -0.0065509694 -3.8245457e-08 -1.4680812e-07 2.332036e-09 2.973971e-08 -0.0065509694 0 19767300 -0.0065509695 -0.0065509695 -3.679567e-08 -1.4008513e-07 2.1700723e-09 2.7528051e-08 -0.0065509695 0 19767400 -0.0065509696 -0.0065509696 -3.538776e-08 -1.3355701e-07 2.0130304e-09 2.5380701e-08 -0.0065509696 0 19767500 -0.0065509696 -0.0065509696 -3.4020432e-08 -1.272179e-07 1.8607561e-09 2.3295845e-08 -0.0065509696 0 19767600 -0.0065509697 -0.0065509697 -3.2692441e-08 -1.2106212e-07 1.7131179e-09 2.1271674e-08 -0.0065509697 0 19767700 -0.0065509698 -0.0065509698 -3.1402566e-08 -1.1508418e-07 1.5699779e-09 1.9306506e-08 -0.0065509698 0 19767800 -0.0065509699 -0.0065509699 -3.0149631e-08 -1.0927875e-07 1.4312192e-09 1.7398634e-08 -0.0065509699 0 19767900 -0.0065509699 -0.0065509699 -2.8932512e-08 -1.0364068e-07 1.2967043e-09 1.5546444e-08 -0.0065509699 0 19768000 -0.00655097 -0.00655097 -2.7750111e-08 -9.8164996e-08 1.1663154e-09 1.3748349e-08 -0.00655097 0 19768100 -0.0065509701 -0.0065509701 -2.6601359e-08 -9.2846826e-08 1.0399382e-09 1.200281e-08 -0.0065509701 0 19768200 -0.0065509702 -0.0065509702 -2.5485243e-08 -8.7681503e-08 9.1745069e-10 1.0308322e-08 -0.0065509702 0 19768300 -0.0065509702 -0.0065509702 -2.4400773e-08 -8.266447e-08 7.9873374e-10 8.6634188e-09 -0.0065509702 0 19768400 -0.0065509703 -0.0065509703 -2.3346979e-08 -7.7791344e-08 6.8369586e-10 7.0667108e-09 -0.0065509703 0 19768500 -0.0065509704 -0.0065509704 -2.2322943e-08 -7.3057854e-08 5.7221555e-10 5.5168085e-09 -0.0065509704 0 19768600 -0.0065509705 -0.0065509705 -2.132777e-08 -6.8459892e-08 4.6419441e-10 4.0123861e-09 -0.0065509705 0 19768700 -0.0065509705 -0.0065509705 -2.0360584e-08 -6.3993409e-08 3.5952869e-10 2.5521295e-09 -0.0065509705 0 19768800 -0.0065509706 -0.0065509706 -1.9420554e-08 -5.9654575e-08 2.5812143e-10 1.1347907e-09 -0.0065509706 0 19768900 -0.0065509707 -0.0065509707 -1.850687e-08 -5.543961e-08 1.5987726e-10 -2.4087659e-10 -0.0065509707 0 19769000 -0.0065509708 -0.0065509708 -1.761873e-08 -5.1344883e-08 6.4709634e-11 -1.5760168e-09 -0.0065509708 0 19769100 -0.0065509708 -0.0065509708 -1.6755392e-08 -4.7366852e-08 -2.74833e-11 -2.8718391e-09 -0.0065509708 0 19769200 -0.0065509709 -0.0065509709 -1.5916099e-08 -4.3502116e-08 -1.1677645e-10 -4.1294044e-09 -0.0065509709 0 19769300 -0.006550971 -0.006550971 -1.5100154e-08 -3.9747339e-08 -2.0326105e-10 -5.3498615e-09 -0.006550971 0 19769400 -0.006550971 -0.006550971 -1.4306864e-08 -3.6099328e-08 -2.8701952e-10 -6.5342435e-09 -0.006550971 0 19769500 -0.0065509711 -0.0065509711 -1.3535556e-08 -3.2554965e-08 -3.6812658e-10 -7.6835762e-09 -0.0065509711 0 19769600 -0.0065509712 -0.0065509712 -1.2785583e-08 -2.9111227e-08 -4.4666604e-10 -8.7988554e-09 -0.0065509712 0 19769700 -0.0065509712 -0.0065509712 -1.2056321e-08 -2.5765197e-08 -5.2270543e-10 -9.8810603e-09 -0.0065509712 0 19769800 -0.0065509713 -0.0065509713 -1.1347166e-08 -2.2514038e-08 -5.9632579e-10 -1.0931135e-08 -0.0065509713 0 19769900 -0.0065509714 -0.0065509714 -1.0657529e-08 -1.9354997e-08 -6.6760291e-10 -1.1949988e-08 -0.0065509714 0 19770000 -0.0065509715 -0.0065509715 -9.9868415e-09 -1.6285423e-08 -7.3660004e-10 -1.2938501e-08 -0.0065509715 0 19770100 -0.0065509715 -0.0065509715 -9.3345484e-09 -1.3302713e-08 -8.0337791e-10 -1.3897555e-08 -0.0065509715 0 19770200 -0.0065509716 -0.0065509716 -8.7001221e-09 -1.0404391e-08 -8.6801014e-10 -1.4827965e-08 -0.0065509716 0 19770300 -0.0065509717 -0.0065509717 -8.0830386e-09 -7.5880035e-09 -9.3055282e-10 -1.573056e-08 -0.0065509717 0 19770400 -0.0065509717 -0.0065509717 -7.482799e-09 -4.8512036e-09 -9.9107396e-10 -1.6606119e-08 -0.0065509717 0 19770500 -0.0065509718 -0.0065509718 -6.898925e-09 -2.1917187e-09 -1.0496323e-09 -1.7455424e-08 -0.0065509718 0 19770600 -0.0065509719 -0.0065509719 -6.3309346e-09 3.9267178e-10 -1.1062777e-09 -1.8279198e-08 -0.0065509719 0 19770700 -0.0065509719 -0.0065509719 -5.7783913e-09 2.9041022e-09 -1.1610989e-09 -1.9078177e-08 -0.0065509719 0 19770800 -0.006550972 -0.006550972 -5.2408267e-09 5.3446696e-09 -1.2140913e-09 -1.9853058e-08 -0.006550972 0 19770900 -0.006550972 -0.006550972 -4.7178282e-09 7.7163894e-09 -1.2653478e-09 -2.0604526e-08 -0.006550972 0 19771000 -0.0065509721 -0.0065509721 -4.2089757e-09 1.002122e-08 -1.3149156e-09 -2.1333231e-08 -0.0065509721 0 19771100 -0.0065509722 -0.0065509722 -3.7138811e-09 1.2261041e-08 -1.3628429e-09 -2.2039841e-08 -0.0065509722 0 19771200 -0.0065509722 -0.0065509722 -3.2321444e-09 1.4437704e-08 -1.4091816e-09 -2.2724956e-08 -0.0065509722 0 19771259 -0.0065509723 -0.0065509723 -2.9540362e-09 1.5693039e-08 -1.4357958e-09 -2.3119352e-08 -0.0065509723 0 Loop time of 43.8865 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655096132578 -0.00655097227488 -0.00655097227552 Force two-norm initial, final = 7.16428e-06 7.97048e-07 Force max component initial, final = 6.67036e-06 1.59084e-07 Final line search alpha, max atom move = 1 1.59084e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.752 | 39.752 | 39.752 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0193 | 1.0193 | 1.0193 | 0.0 | 2.32 Output | 0.0033717 | 0.0033717 | 0.0033717 | 0.0 | 0.01 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.33 Other | | 2.967 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19771259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19771259 -0.0065522049 -0.0065522049 -0.0017511865 0.0012163348 -0.0013453522 -0.005124542 -0.0065522049 0 19771300 -0.0065522065 -0.0065522065 -5.6742225e-06 0.00017383847 -4.5980354e-05 -0.00014488078 -0.0065522065 0 19771400 -0.0065522074 -0.0065522074 -7.2025376e-07 -2.6106832e-06 -2.7633674e-07 7.2625863e-07 -0.0065522074 0 19771500 -0.0065522081 -0.0065522081 -6.9856567e-07 -2.8652747e-06 4.1228627e-09 7.654548e-07 -0.0065522081 0 19771600 -0.0065522089 -0.0065522089 -6.7748835e-07 -2.7892386e-06 5.4604213e-09 7.5131315e-07 -0.0065522089 0 19771700 -0.0065522096 -0.0065522096 -6.571644e-07 -2.7145661e-06 5.8762303e-09 7.3719668e-07 -0.0065522096 0 19771800 -0.0065522103 -0.0065522103 -6.3756297e-07 -2.6420534e-06 6.2381106e-09 7.2312643e-07 -0.0065522103 0 19771900 -0.0065522109 -0.0065522109 -6.1865393e-07 -2.5716379e-06 6.5527005e-09 7.0912338e-07 -0.0065522109 0 19772000 -0.0065522115 -0.0065522115 -6.0040867e-07 -2.5032563e-06 6.8238259e-09 6.9520646e-07 -0.0065522115 0 19772100 -0.0065522121 -0.0065522121 -5.8279991e-07 -2.4368475e-06 7.0550489e-09 6.813927e-07 -0.0065522121 0 19772200 -0.0065522127 -0.0065522127 -5.6580165e-07 -2.372352e-06 7.2496845e-09 6.6769737e-07 -0.0065522127 0 19772300 -0.0065522132 -0.0065522132 -5.4938919e-07 -2.3097124e-06 7.410784e-09 6.5413403e-07 -0.0065522132 0 19772400 -0.0065522137 -0.0065522137 -5.3353891e-07 -2.2488728e-06 7.5412002e-09 6.4071485e-07 -0.0065522137 0 19772500 -0.0065522141 -0.0065522141 -5.1822837e-07 -2.1897791e-06 7.6435424e-09 6.2745049e-07 -0.0065522141 0 19772600 -0.0065522146 -0.0065522146 -5.0343609e-07 -2.132379e-06 7.7202871e-09 6.143504e-07 -0.0065522146 0 19772700 -0.006552215 -0.006552215 -4.8914164e-07 -2.0766214e-06 7.773677e-09 6.0142283e-07 -0.006552215 0 19772800 -0.0065522154 -0.0065522154 -4.7532549e-07 -2.0224572e-06 7.8058202e-09 5.8867493e-07 -0.0065522154 0 19772900 -0.0065522158 -0.0065522158 -4.6196902e-07 -1.9698385e-06 7.8186481e-09 5.7611284e-07 -0.0065522158 0 19773000 -0.0065522162 -0.0065522162 -4.4905442e-07 -1.9187191e-06 7.813964e-09 5.6374182e-07 -0.0065522162 0 19773100 -0.0065522166 -0.0065522166 -4.3656472e-07 -1.8690539e-06 7.7934215e-09 5.5156626e-07 -0.0065522166 0 19773200 -0.0065522169 -0.0065522169 -4.2448368e-07 -1.8207994e-06 7.7585673e-09 5.3958976e-07 -0.0065522169 0 19773300 -0.0065522172 -0.0065522172 -4.1279576e-07 -1.7739134e-06 7.7108186e-09 5.2781527e-07 -0.0065522172 0 19773400 -0.0065522175 -0.0065522175 -4.0148616e-07 -1.728355e-06 7.6514733e-09 5.1624503e-07 -0.0065522175 0 19773500 -0.0065522178 -0.0065522178 -3.9054065e-07 -1.6840844e-06 7.5817591e-09 5.0488073e-07 -0.0065522178 0 19773600 -0.0065522181 -0.0065522181 -3.7994567e-07 -1.6410633e-06 7.5027873e-09 4.9372351e-07 -0.0065522181 0 19773700 -0.0065522184 -0.0065522184 -3.6968823e-07 -1.5992543e-06 7.4155937e-09 4.8277402e-07 -0.0065522184 0 19773800 -0.0065522187 -0.0065522187 -3.5975588e-07 -1.5586212e-06 7.3211347e-09 4.7203244e-07 -0.0065522187 0 19773900 -0.0065522189 -0.0065522189 -3.5013673e-07 -1.5191291e-06 7.2202752e-09 4.6149858e-07 -0.0065522189 0 19774000 -0.0065522192 -0.0065522192 -3.4081938e-07 -1.4807438e-06 7.1138201e-09 4.5117186e-07 -0.0065522192 0 19774100 -0.0065522194 -0.0065522194 -3.3179288e-07 -1.4434325e-06 7.0025136e-09 4.4105139e-07 -0.0065522194 0 19774200 -0.0065522196 -0.0065522196 -3.2304677e-07 -1.4071633e-06 6.8870301e-09 4.3113594e-07 -0.0065522196 0 19774300 -0.0065522198 -0.0065522198 -3.14571e-07 -1.3719051e-06 6.7680158e-09 4.2142407e-07 -0.0065522198 0 19774400 -0.00655222 -0.00655222 -3.0635596e-07 -1.3376279e-06 6.6460218e-09 4.1191404e-07 -0.00655222 0 19774500 -0.0065522202 -0.0065522202 -2.9839241e-07 -1.3043027e-06 6.5215795e-09 4.0260394e-07 -0.0065522202 0 19774600 -0.0065522204 -0.0065522204 -2.9067148e-07 -1.2719013e-06 6.3951803e-09 3.9349164e-07 -0.0065522204 0 19774700 -0.0065522206 -0.0065522206 -2.8318469e-07 -1.2403962e-06 6.2672521e-09 3.8457485e-07 -0.0065522206 0 19774800 -0.0065522208 -0.0065522208 -2.7592387e-07 -1.2097609e-06 6.1382029e-09 3.7585113e-07 -0.0065522208 0 19774900 -0.0065522209 -0.0065522209 -2.6888118e-07 -1.1799699e-06 6.0083851e-09 3.6731792e-07 -0.0065522209 0 19775000 -0.0065522211 -0.0065522211 -2.6204911e-07 -1.150998e-06 5.8781428e-09 3.5897252e-07 -0.0065522211 0 19775100 -0.0065522213 -0.0065522213 -2.5542042e-07 -1.1228212e-06 5.7477803e-09 3.5081215e-07 -0.0065522213 0 19775200 -0.0065522214 -0.0065522214 -2.4898817e-07 -1.095416e-06 5.6175672e-09 3.4283396e-07 -0.0065522214 0 19775300 -0.0065522216 -0.0065522216 -2.4274568e-07 -1.0687598e-06 5.4877549e-09 3.3503499e-07 -0.0065522216 0 19775400 -0.0065522217 -0.0065522217 -2.3668654e-07 -1.0428304e-06 5.3585578e-09 3.2741226e-07 -0.0065522217 0 19775500 -0.0065522218 -0.0065522218 -2.3080458e-07 -1.0176067e-06 5.2301842e-09 3.1996273e-07 -0.0065522218 0 19775600 -0.006552222 -0.006552222 -2.2509386e-07 -9.9306773e-07 5.1028221e-09 3.1268332e-07 -0.006552222 0 19775700 -0.0065522221 -0.0065522221 -2.1954868e-07 -9.6919358e-07 4.9766241e-09 3.0557092e-07 -0.0065522221 0 19775800 -0.0065522222 -0.0065522222 -2.1416353e-07 -9.4596474e-07 4.8517446e-09 2.9862241e-07 -0.0065522222 0 19775900 -0.0065522223 -0.0065522223 -2.0893314e-07 -9.2336238e-07 4.7283018e-09 2.9183465e-07 -0.0065522223 0 19776000 -0.0065522224 -0.0065522224 -2.0385242e-07 -9.0136818e-07 4.6064111e-09 2.852045e-07 -0.0065522224 0 19776100 -0.0065522226 -0.0065522226 -1.9891647e-07 -8.7996441e-07 4.486169e-09 2.7872882e-07 -0.0065522226 0 19776200 -0.0065522227 -0.0065522227 -1.9412058e-07 -8.5913388e-07 4.3676715e-09 2.7240447e-07 -0.0065522227 0 19776300 -0.0065522228 -0.0065522228 -1.8946019e-07 -8.3885992e-07 4.2509881e-09 2.6622836e-07 -0.0065522228 0 19776400 -0.0065522229 -0.0065522229 -1.8493093e-07 -8.1912634e-07 4.1361894e-09 2.6019735e-07 -0.0065522229 0 19776500 -0.006552223 -0.006552223 -1.8052858e-07 -7.9991747e-07 4.0233256e-09 2.543084e-07 -0.006552223 0 19776600 -0.0065522231 -0.0065522231 -1.7624907e-07 -7.8121811e-07 3.9124409e-09 2.4855844e-07 -0.0065522231 0 19776700 -0.0065522232 -0.0065522232 -1.720885e-07 -7.6301352e-07 3.8035696e-09 2.4294444e-07 -0.0065522232 0 19776800 -0.0065522232 -0.0065522232 -1.6804308e-07 -7.4528941e-07 3.696755e-09 2.3746342e-07 -0.0065522232 0 19776900 -0.0065522233 -0.0065522233 -1.6410915e-07 -7.280319e-07 3.5920198e-09 2.3211242e-07 -0.0065522233 0 19777000 -0.0065522234 -0.0065522234 -1.6028323e-07 -7.1122757e-07 3.4893563e-09 2.2688852e-07 -0.0065522234 0 19777100 -0.0065522235 -0.0065522235 -1.565619e-07 -6.9486336e-07 3.3888072e-09 2.2178885e-07 -0.0065522235 0 19777200 -0.0065522236 -0.0065522236 -1.5294192e-07 -6.7892666e-07 3.2903515e-09 2.1681056e-07 -0.0065522236 0 19777300 -0.0065522237 -0.0065522237 -1.494201e-07 -6.6340516e-07 3.1940093e-09 2.1195085e-07 -0.0065522237 0 19777400 -0.0065522237 -0.0065522237 -1.4599342e-07 -6.4828701e-07 3.09977e-09 2.0720698e-07 -0.0065522237 0 19777500 -0.0065522238 -0.0065522238 -1.4265893e-07 -6.3356067e-07 3.0076296e-09 2.0257624e-07 -0.0065522238 0 19777600 -0.0065522239 -0.0065522239 -1.3941381e-07 -6.1921495e-07 2.9175703e-09 1.9805596e-07 -0.0065522239 0 19777700 -0.006552224 -0.006552224 -1.3625528e-07 -6.0523899e-07 2.8295925e-09 1.9364354e-07 -0.006552224 0 19777800 -0.006552224 -0.006552224 -1.3318074e-07 -5.9162228e-07 2.7436664e-09 1.8933641e-07 -0.006552224 0 19777900 -0.0065522241 -0.0065522241 -1.301876e-07 -5.7835462e-07 2.6597833e-09 1.8513204e-07 -0.0065522241 0 19778000 -0.0065522242 -0.0065522242 -1.2727341e-07 -5.6542611e-07 2.5778982e-09 1.8102797e-07 -0.0065522242 0 19778100 -0.0065522242 -0.0065522242 -1.2443577e-07 -5.5282712e-07 2.4980277e-09 1.7702178e-07 -0.0065522242 0 19778200 -0.0065522243 -0.0065522243 -1.2167239e-07 -5.4054837e-07 2.4201142e-09 1.7311109e-07 -0.0065522243 0 19778300 -0.0065522243 -0.0065522243 -1.1898104e-07 -5.2858082e-07 2.3441462e-09 1.6929356e-07 -0.0065522243 0 19778400 -0.0065522244 -0.0065522244 -1.1635956e-07 -5.1691569e-07 2.2700826e-09 1.6556694e-07 -0.0065522244 0 19778500 -0.0065522245 -0.0065522245 -1.1380586e-07 -5.0554449e-07 2.1979053e-09 1.61929e-07 -0.0065522245 0 19778600 -0.0065522245 -0.0065522245 -1.1131795e-07 -4.9445896e-07 2.1275901e-09 1.5837752e-07 -0.0065522245 0 19778700 -0.0065522246 -0.0065522246 -1.0889387e-07 -4.8365111e-07 2.0590905e-09 1.5491041e-07 -0.0065522246 0 19778800 -0.0065522246 -0.0065522246 -1.0653174e-07 -4.7311316e-07 1.992386e-09 1.5152555e-07 -0.0065522246 0 19778900 -0.0065522247 -0.0065522247 -1.0422975e-07 -4.6283761e-07 1.9274313e-09 1.4822092e-07 -0.0065522247 0 19779000 -0.0065522247 -0.0065522247 -1.0198613e-07 -4.5281711e-07 1.8642035e-09 1.4499452e-07 -0.0065522247 0 19779100 -0.0065522248 -0.0065522248 -9.979917e-08 -4.4304458e-07 1.8026742e-09 1.4184439e-07 -0.0065522248 0 19779200 -0.0065522248 -0.0065522248 -9.7667235e-08 -4.3351315e-07 1.7427989e-09 1.3876864e-07 -0.0065522248 0 19779300 -0.0065522249 -0.0065522249 -9.5588731e-08 -4.2421614e-07 1.6845513e-09 1.357654e-07 -0.0065522249 0 19779400 -0.0065522249 -0.0065522249 -9.3562102e-08 -4.1514707e-07 1.6278929e-09 1.3283287e-07 -0.0065522249 0 19779500 -0.006552225 -0.006552225 -9.1585866e-08 -4.0629965e-07 1.5728024e-09 1.2996925e-07 -0.006552225 0 19779600 -0.006552225 -0.006552225 -8.9658578e-08 -3.9766778e-07 1.5192193e-09 1.2717283e-07 -0.006552225 0 19779700 -0.0065522251 -0.0065522251 -8.7778825e-08 -3.8924553e-07 1.4671406e-09 1.2444191e-07 -0.0065522251 0 19779800 -0.0065522251 -0.0065522251 -8.5945278e-08 -3.8102719e-07 1.4165098e-09 1.2177484e-07 -0.0065522251 0 19779900 -0.0065522252 -0.0065522252 -8.4156599e-08 -3.7300713e-07 1.3673048e-09 1.1917002e-07 -0.0065522252 0 19780000 -0.0065522252 -0.0065522252 -8.2411534e-08 -3.6517998e-07 1.3194957e-09 1.1662588e-07 -0.0065522252 0 19780100 -0.0065522252 -0.0065522252 -8.0708836e-08 -3.5754045e-07 1.2730437e-09 1.141409e-07 -0.0065522252 0 19780200 -0.0065522253 -0.0065522253 -7.9047335e-08 -3.5008346e-07 1.2279092e-09 1.1171355e-07 -0.0065522253 0 19780300 -0.0065522253 -0.0065522253 -7.742585e-08 -3.4280405e-07 1.18409e-09 1.0934242e-07 -0.0065522253 0 19780400 -0.0065522254 -0.0065522254 -7.5843288e-08 -3.3569743e-07 1.1415182e-09 1.0702605e-07 -0.0065522254 0 19780500 -0.0065522254 -0.0065522254 -7.4298548e-08 -3.2875893e-07 1.1001883e-09 1.0476309e-07 -0.0065522254 0 19780600 -0.0065522254 -0.0065522254 -7.2790592e-08 -3.2198401e-07 1.0600515e-09 1.0255218e-07 -0.0065522254 0 19780700 -0.0065522255 -0.0065522255 -7.1318388e-08 -3.1536827e-07 1.021096e-09 1.0039201e-07 -0.0065522255 0 19780800 -0.0065522255 -0.0065522255 -6.9880963e-08 -3.0890745e-07 9.8327758e-10 9.8281286e-08 -0.0065522255 0 19780900 -0.0065522255 -0.0065522255 -6.8477365e-08 -3.0259742e-07 9.4656135e-10 9.6218765e-08 -0.0065522255 0 19781000 -0.0065522256 -0.0065522256 -6.7106645e-08 -2.9643413e-07 9.1094635e-10 9.4203247e-08 -0.0065522256 0 19781100 -0.0065522256 -0.0065522256 -6.5767919e-08 -2.9041368e-07 8.7638784e-10 9.2233536e-08 -0.0065522256 0 19781200 -0.0065522257 -0.0065522257 -6.4460314e-08 -2.8453227e-07 8.4285598e-10 9.0308475e-08 -0.0065522257 0 19781259 -0.0065522257 -0.0065522257 -6.3703086e-08 -2.8112597e-07 8.2353855e-10 8.9193171e-08 -0.0065522257 0 Loop time of 43.9288 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655220493866 -0.00655222567129 -0.00655222567163 Force two-norm initial, final = 1.46748e-05 5.84315e-07 Force max component initial, final = 1.35481e-05 1.0392e-07 Final line search alpha, max atom move = 1 1.0392e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.796 | 39.796 | 39.796 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8036 | 0.8036 | 0.8036 | 0.0 | 1.83 Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.01 Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.25 Other | | 3.217 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19781259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19781259 -0.0065538442 -0.0065538442 -0.0022815564 0.0019160929 -0.0014627598 -0.0072980022 -0.0065538442 0 19781300 -0.0065538475 -0.0065538475 -7.6018296e-06 0.0002418365 -4.8159005e-05 -0.00021648298 -0.0065538475 0 19781400 -0.0065538493 -0.0065538493 -1.1216472e-06 -3.6644445e-06 -4.8636626e-07 7.8586917e-07 -0.0065538493 0 19781500 -0.0065538511 -0.0065538511 -1.0882873e-06 -4.008576e-06 -1.1976756e-07 8.6348178e-07 -0.0065538511 0 19781600 -0.0065538528 -0.0065538528 -1.0559788e-06 -3.9097406e-06 -1.1436332e-07 8.5616758e-07 -0.0065538528 0 19781700 -0.0065538543 -0.0065538543 -1.0248632e-06 -3.8125339e-06 -1.1029703e-07 8.4824122e-07 -0.0065538543 0 19781800 -0.0065538559 -0.0065538559 -9.9488908e-07 -3.7180179e-06 -1.064265e-07 8.3977719e-07 -0.0065538559 0 19781900 -0.0065538573 -0.0065538573 -9.660065e-07 -3.6261183e-06 -1.0273787e-07 8.3083661e-07 -0.0065538573 0 19782000 -0.0065538587 -0.0065538587 -9.3816822e-07 -3.5367596e-06 -9.9221159e-08 8.2147609e-07 -0.0065538587 0 19782100 -0.00655386 -0.00655386 -9.1132927e-07 -3.4498687e-06 -9.5866977e-08 8.1174789e-07 -0.00655386 0 19782200 -0.0065538612 -0.0065538612 -8.85447e-07 -3.3653747e-06 -9.2666515e-08 8.0170017e-07 -0.0065538612 0 19782300 -0.0065538624 -0.0065538624 -8.6048081e-07 -3.2832084e-06 -8.961146e-08 7.9137743e-07 -0.0065538624 0 19782400 -0.0065538635 -0.0065538635 -8.3639212e-07 -3.203303e-06 -8.6694013e-08 7.8082063e-07 -0.0065538635 0 19782500 -0.0065538646 -0.0065538646 -8.1314421e-07 -3.1255933e-06 -8.3906796e-08 7.7006747e-07 -0.0065538646 0 19782600 -0.0065538657 -0.0065538657 -7.9070218e-07 -3.0500163e-06 -8.1242907e-08 7.5915264e-07 -0.0065538657 0 19782700 -0.0065538667 -0.0065538667 -7.6903278e-07 -2.9765105e-06 -7.8695829e-08 7.4810802e-07 -0.0065538667 0 19782800 -0.0065538676 -0.0065538676 -7.4810438e-07 -2.9050166e-06 -7.6259423e-08 7.3696283e-07 -0.0065538676 0 19782900 -0.0065538685 -0.0065538685 -7.2788683e-07 -2.8354765e-06 -7.3927894e-08 7.2574391e-07 -0.0065538685 0 19783000 -0.0065538694 -0.0065538694 -7.0835142e-07 -2.7678343e-06 -7.1695808e-08 7.1447581e-07 -0.0065538694 0 19783100 -0.0065538702 -0.0065538702 -6.894708e-07 -2.7020353e-06 -6.9558034e-08 7.0318093e-07 -0.0065538702 0 19783200 -0.006553871 -0.006553871 -6.7121887e-07 -2.6380267e-06 -6.750972e-08 6.9187982e-07 -0.006553871 0 19783300 -0.0065538717 -0.0065538717 -6.5357076e-07 -2.5757571e-06 -6.5546303e-08 6.8059111e-07 -0.0065538717 0 19783400 -0.0065538725 -0.0065538725 -6.3650276e-07 -2.5151766e-06 -6.3663501e-08 6.6933179e-07 -0.0065538725 0 19783500 -0.0065538732 -0.0065538732 -6.199922e-07 -2.4562367e-06 -6.1857236e-08 6.5811732e-07 -0.0065538732 0 19783600 -0.0065538738 -0.0065538738 -6.0401748e-07 -2.3988904e-06 -6.012368e-08 6.4696164e-07 -0.0065538738 0 19783700 -0.0065538745 -0.0065538745 -5.8855797e-07 -2.3430921e-06 -5.8459225e-08 6.3587739e-07 -0.0065538745 0 19783800 -0.0065538751 -0.0065538751 -5.7359395e-07 -2.2887973e-06 -5.6860459e-08 6.2487596e-07 -0.0065538751 0 19783900 -0.0065538757 -0.0065538757 -5.5910659e-07 -2.2359632e-06 -5.532416e-08 6.1396757e-07 -0.0065538757 0 19784000 -0.0065538763 -0.0065538763 -5.4507791e-07 -2.1845478e-06 -5.3847298e-08 6.0316137e-07 -0.0065538763 0 19784100 -0.0065538768 -0.0065538768 -5.3149068e-07 -2.1345106e-06 -5.2426977e-08 5.9246555e-07 -0.0065538768 0 19784200 -0.0065538773 -0.0065538773 -5.1832846e-07 -2.0858122e-06 -5.1060498e-08 5.8188736e-07 -0.0065538773 0 19784300 -0.0065538778 -0.0065538778 -5.0557551e-07 -2.0384144e-06 -4.97453e-08 5.714332e-07 -0.0065538778 0 19784400 -0.0065538783 -0.0065538783 -4.9321676e-07 -1.9922801e-06 -4.8478927e-08 5.6110871e-07 -0.0065538783 0 19784500 -0.0065538788 -0.0065538788 -4.8123781e-07 -1.9473731e-06 -4.7259123e-08 5.5091878e-07 -0.0065538788 0 19784600 -0.0065538793 -0.0065538793 -4.6962486e-07 -1.9036585e-06 -4.60837e-08 5.4086766e-07 -0.0065538793 0 19784700 -0.0065538797 -0.0065538797 -4.5836467e-07 -1.8611024e-06 -4.4950598e-08 5.30959e-07 -0.0065538797 0 19784800 -0.0065538801 -0.0065538801 -4.4744458e-07 -1.8196717e-06 -4.3857871e-08 5.2119584e-07 -0.0065538801 0 19784900 -0.0065538805 -0.0065538805 -4.3685249e-07 -1.7793345e-06 -4.2803709e-08 5.1158074e-07 -0.0065538805 0 19785000 -0.0065538809 -0.0065538809 -4.2657673e-07 -1.7400596e-06 -4.1786341e-08 5.0211576e-07 -0.0065538809 0 19785100 -0.0065538813 -0.0065538813 -4.1660617e-07 -1.7018169e-06 -4.0804116e-08 4.9280254e-07 -0.0065538813 0 19785200 -0.0065538816 -0.0065538816 -4.069301e-07 -1.6645771e-06 -3.9855477e-08 4.8364229e-07 -0.0065538816 0 19785300 -0.006553882 -0.006553882 -3.9753827e-07 -1.6283118e-06 -3.8938956e-08 4.7463589e-07 -0.006553882 0 19785400 -0.0065538823 -0.0065538823 -3.8842083e-07 -1.5929933e-06 -3.8053127e-08 4.6578388e-07 -0.0065538823 0 19785500 -0.0065538827 -0.0065538827 -3.7956832e-07 -1.5585948e-06 -3.7196655e-08 4.5708646e-07 -0.0065538827 0 19785600 -0.006553883 -0.006553883 -3.7097169e-07 -1.5250903e-06 -3.6368297e-08 4.4854357e-07 -0.006553883 0 19785700 -0.0065538833 -0.0065538833 -3.6262221e-07 -1.4924547e-06 -3.5566838e-08 4.4015489e-07 -0.0065538833 0 19785800 -0.0065538836 -0.0065538836 -3.545115e-07 -1.4606632e-06 -3.4791135e-08 4.3191988e-07 -0.0065538836 0 19785900 -0.0065538839 -0.0065538839 -3.4663152e-07 -1.4296922e-06 -3.4040108e-08 4.2383778e-07 -0.0065538839 0 19786000 -0.0065538842 -0.0065538842 -3.3897456e-07 -1.3995186e-06 -3.3312735e-08 4.1590765e-07 -0.0065538842 0 19786100 -0.0065538844 -0.0065538844 -3.3153317e-07 -1.3701198e-06 -3.2608038e-08 4.0812837e-07 -0.0065538844 0 19786200 -0.0065538847 -0.0065538847 -3.2430021e-07 -1.3414742e-06 -3.1925086e-08 4.0049865e-07 -0.0065538847 0 19786300 -0.0065538849 -0.0065538849 -3.1726881e-07 -1.3135605e-06 -3.1262999e-08 3.9301712e-07 -0.0065538849 0 19786400 -0.0065538852 -0.0065538852 -3.1043235e-07 -1.2863583e-06 -3.0620934e-08 3.856822e-07 -0.0065538852 0 19786500 -0.0065538854 -0.0065538854 -3.0378448e-07 -1.2598476e-06 -2.9998091e-08 3.7849228e-07 -0.0065538854 0 19786600 -0.0065538857 -0.0065538857 -2.9731906e-07 -1.2340091e-06 -2.9393717e-08 3.7144563e-07 -0.0065538857 0 19786700 -0.0065538859 -0.0065538859 -2.9103024e-07 -1.208824e-06 -2.8807094e-08 3.6454038e-07 -0.0065538859 0 19786800 -0.0065538861 -0.0065538861 -2.8491228e-07 -1.184274e-06 -2.8237508e-08 3.5777469e-07 -0.0065538861 0 19786900 -0.0065538863 -0.0065538863 -2.7895976e-07 -1.1603415e-06 -2.768432e-08 3.5114655e-07 -0.0065538863 0 19787000 -0.0065538865 -0.0065538865 -2.731674e-07 -1.1370093e-06 -2.7146907e-08 3.4465398e-07 -0.0065538865 0 19787100 -0.0065538867 -0.0065538867 -2.6753014e-07 -1.1142606e-06 -2.6624666e-08 3.3829488e-07 -0.0065538867 0 19787200 -0.0065538869 -0.0065538869 -2.6204306e-07 -1.0920794e-06 -2.6117024e-08 3.3206719e-07 -0.0065538869 0 19787300 -0.0065538871 -0.0065538871 -2.5670147e-07 -1.0704497e-06 -2.562343e-08 3.2596874e-07 -0.0065538871 0 19787400 -0.0065538873 -0.0065538873 -2.5150084e-07 -1.0493565e-06 -2.5143399e-08 3.1999739e-07 -0.0065538873 0 19787500 -0.0065538875 -0.0065538875 -2.4643676e-07 -1.0287848e-06 -2.4676417e-08 3.1415095e-07 -0.0065538875 0 19787600 -0.0065538876 -0.0065538876 -2.4150502e-07 -1.0087203e-06 -2.4221999e-08 3.0842724e-07 -0.0065538876 0 19787700 -0.0065538878 -0.0065538878 -2.3670154e-07 -9.8914896e-07 -2.3779707e-08 3.0282405e-07 -0.0065538878 0 19787800 -0.006553888 -0.006553888 -2.3202239e-07 -9.7005723e-07 -2.3349112e-08 2.9733917e-07 -0.006553888 0 19787900 -0.0065538881 -0.0065538881 -2.2746377e-07 -9.5143192e-07 -2.2929788e-08 2.9197041e-07 -0.0065538881 0 19788000 -0.0065538883 -0.0065538883 -2.2302202e-07 -9.3326027e-07 -2.2521352e-08 2.8671556e-07 -0.0065538883 0 19788100 -0.0065538884 -0.0065538884 -2.186936e-07 -9.1552981e-07 -2.2123431e-08 2.8157243e-07 -0.0065538884 0 19788200 -0.0065538886 -0.0065538886 -2.1447511e-07 -8.982285e-07 -2.1735656e-08 2.7653883e-07 -0.0065538886 0 19788300 -0.0065538887 -0.0065538887 -2.1036324e-07 -8.8134462e-07 -2.1357685e-08 2.7161259e-07 -0.0065538887 0 19788400 -0.0065538889 -0.0065538889 -2.063548e-07 -8.6486679e-07 -2.0989182e-08 2.6679157e-07 -0.0065538889 0 19788500 -0.006553889 -0.006553889 -2.0244673e-07 -8.4878398e-07 -2.0629844e-08 2.6207362e-07 -0.006553889 0 19788600 -0.0065538892 -0.0065538892 -1.9863604e-07 -8.3308542e-07 -2.0279345e-08 2.5745663e-07 -0.0065538892 0 19788700 -0.0065538893 -0.0065538893 -1.9491988e-07 -8.1776074e-07 -1.9937412e-08 2.5293851e-07 -0.0065538893 0 19788800 -0.0065538894 -0.0065538894 -1.9129546e-07 -8.027998e-07 -1.9603766e-08 2.4851719e-07 -0.0065538894 0 19788900 -0.0065538895 -0.0065538895 -1.8776009e-07 -7.8819276e-07 -1.9278127e-08 2.4419062e-07 -0.0065538895 0 19789000 -0.0065538897 -0.0065538897 -1.8431118e-07 -7.7393009e-07 -1.8960249e-08 2.399568e-07 -0.0065538897 0 19789100 -0.0065538898 -0.0065538898 -1.8094623e-07 -7.6000253e-07 -1.8649878e-08 2.3581372e-07 -0.0065538898 0 19789200 -0.0065538899 -0.0065538899 -1.7766281e-07 -7.4640106e-07 -1.8346786e-08 2.3175942e-07 -0.0065538899 0 19789300 -0.00655389 -0.00655389 -1.7445856e-07 -7.3311694e-07 -1.8050731e-08 2.2779197e-07 -0.00655389 0 19789400 -0.0065538901 -0.0065538901 -1.7133124e-07 -7.201417e-07 -1.7761512e-08 2.2390949e-07 -0.0065538901 0 19789500 -0.0065538903 -0.0065538903 -1.6827862e-07 -7.0746704e-07 -1.7478913e-08 2.2011009e-07 -0.0065538903 0 19789600 -0.0065538904 -0.0065538904 -1.652986e-07 -6.95085e-07 -1.7202727e-08 2.1639193e-07 -0.0065538904 0 19789700 -0.0065538905 -0.0065538905 -1.6238911e-07 -6.8298777e-07 -1.6932763e-08 2.1275321e-07 -0.0065538905 0 19789800 -0.0065538906 -0.0065538906 -1.5954816e-07 -6.711678e-07 -1.6668835e-08 2.0919214e-07 -0.0065538906 0 19789900 -0.0065538907 -0.0065538907 -1.5677383e-07 -6.5961773e-07 -1.6410765e-08 2.0570699e-07 -0.0065538907 0 19790000 -0.0065538908 -0.0065538908 -1.5406426e-07 -6.4833044e-07 -1.6158383e-08 2.0229604e-07 -0.0065538908 0 19790100 -0.0065538909 -0.0065538909 -1.5141762e-07 -6.3729898e-07 -1.5911509e-08 1.9895762e-07 -0.0065538909 0 19790200 -0.006553891 -0.006553891 -1.4883219e-07 -6.2651664e-07 -1.5669998e-08 1.9569007e-07 -0.006553891 0 19790300 -0.0065538911 -0.0065538911 -1.4630625e-07 -6.1597686e-07 -1.5433681e-08 1.9249179e-07 -0.0065538911 0 19790400 -0.0065538911 -0.0065538911 -1.4383818e-07 -6.0567328e-07 -1.5202431e-08 1.8936116e-07 -0.0065538911 0 19790500 -0.0065538912 -0.0065538912 -1.4142638e-07 -5.9559974e-07 -1.4976083e-08 1.8629669e-07 -0.0065538912 0 19790600 -0.0065538913 -0.0065538913 -1.3906931e-07 -5.8575022e-07 -1.475451e-08 1.8329681e-07 -0.0065538913 0 19790700 -0.0065538914 -0.0065538914 -1.3676547e-07 -5.7611889e-07 -1.453757e-08 1.8036006e-07 -0.0065538914 0 19790800 -0.0065538915 -0.0065538915 -1.3451342e-07 -5.667001e-07 -1.4325147e-08 1.7748497e-07 -0.0065538915 0 19790900 -0.0065538916 -0.0065538916 -1.3231177e-07 -5.5748832e-07 -1.4117103e-08 1.7467013e-07 -0.0065538916 0 19791000 -0.0065538917 -0.0065538917 -1.3015915e-07 -5.4847822e-07 -1.3913333e-08 1.719141e-07 -0.0065538917 0 19791100 -0.0065538917 -0.0065538917 -1.2805424e-07 -5.3966459e-07 -1.3713703e-08 1.6921558e-07 -0.0065538917 0 19791200 -0.0065538918 -0.0065538918 -1.2599577e-07 -5.3104237e-07 -1.3518118e-08 1.6657318e-07 -0.0065538918 0 19791259 -0.0065538919 -0.0065538919 -1.2480254e-07 -5.2604304e-07 -1.3404574e-08 1.6503998e-07 -0.0065538919 0 Loop time of 43.9889 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065538441821 -0.00655389185609 -0.00655389185685 Force two-norm initial, final = 2.07909e-05 8.73296e-07 Force max component initial, final = 1.92918e-05 2.13253e-07 Final line search alpha, max atom move = 1 2.13253e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97852 | 0.97852 | 0.97852 | 0.0 | 2.22 Output | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.05 Modify | 0.088484 | 0.088484 | 0.088484 | 0.0 | 0.20 Other | | 3.442 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19791259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19791259 -0.0065559346 -0.0065559346 -0.0028614176 0.0024939376 -0.0019021173 -0.0091760732 -0.0065559346 0 19791300 -0.00655594 -0.00655594 -9.5591781e-06 0.00031357933 -6.7498653e-05 -0.00027475822 -0.00655594 0 19791400 -0.0065559432 -0.0065559432 -1.4705091e-06 -4.1277482e-06 -8.665674e-07 5.8278824e-07 -0.0065559432 0 19791500 -0.0065559462 -0.0065559462 -1.4269003e-06 -4.6036661e-06 -3.7838488e-07 7.0135003e-07 -0.0065559462 0 19791600 -0.0065559491 -0.0065559491 -1.384731e-06 -4.4959978e-06 -3.6592744e-07 7.0773225e-07 -0.0065559491 0 19791700 -0.0065559519 -0.0065559519 -1.3441596e-06 -4.3897454e-06 -3.5537877e-07 7.1264526e-07 -0.0065559519 0 19791800 -0.0065559545 -0.0065559545 -1.3051148e-06 -4.2863319e-06 -3.4523687e-07 7.1622434e-07 -0.0065559545 0 19791900 -0.0065559571 -0.0065559571 -1.2675279e-06 -4.1856825e-06 -3.3547884e-07 7.1857759e-07 -0.0065559571 0 19792000 -0.0065559595 -0.0065559595 -1.2313338e-06 -4.0877202e-06 -3.2608703e-07 7.1980584e-07 -0.0065559595 0 19792100 -0.0065559618 -0.0065559618 -1.1964707e-06 -3.9923702e-06 -3.1704475e-07 7.2000298e-07 -0.0065559618 0 19792200 -0.006555964 -0.006555964 -1.1628799e-06 -3.89956e-06 -3.0833617e-07 7.1925647e-07 -0.006555964 0 19792300 -0.0065559661 -0.0065559661 -1.1305058e-06 -3.8092188e-06 -2.9994629e-07 7.1764769e-07 -0.0065559661 0 19792400 -0.0065559682 -0.0065559682 -1.0992955e-06 -3.721278e-06 -2.9186088e-07 7.1525242e-07 -0.0065559682 0 19792500 -0.0065559701 -0.0065559701 -1.0691988e-06 -3.635671e-06 -2.8406647e-07 7.121411e-07 -0.0065559701 0 19792600 -0.006555972 -0.006555972 -1.0401679e-06 -3.5523329e-06 -2.7655024e-07 7.0837927e-07 -0.006555972 0 19792700 -0.0065559738 -0.0065559738 -1.0121576e-06 -3.4712007e-06 -2.6930008e-07 7.0402784e-07 -0.0065559738 0 19792800 -0.0065559755 -0.0065559755 -9.851247e-07 -3.3922131e-06 -2.6230444e-07 6.9914342e-07 -0.0065559755 0 19792900 -0.0065559771 -0.0065559771 -9.5902814e-07 -3.3153106e-06 -2.5555237e-07 6.9377857e-07 -0.0065559771 0 19793000 -0.0065559787 -0.0065559787 -9.3382894e-07 -3.2404354e-06 -2.4903349e-07 6.879821e-07 -0.0065559787 0 19793100 -0.0065559802 -0.0065559802 -9.0948996e-07 -3.1675312e-06 -2.4273793e-07 6.8179929e-07 -0.0065559802 0 19793200 -0.0065559817 -0.0065559817 -8.8597584e-07 -3.0965434e-06 -2.3665628e-07 6.7527213e-07 -0.0065559817 0 19793300 -0.0065559831 -0.0065559831 -8.6325295e-07 -3.0274188e-06 -2.3077961e-07 6.6843954e-07 -0.0065559831 0 19793400 -0.0065559845 -0.0065559845 -8.412892e-07 -2.9601057e-06 -2.2509945e-07 6.6133758e-07 -0.0065559845 0 19793500 -0.0065559858 -0.0065559858 -8.2005405e-07 -2.8945541e-06 -2.1960772e-07 6.5399965e-07 -0.0065559858 0 19793600 -0.006555987 -0.006555987 -7.9951838e-07 -2.830715e-06 -2.1429671e-07 6.464566e-07 -0.006555987 0 19793700 -0.0065559882 -0.0065559882 -7.7965443e-07 -2.7685412e-06 -2.0915913e-07 6.3873699e-07 -0.0065559882 0 19793800 -0.0065559894 -0.0065559894 -7.6043573e-07 -2.7079864e-06 -2.0418799e-07 6.3086718e-07 -0.0065559894 0 19793900 -0.0065559905 -0.0065559905 -7.4183703e-07 -2.6490059e-06 -1.9937667e-07 6.2287151e-07 -0.0065559905 0 19794000 -0.0065559916 -0.0065559916 -7.2383419e-07 -2.5915562e-06 -1.9471881e-07 6.1477244e-07 -0.0065559916 0 19794100 -0.0065559926 -0.0065559926 -7.0640424e-07 -2.5355949e-06 -1.902084e-07 6.0659062e-07 -0.0065559926 0 19794200 -0.0065559937 -0.0065559937 -6.895252e-07 -2.481081e-06 -1.858397e-07 5.983451e-07 -0.0065559937 0 19794300 -0.0065559946 -0.0065559946 -6.7317608e-07 -2.4279744e-06 -1.816072e-07 5.9005336e-07 -0.0065559946 0 19794400 -0.0065559956 -0.0065559956 -6.5733684e-07 -2.3762363e-06 -1.7750569e-07 5.8173146e-07 -0.0065559956 0 19794500 -0.0065559965 -0.0065559965 -6.4198831e-07 -2.3258289e-06 -1.7353015e-07 5.7339414e-07 -0.0065559965 0 19794600 -0.0065559974 -0.0065559974 -6.2711218e-07 -2.2767156e-06 -1.6967582e-07 5.6505487e-07 -0.0065559974 0 19794700 -0.0065559982 -0.0065559982 -6.1269091e-07 -2.2288606e-06 -1.6593815e-07 5.5672601e-07 -0.0065559982 0 19794800 -0.006555999 -0.006555999 -5.9870777e-07 -2.1822293e-06 -1.6231278e-07 5.4841879e-07 -0.006555999 0 19794900 -0.0065559999 -0.0065559999 -5.8514672e-07 -2.1367881e-06 -1.5879554e-07 5.4014347e-07 -0.0065559999 0 19795000 -0.0065560006 -0.0065560006 -5.7199241e-07 -2.0925041e-06 -1.5538247e-07 5.3190937e-07 -0.0065560006 0 19795100 -0.0065560014 -0.0065560014 -5.5923014e-07 -2.0493456e-06 -1.5206975e-07 5.2372496e-07 -0.0065560014 0 19795200 -0.0065560021 -0.0065560021 -5.4684585e-07 -2.0072817e-06 -1.4885376e-07 5.1559787e-07 -0.0065560021 0 19795300 -0.0065560028 -0.0065560028 -5.3482605e-07 -1.9662822e-06 -1.45731e-07 5.0753503e-07 -0.0065560028 0 19795400 -0.0065560035 -0.0065560035 -5.2315783e-07 -1.926318e-06 -1.4269816e-07 4.9954263e-07 -0.0065560035 0 19795500 -0.0065560042 -0.0065560042 -5.1182881e-07 -1.8873606e-06 -1.3975204e-07 4.9162625e-07 -0.0065560042 0 19795600 -0.0065560048 -0.0065560048 -5.008271e-07 -1.8493826e-06 -1.3688956e-07 4.8379087e-07 -0.0065560048 0 19795700 -0.0065560054 -0.0065560054 -4.9014134e-07 -1.8123571e-06 -1.3410782e-07 4.7604089e-07 -0.0065560054 0 19795800 -0.0065560061 -0.0065560061 -4.797606e-07 -1.776258e-06 -1.3140401e-07 4.6838022e-07 -0.0065560061 0 19795900 -0.0065560066 -0.0065560066 -4.696744e-07 -1.7410601e-06 -1.2877543e-07 4.608123e-07 -0.0065560066 0 19796000 -0.0065560072 -0.0065560072 -4.5987268e-07 -1.7067386e-06 -1.262195e-07 4.533401e-07 -0.0065560072 0 19796100 -0.0065560078 -0.0065560078 -4.5034579e-07 -1.6732698e-06 -1.2373376e-07 4.4596622e-07 -0.0065560078 0 19796200 -0.0065560083 -0.0065560083 -4.4108444e-07 -1.6406304e-06 -1.2131581e-07 4.3869287e-07 -0.0065560083 0 19796300 -0.0065560089 -0.0065560089 -4.3207975e-07 -1.6087977e-06 -1.1896341e-07 4.315219e-07 -0.0065560089 0 19796400 -0.0065560094 -0.0065560094 -4.2332313e-07 -1.5777499e-06 -1.1667434e-07 4.2445486e-07 -0.0065560094 0 19796500 -0.0065560099 -0.0065560099 -4.1480637e-07 -1.5474656e-06 -1.144465e-07 4.1749302e-07 -0.0065560099 0 19796600 -0.0065560104 -0.0065560104 -4.0652157e-07 -1.5179241e-06 -1.1227788e-07 4.1063732e-07 -0.0065560104 0 19796700 -0.0065560109 -0.0065560109 -3.9846111e-07 -1.4891053e-06 -1.1016655e-07 4.0388852e-07 -0.0065560109 0 19796800 -0.0065560113 -0.0065560113 -3.9061769e-07 -1.4609895e-06 -1.0811063e-07 3.972471e-07 -0.0065560113 0 19796900 -0.0065560118 -0.0065560118 -3.8298427e-07 -1.4335578e-06 -1.0610834e-07 3.9071336e-07 -0.0065560118 0 19797000 -0.0065560122 -0.0065560122 -3.7555408e-07 -1.4067917e-06 -1.0415795e-07 3.8428739e-07 -0.0065560122 0 19797100 -0.0065560127 -0.0065560127 -3.683206e-07 -1.3806731e-06 -1.022578e-07 3.7796913e-07 -0.0065560127 0 19797200 -0.0065560131 -0.0065560131 -3.6127756e-07 -1.3551847e-06 -1.004063e-07 3.7175834e-07 -0.0065560131 0 19797300 -0.0065560135 -0.0065560135 -3.5441893e-07 -1.3303095e-06 -9.8601911e-08 3.6565462e-07 -0.0065560135 0 19797400 -0.0065560139 -0.0065560139 -3.4773888e-07 -1.306031e-06 -9.684316e-08 3.5965746e-07 -0.0065560139 0 19797500 -0.0065560143 -0.0065560143 -3.4123182e-07 -1.2823331e-06 -9.5128627e-08 3.5376621e-07 -0.0065560143 0 19797600 -0.0065560147 -0.0065560147 -3.3489233e-07 -1.2592002e-06 -9.3456927e-08 3.4798017e-07 -0.0065560147 0 19797700 -0.0065560151 -0.0065560151 -3.2871524e-07 -1.2366174e-06 -9.1826774e-08 3.4229845e-07 -0.0065560151 0 19797800 -0.0065560155 -0.0065560155 -3.226955e-07 -1.2145698e-06 -9.0236849e-08 3.3672014e-07 -0.0065560155 0 19797900 -0.0065560158 -0.0065560158 -3.1682828e-07 -1.1930431e-06 -8.8685964e-08 3.3124422e-07 -0.0065560158 0 19798000 -0.0065560162 -0.0065560162 -3.1110894e-07 -1.1720235e-06 -8.7172928e-08 3.2586958e-07 -0.0065560162 0 19798100 -0.0065560165 -0.0065560165 -3.0553295e-07 -1.1514974e-06 -8.5696592e-08 3.2059511e-07 -0.0065560165 0 19798200 -0.0065560169 -0.0065560169 -3.0009598e-07 -1.1314517e-06 -8.4255856e-08 3.154196e-07 -0.0065560169 0 19798300 -0.0065560172 -0.0065560172 -2.9479385e-07 -1.1118737e-06 -8.2849671e-08 3.1034179e-07 -0.0065560172 0 19798400 -0.0065560175 -0.0065560175 -2.896225e-07 -1.0927509e-06 -8.1477007e-08 3.0536039e-07 -0.0065560175 0 19798500 -0.0065560179 -0.0065560179 -2.8457804e-07 -1.0740713e-06 -8.0136876e-08 3.0047407e-07 -0.0065560179 0 19798600 -0.0065560182 -0.0065560182 -2.7965671e-07 -1.0558233e-06 -7.8828332e-08 2.9568147e-07 -0.0065560182 0 19798700 -0.0065560185 -0.0065560185 -2.7485485e-07 -1.0379953e-06 -7.755045e-08 2.9098118e-07 -0.0065560185 0 19798800 -0.0065560188 -0.0065560188 -2.7016897e-07 -1.0205764e-06 -7.630234e-08 2.8637181e-07 -0.0065560188 0 19798900 -0.0065560191 -0.0065560191 -2.6559565e-07 -1.0035557e-06 -7.5083137e-08 2.8185193e-07 -0.0065560191 0 19799000 -0.0065560194 -0.0065560194 -2.6113163e-07 -9.8692294e-07 -7.3892032e-08 2.7742007e-07 -0.0065560194 0 19799100 -0.0065560197 -0.0065560197 -2.5677373e-07 -9.7066779e-07 -7.2728209e-08 2.730748e-07 -0.0065560197 0 19799200 -0.00655602 -0.00655602 -2.5251889e-07 -9.5478044e-07 -7.1590892e-08 2.6881466e-07 -0.00655602 0 19799300 -0.0065560202 -0.0065560202 -2.4836415e-07 -9.3925127e-07 -7.047934e-08 2.6463816e-07 -0.0065560202 0 19799400 -0.0065560205 -0.0065560205 -2.4430663e-07 -9.2407093e-07 -6.9392819e-08 2.6054387e-07 -0.0065560205 0 19799500 -0.0065560208 -0.0065560208 -2.4034358e-07 -9.0923038e-07 -6.833064e-08 2.5653029e-07 -0.0065560208 0 19799600 -0.006556021 -0.006556021 -2.3647231e-07 -8.9472076e-07 -6.7292119e-08 2.5259595e-07 -0.006556021 0 19799700 -0.0065560213 -0.0065560213 -2.3269023e-07 -8.8053352e-07 -6.6276603e-08 2.4873943e-07 -0.0065560213 0 19799800 -0.0065560215 -0.0065560215 -2.2899484e-07 -8.666603e-07 -6.5283458e-08 2.4495924e-07 -0.0065560215 0 19799900 -0.0065560218 -0.0065560218 -2.2538371e-07 -8.5309302e-07 -6.4312067e-08 2.4125397e-07 -0.0065560218 0 19800000 -0.006556022 -0.006556022 -2.2185448e-07 -8.3982377e-07 -6.3361841e-08 2.3762216e-07 -0.006556022 0 19800100 -0.0065560223 -0.0065560223 -2.184049e-07 -8.268449e-07 -6.2432201e-08 2.3406239e-07 -0.0065560223 0 19800200 -0.0065560225 -0.0065560225 -2.1503277e-07 -8.1414896e-07 -6.1522603e-08 2.3057326e-07 -0.0065560225 0 19800300 -0.0065560227 -0.0065560227 -2.1173593e-07 -8.0172871e-07 -6.0632496e-08 2.271534e-07 -0.0065560227 0 19800400 -0.006556023 -0.006556023 -2.0851235e-07 -7.8957708e-07 -5.9761357e-08 2.238014e-07 -0.006556023 0 19800500 -0.0065560232 -0.0065560232 -2.0536001e-07 -7.7768725e-07 -5.8908688e-08 2.205159e-07 -0.0065560232 0 19800600 -0.0065560234 -0.0065560234 -2.0227699e-07 -7.6605255e-07 -5.8073995e-08 2.1729558e-07 -0.0065560234 0 19800700 -0.0065560236 -0.0065560236 -1.9926141e-07 -7.546665e-07 -5.7256799e-08 2.1413907e-07 -0.0065560236 0 19800800 -0.0065560238 -0.0065560238 -1.9631145e-07 -7.435228e-07 -5.6456654e-08 2.110451e-07 -0.0065560238 0 19800900 -0.0065560241 -0.0065560241 -1.9342536e-07 -7.3261533e-07 -5.5673097e-08 2.0801236e-07 -0.0065560241 0 19801000 -0.0065560243 -0.0065560243 -1.9060142e-07 -7.2193813e-07 -5.4905709e-08 2.0503959e-07 -0.0065560243 0 19801100 -0.0065560245 -0.0065560245 -1.8783798e-07 -7.114854e-07 -5.4154061e-08 2.0212553e-07 -0.0065560245 0 19801200 -0.0065560247 -0.0065560247 -1.8513345e-07 -7.0125153e-07 -5.341776e-08 1.9926895e-07 -0.0065560247 0 19801259 -0.0065560248 -0.0065560248 -1.8356477e-07 -6.9531396e-07 -5.299037e-08 1.9761003e-07 -0.0065560248 0 Loop time of 43.792 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065559345866 -0.00655602478153 -0.00655602478351 Force two-norm initial, final = 2.62751e-05 1.40654e-06 Force max component initial, final = 2.42522e-05 3.61042e-07 Final line search alpha, max atom move = 1 3.61042e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.622 | 39.622 | 39.622 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0498 | 1.0498 | 1.0498 | 0.0 | 2.40 Output | 0.060556 | 0.060556 | 0.060556 | 0.0 | 0.14 Modify | 0.067964 | 0.067964 | 0.067964 | 0.0 | 0.16 Other | | 2.992 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19801259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19801259 -0.0065582837 -0.0065582837 -0.00312362 0.0033536361 -0.0022611179 -0.010463378 -0.0065582837 0 19801300 -0.0065582912 -0.0065582912 -1.0487777e-05 0.00039165469 -0.00010139556 -0.00032172246 -0.0065582912 0 19801400 -0.0065582957 -0.0065582957 -1.6923005e-06 -3.8267827e-06 -1.429936e-06 1.7981719e-07 -0.0065582957 0 19801500 -0.0065583001 -0.0065583001 -1.6423387e-06 -4.4790298e-06 -7.8722878e-07 3.392426e-07 -0.0065583001 0 19801600 -0.0065583042 -0.0065583042 -1.5940587e-06 -4.378771e-06 -7.6496863e-07 3.6156364e-07 -0.0065583042 0 19801700 -0.0065583082 -0.0065583082 -1.5476421e-06 -4.2792342e-06 -7.4530727e-07 3.8161511e-07 -0.0065583082 0 19801800 -0.006558312 -0.006558312 -1.5030041e-06 -4.1822939e-06 -7.2630633e-07 3.9958792e-07 -0.006558312 0 19801900 -0.0065583156 -0.0065583156 -1.4600632e-06 -4.0878842e-06 -7.0793391e-07 4.1562861e-07 -0.0065583156 0 19802000 -0.0065583191 -0.0065583191 -1.4187421e-06 -3.9959357e-06 -6.9016484e-07 4.298743e-07 -0.0065583191 0 19802100 -0.0065583225 -0.0065583225 -1.3789675e-06 -3.9063808e-06 -6.7297515e-07 4.424534e-07 -0.0065583225 0 19802200 -0.0065583257 -0.0065583257 -1.34067e-06 -3.8191539e-06 -6.5634197e-07 4.5348593e-07 -0.0065583257 0 19802300 -0.0065583288 -0.0065583288 -1.3037836e-06 -3.7341915e-06 -6.4024354e-07 4.6308422e-07 -0.0065583288 0 19802400 -0.0065583318 -0.0065583318 -1.2682458e-06 -3.6514316e-06 -6.2465908e-07 4.713533e-07 -0.0065583318 0 19802500 -0.0065583346 -0.0065583346 -1.2339972e-06 -3.5708141e-06 -6.0956877e-07 4.7839138e-07 -0.0065583346 0 19802600 -0.0065583374 -0.0065583374 -1.2009813e-06 -3.4922805e-06 -5.9495368e-07 4.8429029e-07 -0.0065583374 0 19802700 -0.00655834 -0.00655834 -1.1691446e-06 -3.4157739e-06 -5.8079577e-07 4.8913582e-07 -0.00655834 0 19802800 -0.0065583426 -0.0065583426 -1.1384363e-06 -3.3412392e-06 -5.6707778e-07 4.9300822e-07 -0.0065583426 0 19802900 -0.006558345 -0.006558345 -1.1088078e-06 -3.2686227e-06 -5.5378324e-07 4.9598239e-07 -0.006558345 0 19803000 -0.0065583474 -0.0065583474 -1.0802134e-06 -3.1978721e-06 -5.408964e-07 4.9812834e-07 -0.0065583474 0 19803100 -0.0065583497 -0.0065583497 -1.0526092e-06 -3.1289367e-06 -5.284022e-07 4.9951144e-07 -0.0065583497 0 19803200 -0.0065583519 -0.0065583519 -1.0259536e-06 -3.0617673e-06 -5.1628626e-07 5.0019273e-07 -0.0065583519 0 19803300 -0.006558354 -0.006558354 -1.0002072e-06 -2.9963158e-06 -5.045348e-07 5.0022918e-07 -0.006558354 0 19803400 -0.0065583561 -0.0065583561 -9.7533212e-07 -2.9325357e-06 -4.9313463e-07 4.9967397e-07 -0.0065583561 0 19803500 -0.006558358 -0.006558358 -9.5129267e-07 -2.8703815e-06 -4.8207314e-07 4.9857667e-07 -0.006558358 0 19803600 -0.0065583599 -0.0065583599 -9.2805469e-07 -2.8098093e-06 -4.7133826e-07 4.9698354e-07 -0.0065583599 0 19803700 -0.0065583618 -0.0065583618 -9.0558564e-07 -2.7507762e-06 -4.6091841e-07 4.9493771e-07 -0.0065583618 0 19803800 -0.0065583636 -0.0065583636 -8.8385453e-07 -2.6932405e-06 -4.508025e-07 4.9247938e-07 -0.0065583636 0 19803900 -0.0065583653 -0.0065583653 -8.6283187e-07 -2.6371617e-06 -4.409799e-07 4.8964597e-07 -0.0065583653 0 19804000 -0.006558367 -0.006558367 -8.4248948e-07 -2.5825004e-06 -4.3144044e-07 4.8647237e-07 -0.006558367 0 19804100 -0.0065583686 -0.0065583686 -8.2280052e-07 -2.5292183e-06 -4.2217432e-07 4.8299103e-07 -0.0065583686 0 19804200 -0.0065583702 -0.0065583702 -8.0373939e-07 -2.4772781e-06 -4.1317219e-07 4.7923214e-07 -0.0065583702 0 19804300 -0.0065583717 -0.0065583717 -7.8528165e-07 -2.4266437e-06 -4.0442504e-07 4.752238e-07 -0.0065583717 0 19804400 -0.0065583732 -0.0065583732 -7.6740396e-07 -2.3772798e-06 -3.9592425e-07 4.7099213e-07 -0.0065583732 0 19804500 -0.0065583746 -0.0065583746 -7.5008407e-07 -2.3291521e-06 -3.876615e-07 4.6656141e-07 -0.0065583746 0 19804600 -0.006558376 -0.006558376 -7.3330072e-07 -2.2822274e-06 -3.7962887e-07 4.6195414e-07 -0.006558376 0 19804700 -0.0065583774 -0.0065583774 -7.1703357e-07 -2.2364733e-06 -3.7181866e-07 4.5719125e-07 -0.0065583774 0 19804800 -0.0065583787 -0.0065583787 -7.0126322e-07 -2.1918582e-06 -3.6422355e-07 4.5229214e-07 -0.0065583787 0 19804900 -0.00655838 -0.00655838 -6.8597111e-07 -2.1483517e-06 -3.5683646e-07 4.4727477e-07 -0.00655838 0 19805000 -0.0065583812 -0.0065583812 -6.711395e-07 -2.1059237e-06 -3.496506e-07 4.4215581e-07 -0.0065583812 0 19805100 -0.0065583824 -0.0065583824 -6.5675143e-07 -2.0645455e-06 -3.4265944e-07 4.3695067e-07 -0.0065583824 0 19805200 -0.0065583836 -0.0065583836 -6.4279064e-07 -2.0241888e-06 -3.3585668e-07 4.316736e-07 -0.0065583836 0 19805300 -0.0065583847 -0.0065583847 -6.292416e-07 -1.9848263e-06 -3.2923626e-07 4.2633778e-07 -0.0065583847 0 19805400 -0.0065583859 -0.0065583859 -6.1608945e-07 -1.9464313e-06 -3.2279238e-07 4.2095533e-07 -0.0065583859 0 19805500 -0.0065583869 -0.0065583869 -6.0331994e-07 -1.9089779e-06 -3.1651941e-07 4.1553753e-07 -0.0065583869 0 19805600 -0.006558388 -0.006558388 -5.9091945e-07 -1.872441e-06 -3.1041197e-07 4.1009465e-07 -0.006558388 0 19805700 -0.006558389 -0.006558389 -5.7887489e-07 -1.836796e-06 -3.0446484e-07 4.0463621e-07 -0.006558389 0 19805800 -0.00655839 -0.00655839 -5.6717375e-07 -1.8020192e-06 -2.9867303e-07 3.9917095e-07 -0.00655839 0 19805900 -0.006558391 -0.006558391 -5.5580403e-07 -1.7680873e-06 -2.9303169e-07 3.937069e-07 -0.006558391 0 19806000 -0.006558392 -0.006558392 -5.4475421e-07 -1.7349778e-06 -2.8753617e-07 3.8825138e-07 -0.006558392 0 19806100 -0.0065583929 -0.0065583929 -5.3401326e-07 -1.7026689e-06 -2.8218198e-07 3.8281113e-07 -0.0065583929 0 19806200 -0.0065583938 -0.0065583938 -5.2357059e-07 -1.6711393e-06 -2.769648e-07 3.7739228e-07 -0.0065583938 0 19806300 -0.0065583947 -0.0065583947 -5.1341605e-07 -1.6403681e-06 -2.7188045e-07 3.720004e-07 -0.0065583947 0 19806400 -0.0065583956 -0.0065583956 -5.0353987e-07 -1.6103353e-06 -2.6692491e-07 3.6664063e-07 -0.0065583956 0 19806500 -0.0065583965 -0.0065583965 -4.9393269e-07 -1.5810213e-06 -2.6209427e-07 3.6131754e-07 -0.0065583965 0 19806600 -0.0065583973 -0.0065583973 -4.8458551e-07 -1.5524071e-06 -2.573848e-07 3.5603534e-07 -0.0065583973 0 19806700 -0.0065583981 -0.0065583981 -4.7548971e-07 -1.524474e-06 -2.5279287e-07 3.5079777e-07 -0.0065583981 0 19806800 -0.0065583989 -0.0065583989 -4.6663697e-07 -1.4972042e-06 -2.4831499e-07 3.4560824e-07 -0.0065583989 0 19806900 -0.0065583997 -0.0065583997 -4.5801933e-07 -1.47058e-06 -2.4394777e-07 3.4046976e-07 -0.0065583997 0 19807000 -0.0065584005 -0.0065584005 -4.4962909e-07 -1.4445844e-06 -2.3968795e-07 3.353851e-07 -0.0065584005 0 19807100 -0.0065584012 -0.0065584012 -4.414589e-07 -1.4192009e-06 -2.3553238e-07 3.303566e-07 -0.0065584012 0 19807200 -0.006558402 -0.006558402 -4.3350167e-07 -1.3944134e-06 -2.3147803e-07 3.2538639e-07 -0.006558402 0 19807300 -0.0065584027 -0.0065584027 -4.2575055e-07 -1.3702061e-06 -2.2752193e-07 3.2047636e-07 -0.0065584027 0 19807400 -0.0065584034 -0.0065584034 -4.1819899e-07 -1.3465638e-06 -2.2366125e-07 3.1562809e-07 -0.0065584034 0 19807500 -0.0065584041 -0.0065584041 -4.1084066e-07 -1.3234717e-06 -2.1989324e-07 3.10843e-07 -0.0065584041 0 19807600 -0.0065584048 -0.0065584048 -4.0366949e-07 -1.3009155e-06 -2.1621523e-07 3.0612226e-07 -0.0065584048 0 19807700 -0.0065584055 -0.0065584055 -3.9667959e-07 -1.278881e-06 -2.1262465e-07 3.0146685e-07 -0.0065584055 0 19807800 -0.0065584061 -0.0065584061 -3.8986535e-07 -1.2573546e-06 -2.0911902e-07 2.968776e-07 -0.0065584061 0 19807900 -0.0065584068 -0.0065584068 -3.832213e-07 -1.2363231e-06 -2.0569591e-07 2.9235513e-07 -0.0065584068 0 19808000 -0.0065584074 -0.0065584074 -3.7674222e-07 -1.2157736e-06 -2.0235301e-07 2.8789997e-07 -0.0065584074 0 19808100 -0.006558408 -0.006558408 -3.7042305e-07 -1.1956935e-06 -1.9908806e-07 2.8351246e-07 -0.006558408 0 19808200 -0.0065584086 -0.0065584086 -3.6425892e-07 -1.1760707e-06 -1.9589888e-07 2.7919281e-07 -0.0065584086 0 19808300 -0.0065584092 -0.0065584092 -3.5824514e-07 -1.1568932e-06 -1.9278336e-07 2.7494116e-07 -0.0065584092 0 19808400 -0.0065584098 -0.0065584098 -3.5237717e-07 -1.1381496e-06 -1.8973943e-07 2.707575e-07 -0.0065584098 0 19808500 -0.0065584104 -0.0065584104 -3.4665066e-07 -1.1198286e-06 -1.8676514e-07 2.6664172e-07 -0.0065584104 0 19808600 -0.006558411 -0.006558411 -3.4106138e-07 -1.1019192e-06 -1.8385855e-07 2.6259365e-07 -0.006558411 0 19808700 -0.0065584115 -0.0065584115 -3.3560525e-07 -1.0844109e-06 -1.8101781e-07 2.58613e-07 -0.0065584115 0 19808800 -0.0065584121 -0.0065584121 -3.3027837e-07 -1.0672934e-06 -1.7824112e-07 2.5469944e-07 -0.0065584121 0 19808900 -0.0065584126 -0.0065584126 -3.2507692e-07 -1.0505566e-06 -1.7552672e-07 2.5085255e-07 -0.0065584126 0 19809000 -0.0065584132 -0.0065584132 -3.1999726e-07 -1.0341907e-06 -1.7287294e-07 2.4707186e-07 -0.0065584132 0 19809100 -0.0065584137 -0.0065584137 -3.1503584e-07 -1.0181862e-06 -1.7027814e-07 2.4335682e-07 -0.0065584137 0 19809200 -0.0065584142 -0.0065584142 -3.1018926e-07 -1.0025339e-06 -1.6774071e-07 2.3970685e-07 -0.0065584142 0 19809300 -0.0065584147 -0.0065584147 -3.0545421e-07 -9.8722481e-07 -1.6525915e-07 2.3612132e-07 -0.0065584147 0 19809400 -0.0065584152 -0.0065584152 -3.008275e-07 -9.7225014e-07 -1.6283192e-07 2.3259958e-07 -0.0065584152 0 19809500 -0.0065584157 -0.0065584157 -2.9630604e-07 -9.576014e-07 -1.6045761e-07 2.2914089e-07 -0.0065584157 0 19809600 -0.0065584162 -0.0065584162 -2.9188686e-07 -9.432703e-07 -1.581348e-07 2.2574452e-07 -0.0065584162 0 19809700 -0.0065584167 -0.0065584167 -2.8756708e-07 -9.2924883e-07 -1.5586213e-07 2.2240973e-07 -0.0065584167 0 19809800 -0.0065584171 -0.0065584171 -2.8334388e-07 -9.1552909e-07 -1.5363826e-07 2.191357e-07 -0.0065584171 0 19809900 -0.0065584176 -0.0065584176 -2.7921462e-07 -9.0210352e-07 -1.5146195e-07 2.1592161e-07 -0.0065584176 0 19810000 -0.0065584181 -0.0065584181 -2.7517666e-07 -8.8896467e-07 -1.4933194e-07 2.1276664e-07 -0.0065584181 0 19810100 -0.0065584185 -0.0065584185 -2.7122747e-07 -8.7610535e-07 -1.4724701e-07 2.0966994e-07 -0.0065584185 0 19810200 -0.006558419 -0.006558419 -2.6736462e-07 -8.6351851e-07 -1.4520599e-07 2.0663066e-07 -0.006558419 0 19810300 -0.0065584194 -0.0065584194 -2.6358574e-07 -8.5119735e-07 -1.4320777e-07 2.036479e-07 -0.0065584194 0 19810400 -0.0065584199 -0.0065584199 -2.5988856e-07 -8.3913523e-07 -1.4125123e-07 2.0072079e-07 -0.0065584199 0 19810500 -0.0065584203 -0.0065584203 -2.5627084e-07 -8.2732567e-07 -1.393353e-07 1.9784846e-07 -0.0065584203 0 19810600 -0.0065584207 -0.0065584207 -2.5273044e-07 -8.1576238e-07 -1.3745894e-07 1.9502999e-07 -0.0065584207 0 19810700 -0.0065584211 -0.0065584211 -2.4926529e-07 -8.0443925e-07 -1.3562114e-07 1.9226451e-07 -0.0065584211 0 19810800 -0.0065584215 -0.0065584215 -2.4587339e-07 -7.9335034e-07 -1.3382093e-07 1.8955111e-07 -0.0065584215 0 19810900 -0.0065584219 -0.0065584219 -2.4255276e-07 -7.8248982e-07 -1.3205735e-07 1.868889e-07 -0.0065584219 0 19811000 -0.0065584223 -0.0065584223 -2.3930152e-07 -7.7185208e-07 -1.3032947e-07 1.8427698e-07 -0.0065584223 0 19811100 -0.0065584227 -0.0065584227 -2.3611786e-07 -7.6143162e-07 -1.2863641e-07 1.8171446e-07 -0.0065584227 0 19811200 -0.0065584231 -0.0065584231 -2.3299999e-07 -7.5122311e-07 -1.2697729e-07 1.7920045e-07 -0.0065584231 0 19811259 -0.0065584234 -0.0065584234 -2.311906e-07 -7.4529739e-07 -1.2601399e-07 1.7773958e-07 -0.0065584234 0 Loop time of 43.8731 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655828374896 -0.00655842335602 -0.00655842335988 Force two-norm initial, final = 3.04297e-05 1.96551e-06 Force max component initial, final = 2.76486e-05 4.95814e-07 Final line search alpha, max atom move = 1 4.95814e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.3 | 39.3 | 39.3 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0241 | 1.0241 | 1.0241 | 0.0 | 2.33 Output | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.10 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.25 Other | | 3.397 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19811259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19811259 -0.0065609692 -0.0065609692 -0.0034918274 0.003373949 -0.0026526575 -0.011196774 -0.0065609692 0 19811300 -0.0065609778 -0.0065609778 -1.1535747e-05 0.00042117937 -0.00011383952 -0.00034194709 -0.0065609778 0 19811400 -0.0065609835 -0.0065609835 -1.7753028e-06 -2.9882617e-06 -2.0482046e-06 -2.8944211e-07 -0.0065609835 0 19811500 -0.0065609889 -0.0065609889 -1.723004e-06 -3.7266597e-06 -1.3426889e-06 -9.9663531e-08 -0.0065609889 0 19811600 -0.0065609941 -0.0065609941 -1.6725854e-06 -3.645843e-06 -1.3085928e-06 -6.3320449e-08 -0.0065609941 0 19811700 -0.0065609991 -0.0065609991 -1.6241462e-06 -3.565069e-06 -1.2775309e-06 -2.9838661e-08 -0.0065609991 0 19811800 -0.0065610039 -0.0065610039 -1.5775945e-06 -3.4863931e-06 -1.2474101e-06 1.0197243e-09 -0.0065610039 0 19811900 -0.0065610085 -0.0065610085 -1.5328425e-06 -3.409762e-06 -1.2181911e-06 2.9425552e-08 -0.0065610085 0 19812000 -0.0065610129 -0.0065610129 -1.4898071e-06 -3.3351187e-06 -1.1898419e-06 5.553912e-08 -0.0065610129 0 19812100 -0.0065610172 -0.0065610172 -1.4484095e-06 -3.2624075e-06 -1.1623317e-06 7.9510827e-08 -0.0065610172 0 19812200 -0.0065610213 -0.0065610213 -1.4085747e-06 -3.1915748e-06 -1.1356311e-06 1.014818e-07 -0.0065610213 0 19812300 -0.0065610253 -0.0065610253 -1.3702319e-06 -3.1225682e-06 -1.109712e-06 1.2158438e-07 -0.0065610253 0 19812400 -0.0065610291 -0.0065610291 -1.3333139e-06 -3.0553372e-06 -1.0845474e-06 1.3994275e-07 -0.0065610291 0 19812500 -0.0065610328 -0.0065610328 -1.2977568e-06 -2.9898326e-06 -1.0601113e-06 1.5667336e-07 -0.0065610328 0 19812600 -0.0065610363 -0.0065610363 -1.2635001e-06 -2.9260069e-06 -1.0363788e-06 1.7188546e-07 -0.0065610363 0 19812700 -0.0065610397 -0.0065610397 -1.2304861e-06 -2.8638138e-06 -1.0133261e-06 1.8568146e-07 -0.0065610397 0 19812800 -0.006561043 -0.006561043 -1.1986604e-06 -2.8032083e-06 -9.9093038e-07 1.9815741e-07 -0.006561043 0 19812900 -0.0065610462 -0.0065610462 -1.167971e-06 -2.7441469e-06 -9.6916955e-07 2.0940334e-07 -0.0065610462 0 19813000 -0.0065610493 -0.0065610493 -1.1383687e-06 -2.6865872e-06 -9.480225e-07 2.1950372e-07 -0.0065610493 0 19813100 -0.0065610523 -0.0065610523 -1.1098066e-06 -2.6304883e-06 -9.2746895e-07 2.2853762e-07 -0.0065610523 0 19813200 -0.0065610552 -0.0065610552 -1.0822401e-06 -2.5758102e-06 -9.0748937e-07 2.3657923e-07 -0.0065610552 0 19813300 -0.006561058 -0.006561058 -1.055627e-06 -2.5225142e-06 -8.8806501e-07 2.4369805e-07 -0.006561058 0 19813400 -0.0065610607 -0.0065610607 -1.0299271e-06 -2.4705626e-06 -8.6917782e-07 2.499592e-07 -0.0065610607 0 19813500 -0.0065610633 -0.0065610633 -1.0051019e-06 -2.419919e-06 -8.5081045e-07 2.5542367e-07 -0.0065610633 0 19813600 -0.0065610658 -0.0065610658 -9.811151e-07 -2.3705477e-06 -8.329462e-07 2.6014861e-07 -0.0065610658 0 19813700 -0.0065610683 -0.0065610683 -9.5793193e-07 -2.3224144e-06 -8.1556897e-07 2.6418753e-07 -0.0065610683 0 19813800 -0.0065610707 -0.0065610707 -9.355194e-07 -2.2754854e-06 -7.9866331e-07 2.6759056e-07 -0.0065610707 0 19813900 -0.006561073 -0.006561073 -9.1384603e-07 -2.2297284e-06 -7.822143e-07 2.7040457e-07 -0.006561073 0 19814000 -0.0065610752 -0.0065610752 -8.9288186e-07 -2.1851115e-06 -7.6620756e-07 2.726735e-07 -0.0065610752 0 19814100 -0.0065610774 -0.0065610774 -8.7259832e-07 -2.1416041e-06 -7.5062927e-07 2.7443843e-07 -0.0065610774 0 19814200 -0.0065610796 -0.0065610796 -8.529682e-07 -2.0991764e-06 -7.3546607e-07 2.7573782e-07 -0.0065610796 0 19814300 -0.0065610816 -0.0065610816 -8.3396555e-07 -2.0577991e-06 -7.2070512e-07 2.766076e-07 -0.0065610816 0 19814400 -0.0065610836 -0.0065610836 -8.1556561e-07 -2.0174442e-06 -7.0633401e-07 2.7708143e-07 -0.0065610836 0 19814500 -0.0065610856 -0.0065610856 -7.9774478e-07 -1.9780843e-06 -6.9234077e-07 2.7719072e-07 -0.0065610856 0 19814600 -0.0065610875 -0.0065610875 -7.8048053e-07 -1.9396926e-06 -6.7871389e-07 2.7696487e-07 -0.0065610875 0 19814700 -0.0065610893 -0.0065610893 -7.6375134e-07 -1.9022432e-06 -6.6544219e-07 2.7643135e-07 -0.0065610893 0 19814800 -0.0065610912 -0.0065610912 -7.475367e-07 -1.865711e-06 -6.5251496e-07 2.756158e-07 -0.0065610912 0 19814900 -0.0065610929 -0.0065610929 -7.3181699e-07 -1.8300714e-06 -6.3992178e-07 2.7454219e-07 -0.0065610929 0 19815000 -0.0065610946 -0.0065610946 -7.1657348e-07 -1.7953006e-06 -6.2765267e-07 2.7323285e-07 -0.0065610946 0 19815100 -0.0065610963 -0.0065610963 -7.0178828e-07 -1.7613756e-06 -6.1569795e-07 2.7170868e-07 -0.0065610963 0 19815200 -0.0065610979 -0.0065610979 -6.8744428e-07 -1.7282737e-06 -6.0404826e-07 2.6998914e-07 -0.0065610979 0 19815300 -0.0065610995 -0.0065610995 -6.7352511e-07 -1.6959731e-06 -5.9269456e-07 2.6809237e-07 -0.0065610995 0 19815400 -0.0065611011 -0.0065611011 -6.6001515e-07 -1.6644526e-06 -5.8162814e-07 2.660353e-07 -0.0065611011 0 19815500 -0.0065611026 -0.0065611026 -6.4689942e-07 -1.6336914e-06 -5.7084055e-07 2.638337e-07 -0.0065611026 0 19815600 -0.0065611041 -0.0065611041 -6.3416362e-07 -1.6036695e-06 -5.6032365e-07 2.6150224e-07 -0.0065611041 0 19815700 -0.0065611056 -0.0065611056 -6.2179404e-07 -1.5743672e-06 -5.5006953e-07 2.5905458e-07 -0.0065611056 0 19815800 -0.006561107 -0.006561107 -6.0977755e-07 -1.5457655e-06 -5.4007059e-07 2.5650347e-07 -0.006561107 0 19815900 -0.0065611084 -0.0065611084 -5.9810159e-07 -1.517846e-06 -5.3031945e-07 2.538607e-07 -0.0065611084 0 19816000 -0.0065611098 -0.0065611098 -5.8675412e-07 -1.4905907e-06 -5.2080895e-07 2.5113727e-07 -0.0065611098 0 19816100 -0.0065611111 -0.0065611111 -5.7572362e-07 -1.463982e-06 -5.1153221e-07 2.4834339e-07 -0.0065611111 0 19816200 -0.0065611124 -0.0065611124 -5.6499902e-07 -1.438003e-06 -5.0248254e-07 2.4548851e-07 -0.0065611124 0 19816300 -0.0065611137 -0.0065611137 -5.5456974e-07 -1.4126372e-06 -4.9365348e-07 2.4258141e-07 -0.0065611137 0 19816400 -0.0065611729 -0.0065611729 -5.4937416e-07 -1.4778927e-06 -4.5313343e-07 2.8290364e-07 -0.0065611729 0 19816500 -0.0065611741 -0.0065611741 -5.3922881e-07 -1.377235e-06 -4.8143755e-07 2.4098614e-07 -0.0065611741 0 19816600 -0.0065611753 -0.0065611753 -5.2949323e-07 -1.3531248e-06 -4.7326252e-07 2.379076e-07 -0.0065611753 0 19816700 -0.0065611765 -0.0065611765 -5.2001945e-07 -1.3297407e-06 -4.6513876e-07 2.3482108e-07 -0.0065611765 0 19816800 -0.0065611777 -0.0065611777 -5.1079863e-07 -1.3069025e-06 -4.5720915e-07 2.3171575e-07 -0.0065611777 0 19816900 -0.0065611788 -0.0065611788 -5.018223e-07 -1.2845956e-06 -4.4946866e-07 2.2859732e-07 -0.0065611788 0 19817000 -0.00656118 -0.00656118 -4.9308235e-07 -1.262806e-06 -4.4191206e-07 2.2547103e-07 -0.00656118 0 19817100 -0.0065611811 -0.0065611811 -4.8457095e-07 -1.2415204e-06 -4.345342e-07 2.2234171e-07 -0.0065611811 0 19817200 -0.0065611822 -0.0065611822 -4.7628062e-07 -1.2207255e-06 -4.2733017e-07 2.192138e-07 -0.0065611822 0 19817300 -0.0065611832 -0.0065611832 -4.6820416e-07 -1.2004087e-06 -4.2029517e-07 2.1609136e-07 -0.0065611832 0 19817400 -0.0065611843 -0.0065611843 -4.6033462e-07 -1.1805575e-06 -4.1342452e-07 2.1297816e-07 -0.0065611843 0 19817500 -0.0065611853 -0.0065611853 -4.5266536e-07 -1.1611599e-06 -4.0671376e-07 2.0987759e-07 -0.0065611853 0 19817600 -0.0065611864 -0.0065611864 -4.4518998e-07 -1.1422042e-06 -4.001585e-07 2.0679275e-07 -0.0065611864 0 19817700 -0.0065611874 -0.0065611874 -4.3790229e-07 -1.1236789e-06 -3.9375451e-07 2.0372652e-07 -0.0065611874 0 19817800 -0.0065611883 -0.0065611883 -4.3079638e-07 -1.1055729e-06 -3.8749768e-07 2.0068146e-07 -0.0065611883 0 19817900 -0.0065611893 -0.0065611893 -4.2386654e-07 -1.0878755e-06 -3.8138404e-07 1.976599e-07 -0.0065611893 0 19818000 -0.0065611903 -0.0065611903 -4.1710726e-07 -1.0705761e-06 -3.7540971e-07 1.9466397e-07 -0.0065611903 0 19818100 -0.0065611912 -0.0065611912 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-3.1797334e-07 -8.1457441e-07 -2.8718944e-07 1.4784384e-07 -0.006561264 0 19820000 -0.0065612647 -0.0065612647 -3.1365943e-07 -8.0320539e-07 -2.8327192e-07 1.4549902e-07 -0.0065612647 0 19820100 -0.0065612654 -0.0065612654 -3.0943905e-07 -7.9207463e-07 -2.7943632e-07 1.4319381e-07 -0.0065612654 0 19820200 -0.0065612661 -0.0065612661 -3.0530959e-07 -7.8117624e-07 -2.7568056e-07 1.4092804e-07 -0.0065612661 0 19820300 -0.0065612668 -0.0065612668 -3.0126854e-07 -7.7050444e-07 -2.7200261e-07 1.3870142e-07 -0.0065612668 0 19820400 -0.0065612675 -0.0065612675 -2.9731349e-07 -7.6005362e-07 -2.6840054e-07 1.3651368e-07 -0.0065612675 0 19820500 -0.0065612682 -0.0065612682 -2.9344209e-07 -7.4981835e-07 -2.6487241e-07 1.343645e-07 -0.0065612682 0 19820600 -0.0065612689 -0.0065612689 -2.8965205e-07 -7.3979328e-07 -2.6141638e-07 1.3225351e-07 -0.0065612689 0 19820700 -0.0065612696 -0.0065612696 -2.8594119e-07 -7.2997327e-07 -2.5803065e-07 1.3018036e-07 -0.0065612696 0 19820800 -0.0065612702 -0.0065612702 -2.8230738e-07 -7.2035329e-07 -2.5471348e-07 1.2814464e-07 -0.0065612702 0 19820900 -0.0065612709 -0.0065612709 -2.7874855e-07 -7.1092842e-07 -2.5146314e-07 1.2614593e-07 -0.0065612709 0 19821000 -0.0065612715 -0.0065612715 -2.752627e-07 -7.0169393e-07 -2.4827799e-07 1.241838e-07 -0.0065612715 0 19821100 -0.0065612722 -0.0065612722 -2.7184792e-07 -6.9264514e-07 -2.4515641e-07 1.222578e-07 -0.0065612722 0 19821200 -0.0065612728 -0.0065612728 -2.6850231e-07 -6.8377756e-07 -2.4209685e-07 1.2036747e-07 -0.0065612728 0 19821259 -0.0065612732 -0.0065612732 -2.6656012e-07 -6.786289e-07 -2.4032018e-07 1.1926871e-07 -0.0065612732 0 Loop time of 43.8817 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656096918253 -0.00656127315418 -0.00656127316041 Force two-norm initial, final = 3.2591e-05 2.49678e-06 Force max component initial, final = 2.95796e-05 6.1335e-07 Final line search alpha, max atom move = 1 6.1335e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.875 | 39.875 | 39.875 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78734 | 0.78734 | 0.78734 | 0.0 | 1.79 Output | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.05 Modify | 0.031333 | 0.031333 | 0.031333 | 0.0 | 0.07 Other | | 3.164 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19821259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19821259 -0.0065636803 -0.0065636803 -0.0032395065 0.0040557475 -0.0029296716 -0.010844595 -0.0065636803 0 19821300 -0.0065636892 -0.0065636892 -1.0658787e-05 0.00046795695 -0.00015936598 -0.00034056733 -0.0065636892 0 19821400 -0.0065636951 -0.0065636951 -1.636171e-06 -1.4658051e-06 -2.799316e-06 -6.4339201e-07 -0.0065636951 0 19821500 -0.0065637008 -0.0065637008 -1.5887072e-06 -2.3668528e-06 -1.9589112e-06 -4.4035759e-07 -0.0065637008 0 19821600 -0.0065637063 -0.0065637063 -1.5429968e-06 -2.317031e-06 -1.9126376e-06 -3.9932169e-07 -0.0065637063 0 19821700 -0.0065637116 -0.0065637116 -1.4990982e-06 -2.2661458e-06 -1.8699843e-06 -3.6116441e-07 -0.0065637116 0 19821800 -0.0065637167 -0.0065637167 -1.4569264e-06 -2.2166246e-06 -1.8285228e-06 -3.2563193e-07 -0.0065637167 0 19821900 -0.0065637216 -0.0065637216 -1.4164005e-06 -2.1684325e-06 -1.7882084e-06 -2.9256071e-07 -0.0065637216 0 19822000 -0.0065637263 -0.0065637263 -1.3774436e-06 -2.1215292e-06 -1.7490045e-06 -2.617971e-07 -0.0065637263 0 19822100 -0.0065637309 -0.0065637309 -1.3399829e-06 -2.0758758e-06 -1.7108761e-06 -2.3319672e-07 -0.0065637309 0 19822200 -0.0065637353 -0.0065637353 -1.3039494e-06 -2.031435e-06 -1.6737892e-06 -2.0662393e-07 -0.0065637353 0 19822300 -0.0065637396 -0.0065637396 -1.2692777e-06 -1.9881705e-06 -1.6377112e-06 -1.8195124e-07 -0.0065637396 0 19822400 -0.0065637437 -0.0065637437 -1.2359057e-06 -1.9460474e-06 -1.6026107e-06 -1.590589e-07 -0.0065637437 0 19822500 -0.0065637477 -0.0065637477 -1.2037745e-06 -1.9050318e-06 -1.5684574e-06 -1.3783437e-07 -0.0065637477 0 19822600 -0.0065637515 -0.0065637515 -1.1728284e-06 -1.8650912e-06 -1.535222e-06 -1.1817194e-07 -0.0065637515 0 19822700 -0.0065637552 -0.0065637552 -1.1430142e-06 -1.8261939e-06 -1.5028765e-06 -9.9972276e-08 -0.0065637552 0 19822800 -0.0065637589 -0.0065637589 -1.1142818e-06 -1.7883095e-06 -1.4713937e-06 -8.3142099e-08 -0.0065637589 0 19822900 -0.0065637624 -0.0065637624 -1.0865832e-06 -1.7514086e-06 -1.4407473e-06 -6.7593767e-08 -0.0065637624 0 19823000 -0.0065637657 -0.0065637657 -1.0598731e-06 -1.7154624e-06 -1.410912e-06 -5.3244966e-08 -0.0065637657 0 19823100 -0.006563769 -0.006563769 -1.0341085e-06 -1.6804435e-06 -1.3818635e-06 -4.0018363e-08 -0.006563769 0 19823200 -0.0065637722 -0.0065637722 -1.0092482e-06 -1.6463251e-06 -1.3535781e-06 -2.7841372e-08 -0.0065637722 0 19823300 -0.0065637753 -0.0065637753 -9.8525343e-07 -1.6130814e-06 -1.3260331e-06 -1.6645795e-08 -0.0065637753 0 19823400 -0.0065637783 -0.0065637783 -9.6208712e-07 -1.5806874e-06 -1.2992064e-06 -6.3676019e-09 -0.0065637783 0 19823500 -0.0065637813 -0.0065637813 -9.3971409e-07 -1.5491188e-06 -1.2730768e-06 3.0533141e-09 -0.0065637813 0 19823600 -0.0065637841 -0.0065637841 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-0.0065638246 -6.2901618e-07 -1.0788684e-06 -8.8534287e-07 7.7162758e-08 -0.0065638246 0 19825500 -0.0065638265 -0.0065638265 -6.1720656e-07 -1.059723e-06 -8.6961213e-07 7.7715413e-08 -0.0065638265 0 19825600 -0.0065638282 -0.0065638282 -6.0573755e-07 -1.0410355e-06 -8.5426143e-07 7.8084285e-08 -0.0065638282 0 19825700 -0.00656383 -0.00656383 -5.945967e-07 -1.0227937e-06 -8.3928031e-07 7.8283884e-08 -0.00656383 0 19825800 -0.0065638317 -0.0065638317 -5.837721e-07 -1.0049855e-06 -8.2465863e-07 7.8327801e-08 -0.0065638317 0 19825900 -0.0065638333 -0.0065638333 -5.7325236e-07 -9.8759928e-07 -8.1038655e-07 7.8228744e-08 -0.0065638333 0 19826000 -0.006563835 -0.006563835 -5.6302659e-07 -9.7062383e-07 -7.9645452e-07 7.7998583e-08 -0.006563835 0 19826100 -0.0065638366 -0.0065638366 -5.5308434e-07 -9.5404812e-07 -7.828533e-07 7.7648408e-08 -0.0065638366 0 19826200 -0.0065638381 -0.0065638381 -5.4341561e-07 -9.3786151e-07 -7.695739e-07 7.7188574e-08 -0.0065638381 0 19826300 -0.0065638397 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0 19829000 -0.0065638736 -0.0065638736 -3.5356889e-07 -6.0756206e-07 -4.9904788e-07 4.5903279e-08 -0.0065638736 0 19829100 -0.0065638746 -0.0065638746 -3.4887919e-07 -5.9914692e-07 -4.9216357e-07 4.4672923e-08 -0.0065638746 0 19829200 -0.0065638756 -0.0065638756 -3.4429305e-07 -5.9090919e-07 -4.8542459e-07 4.345462e-08 -0.0065638756 0 19829300 -0.0065638767 -0.0065638767 -3.3980751e-07 -5.8284446e-07 -4.7882728e-07 4.2249213e-08 -0.0065638767 0 19829400 -0.0065638777 -0.0065638777 -3.3541966e-07 -5.7494839e-07 -4.7236806e-07 4.1057477e-08 -0.0065638777 0 19829500 -0.0065638786 -0.0065638786 -3.3112674e-07 -5.6721679e-07 -4.660435e-07 3.9880084e-08 -0.0065638786 0 19829600 -0.0065638796 -0.0065638796 -3.2692605e-07 -5.5964558e-07 -4.5985022e-07 3.8717642e-08 -0.0065638796 0 19829700 -0.0065638806 -0.0065638806 -3.2281501e-07 -5.5223076e-07 -4.5378494e-07 3.7570687e-08 -0.0065638806 0 19829800 -0.0065638815 -0.0065638815 -3.1879109e-07 -5.4496848e-07 -4.4784448e-07 3.6439686e-08 -0.0065638815 0 19829900 -0.0065638825 -0.0065638825 -3.1485188e-07 -5.3785497e-07 -4.4202573e-07 3.5325067e-08 -0.0065638825 0 19830000 -0.0065638834 -0.0065638834 -3.1099504e-07 -5.3088657e-07 -4.3632569e-07 3.4227146e-08 -0.0065638834 0 19830100 -0.0065638843 -0.0065638843 -3.072183e-07 -5.240597e-07 -4.3074142e-07 3.3146224e-08 -0.0065638843 0 19830200 -0.0065638852 -0.0065638852 -3.0351947e-07 -5.173709e-07 -4.2527007e-07 3.2082569e-08 -0.0065638852 0 19830300 -0.0065638862 -0.0065638862 -2.9989643e-07 -5.108168e-07 -4.1990886e-07 3.1036363e-08 -0.0065638862 0 19830400 -0.0065638871 -0.0065638871 -2.9634714e-07 -5.043941e-07 -4.146551e-07 3.0007779e-08 -0.0065638871 0 19830500 -0.0065638879 -0.0065638879 -2.9286961e-07 -4.980996e-07 -4.0950616e-07 2.8996927e-08 -0.0065638879 0 19830600 -0.0065638888 -0.0065638888 -2.8946193e-07 -4.919302e-07 -4.0445948e-07 2.8003893e-08 -0.0065638888 0 19830700 -0.0065638897 -0.0065638897 -2.8612223e-07 -4.8588286e-07 -3.9951257e-07 2.7028743e-08 -0.0065638897 0 19830800 -0.0065638905 -0.0065638905 -2.8284873e-07 -4.7995464e-07 -3.9466301e-07 2.6071474e-08 -0.0065638905 0 19830900 -0.0065638914 -0.0065638914 -2.7963968e-07 -4.7414266e-07 -3.8990847e-07 2.5132088e-08 -0.0065638914 0 19831000 -0.0065638922 -0.0065638922 -2.764934e-07 -4.6844413e-07 -3.8524662e-07 2.4210559e-08 -0.0065638922 0 19831100 -0.0065638931 -0.0065638931 -2.7340824e-07 -4.6285632e-07 -3.8067524e-07 2.3306844e-08 -0.0065638931 0 19831200 -0.0065638939 -0.0065638939 -2.7038265e-07 -4.573766e-07 -3.7619217e-07 2.2420822e-08 -0.0065638939 0 19831259 -0.0065638944 -0.0065638944 -2.6862485e-07 -4.541932e-07 -3.7358771e-07 2.1906357e-08 -0.0065638944 0 Loop time of 43.8981 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065636802628 -0.00656389438002 -0.00656389438821 Force two-norm initial, final = 3.24999e-05 2.86251e-06 Force max component initial, final = 2.86414e-05 6.84246e-07 Final line search alpha, max atom move = 1 6.84246e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.483 | 39.483 | 39.483 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99516 | 0.99516 | 0.99516 | 0.0 | 2.27 Output | 0.060664 | 0.060664 | 0.060664 | 0.0 | 0.14 Modify | 0.068129 | 0.068129 | 0.068129 | 0.0 | 0.16 Other | | 3.291 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19831259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19831259 -0.0065661069 -0.0065661069 -0.0029430688 0.0036945303 -0.0030824702 -0.0094412666 -0.0065661069 0 19831300 -0.0065661142 -0.0065661142 -9.4667691e-06 0.00044033458 -0.00017383378 -0.0002949011 -0.0065661142 0 19831400 -0.0065661193 -0.0065661193 -1.3048853e-06 8.6442931e-08 -3.2710095e-06 -7.3008931e-07 -0.0065661193 0 19831500 -0.0065661243 -0.0065661243 -1.2682746e-06 -8.2160432e-07 -2.4373123e-06 -5.4590708e-07 -0.0065661243 0 19831600 -0.0065661291 -0.0065661291 -1.2331317e-06 -8.0496762e-07 -2.3828084e-06 -5.1161914e-07 -0.0065661291 0 19831700 -0.0065661338 -0.0065661338 -1.1993837e-06 -7.8651738e-07 -2.3320019e-06 -4.796319e-07 -0.0065661338 0 19831800 -0.0065661382 -0.0065661382 -1.1669645e-06 -7.6863875e-07 -2.2825418e-06 -4.4971292e-07 -0.0065661382 0 19831900 -0.0065661426 -0.0065661426 -1.1358113e-06 -7.5131621e-07 -2.2343823e-06 -4.217354e-07 -0.0065661426 0 19832000 -0.0065661468 -0.0065661468 -1.1058647e-06 -7.3452868e-07 -2.1874853e-06 -3.9558027e-07 -0.0065661468 0 19832100 -0.0065661508 -0.0065661508 -1.0770685e-06 -7.1825601e-07 -2.1418139e-06 -3.711356e-07 -0.0065661508 0 19832200 -0.0065661548 -0.0065661548 -1.0493692e-06 -7.0247894e-07 -2.0973325e-06 -3.4829615e-07 -0.0065661548 0 19832300 -0.0065661586 -0.0065661586 -1.0227163e-06 -6.8717909e-07 -2.0540067e-06 -3.26963e-07 -0.0065661586 0 19832400 -0.0065661623 -0.0065661623 -9.9706171e-07 -6.7233885e-07 -2.0118031e-06 -3.070432e-07 -0.0065661623 0 19832500 -0.0065661659 -0.0065661659 -9.7236006e-07 -6.5794142e-07 -1.9706894e-06 -2.8844931e-07 -0.0065661659 0 19832600 -0.0065661694 -0.0065661694 -9.4856813e-07 -6.439707e-07 -1.9306345e-06 -2.7109919e-07 -0.0065661694 0 19832700 -0.0065661727 -0.0065661727 -9.2564498e-07 -6.3041131e-07 -1.891608e-06 -2.5491564e-07 -0.0065661727 0 19832800 -0.006566176 -0.006566176 -9.0355175e-07 -6.1724852e-07 -1.8535807e-06 -2.3982607e-07 -0.006566176 0 19832900 -0.0065661792 -0.0065661792 -8.8225154e-07 -6.0446821e-07 -1.8165241e-06 -2.2576228e-07 -0.0065661792 0 19833000 -0.0065661823 -0.0065661823 -8.6170932e-07 -5.9205688e-07 -1.7804109e-06 -2.1266015e-07 -0.0065661823 0 19833100 -0.0065661854 -0.0065661854 -8.4189181e-07 -5.8000159e-07 -1.7452144e-06 -2.0045945e-07 -0.0065661854 0 19833200 -0.0065661883 -0.0065661883 -8.2276741e-07 -5.6828992e-07 -1.7109087e-06 -1.8910357e-07 -0.0065661883 0 19833300 -0.0065661912 -0.0065661912 -8.0430609e-07 -5.5690999e-07 -1.677469e-06 -1.785393e-07 -0.0065661912 0 19833400 -0.006566194 -0.006566194 -7.8647929e-07 -5.4585039e-07 -1.6448709e-06 -1.6871664e-07 -0.006566194 0 19833500 -0.0065661967 -0.0065661967 -7.6925989e-07 -5.3510018e-07 -1.6130909e-06 -1.5958865e-07 -0.0065661967 0 19833600 -0.0065661994 -0.0065661994 -7.5262209e-07 -5.2464888e-07 -1.5821062e-06 -1.5111119e-07 -0.0065661994 0 19833700 -0.006566202 -0.006566202 -7.3654133e-07 -5.1448639e-07 -1.5518948e-06 -1.4324279e-07 -0.006566202 0 19833800 -0.0065662045 -0.0065662045 -7.2099428e-07 -5.0460304e-07 -1.5224353e-06 -1.3594453e-07 -0.0065662045 0 19833900 -0.006566207 -0.006566207 -7.0595871e-07 -4.9498956e-07 -1.4937067e-06 -1.2917982e-07 -0.006566207 0 19834000 -0.0065662094 -0.0065662094 -6.9141347e-07 -4.8563701e-07 -1.4656891e-06 -1.229143e-07 -0.0065662094 0 19834100 -0.0065662118 -0.0065662118 -6.7733842e-07 -4.7653681e-07 -1.4383628e-06 -1.1711568e-07 -0.0065662118 0 19834200 -0.0065662141 -0.0065662141 -6.637144e-07 -4.6768072e-07 -1.4117088e-06 -1.1175369e-07 -0.0065662141 0 19834300 -0.0065662163 -0.0065662163 -6.5052313e-07 -4.5906082e-07 -1.3857087e-06 -1.0679983e-07 -0.0065662163 0 19834400 -0.0065662186 -0.0065662186 -6.377472e-07 -4.5066947e-07 -1.3603447e-06 -1.0222741e-07 -0.0065662186 0 19834500 -0.0065662207 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-0.0065662385 -0.0065662385 -5.2953585e-07 -3.7784164e-07 -1.1381102e-06 -7.2655753e-08 -0.0065662385 0 19835500 -0.0065662402 -0.0065662402 -5.2038596e-07 -3.7153581e-07 -1.118702e-06 -7.0920056e-08 -0.0065662402 0 19835600 -0.006566242 -0.006566242 -5.1149563e-07 -3.6538641e-07 -1.099752e-06 -6.9348448e-08 -0.006566242 0 19835700 -0.0065662437 -0.0065662437 -5.0285533e-07 -3.5938873e-07 -1.081248e-06 -6.7929272e-08 -0.0065662437 0 19835800 -0.0065662455 -0.0065662455 -4.9445597e-07 -3.5353826e-07 -1.063178e-06 -6.6651617e-08 -0.0065662455 0 19835900 -0.0065662471 -0.0065662471 -4.8628883e-07 -3.478306e-07 -1.0455306e-06 -6.550526e-08 -0.0065662471 0 19836000 -0.0065662488 -0.0065662488 -4.7834559e-07 -3.4226153e-07 -1.0282946e-06 -6.4480609e-08 -0.0065662488 0 19836100 -0.0065662504 -0.0065662504 -4.7061828e-07 -3.3682699e-07 -1.0114591e-06 -6.3568701e-08 -0.0065662504 0 19836200 -0.006566252 -0.006566252 -4.6309924e-07 -3.3152301e-07 -9.9501359e-07 -6.2761115e-08 -0.006566252 0 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-0.0065662654 0 19837200 -0.0065662668 -0.0065662668 -3.9789678e-07 -2.848872e-07 -8.4988243e-07 -5.892072e-08 -0.0065662668 0 19837300 -0.0065662682 -0.0065662682 -3.922471e-07 -2.8079425e-07 -8.3710807e-07 -5.8838989e-08 -0.0065662682 0 19837400 -0.0065662695 -0.0065662695 -3.8673534e-07 -2.7679368e-07 -8.2461773e-07 -5.8794618e-08 -0.0065662695 0 19837500 -0.0065662709 -0.0065662709 -3.8135706e-07 -2.7288293e-07 -8.1240411e-07 -5.8784136e-08 -0.0065662709 0 19837600 -0.0065662722 -0.0065662722 -3.7610798e-07 -2.6905953e-07 -8.004601e-07 -5.8804304e-08 -0.0065662722 0 19837700 -0.0065662735 -0.0065662735 -3.7098399e-07 -2.653211e-07 -7.8877878e-07 -5.8852096e-08 -0.0065662735 0 19837800 -0.0065662748 -0.0065662748 -3.6598114e-07 -2.616653e-07 -7.7735341e-07 -5.8924716e-08 -0.0065662748 0 19837900 -0.0065662761 -0.0065662761 -3.6109564e-07 -2.580899e-07 -7.6617747e-07 -5.9019541e-08 -0.0065662761 0 19838000 -0.0065662773 -0.0065662773 -3.5632382e-07 -2.5459272e-07 -7.5524458e-07 -5.9134161e-08 -0.0065662773 0 19838100 -0.0065662786 -0.0065662786 -3.5166218e-07 -2.5117166e-07 -7.4454858e-07 -5.9266306e-08 -0.0065662786 0 19838200 -0.0065662798 -0.0065662798 -3.4710732e-07 -2.4782466e-07 -7.3408343e-07 -5.9413871e-08 -0.0065662798 0 19838300 -0.006566281 -0.006566281 -3.4265599e-07 -2.4454975e-07 -7.2384329e-07 -5.9574937e-08 -0.006566281 0 19838400 -0.0065662822 -0.0065662822 -3.3830506e-07 -2.4134502e-07 -7.1382246e-07 -5.9747687e-08 -0.0065662822 0 19838500 -0.0065662834 -0.0065662834 -3.3405149e-07 -2.382086e-07 -7.0401541e-07 -5.9930452e-08 -0.0065662834 0 19838600 -0.0065662846 -0.0065662846 -3.2989237e-07 -2.3513868e-07 -6.9441674e-07 -6.0121696e-08 -0.0065662846 0 19838700 -0.0065662858 -0.0065662858 -3.2582491e-07 -2.3213352e-07 -6.8502122e-07 -6.0319982e-08 -0.0065662858 0 19838800 -0.0065662869 -0.0065662869 -3.2184639e-07 -2.2919142e-07 -6.7582375e-07 -6.052399e-08 -0.0065662869 0 19838900 -0.006566288 -0.006566288 -3.179542e-07 -2.2631072e-07 -6.6681937e-07 -6.0732499e-08 -0.006566288 0 19839000 -0.0065662892 -0.0065662892 -3.1414584e-07 -2.2348985e-07 -6.5800327e-07 -6.0944407e-08 -0.0065662892 0 19839100 -0.0065662903 -0.0065662903 -3.1041887e-07 -2.2072723e-07 -6.4937072e-07 -6.1158657e-08 -0.0065662903 0 19839200 -0.0065662914 -0.0065662914 -3.0677096e-07 -2.1802139e-07 -6.4091718e-07 -6.1374318e-08 -0.0065662914 0 19839300 -0.0065662925 -0.0065662925 -3.0319985e-07 -2.1537084e-07 -6.3263821e-07 -6.1590506e-08 -0.0065662925 0 19839400 -0.0065662936 -0.0065662936 -2.9970336e-07 -2.1277417e-07 -6.2452946e-07 -6.1806435e-08 -0.0065662936 0 19839500 -0.0065662947 -0.0065662947 -2.9627936e-07 -2.1023e-07 -6.1658673e-07 -6.2021355e-08 -0.0065662947 0 19839600 -0.0065662957 -0.0065662957 -2.9292586e-07 -2.0773702e-07 -6.0880594e-07 -6.2234614e-08 -0.0065662957 0 19839700 -0.0065662968 -0.0065662968 -2.8964087e-07 -2.0529391e-07 -6.0118309e-07 -6.2445614e-08 -0.0065662968 0 19839800 -0.0065662978 -0.0065662978 -2.864225e-07 -2.0289941e-07 -5.937143e-07 -6.2653792e-08 -0.0065662978 0 19839900 -0.0065662989 -0.0065662989 -2.8326892e-07 -2.0055231e-07 -5.863958e-07 -6.2858637e-08 -0.0065662989 0 19840000 -0.0065662999 -0.0065662999 -2.8017836e-07 -1.9825143e-07 -5.7922393e-07 -6.3059716e-08 -0.0065662999 0 19840100 -0.0065663009 -0.0065663009 -2.7714909e-07 -1.9599558e-07 -5.7219509e-07 -6.3256608e-08 -0.0065663009 0 19840200 -0.0065663019 -0.0065663019 -2.7417949e-07 -1.9378368e-07 -5.6530582e-07 -6.3448963e-08 -0.0065663019 0 19840300 -0.0065663029 -0.0065663029 -2.7126793e-07 -1.9161462e-07 -5.5855272e-07 -6.363645e-08 -0.0065663029 0 19840400 -0.0065663039 -0.0065663039 -2.6841287e-07 -1.8948735e-07 -5.5193249e-07 -6.381878e-08 -0.0065663039 0 19840500 -0.0065663049 -0.0065663049 -2.6561282e-07 -1.8740084e-07 -5.4544194e-07 -6.3995688e-08 -0.0065663049 0 19840600 -0.0065663059 -0.0065663059 -2.6286632e-07 -1.8535408e-07 -5.3907792e-07 -6.4166962e-08 -0.0065663059 0 19840700 -0.0065663068 -0.0065663068 -2.6017196e-07 -1.8334611e-07 -5.3283739e-07 -6.4332395e-08 -0.0065663068 0 19840800 -0.0065663078 -0.0065663078 -2.5752841e-07 -1.81376e-07 -5.2671741e-07 -6.4491827e-08 -0.0065663078 0 19840900 -0.0065663087 -0.0065663087 -2.5493433e-07 -1.794428e-07 -5.2071509e-07 -6.4645108e-08 -0.0065663087 0 19841000 -0.0065663097 -0.0065663097 -2.5238846e-07 -1.7754565e-07 -5.1482761e-07 -6.4792129e-08 -0.0065663097 0 19841100 -0.0065663106 -0.0065663106 -2.4988956e-07 -1.7568366e-07 -5.0905224e-07 -6.493278e-08 -0.0065663106 0 19841200 -0.0065663115 -0.0065663115 -2.4743644e-07 -1.73856e-07 -5.0338633e-07 -6.5066987e-08 -0.0065663115 0 19841259 -0.0065663121 -0.0065663121 -2.460101e-07 -1.7279345e-07 -5.0009373e-07 -6.5143125e-08 -0.0065663121 0 Loop time of 44.0334 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656610692736 -0.00656631206396 -0.00656631207314 Force two-norm initial, final = 2.8912e-05 3.02957e-06 Force max component initial, final = 2.4929e-05 6.98565e-07 Final line search alpha, max atom move = 1 6.98565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.748 | 39.748 | 39.748 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8609 | 0.8609 | 0.8609 | 0.0 | 1.96 Output | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.09 Modify | 0.051546 | 0.051546 | 0.051546 | 0.0 | 0.12 Other | | 3.333 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19841259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19841259 -0.006567851 -0.006567851 -0.002003253 0.0035654529 -0.0030525262 -0.0065226857 -0.006567851 0 19841300 -0.0065678555 -0.0065678555 -6.4085999e-06 0.00039504231 -0.00020625376 -0.00020801435 -0.0065678555 0 19841400 -0.0065678588 -0.0065678588 -8.2343299e-07 1.2457053e-06 -3.2302213e-06 -4.8578291e-07 -0.0065678588 0 19841500 -0.006567862 -0.006567862 -8.0264636e-07 3.5081399e-07 -2.4065986e-06 -3.5215449e-07 -0.006567862 0 19841600 -0.0065678651 -0.0065678651 -7.827902e-07 3.4220146e-07 -2.3549593e-06 -3.356128e-07 -0.0065678651 0 19841700 -0.0065678681 -0.0065678681 -7.6369355e-07 3.3600281e-07 -2.3068303e-06 -3.2025315e-07 -0.0065678681 0 19841800 -0.0065678711 -0.0065678711 -7.4532063e-07 3.2988838e-07 -2.2599472e-06 -3.059031e-07 -0.0065678711 0 19841900 -0.0065678739 -0.0065678739 -7.2763781e-07 3.2385444e-07 -2.2142689e-06 -2.9249901e-07 -0.0065678739 0 19842000 -0.0065678767 -0.0065678767 -7.1061326e-07 3.1790328e-07 -2.1697617e-06 -2.7998138e-07 -0.0065678767 0 19842100 -0.0065678794 -0.0065678794 -6.9421677e-07 3.1203688e-07 -2.1263929e-06 -2.6829432e-07 -0.0065678794 0 19842200 -0.006567882 -0.006567882 -6.784197e-07 3.062569e-07 -2.0841307e-06 -2.5738533e-07 -0.006567882 0 19842300 -0.0065678846 -0.0065678846 -6.6319491e-07 3.0056474e-07 -2.0429443e-06 -2.4720516e-07 -0.0065678846 0 19842400 -0.0065678871 -0.0065678871 -6.4851664e-07 2.9496152e-07 -2.0028039e-06 -2.3770757e-07 -0.0065678871 0 19842500 -0.0065678895 -0.0065678895 -6.3436045e-07 2.8944814e-07 -1.9636803e-06 -2.2884914e-07 -0.0065678895 0 19842600 -0.0065678919 -0.0065678919 -6.2070312e-07 2.8402528e-07 -1.9255455e-06 -2.2058911e-07 -0.0065678919 0 19842700 -0.0065678942 -0.0065678942 -6.0752269e-07 2.786934e-07 -1.8883722e-06 -2.1288927e-07 -0.0065678942 0 19842800 -0.0065678965 -0.0065678965 -5.9479822e-07 2.7345282e-07 -1.8521338e-06 -2.057137e-07 -0.0065678965 0 19842900 -0.0065678987 -0.0065678987 -5.8250985e-07 2.6830363e-07 -1.8168045e-06 -1.9902869e-07 -0.0065678987 0 19843000 -0.0065679009 -0.0065679009 -5.7063874e-07 2.6324579e-07 -1.7823593e-06 -1.9280266e-07 -0.0065679009 0 19843100 -0.006567903 -0.006567903 -5.5916695e-07 2.5827915e-07 -1.7487741e-06 -1.8700593e-07 -0.006567903 0 19843200 -0.0065679051 -0.0065679051 -5.4807746e-07 2.5340339e-07 -1.7160251e-06 -1.8161065e-07 -0.0065679051 0 19843300 -0.0065679072 -0.0065679072 -5.3735407e-07 2.4861808e-07 -1.6840896e-06 -1.7659072e-07 -0.0065679072 0 19843400 -0.0065679092 -0.0065679092 -5.2698139e-07 2.4392268e-07 -1.6529452e-06 -1.7192162e-07 -0.0065679092 0 19843500 -0.0065679111 -0.0065679111 -5.1694475e-07 2.393166e-07 -1.6225705e-06 -1.6758038e-07 -0.0065679111 0 19843600 -0.006567913 -0.006567913 -5.0723024e-07 2.3479909e-07 -1.5929444e-06 -1.6354542e-07 -0.006567913 0 19843700 -0.0065679149 -0.0065679149 -4.9782458e-07 2.3036935e-07 -1.5640465e-06 -1.5979655e-07 -0.0065679149 0 19843800 -0.0065679168 -0.0065679168 -4.8871514e-07 2.2602654e-07 -1.5358572e-06 -1.5631476e-07 -0.0065679168 0 19843900 -0.0065679186 -0.0065679186 -4.7988991e-07 2.2176971e-07 -1.5083571e-06 -1.530823e-07 -0.0065679186 0 19844000 -0.0065679204 -0.0065679204 -4.7133743e-07 2.1759789e-07 -1.4815277e-06 -1.5008249e-07 -0.0065679204 0 19844100 -0.0065679221 -0.0065679221 -4.6304679e-07 2.1351003e-07 -1.4553507e-06 -1.4729967e-07 -0.0065679221 0 19844200 -0.0065679239 -0.0065679239 -4.550076e-07 2.0950506e-07 -1.4298086e-06 -1.4471921e-07 -0.0065679239 0 19844300 -0.0065679256 -0.0065679256 -4.4720995e-07 2.0558184e-07 -1.4048843e-06 -1.4232739e-07 -0.0065679256 0 19844400 -0.0065679272 -0.0065679272 -4.3964437e-07 2.0173924e-07 -1.3805611e-06 -1.4011129e-07 -0.0065679272 0 19844500 -0.0065679289 -0.0065679289 -4.3230186e-07 1.9797608e-07 -1.3568228e-06 -1.3805888e-07 -0.0065679289 0 19844600 -0.0065679305 -0.0065679305 -4.2517383e-07 1.9429113e-07 -1.3336538e-06 -1.3615885e-07 -0.0065679305 0 19844700 -0.0065679321 -0.0065679321 -4.1825206e-07 1.9068319e-07 -1.3110387e-06 -1.3440063e-07 -0.0065679321 0 19844800 -0.0065679336 -0.0065679336 -4.1152872e-07 1.87151e-07 -1.2889629e-06 -1.3277427e-07 -0.0065679336 0 19844900 -0.0065679352 -0.0065679352 -4.0499632e-07 1.8369333e-07 -1.2674118e-06 -1.312705e-07 -0.0065679352 0 19845000 -0.0065679367 -0.0065679367 -3.9864775e-07 1.8030888e-07 -1.2463715e-06 -1.2988066e-07 -0.0065679367 0 19845100 -0.0065679382 -0.0065679382 -3.9247614e-07 1.7699639e-07 -1.2258283e-06 -1.2859655e-07 -0.0065679382 0 19845200 -0.0065679397 -0.0065679397 -3.86475e-07 1.7375459e-07 -1.205769e-06 -1.2741061e-07 -0.0065679397 0 19845300 -0.0065679412 -0.0065679412 -3.8063808e-07 1.705822e-07 -1.1861808e-06 -1.2631566e-07 -0.0065679412 0 19845400 -0.0065679426 -0.0065679426 -3.7495943e-07 1.6747794e-07 -1.1670511e-06 -1.2530508e-07 -0.0065679426 0 19845500 -0.006567944 -0.006567944 -3.6943334e-07 1.6444052e-07 -1.1483679e-06 -1.2437261e-07 -0.006567944 0 19845600 -0.0065679454 -0.0065679454 -3.6405435e-07 1.6146869e-07 -1.1301193e-06 -1.2351242e-07 -0.0065679454 0 19845700 -0.0065679468 -0.0065679468 -3.5881725e-07 1.5856116e-07 -1.1122938e-06 -1.2271907e-07 -0.0065679468 0 19845800 -0.0065679482 -0.0065679482 -3.5371703e-07 1.5571669e-07 -1.0948803e-06 -1.2198744e-07 -0.0065679482 0 19845900 -0.0065679495 -0.0065679495 -3.4874891e-07 1.5293402e-07 -1.077868e-06 -1.213128e-07 -0.0065679495 0 19846000 -0.0065679508 -0.0065679508 -3.4390831e-07 1.5021192e-07 -1.0612462e-06 -1.2069068e-07 -0.0065679508 0 19846100 -0.0065679522 -0.0065679522 -3.3919084e-07 1.4754915e-07 -1.0450047e-06 -1.2011694e-07 -0.0065679522 0 19846200 -0.0065679535 -0.0065679535 -3.3459228e-07 1.4494449e-07 -1.0291337e-06 -1.1958769e-07 -0.0065679535 0 19846300 -0.0065679547 -0.0065679547 -3.3010862e-07 1.4239675e-07 -1.0136233e-06 -1.1909934e-07 -0.0065679547 0 19846400 -0.006567956 -0.006567956 -3.2573596e-07 1.3990472e-07 -9.9846412e-07 -1.1864849e-07 -0.006567956 0 19846500 -0.0065679573 -0.0065679573 -3.2147061e-07 1.3746724e-07 -9.8364708e-07 -1.1823199e-07 -0.0065679573 0 19846600 -0.0065679585 -0.0065679585 -3.1730901e-07 1.3508316e-07 -9.6916324e-07 -1.1784694e-07 -0.0065679585 0 19846700 -0.0065679597 -0.0065679597 -3.1324772e-07 1.3275133e-07 -9.5500393e-07 -1.1749057e-07 -0.0065679597 0 19846800 -0.006567961 -0.006567961 -3.092835e-07 1.304706e-07 -9.4116074e-07 -1.1716037e-07 -0.006567961 0 19846900 -0.0065679622 -0.0065679622 -3.0541318e-07 1.2823988e-07 -9.2762547e-07 -1.1685395e-07 -0.0065679622 0 19847000 -0.0065679634 -0.0065679634 -3.0163373e-07 1.2605808e-07 -9.1439017e-07 -1.1656911e-07 -0.0065679634 0 19847100 -0.0065679645 -0.0065679645 -2.9794225e-07 1.2392412e-07 -9.0144709e-07 -1.1630378e-07 -0.0065679645 0 19847200 -0.0065679657 -0.0065679657 -2.9433595e-07 1.2183694e-07 -8.887887e-07 -1.160561e-07 -0.0065679657 0 19847300 -0.0065679669 -0.0065679669 -2.9081215e-07 1.197955e-07 -8.7640767e-07 -1.1582427e-07 -0.0065679669 0 19847400 -0.006567968 -0.006567968 -2.8736826e-07 1.1779877e-07 -8.6429689e-07 -1.1560666e-07 -0.006567968 0 19847500 -0.0065679691 -0.0065679691 -2.8400181e-07 1.1584576e-07 -8.5244944e-07 -1.1540175e-07 -0.0065679691 0 19847600 -0.0065679703 -0.0065679703 -2.807104e-07 1.1393548e-07 -8.4085856e-07 -1.1520811e-07 -0.0065679703 0 19847700 -0.0065679714 -0.0065679714 -2.7749174e-07 1.1206696e-07 -8.2951772e-07 -1.1502444e-07 -0.0065679714 0 19847800 -0.0065679725 -0.0065679725 -2.7434361e-07 1.1023925e-07 -8.1842054e-07 -1.1484954e-07 -0.0065679725 0 19847900 -0.0065679736 -0.0065679736 -2.712639e-07 1.0845142e-07 -8.0756082e-07 -1.1468229e-07 -0.0065679736 0 19848000 -0.0065679747 -0.0065679747 -2.6825054e-07 1.0670255e-07 -7.9693253e-07 -1.1452163e-07 -0.0065679747 0 19848100 -0.0065679757 -0.0065679757 -2.6530157e-07 1.0499177e-07 -7.8652981e-07 -1.1436666e-07 -0.0065679757 0 19848200 -0.0065679768 -0.0065679768 -2.6241508e-07 1.0331817e-07 -7.7634695e-07 -1.1421645e-07 -0.0065679768 0 19848300 -0.0065679778 -0.0065679778 -2.5958923e-07 1.0168092e-07 -7.6637841e-07 -1.140702e-07 -0.0065679778 0 19848400 -0.0065679789 -0.0065679789 -2.5682227e-07 1.0007916e-07 -7.5661878e-07 -1.1392718e-07 -0.0065679789 0 19848500 -0.0065679799 -0.0065679799 -2.5411249e-07 9.8512069e-08 -7.4706282e-07 -1.1378671e-07 -0.0065679799 0 19848600 -0.006567981 -0.006567981 -2.5145824e-07 9.6978841e-08 -7.3770541e-07 -1.1364814e-07 -0.006567981 0 19848700 -0.006567982 -0.006567982 -2.4885794e-07 9.5478692e-08 -7.2854159e-07 -1.1351091e-07 -0.006567982 0 19848800 -0.006567983 -0.006567983 -2.4631006e-07 9.401084e-08 -7.1956651e-07 -1.1337449e-07 -0.006567983 0 19848900 -0.006567984 -0.006567984 -2.4381312e-07 9.2574535e-08 -7.1077549e-07 -1.1323842e-07 -0.006567984 0 19849000 -0.006567985 -0.006567985 -2.413657e-07 9.1169049e-08 -7.0216392e-07 -1.1310223e-07 -0.006567985 0 19849100 -0.006567986 -0.006567986 -2.3896643e-07 8.9793636e-08 -6.9372738e-07 -1.1296555e-07 -0.006567986 0 19849200 -0.006567987 -0.006567987 -2.3661397e-07 8.8447604e-08 -6.8546149e-07 -1.1282802e-07 -0.006567987 0 19849300 -0.0065679879 -0.0065679879 -2.3430705e-07 8.7130257e-08 -6.7736209e-07 -1.126893e-07 -0.0065679879 0 19849400 -0.0065679889 -0.0065679889 -2.3204441e-07 8.5840923e-08 -6.6942503e-07 -1.1254912e-07 -0.0065679889 0 19849500 -0.0065679898 -0.0065679898 -2.2982487e-07 8.4578937e-08 -6.6164634e-07 -1.1240721e-07 -0.0065679898 0 19849600 -0.0065679908 -0.0065679908 -2.2764726e-07 8.3343664e-08 -6.5402213e-07 -1.1226333e-07 -0.0065679908 0 19849700 -0.0065679917 -0.0065679917 -2.2551048e-07 8.2134457e-08 -6.4654861e-07 -1.1211728e-07 -0.0065679917 0 19849800 -0.0065679927 -0.0065679927 -2.2341342e-07 8.0950713e-08 -6.3922211e-07 -1.1196887e-07 -0.0065679927 0 19849900 -0.0065679936 -0.0065679936 -2.2135505e-07 7.9791823e-08 -6.3203904e-07 -1.1181794e-07 -0.0065679936 0 19850000 -0.0065679945 -0.0065679945 -2.1933436e-07 7.865721e-08 -6.2499592e-07 -1.1166437e-07 -0.0065679945 0 19850100 -0.0065679954 -0.0065679954 -2.1735036e-07 7.7546286e-08 -6.1808936e-07 -1.11508e-07 -0.0065679954 0 19850200 -0.0065679963 -0.0065679963 -2.154021e-07 7.6458502e-08 -6.1131605e-07 -1.1134876e-07 -0.0065679963 0 19850300 -0.0065679972 -0.0065679972 -2.1348867e-07 7.5393298e-08 -6.0467277e-07 -1.1118654e-07 -0.0065679972 0 19850400 -0.0065679981 -0.0065679981 -2.1160917e-07 7.435017e-08 -5.981564e-07 -1.1102129e-07 -0.0065679981 0 19850500 -0.006567999 -0.006567999 -2.0976276e-07 7.3328552e-08 -5.917639e-07 -1.1085293e-07 -0.006567999 0 19850600 -0.0065679999 -0.0065679999 -2.0794859e-07 7.2327958e-08 -5.8549229e-07 -1.1068144e-07 -0.0065679999 0 19850700 -0.0065680008 -0.0065680008 -2.0616585e-07 7.13479e-08 -5.7933868e-07 -1.1050677e-07 -0.0065680008 0 19850800 -0.0065680017 -0.0065680017 -2.0441377e-07 7.0387882e-08 -5.7330029e-07 -1.103289e-07 -0.0065680017 0 19850900 -0.0065680025 -0.0065680025 -2.0269157e-07 6.9447425e-08 -5.6737434e-07 -1.101478e-07 -0.0065680025 0 19851000 -0.0065680034 -0.0065680034 -2.0099854e-07 6.8526077e-08 -5.615582e-07 -1.0996351e-07 -0.0065680034 0 19851100 -0.0065680042 -0.0065680042 -1.9933396e-07 6.7623386e-08 -5.5584926e-07 -1.0977599e-07 -0.0065680042 0 19851200 -0.0065680051 -0.0065680051 -1.9769713e-07 6.6738907e-08 -5.50245e-07 -1.0958529e-07 -0.0065680051 0 19851259 -0.0065680056 -0.0065680056 -1.9674414e-07 6.6225447e-08 -5.4698659e-07 -1.0947127e-07 -0.0065680056 0 Loop time of 44.0135 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656785104979 -0.00656800558918 -0.00656800559761 Force two-norm initial, final = 2.19922e-05 2.90384e-06 Force max component initial, final = 1.72189e-05 6.32104e-07 Final line search alpha, max atom move = 1 6.32104e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.75 | 39.75 | 39.75 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90204 | 0.90204 | 0.90204 | 0.0 | 2.05 Output | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.10 Modify | 0.051529 | 0.051529 | 0.051529 | 0.0 | 0.12 Other | | 3.266 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19851259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19851259 -0.006568503 -0.006568503 -0.00060395481 0.003133679 -0.0028151871 -0.0021303563 -0.006568503 0 19851300 -0.0065685048 -0.0065685048 -2.1166315e-06 0.00030126311 -0.00023385971 -7.375329e-05 -0.0065685048 0 19851400 -0.0065685061 -0.0065685061 -3.3495847e-07 1.2893655e-06 -2.1338184e-06 -1.6042252e-07 -0.0065685061 0 19851500 -0.0065685073 -0.0065685073 -3.2925714e-07 5.1990067e-07 -1.405507e-06 -1.0216509e-07 -0.0065685073 0 19851600 -0.0065685086 -0.0065685086 -3.2395275e-07 5.0823953e-07 -1.3786606e-06 -1.0143722e-07 -0.0065685086 0 19851700 -0.0065685098 -0.0065685098 -3.1880977e-07 4.9885049e-07 -1.3543934e-06 -1.0088639e-07 -0.0065685098 0 19851800 -0.006568511 -0.006568511 -3.1382116e-07 4.8969292e-07 -1.3307403e-06 -1.0041608e-07 -0.006568511 0 19851900 -0.0065685121 -0.0065685121 -3.0898077e-07 4.8075574e-07 -1.307679e-06 -1.0001909e-07 -0.0065685121 0 19852000 -0.0065685133 -0.0065685133 -3.0428276e-07 4.7203353e-07 -1.2851928e-06 -9.9688973e-08 -0.0065685133 0 19852100 -0.0065685144 -0.0065685144 -2.9972156e-07 4.6352099e-07 -1.2632659e-06 -9.9419711e-08 -0.0065685144 0 19852200 -0.0065685156 -0.0065685156 -2.9529182e-07 4.5521296e-07 -1.2418827e-06 -9.9205709e-08 -0.0065685156 0 19852300 -0.0065685167 -0.0065685167 -2.909885e-07 4.4710434e-07 -1.2210281e-06 -9.9041791e-08 -0.0065685167 0 19852400 -0.0065685178 -0.0065685178 -2.8680676e-07 4.391902e-07 -1.2006873e-06 -9.8923137e-08 -0.0065685178 0 19852500 -0.0065685189 -0.0065685189 -2.8274198e-07 4.3146565e-07 -1.1808463e-06 -9.8845284e-08 -0.0065685189 0 19852600 -0.00656852 -0.00656852 -2.7878976e-07 4.2392598e-07 -1.1614912e-06 -9.8804091e-08 -0.00656852 0 19852700 -0.006568521 -0.006568521 -2.7494589e-07 4.1656652e-07 -1.1426085e-06 -9.8795718e-08 -0.006568521 0 19852800 -0.0065685221 -0.0065685221 -2.7120636e-07 4.0938275e-07 -1.1241852e-06 -9.8816616e-08 -0.0065685221 0 19852900 -0.0065685231 -0.0065685231 -2.6756735e-07 4.0237023e-07 -1.1062088e-06 -9.8863494e-08 -0.0065685231 0 19853000 -0.0065685241 -0.0065685241 -2.6402516e-07 3.9552464e-07 -1.0886668e-06 -9.8933304e-08 -0.0065685241 0 19853100 -0.0065685252 -0.0065685252 -2.6057631e-07 3.8884176e-07 -1.0715474e-06 -9.902325e-08 -0.0065685252 0 19853200 -0.0065685262 -0.0065685262 -2.5721745e-07 3.8231744e-07 -1.0548391e-06 -9.9130729e-08 -0.0065685262 0 19853300 -0.0065685272 -0.0065685272 -2.5394536e-07 3.7594767e-07 -1.0385304e-06 -9.9253334e-08 -0.0065685272 0 19853400 -0.0065685282 -0.0065685282 -2.5075698e-07 3.697285e-07 -1.0226106e-06 -9.9388871e-08 -0.0065685282 0 19853500 -0.0065685291 -0.0065685291 -2.4764938e-07 3.6365611e-07 -1.007069e-06 -9.95353e-08 -0.0065685291 0 19853600 -0.0065685301 -0.0065685301 -2.4461975e-07 3.5772672e-07 -9.9189522e-07 -9.9690743e-08 -0.0065685301 0 19853700 -0.0065685311 -0.0065685311 -2.416654e-07 3.519367e-07 -9.7707939e-07 -9.9853523e-08 -0.0065685311 0 19853800 -0.006568532 -0.006568532 -2.3878375e-07 3.4628249e-07 -9.6261171e-07 -1.0002202e-07 -0.006568532 0 19853900 -0.006568533 -0.006568533 -2.3597233e-07 3.4076058e-07 -9.4848277e-07 -1.0019479e-07 -0.006568533 0 19854000 -0.0065685339 -0.0065685339 -2.3322876e-07 3.3536761e-07 -9.3468337e-07 -1.0037053e-07 -0.0065685339 0 19854100 -0.0065685348 -0.0065685348 -2.3055079e-07 3.3010026e-07 -9.2120461e-07 -1.0054801e-07 -0.0065685348 0 19854200 -0.0065685358 -0.0065685358 -2.2793623e-07 3.249553e-07 -9.0803784e-07 -1.0072615e-07 -0.0065685358 0 19854300 -0.0065685367 -0.0065685367 -2.25383e-07 3.199296e-07 -8.9517466e-07 -1.0090393e-07 -0.0065685367 0 19854400 -0.0065685376 -0.0065685376 -2.2288908e-07 3.1502008e-07 -8.8260689e-07 -1.0108044e-07 -0.0065685376 0 19854500 -0.0065685385 -0.0065685385 -2.2045257e-07 3.1022376e-07 -8.7032661e-07 -1.0125485e-07 -0.0065685385 0 19854600 -0.0065685394 -0.0065685394 -2.180716e-07 3.0553773e-07 -8.5832611e-07 -1.0142642e-07 -0.0065685394 0 19854700 -0.0065685403 -0.0065685403 -2.157444e-07 3.0095916e-07 -8.465979e-07 -1.0159446e-07 -0.0065685403 0 19854800 -0.0065685411 -0.0065685411 -2.1346928e-07 2.9648527e-07 -8.3513472e-07 -1.0175838e-07 -0.0065685411 0 19854900 -0.006568542 -0.006568542 -2.1124459e-07 2.9211337e-07 -8.2392949e-07 -1.0191764e-07 -0.006568542 0 19855000 -0.0065685429 -0.0065685429 -2.0906875e-07 2.8784085e-07 -8.1297535e-07 -1.0207174e-07 -0.0065685429 0 19855100 -0.0065685437 -0.0065685437 -2.0694025e-07 2.8366514e-07 -8.0226563e-07 -1.0222025e-07 -0.0065685437 0 19855200 -0.0065685446 -0.0065685446 -2.0485763e-07 2.7958376e-07 -7.9179385e-07 -1.023628e-07 -0.0065685446 0 19855300 -0.0065685454 -0.0065685454 -2.0281949e-07 2.7559429e-07 -7.8155371e-07 -1.0249906e-07 -0.0065685454 0 19855400 -0.0065685463 -0.0065685463 -2.0082449e-07 2.7169435e-07 -7.7153911e-07 -1.0262873e-07 -0.0065685463 0 19855500 -0.0065685471 -0.0065685471 -1.9887132e-07 2.6788167e-07 -7.6174407e-07 -1.0275155e-07 -0.0065685471 0 19855600 -0.0065685479 -0.0065685479 -1.9695874e-07 2.6415397e-07 -7.5216286e-07 -1.0286734e-07 -0.0065685479 0 19855700 -0.0065685488 -0.0065685488 -1.9508554e-07 2.605091e-07 -7.4278982e-07 -1.0297589e-07 -0.0065685488 0 19855800 -0.0065685496 -0.0065685496 -1.9325055e-07 2.5694493e-07 -7.3361954e-07 -1.0307704e-07 -0.0065685496 0 19855900 -0.0065685504 -0.0065685504 -1.9145267e-07 2.5345938e-07 -7.2464668e-07 -1.0317071e-07 -0.0065685504 0 19856000 -0.0065685512 -0.0065685512 -1.8969082e-07 2.5005046e-07 -7.1586612e-07 -1.0325679e-07 -0.0065685512 0 19856100 -0.006568552 -0.006568552 -1.8796394e-07 2.4671619e-07 -7.0727283e-07 -1.0333519e-07 -0.006568552 0 19856200 -0.0065685528 -0.0065685528 -1.8627106e-07 2.4345467e-07 -6.9886196e-07 -1.0340588e-07 -0.0065685528 0 19856300 -0.0065685536 -0.0065685536 -1.8461119e-07 2.4026404e-07 -6.9062878e-07 -1.0346884e-07 -0.0065685536 0 19856400 -0.0065685544 -0.0065685544 -1.8298341e-07 2.3714249e-07 -6.8256868e-07 -1.0352405e-07 -0.0065685544 0 19856500 -0.0065685551 -0.0065685551 -1.8138682e-07 2.3408827e-07 -6.7467721e-07 -1.0357151e-07 -0.0065685551 0 19856600 -0.0065685559 -0.0065685559 -1.7982054e-07 2.3109966e-07 -6.6695002e-07 -1.0361126e-07 -0.0065685559 0 19856700 -0.0065685567 -0.0065685567 -1.7828375e-07 2.2817499e-07 -6.593829e-07 -1.0364334e-07 -0.0065685567 0 19856800 -0.0065685574 -0.0065685574 -1.7677563e-07 2.2531264e-07 -6.5197173e-07 -1.0366778e-07 -0.0065685574 0 19856900 -0.0065685582 -0.0065685582 -1.752954e-07 2.2251101e-07 -6.4471254e-07 -1.0368466e-07 -0.0065685582 0 19857000 -0.006568559 -0.006568559 -1.7384229e-07 2.197686e-07 -6.3760143e-07 -1.0369405e-07 -0.006568559 0 19857100 -0.0065685597 -0.0065685597 -1.7241559e-07 2.1708389e-07 -6.3063466e-07 -1.0369602e-07 -0.0065685597 0 19857200 -0.0065685605 -0.0065685605 -1.710146e-07 2.1445543e-07 -6.2380855e-07 -1.0369068e-07 -0.0065685605 0 19857300 -0.0065685612 -0.0065685612 -1.6963861e-07 2.1188179e-07 -6.1711952e-07 -1.036781e-07 -0.0065685612 0 19857400 -0.0065685619 -0.0065685619 -1.6828698e-07 2.093616e-07 -6.1056415e-07 -1.036584e-07 -0.0065685619 0 19857500 -0.0065685627 -0.0065685627 -1.6695908e-07 2.0689352e-07 -6.0413905e-07 -1.036317e-07 -0.0065685627 0 19857600 -0.0065685634 -0.0065685634 -1.6565428e-07 2.0447622e-07 -5.9784094e-07 -1.0359811e-07 -0.0065685634 0 19857700 -0.0065685641 -0.0065685641 -1.6437197e-07 2.0210846e-07 -5.9166664e-07 -1.0355773e-07 -0.0065685641 0 19857800 -0.0065685648 -0.0065685648 -1.6311159e-07 1.9978899e-07 -5.8561306e-07 -1.0351071e-07 -0.0065685648 0 19857900 -0.0065685656 -0.0065685656 -1.6187258e-07 1.9751659e-07 -5.7967718e-07 -1.0345715e-07 -0.0065685656 0 19858000 -0.0065685663 -0.0065685663 -1.606544e-07 1.952901e-07 -5.738561e-07 -1.033972e-07 -0.0065685663 0 19858100 -0.006568567 -0.006568567 -1.5945651e-07 1.9310838e-07 -5.6814693e-07 -1.0333098e-07 -0.006568567 0 19858200 -0.0065685677 -0.0065685677 -1.5827842e-07 1.9097031e-07 -5.6254693e-07 -1.0325864e-07 -0.0065685677 0 19858300 -0.0065685684 -0.0065685684 -1.5711963e-07 1.8887483e-07 -5.5705342e-07 -1.0318029e-07 -0.0065685684 0 19858400 -0.0065685691 -0.0065685691 -1.5597967e-07 1.8682086e-07 -5.5166375e-07 -1.030961e-07 -0.0065685691 0 19858500 -0.0065685698 -0.0065685698 -1.5485806e-07 1.8480738e-07 -5.463754e-07 -1.0300617e-07 -0.0065685698 0 19858600 -0.0065685705 -0.0065685705 -1.5375437e-07 1.8283342e-07 -5.4118588e-07 -1.0291065e-07 -0.0065685705 0 19858700 -0.0065685712 -0.0065685712 -1.5266816e-07 1.8089798e-07 -5.3609276e-07 -1.028097e-07 -0.0065685712 0 19858800 -0.0065685719 -0.0065685719 -1.5159902e-07 1.7900012e-07 -5.3109373e-07 -1.0270344e-07 -0.0065685719 0 19858900 -0.0065685725 -0.0065685725 -1.5054652e-07 1.7713894e-07 -5.2618651e-07 -1.02592e-07 -0.0065685725 0 19859000 -0.0065685732 -0.0065685732 -1.4951028e-07 1.7531353e-07 -5.2136885e-07 -1.0247552e-07 -0.0065685732 0 19859100 -0.0065685739 -0.0065685739 -1.4848991e-07 1.7352302e-07 -5.166386e-07 -1.0235414e-07 -0.0065685739 0 19859200 -0.0065685746 -0.0065685746 -1.4748504e-07 1.7176657e-07 -5.1199368e-07 -1.02228e-07 -0.0065685746 0 19859300 -0.0065685752 -0.0065685752 -1.4649531e-07 1.7004334e-07 -5.0743205e-07 -1.0209722e-07 -0.0065685752 0 19859400 -0.0065685759 -0.0065685759 -1.4552036e-07 1.6835255e-07 -5.0295169e-07 -1.0196194e-07 -0.0065685759 0 19859500 -0.0065685765 -0.0065685765 -1.4455986e-07 1.6669339e-07 -4.9855069e-07 -1.0182229e-07 -0.0065685765 0 19859600 -0.0065685772 -0.0065685772 -1.4361348e-07 1.6506512e-07 -4.9422717e-07 -1.0167839e-07 -0.0065685772 0 19859700 -0.0065685779 -0.0065685779 -1.426809e-07 1.6346698e-07 -4.8997929e-07 -1.0153038e-07 -0.0065685779 0 19859800 -0.0065685785 -0.0065685785 -1.4176179e-07 1.6189828e-07 -4.8580527e-07 -1.013784e-07 -0.0065685785 0 19859900 -0.0065685791 -0.0065685791 -1.4085586e-07 1.6035831e-07 -4.8170336e-07 -1.0122253e-07 -0.0065685791 0 19860000 -0.0065685798 -0.0065685798 -1.3996283e-07 1.5884636e-07 -4.776719e-07 -1.0106295e-07 -0.0065685798 0 19860100 -0.0065685804 -0.0065685804 -1.390824e-07 1.5736178e-07 -4.7370923e-07 -1.0089974e-07 -0.0065685804 0 19860200 -0.0065685811 -0.0065685811 -1.3821427e-07 1.5590394e-07 -4.6981374e-07 -1.0073302e-07 -0.0065685811 0 19860300 -0.0065685817 -0.0065685817 -1.3735821e-07 1.5447218e-07 -4.6598389e-07 -1.0056292e-07 -0.0065685817 0 19860400 -0.0065685823 -0.0065685823 -1.3651393e-07 1.5306592e-07 -4.6221817e-07 -1.0038954e-07 -0.0065685823 0 19860500 -0.006568583 -0.006568583 -1.3568119e-07 1.5168453e-07 -4.5851508e-07 -1.0021301e-07 -0.006568583 0 19860600 -0.0065685836 -0.0065685836 -1.3485973e-07 1.5032744e-07 -4.548732e-07 -1.0003344e-07 -0.0065685836 0 19860700 -0.0065685842 -0.0065685842 -1.3404933e-07 1.4899408e-07 -4.5129114e-07 -9.9850926e-08 -0.0065685842 0 19860800 -0.0065685848 -0.0065685848 -1.3324972e-07 1.4768391e-07 -4.4776751e-07 -9.9665568e-08 -0.0065685848 0 19860900 -0.0065685855 -0.0065685855 -1.324607e-07 1.4639639e-07 -4.4430102e-07 -9.9477482e-08 -0.0065685855 0 19861000 -0.0065685861 -0.0065685861 -1.3168205e-07 1.4513098e-07 -4.4089036e-07 -9.9286766e-08 -0.0065685861 0 19861100 -0.0065685867 -0.0065685867 -1.3091353e-07 1.4388718e-07 -4.3753425e-07 -9.9093528e-08 -0.0065685867 0 19861200 -0.0065685873 -0.0065685873 -1.3015495e-07 1.4266451e-07 -4.342315e-07 -9.8897852e-08 -0.0065685873 0 19861259 -0.0065685876 -0.0065685876 -1.2971196e-07 1.4195284e-07 -4.3230742e-07 -9.8781308e-08 -0.0065685876 0 Loop time of 44.0577 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656850304093 -0.00656858763726 -0.00656858764332 Force two-norm initial, final = 1.2959e-05 2.46074e-06 Force max component initial, final = 8.27121e-06 4.79548e-07 Final line search alpha, max atom move = 1 4.79548e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.67 | 39.67 | 39.67 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2119 | 1.2119 | 1.2119 | 0.0 | 2.75 Output | 0.023744 | 0.023744 | 0.023744 | 0.0 | 0.05 Modify | 0.072003 | 0.072003 | 0.072003 | 0.0 | 0.16 Other | | 3.08 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19861259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19861259 -0.0065677475 -0.0065677475 0.0011541252 0.0023827003 -0.0023666737 0.0034463491 -0.0065677475 0 19861300 -0.006567749 -0.006567749 3.0470471e-06 0.00016187574 -0.00025107837 9.8343769e-05 -0.006567749 0 19861400 -0.0065677497 -0.0065677497 1.1741721e-08 5.5908636e-08 3.6303897e-07 -3.8372244e-07 -0.0065677497 0 19861500 -0.0065677504 -0.0065677504 1.0487872e-08 -4.6770658e-07 8.9597223e-07 -3.9680203e-07 -0.0065677504 0 19861600 -0.0065677511 -0.0065677511 9.0119577e-09 -4.5292091e-07 8.6492116e-07 -3.8496438e-07 -0.0065677511 0 19861700 -0.0065677518 -0.0065677518 7.5279403e-09 -4.3714692e-07 8.3340024e-07 -3.736695e-07 -0.0065677518 0 19861800 -0.0065677525 -0.0065677525 6.0402709e-09 -4.2187921e-07 8.028483e-07 -3.6284828e-07 -0.0065677525 0 19861900 -0.0065677531 -0.0065677531 4.5524359e-09 -4.071042e-07 7.7323869e-07 -3.5247719e-07 -0.0065677531 0 19862000 -0.0065677537 -0.0065677537 3.0675527e-09 -3.9280493e-07 7.4454175e-07 -3.4253416e-07 -0.0065677537 0 19862100 -0.0065677544 -0.0065677544 1.5884647e-09 -3.7896503e-07 7.1672879e-07 -3.3299836e-07 -0.0065677544 0 19862200 -0.006567755 -0.006567755 1.1773586e-10 -3.6556874e-07 6.8977201e-07 -3.2385006e-07 -0.006567755 0 19862300 -0.0065677556 -0.0065677556 -1.3423321e-09 -3.5260093e-07 6.6364456e-07 -3.1507062e-07 -0.0065677556 0 19862400 -0.0065677561 -0.0065677561 -2.7896717e-09 -3.4004699e-07 6.383204e-07 -3.0664242e-07 -0.0065677561 0 19862500 -0.0065677567 -0.0065677567 -4.2224402e-09 -3.2789289e-07 6.1377436e-07 -2.9854879e-07 -0.0065677567 0 19862600 -0.0065677573 -0.0065677573 -5.6389884e-09 -3.1612509e-07 5.8998206e-07 -2.9077394e-07 -0.0065677573 0 19862700 -0.0065677578 -0.0065677578 -7.0378474e-09 -3.0473056e-07 5.6691994e-07 -2.8330292e-07 -0.0065677578 0 19862800 -0.0065677584 -0.0065677584 -8.4177334e-09 -2.9369674e-07 5.4456512e-07 -2.7612158e-07 -0.0065677584 0 19862900 -0.0065677589 -0.0065677589 -9.7775184e-09 -2.8301155e-07 5.2289554e-07 -2.6921654e-07 -0.0065677589 0 19863000 -0.0065677594 -0.0065677594 -1.1116207e-08 -2.7266333e-07 5.018898e-07 -2.6257509e-07 -0.0065677594 0 19863100 -0.00656776 -0.00656776 -1.243295e-08 -2.6264086e-07 4.8152719e-07 -2.5618519e-07 -0.00656776 0 19863200 -0.0065677605 -0.0065677605 -1.3727018e-08 -2.5293329e-07 4.6178768e-07 -2.5003544e-07 -0.0065677605 0 19863300 -0.006567761 -0.006567761 -1.4997786e-08 -2.4353019e-07 4.4265186e-07 -2.4411503e-07 -0.006567761 0 19863400 -0.0065677615 -0.0065677615 -1.6244743e-08 -2.344215e-07 4.2410095e-07 -2.3841368e-07 -0.0065677615 0 19863500 -0.006567762 -0.006567762 -1.7467467e-08 -2.255975e-07 4.0611677e-07 -2.3292167e-07 -0.006567762 0 19863600 -0.0065677624 -0.0065677624 -1.8665629e-08 -2.1704884e-07 3.8868173e-07 -2.2762977e-07 -0.0065677624 0 19863700 -0.0065677629 -0.0065677629 -1.9838959e-08 -2.0876649e-07 3.7177878e-07 -2.2252917e-07 -0.0065677629 0 19863800 -0.0065677634 -0.0065677634 -2.0987299e-08 -2.0074175e-07 3.5539142e-07 -2.1761157e-07 -0.0065677634 0 19863900 -0.0065677639 -0.0065677639 -2.2110508e-08 -1.9296618e-07 3.395037e-07 -2.1286904e-07 -0.0065677639 0 19864000 -0.0065677643 -0.0065677643 -2.3208533e-08 -1.854317e-07 3.2410016e-07 -2.0829406e-07 -0.0065677643 0 19864100 -0.0065677648 -0.0065677648 -2.4281388e-08 -1.7813047e-07 3.091658e-07 -2.0387949e-07 -0.0065677648 0 19864200 -0.0065677653 -0.0065677653 -2.5329097e-08 -1.7105494e-07 2.9468616e-07 -1.9961851e-07 -0.0065677653 0 19864300 -0.0065677657 -0.0065677657 -2.6351765e-08 -1.6419782e-07 2.806472e-07 -1.9550467e-07 -0.0065677657 0 19864400 -0.0065677662 -0.0065677662 -2.7349515e-08 -1.5755205e-07 2.6703533e-07 -1.9153182e-07 -0.0065677662 0 19864500 -0.0065677666 -0.0065677666 -2.8322515e-08 -1.5111085e-07 2.5383738e-07 -1.8769408e-07 -0.0065677666 0 19864600 -0.006567767 -0.006567767 -2.9270977e-08 -1.4486765e-07 2.4104062e-07 -1.839859e-07 -0.006567767 0 19864700 -0.0065677675 -0.0065677675 -3.0195114e-08 -1.3881611e-07 2.2863273e-07 -1.8040196e-07 -0.0065677675 0 19864800 -0.0065677679 -0.0065677679 -3.1095182e-08 -1.3295009e-07 2.1660174e-07 -1.769372e-07 -0.0065677679 0 19864900 -0.0065677683 -0.0065677683 -3.1971472e-08 -1.2726371e-07 2.0493611e-07 -1.7358681e-07 -0.0065677683 0 19865000 -0.0065677688 -0.0065677688 -3.2824272e-08 -1.2175123e-07 1.9362462e-07 -1.703462e-07 -0.0065677688 0 19865100 -0.0065677692 -0.0065677692 -3.3653896e-08 -1.1640713e-07 1.8265642e-07 -1.6721097e-07 -0.0065677692 0 19865200 -0.0065677696 -0.0065677696 -3.446068e-08 -1.1122608e-07 1.72021e-07 -1.6417696e-07 -0.0065677696 0 19865300 -0.00656777 -0.00656777 -3.5244965e-08 -1.0620293e-07 1.617082e-07 -1.6124017e-07 -0.00656777 0 19865400 -0.0065677704 -0.0065677704 -3.6007112e-08 -1.0133269e-07 1.5170817e-07 -1.5839682e-07 -0.0065677704 0 19865500 -0.0065677708 -0.0065677708 -3.6747482e-08 -9.6610543e-08 1.4201135e-07 -1.5564325e-07 -0.0065677708 0 19865600 -0.0065677713 -0.0065677713 -3.7466453e-08 -9.2031843e-08 1.326085e-07 -1.5297602e-07 -0.0065677713 0 19865700 -0.0065677717 -0.0065677717 -3.8164406e-08 -8.7592084e-08 1.2349066e-07 -1.503918e-07 -0.0065677717 0 19865800 -0.0065677721 -0.0065677721 -3.8841727e-08 -8.3286932e-08 1.1464918e-07 -1.4788743e-07 -0.0065677721 0 19865900 -0.0065677725 -0.0065677725 -3.9498802e-08 -7.9112157e-08 1.0607564e-07 -1.4545989e-07 -0.0065677725 0 19866000 -0.0065677729 -0.0065677729 -4.0136032e-08 -7.5063713e-08 9.7761898e-08 -1.4310628e-07 -0.0065677729 0 19866100 -0.0065677733 -0.0065677733 -4.0753793e-08 -7.1137644e-08 8.9700097e-08 -1.4082383e-07 -0.0065677733 0 19866200 -0.0065677737 -0.0065677737 -4.1352509e-08 -6.7330181e-08 8.188258e-08 -1.3860992e-07 -0.0065677737 0 19866300 -0.006567774 -0.006567774 -4.1932556e-08 -6.3637619e-08 7.4301953e-08 -1.36462e-07 -0.006567774 0 19866400 -0.0065677744 -0.0065677744 -4.2494336e-08 -6.0056405e-08 6.6951054e-08 -1.3437766e-07 -0.0065677744 0 19866500 -0.0065677748 -0.0065677748 -4.3038236e-08 -5.6583099e-08 5.9822948e-08 -1.3235456e-07 -0.0065677748 0 19866600 -0.0065677752 -0.0065677752 -4.3564659e-08 -5.321438e-08 5.2910898e-08 -1.303905e-07 -0.0065677752 0 19866700 -0.0065677756 -0.0065677756 -4.4073999e-08 -4.994703e-08 4.6208382e-08 -1.2848335e-07 -0.0065677756 0 19866800 -0.006567776 -0.006567776 -4.4566619e-08 -4.6777913e-08 3.9709106e-08 -1.2663105e-07 -0.006567776 0 19866900 -0.0065677764 -0.0065677764 -4.5042922e-08 -4.3704034e-08 3.3406929e-08 -1.2483166e-07 -0.0065677764 0 19867000 -0.0065677767 -0.0065677767 -4.5503279e-08 -4.0722462e-08 2.7295945e-08 -1.2308332e-07 -0.0065677767 0 19867100 -0.0065677771 -0.0065677771 -4.5948063e-08 -3.7830378e-08 2.137041e-08 -1.2138422e-07 -0.0065677771 0 19867200 -0.0065677775 -0.0065677775 -4.6377648e-08 -3.5025054e-08 1.562475e-08 -1.1973264e-07 -0.0065677775 0 19867300 -0.0065677779 -0.0065677779 -4.6792396e-08 -3.2303841e-08 1.0053574e-08 -1.1812692e-07 -0.0065677779 0 19867400 -0.0065677782 -0.0065677782 -4.7192666e-08 -2.9664169e-08 4.6516574e-09 -1.1656549e-07 -0.0065677782 0 19867500 -0.0065677786 -0.0065677786 -4.757882e-08 -2.7103587e-08 -5.8606562e-10 -1.1504681e-07 -0.0065677786 0 19867600 -0.006567779 -0.006567779 -4.7951197e-08 -2.4619674e-08 -5.6644973e-09 -1.1356942e-07 -0.006567779 0 19867700 -0.0065677793 -0.0065677793 -4.8310145e-08 -2.2210106e-08 -1.0588405e-08 -1.1213192e-07 -0.0065677793 0 19867800 -0.0065677797 -0.0065677797 -4.8656006e-08 -1.9872656e-08 -1.5362383e-08 -1.1073298e-07 -0.0065677797 0 19867900 -0.0065677801 -0.0065677801 -4.8989094e-08 -1.7605119e-08 -1.9990897e-08 -1.0937127e-07 -0.0065677801 0 19868000 -0.0065677804 -0.0065677804 -4.930975e-08 -1.5405408e-08 -2.4478295e-08 -1.0804555e-07 -0.0065677804 0 19868100 -0.0065677808 -0.0065677808 -4.9618288e-08 -1.3271474e-08 -2.8828753e-08 -1.0675464e-07 -0.0065677808 0 19868200 -0.0065677812 -0.0065677812 -4.9915025e-08 -1.1201345e-08 -3.3046359e-08 -1.0549737e-07 -0.0065677812 0 19868300 -0.0065677815 -0.0065677815 -5.0200261e-08 -9.1930876e-09 -3.7135038e-08 -1.0427266e-07 -0.0065677815 0 19868400 -0.0065677819 -0.0065677819 -5.0474301e-08 -7.2448782e-09 -4.1098617e-08 -1.0307941e-07 -0.0065677819 0 19868500 -0.0065677822 -0.0065677822 -5.0737441e-08 -5.3549026e-09 -4.4940808e-08 -1.0191661e-07 -0.0065677822 0 19868600 -0.0065677826 -0.0065677826 -5.0989965e-08 -3.5214236e-09 -4.8665193e-08 -1.0078328e-07 -0.0065677826 0 19868700 -0.0065677829 -0.0065677829 -5.1232154e-08 -1.7427586e-09 -5.2275245e-08 -9.9678457e-08 -0.0065677829 0 19868800 -0.0065677833 -0.0065677833 -5.1464293e-08 -1.7277147e-11 -5.5774366e-08 -9.8601236e-08 -0.0065677833 0 19868900 -0.0065677836 -0.0065677836 -5.168664e-08 1.656613e-09 -5.9165798e-08 -9.7550736e-08 -0.0065677836 0 19869000 -0.006567784 -0.006567784 -5.1899464e-08 3.280434e-09 -6.2452739e-08 -9.6526086e-08 -0.006567784 0 19869100 -0.0065677843 -0.0065677843 -5.2103032e-08 4.8556677e-09 -6.5638254e-08 -9.5526509e-08 -0.0065677843 0 19869200 -0.0065677847 -0.0065677847 -5.2297592e-08 6.3837488e-09 -6.8725326e-08 -9.45512e-08 -0.0065677847 0 19869300 -0.006567785 -0.006567785 -5.2483371e-08 7.8661021e-09 -7.1716841e-08 -9.3599373e-08 -0.006567785 0 19869400 -0.0065677854 -0.0065677854 -5.2660633e-08 9.3040332e-09 -7.4615599e-08 -9.2670333e-08 -0.0065677854 0 19869500 -0.0065677857 -0.0065677857 -5.2829599e-08 1.0698881e-08 -7.7424329e-08 -9.176335e-08 -0.0065677857 0 19869600 -0.0065677861 -0.0065677861 -5.299051e-08 1.2051905e-08 -8.0145668e-08 -9.0877766e-08 -0.0065677861 0 19869700 -0.0065677864 -0.0065677864 -5.3143583e-08 1.336433e-08 -8.2782164e-08 -9.0012916e-08 -0.0065677864 0 19869800 -0.0065677868 -0.0065677868 -5.3289036e-08 1.4637357e-08 -8.5336308e-08 -8.9168156e-08 -0.0065677868 0 19869900 -0.0065677871 -0.0065677871 -5.3427076e-08 1.5872139e-08 -8.7810482e-08 -8.8342885e-08 -0.0065677871 0 19870000 -0.0065677874 -0.0065677874 -5.3557922e-08 1.7069782e-08 -9.0207037e-08 -8.7536509e-08 -0.0065677874 0 19870100 -0.0065677878 -0.0065677878 -5.368177e-08 1.8231382e-08 -9.2528229e-08 -8.6748464e-08 -0.0065677878 0 19870200 -0.0065677881 -0.0065677881 -5.3798813e-08 1.9358002e-08 -9.4776253e-08 -8.5978187e-08 -0.0065677881 0 19870300 -0.0065677884 -0.0065677884 -5.390925e-08 2.0450649e-08 -9.6953232e-08 -8.5225167e-08 -0.0065677884 0 19870400 -0.0065677888 -0.0065677888 -5.4013269e-08 2.1510302e-08 -9.9061236e-08 -8.4488874e-08 -0.0065677888 0 19870500 -0.0065677891 -0.0065677891 -5.4111056e-08 2.2537929e-08 -1.0110226e-07 -8.3768834e-08 -0.0065677891 0 19870600 -0.0065677895 -0.0065677895 -5.420277e-08 2.3534474e-08 -1.0307824e-07 -8.3064544e-08 -0.0065677895 0 19870700 -0.0065677898 -0.0065677898 -5.428861e-08 2.4500816e-08 -1.0499108e-07 -8.2375567e-08 -0.0065677898 0 19870800 -0.0065677901 -0.0065677901 -5.4368728e-08 2.5437842e-08 -1.0684258e-07 -8.1701444e-08 -0.0065677901 0 19870900 -0.0065677904 -0.0065677904 -5.4443288e-08 2.6346401e-08 -1.0863453e-07 -8.1041737e-08 -0.0065677904 0 19871000 -0.0065677908 -0.0065677908 -5.4512464e-08 2.72273e-08 -1.1036865e-07 -8.0396038e-08 -0.0065677908 0 19871100 -0.0065677911 -0.0065677911 -5.4576398e-08 2.8081349e-08 -1.120466e-07 -7.9763943e-08 -0.0065677911 0 19871200 -0.0065677914 -0.0065677914 -5.4635244e-08 2.8909315e-08 -1.1366999e-07 -7.9145061e-08 -0.0065677914 0 19871259 -0.0065677916 -0.0065677916 -5.4667643e-08 2.9385892e-08 -1.1460285e-07 -7.8785973e-08 -0.0065677916 0 Loop time of 44.049 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656774753842 -0.00656779161661 -0.00656779161987 Force two-norm initial, final = 1.29934e-05 1.80524e-06 Force max component initial, final = 9.09601e-06 3.42044e-07 Final line search alpha, max atom move = 1 3.42044e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.834 | 39.834 | 39.834 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0117 | 1.0117 | 1.0117 | 0.0 | 2.30 Output | 0.064688 | 0.064688 | 0.064688 | 0.0 | 0.15 Modify | 0.04334 | 0.04334 | 0.04334 | 0.0 | 0.10 Other | | 3.095 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19871259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19871259 -0.0065655051 -0.0065655051 0.0030389852 0.0013716298 -0.0017597072 0.009505033 -0.0065655051 0 19871300 -0.0065655104 -0.0065655104 8.5037376e-06 -5.0753636e-06 -0.00025382877 0.00028441535 -0.0065655104 0 19871400 -0.0065655136 -0.0065655136 1.6807581e-07 -1.6823933e-06 4.0751731e-06 -1.8885523e-06 -0.0065655136 0 19871500 -0.0065655166 -0.0065655166 1.7238308e-07 -1.882169e-06 4.3258975e-06 -1.9265792e-06 -0.0065655166 0 19871600 -0.0065655194 -0.0065655194 1.7596994e-07 -1.824607e-06 4.2017418e-06 -1.849225e-06 -0.0065655194 0 19871700 -0.0065655221 -0.0065655221 1.7890235e-07 -1.7683067e-06 4.0806808e-06 -1.775667e-06 -0.0065655221 0 19871800 -0.0065655246 -0.0065655246 1.8123649e-07 -1.7140182e-06 3.9634396e-06 -1.705712e-06 -0.0065655246 0 19871900 -0.006565527 -0.006565527 1.8302397e-07 -1.6616609e-06 3.849891e-06 -1.6391583e-06 -0.006565527 0 19872000 -0.0065655293 -0.0065655293 1.8431254e-07 -1.6111556e-06 3.7399099e-06 -1.5758168e-06 -0.0065655293 0 19872100 -0.0065655315 -0.0065655315 1.8514641e-07 -1.5624269e-06 3.6333759e-06 -1.5155097e-06 -0.0065655315 0 19872200 -0.0065655335 -0.0065655335 1.8556645e-07 -1.5154031e-06 3.5301726e-06 -1.4580701e-06 -0.0065655335 0 19872300 -0.0065655355 -0.0065655355 1.8561044e-07 -1.4700156e-06 3.4301881e-06 -1.4033412e-06 -0.0065655355 0 19872400 -0.0065655373 -0.0065655373 1.8531333e-07 -1.4261989e-06 3.3333144e-06 -1.3511755e-06 -0.0065655373 0 19872500 -0.0065655391 -0.0065655391 1.8470739e-07 -1.3838909e-06 3.2394474e-06 -1.3014344e-06 -0.0065655391 0 19872600 -0.0065655408 -0.0065655408 1.8382244e-07 -1.3430318e-06 3.1484865e-06 -1.2539874e-06 -0.0065655408 0 19872700 -0.0065655424 -0.0065655424 1.82686e-07 -1.3035649e-06 3.0603348e-06 -1.2087119e-06 -0.0065655424 0 19872800 -0.006565544 -0.006565544 1.8132349e-07 -1.2654359e-06 2.9748989e-06 -1.1654925e-06 -0.006565544 0 19872900 -0.0065655454 -0.0065655454 1.7975833e-07 -1.2285929e-06 2.8920886e-06 -1.1242207e-06 -0.0065655454 0 19873000 -0.0065655468 -0.0065655468 1.7801215e-07 -1.1929864e-06 2.8118169e-06 -1.0847941e-06 -0.0065655468 0 19873100 -0.0065655482 -0.0065655482 1.7610484e-07 -1.1585689e-06 2.7339998e-06 -1.0471164e-06 -0.0065655482 0 19873200 -0.0065655495 -0.0065655495 1.7405476e-07 -1.1252951e-06 2.6585564e-06 -1.011097e-06 -0.0065655495 0 19873300 -0.0065655507 -0.0065655507 1.7187878e-07 -1.0931217e-06 2.5854085e-06 -9.7665048e-07 -0.0065655507 0 19873400 -0.0065655519 -0.0065655519 1.6959243e-07 -1.0620072e-06 2.5144806e-06 -9.4369618e-07 -0.0065655519 0 19873500 -0.006565553 -0.006565553 1.6721e-07 -1.0319119e-06 2.4457e-06 -9.1215819e-07 -0.006565553 0 19873600 -0.006565554 -0.006565554 1.6474459e-07 -1.0027978e-06 2.3789964e-06 -8.8196492e-07 -0.006565554 0 19873700 -0.0065655551 -0.0065655551 1.6220824e-07 -9.7462844e-07 2.314302e-06 -8.5304882e-07 -0.0065655551 0 19873800 -0.0065655561 -0.0065655561 1.5961199e-07 -9.4736907e-07 2.2515512e-06 -8.2534614e-07 -0.0065655561 0 19873900 -0.006565557 -0.006565557 1.5696595e-07 -9.2098622e-07 2.1906808e-06 -7.9879676e-07 -0.006565557 0 19874000 -0.0065655579 -0.0065655579 1.5427938e-07 -8.9544789e-07 2.1316299e-06 -7.7334385e-07 -0.0065655579 0 19874100 -0.0065655588 -0.0065655588 1.5156074e-07 -8.707234e-07 2.0743394e-06 -7.4893378e-07 -0.0065655588 0 19874200 -0.0065655596 -0.0065655596 1.4881776e-07 -8.467833e-07 2.0187525e-06 -7.2551588e-07 -0.0065655596 0 19874300 -0.0065655604 -0.0065655604 1.4605749e-07 -8.2359938e-07 1.9648141e-06 -7.0304228e-07 -0.0065655604 0 19874400 -0.0065655612 -0.0065655612 1.4328634e-07 -8.0114456e-07 1.9124713e-06 -6.814677e-07 -0.0065655612 0 19874500 -0.006565562 -0.006565562 1.4051016e-07 -7.7939287e-07 1.8616727e-06 -6.6074934e-07 -0.006565562 0 19874600 -0.0065655627 -0.0065655627 1.3773425e-07 -7.5831935e-07 1.8123688e-06 -6.4084673e-07 -0.0065655627 0 19874700 -0.0065655634 -0.0065655634 1.3496341e-07 -7.3790006e-07 1.7645119e-06 -6.2172156e-07 -0.0065655634 0 19874800 -0.0065655641 -0.0065655641 1.3220199e-07 -7.1811204e-07 1.7180556e-06 -6.0333758e-07 -0.0065655641 0 19874900 -0.0065655647 -0.0065655647 1.2945391e-07 -6.9893315e-07 1.6729553e-06 -5.8566047e-07 -0.0065655647 0 19875000 -0.0065655653 -0.0065655653 1.2672267e-07 -6.8034225e-07 1.629168e-06 -5.6865773e-07 -0.0065655653 0 19875100 -0.0065655659 -0.0065655659 1.2401149e-07 -6.6231889e-07 1.5866519e-06 -5.5229857e-07 -0.0065655659 0 19875200 -0.0065655665 -0.0065655665 1.2132316e-07 -6.4484352e-07 1.5453668e-06 -5.3655382e-07 -0.0065655665 0 19875300 -0.0065655671 -0.0065655671 1.1866024e-07 -6.2789728e-07 1.5052738e-06 -5.2139578e-07 -0.0065655671 0 19875400 -0.0065655676 -0.0065655676 1.1602495e-07 -6.1146209e-07 1.4663352e-06 -5.0679828e-07 -0.0065655676 0 19875500 -0.0065655682 -0.0065655682 1.1341928e-07 -5.9552052e-07 1.4285148e-06 -4.9273641e-07 -0.0065655682 0 19875600 -0.0065655687 -0.0065655687 1.1084498e-07 -5.8005581e-07 1.3917773e-06 -4.7918654e-07 -0.0065655687 0 19875700 -0.0065655692 -0.0065655692 1.0830356e-07 -5.6505186e-07 1.3560889e-06 -4.6612633e-07 -0.0065655692 0 19875800 -0.0065655697 -0.0065655697 1.0579636e-07 -5.5049317e-07 1.3214167e-06 -4.5353445e-07 -0.0065655697 0 19875900 -0.0065655702 -0.0065655702 1.033245e-07 -5.3636479e-07 1.287729e-06 -4.4139071e-07 -0.0065655702 0 19876000 -0.0065655706 -0.0065655706 1.0088895e-07 -5.2265238e-07 1.2549952e-06 -4.2967592e-07 -0.0065655706 0 19876100 -0.0065655711 -0.0065655711 9.8490519e-08 -5.0934209e-07 1.2231855e-06 -4.1837183e-07 -0.0065655711 0 19876200 -0.0065655715 -0.0065655715 9.6129873e-08 -4.9642061e-07 1.1922713e-06 -4.0746108e-07 -0.0065655715 0 19876300 -0.0065655719 -0.0065655719 9.3807537e-08 -4.8387511e-07 1.1622249e-06 -3.9692721e-07 -0.0065655719 0 19876400 -0.0065655723 -0.0065655723 9.1523926e-08 -4.7169323e-07 1.1330195e-06 -3.8675451e-07 -0.0065655723 0 19876500 -0.0065655727 -0.0065655727 8.9279362e-08 -4.5986305e-07 1.1046292e-06 -3.7692802e-07 -0.0065655727 0 19876600 -0.0065655731 -0.0065655731 8.707403e-08 -4.4837312e-07 1.0770288e-06 -3.6743357e-07 -0.0065655731 0 19876700 -0.0065655735 -0.0065655735 8.4908055e-08 -4.3721239e-07 1.0501942e-06 -3.582576e-07 -0.0065655735 0 19876800 -0.0065655739 -0.0065655739 8.278147e-08 -4.2637016e-07 1.0241018e-06 -3.4938723e-07 -0.0065655739 0 19876900 -0.0065655742 -0.0065655742 8.0694229e-08 -4.1583619e-07 9.9872904e-07 -3.4081016e-07 -0.0065655742 0 19877000 -0.0065655746 -0.0065655746 7.8646227e-08 -4.0560057e-07 9.7405394e-07 -3.3251469e-07 -0.0065655746 0 19877100 -0.0065655749 -0.0065655749 7.6637294e-08 -3.9565372e-07 9.5005526e-07 -3.2448966e-07 -0.0065655749 0 19877200 -0.0065655753 -0.0065655753 7.4667203e-08 -3.8598645e-07 9.2671247e-07 -3.1672441e-07 -0.0065655753 0 19877300 -0.0065655756 -0.0065655756 7.2735684e-08 -3.7658986e-07 9.040057e-07 -3.0920879e-07 -0.0065655756 0 19877400 -0.0065655759 -0.0065655759 7.0842417e-08 -3.6745537e-07 8.8191572e-07 -3.019331e-07 -0.0065655759 0 19877500 -0.0065655763 -0.0065655763 6.8987043e-08 -3.585747e-07 8.6042392e-07 -2.948881e-07 -0.0065655763 0 19877600 -0.0065655766 -0.0065655766 6.7169172e-08 -3.4993986e-07 8.3951231e-07 -2.8806493e-07 -0.0065655766 0 19877700 -0.0065655769 -0.0065655769 6.5388378e-08 -3.4154316e-07 8.1916346e-07 -2.8145517e-07 -0.0065655769 0 19877800 -0.0065655772 -0.0065655772 6.3644211e-08 -3.3337714e-07 7.9936051e-07 -2.7505074e-07 -0.0065655772 0 19877900 -0.0065655775 -0.0065655775 6.1936198e-08 -3.2543462e-07 7.8008716e-07 -2.6884394e-07 -0.0065655775 0 19878000 -0.0065655778 -0.0065655778 6.0263846e-08 -3.1770866e-07 7.6132759e-07 -2.628274e-07 -0.0065655778 0 19878100 -0.006565578 -0.006565578 5.8626642e-08 -3.1019255e-07 7.4306653e-07 -2.5699405e-07 -0.006565578 0 19878200 -0.0065655783 -0.0065655783 5.7024052e-08 -3.0287984e-07 7.2528918e-07 -2.5133718e-07 -0.0065655783 0 19878300 -0.0065655786 -0.0065655786 5.545554e-08 -2.9576426e-07 7.0798119e-07 -2.4585031e-07 -0.0065655786 0 19878400 -0.0065655789 -0.0065655789 5.3920558e-08 -2.8883977e-07 6.9112872e-07 -2.4052728e-07 -0.0065655789 0 19878500 -0.0065655791 -0.0065655791 5.241854e-08 -2.8210055e-07 6.7471832e-07 -2.3536215e-07 -0.0065655791 0 19878600 -0.0065655794 -0.0065655794 5.0948925e-08 -2.7554095e-07 6.5873702e-07 -2.3034929e-07 -0.0065655794 0 19878700 -0.0065655797 -0.0065655797 4.9511136e-08 -2.6915553e-07 6.4317218e-07 -2.2548324e-07 -0.0065655797 0 19878800 -0.0065655799 -0.0065655799 4.8104597e-08 -2.6293902e-07 6.2801164e-07 -2.2075883e-07 -0.0065655799 0 19878900 -0.0065655802 -0.0065655802 4.6728743e-08 -2.5688631e-07 6.1324359e-07 -2.1617105e-07 -0.0065655802 0 19879000 -0.0065655804 -0.0065655804 4.5382979e-08 -2.5099251e-07 5.9885659e-07 -2.1171514e-07 -0.0065655804 0 19879100 -0.0065655806 -0.0065655806 4.4066737e-08 -2.4525285e-07 5.8483956e-07 -2.073865e-07 -0.0065655806 0 19879200 -0.0065655809 -0.0065655809 4.2779448e-08 -2.3966271e-07 5.7118179e-07 -2.0318073e-07 -0.0065655809 0 19879300 -0.0065655811 -0.0065655811 4.1520529e-08 -2.3421766e-07 5.5787288e-07 -1.9909363e-07 -0.0065655811 0 19879400 -0.0065655813 -0.0065655813 4.0289403e-08 -2.289134e-07 5.4490275e-07 -1.9512114e-07 -0.0065655813 0 19879500 -0.0065655816 -0.0065655816 3.9085522e-08 -2.2374575e-07 5.3226168e-07 -1.9125936e-07 -0.0065655816 0 19879600 -0.0065655818 -0.0065655818 3.7908322e-08 -2.1871068e-07 5.199402e-07 -1.8750456e-07 -0.0065655818 0 19879700 -0.006565582 -0.006565582 3.6757225e-08 -2.1380432e-07 5.0792916e-07 -1.8385316e-07 -0.006565582 0 19879800 -0.0065655822 -0.0065655822 3.5631706e-08 -2.0902288e-07 4.962197e-07 -1.803017e-07 -0.0065655822 0 19879900 -0.0065655825 -0.0065655825 3.4531202e-08 -2.0436271e-07 4.8480321e-07 -1.7684689e-07 -0.0065655825 0 19880000 -0.0065655827 -0.0065655827 3.3455183e-08 -1.998203e-07 4.7367137e-07 -1.7348552e-07 -0.0065655827 0 19880100 -0.0065655829 -0.0065655829 3.2403122e-08 -1.9539221e-07 4.6281612e-07 -1.7021455e-07 -0.0065655829 0 19880200 -0.0065655831 -0.0065655831 3.1374495e-08 -1.9107514e-07 4.5222964e-07 -1.6703101e-07 -0.0065655831 0 19880300 -0.0065655833 -0.0065655833 3.0368784e-08 -1.868659e-07 4.4190433e-07 -1.6393208e-07 -0.0065655833 0 19880400 -0.0065655835 -0.0065655835 2.9385478e-08 -1.8276138e-07 4.3183284e-07 -1.6091503e-07 -0.0065655835 0 19880500 -0.0065655837 -0.0065655837 2.8424094e-08 -1.7875857e-07 4.2200808e-07 -1.5797723e-07 -0.0065655837 0 19880600 -0.0065655839 -0.0065655839 2.7484118e-08 -1.7485458e-07 4.1242312e-07 -1.5511619e-07 -0.0065655839 0 19880700 -0.0065655841 -0.0065655841 2.6565084e-08 -1.7104658e-07 4.0307127e-07 -1.5232943e-07 -0.0065655841 0 19880800 -0.0065655843 -0.0065655843 2.5666512e-08 -1.6733187e-07 3.9394604e-07 -1.4961464e-07 -0.0065655843 0 19880900 -0.0065655845 -0.0065655845 2.4787942e-08 -1.6370778e-07 3.8504114e-07 -1.4696954e-07 -0.0065655845 0 19881000 -0.0065655847 -0.0065655847 2.3928909e-08 -1.6017177e-07 3.7635047e-07 -1.4439198e-07 -0.0065655847 0 19881100 -0.0065655849 -0.0065655849 2.3088971e-08 -1.5672137e-07 3.6786812e-07 -1.4187984e-07 -0.0065655849 0 19881200 -0.0065655851 -0.0065655851 2.2267681e-08 -1.5335416e-07 3.5958833e-07 -1.3943113e-07 -0.0065655851 0 19881259 -0.0065655852 -0.0065655852 2.17917e-08 -1.5140558e-07 3.5479602e-07 -1.3801534e-07 -0.0065655852 0 Loop time of 43.8848 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656550514942 -0.00656558517896 -0.00656558518083 Force two-norm initial, final = 2.64112e-05 1.3664e-06 Force max component initial, final = 2.50884e-05 2.48917e-07 Final line search alpha, max atom move = 1 2.48917e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.818 | 39.818 | 39.818 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0405 | 1.0405 | 1.0405 | 0.0 | 2.37 Output | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 0.01 Modify | 0.010815 | 0.010815 | 0.010815 | 0.0 | 0.02 Other | | 3.012 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19881259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19881259 -0.0065619972 -0.0065619972 0.0047457221 0.00024248951 -0.0010969042 0.015091581 -0.0065619972 0 19881300 -0.0065620101 -0.0065620101 1.3595085e-05 -0.00016988961 -0.00024197629 0.00045265116 -0.0065620101 0 19881400 -0.0065620184 -0.0065620184 2.4256083e-07 -2.558101e-06 8.1601292e-06 -4.8743457e-06 -0.0065620184 0 19881500 -0.0065620263 -0.0065620263 2.6085422e-07 -2.4457515e-06 8.0916835e-06 -4.8633694e-06 -0.0065620263 0 19881600 -0.0065620337 -0.0065620337 2.7733061e-07 -2.3640975e-06 7.8556771e-06 -4.6595877e-06 -0.0065620337 0 19881700 -0.0065620408 -0.0065620408 2.9179705e-07 -2.2856874e-06 7.6274032e-06 -4.4663247e-06 -0.0065620408 0 19881800 -0.0065620474 -0.0065620474 3.0442035e-07 -2.2104942e-06 7.4067925e-06 -4.2830373e-06 -0.0065620474 0 19881900 -0.0065620538 -0.0065620538 3.1535469e-07 -2.1383618e-06 7.1935622e-06 -4.1091363e-06 -0.0065620538 0 19882000 -0.0065620597 -0.0065620597 3.2474247e-07 -2.0691429e-06 6.9874404e-06 -3.94407e-06 -0.0065620597 0 19882100 -0.0065620654 -0.0065620654 3.327152e-07 -2.002698e-06 6.7881663e-06 -3.7873227e-06 -0.0065620654 0 19882200 -0.0065620708 -0.0065620708 3.393943e-07 -1.9388954e-06 6.5954894e-06 -3.6384111e-06 -0.0065620708 0 19882300 -0.0065620759 -0.0065620759 3.4489187e-07 -1.8776107e-06 6.4091694e-06 -3.4968831e-06 -0.0065620759 0 19882400 -0.0065620808 -0.0065620808 3.4931138e-07 -1.8187262e-06 6.2289753e-06 -3.362315e-06 -0.0065620808 0 19882500 -0.0065620854 -0.0065620854 3.5274831e-07 -1.7621306e-06 6.0546855e-06 -3.23431e-06 -0.0065620854 0 19882600 -0.0065620898 -0.0065620898 3.5529073e-07 -1.7077185e-06 5.8860867e-06 -3.112496e-06 -0.0065620898 0 19882700 -0.0065620939 -0.0065620939 3.5701991e-07 -1.6553902e-06 5.7229744e-06 -2.9965245e-06 -0.0065620939 0 19882800 -0.0065620979 -0.0065620979 3.5801076e-07 -1.6050513e-06 5.5651519e-06 -2.8860683e-06 -0.0065620979 0 19882900 -0.0065621017 -0.0065621017 3.5833234e-07 -1.5566123e-06 5.4124302e-06 -2.7808209e-06 -0.0065621017 0 19883000 -0.0065621053 -0.0065621053 3.5804828e-07 -1.5099882e-06 5.2646275e-06 -2.6804945e-06 -0.0065621053 0 19883100 -0.0065621087 -0.0065621087 3.5721722e-07 -1.4650987e-06 5.1215692e-06 -2.5848188e-06 -0.0065621087 0 19883200 -0.006562112 -0.006562112 3.5589314e-07 -1.4218675e-06 4.9830872e-06 -2.4935403e-06 -0.006562112 0 19883300 -0.0065621151 -0.0065621151 3.5412575e-07 -1.3802221e-06 4.8490201e-06 -2.4064208e-06 -0.0065621151 0 19883400 -0.0065621181 -0.0065621181 3.5196077e-07 -1.3400937e-06 4.7192125e-06 -2.3232364e-06 -0.0065621181 0 19883500 -0.0065621209 -0.0065621209 3.4944026e-07 -1.3014171e-06 4.5935149e-06 -2.2437769e-06 -0.0065621209 0 19883600 -0.0065621237 -0.0065621237 3.4660289e-07 -1.2641303e-06 4.4717835e-06 -2.1678446e-06 -0.0065621237 0 19883700 -0.0065621263 -0.0065621263 3.4348417e-07 -1.2281742e-06 4.3538801e-06 -2.0952534e-06 -0.0065621263 0 19883800 -0.0065621288 -0.0065621288 3.4011673e-07 -1.1934927e-06 4.2396714e-06 -2.0258285e-06 -0.0065621288 0 19883900 -0.0065621311 -0.0065621311 3.3653051e-07 -1.1600326e-06 4.1290295e-06 -1.9594053e-06 -0.0065621311 0 19884000 -0.0065621334 -0.0065621334 3.3275294e-07 -1.1277432e-06 4.0218308e-06 -1.8958288e-06 -0.0065621334 0 19884100 -0.0065621356 -0.0065621356 3.288092e-07 -1.096576e-06 3.9179568e-06 -1.8349532e-06 -0.0065621356 0 19884200 -0.0065621377 -0.0065621377 3.2472234e-07 -1.0664851e-06 3.8172931e-06 -1.7766409e-06 -0.0065621377 0 19884300 -0.0065621397 -0.0065621397 3.2051344e-07 -1.0374267e-06 3.7197296e-06 -1.7207626e-06 -0.0065621397 0 19884400 -0.0065621417 -0.0065621417 3.1620178e-07 -1.0093591e-06 3.6251604e-06 -1.667196e-06 -0.0065621417 0 19884500 -0.0065621435 -0.0065621435 3.1180496e-07 -9.8224236e-07 3.5334834e-06 -1.6158262e-06 -0.0065621435 0 19884600 -0.0065621453 -0.0065621453 3.0733906e-07 -9.5603866e-07 3.4446003e-06 -1.5665445e-06 -0.0065621453 0 19884700 -0.006562147 -0.006562147 3.028187e-07 -9.3071178e-07 3.3584164e-06 -1.5192485e-06 -0.006562147 0 19884800 -0.0065621487 -0.0065621487 2.9825722e-07 -9.0622718e-07 3.2748404e-06 -1.4738415e-06 -0.0065621487 0 19884900 -0.0065621503 -0.0065621503 2.9366676e-07 -8.8255187e-07 3.1937843e-06 -1.4302322e-06 -0.0065621503 0 19885000 -0.0065621518 -0.0065621518 2.8905828e-07 -8.5965441e-07 3.1151636e-06 -1.3883343e-06 -0.0065621518 0 19885100 -0.0065621533 -0.0065621533 2.8444178e-07 -8.3750472e-07 3.0388965e-06 -1.3480664e-06 -0.0065621533 0 19885200 -0.0065621547 -0.0065621547 2.7982626e-07 -8.1607409e-07 2.9649043e-06 -1.3093514e-06 -0.0065621547 0 19885300 -0.0065621561 -0.0065621561 2.7521987e-07 -7.9533507e-07 2.8931113e-06 -1.2721166e-06 -0.0065621561 0 19885400 -0.0065621574 -0.0065621574 2.7062996e-07 -7.7526141e-07 2.8234442e-06 -1.2362929e-06 -0.0065621574 0 19885500 -0.0065621587 -0.0065621587 2.6606311e-07 -7.5582803e-07 2.7558326e-06 -1.2018152e-06 -0.0065621587 0 19885600 -0.0065621599 -0.0065621599 2.6152523e-07 -7.3701091e-07 2.6902085e-06 -1.1686219e-06 -0.0065621599 0 19885700 -0.0065621611 -0.0065621611 2.5702162e-07 -7.1878709e-07 2.6265064e-06 -1.1366545e-06 -0.0065621611 0 19885800 -0.0065621623 -0.0065621623 2.5255697e-07 -7.011346e-07 2.5646631e-06 -1.1058576e-06 -0.0065621623 0 19885900 -0.0065621634 -0.0065621634 2.4813547e-07 -6.8403238e-07 2.5046176e-06 -1.0761788e-06 -0.0065621634 0 19886000 -0.0065621645 -0.0065621645 2.4376081e-07 -6.6746026e-07 2.4463111e-06 -1.0475684e-06 -0.0065621645 0 19886100 -0.0065621655 -0.0065621655 2.3943622e-07 -6.5139894e-07 2.3896869e-06 -1.0199793e-06 -0.0065621655 0 19886200 -0.0065621665 -0.0065621665 2.3516454e-07 -6.3582994e-07 2.3346902e-06 -9.9336668e-07 -0.0065621665 0 19886300 -0.0065621675 -0.0065621675 2.3094822e-07 -6.207355e-07 2.2812684e-06 -9.6768823e-07 -0.0065621675 0 19886400 -0.0065621685 -0.0065621685 2.2678938e-07 -6.0609863e-07 2.2293704e-06 -9.4290361e-07 -0.0065621685 0 19886500 -0.0065621694 -0.0065621694 2.2268982e-07 -5.9190302e-07 2.1789471e-06 -9.1897459e-07 -0.0065621694 0 19886600 -0.0065621703 -0.0065621703 2.1865105e-07 -5.7813303e-07 2.129951e-06 -8.9586484e-07 -0.0065621703 0 19886700 -0.0065621711 -0.0065621711 2.146743e-07 -5.6477368e-07 2.0823364e-06 -8.7353985e-07 -0.0065621711 0 19886800 -0.006562172 -0.006562172 2.107606e-07 -5.5181054e-07 2.0360591e-06 -8.5196678e-07 -0.006562172 0 19886900 -0.0065621728 -0.0065621728 2.0691072e-07 -5.3922979e-07 1.9910764e-06 -8.3111445e-07 -0.0065621728 0 19887000 -0.0065621736 -0.0065621736 2.0312526e-07 -5.2701818e-07 1.9473471e-06 -8.1095314e-07 -0.0065621736 0 19887100 -0.0065621744 -0.0065621744 1.9940464e-07 -5.1516295e-07 1.9048315e-06 -7.9145463e-07 -0.0065621744 0 19887200 -0.0065621751 -0.0065621751 1.9574909e-07 -5.0365185e-07 1.8634912e-06 -7.7259203e-07 -0.0065621751 0 19887300 -0.0065621759 -0.0065621759 1.9215872e-07 -4.9247314e-07 1.823289e-06 -7.5433971e-07 -0.0065621759 0 19887400 -0.0065621766 -0.0065621766 1.8863349e-07 -4.8161548e-07 1.7841893e-06 -7.366733e-07 -0.0065621766 0 19887500 -0.0065621773 -0.0065621773 1.8517324e-07 -4.7106804e-07 1.7461573e-06 -7.1956955e-07 -0.0065621773 0 19887600 -0.006562178 -0.006562178 1.817777e-07 -4.6082034e-07 1.7091598e-06 -7.0300632e-07 -0.006562178 0 19887700 -0.0065621786 -0.0065621786 1.7844653e-07 -4.5086235e-07 1.6731644e-06 -6.8696244e-07 -0.0065621786 0 19887800 -0.0065621793 -0.0065621793 1.7517926e-07 -4.411844e-07 1.63814e-06 -6.714178e-07 -0.0065621793 0 19887900 -0.0065621799 -0.0065621799 1.7197536e-07 -4.3177719e-07 1.6040564e-06 -6.5635316e-07 -0.0065621799 0 19888000 -0.0065621805 -0.0065621805 1.6883424e-07 -4.2263178e-07 1.5708847e-06 -6.4175017e-07 -0.0065621805 0 19888100 -0.0065621811 -0.0065621811 1.6575524e-07 -4.1373956e-07 1.5385966e-06 -6.275913e-07 -0.0065621811 0 19888200 -0.0065621817 -0.0065621817 1.6273765e-07 -4.0509223e-07 1.507165e-06 -6.138598e-07 -0.0065621817 0 19888300 -0.0065621822 -0.0065621822 1.5978069e-07 -3.9668182e-07 1.4765636e-06 -6.0053971e-07 -0.0065621822 0 19888400 -0.0065621828 -0.0065621828 1.5688358e-07 -3.8850064e-07 1.4467671e-06 -5.8761572e-07 -0.0065621828 0 19888500 -0.0065621833 -0.0065621833 1.5404546e-07 -3.8054129e-07 1.4177509e-06 -5.7507324e-07 -0.0065621833 0 19888600 -0.0065621839 -0.0065621839 1.5126548e-07 -3.7279663e-07 1.3894913e-06 -5.6289828e-07 -0.0065621839 0 19888700 -0.0065621844 -0.0065621844 1.4854273e-07 -3.6525981e-07 1.3619655e-06 -5.5107748e-07 -0.0065621844 0 19888800 -0.0065621849 -0.0065621849 1.4587632e-07 -3.5792418e-07 1.3351512e-06 -5.3959803e-07 -0.0065621849 0 19888900 -0.0065621854 -0.0065621854 1.4326528e-07 -3.5078338e-07 1.3090269e-06 -5.2844772e-07 -0.0065621854 0 19889000 -0.0065621859 -0.0065621859 1.4070868e-07 -3.4383125e-07 1.2835721e-06 -5.176148e-07 -0.0065621859 0 19889100 -0.0065621864 -0.0065621864 1.3820557e-07 -3.3706185e-07 1.2587666e-06 -5.0708805e-07 -0.0065621864 0 19889200 -0.0065621868 -0.0065621868 1.3575497e-07 -3.3046947e-07 1.2345911e-06 -4.9685671e-07 -0.0065621868 0 19889300 -0.0065621873 -0.0065621873 1.333559e-07 -3.240486e-07 1.2110268e-06 -4.8691048e-07 -0.0065621873 0 19889400 -0.0065621877 -0.0065621877 1.3100741e-07 -3.1779389e-07 1.1880556e-06 -4.7723943e-07 -0.0065621877 0 19889500 -0.0065621882 -0.0065621882 1.287085e-07 -3.1170023e-07 1.1656599e-06 -4.6783415e-07 -0.0065621882 0 19889600 -0.0065621886 -0.0065621886 1.2645822e-07 -3.0576265e-07 1.1438228e-06 -4.586855e-07 -0.0065621886 0 19889700 -0.006562189 -0.006562189 1.2425557e-07 -2.9997638e-07 1.1225279e-06 -4.4978478e-07 -0.006562189 0 19889800 -0.0065621894 -0.0065621894 1.2209961e-07 -2.9433678e-07 1.1017592e-06 -4.4112361e-07 -0.0065621894 0 19889900 -0.0065621898 -0.0065621898 1.1998937e-07 -2.8883942e-07 1.0815015e-06 -4.3269395e-07 -0.0065621898 0 19890000 -0.0065621902 -0.0065621902 1.179239e-07 -2.8347998e-07 1.0617398e-06 -4.244881e-07 -0.0065621902 0 19890100 -0.0065621906 -0.0065621906 1.1590226e-07 -2.7825431e-07 1.0424597e-06 -4.1649862e-07 -0.0065621906 0 19890200 -0.006562191 -0.006562191 1.139235e-07 -2.7315839e-07 1.0236473e-06 -4.0871842e-07 -0.006562191 0 19890300 -0.0065621913 -0.0065621913 1.1198673e-07 -2.6818834e-07 1.0052891e-06 -4.0114063e-07 -0.0065621913 0 19890400 -0.0065621917 -0.0065621917 1.10091e-07 -2.6334043e-07 9.8737213e-07 -3.937587e-07 -0.0065621917 0 19890500 -0.0065621921 -0.0065621921 1.0823544e-07 -2.5861104e-07 9.6988362e-07 -3.8656628e-07 -0.0065621921 0 19890600 -0.0065621924 -0.0065621924 1.0641915e-07 -2.5399664e-07 9.5281139e-07 -3.795573e-07 -0.0065621924 0 19890700 -0.0065621928 -0.0065621928 1.0464126e-07 -2.4949389e-07 9.3614358e-07 -3.727259e-07 -0.0065621928 0 19890800 -0.0065621931 -0.0065621931 1.0290091e-07 -2.4509951e-07 9.198687e-07 -3.6606647e-07 -0.0065621931 0 19890900 -0.0065621934 -0.0065621934 1.0119726e-07 -2.4081033e-07 9.0397566e-07 -3.5957357e-07 -0.0065621934 0 19891000 -0.0065621938 -0.0065621938 9.9529471e-08 -2.3662329e-07 8.8845369e-07 -3.5324198e-07 -0.0065621938 0 19891100 -0.0065621941 -0.0065621941 9.7896724e-08 -2.3253546e-07 8.7329235e-07 -3.4706672e-07 -0.0065621941 0 19891200 -0.0065621944 -0.0065621944 9.6298232e-08 -2.2854397e-07 8.5848156e-07 -3.4104289e-07 -0.0065621944 0 19891259 -0.0065621946 -0.0065621946 9.5370866e-08 -2.2623306e-07 8.4990365e-07 -3.3755799e-07 -0.0065621946 0 Loop time of 43.8863 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656199718038 -0.00656219457208 -0.00656219457518 Force two-norm initial, final = 4.10497e-05 1.75964e-06 Force max component initial, final = 3.98415e-05 3.93157e-07 Final line search alpha, max atom move = 1 3.93157e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.715 | 39.715 | 39.715 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87254 | 0.87254 | 0.87254 | 0.0 | 1.99 Output | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.05 Modify | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.25 Other | | 3.166 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19891259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19891259 -0.0065576638 -0.0065576638 0.0060160803 -0.00082313156 -0.00048948206 0.019360855 -0.0065576638 0 19891300 -0.0065576852 -0.0065576852 1.7737775e-05 -0.00030389893 -0.00021946383 0.00057657609 -0.0065576852 0 19891400 -0.0065576996 -0.0065576996 4.0458906e-07 -1.6761634e-06 1.1539767e-05 -8.649836e-06 -0.0065576996 0 19891500 -0.0065577131 -0.0065577131 4.3441327e-07 -1.3495852e-06 1.1183683e-05 -8.5308583e-06 -0.0065577131 0 19891600 -0.0065577259 -0.0065577259 4.6129326e-07 -1.2937762e-06 1.0847744e-05 -8.1700881e-06 -0.0065577259 0 19891700 -0.006557738 -0.006557738 4.8474167e-07 -1.2413172e-06 1.0524068e-05 -7.8285255e-06 -0.006557738 0 19891800 -0.0065577494 -0.0065577494 5.050559e-07 -1.191578e-06 1.0211857e-05 -7.5051114e-06 -0.0065577494 0 19891900 -0.0065577603 -0.0065577603 5.2251011e-07 -1.1443931e-06 9.9106575e-06 -7.1987341e-06 -0.0065577603 0 19892000 -0.0065577706 -0.0065577706 5.3735658e-07 -1.0996089e-06 9.6200352e-06 -6.9083566e-06 -0.0065577706 0 19892100 -0.0065577804 -0.0065577804 5.4982738e-07 -1.0570823e-06 9.3395755e-06 -6.633011e-06 -0.0065577804 0 19892200 -0.0065577897 -0.0065577897 5.6013594e-07 -1.0166796e-06 9.0688815e-06 -6.3717941e-06 -0.0065577897 0 19892300 -0.0065577985 -0.0065577985 5.6847852e-07 -9.7827581e-07 8.8075737e-06 -6.1238624e-06 -0.0065577985 0 19892400 -0.0065578069 -0.0065578069 5.7503558e-07 -9.4175433e-07 8.5552889e-06 -5.8884278e-06 -0.0065578069 0 19892500 -0.0065578148 -0.0065578148 5.7997296e-07 -9.0700609e-07 8.3116792e-06 -5.6647543e-06 -0.0065578148 0 19892600 -0.0065578224 -0.0065578224 5.834431e-07 -8.7392909e-07 8.0764119e-06 -5.4521535e-06 -0.0065578224 0 19892700 -0.0065578297 -0.0065578297 5.85586e-07 -8.4242795e-07 7.8491679e-06 -5.2499819e-06 -0.0065578297 0 19892800 -0.0065578366 -0.0065578366 5.8653031e-07 -8.1241338e-07 7.6296419e-06 -5.0576376e-06 -0.0065578366 0 19892900 -0.0065578431 -0.0065578431 5.8639408e-07 -7.8380181e-07 7.4175412e-06 -4.8745572e-06 -0.0065578431 0 19893000 -0.0065578494 -0.0065578494 5.8528569e-07 -7.5651497e-07 7.2125854e-06 -4.7002134e-06 -0.0065578494 0 19893100 -0.0065578554 -0.0065578554 5.8330459e-07 -7.3047951e-07 7.0145057e-06 -4.5341124e-06 -0.0065578554 0 19893200 -0.0065578611 -0.0065578611 5.8054197e-07 -7.0562668e-07 6.8230442e-06 -4.3757916e-06 -0.0065578611 0 19893300 -0.0065578666 -0.0065578666 5.7708141e-07 -6.8189205e-07 6.637954e-06 -4.2248177e-06 -0.0065578666 0 19893400 -0.0065578718 -0.0065578718 5.7299954e-07 -6.592151e-07 6.4589978e-06 -4.0807841e-06 -0.0065578718 0 19893500 -0.0065578768 -0.0065578768 5.6836649e-07 -6.3753913e-07 6.2859485e-06 -3.9433099e-06 -0.0065578768 0 19893600 -0.0065578816 -0.0065578816 5.6324648e-07 -6.1681084e-07 6.1185878e-06 -3.8120375e-06 -0.0065578816 0 19893700 -0.0065578862 -0.0065578862 5.5769826e-07 -5.969802e-07 5.9567064e-06 -3.6866314e-06 -0.0065578862 0 19893800 -0.0065578906 -0.0065578906 5.517755e-07 -5.7800018e-07 5.8001033e-06 -3.5667766e-06 -0.0065578906 0 19893900 -0.0065578949 -0.0065578949 5.4552727e-07 -5.5982661e-07 5.6485857e-06 -3.4521773e-06 -0.0065578949 0 19894000 -0.0065578989 -0.0065578989 5.3899835e-07 -5.4241792e-07 5.5019684e-06 -3.3425554e-06 -0.0065578989 0 19894100 -0.0065579028 -0.0065579028 5.3222959e-07 -5.2573499e-07 5.3600736e-06 -3.2376498e-06 -0.0065579028 0 19894200 -0.0065579066 -0.0065579066 5.2525819e-07 -5.0974104e-07 5.2227305e-06 -3.1372149e-06 -0.0065579066 0 19894300 -0.0065579102 -0.0065579102 5.1811804e-07 -4.9440143e-07 5.089775e-06 -3.0410195e-06 -0.0065579102 0 19894400 -0.0065579137 -0.0065579137 5.1083998e-07 -4.7968352e-07 4.9610497e-06 -2.9488462e-06 -0.0065579137 0 19894500 -0.0065579171 -0.0065579171 5.0345198e-07 -4.6555656e-07 4.8364029e-06 -2.8604905e-06 -0.0065579171 0 19894600 -0.0065579203 -0.0065579203 4.9597945e-07 -4.5199154e-07 4.7156893e-06 -2.7757595e-06 -0.0065579203 0 19894700 -0.0065579234 -0.0065579234 4.8844539e-07 -4.3896115e-07 4.598769e-06 -2.6944717e-06 -0.0065579234 0 19894800 -0.0065579264 -0.0065579264 4.8087064e-07 -4.2643957e-07 4.4855076e-06 -2.6164561e-06 -0.0065579264 0 19894900 -0.0065579293 -0.0065579293 4.7327398e-07 -4.1440247e-07 4.3757757e-06 -2.5415513e-06 -0.0065579293 0 19895000 -0.0065579321 -0.0065579321 4.6567239e-07 -4.0282684e-07 4.2694492e-06 -2.4696052e-06 -0.0065579321 0 19895100 -0.0065579348 -0.0065579348 4.5808111e-07 -3.9169097e-07 4.1664085e-06 -2.4004742e-06 -0.0065579348 0 19895200 -0.0065579375 -0.0065579375 4.5051382e-07 -3.8097434e-07 4.0665387e-06 -2.3340229e-06 -0.0065579375 0 19895300 -0.00655794 -0.00655794 4.429828e-07 -3.7065753e-07 3.9697293e-06 -2.2701234e-06 -0.00655794 0 19895400 -0.0065579425 -0.0065579425 4.3549899e-07 -3.6072218e-07 3.8758739e-06 -2.2086547e-06 -0.0065579425 0 19895500 -0.0065579449 -0.0065579449 4.2807214e-07 -3.5115095e-07 3.7848701e-06 -2.1495027e-06 -0.0065579449 0 19895600 -0.0065579472 -0.0065579472 4.2071089e-07 -3.4192737e-07 3.6966196e-06 -2.0925596e-06 -0.0065579472 0 19895700 -0.0065579494 -0.0065579494 4.1342289e-07 -3.3303588e-07 3.6110276e-06 -2.037723e-06 -0.0065579494 0 19895800 -0.0065579516 -0.0065579516 4.0621483e-07 -3.2446173e-07 3.5280028e-06 -1.9848966e-06 -0.0065579516 0 19895900 -0.0065579537 -0.0065579537 3.9909259e-07 -3.1619093e-07 3.4474575e-06 -1.9339888e-06 -0.0065579537 0 19896000 -0.0065579557 -0.0065579557 3.9206128e-07 -3.0821023e-07 3.3693072e-06 -1.8849131e-06 -0.0065579557 0 19896100 -0.0065579577 -0.0065579577 3.8512528e-07 -3.0050707e-07 3.2934704e-06 -1.8375876e-06 -0.0065579577 0 19896200 -0.0065579596 -0.0065579596 3.7828835e-07 -2.9306949e-07 3.219869e-06 -1.7919345e-06 -0.0065579596 0 19896300 -0.0065579615 -0.0065579615 3.7155365e-07 -2.8588618e-07 3.1484273e-06 -1.7478802e-06 -0.0065579615 0 19896400 -0.0065579634 -0.0065579634 3.6492382e-07 -2.7894637e-07 3.0790728e-06 -1.7053549e-06 -0.0065579634 0 19896500 -0.0065579651 -0.0065579651 3.5840102e-07 -2.7223986e-07 3.0117353e-06 -1.6642924e-06 -0.0065579651 0 19896600 -0.0065579669 -0.0065579669 3.5198695e-07 -2.6575693e-07 2.9463476e-06 -1.6246298e-06 -0.0065579669 0 19896700 -0.0065579686 -0.0065579686 3.4568293e-07 -2.5948833e-07 2.8828445e-06 -1.5863074e-06 -0.0065579686 0 19896800 -0.0065579702 -0.0065579702 3.3948991e-07 -2.5342529e-07 2.8211635e-06 -1.5492685e-06 -0.0065579702 0 19896900 -0.0065579718 -0.0065579718 3.334085e-07 -2.4755945e-07 2.7612443e-06 -1.5134594e-06 -0.0065579718 0 19897000 -0.0065579734 -0.0065579734 3.2743905e-07 -2.4188286e-07 2.7030287e-06 -1.4788287e-06 -0.0065579734 0 19897100 -0.0065579749 -0.0065579749 3.2158161e-07 -2.3638792e-07 2.6464607e-06 -1.4453279e-06 -0.0065579749 0 19897200 -0.0065579764 -0.0065579764 3.1583602e-07 -2.3106743e-07 2.5914862e-06 -1.4129107e-06 -0.0065579764 0 19897300 -0.0065579778 -0.0065579778 3.1020186e-07 -2.2591452e-07 2.5380531e-06 -1.381533e-06 -0.0065579778 0 19897400 -0.0065579792 -0.0065579792 3.0467858e-07 -2.2092262e-07 2.4861113e-06 -1.3511529e-06 -0.0065579792 0 19897500 -0.0065579806 -0.0065579806 2.9926541e-07 -2.1608549e-07 2.4356123e-06 -1.3217306e-06 -0.0065579806 0 19897600 -0.006557982 -0.006557982 2.9396144e-07 -2.1139715e-07 2.3865094e-06 -1.2932279e-06 -0.006557982 0 19897700 -0.0065579833 -0.0065579833 2.8876565e-07 -2.068519e-07 2.3387576e-06 -1.2656087e-06 -0.0065579833 0 19897800 -0.0065579846 -0.0065579846 2.8367686e-07 -2.0244435e-07 2.2923134e-06 -1.2388384e-06 -0.0065579846 0 19897900 -0.0065579859 -0.0065579859 2.7869381e-07 -1.9816926e-07 2.2471349e-06 -1.2128842e-06 -0.0065579859 0 19898000 -0.0065579871 -0.0065579871 2.7381517e-07 -1.9402169e-07 2.2031817e-06 -1.1877145e-06 -0.0065579871 0 19898100 -0.0065579883 -0.0065579883 2.6903947e-07 -1.899969e-07 2.1604147e-06 -1.1632994e-06 -0.0065579883 0 19898200 -0.0065579895 -0.0065579895 2.6436522e-07 -1.8609038e-07 2.1187964e-06 -1.1396104e-06 -0.0065579895 0 19898300 -0.0065579907 -0.0065579907 2.5979087e-07 -1.8229777e-07 2.0782904e-06 -1.1166201e-06 -0.0065579907 0 19898400 -0.0065579918 -0.0065579918 2.553148e-07 -1.7861496e-07 2.0388617e-06 -1.0943023e-06 -0.0065579918 0 19898500 -0.0065579929 -0.0065579929 2.5093537e-07 -1.7503794e-07 2.0004763e-06 -1.0726323e-06 -0.0065579929 0 19898600 -0.006557994 -0.006557994 2.4665089e-07 -1.7156296e-07 1.9631017e-06 -1.0515861e-06 -0.006557994 0 19898700 -0.0065579951 -0.0065579951 2.4245967e-07 -1.6818635e-07 1.9267063e-06 -1.0311409e-06 -0.0065579951 0 19898800 -0.0065579961 -0.0065579961 2.3835997e-07 -1.6490466e-07 1.8912596e-06 -1.011275e-06 -0.0065579961 0 19898900 -0.0065579971 -0.0065579971 2.3435005e-07 -1.6171454e-07 1.8567323e-06 -9.9196757e-07 -0.0065579971 0 19899000 -0.0065579982 -0.0065579982 2.3042817e-07 -1.5861279e-07 1.8230959e-06 -9.7319857e-07 -0.0065579982 0 19899100 -0.0065579991 -0.0065579991 2.2659257e-07 -1.5559635e-07 1.790323e-06 -9.5494893e-07 -0.0065579991 0 19899200 -0.0065580001 -0.0065580001 2.2284151e-07 -1.5266229e-07 1.7583872e-06 -9.3720036e-07 -0.0065580001 0 19899300 -0.0065580011 -0.0065580011 2.1917323e-07 -1.4980778e-07 1.7272628e-06 -9.1993533e-07 -0.0065580011 0 19899400 -0.006558002 -0.006558002 2.15586e-07 -1.4703012e-07 1.6969252e-06 -9.0313704e-07 -0.006558002 0 19899500 -0.0065580029 -0.0065580029 2.1207808e-07 -1.4432672e-07 1.6673504e-06 -8.8678942e-07 -0.0065580029 0 19899600 -0.0065580038 -0.0065580038 2.0864776e-07 -1.4169509e-07 1.6385154e-06 -8.7087701e-07 -0.0065580038 0 19899700 -0.0065580047 -0.0065580047 2.0529333e-07 -1.3913283e-07 1.6103978e-06 -8.5538502e-07 -0.0065580047 0 19899800 -0.0065580056 -0.0065580056 2.0201312e-07 -1.3663764e-07 1.5829763e-06 -8.4029925e-07 -0.0065580056 0 19899900 -0.0065580064 -0.0065580064 1.9880546e-07 -1.3420732e-07 1.5562298e-06 -8.2560609e-07 -0.0065580064 0 19900000 -0.0065580073 -0.0065580073 1.956687e-07 -1.3183974e-07 1.5301383e-06 -8.1129244e-07 -0.0065580073 0 19900100 -0.0065580081 -0.0065580081 1.9260123e-07 -1.2953286e-07 1.5046823e-06 -7.9734573e-07 -0.0065580081 0 19900200 -0.0065580089 -0.0065580089 1.8960145e-07 -1.2728473e-07 1.479843e-06 -7.8375392e-07 -0.0065580089 0 19900300 -0.0065580097 -0.0065580097 1.8666778e-07 -1.2509346e-07 1.4556022e-06 -7.7050543e-07 -0.0065580097 0 19900400 -0.0065580105 -0.0065580105 1.8379868e-07 -1.2295722e-07 1.4319424e-06 -7.575891e-07 -0.0065580105 0 19900500 -0.0065580113 -0.0065580113 1.8099262e-07 -1.2087429e-07 1.4088464e-06 -7.4499425e-07 -0.0065580113 0 19900600 -0.006558012 -0.006558012 1.7824812e-07 -1.1884296e-07 1.3862979e-06 -7.3271057e-07 -0.006558012 0 19900700 -0.0065580128 -0.0065580128 1.755637e-07 -1.1686163e-07 1.3642809e-06 -7.2072818e-07 -0.0065580128 0 19900800 -0.0065580135 -0.0065580135 1.7293794e-07 -1.1492874e-07 1.3427801e-06 -7.0903754e-07 -0.0065580135 0 19900900 -0.0065580142 -0.0065580142 1.7036941e-07 -1.1304279e-07 1.3217806e-06 -6.9762953e-07 -0.0065580142 0 19901000 -0.006558015 -0.006558015 1.6785673e-07 -1.1120232e-07 1.3012678e-06 -6.8649531e-07 -0.006558015 0 19901100 -0.0065580157 -0.0065580157 1.6539855e-07 -1.0940596e-07 1.281228e-06 -6.756264e-07 -0.0065580157 0 19901200 -0.0065580163 -0.0065580163 1.6299355e-07 -1.0765235e-07 1.2616476e-06 -6.6501462e-07 -0.0065580163 0 19901259 -0.0065580168 -0.0065580168 1.6159902e-07 -1.0663724e-07 1.2503054e-06 -6.5887108e-07 -0.0065580168 0 Loop time of 43.8619 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655766375526 -0.00655801674345 -0.00655801675025 Force two-norm initial, final = 5.26671e-05 2.60637e-06 Force max component initial, final = 5.11276e-05 6.68155e-07 Final line search alpha, max atom move = 1 6.68155e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.34 | 39.34 | 39.34 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95783 | 0.95783 | 0.95783 | 0.0 | 2.18 Output | 0.019805 | 0.019805 | 0.019805 | 0.0 | 0.05 Modify | 0.031198 | 0.031198 | 0.031198 | 0.0 | 0.07 Other | | 3.513 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19901259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19901259 -0.0065529946 -0.0065529946 0.0067297406 -0.0016733033 -1.2337976e-05 0.021874863 -0.0065529946 0 19901300 -0.0065530223 -0.0065530223 2.0542105e-05 -0.00039124664 -0.00019186801 0.00064474096 -0.0065530223 0 19901400 -0.0065530412 -0.0065530412 7.3246757e-07 7.3566106e-07 1.3516994e-05 -1.2055252e-05 -0.0065530412 0 19901500 -0.006553059 -0.006553059 7.6252988e-07 1.1488963e-06 1.2957141e-05 -1.1818447e-05 -0.006553059 0 19901600 -0.0065530758 -0.0065530758 7.8913409e-07 1.129624e-06 1.2559441e-05 -1.1321663e-05 -0.0065530758 0 19901700 -0.0065530918 -0.0065530918 8.115476e-07 1.1092488e-06 1.2177119e-05 -1.0851725e-05 -0.0065530918 0 19901800 -0.0065531069 -0.0065531069 8.301584e-07 1.0887142e-06 1.1808847e-05 -1.0407086e-05 -0.0065531069 0 19901900 -0.0065531213 -0.0065531213 8.4532293e-07 1.0680904e-06 1.1454041e-05 -9.9861628e-06 -0.0065531213 0 19902000 -0.0065531349 -0.0065531349 8.5736778e-07 1.0474384e-06 1.1112147e-05 -9.5874825e-06 -0.0065531349 0 19902100 -0.0065531478 -0.0065531478 8.665921e-07 1.0268121e-06 1.0782637e-05 -9.2096731e-06 -0.0065531478 0 19902200 -0.0065531601 -0.0065531601 8.7326983e-07 1.0062595e-06 1.0465006e-05 -8.8514565e-06 -0.0065531601 0 19902300 -0.0065531718 -0.0065531718 8.7765178e-07 9.8582314e-07 1.0158773e-05 -8.511641e-06 -0.0065531718 0 19902400 -0.006553183 -0.006553183 8.799675e-07 9.6554034e-07 9.8634777e-06 -8.1891156e-06 -0.006553183 0 19902500 -0.0065531936 -0.0065531936 8.8042701e-07 9.4544395e-07 9.578681e-06 -7.8828439e-06 -0.0065531936 0 19902600 -0.0065532037 -0.0065532037 8.7922246e-07 9.2556269e-07 9.3039634e-06 -7.5918588e-06 -0.0065532037 0 19902700 -0.0065532134 -0.0065532134 8.7652949e-07 9.059215e-07 9.038924e-06 -7.3152571e-06 -0.0065532134 0 19902800 -0.0065532226 -0.0065532226 8.7250863e-07 8.8654193e-07 8.7831795e-06 -7.0521955e-06 -0.0065532226 0 19902900 -0.0065532314 -0.0065532314 8.6730656e-07 8.6744246e-07 8.5363633e-06 -6.8018861e-06 -0.0065532314 0 19903000 -0.0065532399 -0.0065532399 8.6105718e-07 8.4863876e-07 8.298125e-06 -6.5635922e-06 -0.0065532399 0 19903100 -0.0065532479 -0.0065532479 8.5388273e-07 8.3014405e-07 8.0681291e-06 -6.336625e-06 -0.0065532479 0 19903200 -0.0065532557 -0.0065532557 8.4589464e-07 8.1196921e-07 7.846055e-06 -6.1203403e-06 -0.0065532557 0 19903300 -0.0065532631 -0.0065532631 8.3719453e-07 7.9412313e-07 7.6315954e-06 -5.9141349e-06 -0.0065532631 0 19903400 -0.0065532702 -0.0065532702 8.2787495e-07 7.7661285e-07 7.4244564e-06 -5.7174444e-06 -0.0065532702 0 19903500 -0.006553277 -0.006553277 8.1802013e-07 7.5944374e-07 7.2243565e-06 -5.5297399e-06 -0.006553277 0 19903600 -0.0065532836 -0.0065532836 8.0770669e-07 7.4261974e-07 7.0310261e-06 -5.3505258e-06 -0.0065532836 0 19903700 -0.0065532899 -0.0065532899 7.9700423e-07 7.2614339e-07 6.8442071e-06 -5.1793378e-06 -0.0065532899 0 19903800 -0.0065532959 -0.0065532959 7.8597595e-07 7.1001612e-07 6.6636519e-06 -5.0157402e-06 -0.0065532959 0 19903900 -0.0065533018 -0.0065533018 7.7467917e-07 6.9423824e-07 6.4891236e-06 -4.8593244e-06 -0.0065533018 0 19904000 -0.0065533074 -0.0065533074 7.6316577e-07 6.7880916e-07 6.3203949e-06 -4.7097067e-06 -0.0065533074 0 19904100 -0.0065533128 -0.0065533128 7.5148274e-07 6.6372745e-07 6.1572479e-06 -4.5665271e-06 -0.0065533128 0 19904200 -0.006553318 -0.006553318 7.3967249e-07 6.4899094e-07 5.9994737e-06 -4.4294472e-06 -0.006553318 0 19904300 -0.0065533231 -0.0065533231 7.2777329e-07 6.345968e-07 5.8468722e-06 -4.2981492e-06 -0.0065533231 0 19904400 -0.0065533279 -0.0065533279 7.158196e-07 6.2054165e-07 5.6992512e-06 -4.1723341e-06 -0.0065533279 0 19904500 -0.0065533326 -0.0065533326 7.038424e-07 6.0682159e-07 5.5564264e-06 -4.0517208e-06 -0.0065533326 0 19904600 -0.0065533372 -0.0065533372 6.9186948e-07 5.9343233e-07 5.4182209e-06 -3.9360448e-06 -0.0065533372 0 19904700 -0.0065533416 -0.0065533416 6.7992571e-07 5.8036915e-07 5.2844652e-06 -3.8250572e-06 -0.0065533416 0 19904800 -0.0065533459 -0.0065533459 6.6803329e-07 5.6762706e-07 5.1549962e-06 -3.7185234e-06 -0.0065533459 0 19904900 -0.00655335 -0.00655335 6.5621197e-07 5.5520078e-07 5.0296578e-06 -3.6162227e-06 -0.00655335 0 19905000 -0.006553354 -0.006553354 6.4447931e-07 5.4308481e-07 4.9082998e-06 -3.5179467e-06 -0.006553354 0 19905100 -0.0065533579 -0.0065533579 6.3285078e-07 5.3127347e-07 4.7907782e-06 -3.4234993e-06 -0.0065533579 0 19905200 -0.0065533617 -0.0065533617 6.2134005e-07 5.1976092e-07 4.6769544e-06 -3.3326952e-06 -0.0065533617 0 19905300 -0.0065533653 -0.0065533653 6.0995904e-07 5.085412e-07 4.5666956e-06 -3.2453597e-06 -0.0065533653 0 19905400 -0.0065533689 -0.0065533689 5.9871819e-07 4.9760829e-07 4.4598741e-06 -3.1613278e-06 -0.0065533689 0 19905500 -0.0065533724 -0.0065533724 5.8762649e-07 4.8695606e-07 4.3563671e-06 -3.0804437e-06 -0.0065533724 0 19905600 -0.0065533757 -0.0065533757 5.7669165e-07 4.7657837e-07 4.2560569e-06 -3.0025603e-06 -0.0065533757 0 19905700 -0.006553379 -0.006553379 5.6592024e-07 4.6646907e-07 4.15883e-06 -2.9275383e-06 -0.006553379 0 19905800 -0.0065533822 -0.0065533822 5.5531778e-07 4.5662199e-07 4.0645776e-06 -2.8552462e-06 -0.0065533822 0 19905900 -0.0065533853 -0.0065533853 5.4488881e-07 4.4703098e-07 3.973195e-06 -2.7855595e-06 -0.0065533853 0 19906000 -0.0065533883 -0.0065533883 5.3463702e-07 4.3768993e-07 3.8845815e-06 -2.7183603e-06 -0.0065533883 0 19906100 -0.0065533913 -0.0065533913 5.2456531e-07 4.2859276e-07 3.7986404e-06 -2.6535372e-06 -0.0065533913 0 19906200 -0.0065533941 -0.0065533941 5.1467586e-07 4.1973345e-07 3.7152785e-06 -2.5909844e-06 -0.0065533941 0 19906300 -0.006553397 -0.006553397 5.0497023e-07 4.1110605e-07 3.6344064e-06 -2.5306018e-06 -0.006553397 0 19906400 -0.0065533997 -0.0065533997 4.954494e-07 4.0270469e-07 3.555938e-06 -2.4722945e-06 -0.0065533997 0 19906500 -0.0065534024 -0.0065534024 4.8611382e-07 3.9452355e-07 3.4797904e-06 -2.4159725e-06 -0.0065534024 0 19906600 -0.006553405 -0.006553405 4.7696349e-07 3.8655692e-07 3.405884e-06 -2.3615504e-06 -0.006553405 0 19906700 -0.0065534075 -0.0065534075 4.6799799e-07 3.7879919e-07 3.3341419e-06 -2.3089471e-06 -0.0065534075 0 19906800 -0.00655341 -0.00655341 4.5921651e-07 3.7124483e-07 3.2644904e-06 -2.2580857e-06 -0.00655341 0 19906900 -0.0065534125 -0.0065534125 4.5061795e-07 3.6388841e-07 3.1968586e-06 -2.2088931e-06 -0.0065534125 0 19907000 -0.0065534149 -0.0065534149 4.4220088e-07 3.5672463e-07 3.1311778e-06 -2.1612998e-06 -0.0065534149 0 19907100 -0.0065534172 -0.0065534172 4.3396363e-07 3.4974826e-07 3.0673825e-06 -2.1152398e-06 -0.0065534172 0 19907200 -0.0065534195 -0.0065534195 4.259043e-07 3.4295421e-07 3.005409e-06 -2.0706503e-06 -0.0065534195 0 19907300 -0.0065534218 -0.0065534218 4.1802077e-07 3.3633747e-07 2.9451964e-06 -2.0274716e-06 -0.0065534218 0 19907400 -0.006553424 -0.006553424 4.1031079e-07 3.2989316e-07 2.8866859e-06 -1.9856467e-06 -0.006553424 0 19907500 -0.0065534261 -0.0065534261 4.0277191e-07 3.2361651e-07 2.8298209e-06 -1.9451217e-06 -0.0065534261 0 19907600 -0.0065534282 -0.0065534282 3.9540159e-07 3.1750287e-07 2.7745468e-06 -1.9058449e-06 -0.0065534282 0 19907700 -0.0065534303 -0.0065534303 3.8819716e-07 3.1154768e-07 2.720811e-06 -1.8677672e-06 -0.0065534303 0 19907800 -0.0065534323 -0.0065534323 3.8115587e-07 3.057465e-07 2.668563e-06 -1.8308419e-06 -0.0065534323 0 19907900 -0.0065534343 -0.0065534343 3.7427488e-07 3.0009501e-07 2.6177539e-06 -1.7950242e-06 -0.0065534343 0 19908000 -0.0065534363 -0.0065534363 3.6755129e-07 2.9458897e-07 2.5683366e-06 -1.7602717e-06 -0.0065534363 0 19908100 -0.0065534382 -0.0065534382 3.6098219e-07 2.8922429e-07 2.520266e-06 -1.7265437e-06 -0.0065534382 0 19908200 -0.0065534401 -0.0065534401 3.5456456e-07 2.8399696e-07 2.4734982e-06 -1.6938015e-06 -0.0065534401 0 19908300 -0.0065534419 -0.0065534419 3.4829544e-07 2.7890311e-07 2.4279912e-06 -1.6620079e-06 -0.0065534419 0 19908400 -0.0065534438 -0.0065534438 3.4217179e-07 2.7393889e-07 2.3837043e-06 -1.6311278e-06 -0.0065534438 0 19908500 -0.0065534456 -0.0065534456 3.3619059e-07 2.6910066e-07 2.3405984e-06 -1.6011273e-06 -0.0065534456 0 19908600 -0.0065534473 -0.0065534473 3.303488e-07 2.6438478e-07 2.2986358e-06 -1.5719741e-06 -0.0065534473 0 19908700 -0.006553449 -0.006553449 3.2464344e-07 2.5978782e-07 2.2577799e-06 -1.5436374e-06 -0.006553449 0 19908800 -0.0065534507 -0.0065534507 3.1907147e-07 2.5530634e-07 2.2179957e-06 -1.5160877e-06 -0.0065534507 0 19908900 -0.0065534524 -0.0065534524 3.1362993e-07 2.5093705e-07 2.1792494e-06 -1.4892966e-06 -0.0065534524 0 19909000 -0.0065534541 -0.0065534541 3.0831584e-07 2.4667674e-07 2.1415081e-06 -1.4632373e-06 -0.0065534541 0 19909100 -0.0065534557 -0.0065534557 3.0312628e-07 2.425223e-07 2.1047403e-06 -1.4378838e-06 -0.0065534557 0 19909200 -0.0065534573 -0.0065534573 2.9805837e-07 2.3847071e-07 2.0689157e-06 -1.4132113e-06 -0.0065534573 0 19909300 -0.0065534588 -0.0065534588 2.9310923e-07 2.3451903e-07 2.0340047e-06 -1.3891961e-06 -0.0065534588 0 19909400 -0.0065534604 -0.0065534604 2.8827603e-07 2.3066439e-07 1.9999792e-06 -1.3658155e-06 -0.0065534604 0 19909500 -0.0065534619 -0.0065534619 2.83556e-07 2.2690404e-07 1.9668116e-06 -1.3430476e-06 -0.0065534619 0 19909600 -0.0065534634 -0.0065534634 2.789464e-07 2.2323527e-07 1.9344756e-06 -1.3208716e-06 -0.0065534634 0 19909700 -0.0065534649 -0.0065534649 2.7444453e-07 2.1965547e-07 1.9029456e-06 -1.2992675e-06 -0.0065534649 0 19909800 -0.0065534663 -0.0065534663 2.7004775e-07 2.1616211e-07 1.8721971e-06 -1.2782159e-06 -0.0065534663 0 19909900 -0.0065534678 -0.0065534678 2.6575345e-07 2.1275273e-07 1.8422062e-06 -1.2576986e-06 -0.0065534678 0 19910000 -0.0065534692 -0.0065534692 2.6155908e-07 2.0942495e-07 1.8129499e-06 -1.2376976e-06 -0.0065534692 0 19910100 -0.0065534706 -0.0065534706 2.5746215e-07 2.0617644e-07 1.7844061e-06 -1.2181961e-06 -0.0065534706 0 19910200 -0.0065534719 -0.0065534719 2.534602e-07 2.0300497e-07 1.7565533e-06 -1.1991777e-06 -0.0065534719 0 19910300 -0.0065534733 -0.0065534733 2.4955083e-07 1.9990833e-07 1.7293708e-06 -1.1806266e-06 -0.0065534733 0 19910400 -0.0065534746 -0.0065534746 2.4573168e-07 1.9688443e-07 1.7028386e-06 -1.162528e-06 -0.0065534746 0 19910500 -0.0065534759 -0.0065534759 2.4200047e-07 1.9393121e-07 1.6769374e-06 -1.1448672e-06 -0.0065534759 0 19910600 -0.0065534772 -0.0065534772 2.3835495e-07 1.9104667e-07 1.6516484e-06 -1.1276303e-06 -0.0065534772 0 19910700 -0.0065534785 -0.0065534785 2.3479291e-07 1.882289e-07 1.6269537e-06 -1.1108039e-06 -0.0065534785 0 19910800 -0.0065534797 -0.0065534797 2.313122e-07 1.8547601e-07 1.6028357e-06 -1.0943751e-06 -0.0065534797 0 19910900 -0.006553481 -0.006553481 2.2791074e-07 1.8278618e-07 1.5792776e-06 -1.0783316e-06 -0.006553481 0 19911000 -0.0065534822 -0.0065534822 2.2458647e-07 1.8015767e-07 1.5562631e-06 -1.0626613e-06 -0.0065534822 0 19911100 -0.0065534834 -0.0065534834 2.213374e-07 1.7758875e-07 1.5337763e-06 -1.0473529e-06 -0.0065534834 0 19911200 -0.0065534846 -0.0065534846 2.1816157e-07 1.7507777e-07 1.5118021e-06 -1.0323952e-06 -0.0065534846 0 19911259 -0.0065534853 -0.0065534853 2.1632142e-07 1.7362283e-07 1.4990717e-06 -1.0237303e-06 -0.0065534853 0 Loop time of 43.9897 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655299457031 -0.00655348530356 -0.00655348531534 Force two-norm initial, final = 5.96775e-05 3.43111e-06 Force max component initial, final = 5.77887e-05 8.78745e-07 Final line search alpha, max atom move = 1 8.78745e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.629 | 39.629 | 39.629 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.122 | 1.122 | 1.122 | 0.0 | 2.55 Output | 0.023937 | 0.023937 | 0.023937 | 0.0 | 0.05 Modify | 0.067884 | 0.067884 | 0.067884 | 0.0 | 0.15 Other | | 3.147 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19911259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19911259 -0.0065483946 -0.0065483946 0.0069069545 -0.0022298398 0.00031115794 0.022639545 -0.0065483946 0 19911300 -0.0065484247 -0.0065484247 2.1870243e-05 -0.00043089007 -0.00016375757 0.00066025838 -0.0065484247 0 19911400 -0.0065484454 -0.0065484454 1.1720897e-06 3.7076653e-06 1.4005674e-05 -1.419707e-05 -0.0065484454 0 19911500 -0.006548465 -0.006548465 1.1902497e-06 4.1079586e-06 1.3342258e-05 -1.3879467e-05 -0.006548465 0 19911600 -0.0065484836 -0.0065484836 1.2052843e-06 3.9938946e-06 1.2929131e-05 -1.3307173e-05 -0.0065484836 0 19911700 -0.0065485012 -0.0065485012 1.2163126e-06 3.8822746e-06 1.2532468e-05 -1.2765805e-05 -0.0065485012 0 19911800 -0.0065485179 -0.0065485179 1.2237383e-06 3.7740973e-06 1.2150659e-05 -1.2253541e-05 -0.0065485179 0 19911900 -0.0065485338 -0.0065485338 1.2279313e-06 3.6692711e-06 1.1783074e-05 -1.1768551e-05 -0.0065485338 0 19912000 -0.0065485489 -0.0065485489 1.2292287e-06 3.5677025e-06 1.1429114e-05 -1.130913e-05 -0.0065485489 0 19912100 -0.0065485633 -0.0065485633 1.2279382e-06 3.4692987e-06 1.1088211e-05 -1.0873695e-05 -0.0065485633 0 19912200 -0.006548577 -0.006548577 1.2243402e-06 3.3739687e-06 1.0759821e-05 -1.0460769e-05 -0.006548577 0 19912300 -0.0065485901 -0.0065485901 1.2186903e-06 3.2816225e-06 1.0443427e-05 -1.0068979e-05 -0.0065485901 0 19912400 -0.0065486025 -0.0065486025 1.2112214e-06 3.1921718e-06 1.0138534e-05 -9.6970419e-06 -0.0065486025 0 19912500 -0.0065486144 -0.0065486144 1.2021455e-06 3.10553e-06 9.8446723e-06 -9.3437658e-06 -0.0065486144 0 19912600 -0.0065486258 -0.0065486258 1.1916554e-06 3.021612e-06 9.5613907e-06 -9.0080365e-06 -0.0065486258 0 19912700 -0.0065486367 -0.0065486367 1.1799266e-06 2.9403347e-06 9.2882602e-06 -8.6888153e-06 -0.0065486367 0 19912800 -0.0065486471 -0.0065486471 1.1671184e-06 2.8616168e-06 9.0248707e-06 -8.3851322e-06 -0.0065486471 0 19912900 -0.0065486571 -0.0065486571 1.1533758e-06 2.7853786e-06 8.7708305e-06 -8.0960818e-06 -0.0065486571 0 19913000 -0.0065486667 -0.0065486667 1.13883e-06 2.7115427e-06 8.5257652e-06 -7.8208179e-06 -0.0065486667 0 19913100 -0.0065486758 -0.0065486758 1.1236002e-06 2.6400333e-06 8.2893171e-06 -7.5585497e-06 -0.0065486758 0 19913200 -0.0065486847 -0.0065486847 1.1077943e-06 2.5707766e-06 8.0611441e-06 -7.3085377e-06 -0.0065486847 0 19913300 -0.0065486931 -0.0065486931 1.09151e-06 2.5037008e-06 7.8409193e-06 -7.0700901e-06 -0.0065486931 0 19913400 -0.0065487013 -0.0065487013 1.0748355e-06 2.4387361e-06 7.6283298e-06 -6.8425595e-06 -0.0065487013 0 19913500 -0.0065487091 -0.0065487091 1.0578504e-06 2.3758144e-06 7.4230764e-06 -6.6253396e-06 -0.0065487091 0 19913600 -0.0065487167 -0.0065487167 1.0406266e-06 2.3148697e-06 7.2248728e-06 -6.4178625e-06 -0.0065487167 0 19913700 -0.006548724 -0.006548724 1.0232288e-06 2.2558377e-06 7.033445e-06 -6.2195962e-06 -0.006548724 0 19913800 -0.006548731 -0.006548731 1.0057151e-06 2.1986562e-06 6.8485307e-06 -6.0300416e-06 -0.006548731 0 19913900 -0.0065487378 -0.0065487378 9.8813757e-07 2.1432646e-06 6.6698788e-06 -5.8487307e-06 -0.0065487378 0 19914000 -0.0065487444 -0.0065487444 9.7054287e-07 2.0896042e-06 6.4972488e-06 -5.6752244e-06 -0.0065487444 0 19914100 -0.0065487507 -0.0065487507 9.5297269e-07 2.0376181e-06 6.3304104e-06 -5.5091104e-06 -0.0065487507 0 19914200 -0.0065487569 -0.0065487569 9.3546417e-07 1.9872512e-06 6.1691428e-06 -5.3500015e-06 -0.0065487569 0 19914300 -0.0065487628 -0.0065487628 9.1805028e-07 1.93845e-06 6.0132346e-06 -5.1975338e-06 -0.0065487628 0 19914400 -0.0065487686 -0.0065487686 9.0076024e-07 1.8911627e-06 5.8624833e-06 -5.0513652e-06 -0.0065487686 0 19914500 -0.0065487742 -0.0065487742 8.8361979e-07 1.845339e-06 5.7166945e-06 -4.9111742e-06 -0.0065487742 0 19914600 -0.0065487796 -0.0065487796 8.6665158e-07 1.8009306e-06 5.5756821e-06 -4.7766579e-06 -0.0065487796 0 19914700 -0.0065487849 -0.0065487849 8.4987539e-07 1.7578903e-06 5.4392675e-06 -4.6475316e-06 -0.0065487849 0 19914800 -0.00654879 -0.00654879 8.3330841e-07 1.7161727e-06 5.3072795e-06 -4.523527e-06 -0.00654879 0 19914900 -0.0065487949 -0.0065487949 8.1696548e-07 1.6757337e-06 5.1795539e-06 -4.4043912e-06 -0.0065487949 0 19915000 -0.0065487998 -0.0065487998 8.0085931e-07 1.6365309e-06 5.0559332e-06 -4.2898861e-06 -0.0065487998 0 19915100 -0.0065488045 -0.0065488045 7.8500068e-07 1.5985229e-06 4.9362661e-06 -4.179787e-06 -0.0065488045 0 19915200 -0.006548809 -0.006548809 7.693986e-07 1.5616701e-06 4.8204077e-06 -4.073882e-06 -0.006548809 0 19915300 -0.0065488135 -0.0065488135 7.5406052e-07 1.525934e-06 4.7082187e-06 -3.9719711e-06 -0.0065488135 0 19915400 -0.0065488179 -0.0065488179 7.3899242e-07 1.4912773e-06 4.5995654e-06 -3.8738654e-06 -0.0065488179 0 19915500 -0.0065488221 -0.0065488221 7.2419905e-07 1.4576641e-06 4.4943197e-06 -3.7793867e-06 -0.0065488221 0 19915600 -0.0065488262 -0.0065488262 7.0968392e-07 1.4250597e-06 4.3923583e-06 -3.6883662e-06 -0.0065488262 0 19915700 -0.0065488303 -0.0065488303 6.9544956e-07 1.3934304e-06 4.2935629e-06 -3.6006446e-06 -0.0065488303 0 19915800 -0.0065488342 -0.0065488342 6.8149751e-07 1.362744e-06 4.1978198e-06 -3.5160713e-06 -0.0065488342 0 19915900 -0.0065488381 -0.0065488381 6.6782849e-07 1.3329689e-06 4.10502e-06 -3.4345035e-06 -0.0065488381 0 19916000 -0.0065488418 -0.0065488418 6.5444247e-07 1.3040751e-06 4.0150586e-06 -3.3558063e-06 -0.0065488418 0 19916100 -0.0065488455 -0.0065488455 6.4133874e-07 1.2760332e-06 3.9278349e-06 -3.2798519e-06 -0.0065488455 0 19916200 -0.0065488491 -0.0065488491 6.2851599e-07 1.248815e-06 3.8432519e-06 -3.206519e-06 -0.0065488491 0 19916300 -0.0065488527 -0.0065488527 6.1597238e-07 1.2223933e-06 3.7612167e-06 -3.1356929e-06 -0.0065488527 0 19916400 -0.0065488561 -0.0065488561 6.0370562e-07 1.1967418e-06 3.6816398e-06 -3.0672647e-06 -0.0065488561 0 19916500 -0.0065488595 -0.0065488595 5.9171298e-07 1.1718349e-06 3.6044352e-06 -3.0011312e-06 -0.0065488595 0 19916600 -0.0065488628 -0.0065488628 5.7999139e-07 1.1476482e-06 3.5295202e-06 -2.9371943e-06 -0.0065488628 0 19916700 -0.0065488661 -0.0065488661 5.6853745e-07 1.124158e-06 3.4568153e-06 -2.875361e-06 -0.0065488661 0 19916800 -0.0065488692 -0.0065488692 5.5734749e-07 1.1013414e-06 3.3862441e-06 -2.815543e-06 -0.0065488692 0 19916900 -0.0065488724 -0.0065488724 5.4641764e-07 1.0791763e-06 3.3177329e-06 -2.7576563e-06 -0.0065488724 0 19917000 -0.0065488754 -0.0065488754 5.3574377e-07 1.0576414e-06 3.2512111e-06 -2.7016212e-06 -0.0065488754 0 19917100 -0.0065488785 -0.0065488785 5.2532162e-07 1.036716e-06 3.1866105e-06 -2.6473617e-06 -0.0065488785 0 19917200 -0.0065488814 -0.0065488814 5.1514681e-07 1.0163804e-06 3.1238657e-06 -2.5948056e-06 -0.0065488814 0 19917300 -0.0065488843 -0.0065488843 5.052148e-07 9.9661522e-07 3.0629135e-06 -2.5438844e-06 -0.0065488843 0 19917400 -0.0065488872 -0.0065488872 4.9552099e-07 9.7740203e-07 3.0036934e-06 -2.4945325e-06 -0.0065488872 0 19917500 -0.00654889 -0.00654889 4.8606071e-07 9.5872292e-07 2.946147e-06 -2.4466878e-06 -0.00654889 0 19917600 -0.0065488927 -0.0065488927 4.7682922e-07 9.4056063e-07 2.8902179e-06 -2.4002909e-06 -0.0065488927 0 19917700 -0.0065488954 -0.0065488954 4.6782178e-07 9.2289846e-07 2.8358522e-06 -2.3552853e-06 -0.0065488954 0 19917800 -0.0065488981 -0.0065488981 4.5903361e-07 9.0572035e-07 2.7829976e-06 -2.3116171e-06 -0.0065488981 0 19917900 -0.0065489007 -0.0065489007 4.5045992e-07 8.8901072e-07 2.731604e-06 -2.2692349e-06 -0.0065489007 0 19918000 -0.0065489033 -0.0065489033 4.4209596e-07 8.7275458e-07 2.681623e-06 -2.2280897e-06 -0.0065489033 0 19918100 -0.0065489058 -0.0065489058 4.3393696e-07 8.5693743e-07 2.633008e-06 -2.1881346e-06 -0.0065489058 0 19918200 -0.0065489083 -0.0065489083 4.2597821e-07 8.415453e-07 2.5857142e-06 -2.1493249e-06 -0.0065489083 0 19918300 -0.0065489108 -0.0065489108 4.1821502e-07 8.2656467e-07 2.5396984e-06 -2.111618e-06 -0.0065489108 0 19918400 -0.0065489132 -0.0065489132 4.1064275e-07 8.119825e-07 2.4949189e-06 -2.0749732e-06 -0.0065489132 0 19918500 -0.0065489156 -0.0065489156 4.0325682e-07 7.9778619e-07 2.4513356e-06 -2.0393513e-06 -0.0065489156 0 19918600 -0.006548918 -0.006548918 3.9605268e-07 7.8396358e-07 2.4089097e-06 -2.0047152e-06 -0.006548918 0 19918700 -0.0065489203 -0.0065489203 3.8902588e-07 7.7050292e-07 2.367604e-06 -1.9710293e-06 -0.0065489203 0 19918800 -0.0065489226 -0.0065489226 3.82172e-07 7.5739288e-07 2.3273826e-06 -1.9382595e-06 -0.0065489226 0 19918900 -0.0065489248 -0.0065489248 3.7548671e-07 7.4462247e-07 2.2882107e-06 -1.906373e-06 -0.0065489248 0 19919000 -0.006548927 -0.006548927 3.6896576e-07 7.3218115e-07 2.250055e-06 -1.8753388e-06 -0.006548927 0 19919100 -0.0065489292 -0.0065489292 3.6260496e-07 7.2005867e-07 2.2128832e-06 -1.8451269e-06 -0.0065489292 0 19919200 -0.0065489314 -0.0065489314 3.5640021e-07 7.0824518e-07 2.1766642e-06 -1.8157087e-06 -0.0065489314 0 19919300 -0.0065489335 -0.0065489335 3.5034748e-07 6.9673112e-07 2.141368e-06 -1.7870567e-06 -0.0065489335 0 19919400 -0.0065489356 -0.0065489356 3.4444281e-07 6.855073e-07 2.1069658e-06 -1.7591447e-06 -0.0065489356 0 19919500 -0.0065489377 -0.0065489377 3.3868236e-07 6.745648e-07 2.0734296e-06 -1.7319473e-06 -0.0065489377 0 19919600 -0.0065489397 -0.0065489397 3.3306233e-07 6.6389502e-07 2.0407325e-06 -1.7054405e-06 -0.0065489397 0 19919700 -0.0065489417 -0.0065489417 3.2757903e-07 6.5348968e-07 2.0088485e-06 -1.6796011e-06 -0.0065489417 0 19919800 -0.0065489437 -0.0065489437 3.2222884e-07 6.433407e-07 1.9777525e-06 -1.6544067e-06 -0.0065489437 0 19919900 -0.0065489457 -0.0065489457 3.1700823e-07 6.3344038e-07 1.9474203e-06 -1.629836e-06 -0.0065489457 0 19920000 -0.0065489476 -0.0065489476 3.1191374e-07 6.2378117e-07 1.9178285e-06 -1.6058685e-06 -0.0065489476 0 19920100 -0.0065489496 -0.0065489496 3.0694202e-07 6.1435586e-07 1.8889547e-06 -1.5824845e-06 -0.0065489496 0 19920200 -0.0065489515 -0.0065489515 3.0208976e-07 6.0515742e-07 1.8607769e-06 -1.5596651e-06 -0.0065489515 0 19920300 -0.0065489533 -0.0065489533 2.9735376e-07 5.961791e-07 1.8332742e-06 -1.537392e-06 -0.0065489533 0 19920400 -0.0065489552 -0.0065489552 2.9273091e-07 5.8741434e-07 1.8064263e-06 -1.5156479e-06 -0.0065489552 0 19920500 -0.006548957 -0.006548957 2.8821814e-07 5.7885682e-07 1.7802135e-06 -1.4944159e-06 -0.006548957 0 19920600 -0.0065489588 -0.0065489588 2.8381248e-07 5.7050043e-07 1.7546169e-06 -1.4736798e-06 -0.0065489588 0 19920700 -0.0065489606 -0.0065489606 2.7951105e-07 5.6233923e-07 1.7296181e-06 -1.4534242e-06 -0.0065489606 0 19920800 -0.0065489624 -0.0065489624 2.7531103e-07 5.5436753e-07 1.7051995e-06 -1.433634e-06 -0.0065489624 0 19920900 -0.0065489641 -0.0065489641 2.7120966e-07 5.4657978e-07 1.6813441e-06 -1.4142949e-06 -0.0065489641 0 19921000 -0.0065489658 -0.0065489658 2.6720428e-07 5.3897064e-07 1.6580352e-06 -1.395393e-06 -0.0065489658 0 19921100 -0.0065489675 -0.0065489675 2.6329228e-07 5.3153494e-07 1.6352569e-06 -1.376915e-06 -0.0065489675 0 19921200 -0.0065489692 -0.0065489692 2.5947114e-07 5.2426767e-07 1.6129938e-06 -1.358848e-06 -0.0065489692 0 19921259 -0.0065489702 -0.0065489702 2.5725828e-07 5.2005701e-07 1.6000941e-06 -1.3483763e-06 -0.0065489702 0 Loop time of 44.0625 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654839460811 -0.00654897020016 -0.00654897021681 Force two-norm initial, final = 6.19545e-05 4.08117e-06 Force max component initial, final = 5.98351e-05 1.01637e-06 Final line search alpha, max atom move = 1 1.01637e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.624 | 39.624 | 39.624 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93584 | 0.93584 | 0.93584 | 0.0 | 2.12 Output | 0.044337 | 0.044337 | 0.044337 | 0.0 | 0.10 Modify | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.30 Other | | 3.326 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19921259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19921259 -0.0065443801 -0.0065443801 0.0062924577 -0.0030817231 0.00019129532 0.021767801 -0.0065443801 0 19921300 -0.0065444087 -0.0065444087 2.0865836e-05 -0.00044857921 -0.00012946147 0.00064063819 -0.0065444087 0 19921400 -0.0065444285 -0.0065444285 1.6066965e-06 6.2317104e-06 1.3275762e-05 -1.4687383e-05 -0.0065444285 0 19921500 -0.0065444472 -0.0065444472 1.6052935e-06 6.6053308e-06 1.2565503e-05 -1.4354954e-05 -0.0065444472 0 19921600 -0.006544465 -0.006544465 1.6018483e-06 6.4106874e-06 1.2178189e-05 -1.3783331e-05 -0.006544465 0 19921700 -0.0065444819 -0.0065444819 1.5953841e-06 6.2216727e-06 1.1806579e-05 -1.32421e-05 -0.0065444819 0 19921800 -0.0065444981 -0.0065444981 1.5862458e-06 6.0392908e-06 1.1448923e-05 -1.2729477e-05 -0.0065444981 0 19921900 -0.0065445134 -0.0065445134 1.574748e-06 5.8632966e-06 1.1104627e-05 -1.224368e-05 -0.0065445134 0 19922000 -0.006544528 -0.006544528 1.5611765e-06 5.6934511e-06 1.0773128e-05 -1.178305e-05 -0.006544528 0 19922100 -0.006544542 -0.006544542 1.5457907e-06 5.5295246e-06 1.0453891e-05 -1.1346044e-05 -0.006544542 0 19922200 -0.0065445553 -0.0065445553 1.5288258e-06 5.3712958e-06 1.0146405e-05 -1.0931224e-05 -0.0065445553 0 19922300 -0.0065445681 -0.0065445681 1.5104951e-06 5.2185523e-06 9.8501821e-06 -1.0537249e-05 -0.0065445681 0 19922400 -0.0065445803 -0.0065445803 1.4909919e-06 5.0710895e-06 9.5647576e-06 -1.0162871e-05 -0.0065445803 0 19922500 -0.006544592 -0.006544592 1.4704908e-06 4.9287106e-06 9.289688e-06 -9.8069261e-06 -0.006544592 0 19922600 -0.0065446032 -0.0065446032 1.44915e-06 4.7912264e-06 9.0245501e-06 -9.4683263e-06 -0.0065446032 0 19922700 -0.0065446139 -0.0065446139 1.4271123e-06 4.6584551e-06 8.7689395e-06 -9.1460577e-06 -0.0065446139 0 19922800 -0.0065446242 -0.0065446242 1.4045063e-06 4.5302215e-06 8.5224703e-06 -8.8391728e-06 -0.0065446242 0 19922900 -0.0065446341 -0.0065446341 1.3814482e-06 4.4063574e-06 8.2847737e-06 -8.5467866e-06 -0.0065446341 0 19923000 -0.0065446437 -0.0065446437 1.3580422e-06 4.286701e-06 8.0554974e-06 -8.2680717e-06 -0.0065446437 0 19923100 -0.0065446529 -0.0065446529 1.3343823e-06 4.1710965e-06 7.8343046e-06 -8.0022544e-06 -0.0065446529 0 19923200 -0.0065446617 -0.0065446617 1.3105524e-06 4.0593944e-06 7.6208735e-06 -7.7486108e-06 -0.0065446617 0 19923300 -0.0065446702 -0.0065446702 1.2866278e-06 3.9514506e-06 7.4148963e-06 -7.5064634e-06 -0.0065446702 0 19923400 -0.0065446785 -0.0065446785 1.2626759e-06 3.8471266e-06 7.2160786e-06 -7.2751775e-06 -0.0065446785 0 19923500 -0.0065446864 -0.0065446864 1.2387565e-06 3.7462895e-06 7.0241388e-06 -7.0541588e-06 -0.0065446864 0 19923600 -0.0065446941 -0.0065446941 1.2149229e-06 3.648811e-06 6.8388075e-06 -6.8428499e-06 -0.0065446941 0 19923700 -0.0065447015 -0.0065447015 1.1912222e-06 3.5545682e-06 6.659827e-06 -6.6407284e-06 -0.0065447015 0 19923800 -0.0065447087 -0.0065447087 1.1676963e-06 3.4634425e-06 6.4869504e-06 -6.4473041e-06 -0.0065447087 0 19923900 -0.0065447157 -0.0065447157 1.1443816e-06 3.3753202e-06 6.3199415e-06 -6.2621168e-06 -0.0065447157 0 19924000 -0.0065447224 -0.0065447224 1.1213104e-06 3.2900916e-06 6.1585741e-06 -6.0847345e-06 -0.0065447224 0 19924100 -0.006544729 -0.006544729 1.0985106e-06 3.2076515e-06 6.0026316e-06 -5.9147512e-06 -0.006544729 0 19924200 -0.0065447353 -0.0065447353 1.0760065e-06 3.1278986e-06 5.8519063e-06 -5.7517855e-06 -0.0065447353 0 19924300 -0.0065447415 -0.0065447415 1.0538188e-06 3.0507353e-06 5.7061996e-06 -5.5954786e-06 -0.0065447415 0 19924400 -0.0065447475 -0.0065447475 1.0319653e-06 2.9760681e-06 5.5653209e-06 -5.4454931e-06 -0.0065447475 0 19924500 -0.0065447534 -0.0065447534 1.010461e-06 2.9038067e-06 5.4290876e-06 -5.3015112e-06 -0.0065447534 0 19924600 -0.0065447591 -0.0065447591 9.8931838e-07 2.8338645e-06 5.2973247e-06 -5.163234e-06 -0.0065447591 0 19924700 -0.0065447646 -0.0065447646 9.6854756e-07 2.7661581e-06 5.1698643e-06 -5.0303797e-06 -0.0065447646 0 19924748 -0.0065447672 -0.0065447672 9.5891612e-07 2.7350855e-06 5.1113983e-06 -4.9697354e-06 -0.0065447672 0 Loop time of 15.3544 on 1 procs for 3489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065443800712 -0.00654476715926 -0.00654476715926 Force two-norm initial, final = 5.99351e-05 7.34984e-06 Force max component initial, final = 5.75578e-05 1.94996e-06 Final line search alpha, max atom move = 0.5 9.74981e-07 Iterations, force evaluations = 3489 3490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38936 | 0.38936 | 0.38936 | 0.0 | 2.54 Output | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.14 Modify | 0.003788 | 0.003788 | 0.003788 | 0.0 | 0.02 Other | | 1.063 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19924748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19924748 -0.0065402184 -0.0065402184 0.0063015337 -0.0028153016 0.00065272937 0.021067173 -0.0065402184 0 19924750 -0.0065402217 -0.0065402217 0.0054558917 -0.0030071583 0.000267644 0.019107189 -0.0065402217 0 Loop time of 0.023433 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654021837185 -0.00654022171831 -0.00654022171831 Force two-norm initial, final = 5.90773e-05 5.42561e-05 Force max component initial, final = 5.57281e-05 5.05431e-05 Final line search alpha, max atom move = 0.5 2.52716e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023161 | 0.023161 | 0.023161 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.02 Other | | 0.0001905 | | | 0.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19924750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19924750 -0.0065357929 -0.0065357929 0.011550224 -0.005976048 0.00089256866 0.039734152 -0.0065357929 0 19924800 -0.006535901 -0.006535901 1.1945301e-05 -0.00042331391 -5.3960401e-05 0.00051311021 -0.006535901 0 19924900 -0.0065359791 -0.0065359791 6.5317107e-07 2.360181e-05 2.7243301e-05 -4.8885598e-05 -0.0065359791 0 19925000 -0.0065360525 -0.0065360525 8.5925293e-07 2.3335415e-05 2.5877055e-05 -4.6634711e-05 -0.0065360525 0 19925100 -0.0065361214 -0.0065361214 1.0409103e-06 2.2505139e-05 2.4945449e-05 -4.4327857e-05 -0.0065361214 0 19925200 -0.0065361863 -0.0065361863 1.1991955e-06 2.1709976e-05 2.405654e-05 -4.2168929e-05 -0.0065361863 0 19925300 -0.0065362473 -0.0065362473 1.3364448e-06 2.0949447e-05 2.3206884e-05 -4.0146996e-05 -0.0065362473 0 19925400 -0.0065363049 -0.0065363049 1.4547723e-06 2.0221808e-05 2.2394458e-05 -3.8251949e-05 -0.0065363049 0 19925500 -0.0065363593 -0.0065363593 1.5560899e-06 1.9525415e-05 2.1617365e-05 -3.647451e-05 -0.0065363593 0 19925600 -0.0065364106 -0.0065364106 1.6421275e-06 1.885872e-05 2.0873818e-05 -3.4806155e-05 -0.0065364106 0 19925700 -0.0065364592 -0.0065364592 1.71445e-06 1.8220261e-05 2.0162138e-05 -3.3239049e-05 -0.0065364592 0 19925800 -0.0065365051 -0.0065365051 1.7744731e-06 1.7608663e-05 1.9480743e-05 -3.1765986e-05 -0.0065365051 0 19925900 -0.0065365487 -0.0065365487 1.8234776e-06 1.7022624e-05 1.8828141e-05 -3.0380332e-05 -0.0065365487 0 19926000 -0.00653659 -0.00653659 1.8626225e-06 1.6460918e-05 1.8202925e-05 -2.9075975e-05 -0.00653659 0 19926100 -0.0065366292 -0.0065366292 1.8929558e-06 1.5922384e-05 1.7603768e-05 -2.7847284e-05 -0.0065366292 0 19926200 -0.0065366665 -0.0065366665 1.9154259e-06 1.5405925e-05 1.7029416e-05 -2.6689064e-05 -0.0065366665 0 19926300 -0.006536702 -0.006536702 1.93089e-06 1.4910503e-05 1.6478685e-05 -2.5596519e-05 -0.006536702 0 19926400 -0.0065367358 -0.0065367358 1.9401237e-06 1.4435136e-05 1.5950456e-05 -2.4565221e-05 -0.0065367358 0 19926500 -0.006536768 -0.006536768 1.9438277e-06 1.3978894e-05 1.5443668e-05 -2.3591079e-05 -0.006536768 0 19926600 -0.0065367988 -0.0065367988 1.9426354e-06 1.3540894e-05 1.495732e-05 -2.2670308e-05 -0.0065367988 0 19926700 -0.0065368281 -0.0065368281 1.937119e-06 1.3120302e-05 1.4490462e-05 -2.1799407e-05 -0.0065368281 0 19926800 -0.0065368563 -0.0065368563 1.9277952e-06 1.2716324e-05 1.4042195e-05 -2.0975134e-05 -0.0065368563 0 19926900 -0.0065368832 -0.0065368832 1.9151305e-06 1.2328209e-05 1.3611668e-05 -2.0194486e-05 -0.0065368832 0 19927000 -0.0065369089 -0.0065369089 1.8995457e-06 1.1955244e-05 1.3198072e-05 -1.9454679e-05 -0.0065369089 0 19927100 -0.0065369336 -0.0065369336 1.8814202e-06 1.1596751e-05 1.280064e-05 -1.8753131e-05 -0.0065369336 0 19927200 -0.0065369574 -0.0065369574 1.8610959e-06 1.1252086e-05 1.2418647e-05 -1.8087445e-05 -0.0065369574 0 19927300 -0.0065369802 -0.0065369802 1.8388808e-06 1.0920638e-05 1.20514e-05 -1.7455396e-05 -0.0065369802 0 19927400 -0.0065370021 -0.0065370021 1.8150519e-06 1.0601826e-05 1.1698245e-05 -1.6854915e-05 -0.0065370021 0 19927500 -0.0065370232 -0.0065370232 1.7898582e-06 1.0295096e-05 1.1358558e-05 -1.628408e-05 -0.0065370232 0 19927600 -0.0065370436 -0.0065370436 1.7635234e-06 9.999924e-06 1.1031748e-05 -1.5741101e-05 -0.0065370436 0 19927700 -0.0065370632 -0.0065370632 1.7362482e-06 9.7158086e-06 1.0717251e-05 -1.5224315e-05 -0.0065370632 0 19927800 -0.0065370821 -0.0065370821 1.7082125e-06 9.442274e-06 1.0414533e-05 -1.4732169e-05 -0.0065370821 0 19927900 -0.0065371004 -0.0065371004 1.6795772e-06 9.1788671e-06 1.0123084e-05 -1.4263219e-05 -0.0065371004 0 19928000 -0.006537118 -0.006537118 1.6504861e-06 8.9251561e-06 9.8424198e-06 -1.3816118e-05 -0.006537118 0 19928100 -0.0065371351 -0.0065371351 1.6210675e-06 8.68073e-06 9.5720788e-06 -1.3389606e-05 -0.0065371351 0 19928200 -0.0065371517 -0.0065371517 1.5914355e-06 8.4451969e-06 9.3116219e-06 -1.2982512e-05 -0.0065371517 0 19928300 -0.0065371677 -0.0065371677 1.5616918e-06 8.2181834e-06 9.0606307e-06 -1.2593739e-05 -0.0065371677 0 19928400 -0.0065371832 -0.0065371832 1.5319263e-06 7.9993336e-06 8.8187066e-06 -1.2222261e-05 -0.0065371832 0 19928500 -0.0065371983 -0.0065371983 1.5022187e-06 7.7883079e-06 8.5854697e-06 -1.1867122e-05 -0.0065371983 0 19928600 -0.0065372129 -0.0065372129 1.472639e-06 7.5847826e-06 8.3605579e-06 -1.1527424e-05 -0.0065372129 0 19928700 -0.0065372272 -0.0065372272 1.443249e-06 7.3884488e-06 8.1436259e-06 -1.1202328e-05 -0.0065372272 0 19928800 -0.006537241 -0.006537241 1.4141025e-06 7.1990117e-06 7.9343443e-06 -1.0891048e-05 -0.006537241 0 19928900 -0.0065372544 -0.0065372544 1.3852467e-06 7.0161898e-06 7.732399e-06 -1.0592849e-05 -0.0065372544 0 19929000 -0.0065372675 -0.0065372675 1.3567222e-06 6.8397146e-06 7.5374902e-06 -1.0307038e-05 -0.0065372675 0 19929100 -0.0065372803 -0.0065372803 1.3285643e-06 6.6693295e-06 7.3493317e-06 -1.0032968e-05 -0.0065372803 0 19929200 -0.0065372927 -0.0065372927 1.3008028e-06 6.5047895e-06 7.1676503e-06 -9.7700314e-06 -0.0065372927 0 19929300 -0.0065373048 -0.0065373048 1.2734633e-06 6.3458605e-06 6.9921852e-06 -9.5176558e-06 -0.0065373048 0 19929400 -0.0065373166 -0.0065373166 1.2465671e-06 6.192319e-06 6.8226872e-06 -9.2753048e-06 -0.0065373166 0 19929500 -0.0065373281 -0.0065373281 1.2201319e-06 6.043951e-06 6.6589182e-06 -9.0424736e-06 -0.0065373281 0 19929600 -0.0065373394 -0.0065373394 1.194172e-06 5.9005524e-06 6.5006509e-06 -8.8186875e-06 -0.0065373394 0 19929700 -0.0065373504 -0.0065373504 1.1686987e-06 5.7619276e-06 6.3476679e-06 -8.6034995e-06 -0.0065373504 0 19929800 -0.0065373612 -0.0065373612 1.1437208e-06 5.62789e-06 6.1997613e-06 -8.3964888e-06 -0.0065373612 0 19929900 -0.0065373717 -0.0065373717 1.1192447e-06 5.4982606e-06 6.0567325e-06 -8.1972591e-06 -0.0065373717 0 19930000 -0.006537382 -0.006537382 1.0952745e-06 5.3728687e-06 5.9183914e-06 -8.0054366e-06 -0.006537382 0 19930100 -0.006537392 -0.006537392 1.0718127e-06 5.2515507e-06 5.7845563e-06 -7.8206689e-06 -0.006537392 0 19930200 -0.0065374019 -0.0065374019 1.0488599e-06 5.1341499e-06 5.6550533e-06 -7.6426234e-06 -0.0065374019 0 19930300 -0.0065374116 -0.0065374116 1.0264154e-06 5.0205165e-06 5.529716e-06 -7.4709862e-06 -0.0065374116 0 19930400 -0.006537421 -0.006537421 1.0044772e-06 4.9105071e-06 5.4083851e-06 -7.3054608e-06 -0.006537421 0 19930500 -0.0065374303 -0.0065374303 9.8304189e-07 4.8039842e-06 5.2909083e-06 -7.1457669e-06 -0.0065374303 0 19930600 -0.0065374394 -0.0065374394 9.6210544e-07 4.7008164e-06 5.1771395e-06 -6.9916396e-06 -0.0065374394 0 19930700 -0.0065374484 -0.0065374484 9.4166269e-07 4.6008776e-06 5.066939e-06 -6.8428285e-06 -0.0065374484 0 19930800 -0.0065374571 -0.0065374571 9.2170783e-07 4.504047e-06 4.9601728e-06 -6.6990963e-06 -0.0065374571 0 19930900 -0.0065374657 -0.0065374657 9.0223438e-07 4.410209e-06 4.8567128e-06 -6.5602187e-06 -0.0065374657 0 19931000 -0.0065374742 -0.0065374742 8.8323527e-07 4.3192527e-06 4.7564359e-06 -6.4259828e-06 -0.0065374742 0 19931100 -0.0065374825 -0.0065374825 8.6470301e-07 4.2310718e-06 4.6592246e-06 -6.2961873e-06 -0.0065374825 0 19931200 -0.0065374907 -0.0065374907 8.4662968e-07 4.1455643e-06 4.5649658e-06 -6.1706411e-06 -0.0065374907 0 19931300 -0.0065374987 -0.0065374987 8.2900702e-07 4.0626327e-06 4.4735514e-06 -6.049163e-06 -0.0065374987 0 19931400 -0.0065375066 -0.0065375066 8.1182656e-07 3.9821832e-06 4.3848775e-06 -5.931581e-06 -0.0065375066 0 19931500 -0.0065375143 -0.0065375143 7.9507956e-07 3.9041259e-06 4.2988448e-06 -5.8177319e-06 -0.0065375143 0 19931600 -0.006537522 -0.006537522 7.7875715e-07 3.8283746e-06 4.2153577e-06 -5.7074608e-06 -0.006537522 0 19931700 -0.0065375295 -0.0065375295 7.6285033e-07 3.7548465e-06 4.1343247e-06 -5.6006202e-06 -0.0065375295 0 19931800 -0.0065375368 -0.0065375368 7.4735001e-07 3.6834624e-06 4.0556579e-06 -5.4970703e-06 -0.0065375368 0 19931900 -0.0065375441 -0.0065375441 7.3224708e-07 3.6141459e-06 3.9792731e-06 -5.3966778e-06 -0.0065375441 0 19932000 -0.0065375513 -0.0065375513 7.1753241e-07 3.546824e-06 3.9050893e-06 -5.299316e-06 -0.0065375513 0 19932100 -0.0065375583 -0.0065375583 7.0319686e-07 3.4814263e-06 3.8330288e-06 -5.2048645e-06 -0.0065375583 0 19932200 -0.0065375653 -0.0065375653 6.8923138e-07 3.4178855e-06 3.7630171e-06 -5.1132085e-06 -0.0065375653 0 19932300 -0.0065375721 -0.0065375721 6.756269e-07 3.3561368e-06 3.6949825e-06 -5.0242386e-06 -0.0065375721 0 19932400 -0.0065375789 -0.0065375789 6.6237452e-07 3.296118e-06 3.6288563e-06 -4.9378507e-06 -0.0065375789 0 19932500 -0.0065375855 -0.0065375855 6.4946536e-07 3.2377693e-06 3.5645724e-06 -4.8539456e-06 -0.0065375855 0 19932600 -0.0065375921 -0.0065375921 6.3689069e-07 3.1810332e-06 3.5020672e-06 -4.7724284e-06 -0.0065375921 0 19932700 -0.0065375986 -0.0065375986 6.2464187e-07 3.1258546e-06 3.4412799e-06 -4.6932089e-06 -0.0065375986 0 19932800 -0.0065376049 -0.0065376049 6.1271042e-07 3.0721803e-06 3.3821518e-06 -4.6162009e-06 -0.0065376049 0 19932900 -0.0065376112 -0.0065376112 6.0108798e-07 3.0199596e-06 3.3246265e-06 -4.5413221e-06 -0.0065376112 0 19933000 -0.0065376174 -0.0065376174 5.8976634e-07 2.9691431e-06 3.2686499e-06 -4.468494e-06 -0.0065376174 0 19933100 -0.0065376236 -0.0065376236 5.7873745e-07 2.9196839e-06 3.2141699e-06 -4.3976414e-06 -0.0065376236 0 19933200 -0.0065376296 -0.0065376296 5.6799341e-07 2.8715366e-06 3.1611364e-06 -4.3286927e-06 -0.0065376296 0 19933300 -0.0065376356 -0.0065376356 5.5752647e-07 2.8246575e-06 3.1095012e-06 -4.2615793e-06 -0.0065376356 0 19933400 -0.0065376415 -0.0065376415 5.4732908e-07 2.7790047e-06 3.059218e-06 -4.1962355e-06 -0.0065376415 0 19933500 -0.0065376473 -0.0065376473 5.3739381e-07 2.7345378e-06 3.0102422e-06 -4.1325986e-06 -0.0065376473 0 19933600 -0.006537653 -0.006537653 5.2771343e-07 2.691218e-06 2.9625309e-06 -4.0706087e-06 -0.006537653 0 19933700 -0.0065376587 -0.0065376587 5.1828088e-07 2.6490078e-06 2.9160429e-06 -4.0102081e-06 -0.0065376587 0 19933800 -0.0065376643 -0.0065376643 5.0908925e-07 2.6078713e-06 2.8707383e-06 -3.9513419e-06 -0.0065376643 0 19933900 -0.0065376699 -0.0065376699 5.001318e-07 2.5677738e-06 2.826579e-06 -3.8939574e-06 -0.0065376699 0 19934000 -0.0065376753 -0.0065376753 4.9140197e-07 2.5286819e-06 2.7835281e-06 -3.8380041e-06 -0.0065376753 0 19934100 -0.0065376807 -0.0065376807 4.8289337e-07 2.4905635e-06 2.7415501e-06 -3.7834334e-06 -0.0065376807 0 19934200 -0.0065376861 -0.0065376861 4.7459974e-07 2.4533876e-06 2.7006108e-06 -3.7301991e-06 -0.0065376861 0 19934300 -0.0065376914 -0.0065376914 4.6651504e-07 2.4171243e-06 2.6606774e-06 -3.6782566e-06 -0.0065376914 0 19934400 -0.0065376966 -0.0065376966 4.5863334e-07 2.3817451e-06 2.6217181e-06 -3.6275632e-06 -0.0065376966 0 19934500 -0.0065377017 -0.0065377017 4.509489e-07 2.3472221e-06 2.5837025e-06 -3.5780778e-06 -0.0065377017 0 19934600 -0.0065377069 -0.0065377069 4.4345612e-07 2.3135287e-06 2.546601e-06 -3.5297613e-06 -0.0065377069 0 19934700 -0.0065377119 -0.0065377119 4.3614956e-07 2.2806391e-06 2.5103853e-06 -3.4825757e-06 -0.0065377119 0 19934750 -0.0065377144 -0.0065377144 4.3256445e-07 2.264488e-06 2.492601e-06 -3.4593956e-06 -0.0065377144 0 Loop time of 43.9531 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653579288159 -0.00653771435462 -0.00653771440456 Force two-norm initial, final = 0.000110321 7.06613e-06 Force max component initial, final = 0.000105112 1.75741e-06 Final line search alpha, max atom move = 1 1.75741e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.776 | 39.776 | 39.776 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0981 | 1.0981 | 1.0981 | 0.0 | 2.50 Output | 0.040205 | 0.040205 | 0.040205 | 0.0 | 0.09 Modify | 0.051381 | 0.051381 | 0.051381 | 0.0 | 0.12 Other | | 2.988 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19934750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19934750 -0.0065345672 -0.0065345672 0.004494287 -0.0021935445 0.00050023416 0.015176171 -0.0065345672 0 19934800 -0.0065345852 -0.0065345852 6.3321435e-06 -0.00016194252 -2.1078758e-05 0.00020201771 -0.0065345852 0 19934900 -0.0065346013 -0.0065346013 2.0495423e-06 9.9604006e-06 9.762843e-06 -1.3574617e-05 -0.0065346013 0 19935000 -0.0065346169 -0.0065346169 2.0097673e-06 9.8985257e-06 9.3328506e-06 -1.3202074e-05 -0.0065346169 0 19935100 -0.0065346318 -0.0065346318 1.9701231e-06 9.6145858e-06 9.0641796e-06 -1.2768396e-05 -0.0065346318 0 19935200 -0.0065346462 -0.0065346462 1.9303493e-06 9.3406859e-06 8.8059621e-06 -1.23556e-05 -0.0065346462 0 19935300 -0.0065346601 -0.0065346601 1.8905676e-06 9.0769178e-06 8.5572753e-06 -1.196249e-05 -0.0065346601 0 19935400 -0.0065346736 -0.0065346736 1.8508859e-06 8.822858e-06 8.31772e-06 -1.158792e-05 -0.0065346736 0 19935500 -0.0065346866 -0.0065346866 1.8113994e-06 8.5781008e-06 8.0869167e-06 -1.1230819e-05 -0.0065346866 0 19935600 -0.0065346993 -0.0065346993 1.7721916e-06 8.3422596e-06 7.8645032e-06 -1.0890188e-05 -0.0065346993 0 19935700 -0.0065347115 -0.0065347115 1.7333356e-06 8.1149653e-06 7.6501338e-06 -1.0565092e-05 -0.0065347115 0 19935800 -0.0065347234 -0.0065347234 1.694895e-06 7.8958656e-06 7.4434783e-06 -1.0254659e-05 -0.0065347234 0 19935900 -0.0065347349 -0.0065347349 1.6569248e-06 7.6846242e-06 7.2442215e-06 -9.9580713e-06 -0.0065347349 0 19936000 -0.0065347461 -0.0065347461 1.6194725e-06 7.4809201e-06 7.0520623e-06 -9.674565e-06 -0.0065347461 0 19936100 -0.006534757 -0.006534757 1.5825784e-06 7.2844466e-06 6.8667132e-06 -9.4034244e-06 -0.006534757 0 19936200 -0.0065347676 -0.0065347676 1.5462769e-06 7.0949108e-06 6.6878991e-06 -9.1439791e-06 -0.0065347676 0 19936300 -0.0065347779 -0.0065347779 1.5105965e-06 6.9120328e-06 6.5153575e-06 -8.8956007e-06 -0.0065347779 0 19936400 -0.006534788 -0.006534788 1.4755607e-06 6.7355451e-06 6.3488371e-06 -8.6577001e-06 -0.006534788 0 19936500 -0.0065347978 -0.0065347978 1.4411885e-06 6.5651921e-06 6.1880979e-06 -8.4297245e-06 -0.0065347978 0 19936600 -0.0065348073 -0.0065348073 1.4074948e-06 6.4007293e-06 6.0329102e-06 -8.2111549e-06 -0.0065348073 0 19936700 -0.0065348167 -0.0065348167 1.374491e-06 6.2419229e-06 5.8830543e-06 -8.0015041e-06 -0.0065348167 0 19936800 -0.0065348258 -0.0065348258 1.3421852e-06 6.0885494e-06 5.7383202e-06 -7.8003142e-06 -0.0065348258 0 19936900 -0.0065348347 -0.0065348347 1.3105824e-06 5.940395e-06 5.5985069e-06 -7.6071547e-06 -0.0065348347 0 19937000 -0.0065348435 -0.0065348435 1.2796853e-06 5.797255e-06 5.4634218e-06 -7.4216209e-06 -0.0065348435 0 19937100 -0.006534852 -0.006534852 1.2494943e-06 5.6589336e-06 5.3328809e-06 -7.2433317e-06 -0.006534852 0 19937200 -0.0065348604 -0.0065348604 1.2200076e-06 5.5252434e-06 5.2067079e-06 -7.0719286e-06 -0.0065348604 0 19937300 -0.0065348686 -0.0065348686 1.1912218e-06 5.396005e-06 5.0847339e-06 -6.9070736e-06 -0.0065348686 0 19937400 -0.0065348766 -0.0065348766 1.1631318e-06 5.2710467e-06 4.9667973e-06 -6.7484486e-06 -0.0065348766 0 19937500 -0.0065348845 -0.0065348845 1.1357313e-06 5.150204e-06 4.8527433e-06 -6.5957533e-06 -0.0065348845 0 19937600 -0.0065348923 -0.0065348923 1.1090128e-06 5.0333193e-06 4.7424236e-06 -6.4487046e-06 -0.0065348923 0 19937700 -0.0065348999 -0.0065348999 1.0829675e-06 4.9202417e-06 4.635696e-06 -6.3070353e-06 -0.0065348999 0 19937800 -0.0065349073 -0.0065349073 1.057586e-06 4.8108267e-06 4.5324245e-06 -6.1704933e-06 -0.0065349073 0 19937900 -0.0065349147 -0.0065349147 1.032858e-06 4.7049357e-06 4.4324785e-06 -6.0388401e-06 -0.0065349147 0 19938000 -0.0065349219 -0.0065349219 1.0087727e-06 4.6024359e-06 4.3357329e-06 -5.9118506e-06 -0.0065349219 0 19938100 -0.006534929 -0.006534929 9.8531868e-07 4.5032001e-06 4.2420678e-06 -5.7893119e-06 -0.006534929 0 19938200 -0.0065349359 -0.0065349359 9.6248401e-07 4.4071063e-06 4.1513683e-06 -5.6710225e-06 -0.0065349359 0 19938300 -0.0065349428 -0.0065349428 9.4025649e-07 4.3140374e-06 4.063524e-06 -5.556792e-06 -0.0065349428 0 19938400 -0.0065349495 -0.0065349495 9.1862364e-07 4.2238814e-06 3.9784294e-06 -5.4464398e-06 -0.0065349495 0 19938500 -0.0065349562 -0.0065349562 8.9757277e-07 4.1365305e-06 3.8959828e-06 -5.339795e-06 -0.0065349562 0 19938600 -0.0065349627 -0.0065349627 8.7709103e-07 4.0518817e-06 3.8160871e-06 -5.2366957e-06 -0.0065349627 0 19938700 -0.0065349692 -0.0065349692 8.5716544e-07 3.9698358e-06 3.7386488e-06 -5.1369883e-06 -0.0065349692 0 19938800 -0.0065349755 -0.0065349755 8.3778304e-07 3.8902979e-06 3.6635784e-06 -5.0405273e-06 -0.0065349755 0 19938900 -0.0065349818 -0.0065349818 8.1893083e-07 3.8131769e-06 3.5907899e-06 -4.9471743e-06 -0.0065349818 0 19939000 -0.006534988 -0.006534988 8.0059585e-07 3.7383851e-06 3.5202007e-06 -4.8567983e-06 -0.006534988 0 19939100 -0.006534994 -0.006534994 7.8276519e-07 3.6658387e-06 3.4517316e-06 -4.7692748e-06 -0.006534994 0 19939200 -0.006535 -0.006535 7.6542606e-07 3.5954569e-06 3.3853066e-06 -4.6844853e-06 -0.006535 0 19939300 -0.006535006 -0.006535006 7.4856579e-07 3.5271623e-06 3.3208524e-06 -4.6023174e-06 -0.006535006 0 19939400 -0.0065350118 -0.0065350118 7.3217183e-07 3.4608806e-06 3.2582991e-06 -4.5226643e-06 -0.0065350118 0 19939500 -0.0065350176 -0.0065350176 7.1623181e-07 3.3965404e-06 3.1975791e-06 -4.4454241e-06 -0.0065350176 0 19939600 -0.0065350233 -0.0065350233 7.0073356e-07 3.3340729e-06 3.1386278e-06 -4.3705001e-06 -0.0065350233 0 19939700 -0.0065350289 -0.0065350289 6.8566508e-07 3.2734124e-06 3.0813829e-06 -4.2978001e-06 -0.0065350289 0 19939800 -0.0065350345 -0.0065350345 6.7101456e-07 3.2144955e-06 3.0257847e-06 -4.2272365e-06 -0.0065350345 0 19939900 -0.00653504 -0.00653504 6.5677044e-07 3.1572613e-06 2.9717757e-06 -4.1587257e-06 -0.00653504 0 19940000 -0.0065350454 -0.0065350454 6.4292137e-07 3.1016514e-06 2.9193006e-06 -4.0921879e-06 -0.0065350454 0 19940100 -0.0065350508 -0.0065350508 6.2945623e-07 3.0476095e-06 2.8683065e-06 -4.0275472e-06 -0.0065350508 0 19940200 -0.0065350561 -0.0065350561 6.1636413e-07 2.9950815e-06 2.8187422e-06 -3.9647313e-06 -0.0065350561 0 19940300 -0.0065350613 -0.0065350613 6.0363444e-07 2.9440155e-06 2.7705587e-06 -3.9036709e-06 -0.0065350613 0 19940400 -0.0065350665 -0.0065350665 5.9125673e-07 2.8943615e-06 2.7237089e-06 -3.8443002e-06 -0.0065350665 0 19940500 -0.0065350716 -0.0065350716 5.7922087e-07 2.8460715e-06 2.6781473e-06 -3.7865562e-06 -0.0065350716 0 19940600 -0.0065350767 -0.0065350767 5.6751693e-07 2.7990992e-06 2.6338303e-06 -3.7303787e-06 -0.0065350767 0 19940700 -0.0065350817 -0.0065350817 5.5613524e-07 2.7534002e-06 2.5907158e-06 -3.6757103e-06 -0.0065350817 0 19940800 -0.0065350867 -0.0065350867 5.4506639e-07 2.7089316e-06 2.5487635e-06 -3.622496e-06 -0.0065350867 0 19940900 -0.0065350916 -0.0065350916 5.3430118e-07 2.6656523e-06 2.5079345e-06 -3.5706833e-06 -0.0065350916 0 19941000 -0.0065350965 -0.0065350965 5.2383067e-07 2.6235227e-06 2.4681914e-06 -3.5202221e-06 -0.0065350965 0 19941100 -0.0065351013 -0.0065351013 5.1364615e-07 2.5825046e-06 2.4294981e-06 -3.4710643e-06 -0.0065351013 0 19941200 -0.006535106 -0.006535106 5.0373917e-07 2.5425613e-06 2.3918201e-06 -3.4231639e-06 -0.006535106 0 19941300 -0.0065351108 -0.0065351108 4.9410148e-07 2.5036576e-06 2.3551237e-06 -3.3764769e-06 -0.0065351108 0 19941400 -0.0065351154 -0.0065351154 4.8472507e-07 2.4657593e-06 2.3193771e-06 -3.3309612e-06 -0.0065351154 0 19941500 -0.00653512 -0.00653512 4.7560216e-07 2.4288336e-06 2.2845491e-06 -3.2865763e-06 -0.00653512 0 19941600 -0.0065351246 -0.0065351246 4.6672518e-07 2.3928491e-06 2.2506101e-06 -3.2432837e-06 -0.0065351246 0 19941700 -0.0065351291 -0.0065351291 4.5808679e-07 2.3577754e-06 2.2175312e-06 -3.2010462e-06 -0.0065351291 0 19941800 -0.0065351336 -0.0065351336 4.4967987e-07 2.3235831e-06 2.1852848e-06 -3.1598282e-06 -0.0065351336 0 19941900 -0.0065351381 -0.0065351381 4.4149746e-07 2.290244e-06 2.1538442e-06 -3.1195958e-06 -0.0065351381 0 19942000 -0.0065351425 -0.0065351425 4.3353287e-07 2.257731e-06 2.1231838e-06 -3.0803162e-06 -0.0065351425 0 19942100 -0.0065351468 -0.0065351468 4.2577957e-07 2.2260178e-06 2.0932788e-06 -3.041958e-06 -0.0065351468 0 19942200 -0.0065351512 -0.0065351512 4.1823121e-07 2.1950793e-06 2.0641054e-06 -3.0044911e-06 -0.0065351512 0 19942300 -0.0065351555 -0.0065351555 4.1088167e-07 2.164891e-06 2.0356406e-06 -2.9678865e-06 -0.0065351555 0 19942400 -0.0065351597 -0.0065351597 4.03725e-07 2.1354294e-06 2.0078621e-06 -2.9321166e-06 -0.0065351597 0 19942500 -0.0065351639 -0.0065351639 3.9675541e-07 2.1066721e-06 1.9807487e-06 -2.8971545e-06 -0.0065351639 0 19942600 -0.0065351681 -0.0065351681 3.8996731e-07 2.0785971e-06 1.9542796e-06 -2.8629748e-06 -0.0065351681 0 19942700 -0.0065351722 -0.0065351722 3.8335528e-07 2.0511834e-06 1.9284351e-06 -2.8295527e-06 -0.0065351722 0 19942800 -0.0065351763 -0.0065351763 3.7691404e-07 2.0244108e-06 1.9031959e-06 -2.7968645e-06 -0.0065351763 0 19942900 -0.0065351804 -0.0065351804 3.706385e-07 1.9982595e-06 1.8785435e-06 -2.7648875e-06 -0.0065351804 0 19943000 -0.0065351844 -0.0065351844 3.6452373e-07 1.9727108e-06 1.8544601e-06 -2.7335998e-06 -0.0065351844 0 19943100 -0.0065351884 -0.0065351884 3.5856492e-07 1.9477464e-06 1.8309285e-06 -2.7029802e-06 -0.0065351884 0 19943200 -0.0065351924 -0.0065351924 3.5275743e-07 1.9233488e-06 1.807932e-06 -2.6730085e-06 -0.0065351924 0 19943300 -0.0065351963 -0.0065351963 3.4709679e-07 1.8995009e-06 1.7854546e-06 -2.6436651e-06 -0.0065351963 0 19943400 -0.0065352002 -0.0065352002 3.4157862e-07 1.8761863e-06 1.7634809e-06 -2.6149313e-06 -0.0065352002 0 19943500 -0.0065352041 -0.0065352041 3.3619871e-07 1.8533893e-06 1.7419958e-06 -2.586789e-06 -0.0065352041 0 19943600 -0.0065352079 -0.0065352079 3.3095297e-07 1.8310945e-06 1.7209849e-06 -2.5592206e-06 -0.0065352079 0 19943700 -0.0065352117 -0.0065352117 3.2583744e-07 1.8092873e-06 1.7004344e-06 -2.5322094e-06 -0.0065352117 0 19943800 -0.0065352155 -0.0065352155 3.2084828e-07 1.7879533e-06 1.6803307e-06 -2.5057391e-06 -0.0065352155 0 19943900 -0.0065352192 -0.0065352192 3.1598179e-07 1.7670788e-06 1.6606608e-06 -2.4797942e-06 -0.0065352192 0 19944000 -0.0065352229 -0.0065352229 3.1123434e-07 1.7466505e-06 1.6414122e-06 -2.4543597e-06 -0.0065352229 0 19944100 -0.0065352266 -0.0065352266 3.0660248e-07 1.7266556e-06 1.6225727e-06 -2.4294209e-06 -0.0065352266 0 19944200 -0.0065352303 -0.0065352303 3.0208281e-07 1.7070817e-06 1.6041306e-06 -2.4049638e-06 -0.0065352303 0 19944300 -0.0065352339 -0.0065352339 2.9767207e-07 1.6879167e-06 1.5860746e-06 -2.3809751e-06 -0.0065352339 0 19944400 -0.0065352375 -0.0065352375 2.9336709e-07 1.6691491e-06 1.5683938e-06 -2.3574416e-06 -0.0065352375 0 19944500 -0.0065352411 -0.0065352411 2.8916482e-07 1.6507677e-06 1.5510775e-06 -2.3343507e-06 -0.0065352411 0 19944600 -0.0065352446 -0.0065352446 2.8506227e-07 1.6327616e-06 1.5341155e-06 -2.3116903e-06 -0.0065352446 0 19944700 -0.0065352481 -0.0065352481 2.8105655e-07 1.6151204e-06 1.5174979e-06 -2.2894486e-06 -0.0065352481 0 19944750 -0.0065352499 -0.0065352499 2.7908914e-07 1.6064335e-06 1.5093152e-06 -2.2784813e-06 -0.0065352499 0 Loop time of 43.8407 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065345671819 -0.00653524985567 -0.0065352498906 Force two-norm initial, final = 4.26676e-05 5.90984e-06 Force max component initial, final = 4.0178e-05 1.31014e-06 Final line search alpha, max atom move = 1 1.31014e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.636 | 39.636 | 39.636 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93929 | 0.93929 | 0.93929 | 0.0 | 2.14 Output | 0.0034044 | 0.0034044 | 0.0034044 | 0.0 | 0.01 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.29 Other | | 3.133 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19944750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19944750 -0.0065325362 -0.0065325362 0.0039505347 -0.0010914555 0.00057340566 0.012369654 -0.0065325362 0 19944800 -0.0065325475 -0.0065325475 5.5474915e-06 -0.00011486341 -2.9732794e-05 0.00016123867 -0.0065325475 0 19944900 -0.0065325574 -0.0065325574 1.8635539e-06 7.8627735e-06 6.8939295e-06 -9.1660413e-06 -0.0065325574 0 19945000 -0.0065325669 -0.0065325669 1.8208043e-06 7.7911133e-06 6.6216897e-06 -8.9503902e-06 -0.0065325669 0 19945100 -0.0065325761 -0.0065325761 1.7789194e-06 7.5781879e-06 6.4406561e-06 -8.6820857e-06 -0.0065325761 0 19945200 -0.0065325851 -0.0065325851 1.7376626e-06 7.3725359e-06 6.2663295e-06 -8.4258775e-06 -0.0065325851 0 19945300 -0.0065325938 -0.0065325938 1.6970704e-06 7.1741833e-06 6.0981505e-06 -8.1811226e-06 -0.0065325938 0 19945400 -0.0065326022 -0.0065326022 1.6571734e-06 6.9828393e-06 5.9358755e-06 -7.9471946e-06 -0.0065326022 0 19945500 -0.0065326104 -0.0065326104 1.6179968e-06 6.798225e-06 5.7792723e-06 -7.7235068e-06 -0.0065326104 0 19945600 -0.0065326184 -0.0065326184 1.5795611e-06 6.6200735e-06 5.6281186e-06 -7.5095087e-06 -0.0065326184 0 19945700 -0.0065326262 -0.0065326262 1.5418825e-06 6.4481297e-06 5.4822015e-06 -7.3046839e-06 -0.0065326262 0 19945800 -0.0065326338 -0.0065326338 1.504973e-06 6.2821494e-06 5.3413172e-06 -7.1085476e-06 -0.0065326338 0 19945900 -0.0065326412 -0.0065326412 1.4688414e-06 6.1218987e-06 5.2052703e-06 -6.9206447e-06 -0.0065326412 0 19946000 -0.0065326484 -0.0065326484 1.4334935e-06 5.967154e-06 5.0738739e-06 -6.7405475e-06 -0.0065326484 0 19946100 -0.0065326555 -0.0065326555 1.3989319e-06 5.817701e-06 4.9469487e-06 -6.567854e-06 -0.0065326555 0 19946200 -0.0065326624 -0.0065326624 1.3651571e-06 5.6733346e-06 4.8243229e-06 -6.4021861e-06 -0.0065326624 0 19946300 -0.0065326691 -0.0065326691 1.3321674e-06 5.5338583e-06 4.705832e-06 -6.2431881e-06 -0.0065326691 0 19946400 -0.0065326757 -0.0065326757 1.2999589e-06 5.3990838e-06 4.5913181e-06 -6.0905254e-06 -0.0065326757 0 19946500 -0.0065326822 -0.0065326822 1.2685262e-06 5.268831e-06 4.48063e-06 -5.9438824e-06 -0.0065326822 0 19946600 -0.0065326885 -0.0065326885 1.2378625e-06 5.1429271e-06 4.3736228e-06 -5.8029624e-06 -0.0065326885 0 19946700 -0.0065326948 -0.0065326948 1.2079594e-06 5.0212063e-06 4.2701572e-06 -5.6674852e-06 -0.0065326948 0 19946800 -0.0065327009 -0.0065327009 1.1788077e-06 4.9035102e-06 4.1701e-06 -5.537187e-06 -0.0065327009 0 19946900 -0.0065327068 -0.0065327068 1.150397e-06 4.7896864e-06 4.0733232e-06 -5.4118185e-06 -0.0065327068 0 19947000 -0.0065327127 -0.0065327127 1.1227162e-06 4.6795893e-06 3.9797041e-06 -5.2911449e-06 -0.0065327127 0 19947100 -0.0065327185 -0.0065327185 1.0957533e-06 4.5730787e-06 3.889125e-06 -5.174944e-06 -0.0065327185 0 19947200 -0.0065327242 -0.0065327242 1.0694958e-06 4.4700207e-06 3.8014729e-06 -5.0630062e-06 -0.0065327242 0 19947300 -0.0065327298 -0.0065327298 1.0439308e-06 4.3702865e-06 3.7166393e-06 -4.9551333e-06 -0.0065327298 0 19947400 -0.0065327353 -0.0065327353 1.0190449e-06 4.2737526e-06 3.6345202e-06 -4.851138e-06 -0.0065327353 0 19947500 -0.0065327407 -0.0065327407 9.9482448e-07 4.1803007e-06 3.5550158e-06 -4.7508431e-06 -0.0065327407 0 19947600 -0.006532746 -0.006532746 9.7125548e-07 4.089817e-06 3.4780301e-06 -4.6540807e-06 -0.006532746 0 19947700 -0.0065327513 -0.0065327513 9.4832381e-07 4.0021925e-06 3.403471e-06 -4.5606921e-06 -0.0065327513 0 19947800 -0.0065327564 -0.0065327564 9.2601523e-07 3.9173225e-06 3.3312501e-06 -4.4705269e-06 -0.0065327564 0 19947900 -0.0065327615 -0.0065327615 9.0431543e-07 3.8351063e-06 3.2612826e-06 -4.3834426e-06 -0.0065327615 0 19948000 -0.0065327666 -0.0065327666 8.8321009e-07 3.7554476e-06 3.1934869e-06 -4.2993042e-06 -0.0065327666 0 19948100 -0.0065327715 -0.0065327715 8.626849e-07 3.6782536e-06 3.1277846e-06 -4.2179834e-06 -0.0065327715 0 19948200 -0.0065327764 -0.0065327764 8.4272562e-07 3.6034353e-06 3.0641005e-06 -4.1393589e-06 -0.0065327764 0 19948300 -0.0065327812 -0.0065327812 8.233181e-07 3.5309073e-06 3.0023623e-06 -4.0633153e-06 -0.0065327812 0 19948400 -0.006532786 -0.006532786 8.0444831e-07 3.4605874e-06 2.9425005e-06 -3.989743e-06 -0.006532786 0 19948500 -0.0065327907 -0.0065327907 7.8610238e-07 3.3923968e-06 2.8844483e-06 -3.918538e-06 -0.0065327907 0 19948600 -0.0065327954 -0.0065327954 7.6826658e-07 3.3262596e-06 2.8281416e-06 -3.8496015e-06 -0.0065327954 0 19948700 -0.0065328 -0.0065328 7.5092739e-07 3.262103e-06 2.7735187e-06 -3.7828395e-06 -0.0065328 0 19948800 -0.0065328045 -0.0065328045 7.3407149e-07 3.1998569e-06 2.7205203e-06 -3.7181627e-06 -0.0065328045 0 19948900 -0.006532809 -0.006532809 7.176858e-07 3.1394542e-06 2.6690893e-06 -3.655486e-06 -0.006532809 0 19949000 -0.0065328135 -0.0065328135 7.0175742e-07 3.08083e-06 2.6191709e-06 -3.5947286e-06 -0.0065328135 0 19949100 -0.0065328179 -0.0065328179 6.8627373e-07 3.0239222e-06 2.5707124e-06 -3.5358135e-06 -0.0065328179 0 19949200 -0.0065328222 -0.0065328222 6.7122234e-07 2.9686711e-06 2.5236632e-06 -3.4786672e-06 -0.0065328222 0 19949300 -0.0065328265 -0.0065328265 6.5659113e-07 2.915019e-06 2.4779744e-06 -3.42322e-06 -0.0065328265 0 19949400 -0.0065328308 -0.0065328308 6.4236821e-07 2.8629107e-06 2.4335991e-06 -3.3694051e-06 -0.0065328308 0 19949500 -0.006532835 -0.006532835 6.2854196e-07 2.8122929e-06 2.3904921e-06 -3.3171592e-06 -0.006532835 0 19949600 -0.0065328392 -0.0065328392 6.1510105e-07 2.7631146e-06 2.3486101e-06 -3.2664216e-06 -0.0065328392 0 19949700 -0.0065328433 -0.0065328433 6.0203439e-07 2.7153264e-06 2.3079112e-06 -3.2171345e-06 -0.0065328433 0 19949800 -0.0065328474 -0.0065328474 5.8933117e-07 2.668881e-06 2.2683553e-06 -3.1692428e-06 -0.0065328474 0 19949900 -0.0065328514 -0.0065328514 5.7698083e-07 2.6237328e-06 2.2299036e-06 -3.1226939e-06 -0.0065328514 0 19950000 -0.0065328554 -0.0065328554 5.6497309e-07 2.5798379e-06 2.1925188e-06 -3.0774374e-06 -0.0065328554 0 19950100 -0.0065328594 -0.0065328594 5.5329792e-07 2.537154e-06 2.156165e-06 -3.0334253e-06 -0.0065328594 0 19950200 -0.0065328633 -0.0065328633 5.4194556e-07 2.4956406e-06 2.1208078e-06 -2.9906117e-06 -0.0065328633 0 19950300 -0.0065328672 -0.0065328672 5.3090652e-07 2.4552584e-06 2.0864138e-06 -2.9489527e-06 -0.0065328672 0 19950400 -0.0065328711 -0.0065328711 5.2017153e-07 2.4159698e-06 2.0529511e-06 -2.9084063e-06 -0.0065328711 0 19950500 -0.0065328749 -0.0065328749 5.097316e-07 2.3777384e-06 2.0203887e-06 -2.8689324e-06 -0.0065328749 0 19950600 -0.0065328787 -0.0065328787 4.9957799e-07 2.3405294e-06 1.988697e-06 -2.8304925e-06 -0.0065328787 0 19950700 -0.0065328825 -0.0065328825 4.8970218e-07 2.304309e-06 1.9578474e-06 -2.7930499e-06 -0.0065328825 0 19950800 -0.0065328862 -0.0065328862 4.8009591e-07 2.2690449e-06 1.9278122e-06 -2.7565694e-06 -0.0065328862 0 19950900 -0.0065328899 -0.0065328899 4.7075115e-07 2.2347057e-06 1.8985649e-06 -2.7210172e-06 -0.0065328899 0 19951000 -0.0065328936 -0.0065328936 4.6166009e-07 2.2012614e-06 1.8700799e-06 -2.686361e-06 -0.0065328936 0 19951100 -0.0065328973 -0.0065328973 4.5281516e-07 2.1686829e-06 1.8423325e-06 -2.6525699e-06 -0.0065328973 0 19951200 -0.0065329009 -0.0065329009 4.4420901e-07 2.1369423e-06 1.815299e-06 -2.6196142e-06 -0.0065329009 0 19951300 -0.0065329045 -0.0065329045 4.358345e-07 2.1060126e-06 1.7889563e-06 -2.5874654e-06 -0.0065329045 0 19951400 -0.006532908 -0.006532908 4.2768469e-07 2.075868e-06 1.7632824e-06 -2.5560963e-06 -0.006532908 0 19951500 -0.0065329115 -0.0065329115 4.1975286e-07 2.0464832e-06 1.7382561e-06 -2.5254807e-06 -0.0065329115 0 19951600 -0.006532915 -0.006532915 4.120325e-07 2.0178343e-06 1.7138566e-06 -2.4955934e-06 -0.006532915 0 19951700 -0.0065329185 -0.0065329185 4.0451726e-07 1.9898978e-06 1.6900643e-06 -2.4664103e-06 -0.0065329185 0 19951800 -0.006532922 -0.006532922 3.9720104e-07 1.9626514e-06 1.6668601e-06 -2.4379084e-06 -0.006532922 0 19951900 -0.0065329254 -0.0065329254 3.9007785e-07 1.9360734e-06 1.6442254e-06 -2.4100652e-06 -0.0065329254 0 19952000 -0.0065329288 -0.0065329288 3.8314195e-07 1.9101429e-06 1.6221425e-06 -2.3828596e-06 -0.0065329288 0 19952100 -0.0065329322 -0.0065329322 3.7638773e-07 1.8848398e-06 1.6005943e-06 -2.3562709e-06 -0.0065329322 0 19952200 -0.0065329355 -0.0065329355 3.6980978e-07 1.8601446e-06 1.5795642e-06 -2.3302795e-06 -0.0065329355 0 19952300 -0.0065329388 -0.0065329388 3.6340284e-07 1.8360386e-06 1.5590362e-06 -2.3048663e-06 -0.0065329388 0 19952400 -0.0065329421 -0.0065329421 3.5716182e-07 1.8125037e-06 1.5389949e-06 -2.2800132e-06 -0.0065329421 0 19952500 -0.0065329454 -0.0065329454 3.5108177e-07 1.7895224e-06 1.5194255e-06 -2.2557026e-06 -0.0065329454 0 19952600 -0.0065329486 -0.0065329486 3.4515793e-07 1.7670778e-06 1.5003136e-06 -2.2319176e-06 -0.0065329486 0 19952700 -0.0065329519 -0.0065329519 3.3938563e-07 1.7451537e-06 1.4816453e-06 -2.2086421e-06 -0.0065329519 0 19952800 -0.0065329551 -0.0065329551 3.3376041e-07 1.7237344e-06 1.4634072e-06 -2.1858603e-06 -0.0065329551 0 19952900 -0.0065329583 -0.0065329583 3.282779e-07 1.7028046e-06 1.4455864e-06 -2.1635573e-06 -0.0065329583 0 19953000 -0.0065329614 -0.0065329614 3.2293389e-07 1.6823498e-06 1.4281705e-06 -2.1417186e-06 -0.0065329614 0 19953100 -0.0065329646 -0.0065329646 3.1772431e-07 1.6623558e-06 1.4111473e-06 -2.1203301e-06 -0.0065329646 0 19953200 -0.0065329677 -0.0065329677 3.1264518e-07 1.6428089e-06 1.3945053e-06 -2.0993786e-06 -0.0065329677 0 19953300 -0.0065329708 -0.0065329708 3.0769266e-07 1.6236959e-06 1.3782332e-06 -2.0788511e-06 -0.0065329708 0 19953400 -0.0065329739 -0.0065329739 3.0286307e-07 1.6050041e-06 1.3623201e-06 -2.058735e-06 -0.0065329739 0 19953500 -0.0065329769 -0.0065329769 2.9815278e-07 1.5867212e-06 1.3467555e-06 -2.0390183e-06 -0.0065329769 0 19953600 -0.00653298 -0.00653298 2.9355832e-07 1.5688352e-06 1.3315293e-06 -2.0196895e-06 -0.00653298 0 19953700 -0.006532983 -0.006532983 2.8907632e-07 1.5513347e-06 1.3166317e-06 -2.0007374e-06 -0.006532983 0 19953800 -0.006532986 -0.006532986 2.8470348e-07 1.5342085e-06 1.3020532e-06 -1.9821512e-06 -0.006532986 0 19953900 -0.006532989 -0.006532989 2.8043668e-07 1.5174459e-06 1.2877846e-06 -1.9639204e-06 -0.006532989 0 19954000 -0.0065329919 -0.0065329919 2.762728e-07 1.5010364e-06 1.2738171e-06 -1.9460352e-06 -0.0065329919 0 19954100 -0.0065329949 -0.0065329949 2.722089e-07 1.4849702e-06 1.2601422e-06 -1.9284857e-06 -0.0065329949 0 19954200 -0.0065329978 -0.0065329978 2.6824209e-07 1.4692373e-06 1.2467515e-06 -1.9112626e-06 -0.0065329978 0 19954300 -0.0065330007 -0.0065330007 2.6436959e-07 1.4538286e-06 1.2336371e-06 -1.8943569e-06 -0.0065330007 0 19954400 -0.0065330036 -0.0065330036 2.6058868e-07 1.4387348e-06 1.2207911e-06 -1.8777598e-06 -0.0065330036 0 19954500 -0.0065330064 -0.0065330064 2.5689675e-07 1.4239471e-06 1.2082062e-06 -1.8614631e-06 -0.0065330064 0 19954600 -0.0065330093 -0.0065330093 2.5329127e-07 1.4094572e-06 1.195875e-06 -1.8454584e-06 -0.0065330093 0 19954700 -0.0065330121 -0.0065330121 2.4976977e-07 1.3952567e-06 1.1837906e-06 -1.829738e-06 -0.0065330121 0 19954750 -0.0065330135 -0.0065330135 2.4803978e-07 1.3882625e-06 1.1778388e-06 -1.821982e-06 -0.0065330135 0 Loop time of 43.7667 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653253623077 -0.00653301351413 -0.00653301354231 Force two-norm initial, final = 3.44586e-05 5.30803e-06 Force max component initial, final = 3.27589e-05 1.08136e-06 Final line search alpha, max atom move = 1 1.08136e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.985 | 39.985 | 39.985 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83571 | 0.83571 | 0.83571 | 0.0 | 1.91 Output | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.05 Modify | 0.051566 | 0.051566 | 0.051566 | 0.0 | 0.12 Other | | 2.875 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19954750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19954750 -0.0065313627 -0.0065313627 0.0024290233 -0.0012617514 0.00029028664 0.0082585347 -0.0065313627 0 19954800 -0.0065313687 -0.0065313687 3.8179674e-06 -8.9599392e-05 -1.0749623e-05 0.00011180292 -0.0065313687 0 19954900 -0.0065313747 -0.0065313747 1.5058912e-06 5.7976801e-06 4.7746701e-06 -6.0546764e-06 -0.0065313747 0 19955000 -0.0065313806 -0.0065313806 1.4690745e-06 5.7748565e-06 4.5668717e-06 -5.9345048e-06 -0.0065313806 0 19955100 -0.0065313863 -0.0065313863 1.4332496e-06 5.6265677e-06 4.4492787e-06 -5.7760975e-06 -0.0065313863 0 19955200 -0.0065313918 -0.0065313918 1.39824e-06 5.4830478e-06 4.3359516e-06 -5.6242794e-06 -0.0065313918 0 19955300 -0.0065313973 -0.0065313973 1.3640434e-06 5.3444073e-06 4.2264524e-06 -5.4787296e-06 -0.0065313973 0 19955400 -0.0065314026 -0.0065314026 1.3306557e-06 5.210461e-06 4.1206362e-06 -5.3391302e-06 -0.0065314026 0 19955500 -0.0065314078 -0.0065314078 1.2980713e-06 5.0810308e-06 4.0183651e-06 -5.205182e-06 -0.0065314078 0 19955600 -0.0065314129 -0.0065314129 1.2662829e-06 4.9559456e-06 3.9195064e-06 -5.0766033e-06 -0.0065314129 0 19955700 -0.0065314179 -0.0065314179 1.2352819e-06 4.8350415e-06 3.8239328e-06 -4.9531285e-06 -0.0065314179 0 19955800 -0.0065314228 -0.0065314228 1.2050588e-06 4.7181613e-06 3.7315222e-06 -4.8345072e-06 -0.0065314228 0 19955900 -0.0065314276 -0.0065314276 1.1756027e-06 4.6051541e-06 3.6421572e-06 -4.7205032e-06 -0.0065314276 0 19956000 -0.0065314323 -0.0065314323 1.1469023e-06 4.4958752e-06 3.5557253e-06 -4.6108936e-06 -0.0065314323 0 19956100 -0.0065314369 -0.0065314369 1.1189453e-06 4.3901856e-06 3.4721184e-06 -4.5054682e-06 -0.0065314369 0 19956200 -0.0065314414 -0.0065314414 1.0917188e-06 4.2879522e-06 3.3912324e-06 -4.4040281e-06 -0.0065314414 0 19956300 -0.0065314459 -0.0065314459 1.0652096e-06 4.189047e-06 3.3129676e-06 -4.3063858e-06 -0.0065314459 0 19956400 -0.0065314503 -0.0065314503 1.0394039e-06 4.0933471e-06 3.2372283e-06 -4.2123638e-06 -0.0065314503 0 19956500 -0.0065314546 -0.0065314546 1.0142876e-06 4.0007347e-06 3.1639223e-06 -4.1217943e-06 -0.0065314546 0 19956600 -0.0065314589 -0.0065314589 9.8984642e-07 3.9110966e-06 3.0929612e-06 -4.0345185e-06 -0.0065314589 0 19956700 -0.0065314631 -0.0065314631 9.6606585e-07 3.8243241e-06 3.0242599e-06 -3.9503864e-06 -0.0065314631 0 19956800 -0.0065314672 -0.0065314672 9.4293127e-07 3.7403127e-06 2.9577367e-06 -3.8692556e-06 -0.0065314672 0 19956900 -0.0065314713 -0.0065314713 9.2042796e-07 3.6589621e-06 2.8933132e-06 -3.7909915e-06 -0.0065314713 0 19957000 -0.0065314753 -0.0065314753 8.9854123e-07 3.5801761e-06 2.8309139e-06 -3.7154664e-06 -0.0065314753 0 19957100 -0.0065314792 -0.0065314792 8.7725634e-07 3.5038621e-06 2.7704663e-06 -3.6425593e-06 -0.0065314792 0 19957200 -0.0065314831 -0.0065314831 8.5655866e-07 3.429931e-06 2.7119005e-06 -3.5721555e-06 -0.0065314831 0 19957300 -0.006531487 -0.006531487 8.3643364e-07 3.3582975e-06 2.6551495e-06 -3.5041461e-06 -0.006531487 0 19957400 -0.0065314908 -0.0065314908 8.1686684e-07 3.2888793e-06 2.600149e-06 -3.4384278e-06 -0.0065314908 0 19957500 -0.0065314946 -0.0065314946 7.9784397e-07 3.2215976e-06 2.5468368e-06 -3.3749024e-06 -0.0065314946 0 19957600 -0.0065314983 -0.0065314983 7.793509e-07 3.1563764e-06 2.4951533e-06 -3.313477e-06 -0.0065314983 0 19957700 -0.006531502 -0.006531502 7.6137372e-07 3.0931428e-06 2.4450412e-06 -3.2540628e-06 -0.006531502 0 19957800 -0.0065315056 -0.0065315056 7.4389867e-07 3.0318265e-06 2.3964453e-06 -3.1965757e-06 -0.0065315056 0 19957900 -0.0065315092 -0.0065315092 7.2691227e-07 2.9723601e-06 2.3493125e-06 -3.1409358e-06 -0.0065315092 0 19958000 -0.0065315127 -0.0065315127 7.1040121e-07 2.9146787e-06 2.3035918e-06 -3.0870668e-06 -0.0065315127 0 19958100 -0.0065315163 -0.0065315163 6.9435247e-07 2.8587199e-06 2.259234e-06 -3.0348965e-06 -0.0065315163 0 19958200 -0.0065315198 -0.0065315198 6.7875327e-07 2.8044236e-06 2.2161919e-06 -2.9843557e-06 -0.0065315198 0 19958300 -0.0065315232 -0.0065315232 6.6359106e-07 2.7517322e-06 2.1744199e-06 -2.9353789e-06 -0.0065315232 0 19958400 -0.0065315266 -0.0065315266 6.4885356e-07 2.7005899e-06 2.1338743e-06 -2.8879035e-06 -0.0065315266 0 19958500 -0.00653153 -0.00653153 6.3452879e-07 2.6509433e-06 2.0945129e-06 -2.8418699e-06 -0.00653153 0 19958600 -0.0065315333 -0.0065315333 6.20605e-07 2.602741e-06 2.0562952e-06 -2.7972212e-06 -0.0065315333 0 19958700 -0.0065315367 -0.0065315367 6.0707071e-07 2.5559334e-06 2.019182e-06 -2.7539033e-06 -0.0065315367 0 19958800 -0.00653154 -0.00653154 5.9391475e-07 2.5104729e-06 1.9831358e-06 -2.7118645e-06 -0.00653154 0 19958900 -0.0065315432 -0.0065315432 5.8112617e-07 2.4663135e-06 1.9481203e-06 -2.6710553e-06 -0.0065315432 0 19959000 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-0.0065315744 4.7123311e-07 2.0873269e-06 1.6475828e-06 -2.3212104e-06 -0.0065315744 0 19960000 -0.0065315773 -0.0065315773 4.6184016e-07 2.0548952e-06 1.6218636e-06 -2.2912383e-06 -0.0065315773 0 19960100 -0.0065315803 -0.0065315803 4.5270379e-07 2.0233298e-06 1.5968314e-06 -2.2620498e-06 -0.0065315803 0 19960200 -0.0065315832 -0.0065315832 4.4381634e-07 1.9926025e-06 1.5724639e-06 -2.2336174e-06 -0.0065315832 0 19960300 -0.0065315862 -0.0065315862 4.3517039e-07 1.962686e-06 1.5487396e-06 -2.2059144e-06 -0.0065315862 0 19960400 -0.006531589 -0.006531589 4.267587e-07 1.933554e-06 1.5256377e-06 -2.1789157e-06 -0.006531589 0 19960500 -0.0065315919 -0.0065315919 4.185743e-07 1.9051814e-06 1.5031383e-06 -2.1525968e-06 -0.0065315919 0 19960600 -0.0065315948 -0.0065315948 4.1061037e-07 1.8775436e-06 1.4812219e-06 -2.1269344e-06 -0.0065315948 0 19960700 -0.0065315976 -0.0065315976 4.0286034e-07 1.8506173e-06 1.45987e-06 -2.1019062e-06 -0.0065315976 0 19960800 -0.0065316004 -0.0065316004 3.9531778e-07 1.8243796e-06 1.4390645e-06 -2.0774907e-06 -0.0065316004 0 19960900 -0.0065316032 -0.0065316032 3.8797652e-07 1.7988087e-06 1.4187882e-06 -2.0536673e-06 -0.0065316032 0 19961000 -0.006531606 -0.006531606 3.8083054e-07 1.7738835e-06 1.3990243e-06 -2.0304162e-06 -0.006531606 0 19961100 -0.0065316088 -0.0065316088 3.7387399e-07 1.7495837e-06 1.3797567e-06 -2.0077184e-06 -0.0065316088 0 19961200 -0.0065316115 -0.0065316115 3.6710122e-07 1.7258896e-06 1.3609698e-06 -1.9855557e-06 -0.0065316115 0 19961300 -0.0065316143 -0.0065316143 3.6050675e-07 1.7027822e-06 1.3426486e-06 -1.9639105e-06 -0.0065316143 0 19961400 -0.006531617 -0.006531617 3.5408526e-07 1.6802432e-06 1.3247786e-06 -1.942766e-06 -0.006531617 0 19961500 -0.0065316197 -0.0065316197 3.478316e-07 1.658255e-06 1.3073458e-06 -1.922106e-06 -0.0065316197 0 19961600 -0.0065316223 -0.0065316223 3.4174076e-07 1.6368005e-06 1.2903367e-06 -1.901915e-06 -0.0065316223 0 19961700 -0.006531625 -0.006531625 3.3580791e-07 1.6158634e-06 1.2737382e-06 -1.8821779e-06 -0.006531625 0 19961800 -0.0065316276 -0.0065316276 3.3002836e-07 1.5954276e-06 1.2575378e-06 -1.8628803e-06 -0.0065316276 0 19961900 -0.0065316303 -0.0065316303 3.2439756e-07 1.5754779e-06 1.2417233e-06 -1.8440085e-06 -0.0065316303 0 19962000 -0.0065316329 -0.0065316329 3.189111e-07 1.5559995e-06 1.2262829e-06 -1.8255491e-06 -0.0065316329 0 19962100 -0.0065316355 -0.0065316355 3.1356471e-07 1.5369781e-06 1.2112053e-06 -1.8074892e-06 -0.0065316355 0 19962200 -0.006531638 -0.006531638 3.0835425e-07 1.5183998e-06 1.1964795e-06 -1.7898165e-06 -0.006531638 0 19962300 -0.0065316406 -0.0065316406 3.0327573e-07 1.5002513e-06 1.1820951e-06 -1.7725192e-06 -0.0065316406 0 19962400 -0.0065316432 -0.0065316432 2.9832524e-07 1.4825198e-06 1.1680416e-06 -1.7555857e-06 -0.0065316432 0 19962500 -0.0065316457 -0.0065316457 2.9349905e-07 1.4651928e-06 1.1543094e-06 -1.7390051e-06 -0.0065316457 0 19962600 -0.0065316482 -0.0065316482 2.8879348e-07 1.4482583e-06 1.1408888e-06 -1.7227666e-06 -0.0065316482 0 19962700 -0.0065316507 -0.0065316507 2.8420502e-07 1.4317046e-06 1.1277706e-06 -1.7068602e-06 -0.0065316507 0 19962800 -0.0065316532 -0.0065316532 2.7973024e-07 1.4155206e-06 1.114946e-06 -1.6912758e-06 -0.0065316532 0 19962900 -0.0065316557 -0.0065316557 2.7536583e-07 1.3996953e-06 1.1024062e-06 -1.676004e-06 -0.0065316557 0 19963000 -0.0065316582 -0.0065316582 2.7110857e-07 1.3842184e-06 1.090143e-06 -1.6610357e-06 -0.0065316582 0 19963100 -0.0065316606 -0.0065316606 2.6695536e-07 1.3690796e-06 1.0781483e-06 -1.6463619e-06 -0.0065316606 0 19963200 -0.0065316631 -0.0065316631 2.6290318e-07 1.3542692e-06 1.0664144e-06 -1.6319741e-06 -0.0065316631 0 19963300 -0.0065316655 -0.0065316655 2.5894911e-07 1.3397776e-06 1.0549338e-06 -1.6178641e-06 -0.0065316655 0 19963400 -0.0065316679 -0.0065316679 2.5509031e-07 1.3255958e-06 1.043699e-06 -1.6040239e-06 -0.0065316679 0 19963500 -0.0065316703 -0.0065316703 2.5132406e-07 1.3117149e-06 1.0327032e-06 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-0.0065316913 0 19964500 -0.0065316936 -0.0065316936 2.1820609e-07 1.1877002e-06 9.3449412e-07 -1.4675761e-06 -0.0065316936 0 19964600 -0.0065316959 -0.0065316959 2.1529949e-07 1.1766206e-06 9.2572291e-07 -1.4564451e-06 -0.0065316959 0 19964700 -0.0065316981 -0.0065316981 2.1245849e-07 1.1657556e-06 9.1712211e-07 -1.4455022e-06 -0.0065316981 0 19964750 -0.0065316992 -0.0065316992 2.1106202e-07 1.1604017e-06 9.1288417e-07 -1.4400998e-06 -0.0065316992 0 Loop time of 43.7775 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653136272185 -0.00653169922609 -0.00653169924853 Force two-norm initial, final = 2.3515e-05 4.73645e-06 Force max component initial, final = 2.18778e-05 9.2641e-07 Final line search alpha, max atom move = 1 9.2641e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86926 | 0.86926 | 0.86926 | 0.0 | 1.99 Output | 0.04012 | 0.04012 | 0.04012 | 0.0 | 0.09 Modify | 0.088297 | 0.088297 | 0.088297 | 0.0 | 0.20 Other | | 3.524 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19964750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19964750 -0.0065308346 -0.0065308346 0.0012867596 -0.0011365122 0.00010522653 0.0048915645 -0.0065308346 0 19964800 -0.0065308375 -0.0065308375 2.2885221e-06 -6.2770109e-05 4.3731665e-07 6.9198358e-05 -0.0065308375 0 19964900 -0.006530841 -0.006530841 1.0294074e-06 3.7463762e-06 2.9839928e-06 -3.6421468e-06 -0.006530841 0 19965000 -0.0065308445 -0.0065308445 1.0039384e-06 3.7568857e-06 2.8419529e-06 -3.5870233e-06 -0.0065308445 0 19965100 -0.0065308479 -0.0065308479 9.7924803e-07 3.669475e-06 2.775354e-06 -3.5070849e-06 -0.0065308479 0 19965200 -0.0065308512 -0.0065308512 9.5522438e-07 3.5846602e-06 2.7111288e-06 -3.4301158e-06 -0.0065308512 0 19965300 -0.0065308545 -0.0065308545 9.3185314e-07 3.5025815e-06 2.6489667e-06 -3.3559888e-06 -0.0065308545 0 19965400 -0.0065308577 -0.0065308577 9.0911989e-07 3.4231406e-06 2.5887933e-06 -3.2845742e-06 -0.0065308577 0 19965500 -0.0065308609 -0.0065308609 8.8701014e-07 3.3462422e-06 2.5305373e-06 -3.2157491e-06 -0.0065308609 0 19965600 -0.0065308641 -0.0065308641 8.6550939e-07 3.2717948e-06 2.4741304e-06 -3.1493971e-06 -0.0065308641 0 19965700 -0.0065308672 -0.0065308672 8.4460312e-07 3.1997105e-06 2.4195068e-06 -3.0854079e-06 -0.0065308672 0 19965800 -0.0065308703 -0.0065308703 8.2427693e-07 3.1299046e-06 2.3666031e-06 -3.023677e-06 -0.0065308703 0 19965900 -0.0065308733 -0.0065308733 8.0451646e-07 3.0622959e-06 2.3153586e-06 -2.964105e-06 -0.0065308733 0 19966000 -0.0065308763 -0.0065308763 7.8530748e-07 2.9968059e-06 2.2657144e-06 -2.9065979e-06 -0.0065308763 0 19966100 -0.0065308792 -0.0065308792 7.666359e-07 2.9333597e-06 2.2176143e-06 -2.8510663e-06 -0.0065308792 0 19966200 -0.0065308822 -0.0065308822 7.484878e-07 2.8718847e-06 2.171004e-06 -2.7974253e-06 -0.0065308822 0 19966300 -0.0065308851 -0.0065308851 7.3084944e-07 2.8123113e-06 2.1258312e-06 -2.7455942e-06 -0.0065308851 0 19966400 -0.0065308879 -0.0065308879 7.137073e-07 2.7545727e-06 2.0820457e-06 -2.6954965e-06 -0.0065308879 0 19966500 -0.0065308908 -0.0065308908 6.9704801e-07 2.6986043e-06 2.0395991e-06 -2.6470594e-06 -0.0065308908 0 19966600 -0.0065308936 -0.0065308936 6.8085851e-07 2.6443442e-06 1.9984447e-06 -2.6002134e-06 -0.0065308936 0 19966700 -0.0065308963 -0.0065308963 6.6512591e-07 2.5917328e-06 1.9585378e-06 -2.5548928e-06 -0.0065308963 0 19966800 -0.0065308991 -0.0065308991 6.498376e-07 2.5407126e-06 1.9198351e-06 -2.5110348e-06 -0.0065308991 0 19966900 -0.0065309018 -0.0065309018 6.349812e-07 2.4912283e-06 1.882295e-06 -2.4685797e-06 -0.0065309018 0 19967000 -0.0065309045 -0.0065309045 6.2054458e-07 2.4432268e-06 1.8458776e-06 -2.4274706e-06 -0.0065309045 0 19967100 -0.0065309072 -0.0065309072 6.0651591e-07 2.3966568e-06 1.8105442e-06 -2.3876533e-06 -0.0065309072 0 19967200 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-0.0065309327 4.8624526e-07 1.9997018e-06 1.5093004e-06 -2.0502664e-06 -0.0065309327 0 19968200 -0.0065309351 -0.0065309351 4.7599653e-07 1.9659954e-06 1.4837169e-06 -2.0217227e-06 -0.0065309351 0 19968300 -0.0065309375 -0.0065309375 4.6603388e-07 1.9332356e-06 1.4588514e-06 -1.9939853e-06 -0.0065309375 0 19968400 -0.0065309399 -0.0065309399 4.5634881e-07 1.9013908e-06 1.4346801e-06 -1.9670245e-06 -0.0065309399 0 19968500 -0.0065309423 -0.0065309423 4.4693303e-07 1.8704307e-06 1.4111802e-06 -1.9408118e-06 -0.0065309423 0 19968600 -0.0065309447 -0.0065309447 4.3777852e-07 1.8403261e-06 1.3883294e-06 -1.9153199e-06 -0.0065309447 0 19968700 -0.0065309471 -0.0065309471 4.2887746e-07 1.8110488e-06 1.3661064e-06 -1.8905229e-06 -0.0065309471 0 19968800 -0.0065309494 -0.0065309494 4.2022228e-07 1.7825716e-06 1.3444908e-06 -1.8663956e-06 -0.0065309494 0 19968900 -0.0065309518 -0.0065309518 4.118056e-07 1.7548684e-06 1.3234626e-06 -1.8429142e-06 -0.0065309518 0 19969000 -0.0065309541 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-0.0065309743 3.3928322e-07 1.5152656e-06 1.1416016e-06 -1.6390175e-06 -0.0065309743 0 19970000 -0.0065309765 -0.0065309765 3.3306178e-07 1.4945909e-06 1.125911e-06 -1.6213165e-06 -0.0065309765 0 19970100 -0.0065309787 -0.0065309787 3.2700579e-07 1.4744397e-06 1.110618e-06 -1.6040403e-06 -0.0065309787 0 19970200 -0.0065309808 -0.0065309808 3.2111029e-07 1.4547955e-06 1.0957103e-06 -1.5871749e-06 -0.0065309808 0 19970300 -0.006530983 -0.006530983 3.1537045e-07 1.4356424e-06 1.0811757e-06 -1.5707068e-06 -0.006530983 0 19970400 -0.0065309851 -0.0065309851 3.0978164e-07 1.4169652e-06 1.0670027e-06 -1.554623e-06 -0.0065309851 0 19970500 -0.0065309872 -0.0065309872 3.0433934e-07 1.398749e-06 1.0531801e-06 -1.5389111e-06 -0.0065309872 0 19970600 -0.0065309893 -0.0065309893 2.9903917e-07 1.3809797e-06 1.039697e-06 -1.5235592e-06 -0.0065309893 0 19970700 -0.0065309914 -0.0065309914 2.9387689e-07 1.3636434e-06 1.0265429e-06 -1.5085556e-06 -0.0065309914 0 19970800 -0.0065309935 -0.0065309935 2.8884841e-07 1.3467268e-06 1.0137079e-06 -1.4938894e-06 -0.0065309935 0 19970900 -0.0065309956 -0.0065309956 2.8394974e-07 1.330217e-06 1.001182e-06 -1.4795498e-06 -0.0065309956 0 19971000 -0.0065309977 -0.0065309977 2.7917702e-07 1.3141017e-06 9.8895595e-07 -1.4655266e-06 -0.0065309977 0 19971100 -0.0065309998 -0.0065309998 2.7452651e-07 1.2983689e-06 9.7702057e-07 -1.4518099e-06 -0.0065309998 0 19971200 -0.0065310018 -0.0065310018 2.6999461e-07 1.283007e-06 9.6536709e-07 -1.4383902e-06 -0.0065310018 0 19971300 -0.0065310038 -0.0065310038 2.6557782e-07 1.2680047e-06 9.5398702e-07 -1.4252583e-06 -0.0065310038 0 19971400 -0.0065310059 -0.0065310059 2.6127272e-07 1.2533514e-06 9.4287214e-07 -1.4124053e-06 -0.0065310059 0 19971500 -0.0065310079 -0.0065310079 2.5707602e-07 1.2390364e-06 9.3201451e-07 -1.3998229e-06 -0.0065310079 0 19971600 -0.0065310099 -0.0065310099 2.5298455e-07 1.2250498e-06 9.2140646e-07 -1.3875026e-06 -0.0065310099 0 19971700 -0.0065310119 -0.0065310119 2.4899523e-07 1.2113818e-06 9.1104059e-07 -1.3754367e-06 -0.0065310119 0 19971800 -0.0065310139 -0.0065310139 2.4510503e-07 1.1980229e-06 9.0090972e-07 -1.3636175e-06 -0.0065310139 0 19971900 -0.0065310159 -0.0065310159 2.413111e-07 1.1849641e-06 8.9100695e-07 -1.3520377e-06 -0.0065310159 0 19972000 -0.0065310179 -0.0065310179 2.376106e-07 1.1721965e-06 8.8132556e-07 -1.3406902e-06 -0.0065310179 0 19972100 -0.0065310198 -0.0065310198 2.3400083e-07 1.1597116e-06 8.7185908e-07 -1.3295681e-06 -0.0065310198 0 19972200 -0.0065310218 -0.0065310218 2.3047915e-07 1.1475011e-06 8.6260126e-07 -1.3186649e-06 -0.0065310218 0 19972300 -0.0065310237 -0.0065310237 2.27043e-07 1.1355571e-06 8.5354604e-07 -1.3079742e-06 -0.0065310237 0 19972400 -0.0065310257 -0.0065310257 2.2368992e-07 1.1238719e-06 8.4468756e-07 -1.2974897e-06 -0.0065310257 0 19972500 -0.0065310276 -0.0065310276 2.2041751e-07 1.1124381e-06 8.3602016e-07 -1.2872057e-06 -0.0065310276 0 19972600 -0.0065310295 -0.0065310295 2.1722345e-07 1.1012484e-06 8.2753837e-07 -1.2771164e-06 -0.0065310295 0 19972700 -0.0065310314 -0.0065310314 2.1410549e-07 1.0902958e-06 8.1923689e-07 -1.2672162e-06 -0.0065310314 0 19972800 -0.0065310333 -0.0065310333 2.1106147e-07 1.0795737e-06 8.1111059e-07 -1.2574999e-06 -0.0065310333 0 19972900 -0.0065310352 -0.0065310352 2.0808924e-07 1.0690754e-06 8.031545e-07 -1.2479622e-06 -0.0065310352 0 19973000 -0.0065310371 -0.0065310371 2.051868e-07 1.0587947e-06 7.9536383e-07 -1.2385982e-06 -0.0065310371 0 19973100 -0.006531039 -0.006531039 2.0235215e-07 1.0487255e-06 7.8773395e-07 -1.229403e-06 -0.006531039 0 19973200 -0.0065310408 -0.0065310408 1.9958336e-07 1.0388619e-06 7.8026033e-07 -1.2203721e-06 -0.0065310408 0 19973300 -0.0065310427 -0.0065310427 1.968786e-07 1.029198e-06 7.7293866e-07 -1.2115009e-06 -0.0065310427 0 19973400 -0.0065310446 -0.0065310446 1.9423604e-07 1.0197285e-06 7.6576469e-07 -1.2027851e-06 -0.0065310446 0 19973500 -0.0065310464 -0.0065310464 1.9165394e-07 1.0104479e-06 7.5873438e-07 -1.1942204e-06 -0.0065310464 0 19973600 -0.0065310482 -0.0065310482 1.8913061e-07 1.001351e-06 7.5184375e-07 -1.1858029e-06 -0.0065310482 0 19973700 -0.0065310501 -0.0065310501 1.8666442e-07 9.9243286e-07 7.45089e-07 -1.1775286e-06 -0.0065310501 0 19973800 -0.0065310519 -0.0065310519 1.8425377e-07 9.8368855e-07 7.3846642e-07 -1.1693937e-06 -0.0065310519 0 19973900 -0.0065310537 -0.0065310537 1.8189712e-07 9.7511337e-07 7.3197243e-07 -1.1613945e-06 -0.0065310537 0 19974000 -0.0065310555 -0.0065310555 1.7959298e-07 9.6670278e-07 7.2560356e-07 -1.1535274e-06 -0.0065310555 0 19974100 -0.0065310573 -0.0065310573 1.7733989e-07 9.5845232e-07 7.1935644e-07 -1.1457891e-06 -0.0065310573 0 19974200 -0.0065310591 -0.0065310591 1.7513646e-07 9.5035773e-07 7.1322781e-07 -1.1381762e-06 -0.0065310591 0 19974300 -0.0065310609 -0.0065310609 1.7298134e-07 9.4241487e-07 7.0721454e-07 -1.1306854e-06 -0.0065310609 0 19974400 -0.0065310627 -0.0065310627 1.7087318e-07 9.346197e-07 7.0131355e-07 -1.1233137e-06 -0.0065310627 0 19974500 -0.0065310644 -0.0065310644 1.6881073e-07 9.2696834e-07 6.9552189e-07 -1.116058e-06 -0.0065310644 0 19974600 -0.0065310662 -0.0065310662 1.6679273e-07 9.19457e-07 6.8983668e-07 -1.1089155e-06 -0.0065310662 0 19974700 -0.0065310679 -0.0065310679 1.64818e-07 9.1208205e-07 6.8425514e-07 -1.1018832e-06 -0.0065310679 0 19974750 -0.0065310688 -0.0065310688 1.6384649e-07 9.084446e-07 6.8150241e-07 -1.0984076e-06 -0.0065310688 0 Loop time of 43.9316 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653083461844 -0.00653106879244 -0.00653106880991 Force two-norm initial, final = 1.46023e-05 4.17981e-06 Force max component initial, final = 1.29608e-05 7.93343e-07 Final line search alpha, max atom move = 1 7.93343e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0363 | 1.0363 | 1.0363 | 0.0 | 2.36 Output | 0.023764 | 0.023764 | 0.023764 | 0.0 | 0.05 Modify | 0.031261 | 0.031261 | 0.031261 | 0.0 | 0.07 Other | | 3.03 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19974750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19974750 -0.0065307131 -0.0065307131 0.00053340687 -0.00030080748 7.7043693e-05 0.0018239844 -0.0065307131 0 19974800 -0.0065307143 -0.0065307143 9.9616689e-07 -2.0226323e-05 -1.2413822e-06 2.4456206e-05 -0.0065307143 0 19974900 -0.0065307163 -0.0065307163 4.9107893e-07 1.8534463e-06 1.4230374e-06 -1.8032469e-06 -0.0065307163 0 19975000 -0.0065307183 -0.0065307183 4.7985733e-07 1.8496417e-06 1.3751556e-06 -1.7852253e-06 -0.0065307183 0 19975100 -0.0065307203 -0.0065307203 4.6899117e-07 1.8154414e-06 1.3494631e-06 -1.757931e-06 -0.0065307203 0 19975200 -0.0065307222 -0.0065307222 4.5843863e-07 1.7821858e-06 1.3246023e-06 -1.7314722e-06 -0.0065307222 0 19975300 -0.0065307242 -0.0065307242 4.4819039e-07 1.7499144e-06 1.3004768e-06 -1.7058201e-06 -0.0065307242 0 19975400 -0.0065307261 -0.0065307261 4.382374e-07 1.7185941e-06 1.2770614e-06 -1.6809434e-06 -0.0065307261 0 19975500 -0.0065307281 -0.0065307281 4.2857083e-07 1.6881926e-06 1.2543323e-06 -1.6568124e-06 -0.0065307281 0 19975600 -0.00653073 -0.00653073 4.1918211e-07 1.6586788e-06 1.2322662e-06 -1.6333987e-06 -0.00653073 0 19975700 -0.0065307319 -0.0065307319 4.100629e-07 1.6300228e-06 1.210841e-06 -1.6106751e-06 -0.0065307319 0 19975800 -0.0065307338 -0.0065307338 4.0120506e-07 1.6021957e-06 1.190035e-06 -1.5886156e-06 -0.0065307338 0 19975900 -0.0065307357 -0.0065307357 3.9260072e-07 1.5751697e-06 1.1698277e-06 -1.5671952e-06 -0.0065307357 0 19976000 -0.0065307375 -0.0065307375 3.8424219e-07 1.5489179e-06 1.1501989e-06 -1.5463903e-06 -0.0065307375 0 19976100 -0.0065307394 -0.0065307394 3.7612203e-07 1.5234146e-06 1.1311295e-06 -1.526178e-06 -0.0065307394 0 19976200 -0.0065307412 -0.0065307412 3.6823301e-07 1.4986347e-06 1.1126009e-06 -1.5065366e-06 -0.0065307412 0 19976300 -0.0065307431 -0.0065307431 3.6056809e-07 1.4745542e-06 1.0945952e-06 -1.4874451e-06 -0.0065307431 0 19976400 -0.0065307449 -0.0065307449 3.5312046e-07 1.45115e-06 1.0770951e-06 -1.4688837e-06 -0.0065307449 0 19976500 -0.0065307467 -0.0065307467 3.4588348e-07 1.4283996e-06 1.0600838e-06 -1.450833e-06 -0.0065307467 0 19976600 -0.0065307485 -0.0065307485 3.3885075e-07 1.4062816e-06 1.0435455e-06 -1.4332749e-06 -0.0065307485 0 19976700 -0.0065307503 -0.0065307503 3.32016e-07 1.3847752e-06 1.0274645e-06 -1.4161916e-06 -0.0065307503 0 19976800 -0.0065307521 -0.0065307521 3.2537321e-07 1.3638602e-06 1.0118258e-06 -1.3995664e-06 -0.0065307521 0 19976900 -0.0065307539 -0.0065307539 3.1891651e-07 1.3435174e-06 9.9661514e-07 -1.383383e-06 -0.0065307539 0 19977000 -0.0065307557 -0.0065307557 3.1264019e-07 1.323728e-06 9.8181848e-07 -1.367626e-06 -0.0065307557 0 19977100 -0.0065307575 -0.0065307575 3.0653874e-07 1.3044742e-06 9.6742241e-07 -1.3522804e-06 -0.0065307575 0 19977200 -0.0065307592 -0.0065307592 3.0060683e-07 1.2857385e-06 9.5341396e-07 -1.3373319e-06 -0.0065307592 0 19977300 -0.006530761 -0.006530761 2.9483925e-07 1.2675041e-06 9.3978063e-07 -1.3227669e-06 -0.006530761 0 19977400 -0.0065307627 -0.0065307627 2.8923099e-07 1.2497549e-06 9.2651034e-07 -1.3085723e-06 -0.0065307627 0 19977500 -0.0065307644 -0.0065307644 2.8377716e-07 1.2324753e-06 9.1359143e-07 -1.2947352e-06 -0.0065307644 0 19977600 -0.0065307661 -0.0065307661 2.7847306e-07 1.2156502e-06 9.0101266e-07 -1.2812437e-06 -0.0065307661 0 19977700 -0.0065307679 -0.0065307679 2.733141e-07 1.1992651e-06 8.8876319e-07 -1.268086e-06 -0.0065307679 0 19977800 -0.0065307696 -0.0065307696 2.6829586e-07 1.183306e-06 8.7683251e-07 -1.2552509e-06 -0.0065307696 0 19977900 -0.0065307713 -0.0065307713 2.6341403e-07 1.1677593e-06 8.6521051e-07 -1.2427277e-06 -0.0065307713 0 19978000 -0.006530773 -0.006530773 2.5866446e-07 1.1526119e-06 8.5388744e-07 -1.230506e-06 -0.006530773 0 19978100 -0.0065307746 -0.0065307746 2.5404312e-07 1.1378513e-06 8.4285385e-07 -1.2185758e-06 -0.0065307746 0 19978200 -0.0065307763 -0.0065307763 2.4954609e-07 1.1234652e-06 8.3210063e-07 -1.2069276e-06 -0.0065307763 0 19978300 -0.006530778 -0.006530778 2.4516962e-07 1.1094419e-06 8.2161901e-07 -1.1955521e-06 -0.006530778 0 19978400 -0.0065307796 -0.0065307796 2.4091001e-07 1.0957701e-06 8.1140048e-07 -1.1844405e-06 -0.0065307796 0 19978500 -0.0065307813 -0.0065307813 2.3676374e-07 1.0824387e-06 8.0143683e-07 -1.1735843e-06 -0.0065307813 0 19978600 -0.0065307829 -0.0065307829 2.3272737e-07 1.0694371e-06 7.9172016e-07 -1.1629752e-06 -0.0065307829 0 19978700 -0.0065307846 -0.0065307846 2.2879757e-07 1.0567552e-06 7.8224281e-07 -1.1526053e-06 -0.0065307846 0 19978800 -0.0065307862 -0.0065307862 2.2497111e-07 1.0443831e-06 7.7299739e-07 -1.1424671e-06 -0.0065307862 0 19978900 -0.0065307878 -0.0065307878 2.2124488e-07 1.0323111e-06 7.6397676e-07 -1.1325533e-06 -0.0065307878 0 19979000 -0.0065307895 -0.0065307895 2.1761586e-07 1.0205302e-06 7.5517402e-07 -1.1228566e-06 -0.0065307895 0 19979100 -0.0065307911 -0.0065307911 2.1408112e-07 1.0090313e-06 7.4658251e-07 -1.1133705e-06 -0.0065307911 0 19979200 -0.0065307927 -0.0065307927 2.1063782e-07 9.978059e-07 7.3819578e-07 -1.1040882e-06 -0.0065307927 0 19979300 -0.0065307943 -0.0065307943 2.0728323e-07 9.8684565e-07 7.3000762e-07 -1.0950036e-06 -0.0065307943 0 19979400 -0.0065307959 -0.0065307959 2.0401468e-07 9.7614251e-07 7.2201201e-07 -1.0861105e-06 -0.0065307959 0 19979500 -0.0065307975 -0.0065307975 2.0082962e-07 9.6568873e-07 7.1420314e-07 -1.077403e-06 -0.0065307975 0 19979600 -0.0065307991 -0.0065307991 1.9772553e-07 9.554768e-07 7.065754e-07 -1.0688756e-06 -0.0065307991 0 19979700 -0.0065308006 -0.0065308006 1.9470003e-07 9.4549947e-07 6.9912335e-07 -1.0605227e-06 -0.0065308006 0 19979800 -0.0065308022 -0.0065308022 1.9175077e-07 9.3574971e-07 6.9184175e-07 -1.0523392e-06 -0.0065308022 0 19979900 -0.0065308038 -0.0065308038 1.8887547e-07 9.2622076e-07 6.8472552e-07 -1.0443199e-06 -0.0065308038 0 19980000 -0.0065308053 -0.0065308053 1.8607197e-07 9.1690605e-07 6.7776975e-07 -1.0364599e-06 -0.0065308053 0 19980100 -0.0065308069 -0.0065308069 1.8333814e-07 9.0779926e-07 6.7096971e-07 -1.0287546e-06 -0.0065308069 0 19980200 -0.0065308084 -0.0065308084 1.8067192e-07 8.9889427e-07 6.6432081e-07 -1.0211993e-06 -0.0065308084 0 19980300 -0.00653081 -0.00653081 1.7807133e-07 8.9018515e-07 6.5781862e-07 -1.0137898e-06 -0.00653081 0 19980400 -0.0065308115 -0.0065308115 1.7553445e-07 8.8166616e-07 6.5145884e-07 -1.0065217e-06 -0.0065308115 0 19980500 -0.006530813 -0.006530813 1.730594e-07 8.7333178e-07 6.4523732e-07 -9.9939092e-07 -0.006530813 0 19980600 -0.0065308145 -0.0065308145 1.7064439e-07 8.6517664e-07 6.3915008e-07 -9.9239356e-07 -0.0065308145 0 19980700 -0.0065308161 -0.0065308161 1.6828766e-07 8.5719557e-07 6.3319321e-07 -9.8552579e-07 -0.0065308161 0 19980800 -0.0065308176 -0.0065308176 1.6598753e-07 8.4938356e-07 6.2736295e-07 -9.7878392e-07 -0.0065308176 0 19980900 -0.0065308191 -0.0065308191 1.6374235e-07 8.4173573e-07 6.2165568e-07 -9.7216438e-07 -0.0065308191 0 19981000 -0.0065308206 -0.0065308206 1.6155052e-07 8.342474e-07 6.1606789e-07 -9.6566372e-07 -0.0065308206 0 19981100 -0.0065308221 -0.0065308221 1.5941053e-07 8.2691405e-07 6.1059617e-07 -9.5927864e-07 -0.0065308221 0 19981200 -0.0065308235 -0.0065308235 1.5732088e-07 8.1973128e-07 6.0523724e-07 -9.530059e-07 -0.0065308235 0 19981300 -0.006530825 -0.006530825 1.5528011e-07 8.1269484e-07 5.9998793e-07 -9.4684243e-07 -0.006530825 0 19981400 -0.0065308265 -0.0065308265 1.5328685e-07 8.0580061e-07 5.9484512e-07 -9.4078518e-07 -0.0065308265 0 19981500 -0.006530828 -0.006530828 1.5133972e-07 7.990446e-07 5.8980585e-07 -9.3483128e-07 -0.006530828 0 19981600 -0.0065308294 -0.0065308294 1.4943744e-07 7.9242297e-07 5.8486723e-07 -9.2897789e-07 -0.0065308294 0 19981700 -0.0065308309 -0.0065308309 1.4757869e-07 7.8593198e-07 5.8002646e-07 -9.2322236e-07 -0.0065308309 0 19981800 -0.0065308324 -0.0065308324 1.4576229e-07 7.7956802e-07 5.7528083e-07 -9.17562e-07 -0.0065308324 0 19981900 -0.0065308338 -0.0065308338 1.4398701e-07 7.733276e-07 5.7062774e-07 -9.1199431e-07 -0.0065308338 0 19982000 -0.0065308353 -0.0065308353 1.4225171e-07 7.6720733e-07 5.6606464e-07 -9.0651683e-07 -0.0065308353 0 19982100 -0.0065308367 -0.0065308367 1.4055528e-07 7.6120393e-07 5.6158908e-07 -9.0112716e-07 -0.0065308367 0 19982200 -0.0065308381 -0.0065308381 1.3889662e-07 7.5531421e-07 5.5719865e-07 -8.95823e-07 -0.0065308381 0 19982300 -0.0065308396 -0.0065308396 1.3727468e-07 7.4953511e-07 5.5289109e-07 -8.9060216e-07 -0.0065308396 0 19982400 -0.006530841 -0.006530841 1.3568845e-07 7.4386366e-07 5.4866414e-07 -8.8546245e-07 -0.006530841 0 19982500 -0.0065308424 -0.0065308424 1.3413693e-07 7.3829696e-07 5.4451564e-07 -8.8040181e-07 -0.0065308424 0 19982600 -0.0065308438 -0.0065308438 1.3261917e-07 7.3283221e-07 5.4044351e-07 -8.754182e-07 -0.0065308438 0 19982700 -0.0065308452 -0.0065308452 1.3113425e-07 7.2746671e-07 5.364457e-07 -8.7050968e-07 -0.0065308452 0 19982800 -0.0065308467 -0.0065308467 1.2968126e-07 7.2219783e-07 5.3252026e-07 -8.6567433e-07 -0.0065308467 0 19982900 -0.0065308481 -0.0065308481 1.2825932e-07 7.1702303e-07 5.2866527e-07 -8.6091035e-07 -0.0065308481 0 19983000 -0.0065308495 -0.0065308495 1.268676e-07 7.1193985e-07 5.2487888e-07 -8.5621593e-07 -0.0065308495 0 19983100 -0.0065308508 -0.0065308508 1.2550528e-07 7.0694589e-07 5.2115932e-07 -8.5158938e-07 -0.0065308508 0 19983200 -0.0065308522 -0.0065308522 1.2417156e-07 7.0203884e-07 5.1750483e-07 -8.4702901e-07 -0.0065308522 0 19983300 -0.0065308536 -0.0065308536 1.2286567e-07 6.9721646e-07 5.1391375e-07 -8.425332e-07 -0.0065308536 0 19983400 -0.006530855 -0.006530855 1.2158687e-07 6.9247657e-07 5.1038444e-07 -8.3810041e-07 -0.006530855 0 19983500 -0.0065308564 -0.0065308564 1.2033443e-07 6.8781706e-07 5.0691533e-07 -8.337291e-07 -0.0065308564 0 19983600 -0.0065308577 -0.0065308577 1.1910765e-07 6.8323588e-07 5.0350486e-07 -8.294178e-07 -0.0065308577 0 19983700 -0.0065308591 -0.0065308591 1.1790583e-07 6.7873105e-07 5.0015155e-07 -8.251651e-07 -0.0065308591 0 19983800 -0.0065308605 -0.0065308605 1.1672835e-07 6.7430065e-07 4.9685398e-07 -8.2096958e-07 -0.0065308605 0 19983900 -0.0065308618 -0.0065308618 1.1557454e-07 6.6994281e-07 4.9361074e-07 -8.1682993e-07 -0.0065308618 0 19984000 -0.0065308632 -0.0065308632 1.1444379e-07 6.6565573e-07 4.9042046e-07 -8.1274483e-07 -0.0065308632 0 19984100 -0.0065308645 -0.0065308645 1.1333548e-07 6.6143764e-07 4.8728184e-07 -8.0871304e-07 -0.0065308645 0 19984200 -0.0065308659 -0.0065308659 1.1224904e-07 6.5728683e-07 4.8419361e-07 -8.047333e-07 -0.0065308659 0 19984300 -0.0065308672 -0.0065308672 1.1118391e-07 6.5320167e-07 4.8115449e-07 -8.0080444e-07 -0.0065308672 0 19984400 -0.0065308685 -0.0065308685 1.1013953e-07 6.4918055e-07 4.7816334e-07 -7.9692531e-07 -0.0065308685 0 19984500 -0.0065308699 -0.0065308699 1.0911535e-07 6.452219e-07 4.7521894e-07 -7.9309478e-07 -0.0065308699 0 19984600 -0.0065308712 -0.0065308712 1.0811088e-07 6.4132422e-07 4.7232018e-07 -7.8931177e-07 -0.0065308712 0 19984700 -0.0065308725 -0.0065308725 1.071256e-07 6.3748605e-07 4.6946597e-07 -7.8557523e-07 -0.0065308725 0 19984750 -0.0065308732 -0.0065308732 1.0664e-07 6.3558882e-07 4.6805523e-07 -7.8372406e-07 -0.0065308732 0 Loop time of 43.8696 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653071312347 -0.00653087315112 -0.00653087316429 Force two-norm initial, final = 6.66059e-06 3.62817e-06 Force max component initial, final = 4.83341e-06 6.59085e-07 Final line search alpha, max atom move = 1 6.59085e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.527 | 39.527 | 39.527 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1663 | 1.1663 | 1.1663 | 0.0 | 2.66 Output | 0.044252 | 0.044252 | 0.044252 | 0.0 | 0.10 Modify | 0.0516 | 0.0516 | 0.0516 | 0.0 | 0.12 Other | | 3.081 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19984750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19984750 -0.0065311055 -0.0065311055 -0.00035001224 0.00017428585 -2.054607e-05 -0.0012037765 -0.0065311055 0 19984800 -0.0065311062 -0.0065311062 -4.546298e-07 1.3235009e-05 3.2209408e-06 -1.781984e-05 -0.0065311062 0 19984900 -0.0065311075 -0.0065311075 -1.2647821e-07 1.9309693e-08 -1.7823218e-08 -3.8092112e-07 -0.0065311075 0 19985000 -0.0065311087 -0.0065311087 -1.2073193e-07 1.6021106e-08 2.8464777e-09 -3.8106338e-07 -0.0065311087 0 19985100 -0.00653111 -0.00653111 -1.1520567e-07 2.9202083e-08 1.2946884e-08 -3.8776596e-07 -0.00653111 0 19985200 -0.0065311113 -0.0065311113 -1.0987149e-07 4.1945337e-08 2.2649019e-08 -3.9420883e-07 -0.0065311113 0 19985300 -0.0065311125 -0.0065311125 -1.0472245e-07 5.4228743e-08 3.2001439e-08 -4.0039753e-07 -0.0065311125 0 19985400 -0.0065311137 -0.0065311137 -9.975183e-08 6.6068078e-08 4.1016352e-08 -4.0633992e-07 -0.0065311137 0 19985500 -0.006531115 -0.006531115 -9.4953178e-08 7.7478698e-08 4.9705449e-08 -4.1204368e-07 -0.006531115 0 19985600 -0.0065311162 -0.0065311162 -9.0320326e-08 8.8475352e-08 5.8079959e-08 -4.1751629e-07 -0.0065311162 0 19985700 -0.0065311174 -0.0065311174 -8.5847291e-08 9.9072373e-08 6.6150791e-08 -4.2276504e-07 -0.0065311174 0 19985800 -0.0065311187 -0.0065311187 -8.1528359e-08 1.0928351e-07 7.3928402e-08 -4.2779699e-07 -0.0065311187 0 19985900 -0.0065311199 -0.0065311199 -7.7358019e-08 1.1912206e-07 8.1422927e-08 -4.3261905e-07 -0.0065311199 0 19986000 -0.0065311211 -0.0065311211 -7.3330982e-08 1.2860085e-07 8.8644119e-08 -4.3723791e-07 -0.0065311211 0 19986100 -0.0065311223 -0.0065311223 -6.9442154e-08 1.3773225e-07 9.5601385e-08 -4.416601e-07 -0.0065311223 0 19986200 -0.0065311235 -0.0065311235 -6.5686629e-08 1.4652823e-07 1.0230383e-07 -4.4589195e-07 -0.0065311235 0 19986300 -0.0065311247 -0.0065311247 -6.2059683e-08 1.5500031e-07 1.0876022e-07 -4.4993958e-07 -0.0065311247 0 19986400 -0.0065311259 -0.0065311259 -5.8556793e-08 1.6315961e-07 1.14979e-07 -4.5380899e-07 -0.0065311259 0 19986500 -0.0065311271 -0.0065311271 -5.5173576e-08 1.7101688e-07 1.2096837e-07 -4.5750598e-07 -0.0065311271 0 19986600 -0.0065311283 -0.0065311283 -5.1905837e-08 1.7858248e-07 1.2673619e-07 -4.6103618e-07 -0.0065311283 0 19986700 -0.0065311295 -0.0065311295 -4.8749523e-08 1.8586642e-07 1.3229006e-07 -4.6440505e-07 -0.0065311295 0 19986800 -0.0065311306 -0.0065311306 -4.5700739e-08 1.9287835e-07 1.3763732e-07 -4.6761789e-07 -0.0065311306 0 19986900 -0.0065311318 -0.0065311318 -4.275573e-08 1.9962759e-07 1.4278507e-07 -4.7067985e-07 -0.0065311318 0 19987000 -0.006531133 -0.006531133 -3.991087e-08 2.0612315e-07 1.4774015e-07 -4.7359591e-07 -0.006531133 0 19987100 -0.0065311342 -0.0065311342 -3.7162698e-08 2.1237369e-07 1.5250914e-07 -4.7637093e-07 -0.0065311342 0 19987200 -0.0065311353 -0.0065311353 -3.4507854e-08 2.183876e-07 1.5709842e-07 -4.7900958e-07 -0.0065311353 0 19987300 -0.0065311365 -0.0065311365 -3.1943094e-08 2.24173e-07 1.6151413e-07 -4.8151641e-07 -0.0065311365 0 19987400 -0.0065311376 -0.0065311376 -2.9465319e-08 2.2973766e-07 1.6576221e-07 -4.8389583e-07 -0.0065311376 0 19987500 -0.0065311388 -0.0065311388 -2.7071516e-08 2.3508915e-07 1.698484e-07 -4.861521e-07 -0.0065311388 0 19987600 -0.00653114 -0.00653114 -2.4758816e-08 2.4023474e-07 1.737782e-07 -4.8828939e-07 -0.00653114 0 19987700 -0.0065311411 -0.0065311411 -2.2524414e-08 2.4518145e-07 1.7755699e-07 -4.9031168e-07 -0.0065311411 0 19987800 -0.0065311422 -0.0065311422 -2.0365631e-08 2.4993608e-07 1.8118988e-07 -4.9222285e-07 -0.0065311422 0 19987900 -0.0065311434 -0.0065311434 -1.827987e-08 2.5450518e-07 1.8468189e-07 -4.9402668e-07 -0.0065311434 0 19988000 -0.0065311445 -0.0065311445 -1.6264665e-08 2.5889505e-07 1.8803777e-07 -4.9572681e-07 -0.0065311445 0 19988100 -0.0065311457 -0.0065311457 -1.4317579e-08 2.6311182e-07 1.912622e-07 -4.9732676e-07 -0.0065311457 0 19988200 -0.0065311468 -0.0065311468 -1.24363e-08 2.671614e-07 1.9435965e-07 -4.9882994e-07 -0.0065311468 0 19988300 -0.0065311479 -0.0065311479 -1.0618601e-08 2.7104944e-07 1.9733443e-07 -5.0023967e-07 -0.0065311479 0 19988400 -0.006531149 -0.006531149 -8.8623173e-09 2.7478146e-07 2.0019072e-07 -5.0155914e-07 -0.006531149 0 19988500 -0.0065311502 -0.0065311502 -7.1653715e-09 2.7836278e-07 2.0293254e-07 -5.0279144e-07 -0.0065311502 0 19988600 -0.0065311513 -0.0065311513 -5.525756e-09 2.8179851e-07 2.055638e-07 -5.0393958e-07 -0.0065311513 0 19988700 -0.0065311524 -0.0065311524 -3.9415409e-09 2.850936e-07 2.0808825e-07 -5.0500648e-07 -0.0065311524 0 19988800 -0.0065311535 -0.0065311535 -2.4108473e-09 2.8825284e-07 2.1050951e-07 -5.059949e-07 -0.0065311535 0 19988900 -0.0065311546 -0.0065311546 -9.3188476e-10 2.9128084e-07 2.128311e-07 -5.0690759e-07 -0.0065311546 0 19989000 -0.0065311557 -0.0065311557 4.9709198e-10 2.9418206e-07 2.1505639e-07 -5.0774718e-07 -0.0065311557 0 19989100 -0.0065311568 -0.0065311568 1.8777547e-09 2.969608e-07 2.1718866e-07 -5.0851619e-07 -0.0065311568 0 19989200 -0.0065311579 -0.0065311579 3.2117265e-09 2.9962123e-07 2.1923106e-07 -5.0921711e-07 -0.0065311579 0 19989300 -0.006531159 -0.006531159 4.5005549e-09 3.0216734e-07 2.2118662e-07 -5.0985229e-07 -0.006531159 0 19989400 -0.0065311601 -0.0065311601 5.7457648e-09 3.0460303e-07 2.2305832e-07 -5.1042405e-07 -0.0065311601 0 19989500 -0.0065311612 -0.0065311612 6.9488047e-09 3.0693205e-07 2.2484898e-07 -5.1093461e-07 -0.0065311612 0 19989600 -0.0065311623 -0.0065311623 8.111076e-09 3.0915801e-07 2.2656134e-07 -5.1138613e-07 -0.0065311623 0 19989700 -0.0065311633 -0.0065311633 9.2339374e-09 3.1128441e-07 2.2819808e-07 -5.1178068e-07 -0.0065311633 0 19989800 -0.0065311644 -0.0065311644 1.031869e-08 3.1331463e-07 2.2976174e-07 -5.121203e-07 -0.0065311644 0 19989900 -0.0065311655 -0.0065311655 1.1366603e-08 3.152519e-07 2.312548e-07 -5.1240689e-07 -0.0065311655 0 19990000 -0.0065311666 -0.0065311666 1.23789e-08 3.1709942e-07 2.3267966e-07 -5.1264238e-07 -0.0065311666 0 19990100 -0.0065311676 -0.0065311676 1.3356746e-08 3.188602e-07 2.340386e-07 -5.1282857e-07 -0.0065311676 0 19990200 -0.0065311687 -0.0065311687 1.4301286e-08 3.205372e-07 2.353339e-07 -5.1296724e-07 -0.0065311687 0 19990300 -0.0065311698 -0.0065311698 1.5213619e-08 3.2213324e-07 2.3656767e-07 -5.1306006e-07 -0.0065311698 0 19990400 -0.0065311708 -0.0065311708 1.6094801e-08 3.2365107e-07 2.3774203e-07 -5.1310869e-07 -0.0065311708 0 19990500 -0.0065311719 -0.0065311719 1.6945863e-08 3.2509336e-07 2.3885897e-07 -5.1311474e-07 -0.0065311719 0 19990600 -0.006531173 -0.006531173 1.776778e-08 3.2646265e-07 2.3992042e-07 -5.1307973e-07 -0.006531173 0 19990700 -0.006531174 -0.006531174 1.8561525e-08 3.2776143e-07 2.409283e-07 -5.1300515e-07 -0.006531174 0 19990800 -0.0065311751 -0.0065311751 1.9328001e-08 3.2899207e-07 2.4188438e-07 -5.1289245e-07 -0.0065311751 0 19990900 -0.0065311761 -0.0065311761 2.0068121e-08 3.3015691e-07 2.4279045e-07 -5.12743e-07 -0.0065311761 0 19991000 -0.0065311771 -0.0065311771 2.0782737e-08 3.3125817e-07 2.4364819e-07 -5.1255815e-07 -0.0065311771 0 19991100 -0.0065311782 -0.0065311782 2.1472667e-08 3.32298e-07 2.4445923e-07 -5.1233923e-07 -0.0065311782 0 19991200 -0.0065311792 -0.0065311792 2.2138742e-08 3.332785e-07 2.4522516e-07 -5.1208744e-07 -0.0065311792 0 19991300 -0.0065311803 -0.0065311803 2.2781712e-08 3.3420167e-07 2.4594751e-07 -5.1180404e-07 -0.0065311803 0 19991400 -0.0065311813 -0.0065311813 2.340234e-08 3.3506947e-07 2.4662774e-07 -5.1149019e-07 -0.0065311813 0 19991500 -0.0065311823 -0.0065311823 2.4001363e-08 3.3588378e-07 2.4726732e-07 -5.1114702e-07 -0.0065311823 0 19991600 -0.0065311834 -0.0065311834 2.4579454e-08 3.3664641e-07 2.4786758e-07 -5.1077563e-07 -0.0065311834 0 19991700 -0.0065311844 -0.0065311844 2.513732e-08 3.3735913e-07 2.484299e-07 -5.1037707e-07 -0.0065311844 0 19991800 -0.0065311854 -0.0065311854 2.5675595e-08 3.3802363e-07 2.4895553e-07 -5.0995238e-07 -0.0065311854 0 19991900 -0.0065311864 -0.0065311864 2.6194911e-08 3.3864155e-07 2.4944573e-07 -5.0950255e-07 -0.0065311864 0 19992000 -0.0065311874 -0.0065311874 2.6695888e-08 3.3921448e-07 2.4990172e-07 -5.0902854e-07 -0.0065311874 0 19992100 -0.0065311885 -0.0065311885 2.717912e-08 3.3974396e-07 2.5032465e-07 -5.0853125e-07 -0.0065311885 0 19992200 -0.0065311895 -0.0065311895 2.7645176e-08 3.4023147e-07 2.5071564e-07 -5.0801159e-07 -0.0065311895 0 19992300 -0.0065311905 -0.0065311905 2.8094609e-08 3.4067844e-07 2.5107579e-07 -5.074704e-07 -0.0065311905 0 19992400 -0.0065311915 -0.0065311915 2.8527938e-08 3.4108625e-07 2.5140612e-07 -5.0690856e-07 -0.0065311915 0 19992500 -0.0065311925 -0.0065311925 2.8945701e-08 3.4145626e-07 2.517077e-07 -5.0632685e-07 -0.0065311925 0 19992600 -0.0065311935 -0.0065311935 2.9348382e-08 3.4178974e-07 2.5198146e-07 -5.0572606e-07 -0.0065311935 0 19992700 -0.0065311945 -0.0065311945 2.9736474e-08 3.4208797e-07 2.522284e-07 -5.0510694e-07 -0.0065311945 0 19992800 -0.0065311955 -0.0065311955 3.0110443e-08 3.4235213e-07 2.5244941e-07 -5.0447021e-07 -0.0065311955 0 19992900 -0.0065311965 -0.0065311965 3.0470735e-08 3.4258341e-07 2.5264537e-07 -5.0381658e-07 -0.0065311965 0 19993000 -0.0065311975 -0.0065311975 3.0817789e-08 3.4278293e-07 2.5281715e-07 -5.0314672e-07 -0.0065311975 0 19993100 -0.0065311984 -0.0065311984 3.1152017e-08 3.4295179e-07 2.5296558e-07 -5.0246131e-07 -0.0065311984 0 19993200 -0.0065311994 -0.0065311994 3.1473847e-08 3.4309105e-07 2.5309146e-07 -5.0176097e-07 -0.0065311994 0 19993300 -0.0065312004 -0.0065312004 3.1783664e-08 3.4320172e-07 2.5319557e-07 -5.010463e-07 -0.0065312004 0 19993400 -0.0065312014 -0.0065312014 3.2081843e-08 3.4328481e-07 2.5327865e-07 -5.0031793e-07 -0.0065312014 0 19993500 -0.0065312024 -0.0065312024 3.2368762e-08 3.4334125e-07 2.5334143e-07 -4.995764e-07 -0.0065312024 0 19993600 -0.0065312033 -0.0065312033 3.2644781e-08 3.4337199e-07 2.5338464e-07 -4.9882228e-07 -0.0065312033 0 19993700 -0.0065312043 -0.0065312043 3.2910239e-08 3.433779e-07 2.5340891e-07 -4.9805609e-07 -0.0065312043 0 19993800 -0.0065312053 -0.0065312053 3.3165477e-08 3.4335986e-07 2.5341494e-07 -4.9727837e-07 -0.0065312053 0 19993900 -0.0065312063 -0.0065312063 3.3410816e-08 3.4331872e-07 2.5340333e-07 -4.964896e-07 -0.0065312063 0 19994000 -0.0065312072 -0.0065312072 3.364656e-08 3.4325524e-07 2.5337471e-07 -4.9569027e-07 -0.0065312072 0 19994100 -0.0065312082 -0.0065312082 3.3873026e-08 3.4317025e-07 2.5332967e-07 -4.9488084e-07 -0.0065312082 0 19994200 -0.0065312092 -0.0065312092 3.4090498e-08 3.4306449e-07 2.5326878e-07 -4.9406178e-07 -0.0065312092 0 19994300 -0.0065312101 -0.0065312101 3.4299258e-08 3.4293867e-07 2.5319261e-07 -4.932335e-07 -0.0065312101 0 19994400 -0.0065312111 -0.0065312111 3.4499588e-08 3.4279353e-07 2.5310167e-07 -4.9239644e-07 -0.0065312111 0 19994500 -0.006531212 -0.006531212 3.4691757e-08 3.4262975e-07 2.5299652e-07 -4.9155099e-07 -0.006531212 0 19994600 -0.006531213 -0.006531213 3.4876017e-08 3.4244797e-07 2.5287763e-07 -4.9069755e-07 -0.006531213 0 19994700 -0.0065312139 -0.0065312139 3.5052605e-08 3.4224885e-07 2.5274549e-07 -4.8983652e-07 -0.0065312139 0 19994750 -0.0065312144 -0.0065312144 3.5138103e-08 3.4214297e-07 2.5267459e-07 -4.8940326e-07 -0.0065312144 0 Loop time of 43.8516 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653110552195 -0.00653121438076 -0.00653121439022 Force two-norm initial, final = 4.80725e-06 3.07597e-06 Force max component initial, final = 3.19007e-06 5.46625e-07 Final line search alpha, max atom move = 1 5.46625e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.901 | 39.901 | 39.901 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96325 | 0.96325 | 0.96325 | 0.0 | 2.20 Output | 0.040093 | 0.040093 | 0.040093 | 0.0 | 0.09 Modify | 0.027206 | 0.027206 | 0.027206 | 0.0 | 0.06 Other | | 2.92 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19994750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19994750 -0.0065316635 -0.0065316635 -0.00068793441 0.0010431899 0.00024298881 -0.003349982 -0.0065316635 0 19994800 -0.0065316646 -0.0065316646 -1.4436619e-06 4.5378404e-05 4.1526505e-06 -5.386204e-05 -0.0065316646 0 19994900 -0.0065316658 -0.0065316658 -7.3151698e-07 -1.4608269e-06 -1.2599059e-06 5.2618181e-07 -0.0065316658 0 19995000 -0.006531667 -0.006531667 -7.0881631e-07 -1.4780635e-06 -1.1738836e-06 5.2549824e-07 -0.006531667 0 19995100 -0.0065316682 -0.0065316682 -6.8694898e-07 -1.4293533e-06 -1.1350736e-06 5.0358002e-07 -0.0065316682 0 19995200 -0.0065316693 -0.0065316693 -6.6582651e-07 -1.3819899e-06 -1.0976132e-06 4.8212359e-07 -0.0065316693 0 19995300 -0.0065316704 -0.0065316704 -6.4542013e-07 -1.3360855e-06 -1.0613115e-06 4.6113653e-07 -0.0065316704 0 19995400 -0.0065316715 -0.0065316715 -6.2570235e-07 -1.2915935e-06 -1.0261307e-06 4.4061721e-07 -0.0065316715 0 19995500 -0.0065316726 -0.0065316726 -6.066469e-07 -1.2484691e-06 -9.9203478e-07 4.2056318e-07 -0.0065316726 0 19995600 -0.0065316737 -0.0065316737 -5.8822862e-07 -1.2066684e-06 -9.5898873e-07 4.0097121e-07 -0.0065316737 0 19995700 -0.0065316747 -0.0065316747 -5.7042348e-07 -1.1661491e-06 -9.2695877e-07 3.8183741e-07 -0.0065316747 0 19995800 -0.0065316758 -0.0065316758 -5.5320848e-07 -1.1268704e-06 -8.9591232e-07 3.6315731e-07 -0.0065316758 0 19995900 -0.0065316768 -0.0065316768 -5.3656153e-07 -1.0887928e-06 -8.6581774e-07 3.4492594e-07 -0.0065316768 0 19996000 -0.0065316778 -0.0065316778 -5.2046159e-07 -1.051878e-06 -8.3664457e-07 3.271378e-07 -0.0065316778 0 19996100 -0.0065316788 -0.0065316788 -5.0488843e-07 -1.016089e-06 -8.0836331e-07 3.0978704e-07 -0.0065316788 0 19996200 -0.0065316798 -0.0065316798 -4.8982267e-07 -9.8139005e-07 -7.8094541e-07 2.9286746e-07 -0.0065316798 0 19996300 -0.0065316807 -0.0065316807 -4.7524576e-07 -9.477465e-07 -7.5436329e-07 2.7637252e-07 -0.0065316807 0 19996400 -0.0065316817 -0.0065316817 -4.6113992e-07 -9.1512489e-07 -7.2859032e-07 2.6029544e-07 -0.0065316817 0 19996500 -0.0065316826 -0.0065316826 -4.4748809e-07 -8.8349283e-07 -7.0360069e-07 2.4462924e-07 -0.0065316826 0 19996600 -0.0065316836 -0.0065316836 -4.342739e-07 -8.5281895e-07 -6.7936945e-07 2.2936671e-07 -0.0065316836 0 19996700 -0.0065316845 -0.0065316845 -4.2148165e-07 -8.2307297e-07 -6.5587251e-07 2.1450053e-07 -0.0065316845 0 19996800 -0.0065316854 -0.0065316854 -4.0909629e-07 -7.9422558e-07 -6.3308655e-07 2.0002327e-07 -0.0065316854 0 19996900 -0.0065316863 -0.0065316863 -3.9710334e-07 -7.6624839e-07 -6.1098899e-07 1.8592735e-07 -0.0065316863 0 19997000 -0.0065316872 -0.0065316872 -3.8548893e-07 -7.3911394e-07 -5.8955806e-07 1.7220521e-07 -0.0065316872 0 19997100 -0.0065316881 -0.0065316881 -3.7423973e-07 -7.1279572e-07 -5.6877265e-07 1.5884917e-07 -0.0065316881 0 19997200 -0.006531689 -0.006531689 -3.6334292e-07 -6.87268e-07 -5.4861235e-07 1.4585157e-07 -0.006531689 0 19997300 -0.0065316899 -0.0065316899 -3.5278621e-07 -6.6250593e-07 -5.2905743e-07 1.3320473e-07 -0.0065316899 0 19997400 -0.0065316907 -0.0065316907 -3.4255777e-07 -6.3848551e-07 -5.1008881e-07 1.2090101e-07 -0.0065316907 0 19997500 -0.0065316916 -0.0065316916 -3.3264624e-07 -6.1518343e-07 -4.9168804e-07 1.0893276e-07 -0.0065316916 0 19997600 -0.0065316925 -0.0065316925 -3.2304068e-07 -5.9257719e-07 -4.7383723e-07 9.7292398e-08 -0.0065316925 0 19997700 -0.0065316933 -0.0065316933 -3.1373059e-07 -5.7064502e-07 -4.5651915e-07 8.5972389e-08 -0.0065316933 0 19997800 -0.0065316942 -0.0065316942 -3.0470587e-07 -5.4936583e-07 -4.3971704e-07 7.4965261e-08 -0.0065316942 0 19997900 -0.006531695 -0.006531695 -2.9595679e-07 -5.2871924e-07 -4.2341477e-07 6.4263645e-08 -0.006531695 0 19998000 -0.0065316958 -0.0065316958 -2.8747399e-07 -5.086855e-07 -4.0759668e-07 5.38602e-08 -0.0065316958 0 19998100 -0.0065316967 -0.0065316967 -2.7924849e-07 -4.8924554e-07 -3.9224765e-07 4.3747732e-08 -0.0065316967 0 19998200 -0.0065316975 -0.0065316975 -2.712716e-07 -4.7038087e-07 -3.7735305e-07 3.3919108e-08 -0.0065316975 0 19998300 -0.0065316983 -0.0065316983 -2.63535e-07 -4.5207361e-07 -3.6289871e-07 2.4367314e-08 -0.0065316983 0 19998400 -0.0065316991 -0.0065316991 -2.5603065e-07 -4.3430647e-07 -3.4887094e-07 1.5085441e-08 -0.0065316991 0 19998500 -0.0065317 -0.0065317 -2.4875082e-07 -4.1706269e-07 -3.3525646e-07 6.0667033e-09 -0.0065317 0 19998600 -0.0065317008 -0.0065317008 -2.4168804e-07 -4.0032608e-07 -3.2204246e-07 -2.6955938e-09 -0.0065317008 0 19998700 -0.0065317016 -0.0065317016 -2.3483515e-07 -3.8408094e-07 -3.0921651e-07 -1.1208007e-08 -0.0065317016 0 19998800 -0.0065317024 -0.0065317024 -2.2818523e-07 -3.683121e-07 -2.9676662e-07 -1.9476963e-08 -0.0065317024 0 19998900 -0.0065317032 -0.0065317032 -2.217316e-07 -3.5300487e-07 -2.8468115e-07 -2.7508792e-08 -0.0065317032 0 19999000 -0.006531704 -0.006531704 -2.1546786e-07 -3.3814502e-07 -2.7294886e-07 -3.5309685e-08 -0.006531704 0 19999100 -0.0065317047 -0.0065317047 -2.093878e-07 -3.2371882e-07 -2.6155887e-07 -4.2885702e-08 -0.0065317047 0 19999200 -0.0065317055 -0.0065317055 -2.0348545e-07 -3.0971293e-07 -2.5050064e-07 -5.0242787e-08 -0.0065317055 0 19999300 -0.0065317063 -0.0065317063 -1.9775506e-07 -2.9611445e-07 -2.3976397e-07 -5.7386755e-08 -0.0065317063 0 19999400 -0.0065317071 -0.0065317071 -1.9219105e-07 -2.8291089e-07 -2.2933899e-07 -6.4323287e-08 -0.0065317071 0 19999500 -0.0065317079 -0.0065317079 -1.8678811e-07 -2.7009021e-07 -2.1921617e-07 -7.1057952e-08 -0.0065317079 0 19999600 -0.0065317086 -0.0065317086 -1.8154104e-07 -2.576407e-07 -2.0938626e-07 -7.7596169e-08 -0.0065317086 0 19999700 -0.0065317094 -0.0065317094 -1.7644485e-07 -2.4555101e-07 -1.9984029e-07 -8.3943257e-08 -0.0065317094 0 19999800 -0.0065317102 -0.0065317102 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0 20003400 -0.0065317362 -0.0065317362 -6.0825512e-08 2.5734682e-08 1.4498413e-08 -2.2270963e-07 -0.0065317362 0 20003500 -0.0065317369 -0.0065317369 -5.9027027e-08 2.9835971e-08 1.7743376e-08 -2.2466043e-07 -0.0065317369 0 20003600 -0.0065317376 -0.0065317376 -5.72742e-08 3.3825358e-08 2.0900085e-08 -2.2654804e-07 -0.0065317376 0 20003700 -0.0065317383 -0.0065317383 -5.5565725e-08 3.7706021e-08 2.3971067e-08 -2.2837426e-07 -0.0065317383 0 20003800 -0.0065317389 -0.0065317389 -5.3900335e-08 4.148106e-08 2.6958749e-08 -2.3014081e-07 -0.0065317389 0 20003900 -0.0065317396 -0.0065317396 -5.2276816e-08 4.5153458e-08 2.9865486e-08 -2.3184939e-07 -0.0065317396 0 20004000 -0.0065317403 -0.0065317403 -5.0693972e-08 4.8726101e-08 3.2693564e-08 -2.3350158e-07 -0.0065317403 0 20004100 -0.006531741 -0.006531741 -4.9150671e-08 5.2201814e-08 3.544519e-08 -2.3509902e-07 -0.006531741 0 20004200 -0.0065317417 -0.0065317417 -4.764579e-08 5.5583308e-08 3.8122526e-08 -2.366432e-07 -0.0065317417 0 20004300 -0.0065317423 -0.0065317423 -4.6178251e-08 5.8873247e-08 4.0727647e-08 -2.3813565e-07 -0.0065317423 0 20004400 -0.006531743 -0.006531743 -4.474701e-08 6.2074189e-08 4.3262582e-08 -2.395778e-07 -0.006531743 0 20004500 -0.0065317437 -0.0065317437 -4.3351052e-08 6.5188613e-08 4.5729294e-08 -2.4097106e-07 -0.0065317437 0 20004600 -0.0065317443 -0.0065317443 -4.1989408e-08 6.8218928e-08 4.8129664e-08 -2.4231682e-07 -0.0065317443 0 20004700 -0.006531745 -0.006531745 -4.0661116e-08 7.1167485e-08 5.0465553e-08 -2.4361639e-07 -0.006531745 0 20004750 -0.0065317453 -0.0065317453 -4.0009194e-08 7.2611803e-08 5.1609876e-08 -2.4424926e-07 -0.0065317453 0 Loop time of 43.7246 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065316634741 -0.00653174534297 -0.00653174534965 Force two-norm initial, final = 9.9613e-06 2.58356e-06 Force max component initial, final = 8.87744e-06 4.593e-07 Final line search alpha, max atom move = 1 4.593e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.271 | 39.271 | 39.271 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1057 | 1.1057 | 1.1057 | 0.0 | 2.53 Output | 0.023749 | 0.023749 | 0.023749 | 0.0 | 0.05 Modify | 0.092303 | 0.092303 | 0.092303 | 0.0 | 0.21 Other | | 3.231 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20004750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20004750 -0.0065330858 -0.0065330858 -0.0020222779 0.00097158512 -0.00022190519 -0.0068165135 -0.0065330858 0 20004800 -0.0065330888 -0.0065330888 -3.3250588e-06 7.5103175e-05 1.3231381e-05 -9.8309733e-05 -0.0065330888 0 20004900 -0.0065330906 -0.0065330906 -1.4600117e-06 -2.8976527e-06 -2.5995103e-06 1.1171278e-06 -0.0065330906 0 20005000 -0.0065330924 -0.0065330924 -1.4174577e-06 -2.9217712e-06 -2.4648714e-06 1.1342696e-06 -0.0065330924 0 20005100 -0.0065330941 -0.0065330941 -1.376475e-06 -2.8428099e-06 -2.3977314e-06 1.1111164e-06 -0.0065330941 0 20005200 -0.0065330958 -0.0065330958 -1.3368993e-06 -2.7658737e-06 -2.3327479e-06 1.0879238e-06 -0.0065330958 0 20005300 -0.0065330974 -0.0065330974 -1.2986739e-06 -2.6911382e-06 -2.2696349e-06 1.0647514e-06 -0.0065330974 0 20005400 -0.0065330989 -0.0065330989 -1.2617449e-06 -2.6185381e-06 -2.2083351e-06 1.0416384e-06 -0.0065330989 0 20005500 -0.0065331004 -0.0065331004 -1.2260609e-06 -2.5480094e-06 -2.1487934e-06 1.0186201e-06 -0.0065331004 0 20005600 -0.0065331018 -0.0065331018 -1.1915728e-06 -2.4794902e-06 -2.0909568e-06 9.9572874e-07 -0.0065331018 0 20005700 -0.0065331032 -0.0065331032 -1.1582337e-06 -2.4129204e-06 -2.0347736e-06 9.7299299e-07 -0.0065331032 0 20005800 -0.0065331045 -0.0065331045 -1.125999e-06 -2.3482417e-06 -1.9801941e-06 9.5043877e-07 -0.0065331045 0 20005900 -0.0065331058 -0.0065331058 -1.0948261e-06 -2.2853977e-06 -1.9271697e-06 9.2808923e-07 -0.0065331058 0 20006000 -0.0065331071 -0.0065331071 -1.0646741e-06 -2.2243336e-06 -1.8756538e-06 9.0596504e-07 -0.0065331071 0 20006100 -0.0065331083 -0.0065331083 -1.0355042e-06 -2.1649963e-06 -1.8256008e-06 8.8408453e-07 -0.0065331083 0 20006200 -0.0065331095 -0.0065331095 -1.0072791e-06 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-0.0065331624 -0.0065331624 -1.5600324e-07 -2.5691594e-07 -2.1876815e-07 7.6743693e-09 -0.0065331624 0 20014400 -0.0065331629 -0.0065331629 -1.5300957e-07 -2.5014154e-07 -2.1306879e-07 4.1816039e-09 -0.0065331629 0 20014500 -0.0065331633 -0.0065331633 -1.5008355e-07 -2.435219e-07 -2.0749959e-07 7.7083141e-10 -0.0065331633 0 20014600 -0.0065331638 -0.0065331638 -1.4722335e-07 -2.3705297e-07 -2.0205714e-07 -2.5599564e-09 -0.0065331638 0 20014700 -0.0065331642 -0.0065331642 -1.4442724e-07 -2.3073083e-07 -1.9673814e-07 -5.8127607e-09 -0.0065331642 0 20014750 -0.0065331645 -0.0065331645 -1.4305269e-07 -2.2762361e-07 -1.9412393e-07 -7.4105225e-09 -0.0065331645 0 Loop time of 43.6321 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653308581672 -0.00653316446395 -0.00653316446854 Force two-norm initial, final = 1.87787e-05 2.14316e-06 Force max component initial, final = 1.80626e-05 3.84049e-07 Final line search alpha, max atom move = 1 3.84049e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0523 | 1.0523 | 1.0523 | 0.0 | 2.41 Output | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.10 Modify | 0.031189 | 0.031189 | 0.031189 | 0.0 | 0.07 Other | | 3.09 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20014750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20014750 -0.0065353537 -0.0065353537 -0.0032872162 0.00080379285 -0.00059517622 -0.010070265 -0.0065353537 0 20014800 -0.0065353596 -0.0065353596 -5.1457602e-06 9.9527515e-05 2.5912143e-05 -0.00014087694 -0.0065353596 0 20014900 -0.0065353628 -0.0065353628 -2.2091844e-06 -4.008338e-06 -3.9051117e-06 1.2858964e-06 -0.0065353628 0 20015000 -0.0065353659 -0.0065353659 -2.1467841e-06 -4.0379123e-06 -3.7375956e-06 1.3351555e-06 -0.0065353659 0 20015100 -0.0065353688 -0.0065353688 -2.0866977e-06 -3.9392754e-06 -3.6455357e-06 1.324718e-06 -0.0065353688 0 20015200 -0.0065353716 -0.0065353716 -2.0286879e-06 -3.8430144e-06 -3.5562338e-06 1.3131845e-06 -0.0065353716 0 20015300 -0.0065353743 -0.0065353743 -1.9726693e-06 -3.7493472e-06 -3.4693504e-06 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20024300 -0.006535457 -0.006535457 -2.8281793e-07 -5.5011624e-07 -5.0809498e-07 2.0975744e-07 -0.006535457 0 20024400 -0.0065354574 -0.0065354574 -2.7816386e-07 -5.4030365e-07 -4.9903436e-07 2.0484643e-07 -0.0065354574 0 20024500 -0.0065354578 -0.0065354578 -2.7361003e-07 -5.306995e-07 -4.9016642e-07 2.0003582e-07 -0.0065354578 0 20024600 -0.0065354581 -0.0065354581 -2.691538e-07 -5.2129853e-07 -4.814863e-07 1.9532343e-07 -0.0065354581 0 20024700 -0.0065354585 -0.0065354585 -2.6479265e-07 -5.1209568e-07 -4.7298933e-07 1.9070705e-07 -0.0065354585 0 20024750 -0.0065354587 -0.0065354587 -2.6264697e-07 -5.0756701e-07 -4.688081e-07 1.884342e-07 -0.0065354587 0 Loop time of 43.6556 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653535372513 -0.0065354586988 -0.00653545870253 Force two-norm initial, final = 2.74355e-05 1.92998e-06 Force max component initial, final = 2.66802e-05 3.19555e-07 Final line search alpha, max atom move = 1 3.19555e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.455 | 39.455 | 39.455 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0364 | 1.0364 | 1.0364 | 0.0 | 2.37 Output | 0.019669 | 0.019669 | 0.019669 | 0.0 | 0.05 Modify | 0.031143 | 0.031143 | 0.031143 | 0.0 | 0.07 Other | | 3.113 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20024750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20024750 -0.0065377952 -0.0065377952 -0.0034953713 0.0015635473 -0.00038063548 -0.011669026 -0.0065377952 0 20024800 -0.0065378036 -0.0065378036 -5.9578969e-06 0.00012888499 2.4537614e-05 -0.00017129629 -0.0065378036 0 20024900 -0.0065378084 -0.0065378084 -2.8054153e-06 -4.4575819e-06 -5.0124353e-06 1.0537713e-06 -0.0065378084 0 20025000 -0.0065378131 -0.0065378131 -2.7274367e-06 -4.5313091e-06 -4.7903488e-06 1.1393479e-06 -0.0065378131 0 20025100 -0.0065378176 -0.0065378176 -2.6523637e-06 -4.4272725e-06 -4.6795369e-06 1.1497183e-06 -0.0065378176 0 20025200 -0.0065378218 -0.0065378218 -2.5799082e-06 -4.3255292e-06 -4.5719643e-06 1.1577688e-06 -0.0065378218 0 20025300 -0.0065378259 -0.0065378259 -2.5099605e-06 -4.2264198e-06 -4.4671712e-06 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-0.0065379431 -0.0065379431 -3.9505019e-07 -7.3474113e-07 -7.736611e-07 3.2325165e-07 -0.0065379431 0 20034400 -0.0065379435 -0.0065379435 -3.8906664e-07 -7.2340492e-07 -7.6168785e-07 3.1789284e-07 -0.0065379435 0 20034500 -0.006537944 -0.006537944 -3.832082e-07 -7.1230012e-07 -7.4995953e-07 3.1263503e-07 -0.006537944 0 20034600 -0.0065379444 -0.0065379444 -3.7747166e-07 -7.0142106e-07 -7.3847016e-07 3.0747623e-07 -0.0065379444 0 20034700 -0.0065379448 -0.0065379448 -3.7185392e-07 -6.9076231e-07 -7.2721396e-07 3.0241452e-07 -0.0065379448 0 20034750 -0.006537945 -0.006537945 -3.6908865e-07 -6.8551387e-07 -7.2167154e-07 2.9991946e-07 -0.006537945 0 Loop time of 43.8134 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653779523499 -0.00653794500894 -0.00653794501308 Force two-norm initial, final = 3.20098e-05 2.0351e-06 Force max component initial, final = 3.09078e-05 3.6055e-07 Final line search alpha, max atom move = 1 3.6055e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.26 | 39.26 | 39.26 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83655 | 0.83655 | 0.83655 | 0.0 | 1.91 Output | 0.0034325 | 0.0034325 | 0.0034325 | 0.0 | 0.01 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.25 Other | | 3.604 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20034750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20034750 -0.0065407097 -0.0065407097 -0.0041048145 0.0017656544 -0.00041246818 -0.01366763 -0.0065407097 0 20034800 -0.0065407213 -0.0065407213 -7.0177964e-06 0.00015092055 3.1018785e-05 -0.00020299272 -0.0065407213 0 20034900 -0.0065407283 -0.0065407283 -3.3657842e-06 -4.5055274e-06 -6.1038686e-06 5.1204336e-07 -0.0065407283 0 20035000 -0.006540735 -0.006540735 -3.2735264e-06 -4.6120394e-06 -5.8505028e-06 6.4196308e-07 -0.006540735 0 20035100 -0.0065407414 -0.0065407414 -3.1847215e-06 -4.5114567e-06 -5.7226783e-06 6.799704e-07 -0.0065407414 0 20035200 -0.0065407476 -0.0065407476 -3.0990312e-06 -4.412932e-06 -5.5984273e-06 7.1426554e-07 -0.0065407476 0 20035300 -0.0065407536 -0.0065407536 -3.0163235e-06 -4.3168757e-06 -5.4772317e-06 7.4513698e-07 -0.0065407536 0 20035400 -0.0065407593 -0.0065407593 -2.9364728e-06 -4.2232229e-06 -5.3590118e-06 7.7281633e-07 -0.0065407593 0 20035500 -0.0065407647 -0.0065407647 -2.8593599e-06 -4.131909e-06 -5.2436914e-06 7.9752075e-07 -0.0065407647 0 20035600 -0.00654077 -0.00654077 -2.7848713e-06 -4.0428716e-06 -5.1311963e-06 8.1945402e-07 -0.00654077 0 20035700 -0.006540775 -0.006540775 -2.7128989e-06 -3.9560499e-06 -5.0214542e-06 8.3880726e-07 -0.006540775 0 20035800 -0.0065407799 -0.0065407799 -2.64334e-06 -3.871385e-06 -4.9143948e-06 8.5575972e-07 -0.0065407799 0 20035900 -0.0065407846 -0.0065407846 -2.5760966e-06 -3.7888195e-06 -4.8099496e-06 8.704795e-07 -0.0065407846 0 20036000 -0.0065407891 -0.0065407891 -2.5110753e-06 -3.708298e-06 -4.708052e-06 8.8312421e-07 -0.0065407891 0 20036100 -0.0065407934 -0.0065407934 -2.4481873e-06 -3.6297663e-06 -4.608637e-06 8.9384157e-07 -0.0065407934 0 20036200 -0.0065407976 -0.0065407976 -2.3873477e-06 -3.553172e-06 -4.5116413e-06 9.027701e-07 -0.0065407976 0 20036300 -0.0065408016 -0.0065408016 -2.3284759e-06 -3.478464e-06 -4.4170034e-06 9.1003959e-07 -0.0065408016 0 20036400 -0.0065408055 -0.0065408055 -2.2714948e-06 -3.4055927e-06 -4.3246633e-06 9.1577167e-07 -0.0065408055 0 20036500 -0.0065408092 -0.0065408092 -2.2163307e-06 -3.3345099e-06 -4.2345624e-06 9.2008027e-07 -0.0065408092 0 20036600 -0.0065408129 -0.0065408129 -2.1629135e-06 -3.2651687e-06 -4.1466439e-06 9.2307214e-07 -0.0065408129 0 20036700 -0.0065408163 -0.0065408163 -2.1111762e-06 -3.1975236e-06 -4.0608523e-06 9.2484723e-07 -0.0065408163 0 20036800 -0.0065408197 -0.0065408197 -2.0610548e-06 -3.1315301e-06 -3.9771336e-06 9.2549912e-07 -0.0065408197 0 20036900 -0.006540823 -0.006540823 -2.0124882e-06 -3.0671452e-06 -3.8954349e-06 9.2511541e-07 -0.006540823 0 20037000 -0.0065408261 -0.0065408261 -1.965418e-06 -3.0043269e-06 -3.8157052e-06 9.2377807e-07 -0.0065408261 0 20037100 -0.0065408292 -0.0065408292 -1.9197883e-06 -2.9430344e-06 -3.7378943e-06 9.2156383e-07 -0.0065408292 0 20037200 -0.0065408321 -0.0065408321 -1.8755457e-06 -2.8832281e-06 -3.6619536e-06 9.1854441e-07 -0.0065408321 0 20037300 -0.006540835 -0.006540835 -1.8326393e-06 -2.8248692e-06 -3.5878356e-06 9.1478692e-07 -0.006540835 0 20037400 -0.0065408377 -0.0065408377 -1.7910201e-06 -2.7679203e-06 -3.5154939e-06 9.1035406e-07 -0.0065408377 0 20037500 -0.0065408404 -0.0065408404 -1.7506413e-06 -2.7123447e-06 -3.4448837e-06 9.0530444e-07 -0.0065408404 0 20037600 -0.006540843 -0.006540843 -1.7114583e-06 -2.658107e-06 -3.3759608e-06 8.9969281e-07 -0.006540843 0 20037700 -0.0065408455 -0.0065408455 -1.6734283e-06 -2.6051724e-06 -3.3086826e-06 8.9357029e-07 -0.0065408455 0 20037800 -0.0065408479 -0.0065408479 -1.63651e-06 -2.5535073e-06 -3.2430074e-06 8.8698462e-07 -0.0065408479 0 20037900 -0.0065408503 -0.0065408503 -1.6006643e-06 -2.5030789e-06 -3.1788944e-06 8.7998035e-07 -0.0065408503 0 20038000 -0.0065408526 -0.0065408526 -1.5658534e-06 -2.4538552e-06 -3.1163041e-06 8.72599e-07 -0.0065408526 0 20038100 -0.0065408548 -0.0065408548 -1.5320413e-06 -2.4058052e-06 -3.0551979e-06 8.6487931e-07 -0.0065408548 0 20038200 -0.006540857 -0.006540857 -1.4991932e-06 -2.3588987e-06 -2.9955382e-06 8.5685738e-07 -0.006540857 0 20038300 -0.0065408591 -0.0065408591 -1.4672759e-06 -2.3131063e-06 -2.9372883e-06 8.4856681e-07 -0.0065408591 0 20038400 -0.0065408611 -0.0065408611 -1.4362576e-06 -2.2683991e-06 -2.8804126e-06 8.4003891e-07 -0.0065408611 0 20038500 -0.0065408631 -0.0065408631 -1.4061076e-06 -2.2247495e-06 -2.8248762e-06 8.3130277e-07 -0.0065408631 0 20038600 -0.0065408651 -0.0065408651 -1.3767967e-06 -2.1821302e-06 -2.7706453e-06 8.2238549e-07 -0.0065408651 0 20038700 -0.0065408669 -0.0065408669 -1.3482965e-06 -2.1405148e-06 -2.7176868e-06 8.133122e-07 -0.0065408669 0 20038800 -0.0065408688 -0.0065408688 -1.3205799e-06 -2.0998775e-06 -2.6659685e-06 8.0410627e-07 -0.0065408688 0 20038900 -0.0065408706 -0.0065408706 -1.293621e-06 -2.0601934e-06 -2.6154591e-06 7.9478936e-07 -0.0065408706 0 20039000 -0.0065408723 -0.0065408723 -1.2673948e-06 -2.021438e-06 -2.566128e-06 7.8538157e-07 -0.0065408723 0 20039100 -0.006540874 -0.006540874 -1.2418772e-06 -1.9835875e-06 -2.5179455e-06 7.7590151e-07 -0.006540874 0 20039200 -0.0065408757 -0.0065408757 -1.217045e-06 -1.946619e-06 -2.4708824e-06 7.6636639e-07 -0.0065408757 0 20039300 -0.0065408773 -0.0065408773 -1.1928761e-06 -1.9105098e-06 -2.4249106e-06 7.5679218e-07 -0.0065408773 0 20039400 -0.0065408788 -0.0065408788 -1.169349e-06 -1.875238e-06 -2.3800026e-06 7.4719354e-07 -0.0065408788 0 20039500 -0.0065408804 -0.0065408804 -1.1464432e-06 -1.8407824e-06 -2.3361314e-06 7.3758407e-07 -0.0065408804 0 20039600 -0.0065408819 -0.0065408819 -1.1241389e-06 -1.807122e-06 -2.293271e-06 7.2797627e-07 -0.0065408819 0 20039700 -0.0065408833 -0.0065408833 -1.102417e-06 -1.7742368e-06 -2.2513959e-06 7.1838164e-07 -0.0065408833 0 20039800 -0.0065408848 -0.0065408848 -1.0812592e-06 -1.7421071e-06 -2.2104812e-06 7.0881076e-07 -0.0065408848 0 20039900 -0.0065408862 -0.0065408862 -1.0606477e-06 -1.7107135e-06 -2.1705028e-06 6.9927334e-07 -0.0065408862 0 20040000 -0.0065408875 -0.0065408875 -1.0405655e-06 -1.6800376e-06 -2.1314372e-06 6.8977824e-07 -0.0065408875 0 20040100 -0.0065408889 -0.0065408889 -1.0209963e-06 -1.650061e-06 -2.0932614e-06 6.8033361e-07 -0.0065408889 0 20040200 -0.0065408902 -0.0065408902 -1.0019241e-06 -1.6207662e-06 -2.055953e-06 6.7094682e-07 -0.0065408902 0 20040300 -0.0065408915 -0.0065408915 -9.8333387e-07 -1.5921359e-06 -2.0194904e-06 6.6162463e-07 -0.0065408915 0 20040400 -0.0065408927 -0.0065408927 -9.6521073e-07 -1.5641532e-06 -1.9838522e-06 6.5237319e-07 -0.0065408927 0 20040500 -0.0065408939 -0.0065408939 -9.4754057e-07 -1.5368019e-06 -1.9490178e-06 6.43198e-07 -0.0065408939 0 20040600 -0.0065408951 -0.0065408951 -9.3030968e-07 -1.5100661e-06 -1.914967e-06 6.3410407e-07 -0.0065408951 0 20040700 -0.0065408963 -0.0065408963 -9.135049e-07 -1.4839302e-06 -1.8816804e-06 6.250959e-07 -0.0065408963 0 20040800 -0.0065408975 -0.0065408975 -8.9711347e-07 -1.4583792e-06 -1.8491387e-06 6.1617752e-07 -0.0065408975 0 20040900 -0.0065408986 -0.0065408986 -8.811231e-07 -1.4333984e-06 -1.8173234e-06 6.0735248e-07 -0.0065408986 0 20041000 -0.0065408997 -0.0065408997 -8.6552193e-07 -1.4089735e-06 -1.7862163e-06 5.98624e-07 -0.0065408997 0 20041100 -0.0065409008 -0.0065409008 -8.502985e-07 -1.3850906e-06 -1.7557998e-06 5.8999485e-07 -0.0065409008 0 20041200 -0.0065409018 -0.0065409018 -8.3544174e-07 -1.361736e-06 -1.7260567e-06 5.8146748e-07 -0.0065409018 0 20041300 -0.0065409029 -0.0065409029 -8.2094095e-07 -1.3388967e-06 -1.6969702e-06 5.7304402e-07 -0.0065409029 0 20041400 -0.0065409039 -0.0065409039 -8.0678581e-07 -1.3165597e-06 -1.668524e-06 5.6472624e-07 -0.0065409039 0 20041500 -0.0065409049 -0.0065409049 -7.9296633e-07 -1.2947125e-06 -1.6407022e-06 5.5651572e-07 -0.0065409049 0 20041600 -0.0065409059 -0.0065409059 -7.7947288e-07 -1.273343e-06 -1.6134894e-06 5.4841368e-07 -0.0065409059 0 20041700 -0.0065409069 -0.0065409069 -7.6629613e-07 -1.2524392e-06 -1.5868704e-06 5.4042118e-07 -0.0065409069 0 20041800 -0.0065409078 -0.0065409078 -7.5342705e-07 -1.2319896e-06 -1.5608305e-06 5.3253899e-07 -0.0065409078 0 20041900 -0.0065409087 -0.0065409087 -7.4085692e-07 -1.211983e-06 -1.5353555e-06 5.2476771e-07 -0.0065409087 0 20042000 -0.0065409096 -0.0065409096 -7.2857732e-07 -1.1924083e-06 -1.5104314e-06 5.1710774e-07 -0.0065409096 0 20042100 -0.0065409105 -0.0065409105 -7.1658008e-07 -1.1732549e-06 -1.4860446e-06 5.0955929e-07 -0.0065409105 0 20042200 -0.0065409114 -0.0065409114 -7.0485731e-07 -1.1545125e-06 -1.4621819e-06 5.0212244e-07 -0.0065409114 0 20042300 -0.0065409123 -0.0065409123 -6.9340138e-07 -1.1361708e-06 -1.4388304e-06 4.9479706e-07 -0.0065409123 0 20042400 -0.0065409132 -0.0065409132 -6.8220488e-07 -1.11822e-06 -1.4159776e-06 4.8758295e-07 -0.0065409132 0 20042500 -0.006540914 -0.006540914 -6.7126067e-07 -1.1006505e-06 -1.3936112e-06 4.8047973e-07 -0.006540914 0 20042600 -0.0065409148 -0.0065409148 -6.6056181e-07 -1.083453e-06 -1.3717194e-06 4.7348694e-07 -0.0065409148 0 20042700 -0.0065409156 -0.0065409156 -6.501016e-07 -1.0666184e-06 -1.3502904e-06 4.6660399e-07 -0.0065409156 0 20042800 -0.0065409164 -0.0065409164 -6.3987354e-07 -1.0501377e-06 -1.3293131e-06 4.5983021e-07 -0.0065409164 0 20042900 -0.0065409172 -0.0065409172 -6.2987134e-07 -1.0340024e-06 -1.3087764e-06 4.5316481e-07 -0.0065409172 0 20043000 -0.006540918 -0.006540918 -6.2008888e-07 -1.018204e-06 -1.2886696e-06 4.4660698e-07 -0.006540918 0 20043100 -0.0065409188 -0.0065409188 -6.105203e-07 -1.0027343e-06 -1.2689823e-06 4.4015576e-07 -0.0065409188 0 20043200 -0.0065409195 -0.0065409195 -6.0115982e-07 -9.8758541e-07 -1.2497043e-06 4.3381022e-07 -0.0065409195 0 20043300 -0.0065409203 -0.0065409203 -5.9200194e-07 -9.7274948e-07 -1.2308256e-06 4.2756927e-07 -0.0065409203 0 20043400 -0.006540921 -0.006540921 -5.8304127e-07 -9.5821895e-07 -1.2123367e-06 4.2143183e-07 -0.006540921 0 20043500 -0.0065409217 -0.0065409217 -5.7427258e-07 -9.4398645e-07 -1.194228e-06 4.1539675e-07 -0.0065409217 0 20043600 -0.0065409224 -0.0065409224 -5.6569083e-07 -9.3004479e-07 -1.1764906e-06 4.0946286e-07 -0.0065409224 0 20043700 -0.0065409231 -0.0065409231 -5.5729113e-07 -9.16387e-07 -1.1591153e-06 4.0362893e-07 -0.0065409231 0 20043800 -0.0065409238 -0.0065409238 -5.4906872e-07 -9.0300625e-07 -1.1420936e-06 3.9789369e-07 -0.0065409238 0 20043900 -0.0065409245 -0.0065409245 -5.4101897e-07 -8.8989588e-07 -1.1254169e-06 3.9225589e-07 -0.0065409245 0 20044000 -0.0065409251 -0.0065409251 -5.3313744e-07 -8.7704945e-07 -1.1090771e-06 3.8671421e-07 -0.0065409251 0 20044100 -0.0065409258 -0.0065409258 -5.2541979e-07 -8.6446065e-07 -1.093066e-06 3.8126731e-07 -0.0065409258 0 20044200 -0.0065409264 -0.0065409264 -5.1786178e-07 -8.5212334e-07 -1.0773759e-06 3.7591387e-07 -0.0065409264 0 20044300 -0.0065409271 -0.0065409271 -5.1045935e-07 -8.4003154e-07 -1.0619991e-06 3.7065254e-07 -0.0065409271 0 20044400 -0.0065409277 -0.0065409277 -5.0320854e-07 -8.2817944e-07 -1.0469281e-06 3.6548192e-07 -0.0065409277 0 20044500 -0.0065409283 -0.0065409283 -4.9610549e-07 -8.1656136e-07 -1.0321558e-06 3.6040066e-07 -0.0065409283 0 20044600 -0.0065409289 -0.0065409289 -4.8914647e-07 -8.0517177e-07 -1.017675e-06 3.5540737e-07 -0.0065409289 0 20044700 -0.0065409295 -0.0065409295 -4.8232785e-07 -7.9400528e-07 -1.003479e-06 3.5050069e-07 -0.0065409295 0 20044750 -0.0065409298 -0.0065409298 -4.7897008e-07 -7.8850405e-07 -9.9648559e-07 3.4807939e-07 -0.0065409298 0 Loop time of 43.8456 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654070969422 -0.00654092983821 -0.00654092984418 Force two-norm initial, final = 3.74982e-05 2.44258e-06 Force max component initial, final = 3.61907e-05 5.43856e-07 Final line search alpha, max atom move = 1 5.43856e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.994 | 39.994 | 39.994 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82892 | 0.82892 | 0.82892 | 0.0 | 1.89 Output | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 0.01 Modify | 0.031199 | 0.031199 | 0.031199 | 0.0 | 0.07 Other | | 2.988 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20044750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20044750 -0.0065441916 -0.0065441916 -0.0047953233 0.0019974913 -0.00051203646 -0.015871425 -0.0065441916 0 20044800 -0.0065442072 -0.0065442072 -8.0259622e-06 0.00017822683 3.6048595e-05 -0.00023835331 -0.0065442072 0 20044900 -0.0065442167 -0.0065442167 -3.83902e-06 -4.0390446e-06 -7.1756678e-06 -3.0234772e-07 -0.0065442167 0 20045000 -0.0065442258 -0.0065442258 -3.7356035e-06 -4.1986445e-06 -6.8858265e-06 -1.2233946e-07 -0.0065442258 0 20045100 -0.0065442346 -0.0065442346 -3.6360585e-06 -4.1109772e-06 -6.7438073e-06 -5.3391024e-08 -0.0065442346 0 20045200 -0.0065442431 -0.0065442431 -3.5400066e-06 -4.0249175e-06 -6.6056057e-06 1.0503375e-08 -0.0065442431 0 20045300 -0.0065442512 -0.0065442512 -3.4472994e-06 -3.9409761e-06 -6.4706245e-06 6.9702545e-08 -0.0065442512 0 20045400 -0.006544259 -0.006544259 -3.3577957e-06 -3.8590966e-06 -6.3387846e-06 1.2449405e-07 -0.006544259 0 20045500 -0.0065442666 -0.0065442666 -3.2713616e-06 -3.779223e-06 -6.2100104e-06 1.7514862e-07 -0.0065442666 0 20045600 -0.0065442738 -0.0065442738 -3.1878694e-06 -3.701301e-06 -6.0842283e-06 2.2192117e-07 -0.0065442738 0 20045700 -0.0065442808 -0.0065442808 -3.1071976e-06 -3.6252782e-06 -5.9613663e-06 2.6505174e-07 -0.0065442808 0 20045800 -0.0065442876 -0.0065442876 -3.0292305e-06 -3.5511036e-06 -5.8413544e-06 3.0476633e-07 -0.0065442876 0 20045900 -0.0065442941 -0.0065442941 -2.9538581e-06 -3.4787278e-06 -5.7241242e-06 3.4127772e-07 -0.0065442941 0 20046000 -0.0065443003 -0.0065443003 -2.8809753e-06 -3.4081031e-06 -5.6096091e-06 3.7478626e-07 -0.0065443003 0 20046100 -0.0065443064 -0.0065443064 -2.8104822e-06 -3.3391831e-06 -5.4977439e-06 4.0548051e-07 -0.0065443064 0 20046200 -0.0065443122 -0.0065443122 -2.7422833e-06 -3.2719228e-06 -5.3884653e-06 4.3353802e-07 -0.0065443122 0 20046300 -0.0065443179 -0.0065443179 -2.6762879e-06 -3.2062785e-06 -5.2817112e-06 4.5912589e-07 -0.0065443179 0 20046400 -0.0065443234 -0.0065443234 -2.6124093e-06 -3.1422078e-06 -5.1774214e-06 4.8240141e-07 -0.0065443234 0 20046500 -0.0065443286 -0.0065443286 -2.5505646e-06 -3.0796697e-06 -5.0755367e-06 5.035126e-07 -0.0065443286 0 20046600 -0.0065443338 -0.0065443338 -2.490675e-06 -3.0186241e-06 -4.9759996e-06 5.2259879e-07 -0.0065443338 0 20046700 -0.0065443387 -0.0065443387 -2.4326651e-06 -2.9590323e-06 -4.878754e-06 5.3979105e-07 -0.0065443387 0 20046800 -0.0065443435 -0.0065443435 -2.3764629e-06 -2.9008565e-06 -4.783745e-06 5.5521273e-07 -0.0065443435 0 20046900 -0.0065443481 -0.0065443481 -2.3219998e-06 -2.8440602e-06 -4.690919e-06 5.6897987e-07 -0.0065443481 0 20047000 -0.0065443526 -0.0065443526 -2.26921e-06 -2.7886079e-06 -4.6002238e-06 5.8120162e-07 -0.0065443526 0 20047100 -0.006544357 -0.006544357 -2.2180308e-06 -2.7344647e-06 -4.5116083e-06 5.9198068e-07 -0.006544357 0 20047200 -0.0065443612 -0.0065443612 -2.1684022e-06 -2.6815973e-06 -4.4250228e-06 6.0141361e-07 -0.0065443612 0 20047300 -0.0065443653 -0.0065443653 -2.1202668e-06 -2.6299729e-06 -4.3404187e-06 6.0959121e-07 -0.0065443653 0 20047400 -0.0065443693 -0.0065443693 -2.0735697e-06 -2.5795596e-06 -4.2577484e-06 6.1659889e-07 -0.0065443693 0 20047500 -0.0065443731 -0.0065443731 -2.0282584e-06 -2.5303266e-06 -4.1769656e-06 6.2251691e-07 -0.0065443731 0 20047600 -0.0065443769 -0.0065443769 -1.9842828e-06 -2.4822439e-06 -4.0980251e-06 6.2742071e-07 -0.0065443769 0 20047700 -0.0065443805 -0.0065443805 -1.9415945e-06 -2.4352821e-06 -4.0208827e-06 6.3138121e-07 -0.0065443805 0 20047800 -0.006544384 -0.006544384 -1.9001477e-06 -2.3894128e-06 -3.9454953e-06 6.3446506e-07 -0.006544384 0 20047900 -0.0065443875 -0.0065443875 -1.8598981e-06 -2.3446083e-06 -3.8718208e-06 6.3673483e-07 -0.0065443875 0 20048000 -0.0065443908 -0.0065443908 -1.8208035e-06 -2.3008417e-06 -3.799818e-06 6.3824935e-07 -0.0065443908 0 20048100 -0.0065443941 -0.0065443941 -1.7828233e-06 -2.2580867e-06 -3.729447e-06 6.3906383e-07 -0.0065443941 0 20048200 -0.0065443972 -0.0065443972 -1.7459187e-06 -2.2163179e-06 -3.6606684e-06 6.3923012e-07 -0.0065443972 0 20048300 -0.0065444003 -0.0065444003 -1.7100525e-06 -2.1755104e-06 -3.5934441e-06 6.3879691e-07 -0.0065444003 0 20048400 -0.0065444033 -0.0065444033 -1.6751889e-06 -2.13564e-06 -3.5277367e-06 6.3780989e-07 -0.0065444033 0 20048500 -0.0065444063 -0.0065444063 -1.6412937e-06 -2.0966832e-06 -3.4635098e-06 6.3631189e-07 -0.0065444063 0 20048600 -0.0065444091 -0.0065444091 -1.6083339e-06 -2.0586171e-06 -3.4007278e-06 6.3434317e-07 -0.0065444091 0 20048700 -0.0065444119 -0.0065444119 -1.576278e-06 -2.0214193e-06 -3.3393561e-06 6.3194139e-07 -0.0065444119 0 20048800 -0.0065444146 -0.0065444146 -1.5450956e-06 -1.9850682e-06 -3.2793607e-06 6.2914193e-07 -0.0065444146 0 20048900 -0.0065444172 -0.0065444172 -1.5147577e-06 -1.9495425e-06 -3.2207085e-06 6.2597791e-07 -0.0065444172 0 20049000 -0.0065444198 -0.0065444198 -1.4852362e-06 -1.9148218e-06 -3.1633674e-06 6.2248041e-07 -0.0065444198 0 20049100 -0.0065444224 -0.0065444224 -1.4565043e-06 -1.8808858e-06 -3.1073056e-06 6.1867846e-07 -0.0065444224 0 20049200 -0.0065444248 -0.0065444248 -1.4285362e-06 -1.8477152e-06 -3.0524926e-06 6.1459932e-07 -0.0065444248 0 20049300 -0.0065444272 -0.0065444272 -1.4013069e-06 -1.8152908e-06 -2.9988983e-06 6.1026848e-07 -0.0065444272 0 20049400 -0.0065444296 -0.0065444296 -1.3747926e-06 -1.7835942e-06 -2.9464934e-06 6.0570977e-07 -0.0065444296 0 20049500 -0.0065444319 -0.0065444319 -1.3489704e-06 -1.7526073e-06 -2.8952493e-06 6.0094547e-07 -0.0065444319 0 20049600 -0.0065444341 -0.0065444341 -1.3238181e-06 -1.7223125e-06 -2.8451382e-06 5.9599645e-07 -0.0065444341 0 20049700 -0.0065444363 -0.0065444363 -1.2993144e-06 -1.6926927e-06 -2.7961328e-06 5.908822e-07 -0.0065444363 0 20049800 -0.0065444385 -0.0065444385 -1.2754389e-06 -1.6637312e-06 -2.7482065e-06 5.8562089e-07 -0.0065444385 0 20049900 -0.0065444406 -0.0065444406 -1.2521719e-06 -1.6354118e-06 -2.7013334e-06 5.8022949e-07 -0.0065444406 0 20050000 -0.0065444426 -0.0065444426 -1.2294943e-06 -1.6077186e-06 -2.6554883e-06 5.7472388e-07 -0.0065444426 0 20050100 -0.0065444447 -0.0065444447 -1.2073879e-06 -1.5806362e-06 -2.6106464e-06 5.6911878e-07 -0.0065444447 0 20050200 -0.0065444466 -0.0065444466 -1.1858351e-06 -1.5541496e-06 -2.5667837e-06 5.6342798e-07 -0.0065444466 0 20050300 -0.0065444486 -0.0065444486 -1.1648188e-06 -1.5282442e-06 -2.5238766e-06 5.5766432e-07 -0.0065444486 0 20050400 -0.0065444505 -0.0065444505 -1.1443228e-06 -1.5029056e-06 -2.4819024e-06 5.5183967e-07 -0.0065444505 0 20050500 -0.0065444523 -0.0065444523 -1.1243312e-06 -1.4781201e-06 -2.4408385e-06 5.4596516e-07 -0.0065444523 0 20050600 -0.0065444542 -0.0065444542 -1.1048287e-06 -1.453874e-06 -2.4006632e-06 5.4005109e-07 -0.0065444542 0 20050700 -0.006544456 -0.006544456 -1.0858009e-06 -1.4301543e-06 -2.3613553e-06 5.3410699e-07 -0.006544456 0 20050800 -0.0065444577 -0.0065444577 -1.0672333e-06 -1.4069479e-06 -2.3228938e-06 5.2814177e-07 -0.0065444577 0 20050900 -0.0065444594 -0.0065444594 -1.0491125e-06 -1.3842425e-06 -2.2852587e-06 5.2216362e-07 -0.0065444594 0 20051000 -0.0065444611 -0.0065444611 -1.0314252e-06 -1.3620258e-06 -2.24843e-06 5.1618016e-07 -0.0065444611 0 20051100 -0.0065444628 -0.0065444628 -1.0141587e-06 -1.3402859e-06 -2.2123886e-06 5.1019841e-07 -0.0065444628 0 20051200 -0.0065444644 -0.0065444644 -9.9730064e-07 -1.3190112e-06 -2.1771156e-06 5.0422487e-07 -0.0065444644 0 20051300 -0.006544466 -0.006544466 -9.8083923e-07 -1.2981905e-06 -2.1425927e-06 4.9826553e-07 -0.006544466 0 20051400 -0.0065444676 -0.0065444676 -9.6476296e-07 -1.2778128e-06 -2.108802e-06 4.9232589e-07 -0.0065444676 0 20051500 -0.0065444691 -0.0065444691 -9.4906077e-07 -1.2578673e-06 -2.0757261e-06 4.8641102e-07 -0.0065444691 0 20051600 -0.0065444706 -0.0065444706 -9.3372195e-07 -1.2383436e-06 -2.0433478e-06 4.8052557e-07 -0.0065444706 0 20051700 -0.0065444721 -0.0065444721 -9.1873614e-07 -1.2192315e-06 -2.0116507e-06 4.746738e-07 -0.0065444721 0 20051800 -0.0065444736 -0.0065444736 -9.0409335e-07 -1.2005211e-06 -1.9806186e-06 4.6885959e-07 -0.0065444736 0 20051900 -0.006544475 -0.006544475 -8.897839e-07 -1.1822027e-06 -1.9502355e-06 4.6308652e-07 -0.006544475 0 20052000 -0.0065444765 -0.0065444765 -8.7579846e-07 -1.164267e-06 -1.9204862e-06 4.5735778e-07 -0.0065444765 0 20052100 -0.0065444778 -0.0065444778 -8.6212796e-07 -1.1467047e-06 -1.8913555e-06 4.5167631e-07 -0.0065444778 0 20052200 -0.0065444792 -0.0065444792 -8.4876367e-07 -1.1295068e-06 -1.8628289e-06 4.4604479e-07 -0.0065444792 0 20052300 -0.0065444806 -0.0065444806 -8.356971e-07 -1.1126648e-06 -1.8348921e-06 4.4046555e-07 -0.0065444806 0 20052400 -0.0065444819 -0.0065444819 -8.2292008e-07 -1.09617e-06 -1.807531e-06 4.3494076e-07 -0.0065444819 0 20052500 -0.0065444832 -0.0065444832 -8.1042468e-07 -1.0800142e-06 -1.7807322e-06 4.2947233e-07 -0.0065444832 0 20052600 -0.0065444845 -0.0065444845 -7.9820321e-07 -1.0641893e-06 -1.7544823e-06 4.2406193e-07 -0.0065444845 0 20052700 -0.0065444858 -0.0065444858 -7.8624826e-07 -1.0486875e-06 -1.7287684e-06 4.1871108e-07 -0.0065444858 0 20052800 -0.006544487 -0.006544487 -7.745526e-07 -1.033501e-06 -1.7035779e-06 4.1342109e-07 -0.006544487 0 20052900 -0.0065444882 -0.0065444882 -7.631093e-07 -1.0186225e-06 -1.6788985e-06 4.0819308e-07 -0.0065444882 0 20053000 -0.0065444894 -0.0065444894 -7.5191157e-07 -1.0040445e-06 -1.6547182e-06 4.0302803e-07 -0.0065444894 0 20053100 -0.0065444906 -0.0065444906 -7.409529e-07 -9.8976011e-07 -1.6310253e-06 3.9792674e-07 -0.0065444906 0 20053200 -0.0065444918 -0.0065444918 -7.3022694e-07 -9.757623e-07 -1.6078084e-06 3.9288994e-07 -0.0065444918 0 20053300 -0.006544493 -0.006544493 -7.1972754e-07 -9.6204434e-07 -1.5850564e-06 3.8791814e-07 -0.006544493 0 20053400 -0.0065444941 -0.0065444941 -7.0944876e-07 -9.4859967e-07 -1.5627584e-06 3.8301179e-07 -0.0065444941 0 20053500 -0.0065444952 -0.0065444952 -6.9938482e-07 -9.3542185e-07 -1.5409038e-06 3.7817121e-07 -0.0065444952 0 20053600 -0.0065444963 -0.0065444963 -6.8953013e-07 -9.2250467e-07 -1.5194823e-06 3.7339661e-07 -0.0065444963 0 20053700 -0.0065444974 -0.0065444974 -6.7987927e-07 -9.0984201e-07 -1.4984839e-06 3.6868811e-07 -0.0065444974 0 20053800 -0.0065444985 -0.0065444985 -6.7042696e-07 -8.9742795e-07 -1.4778987e-06 3.6404574e-07 -0.0065444985 0 20053900 -0.0065444996 -0.0065444996 -6.6116812e-07 -8.8525668e-07 -1.4577171e-06 3.5946944e-07 -0.0065444996 0 20054000 -0.0065445006 -0.0065445006 -6.5209777e-07 -8.7332257e-07 -1.4379298e-06 3.549591e-07 -0.0065445006 0 20054100 -0.0065445017 -0.0065445017 -6.4321113e-07 -8.6162013e-07 -1.4185278e-06 3.5051453e-07 -0.0065445017 0 20054200 -0.0065445027 -0.0065445027 -6.3450354e-07 -8.5014398e-07 -1.3995021e-06 3.4613543e-07 -0.0065445027 0 20054300 -0.0065445037 -0.0065445037 -6.2597046e-07 -8.3888891e-07 -1.380844e-06 3.4182152e-07 -0.0065445037 0 20054400 -0.0065445047 -0.0065445047 -6.1760751e-07 -8.2784979e-07 -1.3625451e-06 3.3757241e-07 -0.0065445047 0 20054500 -0.0065445057 -0.0065445057 -6.0941042e-07 -8.1702168e-07 -1.3445973e-06 3.3338767e-07 -0.0065445057 0 20054600 -0.0065445066 -0.0065445066 -6.0137507e-07 -8.0639973e-07 -1.3269923e-06 3.2926684e-07 -0.0065445066 0 20054700 -0.0065445076 -0.0065445076 -5.9349742e-07 -7.9597921e-07 -1.3097225e-06 3.2520941e-07 -0.0065445076 0 20054750 -0.0065445081 -0.0065445081 -5.8961652e-07 -7.9084304e-07 -1.3012108e-06 3.232043e-07 -0.0065445081 0 Loop time of 43.9061 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654419157306 -0.00654450805835 -0.00654450806779 Force two-norm initial, final = 4.35158e-05 3.07235e-06 Force max component initial, final = 4.20113e-05 7.36046e-07 Final line search alpha, max atom move = 1 7.36046e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96693 | 0.96693 | 0.96693 | 0.0 | 2.20 Output | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.05 Modify | 0.072073 | 0.072073 | 0.072073 | 0.0 | 0.16 Other | | 3.103 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20054750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20054750 -0.0065478591 -0.0065478591 -0.0048597719 0.0022376462 -0.00038712136 -0.016429841 -0.0065478591 0 20054800 -0.0065478767 -0.0065478767 -8.2690248e-06 0.00019034169 3.7114918e-05 -0.00025226369 -0.0065478767 0 20054900 -0.0065478884 -0.0065478884 -4.0793299e-06 -3.0182731e-06 -8.0237779e-06 -1.1959388e-06 -0.0065478884 0 20055000 -0.0065478997 -0.0065478997 -3.9703862e-06 -3.2191356e-06 -7.7132164e-06 -9.7880675e-07 -0.0065478997 0 20055100 -0.0065479105 -0.0065479105 -3.8655481e-06 -3.1529924e-06 -7.5607948e-06 -8.8285707e-07 -0.0065479105 0 20055200 -0.006547921 -0.006547921 -3.7644192e-06 -3.0879367e-06 -7.4123285e-06 -7.9299243e-07 -0.006547921 0 20055300 -0.0065479311 -0.0065479311 -3.6668407e-06 -3.0245318e-06 -7.2671856e-06 -7.0880476e-07 -0.0065479311 0 20055400 -0.0065479408 -0.0065479408 -3.5726617e-06 -2.96273e-06 -7.1252879e-06 -6.2996719e-07 -0.0065479408 0 20055500 -0.0065479502 -0.0065479502 -3.4817387e-06 -2.9024838e-06 -6.9865611e-06 -5.5617127e-07 -0.0065479502 0 20055600 -0.0065479593 -0.0065479593 -3.3939352e-06 -2.8437474e-06 -6.8509323e-06 -4.871259e-07 -0.0065479593 0 20055700 -0.0065479681 -0.0065479681 -3.3091213e-06 -2.7864768e-06 -6.7183307e-06 -4.225563e-07 -0.0065479681 0 20055800 -0.0065479765 -0.0065479765 -3.2271731e-06 -2.7306293e-06 -6.5886869e-06 -3.6220314e-07 -0.0065479765 0 20055900 -0.0065479847 -0.0065479847 -3.147973e-06 -2.676164e-06 -6.4619333e-06 -3.0582166e-07 -0.0065479847 0 20056000 -0.0065479926 -0.0065479926 -3.0714087e-06 -2.6230413e-06 -6.3380038e-06 -2.5318085e-07 -0.0065479926 0 20056100 -0.0065480003 -0.0065480003 -2.9973732e-06 -2.5712231e-06 -6.2168339e-06 -2.0406267e-07 -0.0065480003 0 20056200 -0.0065480077 -0.0065480077 -2.9257648e-06 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-0.0065482493 -0.0065482493 -7.9329172e-07 -7.7030044e-07 -1.8640651e-06 2.5449038e-07 -0.0065482493 0 20063500 -0.0065482509 -0.0065482509 -7.8263107e-07 -7.6019569e-07 -1.8391959e-06 2.5149837e-07 -0.0065482509 0 20063600 -0.0065482525 -0.0065482525 -7.7218779e-07 -7.5028564e-07 -1.8148081e-06 2.4853035e-07 -0.0065482525 0 20063700 -0.0065482541 -0.0065482541 -7.6195627e-07 -7.4056582e-07 -1.7908908e-06 2.455878e-07 -0.0065482541 0 20063800 -0.0065482556 -0.0065482556 -7.5193105e-07 -7.3103187e-07 -1.7674333e-06 2.4267202e-07 -0.0065482556 0 20063900 -0.0065482572 -0.0065482572 -7.4210686e-07 -7.2167952e-07 -1.7444253e-06 2.3978422e-07 -0.0065482572 0 20064000 -0.0065482587 -0.0065482587 -7.3247858e-07 -7.1250462e-07 -1.7218565e-06 2.3692543e-07 -0.0065482587 0 20064100 -0.0065482601 -0.0065482601 -7.2304123e-07 -7.0350313e-07 -1.6997172e-06 2.3409662e-07 -0.0065482601 0 20064200 -0.0065482616 -0.0065482616 -7.1379001e-07 -6.946711e-07 -1.6779976e-06 2.3129864e-07 -0.0065482616 0 20064300 -0.0065482631 -0.0065482631 -7.0472024e-07 -6.8600468e-07 -1.6566883e-06 2.2853223e-07 -0.0065482631 0 20064400 -0.0065482645 -0.0065482645 -6.9582737e-07 -6.7750011e-07 -1.63578e-06 2.2579804e-07 -0.0065482645 0 20064500 -0.0065482659 -0.0065482659 -6.8710702e-07 -6.6915375e-07 -1.6152639e-06 2.2309662e-07 -0.0065482659 0 20064600 -0.0065482673 -0.0065482673 -6.7855488e-07 -6.60962e-07 -1.5951311e-06 2.2042849e-07 -0.0065482673 0 20064700 -0.0065482687 -0.0065482687 -6.7016683e-07 -6.529214e-07 -1.5753731e-06 2.1779404e-07 -0.0065482687 0 20064750 -0.0065482694 -0.0065482694 -6.6603306e-07 -6.4895672e-07 -1.565632e-06 2.1648954e-07 -0.0065482694 0 Loop time of 43.8808 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654785905245 -0.0065482693722 -0.00654826938587 Force two-norm initial, final = 4.52463e-05 3.69743e-06 Force max component initial, final = 4.34715e-05 8.95778e-07 Final line search alpha, max atom move = 1 8.95778e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.781 | 39.781 | 39.781 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0558 | 1.0558 | 1.0558 | 0.0 | 2.41 Output | 0.003437 | 0.003437 | 0.003437 | 0.0 | 0.01 Modify | 0.031156 | 0.031156 | 0.031156 | 0.0 | 0.07 Other | | 3.009 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20064750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20064750 -0.006551924 -0.006551924 -0.00523232 0.0016361941 -0.00026677552 -0.017066379 -0.006551924 0 20064800 -0.0065519433 -0.0065519433 -8.5134701e-06 0.00017828544 5.7571834e-05 -0.00026139769 -0.0065519433 0 20064900 -0.0065519569 -0.0065519569 -4.1288255e-06 -1.6829678e-06 -8.6182521e-06 -2.0852566e-06 -0.0065519569 0 20065000 -0.0065519701 -0.0065519701 -4.0194291e-06 -1.8687124e-06 -8.349178e-06 -1.8403969e-06 -0.0065519701 0 20065100 -0.0065519828 -0.0065519828 -3.914168e-06 -1.8288039e-06 -8.19046e-06 -1.7232401e-06 -0.0065519828 0 20065200 -0.006551995 -0.006551995 -3.8126639e-06 -1.7895769e-06 -8.0355914e-06 -1.6128233e-06 -0.006551995 0 20065300 -0.0065520069 -0.0065520069 -3.7147548e-06 -1.7514822e-06 -7.8840677e-06 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0 20072500 -0.0065523804 -0.0065523804 -9.5117893e-07 -5.2113106e-07 -2.3980662e-06 6.5660527e-08 -0.0065523804 0 20072600 -0.0065523828 -0.0065523828 -9.3825006e-07 -5.1438844e-07 -2.3655938e-06 6.5232063e-08 -0.0065523828 0 20072700 -0.0065523851 -0.0065523851 -9.2559419e-07 -5.0777742e-07 -2.3337541e-06 6.4748931e-08 -0.0065523851 0 20072800 -0.0065523875 -0.0065523875 -9.1320393e-07 -5.0129486e-07 -2.302533e-06 6.4216051e-08 -0.0065523875 0 20072900 -0.0065523898 -0.0065523898 -9.0107212e-07 -4.9493771e-07 -2.2719166e-06 6.3637981e-08 -0.0065523898 0 20073000 -0.0065523921 -0.0065523921 -8.8919186e-07 -4.8870298e-07 -2.2418916e-06 6.3019024e-08 -0.0065523921 0 20073100 -0.0065523944 -0.0065523944 -8.7755643e-07 -4.8258777e-07 -2.2124447e-06 6.2363182e-08 -0.0065523944 0 20073200 -0.0065523966 -0.0065523966 -8.6615937e-07 -4.7658929e-07 -2.1835631e-06 6.1674228e-08 -0.0065523966 0 20073300 -0.0065523988 -0.0065523988 -8.5499438e-07 -4.7070477e-07 -2.1552341e-06 6.0955711e-08 -0.0065523988 0 20073400 -0.006552401 -0.006552401 -8.4405538e-07 -4.6493154e-07 -2.1274455e-06 6.0210899e-08 -0.006552401 0 20073500 -0.0065524031 -0.0065524031 -8.3333647e-07 -4.5926701e-07 -2.1001853e-06 5.9442894e-08 -0.0065524031 0 20073600 -0.0065524053 -0.0065524053 -8.2283194e-07 -4.5370865e-07 -2.0734418e-06 5.8654596e-08 -0.0065524053 0 20073700 -0.0065524074 -0.0065524074 -8.1253627e-07 -4.48254e-07 -2.0472035e-06 5.7848677e-08 -0.0065524074 0 20073800 -0.0065524094 -0.0065524094 -8.0244408e-07 -4.4290065e-07 -2.0214592e-06 5.702764e-08 -0.0065524094 0 20073900 -0.0065524115 -0.0065524115 -7.9255018e-07 -4.3764627e-07 -1.9961981e-06 5.6193868e-08 -0.0065524115 0 20074000 -0.0065524135 -0.0065524135 -7.8284953e-07 -4.324886e-07 -1.9714095e-06 5.5349493e-08 -0.0065524135 0 20074100 -0.0065524155 -0.0065524155 -7.7333722e-07 -4.274254e-07 -1.9470829e-06 5.4496594e-08 -0.0065524155 0 20074200 -0.0065524175 -0.0065524175 -7.6400854e-07 -4.2245453e-07 -1.9232081e-06 5.3637044e-08 -0.0065524175 0 20074300 -0.0065524195 -0.0065524195 -7.5485885e-07 -4.1757389e-07 -1.8997753e-06 5.2772612e-08 -0.0065524195 0 20074400 -0.0065524214 -0.0065524214 -7.4588372e-07 -4.1278142e-07 -1.8767747e-06 5.1904915e-08 -0.0065524214 0 20074500 -0.0065524233 -0.0065524233 -7.3707881e-07 -4.0807514e-07 -1.8541968e-06 5.1035483e-08 -0.0065524233 0 20074600 -0.0065524252 -0.0065524252 -7.2843992e-07 -4.034531e-07 -1.8320324e-06 5.0165708e-08 -0.0065524252 0 20074700 -0.0065524271 -0.0065524271 -7.1996296e-07 -3.989134e-07 -1.8102724e-06 4.9296901e-08 -0.0065524271 0 20074750 -0.0065524281 -0.0065524281 -7.1578397e-07 -3.9667385e-07 -1.7995413e-06 4.8863238e-08 -0.0065524281 0 Loop time of 43.5837 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655192402365 -0.00655242804132 -0.00655242805994 Force two-norm initial, final = 4.68755e-05 4.31421e-06 Force max component initial, final = 4.51365e-05 1.03839e-06 Final line search alpha, max atom move = 1 1.03839e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.915 | 38.915 | 38.915 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1007 | 1.1007 | 1.1007 | 0.0 | 2.53 Output | 0.044208 | 0.044208 | 0.044208 | 0.0 | 0.10 Modify | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.12 Other | | 3.472 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20074750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20074750 -0.0065560977 -0.0065560977 -0.0051782308 0.0012996247 -4.8978456e-05 -0.016785339 -0.0065560977 0 20074800 -0.0065561169 -0.0065561169 -8.10254e-06 0.00016553514 6.9447531e-05 -0.00025929029 -0.0065561169 0 20074900 -0.0065561314 -0.0065561314 -3.871283e-06 -1.0748867e-07 -8.7770167e-06 -2.7293435e-06 -0.0065561314 0 20075000 -0.0065561454 -0.0065561454 -3.769793e-06 -2.890943e-07 -8.5436101e-06 -2.4766747e-06 -0.0065561454 0 20075100 -0.0065561589 -0.0065561589 -3.6721525e-06 -2.7807744e-07 -8.3858737e-06 -2.3525065e-06 -0.0065561589 0 20075200 -0.006556172 -0.006556172 -3.5780311e-06 -2.6727309e-07 -8.2318002e-06 -2.2350201e-06 -0.006556172 0 20075300 -0.0065561847 -0.0065561847 -3.4872762e-06 -2.5704913e-07 -8.0809824e-06 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-7.6496921e-07 -6.3725365e-08 -2.0660996e-06 -1.6508268e-07 -0.0065566517 0 20084300 -0.0065566542 -0.0065566542 -7.5643393e-07 -6.3388437e-08 -2.041932e-06 -1.6398132e-07 -0.0065566542 0 20084400 -0.0065566566 -0.0065566566 -7.4805717e-07 -6.3055036e-08 -2.0182026e-06 -1.6291391e-07 -0.0065566566 0 20084500 -0.006556659 -0.006556659 -7.3983501e-07 -6.272502e-08 -1.9949017e-06 -1.6187833e-07 -0.006556659 0 20084600 -0.0065566613 -0.0065566613 -7.3176362e-07 -6.2398203e-08 -1.9720201e-06 -1.6087255e-07 -0.0065566613 0 20084700 -0.0065566637 -0.0065566637 -7.2383933e-07 -6.2074475e-08 -1.9495488e-06 -1.5989468e-07 -0.0065566637 0 20084750 -0.0065566648 -0.0065566648 -7.1993122e-07 -6.1913729e-08 -1.9384643e-06 -1.5941566e-07 -0.0065566648 0 Loop time of 43.5601 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655609768097 -0.00655666479695 -0.00655666482014 Force two-norm initial, final = 4.61511e-05 4.81498e-06 Force max component initial, final = 4.43732e-05 1.14184e-06 Final line search alpha, max atom move = 1 1.14184e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.265 | 39.265 | 39.265 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0687 | 1.0687 | 1.0687 | 0.0 | 2.45 Output | 0.019793 | 0.019793 | 0.019793 | 0.0 | 0.05 Modify | 0.071986 | 0.071986 | 0.071986 | 0.0 | 0.17 Other | | 3.134 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20084750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20084750 -0.0065601157 -0.0065601157 -0.0048006513 0.00075465792 0.00028971901 -0.015446331 -0.0065601157 0 20084800 -0.0065601326 -0.0065601326 -7.1225768e-06 0.00013511291 8.3392102e-05 -0.00023987274 -0.0065601326 0 20084900 -0.0065601464 -0.0065601464 -3.3044758e-06 1.2827103e-06 -8.2751479e-06 -2.9209897e-06 -0.0065601464 0 20085000 -0.0065601598 -0.0065601598 -3.2193651e-06 1.1398922e-06 -8.1095206e-06 -2.6884668e-06 -0.0065601598 0 20085100 -0.0065601727 -0.0065601727 -3.137481e-06 1.1250557e-06 -7.9623439e-06 -2.5751549e-06 -0.0065601727 0 20085200 -0.0065601852 -0.0065601852 -3.0585813e-06 1.1103735e-06 -7.8184437e-06 -2.4676738e-06 -0.0065601852 0 20085300 -0.0065601974 -0.0065601974 -2.9825352e-06 1.0956366e-06 -7.6775806e-06 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2.8009671e-07 -2.0203659e-06 -3.6936777e-07 -0.0065606787 0 20094400 -0.0065606814 -0.0065606814 -6.9609397e-07 2.7643584e-07 -1.997906e-06 -3.6681179e-07 -0.0065606814 0 20094500 -0.0065606841 -0.0065606841 -6.8910226e-07 2.728438e-07 -1.9758461e-06 -3.6430446e-07 -0.0065606841 0 20094600 -0.0065606867 -0.0065606867 -6.8223409e-07 2.6931919e-07 -1.9541778e-06 -3.6184366e-07 -0.0065606867 0 20094700 -0.0065606894 -0.0065606894 -6.7548645e-07 2.6586064e-07 -1.9328926e-06 -3.5942738e-07 -0.0065606894 0 20094750 -0.0065606907 -0.0065606907 -6.7215692e-07 2.641557e-07 -1.9223911e-06 -3.5823534e-07 -0.0065606907 0 Loop time of 43.6372 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656011570228 -0.00656069064141 -0.00656069066751 Force two-norm initial, final = 4.25667e-05 5.10921e-06 Force max component initial, final = 4.08154e-05 1.18593e-06 Final line search alpha, max atom move = 1 1.18593e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82352 | 0.82352 | 0.82352 | 0.0 | 1.89 Output | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 0.01 Modify | 0.051615 | 0.051615 | 0.051615 | 0.0 | 0.12 Other | | 3.518 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20094750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20094750 -0.0065638708 -0.0065638708 -0.0043957016 -0.00012927365 0.00045588307 -0.013513714 -0.0065638708 0 20094800 -0.0065638841 -0.0065638841 -5.9177255e-06 9.2038755e-05 9.6744383e-05 -0.00020653631 -0.0065638841 0 20094900 -0.0065638956 -0.0065638956 -2.5273843e-06 2.0427082e-06 -7.0432015e-06 -2.5816594e-06 -0.0065638956 0 20095000 -0.0065639068 -0.0065639068 -2.465095e-06 1.9687055e-06 -6.9691053e-06 -2.3948853e-06 -0.0065639068 0 20095100 -0.0065639177 -0.0065639177 -2.4051243e-06 1.9378079e-06 -6.843974e-06 -2.3092068e-06 -0.0065639177 0 20095200 -0.0065639282 -0.0065639282 -2.3473454e-06 1.90727e-06 -6.7215016e-06 -2.2278045e-06 -0.0065639282 0 20095300 -0.0065639385 -0.0065639385 -2.2916616e-06 1.8770871e-06 -6.6016603e-06 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3.56943e-05 1.16767e-06 Final line search alpha, max atom move = 1 1.16767e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.064 | 39.064 | 39.064 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2746 | 1.2746 | 1.2746 | 0.0 | 2.92 Output | 0.0033624 | 0.0033624 | 0.0033624 | 0.0 | 0.01 Modify | 0.08436 | 0.08436 | 0.08436 | 0.0 | 0.19 Other | | 3.215 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20104750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20104750 -0.0065665016 -0.0065665016 -0.0028751722 -0.00094102047 0.0013513709 -0.009035867 -0.0065665016 0 20104800 -0.0065665089 -0.0065665089 -3.7462357e-06 1.3042269e-05 0.00011453732 -0.0001388183 -0.0065665089 0 20104900 -0.0065665165 -0.0065665165 -1.5890258e-06 1.7359711e-06 -4.848872e-06 -1.6541764e-06 -0.0065665165 0 20105000 -0.0065665238 -0.0065665238 -1.5540147e-06 1.8122475e-06 -4.9279643e-06 -1.5463273e-06 -0.0065665238 0 20105100 -0.0065665309 -0.0065665309 -1.5201799e-06 1.7816018e-06 -4.8401173e-06 -1.5020242e-06 -0.0065665309 0 20105200 -0.0065665379 -0.0065665379 -1.4875589e-06 1.7511172e-06 -4.7538768e-06 -1.4599172e-06 -0.0065665379 0 20105300 -0.0065665448 -0.0065665448 -1.4560982e-06 1.7211539e-06 -4.6695764e-06 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2.38583e-05 1.03236e-06 Final line search alpha, max atom move = 1 1.03236e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2128 | 1.2128 | 1.2128 | 0.0 | 2.77 Output | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.10 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.25 Other | | 2.918 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20114750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20114750 -0.0065678705 -0.0065678705 -0.0013520579 -0.0019623553 0.0020300025 -0.004123821 -0.0065678705 0 20114800 -0.0065678735 -0.0065678735 -1.7390743e-06 -7.2413841e-05 0.00012813717 -6.0940557e-05 -0.0065678735 0 20114900 -0.0065678772 -0.0065678772 -7.8472262e-07 6.2979996e-07 -2.2609818e-06 -7.22986e-07 -0.0065678772 0 20115000 -0.0065678809 -0.0065678809 -7.7247969e-07 8.7790654e-07 -2.5037142e-06 -6.9163143e-07 -0.0065678809 0 20115100 -0.0065678844 -0.0065678844 -7.6040955e-07 8.6310391e-07 -2.4627484e-06 -6.8158416e-07 -0.0065678844 0 20115200 -0.006567888 -0.006567888 -7.4871293e-07 8.4787782e-07 -2.4220143e-06 -6.7200225e-07 -0.006567888 0 20115300 -0.0065678914 -0.0065678914 -7.3737493e-07 8.3297337e-07 -2.3822279e-06 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component initial, final = 1.0886e-05 8.09104e-07 Final line search alpha, max atom move = 1 8.09104e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0529 | 1.0529 | 1.0529 | 0.0 | 2.40 Output | 0.019667 | 0.019667 | 0.019667 | 0.0 | 0.04 Modify | 0.088321 | 0.088321 | 0.088321 | 0.0 | 0.20 Other | | 3.358 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20124750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20124750 -0.0065678287 -0.0065678287 0.00032177969 -0.0029163432 0.00267641 0.0012052723 -0.0065678287 0 20124800 -0.0065678306 -0.0065678306 9.7149648e-08 -0.0001575772 0.00013602588 2.1842766e-05 -0.0065678306 0 20124900 -0.0065678322 -0.0065678322 -2.5011684e-07 -4.2724599e-07 7.8561971e-08 -4.0166649e-07 -0.0065678322 0 20125000 -0.0065678338 -0.0065678338 -2.5001267e-07 -1.2902956e-08 -3.1883964e-07 -4.1829541e-07 -0.0065678338 0 20125100 -0.0065678353 -0.0065678353 -2.4956345e-07 -1.0399811e-08 -3.2328094e-07 -4.1500961e-07 -0.0065678353 0 20125200 -0.0065678369 -0.0065678369 -2.4910404e-07 -9.0656227e-09 -3.2648376e-07 -4.1176272e-07 -0.0065678369 0 20125300 -0.0065678385 -0.0065678385 -2.4863548e-07 -7.7800646e-09 -3.2953928e-07 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component initial, final = 7.6976e-06 6.42712e-07 Final line search alpha, max atom move = 1 6.42712e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.472 | 39.472 | 39.472 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2286 | 1.2286 | 1.2286 | 0.0 | 2.81 Output | 0.064596 | 0.064596 | 0.064596 | 0.0 | 0.15 Modify | 0.067914 | 0.067914 | 0.067914 | 0.0 | 0.16 Other | | 2.899 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20134750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20134750 -0.0065665013 -0.0065665013 0.0018789323 -0.0036466907 0.0031682218 0.0061152658 -0.0065665013 0 20134800 -0.0065665052 -0.0065665052 1.6006837e-06 -0.00022621842 0.00013576364 9.5256836e-05 -0.0065665052 0 20134900 -0.0065665071 -0.0065665071 3.0930412e-08 -4.2721895e-07 1.565182e-06 -1.0451718e-06 -0.0065665071 0 20135000 -0.006566509 -0.006566509 3.007975e-08 9.4660502e-08 1.0574771e-06 -1.0618984e-06 -0.006566509 0 20135100 -0.0065665108 -0.0065665108 2.9448696e-08 9.2990251e-08 1.0231476e-06 -1.0277918e-06 -0.0065665108 0 20135200 -0.0065665125 -0.0065665125 2.8642013e-08 8.995989e-08 9.911357e-07 -9.9516955e-07 -0.0065665125 0 20135300 -0.0065665142 -0.0065665142 2.7676431e-08 8.6964369e-08 9.600609e-07 -9.6399598e-07 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-0.0065665932 0 20144400 -0.0065665939 -0.0065665939 -8.0442429e-08 -2.8420024e-08 -2.1179601e-08 -1.9172766e-07 -0.0065665939 0 20144500 -0.0065665945 -0.0065665945 -8.0748099e-08 -2.8699507e-08 -2.3486561e-08 -1.9005823e-07 -0.0065665945 0 20144600 -0.0065665951 -0.0065665951 -8.1042204e-08 -2.8970412e-08 -2.5732148e-08 -1.8842405e-07 -0.0065665951 0 20144700 -0.0065665957 -0.0065665957 -8.1325064e-08 -2.9232994e-08 -2.7918056e-08 -1.8682414e-07 -0.0065665957 0 20144750 -0.006566596 -0.006566596 -8.146236e-08 -2.9361226e-08 -2.898913e-08 -1.8603672e-07 -0.006566596 0 Loop time of 43.7518 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656650125246 -0.00656659603227 -0.00656659603845 Force two-norm initial, final = 2.1048e-05 2.48652e-06 Force max component initial, final = 1.61411e-05 4.86049e-07 Final line search alpha, max atom move = 1 4.86049e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.176 | 39.176 | 39.176 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0623 | 1.0623 | 1.0623 | 0.0 | 2.43 Output | 0.0034645 | 0.0034645 | 0.0034645 | 0.0 | 0.01 Modify | 0.027172 | 0.027172 | 0.027172 | 0.0 | 0.06 Other | | 3.482 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20144750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20144750 -0.0065640266 -0.0065640266 0.0033999702 -0.0037767866 0.0035566884 0.010420009 -0.0065640266 0 20144800 -0.0065640346 -0.0065640346 2.9734275e-06 -0.00026601775 0.00012141873 0.0001535193 -0.0065640346 0 20144900 -0.0065640385 -0.0065640385 1.9645156e-07 9.7686655e-07 2.0507254e-06 -2.4382373e-06 -0.0065640385 0 20145000 -0.0065640421 -0.0065640421 1.9992614e-07 1.5081137e-06 1.5078313e-06 -2.4161666e-06 -0.0065640421 0 20145100 -0.0065640456 -0.0065640456 2.0307355e-07 1.4683447e-06 1.4653865e-06 -2.3245105e-06 -0.0065640456 0 20145200 -0.006564049 -0.006564049 2.055369e-07 1.4282419e-06 1.4255654e-06 -2.2371967e-06 -0.006564049 0 20145300 -0.0065640521 -0.0065640521 2.073743e-07 1.3892752e-06 1.3868711e-06 -2.1540234e-06 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--------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0135 | 1.0135 | 1.0135 | 0.0 | 2.31 Output | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.09 Modify | 0.063931 | 0.063931 | 0.063931 | 0.0 | 0.15 Other | | 3.235 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20154750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20154750 -0.0065663082 -0.0065663082 -0.0029294204 -0.00043203223 0.0008249121 -0.009181141 -0.0065663082 0 20154800 -0.0065663131 -0.0065663131 -3.0340922e-06 3.2225196e-05 9.824112e-05 -0.00013956859 -0.0065663131 0 20154900 -0.0065663158 -0.0065663158 -7.9129523e-07 -1.3694612e-06 -9.2460316e-07 -7.9821325e-08 -0.0065663158 0 20155000 -0.0065663183 -0.0065663183 -7.6466634e-07 -1.2768686e-06 -1.0207718e-06 3.6413869e-09 -0.0065663183 0 20155100 -0.0065663208 -0.0065663208 -7.3924668e-07 -1.2432471e-06 -9.9406332e-07 1.9570399e-08 -0.0065663208 0 20155200 -0.0065663231 -0.0065663231 -7.1496225e-07 -1.2108955e-06 -9.6794717e-07 3.3955944e-08 -0.0065663231 0 20155300 -0.0065663253 -0.0065663253 -6.9175467e-07 -1.1795414e-06 -9.4266047e-07 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20164300 -0.0065663977 -0.0065663977 -1.2373375e-07 -1.9729111e-07 -1.6177487e-07 -1.2135284e-08 -0.0065663977 0 20164400 -0.0065663981 -0.0065663981 -1.2256047e-07 -1.946966e-07 -1.5972434e-07 -1.3260459e-08 -0.0065663981 0 20164500 -0.0065663985 -0.0065663985 -1.214142e-07 -1.9216267e-07 -1.5772135e-07 -1.4358585e-08 -0.0065663985 0 20164600 -0.006566399 -0.006566399 -1.2029414e-07 -1.8968767e-07 -1.557646e-07 -1.5430161e-08 -0.006566399 0 20164700 -0.0065663994 -0.0065663994 -1.1919953e-07 -1.8727001e-07 -1.5385284e-07 -1.647573e-08 -0.0065663994 0 20164750 -0.0065663996 -0.0065663996 -1.1866152e-07 -1.860822e-07 -1.5291345e-07 -1.698892e-08 -0.0065663996 0 Loop time of 43.8037 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656630824021 -0.00656639960546 -0.00656639960973 Force two-norm initial, final = 2.49325e-05 2.06621e-06 Force max component initial, final = 2.42411e-05 3.07306e-07 Final line search alpha, max atom move = 1 3.07306e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.526 | 39.526 | 39.526 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2091 | 1.2091 | 1.2091 | 0.0 | 2.76 Output | 0.0035734 | 0.0035734 | 0.0035734 | 0.0 | 0.01 Modify | 0.051931 | 0.051931 | 0.051931 | 0.0 | 0.12 Other | | 3.013 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20164750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20164750 -0.0065638997 -0.0065638997 0.0033014237 -0.0045539002 0.00395896 0.010499211 -0.0065638997 0 20164800 -0.0065639081 -0.0065639081 2.9262701e-06 -0.00029547393 0.00014889845 0.00015535428 -0.0065639081 0 20164900 -0.0065639114 -0.0065639114 2.456505e-07 1.987343e-06 9.7622112e-07 -2.2266126e-06 -0.0065639114 0 20165000 -0.0065639145 -0.0065639145 2.4770276e-07 2.5660484e-06 3.7896662e-07 -2.2019068e-06 -0.0065639145 0 20165100 -0.0065639174 -0.0065639174 2.4940472e-07 2.4940856e-06 3.6892149e-07 -2.1147929e-06 -0.0065639174 0 20165200 -0.0065639202 -0.0065639202 2.5047576e-07 2.4226453e-06 3.6070151e-07 -2.0319195e-06 -0.0065639202 0 20165300 -0.0065639228 -0.0065639228 2.5097254e-07 2.3533952e-06 3.5258558e-07 -1.9530631e-06 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0 20166300 -0.006563943 -0.006563943 2.3422733e-07 1.7672335e-06 2.7795104e-07 -1.3425025e-06 -0.006563943 0 20166400 -0.0065639445 -0.0065639445 2.3114569e-07 1.7179574e-06 2.7120143e-07 -1.2957217e-06 -0.0065639445 0 20166500 -0.0065639459 -0.0065639459 2.2791427e-07 1.6701682e-06 2.6458636e-07 -1.2510118e-06 -0.0065639459 0 20166600 -0.0065639473 -0.0065639473 2.2455295e-07 1.6238188e-06 2.581058e-07 -1.2082657e-06 -0.0065639473 0 20166700 -0.0065639487 -0.0065639487 2.2108001e-07 1.5788632e-06 2.5175946e-07 -1.1673826e-06 -0.0065639487 0 20166800 -0.0065639499 -0.0065639499 2.1751217e-07 1.5352572e-06 2.4554677e-07 -1.1282675e-06 -0.0065639499 0 20166900 -0.0065639512 -0.0065639512 2.138648e-07 1.492958e-06 2.3946698e-07 -1.0908306e-06 -0.0065639512 0 20167000 -0.0065639523 -0.0065639523 2.1015192e-07 1.451924e-06 2.3351908e-07 -1.0549874e-06 -0.0065639523 0 20167100 -0.0065639535 -0.0065639535 2.0638638e-07 1.4121153e-06 2.2770196e-07 -1.0206581e-06 -0.0065639535 0 20167200 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1.3558676e-07 8.4371965e-07 1.3972197e-07 -5.7668135e-07 -0.0065639684 0 20169100 -0.006563969 -0.006563969 1.3222994e-07 8.2172491e-07 1.3613678e-07 -5.6117188e-07 -0.006563969 0 20169200 -0.0065639696 -0.0065639696 1.2892682e-07 8.0035815e-07 1.3264136e-07 -5.4621906e-07 -0.0065639696 0 20169300 -0.0065639701 -0.0065639701 1.2567824e-07 7.7959998e-07 1.2923366e-07 -5.3179891e-07 -0.0065639701 0 20169400 -0.0065639706 -0.0065639706 1.2248486e-07 7.5943163e-07 1.2591162e-07 -5.1788866e-07 -0.0065639706 0 20169500 -0.0065639711 -0.0065639711 1.1934718e-07 7.3983493e-07 1.2267324e-07 -5.0446664e-07 -0.0065639711 0 20169600 -0.0065639716 -0.0065639716 1.1626552e-07 7.207923e-07 1.1951652e-07 -4.9151226e-07 -0.0065639716 0 20169700 -0.0065639721 -0.0065639721 1.1324011e-07 7.0228675e-07 1.1643951e-07 -4.7900592e-07 -0.0065639721 0 20169800 -0.0065639725 -0.0065639725 1.1027101e-07 6.8430178e-07 1.1344027e-07 -4.6692901e-07 -0.0065639725 0 20169900 -0.006563973 -0.006563973 1.0735821e-07 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-0.0065639826 0 20172700 -0.0065639829 -0.0065639829 4.6558269e-08 3.311892e-07 5.2828049e-08 -2.4434244e-07 -0.0065639829 0 20172800 -0.0065639832 -0.0065639832 4.5020174e-08 3.2326661e-07 5.1431029e-08 -2.3963712e-07 -0.0065639832 0 20172900 -0.0065639835 -0.0065639835 4.3517649e-08 3.155478e-07 5.0068415e-08 -2.3506327e-07 -0.0065639835 0 20173000 -0.0065639838 -0.0065639838 4.2049872e-08 3.0802685e-07 4.8739252e-08 -2.3061648e-07 -0.0065639838 0 20173100 -0.0065639841 -0.0065639841 4.061609e-08 3.0069807e-07 4.7442674e-08 -2.2629248e-07 -0.0065639841 0 20173200 -0.0065639843 -0.0065639843 3.9215539e-08 2.9355595e-07 4.6177804e-08 -2.2208714e-07 -0.0065639843 0 20173300 -0.0065639846 -0.0065639846 3.7847476e-08 2.8659512e-07 4.4943797e-08 -2.1799649e-07 -0.0065639846 0 20173400 -0.0065639849 -0.0065639849 3.6511145e-08 2.7981039e-07 4.3739819e-08 -2.1401678e-07 -0.0065639849 0 20173500 -0.0065639851 -0.0065639851 3.5205828e-08 2.7319674e-07 4.2565085e-08 -2.1014434e-07 -0.0065639851 0 20173600 -0.0065639854 -0.0065639854 3.3930813e-08 2.667493e-07 4.1418803e-08 -2.0637566e-07 -0.0065639854 0 20173700 -0.0065639857 -0.0065639857 3.268539e-08 2.6046332e-07 4.0300224e-08 -2.0270738e-07 -0.0065639857 0 20173800 -0.0065639859 -0.0065639859 3.1468873e-08 2.5433424e-07 3.9208603e-08 -1.9913622e-07 -0.0065639859 0 20173900 -0.0065639862 -0.0065639862 3.0280588e-08 2.4835762e-07 3.8143229e-08 -1.9565908e-07 -0.0065639862 0 20174000 -0.0065639864 -0.0065639864 2.911986e-08 2.4252914e-07 3.7103396e-08 -1.9227295e-07 -0.0065639864 0 20174100 -0.0065639867 -0.0065639867 2.7986057e-08 2.3684465e-07 3.6088429e-08 -1.889749e-07 -0.0065639867 0 20174200 -0.0065639869 -0.0065639869 2.6878523e-08 2.3130008e-07 3.5097684e-08 -1.857622e-07 -0.0065639869 0 20174300 -0.0065639872 -0.0065639872 2.5796646e-08 2.2589154e-07 3.4130495e-08 -1.8263209e-07 -0.0065639872 0 20174400 -0.0065639874 -0.0065639874 2.4739806e-08 2.2061519e-07 3.318625e-08 -1.7958202e-07 -0.0065639874 0 20174500 -0.0065639877 -0.0065639877 2.3707397e-08 2.1546735e-07 3.2264342e-08 -1.766095e-07 -0.0065639877 0 20174600 -0.0065639879 -0.0065639879 2.2698846e-08 2.1044447e-07 3.1364173e-08 -1.7371211e-07 -0.0065639879 0 20174700 -0.0065639882 -0.0065639882 2.1713575e-08 2.0554306e-07 3.0485184e-08 -1.7088752e-07 -0.0065639882 0 20174750 -0.0065639883 -0.0065639883 2.1229496e-08 2.0313686e-07 3.0053455e-08 -1.6950183e-07 -0.0065639883 0 Loop time of 43.754 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656389970102 -0.00656398827873 -0.00656398828113 Force two-norm initial, final = 3.251e-05 1.54897e-06 Force max component initial, final = 2.77157e-05 2.68876e-07 Final line search alpha, max atom move = 1 2.68876e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.574 | 39.574 | 39.574 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0907 | 1.0907 | 1.0907 | 0.0 | 2.49 Output | 0.023789 | 0.023789 | 0.023789 | 0.0 | 0.05 Modify | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.02 Other | | 3.055 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20174750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20174750 -0.0065614894 -0.0065614894 0.0033004314 -0.0046253438 0.0035185216 0.011008116 -0.0065614894 0 20174800 -0.006561499 -0.006561499 3.0959311e-06 -0.00028561529 0.00013288968 0.0001620134 -0.006561499 0 20174900 -0.006561504 -0.006561504 4.0235464e-07 4.3648045e-06 3.8575725e-07 -3.5434978e-06 -0.006561504 0 20175000 -0.0065615088 -0.0065615088 4.0543344e-07 4.843935e-06 -1.6252443e-07 -3.4651102e-06 -0.0065615088 0 20175100 -0.0065615132 -0.0065615132 4.0771504e-07 4.7082e-06 -1.5476338e-07 -3.3302915e-06 -0.0065615132 0 20175200 -0.0065615175 -0.0065615175 4.0908168e-07 4.5752436e-06 -1.4593317e-07 -3.2020654e-06 -0.0065615175 0 20175300 -0.0065615215 -0.0065615215 4.0961843e-07 4.4465617e-06 -1.3765121e-07 -3.0800552e-06 -0.0065615215 0 20175400 -0.0065615254 -0.0065615254 4.0940394e-07 4.3220097e-06 -1.2988589e-07 -2.963912e-06 -0.0065615254 0 20175500 -0.006561529 -0.006561529 4.085107e-07 4.201444e-06 -1.2260335e-07 -2.8533085e-06 -0.006561529 0 20175600 -0.0065615325 -0.0065615325 4.0700549e-07 4.0847263e-06 -1.1577203e-07 -2.7479377e-06 -0.0065615325 0 20175700 -0.0065615358 -0.0065615358 4.0494982e-07 3.9717233e-06 -1.0936251e-07 -2.6475114e-06 -0.0065615358 0 20175800 -0.0065615389 -0.0065615389 4.0240029e-07 3.862307e-06 -1.0334736e-07 -2.5517587e-06 -0.0065615389 0 20175900 -0.0065615419 -0.0065615419 3.9940901e-07 3.7563535e-06 -9.7700977e-08 -2.4604255e-06 -0.0065615419 0 20176000 -0.0065615447 -0.0065615447 3.9602387e-07 3.653744e-06 -9.2399527e-08 -2.3732729e-06 -0.0065615447 0 20176100 -0.0065615474 -0.0065615474 3.9228892e-07 3.5543638e-06 -8.7420719e-08 -2.2900763e-06 -0.0065615474 0 20176200 -0.00656155 -0.00656155 3.8824461e-07 3.4581022e-06 -8.2743805e-08 -2.2106246e-06 -0.00656155 0 20176300 -0.0065615525 -0.0065615525 3.8392809e-07 3.364853e-06 -7.8349398e-08 -2.1347193e-06 -0.0065615525 0 20176400 -0.0065615548 -0.0065615548 3.7937342e-07 3.2745134e-06 -7.4219427e-08 -2.0621737e-06 -0.0065615548 0 20176500 -0.0065615571 -0.0065615571 3.7461185e-07 3.1869846e-06 -7.0336995e-08 -1.9928121e-06 -0.0065615571 0 20176600 -0.0065615592 -0.0065615592 3.6967201e-07 3.1021713e-06 -6.668635e-08 -1.9264689e-06 -0.0065615592 0 20176700 -0.0065615613 -0.0065615613 3.6458008e-07 3.0199815e-06 -6.3252794e-08 -1.8629885e-06 -0.0065615613 0 20176800 -0.0065615632 -0.0065615632 3.5936004e-07 2.9403268e-06 -6.0022566e-08 -1.8022241e-06 -0.0065615632 0 20176900 -0.0065615651 -0.0065615651 3.5403376e-07 2.8631217e-06 -5.6982863e-08 -1.7440376e-06 -0.0065615651 0 20177000 -0.0065615669 -0.0065615669 3.4862126e-07 2.7882839e-06 -5.4121667e-08 -1.6882985e-06 -0.0065615669 0 20177100 -0.0065615686 -0.0065615686 3.4314071e-07 2.7157341e-06 -5.1427807e-08 -1.6348841e-06 -0.0065615686 0 20177200 -0.0065615703 -0.0065615703 3.3760873e-07 2.6453956e-06 -4.8890806e-08 -1.5836786e-06 -0.0065615703 0 20177300 -0.0065615719 -0.0065615719 3.3204039e-07 2.5771946e-06 -4.6500891e-08 -1.5345725e-06 -0.0065615719 0 20177400 -0.0065615734 -0.0065615734 3.2644941e-07 2.51106e-06 -4.424891e-08 -1.4874628e-06 -0.0065615734 0 20177500 -0.0065615749 -0.0065615749 3.2084815e-07 2.446923e-06 -4.2126346e-08 -1.4422522e-06 -0.0065615749 0 20177600 -0.0065615763 -0.0065615763 3.152479e-07 2.3847174e-06 -4.0125186e-08 -1.3988485e-06 -0.0065615763 0 20177700 -0.0065615776 -0.0065615776 3.0965879e-07 2.3243793e-06 -3.8237965e-08 -1.3571649e-06 -0.0065615776 0 20177800 -0.0065615789 -0.0065615789 3.0408996e-07 2.265847e-06 -3.645769e-08 -1.3171194e-06 -0.0065615789 0 20177900 -0.0065615802 -0.0065615802 2.9854963e-07 2.2090611e-06 -3.4777845e-08 -1.2786344e-06 -0.0065615802 0 20178000 -0.0065615814 -0.0065615814 2.9304518e-07 2.1539641e-06 -3.3192285e-08 -1.2416363e-06 -0.0065615814 0 20178100 -0.0065615826 -0.0065615826 2.8758319e-07 2.1005007e-06 -3.1695296e-08 -1.2060558e-06 -0.0065615826 0 20178200 -0.0065615837 -0.0065615837 2.8216953e-07 2.0486174e-06 -3.0281536e-08 -1.1718273e-06 -0.0065615837 0 20178300 -0.0065615848 -0.0065615848 2.768094e-07 1.9982626e-06 -2.8945965e-08 -1.1388884e-06 -0.0065615848 0 20178400 -0.0065615858 -0.0065615858 2.7150742e-07 1.9493865e-06 -2.7683908e-08 -1.1071803e-06 -0.0065615858 0 20178500 -0.0065615868 -0.0065615868 2.6626762e-07 1.9019411e-06 -2.6490951e-08 -1.0766472e-06 -0.0065615868 0 20178600 -0.0065615878 -0.0065615878 2.6109354e-07 1.8558799e-06 -2.5362983e-08 -1.0472363e-06 -0.0065615878 0 20178700 -0.0065615888 -0.0065615888 2.5598822e-07 1.8111582e-06 -2.4296153e-08 -1.0188974e-06 -0.0065615888 0 20178800 -0.0065615897 -0.0065615897 2.5095432e-07 1.7677328e-06 -2.3286829e-08 -9.9158304e-07 -0.0065615897 0 20178900 -0.0065615906 -0.0065615906 2.4599406e-07 1.7255619e-06 -2.2331631e-08 -9.6524809e-07 -0.0065615906 0 20179000 -0.0065615914 -0.0065615914 2.4110934e-07 1.6846052e-06 -2.1427381e-08 -9.398498e-07 -0.0065615914 0 20179100 -0.0065615923 -0.0065615923 2.3630169e-07 1.6448237e-06 -2.0571097e-08 -9.1534756e-07 -0.0065615923 0 20179200 -0.0065615931 -0.0065615931 2.3157237e-07 1.60618e-06 -1.9760004e-08 -8.9170284e-07 -0.0065615931 0 20179300 -0.0065615939 -0.0065615939 2.2692238e-07 1.5686376e-06 -1.8991448e-08 -8.6887898e-07 -0.0065615939 0 20179400 -0.0065615946 -0.0065615946 2.2235242e-07 1.5321615e-06 -1.8263018e-08 -8.4684121e-07 -0.0065615946 0 20179500 -0.0065615954 -0.0065615954 2.1786301e-07 1.4967179e-06 -1.7572376e-08 -8.2555646e-07 -0.0065615954 0 20179600 -0.0065615961 -0.0065615961 2.1345446e-07 1.462274e-06 -1.6917357e-08 -8.0499325e-07 -0.0065615961 0 20179700 -0.0065615968 -0.0065615968 2.0912687e-07 1.4287982e-06 -1.6295947e-08 -7.8512169e-07 -0.0065615968 0 20179800 -0.0065615975 -0.0065615975 2.0488019e-07 1.3962601e-06 -1.5706229e-08 -7.659133e-07 -0.0065615975 0 20179900 -0.0065615981 -0.0065615981 2.0071422e-07 1.3646301e-06 -1.5146421e-08 -7.4734098e-07 -0.0065615981 0 20180000 -0.0065615988 -0.0065615988 1.9662863e-07 1.3338797e-06 -1.4614826e-08 -7.2937894e-07 -0.0065615988 0 20180100 -0.0065615994 -0.0065615994 1.9262294e-07 1.3039813e-06 -1.4109881e-08 -7.1200261e-07 -0.0065615994 0 20180200 -0.0065616 -0.0065616 1.8869659e-07 1.2749085e-06 -1.3630091e-08 -6.9518858e-07 -0.0065616 0 20180300 -0.0065616006 -0.0065616006 1.8484891e-07 1.2466353e-06 -1.3174065e-08 -6.7891454e-07 -0.0065616006 0 20180400 -0.0065616012 -0.0065616012 1.8107914e-07 1.2191371e-06 -1.2740483e-08 -6.631592e-07 -0.0065616012 0 20180500 -0.0065616017 -0.0065616017 1.7738644e-07 1.1923897e-06 -1.2328127e-08 -6.4790228e-07 -0.0065616017 0 20180600 -0.0065616023 -0.0065616023 1.7376992e-07 1.16637e-06 -1.1935821e-08 -6.3312443e-07 -0.0065616023 0 20180700 -0.0065616028 -0.0065616028 1.7022862e-07 1.1410555e-06 -1.1562483e-08 -6.1880715e-07 -0.0065616028 0 20180800 -0.0065616034 -0.0065616034 1.6676151e-07 1.1164245e-06 -1.1207085e-08 -6.0493284e-07 -0.0065616034 0 20180900 -0.0065616039 -0.0065616039 1.6336755e-07 1.0924559e-06 -1.086866e-08 -5.9148463e-07 -0.0065616039 0 20181000 -0.0065616044 -0.0065616044 1.6004564e-07 1.0691297e-06 -1.0546295e-08 -5.7844644e-07 -0.0065616044 0 20181100 -0.0065616049 -0.0065616049 1.5679466e-07 1.046426e-06 -1.0239125e-08 -5.6580289e-07 -0.0065616049 0 20181200 -0.0065616054 -0.0065616054 1.5361345e-07 1.024326e-06 -9.9463644e-09 -5.535393e-07 -0.0065616054 0 20181300 -0.0065616058 -0.0065616058 1.5050083e-07 1.0028113e-06 -9.6672375e-09 -5.416416e-07 -0.0065616058 0 20181400 -0.0065616063 -0.0065616063 1.474556e-07 9.818642e-07 -9.4010357e-09 -5.3009637e-07 -0.0065616063 0 20181500 -0.0065616067 -0.0065616067 1.4447656e-07 9.6146752e-07 -9.1470828e-09 -5.1889074e-07 -0.0065616067 0 20181600 -0.0065616072 -0.0065616072 1.415625e-07 9.4160464e-07 -8.9047363e-09 -5.0801242e-07 -0.0065616072 0 20181700 -0.0065616076 -0.0065616076 1.3871218e-07 9.2225955e-07 -8.6734042e-09 -4.974496e-07 -0.0065616076 0 20181800 -0.006561608 -0.006561608 1.359244e-07 9.0341672e-07 -8.4525078e-09 -4.8719102e-07 -0.006561608 0 20181900 -0.0065616085 -0.0065616085 1.331979e-07 8.850611e-07 -8.2415236e-09 -4.7722588e-07 -0.0065616085 0 20182000 -0.0065616089 -0.0065616089 1.3053147e-07 8.6717817e-07 -8.0399517e-09 -4.675438e-07 -0.0065616089 0 20182100 -0.0065616093 -0.0065616093 1.279239e-07 8.4975389e-07 -7.8473007e-09 -4.5813489e-07 -0.0065616093 0 20182200 -0.0065616097 -0.0065616097 1.2537396e-07 8.3277463e-07 -7.6631322e-09 -4.4898961e-07 -0.0065616097 0 20182300 -0.00656161 -0.00656161 1.2288044e-07 8.1622722e-07 -7.487037e-09 -4.4009886e-07 -0.00656161 0 20182400 -0.0065616104 -0.0065616104 1.2044216e-07 8.0009893e-07 -7.3185802e-09 -4.3145387e-07 -0.0065616104 0 20182500 -0.0065616108 -0.0065616108 1.1805792e-07 7.8437743e-07 -7.1574042e-09 -4.2304626e-07 -0.0065616108 0 20182600 -0.0065616112 -0.0065616112 1.1572656e-07 7.6905078e-07 -7.0031503e-09 -4.1486795e-07 -0.0065616112 0 20182700 -0.0065616115 -0.0065616115 1.1344691e-07 7.5410743e-07 -6.8554764e-09 -4.0691122e-07 -0.0065616115 0 20182800 -0.0065616119 -0.0065616119 1.1121782e-07 7.3953617e-07 -6.7140634e-09 -3.9916864e-07 -0.0065616119 0 20182900 -0.0065616122 -0.0065616122 1.0903818e-07 7.2532622e-07 -6.5786102e-09 -3.9163306e-07 -0.0065616122 0 20183000 -0.0065616126 -0.0065616126 1.0690686e-07 7.1146705e-07 -6.4488229e-09 -3.8429764e-07 -0.0065616126 0 20183100 -0.0065616129 -0.0065616129 1.0482277e-07 6.9794854e-07 -6.3244478e-09 -3.7715579e-07 -0.0065616129 0 20183200 -0.0065616132 -0.0065616132 1.0278483e-07 6.8476087e-07 -6.2051986e-09 -3.7020117e-07 -0.0065616132 0 20183300 -0.0065616135 -0.0065616135 1.0079198e-07 6.718945e-07 -6.0908639e-09 -3.6342769e-07 -0.0065616135 0 20183400 -0.0065616139 -0.0065616139 9.8843172e-08 6.5934022e-07 -5.9811935e-09 -3.5682951e-07 -0.0065616139 0 20183500 -0.0065616142 -0.0065616142 9.6937381e-08 6.4708911e-07 -5.8759857e-09 -3.5040098e-07 -0.0065616142 0 20183600 -0.0065616145 -0.0065616145 9.5073607e-08 6.3513253e-07 -5.7750281e-09 -3.4413668e-07 -0.0065616145 0 20183700 -0.0065616148 -0.0065616148 9.3250858e-08 6.2346211e-07 -5.6781077e-09 -3.3803142e-07 -0.0065616148 0 20183800 -0.0065616151 -0.0065616151 9.1468179e-08 6.1206972e-07 -5.5850503e-09 -3.3208014e-07 -0.0065616151 0 20183900 -0.0065616154 -0.0065616154 8.9724602e-08 6.0094753e-07 -5.4956882e-09 -3.2627803e-07 -0.0065616154 0 20184000 -0.0065616157 -0.0065616157 8.8019209e-08 5.900879e-07 -5.4098483e-09 -3.2062042e-07 -0.0065616157 0 20184100 -0.006561616 -0.006561616 8.6351098e-08 5.7948349e-07 -5.3273657e-09 -3.1510283e-07 -0.006561616 0 20184200 -0.0065616163 -0.0065616163 8.4719354e-08 5.6912713e-07 -5.2481022e-09 -3.0972096e-07 -0.0065616163 0 20184300 -0.0065616165 -0.0065616165 8.3123126e-08 5.5901188e-07 -5.1719007e-09 -3.044706e-07 -0.0065616165 0 20184400 -0.0065616168 -0.0065616168 8.156155e-08 5.4913107e-07 -5.0986384e-09 -2.9934778e-07 -0.0065616168 0 20184500 -0.0065616171 -0.0065616171 8.0033802e-08 5.3947818e-07 -5.0281687e-09 -2.943486e-07 -0.0065616171 0 20184600 -0.0065616174 -0.0065616174 7.8539057e-08 5.300469e-07 -4.9603843e-09 -2.8946934e-07 -0.0065616174 0 20184700 -0.0065616176 -0.0065616176 7.7076513e-08 5.2083112e-07 -4.8951702e-09 -2.8470642e-07 -0.0065616176 0 20184750 -0.0065616177 -0.0065616177 7.6357071e-08 5.1630219e-07 -4.8634885e-09 -2.8236749e-07 -0.0065616177 0 Loop time of 43.7127 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656148937424 -0.00656161774735 -0.00656161774997 Force two-norm initial, final = 3.36741e-05 1.61651e-06 Force max component initial, final = 2.90651e-05 2.84958e-07 Final line search alpha, max atom move = 1 2.84958e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.319 | 39.319 | 39.319 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0379 | 1.0379 | 1.0379 | 0.0 | 2.37 Output | 0.0036104 | 0.0036104 | 0.0036104 | 0.0 | 0.01 Modify | 0.051881 | 0.051881 | 0.051881 | 0.0 | 0.12 Other | | 3.3 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20184750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20184750 -0.0065588716 -0.0065588716 0.0037246224 -0.0041367111 0.0034679663 0.011842612 -0.0065588716 0 20184800 -0.0065588818 -0.0065588818 3.5929665e-06 -0.00027099004 0.00011348972 0.00016827922 -0.0065588818 0 20184900 -0.0065588871 -0.0065588871 5.6573518e-07 5.9551108e-06 -1.9477991e-07 -4.0631254e-06 -0.0065588871 0 20185000 -0.0065588922 -0.0065588922 5.644026e-07 6.3464828e-06 -6.8343272e-07 -3.9698423e-06 -0.0065588922 0 20185100 -0.006558897 -0.006558897 5.6231714e-07 6.1702518e-06 -6.6076281e-07 -3.8225376e-06 -0.006558897 0 20185200 -0.0065589016 -0.0065589016 5.5947299e-07 5.9983499e-06 -6.3764641e-07 -3.6822846e-06 -0.0065589016 0 20185300 -0.0065589059 -0.0065589059 5.559503e-07 5.8320906e-06 -6.1556672e-07 -3.548673e-06 -0.0065589059 0 20185400 -0.0065589101 -0.0065589101 5.5182248e-07 5.6712738e-06 -5.9447251e-07 -3.4213339e-06 -0.0065589101 0 20185500 -0.006558914 -0.006558914 5.4715694e-07 5.5157033e-06 -5.7431146e-07 -3.299921e-06 -0.006558914 0 20185600 -0.0065589178 -0.0065589178 5.4201545e-07 5.3651902e-06 -5.5503443e-07 -3.1841094e-06 -0.0065589178 0 20185700 -0.0065589214 -0.0065589214 5.3645467e-07 5.2195534e-06 -5.365952e-07 -3.0735942e-06 -0.0065589214 0 20185800 -0.0065589248 -0.0065589248 5.3052648e-07 5.0786185e-06 -5.1895027e-07 -2.9680888e-06 -0.0065589248 0 20185900 -0.0065589281 -0.0065589281 5.2427835e-07 4.9422181e-06 -5.0205876e-07 -2.8673243e-06 -0.0065589281 0 20186000 -0.0065589312 -0.0065589312 5.1775375e-07 4.8101911e-06 -4.8588213e-07 -2.7710477e-06 -0.0065589312 0 20186100 -0.0065589342 -0.0065589342 5.1099238e-07 4.6823826e-06 -4.7038412e-07 -2.6790214e-06 -0.0065589342 0 20186200 -0.0065589371 -0.0065589371 5.0403047e-07 4.5586436e-06 -4.5553059e-07 -2.5910217e-06 -0.0065589371 0 20186300 -0.0065589398 -0.0065589398 4.9690111e-07 4.438831e-06 -4.4128933e-07 -2.5068383e-06 -0.0065589398 0 20186400 -0.0065589425 -0.0065589425 4.8963444e-07 4.3228068e-06 -4.2762998e-07 -2.4262735e-06 -0.0065589425 0 20186500 -0.006558945 -0.006558945 4.8225788e-07 4.2104385e-06 -4.1452394e-07 -2.349141e-06 -0.006558945 0 20186600 -0.0065589474 -0.0065589474 4.7479638e-07 4.1015986e-06 -4.019442e-07 -2.2752652e-06 -0.0065589474 0 20186700 -0.0065589497 -0.0065589497 4.672726e-07 3.9961641e-06 -3.8986525e-07 -2.2044811e-06 -0.0065589497 0 20186800 -0.0065589519 -0.0065589519 4.5970707e-07 3.8940171e-06 -3.7826305e-07 -2.1366328e-06 -0.0065589519 0 20186900 -0.0065589541 -0.0065589541 4.5211835e-07 3.7950437e-06 -3.6711487e-07 -2.0715737e-06 -0.0065589541 0 20187000 -0.0065589561 -0.0065589561 4.4452327e-07 3.6991344e-06 -3.5639921e-07 -2.0091654e-06 -0.0065589561 0 20187100 -0.0065589581 -0.0065589581 4.3693695e-07 3.6061838e-06 -3.4609579e-07 -1.9492772e-06 -0.0065589581 0 20187200 -0.00655896 -0.00655896 4.2937303e-07 3.5160905e-06 -3.361854e-07 -1.891786e-06 -0.00655896 0 20187300 -0.0065589618 -0.0065589618 4.2184375e-07 3.4287566e-06 -3.2664987e-07 -1.8365754e-06 -0.0065589618 0 20187400 -0.0065589636 -0.0065589636 4.1436006e-07 3.344088e-06 -3.1747203e-07 -1.7835358e-06 -0.0065589636 0 20187500 -0.0065589653 -0.0065589653 4.0693172e-07 3.2619941e-06 -3.086356e-07 -1.7325633e-06 -0.0065589653 0 20187600 -0.006558967 -0.006558967 3.9956746e-07 3.1823875e-06 -3.0012517e-07 -1.6835599e-06 -0.006558967 0 20187700 -0.0065589685 -0.0065589685 3.9227495e-07 3.1051839e-06 -2.9192614e-07 -1.6364329e-06 -0.0065589685 0 20187800 -0.0065589701 -0.0065589701 3.8506102e-07 3.0303025e-06 -2.8402466e-07 -1.5910948e-06 -0.0065589701 0 20187900 -0.0065589716 -0.0065589716 3.7793161e-07 2.9576649e-06 -2.7640762e-07 -1.5474625e-06 -0.0065589716 0 20188000 -0.006558973 -0.006558973 3.7089194e-07 2.887196e-06 -2.6906257e-07 -1.5054576e-06 -0.006558973 0 20188100 -0.0065589744 -0.0065589744 3.6394652e-07 2.8188231e-06 -2.6197769e-07 -1.4650059e-06 -0.0065589744 0 20188200 -0.0065589757 -0.0065589757 3.5709919e-07 2.7524763e-06 -2.551418e-07 -1.426037e-06 -0.0065589757 0 20188300 -0.006558977 -0.006558977 3.5035326e-07 2.6880882e-06 -2.4854421e-07 -1.3884842e-06 -0.006558977 0 20188400 -0.0065589783 -0.0065589783 3.4371149e-07 2.6255938e-06 -2.4217483e-07 -1.3522845e-06 -0.0065589783 0 20188500 -0.0065589795 -0.0065589795 3.3717613e-07 2.5649303e-06 -2.3602406e-07 -1.3173778e-06 -0.0065589795 0 20188600 -0.0065589807 -0.0065589807 3.3074903e-07 2.5060374e-06 -2.3008273e-07 -1.2837075e-06 -0.0065589807 0 20188700 -0.0065589818 -0.0065589818 3.244316e-07 2.4488567e-06 -2.2434219e-07 -1.2512197e-06 -0.0065589818 0 20188800 -0.0065589829 -0.0065589829 3.1822492e-07 2.3933321e-06 -2.1879415e-07 -1.2198632e-06 -0.0065589829 0 20188900 -0.006558984 -0.006558984 3.1212973e-07 2.3394093e-06 -2.1343073e-07 -1.1895894e-06 -0.006558984 0 20189000 -0.0065589851 -0.0065589851 3.0614643e-07 2.2870361e-06 -2.0824448e-07 -1.1603523e-06 -0.0065589851 0 20189100 -0.0065589861 -0.0065589861 3.0027523e-07 2.236162e-06 -2.0322822e-07 -1.132108e-06 -0.0065589861 0 20189200 -0.0065589871 -0.0065589871 2.9451604e-07 2.1867383e-06 -1.983752e-07 -1.1048149e-06 -0.0065589871 0 20189300 -0.0065589881 -0.0065589881 2.8886854e-07 2.138718e-06 -1.9367891e-07 -1.0784335e-06 -0.0065589881 0 20189400 -0.006558989 -0.006558989 2.8333225e-07 2.0920559e-06 -1.8913317e-07 -1.052926e-06 -0.006558989 0 20189500 -0.0065589899 -0.0065589899 2.7790651e-07 2.0467082e-06 -1.8473211e-07 -1.0282566e-06 -0.0065589899 0 20189600 -0.0065589908 -0.0065589908 2.7259049e-07 2.0026328e-06 -1.8047012e-07 -1.0043912e-06 -0.0065589908 0 20189700 -0.0065589917 -0.0065589917 2.673832e-07 1.9597888e-06 -1.7634181e-07 -9.8129738e-07 -0.0065589917 0 20189800 -0.0065589925 -0.0065589925 2.6228358e-07 1.918137e-06 -1.7234207e-07 -9.5894417e-07 -0.0065589925 0 20189900 -0.0065589934 -0.0065589934 2.5729041e-07 1.8776394e-06 -1.6846601e-07 -9.3730213e-07 -0.0065589934 0 20190000 -0.0065589942 -0.0065589942 2.524024e-07 1.8382593e-06 -1.6470896e-07 -9.1634314e-07 -0.0065589942 0 20190100 -0.006558995 -0.006558995 2.4761815e-07 1.7999614e-06 -1.6106647e-07 -8.9604046e-07 -0.006558995 0 20190200 -0.0065589957 -0.0065589957 2.4293625e-07 1.7627115e-06 -1.5753423e-07 -8.7636854e-07 -0.0065589957 0 20190300 -0.0065589965 -0.0065589965 2.3835513e-07 1.7264766e-06 -1.5410821e-07 -8.5730301e-07 -0.0065589965 0 20190400 -0.0065589972 -0.0065589972 2.3387327e-07 1.6912249e-06 -1.5078448e-07 -8.3882061e-07 -0.0065589972 0 20190500 -0.0065589979 -0.0065589979 2.2948902e-07 1.6569255e-06 -1.4755931e-07 -8.2089916e-07 -0.0065589979 0 20190600 -0.0065589986 -0.0065589986 2.2520075e-07 1.6235488e-06 -1.4442911e-07 -8.0351745e-07 -0.0065589986 0 20190700 -0.0065589993 -0.0065589993 2.2100678e-07 1.591066e-06 -1.4139048e-07 -7.8665522e-07 -0.0065589993 0 20190800 -0.006559 -0.006559 2.169054e-07 1.5594494e-06 -1.3844013e-07 -7.7029311e-07 -0.006559 0 20190900 -0.0065590007 -0.0065590007 2.128949e-07 1.5286723e-06 -1.3557492e-07 -7.5441263e-07 -0.0065590007 0 20191000 -0.0065590013 -0.0065590013 2.0897354e-07 1.4987085e-06 -1.3279185e-07 -7.3899608e-07 -0.0065590013 0 20191100 -0.0065590019 -0.0065590019 2.0513959e-07 1.4695333e-06 -1.3008801e-07 -7.2402654e-07 -0.0065590019 0 20191200 -0.0065590026 -0.0065590026 2.013913e-07 1.4411224e-06 -1.2746066e-07 -7.0948781e-07 -0.0065590026 0 20191300 -0.0065590032 -0.0065590032 1.9772694e-07 1.4134523e-06 -1.2490713e-07 -6.9536438e-07 -0.0065590032 0 20191400 -0.0065590038 -0.0065590038 1.9414477e-07 1.3865006e-06 -1.224249e-07 -6.8164143e-07 -0.0065590038 0 20191500 -0.0065590043 -0.0065590043 1.9064306e-07 1.3602454e-06 -1.2001149e-07 -6.6830475e-07 -0.0065590043 0 20191600 -0.0065590049 -0.0065590049 1.872201e-07 1.3346656e-06 -1.1766458e-07 -6.5534071e-07 -0.0065590049 0 20191700 -0.0065590055 -0.0065590055 1.8387418e-07 1.3097407e-06 -1.1538191e-07 -6.4273627e-07 -0.0065590055 0 20191800 -0.006559006 -0.006559006 1.8060362e-07 1.2854511e-06 -1.1316132e-07 -6.3047893e-07 -0.006559006 0 20191900 -0.0065590066 -0.0065590066 1.7740674e-07 1.2617777e-06 -1.1100074e-07 -6.1855669e-07 -0.0065590066 0 20192000 -0.0065590071 -0.0065590071 1.742819e-07 1.2387019e-06 -1.0889817e-07 -6.0695805e-07 -0.0065590071 0 20192100 -0.0065590076 -0.0065590076 1.7122747e-07 1.2162061e-06 -1.0685168e-07 -5.9567198e-07 -0.0065590076 0 20192200 -0.0065590081 -0.0065590081 1.6824183e-07 1.1942728e-06 -1.0485944e-07 -5.8468791e-07 -0.0065590081 0 20192300 -0.0065590086 -0.0065590086 1.6532341e-07 1.1728855e-06 -1.0291967e-07 -5.7399564e-07 -0.0065590086 0 20192400 -0.0065590091 -0.0065590091 1.6247064e-07 1.152028e-06 -1.0103067e-07 -5.6358545e-07 -0.0065590091 0 20192500 -0.0065590096 -0.0065590096 1.5968198e-07 1.1316847e-06 -9.9190801e-08 -5.5344794e-07 -0.0065590096 0 20192600 -0.0065590101 -0.0065590101 1.5695592e-07 1.1118404e-06 -9.7398481e-08 -5.4357415e-07 -0.0065590101 0 20192700 -0.0065590106 -0.0065590106 1.54291e-07 1.0924806e-06 -9.5652182e-08 -5.3395537e-07 -0.0065590106 0 20192800 -0.006559011 -0.006559011 1.5168575e-07 1.073591e-06 -9.3950441e-08 -5.2458334e-07 -0.006559011 0 20192900 -0.0065590115 -0.0065590115 1.4913873e-07 1.0551581e-06 -9.2291868e-08 -5.1545004e-07 -0.0065590115 0 20193000 -0.0065590119 -0.0065590119 1.4664855e-07 1.0371685e-06 -9.0675096e-08 -5.0654779e-07 -0.0065590119 0 20193100 -0.0065590124 -0.0065590124 1.4421384e-07 1.0196095e-06 -8.909881e-08 -4.9786919e-07 -0.0065590124 0 20193200 -0.0065590128 -0.0065590128 1.4183324e-07 1.0024686e-06 -8.7561765e-08 -4.8940715e-07 -0.0065590128 0 20193300 -0.0065590132 -0.0065590132 1.3950545e-07 9.8573388e-07 -8.6062734e-08 -4.8115479e-07 -0.0065590132 0 20193400 -0.0065590136 -0.0065590136 1.3722917e-07 9.6939362e-07 -8.4600557e-08 -4.7310556e-07 -0.0065590136 0 20193500 -0.006559014 -0.006559014 1.3500314e-07 9.534366e-07 -8.3174085e-08 -4.6525309e-07 -0.006559014 0 20193600 -0.0065590144 -0.0065590144 1.3282611e-07 9.3785191e-07 -8.178227e-08 -4.575913e-07 -0.0065590144 0 20193700 -0.0065590148 -0.0065590148 1.306969e-07 9.22629e-07 -8.0424027e-08 -4.5011427e-07 -0.0065590148 0 20193800 -0.0065590152 -0.0065590152 1.2861432e-07 9.0775766e-07 -7.9098367e-08 -4.4281635e-07 -0.0065590152 0 20193900 -0.0065590156 -0.0065590156 1.2657721e-07 8.9322799e-07 -7.7804299e-08 -4.3569207e-07 -0.0065590156 0 20194000 -0.006559016 -0.006559016 1.2458443e-07 8.7903038e-07 -7.6540889e-08 -4.287362e-07 -0.006559016 0 20194100 -0.0065590164 -0.0065590164 1.2263491e-07 8.6515556e-07 -7.5307224e-08 -4.2194362e-07 -0.0065590164 0 20194200 -0.0065590167 -0.0065590167 1.2072755e-07 8.5159455e-07 -7.4102429e-08 -4.1530946e-07 -0.0065590167 0 20194300 -0.0065590171 -0.0065590171 1.1886132e-07 8.383386e-07 -7.2925646e-08 -4.0882899e-07 -0.0065590171 0 20194400 -0.0065590175 -0.0065590175 1.170352e-07 8.2537932e-07 -7.1776072e-08 -4.0249766e-07 -0.0065590175 0 20194500 -0.0065590178 -0.0065590178 1.1524816e-07 8.1270848e-07 -7.0652908e-08 -3.9631109e-07 -0.0065590178 0 20194600 -0.0065590182 -0.0065590182 1.1349926e-07 8.0031818e-07 -6.9555376e-08 -3.9026501e-07 -0.0065590182 0 20194700 -0.0065590185 -0.0065590185 1.1178753e-07 7.8820073e-07 -6.8482769e-08 -3.8435535e-07 -0.0065590185 0 20194750 -0.0065590187 -0.0065590187 1.1094532e-07 7.8224199e-07 -6.7955574e-08 -3.8145045e-07 -0.0065590187 0 Loop time of 43.7739 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655887155365 -0.00655901867674 -0.00655901868013 Force two-norm initial, final = 3.51951e-05 1.84172e-06 Force max component initial, final = 3.1275e-05 4.22264e-07 Final line search alpha, max atom move = 1 4.22264e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.364 | 39.364 | 39.364 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97618 | 0.97618 | 0.97618 | 0.0 | 2.23 Output | 0.0035949 | 0.0035949 | 0.0035949 | 0.0 | 0.01 Modify | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.23 Other | | 3.329 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20194750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20194750 -0.00655672 -0.00655672 0.003141858 -0.0031474104 0.002560266 0.010012718 -0.00655672 0 20194800 -0.0065567274 -0.0065567274 3.233054e-06 -0.00020720037 7.5977e-05 0.00014092254 -0.0065567274 0 20194900 -0.0065567318 -0.0065567318 6.8302004e-07 6.4208466e-06 -5.7796606e-07 -3.7938204e-06 -0.0065567318 0 20195000 -0.0065567361 -0.0065567361 6.7557325e-07 6.6591628e-06 -9.2532436e-07 -3.7071187e-06 -0.0065567361 0 20195100 -0.0065567401 -0.0065567401 6.6764487e-07 6.4765305e-06 -8.9682037e-07 -3.5767755e-06 -0.0065567401 0 20195200 -0.006556744 -0.006556744 6.5932523e-07 6.2988386e-06 -8.6839142e-07 -3.4524715e-06 -0.006556744 0 20195300 -0.0065567477 -0.0065567477 6.5067069e-07 6.1269966e-06 -8.4112419e-07 -3.3338603e-06 -0.0065567477 0 20195400 -0.0065567512 -0.0065567512 6.4173222e-07 5.9607944e-06 -8.1496489e-07 -3.2206328e-06 -0.0065567512 0 20195500 -0.0065567546 -0.0065567546 6.3255626e-07 5.8000271e-06 -7.8985964e-07 -3.1124986e-06 -0.0065567546 0 20195600 -0.0065567578 -0.0065567578 6.2318507e-07 5.644498e-06 -7.6575758e-07 -3.0091852e-06 -0.0065567578 0 20195700 -0.0065567608 -0.0065567608 6.1365707e-07 5.4940182e-06 -7.4261068e-07 -2.9104363e-06 -0.0065567608 0 20195800 -0.0065567638 -0.0065567638 6.0400713e-07 5.3484061e-06 -7.2037358e-07 -2.8160111e-06 -0.0065567638 0 20195900 -0.0065567666 -0.0065567666 5.942669e-07 5.2074871e-06 -6.9900338e-07 -2.725683e-06 -0.0065567666 0 20196000 -0.0065567693 -0.0065567693 5.8446498e-07 5.0710935e-06 -6.7845958e-07 -2.639239e-06 -0.0065567693 0 20196100 -0.0065567719 -0.0065567719 5.7462729e-07 4.9390642e-06 -6.5870378e-07 -2.5564785e-06 -0.0065567719 0 20196200 -0.0065567744 -0.0065567744 5.6477714e-07 4.8112439e-06 -6.3969975e-07 -2.4772128e-06 -0.0065567744 0 20196300 -0.0065567768 -0.0065567768 5.5493558e-07 4.6874839e-06 -6.214131e-07 -2.4012641e-06 -0.0065567768 0 20196400 -0.0065567791 -0.0065567791 5.4512149e-07 4.5676406e-06 -6.0381134e-07 -2.3284648e-06 -0.0065567791 0 20196500 -0.0065567813 -0.0065567813 5.353518e-07 4.4515763e-06 -5.8686363e-07 -2.2586573e-06 -0.0065567813 0 20196600 -0.0065567834 -0.0065567834 5.2564162e-07 4.3391584e-06 -5.705408e-07 -2.1916927e-06 -0.0065567834 0 20196700 -0.0065567855 -0.0065567855 5.1600446e-07 4.2302592e-06 -5.5481514e-07 -2.1274307e-06 -0.0065567855 0 20196800 -0.0065567874 -0.0065567874 5.0645227e-07 4.124756e-06 -5.3966041e-07 -2.0657388e-06 -0.0065567874 0 20196900 -0.0065567893 -0.0065567893 4.9699562e-07 4.0225307e-06 -5.2505168e-07 -2.0064922e-06 -0.0065567893 0 20197000 -0.0065567912 -0.0065567912 4.8764383e-07 3.9234697e-06 -5.1096532e-07 -1.9495729e-06 -0.0065567912 0 20197100 -0.0065567929 -0.0065567929 4.7840505e-07 3.8274635e-06 -4.9737886e-07 -1.8948695e-06 -0.0065567929 0 20197200 -0.0065567947 -0.0065567947 4.6928638e-07 3.7344067e-06 -4.8427096e-07 -1.8422766e-06 -0.0065567947 0 20197300 -0.0065567963 -0.0065567963 4.6029392e-07 3.6441981e-06 -4.7162137e-07 -1.791695e-06 -0.0065567963 0 20197400 -0.0065567979 -0.0065567979 4.5143292e-07 3.5567399e-06 -4.594108e-07 -1.7430303e-06 -0.0065567979 0 20197500 -0.0065567995 -0.0065567995 4.427078e-07 3.4719382e-06 -4.4762095e-07 -1.6961938e-06 -0.0065567995 0 20197600 -0.006556801 -0.006556801 4.3412226e-07 3.3897023e-06 -4.3623435e-07 -1.6511012e-06 -0.006556801 0 20197700 -0.0065568024 -0.0065568024 4.2567932e-07 3.3099452e-06 -4.2523444e-07 -1.6076728e-06 -0.0065568024 0 20197800 -0.0065568038 -0.0065568038 4.1738142e-07 3.2325828e-06 -4.1460541e-07 -1.5658331e-06 -0.0065568038 0 20197900 -0.0065568052 -0.0065568052 4.0923039e-07 3.1575341e-06 -4.0433221e-07 -1.5255107e-06 -0.0065568052 0 20198000 -0.0065568065 -0.0065568065 4.0122762e-07 3.0847212e-06 -3.9440052e-07 -1.4866378e-06 -0.0065568065 0 20198100 -0.0065568078 -0.0065568078 3.9337402e-07 3.014069e-06 -3.8479668e-07 -1.4491503e-06 -0.0065568078 0 20198200 -0.0065568091 -0.0065568091 3.856701e-07 2.9455051e-06 -3.7550765e-07 -1.4129872e-06 -0.0065568091 0 20198300 -0.0065568103 -0.0065568103 3.78116e-07 2.8789598e-06 -3.6652101e-07 -1.3780907e-06 -0.0065568103 0 20198400 -0.0065568114 -0.0065568114 3.7071152e-07 2.8143656e-06 -3.5782494e-07 -1.3444061e-06 -0.0065568114 0 20198500 -0.0065568126 -0.0065568126 3.6345617e-07 2.751658e-06 -3.494081e-07 -1.3118813e-06 -0.0065568126 0 20198600 -0.0065568137 -0.0065568137 3.5634918e-07 2.6907742e-06 -3.412597e-07 -1.280467e-06 -0.0065568137 0 20198700 -0.0065568148 -0.0065568148 3.4938958e-07 2.6316542e-06 -3.3336943e-07 -1.250116e-06 -0.0065568148 0 20198800 -0.0065568159 -0.0065568159 3.4257615e-07 2.5742397e-06 -3.2572746e-07 -1.2207838e-06 -0.0065568159 0 20198900 -0.0065568169 -0.0065568169 3.359075e-07 2.5184749e-06 -3.1832435e-07 -1.192428e-06 -0.0065568169 0 20199000 -0.0065568179 -0.0065568179 3.2938206e-07 2.4643055e-06 -3.1115112e-07 -1.1650082e-06 -0.0065568179 0 20199100 -0.0065568189 -0.0065568189 3.2299813e-07 2.4116796e-06 -3.0419916e-07 -1.138486e-06 -0.0065568189 0 20199200 -0.0065568199 -0.0065568199 3.1675389e-07 2.3605469e-06 -2.9746023e-07 -1.112825e-06 -0.0065568199 0 20199300 -0.0065568208 -0.0065568208 3.1064738e-07 2.3108588e-06 -2.9092647e-07 -1.0879902e-06 -0.0065568208 0 20199400 -0.0065568217 -0.0065568217 3.0467658e-07 2.2625687e-06 -2.8459034e-07 -1.0639486e-06 -0.0065568217 0 20199500 -0.0065568226 -0.0065568226 2.9883935e-07 2.2156313e-06 -2.7844464e-07 -1.0406686e-06 -0.0065568226 0 20199600 -0.0065568235 -0.0065568235 2.9313351e-07 2.1700032e-06 -2.7248243e-07 -1.0181202e-06 -0.0065568235 0 20199700 -0.0065568243 -0.0065568243 2.8755684e-07 2.1256422e-06 -2.6669713e-07 -9.9627455e-07 -0.0065568243 0 20199800 -0.0065568252 -0.0065568252 2.8210702e-07 2.0825078e-06 -2.6108236e-07 -9.751044e-07 -0.0065568252 0 20199900 -0.006556826 -0.006556826 2.7678175e-07 2.0405609e-06 -2.5563207e-07 -9.5458364e-07 -0.006556826 0 20200000 -0.0065568268 -0.0065568268 2.7157867e-07 1.9997638e-06 -2.5034041e-07 -9.3468734e-07 -0.0065568268 0 20200100 -0.0065568276 -0.0065568276 2.6649541e-07 1.9600798e-06 -2.4520182e-07 -9.1539174e-07 -0.0065568276 0 20200200 -0.0065568283 -0.0065568283 2.6152959e-07 1.9214738e-06 -2.4021091e-07 -8.9667412e-07 -0.0065568283 0 20200300 -0.0065568291 -0.0065568291 2.5667881e-07 1.8839118e-06 -2.3536256e-07 -8.7851278e-07 -0.0065568291 0 20200400 -0.0065568298 -0.0065568298 2.519407e-07 1.8473609e-06 -2.3065182e-07 -8.60887e-07 -0.0065568298 0 20200500 -0.0065568305 -0.0065568305 2.4731285e-07 1.8117895e-06 -2.2607396e-07 -8.4377696e-07 -0.0065568305 0 20200600 -0.0065568313 -0.0065568313 2.4279292e-07 1.7771669e-06 -2.2162443e-07 -8.2716371e-07 -0.0065568313 0 20200700 -0.006556832 -0.006556832 2.3837852e-07 1.7434635e-06 -2.1729886e-07 -8.1102912e-07 -0.006556832 0 20200800 -0.0065568326 -0.0065568326 2.3406733e-07 1.7106509e-06 -2.1309303e-07 -7.9535585e-07 -0.0065568326 0 20200900 -0.0065568333 -0.0065568333 2.2985701e-07 1.6787013e-06 -2.0900295e-07 -7.8012729e-07 -0.0065568333 0 20201000 -0.006556834 -0.006556834 2.2574527e-07 1.6475881e-06 -2.050247e-07 -7.6532756e-07 -0.006556834 0 20201100 -0.0065568346 -0.0065568346 2.2172986e-07 1.6172856e-06 -2.0115458e-07 -7.5094141e-07 -0.0065568346 0 20201200 -0.0065568352 -0.0065568352 2.178085e-07 1.5877688e-06 -1.97389e-07 -7.3695431e-07 -0.0065568352 0 20201300 -0.0065568359 -0.0065568359 2.1397901e-07 1.5590138e-06 -1.937245e-07 -7.2335224e-07 -0.0065568359 0 20201400 -0.0065568365 -0.0065568365 2.102392e-07 1.5309972e-06 -1.9015779e-07 -7.1012183e-07 -0.0065568365 0 20201500 -0.0065568371 -0.0065568371 2.0658693e-07 1.5036967e-06 -1.8668565e-07 -6.9725024e-07 -0.0065568371 0 20201600 -0.0065568377 -0.0065568377 2.0302009e-07 1.4770904e-06 -1.8330504e-07 -6.8472514e-07 -0.0065568377 0 20201700 -0.0065568383 -0.0065568383 1.995366e-07 1.4511575e-06 -1.8001298e-07 -6.7253473e-07 -0.0065568383 0 20201800 -0.0065568388 -0.0065568388 1.9613444e-07 1.4258776e-06 -1.7680663e-07 -6.6066765e-07 -0.0065568388 0 20201900 -0.0065568394 -0.0065568394 1.928116e-07 1.4012311e-06 -1.7368326e-07 -6.4911305e-07 -0.0065568394 0 20202000 -0.0065568399 -0.0065568399 1.8956612e-07 1.377199e-06 -1.7064021e-07 -6.3786045e-07 -0.0065568399 0 20202100 -0.0065568405 -0.0065568405 1.8639609e-07 1.3537631e-06 -1.6767496e-07 -6.2689984e-07 -0.0065568405 0 20202200 -0.006556841 -0.006556841 1.8329962e-07 1.3309055e-06 -1.6478505e-07 -6.1622155e-07 -0.006556841 0 20202300 -0.0065568415 -0.0065568415 1.8027487e-07 1.3086091e-06 -1.6196811e-07 -6.0581636e-07 -0.0065568415 0 20202400 -0.0065568421 -0.0065568421 1.7732004e-07 1.2868573e-06 -1.5922188e-07 -5.9567533e-07 -0.0065568421 0 20202500 -0.0065568426 -0.0065568426 1.7443336e-07 1.2656341e-06 -1.5654415e-07 -5.8578991e-07 -0.0065568426 0 20202600 -0.0065568431 -0.0065568431 1.716131e-07 1.244924e-06 -1.5393282e-07 -5.7615188e-07 -0.0065568431 0 20202700 -0.0065568436 -0.0065568436 1.6885758e-07 1.2247119e-06 -1.5138584e-07 -5.6675333e-07 -0.0065568436 0 20202800 -0.0065568441 -0.0065568441 1.6616516e-07 1.2049833e-06 -1.4890123e-07 -5.5758661e-07 -0.0065568441 0 20202900 -0.0065568445 -0.0065568445 1.6353421e-07 1.1857242e-06 -1.4647712e-07 -5.4864444e-07 -0.0065568445 0 20203000 -0.006556845 -0.006556845 1.6096318e-07 1.1669209e-06 -1.4411165e-07 -5.3991972e-07 -0.006556845 0 20203100 -0.0065568455 -0.0065568455 1.5845053e-07 1.1485603e-06 -1.4180307e-07 -5.3140568e-07 -0.0065568455 0 20203200 -0.0065568459 -0.0065568459 1.5599474e-07 1.1306297e-06 -1.3954967e-07 -5.2309581e-07 -0.0065568459 0 20203300 -0.0065568464 -0.0065568464 1.5359437e-07 1.1131167e-06 -1.373498e-07 -5.1498376e-07 -0.0065568464 0 20203400 -0.0065568468 -0.0065568468 1.5124799e-07 1.0960093e-06 -1.3520185e-07 -5.0706349e-07 -0.0065568468 0 20203500 -0.0065568473 -0.0065568473 1.489542e-07 1.0792961e-06 -1.3310432e-07 -4.9932915e-07 -0.0065568473 0 20203600 -0.0065568477 -0.0065568477 1.4671166e-07 1.0629658e-06 -1.3105569e-07 -4.9177511e-07 -0.0065568477 0 20203700 -0.0065568482 -0.0065568482 1.4451904e-07 1.0470076e-06 -1.2905455e-07 -4.8439592e-07 -0.0065568482 0 20203800 -0.0065568486 -0.0065568486 1.4237505e-07 1.031411e-06 -1.270995e-07 -4.7718636e-07 -0.0065568486 0 20203900 -0.006556849 -0.006556849 1.4027843e-07 1.0161659e-06 -1.2518922e-07 -4.7014137e-07 -0.006556849 0 20204000 -0.0065568494 -0.0065568494 1.3822797e-07 1.0012624e-06 -1.233224e-07 -4.6325608e-07 -0.0065568494 0 20204100 -0.0065568498 -0.0065568498 1.3622248e-07 9.8669101e-07 -1.2149779e-07 -4.5652579e-07 -0.0065568498 0 20204200 -0.0065568502 -0.0065568502 1.3426078e-07 9.7244249e-07 -1.1971419e-07 -4.4994596e-07 -0.0065568502 0 20204300 -0.0065568506 -0.0065568506 1.3234176e-07 9.5850791e-07 -1.1797042e-07 -4.435122e-07 -0.0065568506 0 20204400 -0.006556851 -0.006556851 1.3046431e-07 9.4487859e-07 -1.1626536e-07 -4.372203e-07 -0.006556851 0 20204500 -0.0065568514 -0.0065568514 1.2862735e-07 9.3154616e-07 -1.1459792e-07 -4.3106619e-07 -0.0065568514 0 20204600 -0.0065568518 -0.0065568518 1.2682985e-07 9.1850249e-07 -1.1296703e-07 -4.250459e-07 -0.0065568518 0 20204700 -0.0065568522 -0.0065568522 1.2507081e-07 9.0573971e-07 -1.1137166e-07 -4.1915563e-07 -0.0065568522 0 20204750 -0.0065568523 -0.0065568523 1.2420538e-07 8.9946124e-07 -1.10587e-07 -4.162581e-07 -0.0065568523 0 Loop time of 43.8539 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655671998271 -0.00655685233517 -0.0065568523389 Force two-norm initial, final = 2.93638e-05 1.92925e-06 Force max component initial, final = 2.64489e-05 4.64171e-07 Final line search alpha, max atom move = 1 4.64171e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.515 | 39.515 | 39.515 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95059 | 0.95059 | 0.95059 | 0.0 | 2.17 Output | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.01 Modify | 0.072071 | 0.072071 | 0.072071 | 0.0 | 0.16 Other | | 3.313 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20204750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20204750 -0.0065551426 -0.0065551426 0.0023504162 -0.0026715795 0.0022319731 0.0074908551 -0.0065551426 0 20204765 -0.0065551458 -0.0065551458 0.00031341443 -0.0016118896 0.00050581727 0.0020463156 -0.0065551458 0 Loop time of 0.0697849 on 1 procs for 15 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655514264427 -0.0065551457501 -0.0065551457501 Force two-norm initial, final = 2.25633e-05 9.02037e-06 Force max component initial, final = 1.97915e-05 5.40634e-06 Final line search alpha, max atom move = 0.5 2.70317e-06 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068538 | 0.068538 | 0.068538 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.02 Other | | 0.0009177 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20204765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20204765 -0.0065538389 -0.0065538389 0.0021210597 -0.0033433775 0.0018669135 0.007839643 -0.0065538389 0 20204800 -0.0065538451 -0.0065538451 1.5021771e-05 -0.00048535642 0.00014697946 0.00038344227 -0.0065538451 0 20204900 -0.0065538527 -0.0065538527 9.1814939e-07 9.7398846e-06 -1.0505558e-06 -5.9348806e-06 -0.0065538527 0 20205000 -0.0065538598 -0.0065538598 9.1298678e-07 1.0380284e-05 -1.8109292e-06 -5.8303947e-06 -0.0065538598 0 20205100 -0.0065538667 -0.0065538667 9.0645715e-07 1.0082871e-05 -1.7534109e-06 -5.6100889e-06 -0.0065538667 0 20205200 -0.0065538731 -0.0065538731 8.9892403e-07 9.7933607e-06 -1.695905e-06 -5.4006836e-06 -0.0065538731 0 20205300 -0.0065538793 -0.0065538793 8.9050684e-07 9.5138409e-06 -1.6408193e-06 -5.2015011e-06 -0.0065538793 0 20205400 -0.0065538852 -0.0065538852 8.8131311e-07 9.243934e-06 -1.588039e-06 -5.0119557e-06 -0.0065538852 0 20205500 -0.0065538908 -0.0065538908 8.7144107e-07 8.9832711e-06 -1.537449e-06 -4.831499e-06 -0.0065538908 0 20205600 -0.0065538961 -0.0065538961 8.6098034e-07 8.7314993e-06 -1.4889407e-06 -4.6596175e-06 -0.0065538961 0 20205700 -0.0065539012 -0.0065539012 8.5001265e-07 8.4882801e-06 -1.4424119e-06 -4.4958303e-06 -0.0065539012 0 20205800 -0.006553906 -0.006553906 8.3861245e-07 8.2532896e-06 -1.397766e-06 -4.3396863e-06 -0.006553906 0 20205900 -0.0065539106 -0.0065539106 8.2684752e-07 8.0262173e-06 -1.354912e-06 -4.1907627e-06 -0.0065539106 0 20206000 -0.0065539151 -0.0065539151 8.1477948e-07 7.8067654e-06 -1.313764e-06 -4.048663e-06 -0.0065539151 0 20206100 -0.0065539193 -0.0065539193 8.024643e-07 7.5946487e-06 -1.2742406e-06 -3.9130151e-06 -0.0065539193 0 20206200 -0.0065539233 -0.0065539233 7.8995277e-07 7.3895934e-06 -1.2362653e-06 -3.7834698e-06 -0.0065539233 0 20206300 -0.0065539272 -0.0065539272 7.7729089e-07 7.1913371e-06 -1.1997655e-06 -3.659699e-06 -0.0065539272 0 20206400 -0.0065539309 -0.0065539309 7.6452028e-07 6.9996281e-06 -1.1646725e-06 -3.5413947e-06 -0.0065539309 0 20206500 -0.0065539345 -0.0065539345 7.5167855e-07 6.8142248e-06 -1.1309217e-06 -3.4282675e-06 -0.0065539345 0 20206600 -0.0065539379 -0.0065539379 7.387996e-07 6.6348955e-06 -1.0984514e-06 -3.3200453e-06 -0.0065539379 0 20206700 -0.0065539412 -0.0065539412 7.2591394e-07 6.4614176e-06 -1.0672036e-06 -3.2164722e-06 -0.0065539412 0 20206800 -0.0065539443 -0.0065539443 7.1304898e-07 6.2935777e-06 -1.0371232e-06 -3.1173076e-06 -0.0065539443 0 20206900 -0.0065539474 -0.0065539474 7.0022925e-07 6.1311706e-06 -1.008158e-06 -3.0223248e-06 -0.0065539474 0 20207000 -0.0065539503 -0.0065539503 6.8747671e-07 5.9739994e-06 -9.8025855e-07 -2.9313107e-06 -0.0065539503 0 20207100 -0.0065539531 -0.0065539531 6.7481091e-07 5.8218751e-06 -9.5337787e-07 -2.8440645e-06 -0.0065539531 0 20207200 -0.0065539558 -0.0065539558 6.6224918e-07 5.674616e-06 -9.2747144e-07 -2.760397e-06 -0.0065539558 0 20207300 -0.0065539584 -0.0065539584 6.4980689e-07 5.5320475e-06 -9.0249702e-07 -2.6801298e-06 -0.0065539584 0 20207400 -0.0065539609 -0.0065539609 6.3749753e-07 5.394002e-06 -8.7841447e-07 -2.6030949e-06 -0.0065539609 0 20207500 -0.0065539633 -0.0065539633 6.2533298e-07 5.2603182e-06 -8.5518566e-07 -2.5291336e-06 -0.0065539633 0 20207600 -0.0065539657 -0.0065539657 6.1332351e-07 5.1308413e-06 -8.3277437e-07 -2.4580964e-06 -0.0065539657 0 20207700 -0.006553968 -0.006553968 6.0147806e-07 5.0054224e-06 -8.1114614e-07 -2.3898421e-06 -0.006553968 0 20207800 -0.0065539702 -0.0065539702 5.8980426e-07 4.8839182e-06 -7.9026825e-07 -2.3242372e-06 -0.0065539702 0 20207900 -0.0065539723 -0.0065539723 5.7830862e-07 4.7661912e-06 -7.7010951e-07 -2.2611558e-06 -0.0065539723 0 20208000 -0.0065539743 -0.0065539743 5.6699653e-07 4.6521088e-06 -7.5064028e-07 -2.2004789e-06 -0.0065539743 0 20208100 -0.0065539763 -0.0065539763 5.5587249e-07 4.5415438e-06 -7.3183234e-07 -2.142094e-06 -0.0065539763 0 20208200 -0.0065539783 -0.0065539783 5.4494011e-07 4.4343736e-06 -7.1365877e-07 -2.0858945e-06 -0.0065539783 0 20208300 -0.0065539801 -0.0065539801 5.3420218e-07 4.3304805e-06 -6.9609399e-07 -2.0317799e-06 -0.0065539801 0 20208400 -0.006553982 -0.006553982 5.2366082e-07 4.2297508e-06 -6.7911354e-07 -1.9796548e-06 -0.006553982 0 20208500 -0.0065539837 -0.0065539837 5.1331749e-07 4.1320757e-06 -6.6269416e-07 -1.9294291e-06 -0.0065539837 0 20208600 -0.0065539854 -0.0065539854 5.0317303e-07 4.0373499e-06 -6.4681366e-07 -1.8810172e-06 -0.0065539854 0 20208700 -0.0065539871 -0.0065539871 4.9322783e-07 3.9454725e-06 -6.3145082e-07 -1.8343382e-06 -0.0065539871 0 20208800 -0.0065539887 -0.0065539887 4.8348175e-07 3.856346e-06 -6.1658545e-07 -1.7893153e-06 -0.0065539887 0 20208900 -0.0065539903 -0.0065539903 4.7393424e-07 3.7698767e-06 -6.0219824e-07 -1.7458758e-06 -0.0065539903 0 20209000 -0.0065539919 -0.0065539919 4.6458439e-07 3.6859745e-06 -5.8827076e-07 -1.7039506e-06 -0.0065539919 0 20209100 -0.0065539934 -0.0065539934 4.5543094e-07 3.6045524e-06 -5.7478539e-07 -1.6634742e-06 -0.0065539934 0 20209200 -0.0065539948 -0.0065539948 4.4647232e-07 3.5255267e-06 -5.6172531e-07 -1.6243844e-06 -0.0065539948 0 20209300 -0.0065539962 -0.0065539962 4.3770671e-07 3.4488168e-06 -5.4907443e-07 -1.5866222e-06 -0.0065539962 0 20209400 -0.0065539976 -0.0065539976 4.2913206e-07 3.374345e-06 -5.3681736e-07 -1.5501315e-06 -0.0065539976 0 20209500 -0.006553999 -0.006553999 4.2074609e-07 3.3020366e-06 -5.2493939e-07 -1.5148589e-06 -0.006553999 0 20209600 -0.0065540003 -0.0065540003 4.1254638e-07 3.2318193e-06 -5.1342645e-07 -1.4807538e-06 -0.0065540003 0 20209700 -0.0065540016 -0.0065540016 4.0453031e-07 3.1636238e-06 -5.0226504e-07 -1.4477678e-06 -0.0065540016 0 20209800 -0.0065540029 -0.0065540029 3.9669517e-07 3.0973831e-06 -4.9144228e-07 -1.4158553e-06 -0.0065540029 0 20209900 -0.0065540041 -0.0065540041 3.8903809e-07 3.0330326e-06 -4.8094582e-07 -1.3849725e-06 -0.0065540041 0 20210000 -0.0065540053 -0.0065540053 3.8155615e-07 2.9705101e-06 -4.7076381e-07 -1.3550778e-06 -0.0065540053 0 20210100 -0.0065540065 -0.0065540065 3.7424632e-07 2.9097556e-06 -4.6088492e-07 -1.3261317e-06 -0.0065540065 0 20210200 -0.0065540077 -0.0065540077 3.6710554e-07 2.8507114e-06 -4.5129828e-07 -1.2980965e-06 -0.0065540077 0 20210300 -0.0065540088 -0.0065540088 3.6013063e-07 2.7933215e-06 -4.4199348e-07 -1.2709361e-06 -0.0065540088 0 20210400 -0.0065540099 -0.0065540099 3.5331846e-07 2.7375324e-06 -4.3296052e-07 -1.2446165e-06 -0.0065540099 0 20210500 -0.006554011 -0.006554011 3.4666581e-07 2.683292e-06 -4.2418982e-07 -1.2191047e-06 -0.006554011 0 20210600 -0.0065540121 -0.0065540121 3.4016946e-07 2.6305504e-06 -4.1567219e-07 -1.1943698e-06 -0.0065540121 0 20210700 -0.0065540131 -0.0065540131 3.338262e-07 2.5792593e-06 -4.073988e-07 -1.1703819e-06 -0.0065540131 0 20210800 -0.0065540142 -0.0065540142 3.276328e-07 2.5293721e-06 -3.9936119e-07 -1.1471125e-06 -0.0065540142 0 20210900 -0.0065540152 -0.0065540152 3.2158603e-07 2.480844e-06 -3.9155123e-07 -1.1245347e-06 -0.0065540152 0 20211000 -0.0065540162 -0.0065540162 3.1568269e-07 2.4336316e-06 -3.839611e-07 -1.1026224e-06 -0.0065540162 0 20211100 -0.0065540171 -0.0065540171 3.099196e-07 2.387693e-06 -3.7658329e-07 -1.0813509e-06 -0.0065540171 0 20211200 -0.0065540181 -0.0065540181 3.0429361e-07 2.3429879e-06 -3.6941062e-07 -1.0606965e-06 -0.0065540181 0 20211300 -0.006554019 -0.006554019 2.9880156e-07 2.2994774e-06 -3.6243614e-07 -1.0406365e-06 -0.006554019 0 20211400 -0.0065540199 -0.0065540199 2.9344037e-07 2.2571237e-06 -3.5565322e-07 -1.0211494e-06 -0.0065540199 0 20211500 -0.0065540208 -0.0065540208 2.8820699e-07 2.2158907e-06 -3.4905542e-07 -1.0022143e-06 -0.0065540208 0 20211600 -0.0065540217 -0.0065540217 2.8309838e-07 2.1757432e-06 -3.4263661e-07 -9.8381142e-07 -0.0065540217 0 20211700 -0.0065540226 -0.0065540226 2.7811155e-07 2.1366474e-06 -3.3639087e-07 -9.6592182e-07 -0.0065540226 0 20211800 -0.0065540235 -0.0065540235 2.732436e-07 2.0985706e-06 -3.303125e-07 -9.4852726e-07 -0.0065540235 0 20211900 -0.0065540243 -0.0065540243 2.6849162e-07 2.0614812e-06 -3.24396e-07 -9.3161031e-07 -0.0065540243 0 20212000 -0.0065540251 -0.0065540251 2.6385278e-07 2.0253488e-06 -3.1863613e-07 -9.1515429e-07 -0.0065540251 0 20212100 -0.0065540259 -0.0065540259 2.5932429e-07 1.9901439e-06 -3.1302778e-07 -8.9914321e-07 -0.0065540259 0 20212200 -0.0065540268 -0.0065540268 2.549034e-07 1.955838e-06 -3.0756609e-07 -8.835617e-07 -0.0065540268 0 20212300 -0.0065540275 -0.0065540275 2.5058745e-07 1.9224037e-06 -3.0224631e-07 -8.6839503e-07 -0.0065540275 0 20212400 -0.0065540283 -0.0065540283 2.4637379e-07 1.8898144e-06 -2.9706394e-07 -8.5362911e-07 -0.0065540283 0 20212500 -0.0065540291 -0.0065540291 2.4225983e-07 1.8580445e-06 -2.9201461e-07 -8.3925037e-07 -0.0065540291 0 20212600 -0.0065540298 -0.0065540298 2.3824307e-07 1.8270691e-06 -2.8709409e-07 -8.252458e-07 -0.0065540298 0 20212700 -0.0065540306 -0.0065540306 2.3432101e-07 1.7968643e-06 -2.8229834e-07 -8.1160291e-07 -0.0065540306 0 20212800 -0.0065540313 -0.0065540313 2.3049125e-07 1.7674069e-06 -2.7762344e-07 -7.9830973e-07 -0.0065540313 0 20212900 -0.006554032 -0.006554032 2.2675142e-07 1.7386746e-06 -2.7306562e-07 -7.8535471e-07 -0.006554032 0 20213000 -0.0065540328 -0.0065540328 2.230992e-07 1.7106457e-06 -2.6862126e-07 -7.727268e-07 -0.0065540328 0 20213100 -0.0065540335 -0.0065540335 2.1953234e-07 1.6832992e-06 -2.6428683e-07 -7.6041534e-07 -0.0065540335 0 20213200 -0.0065540342 -0.0065540342 2.1604863e-07 1.6566149e-06 -2.6005895e-07 -7.4841011e-07 -0.0065540342 0 20213300 -0.0065540348 -0.0065540348 2.126459e-07 1.6305734e-06 -2.559344e-07 -7.3670128e-07 -0.0065540348 0 20213400 -0.0065540355 -0.0065540355 2.0932207e-07 1.6051556e-06 -2.5190998e-07 -7.2527937e-07 -0.0065540355 0 20213500 -0.0065540362 -0.0065540362 2.0607507e-07 1.5803432e-06 -2.4798268e-07 -7.141353e-07 -0.0065540362 0 20213600 -0.0065540368 -0.0065540368 2.0290291e-07 1.5561186e-06 -2.4414956e-07 -7.0326029e-07 -0.0065540368 0 20213700 -0.0065540375 -0.0065540375 1.9980364e-07 1.5324646e-06 -2.404078e-07 -6.9264592e-07 -0.0065540375 0 20213800 -0.0065540381 -0.0065540381 1.9677533e-07 1.5093647e-06 -2.3675466e-07 -6.8228407e-07 -0.0065540381 0 20213900 -0.0065540387 -0.0065540387 1.9381616e-07 1.4868029e-06 -2.331875e-07 -6.7216693e-07 -0.0065540387 0 20214000 -0.0065540394 -0.0065540394 1.909243e-07 1.4647636e-06 -2.2970377e-07 -6.6228695e-07 -0.0065540394 0 20214100 -0.00655404 -0.00655404 1.8809797e-07 1.4432319e-06 -2.2630103e-07 -6.5263692e-07 -0.00655404 0 20214200 -0.0065540406 -0.0065540406 1.853355e-07 1.4221932e-06 -2.2297688e-07 -6.432098e-07 -0.0065540406 0 20214300 -0.0065540412 -0.0065540412 1.8263517e-07 1.4016334e-06 -2.1972903e-07 -6.3399889e-07 -0.0065540412 0 20214400 -0.0065540418 -0.0065540418 1.7999539e-07 1.3815391e-06 -2.1655525e-07 -6.2499769e-07 -0.0065540418 0 20214500 -0.0065540424 -0.0065540424 1.7741454e-07 1.361897e-06 -2.1345343e-07 -6.1619993e-07 -0.0065540424 0 20214600 -0.0065540429 -0.0065540429 1.748911e-07 1.3426943e-06 -2.1042146e-07 -6.0759957e-07 -0.0065540429 0 20214700 -0.0065540435 -0.0065540435 1.7242356e-07 1.3239188e-06 -2.0745735e-07 -5.991908e-07 -0.0065540435 0 20214765 -0.0065540439 -0.0065540439 1.7084894e-07 1.3119381e-06 -2.0556614e-07 -5.9382517e-07 -0.0065540439 0 Loop time of 43.9002 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655383887551 -0.00655404386115 -0.00655404386676 Force two-norm initial, final = 2.47388e-05 2.36844e-06 Force max component initial, final = 2.07156e-05 5.85337e-07 Final line search alpha, max atom move = 1 5.85337e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.964 | 39.964 | 39.964 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82498 | 0.82498 | 0.82498 | 0.0 | 1.88 Output | 0.0034366 | 0.0034366 | 0.0034366 | 0.0 | 0.01 Modify | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.07 Other | | 3.076 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20214765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20214765 -0.0065531906 -0.0065531906 0.0012184537 -0.00046569896 0.00066651528 0.0034545448 -0.0065531906 0 20214800 -0.0065531915 -0.0065531915 8.5352055e-06 -0.00013064767 1.1371564e-06 0.00015511613 -0.0065531915 0 20214900 -0.0065531928 -0.0065531928 4.6348936e-07 3.2649631e-06 -4.0447014e-07 -1.4700249e-06 -0.0065531928 0 20215000 -0.006553194 -0.006553194 4.5387363e-07 3.3955245e-06 -5.4306972e-07 -1.4908339e-06 -0.006553194 0 20215100 -0.0065531952 -0.0065531952 4.4444072e-07 3.3187595e-06 -5.3074708e-07 -1.4546903e-06 -0.0065531952 0 20215200 -0.0065531964 -0.0065531964 4.352209e-07 3.2438084e-06 -5.1832992e-07 -1.4198158e-06 -0.0065531964 0 20215300 -0.0065531975 -0.0065531975 4.2621205e-07 3.1711055e-06 -5.0630974e-07 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-3.4247352e-07 -0.0065532498 0 20224400 -0.0065532501 -0.0065532501 1.0176348e-07 7.6412785e-07 -1.1978844e-07 -3.3904898e-07 -0.0065532501 0 20224500 -0.0065532505 -0.0065532505 1.0071065e-07 7.5637652e-07 -1.1856124e-07 -3.3568334e-07 -0.0065532505 0 20224600 -0.0065532508 -0.0065532508 9.9677732e-08 7.4876425e-07 -1.1735591e-07 -3.3237514e-07 -0.0065532508 0 20224700 -0.0065532511 -0.0065532511 9.866423e-08 7.4128759e-07 -1.1617192e-07 -3.2912298e-07 -0.0065532511 0 20224765 -0.0065532513 -0.0065532513 9.8015614e-08 7.3649891e-07 -1.1541354e-07 -3.2703852e-07 -0.0065532513 0 Loop time of 43.7732 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655319058637 -0.00655325130967 -0.00655325131288 Force two-norm initial, final = 1.00452e-05 1.78981e-06 Force max component initial, final = 9.12981e-06 4.08037e-07 Final line search alpha, max atom move = 1 4.08037e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.326 | 39.326 | 39.326 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2399 | 1.2399 | 1.2399 | 0.0 | 2.83 Output | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.05 Modify | 0.059925 | 0.059925 | 0.059925 | 0.0 | 0.14 Other | | 3.124 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20224765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20224765 -0.0065532399 -0.0065532399 2.0602939e-05 -8.9287211e-05 3.7940764e-05 0.00011315526 -0.0065532399 0 20224800 -0.00655324 -0.00655324 2.5736955e-07 -1.006767e-05 5.0155622e-06 5.8242168e-06 -0.00655324 0 20224900 -0.0065532404 -0.0065532404 1.202651e-07 8.4625733e-07 -1.1441473e-07 -3.7104731e-07 -0.0065532404 0 20225000 -0.0065532407 -0.0065532407 1.1863632e-07 8.5837005e-07 -1.3419552e-07 -3.6826559e-07 -0.0065532407 0 20225100 -0.006553241 -0.006553241 1.1702858e-07 8.4741584e-07 -1.3253398e-07 -3.6379611e-07 -0.006553241 0 20225200 -0.0065532413 -0.0065532413 1.154588e-07 8.3664885e-07 -1.308468e-07 -3.5942566e-07 -0.0065532413 0 20225300 -0.0065532416 -0.0065532416 1.1392594e-07 8.2612479e-07 -1.2919741e-07 -3.5514957e-07 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-0.0065532623 -0.0065532623 5.0925331e-08 3.7479468e-07 -5.8053715e-08 -1.6396498e-07 -0.0065532623 0 20234500 -0.0065532625 -0.0065532625 5.0622826e-08 3.7248041e-07 -5.7685546e-08 -1.6292639e-07 -0.0065532625 0 20234600 -0.0065532626 -0.0065532626 5.0323958e-08 3.7019225e-07 -5.7321497e-08 -1.6189888e-07 -0.0065532626 0 20234700 -0.0065532628 -0.0065532628 5.0028673e-08 3.6792974e-07 -5.6961488e-08 -1.6088224e-07 -0.0065532628 0 20234765 -0.0065532629 -0.0065532629 4.9838617e-08 3.6647265e-07 -5.6729625e-08 -1.6022718e-07 -0.0065532629 0 Loop time of 44.0362 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655323991343 -0.00655326288342 -0.00655326288501 Force two-norm initial, final = 1.86395e-06 1.2609e-06 Force max component initial, final = 4.013e-07 2.57488e-07 Final line search alpha, max atom move = 1 2.57488e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.751 | 39.751 | 39.751 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0705 | 1.0705 | 1.0705 | 0.0 | 2.43 Output | 0.023954 | 0.023954 | 0.023954 | 0.0 | 0.05 Modify | 0.031497 | 0.031497 | 0.031497 | 0.0 | 0.07 Other | | 3.16 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20234765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20234765 -0.0065538359 -0.0065538359 -0.00080357066 0.00066889603 -0.00055889177 -0.0025207163 -0.0065538359 0 20234800 -0.0065538363 -0.0065538363 -5.5629938e-06 0.00012592642 -2.3565305e-05 -0.00011905009 -0.0065538363 0 20234900 -0.0065538365 -0.0065538365 -2.4827375e-07 -1.000984e-06 -1.6095727e-08 2.7225845e-07 -0.0065538365 0 20235000 -0.0065538368 -0.0065538368 -2.4000613e-07 -1.188322e-06 1.6284312e-07 3.0546052e-07 -0.0065538368 0 20235100 -0.006553837 -0.006553837 -2.3190701e-07 -1.14961e-06 1.5810484e-07 2.9578412e-07 -0.006553837 0 20235200 -0.0065538372 -0.0065538372 -2.2408999e-07 -1.1115406e-06 1.5293726e-07 2.863334e-07 -0.0065538372 0 20235300 -0.0065538375 -0.0065538375 -2.1654461e-07 -1.0746571e-06 1.4791966e-07 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-2.4304156e-08 -0.0065538466 0 20244400 -0.0065538466 -0.0065538466 -1.7320893e-09 2.4418898e-08 -4.6928282e-09 -2.4922338e-08 -0.0065538466 0 20244500 -0.0065538467 -0.0065538467 -1.2977568e-09 2.6621696e-08 -4.9948362e-09 -2.552013e-08 -0.0065538467 0 20244600 -0.0065538468 -0.0065538468 -8.7568358e-10 2.8758536e-08 -5.2874831e-09 -2.6098103e-08 -0.0065538468 0 20244700 -0.0065538468 -0.0065538468 -4.6553785e-10 3.0831324e-08 -5.5710937e-09 -2.6656844e-08 -0.0065538468 0 20244765 -0.0065538469 -0.0065538469 -2.0517898e-10 3.214515e-08 -5.7507099e-09 -2.7009977e-08 -0.0065538469 0 Loop time of 43.9697 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655383588563 -0.0065538468669 -0.00655384686751 Force two-norm initial, final = 7.23666e-06 7.82059e-07 Force max component initial, final = 6.66249e-06 1.55699e-07 Final line search alpha, max atom move = 1 1.55699e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.488 | 39.488 | 39.488 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0204 | 1.0204 | 1.0204 | 0.0 | 2.32 Output | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.05 Modify | 0.051722 | 0.051722 | 0.051722 | 0.0 | 0.12 Other | | 3.386 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20244765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20244765 -0.0065549657 -0.0065549657 -0.0015717876 0.0013904723 -0.0011301653 -0.0049756699 -0.0065549657 0 20244800 -0.0065549672 -0.0065549672 -1.1014084e-05 0.00025590814 -5.2288965e-05 -0.00023666143 -0.0065549672 0 20244900 -0.006554968 -0.006554968 -6.3547206e-07 -2.4743542e-06 -2.1254082e-08 5.8919211e-07 -0.006554968 0 20245000 -0.0065549688 -0.0065549688 -6.1613999e-07 -2.8659899e-06 3.5285664e-07 6.6471335e-07 -0.0065549688 0 20245100 -0.0065549695 -0.0065549695 -5.9725031e-07 -2.7897225e-06 3.4517859e-07 6.5279295e-07 -0.0065549695 0 20245200 -0.0065549701 -0.0065549701 -5.7904689e-07 -2.7144996e-06 3.3650246e-07 6.4085647e-07 -0.0065549701 0 20245300 -0.0065549708 -0.0065549708 -5.6150157e-07 -2.6414612e-06 3.28032e-07 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-0.0065549849 0 20254400 -0.006554985 -0.006554985 -5.8590102e-08 -2.9622554e-07 3.7232276e-08 8.3222961e-08 -0.006554985 0 20254500 -0.006554985 -0.006554985 -5.7406551e-08 -2.9013455e-07 3.6450289e-08 8.1464608e-08 -0.006554985 0 20254600 -0.006554985 -0.006554985 -5.6251034e-08 -2.8418658e-07 3.5686841e-08 7.974664e-08 -0.006554985 0 20254700 -0.0065549851 -0.0065549851 -5.5122774e-08 -2.783778e-07 3.4941454e-08 7.8068025e-08 -0.0065549851 0 20254765 -0.0065549851 -0.0065549851 -5.4403664e-08 -2.7467496e-07 3.4466407e-08 7.6997561e-08 -0.0065549851 0 Loop time of 43.9873 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065549657408 -0.00655498507884 -0.00655498507914 Force two-norm initial, final = 1.42728e-05 5.47866e-07 Force max component initial, final = 1.31505e-05 8.68181e-08 Final line search alpha, max atom move = 1 8.68181e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.685 | 39.685 | 39.685 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.102 | 1.102 | 1.102 | 0.0 | 2.51 Output | 0.0035565 | 0.0035565 | 0.0035565 | 0.0 | 0.01 Modify | 0.031283 | 0.031283 | 0.031283 | 0.0 | 0.07 Other | | 3.165 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20254765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20254765 -0.0065567118 -0.0065567118 -0.0024275457 0.0020078549 -0.0020587718 -0.0072317203 -0.0065567118 0 20254800 -0.006556715 -0.006556715 -1.6956364e-05 0.00039424817 -0.00010835549 -0.00033676178 -0.006556715 0 20254900 -0.0065567169 -0.0065567169 -1.0158674e-06 -3.4305441e-06 -2.3598633e-07 6.189283e-07 -0.0065567169 0 20255000 -0.0065567186 -0.0065567186 -9.8533215e-07 -4.0889843e-06 3.9274388e-07 7.4024401e-07 -0.0065567186 0 20255100 -0.0065567203 -0.0065567203 -9.5550084e-07 -3.9885188e-06 3.8637989e-07 7.3563642e-07 -0.0065567203 0 20255200 -0.0065567218 -0.0065567218 -9.2679588e-07 -3.8889216e-06 3.7816855e-07 7.3036546e-07 -0.0065567218 0 20255300 -0.0065567233 -0.0065567233 -8.9916842e-07 -3.7920889e-06 3.70088e-07 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1.5725445e-07 -0.0065567585 0 20264400 -0.0065567586 -0.0065567586 -1.1766807e-07 -5.6543348e-07 5.7676772e-08 1.5475251e-07 -0.0065567586 0 20264500 -0.0065567587 -0.0065567587 -1.1576435e-07 -5.5631599e-07 5.6720002e-08 1.5230294e-07 -0.0065567587 0 20264600 -0.0065567588 -0.0065567588 -1.1390326e-07 -5.4739878e-07 5.5784472e-08 1.4990454e-07 -0.0065567588 0 20264700 -0.0065567588 -0.0065567588 -1.1208363e-07 -5.3867664e-07 5.4869632e-08 1.4755612e-07 -0.0065567588 0 20264765 -0.0065567589 -0.0065567589 -1.1092258e-07 -5.3310949e-07 5.4285831e-08 1.4605591e-07 -0.0065567589 0 Loop time of 43.967 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655671179515 -0.00655675888103 -0.0065567588818 Force two-norm initial, final = 2.10305e-05 8.75415e-07 Force max component initial, final = 1.9111e-05 2.1416e-07 Final line search alpha, max atom move = 1 2.1416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3119 | 1.3119 | 1.3119 | 0.0 | 2.98 Output | 0.0034285 | 0.0034285 | 0.0034285 | 0.0 | 0.01 Modify | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.26 Other | | 3.036 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20264765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20264765 -0.0065587794 -0.0065587794 -0.0028102086 0.0027004872 -0.0022128626 -0.0089182503 -0.0065587794 0 20264800 -0.0065587844 -0.0065587844 -1.976218e-05 0.00049022748 -0.00011982564 -0.00042968839 -0.0065587844 0 20264900 -0.0065587875 -0.0065587875 -1.3050315e-06 -3.7753844e-06 -5.1517418e-07 3.7546402e-07 -0.0065587875 0 20265000 -0.0065587905 -0.0065587905 -1.2658582e-06 -4.5985465e-06 2.4663358e-07 5.5433835e-07 -0.0065587905 0 20265100 -0.0065587933 -0.0065587933 -1.2277355e-06 -4.4914396e-06 2.4541201e-07 5.6282117e-07 -0.0065587933 0 20265200 -0.0065587959 -0.0065587959 -1.1910899e-06 -4.3848663e-06 2.4175361e-07 5.6984311e-07 -0.0065587959 0 20265300 -0.0065587985 -0.0065587985 -1.1558549e-06 -4.2811515e-06 2.3805144e-07 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-0.0065588658 0 20274400 -0.006558866 -0.006558866 -1.6999956e-07 -7.3029009e-07 4.4656162e-08 1.7563523e-07 -0.006558866 0 20274500 -0.0065588662 -0.0065588662 -1.6754963e-07 -7.1969724e-07 4.3958274e-08 1.7309007e-07 -0.0065588662 0 20274600 -0.0065588664 -0.0065588664 -1.6515249e-07 -7.0932814e-07 4.3275452e-08 1.7059521e-07 -0.0065588664 0 20274700 -0.0065588666 -0.0065588666 -1.6280677e-07 -6.9917718e-07 4.2607308e-08 1.6814956e-07 -0.0065588666 0 20274765 -0.0065588667 -0.0065588667 -1.6130895e-07 -6.926934e-07 4.218073e-08 1.6658581e-07 -0.0065588667 0 Loop time of 43.5684 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655877936115 -0.0065588667139 -0.0065588667159 Force two-norm initial, final = 2.59344e-05 1.41305e-06 Force max component initial, final = 2.35638e-05 3.58884e-07 Final line search alpha, max atom move = 1 3.58884e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.12 | 39.12 | 39.12 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99466 | 0.99466 | 0.99466 | 0.0 | 2.28 Output | 0.0033054 | 0.0033054 | 0.0033054 | 0.0 | 0.01 Modify | 0.030895 | 0.030895 | 0.030895 | 0.0 | 0.07 Other | | 3.42 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20274765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20274765 -0.006561065 -0.006561065 -0.003015692 0.0036291682 -0.0026388457 -0.010037398 -0.006561065 0 20274800 -0.0065610719 -0.0065610719 -2.1233971e-05 0.00060948643 -0.00017703754 -0.0004961508 -0.0065610719 0 20274900 -0.0065610762 -0.0065610762 -1.4723714e-06 -3.2759313e-06 -1.1110577e-06 -3.0125135e-08 -0.0065610762 0 20275000 -0.0065610803 -0.0065610803 -1.4283517e-06 -4.3742936e-06 -1.0921764e-07 1.984562e-07 -0.0065610803 0 20275100 -0.0065610842 -0.0065610842 -1.3855243e-06 -4.2770047e-06 -1.0095699e-07 2.2138888e-07 -0.0065610842 0 20275200 -0.0065610879 -0.0065610879 -1.3443894e-06 -4.1792454e-06 -9.6073544e-08 2.4215087e-07 -0.0065610879 0 20275300 -0.0065610915 -0.0065610915 -1.3048692e-06 -4.0840512e-06 -9.1486289e-08 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0 20284300 -0.0065611958 -0.0065611958 -2.1279819e-07 -7.7284959e-07 -1.2783926e-08 1.4723894e-07 -0.0065611958 0 20284400 -0.0065611962 -0.0065611962 -2.0997747e-07 -7.6232383e-07 -1.2689799e-08 1.4508122e-07 -0.0065611962 0 20284500 -0.0065611966 -0.0065611966 -2.0721593e-07 -7.5201496e-07 -1.2597189e-08 1.4296437e-07 -0.0065611966 0 20284600 -0.006561197 -0.006561197 -2.0451198e-07 -7.419176e-07 -1.2506036e-08 1.4088769e-07 -0.006561197 0 20284700 -0.0065611974 -0.0065611974 -2.0186413e-07 -7.3202654e-07 -1.2416296e-08 1.3885046e-07 -0.0065611974 0 20284765 -0.0065611976 -0.0065611976 -2.0017238e-07 -7.2570556e-07 -1.2358686e-08 1.375471e-07 -0.0065611976 0 Loop time of 43.6907 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656106497532 -0.00656119759887 -0.00656119760269 Force two-norm initial, final = 2.98003e-05 1.95371e-06 Force max component initial, final = 2.65154e-05 4.86846e-07 Final line search alpha, max atom move = 1 4.86846e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0953 | 1.0953 | 1.0953 | 0.0 | 2.51 Output | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 0.01 Modify | 0.071697 | 0.071697 | 0.071697 | 0.0 | 0.16 Other | | 3.471 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20284765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20284765 -0.0065636342 -0.0065636342 -0.0033159744 0.0036763743 -0.0030864579 -0.01053784 -0.0065636342 0 20284800 -0.0065636419 -0.0065636419 -2.3133599e-05 0.00065144808 -0.0002046337 -0.00051621517 -0.0065636419 0 20284900 -0.0065636471 -0.0065636471 -1.5001264e-06 -2.2790277e-06 -1.7640321e-06 -4.5731937e-07 -0.0065636471 0 20285000 -0.0065636521 -0.0065636521 -1.4553372e-06 -3.5074776e-06 -6.6139815e-07 -1.9713583e-07 -0.0065636521 0 20285100 -0.0065636568 -0.0065636568 -1.4119147e-06 -3.4321826e-06 -6.4076728e-07 -1.6279414e-07 -0.0065636568 0 20285200 -0.0065636613 -0.0065636613 -1.3702394e-06 -3.3555659e-06 -6.2406764e-07 -1.3108463e-07 -0.0065636613 0 20285300 -0.0065636657 -0.0065636657 -1.3302295e-06 -3.2809567e-06 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final = 2.78312e-05 5.90091e-07 Final line search alpha, max atom move = 1 5.90091e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.307 | 39.307 | 39.307 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1427 | 1.1427 | 1.1427 | 0.0 | 2.60 Output | 0.023773 | 0.023773 | 0.023773 | 0.0 | 0.05 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.25 Other | | 3.447 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20294765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20294765 -0.0065661339 -0.0065661339 -0.0031202494 0.00416556 -0.00359044 -0.0099358681 -0.0065661339 0 20294800 -0.0065661416 -0.0065661416 -2.1622619e-05 0.00070861455 -0.00028193216 -0.00049155025 -0.0065661416 0 20294900 -0.0065661468 -0.0065661468 -1.323538e-06 -6.2231398e-07 -2.6238806e-06 -7.2441957e-07 -0.0065661468 0 20295000 -0.0065661517 -0.0065661517 -1.2847645e-06 -2.0714785e-06 -1.3234305e-06 -4.5938457e-07 -0.0065661517 0 20295100 -0.0065661565 -0.0065661565 -1.2472082e-06 -2.0290997e-06 -1.2890945e-06 -4.2343061e-07 -0.0065661565 0 20295200 -0.0065661611 -0.0065661611 -1.2111778e-06 -1.9840787e-06 -1.259463e-06 -3.8999173e-07 -0.0065661611 0 20295300 -0.0065661655 -0.0065661655 -1.1766009e-06 -1.9402795e-06 -1.2307141e-06 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Force max component initial, final = 2.62349e-05 6.46754e-07 Final line search alpha, max atom move = 1 6.46754e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.152 | 41.152 | 41.152 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0394 | 1.0394 | 1.0394 | 0.0 | 2.26 Output | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.04 Modify | 0.047425 | 0.047425 | 0.047425 | 0.0 | 0.10 Other | | 3.794 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20304765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20304765 -0.0065682363 -0.0065682363 -0.0025205608 0.0040639734 -0.0035779612 -0.0080476946 -0.0065682363 0 20304800 -0.0065682422 -0.0065682422 -1.7363559e-05 0.00066623108 -0.00031549239 -0.00040282936 -0.0065682422 0 20304900 -0.0065682463 -0.0065682463 -9.7069287e-07 9.0501771e-07 -3.1305029e-06 -6.8659341e-07 -0.0065682463 0 20305000 -0.0065682502 -0.0065682502 -9.4371252e-07 -5.4897443e-07 -1.8252636e-06 -4.5689952e-07 -0.0065682502 0 20305100 -0.0065682539 -0.0065682539 -9.1770199e-07 -5.3980543e-07 -1.7820848e-06 -4.3121572e-07 -0.0065682539 0 20305200 -0.0065682576 -0.0065682576 -8.9274058e-07 -5.2721089e-07 -1.743695e-06 -4.0731584e-07 -0.0065682576 0 20305300 -0.0065682611 -0.0065682611 -8.687781e-07 -5.1502026e-07 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-0.00656840404291 -0.00656840405089 Force two-norm initial, final = 2.64024e-05 2.82577e-06 Force max component initial, final = 2.12445e-05 6.37016e-07 Final line search alpha, max atom move = 1 6.37016e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.028 | 40.028 | 40.028 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.991 | 0.991 | 0.991 | 0.0 | 2.24 Output | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.04 Modify | 0.030932 | 0.030932 | 0.030932 | 0.0 | 0.07 Other | | 3.257 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20314765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20314765 -0.0065695155 -0.0065695155 -0.0014220229 0.003936218 -0.0035420335 -0.0046602533 -0.0065695155 0 20314800 -0.0065695189 -0.0065695189 -9.8606545e-06 0.00058533122 -0.00037493432 -0.00023997886 -0.0065695189 0 20314900 -0.006569521 -0.006569521 -5.2667076e-07 1.808974e-06 -3.0199684e-06 -3.6901788e-07 -0.006569521 0 20315000 -0.0065695231 -0.0065695231 -5.1439164e-07 4.0440587e-07 -1.7287611e-06 -2.1881969e-07 -0.0065695231 0 20315100 -0.0065695252 -0.0065695252 -5.0266772e-07 3.9282617e-07 -1.690169e-06 -2.1066037e-07 -0.0065695252 0 20315200 -0.0065695272 -0.0065695272 -4.9138237e-07 3.8512296e-07 -1.6560679e-06 -2.0320217e-07 -0.0065695272 0 20315300 -0.0065695291 -0.0065695291 -4.8051502e-07 3.7758366e-07 -1.6228677e-06 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5.41433e-07 Final line search alpha, max atom move = 1 5.41433e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.82 | 39.82 | 39.82 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0514 | 1.0514 | 1.0514 | 0.0 | 2.39 Output | 0.023629 | 0.023629 | 0.023629 | 0.0 | 0.05 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.35 Other | | 3.012 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20324765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20324765 -0.0065695728 -0.0065695728 0.00012796169 0.0034765639 -0.0032721733 0.00017949443 -0.0065695728 0 20324800 -0.0065695744 -0.0065695744 4.6369254e-07 0.00043028306 -0.00042585874 -3.0332396e-06 -0.0065695744 0 20324900 -0.006569575 -0.006569575 -1.3798206e-07 1.3750908e-06 -1.6387919e-06 -1.5024507e-07 -0.006569575 0 20325000 -0.0065695757 -0.0065695757 -1.3684635e-07 1.8965454e-07 -4.8910679e-07 -1.1108681e-07 -0.0065695757 0 20325100 -0.0065695763 -0.0065695763 -1.359806e-07 1.8482423e-07 -4.8217621e-07 -1.1058982e-07 -0.0065695763 0 20325200 -0.006569577 -0.006569577 -1.3512674e-07 1.8325048e-07 -4.7841591e-07 -1.1021478e-07 -0.006569577 0 20325300 -0.0065695776 -0.0065695776 -1.342838e-07 1.8170934e-07 -4.747188e-07 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max component initial, final = 9.17489e-06 4.02867e-07 Final line search alpha, max atom move = 1 4.02867e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.965 | 39.965 | 39.965 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96667 | 0.96667 | 0.96667 | 0.0 | 2.19 Output | 0.023611 | 0.023611 | 0.023611 | 0.0 | 0.05 Modify | 0.010683 | 0.010683 | 0.010683 | 0.0 | 0.02 Other | | 3.227 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20334765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20334765 -0.0065681498 -0.0065681498 0.0019862576 0.0026724354 -0.0027736011 0.0060599387 -0.0065681498 0 20334800 -0.0065681527 -0.0065681527 1.2688806e-05 0.00020990871 -0.00045856101 0.00028671872 -0.0065681527 0 20334900 -0.006568154 -0.006568154 7.4996864e-08 -3.5400991e-07 1.3457475e-06 -7.6674701e-07 -0.006568154 0 20335000 -0.0065681553 -0.0065681553 7.5627745e-08 -1.1528063e-06 2.2119764e-06 -8.3228682e-07 -0.0065681553 0 20335100 -0.0065681566 -0.0065681566 7.5809457e-08 -1.1193621e-06 2.1478055e-06 -8.0101504e-07 -0.0065681566 0 20335200 -0.0065681577 -0.0065681577 7.5778427e-08 -1.0847208e-06 2.0833267e-06 -7.7127067e-07 -0.0065681577 0 20335300 -0.0065681589 -0.0065681589 7.555526e-08 -1.0512348e-06 2.0208274e-06 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alpha, max atom move = 1 2.87029e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.063 | 40.063 | 40.063 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84362 | 0.84362 | 0.84362 | 0.0 | 1.91 Output | 0.064308 | 0.064308 | 0.064308 | 0.0 | 0.15 Modify | 0.047328 | 0.047328 | 0.047328 | 0.0 | 0.11 Other | | 3.18 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20344765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20344765 -0.0065652609 -0.0065652609 0.0038843723 0.0015978113 -0.0021142398 0.012169545 -0.0065652609 0 20344800 -0.0065652692 -0.0065652692 2.52674e-05 -4.4394881e-05 -0.00046622571 0.00058642279 -0.0065652692 0 20344900 -0.0065652745 -0.0065652745 1.264761e-07 -2.319959e-06 5.5866444e-06 -2.887257e-06 -0.0065652745 0 20345000 -0.0065652795 -0.0065652795 1.3905136e-07 -2.6391039e-06 6.0566805e-06 -3.0004226e-06 -0.0065652795 0 20345100 -0.0065652843 -0.0065652843 1.5035287e-07 -2.556839e-06 5.882897e-06 -2.8749994e-06 -0.0065652843 0 20345200 -0.0065652887 -0.0065652887 1.6035343e-07 -2.4763781e-06 5.7134065e-06 -2.7559681e-06 -0.0065652887 0 20345300 -0.006565293 -0.006565293 1.691583e-07 -2.3989442e-06 5.549427e-06 -2.6430079e-06 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-0.0065653856 -0.0065653856 5.31952e-08 -2.5526812e-07 6.2870744e-07 -2.1385373e-07 -0.0065653856 0 20354500 -0.0065653858 -0.0065653858 5.2118941e-08 -2.5047959e-07 6.1683763e-07 -2.1000121e-07 -0.0065653858 0 20354600 -0.006565386 -0.006565386 5.1065308e-08 -2.458052e-07 6.052471e-07 -2.0624597e-07 -0.006565386 0 20354700 -0.0065653862 -0.0065653862 5.0033789e-08 -2.4124173e-07 5.9392805e-07 -2.0258496e-07 -0.0065653862 0 20354765 -0.0065653864 -0.0065653864 4.937494e-08 -2.3833344e-07 5.8671269e-07 -2.0025443e-07 -0.0065653864 0 Loop time of 44.0403 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656526089351 -0.00656538636121 -0.00656538636327 Force two-norm initial, final = 3.37184e-05 1.43649e-06 Force max component initial, final = 3.212e-05 2.43108e-07 Final line search alpha, max atom move = 1 2.43108e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.676 | 39.676 | 39.676 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87288 | 0.87288 | 0.87288 | 0.0 | 1.98 Output | 0.0031683 | 0.0031683 | 0.0031683 | 0.0 | 0.01 Modify | 0.092426 | 0.092426 | 0.092426 | 0.0 | 0.21 Other | | 3.395 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20354765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20354765 -0.0065612156 -0.0065612156 0.0055122614 0.00041314745 -0.0014088466 0.017532483 -0.0065612156 0 20354800 -0.0065612324 -0.0065612324 3.6435591e-05 -0.00028727319 -0.00044873751 0.00084531747 -0.0065612324 0 20354900 -0.006561244 -0.006561244 1.7399605e-07 -3.0595689e-06 1.0031079e-05 -6.4495223e-06 -0.006561244 0 20355000 -0.006561255 -0.006561255 2.0346171e-07 -2.9324873e-06 1.0068362e-05 -6.5254894e-06 -0.006561255 0 20355100 -0.0065612653 -0.0065612653 2.3045924e-07 -2.8314059e-06 9.7696286e-06 -6.246845e-06 -0.0065612653 0 20355200 -0.0065612751 -0.0065612751 2.5449071e-07 -2.7344041e-06 9.4808291e-06 -5.9829529e-06 -0.0065612751 0 20355300 -0.0065612844 -0.0065612844 2.7580133e-07 -2.64158e-06 9.2020397e-06 -5.7330557e-06 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-0.006561491 -0.006561491 1.2212732e-07 -2.9248824e-07 1.1559774e-06 -4.9710722e-07 -0.006561491 0 20364500 -0.0065614915 -0.0065614915 1.2025883e-07 -2.8766342e-07 1.1372154e-06 -4.8877546e-07 -0.0065614915 0 20364600 -0.006561492 -0.006561492 1.1842993e-07 -2.829525e-07 1.1188886e-06 -4.8064633e-07 -0.006561492 0 20364700 -0.0065614925 -0.0065614925 1.1663972e-07 -2.7835216e-07 1.1009849e-06 -4.7271354e-07 -0.0065614925 0 20364765 -0.0065614928 -0.0065614928 1.1549641e-07 -2.754197e-07 1.0895686e-06 -4.6765963e-07 -0.0065614928 0 Loop time of 44.1201 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656121558496 -0.00656149276496 -0.0065614927697 Force two-norm initial, final = 4.776e-05 2.17769e-06 Force max component initial, final = 4.62859e-05 5.39974e-07 Final line search alpha, max atom move = 1 5.39974e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.688 | 39.688 | 39.688 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1907 | 1.1907 | 1.1907 | 0.0 | 2.70 Output | 0.0031829 | 0.0031829 | 0.0031829 | 0.0 | 0.01 Modify | 0.067522 | 0.067522 | 0.067522 | 0.0 | 0.15 Other | | 3.171 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20364765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20364765 -0.0065564967 -0.0065564967 0.0066421815 -0.00068952444 -0.00077077302 0.021386842 -0.0065564967 0 20364800 -0.0065565219 -0.0065565219 4.4777058e-05 -0.00047906748 -0.00041243522 0.0010258339 -0.0065565219 0 20364900 -0.0065565398 -0.0065565398 3.7925812e-07 -1.860804e-06 1.3505806e-05 -1.0507228e-05 -0.0065565398 0 20365000 -0.0065565567 -0.0065565567 4.1857125e-07 -1.4256639e-06 1.3164175e-05 -1.0482797e-05 -0.0065565567 0 20365100 -0.0065565726 -0.0065565726 4.545045e-07 -1.3634288e-06 1.2760934e-05 -1.0033992e-05 -0.0065565726 0 20365200 -0.0065565877 -0.0065565877 4.8603039e-07 -1.3051436e-06 1.2372773e-05 -9.609538e-06 -0.0065565877 0 20365300 -0.006556602 -0.006556602 5.1353433e-07 -1.2500572e-06 1.1998766e-05 -9.208106e-06 -0.006556602 0 20365400 -0.0065566155 -0.0065566155 5.3737123e-07 -1.1979651e-06 1.1638333e-05 -8.8282538e-06 -0.0065566155 0 20365500 -0.0065566284 -0.0065566284 5.578671e-07 -1.1486783e-06 1.1290918e-05 -8.4686387e-06 -0.0065566284 0 20365600 -0.0065566405 -0.0065566405 5.7532136e-07 -1.1020209e-06 1.0955995e-05 -8.1280098e-06 -0.0065566405 0 20365700 -0.0065566521 -0.0065566521 5.90009e-07 -1.0578292e-06 1.0633058e-05 -7.8052014e-06 -0.0065566521 0 20365800 -0.0065566631 -0.0065566631 6.0218251e-07 -1.0159509e-06 1.0321625e-05 -7.4991266e-06 -0.0065566631 0 20365900 -0.0065566736 -0.0065566736 6.1207365e-07 -9.7624399e-07 1.0021237e-05 -7.2087721e-06 -0.0065566736 0 20366000 -0.0065566835 -0.0065566835 6.1989519e-07 -9.3857606e-07 9.7314538e-06 -6.9331921e-06 -0.0065566835 0 20366100 -0.006556693 -0.006556693 6.2584234e-07 -9.0282378e-07 9.451855e-06 -6.6715042e-06 -0.006556693 0 20366200 -0.006556702 -0.006556702 6.3009421e-07 -8.6887211e-07 9.1820391e-06 -6.4228843e-06 -0.006556702 0 20366300 -0.0065567106 -0.0065567106 6.3281507e-07 -8.366137e-07 8.9216217e-06 -6.1865628e-06 -0.0065567106 0 20366400 -0.0065567188 -0.0065567188 6.3415554e-07 -8.0594835e-07 8.6702354e-06 -5.9618205e-06 -0.0065567188 0 20366500 -0.0065567267 -0.0065567267 6.3425368e-07 -7.7678249e-07 8.4275286e-06 -5.7479851e-06 -0.0065567267 0 20366600 -0.0065567342 -0.0065567342 6.33236e-07 -7.4902872e-07 8.1931648e-06 -5.5444281e-06 -0.0065567342 0 20366700 -0.0065567413 -0.0065567413 6.3121836e-07 -7.2260537e-07 7.9668219e-06 -5.3505615e-06 -0.0065567413 0 20366800 -0.0065567482 -0.0065567482 6.2830688e-07 -6.9743606e-07 7.7481916e-06 -5.1658349e-06 -0.0065567482 0 20366900 -0.0065567548 -0.0065567548 6.2459861e-07 -6.7344938e-07 7.5369784e-06 -4.9897332e-06 -0.0065567548 0 20367000 -0.0065567611 -0.0065567611 6.201824e-07 -6.505785e-07 7.3328996e-06 -4.8217738e-06 -0.0065567611 0 20367100 -0.0065567671 -0.0065567671 6.1513943e-07 -6.2876087e-07 7.135684e-06 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-1.7523123e-06 -0.0065568889 0 20370800 -0.0065568908 -0.0065568908 3.3843101e-07 -2.2848502e-07 2.9582488e-06 -1.7144708e-06 -0.0065568908 0 20370900 -0.0065568927 -0.0065568927 3.3232325e-07 -2.2351923e-07 2.8983224e-06 -1.6778334e-06 -0.0065568927 0 20371000 -0.0065568945 -0.0065568945 3.2633973e-07 -2.1871048e-07 2.8400813e-06 -1.6423516e-06 -0.0065568945 0 20371100 -0.0065568964 -0.0065568964 3.2047942e-07 -2.1405252e-07 2.7834698e-06 -1.607979e-06 -0.0065568964 0 20371200 -0.0065568981 -0.0065568981 3.1474119e-07 -2.0953934e-07 2.7284344e-06 -1.5746715e-06 -0.0065568981 0 20371300 -0.0065568999 -0.0065568999 3.0912373e-07 -2.0516526e-07 2.6749236e-06 -1.5423872e-06 -0.0065568999 0 20371400 -0.0065569016 -0.0065569016 3.0362562e-07 -2.0092483e-07 2.6228876e-06 -1.5110859e-06 -0.0065569016 0 20371500 -0.0065569032 -0.0065569032 2.9824533e-07 -1.9681287e-07 2.5722783e-06 -1.4807295e-06 -0.0065569032 0 20371600 -0.0065569049 -0.0065569049 2.9298122e-07 -1.9282444e-07 2.5230497e-06 -1.4512816e-06 -0.0065569049 0 20371700 -0.0065569065 -0.0065569065 2.8783158e-07 -1.8895483e-07 2.4751571e-06 -1.4227076e-06 -0.0065569065 0 20371800 -0.006556908 -0.006556908 2.8279463e-07 -1.8519955e-07 2.4285576e-06 -1.3949741e-06 -0.006556908 0 20371900 -0.0065569096 -0.0065569096 2.7786853e-07 -1.8155429e-07 2.3832096e-06 -1.3680497e-06 -0.0065569096 0 20372000 -0.0065569111 -0.0065569111 2.7305139e-07 -1.7801496e-07 2.3390732e-06 -1.3419041e-06 -0.0065569111 0 20372100 -0.0065569126 -0.0065569126 2.6834129e-07 -1.7457764e-07 2.2961099e-06 -1.3165084e-06 -0.0065569126 0 20372200 -0.006556914 -0.006556914 2.6373625e-07 -1.7123858e-07 2.2542823e-06 -1.291835e-06 -0.006556914 0 20372300 -0.0065569155 -0.0065569155 2.592343e-07 -1.679942e-07 2.2135547e-06 -1.2678576e-06 -0.0065569155 0 20372400 -0.0065569169 -0.0065569169 2.5483345e-07 -1.648411e-07 2.1738924e-06 -1.244551e-06 -0.0065569169 0 20372500 -0.0065569183 -0.0065569183 2.5053169e-07 -1.6177595e-07 2.1352619e-06 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-1.0435443e-06 -0.0065569297 0 20373500 -0.0065569308 -0.0065569308 2.1252382e-07 -1.3533533e-07 1.7991357e-06 -1.0262289e-06 -0.0065569308 0 20373600 -0.006556932 -0.006556932 2.09181e-07 -1.3305752e-07 1.7699537e-06 -1.0093532e-06 -0.006556932 0 20373700 -0.0065569331 -0.0065569331 2.059139e-07 -1.3083762e-07 1.7414821e-06 -9.9290275e-07 -0.0065569331 0 20373800 -0.0065569342 -0.0065569342 2.0272072e-07 -1.2867372e-07 1.7136995e-06 -9.7686363e-07 -0.0065569342 0 20373900 -0.0065569353 -0.0065569353 1.9959969e-07 -1.26564e-07 1.6865855e-06 -9.6122243e-07 -0.0065569353 0 20374000 -0.0065569364 -0.0065569364 1.9654906e-07 -1.2450672e-07 1.6601202e-06 -9.4596631e-07 -0.0065569364 0 20374100 -0.0065569375 -0.0065569375 1.9356712e-07 -1.2250019e-07 1.6342844e-06 -9.3108289e-07 -0.0065569375 0 20374200 -0.0065569385 -0.0065569385 1.9065221e-07 -1.2054279e-07 1.6090597e-06 -9.1656027e-07 -0.0065569385 0 20374300 -0.0065569396 -0.0065569396 1.8780268e-07 -1.1863295e-07 1.584428e-06 -9.0238704e-07 -0.0065569396 0 20374400 -0.0065569406 -0.0065569406 1.8501691e-07 -1.167692e-07 1.5603722e-06 -8.8855222e-07 -0.0065569406 0 20374500 -0.0065569416 -0.0065569416 1.8229333e-07 -1.1495009e-07 1.5368753e-06 -8.7504519e-07 -0.0065569416 0 20374600 -0.0065569426 -0.0065569426 1.796304e-07 -1.1317423e-07 1.5139212e-06 -8.6185581e-07 -0.0065569426 0 20374700 -0.0065569435 -0.0065569435 1.770266e-07 -1.1144028e-07 1.4914943e-06 -8.4897428e-07 -0.0065569435 0 20374765 -0.0065569442 -0.0065569442 1.7536513e-07 -1.1033508e-07 1.4771923e-06 -8.4076187e-07 -0.0065569442 0 Loop time of 44.1405 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655649672193 -0.00655694416688 -0.00655694417649 Force two-norm initial, final = 5.82115e-05 3.0985e-06 Force max component initial, final = 5.64809e-05 7.98495e-07 Final line search alpha, max atom move = 1 7.98495e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.624 | 39.624 | 39.624 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92566 | 0.92566 | 0.92566 | 0.0 | 2.10 Output | 0.060212 | 0.060212 | 0.060212 | 0.0 | 0.14 Modify | 0.092133 | 0.092133 | 0.092133 | 0.0 | 0.21 Other | | 3.438 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20374765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20374765 -0.0065515869 -0.0065515869 0.0071975679 -0.0015595936 -0.0002695797 0.023421877 -0.0065515869 0 20374800 -0.0065516174 -0.0065516174 4.9598829e-05 -0.00060046267 -0.00036610867 0.0011153678 -0.0065516174 0 20374900 -0.0065516395 -0.0065516395 7.7438488e-07 8.073896e-07 1.5364743e-05 -1.3848978e-05 -0.0065516395 0 20375000 -0.0065516602 -0.0065516602 8.095767e-07 1.3849758e-06 1.4758409e-05 -1.3714655e-05 -0.0065516602 0 20375100 -0.0065516798 -0.0065516798 8.4128042e-07 1.3600582e-06 1.4297227e-05 -1.3133444e-05 -0.0065516798 0 20375200 -0.0065516984 -0.0065516984 8.680417e-07 1.3338576e-06 1.3854357e-05 -1.258409e-05 -0.0065516984 0 20375300 -0.006551716 -0.006551716 8.9032437e-07 1.3075827e-06 1.3428168e-05 -1.2064778e-05 -0.006551716 0 20375400 -0.0065517327 -0.0065517327 9.085542e-07 1.2813121e-06 1.3017946e-05 -1.1573596e-05 -0.0065517327 0 20375500 -0.0065517486 -0.0065517486 9.2312059e-07 1.2551133e-06 1.2623015e-05 -1.1108766e-05 -0.0065517486 0 20375600 -0.0065517637 -0.0065517637 9.3437965e-07 1.2290458e-06 1.2242729e-05 -1.0668636e-05 -0.0065517637 0 20375700 -0.006551778 -0.006551778 9.4265699e-07 1.203162e-06 1.1876476e-05 -1.0251667e-05 -0.006551778 0 20375800 -0.0065517917 -0.0065517917 9.4825025e-07 1.1775077e-06 1.152367e-05 -9.8564275e-06 -0.0065517917 0 20375900 -0.0065518047 -0.0065518047 9.5143138e-07 1.1521232e-06 1.1183755e-05 -9.4815836e-06 -0.0065518047 0 20376000 -0.0065518171 -0.0065518171 9.5244885e-07 1.127043e-06 1.0856197e-05 -9.1258932e-06 -0.0065518171 0 20376100 -0.0065518289 -0.0065518289 9.5152953e-07 1.1022971e-06 1.054049e-05 -8.7881982e-06 -0.0065518289 0 20376200 -0.0065518402 -0.0065518402 9.4888055e-07 1.0779113e-06 1.0236149e-05 -8.4674189e-06 -0.0065518402 0 20376300 -0.006551851 -0.006551851 9.4469093e-07 1.0539073e-06 9.9427135e-06 -8.1625481e-06 -0.006551851 0 20376400 -0.0065518613 -0.0065518613 9.3913302e-07 1.0303034e-06 9.6597412e-06 -7.8726455e-06 -0.0065518613 0 20376500 -0.0065518712 -0.0065518712 9.3236397e-07 1.0071146e-06 9.386811e-06 -7.5968337e-06 -0.0065518712 0 20376600 -0.0065518807 -0.0065518807 9.2452699e-07 9.8435324e-07 9.1235204e-06 -7.3342927e-06 -0.0065518807 0 20376700 -0.0065518897 -0.0065518897 9.1575242e-07 9.6202898e-07 8.8694849e-06 -7.0842566e-06 -0.0065518897 0 20376800 -0.0065518984 -0.0065518984 9.0615895e-07 9.4014929e-07 8.6243367e-06 -6.8460092e-06 -0.0065518984 0 20376900 -0.0065519068 -0.0065519068 8.9585444e-07 9.1871952e-07 8.3877245e-06 -6.6188807e-06 -0.0065519068 0 20377000 -0.0065519148 -0.0065519148 8.8493695e-07 8.9774323e-07 8.159312e-06 -6.4022444e-06 -0.0065519148 0 20377100 -0.0065519225 -0.0065519225 8.734955e-07 8.7722235e-07 7.9387778e-06 -6.1955137e-06 -0.0065519225 0 20377200 -0.00655193 -0.00655193 8.6161083e-07 8.5715735e-07 7.7258145e-06 -5.9981393e-06 -0.00655193 0 20377300 -0.0065519371 -0.0065519371 8.4935612e-07 8.3754741e-07 7.5201275e-06 -5.8096065e-06 -0.0065519371 0 20377400 -0.006551944 -0.006551944 8.367976e-07 8.183906e-07 7.3214352e-06 -5.629433e-06 -0.006551944 0 20377500 -0.0065519507 -0.0065519507 8.2399515e-07 7.9968395e-07 7.129468e-06 -5.4571665e-06 -0.0065519507 0 20377600 -0.0065519571 -0.0065519571 8.1100287e-07 7.8142367e-07 6.9439675e-06 -5.2923825e-06 -0.0065519571 0 20377700 -0.0065519633 -0.0065519633 7.9786951e-07 7.6360514e-07 6.7646865e-06 -5.1346831e-06 -0.0065519633 0 20377800 -0.0065519693 -0.0065519693 7.8463896e-07 7.462231e-07 6.591388e-06 -4.9836942e-06 -0.0065519693 0 20377900 -0.0065519751 -0.0065519751 7.7135066e-07 7.292717e-07 6.423845e-06 -4.8390647e-06 -0.0065519751 0 20378000 -0.0065519807 -0.0065519807 7.5804002e-07 7.1274463e-07 6.2618401e-06 -4.7004647e-06 -0.0065519807 0 20378100 -0.0065519861 -0.0065519861 7.4473869e-07 6.966351e-07 6.1051647e-06 -4.5675837e-06 -0.0065519861 0 20378200 -0.0065519913 -0.0065519913 7.3147495e-07 6.8093601e-07 5.953619e-06 -4.4401302e-06 -0.0065519913 0 20378300 -0.0065519964 -0.0065519964 7.1827397e-07 6.6563995e-07 5.8070114e-06 -4.3178294e-06 -0.0065519964 0 20378400 -0.0065520014 -0.0065520014 7.0515812e-07 6.5073929e-07 5.665158e-06 -4.200423e-06 -0.0065520014 0 20378500 -0.0065520062 -0.0065520062 6.9214716e-07 6.3622615e-07 5.5278828e-06 -4.0876674e-06 -0.0065520062 0 20378600 -0.0065520109 -0.0065520109 6.7925851e-07 6.2209256e-07 5.3950164e-06 -3.9793335e-06 -0.0065520109 0 20378700 -0.0065520154 -0.0065520154 6.6650746e-07 6.0833042e-07 5.2663969e-06 -3.8752049e-06 -0.0065520154 0 20378800 -0.0065520198 -0.0065520198 6.5390735e-07 5.9493155e-07 5.1418685e-06 -3.775078e-06 -0.0065520198 0 20378900 -0.0065520241 -0.0065520241 6.4146975e-07 5.8188774e-07 5.0212818e-06 -3.6787603e-06 -0.0065520241 0 20379000 -0.0065520283 -0.0065520283 6.292046e-07 5.6919075e-07 4.9044934e-06 -3.5860704e-06 -0.0065520283 0 20379100 -0.0065520323 -0.0065520323 6.171204e-07 5.5683234e-07 4.7913657e-06 -3.4968369e-06 -0.0065520323 0 20379200 -0.0065520363 -0.0065520363 6.0522432e-07 5.4480434e-07 4.6817665e-06 -3.4108978e-06 -0.0065520363 0 20379300 -0.0065520402 -0.0065520402 5.9352233e-07 5.3309859e-07 4.5755687e-06 -3.3281003e-06 -0.0065520402 0 20379400 -0.0065520439 -0.0065520439 5.820193e-07 5.2170702e-07 4.4726506e-06 -3.2482997e-06 -0.0065520439 0 20379500 -0.0065520476 -0.0065520476 5.7071912e-07 5.1062162e-07 4.372895e-06 -3.1713592e-06 -0.0065520476 0 20379600 -0.0065520512 -0.0065520512 5.5962481e-07 4.998345e-07 4.2761893e-06 -3.0971494e-06 -0.0065520512 0 20379700 -0.0065520547 -0.0065520547 5.4873856e-07 4.8933787e-07 4.1824254e-06 -3.0255476e-06 -0.0065520547 0 20379800 -0.0065520581 -0.0065520581 5.3806187e-07 4.7912403e-07 4.0914995e-06 -2.9564379e-06 -0.0065520581 0 20379900 -0.0065520615 -0.0065520615 5.2759558e-07 4.6918542e-07 4.0033116e-06 -2.8897103e-06 -0.0065520615 0 20380000 -0.0065520648 -0.0065520648 5.1733994e-07 4.5951463e-07 3.9177658e-06 -2.8252606e-06 -0.0065520648 0 20380100 -0.006552068 -0.006552068 5.0729469e-07 4.5010435e-07 3.8347698e-06 -2.7629901e-06 -0.006552068 0 20380200 -0.0065520711 -0.0065520711 4.9745913e-07 4.4094745e-07 3.7542348e-06 -2.7028048e-06 -0.0065520711 0 20380300 -0.0065520742 -0.0065520742 4.8783211e-07 4.3203692e-07 3.6760754e-06 -2.644616e-06 -0.0065520742 0 20380400 -0.0065520772 -0.0065520772 4.7841214e-07 4.2336588e-07 3.6002097e-06 -2.5883392e-06 -0.0065520772 0 20380500 -0.0065520801 -0.0065520801 4.6919739e-07 4.1492762e-07 3.5265587e-06 -2.5338941e-06 -0.0065520801 0 20380600 -0.006552083 -0.006552083 4.6018578e-07 4.067156e-07 3.4550464e-06 -2.4812046e-06 -0.006552083 0 20380700 -0.0065520858 -0.0065520858 4.5137493e-07 3.9872341e-07 3.3855996e-06 -2.4301983e-06 -0.0065520858 0 20380800 -0.0065520886 -0.0065520886 4.427623e-07 3.9094479e-07 3.3181482e-06 -2.3808061e-06 -0.0065520886 0 20380900 -0.0065520914 -0.0065520914 4.3434511e-07 3.8337362e-07 3.2526245e-06 -2.3329628e-06 -0.0065520914 0 20381000 -0.006552094 -0.006552094 4.2612047e-07 3.7600399e-07 3.1889632e-06 -2.2866058e-06 -0.006552094 0 20381100 -0.0065520967 -0.0065520967 4.1808531e-07 3.6883006e-07 3.1271017e-06 -2.2416759e-06 -0.0065520967 0 20381200 -0.0065520992 -0.0065520992 4.1023648e-07 3.6184621e-07 3.0669797e-06 -2.1981165e-06 -0.0065520992 0 20381300 -0.0065521018 -0.0065521018 4.0257071e-07 3.5504692e-07 3.008539e-06 -2.1558737e-06 -0.0065521018 0 20381400 -0.0065521042 -0.0065521042 3.9508467e-07 3.4842683e-07 2.9517235e-06 -2.1148964e-06 -0.0065521042 0 20381500 -0.0065521067 -0.0065521067 3.8777496e-07 3.4198073e-07 2.8964795e-06 -2.0751354e-06 -0.0065521067 0 20381600 -0.0065521091 -0.0065521091 3.8063815e-07 3.3570357e-07 2.8427551e-06 -2.0365442e-06 -0.0065521091 0 20381700 -0.0065521115 -0.0065521115 3.7367076e-07 3.2959041e-07 2.7905001e-06 -1.9990782e-06 -0.0065521115 0 20381800 -0.0065521138 -0.0065521138 3.6686928e-07 3.2363645e-07 2.7396664e-06 -1.962695e-06 -0.0065521138 0 20381900 -0.0065521161 -0.0065521161 3.6023021e-07 3.1783704e-07 2.6902075e-06 -1.9273539e-06 -0.0065521161 0 20382000 -0.0065521183 -0.0065521183 3.5375006e-07 3.1218766e-07 2.6420788e-06 -1.8930163e-06 -0.0065521183 0 20382100 -0.0065521205 -0.0065521205 3.4742533e-07 3.0668391e-07 2.5952371e-06 -1.859645e-06 -0.0065521205 0 20382200 -0.0065521227 -0.0065521227 3.4125251e-07 3.0132151e-07 2.5496408e-06 -1.8272048e-06 -0.0065521227 0 20382300 -0.0065521248 -0.0065521248 3.3522816e-07 2.9609634e-07 2.5052499e-06 -1.7956617e-06 -0.0065521248 0 20382400 -0.006552127 -0.006552127 3.2934886e-07 2.9100438e-07 2.4620257e-06 -1.7649835e-06 -0.006552127 0 20382500 -0.006552129 -0.006552129 3.2361119e-07 2.860417e-07 2.419931e-06 -1.7351391e-06 -0.006552129 0 20382600 -0.0065521311 -0.0065521311 3.1801179e-07 2.8120452e-07 2.3789298e-06 -1.706099e-06 -0.0065521311 0 20382700 -0.0065521331 -0.0065521331 3.1254735e-07 2.7648918e-07 2.3389876e-06 -1.6778348e-06 -0.0065521331 0 20382800 -0.0065521351 -0.0065521351 3.072146e-07 2.7189211e-07 2.300071e-06 -1.6503193e-06 -0.0065521351 0 20382900 -0.0065521371 -0.0065521371 3.020103e-07 2.6740984e-07 2.2621476e-06 -1.6235265e-06 -0.0065521371 0 20383000 -0.006552139 -0.006552139 2.9693128e-07 2.6303902e-07 2.2251864e-06 -1.5974316e-06 -0.006552139 0 20383100 -0.0065521409 -0.0065521409 2.9197443e-07 2.5877639e-07 2.1891574e-06 -1.5720105e-06 -0.0065521409 0 20383200 -0.0065521428 -0.0065521428 2.8713668e-07 2.5461881e-07 2.1540317e-06 -1.5472404e-06 -0.0065521428 0 20383300 -0.0065521446 -0.0065521446 2.82415e-07 2.5056322e-07 2.1197812e-06 -1.5230994e-06 -0.0065521446 0 20383400 -0.0065521464 -0.0065521464 2.7780648e-07 2.4660664e-07 2.0863791e-06 -1.4995664e-06 -0.0065521464 0 20383500 -0.0065521482 -0.0065521482 2.7330818e-07 2.4274621e-07 2.0537994e-06 -1.476621e-06 -0.0065521482 0 20383600 -0.00655215 -0.00655215 2.689173e-07 2.3897913e-07 2.0220168e-06 -1.454244e-06 -0.00655215 0 20383700 -0.0065521518 -0.0065521518 2.6463105e-07 2.3530271e-07 1.9910071e-06 -1.4324167e-06 -0.0065521518 0 20383800 -0.0065521535 -0.0065521535 2.6044672e-07 2.3171433e-07 1.960747e-06 -1.4111211e-06 -0.0065521535 0 20383900 -0.0065521552 -0.0065521552 2.5636166e-07 2.2821144e-07 1.9312137e-06 -1.3903402e-06 -0.0065521552 0 20384000 -0.0065521569 -0.0065521569 2.5237326e-07 2.247916e-07 1.9023854e-06 -1.3700573e-06 -0.0065521569 0 20384100 -0.0065521586 -0.0065521586 2.4847901e-07 2.2145242e-07 1.8742411e-06 -1.3502565e-06 -0.0065521586 0 20384200 -0.0065521602 -0.0065521602 2.4467642e-07 2.1819158e-07 1.8467603e-06 -1.3309226e-06 -0.0065521602 0 20384300 -0.0065521618 -0.0065521618 2.4096307e-07 2.1500685e-07 1.8199234e-06 -1.312041e-06 -0.0065521618 0 20384400 -0.0065521634 -0.0065521634 2.3733661e-07 2.1189605e-07 1.7937112e-06 -1.2935974e-06 -0.0065521634 0 20384500 -0.006552165 -0.006552165 2.3379473e-07 2.0885708e-07 1.7681055e-06 -1.2755784e-06 -0.006552165 0 20384600 -0.0065521666 -0.0065521666 2.303352e-07 2.0588792e-07 1.7430884e-06 -1.2579707e-06 -0.0065521666 0 20384700 -0.0065521681 -0.0065521681 2.2695583e-07 2.0298657e-07 1.7186427e-06 -1.2407618e-06 -0.0065521681 0 20384765 -0.0065521691 -0.0065521691 2.2480122e-07 2.0113616e-07 1.7030516e-06 -1.2297841e-06 -0.0065521691 0 Loop time of 44.0938 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655158694717 -0.00655216911344 -0.00655216912868 Force two-norm initial, final = 6.38917e-05 3.90447e-06 Force max component initial, final = 6.18815e-05 9.87758e-07 Final line search alpha, max atom move = 1 9.87758e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.983 | 39.983 | 39.983 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0481 | 1.0481 | 1.0481 | 0.0 | 2.38 Output | 0.0032208 | 0.0032208 | 0.0032208 | 0.0 | 0.01 Modify | 0.047296 | 0.047296 | 0.047296 | 0.0 | 0.11 Other | | 3.012 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20384765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20384765 -0.0065469758 -0.0065469758 0.0070569413 -0.0022716163 -0.00021756758 0.023660008 -0.0065469758 0 20384800 -0.0065470075 -0.0065470075 4.9825618e-05 -0.00064727125 -0.00033036773 0.0011271158 -0.0065470075 0 20384900 -0.0065470305 -0.0065470305 1.2684377e-06 3.8893906e-06 1.556962e-05 -1.5653697e-05 -0.0065470305 0 20385000 -0.0065470522 -0.0065470522 1.2868416e-06 4.4579011e-06 1.4852752e-05 -1.5450129e-05 -0.0065470522 0 20385100 -0.0065470728 -0.0065470728 1.3025214e-06 4.332434e-06 1.4386063e-05 -1.4810933e-05 -0.0065470728 0 20385200 -0.0065470923 -0.0065470923 1.3137918e-06 4.2095618e-06 1.3938405e-05 -1.4206592e-05 -0.0065470923 0 20385300 -0.0065471108 -0.0065471108 1.3211055e-06 4.0905536e-06 1.3507849e-05 -1.3635086e-05 -0.0065471108 0 20385400 -0.0065471285 -0.0065471285 1.3248764e-06 3.9753038e-06 1.309365e-05 -1.3094325e-05 -0.0065471285 0 20385500 -0.0065471452 -0.0065471452 1.3254818e-06 3.8637042e-06 1.2695105e-05 -1.2582364e-05 -0.0065471452 0 20385600 -0.0065471612 -0.0065471612 1.3232651e-06 3.7556483e-06 1.2311545e-05 -1.2097398e-05 -0.0065471612 0 20385700 -0.0065471764 -0.0065471764 1.3185389e-06 3.6510309e-06 1.1942331e-05 -1.1637745e-05 -0.0065471764 0 20385800 -0.0065471909 -0.0065471909 1.3115875e-06 3.5497491e-06 1.1586856e-05 -1.1201842e-05 -0.0065471909 0 20385900 -0.0065472048 -0.0065472048 1.3026696e-06 3.4517013e-06 1.1244542e-05 -1.0788234e-05 -0.0065472048 0 20386000 -0.006547218 -0.006547218 1.2920203e-06 3.3567885e-06 1.0914838e-05 -1.0395565e-05 -0.006547218 0 20386100 -0.0065472307 -0.0065472307 1.279853e-06 3.2649133e-06 1.0597218e-05 -1.0022572e-05 -0.0065472307 0 20386200 -0.0065472428 -0.0065472428 1.2663617e-06 3.1759808e-06 1.0291181e-05 -9.6680768e-06 -0.0065472428 0 20386300 -0.0065472544 -0.0065472544 1.2517221e-06 3.089898e-06 9.9962497e-06 -9.3309814e-06 -0.0065472544 0 20386400 -0.0065472656 -0.0065472656 1.2360937e-06 3.0065744e-06 9.7119677e-06 -9.0102612e-06 -0.0065472656 0 20386500 -0.0065472763 -0.0065472763 1.2196208e-06 2.9259217e-06 9.4379e-06 -8.7049595e-06 -0.0065472763 0 20386600 -0.0065472865 -0.0065472865 1.202434e-06 2.8478538e-06 9.173631e-06 -8.4141829e-06 -0.0065472865 0 20386700 -0.0065472964 -0.0065472964 1.1846514e-06 2.772287e-06 8.9187641e-06 -8.1370968e-06 -0.0065472964 0 20386800 -0.0065473059 -0.0065473059 1.1663797e-06 2.6991397e-06 8.6729202e-06 -7.8729208e-06 -0.0065473059 0 20386900 -0.006547315 -0.006547315 1.147715e-06 2.6283327e-06 8.4357375e-06 -7.6209252e-06 -0.006547315 0 20387000 -0.0065473239 -0.0065473239 1.1287439e-06 2.5597891e-06 8.2068699e-06 -7.3804273e-06 -0.0065473239 0 20387100 -0.0065473324 -0.0065473324 1.1095443e-06 2.4934342e-06 7.9859867e-06 -7.150788e-06 -0.0065473324 0 20387200 -0.0065473406 -0.0065473406 1.0901861e-06 2.4291954e-06 7.7727717e-06 -6.9314088e-06 -0.0065473406 0 20387300 -0.0065473485 -0.0065473485 1.070732e-06 2.3670024e-06 7.5669227e-06 -6.7217289e-06 -0.0065473485 0 20387400 -0.0065473561 -0.0065473561 1.0512381e-06 2.3067869e-06 7.3681503e-06 -6.5212228e-06 -0.0065473561 0 20387500 -0.0065473635 -0.0065473635 1.0317544e-06 2.2484829e-06 7.1761779e-06 -6.3293975e-06 -0.0065473635 0 20387600 -0.0065473707 -0.0065473707 1.0123254e-06 2.1920262e-06 6.9907407e-06 -6.1457906e-06 -0.0065473707 0 20387700 -0.0065473777 -0.0065473777 9.9299072e-07 2.1373549e-06 6.8115853e-06 -5.9699681e-06 -0.0065473777 0 20387800 -0.0065473844 -0.0065473844 9.7378523e-07 2.0844088e-06 6.6384691e-06 -5.8015223e-06 -0.0065473844 0 20387900 -0.0065473909 -0.0065473909 9.5473984e-07 2.0331299e-06 6.4711598e-06 -5.6400702e-06 -0.0065473909 0 20388000 -0.0065473973 -0.0065473973 9.3588161e-07 1.9834619e-06 6.309435e-06 -5.485252e-06 -0.0065473973 0 20388100 -0.0065474034 -0.0065474034 9.1723418e-07 1.9353503e-06 6.1530815e-06 -5.3367292e-06 -0.0065474034 0 20388200 -0.0065474094 -0.0065474094 8.9881813e-07 1.8887425e-06 6.0018953e-06 -5.1941834e-06 -0.0065474094 0 20388300 -0.0065474153 -0.0065474153 8.8065117e-07 1.8435877e-06 5.8556806e-06 -5.0573149e-06 -0.0065474153 0 20388400 -0.0065474209 -0.0065474209 8.627485e-07 1.7998367e-06 5.7142502e-06 -4.9258414e-06 -0.0065474209 0 20388500 -0.0065474264 -0.0065474264 8.4512297e-07 1.7574419e-06 5.5774242e-06 -4.7994971e-06 -0.0065474264 0 20388600 -0.0065474318 -0.0065474318 8.277854e-07 1.7163573e-06 5.4450304e-06 -4.6780315e-06 -0.0065474318 0 20388700 -0.0065474371 -0.0065474371 8.1074464e-07 1.6765386e-06 5.3169037e-06 -4.5612084e-06 -0.0065474371 0 20388800 -0.0065474422 -0.0065474422 7.9400791e-07 1.6379429e-06 5.1928855e-06 -4.4488047e-06 -0.0065474422 0 20388900 -0.0065474472 -0.0065474472 7.7758084e-07 1.6005288e-06 5.072824e-06 -4.3406103e-06 -0.0065474472 0 20389000 -0.006547452 -0.006547452 7.6146773e-07 1.5642563e-06 4.9565734e-06 -4.2364265e-06 -0.006547452 0 20389100 -0.0065474568 -0.0065474568 7.4567159e-07 1.5290867e-06 4.8439939e-06 -4.1360658e-06 -0.0065474568 0 20389200 -0.0065474615 -0.0065474615 7.3019436e-07 1.4949829e-06 4.7349511e-06 -4.0393509e-06 -0.0065474615 0 20389300 -0.006547466 -0.006547466 7.1503694e-07 1.4619086e-06 4.6293164e-06 -3.9461142e-06 -0.006547466 0 20389311 -0.0065474665 -0.0065474665 7.135388e-07 1.4586565e-06 4.6189355e-06 -3.9369756e-06 -0.0065474665 0 Loop time of 20.0366 on 1 procs for 4546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00654697584466 -0.00654746646656 -0.00654746646656 Force two-norm initial, final = 6.47613e-05 6.70135e-06 Force max component initial, final = 6.25401e-05 1.6424e-06 Final line search alpha, max atom move = 0.5 8.212e-07 Iterations, force evaluations = 4546 4547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.868 | 17.868 | 17.868 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59173 | 0.59173 | 0.59173 | 0.0 | 2.95 Output | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.11 Modify | 0.0047286 | 0.0047286 | 0.0047286 | 0.0 | 0.02 Other | | 1.55 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20389311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20389311 -0.0065424299 -0.0065424299 0.0069023568 -0.002972466 0.00026274313 0.023416793 -0.0065424299 0 20389400 -0.0065424823 -0.0065424823 1.5757901e-06 -8.4124514e-06 1.9887792e-05 -6.7479697e-06 -0.0065424823 0 20389500 -0.0065425135 -0.0065425135 1.5159164e-06 8.7323453e-06 1.7676384e-05 -2.186098e-05 -0.0065425135 0 20389600 -0.0065425431 -0.0065425431 1.5426304e-06 8.4913147e-06 1.7082964e-05 -2.0946388e-05 -0.0065425431 0 20389700 -0.0065425712 -0.0065425712 1.5630019e-06 8.2306907e-06 1.6535123e-05 -2.0076808e-05 -0.0065425712 0 20389800 -0.0065425979 -0.0065425979 1.5776549e-06 7.9795634e-06 1.6009212e-05 -1.925581e-05 -0.0065425979 0 20389900 -0.0065426233 -0.0065426233 1.5871974e-06 7.7376278e-06 1.5504162e-05 -1.8480198e-05 -0.0065426233 0 20390000 -0.0065426474 -0.0065426474 1.5921812e-06 7.5045225e-06 1.5019027e-05 -1.7747006e-05 -0.0065426474 0 20390100 -0.0065426705 -0.0065426705 1.5931069e-06 7.2799003e-06 1.4552908e-05 -1.7053487e-05 -0.0065426705 0 20390200 -0.0065426924 -0.0065426924 1.5904291e-06 7.0634283e-06 1.4104951e-05 -1.6397092e-05 -0.0065426924 0 20390300 -0.0065427134 -0.0065427134 1.5845596e-06 6.8547868e-06 1.3674348e-05 -1.5775456e-05 -0.0065427134 0 20390400 -0.0065427334 -0.0065427334 1.5758721e-06 6.6536692e-06 1.326033e-05 -1.5186383e-05 -0.0065427334 0 20390500 -0.0065427526 -0.0065427526 1.5647048e-06 6.4597813e-06 1.2862166e-05 -1.4627833e-05 -0.0065427526 0 20390600 -0.0065427709 -0.0065427709 1.5513642e-06 6.2728407e-06 1.2479164e-05 -1.4097912e-05 -0.0065427709 0 20390700 -0.0065427885 -0.0065427885 1.5361277e-06 6.0925766e-06 1.2110663e-05 -1.3594856e-05 -0.0065427885 0 20390800 -0.0065428054 -0.0065428054 1.5192461e-06 5.9187289e-06 1.1756035e-05 -1.3117026e-05 -0.0065428054 0 20390900 -0.0065428216 -0.0065428216 1.5009461e-06 5.7510483e-06 1.1414683e-05 -1.2662894e-05 -0.0065428216 0 20391000 -0.0065428371 -0.0065428371 1.4814324e-06 5.5892954e-06 1.108604e-05 -1.2231038e-05 -0.0065428371 0 20391100 -0.0065428521 -0.0065428521 1.4608897e-06 5.4332405e-06 1.0769564e-05 -1.1820135e-05 -0.0065428521 0 20391200 -0.0065428665 -0.0065428665 1.4394845e-06 5.2826632e-06 1.046474e-05 -1.1428949e-05 -0.0065428665 0 20391300 -0.0065428804 -0.0065428804 1.4173668e-06 5.1373521e-06 1.0171076e-05 -1.1056328e-05 -0.0065428804 0 20391400 -0.0065428937 -0.0065428937 1.3946713e-06 4.9971043e-06 9.8881054e-06 -1.0701196e-05 -0.0065428937 0 20391500 -0.0065429066 -0.0065429066 1.3715191e-06 4.8617249e-06 9.6153818e-06 -1.0362549e-05 -0.0065429066 0 20391600 -0.0065429191 -0.0065429191 1.348019e-06 4.7310271e-06 9.35248e-06 -1.003945e-05 -0.0065429191 0 20391700 -0.0065429311 -0.0065429311 1.324268e-06 4.6048315e-06 9.0989943e-06 -9.7310218e-06 -0.0065429311 0 20391800 -0.0065429428 -0.0065429428 1.3003532e-06 4.4829659e-06 8.8545378e-06 -9.4364443e-06 -0.0065429428 0 20391900 -0.006542954 -0.006542954 1.276352e-06 4.3652653e-06 8.6187411e-06 -9.1549504e-06 -0.006542954 0 20392000 -0.006542965 -0.006542965 1.2523336e-06 4.251571e-06 8.3912518e-06 -8.885822e-06 -0.006542965 0 20392100 -0.0065429756 -0.0065429756 1.2283592e-06 4.1417309e-06 8.1717333e-06 -8.6283866e-06 -0.0065429756 0 20392200 -0.0065429858 -0.0065429858 1.204483e-06 4.0355989e-06 7.9598641e-06 -8.3820138e-06 -0.0065429858 0 20392300 -0.0065429958 -0.0065429958 1.180753e-06 3.9330347e-06 7.7553372e-06 -8.1461128e-06 -0.0065429958 0 20392400 -0.0065430055 -0.0065430055 1.1572113e-06 3.8339038e-06 7.5578592e-06 -7.9201292e-06 -0.0065430055 0 20392500 -0.0065430149 -0.0065430149 1.1338946e-06 3.7380769e-06 7.3671497e-06 -7.7035428e-06 -0.0065430149 0 20392600 -0.006543024 -0.006543024 1.1108353e-06 3.6454302e-06 7.1829408e-06 -7.4958652e-06 -0.006543024 0 20392700 -0.0065430329 -0.0065430329 1.088061e-06 3.5558443e-06 7.0049762e-06 -7.2966376e-06 -0.0065430329 0 20392800 -0.0065430416 -0.0065430416 1.0655958e-06 3.4692052e-06 6.8330109e-06 -7.1054286e-06 -0.0065430416 0 20392900 -0.0065430501 -0.0065430501 1.0434601e-06 3.3854029e-06 6.6668104e-06 -6.9218329e-06 -0.0065430501 0 20393000 -0.0065430583 -0.0065430583 1.0216712e-06 3.304332e-06 6.5061505e-06 -6.7454688e-06 -0.0065430583 0 20393100 -0.0065430663 -0.0065430663 1.0002436e-06 3.2258914e-06 6.3508167e-06 -6.5759771e-06 -0.0065430663 0 20393200 -0.0065430742 -0.0065430742 9.7918917e-07 3.1499838e-06 6.2006035e-06 -6.4130198e-06 -0.0065430742 0 20393300 -0.0065430818 -0.0065430818 9.585174e-07 3.0765159e-06 6.0553145e-06 -6.2562782e-06 -0.0065430818 0 20393400 -0.0065430893 -0.0065430893 9.3823583e-07 3.005398e-06 5.9147613e-06 -6.1054518e-06 -0.0065430893 0 20393500 -0.0065430966 -0.0065430966 9.1835009e-07 2.9365441e-06 5.7787637e-06 -5.9602575e-06 -0.0065430966 0 20393600 -0.0065431038 -0.0065431038 8.9886415e-07 2.8698713e-06 5.6471491e-06 -5.820428e-06 -0.0065431038 0 20393700 -0.0065431108 -0.0065431108 8.797805e-07 2.8053003e-06 5.5197522e-06 -5.6857109e-06 -0.0065431108 0 20393800 -0.0065431176 -0.0065431176 8.6110031e-07 2.7427546e-06 5.3964143e-06 -5.555868e-06 -0.0065431176 0 20393900 -0.0065431243 -0.0065431243 8.4282352e-07 2.6821609e-06 5.2769838e-06 -5.4306742e-06 -0.0065431243 0 20394000 -0.0065431309 -0.0065431309 8.2494909e-07 2.6234489e-06 5.1613149e-06 -5.3099165e-06 -0.0065431309 0 20394100 -0.0065431373 -0.0065431373 8.0747502e-07 2.5665506e-06 5.0492683e-06 -5.1933938e-06 -0.0065431373 0 20394200 -0.0065431436 -0.0065431436 7.9039852e-07 2.5114011e-06 4.94071e-06 -5.0809156e-06 -0.0065431436 0 20394300 -0.0065431498 -0.0065431498 7.7371604e-07 2.4579378e-06 4.8355119e-06 -4.9723016e-06 -0.0065431498 0 20394400 -0.0065431559 -0.0065431559 7.5742343e-07 2.4061005e-06 4.7335508e-06 -4.8673811e-06 -0.0065431559 0 20394500 -0.0065431619 -0.0065431619 7.4151602e-07 2.3558316e-06 4.6347088e-06 -4.7659923e-06 -0.0065431619 0 20394600 -0.0065431677 -0.0065431677 7.2598863e-07 2.3070754e-06 4.5388724e-06 -4.6679819e-06 -0.0065431677 0 20394700 -0.0065431734 -0.0065431734 7.1083569e-07 2.2597785e-06 4.4459332e-06 -4.5732046e-06 -0.0065431734 0 20394800 -0.0065431791 -0.0065431791 6.9605131e-07 2.2138896e-06 4.3557867e-06 -4.4815224e-06 -0.0065431791 0 20394900 -0.0065431846 -0.0065431846 6.8162927e-07 2.1693593e-06 4.2683329e-06 -4.3928044e-06 -0.0065431846 0 20395000 -0.0065431901 -0.0065431901 6.6756315e-07 2.1261402e-06 4.1834756e-06 -4.3069264e-06 -0.0065431901 0 20395100 -0.0065431954 -0.0065431954 6.538463e-07 2.0841865e-06 4.1011226e-06 -4.2237702e-06 -0.0065431954 0 20395200 -0.0065432007 -0.0065432007 6.4047196e-07 2.0434543e-06 4.0211851e-06 -4.1432236e-06 -0.0065432007 0 20395300 -0.0065432059 -0.0065432059 6.274332e-07 2.0039015e-06 3.9435782e-06 -4.0651801e-06 -0.0065432059 0 20395400 -0.006543211 -0.006543211 6.1472304e-07 1.9654873e-06 3.8682199e-06 -3.9895381e-06 -0.006543211 0 20395500 -0.006543216 -0.006543216 6.0233442e-07 1.9281726e-06 3.7950317e-06 -3.9162011e-06 -0.006543216 0 20395600 -0.006543221 -0.006543221 5.9026027e-07 1.8919199e-06 3.7239382e-06 -3.8450773e-06 -0.006543221 0 20395700 -0.0065432258 -0.0065432258 5.7849347e-07 1.856693e-06 3.6548667e-06 -3.7760793e-06 -0.0065432258 0 20395800 -0.0065432306 -0.0065432306 5.6702695e-07 1.8224569e-06 3.5877476e-06 -3.7091236e-06 -0.0065432306 0 20395900 -0.0065432354 -0.0065432354 5.5585365e-07 1.7891781e-06 3.5225137e-06 -3.6441309e-06 -0.0065432354 0 20396000 -0.00654324 -0.00654324 5.4496654e-07 1.7568245e-06 3.4591007e-06 -3.5810255e-06 -0.00654324 0 20396100 -0.0065432446 -0.0065432446 5.3435868e-07 1.7253648e-06 3.3974464e-06 -3.5197352e-06 -0.0065432446 0 20396200 -0.0065432491 -0.0065432491 5.2402317e-07 1.6947693e-06 3.3374914e-06 -3.4601912e-06 -0.0065432491 0 20396300 -0.0065432536 -0.0065432536 5.1395321e-07 1.6650091e-06 3.2791782e-06 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-0.0065433583 -0.0065433583 3.1568926e-07 1.0814416e-06 2.1359274e-06 -2.2703012e-06 -0.0065433583 0 20399200 -0.0065433614 -0.0065433614 3.1087328e-07 1.0670942e-06 2.1078012e-06 -2.2422756e-06 -0.0065433614 0 20399300 -0.0065433645 -0.0065433645 3.0617275e-07 1.0530689e-06 2.0803039e-06 -2.2148546e-06 -0.0065433645 0 20399311 -0.0065433649 -0.0065433649 3.0566259e-07 1.0515454e-06 2.0773168e-06 -2.2118744e-06 -0.0065433649 0 Loop time of 44.0917 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654242992181 -0.00654336486075 -0.00654336489185 Force two-norm initial, final = 6.51312e-05 5.57641e-06 Force max component initial, final = 6.19255e-05 1.36347e-06 Final line search alpha, max atom move = 1 1.36347e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.722 | 39.722 | 39.722 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1468 | 1.1468 | 1.1468 | 0.0 | 2.60 Output | 0.043972 | 0.043972 | 0.043972 | 0.0 | 0.10 Modify | 0.067605 | 0.067605 | 0.067605 | 0.0 | 0.15 Other | | 3.111 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20399311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20399311 -0.0065386886 -0.0065386886 0.0065686894 -0.0022042402 0.00044597298 0.021464335 -0.0065386886 0 20399400 -0.0065387266 -0.0065387266 2.0909461e-06 -5.3544525e-06 1.4134354e-05 -2.5070628e-06 -0.0065387266 0 20399500 -0.0065387469 -0.0065387469 1.989433e-06 8.9550163e-06 1.315151e-05 -1.6138227e-05 -0.0065387469 0 20399600 -0.0065387662 -0.0065387662 1.9692499e-06 8.706586e-06 1.2729863e-05 -1.5528699e-05 -0.0065387662 0 20399700 -0.0065387847 -0.0065387847 1.9468261e-06 8.4446108e-06 1.234157e-05 -1.4945702e-05 -0.0065387847 0 20399800 -0.0065388024 -0.0065388024 1.9224417e-06 8.1923112e-06 1.1968183e-05 -1.4393169e-05 -0.0065388024 0 20399900 -0.0065388193 -0.0065388193 1.8963812e-06 7.9493443e-06 1.1609004e-05 -1.3869205e-05 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0 20409100 -0.0065393986 -0.0065393986 2.9919066e-07 1.2290513e-06 1.8014426e-06 -2.1329219e-06 -0.0065393986 0 20409200 -0.0065394017 -0.0065394017 2.9463009e-07 1.2140331e-06 1.7796274e-06 -2.1097703e-06 -0.0065394017 0 20409300 -0.0065394047 -0.0065394047 2.9017971e-07 1.199342e-06 1.7582851e-06 -2.087088e-06 -0.0065394047 0 20409311 -0.0065394051 -0.0065394051 2.8969676e-07 1.1977455e-06 1.7559657e-06 -2.084621e-06 -0.0065394051 0 Loop time of 43.9539 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653868861195 -0.00653940504075 -0.006539405071 Force two-norm initial, final = 5.90166e-05 5.49992e-06 Force max component initial, final = 5.67894e-05 1.25909e-06 Final line search alpha, max atom move = 1 1.25909e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.759 | 39.759 | 39.759 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93764 | 0.93764 | 0.93764 | 0.0 | 2.13 Output | 0.023574 | 0.023574 | 0.023574 | 0.0 | 0.05 Modify | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.07 Other | | 3.203 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20409311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20409311 -0.006535899 -0.006535899 0.0049788607 -0.0027398347 0.00037394345 0.017302473 -0.006535899 0 20409400 -0.006535926 -0.006535926 2.2478118e-06 -4.8296703e-06 1.3683118e-05 -2.1100122e-06 -0.006535926 0 20409500 -0.0065359412 -0.0065359412 2.1448377e-06 9.0377587e-06 1.066892e-05 -1.3272165e-05 -0.0065359412 0 20409600 -0.0065359557 -0.0065359557 2.1081569e-06 8.7932541e-06 1.0329413e-05 -1.2798197e-05 -0.0065359557 0 20409700 -0.0065359696 -0.0065359696 2.0707245e-06 8.5334886e-06 1.0022438e-05 -1.2343753e-05 -0.0065359696 0 20409800 -0.0065359829 -0.0065359829 2.032697e-06 8.2832491e-06 9.7269723e-06 -1.191213e-05 -0.0065359829 0 20409900 -0.0065359957 -0.0065359957 1.9942399e-06 8.0422042e-06 9.4424744e-06 -1.1501959e-05 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-2.7585334e-06 -0.006536389 0 20416400 -0.0065363926 -0.0065363926 4.6965479e-07 1.9012252e-06 2.2286187e-06 -2.7208795e-06 -0.0065363926 0 20416500 -0.0065363961 -0.0065363961 4.6064153e-07 1.8718614e-06 2.1942533e-06 -2.6841901e-06 -0.0065363961 0 20416600 -0.0065363996 -0.0065363996 4.5186844e-07 1.8432583e-06 2.1607786e-06 -2.6484316e-06 -0.0065363996 0 20416700 -0.0065364031 -0.0065364031 4.4332846e-07 1.8153914e-06 2.1281659e-06 -2.613572e-06 -0.0065364031 0 20416800 -0.0065364066 -0.0065364066 4.3501477e-07 1.7882371e-06 2.0963876e-06 -2.5795804e-06 -0.0065364066 0 20416900 -0.00653641 -0.00653641 4.2692076e-07 1.7617727e-06 2.065417e-06 -2.5464275e-06 -0.00653641 0 20417000 -0.0065364134 -0.0065364134 4.1903996e-07 1.7359763e-06 2.0352283e-06 -2.5140848e-06 -0.0065364134 0 20417100 -0.0065364167 -0.0065364167 4.1136612e-07 1.7108268e-06 2.0057969e-06 -2.4825253e-06 -0.0065364167 0 20417200 -0.0065364201 -0.0065364201 4.0389315e-07 1.6863037e-06 1.9770987e-06 -2.451723e-06 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20418200 -0.006536452 -0.006536452 3.3899626e-07 1.4715272e-06 1.7257601e-06 -2.1802985e-06 -0.006536452 0 20418300 -0.006536455 -0.006536455 3.333796e-07 1.4527384e-06 1.7037727e-06 -2.1563723e-06 -0.006536455 0 20418400 -0.006536458 -0.006536458 3.2790353e-07 1.4343807e-06 1.6822898e-06 -2.1329599e-06 -0.006536458 0 20418500 -0.0065364611 -0.0065364611 3.2256396e-07 1.4164413e-06 1.6612962e-06 -2.1100456e-06 -0.0065364611 0 20418600 -0.006536464 -0.006536464 3.1735694e-07 1.3989078e-06 1.6407775e-06 -2.0876145e-06 -0.006536464 0 20418700 -0.006536467 -0.006536467 3.1227859e-07 1.3817682e-06 1.6207197e-06 -2.065652e-06 -0.006536467 0 20418800 -0.0065364699 -0.0065364699 3.0732521e-07 1.3650109e-06 1.6011091e-06 -2.0441443e-06 -0.0065364699 0 20418900 -0.0065364729 -0.0065364729 3.0249318e-07 1.3486247e-06 1.5819326e-06 -2.0230778e-06 -0.0065364729 0 20419000 -0.0065364757 -0.0065364757 2.9777898e-07 1.3325988e-06 1.5631777e-06 -2.0024397e-06 -0.0065364757 0 20419100 -0.0065364786 -0.0065364786 2.9317924e-07 1.3169229e-06 1.5448321e-06 -1.9822173e-06 -0.0065364786 0 20419200 -0.0065364815 -0.0065364815 2.8869064e-07 1.3015867e-06 1.526884e-06 -1.9623987e-06 -0.0065364815 0 20419300 -0.0065364843 -0.0065364843 2.8431003e-07 1.2865805e-06 1.5093219e-06 -1.9429723e-06 -0.0065364843 0 20419311 -0.0065364846 -0.0065364846 2.8383462e-07 1.2849495e-06 1.5074132e-06 -1.9408588e-06 -0.0065364846 0 Loop time of 44.0239 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065358990392 -0.00653648459726 -0.00653648462548 Force two-norm initial, final = 4.81312e-05 5.31263e-06 Force max component initial, final = 4.57993e-05 1.14829e-06 Final line search alpha, max atom move = 1 1.14829e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.064 | 40.064 | 40.064 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97102 | 0.97102 | 0.97102 | 0.0 | 2.21 Output | 0.0031624 | 0.0031624 | 0.0031624 | 0.0 | 0.01 Modify | 0.010568 | 0.010568 | 0.010568 | 0.0 | 0.02 Other | | 2.975 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20419311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20419311 -0.0065334525 -0.0065334525 0.0043813613 -0.0020326635 0.0003582657 0.014818482 -0.0065334525 0 20419400 -0.0065334724 -0.0065334724 2.207344e-06 -2.4232261e-06 1.039723e-05 -1.3519724e-06 -0.0065334724 0 20419500 -0.0065334838 -0.0065334838 2.1080226e-06 8.477672e-06 8.6028864e-06 -1.075649e-05 -0.0065334838 0 20419600 -0.0065334947 -0.0065334947 2.0643141e-06 8.2515618e-06 8.3392046e-06 -1.0397824e-05 -0.0065334947 0 20419700 -0.0065335052 -0.0065335052 2.0207766e-06 8.0151835e-06 8.0999406e-06 -1.0052794e-05 -0.0065335052 0 20419800 -0.0065335154 -0.0065335154 1.9774849e-06 7.7873223e-06 7.8693974e-06 -9.7242651e-06 -0.0065335154 0 20419900 -0.0065335252 -0.0065335252 1.9345222e-06 7.5676791e-06 7.647177e-06 -9.4112893e-06 -0.0065335252 0 20420000 -0.0065335346 -0.0065335346 1.8919619e-06 7.3559226e-06 7.4329433e-06 -9.1129801e-06 -0.0065335346 0 20420100 -0.0065335437 -0.0065335437 1.8498677e-06 7.151736e-06 7.226375e-06 -8.8285078e-06 -0.0065335437 0 20420200 -0.0065335525 -0.0065335525 1.8082949e-06 6.9548162e-06 7.027165e-06 -8.5570964e-06 -0.0065335525 0 20420300 -0.0065335611 -0.0065335611 1.7672914e-06 6.7648737e-06 6.8350197e-06 -8.2980193e-06 -0.0065335611 0 20420400 -0.0065335693 -0.0065335693 1.7268978e-06 6.5816314e-06 6.6496581e-06 -8.050596e-06 -0.0065335693 0 20420500 -0.0065335774 -0.0065335774 1.6871489e-06 6.4048241e-06 6.4708117e-06 -7.814189e-06 -0.0065335774 0 20420600 -0.0065335851 -0.0065335851 1.6480736e-06 6.2341981e-06 6.2982233e-06 -7.5882007e-06 -0.0065335851 0 20420700 -0.0065335927 -0.0065335927 1.6096957e-06 6.0695108e-06 6.131647e-06 -7.3720706e-06 -0.0065335927 0 20420800 -0.0065336 -0.0065336 1.5720347e-06 5.9105298e-06 5.9708472e-06 -7.1652729e-06 -0.0065336 0 20420900 -0.0065336072 -0.0065336072 1.5351058e-06 5.7570326e-06 5.8155985e-06 -6.9673137e-06 -0.0065336072 0 20421000 -0.0065336141 -0.0065336141 1.4989205e-06 5.6088061e-06 5.6656851e-06 -6.7777297e-06 -0.0065336141 0 20421100 -0.0065336209 -0.0065336209 1.4634872e-06 5.4656464e-06 5.5209003e-06 -6.5960852e-06 -0.0065336209 0 20421168 -0.0065336254 -0.0065336254 1.4401703e-06 5.3724663e-06 5.4266647e-06 -6.4786202e-06 -0.0065336254 0 Loop time of 8.14225 on 1 procs for 1857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653345252911 -0.00653362536546 -0.00653362536546 Force two-norm initial, final = 4.11437e-05 8.11304e-06 Force max component initial, final = 3.92387e-05 2.12455e-06 Final line search alpha, max atom move = 0.5 1.06227e-06 Iterations, force evaluations = 1857 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.324 | 7.324 | 7.324 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 3.35 Output | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.01 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.02 Other | | 0.5427 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20421168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20421168 -0.0065309254 -0.0065309254 0.0039190611 -0.0014014978 0.00035359679 0.012805084 -0.0065309254 0 20421200 -0.0065309383 -0.0065309383 4.4520868e-05 -0.00043798299 -0.00017337095 0.00074491654 -0.0065309383 0 20421300 -0.0065309567 -0.0065309567 2.5840524e-06 1.1948878e-05 1.1567456e-05 -1.5764177e-05 -0.0065309567 0 20421400 -0.0065309743 -0.0065309743 2.5388311e-06 1.2068657e-05 1.100003e-05 -1.5452194e-05 -0.0065309743 0 20421500 -0.0065309912 -0.0065309912 2.4939311e-06 1.1706228e-05 1.0668956e-05 -1.4893391e-05 -0.0065309912 0 20421600 -0.0065310073 -0.0065310073 2.4483085e-06 1.135658e-05 1.0351281e-05 -1.4362935e-05 -0.0065310073 0 20421700 -0.0065310228 -0.0065310228 2.4021641e-06 1.1020146e-05 1.0045548e-05 -1.3859201e-05 -0.0065310228 0 20421800 -0.0065310377 -0.0065310377 2.3556769e-06 1.0696362e-05 9.7512466e-06 -1.3380578e-05 -0.0065310377 0 20421900 -0.006531052 -0.006531052 2.3090069e-06 1.038469e-05 9.4678945e-06 -1.2925564e-05 -0.006531052 0 20422000 -0.0065310658 -0.0065310658 2.2622959e-06 1.0084614e-05 9.1950309e-06 -1.2492757e-05 -0.0065310658 0 20422100 -0.006531079 -0.006531079 2.2156696e-06 9.7956454e-06 8.9322167e-06 -1.2080853e-05 -0.006531079 0 20422200 -0.0065310918 -0.0065310918 2.1692392e-06 9.5173173e-06 8.679033e-06 -1.1688633e-05 -0.0065310918 0 20422300 -0.0065311042 -0.0065311042 2.1231025e-06 9.2491849e-06 8.4350806e-06 -1.1314958e-05 -0.0065311042 0 20422400 -0.0065311161 -0.0065311161 2.0773454e-06 8.9908239e-06 8.1999783e-06 -1.0958766e-05 -0.0065311161 0 20422500 -0.0065311276 -0.0065311276 2.0320429e-06 8.7418296e-06 7.9733624e-06 -1.0619063e-05 -0.0065311276 0 20422600 -0.0065311388 -0.0065311388 1.9872602e-06 8.5018161e-06 7.7548857e-06 -1.0294921e-05 -0.0065311388 0 20422700 -0.0065311496 -0.0065311496 1.9430536e-06 8.2704147e-06 7.5442166e-06 -9.9854705e-06 -0.0065311496 0 20422800 -0.0065311601 -0.0065311601 1.8994714e-06 8.0472739e-06 7.3410384e-06 -9.689898e-06 -0.0065311601 0 20422900 -0.0065311703 -0.0065311703 1.8565548e-06 7.8320577e-06 7.1450486e-06 -9.4074419e-06 -0.0065311703 0 20423000 -0.0065311802 -0.0065311802 1.8143382e-06 7.6244454e-06 6.9559581e-06 -9.1373888e-06 -0.0065311802 0 20423100 -0.0065311898 -0.0065311898 1.7728506e-06 7.4241306e-06 6.7734907e-06 -8.8790695e-06 -0.0065311898 0 20423200 -0.0065311991 -0.0065311991 1.7321154e-06 7.2308206e-06 6.5973822e-06 -8.6318567e-06 -0.0065311991 0 20423300 -0.0065312082 -0.0065312082 1.6921513e-06 7.0442356e-06 6.4273801e-06 -8.3951619e-06 -0.0065312082 0 20423400 -0.0065312171 -0.0065312171 1.6529729e-06 6.864108e-06 6.263243e-06 -8.1684323e-06 -0.0065312171 0 20423500 -0.0065312257 -0.0065312257 1.6145909e-06 6.6901822e-06 6.1047397e-06 -7.9511491e-06 -0.0065312257 0 20423600 -0.0065312341 -0.0065312341 1.5770128e-06 6.5222135e-06 5.9516494e-06 -7.7428244e-06 -0.0065312341 0 20423700 -0.0065312424 -0.0065312424 1.5402429e-06 6.3599681e-06 5.8037605e-06 -7.5429999e-06 -0.0065312424 0 20423800 -0.0065312504 -0.0065312504 1.5042828e-06 6.2032221e-06 5.6608706e-06 -7.3512443e-06 -0.0065312504 0 20423900 -0.0065312582 -0.0065312582 1.4691318e-06 6.0517614e-06 5.5227859e-06 -7.1671518e-06 -0.0065312582 0 20424000 -0.0065312659 -0.0065312659 1.4347872e-06 5.9053809e-06 5.3893211e-06 -6.9903404e-06 -0.0065312659 0 20424100 -0.0065312734 -0.0065312734 1.4012443e-06 5.7638845e-06 5.2602984e-06 -6.8204501e-06 -0.0065312734 0 20424200 -0.0065312808 -0.0065312808 1.3684967e-06 5.6270844e-06 5.1355478e-06 -6.657142e-06 -0.0065312808 0 20424300 -0.006531288 -0.006531288 1.3365368e-06 5.4948006e-06 5.0149062e-06 -6.5000963e-06 -0.006531288 0 20424400 -0.0065312951 -0.0065312951 1.3053556e-06 5.3668607e-06 4.8982175e-06 -6.3490114e-06 -0.0065312951 0 20424500 -0.006531302 -0.006531302 1.2749431e-06 5.2430998e-06 4.7853321e-06 -6.2036027e-06 -0.006531302 0 20424600 -0.0065313088 -0.0065313088 1.2452882e-06 5.1233597e-06 4.6761067e-06 -6.0636018e-06 -0.0065313088 0 20424700 -0.0065313155 -0.0065313155 1.2163793e-06 5.0074889e-06 4.5704037e-06 -5.9287547e-06 -0.0065313155 0 20424800 -0.006531322 -0.006531322 1.1882039e-06 4.895342e-06 4.4680914e-06 -5.7988217e-06 -0.006531322 0 20424900 -0.0065313285 -0.0065313285 1.1607491e-06 4.7867799e-06 4.3690435e-06 -5.6735761e-06 -0.0065313285 0 20425000 -0.0065313348 -0.0065313348 1.1340014e-06 4.681669e-06 4.2731388e-06 -5.5528035e-06 -0.0065313348 0 20425100 -0.006531341 -0.006531341 1.1079471e-06 4.5798813e-06 4.180261e-06 -5.4363011e-06 -0.006531341 0 20425200 -0.0065313472 -0.0065313472 1.0825721e-06 4.4812941e-06 4.0902988e-06 -5.3238768e-06 -0.0065313472 0 20425300 -0.0065313532 -0.0065313532 1.057862e-06 4.3857896e-06 4.0031451e-06 -5.2153487e-06 -0.0065313532 0 20425400 -0.0065313591 -0.0065313591 1.0338025e-06 4.2932548e-06 3.9186973e-06 -5.1105447e-06 -0.0065313591 0 20425500 -0.006531365 -0.006531365 1.010379e-06 4.2035813e-06 3.8368569e-06 -5.0093012e-06 -0.006531365 0 20425600 -0.0065313707 -0.0065313707 9.8757696e-07 4.1166651e-06 3.7575294e-06 -4.9114636e-06 -0.0065313707 0 20425700 -0.0065313764 -0.0065313764 9.6538179e-07 4.0324062e-06 3.680624e-06 -4.8168848e-06 -0.0065313764 0 20425800 -0.006531382 -0.006531382 9.4377898e-07 3.950709e-06 3.6060535e-06 -4.7254255e-06 -0.006531382 0 20425900 -0.0065313875 -0.0065313875 9.2275408e-07 3.8714812e-06 3.5337343e-06 -4.6369533e-06 -0.0065313875 0 20426000 -0.0065313929 -0.0065313929 9.0229275e-07 3.7946346e-06 3.463586e-06 -4.5513424e-06 -0.0065313929 0 20426100 -0.0065313983 -0.0065313983 8.8238079e-07 3.7200844e-06 3.3955314e-06 -4.4684734e-06 -0.0065313983 0 20426200 -0.0065314036 -0.0065314036 8.6300416e-07 3.6477489e-06 3.3294964e-06 -4.3882328e-06 -0.0065314036 0 20426300 -0.0065314088 -0.0065314088 8.4414902e-07 3.5775499e-06 3.2654098e-06 -4.3105126e-06 -0.0065314088 0 20426400 -0.006531414 -0.006531414 8.2580169e-07 3.5094122e-06 3.203203e-06 -4.2352101e-06 -0.006531414 0 20426500 -0.0065314191 -0.0065314191 8.0794873e-07 3.4432634e-06 3.1428102e-06 -4.1622274e-06 -0.0065314191 0 20426600 -0.0065314241 -0.0065314241 7.9057693e-07 3.3790341e-06 3.0841683e-06 -4.0914716e-06 -0.0065314241 0 20426700 -0.0065314291 -0.0065314291 7.736733e-07 3.3166575e-06 3.0272164e-06 -4.022854e-06 -0.0065314291 0 20426800 -0.006531434 -0.006531434 7.5722512e-07 3.2560695e-06 2.9718961e-06 -3.9562902e-06 -0.006531434 0 20426900 -0.0065314389 -0.0065314389 7.4121989e-07 3.1972082e-06 2.9181512e-06 -3.8916997e-06 -0.0065314389 0 20427000 -0.0065314437 -0.0065314437 7.2564541e-07 3.1400144e-06 2.8659276e-06 -3.8290058e-06 -0.0065314437 0 20427100 -0.0065314485 -0.0065314485 7.104897e-07 3.0844311e-06 2.8151733e-06 -3.7681353e-06 -0.0065314485 0 20427200 -0.0065314532 -0.0065314532 6.9574107e-07 3.0304031e-06 2.7658384e-06 -3.7090184e-06 -0.0065314532 0 20427300 -0.0065314578 -0.0065314578 6.8138811e-07 2.9778779e-06 2.7178748e-06 -3.6515884e-06 -0.0065314578 0 20427400 -0.0065314624 -0.0065314624 6.6741964e-07 2.9268046e-06 2.6712361e-06 -3.5957818e-06 -0.0065314624 0 20427500 -0.006531467 -0.006531467 6.5382478e-07 2.8771343e-06 2.6258778e-06 -3.5415378e-06 -0.006531467 0 20427600 -0.0065314715 -0.0065314715 6.4059291e-07 2.82882e-06 2.5817571e-06 -3.4887983e-06 -0.0065314715 0 20427700 -0.006531476 -0.006531476 6.2771367e-07 2.7818163e-06 2.5388326e-06 -3.4375079e-06 -0.006531476 0 20427800 -0.0065314804 -0.0065314804 6.1517698e-07 2.7360798e-06 2.4970647e-06 -3.3876136e-06 -0.0065314804 0 20427900 -0.0065314848 -0.0065314848 6.02973e-07 2.6915684e-06 2.4564152e-06 -3.3390646e-06 -0.0065314848 0 20428000 -0.0065314891 -0.0065314891 5.9109217e-07 2.6482418e-06 2.4168471e-06 -3.2918124e-06 -0.0065314891 0 20428100 -0.0065314934 -0.0065314934 5.7952518e-07 2.6060611e-06 2.378325e-06 -3.2458106e-06 -0.0065314934 0 20428200 -0.0065314976 -0.0065314976 5.6826295e-07 2.5649888e-06 2.3408149e-06 -3.2010148e-06 -0.0065314976 0 20428300 -0.0065315018 -0.0065315018 5.5729667e-07 2.5249888e-06 2.3042837e-06 -3.1573824e-06 -0.0065315018 0 20428400 -0.006531506 -0.006531506 5.4661777e-07 2.4860263e-06 2.2686997e-06 -3.1148727e-06 -0.006531506 0 20428500 -0.0065315102 -0.0065315102 5.3621794e-07 2.448068e-06 2.2340325e-06 -3.0734467e-06 -0.0065315102 0 20428600 -0.0065315143 -0.0065315143 5.2608904e-07 2.4110814e-06 2.2002526e-06 -3.0330669e-06 -0.0065315143 0 20428700 -0.0065315183 -0.0065315183 5.1622324e-07 2.3750356e-06 2.1673316e-06 -2.9936975e-06 -0.0065315183 0 20428800 -0.0065315224 -0.0065315224 5.0661289e-07 2.3399005e-06 2.1352423e-06 -2.9553041e-06 -0.0065315224 0 20428900 -0.0065315263 -0.0065315263 4.9725056e-07 2.3056473e-06 2.1039582e-06 -2.9178538e-06 -0.0065315263 0 20429000 -0.0065315303 -0.0065315303 4.8812905e-07 2.272248e-06 2.0734539e-06 -2.8813148e-06 -0.0065315303 0 20429100 -0.0065315342 -0.0065315342 4.7924135e-07 2.239676e-06 2.043705e-06 -2.8456569e-06 -0.0065315342 0 20429200 -0.0065315381 -0.0065315381 4.7058069e-07 2.2079052e-06 2.0146877e-06 -2.8108508e-06 -0.0065315381 0 20429300 -0.006531542 -0.006531542 4.6214046e-07 2.1769107e-06 1.9863795e-06 -2.7768687e-06 -0.006531542 0 20429400 -0.0065315458 -0.0065315458 4.5391428e-07 2.1466683e-06 1.9587581e-06 -2.7436836e-06 -0.0065315458 0 20429500 -0.0065315496 -0.0065315496 4.4589593e-07 2.117155e-06 1.9318025e-06 -2.7112697e-06 -0.0065315496 0 20429600 -0.0065315534 -0.0065315534 4.3807938e-07 2.0883482e-06 1.9054922e-06 -2.6796023e-06 -0.0065315534 0 20429700 -0.0065315571 -0.0065315571 4.3045882e-07 2.0602263e-06 1.8798075e-06 -2.6486574e-06 -0.0065315571 0 20429800 -0.0065315608 -0.0065315608 4.2302857e-07 2.0327685e-06 1.8547293e-06 -2.6184121e-06 -0.0065315608 0 20429900 -0.0065315645 -0.0065315645 4.1578311e-07 2.0059546e-06 1.8302392e-06 -2.5888445e-06 -0.0065315645 0 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-0.0065315999 3.523971e-07 1.7692678e-06 1.6140676e-06 -2.3261442e-06 -0.0065315999 0 20431000 -0.0065316033 -0.0065316033 3.4686612e-07 1.7483901e-06 1.595e-06 -2.3027918e-06 -0.0065316033 0 20431100 -0.0065316067 -0.0065316067 3.4146568e-07 1.7279624e-06 1.5763434e-06 -2.2799088e-06 -0.0065316067 0 20431168 -0.0065316089 -0.0065316089 3.3786605e-07 1.7143219e-06 1.5638857e-06 -2.2646095e-06 -0.0065316089 0 Loop time of 44.0542 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653092544178 -0.00653160890324 -0.00653160893671 Force two-norm initial, final = 3.68677e-05 5.78535e-06 Force max component initial, final = 3.3917e-05 1.23965e-06 Final line search alpha, max atom move = 1 1.23965e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.81 | 39.81 | 39.81 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89707 | 0.89707 | 0.89707 | 0.0 | 2.04 Output | 0.039896 | 0.039896 | 0.039896 | 0.0 | 0.09 Modify | 0.030922 | 0.030922 | 0.030922 | 0.0 | 0.07 Other | | 3.277 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20431168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20431168 -0.0065298387 -0.0065298387 0.0026153268 -0.00094997475 0.00036453728 0.0084314177 -0.0065298387 0 20431200 -0.0065298439 -0.0065298439 2.9600892e-05 -0.00030094179 -0.00010406707 0.00049381153 -0.0065298439 0 20431300 -0.0065298509 -0.0065298509 1.6291206e-06 6.0062935e-06 5.5963472e-06 -6.7152788e-06 -0.0065298509 0 20431400 -0.0065298577 -0.0065298577 1.5888684e-06 6.2002133e-06 5.2785213e-06 -6.7121295e-06 -0.0065298577 0 20431500 -0.0065298643 -0.0065298643 1.5502529e-06 6.0413726e-06 5.142148e-06 -6.5327621e-06 -0.0065298643 0 20431600 -0.0065298708 -0.0065298708 1.5125085e-06 5.8872487e-06 5.0111094e-06 -6.3608326e-06 -0.0065298708 0 20431700 -0.0065298771 -0.0065298771 1.4756338e-06 5.7383936e-06 4.8845328e-06 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20440900 -0.0065302178 -0.0065302178 2.3511565e-07 1.2756186e-06 1.0823513e-06 -1.6526229e-06 -0.0065302178 0 20441000 -0.0065302204 -0.0065302204 2.3191864e-07 1.263596e-06 1.072109e-06 -1.6399491e-06 -0.0065302204 0 20441100 -0.006530223 -0.006530223 2.2879266e-07 1.2518038e-06 1.0620633e-06 -1.6274891e-06 -0.006530223 0 20441168 -0.0065302247 -0.0065302247 2.2670657e-07 1.2439136e-06 1.0553419e-06 -1.6191358e-06 -0.0065302247 0 Loop time of 43.9801 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652983871834 -0.00653022469966 -0.00653022472518 Force two-norm initial, final = 2.405e-05 5.05133e-06 Force max component initial, final = 2.23396e-05 9.86784e-07 Final line search alpha, max atom move = 1 9.86784e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8113 | 0.8113 | 0.8113 | 0.0 | 1.84 Output | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.05 Modify | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.07 Other | | 3.046 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20441168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20441168 -0.0065293626 -0.0065293626 0.0012893817 -0.0010937249 6.4938415e-05 0.0048969315 -0.0065293626 0 20441200 -0.006529365 -0.006529365 1.5050166e-05 -0.00021611235 -4.2517832e-05 0.00030378068 -0.006529365 0 20441300 -0.0065293688 -0.0065293688 1.0651863e-06 3.629892e-06 3.3797966e-06 -3.8141298e-06 -0.0065293688 0 20441400 -0.0065293727 -0.0065293727 1.0383243e-06 3.831678e-06 3.1247853e-06 -3.8414905e-06 -0.0065293727 0 20441500 -0.0065293764 -0.0065293764 1.0126185e-06 3.7435606e-06 3.0517072e-06 -3.7574122e-06 -0.0065293764 0 20441600 -0.0065293801 -0.0065293801 9.876132e-07 3.6576561e-06 2.9815988e-06 -3.6764153e-06 -0.0065293801 0 20441700 -0.0065293838 -0.0065293838 9.6329277e-07 3.5745264e-06 2.9137506e-06 -3.5983987e-06 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-0.0065296186 1.7156322e-07 9.6119774e-07 7.7879573e-07 -1.2253038e-06 -0.0065296186 0 20451000 -0.0065296206 -0.0065296206 1.6946479e-07 9.5348763e-07 7.7250724e-07 -1.2176005e-06 -0.0065296206 0 20451100 -0.0065296226 -0.0065296226 1.6741108e-07 9.4591564e-07 7.6633177e-07 -1.2100142e-06 -0.0065296226 0 20451168 -0.0065296239 -0.0065296239 1.660395e-07 9.4084374e-07 7.6219552e-07 -1.2049208e-06 -0.0065296239 0 Loop time of 43.9662 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652936262953 -0.00652962390212 -0.00652962392174 Force two-norm initial, final = 1.47146e-05 4.42964e-06 Force max component initial, final = 1.29774e-05 8.39611e-07 Final line search alpha, max atom move = 1 8.39611e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0719 | 1.0719 | 1.0719 | 0.0 | 2.44 Output | 0.0031207 | 0.0031207 | 0.0031207 | 0.0 | 0.01 Modify | 0.09226 | 0.09226 | 0.09226 | 0.0 | 0.21 Other | | 3.134 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20451168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20451168 -0.0065292773 -0.0065292773 0.00052247588 -0.00028691129 6.1252382e-05 0.0017930865 -0.0065292773 0 20451200 -0.0065292782 -0.0065292782 6.1131464e-06 -7.0564876e-05 -1.8626681e-05 0.000107531 -0.0065292782 0 20451300 -0.0065292804 -0.0065292804 4.9599115e-07 1.8035251e-06 1.5708098e-06 -1.8863615e-06 -0.0065292804 0 20451400 -0.0065292826 -0.0065292826 4.8445216e-07 1.8599041e-06 1.491791e-06 -1.8983386e-06 -0.0065292826 0 20451500 -0.0065292848 -0.0065292848 4.7338891e-07 1.8261831e-06 1.4642748e-06 -1.8702912e-06 -0.0065292848 0 20451600 -0.006529287 -0.006529287 4.626465e-07 1.7932666e-06 1.4377563e-06 -1.8430834e-06 -0.006529287 0 20451700 -0.0065292892 -0.0065292892 4.5221528e-07 1.7613223e-06 1.4120212e-06 -1.8166977e-06 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-0.0065294521 -0.0065294521 1.0759181e-07 6.6254693e-07 5.2742837e-07 -8.6719989e-07 -0.0065294521 0 20461000 -0.0065294536 -0.0065294536 1.0656969e-07 6.5861238e-07 5.2427202e-07 -8.6317534e-07 -0.0065294536 0 20461100 -0.0065294551 -0.0065294551 1.0556706e-07 6.5473686e-07 5.2116327e-07 -8.5919896e-07 -0.0065294551 0 20461168 -0.0065294561 -0.0065294561 1.0489615e-07 6.5213454e-07 5.1907594e-07 -8.5652204e-07 -0.0065294561 0 Loop time of 44.0668 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652927733926 -0.00652945606638 -0.00652945608117 Force two-norm initial, final = 6.75881e-06 3.84471e-06 Force max component initial, final = 4.75242e-06 6.94565e-07 Final line search alpha, max atom move = 1 6.94565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.313 | 39.313 | 39.313 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.48 Output | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.05 Modify | 0.087991 | 0.087991 | 0.087991 | 0.0 | 0.20 Other | | 3.55 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20461168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20461168 -0.006529696 -0.006529696 -0.00036339784 0.00017533866 -1.2788957e-05 -0.0012527432 -0.006529696 0 20461200 -0.0065296965 -0.0065296965 -4.048818e-06 4.6607892e-05 1.8377915e-05 -7.7132261e-05 -0.0065296965 0 20461300 -0.0065296979 -0.0065296979 -1.4315501e-07 5.2992946e-08 -3.2072879e-08 -4.503851e-07 -0.0065296979 0 20461400 -0.0065296994 -0.0065296994 -1.3688885e-07 1.4486936e-08 3.6143333e-09 -4.2876782e-07 -0.0065296994 0 20461500 -0.0065297008 -0.0065297008 -1.3093477e-07 2.812231e-08 1.4971207e-08 -4.3589781e-07 -0.0065297008 0 20461600 -0.0065297022 -0.0065297022 -1.2518785e-07 4.1372342e-08 2.5822421e-08 -4.4275831e-07 -0.0065297022 0 20461700 -0.0065297036 -0.0065297036 -1.196405e-07 5.4143597e-08 3.6281526e-08 -4.4934662e-07 -0.0065297036 0 20461800 -0.006529705 -0.006529705 -1.1428547e-07 6.6452381e-08 4.6362394e-08 -4.556712e-07 -0.006529705 0 20461900 -0.0065297064 -0.0065297064 -1.0911581e-07 7.8314691e-08 5.6078136e-08 -4.6174025e-07 -0.0065297064 0 20462000 -0.0065297078 -0.0065297078 -1.0412481e-07 8.9745981e-08 6.5441396e-08 -4.6756179e-07 -0.0065297078 0 20462100 -0.0065297091 -0.0065297091 -9.9306021e-08 1.0076116e-07 7.4464388e-08 -4.7314361e-07 -0.0065297091 0 20462200 -0.0065297105 -0.0065297105 -9.4653251e-08 1.1137464e-07 8.3158903e-08 -4.7849329e-07 -0.0065297105 0 20462300 -0.0065297119 -0.0065297119 -9.0160568e-08 1.2160024e-07 9.1536266e-08 -4.8361821e-07 -0.0065297119 0 20462400 -0.0065297133 -0.0065297133 -8.5822232e-08 1.314514e-07 9.9607476e-08 -4.8852557e-07 -0.0065297133 0 20462500 -0.0065297146 -0.0065297146 -8.1632754e-08 1.4094101e-07 1.0738306e-07 -4.9322233e-07 -0.0065297146 0 20462600 -0.006529716 -0.006529716 -7.7586816e-08 1.5008154e-07 1.1487328e-07 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-0.0065297633 -0.0065297633 5.5199428e-09 3.2532911e-07 2.5880565e-07 -5.6757493e-07 -0.0065297633 0 20466400 -0.0065297646 -0.0065297646 6.6158707e-09 3.2724802e-07 2.6039253e-07 -5.6779294e-07 -0.0065297646 0 20466500 -0.0065297658 -0.0065297658 7.6748162e-09 3.2907695e-07 2.6190583e-07 -5.6795833e-07 -0.0065297658 0 20466600 -0.006529767 -0.006529767 8.6980096e-09 3.3081895e-07 2.6334806e-07 -5.6807297e-07 -0.006529767 0 20466700 -0.0065297682 -0.0065297682 9.6866154e-09 3.3247697e-07 2.6472161e-07 -5.6813873e-07 -0.0065297682 0 20466800 -0.0065297694 -0.0065297694 1.0641782e-08 3.3405386e-07 2.6602882e-07 -5.6815733e-07 -0.0065297694 0 20466900 -0.0065297706 -0.0065297706 1.1564609e-08 3.3555239e-07 2.6727196e-07 -5.6813052e-07 -0.0065297706 0 20467000 -0.0065297718 -0.0065297718 1.2456159e-08 3.3697522e-07 2.6845317e-07 -5.6805991e-07 -0.0065297718 0 20467100 -0.0065297729 -0.0065297729 1.3317467e-08 3.3832491e-07 2.6957458e-07 -5.679471e-07 -0.0065297729 0 20467200 -0.0065297741 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2.0468996e-08 3.4830666e-07 2.7791327e-07 -5.6481294e-07 -0.0065297847 0 20468200 -0.0065297858 -0.0065297858 2.1056111e-08 3.4899874e-07 2.7849671e-07 -5.6432712e-07 -0.0065297858 0 20468300 -0.006529787 -0.006529787 2.1622882e-08 3.4964253e-07 2.7904063e-07 -5.6381452e-07 -0.006529787 0 20468400 -0.0065297881 -0.0065297881 2.2169975e-08 3.5023971e-07 2.795464e-07 -5.6327618e-07 -0.0065297881 0 20468500 -0.0065297893 -0.0065297893 2.269801e-08 3.5079184e-07 2.800153e-07 -5.6271311e-07 -0.0065297893 0 20468600 -0.0065297904 -0.0065297904 2.3207615e-08 3.5130048e-07 2.8044861e-07 -5.6212624e-07 -0.0065297904 0 20468700 -0.0065297916 -0.0065297916 2.369938e-08 3.5176711e-07 2.8084751e-07 -5.6151649e-07 -0.0065297916 0 20468800 -0.0065297927 -0.0065297927 2.4173888e-08 3.5219319e-07 2.8121324e-07 -5.6088476e-07 -0.0065297927 0 20468900 -0.0065297938 -0.0065297938 2.4631663e-08 3.5258007e-07 2.8154685e-07 -5.6023193e-07 -0.0065297938 0 20469000 -0.006529795 -0.006529795 2.5073273e-08 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2.8334318e-07 -5.5271241e-07 -0.006529805 0 20470000 -0.0065298061 -0.0065298061 2.8705425e-08 3.5460393e-07 2.8338893e-07 -5.5187659e-07 -0.0065298061 0 20470100 -0.0065298072 -0.0065298072 2.8999761e-08 3.5461366e-07 2.8341361e-07 -5.5102799e-07 -0.0065298072 0 20470200 -0.0065298083 -0.0065298083 2.9283121e-08 3.5459857e-07 2.8341795e-07 -5.5016716e-07 -0.0065298083 0 20470300 -0.0065298094 -0.0065298094 2.9555851e-08 3.5455954e-07 2.8340267e-07 -5.4929466e-07 -0.0065298094 0 20470400 -0.0065298105 -0.0065298105 2.9818295e-08 3.5449741e-07 2.8336845e-07 -5.4841098e-07 -0.0065298105 0 20470500 -0.0065298116 -0.0065298116 3.0070773e-08 3.5441298e-07 2.8331595e-07 -5.4751662e-07 -0.0065298116 0 20470600 -0.0065298127 -0.0065298127 3.0313596e-08 3.5430705e-07 2.832458e-07 -5.4661206e-07 -0.0065298127 0 20470700 -0.0065298138 -0.0065298138 3.0547077e-08 3.5418037e-07 2.8315865e-07 -5.4569778e-07 -0.0065298138 0 20470800 -0.0065298149 -0.0065298149 3.0771503e-08 3.5403368e-07 2.8305506e-07 -5.4477422e-07 -0.0065298149 0 20470900 -0.0065298159 -0.0065298159 3.0987158e-08 3.5386766e-07 2.8293563e-07 -5.4384182e-07 -0.0065298159 0 20471000 -0.006529817 -0.006529817 3.1194321e-08 3.5368303e-07 2.8280093e-07 -5.4290099e-07 -0.006529817 0 20471100 -0.0065298181 -0.0065298181 3.1393255e-08 3.5348043e-07 2.8265147e-07 -5.4195213e-07 -0.0065298181 0 20471168 -0.0065298188 -0.0065298188 3.1523963e-08 3.5333273e-07 2.8254168e-07 -5.4130252e-07 -0.0065298188 0 Loop time of 43.8834 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065296959949 -0.00652981880192 -0.00652981881263 Force two-norm initial, final = 5.0534e-06 3.27259e-06 Force max component initial, final = 3.32045e-06 5.78428e-07 Final line search alpha, max atom move = 1 5.78428e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.321 | 39.321 | 39.321 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9621 | 0.9621 | 0.9621 | 0.0 | 2.19 Output | 0.0031281 | 0.0031281 | 0.0031281 | 0.0 | 0.01 Modify | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.16 Other | | 3.526 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20471168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20471168 -0.0065305042 -0.0065305042 -0.0010448604 0.00092557065 -8.3832003e-06 -0.0040517686 -0.0065305042 0 20471200 -0.0065305053 -0.0065305053 -1.2131043e-05 0.00018128337 4.0379495e-05 -0.00025805599 -0.0065305053 0 20471300 -0.0065305067 -0.0065305067 -8.0327442e-07 -1.3719665e-06 -1.521889e-06 4.8403217e-07 -0.0065305067 0 20471400 -0.006530508 -0.006530508 -7.786076e-07 -1.5626917e-06 -1.3335053e-06 5.6037421e-07 -0.006530508 0 20471500 -0.0065305093 -0.0065305093 -7.5506865e-07 -1.5125599e-06 -1.2898743e-06 5.3722824e-07 -0.0065305093 0 20471600 -0.0065305106 -0.0065305106 -7.3232617e-07 -1.4634276e-06 -1.248078e-06 5.1452706e-07 -0.0065305106 0 20471700 -0.0065305118 -0.0065305118 -7.1034949e-07 -1.4157953e-06 -1.2075635e-06 4.923104e-07 -0.0065305118 0 20471800 -0.006530513 -0.006530513 -6.8910932e-07 -1.3696169e-06 -1.1682884e-06 4.7057734e-07 -0.006530513 0 20471900 -0.0065305143 -0.0065305143 -6.6857767e-07 -1.3248461e-06 -1.130213e-06 4.4932604e-07 -0.0065305143 0 20472000 -0.0065305154 -0.0065305154 -6.4872774e-07 -1.2814381e-06 -1.093299e-06 4.2855381e-07 -0.0065305154 0 20472100 -0.0065305166 -0.0065305166 -6.2953391e-07 -1.2393497e-06 -1.0575093e-06 4.082572e-07 -0.0065305166 0 20472200 -0.0065305178 -0.0065305178 -6.1097164e-07 -1.1985389e-06 -1.0228081e-06 3.8843211e-07 -0.0065305178 0 20472300 -0.0065305189 -0.0065305189 -5.9301746e-07 -1.1589655e-06 -9.8916074e-07 3.6907387e-07 -0.0065305189 0 20472400 -0.00653052 -0.00653052 -5.7564885e-07 -1.1205901e-06 -9.5653372e-07 3.5017725e-07 -0.00653052 0 20472500 -0.0065305211 -0.0065305211 -5.5884428e-07 -1.0833748e-06 -9.248946e-07 3.317366e-07 -0.0065305211 0 20472600 -0.0065305222 -0.0065305222 -5.425831e-07 -1.0472831e-06 -8.9421206e-07 3.1374584e-07 -0.0065305222 0 20472700 -0.0065305233 -0.0065305233 -5.2684552e-07 -1.0122794e-06 -8.6445575e-07 2.9619854e-07 -0.0065305233 0 20472800 -0.0065305244 -0.0065305244 -5.1161257e-07 -9.7832934e-07 -8.3559635e-07 2.7908799e-07 -0.0065305244 0 20472900 -0.0065305255 -0.0065305255 -4.9686603e-07 -9.4539982e-07 -8.0760548e-07 2.624072e-07 -0.0065305255 0 20473000 -0.0065305265 -0.0065305265 -4.8258846e-07 -9.1345865e-07 -7.8045571e-07 2.4614897e-07 -0.0065305265 0 20473100 -0.0065305275 -0.0065305275 -4.6876311e-07 -8.8247477e-07 -7.541205e-07 2.3030594e-07 -0.0065305275 0 20473200 -0.0065305286 -0.0065305286 -4.553739e-07 -8.5241811e-07 -7.2857417e-07 2.1487057e-07 -0.0065305286 0 20473300 -0.0065305296 -0.0065305296 -4.4240541e-07 -8.2325956e-07 -7.0379189e-07 1.9983523e-07 -0.0065305296 0 20473400 -0.0065305306 -0.0065305306 -4.2984279e-07 -7.9497095e-07 -6.7974961e-07 1.8519218e-07 -0.0065305306 0 20473500 -0.0065305316 -0.0065305316 -4.1767185e-07 -7.6752504e-07 -6.5642412e-07 1.7093362e-07 -0.0065305316 0 20473600 -0.0065305326 -0.0065305326 -4.0587888e-07 -7.4089548e-07 -6.337929e-07 1.5705175e-07 -0.0065305326 0 20473700 -0.0065305336 -0.0065305336 -3.9445076e-07 -7.1505674e-07 -6.1183423e-07 1.4353868e-07 -0.0065305336 0 20473800 -0.0065305346 -0.0065305346 -3.8337485e-07 -6.8998413e-07 -5.9052701e-07 1.3038658e-07 -0.0065305346 0 20473900 -0.0065305355 -0.0065305355 -3.7263904e-07 -6.6565379e-07 -5.6985093e-07 1.1758759e-07 -0.0065305355 0 20474000 -0.0065305365 -0.0065305365 -3.6223164e-07 -6.4204258e-07 -5.4978626e-07 1.0513392e-07 -0.0065305365 0 20474100 -0.0065305375 -0.0065305375 -3.5214142e-07 -6.1912813e-07 -5.3031393e-07 9.3017813e-08 -0.0065305375 0 20474200 -0.0065305384 -0.0065305384 -3.4235759e-07 -5.9688879e-07 -5.1141552e-07 8.1231542e-08 -0.0065305384 0 20474300 -0.0065305393 -0.0065305393 -3.3286976e-07 -5.753036e-07 -4.9307316e-07 6.9767493e-08 -0.0065305393 0 20474400 -0.0065305403 -0.0065305403 -3.2366793e-07 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-0.0065305564 -1.9750639e-07 -2.6601219e-07 -2.3024544e-07 -9.6261541e-08 -0.0065305564 0 20476300 -0.0065305572 -0.0065305572 -1.9225708e-07 -2.5400495e-07 -2.2004082e-07 -1.0272547e-07 -0.0065305572 0 20476400 -0.0065305581 -0.0065305581 -1.8715541e-07 -2.4233841e-07 -2.1012556e-07 -1.0900225e-07 -0.0065305581 0 20476500 -0.0065305589 -0.0065305589 -1.8219674e-07 -2.3100231e-07 -2.0049093e-07 -1.1509697e-07 -0.0065305589 0 20476600 -0.0065305598 -0.0065305598 -1.7737659e-07 -2.1998673e-07 -1.9112852e-07 -1.2101453e-07 -0.0065305598 0 20476700 -0.0065305606 -0.0065305606 -1.7269066e-07 -2.0928206e-07 -1.8203013e-07 -1.2675978e-07 -0.0065305606 0 20476800 -0.0065305614 -0.0065305614 -1.6813474e-07 -1.9887896e-07 -1.7318785e-07 -1.3233741e-07 -0.0065305614 0 20476900 -0.0065305623 -0.0065305623 -1.6370482e-07 -1.8876844e-07 -1.6459403e-07 -1.3775199e-07 -0.0065305623 0 20477000 -0.0065305631 -0.0065305631 -1.5939701e-07 -1.7894175e-07 -1.5624124e-07 -1.4300803e-07 -0.0065305631 0 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-0.0065305705 0 20478000 -0.0065305713 -0.0065305713 -1.2226559e-07 -9.4549843e-08 -8.4495396e-08 -1.8775154e-07 -0.0065305713 0 20478100 -0.0065305721 -0.0065305721 -1.1907822e-07 -8.7341498e-08 -7.836596e-08 -1.9152721e-07 -0.0065305721 0 20478200 -0.006530573 -0.006530573 -1.1597522e-07 -8.0331264e-08 -7.2404738e-08 -1.9518967e-07 -0.006530573 0 20478300 -0.0065305738 -0.0065305738 -1.1295409e-07 -7.3513368e-08 -6.6606842e-08 -1.9874207e-07 -0.0065305738 0 20478400 -0.0065305746 -0.0065305746 -1.1001239e-07 -6.688221e-08 -6.0967498e-08 -2.0218746e-07 -0.0065305746 0 20478500 -0.0065305754 -0.0065305754 -1.0714776e-07 -6.0432345e-08 -5.5482101e-08 -2.0552884e-07 -0.0065305754 0 20478600 -0.0065305762 -0.0065305762 -1.0435795e-07 -5.4158547e-08 -5.014619e-08 -2.0876912e-07 -0.0065305762 0 20478700 -0.006530577 -0.006530577 -1.0164074e-07 -4.8055701e-08 -4.4955441e-08 -2.1191109e-07 -0.006530577 0 20478800 -0.0065305777 -0.0065305777 -9.8994021e-08 -4.2118873e-08 -3.9905668e-08 -2.1495752e-07 -0.0065305777 0 20478900 -0.0065305785 -0.0065305785 -9.6415704e-08 -3.6343271e-08 -3.499278e-08 -2.1791106e-07 -0.0065305785 0 20479000 -0.0065305793 -0.0065305793 -9.3903817e-08 -3.072427e-08 -3.021287e-08 -2.2077431e-07 -0.0065305793 0 20479100 -0.0065305801 -0.0065305801 -9.14564e-08 -2.5257335e-08 -2.5562077e-08 -2.2354979e-07 -0.0065305801 0 20479200 -0.0065305809 -0.0065305809 -8.9071617e-08 -1.9938146e-08 -2.1036748e-08 -2.2623996e-07 -0.0065305809 0 20479300 -0.0065305817 -0.0065305817 -8.6747645e-08 -1.4762484e-08 -1.6633277e-08 -2.2884718e-07 -0.0065305817 0 20479400 -0.0065305825 -0.0065305825 -8.4482715e-08 -9.7262128e-09 -1.2348172e-08 -2.3137376e-07 -0.0065305825 0 20479500 -0.0065305833 -0.0065305833 -8.2275152e-08 -4.8254e-09 -8.1780941e-09 -2.3382196e-07 -0.0065305833 0 20479600 -0.006530584 -0.006530584 -8.0123289e-08 -5.6165582e-11 -4.1197419e-09 -2.3619396e-07 -0.006530584 0 20479700 -0.0065305848 -0.0065305848 -7.8025548e-08 4.5852033e-09 -1.6995461e-10 -2.3849189e-07 -0.0065305848 0 20479800 -0.0065305856 -0.0065305856 -7.5980382e-08 9.1023349e-09 3.6743199e-09 -2.407178e-07 -0.0065305856 0 20479900 -0.0065305864 -0.0065305864 -7.3986296e-08 1.3498735e-08 7.4160843e-09 -2.4287371e-07 -0.0065305864 0 20480000 -0.0065305871 -0.0065305871 -7.204185e-08 1.7777794e-08 1.1058211e-08 -2.4496155e-07 -0.0065305871 0 20480100 -0.0065305879 -0.0065305879 -7.0145631e-08 2.1942841e-08 1.4603511e-08 -2.4698324e-07 -0.0065305879 0 20480200 -0.0065305887 -0.0065305887 -6.8296278e-08 2.5997052e-08 1.8054699e-08 -2.4894058e-07 -0.0065305887 0 20480300 -0.0065305894 -0.0065305894 -6.6492486e-08 2.9943532e-08 2.1414399e-08 -2.5083539e-07 -0.0065305894 0 20480400 -0.0065305902 -0.0065305902 -6.4732964e-08 3.3785304e-08 2.4685183e-08 -2.5266938e-07 -0.0065305902 0 20480500 -0.006530591 -0.006530591 -6.3016491e-08 3.752527e-08 2.7869515e-08 -2.5444426e-07 -0.006530591 0 20480600 -0.0065305917 -0.0065305917 -6.1341857e-08 4.1166267e-08 3.0969802e-08 -2.5616164e-07 -0.0065305917 0 20480700 -0.0065305925 -0.0065305925 -5.9707895e-08 4.4711066e-08 3.3988387e-08 -2.5782314e-07 -0.0065305925 0 20480800 -0.0065305932 -0.0065305932 -5.811349e-08 4.8162296e-08 3.6927517e-08 -2.5943028e-07 -0.0065305932 0 20480900 -0.006530594 -0.006530594 -5.6557551e-08 5.1522553e-08 3.9789389e-08 -2.609846e-07 -0.006530594 0 20481000 -0.0065305947 -0.0065305947 -5.5039004e-08 5.4794358e-08 4.2576137e-08 -2.6248751e-07 -0.0065305947 0 20481100 -0.0065305955 -0.0065305955 -5.3556835e-08 5.7980128e-08 4.5289822e-08 -2.6394046e-07 -0.0065305955 0 20481168 -0.006530596 -0.006530596 -5.2569232e-08 6.0098515e-08 4.709441e-08 -2.6490062e-07 -0.006530596 0 Loop time of 44.2953 on 1 procs for 10000 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653050415624 -0.00653059598951 -0.00653059599701 Force two-norm initial, final = 1.16224e-05 2.73854e-06 Force max component initial, final = 1.07392e-05 4.83584e-07 Final line search alpha, max atom move = 1 4.83584e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.89 | 39.89 | 39.89 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1899 | 1.1899 | 1.1899 | 0.0 | 2.69 Output | 0.023622 | 0.023622 | 0.023622 | 0.0 | 0.05 Modify | 0.092165 | 0.092165 | 0.092165 | 0.0 | 0.21 Other | | 3.1 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20481168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20481168 -0.0065317067 -0.0065317067 -0.0016940823 0.0010401915 0.00011289385 -0.0062353321 -0.0065317067 0 20481200 -0.0065317091 -0.0065317091 -1.9737423e-05 0.00023697106 9.6408908e-05 -0.00039259223 -0.0065317091 0 20481300 -0.006531711 -0.006531711 -1.4832628e-06 -2.6689459e-06 -2.7778802e-06 9.9703781e-07 -0.006531711 0 20481400 -0.0065317128 -0.0065317128 -1.439483e-06 -2.8588585e-06 -2.5870831e-06 1.1274925e-06 -0.0065317128 0 20481500 -0.0065317146 -0.0065317146 -1.3976634e-06 -2.7809387e-06 -2.5155111e-06 1.1034596e-06 -0.0065317146 0 20481600 -0.0065317163 -0.0065317163 -1.3572864e-06 -2.7047198e-06 -2.4465025e-06 1.0793633e-06 -0.0065317163 0 20481700 -0.006531718 -0.006531718 -1.3182935e-06 -2.6306981e-06 -2.3794927e-06 1.0553104e-06 -0.006531718 0 20481800 -0.0065317196 -0.0065317196 -1.2806292e-06 -2.5588085e-06 -2.3144196e-06 1.0313404e-06 -0.0065317196 0 20481900 -0.0065317212 -0.0065317212 -1.2442407e-06 -2.4889866e-06 -2.2512242e-06 1.0074887e-06 -0.0065317212 0 20482000 -0.0065317227 -0.0065317227 -1.2090774e-06 -2.42117e-06 -2.1898495e-06 9.8378726e-07 -0.0065317227 0 20482100 -0.0065317241 -0.0065317241 -1.1750913e-06 -2.3552984e-06 -2.1302403e-06 9.6026485e-07 -0.0065317241 0 20482200 -0.0065317255 -0.0065317255 -1.1422363e-06 -2.291313e-06 -2.0723431e-06 9.3694717e-07 -0.0065317255 0 20482300 -0.0065317269 -0.0065317269 -1.1104686e-06 -2.2291571e-06 -2.0161059e-06 9.1385721e-07 -0.0065317269 0 20482400 -0.0065317282 -0.0065317282 -1.0797463e-06 -2.1687757e-06 -1.9614787e-06 8.9101534e-07 -0.0065317282 0 20482500 -0.0065317295 -0.0065317295 -1.0500295e-06 -2.1101154e-06 -1.9084126e-06 8.6843961e-07 -0.0065317295 0 20482600 -0.0065317308 -0.0065317308 -1.0212798e-06 -2.0531245e-06 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-1.1420012e-06 5.019457e-07 -0.006531749 0 20484500 -0.0065317499 -0.0065317499 -6.183363e-07 -1.2291806e-06 -1.1119604e-06 4.8613205e-07 -0.0065317499 0 20484600 -0.0065317507 -0.0065317507 -6.0297906e-07 -1.1968484e-06 -1.082745e-06 4.7065625e-07 -0.0065317507 0 20484700 -0.0065317515 -0.0065317515 -5.8807263e-07 -1.1654016e-06 -1.0543307e-06 4.5551441e-07 -0.0065317515 0 20484800 -0.0065317523 -0.0065317523 -5.7360186e-07 -1.1348141e-06 -1.0266938e-06 4.4070233e-07 -0.0065317523 0 20484900 -0.0065317531 -0.0065317531 -5.5955214e-07 -1.1050606e-06 -9.9981148e-07 4.2621567e-07 -0.0065317531 0 20485000 -0.0065317539 -0.0065317539 -5.4590944e-07 -1.0761167e-06 -9.7366144e-07 4.1204986e-07 -0.0065317539 0 20485100 -0.0065317547 -0.0065317547 -5.3266022e-07 -1.0479587e-06 -9.4822218e-07 3.9820017e-07 -0.0065317547 0 20485200 -0.0065317554 -0.0065317554 -5.1979151e-07 -1.0205634e-06 -9.2347286e-07 3.8466171e-07 -0.0065317554 0 20485300 -0.0065317562 -0.0065317562 -5.0729078e-07 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-7.8397588e-07 -7.0976706e-07 2.6526234e-07 -0.0065317626 0 20486300 -0.0065317633 -0.0065317633 -4.000775e-07 -7.6363824e-07 -6.9139894e-07 2.5480467e-07 -0.0065317633 0 20486400 -0.006531764 -0.006531764 -3.9091859e-07 -7.4383616e-07 -6.735149e-07 2.445953e-07 -0.006531764 0 20486500 -0.0065317647 -0.0065317647 -3.8200873e-07 -7.2455421e-07 -6.5610097e-07 2.3462901e-07 -0.0065317647 0 20486600 -0.0065317653 -0.0065317653 -3.7334018e-07 -7.0577747e-07 -6.3914365e-07 2.2490057e-07 -0.0065317653 0 20486700 -0.006531766 -0.006531766 -3.6490543e-07 -6.8749142e-07 -6.2262978e-07 2.154049e-07 -0.006531766 0 20486800 -0.0065317667 -0.0065317667 -3.5669727e-07 -6.6968202e-07 -6.0654667e-07 2.0613688e-07 -0.0065317667 0 20486900 -0.0065317673 -0.0065317673 -3.4870869e-07 -6.523356e-07 -5.9088196e-07 1.970915e-07 -0.0065317673 0 20487000 -0.0065317679 -0.0065317679 -3.4093297e-07 -6.3543899e-07 -5.756237e-07 1.8826379e-07 -0.0065317679 0 20487100 -0.0065317686 -0.0065317686 -3.3336359e-07 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-1.5773438e-07 -2.352079e-07 -2.1427115e-07 -2.3724086e-08 -0.0065317895 0 20490800 -0.00653179 -0.00653179 -1.5472105e-07 -2.2862895e-07 -2.0833223e-07 -2.7201975e-08 -0.00653179 0 20490900 -0.0065317906 -0.0065317906 -1.5177616e-07 -2.2220165e-07 -2.0253023e-07 -3.0596593e-08 -0.0065317906 0 20491000 -0.0065317911 -0.0065317911 -1.4889786e-07 -2.1592201e-07 -1.9686153e-07 -3.3910037e-08 -0.0065317911 0 20491100 -0.0065317917 -0.0065317917 -1.4608438e-07 -2.0978615e-07 -1.9132264e-07 -3.7144328e-08 -0.0065317917 0 20491168 -0.006531792 -0.006531792 -1.4420734e-07 -2.0569397e-07 -1.8762861e-07 -3.9299447e-08 -0.006531792 0 Loop time of 43.8671 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653170673901 -0.00653179201042 -0.00653179201574 Force two-norm initial, final = 1.73415e-05 2.30543e-06 Force max component initial, final = 1.65253e-05 4.09041e-07 Final line search alpha, max atom move = 1 4.09041e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.564 | 39.564 | 39.564 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93366 | 0.93366 | 0.93366 | 0.0 | 2.13 Output | 0.0033348 | 0.0033348 | 0.0033348 | 0.0 | 0.01 Modify | 0.030884 | 0.030884 | 0.030884 | 0.0 | 0.07 Other | | 3.335 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20491168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20491168 -0.0065337555 -0.0065337555 -0.0029691025 0.00097552691 -0.0003734058 -0.0095094285 -0.0065337555 0 20491200 -0.0065337603 -0.0065337603 -3.3795826e-05 0.00033979395 0.00013300822 -0.00057418965 -0.0065337603 0 20491300 -0.0065337636 -0.0065337636 -2.2351553e-06 -3.6418524e-06 -4.1808394e-06 1.1172259e-06 -0.0065337636 0 20491400 -0.0065337667 -0.0065337667 -2.1711695e-06 -3.9421368e-06 -3.9063661e-06 1.3349944e-06 -0.0065337667 0 20491500 -0.0065337696 -0.0065337696 -2.1100268e-06 -3.8451922e-06 -3.8086528e-06 1.3237648e-06 -0.0065337696 0 20491600 -0.0065337725 -0.0065337725 -2.0510058e-06 -3.7500677e-06 -3.714327e-06 1.3113771e-06 -0.0065337725 0 20491700 -0.0065337752 -0.0065337752 -1.9940188e-06 -3.6575265e-06 -3.6225696e-06 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component initial, final = 2.51988e-05 3.44057e-07 Final line search alpha, max atom move = 1 3.44057e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95 | 0.95 | 0.95 | 0.0 | 2.18 Output | 0.0034029 | 0.0034029 | 0.0034029 | 0.0 | 0.01 Modify | 0.071802 | 0.071802 | 0.071802 | 0.0 | 0.16 Other | | 3.336 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20501168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20501168 -0.0065364262 -0.0065364262 -0.0038543885 0.0012911356 -0.00044142445 -0.012412877 -0.0065364262 0 20501200 -0.0065364343 -0.0065364343 -4.3780703e-05 0.00044674564 0.00017744636 -0.00075553411 -0.0065364343 0 20501300 -0.0065364394 -0.0065364394 -2.9349481e-06 -4.1391891e-06 -5.4868303e-06 8.2117513e-07 -0.0065364394 0 20501400 -0.0065364443 -0.0065364443 -2.8531356e-06 -4.5613785e-06 -5.1394159e-06 1.1413878e-06 -0.0065364443 0 20501500 -0.006536449 -0.006536449 -2.7749325e-06 -4.4575878e-06 -5.0204658e-06 1.1532561e-06 -0.006536449 0 20501600 -0.0065364535 -0.0065364535 -2.6994429e-06 -4.3553972e-06 -4.9055189e-06 1.1625876e-06 -0.0065364535 0 20501700 -0.0065364578 -0.0065364578 -2.626553e-06 -4.2558409e-06 -4.7935205e-06 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final = 3.28845e-05 3.57982e-07 Final line search alpha, max atom move = 1 3.57982e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.265 | 39.265 | 39.265 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0919 | 1.0919 | 1.0919 | 0.0 | 2.48 Output | 0.023708 | 0.023708 | 0.023708 | 0.0 | 0.05 Modify | 0.030853 | 0.030853 | 0.030853 | 0.0 | 0.07 Other | | 3.559 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20511168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20511168 -0.0065393593 -0.0065393593 -0.004146278 0.0016942246 -0.00030084704 -0.013832212 -0.0065393593 0 20511200 -0.0065393698 -0.0065393698 -4.7363127e-05 0.00051545937 0.00020053855 -0.00085808731 -0.0065393698 0 20511300 -0.006539377 -0.006539377 -3.5014605e-06 -4.1098396e-06 -6.6323501e-06 2.3780824e-07 -0.006539377 0 20511400 -0.0065393839 -0.0065393839 -3.405182e-06 -4.6287036e-06 -6.2245025e-06 6.3766023e-07 -0.0065393839 0 20511500 -0.0065393906 -0.0065393906 -3.3131104e-06 -4.5286962e-06 -6.0882811e-06 6.7764611e-07 -0.0065393906 0 20511600 -0.006539397 -0.006539397 -3.2242556e-06 -4.4299158e-06 -5.9565121e-06 7.1366095e-07 -0.006539397 0 20511700 -0.0065394031 -0.0065394031 -3.1384813e-06 -4.3336047e-06 -5.8279638e-06 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max component initial, final = 3.66329e-05 5.41769e-07 Final line search alpha, max atom move = 1 5.41769e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.746 | 39.746 | 39.746 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86746 | 0.86746 | 0.86746 | 0.0 | 1.97 Output | 0.0033875 | 0.0033875 | 0.0033875 | 0.0 | 0.01 Modify | 0.030879 | 0.030879 | 0.030879 | 0.0 | 0.07 Other | | 3.344 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20521168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20521168 -0.0065427496 -0.0065427496 -0.0046811104 0.001784717 -0.00027964008 -0.015548408 -0.0065427496 0 20521200 -0.006542763 -0.006542763 -5.3216835e-05 0.00057145836 0.00023821555 -0.00096932442 -0.006542763 0 20521300 -0.0065427727 -0.0065427727 -3.981099e-06 -3.6395328e-06 -7.6936485e-06 -6.1011575e-07 -0.0065427727 0 20521400 -0.006542782 -0.006542782 -3.8730802e-06 -4.2304477e-06 -7.2665118e-06 -1.2228109e-07 -0.006542782 0 20521500 -0.006542791 -0.006542791 -3.7697433e-06 -4.1428081e-06 -7.1157577e-06 -5.0664048e-08 -0.006542791 0 20521600 -0.0065427996 -0.0065427996 -3.6700317e-06 -4.0559511e-06 -6.9697037e-06 1.5559642e-08 -0.0065427996 0 20521700 -0.0065428078 -0.0065428078 -3.573791e-06 -3.9712338e-06 -6.827045e-06 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-0.0065430628 -0.0065430628 -6.4450552e-07 -8.4158054e-07 -1.4442867e-06 3.5235072e-07 -0.0065430628 0 20530800 -0.0065430638 -0.0065430638 -6.3583423e-07 -8.3044382e-07 -1.4249612e-06 3.4790238e-07 -0.0065430638 0 20530900 -0.0065430648 -0.0065430648 -6.2733536e-07 -8.1952002e-07 -1.4060075e-06 3.4352141e-07 -0.0065430648 0 20531000 -0.0065430658 -0.0065430658 -6.1900459e-07 -8.0880425e-07 -1.3874169e-06 3.3920734e-07 -0.0065430658 0 20531100 -0.0065430667 -0.0065430667 -6.1083776e-07 -7.9829175e-07 -1.3691812e-06 3.3495962e-07 -0.0065430667 0 20531168 -0.0065430674 -0.0065430674 -6.0537588e-07 -7.9125698e-07 -1.3569794e-06 3.3210878e-07 -0.0065430674 0 Loop time of 43.9257 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654274961047 -0.00654306737347 -0.0065430673829 Force two-norm initial, final = 4.263e-05 3.07135e-06 Force max component initial, final = 4.11632e-05 7.24515e-07 Final line search alpha, max atom move = 1 7.24515e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.394 | 39.394 | 39.394 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90862 | 0.90862 | 0.90862 | 0.0 | 2.07 Output | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.05 Modify | 0.071884 | 0.071884 | 0.071884 | 0.0 | 0.16 Other | | 3.528 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20531168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20531168 -0.0065463397 -0.0065463397 -0.0047771651 0.0022721959 6.6754482e-05 -0.016670446 -0.0065463397 0 20531200 -0.0065463556 -0.0065463556 -5.4327071e-05 0.00063269412 0.00026876722 -0.0010644425 -0.0065463556 0 20531300 -0.0065463676 -0.0065463676 -4.2532533e-06 -2.5907714e-06 -8.5596691e-06 -1.6093195e-06 -0.0065463676 0 20531400 -0.0065463792 -0.0065463792 -4.1394925e-06 -3.2804334e-06 -8.0993047e-06 -1.0387395e-06 -0.0065463792 0 20531500 -0.0065463903 -0.0065463903 -4.0306297e-06 -3.2142999e-06 -7.9391692e-06 -9.384201e-07 -0.0065463903 0 20531600 -0.006546401 -0.006546401 -3.9255958e-06 -3.1483062e-06 -7.7839046e-06 -8.4457658e-07 -0.006546401 0 20531700 -0.0065464114 -0.0065464114 -3.8242269e-06 -3.083977e-06 -7.6320859e-06 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-0.0065467494 -7.333227e-07 -7.0204518e-07 -1.7373062e-06 2.3938326e-07 -0.0065467494 0 20540800 -0.0065467509 -0.0065467509 -7.2400254e-07 -6.9332702e-07 -1.7152401e-06 2.3655951e-07 -0.0065467509 0 20540900 -0.0065467523 -0.0065467523 -7.148632e-07 -6.8477036e-07 -1.6935874e-06 2.3376816e-07 -0.0065467523 0 20541000 -0.0065467537 -0.0065467537 -7.0590024e-07 -6.763716e-07 -1.6723389e-06 2.3100976e-07 -0.0065467537 0 20541100 -0.0065467551 -0.0065467551 -6.971093e-07 -6.6812718e-07 -1.6514855e-06 2.2828481e-07 -0.0065467551 0 20541168 -0.006546756 -0.006546756 -6.9122756e-07 -6.6260738e-07 -1.6375265e-06 2.2645115e-07 -0.006546756 0 Loop time of 43.7 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654633972125 -0.00654675601505 -0.00654675602879 Force two-norm initial, final = 4.58888e-05 3.70638e-06 Force max component initial, final = 4.41156e-05 8.93051e-07 Final line search alpha, max atom move = 1 8.93051e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.478 | 39.478 | 39.478 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97715 | 0.97715 | 0.97715 | 0.0 | 2.24 Output | 0.0033228 | 0.0033228 | 0.0033228 | 0.0 | 0.01 Modify | 0.092116 | 0.092116 | 0.092116 | 0.0 | 0.21 Other | | 3.149 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20541168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20541168 -0.0065504871 -0.0065504871 -0.0053786 0.0015178945 -0.00010227789 -0.017551417 -0.0065504871 0 20541200 -0.0065505046 -0.0065505046 -6.0084098e-05 0.00060277795 0.00031847462 -0.0011015049 -0.0065505046 0 20541300 -0.0065505189 -0.0065505189 -4.3850975e-06 -1.3548748e-06 -9.1763448e-06 -2.6240729e-06 -0.0065505189 0 20541400 -0.0065505327 -0.0065505327 -4.2687884e-06 -1.9799729e-06 -8.8224278e-06 -2.0039646e-06 -0.0065505327 0 20541500 -0.0065505461 -0.0065505461 -4.1574013e-06 -1.9389066e-06 -8.6553398e-06 -1.8779574e-06 -0.0065505461 0 20541600 -0.0065505589 -0.0065505589 -4.049964e-06 -1.8977501e-06 -8.4928529e-06 -1.7592889e-06 -0.0065505589 0 20541700 -0.0065505713 -0.0065505713 -3.9463066e-06 -1.8577668e-06 -8.3338289e-06 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-0.0065512396 0 20550700 -0.0065512417 -0.0065512417 -8.1161048e-07 -4.4595333e-07 -2.0496406e-06 6.0762514e-08 -0.0065512417 0 20550800 -0.0065512438 -0.0065512438 -8.0186301e-07 -4.4080557e-07 -2.0247435e-06 5.9960035e-08 -0.0065512438 0 20550900 -0.0065512458 -0.0065512458 -7.923004e-07 -4.3575002e-07 -2.0003013e-06 5.9150074e-08 -0.0065512458 0 20551000 -0.0065512478 -0.0065512478 -7.8291813e-07 -4.3078462e-07 -1.9763041e-06 5.8334342e-08 -0.0065512478 0 20551100 -0.0065512498 -0.0065512498 -7.7371175e-07 -4.2590733e-07 -1.9527423e-06 5.7514435e-08 -0.0065512498 0 20551168 -0.0065512511 -0.0065512511 -7.6754971e-07 -4.2264013e-07 -1.9369643e-06 5.6955255e-08 -0.0065512511 0 Loop time of 43.6928 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065504870658 -0.00655125109638 -0.00655125111597 Force two-norm initial, final = 4.81481e-05 4.42525e-06 Force max component initial, final = 4.64271e-05 1.06637e-06 Final line search alpha, max atom move = 1 1.06637e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.329 | 39.329 | 39.329 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.039 | 1.039 | 1.039 | 0.0 | 2.38 Output | 0.023903 | 0.023903 | 0.023903 | 0.0 | 0.05 Modify | 0.051247 | 0.051247 | 0.051247 | 0.0 | 0.12 Other | | 3.25 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20551168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20551168 -0.0065550557 -0.0065550557 -0.0054038402 0.0011726367 0.00013160585 -0.017515763 -0.0065550557 0 20551200 -0.0065550735 -0.0065550735 -5.9643821e-05 0.00056440862 0.00035941866 -0.0011027587 -0.0065550735 0 20551300 -0.0065550893 -0.0065550893 -4.2145034e-06 1.7184014e-07 -9.4021028e-06 -3.4132475e-06 -0.0065550893 0 20551400 -0.0065551045 -0.0065551045 -4.1040224e-06 -3.855403e-07 -9.1541151e-06 -2.7724118e-06 -0.0065551045 0 20551500 -0.0065551192 -0.0065551192 -3.9981235e-06 -3.7293241e-07 -8.9868267e-06 -2.6346114e-06 -0.0065551192 0 20551600 -0.0065551334 -0.0065551334 -3.8960131e-06 -3.5996863e-07 -8.8237723e-06 -2.5042983e-06 -0.0065551334 0 20551700 -0.0065551472 -0.0065551472 -3.7975275e-06 -3.4764992e-07 -8.664096e-06 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-0.00655566517405 Force two-norm initial, final = 4.8114e-05 4.96167e-06 Force max component initial, final = 4.63101e-05 1.17919e-06 Final line search alpha, max atom move = 1 1.17919e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.394 | 39.394 | 39.394 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.062 | 1.062 | 1.062 | 0.0 | 2.44 Output | 0.0033453 | 0.0033453 | 0.0033453 | 0.0 | 0.01 Modify | 0.07158 | 0.07158 | 0.07158 | 0.0 | 0.16 Other | | 2.984 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20561168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20561168 -0.0065595606 -0.0065595606 -0.0054710319 0.00049193795 0.00020382958 -0.017108863 -0.0065595606 0 20561200 -0.0065595776 -0.0065595776 -5.9231675e-05 0.00049288728 0.00039688358 -0.0010674659 -0.0065595776 0 20561300 -0.0065595934 -0.0065595934 -3.7373618e-06 1.5632913e-06 -8.9740346e-06 -3.801342e-06 -0.0065595934 0 20561400 -0.0065596087 -0.0065596087 -3.640952e-06 1.1288048e-06 -8.8743252e-06 -3.1773357e-06 -0.0065596087 0 20561500 -0.0065596234 -0.0065596234 -3.5484261e-06 1.1151407e-06 -8.7160187e-06 -3.0444003e-06 -0.0065596234 0 20561600 -0.0065596377 -0.0065596377 -3.4592448e-06 1.101952e-06 -8.5613492e-06 -2.9183372e-06 -0.0065596377 0 20561700 -0.0065596516 -0.0065596516 -3.3732628e-06 1.0886245e-06 -8.409853e-06 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-7.8499544e-07 2.8643684e-07 -2.2342936e-06 -4.0712958e-07 -0.0065601967 0 20570800 -0.0065601997 -0.0065601997 -7.7690694e-07 2.8267552e-07 -2.2093529e-06 -4.0404341e-07 -0.0065601997 0 20570900 -0.0065602027 -0.0065602027 -7.6896298e-07 2.7898413e-07 -2.1848532e-06 -4.0101992e-07 -0.0065602027 0 20571000 -0.0065602057 -0.0065602057 -7.6116003e-07 2.753613e-07 -2.1607849e-06 -3.9805646e-07 -0.0065602057 0 20571100 -0.0065602086 -0.0065602086 -7.5349466e-07 2.7180565e-07 -2.1371391e-06 -3.9515053e-07 -0.0065602086 0 20571168 -0.0065602106 -0.0065602106 -7.483591e-07 2.694255e-07 -2.1212967e-06 -3.9320612e-07 -0.0065602106 0 Loop time of 43.6956 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655956055751 -0.00656021054599 -0.00656021057498 Force two-norm initial, final = 4.69746e-05 5.38387e-06 Force max component initial, final = 4.52132e-05 1.25762e-06 Final line search alpha, max atom move = 1 1.25762e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.245 | 39.245 | 39.245 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94429 | 0.94429 | 0.94429 | 0.0 | 2.16 Output | 0.0033548 | 0.0033548 | 0.0033548 | 0.0 | 0.01 Modify | 0.01052 | 0.01052 | 0.01052 | 0.0 | 0.02 Other | | 3.492 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20571168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20571168 -0.0065634715 -0.0065634715 -0.004501412 -0.00014551003 0.00095871143 -0.014317437 -0.0065634715 0 20571200 -0.0065634843 -0.0065634843 -4.8126387e-05 0.000319157 0.00043791839 -0.00090145455 -0.0065634843 0 20571300 -0.0065634978 -0.0065634978 -2.909269e-06 2.2082175e-06 -7.4927023e-06 -3.4433224e-06 -0.0065634978 0 20571400 -0.0065635109 -0.0065635109 -2.8364314e-06 2.0904466e-06 -7.6750872e-06 -2.9246535e-06 -0.0065635109 0 20571500 -0.0065635236 -0.0065635236 -2.7663354e-06 2.0592104e-06 -7.5392479e-06 -2.8189685e-06 -0.0065635236 0 20571600 -0.006563536 -0.006563536 -2.6988111e-06 2.0280538e-06 -7.4058852e-06 -2.7186019e-06 -0.006563536 0 20571700 -0.006563548 -0.006563548 -2.6337455e-06 1.9971901e-06 -7.275323e-06 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5.2928747e-07 -2.0029542e-06 -5.718226e-07 -0.0065640562 0 20580800 -0.0065640593 -0.0065640593 -6.7556093e-07 5.2298419e-07 -1.981717e-06 -5.6795004e-07 -0.0065640593 0 20580900 -0.0065640624 -0.0065640624 -6.6939858e-07 5.1679596e-07 -1.9608514e-06 -5.6414024e-07 -0.0065640624 0 20581000 -0.0065640654 -0.0065640654 -6.6334015e-07 5.1072036e-07 -1.9403498e-06 -5.6039103e-07 -0.0065640654 0 20581100 -0.0065640684 -0.0065640684 -6.5738313e-07 5.0475508e-07 -1.9202042e-06 -5.5670025e-07 -0.0065640684 0 20581168 -0.0065640705 -0.0065640705 -6.5338905e-07 5.0076053e-07 -1.9067048e-06 -5.5422289e-07 -0.0065640705 0 Loop time of 43.6078 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656347150292 -0.00656407042845 -0.00656407045832 Force two-norm initial, final = 3.96757e-05 5.46516e-06 Force max component initial, final = 3.78191e-05 1.24129e-06 Final line search alpha, max atom move = 1 1.24129e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.553 | 39.553 | 39.553 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96725 | 0.96725 | 0.96725 | 0.0 | 2.22 Output | 0.0033228 | 0.0033228 | 0.0033228 | 0.0 | 0.01 Modify | 0.030981 | 0.030981 | 0.030981 | 0.0 | 0.07 Other | | 3.054 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20581168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20581168 -0.0065665848 -0.0065665848 -0.0034383054 -0.0010974509 0.0015871892 -0.010804655 -0.0065665848 0 20581200 -0.0065665929 -0.0065665929 -3.6141818e-05 9.9507218e-05 0.00046870786 -0.00067664053 -0.0065665929 0 20581300 -0.0065666026 -0.0065666026 -1.9535379e-06 1.826281e-06 -5.1771968e-06 -2.5096981e-06 -0.0065666026 0 20581400 -0.006566612 -0.006566612 -1.9085157e-06 2.1124552e-06 -5.6934039e-06 -2.1445983e-06 -0.006566612 0 20581500 -0.0065666212 -0.0065666212 -1.8648642e-06 2.0788261e-06 -5.5934889e-06 -2.0799297e-06 -0.0065666212 0 20581600 -0.0065666302 -0.0065666302 -1.8228116e-06 2.044508e-06 -5.4944843e-06 -2.0184583e-06 -0.0065666302 0 20581700 -0.0065666389 -0.0065666389 -1.7822874e-06 2.0107072e-06 -5.3976497e-06 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-0.0065670508 -0.0065670508 -5.4368255e-07 5.3951289e-07 -1.5603168e-06 -6.102437e-07 -0.0065670508 0 20590800 -0.0065670536 -0.0065670536 -5.3940863e-07 5.3350495e-07 -1.5449923e-06 -6.0673856e-07 -0.0065670536 0 20590900 -0.0065670563 -0.0065670563 -5.352013e-07 5.2760624e-07 -1.5299321e-06 -6.03278e-07 -0.0065670563 0 20591000 -0.0065670591 -0.0065670591 -5.31059e-07 5.2181443e-07 -1.5151307e-06 -5.9986069e-07 -0.0065670591 0 20591100 -0.0065670619 -0.0065670619 -5.2698019e-07 5.1612727e-07 -1.5005825e-06 -5.9648535e-07 -0.0065670619 0 20591168 -0.0065670637 -0.0065670637 -5.2424212e-07 5.1231861e-07 -1.4908315e-06 -5.9421348e-07 -0.0065670637 0 Loop time of 43.781 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656658484375 -0.0065670636826 -0.00656706370985 Force two-norm initial, final = 3.06317e-05 5.21976e-06 Force max component initial, final = 2.85295e-05 1.13659e-06 Final line search alpha, max atom move = 1 1.13659e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83138 | 0.83138 | 0.83138 | 0.0 | 1.90 Output | 0.0032811 | 0.0032811 | 0.0032811 | 0.0 | 0.01 Modify | 0.047254 | 0.047254 | 0.047254 | 0.0 | 0.11 Other | | 3.402 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20591168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20591168 -0.0065685267 -0.0065685267 -0.0020036843 -0.0021405271 0.0023009519 -0.0061714778 -0.0065685267 0 20591200 -0.0065685306 -0.0065685306 -2.0776144e-05 -0.00016711146 0.0004853131 -0.00038053007 -0.0065685306 0 20591300 -0.006568536 -0.006568536 -1.0674515e-06 4.6726564e-07 -2.3520167e-06 -1.3176035e-06 -0.006568536 0 20591400 -0.0065685412 -0.0065685412 -1.0482624e-06 1.2435241e-06 -3.2462206e-06 -1.1420906e-06 -0.0065685412 0 20591500 -0.0065685464 -0.0065685464 -1.0290927e-06 1.2240487e-06 -3.1924984e-06 -1.1188284e-06 -0.0065685464 0 20591600 -0.0065685515 -0.0065685515 -1.0105761e-06 1.2026203e-06 -3.1376876e-06 -1.0966608e-06 -0.0065685515 0 20591700 -0.0065685565 -0.0065685565 -9.9268564e-07 1.1816009e-06 -3.0841336e-06 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initial, final = 1.62911e-05 9.38492e-07 Final line search alpha, max atom move = 1 9.38492e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.727 | 39.727 | 39.727 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89657 | 0.89657 | 0.89657 | 0.0 | 2.05 Output | 0.023805 | 0.023805 | 0.023805 | 0.0 | 0.05 Modify | 0.071668 | 0.071668 | 0.071668 | 0.0 | 0.16 Other | | 2.996 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20601168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20601168 -0.0065690773 -0.0065690773 -0.00035810561 -0.0031254941 0.0029967466 -0.00094556931 -0.0065690773 0 20601200 -0.0065690792 -0.0065690792 -3.7739568e-06 -0.00044280324 0.00048121485 -4.9733473e-05 -0.0065690792 0 20601300 -0.0065690816 -0.0065690816 -4.3608356e-07 -1.0685051e-06 2.5686864e-07 -4.9661423e-07 -0.0065690816 0 20601400 -0.0065690839 -0.0065690839 -4.3342604e-07 1.957784e-07 -9.9586371e-07 -5.0019282e-07 -0.0065690839 0 20601500 -0.0065690862 -0.0065690862 -4.2984423e-07 1.9605197e-07 -9.8746658e-07 -4.9811808e-07 -0.0065690862 0 20601600 -0.0065690885 -0.0065690885 -4.263304e-07 1.9289059e-07 -9.7588412e-07 -4.9599765e-07 -0.0065690885 0 20601700 -0.0065690907 -0.0065690907 -4.2288513e-07 1.897909e-07 -9.6453696e-07 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3.83004e-06 Force max component initial, final = 8.24913e-06 7.46807e-07 Final line search alpha, max atom move = 1 7.46807e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.376 | 39.376 | 39.376 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0199 | 1.0199 | 1.0199 | 0.0 | 2.33 Output | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.05 Modify | 0.083928 | 0.083928 | 0.083928 | 0.0 | 0.19 Other | | 3.247 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20611168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20611168 -0.0065680525 -0.0065680525 0.0015843298 -0.003613374 0.0036995233 0.0046668401 -0.0065680525 0 20611200 -0.0065680555 -0.0065680555 1.5801377e-05 -0.000677428 0.00043703115 0.00028780098 -0.0065680555 0 20611300 -0.0065680571 -0.0065680571 -8.8141514e-08 -1.6379085e-06 1.93059e-06 -5.5710597e-07 -0.0065680571 0 20611400 -0.0065680587 -0.0065680587 -8.9898015e-08 -2.0987278e-08 4.4364759e-07 -6.9235436e-07 -0.0065680587 0 20611500 -0.0065680603 -0.0065680603 -9.0499668e-08 -1.7473732e-08 4.2218297e-07 -6.7620825e-07 -0.0065680603 0 20611600 -0.0065680618 -0.0065680618 -9.1154011e-08 -1.8278241e-08 4.0542502e-07 -6.6060881e-07 -0.0065680618 0 20611700 -0.0065680633 -0.0065680633 -9.1857351e-08 -1.9089938e-08 3.8916653e-07 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two-norm initial, final = 1.88252e-05 2.92592e-06 Force max component initial, final = 1.23166e-05 5.53891e-07 Final line search alpha, max atom move = 1 5.53891e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0039 | 1.0039 | 1.0039 | 0.0 | 2.29 Output | 0.044183 | 0.044183 | 0.044183 | 0.0 | 0.10 Modify | 0.010581 | 0.010581 | 0.010581 | 0.0 | 0.02 Other | | 3.288 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20621168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20621168 -0.0065662284 -0.0065662284 0.0025168833 -0.0043209804 0.0038171464 0.0080544838 -0.0065662284 0 20621200 -0.0065662339 -0.0065662339 2.5278915e-05 -0.00083346055 0.00040460678 0.00050469051 -0.0065662339 0 20621300 -0.0065662368 -0.0065662368 7.5466041e-08 -7.3541661e-07 2.4206526e-06 -1.4588378e-06 -0.0065662368 0 20621400 -0.0065662395 -0.0065662395 7.6911884e-08 1.0684631e-06 7.9220089e-07 -1.6299284e-06 -0.0065662395 0 20621500 -0.0065662421 -0.0065662421 7.9136267e-08 1.0429019e-06 7.6557812e-07 -1.5710712e-06 -0.0065662421 0 20621600 -0.0065662445 -0.0065662445 8.0913849e-08 1.0133589e-06 7.4425798e-07 -1.5148753e-06 -0.0065662445 0 20621700 -0.0065662469 -0.0065662469 8.2279823e-08 9.8463151e-07 7.2351348e-07 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MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.693 | 39.693 | 39.693 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87304 | 0.87304 | 0.87304 | 0.0 | 1.99 Output | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.09 Modify | 0.067755 | 0.067755 | 0.067755 | 0.0 | 0.15 Other | | 3.179 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20631168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20631168 -0.0065683873 -0.0065683873 -0.0027669957 -0.00039711337 0.00071977771 -0.0086236514 -0.0065683873 0 20631200 -0.0065683913 -0.0065683913 -2.8225087e-05 0.00014168249 0.00031225658 -0.00053861433 -0.0065683913 0 20631300 -0.0065683941 -0.0065683941 -7.0498823e-07 -1.3277396e-06 -3.215699e-07 -4.6565517e-07 -0.0065683941 0 20631400 -0.0065683968 -0.0065683968 -6.8240859e-07 -1.1842078e-06 -6.6564723e-07 -1.9737073e-07 -0.0065683968 0 20631500 -0.0065683993 -0.0065683993 -6.6090305e-07 -1.1540297e-06 -6.4920578e-07 -1.7947365e-07 -0.0065683993 0 20631600 -0.0065684018 -0.0065684018 -6.4036767e-07 -1.1253554e-06 -6.326152e-07 -1.6313238e-07 -0.0065684018 0 20631700 -0.0065684041 -0.0065684041 -6.2075213e-07 -1.0975542e-06 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-1.4165782e-07 -2.147475e-07 -1.2903649e-07 -8.1189469e-08 -0.006568494 0 20640700 -0.0065684946 -0.0065684946 -1.4057642e-07 -2.1223502e-07 -1.276773e-07 -8.1816945e-08 -0.0065684946 0 20640800 -0.0065684952 -0.0065684952 -1.395179e-07 -2.0977886e-07 -1.2634795e-07 -8.2426887e-08 -0.0065684952 0 20640900 -0.0065684958 -0.0065684958 -1.3848155e-07 -2.0737749e-07 -1.2504762e-07 -8.3019544e-08 -0.0065684958 0 20641000 -0.0065684965 -0.0065684965 -1.3746674e-07 -2.0502947e-07 -1.2377554e-07 -8.3595226e-08 -0.0065684965 0 20641100 -0.0065684971 -0.0065684971 -1.3647285e-07 -2.0273338e-07 -1.2253095e-07 -8.4154207e-08 -0.0065684971 0 20641168 -0.0065684975 -0.0065684975 -1.3580863e-07 -2.01201e-07 -1.2169996e-07 -8.4524921e-08 -0.0065684975 0 Loop time of 43.8086 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065683873481 -0.00656849747875 -0.00656849748487 Force two-norm initial, final = 2.34845e-05 2.47538e-06 Force max component initial, final = 2.27647e-05 3.82734e-07 Final line search alpha, max atom move = 1 3.82734e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.316 | 39.316 | 39.316 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2037 | 1.2037 | 1.2037 | 0.0 | 2.75 Output | 0.0034065 | 0.0034065 | 0.0034065 | 0.0 | 0.01 Modify | 0.10426 | 0.10426 | 0.10426 | 0.0 | 0.24 Other | | 3.181 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20641168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20641168 -0.0065662891 -0.0065662891 0.0029074972 -0.0048513504 0.0043936967 0.0091801454 -0.0065662891 0 20641200 -0.006566296 -0.006566296 2.9054607e-05 -0.00093952565 0.00045965353 0.00056703594 -0.006566296 0 20641300 -0.0065662987 -0.0065662987 1.1662627e-07 1.2029778e-07 1.6981585e-06 -1.4685775e-06 -0.0065662987 0 20641400 -0.0065663013 -0.0065663013 1.186934e-07 2.1260225e-06 -1.3429486e-07 -1.6356474e-06 -0.0065663013 0 20641500 -0.0065663037 -0.0065663037 1.2123025e-07 2.0695319e-06 -1.3367785e-07 -1.5721633e-06 -0.0065663037 0 20641600 -0.006566306 -0.006566306 1.2325186e-07 2.0094215e-06 -1.2792944e-07 -1.5117365e-06 -0.006566306 0 20641700 -0.0065663081 -0.0065663081 1.248005e-07 1.9511197e-06 -1.2248282e-07 -1.4542354e-06 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-1.6367163e-07 -0.0065663716 0 20650800 -0.0065663719 -0.0065663719 -1.1784986e-08 1.4437553e-07 -1.8296804e-08 -1.6143369e-07 -0.0065663719 0 20650900 -0.0065663723 -0.0065663723 -1.2463959e-08 1.4003626e-07 -1.8176323e-08 -1.5925182e-07 -0.0065663723 0 20651000 -0.0065663726 -0.0065663726 -1.3126337e-08 1.3580432e-07 -1.8059053e-08 -1.5712428e-07 -0.0065663726 0 20651100 -0.0065663729 -0.0065663729 -1.3772507e-08 1.3167676e-07 -1.794487e-08 -1.5504941e-07 -0.0065663729 0 20651168 -0.0065663732 -0.0065663732 -1.4202843e-08 1.2892815e-07 -1.7868942e-08 -1.5366774e-07 -0.0065663732 0 Loop time of 43.9102 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065662891426 -0.00656637315077 -0.00656637315407 Force two-norm initial, final = 3.02267e-05 1.8164e-06 Force max component initial, final = 2.42292e-05 3.21042e-07 Final line search alpha, max atom move = 1 3.21042e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92714 | 0.92714 | 0.92714 | 0.0 | 2.11 Output | 0.019752 | 0.019752 | 0.019752 | 0.0 | 0.04 Modify | 0.051327 | 0.051327 | 0.051327 | 0.0 | 0.12 Other | | 3.248 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20651168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20651168 -0.0065638485 -0.0065638485 0.0033598163 -0.0048613307 0.0043482008 0.010592579 -0.0065638485 0 20651200 -0.006563857 -0.006563857 3.3732984e-05 -0.00096376244 0.00041895371 0.00064600768 -0.006563857 0 20651300 -0.0065638615 -0.0065638615 2.4077449e-07 2.5187119e-06 8.7389765e-07 -2.670286e-06 -0.0065638615 0 20651400 -0.0065638656 -0.0065638656 2.4556053e-07 4.4430828e-06 -9.0783811e-07 -2.798563e-06 -0.0065638656 0 20651500 -0.0065638696 -0.0065638696 2.5010878e-07 4.3229738e-06 -8.830474e-07 -2.6896001e-06 -0.0065638696 0 20651600 -0.0065638733 -0.0065638733 2.5379833e-07 4.2014035e-06 -8.5402543e-07 -2.5859831e-06 -0.0065638733 0 20651700 -0.0065638769 -0.0065638769 2.567028e-07 4.083672e-06 -8.2617102e-07 -2.4873926e-06 -0.0065638769 0 20651800 -0.0065638803 -0.0065638803 2.5889092e-07 3.9696626e-06 -7.9944276e-07 -2.393547e-06 -0.0065638803 0 20651900 -0.0065638835 -0.0065638835 2.6042622e-07 3.8592479e-06 -7.7378674e-07 -2.3041825e-06 -0.0065638835 0 20652000 -0.0065638865 -0.0065638865 2.613674e-07 3.7523056e-06 -7.4915199e-07 -2.2190514e-06 -0.0065638865 0 20652100 -0.0065638895 -0.0065638895 2.6176868e-07 3.6487173e-06 -7.2549035e-07 -2.1379209e-06 -0.0065638895 0 20652200 -0.0065638922 -0.0065638922 2.6168015e-07 3.5483693e-06 -7.0275622e-07 -2.0605726e-06 -0.0065638922 0 20652300 -0.0065638949 -0.0065638949 2.6114804e-07 3.4511517e-06 -6.809065e-07 -1.986801e-06 -0.0065638949 0 20652400 -0.0065638974 -0.0065638974 2.6021503e-07 3.3569587e-06 -6.5990036e-07 -1.9164133e-06 -0.0065638974 0 20652500 -0.0065638998 -0.0065638998 2.5892048e-07 3.2656883e-06 -6.3969916e-07 -1.8492277e-06 -0.0065638998 0 20652600 -0.0065639021 -0.0065639021 2.5730069e-07 3.1772422e-06 -6.2026632e-07 -1.7850738e-06 -0.0065639021 0 20652700 -0.0065639043 -0.0065639043 2.5538914e-07 3.0915254e-06 -6.0156713e-07 -1.7237909e-06 -0.0065639043 0 20652800 -0.0065639064 -0.0065639064 2.5321663e-07 3.0084465e-06 -5.8356874e-07 -1.6652279e-06 -0.0065639064 0 20652900 -0.0065639084 -0.0065639084 2.5081157e-07 2.9279173e-06 -5.6623997e-07 -1.6092427e-06 -0.0065639084 0 20653000 -0.0065639104 -0.0065639104 2.4820009e-07 2.8498527e-06 -5.4955126e-07 -1.5557012e-06 -0.0065639104 0 20653100 -0.0065639122 -0.0065639122 2.4540621e-07 2.7741707e-06 -5.3347454e-07 -1.5044775e-06 -0.0065639122 0 20653200 -0.006563914 -0.006563914 2.4245203e-07 2.7007919e-06 -5.1798319e-07 -1.4554526e-06 -0.006563914 0 20653300 -0.0065639157 -0.0065639157 2.3935785e-07 2.6296402e-06 -5.0305192e-07 -1.4085147e-06 -0.0065639157 0 20653400 -0.0065639173 -0.0065639173 2.361423e-07 2.5606417e-06 -4.8865669e-07 -1.3635581e-06 -0.0065639173 0 20653500 -0.0065639189 -0.0065639189 2.3282246e-07 2.4937254e-06 -4.7477469e-07 -1.3204834e-06 -0.0065639189 0 20653600 -0.0065639204 -0.0065639204 2.2941401e-07 2.4288227e-06 -4.613842e-07 -1.2791965e-06 -0.0065639204 0 20653700 -0.0065639218 -0.0065639218 2.2593128e-07 2.3658674e-06 -4.4846459e-07 -1.239609e-06 -0.0065639218 0 20653800 -0.0065639232 -0.0065639232 2.2238741e-07 2.3047956e-06 -4.3599621e-07 -1.2016372e-06 -0.0065639232 0 20653900 -0.0065639246 -0.0065639246 2.1879436e-07 2.2455456e-06 -4.2396042e-07 -1.1652021e-06 -0.0065639246 0 20654000 -0.0065639258 -0.0065639258 2.151631e-07 2.1880579e-06 -4.1233938e-07 -1.1302293e-06 -0.0065639258 0 20654100 -0.0065639271 -0.0065639271 2.115036e-07 2.1322751e-06 -4.0111619e-07 -1.0966481e-06 -0.0065639271 0 20654200 -0.0065639283 -0.0065639283 2.0782495e-07 2.0781417e-06 -3.9027471e-07 -1.0643922e-06 -0.0065639283 0 20654300 -0.0065639294 -0.0065639294 2.0413541e-07 2.0256042e-06 -3.7979955e-07 -1.0333984e-06 -0.0065639294 0 20654400 -0.0065639306 -0.0065639306 2.0044248e-07 1.9746108e-06 -3.6967607e-07 -1.0036073e-06 -0.0065639306 0 20654500 -0.0065639316 -0.0065639316 1.9675294e-07 1.9251117e-06 -3.5989029e-07 -9.7496264e-07 -0.0065639316 0 20654600 -0.0065639327 -0.0065639327 1.9307293e-07 1.8770587e-06 -3.5042887e-07 -9.4741105e-07 -0.0065639327 0 20654700 -0.0065639337 -0.0065639337 1.8940803e-07 1.8304053e-06 -3.412791e-07 -9.209021e-07 -0.0065639337 0 20654800 -0.0065639346 -0.0065639346 1.8576318e-07 1.7851064e-06 -3.3242883e-07 -8.9538804e-07 -0.0065639346 0 20654900 -0.0065639356 -0.0065639356 1.8214289e-07 1.7411188e-06 -3.2386647e-07 -8.7082364e-07 -0.0065639356 0 20655000 -0.0065639365 -0.0065639365 1.7855114e-07 1.6984004e-06 -3.1558096e-07 -8.47166e-07 -0.0065639365 0 20655100 -0.0065639374 -0.0065639374 1.7499155e-07 1.6569108e-06 -3.0756169e-07 -8.2437449e-07 -0.0065639374 0 20655200 -0.0065639383 -0.0065639383 1.7146725e-07 1.6166109e-06 -2.9979859e-07 -8.024106e-07 -0.0065639383 0 20655300 -0.0065639391 -0.0065639391 1.6798108e-07 1.577463e-06 -2.9228196e-07 -7.8123775e-07 -0.0065639391 0 20655400 -0.0065639399 -0.0065639399 1.645355e-07 1.5394304e-06 -2.8500257e-07 -7.6082129e-07 -0.0065639399 0 20655500 -0.0065639407 -0.0065639407 1.6113269e-07 1.5024779e-06 -2.7795157e-07 -7.4112828e-07 -0.0065639407 0 20655600 -0.0065639414 -0.0065639414 1.577745e-07 1.4665715e-06 -2.7112051e-07 -7.221275e-07 -0.0065639414 0 20655700 -0.0065639422 -0.0065639422 1.5446257e-07 1.4316782e-06 -2.6450128e-07 -7.0378925e-07 -0.0065639422 0 20655800 -0.0065639429 -0.0065639429 1.5119826e-07 1.3977663e-06 -2.5808614e-07 -6.8608534e-07 -0.0065639429 0 20655900 -0.0065639436 -0.0065639436 1.4798275e-07 1.3648049e-06 -2.5186765e-07 -6.6898896e-07 -0.0065639436 0 20656000 -0.0065639443 -0.0065639443 1.4481699e-07 1.3327643e-06 -2.458387e-07 -6.5247463e-07 -0.0065639443 0 20656100 -0.006563945 -0.006563945 1.4170176e-07 1.3016159e-06 -2.3999247e-07 -6.3651812e-07 -0.006563945 0 20656200 -0.0065639456 -0.0065639456 1.3863765e-07 1.2713318e-06 -2.3432244e-07 -6.2109639e-07 -0.0065639456 0 20656300 -0.0065639463 -0.0065639463 1.3562514e-07 1.2418852e-06 -2.2882233e-07 -6.0618748e-07 -0.0065639463 0 20656400 -0.0065639469 -0.0065639469 1.3266453e-07 1.2132502e-06 -2.2348614e-07 -5.9177051e-07 -0.0065639469 0 20656500 -0.0065639475 -0.0065639475 1.2975601e-07 1.1854018e-06 -2.1830812e-07 -5.778256e-07 -0.0065639475 0 20656600 -0.0065639481 -0.0065639481 1.2689968e-07 1.1583155e-06 -2.132827e-07 -5.6433378e-07 -0.0065639481 0 20656700 -0.0065639486 -0.0065639486 1.2409549e-07 1.1319681e-06 -2.0840461e-07 -5.51277e-07 -0.0065639486 0 20656800 -0.0065639492 -0.0065639492 1.2134334e-07 1.1063368e-06 -2.0366874e-07 -5.3863805e-07 -0.0065639492 0 20656900 -0.0065639498 -0.0065639498 1.18643e-07 1.0813997e-06 -1.990702e-07 -5.2640052e-07 -0.0065639498 0 20657000 -0.0065639503 -0.0065639503 1.1599419e-07 1.0571356e-06 -1.946043e-07 -5.1454876e-07 -0.0065639503 0 20657100 -0.0065639508 -0.0065639508 1.1339658e-07 1.0335241e-06 -1.9026649e-07 -5.0306782e-07 -0.0065639508 0 20657200 -0.0065639513 -0.0065639513 1.1084975e-07 1.0105452e-06 -1.8605248e-07 -4.9194344e-07 -0.0065639513 0 20657300 -0.0065639519 -0.0065639519 1.0835322e-07 9.8817975e-07 -1.8195808e-07 -4.8116202e-07 -0.0065639519 0 20657400 -0.0065639524 -0.0065639524 1.0590649e-07 9.6640928e-07 -1.7797927e-07 -4.7071054e-07 -0.0065639524 0 20657500 -0.0065639528 -0.0065639528 1.0350899e-07 9.4521579e-07 -1.741122e-07 -4.6057661e-07 -0.0065639528 0 20657600 -0.0065639533 -0.0065639533 1.0116014e-07 9.2458191e-07 -1.7035317e-07 -4.5074832e-07 -0.0065639533 0 20657700 -0.0065639538 -0.0065639538 9.8859306e-08 9.0449086e-07 -1.666986e-07 -4.4121434e-07 -0.0065639538 0 20657800 -0.0065639542 -0.0065639542 9.6605834e-08 8.849264e-07 -1.6314507e-07 -4.3196382e-07 -0.0065639542 0 20657900 -0.0065639547 -0.0065639547 9.4399028e-08 8.6587275e-07 -1.5968929e-07 -4.2298638e-07 -0.0065639547 0 20658000 -0.0065639551 -0.0065639551 9.2238198e-08 8.4731472e-07 -1.5632804e-07 -4.1427209e-07 -0.0065639551 0 20658100 -0.0065639556 -0.0065639556 9.0122623e-08 8.2923759e-07 -1.5305829e-07 -4.0581143e-07 -0.0065639556 0 20658200 -0.006563956 -0.006563956 8.8051563e-08 8.1162708e-07 -1.4987709e-07 -3.975953e-07 -0.006563956 0 20658300 -0.0065639564 -0.0065639564 8.6024275e-08 7.9446941e-07 -1.4678158e-07 -3.89615e-07 -0.0065639564 0 20658400 -0.0065639568 -0.0065639568 8.404e-08 7.7775123e-07 -1.4376905e-07 -3.8186218e-07 -0.0065639568 0 20658500 -0.0065639572 -0.0065639572 8.2097984e-08 7.6145959e-07 -1.4083684e-07 -3.7432881e-07 -0.0065639572 0 20658600 -0.0065639576 -0.0065639576 8.0197447e-08 7.45582e-07 -1.3798242e-07 -3.6700723e-07 -0.0065639576 0 20658700 -0.006563958 -0.006563958 7.8337624e-08 7.3010633e-07 -1.3520335e-07 -3.5989011e-07 -0.006563958 0 20658800 -0.0065639584 -0.0065639584 7.6517745e-08 7.1502086e-07 -1.3249725e-07 -3.5297038e-07 -0.0065639584 0 20658900 -0.0065639588 -0.0065639588 7.4737041e-08 7.0031424e-07 -1.2986185e-07 -3.4624126e-07 -0.0065639588 0 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-0.0065639623 -0.0065639623 5.8917556e-08 5.7182842e-07 -1.0694934e-07 -2.881264e-07 -0.0065639623 0 20660000 -0.0065639627 -0.0065639627 5.7518156e-08 5.6063438e-07 -1.0496236e-07 -2.8311755e-07 -0.0065639627 0 20660100 -0.006563963 -0.006563963 5.6149115e-08 5.4970782e-07 -1.0302422e-07 -2.7823626e-07 -0.006563963 0 20660200 -0.0065639633 -0.0065639633 5.4809749e-08 5.3904124e-07 -1.011335e-07 -2.7347849e-07 -0.0065639633 0 20660300 -0.0065639636 -0.0065639636 5.3499402e-08 5.2862735e-07 -9.928879e-08 -2.6884035e-07 -0.0065639636 0 20660400 -0.0065639639 -0.0065639639 5.2217409e-08 5.1845909e-07 -9.748876e-08 -2.6431811e-07 -0.0065639639 0 20660500 -0.0065639642 -0.0065639642 5.096313e-08 5.0852965e-07 -9.5732108e-08 -2.5990815e-07 -0.0065639642 0 20660600 -0.0065639645 -0.0065639645 4.9735944e-08 4.9883239e-07 -9.4017553e-08 -2.55607e-07 -0.0065639645 0 20660700 -0.0065639648 -0.0065639648 4.8535218e-08 4.8936088e-07 -9.2343901e-08 -2.5141133e-07 -0.0065639648 0 20660800 -0.0065639651 -0.0065639651 4.7360357e-08 4.8010893e-07 -9.0709969e-08 -2.4731789e-07 -0.0065639651 0 20660900 -0.0065639654 -0.0065639654 4.6210756e-08 4.7107047e-07 -8.9114618e-08 -2.4332358e-07 -0.0065639654 0 20661000 -0.0065639657 -0.0065639657 4.5085824e-08 4.6223964e-07 -8.7556746e-08 -2.3942542e-07 -0.0065639657 0 20661100 -0.006563966 -0.006563966 4.3985008e-08 4.536108e-07 -8.6035281e-08 -2.356205e-07 -0.006563966 0 20661168 -0.0065639662 -0.0065639662 4.3249941e-08 4.4785575e-07 -8.5020957e-08 -2.3308497e-07 -0.0065639662 0 Loop time of 43.7139 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065638485152 -0.00656396619478 -0.00656396619762 Force two-norm initial, final = 3.3539e-05 1.68541e-06 Force max component initial, final = 2.7962e-05 2.69987e-07 Final line search alpha, max atom move = 1 2.69987e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0109 | 1.0109 | 1.0109 | 0.0 | 2.31 Output | 0.031461 | 0.031461 | 0.031461 | 0.0 | 0.07 Modify | 0.051283 | 0.051283 | 0.051283 | 0.0 | 0.12 Other | | 3.218 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20661168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20661168 -0.0065615906 -0.0065615906 0.0031824362 -0.0044171457 0.0034583747 0.01050608 -0.0065615906 0 20661200 -0.0065615985 -0.0065615985 3.2233284e-05 -0.00086065592 0.00031035229 0.00064700348 -0.0065615985 0 20661300 -0.0065616032 -0.0065616032 3.9327489e-07 4.3483383e-06 -2.6123713e-08 -3.1423899e-06 -0.0065616032 0 20661400 -0.0065616076 -0.0065616076 3.9471456e-07 5.9277087e-06 -1.4963519e-06 -3.2472131e-06 -0.0065616076 0 20661500 -0.0065616118 -0.0065616118 3.955646e-07 5.7663243e-06 -1.4540801e-06 -3.1255503e-06 -0.0065616118 0 20661600 -0.0065616158 -0.0065616158 3.9566236e-07 5.6057275e-06 -1.4089735e-06 -3.0097669e-06 -0.0065616158 0 20661700 -0.0065616196 -0.0065616196 3.9508099e-07 5.4503302e-06 -1.3655968e-06 -2.8994905e-06 -0.0065616196 0 20661800 -0.0065616232 -0.0065616232 3.9388719e-07 5.2999598e-06 -1.3238838e-06 -2.7944145e-06 -0.0065616232 0 20661900 -0.0065616267 -0.0065616267 3.9214232e-07 5.1544377e-06 -1.2837589e-06 -2.6942519e-06 -0.0065616267 0 20662000 -0.0065616299 -0.0065616299 3.8990285e-07 5.0135924e-06 -1.2451506e-06 -2.5987332e-06 -0.0065616299 0 20662100 -0.0065616331 -0.0065616331 3.8722076e-07 4.8772586e-06 -1.207991e-06 -2.5076053e-06 -0.0065616331 0 20662200 -0.006561636 -0.006561636 3.8414379e-07 4.7452777e-06 -1.1722159e-06 -2.4206304e-06 -0.006561636 0 20662300 -0.0065616389 -0.0065616389 3.8071581e-07 4.6174969e-06 -1.1377642e-06 -2.3375852e-06 -0.0065616389 0 20662400 -0.0065616416 -0.0065616416 3.7697714e-07 4.4937691e-06 -1.1045779e-06 -2.2582598e-06 -0.0065616416 0 20662500 -0.0065616442 -0.0065616442 3.7296473e-07 4.373953e-06 -1.0726022e-06 -2.1824566e-06 -0.0065616442 0 20662600 -0.0065616467 -0.0065616467 3.6871252e-07 4.2579125e-06 -1.0417847e-06 -2.1099902e-06 -0.0065616467 0 20662700 -0.0065616491 -0.0065616491 3.6425157e-07 4.1455164e-06 -1.012076e-06 -2.0406857e-06 -0.0065616491 0 20662800 -0.0065616514 -0.0065616514 3.5961037e-07 4.0366388e-06 -9.8342887e-07 -1.9743788e-06 -0.0065616514 0 20662900 -0.0065616535 -0.0065616535 3.5481495e-07 3.9311582e-06 -9.5579849e-07 -1.9109148e-06 -0.0065616535 0 20663000 -0.0065616556 -0.0065616556 3.4988915e-07 3.8289577e-06 -9.2914224e-07 -1.850148e-06 -0.0065616556 0 20663100 -0.0065616577 -0.0065616577 3.4485469e-07 3.7299246e-06 -9.0341958e-07 -1.791941e-06 -0.0065616577 0 20663200 -0.0065616596 -0.0065616596 3.3973144e-07 3.6339507e-06 -8.7859189e-07 -1.7361645e-06 -0.0065616596 0 20663300 -0.0065616614 -0.0065616614 3.3453749e-07 3.5409314e-06 -8.5462243e-07 -1.6826965e-06 -0.0065616614 0 20663400 -0.0065616632 -0.0065616632 3.2928931e-07 3.4507662e-06 -8.3147622e-07 -1.6314221e-06 -0.0065616632 0 20663500 -0.0065616649 -0.0065616649 3.2400185e-07 3.3633582e-06 -8.0911987e-07 -1.5822328e-06 -0.0065616649 0 20663600 -0.0065616666 -0.0065616666 3.1868873e-07 3.278614e-06 -7.875216e-07 -1.5350261e-06 -0.0065616666 0 20663700 -0.0065616682 -0.0065616682 3.1336225e-07 3.1964435e-06 -7.6665113e-07 -1.4897056e-06 -0.0065616682 0 20663800 -0.0065616697 -0.0065616697 3.0803357e-07 3.1167602e-06 -7.4647952e-07 -1.44618e-06 -0.0065616697 0 20663900 -0.0065616712 -0.0065616712 3.0271273e-07 3.0394804e-06 -7.2697921e-07 -1.404363e-06 -0.0065616712 0 20664000 -0.0065616726 -0.0065616726 2.9740881e-07 2.9645237e-06 -7.0812388e-07 -1.3641733e-06 -0.0065616726 0 20664100 -0.006561674 -0.006561674 2.9212998e-07 2.8918123e-06 -6.8988839e-07 -1.325534e-06 -0.006561674 0 20664200 -0.0065616753 -0.0065616753 2.8688352e-07 2.8212714e-06 -6.7224875e-07 -1.2883721e-06 -0.0065616753 0 20664300 -0.0065616766 -0.0065616766 2.8167598e-07 2.7528289e-06 -6.5518204e-07 -1.252619e-06 -0.0065616766 0 20664400 -0.0065616778 -0.0065616778 2.7651318e-07 2.6864152e-06 -6.3866632e-07 -1.2182094e-06 -0.0065616778 0 20664500 -0.006561679 -0.006561679 2.7140029e-07 2.6219632e-06 -6.2268068e-07 -1.1850816e-06 -0.006561679 0 20664600 -0.0065616802 -0.0065616802 2.6634186e-07 2.5594081e-06 -6.072051e-07 -1.1531774e-06 -0.0065616802 0 20664700 -0.0065616813 -0.0065616813 2.6134191e-07 2.4986876e-06 -5.922204e-07 -1.1224415e-06 -0.0065616813 0 20664800 -0.0065616824 -0.0065616824 2.5640394e-07 2.4397414e-06 -5.7770826e-07 -1.0928213e-06 -0.0065616824 0 20664900 -0.0065616835 -0.0065616835 2.5153103e-07 2.3825115e-06 -5.6365114e-07 -1.0642673e-06 -0.0065616835 0 20665000 -0.0065616845 -0.0065616845 2.4672574e-07 2.3269418e-06 -5.5003227e-07 -1.0367324e-06 -0.0065616845 0 20665100 -0.0065616855 -0.0065616855 2.4199033e-07 2.2729784e-06 -5.3683556e-07 -1.0101718e-06 -0.0065616855 0 20665200 -0.0065616864 -0.0065616864 2.3732669e-07 2.2205689e-06 -5.240456e-07 -9.8454322e-07 -0.0065616864 0 20665300 -0.0065616874 -0.0065616874 2.3273636e-07 2.1696631e-06 -5.1164763e-07 -9.5980642e-07 -0.0065616874 0 20665400 -0.0065616883 -0.0065616883 2.2822058e-07 2.1202125e-06 -4.9962755e-07 -9.3592316e-07 -0.0065616883 0 20665500 -0.0065616892 -0.0065616892 2.2378037e-07 2.07217e-06 -4.8797176e-07 -9.1285715e-07 -0.0065616892 0 20665600 -0.00656169 -0.00656169 2.1941644e-07 2.0254905e-06 -4.7666727e-07 -8.9057393e-07 -0.00656169 0 20665700 -0.0065616909 -0.0065616909 2.1512934e-07 1.9801303e-06 -4.6570162e-07 -8.690407e-07 -0.0065616909 0 20665800 -0.0065616917 -0.0065616917 2.1091937e-07 1.9360472e-06 -4.5506285e-07 -8.4822628e-07 -0.0065616917 0 20665900 -0.0065616925 -0.0065616925 2.0678666e-07 1.8932005e-06 -4.4473946e-07 -8.2810104e-07 -0.0065616925 0 20666000 -0.0065616933 -0.0065616933 2.0273121e-07 1.8515509e-06 -4.3472047e-07 -8.0863676e-07 -0.0065616933 0 20666100 -0.006561694 -0.006561694 1.9875282e-07 1.8110603e-06 -4.2499527e-07 -7.8980659e-07 -0.006561694 0 20666200 -0.0065616948 -0.0065616948 1.9485119e-07 1.7716922e-06 -4.1555371e-07 -7.7158495e-07 -0.0065616948 0 20666300 -0.0065616955 -0.0065616955 1.9102589e-07 1.7334112e-06 -4.0638604e-07 -7.5394748e-07 -0.0065616955 0 20666400 -0.0065616962 -0.0065616962 1.8727636e-07 1.696183e-06 -3.9748289e-07 -7.3687099e-07 -0.0065616962 0 20666500 -0.0065616969 -0.0065616969 1.83602e-07 1.6599746e-06 -3.8883524e-07 -7.2033332e-07 -0.0065616969 0 20666600 -0.0065616975 -0.0065616975 1.8000206e-07 1.624754e-06 -3.8043443e-07 -7.0431342e-07 -0.0065616975 0 20666700 -0.0065616982 -0.0065616982 1.7647576e-07 1.5904906e-06 -3.7227214e-07 -6.8879114e-07 -0.0065616982 0 20666800 -0.0065616988 -0.0065616988 1.7302224e-07 1.5571544e-06 -3.6434037e-07 -6.7374731e-07 -0.0065616988 0 20666900 -0.0065616994 -0.0065616994 1.6964056e-07 1.5247167e-06 -3.5663142e-07 -6.5916359e-07 -0.0065616994 0 20667000 -0.0065617 -0.0065617 1.6632978e-07 1.4931497e-06 -3.4913787e-07 -6.4502249e-07 -0.0065617 0 20667100 -0.0065617006 -0.0065617006 1.6308887e-07 1.4624265e-06 -3.4185261e-07 -6.3130729e-07 -0.0065617006 0 20667200 -0.0065617012 -0.0065617012 1.5991678e-07 1.4325212e-06 -3.3476877e-07 -6.1800208e-07 -0.0065617012 0 20667300 -0.0065617018 -0.0065617018 1.5681242e-07 1.4034086e-06 -3.2787976e-07 -6.0509156e-07 -0.0065617018 0 20667400 -0.0065617024 -0.0065617024 1.537747e-07 1.3750644e-06 -3.211792e-07 -5.9256114e-07 -0.0065617024 0 20667500 -0.0065617029 -0.0065617029 1.5080246e-07 1.3474653e-06 -3.14661e-07 -5.8039693e-07 -0.0065617029 0 20667600 -0.0065617035 -0.0065617035 1.4789458e-07 1.3205885e-06 -3.0831926e-07 -5.6858552e-07 -0.0065617035 0 20667700 -0.006561704 -0.006561704 1.4504989e-07 1.2944121e-06 -3.0214828e-07 -5.5711421e-07 -0.006561704 0 20667800 -0.0065617045 -0.0065617045 1.4226722e-07 1.268915e-06 -2.9614259e-07 -5.4597074e-07 -0.0065617045 0 20667900 -0.006561705 -0.006561705 1.3954538e-07 1.2440765e-06 -2.9029694e-07 -5.3514344e-07 -0.006561705 0 20668000 -0.0065617055 -0.0065617055 1.3688321e-07 1.219877e-06 -2.8460624e-07 -5.2462109e-07 -0.0065617055 0 20668100 -0.006561706 -0.006561706 1.3427952e-07 1.1962971e-06 -2.7906559e-07 -5.1439296e-07 -0.006561706 0 20668200 -0.0065617065 -0.0065617065 1.3173314e-07 1.1733184e-06 -2.7367025e-07 -5.0444878e-07 -0.0065617065 0 20668300 -0.0065617069 -0.0065617069 1.2924289e-07 1.150923e-06 -2.6841569e-07 -4.9477867e-07 -0.0065617069 0 20668400 -0.0065617074 -0.0065617074 1.268076e-07 1.1290935e-06 -2.632975e-07 -4.8537319e-07 -0.0065617074 0 20668500 -0.0065617079 -0.0065617079 1.244261e-07 1.1078131e-06 -2.5831146e-07 -4.7622329e-07 -0.0065617079 0 20668600 -0.0065617083 -0.0065617083 1.2209727e-07 1.0870655e-06 -2.5345346e-07 -4.6732024e-07 -0.0065617083 0 20668700 -0.0065617087 -0.0065617087 1.1981996e-07 1.0668351e-06 -2.4871957e-07 -4.5865569e-07 -0.0065617087 0 20668800 -0.0065617092 -0.0065617092 1.1759303e-07 1.0471067e-06 -2.4410596e-07 -4.5022165e-07 -0.0065617092 0 20668900 -0.0065617096 -0.0065617096 1.1541537e-07 1.0278655e-06 -2.39609e-07 -4.4201042e-07 -0.0065617096 0 20669000 -0.00656171 -0.00656171 1.1328588e-07 1.0090974e-06 -2.352251e-07 -4.3401461e-07 -0.00656171 0 20669100 -0.0065617104 -0.0065617104 1.1120349e-07 9.9078843e-07 -2.3095085e-07 -4.2622711e-07 -0.0065617104 0 20669200 -0.0065617108 -0.0065617108 1.0916712e-07 9.729254e-07 -2.2678294e-07 -4.1864111e-07 -0.0065617108 0 20669300 -0.0065617112 -0.0065617112 1.0717571e-07 9.5549536e-07 -2.2271818e-07 -4.1125004e-07 -0.0065617112 0 20669400 -0.0065617116 -0.0065617116 1.0522824e-07 9.3848581e-07 -2.1875349e-07 -4.0404762e-07 -0.0065617116 0 20669500 -0.006561712 -0.006561712 1.0332368e-07 9.2188467e-07 -2.1488587e-07 -3.9702776e-07 -0.006561712 0 20669600 -0.0065617124 -0.0065617124 1.0146104e-07 9.0568021e-07 -2.1111245e-07 -3.9018464e-07 -0.0065617124 0 20669700 -0.0065617128 -0.0065617128 9.9639331e-08 8.8986109e-07 -2.0743046e-07 -3.8351264e-07 -0.0065617128 0 20669800 -0.0065617131 -0.0065617131 9.7857589e-08 8.7441633e-07 -2.0383718e-07 -3.7700639e-07 -0.0065617131 0 20669900 -0.0065617135 -0.0065617135 9.6114876e-08 8.593353e-07 -2.0033002e-07 -3.7066065e-07 -0.0065617135 0 20670000 -0.0065617138 -0.0065617138 9.4410257e-08 8.446077e-07 -1.9690647e-07 -3.6447045e-07 -0.0065617138 0 20670100 -0.0065617142 -0.0065617142 9.2742823e-08 8.3022354e-07 -1.9356412e-07 -3.5843095e-07 -0.0065617142 0 20670200 -0.0065617145 -0.0065617145 9.1111679e-08 8.1617314e-07 -1.9030058e-07 -3.5253752e-07 -0.0065617145 0 20670300 -0.0065617149 -0.0065617149 8.9515971e-08 8.024472e-07 -1.8711361e-07 -3.4678568e-07 -0.0065617149 0 20670400 -0.0065617152 -0.0065617152 8.7954836e-08 7.8903661e-07 -1.8400099e-07 -3.4117111e-07 -0.0065617152 0 20670500 -0.0065617155 -0.0065617155 8.6427425e-08 7.7593257e-07 -1.8096061e-07 -3.3568969e-07 -0.0065617155 0 20670600 -0.0065617159 -0.0065617159 8.4932946e-08 7.6312661e-07 -1.779904e-07 -3.3033737e-07 -0.0065617159 0 20670700 -0.0065617162 -0.0065617162 8.3470584e-08 7.5061043e-07 -1.7508837e-07 -3.2511031e-07 -0.0065617162 0 20670800 -0.0065617165 -0.0065617165 8.2039571e-08 7.3837609e-07 -1.7225261e-07 -3.2000477e-07 -0.0065617165 0 20670900 -0.0065617168 -0.0065617168 8.0639127e-08 7.2641579e-07 -1.6948124e-07 -3.1501718e-07 -0.0065617168 0 20671000 -0.0065617171 -0.0065617171 7.9268533e-08 7.1472208e-07 -1.6677244e-07 -3.1014404e-07 -0.0065617171 0 20671100 -0.0065617175 -0.0065617175 7.7927039e-08 7.0328765e-07 -1.641245e-07 -3.0538203e-07 -0.0065617175 0 20671168 -0.0065617177 -0.0065617177 7.7031081e-08 6.9565671e-07 -1.6235778e-07 -3.0220569e-07 -0.0065617177 0 Loop time of 43.6647 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656159062759 -0.00656171765391 -0.00656171765693 Force two-norm initial, final = 3.22224e-05 1.73736e-06 Force max component initial, final = 2.77394e-05 3.45422e-07 Final line search alpha, max atom move = 1 3.45422e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.892 | 38.892 | 38.892 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0546 | 1.0546 | 1.0546 | 0.0 | 2.42 Output | 0.081027 | 0.081027 | 0.081027 | 0.0 | 0.19 Modify | 0.031105 | 0.031105 | 0.031105 | 0.0 | 0.07 Other | | 3.606 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20671168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20671168 -0.0065593808 -0.0065593808 0.0031974131 -0.0032806083 0.0032683516 0.0096044959 -0.0065593808 0 20671200 -0.006559387 -0.006559387 3.2508031e-05 -0.00071777737 0.00024880004 0.00056650142 -0.006559387 0 20671300 -0.0065593912 -0.0065593912 5.1893985e-07 5.2242124e-06 -5.6583871e-07 -3.1015541e-06 -0.0065593912 0 20671400 -0.0065593951 -0.0065593951 5.1534506e-07 6.4853013e-06 -1.7638142e-06 -3.175452e-06 -0.0065593951 0 20671500 -0.0065593988 -0.0065593988 5.1109885e-07 6.3099683e-06 -1.7146344e-06 -3.0620374e-06 -0.0065593988 0 20671600 -0.0065594024 -0.0065594024 5.0638226e-07 6.13669e-06 -1.6635741e-06 -2.953969e-06 -0.0065594024 0 20671700 -0.0065594058 -0.0065594058 5.0125238e-07 5.9690585e-06 -1.6144083e-06 -2.850893e-06 -0.0065594058 0 20671800 -0.006559409 -0.006559409 4.9575996e-07 5.8068809e-06 -1.5670643e-06 -2.7525367e-06 -0.006559409 0 20671900 -0.0065594121 -0.0065594121 4.8995144e-07 5.6499612e-06 -1.5214627e-06 -2.6586442e-06 -0.0065594121 0 20672000 -0.006559415 -0.006559415 4.838693e-07 5.4981114e-06 -1.4775278e-06 -2.5689756e-06 -0.006559415 0 20672100 -0.0065594178 -0.0065594178 4.775524e-07 5.3511503e-06 -1.4351881e-06 -2.483305e-06 -0.0065594178 0 20672200 -0.0065594205 -0.0065594205 4.7103618e-07 5.2089041e-06 -1.3943752e-06 -2.4014204e-06 -0.0065594205 0 20672300 -0.0065594231 -0.0065594231 4.6435303e-07 5.0712055e-06 -1.3550244e-06 -2.3231221e-06 -0.0065594231 0 20672400 -0.0065594256 -0.0065594256 4.5753239e-07 4.9378938e-06 -1.317074e-06 -2.2482226e-06 -0.0065594256 0 20672500 -0.0065594279 -0.0065594279 4.5060113e-07 4.8088142e-06 -1.2804655e-06 -2.1765453e-06 -0.0065594279 0 20672600 -0.0065594302 -0.0065594302 4.4358367e-07 4.683818e-06 -1.2451431e-06 -2.107924e-06 -0.0065594302 0 20672700 -0.0065594324 -0.0065594324 4.3650215e-07 4.5627622e-06 -1.2110536e-06 -2.0422021e-06 -0.0065594324 0 20672800 -0.0065594345 -0.0065594345 4.2937666e-07 4.4455089e-06 -1.1781465e-06 -1.9792325e-06 -0.0065594345 0 20672900 -0.0065594365 -0.0065594365 4.2222542e-07 4.3319258e-06 -1.1463735e-06 -1.918876e-06 -0.0065594365 0 20673000 -0.0065594384 -0.0065594384 4.1506485e-07 4.2218853e-06 -1.1156889e-06 -1.8610019e-06 -0.0065594384 0 20673100 -0.0065594403 -0.0065594403 4.0790977e-07 4.1152647e-06 -1.0860487e-06 -1.8054866e-06 -0.0065594403 0 20673200 -0.0065594421 -0.0065594421 4.0077354e-07 4.0119458e-06 -1.0574113e-06 -1.7522139e-06 -0.0065594421 0 20673300 -0.0065594438 -0.0065594438 3.9366813e-07 3.9118151e-06 -1.0297369e-06 -1.7010738e-06 -0.0065594438 0 20673400 -0.0065594455 -0.0065594455 3.8660426e-07 3.8147629e-06 -1.0029874e-06 -1.6519627e-06 -0.0065594455 0 20673500 -0.0065594471 -0.0065594471 3.7959153e-07 3.7206838e-06 -9.7712657e-07 -1.6047826e-06 -0.0065594471 0 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20674500 -0.0065594605 -0.0065594605 3.1373008e-07 2.9228182e-06 -7.6048483e-07 -1.2211431e-06 -0.0065594605 0 20674600 -0.0065594616 -0.0065594616 3.076645e-07 2.8554969e-06 -7.4241897e-07 -1.1900845e-06 -0.0065594616 0 20674700 -0.0065594627 -0.0065594627 3.017034e-07 2.7901477e-06 -7.2491318e-07 -1.1601243e-06 -0.0065594627 0 20674800 -0.0065594637 -0.0065594637 2.9584782e-07 2.7267054e-06 -7.0794708e-07 -1.1312148e-06 -0.0065594637 0 20674900 -0.0065594647 -0.0065594647 2.9009852e-07 2.6651071e-06 -6.9150114e-07 -1.1033104e-06 -0.0065594647 0 20675000 -0.0065594657 -0.0065594657 2.8445593e-07 2.6052923e-06 -6.7555664e-07 -1.0763679e-06 -0.0065594657 0 20675100 -0.0065594667 -0.0065594667 2.7892025e-07 2.5472025e-06 -6.6009564e-07 -1.0503462e-06 -0.0065594667 0 20675200 -0.0065594677 -0.0065594677 2.7349141e-07 2.4907815e-06 -6.451009e-07 -1.0252064e-06 -0.0065594677 0 20675300 -0.0065594686 -0.0065594686 2.6816916e-07 2.4359747e-06 -6.3055591e-07 -1.0009114e-06 -0.0065594686 0 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-0.0065594766 -0.0065594766 2.2063541e-07 1.9660158e-06 -5.0664662e-07 -7.9746292e-07 -0.0065594766 0 20676400 -0.0065594774 -0.0065594774 2.1642536e-07 1.9258783e-06 -4.9612897e-07 -7.8047322e-07 -0.0065594774 0 20676500 -0.006559478 -0.006559478 2.1230841e-07 1.8868334e-06 -4.8590706e-07 -7.6400116e-07 -0.006559478 0 20676600 -0.0065594787 -0.0065594787 2.0828297e-07 1.848847e-06 -4.7597105e-07 -7.48027e-07 -0.0065594787 0 20676700 -0.0065594794 -0.0065594794 2.0434743e-07 1.8118857e-06 -4.6631147e-07 -7.3253192e-07 -0.0065594794 0 20676800 -0.00655948 -0.00655948 2.0050015e-07 1.7759176e-06 -4.569192e-07 -7.1749793e-07 -0.00655948 0 20676900 -0.0065594807 -0.0065594807 1.9673946e-07 1.7409117e-06 -4.4778546e-07 -7.0290785e-07 -0.0065594807 0 20677000 -0.0065594813 -0.0065594813 1.9306371e-07 1.7068382e-06 -4.389018e-07 -6.8874523e-07 -0.0065594813 0 20677100 -0.0065594819 -0.0065594819 1.8947123e-07 1.6736681e-06 -4.3026007e-07 -6.7499434e-07 -0.0065594819 0 20677200 -0.0065594825 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-0.0065594985 1.0101589e-07 8.8796348e-07 -2.2719233e-07 -3.5772348e-07 -0.0065594985 0 20680900 -0.0065594988 -0.0065594988 9.9502843e-08 8.7486781e-07 -2.2383008e-07 -3.525292e-07 -0.0065594988 0 20681000 -0.0065594992 -0.0065594992 9.8022207e-08 8.6205747e-07 -2.2054162e-07 -3.4744922e-07 -0.0065594992 0 20681100 -0.0065594995 -0.0065594995 9.6573151e-08 8.4952468e-07 -2.1732494e-07 -3.4248028e-07 -0.0065594995 0 20681168 -0.0065594997 -0.0065594997 9.560543e-08 8.4115708e-07 -2.1517759e-07 -3.391632e-07 -0.0065594997 0 Loop time of 43.7811 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655938075755 -0.00655949972231 -0.00655949972552 Force two-norm initial, final = 2.89232e-05 1.79328e-06 Force max component initial, final = 2.53641e-05 4.05517e-07 Final line search alpha, max atom move = 1 4.05517e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.467 | 39.467 | 39.467 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2683 | 1.2683 | 1.2683 | 0.0 | 2.90 Output | 0.0032914 | 0.0032914 | 0.0032914 | 0.0 | 0.01 Modify | 0.088056 | 0.088056 | 0.088056 | 0.0 | 0.20 Other | | 2.955 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20681168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20681168 -0.0065579697 -0.0065579697 0.0020816737 -0.0028979295 0.0020922092 0.0070507413 -0.0065579697 0 20681200 -0.0065579734 -0.0065579734 2.1457825e-05 -0.00055114115 0.00018210331 0.00043341131 -0.0065579734 0 20681300 -0.0065579762 -0.0065579762 5.6002657e-07 4.8504365e-06 -6.9509695e-07 -2.4752598e-06 -0.0065579762 0 20681400 -0.0065579788 -0.0065579788 5.5181338e-07 5.7851699e-06 -1.599299e-06 -2.5304308e-06 -0.0065579788 0 20681500 -0.0065579814 -0.0065579814 5.4312743e-07 5.6319887e-06 -1.5563699e-06 -2.4462365e-06 -0.0065579814 0 20681600 -0.0065579838 -0.0065579838 5.3433638e-07 5.4809759e-06 -1.5121394e-06 -2.3658273e-06 -0.0065579838 0 20681700 -0.0065579861 -0.0065579861 5.2547041e-07 5.3348365e-06 -1.4694814e-06 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-0.0065580562 1.0050408e-07 8.6517518e-07 -2.2999953e-07 -3.3366343e-07 -0.0065580562 0 20690900 -0.0065580565 -0.0065580565 9.9101047e-08 8.533723e-07 -2.2685505e-07 -3.2921411e-07 -0.0065580565 0 20691000 -0.0065580568 -0.0065580568 9.7728153e-08 8.4182071e-07 -2.2377768e-07 -3.2485857e-07 -0.0065580568 0 20691100 -0.0065580571 -0.0065580571 9.6384608e-08 8.3051358e-07 -2.2076558e-07 -3.2059418e-07 -0.0065580571 0 20691168 -0.0065580573 -0.0065580573 9.5487382e-08 8.2296104e-07 -2.1875372e-07 -3.1774517e-07 -0.0065580573 0 Loop time of 45.7431 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655796965389 -0.00655805729912 -0.00655805730198 Force two-norm initial, final = 2.1574e-05 1.6907e-06 Force max component initial, final = 1.86239e-05 3.89452e-07 Final line search alpha, max atom move = 1 3.89452e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.97 | 40.97 | 40.97 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92687 | 0.92687 | 0.92687 | 0.0 | 2.03 Output | 0.0033264 | 0.0033264 | 0.0033264 | 0.0 | 0.01 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.34 Other | | 3.687 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20691168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20691168 -0.0065568449 -0.0065568449 0.0016852608 -0.0017286189 0.0014580268 0.0053263744 -0.0065568449 0 20691200 -0.0065568469 -0.0065568469 1.7441074e-05 -0.00036547949 9.8439377e-05 0.00031936333 -0.0065568469 0 20691300 -0.0065568485 -0.0065568485 5.028609e-07 3.9245919e-06 -6.8443639e-07 -1.7315728e-06 -0.0065568485 0 20691400 -0.0065568501 -0.0065568501 4.9331545e-07 4.5036859e-06 -1.2407422e-06 -1.7829974e-06 -0.0065568501 0 20691500 -0.0065568516 -0.0065568516 4.8356654e-07 4.3890895e-06 -1.2091451e-06 -1.7292448e-06 -0.0065568516 0 20691600 -0.006556853 -0.006556853 4.7393249e-07 4.2763547e-06 -1.1768308e-06 -1.6777265e-06 -0.006556853 0 20691700 -0.0065568544 -0.0065568544 4.6442311e-07 4.1671742e-06 -1.1456071e-06 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-2.8607648e-07 -0.0065569024 0 20700800 -0.0065569027 -0.0065569027 9.0302921e-08 7.5717905e-07 -2.0368001e-07 -2.8259028e-07 -0.0065569027 0 20700900 -0.0065569029 -0.0065569029 8.9140558e-08 7.4772988e-07 -2.0113407e-07 -2.7917414e-07 -0.0065569029 0 20701000 -0.0065569032 -0.0065569032 8.8002608e-08 7.3847429e-07 -1.986403e-07 -2.7582617e-07 -0.0065569032 0 20701100 -0.0065569034 -0.0065569034 8.6888437e-08 7.2940715e-07 -1.9619729e-07 -2.7254454e-07 -0.0065569034 0 20701168 -0.0065569036 -0.0065569036 8.6144068e-08 7.2334657e-07 -1.9456434e-07 -2.7035002e-07 -0.0065569036 0 Loop time of 46.5068 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655684489386 -0.00655690355027 -0.00655690355262 Force two-norm initial, final = 1.58357e-05 1.53287e-06 Force max component initial, final = 1.40712e-05 3.48418e-07 Final line search alpha, max atom move = 1 3.48418e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.499 | 41.499 | 41.499 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0772 | 1.0772 | 1.0772 | 0.0 | 2.32 Output | 0.045095 | 0.045095 | 0.045095 | 0.0 | 0.10 Modify | 0.093408 | 0.093408 | 0.093408 | 0.0 | 0.20 Other | | 3.793 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20701168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20701168 -0.0065560664 -0.0065560664 0.0011939084 -0.00048727466 0.00074344373 0.0033255563 -0.0065560664 0 20701200 -0.0065560671 -0.0065560671 1.2372169e-05 -0.00016345099 1.027798e-05 0.00019028952 -0.0065560671 0 20701300 -0.0065560678 -0.0065560678 3.4763693e-07 2.5602835e-06 -5.6548155e-07 -9.5189117e-07 -0.0065560678 0 20701400 -0.0065560685 -0.0065560685 3.4026952e-07 2.764976e-06 -7.4887272e-07 -9.9529471e-07 -0.0065560685 0 20701500 -0.0065560692 -0.0065560692 3.3297322e-07 2.7001317e-06 -7.3136078e-07 -9.6985128e-07 -0.0065560692 0 20701600 -0.0065560699 -0.0065560699 3.258412e-07 2.6365952e-06 -7.1375027e-07 -9.4532132e-07 -0.0065560699 0 20701700 -0.0065560705 -0.0065560705 3.1887222e-07 2.5749736e-06 -6.9669174e-07 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-5.0987015e-07 -0.0065560831 0 20704500 -0.0065560835 -0.0065560835 1.7952084e-07 1.4196428e-06 -3.8075453e-07 -5.0032573e-07 -0.0065560835 0 20704600 -0.0065560838 -0.0065560838 1.7614564e-07 1.3930546e-06 -3.7356355e-07 -4.910541e-07 -0.0065560838 0 20704700 -0.0065560842 -0.0065560842 1.7285555e-07 1.3671812e-06 -3.6656894e-07 -4.8204558e-07 -0.0065560842 0 20704800 -0.0065560845 -0.0065560845 1.6964837e-07 1.3420004e-06 -3.597644e-07 -4.7329084e-07 -0.0065560845 0 20704900 -0.0065560848 -0.0065560848 1.6652192e-07 1.3174906e-06 -3.5314384e-07 -4.6478101e-07 -0.0065560848 0 20705000 -0.0065560851 -0.0065560851 1.6347405e-07 1.2936311e-06 -3.4670141e-07 -4.5650752e-07 -0.0065560851 0 20705100 -0.0065560855 -0.0065560855 1.605027e-07 1.2704017e-06 -3.4043145e-07 -4.4846218e-07 -0.0065560855 0 20705200 -0.0065560858 -0.0065560858 1.5760582e-07 1.2477831e-06 -3.343285e-07 -4.4063714e-07 -0.0065560858 0 20705300 -0.0065560861 -0.0065560861 1.5478144e-07 1.2257564e-06 -3.2838729e-07 -4.3302481e-07 -0.0065560861 0 20705400 -0.0065560864 -0.0065560864 1.520276e-07 1.2043035e-06 -3.2260275e-07 -4.2561798e-07 -0.0065560864 0 20705500 -0.0065560867 -0.0065560867 1.4934243e-07 1.1834069e-06 -3.1696995e-07 -4.1840968e-07 -0.0065560867 0 20705600 -0.006556087 -0.006556087 1.4672406e-07 1.1630496e-06 -3.1148418e-07 -4.1139323e-07 -0.006556087 0 20705700 -0.0065560873 -0.0065560873 1.4417069e-07 1.1432151e-06 -3.0614085e-07 -4.0456218e-07 -0.0065560873 0 20705800 -0.0065560876 -0.0065560876 1.4168057e-07 1.1238877e-06 -3.0093555e-07 -3.9791041e-07 -0.0065560876 0 20705900 -0.0065560879 -0.0065560879 1.3925197e-07 1.1050519e-06 -2.95864e-07 -3.9143194e-07 -0.0065560879 0 20706000 -0.0065560882 -0.0065560882 1.3688325e-07 1.0866929e-06 -2.909221e-07 -3.8512108e-07 -0.0065560882 0 20706100 -0.0065560884 -0.0065560884 1.3457275e-07 1.0687965e-06 -2.8610586e-07 -3.7897236e-07 -0.0065560884 0 20706200 -0.0065560887 -0.0065560887 1.3231889e-07 1.0513486e-06 -2.8141145e-07 -3.7298049e-07 -0.0065560887 0 20706300 -0.006556089 -0.006556089 1.3012013e-07 1.0343359e-06 -2.7683513e-07 -3.6714039e-07 -0.006556089 0 20706400 -0.0065560893 -0.0065560893 1.2797497e-07 1.0177454e-06 -2.7237333e-07 -3.614472e-07 -0.0065560893 0 20706500 -0.0065560895 -0.0065560895 1.2588194e-07 1.0015646e-06 -2.6802259e-07 -3.5589619e-07 -0.0065560895 0 20706600 -0.0065560898 -0.0065560898 1.2383962e-07 9.8578126e-07 -2.6377955e-07 -3.5048285e-07 -0.0065560898 0 20706700 -0.0065560901 -0.0065560901 1.2184662e-07 9.7038365e-07 -2.5964096e-07 -3.4520283e-07 -0.0065560901 0 20706800 -0.0065560903 -0.0065560903 1.1990159e-07 9.553604e-07 -2.5560371e-07 -3.4005192e-07 -0.0065560903 0 20706900 -0.0065560906 -0.0065560906 1.1800321e-07 9.4070048e-07 -2.5166478e-07 -3.3502608e-07 -0.0065560906 0 20707000 -0.0065560908 -0.0065560908 1.1615021e-07 9.2639326e-07 -2.478212e-07 -3.3012142e-07 -0.0065560908 0 20707100 -0.0065560911 -0.0065560911 1.1434135e-07 9.1242841e-07 -2.4407019e-07 -3.2533417e-07 -0.0065560911 0 20707200 -0.0065560913 -0.0065560913 1.1257542e-07 8.9879596e-07 -2.4040899e-07 -3.2066072e-07 -0.0065560913 0 20707300 -0.0065560916 -0.0065560916 1.1085124e-07 8.8548626e-07 -2.3683496e-07 -3.1609759e-07 -0.0065560916 0 20707400 -0.0065560918 -0.0065560918 1.0916767e-07 8.7248997e-07 -2.3334554e-07 -3.1164142e-07 -0.0065560918 0 20707500 -0.006556092 -0.006556092 1.075236e-07 8.5979801e-07 -2.2993827e-07 -3.0728894e-07 -0.006556092 0 20707600 -0.0065560923 -0.0065560923 1.0591795e-07 8.4740164e-07 -2.2661073e-07 -3.0303705e-07 -0.0065560923 0 20707700 -0.0065560925 -0.0065560925 1.0434968e-07 8.3529237e-07 -2.2336061e-07 -2.9888272e-07 -0.0065560925 0 20707800 -0.0065560927 -0.0065560927 1.0281775e-07 8.2346198e-07 -2.2018569e-07 -2.9482304e-07 -0.0065560927 0 20707900 -0.006556093 -0.006556093 1.0132119e-07 8.1190253e-07 -2.1708378e-07 -2.9085518e-07 -0.006556093 0 20708000 -0.0065560932 -0.0065560932 9.9859018e-08 8.0060631e-07 -2.1405279e-07 -2.8697646e-07 -0.0065560932 0 20708100 -0.0065560934 -0.0065560934 9.8430308e-08 7.8956586e-07 -2.110907e-07 -2.8318424e-07 -0.0065560934 0 20708200 -0.0065560937 -0.0065560937 9.7034149e-08 7.7877397e-07 -2.0819552e-07 -2.79476e-07 -0.0065560937 0 20708300 -0.0065560939 -0.0065560939 9.5669658e-08 7.6822363e-07 -2.0536538e-07 -2.7584928e-07 -0.0065560939 0 20708400 -0.0065560941 -0.0065560941 9.4335979e-08 7.5790807e-07 -2.025984e-07 -2.7230174e-07 -0.0065560941 0 20708500 -0.0065560943 -0.0065560943 9.3032275e-08 7.4782073e-07 -1.9989282e-07 -2.6883109e-07 -0.0065560943 0 20708600 -0.0065560945 -0.0065560945 9.1757741e-08 7.3795525e-07 -1.9724692e-07 -2.6543511e-07 -0.0065560945 0 20708700 -0.0065560947 -0.0065560947 9.0511575e-08 7.2830544e-07 -1.9465902e-07 -2.621117e-07 -0.0065560947 0 20708800 -0.0065560949 -0.0065560949 8.9293035e-08 7.1886538e-07 -1.9212749e-07 -2.5885879e-07 -0.0065560949 0 20708900 -0.0065560951 -0.0065560951 8.8101358e-08 7.0962925e-07 -1.8965078e-07 -2.5567439e-07 -0.0065560951 0 20709000 -0.0065560954 -0.0065560954 8.6935832e-08 7.0059145e-07 -1.8722736e-07 -2.5255659e-07 -0.0065560954 0 20709100 -0.0065560956 -0.0065560956 8.5795761e-08 6.9174655e-07 -1.8485576e-07 -2.4950351e-07 -0.0065560956 0 20709200 -0.0065560958 -0.0065560958 8.468045e-08 6.830893e-07 -1.8253457e-07 -2.4651337e-07 -0.0065560958 0 20709300 -0.006556096 -0.006556096 8.3589247e-08 6.7461456e-07 -1.802624e-07 -2.4358443e-07 -0.006556096 0 20709400 -0.0065560962 -0.0065560962 8.2521518e-08 6.6631743e-07 -1.780379e-07 -2.4071498e-07 -0.0065560962 0 20709500 -0.0065560964 -0.0065560964 8.1476621e-08 6.5819308e-07 -1.758598e-07 -2.3790342e-07 -0.0065560964 0 20709600 -0.0065560966 -0.0065560966 8.0453967e-08 6.5023688e-07 -1.7372681e-07 -2.3514816e-07 -0.0065560966 0 20709700 -0.0065560967 -0.0065560967 7.9452962e-08 6.4244431e-07 -1.7163774e-07 -2.3244768e-07 -0.0065560967 0 20709800 -0.0065560969 -0.0065560969 7.8473021e-08 6.3481101e-07 -1.6959142e-07 -2.2980052e-07 -0.0065560969 0 20709900 -0.0065560971 -0.0065560971 7.7513617e-08 6.2733274e-07 -1.6758667e-07 -2.2720522e-07 -0.0065560971 0 20710000 -0.0065560973 -0.0065560973 7.657418e-08 6.2000538e-07 -1.6562241e-07 -2.2466043e-07 -0.0065560973 0 20710100 -0.0065560975 -0.0065560975 7.5654208e-08 6.1282498e-07 -1.6369757e-07 -2.2216479e-07 -0.0065560975 0 20710200 -0.0065560977 -0.0065560977 7.4753184e-08 6.0578762e-07 -1.6181108e-07 -2.1971699e-07 -0.0065560977 0 20710300 -0.0065560979 -0.0065560979 7.3870615e-08 5.988896e-07 -1.5996195e-07 -2.173158e-07 -0.0065560979 0 20710400 -0.006556098 -0.006556098 7.3006027e-08 5.9212727e-07 -1.5814919e-07 -2.1495999e-07 -0.006556098 0 20710500 -0.0065560982 -0.0065560982 7.2158945e-08 5.8549708e-07 -1.5637186e-07 -2.1264838e-07 -0.0065560982 0 20710600 -0.0065560984 -0.0065560984 7.1328921e-08 5.7899563e-07 -1.5462904e-07 -2.1037982e-07 -0.0065560984 0 20710700 -0.0065560986 -0.0065560986 7.0515511e-08 5.726196e-07 -1.5291983e-07 -2.0815323e-07 -0.0065560986 0 20710800 -0.0065560988 -0.0065560988 6.9718296e-08 5.6636575e-07 -1.5124336e-07 -2.059675e-07 -0.0065560988 0 20710900 -0.0065560989 -0.0065560989 6.8936848e-08 5.6023097e-07 -1.495988e-07 -2.0382162e-07 -0.0065560989 0 20711000 -0.0065560991 -0.0065560991 6.8170782e-08 5.5421222e-07 -1.4798531e-07 -2.0171456e-07 -0.0065560991 0 20711100 -0.0065560993 -0.0065560993 6.7419685e-08 5.4830654e-07 -1.4640213e-07 -1.9964536e-07 -0.0065560993 0 20711168 -0.0065560994 -0.0065560994 6.6917304e-08 5.4435383e-07 -1.4534248e-07 -1.9825944e-07 -0.0065560994 0 Loop time of 45.0844 on 1 procs for 10000 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655606641396 -0.00655609939076 -0.00655609939246 Force two-norm initial, final = 9.49729e-06 1.30187e-06 Force max component initial, final = 8.78646e-06 2.82348e-07 Final line search alpha, max atom move = 1 2.82348e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.004 | 41.004 | 41.004 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0335 | 1.0335 | 1.0335 | 0.0 | 2.29 Output | 0.0033352 | 0.0033352 | 0.0033352 | 0.0 | 0.01 Modify | 0.09068 | 0.09068 | 0.09068 | 0.0 | 0.20 Other | | 2.953 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20711168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20711168 -0.0065560981 -0.0065560981 6.6564165e-06 -8.2860973e-05 3.6241896e-05 6.6588326e-05 -0.0065560981 0 20711200 -0.0065560981 -0.0065560981 1.4756165e-07 -1.0785722e-05 6.4877637e-06 4.7406431e-06 -0.0065560981 0 20711300 -0.0065560983 -0.0065560983 8.2755878e-08 6.2635919e-07 -1.4914914e-07 -2.2894241e-07 -0.0065560983 0 20711400 -0.0065560985 -0.0065560985 8.1580529e-08 6.4346198e-07 -1.7170928e-07 -2.2701112e-07 -0.0065560985 0 20711500 -0.0065560986 -0.0065560986 8.0408995e-08 6.3475026e-07 -1.6943423e-07 -2.2408904e-07 -0.0065560986 0 20711600 -0.0065560988 -0.0065560988 7.9265431e-08 6.2617221e-07 -1.6713978e-07 -2.2123614e-07 -0.0065560988 0 20711700 -0.006556099 -0.006556099 7.8149112e-08 6.177935e-07 -1.6489859e-07 -2.1844758e-07 -0.006556099 0 20711800 -0.0065560992 -0.0065560992 7.7059271e-08 6.0960853e-07 -1.6270928e-07 -2.1572144e-07 -0.0065560992 0 20711900 -0.0065560993 -0.0065560993 7.5995145e-08 6.0161165e-07 -1.6057035e-07 -2.1305587e-07 -0.0065560993 0 20712000 -0.0065560995 -0.0065560995 7.4956007e-08 5.9379739e-07 -1.5848033e-07 -2.1044905e-07 -0.0065560995 0 20712100 -0.0065560996 -0.0065560996 7.3941144e-08 5.8616048e-07 -1.5643777e-07 -2.0789928e-07 -0.0065560996 0 20712200 -0.0065560998 -0.0065560998 7.2949862e-08 5.786958e-07 -1.5444133e-07 -2.0540488e-07 -0.0065560998 0 20712300 -0.0065561 -0.0065561 7.1981514e-08 5.713984e-07 -1.5248963e-07 -2.0296423e-07 -0.0065561 0 20712400 -0.0065561001 -0.0065561001 7.1035437e-08 5.6426347e-07 -1.505814e-07 -2.0057576e-07 -0.0065561001 0 20712500 -0.0065561003 -0.0065561003 7.0111005e-08 5.572864e-07 -1.4871541e-07 -1.9823797e-07 -0.0065561003 0 20712600 -0.0065561004 -0.0065561004 6.9207608e-08 5.5046266e-07 -1.4689043e-07 -1.9594941e-07 -0.0065561004 0 20712700 -0.0065561006 -0.0065561006 6.832466e-08 5.4378794e-07 -1.4510529e-07 -1.9370867e-07 -0.0065561006 0 20712800 -0.0065561007 -0.0065561007 6.7461577e-08 5.3725798e-07 -1.4335886e-07 -1.9151439e-07 -0.0065561007 0 20712900 -0.0065561009 -0.0065561009 6.6617812e-08 5.3086874e-07 -1.4165005e-07 -1.8936525e-07 -0.0065561009 0 20713000 -0.006556101 -0.006556101 6.5792824e-08 5.2461625e-07 -1.399778e-07 -1.8725998e-07 -0.006556101 0 20713100 -0.0065561012 -0.0065561012 6.498608e-08 5.1849667e-07 -1.3834107e-07 -1.8519736e-07 -0.0065561012 0 20713200 -0.0065561013 -0.0065561013 6.4197092e-08 5.1250633e-07 -1.3673888e-07 -1.8317617e-07 -0.0065561013 0 20713300 -0.0065561015 -0.0065561015 6.3425349e-08 5.0664161e-07 -1.3517026e-07 -1.811953e-07 -0.0065561015 0 20713400 -0.0065561016 -0.0065561016 6.2670387e-08 5.0089904e-07 -1.3363426e-07 -1.7925362e-07 -0.0065561016 0 20713500 -0.0065561018 -0.0065561018 6.1931744e-08 4.9527527e-07 -1.3213e-07 -1.7735004e-07 -0.0065561018 0 20713600 -0.0065561019 -0.0065561019 6.1208948e-08 4.8976698e-07 -1.3065661e-07 -1.7548353e-07 -0.0065561019 0 20713700 -0.0065561021 -0.0065561021 6.0501595e-08 4.8437109e-07 -1.2921322e-07 -1.7365309e-07 -0.0065561021 0 20713800 -0.0065561022 -0.0065561022 5.9809239e-08 4.7908447e-07 -1.2779902e-07 -1.7185773e-07 -0.0065561022 0 20713900 -0.0065561024 -0.0065561024 5.9131477e-08 4.7390416e-07 -1.2641322e-07 -1.7009652e-07 -0.0065561024 0 20714000 -0.0065561025 -0.0065561025 5.8467916e-08 4.6882731e-07 -1.2505504e-07 -1.6836853e-07 -0.0065561025 0 20714100 -0.0065561026 -0.0065561026 5.7818172e-08 4.6385111e-07 -1.2372373e-07 -1.6667287e-07 -0.0065561026 0 20714200 -0.0065561028 -0.0065561028 5.7181859e-08 4.5897287e-07 -1.2241858e-07 -1.6500872e-07 -0.0065561028 0 20714300 -0.0065561029 -0.0065561029 5.6558621e-08 4.5418995e-07 -1.2113888e-07 -1.6337521e-07 -0.0065561029 0 20714400 -0.006556103 -0.006556103 5.5948117e-08 4.4949984e-07 -1.1988394e-07 -1.6177155e-07 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-0.0065561099 0 20720800 -0.00655611 -0.00655611 3.2934243e-08 2.6764052e-07 -7.1150382e-08 -9.7687408e-08 -0.00655611 0 20720900 -0.0065561101 -0.0065561101 3.2723038e-08 2.6591191e-07 -7.068624e-08 -9.7056551e-08 -0.0065561101 0 20721000 -0.0065561102 -0.0065561102 3.2514472e-08 2.6420359e-07 -7.0227526e-08 -9.6432646e-08 -0.0065561102 0 20721100 -0.0065561103 -0.0065561103 3.2308477e-08 2.6251518e-07 -6.9774137e-08 -9.5815614e-08 -0.0065561103 0 20721168 -0.0065561103 -0.0065561103 3.2169837e-08 2.6137824e-07 -6.9468834e-08 -9.5399893e-08 -0.0065561103 0 Loop time of 43.8153 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655609807243 -0.00655611033842 -0.00655611033928 Force two-norm initial, final = 1.35805e-06 9.27403e-07 Force max component initial, final = 2.75393e-07 1.72612e-07 Final line search alpha, max atom move = 1 1.72612e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.717 | 39.717 | 39.717 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0738 | 1.0738 | 1.0738 | 0.0 | 2.45 Output | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 0.01 Modify | 0.047135 | 0.047135 | 0.047135 | 0.0 | 0.11 Other | | 2.974 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20721168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20721168 -0.0065566878 -0.0065566878 -0.00080622073 0.00072330165 -0.00064462792 -0.0024973359 -0.0065566878 0 20721200 -0.0065566882 -0.0065566882 -8.3432395e-06 0.00016223908 -3.748047e-05 -0.00014978833 -0.0065566882 0 20721300 -0.0065566884 -0.0065566884 -2.347699e-07 -1.0586437e-06 9.4766101e-08 2.5956786e-07 -0.0065566884 0 20721400 -0.0065566886 -0.0065566886 -2.2742219e-07 -1.319678e-06 3.3387261e-07 3.0353878e-07 -0.0065566886 0 20721500 -0.0065566888 -0.0065566888 -2.2012392e-07 -1.2800796e-06 3.2455601e-07 2.9515184e-07 -0.0065566888 0 20721600 -0.006556689 -0.006556689 -2.1307952e-07 -1.2409373e-06 3.1474709e-07 2.8695166e-07 -0.006556689 0 20721700 -0.0065566892 -0.0065566892 -2.0627981e-07 -1.2029932e-06 3.0522589e-07 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4.2041369e-09 -0.006556695 0 20730800 -0.006556695 -0.006556695 -1.0940398e-08 -4.7680238e-08 1.1313967e-08 3.5450768e-09 -0.006556695 0 20730900 -0.006556695 -0.006556695 -1.0522689e-08 -4.5139382e-08 1.0666643e-08 2.9046724e-09 -0.006556695 0 20731000 -0.0065566951 -0.0065566951 -1.0116109e-08 -4.2667884e-08 1.0037156e-08 2.2824018e-09 -0.0065566951 0 20731100 -0.0065566951 -0.0065566951 -9.7203334e-09 -4.0263787e-08 9.4250045e-09 1.6777827e-09 -0.0065566951 0 20731168 -0.0065566951 -0.0065566951 -9.4572293e-09 -3.8666541e-08 9.0183975e-09 1.2764556e-09 -0.0065566951 0 Loop time of 43.6806 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655668784605 -0.00655669512891 -0.00655669512924 Force two-norm initial, final = 7.23155e-06 5.73439e-07 Force max component initial, final = 6.59879e-06 9.14063e-08 Final line search alpha, max atom move = 1 9.14063e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.284 | 39.284 | 39.284 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0322 | 1.0322 | 1.0322 | 0.0 | 2.36 Output | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 0.01 Modify | 0.0715 | 0.0715 | 0.0715 | 0.0 | 0.16 Other | | 3.289 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20731168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20731168 -0.0065578124 -0.0065578124 -0.0015618458 0.0014956391 -0.0012992453 -0.0048819311 -0.0065578124 0 20731200 -0.0065578138 -0.0065578138 -1.6265141e-05 0.00032793046 -8.1930317e-05 -0.00029479557 -0.0065578138 0 20731300 -0.0065578146 -0.0065578146 -5.7399672e-07 -2.4192451e-06 2.1904214e-07 4.7821286e-07 -0.0065578146 0 20731400 -0.0065578153 -0.0065578153 -5.5687437e-07 -2.9612818e-06 7.162289e-07 5.7442976e-07 -0.0065578153 0 20731500 -0.006557816 -0.006557816 -5.3994139e-07 -2.8846113e-06 6.9963991e-07 5.6514725e-07 -0.006557816 0 20731600 -0.0065578167 -0.0065578167 -5.2363058e-07 -2.8085895e-06 6.8190046e-07 5.5579728e-07 -0.0065578167 0 20731700 -0.0065578173 -0.0065578173 -5.0791664e-07 -2.7347601e-06 6.646218e-07 5.4638834e-07 -0.0065578173 0 20731800 -0.0065578179 -0.0065578179 -4.9277383e-07 -2.6630615e-06 6.4779774e-07 5.3694233e-07 -0.0065578179 0 20731900 -0.0065578185 -0.0065578185 -4.7817771e-07 -2.59343e-06 6.3141746e-07 5.2747939e-07 -0.0065578185 0 20732000 -0.006557819 -0.006557819 -4.6410505e-07 -2.5258033e-06 6.1547028e-07 5.1801782e-07 -0.006557819 0 20732100 -0.0065578196 -0.0065578196 -4.5053376e-07 -2.4601212e-06 5.9994567e-07 5.0857421e-07 -0.0065578196 0 20732200 -0.00655782 -0.00655782 -4.3744283e-07 -2.3963254e-06 5.8483326e-07 4.9916361e-07 -0.00655782 0 20732300 -0.0065578205 -0.0065578205 -4.2481226e-07 -2.3343592e-06 5.7012286e-07 4.897996e-07 -0.0065578205 0 20732400 -0.006557821 -0.006557821 -4.1262302e-07 -2.2741679e-06 5.5580444e-07 4.8049443e-07 -0.006557821 0 20732500 -0.0065578214 -0.0065578214 -4.00857e-07 -2.2156982e-06 5.418681e-07 4.712591e-07 -0.0065578214 0 20732600 -0.0065578218 -0.0065578218 -3.8949693e-07 -2.1588985e-06 5.283042e-07 4.6210347e-07 -0.0065578218 0 20732700 -0.0065578222 -0.0065578222 -3.7852639e-07 -2.1037187e-06 5.1510322e-07 4.5303634e-07 -0.0065578222 0 20732800 -0.0065578225 -0.0065578225 -3.679297e-07 -2.0501105e-06 5.0225582e-07 4.4406555e-07 -0.0065578225 0 20732900 -0.0065578229 -0.0065578229 -3.5769192e-07 -1.9980267e-06 4.8975289e-07 4.3519801e-07 -0.0065578229 0 20733000 -0.0065578232 -0.0065578232 -3.4779881e-07 -1.9474217e-06 4.7758546e-07 4.2643981e-07 -0.0065578232 0 20733100 -0.0065578235 -0.0065578235 -3.3823679e-07 -1.8982514e-06 4.6574475e-07 4.1779628e-07 -0.0065578235 0 20733200 -0.0065578238 -0.0065578238 -3.2899287e-07 -1.8504729e-06 4.542222e-07 4.0927207e-07 -0.0065578238 0 20733300 -0.0065578241 -0.0065578241 -3.2005469e-07 -1.8040446e-06 4.4300939e-07 4.0087112e-07 -0.0065578241 0 20733400 -0.0065578244 -0.0065578244 -3.1141041e-07 -1.7589262e-06 4.3209813e-07 3.9259687e-07 -0.0065578244 0 20733500 -0.0065578247 -0.0065578247 -3.0304876e-07 -1.7150788e-06 4.2148038e-07 3.844521e-07 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20738100 -0.0065578303 -0.0065578303 -1.009719e-07 -5.921654e-07 1.4562648e-07 1.4362322e-07 -0.0065578303 0 20738200 -0.0065578304 -0.0065578304 -9.8882328e-08 -5.7993036e-07 1.4259067e-07 1.406927e-07 -0.0065578304 0 20738300 -0.0065578304 -0.0065578304 -9.6847233e-08 -5.6800346e-07 1.3963111e-07 1.3783066e-07 -0.0065578304 0 20738400 -0.0065578305 -0.0065578305 -9.4864969e-08 -5.5637605e-07 1.3674567e-07 1.3503547e-07 -0.0065578305 0 20738500 -0.0065578306 -0.0065578306 -9.2933949e-08 -5.4503974e-07 1.3393233e-07 1.3230556e-07 -0.0065578306 0 20738600 -0.0065578306 -0.0065578306 -9.1052645e-08 -5.3398637e-07 1.3118908e-07 1.2963935e-07 -0.0065578306 0 20738700 -0.0065578307 -0.0065578307 -8.9219572e-08 -5.2320801e-07 1.2851399e-07 1.270353e-07 -0.0065578307 0 20738800 -0.0065578307 -0.0065578307 -8.7433305e-08 -5.1269703e-07 1.2590519e-07 1.2449193e-07 -0.0065578307 0 20738900 -0.0065578307 -0.0065578307 -8.5692461e-08 -5.0244597e-07 1.2336084e-07 1.2200775e-07 -0.0065578307 0 20739000 -0.0065578308 -0.0065578308 -8.399569e-08 -4.924476e-07 1.2087919e-07 1.1958134e-07 -0.0065578308 0 20739100 -0.0065578308 -0.0065578308 -8.2341718e-08 -4.8269491e-07 1.184585e-07 1.1721126e-07 -0.0065578308 0 20739200 -0.0065578309 -0.0065578309 -8.0729278e-08 -4.7318111e-07 1.1609712e-07 1.1489616e-07 -0.0065578309 0 20739300 -0.0065578309 -0.0065578309 -7.9157165e-08 -4.6389961e-07 1.1379342e-07 1.1263469e-07 -0.0065578309 0 20739400 -0.006557831 -0.006557831 -7.7624202e-08 -4.5484397e-07 1.1154583e-07 1.1042554e-07 -0.006557831 0 20739500 -0.006557831 -0.006557831 -7.6129268e-08 -4.46008e-07 1.0935281e-07 1.0826739e-07 -0.006557831 0 20739600 -0.0065578311 -0.0065578311 -7.4671258e-08 -4.3738567e-07 1.0721287e-07 1.0615902e-07 -0.0065578311 0 20739700 -0.0065578311 -0.0065578311 -7.3249115e-08 -4.2897111e-07 1.0512459e-07 1.0409918e-07 -0.0065578311 0 20739800 -0.0065578311 -0.0065578311 -7.1861811e-08 -4.2075866e-07 1.0308655e-07 1.0208667e-07 -0.0065578311 0 20739900 -0.0065578312 -0.0065578312 -7.0508347e-08 -4.1274278e-07 1.0109739e-07 1.0012035e-07 -0.0065578312 0 20740000 -0.0065578312 -0.0065578312 -6.9187774e-08 -4.0491814e-07 9.9155799e-08 9.8199014e-08 -0.0065578312 0 20740100 -0.0065578312 -0.0065578312 -6.7899143e-08 -3.9727952e-07 9.7260482e-08 9.6321605e-08 -0.0065578312 0 20740200 -0.0065578313 -0.0065578313 -6.6641563e-08 -3.8982189e-07 9.5410201e-08 9.4486998e-08 -0.0065578313 0 20740300 -0.0065578313 -0.0065578313 -6.5414165e-08 -3.8254035e-07 9.3603732e-08 9.2694124e-08 -0.0065578313 0 20740400 -0.0065578314 -0.0065578314 -6.4216096e-08 -3.7543015e-07 9.1839903e-08 9.0941961e-08 -0.0065578314 0 20740500 -0.0065578314 -0.0065578314 -6.3046537e-08 -3.6848667e-07 9.011757e-08 8.9229492e-08 -0.0065578314 0 20740600 -0.0065578314 -0.0065578314 -6.1904691e-08 -3.6170544e-07 8.8435636e-08 8.755573e-08 -0.0065578314 0 20740700 -0.0065578315 -0.0065578315 -6.0789786e-08 -3.5508209e-07 8.6793013e-08 8.5919718e-08 -0.0065578315 0 20740800 -0.0065578315 -0.0065578315 -5.9701092e-08 -3.4861241e-07 8.5188643e-08 8.4320496e-08 -0.0065578315 0 20740900 -0.0065578315 -0.0065578315 -5.8637864e-08 -3.4229229e-07 8.3621523e-08 8.2757177e-08 -0.0065578315 0 20741000 -0.0065578316 -0.0065578316 -5.7599422e-08 -3.3611777e-07 8.2090667e-08 8.1228838e-08 -0.0065578316 0 20741100 -0.0065578316 -0.0065578316 -5.658508e-08 -3.3008496e-07 8.0595103e-08 7.9734621e-08 -0.0065578316 0 20741168 -0.0065578316 -0.0065578316 -5.5908757e-08 -3.2606167e-07 7.9597798e-08 7.8737605e-08 -0.0065578316 0 Loop time of 43.8994 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655781237559 -0.00655783160751 -0.00655783160782 Force two-norm initial, final = 1.42128e-05 5.57265e-07 Force max component initial, final = 1.2899e-05 1.00648e-07 Final line search alpha, max atom move = 1 1.00648e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.582 | 39.582 | 39.582 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0183 | 1.0183 | 1.0183 | 0.0 | 2.32 Output | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 0.01 Modify | 0.010546 | 0.010546 | 0.010546 | 0.0 | 0.02 Other | | 3.286 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20741168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20741168 -0.0065594256 -0.0065594256 -0.0022204081 0.0022276776 -0.0019236112 -0.0069652908 -0.0065594256 0 20741200 -0.0065594286 -0.0065594286 -2.3165863e-05 0.00048315817 -0.00012942524 -0.00042323052 -0.0065594286 0 20741300 -0.0065594304 -0.0065594304 -8.9210615e-07 -3.2668173e-06 1.623716e-07 4.281272e-07 -0.0065594304 0 20741400 -0.0065594321 -0.0065594321 -8.654631e-07 -4.0948002e-06 9.1534781e-07 5.8306303e-07 -0.0065594321 0 20741500 -0.0065594337 -0.0065594337 -8.3919891e-07 -3.9956682e-06 8.9665808e-07 5.8141343e-07 -0.0065594337 0 20741600 -0.0065594352 -0.0065594352 -8.1394158e-07 -3.8969328e-06 8.7602112e-07 5.7908698e-07 -0.0065594352 0 20741700 -0.0065594367 -0.0065594367 -7.8964747e-07 -3.800931e-06 8.5585264e-07 5.7613592e-07 -0.0065594367 0 20741800 -0.0065594381 -0.0065594381 -7.6627285e-07 -3.7075904e-06 8.3615209e-07 5.7261978e-07 -0.0065594381 0 20741900 -0.0065594394 -0.0065594394 -7.437763e-07 -3.6168345e-06 8.169117e-07 5.6859396e-07 -0.0065594394 0 20742000 -0.0065594406 -0.0065594406 -7.2211849e-07 -3.5285888e-06 7.9812356e-07 5.641098e-07 -0.0065594406 0 20742100 -0.0065594418 -0.0065594418 -7.0126216e-07 -3.4427809e-06 7.7977963e-07 5.5921482e-07 -0.0065594418 0 20742200 -0.006559443 -0.006559443 -6.8117193e-07 -3.3593406e-06 7.6187179e-07 5.5395306e-07 -0.006559443 0 20742300 -0.0065594441 -0.0065594441 -6.618142e-07 -3.2781997e-06 7.4439187e-07 5.4836523e-07 -0.0065594441 0 20742400 -0.0065594451 -0.0065594451 -6.4315711e-07 -3.1992919e-06 7.2733164e-07 5.4248896e-07 -0.0065594451 0 20742500 -0.0065594461 -0.0065594461 -6.2517037e-07 -3.122553e-06 7.1068285e-07 5.3635905e-07 -0.0065594461 0 20742600 -0.0065594471 -0.0065594471 -6.0782522e-07 -3.0479205e-06 6.9443724e-07 5.3000762e-07 -0.0065594471 0 20742700 -0.006559448 -0.006559448 -5.910943e-07 -2.9753338e-06 6.7858656e-07 5.234643e-07 -0.006559448 0 20742800 -0.0065594489 -0.0065594489 -5.7495162e-07 -2.9047339e-06 6.6312263e-07 5.1675643e-07 -0.0065594489 0 20742900 -0.0065594497 -0.0065594497 -5.5937246e-07 -2.8360638e-06 6.4803724e-07 5.0990918e-07 -0.0065594497 0 20743000 -0.0065594505 -0.0065594505 -5.4433332e-07 -2.769268e-06 6.3332226e-07 5.0294574e-07 -0.0065594505 0 20743100 -0.0065594513 -0.0065594513 -5.298118e-07 -2.7042924e-06 6.1896964e-07 4.9588739e-07 -0.0065594513 0 20743200 -0.006559452 -0.006559452 -5.1578662e-07 -2.641085e-06 6.0497138e-07 4.8875374e-07 -0.006559452 0 20743300 -0.0065594527 -0.0065594527 -5.0223748e-07 -2.5795947e-06 5.9131956e-07 4.8156274e-07 -0.0065594527 0 20743400 -0.0065594534 -0.0065594534 -4.8914507e-07 -2.5197724e-06 5.7800635e-07 4.7433085e-07 -0.0065594534 0 20743500 -0.0065594541 -0.0065594541 -4.76491e-07 -2.4615701e-06 5.65024e-07 4.6707315e-07 -0.0065594541 0 20743600 -0.0065594547 -0.0065594547 -4.642577e-07 -2.4049414e-06 5.5236491e-07 4.5980339e-07 -0.0065594547 0 20743700 -0.0065594553 -0.0065594553 -4.5242846e-07 -2.3498411e-06 5.4002153e-07 4.5253417e-07 -0.0065594553 0 20743800 -0.0065594559 -0.0065594559 -4.4098731e-07 -2.2962253e-06 5.2798643e-07 4.4527695e-07 -0.0065594559 0 20743900 -0.0065594565 -0.0065594565 -4.2991907e-07 -2.2440516e-06 5.1625232e-07 4.380421e-07 -0.0065594565 0 20744000 -0.006559457 -0.006559457 -4.1920919e-07 -2.1932787e-06 5.04812e-07 4.3083912e-07 -0.006559457 0 20744100 -0.0065594575 -0.0065594575 -4.0884382e-07 -2.1438664e-06 4.936584e-07 4.2367654e-07 -0.0065594575 0 20744200 -0.006559458 -0.006559458 -3.9880972e-07 -2.0957758e-06 4.8278457e-07 4.165621e-07 -0.006559458 0 20744300 -0.0065594585 -0.0065594585 -3.8909424e-07 -2.0489692e-06 4.721837e-07 4.0950276e-07 -0.0065594585 0 20744400 -0.006559459 -0.006559459 -3.7968532e-07 -2.0034098e-06 4.6184908e-07 4.0250476e-07 -0.006559459 0 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-0.0065594725 -0.0065594725 -1.0900737e-07 -5.9455617e-07 1.3614108e-07 1.3139299e-07 -0.0065594725 0 20750900 -0.0065594726 -0.0065594726 -1.073542e-07 -5.8543034e-07 1.3401174e-07 1.2935601e-07 -0.0065594726 0 20751000 -0.0065594727 -0.0065594727 -1.0573771e-07 -5.7650341e-07 1.3192902e-07 1.2736125e-07 -0.0065594727 0 20751100 -0.0065594728 -0.0065594728 -1.0415694e-07 -5.6777029e-07 1.2989174e-07 1.2540774e-07 -0.0065594728 0 20751168 -0.0065594729 -0.0065594729 -1.0310191e-07 -5.6193991e-07 1.2853173e-07 1.2410243e-07 -0.0065594729 0 Loop time of 43.9232 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655942558804 -0.00655947289667 -0.00655947289762 Force two-norm initial, final = 2.04365e-05 9.74941e-07 Force max component initial, final = 1.84016e-05 2.37783e-07 Final line search alpha, max atom move = 1 2.37783e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.631 | 39.631 | 39.631 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1285 | 1.1285 | 1.1285 | 0.0 | 2.57 Output | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.05 Modify | 0.071808 | 0.071808 | 0.071808 | 0.0 | 0.16 Other | | 3.068 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20751168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20751168 -0.0065615691 -0.0065615691 -0.0029114585 0.0028540831 -0.0029006791 -0.0086877794 -0.0065615691 0 20751200 -0.006561574 -0.006561574 -3.0253326e-05 0.00064332398 -0.00021426255 -0.00051982141 -0.006561574 0 20751300 -0.0065615771 -0.0065615771 -1.1528221e-06 -3.4168344e-06 -2.0972944e-07 1.6809765e-07 -0.0065615771 0 20751400 -0.00656158 -0.00656158 -1.1182157e-06 -4.6031601e-06 8.7229016e-07 3.7622282e-07 -0.00656158 0 20751500 -0.0065615827 -0.0065615827 -1.0841094e-06 -4.4973543e-06 8.5747986e-07 3.8754625e-07 -0.0065615827 0 20751600 -0.0065615853 -0.0065615853 -1.0513541e-06 -4.3910848e-06 8.3959998e-07 3.9742242e-07 -0.0065615853 0 20751700 -0.0065615878 -0.0065615878 -1.0198892e-06 -4.287665e-06 8.2204268e-07 4.059546e-07 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-0.0065616541 0 20759900 -0.0065616544 -0.0065616544 -1.7549864e-07 -8.5398855e-07 1.6899678e-07 1.5849586e-07 -0.0065616544 0 20760000 -0.0065616547 -0.0065616547 -1.7290599e-07 -8.4113488e-07 1.6637889e-07 1.5603803e-07 -0.0065616547 0 20760100 -0.0065616549 -0.0065616549 -1.7037184e-07 -8.285623e-07 1.6381833e-07 1.5362845e-07 -0.0065616549 0 20760200 -0.0065616552 -0.0065616552 -1.6789457e-07 -8.1626359e-07 1.6131363e-07 1.5126625e-07 -0.0065616552 0 20760300 -0.0065616555 -0.0065616555 -1.6547258e-07 -8.0423171e-07 1.5886342e-07 1.4895055e-07 -0.0065616555 0 20760400 -0.0065616557 -0.0065616557 -1.6310434e-07 -7.9245982e-07 1.5646632e-07 1.4668047e-07 -0.0065616557 0 20760500 -0.006561656 -0.006561656 -1.6078836e-07 -7.8094127e-07 1.5412101e-07 1.4445517e-07 -0.006561656 0 20760600 -0.0065616562 -0.0065616562 -1.5852322e-07 -7.696696e-07 1.5182618e-07 1.4227376e-07 -0.0065616562 0 20760700 -0.0065616565 -0.0065616565 -1.5630751e-07 -7.5863853e-07 1.4958059e-07 1.4013541e-07 -0.0065616565 0 20760800 -0.0065616567 -0.0065616567 -1.5413991e-07 -7.4784196e-07 1.4738299e-07 1.3803924e-07 -0.0065616567 0 20760900 -0.0065616569 -0.0065616569 -1.5201909e-07 -7.3727393e-07 1.4523221e-07 1.3598445e-07 -0.0065616569 0 20761000 -0.0065616572 -0.0065616572 -1.499438e-07 -7.2692867e-07 1.4312706e-07 1.339702e-07 -0.0065616572 0 20761100 -0.0065616574 -0.0065616574 -1.4791282e-07 -7.1680056e-07 1.4106643e-07 1.3199568e-07 -0.0065616574 0 20761168 -0.0065616576 -0.0065616576 -1.4655645e-07 -7.100347e-07 1.3969005e-07 1.3067529e-07 -0.0065616576 0 Loop time of 44.0315 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656156906049 -0.00656165755886 -0.00656165756115 Force two-norm initial, final = 2.59563e-05 1.51313e-06 Force max component initial, final = 2.29487e-05 3.75014e-07 Final line search alpha, max atom move = 1 3.75014e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.876 | 39.876 | 39.876 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89802 | 0.89802 | 0.89802 | 0.0 | 2.04 Output | 0.019794 | 0.019794 | 0.019794 | 0.0 | 0.04 Modify | 0.047172 | 0.047172 | 0.047172 | 0.0 | 0.11 Other | | 3.191 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20761168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20761168 -0.0065637792 -0.0065637792 -0.0028921414 0.0039136092 -0.0030329887 -0.0095570446 -0.0065637792 0 20761200 -0.0065637857 -0.0065637857 -3.016431e-05 0.00077583423 -0.00026688799 -0.00059943918 -0.0065637857 0 20761300 -0.0065637898 -0.0065637898 -1.2599008e-06 -2.7618408e-06 -7.8558263e-07 -2.3227913e-07 -0.0065637898 0 20761400 -0.0065637936 -0.0065637936 -1.2221511e-06 -4.2427317e-06 5.4302475e-07 3.3253694e-08 -0.0065637936 0 20761500 -0.0065637973 -0.0065637973 -1.1850003e-06 -4.1495417e-06 5.3755013e-07 5.6990804e-08 -0.0065637973 0 20761600 -0.0065638008 -0.0065638008 -1.1493516e-06 -4.0547849e-06 5.2803967e-07 7.8690299e-08 -0.0065638008 0 20761700 -0.0065638042 -0.0065638042 -1.1151361e-06 -3.9625215e-06 5.1859754e-07 9.851567e-08 -0.0065638042 0 20761800 -0.0065638075 -0.0065638075 -1.0822852e-06 -3.8726934e-06 5.0924355e-07 1.1659439e-07 -0.0065638075 0 20761900 -0.0065638106 -0.0065638106 -1.0507341e-06 -3.7852331e-06 4.9998485e-07 1.3304601e-07 -0.0065638106 0 20762000 -0.0065638136 -0.0065638136 -1.0204215e-06 -3.7000747e-06 4.9082782e-07 1.4798248e-07 -0.0065638136 0 20762100 -0.0065638165 -0.0065638165 -9.9128933e-07 -3.6171546e-06 4.8177807e-07 1.6150855e-07 -0.0065638165 0 20762200 -0.0065638192 -0.0065638192 -9.6328259e-07 -3.5364107e-06 4.7284061e-07 1.737223e-07 -0.0065638192 0 20762300 -0.0065638219 -0.0065638219 -9.3634916e-07 -3.4577827e-06 4.6401975e-07 1.847155e-07 -0.0065638219 0 20762400 -0.0065638245 -0.0065638245 -9.1043964e-07 -3.3812122e-06 4.553193e-07 1.9457399e-07 -0.0065638245 0 20762500 -0.0065638269 -0.0065638269 -8.8550723e-07 -3.3066423e-06 4.467425e-07 2.0337813e-07 -0.0065638269 0 20762600 -0.0065638293 -0.0065638293 -8.6150754e-07 -3.2340178e-06 4.3829211e-07 2.1120308e-07 -0.0065638293 0 20762700 -0.0065638316 -0.0065638316 -8.3839849e-07 -3.163285e-06 4.2997045e-07 2.1811911e-07 -0.0065638316 0 20762800 -0.0065638338 -0.0065638338 -8.1614012e-07 -3.0943918e-06 4.2177942e-07 2.2419199e-07 -0.0065638338 0 20762900 -0.0065638359 -0.0065638359 -7.9469458e-07 -3.0272874e-06 4.1372054e-07 2.2948316e-07 -0.0065638359 0 20763000 -0.006563838 -0.006563838 -7.7402588e-07 -2.9619227e-06 4.0579496e-07 2.3405013e-07 -0.006563838 0 20763100 -0.00656384 -0.00656384 -7.5409987e-07 -2.8982498e-06 3.9800357e-07 2.3794661e-07 -0.00656384 0 20763200 -0.0065638419 -0.0065638419 -7.3488417e-07 -2.8362222e-06 3.9034689e-07 2.4122278e-07 -0.0065638419 0 20763300 -0.0065638437 -0.0065638437 -7.1634794e-07 -2.7757946e-06 3.828252e-07 2.4392559e-07 -0.0065638437 0 20763400 -0.0065638455 -0.0065638455 -6.9846193e-07 -2.7169232e-06 3.7543856e-07 2.4609885e-07 -0.0065638455 0 20763500 -0.0065638473 -0.0065638473 -6.8119834e-07 -2.6595653e-06 3.6818676e-07 2.477835e-07 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-0.0065639065 -0.0065639065 -1.8417707e-07 -7.506329e-07 1.0217713e-07 9.5924566e-08 -0.0065639065 0 20770900 -0.0065639069 -0.0065639069 -1.8186471e-07 -7.4068494e-07 1.0072193e-07 9.4368875e-08 -0.0065639069 0 20771000 -0.0065639073 -0.0065639073 -1.7960033e-07 -7.3094092e-07 9.9297013e-08 9.2842927e-08 -0.0065639073 0 20771100 -0.0065639077 -0.0065639077 -1.7738262e-07 -7.2139576e-07 9.7901661e-08 9.1346238e-08 -0.0065639077 0 20771168 -0.006563908 -0.006563908 -1.7590062e-07 -7.1501614e-07 9.6969336e-08 9.0344952e-08 -0.006563908 0 Loop time of 44.0138 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656377917194 -0.00656390799258 -0.00656390799663 Force two-norm initial, final = 2.91523e-05 2.01223e-06 Force max component initial, final = 2.52396e-05 4.90122e-07 Final line search alpha, max atom move = 1 4.90122e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.77 | 39.77 | 39.77 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0156 | 1.0156 | 1.0156 | 0.0 | 2.31 Output | 0.044005 | 0.044005 | 0.044005 | 0.0 | 0.10 Modify | 0.063561 | 0.063561 | 0.063561 | 0.0 | 0.14 Other | | 3.12 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20771168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20771168 -0.0065662159 -0.0065662159 -0.0031214441 0.003990394 -0.0035375374 -0.0098171888 -0.0065662159 0 20771200 -0.0065662231 -0.0065662231 -3.2345263e-05 0.00082542863 -0.00031319453 -0.00060926989 -0.0065662231 0 20771300 -0.0065662278 -0.0065662278 -1.2385301e-06 -1.6117239e-06 -1.5002238e-06 -6.0364274e-07 -0.0065662278 0 20771400 -0.0065662322 -0.0065662322 -1.2014231e-06 -3.2614264e-06 -3.2354544e-08 -3.1048829e-07 -0.0065662322 0 20771500 -0.0065662365 -0.0065662365 -1.1650647e-06 -3.1925617e-06 -2.4524504e-08 -2.7810784e-07 -0.0065662365 0 20771600 -0.0065662406 -0.0065662406 -1.1302058e-06 -3.1211232e-06 -2.140186e-08 -2.4809235e-07 -0.0065662406 0 20771700 -0.0065662446 -0.0065662446 -1.0967757e-06 -3.0515681e-06 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-2.0019e-07 -6.2433489e-07 -1.4914035e-09 2.5256301e-08 -0.0065663744 0 20780800 -0.006566375 -0.006566375 -1.9788422e-07 -6.1645712e-07 -1.5983104e-09 2.440278e-08 -0.006566375 0 20780900 -0.0065663756 -0.0065663756 -1.9562491e-07 -6.0873791e-07 -1.7024824e-09 2.3565674e-08 -0.0065663756 0 20781000 -0.0065663762 -0.0065663762 -1.9341085e-07 -6.0117341e-07 -1.8039869e-09 2.2744837e-08 -0.0065663762 0 20781100 -0.0065663768 -0.0065663768 -1.9124084e-07 -5.9375982e-07 -1.9028576e-09 2.1940158e-08 -0.0065663768 0 20781168 -0.0065663772 -0.0065663772 -1.8978979e-07 -5.8880289e-07 -1.9685982e-09 2.140213e-08 -0.0065663772 0 Loop time of 43.9383 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065662159163 -0.00656637718825 -0.00656637719415 Force two-norm initial, final = 3.03045e-05 2.43003e-06 Force max component initial, final = 2.59212e-05 5.77491e-07 Final line search alpha, max atom move = 1 5.77491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.342 | 39.342 | 39.342 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2391 | 1.2391 | 1.2391 | 0.0 | 2.82 Output | 0.0033257 | 0.0033257 | 0.0033257 | 0.0 | 0.01 Modify | 0.092173 | 0.092173 | 0.092173 | 0.0 | 0.21 Other | | 3.261 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20781168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20781168 -0.0065684857 -0.0065684857 -0.0028083896 0.0045328133 -0.004074287 -0.0088836949 -0.0065684857 0 20781200 -0.0065684925 -0.0065684925 -2.8981052e-05 0.00089085384 -0.00042049571 -0.00055730129 -0.0065684925 0 20781300 -0.0065684969 -0.0065684969 -1.0302927e-06 1.594236e-07 -2.4815221e-06 -7.687795e-07 -0.0065684969 0 20781400 -0.0065685011 -0.0065685011 -1.0002961e-06 -1.7610982e-06 -7.5822462e-07 -4.8156542e-07 -0.0065685011 0 20781500 -0.0065685052 -0.0065685052 -9.7086999e-07 -1.7267184e-06 -7.3496049e-07 -4.5093111e-07 -0.0065685052 0 20781600 -0.0065685091 -0.0065685091 -9.4266744e-07 -1.6882567e-06 -7.1734613e-07 -4.2239949e-07 -0.0065685091 0 20781700 -0.0065685128 -0.0065685128 -9.156302e-07 -1.6508477e-06 -7.0031182e-07 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-1.9203411e-07 -3.6657648e-07 -1.5599153e-07 -5.3534315e-08 -0.0065686481 0 20790700 -0.0065686488 -0.0065686488 -1.9006185e-07 -3.6226407e-07 -1.5424368e-07 -5.3677798e-08 -0.0065686488 0 20790800 -0.0065686495 -0.0065686495 -1.8812766e-07 -3.5803657e-07 -1.5252981e-07 -5.3816602e-08 -0.0065686495 0 20790900 -0.0065686503 -0.0065686503 -1.8623052e-07 -3.5389189e-07 -1.5084907e-07 -5.3950614e-08 -0.0065686503 0 20791000 -0.006568651 -0.006568651 -1.8436945e-07 -3.4982801e-07 -1.4920062e-07 -5.4079732e-08 -0.006568651 0 20791100 -0.0065686517 -0.0065686517 -1.8254351e-07 -3.4584296e-07 -1.4758369e-07 -5.4203888e-08 -0.0065686517 0 20791168 -0.0065686522 -0.0065686522 -1.8132148e-07 -3.4317721e-07 -1.465018e-07 -5.4285435e-08 -0.0065686522 0 Loop time of 44.0004 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006568485673 -0.00656865218746 -0.00656865219458 Force two-norm initial, final = 2.92168e-05 2.66899e-06 Force max component initial, final = 2.34512e-05 6.13282e-07 Final line search alpha, max atom move = 1 6.13282e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.288 | 39.288 | 39.288 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94449 | 0.94449 | 0.94449 | 0.0 | 2.15 Output | 0.019585 | 0.019585 | 0.019585 | 0.0 | 0.04 Modify | 0.09207 | 0.09207 | 0.09207 | 0.0 | 0.21 Other | | 3.657 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20791168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20791168 -0.0065702423 -0.0065702423 -0.0020768659 0.0044450035 -0.0040836251 -0.0065919762 -0.0065702423 0 20791200 -0.0065702473 -0.0065702473 -2.138893e-05 0.00082955482 -0.00047487451 -0.0004188471 -0.0065702473 0 20791300 -0.0065702504 -0.0065702504 -6.8350584e-07 1.6022317e-06 -3.034171e-06 -6.1857821e-07 -0.0065702504 0 20791400 -0.0065702533 -0.0065702533 -6.6523578e-07 -3.1217719e-07 -1.2978695e-06 -3.8566062e-07 -0.0065702533 0 20791500 -0.0065702562 -0.0065702562 -6.4737591e-07 -3.0970507e-07 -1.2648752e-06 -3.6754749e-07 -0.0065702562 0 20791600 -0.0065702589 -0.0065702589 -6.3024444e-07 -3.0238916e-07 -1.2376137e-06 -3.5073045e-07 -0.0065702589 0 20791700 -0.0065702616 -0.0065702616 -6.1380668e-07 -2.9531772e-07 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-0.00657037801428 Force two-norm initial, final = 2.42402e-05 2.65218e-06 Force max component initial, final = 1.7398e-05 5.77846e-07 Final line search alpha, max atom move = 1 5.77846e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.509 | 39.509 | 39.509 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1503 | 1.1503 | 1.1503 | 0.0 | 2.61 Output | 0.023928 | 0.023928 | 0.023928 | 0.0 | 0.05 Modify | 0.06755 | 0.06755 | 0.06755 | 0.0 | 0.15 Other | | 3.374 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20801168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20801168 -0.006571042 -0.006571042 -0.0008260976 0.0043134259 -0.0040330799 -0.0027586388 -0.006571042 0 20801200 -0.0065710448 -0.0065710448 -8.7039675e-06 0.00071575095 -0.00055748196 -0.0001843809 -0.0065710448 0 20801300 -0.0065710462 -0.0065710462 -3.0132052e-07 2.192651e-06 -2.8267776e-06 -2.6983493e-07 -0.0065710462 0 20801400 -0.0065710474 -0.0065710474 -2.9558182e-07 3.6866562e-07 -1.1138274e-06 -1.4158364e-07 -0.0065710474 0 20801500 -0.0065710487 -0.0065710487 -2.900132e-07 3.5655849e-07 -1.087757e-06 -1.3884115e-07 -0.0065710487 0 20801600 -0.0065710499 -0.0065710499 -2.8463788e-07 3.4952438e-07 -1.0669805e-06 -1.3645753e-07 -0.0065710499 0 20801700 -0.0065710511 -0.0065710511 -2.794473e-07 3.4266859e-07 -1.0467591e-06 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-1.1548279e-07 9.8055676e-08 -3.4288156e-07 -1.016225e-07 -0.0065711146 0 20809900 -0.0065711152 -0.0065711152 -1.1472117e-07 9.6984993e-08 -3.3972749e-07 -1.0142101e-07 -0.0065711152 0 20810000 -0.0065711157 -0.0065711157 -1.1397113e-07 9.593505e-08 -3.3663073e-07 -1.012177e-07 -0.0065711157 0 20810100 -0.0065711163 -0.0065711163 -1.1323241e-07 9.4905324e-08 -3.3358992e-07 -1.0101264e-07 -0.0065711163 0 20810200 -0.0065711169 -0.0065711169 -1.1250474e-07 9.3895348e-08 -3.3060369e-07 -1.0080587e-07 -0.0065711169 0 20810300 -0.0065711175 -0.0065711175 -1.1178787e-07 9.2904625e-08 -3.2767075e-07 -1.0059749e-07 -0.0065711175 0 20810400 -0.006571118 -0.006571118 -1.1108155e-07 9.1932694e-08 -3.2478985e-07 -1.0038749e-07 -0.006571118 0 20810500 -0.0065711186 -0.0065711186 -1.1038552e-07 9.0979115e-08 -3.2195973e-07 -1.0017596e-07 -0.0065711186 0 20810600 -0.0065711191 -0.0065711191 -1.0969957e-07 9.0043441e-08 -3.1917919e-07 -9.9962963e-08 -0.0065711191 0 20810700 -0.0065711197 -0.0065711197 -1.0902346e-07 8.9125239e-08 -3.1644709e-07 -9.9748538e-08 -0.0065711197 0 20810800 -0.0065711202 -0.0065711202 -1.0835697e-07 8.8224092e-08 -3.1376227e-07 -9.9532749e-08 -0.0065711202 0 20810900 -0.0065711208 -0.0065711208 -1.0769989e-07 8.7339598e-08 -3.1112361e-07 -9.9315661e-08 -0.0065711208 0 20811000 -0.0065711213 -0.0065711213 -1.07052e-07 8.6471354e-08 -3.0853006e-07 -9.9097305e-08 -0.0065711213 0 20811100 -0.0065711219 -0.0065711219 -1.064131e-07 8.5618992e-08 -3.0598055e-07 -9.8877736e-08 -0.0065711219 0 20811168 -0.0065711223 -0.0065711223 -1.059837e-07 8.5048246e-08 -3.0427154e-07 -9.8727816e-08 -0.0065711223 0 Loop time of 44.0641 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065710420271 -0.00657112225774 -0.00657112226317 Force two-norm initial, final = 1.75721e-05 2.33008e-06 Force max component initial, final = 1.13826e-05 4.52871e-07 Final line search alpha, max atom move = 1 4.52871e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.651 | 39.651 | 39.651 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92951 | 0.92951 | 0.92951 | 0.0 | 2.11 Output | 0.0034201 | 0.0034201 | 0.0034201 | 0.0 | 0.01 Modify | 0.051394 | 0.051394 | 0.051394 | 0.0 | 0.12 Other | | 3.429 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20811168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20811168 -0.0065705077 -0.0065705077 0.00085814652 0.0038180211 -0.0037207325 0.002477151 -0.0065705077 0 20811200 -0.0065705098 -0.0065705098 8.152993e-06 0.00050901521 -0.00062492598 0.00014036975 -0.0065705098 0 20811300 -0.0065705104 -0.0065705104 -2.8485592e-08 1.258432e-06 -1.109629e-06 -2.342598e-07 -0.0065705104 0 20811400 -0.006570511 -0.006570511 -2.8904427e-08 -2.5694031e-07 4.1264707e-07 -2.4242004e-07 -0.006570511 0 20811500 -0.0065705115 -0.0065705115 -2.9519536e-08 -2.5095291e-07 3.9865682e-07 -2.3626252e-07 -0.0065705115 0 20811600 -0.006570512 -0.006570512 -3.0139424e-08 -2.4106856e-07 3.8113539e-07 -2.3048509e-07 -0.006570512 0 20811700 -0.0065705126 -0.0065705126 -3.076154e-08 -2.3149538e-07 3.6415569e-07 -2.2494492e-07 -0.0065705126 0 20811800 -0.0065705131 -0.0065705131 -3.1384165e-08 -2.222339e-07 3.477114e-07 -2.1962999e-07 -0.0065705131 0 20811900 -0.0065705136 -0.0065705136 -3.2005727e-08 -2.1327358e-07 3.3178571e-07 -2.1452931e-07 -0.0065705136 0 20812000 -0.0065705141 -0.0065705141 -3.2624811e-08 -2.046042e-07 3.163623e-07 -2.0963253e-07 -0.0065705141 0 20812100 -0.0065705146 -0.0065705146 -3.3240152e-08 -1.9621594e-07 3.0142535e-07 -2.0492987e-07 -0.0065705146 0 20812200 -0.0065705151 -0.0065705151 -3.3850583e-08 -1.8809932e-07 2.8695958e-07 -2.0041201e-07 -0.0065705151 0 20812300 -0.0065705155 -0.0065705155 -3.4455089e-08 -1.8024521e-07 2.7295016e-07 -1.9607022e-07 -0.0065705155 0 20812400 -0.006570516 -0.006570516 -3.5052738e-08 -1.7264478e-07 2.5938276e-07 -1.9189619e-07 -0.006570516 0 20812500 -0.0065705165 -0.0065705165 -3.564272e-08 -1.6528958e-07 2.4624349e-07 -1.8788207e-07 -0.0065705165 0 20812600 -0.0065705169 -0.0065705169 -3.6224305e-08 -1.5817141e-07 2.3351891e-07 -1.8402042e-07 -0.0065705169 0 20812700 -0.0065705174 -0.0065705174 -3.6796855e-08 -1.5128237e-07 2.2119601e-07 -1.803042e-07 -0.0065705174 0 20812800 -0.0065705178 -0.0065705178 -3.7359808e-08 -1.4461487e-07 2.0926218e-07 -1.7672673e-07 -0.0065705178 0 20812900 -0.0065705183 -0.0065705183 -3.7912679e-08 -1.3816155e-07 1.9770522e-07 -1.7328171e-07 -0.0065705183 0 20813000 -0.0065705187 -0.0065705187 -3.8455049e-08 -1.3191533e-07 1.8651332e-07 -1.6996313e-07 -0.0065705187 0 20813100 -0.0065705192 -0.0065705192 -3.8986542e-08 -1.2586939e-07 1.7567506e-07 -1.667653e-07 -0.0065705192 0 20813200 -0.0065705196 -0.0065705196 -3.9506869e-08 -1.2001712e-07 1.6517935e-07 -1.6368284e-07 -0.0065705196 0 20813300 -0.00657052 -0.00657052 -4.001578e-08 -1.1435216e-07 1.5501546e-07 -1.6071064e-07 -0.00657052 0 20813400 -0.0065705205 -0.0065705205 -4.0513059e-08 -1.0886837e-07 1.4517302e-07 -1.5784383e-07 -0.0065705205 0 20813500 -0.0065705209 -0.0065705209 -4.0998554e-08 -1.0355983e-07 1.35642e-07 -1.5507783e-07 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-0.0065705246 0 20814500 -0.006570525 -0.006570525 -4.5193646e-08 -5.8946163e-08 5.5463167e-08 -1.3209794e-07 -0.006570525 0 20814600 -0.0065705254 -0.0065705254 -4.5547881e-08 -5.5227692e-08 4.8778568e-08 -1.3019452e-07 -0.0065705254 0 20814700 -0.0065705258 -0.0065705258 -4.5890624e-08 -5.162736e-08 4.230695e-08 -1.2835146e-07 -0.0065705258 0 20814800 -0.0065705261 -0.0065705261 -4.6222023e-08 -4.8141393e-08 3.6041702e-08 -1.2656638e-07 -0.0065705261 0 20814900 -0.0065705265 -0.0065705265 -4.6542232e-08 -4.4766149e-08 2.9976407e-08 -1.2483695e-07 -0.0065705265 0 20815000 -0.0065705269 -0.0065705269 -4.6851409e-08 -4.1498085e-08 2.4104873e-08 -1.2316102e-07 -0.0065705269 0 20815100 -0.0065705273 -0.0065705273 -4.7149715e-08 -3.8333802e-08 1.8421105e-08 -1.2153645e-07 -0.0065705273 0 20815200 -0.0065705277 -0.0065705277 -4.7437339e-08 -3.527e-08 1.2919255e-08 -1.1996127e-07 -0.0065705277 0 20815300 -0.0065705281 -0.0065705281 -4.7714443e-08 -3.2303495e-08 7.5937269e-09 -1.1843356e-07 -0.0065705281 0 20815400 -0.0065705284 -0.0065705284 -4.7981223e-08 -2.9431193e-08 2.439032e-09 -1.1695151e-07 -0.0065705284 0 20815500 -0.0065705288 -0.0065705288 -4.823787e-08 -2.6650136e-08 -2.5500944e-09 -1.1551338e-07 -0.0065705288 0 20815600 -0.0065705292 -0.0065705292 -4.848457e-08 -2.395743e-08 -7.3787798e-09 -1.141175e-07 -0.0065705292 0 20815700 -0.0065705296 -0.0065705296 -4.8721513e-08 -2.1350283e-08 -1.2051973e-08 -1.1276228e-07 -0.0065705296 0 20815800 -0.0065705299 -0.0065705299 -4.8948902e-08 -1.8826011e-08 -1.6574484e-08 -1.1144621e-07 -0.0065705299 0 20815900 -0.0065705303 -0.0065705303 -4.9166927e-08 -1.6382003e-08 -2.0950955e-08 -1.1016782e-07 -0.0065705303 0 20816000 -0.0065705307 -0.0065705307 -4.9375793e-08 -1.4015732e-08 -2.5185894e-08 -1.0892575e-07 -0.0065705307 0 20816100 -0.006570531 -0.006570531 -4.9575699e-08 -1.1724784e-08 -2.9283666e-08 -1.0771865e-07 -0.006570531 0 20816200 -0.0065705314 -0.0065705314 -4.9766838e-08 -9.50677e-09 -3.3248495e-08 -1.0654525e-07 -0.0065705314 0 20816300 -0.0065705318 -0.0065705318 -4.9949404e-08 -7.359412e-09 -3.7084473e-08 -1.0540433e-07 -0.0065705318 0 20816400 -0.0065705321 -0.0065705321 -5.0123602e-08 -5.2805258e-09 -4.0795568e-08 -1.0429471e-07 -0.0065705321 0 20816500 -0.0065705325 -0.0065705325 -5.0289623e-08 -3.2679519e-09 -4.4385615e-08 -1.032153e-07 -0.0065705325 0 20816600 -0.0065705329 -0.0065705329 -5.0447662e-08 -1.3196335e-09 -4.7858348e-08 -1.0216501e-07 -0.0065705329 0 20816700 -0.0065705332 -0.0065705332 -5.0597914e-08 5.6642949e-10 -5.1217357e-08 -1.0114281e-07 -0.0065705332 0 20816800 -0.0065705336 -0.0065705336 -5.0740567e-08 2.3921738e-09 -5.4466139e-08 -1.0014774e-07 -0.0065705336 0 20816900 -0.0065705339 -0.0065705339 -5.087581e-08 4.1594731e-09 -5.7608075e-08 -9.9178827e-08 -0.0065705339 0 20817000 -0.0065705343 -0.0065705343 -5.1003826e-08 5.8701432e-09 -6.0646452e-08 -9.8235171e-08 -0.0065705343 0 20817100 -0.0065705346 -0.0065705346 -5.1124798e-08 7.5259438e-09 -6.3584426e-08 -9.7315913e-08 -0.0065705346 0 20817200 -0.006570535 -0.006570535 -5.1238905e-08 9.128566e-09 -6.6425079e-08 -9.6420201e-08 -0.006570535 0 20817300 -0.0065705353 -0.0065705353 -5.1346343e-08 1.0679644e-08 -6.9171413e-08 -9.5547258e-08 -0.0065705353 0 20817400 -0.0065705357 -0.0065705357 -5.1447265e-08 1.2180783e-08 -7.1826285e-08 -9.4696293e-08 -0.0065705357 0 20817500 -0.006570536 -0.006570536 -5.1541859e-08 1.363352e-08 -7.4392512e-08 -9.3866586e-08 -0.006570536 0 20817600 -0.0065705364 -0.0065705364 -5.163028e-08 1.5039353e-08 -7.6872795e-08 -9.3057398e-08 -0.0065705364 0 20817700 -0.0065705367 -0.0065705367 -5.1712706e-08 1.6399709e-08 -7.9269755e-08 -9.2268072e-08 -0.0065705367 0 20817800 -0.0065705371 -0.0065705371 -5.1789304e-08 1.7715995e-08 -8.1585951e-08 -9.1497957e-08 -0.0065705371 0 20817900 -0.0065705374 -0.0065705374 -5.1860221e-08 1.8989573e-08 -8.3823834e-08 -9.0746402e-08 -0.0065705374 0 20818000 -0.0065705377 -0.0065705377 -5.1925621e-08 2.0221746e-08 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2.9644849e-08 -1.0238663e-07 -8.4129357e-08 -0.0065705408 0 20819000 -0.0065705411 -0.0065705411 -5.2308567e-08 3.0526578e-08 -1.0390563e-07 -8.3546648e-08 -0.0065705411 0 20819100 -0.0065705414 -0.0065705414 -5.2322765e-08 3.1378868e-08 -1.0537061e-07 -8.2976552e-08 -0.0065705414 0 20819200 -0.0065705418 -0.0065705418 -5.233309e-08 3.2202594e-08 -1.0678318e-07 -8.2418687e-08 -0.0065705418 0 20819300 -0.0065705421 -0.0065705421 -5.233966e-08 3.2998632e-08 -1.0814493e-07 -8.1872684e-08 -0.0065705421 0 20819400 -0.0065705424 -0.0065705424 -5.2342587e-08 3.3767828e-08 -1.0945741e-07 -8.1338178e-08 -0.0065705424 0 20819500 -0.0065705428 -0.0065705428 -5.2341982e-08 3.4510993e-08 -1.1072211e-07 -8.0814832e-08 -0.0065705428 0 20819600 -0.0065705431 -0.0065705431 -5.2337953e-08 3.5228907e-08 -1.1194048e-07 -8.030229e-08 -0.0065705431 0 20819700 -0.0065705434 -0.0065705434 -5.2330614e-08 3.5922333e-08 -1.1311392e-07 -7.9800258e-08 -0.0065705434 0 20819800 -0.0065705437 -0.0065705437 -5.2320049e-08 3.6592024e-08 -1.1424378e-07 -7.9308388e-08 -0.0065705437 0 20819900 -0.0065705441 -0.0065705441 -5.2306392e-08 3.7238667e-08 -1.1533141e-07 -7.8826436e-08 -0.0065705441 0 20820000 -0.0065705444 -0.0065705444 -5.2289705e-08 3.786299e-08 -1.1637805e-07 -7.8354054e-08 -0.0065705444 0 20820100 -0.0065705447 -0.0065705447 -5.2270103e-08 3.8465653e-08 -1.1738497e-07 -7.7890996e-08 -0.0065705447 0 20820200 -0.006570545 -0.006570545 -5.2247676e-08 3.9047298e-08 -1.1835335e-07 -7.7436981e-08 -0.006570545 0 20820300 -0.0065705453 -0.0065705453 -5.2222512e-08 3.9608576e-08 -1.1928436e-07 -7.6991749e-08 -0.0065705453 0 20820400 -0.0065705457 -0.0065705457 -5.2194701e-08 4.0150087e-08 -1.2017914e-07 -7.6555045e-08 -0.0065705457 0 20820500 -0.006570546 -0.006570546 -5.2164332e-08 4.0672418e-08 -1.2103879e-07 -7.6126624e-08 -0.006570546 0 20820600 -0.0065705463 -0.0065705463 -5.2131481e-08 4.117616e-08 -1.2186435e-07 -7.5706254e-08 -0.0065705463 0 20820700 -0.0065705466 -0.0065705466 -5.2096233e-08 4.1661866e-08 -1.2265685e-07 -7.529371e-08 -0.0065705466 0 20820800 -0.0065705469 -0.0065705469 -5.2058666e-08 4.2130075e-08 -1.2341731e-07 -7.4888759e-08 -0.0065705469 0 20820900 -0.0065705472 -0.0065705472 -5.2018862e-08 4.2581309e-08 -1.2414669e-07 -7.4491206e-08 -0.0065705472 0 20821000 -0.0065705475 -0.0065705475 -5.1976887e-08 4.3016086e-08 -1.2484592e-07 -7.4100828e-08 -0.0065705475 0 20821100 -0.0065705479 -0.0065705479 -5.1932819e-08 4.3434893e-08 -1.2551591e-07 -7.3717438e-08 -0.0065705479 0 20821168 -0.0065705481 -0.0065705481 -5.190169e-08 4.3710804e-08 -1.2595526e-07 -7.3460615e-08 -0.0065705481 0 Loop time of 44.0453 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657050774342 -0.00657054806608 -0.0065705480692 Force two-norm initial, final = 1.56938e-05 1.7648e-06 Force max component initial, final = 1.00747e-05 3.29446e-07 Final line search alpha, max atom move = 1 3.29446e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.48 Output | 0.023691 | 0.023691 | 0.023691 | 0.0 | 0.05 Modify | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.21 Other | | 3.393 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20821168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20821168 -0.0065684478 -0.0065684478 0.0027913453 0.0029525581 -0.0031633425 0.0085848204 -0.0065684478 0 20821200 -0.0065684528 -0.0065684528 2.746183e-05 0.00022559305 -0.00066411244 0.00052090488 -0.0065684528 0 20821300 -0.0065684554 -0.0065684554 5.5679025e-08 -9.1436205e-07 2.3989805e-06 -1.3175814e-06 -0.0065684554 0 20821400 -0.0065684578 -0.0065684578 6.1575079e-08 -1.9215539e-06 3.5534787e-06 -1.4471996e-06 -0.0065684578 0 20821500 -0.0065684602 -0.0065684602 6.6694053e-08 -1.8654207e-06 3.4534444e-06 -1.3879416e-06 -0.0065684602 0 20821600 -0.0065684624 -0.0065684624 7.1203081e-08 -1.8082416e-06 3.3535517e-06 -1.3317008e-06 -0.0065684624 0 20821700 -0.0065684645 -0.0065684645 7.5151568e-08 -1.7530611e-06 3.256787e-06 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-0.0065685153 -0.0065685153 8.2972646e-09 -1.6241529e-07 3.0140761e-07 -1.1410053e-07 -0.0065685153 0 20830900 -0.0065685155 -0.0065685155 7.7508199e-09 -1.5878023e-07 2.9428846e-07 -1.1225577e-07 -0.0065685155 0 20831000 -0.0065685157 -0.0065685157 7.2165368e-09 -1.5523378e-07 2.8734168e-07 -1.1045829e-07 -0.0065685157 0 20831100 -0.0065685159 -0.0065685159 6.6941383e-09 -1.5177346e-07 2.805625e-07 -1.0870663e-07 -0.0065685159 0 20831168 -0.006568516 -0.006568516 6.3455531e-09 -1.494684e-07 2.7604602e-07 -1.0754095e-07 -0.006568516 0 Loop time of 44.0165 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656844783909 -0.00656851600105 -0.00656851600282 Force two-norm initial, final = 2.59061e-05 1.33148e-06 Force max component initial, final = 2.2654e-05 2.39518e-07 Final line search alpha, max atom move = 1 2.39518e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.786 | 39.786 | 39.786 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95398 | 0.95398 | 0.95398 | 0.0 | 2.17 Output | 0.0033224 | 0.0033224 | 0.0033224 | 0.0 | 0.01 Modify | 0.051419 | 0.051419 | 0.051419 | 0.0 | 0.12 Other | | 3.222 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20831168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20831168 -0.0065649687 -0.0065649687 0.0046765797 0.0018086928 -0.002445526 0.014666572 -0.0065649687 0 20831200 -0.0065649805 -0.0065649805 4.6569316e-05 -9.0957869e-05 -0.00066732613 0.00089799195 -0.0065649805 0 20831300 -0.0065649885 -0.0065649885 2.8445111e-08 -3.0019219e-06 7.1498778e-06 -4.0626206e-06 -0.0065649885 0 20831400 -0.006564996 -0.006564996 5.1865852e-08 -3.4087558e-06 7.8079499e-06 -4.2435966e-06 -0.006564996 0 20831500 -0.0065650031 -0.0065650031 7.3357075e-08 -3.2997361e-06 7.5813215e-06 -4.0615141e-06 -0.0065650031 0 20831600 -0.0065650098 -0.0065650098 9.2722541e-08 -3.1933053e-06 7.3604725e-06 -3.8889996e-06 -0.0065650098 0 20831700 -0.0065650162 -0.0065650162 1.1013074e-07 -3.0910652e-06 7.1470208e-06 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Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.454 | 39.454 | 39.454 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1751 | 1.1751 | 1.1751 | 0.0 | 2.68 Output | 0.0033805 | 0.0033805 | 0.0033805 | 0.0 | 0.01 Modify | 0.06377 | 0.06377 | 0.06377 | 0.0 | 0.15 Other | | 3.169 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20841168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20841168 -0.0065604538 -0.0065604538 0.0062093258 0.00056614663 -0.0016936866 0.019755517 -0.0065604538 0 20841200 -0.0065604748 -0.0065604748 6.2699484e-05 -0.00038418747 -0.00063651065 0.0012087966 -0.0065604748 0 20841300 -0.0065604899 -0.0065604899 7.9287711e-08 -3.5185468e-06 1.1883485e-05 -8.1270756e-06 -0.0065604899 0 20841400 -0.0065605041 -0.0065605041 1.2098381e-07 -3.3873848e-06 1.2017269e-05 -8.2669323e-06 -0.0065605041 0 20841500 -0.0065605176 -0.0065605176 1.5949285e-07 -3.2671092e-06 1.1654081e-05 -7.9084931e-06 -0.0065605176 0 20841600 -0.0065605303 -0.0065605303 1.9398446e-07 -3.1517873e-06 1.1303208e-05 -7.5694675e-06 -0.0065605303 0 20841700 -0.0065605423 -0.0065605423 2.2479206e-07 -3.0416446e-06 1.0964857e-05 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atom move = 1 6.72202e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.37 Output | 0.019792 | 0.019792 | 0.019792 | 0.0 | 0.05 Modify | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.26 Other | | 3.09 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20851168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20851168 -0.0065554115 -0.0065554115 0.0071971392 -0.00057387992 -0.0010222682 0.023187566 -0.0065554115 0 20851200 -0.0065554405 -0.0065554405 7.3895194e-05 -0.00060920031 -0.00058155375 0.0014124396 -0.0065554405 0 20851300 -0.006555462 -0.006555462 3.4526621e-07 -1.9757574e-06 1.5372262e-05 -1.2360706e-05 -0.006555462 0 20851400 -0.0065554821 -0.0065554821 3.9392742e-07 -1.4800335e-06 1.5059767e-05 -1.2397951e-05 -0.0065554821 0 20851500 -0.0065555011 -0.0065555011 4.3872724e-07 -1.4122622e-06 1.4589994e-05 -1.186155e-05 -0.0065555011 0 20851600 -0.0065555191 -0.0065555191 4.7814305e-07 -1.3489237e-06 1.4138115e-05 -1.1354762e-05 -0.0065555191 0 20851700 -0.0065555362 -0.0065555362 5.1265087e-07 -1.2892379e-06 1.3703141e-05 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-2.5605069e-06 -0.0065558585 0 20856300 -0.0065558615 -0.0065558615 4.2305113e-07 -2.8026436e-07 4.0501402e-06 -2.5007225e-06 -0.0065558615 0 20856400 -0.0065558644 -0.0065558644 4.1518712e-07 -2.7363813e-07 3.9622096e-06 -2.4430101e-06 -0.0065558644 0 20856500 -0.0065558673 -0.0065558673 4.0745775e-07 -2.6724494e-07 3.876897e-06 -2.3872788e-06 -0.0065558673 0 20856600 -0.0065558701 -0.0065558701 3.9986505e-07 -2.6107433e-07 3.7941119e-06 -2.3334424e-06 -0.0065558701 0 20856700 -0.0065558728 -0.0065558728 3.9241052e-07 -2.551164e-07 3.7137671e-06 -2.2814191e-06 -0.0065558728 0 20856800 -0.0065558754 -0.0065558754 3.8509521e-07 -2.4936176e-07 3.6357787e-06 -2.2311313e-06 -0.0065558754 0 20856900 -0.006555878 -0.006555878 3.7791972e-07 -2.4380154e-07 3.560066e-06 -2.1825053e-06 -0.006555878 0 20857000 -0.0065558806 -0.0065558806 3.7088431e-07 -2.3842731e-07 3.4865513e-06 -2.1354711e-06 -0.0065558806 0 20857100 -0.0065558831 -0.0065558831 3.6398886e-07 -2.3323111e-07 3.41516e-06 -2.0899624e-06 -0.0065558831 0 20857200 -0.0065558855 -0.0065558855 3.5723298e-07 -2.2820534e-07 3.3458202e-06 -2.0459159e-06 -0.0065558855 0 20857300 -0.0065558879 -0.0065558879 3.5061599e-07 -2.2334284e-07 3.2784625e-06 -2.0032717e-06 -0.0065558879 0 20857400 -0.0065558903 -0.0065558903 3.4413699e-07 -2.1863676e-07 3.2130203e-06 -1.9619725e-06 -0.0065558903 0 20857500 -0.0065558925 -0.0065558925 3.3779486e-07 -2.1408063e-07 3.1494294e-06 -1.9219642e-06 -0.0065558925 0 20857600 -0.0065558948 -0.0065558948 3.3158825e-07 -2.0966829e-07 3.0876281e-06 -1.883195e-06 -0.0065558948 0 20857700 -0.006555897 -0.006555897 3.2551572e-07 -2.0539389e-07 3.0275567e-06 -1.8456157e-06 -0.006555897 0 20857800 -0.0065558992 -0.0065558992 3.1957562e-07 -2.0125184e-07 2.969158e-06 -1.8091793e-06 -0.0065558992 0 20857900 -0.0065559013 -0.0065559013 3.1376622e-07 -1.9723687e-07 2.9123767e-06 -1.7738412e-06 -0.0065559013 0 20858000 -0.0065559034 -0.0065559034 3.0808564e-07 -1.9334392e-07 2.8571597e-06 -1.7395588e-06 -0.0065559034 0 20858100 -0.0065559054 -0.0065559054 3.0253195e-07 -1.895682e-07 2.8034555e-06 -1.7062914e-06 -0.0065559054 0 20858200 -0.0065559074 -0.0065559074 2.971031e-07 -1.8590513e-07 2.7512148e-06 -1.6740004e-06 -0.0065559074 0 20858300 -0.0065559094 -0.0065559094 2.91797e-07 -1.8235035e-07 2.7003901e-06 -1.6426487e-06 -0.0065559094 0 20858400 -0.0065559114 -0.0065559114 2.8661152e-07 -1.7889971e-07 2.6509353e-06 -1.612201e-06 -0.0065559114 0 20858500 -0.0065559133 -0.0065559133 2.8154444e-07 -1.7554924e-07 2.6028062e-06 -1.5826237e-06 -0.0065559133 0 20858600 -0.0065559151 -0.0065559151 2.7659354e-07 -1.7229517e-07 2.5559602e-06 -1.5538844e-06 -0.0065559151 0 20858700 -0.006555917 -0.006555917 2.7175658e-07 -1.6913388e-07 2.5103562e-06 -1.5259526e-06 -0.006555917 0 20858800 -0.0065559188 -0.0065559188 2.670313e-07 -1.6606193e-07 2.4659545e-06 -1.4987986e-06 -0.0065559188 0 20858900 -0.0065559206 -0.0065559206 2.6241538e-07 -1.6307604e-07 2.4227167e-06 -1.4723945e-06 -0.0065559206 0 20859000 -0.0065559223 -0.0065559223 2.5790658e-07 -1.6017305e-07 2.3806061e-06 -1.4467133e-06 -0.0065559223 0 20859100 -0.006555924 -0.006555924 2.5350259e-07 -1.5734997e-07 2.3395871e-06 -1.4217293e-06 -0.006555924 0 20859200 -0.0065559257 -0.0065559257 2.4920116e-07 -1.5460393e-07 2.2996252e-06 -1.3974178e-06 -0.0065559257 0 20859300 -0.0065559274 -0.0065559274 2.4500001e-07 -1.5193216e-07 2.2606874e-06 -1.3737552e-06 -0.0065559274 0 20859400 -0.0065559291 -0.0065559291 2.408969e-07 -1.4933206e-07 2.2227417e-06 -1.3507189e-06 -0.0065559291 0 20859500 -0.0065559307 -0.0065559307 2.3688961e-07 -1.4680109e-07 2.1857573e-06 -1.3282874e-06 -0.0065559307 0 20859600 -0.0065559323 -0.0065559323 2.3297592e-07 -1.4433686e-07 2.1497043e-06 -1.3064397e-06 -0.0065559323 0 20859700 -0.0065559338 -0.0065559338 2.2915367e-07 -1.4193704e-07 2.1145541e-06 -1.2851561e-06 -0.0065559338 0 20859800 -0.0065559354 -0.0065559354 2.2542069e-07 -1.3959944e-07 2.0802789e-06 -1.2644174e-06 -0.0065559354 0 20859900 -0.0065559369 -0.0065559369 2.2177485e-07 -1.3732194e-07 2.0468519e-06 -1.2442054e-06 -0.0065559369 0 20860000 -0.0065559384 -0.0065559384 2.1821408e-07 -1.3510249e-07 2.0142472e-06 -1.2245025e-06 -0.0065559384 0 20860100 -0.0065559399 -0.0065559399 2.1473631e-07 -1.3293917e-07 1.9824399e-06 -1.2052918e-06 -0.0065559399 0 20860200 -0.0065559414 -0.0065559414 2.1133952e-07 -1.3083009e-07 1.9514059e-06 -1.1865572e-06 -0.0065559414 0 20860300 -0.0065559428 -0.0065559428 2.0802171e-07 -1.2877347e-07 1.9211218e-06 -1.1682832e-06 -0.0065559428 0 20860400 -0.0065559442 -0.0065559442 2.0478094e-07 -1.2676758e-07 1.8915651e-06 -1.1504547e-06 -0.0065559442 0 20860500 -0.0065559456 -0.0065559456 2.0161529e-07 -1.2481077e-07 1.8627142e-06 -1.1330575e-06 -0.0065559456 0 20860600 -0.006555947 -0.006555947 1.9852288e-07 -1.2290145e-07 1.8345479e-06 -1.1160778e-06 -0.006555947 0 20860700 -0.0065559484 -0.0065559484 1.9550186e-07 -1.2103811e-07 1.8070461e-06 -1.0995024e-06 -0.0065559484 0 20860800 -0.0065559497 -0.0065559497 1.9255045e-07 -1.1921926e-07 1.780189e-06 -1.0833184e-06 -0.0065559497 0 20860900 -0.006555951 -0.006555951 1.8966686e-07 -1.1744351e-07 1.7539577e-06 -1.0675136e-06 -0.006555951 0 20861000 -0.0065559523 -0.0065559523 1.8684937e-07 -1.1570951e-07 1.7283339e-06 -1.0520763e-06 -0.0065559523 0 20861100 -0.0065559536 -0.0065559536 1.8409631e-07 -1.1401594e-07 1.7032999e-06 -1.036995e-06 -0.0065559536 0 20861168 -0.0065559545 -0.0065559545 1.8226017e-07 -1.1288677e-07 1.6866049e-06 -1.0269376e-06 -0.0065559545 0 Loop time of 43.9979 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655541153921 -0.00655595447217 -0.00655595448488 Force two-norm initial, final = 6.31516e-05 3.56451e-06 Force max component initial, final = 6.12398e-05 9.13641e-07 Final line search alpha, max atom move = 1 9.13641e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.086 | 40.086 | 40.086 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82299 | 0.82299 | 0.82299 | 0.0 | 1.87 Output | 0.044144 | 0.044144 | 0.044144 | 0.0 | 0.10 Modify | 0.051377 | 0.051377 | 0.051377 | 0.0 | 0.12 Other | | 2.994 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20861168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20861168 -0.0065504259 -0.0065504259 0.0074289863 -0.0016180646 -0.00078335597 0.02468838 -0.0065504259 0 20861200 -0.0065504592 -0.0065504592 7.7752482e-05 -0.00074277672 -0.00052976732 0.0015058015 -0.0065504592 0 20861300 -0.006550484 -0.006550484 8.1460838e-07 9.6370352e-07 1.6994921e-05 -1.5514799e-05 -0.006550484 0 20861400 -0.0065505073 -0.0065505073 8.5383309e-07 1.6074944e-06 1.6404226e-05 -1.5450222e-05 -0.0065505073 0 20861500 -0.0065505294 -0.0065505294 8.8952129e-07 1.5766441e-06 1.5883725e-05 -1.4791806e-05 -0.0065505294 0 20861600 -0.0065505503 -0.0065505503 9.196154e-07 1.5445812e-06 1.5384174e-05 -1.4169909e-05 -0.0065505503 0 20861700 -0.0065505701 -0.0065505701 9.4464819e-07 1.5125538e-06 1.4903834e-05 -1.3582443e-05 -0.0065505701 0 20861800 -0.006550589 -0.006550589 9.6510794e-07 1.4806466e-06 1.4441864e-05 -1.3027187e-05 -0.006550589 0 20861900 -0.0065506068 -0.0065506068 9.8144062e-07 1.4489314e-06 1.3997467e-05 -1.2502077e-05 -0.0065506068 0 20862000 -0.0065506238 -0.0065506238 9.9405343e-07 1.4174714e-06 1.3569884e-05 -1.2005195e-05 -0.0065506238 0 20862100 -0.00655064 -0.00655064 1.0033181e-06 1.3863215e-06 1.3158393e-05 -1.153476e-05 -0.00655064 0 20862200 -0.0065506554 -0.0065506554 1.009574e-06 1.3555294e-06 1.2762308e-05 -1.1089115e-05 -0.0065506554 0 20862300 -0.00655067 -0.00655067 1.0131307e-06 1.3251362e-06 1.2380975e-05 -1.0666719e-05 -0.00655067 0 20862400 -0.006550684 -0.006550684 1.0142705e-06 1.2951773e-06 1.2013771e-05 -1.0266136e-05 -0.006550684 0 20862500 -0.0065506973 -0.0065506973 1.0132509e-06 1.2656826e-06 1.1660103e-05 -9.8860326e-06 -0.0065506973 0 20862600 -0.0065507101 -0.0065507101 1.0103067e-06 1.2366772e-06 1.1319406e-05 -9.5251631e-06 -0.0065507101 0 20862700 -0.0065507223 -0.0065507223 1.0056516e-06 1.2081821e-06 1.0991141e-05 -9.1823684e-06 -0.0065507223 0 20862800 -0.0065507339 -0.0065507339 9.9948042e-07 1.1802142e-06 1.0674795e-05 -8.8565676e-06 -0.0065507339 0 20862900 -0.0065507451 -0.0065507451 9.9197031e-07 1.1527872e-06 1.0369876e-05 -8.5467522e-06 -0.0065507451 0 20863000 -0.0065507558 -0.0065507558 9.8328253e-07 1.1259115e-06 1.0075917e-05 -8.2519813e-06 -0.0065507558 0 20863100 -0.0065507661 -0.0065507661 9.7356365e-07 1.0995947e-06 9.7924727e-06 -7.9713765e-06 -0.0065507661 0 20863200 -0.006550776 -0.006550776 9.6294686e-07 1.0738423e-06 9.5191154e-06 -7.7041171e-06 -0.006550776 0 20863300 -0.0065507855 -0.0065507855 9.5155303e-07 1.0486571e-06 9.2554385e-06 -7.4494365e-06 -0.0065507855 0 20863400 -0.0065507946 -0.0065507946 9.3949185e-07 1.0240404e-06 9.0010532e-06 -7.206618e-06 -0.0065507946 0 20863500 -0.0065508033 -0.0065508033 9.2686272e-07 9.999914e-07 8.7555878e-06 -6.9749911e-06 -0.0065508033 0 20863600 -0.0065508118 -0.0065508118 9.1375564e-07 9.7650812e-07 8.5186874e-06 -6.7539286e-06 -0.0065508118 0 20863700 -0.0065508199 -0.0065508199 9.0025203e-07 9.5358702e-07 8.2900124e-06 -6.5428433e-06 -0.0065508199 0 20863800 -0.0065508278 -0.0065508278 8.8642547e-07 9.3122345e-07 8.0692383e-06 -6.3411854e-06 -0.0065508278 0 20863900 -0.0065508354 -0.0065508354 8.723423e-07 9.0941175e-07 7.8560547e-06 -6.1484395e-06 -0.0065508354 0 20864000 -0.0065508427 -0.0065508427 8.5806238e-07 8.8814534e-07 7.6501646e-06 -5.9641228e-06 -0.0065508427 0 20864100 -0.0065508498 -0.0065508498 8.4363951e-07 8.674169e-07 7.4512839e-06 -5.7877823e-06 -0.0065508498 0 20864200 -0.0065508567 -0.0065508567 8.2912204e-07 8.4721841e-07 7.2591407e-06 -5.618993e-06 -0.0065508567 0 20864300 -0.0065508633 -0.0065508633 8.1455333e-07 8.2754137e-07 7.0734747e-06 -5.4573561e-06 -0.0065508633 0 20864400 -0.0065508697 -0.0065508697 7.9997215e-07 8.0837672e-07 6.8940367e-06 -5.302497e-06 -0.0065508697 0 20864500 -0.006550876 -0.006550876 7.8541313e-07 7.8971507e-07 6.7205881e-06 -5.1540637e-06 -0.006550876 0 20864600 -0.006550882 -0.006550882 7.7090711e-07 7.7154672e-07 6.5529003e-06 -5.0117256e-06 -0.006550882 0 20864700 -0.0065508879 -0.0065508879 7.5648145e-07 7.5386166e-07 6.3907544e-06 -4.8751717e-06 -0.0065508879 0 20864800 -0.0065508936 -0.0065508936 7.4216036e-07 7.3664974e-07 6.2339405e-06 -4.7441092e-06 -0.0065508936 0 20864900 -0.0065508991 -0.0065508991 7.2796519e-07 7.1990067e-07 6.0822578e-06 -4.6182629e-06 -0.0065508991 0 20865000 -0.0065509045 -0.0065509045 7.1391471e-07 7.0360402e-07 5.9355134e-06 -4.4973733e-06 -0.0065509045 0 20865100 -0.0065509098 -0.0065509098 7.0002525e-07 6.8774934e-07 5.7935227e-06 -4.3811963e-06 -0.0065509098 0 20865200 -0.0065509149 -0.0065509149 6.8631103e-07 6.7232614e-07 5.6561085e-06 -4.2695016e-06 -0.0065509149 0 20865300 -0.0065509199 -0.0065509199 6.7278431e-07 6.5732398e-07 5.5231011e-06 -4.1620721e-06 -0.0065509199 0 20865400 -0.0065509247 -0.0065509247 6.5945556e-07 6.4273242e-07 5.3943373e-06 -4.0587031e-06 -0.0065509247 0 20865500 -0.0065509294 -0.0065509294 6.4633365e-07 6.2854111e-07 5.2696611e-06 -3.9592013e-06 -0.0065509294 0 20865600 -0.006550934 -0.006550934 6.3342598e-07 6.1473978e-07 5.1489224e-06 -3.8633843e-06 -0.006550934 0 20865700 -0.0065509385 -0.0065509385 6.2073866e-07 6.0131827e-07 5.0319774e-06 -3.7710797e-06 -0.0065509385 0 20865800 -0.0065509429 -0.0065509429 6.082766e-07 5.8826657e-07 4.918688e-06 -3.6821247e-06 -0.0065509429 0 20865900 -0.0065509472 -0.0065509472 5.9604361e-07 5.7557475e-07 4.8089215e-06 -3.5963655e-06 -0.0065509472 0 20866000 -0.0065509514 -0.0065509514 5.8404257e-07 5.6323313e-07 4.7025508e-06 -3.5136562e-06 -0.0065509514 0 20866100 -0.0065509555 -0.0065509555 5.7227548e-07 5.5123208e-07 4.5994537e-06 -3.4338593e-06 -0.0065509555 0 20866153 -0.0065509576 -0.0065509576 5.6624948e-07 5.45123e-07 4.5470977e-06 -3.3934723e-06 -0.0065509576 0 Loop time of 22.0185 on 1 procs for 4985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655042588063 -0.00655095764263 -0.00655095764263 Force two-norm initial, final = 6.74004e-05 6.33648e-06 Force max component initial, final = 6.52334e-05 1.5369e-06 Final line search alpha, max atom move = 0.5 7.68449e-07 Iterations, force evaluations = 4985 4986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57526 | 0.57526 | 0.57526 | 0.0 | 2.61 Output | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.10 Modify | 0.041943 | 0.041943 | 0.041943 | 0.0 | 0.19 Other | | 1.767 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20866153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20866153 -0.006545267 -0.006545267 0.0077281429 -0.0021306019 -0.00016436421 0.025479395 -0.006545267 0 20866200 -0.0065453111 -0.0065453111 1.1501039e-05 -0.00028927826 -0.00012023642 0.00044401779 -0.0065453111 0 20866300 -0.0065453462 -0.0065453462 1.0168875e-06 5.4864796e-06 2.0443174e-05 -2.2878991e-05 -0.0065453462 0 20866400 -0.0065453795 -0.0065453795 1.0720949e-06 5.6435538e-06 1.9640144e-05 -2.2067413e-05 -0.0065453795 0 20866500 -0.0065454109 -0.0065454109 1.1197464e-06 5.4794474e-06 1.8998045e-05 -2.1118253e-05 -0.0065454109 0 20866600 -0.0065454408 -0.0065454408 1.1597036e-06 5.3199491e-06 1.8382536e-05 -2.0223374e-05 -0.0065454408 0 20866700 -0.0065454691 -0.0065454691 1.1927301e-06 5.1655849e-06 1.7791829e-05 -1.9379224e-05 -0.0065454691 0 20866800 -0.0065454961 -0.0065454961 1.2195213e-06 5.0162118e-06 1.7224774e-05 -1.8582422e-05 -0.0065454961 0 20866900 -0.0065455217 -0.0065455217 1.2407098e-06 4.8716862e-06 1.6680283e-05 -1.782984e-05 -0.0065455217 0 20867000 -0.006545546 -0.006545546 1.2568704e-06 4.7318659e-06 1.6157325e-05 -1.711858e-05 -0.006545546 0 20867100 -0.0065455692 -0.0065455692 1.2685261e-06 4.5966103e-06 1.5654923e-05 -1.6445956e-05 -0.0065455692 0 20867200 -0.0065455914 -0.0065455914 1.2761518e-06 4.4657808e-06 1.5172152e-05 -1.5809477e-05 -0.0065455914 0 20867300 -0.0065456125 -0.0065456125 1.2801794e-06 4.3392412e-06 1.470813e-05 -1.5206833e-05 -0.0065456125 0 20867400 -0.0065456327 -0.0065456327 1.2810009e-06 4.2168575e-06 1.4262025e-05 -1.463588e-05 -0.0065456327 0 20867500 -0.006545652 -0.006545652 1.2789725e-06 4.0984985e-06 1.3833043e-05 -1.4094624e-05 -0.006545652 0 20867600 -0.0065456704 -0.0065456704 1.2744173e-06 3.9840357e-06 1.3420431e-05 -1.3581215e-05 -0.0065456704 0 20867700 -0.0065456881 -0.0065456881 1.2676285e-06 3.8733435e-06 1.3023473e-05 -1.3093931e-05 -0.0065456881 0 20867800 -0.0065457051 -0.0065457051 1.2588721e-06 3.7662993e-06 1.264149e-05 -1.2631173e-05 -0.0065457051 0 20867900 -0.0065457214 -0.0065457214 1.248389e-06 3.6627833e-06 1.2273834e-05 -1.2191451e-05 -0.0065457214 0 20868000 -0.006545737 -0.006545737 1.2363976e-06 3.562679e-06 1.191989e-05 -1.1773376e-05 -0.006545737 0 20868100 -0.006545752 -0.006545752 1.2230954e-06 3.4658729e-06 1.1579071e-05 -1.1375657e-05 -0.006545752 0 20868200 -0.0065457665 -0.0065457665 1.2086613e-06 3.3722545e-06 1.1250819e-05 -1.099709e-05 -0.0065457665 0 20868300 -0.0065457804 -0.0065457804 1.1932567e-06 3.2817166e-06 1.0934603e-05 -1.063655e-05 -0.0065457804 0 20868400 -0.0065457938 -0.0065457938 1.1770277e-06 3.194155e-06 1.0629917e-05 -1.0292989e-05 -0.0065457938 0 20868500 -0.0065458068 -0.0065458068 1.1601057e-06 3.1094684e-06 1.0336278e-05 -9.9654295e-06 -0.0065458068 0 20868600 -0.0065458193 -0.0065458193 1.1426095e-06 3.0275588e-06 1.0053227e-05 -9.652957e-06 -0.0065458193 0 20868700 -0.0065458313 -0.0065458313 1.1246459e-06 2.9483311e-06 9.7803242e-06 -9.3547176e-06 -0.0065458313 0 20868800 -0.006545843 -0.006545843 1.1063109e-06 2.8716931e-06 9.5171521e-06 -9.0699126e-06 -0.006545843 0 20868900 -0.0065458543 -0.0065458543 1.0876906e-06 2.7975555e-06 9.2633114e-06 -8.7977952e-06 -0.0065458543 0 20869000 -0.0065458652 -0.0065458652 1.0688623e-06 2.7258319e-06 9.0184213e-06 -8.5376662e-06 -0.0065458652 0 20869100 -0.0065458758 -0.0065458758 1.0498953e-06 2.6564387e-06 8.7821182e-06 -8.2888711e-06 -0.0065458758 0 20869200 -0.0065458861 -0.0065458861 1.0308511e-06 2.589295e-06 8.554055e-06 -8.0507967e-06 -0.0065458861 0 20869300 -0.006545896 -0.006545896 1.0117849e-06 2.5243227e-06 8.3339002e-06 -7.8228681e-06 -0.006545896 0 20869400 -0.0065459057 -0.0065459057 9.927456e-07 2.4614462e-06 8.121337e-06 -7.6045463e-06 -0.0065459057 0 20869500 -0.0065459151 -0.0065459151 9.7377654e-07 2.4005923e-06 7.9160629e-06 -7.3953256e-06 -0.0065459151 0 20869600 -0.0065459242 -0.0065459242 9.5491604e-07 2.3416906e-06 7.7177887e-06 -7.1947312e-06 -0.0065459242 0 20869700 -0.0065459331 -0.0065459331 9.3619789e-07 2.2846728e-06 7.526238e-06 -7.0023171e-06 -0.0065459331 0 20869800 -0.0065459417 -0.0065459417 9.176517e-07 2.2294732e-06 7.3411464e-06 -6.8176645e-06 -0.0065459417 0 20869900 -0.0065459502 -0.0065459502 8.9930333e-07 2.1760282e-06 7.1622612e-06 -6.6403794e-06 -0.0065459502 0 20870000 -0.0065459584 -0.0065459584 8.8117522e-07 2.1242766e-06 6.9893404e-06 -6.4700914e-06 -0.0065459584 0 20870100 -0.0065459664 -0.0065459664 8.6328676e-07 2.0741591e-06 6.8221529e-06 -6.3064518e-06 -0.0065459664 0 20870200 -0.0065459742 -0.0065459742 8.4565455e-07 2.0256187e-06 6.6604772e-06 -6.1491323e-06 -0.0065459742 0 20870300 -0.0065459818 -0.0065459818 8.2829264e-07 1.9786003e-06 6.5041014e-06 -5.9978238e-06 -0.0065459818 0 20870400 -0.0065459892 -0.0065459892 8.1121286e-07 1.9330507e-06 6.3528227e-06 -5.8522348e-06 -0.0065459892 0 20870500 -0.0065459965 -0.0065459965 7.9442496e-07 1.8889187e-06 6.2064469e-06 -5.7120908e-06 -0.0065459965 0 20870600 -0.0065460036 -0.0065460036 7.7793686e-07 1.846155e-06 6.0647879e-06 -5.5771324e-06 -0.0065460036 0 20870700 -0.0065460105 -0.0065460105 7.6175482e-07 1.8047119e-06 5.9276676e-06 -5.447115e-06 -0.0065460105 0 20870800 -0.0065460173 -0.0065460173 7.4588362e-07 1.7645434e-06 5.7949153e-06 -5.3218079e-06 -0.0065460173 0 20870900 -0.0065460239 -0.0065460239 7.3032669e-07 1.7256053e-06 5.6663675e-06 -5.2009927e-06 -0.0065460239 0 20871000 -0.0065460304 -0.0065460304 7.1508629e-07 1.6878549e-06 5.5418673e-06 -5.0844634e-06 -0.0065460304 0 20871100 -0.0065460368 -0.0065460368 7.001636e-07 1.6512511e-06 5.4212646e-06 -4.9720249e-06 -0.0065460368 0 20871200 -0.006546043 -0.006546043 6.8555886e-07 1.6157541e-06 5.3044152e-06 -4.8634928e-06 -0.006546043 0 20871300 -0.0065460491 -0.0065460491 6.7127146e-07 1.5813259e-06 5.1911811e-06 -4.7586926e-06 -0.0065460491 0 20871400 -0.0065460551 -0.0065460551 6.5730005e-07 1.5479295e-06 5.0814298e-06 -4.6574591e-06 -0.0065460551 0 20871500 -0.006546061 -0.006546061 6.4364263e-07 1.5155295e-06 4.9750342e-06 -4.5596357e-06 -0.006546061 0 20871600 -0.0065460668 -0.0065460668 6.3029661e-07 1.4840916e-06 4.8718724e-06 -4.4650741e-06 -0.0065460668 0 20871700 -0.0065460725 -0.0065460725 6.1725887e-07 1.4535828e-06 4.7718274e-06 -4.3736336e-06 -0.0065460725 0 20871800 -0.006546078 -0.006546078 6.0452589e-07 1.4239715e-06 4.674787e-06 -4.2851809e-06 -0.006546078 0 20871900 -0.0065460835 -0.0065460835 5.9209373e-07 1.395227e-06 4.5806434e-06 -4.1995893e-06 -0.0065460835 0 20872000 -0.0065460888 -0.0065460888 5.7995815e-07 1.3673198e-06 4.4892933e-06 -4.1167386e-06 -0.0065460888 0 20872100 -0.0065460941 -0.0065460941 5.681146e-07 1.3402214e-06 4.4006372e-06 -4.0365148e-06 -0.0065460941 0 20872200 -0.0065460993 -0.0065460993 5.565583e-07 1.3139045e-06 4.3145799e-06 -3.9588095e-06 -0.0065460993 0 20872300 -0.0065461044 -0.0065461044 5.452843e-07 1.2883427e-06 4.2310297e-06 -3.8835194e-06 -0.0065461044 0 20872400 -0.0065461094 -0.0065461094 5.3428745e-07 1.2635105e-06 4.1498986e-06 -3.8105467e-06 -0.0065461094 0 20872500 -0.0065461143 -0.0065461143 5.2356247e-07 1.2393833e-06 4.0711022e-06 -3.7397981e-06 -0.0065461143 0 20872600 -0.0065461192 -0.0065461192 5.1310398e-07 1.2159377e-06 3.9945592e-06 -3.6711849e-06 -0.0065461192 0 20872700 -0.006546124 -0.006546124 5.0290655e-07 1.1931507e-06 3.9201915e-06 -3.6046225e-06 -0.006546124 0 20872800 -0.0065461287 -0.0065461287 4.9296467e-07 1.1710004e-06 3.8479242e-06 -3.5400306e-06 -0.0065461287 0 20872900 -0.0065461333 -0.0065461333 4.832728e-07 1.1494658e-06 3.777685e-06 -3.4773324e-06 -0.0065461333 0 20873000 -0.0065461378 -0.0065461378 4.7382539e-07 1.1285263e-06 3.7094048e-06 -3.4164549e-06 -0.0065461378 0 20873100 -0.0065461423 -0.0065461423 4.6461689e-07 1.1081623e-06 3.6430168e-06 -3.3573285e-06 -0.0065461423 0 20873200 -0.0065461468 -0.0065461468 4.5564175e-07 1.088355e-06 3.5784569e-06 -3.2998866e-06 -0.0065461468 0 20873300 -0.0065461511 -0.0065461511 4.4689447e-07 1.0690859e-06 3.5156633e-06 -3.2440658e-06 -0.0065461511 0 20873400 -0.0065461554 -0.0065461554 4.3836959e-07 1.0503376e-06 3.4545769e-06 -3.1898057e-06 -0.0065461554 0 20873500 -0.0065461597 -0.0065461597 4.3006168e-07 1.0320929e-06 3.3951405e-06 -3.1370484e-06 -0.0065461597 0 20873600 -0.0065461638 -0.0065461638 4.2196539e-07 1.0143357e-06 3.3372991e-06 -3.0857386e-06 -0.0065461638 0 20873700 -0.0065461679 -0.0065461679 4.1407543e-07 9.9704999e-07 3.281e-06 -3.0358237e-06 -0.0065461679 0 20873800 -0.006546172 -0.006546172 4.0638658e-07 9.8022064e-07 3.2261921e-06 -2.9872531e-06 -0.006546172 0 20873900 -0.006546176 -0.006546176 3.9889369e-07 9.6383297e-07 3.1728267e-06 -2.9399786e-06 -0.006546176 0 20874000 -0.00654618 -0.00654618 3.915917e-07 9.4787281e-07 3.1208564e-06 -2.8939541e-06 -0.00654618 0 20874100 -0.0065461839 -0.0065461839 3.8447566e-07 9.3232652e-07 3.0702359e-06 -2.8491354e-06 -0.0065461839 0 20874200 -0.0065461877 -0.0065461877 3.7754066e-07 9.1718091e-07 3.0209214e-06 -2.8054803e-06 -0.0065461877 0 20874300 -0.0065461915 -0.0065461915 3.7078194e-07 9.0242331e-07 2.9728708e-06 -2.7629483e-06 -0.0065461915 0 20874400 -0.0065461953 -0.0065461953 3.641948e-07 8.8804145e-07 2.9260436e-06 -2.7215006e-06 -0.0065461953 0 20874500 -0.006546199 -0.006546199 3.5777465e-07 8.7402349e-07 2.8804006e-06 -2.6811001e-06 -0.006546199 0 20874600 -0.0065462027 -0.0065462027 3.5151698e-07 8.6035804e-07 2.8359041e-06 -2.6417112e-06 -0.0065462027 0 20874700 -0.0065462063 -0.0065462063 3.454174e-07 8.4703409e-07 2.7925179e-06 -2.6032998e-06 -0.0065462063 0 20874800 -0.0065462098 -0.0065462098 3.3947161e-07 8.3404101e-07 2.7502069e-06 -2.5658331e-06 -0.0065462098 0 20874900 -0.0065462134 -0.0065462134 3.3367541e-07 8.2136855e-07 2.7089375e-06 -2.5292798e-06 -0.0065462134 0 20875000 -0.0065462169 -0.0065462169 3.2802473e-07 8.0900683e-07 2.668677e-06 -2.4936097e-06 -0.0065462169 0 20875100 -0.0065462203 -0.0065462203 3.2251554e-07 7.9694629e-07 2.6293942e-06 -2.4587939e-06 -0.0065462203 0 20875200 -0.0065462237 -0.0065462237 3.1714394e-07 7.8517769e-07 2.5910588e-06 -2.4248047e-06 -0.0065462237 0 20875300 -0.0065462271 -0.0065462271 3.1190613e-07 7.7369216e-07 2.5536416e-06 -2.3916153e-06 -0.0065462271 0 20875400 -0.0065462304 -0.0065462304 3.0679842e-07 7.624811e-07 2.5171144e-06 -2.3592003e-06 -0.0065462304 0 20875500 -0.0065462337 -0.0065462337 3.0181718e-07 7.5153618e-07 2.4814502e-06 -2.3275349e-06 -0.0065462337 0 20875600 -0.006546237 -0.006546237 2.969589e-07 7.4084942e-07 2.4466228e-06 -2.2965955e-06 -0.006546237 0 20875700 -0.0065462402 -0.0065462402 2.9222017e-07 7.3041308e-07 2.4126068e-06 -2.2663594e-06 -0.0065462402 0 20875800 -0.0065462434 -0.0065462434 2.8759763e-07 7.2021966e-07 2.3793779e-06 -2.2368047e-06 -0.0065462434 0 20875900 -0.0065462465 -0.0065462465 2.8308806e-07 7.1026196e-07 2.3469125e-06 -2.2079103e-06 -0.0065462465 0 20876000 -0.0065462496 -0.0065462496 2.7868829e-07 7.0053299e-07 2.3151879e-06 -2.179656e-06 -0.0065462496 0 20876100 -0.0065462527 -0.0065462527 2.7439527e-07 6.9102602e-07 2.2841822e-06 -2.1520224e-06 -0.0065462527 0 20876153 -0.0065462543 -0.0065462543 2.7216221e-07 6.8607509e-07 2.2680333e-06 -2.1376218e-06 -0.0065462543 0 Loop time of 44.2569 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654526701705 -0.00654625427253 -0.00654625430298 Force two-norm initial, final = 7.03494e-05 5.51716e-06 Force max component initial, final = 6.73553e-05 1.37058e-06 Final line search alpha, max atom move = 1 1.37058e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.146 | 40.146 | 40.146 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83223 | 0.83223 | 0.83223 | 0.0 | 1.88 Output | 0.0033565 | 0.0033565 | 0.0033565 | 0.0 | 0.01 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.25 Other | | 3.167 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20876153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20876153 -0.0065412591 -0.0065412591 0.0069050087 -0.0028103126 7.3253417e-05 0.023452085 -0.0065412591 0 20876200 -0.0065412943 -0.0065412943 1.1366147e-05 -0.00029423922 -8.4628903e-05 0.00041296656 -0.0065412943 0 20876300 -0.0065413189 -0.0065413189 1.7646226e-06 7.3391019e-06 1.620583e-05 -1.8251064e-05 -0.0065413189 0 20876400 -0.0065413423 -0.0065413423 1.7631376e-06 7.4771953e-06 1.5498458e-05 -1.768624e-05 -0.0065413423 0 20876500 -0.0065413646 -0.0065413646 1.7585708e-06 7.2511292e-06 1.5009494e-05 -1.6984911e-05 -0.0065413646 0 20876600 -0.0065413858 -0.0065413858 1.7504404e-06 7.0325057e-06 1.4540442e-05 -1.6321626e-05 -0.0065413858 0 20876700 -0.006541406 -0.006541406 1.7391706e-06 6.8218169e-06 1.4089714e-05 -1.5694019e-05 -0.006541406 0 20876800 -0.0065414254 -0.0065414254 1.7251459e-06 6.618756e-06 1.3656496e-05 -1.5099814e-05 -0.0065414254 0 20876900 -0.0065414438 -0.0065414438 1.7087146e-06 6.4230267e-06 1.3240014e-05 -1.4536896e-05 -0.0065414438 0 20877000 -0.0065414615 -0.0065414615 1.6901915e-06 6.2343441e-06 1.2839532e-05 -1.4003302e-05 -0.0065414615 0 20877100 -0.0065414784 -0.0065414784 1.669861e-06 6.0524349e-06 1.2454353e-05 -1.3497204e-05 -0.0065414784 0 20877200 -0.0065414946 -0.0065414946 1.64798e-06 5.8770367e-06 1.2083811e-05 -1.3016907e-05 -0.0065414946 0 20877300 -0.0065415101 -0.0065415101 1.6247802e-06 5.7078974e-06 1.1727274e-05 -1.2560831e-05 -0.0065415101 0 20877400 -0.006541525 -0.006541525 1.6004706e-06 5.5447752e-06 1.1384141e-05 -1.2127504e-05 -0.006541525 0 20877500 -0.0065415394 -0.0065415394 1.5752391e-06 5.3874377e-06 1.1053839e-05 -1.1715559e-05 -0.0065415394 0 20877600 -0.0065415532 -0.0065415532 1.5492549e-06 5.235662e-06 1.0735822e-05 -1.132372e-05 -0.0065415532 0 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-0.0065420439 0 20885900 -0.0065420471 -0.0065420471 2.83462e-07 9.9440705e-07 2.0442937e-06 -2.1883148e-06 -0.0065420471 0 20886000 -0.0065420502 -0.0065420502 2.7896329e-07 9.8174606e-07 2.0185994e-06 -2.1634556e-06 -0.0065420502 0 20886100 -0.0065420533 -0.0065420533 2.7457599e-07 9.6936754e-07 1.9934746e-06 -2.1391142e-06 -0.0065420533 0 20886153 -0.006542055 -0.006542055 2.7229477e-07 9.6291861e-07 1.9803837e-06 -2.126418e-06 -0.006542055 0 Loop time of 44.1948 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654125911387 -0.00654205495672 -0.0065420549876 Force two-norm initial, final = 6.45652e-05 5.55708e-06 Force max component initial, final = 6.20281e-05 1.29813e-06 Final line search alpha, max atom move = 1 1.29813e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.86 | 39.86 | 39.86 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9225 | 0.9225 | 0.9225 | 0.0 | 2.09 Output | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.10 Modify | 0.010651 | 0.010651 | 0.010651 | 0.0 | 0.02 Other | | 3.357 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20886153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20886153 -0.0065373464 -0.0065373464 0.0066459452 -0.0021067342 0.000284435 0.021760135 -0.0065373464 0 20886200 -0.006537376 -0.006537376 1.1364289e-05 -0.00025414075 -8.617345e-05 0.00037440706 -0.006537376 0 20886300 -0.0065373966 -0.0065373966 2.1141969e-06 8.7508962e-06 1.4028386e-05 -1.6436691e-05 -0.0065373966 0 20886400 -0.0065374162 -0.0065374162 2.0901114e-06 8.7807236e-06 1.3444005e-05 -1.5954395e-05 -0.0065374162 0 20886500 -0.0065374349 -0.0065374349 2.0645423e-06 8.5147999e-06 1.3029161e-05 -1.5350334e-05 -0.0065374349 0 20886600 -0.0065374528 -0.0065374528 2.0370062e-06 8.2581665e-06 1.2630885e-05 -1.4778033e-05 -0.0065374528 0 20886700 -0.0065374698 -0.0065374698 2.0077977e-06 8.0110688e-06 1.2247892e-05 -1.4235567e-05 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-0.0065380601 2.9597209e-07 1.2181881e-06 1.8727405e-06 -2.2030123e-06 -0.0065380601 0 20896000 -0.0065380633 -0.0065380633 2.912157e-07 1.2032745e-06 1.8500858e-06 -2.1797132e-06 -0.0065380633 0 20896100 -0.0065380665 -0.0065380665 2.8657621e-07 1.1886894e-06 1.8279276e-06 -2.1568884e-06 -0.0065380665 0 20896153 -0.0065380682 -0.0065380682 2.8416353e-07 1.1810893e-06 1.8163801e-06 -2.1449788e-06 -0.0065380682 0 Loop time of 43.6008 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653734641259 -0.00653806814208 -0.00653806817377 Force two-norm initial, final = 5.97366e-05 5.62919e-06 Force max component initial, final = 5.75806e-05 1.25478e-06 Final line search alpha, max atom move = 1 1.25478e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.393 | 39.393 | 39.393 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98261 | 0.98261 | 0.98261 | 0.0 | 2.25 Output | 0.023599 | 0.023599 | 0.023599 | 0.0 | 0.05 Modify | 0.026813 | 0.026813 | 0.026813 | 0.0 | 0.06 Other | | 3.175 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20896153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20896153 -0.0065345489 -0.0065345489 0.0050235955 -0.0026656708 0.0002453502 0.017491107 -0.0065345489 0 20896200 -0.0065345696 -0.0065345696 9.3895682e-06 -0.0002344515 -4.3748196e-05 0.0003063684 -0.0065345696 0 20896300 -0.0065345853 -0.0065345853 2.2485216e-06 8.871535e-06 1.1577886e-05 -1.3703857e-05 -0.0065345853 0 20896400 -0.0065346004 -0.0065346004 2.2086347e-06 8.917505e-06 1.1036076e-05 -1.3327677e-05 -0.0065346004 0 20896500 -0.0065346148 -0.0065346148 2.1686177e-06 8.6527308e-06 1.070458e-05 -1.2851458e-05 -0.0065346148 0 20896600 -0.0065346286 -0.0065346286 2.128006e-06 8.3970793e-06 1.038621e-05 -1.2399272e-05 -0.0065346286 0 20896700 -0.0065346418 -0.0065346418 2.0869727e-06 8.1508719e-06 1.0079764e-05 -1.1969718e-05 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-0.0065351458 2.9237862e-07 1.3192382e-06 1.6321112e-06 -2.0742135e-06 -0.0065351458 0 20906000 -0.0065351489 -0.0065351489 2.8771082e-07 1.3038526e-06 1.6131611e-06 -2.0538812e-06 -0.0065351489 0 20906100 -0.0065351519 -0.0065351519 2.831564e-07 1.2888005e-06 1.5946213e-06 -2.0339526e-06 -0.0065351519 0 20906153 -0.0065351535 -0.0065351535 2.8078743e-07 1.2809549e-06 1.5849575e-06 -2.0235501e-06 -0.0065351535 0 Loop time of 43.8749 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653454886679 -0.00653515345494 -0.00653515348495 Force two-norm initial, final = 4.86075e-05 5.47804e-06 Force max component initial, final = 4.63058e-05 1.15957e-06 Final line search alpha, max atom move = 1 1.15957e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.68 | 39.68 | 39.68 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0435 | 1.0435 | 1.0435 | 0.0 | 2.38 Output | 0.0033052 | 0.0033052 | 0.0033052 | 0.0 | 0.01 Modify | 0.010465 | 0.010465 | 0.010465 | 0.0 | 0.02 Other | | 3.138 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20906153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20906153 -0.0065318953 -0.0065318953 0.0047379103 -0.0016191707 0.00028450964 0.015548392 -0.0065318953 0 20906200 -0.0065319112 -0.0065319112 8.8562332e-06 -0.00018106486 -5.8114496e-05 0.00026574806 -0.0065319112 0 20906300 -0.0065319232 -0.0065319232 2.2003166e-06 8.4243378e-06 9.3852495e-06 -1.1208637e-05 -0.0065319232 0 20906400 -0.0065319348 -0.0065319348 2.1538042e-06 8.3943563e-06 9.000142e-06 -1.0933086e-05 -0.0065319348 0 20906500 -0.0065319459 -0.0065319459 2.1079696e-06 8.1530355e-06 8.7403164e-06 -1.0569443e-05 -0.0065319459 0 20906600 -0.0065319567 -0.0065319567 2.0624004e-06 7.9200402e-06 8.4904012e-06 -1.022324e-05 -0.0065319567 0 20906700 -0.006531967 -0.006531967 2.0171839e-06 7.6954893e-06 8.249574e-06 -9.8935115e-06 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-0.0065324046 -0.0065324046 2.8508057e-07 1.3432265e-06 1.4448986e-06 -1.9328834e-06 -0.0065324046 0 20916000 -0.0065324074 -0.0065324074 2.8064416e-07 1.3282981e-06 1.4288997e-06 -1.9152653e-06 -0.0065324074 0 20916100 -0.0065324103 -0.0065324103 2.7631271e-07 1.3136856e-06 1.4132388e-06 -1.8979863e-06 -0.0065324103 0 20916153 -0.0065324118 -0.0065324118 2.7405858e-07 1.3060659e-06 1.4050723e-06 -1.8889625e-06 -0.0065324118 0 Loop time of 43.7645 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653189527736 -0.00653241178504 -0.00653241181348 Force two-norm initial, final = 4.29277e-05 5.33226e-06 Force max component initial, final = 4.11781e-05 1.07886e-06 Final line search alpha, max atom move = 1 1.07886e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.829 | 39.829 | 39.829 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1534 | 1.1534 | 1.1534 | 0.0 | 2.64 Output | 0.044002 | 0.044002 | 0.044002 | 0.0 | 0.10 Modify | 0.03092 | 0.03092 | 0.03092 | 0.0 | 0.07 Other | | 2.708 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20916153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20916153 -0.0065301121 -0.0065301121 0.0033860605 -0.0015913 0.00022622075 0.011523261 -0.0065301121 0 20916200 -0.0065301217 -0.0065301217 6.7551639e-06 -0.00014683536 -3.2563215e-05 0.00019966407 -0.0065301217 0 20916300 -0.0065301301 -0.0065301301 1.9539537e-06 7.0778981e-06 7.1522402e-06 -8.3682772e-06 -0.0065301301 0 20916400 -0.0065301382 -0.0065301382 1.9081562e-06 7.0718289e-06 6.840099e-06 -8.1874594e-06 -0.0065301382 0 20916500 -0.006530146 -0.006530146 1.8634499e-06 6.8776051e-06 6.651622e-06 -7.9388773e-06 -0.006530146 0 20916600 -0.0065301536 -0.0065301536 1.819505e-06 6.689816e-06 6.4701873e-06 -7.7014883e-06 -0.0065301536 0 20916700 -0.006530161 -0.006530161 1.7763482e-06 6.5086304e-06 6.2951253e-06 -7.4747112e-06 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-0.0065304878 0 20925000 -0.0065304905 -0.0065304905 2.9710979e-07 1.380207e-06 1.3360691e-06 -1.8249467e-06 -0.0065304905 0 20925100 -0.0065304932 -0.0065304932 2.9232212e-07 1.3644435e-06 1.3208142e-06 -1.8082914e-06 -0.0065304932 0 20925200 -0.0065304958 -0.0065304958 2.8764981e-07 1.3490259e-06 1.3058939e-06 -1.7919704e-06 -0.0065304958 0 20925300 -0.0065304985 -0.0065304985 2.8308958e-07 1.3339441e-06 1.2912985e-06 -1.7759739e-06 -0.0065304985 0 20925400 -0.0065305011 -0.0065305011 2.7863821e-07 1.3191884e-06 1.2770187e-06 -1.7602925e-06 -0.0065305011 0 20925500 -0.0065305037 -0.0065305037 2.7429262e-07 1.3047496e-06 1.2630455e-06 -1.7449173e-06 -0.0065305037 0 20925600 -0.0065305063 -0.0065305063 2.700498e-07 1.2906186e-06 1.2493702e-06 -1.7298394e-06 -0.0065305063 0 20925700 -0.0065305089 -0.0065305089 2.6590685e-07 1.2767867e-06 1.2359842e-06 -1.7150503e-06 -0.0065305089 0 20925800 -0.0065305115 -0.0065305115 2.6186095e-07 1.2632454e-06 1.2228795e-06 -1.7005421e-06 -0.0065305115 0 20925900 -0.006530514 -0.006530514 2.5790937e-07 1.2499867e-06 1.2100481e-06 -1.6863066e-06 -0.006530514 0 20926000 -0.0065305166 -0.0065305166 2.5404947e-07 1.2370025e-06 1.1974824e-06 -1.6723365e-06 -0.0065305166 0 20926100 -0.0065305191 -0.0065305191 2.5027866e-07 1.2242853e-06 1.185175e-06 -1.6586243e-06 -0.0065305191 0 20926153 -0.0065305205 -0.0065305205 2.4831542e-07 1.2176508e-06 1.1787543e-06 -1.6514589e-06 -0.0065305205 0 Loop time of 44.0172 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653011205826 -0.00653052043622 -0.00653052046144 Force two-norm initial, final = 3.22239e-05 5.0221e-06 Force max component initial, final = 3.05288e-05 9.59378e-07 Final line search alpha, max atom move = 1 9.59378e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.69 | 39.69 | 39.69 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8733 | 0.8733 | 0.8733 | 0.0 | 1.98 Output | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.14 Modify | 0.010624 | 0.010624 | 0.010624 | 0.0 | 0.02 Other | | 3.382 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20926153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20926153 -0.006528793 -0.006528793 0.0025724548 -0.00087278184 0.00030574636 0.0082843999 -0.006528793 0 20926200 -0.0065287985 -0.0065287985 5.1808493e-06 -9.905758e-05 -2.5959832e-05 0.00014055996 -0.0065287985 0 20926300 -0.0065288041 -0.0065288041 1.5844318e-06 5.4752983e-06 5.1391198e-06 -5.8611226e-06 -0.0065288041 0 20926400 -0.0065288095 -0.0065288095 1.5454413e-06 5.4567651e-06 4.9339379e-06 -5.7543791e-06 -0.0065288095 0 20926500 -0.0065288148 -0.0065288148 1.5075651e-06 5.3155103e-06 4.8058458e-06 -5.5986608e-06 -0.0065288148 0 20926600 -0.0065288199 -0.0065288199 1.4705667e-06 5.1787856e-06 4.6823515e-06 -5.4494371e-06 -0.0065288199 0 20926700 -0.006528825 -0.006528825 1.4344411e-06 5.0466923e-06 4.563029e-06 -5.3063979e-06 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-1.6494012e-06 -0.0065290582 0 20934100 -0.0065290606 -0.0065290606 2.9206642e-07 1.3191624e-06 1.1913908e-06 -1.6343539e-06 -0.0065290606 0 20934200 -0.006529063 -0.006529063 2.8727354e-07 1.3038823e-06 1.1775594e-06 -1.6196211e-06 -0.006529063 0 20934300 -0.0065290653 -0.0065290653 2.8259758e-07 1.2889463e-06 1.1640398e-06 -1.6051933e-06 -0.0065290653 0 20934400 -0.0065290677 -0.0065290677 2.7803518e-07 1.2743444e-06 1.1508227e-06 -1.5910616e-06 -0.0065290677 0 20934500 -0.00652907 -0.00652907 2.7358307e-07 1.260067e-06 1.1378993e-06 -1.5772171e-06 -0.00652907 0 20934600 -0.0065290723 -0.0065290723 2.6923811e-07 1.2461045e-06 1.1252612e-06 -1.5636513e-06 -0.0065290723 0 20934700 -0.0065290746 -0.0065290746 2.6499723e-07 1.2324478e-06 1.1129e-06 -1.5503562e-06 -0.0065290746 0 20934800 -0.0065290769 -0.0065290769 2.6085745e-07 1.2190882e-06 1.1008079e-06 -1.5373238e-06 -0.0065290769 0 20934900 -0.0065290792 -0.0065290792 2.5681592e-07 1.2060172e-06 1.0889771e-06 -1.5245465e-06 -0.0065290792 0 20935000 -0.0065290815 -0.0065290815 2.5286984e-07 1.1932265e-06 1.0774002e-06 -1.5120171e-06 -0.0065290815 0 20935100 -0.0065290838 -0.0065290838 2.4901652e-07 1.1807081e-06 1.0660699e-06 -1.4997285e-06 -0.0065290838 0 20935200 -0.006529086 -0.006529086 2.4525334e-07 1.1684544e-06 1.0549793e-06 -1.4876737e-06 -0.006529086 0 20935300 -0.0065290883 -0.0065290883 2.4157775e-07 1.1564579e-06 1.0441217e-06 -1.4758463e-06 -0.0065290883 0 20935400 -0.0065290905 -0.0065290905 2.3798731e-07 1.1447113e-06 1.0334904e-06 -1.4642398e-06 -0.0065290905 0 20935500 -0.0065290927 -0.0065290927 2.3447964e-07 1.1332078e-06 1.0230792e-06 -1.4528481e-06 -0.0065290927 0 20935600 -0.0065290949 -0.0065290949 2.3105243e-07 1.1219405e-06 1.012882e-06 -1.4416653e-06 -0.0065290949 0 20935700 -0.0065290972 -0.0065290972 2.2770343e-07 1.110903e-06 1.0028929e-06 -1.4306855e-06 -0.0065290972 0 20935800 -0.0065290994 -0.0065290994 2.2443048e-07 1.1000888e-06 9.9310601e-07 -1.4199034e-06 -0.0065290994 0 20935900 -0.0065291015 -0.0065291015 2.2123148e-07 1.0894919e-06 9.8351594e-07 -1.4093134e-06 -0.0065291015 0 20936000 -0.0065291037 -0.0065291037 2.181044e-07 1.0791063e-06 9.7411727e-07 -1.3989104e-06 -0.0065291037 0 20936100 -0.0065291059 -0.0065291059 2.1504723e-07 1.0689262e-06 9.649048e-07 -1.3886893e-06 -0.0065291059 0 20936153 -0.006529107 -0.006529107 2.1345463e-07 1.0636123e-06 9.6009594e-07 -1.3833443e-06 -0.006529107 0 Loop time of 43.9605 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652879301298 -0.00652910700692 -0.0065291070285 Force two-norm initial, final = 2.33644e-05 4.6458e-06 Force max component initial, final = 2.19538e-05 8.6981e-07 Final line search alpha, max atom move = 1 8.6981e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97847 | 0.97847 | 0.97847 | 0.0 | 2.23 Output | 0.019589 | 0.019589 | 0.019589 | 0.0 | 0.04 Modify | 0.047345 | 0.047345 | 0.047345 | 0.0 | 0.11 Other | | 3.178 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20936153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20936153 -0.006528264 -0.006528264 0.0012707319 -0.0010409419 3.02326e-05 0.0048229051 -0.006528264 0 20936200 -0.0065282666 -0.0065282666 2.9021704e-06 -7.240416e-05 -6.1735403e-06 8.7284212e-05 -0.0065282666 0 20936300 -0.00652827 -0.00652827 1.0587681e-06 3.5116882e-06 3.2123521e-06 -3.5477359e-06 -0.00652827 0 20936400 -0.0065282733 -0.0065282733 1.0323981e-06 3.5343431e-06 3.0643604e-06 -3.5015094e-06 -0.0065282733 0 20936500 -0.0065282765 -0.0065282765 1.0068726e-06 3.451802e-06 2.9923159e-06 -3.4235001e-06 -0.0065282765 0 20936600 -0.0065282797 -0.0065282797 9.820404e-07 3.3716796e-06 2.9228268e-06 -3.3483852e-06 -0.0065282797 0 20936700 -0.0065282829 -0.0065282829 9.5788588e-07 3.2941342e-06 2.8555684e-06 -3.2760449e-06 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-0.0065284534 0 20944100 -0.0065284553 -0.0065284553 2.1432552e-07 1.0140432e-06 8.7620323e-07 -1.2472698e-06 -0.0065284553 0 20944200 -0.0065284572 -0.0065284572 2.1113916e-07 1.0039554e-06 8.6744635e-07 -1.2379843e-06 -0.0065284572 0 20944300 -0.0065284591 -0.0065284591 2.0802727e-07 9.9408039e-07 8.588744e-07 -1.228873e-06 -0.0065284591 0 20944400 -0.006528461 -0.006528461 2.0498776e-07 9.8441215e-07 8.5048214e-07 -1.219931e-06 -0.006528461 0 20944500 -0.0065284628 -0.0065284628 2.0201859e-07 9.7494489e-07 8.4226455e-07 -1.2111537e-06 -0.0065284628 0 20944600 -0.0065284647 -0.0065284647 1.9911779e-07 9.6567298e-07 8.3421675e-07 -1.2025364e-06 -0.0065284647 0 20944700 -0.0065284666 -0.0065284666 1.9628344e-07 9.5659099e-07 8.26334e-07 -1.1940747e-06 -0.0065284666 0 20944800 -0.0065284684 -0.0065284684 1.9351369e-07 9.4769365e-07 8.1861174e-07 -1.1857643e-06 -0.0065284684 0 20944900 -0.0065284703 -0.0065284703 1.9080676e-07 9.3897589e-07 8.1104555e-07 -1.1776012e-06 -0.0065284703 0 20945000 -0.0065284721 -0.0065284721 1.8816088e-07 9.3043273e-07 8.0363113e-07 -1.1695812e-06 -0.0065284721 0 20945100 -0.0065284739 -0.0065284739 1.8557439e-07 9.2205944e-07 7.9636434e-07 -1.1617006e-06 -0.0065284739 0 20945200 -0.0065284758 -0.0065284758 1.8304564e-07 9.1385138e-07 7.8924115e-07 -1.1539556e-06 -0.0065284758 0 20945300 -0.0065284776 -0.0065284776 1.8057305e-07 9.0580406e-07 7.8225768e-07 -1.1463426e-06 -0.0065284776 0 20945400 -0.0065284794 -0.0065284794 1.7815508e-07 8.9791315e-07 7.7541014e-07 -1.1388581e-06 -0.0065284794 0 20945500 -0.0065284812 -0.0065284812 1.7579024e-07 8.9017445e-07 7.686949e-07 -1.1314986e-06 -0.0065284812 0 20945600 -0.006528483 -0.006528483 1.734771e-07 8.8258389e-07 7.6210841e-07 -1.124261e-06 -0.006528483 0 20945700 -0.0065284848 -0.0065284848 1.7121422e-07 8.7513751e-07 7.5564723e-07 -1.1171421e-06 -0.0065284848 0 20945800 -0.0065284866 -0.0065284866 1.6900029e-07 8.6783149e-07 7.4930806e-07 -1.1101387e-06 -0.0065284866 0 20945900 -0.0065284883 -0.0065284883 1.6683396e-07 8.6066216e-07 7.4308767e-07 -1.1032479e-06 -0.0065284883 0 20946000 -0.0065284901 -0.0065284901 1.6471396e-07 8.5362587e-07 7.3698293e-07 -1.0964669e-06 -0.0065284901 0 20946100 -0.0065284919 -0.0065284919 1.6263906e-07 8.4671919e-07 7.3099083e-07 -1.0897929e-06 -0.0065284919 0 20946153 -0.0065284928 -0.0065284928 1.6155723e-07 8.4311003e-07 7.2785968e-07 -1.086298e-06 -0.0065284928 0 Loop time of 43.9587 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065282639905 -0.00652849278506 -0.00652849280264 Force two-norm initial, final = 1.43342e-05 4.19284e-06 Force max component initial, final = 1.27834e-05 7.62189e-07 Final line search alpha, max atom move = 1 7.62189e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.536 | 39.536 | 39.536 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0725 | 1.0725 | 1.0725 | 0.0 | 2.44 Output | 0.019614 | 0.019614 | 0.019614 | 0.0 | 0.04 Modify | 0.030866 | 0.030866 | 0.030866 | 0.0 | 0.07 Other | | 3.299 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20946153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20946153 -0.0065281592 -0.0065281592 0.00050626603 -0.00027118896 4.7894854e-05 0.0017420922 -0.0065281592 0 20946200 -0.0065281603 -0.0065281603 1.2024643e-06 -2.3025508e-05 -3.4276934e-06 3.0060594e-05 -0.0065281603 0 20946300 -0.0065281623 -0.0065281623 4.8714737e-07 1.7108671e-06 1.5099e-06 -1.7593249e-06 -0.0065281623 0 20946400 -0.0065281643 -0.0065281643 4.7590303e-07 1.711493e-06 1.4609777e-06 -1.7447617e-06 -0.0065281643 0 20946500 -0.0065281663 -0.0065281663 4.6502537e-07 1.6799797e-06 1.4338592e-06 -1.7187627e-06 -0.0065281663 0 20946600 -0.0065281682 -0.0065281682 4.5446089e-07 1.6493259e-06 1.4076134e-06 -1.6935567e-06 -0.0065281682 0 20946700 -0.0065281702 -0.0065281702 4.4420022e-07 1.6195763e-06 1.3821418e-06 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-0.0065283174 0 20955900 -0.0065283187 -0.0065283187 1.0286273e-07 6.0011002e-07 5.0948812e-07 -8.0100996e-07 -0.0065283187 0 20956000 -0.0065283201 -0.0065283201 1.0183905e-07 5.9652476e-07 5.0642537e-07 -7.9743296e-07 -0.0065283201 0 20956100 -0.0065283215 -0.0065283215 1.0083486e-07 5.9299471e-07 5.0340992e-07 -7.9390006e-07 -0.0065283215 0 20956153 -0.0065283222 -0.0065283222 1.0031035e-07 5.9114571e-07 5.0183052e-07 -7.9204519e-07 -0.0065283222 0 Loop time of 43.8926 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652815924993 -0.00652832221295 -0.00652832222668 Force two-norm initial, final = 6.48242e-06 3.70623e-06 Force max component initial, final = 4.61803e-06 6.42764e-07 Final line search alpha, max atom move = 1 6.42764e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.529 | 39.529 | 39.529 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98612 | 0.98612 | 0.98612 | 0.0 | 2.25 Output | 0.064494 | 0.064494 | 0.064494 | 0.0 | 0.15 Modify | 0.010435 | 0.010435 | 0.010435 | 0.0 | 0.02 Other | | 3.303 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20956153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20956153 -0.0065285675 -0.0065285675 -0.00037390441 0.00017509736 -5.9326045e-06 -0.001290878 -0.0065285675 0 20956200 -0.0065285682 -0.0065285682 -6.8275445e-07 1.6634321e-05 5.3690346e-06 -2.4051619e-05 -0.0065285682 0 20956300 -0.0065285695 -0.0065285695 -1.586725e-07 -4.332193e-08 -7.1194279e-08 -3.6150129e-07 -0.0065285695 0 20956400 -0.0065285708 -0.0065285708 -1.5223072e-07 -4.8787623e-08 -4.7731645e-08 -3.601729e-07 -0.0065285708 0 20956500 -0.0065285721 -0.0065285721 -1.4604138e-07 -3.4814881e-08 -3.5520184e-08 -3.6778909e-07 -0.0065285721 0 20956600 -0.0065285734 -0.0065285734 -1.4006535e-07 -2.1292212e-08 -2.3778098e-08 -3.7512573e-07 -0.0065285734 0 20956700 -0.0065285747 -0.0065285747 -1.3429486e-07 -8.2465967e-09 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0 20965800 -0.0065286797 -0.0065286797 2.4183568e-08 3.134919e-07 2.6759044e-07 -5.0853163e-07 -0.0065286797 0 20965900 -0.0065286807 -0.0065286807 2.4428259e-08 3.1350417e-07 2.6761069e-07 -5.0783009e-07 -0.0065286807 0 20966000 -0.0065286817 -0.0065286817 2.4663973e-08 3.1349662e-07 2.6761373e-07 -5.0711843e-07 -0.0065286817 0 20966100 -0.0065286827 -0.0065286827 2.4890994e-08 3.1346994e-07 2.6760013e-07 -5.0639708e-07 -0.0065286827 0 20966153 -0.0065286833 -0.0065286833 2.5007881e-08 3.1344826e-07 2.6758638e-07 -5.06011e-07 -0.0065286833 0 Loop time of 43.7308 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652856745606 -0.00652868328111 -0.00652868329135 Force two-norm initial, final = 5.02478e-06 3.20017e-06 Force max component initial, final = 3.42209e-06 5.52168e-07 Final line search alpha, max atom move = 1 5.52168e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99832 | 0.99832 | 0.99832 | 0.0 | 2.28 Output | 0.0033827 | 0.0033827 | 0.0033827 | 0.0 | 0.01 Modify | 0.047242 | 0.047242 | 0.047242 | 0.0 | 0.11 Other | | 3.218 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20966153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20966153 -0.0065293739 -0.0065293739 -0.0010597807 0.00089298351 1.6567474e-05 -0.0040888931 -0.0065293739 0 20966200 -0.0065293753 -0.0065293753 -2.3437682e-06 6.2853267e-05 8.0858314e-06 -7.7970403e-05 -0.0065293753 0 20966300 -0.0065293766 -0.0065293766 -8.2710976e-07 -1.5336398e-06 -1.5270944e-06 5.7940487e-07 -0.0065293766 0 20966400 -0.0065293779 -0.0065293779 -8.0232234e-07 -1.5732693e-06 -1.420763e-06 5.8706524e-07 -0.0065293779 0 20966500 -0.0065293792 -0.0065293792 -7.7846313e-07 -1.5237211e-06 -1.375695e-06 5.6402668e-07 -0.0065293792 0 20966600 -0.0065293804 -0.0065293804 -7.5540509e-07 -1.47547e-06 -1.3321926e-06 5.4144727e-07 -0.0065293804 0 20966700 -0.0065293816 -0.0065293816 -7.3311761e-07 -1.4286812e-06 -1.2900117e-06 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1.0869242e-08 -2.3700876e-07 -0.0065294596 0 20975700 -0.0065294604 -0.0065294604 -6.8700317e-08 1.8562517e-08 1.412777e-08 -2.3879124e-07 -0.0065294604 0 20975800 -0.0065294611 -0.0065294611 -6.7044356e-08 2.2083094e-08 1.7302659e-08 -2.4051882e-07 -0.0065294611 0 20975900 -0.0065294619 -0.0065294619 -6.5427817e-08 2.5513345e-08 2.0396186e-08 -2.4219298e-07 -0.0065294619 0 20976000 -0.0065294626 -0.0065294626 -6.3849636e-08 2.8855717e-08 2.3410586e-08 -2.4381521e-07 -0.0065294626 0 20976100 -0.0065294634 -0.0065294634 -6.2308748e-08 3.2112634e-08 2.6348029e-08 -2.4538691e-07 -0.0065294634 0 20976153 -0.0065294637 -0.0065294637 -6.1506858e-08 3.3804941e-08 2.7874371e-08 -2.4619989e-07 -0.0065294637 0 Loop time of 43.7835 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652937392172 -0.00652946373547 -0.00652946374285 Force two-norm initial, final = 1.16858e-05 2.71568e-06 Force max component initial, final = 1.08393e-05 4.64182e-07 Final line search alpha, max atom move = 1 4.64182e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.169 | 39.169 | 39.169 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92589 | 0.92589 | 0.92589 | 0.0 | 2.11 Output | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 0.01 Modify | 0.010438 | 0.010438 | 0.010438 | 0.0 | 0.02 Other | | 3.675 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20976153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20976153 -0.0065306767 -0.0065306767 -0.0018592211 0.00073345561 2.2981911e-05 -0.0063341007 -0.0065306767 0 20976200 -0.0065306794 -0.0065306794 -4.1151918e-06 7.4333866e-05 2.9435515e-05 -0.00011611496 -0.0065306794 0 20976300 -0.0065306813 -0.0065306813 -1.5357167e-06 -2.8697183e-06 -2.8649815e-06 1.1275498e-06 -0.0065306813 0 20976400 -0.0065306832 -0.0065306832 -1.4911996e-06 -2.8752064e-06 -2.7492565e-06 1.150864e-06 -0.0065306832 0 20976500 -0.006530685 -0.006530685 -1.4483567e-06 -2.7974871e-06 -2.6745605e-06 1.1269775e-06 -0.006530685 0 20976600 -0.0065306868 -0.0065306868 -1.4069826e-06 -2.7218232e-06 -2.6021704e-06 1.1030458e-06 -0.0065306868 0 20976700 -0.0065306885 -0.0065306885 -1.3670183e-06 -2.6483282e-06 -2.5318599e-06 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20985700 -0.0065309931 -0.0065309931 -1.8578593e-07 -2.8986043e-07 -2.7797505e-07 1.0477702e-08 -0.0065309931 0 20985800 -0.0065309937 -0.0065309937 -1.8243639e-07 -2.8276801e-07 -2.7119104e-07 6.6498801e-09 -0.0065309937 0 20985900 -0.0065309942 -0.0065309942 -1.7916149e-07 -2.7583491e-07 -2.6455945e-07 2.9099049e-09 -0.0065309942 0 20986000 -0.0065309948 -0.0065309948 -1.7595924e-07 -2.6905701e-07 -2.5807634e-07 -7.4436682e-10 -0.0065309948 0 20986100 -0.0065309953 -0.0065309953 -1.7282771e-07 -2.624303e-07 -2.5173785e-07 -4.3149961e-09 -0.0065309953 0 20986153 -0.0065309956 -0.0065309956 -1.7119606e-07 -2.5897812e-07 -2.4843582e-07 -6.1742346e-09 -0.0065309956 0 Loop time of 43.9407 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653067674829 -0.00653099556809 -0.00653099557344 Force two-norm initial, final = 1.74945e-05 2.31381e-06 Force max component initial, final = 1.67897e-05 4.03277e-07 Final line search alpha, max atom move = 1 4.03277e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1345 | 1.1345 | 1.1345 | 0.0 | 2.58 Output | 0.0033543 | 0.0033543 | 0.0033543 | 0.0 | 0.01 Modify | 0.047374 | 0.047374 | 0.047374 | 0.0 | 0.11 Other | | 3.252 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20986153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20986153 -0.0065326132 -0.0065326132 -0.0024727367 0.0013102546 9.1025314e-05 -0.00881949 -0.0065326132 0 20986200 -0.006532618 -0.006532618 -5.6658898e-06 0.00011366384 3.5386682e-05 -0.0001660482 -0.006532618 0 20986300 -0.0065326212 -0.0065326212 -2.2307838e-06 -3.7790029e-06 -4.1794127e-06 1.2660642e-06 -0.0065326212 0 20986400 -0.0065326242 -0.0065326242 -2.1679248e-06 -3.8247877e-06 -4.003092e-06 1.3241053e-06 -0.0065326242 0 20986500 -0.0065326271 -0.0065326271 -2.1074364e-06 -3.7306876e-06 -3.9039807e-06 1.3123591e-06 -0.0065326271 0 20986600 -0.0065326298 -0.0065326298 -2.0490331e-06 -3.638841e-06 -3.807838e-06 1.2995798e-06 -0.0065326298 0 20986700 -0.0065326325 -0.0065326325 -1.9926291e-06 -3.5494881e-06 -3.7143035e-06 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component initial, final = 2.33735e-05 3.39069e-07 Final line search alpha, max atom move = 1 3.39069e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1008 | 1.1008 | 1.1008 | 0.0 | 2.53 Output | 0.023705 | 0.023705 | 0.023705 | 0.0 | 0.05 Modify | 0.047197 | 0.047197 | 0.047197 | 0.0 | 0.11 Other | | 3.09 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20996153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20996153 -0.0065352658 -0.0065352658 -0.0038513692 0.0012522622 -0.00036201071 -0.012444359 -0.0065352658 0 20996200 -0.0065352748 -0.0065352748 -8.1661959e-06 0.00015471558 4.8806955e-05 -0.00022802112 -0.0065352748 0 20996300 -0.0065352799 -0.0065352799 -2.9831009e-06 -4.4070072e-06 -5.5616938e-06 1.0193984e-06 -0.0065352799 0 20996400 -0.0065352847 -0.0065352847 -2.9012194e-06 -4.4966101e-06 -5.3368026e-06 1.1297544e-06 -0.0065352847 0 20996500 -0.0065352894 -0.0065352894 -2.8224219e-06 -4.394264e-06 -5.2147913e-06 1.1417896e-06 -0.0065352894 0 20996600 -0.0065352939 -0.0065352939 -2.746338e-06 -4.2941364e-06 -5.0962643e-06 1.1513868e-06 -0.0065352939 0 20996700 -0.0065352982 -0.0065352982 -2.672855e-06 -4.1965824e-06 -4.980755e-06 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final = 3.29731e-05 3.65317e-07 Final line search alpha, max atom move = 1 3.65317e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.348 | 39.348 | 39.348 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98971 | 0.98971 | 0.98971 | 0.0 | 2.25 Output | 0.044116 | 0.044116 | 0.044116 | 0.0 | 0.10 Modify | 0.051323 | 0.051323 | 0.051323 | 0.0 | 0.12 Other | | 3.465 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21006153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21006153 -0.006538201 -0.006538201 -0.0041707962 0.0016287156 -0.00020738207 -0.013933722 -0.006538201 0 21006200 -0.0065382128 -0.0065382128 -9.1705305e-06 0.00017884379 5.5341715e-05 -0.0002616971 -0.0065382128 0 21006300 -0.0065382201 -0.0065382201 -3.5772303e-06 -4.4607591e-06 -6.7303013e-06 4.593694e-07 -0.0065382201 0 21006400 -0.006538227 -0.006538227 -3.4804065e-06 -4.5866363e-06 -6.470918e-06 6.1633469e-07 -0.006538227 0 21006500 -0.0065382337 -0.0065382337 -3.3872329e-06 -4.4874475e-06 -6.3312161e-06 6.5696497e-07 -0.0065382337 0 21006600 -0.0065382401 -0.0065382401 -3.2972865e-06 -4.3902451e-06 -6.1953368e-06 6.9372243e-07 -0.0065382401 0 21006700 -0.0065382463 -0.0065382463 -3.210432e-06 -4.295463e-06 -6.0627475e-06 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3.69073e-05 5.50486e-07 Final line search alpha, max atom move = 1 5.50486e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1009 | 1.1009 | 1.1009 | 0.0 | 2.50 Output | 0.0032744 | 0.0032744 | 0.0032744 | 0.0 | 0.01 Modify | 0.047307 | 0.047307 | 0.047307 | 0.0 | 0.11 Other | | 3.231 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21016153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21016153 -0.0065416061 -0.0065416061 -0.0047244209 0.0017065023 -0.00017037174 -0.015709393 -0.0065416061 0 21016200 -0.0065416212 -0.0065416212 -1.0334385e-05 0.0001989886 6.7969851e-05 -0.0002979616 -0.0065416212 0 21016300 -0.006541631 -0.006541631 -4.087754e-06 -4.0609388e-06 -7.833328e-06 -3.689952e-07 -0.006541631 0 21016400 -0.0065416405 -0.0065416405 -3.9785799e-06 -4.2188098e-06 -7.5569153e-06 -1.6001468e-07 -0.0065416405 0 21016500 -0.0065416495 -0.0065416495 -3.8735206e-06 -4.1312257e-06 -7.4023597e-06 -8.6976446e-08 -0.0065416495 0 21016600 -0.0065416582 -0.0065416582 -3.7721131e-06 -4.0452713e-06 -7.2518219e-06 -1.9246164e-08 -0.0065416582 0 21016700 -0.0065416666 -0.0065416666 -3.6742033e-06 -3.961424e-06 -7.1047447e-06 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21023900 -0.0065419066 -0.0065419066 -8.7053585e-07 -1.0932499e-06 -1.962964e-06 4.4460636e-07 -0.0065419066 0 21024000 -0.006541908 -0.006541908 -8.57431e-07 -1.077282e-06 -1.9339894e-06 4.3897843e-07 -0.006541908 0 21024100 -0.0065419093 -0.0065419093 -8.4461077e-07 -1.0616381e-06 -1.9056041e-06 4.334099e-07 -0.0065419093 0 21024200 -0.0065419106 -0.0065419106 -8.3206752e-07 -1.0463105e-06 -1.8777943e-06 4.2790225e-07 -0.0065419106 0 21024300 -0.0065419119 -0.0065419119 -8.1979385e-07 -1.0312919e-06 -1.8505465e-06 4.224568e-07 -0.0065419119 0 21024400 -0.0065419131 -0.0065419131 -8.0778258e-07 -1.0165748e-06 -1.8238476e-06 4.1707469e-07 -0.0065419131 0 21024500 -0.0065419144 -0.0065419144 -7.9602676e-07 -1.0021523e-06 -1.7976849e-06 4.117569e-07 -0.0065419144 0 21024600 -0.0065419156 -0.0065419156 -7.8451967e-07 -9.880174e-07 -1.7720459e-06 4.0650426e-07 -0.0065419156 0 21024700 -0.0065419168 -0.0065419168 -7.7325478e-07 -9.7416343e-07 -1.7469183e-06 4.0131744e-07 -0.0065419168 0 21024800 -0.006541918 -0.006541918 -7.6222574e-07 -9.605838e-07 -1.7222904e-06 3.9619702e-07 -0.006541918 0 21024900 -0.0065419192 -0.0065419192 -7.5142644e-07 -9.4727212e-07 -1.6981506e-06 3.911434e-07 -0.0065419192 0 21025000 -0.0065419203 -0.0065419203 -7.4085091e-07 -9.3422216e-07 -1.6744875e-06 3.8615692e-07 -0.0065419203 0 21025100 -0.0065419215 -0.0065419215 -7.3049339e-07 -9.2142783e-07 -1.6512902e-06 3.8123781e-07 -0.0065419215 0 21025200 -0.0065419226 -0.0065419226 -7.2034829e-07 -9.0888322e-07 -1.6285478e-06 3.7638617e-07 -0.0065419226 0 21025300 -0.0065419237 -0.0065419237 -7.1041016e-07 -8.9658253e-07 -1.60625e-06 3.7160203e-07 -0.0065419237 0 21025400 -0.0065419248 -0.0065419248 -7.0067374e-07 -8.8452014e-07 -1.5843864e-06 3.6688536e-07 -0.0065419248 0 21025500 -0.0065419259 -0.0065419259 -6.9113391e-07 -8.7269054e-07 -1.5629472e-06 3.6223602e-07 -0.0065419259 0 21025600 -0.006541927 -0.006541927 -6.8178571e-07 -8.6108839e-07 -1.5419225e-06 3.5765381e-07 -0.006541927 0 21025700 -0.006541928 -0.006541928 -6.7262432e-07 -8.4970846e-07 -1.521303e-06 3.5313848e-07 -0.006541928 0 21025800 -0.0065419291 -0.0065419291 -6.6364507e-07 -8.3854566e-07 -1.5010793e-06 3.486897e-07 -0.0065419291 0 21025900 -0.0065419301 -0.0065419301 -6.5484341e-07 -8.2759501e-07 -1.4812423e-06 3.4430709e-07 -0.0065419301 0 21026000 -0.0065419311 -0.0065419311 -6.4621493e-07 -8.1685167e-07 -1.4617834e-06 3.3999024e-07 -0.0065419311 0 21026100 -0.0065419321 -0.0065419321 -6.3775536e-07 -8.0631093e-07 -1.4426938e-06 3.3573866e-07 -0.0065419321 0 21026153 -0.0065419326 -0.0065419326 -6.3333883e-07 -8.008049e-07 -1.4327232e-06 3.3351163e-07 -0.0065419326 0 Loop time of 43.9092 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654160605053 -0.00654193261207 -0.00654193262195 Force two-norm initial, final = 4.30424e-05 3.14265e-06 Force max component initial, final = 4.15955e-05 7.35574e-07 Final line search alpha, max atom move = 1 7.35574e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.828 | 39.828 | 39.828 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1206 | 1.1206 | 1.1206 | 0.0 | 2.55 Output | 0.0032732 | 0.0032732 | 0.0032732 | 0.0 | 0.01 Modify | 0.010528 | 0.010528 | 0.010528 | 0.0 | 0.02 Other | | 2.946 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21026153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21026153 -0.0065453437 -0.0065453437 -0.0050155106 0.002046963 -8.439364e-05 -0.017009101 -0.0065453437 0 21026200 -0.006545362 -0.006545362 -1.0972813e-05 0.00022453588 7.170966e-05 -0.00032916398 -0.006545362 0 21026300 -0.0065453743 -0.0065453743 -4.4235053e-06 -3.1082274e-06 -8.7954393e-06 -1.3668491e-06 -0.0065453743 0 21026400 -0.0065453862 -0.0065453862 -4.3068809e-06 -3.3257743e-06 -8.4864046e-06 -1.1084639e-06 -0.0065453862 0 21026500 -0.0065453977 -0.0065453977 -4.1946548e-06 -3.2583344e-06 -8.3211406e-06 -1.0044895e-06 -0.0065453977 0 21026600 -0.0065454087 -0.0065454087 -4.0863414e-06 -3.1919827e-06 -8.1600356e-06 -9.0700577e-07 -0.0065454087 0 21026700 -0.0065454194 -0.0065454194 -3.9817749e-06 -3.1272952e-06 -8.0024581e-06 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-6.7305776e-06 -2.1399359e-07 -0.0065455002 0 21027700 -0.0065455078 -0.0065455078 -3.11107e-06 -2.5620061e-06 -6.6042333e-06 -1.6697071e-07 -0.0065455078 0 21027800 -0.0065455152 -0.0065455152 -3.0388326e-06 -2.5127443e-06 -6.4806445e-06 -1.2310894e-07 -0.0065455152 0 21027900 -0.0065455223 -0.0065455223 -2.9688782e-06 -2.4646594e-06 -6.3597501e-06 -8.2225017e-08 -0.0065455223 0 21028000 -0.0065455291 -0.0065455291 -2.9011185e-06 -2.4177192e-06 -6.2414904e-06 -4.4145826e-08 -0.0065455291 0 21028100 -0.0065455358 -0.0065455358 -2.8354691e-06 -2.3718926e-06 -6.1258067e-06 -8.7079446e-09 -0.0065455358 0 21028200 -0.0065455423 -0.0065455423 -2.7718495e-06 -2.3271494e-06 -6.012642e-06 2.4243014e-08 -0.0065455423 0 21028300 -0.0065455486 -0.0065455486 -2.7101826e-06 -2.2834604e-06 -5.9019401e-06 5.4852794e-08 -0.0065455486 0 21028400 -0.0065455547 -0.0065455547 -2.6503949e-06 -2.2407974e-06 -5.7936463e-06 8.3259029e-08 -0.0065455547 0 21028500 -0.0065455606 -0.0065455606 -2.5924161e-06 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21035700 -0.0065457705 -0.0065457705 -7.7193157e-07 -7.1942531e-07 -1.8409084e-06 2.4453896e-07 -0.0065457705 0 21035800 -0.006545772 -0.006545772 -7.621635e-07 -7.1053833e-07 -1.8176297e-06 2.4167757e-07 -0.006545772 0 21035900 -0.0065457735 -0.0065457735 -7.5258419e-07 -7.0181509e-07 -1.7947849e-06 2.3884742e-07 -0.0065457735 0 21036000 -0.006545775 -0.006545775 -7.4318901e-07 -6.9325192e-07 -1.7723643e-06 2.3604914e-07 -0.006545775 0 21036100 -0.0065457764 -0.0065457764 -7.3397344e-07 -6.8484526e-07 -1.7503584e-06 2.3328335e-07 -0.0065457764 0 21036153 -0.0065457772 -0.0065457772 -7.2916049e-07 -6.8045198e-07 -1.7388603e-06 2.3183083e-07 -0.0065457772 0 Loop time of 43.8316 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654534367771 -0.0065457771893 -0.00654577720373 Force two-norm initial, final = 4.67307e-05 3.79897e-06 Force max component initial, final = 4.50181e-05 9.10989e-07 Final line search alpha, max atom move = 1 9.10989e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.168 | 39.168 | 39.168 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1446 | 1.1446 | 1.1446 | 0.0 | 2.61 Output | 0.019652 | 0.019652 | 0.019652 | 0.0 | 0.04 Modify | 0.051188 | 0.051188 | 0.051188 | 0.0 | 0.12 Other | | 3.448 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21036153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21036153 -0.0065494478 -0.0065494478 -0.0053205765 0.001567076 0.00033228178 -0.017861087 -0.0065494478 0 21036200 -0.0065494683 -0.0065494683 -1.1358959e-05 0.00020841332 0.00010556185 -0.00034805204 -0.0065494683 0 21036300 -0.006549483 -0.006549483 -4.5622484e-06 -1.854617e-06 -9.4247267e-06 -2.4074016e-06 -0.006549483 0 21036400 -0.0065494972 -0.0065494972 -4.4431912e-06 -2.0351852e-06 -9.1826213e-06 -2.1117672e-06 -0.0065494972 0 21036500 -0.0065495109 -0.0065495109 -4.3286001e-06 -1.9926126e-06 -9.0115164e-06 -1.9816714e-06 -0.0065495109 0 21036600 -0.0065495241 -0.0065495241 -4.2180278e-06 -1.9508184e-06 -8.8443601e-06 -1.858905e-06 -0.0065495241 0 21036700 -0.0065495369 -0.0065495369 -4.1113036e-06 -1.9102045e-06 -8.6807111e-06 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-0.0065499377 0 21043900 -0.0065499403 -0.0065499403 -1.0617235e-06 -5.7911605e-07 -2.6743745e-06 6.8320011e-08 -0.0065499403 0 21044000 -0.0065499429 -0.0065499429 -1.0472435e-06 -5.7167794e-07 -2.6382436e-06 6.8191071e-08 -0.0065499429 0 21044100 -0.0065499455 -0.0065499455 -1.0330672e-06 -5.6438288e-07 -2.6028085e-06 6.7989696e-08 -0.0065499455 0 21044200 -0.006549948 -0.006549948 -1.0191866e-06 -5.5722751e-07 -2.5680539e-06 6.7721661e-08 -0.006549948 0 21044300 -0.0065499505 -0.0065499505 -1.0055937e-06 -5.5020857e-07 -2.5339648e-06 6.7392347e-08 -0.0065499505 0 21044400 -0.006549953 -0.006549953 -9.9228088e-07 -5.4332285e-07 -2.5005266e-06 6.7006838e-08 -0.006549953 0 21044500 -0.0065499554 -0.0065499554 -9.7924085e-07 -5.3656728e-07 -2.4677252e-06 6.6569939e-08 -0.0065499554 0 21044600 -0.0065499578 -0.0065499578 -9.6646641e-07 -5.2993884e-07 -2.4355465e-06 6.6086109e-08 -0.0065499578 0 21044700 -0.0065499602 -0.0065499602 -9.5395064e-07 -5.2343458e-07 -2.4039769e-06 6.5559583e-08 -0.0065499602 0 21044800 -0.0065499625 -0.0065499625 -9.4168682e-07 -5.1705164e-07 -2.3730031e-06 6.4994306e-08 -0.0065499625 0 21044900 -0.0065499648 -0.0065499648 -9.2966845e-07 -5.1078725e-07 -2.3426121e-06 6.4394018e-08 -0.0065499648 0 21045000 -0.0065499671 -0.0065499671 -9.1788923e-07 -5.0463867e-07 -2.3127912e-06 6.3762163e-08 -0.0065499671 0 21045100 -0.0065499693 -0.0065499693 -9.0634304e-07 -4.9860327e-07 -2.2835279e-06 6.310202e-08 -0.0065499693 0 21045200 -0.0065499716 -0.0065499716 -8.9502395e-07 -4.926785e-07 -2.25481e-06 6.2416651e-08 -0.0065499716 0 21045300 -0.0065499738 -0.0065499738 -8.8392622e-07 -4.868618e-07 -2.2266258e-06 6.1708907e-08 -0.0065499738 0 21045400 -0.006549976 -0.006549976 -8.7304427e-07 -4.8115077e-07 -2.1989635e-06 6.0981479e-08 -0.006549976 0 21045500 -0.0065499781 -0.0065499781 -8.6237269e-07 -4.75543e-07 -2.1718119e-06 6.0236872e-08 -0.0065499781 0 21045600 -0.0065499803 -0.0065499803 -8.5190623e-07 -4.700362e-07 -2.1451599e-06 5.9477421e-08 -0.0065499803 0 21045700 -0.0065499824 -0.0065499824 -8.416398e-07 -4.6462807e-07 -2.1189966e-06 5.8705328e-08 -0.0065499824 0 21045800 -0.0065499844 -0.0065499844 -8.3156847e-07 -4.5931645e-07 -2.0933116e-06 5.7922597e-08 -0.0065499844 0 21045900 -0.0065499865 -0.0065499865 -8.2168742e-07 -4.5409916e-07 -2.0680943e-06 5.7131169e-08 -0.0065499865 0 21046000 -0.0065499885 -0.0065499885 -8.1199202e-07 -4.4897412e-07 -2.0433347e-06 5.6332801e-08 -0.0065499885 0 21046100 -0.0065499906 -0.0065499906 -8.0247771e-07 -4.4393926e-07 -2.019023e-06 5.5529157e-08 -0.0065499906 0 21046153 -0.0065499916 -0.0065499916 -7.9750706e-07 -4.4130669e-07 -2.0063161e-06 5.5101611e-08 -0.0065499916 0 Loop time of 43.4969 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654944778374 -0.00654999159738 -0.00654999161733 Force two-norm initial, final = 4.90118e-05 4.46563e-06 Force max component initial, final = 4.72519e-05 1.07057e-06 Final line search alpha, max atom move = 1 1.07057e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98998 | 0.98998 | 0.98998 | 0.0 | 2.28 Output | 0.0033422 | 0.0033422 | 0.0033422 | 0.0 | 0.01 Modify | 0.067674 | 0.067674 | 0.067674 | 0.0 | 0.16 Other | | 3.346 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21046153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21046153 -0.0065538974 -0.0065538974 -0.0055815918 0.0010626922 0.00028054138 -0.018088009 -0.0065538974 0 21046200 -0.0065539189 -0.0065539189 -1.1395557e-05 0.00019838928 0.00011868548 -0.00035126143 -0.0065539189 0 21046300 -0.0065539353 -0.0065539353 -4.4464647e-06 -2.953025e-07 -9.7429537e-06 -3.301138e-06 -0.0065539353 0 21046400 -0.0065539511 -0.0065539511 -4.331308e-06 -4.7464695e-07 -9.5338169e-06 -2.9854601e-06 -0.0065539511 0 21046500 -0.0065539665 -0.0065539665 -4.2204668e-06 -4.5978003e-07 -9.3621323e-06 -2.8394881e-06 -0.0065539665 0 21046600 -0.0065539813 -0.0065539813 -4.1135522e-06 -4.4527076e-07 -9.1942161e-06 -2.7011697e-06 -0.0065539813 0 21046700 -0.0065539957 -0.0065539957 -4.0103965e-06 -4.3144418e-07 -9.0297178e-06 -2.5700275e-06 -0.0065539957 0 21046800 -0.0065540096 -0.0065540096 -3.9108404e-06 -4.1826574e-07 -8.8685671e-06 -2.4456882e-06 -0.0065540096 0 21046900 -0.0065540231 -0.0065540231 -3.8147322e-06 -4.057019e-07 -8.7106961e-06 -2.3277985e-06 -0.0065540231 0 21047000 -0.0065540362 -0.0065540362 -3.7219275e-06 -3.9372096e-07 -8.5560381e-06 -2.2160234e-06 -0.0065540362 0 21047100 -0.0065540489 -0.0065540489 -3.6322887e-06 -3.8229287e-07 -8.404528e-06 -2.1100454e-06 -0.0065540489 0 21047200 -0.0065540611 -0.0065540611 -3.5456849e-06 -3.7138926e-07 -8.2561019e-06 -2.0095636e-06 -0.0065540611 0 21047300 -0.0065540731 -0.0065540731 -3.4619912e-06 -3.6098322e-07 -8.1106974e-06 -1.9142929e-06 -0.0065540731 0 21047400 -0.0065540847 -0.0065540847 -3.3810885e-06 -3.5104931e-07 -7.9682531e-06 -1.823963e-06 -0.0065540847 0 21047500 -0.0065540959 -0.0065540959 -3.3028634e-06 -3.4156345e-07 -7.8287092e-06 -1.7383177e-06 -0.0065540959 0 21047600 -0.0065541068 -0.0065541068 -3.2272078e-06 -3.3250283e-07 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-2.2290162e-07 -0.0065544682 0 21053900 -0.0065544715 -0.0065544715 -1.0804634e-06 -1.2641676e-07 -2.8951753e-06 -2.1979817e-07 -0.0065544715 0 21054000 -0.0065544747 -0.0065544747 -1.0665367e-06 -1.2532206e-07 -2.8574553e-06 -2.1683278e-07 -0.0065544747 0 21054100 -0.0065544779 -0.0065544779 -1.0528977e-06 -1.2424827e-07 -2.8204469e-06 -2.1399787e-07 -0.0065544779 0 21054200 -0.0065544811 -0.0065544811 -1.0395386e-06 -1.2319463e-07 -2.784135e-06 -2.1128624e-07 -0.0065544811 0 21054300 -0.0065544843 -0.0065544843 -1.026452e-06 -1.2216043e-07 -2.7485045e-06 -2.0869107e-07 -0.0065544843 0 21054400 -0.0065544874 -0.0065544874 -1.0136306e-06 -1.2114496e-07 -2.7135408e-06 -2.062059e-07 -0.0065544874 0 21054500 -0.0065544905 -0.0065544905 -1.0010673e-06 -1.2014759e-07 -2.6792297e-06 -2.0382464e-07 -0.0065544905 0 21054600 -0.0065544935 -0.0065544935 -9.8875545e-07 -1.1916766e-07 -2.6455572e-06 -2.0154152e-07 -0.0065544935 0 21054700 -0.0065544965 -0.0065544965 -9.7668839e-07 -1.182046e-07 -2.6125095e-06 -1.9935104e-07 -0.0065544965 0 21054800 -0.0065544995 -0.0065544995 -9.6485973e-07 -1.1725781e-07 -2.5800734e-06 -1.9724803e-07 -0.0065544995 0 21054900 -0.0065545024 -0.0065545024 -9.5326334e-07 -1.1632678e-07 -2.5482356e-06 -1.9522762e-07 -0.0065545024 0 21055000 -0.0065545053 -0.0065545053 -9.4189321e-07 -1.1541096e-07 -2.5169835e-06 -1.9328513e-07 -0.0065545053 0 21055100 -0.0065545082 -0.0065545082 -9.3074354e-07 -1.1450986e-07 -2.4863046e-06 -1.914162e-07 -0.0065545082 0 21055200 -0.0065545111 -0.0065545111 -9.1980873e-07 -1.1362301e-07 -2.4561865e-06 -1.8961668e-07 -0.0065545111 0 21055300 -0.0065545139 -0.0065545139 -9.0908331e-07 -1.1274996e-07 -2.4266173e-06 -1.8788266e-07 -0.0065545139 0 21055400 -0.0065545167 -0.0065545167 -8.9856202e-07 -1.1189027e-07 -2.3975854e-06 -1.8621041e-07 -0.0065545167 0 21055500 -0.0065545194 -0.0065545194 -8.8823973e-07 -1.1104354e-07 -2.3690792e-06 -1.8459643e-07 -0.0065545194 0 21055600 -0.0065545221 -0.0065545221 -8.7811147e-07 -1.1020935e-07 -2.3410877e-06 -1.8303739e-07 -0.0065545221 0 21055700 -0.0065545248 -0.0065545248 -8.6817244e-07 -1.0938735e-07 -2.3135998e-06 -1.8153019e-07 -0.0065545248 0 21055800 -0.0065545275 -0.0065545275 -8.5841794e-07 -1.0857715e-07 -2.2866049e-06 -1.8007182e-07 -0.0065545275 0 21055900 -0.0065545302 -0.0065545302 -8.4884347e-07 -1.0777844e-07 -2.2600925e-06 -1.7865952e-07 -0.0065545302 0 21056000 -0.0065545328 -0.0065545328 -8.394446e-07 -1.0699084e-07 -2.2340523e-06 -1.7729062e-07 -0.0065545328 0 21056100 -0.0065545354 -0.0065545354 -8.3021708e-07 -1.0621409e-07 -2.2084745e-06 -1.7596262e-07 -0.0065545354 0 21056153 -0.0065545368 -0.0065545368 -8.2539455e-07 -1.0580669e-07 -2.1951024e-06 -1.7527457e-07 -0.0065545368 0 Loop time of 43.4301 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655389735918 -0.00655453672549 -0.00655453675118 Force two-norm initial, final = 4.96449e-05 5.06881e-06 Force max component initial, final = 4.78296e-05 1.20265e-06 Final line search alpha, max atom move = 1 1.20265e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91593 | 0.91593 | 0.91593 | 0.0 | 2.11 Output | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.01 Modify | 0.063509 | 0.063509 | 0.063509 | 0.0 | 0.15 Other | | 3.189 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21056153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21056153 -0.0065586082 -0.0065586082 -0.0057474942 0.00036995575 0.00036026836 -0.017972707 -0.0065586082 0 21056200 -0.0065586296 -0.0065586296 -1.1000122e-05 0.00017446604 0.00013929372 -0.00034676013 -0.0065586296 0 21056300 -0.0065586466 -0.0065586466 -4.0415359e-06 1.2217732e-06 -9.4837547e-06 -3.8626261e-06 -0.0065586466 0 21056400 -0.006558663 -0.006558663 -3.9382624e-06 1.076132e-06 -9.3428047e-06 -3.5481145e-06 -0.006558663 0 21056500 -0.006558679 -0.006558679 -3.8388311e-06 1.0645363e-06 -9.1790021e-06 -3.4020275e-06 -0.006558679 0 21056600 -0.0065586944 -0.0065586944 -3.7429574e-06 1.0529087e-06 -9.0185961e-06 -3.2631848e-06 -0.0065586944 0 21056700 -0.0065587094 -0.0065587094 -3.6504887e-06 1.0410811e-06 -8.8614043e-06 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-2.1975034e-06 -0.0065588265 0 21057700 -0.0065588378 -0.0065588378 -2.8842987e-06 9.1702564e-07 -7.4527277e-06 -2.1171939e-06 -0.0065588378 0 21057800 -0.0065588488 -0.0065588488 -2.8210656e-06 9.044605e-07 -7.326919e-06 -2.0407381e-06 -0.0065588488 0 21057900 -0.0065588596 -0.0065588596 -2.7598832e-06 8.9192615e-07 -7.2036327e-06 -1.967943e-06 -0.0065588596 0 21058000 -0.00655887 -0.00655887 -2.7006698e-06 8.7943413e-07 -7.0828182e-06 -1.8986253e-06 -0.00655887 0 21058100 -0.0065588803 -0.0065588803 -2.6433473e-06 8.6699507e-07 -6.9644259e-06 -1.8326112e-06 -0.0065588803 0 21058200 -0.0065588902 -0.0065588902 -2.5878413e-06 8.5461878e-07 -6.848407e-06 -1.7697356e-06 -0.0065588902 0 21058300 -0.0065589 -0.0065589 -2.5340804e-06 8.4231432e-07 -6.7347139e-06 -1.7098418e-06 -0.0065589 0 21058400 -0.0065589095 -0.0065589095 -2.4819969e-06 8.3008995e-07 -6.6232996e-06 -1.652781e-06 -0.0065589095 0 21058500 -0.0065589187 -0.0065589187 -2.4315256e-06 8.179533e-07 -6.5141182e-06 -1.598412e-06 -0.0065589187 0 21058600 -0.0065589278 -0.0065589278 -2.3826046e-06 8.0591129e-07 -6.4071245e-06 -1.5466007e-06 -0.0065589278 0 21058700 -0.0065589367 -0.0065589367 -2.3351746e-06 7.9397029e-07 -6.3022744e-06 -1.4972196e-06 -0.0065589367 0 21058800 -0.0065589453 -0.0065589453 -2.2891787e-06 7.8213607e-07 -6.1995242e-06 -1.450148e-06 -0.0065589453 0 21058900 -0.0065589538 -0.0065589538 -2.2445629e-06 7.7041384e-07 -6.0988315e-06 -1.405271e-06 -0.0065589538 0 21059000 -0.0065589621 -0.0065589621 -2.2012752e-06 7.5880835e-07 -6.0001543e-06 -1.3624796e-06 -0.0065589621 0 21059100 -0.0065589702 -0.0065589702 -2.159266e-06 7.4732382e-07 -5.9034516e-06 -1.3216702e-06 -0.0065589702 0 21059200 -0.0065589782 -0.0065589782 -2.1184879e-06 7.3596407e-07 -5.8086832e-06 -1.2827446e-06 -0.0065589782 0 21059300 -0.006558986 -0.006558986 -2.0788954e-06 7.247325e-07 -5.7158095e-06 -1.2456093e-06 -0.006558986 0 21059400 -0.0065589936 -0.0065589936 -2.0404451e-06 7.1363209e-07 -5.6247918e-06 -1.2101757e-06 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-3.8203901e-06 -6.874841e-07 -0.0065593914 0 21062200 -0.0065593964 -0.0065593964 -1.321981e-06 4.7794439e-07 -3.7674103e-06 -6.7647701e-07 -0.0065593964 0 21062300 -0.0065594012 -0.0065594012 -1.3035423e-06 4.7070593e-07 -3.715449e-06 -6.6588376e-07 -0.0065594012 0 21062400 -0.006559406 -0.006559406 -1.2855254e-06 4.6359337e-07 -3.6644848e-06 -6.556847e-07 -0.006559406 0 21062500 -0.0065594107 -0.0065594107 -1.2679176e-06 4.5660508e-07 -3.6144967e-06 -6.4586111e-07 -0.0065594107 0 21062600 -0.0065594154 -0.0065594154 -1.2507067e-06 4.4973944e-07 -3.5654642e-06 -6.3639527e-07 -0.0065594154 0 21062700 -0.00655942 -0.00655942 -1.2338809e-06 4.4299482e-07 -3.5173671e-06 -6.2727024e-07 -0.00655942 0 21062800 -0.0065594245 -0.0065594245 -1.2174288e-06 4.3636955e-07 -3.4701859e-06 -6.1847e-07 -0.0065594245 0 21062900 -0.006559429 -0.006559429 -1.2013395e-06 4.2986194e-07 -3.4239012e-06 -6.0997923e-07 -0.006559429 0 21063000 -0.0065594335 -0.0065594335 -1.1856024e-06 4.2347032e-07 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-3.006395e-06 -5.3922597e-07 -0.0065594711 0 21064000 -0.0065594751 -0.0065594751 -1.045524e-06 3.6555817e-07 -2.9688082e-06 -5.3332207e-07 -0.0065594751 0 21064100 -0.006559479 -0.006559479 -1.0330597e-06 3.6033e-07 -2.9319157e-06 -5.2759352e-07 -0.006559479 0 21064200 -0.0065594828 -0.0065594828 -1.0208459e-06 3.5519748e-07 -2.8957027e-06 -5.220324e-07 -0.0065594828 0 21064300 -0.0065594867 -0.0065594867 -1.0088758e-06 3.5015897e-07 -2.8601552e-06 -5.1663114e-07 -0.0065594867 0 21064400 -0.0065594904 -0.0065594904 -9.9714286e-07 3.4521285e-07 -2.8252589e-06 -5.1138255e-07 -0.0065594904 0 21064500 -0.0065594942 -0.0065594942 -9.8564085e-07 3.4035748e-07 -2.7910002e-06 -5.0627982e-07 -0.0065594942 0 21064600 -0.0065594979 -0.0065594979 -9.7436362e-07 3.3559128e-07 -2.7573657e-06 -5.0131641e-07 -0.0065594979 0 21064700 -0.0065595016 -0.0065595016 -9.6330527e-07 3.3091265e-07 -2.7243423e-06 -4.9648615e-07 -0.0065595016 0 21064800 -0.0065595052 -0.0065595052 -9.5246009e-07 3.2632003e-07 -2.6919171e-06 -4.9178317e-07 -0.0065595052 0 21064900 -0.0065595088 -0.0065595088 -9.4182253e-07 3.2181187e-07 -2.6600776e-06 -4.8720187e-07 -0.0065595088 0 21065000 -0.0065595123 -0.0065595123 -9.3138724e-07 3.1738662e-07 -2.6288115e-06 -4.8273689e-07 -0.0065595123 0 21065100 -0.0065595159 -0.0065595159 -9.2114902e-07 3.1304279e-07 -2.5981066e-06 -4.783832e-07 -0.0065595159 0 21065200 -0.0065595193 -0.0065595193 -9.1110284e-07 3.0877886e-07 -2.5679514e-06 -4.7413598e-07 -0.0065595193 0 21065300 -0.0065595228 -0.0065595228 -9.0124382e-07 3.0459337e-07 -2.5383342e-06 -4.699906e-07 -0.0065595228 0 21065400 -0.0065595262 -0.0065595262 -8.9156726e-07 3.0048484e-07 -2.5092439e-06 -4.6594275e-07 -0.0065595262 0 21065500 -0.0065595296 -0.0065595296 -8.8206855e-07 2.9645186e-07 -2.4806693e-06 -4.6198824e-07 -0.0065595296 0 21065600 -0.006559533 -0.006559533 -8.7274328e-07 2.9249298e-07 -2.4525997e-06 -4.5812315e-07 -0.006559533 0 21065700 -0.0065595363 -0.0065595363 -8.6358714e-07 2.8860684e-07 -2.4250245e-06 -4.543437e-07 -0.0065595363 0 21065800 -0.0065595396 -0.0065595396 -8.5459595e-07 2.8479203e-07 -2.3979336e-06 -4.5064632e-07 -0.0065595396 0 21065900 -0.0065595429 -0.0065595429 -8.4576568e-07 2.8104719e-07 -2.3713166e-06 -4.4702759e-07 -0.0065595429 0 21066000 -0.0065595461 -0.0065595461 -8.3709238e-07 2.7737101e-07 -2.3451639e-06 -4.4348427e-07 -0.0065595461 0 21066100 -0.0065595493 -0.0065595493 -8.2857229e-07 2.7376216e-07 -2.3194657e-06 -4.4001331e-07 -0.0065595493 0 21066153 -0.006559551 -0.006559551 -8.2411746e-07 2.7187632e-07 -2.3060267e-06 -4.38202e-07 -0.006559551 0 Loop time of 43.7986 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065586082301 -0.00655955097152 -0.00655955100331 Force two-norm initial, final = 4.9316e-05 5.63811e-06 Force max component initial, final = 4.75016e-05 1.32203e-06 Final line search alpha, max atom move = 1 1.32203e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.317 | 39.317 | 39.317 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0226 | 1.0226 | 1.0226 | 0.0 | 2.33 Output | 0.044191 | 0.044191 | 0.044191 | 0.0 | 0.10 Modify | 0.047263 | 0.047263 | 0.047263 | 0.0 | 0.11 Other | | 3.368 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21066153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21066153 -0.0065630649 -0.0065630649 -0.0048724678 -0.00026844046 0.0011376379 -0.015486601 -0.0065630649 0 21066200 -0.0065630822 -0.0065630822 -9.034665e-06 0.0001104483 0.00016495363 -0.00030250593 -0.0065630822 0 21066300 -0.0065630976 -0.0065630976 -3.274417e-06 2.216766e-06 -8.2995845e-06 -3.7404325e-06 -0.0065630976 0 21066400 -0.0065631125 -0.0065631125 -3.1925591e-06 2.1847434e-06 -8.2909984e-06 -3.4714222e-06 -0.0065631125 0 21066500 -0.006563127 -0.006563127 -3.1136929e-06 2.1535206e-06 -8.146998e-06 -3.3476013e-06 -0.006563127 0 21066600 -0.0065631411 -0.0065631411 -3.0376979e-06 2.1223604e-06 -8.0057307e-06 -3.2297234e-06 -0.0065631411 0 21066700 -0.0065631548 -0.0065631548 -2.9644492e-06 2.0914286e-06 -7.8673443e-06 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21074800 -0.0065636988 -0.0065636988 -8.2926632e-07 6.3150052e-07 -2.4195e-06 -6.9979953e-07 -0.0065636988 0 21074900 -0.0065637025 -0.0065637025 -8.2095603e-07 6.2353157e-07 -2.3921519e-06 -6.942478e-07 -0.0065637025 0 21075000 -0.0065637062 -0.0065637062 -8.1279751e-07 6.1570884e-07 -2.3652936e-06 -6.8880779e-07 -0.0065637062 0 21075100 -0.0065637099 -0.0065637099 -8.0478684e-07 6.0802941e-07 -2.3389147e-06 -6.8347526e-07 -0.0065637099 0 21075200 -0.0065637135 -0.0065637135 -7.9692026e-07 6.0049044e-07 -2.3130051e-06 -6.7824617e-07 -0.0065637135 0 21075300 -0.0065637171 -0.0065637171 -7.891941e-07 5.930891e-07 -2.2875548e-06 -6.7311665e-07 -0.0065637171 0 21075400 -0.0065637207 -0.0065637207 -7.8160483e-07 5.8582266e-07 -2.2625541e-06 -6.6808303e-07 -0.0065637207 0 21075500 -0.0065637242 -0.0065637242 -7.74149e-07 5.7868842e-07 -2.2379936e-06 -6.6314178e-07 -0.0065637242 0 21075600 -0.0065637278 -0.0065637278 -7.6682329e-07 5.7168372e-07 -2.213864e-06 -6.5828958e-07 -0.0065637278 0 21075700 -0.0065637312 -0.0065637312 -7.5962448e-07 5.6480597e-07 -2.1901562e-06 -6.5352319e-07 -0.0065637312 0 21075800 -0.0065637347 -0.0065637347 -7.5254946e-07 5.5805259e-07 -2.1668614e-06 -6.4883959e-07 -0.0065637347 0 21075900 -0.0065637381 -0.0065637381 -7.4559519e-07 5.5142111e-07 -2.1439708e-06 -6.4423585e-07 -0.0065637381 0 21076000 -0.0065637415 -0.0065637415 -7.3875873e-07 5.4490904e-07 -2.121476e-06 -6.3970919e-07 -0.0065637415 0 21076100 -0.0065637449 -0.0065637449 -7.3203725e-07 5.3851399e-07 -2.0993688e-06 -6.3525697e-07 -0.0065637449 0 21076153 -0.0065637467 -0.0065637467 -7.2852054e-07 5.3517125e-07 -2.0878063e-06 -6.329266e-07 -0.0065637467 0 Loop time of 43.5415 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656306489805 -0.00656374664802 -0.00656374668149 Force two-norm initial, final = 4.29013e-05 5.78487e-06 Force max component initial, final = 4.09101e-05 1.32034e-06 Final line search alpha, max atom move = 1 1.32034e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.993 | 38.993 | 38.993 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99893 | 0.99893 | 0.99893 | 0.0 | 2.29 Output | 0.0032351 | 0.0032351 | 0.0032351 | 0.0 | 0.01 Modify | 0.051187 | 0.051187 | 0.051187 | 0.0 | 0.12 Other | | 3.495 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21076153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21076153 -0.0065666092 -0.0065666092 -0.0039235254 -0.0012323756 0.0017886576 -0.012326858 -0.0065666092 0 21076200 -0.0065666213 -0.0065666213 -6.817156e-06 2.8708413e-05 0.0001905001 -0.00023965998 -0.0065666213 0 21076300 -0.0065666331 -0.0065666331 -2.3014181e-06 2.2408613e-06 -6.1801657e-06 -2.96495e-06 -0.0065666331 0 21076400 -0.0065666446 -0.0065666446 -2.2470229e-06 2.3664294e-06 -6.3374262e-06 -2.7700719e-06 -0.0065666446 0 21076500 -0.0065666557 -0.0065666557 -2.1944947e-06 2.3295359e-06 -6.2272257e-06 -2.6857942e-06 -0.0065666557 0 21076600 -0.0065666666 -0.0065666666 -2.1439008e-06 2.2925648e-06 -6.1187901e-06 -2.6054769e-06 -0.0065666666 0 21076700 -0.0065666772 -0.0065666772 -2.0951556e-06 2.2560869e-06 -6.0126657e-06 -2.528888e-06 -0.0065666772 0 21076800 -0.0065666876 -0.0065666876 -2.0481773e-06 2.2201088e-06 -5.9088025e-06 -2.4558382e-06 -0.0065666876 0 21076900 -0.0065666977 -0.0065666977 -2.0028882e-06 2.1846345e-06 -5.8071505e-06 -2.3861485e-06 -0.0065666977 0 21077000 -0.0065667076 -0.0065667076 -1.959214e-06 2.1496672e-06 -5.7076603e-06 -2.3196491e-06 -0.0065667076 0 21077100 -0.0065667172 -0.0065667172 -1.9170845e-06 2.1152093e-06 -5.6102841e-06 -2.2561789e-06 -0.0065667172 0 21077200 -0.0065667266 -0.0065667266 -1.8764327e-06 2.0812622e-06 -5.5149749e-06 -2.1955854e-06 -0.0065667266 0 21077300 -0.0065667358 -0.0065667358 -1.8371947e-06 2.0478268e-06 -5.421687e-06 -2.1377238e-06 -0.0065667358 0 21077400 -0.0065667448 -0.0065667448 -1.7993098e-06 2.0149033e-06 -5.3303756e-06 -2.0824572e-06 -0.0065667448 0 21077500 -0.0065667536 -0.0065667536 -1.7627203e-06 1.9824912e-06 -5.2409969e-06 -2.0296553e-06 -0.0065667536 0 21077600 -0.0065667622 -0.0065667622 -1.7273712e-06 1.9505895e-06 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-6.1990885e-07 6.1275711e-07 -1.7411749e-06 -7.3130871e-07 -0.0065671674 0 21085800 -0.0065671706 -0.0065671706 -6.1492256e-07 6.0584689e-07 -1.723834e-06 -7.2678061e-07 -0.0065671706 0 21085900 -0.0065671738 -0.0065671738 -6.1001514e-07 5.9906126e-07 -1.7067909e-06 -7.2231577e-07 -0.0065671738 0 21086000 -0.0065671771 -0.0065671771 -6.0518468e-07 5.9239762e-07 -1.6900394e-06 -7.1791226e-07 -0.0065671771 0 21086100 -0.0065671802 -0.0065671802 -6.0042939e-07 5.858534e-07 -1.6735733e-06 -7.1356829e-07 -0.0065671802 0 21086153 -0.0065671819 -0.0065671819 -5.9793896e-07 5.8243253e-07 -1.6649599e-06 -7.1128953e-07 -0.0065671819 0 Loop time of 43.8139 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065666091722 -0.00656718189661 -0.00656718192828 Force two-norm initial, final = 3.48264e-05 5.62699e-06 Force max component initial, final = 3.25499e-05 1.23805e-06 Final line search alpha, max atom move = 1 1.23805e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.253 | 39.253 | 39.253 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.261 | 1.261 | 1.261 | 0.0 | 2.88 Output | 0.023807 | 0.023807 | 0.023807 | 0.0 | 0.05 Modify | 0.047338 | 0.047338 | 0.047338 | 0.0 | 0.11 Other | | 3.229 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21086153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21086153 -0.0065690748 -0.0065690748 -0.0025831303 -0.0022975774 0.0025374832 -0.0079892968 -0.0065690748 0 21086200 -0.0065690816 -0.0065690816 -4.2360769e-06 -7.2836248e-05 0.00021314166 -0.00015301364 -0.0065690816 0 21086300 -0.0065690889 -0.0065690889 -1.3529218e-06 1.2561505e-06 -3.5096614e-06 -1.8052544e-06 -0.0065690889 0 21086400 -0.006569096 -0.006569096 -1.325845e-06 1.5865925e-06 -3.8619635e-06 -1.7021641e-06 -0.006569096 0 21086500 -0.0065691029 -0.0065691029 -1.2994511e-06 1.5606375e-06 -3.796098e-06 -1.6628928e-06 -0.0065691029 0 21086600 -0.0065691098 -0.0065691098 -1.2740007e-06 1.5340939e-06 -3.7306842e-06 -1.6254117e-06 -0.0065691098 0 21086700 -0.0065691165 -0.0065691165 -1.2494523e-06 1.5080136e-06 -3.6667428e-06 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1.06237e-06 Final line search alpha, max atom move = 1 1.06237e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.371 | 39.371 | 39.371 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2326 | 1.2326 | 1.2326 | 0.0 | 2.81 Output | 0.060468 | 0.060468 | 0.060468 | 0.0 | 0.14 Modify | 0.092119 | 0.092119 | 0.092119 | 0.0 | 0.21 Other | | 3.127 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21096153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21096153 -0.0065701872 -0.0065701872 -0.00098206188 -0.0033156922 0.0032840155 -0.002914509 -0.0065701872 0 21096200 -0.0065701905 -0.0065701905 -1.6419642e-06 -0.00017998791 0.00022792787 -5.2865853e-05 -0.0065701905 0 21096300 -0.006570194 -0.006570194 -6.3354562e-07 -1.1169349e-07 -9.8506837e-07 -8.03875e-07 -0.006570194 0 21096400 -0.0065701975 -0.0065701975 -6.2619585e-07 4.3347242e-07 -1.529081e-06 -7.8297901e-07 -0.0065701975 0 21096500 -0.0065702009 -0.0065702009 -6.1863703e-07 4.2722256e-07 -1.5076022e-06 -7.7553144e-07 -0.0065702009 0 21096600 -0.0065702042 -0.0065702042 -6.1128957e-07 4.1959036e-07 -1.4851262e-06 -7.6833287e-07 -0.0065702042 0 21096700 -0.0065702076 -0.0065702076 -6.041461e-07 4.1211746e-07 -1.4631609e-06 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initial, final = 8.75065e-06 8.47921e-07 Final line search alpha, max atom move = 1 8.47921e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.115 | 39.115 | 39.115 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2267 | 1.2267 | 1.2267 | 0.0 | 2.80 Output | 0.044097 | 0.044097 | 0.044097 | 0.0 | 0.10 Modify | 0.10411 | 0.10411 | 0.10411 | 0.0 | 0.24 Other | | 3.287 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21106153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21106153 -0.0065696955 -0.0065696955 0.00097200263 -0.0038519964 0.0040474644 0.0027205399 -0.0065696955 0 21106200 -0.0065696986 -0.0065696986 1.0225122e-06 -0.00027267515 0.00022424384 5.149884e-05 -0.0065696986 0 21106300 -0.0065697003 -0.0065697003 -2.1683197e-07 -7.8353055e-07 6.4921211e-07 -5.1617749e-07 -0.0065697003 0 21106400 -0.006569702 -0.006569702 -2.1722853e-07 -7.967242e-08 -2.9142087e-08 -5.4287108e-07 -0.006569702 0 21106500 -0.0065697038 -0.0065697038 -2.1713579e-07 -7.7495857e-08 -3.6898459e-08 -5.3701306e-07 -0.0065697038 0 21106600 -0.0065697055 -0.0065697055 -2.170432e-07 -7.7245379e-08 -4.2581582e-08 -5.3130264e-07 -0.0065697055 0 21106700 -0.0065697072 -0.0065697072 -2.1695096e-07 -7.7006356e-08 -4.8077868e-08 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two-norm initial, final = 1.69261e-05 3.44606e-06 Force max component initial, final = 1.06809e-05 6.53711e-07 Final line search alpha, max atom move = 1 6.53711e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.95 | 38.95 | 38.95 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3054 | 1.3054 | 1.3054 | 0.0 | 2.99 Output | 0.0033343 | 0.0033343 | 0.0033343 | 0.0 | 0.01 Modify | 0.030971 | 0.030971 | 0.030971 | 0.0 | 0.07 Other | | 3.407 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21116153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21116153 -0.0065682951 -0.0065682951 0.0020016775 -0.0045765915 0.004216514 0.00636511 -0.0065682951 0 21116200 -0.0065683002 -0.0065683002 2.4023343e-06 -0.00033419853 0.00021900338 0.00012240215 -0.0065683002 0 21116300 -0.0065683024 -0.0065683024 -3.7400652e-08 -8.832177e-08 1.0485457e-06 -1.0724259e-06 -0.0065683024 0 21116400 -0.0065683045 -0.0065683045 -3.6021215e-08 6.8928403e-07 2.967326e-07 -1.0940803e-06 -0.0065683045 0 21116500 -0.0065683065 -0.0065683065 -3.4457953e-08 6.7028348e-07 2.8554474e-07 -1.0592021e-06 -0.0065683065 0 21116600 -0.0065683085 -0.0065683085 -3.3162125e-08 6.4971258e-07 2.7670471e-07 -1.0259037e-06 -0.0065683085 0 21116700 -0.0065683104 -0.0065683104 -3.2112737e-08 6.2970893e-07 2.6807842e-07 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Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.697 | 39.697 | 39.697 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91422 | 0.91422 | 0.91422 | 0.0 | 2.08 Output | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 0.01 Modify | 0.087737 | 0.087737 | 0.087737 | 0.0 | 0.20 Other | | 3.148 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21126153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21126153 -0.0065699498 -0.0065699498 -0.0020206154 -0.00010520852 0.0012269857 -0.0071836234 -0.0065699498 0 21126200 -0.0065699533 -0.0065699533 -2.9097382e-06 2.6405025e-05 0.00011189091 -0.00014702515 -0.0065699533 0 21126300 -0.006569956 -0.006569956 -5.806727e-07 -1.1313641e-06 -1.5831108e-07 -4.5234289e-07 -0.006569956 0 21126400 -0.0065699585 -0.0065699585 -5.6364071e-07 -1.0227906e-06 -3.0516388e-07 -3.6296762e-07 -0.0065699585 0 21126500 -0.006569961 -0.006569961 -5.4739093e-07 -9.9817335e-07 -2.9770685e-07 -3.4629258e-07 -0.006569961 0 21126600 -0.0065699633 -0.0065699633 -5.3188091e-07 -9.7460423e-07 -2.9019669e-07 -3.3084181e-07 -0.0065699633 0 21126700 -0.0065699657 -0.0065699657 -5.1707184e-07 -9.5174324e-07 -2.8297087e-07 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-0.006570074284 -0.00657007429201 Force two-norm initial, final = 1.99316e-05 2.83143e-06 Force max component initial, final = 1.89599e-05 4.49244e-07 Final line search alpha, max atom move = 1 4.49244e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.112 | 39.112 | 39.112 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0611 | 1.0611 | 1.0611 | 0.0 | 2.43 Output | 0.0033791 | 0.0033791 | 0.0033791 | 0.0 | 0.01 Modify | 0.030862 | 0.030862 | 0.030862 | 0.0 | 0.07 Other | | 3.474 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21136153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21136153 -0.006568277 -0.006568277 0.0023438708 -0.005354559 0.0045770895 0.0078090819 -0.006568277 0 21136200 -0.0065682836 -0.0065682836 2.8070584e-06 -0.00038159485 0.00023990777 0.00015010825 -0.0065682836 0 21136300 -0.0065682858 -0.0065682858 1.2111654e-08 8.437652e-07 3.5127063e-07 -1.1587009e-06 -0.0065682858 0 21136400 -0.0065682879 -0.0065682879 1.4910052e-08 1.6957367e-06 -4.7912431e-07 -1.1718823e-06 -0.0065682879 0 21136500 -0.0065682898 -0.0065682898 1.7648049e-08 1.6479067e-06 -4.6617107e-07 -1.1287915e-06 -0.0065682898 0 21136600 -0.0065682917 -0.0065682917 1.9995572e-08 1.5991223e-06 -4.5133104e-07 -1.0878046e-06 -0.0065682917 0 21136700 -0.0065682936 -0.0065682936 2.1983457e-08 1.5517911e-06 -4.3704559e-07 -1.0487951e-06 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21143100 -0.006568348 -0.006568348 -3.0268959e-08 2.1471027e-07 -7.7466067e-08 -2.2805108e-07 -0.006568348 0 21143200 -0.0065683486 -0.0065683486 -3.1028815e-08 2.0748958e-07 -7.571837e-08 -2.2485765e-07 -0.0065683486 0 21143300 -0.0065683491 -0.0065683491 -3.1770768e-08 2.0046225e-07 -7.4018468e-08 -2.2175609e-07 -0.0065683491 0 21143400 -0.0065683496 -0.0065683496 -3.2495079e-08 1.936227e-07 -7.2364876e-08 -2.1874307e-07 -0.0065683496 0 21143500 -0.0065683501 -0.0065683501 -3.3202006e-08 1.8696554e-07 -7.0756148e-08 -2.1581541e-07 -0.0065683501 0 21143600 -0.0065683506 -0.0065683506 -3.3891847e-08 1.8048545e-07 -6.9190921e-08 -2.1297007e-07 -0.0065683506 0 21143700 -0.0065683511 -0.0065683511 -3.4564853e-08 1.7417739e-07 -6.7667821e-08 -2.1020413e-07 -0.0065683511 0 21143800 -0.0065683516 -0.0065683516 -3.5221312e-08 1.6803642e-07 -6.6185579e-08 -2.0751478e-07 -0.0065683516 0 21143900 -0.0065683521 -0.0065683521 -3.586152e-08 1.6205772e-07 -6.4742931e-08 -2.0489935e-07 -0.0065683521 0 21144000 -0.0065683526 -0.0065683526 -3.6485765e-08 1.5623667e-07 -6.3338699e-08 -2.0235526e-07 -0.0065683526 0 21144100 -0.0065683531 -0.0065683531 -3.7094323e-08 1.5056877e-07 -6.1971686e-08 -1.9988005e-07 -0.0065683531 0 21144200 -0.0065683536 -0.0065683536 -3.7687502e-08 1.4504963e-07 -6.0640786e-08 -1.9747135e-07 -0.0065683536 0 21144300 -0.0065683541 -0.0065683541 -3.8265574e-08 1.3967506e-07 -5.9344892e-08 -1.9512689e-07 -0.0065683541 0 21144400 -0.0065683545 -0.0065683545 -3.8828832e-08 1.3444092e-07 -5.8082955e-08 -1.9284446e-07 -0.0065683545 0 21144500 -0.006568355 -0.006568355 -3.9377581e-08 1.2934323e-07 -5.6853977e-08 -1.90622e-07 -0.006568355 0 21144600 -0.0065683555 -0.0065683555 -3.9912095e-08 1.2437815e-07 -5.5656955e-08 -1.8845748e-07 -0.0065683555 0 21144700 -0.006568356 -0.006568356 -4.0432667e-08 1.1954191e-07 -5.4490948e-08 -1.8634897e-07 -0.006568356 0 21144800 -0.0065683565 -0.0065683565 -4.0939578e-08 1.148309e-07 -5.335503e-08 -1.8429461e-07 -0.0065683565 0 21144900 -0.0065683569 -0.0065683569 -4.1433121e-08 1.1024158e-07 -5.2248317e-08 -1.8229263e-07 -0.0065683569 0 21145000 -0.0065683574 -0.0065683574 -4.1913555e-08 1.0577055e-07 -5.1169944e-08 -1.8034127e-07 -0.0065683574 0 21145100 -0.0065683579 -0.0065683579 -4.2381161e-08 1.0141449e-07 -5.0119074e-08 -1.784389e-07 -0.0065683579 0 21145200 -0.0065683584 -0.0065683584 -4.2836237e-08 9.7170175e-08 -4.9094916e-08 -1.7658397e-07 -0.0065683584 0 21145300 -0.0065683588 -0.0065683588 -4.3279035e-08 9.3034482e-08 -4.8096681e-08 -1.7477491e-07 -0.0065683588 0 21145400 -0.0065683593 -0.0065683593 -4.3709824e-08 8.9004394e-08 -4.7123618e-08 -1.7301025e-07 -0.0065683593 0 21145500 -0.0065683598 -0.0065683598 -4.4128866e-08 8.507698e-08 -4.6174991e-08 -1.7128859e-07 -0.0065683598 0 21145600 -0.0065683602 -0.0065683602 -4.4536427e-08 8.1249377e-08 -4.5250103e-08 -1.6960856e-07 -0.0065683602 0 21145700 -0.0065683607 -0.0065683607 -4.4932751e-08 7.7518836e-08 -4.434826e-08 -1.6796883e-07 -0.0065683607 0 21145800 -0.0065683612 -0.0065683612 -4.5318104e-08 7.3882672e-08 -4.3468805e-08 -1.6636818e-07 -0.0065683612 0 21145900 -0.0065683616 -0.0065683616 -4.569273e-08 7.0338267e-08 -4.2611101e-08 -1.6480536e-07 -0.0065683616 0 21146000 -0.0065683621 -0.0065683621 -4.6056867e-08 6.6883103e-08 -4.1774519e-08 -1.6327919e-07 -0.0065683621 0 21146100 -0.0065683625 -0.0065683625 -4.6410763e-08 6.3514739e-08 -4.0958462e-08 -1.6178857e-07 -0.0065683625 0 21146153 -0.0065683628 -0.0065683628 -4.6594247e-08 6.1763884e-08 -4.0534078e-08 -1.6101255e-07 -0.0065683628 0 Loop time of 43.735 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656827701513 -0.00656836275947 -0.00656836276401 Force two-norm initial, final = 2.81638e-05 2.13141e-06 Force max component initial, final = 2.06078e-05 3.84152e-07 Final line search alpha, max atom move = 1 3.84152e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.524 | 39.524 | 39.524 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0038 | 1.0038 | 1.0038 | 0.0 | 2.30 Output | 0.0032854 | 0.0032854 | 0.0032854 | 0.0 | 0.01 Modify | 0.051371 | 0.051371 | 0.051371 | 0.0 | 0.12 Other | | 3.152 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21146153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21146153 -0.006566394 -0.006566394 0.0025627478 -0.0055434974 0.0043048316 0.0089269092 -0.006566394 0 21146200 -0.0065664021 -0.0065664021 3.1439311e-06 -0.00038537023 0.00022436174 0.00017044029 -0.0065664021 0 21146300 -0.0065664056 -0.0065664056 1.0730848e-07 3.0767915e-06 -6.3222221e-07 -2.1226438e-06 -0.0065664056 0 21146400 -0.006566409 -0.006566409 1.1315001e-07 3.8577141e-06 -1.4237468e-06 -2.0945174e-06 -0.006566409 0 21146500 -0.0065664122 -0.0065664122 1.1838766e-07 3.7508079e-06 -1.382127e-06 -2.0135179e-06 -0.0065664122 0 21146600 -0.0065664152 -0.0065664152 1.2290292e-07 3.644884e-06 -1.339654e-06 -1.9365212e-06 -0.0065664152 0 21146700 -0.0065664181 -0.0065664181 1.2675465e-07 3.5422595e-06 -1.2987317e-06 -1.8632638e-06 -0.0065664181 0 21146800 -0.0065664209 -0.0065664209 1.299976e-07 3.4428305e-06 -1.2593007e-06 -1.793537e-06 -0.0065664209 0 21146900 -0.0065664235 -0.0065664235 1.3268247e-07 3.3464901e-06 -1.2212975e-06 -1.7271452e-06 -0.0065664235 0 21147000 -0.006566426 -0.006566426 1.3485628e-07 3.2531351e-06 -1.1846617e-06 -1.6639046e-06 -0.006566426 0 21147100 -0.0065664284 -0.0065664284 1.3656255e-07 3.162666e-06 -1.1493361e-06 -1.6036423e-06 -0.0065664284 0 21147200 -0.0065664307 -0.0065664307 1.3784159e-07 3.0749868e-06 -1.1152659e-06 -1.5461961e-06 -0.0065664307 0 21147300 -0.0065664329 -0.0065664329 1.3873071e-07 2.9900048e-06 -1.0823993e-06 -1.4914133e-06 -0.0065664329 0 21147400 -0.006566435 -0.006566435 1.3926445e-07 2.9076306e-06 -1.0506867e-06 -1.4391505e-06 -0.006566435 0 21147500 -0.006566437 -0.006566437 1.3947476e-07 2.8277779e-06 -1.0200809e-06 -1.3892727e-06 -0.006566437 0 21147600 -0.0065664389 -0.0065664389 1.3939119e-07 2.7503636e-06 -9.9053714e-07 -1.3416529e-06 -0.0065664389 0 21147700 -0.0065664408 -0.0065664408 1.3904108e-07 2.6753073e-06 -9.6201244e-07 -1.2961716e-06 -0.0065664408 0 21147800 -0.0065664425 -0.0065664425 1.3844969e-07 2.6025313e-06 -9.3446601e-07 -1.2527163e-06 -0.0065664425 0 21147900 -0.0065664442 -0.0065664442 1.3764035e-07 2.5319609e-06 -9.0785889e-07 -1.211181e-06 -0.0065664442 0 21148000 -0.0065664458 -0.0065664458 1.3663462e-07 2.4635239e-06 -8.8215392e-07 -1.1714661e-06 -0.0065664458 0 21148100 -0.0065664474 -0.0065664474 1.3545241e-07 2.3971503e-06 -8.5731563e-07 -1.1334775e-06 -0.0065664474 0 21148200 -0.0065664489 -0.0065664489 1.3411206e-07 2.332773e-06 -8.3331014e-07 -1.0971267e-06 -0.0065664489 0 21148300 -0.0065664504 -0.0065664504 1.3263052e-07 2.2703269e-06 -8.1010509e-07 -1.0623302e-06 -0.0065664504 0 21148400 -0.0065664517 -0.0065664517 1.310234e-07 2.2097491e-06 -7.8766959e-07 -1.0290093e-06 -0.0065664517 0 21148500 -0.0065664531 -0.0065664531 1.2930508e-07 2.1509791e-06 -7.6597411e-07 -9.9708978e-07 -0.0065664531 0 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-0.0065664976 -0.0065664976 9.6387621e-09 3.744466e-07 -1.4031274e-07 -2.0521757e-07 -0.0065664976 0 21155900 -0.0065664979 -0.0065664979 8.8608963e-09 3.6648458e-07 -1.3761919e-07 -2.022827e-07 -0.0065664979 0 21156000 -0.0065664982 -0.0065664982 8.1001407e-09 3.5870751e-07 -1.3498875e-07 -1.9941834e-07 -0.0065664982 0 21156100 -0.0065664986 -0.0065664986 7.3561214e-09 3.5111036e-07 -1.3241963e-07 -1.9662236e-07 -0.0065664986 0 21156153 -0.0065664988 -0.0065664988 6.9684479e-09 3.4715514e-07 -1.3108229e-07 -1.951675e-07 -0.0065664988 0 Loop time of 44.1543 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656639403258 -0.00656649875366 -0.00656649875701 Force two-norm initial, final = 3.05967e-05 1.82945e-06 Force max component initial, final = 2.35609e-05 3.20827e-07 Final line search alpha, max atom move = 1 3.20827e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.052 | 40.052 | 40.052 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92562 | 0.92562 | 0.92562 | 0.0 | 2.10 Output | 0.023658 | 0.023658 | 0.023658 | 0.0 | 0.05 Modify | 0.067744 | 0.067744 | 0.067744 | 0.0 | 0.15 Other | | 3.086 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21156153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21156153 -0.0065640308 -0.0065640308 0.0033339497 -0.0042107795 0.0042639742 0.0099486543 -0.0065640308 0 21156200 -0.0065640389 -0.0065640389 4.1336135e-06 -0.00033994266 0.00017688181 0.0001754617 -0.0065640389 0 21156300 -0.006564043 -0.006564043 2.363944e-07 4.9646653e-06 -1.5594781e-06 -2.696004e-06 -0.006564043 0 21156400 -0.006564047 -0.006564047 2.4079221e-07 5.5693599e-06 -2.201544e-06 -2.6454392e-06 -0.006564047 0 21156500 -0.0065640507 -0.0065640507 2.443327e-07 5.4156284e-06 -2.1373309e-06 -2.5452994e-06 -0.0065640507 0 21156600 -0.0065640543 -0.0065640543 2.471209e-07 5.2648209e-06 -2.0734065e-06 -2.4500516e-06 -0.0065640543 0 21156700 -0.0065640577 -0.0065640577 2.4922353e-07 5.1188405e-06 -2.0117982e-06 -2.3593717e-06 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-0.0065641468 -0.0065641468 4.890463e-08 6.581634e-07 -2.5066554e-07 -2.6078397e-07 -0.0065641468 0 21165900 -0.0065641471 -0.0065641471 4.7847011e-08 6.4678385e-07 -2.4643064e-07 -2.5681218e-07 -0.0065641471 0 21166000 -0.0065641474 -0.0065641474 4.6811864e-08 6.356594e-07 -2.4229147e-07 -2.5293234e-07 -0.0065641474 0 21166100 -0.0065641477 -0.0065641477 4.5798674e-08 6.2478311e-07 -2.3824538e-07 -2.4914172e-07 -0.0065641477 0 21166153 -0.0065641479 -0.0065641479 4.5270398e-08 6.1911699e-07 -2.3613781e-07 -2.4716798e-07 -0.0065641479 0 Loop time of 43.6182 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656403076781 -0.00656414788603 -0.00656414788912 Force two-norm initial, final = 3.13739e-05 1.75672e-06 Force max component initial, final = 2.62618e-05 2.7466e-07 Final line search alpha, max atom move = 1 2.7466e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70723 | 0.70723 | 0.70723 | 0.0 | 1.62 Output | 0.03374 | 0.03374 | 0.03374 | 0.0 | 0.08 Modify | 0.092113 | 0.092113 | 0.092113 | 0.0 | 0.21 Other | | 3.438 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21166153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21166153 -0.0065622511 -0.0065622511 0.0025492458 -0.0038849583 0.0031148792 0.0084178164 -0.0065622511 0 21166200 -0.0065622572 -0.0065622572 3.3440911e-06 -0.00028271485 0.00013938619 0.00015336094 -0.0065622572 0 21166300 -0.0065622607 -0.0065622607 3.6392323e-07 5.602808e-06 -1.9013484e-06 -2.6096899e-06 -0.0065622607 0 21166400 -0.0065622641 -0.0065622641 3.6307497e-07 6.057985e-06 -2.4114345e-06 -2.5573257e-06 -0.0065622641 0 21166500 -0.0065622673 -0.0065622673 3.6151147e-07 5.8922805e-06 -2.3425753e-06 -2.4651708e-06 -0.0065622673 0 21166600 -0.0065622703 -0.0065622703 3.5947325e-07 5.7302871e-06 -2.2744806e-06 -2.3773867e-06 -0.0065622703 0 21166700 -0.0065622732 -0.0065622732 3.5701103e-07 5.5735191e-06 -2.2088061e-06 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-0.006562353 6.8221941e-08 7.9238692e-07 -3.0494818e-07 -2.8277291e-07 -0.006562353 0 21175900 -0.0065623533 -0.0065623533 6.7053429e-08 7.8004066e-07 -3.0023595e-07 -2.7864441e-07 -0.0065623533 0 21176000 -0.0065623535 -0.0065623535 6.5910004e-08 7.679652e-07 -2.9562758e-07 -2.746076e-07 -0.0065623535 0 21176100 -0.0065623538 -0.0065623538 6.4791075e-08 7.5615324e-07 -2.9112021e-07 -2.706598e-07 -0.0065623538 0 21176153 -0.006562354 -0.006562354 6.4207756e-08 7.4999727e-07 -2.8877131e-07 -2.6860269e-07 -0.006562354 0 Loop time of 43.9157 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656225108329 -0.00656235399057 -0.00656235399345 Force two-norm initial, final = 2.65437e-05 1.69681e-06 Force max component initial, final = 2.22254e-05 3.30497e-07 Final line search alpha, max atom move = 1 3.30497e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.274 | 39.274 | 39.274 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3981 | 1.3981 | 1.3981 | 0.0 | 3.18 Output | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 0.01 Modify | 0.071828 | 0.071828 | 0.071828 | 0.0 | 0.16 Other | | 3.169 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21176153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21176153 -0.0065606487 -0.0065606487 0.0023422974 -0.0027099882 0.0024299823 0.007306898 -0.0065606487 0 21176200 -0.0065606529 -0.0065606529 3.1612689e-06 -0.00021268965 9.2541948e-05 0.0001296315 -0.0065606529 0 21176300 -0.0065606555 -0.0065606555 4.2854097e-07 5.3818863e-06 -1.8854594e-06 -2.2108039e-06 -0.0065606555 0 21176400 -0.006560658 -0.006560658 4.2328766e-07 5.6821218e-06 -2.2397724e-06 -2.1724864e-06 -0.006560658 0 21176500 -0.0065606604 -0.0065606604 4.1759498e-07 5.5302658e-06 -2.1779767e-06 -2.0995041e-06 -0.0065606604 0 21176600 -0.0065606627 -0.0065606627 4.117282e-07 5.3820872e-06 -2.1170893e-06 -2.0298133e-06 -0.0065606627 0 21176700 -0.0065606648 -0.0065606648 4.0571688e-07 5.2386509e-06 -2.0583023e-06 -1.9631979e-06 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-0.00656073 -0.00656073 7.5989151e-08 8.2301083e-07 -3.1613568e-07 -2.7890769e-07 -0.00656073 0 21185900 -0.0065607302 -0.0065607302 7.4839539e-08 8.1126841e-07 -3.1163983e-07 -2.7510996e-07 -0.0065607302 0 21186000 -0.0065607305 -0.0065607305 7.3714521e-08 7.997764e-07 -3.0724008e-07 -2.7139276e-07 -0.0065607305 0 21186100 -0.0065607308 -0.0065607308 7.2613444e-08 7.8852802e-07 -3.0293382e-07 -2.6775387e-07 -0.0065607308 0 21186153 -0.0065607309 -0.0065607309 7.2039369e-08 7.8266293e-07 -3.0068856e-07 -2.6585626e-07 -0.0065607309 0 Loop time of 43.8432 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656064872504 -0.00656073091541 -0.00656073091805 Force two-norm initial, final = 2.21911e-05 1.62589e-06 Force max component initial, final = 1.92954e-05 3.45604e-07 Final line search alpha, max atom move = 1 3.45604e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.23 | 39.23 | 39.23 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97421 | 0.97421 | 0.97421 | 0.0 | 2.22 Output | 0.040382 | 0.040382 | 0.040382 | 0.0 | 0.09 Modify | 0.051389 | 0.051389 | 0.051389 | 0.0 | 0.12 Other | | 3.548 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21186153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21186153 -0.0065595449 -0.0065595449 0.001644294 -0.0018221389 0.0016309941 0.0051240269 -0.0065595449 0 21186200 -0.0065595471 -0.0065595471 2.3128552e-06 -0.00014354225 5.9862224e-05 9.0618593e-05 -0.0065595471 0 21186300 -0.0065595486 -0.0065595486 4.0094237e-07 4.2219605e-06 -1.4778234e-06 -1.5413099e-06 -0.0065595486 0 21186400 -0.00655955 -0.00655955 3.9366498e-07 4.4109341e-06 -1.7105287e-06 -1.5194105e-06 -0.00655955 0 21186500 -0.0065595514 -0.0065595514 3.8621856e-07 4.2975676e-06 -1.6657444e-06 -1.4731676e-06 -0.0065595514 0 21186600 -0.0065595527 -0.0065595527 3.788281e-07 4.1869614e-06 -1.6216178e-06 -1.4288592e-06 -0.0065595527 0 21186700 -0.006559554 -0.006559554 3.715037e-07 4.0798194e-06 -1.5789485e-06 -1.3863598e-06 -0.006559554 0 21186800 -0.0065595552 -0.0065595552 3.642536e-07 3.9760246e-06 -1.5376836e-06 -1.3455802e-06 -0.0065595552 0 21186900 -0.0065595564 -0.0065595564 3.5708502e-07 3.8754617e-06 -1.4977704e-06 -1.3064362e-06 -0.0065595564 0 21187000 -0.0065595575 -0.0065595575 3.5000432e-07 3.7780198e-06 -1.4591583e-06 -1.2688486e-06 -0.0065595575 0 21187100 -0.0065595586 -0.0065595586 3.4301703e-07 3.6835921e-06 -1.4217987e-06 -1.2327423e-06 -0.0065595586 0 21187200 -0.0065595597 -0.0065595597 3.3612793e-07 3.5920755e-06 -1.3856453e-06 -1.1980464e-06 -0.0065595597 0 21187300 -0.0065595607 -0.0065595607 3.2934107e-07 3.503371e-06 -1.3506535e-06 -1.1646943e-06 -0.0065595607 0 21187400 -0.0065595617 -0.0065595617 3.2265995e-07 3.4173829e-06 -1.3167807e-06 -1.1326224e-06 -0.0065595617 0 21187500 -0.0065595626 -0.0065595626 3.1608743e-07 3.3340192e-06 -1.2839859e-06 -1.101771e-06 -0.0065595626 0 21187600 -0.0065595635 -0.0065595635 3.0962588e-07 3.2531911e-06 -1.2522301e-06 -1.0720834e-06 -0.0065595635 0 21187700 -0.0065595644 -0.0065595644 3.0327721e-07 3.1748132e-06 -1.2214754e-06 -1.0435062e-06 -0.0065595644 0 21187800 -0.0065595653 -0.0065595653 2.9704286e-07 3.0988029e-06 -1.1916859e-06 -1.0159885e-06 -0.0065595653 0 21187900 -0.0065595661 -0.0065595661 2.9092393e-07 3.0250809e-06 -1.1628268e-06 -9.8948234e-07 -0.0065595661 0 21188000 -0.0065595669 -0.0065595669 2.8492111e-07 2.9535705e-06 -1.134865e-06 -9.6394221e-07 -0.0065595669 0 21188100 -0.0065595677 -0.0065595677 2.7903482e-07 2.8841979e-06 -1.1077685e-06 -9.3932496e-07 -0.0065595677 0 21188200 -0.0065595685 -0.0065595685 2.7326517e-07 2.8168918e-06 -1.0815066e-06 -9.1558968e-07 -0.0065595685 0 21188300 -0.0065595692 -0.0065595692 2.6761202e-07 2.7515836e-06 -1.05605e-06 -8.9269761e-07 -0.0065595692 0 21188400 -0.00655957 -0.00655957 2.6207498e-07 2.6882071e-06 -1.0313702e-06 -8.7061193e-07 -0.00655957 0 21188500 -0.0065595707 -0.0065595707 2.5665346e-07 2.6266983e-06 -1.0074402e-06 -8.4929771e-07 -0.0065595707 0 21188600 -0.0065595713 -0.0065595713 2.5134669e-07 2.5669957e-06 -9.8423383e-07 -8.2872178e-07 -0.0065595713 0 21188700 -0.006559572 -0.006559572 2.4615372e-07 2.5090398e-06 -9.6172596e-07 -8.0885267e-07 -0.006559572 0 21188800 -0.0065595727 -0.0065595727 2.4107348e-07 2.4527733e-06 -9.3989246e-07 -7.8966043e-07 -0.0065595727 0 21188900 -0.0065595733 -0.0065595733 2.3610473e-07 2.3981409e-06 -9.1871012e-07 -7.7111661e-07 -0.0065595733 0 21189000 -0.0065595739 -0.0065595739 2.3124617e-07 2.3450893e-06 -8.9815661e-07 -7.5319416e-07 -0.0065595739 0 21189100 -0.0065595745 -0.0065595745 2.2649632e-07 2.2935668e-06 -8.7821046e-07 -7.3586739e-07 -0.0065595745 0 21189200 -0.0065595751 -0.0065595751 2.2185369e-07 2.2435239e-06 -8.5885102e-07 -7.1911178e-07 -0.0065595751 0 21189300 -0.0065595757 -0.0065595757 2.1731667e-07 2.1949125e-06 -8.4005838e-07 -7.0290408e-07 -0.0065595757 0 21189400 -0.0065595762 -0.0065595762 2.1288361e-07 2.1476863e-06 -8.2181345e-07 -6.8722206e-07 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-0.0065595878 0 21192200 -0.0065595882 -0.0065595882 1.2362214e-07 1.2418612e-06 -4.7397271e-07 -3.9702212e-07 -0.0065595882 0 21192300 -0.0065595885 -0.0065595885 1.2142553e-07 1.2203704e-06 -4.6576244e-07 -3.9033135e-07 -0.0065595885 0 21192400 -0.0065595888 -0.0065595888 1.1928151e-07 1.199417e-06 -4.5775901e-07 -3.8381345e-07 -0.0065595888 0 21192500 -0.0065595892 -0.0065595892 1.171887e-07 1.178985e-06 -4.4995616e-07 -3.7746277e-07 -0.0065595892 0 21192600 -0.0065595895 -0.0065595895 1.151458e-07 1.159059e-06 -4.4234784e-07 -3.7127382e-07 -0.0065595895 0 21192700 -0.0065595898 -0.0065595898 1.1315149e-07 1.1396241e-06 -4.3492822e-07 -3.6524138e-07 -0.0065595898 0 21192800 -0.0065595901 -0.0065595901 1.1120452e-07 1.1206656e-06 -4.2769163e-07 -3.593604e-07 -0.0065595901 0 21192900 -0.0065595904 -0.0065595904 1.0930365e-07 1.1021696e-06 -4.2063263e-07 -3.53626e-07 -0.0065595904 0 21193000 -0.0065595907 -0.0065595907 1.0744769e-07 1.0841225e-06 -4.1374592e-07 -3.4803355e-07 -0.0065595907 0 21193100 -0.006559591 -0.006559591 1.0563545e-07 1.0665113e-06 -4.0702642e-07 -3.4257852e-07 -0.006559591 0 21193200 -0.0065595913 -0.0065595913 1.038658e-07 1.0493232e-06 -4.0046917e-07 -3.3725661e-07 -0.0065595913 0 21193300 -0.0065595916 -0.0065595916 1.0213759e-07 1.0325458e-06 -3.9406942e-07 -3.3206364e-07 -0.0065595916 0 21193400 -0.0065595919 -0.0065595919 1.0044976e-07 1.0161674e-06 -3.8782254e-07 -3.2699559e-07 -0.0065595919 0 21193500 -0.0065595922 -0.0065595922 9.8801229e-08 1.0001764e-06 -3.8172407e-07 -3.2204862e-07 -0.0065595922 0 21193600 -0.0065595925 -0.0065595925 9.7190976e-08 9.8456157e-07 -3.7576967e-07 -3.1721897e-07 -0.0065595925 0 21193700 -0.0065595927 -0.0065595927 9.5617985e-08 9.6931221e-07 -3.6995519e-07 -3.1250307e-07 -0.0065595927 0 21193800 -0.006559593 -0.006559593 9.4081261e-08 9.5441783e-07 -3.6427657e-07 -3.0789748e-07 -0.006559593 0 21193900 -0.0065595933 -0.0065595933 9.2579864e-08 9.3986831e-07 -3.587299e-07 -3.0339882e-07 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-0.0065595956 0 21194900 -0.0065595958 -0.0065595958 7.9314836e-08 8.1132923e-07 -3.0974442e-07 -2.636403e-07 -0.0065595958 0 21195000 -0.0065595961 -0.0065595961 7.8145497e-08 7.9998944e-07 -3.054241e-07 -2.6012885e-07 -0.0065595961 0 21195100 -0.0065595963 -0.0065595963 7.7001784e-08 7.888952e-07 -3.0119747e-07 -2.5669238e-07 -0.0065595963 0 21195200 -0.0065595965 -0.0065595965 7.5883032e-08 7.7803979e-07 -2.9706195e-07 -2.5332875e-07 -0.0065595965 0 21195300 -0.0065595968 -0.0065595968 7.4788566e-08 7.6741672e-07 -2.9301506e-07 -2.5003597e-07 -0.0065595968 0 21195400 -0.006559597 -0.006559597 7.3717771e-08 7.570197e-07 -2.8905438e-07 -2.4681201e-07 -0.006559597 0 21195500 -0.0065595972 -0.0065595972 7.267002e-08 7.4684264e-07 -2.8517756e-07 -2.4365502e-07 -0.0065595972 0 21195600 -0.0065595975 -0.0065595975 7.1644709e-08 7.3687958e-07 -2.8138234e-07 -2.4056311e-07 -0.0065595975 0 21195700 -0.0065595977 -0.0065595977 7.0641256e-08 7.2712482e-07 -2.7766653e-07 -2.3753451e-07 -0.0065595977 0 21195800 -0.0065595979 -0.0065595979 6.9659096e-08 7.1757278e-07 -2.7402799e-07 -2.345675e-07 -0.0065595979 0 21195900 -0.0065595981 -0.0065595981 6.8697661e-08 7.0821806e-07 -2.7046467e-07 -2.3166041e-07 -0.0065595981 0 21196000 -0.0065595983 -0.0065595983 6.7756431e-08 6.9905546e-07 -2.6697454e-07 -2.2881163e-07 -0.0065595983 0 21196100 -0.0065595985 -0.0065595985 6.6834874e-08 6.9007987e-07 -2.6355567e-07 -2.2601958e-07 -0.0065595985 0 21196153 -0.0065595987 -0.0065595987 6.6354254e-08 6.8539695e-07 -2.6177192e-07 -2.2456227e-07 -0.0065595987 0 Loop time of 43.901 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655954491243 -0.00655959865146 -0.00655959865358 Force two-norm initial, final = 1.55152e-05 1.45445e-06 Force max component initial, final = 1.35332e-05 3.10245e-07 Final line search alpha, max atom move = 1 3.10245e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.652 | 39.652 | 39.652 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92137 | 0.92137 | 0.92137 | 0.0 | 2.10 Output | 0.0032768 | 0.0032768 | 0.0032768 | 0.0 | 0.01 Modify | 0.03098 | 0.03098 | 0.03098 | 0.0 | 0.07 Other | | 3.293 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21196153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21196153 -0.0065587705 -0.0065587705 0.0011789352 -0.00051641624 0.00082745145 0.0032257705 -0.0065587705 0 21196200 -0.0065587713 -0.0065587713 1.6666003e-06 -6.2378157e-05 1.3020534e-05 5.4357424e-05 -0.0065587713 0 21196300 -0.006558772 -0.006558772 2.8281999e-07 2.6507551e-06 -9.5554361e-07 -8.467515e-07 -0.006558772 0 21196400 -0.0065587726 -0.0065587726 2.7686915e-07 2.7026928e-06 -1.0288731e-06 -8.4321225e-07 -0.0065587726 0 21196500 -0.0065587732 -0.0065587732 2.7096145e-07 2.6385786e-06 -1.0042493e-06 -8.2144495e-07 -0.0065587732 0 21196600 -0.0065587738 -0.0065587738 2.651796e-07 2.5760939e-06 -9.8008512e-07 -8.0046997e-07 -0.0065587738 0 21196700 -0.0065587744 -0.0065587744 2.5952307e-07 2.5154821e-06 -9.5666745e-07 -7.8024549e-07 -0.0065587744 0 21196800 -0.006558775 -0.006558775 2.5399077e-07 2.456682e-06 -9.3397103e-07 -7.6073871e-07 -0.006558775 0 21196900 -0.0065587755 -0.0065587755 2.4858144e-07 2.3996335e-06 -9.1197063e-07 -7.4191856e-07 -0.0065587755 0 21197000 -0.006558776 -0.006558776 2.4329372e-07 2.3442786e-06 -8.9064201e-07 -7.2375549e-07 -0.006558776 0 21197100 -0.0065587766 -0.0065587766 2.3812609e-07 2.2905616e-06 -8.6996187e-07 -7.0622148e-07 -0.0065587766 0 21197200 -0.0065587771 -0.0065587771 2.3307695e-07 2.2384285e-06 -8.4990777e-07 -6.8928985e-07 -0.0065587771 0 21197300 -0.0065587776 -0.0065587776 2.2814457e-07 2.1878272e-06 -8.3045817e-07 -6.7293527e-07 -0.0065587776 0 21197400 -0.0065587781 -0.0065587781 2.2332719e-07 2.1387075e-06 -8.1159232e-07 -6.5713367e-07 -0.0065587781 0 21197500 -0.0065587785 -0.0065587785 2.1862294e-07 2.0910212e-06 -7.9329026e-07 -6.4186209e-07 -0.0065587785 0 21197600 -0.006558779 -0.006558779 2.140299e-07 2.0447213e-06 -7.7553279e-07 -6.2709878e-07 -0.006558779 0 21197700 -0.0065587794 -0.0065587794 2.0954613e-07 1.9997627e-06 -7.5830141e-07 -6.1282293e-07 -0.0065587794 0 21197800 -0.0065587799 -0.0065587799 2.0516961e-07 1.956102e-06 -7.4157834e-07 -5.9901479e-07 -0.0065587799 0 21197900 -0.0065587803 -0.0065587803 2.0089833e-07 1.913697e-06 -7.2534645e-07 -5.8565552e-07 -0.0065587803 0 21198000 -0.0065587807 -0.0065587807 1.9673023e-07 1.8725071e-06 -7.0958923e-07 -5.7272721e-07 -0.0065587807 0 21198100 -0.0065587811 -0.0065587811 1.9266326e-07 1.8324933e-06 -6.9429079e-07 -5.6021271e-07 -0.0065587811 0 21198200 -0.0065587815 -0.0065587815 1.8869532e-07 1.7936175e-06 -6.7943582e-07 -5.4809574e-07 -0.0065587815 0 21198300 -0.0065587819 -0.0065587819 1.8482436e-07 1.7558434e-06 -6.6500961e-07 -5.3636071e-07 -0.0065587819 0 21198400 -0.0065587823 -0.0065587823 1.8104828e-07 1.7191356e-06 -6.5099792e-07 -5.249928e-07 -0.0065587823 0 21198500 -0.0065587827 -0.0065587827 1.7736502e-07 1.68346e-06 -6.3738708e-07 -5.1397785e-07 -0.0065587827 0 21198600 -0.0065587831 -0.0065587831 1.7377252e-07 1.6487837e-06 -6.2416389e-07 -5.033023e-07 -0.0065587831 0 21198700 -0.0065587834 -0.0065587834 1.7026873e-07 1.6150751e-06 -6.1131563e-07 -4.9295325e-07 -0.0065587834 0 21198800 -0.0065587838 -0.0065587838 1.6685161e-07 1.5823033e-06 -5.9883006e-07 -4.8291836e-07 -0.0065587838 0 21198900 -0.0065587841 -0.0065587841 1.6351916e-07 1.5504386e-06 -5.8669535e-07 -4.7318581e-07 -0.0065587841 0 21199000 -0.0065587845 -0.0065587845 1.6026937e-07 1.5194526e-06 -5.7490011e-07 -4.6374435e-07 -0.0065587845 0 21199100 -0.0065587848 -0.0065587848 1.571003e-07 1.4893174e-06 -5.6343334e-07 -4.5458317e-07 -0.0065587848 0 21199200 -0.0065587851 -0.0065587851 1.5400999e-07 1.4600064e-06 -5.5228444e-07 -4.4569195e-07 -0.0065587851 0 21199300 -0.0065587855 -0.0065587855 1.5099654e-07 1.4314936e-06 -5.414432e-07 -4.3706082e-07 -0.0065587855 0 21199400 -0.0065587858 -0.0065587858 1.4805805e-07 1.4037543e-06 -5.3089976e-07 -4.2868035e-07 -0.0065587858 0 21199500 -0.0065587861 -0.0065587861 1.4519269e-07 1.3767641e-06 -5.2064458e-07 -4.2054148e-07 -0.0065587861 0 21199600 -0.0065587864 -0.0065587864 1.4239861e-07 1.3504999e-06 -5.106685e-07 -4.1263554e-07 -0.0065587864 0 21199700 -0.0065587867 -0.0065587867 1.3967403e-07 1.324939e-06 -5.0096264e-07 -4.0495424e-07 -0.0065587867 0 21199800 -0.006558787 -0.006558787 1.3701719e-07 1.3000597e-06 -4.9151847e-07 -3.9748962e-07 -0.006558787 0 21199900 -0.0065587873 -0.0065587873 1.344264e-07 1.2758409e-06 -4.8232771e-07 -3.9023404e-07 -0.0065587873 0 21200000 -0.0065587876 -0.0065587876 1.3189992e-07 1.2522624e-06 -4.733824e-07 -3.8318021e-07 -0.0065587876 0 21200100 -0.0065587879 -0.0065587879 1.2943613e-07 1.2293043e-06 -4.6467485e-07 -3.763211e-07 -0.0065587879 0 21200200 -0.0065587882 -0.0065587882 1.2703338e-07 1.2069478e-06 -4.5619763e-07 -3.6965001e-07 -0.0065587882 0 21200300 -0.0065587885 -0.0065587885 1.2469011e-07 1.1851743e-06 -4.4794355e-07 -3.6316046e-07 -0.0065587885 0 21200400 -0.0065587887 -0.0065587887 1.2240476e-07 1.1639662e-06 -4.399057e-07 -3.5684626e-07 -0.0065587887 0 21200500 -0.006558789 -0.006558789 1.201758e-07 1.1433063e-06 -4.3207738e-07 -3.5070148e-07 -0.006558789 0 21200600 -0.0065587893 -0.0065587893 1.1800177e-07 1.1231778e-06 -4.2445212e-07 -3.4472038e-07 -0.0065587893 0 21200700 -0.0065587895 -0.0065587895 1.158812e-07 1.1035648e-06 -4.1702369e-07 -3.3889749e-07 -0.0065587895 0 21200800 -0.0065587898 -0.0065587898 1.1381268e-07 1.0844516e-06 -4.0978603e-07 -3.3322755e-07 -0.0065587898 0 21200900 -0.00655879 -0.00655879 1.1179484e-07 1.0658233e-06 -4.0273333e-07 -3.2770547e-07 -0.00655879 0 21201000 -0.0065587903 -0.0065587903 1.0982631e-07 1.0476653e-06 -3.9585995e-07 -3.2232639e-07 -0.0065587903 0 21201100 -0.0065587906 -0.0065587906 1.079058e-07 1.0299635e-06 -3.8916044e-07 -3.1708564e-07 -0.0065587906 0 21201200 -0.0065587908 -0.0065587908 1.0603201e-07 1.0127043e-06 -3.8262954e-07 -3.1197869e-07 -0.0065587908 0 21201300 -0.006558791 -0.006558791 1.0420368e-07 9.9587446e-07 -3.7626218e-07 -3.0700123e-07 -0.006558791 0 21201400 -0.0065587913 -0.0065587913 1.0241962e-07 9.7946137e-07 -3.7005341e-07 -3.0214909e-07 -0.0065587913 0 21201500 -0.0065587915 -0.0065587915 1.0067862e-07 9.634526e-07 -3.639985e-07 -2.9741825e-07 -0.0065587915 0 21201600 -0.0065587918 -0.0065587918 9.8979522e-08 9.4783627e-07 -3.5809285e-07 -2.9280486e-07 -0.0065587918 0 21201700 -0.006558792 -0.006558792 9.7321209e-08 9.3260081e-07 -3.52332e-07 -2.8830519e-07 -0.006558792 0 21201800 -0.0065587922 -0.0065587922 9.5702571e-08 9.1773504e-07 -3.4671166e-07 -2.8391567e-07 -0.0065587922 0 21201900 -0.0065587925 -0.0065587925 9.4122537e-08 9.0322815e-07 -3.4122768e-07 -2.7963285e-07 -0.0065587925 0 21202000 -0.0065587927 -0.0065587927 9.2580078e-08 8.8906968e-07 -3.3587603e-07 -2.7545341e-07 -0.0065587927 0 21202100 -0.0065587929 -0.0065587929 9.1074165e-08 8.7524947e-07 -3.3065282e-07 -2.7137415e-07 -0.0065587929 0 21202200 -0.0065587931 -0.0065587931 8.9603823e-08 8.6175773e-07 -3.2555429e-07 -2.6739198e-07 -0.0065587931 0 21202300 -0.0065587933 -0.0065587933 8.8168075e-08 8.4858496e-07 -3.2057681e-07 -2.6350393e-07 -0.0065587933 0 21202400 -0.0065587935 -0.0065587935 8.6765997e-08 8.3572196e-07 -3.1571683e-07 -2.5970714e-07 -0.0065587935 0 21202500 -0.0065587938 -0.0065587938 8.5396685e-08 8.2315985e-07 -3.1097096e-07 -2.5599883e-07 -0.0065587938 0 21202600 -0.006558794 -0.006558794 8.4059245e-08 8.1088999e-07 -3.0633591e-07 -2.5237634e-07 -0.006558794 0 21202700 -0.0065587942 -0.0065587942 8.2752822e-08 7.9890403e-07 -3.0180846e-07 -2.488371e-07 -0.0065587942 0 21202800 -0.0065587944 -0.0065587944 8.1476576e-08 7.8719391e-07 -2.9738555e-07 -2.4537863e-07 -0.0065587944 0 21202900 -0.0065587946 -0.0065587946 8.0229689e-08 7.7575177e-07 -2.9306418e-07 -2.4199853e-07 -0.0065587946 0 21203000 -0.0065587948 -0.0065587948 7.901138e-08 7.6457005e-07 -2.8884143e-07 -2.3869447e-07 -0.0065587948 0 21203100 -0.006558795 -0.006558795 7.7820872e-08 7.5364139e-07 -2.8471453e-07 -2.3546425e-07 -0.006558795 0 21203200 -0.0065587952 -0.0065587952 7.6657416e-08 7.4295869e-07 -2.8068075e-07 -2.3230569e-07 -0.0065587952 0 21203300 -0.0065587954 -0.0065587954 7.5520282e-08 7.3251506e-07 -2.7673747e-07 -2.2921674e-07 -0.0065587954 0 21203400 -0.0065587956 -0.0065587956 7.4408781e-08 7.2230382e-07 -2.7288213e-07 -2.2619535e-07 -0.0065587956 0 21203500 -0.0065587958 -0.0065587958 7.3322205e-08 7.1231849e-07 -2.6911229e-07 -2.2323959e-07 -0.0065587958 0 21203600 -0.006558796 -0.006558796 7.2259896e-08 7.0255282e-07 -2.6542554e-07 -2.2034759e-07 -0.006558796 0 21203700 -0.0065587962 -0.0065587962 7.1221198e-08 6.9300072e-07 -2.6181958e-07 -2.1751755e-07 -0.0065587962 0 21203800 -0.0065587963 -0.0065587963 7.0205485e-08 6.8365631e-07 -2.5829217e-07 -2.1474769e-07 -0.0065587963 0 21203900 -0.0065587965 -0.0065587965 6.9212148e-08 6.7451389e-07 -2.5484112e-07 -2.1203633e-07 -0.0065587965 0 21204000 -0.0065587967 -0.0065587967 6.8240585e-08 6.6556794e-07 -2.5146436e-07 -2.0938182e-07 -0.0065587967 0 21204100 -0.0065587969 -0.0065587969 6.729021e-08 6.5681308e-07 -2.4815984e-07 -2.067826e-07 -0.0065587969 0 21204200 -0.0065587971 -0.0065587971 6.6360478e-08 6.4824413e-07 -2.4492558e-07 -2.0423711e-07 -0.0065587971 0 21204300 -0.0065587972 -0.0065587972 6.5450836e-08 6.3985605e-07 -2.4175968e-07 -2.0174387e-07 -0.0065587972 0 21204400 -0.0065587974 -0.0065587974 6.4560739e-08 6.3164395e-07 -2.3866027e-07 -1.9930147e-07 -0.0065587974 0 21204500 -0.0065587976 -0.0065587976 6.3689691e-08 6.2360313e-07 -2.3562556e-07 -1.969085e-07 -0.0065587976 0 21204600 -0.0065587978 -0.0065587978 6.2837176e-08 6.1572896e-07 -2.3265381e-07 -1.9456363e-07 -0.0065587978 0 21204700 -0.0065587979 -0.0065587979 6.2002704e-08 6.0801701e-07 -2.2974334e-07 -1.9226556e-07 -0.0065587979 0 21204800 -0.0065587981 -0.0065587981 6.1185816e-08 6.0046296e-07 -2.268925e-07 -1.9001301e-07 -0.0065587981 0 21204900 -0.0065587983 -0.0065587983 6.0386045e-08 5.9306264e-07 -2.2409971e-07 -1.878048e-07 -0.0065587983 0 21205000 -0.0065587984 -0.0065587984 5.9602945e-08 5.8581198e-07 -2.2136343e-07 -1.8563971e-07 -0.0065587984 0 21205100 -0.0065587986 -0.0065587986 5.8836078e-08 5.7870703e-07 -2.1868216e-07 -1.8351663e-07 -0.0065587986 0 21205200 -0.0065587988 -0.0065587988 5.8085023e-08 5.7174398e-07 -2.1605447e-07 -1.8143444e-07 -0.0065587988 0 21205300 -0.0065587989 -0.0065587989 5.7349371e-08 5.6491914e-07 -2.1347895e-07 -1.7939208e-07 -0.0065587989 0 21205400 -0.0065587991 -0.0065587991 5.662872e-08 5.5822889e-07 -2.1095422e-07 -1.7738851e-07 -0.0065587991 0 21205500 -0.0065587993 -0.0065587993 5.5922687e-08 5.5166975e-07 -2.0847899e-07 -1.754227e-07 -0.0065587993 0 21205600 -0.0065587994 -0.0065587994 5.52309e-08 5.4523837e-07 -2.0605197e-07 -1.734937e-07 -0.0065587994 0 21205700 -0.0065587996 -0.0065587996 5.4552983e-08 5.3893141e-07 -2.036719e-07 -1.7160056e-07 -0.0065587996 0 21205800 -0.0065587997 -0.0065587997 5.3888599e-08 5.3274574e-07 -2.0133758e-07 -1.6974236e-07 -0.0065587997 0 21205900 -0.0065587999 -0.0065587999 5.3237381e-08 5.2667821e-07 -1.9904786e-07 -1.6791821e-07 -0.0065587999 0 21206000 -0.0065588 -0.0065588 5.2598999e-08 5.2072585e-07 -1.9680158e-07 -1.6612728e-07 -0.0065588 0 21206100 -0.0065588002 -0.0065588002 5.1973139e-08 5.1488576e-07 -1.9459765e-07 -1.6436869e-07 -0.0065588002 0 21206153 -0.0065588003 -0.0065588003 5.1646394e-08 5.1183504e-07 -1.9344637e-07 -1.6344949e-07 -0.0065588003 0 Loop time of 43.869 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655877052923 -0.00655880026614 -0.00655880026765 Force two-norm initial, final = 9.2788e-06 1.2276e-06 Force max component initial, final = 8.52059e-06 2.50459e-07 Final line search alpha, max atom move = 1 2.50459e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.716 | 39.716 | 39.716 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97484 | 0.97484 | 0.97484 | 0.0 | 2.22 Output | 0.019701 | 0.019701 | 0.019701 | 0.0 | 0.04 Modify | 0.047248 | 0.047248 | 0.047248 | 0.0 | 0.11 Other | | 3.111 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21206153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21206153 -0.0065588089 -0.0065588089 -6.9146414e-06 -7.5240275e-05 3.2382805e-05 2.2113545e-05 -0.0065588089 0 21206200 -0.0065588089 -0.0065588089 5.1901799e-08 -3.1756618e-06 2.8556888e-06 4.7567846e-07 -0.0065588089 0 21206300 -0.0065588091 -0.0065588091 6.1793926e-08 5.8251251e-07 -2.1368003e-07 -1.834507e-07 -0.0065588091 0 21206400 -0.0065588093 -0.0065588093 6.0885923e-08 5.8407744e-07 -2.2050668e-07 -1.80913e-07 -0.0065588093 0 21206500 -0.0065588094 -0.0065588094 5.9988088e-08 5.7610056e-07 -2.1752116e-07 -1.7861513e-07 -0.0065588094 0 21206600 -0.0065588096 -0.0065588096 5.9111246e-08 5.6827837e-07 -2.1457527e-07 -1.7636937e-07 -0.0065588096 0 21206700 -0.0065588097 -0.0065588097 5.8254839e-08 5.6063327e-07 -2.1169604e-07 -1.7417272e-07 -0.0065588097 0 21206800 -0.0065588098 -0.0065588098 5.741828e-08 5.5316025e-07 -2.0888165e-07 -1.7202376e-07 -0.0065588098 0 21206900 -0.00655881 -0.00655881 5.6601021e-08 5.458544e-07 -2.0613024e-07 -1.699211e-07 -0.00655881 0 21207000 -0.0065588101 -0.0065588101 5.5802527e-08 5.3871095e-07 -2.0344e-07 -1.6786338e-07 -0.0065588101 0 21207100 -0.0065588103 -0.0065588103 5.5022259e-08 5.317253e-07 -2.0080919e-07 -1.6584933e-07 -0.0065588103 0 21207200 -0.0065588104 -0.0065588104 5.4259715e-08 5.2489297e-07 -1.9823612e-07 -1.638777e-07 -0.0065588104 0 21207300 -0.0065588106 -0.0065588106 5.35144e-08 5.1820965e-07 -1.9571917e-07 -1.6194729e-07 -0.0065588106 0 21207400 -0.0065588107 -0.0065588107 5.278584e-08 5.1167116e-07 -1.9325673e-07 -1.6005691e-07 -0.0065588107 0 21207500 -0.0065588108 -0.0065588108 5.2073563e-08 5.0527341e-07 -1.9084729e-07 -1.5820543e-07 -0.0065588108 0 21207600 -0.006558811 -0.006558811 5.1377114e-08 4.9901249e-07 -1.8848936e-07 -1.5639179e-07 -0.006558811 0 21207700 -0.0065588111 -0.0065588111 5.0696067e-08 4.928846e-07 -1.8618149e-07 -1.5461492e-07 -0.0065588111 0 21207800 -0.0065588112 -0.0065588112 5.0029982e-08 4.8688603e-07 -1.839223e-07 -1.5287378e-07 -0.0065588112 0 21207900 -0.0065588114 -0.0065588114 4.9378457e-08 4.8101324e-07 -1.8171045e-07 -1.5116742e-07 -0.0065588114 0 21208000 -0.0065588115 -0.0065588115 4.8741079e-08 4.7526273e-07 -1.7954463e-07 -1.4949487e-07 -0.0065588115 0 21208100 -0.0065588116 -0.0065588116 4.8117487e-08 4.696312e-07 -1.7742355e-07 -1.4785519e-07 -0.0065588116 0 21208200 -0.0065588118 -0.0065588118 4.7507274e-08 4.6411534e-07 -1.7534602e-07 -1.462475e-07 -0.0065588118 0 21208300 -0.0065588119 -0.0065588119 4.6910096e-08 4.5871205e-07 -1.7331082e-07 -1.4467093e-07 -0.0065588119 0 21208400 -0.006558812 -0.006558812 4.6325585e-08 4.5341823e-07 -1.7131682e-07 -1.4312466e-07 -0.006558812 0 21208500 -0.0065588122 -0.0065588122 4.5753402e-08 4.4823097e-07 -1.6936291e-07 -1.4160785e-07 -0.0065588122 0 21208600 -0.0065588123 -0.0065588123 4.5193212e-08 4.4314736e-07 -1.6744799e-07 -1.4011974e-07 -0.0065588123 0 21208700 -0.0065588124 -0.0065588124 4.4644694e-08 4.3816466e-07 -1.6557102e-07 -1.3865955e-07 -0.0065588124 0 21208800 -0.0065588125 -0.0065588125 4.4107529e-08 4.3328014e-07 -1.6373099e-07 -1.3722656e-07 -0.0065588125 0 21208900 -0.0065588127 -0.0065588127 4.3581418e-08 4.2849122e-07 -1.6192692e-07 -1.3582005e-07 -0.0065588127 0 21209000 -0.0065588128 -0.0065588128 4.3066056e-08 4.2379534e-07 -1.6015784e-07 -1.3443933e-07 -0.0065588128 0 21209100 -0.0065588129 -0.0065588129 4.256116e-08 4.1919006e-07 -1.5842285e-07 -1.3308373e-07 -0.0065588129 0 21209200 -0.006558813 -0.006558813 4.206646e-08 4.14673e-07 -1.5672102e-07 -1.317526e-07 -0.006558813 0 21209300 -0.0065588131 -0.0065588131 4.1581676e-08 4.1024184e-07 -1.550515e-07 -1.3044531e-07 -0.0065588131 0 21209400 -0.0065588133 -0.0065588133 4.1106542e-08 4.0589436e-07 -1.5341346e-07 -1.2916127e-07 -0.0065588133 0 21209500 -0.0065588134 -0.0065588134 4.0640817e-08 4.0162837e-07 -1.5180606e-07 -1.2789986e-07 -0.0065588134 0 21209600 -0.0065588135 -0.0065588135 4.0184236e-08 3.9744176e-07 -1.5022852e-07 -1.2666053e-07 -0.0065588135 0 21209700 -0.0065588136 -0.0065588136 3.9736575e-08 3.9333251e-07 -1.4868007e-07 -1.2544271e-07 -0.0065588136 0 21209800 -0.0065588137 -0.0065588137 3.9297593e-08 3.8929861e-07 -1.4715996e-07 -1.2424587e-07 -0.0065588137 0 21209900 -0.0065588139 -0.0065588139 3.8867068e-08 3.8533815e-07 -1.4566745e-07 -1.2306949e-07 -0.0065588139 0 21210000 -0.006558814 -0.006558814 3.8444775e-08 3.8144927e-07 -1.4420187e-07 -1.2191308e-07 -0.006558814 0 21210100 -0.0065588141 -0.0065588141 3.80305e-08 3.7763015e-07 -1.4276254e-07 -1.2077611e-07 -0.0065588141 0 21210200 -0.0065588142 -0.0065588142 3.7624048e-08 3.7387904e-07 -1.4134877e-07 -1.1965813e-07 -0.0065588142 0 21210300 -0.0065588143 -0.0065588143 3.7225211e-08 3.7019423e-07 -1.3995993e-07 -1.1855867e-07 -0.0065588143 0 21210400 -0.0065588144 -0.0065588144 3.683379e-08 3.6657407e-07 -1.3859541e-07 -1.1747729e-07 -0.0065588144 0 21210500 -0.0065588145 -0.0065588145 3.6449604e-08 3.6301695e-07 -1.3725458e-07 -1.1641355e-07 -0.0065588145 0 21210600 -0.0065588146 -0.0065588146 3.607247e-08 3.5952131e-07 -1.3593689e-07 -1.1536702e-07 -0.0065588146 0 21210700 -0.0065588147 -0.0065588147 3.5702192e-08 3.5608563e-07 -1.3464175e-07 -1.1433731e-07 -0.0065588147 0 21210800 -0.0065588149 -0.0065588149 3.5338613e-08 3.5270845e-07 -1.333686e-07 -1.1332401e-07 -0.0065588149 0 21210900 -0.006558815 -0.006558815 3.4981574e-08 3.4938835e-07 -1.3211691e-07 -1.1232672e-07 -0.006558815 0 21211000 -0.0065588151 -0.0065588151 3.4630885e-08 3.4612393e-07 -1.3088617e-07 -1.113451e-07 -0.0065588151 0 21211100 -0.0065588152 -0.0065588152 3.4286402e-08 3.4291384e-07 -1.2967588e-07 -1.1037876e-07 -0.0065588152 0 21211200 -0.0065588153 -0.0065588153 3.3947977e-08 3.3975679e-07 -1.2848552e-07 -1.0942735e-07 -0.0065588153 0 21211300 -0.0065588154 -0.0065588154 3.3615462e-08 3.3665153e-07 -1.2731462e-07 -1.0849052e-07 -0.0065588154 0 21211400 -0.0065588155 -0.0065588155 3.3288689e-08 3.3359676e-07 -1.2616275e-07 -1.0756795e-07 -0.0065588155 0 21211500 -0.0065588156 -0.0065588156 3.2967537e-08 3.3059135e-07 -1.2502942e-07 -1.0665932e-07 -0.0065588156 0 21211600 -0.0065588157 -0.0065588157 3.2651868e-08 3.276341e-07 -1.2391421e-07 -1.0576428e-07 -0.0065588157 0 21211700 -0.0065588158 -0.0065588158 3.2341539e-08 3.2472389e-07 -1.228167e-07 -1.0488258e-07 -0.0065588158 0 21211800 -0.0065588159 -0.0065588159 3.2036432e-08 3.2185964e-07 -1.2173647e-07 -1.0401388e-07 -0.0065588159 0 21211900 -0.006558816 -0.006558816 3.1736404e-08 3.1904024e-07 -1.2067313e-07 -1.031579e-07 -0.006558816 0 21212000 -0.0065588161 -0.0065588161 3.1441357e-08 3.1626471e-07 -1.1962627e-07 -1.0231437e-07 -0.0065588161 0 21212100 -0.0065588162 -0.0065588162 3.1151159e-08 3.13532e-07 -1.1859552e-07 -1.0148301e-07 -0.0065588162 0 21212200 -0.0065588163 -0.0065588163 3.0865693e-08 3.1084114e-07 -1.1758052e-07 -1.0066354e-07 -0.0065588163 0 21212300 -0.0065588164 -0.0065588164 3.0584848e-08 3.0819117e-07 -1.165809e-07 -9.9855726e-08 -0.0065588164 0 21212400 -0.0065588165 -0.0065588165 3.0308516e-08 3.0558118e-07 -1.1559633e-07 -9.9059302e-08 -0.0065588165 0 21212500 -0.0065588166 -0.0065588166 3.0036591e-08 3.0301026e-07 -1.1462646e-07 -9.8274028e-08 -0.0065588166 0 21212600 -0.0065588167 -0.0065588167 2.9768965e-08 3.0047754e-07 -1.1367097e-07 -9.7499678e-08 -0.0065588167 0 21212700 -0.0065588168 -0.0065588168 2.9505555e-08 2.9798218e-07 -1.1272952e-07 -9.6735991e-08 -0.0065588168 0 21212800 -0.0065588169 -0.0065588169 2.9246252e-08 2.9552333e-07 -1.1180181e-07 -9.5982766e-08 -0.0065588169 0 21212900 -0.006558817 -0.006558817 2.8990952e-08 2.9310019e-07 -1.1088755e-07 -9.5239784e-08 -0.006558817 0 21213000 -0.0065588171 -0.0065588171 2.8739575e-08 2.9071198e-07 -1.0998644e-07 -9.4506819e-08 -0.0065588171 0 21213100 -0.0065588172 -0.0065588172 2.8492037e-08 2.8835795e-07 -1.0909818e-07 -9.3783667e-08 -0.0065588172 0 21213200 -0.0065588173 -0.0065588173 2.8248238e-08 2.8603735e-07 -1.082225e-07 -9.3070137e-08 -0.0065588173 0 21213300 -0.0065588173 -0.0065588173 2.8008091e-08 2.8374944e-07 -1.0735915e-07 -9.2366024e-08 -0.0065588173 0 21213400 -0.0065588174 -0.0065588174 2.7771531e-08 2.8149355e-07 -1.0650782e-07 -9.1671139e-08 -0.0065588174 0 21213500 -0.0065588175 -0.0065588175 2.7538472e-08 2.7926899e-07 -1.0566829e-07 -9.0985286e-08 -0.0065588175 0 21213600 -0.0065588176 -0.0065588176 2.7308821e-08 2.7707507e-07 -1.0484031e-07 -9.0308304e-08 -0.0065588176 0 21213700 -0.0065588177 -0.0065588177 2.7082518e-08 2.7491118e-07 -1.0402363e-07 -8.964e-08 -0.0065588177 0 21213800 -0.0065588178 -0.0065588178 2.6859493e-08 2.7277667e-07 -1.03218e-07 -8.89802e-08 -0.0065588178 0 21213900 -0.0065588179 -0.0065588179 2.6639653e-08 2.7067092e-07 -1.0242321e-07 -8.8328758e-08 -0.0065588179 0 21214000 -0.006558818 -0.006558818 2.6422947e-08 2.6859335e-07 -1.0163903e-07 -8.7685487e-08 -0.006558818 0 21214100 -0.0065588181 -0.0065588181 2.620931e-08 2.665434e-07 -1.0086523e-07 -8.7050237e-08 -0.0065588181 0 21214200 -0.0065588181 -0.0065588181 2.5998662e-08 2.6452045e-07 -1.0010161e-07 -8.6422851e-08 -0.0065588181 0 21214300 -0.0065588182 -0.0065588182 2.5790939e-08 2.6252397e-07 -9.9347977e-08 -8.5803181e-08 -0.0065588182 0 21214400 -0.0065588183 -0.0065588183 2.5586094e-08 2.6055345e-07 -9.8604092e-08 -8.5191073e-08 -0.0065588183 0 21214500 -0.0065588184 -0.0065588184 2.5384047e-08 2.5860833e-07 -9.7869789e-08 -8.4586397e-08 -0.0065588184 0 21214600 -0.0065588185 -0.0065588185 2.5184751e-08 2.5668812e-07 -9.7144868e-08 -8.3989002e-08 -0.0065588185 0 21214700 -0.0065588186 -0.0065588186 2.4988145e-08 2.5479233e-07 -9.6429139e-08 -8.3398755e-08 -0.0065588186 0 21214800 -0.0065588187 -0.0065588187 2.4794171e-08 2.5292047e-07 -9.572243e-08 -8.2815524e-08 -0.0065588187 0 21214900 -0.0065588187 -0.0065588187 2.4602774e-08 2.5107206e-07 -9.5024554e-08 -8.2239181e-08 -0.0065588187 0 21215000 -0.0065588188 -0.0065588188 2.4413914e-08 2.4924666e-07 -9.4335334e-08 -8.166958e-08 -0.0065588188 0 21215100 -0.0065588189 -0.0065588189 2.4227521e-08 2.474438e-07 -9.3654627e-08 -8.110661e-08 -0.0065588189 0 21215200 -0.006558819 -0.006558819 2.4043548e-08 2.4566306e-07 -9.2982245e-08 -8.0550173e-08 -0.006558819 0 21215300 -0.0065588191 -0.0065588191 2.3861949e-08 2.43904e-07 -9.2318027e-08 -8.000013e-08 -0.0065588191 0 21215400 -0.0065588192 -0.0065588192 2.3682681e-08 2.4216624e-07 -9.1661837e-08 -7.9456356e-08 -0.0065588192 0 21215500 -0.0065588192 -0.0065588192 2.3505692e-08 2.4044933e-07 -9.1013506e-08 -7.8918749e-08 -0.0065588192 0 21215600 -0.0065588193 -0.0065588193 2.3330928e-08 2.3875291e-07 -9.0372898e-08 -7.8387222e-08 -0.0065588193 0 21215700 -0.0065588194 -0.0065588194 2.3158354e-08 2.3707657e-07 -8.9739867e-08 -7.7861638e-08 -0.0065588194 0 21215800 -0.0065588195 -0.0065588195 2.2987932e-08 2.3541996e-07 -8.911426e-08 -7.7341901e-08 -0.0065588195 0 21215900 -0.0065588196 -0.0065588196 2.2819616e-08 2.337827e-07 -8.8495948e-08 -7.6827904e-08 -0.0065588196 0 21216000 -0.0065588196 -0.0065588196 2.2653357e-08 2.3216444e-07 -8.7884796e-08 -7.6319569e-08 -0.0065588196 0 21216100 -0.0065588197 -0.0065588197 2.2489115e-08 2.3056482e-07 -8.7280685e-08 -7.5816792e-08 -0.0065588197 0 21216153 -0.0065588198 -0.0065588198 2.2402879e-08 2.2972446e-07 -8.6963305e-08 -7.5552522e-08 -0.0065588198 0 Loop time of 44.0316 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655880887419 -0.0065588197501 -0.00655881975088 Force two-norm initial, final = 1.26166e-06 8.80637e-07 Force max component initial, final = 2.43272e-07 1.4222e-07 Final line search alpha, max atom move = 1 1.4222e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.56 | 39.56 | 39.56 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1458 | 1.1458 | 1.1458 | 0.0 | 2.60 Output | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.05 Modify | 0.031061 | 0.031061 | 0.031061 | 0.0 | 0.07 Other | | 3.271 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21216153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21216153 -0.0065594022 -0.0065594022 -0.00080997856 0.00078222066 -0.00073607841 -0.0024760779 -0.0065594022 0 21216200 -0.0065594026 -0.0065594026 -1.14271e-06 6.5450837e-05 -2.4626067e-05 -4.42529e-05 -0.0065594026 0 21216300 -0.0065594028 -0.0065594028 -2.1123643e-07 -1.2841402e-06 3.9411239e-07 2.5631848e-07 -0.0065594028 0 21216400 -0.006559403 -0.006559403 -2.0469998e-07 -1.3773754e-06 5.0013786e-07 2.6313763e-07 -0.006559403 0 21216500 -0.0065594032 -0.0065594032 -1.9826729e-07 -1.336716e-06 4.8573273e-07 2.5618143e-07 -0.0065594032 0 21216600 -0.0065594034 -0.0065594034 -1.9206098e-07 -1.2969456e-06 4.7139227e-07 2.4937039e-07 -0.0065594034 0 21216700 -0.0065594036 -0.0065594036 -1.8607239e-07 -1.2583877e-06 4.5747648e-07 2.4269407e-07 -0.0065594036 0 21216800 -0.0065594037 -0.0065594037 -1.802928e-07 -1.2210052e-06 4.4397385e-07 2.361529e-07 -0.0065594037 0 21216900 -0.0065594039 -0.0065594039 -1.7471393e-07 -1.1847609e-06 4.3087208e-07 2.2974702e-07 -0.0065594039 0 21217000 -0.006559404 -0.006559404 -1.6932785e-07 -1.1496191e-06 4.1815929e-07 2.2347629e-07 -0.006559404 0 21217100 -0.0065594042 -0.0065594042 -1.6412701e-07 -1.1155452e-06 4.0582385e-07 2.1734027e-07 -0.0065594042 0 21217200 -0.0065594043 -0.0065594043 -1.5910417e-07 -1.0825054e-06 3.9385455e-07 2.1133836e-07 -0.0065594043 0 21217300 -0.0065594045 -0.0065594045 -1.5425245e-07 -1.0504674e-06 3.8224042e-07 2.0546967e-07 -0.0065594045 0 21217400 -0.0065594046 -0.0065594046 -1.4956525e-07 -1.0193997e-06 3.7097083e-07 1.9973315e-07 -0.0065594046 0 21217500 -0.0065594047 -0.0065594047 -1.4503626e-07 -9.892719e-07 3.6003549e-07 1.9412762e-07 -0.0065594047 0 21217600 -0.0065594048 -0.0065594048 -1.4065947e-07 -9.6005444e-07 3.4942437e-07 1.8865166e-07 -0.0065594048 0 21217700 -0.0065594049 -0.0065594049 -1.364291e-07 -9.3171883e-07 3.3912772e-07 1.8330381e-07 -0.0065594049 0 21217800 -0.0065594051 -0.0065594051 -1.3233964e-07 -9.0423749e-07 3.2913612e-07 1.7808244e-07 -0.0065594051 0 21217900 -0.0065594052 -0.0065594052 -1.2838581e-07 -8.7758365e-07 3.1944038e-07 1.7298584e-07 -0.0065594052 0 21218000 -0.0065594053 -0.0065594053 -1.2456256e-07 -8.5173147e-07 3.1003161e-07 1.6801219e-07 -0.0065594053 0 21218100 -0.0065594054 -0.0065594054 -1.2086505e-07 -8.266559e-07 3.0090117e-07 1.631596e-07 -0.0065594054 0 21218200 -0.0065594055 -0.0065594055 -1.1728864e-07 -8.0233271e-07 2.9204066e-07 1.5842614e-07 -0.0065594055 0 21218300 -0.0065594056 -0.0065594056 -1.138289e-07 -7.7873842e-07 2.8344196e-07 1.5380977e-07 -0.0065594056 0 21218400 -0.0065594057 -0.0065594057 -1.1048155e-07 -7.558503e-07 2.7509718e-07 1.4930847e-07 -0.0065594057 0 21218500 -0.0065594058 -0.0065594058 -1.0724253e-07 -7.3364639e-07 2.6699864e-07 1.4492016e-07 -0.0065594058 0 21218600 -0.0065594058 -0.0065594058 -1.0410793e-07 -7.1210538e-07 2.591389e-07 1.4064269e-07 -0.0065594058 0 21218700 -0.0065594059 -0.0065594059 -1.0107398e-07 -6.9120669e-07 2.5151079e-07 1.3647395e-07 -0.0065594059 0 21218800 -0.006559406 -0.006559406 -9.8137092e-08 -6.7093034e-07 2.4410729e-07 1.3241177e-07 -0.006559406 0 21218900 -0.0065594061 -0.0065594061 -9.5293805e-08 -6.5125702e-07 2.369216e-07 1.28454e-07 -0.0065594061 0 21219000 -0.0065594062 -0.0065594062 -9.2540803e-08 -6.3216806e-07 2.2994718e-07 1.2459848e-07 -0.0065594062 0 21219100 -0.0065594062 -0.0065594062 -8.9874892e-08 -6.1364533e-07 2.2317762e-07 1.2084303e-07 -0.0065594062 0 21219200 -0.0065594063 -0.0065594063 -8.7293034e-08 -5.9567133e-07 2.1660674e-07 1.1718549e-07 -0.0065594063 0 21219300 -0.0065594064 -0.0065594064 -8.4792273e-08 -5.7822907e-07 2.1022853e-07 1.1362371e-07 -0.0065594064 0 21219400 -0.0065594065 -0.0065594065 -8.23698e-08 -5.6130215e-07 2.0403719e-07 1.1015556e-07 -0.0065594065 0 21219500 -0.0065594065 -0.0065594065 -8.002289e-08 -5.4487465e-07 1.9802706e-07 1.0677893e-07 -0.0065594065 0 21219600 -0.0065594066 -0.0065594066 -7.7748947e-08 -5.2893119e-07 1.9219267e-07 1.0349168e-07 -0.0065594066 0 21219700 -0.0065594067 -0.0065594067 -7.5545457e-08 -5.1345686e-07 1.8652871e-07 1.0029177e-07 -0.0065594067 0 21219800 -0.0065594067 -0.0065594067 -7.3410004e-08 -4.984372e-07 1.8103006e-07 9.7177132e-08 -0.0065594067 0 21219900 -0.0065594068 -0.0065594068 -7.134029e-08 -4.8385829e-07 1.756917e-07 9.4145715e-08 -0.0065594068 0 21220000 -0.0065594069 -0.0065594069 -6.9334069e-08 -4.6970654e-07 1.7050881e-07 9.1195526e-08 -0.0065594069 0 21220100 -0.0065594069 -0.0065594069 -6.7389197e-08 -4.559689e-07 1.6547671e-07 8.8324603e-08 -0.0065594069 0 21220200 -0.006559407 -0.006559407 -6.5503596e-08 -4.4263264e-07 1.6059085e-07 8.5530996e-08 -0.006559407 0 21220300 -0.006559407 -0.006559407 -6.3675311e-08 -4.2968551e-07 1.558468e-07 8.2812775e-08 -0.006559407 0 21220400 -0.0065594071 -0.0065594071 -6.1902392e-08 -4.1711559e-07 1.5124034e-07 8.0168074e-08 -0.0065594071 0 21220500 -0.0065594072 -0.0065594072 -6.0183015e-08 -4.0491137e-07 1.4676729e-07 7.7595033e-08 -0.0065594072 0 21220600 -0.0065594072 -0.0065594072 -5.8515411e-08 -3.9306172e-07 1.4242364e-07 7.5091845e-08 -0.0065594072 0 21220700 -0.0065594073 -0.0065594073 -5.6897849e-08 -3.8155581e-07 1.3820553e-07 7.2656739e-08 -0.0065594073 0 21220800 -0.0065594073 -0.0065594073 -5.5328692e-08 -3.7038318e-07 1.3410915e-07 7.0287954e-08 -0.0065594073 0 21220900 -0.0065594074 -0.0065594074 -5.3806355e-08 -3.5953371e-07 1.3013087e-07 6.7983779e-08 -0.0065594074 0 21221000 -0.0065594074 -0.0065594074 -5.2329306e-08 -3.489976e-07 1.2626715e-07 6.5742539e-08 -0.0065594074 0 21221100 -0.0065594075 -0.0065594075 -5.0896063e-08 -3.3876533e-07 1.2251454e-07 6.3562604e-08 -0.0065594075 0 21221200 -0.0065594075 -0.0065594075 -4.9505211e-08 -3.288277e-07 1.1886971e-07 6.1442351e-08 -0.0065594075 0 21221300 -0.0065594076 -0.0065594076 -4.8155379e-08 -3.191758e-07 1.1532945e-07 5.9380217e-08 -0.0065594076 0 21221400 -0.0065594077 -0.0065594077 -4.6845238e-08 -3.0980101e-07 1.1189062e-07 5.7374672e-08 -0.0065594077 0 21221500 -0.0065594077 -0.0065594077 -4.5573517e-08 -3.0069496e-07 1.085502e-07 5.5424207e-08 -0.0065594077 0 21221600 -0.0065594078 -0.0065594078 -4.4338985e-08 -2.9184955e-07 1.0530524e-07 5.3527351e-08 -0.0065594078 0 21221700 -0.0065594078 -0.0065594078 -4.3140455e-08 -2.8325694e-07 1.021529e-07 5.1682669e-08 -0.0065594078 0 21221800 -0.0065594079 -0.0065594079 -4.1976779e-08 -2.7490953e-07 9.9090424e-08 4.9888773e-08 -0.0065594079 0 21221900 -0.0065594079 -0.0065594079 -4.0846851e-08 -2.6679996e-07 9.6115121e-08 4.8144287e-08 -0.0065594079 0 21222000 -0.0065594079 -0.0065594079 -3.9749602e-08 -2.589211e-07 9.3224414e-08 4.6447881e-08 -0.0065594079 0 21222100 -0.006559408 -0.006559408 -3.8683998e-08 -2.5126604e-07 9.0415777e-08 4.4798266e-08 -0.006559408 0 21222200 -0.006559408 -0.006559408 -3.764906e-08 -2.4382811e-07 8.7686781e-08 4.3194146e-08 -0.006559408 0 21222300 -0.0065594081 -0.0065594081 -3.6643814e-08 -2.366008e-07 8.5035055e-08 4.1634305e-08 -0.0065594081 0 21222400 -0.0065594081 -0.0065594081 -3.5667328e-08 -2.2957784e-07 8.2458334e-08 4.0117525e-08 -0.0065594081 0 21222500 -0.0065594082 -0.0065594082 -3.4718714e-08 -2.2275316e-07 7.9954377e-08 3.8642646e-08 -0.0065594082 0 21222600 -0.0065594082 -0.0065594082 -3.3797098e-08 -2.1612084e-07 7.7521042e-08 3.7208508e-08 -0.0065594082 0 21222700 -0.0065594083 -0.0065594083 -3.2901661e-08 -2.0967519e-07 7.5156225e-08 3.5813982e-08 -0.0065594083 0 21222800 -0.0065594083 -0.0065594083 -3.2031576e-08 -2.0341068e-07 7.2857936e-08 3.4458016e-08 -0.0065594083 0 21222900 -0.0065594084 -0.0065594084 -3.1186065e-08 -1.9732193e-07 7.0624197e-08 3.3139538e-08 -0.0065594084 0 21223000 -0.0065594084 -0.0065594084 -3.0364383e-08 -1.9140375e-07 6.8453108e-08 3.1857497e-08 -0.0065594084 0 21223100 -0.0065594084 -0.0065594084 -2.9565791e-08 -1.856511e-07 6.6342838e-08 3.0610892e-08 -0.0065594084 0 21223200 -0.0065594085 -0.0065594085 -2.8789585e-08 -1.8005913e-07 6.4291594e-08 2.939878e-08 -0.0065594085 0 21223300 -0.0065594085 -0.0065594085 -2.8035089e-08 -1.7462308e-07 6.229765e-08 2.8220161e-08 -0.0065594085 0 21223400 -0.0065594086 -0.0065594086 -2.7301637e-08 -1.6933838e-07 6.0359323e-08 2.7074145e-08 -0.0065594086 0 21223500 -0.0065594086 -0.0065594086 -2.6588595e-08 -1.6420059e-07 5.8474988e-08 2.5959815e-08 -0.0065594086 0 21223600 -0.0065594087 -0.0065594087 -2.589534e-08 -1.592054e-07 5.6643084e-08 2.4876297e-08 -0.0065594087 0 21223700 -0.0065594087 -0.0065594087 -2.5221284e-08 -1.5434866e-07 5.486207e-08 2.3822735e-08 -0.0065594087 0 21223800 -0.0065594087 -0.0065594087 -2.4565842e-08 -1.496263e-07 5.3130461e-08 2.2798309e-08 -0.0065594087 0 21223900 -0.0065594088 -0.0065594088 -2.3928465e-08 -1.4503441e-07 5.1446827e-08 2.180219e-08 -0.0065594088 0 21224000 -0.0065594088 -0.0065594088 -2.3308615e-08 -1.4056922e-07 4.9809763e-08 2.0833614e-08 -0.0065594088 0 21224100 -0.0065594089 -0.0065594089 -2.270575e-08 -1.36227e-07 4.8217945e-08 1.9891811e-08 -0.0065594089 0 21224200 -0.0065594089 -0.0065594089 -2.2119385e-08 -1.3200422e-07 4.6670028e-08 1.8976041e-08 -0.0065594089 0 21224300 -0.0065594089 -0.0065594089 -2.154902e-08 -1.278974e-07 4.5164775e-08 1.808557e-08 -0.0065594089 0 21224400 -0.006559409 -0.006559409 -2.0994191e-08 -1.2390322e-07 4.3700929e-08 1.7219714e-08 -0.006559409 0 21224500 -0.006559409 -0.006559409 -2.0454435e-08 -1.2001838e-07 4.227731e-08 1.6377765e-08 -0.006559409 0 21224600 -0.0065594091 -0.0065594091 -1.9929295e-08 -1.1623974e-07 4.0892769e-08 1.555909e-08 -0.0065594091 0 21224700 -0.0065594091 -0.0065594091 -1.9418362e-08 -1.1256426e-07 3.9546157e-08 1.4763016e-08 -0.0065594091 0 21224800 -0.0065594091 -0.0065594091 -1.8921207e-08 -1.0898897e-07 3.8236409e-08 1.3988936e-08 -0.0065594091 0 21224900 -0.0065594092 -0.0065594092 -1.8437436e-08 -1.0551099e-07 3.6962455e-08 1.3236228e-08 -0.0065594092 0 21225000 -0.0065594092 -0.0065594092 -1.7966657e-08 -1.0212756e-07 3.572328e-08 1.2504308e-08 -0.0065594092 0 21225100 -0.0065594093 -0.0065594093 -1.7508488e-08 -9.8835947e-08 3.4517889e-08 1.1792595e-08 -0.0065594093 0 21225200 -0.0065594093 -0.0065594093 -1.7062558e-08 -9.5633523e-08 3.3345314e-08 1.1100534e-08 -0.0065594093 0 21225300 -0.0065594093 -0.0065594093 -1.6628535e-08 -9.2517793e-08 3.2204621e-08 1.0427567e-08 -0.0065594093 0 21225400 -0.0065594094 -0.0065594094 -1.6206056e-08 -8.9486258e-08 3.1094908e-08 9.7731836e-09 -0.0065594094 0 21225500 -0.0065594094 -0.0065594094 -1.5794795e-08 -8.653653e-08 3.0015287e-08 9.1368576e-09 -0.0065594094 0 21225600 -0.0065594094 -0.0065594094 -1.5394426e-08 -8.3666301e-08 2.8964927e-08 8.518096e-09 -0.0065594094 0 21225700 -0.0065594095 -0.0065594095 -1.5004644e-08 -8.0873314e-08 2.7942974e-08 7.9164091e-09 -0.0065594095 0 21225800 -0.0065594095 -0.0065594095 -1.4625143e-08 -7.8155402e-08 2.694864e-08 7.3313337e-09 -0.0065594095 0 21225900 -0.0065594095 -0.0065594095 -1.4255637e-08 -7.5510449e-08 2.5981137e-08 6.762401e-09 -0.0065594095 0 21226000 -0.0065594096 -0.0065594096 -1.3895821e-08 -7.2936375e-08 2.5039734e-08 6.2091777e-09 -0.0065594096 0 21226100 -0.0065594096 -0.0065594096 -1.3545445e-08 -7.0431222e-08 2.4123665e-08 5.671221e-09 -0.0065594096 0 21226153 -0.0065594096 -0.0065594096 -1.3363472e-08 -6.9130761e-08 2.3648185e-08 5.3921604e-09 -0.0065594096 0 Loop time of 43.9087 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655940219266 -0.00655940964145 -0.00655940964182 Force two-norm initial, final = 7.28166e-06 6.01702e-07 Force max component initial, final = 6.54088e-06 9.83719e-08 Final line search alpha, max atom move = 1 9.83719e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.408 | 39.408 | 39.408 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1452 | 1.1452 | 1.1452 | 0.0 | 2.61 Output | 0.0033946 | 0.0033946 | 0.0033946 | 0.0 | 0.01 Modify | 0.092056 | 0.092056 | 0.092056 | 0.0 | 0.21 Other | | 3.26 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21226153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21226153 -0.0065605246 -0.0065605246 -0.0015525072 0.0016067737 -0.0014760543 -0.004788241 -0.0065605246 0 21226200 -0.0065605262 -0.0065605262 -2.278896e-06 0.00013168351 -5.2149363e-05 -8.6370833e-05 -0.0065605262 0 21226300 -0.006560527 -0.006560527 -5.0461887e-07 -2.8087009e-06 8.496061e-07 4.4523817e-07 -0.006560527 0 21226400 -0.0065605277 -0.0065605277 -4.8940286e-07 -3.0050313e-06 1.0702819e-06 4.6654085e-07 -0.0065605277 0 21226500 -0.0065605284 -0.0065605284 -4.7449756e-07 -2.9271607e-06 1.0438241e-06 4.5984394e-07 -0.0065605284 0 21226600 -0.006560529 -0.006560529 -4.6015045e-07 -2.8508131e-06 1.0173344e-06 4.5302741e-07 -0.006560529 0 21226700 -0.0065605297 -0.0065605297 -4.4633767e-07 -2.7766645e-06 9.915558e-07 4.4609566e-07 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-0.0065605341 0 21227700 -0.0065605345 -0.0065605345 -3.3296842e-07 -2.142653e-06 7.6917315e-07 3.7457461e-07 -0.0065605345 0 21227800 -0.0065605349 -0.0065605349 -3.2371413e-07 -2.08877e-06 7.5011729e-07 3.6751031e-07 -0.0065605349 0 21227900 -0.0065605352 -0.0065605352 -3.1477783e-07 -2.0364154e-06 7.3157947e-07 3.6050246e-07 -0.0065605352 0 21228000 -0.0065605356 -0.0065605356 -3.0614665e-07 -1.9855437e-06 7.1354569e-07 3.5355804e-07 -0.0065605356 0 21228100 -0.0065605359 -0.0065605359 -2.9780833e-07 -1.9361106e-06 6.9600223e-07 3.4668332e-07 -0.0065605359 0 21228200 -0.0065605362 -0.0065605362 -2.8975117e-07 -1.8880731e-06 6.7893574e-07 3.3988386e-07 -0.0065605362 0 21228300 -0.0065605365 -0.0065605365 -2.8196405e-07 -1.8413898e-06 6.6233317e-07 3.3316452e-07 -0.0065605365 0 21228400 -0.0065605368 -0.0065605368 -2.7443629e-07 -1.7960203e-06 6.4618182e-07 3.2652964e-07 -0.0065605368 0 21228500 -0.0065605371 -0.0065605371 -2.6715778e-07 -1.7519256e-06 6.3046926e-07 3.1998294e-07 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-0.0065605448 0 21235800 -0.0065605448 -0.0065605448 -5.6535788e-08 -3.7488807e-07 1.3377536e-07 7.1505348e-08 -0.0065605448 0 21235900 -0.0065605449 -0.0065605449 -5.5617518e-08 -3.6848958e-07 1.3145272e-07 7.0184311e-08 -0.0065605449 0 21236000 -0.0065605449 -0.0065605449 -5.4720567e-08 -3.6223773e-07 1.2918343e-07 6.8892593e-08 -0.0065605449 0 21236100 -0.006560545 -0.006560545 -5.3844337e-08 -3.5612859e-07 1.2696609e-07 6.7629485e-08 -0.006560545 0 21236153 -0.006560545 -0.006560545 -5.3388147e-08 -3.5294732e-07 1.2581149e-07 6.6971394e-08 -0.006560545 0 Loop time of 43.9241 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656052460465 -0.00656054500457 -0.00656054500502 Force two-norm initial, final = 1.41907e-05 6.75796e-07 Force max component initial, final = 1.26481e-05 1.15343e-07 Final line search alpha, max atom move = 1 1.15343e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80659 | 0.80659 | 0.80659 | 0.0 | 1.84 Output | 0.040666 | 0.040666 | 0.040666 | 0.0 | 0.09 Modify | 0.047311 | 0.047311 | 0.047311 | 0.0 | 0.11 Other | | 3.545 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21236153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21236153 -0.0065621235 -0.0065621235 -0.002189744 0.0023924306 -0.0021823843 -0.0067792782 -0.0065621235 0 21236200 -0.0065621268 -0.0065621268 -3.2630263e-06 0.00019452627 -8.073319e-05 -0.00012358216 -0.0065621268 0 21236300 -0.0065621285 -0.0065621285 -7.7540332e-07 -3.7873529e-06 1.0750382e-06 3.8610474e-07 -0.0065621285 0 21236400 -0.0065621301 -0.0065621301 -7.5180875e-07 -4.098358e-06 1.4133181e-06 4.2961371e-07 -0.0065621301 0 21236500 -0.0065621317 -0.0065621317 -7.2876857e-07 -3.998399e-06 1.381297e-06 4.307963e-07 -0.0065621317 0 21236600 -0.0065621332 -0.0065621332 -7.0663208e-07 -3.9001304e-06 1.3489494e-06 4.3128468e-07 -0.0065621332 0 21236700 -0.0065621346 -0.0065621346 -6.8535832e-07 -3.8045846e-06 1.3173929e-06 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2.50217e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.486 | 39.486 | 39.486 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98598 | 0.98598 | 0.98598 | 0.0 | 2.24 Output | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 0.01 Modify | 0.030921 | 0.030921 | 0.030921 | 0.0 | 0.07 Other | | 3.413 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21246153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21246153 -0.0065641101 -0.0065641101 -0.0026696489 0.003129193 -0.002845902 -0.0082922378 -0.0065641101 0 21246200 -0.0065641153 -0.0065641153 -3.990199e-06 0.00025234311 -0.00011128576 -0.00015302795 -0.0065641153 0 21246300 -0.0065641181 -0.0065641181 -9.7571003e-07 -4.0574832e-06 1.0006166e-06 1.2973649e-07 -0.0065641181 0 21246400 -0.0065641208 -0.0065641208 -9.457354e-07 -4.4950083e-06 1.4590571e-06 1.9874499e-07 -0.0065641208 0 21246500 -0.0065641234 -0.0065641234 -9.1652925e-07 -4.3901443e-06 1.4286106e-06 2.1194595e-07 -0.0065641234 0 21246600 -0.0065641258 -0.0065641258 -8.8850799e-07 -4.2866782e-06 1.3973729e-06 2.2378133e-07 -0.0065641258 0 21246700 -0.0065641282 -0.0065641282 -8.6161595e-07 -4.1859973e-06 1.3668201e-06 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-0.0065641956 -0.0065641956 -1.3433079e-07 -7.4328482e-07 2.4596722e-07 9.4325213e-08 -0.0065641956 0 21255900 -0.0065641958 -0.0065641958 -1.3257687e-07 -7.3300601e-07 2.4247677e-07 9.2798637e-08 -0.0065641958 0 21256000 -0.0065641961 -0.0065641961 -1.3086046e-07 -7.229435e-07 2.3906003e-07 9.1302106e-08 -0.0065641961 0 21256100 -0.0065641963 -0.0065641963 -1.2918056e-07 -7.1309185e-07 2.3571517e-07 8.9835013e-08 -0.0065641963 0 21256153 -0.0065641965 -0.0065641965 -1.2830467e-07 -7.0795414e-07 2.3397092e-07 8.9069207e-08 -0.0065641965 0 Loop time of 44.0534 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656411006043 -0.00656419646726 -0.00656419646977 Force two-norm initial, final = 2.51797e-05 1.58522e-06 Force max component initial, final = 2.18982e-05 3.78071e-07 Final line search alpha, max atom move = 1 3.78071e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.368 | 39.368 | 39.368 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94643 | 0.94643 | 0.94643 | 0.0 | 2.15 Output | 0.064592 | 0.064592 | 0.064592 | 0.0 | 0.15 Modify | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.35 Other | | 3.521 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21256153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21256153 -0.0065664611 -0.0065664611 -0.0031021942 0.0037483431 -0.0038434735 -0.0092114522 -0.0065664611 0 21256200 -0.0065664681 -0.0065664681 -4.5423381e-06 0.00031173038 -0.00015704439 -0.000168313 -0.0065664681 0 21256300 -0.0065664719 -0.0065664719 -1.0689289e-06 -3.5363102e-06 5.451747e-07 -2.1565132e-07 -0.0065664719 0 21256400 -0.0065664756 -0.0065664756 -1.0359079e-06 -4.1375022e-06 1.1556389e-06 -1.2586059e-07 -0.0065664756 0 21256500 -0.0065664791 -0.0065664791 -1.0037496e-06 -4.0444005e-06 1.1341245e-06 -1.0097286e-07 -0.0065664791 0 21256600 -0.0065664824 -0.0065664824 -9.7293201e-07 -3.9519369e-06 1.1111385e-06 -7.7997623e-08 -0.0065664824 0 21256700 -0.0065664856 -0.0065664856 -9.4339072e-07 -3.8619235e-06 1.088574e-06 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-0.0065665582 0 21261300 -0.0065665591 -0.0065665591 -3.1266275e-07 -1.4910027e-06 4.360275e-07 1.1698698e-07 -0.0065665591 0 21261400 -0.0065665599 -0.0065665599 -3.0693743e-07 -1.464223e-06 4.2812176e-07 1.1528897e-07 -0.0065665599 0 21261500 -0.0065665607 -0.0065665607 -3.0137343e-07 -1.4380894e-06 4.2039863e-07 1.1357045e-07 -0.0065665607 0 21261600 -0.0065665615 -0.0065665615 -2.9596503e-07 -1.4125844e-06 4.1285376e-07 1.1183555e-07 -0.0065665615 0 21261700 -0.0065665622 -0.0065665622 -2.9070677e-07 -1.3876913e-06 4.0548286e-07 1.1008814e-07 -0.0065665622 0 21261800 -0.006566563 -0.006566563 -2.855934e-07 -1.3633937e-06 3.9828176e-07 1.0833172e-07 -0.006566563 0 21261900 -0.0065665637 -0.0065665637 -2.8061987e-07 -1.3396756e-06 3.9124638e-07 1.0656959e-07 -0.0065665637 0 21262000 -0.0065665645 -0.0065665645 -2.7578139e-07 -1.3165216e-06 3.8437269e-07 1.0480471e-07 -0.0065665645 0 21262100 -0.0065665652 -0.0065665652 -2.7107331e-07 -1.2939165e-06 3.7765679e-07 1.0303983e-07 -0.0065665652 0 21262200 -0.0065665659 -0.0065665659 -2.664912e-07 -1.2718459e-06 3.7109484e-07 1.0127746e-07 -0.0065665659 0 21262300 -0.0065665666 -0.0065665666 -2.6203081e-07 -1.2502954e-06 3.646831e-07 9.9519906e-08 -0.0065665666 0 21262400 -0.0065665672 -0.0065665672 -2.5768805e-07 -1.2292513e-06 3.5841788e-07 9.7769253e-08 -0.0065665672 0 21262500 -0.0065665679 -0.0065665679 -2.53459e-07 -1.2087001e-06 3.5229565e-07 9.6027415e-08 -0.0065665679 0 21262600 -0.0065665686 -0.0065665686 -2.4933989e-07 -1.1886287e-06 3.4631286e-07 9.4296119e-08 -0.0065665686 0 21262700 -0.0065665692 -0.0065665692 -2.453271e-07 -1.1690244e-06 3.4046613e-07 9.2576962e-08 -0.0065665692 0 21262800 -0.0065665699 -0.0065665699 -2.4141716e-07 -1.1498749e-06 3.3475208e-07 9.0871365e-08 -0.0065665699 0 21262900 -0.0065665705 -0.0065665705 -2.3760673e-07 -1.1311682e-06 3.2916747e-07 8.9180587e-08 -0.0065665705 0 21263000 -0.0065665711 -0.0065665711 -2.3389259e-07 -1.1128927e-06 3.2370912e-07 8.7505809e-08 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21264900 -0.0065665815 -0.0065665815 -1.7812557e-07 -8.3420559e-07 2.4026399e-07 5.9564893e-08 -0.0065665815 0 21265000 -0.006566582 -0.006566582 -1.7581914e-07 -8.2254161e-07 2.3676737e-07 5.8316816e-08 -0.006566582 0 21265100 -0.0065665824 -0.0065665824 -1.735633e-07 -8.1112631e-07 2.3334538e-07 5.7091019e-08 -0.0065665824 0 21265200 -0.0065665829 -0.0065665829 -1.7135663e-07 -7.9995341e-07 2.2999617e-07 5.5887336e-08 -0.0065665829 0 21265300 -0.0065665834 -0.0065665834 -1.6919773e-07 -7.8901675e-07 2.2671798e-07 5.4705594e-08 -0.0065665834 0 21265400 -0.0065665838 -0.0065665838 -1.6708526e-07 -7.7831039e-07 2.2350904e-07 5.3545574e-08 -0.0065665838 0 21265500 -0.0065665843 -0.0065665843 -1.6501794e-07 -7.6782855e-07 2.2036766e-07 5.2407074e-08 -0.0065665843 0 21265600 -0.0065665847 -0.0065665847 -1.6299452e-07 -7.5756559e-07 2.1729216e-07 5.1289858e-08 -0.0065665847 0 21265700 -0.0065665852 -0.0065665852 -1.6101379e-07 -7.4751602e-07 2.1428096e-07 5.0193687e-08 -0.0065665852 0 21265800 -0.0065665856 -0.0065665856 -1.5907458e-07 -7.3767449e-07 2.1133245e-07 4.9118306e-08 -0.0065665856 0 21265900 -0.0065665861 -0.0065665861 -1.5717576e-07 -7.2803585e-07 2.0844513e-07 4.8063437e-08 -0.0065665861 0 21266000 -0.0065665865 -0.0065665865 -1.5531623e-07 -7.1859501e-07 2.0561748e-07 4.7028844e-08 -0.0065665865 0 21266100 -0.0065665869 -0.0065665869 -1.5349495e-07 -7.0934711e-07 2.0284805e-07 4.6014215e-08 -0.0065665869 0 21266153 -0.0065665872 -0.0065665872 -1.5254481e-07 -7.0452229e-07 2.0140338e-07 4.5484465e-08 -0.0065665872 0 Loop time of 44.0216 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656646113354 -0.00656658716059 -0.00656658716484 Force two-norm initial, final = 2.88503e-05 2.06296e-06 Force max component initial, final = 2.43211e-05 4.88553e-07 Final line search alpha, max atom move = 1 4.88553e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.642 | 39.642 | 39.642 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1083 | 1.1083 | 1.1083 | 0.0 | 2.52 Output | 0.003372 | 0.003372 | 0.003372 | 0.0 | 0.01 Modify | 0.09212 | 0.09212 | 0.09212 | 0.0 | 0.21 Other | | 3.175 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21266153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21266153 -0.0065686383 -0.0065686383 -0.0027451191 0.004721629 -0.0039560072 -0.009000979 -0.0065686383 0 21266200 -0.0065686459 -0.0065686459 -4.0423784e-06 0.00035211138 -0.00018980526 -0.00017443325 -0.0065686459 0 21266300 -0.00656865 -0.00656865 -9.8258473e-07 -2.2379408e-06 -2.0650878e-07 -5.0330459e-07 -0.00656865 0 21266400 -0.0065686539 -0.0065686539 -9.5262785e-07 -2.9719049e-06 5.1365739e-07 -3.9963608e-07 -0.0065686539 0 21266500 -0.0065686577 -0.0065686577 -9.2345543e-07 -2.9071584e-06 5.0694508e-07 -3.7015296e-07 -0.0065686577 0 21266600 -0.0065686613 -0.0065686613 -8.9551867e-07 -2.8420384e-06 4.9814018e-07 -3.4265775e-07 -0.0065686613 0 21266700 -0.0065686648 -0.0065686648 -8.6875736e-07 -2.7786536e-06 4.8940283e-07 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-2.2501721e-08 -0.0065687829 0 21275700 -0.0065687835 -0.0065687835 -1.6569014e-07 -5.7631731e-07 1.0211901e-07 -2.2872125e-08 -0.0065687835 0 21275800 -0.0065687841 -0.0065687841 -1.6390896e-07 -5.6919593e-07 1.0070395e-07 -2.3234912e-08 -0.0065687841 0 21275900 -0.0065687847 -0.0065687847 -1.6216326e-07 -5.6221772e-07 9.9317971e-08 -2.3590023e-08 -0.0065687847 0 21276000 -0.0065687853 -0.0065687853 -1.6045209e-07 -5.5537918e-07 9.7960349e-08 -2.3937452e-08 -0.0065687853 0 21276100 -0.0065687858 -0.0065687858 -1.5877454e-07 -5.4867687e-07 9.6630425e-08 -2.4277164e-08 -0.0065687858 0 21276153 -0.0065687861 -0.0065687861 -1.5789875e-07 -5.4517874e-07 9.5936571e-08 -2.445408e-08 -0.0065687861 0 Loop time of 43.9566 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656863831985 -0.00656878614226 -0.00656878614808 Force two-norm initial, final = 2.952e-05 2.41094e-06 Force max component initial, final = 2.37603e-05 5.57737e-07 Final line search alpha, max atom move = 1 5.57737e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.66 | 39.66 | 39.66 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1822 | 1.1822 | 1.1822 | 0.0 | 2.69 Output | 0.023688 | 0.023688 | 0.023688 | 0.0 | 0.05 Modify | 0.067433 | 0.067433 | 0.067433 | 0.0 | 0.15 Other | | 3.023 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21276153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21276153 -0.0065705527 -0.0065705527 -0.0023227877 0.0051286917 -0.0043544217 -0.007742633 -0.0065705527 0 21276200 -0.0065705597 -0.0065705597 -3.3479846e-06 0.00037077846 -0.00022717027 -0.00015365215 -0.0065705597 0 21276300 -0.0065705632 -0.0065705632 -7.599163e-07 -5.9933595e-07 -1.0936959e-06 -5.8671706e-07 -0.0065705632 0 21276400 -0.0065705666 -0.0065705666 -7.3771148e-07 -1.4410573e-06 -2.8363409e-07 -4.8844307e-07 -0.0065705666 0 21276500 -0.0065705699 -0.0065705699 -7.1605496e-07 -1.4110748e-06 -2.7365607e-07 -4.6343401e-07 -0.0065705699 0 21276600 -0.006570573 -0.006570573 -6.9532096e-07 -1.3796381e-06 -2.6631476e-07 -4.4000998e-07 -0.006570573 0 21276700 -0.0065705761 -0.0065705761 -6.7546421e-07 -1.3490766e-06 -2.5926923e-07 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-3.0636678e-07 -6.1616793e-08 -8.9639612e-08 -0.0065706921 0 21285700 -0.0065706928 -0.0065706928 -1.5111671e-07 -3.0287954e-07 -6.1035453e-08 -8.9435145e-08 -0.0065706928 0 21285800 -0.0065706935 -0.0065706935 -1.4971917e-07 -2.994607e-07 -6.0464929e-08 -8.9231888e-08 -0.0065706935 0 21285900 -0.0065706941 -0.0065706941 -1.4834772e-07 -2.9610858e-07 -5.9904939e-08 -8.9029652e-08 -0.0065706941 0 21286000 -0.0065706948 -0.0065706948 -1.4700168e-07 -2.9282155e-07 -5.9355223e-08 -8.8828273e-08 -0.0065706948 0 21286100 -0.0065706955 -0.0065706955 -1.4568039e-07 -2.8959803e-07 -5.8815514e-08 -8.8627613e-08 -0.0065706955 0 21286153 -0.0065706958 -0.0065706958 -1.4498991e-07 -2.8791479e-07 -5.853344e-08 -8.8521503e-08 -0.0065706958 0 Loop time of 43.9686 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657055273321 -0.00657069581661 -0.00657069582322 Force two-norm initial, final = 2.77363e-05 2.57024e-06 Force max component initial, final = 2.04346e-05 5.72333e-07 Final line search alpha, max atom move = 1 5.72333e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0072 | 1.0072 | 1.0072 | 0.0 | 2.29 Output | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.05 Modify | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.10 Other | | 3.126 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21286153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21286153 -0.0065720666 -0.0065720666 -0.0017997367 0.0045964727 -0.0047867567 -0.005208926 -0.0065720666 0 21286200 -0.0065720714 -0.0065720714 -2.4844343e-06 0.00034311156 -0.00025095761 -9.9607249e-05 -0.0065720714 0 21286300 -0.0065720736 -0.0065720736 -4.5466975e-07 7.1824612e-07 -1.6883086e-06 -3.9394681e-07 -0.0065720736 0 21286400 -0.0065720758 -0.0065720758 -4.4310616e-07 -1.315394e-07 -8.7278113e-07 -3.2499794e-07 -0.0065720758 0 21286500 -0.0065720778 -0.0065720778 -4.3179092e-07 -1.3056811e-07 -8.5180657e-07 -3.1299809e-07 -0.0065720778 0 21286600 -0.0065720799 -0.0065720799 -4.2094134e-07 -1.2741857e-07 -8.3362211e-07 -3.0178333e-07 -0.0065720799 0 21286700 -0.0065720818 -0.0065720818 -4.1053486e-07 -1.2439202e-07 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-1.2142059e-07 -3.9761901e-08 -2.0971512e-07 -1.1478475e-07 -0.0065721715 0 21295700 -0.0065721721 -0.0065721721 -1.2051712e-07 -3.9487306e-08 -2.0762156e-07 -1.1444251e-07 -0.0065721721 0 21295800 -0.0065721727 -0.0065721727 -1.1962876e-07 -3.9217098e-08 -2.0556725e-07 -1.1410194e-07 -0.0065721727 0 21295900 -0.0065721734 -0.0065721734 -1.1875512e-07 -3.8951159e-08 -2.0355126e-07 -1.1376295e-07 -0.0065721734 0 21296000 -0.006572174 -0.006572174 -1.1789582e-07 -3.8689393e-08 -2.0157262e-07 -1.1342546e-07 -0.006572174 0 21296100 -0.0065721746 -0.0065721746 -1.1705053e-07 -3.8431698e-08 -1.9963046e-07 -1.1308942e-07 -0.0065721746 0 21296153 -0.0065721749 -0.0065721749 -1.1660807e-07 -3.8296731e-08 -1.9861561e-07 -1.1291189e-07 -0.0065721749 0 Loop time of 44.1694 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657206660711 -0.00657217491069 -0.00657217491684 Force two-norm initial, final = 2.27627e-05 2.47905e-06 Force max component initial, final = 1.37453e-05 5.16054e-07 Final line search alpha, max atom move = 1 5.16054e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.762 | 39.762 | 39.762 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1577 | 1.1577 | 1.1577 | 0.0 | 2.62 Output | 0.0032439 | 0.0032439 | 0.0032439 | 0.0 | 0.01 Modify | 0.04721 | 0.04721 | 0.04721 | 0.0 | 0.11 Other | | 3.2 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21296153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21296153 -0.0065723907 -0.0065723907 -0.00023960791 0.0046838059 -0.00450775 -0.00089487967 -0.0065723907 0 21296200 -0.0065723937 -0.0065723937 -4.5991363e-07 0.0002998166 -0.00027825022 -2.2946116e-05 -0.0065723937 0 21296300 -0.0065723944 -0.0065723944 -1.5015246e-07 1.0487434e-06 -1.3553587e-06 -1.4384204e-07 -0.0065723944 0 21296400 -0.0065723952 -0.0065723952 -1.4847483e-07 2.3695126e-07 -5.6806129e-07 -1.1431445e-07 -0.0065723952 0 21296500 -0.0065723959 -0.0065723959 -1.467583e-07 2.3070747e-07 -5.5707179e-07 -1.1391057e-07 -0.0065723959 0 21296600 -0.0065723966 -0.0065723966 -1.4508726e-07 2.2677082e-07 -5.4844447e-07 -1.1358812e-07 -0.0065723966 0 21296700 -0.0065723973 -0.0065723973 -1.4346021e-07 2.2293575e-07 -5.4003463e-07 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-0.0065724462 -0.0065724462 -7.7264519e-08 7.7094949e-08 -2.1517012e-07 -9.3718382e-08 -0.0065724462 0 21305800 -0.0065724467 -0.0065724467 -7.6919869e-08 7.6504889e-08 -2.1377699e-07 -9.3487503e-08 -0.0065724467 0 21305900 -0.0065724471 -0.0065724471 -7.6578958e-08 7.5924026e-08 -2.1240397e-07 -9.3256925e-08 -0.0065724471 0 21306000 -0.0065724476 -0.0065724476 -7.62417e-08 7.5352191e-08 -2.1105063e-07 -9.3026661e-08 -0.0065724476 0 21306100 -0.006572448 -0.006572448 -7.5908033e-08 7.4789171e-08 -2.0971653e-07 -9.2796734e-08 -0.006572448 0 21306153 -0.0065724482 -0.0065724482 -7.5732624e-08 7.4494284e-08 -2.0901714e-07 -9.2675016e-08 -0.0065724482 0 Loop time of 44.135 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657239074196 -0.0065724482112 -0.00657244821553 Force two-norm initial, final = 1.75239e-05 2.08233e-06 Force max component initial, final = 1.23581e-05 3.92155e-07 Final line search alpha, max atom move = 1 3.92155e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.592 | 39.592 | 39.592 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.082 | 1.082 | 1.082 | 0.0 | 2.45 Output | 0.0033669 | 0.0033669 | 0.0033669 | 0.0 | 0.01 Modify | 0.092181 | 0.092181 | 0.092181 | 0.0 | 0.21 Other | | 3.365 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21306153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21306153 -0.0065712901 -0.0065712901 0.0015586135 0.0041452933 -0.0041444649 0.0046750123 -0.0065712901 0 21306200 -0.0065712935 -0.0065712935 1.7183696e-06 0.00021545363 -0.00029286739 8.2568866e-05 -0.0065712935 0 21306300 -0.0065712944 -0.0065712944 8.1483633e-10 -1.4511126e-07 6.247484e-07 -4.7719263e-07 -0.0065712944 0 21306400 -0.0065712953 -0.0065712953 1.7660622e-09 -7.9756505e-07 1.2787021e-06 -4.7583886e-07 -0.0065712953 0 21306500 -0.0065712961 -0.0065712961 2.5330494e-09 -7.741357e-07 1.2405477e-06 -4.5881282e-07 -0.0065712961 0 21306600 -0.0065712969 -0.0065712969 3.1572876e-09 -7.4965507e-07 1.2017854e-06 -4.4265848e-07 -0.0065712969 0 21306700 -0.0065712977 -0.0065712977 3.6510516e-09 -7.2597763e-07 1.164206e-06 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-2.8638647e-08 -2.8958435e-08 1.8888288e-08 -7.5845793e-08 -0.0065713293 0 21315800 -0.0065713295 -0.0065713295 -2.8777004e-08 -2.7386544e-08 1.6253606e-08 -7.5198075e-08 -0.0065713295 0 21315900 -0.0065713298 -0.0065713298 -2.8910771e-08 -2.5856476e-08 1.3689896e-08 -7.4565733e-08 -0.0065713298 0 21316000 -0.00657133 -0.00657133 -2.9040042e-08 -2.436704e-08 1.1195188e-08 -7.3948275e-08 -0.00657133 0 21316100 -0.0065713302 -0.0065713302 -2.9164946e-08 -2.2917106e-08 8.767518e-09 -7.3345249e-08 -0.0065713302 0 21316153 -0.0065713303 -0.0065713303 -2.9229409e-08 -2.2164278e-08 7.5073987e-09 -7.3031347e-08 -0.0065713303 0 Loop time of 44.175 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657129013376 -0.00657133034532 -0.00657133034766 Force two-norm initial, final = 2.00229e-05 1.53195e-06 Force max component initial, final = 1.23346e-05 2.83635e-07 Final line search alpha, max atom move = 1 2.83635e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2116 | 1.2116 | 1.2116 | 0.0 | 2.74 Output | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 0.01 Modify | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.10 Other | | 3.355 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21316153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21316153 -0.0065686448 -0.0065686448 0.003541611 0.003212726 -0.0035223868 0.010934494 -0.0065686448 0 21316200 -0.006568653 -0.006568653 4.0423299e-06 0.00010089278 -0.00028961648 0.00020085068 -0.006568653 0 21316300 -0.0065686573 -0.0065686573 -2.7172562e-08 -2.3296086e-06 4.4484103e-06 -2.2003193e-06 -0.0065686573 0 21316400 -0.0065686613 -0.0065686613 -1.3378411e-08 -2.7223374e-06 4.8585858e-06 -2.1763837e-06 -0.0065686613 0 21316500 -0.0065686651 -0.0065686651 -8.5849391e-10 -2.6388721e-06 4.7196902e-06 -2.0833936e-06 -0.0065686651 0 21316600 -0.0065686688 -0.0065686688 1.0505078e-08 -2.5571321e-06 4.5839367e-06 -1.9952894e-06 -0.0065686688 0 21316700 -0.0065686722 -0.0065686722 2.080032e-08 -2.4783767e-06 4.4525384e-06 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-0.0065687114 0 21318600 -0.0065687127 -0.0065687127 9.3631051e-08 -1.4125887e-06 2.6129145e-06 -9.1943271e-07 -0.0065687127 0 21318700 -0.006568714 -0.006568714 9.3836007e-08 -1.3735612e-06 2.5432803e-06 -8.8821113e-07 -0.006568714 0 21318800 -0.0065687152 -0.0065687152 9.3862505e-08 -1.3358082e-06 2.475762e-06 -8.5836629e-07 -0.0065687152 0 21318900 -0.0065687164 -0.0065687164 9.3726957e-08 -1.2992821e-06 2.4102896e-06 -8.2982659e-07 -0.0065687164 0 21319000 -0.0065687175 -0.0065687175 9.3444523e-08 -1.2639375e-06 2.3467956e-06 -8.0252457e-07 -0.0065687175 0 21319100 -0.0065687186 -0.0065687186 9.3029205e-08 -1.2297306e-06 2.2852149e-06 -7.763967e-07 -0.0065687186 0 21319200 -0.0065687196 -0.0065687196 9.2493957e-08 -1.1966198e-06 2.2254847e-06 -7.513831e-07 -0.0065687196 0 21319300 -0.0065687206 -0.0065687206 9.1850727e-08 -1.1645649e-06 2.1675444e-06 -7.2742731e-07 -0.0065687206 0 21319400 -0.0065687216 -0.0065687216 9.1110542e-08 -1.1335275e-06 2.1113352e-06 -7.044761e-07 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-0.0065687288 0 21320400 -0.0065687295 -0.0065687295 8.026267e-08 -8.7171147e-07 1.6329463e-06 -5.2044681e-07 -0.0065687295 0 21320500 -0.0065687301 -0.0065687301 7.8978092e-08 -8.4973621e-07 1.5924489e-06 -5.0577845e-07 -0.0065687301 0 21320600 -0.0065687307 -0.0065687307 7.7677061e-08 -8.2842225e-07 1.5531195e-06 -4.9166611e-07 -0.0065687307 0 21320700 -0.0065687313 -0.0065687313 7.6363234e-08 -8.0774697e-07 1.514921e-06 -4.7808428e-07 -0.0065687313 0 21320800 -0.0065687319 -0.0065687319 7.503998e-08 -7.8768857e-07 1.4778173e-06 -4.6500878e-07 -0.0065687319 0 21320900 -0.0065687325 -0.0065687325 7.3710351e-08 -7.6822606e-07 1.4417738e-06 -4.524167e-07 -0.0065687325 0 21321000 -0.006568733 -0.006568733 7.2377121e-08 -7.4933933e-07 1.406757e-06 -4.4028635e-07 -0.006568733 0 21321100 -0.0065687336 -0.0065687336 7.104283e-08 -7.3100894e-07 1.3727346e-06 -4.2859716e-07 -0.0065687336 0 21321200 -0.0065687341 -0.0065687341 6.9709763e-08 -7.1321623e-07 1.3396751e-06 -4.1732961e-07 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-0.0065687482 0 21325800 -0.0065687484 -0.0065687484 2.3713429e-08 -2.5986894e-07 4.861585e-07 -1.5514927e-07 -0.0065687484 0 21325900 -0.0065687486 -0.0065687486 2.3084881e-08 -2.5484869e-07 4.76594e-07 -1.5249067e-07 -0.0065687486 0 21326000 -0.0065687488 -0.0065687488 2.2469218e-08 -2.4994854e-07 4.6725619e-07 -1.4989999e-07 -0.0065687488 0 21326100 -0.006568749 -0.006568749 2.1866178e-08 -2.4516509e-07 4.5813873e-07 -1.4737511e-07 -0.006568749 0 21326153 -0.0065687491 -0.0065687491 2.1551607e-08 -2.4267606e-07 4.5339375e-07 -1.4606287e-07 -0.0065687491 0 Loop time of 44.1783 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656864476838 -0.00656874912515 -0.00656874912708 Force two-norm initial, final = 3.21941e-05 1.38969e-06 Force max component initial, final = 2.88524e-05 2.14124e-07 Final line search alpha, max atom move = 1 2.14124e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.495 | 39.495 | 39.495 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1918 | 1.1918 | 1.1918 | 0.0 | 2.70 Output | 0.0033135 | 0.0033135 | 0.0033135 | 0.0 | 0.01 Modify | 0.026899 | 0.026899 | 0.026899 | 0.0 | 0.06 Other | | 3.461 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21326153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21326153 -0.0065646458 -0.0065646458 0.0053931759 0.0019974879 -0.0027434391 0.016925479 -0.0065646458 0 21326200 -0.0065646634 -0.0065646634 6.3422437e-06 -2.38102e-05 -0.00026885392 0.00031169085 -0.0065646634 0 21326300 -0.0065646742 -0.0065646742 -1.0119865e-07 -4.027334e-06 9.3764245e-06 -5.6526865e-06 -0.0065646742 0 21326400 -0.0065646844 -0.0065646844 -6.5394277e-08 -4.1344329e-06 9.4674632e-06 -5.5292132e-06 -0.0065646844 0 21326500 -0.006564694 -0.006564694 -3.2731836e-08 -3.9976653e-06 9.1873023e-06 -5.2878325e-06 -0.006564694 0 21326600 -0.0065647031 -0.0065647031 -3.095183e-09 -3.8657551e-06 8.9160089e-06 -5.0595393e-06 -0.0065647031 0 21326700 -0.0065647117 -0.0065647117 2.3754119e-08 -3.739242e-06 8.6540522e-06 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-0.0065648977 -0.0065648977 9.3415007e-08 -4.9587351e-07 1.2502597e-06 -4.7414118e-07 -0.0065648977 0 21335000 -0.0065648982 -0.0065648982 9.1883318e-08 -4.8709021e-07 1.2282975e-06 -4.6555731e-07 -0.0065648982 0 21335100 -0.0065648987 -0.0065648987 9.0382947e-08 -4.7852443e-07 1.2068713e-06 -4.5719799e-07 -0.0065648987 0 21335200 -0.0065648992 -0.0065648992 8.8913346e-08 -4.7016966e-07 1.1859654e-06 -4.4905576e-07 -0.0065648992 0 21335300 -0.0065648997 -0.0065648997 8.7473943e-08 -4.6201955e-07 1.1655648e-06 -4.4112344e-07 -0.0065648997 0 21335400 -0.0065649002 -0.0065649002 8.6064171e-08 -4.5406803e-07 1.1456547e-06 -4.3339415e-07 -0.0065649002 0 21335500 -0.0065649007 -0.0065649007 8.4683468e-08 -4.463092e-07 1.1262208e-06 -4.2586125e-07 -0.0065649007 0 21335600 -0.0065649012 -0.0065649012 8.3331273e-08 -4.3873734e-07 1.1072495e-06 -4.1851839e-07 -0.0065649012 0 21335700 -0.0065649017 -0.0065649017 8.2006999e-08 -4.3134698e-07 1.0887275e-06 -4.1135947e-07 -0.0065649017 0 21335800 -0.0065649021 -0.0065649021 8.0710108e-08 -4.2413279e-07 1.0706417e-06 -4.0437859e-07 -0.0065649021 0 21335900 -0.0065649026 -0.0065649026 7.9440027e-08 -4.1708962e-07 1.0529798e-06 -3.9757011e-07 -0.0065649026 0 21336000 -0.006564903 -0.006564903 7.8196209e-08 -4.102125e-07 1.0357297e-06 -3.9092858e-07 -0.006564903 0 21336100 -0.0065649035 -0.0065649035 7.6978107e-08 -4.0349663e-07 1.0188797e-06 -3.8444877e-07 -0.0065649035 0 21336153 -0.0065649037 -0.0065649037 7.6342748e-08 -4.0000099e-07 1.0101076e-06 -3.8107833e-07 -0.0065649037 0 Loop time of 43.8894 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656464583962 -0.00656490371137 -0.0065649037157 Force two-norm initial, final = 4.6813e-05 2.08245e-06 Force max component initial, final = 4.467e-05 5.02601e-07 Final line search alpha, max atom move = 1 5.02601e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0969 | 1.0969 | 1.0969 | 0.0 | 2.50 Output | 0.019593 | 0.019593 | 0.019593 | 0.0 | 0.04 Modify | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.16 Other | | 3.126 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21336153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21336153 -0.0065597345 -0.0065597345 0.0068226877 0.00069805471 -0.0019443988 0.021714407 -0.0065597345 0 21336200 -0.0065597629 -0.0065597629 8.4612917e-06 -0.00013517085 -0.00023599535 0.00039655007 -0.0065597629 0 21336300 -0.0065597812 -0.0065597812 -2.004935e-08 -3.8849574e-06 1.4022997e-05 -1.0198188e-05 -0.0065597812 0 21336400 -0.0065597986 -0.0065597986 3.4278948e-08 -3.7739726e-06 1.3791007e-05 -9.914198e-06 -0.0065597986 0 21336500 -0.0065598149 -0.0065598149 8.3550804e-08 -3.6362747e-06 1.3366679e-05 -9.479752e-06 -0.0065598149 0 21336600 -0.0065598304 -0.0065598304 1.278021e-07 -3.5047763e-06 1.2957626e-05 -9.0694434e-06 -0.0065598304 0 21336700 -0.0065598451 -0.0065598451 1.6745307e-07 -3.3793871e-06 1.2563539e-05 -8.6817931e-06 -0.0065598451 0 21336800 -0.006559859 -0.006559859 2.028904e-07 -3.2597693e-06 1.2183804e-05 -8.3153639e-06 -0.006559859 0 21336900 -0.0065598721 -0.0065598721 2.3446985e-07 -3.1456056e-06 1.1817833e-05 -7.9688183e-06 -0.0065598721 0 21337000 -0.0065598846 -0.0065598846 2.6251876e-07 -3.0365988e-06 1.1465066e-05 -7.640911e-06 -0.0065598846 0 21337100 -0.0065598965 -0.0065598965 2.8733826e-07 -2.9324702e-06 1.1124967e-05 -7.3304822e-06 -0.0065598965 0 21337200 -0.0065599077 -0.0065599077 3.0920539e-07 -2.8329587e-06 1.0797026e-05 -7.0364513e-06 -0.0065599077 0 21337300 -0.0065599184 -0.0065599184 3.2837496e-07 -2.7378189e-06 1.0480755e-05 -6.7578111e-06 -0.0065599184 0 21337400 -0.0065599286 -0.0065599286 3.4508137e-07 -2.6468207e-06 1.0175687e-05 -6.4936227e-06 -0.0065599286 0 21337500 -0.0065599382 -0.0065599382 3.5954016e-07 -2.5597478e-06 9.8813785e-06 -6.2430102e-06 -0.0065599382 0 21337600 -0.0065599474 -0.0065599474 3.7194955e-07 -2.4763972e-06 9.5974024e-06 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-0.0065601651 0 21344000 -0.0065601664 -0.0065601664 1.8604775e-07 -5.1250445e-07 2.1623432e-06 -1.0916955e-06 -0.0065601664 0 21344100 -0.0065601677 -0.0065601677 1.8291908e-07 -5.0332517e-07 2.1240889e-06 -1.0720065e-06 -0.0065601677 0 21344200 -0.006560169 -0.006560169 1.798588e-07 -4.9438762e-07 2.0868192e-06 -1.0528551e-06 -0.006560169 0 21344300 -0.0065601703 -0.0065601703 1.7686572e-07 -4.8568391e-07 2.0505037e-06 -1.0342226e-06 -0.0065601703 0 21344400 -0.0065601715 -0.0065601715 1.7393858e-07 -4.7720648e-07 2.0151128e-06 -1.0160906e-06 -0.0065601715 0 21344500 -0.0065601728 -0.0065601728 1.7107611e-07 -4.6894804e-07 1.980618e-06 -9.9844166e-07 -0.0065601728 0 21344600 -0.006560174 -0.006560174 1.6827708e-07 -4.6090156e-07 1.946992e-06 -9.8125918e-07 -0.006560174 0 21344700 -0.0065601752 -0.0065601752 1.655402e-07 -4.5306029e-07 1.914208e-06 -9.6452713e-07 -0.0065601752 0 21344800 -0.0065601763 -0.0065601763 1.6286421e-07 -4.4541771e-07 1.8822405e-06 -9.4823019e-07 -0.0065601763 0 21344900 -0.0065601775 -0.0065601775 1.6024786e-07 -4.3796755e-07 1.8510647e-06 -9.323536e-07 -0.0065601775 0 21345000 -0.0065601786 -0.0065601786 1.5768987e-07 -4.3070378e-07 1.8206567e-06 -9.1688329e-07 -0.0065601786 0 21345100 -0.0065601797 -0.0065601797 1.55189e-07 -4.2362056e-07 1.7909933e-06 -9.018057e-07 -0.0065601797 0 21345200 -0.0065601808 -0.0065601808 1.52744e-07 -4.1671228e-07 1.7620521e-06 -8.8710785e-07 -0.0065601808 0 21345300 -0.0065601819 -0.0065601819 1.5035364e-07 -4.0997354e-07 1.7338117e-06 -8.7277725e-07 -0.0065601819 0 21345400 -0.006560183 -0.006560183 1.480167e-07 -4.033991e-07 1.7062511e-06 -8.5880191e-07 -0.006560183 0 21345500 -0.006560184 -0.006560184 1.4573197e-07 -3.9698396e-07 1.6793502e-06 -8.4517033e-07 -0.006560184 0 21345600 -0.006560185 -0.006560185 1.4349825e-07 -3.9072324e-07 1.6530895e-06 -8.3187145e-07 -0.006560185 0 21345700 -0.006560186 -0.006560186 1.4131438e-07 -3.8461229e-07 1.6274501e-06 -8.1889464e-07 -0.006560186 0 21345800 -0.006560187 -0.006560187 1.3917919e-07 -3.7864656e-07 1.6024138e-06 -8.0622968e-07 -0.006560187 0 21345900 -0.006560188 -0.006560188 1.3709154e-07 -3.7282171e-07 1.5779631e-06 -7.9386672e-07 -0.006560188 0 21346000 -0.006560189 -0.006560189 1.3505031e-07 -3.6713352e-07 1.5540808e-06 -7.8179632e-07 -0.006560189 0 21346100 -0.00656019 -0.00656019 1.330544e-07 -3.6157794e-07 1.5307505e-06 -7.7000939e-07 -0.00656019 0 21346153 -0.0065601905 -0.0065601905 1.3201457e-07 -3.586859e-07 1.5186038e-06 -7.6387423e-07 -0.0065601905 0 Loop time of 44.0737 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655973446211 -0.00656019045147 -0.0065601904609 Force two-norm initial, final = 5.92806e-05 3.07113e-06 Force max component initial, final = 5.73278e-05 7.89676e-07 Final line search alpha, max atom move = 1 7.89676e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.047 | 40.047 | 40.047 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1705 | 1.1705 | 1.1705 | 0.0 | 2.66 Output | 0.0033801 | 0.0033801 | 0.0033801 | 0.0 | 0.01 Modify | 0.010653 | 0.010653 | 0.010653 | 0.0 | 0.02 Other | | 2.842 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21346153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346153 -0.0065545477 -0.0065545477 0.0074994389 -0.00064078498 -0.0015199166 0.024659018 -0.0065545477 0 21346200 -0.0065545847 -0.0065545847 1.0027072e-05 -0.00021475667 -0.00020336533 0.00044820321 -0.0065545847 0 21346300 -0.0065546089 -0.0065546089 3.2179582e-07 -1.6936419e-06 1.7157658e-05 -1.4498629e-05 -0.0065546089 0 21346400 -0.0065546317 -0.0065546317 3.7921373e-07 -1.4911411e-06 1.6680281e-05 -1.4051499e-05 -0.0065546317 0 21346500 -0.0065546533 -0.0065546533 4.3056724e-07 -1.4204114e-06 1.6152426e-05 -1.3440313e-05 -0.0065546533 0 21346600 -0.0065546738 -0.0065546738 4.7575674e-07 -1.3540975e-06 1.5644881e-05 -1.2863513e-05 -0.0065546738 0 21346700 -0.0065546931 -0.0065546931 5.1533498e-07 -1.2917684e-06 1.5156718e-05 -1.2318944e-05 -0.0065546931 0 21346800 -0.0065547115 -0.0065547115 5.4980863e-07 -1.2331508e-06 1.4687096e-05 -1.1804519e-05 -0.0065547115 0 21346900 -0.0065547289 -0.0065547289 5.7964174e-07 -1.1779917e-06 1.4235216e-05 -1.1318299e-05 -0.0065547289 0 21347000 -0.0065547454 -0.0065547454 6.0525932e-07 -1.1260573e-06 1.3800318e-05 -1.0858483e-05 -0.0065547454 0 21347100 -0.0065547611 -0.0065547611 6.2705053e-07 -1.0771307e-06 1.338168e-05 -1.0423398e-05 -0.0065547611 0 21347200 -0.006554776 -0.006554776 6.4537172e-07 -1.0310109e-06 1.2978612e-05 -1.0011486e-05 -0.006554776 0 21347300 -0.0065547902 -0.0065547902 6.6054908e-07 -9.8751179e-07 1.2590458e-05 -9.6212994e-06 -0.0065547902 0 21347400 -0.0065548038 -0.0065548038 6.728812e-07 -9.4646049e-07 1.2216595e-05 -9.251491e-06 -0.0065548038 0 21347500 -0.0065548167 -0.0065548167 6.8264133e-07 -9.0769677e-07 1.1856426e-05 -8.9008056e-06 -0.0065548167 0 21347600 -0.006554829 -0.006554829 6.9007945e-07 -8.7107187e-07 1.1509385e-05 -8.5680744e-06 -0.006554829 0 21347700 -0.0065548407 -0.0065548407 6.9542423e-07 -8.3644767e-07 1.1174929e-05 -8.2522083e-06 -0.0065548407 0 21347800 -0.0065548519 -0.0065548519 6.9888479e-07 -8.0369586e-07 1.0852542e-05 -7.9521917e-06 -0.0065548519 0 21347900 -0.0065548627 -0.0065548627 7.0065229e-07 -7.7269718e-07 1.0541732e-05 -7.6670779e-06 -0.0065548627 0 21348000 -0.0065548729 -0.0065548729 7.0090141e-07 -7.4334081e-07 1.0242028e-05 -7.395983e-06 -0.0065548729 0 21348100 -0.0065548828 -0.0065548828 6.9979175e-07 -7.1552366e-07 9.9529814e-06 -7.1380825e-06 -0.0065548828 0 21348200 -0.0065548922 -0.0065548922 6.9746906e-07 -6.8914981e-07 9.6741629e-06 -6.892606e-06 -0.0065548922 0 21348300 -0.0065549012 -0.0065549012 6.9406635e-07 -6.6412999e-07 9.405163e-06 -6.658834e-06 -0.0065549012 0 21348400 -0.0065549099 -0.0065549099 6.8970498e-07 -6.4038108e-07 9.1455901e-06 -6.436094e-06 -0.0065549099 0 21348500 -0.0065549182 -0.0065549182 6.8449562e-07 -6.1782568e-07 8.8950698e-06 -6.2237573e-06 -0.0065549182 0 21348600 -0.0065549263 -0.0065549263 6.7853916e-07 -5.9639159e-07 8.6532446e-06 -6.0212355e-06 -0.0065549263 0 21348700 -0.006554934 -0.006554934 6.7192744e-07 -5.7601157e-07 8.4197721e-06 -5.8279782e-06 -0.006554934 0 21348800 -0.0065549414 -0.0065549414 6.6474411e-07 -5.5662286e-07 8.1943253e-06 -5.6434701e-06 -0.0065549414 0 21348900 -0.0065549485 -0.0065549485 6.5706519e-07 -5.3816695e-07 7.9765909e-06 -5.4672284e-06 -0.0065549485 0 21349000 -0.0065549555 -0.0065549555 6.4895983e-07 -5.2058919e-07 7.7662695e-06 -5.2988008e-06 -0.0065549555 0 21349100 -0.0065549621 -0.0065549621 6.4049078e-07 -5.0383856e-07 7.5630742e-06 -5.1377632e-06 -0.0065549621 0 21349200 -0.0065549685 -0.0065549685 6.3171501e-07 -4.8786739e-07 7.3667304e-06 -4.983718e-06 -0.0065549685 0 21349300 -0.0065549748 -0.0065549748 6.226841e-07 -4.7263114e-07 7.1769755e-06 -4.8362921e-06 -0.0065549748 0 21349400 -0.0065549808 -0.0065549808 6.1344481e-07 -4.5808815e-07 6.9935576e-06 -4.695135e-06 -0.0065549808 0 21349500 -0.0065549866 -0.0065549866 6.0403935e-07 -4.4419946e-07 6.8162356e-06 -4.5599181e-06 -0.0065549866 0 21349600 -0.0065549922 -0.0065549922 5.9450591e-07 -4.309286e-07 6.6447784e-06 -4.4303321e-06 -0.0065549922 0 21349700 -0.0065549977 -0.0065549977 5.8487884e-07 -4.1824146e-07 6.4789647e-06 -4.3060867e-06 -0.0065549977 0 21349800 -0.0065550029 -0.0065550029 5.7518913e-07 -4.0610607e-07 6.3185822e-06 -4.1869087e-06 -0.0065550029 0 21349900 -0.0065550081 -0.0065550081 5.6546461e-07 -3.9449244e-07 6.1634275e-06 -4.0725412e-06 -0.0065550081 0 21350000 -0.006555013 -0.006555013 5.5573023e-07 -3.8337252e-07 6.0133056e-06 -3.9627424e-06 -0.006555013 0 21350100 -0.0065550179 -0.0065550179 5.4600831e-07 -3.7271997e-07 5.8680295e-06 -3.8572847e-06 -0.0065550179 0 21350200 -0.0065550226 -0.0065550226 5.363188e-07 -3.6251007e-07 5.7274198e-06 -3.7559534e-06 -0.0065550226 0 21350300 -0.0065550272 -0.0065550272 5.2667943e-07 -3.5271963e-07 5.5913045e-06 -3.6585466e-06 -0.0065550272 0 21350391 -0.0065550312 -0.0065550312 5.1805993e-07 -3.4424883e-07 5.4725067e-06 -3.5740781e-06 -0.0065550312 0 Loop time of 18.7184 on 1 procs for 4238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655454774805 -0.00655503115524 -0.00655503115524 Force two-norm initial, final = 6.72499e-05 6.62962e-06 Force max component initial, final = 6.51294e-05 1.79332e-06 Final line search alpha, max atom move = 0.5 8.96658e-07 Iterations, force evaluations = 4238 4239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41858 | 0.41858 | 0.41858 | 0.0 | 2.24 Output | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Modify | 0.0044832 | 0.0044832 | 0.0044832 | 0.0 | 0.02 Other | | 1.281 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21350391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21350391 -0.0065488875 -0.0065488875 0.008233185 -0.0014607891 -0.00075428911 0.026914633 -0.0065488875 0 21350400 -0.0065489148 -0.0065489148 0.0022478984 -0.0026542643 -0.002112472 0.011510431 -0.0065489148 0 21350500 -0.0065489633 -0.0065489633 1.9078538e-07 -1.262352e-06 2.3076056e-05 -2.1241348e-05 -0.0065489633 0 21350600 -0.006549003 -0.006549003 2.804191e-07 2.0533265e-06 2.2854013e-05 -2.4066082e-05 -0.006549003 0 21350700 -0.0065490405 -0.0065490405 3.7599861e-07 2.0218077e-06 2.2087345e-05 -2.2981157e-05 -0.0065490405 0 21350800 -0.0065490759 -0.0065490759 4.6040861e-07 1.9846487e-06 2.1355308e-05 -2.1958731e-05 -0.0065490759 0 21350900 -0.0065491095 -0.0065491095 5.3467975e-07 1.9469004e-06 2.0653337e-05 -2.0996198e-05 -0.0065491095 0 21351000 -0.0065491413 -0.0065491413 5.9976018e-07 1.9087527e-06 1.9979997e-05 -2.0089469e-05 -0.0065491413 0 21351100 -0.0065491715 -0.0065491715 6.5651401e-07 1.8703638e-06 1.9333939e-05 -1.9234761e-05 -0.0065491715 0 21351200 -0.0065492001 -0.0065492001 7.057287e-07 1.8318735e-06 1.8713889e-05 -1.8428576e-05 -0.0065492001 0 21351300 -0.0065492273 -0.0065492273 7.4812186e-07 1.7934046e-06 1.8118641e-05 -1.766768e-05 -0.0065492273 0 21351400 -0.0065492531 -0.0065492531 7.8434744e-07 1.7550652e-06 1.7547052e-05 -1.6949075e-05 -0.0065492531 0 21351500 -0.0065492777 -0.0065492777 8.1500129e-07 1.7169499e-06 1.699804e-05 -1.6269986e-05 -0.0065492777 0 21351600 -0.0065493012 -0.0065493012 8.4062634e-07 1.6791411e-06 1.6470579e-05 -1.5627841e-05 -0.0065493012 0 21351700 -0.0065493235 -0.0065493235 8.6171717e-07 1.6417102e-06 1.5963697e-05 -1.5020255e-05 -0.0065493235 0 21351800 -0.0065493449 -0.0065493449 8.7872433e-07 1.6047191e-06 1.5476471e-05 -1.4445017e-05 -0.0065493449 0 21351900 -0.0065493652 -0.0065493652 8.9205811e-07 1.5682206e-06 1.5008025e-05 -1.3900072e-05 -0.0065493652 0 21352000 -0.0065493847 -0.0065493847 9.0209212e-07 1.5322598e-06 1.4557529e-05 -1.3383512e-05 -0.0065493847 0 21352100 -0.0065494033 -0.0065494033 9.0916645e-07 1.4968747e-06 1.4124191e-05 -1.2893567e-05 -0.0065494033 0 21352200 -0.0065494212 -0.0065494212 9.1359065e-07 1.462097e-06 1.3707262e-05 -1.2428588e-05 -0.0065494212 0 21352300 -0.0065494383 -0.0065494383 9.1564633e-07 1.4279526e-06 1.3306029e-05 -1.1987042e-05 -0.0065494383 0 21352400 -0.0065494547 -0.0065494547 9.1558963e-07 1.3944626e-06 1.2919811e-05 -1.1567505e-05 -0.0065494547 0 21352500 -0.0065494705 -0.0065494705 9.1365346e-07 1.3616434e-06 1.2547965e-05 -1.1168648e-05 -0.0065494705 0 21352600 -0.0065494856 -0.0065494856 9.1004945e-07 1.3295075e-06 1.2189875e-05 -1.0789235e-05 -0.0065494856 0 21352700 -0.0065495002 -0.0065495002 9.0496987e-07 1.2980638e-06 1.1844958e-05 -1.0428112e-05 -0.0065495002 0 21352800 -0.0065495142 -0.0065495142 8.9858931e-07 1.2673181e-06 1.1512655e-05 -1.0084205e-05 -0.0065495142 0 21352900 -0.0065495277 -0.0065495277 8.9106618e-07 1.2372733e-06 1.1192437e-05 -9.7565117e-06 -0.0065495277 0 21353000 -0.0065495407 -0.0065495407 8.8254416e-07 1.2079299e-06 1.0883798e-05 -9.4440951e-06 -0.0065495407 0 21353100 -0.0065495532 -0.0065495532 8.7315347e-07 1.1792863e-06 1.0586255e-05 -9.1460814e-06 -0.0065495532 0 21353200 -0.0065495654 -0.0065495654 8.6301204e-07 1.1513388e-06 1.0299351e-05 -8.8616537e-06 -0.0065495654 0 21353300 -0.0065495771 -0.0065495771 8.522266e-07 1.1240823e-06 1.0022646e-05 -8.5900485e-06 -0.0065495771 0 21353400 -0.0065495884 -0.0065495884 8.4089363e-07 1.09751e-06 9.7557224e-06 -8.3305515e-06 -0.0065495884 0 21353500 -0.0065495994 -0.0065495994 8.2910033e-07 1.071614e-06 9.4981814e-06 -8.0824944e-06 -0.0065495994 0 21353600 -0.00654961 -0.00654961 8.1692534e-07 1.0463854e-06 9.2496422e-06 -7.8452515e-06 -0.00654961 0 21353700 -0.0065496202 -0.0065496202 8.0443955e-07 1.0218141e-06 9.0097412e-06 -7.6182367e-06 -0.0065496202 0 21353800 -0.0065496302 -0.0065496302 7.9170678e-07 9.9788962e-07 8.7781314e-06 -7.4009007e-06 -0.0065496302 0 21353900 -0.0065496399 -0.0065496399 7.7878441e-07 9.7460047e-07 8.5544811e-06 -7.1927283e-06 -0.0065496399 0 21354000 -0.0065496493 -0.0065496493 7.6572392e-07 9.5193481e-07 8.3384734e-06 -6.9932364e-06 -0.0065496493 0 21354100 -0.0065496584 -0.0065496584 7.5257145e-07 9.2988032e-07 8.1298055e-06 -6.8019715e-06 -0.0065496584 0 21354200 -0.0065496672 -0.0065496672 7.3936825e-07 9.0842433e-07 7.9281881e-06 -6.6185076e-06 -0.0065496672 0 21354300 -0.0065496758 -0.0065496758 7.2615116e-07 8.8755394e-07 7.7333442e-06 -6.4424447e-06 -0.0065496758 0 21354400 -0.0065496842 -0.0065496842 7.1295294e-07 8.6725602e-07 7.5450094e-06 -6.2734066e-06 -0.0065496842 0 21354500 -0.0065496924 -0.0065496924 6.9980272e-07 8.4751734e-07 7.3629304e-06 -6.1110396e-06 -0.0065496924 0 21354600 -0.0065497003 -0.0065497003 6.8672625e-07 8.2832457e-07 7.1868651e-06 -5.9550109e-06 -0.0065497003 0 21354700 -0.0065497081 -0.0065497081 6.7374627e-07 8.0966437e-07 7.0165816e-06 -5.8050072e-06 -0.0065497081 0 21354800 -0.0065497156 -0.0065497156 6.6088276e-07 7.9152344e-07 6.8518582e-06 -5.6607334e-06 -0.0065497156 0 21354900 -0.006549723 -0.006549723 6.4815318e-07 7.7388851e-07 6.6924825e-06 -5.5219115e-06 -0.006549723 0 21355000 -0.0065497302 -0.0065497302 6.3557276e-07 7.5674642e-07 6.5382511e-06 -5.3882793e-06 -0.0065497302 0 21355100 -0.0065497372 -0.0065497372 6.2315465e-07 7.4008414e-07 6.3889694e-06 -5.2595896e-06 -0.0065497372 0 21355200 -0.0065497441 -0.0065497441 6.1091014e-07 7.2388878e-07 6.2444507e-06 -5.1356091e-06 -0.0065497441 0 21355300 -0.0065497508 -0.0065497508 5.9884883e-07 7.0814759e-07 6.1045164e-06 -5.0161175e-06 -0.0065497508 0 21355400 -0.0065497573 -0.0065497573 5.8697883e-07 6.9284808e-07 5.9689953e-06 -4.9009069e-06 -0.0065497573 0 21355500 -0.0065497638 -0.0065497638 5.7530685e-07 6.7797791e-07 5.8377232e-06 -4.7897806e-06 -0.0065497638 0 21355600 -0.00654977 -0.00654977 5.6383837e-07 6.6352496e-07 5.7105428e-06 -4.6825527e-06 -0.00654977 0 21355700 -0.0065497762 -0.0065497762 5.5257774e-07 6.4947736e-07 5.5873033e-06 -4.5790475e-06 -0.0065497762 0 21355800 -0.0065497822 -0.0065497822 5.4152834e-07 6.3582348e-07 5.4678601e-06 -4.4790986e-06 -0.0065497822 0 21355900 -0.0065497881 -0.0065497881 5.3069262e-07 6.2255191e-07 5.3520744e-06 -4.3825484e-06 -0.0065497881 0 21356000 -0.0065497939 -0.0065497939 5.2007224e-07 6.0965153e-07 5.2398132e-06 -4.289248e-06 -0.0065497939 0 21356100 -0.0065497995 -0.0065497995 5.0966814e-07 5.9711144e-07 5.1309487e-06 -4.1990558e-06 -0.0065497995 0 21356200 -0.0065498051 -0.0065498051 4.994806e-07 5.8492099e-07 5.0253587e-06 -4.1118378e-06 -0.0065498051 0 21356300 -0.0065498105 -0.0065498105 4.8950934e-07 5.7306984e-07 4.9229253e-06 -4.0274671e-06 -0.0065498105 0 21356400 -0.0065498159 -0.0065498159 4.7975359e-07 5.6154788e-07 4.8235359e-06 -3.9458231e-06 -0.0065498159 0 21356500 -0.0065498211 -0.0065498211 4.7021207e-07 5.5034523e-07 4.7270821e-06 -3.8667911e-06 -0.0065498211 0 21356600 -0.0065498262 -0.0065498262 4.6088317e-07 5.3945233e-07 4.6334598e-06 -3.7902627e-06 -0.0065498262 0 21356700 -0.0065498313 -0.0065498313 4.5176489e-07 5.2885982e-07 4.5425692e-06 -3.7161344e-06 -0.0065498313 0 21356800 -0.0065498363 -0.0065498363 4.4285494e-07 5.1855865e-07 4.4543143e-06 -3.6443082e-06 -0.0065498363 0 21356900 -0.0065498412 -0.0065498412 4.3415076e-07 5.0853997e-07 4.368603e-06 -3.5746907e-06 -0.0065498412 0 21357000 -0.0065498459 -0.0065498459 4.2564957e-07 4.9879521e-07 4.2853466e-06 -3.5071931e-06 -0.0065498459 0 21357100 -0.0065498507 -0.0065498507 4.1734837e-07 4.8931603e-07 4.2044601e-06 -3.441731e-06 -0.0065498507 0 21357200 -0.0065498553 -0.0065498553 4.0924401e-07 4.8009434e-07 4.1258616e-06 -3.3782239e-06 -0.0065498553 0 21357300 -0.0065498599 -0.0065498599 4.013332e-07 4.7112227e-07 4.0494726e-06 -3.3165953e-06 -0.0065498599 0 21357400 -0.0065498643 -0.0065498643 3.9361254e-07 4.6239222e-07 3.9752175e-06 -3.2567721e-06 -0.0065498643 0 21357500 -0.0065498688 -0.0065498688 3.8607851e-07 4.5389677e-07 3.9030236e-06 -3.1986849e-06 -0.0065498688 0 21357600 -0.0065498731 -0.0065498731 3.7872754e-07 4.4562875e-07 3.8328211e-06 -3.1422672e-06 -0.0065498731 0 21357700 -0.0065498774 -0.0065498774 3.7155597e-07 4.3758121e-07 3.7645426e-06 -3.0874559e-06 -0.0065498774 0 21357800 -0.0065498816 -0.0065498816 3.6456014e-07 4.2974739e-07 3.6981236e-06 -3.0341906e-06 -0.0065498816 0 21357900 -0.0065498857 -0.0065498857 3.5773635e-07 4.2212077e-07 3.6335018e-06 -2.9824136e-06 -0.0065498857 0 21358000 -0.0065498898 -0.0065498898 3.5108085e-07 4.14695e-07 3.5706175e-06 -2.9320699e-06 -0.0065498898 0 21358100 -0.0065498938 -0.0065498938 3.4458992e-07 4.0746393e-07 3.5094129e-06 -2.883107e-06 -0.0065498938 0 21358200 -0.0065498978 -0.0065498978 3.3825986e-07 4.0042162e-07 3.4498326e-06 -2.8354747e-06 -0.0065498978 0 21358300 -0.0065499017 -0.0065499017 3.3208693e-07 3.9356232e-07 3.3918233e-06 -2.7891248e-06 -0.0065499017 0 21358400 -0.0065499056 -0.0065499056 3.2606748e-07 3.8688045e-07 3.3353336e-06 -2.7440117e-06 -0.0065499056 0 21358500 -0.0065499094 -0.0065499094 3.2019783e-07 3.8037059e-07 3.2803141e-06 -2.7000912e-06 -0.0065499094 0 21358600 -0.0065499131 -0.0065499131 3.1447437e-07 3.7402751e-07 3.226717e-06 -2.6573214e-06 -0.0065499131 0 21358700 -0.0065499168 -0.0065499168 3.0889354e-07 3.6784616e-07 3.1744965e-06 -2.615662e-06 -0.0065499168 0 21358800 -0.0065499204 -0.0065499204 3.0345178e-07 3.6182162e-07 3.1236083e-06 -2.5750746e-06 -0.0065499204 0 21358900 -0.006549924 -0.006549924 2.9814563e-07 3.5594914e-07 3.07401e-06 -2.5355222e-06 -0.006549924 0 21359000 -0.0065499276 -0.0065499276 2.9297165e-07 3.5022414e-07 3.0256603e-06 -2.4969695e-06 -0.0065499276 0 21359100 -0.0065499311 -0.0065499311 2.8792648e-07 3.4464217e-07 2.9785199e-06 -2.4593826e-06 -0.0065499311 0 21359200 -0.0065499345 -0.0065499345 2.8300681e-07 3.3919892e-07 2.9325506e-06 -2.4227291e-06 -0.0065499345 0 21359300 -0.0065499379 -0.0065499379 2.7820937e-07 3.3389023e-07 2.8877155e-06 -2.3869777e-06 -0.0065499379 0 21359400 -0.0065499413 -0.0065499413 2.7353099e-07 3.2871206e-07 2.8439794e-06 -2.3520985e-06 -0.0065499413 0 21359500 -0.0065499446 -0.0065499446 2.6896852e-07 3.236605e-07 2.8013081e-06 -2.318063e-06 -0.0065499446 0 21359600 -0.0065499479 -0.0065499479 2.6451894e-07 3.1873181e-07 2.7596685e-06 -2.2848435e-06 -0.0065499479 0 21359700 -0.0065499511 -0.0065499511 2.6017921e-07 3.139223e-07 2.719029e-06 -2.2524137e-06 -0.0065499511 0 21359800 -0.0065499543 -0.0065499543 2.5594642e-07 3.0922845e-07 2.6793589e-06 -2.2207481e-06 -0.0065499543 0 21359900 -0.0065499575 -0.0065499575 2.518177e-07 3.0464685e-07 2.6406286e-06 -2.1898224e-06 -0.0065499575 0 21360000 -0.0065499606 -0.0065499606 2.4779027e-07 3.0017417e-07 2.6028097e-06 -2.1596131e-06 -0.0065499606 0 21360100 -0.0065499637 -0.0065499637 2.4386136e-07 2.9580721e-07 2.5658745e-06 -2.1300976e-06 -0.0065499637 0 21360200 -0.0065499667 -0.0065499667 2.4002834e-07 2.9154288e-07 2.5297965e-06 -2.1012544e-06 -0.0065499667 0 21360300 -0.0065499697 -0.0065499697 2.3628858e-07 2.8737817e-07 2.4945501e-06 -2.0730625e-06 -0.0065499697 0 21360391 -0.0065499724 -0.0065499724 2.3296432e-07 2.8367241e-07 2.4631777e-06 -2.0479571e-06 -0.0065499724 0 Loop time of 44.1742 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654888752437 -0.0065499724174 -0.00654997244699 Force two-norm initial, final = 7.43171e-05 5.43942e-06 Force max component initial, final = 7.11198e-05 1.38291e-06 Final line search alpha, max atom move = 1 1.38291e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93027 | 0.93027 | 0.93027 | 0.0 | 2.11 Output | 0.0032859 | 0.0032859 | 0.0032859 | 0.0 | 0.01 Modify | 0.067764 | 0.067764 | 0.067764 | 0.0 | 0.15 Other | | 3.603 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21360391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21360391 -0.0065442638 -0.0065442638 0.007803306 -0.0020049835 -0.00033467218 0.025749574 -0.0065442638 0 21360400 -0.006544288 -0.006544288 0.0021354889 -0.0028434366 -0.0017673186 0.011017222 -0.006544288 0 21360500 -0.0065443236 -0.0065443236 1.3337131e-06 1.6539621e-06 1.9117852e-05 -1.6770674e-05 -0.0065443236 0 21360600 -0.0065443518 -0.0065443518 1.3440768e-06 5.2720129e-06 1.8396606e-05 -1.9636389e-05 -0.0065443518 0 21360700 -0.0065443784 -0.0065443784 1.3666397e-06 5.1234032e-06 1.7798072e-05 -1.8821556e-05 -0.0065443784 0 21360800 -0.0065444038 -0.0065444038 1.3835378e-06 4.9736526e-06 1.7227925e-05 -1.8050965e-05 -0.0065444038 0 21360900 -0.0065444279 -0.0065444279 1.3953594e-06 4.8287959e-06 1.6680547e-05 -1.7323264e-05 -0.0065444279 0 21361000 -0.0065444509 -0.0065444509 1.4026484e-06 4.6887016e-06 1.6154884e-05 -1.663564e-05 -0.0065444509 0 21361100 -0.0065444728 -0.0065444728 1.4058983e-06 4.5532255e-06 1.5649953e-05 -1.5985483e-05 -0.0065444728 0 21361200 -0.0065444936 -0.0065444936 1.4055571e-06 4.4222255e-06 1.5164819e-05 -1.5370373e-05 -0.0065444936 0 21361300 -0.0065445136 -0.0065445136 1.4020313e-06 4.295562e-06 1.4698597e-05 -1.4788065e-05 -0.0065445136 0 21361400 -0.0065445326 -0.0065445326 1.3956895e-06 4.1730981e-06 1.4250446e-05 -1.4236475e-05 -0.0065445326 0 21361500 -0.0065445508 -0.0065445508 1.3868656e-06 4.0546997e-06 1.3819565e-05 -1.3713668e-05 -0.0065445508 0 21361600 -0.0065445683 -0.0065445683 1.3758624e-06 3.9402356e-06 1.3405197e-05 -1.3217845e-05 -0.0065445683 0 21361700 -0.006544585 -0.006544585 1.3629536e-06 3.8295779e-06 1.3006618e-05 -1.2747335e-05 -0.006544585 0 21361800 -0.006544601 -0.006544601 1.3483873e-06 3.7226014e-06 1.2623144e-05 -1.2300583e-05 -0.006544601 0 21361900 -0.0065446164 -0.0065446164 1.3323875e-06 3.6191842e-06 1.225412e-05 -1.1876142e-05 -0.0065446164 0 21362000 -0.0065446312 -0.0065446312 1.3151567e-06 3.5192079e-06 1.1898927e-05 -1.1472664e-05 -0.0065446312 0 21362100 -0.0065446455 -0.0065446455 1.2968776e-06 3.4225569e-06 1.1556971e-05 -1.1088895e-05 -0.0065446455 0 21362200 -0.0065446592 -0.0065446592 1.277715e-06 3.329119e-06 1.122769e-05 -1.0723664e-05 -0.0065446592 0 21362300 -0.0065446724 -0.0065446724 1.2578174e-06 3.2387852e-06 1.0910549e-05 -1.0375882e-05 -0.0065446724 0 21362400 -0.0065446852 -0.0065446852 1.2373183e-06 3.1514496e-06 1.0605035e-05 -1.0044529e-05 -0.0065446852 0 21362500 -0.0065446975 -0.0065446975 1.2163377e-06 3.0670096e-06 1.0310661e-05 -9.7286576e-06 -0.0065446975 0 21362600 -0.0065447094 -0.0065447094 1.1949833e-06 2.9853657e-06 1.0026964e-05 -9.4273793e-06 -0.0065447094 0 21362700 -0.0065447209 -0.0065447209 1.1733517e-06 2.9064214e-06 9.7534993e-06 -9.1398656e-06 -0.0065447209 0 21362800 -0.006544732 -0.006544732 1.1515291e-06 2.8300832e-06 9.4898459e-06 -8.8653418e-06 -0.006544732 0 21362900 -0.0065447428 -0.0065447428 1.1295926e-06 2.7562606e-06 9.2356002e-06 -8.603083e-06 -0.0065447428 0 21363000 -0.0065447533 -0.0065447533 1.1076108e-06 2.6848662e-06 8.9903775e-06 -8.3524112e-06 -0.0065447533 0 21363100 -0.0065447634 -0.0065447634 1.0856447e-06 2.6158152e-06 8.7538105e-06 -8.1126916e-06 -0.0065447634 0 21363200 -0.0065447733 -0.0065447733 1.0637483e-06 2.5490257e-06 8.5255486e-06 -7.8833293e-06 -0.0065447733 0 21363300 -0.0065447828 -0.0065447828 1.0419694e-06 2.4844186e-06 8.3052568e-06 -7.6637671e-06 -0.0065447828 0 21363400 -0.0065447921 -0.0065447921 1.02035e-06 2.4219173e-06 8.0926151e-06 -7.4534824e-06 -0.0065447921 0 21363500 -0.0065448012 -0.0065448012 9.9892696e-07 2.361448e-06 7.8873178e-06 -7.251985e-06 -0.0065448012 0 21363600 -0.00654481 -0.00654481 9.7773244e-07 2.3029393e-06 7.6890727e-06 -7.0588147e-06 -0.00654481 0 21363700 -0.0065448186 -0.0065448186 9.5679436e-07 2.2463222e-06 7.4976004e-06 -6.8735395e-06 -0.0065448186 0 21363800 -0.0065448269 -0.0065448269 9.3613683e-07 2.1915303e-06 7.3126338e-06 -6.6957536e-06 -0.0065448269 0 21363900 -0.0065448351 -0.0065448351 9.1578044e-07 2.1384992e-06 7.1339175e-06 -6.5250754e-06 -0.0065448351 0 21364000 -0.006544843 -0.006544843 8.957427e-07 2.0871671e-06 6.961207e-06 -6.361146e-06 -0.006544843 0 21364100 -0.0065448508 -0.0065448508 8.7603825e-07 2.037474e-06 6.7942686e-06 -6.2036279e-06 -0.0065448508 0 21364200 -0.0065448584 -0.0065448584 8.5667924e-07 1.9893625e-06 6.6328786e-06 -6.0522034e-06 -0.0065448584 0 21364300 -0.0065448658 -0.0065448658 8.3767549e-07 1.9427767e-06 6.4768228e-06 -5.9065731e-06 -0.0065448658 0 21364400 -0.0065448731 -0.0065448731 8.1903478e-07 1.8976631e-06 6.3258963e-06 -5.766455e-06 -0.0065448731 0 21364500 -0.0065448801 -0.0065448801 8.0076306e-07 1.85397e-06 6.1799026e-06 -5.6315834e-06 -0.0065448801 0 21364600 -0.0065448871 -0.0065448871 7.8286459e-07 1.8116474e-06 6.0386539e-06 -5.5017076e-06 -0.0065448871 0 21364700 -0.0065448939 -0.0065448939 7.6534222e-07 1.7706474e-06 5.9019702e-06 -5.3765909e-06 -0.0065448939 0 21364800 -0.0065449006 -0.0065449006 7.4819742e-07 1.7309234e-06 5.7696788e-06 -5.25601e-06 -0.0065449006 0 21364900 -0.0065449071 -0.0065449071 7.3143053e-07 1.692431e-06 5.6416146e-06 -5.139754e-06 -0.0065449071 0 21365000 -0.0065449135 -0.0065449135 7.1504082e-07 1.6551269e-06 5.5176191e-06 -5.0276236e-06 -0.0065449135 0 21365100 -0.0065449198 -0.0065449198 6.9902666e-07 1.6189698e-06 5.3975406e-06 -4.9194304e-06 -0.0065449198 0 21365200 -0.0065449259 -0.0065449259 6.8338561e-07 1.5839196e-06 5.2812334e-06 -4.8149961e-06 -0.0065449259 0 21365300 -0.006544932 -0.006544932 6.6811452e-07 1.5499378e-06 5.168558e-06 -4.7141523e-06 -0.006544932 0 21365400 -0.0065449379 -0.0065449379 6.532096e-07 1.5169873e-06 5.0593806e-06 -4.6167391e-06 -0.0065449379 0 21365500 -0.0065449438 -0.0065449438 6.3866654e-07 1.4850324e-06 4.9535728e-06 -4.5226056e-06 -0.0065449438 0 21365600 -0.0065449495 -0.0065449495 6.2448053e-07 1.4540384e-06 4.8510115e-06 -4.4316083e-06 -0.0065449495 0 21365700 -0.0065449551 -0.0065449551 6.1064638e-07 1.4239723e-06 4.7515785e-06 -4.3436117e-06 -0.0065449551 0 21365800 -0.0065449607 -0.0065449607 5.9715857e-07 1.394802e-06 4.6551605e-06 -4.2584868e-06 -0.0065449607 0 21365900 -0.0065449661 -0.0065449661 5.8401124e-07 1.3664967e-06 4.5616486e-06 -4.1761116e-06 -0.0065449661 0 21366000 -0.0065449715 -0.0065449715 5.7119834e-07 1.3390267e-06 4.4709383e-06 -4.09637e-06 -0.0065449715 0 21366100 -0.0065449768 -0.0065449768 5.5871361e-07 1.3123634e-06 4.3829296e-06 -4.0191521e-06 -0.0065449768 0 21366200 -0.006544982 -0.006544982 5.4655061e-07 1.2864792e-06 4.2975259e-06 -3.9443532e-06 -0.006544982 0 21366300 -0.0065449871 -0.0065449871 5.347028e-07 1.2613475e-06 4.2146349e-06 -3.871874e-06 -0.0065449871 0 21366400 -0.0065449921 -0.0065449921 5.2316355e-07 1.2369428e-06 4.1341678e-06 -3.8016199e-06 -0.0065449921 0 21366500 -0.0065449971 -0.0065449971 5.1192614e-07 1.2132403e-06 4.0560392e-06 -3.7335011e-06 -0.0065449971 0 21366600 -0.006545002 -0.006545002 5.0098386e-07 1.1902163e-06 3.9801672e-06 -3.667432e-06 -0.006545002 0 21366700 -0.0065450068 -0.0065450068 4.9032994e-07 1.167848e-06 3.9064731e-06 -3.6033313e-06 -0.0065450068 0 21366800 -0.0065450115 -0.0065450115 4.7995765e-07 1.1461132e-06 3.8348811e-06 -3.5411214e-06 -0.0065450115 0 21366900 -0.0065450162 -0.0065450162 4.6986025e-07 1.1249907e-06 3.7653186e-06 -3.4807285e-06 -0.0065450162 0 21367000 -0.0065450209 -0.0065450209 4.6003108e-07 1.10446e-06 3.6977155e-06 -3.4220823e-06 -0.0065450209 0 21367100 -0.0065450254 -0.0065450254 4.5046348e-07 1.0845013e-06 3.6320047e-06 -3.3651156e-06 -0.0065450254 0 21367200 -0.0065450299 -0.0065450299 4.4115089e-07 1.0650957e-06 3.5681214e-06 -3.3097645e-06 -0.0065450299 0 21367300 -0.0065450343 -0.0065450343 4.3208684e-07 1.0462248e-06 3.5060036e-06 -3.2559678e-06 -0.0065450343 0 21367400 -0.0065450387 -0.0065450387 4.2326491e-07 1.0278708e-06 3.4455914e-06 -3.2036675e-06 -0.0065450387 0 21367500 -0.0065450431 -0.0065450431 4.1467879e-07 1.0100169e-06 3.3868273e-06 -3.1528078e-06 -0.0065450431 0 21367600 -0.0065450473 -0.0065450473 4.0632225e-07 9.9264647e-07 3.3296559e-06 -3.1033356e-06 -0.0065450473 0 21367700 -0.0065450515 -0.0065450515 3.9818919e-07 9.7574376e-07 3.274024e-06 -3.0552002e-06 -0.0065450515 0 21367800 -0.0065450557 -0.0065450557 3.9027362e-07 9.5929351e-07 3.2198804e-06 -3.0083531e-06 -0.0065450557 0 21367900 -0.0065450598 -0.0065450598 3.8256963e-07 9.4328099e-07 3.1671757e-06 -2.9627478e-06 -0.0065450598 0 21368000 -0.0065450639 -0.0065450639 3.7507147e-07 9.2769203e-07 3.1158624e-06 -2.91834e-06 -0.0065450639 0 21368100 -0.0065450679 -0.0065450679 3.6777347e-07 9.1251291e-07 3.0658948e-06 -2.8750873e-06 -0.0065450679 0 21368200 -0.0065450719 -0.0065450719 3.6067012e-07 8.9773048e-07 3.0172289e-06 -2.832949e-06 -0.0065450719 0 21368300 -0.0065450758 -0.0065450758 3.5375598e-07 8.8333198e-07 2.9698223e-06 -2.7918863e-06 -0.0065450758 0 21368400 -0.0065450797 -0.0065450797 3.4702579e-07 8.6930518e-07 2.9236342e-06 -2.751862e-06 -0.0065450797 0 21368500 -0.0065450835 -0.0065450835 3.4047438e-07 8.5563821e-07 2.8786252e-06 -2.7128403e-06 -0.0065450835 0 21368600 -0.0065450873 -0.0065450873 3.340967e-07 8.4231967e-07 2.8347575e-06 -2.6747871e-06 -0.0065450873 0 21368700 -0.006545091 -0.006545091 3.2788785e-07 8.2933855e-07 2.7919946e-06 -2.6376696e-06 -0.006545091 0 21368800 -0.0065450947 -0.0065450947 3.2184302e-07 8.1668422e-07 2.7503013e-06 -2.6014564e-06 -0.0065450947 0 21368900 -0.0065450984 -0.0065450984 3.1595755e-07 8.0434643e-07 2.7096436e-06 -2.5661174e-06 -0.0065450984 0 21369000 -0.006545102 -0.006545102 3.1022688e-07 7.9231529e-07 2.669989e-06 -2.5316236e-06 -0.006545102 0 21369100 -0.0065451056 -0.0065451056 3.0464658e-07 7.8058127e-07 2.6313058e-06 -2.4979474e-06 -0.0065451056 0 21369200 -0.0065451092 -0.0065451092 2.9921232e-07 7.6913513e-07 2.5935638e-06 -2.465062e-06 -0.0065451092 0 21369300 -0.0065451127 -0.0065451127 2.9391993e-07 7.57968e-07 2.5567337e-06 -2.4329419e-06 -0.0065451127 0 21369400 -0.0065451161 -0.0065451161 2.887653e-07 7.470713e-07 2.5207872e-06 -2.4015626e-06 -0.0065451161 0 21369500 -0.0065451196 -0.0065451196 2.8374447e-07 7.3643675e-07 2.4856971e-06 -2.3709004e-06 -0.0065451196 0 21369600 -0.006545123 -0.006545123 2.7885356e-07 7.2605633e-07 2.4514371e-06 -2.3409327e-06 -0.006545123 0 21369700 -0.0065451264 -0.0065451264 2.7408882e-07 7.1592235e-07 2.4179818e-06 -2.3116377e-06 -0.0065451264 0 21369800 -0.0065451297 -0.0065451297 2.6944661e-07 7.0602734e-07 2.3853068e-06 -2.2829943e-06 -0.0065451297 0 21369900 -0.006545133 -0.006545133 2.6492338e-07 6.9636411e-07 2.3533885e-06 -2.2549825e-06 -0.006545133 0 21370000 -0.0065451363 -0.0065451363 2.6051569e-07 6.869257e-07 2.3222042e-06 -2.2275828e-06 -0.0065451363 0 21370100 -0.0065451395 -0.0065451395 2.5622017e-07 6.7770539e-07 2.2917317e-06 -2.2007766e-06 -0.0065451395 0 21370200 -0.0065451427 -0.0065451427 2.5203361e-07 6.6869671e-07 2.26195e-06 -2.1745459e-06 -0.0065451427 0 21370300 -0.0065451459 -0.0065451459 2.4795282e-07 6.5989338e-07 2.2328385e-06 -2.1488734e-06 -0.0065451459 0 21370391 -0.0065451487 -0.0065451487 2.4432865e-07 6.5205571e-07 2.2069128e-06 -2.1259825e-06 -0.0065451487 0 Loop time of 44.1593 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654426380008 -0.00654514871326 -0.00654514874459 Force two-norm initial, final = 7.05558e-05 5.59658e-06 Force max component initial, final = 6.80773e-05 1.34106e-06 Final line search alpha, max atom move = 1 1.34106e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.408 | 39.408 | 39.408 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2653 | 1.2653 | 1.2653 | 0.0 | 2.87 Output | 0.0032384 | 0.0032384 | 0.0032384 | 0.0 | 0.01 Modify | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.26 Other | | 3.37 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21370391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21370391 -0.0065400901 -0.0065400901 0.007021371 -0.002733734 -7.7560942e-05 0.023875408 -0.0065400901 0 21370400 -0.0065401112 -0.0065401112 0.0019257923 -0.003050747 -0.0014230207 0.010251145 -0.0065401112 0 21370500 -0.0065401419 -0.0065401419 1.8895404e-06 3.6829554e-06 1.7767127e-05 -1.5781461e-05 -0.0065401419 0 21370600 -0.0065401661 -0.0065401661 1.8693265e-06 7.6584744e-06 1.637188e-05 -1.8422375e-05 -0.0065401661 0 21370700 -0.0065401891 -0.0065401891 1.8629446e-06 7.4313779e-06 1.5844575e-05 -1.7687119e-05 -0.0065401891 0 21370800 -0.006540211 -0.006540211 1.8528602e-06 7.2052185e-06 1.5344113e-05 -1.6990751e-05 -0.006540211 0 21370900 -0.0065402319 -0.0065402319 1.839512e-06 6.9873037e-06 1.4863412e-05 -1.6332179e-05 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8.7561046e-07 2.6036336e-06 5.4676989e-06 -5.4445011e-06 -0.0065406456 0 21374700 -0.0065406521 -0.0065406521 8.5513937e-07 2.5456044e-06 5.3462907e-06 -5.326477e-06 -0.0065406521 0 21374800 -0.0065406585 -0.0065406585 8.3517199e-07 2.4894043e-06 5.2287614e-06 -5.2126498e-06 -0.0065406585 0 21374900 -0.0065406647 -0.0065406647 8.1570172e-07 2.4349669e-06 5.114966e-06 -5.1028278e-06 -0.0065406647 0 21375000 -0.0065406709 -0.0065406709 7.9672138e-07 2.3822286e-06 5.0047654e-06 -4.9968299e-06 -0.0065406709 0 21375100 -0.0065406769 -0.0065406769 7.7822324e-07 2.3311281e-06 4.8980263e-06 -4.8944847e-06 -0.0065406769 0 21375200 -0.0065406829 -0.0065406829 7.6019919e-07 2.2816065e-06 4.7946209e-06 -4.7956299e-06 -0.0065406829 0 21375300 -0.0065406888 -0.0065406888 7.4264077e-07 2.2336073e-06 4.6944266e-06 -4.7001116e-06 -0.0065406888 0 21375400 -0.0065406945 -0.0065406945 7.2553919e-07 2.1870762e-06 4.5973256e-06 -4.6077843e-06 -0.0065406945 0 21375500 -0.0065407002 -0.0065407002 7.0888549e-07 2.1419608e-06 4.5032052e-06 -4.5185095e-06 -0.0065407002 0 21375600 -0.0065407058 -0.0065407058 6.9267046e-07 2.0982109e-06 4.411957e-06 -4.4321565e-06 -0.0065407058 0 21375700 -0.0065407113 -0.0065407113 6.7688484e-07 2.0557782e-06 4.323477e-06 -4.3486007e-06 -0.0065407113 0 21375800 -0.0065407167 -0.0065407167 6.6151919e-07 2.0146162e-06 4.2376655e-06 -4.2677241e-06 -0.0065407167 0 21375900 -0.0065407221 -0.0065407221 6.4656407e-07 1.9746802e-06 4.1544267e-06 -4.1894146e-06 -0.0065407221 0 21376000 -0.0065407273 -0.0065407273 6.3201002e-07 1.9359273e-06 4.0736685e-06 -4.1135658e-06 -0.0065407273 0 21376100 -0.0065407325 -0.0065407325 6.1784753e-07 1.8983161e-06 3.9953027e-06 -4.0400762e-06 -0.0065407325 0 21376200 -0.0065407377 -0.0065407377 6.0406721e-07 1.8618069e-06 3.9192445e-06 -3.9688497e-06 -0.0065407377 0 21376300 -0.0065407427 -0.0065407427 5.9065962e-07 1.8263614e-06 3.8454122e-06 -3.8997947e-06 -0.0065407427 0 21376400 -0.0065407477 -0.0065407477 5.776155e-07 1.7919428e-06 3.7737277e-06 -3.832824e-06 -0.0065407477 0 21376500 -0.0065407526 -0.0065407526 5.6492558e-07 1.7585159e-06 3.7041156e-06 -3.7678547e-06 -0.0065407526 0 21376600 -0.0065407575 -0.0065407575 5.5258077e-07 1.7260464e-06 3.6365037e-06 -3.7048078e-06 -0.0065407575 0 21376700 -0.0065407623 -0.0065407623 5.4057208e-07 1.6945016e-06 3.5708225e-06 -3.6436079e-06 -0.0065407623 0 21376800 -0.006540767 -0.006540767 5.2889062e-07 1.66385e-06 3.5070052e-06 -3.5841833e-06 -0.006540767 0 21376900 -0.0065407717 -0.0065407717 5.1752768e-07 1.6340612e-06 3.4449876e-06 -3.5264658e-06 -0.0065407717 0 21377000 -0.0065407764 -0.0065407764 5.0647469e-07 1.6051061e-06 3.3847078e-06 -3.4703898e-06 -0.0065407764 0 21377100 -0.0065407809 -0.0065407809 4.9572321e-07 1.5769563e-06 3.3261067e-06 -3.4158934e-06 -0.0065407809 0 21377200 -0.0065407855 -0.0065407855 4.8526499e-07 1.549585e-06 3.2691269e-06 -3.3629169e-06 -0.0065407855 0 21377300 -0.0065407899 -0.0065407899 4.7509194e-07 1.522966e-06 3.2137137e-06 -3.3114038e-06 -0.0065407899 0 21377400 -0.0065407943 -0.0065407943 4.6519613e-07 1.4970741e-06 3.159814e-06 -3.2612998e-06 -0.0065407943 0 21377500 -0.0065407987 -0.0065407987 4.5556979e-07 1.4718853e-06 3.1073772e-06 -3.2125531e-06 -0.0065407987 0 21377600 -0.006540803 -0.006540803 4.4620536e-07 1.4473762e-06 3.0563542e-06 -3.1651143e-06 -0.006540803 0 21377700 -0.0065408073 -0.0065408073 4.3709542e-07 1.4235244e-06 3.006698e-06 -3.1189361e-06 -0.0065408073 0 21377800 -0.0065408115 -0.0065408115 4.2823273e-07 1.4003083e-06 2.9583632e-06 -3.0739732e-06 -0.0065408115 0 21377900 -0.0065408157 -0.0065408157 4.1961026e-07 1.377707e-06 2.9113061e-06 -3.0301824e-06 -0.0065408157 0 21378000 -0.0065408198 -0.0065408198 4.112211e-07 1.3557006e-06 2.8654849e-06 -2.9875221e-06 -0.0065408198 0 21378100 -0.0065408239 -0.0065408239 4.0305855e-07 1.3342696e-06 2.8208589e-06 -2.9459529e-06 -0.0065408239 0 21378200 -0.006540828 -0.006540828 3.9511607e-07 1.3133955e-06 2.7773893e-06 -2.9054366e-06 -0.006540828 0 21378300 -0.006540832 -0.006540832 3.873873e-07 1.2930603e-06 2.7350384e-06 -2.8659369e-06 -0.006540832 0 21378400 -0.006540836 -0.006540836 3.7986604e-07 1.2732467e-06 2.6937703e-06 -2.8274189e-06 -0.006540836 0 21378500 -0.0065408399 -0.0065408399 3.7254625e-07 1.253938e-06 2.65355e-06 -2.7898493e-06 -0.0065408399 0 21378600 -0.0065408438 -0.0065408438 3.6542207e-07 1.2351182e-06 2.6143439e-06 -2.7531959e-06 -0.0065408438 0 21378700 -0.0065408476 -0.0065408476 3.5848778e-07 1.2167717e-06 2.5761198e-06 -2.7174282e-06 -0.0065408476 0 21378800 -0.0065408515 -0.0065408515 3.5173786e-07 1.1988836e-06 2.5388464e-06 -2.6825165e-06 -0.0065408515 0 21378900 -0.0065408552 -0.0065408552 3.4516687e-07 1.1814395e-06 2.5024938e-06 -2.6484326e-06 -0.0065408552 0 21379000 -0.006540859 -0.006540859 3.3876962e-07 1.1644254e-06 2.4670329e-06 -2.6151495e-06 -0.006540859 0 21379100 -0.0065408627 -0.0065408627 3.3254098e-07 1.147828e-06 2.4324358e-06 -2.5826409e-06 -0.0065408627 0 21379200 -0.0065408664 -0.0065408664 3.2647603e-07 1.1316343e-06 2.3986757e-06 -2.5508819e-06 -0.0065408664 0 21379300 -0.00654087 -0.00654087 3.2056995e-07 1.1158318e-06 2.3657265e-06 -2.5198484e-06 -0.00654087 0 21379400 -0.0065408736 -0.0065408736 3.148181e-07 1.1004085e-06 2.3335631e-06 -2.4895174e-06 -0.0065408736 0 21379500 -0.0065408772 -0.0065408772 3.0921593e-07 1.0853527e-06 2.3021616e-06 -2.4598665e-06 -0.0065408772 0 21379600 -0.0065408807 -0.0065408807 3.0375907e-07 1.0706533e-06 2.2714984e-06 -2.4308745e-06 -0.0065408807 0 21379700 -0.0065408842 -0.0065408842 2.9844324e-07 1.0562994e-06 2.2415512e-06 -2.4025208e-06 -0.0065408842 0 21379800 -0.0065408877 -0.0065408877 2.9326433e-07 1.0422806e-06 2.2122982e-06 -2.3747857e-06 -0.0065408877 0 21379900 -0.0065408912 -0.0065408912 2.882183e-07 1.0285867e-06 2.1837184e-06 -2.3476502e-06 -0.0065408912 0 21380000 -0.0065408946 -0.0065408946 2.8330127e-07 1.015208e-06 2.1557918e-06 -2.321096e-06 -0.0065408946 0 21380100 -0.006540898 -0.006540898 2.7850947e-07 1.0021351e-06 2.1284987e-06 -2.2951054e-06 -0.006540898 0 21380200 -0.0065409014 -0.0065409014 2.7383924e-07 9.8935897e-07 2.1018203e-06 -2.2696616e-06 -0.0065409014 0 21380300 -0.0065409047 -0.0065409047 2.6928702e-07 9.7687077e-07 2.0757384e-06 -2.2447481e-06 -0.0065409047 0 21380391 -0.0065409077 -0.0065409077 2.6524416e-07 9.6574959e-07 2.0525075e-06 -2.2225246e-06 -0.0065409077 0 Loop time of 44.1224 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654009014907 -0.00654090767928 -0.00654090771226 Force two-norm initial, final = 6.56557e-05 5.74249e-06 Force max component initial, final = 6.31553e-05 1.3124e-06 Final line search alpha, max atom move = 1 1.3124e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1387 | 1.1387 | 1.1387 | 0.0 | 2.58 Output | 0.0032175 | 0.0032175 | 0.0032175 | 0.0 | 0.01 Modify | 0.047199 | 0.047199 | 0.047199 | 0.0 | 0.11 Other | | 3.449 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21380391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21380391 -0.0065362752 -0.0065362752 0.0065544522 -0.0021965365 0.00011308634 0.021746807 -0.0065362752 0 21380394 -0.0065362815 -0.0065362815 0.0049149835 -0.0026103758 -0.00054247682 0.017897803 -0.0065362815 0 Loop time of 0.024076 on 1 procs for 3 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065362751705 -0.00653628145574 -0.00653628145574 Force two-norm initial, final = 5.97638e-05 5.01773e-05 Force max component initial, final = 5.75527e-05 4.73658e-05 Final line search alpha, max atom move = 0.5 2.36829e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023758 | 0.023758 | 0.023758 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.02 Other | | 0.0002229 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21380394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21380394 -0.0065320582 -0.0065320582 0.010828922 -0.0054620014 -0.00035897986 0.038307747 -0.0065320582 0 21380400 -0.0065321022 -0.0065321022 0.0045604459 -0.0057968231 -0.0021704299 0.021648591 -0.0065321022 0 21380500 -0.0065321874 -0.0065321874 2.001829e-06 1.2703239e-05 2.9661271e-05 -3.6359022e-05 -0.0065321874 0 21380600 -0.0065322466 -0.0065322466 2.0689756e-06 2.0395291e-05 2.6641992e-05 -4.0830355e-05 -0.0065322466 0 21380700 -0.0065323022 -0.0065323022 2.1624973e-06 1.9693464e-05 2.5675906e-05 -3.8881878e-05 -0.0065323022 0 21380800 -0.0065323546 -0.0065323546 2.2396096e-06 1.9007097e-05 2.4764958e-05 -3.7053227e-05 -0.0065323546 0 21380900 -0.0065324041 -0.0065324041 2.3020301e-06 1.8350017e-05 2.3894172e-05 -3.5338098e-05 -0.0065324041 0 21381000 -0.0065324508 -0.0065324508 2.3513313e-06 1.7720827e-05 2.3061454e-05 -3.3728287e-05 -0.0065324508 0 21381100 -0.006532495 -0.006532495 2.3889332e-06 1.7118174e-05 2.2264873e-05 -3.2216247e-05 -0.006532495 0 21381200 -0.0065325368 -0.0065325368 2.4161187e-06 1.6540779e-05 2.150261e-05 -3.0795033e-05 -0.0065325368 0 21381300 -0.0065325764 -0.0065325764 2.4340459e-06 1.5987435e-05 2.0772954e-05 -2.9458251e-05 -0.0065325764 0 21381400 -0.006532614 -0.006532614 2.4437606e-06 1.5457e-05 2.007429e-05 -2.8200008e-05 -0.006532614 0 21381500 -0.0065326497 -0.0065326497 2.4462066e-06 1.4948395e-05 1.9405098e-05 -2.7014873e-05 -0.0065326497 0 21381600 -0.0065326836 -0.0065326836 2.4422355e-06 1.4460596e-05 1.8763943e-05 -2.5897832e-05 -0.0065326836 0 21381700 -0.0065327159 -0.0065327159 2.4326155e-06 1.3992635e-05 1.814947e-05 -2.4844259e-05 -0.0065327159 0 21381800 -0.0065327467 -0.0065327467 2.4180392e-06 1.3543596e-05 1.75604e-05 -2.3849878e-05 -0.0065327467 0 21381900 -0.006532776 -0.006532776 2.3991306e-06 1.3112608e-05 1.6995522e-05 -2.2910739e-05 -0.006532776 0 21382000 -0.006532804 -0.006532804 2.376452e-06 1.2698848e-05 1.6453694e-05 -2.2023186e-05 -0.006532804 0 21382100 -0.0065328308 -0.0065328308 2.3505094e-06 1.2301533e-05 1.5933833e-05 -2.1183837e-05 -0.0065328308 0 21382200 -0.0065328565 -0.0065328565 2.321758e-06 1.191992e-05 1.5434914e-05 -2.038956e-05 -0.0065328565 0 21382300 -0.006532881 -0.006532881 2.2906067e-06 1.1553305e-05 1.4955968e-05 -1.9637453e-05 -0.006532881 0 21382400 -0.0065329046 -0.0065329046 2.2574232e-06 1.1201018e-05 1.4496076e-05 -1.8924824e-05 -0.0065329046 0 21382500 -0.0065329272 -0.0065329272 2.2225369e-06 1.0862423e-05 1.4054365e-05 -1.8249178e-05 -0.0065329272 0 21382600 -0.0065329489 -0.0065329489 2.1862433e-06 1.0536915e-05 1.3630011e-05 -1.7608196e-05 -0.0065329489 0 21382700 -0.0065329698 -0.0065329698 2.1488069e-06 1.0223918e-05 1.3222229e-05 -1.6999727e-05 -0.0065329698 0 21382800 -0.0065329899 -0.0065329899 2.1104641e-06 9.922887e-06 1.2830275e-05 -1.642177e-05 -0.0065329899 0 21382900 -0.0065330093 -0.0065330093 2.0714259e-06 9.6333e-06 1.2453443e-05 -1.5872465e-05 -0.0065330093 0 21383000 -0.006533028 -0.006533028 2.0318804e-06 9.3546623e-06 1.2091061e-05 -1.5350082e-05 -0.006533028 0 21383100 -0.0065330461 -0.0065330461 1.9919949e-06 9.0865021e-06 1.1742493e-05 -1.485301e-05 -0.0065330461 0 21383200 -0.0065330635 -0.0065330635 1.9519179e-06 8.8283704e-06 1.1407132e-05 -1.4379748e-05 -0.0065330635 0 21383300 -0.0065330804 -0.0065330804 1.911781e-06 8.5798393e-06 1.1084402e-05 -1.3928898e-05 -0.0065330804 0 21383400 -0.0065330967 -0.0065330967 1.8717003e-06 8.3405014e-06 1.0773755e-05 -1.3499155e-05 -0.0065330967 0 21383500 -0.0065331126 -0.0065331126 1.8317782e-06 8.109968e-06 1.047467e-05 -1.3089303e-05 -0.0065331126 0 21383600 -0.0065331279 -0.0065331279 1.7921044e-06 7.8878689e-06 1.018665e-05 -1.2698206e-05 -0.0065331279 0 21383700 -0.0065331428 -0.0065331428 1.7527576e-06 7.6738508e-06 9.9092233e-06 -1.2324801e-05 -0.0065331428 0 21383800 -0.0065331573 -0.0065331573 1.713806e-06 7.4675769e-06 9.6419395e-06 -1.1968098e-05 -0.0065331573 0 21383900 -0.0065331714 -0.0065331714 1.6753088e-06 7.2687259e-06 9.3843701e-06 -1.162717e-05 -0.0065331714 0 21384000 -0.0065331851 -0.0065331851 1.6373169e-06 7.0769912e-06 9.1361067e-06 -1.1301147e-05 -0.0065331851 0 21384100 -0.0065331984 -0.0065331984 1.5998739e-06 6.8920801e-06 8.89676e-06 -1.0989219e-05 -0.0065331984 0 21384200 -0.0065332114 -0.0065332114 1.5630164e-06 6.7137131e-06 8.665959e-06 -1.0690623e-05 -0.0065332114 0 21384300 -0.006533224 -0.006533224 1.5267753e-06 6.5416237e-06 8.4433496e-06 -1.0404647e-05 -0.006533224 0 21384400 -0.0065332364 -0.0065332364 1.4911761e-06 6.3755569e-06 8.2285944e-06 -1.0130623e-05 -0.0065332364 0 21384500 -0.0065332484 -0.0065332484 1.4562393e-06 6.2152693e-06 8.0213712e-06 -9.8679227e-06 -0.0065332484 0 21384600 -0.0065332602 -0.0065332602 1.4219812e-06 6.0605286e-06 7.8213726e-06 -9.6159575e-06 -0.0065332602 0 21384700 -0.0065332717 -0.0065332717 1.3884144e-06 5.9111123e-06 7.6283053e-06 -9.3741744e-06 -0.0065332717 0 21384800 -0.0065332829 -0.0065332829 1.3555478e-06 5.7668083e-06 7.441889e-06 -9.1420537e-06 -0.0065332829 0 21384900 -0.0065332939 -0.0065332939 1.3233875e-06 5.6274133e-06 7.2618562e-06 -8.919107e-06 -0.0065332939 0 21385000 -0.0065333047 -0.0065333047 1.2919367e-06 5.4927334e-06 7.0879514e-06 -8.7048747e-06 -0.0065333047 0 21385100 -0.0065333152 -0.0065333152 1.2611962e-06 5.3625827e-06 6.9199303e-06 -8.4989243e-06 -0.0065333152 0 21385200 -0.0065333256 -0.0065333256 1.231165e-06 5.2367838e-06 6.7575596e-06 -8.3008485e-06 -0.0065333256 0 21385300 -0.0065333357 -0.0065333357 1.2018397e-06 5.1151667e-06 6.6006162e-06 -8.1102637e-06 -0.0065333357 0 21385400 -0.0065333456 -0.0065333456 1.1732158e-06 4.9975688e-06 6.4488869e-06 -7.9268084e-06 -0.0065333456 0 21385500 -0.0065333553 -0.0065333553 1.145287e-06 4.8838346e-06 6.3021678e-06 -7.7501414e-06 -0.0065333553 0 21385600 -0.0065333649 -0.0065333649 1.1180459e-06 4.7738152e-06 6.1602638e-06 -7.5799412e-06 -0.0065333649 0 21385700 -0.0065333743 -0.0065333743 1.0914841e-06 4.6673679e-06 6.0229884e-06 -7.4159039e-06 -0.0065333743 0 21385800 -0.0065333835 -0.0065333835 1.0655921e-06 4.5643563e-06 5.890163e-06 -7.2577429e-06 -0.0065333835 0 21385900 -0.0065333926 -0.0065333926 1.0403598e-06 4.4646496e-06 5.7616168e-06 -7.105187e-06 -0.0065333926 0 21386000 -0.0065334015 -0.0065334015 1.0157762e-06 4.3681226e-06 5.6371862e-06 -6.95798e-06 -0.0065334015 0 21386100 -0.0065334103 -0.0065334103 9.9183004e-07 4.2746553e-06 5.5167147e-06 -6.8158799e-06 -0.0065334103 0 21386200 -0.0065334189 -0.0065334189 9.6850934e-07 4.1841328e-06 5.4000524e-06 -6.6786572e-06 -0.0065334189 0 21386300 -0.0065334274 -0.0065334274 9.4580187e-07 4.096445e-06 5.2870556e-06 -6.546095e-06 -0.0065334274 0 21386400 -0.0065334357 -0.0065334357 9.2369514e-07 4.0114862e-06 5.1775869e-06 -6.4179877e-06 -0.0065334357 0 21386500 -0.0065334439 -0.0065334439 9.0217639e-07 3.9291552e-06 5.0715145e-06 -6.2941406e-06 -0.0065334439 0 21386600 -0.006533452 -0.006533452 8.812327e-07 3.8493551e-06 4.9687121e-06 -6.1743691e-06 -0.006533452 0 21386700 -0.00653346 -0.00653346 8.6085109e-07 3.7719927e-06 4.8690587e-06 -6.0584982e-06 -0.00653346 0 21386800 -0.0065334679 -0.0065334679 8.410185e-07 3.6969789e-06 4.7724383e-06 -5.9463618e-06 -0.0065334679 0 21386900 -0.0065334756 -0.0065334756 8.2172187e-07 3.624228e-06 4.6787397e-06 -5.8378021e-06 -0.0065334756 0 21387000 -0.0065334833 -0.0065334833 8.0294817e-07 3.553658e-06 4.5878562e-06 -5.7326697e-06 -0.0065334833 0 21387100 -0.0065334908 -0.0065334908 7.8468446e-07 3.48519e-06 4.4996855e-06 -5.6308222e-06 -0.0065334908 0 21387200 -0.0065334982 -0.0065334982 7.6691787e-07 3.4187485e-06 4.4141296e-06 -5.5321245e-06 -0.0065334982 0 21387300 -0.0065335056 -0.0065335056 7.4963567e-07 3.3542608e-06 4.3310943e-06 -5.436448e-06 -0.0065335056 0 21387400 -0.0065335128 -0.0065335128 7.3282524e-07 3.2916573e-06 4.2504892e-06 -5.3436708e-06 -0.0065335128 0 21387500 -0.00653352 -0.00653352 7.1647418e-07 3.2308711e-06 4.1722277e-06 -5.2536763e-06 -0.00653352 0 21387600 -0.006533527 -0.006533527 7.0057023e-07 3.171838e-06 4.0962266e-06 -5.1663539e-06 -0.006533527 0 21387700 -0.006533534 -0.006533534 6.8510134e-07 3.1144964e-06 4.022406e-06 -5.0815983e-06 -0.006533534 0 21387800 -0.0065335409 -0.0065335409 6.7005569e-07 3.058787e-06 3.9506891e-06 -4.999309e-06 -0.0065335409 0 21387900 -0.0065335477 -0.0065335477 6.5542163e-07 3.0046528e-06 3.8810025e-06 -4.9193903e-06 -0.0065335477 0 21388000 -0.0065335544 -0.0065335544 6.4118777e-07 2.9520392e-06 3.8132752e-06 -4.841751e-06 -0.0065335544 0 21388100 -0.0065335611 -0.0065335611 6.2734296e-07 2.9008937e-06 3.7474393e-06 -4.7663041e-06 -0.0065335611 0 21388200 -0.0065335676 -0.0065335676 6.1387625e-07 2.8511658e-06 3.6834296e-06 -4.6929666e-06 -0.0065335676 0 21388300 -0.0065335741 -0.0065335741 6.0077696e-07 2.8028069e-06 3.6211832e-06 -4.6216592e-06 -0.0065335741 0 21388400 -0.0065335805 -0.0065335805 5.8803466e-07 2.7557704e-06 3.5606399e-06 -4.5523063e-06 -0.0065335805 0 21388500 -0.0065335869 -0.0065335869 5.7563913e-07 2.7100113e-06 3.5017418e-06 -4.4848357e-06 -0.0065335869 0 21388600 -0.0065335932 -0.0065335932 5.6358044e-07 2.6654867e-06 3.444433e-06 -4.4191784e-06 -0.0065335932 0 21388700 -0.0065335994 -0.0065335994 5.5184888e-07 2.6221549e-06 3.38866e-06 -4.3552683e-06 -0.0065335994 0 21388800 -0.0065336055 -0.0065336055 5.4043498e-07 2.5799762e-06 3.3343713e-06 -4.2930425e-06 -0.0065336055 0 21388900 -0.0065336116 -0.0065336116 5.2932954e-07 2.538912e-06 3.2815173e-06 -4.2324406e-06 -0.0065336116 0 21389000 -0.0065336176 -0.0065336176 5.1852358e-07 2.4989254e-06 3.2300503e-06 -4.173405e-06 -0.0065336176 0 21389100 -0.0065336236 -0.0065336236 5.0800835e-07 2.4599809e-06 3.1799245e-06 -4.1158803e-06 -0.0065336236 0 21389200 -0.0065336295 -0.0065336295 4.9777537e-07 2.4220443e-06 3.1310957e-06 -4.0598139e-06 -0.0065336295 0 21389300 -0.0065336353 -0.0065336353 4.8781637e-07 2.3850827e-06 3.0835214e-06 -4.0051549e-06 -0.0065336353 0 21389400 -0.0065336411 -0.0065336411 4.781233e-07 2.3490642e-06 3.0371607e-06 -3.9518551e-06 -0.0065336411 0 21389500 -0.0065336468 -0.0065336468 4.6868835e-07 2.3139585e-06 2.9919744e-06 -3.8998678e-06 -0.0065336468 0 21389600 -0.0065336525 -0.0065336525 4.5950394e-07 2.2797361e-06 2.9479244e-06 -3.8491487e-06 -0.0065336525 0 21389700 -0.0065336581 -0.0065336581 4.505627e-07 2.2463687e-06 2.9049743e-06 -3.7996549e-06 -0.0065336581 0 21389800 -0.0065336636 -0.0065336636 4.4185745e-07 2.213829e-06 2.8630889e-06 -3.7513456e-06 -0.0065336636 0 21389900 -0.0065336691 -0.0065336691 4.3338124e-07 2.1820907e-06 2.8222344e-06 -3.7041814e-06 -0.0065336691 0 21390000 -0.0065336746 -0.0065336746 4.2512733e-07 2.1511286e-06 2.7823782e-06 -3.6581248e-06 -0.0065336746 0 21390100 -0.00653368 -0.00653368 4.1708916e-07 2.1209182e-06 2.7434888e-06 -3.6131395e-06 -0.00653368 0 21390200 -0.0065336853 -0.0065336853 4.0926038e-07 2.0914361e-06 2.7055359e-06 -3.5691908e-06 -0.0065336853 0 21390300 -0.0065336907 -0.0065336907 4.0163482e-07 2.0626594e-06 2.6684903e-06 -3.5262453e-06 -0.0065336907 0 21390394 -0.0065336956 -0.0065336956 3.9464673e-07 2.0362332e-06 2.6344697e-06 -3.4867627e-06 -0.0065336956 0 Loop time of 44.095 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653205823786 -0.00653369554624 -0.00653369559863 Force two-norm initial, final = 0.000105683 7.23795e-06 Force max component initial, final = 0.000101391 1.67948e-06 Final line search alpha, max atom move = 1 1.67948e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.831 | 39.831 | 39.831 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0485 | 1.0485 | 1.0485 | 0.0 | 2.38 Output | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.05 Modify | 0.071654 | 0.071654 | 0.071654 | 0.0 | 0.16 Other | | 3.122 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21390394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21390394 -0.0065303389 -0.0065303389 0.004873015 -0.0016514292 0.00020618232 0.016064292 -0.0065303389 0 21390400 -0.0065303468 -0.0065303468 0.002062562 -0.0020821459 -0.00076779454 0.0090376266 -0.0065303468 0 21390500 -0.0065303672 -0.0065303672 2.297175e-06 6.8309291e-06 1.1802273e-05 -1.1741678e-05 -0.0065303672 0 21390600 -0.0065303832 -0.0065303832 2.2351507e-06 9.7383297e-06 1.0934127e-05 -1.3967005e-05 -0.0065303832 0 21390700 -0.0065303987 -0.0065303987 2.1872462e-06 9.4599595e-06 1.0610621e-05 -1.3508842e-05 -0.0065303987 0 21390800 -0.0065304136 -0.0065304136 2.1394571e-06 9.186646e-06 1.0303714e-05 -1.3071989e-05 -0.0065304136 0 21390900 -0.0065304281 -0.0065304281 2.0918961e-06 8.923532e-06 1.0008348e-05 -1.2656191e-05 -0.0065304281 0 21391000 -0.006530442 -0.006530442 2.0446675e-06 8.6702004e-06 9.7240168e-06 -1.2260215e-05 -0.006530442 0 21391100 -0.0065304556 -0.0065304556 1.9978625e-06 8.4262399e-06 9.4502538e-06 -1.1882906e-05 -0.0065304556 0 21391200 -0.0065304687 -0.0065304687 1.9515604e-06 8.1912584e-06 9.1866122e-06 -1.1523189e-05 -0.0065304687 0 21391300 -0.0065304814 -0.0065304814 1.9058298e-06 7.9648819e-06 8.932667e-06 -1.1180059e-05 -0.0065304814 0 21391400 -0.0065304937 -0.0065304937 1.8607296e-06 7.7467534e-06 8.6880124e-06 -1.0852577e-05 -0.0065304937 0 21391500 -0.0065305058 -0.0065305058 1.81631e-06 7.5365322e-06 8.4522616e-06 -1.0539864e-05 -0.0065305058 0 21391600 -0.0065305174 -0.0065305174 1.7726134e-06 7.333893e-06 8.2250456e-06 -1.0241098e-05 -0.0065305174 0 21391700 -0.0065305288 -0.0065305288 1.7296752e-06 7.1385252e-06 8.0060123e-06 -9.9555121e-06 -0.0065305288 0 21391800 -0.0065305399 -0.0065305399 1.6875243e-06 6.9501323e-06 7.7948254e-06 -9.6823847e-06 -0.0065305399 0 21391900 -0.0065305507 -0.0065305507 1.6461844e-06 6.768431e-06 7.591164e-06 -9.4210418e-06 -0.0065305507 0 21392000 -0.0065305613 -0.0065305613 1.6056736e-06 6.5931504e-06 7.3947215e-06 -9.170851e-06 -0.0065305613 0 21392100 -0.0065305716 -0.0065305716 1.5660059e-06 6.4240318e-06 7.2052053e-06 -8.9312194e-06 -0.0065305716 0 21392200 -0.0065305816 -0.0065305816 1.527191e-06 6.2608279e-06 7.0223357e-06 -8.7015906e-06 -0.0065305816 0 21392300 -0.0065305915 -0.0065305915 1.4892351e-06 6.1033024e-06 6.8458453e-06 -8.4814423e-06 -0.0065305915 0 21392400 -0.0065306011 -0.0065306011 1.4521414e-06 5.9512291e-06 6.6754788e-06 -8.2702837e-06 -0.0065306011 0 21392500 -0.0065306105 -0.0065306105 1.41591e-06 5.8043918e-06 6.510992e-06 -8.0676539e-06 -0.0065306105 0 21392600 -0.0065306198 -0.0065306198 1.3805386e-06 5.6625837e-06 6.3521514e-06 -7.8731192e-06 -0.0065306198 0 21392700 -0.0065306288 -0.0065306288 1.3460228e-06 5.5256069e-06 6.1987338e-06 -7.6862721e-06 -0.0065306288 0 21392800 -0.0065306377 -0.0065306377 1.3123563e-06 5.3932721e-06 6.0505255e-06 -7.5067287e-06 -0.0065306377 0 21392900 -0.0065306464 -0.0065306464 1.2795308e-06 5.265398e-06 5.9073222e-06 -7.3341277e-06 -0.0065306464 0 21393000 -0.006530655 -0.006530655 1.247537e-06 5.1418112e-06 5.7689285e-06 -7.1681286e-06 -0.006530655 0 21393100 -0.0065306634 -0.0065306634 1.2163641e-06 5.0223457e-06 5.6351572e-06 -7.0084107e-06 -0.0065306634 0 21393200 -0.0065306716 -0.0065306716 1.1860001e-06 4.9068424e-06 5.5058293e-06 -6.8546714e-06 -0.0065306716 0 21393300 -0.0065306798 -0.0065306798 1.1564323e-06 4.795149e-06 5.3807733e-06 -6.7066254e-06 -0.0065306798 0 21393400 -0.0065306878 -0.0065306878 1.1276472e-06 4.6871197e-06 5.2598249e-06 -6.5640031e-06 -0.0065306878 0 21393500 -0.0065306956 -0.0065306956 1.0996305e-06 4.5826147e-06 5.1428271e-06 -6.4265504e-06 -0.0065306956 0 21393600 -0.0065307033 -0.0065307033 1.0723675e-06 4.4815002e-06 5.0296291e-06 -6.2940268e-06 -0.0065307033 0 21393700 -0.006530711 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8.37755e-07 3.6310639e-06 4.0776824e-06 -5.1954813e-06 -0.0065307749 0 21394700 -0.0065307815 -0.0065307815 8.1774569e-07 3.5598399e-06 3.9979627e-06 -5.1045656e-06 -0.0065307815 0 21394800 -0.0065307881 -0.0065307881 7.9830113e-07 3.4907715e-06 3.9206558e-06 -5.0165239e-06 -0.0065307881 0 21394900 -0.0065307946 -0.0065307946 7.7940613e-07 3.4237807e-06 3.8456744e-06 -4.9312367e-06 -0.0065307946 0 21395000 -0.006530801 -0.006530801 7.6104572e-07 3.3587929e-06 3.7729347e-06 -4.8485904e-06 -0.006530801 0 21395100 -0.0065308073 -0.0065308073 7.4320516e-07 3.2957363e-06 3.7023562e-06 -4.768477e-06 -0.0065308073 0 21395200 -0.0065308136 -0.0065308136 7.2587001e-07 3.234542e-06 3.6338618e-06 -4.6907938e-06 -0.0065308136 0 21395300 -0.0065308198 -0.0065308198 7.0902606e-07 3.1751439e-06 3.5673772e-06 -4.6154429e-06 -0.0065308198 0 21395400 -0.0065308259 -0.0065308259 6.9265942e-07 3.1174783e-06 3.5028313e-06 -4.5423314e-06 -0.0065308259 0 21395500 -0.006530832 -0.006530832 6.7675646e-07 3.0614843e-06 3.4401556e-06 -4.4713705e-06 -0.006530832 0 21395600 -0.006530838 -0.006530838 6.6130386e-07 3.0071032e-06 3.3792844e-06 -4.402476e-06 -0.006530838 0 21395700 -0.0065308439 -0.0065308439 6.462886e-07 2.9542785e-06 3.3201545e-06 -4.3355672e-06 -0.0065308439 0 21395800 -0.0065308498 -0.0065308498 6.3169798e-07 2.9029561e-06 3.2627052e-06 -4.2705674e-06 -0.0065308498 0 21395900 -0.0065308556 -0.0065308556 6.1751955e-07 2.853084e-06 3.2068782e-06 -4.2074036e-06 -0.0065308556 0 21396000 -0.0065308614 -0.0065308614 6.0374123e-07 2.8046119e-06 3.1526175e-06 -4.1460058e-06 -0.0065308614 0 21396100 -0.0065308671 -0.0065308671 5.903512e-07 2.7574919e-06 3.099869e-06 -4.0863074e-06 -0.0065308671 0 21396200 -0.0065308728 -0.0065308728 5.7733796e-07 2.7116776e-06 3.0485811e-06 -4.0282448e-06 -0.0065308728 0 21396300 -0.0065308784 -0.0065308784 5.646903e-07 2.6671245e-06 2.9987038e-06 -3.9717573e-06 -0.0065308784 0 21396400 -0.0065308839 -0.0065308839 5.5239734e-07 2.6237897e-06 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-0.0065310562 0 21400100 -0.0065310604 -0.0065310604 2.7093349e-07 1.5995198e-06 1.8027887e-06 -2.589508e-06 -0.0065310604 0 21400200 -0.0065310646 -0.0065310646 2.6648799e-07 1.5822349e-06 1.7834065e-06 -2.5661774e-06 -0.0065310646 0 21400300 -0.0065310687 -0.0065310687 2.6215087e-07 1.565306e-06 1.7644226e-06 -2.543276e-06 -0.0065310687 0 21400394 -0.0065310725 -0.0065310725 2.5817e-07 1.5497086e-06 1.7469308e-06 -2.5221294e-06 -0.0065310725 0 Loop time of 43.9707 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065303388642 -0.00653107249902 -0.00653107253985 Force two-norm initial, final = 4.47602e-05 6.38992e-06 Force max component initial, final = 4.25499e-05 1.33097e-06 Final line search alpha, max atom move = 1 1.33097e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96746 | 0.96746 | 0.96746 | 0.0 | 2.20 Output | 0.040039 | 0.040039 | 0.040039 | 0.0 | 0.09 Modify | 0.092251 | 0.092251 | 0.092251 | 0.0 | 0.21 Other | | 3.386 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21400394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21400394 -0.0065287368 -0.0065287368 0.0034413531 -0.0015863911 0.00016368871 0.011746762 -0.0065287368 0 21400400 -0.0065287412 -0.0065287412 0.001458558 -0.0017467817 -0.0005145894 0.0066370451 -0.0065287412 0 21400500 -0.0065287535 -0.0065287535 1.9997077e-06 5.0976542e-06 8.6252596e-06 -7.7237908e-06 -0.0065287535 0 21400600 -0.0065287635 -0.0065287635 1.94174e-06 7.5795949e-06 7.6870323e-06 -9.4414073e-06 -0.0065287635 0 21400700 -0.0065287731 -0.0065287731 1.8945104e-06 7.375066e-06 7.4705799e-06 -9.1621147e-06 -0.0065287731 0 21400800 -0.0065287825 -0.0065287825 1.8481053e-06 7.1730436e-06 7.2660246e-06 -8.8947521e-06 -0.0065287825 0 21400900 -0.0065287916 -0.0065287916 1.802551e-06 6.9782458e-06 7.0688108e-06 -8.6394037e-06 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21409200 -0.0065292197 -0.0065292197 2.7426569e-07 1.5224436e-06 1.5450803e-06 -2.2447269e-06 -0.0065292197 0 21409300 -0.0065292232 -0.0065292232 2.6955997e-07 1.5057112e-06 1.5281295e-06 -2.2251608e-06 -0.0065292232 0 21409400 -0.0065292267 -0.0065292267 2.6497167e-07 1.4893405e-06 1.5115448e-06 -2.2059702e-06 -0.0065292267 0 21409500 -0.0065292302 -0.0065292302 2.6049738e-07 1.473321e-06 1.4953157e-06 -2.1871445e-06 -0.0065292302 0 21409600 -0.0065292337 -0.0065292337 2.5613373e-07 1.4576425e-06 1.4794319e-06 -2.1686732e-06 -0.0065292337 0 21409700 -0.0065292372 -0.0065292372 2.5187752e-07 1.4422953e-06 1.4638835e-06 -2.1505462e-06 -0.0065292372 0 21409800 -0.0065292406 -0.0065292406 2.4772564e-07 1.42727e-06 1.4486609e-06 -2.1327539e-06 -0.0065292406 0 21409900 -0.0065292441 -0.0065292441 2.4367503e-07 1.4125573e-06 1.4337548e-06 -2.1152869e-06 -0.0065292441 0 21410000 -0.0065292475 -0.0065292475 2.3972278e-07 1.3981483e-06 1.4191563e-06 -2.0981363e-06 -0.0065292475 0 21410100 -0.0065292509 -0.0065292509 2.3586605e-07 1.3840347e-06 1.4048567e-06 -2.0812932e-06 -0.0065292509 0 21410200 -0.0065292542 -0.0065292542 2.321021e-07 1.3702079e-06 1.3908476e-06 -2.0647492e-06 -0.0065292542 0 21410300 -0.0065292576 -0.0065292576 2.2842826e-07 1.3566602e-06 1.3771209e-06 -2.0484963e-06 -0.0065292576 0 21410394 -0.0065292607 -0.0065292607 2.2505471e-07 1.3441727e-06 1.3644684e-06 -2.033477e-06 -0.0065292607 0 Loop time of 45.9547 on 1 procs for 10000 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652873678316 -0.00652926069525 -0.00652926072855 Force two-norm initial, final = 3.30609e-05 5.77044e-06 Force max component initial, final = 3.11252e-05 1.12819e-06 Final line search alpha, max atom move = 1 1.12819e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.388 | 41.388 | 41.388 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.04 | 1.04 | 1.04 | 0.0 | 2.26 Output | 0.0032315 | 0.0032315 | 0.0032315 | 0.0 | 0.01 Modify | 0.051317 | 0.051317 | 0.051317 | 0.0 | 0.11 Other | | 3.472 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21410394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21410394 -0.0065275175 -0.0065275175 0.0025993713 -0.00084587918 0.00026374585 0.0083802473 -0.0065275175 0 21410400 -0.0065275198 -0.0065275198 0.0011024299 -0.0010904681 -0.00031070026 0.0047084582 -0.0065275198 0 21410500 -0.0065275275 -0.0065275275 1.6121578e-06 4.0977096e-06 5.943685e-06 -5.2049211e-06 -0.0065275275 0 21410600 -0.0065275339 -0.0065275339 1.5649172e-06 5.7087635e-06 5.4173554e-06 -6.4313672e-06 -0.0065275339 0 21410700 -0.0065275402 -0.0065275402 1.5252158e-06 5.5636176e-06 5.2741541e-06 -6.2621244e-06 -0.0065275402 0 21410800 -0.0065275464 -0.0065275464 1.4864574e-06 5.4203947e-06 5.1384459e-06 -6.0994686e-06 -0.0065275464 0 21410900 -0.0065275524 -0.0065275524 1.4486341e-06 5.2820822e-06 5.0073979e-06 -5.9435779e-06 -0.0065275524 0 21411000 -0.0065275583 -0.0065275583 1.4117386e-06 5.1484993e-06 4.8808241e-06 -5.7941076e-06 -0.0065275583 0 21411100 -0.0065275641 -0.0065275641 1.3757618e-06 5.0194649e-06 4.7585534e-06 -5.6507329e-06 -0.0065275641 0 21411200 -0.0065275698 -0.0065275698 1.3406932e-06 4.8948053e-06 4.6404222e-06 -5.5131479e-06 -0.0065275698 0 21411300 -0.0065275753 -0.0065275753 1.3065209e-06 4.7743541e-06 4.5262734e-06 -5.3810648e-06 -0.0065275753 0 21411400 -0.0065275808 -0.0065275808 1.2732321e-06 4.6579517e-06 4.4159564e-06 -5.2542118e-06 -0.0065275808 0 21411500 -0.0065275862 -0.0065275862 1.2408129e-06 4.5454451e-06 4.3093265e-06 -5.132333e-06 -0.0065275862 0 21411600 -0.0065275914 -0.0065275914 1.2092486e-06 4.4366874e-06 4.2062453e-06 -5.0151868e-06 -0.0065275914 0 21411700 -0.0065275966 -0.0065275966 1.178524e-06 4.3315378e-06 4.1065797e-06 -4.9025454e-06 -0.0065275966 0 21411800 -0.0065276017 -0.0065276017 1.1486232e-06 4.2298612e-06 4.010202e-06 -4.7941937e-06 -0.0065276017 0 21411900 -0.0065276067 -0.0065276067 1.1195299e-06 4.131528e-06 3.91699e-06 -4.6899282e-06 -0.0065276067 0 21412000 -0.0065276117 -0.0065276117 1.0912275e-06 4.0364138e-06 3.8268259e-06 -4.589557e-06 -0.0065276117 0 21412100 -0.0065276166 -0.0065276166 1.0636992e-06 3.9443991e-06 3.7395969e-06 -4.4928985e-06 -0.0065276166 0 21412200 -0.0065276214 -0.0065276214 1.0369277e-06 3.8553693e-06 3.6551949e-06 -4.3997811e-06 -0.0065276214 0 21412300 -0.0065276261 -0.0065276261 1.010896e-06 3.7692145e-06 3.5735156e-06 -4.3100421e-06 -0.0065276261 0 21412400 -0.0065276308 -0.0065276308 9.8558675e-07 3.6858289e-06 3.4944592e-06 -4.2235279e-06 -0.0065276308 0 21412500 -0.0065276354 -0.0065276354 9.6098276e-07 3.6051112e-06 3.41793e-06 -4.1400929e-06 -0.0065276354 0 21412600 -0.00652764 -0.00652764 9.3706681e-07 3.5269639e-06 3.3438356e-06 -4.059599e-06 -0.00652764 0 21412700 -0.0065276445 -0.0065276445 9.1382181e-07 3.4512934e-06 3.2720876e-06 -3.9819156e-06 -0.0065276445 0 21412800 -0.0065276489 -0.0065276489 8.9123076e-07 3.3780098e-06 3.2026011e-06 -3.9069186e-06 -0.0065276489 0 21412900 -0.0065276534 -0.0065276534 8.6927686e-07 3.3070269e-06 3.1352943e-06 -3.8344906e-06 -0.0065276534 0 21413000 -0.0065276577 -0.0065276577 8.4794345e-07 3.2382616e-06 3.0700887e-06 -3.76452e-06 -0.0065276577 0 21413100 -0.006527662 -0.006527662 8.2721413e-07 3.1716342e-06 3.006909e-06 -3.6969008e-06 -0.006527662 0 21413200 -0.0065276663 -0.0065276663 8.0707271e-07 3.1070681e-06 2.9456826e-06 -3.6315326e-06 -0.0065276663 0 21413300 -0.0065276705 -0.0065276705 7.8750327e-07 3.0444898e-06 2.8863398e-06 -3.5683198e-06 -0.0065276705 0 21413400 -0.0065276747 -0.0065276747 7.6849012e-07 2.9838283e-06 2.8288137e-06 -3.5071717e-06 -0.0065276747 0 21413500 -0.0065276788 -0.0065276788 7.5001791e-07 2.9250157e-06 2.7730399e-06 -3.4480019e-06 -0.0065276788 0 21413600 -0.0065276829 -0.0065276829 7.3207152e-07 2.8679865e-06 2.7189564e-06 -3.3907284e-06 -0.0065276829 0 21413700 -0.006527687 -0.006527687 7.1463618e-07 2.8126779e-06 2.6665037e-06 -3.3352731e-06 -0.006527687 0 21413800 -0.006527691 -0.006527691 6.9769742e-07 2.7590294e-06 2.6156245e-06 -3.2815617e-06 -0.006527691 0 21413900 -0.006527695 -0.006527695 6.8124104e-07 2.7069827e-06 2.5662638e-06 -3.2295235e-06 -0.006527695 0 21414000 -0.0065276989 -0.0065276989 6.6525322e-07 2.656482e-06 2.5183686e-06 -3.179091e-06 -0.0065276989 0 21414100 -0.0065277028 -0.0065277028 6.4972041e-07 2.6074734e-06 2.4718878e-06 -3.1302e-06 -0.0065277028 0 21414200 -0.0065277067 -0.0065277067 6.346294e-07 2.5599051e-06 2.4267725e-06 -3.0827895e-06 -0.0065277067 0 21414300 -0.0065277106 -0.0065277106 6.1996731e-07 2.5137274e-06 2.3829755e-06 -3.036801e-06 -0.0065277106 0 21414400 -0.0065277144 -0.0065277144 6.0572157e-07 2.4688922e-06 2.3404514e-06 -2.9921789e-06 -0.0065277144 0 21414500 -0.0065277182 -0.0065277182 5.9187991e-07 2.4253534e-06 2.2991564e-06 -2.9488701e-06 -0.0065277182 0 21414600 -0.0065277219 -0.0065277219 5.7843042e-07 2.3830667e-06 2.2590486e-06 -2.906824e-06 -0.0065277219 0 21414700 -0.0065277257 -0.0065277257 5.6536145e-07 2.3419893e-06 2.2200873e-06 -2.8659923e-06 -0.0065277257 0 21414800 -0.0065277294 -0.0065277294 5.5266172e-07 2.30208e-06 2.1822337e-06 -2.8263286e-06 -0.0065277294 0 21414900 -0.006527733 -0.006527733 5.403202e-07 2.2632993e-06 2.1454503e-06 -2.7877889e-06 -0.006527733 0 21415000 -0.0065277367 -0.0065277367 5.283262e-07 2.225609e-06 2.1097008e-06 -2.7503312e-06 -0.0065277367 0 21415100 -0.0065277403 -0.0065277403 5.166693e-07 2.1889723e-06 2.0749505e-06 -2.7139149e-06 -0.0065277403 0 21415200 -0.0065277439 -0.0065277439 5.0533939e-07 2.153354e-06 2.0411659e-06 -2.6785018e-06 -0.0065277439 0 21415300 -0.0065277475 -0.0065277475 4.9432664e-07 2.11872e-06 2.0083147e-06 -2.6440547e-06 -0.0065277475 0 21415400 -0.006527751 -0.006527751 4.8362151e-07 2.0850374e-06 1.9763658e-06 -2.6105387e-06 -0.006527751 0 21415500 -0.0065277546 -0.0065277546 4.7321472e-07 2.0522747e-06 1.9452893e-06 -2.5779198e-06 -0.0065277546 0 21415600 -0.0065277581 -0.0065277581 4.6309726e-07 2.0204013e-06 1.9150562e-06 -2.5461657e-06 -0.0065277581 0 21415700 -0.0065277615 -0.0065277615 4.5326043e-07 1.9893881e-06 1.8856389e-06 -2.5152457e-06 -0.0065277615 0 21415800 -0.006527765 -0.006527765 4.436957e-07 1.9592066e-06 1.8570105e-06 -2.48513e-06 -0.006527765 0 21415900 -0.0065277684 -0.0065277684 4.3439486e-07 1.9298297e-06 1.8291452e-06 -2.4557902e-06 -0.0065277684 0 21416000 -0.0065277719 -0.0065277719 4.2534993e-07 1.901231e-06 1.802018e-06 -2.4271992e-06 -0.0065277719 0 21416100 -0.0065277753 -0.0065277753 4.1655318e-07 1.8733854e-06 1.7756051e-06 -2.3993309e-06 -0.0065277753 0 21416200 -0.0065277786 -0.0065277786 4.0799708e-07 1.8462684e-06 1.7498832e-06 -2.3721603e-06 -0.0065277786 0 21416300 -0.006527782 -0.006527782 3.9967437e-07 1.8198564e-06 1.7248301e-06 -2.3456635e-06 -0.006527782 0 21416400 -0.0065277853 -0.0065277853 3.9157797e-07 1.7941269e-06 1.7004243e-06 -2.3198173e-06 -0.0065277853 0 21416500 -0.0065277886 -0.0065277886 3.8370105e-07 1.7690579e-06 1.6766451e-06 -2.2945998e-06 -0.0065277886 0 21416600 -0.0065277919 -0.0065277919 3.7603698e-07 1.7446283e-06 1.6534724e-06 -2.2699898e-06 -0.0065277919 0 21416700 -0.0065277952 -0.0065277952 3.6857932e-07 1.7208178e-06 1.630887e-06 -2.2459669e-06 -0.0065277952 0 21416800 -0.0065277985 -0.0065277985 3.6132185e-07 1.6976069e-06 1.6088703e-06 -2.2225116e-06 -0.0065277985 0 21416900 -0.0065278017 -0.0065278017 3.5425851e-07 1.6749764e-06 1.5874042e-06 -2.1996051e-06 -0.0065278017 0 21417000 -0.0065278049 -0.0065278049 3.4738349e-07 1.6529083e-06 1.5664716e-06 -2.1772295e-06 -0.0065278049 0 21417100 -0.0065278081 -0.0065278081 3.4069109e-07 1.631385e-06 1.5460558e-06 -2.1553675e-06 -0.0065278081 0 21417200 -0.0065278113 -0.0065278113 3.3417584e-07 1.6103892e-06 1.5261405e-06 -2.1340023e-06 -0.0065278113 0 21417300 -0.0065278145 -0.0065278145 3.2783241e-07 1.5899049e-06 1.5067103e-06 -2.1131179e-06 -0.0065278145 0 21417400 -0.0065278176 -0.0065278176 3.2165565e-07 1.5699159e-06 1.4877501e-06 -2.0926991e-06 -0.0065278176 0 21417500 -0.0065278208 -0.0065278208 3.1564057e-07 1.5504072e-06 1.4692455e-06 -2.072731e-06 -0.0065278208 0 21417600 -0.0065278239 -0.0065278239 3.0978234e-07 1.5313639e-06 1.4511824e-06 -2.0531993e-06 -0.0065278239 0 21417700 -0.006527827 -0.006527827 3.0407627e-07 1.5127718e-06 1.4335474e-06 -2.0340904e-06 -0.006527827 0 21417800 -0.0065278301 -0.0065278301 2.9851783e-07 1.4946171e-06 1.4163274e-06 -2.015391e-06 -0.0065278301 0 21417900 -0.0065278331 -0.0065278331 2.9310263e-07 1.4768867e-06 1.3995098e-06 -1.9970886e-06 -0.0065278331 0 21418000 -0.0065278362 -0.0065278362 2.878264e-07 1.4595676e-06 1.3830825e-06 -1.9791708e-06 -0.0065278362 0 21418100 -0.0065278392 -0.0065278392 2.8268505e-07 1.4426474e-06 1.3670337e-06 -1.961626e-06 -0.0065278392 0 21418200 -0.0065278423 -0.0065278423 2.7767458e-07 1.4261143e-06 1.3513521e-06 -1.9444427e-06 -0.0065278423 0 21418300 -0.0065278453 -0.0065278453 2.727911e-07 1.4099566e-06 1.3360267e-06 -1.9276101e-06 -0.0065278453 0 21418400 -0.0065278483 -0.0065278483 2.680309e-07 1.3941633e-06 1.321047e-06 -1.9111176e-06 -0.0065278483 0 21418500 -0.0065278512 -0.0065278512 2.6339035e-07 1.3787235e-06 1.3064026e-06 -1.8949551e-06 -0.0065278512 0 21418600 -0.0065278542 -0.0065278542 2.5886593e-07 1.3636268e-06 1.2920838e-06 -1.8791128e-06 -0.0065278542 0 21418700 -0.0065278572 -0.0065278572 2.5445425e-07 1.3488631e-06 1.278081e-06 -1.8635814e-06 -0.0065278572 0 21418800 -0.0065278601 -0.0065278601 2.5015201e-07 1.3344227e-06 1.2643849e-06 -1.8483516e-06 -0.0065278601 0 21418900 -0.006527863 -0.006527863 2.4595603e-07 1.3202962e-06 1.2509867e-06 -1.8334148e-06 -0.006527863 0 21419000 -0.0065278659 -0.0065278659 2.4186323e-07 1.3064746e-06 1.2378776e-06 -1.8187625e-06 -0.0065278659 0 21419100 -0.0065278688 -0.0065278688 2.378706e-07 1.2929489e-06 1.2250494e-06 -1.8043865e-06 -0.0065278688 0 21419200 -0.0065278717 -0.0065278717 2.3397526e-07 1.2797108e-06 1.212494e-06 -1.790279e-06 -0.0065278717 0 21419300 -0.0065278746 -0.0065278746 2.3017438e-07 1.2667519e-06 1.2002036e-06 -1.7764324e-06 -0.0065278746 0 21419400 -0.0065278774 -0.0065278774 2.2646529e-07 1.2540644e-06 1.1881707e-06 -1.7628392e-06 -0.0065278774 0 21419500 -0.0065278803 -0.0065278803 2.228453e-07 1.2416406e-06 1.1763879e-06 -1.7494926e-06 -0.0065278803 0 21419600 -0.0065278831 -0.0065278831 2.1931191e-07 1.229473e-06 1.1648483e-06 -1.7363855e-06 -0.0065278831 0 21419700 -0.0065278859 -0.0065278859 2.1586263e-07 1.2175544e-06 1.1535449e-06 -1.7235115e-06 -0.0065278859 0 21419800 -0.0065278887 -0.0065278887 2.1249506e-07 1.205878e-06 1.1424712e-06 -1.710864e-06 -0.0065278887 0 21419900 -0.0065278915 -0.0065278915 2.092069e-07 1.1944368e-06 1.1316209e-06 -1.698437e-06 -0.0065278915 0 21420000 -0.0065278943 -0.0065278943 2.0599589e-07 1.1832245e-06 1.1209877e-06 -1.6862246e-06 -0.0065278943 0 21420100 -0.006527897 -0.006527897 2.0285986e-07 1.1722348e-06 1.1105656e-06 -1.6742208e-06 -0.006527897 0 21420200 -0.0065278998 -0.0065278998 1.9979672e-07 1.1614615e-06 1.1003489e-06 -1.6624202e-06 -0.0065278998 0 21420300 -0.0065279025 -0.0065279025 1.968044e-07 1.1508986e-06 1.0903319e-06 -1.6508174e-06 -0.0065279025 0 21420394 -0.0065279051 -0.0065279051 1.9405443e-07 1.1411564e-06 1.0810932e-06 -1.6400864e-06 -0.0065279051 0 Loop time of 46.1609 on 1 procs for 10000 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652751752966 -0.00652790507589 -0.00652790510313 Force two-norm initial, final = 2.38075e-05 5.21885e-06 Force max component initial, final = 2.22109e-05 9.91609e-07 Final line search alpha, max atom move = 1 9.91609e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.61 | 41.61 | 41.61 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95773 | 0.95773 | 0.95773 | 0.0 | 2.07 Output | 0.084922 | 0.084922 | 0.084922 | 0.0 | 0.18 Modify | 0.092203 | 0.092203 | 0.092203 | 0.0 | 0.20 Other | | 3.416 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21420394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21420394 -0.0065269455 -0.0065269455 0.0014463609 -0.0006856223 8.8406943e-05 0.0049362981 -0.0065269455 0 21420400 -0.0065269464 -0.0065269464 0.00061414352 -0.0007465261 -0.00020324783 0.0027922045 -0.0065269464 0 21420500 -0.0065269509 -0.0065269509 1.0839833e-06 2.6248335e-06 3.7801793e-06 -3.1530628e-06 -0.0065269509 0 21420600 -0.0065269548 -0.0065269548 1.0525735e-06 3.6990525e-06 3.375643e-06 -3.916975e-06 -0.0065269548 0 21420700 -0.0065269587 -0.0065269587 1.0256847e-06 3.6145165e-06 3.294682e-06 -3.8321444e-06 -0.0065269587 0 21420800 -0.0065269626 -0.0065269626 9.9953842e-07 3.5306213e-06 3.2181666e-06 -3.7501726e-06 -0.0065269626 0 21420900 -0.0065269664 -0.0065269664 9.7411659e-07 3.4494505e-06 3.1441423e-06 -3.671243e-06 -0.0065269664 0 21421000 -0.0065269702 -0.0065269702 9.4940244e-07 3.3709104e-06 3.0725133e-06 -3.5952164e-06 -0.0065269702 0 21421100 -0.0065269739 -0.0065269739 9.2537916e-07 3.294905e-06 3.0031928e-06 -3.5219603e-06 -0.0065269739 0 21421200 -0.0065269775 -0.0065269775 9.0203002e-07 3.2213426e-06 2.9360972e-06 -3.4513498e-06 -0.0065269775 0 21421300 -0.0065269812 -0.0065269812 8.7933833e-07 3.1501347e-06 2.8711463e-06 -3.3832661e-06 -0.0065269812 0 21421400 -0.0065269847 -0.0065269847 8.5728755e-07 3.0811965e-06 2.808263e-06 -3.3175968e-06 -0.0065269847 0 21421500 -0.0065269883 -0.0065269883 8.3586128e-07 3.0144461e-06 2.7473729e-06 -3.2542352e-06 -0.0065269883 0 21421600 -0.0065269918 -0.0065269918 8.150433e-07 2.9498053e-06 2.6884049e-06 -3.1930803e-06 -0.0065269918 0 21421700 -0.0065269952 -0.0065269952 7.9481759e-07 2.8871984e-06 2.6312903e-06 -3.134036e-06 -0.0065269952 0 21421800 -0.0065269986 -0.0065269986 7.7516833e-07 2.8265529e-06 2.5759632e-06 -3.077011e-06 -0.0065269986 0 21421900 -0.006527002 -0.006527002 7.5608e-07 2.767799e-06 2.52236e-06 -3.021919e-06 -0.006527002 0 21422000 -0.0065270054 -0.0065270054 7.3753727e-07 2.7108696e-06 2.4704197e-06 -2.9686775e-06 -0.0065270054 0 21422100 -0.0065270087 -0.0065270087 7.1952514e-07 2.6557002e-06 2.4200837e-06 -2.9172085e-06 -0.0065270087 0 21422200 -0.006527012 -0.006527012 7.0202883e-07 2.6022285e-06 2.3712954e-06 -2.8674375e-06 -0.006527012 0 21422300 -0.0065270153 -0.0065270153 6.8503391e-07 2.550395e-06 2.3240005e-06 -2.8192938e-06 -0.0065270153 0 21422400 -0.0065270185 -0.0065270185 6.6852617e-07 2.500142e-06 2.2781467e-06 -2.7727102e-06 -0.0065270185 0 21422500 -0.0065270217 -0.0065270217 6.5249179e-07 2.4514144e-06 2.2336836e-06 -2.7276226e-06 -0.0065270217 0 21422600 -0.0065270249 -0.0065270249 6.3691719e-07 2.4041588e-06 2.1905629e-06 -2.6839701e-06 -0.0065270249 0 21422700 -0.0065270281 -0.0065270281 6.2178914e-07 2.3583241e-06 2.1487378e-06 -2.6416944e-06 -0.0065270281 0 21422800 -0.0065270312 -0.0065270312 6.0709467e-07 2.3138609e-06 2.1081635e-06 -2.6007404e-06 -0.0065270312 0 21422900 -0.0065270343 -0.0065270343 5.9282116e-07 2.2707218e-06 2.0687968e-06 -2.5610552e-06 -0.0065270343 0 21423000 -0.0065270374 -0.0065270374 5.789563e-07 2.2288612e-06 2.0305962e-06 -2.5225885e-06 -0.0065270374 0 21423100 -0.0065270405 -0.0065270405 5.6548807e-07 2.188235e-06 1.9935215e-06 -2.4852923e-06 -0.0065270405 0 21423200 -0.0065270435 -0.0065270435 5.5240477e-07 2.148801e-06 1.9575342e-06 -2.4491209e-06 -0.0065270435 0 21423300 -0.0065270465 -0.0065270465 5.3969498e-07 2.1105183e-06 1.9225972e-06 -2.4140305e-06 -0.0065270465 0 21423400 -0.0065270495 -0.0065270495 5.2734762e-07 2.0733476e-06 1.8886747e-06 -2.3799795e-06 -0.0065270495 0 21423500 -0.0065270525 -0.0065270525 5.1535188e-07 2.0372513e-06 1.8557323e-06 -2.346928e-06 -0.0065270525 0 21423600 -0.0065270555 -0.0065270555 5.0369724e-07 2.0021928e-06 1.8237368e-06 -2.3148379e-06 -0.0065270555 0 21423700 -0.0065270584 -0.0065270584 4.923735e-07 1.9681372e-06 1.7926561e-06 -2.2836728e-06 -0.0065270584 0 21423800 -0.0065270613 -0.0065270613 4.813707e-07 1.9350505e-06 1.7624597e-06 -2.253398e-06 -0.0065270613 0 21423900 -0.0065270643 -0.0065270643 4.7067919e-07 1.9029002e-06 1.7331177e-06 -2.2239803e-06 -0.0065270643 0 21424000 -0.0065270671 -0.0065270671 4.6028958e-07 1.8716551e-06 1.7046015e-06 -2.1953879e-06 -0.0065270671 0 21424100 -0.00652707 -0.00652707 4.5019278e-07 1.8412848e-06 1.6768837e-06 -2.1675902e-06 -0.00652707 0 21424200 -0.0065270729 -0.0065270729 4.4037991e-07 1.8117603e-06 1.6499377e-06 -2.1405583e-06 -0.0065270729 0 21424300 -0.0065270757 -0.0065270757 4.3084238e-07 1.7830534e-06 1.6237379e-06 -2.1142642e-06 -0.0065270757 0 21424400 -0.0065270785 -0.0065270785 4.2157186e-07 1.7551372e-06 1.5982596e-06 -2.0886813e-06 -0.0065270785 0 21424500 -0.0065270813 -0.0065270813 4.1256025e-07 1.7279856e-06 1.5734791e-06 -2.063784e-06 -0.0065270813 0 21424600 -0.0065270841 -0.0065270841 4.0379968e-07 1.7015733e-06 1.5493735e-06 -2.0395478e-06 -0.0065270841 0 21424700 -0.0065270869 -0.0065270869 3.9528255e-07 1.6758763e-06 1.5259206e-06 -2.0159492e-06 -0.0065270869 0 21424800 -0.0065270897 -0.0065270897 3.8700147e-07 1.650871e-06 1.5030992e-06 -1.9929658e-06 -0.0065270897 0 21424900 -0.0065270924 -0.0065270924 3.7894924e-07 1.6265351e-06 1.4808886e-06 -1.970576e-06 -0.0065270924 0 21425000 -0.0065270951 -0.0065270951 3.7111894e-07 1.6028468e-06 1.4592692e-06 -1.9487591e-06 -0.0065270951 0 21425100 -0.0065270978 -0.0065270978 3.6350383e-07 1.579785e-06 1.4382217e-06 -1.9274953e-06 -0.0065270978 0 21425200 -0.0065271005 -0.0065271005 3.5609736e-07 1.5573297e-06 1.4177278e-06 -1.9067655e-06 -0.0065271005 0 21425300 -0.0065271032 -0.0065271032 3.488932e-07 1.5354614e-06 1.3977697e-06 -1.8865515e-06 -0.0065271032 0 21425400 -0.0065271059 -0.0065271059 3.4188523e-07 1.5141612e-06 1.3783302e-06 -1.8668357e-06 -0.0065271059 0 21425500 -0.0065271086 -0.0065271086 3.3506748e-07 1.4934109e-06 1.3593928e-06 -1.8476013e-06 -0.0065271086 0 21425600 -0.0065271112 -0.0065271112 3.284342e-07 1.4731932e-06 1.3409415e-06 -1.8288321e-06 -0.0065271112 0 21425700 -0.0065271139 -0.0065271139 3.2197979e-07 1.4534911e-06 1.3229609e-06 -1.8105126e-06 -0.0065271139 0 21425800 -0.0065271165 -0.0065271165 3.1569887e-07 1.4342883e-06 1.3054362e-06 -1.7926279e-06 -0.0065271165 0 21425900 -0.0065271191 -0.0065271191 3.0958616e-07 1.4155691e-06 1.288353e-06 -1.7751636e-06 -0.0065271191 0 21426000 -0.0065271217 -0.0065271217 3.036366e-07 1.3973183e-06 1.2716974e-06 -1.758106e-06 -0.0065271217 0 21426100 -0.0065271243 -0.0065271243 2.9784527e-07 1.3795213e-06 1.2554562e-06 -1.7414417e-06 -0.0065271243 0 21426200 -0.0065271269 -0.0065271269 2.922074e-07 1.362164e-06 1.2396163e-06 -1.7251581e-06 -0.0065271269 0 21426300 -0.0065271294 -0.0065271294 2.8671838e-07 1.3452326e-06 1.2241653e-06 -1.7092428e-06 -0.0065271294 0 21426400 -0.006527132 -0.006527132 2.8137373e-07 1.328714e-06 1.2090913e-06 -1.6936841e-06 -0.006527132 0 21426500 -0.0065271345 -0.0065271345 2.7616915e-07 1.3125955e-06 1.1943825e-06 -1.6784706e-06 -0.0065271345 0 21426600 -0.006527137 -0.006527137 2.7110041e-07 1.2968648e-06 1.1800279e-06 -1.6635915e-06 -0.006527137 0 21426700 -0.0065271396 -0.0065271396 2.6616345e-07 1.2815101e-06 1.1660164e-06 -1.6490361e-06 -0.0065271396 0 21426800 -0.0065271421 -0.0065271421 2.6135437e-07 1.2665198e-06 1.1523378e-06 -1.6347944e-06 -0.0065271421 0 21426900 -0.0065271446 -0.0065271446 2.5666932e-07 1.2518828e-06 1.1389818e-06 -1.6208566e-06 -0.0065271446 0 21427000 -0.006527147 -0.006527147 2.5210465e-07 1.2375886e-06 1.1259387e-06 -1.6072134e-06 -0.006527147 0 21427100 -0.0065271495 -0.0065271495 2.4765677e-07 1.2236268e-06 1.1131992e-06 -1.5938557e-06 -0.0065271495 0 21427200 -0.006527152 -0.006527152 2.433222e-07 1.2099873e-06 1.100754e-06 -1.5807747e-06 -0.006527152 0 21427300 -0.0065271544 -0.0065271544 2.3909762e-07 1.1966606e-06 1.0885943e-06 -1.5679621e-06 -0.0065271544 0 21427400 -0.0065271569 -0.0065271569 2.3497978e-07 1.1836373e-06 1.0767118e-06 -1.5554098e-06 -0.0065271569 0 21427500 -0.0065271593 -0.0065271593 2.3096553e-07 1.1709084e-06 1.0650981e-06 -1.5431099e-06 -0.0065271593 0 21427600 -0.0065271617 -0.0065271617 2.2705183e-07 1.1584653e-06 1.0537452e-06 -1.531055e-06 -0.0065271617 0 21427700 -0.0065271641 -0.0065271641 2.2323573e-07 1.1462994e-06 1.0426456e-06 -1.5192378e-06 -0.0065271641 0 21427800 -0.0065271665 -0.0065271665 2.195144e-07 1.1344027e-06 1.0317918e-06 -1.5076513e-06 -0.0065271665 0 21427900 -0.0065271689 -0.0065271689 2.1588504e-07 1.1227673e-06 1.0211766e-06 -1.4962888e-06 -0.0065271689 0 21428000 -0.0065271713 -0.0065271713 2.1234499e-07 1.1113856e-06 1.010793e-06 -1.4851437e-06 -0.0065271713 0 21428100 -0.0065271737 -0.0065271737 2.0889165e-07 1.1002502e-06 1.0006345e-06 -1.4742097e-06 -0.0065271737 0 21428200 -0.0065271761 -0.0065271761 2.0552253e-07 1.0893541e-06 9.9069433e-07 -1.4634808e-06 -0.0065271761 0 21428300 -0.0065271784 -0.0065271784 2.0223519e-07 1.0786903e-06 9.8096639e-07 -1.4529511e-06 -0.0065271784 0 21428400 -0.0065271808 -0.0065271808 1.9902725e-07 1.0682522e-06 9.7144456e-07 -1.442615e-06 -0.0065271808 0 21428500 -0.0065271831 -0.0065271831 1.9589647e-07 1.0580335e-06 9.6212298e-07 -1.432467e-06 -0.0065271831 0 21428600 -0.0065271854 -0.0065271854 1.928406e-07 1.0480277e-06 9.5299595e-07 -1.4225019e-06 -0.0065271854 0 21428700 -0.0065271877 -0.0065271877 1.8985752e-07 1.038229e-06 9.4405799e-07 -1.4127144e-06 -0.0065271877 0 21428800 -0.00652719 -0.00652719 1.8694516e-07 1.0286316e-06 9.3530377e-07 -1.4030998e-06 -0.00652719 0 21428900 -0.0065271923 -0.0065271923 1.8410151e-07 1.0192296e-06 9.2672814e-07 -1.3936533e-06 -0.0065271923 0 21429000 -0.0065271946 -0.0065271946 1.8132462e-07 1.0100179e-06 9.1832615e-07 -1.3843702e-06 -0.0065271946 0 21429100 -0.0065271969 -0.0065271969 1.7861259e-07 1.0009909e-06 9.1009293e-07 -1.3752461e-06 -0.0065271969 0 21429200 -0.0065271992 -0.0065271992 1.7596361e-07 9.9214368e-07 9.0202385e-07 -1.3662767e-06 -0.0065271992 0 21429300 -0.0065272015 -0.0065272015 1.7337591e-07 9.8347125e-07 8.9411439e-07 -1.3574579e-06 -0.0065272015 0 21429400 -0.0065272037 -0.0065272037 1.7084777e-07 9.7496881e-07 8.8636016e-07 -1.3487857e-06 -0.0065272037 0 21429500 -0.006527206 -0.006527206 1.6837752e-07 9.6663174e-07 8.7875695e-07 -1.3402561e-06 -0.006527206 0 21429600 -0.0065272082 -0.0065272082 1.6596356e-07 9.5845552e-07 8.7130062e-07 -1.3318655e-06 -0.0065272082 0 21429700 -0.0065272104 -0.0065272104 1.6360433e-07 9.5043584e-07 8.6398724e-07 -1.3236101e-06 -0.0065272104 0 21429800 -0.0065272127 -0.0065272127 1.6129831e-07 9.4256846e-07 8.5681295e-07 -1.3154865e-06 -0.0065272127 0 21429900 -0.0065272149 -0.0065272149 1.5904405e-07 9.3484933e-07 8.4977403e-07 -1.3074912e-06 -0.0065272149 0 21430000 -0.0065272171 -0.0065272171 1.5684011e-07 9.2727447e-07 8.4286687e-07 -1.299621e-06 -0.0065272171 0 21430100 -0.0065272193 -0.0065272193 1.5468511e-07 9.1984007e-07 8.3608797e-07 -1.2918727e-06 -0.0065272193 0 21430200 -0.0065272215 -0.0065272215 1.5257773e-07 9.1254243e-07 8.2943394e-07 -1.2842432e-06 -0.0065272215 0 21430300 -0.0065272237 -0.0065272237 1.5051666e-07 9.0537794e-07 8.2290151e-07 -1.2767295e-06 -0.0065272237 0 21430394 -0.0065272257 -0.0065272257 1.4862037e-07 8.9876162e-07 8.1686906e-07 -1.2697696e-06 -0.0065272257 0 Loop time of 43.9176 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652694553955 -0.00652722567837 -0.00652722570009 Force two-norm initial, final = 1.46847e-05 4.66055e-06 Force max component initial, final = 1.30858e-05 8.54351e-07 Final line search alpha, max atom move = 1 8.54351e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.733 | 39.733 | 39.733 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96998 | 0.96998 | 0.96998 | 0.0 | 2.21 Output | 0.023828 | 0.023828 | 0.023828 | 0.0 | 0.05 Modify | 0.010715 | 0.010715 | 0.010715 | 0.0 | 0.02 Other | | 3.18 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21430394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21430394 -0.0065270117 -0.0065270117 0.00033012533 -0.00058659703 -4.5791091e-05 0.0016227641 -0.0065270117 0 21430400 -0.0065270119 -0.0065270119 0.00014073193 -0.00045245158 -7.2902883e-05 0.00094755027 -0.0065270119 0 21430500 -0.0065270144 -0.0065270144 4.6055968e-07 1.0702115e-06 1.9302636e-06 -1.6187961e-06 -0.0065270144 0 21430600 -0.0065270168 -0.0065270168 4.4840948e-07 1.7152508e-06 1.5398428e-06 -1.9098652e-06 -0.0065270168 0 21430700 -0.0065270191 -0.0065270191 4.3784971e-07 1.686217e-06 1.5110553e-06 -1.8837232e-06 -0.0065270191 0 21430800 -0.0065270215 -0.0065270215 4.2759927e-07 1.6566043e-06 1.4844385e-06 -1.858245e-06 -0.0065270215 0 21430900 -0.0065270239 -0.0065270239 4.1764833e-07 1.6278601e-06 1.4586094e-06 -1.8335245e-06 -0.0065270239 0 21431000 -0.0065270262 -0.0065270262 4.0798773e-07 1.5999587e-06 1.4335374e-06 -1.8095329e-06 -0.0065270262 0 21431100 -0.0065270285 -0.0065270285 3.9860859e-07 1.5728714e-06 1.409197e-06 -1.7862426e-06 -0.0065270285 0 21431200 -0.0065270308 -0.0065270308 3.8950227e-07 1.5465708e-06 1.3855632e-06 -1.7636272e-06 -0.0065270308 0 21431300 -0.0065270331 -0.0065270331 3.806604e-07 1.5210302e-06 1.3626124e-06 -1.7416614e-06 -0.0065270331 0 21431400 -0.0065270354 -0.0065270354 3.7207482e-07 1.4962239e-06 1.3403215e-06 -1.7203209e-06 -0.0065270354 0 21431500 -0.0065270377 -0.0065270377 3.6373766e-07 1.4721274e-06 1.3186683e-06 -1.6995828e-06 -0.0065270377 0 21431600 -0.00652704 -0.00652704 3.5564124e-07 1.4487169e-06 1.2976316e-06 -1.6794247e-06 -0.00652704 0 21431700 -0.0065270422 -0.0065270422 3.4777812e-07 1.4259693e-06 1.2771906e-06 -1.6598256e-06 -0.0065270422 0 21431800 -0.0065270445 -0.0065270445 3.401411e-07 1.4038627e-06 1.2573257e-06 -1.6407651e-06 -0.0065270445 0 21431900 -0.0065270467 -0.0065270467 3.3272318e-07 1.3823757e-06 1.2380175e-06 -1.6222237e-06 -0.0065270467 0 21432000 -0.0065270489 -0.0065270489 3.2551756e-07 1.3614876e-06 1.2192477e-06 -1.6041827e-06 -0.0065270489 0 21432100 -0.0065270512 -0.0065270512 3.1851768e-07 1.3411788e-06 1.2009985e-06 -1.5866243e-06 -0.0065270512 0 21432200 -0.0065270534 -0.0065270534 3.1171717e-07 1.3214301e-06 1.1832528e-06 -1.5695314e-06 -0.0065270534 0 21432300 -0.0065270556 -0.0065270556 3.0510985e-07 1.3022231e-06 1.1659939e-06 -1.5528875e-06 -0.0065270556 0 21432400 -0.0065270577 -0.0065270577 2.9868972e-07 1.28354e-06 1.1492059e-06 -1.5366767e-06 -0.0065270577 0 21432500 -0.0065270599 -0.0065270599 2.9245099e-07 1.2653637e-06 1.1328734e-06 -1.5208841e-06 -0.0065270599 0 21432600 -0.0065270621 -0.0065270621 2.8638804e-07 1.2476776e-06 1.1169816e-06 -1.505495e-06 -0.0065270621 0 21432700 -0.0065270642 -0.0065270642 2.8049543e-07 1.2304658e-06 1.1015161e-06 -1.4904955e-06 -0.0065270642 0 21432800 -0.0065270664 -0.0065270664 2.7476787e-07 1.2137128e-06 1.0864631e-06 -1.4758723e-06 -0.0065270664 0 21432900 -0.0065270685 -0.0065270685 2.6920026e-07 1.1974039e-06 1.0718093e-06 -1.4616125e-06 -0.0065270685 0 21433000 -0.0065270707 -0.0065270707 2.6378766e-07 1.1815248e-06 1.0575418e-06 -1.4477037e-06 -0.0065270707 0 21433100 -0.0065270728 -0.0065270728 2.5852526e-07 1.1660616e-06 1.0436482e-06 -1.434134e-06 -0.0065270728 0 21433200 -0.0065270749 -0.0065270749 2.5340843e-07 1.1510009e-06 1.0301165e-06 -1.4208921e-06 -0.0065270749 0 21433300 -0.006527077 -0.006527077 2.484327e-07 1.13633e-06 1.0169352e-06 -1.4079671e-06 -0.006527077 0 21433400 -0.0065270791 -0.0065270791 2.4359367e-07 1.1220363e-06 1.0040931e-06 -1.3953483e-06 -0.0065270791 0 21433500 -0.0065270812 -0.0065270812 2.3888717e-07 1.1081079e-06 9.9157935e-07 -1.3830257e-06 -0.0065270812 0 21433600 -0.0065270833 -0.0065270833 2.343091e-07 1.0945333e-06 9.7938364e-07 -1.3709896e-06 -0.0065270833 0 21433700 -0.0065270854 -0.0065270854 2.2985554e-07 1.0813012e-06 9.6749591e-07 -1.3592305e-06 -0.0065270854 0 21433800 -0.0065270874 -0.0065270874 2.2552264e-07 1.0684009e-06 9.5590647e-07 -1.3477394e-06 -0.0065270874 0 21433900 -0.0065270895 -0.0065270895 2.2130671e-07 1.0558219e-06 9.4460596e-07 -1.3365077e-06 -0.0065270895 0 21434000 -0.0065270916 -0.0065270916 2.1720416e-07 1.0435542e-06 9.3358535e-07 -1.3255271e-06 -0.0065270916 0 21434100 -0.0065270936 -0.0065270936 2.1321155e-07 1.0315882e-06 9.2283592e-07 -1.3147895e-06 -0.0065270936 0 21434200 -0.0065270956 -0.0065270956 2.0932551e-07 1.0199144e-06 9.1234924e-07 -1.3042871e-06 -0.0065270956 0 21434300 -0.0065270977 -0.0065270977 2.0554278e-07 1.0085238e-06 9.0211718e-07 -1.2940126e-06 -0.0065270977 0 21434400 -0.0065270997 -0.0065270997 2.0186023e-07 9.974076e-07 8.9213186e-07 -1.2839588e-06 -0.0065270997 0 21434500 -0.0065271017 -0.0065271017 1.9827482e-07 9.865574e-07 8.8238572e-07 -1.2741187e-06 -0.0065271017 0 21434600 -0.0065271037 -0.0065271037 1.9478361e-07 9.7596506e-07 8.7287143e-07 -1.2644857e-06 -0.0065271037 0 21434700 -0.0065271057 -0.0065271057 1.9138372e-07 9.6562267e-07 8.6358186e-07 -1.2550534e-06 -0.0065271057 0 21434800 -0.0065271077 -0.0065271077 1.8807241e-07 9.5552261e-07 8.5451022e-07 -1.2458156e-06 -0.0065271077 0 21434900 -0.0065271097 -0.0065271097 1.8484703e-07 9.4565756e-07 8.4564988e-07 -1.2367664e-06 -0.0065271097 0 21435000 -0.0065271117 -0.0065271117 1.8170497e-07 9.3602039e-07 8.3699445e-07 -1.2278999e-06 -0.0065271117 0 21435100 -0.0065271136 -0.0065271136 1.7864372e-07 9.2660423e-07 8.2853774e-07 -1.2192108e-06 -0.0065271136 0 21435200 -0.0065271156 -0.0065271156 1.7566088e-07 9.1740246e-07 8.2027381e-07 -1.2106936e-06 -0.0065271156 0 21435300 -0.0065271176 -0.0065271176 1.727541e-07 9.0840866e-07 8.1219688e-07 -1.2023432e-06 -0.0065271176 0 21435400 -0.0065271195 -0.0065271195 1.6992111e-07 8.9961662e-07 8.0430138e-07 -1.1941547e-06 -0.0065271195 0 21435500 -0.0065271215 -0.0065271215 1.6715971e-07 8.9102037e-07 7.9658193e-07 -1.1861232e-06 -0.0065271215 0 21435600 -0.0065271234 -0.0065271234 1.6446778e-07 8.8261411e-07 7.8903332e-07 -1.1782441e-06 -0.0065271234 0 21435700 -0.0065271253 -0.0065271253 1.6184326e-07 8.7439223e-07 7.8165049e-07 -1.170513e-06 -0.0065271253 0 21435800 -0.0065271273 -0.0065271273 1.5928416e-07 8.6634933e-07 7.7442861e-07 -1.1629255e-06 -0.0065271273 0 21435900 -0.0065271292 -0.0065271292 1.5678853e-07 8.5848015e-07 7.6736294e-07 -1.1554775e-06 -0.0065271292 0 21436000 -0.0065271311 -0.0065271311 1.5435454e-07 8.5077965e-07 7.6044895e-07 -1.148165e-06 -0.0065271311 0 21436100 -0.006527133 -0.006527133 1.5198035e-07 8.4324293e-07 7.5368223e-07 -1.1409841e-06 -0.006527133 0 21436200 -0.0065271349 -0.0065271349 1.4966424e-07 8.3586526e-07 7.4705854e-07 -1.1339311e-06 -0.0065271349 0 21436300 -0.0065271368 -0.0065271368 1.4740448e-07 8.2864204e-07 7.4057371e-07 -1.1270023e-06 -0.0065271368 0 21436400 -0.0065271387 -0.0065271387 1.4519946e-07 8.2156886e-07 7.3422381e-07 -1.1201943e-06 -0.0065271387 0 21436500 -0.0065271406 -0.0065271406 1.4304758e-07 8.1464144e-07 7.2800496e-07 -1.1135037e-06 -0.0065271406 0 21436600 -0.0065271425 -0.0065271425 1.409473e-07 8.0785561e-07 7.2191346e-07 -1.1069272e-06 -0.0065271425 0 21436700 -0.0065271443 -0.0065271443 1.3889713e-07 8.0120738e-07 7.1594566e-07 -1.1004617e-06 -0.0065271443 0 21436800 -0.0065271462 -0.0065271462 1.3689563e-07 7.9469285e-07 7.100981e-07 -1.0941041e-06 -0.0065271462 0 21436900 -0.0065271481 -0.0065271481 1.349414e-07 7.8830827e-07 7.0436739e-07 -1.0878515e-06 -0.0065271481 0 21437000 -0.0065271499 -0.0065271499 1.3303309e-07 7.8205001e-07 6.9875026e-07 -1.081701e-06 -0.0065271499 0 21437100 -0.0065271518 -0.0065271518 1.311694e-07 7.7591457e-07 6.9324356e-07 -1.0756499e-06 -0.0065271518 0 21437200 -0.0065271536 -0.0065271536 1.2934904e-07 7.6989851e-07 6.8784422e-07 -1.0696956e-06 -0.0065271536 0 21437300 -0.0065271554 -0.0065271554 1.275708e-07 7.6399855e-07 6.8254926e-07 -1.0638354e-06 -0.0065271554 0 21437400 -0.0065271573 -0.0065271573 1.2583348e-07 7.582115e-07 6.7735583e-07 -1.0580669e-06 -0.0065271573 0 21437500 -0.0065271591 -0.0065271591 1.2413592e-07 7.5253426e-07 6.7226114e-07 -1.0523876e-06 -0.0065271591 0 21437600 -0.0065271609 -0.0065271609 1.2247702e-07 7.4696384e-07 6.6726251e-07 -1.0467953e-06 -0.0065271609 0 21437700 -0.0065271627 -0.0065271627 1.2085567e-07 7.4149734e-07 6.623573e-07 -1.0412876e-06 -0.0065271627 0 21437800 -0.0065271645 -0.0065271645 1.1927086e-07 7.3613198e-07 6.5754304e-07 -1.0358624e-06 -0.0065271645 0 21437900 -0.0065271663 -0.0065271663 1.1772155e-07 7.3086502e-07 6.5281725e-07 -1.0305176e-06 -0.0065271663 0 21438000 -0.0065271681 -0.0065271681 1.1620675e-07 7.2569382e-07 6.4817757e-07 -1.0252511e-06 -0.0065271681 0 21438100 -0.0065271699 -0.0065271699 1.1472552e-07 7.2061585e-07 6.4362171e-07 -1.020061e-06 -0.0065271699 0 21438200 -0.0065271717 -0.0065271717 1.1327692e-07 7.1562862e-07 6.3914744e-07 -1.0149453e-06 -0.0065271717 0 21438300 -0.0065271735 -0.0065271735 1.1186007e-07 7.1072975e-07 6.3475261e-07 -1.0099022e-06 -0.0065271735 0 21438400 -0.0065271753 -0.0065271753 1.1047409e-07 7.0591692e-07 6.3043514e-07 -1.0049298e-06 -0.0065271753 0 21438500 -0.006527177 -0.006527177 1.0911815e-07 7.0118788e-07 6.2619301e-07 -1.0000265e-06 -0.006527177 0 21438600 -0.0065271788 -0.0065271788 1.0779142e-07 6.9654044e-07 6.2202425e-07 -9.9519045e-07 -0.0065271788 0 21438700 -0.0065271806 -0.0065271806 1.064931e-07 6.919725e-07 6.1792696e-07 -9.9042016e-07 -0.0065271806 0 21438800 -0.0065271823 -0.0065271823 1.0522246e-07 6.8748203e-07 6.1389932e-07 -9.8571398e-07 -0.0065271823 0 21438900 -0.0065271841 -0.0065271841 1.0397872e-07 6.8306702e-07 6.0993953e-07 -9.8107037e-07 -0.0065271841 0 21439000 -0.0065271858 -0.0065271858 1.0276118e-07 6.7872556e-07 6.0604586e-07 -9.7648787e-07 -0.0065271858 0 21439100 -0.0065271875 -0.0065271875 1.0156914e-07 6.7445578e-07 6.0221662e-07 -9.7196499e-07 -0.0065271875 0 21439200 -0.0065271893 -0.0065271893 1.004019e-07 6.7025587e-07 5.9845021e-07 -9.6750038e-07 -0.0065271893 0 21439300 -0.006527191 -0.006527191 9.9258827e-08 6.6612408e-07 5.9474504e-07 -9.6309263e-07 -0.006527191 0 21439400 -0.0065271927 -0.0065271927 9.813927e-08 6.620587e-07 5.9109958e-07 -9.5874047e-07 -0.0065271927 0 21439500 -0.0065271944 -0.0065271944 9.7042623e-08 6.5805811e-07 5.8751235e-07 -9.544426e-07 -0.0065271944 0 21439600 -0.0065271962 -0.0065271962 9.5968267e-08 6.5412068e-07 5.839819e-07 -9.5019777e-07 -0.0065271962 0 21439700 -0.0065271979 -0.0065271979 9.4915647e-08 6.5024487e-07 5.8050686e-07 -9.4600479e-07 -0.0065271979 0 21439800 -0.0065271996 -0.0065271996 9.388417e-08 6.4642916e-07 5.7708583e-07 -9.4186249e-07 -0.0065271996 0 21439900 -0.0065272013 -0.0065272013 9.2873299e-08 6.4267211e-07 5.7371754e-07 -9.3776974e-07 -0.0065272013 0 21440000 -0.006527203 -0.006527203 9.1882507e-08 6.3897228e-07 5.7040068e-07 -9.3372544e-07 -0.006527203 0 21440100 -0.0065272047 -0.0065272047 9.091128e-08 6.3532832e-07 5.6713405e-07 -9.2972853e-07 -0.0065272047 0 21440200 -0.0065272063 -0.0065272063 8.9959109e-08 6.3173886e-07 5.6391641e-07 -9.2577795e-07 -0.0065272063 0 21440300 -0.006527208 -0.006527208 8.9025508e-08 6.2820263e-07 5.6074661e-07 -9.2187272e-07 -0.006527208 0 21440394 -0.0065272096 -0.0065272096 8.8164437e-08 6.2492598e-07 5.5780961e-07 -9.1824227e-07 -0.0065272096 0 Loop time of 43.9846 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652701168367 -0.00652720956975 -0.00652720958646 Force two-norm initial, final = 6.71862e-06 4.08845e-06 Force max component initial, final = 4.30236e-06 7.12665e-07 Final line search alpha, max atom move = 1 7.12665e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.663 | 39.663 | 39.663 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9467 | 0.9467 | 0.9467 | 0.0 | 2.15 Output | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 0.01 Modify | 0.16534 | 0.16534 | 0.16534 | 0.0 | 0.38 Other | | 3.206 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21440394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21440394 -0.0065273499 -0.0065273499 -0.00022010377 0.00050606535 8.4705862e-05 -0.0012510825 -0.0065273499 0 21440400 -0.0065273501 -0.0065273501 -9.3953931e-05 0.0003763458 8.051299e-05 -0.00073872058 -0.0065273501 0 21440500 -0.0065273517 -0.0065273517 -1.6786739e-07 5.2338458e-07 -2.9411934e-07 -7.3286743e-07 -0.0065273517 0 21440600 -0.0065273533 -0.0065273533 -1.6047494e-07 4.8625626e-09 -2.0921195e-09 -4.8419525e-07 -0.0065273533 0 21440700 -0.006527355 -0.006527355 -1.5424147e-07 1.7331746e-08 1.1417236e-08 -4.9147339e-07 -0.006527355 0 21440800 -0.0065273566 -0.0065273566 -1.482233e-07 3.0475371e-08 2.3418727e-08 -4.98564e-07 -0.0065273566 0 21440900 -0.0065273582 -0.0065273582 -1.424123e-07 4.3150351e-08 3.4986932e-08 -5.0537419e-07 -0.0065273582 0 21441000 -0.0065273597 -0.0065273597 -1.3680096e-07 5.536997e-08 4.6139785e-08 -5.1191263e-07 -0.0065273597 0 21441100 -0.0065273613 -0.0065273613 -1.3138206e-07 6.7149948e-08 5.6891659e-08 -5.181878e-07 -0.0065273613 0 21441200 -0.0065273629 -0.0065273629 -1.2614865e-07 7.8505519e-08 6.7256459e-08 -5.2420792e-07 -0.0065273629 0 21441300 -0.0065273645 -0.0065273645 -1.2109405e-07 8.9451332e-08 7.7247554e-08 -5.2998104e-07 -0.0065273645 0 21441400 -0.0065273661 -0.0065273661 -1.1621186e-07 1.0000154e-07 8.6877862e-08 -5.3551498e-07 -0.0065273661 0 21441500 -0.0065273676 -0.0065273676 -1.1149589e-07 1.1016983e-07 9.6159838e-08 -5.4081734e-07 -0.0065273676 0 21441600 -0.0065273692 -0.0065273692 -1.0694023e-07 1.1996932e-07 1.051055e-07 -5.4589553e-07 -0.0065273692 0 21441700 -0.0065273707 -0.0065273707 -1.0253916e-07 1.2941277e-07 1.1372646e-07 -5.5075671e-07 -0.0065273707 0 21441800 -0.0065273723 -0.0065273723 -9.8287181e-08 1.3851243e-07 1.2203391e-07 -5.5540788e-07 -0.0065273723 0 21441900 -0.0065273738 -0.0065273738 -9.417903e-08 1.4728012e-07 1.3003862e-07 -5.5985582e-07 -0.0065273738 0 21442000 -0.0065273754 -0.0065273754 -9.0209606e-08 1.5572729e-07 1.3775104e-07 -5.6410715e-07 -0.0065273754 0 21442100 -0.0065273769 -0.0065273769 -8.6374042e-08 1.6386493e-07 1.4518118e-07 -5.6816824e-07 -0.0065273769 0 21442200 -0.0065273784 -0.0065273784 -8.2667605e-08 1.7170369e-07 1.5233879e-07 -5.720453e-07 -0.0065273784 0 21442300 -0.00652738 -0.00652738 -7.9085781e-08 1.7925384e-07 1.5923321e-07 -5.7574439e-07 -0.00652738 0 21442400 -0.0065273815 -0.0065273815 -7.5624195e-08 1.8652526e-07 1.6587347e-07 -5.7927132e-07 -0.0065273815 0 21442500 -0.006527383 -0.006527383 -7.2278653e-08 1.9352754e-07 1.7226829e-07 -5.8263179e-07 -0.006527383 0 21442600 -0.0065273845 -0.0065273845 -6.9045114e-08 2.0026987e-07 1.7842608e-07 -5.858313e-07 -0.0065273845 0 21442700 -0.006527386 -0.006527386 -6.5919669e-08 2.0676119e-07 1.8435498e-07 -5.8887518e-07 -0.006527386 0 21442800 -0.0065273875 -0.0065273875 -6.2898583e-08 2.1301006e-07 1.900628e-07 -5.9176861e-07 -0.0065273875 0 21442900 -0.006527389 -0.006527389 -5.9978238e-08 2.1902478e-07 1.9555711e-07 -5.945166e-07 -0.006527389 0 21443000 -0.0065273905 -0.0065273905 -5.7155137e-08 2.2481338e-07 2.0084521e-07 -5.9712401e-07 -0.0065273905 0 21443100 -0.006527392 -0.006527392 -5.4425942e-08 2.3038356e-07 2.0593417e-07 -5.9959555e-07 -0.006527392 0 21443200 -0.0065273935 -0.0065273935 -5.1787416e-08 2.3574279e-07 2.1083076e-07 -6.0193579e-07 -0.0065273935 0 21443300 -0.006527395 -0.006527395 -4.9236451e-08 2.4089825e-07 2.1554154e-07 -6.0414914e-07 -0.006527395 0 21443400 -0.0065273965 -0.0065273965 -4.6770031e-08 2.4585691e-07 2.2007288e-07 -6.0623988e-07 -0.0065273965 0 21443500 -0.0065273979 -0.0065273979 -4.4385272e-08 2.5062547e-07 2.2443088e-07 -6.0821217e-07 -0.0065273979 0 21443600 -0.0065273994 -0.0065273994 -4.2079387e-08 2.5521042e-07 2.2862143e-07 -6.1007001e-07 -0.0065273994 0 21443700 -0.0065274009 -0.0065274009 -3.9849672e-08 2.59618e-07 2.3265027e-07 -6.1181729e-07 -0.0065274009 0 21443800 -0.0065274024 -0.0065274024 -3.7693564e-08 2.6385424e-07 2.3652286e-07 -6.1345779e-07 -0.0065274024 0 21443900 -0.0065274038 -0.0065274038 -3.5608535e-08 2.6792498e-07 2.4024454e-07 -6.1499513e-07 -0.0065274038 0 21444000 -0.0065274053 -0.0065274053 -3.3592195e-08 2.7183583e-07 2.4382043e-07 -6.1643284e-07 -0.0065274053 0 21444100 -0.0065274067 -0.0065274067 -3.1642211e-08 2.7559224e-07 2.4725548e-07 -6.1777435e-07 -0.0065274067 0 21444200 -0.0065274082 -0.0065274082 -2.9756339e-08 2.7919945e-07 2.5055448e-07 -6.1902295e-07 -0.0065274082 0 21444300 -0.0065274096 -0.0065274096 -2.7932423e-08 2.8266253e-07 2.5372206e-07 -6.2018186e-07 -0.0065274096 0 21444400 -0.0065274111 -0.0065274111 -2.6168389e-08 2.8598633e-07 2.5676263e-07 -6.2125413e-07 -0.0065274111 0 21444500 -0.0065274125 -0.0065274125 -2.4462194e-08 2.8917564e-07 2.5968056e-07 -6.2224278e-07 -0.0065274125 0 21444600 -0.0065274139 -0.0065274139 -2.2811926e-08 2.9223496e-07 2.6247996e-07 -6.231507e-07 -0.0065274139 0 21444700 -0.0065274154 -0.0065274154 -2.1215698e-08 2.9516874e-07 2.6516486e-07 -6.2398069e-07 -0.0065274154 0 21444800 -0.0065274168 -0.0065274168 -1.9671716e-08 2.9798119e-07 2.6773913e-07 -6.2473546e-07 -0.0065274168 0 21444900 -0.0065274182 -0.0065274182 -1.8178224e-08 3.0067645e-07 2.7020652e-07 -6.2541764e-07 -0.0065274182 0 21445000 -0.0065274196 -0.0065274196 -1.6733547e-08 3.0325847e-07 2.7257066e-07 -6.2602977e-07 -0.0065274196 0 21445100 -0.006527421 -0.006527421 -1.5336056e-08 3.0573107e-07 2.7483501e-07 -6.2657425e-07 -0.006527421 0 21445200 -0.0065274225 -0.0065274225 -1.3984186e-08 3.0809798e-07 2.7700298e-07 -6.2705351e-07 -0.0065274225 0 21445300 -0.0065274239 -0.0065274239 -1.2676433e-08 3.1036274e-07 2.7907779e-07 -6.2746983e-07 -0.0065274239 0 21445400 -0.0065274253 -0.0065274253 -1.1411324e-08 3.1252883e-07 2.810626e-07 -6.2782541e-07 -0.0065274253 0 21445500 -0.0065274267 -0.0065274267 -1.0187459e-08 3.1459956e-07 2.8296047e-07 -6.2812241e-07 -0.0065274267 0 21445600 -0.0065274281 -0.0065274281 -9.0034779e-09 3.1657815e-07 2.847743e-07 -6.2836289e-07 -0.0065274281 0 21445700 -0.0065274295 -0.0065274295 -7.8580562e-09 3.1846775e-07 2.8650695e-07 -6.2854886e-07 -0.0065274295 0 21445800 -0.0065274309 -0.0065274309 -6.7499412e-09 3.202713e-07 2.8816115e-07 -6.2868227e-07 -0.0065274309 0 21445900 -0.0065274322 -0.0065274322 -5.6778983e-09 3.2199176e-07 2.8973954e-07 -6.2876499e-07 -0.0065274322 0 21446000 -0.0065274336 -0.0065274336 -4.6407433e-09 3.236319e-07 2.912447e-07 -6.2879883e-07 -0.0065274336 0 21446100 -0.006527435 -0.006527435 -3.6373408e-09 3.2519445e-07 2.9267907e-07 -6.2878554e-07 -0.006527435 0 21446200 -0.0065274364 -0.0065274364 -2.6665811e-09 3.2668201e-07 2.9404505e-07 -6.2872681e-07 -0.0065274364 0 21446300 -0.0065274378 -0.0065274378 -1.727405e-09 3.2809712e-07 2.9534495e-07 -6.2862429e-07 -0.0065274378 0 21446400 -0.0065274391 -0.0065274391 -8.187773e-10 3.2944222e-07 2.9658099e-07 -6.2847954e-07 -0.0065274391 0 21446500 -0.0065274405 -0.0065274405 6.0285923e-11 3.3071966e-07 2.9775531e-07 -6.2829412e-07 -0.0065274405 0 21446600 -0.0065274419 -0.0065274419 9.1075987e-10 3.3193174e-07 2.9887002e-07 -6.2806949e-07 -0.0065274419 0 21446700 -0.0065274432 -0.0065274432 1.7335617e-09 3.3308066e-07 2.999271e-07 -6.2780707e-07 -0.0065274432 0 21446800 -0.0065274446 -0.0065274446 2.5295855e-09 3.3416852e-07 3.009285e-07 -6.2750827e-07 -0.0065274446 0 21446900 -0.0065274459 -0.0065274459 3.2997124e-09 3.3519744e-07 3.0187611e-07 -6.2717441e-07 -0.0065274459 0 21447000 -0.0065274473 -0.0065274473 4.0447556e-09 3.3616934e-07 3.0277172e-07 -6.268068e-07 -0.0065274473 0 21447100 -0.0065274486 -0.0065274486 4.7655387e-09 3.3708618e-07 3.036171e-07 -6.2640667e-07 -0.0065274486 0 21447200 -0.00652745 -0.00652745 5.4628434e-09 3.3794982e-07 3.0441394e-07 -6.2597523e-07 -0.00652745 0 21447300 -0.0065274513 -0.0065274513 6.1374272e-09 3.3876204e-07 3.0516387e-07 -6.2551363e-07 -0.0065274513 0 21447400 -0.0065274527 -0.0065274527 6.7900135e-09 3.3952459e-07 3.0586848e-07 -6.2502303e-07 -0.0065274527 0 21447500 -0.006527454 -0.006527454 7.4213018e-09 3.4023912e-07 3.0652928e-07 -6.2450449e-07 -0.006527454 0 21447600 -0.0065274553 -0.0065274553 8.0319903e-09 3.4090728e-07 3.0714777e-07 -6.2395908e-07 -0.0065274553 0 21447700 -0.0065274566 -0.0065274566 8.6227228e-09 3.4153062e-07 3.0772537e-07 -6.2338782e-07 -0.0065274566 0 21447800 -0.006527458 -0.006527458 9.1941478e-09 3.4211067e-07 3.0826346e-07 -6.2279169e-07 -0.006527458 0 21447900 -0.0065274593 -0.0065274593 9.746865e-09 3.4264887e-07 3.0876336e-07 -6.2217164e-07 -0.0065274593 0 21448000 -0.0065274606 -0.0065274606 1.0281489e-08 3.4314666e-07 3.0922639e-07 -6.2152858e-07 -0.0065274606 0 21448100 -0.0065274619 -0.0065274619 1.0798582e-08 3.4360538e-07 3.0965377e-07 -6.2086341e-07 -0.0065274619 0 21448200 -0.0065274632 -0.0065274632 1.1298705e-08 3.4402638e-07 3.1004672e-07 -6.2017699e-07 -0.0065274632 0 21448300 -0.0065274646 -0.0065274646 1.1782395e-08 3.4441092e-07 3.104064e-07 -6.1947013e-07 -0.0065274646 0 21448400 -0.0065274659 -0.0065274659 1.2250176e-08 3.4476025e-07 3.1073394e-07 -6.1874366e-07 -0.0065274659 0 21448500 -0.0065274672 -0.0065274672 1.2702546e-08 3.4507556e-07 3.1103042e-07 -6.1799834e-07 -0.0065274672 0 21448600 -0.0065274685 -0.0065274685 1.3139989e-08 3.4535798e-07 3.1129691e-07 -6.1723492e-07 -0.0065274685 0 21448700 -0.0065274698 -0.0065274698 1.3562986e-08 3.4560866e-07 3.1153441e-07 -6.1645412e-07 -0.0065274698 0 21448800 -0.0065274711 -0.0065274711 1.3971988e-08 3.4582869e-07 3.1174392e-07 -6.1565664e-07 -0.0065274711 0 21448900 -0.0065274723 -0.0065274723 1.436743e-08 3.4601908e-07 3.1192638e-07 -6.1484317e-07 -0.0065274723 0 21449000 -0.0065274736 -0.0065274736 1.4749738e-08 3.4618084e-07 3.1208271e-07 -6.1401434e-07 -0.0065274736 0 21449100 -0.0065274749 -0.0065274749 1.5119326e-08 3.4631497e-07 3.1221381e-07 -6.131708e-07 -0.0065274749 0 21449200 -0.0065274762 -0.0065274762 1.5476606e-08 3.4642242e-07 3.1232055e-07 -6.1231314e-07 -0.0065274762 0 21449300 -0.0065274775 -0.0065274775 1.5821942e-08 3.4650407e-07 3.1240374e-07 -6.1144198e-07 -0.0065274775 0 21449400 -0.0065274788 -0.0065274788 1.6155716e-08 3.4656083e-07 3.1246419e-07 -6.1055787e-07 -0.0065274788 0 21449500 -0.00652748 -0.00652748 1.6478293e-08 3.4659354e-07 3.125027e-07 -6.0966136e-07 -0.00652748 0 21449600 -0.0065274813 -0.0065274813 1.6790023e-08 3.4660305e-07 3.1252e-07 -6.0875298e-07 -0.0065274813 0 21449700 -0.0065274826 -0.0065274826 1.7091231e-08 3.4659013e-07 3.1251682e-07 -6.0783325e-07 -0.0065274826 0 21449800 -0.0065274838 -0.0065274838 1.7382249e-08 3.4655556e-07 3.1249386e-07 -6.0690267e-07 -0.0065274838 0 21449900 -0.0065274851 -0.0065274851 1.76634e-08 3.4650009e-07 3.1245183e-07 -6.0596172e-07 -0.0065274851 0 21450000 -0.0065274864 -0.0065274864 1.793498e-08 3.4642444e-07 3.1239136e-07 -6.0501086e-07 -0.0065274864 0 21450100 -0.0065274876 -0.0065274876 1.8197295e-08 3.4632931e-07 3.123131e-07 -6.0405052e-07 -0.0065274876 0 21450200 -0.0065274889 -0.0065274889 1.845064e-08 3.462154e-07 3.1221767e-07 -6.0308116e-07 -0.0065274889 0 21450300 -0.0065274901 -0.0065274901 1.8695273e-08 3.4608335e-07 3.1210567e-07 -6.0210319e-07 -0.0065274901 0 21450394 -0.0065274913 -0.0065274913 1.8917519e-08 3.4594322e-07 3.1198576e-07 -6.0117642e-07 -0.0065274913 0 Loop time of 43.8601 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652734992705 -0.00652749127877 -0.00652749129124 Force two-norm initial, final = 5.39338e-06 3.53068e-06 Force max component initial, final = 3.31706e-06 6.13404e-07 Final line search alpha, max atom move = 1 6.13404e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.692 | 39.692 | 39.692 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0111 | 1.0111 | 1.0111 | 0.0 | 2.31 Output | 0.023716 | 0.023716 | 0.023716 | 0.0 | 0.05 Modify | 0.043313 | 0.043313 | 0.043313 | 0.0 | 0.10 Other | | 3.09 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21450394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21450394 -0.0065283097 -0.0065283097 -0.0012533924 0.00054564754 -4.7957203e-05 -0.0042578676 -0.0065283097 0 21450400 -0.0065283102 -0.0065283102 -0.00053298514 0.00061607134 0.00019878295 -0.0024138097 -0.0065283102 0 21450500 -0.0065283121 -0.0065283121 -8.9450293e-07 -7.2819767e-07 -1.7963928e-06 -1.5891831e-07 -0.0065283121 0 21450600 -0.0065283136 -0.0065283136 -8.6504323e-07 -1.6281599e-06 -1.5426605e-06 5.7569075e-07 -0.0065283136 0 21450700 -0.0065283151 -0.0065283151 -8.3929459e-07 -1.5775333e-06 -1.4917337e-06 5.5138325e-07 -0.0065283151 0 21450800 -0.0065283166 -0.0065283166 -8.1441882e-07 -1.5267664e-06 -1.4437584e-06 5.2726836e-07 -0.0065283166 0 21450900 -0.006528318 -0.006528318 -7.903813e-07 -1.4775449e-06 -1.3972533e-06 5.0365429e-07 -0.006528318 0 21451000 -0.0065283195 -0.0065283195 -7.671499e-07 -1.4298241e-06 -1.3521671e-06 4.8054149e-07 -0.0065283195 0 21451100 -0.0065283209 -0.0065283209 -7.4469385e-07 -1.383556e-06 -1.3084547e-06 4.5792919e-07 -0.0065283209 0 21451200 -0.0065283223 -0.0065283223 -7.2298377e-07 -1.3386946e-06 -1.2660723e-06 4.3581565e-07 -0.0065283223 0 21451300 -0.0065283236 -0.0065283236 -7.0199149e-07 -1.2951951e-06 -1.2249776e-06 4.1419825e-07 -0.0065283236 0 21451400 -0.006528325 -0.006528325 -6.8169013e-07 -1.2530143e-06 -1.1851297e-06 3.930736e-07 -0.006528325 0 21451500 -0.0065283263 -0.0065283263 -6.620539e-07 -1.2121104e-06 -1.1464888e-06 3.7243757e-07 -0.0065283263 0 21451600 -0.0065283276 -0.0065283276 -6.4305814e-07 -1.172443e-06 -1.1090168e-06 3.5228545e-07 -0.0065283276 0 21451700 -0.0065283289 -0.0065283289 -6.2467921e-07 -1.1339729e-06 -1.0726766e-06 3.3261194e-07 -0.0065283289 0 21451800 -0.0065283302 -0.0065283302 -6.0689446e-07 -1.0966623e-06 -1.0374324e-06 3.1341129e-07 -0.0065283302 0 21451900 -0.0065283315 -0.0065283315 -5.896822e-07 -1.0604745e-06 -1.0032494e-06 2.9467729e-07 -0.0065283315 0 21452000 -0.0065283327 -0.0065283327 -5.7302164e-07 -1.0253741e-06 -9.7009417e-07 2.7640339e-07 -0.0065283327 0 21452100 -0.006528334 -0.006528334 -5.5689281e-07 -9.9132689e-07 -9.3793423e-07 2.5858268e-07 -0.006528334 0 21452200 -0.0065283352 -0.0065283352 -5.412766e-07 -9.5829961e-07 -9.0673821e-07 2.4120802e-07 -0.0065283352 0 21452300 -0.0065283364 -0.0065283364 -5.2615465e-07 -9.2626022e-07 -8.7647573e-07 2.24272e-07 -0.0065283364 0 21452400 -0.0065283376 -0.0065283376 -5.1150935e-07 -8.9517767e-07 -8.4711743e-07 2.0776705e-07 -0.0065283376 0 21452500 -0.0065283388 -0.0065283388 -4.9732381e-07 -8.6502193e-07 -8.1863489e-07 1.916854e-07 -0.0065283388 0 21452600 -0.00652834 -0.00652834 -4.8358178e-07 -8.3576391e-07 -7.9100062e-07 1.7601919e-07 -0.00652834 0 21452700 -0.0065283412 -0.0065283412 -4.7026769e-07 -8.0737551e-07 -7.64188e-07 1.6076045e-07 -0.0065283412 0 21452800 -0.0065283423 -0.0065283423 -4.5736657e-07 -7.7982952e-07 -7.3817133e-07 1.4590114e-07 -0.0065283423 0 21452900 -0.0065283435 -0.0065283435 -4.4486402e-07 -7.530996e-07 -7.1292565e-07 1.3143318e-07 -0.0065283435 0 21453000 -0.0065283447 -0.0065283447 -4.3274624e-07 -7.2716027e-07 -6.8842691e-07 1.1734846e-07 -0.0065283447 0 21453100 -0.0065283458 -0.0065283458 -4.2099995e-07 -7.019869e-07 -6.646518e-07 1.0363886e-07 -0.0065283458 0 21453200 -0.0065283469 -0.0065283469 -4.0961235e-07 -6.775556e-07 -6.4157772e-07 9.0296279e-08 -0.0065283469 0 21453300 -0.0065283481 -0.0065283481 -3.9857118e-07 -6.538433e-07 -6.1918288e-07 7.7312637e-08 -0.0065283481 0 21453400 -0.0065283492 -0.0065283492 -3.8786462e-07 -6.3082766e-07 -5.9744613e-07 6.4679922e-08 -0.0065283492 0 21453500 -0.0065283503 -0.0065283503 -3.7748132e-07 -6.0848706e-07 -5.7634704e-07 5.2390156e-08 -0.0065283503 0 21453600 -0.0065283514 -0.0065283514 -3.6741033e-07 -5.8680058e-07 -5.5586585e-07 4.0435437e-08 -0.0065283514 0 21453700 -0.0065283525 -0.0065283525 -3.5764113e-07 -5.6574794e-07 -5.3598338e-07 2.8807922e-08 -0.0065283525 0 21453800 -0.0065283536 -0.0065283536 -3.4816361e-07 -5.4530959e-07 -5.1668113e-07 1.7499887e-08 -0.0065283536 0 21453900 -0.0065283547 -0.0065283547 -3.38968e-07 -5.2546651e-07 -4.9794115e-07 6.503682e-09 -0.0065283547 0 21454000 -0.0065283558 -0.0065283558 -3.3004492e-07 -5.0620039e-07 -4.7974611e-07 -4.1882413e-09 -0.0065283558 0 21454100 -0.0065283568 -0.0065283568 -3.2138532e-07 -4.8749343e-07 -4.6207921e-07 -1.458331e-08 -0.0065283568 0 21454200 -0.0065283579 -0.0065283579 -3.129805e-07 -4.6932845e-07 -4.449242e-07 -2.4688834e-08 -0.0065283579 0 21454300 -0.006528359 -0.006528359 -3.0482206e-07 -4.516888e-07 -4.2826534e-07 -3.4512052e-08 -0.006528359 0 21454400 -0.00652836 -0.00652836 -2.9690192e-07 -4.3455835e-07 -4.120874e-07 -4.4060015e-08 -0.00652836 0 21454500 -0.0065283611 -0.0065283611 -2.8921229e-07 -4.1792153e-07 -3.9637565e-07 -5.3339696e-08 -0.0065283611 0 21454600 -0.0065283621 -0.0065283621 -2.8174565e-07 -4.0176321e-07 -3.8111582e-07 -6.2357933e-08 -0.0065283621 0 21454700 -0.0065283632 -0.0065283632 -2.7449477e-07 -3.8606881e-07 -3.6629412e-07 -7.1121402e-08 -0.0065283632 0 21454800 -0.0065283642 -0.0065283642 -2.6745267e-07 -3.7082416e-07 -3.5189715e-07 -7.9636699e-08 -0.0065283642 0 21454900 -0.0065283653 -0.0065283653 -2.6061261e-07 -3.5601557e-07 -3.3791199e-07 -8.7910262e-08 -0.0065283653 0 21455000 -0.0065283663 -0.0065283663 -2.5396808e-07 -3.4162978e-07 -3.243261e-07 -9.5948378e-08 -0.0065283663 0 21455100 -0.0065283673 -0.0065283673 -2.4751285e-07 -3.2765394e-07 -3.1112736e-07 -1.0375725e-07 -0.0065283673 0 21455200 -0.0065283684 -0.0065283684 -2.4124086e-07 -3.1407566e-07 -2.9830403e-07 -1.1134288e-07 -0.0065283684 0 21455300 -0.0065283694 -0.0065283694 -2.3514627e-07 -3.0088286e-07 -2.8584474e-07 -1.1871122e-07 -0.0065283694 0 21455400 -0.0065283704 -0.0065283704 -2.2922347e-07 -2.8806391e-07 -2.7373847e-07 -1.2586803e-07 -0.0065283704 0 21455500 -0.0065283714 -0.0065283714 -2.2346703e-07 -2.7560754e-07 -2.619746e-07 -1.3281894e-07 -0.0065283714 0 21455600 -0.0065283724 -0.0065283724 -2.1787168e-07 -2.635028e-07 -2.5054276e-07 -1.3956949e-07 -0.0065283724 0 21455700 -0.0065283734 -0.0065283734 -2.124324e-07 -2.5173915e-07 -2.3943302e-07 -1.4612505e-07 -0.0065283734 0 21455800 -0.0065283744 -0.0065283744 -2.0714428e-07 -2.4030632e-07 -2.2863565e-07 -1.5249086e-07 -0.0065283744 0 21455900 -0.0065283754 -0.0065283754 -2.020026e-07 -2.2919439e-07 -2.1814131e-07 -1.586721e-07 -0.0065283754 0 21456000 -0.0065283764 -0.0065283764 -1.970028e-07 -2.1839376e-07 -2.0794092e-07 -1.6467372e-07 -0.0065283764 0 21456100 -0.0065283774 -0.0065283774 -1.9214049e-07 -2.0789513e-07 -1.980257e-07 -1.7050065e-07 -0.0065283774 0 21456200 -0.0065283784 -0.0065283784 -1.8741142e-07 -1.9768951e-07 -1.8838714e-07 -1.7615763e-07 -0.0065283784 0 21456300 -0.0065283794 -0.0065283794 -1.8281148e-07 -1.8776815e-07 -1.7901699e-07 -1.816493e-07 -0.0065283794 0 21456400 -0.0065283804 -0.0065283804 -1.7833669e-07 -1.7812261e-07 -1.6990729e-07 -1.8698018e-07 -0.0065283804 0 21456500 -0.0065283814 -0.0065283814 -1.7398323e-07 -1.6874471e-07 -1.6105029e-07 -1.921547e-07 -0.0065283814 0 21456600 -0.0065283824 -0.0065283824 -1.6974739e-07 -1.5962651e-07 -1.5243851e-07 -1.9717714e-07 -0.0065283824 0 21456700 -0.0065283834 -0.0065283834 -1.6562557e-07 -1.5076032e-07 -1.440647e-07 -2.0205169e-07 -0.0065283834 0 21456800 -0.0065283843 -0.0065283843 -1.6161433e-07 -1.4213874e-07 -1.3592184e-07 -2.0678242e-07 -0.0065283843 0 21456900 -0.0065283853 -0.0065283853 -1.5771031e-07 -1.3375454e-07 -1.2800311e-07 -2.1137328e-07 -0.0065283853 0 21457000 -0.0065283863 -0.0065283863 -1.5391028e-07 -1.2560074e-07 -1.2030193e-07 -2.1582817e-07 -0.0065283863 0 21457100 -0.0065283872 -0.0065283872 -1.5021111e-07 -1.1767058e-07 -1.1281191e-07 -2.2015083e-07 -0.0065283872 0 21457200 -0.0065283882 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0 21459000 -0.0065284052 -0.0065284052 -9.5594268e-08 -1.8722784e-09 -3.4297919e-09 -2.8148073e-07 -0.0065284052 0 21459100 -0.0065284061 -0.0065284061 -9.3390232e-08 2.7251572e-09 9.1352717e-10 -2.8380938e-07 -0.0065284061 0 21459200 -0.006528407 -0.006528407 -9.1240391e-08 7.2013142e-09 5.1423403e-09 -2.8606483e-07 -0.006528407 0 21459300 -0.0065284079 -0.0065284079 -8.9143213e-08 1.1559598e-08 9.2598597e-09 -2.882491e-07 -0.0065284079 0 21459400 -0.0065284088 -0.0065284088 -8.7097215e-08 1.5803298e-08 1.3269187e-08 -2.9036413e-07 -0.0065284088 0 21459500 -0.0065284098 -0.0065284098 -8.5100961e-08 1.9935627e-08 1.7173359e-08 -2.9241187e-07 -0.0065284098 0 21459600 -0.0065284107 -0.0065284107 -8.3153062e-08 2.3959676e-08 2.0975301e-08 -2.9439416e-07 -0.0065284107 0 21459700 -0.0065284116 -0.0065284116 -8.1252156e-08 2.7878483e-08 2.4677872e-08 -2.9631282e-07 -0.0065284116 0 21459800 -0.0065284125 -0.0065284125 -7.9396957e-08 3.1694934e-08 2.8283804e-08 -2.9816961e-07 -0.0065284125 0 21459900 -0.0065284134 -0.0065284134 -7.7586185e-08 3.5411883e-08 3.1795776e-08 -2.9996621e-07 -0.0065284134 0 21460000 -0.0065284143 -0.0065284143 -7.581862e-08 3.9032067e-08 3.5216388e-08 -3.0170431e-07 -0.0065284143 0 21460100 -0.0065284152 -0.0065284152 -7.4093062e-08 4.2558154e-08 3.8548161e-08 -3.033855e-07 -0.0065284152 0 21460200 -0.0065284161 -0.0065284161 -7.2408359e-08 4.5992744e-08 4.1793532e-08 -3.0501135e-07 -0.0065284161 0 21460300 -0.006528417 -0.006528417 -7.0763395e-08 4.9338323e-08 4.4954866e-08 -3.0658337e-07 -0.006528417 0 21460394 -0.0065284178 -0.0065284178 -6.9252394e-08 5.2404198e-08 4.7851952e-08 -3.0801333e-07 -0.0065284178 0 Loop time of 43.8388 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652830966138 -0.00652841783993 -0.00652841784889 Force two-norm initial, final = 1.20558e-05 2.99348e-06 Force max component initial, final = 1.12889e-05 5.15406e-07 Final line search alpha, max atom move = 1 5.15406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2524 | 1.2524 | 1.2524 | 0.0 | 2.86 Output | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.05 Modify | 0.031014 | 0.031014 | 0.031014 | 0.0 | 0.07 Other | | 3.165 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21460394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21460394 -0.0065298762 -0.0065298762 -0.0022298305 0.00060859803 -0.0002126641 -0.0070854253 -0.0065298762 0 21460400 -0.0065298776 -0.0065298776 -0.00094805782 0.00086275105 0.00028405063 -0.0039909751 -0.0065298776 0 21460500 -0.0065298806 -0.0065298806 -1.6482868e-06 -1.6372983e-06 -3.2759505e-06 -3.1611592e-08 -0.0065298806 0 21460600 -0.0065298827 -0.0065298827 -1.5965639e-06 -2.985546e-06 -2.9956221e-06 1.1914762e-06 -0.0065298827 0 21460700 -0.0065298848 -0.0065298848 -1.5508675e-06 -2.907113e-06 -2.912514e-06 1.1670246e-06 -0.0065298848 0 21460800 -0.0065298867 -0.0065298867 -1.5067403e-06 -2.8285031e-06 -2.8337209e-06 1.142003e-06 -0.0065298867 0 21460900 -0.0065298887 -0.0065298887 -1.4641178e-06 -2.7521381e-06 -2.7571903e-06 1.1169751e-06 -0.0065298887 0 21461000 -0.0065298905 -0.0065298905 -1.4229397e-06 -2.6779568e-06 -2.6828483e-06 1.0919861e-06 -0.0065298905 0 21461100 -0.0065298923 -0.0065298923 -1.3831487e-06 -2.6058935e-06 -2.6106292e-06 1.0670766e-06 -0.0065298923 0 21461200 -0.0065298941 -0.0065298941 -1.3446901e-06 -2.5358847e-06 -2.5404693e-06 1.0422836e-06 -0.0065298941 0 21461300 -0.0065298957 -0.0065298957 -1.3075118e-06 -2.4678688e-06 -2.4723068e-06 1.0176402e-06 -0.0065298957 0 21461400 -0.0065298974 -0.0065298974 -1.2715639e-06 -2.4017861e-06 -2.406082e-06 9.9317643e-07 -0.0065298974 0 21461500 -0.006529899 -0.006529899 -1.2367989e-06 -2.3375788e-06 -2.3417368e-06 9.6891895e-07 -0.006529899 0 21461600 -0.0065299005 -0.0065299005 -1.2031714e-06 -2.2751907e-06 -2.2792151e-06 9.4489173e-07 -0.0065299005 0 21461700 -0.006529902 -0.006529902 -1.1706379e-06 -2.2145675e-06 -2.2184622e-06 9.2111608e-07 -0.006529902 0 21461800 -0.0065299035 -0.0065299035 -1.1391571e-06 -2.1556565e-06 -2.1594255e-06 8.9761089e-07 -0.0065299035 0 21461900 -0.0065299049 -0.0065299049 -1.1086892e-06 -2.0984066e-06 -2.1020537e-06 8.7439276e-07 -0.0065299049 0 21462000 -0.0065299063 -0.0065299063 -1.0791964e-06 -2.0427683e-06 -2.0462972e-06 8.514763e-07 -0.0065299063 0 21462100 -0.0065299077 -0.0065299077 -1.0506424e-06 -1.9886935e-06 -1.9921078e-06 8.2887417e-07 -0.0065299077 0 21462200 -0.006529909 -0.006529909 -1.0229925e-06 -1.9361358e-06 -1.9394389e-06 8.065973e-07 -0.006529909 0 21462300 -0.0065299103 -0.0065299103 -9.9621342e-07 -1.88505e-06 -1.8882453e-06 7.8465501e-07 -0.0065299103 0 21462400 -0.0065299116 -0.0065299116 -9.7027343e-07 -1.8353923e-06 -1.8384831e-06 7.6305517e-07 -0.0065299116 0 21462500 -0.0065299128 -0.0065299128 -9.4514203e-07 -1.7871204e-06 -1.7901099e-06 7.4180426e-07 -0.0065299128 0 21462600 -0.006529914 -0.006529914 -9.2079004e-07 -1.7401932e-06 -1.7430844e-06 7.2090756e-07 -0.006529914 0 21462700 -0.0065299152 -0.0065299152 -8.9718947e-07 -1.6945708e-06 -1.6973668e-06 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2.7772172e-07 -0.0065299413 0 21465500 -0.0065299421 -0.0065299421 -4.5669885e-07 -8.1775086e-07 -8.1878683e-07 2.6644113e-07 -0.0065299421 0 21465600 -0.006529943 -0.006529943 -4.465851e-07 -7.9709114e-07 -7.980881e-07 2.5542394e-07 -0.006529943 0 21465700 -0.0065299438 -0.0065299438 -4.3674392e-07 -7.7696868e-07 -7.7792781e-07 2.4466474e-07 -0.0065299438 0 21465800 -0.0065299446 -0.0065299446 -4.2716682e-07 -7.573681e-07 -7.5829054e-07 2.3415817e-07 -0.0065299446 0 21465900 -0.0065299454 -0.0065299454 -4.1784565e-07 -7.3827453e-07 -7.3916138e-07 2.2389896e-07 -0.0065299454 0 21466000 -0.0065299461 -0.0065299461 -4.0877253e-07 -7.1967353e-07 -7.2052588e-07 2.1388182e-07 -0.0065299461 0 21466100 -0.0065299469 -0.0065299469 -3.9993985e-07 -7.015511e-07 -7.0236999e-07 2.0410154e-07 -0.0065299469 0 21466200 -0.0065299477 -0.0065299477 -3.9134026e-07 -6.8389367e-07 -6.846801e-07 1.9455297e-07 -0.0065299477 0 21466300 -0.0065299485 -0.0065299485 -3.8296668e-07 -6.6668806e-07 -6.6744301e-07 1.8523104e-07 -0.0065299485 0 21466400 -0.0065299492 -0.0065299492 -3.7481223e-07 -6.4992147e-07 -6.5064591e-07 1.761307e-07 -0.0065299492 0 21466500 -0.00652995 -0.00652995 -3.668703e-07 -6.3358153e-07 -6.3427638e-07 1.67247e-07 -0.00652995 0 21466600 -0.0065299508 -0.0065299508 -3.5913451e-07 -6.1765621e-07 -6.1832236e-07 1.5857505e-07 -0.0065299508 0 21466700 -0.0065299515 -0.0065299515 -3.5159865e-07 -6.0213386e-07 -6.0277215e-07 1.5011005e-07 -0.0065299515 0 21466800 -0.0065299523 -0.0065299523 -3.4425675e-07 -5.8700311e-07 -5.8761441e-07 1.4184726e-07 -0.0065299523 0 21466900 -0.006529953 -0.006529953 -3.3710304e-07 -5.7225302e-07 -5.7283814e-07 1.3378205e-07 -0.006529953 0 21467000 -0.0065299538 -0.0065299538 -3.3013193e-07 -5.5787293e-07 -5.5843266e-07 1.2590981e-07 -0.0065299538 0 21467100 -0.0065299545 -0.0065299545 -3.2333802e-07 -5.438525e-07 -5.4438761e-07 1.1822605e-07 -0.0065299545 0 21467200 -0.0065299552 -0.0065299552 -3.1671609e-07 -5.301817e-07 -5.3069292e-07 1.1072636e-07 -0.0065299552 0 21467300 -0.0065299559 -0.0065299559 -3.1026108e-07 -5.168508e-07 -5.1733887e-07 1.0340642e-07 -0.0065299559 0 21467400 -0.0065299567 -0.0065299567 -3.0396813e-07 -5.0385038e-07 -5.0431597e-07 9.6261967e-08 -0.0065299567 0 21467500 -0.0065299574 -0.0065299574 -2.9783249e-07 -4.9117123e-07 -4.9161506e-07 8.928882e-08 -0.0065299574 0 21467600 -0.0065299581 -0.0065299581 -2.918496e-07 -4.7880451e-07 -4.7922721e-07 8.2482924e-08 -0.0065299581 0 21467700 -0.0065299588 -0.0065299588 -2.8601502e-07 -4.6674155e-07 -4.6714376e-07 7.5840254e-08 -0.0065299588 0 21467800 -0.0065299595 -0.0065299595 -2.8032448e-07 -4.54974e-07 -4.5535635e-07 6.9356908e-08 -0.0065299595 0 21467900 -0.0065299602 -0.0065299602 -2.7477385e-07 -4.4349374e-07 -4.4385683e-07 6.302902e-08 -0.0065299602 0 21468000 -0.0065299609 -0.0065299609 -2.6935911e-07 -4.3229288e-07 -4.3263729e-07 5.685286e-08 -0.0065299609 0 21468100 -0.0065299616 -0.0065299616 -2.6407635e-07 -4.2136375e-07 -4.2169004e-07 5.0824737e-08 -0.0065299616 0 21468200 -0.0065299623 -0.0065299623 -2.5892185e-07 -4.1069896e-07 -4.1100767e-07 4.4941069e-08 -0.0065299623 0 21468300 -0.006529963 -0.006529963 -2.5389196e-07 -4.0029126e-07 -4.0058294e-07 3.9198326e-08 -0.006529963 0 21468400 -0.0065299637 -0.0065299637 -2.4898315e-07 -3.9013368e-07 -3.9040884e-07 3.3593077e-08 -0.0065299637 0 21468500 -0.0065299644 -0.0065299644 -2.4419199e-07 -3.802194e-07 -3.8047854e-07 2.812197e-08 -0.0065299644 0 21468600 -0.0065299651 -0.0065299651 -2.3951521e-07 -3.7054186e-07 -3.7078547e-07 2.2781698e-08 -0.0065299651 0 21468700 -0.0065299658 -0.0065299658 -2.3494959e-07 -3.6109464e-07 -3.6132319e-07 1.7569071e-08 -0.0065299658 0 21468800 -0.0065299665 -0.0065299665 -2.3049201e-07 -3.5187152e-07 -3.5208547e-07 1.2480954e-08 -0.0065299665 0 21468900 -0.0065299671 -0.0065299671 -2.2613949e-07 -3.4286649e-07 -3.4306627e-07 7.5142775e-09 -0.0065299671 0 21469000 -0.0065299678 -0.0065299678 -2.2188911e-07 -3.3407367e-07 -3.3425972e-07 2.6660643e-09 -0.0065299678 0 21469100 -0.0065299685 -0.0065299685 -2.1773804e-07 -3.2548738e-07 -3.2566013e-07 -2.0666098e-09 -0.0065299685 0 21469200 -0.0065299692 -0.0065299692 -2.1368356e-07 -3.1710212e-07 -3.1726195e-07 -6.686602e-09 -0.0065299692 0 21469300 -0.0065299698 -0.0065299698 -2.09723e-07 -3.089125e-07 -3.0905983e-07 -1.1196679e-08 -0.0065299698 0 21469400 -0.0065299705 -0.0065299705 -2.0585381e-07 -3.0091334e-07 -3.0104853e-07 -1.5599562e-08 -0.0065299705 0 21469500 -0.0065299712 -0.0065299712 -2.0207348e-07 -2.9309955e-07 -2.93223e-07 -1.9897891e-08 -0.0065299712 0 21469600 -0.0065299718 -0.0065299718 -1.983796e-07 -2.8546625e-07 -2.855783e-07 -2.4094241e-08 -0.0065299718 0 21469700 -0.0065299725 -0.0065299725 -1.9476984e-07 -2.7800867e-07 -2.7810967e-07 -2.8191169e-08 -0.0065299725 0 21469800 -0.0065299731 -0.0065299731 -1.9124191e-07 -2.7072219e-07 -2.7081247e-07 -3.2191078e-08 -0.0065299731 0 21469900 -0.0065299738 -0.0065299738 -1.8779362e-07 -2.6360227e-07 -2.6368219e-07 -3.609641e-08 -0.0065299738 0 21470000 -0.0065299745 -0.0065299745 -1.8442284e-07 -2.5664459e-07 -2.5671445e-07 -3.9909469e-08 -0.0065299745 0 21470100 -0.0065299751 -0.0065299751 -1.8112748e-07 -2.4984488e-07 -2.49905e-07 -4.3632557e-08 -0.0065299751 0 21470200 -0.0065299758 -0.0065299758 -1.7790554e-07 -2.4319904e-07 -2.4324971e-07 -4.726788e-08 -0.0065299758 0 21470300 -0.0065299764 -0.0065299764 -1.7475508e-07 -2.3670306e-07 -2.3674457e-07 -5.0817609e-08 -0.0065299764 0 21470394 -0.006529977 -0.006529977 -1.7185712e-07 -2.3072999e-07 -2.3076317e-07 -5.4078198e-08 -0.006529977 0 Loop time of 43.8208 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652987616861 -0.00652997700557 -0.00652997701202 Force two-norm initial, final = 1.94519e-05 2.53903e-06 Force max component initial, final = 1.87838e-05 4.45427e-07 Final line search alpha, max atom move = 1 4.45427e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82856 | 0.82856 | 0.82856 | 0.0 | 1.89 Output | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 0.01 Modify | 0.096408 | 0.096408 | 0.096408 | 0.0 | 0.22 Other | | 3.206 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21470394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21470394 -0.0065315948 -0.0065315948 -0.0024856068 0.0012950334 0.0001431304 -0.0088949843 -0.0065315948 0 21470400 -0.0065315972 -0.0065315972 -0.0010580095 0.0013587416 0.00054525473 -0.0050780249 -0.0065315972 0 21470500 -0.0065316018 -0.0065316018 -2.3096879e-06 -1.9546223e-06 -4.6532514e-06 -3.2118997e-07 -0.0065316018 0 21470600 -0.0065316049 -0.0065316049 -2.2390681e-06 -3.8468548e-06 -4.214764e-06 1.3444145e-06 -0.0065316049 0 21470700 -0.006531608 -0.006531608 -2.1761734e-06 -3.7543921e-06 -4.1068946e-06 1.3327664e-06 -0.006531608 0 21470800 -0.0065316109 -0.0065316109 -2.1154619e-06 -3.661e-06 -4.0047439e-06 1.3193583e-06 -0.0065316109 0 21470900 -0.0065316137 -0.0065316137 -2.0568411e-06 -3.5701519e-06 -3.9053839e-06 1.3050125e-06 -0.0065316137 0 21471000 -0.0065316164 -0.0065316164 -2.0002254e-06 -3.4817833e-06 -3.8087266e-06 1.2898336e-06 -0.0065316164 0 21471100 -0.006531619 -0.006531619 -1.9455332e-06 -3.3958229e-06 -3.7146949e-06 1.2739182e-06 -0.006531619 0 21471200 -0.0065316214 -0.0065316214 -1.8926867e-06 -3.3122016e-06 -3.6232141e-06 1.2573556e-06 -0.0065316214 0 21471300 -0.0065316238 -0.0065316238 -1.8416118e-06 -3.2308524e-06 -3.5342116e-06 1.2402284e-06 -0.0065316238 0 21471400 -0.0065316261 -0.0065316261 -1.7922381e-06 -3.15171e-06 -3.4476169e-06 1.2226127e-06 -0.0065316261 0 21471500 -0.0065316283 -0.0065316283 -1.7444981e-06 -3.0747113e-06 -3.3633616e-06 1.2045787e-06 -0.0065316283 0 21471600 -0.0065316305 -0.0065316305 -1.6983277e-06 -2.9997951e-06 -3.2813793e-06 1.1861911e-06 -0.0065316305 0 21471700 -0.0065316325 -0.0065316325 -1.6536658e-06 -2.9269017e-06 -3.2016054e-06 1.1675097e-06 -0.0065316325 0 21471800 -0.0065316345 -0.0065316345 -1.6104538e-06 -2.8559734e-06 -3.1239773e-06 1.1485892e-06 -0.0065316345 0 21471900 -0.0065316365 -0.0065316365 -1.5686361e-06 -2.7869542e-06 -3.0484342e-06 1.1294801e-06 -0.0065316365 0 21472000 -0.0065316383 -0.0065316383 -1.5281593e-06 -2.7197896e-06 -2.974917e-06 1.1102287e-06 -0.0065316383 0 21472100 -0.0065316401 -0.0065316401 -1.4889726e-06 -2.6544268e-06 -2.9033683e-06 1.0908774e-06 -0.0065316401 0 21472200 -0.0065316418 -0.0065316418 -1.4510273e-06 -2.5908145e-06 -2.8337324e-06 1.0714652e-06 -0.0065316418 0 21472300 -0.0065316435 -0.0065316435 -1.4142769e-06 -2.528903e-06 -2.7659553e-06 1.0520275e-06 -0.0065316435 0 21472400 -0.0065316452 -0.0065316452 -1.3786771e-06 -2.4686439e-06 -2.6999843e-06 1.0325969e-06 -0.0065316452 0 21472500 -0.0065316467 -0.0065316467 -1.3441853e-06 -2.4099904e-06 -2.6357685e-06 1.0132029e-06 -0.0065316467 0 21472600 -0.0065316483 -0.0065316483 -1.3107608e-06 -2.3528968e-06 -2.5732582e-06 9.9387253e-07 -0.0065316483 0 21472700 -0.0065316498 -0.0065316498 -1.2783647e-06 -2.2973189e-06 -2.5124054e-06 9.7463022e-07 -0.0065316498 0 21472800 -0.0065316512 -0.0065316512 -1.2469597e-06 -2.2432139e-06 -2.4531633e-06 9.5549814e-07 -0.0065316512 0 21472900 -0.0065316526 -0.0065316526 -1.2165101e-06 -2.19054e-06 -2.3954866e-06 9.3649635e-07 -0.0065316526 0 21473000 -0.006531654 -0.006531654 -1.1869816e-06 -2.1392567e-06 -2.3393311e-06 9.176429e-07 -0.006531654 0 21473100 -0.0065316553 -0.0065316553 -1.1583416e-06 -2.0893249e-06 -2.284654e-06 8.9895403e-07 -0.0065316553 0 21473200 -0.0065316566 -0.0065316566 -1.1305586e-06 -2.0407062e-06 -2.2314137e-06 8.8044427e-07 -0.0065316566 0 21473300 -0.0065316579 -0.0065316579 -1.1036024e-06 -1.9933638e-06 -2.1795699e-06 8.6212658e-07 -0.0065316579 0 21473400 -0.0065316591 -0.0065316591 -1.0774441e-06 -1.9472615e-06 -2.1290833e-06 8.4401248e-07 -0.0065316591 0 21473500 -0.0065316603 -0.0065316603 -1.0520561e-06 -1.9023646e-06 -2.0799159e-06 8.2611215e-07 -0.0065316603 0 21473600 -0.0065316615 -0.0065316615 -1.0274117e-06 -1.858639e-06 -2.0320306e-06 8.084345e-07 -0.0065316615 0 21473700 -0.0065316626 -0.0065316626 -1.0034854e-06 -1.816052e-06 -1.9853914e-06 7.909873e-07 -0.0065316626 0 21473800 -0.0065316637 -0.0065316637 -9.8025255e-07 -1.7745714e-06 -1.9399636e-06 7.7377729e-07 -0.0065316637 0 21473900 -0.0065316648 -0.0065316648 -9.5768972e-07 -1.7341662e-06 -1.8957132e-06 7.5681021e-07 -0.0065316648 0 21474000 -0.0065316659 -0.0065316659 -9.3577423e-07 -1.6948064e-06 -1.8526072e-06 7.4009088e-07 -0.0065316659 0 21474100 -0.0065316669 -0.0065316669 -9.1448433e-07 -1.6564626e-06 -1.8106138e-06 7.2362331e-07 -0.0065316669 0 21474200 -0.006531668 -0.006531668 -8.9379912e-07 -1.6191064e-06 -1.7697018e-06 7.0741077e-07 -0.006531668 0 21474300 -0.006531669 -0.006531669 -8.7369848e-07 -1.5827102e-06 -1.7298411e-06 6.9145579e-07 -0.006531669 0 21474400 -0.00653167 -0.00653167 -8.541631e-07 -1.5472472e-06 -1.6910024e-06 6.7576028e-07 -0.00653167 0 21474500 -0.0065316709 -0.0065316709 -8.3517437e-07 -1.5126914e-06 -1.6531573e-06 6.6032556e-07 -0.0065316709 0 21474600 -0.0065316719 -0.0065316719 -8.167144e-07 -1.4790175e-06 -1.6162781e-06 6.4515238e-07 -0.0065316719 0 21474700 -0.0065316728 -0.0065316728 -7.9876597e-07 -1.4462009e-06 -1.580338e-06 6.3024107e-07 -0.0065316728 0 21474800 -0.0065316737 -0.0065316737 -7.813125e-07 -1.4142179e-06 -1.545311e-06 6.1559141e-07 -0.0065316737 0 21474900 -0.0065316746 -0.0065316746 -7.6433804e-07 -1.3830453e-06 -1.5111717e-06 6.0120287e-07 -0.0065316746 0 21475000 -0.0065316755 -0.0065316755 -7.4782721e-07 -1.3526606e-06 -1.4778955e-06 5.8707445e-07 -0.0065316755 0 21475100 -0.0065316763 -0.0065316763 -7.3176522e-07 -1.323042e-06 -1.4454586e-06 5.732049e-07 -0.0065316763 0 21475200 -0.0065316772 -0.0065316772 -7.1613779e-07 -1.2941682e-06 -1.4138378e-06 5.595926e-07 -0.0065316772 0 21475300 -0.006531678 -0.006531678 -7.0093117e-07 -1.2660188e-06 -1.3830105e-06 5.462357e-07 -0.006531678 0 21475400 -0.0065316788 -0.0065316788 -6.8613212e-07 -1.2385736e-06 -1.3529548e-06 5.3313208e-07 -0.0065316788 0 21475500 -0.0065316796 -0.0065316796 -6.7172787e-07 -1.2118134e-06 -1.3236496e-06 5.2027937e-07 -0.0065316796 0 21475600 -0.0065316804 -0.0065316804 -6.577061e-07 -1.1857191e-06 -1.2950742e-06 5.0767505e-07 -0.0065316804 0 21475700 -0.0065316812 -0.0065316812 -6.4405493e-07 -1.1602727e-06 -1.2672085e-06 4.9531638e-07 -0.0065316812 0 21475800 -0.006531682 -0.006531682 -6.307629e-07 -1.1354561e-06 -1.2400331e-06 4.8320049e-07 -0.006531682 0 21475900 -0.0065316828 -0.0065316828 -6.1781896e-07 -1.1112522e-06 -1.213529e-06 4.7132436e-07 -0.0065316828 0 21476000 -0.0065316835 -0.0065316835 -6.0521243e-07 -1.0876442e-06 -1.1876779e-06 4.5968486e-07 -0.0065316835 0 21476100 -0.0065316843 -0.0065316843 -5.9293303e-07 -1.0646158e-06 -1.162462e-06 4.4827874e-07 -0.0065316843 0 21476200 -0.006531685 -0.006531685 -5.8097081e-07 -1.0421512e-06 -1.1378639e-06 4.3710265e-07 -0.006531685 0 21476300 -0.0065316857 -0.0065316857 -5.6931617e-07 -1.020235e-06 -1.1138667e-06 4.261532e-07 -0.0065316857 0 21476400 -0.0065316864 -0.0065316864 -5.5795984e-07 -9.9885222e-07 -1.0904542e-06 4.154269e-07 -0.0065316864 0 21476500 -0.0065316871 -0.0065316871 -5.4689288e-07 -9.7798844e-07 -1.0676104e-06 4.0492022e-07 -0.0065316871 0 21476600 -0.0065316878 -0.0065316878 -5.3610664e-07 -9.5762955e-07 -1.04532e-06 3.9462958e-07 -0.0065316878 0 21476700 -0.0065316885 -0.0065316885 -5.2559276e-07 -9.3776186e-07 -1.0235678e-06 3.8455139e-07 -0.0065316885 0 21476800 -0.0065316892 -0.0065316892 -5.1534317e-07 -9.1837208e-07 -1.0023394e-06 3.7468202e-07 -0.0065316892 0 21476900 -0.0065316899 -0.0065316899 -5.0535007e-07 -8.9944732e-07 -9.816207e-07 3.6501781e-07 -0.0065316899 0 21477000 -0.0065316906 -0.0065316906 -4.9560592e-07 -8.8097503e-07 -9.6139784e-07 3.5555512e-07 -0.0065316906 0 21477100 -0.0065316912 -0.0065316912 -4.8610341e-07 -8.6294301e-07 -9.4165751e-07 3.4629029e-07 -0.0065316912 0 21477200 -0.0065316919 -0.0065316919 -4.7683552e-07 -8.4533947e-07 -9.2238677e-07 3.3721967e-07 -0.0065316919 0 21477300 -0.0065316925 -0.0065316925 -4.6779542e-07 -8.2815288e-07 -9.03573e-07 3.2833962e-07 -0.0065316925 0 21477400 -0.0065316932 -0.0065316932 -4.589765e-07 -8.1137208e-07 -8.8520395e-07 3.1964653e-07 -0.0065316932 0 21477500 -0.0065316938 -0.0065316938 -4.5037241e-07 -7.9498624e-07 -8.6726776e-07 3.1113678e-07 -0.0065316938 0 21477600 -0.0065316944 -0.0065316944 -4.4197696e-07 -7.789848e-07 -8.4975288e-07 3.028068e-07 -0.0065316944 0 21477700 -0.006531695 -0.006531695 -4.3378418e-07 -7.6335751e-07 -8.3264806e-07 2.9465305e-07 -0.006531695 0 21477800 -0.0065316957 -0.0065316957 -4.257883e-07 -7.4809446e-07 -8.1594241e-07 2.8667199e-07 -0.0065316957 0 21477900 -0.0065316963 -0.0065316963 -4.1798371e-07 -7.3318596e-07 -7.9962535e-07 2.7886017e-07 -0.0065316963 0 21478000 -0.0065316969 -0.0065316969 -4.1036502e-07 -7.1862262e-07 -7.8368655e-07 2.712141e-07 -0.0065316969 0 21478100 -0.0065316975 -0.0065316975 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-0.0065317027 -3.4332706e-07 -5.9008796e-07 -6.4303758e-07 2.0314437e-07 -0.0065317027 0 21479100 -0.0065317032 -0.0065317032 -3.3744116e-07 -5.7877251e-07 -6.3065815e-07 1.9710719e-07 -0.0065317032 0 21479200 -0.0065317038 -0.0065317038 -3.3168805e-07 -5.6770823e-07 -6.1855397e-07 1.9119803e-07 -0.0065317038 0 21479300 -0.0065317043 -0.0065317043 -3.2606417e-07 -5.5688866e-07 -6.0671793e-07 1.8541407e-07 -0.0065317043 0 21479400 -0.0065317049 -0.0065317049 -3.2056602e-07 -5.4630747e-07 -5.9514313e-07 1.7975253e-07 -0.0065317049 0 21479500 -0.0065317054 -0.0065317054 -3.1519025e-07 -5.359586e-07 -5.8382288e-07 1.7421072e-07 -0.0065317054 0 21479600 -0.0065317059 -0.0065317059 -3.0993358e-07 -5.2583606e-07 -5.7275063e-07 1.6878596e-07 -0.0065317059 0 21479700 -0.0065317065 -0.0065317065 -3.0479284e-07 -5.1593409e-07 -5.6192007e-07 1.6347564e-07 -0.0065317065 0 21479800 -0.006531707 -0.006531707 -2.9976495e-07 -5.0624706e-07 -5.5132502e-07 1.5827722e-07 -0.006531707 0 21479900 -0.0065317075 -0.0065317075 -2.9484694e-07 -4.9676951e-07 -5.409595e-07 1.5318818e-07 -0.0065317075 0 21480000 -0.0065318239 -0.0065318239 -3.0986794e-07 -2.8957462e-07 -6.8220262e-07 4.2173431e-08 -0.0065318239 0 21480100 -0.0065318244 -0.0065318244 -3.0411501e-07 -5.1467089e-07 -5.6195442e-07 1.6428028e-07 -0.0065318244 0 21480200 -0.006531825 -0.006531825 -2.9918401e-07 -5.0569288e-07 -5.5113372e-07 1.5927458e-07 -0.006531825 0 21480300 -0.0065318255 -0.0065318255 -2.9435895e-07 -4.964159e-07 -5.4097943e-07 1.5431849e-07 -0.0065318255 0 21480394 -0.006531826 -0.006531826 -2.8991738e-07 -4.878731e-07 -5.3163156e-07 1.4975252e-07 -0.006531826 0 Loop time of 43.6901 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653159482312 -0.00653182597532 -0.00653182598052 Force two-norm initial, final = 2.45343e-05 2.28015e-06 Force max component initial, final = 2.35767e-05 3.76356e-07 Final line search alpha, max atom move = 1 3.76356e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.898 | 38.898 | 38.898 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1712 | 1.1712 | 1.1712 | 0.0 | 2.68 Output | 0.0032175 | 0.0032175 | 0.0032175 | 0.0 | 0.01 Modify | 0.030926 | 0.030926 | 0.030926 | 0.0 | 0.07 Other | | 3.587 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21480394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21480394 -0.006534037 -0.006534037 -0.0033703225 0.0014828464 -4.494237e-06 -0.01158932 -0.006534037 0 21480400 -0.0065340409 -0.0065340409 -0.0014342023 0.0016735318 0.00061974595 -0.0065958846 -0.0065340409 0 21480500 -0.0065340482 -0.0065340482 -3.0395568e-06 -1.9476348e-06 -6.1110368e-06 -1.0599987e-06 -0.0065340482 0 21480600 -0.0065340531 -0.0065340531 -2.9490504e-06 -4.460781e-06 -5.5348755e-06 1.1485053e-06 -0.0065340531 0 21480700 -0.0065340578 -0.0065340578 -2.8681193e-06 -4.3620411e-06 -5.4034352e-06 1.1611185e-06 -0.0065340578 0 21480800 -0.0065340624 -0.0065340624 -2.7900003e-06 -4.2612756e-06 -5.2790417e-06 1.1703164e-06 -0.0065340624 0 21480900 -0.0065340667 -0.0065340667 -2.7145731e-06 -4.1631164e-06 -5.1578486e-06 1.1772457e-06 -0.0065340667 0 21481000 -0.0065340709 -0.0065340709 -2.6417261e-06 -4.0675032e-06 -5.0397596e-06 1.1820844e-06 -0.0065340709 0 21481100 -0.0065340748 -0.0065340748 -2.5713532e-06 -3.9743662e-06 -4.9246917e-06 1.1849983e-06 -0.0065340748 0 21481200 -0.0065340787 -0.0065340787 -2.5033534e-06 -3.8836374e-06 -4.8125646e-06 1.1861419e-06 -0.0065340787 0 21481300 -0.0065340824 -0.0065340824 -2.4376304e-06 -3.7952509e-06 -4.7033e-06 1.1856598e-06 -0.0065340824 0 21481400 -0.0065340859 -0.0065340859 -2.3740925e-06 -3.7091425e-06 -4.5968216e-06 1.1836865e-06 -0.0065340859 0 21481500 -0.0065340893 -0.0065340893 -2.3126526e-06 -3.6252501e-06 -4.4930554e-06 1.1803478e-06 -0.0065340893 0 21481600 -0.0065340926 -0.0065340926 -2.2532273e-06 -3.5435132e-06 -4.3919292e-06 1.1757605e-06 -0.0065340926 0 21481700 -0.0065340957 -0.0065340957 -2.1957373e-06 -3.4638731e-06 -4.2933728e-06 1.170034e-06 -0.0065340957 0 21481800 -0.0065340988 -0.0065340988 -2.1401069e-06 -3.3862727e-06 -4.197318e-06 1.1632699e-06 -0.0065340988 0 21481900 -0.0065341017 -0.0065341017 -2.086264e-06 -3.3106566e-06 -4.1036982e-06 1.1555629e-06 -0.0065341017 0 21482000 -0.0065341045 -0.0065341045 -2.0341395e-06 -3.236971e-06 -4.0124489e-06 1.1470013e-06 -0.0065341045 0 21482100 -0.0065341072 -0.0065341072 -1.9836678e-06 -3.1651635e-06 -3.923507e-06 1.1376672e-06 -0.0065341072 0 21482200 -0.0065341099 -0.0065341099 -1.9347859e-06 -3.0951832e-06 -3.8368113e-06 1.1276368e-06 -0.0065341099 0 21482300 -0.0065341124 -0.0065341124 -1.8874338e-06 -3.0269807e-06 -3.7523021e-06 1.1169812e-06 -0.0065341124 0 21482400 -0.0065341148 -0.0065341148 -1.8415543e-06 -2.9605078e-06 -3.6699215e-06 1.1057665e-06 -0.0065341148 0 21482500 -0.0065341172 -0.0065341172 -1.7970924e-06 -2.895718e-06 -3.5896131e-06 1.0940539e-06 -0.0065341172 0 21482600 -0.0065341195 -0.0065341195 -1.7539957e-06 -2.8325657e-06 -3.5113217e-06 1.0819004e-06 -0.0065341195 0 21482700 -0.0065341217 -0.0065341217 -1.712214e-06 -2.7710069e-06 -3.4349939e-06 1.0693588e-06 -0.0065341217 0 21482800 -0.0065341238 -0.0065341238 -1.6716993e-06 -2.7109985e-06 -3.3605777e-06 1.0564782e-06 -0.0065341238 0 21482900 -0.0065341259 -0.0065341259 -1.6324058e-06 -2.6524989e-06 -3.2880224e-06 1.0433039e-06 -0.0065341259 0 21483000 -0.0065341279 -0.0065341279 -1.5942894e-06 -2.5954674e-06 -3.2172786e-06 1.0298779e-06 -0.0065341279 0 21483100 -0.0065341298 -0.0065341298 -1.557308e-06 -2.5398646e-06 -3.1482985e-06 1.0162392e-06 -0.0065341298 0 21483200 -0.0065341317 -0.0065341317 -1.5214212e-06 -2.4856522e-06 -3.0810351e-06 1.0024239e-06 -0.0065341317 0 21483300 -0.0065341336 -0.0065341336 -1.4865903e-06 -2.4327929e-06 -3.0154432e-06 9.8846504e-07 -0.0065341336 0 21483400 -0.0065341353 -0.0065341353 -1.4527784e-06 -2.3812503e-06 -2.9514784e-06 9.7439347e-07 -0.0065341353 0 21483500 -0.0065341371 -0.0065341371 -1.4199498e-06 -2.3309891e-06 -2.8890977e-06 9.6023742e-07 -0.0065341371 0 21483600 -0.0065341387 -0.0065341387 -1.3880705e-06 -2.2819752e-06 -2.8282592e-06 9.46023e-07 -0.0065341387 0 21483700 -0.0065341404 -0.0065341404 -1.3571077e-06 -2.2341751e-06 -2.768922e-06 9.3177417e-07 -0.0065341404 0 21483800 -0.0065341419 -0.0065341419 -1.32703e-06 -2.1875564e-06 -2.7110465e-06 9.1751298e-07 -0.0065341419 0 21483900 -0.0065341435 -0.0065341435 -1.2978074e-06 -2.1420876e-06 -2.6545941e-06 9.0325965e-07 -0.0065341435 0 21484000 -0.006534145 -0.006534145 -1.2694108e-06 -2.0977379e-06 -2.5995272e-06 8.8903276e-07 -0.006534145 0 21484100 -0.0065341464 -0.0065341464 -1.2418125e-06 -2.0544776e-06 -2.5458091e-06 8.748492e-07 -0.0065341464 0 21484200 -0.0065341478 -0.0065341478 -1.2149858e-06 -2.0122775e-06 -2.4934043e-06 8.6072449e-07 -0.0065341478 0 21484300 -0.0065341492 -0.0065341492 -1.188905e-06 -1.9711096e-06 -2.4422781e-06 8.4667273e-07 -0.0065341492 0 21484400 -0.0065341506 -0.0065341506 -1.1635455e-06 -1.9309463e-06 -2.3923969e-06 8.3270674e-07 -0.0065341506 0 21484500 -0.0065341519 -0.0065341519 -1.1388835e-06 -1.891761e-06 -2.3437278e-06 8.1883819e-07 -0.0065341519 0 21484600 -0.0065341532 -0.0065341532 -1.1148963e-06 -1.8535277e-06 -2.2962388e-06 8.0507761e-07 -0.0065341532 0 21484700 -0.0065341544 -0.0065341544 -1.0915619e-06 -1.8162212e-06 -2.249899e-06 7.9143448e-07 -0.0065341544 0 21484800 -0.0065341557 -0.0065341557 -1.0688592e-06 -1.7798168e-06 -2.204678e-06 7.7791736e-07 -0.0065341557 0 21484900 -0.0065341569 -0.0065341569 -1.0467678e-06 -1.7442908e-06 -2.1605466e-06 7.6453392e-07 -0.0065341569 0 21485000 -0.006534158 -0.006534158 -1.0252683e-06 -1.7096199e-06 -2.117476e-06 7.5129094e-07 -0.006534158 0 21485100 -0.0065341592 -0.0065341592 -1.0043418e-06 -1.6757815e-06 -2.0754383e-06 7.3819451e-07 -0.0065341592 0 21485200 -0.0065341603 -0.0065341603 -9.8397009e-07 -1.6427536e-06 -2.0344066e-06 7.2524996e-07 -0.0065341603 0 21485300 -0.0065341614 -0.0065341614 -9.6413579e-07 -1.6105149e-06 -1.9943545e-06 7.1246197e-07 -0.0065341614 0 21485400 -0.0065341624 -0.0065341624 -9.4482203e-07 -1.5790446e-06 -1.9552561e-06 6.9983461e-07 -0.0065341624 0 21485500 -0.0065341635 -0.0065341635 -9.2601259e-07 -1.5483224e-06 -1.9170868e-06 6.8737136e-07 -0.0065341635 0 21485600 -0.0065341645 -0.0065341645 -9.0769183e-07 -1.5183287e-06 -1.879822e-06 6.7507522e-07 -0.0065341645 0 21485700 -0.0065341655 -0.0065341655 -8.8984468e-07 -1.4890445e-06 -1.8434382e-06 6.6294864e-07 -0.0065341655 0 21485800 -0.0065341665 -0.0065341665 -8.7245658e-07 -1.460451e-06 -1.8079124e-06 6.5099366e-07 -0.0065341665 0 21485900 -0.0065341675 -0.0065341675 -8.5551349e-07 -1.4325301e-06 -1.7732222e-06 6.3921192e-07 -0.0065341675 0 21486000 -0.0065341684 -0.0065341684 -8.390019e-07 -1.4052644e-06 -1.7393459e-06 6.2760464e-07 -0.0065341684 0 21486100 -0.0065341694 -0.0065341694 -8.2290876e-07 -1.3786367e-06 -1.7062623e-06 6.1617271e-07 -0.0065341694 0 21486200 -0.0065341703 -0.0065341703 -8.0722143e-07 -1.3526303e-06 -1.6739507e-06 6.0491669e-07 -0.0065341703 0 21486300 -0.0065341712 -0.0065341712 -7.9192776e-07 -1.327229e-06 -1.6423911e-06 5.9383683e-07 -0.0065341712 0 21486400 -0.0065341721 -0.0065341721 -7.7701602e-07 -1.3024171e-06 -1.6115641e-06 5.8293311e-07 -0.0065341721 0 21486500 -0.0065341729 -0.0065341729 -7.6247483e-07 -1.2781792e-06 -1.5814506e-06 5.722053e-07 -0.0065341729 0 21486600 -0.0065341738 -0.0065341738 -7.4829325e-07 -1.2545005e-06 -1.5520321e-06 5.6165287e-07 -0.0065341738 0 21486700 -0.0065341746 -0.0065341746 -7.3446068e-07 -1.2313665e-06 -1.5232907e-06 5.5127514e-07 -0.0065341746 0 21486800 -0.0065341754 -0.0065341754 -7.2096691e-07 -1.208763e-06 -1.4952089e-06 5.410712e-07 -0.0065341754 0 21486900 -0.0065341762 -0.0065341762 -7.0780204e-07 -1.1866764e-06 -1.4677697e-06 5.3104e-07 -0.0065341762 0 21487000 -0.006534177 -0.006534177 -6.9495653e-07 -1.1650933e-06 -1.4409566e-06 5.2118031e-07 -0.006534177 0 21487100 -0.0065341778 -0.0065341778 -6.8242111e-07 -1.1440007e-06 -1.4147534e-06 5.1149076e-07 -0.0065341778 0 21487200 -0.0065341786 -0.0065341786 -6.7018689e-07 -1.1233859e-06 -1.3891446e-06 5.0196984e-07 -0.0065341786 0 21487300 -0.0065341793 -0.0065341793 -6.582452e-07 -1.1032368e-06 -1.3641147e-06 4.9261596e-07 -0.0065341793 0 21487400 -0.0065341801 -0.0065341801 -6.4658769e-07 -1.0835414e-06 -1.3396491e-06 4.8342738e-07 -0.0065341801 0 21487500 -0.0065341808 -0.0065341808 -6.352063e-07 -1.064288e-06 -1.3157332e-06 4.7440233e-07 -0.0065341808 0 21487600 -0.0065341815 -0.0065341815 -6.2409319e-07 -1.0454653e-06 -1.2923531e-06 4.6553888e-07 -0.0065341815 0 21487700 -0.0065341823 -0.0065341823 -6.132408e-07 -1.0270624e-06 -1.2694951e-06 4.5683509e-07 -0.0065341823 0 21487800 -0.006534183 -0.006534183 -6.0264182e-07 -1.0090685e-06 -1.2471458e-06 4.4828892e-07 -0.006534183 0 21487900 -0.0065341837 -0.0065341837 -5.9228914e-07 -9.9147325e-07 -1.2252925e-06 4.3989832e-07 -0.0065341837 0 21488000 -0.0065341843 -0.0065341843 -5.821759e-07 -9.7426647e-07 -1.2039224e-06 4.3166113e-07 -0.0065341843 0 21488100 -0.006534185 -0.006534185 -5.7229548e-07 -9.5743833e-07 -1.1830233e-06 4.2357518e-07 -0.006534185 0 21488200 -0.0065341857 -0.0065341857 -5.6264142e-07 -9.4097925e-07 -1.1625833e-06 4.1563831e-07 -0.0065341857 0 21488300 -0.0065341863 -0.0065341863 -5.532075e-07 -9.2487987e-07 -1.1425909e-06 4.0784824e-07 -0.0065341863 0 21488400 -0.006534187 -0.006534187 -5.4398769e-07 -9.0913117e-07 -1.1230347e-06 4.0020275e-07 -0.006534187 0 21488500 -0.0065341876 -0.0065341876 -5.3497614e-07 -8.9372426e-07 -1.1039037e-06 3.9269956e-07 -0.0065341876 0 21488600 -0.0065341883 -0.0065341883 -5.2616717e-07 -8.7865059e-07 -1.0851873e-06 3.8533641e-07 -0.0065341883 0 21488700 -0.0065341889 -0.0065341889 -5.1755531e-07 -8.6390179e-07 -1.0668751e-06 3.7811098e-07 -0.0065341889 0 21488800 -0.0065341895 -0.0065341895 -5.0913524e-07 -8.4946971e-07 -1.048957e-06 3.7102101e-07 -0.0065341895 0 21488900 -0.0065341901 -0.0065341901 -5.0090179e-07 -8.3534645e-07 -1.0314231e-06 3.6406419e-07 -0.0065341901 0 21489000 -0.0065341907 -0.0065341907 -4.9284997e-07 -8.215243e-07 -1.0142638e-06 3.5723822e-07 -0.0065341907 0 21489100 -0.0065341913 -0.0065341913 -4.8497493e-07 -8.0799578e-07 -9.9746987e-07 3.5054086e-07 -0.0065341913 0 21489200 -0.0065341919 -0.0065341919 -4.7727197e-07 -7.9475357e-07 -9.8103214e-07 3.4396982e-07 -0.0065341919 0 21489300 -0.0065341925 -0.0065341925 -4.6973654e-07 -7.817906e-07 -9.6494184e-07 3.3752283e-07 -0.0065341925 0 21489400 -0.006534193 -0.006534193 -4.6236423e-07 -7.6909995e-07 -9.4919037e-07 3.3119764e-07 -0.006534193 0 21489500 -0.0065341936 -0.0065341936 -4.5515072e-07 -7.5667489e-07 -9.3376933e-07 3.2499205e-07 -0.0065341936 0 21489600 -0.0065341942 -0.0065341942 -4.4809189e-07 -7.445089e-07 -9.1867061e-07 3.1890385e-07 -0.0065341942 0 21489700 -0.0065341947 -0.0065341947 -4.4118367e-07 -7.3259558e-07 -9.0388626e-07 3.1293082e-07 -0.0065341947 0 21489800 -0.0065341953 -0.0065341953 -4.3442218e-07 -7.2092875e-07 -8.894086e-07 3.0707081e-07 -0.0065341953 0 21489900 -0.0065341958 -0.0065341958 -4.278036e-07 -7.0950239e-07 -8.752301e-07 3.0132168e-07 -0.0065341958 0 21490000 -0.0065341964 -0.0065341964 -4.2132426e-07 -6.9831062e-07 -8.6134346e-07 2.956813e-07 -0.0065341964 0 21490100 -0.0065341969 -0.0065341969 -4.1498057e-07 -6.8734772e-07 -8.4774156e-07 2.9014758e-07 -0.0065341969 0 21490200 -0.0065341974 -0.0065341974 -4.0876906e-07 -6.7660812e-07 -8.3441748e-07 2.8471844e-07 -0.0065341974 0 21490300 -0.0065341979 -0.0065341979 -4.0268635e-07 -6.6608642e-07 -8.2136448e-07 2.7939186e-07 -0.0065341979 0 21490394 -0.0065341984 -0.0065341984 -3.9708312e-07 -6.5638999e-07 -8.0933597e-07 2.7447659e-07 -0.0065341984 0 Loop time of 43.8468 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653403695557 -0.00653419841701 -0.00653419842215 Force two-norm initial, final = 3.18066e-05 2.26798e-06 Force max component initial, final = 3.07112e-05 3.3276e-07 Final line search alpha, max atom move = 1 3.3276e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1661 | 1.1661 | 1.1661 | 0.0 | 2.66 Output | 0.0033753 | 0.0033753 | 0.0033753 | 0.0 | 0.01 Modify | 0.067538 | 0.067538 | 0.067538 | 0.0 | 0.15 Other | | 3.11 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21490394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21490394 -0.0065372079 -0.0065372079 -0.0045402493 0.0013849564 -0.0002985803 -0.014707124 -0.0065372079 0 21490400 -0.0065372142 -0.0065372142 -0.0019309575 0.0018654269 0.00066663808 -0.0083249376 -0.0065372142 0 21490500 -0.0065372251 -0.0065372251 -3.7442758e-06 -1.5958882e-06 -7.4157488e-06 -2.2211903e-06 -0.0065372251 0 21490600 -0.0065372324 -0.0065372324 -3.6354982e-06 -4.6583322e-06 -6.8457894e-06 5.9762695e-07 -0.0065372324 0 21490700 -0.0065372394 -0.0065372394 -3.5379255e-06 -4.5623778e-06 -6.6941192e-06 6.4272038e-07 -0.0065372394 0 21490800 -0.0065372461 -0.0065372461 -3.4437371e-06 -4.4633592e-06 -6.550368e-06 6.8251599e-07 -0.0065372461 0 21490900 -0.0065372526 -0.0065372526 -3.3527873e-06 -4.3667928e-06 -6.4100935e-06 7.1852435e-07 -0.0065372526 0 21491000 -0.0065372588 -0.0065372588 -3.2649416e-06 -4.2726263e-06 -6.2731966e-06 7.5099818e-07 -0.0065372588 0 21491100 -0.0065372648 -0.0065372648 -3.1800716e-06 -4.1807956e-06 -6.1395933e-06 7.801741e-07 -0.0065372648 0 21491200 -0.0065372705 -0.0065372705 -3.0980554e-06 -4.0912384e-06 -6.009202e-06 8.0627416e-07 -0.0065372705 0 21491300 -0.006537276 -0.006537276 -3.0187768e-06 -4.0038942e-06 -5.8819432e-06 8.2950683e-07 -0.006537276 0 21491400 -0.0065372813 -0.0065372813 -2.9421252e-06 -3.9187044e-06 -5.7577391e-06 8.5006771e-07 -0.0065372813 0 21491500 -0.0065372865 -0.0065372865 -2.8679952e-06 -3.8356119e-06 -5.6365141e-06 8.6814037e-07 -0.0065372865 0 21491600 -0.0065372914 -0.0065372914 -2.7962863e-06 -3.7545614e-06 -5.5181945e-06 8.8389705e-07 -0.0065372914 0 21491700 -0.0065372961 -0.0065372961 -2.7269027e-06 -3.6754992e-06 -5.4027083e-06 8.9749931e-07 -0.0065372961 0 21491800 -0.0065373007 -0.0065373007 -2.6597532e-06 -3.5983729e-06 -5.2899853e-06 9.0909874e-07 -0.0065373007 0 21491900 -0.0065373051 -0.0065373051 -2.5947505e-06 -3.523132e-06 -5.179957e-06 9.1883749e-07 -0.0065373051 0 21492000 -0.0065373094 -0.0065373094 -2.5318116e-06 -3.449727e-06 -5.0725567e-06 9.2684887e-07 -0.0065373094 0 21492100 -0.0065373135 -0.0065373135 -2.4708571e-06 -3.3781099e-06 -4.9677193e-06 9.3325786e-07 -0.0065373135 0 21492200 -0.0065373175 -0.0065373175 -2.4118113e-06 -3.3082342e-06 -4.8653813e-06 9.3818163e-07 -0.0065373175 0 21492300 -0.0065373213 -0.0065373213 -2.3546017e-06 -3.2400545e-06 -4.7654807e-06 9.4173002e-07 -0.0065373213 0 21492400 -0.006537325 -0.006537325 -2.2991593e-06 -3.1735267e-06 -4.6679572e-06 9.4400593e-07 -0.006537325 0 21492500 -0.0065373286 -0.0065373286 -2.245418e-06 -3.108608e-06 -4.5727517e-06 9.4510577e-07 -0.0065373286 0 21492600 -0.0065373321 -0.0065373321 -2.1933145e-06 -3.0452567e-06 -4.4798068e-06 9.4511986e-07 -0.0065373321 0 21492700 -0.0065373354 -0.0065373354 -2.1427885e-06 -2.9834321e-06 -4.3890663e-06 9.4413281e-07 -0.0065373354 0 21492800 -0.0065373387 -0.0065373387 -2.0937823e-06 -2.9230948e-06 -4.3004757e-06 9.4222376e-07 -0.0065373387 0 21492900 -0.0065373418 -0.0065373418 -2.0462404e-06 -2.8642065e-06 -4.2139815e-06 9.3946688e-07 -0.0065373418 0 21493000 -0.0065373449 -0.0065373449 -2.00011e-06 -2.8067297e-06 -4.1295317e-06 9.3593152e-07 -0.0065373449 0 21493100 -0.0065373478 -0.0065373478 -1.9553404e-06 -2.7506282e-06 -4.0470754e-06 9.3168255e-07 -0.0065373478 0 21493200 -0.0065373507 -0.0065373507 -1.911883e-06 -2.6958664e-06 -3.9665633e-06 9.267807e-07 -0.0065373507 0 21493300 -0.0065373535 -0.0065373535 -1.8696914e-06 -2.64241e-06 -3.887947e-06 9.2128267e-07 -0.0065373535 0 21493400 -0.0065373562 -0.0065373562 -1.8287211e-06 -2.5902255e-06 -3.8111793e-06 9.152415e-07 -0.0065373562 0 21493500 -0.0065373588 -0.0065373588 -1.7889292e-06 -2.5392802e-06 -3.7362143e-06 9.0870675e-07 -0.0065373588 0 21493600 -0.0065373613 -0.0065373613 -1.750275e-06 -2.4895424e-06 -3.6630072e-06 9.0172468e-07 -0.0065373613 0 21493700 -0.0065373638 -0.0065373638 -1.712719e-06 -2.4409811e-06 -3.5915143e-06 8.9433848e-07 -0.0065373638 0 21493800 -0.0065373662 -0.0065373662 -1.6762236e-06 -2.3935663e-06 -3.521693e-06 8.8658847e-07 -0.0065373662 0 21493900 -0.0065373685 -0.0065373685 -1.6407527e-06 -2.3472687e-06 -3.4535017e-06 8.7851224e-07 -0.0065373685 0 21494000 -0.0065373708 -0.0065373708 -1.6062715e-06 -2.3020597e-06 -3.3868998e-06 8.7014487e-07 -0.0065373708 0 21494100 -0.006537373 -0.006537373 -1.5727468e-06 -2.2579116e-06 -3.3218478e-06 8.6151898e-07 -0.006537373 0 21494200 -0.0065373752 -0.0065373752 -1.5401465e-06 -2.2147974e-06 -3.2583071e-06 8.5266503e-07 -0.0065373752 0 21494300 -0.0065373773 -0.0065373773 -1.5084398e-06 -2.1726907e-06 -3.1962402e-06 8.4361132e-07 -0.0065373773 0 21494400 -0.0065373793 -0.0065373793 -1.4775973e-06 -2.1315659e-06 -3.1356104e-06 8.3438418e-07 -0.0065373793 0 21494500 -0.0065373813 -0.0065373813 -1.4475906e-06 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-1.7691421e-06 -2.6009119e-06 7.3718093e-07 -0.0065373972 0 21495500 -0.0065373988 -0.0065373988 -1.187965e-06 -1.7373068e-06 -2.5539166e-06 7.2732841e-07 -0.0065373988 0 21495600 -0.0065374003 -0.0065374003 -1.1655583e-06 -1.7061936e-06 -2.5079838e-06 7.1750239e-07 -0.0065374003 0 21495700 -0.0065374018 -0.0065374018 -1.1437197e-06 -1.6757842e-06 -2.4630872e-06 7.0771234e-07 -0.0065374018 0 21495800 -0.0065374033 -0.0065374033 -1.1224317e-06 -1.6460611e-06 -2.419201e-06 6.9796699e-07 -0.0065374033 0 21495900 -0.0065374047 -0.0065374047 -1.1016777e-06 -1.617007e-06 -2.3763004e-06 6.8827431e-07 -0.0065374047 0 21496000 -0.0065374061 -0.0065374061 -1.0814415e-06 -1.5886052e-06 -2.3343607e-06 6.7864153e-07 -0.0065374061 0 21496100 -0.0065374075 -0.0065374075 -1.0617074e-06 -1.5608393e-06 -2.2933583e-06 6.690753e-07 -0.0065374075 0 21496200 -0.0065374089 -0.0065374089 -1.0424606e-06 -1.5336934e-06 -2.25327e-06 6.5958161e-07 -0.0065374089 0 21496300 -0.0065374102 -0.0065374102 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21499900 -0.0065374454 -0.0065374454 -5.7240036e-07 -8.5156192e-07 -1.2461179e-06 3.8047877e-07 -0.0065374454 0 21500000 -0.0065374461 -0.0065374461 -5.6426353e-07 -8.3945855e-07 -1.2282672e-06 3.7493518e-07 -0.0065374461 0 21500100 -0.0065374468 -0.0065374468 -5.5629191e-07 -8.2759268e-07 -1.2107683e-06 3.694852e-07 -0.0065374468 0 21500200 -0.0065374476 -0.0065374476 -5.4848135e-07 -8.1595874e-07 -1.1936127e-06 3.6412743e-07 -0.0065374476 0 21500300 -0.0065374483 -0.0065374483 -5.4082779e-07 -8.045513e-07 -1.1767926e-06 3.5886055e-07 -0.0065374483 0 21500394 -0.0065374489 -0.0065374489 -5.3377313e-07 -7.9403012e-07 -1.1612806e-06 3.5399128e-07 -0.0065374489 0 Loop time of 43.8939 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653720792337 -0.00653744890946 -0.00653744891639 Force two-norm initial, final = 4.0128e-05 2.63088e-06 Force max component initial, final = 3.89617e-05 5.43532e-07 Final line search alpha, max atom move = 1 5.43532e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.03 | 40.03 | 40.03 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0137 | 1.0137 | 1.0137 | 0.0 | 2.31 Output | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.05 Modify | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.11 Other | | 2.78 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21500394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21500394 -0.0065406445 -0.0065406445 -0.0047799398 0.0016521144 -8.1335847e-05 -0.015910598 -0.0065406445 0 21500400 -0.006540652 -0.006540652 -0.0020325665 0.0020921696 0.00085081997 -0.009040689 -0.006540652 0 21500500 -0.006540666 -0.006540666 -4.2599249e-06 -9.1484631e-07 -8.4896725e-06 -3.3752559e-06 -0.006540666 0 21500600 -0.0065406758 -0.0065406758 -4.1385094e-06 -4.2766132e-06 -7.9457366e-06 -1.9317843e-07 -0.0065406758 0 21500700 -0.0065406852 -0.0065406852 -4.0288608e-06 -4.1929618e-06 -7.7790262e-06 -1.1459436e-07 -0.0065406852 0 21500800 -0.0065406942 -0.0065406942 -3.9230326e-06 -4.1054675e-06 -7.6206645e-06 -4.2965957e-08 -0.0065406942 0 21500900 -0.0065407029 -0.0065407029 -3.8208595e-06 -4.020109e-06 -7.4659437e-06 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-1.2647488e-06 -2.3565157e-06 5.1446677e-07 -0.006540937 0 21507300 -0.0065409386 -0.0065409386 -1.0188907e-06 -1.2451708e-06 -2.3196903e-06 5.0818899e-07 -0.0065409386 0 21507400 -0.0065409401 -0.0065409401 -1.0025636e-06 -1.2260023e-06 -2.2836343e-06 5.0194563e-07 -0.0065409401 0 21507500 -0.0065409417 -0.0065409417 -9.8660735e-07 -1.2072333e-06 -2.2483296e-06 4.9574085e-07 -0.0065409417 0 21507600 -0.0065409432 -0.0065409432 -9.7101149e-07 -1.1888543e-06 -2.2137586e-06 4.895784e-07 -0.0065409432 0 21507700 -0.0065409447 -0.0065409447 -9.5576604e-07 -1.1708561e-06 -2.1799038e-06 4.8346174e-07 -0.0065409447 0 21507800 -0.0065409461 -0.0065409461 -9.4086134e-07 -1.1532295e-06 -2.1467486e-06 4.7739402e-07 -0.0065409461 0 21507900 -0.0065409476 -0.0065409476 -9.2628802e-07 -1.1359657e-06 -2.1142764e-06 4.7137804e-07 -0.0065409476 0 21508000 -0.006540949 -0.006540949 -9.1203701e-07 -1.1190561e-06 -2.0824713e-06 4.6541639e-07 -0.006540949 0 21508100 -0.0065409504 -0.0065409504 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-7.8545271e-07 -9.6769388e-07 -1.7978495e-06 4.091853e-07 -0.006540962 0 21509100 -0.0065409632 -0.0065409632 -7.7422426e-07 -9.5417013e-07 -1.7724295e-06 4.0392688e-07 -0.0065409632 0 21509200 -0.0065409644 -0.0065409644 -7.6322911e-07 -9.4091263e-07 -1.7475122e-06 3.9873751e-07 -0.0065409644 0 21509300 -0.0065409655 -0.0065409655 -7.5246124e-07 -9.2791518e-07 -1.723086e-06 3.9361743e-07 -0.0065409655 0 21509400 -0.0065409667 -0.0065409667 -7.4191481e-07 -9.1517178e-07 -1.6991395e-06 3.8856681e-07 -0.0065409667 0 21509500 -0.0065409678 -0.0065409678 -7.3158416e-07 -9.0267654e-07 -1.6756617e-06 3.8358572e-07 -0.0065409678 0 21509600 -0.0065409689 -0.0065409689 -7.2146377e-07 -8.904237e-07 -1.6526418e-06 3.7867416e-07 -0.0065409689 0 21509700 -0.00654097 -0.00654097 -7.1154833e-07 -8.7840769e-07 -1.6300693e-06 3.73832e-07 -0.00654097 0 21509800 -0.0065409711 -0.0065409711 -7.0183264e-07 -8.6662307e-07 -1.6079339e-06 3.6905908e-07 -0.0065409711 0 21509900 -0.0065409722 -0.0065409722 -6.9231167e-07 -8.5506449e-07 -1.5862257e-06 3.6435516e-07 -0.0065409722 0 21510000 -0.0065409733 -0.0065409733 -6.8298055e-07 -8.4372678e-07 -1.5649348e-06 3.5971994e-07 -0.0065409733 0 21510100 -0.0065409743 -0.0065409743 -6.7383454e-07 -8.326049e-07 -1.5440518e-06 3.5515305e-07 -0.0065409743 0 21510200 -0.0065409753 -0.0065409753 -6.6486904e-07 -8.216939e-07 -1.5235673e-06 3.5065408e-07 -0.0065409753 0 21510300 -0.0065409764 -0.0065409764 -6.5607957e-07 -8.1098899e-07 -1.5034723e-06 3.4622255e-07 -0.0065409764 0 21510394 -0.0065409773 -0.0065409773 -6.4797411e-07 -8.0111008e-07 -1.4849302e-06 3.4211797e-07 -0.0065409773 0 Loop time of 43.9784 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654064451973 -0.00654097729308 -0.0065409773031 Force two-norm initial, final = 4.35701e-05 3.16523e-06 Force max component initial, final = 4.21334e-05 7.29999e-07 Final line search alpha, max atom move = 1 7.29999e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.842 | 39.842 | 39.842 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0796 | 1.0796 | 1.0796 | 0.0 | 2.45 Output | 0.0032904 | 0.0032904 | 0.0032904 | 0.0 | 0.01 Modify | 0.051411 | 0.051411 | 0.051411 | 0.0 | 0.12 Other | | 3.002 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21510394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21510394 -0.0065444268 -0.0065444268 -0.0050962002 0.0019808812 1.732815e-05 -0.01728681 -0.0065444268 0 21510400 -0.0065444357 -0.0065444357 -0.0021662667 0.0023824026 0.00097023146 -0.0098514341 -0.0065444357 0 21510500 -0.0065444532 -0.0065444532 -4.6271983e-06 4.9275307e-07 -9.5983159e-06 -4.7760321e-06 -0.0065444532 0 21510600 -0.0065444655 -0.0065444655 -4.4976166e-06 -3.3919386e-06 -8.917786e-06 -1.1831251e-06 -0.0065444655 0 21510700 -0.0065444774 -0.0065444774 -4.3800135e-06 -3.3292615e-06 -8.7394426e-06 -1.0713365e-06 -0.0065444774 0 21510800 -0.0065444889 -0.0065444889 -4.2665193e-06 -3.2612888e-06 -8.5702722e-06 -9.6799684e-07 -0.0065444889 0 21510900 -0.0065445 -0.0065445 -4.1569551e-06 -3.195009e-06 -8.4048021e-06 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21519900 -0.0065448614 -0.0065448614 -7.9703741e-07 -7.2964529e-07 -1.9223107e-06 2.608437e-07 -0.0065448614 0 21520000 -0.006544863 -0.006544863 -7.8684306e-07 -7.2055556e-07 -1.8978015e-06 2.5782785e-07 -0.006544863 0 21520100 -0.0065448645 -0.0065448645 -7.7684635e-07 -7.1163352e-07 -1.8737495e-06 2.5484398e-07 -0.0065448645 0 21520200 -0.006544866 -0.006544866 -7.6704245e-07 -7.0287546e-07 -1.8501447e-06 2.5189279e-07 -0.006544866 0 21520300 -0.0065448675 -0.0065448675 -7.5742663e-07 -6.942777e-07 -1.8269771e-06 2.4897494e-07 -0.0065448675 0 21520394 -0.0065448688 -0.0065448688 -7.4855513e-07 -6.863388e-07 -1.8055897e-06 2.4626307e-07 -0.0065448688 0 Loop time of 43.8628 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654442680889 -0.00654486882466 -0.00654486883921 Force two-norm initial, final = 4.74563e-05 3.81402e-06 Force max component initial, final = 4.57584e-05 9.10098e-07 Final line search alpha, max atom move = 1 9.10098e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.388 | 39.388 | 39.388 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94604 | 0.94604 | 0.94604 | 0.0 | 2.16 Output | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 0.01 Modify | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.12 Other | | 3.474 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21520394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21520394 -0.0065487119 -0.0065487119 -0.0056007148 0.001349848 0.00018084119 -0.018332833 -0.0065487119 0 21520400 -0.0065487218 -0.0065487218 -0.002378066 0.002072184 0.0012084125 -0.010414794 -0.0065487218 0 21520500 -0.0065487424 -0.0065487424 -4.8308827e-06 1.2296999e-06 -9.6191975e-06 -6.1031506e-06 -0.0065487424 0 21520600 -0.0065487574 -0.0065487574 -4.6978534e-06 -2.1216203e-06 -9.7144108e-06 -2.2575289e-06 -0.0065487574 0 21520700 -0.0065487718 -0.0065487718 -4.5761069e-06 -2.0818388e-06 -9.5306591e-06 -2.115823e-06 -0.0065487718 0 21520800 -0.0065487858 -0.0065487858 -4.4586397e-06 -2.0380277e-06 -9.3542039e-06 -1.9836876e-06 -0.0065487858 0 21520900 -0.0065487993 -0.0065487993 -4.3452658e-06 -1.9954448e-06 -9.1814317e-06 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8.7891131e-08 -0.0065492409 0 21529000 -0.0065492433 -0.0065492433 -9.8285471e-07 -5.3568659e-07 -2.5000915e-06 8.7213996e-08 -0.0065492433 0 21529100 -0.0065492457 -0.0065492457 -9.7015235e-07 -5.2913057e-07 -2.4678251e-06 8.6498576e-08 -0.0065492457 0 21529200 -0.006549248 -0.006549248 -9.5770381e-07 -5.2269602e-07 -2.4361641e-06 8.5748647e-08 -0.006549248 0 21529300 -0.0065492503 -0.0065492503 -9.4550261e-07 -5.163802e-07 -2.4050954e-06 8.4967779e-08 -0.0065492503 0 21529400 -0.0065492526 -0.0065492526 -9.3354243e-07 -5.1018037e-07 -2.3746062e-06 8.4159283e-08 -0.0065492526 0 21529500 -0.0065492549 -0.0065492549 -9.2181717e-07 -5.0409393e-07 -2.3446839e-06 8.332627e-08 -0.0065492549 0 21529600 -0.0065492571 -0.0065492571 -9.1032091e-07 -4.981183e-07 -2.3153161e-06 8.2471662e-08 -0.0065492571 0 21529700 -0.0065492593 -0.0065492593 -8.9904789e-07 -4.9225098e-07 -2.2864909e-06 8.1598184e-08 -0.0065492593 0 21529800 -0.0065492615 -0.0065492615 -8.8799254e-07 -4.8648955e-07 -2.2581965e-06 8.0708392e-08 -0.0065492615 0 21529900 -0.0065492636 -0.0065492636 -8.7714944e-07 -4.8083163e-07 -2.2304214e-06 7.9804666e-08 -0.0065492636 0 21530000 -0.0065492658 -0.0065492658 -8.6651335e-07 -4.7527492e-07 -2.2031544e-06 7.8889237e-08 -0.0065492658 0 21530100 -0.0065492679 -0.0065492679 -8.5607916e-07 -4.6981715e-07 -2.1763845e-06 7.7964166e-08 -0.0065492679 0 21530200 -0.00654927 -0.00654927 -8.4584193e-07 -4.6445613e-07 -2.1501011e-06 7.7031414e-08 -0.00654927 0 21530300 -0.006549272 -0.006549272 -8.3579685e-07 -4.5918972e-07 -2.1242936e-06 7.6092753e-08 -0.006549272 0 21530394 -0.0065492739 -0.0065492739 -8.265255e-07 -4.543237e-07 -2.1004593e-06 7.5206542e-08 -0.0065492739 0 Loop time of 43.5453 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654871190025 -0.00654927392478 -0.00654927394508 Force two-norm initial, final = 5.02319e-05 4.50478e-06 Force max component initial, final = 4.8505e-05 1.07965e-06 Final line search alpha, max atom move = 1 1.07965e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.103 | 39.103 | 39.103 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.043 | 1.043 | 1.043 | 0.0 | 2.40 Output | 0.0033143 | 0.0033143 | 0.0033143 | 0.0 | 0.01 Modify | 0.047045 | 0.047045 | 0.047045 | 0.0 | 0.11 Other | | 3.349 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21530394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21530394 -0.0065531612 -0.0065531612 -0.0055740365 0.0011352625 0.00069587472 -0.018553247 -0.0065531612 0 21530400 -0.0065531715 -0.0065531715 -0.0023645668 0.0019161926 0.0015564422 -0.010566335 -0.0065531715 0 21530500 -0.006553194 -0.006553194 -4.7169532e-06 2.3050598e-06 -9.2510731e-06 -7.2048462e-06 -0.006553194 0 21530600 -0.0065532108 -0.0065532108 -4.589448e-06 -5.3185349e-07 -1.0035101e-05 -3.2013894e-06 -0.0065532108 0 21530700 -0.006553227 -0.006553227 -4.4716561e-06 -5.187659e-07 -9.8537046e-06 -3.0424978e-06 -0.006553227 0 21530800 -0.0065532426 -0.0065532426 -4.3580359e-06 -5.0274512e-07 -9.6777858e-06 -2.8935768e-06 -0.0065532426 0 21530900 -0.0065532578 -0.0065532578 -4.2484065e-06 -4.8745316e-07 -9.505415e-06 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-1.3129927e-07 -2.7905305e-06 -1.9732587e-07 -0.0065540233 0 21539000 -0.0065540265 -0.0065540265 -1.0269675e-06 -1.3016977e-07 -2.7557683e-06 -1.9496449e-07 -0.0065540265 0 21539100 -0.0065540296 -0.0065540296 -1.0144674e-06 -1.2905973e-07 -2.7216445e-06 -1.9269807e-07 -0.0065540296 0 21539200 -0.0065540326 -0.0065540326 -1.0022118e-06 -1.2796852e-07 -2.6881456e-06 -1.9052141e-07 -0.0065540326 0 21539300 -0.0065540357 -0.0065540357 -9.9019451e-07 -1.2689556e-07 -2.6552584e-06 -1.8842954e-07 -0.0065540357 0 21539400 -0.0065540387 -0.0065540387 -9.7840934e-07 -1.2584027e-07 -2.62297e-06 -1.864178e-07 -0.0065540387 0 21539500 -0.0065540417 -0.0065540417 -9.6685047e-07 -1.248021e-07 -2.5912676e-06 -1.8448175e-07 -0.0065540417 0 21539600 -0.0065540446 -0.0065540446 -9.5551219e-07 -1.2378056e-07 -2.5601388e-06 -1.826172e-07 -0.0065540446 0 21539700 -0.0065540475 -0.0065540475 -9.4438898e-07 -1.2277512e-07 -2.5295716e-06 -1.8082019e-07 -0.0065540475 0 21539800 -0.0065540504 -0.0065540504 -9.3347547e-07 -1.2178534e-07 -2.4995541e-06 -1.7908697e-07 -0.0065540504 0 21539900 -0.0065540532 -0.0065540532 -9.2276645e-07 -1.2081072e-07 -2.4700747e-06 -1.7741397e-07 -0.0065540532 0 21540000 -0.0065540561 -0.0065540561 -9.1225689e-07 -1.1985085e-07 -2.441122e-06 -1.7579784e-07 -0.0065540561 0 21540100 -0.0065540589 -0.0065540589 -9.019419e-07 -1.1890531e-07 -2.412685e-06 -1.742354e-07 -0.0065540589 0 21540200 -0.0065540616 -0.0065540616 -8.918167e-07 -1.1797367e-07 -2.3847528e-06 -1.7272363e-07 -0.0065540616 0 21540300 -0.0065540643 -0.0065540643 -8.818767e-07 -1.1705558e-07 -2.3573148e-06 -1.712597e-07 -0.0065540643 0 21540394 -0.0065540669 -0.0065540669 -8.7269796e-07 -1.1620457e-07 -2.3319645e-06 -1.6992481e-07 -0.0065540669 0 Loop time of 43.6348 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655316120272 -0.00655406686669 -0.00655406689364 Force two-norm initial, final = 5.09432e-05 5.19169e-06 Force max component initial, final = 4.90638e-05 1.23626e-06 Final line search alpha, max atom move = 1 1.23626e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.243 | 39.243 | 39.243 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0924 | 1.0924 | 1.0924 | 0.0 | 2.50 Output | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.01 Modify | 0.071871 | 0.071871 | 0.071871 | 0.0 | 0.16 Other | | 3.224 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21540394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21540394 -0.0065580714 -0.0065580714 -0.0056562567 0.00041199645 0.00076564823 -0.018146415 -0.0065580714 0 21540400 -0.0065580812 -0.0065580812 -0.0023956811 0.001458797 0.0016511631 -0.010297003 -0.0065580812 0 21540500 -0.0065581044 -0.0065581044 -4.3469164e-06 3.1817805e-06 -8.4299881e-06 -7.7925414e-06 -0.0065581044 0 21540600 -0.0065581221 -0.0065581221 -4.2315538e-06 1.0720615e-06 -9.8946871e-06 -3.8720358e-06 -0.0065581221 0 21540700 -0.0065581392 -0.0065581392 -4.1238226e-06 1.0599283e-06 -9.7221203e-06 -3.7092757e-06 -0.0065581392 0 21540800 -0.0065581558 -0.0065581558 -4.0199585e-06 1.0492574e-06 -9.5529363e-06 -3.5561965e-06 -0.0065581558 0 21540900 -0.0065581719 -0.0065581719 -3.9197938e-06 1.0383259e-06 -9.3871057e-06 -3.4106015e-06 -0.0065581719 0 21541000 -0.0065581875 -0.0065581875 -3.8231705e-06 1.0271619e-06 -9.2245606e-06 -3.2721126e-06 -0.0065581875 0 21541100 -0.0065582027 -0.0065582027 -3.729938e-06 1.0157943e-06 -9.0652364e-06 -3.140372e-06 -0.0065582027 0 21541200 -0.0065582174 -0.0065582174 -3.6399532e-06 1.0042504e-06 -8.9090698e-06 -3.0150403e-06 -0.0065582174 0 21541300 -0.0065582317 -0.0065582317 -3.5530796e-06 9.9255537e-07 -8.7559988e-06 -2.8957954e-06 -0.0065582317 0 21541400 -0.0065582455 -0.0065582455 -3.4691871e-06 9.8073299e-07 -8.6059626e-06 -2.7823317e-06 -0.0065582455 0 21541500 -0.006558259 -0.006558259 -3.3881518e-06 9.6880532e-07 -8.4589018e-06 -2.6743591e-06 -0.006558259 0 21541600 -0.0065582722 -0.0065582722 -3.3098558e-06 9.5679298e-07 -8.3147579e-06 -2.5716024e-06 -0.0065582722 0 21541700 -0.0065582849 -0.0065582849 -3.2341863e-06 9.4471518e-07 -8.1734737e-06 -2.4738004e-06 -0.0065582849 0 21541800 -0.0065582974 -0.0065582974 -3.1610362e-06 9.3258981e-07 -8.034993e-06 -2.3807053e-06 -0.0065582974 0 21541900 -0.0065583095 -0.0065583095 -3.0903029e-06 9.2043352e-07 -7.8992608e-06 -2.2920816e-06 -0.0065583095 0 21542000 -0.0065583213 -0.0065583213 -3.021889e-06 9.0826179e-07 -7.7662229e-06 -2.207706e-06 -0.0065583213 0 21542100 -0.0065583327 -0.0065583327 -2.9557012e-06 8.9608899e-07 -7.6358263e-06 -2.1273664e-06 -0.0065583327 0 21542200 -0.0065583439 -0.0065583439 -2.8916507e-06 8.8392846e-07 -7.508019e-06 -2.0508616e-06 -0.0065583439 0 21542300 -0.0065583548 -0.0065583548 -2.8296525e-06 8.7179258e-07 -7.3827499e-06 -1.9780003e-06 -0.0065583548 0 21542400 -0.0065583655 -0.0065583655 -2.7696257e-06 8.5969276e-07 -7.2599687e-06 -1.9086012e-06 -0.0065583655 0 21542500 -0.0065583758 -0.0065583758 -2.7114929e-06 8.476396e-07 -7.1396264e-06 -1.842492e-06 -0.0065583758 0 21542600 -0.006558386 -0.006558386 -2.6551802e-06 8.3564284e-07 -7.0216745e-06 -1.7795089e-06 -0.006558386 0 21542700 -0.0065583959 -0.0065583959 -2.600617e-06 8.2371148e-07 -6.9060656e-06 -1.7194967e-06 -0.0065583959 0 21542800 -0.0065584055 -0.0065584055 -2.5477358e-06 8.1185379e-07 -6.7927531e-06 -1.6623079e-06 -0.0065584055 0 21542900 -0.006558415 -0.006558415 -2.4964721e-06 8.0007735e-07 -6.6816913e-06 -1.6078024e-06 -0.006558415 0 21543000 -0.0065584242 -0.0065584242 -2.4467644e-06 7.8838911e-07 -6.5728353e-06 -1.555847e-06 -0.0065584242 0 21543100 -0.0065584332 -0.0065584332 -2.3985537e-06 7.7679544e-07 -6.4661411e-06 -1.5063154e-06 -0.0065584332 0 21543200 -0.006558442 -0.006558442 -2.3517836e-06 7.653021e-07 -6.3615653e-06 -1.4590877e-06 -0.006558442 0 21543300 -0.0065584507 -0.0065584507 -2.3064003e-06 7.5391435e-07 -6.2590654e-06 -1.4140498e-06 -0.0065584507 0 21543400 -0.0065584591 -0.0065584591 -2.2623521e-06 7.4263697e-07 -6.1585999e-06 -1.3710935e-06 -0.0065584591 0 21543500 -0.0065584674 -0.0065584674 -2.2195897e-06 7.3147424e-07 -6.0601276e-06 -1.3301158e-06 -0.0065584674 0 21543600 -0.0065584755 -0.0065584755 -2.1780659e-06 7.2042999e-07 -5.9636085e-06 -1.2910191e-06 -0.0065584755 0 21543700 -0.0065584834 -0.0065584834 -2.1377354e-06 7.095077e-07 -5.8690032e-06 -1.2537107e-06 -0.0065584834 0 21543800 -0.0065584912 -0.0065584912 -2.0985549e-06 6.9871041e-07 -5.7762728e-06 -1.2181023e-06 -0.0065584912 0 21543900 -0.0065584988 -0.0065584988 -2.0604829e-06 6.8804082e-07 -5.6853794e-06 -1.1841101e-06 -0.0065584988 0 21544000 -0.0065585063 -0.0065585063 -2.0234797e-06 6.7750126e-07 -5.5962857e-06 -1.1516548e-06 -0.0065585063 0 21544100 -0.0065585136 -0.0065585136 -1.9875073e-06 6.6709381e-07 -5.5089551e-06 -1.1206605e-06 -0.0065585136 0 21544200 -0.0065585208 -0.0065585208 -1.952529e-06 6.568202e-07 -5.4233516e-06 -1.0910556e-06 -0.0065585208 0 21544300 -0.0065585279 -0.0065585279 -1.91851e-06 6.4668188e-07 -5.3394402e-06 -1.0627718e-06 -0.0065585279 0 21544400 -0.0065585348 -0.0065585348 -1.8854167e-06 6.3668009e-07 -5.257186e-06 -1.0357442e-06 -0.0065585348 0 21544500 -0.0065585416 -0.0065585416 -1.853217e-06 6.2681577e-07 -5.1765554e-06 -1.0099113e-06 -0.0065585416 0 21544600 -0.0065585483 -0.0065585483 -1.8218799e-06 6.1708969e-07 -5.0975148e-06 -9.8521462e-07 -0.0065585483 0 21544700 -0.0065585548 -0.0065585548 -1.791376e-06 6.0750235e-07 -5.0200318e-06 -9.6159845e-07 -0.0065585548 0 21544800 -0.0065585613 -0.0065585613 -1.7616767e-06 5.9805411e-07 -4.9440742e-06 -9.3900996e-07 -0.0065585613 0 21544900 -0.0065585676 -0.0065585676 -1.7327548e-06 5.8874513e-07 -4.8696106e-06 -9.1739899e-07 -0.0065585676 0 21545000 -0.0065585739 -0.0065585739 -1.7045843e-06 5.7957539e-07 -4.7966104e-06 -8.967178e-07 -0.0065585739 0 21545100 -0.00655858 -0.00655858 -1.6771398e-06 5.7054471e-07 -4.7250431e-06 -8.7692104e-07 -0.00655858 0 21545200 -0.006558586 -0.006558586 -1.6503973e-06 5.6165279e-07 -4.6548791e-06 -8.5796563e-07 -0.006558586 0 21545300 -0.0065585919 -0.0065585919 -1.6243337e-06 5.5289918e-07 -4.5860896e-06 -8.3981065e-07 -0.0065585919 0 21545400 -0.0065585978 -0.0065585978 -1.5989265e-06 5.4428329e-07 -4.5186458e-06 -8.2241716e-07 -0.0065585978 0 21545500 -0.0065586035 -0.0065586035 -1.5741545e-06 5.3580446e-07 -4.4525199e-06 -8.0574819e-07 -0.0065586035 0 21545600 -0.0065586092 -0.0065586092 -1.5499971e-06 5.2746189e-07 -4.3876845e-06 -7.8976861e-07 -0.0065586092 0 21545700 -0.0065586148 -0.0065586148 -1.5264344e-06 5.1925466e-07 -4.3241128e-06 -7.74445e-07 -0.0065586148 0 21545800 -0.0065586202 -0.0065586202 -1.5034474e-06 5.1118182e-07 -4.2617784e-06 -7.5974562e-07 -0.0065586202 0 21545900 -0.0065586257 -0.0065586257 -1.4810178e-06 5.032423e-07 -4.2006555e-06 -7.4564031e-07 -0.0065586257 0 21546000 -0.006558631 -0.006558631 -1.4591281e-06 4.9543497e-07 -4.1407189e-06 -7.321004e-07 -0.006558631 0 21546100 -0.0065586362 -0.0065586362 -1.4377612e-06 4.8775862e-07 -4.0819437e-06 -7.1909864e-07 -0.0065586362 0 21546200 -0.0065586414 -0.0065586414 -1.416901e-06 4.8021198e-07 -4.0243058e-06 -7.066091e-07 -0.0065586414 0 21546300 -0.0065586465 -0.0065586465 -1.3965316e-06 4.7279374e-07 -3.9677812e-06 -6.9460717e-07 -0.0065586465 0 21546400 -0.0065586515 -0.0065586515 -1.3766379e-06 4.6550253e-07 -3.9123468e-06 -6.8306946e-07 -0.0065586515 0 21546500 -0.0065586565 -0.0065586565 -1.3572055e-06 4.5833692e-07 -3.8579796e-06 -6.7197371e-07 -0.0065586565 0 21546600 -0.0065586614 -0.0065586614 -1.3382202e-06 4.5129546e-07 -3.8046572e-06 -6.6129879e-07 -0.0065586614 0 21546700 -0.0065586662 -0.0065586662 -1.3196686e-06 4.4437667e-07 -3.7523578e-06 -6.5102459e-07 -0.0065586662 0 21546800 -0.006558671 -0.006558671 -1.3015376e-06 4.3757902e-07 -3.7010599e-06 -6.41132e-07 -0.006558671 0 21546900 -0.0065586757 -0.0065586757 -1.2838148e-06 4.3090095e-07 -3.6507424e-06 -6.3160288e-07 -0.0065586757 0 21547000 -0.0065586804 -0.0065586804 -1.2664879e-06 4.243409e-07 -3.6013847e-06 -6.2241994e-07 -0.0065586804 0 21547100 -0.0065586849 -0.0065586849 -1.2495454e-06 4.1789728e-07 -3.5529667e-06 -6.1356678e-07 -0.0065586849 0 21547200 -0.0065586895 -0.0065586895 -1.2329759e-06 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-0.0065587942 -8.9447236e-07 2.7814419e-07 -2.5087279e-06 -4.5283342e-07 -0.0065587942 0 21550000 -0.0065587976 -0.0065587976 -8.8503787e-07 2.7437734e-07 -2.480433e-06 -4.4905794e-07 -0.0065587976 0 21550100 -0.0065588009 -0.0065588009 -8.7577326e-07 2.7068026e-07 -2.4526352e-06 -4.4536487e-07 -0.0065588009 0 21550200 -0.0065588042 -0.0065588042 -8.6667439e-07 2.6705162e-07 -2.425324e-06 -4.4175074e-07 -0.0065588042 0 21550300 -0.0065588075 -0.0065588075 -8.5773722e-07 2.634901e-07 -2.3984895e-06 -4.3821231e-07 -0.0065588075 0 21550394 -0.0065588105 -0.0065588105 -8.4948021e-07 2.6020234e-07 -2.3736906e-06 -4.3495236e-07 -0.0065588105 0 Loop time of 43.5592 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655807139849 -0.00655881046327 -0.00655881049544 Force two-norm initial, final = 4.99031e-05 5.67155e-06 Force max component initial, final = 4.79632e-05 1.3289e-06 Final line search alpha, max atom move = 1 1.3289e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.147 | 39.147 | 39.147 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2587 | 1.2587 | 1.2587 | 0.0 | 2.89 Output | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.09 Modify | 0.063459 | 0.063459 | 0.063459 | 0.0 | 0.15 Other | | 3.05 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21550394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21550394 -0.0065625485 -0.0065625485 -0.0051999572 -0.0003720843 0.0012876634 -0.016515451 -0.0065625485 0 21550400 -0.0065625568 -0.0065625568 -0.0021989537 0.00082741899 0.0019382348 -0.0093625147 -0.0065625568 0 21550500 -0.0065625779 -0.0065625779 -3.5998643e-06 2.9652689e-06 -6.2472277e-06 -7.517634e-06 -0.0065625779 0 21550600 -0.0065625944 -0.0065625944 -3.5070987e-06 2.2618383e-06 -8.8385468e-06 -3.9445876e-06 -0.0065625944 0 21550700 -0.0065626104 -0.0065626104 -3.4190593e-06 2.2322347e-06 -8.6889363e-06 -3.8004764e-06 -0.0065626104 0 21550800 -0.006562626 -0.006562626 -3.334237e-06 2.200965e-06 -8.539022e-06 -3.6646539e-06 -0.006562626 0 21550900 -0.0065626411 -0.0065626411 -3.2524929e-06 2.1698544e-06 -8.3921104e-06 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-8.083099e-07 5.8638276e-07 -2.320156e-06 -6.9115651e-07 -0.006563264 0 21560000 -0.0065632677 -0.0065632677 -8.0059215e-07 5.7925624e-07 -2.2950976e-06 -6.8593504e-07 -0.0065632677 0 21560100 -0.0065632713 -0.0065632713 -7.9300791e-07 5.7225827e-07 -2.2704748e-06 -6.8080722e-07 -0.0065632713 0 21560200 -0.0065632749 -0.0065632749 -7.8555394e-07 5.6538631e-07 -2.2462784e-06 -6.7576972e-07 -0.0065632749 0 21560300 -0.0065632784 -0.0065632784 -7.7822704e-07 5.5863784e-07 -2.2224996e-06 -6.7081939e-07 -0.0065632784 0 21560394 -0.0065632817 -0.0065632817 -7.7145289e-07 5.5240468e-07 -2.2005205e-06 -6.6624289e-07 -0.0065632817 0 Loop time of 43.5323 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656254852383 -0.00656328171322 -0.00656328174834 Force two-norm initial, final = 4.56965e-05 5.92591e-06 Force max component initial, final = 4.36311e-05 1.35892e-06 Final line search alpha, max atom move = 1 1.35892e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.993 | 38.993 | 38.993 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1804 | 1.1804 | 1.1804 | 0.0 | 2.71 Output | 0.0032136 | 0.0032136 | 0.0032136 | 0.0 | 0.01 Modify | 0.092046 | 0.092046 | 0.092046 | 0.0 | 0.21 Other | | 3.264 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21560394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21560394 -0.0065664468 -0.0065664468 -0.0043458458 -0.0013492226 0.0019577444 -0.013646059 -0.0065664468 0 21560400 -0.0065664527 -0.0065664527 -0.001834684 -2.8121336e-05 0.0022483631 -0.0077242937 -0.0065664527 0 21560500 -0.0065664694 -0.0065664694 -2.6261881e-06 1.312048e-06 -2.9097606e-06 -6.2808519e-06 -0.0065664694 0 21560600 -0.0065664828 -0.0065664828 -2.5628828e-06 2.5853667e-06 -6.9037331e-06 -3.3702821e-06 -0.0065664828 0 21560700 -0.0065664958 -0.0065664958 -2.5010753e-06 2.5522823e-06 -6.7914478e-06 -3.2640605e-06 -0.0065664958 0 21560800 -0.0065665085 -0.0065665085 -2.4415609e-06 2.5130157e-06 -6.6738915e-06 -3.1638069e-06 -0.0065665085 0 21560900 -0.0065665208 -0.0065665208 -2.3842429e-06 2.474189e-06 -6.5587739e-06 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0 21569900 -0.0065673079 -0.0065673079 -6.9125777e-07 7.0101381e-07 -1.9423006e-06 -8.3248648e-07 -0.0065673079 0 21570000 -0.0065673115 -0.0065673115 -6.8541541e-07 6.9295452e-07 -1.9223975e-06 -8.2680328e-07 -0.0065673115 0 21570100 -0.0065673152 -0.0065673152 -6.7966857e-07 6.8503903e-07 -1.9028359e-06 -8.2120882e-07 -0.0065673152 0 21570200 -0.0065673188 -0.0065673188 -6.7401494e-07 6.7726445e-07 -1.8836089e-06 -8.1570035e-07 -0.0065673188 0 21570300 -0.0065673223 -0.0065673223 -6.6845226e-07 6.6962788e-07 -1.8647094e-06 -8.1027527e-07 -0.0065673223 0 21570394 -0.0065673257 -0.0065673257 -6.6330431e-07 6.6257287e-07 -1.8472364e-06 -8.0524945e-07 -0.0065673257 0 Loop time of 44.4238 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656644682665 -0.00656732565311 -0.00656732568852 Force two-norm initial, final = 3.84324e-05 5.95063e-06 Force max component initial, final = 3.60349e-05 1.33137e-06 Final line search alpha, max atom move = 1 1.33137e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81489 | 0.81489 | 0.81489 | 0.0 | 1.83 Output | 0.023712 | 0.023712 | 0.023712 | 0.0 | 0.05 Modify | 0.026857 | 0.026857 | 0.026857 | 0.0 | 0.06 Other | | 3.382 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21570394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21570394 -0.0065693643 -0.0065693643 -0.0027475277 -0.0024319936 0.0031636087 -0.0089741983 -0.0065693643 0 21570400 -0.0065693675 -0.0065693675 -0.0011582621 -0.0011378089 0.0027618934 -0.0050988707 -0.0065693675 0 21570500 -0.0065693782 -0.0065693782 -1.6124732e-06 -2.2689756e-06 1.5786629e-06 -4.147107e-06 -0.0065693782 0 21570600 -0.0065693871 -0.0065693871 -1.5807348e-06 1.885783e-06 -4.350232e-06 -2.2777555e-06 -0.0065693871 0 21570700 -0.0065693958 -0.0065693958 -1.546883e-06 1.867886e-06 -4.2883618e-06 -2.2201732e-06 -0.0065693958 0 21570800 -0.0065694044 -0.0065694044 -1.5142742e-06 1.8369313e-06 -4.2140949e-06 -2.1656591e-06 -0.0065694044 0 21570900 -0.0065694127 -0.0065694127 -1.482863e-06 1.8064321e-06 -4.1414414e-06 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-0.0065700461 -5.6025535e-07 5.6291701e-07 -1.4118675e-06 -8.318156e-07 -0.0065700461 0 21579100 -0.0065700494 -0.0065700494 -5.5610601e-07 5.5642623e-07 -1.3979092e-06 -8.2683505e-07 -0.0065700494 0 21579200 -0.0065700527 -0.0065700527 -5.5202107e-07 5.5005545e-07 -1.3841952e-06 -8.2192343e-07 -0.0065700527 0 21579300 -0.0065700559 -0.0065700559 -5.4799896e-07 5.4380211e-07 -1.3707202e-06 -8.1707876e-07 -0.0065700559 0 21579400 -0.0065700592 -0.0065700592 -5.4403813e-07 5.3766372e-07 -1.357479e-06 -8.122991e-07 -0.0065700592 0 21579500 -0.0065700624 -0.0065700624 -5.4013708e-07 5.3163781e-07 -1.3444664e-06 -8.0758262e-07 -0.0065700624 0 21579600 -0.0065700656 -0.0065700656 -5.3629439e-07 5.2572201e-07 -1.3316776e-06 -8.0292753e-07 -0.0065700656 0 21579700 -0.0065700688 -0.0065700688 -5.3250864e-07 5.1991395e-07 -1.3191077e-06 -7.9833213e-07 -0.0065700688 0 21579800 -0.006570072 -0.006570072 -5.287785e-07 5.1421135e-07 -1.306752e-06 -7.937948e-07 -0.006570072 0 21579900 -0.0065700751 -0.0065700751 -5.2510264e-07 5.0861197e-07 -1.2946059e-06 -7.8931397e-07 -0.0065700751 0 21580000 -0.0065700783 -0.0065700783 -5.2147981e-07 5.0311361e-07 -1.2826649e-06 -7.8488817e-07 -0.0065700783 0 21580100 -0.0065700814 -0.0065700814 -5.1790878e-07 4.9771411e-07 -1.2709245e-06 -7.8051592e-07 -0.0065700814 0 21580200 -0.0065700845 -0.0065700845 -5.1438834e-07 4.9241139e-07 -1.2593806e-06 -7.7619586e-07 -0.0065700845 0 21580300 -0.0065700875 -0.0065700875 -5.1091736e-07 4.8720337e-07 -1.2480288e-06 -7.7192666e-07 -0.0065700875 0 21580394 -0.0065700904 -0.0065700904 -5.0769873e-07 4.823924e-07 -1.2375297e-06 -7.6795885e-07 -0.0065700904 0 Loop time of 46.1382 on 1 procs for 10000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065693642992 -0.00657009037178 -0.00657009040226 Force two-norm initial, final = 2.76469e-05 5.52063e-06 Force max component initial, final = 2.36891e-05 1.17071e-06 Final line search alpha, max atom move = 1 1.17071e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.539 | 41.539 | 41.539 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2016 | 1.2016 | 1.2016 | 0.0 | 2.60 Output | 0.0033436 | 0.0033436 | 0.0033436 | 0.0 | 0.01 Modify | 0.071898 | 0.071898 | 0.071898 | 0.0 | 0.16 Other | | 3.322 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21580394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21580394 -0.0065709857 -0.0065709857 -0.0011991749 -0.0032377349 0.0037157734 -0.0040755632 -0.0065709857 0 21580400 -0.0065709872 -0.0065709872 -0.00050518927 -0.0020320076 0.0028383616 -0.0023219218 -0.0065709872 0 21580500 -0.0065709929 -0.0065709929 -8.0206442e-07 -5.5369156e-06 5.0672367e-06 -1.9365143e-06 -0.0065709929 0 21580600 -0.0065709975 -0.0065709975 -7.9437847e-07 6.6617659e-07 -1.8948403e-06 -1.1544717e-06 -0.0065709975 0 21580700 -0.0065710021 -0.0065710021 -7.8254103e-07 6.7214063e-07 -1.8820043e-06 -1.1377594e-06 -0.0065710021 0 21580800 -0.0065710066 -0.0065710066 -7.7107943e-07 6.6025065e-07 -1.8517609e-06 -1.1217281e-06 -0.0065710066 0 21580900 -0.0065710111 -0.0065710111 -7.5999024e-07 6.485461e-07 -1.8221725e-06 -1.1063443e-06 -0.0065710111 0 21581000 -0.0065710154 -0.0065710154 -7.492571e-07 6.3707389e-07 -1.7932701e-06 -1.0915751e-06 -0.0065710154 0 21581100 -0.0065710198 -0.0065710198 -7.3886442e-07 6.2583082e-07 -1.765036e-06 -1.0773881e-06 -0.0065710198 0 21581200 -0.006571024 -0.006571024 -7.2879742e-07 6.1481347e-07 -1.7374526e-06 -1.0637531e-06 -0.006571024 0 21581300 -0.0065710283 -0.0065710283 -7.1904204e-07 6.0401836e-07 -1.7105032e-06 -1.0506413e-06 -0.0065710283 0 21581400 -0.0065710324 -0.0065710324 -7.0958489e-07 5.9344204e-07 -1.6841712e-06 -1.0380255e-06 -0.0065710324 0 21581500 -0.0065710365 -0.0065710365 -7.0041329e-07 5.8308095e-07 -1.6584408e-06 -1.02588e-06 -0.0065710365 0 21581600 -0.0065710406 -0.0065710406 -6.9151517e-07 5.7293156e-07 -1.6332963e-06 -1.0141807e-06 -0.0065710406 0 21581700 -0.0065710446 -0.0065710446 -6.8287903e-07 5.6299031e-07 -1.6087227e-06 -1.0029047e-06 -0.0065710446 0 21581800 -0.0065710486 -0.0065710486 -6.7449394e-07 5.5325363e-07 -1.5847053e-06 -9.9203013e-07 -0.0065710486 0 21581900 -0.0065710525 -0.0065710525 -6.6634953e-07 5.4371797e-07 -1.5612298e-06 -9.8153673e-07 -0.0065710525 0 21582000 -0.0065710564 -0.0065710564 -6.5843587e-07 5.3437977e-07 -1.5382823e-06 -9.7140506e-07 -0.0065710564 0 21582100 -0.0065710603 -0.0065710603 -6.5074359e-07 5.2523546e-07 -1.5158494e-06 -9.6161686e-07 -0.0065710603 0 21582200 -0.0065710641 -0.0065710641 -6.432637e-07 5.162815e-07 -1.4939178e-06 -9.5215484e-07 -0.0065710641 0 21582300 -0.0065710679 -0.0065710679 -6.3598767e-07 5.0751438e-07 -1.4724747e-06 -9.4300263e-07 -0.0065710679 0 21582400 -0.0065710716 -0.0065710716 -6.2890737e-07 4.9893059e-07 -1.4515079e-06 -9.3414481e-07 -0.0065710716 0 21582500 -0.0065710753 -0.0065710753 -6.2201507e-07 4.9052666e-07 -1.4310051e-06 -9.2556675e-07 -0.0065710753 0 21582600 -0.006571079 -0.006571079 -6.1530337e-07 4.8229913e-07 -1.4109546e-06 -9.1725461e-07 -0.006571079 0 21582700 -0.0065710826 -0.0065710826 -6.0876525e-07 4.7424458e-07 -1.391345e-06 -9.0919533e-07 -0.0065710826 0 21582800 -0.0065710862 -0.0065710862 -6.0239401e-07 4.6635962e-07 -1.3721651e-06 -9.0137655e-07 -0.0065710862 0 21582900 -0.0065710897 -0.0065710897 -5.9618324e-07 4.586409e-07 -1.3534041e-06 -8.9378657e-07 -0.0065710897 0 21583000 -0.0065710933 -0.0065710933 -5.9012686e-07 4.5108509e-07 -1.3350513e-06 -8.8641431e-07 -0.0065710933 0 21583100 -0.0065710968 -0.0065710968 -5.8421904e-07 4.4368892e-07 -1.3170967e-06 -8.7924934e-07 -0.0065710968 0 21583200 -0.0065711002 -0.0065711002 -5.7845423e-07 4.3644915e-07 -1.2995301e-06 -8.7228171e-07 -0.0065711002 0 21583300 -0.0065711037 -0.0065711037 -5.7282713e-07 4.293626e-07 -1.2823419e-06 -8.6550206e-07 -0.0065711037 0 21583400 -0.0065711071 -0.0065711071 -5.6733268e-07 4.2242608e-07 -1.2655226e-06 -8.5890154e-07 -0.0065711071 0 21583500 -0.0065711104 -0.0065711104 -5.6196605e-07 4.1563652e-07 -1.2490629e-06 -8.5247173e-07 -0.0065711104 0 21583600 -0.0065711138 -0.0065711138 -5.5672262e-07 4.0899083e-07 -1.232954e-06 -8.4620468e-07 -0.0065711138 0 21583700 -0.0065711171 -0.0065711171 -5.5159799e-07 4.0248599e-07 -1.2171871e-06 -8.4009289e-07 -0.0065711171 0 21583800 -0.0065711204 -0.0065711204 -5.4658793e-07 3.9611904e-07 -1.2017536e-06 -8.3412921e-07 -0.0065711204 0 21583900 -0.0065711237 -0.0065711237 -5.4168842e-07 3.8988704e-07 -1.1866454e-06 -8.2830692e-07 -0.0065711237 0 21584000 -0.0065711269 -0.0065711269 -5.368956e-07 3.8378712e-07 -1.1718543e-06 -8.2261961e-07 -0.0065711269 0 21584100 -0.0065711302 -0.0065711302 -5.3220579e-07 3.7781645e-07 -1.1573726e-06 -8.1706124e-07 -0.0065711302 0 21584200 -0.0065711334 -0.0065711334 -5.2761547e-07 3.7197224e-07 -1.1431926e-06 -8.1162608e-07 -0.0065711334 0 21584300 -0.0065711365 -0.0065711365 -5.2312126e-07 3.6625176e-07 -1.1293068e-06 -8.063087e-07 -0.0065711365 0 21584400 -0.0065711397 -0.0065711397 -5.1871992e-07 3.6065232e-07 -1.1157081e-06 -8.0110396e-07 -0.0065711397 0 21584500 -0.0065711428 -0.0065711428 -5.1440836e-07 3.551713e-07 -1.1023894e-06 -7.9600697e-07 -0.0065711428 0 21584600 -0.0065711459 -0.0065711459 -5.1018363e-07 3.4980608e-07 -1.0893438e-06 -7.9101313e-07 -0.0065711459 0 21584700 -0.006571149 -0.006571149 -5.0604287e-07 3.4455414e-07 -1.0765647e-06 -7.8611804e-07 -0.006571149 0 21584800 -0.0065711521 -0.0065711521 -5.0198338e-07 3.3941297e-07 -1.0640455e-06 -7.8131757e-07 -0.0065711521 0 21584900 -0.0065711551 -0.0065711551 -4.9800254e-07 3.3438013e-07 -1.05178e-06 -7.7660777e-07 -0.0065711551 0 21585000 -0.0065711582 -0.0065711582 -4.9409786e-07 3.2945321e-07 -1.0397619e-06 -7.7198491e-07 -0.0065711582 0 21585100 -0.0065711612 -0.0065711612 -4.9026695e-07 3.2462987e-07 -1.0279852e-06 -7.6744547e-07 -0.0065711612 0 21585200 -0.0065711641 -0.0065711641 -4.8650747e-07 3.1990781e-07 -1.0164442e-06 -7.6298605e-07 -0.0065711641 0 21585300 -0.0065711671 -0.0065711671 -4.8281725e-07 3.1528474e-07 -1.005133e-06 -7.5860351e-07 -0.0065711671 0 21585400 -0.0065711701 -0.0065711701 -4.7919417e-07 3.1075847e-07 -9.9404615e-07 -7.5429481e-07 -0.0065711701 0 21585500 -0.006571173 -0.006571173 -4.7563617e-07 3.0632681e-07 -9.8317825e-07 -7.5005706e-07 -0.006571173 0 21585600 -0.0065711759 -0.0065711759 -4.7214132e-07 3.0198764e-07 -9.7252402e-07 -7.4588758e-07 -0.0065711759 0 21585700 -0.0065711788 -0.0065711788 -4.6870773e-07 2.9773889e-07 -9.6207834e-07 -7.4178374e-07 -0.0065711788 0 21585800 -0.0065711817 -0.0065711817 -4.6533359e-07 2.9357851e-07 -9.5183618e-07 -7.377431e-07 -0.0065711817 0 21585900 -0.0065711845 -0.0065711845 -4.6201718e-07 2.8950451e-07 -9.4179271e-07 -7.3376335e-07 -0.0065711845 0 21586000 -0.0065711873 -0.0065711873 -4.5875683e-07 2.8551493e-07 -9.3194318e-07 -7.2984224e-07 -0.0065711873 0 21586100 -0.0065711902 -0.0065711902 -4.5555093e-07 2.8160786e-07 -9.2228297e-07 -7.2597768e-07 -0.0065711902 0 21586200 -0.006571193 -0.006571193 -4.5239794e-07 2.7778144e-07 -9.1280757e-07 -7.2216768e-07 -0.006571193 0 21586300 -0.0065711958 -0.0065711958 -4.4929637e-07 2.7403382e-07 -9.035126e-07 -7.1841033e-07 -0.0065711958 0 21586400 -0.0065711985 -0.0065711985 -4.462448e-07 2.7036321e-07 -8.9439381e-07 -7.1470382e-07 -0.0065711985 0 21586500 -0.0065712013 -0.0065712013 -4.4324185e-07 2.6676787e-07 -8.85447e-07 -7.1104643e-07 -0.0065712013 0 21586600 -0.006571204 -0.006571204 -4.402862e-07 2.6324609e-07 -8.7666816e-07 -7.0743653e-07 -0.006571204 0 21586700 -0.0065712067 -0.0065712067 -4.3737656e-07 2.5979619e-07 -8.680533e-07 -7.0387255e-07 -0.0065712067 0 21586800 -0.0065712095 -0.0065712095 -4.345117e-07 2.5641652e-07 -8.595986e-07 -7.0035301e-07 -0.0065712095 0 21586900 -0.0065712122 -0.0065712122 -4.3169043e-07 2.5310549e-07 -8.5130028e-07 -6.9687651e-07 -0.0065712122 0 21587000 -0.0065712148 -0.0065712148 -4.2891163e-07 2.4986153e-07 -8.4315471e-07 -6.9344172e-07 -0.0065712148 0 21587100 -0.0065712175 -0.0065712175 -4.2617418e-07 2.4668312e-07 -8.3515833e-07 -6.9004732e-07 -0.0065712175 0 21587200 -0.0065712201 -0.0065712201 -4.2347701e-07 2.4356874e-07 -8.2730765e-07 -6.8669214e-07 -0.0065712201 0 21587300 -0.0065712228 -0.0065712228 -4.2081911e-07 2.4051696e-07 -8.1959931e-07 -6.8337498e-07 -0.0065712228 0 21587400 -0.0065712254 -0.0065712254 -4.1819947e-07 2.3752632e-07 -8.1203e-07 -6.8009474e-07 -0.0065712254 0 21587500 -0.006571228 -0.006571228 -4.1561714e-07 2.3459545e-07 -8.045965e-07 -6.7685038e-07 -0.006571228 0 21587600 -0.0065712306 -0.0065712306 -4.1307121e-07 2.3172296e-07 -7.972957e-07 -6.7364088e-07 -0.0065712306 0 21587700 -0.0065712332 -0.0065712332 -4.1056077e-07 2.2890752e-07 -7.9012454e-07 -6.7046528e-07 -0.0065712332 0 21587800 -0.0065712357 -0.0065712357 -4.0808495e-07 2.2614786e-07 -7.8308004e-07 -6.6732265e-07 -0.0065712357 0 21587900 -0.0065712383 -0.0065712383 -4.0564293e-07 2.2344267e-07 -7.7615931e-07 -6.6421215e-07 -0.0065712383 0 21588000 -0.0065713567 -0.0065713567 -4.1158354e-07 1.8600331e-07 -4.594621e-07 -9.6129183e-07 -0.0065713567 0 21588100 -0.0065713593 -0.0065713593 -4.0741058e-07 2.241066e-07 -7.8102403e-07 -6.6531432e-07 -0.0065713593 0 21588200 -0.0065713618 -0.0065713618 -4.049783e-07 2.2187441e-07 -7.7474027e-07 -6.6206904e-07 -0.0065713618 0 21588300 -0.0065713644 -0.0065713644 -4.0257831e-07 2.1926766e-07 -7.6801331e-07 -6.5898928e-07 -0.0065713644 0 21588400 -0.0065713669 -0.0065713669 -4.002102e-07 2.1671008e-07 -7.6140043e-07 -6.5594024e-07 -0.0065713669 0 21588500 -0.0065713694 -0.0065713694 -3.9787321e-07 2.1420187e-07 -7.5490038e-07 -6.5292112e-07 -0.0065713694 0 21588600 -0.0065713719 -0.0065713719 -3.9556664e-07 2.1174192e-07 -7.4851066e-07 -6.4993118e-07 -0.0065713719 0 21588700 -0.0065713744 -0.0065713744 -3.9328979e-07 2.0932916e-07 -7.422288e-07 -6.4696974e-07 -0.0065713744 0 21588800 -0.0065713769 -0.0065713769 -3.9104202e-07 2.069625e-07 -7.360524e-07 -6.4403614e-07 -0.0065713769 0 21588900 -0.0065713793 -0.0065713793 -3.8882264e-07 2.0464094e-07 -7.2997912e-07 -6.4112973e-07 -0.0065713793 0 21589000 -0.0065713818 -0.0065713818 -3.8663105e-07 2.0236344e-07 -7.2400669e-07 -6.382499e-07 -0.0065713818 0 21589100 -0.0065713842 -0.0065713842 -3.8446663e-07 2.0012902e-07 -7.1813286e-07 -6.3539605e-07 -0.0065713842 0 21589200 -0.0065715025 -0.0065715025 -4.0410763e-07 1.9097732e-07 1.6403833e-07 -1.5673385e-06 -0.0065715025 0 21589300 -0.006571505 -0.006571505 -3.8645093e-07 2.0141731e-07 -7.2420985e-07 -6.3656026e-07 -0.006571505 0 21589400 -0.0065715074 -0.0065715074 -3.842851e-07 2.001812e-07 -7.1975739e-07 -6.3327911e-07 -0.0065715074 0 21589500 -0.0065715099 -0.0065715099 -3.8214508e-07 1.9799828e-07 -7.1398226e-07 -6.3045125e-07 -0.0065715099 0 21589600 -0.0065715123 -0.0065715123 -3.8003109e-07 1.9585276e-07 -7.0829726e-07 -6.2764876e-07 -0.0065715123 0 21589700 -0.0065715147 -0.0065715147 -3.7794259e-07 1.9374694e-07 -7.0270372e-07 -6.2487099e-07 -0.0065715147 0 21589800 -0.0065715171 -0.0065715171 -3.7587904e-07 1.9167997e-07 -6.9719968e-07 -6.221174e-07 -0.0065715171 0 21589900 -0.0065715195 -0.0065715195 -3.7383991e-07 1.8965098e-07 -6.917832e-07 -6.1938752e-07 -0.0065715195 0 21590000 -0.0065715218 -0.0065715218 -3.7182471e-07 1.8765914e-07 -6.8645241e-07 -6.1668086e-07 -0.0065715218 0 21590100 -0.0065715242 -0.0065715242 -3.6983294e-07 1.8570364e-07 -6.8120547e-07 -6.1399699e-07 -0.0065715242 0 21590200 -0.0065715265 -0.0065715265 -3.6786413e-07 1.8378367e-07 -6.760406e-07 -6.1133547e-07 -0.0065715265 0 21590300 -0.0065715289 -0.0065715289 -3.6591781e-07 1.8189846e-07 -6.7095604e-07 -6.0869584e-07 -0.0065715289 0 21590394 -0.0065715311 -0.0065715311 -3.6410838e-07 1.8015737e-07 -6.6624827e-07 -6.0623424e-07 -0.0065715311 0 Loop time of 46.3776 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657098574166 -0.00657153104874 -0.00657153107197 Force two-norm initial, final = 1.82309e-05 4.82e-06 Force max component initial, final = 1.07555e-05 9.38017e-07 Final line search alpha, max atom move = 1 9.38017e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.802 | 41.802 | 41.802 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2247 | 1.2247 | 1.2247 | 0.0 | 2.64 Output | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.05 Modify | 0.071906 | 0.071906 | 0.071906 | 0.0 | 0.16 Other | | 3.255 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21590394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21590394 -0.0065712143 -0.0065712143 0.00041455421 -0.0040804619 0.0043684451 0.00095567948 -0.0065712143 0 21590400 -0.0065712156 -0.0065712156 0.00017329675 -0.0029665613 0.0029655312 0.00052092039 -0.0065712156 0 21590500 -0.0065712189 -0.0065712189 -3.3040013e-07 -8.440737e-06 7.7737663e-06 -3.2422965e-07 -0.0065712189 0 21590600 -0.0065712211 -0.0065712211 -3.3462509e-07 -1.0810858e-07 -3.1443334e-07 -5.8133336e-07 -0.0065712211 0 21590700 -0.0065712232 -0.0065712232 -3.3320784e-07 -8.4790724e-08 -3.3570621e-07 -5.7912658e-07 -0.0065712232 0 21590800 -0.0065712254 -0.0065712254 -3.3178512e-07 -8.4374873e-08 -3.343975e-07 -5.7658299e-07 -0.0065712254 0 21590900 -0.0065712276 -0.0065712276 -3.3037225e-07 -8.4025431e-08 -3.3303118e-07 -5.7406015e-07 -0.0065712276 0 21591000 -0.0065712297 -0.0065712297 -3.2896921e-07 -8.3679041e-08 -3.3167004e-07 -5.7155854e-07 -0.0065712297 0 21591100 -0.0065712318 -0.0065712318 -3.2757588e-07 -8.3335465e-08 -3.3031433e-07 -5.6907784e-07 -0.0065712318 0 21591200 -0.006571234 -0.006571234 -3.2619217e-07 -8.299466e-08 -3.2896416e-07 -5.666177e-07 -0.006571234 0 21591300 -0.0065712361 -0.0065712361 -3.2481802e-07 -8.2656585e-08 -3.2761965e-07 -5.6417782e-07 -0.0065712361 0 21591400 -0.0065712382 -0.0065712382 -3.234533e-07 -8.2321198e-08 -3.2628084e-07 -5.6175786e-07 -0.0065712382 0 21591500 -0.0065712403 -0.0065712403 -3.2209795e-07 -8.1988433e-08 -3.2494786e-07 -5.5935755e-07 -0.0065712403 0 21591600 -0.0065712424 -0.0065712424 -3.2075187e-07 -8.1658277e-08 -3.2362074e-07 -5.5697658e-07 -0.0065712424 0 21591700 -0.0065712445 -0.0065712445 -3.1941498e-07 -8.1330679e-08 -3.2229959e-07 -5.5461466e-07 -0.0065712445 0 21591800 -0.0065712466 -0.0065712466 -3.1808719e-07 -8.1005595e-08 -3.2098447e-07 -5.5227151e-07 -0.0065712466 0 21591900 -0.0065712486 -0.0065712486 -3.1676842e-07 -8.0682995e-08 -3.1967542e-07 -5.4994685e-07 -0.0065712486 0 21592000 -0.0065712507 -0.0065712507 -3.1545859e-07 -8.0362834e-08 -3.1837252e-07 -5.4764042e-07 -0.0065712507 0 21592100 -0.0065712527 -0.0065712527 -3.1415762e-07 -8.0045085e-08 -3.1707582e-07 -5.4535194e-07 -0.0065712527 0 21592200 -0.0065712548 -0.0065712548 -3.1286542e-07 -7.9729706e-08 -3.1578538e-07 -5.4308118e-07 -0.0065712548 0 21592300 -0.0065712568 -0.0065712568 -3.1158192e-07 -7.9416658e-08 -3.1450123e-07 -5.4082787e-07 -0.0065712568 0 21592400 -0.0065712589 -0.0065712589 -3.1030703e-07 -7.9105914e-08 -3.1322341e-07 -5.3859176e-07 -0.0065712589 0 21592500 -0.0065712609 -0.0065712609 -3.0904068e-07 -7.8797444e-08 -3.1195197e-07 -5.3637264e-07 -0.0065712609 0 21592600 -0.0065712629 -0.0065712629 -3.077828e-07 -7.8491204e-08 -3.1068694e-07 -5.3417025e-07 -0.0065712629 0 21592700 -0.0065712649 -0.0065712649 -3.065333e-07 -7.8187179e-08 -3.0942835e-07 -5.3198437e-07 -0.0065712649 0 21592800 -0.0065712669 -0.0065712669 -3.0529211e-07 -7.7885313e-08 -3.0817623e-07 -5.2981478e-07 -0.0065712669 0 21592900 -0.0065712689 -0.0065712689 -3.0405914e-07 -7.7585596e-08 -3.069306e-07 -5.2766123e-07 -0.0065712689 0 21593000 -0.0065712709 -0.0065712709 -3.0283435e-07 -7.7287999e-08 -3.0569148e-07 -5.2552356e-07 -0.0065712709 0 21593100 -0.0065712728 -0.0065712728 -3.0161764e-07 -7.6992484e-08 -3.044589e-07 -5.2340153e-07 -0.0065712728 0 21593200 -0.0065712748 -0.0065712748 -3.0040894e-07 -7.6699023e-08 -3.0323288e-07 -5.2129493e-07 -0.0065712748 0 21593300 -0.0065712767 -0.0065712767 -2.9920819e-07 -7.6407599e-08 -3.0201341e-07 -5.1920355e-07 -0.0065712767 0 21593400 -0.0065712787 -0.0065712787 -2.9801531e-07 -7.6118182e-08 -3.0080052e-07 -5.1712724e-07 -0.0065712787 0 21593500 -0.0065712806 -0.0065712806 -2.9683024e-07 -7.5830735e-08 -2.9959421e-07 -5.1506576e-07 -0.0065712806 0 21593600 -0.0065712826 -0.0065712826 -2.9565289e-07 -7.5545247e-08 -2.9839449e-07 -5.1301894e-07 -0.0065712826 0 21593700 -0.0065712845 -0.0065712845 -2.9448322e-07 -7.5261686e-08 -2.9720136e-07 -5.109866e-07 -0.0065712845 0 21593800 -0.0065712864 -0.0065712864 -2.9332113e-07 -7.4980015e-08 -2.9601482e-07 -5.0896856e-07 -0.0065712864 0 21593900 -0.0065712883 -0.0065712883 -2.9216659e-07 -7.4700243e-08 -2.9483489e-07 -5.0696463e-07 -0.0065712883 0 21594000 -0.0065712902 -0.0065712902 -2.9101949e-07 -7.4422312e-08 -2.9366153e-07 -5.0497464e-07 -0.0065712902 0 21594100 -0.0065712921 -0.0065712921 -2.898798e-07 -7.4146213e-08 -2.9249476e-07 -5.0299842e-07 -0.0065712921 0 21594200 -0.006571294 -0.006571294 -2.8874744e-07 -7.387193e-08 -2.9133458e-07 -5.0103581e-07 -0.006571294 0 21594300 -0.0065712959 -0.0065712959 -2.8762235e-07 -7.3599428e-08 -2.9018096e-07 -4.9908665e-07 -0.0065712959 0 21594400 -0.0065712978 -0.0065712978 -2.8650445e-07 -7.3328695e-08 -2.8903391e-07 -4.9715074e-07 -0.0065712978 0 21594500 -0.0065712996 -0.0065712996 -2.8539371e-07 -7.3059715e-08 -2.8789341e-07 -4.95228e-07 -0.0065712996 0 21594600 -0.0065713015 -0.0065713015 -2.8429003e-07 -7.2792448e-08 -2.8675946e-07 -4.9331819e-07 -0.0065713015 0 21594700 -0.0065713034 -0.0065713034 -2.8319338e-07 -7.2526893e-08 -2.8563201e-07 -4.9142122e-07 -0.0065713034 0 21594800 -0.0065713052 -0.0065713052 -2.8210367e-07 -7.2263021e-08 -2.8451109e-07 -4.8953691e-07 -0.0065713052 0 21594900 -0.006571307 -0.006571307 -2.8102087e-07 -7.2000818e-08 -2.8339665e-07 -4.8766513e-07 -0.006571307 0 21595000 -0.0065713089 -0.0065713089 -2.7994489e-07 -7.1740245e-08 -2.8228868e-07 -4.8580574e-07 -0.0065713089 0 21595100 -0.0065713107 -0.0065713107 -2.7887569e-07 -7.1481314e-08 -2.8118717e-07 -4.8395858e-07 -0.0065713107 0 21595200 -0.0065713125 -0.0065713125 -2.778132e-07 -7.1223988e-08 -2.8009209e-07 -4.8212352e-07 -0.0065713125 0 21595300 -0.0065713143 -0.0065713143 -2.7675737e-07 -7.0968251e-08 -2.7900342e-07 -4.8030043e-07 -0.0065713143 0 21595400 -0.0065713161 -0.0065713161 -2.7570813e-07 -7.0714085e-08 -2.7792114e-07 -4.7848917e-07 -0.0065713161 0 21595500 -0.0065713179 -0.0065713179 -2.7466545e-07 -7.0461484e-08 -2.7684524e-07 -4.7668962e-07 -0.0065713179 0 21595600 -0.0065713197 -0.0065713197 -2.7362924e-07 -7.0210421e-08 -2.7577566e-07 -4.7490165e-07 -0.0065713197 0 21595700 -0.0065713215 -0.0065713215 -2.7259947e-07 -6.9960872e-08 -2.747124e-07 -4.7312512e-07 -0.0065713215 0 21595800 -0.0065713233 -0.0065713233 -2.7157607e-07 -6.9712833e-08 -2.7365544e-07 -4.7135992e-07 -0.0065713233 0 21595900 -0.0065713251 -0.0065713251 -2.7055898e-07 -6.9466287e-08 -2.7260473e-07 -4.6960591e-07 -0.0065713251 0 21596000 -0.0065713268 -0.0065713268 -2.6954816e-07 -6.922121e-08 -2.7156027e-07 -4.6786301e-07 -0.0065713268 0 21596100 -0.0065713286 -0.0065713286 -2.6854356e-07 -6.8977601e-08 -2.7052202e-07 -4.6613106e-07 -0.0065713286 0 21596200 -0.0065713303 -0.0065713303 -2.6754511e-07 -6.8735427e-08 -2.6948993e-07 -4.6440997e-07 -0.0065713303 0 21596300 -0.0065713321 -0.0065713321 -2.6655277e-07 -6.8494697e-08 -2.68464e-07 -4.6269961e-07 -0.0065713321 0 21596400 -0.0065713338 -0.0065713338 -2.6556648e-07 -6.825536e-08 -2.6744419e-07 -4.6099988e-07 -0.0065713338 0 21596500 -0.0065713356 -0.0065713356 -2.6458618e-07 -6.8017431e-08 -2.6643046e-07 -4.5931066e-07 -0.0065713356 0 21596600 -0.0065713373 -0.0065713373 -2.6361185e-07 -6.778089e-08 -2.6542279e-07 -4.5763187e-07 -0.0065713373 0 21596700 -0.006571339 -0.006571339 -2.6264341e-07 -6.754572e-08 -2.6442114e-07 -4.5596336e-07 -0.006571339 0 21596800 -0.0065713407 -0.0065713407 -2.6168081e-07 -6.7311911e-08 -2.6342548e-07 -4.5430505e-07 -0.0065713407 0 21596900 -0.0065713424 -0.0065713424 -2.6072403e-07 -6.7079448e-08 -2.6243579e-07 -4.5265685e-07 -0.0065713424 0 21597000 -0.0065713441 -0.0065713441 -2.5977299e-07 -6.684831e-08 -2.6145202e-07 -4.5101863e-07 -0.0065713441 0 21597100 -0.0065713458 -0.0065713458 -2.5882764e-07 -6.6618486e-08 -2.6047414e-07 -4.4939031e-07 -0.0065713458 0 21597200 -0.0065713475 -0.0065713475 -2.5788797e-07 -6.6389981e-08 -2.5950213e-07 -4.4777178e-07 -0.0065713475 0 21597300 -0.0065713492 -0.0065713492 -2.5695389e-07 -6.6162765e-08 -2.5853593e-07 -4.4616296e-07 -0.0065713492 0 21597400 -0.0065713509 -0.0065713509 -2.5602537e-07 -6.5936831e-08 -2.5757553e-07 -4.4456375e-07 -0.0065713509 0 21597500 -0.0065713526 -0.0065713526 -2.5510236e-07 -6.5712161e-08 -2.5662089e-07 -4.4297404e-07 -0.0065713526 0 21597600 -0.0065713542 -0.0065713542 -2.5418484e-07 -6.5488758e-08 -2.5567198e-07 -4.4139378e-07 -0.0065713542 0 21597700 -0.0065713559 -0.0065713559 -2.5327271e-07 -6.5266589e-08 -2.5472874e-07 -4.398228e-07 -0.0065713559 0 21597800 -0.0065713575 -0.0065713575 -2.5236597e-07 -6.5045663e-08 -2.5379117e-07 -4.3826108e-07 -0.0065713575 0 21597900 -0.0065713592 -0.0065713592 -2.5146456e-07 -6.4825941e-08 -2.528592e-07 -4.3670853e-07 -0.0065713592 0 21598000 -0.0065713608 -0.0065713608 -2.5056843e-07 -6.4607459e-08 -2.5193282e-07 -4.3516502e-07 -0.0065713608 0 21598100 -0.0065713625 -0.0065713625 -2.4967756e-07 -6.4390164e-08 -2.5101199e-07 -4.3363053e-07 -0.0065713625 0 21598200 -0.0065713641 -0.0065713641 -2.4879188e-07 -6.4174059e-08 -2.5009667e-07 -4.3210492e-07 -0.0065713641 0 21598300 -0.0065713657 -0.0065713657 -2.4791136e-07 -6.3959131e-08 -2.4918682e-07 -4.3058812e-07 -0.0065713657 0 21598400 -0.0065713674 -0.0065713674 -2.4703594e-07 -6.3745376e-08 -2.4828241e-07 -4.2908005e-07 -0.0065713674 0 21598500 -0.006571369 -0.006571369 -2.461656e-07 -6.3532768e-08 -2.473834e-07 -4.2758064e-07 -0.006571369 0 21598600 -0.0065713706 -0.0065713706 -2.4530029e-07 -6.3321316e-08 -2.4648976e-07 -4.260898e-07 -0.0065713706 0 21598700 -0.0065713722 -0.0065713722 -2.4443998e-07 -6.3111011e-08 -2.4560146e-07 -4.2460747e-07 -0.0065713722 0 21598800 -0.0065713738 -0.0065713738 -2.435846e-07 -6.2901818e-08 -2.4471844e-07 -4.2313355e-07 -0.0065713738 0 21598900 -0.0065713754 -0.0065713754 -2.4273414e-07 -6.2693748e-08 -2.4384069e-07 -4.2166797e-07 -0.0065713754 0 21599000 -0.006571377 -0.006571377 -2.4188853e-07 -6.2486783e-08 -2.4296816e-07 -4.2021066e-07 -0.006571377 0 21599100 -0.0065713786 -0.0065713786 -2.4104776e-07 -6.2280928e-08 -2.4210082e-07 -4.1876155e-07 -0.0065713786 0 21599200 -0.0065713801 -0.0065713801 -2.4021178e-07 -6.2076158e-08 -2.4123863e-07 -4.1732056e-07 -0.0065713801 0 21599300 -0.0065713817 -0.0065713817 -2.3938055e-07 -6.1872462e-08 -2.4038156e-07 -4.1588763e-07 -0.0065713817 0 21599400 -0.0065713833 -0.0065713833 -2.3855403e-07 -6.1669841e-08 -2.3952956e-07 -4.1446267e-07 -0.0065713833 0 21599500 -0.0065713848 -0.0065713848 -2.3773218e-07 -6.146829e-08 -2.3868262e-07 -4.1304563e-07 -0.0065713848 0 21599600 -0.0065713864 -0.0065713864 -2.3691496e-07 -6.1267781e-08 -2.3784068e-07 -4.1163643e-07 -0.0065713864 0 21599700 -0.0065713879 -0.0065713879 -2.3610235e-07 -6.1068329e-08 -2.3700371e-07 -4.1023501e-07 -0.0065713879 0 21599800 -0.0065713895 -0.0065713895 -2.3529429e-07 -6.0869896e-08 -2.3617168e-07 -4.088413e-07 -0.0065713895 0 21599900 -0.006571391 -0.006571391 -2.3449077e-07 -6.067251e-08 -2.3534456e-07 -4.0745523e-07 -0.006571391 0 21600000 -0.0065713926 -0.0065713926 -2.3369172e-07 -6.0476135e-08 -2.345223e-07 -4.0607672e-07 -0.0065713926 0 21600100 -0.0065713941 -0.0065713941 -2.3289714e-07 -6.0280774e-08 -2.3370488e-07 -4.0470575e-07 -0.0065713941 0 21600200 -0.0065713956 -0.0065713956 -2.3210696e-07 -6.0086415e-08 -2.3289226e-07 -4.0334222e-07 -0.0065713956 0 21600300 -0.0065713971 -0.0065713971 -2.3132118e-07 -5.9893051e-08 -2.320844e-07 -4.0198607e-07 -0.0065713971 0 21600394 -0.0065713986 -0.0065713986 -2.3058649e-07 -5.9712185e-08 -2.3132931e-07 -4.0071798e-07 -0.0065713986 0 Loop time of 46.5237 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657121433355 -0.00657139854799 -0.00657139856312 Force two-norm initial, final = 1.66487e-05 3.88967e-06 Force max component initial, final = 1.15269e-05 7.48231e-07 Final line search alpha, max atom move = 1 7.48231e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.803 | 41.803 | 41.803 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2708 | 1.2708 | 1.2708 | 0.0 | 2.73 Output | 0.024614 | 0.024614 | 0.024614 | 0.0 | 0.05 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.24 Other | | 3.316 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21600394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21600394 -0.0065698757 -0.0065698757 0.0020361557 -0.0045781485 0.0052215871 0.0054650283 -0.0065698757 0 21600400 -0.0065698781 -0.0065698781 0.00085382321 -0.0036728891 0.0032091452 0.0030252135 -0.0065698781 0 21600500 -0.0065698818 -0.0065698818 -1.1867436e-07 -9.7135971e-06 9.1273248e-06 2.3024917e-07 -0.0065698818 0 21600600 -0.0065698837 -0.0065698837 -1.2355806e-07 3.8480838e-07 4.0348459e-08 -7.9583103e-07 -0.0065698837 0 21600700 -0.0065698856 -0.0065698856 -1.2216704e-07 3.9738133e-07 1.2103022e-08 -7.7598548e-07 -0.0065698856 0 21600800 -0.0065698874 -0.0065698874 -1.2092579e-07 3.8332589e-07 1.0515393e-08 -7.5661864e-07 -0.0065698874 0 21600900 -0.0065698892 -0.0065698892 -1.1983623e-07 3.6958931e-07 9.0139267e-09 -7.3811193e-07 -0.0065698892 0 21601000 -0.0065698909 -0.0065698909 -1.1888633e-07 3.5623606e-07 7.5253459e-09 -7.204204e-07 -0.0065698909 0 21601100 -0.0065698926 -0.0065698926 -1.1806482e-07 3.4325603e-07 6.0511364e-09 -7.0350162e-07 -0.0065698926 0 21601200 -0.0065698942 -0.0065698942 -1.1736122e-07 3.3063918e-07 4.5927926e-09 -6.8731564e-07 -0.0065698942 0 21601300 -0.0065698959 -0.0065698959 -1.1676579e-07 3.183757e-07 3.1516729e-09 -6.7182475e-07 -0.0065698959 0 21601400 -0.0065698975 -0.0065698975 -1.1626946e-07 3.0645601e-07 1.7289641e-09 -6.5699335e-07 -0.0065698975 0 21601500 -0.0065698991 -0.0065698991 -1.158638e-07 2.9487074e-07 3.2571367e-10 -6.4278785e-07 -0.0065698991 0 21601600 -0.0065699006 -0.0065699006 -1.1554098e-07 2.8361077e-07 -1.0571766e-09 -6.2917654e-07 -0.0065699006 0 21601700 -0.0065699021 -0.0065699021 -1.1529372e-07 2.7266719e-07 -2.4188957e-09 -6.1612947e-07 -0.0065699021 0 21601800 -0.0065699036 -0.0065699036 -1.1511526e-07 2.6203134e-07 -3.7587616e-09 -6.0361837e-07 -0.0065699036 0 21601900 -0.0065699051 -0.0065699051 -1.1499933e-07 2.5169473e-07 -5.0761806e-09 -5.9161655e-07 -0.0065699051 0 21602000 -0.0065699066 -0.0065699066 -1.1494011e-07 2.4164911e-07 -6.3706882e-09 -5.8009875e-07 -0.0065699066 0 21602100 -0.006569908 -0.006569908 -1.1493218e-07 2.3188644e-07 -7.6418582e-09 -5.6904112e-07 -0.006569908 0 21602200 -0.0065699094 -0.0065699094 -1.1497054e-07 2.2239888e-07 -8.8893841e-09 -5.5842112e-07 -0.0065699094 0 21602300 -0.0065699108 -0.0065699108 -1.1505054e-07 2.1317881e-07 -1.0113002e-08 -5.4821743e-07 -0.0065699108 0 21602400 -0.0065699122 -0.0065699122 -1.1516789e-07 2.0421877e-07 -1.1312547e-08 -5.3840991e-07 -0.0065699122 0 21602500 -0.0065699136 -0.0065699136 -1.153186e-07 1.9551154e-07 -1.2487874e-08 -5.2897946e-07 -0.0065699136 0 21602600 -0.0065699149 -0.0065699149 -1.1549898e-07 1.8705005e-07 -1.3638917e-08 -5.1990808e-07 -0.0065699149 0 21602700 -0.0065699163 -0.0065699163 -1.1570563e-07 1.7882745e-07 -1.4765667e-08 -5.1117866e-07 -0.0065699163 0 21602800 -0.0065699176 -0.0065699176 -1.1593538e-07 1.7083705e-07 -1.586814e-08 -5.0277506e-07 -0.0065699176 0 21602900 -0.0065699189 -0.0065699189 -1.1618534e-07 1.6307235e-07 -1.6946408e-08 -4.9468196e-07 -0.0065699189 0 21603000 -0.0065699202 -0.0065699202 -1.1645282e-07 1.5552703e-07 -1.8000587e-08 -4.868849e-07 -0.0065699202 0 21603100 -0.0065699214 -0.0065699214 -1.1673534e-07 1.4819491e-07 -1.9030799e-08 -4.7937013e-07 -0.0065699214 0 21603200 -0.0065699227 -0.0065699227 -1.1703062e-07 1.4107001e-07 -2.0037231e-08 -4.7212464e-07 -0.0065699227 0 21603300 -0.006569924 -0.006569924 -1.1733655e-07 1.3414653e-07 -2.1020069e-08 -4.6513611e-07 -0.006569924 0 21603400 -0.0065699252 -0.0065699252 -1.1765121e-07 1.2741875e-07 -2.1979548e-08 -4.5839285e-07 -0.0065699252 0 21603500 -0.0065699264 -0.0065699264 -1.1797282e-07 1.208812e-07 -2.2915902e-08 -4.5188377e-07 -0.0065699264 0 21603600 -0.0065699277 -0.0065699277 -1.1829976e-07 1.145285e-07 -2.3829397e-08 -4.4559837e-07 -0.0065699277 0 21603700 -0.0065699289 -0.0065699289 -1.1863052e-07 1.0835543e-07 -2.4720324e-08 -4.3952667e-07 -0.0065699289 0 21603800 -0.0065699301 -0.0065699301 -1.1896374e-07 1.0235695e-07 -2.5588972e-08 -4.3365921e-07 -0.0065699301 0 21603900 -0.0065699313 -0.0065699313 -1.1929818e-07 9.6528105e-08 -2.6435644e-08 -4.2798699e-07 -0.0065699313 0 21604000 -0.0065699325 -0.0065699325 -1.1963269e-07 9.0864113e-08 -2.726067e-08 -4.225015e-07 -0.0065699325 0 21604100 -0.0065699336 -0.0065699336 -1.1996623e-07 8.536032e-08 -2.8064384e-08 -4.1719463e-07 -0.0065699336 0 21604200 -0.0065699348 -0.0065699348 -1.2029786e-07 8.0012209e-08 -2.8847122e-08 -4.1205868e-07 -0.0065699348 0 21604300 -0.006569936 -0.006569936 -1.2062673e-07 7.4815348e-08 -2.9609232e-08 -4.0708632e-07 -0.006569936 0 21604400 -0.0065699371 -0.0065699371 -1.2095206e-07 6.9765506e-08 -3.0351058e-08 -4.0227062e-07 -0.0065699371 0 21604500 -0.0065699382 -0.0065699382 -1.2127315e-07 6.4858497e-08 -3.1072972e-08 -3.9760496e-07 -0.0065699382 0 21604600 -0.0065699394 -0.0065699394 -1.2158937e-07 6.0090289e-08 -3.1775323e-08 -3.9308306e-07 -0.0065699394 0 21604700 -0.0065699405 -0.0065699405 -1.2190015e-07 5.5456965e-08 -3.2458478e-08 -3.8869894e-07 -0.0065699405 0 21604800 -0.0065699416 -0.0065699416 -1.2220499e-07 5.0954707e-08 -3.31228e-08 -3.8444687e-07 -0.0065699416 0 21604900 -0.0065699427 -0.0065699427 -1.2250344e-07 4.6579821e-08 -3.3768649e-08 -3.8032148e-07 -0.0065699427 0 21605000 -0.0065699439 -0.0065699439 -1.227951e-07 4.2328692e-08 -3.4396401e-08 -3.7631758e-07 -0.0065699439 0 21605100 -0.006569945 -0.006569945 -1.2307963e-07 3.8197822e-08 -3.5006418e-08 -3.7243028e-07 -0.006569945 0 21605200 -0.0065699461 -0.0065699461 -1.233567e-07 3.4183841e-08 -3.5599054e-08 -3.6865488e-07 -0.0065699461 0 21605300 -0.0065699471 -0.0065699471 -1.2362607e-07 3.0283414e-08 -3.6174684e-08 -3.6498693e-07 -0.0065699471 0 21605400 -0.0065699482 -0.0065699482 -1.2388749e-07 2.649336e-08 -3.6733659e-08 -3.6142217e-07 -0.0065699482 0 21605500 -0.0065699493 -0.0065699493 -1.2414077e-07 2.2810553e-08 -3.7276326e-08 -3.5795655e-07 -0.0065699493 0 21605600 -0.0065699504 -0.0065699504 -1.2438577e-07 1.9231968e-08 -3.7803061e-08 -3.5458621e-07 -0.0065699504 0 21605700 -0.0065699515 -0.0065699515 -1.2462233e-07 1.5754667e-08 -3.8314203e-08 -3.5130745e-07 -0.0065699515 0 21605800 -0.0065699525 -0.0065699525 -1.2485035e-07 1.2375805e-08 -3.8810095e-08 -3.4811676e-07 -0.0065699525 0 21605900 -0.0065699536 -0.0065699536 -1.2506975e-07 9.092594e-09 -3.9291089e-08 -3.4501075e-07 -0.0065699536 0 21606000 -0.0065699546 -0.0065699546 -1.2528048e-07 5.9023409e-09 -3.9757514e-08 -3.4198626e-07 -0.0065699546 0 21606100 -0.0065699557 -0.0065699557 -1.2548249e-07 2.8024446e-09 -4.0209703e-08 -3.390402e-07 -0.0065699557 0 21606200 -0.0065699567 -0.0065699567 -1.2567575e-07 -2.0964971e-10 -4.0647988e-08 -3.3616963e-07 -0.0065699567 0 21606300 -0.0065699578 -0.0065699578 -1.2586029e-07 -3.136401e-09 -4.1072699e-08 -3.3337177e-07 -0.0065699578 0 21606400 -0.0065699588 -0.0065699588 -1.260361e-07 -5.9802137e-09 -4.1484142e-08 -3.3064395e-07 -0.0065699588 0 21606500 -0.0065699598 -0.0065699598 -1.2620321e-07 -8.7434056e-09 -4.1882634e-08 -3.2798359e-07 -0.0065699598 0 21606600 -0.0065699609 -0.0065699609 -1.2636167e-07 -1.1428253e-08 -4.2268487e-08 -3.2538826e-07 -0.0065699609 0 21606700 -0.0065699619 -0.0065699619 -1.2651152e-07 -1.4036941e-08 -4.2642006e-08 -3.2285561e-07 -0.0065699619 0 21606800 -0.0065699629 -0.0065699629 -1.2665284e-07 -1.6571612e-08 -4.3003487e-08 -3.2038342e-07 -0.0065699629 0 21606900 -0.0065699639 -0.0065699639 -1.267857e-07 -1.9034339e-08 -4.3353212e-08 -3.1796953e-07 -0.0065699639 0 21607000 -0.0065699649 -0.0065699649 -1.2691017e-07 -2.1427117e-08 -4.3691487e-08 -3.156119e-07 -0.0065699649 0 21607100 -0.0065699659 -0.0065699659 -1.2702635e-07 -2.3751911e-08 -4.4018579e-08 -3.1330855e-07 -0.0065699659 0 21607200 -0.0065699669 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-0.0065699835 0 21609000 -0.0065699844 -0.0065699844 -1.2781182e-07 -5.723414e-08 -4.8443553e-08 -2.7775776e-07 -0.0065699844 0 21609100 -0.0065699854 -0.0065699854 -1.2778732e-07 -5.8533932e-08 -4.8597855e-08 -2.7623018e-07 -0.0065699854 0 21609200 -0.0065699863 -0.0065699863 -1.2775717e-07 -5.9796007e-08 -4.874566e-08 -2.7472983e-07 -0.0065699863 0 21609300 -0.0065699872 -0.0065699872 -1.2772148e-07 -6.1021389e-08 -4.8887151e-08 -2.7325591e-07 -0.0065699872 0 21609400 -0.0065699882 -0.0065699882 -1.276804e-07 -6.221108e-08 -4.9022488e-08 -2.7180763e-07 -0.0065699882 0 21609500 -0.0065699891 -0.0065699891 -1.2763404e-07 -6.3366046e-08 -4.9151829e-08 -2.7038424e-07 -0.0065699891 0 21609600 -0.00656999 -0.00656999 -1.2758254e-07 -6.4487247e-08 -4.9275353e-08 -2.6898502e-07 -0.00656999 0 21609700 -0.0065699909 -0.0065699909 -1.2752602e-07 -6.5575596e-08 -4.9393194e-08 -2.6760926e-07 -0.0065699909 0 21609800 -0.0065699919 -0.0065699919 -1.2746459e-07 -6.663198e-08 -4.9505505e-08 -2.6625629e-07 -0.0065699919 0 21609900 -0.0065699928 -0.0065699928 -1.2739839e-07 -6.7657282e-08 -4.9612447e-08 -2.6492545e-07 -0.0065699928 0 21610000 -0.0065699937 -0.0065699937 -1.2732753e-07 -6.8652335e-08 -4.9714139e-08 -2.6361612e-07 -0.0065699937 0 21610100 -0.0065699946 -0.0065699946 -1.2725214e-07 -6.9617955e-08 -4.9810757e-08 -2.6232769e-07 -0.0065699946 0 21610200 -0.0065699955 -0.0065699955 -1.2717231e-07 -7.0554946e-08 -4.9902402e-08 -2.6105959e-07 -0.0065699955 0 21610300 -0.0065699964 -0.0065699964 -1.2708817e-07 -7.1464067e-08 -4.9989222e-08 -2.5981122e-07 -0.0065699964 0 21610394 -0.0065699973 -0.0065699973 -1.2700525e-07 -7.2293916e-08 -5.0066544e-08 -2.5865529e-07 -0.0065699973 0 Loop time of 46.3713 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656987571696 -0.00656999727892 -0.00656999728797 Force two-norm initial, final = 2.37358e-05 3.00831e-06 Force max component initial, final = 1.44205e-05 5.73936e-07 Final line search alpha, max atom move = 1 5.73936e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.839 | 41.839 | 41.839 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9247 | 0.9247 | 0.9247 | 0.0 | 1.99 Output | 0.0032284 | 0.0032284 | 0.0032284 | 0.0 | 0.01 Modify | 0.031083 | 0.031083 | 0.031083 | 0.0 | 0.07 Other | | 3.574 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21610394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21610394 -0.0065716768 -0.0065716768 -0.0022417234 -0.00031909986 0.00046956912 -0.0068756394 -0.0065716768 0 21610400 -0.0065716782 -0.0065716782 -0.00094352641 0.00024719427 0.00080386127 -0.0038816348 -0.0065716782 0 21610500 -0.0065716815 -0.0065716815 -5.0147243e-07 -1.0034631e-06 1.4985127e-06 -1.9994669e-06 -0.0065716815 0 21610600 -0.0065716841 -0.0065716841 -4.8773432e-07 -9.1550535e-07 -3.3956411e-08 -5.1374121e-07 -0.0065716841 0 21610700 -0.0065716866 -0.0065716866 -4.7515172e-07 -8.9311552e-07 -3.5450581e-08 -4.9688907e-07 -0.0065716866 0 21610800 -0.0065716891 -0.0065716891 -4.6314473e-07 -8.7321688e-07 -3.4423696e-08 -4.8179363e-07 -0.0065716891 0 21610900 -0.0065716914 -0.0065716914 -4.5168284e-07 -8.5391037e-07 -3.3486524e-08 -4.6765163e-07 -0.0065716914 0 21611000 -0.0065716938 -0.0065716938 -4.407373e-07 -8.3517032e-07 -3.2638698e-08 -4.5440287e-07 -0.0065716938 0 21611100 -0.006571696 -0.006571696 -4.3028095e-07 -8.1697789e-07 -3.1873791e-08 -4.4199117e-07 -0.006571696 0 21611200 -0.0065716982 -0.0065716982 -4.2028819e-07 -7.9931496e-07 -3.1185759e-08 -4.3036385e-07 -0.0065716982 0 21611300 -0.0065717004 -0.0065717004 -4.1073487e-07 -7.8216412e-07 -3.0568973e-08 -4.1947151e-07 -0.0065717004 0 21611400 -0.0065717025 -0.0065717025 -4.0159817e-07 -7.6550858e-07 -3.0018169e-08 -4.0926776e-07 -0.0065717025 0 21611500 -0.0065717045 -0.0065717045 -3.928566e-07 -7.4933221e-07 -2.9528434e-08 -3.9970915e-07 -0.0065717045 0 21611600 -0.0065717065 -0.0065717065 -3.8448983e-07 -7.3361945e-07 -2.9095187e-08 -3.9075486e-07 -0.0065717065 0 21611700 -0.0065717085 -0.0065717085 -3.7647868e-07 -7.1835531e-07 -2.8714124e-08 -3.8236662e-07 -0.0065717085 0 21611800 -0.0065717104 -0.0065717104 -3.6880504e-07 -7.0352534e-07 -2.838124e-08 -3.7450854e-07 -0.0065717104 0 21611900 -0.0065717123 -0.0065717123 -3.614518e-07 -6.8911565e-07 -2.8092819e-08 -3.6714694e-07 -0.0065717123 0 21612000 -0.0065717142 -0.0065717142 -3.5440281e-07 -6.7511282e-07 -2.7845357e-08 -3.6025025e-07 -0.0065717142 0 21612100 -0.006571716 -0.006571716 -3.4764278e-07 -6.615039e-07 -2.7635602e-08 -3.5378885e-07 -0.006571716 0 21612200 -0.0065717178 -0.0065717178 -3.411573e-07 -6.4827644e-07 -2.7460534e-08 -3.4773493e-07 -0.0065717178 0 21612300 -0.0065717195 -0.0065717195 -3.3493274e-07 -6.3541841e-07 -2.7317329e-08 -3.4206247e-07 -0.0065717195 0 21612400 -0.0065717212 -0.0065717212 -3.2895617e-07 -6.2291818e-07 -2.720333e-08 -3.36747e-07 -0.0065717212 0 21612500 -0.0065717229 -0.0065717229 -3.2321542e-07 -6.1076457e-07 -2.7116095e-08 -3.3176561e-07 -0.0065717229 0 21612600 -0.0065717246 -0.0065717246 -3.1769898e-07 -5.9894677e-07 -2.7053341e-08 -3.2709682e-07 -0.0065717246 0 21612700 -0.0065717262 -0.0065717262 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-2.1951655e-07 -3.2666099e-08 -2.443301e-07 -0.0065718125 0 21619900 -0.0065718135 -0.0065718135 -1.6470358e-07 -2.175266e-07 -3.2680276e-08 -2.4390386e-07 -0.0065718135 0 21620000 -0.0065718145 -0.0065718145 -1.6391552e-07 -2.1557714e-07 -3.2692473e-08 -2.4347694e-07 -0.0065718145 0 21620100 -0.0065718155 -0.0065718155 -1.631397e-07 -2.1366712e-07 -3.2702726e-08 -2.4304926e-07 -0.0065718155 0 21620200 -0.0065718165 -0.0065718165 -1.6237579e-07 -2.1179552e-07 -3.2711079e-08 -2.4262076e-07 -0.0065718165 0 21620300 -0.0065718175 -0.0065718175 -1.6162346e-07 -2.0996138e-07 -3.2717582e-08 -2.4219141e-07 -0.0065718175 0 21620394 -0.0065718184 -0.0065718184 -1.6092655e-07 -2.0827059e-07 -3.2722042e-08 -2.4178701e-07 -0.0065718184 0 Loop time of 44.6664 on 1 procs for 10000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657167677201 -0.00657181841837 -0.00657181842824 Force two-norm initial, final = 1.89321e-05 3.14121e-06 Force max component initial, final = 1.81446e-05 5.19943e-07 Final line search alpha, max atom move = 1 5.19943e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.944 | 39.944 | 39.944 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1352 | 1.1352 | 1.1352 | 0.0 | 2.54 Output | 0.0032806 | 0.0032806 | 0.0032806 | 0.0 | 0.01 Modify | 0.051428 | 0.051428 | 0.051428 | 0.0 | 0.12 Other | | 3.533 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21620394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21620394 -0.0065702747 -0.0065702747 0.0020121238 -0.0056139493 0.0049713552 0.0066789654 -0.0065702747 0 21620400 -0.0065702778 -0.0065702778 0.00084288773 -0.0043462466 0.0030835258 0.003791384 -0.0065702778 0 21620500 -0.006570282 -0.006570282 -6.4276962e-08 -9.6504421e-06 9.099619e-06 3.579922e-07 -0.006570282 0 21620600 -0.0065702839 -0.0065702839 -6.5770793e-08 1.331171e-06 -6.4720043e-07 -8.8128296e-07 -0.0065702839 0 21620700 -0.0065702856 -0.0065702856 -6.2703008e-08 1.3189212e-06 -6.5557714e-07 -8.5145306e-07 -0.0065702856 0 21620800 -0.0065702873 -0.0065702873 -5.994361e-08 1.2784967e-06 -6.3532819e-07 -8.2299929e-07 -0.0065702873 0 21620900 -0.006570289 -0.006570289 -5.7478194e-08 1.2391934e-06 -6.1569751e-07 -7.9593043e-07 -0.006570289 0 21621000 -0.0065702906 -0.0065702906 -5.5284334e-08 1.201057e-06 -5.9674139e-07 -7.7016865e-07 -0.0065702906 0 21621100 -0.0065702921 -0.0065702921 -5.3341161e-08 1.1640523e-06 -5.7843366e-07 -7.4564214e-07 -0.0065702921 0 21621200 -0.0065702936 -0.0065702936 -5.1629245e-08 1.1281447e-06 -5.6074909e-07 -7.2228336e-07 -0.0065702936 0 21621300 -0.006570295 -0.006570295 -5.0130513e-08 1.0933008e-06 -5.4366356e-07 -7.0002875e-07 -0.006570295 0 21621400 -0.0065702964 -0.0065702964 -4.8828148e-08 1.0594881e-06 -5.2715402e-07 -6.7881848e-07 -0.0065702964 0 21621500 -0.0065702978 -0.0065702978 -4.7706526e-08 1.0266751e-06 -5.1119846e-07 -6.5859625e-07 -0.0065702978 0 21621600 -0.0065702991 -0.0065702991 -4.6751108e-08 9.9483152e-07 -4.957758e-07 -6.3930904e-07 -0.0065702991 0 21621700 -0.0065703004 -0.0065703004 -4.5948392e-08 9.6392767e-07 -4.8086588e-07 -6.2090697e-07 -0.0065703004 0 21621800 -0.0065703017 -0.0065703017 -4.5285794e-08 9.3393497e-07 -4.664494e-07 -6.0334296e-07 -0.0065703017 0 21621900 -0.0065703029 -0.0065703029 -4.4751675e-08 9.0482564e-07 -4.5250792e-07 -5.8657275e-07 -0.0065703029 0 21622000 -0.0065703041 -0.0065703041 -4.4335185e-08 8.7657279e-07 -4.3902375e-07 -5.705546e-07 -0.0065703041 0 21622100 -0.0065703052 -0.0065703052 -4.4026266e-08 8.4915034e-07 -4.2597998e-07 -5.5524916e-07 -0.0065703052 0 21622200 -0.0065703064 -0.0065703064 -4.3815579e-08 8.2253301e-07 -4.1336037e-07 -5.4061937e-07 -0.0065703064 0 21622300 -0.0065703075 -0.0065703075 -4.369445e-08 7.9669631e-07 -4.0114941e-07 -5.2663025e-07 -0.0065703075 0 21622400 -0.0065703086 -0.0065703086 -4.3654826e-08 7.7161653e-07 -3.8933218e-07 -5.1324882e-07 -0.0065703086 0 21622500 -0.0065703096 -0.0065703096 -4.3689273e-08 7.4727061e-07 -3.7789443e-07 -5.0044399e-07 -0.0065703096 0 21622600 -0.0065703107 -0.0065703107 -4.3790861e-08 7.2363629e-07 -3.6682247e-07 -4.8818641e-07 -0.0065703107 0 21622700 -0.0065703117 -0.0065703117 -4.3953192e-08 7.0069195e-07 -3.5610315e-07 -4.7644837e-07 -0.0065703117 0 21622800 -0.0065703127 -0.0065703127 -4.4170308e-08 6.7841667e-07 -3.4572388e-07 -4.6520372e-07 -0.0065703127 0 21622900 -0.0065703137 -0.0065703137 -4.4436739e-08 6.5679014e-07 -3.3567257e-07 -4.5442779e-07 -0.0065703137 0 21623000 -0.0065703146 -0.0065703146 -4.4747397e-08 6.357927e-07 -3.2593763e-07 -4.4409727e-07 -0.0065703146 0 21623100 -0.0065703156 -0.0065703156 -4.5097567e-08 6.154053e-07 -3.1650789e-07 -4.3419011e-07 -0.0065703156 0 21623200 -0.0065703165 -0.0065703165 -4.548291e-08 5.9560946e-07 -3.0737267e-07 -4.2468552e-07 -0.0065703165 0 21623300 -0.0065703174 -0.0065703174 -4.5899412e-08 5.763873e-07 -2.985217e-07 -4.1556384e-07 -0.0065703174 0 21623400 -0.0065703183 -0.0065703183 -4.6343346e-08 5.5772148e-07 -2.8994508e-07 -4.0680644e-07 -0.0065703183 0 21623500 -0.0065703192 -0.0065703192 -4.6811308e-08 5.3959518e-07 -2.8163334e-07 -3.9839576e-07 -0.0065703192 0 21623600 -0.0065703201 -0.0065703201 -4.7300138e-08 5.2199213e-07 -2.7357736e-07 -3.9031519e-07 -0.0065703201 0 21623700 -0.0065703209 -0.0065703209 -4.7806923e-08 5.0489656e-07 -2.6576836e-07 -3.8254897e-07 -0.0065703209 0 21623800 -0.0065703218 -0.0065703218 -4.8328986e-08 4.8829316e-07 -2.5819791e-07 -3.750822e-07 -0.0065703218 0 21623900 -0.0065703226 -0.0065703226 -4.8863874e-08 4.7216712e-07 -2.5085791e-07 -3.6790083e-07 -0.0065703226 0 21624000 -0.0065703234 -0.0065703234 -4.9409312e-08 4.5650409e-07 -2.4374056e-07 -3.6099147e-07 -0.0065703234 0 21624100 -0.0065703243 -0.0065703243 -4.9963232e-08 4.4129013e-07 -2.3683833e-07 -3.543415e-07 -0.0065703243 0 21624200 -0.0065703251 -0.0065703251 -5.0523726e-08 4.265118e-07 -2.3014402e-07 -3.4793896e-07 -0.0065703251 0 21624300 -0.0065703259 -0.0065703259 -5.1089052e-08 4.1215599e-07 -2.2365066e-07 -3.4177249e-07 -0.0065703259 0 21624400 -0.0065703266 -0.0065703266 -5.1657608e-08 3.9821007e-07 -2.1735157e-07 -3.3583133e-07 -0.0065703266 0 21624500 -0.0065703274 -0.0065703274 -5.2227941e-08 3.8466175e-07 -2.1124029e-07 -3.3010528e-07 -0.0065703274 0 21624600 -0.0065703282 -0.0065703282 -5.2798721e-08 3.7149914e-07 -2.0531061e-07 -3.245847e-07 -0.0065703282 0 21624700 -0.006570329 -0.006570329 -5.3368742e-08 3.5871072e-07 -1.9955656e-07 -3.1926038e-07 -0.006570329 0 21624800 -0.0065703297 -0.0065703297 -5.3936888e-08 3.4628533e-07 -1.9397236e-07 -3.1412363e-07 -0.0065703297 0 21624900 -0.0065703305 -0.0065703305 -5.4502183e-08 3.3421213e-07 -1.8855248e-07 -3.091662e-07 -0.0065703305 0 21625000 -0.0065703312 -0.0065703312 -5.5063705e-08 3.2248066e-07 -1.8329155e-07 -3.0438022e-07 -0.0065703312 0 21625100 -0.006570332 -0.006570332 -5.5620651e-08 3.1108072e-07 -1.7818442e-07 -2.9975825e-07 -0.006570332 0 21625200 -0.0065703327 -0.0065703327 -5.6172274e-08 3.0000249e-07 -1.7322611e-07 -2.952932e-07 -0.0065703327 0 21625300 -0.0065703334 -0.0065703334 -5.6717934e-08 2.892364e-07 -1.6841183e-07 -2.9097837e-07 -0.0065703334 0 21625400 -0.0065703341 -0.0065703341 -5.725702e-08 2.7877321e-07 -1.6373694e-07 -2.8680732e-07 -0.0065703341 0 21625500 -0.0065703348 -0.0065703348 -5.7789028e-08 2.6860393e-07 -1.5919701e-07 -2.8277401e-07 -0.0065703348 0 21625600 -0.0065703356 -0.0065703356 -5.831348e-08 2.5871989e-07 -1.5478769e-07 -2.7887264e-07 -0.0065703356 0 21625700 -0.0065703363 -0.0065703363 -5.8829971e-08 2.4911266e-07 -1.5050486e-07 -2.7509772e-07 -0.0065703363 0 21625800 -0.006570337 -0.006570337 -5.9338144e-08 2.3977406e-07 -1.463445e-07 -2.71444e-07 -0.006570337 0 21625900 -0.0065703376 -0.0065703376 -5.9837673e-08 2.306962e-07 -1.4230275e-07 -2.6790647e-07 -0.0065703376 0 21626000 -0.0065703383 -0.0065703383 -6.0328307e-08 2.2187139e-07 -1.3837585e-07 -2.6448045e-07 -0.0065703383 0 21626100 -0.006570339 -0.006570339 -6.0809799e-08 2.1329219e-07 -1.3456023e-07 -2.6116135e-07 -0.006570339 0 21626200 -0.0065703397 -0.0065703397 -6.128197e-08 2.0495139e-07 -1.3085239e-07 -2.579449e-07 -0.0065703397 0 21626300 -0.0065703404 -0.0065703404 -6.174466e-08 1.96842e-07 -1.2724898e-07 -2.54827e-07 -0.0065703404 0 21626400 -0.0065703411 -0.0065703411 -6.2197724e-08 1.8895726e-07 -1.2374673e-07 -2.518037e-07 -0.0065703411 0 21626500 -0.0065703417 -0.0065703417 -6.264109e-08 1.8129059e-07 -1.2034254e-07 -2.4887132e-07 -0.0065703417 0 21626600 -0.0065703424 -0.0065703424 -6.3074648e-08 1.7383563e-07 -1.1703334e-07 -2.4602623e-07 -0.0065703424 0 21626700 -0.0065703431 -0.0065703431 -6.3498372e-08 1.665862e-07 -1.1381624e-07 -2.4326508e-07 -0.0065703431 0 21626800 -0.0065703437 -0.0065703437 -6.391223e-08 1.5953632e-07 -1.1068838e-07 -2.4058462e-07 -0.0065703437 0 21626900 -0.0065703444 -0.0065703444 -6.4316199e-08 1.5268019e-07 -1.0764705e-07 -2.3798174e-07 -0.0065703444 0 21627000 -0.006570345 -0.006570345 -6.4710302e-08 1.4601218e-07 -1.0468959e-07 -2.354535e-07 -0.006570345 0 21627100 -0.0065703457 -0.0065703457 -6.5094565e-08 1.3952683e-07 -1.0181346e-07 -2.3299706e-07 -0.0065703457 0 21627200 -0.0065703463 -0.0065703463 -6.5469013e-08 1.3321888e-07 -9.9016188e-08 -2.3060973e-07 -0.0065703463 0 21627300 -0.006570347 -0.006570347 -6.583371e-08 1.2708316e-07 -9.6295372e-08 -2.2828892e-07 -0.006570347 0 21627400 -0.0065703476 -0.0065703476 -6.6188717e-08 1.2111474e-07 -9.3648724e-08 -2.2603217e-07 -0.0065703476 0 21627500 -0.0065703482 -0.0065703482 -6.6534116e-08 1.1530878e-07 -9.1074003e-08 -2.2383712e-07 -0.0065703482 0 21627600 -0.0065703489 -0.0065703489 -6.686999e-08 1.0966058e-07 -8.8569041e-08 -2.2170151e-07 -0.0065703489 0 21627700 -0.0065703495 -0.0065703495 -6.7196429e-08 1.0416566e-07 -8.6131761e-08 -2.1962319e-07 -0.0065703495 0 21627800 -0.0065703501 -0.0065703501 -6.7513544e-08 9.8819585e-08 -8.3760148e-08 -2.1760007e-07 -0.0065703501 0 21627900 -0.0065703508 -0.0065703508 -6.7821437e-08 9.361809e-08 -8.1452223e-08 -2.1563018e-07 -0.0065703508 0 21628000 -0.0065703514 -0.0065703514 -6.8120232e-08 8.8557053e-08 -7.9206118e-08 -2.1371163e-07 -0.0065703514 0 21628100 -0.006570352 -0.006570352 -6.8410043e-08 8.3632463e-08 -7.7019988e-08 -2.118426e-07 -0.006570352 0 21628200 -0.0065703526 -0.0065703526 -6.8691002e-08 7.8840424e-08 -7.4892073e-08 -2.1002136e-07 -0.0065703526 0 21628300 -0.0065703532 -0.0065703532 -6.8963242e-08 7.4177155e-08 -7.2820658e-08 -2.0824622e-07 -0.0065703532 0 21628400 -0.0065703539 -0.0065703539 -6.9226882e-08 6.9639021e-08 -7.0804074e-08 -2.0651559e-07 -0.0065703539 0 21628500 -0.0065703545 -0.0065703545 -6.9482065e-08 6.5222457e-08 -6.8840713e-08 -2.0482794e-07 -0.0065703545 0 21628600 -0.0065703551 -0.0065703551 -6.9728932e-08 6.0924016e-08 -6.6929023e-08 -2.0318179e-07 -0.0065703551 0 21628700 -0.0065703557 -0.0065703557 -6.9967626e-08 5.6740359e-08 -6.5067507e-08 -2.0157573e-07 -0.0065703557 0 21628800 -0.0065703563 -0.0065703563 -7.0198288e-08 5.2668258e-08 -6.3254706e-08 -2.0000842e-07 -0.0065703563 0 21628900 -0.0065703569 -0.0065703569 -7.0421057e-08 4.8704546e-08 -6.1489184e-08 -1.9847853e-07 -0.0065703569 0 21629000 -0.0065703575 -0.0065703575 -7.0636077e-08 4.4846201e-08 -5.9769608e-08 -1.9698483e-07 -0.0065703575 0 21629100 -0.0065703581 -0.0065703581 -7.0843504e-08 4.1090236e-08 -5.8094631e-08 -1.9552612e-07 -0.0065703581 0 21629200 -0.0065703587 -0.0065703587 -7.1043465e-08 3.7433799e-08 -5.6462969e-08 -1.9410122e-07 -0.0065703587 0 21629300 -0.0065703593 -0.0065703593 -7.1236119e-08 3.3874103e-08 -5.4873393e-08 -1.9270907e-07 -0.0065703593 0 21629400 -0.0065703599 -0.0065703599 -7.1421603e-08 3.0408434e-08 -5.3324682e-08 -1.9134856e-07 -0.0065703599 0 21629500 -0.0065703605 -0.0065703605 -7.1600069e-08 2.7034179e-08 -5.1815688e-08 -1.900187e-07 -0.0065703605 0 21629600 -0.0065703611 -0.0065703611 -7.1771647e-08 2.3748793e-08 -5.0345259e-08 -1.8871847e-07 -0.0065703611 0 21629700 -0.0065703617 -0.0065703617 -7.1936496e-08 2.0549797e-08 -4.8912318e-08 -1.8744697e-07 -0.0065703617 0 21629800 -0.0065703623 -0.0065703623 -7.2094743e-08 1.74348e-08 -4.7515796e-08 -1.8620323e-07 -0.0065703623 0 21629900 -0.0065703629 -0.0065703629 -7.2246531e-08 1.4401478e-08 -4.6154658e-08 -1.8498641e-07 -0.0065703629 0 21630000 -0.0065703634 -0.0065703634 -7.2392002e-08 1.1447573e-08 -4.4827911e-08 -1.8379567e-07 -0.0065703634 0 21630100 -0.006570364 -0.006570364 -7.2531299e-08 8.5708857e-09 -4.3534603e-08 -1.8263018e-07 -0.006570364 0 21630200 -0.0065703646 -0.0065703646 -7.2664543e-08 5.7693061e-09 -4.227377e-08 -1.8148916e-07 -0.0065703646 0 21630300 -0.0065703652 -0.0065703652 -7.2791875e-08 3.0407547e-09 -4.1044518e-08 -1.8037186e-07 -0.0065703652 0 21630394 -0.0065703657 -0.0065703657 -7.2906296e-08 5.4071966e-10 -3.9917025e-08 -1.7934258e-07 -0.0065703657 0 Loop time of 43.7134 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657027473716 -0.00657036572482 -0.0065703657306 Force two-norm initial, final = 2.68652e-05 2.40444e-06 Force max component initial, final = 1.76229e-05 4.38331e-07 Final line search alpha, max atom move = 1 4.38331e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.353 | 39.353 | 39.353 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2201 | 1.2201 | 1.2201 | 0.0 | 2.79 Output | 0.0032759 | 0.0032759 | 0.0032759 | 0.0 | 0.01 Modify | 0.051199 | 0.051199 | 0.051199 | 0.0 | 0.12 Other | | 3.086 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21630394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21630394 -0.0065684759 -0.0065684759 0.0024764447 -0.0057641449 0.0050776805 0.0081157987 -0.0065684759 0 21630400 -0.0065684796 -0.0065684796 0.0010376538 -0.004540289 0.0030610725 0.0045921779 -0.0065684796 0 21630500 -0.0065684855 -0.0065684855 -1.6069524e-09 -7.7591547e-06 8.0684293e-06 -3.1409544e-07 -0.0065684855 0 21630600 -0.0065684885 -0.0065684885 2.3391459e-09 3.4654035e-06 -1.8097585e-06 -1.6486276e-06 -0.0065684885 0 21630700 -0.0065684914 -0.0065684914 8.8874184e-09 3.3959709e-06 -1.784637e-06 -1.5846716e-06 -0.0065684914 0 21630800 -0.0065684941 -0.0065684941 1.4761426e-08 3.2994476e-06 -1.7310188e-06 -1.5241446e-06 -0.0065684941 0 21630900 -0.0065684967 -0.0065684967 2.0009801e-08 3.2058227e-06 -1.6791892e-06 -1.4666041e-06 -0.0065684967 0 21631000 -0.0065684991 -0.0065684991 2.4680726e-08 3.1150827e-06 -1.6291609e-06 -1.4118796e-06 -0.0065684991 0 21631100 -0.0065685015 -0.0065685015 2.881895e-08 3.0271328e-06 -1.5808621e-06 -1.3598139e-06 -0.0065685015 0 21631200 -0.0065685038 -0.0065685038 3.2466055e-08 2.9418813e-06 -1.534224e-06 -1.3102591e-06 -0.0065685038 0 21631300 -0.006568506 -0.006568506 3.5660645e-08 2.8592392e-06 -1.4891809e-06 -1.2630764e-06 -0.006568506 0 21631400 -0.006568508 -0.006568508 3.8438571e-08 2.7791212e-06 -1.4456702e-06 -1.2181353e-06 -0.006568508 0 21631500 -0.00656851 -0.00656851 4.0833126e-08 2.7014445e-06 -1.403632e-06 -1.1753131e-06 -0.00656851 0 21631600 -0.0065685119 -0.0065685119 4.2875203e-08 2.6261294e-06 -1.3630092e-06 -1.1344945e-06 -0.0065685119 0 21631700 -0.0065685138 -0.0065685138 4.4593473e-08 2.5530987e-06 -1.3237472e-06 -1.0955711e-06 -0.0065685138 0 21631800 -0.0065685155 -0.0065685155 4.6014537e-08 2.4822781e-06 -1.2857936e-06 -1.0584409e-06 -0.0065685155 0 21631900 -0.0065685172 -0.0065685172 4.7163106e-08 2.4135958e-06 -1.2490987e-06 -1.0230078e-06 -0.0065685172 0 21632000 -0.0065685189 -0.0065685189 4.8062045e-08 2.3469823e-06 -1.2136146e-06 -9.891816e-07 -0.0065685189 0 21632100 -0.0065685204 -0.0065685204 4.8732597e-08 2.2823706e-06 -1.1792956e-06 -9.5687719e-07 -0.0065685204 0 21632200 -0.0065685219 -0.0065685219 4.9194441e-08 2.2196961e-06 -1.1460982e-06 -9.2601457e-07 -0.0065685219 0 21632300 -0.0065685234 -0.0065685234 4.9465813e-08 2.158896e-06 -1.1139803e-06 -8.965183e-07 -0.0065685234 0 21632400 -0.0065685248 -0.0065685248 4.9563611e-08 2.0999101e-06 -1.0829019e-06 -8.683174e-07 -0.0065685248 0 21632500 -0.0065685261 -0.0065685261 4.9503492e-08 2.04268e-06 -1.0528247e-06 -8.4134488e-07 -0.0065685261 0 21632600 -0.0065685275 -0.0065685275 4.929994e-08 1.9871494e-06 -1.0237118e-06 -8.1553771e-07 -0.0065685275 0 21632700 -0.0065685287 -0.0065685287 4.8966388e-08 1.9332637e-06 -9.9552814e-07 -7.9083637e-07 -0.0065685287 0 21632800 -0.0065685299 -0.0065685299 4.8515228e-08 1.8809703e-06 -9.6823983e-07 -7.6718479e-07 -0.0065685299 0 21632900 -0.0065685311 -0.0065685311 4.7957943e-08 1.8302184e-06 -9.418145e-07 -7.4453007e-07 -0.0065685311 0 21633000 -0.0065685323 -0.0065685323 4.7305153e-08 1.7809588e-06 -9.1622111e-07 -7.2282228e-07 -0.0065685323 0 21633100 -0.0065685334 -0.0065685334 4.6566658e-08 1.7331442e-06 -8.9142986e-07 -7.0201432e-07 -0.0065685334 0 21633200 -0.0065685345 -0.0065685345 4.5751521e-08 1.6867284e-06 -8.674122e-07 -6.8206167e-07 -0.0065685345 0 21633300 -0.0065685355 -0.0065685355 4.4868112e-08 1.6416673e-06 -8.4414064e-07 -6.6292235e-07 -0.0065685355 0 21633400 -0.0065685365 -0.0065685365 4.3924114e-08 1.5979179e-06 -8.2158892e-07 -6.4455668e-07 -0.0065685365 0 21633500 -0.0065685375 -0.0065685375 4.2926683e-08 1.5554389e-06 -7.997317e-07 -6.2692714e-07 -0.0065685375 0 21633600 -0.0065685385 -0.0065685385 4.1882352e-08 1.5141901e-06 -7.7854472e-07 -6.0999833e-07 -0.0065685385 0 21633700 -0.0065685394 -0.0065685394 4.0797167e-08 1.4741329e-06 -7.5800465e-07 -5.9373671e-07 -0.0065685394 0 21633800 -0.0065685404 -0.0065685404 3.9676689e-08 1.4352297e-06 -7.3808907e-07 -5.781106e-07 -0.0065685404 0 21633900 -0.0065685412 -0.0065685412 3.8526013e-08 1.3974445e-06 -7.1877645e-07 -5.6309005e-07 -0.0065685412 0 21634000 -0.0065685421 -0.0065685421 3.7349851e-08 1.3607423e-06 -7.0004608e-07 -5.4864666e-07 -0.0065685421 0 21634100 -0.006568543 -0.006568543 3.6152509e-08 1.3250892e-06 -6.8187805e-07 -5.3475359e-07 -0.006568543 0 21634200 -0.0065685438 -0.0065685438 3.4937914e-08 1.2904524e-06 -6.6425325e-07 -5.2138545e-07 -0.0065685438 0 21634300 -0.0065685446 -0.0065685446 3.3709732e-08 1.2568005e-06 -6.4715322e-07 -5.0851812e-07 -0.0065685446 0 21634400 -0.0065685454 -0.0065685454 3.2471246e-08 1.2241028e-06 -6.3056027e-07 -4.961288e-07 -0.0065685454 0 21634500 -0.0065685462 -0.0065685462 3.1225498e-08 1.1923297e-06 -6.1445735e-07 -4.8419587e-07 -0.0065685462 0 21634600 -0.0065685469 -0.0065685469 2.9975242e-08 1.1614526e-06 -5.9882806e-07 -4.7269884e-07 -0.0065685469 0 21634700 -0.0065685477 -0.0065685477 2.8723004e-08 1.1314439e-06 -5.8365662e-07 -4.6161826e-07 -0.0065685477 0 21634800 -0.0065685484 -0.0065685484 2.7471073e-08 1.1022767e-06 -5.6892782e-07 -4.509357e-07 -0.0065685484 0 21634900 -0.0065685491 -0.0065685491 2.6221541e-08 1.0739253e-06 -5.5462702e-07 -4.4063367e-07 -0.0065685491 0 21635000 -0.0065685498 -0.0065685498 2.4976285e-08 1.0463645e-06 -5.4074012e-07 -4.3069556e-07 -0.0065685498 0 21635100 -0.0065685505 -0.0065685505 2.373702e-08 1.0195702e-06 -5.2725355e-07 -4.211056e-07 -0.0065685505 0 21635200 -0.0065685512 -0.0065685512 2.250529e-08 9.9351889e-07 -5.1415421e-07 -4.1184881e-07 -0.0065685512 0 21635300 -0.0065685518 -0.0065685518 2.1282478e-08 9.6818791e-07 -5.0142952e-07 -4.0291096e-07 -0.0065685518 0 21635400 -0.0065685525 -0.0065685525 2.0069839e-08 9.4355533e-07 -4.8906729e-07 -3.9427853e-07 -0.0065685525 0 21635500 -0.0065685531 -0.0065685531 1.8868477e-08 9.1959993e-07 -4.7705584e-07 -3.8593866e-07 -0.0065685531 0 21635600 -0.0065685537 -0.0065685537 1.7679387e-08 8.9630116e-07 -4.6538386e-07 -3.7787914e-07 -0.0065685537 0 21635700 -0.0065685544 -0.0065685544 1.6503453e-08 8.7363915e-07 -4.5404048e-07 -3.7008832e-07 -0.0065685544 0 21635800 -0.006568555 -0.006568555 1.5341456e-08 8.5159468e-07 -4.4301517e-07 -3.6255514e-07 -0.006568555 0 21635900 -0.0065685556 -0.0065685556 1.419408e-08 8.3014913e-07 -4.3229782e-07 -3.5526906e-07 -0.0065685556 0 21636000 -0.0065685562 -0.0065685562 1.3061912e-08 8.0928448e-07 -4.2187868e-07 -3.4822006e-07 -0.0065685562 0 21636100 -0.0065685568 -0.0065685568 1.1945479e-08 7.8898329e-07 -4.1174828e-07 -3.4139857e-07 -0.0065685568 0 21636200 -0.0065685573 -0.0065685573 1.0845214e-08 7.6922869e-07 -4.0189756e-07 -3.3479549e-07 -0.0065685573 0 21636300 -0.0065685579 -0.0065685579 9.7614896e-09 7.5000434e-07 -3.9231772e-07 -3.2840215e-07 -0.0065685579 0 21636400 -0.0065685585 -0.0065685585 8.6946228e-09 7.3129443e-07 -3.830003e-07 -3.2221027e-07 -0.0065685585 0 21636500 -0.006568559 -0.006568559 7.6448571e-09 7.1308364e-07 -3.7393711e-07 -3.1621196e-07 -0.006568559 0 21636600 -0.0065685596 -0.0065685596 6.6123975e-09 6.9535715e-07 -3.6512026e-07 -3.103997e-07 -0.0065685596 0 21636700 -0.0065685601 -0.0065685601 5.5974009e-09 6.7810061e-07 -3.5654211e-07 -3.047663e-07 -0.0065685601 0 21636800 -0.0065685606 -0.0065685606 4.5999685e-09 6.6130013e-07 -3.4819531e-07 -2.9930491e-07 -0.0065685606 0 21636900 -0.0065685612 -0.0065685612 3.6201776e-09 6.4494224e-07 -3.4007275e-07 -2.9400896e-07 -0.0065685612 0 21637000 -0.0065685617 -0.0065685617 2.6580538e-09 6.2901393e-07 -3.3216754e-07 -2.8887223e-07 -0.0065685617 0 21637100 -0.0065685622 -0.0065685622 1.713595e-09 6.1350256e-07 -3.2447305e-07 -2.8388872e-07 -0.0065685622 0 21637200 -0.0065685627 -0.0065685627 7.8677235e-10 5.9839592e-07 -3.1698287e-07 -2.7905274e-07 -0.0065685627 0 21637300 -0.0065685632 -0.0065685632 -1.2246545e-10 5.8368219e-07 -3.0969079e-07 -2.7435879e-07 -0.0065685632 0 21637400 -0.0065685637 -0.0065685637 -1.0142075e-09 5.693499e-07 -3.0259082e-07 -2.698017e-07 -0.0065685637 0 21637500 -0.0065685642 -0.0065685642 -1.8885673e-09 5.5538792e-07 -2.9567718e-07 -2.6537643e-07 -0.0065685642 0 21637600 -0.0065685647 -0.0065685647 -2.745668e-09 5.4178552e-07 -2.8894428e-07 -2.6107825e-07 -0.0065685647 0 21637700 -0.0065685652 -0.0065685652 -3.5856387e-09 5.2853228e-07 -2.8238666e-07 -2.5690254e-07 -0.0065685652 0 21637800 -0.0065685656 -0.0065685656 -4.4086561e-09 5.156181e-07 -2.7599914e-07 -2.5284492e-07 -0.0065685656 0 21637900 -0.0065685661 -0.0065685661 -5.2148879e-09 5.030332e-07 -2.6977664e-07 -2.4890123e-07 -0.0065685661 0 21638000 -0.0065685666 -0.0065685666 -6.0045219e-09 4.9076812e-07 -2.6371426e-07 -2.4506742e-07 -0.0065685666 0 21638100 -0.0065685671 -0.0065685671 -6.7777474e-09 4.7881367e-07 -2.5780726e-07 -2.4133965e-07 -0.0065685671 0 21638200 -0.0065685675 -0.0065685675 -7.5347865e-09 4.6716095e-07 -2.5205109e-07 -2.3771422e-07 -0.0065685675 0 21638300 -0.006568568 -0.006568568 -8.2758518e-09 4.5580135e-07 -2.4644129e-07 -2.3418762e-07 -0.006568568 0 21638400 -0.0065685684 -0.0065685684 -9.0011627e-09 4.4472651e-07 -2.4097359e-07 -2.3075641e-07 -0.0065685684 0 21638500 -0.0065685689 -0.0065685689 -9.7109461e-09 4.3392834e-07 -2.3564382e-07 -2.2741735e-07 -0.0065685689 0 21638600 -0.0065685693 -0.0065685693 -1.040545e-08 4.2339898e-07 -2.30448e-07 -2.2416733e-07 -0.0065685693 0 21638700 -0.0065685698 -0.0065685698 -1.1084897e-08 4.1313085e-07 -2.2538221e-07 -2.2100333e-07 -0.0065685698 0 21638800 -0.0065685702 -0.0065685702 -1.174956e-08 4.0311654e-07 -2.2044273e-07 -2.1792249e-07 -0.0065685702 0 21638900 -0.0065685707 -0.0065685707 -1.2399651e-08 3.9334894e-07 -2.1562588e-07 -2.1492202e-07 -0.0065685707 0 21639000 -0.0065685711 -0.0065685711 -1.3035427e-08 3.8382113e-07 -2.1092815e-07 -2.1199926e-07 -0.0065685711 0 21639100 -0.0065685715 -0.0065685715 -1.3657161e-08 3.7452635e-07 -2.0634614e-07 -2.0915169e-07 -0.0065685715 0 21639200 -0.006568572 -0.006568572 -1.4265081e-08 3.6545812e-07 -2.0187654e-07 -2.0637682e-07 -0.006568572 0 21639300 -0.0065685724 -0.0065685724 -1.485944e-08 3.5661013e-07 -1.9751614e-07 -2.0367231e-07 -0.0065685724 0 21639400 -0.0065685728 -0.0065685728 -1.5440499e-08 3.4797624e-07 -1.9326185e-07 -2.0103589e-07 -0.0065685728 0 21639500 -0.0065685732 -0.0065685732 -1.6008503e-08 3.3955054e-07 -1.8911068e-07 -1.9846537e-07 -0.0065685732 0 21639600 -0.0065685737 -0.0065685737 -1.6563698e-08 3.3132724e-07 -1.850597e-07 -1.9595864e-07 -0.0065685737 0 21639700 -0.0065685741 -0.0065685741 -1.7106344e-08 3.2330078e-07 -1.811061e-07 -1.9351371e-07 -0.0065685741 0 21639800 -0.0065685745 -0.0065685745 -1.7636679e-08 3.1546575e-07 -1.7724717e-07 -1.9112861e-07 -0.0065685745 0 21639900 -0.0065685749 -0.0065685749 -1.8154941e-08 3.0781689e-07 -1.7348024e-07 -1.8880147e-07 -0.0065685749 0 21640000 -0.0065685753 -0.0065685753 -1.8661381e-08 3.0034911e-07 -1.6980276e-07 -1.8653049e-07 -0.0065685753 0 21640100 -0.0065685757 -0.0065685757 -1.9156251e-08 2.9305746e-07 -1.6621226e-07 -1.8431394e-07 -0.0065685757 0 21640200 -0.0065685761 -0.0065685761 -1.9639773e-08 2.8593715e-07 -1.6270633e-07 -1.8215014e-07 -0.0065685761 0 21640300 -0.0065685765 -0.0065685765 -2.0112184e-08 2.7898354e-07 -1.5928261e-07 -1.8003749e-07 -0.0065685765 0 21640394 -0.0065685769 -0.0065685769 -2.0546326e-08 2.7259511e-07 -1.5613727e-07 -1.7809682e-07 -0.0065685769 0 Loop time of 43.793 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656847588871 -0.00656857689848 -0.00656857690247 Force two-norm initial, final = 3.00413e-05 1.99764e-06 Force max component initial, final = 2.14165e-05 3.59546e-07 Final line search alpha, max atom move = 1 3.59546e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1785 | 1.1785 | 1.1785 | 0.0 | 2.69 Output | 0.044076 | 0.044076 | 0.044076 | 0.0 | 0.10 Modify | 0.03091 | 0.03091 | 0.03091 | 0.0 | 0.07 Other | | 3.155 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21640394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21640394 -0.0065663538 -0.0065663538 0.0029870923 -0.0044836611 0.0042269201 0.009218018 -0.0065663538 0 21640400 -0.0065663574 -0.0065663574 0.0012529688 -0.0037552617 0.0023378728 0.0051762951 -0.0065663574 0 21640500 -0.0065663635 -0.0065663635 1.0653385e-07 -3.8460174e-06 4.8632193e-06 -6.9760036e-07 -0.0065663635 0 21640600 -0.006566367 -0.006566367 1.1202479e-07 5.2027495e-06 -2.7190194e-06 -2.1476557e-06 -0.006566367 0 21640700 -0.0065663704 -0.0065663704 1.1765254e-07 5.0804706e-06 -2.6621469e-06 -2.0653662e-06 -0.0065663704 0 21640800 -0.0065663736 -0.0065663736 1.2253415e-07 4.9388202e-06 -2.5838682e-06 -1.9873495e-06 -0.0065663736 0 21640900 -0.0065663766 -0.0065663766 1.2673574e-07 4.8015969e-06 -2.5082672e-06 -1.9131225e-06 -0.0065663766 0 21641000 -0.0065663795 -0.0065663795 1.3031338e-07 4.6687134e-06 -2.4353034e-06 -1.8424699e-06 -0.0065663795 0 21641100 -0.0065663823 -0.0065663823 1.3331902e-07 4.5400201e-06 -2.3648707e-06 -1.7751924e-06 -0.0065663823 0 21641200 -0.0065663849 -0.0065663849 1.3580074e-07 4.415373e-06 -2.2968677e-06 -1.7111031e-06 -0.0065663849 0 21641300 -0.0065663875 -0.0065663875 1.3780305e-07 4.2946332e-06 -2.2311979e-06 -1.6500262e-06 -0.0065663875 0 21641400 -0.0065663899 -0.0065663899 1.3936715e-07 4.177667e-06 -2.1677687e-06 -1.5917969e-06 -0.0065663899 0 21641500 -0.0065663922 -0.0065663922 1.4053115e-07 4.0643456e-06 -2.1064922e-06 -1.53626e-06 -0.0065663922 0 21641600 -0.0065663944 -0.0065663944 1.413303e-07 3.9545449e-06 -2.0472841e-06 -1.4832699e-06 -0.0065663944 0 21641700 -0.0065663965 -0.0065663965 1.4179722e-07 3.8481453e-06 -1.9900641e-06 -1.4326895e-06 -0.0065663965 0 21641800 -0.0065663986 -0.0065663986 1.4196205e-07 3.7450317e-06 -1.9347554e-06 -1.3843901e-06 -0.0065663986 0 21641900 -0.0065664005 -0.0065664005 1.4185266e-07 3.645093e-06 -1.8812845e-06 -1.3382505e-06 -0.0065664005 0 21642000 -0.0065664024 -0.0065664024 1.4149476e-07 3.5482222e-06 -1.8295813e-06 -1.2941566e-06 -0.0065664024 0 21642100 -0.0065664042 -0.0065664042 1.4091216e-07 3.4543162e-06 -1.7795785e-06 -1.2520013e-06 -0.0065664042 0 21642200 -0.0065664059 -0.0065664059 1.4012677e-07 3.3632756e-06 -1.7312119e-06 -1.2116834e-06 -0.0065664059 0 21642300 -0.0065664076 -0.0065664076 1.3915888e-07 3.2750046e-06 -1.6844201e-06 -1.1731079e-06 -0.0065664076 0 21642400 -0.0065664092 -0.0065664092 1.3802714e-07 3.1894107e-06 -1.6391442e-06 -1.1361851e-06 -0.0065664092 0 21642500 -0.0065664107 -0.0065664107 1.367488e-07 3.1064048e-06 -1.5953278e-06 -1.1008306e-06 -0.0065664107 0 21642600 -0.0065664122 -0.0065664122 1.3533971e-07 3.025901e-06 -1.5529171e-06 -1.0669648e-06 -0.0065664122 0 21642700 -0.0065664136 -0.0065664136 1.338145e-07 2.9478164e-06 -1.5118602e-06 -1.0345127e-06 -0.0065664136 0 21642800 -0.006566415 -0.006566415 1.3218664e-07 2.872071e-06 -1.4721076e-06 -1.0034035e-06 -0.006566415 0 21642900 -0.0065664163 -0.0065664163 1.3046848e-07 2.7985878e-06 -1.4336119e-06 -9.7357048e-07 -0.0065664163 0 21643000 -0.0065664176 -0.0065664176 1.2867143e-07 2.7272923e-06 -1.3963274e-06 -9.4495061e-07 -0.0065664176 0 21643100 -0.0065664188 -0.0065664188 1.2680593e-07 2.6581128e-06 -1.3602106e-06 -9.1748443e-07 -0.0065664188 0 21643200 -0.00656642 -0.00656642 1.2488158e-07 2.5909801e-06 -1.3252196e-06 -8.9111578e-07 -0.00656642 0 21643300 -0.0065664212 -0.0065664212 1.229072e-07 2.5258273e-06 -1.2913141e-06 -8.657916e-07 -0.0065664212 0 21643400 -0.0065664223 -0.0065664223 1.2089084e-07 2.4625899e-06 -1.2584555e-06 -8.414618e-07 -0.0065664223 0 21643500 -0.0065664234 -0.0065664234 1.1883988e-07 2.4012056e-06 -1.226607e-06 -8.18079e-07 -0.0065664234 0 21643600 -0.0065664245 -0.0065664245 1.1676109e-07 2.3416145e-06 -1.1957328e-06 -7.9559839e-07 -0.0065664245 0 21643700 -0.0065664255 -0.0065664255 1.1466065e-07 2.2837585e-06 -1.165799e-06 -7.7397762e-07 -0.0065664255 0 21643800 -0.0065664265 -0.0065664265 1.1254416e-07 2.2275817e-06 -1.1367726e-06 -7.5317663e-07 -0.0065664265 0 21643900 -0.0065664274 -0.0065664274 1.104168e-07 2.17303e-06 -1.1086221e-06 -7.3315745e-07 -0.0065664274 0 21644000 -0.0065664284 -0.0065664284 1.0828319e-07 2.1200512e-06 -1.0813174e-06 -7.1388422e-07 -0.0065664284 0 21644100 -0.0065664293 -0.0065664293 1.0614761e-07 2.068595e-06 -1.0548293e-06 -6.9532288e-07 -0.0065664293 0 21644200 -0.0065664302 -0.0065664302 1.0401388e-07 2.0186126e-06 -1.0291297e-06 -6.7744127e-07 -0.0065664302 0 21644300 -0.006566431 -0.006566431 1.018855e-07 1.9700572e-06 -1.0041919e-06 -6.6020884e-07 -0.006566431 0 21644400 -0.0065664319 -0.0065664319 9.9765604e-08 1.9228834e-06 -9.7998991e-07 -6.4359665e-07 -0.0065664319 0 21644500 -0.0065664327 -0.0065664327 9.7657042e-08 1.8770472e-06 -9.5649885e-07 -6.2757725e-07 -0.0065664327 0 21644600 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-0.0065664536 -0.0065664536 3.7413099e-08 8.2852789e-07 -4.2528335e-07 -2.9100525e-07 -0.0065664536 0 21648300 -0.006566454 -0.006566454 3.6301153e-08 8.1196263e-07 -4.1697534e-07 -2.8608383e-07 -0.006566454 0 21648400 -0.0065664544 -0.0065664544 3.5212666e-08 7.9580224e-07 -4.088725e-07 -2.8129174e-07 -0.0065664544 0 21648500 -0.0065664548 -0.0065664548 3.4147191e-08 7.8003513e-07 -4.0096883e-07 -2.7662472e-07 -0.0065664548 0 21648600 -0.0065664552 -0.0065664552 3.3104304e-08 7.6465008e-07 -3.9325854e-07 -2.7207863e-07 -0.0065664552 0 21648700 -0.0065664556 -0.0065664556 3.2083563e-08 7.4963624e-07 -3.8573603e-07 -2.6764952e-07 -0.0065664556 0 21648800 -0.006566456 -0.006566456 3.1084541e-08 7.3498308e-07 -3.7839587e-07 -2.6333359e-07 -0.006566456 0 21648900 -0.0065664563 -0.0065664563 3.0106799e-08 7.206804e-07 -3.7123282e-07 -2.5912718e-07 -0.0065664563 0 21649000 -0.0065664567 -0.0065664567 2.9149918e-08 7.0671832e-07 -3.6424178e-07 -2.5502679e-07 -0.0065664567 0 21649100 -0.0065664571 -0.0065664571 2.8213463e-08 6.9308727e-07 -3.5741786e-07 -2.5102902e-07 -0.0065664571 0 21649200 -0.0065664575 -0.0065664575 2.7297023e-08 6.7977799e-07 -3.5075628e-07 -2.4713064e-07 -0.0065664575 0 21649300 -0.0065664578 -0.0065664578 2.6400173e-08 6.6678147e-07 -3.4425244e-07 -2.4332851e-07 -0.0065664578 0 21649400 -0.0065664582 -0.0065664582 2.5522511e-08 6.54089e-07 -3.3790186e-07 -2.3961961e-07 -0.0065664582 0 21649500 -0.0065664586 -0.0065664586 2.466361e-08 6.4169215e-07 -3.3170025e-07 -2.3600107e-07 -0.0065664586 0 21649600 -0.0065664589 -0.0065664589 2.3823093e-08 6.2958273e-07 -3.2564339e-07 -2.3247006e-07 -0.0065664589 0 21649700 -0.0065664593 -0.0065664593 2.3000551e-08 6.1775281e-07 -3.1972726e-07 -2.290239e-07 -0.0065664593 0 21649800 -0.0065664596 -0.0065664596 2.2195579e-08 6.0619468e-07 -3.1394792e-07 -2.2566002e-07 -0.0065664596 0 21649900 -0.00656646 -0.00656646 2.1407809e-08 5.9490091e-07 -3.0830156e-07 -2.2237592e-07 -0.00656646 0 21650000 -0.0065664603 -0.0065664603 2.0636868e-08 5.8386426e-07 -3.027845e-07 -2.1916916e-07 -0.0065664603 0 21650100 -0.0065664606 -0.0065664606 1.9882368e-08 5.7307773e-07 -2.9739317e-07 -2.1603745e-07 -0.0065664606 0 21650200 -0.006566461 -0.006566461 1.9143948e-08 5.6253451e-07 -2.9212412e-07 -2.1297854e-07 -0.006566461 0 21650300 -0.0065664613 -0.0065664613 1.8421247e-08 5.5222801e-07 -2.8697398e-07 -2.0999028e-07 -0.0065664613 0 21650394 -0.0065664616 -0.0065664616 1.7755928e-08 5.4275004e-07 -2.8223838e-07 -2.0724387e-07 -0.0065664616 0 Loop time of 43.6007 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656635382608 -0.00656646160579 -0.00656646160906 Force two-norm initial, final = 2.99219e-05 1.81005e-06 Force max component initial, final = 2.43287e-05 2.95304e-07 Final line search alpha, max atom move = 1 2.95304e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85854 | 0.85854 | 0.85854 | 0.0 | 1.97 Output | 0.039913 | 0.039913 | 0.039913 | 0.0 | 0.09 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.25 Other | | 3.076 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21650394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21650394 -0.0065646533 -0.0065646533 0.0024263863 -0.0040897492 0.0034319088 0.0079369993 -0.0065646533 0 21650400 -0.006564656 -0.006564656 0.0010183477 -0.003342285 0.001913989 0.0044833391 -0.006564656 0 21650500 -0.006564661 -0.006564661 2.3137046e-07 -1.8829282e-06 3.5219298e-06 -9.4489018e-07 -0.006564661 0 21650600 -0.0065646641 -0.0065646641 2.3417301e-07 5.8461358e-06 -2.9943973e-06 -2.1492195e-06 -0.0065646641 0 21650700 -0.0065646671 -0.0065646671 2.353774e-07 5.7043372e-06 -2.9280698e-06 -2.0701353e-06 -0.0065646671 0 21650800 -0.0065646699 -0.0065646699 2.3604744e-07 5.5470981e-06 -2.8437533e-06 -1.9952025e-06 -0.0065646699 0 21650900 -0.0065646726 -0.0065646726 2.3624249e-07 5.394841e-06 -2.7623072e-06 -1.9238063e-06 -0.0065646726 0 21651000 -0.0065646752 -0.0065646752 2.3600762e-07 5.2474476e-06 -2.6836762e-06 -1.8557485e-06 -0.0065646752 0 21651100 -0.0065646776 -0.0065646776 2.3538441e-07 5.1047477e-06 -2.6077484e-06 -1.7908461e-06 -0.0065646776 0 21651200 -0.00656468 -0.00656468 2.3441112e-07 4.9665775e-06 -2.5344168e-06 -1.7289273e-06 -0.00656468 0 21651300 -0.0065646822 -0.0065646822 2.3312305e-07 4.8327791e-06 -2.4635795e-06 -1.6698304e-06 -0.0065646822 0 21651400 -0.0065646843 -0.0065646843 2.3155267e-07 4.7032006e-06 -2.3951389e-06 -1.6134037e-06 -0.0065646843 0 21651500 -0.0065646864 -0.0065646864 2.2972989e-07 4.5776959e-06 -2.3290018e-06 -1.5595044e-06 -0.0065646864 0 21651600 -0.0065646884 -0.0065646884 2.2768221e-07 4.4561243e-06 -2.2650792e-06 -1.5079985e-06 -0.0065646884 0 21651700 -0.0065646902 -0.0065646902 2.2543493e-07 4.3383503e-06 -2.203286e-06 -1.4587595e-06 -0.0065646902 0 21651800 -0.006564692 -0.006564692 2.2301126e-07 4.2242434e-06 -2.1435408e-06 -1.4116688e-06 -0.006564692 0 21651900 -0.0065646938 -0.0065646938 2.2043257e-07 4.113678e-06 -2.0857658e-06 -1.3666145e-06 -0.0065646938 0 21652000 -0.0065646955 -0.0065646955 2.1771842e-07 4.0065331e-06 -2.0298863e-06 -1.3234915e-06 -0.0065646955 0 21652100 -0.0065646971 -0.0065646971 2.1488677e-07 3.9026921e-06 -1.9758312e-06 -1.2822006e-06 -0.0065646971 0 21652200 -0.0065646986 -0.0065646986 2.1195408e-07 3.8020428e-06 -1.9235322e-06 -1.2426483e-06 -0.0065646986 0 21652300 -0.0065647001 -0.0065647001 2.0893539e-07 3.7044768e-06 -1.8729239e-06 -1.2047468e-06 -0.0065647001 0 21652400 -0.0065647015 -0.0065647015 2.058445e-07 3.6098901e-06 -1.8239436e-06 -1.168413e-06 -0.0065647015 0 21652500 -0.0065647029 -0.0065647029 2.0269399e-07 3.5181821e-06 -1.7765314e-06 -1.1335687e-06 -0.0065647029 0 21652600 -0.0065647042 -0.0065647042 1.9949535e-07 3.429256e-06 -1.7306298e-06 -1.1001402e-06 -0.0065647042 0 21652700 -0.0065647055 -0.0065647055 1.9625906e-07 3.3430185e-06 -1.6861836e-06 -1.0680577e-06 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-0.0065647476 -0.0065647476 4.2743627e-08 7.3317089e-07 -3.6948727e-07 -2.3545274e-07 -0.0065647476 0 21660100 -0.0065647479 -0.0065647479 4.1848271e-08 7.2113668e-07 -3.6351816e-07 -2.3207371e-07 -0.0065647479 0 21660200 -0.0065647482 -0.0065647482 4.0972187e-08 7.0936826e-07 -3.5768138e-07 -2.2877032e-07 -0.0065647482 0 21660300 -0.0065647485 -0.0065647485 4.0114915e-08 6.9785843e-07 -3.5197329e-07 -2.2554039e-07 -0.0065647485 0 21660394 -0.0065647487 -0.0065647487 3.9325827e-08 6.8726874e-07 -3.4672191e-07 -2.2256934e-07 -0.0065647487 0 Loop time of 43.8913 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656465326678 -0.00656474872644 -0.0065647487293 Force two-norm initial, final = 2.59211e-05 1.69114e-06 Force max component initial, final = 2.09516e-05 2.78296e-07 Final line search alpha, max atom move = 1 2.78296e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.099 | 39.099 | 39.099 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0067 | 1.0067 | 1.0067 | 0.0 | 2.29 Output | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.05 Modify | 0.14531 | 0.14531 | 0.14531 | 0.0 | 0.33 Other | | 3.617 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21660394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21660394 -0.0065630889 -0.0065630889 0.0022770404 -0.0028495252 0.0026760496 0.0070045969 -0.0065630889 0 21660400 -0.0065630908 -0.0065630908 0.00095656761 -0.0024560661 0.0013976218 0.0039281472 -0.0065630908 0 21660500 -0.0065630944 -0.0065630944 3.1097277e-07 -8.2390792e-08 1.8281119e-06 -8.128028e-07 -0.0065630944 0 21660600 -0.0065630967 -0.0065630967 3.0990638e-07 5.5798929e-06 -2.7927038e-06 -1.85747e-06 -0.0065630967 0 21660700 -0.0065630989 -0.0065630989 3.0686548e-07 5.4436765e-06 -2.7293622e-06 -1.7937179e-06 -0.0065630989 0 21660800 -0.0065631011 -0.0065631011 3.0357299e-07 5.2972775e-06 -2.6534299e-06 -1.7331287e-06 -0.0065631011 0 21660900 -0.0065631031 -0.0065631031 3.0007021e-07 5.1554995e-06 -2.5800304e-06 -1.6752584e-06 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-0.0065631644 -0.0065631644 5.3783227e-08 7.7887717e-07 -3.8433787e-07 -2.3318963e-07 -0.0065631644 0 21670100 -0.0065631647 -0.0065631647 5.2865805e-08 7.6725309e-07 -3.7864929e-07 -2.3000638e-07 -0.0065631647 0 21670200 -0.0065631649 -0.0065631649 5.1968076e-08 7.5587849e-07 -3.7308306e-07 -2.2689121e-07 -0.0065631649 0 21670300 -0.0065631652 -0.0065631652 5.1089536e-08 7.4474666e-07 -3.6763587e-07 -2.2384219e-07 -0.0065631652 0 21670394 -0.0065631654 -0.0065631654 5.0280776e-08 7.344983e-07 -3.6262117e-07 -2.210348e-07 -0.0065631654 0 Loop time of 43.9306 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656308887153 -0.0065631654185 -0.00656316542103 Force two-norm initial, final = 2.17758e-05 1.59038e-06 Force max component initial, final = 1.84931e-05 3.03095e-07 Final line search alpha, max atom move = 1 3.03095e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97466 | 0.97466 | 0.97466 | 0.0 | 2.22 Output | 0.0032613 | 0.0032613 | 0.0032613 | 0.0 | 0.01 Modify | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.26 Other | | 3.438 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21670394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21670394 -0.0065620055 -0.0065620055 0.0016057131 -0.0019122081 0.0017963954 0.0049329521 -0.0065620055 0 21670400 -0.0065620064 -0.0065620064 0.00067508297 -0.0016624193 0.00092180365 0.0027658645 -0.0065620064 0 21670500 -0.0065620084 -0.0065620084 3.1134555e-07 5.763947e-07 9.2684656e-07 -5.6920462e-07 -0.0065620084 0 21670600 -0.0065620098 -0.0065620098 3.0776375e-07 4.3619891e-06 -2.1347937e-06 -1.3039042e-06 -0.0065620098 0 21670700 -0.0065620111 -0.0065620111 3.0233665e-07 4.2581973e-06 -2.0878141e-06 -1.2633732e-06 -0.0065620111 0 21670800 -0.0065620123 -0.0065620123 2.9689993e-07 4.1479405e-06 -2.0325036e-06 -1.2247372e-06 -0.0065620123 0 21670900 -0.0065620135 -0.0065620135 2.9147422e-07 4.0410979e-06 -1.9789699e-06 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-4.7931787e-07 -0.0065620387 0 21674600 -0.0065620391 -0.0065620391 1.3652158e-07 1.7069179e-06 -8.2782429e-07 -4.6952891e-07 -0.0065620391 0 21674700 -0.0065620395 -0.0065620395 1.3375814e-07 1.6723007e-06 -8.1099221e-07 -4.6003406e-07 -0.0065620395 0 21674800 -0.00656204 -0.00656204 1.3105934e-07 1.6386228e-06 -7.9462255e-07 -4.5082225e-07 -0.00656204 0 21674900 -0.0065620404 -0.0065620404 1.2842387e-07 1.6058551e-06 -7.7870056e-07 -4.418829e-07 -0.0065620404 0 21675000 -0.0065620408 -0.0065620408 1.2585042e-07 1.5739692e-06 -7.6321198e-07 -4.3320592e-07 -0.0065620408 0 21675100 -0.0065620411 -0.0065620411 1.2333768e-07 1.5429377e-06 -7.4814308e-07 -4.2478164e-07 -0.0065620411 0 21675200 -0.0065620415 -0.0065620415 1.2088431e-07 1.5127344e-06 -7.3348059e-07 -4.1660086e-07 -0.0065620415 0 21675300 -0.0065620419 -0.0065620419 1.1848905e-07 1.4833335e-06 -7.1921169e-07 -4.0865469e-07 -0.0065620419 0 21675400 -0.0065620423 -0.0065620423 1.1615058e-07 1.4547105e-06 -7.0532407e-07 -4.009347e-07 -0.0065620423 0 21675500 -0.0065620426 -0.0065620426 1.1386764e-07 1.4268415e-06 -6.9180576e-07 -3.9343279e-07 -0.0065620426 0 21675600 -0.006562043 -0.006562043 1.1163896e-07 1.3997033e-06 -6.7864526e-07 -3.8614122e-07 -0.006562043 0 21675700 -0.0065620433 -0.0065620433 1.094633e-07 1.3732738e-06 -6.6583141e-07 -3.7905252e-07 -0.0065620433 0 21675800 -0.0065620437 -0.0065620437 1.0733939e-07 1.3475313e-06 -6.5335351e-07 -3.7215962e-07 -0.0065620437 0 21675900 -0.006562044 -0.006562044 1.0526605e-07 1.322455e-06 -6.4120118e-07 -3.6545565e-07 -0.006562044 0 21676000 -0.0065620444 -0.0065620444 1.0324206e-07 1.2980247e-06 -6.2936437e-07 -3.589341e-07 -0.0065620444 0 21676100 -0.0065620447 -0.0065620447 1.0126625e-07 1.2742209e-06 -6.1783342e-07 -3.5258868e-07 -0.0065620447 0 21676200 -0.006562045 -0.006562045 9.9337447e-08 1.2510247e-06 -6.0659897e-07 -3.4641338e-07 -0.006562045 0 21676300 -0.0065620453 -0.0065620453 9.7454511e-08 1.2284179e-06 -5.9565199e-07 -3.4040243e-07 -0.0065620453 0 21676400 -0.0065620457 -0.0065620457 9.5616322e-08 1.206383e-06 -5.8498373e-07 -3.3455026e-07 -0.0065620457 0 21676500 -0.006562046 -0.006562046 9.3821781e-08 1.1849027e-06 -5.7458576e-07 -3.2885157e-07 -0.006562046 0 21676600 -0.0065620463 -0.0065620463 9.2069789e-08 1.1639605e-06 -5.6444992e-07 -3.2330125e-07 -0.0065620463 0 21676700 -0.0065620466 -0.0065620466 9.0359314e-08 1.1435406e-06 -5.5456832e-07 -3.1789437e-07 -0.0065620466 0 21676800 -0.0065620469 -0.0065620469 8.8689296e-08 1.1236275e-06 -5.4493333e-07 -3.1262624e-07 -0.0065620469 0 21676900 -0.0065620472 -0.0065620472 8.7058729e-08 1.1042061e-06 -5.355376e-07 -3.074923e-07 -0.0065620472 0 21677000 -0.0065620475 -0.0065620475 8.546661e-08 1.085262e-06 -5.2637399e-07 -3.0248821e-07 -0.0065620475 0 21677100 -0.0065620477 -0.0065620477 8.3911968e-08 1.0667813e-06 -5.174356e-07 -2.9760977e-07 -0.0065620477 0 21677200 -0.006562048 -0.006562048 8.2393856e-08 1.0487503e-06 -5.0871578e-07 -2.9285294e-07 -0.006562048 0 21677300 -0.0065620483 -0.0065620483 8.0911329e-08 1.0311559e-06 -5.0020807e-07 -2.8821387e-07 -0.0065620483 0 21677400 -0.0065620486 -0.0065620486 7.9463493e-08 1.0139855e-06 -4.9190625e-07 -2.8368878e-07 -0.0065620486 0 21677500 -0.0065620489 -0.0065620489 7.8049445e-08 9.9722673e-07 -4.8380428e-07 -2.7927412e-07 -0.0065620489 0 21677600 -0.0065620491 -0.0065620491 7.6668316e-08 9.808677e-07 -4.7589633e-07 -2.7496643e-07 -0.0065620491 0 21677700 -0.0065620494 -0.0065620494 7.5319261e-08 9.648969e-07 -4.6817675e-07 -2.7076236e-07 -0.0065620494 0 21677800 -0.0065620497 -0.0065620497 7.4001456e-08 9.4930316e-07 -4.6064008e-07 -2.6665871e-07 -0.0065620497 0 21677900 -0.0065620499 -0.0065620499 7.271409e-08 9.340757e-07 -4.5328103e-07 -2.6265239e-07 -0.0065620499 0 21678000 -0.0065620502 -0.0065620502 7.1456374e-08 9.1920403e-07 -4.4609448e-07 -2.5874043e-07 -0.0065620502 0 21678100 -0.0065620504 -0.0065620504 7.0227536e-08 9.0467805e-07 -4.3907549e-07 -2.5491995e-07 -0.0065620504 0 21678200 -0.0065620507 -0.0065620507 6.902683e-08 8.9048794e-07 -4.3221927e-07 -2.5118819e-07 -0.0065620507 0 21678300 -0.0065620509 -0.0065620509 6.7853523e-08 8.7662422e-07 -4.2552117e-07 -2.4754248e-07 -0.0065620509 0 21678400 -0.0065620512 -0.0065620512 6.6706908e-08 8.6307766e-07 -4.1897669e-07 -2.4398025e-07 -0.0065620512 0 21678500 -0.0065620514 -0.0065620514 6.5586279e-08 8.4983935e-07 -4.125815e-07 -2.4049901e-07 -0.0065620514 0 21678600 -0.0065620517 -0.0065620517 6.4490966e-08 8.3690068e-07 -4.0633139e-07 -2.3709639e-07 -0.0065620517 0 21678700 -0.0065620519 -0.0065620519 6.3420317e-08 8.2425326e-07 -4.0022226e-07 -2.3377005e-07 -0.0065620519 0 21678800 -0.0065620521 -0.0065620521 6.2373676e-08 8.1188899e-07 -3.9425018e-07 -2.3051779e-07 -0.0065620521 0 21678900 -0.0065620524 -0.0065620524 6.1350423e-08 7.998e-07 -3.8841131e-07 -2.2733743e-07 -0.0065620524 0 21679000 -0.0065620526 -0.0065620526 6.0349952e-08 7.8797873e-07 -3.8270196e-07 -2.2422691e-07 -0.0065620526 0 21679100 -0.0065620528 -0.0065620528 5.9371666e-08 7.7641775e-07 -3.7711853e-07 -2.2118421e-07 -0.0065620528 0 21679200 -0.0065620531 -0.0065620531 5.8414985e-08 7.6510993e-07 -3.7165756e-07 -2.1820742e-07 -0.0065620531 0 21679300 -0.0065620533 -0.0065620533 5.7479358e-08 7.5404837e-07 -3.6631566e-07 -2.1529463e-07 -0.0065620533 0 21679400 -0.0065620535 -0.0065620535 5.6564223e-08 7.4322631e-07 -3.6108959e-07 -2.1244406e-07 -0.0065620535 0 21679500 -0.0065620537 -0.0065620537 5.5669064e-08 7.3263729e-07 -3.5597616e-07 -2.0965394e-07 -0.0065620537 0 21679600 -0.0065620539 -0.0065620539 5.4793347e-08 7.2227495e-07 -3.5097232e-07 -2.0692259e-07 -0.0065620539 0 21679700 -0.0065620541 -0.0065620541 5.3936571e-08 7.121332e-07 -3.4607509e-07 -2.0424839e-07 -0.0065620541 0 21679800 -0.0065620544 -0.0065620544 5.3098253e-08 7.0220611e-07 -3.412816e-07 -2.0162974e-07 -0.0065620544 0 21679900 -0.0065620546 -0.0065620546 5.227791e-08 6.9248792e-07 -3.3658906e-07 -1.9906513e-07 -0.0065620546 0 21680000 -0.0065620548 -0.0065620548 5.1475076e-08 6.8297305e-07 -3.3199477e-07 -1.9655306e-07 -0.0065620548 0 21680100 -0.006562055 -0.006562055 5.0689309e-08 6.7365611e-07 -3.2749608e-07 -1.9409209e-07 -0.006562055 0 21680200 -0.0065620552 -0.0065620552 4.9920157e-08 6.6453183e-07 -3.2309047e-07 -1.9168089e-07 -0.0065620552 0 21680300 -0.0065620554 -0.0065620554 4.9167196e-08 6.5559514e-07 -3.1877547e-07 -1.8931808e-07 -0.0065620554 0 21680394 -0.0065620556 -0.0065620556 4.8473811e-08 6.4736128e-07 -3.1479984e-07 -1.8714e-07 -0.0065620556 0 Loop time of 43.6946 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656200550237 -0.00656205557909 -0.00656205558109 Force two-norm initial, final = 1.52458e-05 1.41362e-06 Force max component initial, final = 1.30256e-05 2.75632e-07 Final line search alpha, max atom move = 1 2.75632e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.474 | 39.474 | 39.474 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3271 | 1.3271 | 1.3271 | 0.0 | 3.04 Output | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 0.01 Modify | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.15 Other | | 2.826 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21680394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21680394 -0.0065612369 -0.0065612369 0.0011643881 -0.00054400066 0.0009067087 0.0031304561 -0.0065612369 0 21680400 -0.0065612372 -0.0065612372 0.0004899737 -0.0006311527 0.00037390282 0.001727171 -0.0065612372 0 21680500 -0.006561238 -0.006561238 2.270259e-07 1.1705936e-06 -2.5219832e-07 -2.373176e-07 -0.006561238 0 21680600 -0.0065612386 -0.0065612386 2.2273193e-07 2.670911e-06 -1.2836761e-06 -7.1903916e-07 -0.0065612386 0 21680700 -0.0065612392 -0.0065612392 2.180028e-07 2.6103252e-06 -1.256059e-06 -7.0025782e-07 -0.0065612392 0 21680800 -0.0065612397 -0.0065612397 2.1336205e-07 2.5478907e-06 -1.2256613e-06 -6.8214326e-07 -0.0065612397 0 21680900 -0.0065612403 -0.0065612403 2.0881399e-07 2.4873127e-06 -1.1961851e-06 -6.6468565e-07 -0.0065612403 0 21681000 -0.0065612408 -0.0065612408 2.0435851e-07 2.4285404e-06 -1.1676096e-06 -6.4785536e-07 -0.0065612408 0 21681100 -0.0065612413 -0.0065612413 1.999953e-07 2.3715142e-06 -1.1399035e-06 -6.316248e-07 -0.0065612413 0 21681200 -0.0065612418 -0.0065612418 1.9572388e-07 2.3161766e-06 -1.1130371e-06 -6.1596781e-07 -0.0065612418 0 21681300 -0.0065612423 -0.0065612423 1.9154364e-07 2.2624721e-06 -1.0869816e-06 -6.0085956e-07 -0.0065612423 0 21681400 -0.0065612428 -0.0065612428 1.8745381e-07 2.2103472e-06 -1.0617093e-06 -5.8627647e-07 -0.0065612428 0 21681500 -0.0065612433 -0.0065612433 1.8345354e-07 2.1597503e-06 -1.0371935e-06 -5.7219616e-07 -0.0065612433 0 21681600 -0.0065612437 -0.0065612437 1.7954185e-07 2.1106315e-06 -1.0134087e-06 -5.5859731e-07 -0.0065612437 0 21681700 -0.0065612442 -0.0065612442 1.7571767e-07 2.0629428e-06 -9.9033005e-07 -5.4545972e-07 -0.0065612442 0 21681800 -0.0065612446 -0.0065612446 1.7197987e-07 2.0166376e-06 -9.6793383e-07 -5.3276413e-07 -0.0065612446 0 21681900 -0.006561245 -0.006561245 1.6832723e-07 1.9716711e-06 -9.4619714e-07 -5.2049225e-07 -0.006561245 0 21682000 -0.0065612454 -0.0065612454 1.6475849e-07 1.928e-06 -9.250979e-07 -5.0862667e-07 -0.0065612454 0 21682100 -0.0065612458 -0.0065612458 1.6127231e-07 1.8855826e-06 -9.0461487e-07 -4.971508e-07 -0.0065612458 0 21682200 -0.0065612462 -0.0065612462 1.5786734e-07 1.8443785e-06 -8.8472756e-07 -4.8604887e-07 -0.0065612462 0 21682300 -0.0065612466 -0.0065612466 1.5454218e-07 1.8043486e-06 -8.6541626e-07 -4.7530583e-07 -0.0065612466 0 21682400 -0.006561247 -0.006561247 1.5129539e-07 1.7654555e-06 -8.4666191e-07 -4.6490738e-07 -0.006561247 0 21682500 -0.0065612473 -0.0065612473 1.4812554e-07 1.7276626e-06 -8.284462e-07 -4.5483982e-07 -0.0065612473 0 21682600 -0.0065612477 -0.0065612477 1.4503114e-07 1.6909351e-06 -8.1075145e-07 -4.4509018e-07 -0.0065612477 0 21682700 -0.006561248 -0.006561248 1.4201072e-07 1.6552388e-06 -7.9356064e-07 -4.3564602e-07 -0.006561248 0 21682800 -0.0065612484 -0.0065612484 1.3906278e-07 1.6205411e-06 -7.7685731e-07 -4.2649548e-07 -0.0065612484 0 21682900 -0.0065612487 -0.0065612487 1.3618584e-07 1.5868104e-06 -7.6062563e-07 -4.1762726e-07 -0.0065612487 0 21683000 -0.0065612491 -0.0065612491 1.333784e-07 1.5540161e-06 -7.4485032e-07 -4.0903056e-07 -0.0065612491 0 21683100 -0.0065612494 -0.0065612494 1.3063896e-07 1.5221286e-06 -7.2951662e-07 -4.0069507e-07 -0.0065612494 0 21683200 -0.0065612497 -0.0065612497 1.2796605e-07 1.4911194e-06 -7.1461033e-07 -3.9261092e-07 -0.0065612497 0 21683300 -0.00656125 -0.00656125 1.2535819e-07 1.460961e-06 -7.0011771e-07 -3.8476873e-07 -0.00656125 0 21683400 -0.0065612503 -0.0065612503 1.2281391e-07 1.4316267e-06 -6.8602554e-07 -3.7715946e-07 -0.0065612503 0 21683500 -0.0065612506 -0.0065612506 1.2033175e-07 1.4030908e-06 -6.7232104e-07 -3.6977453e-07 -0.0065612506 0 21683600 -0.0065612509 -0.0065612509 1.179103e-07 1.3753284e-06 -6.5899185e-07 -3.6260567e-07 -0.0065612509 0 21683700 -0.0065612512 -0.0065612512 1.1554811e-07 1.3483155e-06 -6.460261e-07 -3.5564504e-07 -0.0065612512 0 21683800 -0.0065612515 -0.0065612515 1.1324379e-07 1.3220287e-06 -6.3341229e-07 -3.4888508e-07 -0.0065612515 0 21683900 -0.0065612518 -0.0065612518 1.1099595e-07 1.2964457e-06 -6.2113933e-07 -3.4231858e-07 -0.0065612518 0 21684000 -0.0065612521 -0.0065612521 1.0880323e-07 1.2715448e-06 -6.091965e-07 -3.3593861e-07 -0.0065612521 0 21684100 -0.0065612524 -0.0065612524 1.0666429e-07 1.2473049e-06 -5.9757346e-07 -3.2973854e-07 -0.0065612524 0 21684200 -0.0065612527 -0.0065612527 1.045778e-07 1.2237057e-06 -5.8626023e-07 -3.2371206e-07 -0.0065612527 0 21684300 -0.0065612529 -0.0065612529 1.0254248e-07 1.2007276e-06 -5.7524714e-07 -3.1785304e-07 -0.0065612529 0 21684400 -0.0065612532 -0.0065612532 1.0055704e-07 1.1783517e-06 -5.645249e-07 -3.1215566e-07 -0.0065612532 0 21684500 -0.0065612534 -0.0065612534 9.8620221e-08 1.1565595e-06 -5.5408449e-07 -3.0661435e-07 -0.0065612534 0 21684600 -0.0065612537 -0.0065612537 9.6730812e-08 1.1353334e-06 -5.4391723e-07 -3.0122371e-07 -0.0065612537 0 21684700 -0.006561254 -0.006561254 9.488762e-08 1.1146561e-06 -5.3401469e-07 -2.9597859e-07 -0.006561254 0 21684800 -0.0065612542 -0.0065612542 9.3089437e-08 1.0945112e-06 -5.2436877e-07 -2.9087408e-07 -0.0065612542 0 21684900 -0.0065612545 -0.0065612545 9.133513e-08 1.0748824e-06 -5.1497163e-07 -2.8590538e-07 -0.0065612545 0 21685000 -0.0065612547 -0.0065612547 8.9623572e-08 1.0557543e-06 -5.0581566e-07 -2.8106797e-07 -0.0065612547 0 21685100 -0.0065612549 -0.0065612549 8.7953633e-08 1.0371119e-06 -4.9689357e-07 -2.7635748e-07 -0.0065612549 0 21685200 -0.0065612552 -0.0065612552 8.6324262e-08 1.0189407e-06 -4.8819824e-07 -2.7176967e-07 -0.0065612552 0 21685300 -0.0065612554 -0.0065612554 8.4734392e-08 1.0012265e-06 -4.7972283e-07 -2.673005e-07 -0.0065612554 0 21685400 -0.0065612556 -0.0065612556 8.3182986e-08 9.839558e-07 -4.7146073e-07 -2.6294611e-07 -0.0065612556 0 21685500 -0.0065612559 -0.0065612559 8.166905e-08 9.671154e-07 -4.6340552e-07 -2.5870273e-07 -0.0065612559 0 21685600 -0.0065612561 -0.0065612561 8.0191593e-08 9.5069258e-07 -4.5555102e-07 -2.5456678e-07 -0.0065612561 0 21685700 -0.0065612563 -0.0065612563 7.8749646e-08 9.3467498e-07 -4.4789124e-07 -2.505348e-07 -0.0065612563 0 21685800 -0.0065612565 -0.0065612565 7.7342284e-08 9.1905072e-07 -4.404204e-07 -2.4660347e-07 -0.0065612565 0 21685900 -0.0065612568 -0.0065612568 7.5968591e-08 9.0380821e-07 -4.3313287e-07 -2.4276957e-07 -0.0065612568 0 21686000 -0.006561257 -0.006561257 7.4627673e-08 8.8893631e-07 -4.2602326e-07 -2.3903003e-07 -0.006561257 0 21686100 -0.0065612572 -0.0065612572 7.331866e-08 8.7442418e-07 -4.1908632e-07 -2.3538189e-07 -0.0065612572 0 21686200 -0.0065612574 -0.0065612574 7.2040713e-08 8.6026138e-07 -4.1231698e-07 -2.3182226e-07 -0.0065612574 0 21686300 -0.0065612576 -0.0065612576 7.0792993e-08 8.4643773e-07 -4.0571033e-07 -2.2834842e-07 -0.0065612576 0 21686400 -0.0065612578 -0.0065612578 6.9574707e-08 8.3294344e-07 -3.9926162e-07 -2.2495769e-07 -0.0065612578 0 21686500 -0.006561258 -0.006561258 6.8385073e-08 8.1976902e-07 -3.9296628e-07 -2.2164752e-07 -0.006561258 0 21686600 -0.0065612582 -0.0065612582 6.7223315e-08 8.0690525e-07 -3.8681984e-07 -2.1841546e-07 -0.0065612582 0 21686700 -0.0065612584 -0.0065612584 6.6088698e-08 7.9434323e-07 -3.80818e-07 -2.1525913e-07 -0.0065612584 0 21686800 -0.0065612586 -0.0065612586 6.498049e-08 7.8207432e-07 -3.7495661e-07 -2.1217624e-07 -0.0065612586 0 21686900 -0.0065612588 -0.0065612588 6.389801e-08 7.7009019e-07 -3.6923161e-07 -2.0916455e-07 -0.0065612588 0 21687000 -0.006561259 -0.006561259 6.2840546e-08 7.5838272e-07 -3.6363913e-07 -2.0622196e-07 -0.006561259 0 21687100 -0.0065612592 -0.0065612592 6.1807436e-08 7.4694409e-07 -3.5817537e-07 -2.0334641e-07 -0.0065612592 0 21687200 -0.0065612594 -0.0065612594 6.0798041e-08 7.357667e-07 -3.5283668e-07 -2.005359e-07 -0.0065612594 0 21687300 -0.0065612596 -0.0065612596 5.9811723e-08 7.2484322e-07 -3.4761952e-07 -1.9778853e-07 -0.0065612596 0 21687400 -0.0065612598 -0.0065612598 5.8847859e-08 7.1416649e-07 -3.4252045e-07 -1.9510247e-07 -0.0065612598 0 21687500 -0.0065612599 -0.0065612599 5.7905863e-08 7.037296e-07 -3.3753614e-07 -1.9247587e-07 -0.0065612599 0 21687600 -0.0065612601 -0.0065612601 5.6985149e-08 6.9352591e-07 -3.326634e-07 -1.8990706e-07 -0.0065612601 0 21687700 -0.0065612603 -0.0065612603 5.6085146e-08 6.8354889e-07 -3.2789908e-07 -1.8739437e-07 -0.0065612603 0 21687800 -0.0065612605 -0.0065612605 5.5205316e-08 6.737923e-07 -3.2324019e-07 -1.8493617e-07 -0.0065612605 0 21687900 -0.0065612607 -0.0065612607 5.4345105e-08 6.6425003e-07 -3.1868379e-07 -1.8253092e-07 -0.0065612607 0 21688000 -0.0065612608 -0.0065612608 5.3504009e-08 6.5491618e-07 -3.1422704e-07 -1.8017711e-07 -0.0065612608 0 21688100 -0.006561261 -0.006561261 5.2681518e-08 6.4578505e-07 -3.098672e-07 -1.778733e-07 -0.006561261 0 21688200 -0.0065612612 -0.0065612612 5.1877131e-08 6.3685109e-07 -3.0560162e-07 -1.7561807e-07 -0.0065612612 0 21688300 -0.0065612614 -0.0065612614 5.1090385e-08 6.2810893e-07 -3.014277e-07 -1.7341008e-07 -0.0065612614 0 21688400 -0.0065612615 -0.0065612615 5.0320798e-08 6.1955335e-07 -2.9734295e-07 -1.71248e-07 -0.0065612615 0 21688500 -0.0065612617 -0.0065612617 4.9567927e-08 6.1117931e-07 -2.9334496e-07 -1.6913057e-07 -0.0065612617 0 21688600 -0.0065612619 -0.0065612619 4.8831328e-08 6.0298193e-07 -2.8943137e-07 -1.6705658e-07 -0.0065612619 0 21688700 -0.006561262 -0.006561262 4.8110577e-08 5.9495645e-07 -2.8559989e-07 -1.6502483e-07 -0.006561262 0 21688800 -0.0065612622 -0.0065612622 4.740526e-08 5.8709827e-07 -2.8184834e-07 -1.6303414e-07 -0.0065612622 0 21688900 -0.0065612623 -0.0065612623 4.6714966e-08 5.7940291e-07 -2.7817457e-07 -1.6108344e-07 -0.0065612623 0 21689000 -0.0065612625 -0.0065612625 4.6039307e-08 5.7186606e-07 -2.7457651e-07 -1.5917163e-07 -0.0065612625 0 21689100 -0.0065612627 -0.0065612627 4.5377905e-08 5.6448353e-07 -2.7105213e-07 -1.5729768e-07 -0.0065612627 0 21689200 -0.0065612628 -0.0065612628 4.4730387e-08 5.5725124e-07 -2.675995e-07 -1.5546058e-07 -0.0065612628 0 21689300 -0.006561263 -0.006561263 4.4096391e-08 5.5016524e-07 -2.6421672e-07 -1.5365935e-07 -0.006561263 0 21689400 -0.0065612631 -0.0065612631 4.3475559e-08 5.4322169e-07 -2.6090197e-07 -1.5189304e-07 -0.0065612631 0 21689500 -0.0065612633 -0.0065612633 4.2867563e-08 5.3641687e-07 -2.5765344e-07 -1.5016074e-07 -0.0065612633 0 21689600 -0.0065612634 -0.0065612634 4.2272074e-08 5.2974719e-07 -2.5446942e-07 -1.4846155e-07 -0.0065612634 0 21689700 -0.0065612636 -0.0065612636 4.1688754e-08 5.2320914e-07 -2.5134824e-07 -1.4679463e-07 -0.0065612636 0 21689800 -0.0065612637 -0.0065612637 4.1117306e-08 5.1679932e-07 -2.4828827e-07 -1.4515913e-07 -0.0065612637 0 21689900 -0.0065612639 -0.0065612639 4.0557411e-08 5.1051443e-07 -2.4528794e-07 -1.4355426e-07 -0.0065612639 0 21690000 -0.006561264 -0.006561264 4.0008795e-08 5.043513e-07 -2.4234569e-07 -1.4197922e-07 -0.006561264 0 21690100 -0.0065612642 -0.0065612642 3.9471147e-08 4.9830679e-07 -2.3946008e-07 -1.4043327e-07 -0.0065612642 0 21690200 -0.0065612643 -0.0065612643 3.8944208e-08 4.9237792e-07 -2.3662964e-07 -1.3891565e-07 -0.0065612643 0 21690300 -0.0065612645 -0.0065612645 3.8427695e-08 4.8656172e-07 -2.3385298e-07 -1.3742565e-07 -0.0065612645 0 21690394 -0.0065612646 -0.0065612646 3.7951444e-08 4.8119471e-07 -2.3129075e-07 -1.3604964e-07 -0.0065612646 0 Loop time of 43.774 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656123688332 -0.00656126461313 -0.00656126461456 Force two-norm initial, final = 9.08397e-06 1.19478e-06 Force max component initial, final = 8.26692e-06 2.22516e-07 Final line search alpha, max atom move = 1 2.22516e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.752 | 39.752 | 39.752 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81503 | 0.81503 | 0.81503 | 0.0 | 1.86 Output | 0.019531 | 0.019531 | 0.019531 | 0.0 | 0.04 Modify | 0.010523 | 0.010523 | 0.010523 | 0.0 | 0.02 Other | | 3.177 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21690394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21690394 -0.0065612831 -0.0065612831 -2.029022e-05 -6.5916903e-05 2.5758784e-05 -2.0712542e-05 -0.0065612831 0 21690400 -0.0065612831 -0.0065612831 -8.5265067e-06 -4.0421952e-05 2.3936426e-05 -9.0939944e-06 -0.0065612831 0 21690500 -0.0065612832 -0.0065612832 4.3906059e-08 4.4516371e-07 -1.6049696e-07 -1.5294858e-07 -0.0065612832 0 21690600 -0.0065612834 -0.0065612834 4.3340373e-08 5.2994869e-07 -2.5424949e-07 -1.4567808e-07 -0.0065612834 0 21690700 -0.0065612835 -0.0065612835 4.2664847e-08 5.2292601e-07 -2.5105993e-07 -1.4387154e-07 -0.0065612835 0 21690800 -0.0065612837 -0.0065612837 4.2004473e-08 5.1579726e-07 -2.4766298e-07 -1.4212085e-07 -0.0065612837 0 21690900 -0.0065612838 -0.0065612838 4.1359164e-08 5.0882474e-07 -2.4434002e-07 -1.4040722e-07 -0.0065612838 0 21691000 -0.0065612839 -0.0065612839 4.0728506e-08 5.0200482e-07 -2.4108976e-07 -1.3872954e-07 -0.0065612839 0 21691100 -0.0065612841 -0.0065612841 4.0112099e-08 4.9533326e-07 -2.3791017e-07 -1.3708679e-07 -0.0065612841 0 21691200 -0.0065612842 -0.0065612842 3.9509539e-08 4.8880586e-07 -2.3479927e-07 -1.3547797e-07 -0.0065612842 0 21691300 -0.0065612843 -0.0065612843 3.8920462e-08 4.8241867e-07 -2.3175512e-07 -1.3390216e-07 -0.0065612843 0 21691400 -0.0065612845 -0.0065612845 3.8344477e-08 4.7616775e-07 -2.287759e-07 -1.3235843e-07 -0.0065612845 0 21691500 -0.0065612846 -0.0065612846 3.7781235e-08 4.7004936e-07 -2.2585978e-07 -1.3084588e-07 -0.0065612846 0 21691600 -0.0065612847 -0.0065612847 3.7230379e-08 4.6405983e-07 -2.2300504e-07 -1.2936366e-07 -0.0065612847 0 21691700 -0.0065612849 -0.0065612849 3.6691581e-08 4.5819566e-07 -2.2020998e-07 -1.2791094e-07 -0.0065612849 0 21691800 -0.006561285 -0.006561285 3.6164502e-08 4.5245338e-07 -2.1747297e-07 -1.264869e-07 -0.006561285 0 21691900 -0.0065612851 -0.0065612851 3.5648834e-08 4.4682969e-07 -2.1479242e-07 -1.2509077e-07 -0.0065612851 0 21692000 -0.0065612853 -0.0065612853 3.5144248e-08 4.4132136e-07 -2.1216681e-07 -1.2372181e-07 -0.0065612853 0 21692100 -0.0065612854 -0.0065612854 3.4650464e-08 4.3592529e-07 -2.0959463e-07 -1.2237927e-07 -0.0065612854 0 21692200 -0.0065612855 -0.0065612855 3.4167183e-08 4.3063843e-07 -2.0707444e-07 -1.2106244e-07 -0.0065612855 0 21692300 -0.0065612856 -0.0065612856 3.3694107e-08 4.2545786e-07 -2.0460487e-07 -1.1977067e-07 -0.0065612856 0 21692400 -0.0065612858 -0.0065612858 3.3230986e-08 4.2038075e-07 -2.0218453e-07 -1.1850326e-07 -0.0065612858 0 21692500 -0.0065612859 -0.0065612859 3.2777538e-08 4.1540432e-07 -1.9981213e-07 -1.1725958e-07 -0.0065612859 0 21692600 -0.006561286 -0.006561286 3.2333498e-08 4.105259e-07 -1.9748639e-07 -1.1603902e-07 -0.006561286 0 21692700 -0.0065612861 -0.0065612861 3.1898624e-08 4.0574292e-07 -1.9520608e-07 -1.1484097e-07 -0.0065612861 0 21692800 -0.0065612862 -0.0065612862 3.1472678e-08 4.0105286e-07 -1.9296999e-07 -1.1366484e-07 -0.0065612862 0 21692900 -0.0065612864 -0.0065612864 3.105541e-08 3.9645328e-07 -1.9077697e-07 -1.1251008e-07 -0.0065612864 0 21693000 -0.0065612865 -0.0065612865 3.0646596e-08 3.9194182e-07 -1.8862589e-07 -1.1137614e-07 -0.0065612865 0 21693100 -0.0065612866 -0.0065612866 3.0246008e-08 3.8751617e-07 -1.8651567e-07 -1.1026248e-07 -0.0065612866 0 21693200 -0.0065612867 -0.0065612867 2.985344e-08 3.8317414e-07 -1.8444523e-07 -1.0916859e-07 -0.0065612867 0 21693300 -0.0065612868 -0.0065612868 2.9468663e-08 3.7891353e-07 -1.8241357e-07 -1.0809397e-07 -0.0065612868 0 21693400 -0.006561287 -0.006561287 2.9091502e-08 3.747323e-07 -1.8041966e-07 -1.0703814e-07 -0.006561287 0 21693500 -0.0065612871 -0.0065612871 2.8721726e-08 3.7062838e-07 -1.7846257e-07 -1.0600063e-07 -0.0065612871 0 21693600 -0.0065612872 -0.0065612872 2.8359157e-08 3.6659981e-07 -1.7654135e-07 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-8.2860423e-08 -0.00656129 0 21696400 -0.0065612901 -0.0065612901 2.0503589e-08 2.7795867e-07 -1.3424651e-07 -8.2201387e-08 -0.0065612901 0 21696500 -0.0065612902 -0.0065612902 2.0286987e-08 2.7547154e-07 -1.3305908e-07 -8.1551498e-08 -0.0065612902 0 21696600 -0.0065612903 -0.0065612903 2.0073808e-08 2.730211e-07 -1.3188913e-07 -8.0910546e-08 -0.0065612903 0 21696700 -0.0065612904 -0.0065612904 1.986397e-08 2.7060652e-07 -1.3073625e-07 -8.0278363e-08 -0.0065612904 0 21696800 -0.0065612905 -0.0065612905 1.9657397e-08 2.6822703e-07 -1.2960008e-07 -7.9654757e-08 -0.0065612905 0 21696900 -0.0065612906 -0.0065612906 1.9454005e-08 2.6588186e-07 -1.2848027e-07 -7.9039576e-08 -0.0065612906 0 21697000 -0.0065612907 -0.0065612907 1.9253741e-08 2.6357029e-07 -1.2737645e-07 -7.8432611e-08 -0.0065612907 0 21697100 -0.0065612908 -0.0065612908 1.9056518e-08 2.6129156e-07 -1.2628828e-07 -7.7833722e-08 -0.0065612908 0 21697200 -0.0065612909 -0.0065612909 1.8862272e-08 2.59045e-07 -1.2521545e-07 -7.724274e-08 -0.0065612909 0 21697300 -0.006561291 -0.006561291 1.8670934e-08 2.5682991e-07 -1.241576e-07 -7.6659507e-08 -0.006561291 0 21697400 -0.006561291 -0.006561291 1.8482451e-08 2.5464565e-07 -1.2311443e-07 -7.6083859e-08 -0.006561291 0 21697500 -0.0065612911 -0.0065612911 1.8296754e-08 2.5249155e-07 -1.2208564e-07 -7.5515649e-08 -0.0065612911 0 21697600 -0.0065612912 -0.0065612912 1.8113783e-08 2.50367e-07 -1.2107092e-07 -7.495473e-08 -0.0065612912 0 21697700 -0.0065612913 -0.0065612913 1.7933468e-08 2.4827136e-07 -1.2006999e-07 -7.440097e-08 -0.0065612913 0 21697800 -0.0065612914 -0.0065612914 1.7755759e-08 2.4620405e-07 -1.1908255e-07 -7.3854221e-08 -0.0065612914 0 21697900 -0.0065612915 -0.0065612915 1.7580592e-08 2.4416447e-07 -1.1810834e-07 -7.3314359e-08 -0.0065612915 0 21698000 -0.0065612916 -0.0065612916 1.7407933e-08 2.4215209e-07 -1.1714707e-07 -7.278122e-08 -0.0065612916 0 21698100 -0.0065612917 -0.0065612917 1.7237717e-08 2.4016635e-07 -1.1619849e-07 -7.2254702e-08 -0.0065612917 0 21698200 -0.0065612918 -0.0065612918 1.7069875e-08 2.3820668e-07 -1.1526237e-07 -7.1734689e-08 -0.0065612918 0 21698300 -0.0065612918 -0.0065612918 1.6904382e-08 2.3627259e-07 -1.1433841e-07 -7.1221033e-08 -0.0065612918 0 21698400 -0.0065612919 -0.0065612919 1.6741173e-08 2.3436355e-07 -1.134264e-07 -7.0713629e-08 -0.0065612919 0 21698500 -0.006561292 -0.006561292 1.6580204e-08 2.3247906e-07 -1.125261e-07 -7.0212346e-08 -0.006561292 0 21698600 -0.0065612921 -0.0065612921 1.6421432e-08 2.3061865e-07 -1.1163727e-07 -6.9717089e-08 -0.0065612921 0 21698700 -0.0065612922 -0.0065612922 1.6264806e-08 2.2878186e-07 -1.107597e-07 -6.9227743e-08 -0.0065612922 0 21698800 -0.0065612923 -0.0065612923 1.6110286e-08 2.2696821e-07 -1.0989316e-07 -6.8744186e-08 -0.0065612923 0 21698900 -0.0065612924 -0.0065612924 1.5957826e-08 2.2517724e-07 -1.0903744e-07 -6.8266332e-08 -0.0065612924 0 21699000 -0.0065612924 -0.0065612924 1.580738e-08 2.2340854e-07 -1.0819233e-07 -6.7794064e-08 -0.0065612924 0 21699100 -0.0065612925 -0.0065612925 1.5658914e-08 2.2166167e-07 -1.0735764e-07 -6.7327287e-08 -0.0065612925 0 21699200 -0.0065612926 -0.0065612926 1.5512389e-08 2.1993621e-07 -1.0653315e-07 -6.6865898e-08 -0.0065612926 0 21699300 -0.0065612927 -0.0065612927 1.536776e-08 2.1823177e-07 -1.0571868e-07 -6.6409807e-08 -0.0065612927 0 21699400 -0.0065612928 -0.0065612928 1.5224991e-08 2.1654793e-07 -1.0491404e-07 -6.5958914e-08 -0.0065612928 0 21699500 -0.0065612929 -0.0065612929 1.5084044e-08 2.1488433e-07 -1.0411906e-07 -6.551314e-08 -0.0065612929 0 21699600 -0.0065612929 -0.0065612929 1.4944888e-08 2.1324058e-07 -1.0333353e-07 -6.5072381e-08 -0.0065612929 0 21699700 -0.006561293 -0.006561293 1.4807485e-08 2.1161632e-07 -1.0255731e-07 -6.463656e-08 -0.006561293 0 21699800 -0.0065612931 -0.0065612931 1.4671799e-08 2.1001119e-07 -1.017902e-07 -6.4205592e-08 -0.0065612931 0 21699900 -0.0065612932 -0.0065612932 1.45378e-08 2.0842484e-07 -1.0103205e-07 -6.3779387e-08 -0.0065612932 0 21700000 -0.0065612933 -0.0065612933 1.4405447e-08 2.0685691e-07 -1.002827e-07 -6.335787e-08 -0.0065612933 0 21700100 -0.0065612933 -0.0065612933 1.4274712e-08 2.053071e-07 -9.954199e-08 -6.2940971e-08 -0.0065612933 0 21700200 -0.0065612934 -0.0065612934 1.4145576e-08 2.0377507e-07 -9.8809754e-08 -6.2528587e-08 -0.0065612934 0 21700300 -0.0065612935 -0.0065612935 1.4018e-08 2.0226049e-07 -9.8085848e-08 -6.2120644e-08 -0.0065612935 0 21700394 -0.0065612936 -0.0065612936 1.3899468e-08 2.0085244e-07 -9.7412845e-08 -6.1741192e-08 -0.0065612936 0 Loop time of 43.748 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656128308604 -0.00656129356118 -0.00656129356196 Force two-norm initial, final = 1.2158e-06 8.81826e-07 Force max component initial, final = 2.15108e-07 1.28772e-07 Final line search alpha, max atom move = 1 1.28772e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.136 | 39.136 | 39.136 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.148 | 1.148 | 1.148 | 0.0 | 2.62 Output | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 0.01 Modify | 0.087693 | 0.087693 | 0.087693 | 0.0 | 0.20 Other | | 3.373 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21700394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21700394 -0.0065618807 -0.0065618807 -0.00081413873 0.00084212284 -0.00082841542 -0.0024561236 -0.0065618807 0 21700400 -0.0065618809 -0.0065618809 -0.00034291003 0.00075569793 -0.00040840378 -0.0013760242 -0.0065618809 0 21700500 -0.0065618812 -0.0065618812 -1.9063509e-07 2.8278184e-07 -6.8279297e-07 -1.7189412e-07 -0.0065618812 0 21700600 -0.0065618814 -0.0065618814 -1.8604439e-07 -1.4499122e-06 6.6970739e-07 2.2207166e-07 -0.0065618814 0 21700700 -0.0065618816 -0.0065618816 -1.8030212e-07 -1.4120464e-06 6.5473316e-07 2.1640692e-07 -0.0065618816 0 21700800 -0.0065618818 -0.0065618818 -1.7476016e-07 -1.370964e-06 6.3579751e-07 2.10886e-07 -0.0065618818 0 21700900 -0.006561882 -0.006561882 -1.6941577e-07 -1.3311184e-06 6.174113e-07 2.0545979e-07 -0.006561882 0 21701000 -0.0065618822 -0.0065618822 -1.6426088e-07 -1.2924832e-06 5.9957119e-07 2.0012936e-07 -0.0065618822 0 21701100 -0.0065618823 -0.0065618823 -1.5928779e-07 -1.2550204e-06 5.822609e-07 1.948961e-07 -0.0065618823 0 21701200 -0.0065618825 -0.0065618825 -1.5448916e-07 -1.2186931e-06 5.6546455e-07 1.897611e-07 -0.0065618825 0 21701300 -0.0065618826 -0.0065618826 -1.4985798e-07 -1.1834658e-06 5.4916674e-07 1.8472514e-07 -0.0065618826 0 21701400 -0.0065618828 -0.0065618828 -1.453876e-07 -1.149304e-06 5.3335251e-07 1.7978872e-07 -0.0065618828 0 21701500 -0.0065618829 -0.0065618829 -1.4107162e-07 -1.1161743e-06 5.1800735e-07 1.7495209e-07 -0.0065618829 0 21701600 -0.0065618831 -0.0065618831 -1.3690398e-07 -1.0840443e-06 5.0311712e-07 1.7021527e-07 -0.0065618831 0 21701700 -0.0065618832 -0.0065618832 -1.3287887e-07 -1.0528829e-06 4.8866817e-07 1.655781e-07 -0.0065618832 0 21701800 -0.0065618833 -0.0065618833 -1.2899074e-07 -1.0226596e-06 4.7464718e-07 1.6104019e-07 -0.0065618833 0 21701900 -0.0065618835 -0.0065618835 -1.2523429e-07 -9.9334518e-07 4.6104128e-07 1.5660104e-07 -0.0065618835 0 21702000 -0.0065618836 -0.0065618836 -1.2160447e-07 -9.6491129e-07 4.4783792e-07 1.5225996e-07 -0.0065618836 0 21702100 -0.0065618837 -0.0065618837 -1.1809643e-07 -9.373304e-07 4.3502496e-07 1.4801615e-07 -0.0065618837 0 21702200 -0.0065618838 -0.0065618838 -1.1470555e-07 -9.1057593e-07 4.2259063e-07 1.4386866e-07 -0.0065618838 0 21702300 -0.0065618839 -0.0065618839 -1.1142739e-07 -8.8462212e-07 4.105235e-07 1.3981647e-07 -0.0065618839 0 21702400 -0.006561884 -0.006561884 -1.0825773e-07 -8.5944406e-07 3.9881243e-07 1.3585845e-07 -0.006561884 0 21702500 -0.0065618841 -0.0065618841 -1.0519249e-07 -8.3501759e-07 3.8744671e-07 1.3199343e-07 -0.0065618841 0 21702600 -0.0065618842 -0.0065618842 -1.0222782e-07 -8.1131936e-07 3.7641585e-07 1.2822005e-07 -0.0065618842 0 21702700 -0.0065618843 -0.0065618843 -9.9359983e-08 -7.8832674e-07 3.6570976e-07 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1.2742786e-08 -0.0065618883 0 21709100 -0.0065618883 -0.0065618883 -2.0941866e-08 -1.3550307e-07 6.0590656e-08 1.2086819e-08 -0.0065618883 0 21709200 -0.0065618884 -0.0065618884 -2.0524656e-08 -1.3195252e-07 5.8929907e-08 1.1448652e-08 -0.0065618884 0 21709300 -0.0065618884 -0.0065618884 -2.0118501e-08 -1.2849712e-07 5.7313801e-08 1.0827822e-08 -0.0065618884 0 21709400 -0.0065618885 -0.0065618885 -1.9723075e-08 -1.2513415e-07 5.5741076e-08 1.0223854e-08 -0.0065618885 0 21709500 -0.0065618885 -0.0065618885 -1.9338088e-08 -1.21861e-07 5.421048e-08 9.6362573e-09 -0.0065618885 0 21709600 -0.0065618886 -0.0065618886 -1.8963216e-08 -1.186751e-07 5.2720839e-08 9.0646146e-09 -0.0065618886 0 21709700 -0.0065618886 -0.0065618886 -1.8598181e-08 -1.15574e-07 5.1270969e-08 8.5084873e-09 -0.0065618886 0 21709800 -0.0065618887 -0.0065618887 -1.8242699e-08 -1.1255529e-07 4.9859766e-08 7.9674236e-09 -0.0065618887 0 21709900 -0.0065618887 -0.0065618887 -1.7896485e-08 -1.0961664e-07 4.8486141e-08 7.4410439e-09 -0.0065618887 0 21710000 -0.0065618887 -0.0065618887 -1.7559289e-08 -1.0675581e-07 4.7149025e-08 6.9289202e-09 -0.0065618887 0 21710100 -0.0065618888 -0.0065618888 -1.7230846e-08 -1.0397062e-07 4.5847398e-08 6.4306817e-09 -0.0065618888 0 21710200 -0.0065618888 -0.0065618888 -1.69109e-08 -1.0125892e-07 4.4580268e-08 5.9459488e-09 -0.0065618888 0 21710300 -0.0065618889 -0.0065618889 -1.6599228e-08 -9.8618672e-08 4.3346659e-08 5.4743279e-09 -0.0065618889 0 21710394 -0.0065618889 -0.0065618889 -1.6313575e-08 -9.6200203e-08 4.2216802e-08 5.0426766e-09 -0.0065618889 0 Loop time of 44.6593 on 1 procs for 10000 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656188065121 -0.00656188892861 -0.00656188892907 Force two-norm initial, final = 7.35293e-06 6.73415e-07 Force max component initial, final = 6.48664e-06 1.1434e-07 Final line search alpha, max atom move = 1 1.1434e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.581 | 40.581 | 40.581 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94837 | 0.94837 | 0.94837 | 0.0 | 2.12 Output | 0.0032418 | 0.0032418 | 0.0032418 | 0.0 | 0.01 Modify | 0.087996 | 0.087996 | 0.087996 | 0.0 | 0.20 Other | | 3.038 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21710394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21710394 -0.0065630009 -0.0065630009 -0.0015439706 0.0017181256 -0.0016518716 -0.0046981657 -0.0065630009 0 21710400 -0.0065630017 -0.0065630017 -0.00065057743 0.001517898 -0.00083330558 -0.0026363247 -0.0065630017 0 21710500 -0.006563003 -0.006563003 -4.4493103e-07 4.3648603e-07 -1.3588112e-06 -4.124679e-07 -0.006563003 0 21710600 -0.0065630037 -0.0065630037 -4.3402242e-07 -3.0770116e-06 1.4128766e-06 3.6206774e-07 -0.0065630037 0 21710700 -0.0065630044 -0.0065630044 -4.2069788e-07 -3.0060163e-06 1.3860229e-06 3.5789974e-07 -0.0065630044 0 21710800 -0.0065630051 -0.0065630051 -4.0787501e-07 -2.9281646e-06 1.3509354e-06 3.5360423e-07 -0.0065630051 0 21710900 -0.0065630057 -0.0065630057 -3.955419e-07 -2.8525301e-06 1.3167769e-06 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5.7789561e-08 -0.0065630225 0 21720000 -0.0065630225 -0.0065630225 -5.3295548e-08 -4.0086268e-07 1.8430762e-07 5.6668418e-08 -0.0065630225 0 21720100 -0.0065630226 -0.0065630226 -5.2501535e-08 -3.9431702e-07 1.8124035e-07 5.5572069e-08 -0.0065630226 0 21720200 -0.0065630227 -0.0065630227 -5.172591e-08 -3.8792094e-07 1.7824328e-07 5.4499934e-08 -0.0065630227 0 21720300 -0.0065630227 -0.0065630227 -5.0968179e-08 -3.816705e-07 1.7531455e-07 5.3451412e-08 -0.0065630227 0 21720394 -0.0065630228 -0.0065630228 -5.027178e-08 -3.7592441e-07 1.7262225e-07 5.2486816e-08 -0.0065630228 0 Loop time of 43.9063 on 1 procs for 10000 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656300091666 -0.0065630227827 -0.00656302278333 Force two-norm initial, final = 1.42039e-05 7.92803e-07 Force max component initial, final = 1.24072e-05 1.29807e-07 Final line search alpha, max atom move = 1 1.29807e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.765 | 39.765 | 39.765 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1683 | 1.1683 | 1.1683 | 0.0 | 2.66 Output | 0.0031757 | 0.0031757 | 0.0031757 | 0.0 | 0.01 Modify | 0.010372 | 0.010372 | 0.010372 | 0.0 | 0.02 Other | | 2.96 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21720394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21720394 -0.0065645845 -0.0065645845 -0.002160244 0.0025565023 -0.0024380545 -0.0065991797 -0.0065645845 0 21720400 -0.0065645862 -0.0065645862 -0.00091048328 0.0022327812 -0.0012568159 -0.0037074152 -0.0065645862 0 21720500 -0.0065645889 -0.0065645889 -6.7575722e-07 1.1134141e-06 -2.2932304e-06 -8.4745532e-07 -0.0065645889 0 21720600 -0.0065645905 -0.0065645905 -6.5874593e-07 -4.1352229e-06 1.8796113e-06 2.7937386e-07 -0.0065645905 0 21720700 -0.006564592 -0.006564592 -6.3819467e-07 -4.0468897e-06 1.8486365e-06 2.8366923e-07 -0.006564592 0 21720800 -0.0065645935 -0.0065645935 -6.1845939e-07 -3.9476876e-06 1.8050688e-06 2.8724061e-07 -0.0065645935 0 21720900 -0.0065645949 -0.0065645949 -5.9951638e-07 -3.8512024e-06 1.7625602e-06 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-0.0065646052 0 21721900 -0.0065646061 -0.0065646061 -4.4628021e-07 -3.021517e-06 1.3926422e-06 2.9003414e-07 -0.0065646061 0 21722000 -0.006564607 -0.006564607 -4.3395588e-07 -2.9505734e-06 1.3606604e-06 2.8804538e-07 -0.006564607 0 21722100 -0.0065646078 -0.0065646078 -4.2208232e-07 -2.8815699e-06 1.3295022e-06 2.8582078e-07 -0.0065646078 0 21722200 -0.0065646086 -0.0065646086 -4.1063976e-07 -2.8144506e-06 1.2991469e-06 2.8338438e-07 -0.0065646086 0 21722300 -0.0065646094 -0.0065646094 -3.9960938e-07 -2.7491612e-06 1.2695745e-06 2.8075857e-07 -0.0065646094 0 21722400 -0.0065646102 -0.0065646102 -3.8897337e-07 -2.6856491e-06 1.2407651e-06 2.7796393e-07 -0.0065646102 0 21722500 -0.0065646109 -0.0065646109 -3.7871476e-07 -2.6238633e-06 1.2126994e-06 2.7501963e-07 -0.0065646109 0 21722600 -0.0065646116 -0.0065646116 -3.6881744e-07 -2.5637541e-06 1.1853584e-06 2.7194331e-07 -0.0065646116 0 21722700 -0.0065646122 -0.0065646122 -3.592661e-07 -2.5052732e-06 1.1587237e-06 2.6875129e-07 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-0.0065646321 -0.0065646321 -1.0048403e-07 -7.2180116e-07 3.3271477e-07 8.7634293e-08 -0.0065646321 0 21729200 -0.0065646323 -0.0065646323 -9.9012711e-08 -7.1056786e-07 3.2745455e-07 8.6075174e-08 -0.0065646323 0 21729300 -0.0065646324 -0.0065646324 -9.7575605e-08 -6.9958783e-07 3.2231286e-07 8.4548157e-08 -0.0065646324 0 21729400 -0.0065646326 -0.0065646326 -9.617175e-08 -6.8885443e-07 3.1728662e-07 8.3052561e-08 -0.0065646326 0 21729500 -0.0065646327 -0.0065646327 -9.48002e-08 -6.7836116e-07 3.123728e-07 8.1587765e-08 -0.0065646327 0 21729600 -0.0065646329 -0.0065646329 -9.3460042e-08 -6.6810173e-07 3.0756849e-07 8.0153108e-08 -0.0065646329 0 21729700 -0.006564633 -0.006564633 -9.2150381e-08 -6.5806999e-07 3.0287084e-07 7.8748004e-08 -0.006564633 0 21729800 -0.0065646332 -0.0065646332 -9.0870376e-08 -6.4826003e-07 2.982771e-07 7.7371802e-08 -0.0065646332 0 21729900 -0.0065646333 -0.0065646333 -8.9619192e-08 -6.3866605e-07 2.9378456e-07 7.6023911e-08 -0.0065646333 0 21730000 -0.0065646335 -0.0065646335 -8.8396046e-08 -6.2928246e-07 2.8939061e-07 7.4703714e-08 -0.0065646335 0 21730100 -0.0065646336 -0.0065646336 -8.7200144e-08 -6.2010377e-07 2.8509271e-07 7.3410626e-08 -0.0065646336 0 21730200 -0.0065646338 -0.0065646338 -8.6030734e-08 -6.1112469e-07 2.808884e-07 7.2144083e-08 -0.0065646338 0 21730300 -0.0065646339 -0.0065646339 -8.4887095e-08 -6.0234007e-07 2.7677528e-07 7.0903507e-08 -0.0065646339 0 21730394 -0.006564634 -0.006564634 -8.3834953e-08 -5.9425535e-07 2.7298998e-07 6.9760512e-08 -0.006564634 0 Loop time of 43.7247 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656458453501 -0.00656463403554 -0.00656463403694 Force two-norm initial, final = 2.02102e-05 1.18383e-06 Force max component initial, final = 1.74257e-05 2.59424e-07 Final line search alpha, max atom move = 1 2.59424e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.387 | 39.387 | 39.387 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94053 | 0.94053 | 0.94053 | 0.0 | 2.15 Output | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.09 Modify | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.15 Other | | 3.29 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21730394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21730394 -0.0065665314 -0.0065665314 -0.0026056428 0.0033468929 -0.003175701 -0.0079881204 -0.0065665314 0 21730400 -0.0065665339 -0.0065665339 -0.0010983133 0.0028814937 -0.0016832582 -0.0044931754 -0.0065665339 0 21730500 -0.0065665381 -0.0065665381 -8.3580157e-07 2.4541635e-06 -3.5701583e-06 -1.3914099e-06 -0.0065665381 0 21730600 -0.0065665408 -0.0065665408 -8.1445109e-07 -4.4548071e-06 1.9828533e-06 2.8600501e-08 -0.0065665408 0 21730700 -0.0065665433 -0.0065665433 -7.887008e-07 -4.3670677e-06 1.956314e-06 4.4651348e-08 -0.0065665433 0 21730800 -0.0065665457 -0.0065665457 -7.6401253e-07 -4.2641317e-06 1.9128252e-06 5.9268868e-08 -0.0065665457 0 21730900 -0.006566548 -0.006566548 -7.4035206e-07 -4.16393e-06 1.8702979e-06 7.2575932e-08 -0.006566548 0 21731000 -0.0065665502 -0.0065665502 -7.1766891e-07 -4.0664352e-06 1.828766e-06 8.4662452e-08 -0.0065665502 0 21731100 -0.0065665523 -0.0065665523 -6.9591533e-07 -3.9715712e-06 1.7882111e-06 9.5614183e-08 -0.0065665523 0 21731200 -0.0065665543 -0.0065665543 -6.7504616e-07 -3.8792639e-06 1.7486141e-06 1.0551129e-07 -0.0065665543 0 21731300 -0.0065665562 -0.0065665562 -6.5501871e-07 -3.7894413e-06 1.7099565e-06 1.1442872e-07 -0.0065665562 0 21731400 -0.0065665581 -0.0065665581 -6.357926e-07 -3.7020336e-06 1.6722193e-06 1.2243643e-07 -0.0065665581 0 21731500 -0.0065665599 -0.0065665599 -6.1732961e-07 -3.6169726e-06 1.635384e-06 1.2959983e-07 -0.0065665599 0 21731600 -0.0065665616 -0.0065665616 -5.995936e-07 -3.5341926e-06 1.5994318e-06 1.3598002e-07 -0.0065665616 0 21731700 -0.0065665633 -0.0065665633 -5.8255032e-07 -3.4536293e-06 1.5643443e-06 1.4163404e-07 -0.0065665633 0 21731800 -0.0065665649 -0.0065665649 -5.6616738e-07 -3.3752203e-06 1.530103e-06 1.4661521e-07 -0.0065665649 0 21731900 -0.0065665664 -0.0065665664 -5.5041408e-07 -3.2989053e-06 1.4966898e-06 1.5097325e-07 -0.0065665664 0 21732000 -0.0065665679 -0.0065665679 -5.3526135e-07 -3.2246253e-06 1.4640866e-06 1.5475464e-07 -0.0065665679 0 21732100 -0.0065665693 -0.0065665693 -5.2068164e-07 -3.1523231e-06 1.4322755e-06 1.5800271e-07 -0.0065665693 0 21732200 -0.0065665706 -0.0065665706 -5.0664883e-07 -3.0819434e-06 1.4012389e-06 1.6075794e-07 -0.0065665706 0 21732300 -0.006566572 -0.006566572 -4.9313817e-07 -3.013432e-06 1.3709594e-06 1.6305811e-07 -0.006566572 0 21732400 -0.0065665732 -0.0065665732 -4.8012618e-07 -2.9467367e-06 1.3414197e-06 1.6493841e-07 -0.0065665732 0 21732500 -0.0065665745 -0.0065665745 -4.6759059e-07 -2.8818064e-06 1.312603e-06 1.6643171e-07 -0.0065665745 0 21732600 -0.0065665757 -0.0065665757 -4.5551026e-07 -2.8185918e-06 1.2844924e-06 1.6756861e-07 -0.0065665757 0 21732700 -0.0065665768 -0.0065665768 -4.4386512e-07 -2.7570446e-06 1.2570715e-06 1.6837773e-07 -0.0065665768 0 21732800 -0.0065665779 -0.0065665779 -4.3263616e-07 -2.6971182e-06 1.2303241e-06 1.6888563e-07 -0.0065665779 0 21732900 -0.006566579 -0.006566579 -4.2180526e-07 -2.6387673e-06 1.2042344e-06 1.6911716e-07 -0.006566579 0 21733000 -0.00656658 -0.00656658 -4.1135525e-07 -2.5819477e-06 1.1787866e-06 1.6909539e-07 -0.00656658 0 21733100 -0.006566581 -0.006566581 -4.0126981e-07 -2.5266166e-06 1.1539653e-06 1.6884184e-07 -0.006566581 0 21733200 -0.006566582 -0.006566582 -3.9153343e-07 -2.4727324e-06 1.1297556e-06 1.6837656e-07 -0.006566582 0 21733300 -0.006566583 -0.006566583 -3.8213133e-07 -2.4202547e-06 1.1061425e-06 1.6771818e-07 -0.006566583 0 21733400 -0.0065665839 -0.0065665839 -3.730495e-07 -2.3691441e-06 1.0831115e-06 1.6688403e-07 -0.0065665839 0 21733500 -0.0065665848 -0.0065665848 -3.642746e-07 -2.3193625e-06 1.0606485e-06 1.6589026e-07 -0.0065665848 0 21733600 -0.0065665856 -0.0065665856 -3.5579391e-07 -2.2708729e-06 1.0387393e-06 1.6475184e-07 -0.0065665856 0 21733700 -0.0065665865 -0.0065665865 -3.4759534e-07 -2.2236391e-06 1.0173704e-06 1.6348273e-07 -0.0065665865 0 21733800 -0.0065665873 -0.0065665873 -3.3966738e-07 -2.1776263e-06 9.9652832e-07 1.6209585e-07 -0.0065665873 0 21733900 -0.0065665881 -0.0065665881 -3.3199908e-07 -2.1328004e-06 9.7619998e-07 1.6060321e-07 -0.0065665881 0 21734000 -0.0065665889 -0.0065665889 -3.2457997e-07 -2.0891284e-06 9.5637252e-07 1.5901599e-07 -0.0065665889 0 21734100 -0.0065665896 -0.0065665896 -3.1740011e-07 -2.0465782e-06 9.3703339e-07 1.573445e-07 -0.0065665896 0 21734200 -0.0065665904 -0.0065665904 -3.1045001e-07 -2.0051187e-06 9.181703e-07 1.5559834e-07 -0.0065665904 0 21734300 -0.0065665911 -0.0065665911 -3.037206e-07 -1.9647194e-06 8.9977124e-07 1.5378639e-07 -0.0065665911 0 21734400 -0.0065665918 -0.0065665918 -2.9720328e-07 -1.9253512e-06 8.8182447e-07 1.5191685e-07 -0.0065665918 0 21734500 -0.0065665925 -0.0065665925 -2.9088977e-07 -1.8869852e-06 8.6431852e-07 1.4999737e-07 -0.0065665925 0 21734600 -0.0065665931 -0.0065665931 -2.8477227e-07 -1.8495939e-06 8.4724214e-07 1.4803492e-07 -0.0065665931 0 21734700 -0.0065665938 -0.0065665938 -2.7884321e-07 -1.8131501e-06 8.3058441e-07 1.4603604e-07 -0.0065665938 0 21734800 -0.0065665944 -0.0065665944 -2.7309546e-07 -1.7776277e-06 8.1433462e-07 1.4400673e-07 -0.0065665944 0 21734900 -0.006566595 -0.006566595 -2.6752217e-07 -1.7430013e-06 7.9848232e-07 1.4195248e-07 -0.006566595 0 21735000 -0.0065665956 -0.0065665956 -2.6211679e-07 -1.7092461e-06 7.8301732e-07 1.3987842e-07 -0.0065665956 0 21735100 -0.0065665962 -0.0065665962 -2.5687306e-07 -1.6763381e-06 7.6792967e-07 1.3778922e-07 -0.0065665962 0 21735200 -0.0065665968 -0.0065665968 -2.5178502e-07 -1.6442539e-06 7.5320964e-07 1.356892e-07 -0.0065665968 0 21735300 -0.0065665974 -0.0065665974 -2.4684693e-07 -1.6129709e-06 7.3884776e-07 1.3358231e-07 -0.0065665974 0 21735400 -0.0065665979 -0.0065665979 -2.4205334e-07 -1.582467e-06 7.2483479e-07 1.3147217e-07 -0.0065665979 0 21735500 -0.0065665985 -0.0065665985 -2.37399e-07 -1.5527209e-06 7.1116169e-07 1.2936217e-07 -0.0065665985 0 21735600 -0.006566599 -0.006566599 -2.328789e-07 -1.5237117e-06 6.9781969e-07 1.2725527e-07 -0.006566599 0 21735700 -0.0065665995 -0.0065665995 -2.2848824e-07 -1.4954192e-06 6.8480021e-07 1.2515428e-07 -0.0065665995 0 21735800 -0.0065666 -0.0065666 -2.2422244e-07 -1.4678239e-06 6.7209486e-07 1.2306171e-07 -0.0065666 0 21735900 -0.0065666005 -0.0065666005 -2.2007708e-07 -1.4409066e-06 6.5969552e-07 1.2097988e-07 -0.0065666005 0 21736000 -0.006566601 -0.006566601 -2.1604795e-07 -1.4146489e-06 6.4759423e-07 1.1891087e-07 -0.006566601 0 21736100 -0.0065666015 -0.0065666015 -2.12131e-07 -1.3890328e-06 6.3578323e-07 1.1685654e-07 -0.0065666015 0 21736200 -0.006566602 -0.006566602 -2.0832235e-07 -1.3640407e-06 6.24255e-07 1.1481864e-07 -0.006566602 0 21736300 -0.0065666024 -0.0065666024 -2.0461829e-07 -1.3396557e-06 6.1300218e-07 1.1279866e-07 -0.0065666024 0 21736400 -0.0065666029 -0.0065666029 -2.0101525e-07 -1.3158613e-06 6.0201758e-07 1.1079799e-07 -0.0065666029 0 21736500 -0.0065666034 -0.0065666034 -1.9750978e-07 -1.2926415e-06 5.9129426e-07 1.0881787e-07 -0.0065666034 0 21736600 -0.0065666038 -0.0065666038 -1.9409863e-07 -1.2699806e-06 5.8082537e-07 1.0685936e-07 -0.0065666038 0 21736700 -0.0065666042 -0.0065666042 -1.9077862e-07 -1.2478636e-06 5.7060434e-07 1.0492344e-07 -0.0065666042 0 21736800 -0.0065666047 -0.0065666047 -1.8754674e-07 -1.2262758e-06 5.6062468e-07 1.0301096e-07 -0.0065666047 0 21736900 -0.0065666051 -0.0065666051 -1.8440005e-07 -1.2052029e-06 5.5088011e-07 1.0112263e-07 -0.0065666051 0 21737000 -0.0065666055 -0.0065666055 -1.8133577e-07 -1.184631e-06 5.4136453e-07 9.9259127e-08 -0.0065666055 0 21737100 -0.0065666059 -0.0065666059 -1.7835121e-07 -1.1645466e-06 5.3207198e-07 9.7420961e-08 -0.0065666059 0 21737200 -0.0065666063 -0.0065666063 -1.7544377e-07 -1.1449365e-06 5.2299663e-07 9.5608604e-08 -0.0065666063 0 21737300 -0.0065666067 -0.0065666067 -1.7261097e-07 -1.1257882e-06 5.1413287e-07 9.3822442e-08 -0.0065666067 0 21737400 -0.0065666071 -0.0065666071 -1.6985044e-07 -1.1070893e-06 5.0547517e-07 9.2062783e-08 -0.0065666071 0 21737500 -0.0065666075 -0.0065666075 -1.6715985e-07 -1.0888276e-06 4.9701819e-07 9.0329845e-08 -0.0065666075 0 21737600 -0.0065666078 -0.0065666078 -1.6453699e-07 -1.0709915e-06 4.8875672e-07 8.8623833e-08 -0.0065666078 0 21737700 -0.0065666082 -0.0065666082 -1.6197975e-07 -1.0535698e-06 4.8068568e-07 8.6944846e-08 -0.0065666082 0 21737800 -0.0065666086 -0.0065666086 -1.5948606e-07 -1.0365513e-06 4.7280013e-07 8.5292975e-08 -0.0065666086 0 21737900 -0.006566609 -0.006566609 -1.5705394e-07 -1.0199253e-06 4.6509527e-07 8.3668225e-08 -0.006566609 0 21738000 -0.0065666093 -0.0065666093 -1.5468149e-07 -1.0036815e-06 4.5756643e-07 8.2070577e-08 -0.0065666093 0 21738100 -0.0065666097 -0.0065666097 -1.5236688e-07 -9.8780967e-07 4.5020904e-07 8.0500003e-08 -0.0065666097 0 21738200 -0.00656661 -0.00656661 -1.5010834e-07 -9.7230005e-07 4.4301867e-07 7.8956366e-08 -0.00656661 0 21738300 -0.0065666104 -0.0065666104 -1.4790416e-07 -9.5714305e-07 4.3599102e-07 7.7439547e-08 -0.0065666104 0 21738400 -0.0065666107 -0.0065666107 -1.4575271e-07 -9.4232939e-07 4.2912187e-07 7.5949394e-08 -0.0065666107 0 21738500 -0.006566611 -0.006566611 -1.4365239e-07 -9.2785006e-07 4.2240717e-07 7.4485721e-08 -0.006566611 0 21738600 -0.0065666114 -0.0065666114 -1.4160169e-07 -9.1369627e-07 4.1584291e-07 7.3048303e-08 -0.0065666114 0 21738700 -0.0065666117 -0.0065666117 -1.3959912e-07 -8.9985951e-07 4.0942524e-07 7.1636917e-08 -0.0065666117 0 21738800 -0.006566612 -0.006566612 -1.3764326e-07 -8.8633149e-07 4.031504e-07 7.0251322e-08 -0.006566612 0 21738900 -0.0065666123 -0.0065666123 -1.3573275e-07 -8.7310418e-07 3.970147e-07 6.8891224e-08 -0.0065666123 0 21739000 -0.0065666127 -0.0065666127 -1.3386625e-07 -8.6016971e-07 3.9101462e-07 6.7556351e-08 -0.0065666127 0 21739100 -0.006566613 -0.006566613 -1.3204248e-07 -8.475205e-07 3.8514666e-07 6.6246408e-08 -0.006566613 0 21739200 -0.0065666133 -0.0065666133 -1.302602e-07 -8.3514914e-07 3.7940746e-07 6.4961073e-08 -0.0065666133 0 21739300 -0.0065666136 -0.0065666136 -1.2851824e-07 -8.2304847e-07 3.7379371e-07 6.3700023e-08 -0.0065666136 0 21739400 -0.0065666139 -0.0065666139 -1.2681543e-07 -8.1121148e-07 3.6830226e-07 6.2462924e-08 -0.0065666139 0 21739500 -0.0065666142 -0.0065666142 -1.2515066e-07 -7.9963139e-07 3.6292997e-07 6.1249449e-08 -0.0065666142 0 21739600 -0.0065666145 -0.0065666145 -1.2352285e-07 -7.883016e-07 3.5767381e-07 6.0059244e-08 -0.0065666145 0 21739700 -0.0065666148 -0.0065666148 -1.2193095e-07 -7.7721566e-07 3.5253086e-07 5.8891949e-08 -0.0065666148 0 21739800 -0.0065666151 -0.0065666151 -1.2037396e-07 -7.6636737e-07 3.4749825e-07 5.7747229e-08 -0.0065666151 0 21739900 -0.0065666153 -0.0065666153 -1.1885091e-07 -7.5575063e-07 3.4257318e-07 5.6624704e-08 -0.0065666153 0 21740000 -0.0065666156 -0.0065666156 -1.1736086e-07 -7.4535957e-07 3.3775297e-07 5.5524018e-08 -0.0065666156 0 21740100 -0.0065666159 -0.0065666159 -1.1590291e-07 -7.3518845e-07 3.3303494e-07 5.4444796e-08 -0.0065666159 0 21740200 -0.0065666162 -0.0065666162 -1.1447615e-07 -7.2523167e-07 3.2841654e-07 5.3386686e-08 -0.0065666162 0 21740300 -0.0065666165 -0.0065666165 -1.1307974e-07 -7.1548383e-07 3.2389529e-07 5.2349325e-08 -0.0065666165 0 21740394 -0.0065666167 -0.0065666167 -1.1179405e-07 -7.0650665e-07 3.1973171e-07 5.1392792e-08 -0.0065666167 0 Loop time of 43.8256 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656653136366 -0.00656661672028 -0.006566616723 Force two-norm initial, final = 2.49319e-05 1.6492e-06 Force max component initial, final = 2.10903e-05 3.80149e-07 Final line search alpha, max atom move = 1 3.80149e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.966 | 38.966 | 38.966 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2349 | 1.2349 | 1.2349 | 0.0 | 2.82 Output | 0.060397 | 0.060397 | 0.060397 | 0.0 | 0.14 Modify | 0.087992 | 0.087992 | 0.087992 | 0.0 | 0.20 Other | | 3.476 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21740394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21740394 -0.0065686837 -0.0065686837 -0.0028100935 0.0040682596 -0.0038439044 -0.0086546357 -0.0065686837 0 21740400 -0.0065686868 -0.0065686868 -0.0011844383 0.003434316 -0.0021127251 -0.0048749058 -0.0065686868 0 21740500 -0.0065686924 -0.0065686924 -8.8098948e-07 4.470103e-06 -5.2199723e-06 -1.8930991e-06 -0.0065686924 0 21740600 -0.0065686957 -0.0065686957 -8.5857003e-07 -3.958699e-06 1.6654781e-06 -2.824892e-07 -0.0065686957 0 21740700 -0.006568699 -0.006568699 -8.3126862e-07 -3.8892569e-06 1.6518067e-06 -2.5635564e-07 -0.006568699 0 21740800 -0.0065687021 -0.0065687021 -8.0512568e-07 -3.800174e-06 1.6170245e-06 -2.3222759e-07 -0.0065687021 0 21740900 -0.0065687051 -0.0065687051 -7.8010198e-07 -3.7134107e-06 1.5829202e-06 -2.0981543e-07 -0.0065687051 0 21741000 -0.006568708 -0.006568708 -7.5614133e-07 -3.6289621e-06 1.5495477e-06 -1.8900953e-07 -0.006568708 0 21741100 -0.0065687107 -0.0065687107 -7.3319063e-07 -3.5467633e-06 1.516897e-06 -1.6970568e-07 -0.0065687107 0 21741200 -0.0065687134 -0.0065687134 -7.111997e-07 -3.4667509e-06 1.4849579e-06 -1.5180618e-07 -0.0065687134 0 21741300 -0.006568716 -0.006568716 -6.9012111e-07 -3.3888635e-06 1.4537197e-06 -1.3521945e-07 -0.006568716 0 21741400 -0.0065687184 -0.0065687184 -6.6991003e-07 -3.3130417e-06 1.4231713e-06 -1.1985972e-07 -0.0065687184 0 21741500 -0.0065687208 -0.0065687208 -6.5052409e-07 -3.2392274e-06 1.3933017e-06 -1.0564659e-07 -0.0065687208 0 21741600 -0.0065687231 -0.0065687231 -6.3192319e-07 -3.1673645e-06 1.3640997e-06 -9.2504759e-08 -0.0065687231 0 21741700 -0.0065687253 -0.0065687253 -6.1406945e-07 -3.0973983e-06 1.3355536e-06 -8.0363645e-08 -0.0065687253 0 21741800 -0.0065687274 -0.0065687274 -5.9692697e-07 -3.0292759e-06 1.3076521e-06 -6.9157119e-08 -0.0065687274 0 21741900 -0.0065687295 -0.0065687295 -5.8046184e-07 -2.9629457e-06 1.2803835e-06 -5.8823274e-08 -0.0065687295 0 21742000 -0.0065687315 -0.0065687315 -5.6464191e-07 -2.8983577e-06 1.2537361e-06 -4.9304055e-08 -0.0065687315 0 21742100 -0.0065687334 -0.0065687334 -5.4943678e-07 -2.8354634e-06 1.2276981e-06 -4.054513e-08 -0.0065687334 0 21742200 -0.0065687352 -0.0065687352 -5.3481763e-07 -2.7742154e-06 1.2022581e-06 -3.2495575e-08 -0.0065687352 0 21742300 -0.006568737 -0.006568737 -5.2075719e-07 -2.714568e-06 1.1774042e-06 -2.5107715e-08 -0.006568737 0 21742400 -0.0065687387 -0.0065687387 -5.0722962e-07 -2.6564767e-06 1.1531247e-06 -1.8336926e-08 -0.0065687387 0 21742500 -0.0065687404 -0.0065687404 -4.9421041e-07 -2.5998981e-06 1.1294082e-06 -1.2141358e-08 -0.0065687404 0 21742600 -0.0065687421 -0.0065687421 -4.8167635e-07 -2.5447903e-06 1.1062431e-06 -6.4818677e-09 -0.0065687421 0 21742700 -0.0065687436 -0.0065687436 -4.6960541e-07 -2.4911124e-06 1.0836179e-06 -1.3217977e-09 -0.0065687436 0 21742800 -0.0065687452 -0.0065687452 -4.5797672e-07 -2.4388247e-06 1.0615214e-06 3.373176e-09 -0.0065687452 0 21742900 -0.0065687467 -0.0065687467 -4.4677047e-07 -2.3878887e-06 1.0399422e-06 7.6351514e-09 -0.0065687467 0 21743000 -0.0065687481 -0.0065687481 -4.3596788e-07 -2.338267e-06 1.0188692e-06 1.1494218e-08 -0.0065687481 0 21743100 -0.0065687495 -0.0065687495 -4.2555109e-07 -2.2899232e-06 9.9829146e-07 1.4978502e-08 -0.0065687495 0 21743200 -0.0065687509 -0.0065687509 -4.1550316e-07 -2.2428219e-06 9.7819811e-07 1.8114361e-08 -0.0065687509 0 21743300 -0.0065687522 -0.0065687522 -4.0580803e-07 -2.1969289e-06 9.585784e-07 2.0926392e-08 -0.0065687522 0 21743400 -0.0065687535 -0.0065687535 -3.964504e-07 -2.1522106e-06 9.3942175e-07 2.3437683e-08 -0.0065687535 0 21743500 -0.0065687547 -0.0065687547 -3.8741577e-07 -2.1086348e-06 9.2071773e-07 2.5669776e-08 -0.0065687547 0 21743600 -0.006568756 -0.006568756 -3.7869035e-07 -2.0661699e-06 9.0245606e-07 2.7642824e-08 -0.006568756 0 21743700 -0.0065687571 -0.0065687571 -3.70261e-07 -2.0247853e-06 8.8462664e-07 2.93757e-08 -0.0065687571 0 21743800 -0.0065687583 -0.0065687583 -3.6211528e-07 -1.9844514e-06 8.672195e-07 3.0886014e-08 -0.0065687583 0 21743900 -0.0065687594 -0.0065687594 -3.542413e-07 -1.945139e-06 8.5022487e-07 3.2190257e-08 -0.0065687594 0 21744000 -0.0065687605 -0.0065687605 -3.466278e-07 -1.9068203e-06 8.3363311e-07 3.3303816e-08 -0.0065687605 0 21744100 -0.0065687616 -0.0065687616 -3.3926401e-07 -1.8694679e-06 8.174348e-07 3.42411e-08 -0.0065687616 0 21744200 -0.0065687627 -0.0065687627 -3.3213973e-07 -1.8330554e-06 8.0162065e-07 3.5015533e-08 -0.0065687627 0 21744300 -0.0065687637 -0.0065687637 -3.2524521e-07 -1.7975569e-06 7.8618155e-07 3.5639684e-08 -0.0065687637 0 21744400 -0.0065687647 -0.0065687647 -3.1857117e-07 -1.7629474e-06 7.7110859e-07 3.6125284e-08 -0.0065687647 0 21744500 -0.0065687657 -0.0065687657 -3.1210878e-07 -1.7292026e-06 7.5639299e-07 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3.5442048e-08 -0.0065687737 0 21745500 -0.0065687745 -0.0065687745 -2.5745196e-07 -1.4344304e-06 6.2708827e-07 3.4986286e-08 -0.0065687745 0 21745600 -0.0065687753 -0.0065687753 -2.52839e-07 -1.4087756e-06 6.1577456e-07 3.4484036e-08 -0.0065687753 0 21745700 -0.0065687761 -0.0065687761 -2.4835855e-07 -1.383742e-06 6.0472633e-07 3.3939997e-08 -0.0065687761 0 21745800 -0.0065687768 -0.0065687768 -2.4400578e-07 -1.3593129e-06 5.9393698e-07 3.3358544e-08 -0.0065687768 0 21745900 -0.0065687776 -0.0065687776 -2.3977607e-07 -1.3354719e-06 5.8340006e-07 3.2743676e-08 -0.0065687776 0 21746000 -0.0065687783 -0.0065687783 -2.3566499e-07 -1.3122034e-06 5.7310926e-07 3.2099172e-08 -0.0065687783 0 21746100 -0.006568779 -0.006568779 -2.3166831e-07 -1.2894919e-06 5.6305844e-07 3.1428508e-08 -0.006568779 0 21746200 -0.0065687797 -0.0065687797 -2.2778196e-07 -1.2673224e-06 5.5324159e-07 3.0734911e-08 -0.0065687797 0 21746300 -0.0065687804 -0.0065687804 -2.2400205e-07 -1.2456804e-06 5.4365284e-07 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4.1151451e-09 -0.0065688004 0 21750000 -0.0065688008 -0.0065688008 -1.3445492e-07 -7.1373057e-07 3.0681639e-07 3.5494174e-09 -0.0065688008 0 21750100 -0.0065688013 -0.0065688013 -1.3293936e-07 -7.0452279e-07 3.0271029e-07 2.9944177e-09 -0.0065688013 0 21750200 -0.0065688017 -0.0065688017 -1.3145507e-07 -6.9550427e-07 2.9868895e-07 2.4501093e-09 -0.0065688017 0 21750300 -0.0065688021 -0.0065688021 -1.3000119e-07 -6.866703e-07 2.9475031e-07 1.9164252e-09 -0.0065688021 0 21750394 -0.0065688025 -0.0065688025 -1.2866152e-07 -6.7853053e-07 2.9112159e-07 1.4243894e-09 -0.0065688025 0 Loop time of 43.8206 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656868366187 -0.0065688025382 -0.00656880254251 Force two-norm initial, final = 2.78692e-05 2.07659e-06 Force max component initial, final = 2.28459e-05 4.78457e-07 Final line search alpha, max atom move = 1 4.78457e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.487 | 39.487 | 39.487 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96972 | 0.96972 | 0.96972 | 0.0 | 2.21 Output | 0.0031693 | 0.0031693 | 0.0031693 | 0.0 | 0.01 Modify | 0.063487 | 0.063487 | 0.063487 | 0.0 | 0.14 Other | | 3.297 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21750394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21750394 -0.006570702 -0.006570702 -0.0025331381 0.005050855 -0.0043746077 -0.0082756615 -0.006570702 0 21750400 -0.0065707054 -0.0065707054 -0.0010678208 0.0040569132 -0.0025622731 -0.0046981026 -0.0065707054 0 21750500 -0.0065708273 -0.0065708273 -7.8486553e-07 8.4569761e-06 -8.8272343e-06 -1.9843383e-06 -0.0065708273 0 21750600 -0.0065708309 -0.0065708309 -7.6593685e-07 -2.7275101e-06 9.3388808e-07 -5.0418851e-07 -0.0065708309 0 21750700 -0.0065708343 -0.0065708343 -7.4185533e-07 -2.6951015e-06 9.4458763e-07 -4.7505211e-07 -0.0065708343 0 21750800 -0.0065708376 -0.0065708376 -7.1881155e-07 -2.6344875e-06 9.2602029e-07 -4.4796746e-07 -0.0065708376 0 21750900 -0.0065708407 -0.0065708407 -6.9677465e-07 -2.5754278e-06 9.0770265e-07 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-0.0065709512 -1.3678434e-07 -5.3583152e-07 1.8832034e-07 -6.2841835e-08 -0.0065709512 0 21760000 -0.0065709518 -0.0065709518 -1.3541348e-07 -5.2928942e-07 1.8584295e-07 -6.2793957e-08 -0.0065709518 0 21760100 -0.0065709524 -0.0065709524 -1.3406972e-07 -5.2287925e-07 1.8341611e-07 -6.2746021e-08 -0.0065709524 0 21760200 -0.006570953 -0.006570953 -1.3275233e-07 -5.1659774e-07 1.8103861e-07 -6.2697846e-08 -0.006570953 0 21760300 -0.0065709535 -0.0065709535 -1.3146058e-07 -5.1044173e-07 1.7870925e-07 -6.2649266e-08 -0.0065709535 0 21760394 -0.0065709541 -0.0065709541 -1.3026913e-07 -5.0476675e-07 1.7656251e-07 -6.2603154e-08 -0.0065709541 0 Loop time of 43.8831 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657070196865 -0.00657095407695 -0.00657095408261 Force two-norm initial, final = 2.87301e-05 2.38038e-06 Force max component initial, final = 2.18413e-05 5.36867e-07 Final line search alpha, max atom move = 1 5.36867e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0066 | 1.0066 | 1.0066 | 0.0 | 2.29 Output | 0.06451 | 0.06451 | 0.06451 | 0.0 | 0.15 Modify | 0.04708 | 0.04708 | 0.04708 | 0.0 | 0.11 Other | | 3.283 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21760394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21760394 -0.0065725002 -0.0065725002 -0.0020247208 0.0054740901 -0.0048243858 -0.0067238667 -0.0065725002 0 21760400 -0.0065725032 -0.0065725032 -0.00085353905 0.0042543624 -0.0029862645 -0.003828715 -0.0065725032 0 21760500 -0.0065725084 -0.0065725084 -5.5365879e-07 9.6850745e-06 -9.3884206e-06 -1.9576302e-06 -0.0065725084 0 21760600 -0.0065725112 -0.0065725112 -5.424237e-07 -1.1589519e-06 3.0997982e-08 -4.9931716e-07 -0.0065725112 0 21760700 -0.0065725139 -0.0065725139 -5.26432e-07 -1.1611264e-06 5.9189395e-08 -4.7735897e-07 -0.0065725139 0 21760800 -0.0065725165 -0.0065725165 -5.1112951e-07 -1.1352772e-06 5.9152765e-08 -4.5726411e-07 -0.0065725165 0 21760900 -0.0065725191 -0.0065725191 -4.9649654e-07 -1.110084e-06 5.8952915e-08 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-6.3835278e-07 4.0118317e-08 -1.9274863e-07 -0.0065725665 0 21763700 -0.0065725677 -0.0065725677 -2.5879397e-07 -6.2660885e-07 3.9311018e-08 -1.8908406e-07 -0.0065725677 0 21763800 -0.006572569 -0.006572569 -2.5408949e-07 -6.1516443e-07 3.8510508e-08 -1.8561454e-07 -0.006572569 0 21763900 -0.0065725702 -0.0065725702 -2.4954059e-07 -6.0401084e-07 3.7717414e-08 -1.8232834e-07 -0.0065725702 0 21764000 -0.0065725714 -0.0065725714 -2.4514058e-07 -5.9313966e-07 3.6932345e-08 -1.7921443e-07 -0.0065725714 0 21764100 -0.0065725725 -0.0065725725 -2.4088314e-07 -5.8254276e-07 3.615583e-08 -1.7626248e-07 -0.0065725725 0 21764200 -0.0065725737 -0.0065725737 -2.3676222e-07 -5.7221225e-07 3.5388316e-08 -1.7346274e-07 -0.0065725737 0 21764300 -0.0065725748 -0.0065725748 -2.3277212e-07 -5.6214049e-07 3.4630229e-08 -1.708061e-07 -0.0065725748 0 21764400 -0.0065725759 -0.0065725759 -2.2890737e-07 -5.5232008e-07 3.3881928e-08 -1.6828396e-07 -0.0065725759 0 21764500 -0.006572577 -0.006572577 -2.2516279e-07 -5.4274384e-07 3.3143728e-08 -1.6588825e-07 -0.006572577 0 21764600 -0.0065725781 -0.0065725781 -2.2153346e-07 -5.3340487e-07 3.2415885e-08 -1.636114e-07 -0.0065725781 0 21764700 -0.0065725792 -0.0065725792 -2.1801468e-07 -5.2429639e-07 3.1698651e-08 -1.614463e-07 -0.0065725792 0 21764800 -0.0065725802 -0.0065725802 -2.1460198e-07 -5.154119e-07 3.0992208e-08 -1.5938625e-07 -0.0065725802 0 21764900 -0.0065725812 -0.0065725812 -2.1129111e-07 -5.0674509e-07 3.029672e-08 -1.5742497e-07 -0.0065725812 0 21765000 -0.0065725822 -0.0065725822 -2.0807803e-07 -4.9828982e-07 2.9612315e-08 -1.5555658e-07 -0.0065725822 0 21765100 -0.0065725833 -0.0065725833 -2.0495886e-07 -4.9004017e-07 2.8939084e-08 -1.537755e-07 -0.0065725833 0 21765200 -0.0065725842 -0.0065725842 -2.0192993e-07 -4.8199037e-07 2.827712e-08 -1.5207655e-07 -0.0065725842 0 21765300 -0.0065725852 -0.0065725852 -1.9898773e-07 -4.7413484e-07 2.7626468e-08 -1.5045481e-07 -0.0065725852 0 21765400 -0.0065725862 -0.0065725862 -1.9612892e-07 -4.6646818e-07 2.6987131e-08 -1.4890572e-07 -0.0065725862 0 21765500 -0.0065725871 -0.0065725871 -1.933503e-07 -4.5898513e-07 2.6359149e-08 -1.4742493e-07 -0.0065725871 0 21765600 -0.0065725881 -0.0065725881 -1.9064884e-07 -4.5168061e-07 2.5742485e-08 -1.4600838e-07 -0.0065725881 0 21765700 -0.006572589 -0.006572589 -1.8802162e-07 -4.445497e-07 2.5137119e-08 -1.4465227e-07 -0.006572589 0 21765800 -0.0065725899 -0.0065725899 -1.8546587e-07 -4.3758759e-07 2.4543008e-08 -1.4335304e-07 -0.0065725899 0 21765900 -0.0065725908 -0.0065725908 -1.8297895e-07 -4.3078964e-07 2.3960092e-08 -1.4210729e-07 -0.0065725908 0 21766000 -0.0065725917 -0.0065725917 -1.8055831e-07 -4.2415135e-07 2.3388301e-08 -1.4091188e-07 -0.0065725917 0 21766100 -0.0065725926 -0.0065725926 -1.7820154e-07 -4.1766835e-07 2.2827551e-08 -1.3976382e-07 -0.0065725926 0 21766200 -0.0065725935 -0.0065725935 -1.7590634e-07 -4.1133642e-07 2.2277748e-08 -1.3866034e-07 -0.0065725935 0 21766300 -0.0065725943 -0.0065725943 -1.7367049e-07 -4.0515142e-07 2.1738782e-08 -1.3759884e-07 -0.0065725943 0 21766400 -0.0065725952 -0.0065725952 -1.7149189e-07 -3.9910938e-07 2.1210545e-08 -1.3657682e-07 -0.0065725952 0 21766500 -0.006572596 -0.006572596 -1.6936849e-07 -3.9320641e-07 2.069293e-08 -1.3559199e-07 -0.006572596 0 21766600 -0.0065725969 -0.0065725969 -1.6729838e-07 -3.8743877e-07 2.01858e-08 -1.3464217e-07 -0.0065725969 0 21766700 -0.0065725977 -0.0065725977 -1.652797e-07 -3.8180279e-07 1.9689023e-08 -1.3372534e-07 -0.0065725977 0 21766800 -0.0065725985 -0.0065725985 -1.6331068e-07 -3.7629494e-07 1.9202466e-08 -1.3283956e-07 -0.0065725985 0 21766900 -0.0065725993 -0.0065725993 -1.6138961e-07 -3.7091179e-07 1.872599e-08 -1.3198304e-07 -0.0065725993 0 21767000 -0.0065726001 -0.0065726001 -1.5951488e-07 -3.6564999e-07 1.8259439e-08 -1.311541e-07 -0.0065726001 0 21767100 -0.0065726009 -0.0065726009 -1.5768492e-07 -3.605063e-07 1.7802684e-08 -1.3035115e-07 -0.0065726009 0 21767200 -0.0065726017 -0.0065726017 -1.5589824e-07 -3.5547759e-07 1.7355562e-08 -1.2957269e-07 -0.0065726017 0 21767300 -0.0065726025 -0.0065726025 -1.5415341e-07 -3.505608e-07 1.691791e-08 -1.2881733e-07 -0.0065726025 0 21767400 -0.0065726033 -0.0065726033 -1.5244904e-07 -3.4575296e-07 1.6489599e-08 -1.2808376e-07 -0.0065726033 0 21767500 -0.006572604 -0.006572604 -1.5078382e-07 -3.4105119e-07 1.6070446e-08 -1.2737072e-07 -0.006572604 0 21767600 -0.0065726048 -0.0065726048 -1.4915649e-07 -3.364527e-07 1.5660313e-08 -1.2667709e-07 -0.0065726048 0 21767700 -0.0065726055 -0.0065726055 -1.4756583e-07 -3.3195477e-07 1.525903e-08 -1.2600175e-07 -0.0065726055 0 21767800 -0.0065726063 -0.0065726063 -1.4601067e-07 -3.2755477e-07 1.4866437e-08 -1.2534369e-07 -0.0065726063 0 21767900 -0.006572607 -0.006572607 -1.444899e-07 -3.2325013e-07 1.4482385e-08 -1.2470195e-07 -0.006572607 0 21768000 -0.0065726077 -0.0065726077 -1.4300242e-07 -3.1903836e-07 1.4106707e-08 -1.2407562e-07 -0.0065726077 0 21768100 -0.0065726085 -0.0065726085 -1.4154723e-07 -3.1491705e-07 1.3739243e-08 -1.2346388e-07 -0.0065726085 0 21768200 -0.0065726092 -0.0065726092 -1.401233e-07 -3.1088384e-07 1.3379852e-08 -1.228659e-07 -0.0065726092 0 21768300 -0.0065726099 -0.0065726099 -1.3872969e-07 -3.0693647e-07 1.3028371e-08 -1.2228096e-07 -0.0065726099 0 21768400 -0.0065726106 -0.0065726106 -1.3736548e-07 -3.0307271e-07 1.2684626e-08 -1.2170836e-07 -0.0065726106 0 21768500 -0.0065726113 -0.0065726113 -1.3602979e-07 -2.9929041e-07 1.234848e-08 -1.2114743e-07 -0.0065726113 0 21768600 -0.006572612 -0.006572612 -1.3472176e-07 -2.9558747e-07 1.2019764e-08 -1.2059756e-07 -0.006572612 0 21768700 -0.0065726127 -0.0065726127 -1.3344056e-07 -2.9196187e-07 1.1698354e-08 -1.2005818e-07 -0.0065726127 0 21768800 -0.0065726134 -0.0065726134 -1.3218542e-07 -2.8841162e-07 1.1384084e-08 -1.1952872e-07 -0.0065726134 0 21768900 -0.0065726141 -0.0065726141 -1.3095557e-07 -2.8493481e-07 1.1076801e-08 -1.190087e-07 -0.0065726141 0 21769000 -0.0065726147 -0.0065726147 -1.2975028e-07 -2.8152958e-07 1.0776362e-08 -1.1849763e-07 -0.0065726147 0 21769100 -0.0065726154 -0.0065726154 -1.2856884e-07 -2.7819409e-07 1.0482619e-08 -1.1799505e-07 -0.0065726154 0 21769200 -0.0065726161 -0.0065726161 -1.2741057e-07 -2.749266e-07 1.019544e-08 -1.1750055e-07 -0.0065726161 0 21769300 -0.0065726167 -0.0065726167 -1.2627482e-07 -2.7172539e-07 9.9146732e-09 -1.1701374e-07 -0.0065726167 0 21769400 -0.0065726174 -0.0065726174 -1.2516095e-07 -2.685888e-07 9.6401907e-09 -1.1653424e-07 -0.0065726174 0 21769500 -0.006572618 -0.006572618 -1.2406835e-07 -2.655152e-07 9.3718433e-09 -1.1606169e-07 -0.006572618 0 21769600 -0.0065726187 -0.0065726187 -1.2299642e-07 -2.62503e-07 9.1095089e-09 -1.1559577e-07 -0.0065726187 0 21769700 -0.0065726193 -0.0065726193 -1.2194462e-07 -2.5955072e-07 8.8530503e-09 -1.1513619e-07 -0.0065726193 0 21769800 -0.00657262 -0.00657262 -1.2091238e-07 -2.5665683e-07 8.6023265e-09 -1.1468264e-07 -0.00657262 0 21769900 -0.0065726206 -0.0065726206 -1.1989917e-07 -2.5381988e-07 8.3572333e-09 -1.1423486e-07 -0.0065726206 0 21770000 -0.0065726212 -0.0065726212 -1.1890449e-07 -2.5103848e-07 8.1176257e-09 -1.137926e-07 -0.0065726212 0 21770100 -0.0065726218 -0.0065726218 -1.1792783e-07 -2.4831127e-07 7.8833836e-09 -1.1335562e-07 -0.0065726218 0 21770200 -0.0065726225 -0.0065726225 -1.1696873e-07 -2.4563689e-07 7.6543975e-09 -1.1292369e-07 -0.0065726225 0 21770300 -0.0065726231 -0.0065726231 -1.1602672e-07 -2.4301408e-07 7.4305328e-09 -1.124966e-07 -0.0065726231 0 21770394 -0.0065726237 -0.0065726237 -1.151564e-07 -2.405945e-07 7.2246749e-09 -1.1209939e-07 -0.0065726237 0 Loop time of 43.8005 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657250020623 -0.00657262365302 -0.00657262365912 Force two-norm initial, final = 2.67423e-05 2.46999e-06 Force max component initial, final = 1.77425e-05 5.32911e-07 Final line search alpha, max atom move = 1 5.32911e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.112 | 1.112 | 1.112 | 0.0 | 2.54 Output | 0.003288 | 0.003288 | 0.003288 | 0.0 | 0.01 Modify | 0.051154 | 0.051154 | 0.051154 | 0.0 | 0.12 Other | | 3.271 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21770394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21770394 -0.0065736651 -0.0065736651 -0.0013662498 0.0049768395 -0.0052508612 -0.0038247277 -0.0065736651 0 21770400 -0.0065736672 -0.0065736672 -0.00057602154 0.0038010611 -0.0033920897 -0.002137036 -0.0065736672 0 21770500 -0.0065736705 -0.0065736705 -2.8318417e-07 1.0481584e-05 -1.0176904e-05 -1.1542332e-06 -0.0065736705 0 21770600 -0.006573672 -0.006573672 -2.7976398e-07 1.8662627e-08 -5.8502687e-07 -2.7292771e-07 -0.006573672 0 21770700 -0.0065736735 -0.0065736735 -2.7326474e-07 -9.2556021e-09 -5.4580271e-07 -2.6473592e-07 -0.0065736735 0 21770800 -0.0065736749 -0.0065736749 -2.6702384e-07 -9.0238175e-09 -5.3436758e-07 -2.5768011e-07 -0.0065736749 0 21770900 -0.0065736763 -0.0065736763 -2.6103821e-07 -8.7504915e-09 -5.2333126e-07 -2.5103288e-07 -0.0065736763 0 21771000 -0.0065736776 -0.0065736776 -2.5529501e-07 -8.5105731e-09 -5.1260658e-07 -2.4476789e-07 -0.0065736776 0 21771100 -0.006573679 -0.006573679 -2.4978216e-07 -8.301705e-09 -5.0218323e-07 -2.3886154e-07 -0.006573679 0 21771200 -0.0065736803 -0.0065736803 -2.4448816e-07 -8.1214171e-09 -4.9205143e-07 -2.3329162e-07 -0.0065736803 0 21771300 -0.0065736816 -0.0065736816 -2.3940222e-07 -7.9674817e-09 -4.8220181e-07 -2.2803737e-07 -0.0065736816 0 21771400 -0.0065736828 -0.0065736828 -2.3451412e-07 -7.8377674e-09 -4.7262535e-07 -2.2307925e-07 -0.0065736828 0 21771500 -0.006573684 -0.006573684 -2.2981418e-07 -7.7302929e-09 -4.6331328e-07 -2.1839898e-07 -0.006573684 0 21771600 -0.0065736852 -0.0065736852 -2.252933e-07 -7.6432539e-09 -4.5425722e-07 -2.1397942e-07 -0.0065736852 0 21771700 -0.0065736864 -0.0065736864 -2.2094283e-07 -7.5749248e-09 -4.4544908e-07 -2.0980448e-07 -0.0065736864 0 21771800 -0.0065736876 -0.0065736876 -2.1675461e-07 -7.5237308e-09 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-1.7372718e-07 -1.26675e-07 -0.0065737368 0 21778100 -0.0065737374 -0.0065737374 -1.0310927e-07 -1.1275688e-08 -1.7184352e-07 -1.2620859e-07 -0.0065737374 0 21778200 -0.006573738 -0.006573738 -1.0235137e-07 -1.1308479e-08 -1.6999803e-07 -1.2574759e-07 -0.006573738 0 21778300 -0.0065737386 -0.0065737386 -1.0160711e-07 -1.1339868e-08 -1.6818974e-07 -1.2529172e-07 -0.0065737386 0 21778400 -0.0065737392 -0.0065737392 -1.0087611e-07 -1.1369881e-08 -1.6641768e-07 -1.2484077e-07 -0.0065737392 0 21778500 -0.0065737398 -0.0065737398 -1.0015801e-07 -1.1398535e-08 -1.6468092e-07 -1.2439456e-07 -0.0065737398 0 21778600 -0.0065737404 -0.0065737404 -9.9452441e-08 -1.1425859e-08 -1.6297859e-07 -1.2395288e-07 -0.0065737404 0 21778700 -0.0065737409 -0.0065737409 -9.8759091e-08 -1.1451897e-08 -1.613098e-07 -1.2351558e-07 -0.0065737409 0 21778800 -0.0065737415 -0.0065737415 -9.8077603e-08 -1.1476649e-08 -1.596737e-07 -1.2308246e-07 -0.0065737415 0 21778900 -0.0065737421 -0.0065737421 -9.7407676e-08 -1.1500168e-08 -1.5806948e-07 -1.2265338e-07 -0.0065737421 0 21779000 -0.0065737427 -0.0065737427 -9.6749009e-08 -1.1522464e-08 -1.5649635e-07 -1.2222821e-07 -0.0065737427 0 21779100 -0.0065737432 -0.0065737432 -9.6101296e-08 -1.1543571e-08 -1.549535e-07 -1.2180681e-07 -0.0065737432 0 21779200 -0.0065737438 -0.0065737438 -9.5464247e-08 -1.1563508e-08 -1.534402e-07 -1.2138903e-07 -0.0065737438 0 21779300 -0.0065737444 -0.0065737444 -9.4837592e-08 -1.1582306e-08 -1.5195571e-07 -1.2097476e-07 -0.0065737444 0 21779400 -0.0065737449 -0.0065737449 -9.4221064e-08 -1.1599993e-08 -1.5049931e-07 -1.2056389e-07 -0.0065737449 0 21779500 -0.0065737455 -0.0065737455 -9.3614407e-08 -1.1616582e-08 -1.4907032e-07 -1.2015632e-07 -0.0065737455 0 21779600 -0.006573746 -0.006573746 -9.3017369e-08 -1.1632121e-08 -1.4766806e-07 -1.1975193e-07 -0.006573746 0 21779700 -0.0065737466 -0.0065737466 -9.2429718e-08 -1.1646615e-08 -1.4629187e-07 -1.1935067e-07 -0.0065737466 0 21779800 -0.0065737471 -0.0065737471 -9.1851204e-08 -1.16601e-08 -1.449411e-07 -1.1895241e-07 -0.0065737471 0 21779900 -0.0065737477 -0.0065737477 -9.1281622e-08 -1.1672603e-08 -1.4361517e-07 -1.1855709e-07 -0.0065737477 0 21780000 -0.0065737482 -0.0065737482 -9.0720741e-08 -1.1684137e-08 -1.4231345e-07 -1.1816463e-07 -0.0065737482 0 21780100 -0.0065737487 -0.0065737487 -9.016834e-08 -1.1694731e-08 -1.4103536e-07 -1.1777493e-07 -0.0065737487 0 21780200 -0.0065737493 -0.0065737493 -8.9624235e-08 -1.1704424e-08 -1.3978032e-07 -1.1738796e-07 -0.0065737493 0 21780300 -0.0065737498 -0.0065737498 -8.9088217e-08 -1.1713209e-08 -1.3854779e-07 -1.1700365e-07 -0.0065737498 0 21780394 -0.0065737503 -0.0065737503 -8.8591569e-08 -1.1720687e-08 -1.3740925e-07 -1.1664477e-07 -0.0065737503 0 Loop time of 44.037 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657366508903 -0.00657375030859 -0.00657375031389 Force two-norm initial, final = 2.19484e-05 2.30228e-06 Force max component initial, final = 1.38537e-05 4.5385e-07 Final line search alpha, max atom move = 1 4.5385e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.819 | 39.819 | 39.819 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0425 | 1.0425 | 1.0425 | 0.0 | 2.37 Output | 0.0032308 | 0.0032308 | 0.0032308 | 0.0 | 0.01 Modify | 0.07179 | 0.07179 | 0.07179 | 0.0 | 0.16 Other | | 3.101 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21780394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21780394 -0.0065735403 -0.0065735403 0.00030948662 0.005033526 -0.0049479023 0.00084283615 -0.0065735403 0 21780400 -0.0065735419 -0.0065735419 0.00012813101 0.0034680952 -0.0035420012 0.00045829897 -0.0065735419 0 21780500 -0.0065735439 -0.0065735439 -6.7576018e-08 9.6926092e-06 -9.7068563e-06 -1.8848093e-07 -0.0065735439 0 21780600 -0.0065735443 -0.0065735443 -6.9249818e-08 5.5470898e-08 -1.3207212e-07 -1.3114824e-07 -0.0065735443 0 21780700 -0.0065735448 -0.0065735448 -6.9114233e-08 3.0129314e-08 -1.0802978e-07 -1.2944224e-07 -0.0065735448 0 21780800 -0.0065735453 -0.0065735453 -6.8972998e-08 3.1401785e-08 -1.0990979e-07 -1.2841099e-07 -0.0065735453 0 21780900 -0.0065735458 -0.0065735458 -6.8830958e-08 3.2693323e-08 -1.1177656e-07 -1.2740963e-07 -0.0065735458 0 21781000 -0.0065735462 -0.0065735462 -6.8688093e-08 3.3932527e-08 -1.1356177e-07 -1.2643503e-07 -0.0065735462 0 21781100 -0.0065735467 -0.0065735467 -6.8544341e-08 3.5121042e-08 -1.1526798e-07 -1.2548609e-07 -0.0065735467 0 21781200 -0.0065735472 -0.0065735472 -6.8399681e-08 3.6260601e-08 -1.1689789e-07 -1.2456176e-07 -0.0065735472 0 21781300 -0.0065735476 -0.0065735476 -6.8254086e-08 3.7352917e-08 -1.184541e-07 -1.2366107e-07 -0.0065735476 0 21781400 -0.0065735481 -0.0065735481 -6.8107521e-08 3.8399624e-08 -1.1993912e-07 -1.2278307e-07 -0.0065735481 0 21781500 -0.0065735486 -0.0065735486 -6.7960001e-08 3.9402293e-08 -1.213554e-07 -1.219269e-07 -0.0065735486 0 21781600 -0.006573549 -0.006573549 -6.7811481e-08 4.0362482e-08 -1.2270525e-07 -1.2109167e-07 -0.006573549 0 21781700 -0.0065735495 -0.0065735495 -6.7661987e-08 4.1281636e-08 -1.2399099e-07 -1.2027661e-07 -0.0065735495 0 21781800 -0.00657355 -0.00657355 -6.751152e-08 4.2161189e-08 -1.2521482e-07 -1.1948093e-07 -0.00657355 0 21781900 -0.0065735504 -0.0065735504 -6.7360078e-08 4.3002523e-08 -1.2637885e-07 -1.1870391e-07 -0.0065735504 0 21782000 -0.0065735509 -0.0065735509 -6.7207679e-08 4.3806957e-08 -1.2748515e-07 -1.1794484e-07 -0.0065735509 0 21782100 -0.0065735513 -0.0065735513 -6.7054343e-08 4.4575765e-08 -1.2853572e-07 -1.1720307e-07 -0.0065735513 0 21782200 -0.0065735518 -0.0065735518 -6.6900071e-08 4.5310217e-08 -1.2953249e-07 -1.1647794e-07 -0.0065735518 0 21782300 -0.0065735522 -0.0065735522 -6.6744899e-08 4.6011476e-08 -1.304773e-07 -1.1576887e-07 -0.0065735522 0 21782400 -0.0065735527 -0.0065735527 -6.6588844e-08 4.6680715e-08 -1.3137198e-07 -1.1507526e-07 -0.0065735527 0 21782500 -0.0065735531 -0.0065735531 -6.6431935e-08 4.7319045e-08 -1.3221828e-07 -1.1439658e-07 -0.0065735531 0 21782600 -0.0065735535 -0.0065735535 -6.6274199e-08 4.7927549e-08 -1.3301787e-07 -1.1373228e-07 -0.0065735535 0 21782700 -0.006573554 -0.006573554 -6.6115666e-08 4.850725e-08 -1.3377237e-07 -1.1308187e-07 -0.006573554 0 21782800 -0.0065735544 -0.0065735544 -6.5956353e-08 4.9059187e-08 -1.3448339e-07 -1.1244485e-07 -0.0065735544 0 21782900 -0.0065735549 -0.0065735549 -6.5796307e-08 4.9584298e-08 -1.3515244e-07 -1.1182079e-07 -0.0065735549 0 21783000 -0.0065735553 -0.0065735553 -6.5635556e-08 5.0083536e-08 -1.3578099e-07 -1.1120922e-07 -0.0065735553 0 21783100 -0.0065735557 -0.0065735557 -6.5474125e-08 5.0557824e-08 -1.3637048e-07 -1.1060972e-07 -0.0065735557 0 21783200 -0.0065735562 -0.0065735562 -6.5312056e-08 5.1008008e-08 -1.3692228e-07 -1.100219e-07 -0.0065735562 0 21783300 -0.0065735566 -0.0065735566 -6.5149376e-08 5.143496e-08 -1.3743772e-07 -1.0944537e-07 -0.0065735566 0 21783400 -0.006573557 -0.006573557 -6.4986123e-08 5.1839479e-08 -1.3791811e-07 -1.0887973e-07 -0.006573557 0 21783500 -0.0065735574 -0.0065735574 -6.4822337e-08 5.2222366e-08 -1.3836469e-07 -1.0832469e-07 -0.0065735574 0 21783600 -0.0065735579 -0.0065735579 -6.4658042e-08 5.2584375e-08 -1.3877866e-07 -1.0777984e-07 -0.0065735579 0 21783700 -0.0065735583 -0.0065735583 -6.449328e-08 5.2926247e-08 -1.3916119e-07 -1.072449e-07 -0.0065735583 0 21783800 -0.0065735587 -0.0065735587 -6.4328078e-08 5.3248704e-08 -1.3951342e-07 -1.0671952e-07 -0.0065735587 0 21783900 -0.0065735591 -0.0065735591 -6.4162472e-08 5.3552421e-08 -1.3983642e-07 -1.0620342e-07 -0.0065735591 0 21784000 -0.0065735596 -0.0065735596 -6.3996498e-08 5.3838076e-08 -1.4013125e-07 -1.0569632e-07 -0.0065735596 0 21784100 -0.00657356 -0.00657356 -6.3830195e-08 5.4106296e-08 -1.4039895e-07 -1.0519793e-07 -0.00657356 0 21784200 -0.0065735604 -0.0065735604 -6.3663583e-08 5.4357709e-08 -1.4064048e-07 -1.0470798e-07 -0.0065735604 0 21784300 -0.0065735608 -0.0065735608 -6.3496708e-08 5.4592919e-08 -1.4085681e-07 -1.0422623e-07 -0.0065735608 0 21784400 -0.0065735612 -0.0065735612 -6.3329579e-08 5.481251e-08 -1.4104884e-07 -1.0375241e-07 -0.0065735612 0 21784500 -0.0065735616 -0.0065735616 -6.3162262e-08 5.5017025e-08 -1.412175e-07 -1.0328631e-07 -0.0065735616 0 21784600 -0.006573562 -0.006573562 -6.2994759e-08 5.5207019e-08 -1.413636e-07 -1.0282769e-07 -0.006573562 0 21784700 -0.0065735625 -0.0065735625 -6.2827116e-08 5.5383011e-08 -1.4148803e-07 -1.0237633e-07 -0.0065735625 0 21784800 -0.0065735629 -0.0065735629 -6.2659356e-08 5.5545503e-08 -1.4159154e-07 -1.0193203e-07 -0.0065735629 0 21784900 -0.0065735633 -0.0065735633 -6.2491506e-08 5.569499e-08 -1.4167494e-07 -1.0149457e-07 -0.0065735633 0 21785000 -0.0065735637 -0.0065735637 -6.2323594e-08 5.5831943e-08 -1.4173897e-07 -1.0106375e-07 -0.0065735637 0 21785100 -0.0065735641 -0.0065735641 -6.215566e-08 5.5956813e-08 -1.4178437e-07 -1.0063943e-07 -0.0065735641 0 21785200 -0.0065735645 -0.0065735645 -6.1987727e-08 5.6070043e-08 -1.4181183e-07 -1.0022139e-07 -0.0065735645 0 21785300 -0.0065735649 -0.0065735649 -6.1819808e-08 5.617206e-08 -1.4182203e-07 -9.980945e-08 -0.0065735649 0 21785400 -0.0065735653 -0.0065735653 -6.1651936e-08 5.6263278e-08 -1.4181563e-07 -9.940346e-08 -0.0065735653 0 21785500 -0.0065735657 -0.0065735657 -6.1484144e-08 5.6344085e-08 -1.4179327e-07 -9.9003247e-08 -0.0065735657 0 21785600 -0.0065735661 -0.0065735661 -6.1316448e-08 5.6414871e-08 -1.4175554e-07 -9.8608671e-08 -0.0065735661 0 21785700 -0.0065735665 -0.0065735665 -6.1148867e-08 5.6476011e-08 -1.4170305e-07 -9.8219557e-08 -0.0065735665 0 21785800 -0.0065735669 -0.0065735669 -6.0981438e-08 5.6527858e-08 -1.4163638e-07 -9.7835787e-08 -0.0065735669 0 21785900 -0.0065735673 -0.0065735673 -6.0814171e-08 5.6570762e-08 -1.4155607e-07 -9.7457201e-08 -0.0065735673 0 21786000 -0.0065735677 -0.0065735677 -6.0647094e-08 5.660505e-08 -1.4146266e-07 -9.7083676e-08 -0.0065735677 0 21786100 -0.006573568 -0.006573568 -6.0480224e-08 5.6631058e-08 -1.4135666e-07 -9.6715072e-08 -0.006573568 0 21786200 -0.0065735684 -0.0065735684 -6.0313585e-08 5.6649095e-08 -1.4123858e-07 -9.6351273e-08 -0.0065735684 0 21786300 -0.0065735688 -0.0065735688 -6.0147195e-08 5.665945e-08 -1.4110889e-07 -9.5992147e-08 -0.0065735688 0 21786400 -0.0065735692 -0.0065735692 -5.9981065e-08 5.6662444e-08 -1.4096806e-07 -9.5637578e-08 -0.0065735692 0 21786500 -0.0065735696 -0.0065735696 -5.9815227e-08 5.6658321e-08 -1.4081654e-07 -9.5287458e-08 -0.0065735696 0 21786600 -0.00657357 -0.00657357 -5.9649693e-08 5.6647374e-08 -1.4065478e-07 -9.4941675e-08 -0.00657357 0 21786700 -0.0065735704 -0.0065735704 -5.9484478e-08 5.6629868e-08 -1.4048318e-07 -9.4600118e-08 -0.0065735704 0 21786800 -0.0065735707 -0.0065735707 -5.9319594e-08 5.6606054e-08 -1.4030215e-07 -9.4262684e-08 -0.0065735707 0 21786900 -0.0065735711 -0.0065735711 -5.9155065e-08 5.6576182e-08 -1.4011209e-07 -9.3929288e-08 -0.0065735711 0 21787000 -0.0065735715 -0.0065735715 -5.8990899e-08 5.6540483e-08 -1.3991337e-07 -9.359981e-08 -0.0065735715 0 21787100 -0.0065735719 -0.0065735719 -5.8827124e-08 5.6499182e-08 -1.3970637e-07 -9.327419e-08 -0.0065735719 0 21787200 -0.0065735723 -0.0065735723 -5.8663732e-08 5.6452517e-08 -1.3949142e-07 -9.2952294e-08 -0.0065735723 0 21787300 -0.0065735726 -0.0065735726 -5.8500747e-08 5.6400693e-08 -1.3926887e-07 -9.2634061e-08 -0.0065735726 0 21787400 -0.006573573 -0.006573573 -5.8338194e-08 5.6343908e-08 -1.3903907e-07 -9.2319418e-08 -0.006573573 0 21787500 -0.0065735734 -0.0065735734 -5.8176071e-08 5.6282372e-08 -1.3880232e-07 -9.2008263e-08 -0.0065735734 0 21787600 -0.0065735738 -0.0065735738 -5.8014393e-08 5.6216267e-08 -1.3855892e-07 -9.1700522e-08 -0.0065735738 0 21787700 -0.0065735741 -0.0065735741 -5.7853166e-08 5.6145797e-08 -1.3830919e-07 -9.1396109e-08 -0.0065735741 0 21787800 -0.0065735745 -0.0065735745 -5.7692407e-08 5.6071139e-08 -1.3805339e-07 -9.1094973e-08 -0.0065735745 0 21787900 -0.0065735749 -0.0065735749 -5.7532126e-08 5.5992453e-08 -1.3779182e-07 -9.0797016e-08 -0.0065735749 0 21788000 -0.0065735752 -0.0065735752 -5.7372331e-08 5.5909922e-08 -1.3752473e-07 -9.050219e-08 -0.0065735752 0 21788100 -0.0065735756 -0.0065735756 -5.7213034e-08 5.5823689e-08 -1.3725238e-07 -9.0210407e-08 -0.0065735756 0 21788200 -0.006573576 -0.006573576 -5.7054248e-08 5.5733926e-08 -1.3697504e-07 -8.992163e-08 -0.006573576 0 21788300 -0.0065735763 -0.0065735763 -5.6895958e-08 5.5640797e-08 -1.3669292e-07 -8.9635756e-08 -0.0065735763 0 21788400 -0.0065735767 -0.0065735767 -5.6738199e-08 5.5544416e-08 -1.3640627e-07 -8.9352747e-08 -0.0065735767 0 21788500 -0.0065735771 -0.0065735771 -5.6580975e-08 5.544494e-08 -1.3611531e-07 -8.9072552e-08 -0.0065735771 0 21788600 -0.0065735774 -0.0065735774 -5.6424282e-08 5.5342504e-08 -1.3582026e-07 -8.8795085e-08 -0.0065735774 0 21788700 -0.0065735778 -0.0065735778 -5.6268132e-08 5.5237247e-08 -1.3552132e-07 -8.8520319e-08 -0.0065735778 0 21788800 -0.0065735782 -0.0065735782 -5.611253e-08 5.512929e-08 -1.3521871e-07 -8.8248168e-08 -0.0065735782 0 21788900 -0.0065735785 -0.0065735785 -5.5957481e-08 5.5018754e-08 -1.349126e-07 -8.7978602e-08 -0.0065735785 0 21789000 -0.0065735789 -0.0065735789 -5.5802999e-08 5.4905763e-08 -1.3460319e-07 -8.7711574e-08 -0.0065735789 0 21789100 -0.0065735792 -0.0065735792 -5.5649081e-08 5.4790425e-08 -1.3429065e-07 -8.7447015e-08 -0.0065735792 0 21789200 -0.0065735796 -0.0065735796 -5.5495736e-08 5.4672851e-08 -1.3397518e-07 -8.7184881e-08 -0.0065735796 0 21789300 -0.0065735799 -0.0065735799 -5.5342966e-08 5.4553151e-08 -1.3365692e-07 -8.6925131e-08 -0.0065735799 0 21789400 -0.0065735803 -0.0065735803 -5.5190768e-08 5.4431427e-08 -1.3333604e-07 -8.666769e-08 -0.0065735803 0 21789500 -0.0065735807 -0.0065735807 -5.5039166e-08 5.4307779e-08 -1.330127e-07 -8.6412574e-08 -0.0065735807 0 21789600 -0.006573581 -0.006573581 -5.4888157e-08 5.4182295e-08 -1.3268707e-07 -8.6159692e-08 -0.006573581 0 21789700 -0.0065735814 -0.0065735814 -5.4737733e-08 5.4055073e-08 -1.3235926e-07 -8.5909009e-08 -0.0065735814 0 21789800 -0.0065735817 -0.0065735817 -5.4587903e-08 5.3926209e-08 -1.3202943e-07 -8.5660485e-08 -0.0065735817 0 21789900 -0.0065735821 -0.0065735821 -5.4438671e-08 5.3795782e-08 -1.3169771e-07 -8.5414083e-08 -0.0065735821 0 21790000 -0.0065735824 -0.0065735824 -5.429004e-08 5.3663876e-08 -1.3136423e-07 -8.5169761e-08 -0.0065735824 0 21790100 -0.0065735828 -0.0065735828 -5.4142015e-08 5.353057e-08 -1.3102913e-07 -8.4927485e-08 -0.0065735828 0 21790200 -0.0065735831 -0.0065735831 -5.3994594e-08 5.3395946e-08 -1.3069252e-07 -8.4687214e-08 -0.0065735831 0 21790300 -0.0065735834 -0.0065735834 -5.3847785e-08 5.326007e-08 -1.303545e-07 -8.4448922e-08 -0.0065735834 0 21790394 -0.0065735838 -0.0065735838 -5.3710335e-08 5.3131279e-08 -1.300356e-07 -8.4226683e-08 -0.0065735838 0 Loop time of 44.0626 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657354028099 -0.00657358376949 -0.00657358377293 Force two-norm initial, final = 1.88818e-05 1.85547e-06 Force max component initial, final = 1.32791e-05 3.39522e-07 Final line search alpha, max atom move = 1 3.39522e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.857 | 39.857 | 39.857 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80321 | 0.80321 | 0.80321 | 0.0 | 1.82 Output | 0.0032763 | 0.0032763 | 0.0032763 | 0.0 | 0.01 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.25 Other | | 3.29 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21790394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21790394 -0.0065719223 -0.0065719223 0.0022002129 0.0044465115 -0.0045284075 0.0066825345 -0.0065719223 0 21790400 -0.0065719248 -0.0065719248 0.00092170539 0.0026475674 -0.0036306137 0.0037481625 -0.0065719248 0 21790500 -0.0065719283 -0.0065719283 -3.4533544e-08 6.332644e-06 -6.7090936e-06 2.7284901e-07 -0.0065719283 0 21790600 -0.0065719299 -0.0065719299 -3.070911e-08 -1.3883021e-06 2.0936178e-06 -7.974431e-07 -0.0065719299 0 21790700 -0.0065719313 -0.0065719313 -2.6053681e-08 -1.3674804e-06 2.0538042e-06 -7.6448488e-07 -0.0065719313 0 21790800 -0.0065719328 -0.0065719328 -2.1816649e-08 -1.3255804e-06 1.9936019e-06 -7.3347141e-07 -0.0065719328 0 21790900 -0.0065719341 -0.0065719341 -1.7967118e-08 -1.2850524e-06 1.9351989e-06 -7.0404789e-07 -0.0065719341 0 21791000 -0.0065719354 -0.0065719354 -1.4476323e-08 -1.2459031e-06 1.8785949e-06 -6.7612078e-07 -0.0065719354 0 21791100 -0.0065719366 -0.0065719366 -1.1317493e-08 -1.2080798e-06 1.8237318e-06 -6.4960448e-07 -0.0065719366 0 21791200 -0.0065719378 -0.0065719378 -8.4657397e-09 -1.1715322e-06 1.7705536e-06 -6.2441866e-07 -0.0065719378 0 21791300 -0.0065719389 -0.0065719389 -5.8979323e-09 -1.1362117e-06 1.7190058e-06 -6.0048792e-07 -0.0065719389 0 21791400 -0.00657194 -0.00657194 -3.5925628e-09 -1.1020722e-06 1.669036e-06 -5.7774148e-07 -0.00657194 0 21791500 -0.006571941 -0.006571941 -1.5296275e-09 -1.0690695e-06 1.6205934e-06 -5.5611285e-07 -0.006571941 0 21791600 -0.006571942 -0.006571942 3.094429e-10 -1.0371609e-06 1.5736289e-06 -5.3553961e-07 -0.006571942 0 21791700 -0.0065719429 -0.0065719429 1.941931e-09 -1.006306e-06 1.5280949e-06 -5.159631e-07 -0.0065719429 0 21791800 -0.0065719438 -0.0065719438 3.3838698e-09 -9.7646586e-07 1.4839457e-06 -4.9732821e-07 -0.0065719438 0 21791900 -0.0065719446 -0.0065719446 4.6501797e-09 -9.4760308e-07 1.4411367e-06 -4.7958313e-07 -0.0065719446 0 21792000 -0.0065719455 -0.0065719455 5.754699e-09 -9.1968193e-07 1.3996252e-06 -4.6267917e-07 -0.0065719455 0 21792100 -0.0065719462 -0.0065719462 6.710293e-09 -8.9266811e-07 1.3593695e-06 -4.4657055e-07 -0.0065719462 0 21792200 -0.006571947 -0.006571947 7.5289109e-09 -8.665287e-07 1.3203296e-06 -4.3121421e-07 -0.006571947 0 21792300 -0.0065719477 -0.0065719477 8.2216326e-09 -8.4123218e-07 1.2824667e-06 -4.1656962e-07 -0.0065719477 0 21792400 -0.0065719484 -0.0065719484 8.7987468e-09 -8.1674825e-07 1.2457432e-06 -4.0259869e-07 -0.0065719484 0 21792500 -0.0065719491 -0.0065719491 9.269817e-09 -7.9304783e-07 1.2101228e-06 -3.8926553e-07 -0.0065719491 0 21792600 -0.0065719497 -0.0065719497 9.6436865e-09 -7.7010304e-07 1.1755705e-06 -3.7653639e-07 -0.0065719497 0 21792700 -0.0065719504 -0.0065719504 9.9285954e-09 -7.4788707e-07 1.1420523e-06 -3.6437944e-07 -0.0065719504 0 21792800 -0.006571951 -0.006571951 1.0132154e-08 -7.2637419e-07 1.1095354e-06 -3.5276474e-07 -0.006571951 0 21792900 -0.0065719516 -0.0065719516 1.0261431e-08 -7.0553967e-07 1.077988e-06 -3.4166408e-07 -0.0065719516 0 21793000 -0.0065719521 -0.0065719521 1.0322975e-08 -6.8535977e-07 1.0473796e-06 -3.3105087e-07 -0.0065719521 0 21793100 -0.0065719527 -0.0065719527 1.0322861e-08 -6.6581164e-07 1.0176803e-06 -3.2090004e-07 -0.0065719527 0 21793200 -0.0065719532 -0.0065719532 1.02667e-08 -6.4687336e-07 9.8886143e-07 -3.1118797e-07 -0.0065719532 0 21793300 -0.0065719537 -0.0065719537 1.0159709e-08 -6.2852381e-07 9.6089529e-07 -3.0189236e-07 -0.0065719537 0 21793400 -0.0065719542 -0.0065719542 1.0006704e-08 -6.107427e-07 9.33755e-07 -2.9299219e-07 -0.0065719542 0 21793500 -0.0065719547 -0.0065719547 9.8121227e-09 -5.9351055e-07 9.0741456e-07 -2.8446764e-07 -0.0065719547 0 21793600 -0.0065719551 -0.0065719551 9.5801151e-09 -5.7680854e-07 8.8184886e-07 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-1.055791e-07 1.4692275e-07 -8.2214726e-08 -0.0065719724 0 21800000 -0.0065719726 -0.0065719726 -1.3837349e-08 -1.028253e-07 1.4256513e-07 -8.1251876e-08 -0.0065719726 0 21800100 -0.0065719728 -0.0065719728 -1.4045974e-08 -1.0014038e-07 1.3831626e-07 -8.0313807e-08 -0.0065719728 0 21800200 -0.0065719729 -0.0065719729 -1.4249639e-08 -9.7522345e-08 1.3417314e-07 -7.9399711e-08 -0.0065719729 0 21800300 -0.0065719731 -0.0065719731 -1.444846e-08 -9.4969359e-08 1.301328e-07 -7.8508823e-08 -0.0065719731 0 21800394 -0.0065719733 -0.0065719733 -1.4631011e-08 -9.2627206e-08 1.2642607e-07 -7.7691896e-08 -0.0065719733 0 Loop time of 45.3245 on 1 procs for 10000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657192231006 -0.00657197331756 -0.00657197331948 Force two-norm initial, final = 2.46665e-05 1.3853e-06 Force max component initial, final = 1.76296e-05 2.49565e-07 Final line search alpha, max atom move = 1 2.49565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.857 | 40.857 | 40.857 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1293 | 1.1293 | 1.1293 | 0.0 | 2.49 Output | 0.0033617 | 0.0033617 | 0.0033617 | 0.0 | 0.01 Modify | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.28 Other | | 3.205 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21800394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21800394 -0.0065687607 -0.0065687607 0.004212036 0.0034446141 -0.0038398636 0.013031358 -0.0065687607 0 21800400 -0.0065687663 -0.0065687663 0.0017656201 0.0015118967 -0.0035436764 0.0073286401 -0.0065687663 0 21800500 -0.0065687759 -0.0065687759 -1.600441e-07 1.4184624e-06 -1.1446369e-06 -7.5395786e-07 -0.0065687759 0 21800600 -0.0065687819 -0.0065687819 -1.386948e-07 -3.5559604e-06 6.1714421e-06 -3.031566e-06 -0.0065687819 0 21800700 -0.0065687876 -0.0065687876 -1.1624909e-07 -3.4588422e-06 6.0083255e-06 -2.8982306e-06 -0.0065687876 0 21800800 -0.006568793 -0.006568793 -9.5682962e-08 -3.3496332e-06 5.8342797e-06 -2.7716953e-06 -0.006568793 0 21800900 -0.006568798 -0.006568798 -7.685419e-08 -3.2445315e-06 5.6659145e-06 -2.6519455e-06 -0.006568798 0 21801000 -0.0065688029 -0.0065688029 -5.9632882e-08 -3.1433982e-06 5.5030693e-06 -2.5385698e-06 -0.0065688029 0 21801100 -0.0065688074 -0.0065688074 -4.3898561e-08 -3.0460586e-06 5.3455481e-06 -2.4311851e-06 -0.0065688074 0 21801200 -0.0065688118 -0.0065688118 -2.9539482e-08 -2.952347e-06 5.1931619e-06 -2.3294334e-06 -0.0065688118 0 21801300 -0.0065688159 -0.0065688159 -1.6452023e-08 -2.8621057e-06 5.0457292e-06 -2.2329796e-06 -0.0065688159 0 21801400 -0.0065688198 -0.0065688198 -4.5400607e-09 -2.7751851e-06 4.9030752e-06 -2.1415102e-06 -0.0065688198 0 21801500 -0.0065688235 -0.0065688235 6.2855512e-09 -2.6914431e-06 4.7650316e-06 -2.0547319e-06 -0.0065688235 0 21801600 -0.006568827 -0.006568827 1.6107477e-08 -2.6107445e-06 4.6314368e-06 -1.9723699e-06 -0.006568827 0 21801700 -0.0065688303 -0.0065688303 2.5002369e-08 -2.5329607e-06 4.5021348e-06 -1.894167e-06 -0.0065688303 0 21801800 -0.0065688335 -0.0065688335 3.3041334e-08 -2.4579694e-06 4.3769758e-06 -1.8198824e-06 -0.0065688335 0 21801900 -0.0065688365 -0.0065688365 4.0290269e-08 -2.3856542e-06 4.2558155e-06 -1.7492904e-06 -0.0065688365 0 21802000 -0.0065688394 -0.0065688394 4.6810288e-08 -2.3159044e-06 4.1385147e-06 -1.6821794e-06 -0.0065688394 0 21802100 -0.0065688421 -0.0065688421 5.2658044e-08 -2.2486144e-06 4.0249398e-06 -1.6183512e-06 -0.0065688421 0 21802200 -0.0065688447 -0.0065688447 5.7886056e-08 -2.1836837e-06 3.9149619e-06 -1.55762e-06 -0.0065688447 0 21802300 -0.0065688472 -0.0065688472 6.254301e-08 -2.1210165e-06 3.8084567e-06 -1.4998113e-06 -0.0065688472 0 21802400 -0.0065688496 -0.0065688496 6.6674015e-08 -2.0605213e-06 3.7053049e-06 -1.4447616e-06 -0.0065688496 0 21802500 -0.0065688518 -0.0065688518 7.0320881e-08 -2.0021112e-06 3.6053913e-06 -1.3923175e-06 -0.0065688518 0 21802600 -0.006568854 -0.006568854 7.352236e-08 -1.9457029e-06 3.5086049e-06 -1.3423349e-06 -0.006568854 0 21802700 -0.006568856 -0.006568856 7.6314333e-08 -1.8912172e-06 3.4148388e-06 -1.2946786e-06 -0.006568856 0 21802800 -0.006568858 -0.006568858 7.8730063e-08 -1.8385784e-06 3.32399e-06 -1.2492214e-06 -0.006568858 0 21802900 -0.0065688599 -0.0065688599 8.0800328e-08 -1.7877141e-06 3.2359593e-06 -1.2058442e-06 -0.0065688599 0 21803000 -0.0065688617 -0.0065688617 8.255366e-08 -1.7385554e-06 3.1506512e-06 -1.1644348e-06 -0.0065688617 0 21803100 -0.0065688634 -0.0065688634 8.4016467e-08 -1.6910361e-06 3.0679733e-06 -1.1248877e-06 -0.0065688634 0 21803200 -0.0065688651 -0.0065688651 8.5213179e-08 -1.6450933e-06 2.9878368e-06 -1.0871039e-06 -0.0065688651 0 21803300 -0.0065688667 -0.0065688667 8.6166426e-08 -1.6006666e-06 2.9101561e-06 -1.0509902e-06 -0.0065688667 0 21803400 -0.0065688682 -0.0065688682 8.6897141e-08 -1.5576984e-06 2.8348486e-06 -1.0164588e-06 -0.0065688682 0 21803500 -0.0065688696 -0.0065688696 8.7424692e-08 -1.5161335e-06 2.7618347e-06 -9.8342715e-07 -0.0065688696 0 21803600 -0.006568871 -0.006568871 8.7766977e-08 -1.475919e-06 2.6910376e-06 -9.5181766e-07 -0.006568871 0 21803700 -0.0065688724 -0.0065688724 8.7940574e-08 -1.4370046e-06 2.6223834e-06 -9.2155712e-07 -0.0065688724 0 21803800 -0.0065688737 -0.0065688737 8.7960783e-08 -1.3993417e-06 2.5558006e-06 -8.9257659e-07 -0.0065688737 0 21803900 -0.0065688749 -0.0065688749 8.7841754e-08 -1.362884e-06 2.4912204e-06 -8.6481116e-07 -0.0065688749 0 21804000 -0.0065688761 -0.0065688761 8.7596551e-08 -1.3275871e-06 2.4285764e-06 -8.3819958e-07 -0.0065688761 0 21804100 -0.0065688773 -0.0065688773 8.723725e-08 -1.2934086e-06 2.3678045e-06 -8.1268414e-07 -0.0065688773 0 21804200 -0.0065688784 -0.0065688784 8.6774984e-08 -1.2603076e-06 2.308843e-06 -7.8821041e-07 -0.0065688784 0 21804300 -0.0065688794 -0.0065688794 8.6220031e-08 -1.2282451e-06 2.2516322e-06 -7.6472702e-07 -0.0065688794 0 21804400 -0.0065688805 -0.0065688805 8.5581872e-08 -1.1971835e-06 2.1961146e-06 -7.4218551e-07 -0.0065688805 0 21804500 -0.0065688815 -0.0065688815 8.4869267e-08 -1.1670869e-06 2.1422348e-06 -7.2054008e-07 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-0.0065688891 0 21805500 -0.0065688898 -0.0065688898 7.5139301e-08 -9.1225117e-07 1.6826067e-06 -5.4493764e-07 -0.0065688898 0 21805600 -0.0065688905 -0.0065688905 7.401997e-08 -8.9077072e-07 1.6435877e-06 -5.307571e-07 -0.0065688905 0 21805700 -0.0065688912 -0.0065688912 7.2889621e-08 -8.699208e-07 1.6056736e-06 -5.170839e-07 -0.0065688912 0 21805800 -0.0065688918 -0.0065688918 7.1751114e-08 -8.4968007e-07 1.5688291e-06 -5.0389569e-07 -0.0065688918 0 21805900 -0.0065688924 -0.0065688924 7.0607058e-08 -8.30028e-07 1.5330205e-06 -4.9117128e-07 -0.0065688924 0 21806000 -0.0065688931 -0.0065688931 6.9459825e-08 -8.1094484e-07 1.4982149e-06 -4.7889054e-07 -0.0065688931 0 21806100 -0.0065688937 -0.0065688937 6.8311588e-08 -7.9241156e-07 1.4643807e-06 -4.6703439e-07 -0.0065688937 0 21806200 -0.0065688942 -0.0065688942 6.7164287e-08 -7.7440988e-07 1.4314874e-06 -4.5558468e-07 -0.0065688942 0 21806300 -0.0065688948 -0.0065688948 6.6019702e-08 -7.5692218e-07 1.3995055e-06 -4.445242e-07 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-0.006568903 0 21808200 -0.0065689033 -0.0065689033 4.6185664e-08 -5.0302854e-07 9.3219255e-07 -2.9060703e-07 -0.0065689033 0 21808300 -0.0065689037 -0.0065689037 4.5280566e-08 -4.9295753e-07 9.1354554e-07 -2.8474631e-07 -0.0065689037 0 21808400 -0.0065689041 -0.0065689041 4.4390775e-08 -4.831475e-07 8.9537409e-07 -2.7905427e-07 -0.0065689041 0 21808500 -0.0065689044 -0.0065689044 4.351625e-08 -4.7359051e-07 8.7766409e-07 -2.7352483e-07 -0.0065689044 0 21808600 -0.0065689047 -0.0065689047 4.265696e-08 -4.6427887e-07 8.6040194e-07 -2.681522e-07 -0.0065689047 0 21808700 -0.0065689051 -0.0065689051 4.181282e-08 -4.5520516e-07 8.4357445e-07 -2.6293083e-07 -0.0065689051 0 21808800 -0.0065689054 -0.0065689054 4.0983769e-08 -4.4636222e-07 8.2716888e-07 -2.5785536e-07 -0.0065689054 0 21808900 -0.0065689057 -0.0065689057 4.016967e-08 -4.3774312e-07 8.1117286e-07 -2.5292073e-07 -0.0065689057 0 21809000 -0.006568906 -0.006568906 3.9370425e-08 -4.2934116e-07 7.9557443e-07 -2.48122e-07 -0.006568906 0 21809100 -0.0065689063 -0.0065689063 3.8585886e-08 -4.2114986e-07 7.8036206e-07 -2.4345454e-07 -0.0065689063 0 21809200 -0.0065689066 -0.0065689066 3.7815901e-08 -4.1316298e-07 7.6552451e-07 -2.3891382e-07 -0.0065689066 0 21809300 -0.0065689069 -0.0065689069 3.7060316e-08 -4.0537446e-07 7.5105096e-07 -2.3449556e-07 -0.0065689069 0 21809400 -0.0065689072 -0.0065689072 3.6318952e-08 -3.9777847e-07 7.369309e-07 -2.3019558e-07 -0.0065689072 0 21809500 -0.0065689075 -0.0065689075 3.5591631e-08 -3.9036933e-07 7.2315417e-07 -2.2600995e-07 -0.0065689075 0 21809600 -0.0065689078 -0.0065689078 3.4878176e-08 -3.8314158e-07 7.0971094e-07 -2.2193483e-07 -0.0065689078 0 21809700 -0.0065689081 -0.0065689081 3.4178377e-08 -3.7608994e-07 6.9659165e-07 -2.1796658e-07 -0.0065689081 0 21809800 -0.0065689083 -0.0065689083 3.3492038e-08 -3.6920928e-07 6.8378708e-07 -2.1410168e-07 -0.0065689083 0 21809900 -0.0065689086 -0.0065689086 3.2818962e-08 -3.6249466e-07 6.7128828e-07 -2.1033674e-07 -0.0065689086 0 21810000 -0.0065689089 -0.0065689089 3.2158944e-08 -3.5594127e-07 6.5908662e-07 -2.0666852e-07 -0.0065689089 0 21810100 -0.0065689091 -0.0065689091 3.151176e-08 -3.4954449e-07 6.4717368e-07 -2.030939e-07 -0.0065689091 0 21810200 -0.0065689094 -0.0065689094 3.0877204e-08 -3.4329984e-07 6.3554134e-07 -1.9960989e-07 -0.0065689094 0 21810300 -0.0065689096 -0.0065689096 3.0255048e-08 -3.3720297e-07 6.2418172e-07 -1.9621361e-07 -0.0065689096 0 21810394 -0.0065689099 -0.0065689099 2.9681354e-08 -3.3160289e-07 6.1374554e-07 -1.9309859e-07 -0.0065689099 0 Loop time of 46.4854 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656876067623 -0.00656890986029 -0.00656890986275 Force two-norm initial, final = 3.78724e-05 1.56936e-06 Force max component initial, final = 3.43833e-05 2.98572e-07 Final line search alpha, max atom move = 1 2.98572e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.049 | 42.049 | 42.049 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1747 | 1.1747 | 1.1747 | 0.0 | 2.53 Output | 0.019662 | 0.019662 | 0.019662 | 0.0 | 0.04 Modify | 0.031108 | 0.031108 | 0.031108 | 0.0 | 0.07 Other | | 3.211 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21810394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21810394 -0.0065643196 -0.0065643196 0.00601791 0.0021594292 -0.0030007715 0.018895072 -0.0065643196 0 21810400 -0.0065643303 -0.0065643303 0.0025236123 0.00023187952 -0.0032980833 0.010637041 -0.0065643303 0 21810500 -0.0065643498 -0.0065643498 -2.6381566e-07 -2.9347078e-06 5.8018123e-06 -3.6585515e-06 -0.0065643498 0 21810600 -0.006564363 -0.006564363 -2.2074958e-07 -4.8816449e-06 1.1180478e-05 -6.9610816e-06 -0.006564363 0 21810700 -0.0065643756 -0.0065643756 -1.7444465e-07 -4.7240652e-06 1.0853121e-05 -6.6523897e-06 -0.0065643756 0 21810800 -0.0065643874 -0.0065643874 -1.3227132e-07 -4.5641638e-06 1.0527078e-05 -6.3597282e-06 -0.0065643874 0 21810900 -0.0065643986 -0.0065643986 -9.39029e-08 -4.4110222e-06 1.021253e-05 -6.0832167e-06 -0.0065643986 0 21811000 -0.0065644092 -0.0065644092 -5.9038397e-08 -4.2643255e-06 9.9090511e-06 -5.8218408e-06 -0.0065644092 0 21811100 -0.0065644192 -0.0065644192 -2.7399916e-08 -4.1237517e-06 9.6162077e-06 -5.5746558e-06 -0.0065644192 0 21811200 -0.0065644287 -0.0065644287 1.2691382e-09 -3.9889974e-06 9.3335857e-06 -5.3407809e-06 -0.0065644287 0 21811300 -0.0065644377 -0.0065644377 2.7205692e-08 -3.8597765e-06 9.0607887e-06 -5.1193951e-06 -0.0065644377 0 21811400 -0.0065644463 -0.0065644463 5.0628525e-08 -3.7358193e-06 8.7974371e-06 -4.9097322e-06 -0.0065644463 0 21811500 -0.0065644544 -0.0065644544 7.1739614e-08 -3.6168713e-06 8.5431678e-06 -4.7110776e-06 -0.0065644544 0 21811600 -0.0065644621 -0.0065644621 9.072546e-08 -3.5026923e-06 8.2976326e-06 -4.5227639e-06 -0.0065644621 0 21811700 -0.0065644694 -0.0065644694 1.0775823e-07 -3.3930554e-06 8.0604985e-06 -4.3441684e-06 -0.0065644694 0 21811800 -0.0065644764 -0.0065644764 1.2299688e-07 -3.2877461e-06 7.831446e-06 -4.1747093e-06 -0.0065644764 0 21811900 -0.0065644831 -0.0065644831 1.3658812e-07 -3.1865618e-06 7.6101692e-06 -4.013843e-06 -0.0065644831 0 21812000 -0.0065644894 -0.0065644894 1.486674e-07 -3.089311e-06 7.3963747e-06 -3.8610616e-06 -0.0065644894 0 21812100 -0.0065644954 -0.0065644954 1.5935972e-07 -2.9958122e-06 7.1897816e-06 -3.7158901e-06 -0.0065644954 0 21812200 -0.0065645011 -0.0065645011 1.6878045e-07 -2.905894e-06 6.99012e-06 -3.5778847e-06 -0.0065645011 0 21812300 -0.0065645066 -0.0065645066 1.7703603e-07 -2.8193937e-06 6.7971315e-06 -3.4466297e-06 -0.0065645066 0 21812400 -0.0065645119 -0.0065645119 1.842247e-07 -2.7361574e-06 6.610568e-06 -3.3217365e-06 -0.0065645119 0 21812500 -0.0065645169 -0.0065645169 1.9043705e-07 -2.6560392e-06 6.4301915e-06 -3.2028412e-06 -0.0065645169 0 21812600 -0.0065645216 -0.0065645216 1.9575668e-07 -2.5789007e-06 6.2557737e-06 -3.089603e-06 -0.0065645216 0 21812700 -0.0065645262 -0.0065645262 2.0026066e-07 -2.5046108e-06 6.0870955e-06 -2.9817027e-06 -0.0065645262 0 21812800 -0.0065645306 -0.0065645306 2.0402008e-07 -2.4330449e-06 5.9239464e-06 -2.8788412e-06 -0.0065645306 0 21812900 -0.0065645348 -0.0065645348 2.0710047e-07 -2.3640848e-06 5.7661244e-06 -2.7807382e-06 -0.0065645348 0 21813000 -0.0065645388 -0.0065645388 2.0956222e-07 -2.2976182e-06 5.6134357e-06 -2.6871308e-06 -0.0065645388 0 21813100 -0.0065645427 -0.0065645427 2.1146099e-07 -2.2335385e-06 5.4656939e-06 -2.5977724e-06 -0.0065645427 0 21813200 -0.0065645464 -0.0065645464 2.1284808e-07 -2.1717443e-06 5.3227202e-06 -2.5124317e-06 -0.0065645464 0 21813300 -0.0065645499 -0.0065645499 2.1377069e-07 -2.1121391e-06 5.1843426e-06 -2.4308914e-06 -0.0065645499 0 21813400 -0.0065645533 -0.0065645533 2.1427234e-07 -2.0546314e-06 5.050396e-06 -2.3529476e-06 -0.0065645533 0 21813500 -0.0065645566 -0.0065645566 2.1439304e-07 -1.9991339e-06 4.9207218e-06 -2.2784088e-06 -0.0065645566 0 21813600 -0.0065645598 -0.0065645598 2.1416964e-07 -1.9455635e-06 4.7951673e-06 -2.2070949e-06 -0.0065645598 0 21813700 -0.0065645628 -0.0065645628 2.1363602e-07 -1.8938412e-06 4.6735861e-06 -2.1388369e-06 -0.0065645628 0 21813800 -0.0065645657 -0.0065645657 2.1282337e-07 -1.8438916e-06 4.5558372e-06 -2.0734755e-06 -0.0065645657 0 21813900 -0.0065645685 -0.0065645685 2.1176031e-07 -1.7956429e-06 4.441785e-06 -2.0108611e-06 -0.0065645685 0 21814000 -0.0065645713 -0.0065645713 2.1047317e-07 -1.7490268e-06 4.3312993e-06 -1.9508529e-06 -0.0065645713 0 21814100 -0.0065645739 -0.0065645739 2.0898611e-07 -1.7039781e-06 4.2242547e-06 -1.8933183e-06 -0.0065645739 0 21814200 -0.0065645764 -0.0065645764 2.0732132e-07 -1.6604343e-06 4.1205307e-06 -1.8381324e-06 -0.0065645764 0 21814300 -0.0065645789 -0.0065645789 2.0549916e-07 -1.6183363e-06 4.0200115e-06 -1.7851777e-06 -0.0065645789 0 21814400 -0.0065645812 -0.0065645812 2.0353827e-07 -1.5776273e-06 3.9225853e-06 -1.7343432e-06 -0.0065645812 0 21814500 -0.0065645835 -0.0065645835 2.0145577e-07 -1.5382531e-06 3.8281449e-06 -1.6855245e-06 -0.0065645835 0 21814600 -0.0065645857 -0.0065645857 1.9926729e-07 -1.5001621e-06 3.736587e-06 -1.638623e-06 -0.0065645857 0 21814700 -0.0065645879 -0.0065645879 1.9698718e-07 -1.4633049e-06 3.6478121e-06 -1.5935457e-06 -0.0065645879 0 21814800 -0.0065645899 -0.0065645899 1.9462853e-07 -1.4276342e-06 3.5617247e-06 -1.5502049e-06 -0.0065645899 0 21814900 -0.0065645919 -0.0065645919 1.922033e-07 -1.393105e-06 3.4782325e-06 -1.5085176e-06 -0.0065645919 0 21815000 -0.0065645939 -0.0065645939 1.8972241e-07 -1.3596741e-06 3.3972469e-06 -1.4684056e-06 -0.0065645939 0 21815100 -0.0065645958 -0.0065645958 1.8719581e-07 -1.3273002e-06 3.3186825e-06 -1.4297949e-06 -0.0065645958 0 21815200 -0.0065645976 -0.0065645976 1.8463258e-07 -1.2959437e-06 3.2424571e-06 -1.3926156e-06 -0.0065645976 0 21815300 -0.0065645994 -0.0065645994 1.8204096e-07 -1.265567e-06 3.1684915e-06 -1.3568017e-06 -0.0065645994 0 21815400 -0.0065646011 -0.0065646011 1.7942845e-07 -1.2361337e-06 3.0967094e-06 -1.3222904e-06 -0.0065646011 0 21815500 -0.0065646028 -0.0065646028 1.7680183e-07 -1.2076093e-06 3.0270373e-06 -1.2890226e-06 -0.0065646028 0 21815600 -0.0065646044 -0.0065646044 1.7416727e-07 -1.1799604e-06 2.9594045e-06 -1.2569423e-06 -0.0065646044 0 21815700 -0.006564606 -0.006564606 1.7153034e-07 -1.1531554e-06 2.8937428e-06 -1.2259964e-06 -0.006564606 0 21815800 -0.0065646075 -0.0065646075 1.6889606e-07 -1.1271636e-06 2.8299864e-06 -1.1961346e-06 -0.0065646075 0 21815900 -0.006564609 -0.006564609 1.6626896e-07 -1.1019559e-06 2.768072e-06 -1.1673092e-06 -0.006564609 0 21816000 -0.0065646105 -0.0065646105 1.636531e-07 -1.0775042e-06 2.7079386e-06 -1.1394751e-06 -0.0065646105 0 21816100 -0.0065646119 -0.0065646119 1.6105214e-07 -1.0537816e-06 2.6495273e-06 -1.1125893e-06 -0.0065646119 0 21816200 -0.0065646133 -0.0065646133 1.5846932e-07 -1.0307623e-06 2.5927815e-06 -1.0866112e-06 -0.0065646133 0 21816300 -0.0065646147 -0.0065646147 1.5590755e-07 -1.0084216e-06 2.5376464e-06 -1.0615022e-06 -0.0065646147 0 21816400 -0.006564616 -0.006564616 1.5336941e-07 -9.8673568e-07 2.4840694e-06 -1.0372255e-06 -0.006564616 0 21816500 -0.0065646173 -0.0065646173 1.5085717e-07 -9.6568176e-07 2.4319996e-06 -1.0137464e-06 -0.0065646173 0 21816600 -0.0065646185 -0.0065646185 1.4837282e-07 -9.4523792e-07 2.3813881e-06 -9.9103166e-07 -0.0065646185 0 21816700 -0.0065646198 -0.0065646198 1.4591814e-07 -9.2538311e-07 2.3321874e-06 -9.6904988e-07 -0.0065646198 0 21816800 -0.006564621 -0.006564621 1.4349461e-07 -9.0609713e-07 2.2843521e-06 -9.4777111e-07 -0.006564621 0 21816900 -0.0065646221 -0.0065646221 1.4110357e-07 -8.8736053e-07 2.2378381e-06 -9.2716685e-07 -0.0065646221 0 21817000 -0.0065646233 -0.0065646233 1.3874611e-07 -8.6915466e-07 2.192603e-06 -9.0721e-07 -0.0065646233 0 21817100 -0.0065646244 -0.0065646244 1.364232e-07 -8.5146157e-07 2.1486059e-06 -8.8787474e-07 -0.0065646244 0 21817200 -0.0065646255 -0.0065646255 1.3413559e-07 -8.3426398e-07 2.1058072e-06 -8.6913648e-07 -0.0065646255 0 21817300 -0.0065646265 -0.0065646265 1.3188392e-07 -8.1754532e-07 2.0641689e-06 -8.5097182e-07 -0.0065646265 0 21817400 -0.0065646276 -0.0065646276 1.2966871e-07 -8.0128962e-07 2.0236541e-06 -8.333584e-07 -0.0065646276 0 21817500 -0.0065646286 -0.0065646286 1.2749032e-07 -7.854815e-07 1.9842274e-06 -8.1627494e-07 -0.0065646286 0 21817600 -0.0065646296 -0.0065646296 1.2534902e-07 -7.7010621e-07 1.9458544e-06 -7.9970112e-07 -0.0065646296 0 21817700 -0.0065646306 -0.0065646306 1.2324499e-07 -7.5514949e-07 1.9085021e-06 -7.8361759e-07 -0.0065646306 0 21817800 -0.0065646316 -0.0065646316 1.211783e-07 -7.4059768e-07 1.8721384e-06 -7.6800584e-07 -0.0065646316 0 21817900 -0.0065646325 -0.0065646325 1.1914896e-07 -7.2643758e-07 1.8367327e-06 -7.5284822e-07 -0.0065646325 0 21818000 -0.0065646334 -0.0065646334 1.171569e-07 -7.1265649e-07 1.802255e-06 -7.3812784e-07 -0.0065646334 0 21818100 -0.0065646343 -0.0065646343 1.1520194e-07 -6.9924219e-07 1.7686766e-06 -7.2382863e-07 -0.0065646343 0 21818200 -0.0065646352 -0.0065646352 1.1328395e-07 -6.8618287e-07 1.7359698e-06 -7.0993511e-07 -0.0065646352 0 21818300 -0.0065646361 -0.0065646361 1.1140261e-07 -6.7346723e-07 1.7041077e-06 -6.9643263e-07 -0.0065646361 0 21818400 -0.0065646369 -0.0065646369 1.0955767e-07 -6.6108431e-07 1.6730644e-06 -6.8330705e-07 -0.0065646369 0 21818500 -0.0065646378 -0.0065646378 1.0774877e-07 -6.4902355e-07 1.6428148e-06 -6.7054491e-07 -0.0065646378 0 21818600 -0.0065646386 -0.0065646386 1.0597553e-07 -6.3727481e-07 1.6133347e-06 -6.5813332e-07 -0.0065646386 0 21818700 -0.0065646394 -0.0065646394 1.0423754e-07 -6.2582828e-07 1.5846008e-06 -6.4605992e-07 -0.0065646394 0 21818800 -0.0065646402 -0.0065646402 1.0253436e-07 -6.1467452e-07 1.5565905e-06 -6.343129e-07 -0.0065646402 0 21818900 -0.006564641 -0.006564641 1.0086554e-07 -6.0380441e-07 1.5292819e-06 -6.228809e-07 -0.006564641 0 21819000 -0.0065646417 -0.0065646417 9.9230582e-08 -5.9320918e-07 1.502654e-06 -6.1175308e-07 -0.0065646417 0 21819100 -0.0065646425 -0.0065646425 9.7628985e-08 -5.8288033e-07 1.4766863e-06 -6.0091904e-07 -0.0065646425 0 21819200 -0.0065646432 -0.0065646432 9.6060235e-08 -5.7280969e-07 1.4513592e-06 -5.903688e-07 -0.0065646432 0 21819300 -0.006564644 -0.006564644 9.4523792e-08 -5.6298936e-07 1.4266535e-06 -5.800928e-07 -0.006564644 0 21819400 -0.0065646447 -0.0065646447 9.3019129e-08 -5.5341171e-07 1.4025509e-06 -5.7008181e-07 -0.0065646447 0 21819500 -0.0065646454 -0.0065646454 9.1545684e-08 -5.440694e-07 1.3790335e-06 -5.6032706e-07 -0.0065646454 0 21819600 -0.0065646461 -0.0065646461 9.0102898e-08 -5.3495532e-07 1.3560841e-06 -5.5082009e-07 -0.0065646461 0 21819700 -0.0065646467 -0.0065646467 8.8690215e-08 -5.2606262e-07 1.333686e-06 -5.4155277e-07 -0.0065646467 0 21819800 -0.0065646474 -0.0065646474 8.7307071e-08 -5.1738466e-07 1.3118232e-06 -5.3251729e-07 -0.0065646474 0 21819900 -0.0065646481 -0.0065646481 8.5952894e-08 -5.0891507e-07 1.2904799e-06 -5.2370616e-07 -0.0065646481 0 21820000 -0.0065646487 -0.0065646487 8.4627129e-08 -5.0064765e-07 1.2696412e-06 -5.1511217e-07 -0.0065646487 0 21820100 -0.0065646493 -0.0065646493 8.3329202e-08 -4.9257644e-07 1.2492924e-06 -5.0672841e-07 -0.0065646493 0 21820200 -0.00656465 -0.00656465 8.2058546e-08 -4.8469567e-07 1.2294195e-06 -4.9854821e-07 -0.00656465 0 21820300 -0.0065646506 -0.0065646506 8.0814605e-08 -4.7699976e-07 1.2100087e-06 -4.9056516e-07 -0.0065646506 0 21820394 -0.0065646511 -0.0065646511 7.9669162e-08 -4.6992936e-07 1.1921722e-06 -4.8323536e-07 -0.0065646511 0 Loop time of 46.3449 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656431963414 -0.0065646511296 -0.0065646511356 Force two-norm initial, final = 5.22449e-05 2.4504e-06 Force max component initial, final = 4.98672e-05 6.14934e-07 Final line search alpha, max atom move = 1 6.14934e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.951 | 41.951 | 41.951 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9757 | 0.9757 | 0.9757 | 0.0 | 2.11 Output | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 0.01 Modify | 0.053253 | 0.053253 | 0.053253 | 0.0 | 0.11 Other | | 3.361 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21820394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21820394 -0.0065591992 -0.0065591992 0.0071721224 0.00063449585 -0.0024281069 0.023309978 -0.0065591992 0 21820400 -0.006559215 -0.006559215 0.003009512 -0.0010472393 -0.0030835362 0.013159312 -0.006559215 0 21820500 -0.0065592451 -0.0065592451 -1.3443929e-07 -4.8341461e-06 1.2147318e-05 -7.7164899e-06 -0.0065592451 0 21820600 -0.0065592658 -0.0065592658 -7.9493384e-08 -4.1667837e-06 1.5624017e-05 -1.1695713e-05 -0.0065592658 0 21820700 -0.0065592854 -0.0065592854 -1.7410266e-08 -4.013417e-06 1.5138868e-05 -1.1177681e-05 -0.0065592854 0 21820800 -0.0065593039 -0.0065593039 3.8463976e-08 -3.8643938e-06 1.4667095e-05 -1.068731e-05 -0.0065593039 0 21820900 -0.0065593214 -0.0065593214 8.8650101e-08 -3.7225171e-06 1.4212991e-05 -1.0224524e-05 -0.0065593214 0 21821000 -0.0065593379 -0.0065593379 1.3362979e-07 -3.5873875e-06 1.3775818e-05 -9.7875412e-06 -0.0065593379 0 21821100 -0.0065593536 -0.0065593536 1.7384565e-07 -3.4586217e-06 1.3354863e-05 -9.3747043e-06 -0.0065593536 0 21821200 -0.0065593685 -0.0065593685 2.0970442e-07 -3.3358613e-06 1.2949447e-05 -8.9844723e-06 -0.0065593685 0 21821300 -0.0065593826 -0.0065593826 2.4157984e-07 -3.218771e-06 1.2558923e-05 -8.6154123e-06 -0.0065593826 0 21821400 -0.0065593961 -0.0065593961 2.698153e-07 -3.1070371e-06 1.2182674e-05 -8.266191e-06 -0.0065593961 0 21821500 -0.0065594088 -0.0065594088 2.9472633e-07 -3.0003658e-06 1.1820113e-05 -7.9355678e-06 -0.0065594088 0 21821600 -0.0065594209 -0.0065594209 3.1660281e-07 -2.8984817e-06 1.1470677e-05 -7.6223871e-06 -0.0065594209 0 21821700 -0.0065594325 -0.0065594325 3.3571103e-07 -2.801127e-06 1.1133833e-05 -7.3255729e-06 -0.0065594325 0 21821800 -0.0065594434 -0.0065594434 3.522956e-07 -2.7080595e-06 1.0809069e-05 -7.0441224e-06 -0.0065594434 0 21821900 -0.0065594539 -0.0065594539 3.6658119e-07 -2.6190523e-06 1.0495897e-05 -6.7771008e-06 -0.0065594539 0 21822000 -0.0065594639 -0.0065594639 3.787741e-07 -2.5338921e-06 1.0193851e-05 -6.5236365e-06 -0.0065594639 0 21822100 -0.0065594734 -0.0065594734 3.8906376e-07 -2.4523788e-06 9.9024863e-06 -6.2829163e-06 -0.0065594734 0 21822200 -0.0065594825 -0.0065594825 3.9762408e-07 -2.3743242e-06 9.6213776e-06 -6.0541812e-06 -0.0065594825 0 21822300 -0.0065594912 -0.0065594912 4.0461468e-07 -2.2995512e-06 9.3501182e-06 -5.8367229e-06 -0.0065594912 0 21822400 -0.0065594995 -0.0065594995 4.1018205e-07 -2.2278937e-06 9.0883193e-06 -5.6298795e-06 -0.0065594995 0 21822500 -0.0065595075 -0.0065595075 4.1446057e-07 -2.1591948e-06 8.8356094e-06 -5.4330329e-06 -0.0065595075 0 21822600 -0.0065595151 -0.0065595151 4.1757351e-07 -2.0933071e-06 8.5916327e-06 -5.2456051e-06 -0.0065595151 0 21822700 -0.0065595225 -0.0065595225 4.196339e-07 -2.0300917e-06 8.3560491e-06 -5.0670557e-06 -0.0065595225 0 21822706 -0.0065595228 -0.0065595228 4.1971119e-07 -2.0269987e-06 8.3444844e-06 -5.0583521e-06 -0.0065595228 0 Loop time of 10.8046 on 1 procs for 2312 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00655919917807 -0.00655952282293 -0.00655952282293 Force two-norm initial, final = 6.3741e-05 8.45617e-06 Force max component initial, final = 6.15412e-05 2.72704e-06 Final line search alpha, max atom move = 0.5 1.36352e-06 Iterations, force evaluations = 2312 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7245 | 9.7245 | 9.7245 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22262 | 0.22262 | 0.22262 | 0.0 | 2.06 Output | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.01 Modify | 0.022941 | 0.022941 | 0.022941 | 0.0 | 0.21 Other | | 0.8338 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21822706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21822706 -0.0065530386 -0.0065530386 0.0085521942 -0.00044007453 -0.0015602903 0.027656947 -0.0065530386 0 21822800 -0.0065531224 -0.0065531224 -1.3459762e-06 -9.9219475e-06 2.2187064e-05 -1.6303045e-05 -0.0065531224 0 21822900 -0.006553175 -0.006553175 -1.1939763e-06 -2.9139102e-06 2.7388498e-05 -2.8056517e-05 -0.006553175 0 21823000 -0.0065532244 -0.0065532244 -1.0013196e-06 -2.750717e-06 2.6443455e-05 -2.6696697e-05 -0.0065532244 0 21823100 -0.006553271 -0.006553271 -8.2710632e-07 -2.603184e-06 2.553778e-05 -2.5415915e-05 -0.006553271 0 21823200 -0.0065533149 -0.0065533149 -6.6973275e-07 -2.4655807e-06 2.4670292e-05 -2.421391e-05 -0.0065533149 0 21823300 -0.0065533564 -0.0065533564 -5.2771427e-07 -2.3371488e-06 2.3839114e-05 -2.3085108e-05 -0.0065533564 0 21823400 -0.0065533955 -0.0065533955 -3.9969569e-07 -2.2171989e-06 2.304248e-05 -2.2024368e-05 -0.0065533955 0 21823500 -0.0065534325 -0.0065534325 -2.8443972e-07 -2.1050975e-06 2.2278722e-05 -2.1026944e-05 -0.0065534325 0 21823600 -0.0065534675 -0.0065534675 -1.8081658e-07 -2.0002626e-06 2.154627e-05 -2.0088457e-05 -0.0065534675 0 21823700 -0.0065535006 -0.0065535006 -8.7794459e-08 -1.9021588e-06 2.0843636e-05 -1.9204861e-05 -0.0065535006 0 21823800 -0.006553532 -0.006553532 -4.4309235e-09 -1.8102938e-06 2.0169417e-05 -1.8372416e-05 -0.006553532 0 21823900 -0.0065535618 -0.0065535618 7.0134898e-08 -1.7242141e-06 1.9522285e-05 -1.7587666e-05 -0.0065535618 0 21824000 -0.0065535901 -0.0065535901 1.3668948e-07 -1.6435023e-06 1.8900983e-05 -1.6847413e-05 -0.0065535901 0 21824100 -0.006553617 -0.006553617 1.9595135e-07 -1.5677736e-06 1.8304323e-05 -1.6148695e-05 -0.006553617 0 21824200 -0.0065536425 -0.0065536425 2.4857702e-07 -1.4966735e-06 1.7731176e-05 -1.5488771e-05 -0.0065536425 0 21824300 -0.0065536668 -0.0065536668 2.9516633e-07 -1.429875e-06 1.7180475e-05 -1.4865101e-05 -0.0065536668 0 21824400 -0.00655369 -0.00655369 3.3626741e-07 -1.3670761e-06 1.6651208e-05 -1.427533e-05 -0.00655369 0 21824500 -0.006553712 -0.006553712 3.7238104e-07 -1.3079983e-06 1.6142415e-05 -1.3717274e-05 -0.006553712 0 21824600 -0.0065537331 -0.0065537331 4.0396485e-07 -1.2523842e-06 1.5653183e-05 -1.3188905e-05 -0.0065537331 0 21824700 -0.0065537532 -0.0065537532 4.3143693e-07 -1.1999961e-06 1.5182648e-05 -1.2688341e-05 -0.0065537532 0 21824800 -0.0065537724 -0.0065537724 4.5517926e-07 -1.1506142e-06 1.4729988e-05 -1.2213836e-05 -0.0065537724 0 21824900 -0.0065537908 -0.0065537908 4.7554082e-07 -1.104035e-06 1.4294421e-05 -1.1763764e-05 -0.0065537908 0 21825000 -0.0065538084 -0.0065538084 4.9284039e-07 -1.0600706e-06 1.3875206e-05 -1.1336614e-05 -0.0065538084 0 21825100 -0.0065538253 -0.0065538253 5.0736911e-07 -1.0185467e-06 1.3471635e-05 -1.0930981e-05 -0.0065538253 0 21825200 -0.0065538415 -0.0065538415 5.1939292e-07 -9.7930194e-07 1.3083038e-05 -1.0545558e-05 -0.0065538415 0 21825300 -0.006553857 -0.006553857 5.2915458e-07 -9.4218698e-07 1.2708776e-05 -1.0179125e-05 -0.006553857 0 21825400 -0.0065538719 -0.0065538719 5.3687576e-07 -9.0706319e-07 1.234824e-05 -9.8305494e-06 -0.0065538719 0 21825500 -0.0065538862 -0.0065538862 5.4275877e-07 -8.7380207e-07 1.200085e-05 -9.4987719e-06 -0.0065538862 0 21825600 -0.0065539 -0.0065539 5.4698824e-07 -8.4228438e-07 1.1666056e-05 -9.1828065e-06 -0.0065539 0 21825700 -0.0065539133 -0.0065539133 5.4973259e-07 -8.123994e-07 1.134333e-05 -8.8817326e-06 -0.0065539133 0 21825800 -0.0065539261 -0.0065539261 5.5114542e-07 -7.8404434e-07 1.1032172e-05 -8.594691e-06 -0.0065539261 0 21825900 -0.0065539384 -0.0065539384 5.5136679e-07 -7.5712368e-07 1.0732103e-05 -8.3208791e-06 -0.0065539384 0 21826000 -0.0065539503 -0.0065539503 5.5052435e-07 -7.3154858e-07 1.0442668e-05 -8.0595469e-06 -0.0065539503 0 21826100 -0.0065539617 -0.0065539617 5.4873437e-07 -7.0723647e-07 1.0163433e-05 -7.8099932e-06 -0.0065539617 0 21826200 -0.0065539728 -0.0065539728 5.4610278e-07 -6.8411049e-07 9.8939812e-06 -7.5715623e-06 -0.0065539728 0 21826300 -0.0065539835 -0.0065539835 5.4272594e-07 -6.6209909e-07 9.6339174e-06 -7.3436405e-06 -0.0065539835 0 21826400 -0.0065539939 -0.0065539939 5.3869158e-07 -6.4113564e-07 9.3828633e-06 -7.1256529e-06 -0.0065539939 0 21826500 -0.0065540039 -0.0065540039 5.3407943e-07 -6.2115805e-07 9.1404578e-06 -6.9170614e-06 -0.0065540039 0 21826600 -0.0065540137 -0.0065540137 5.2896194e-07 -6.0210844e-07 8.9063557e-06 -6.7173614e-06 -0.0065540137 0 21826700 -0.0065540231 -0.0065540231 5.2340492e-07 -5.839328e-07 8.6802275e-06 -6.5260799e-06 -0.0065540231 0 21826800 -0.0065540322 -0.0065540322 5.1746809e-07 -5.6658076e-07 8.461758e-06 -6.3427729e-06 -0.0065540322 0 21826900 -0.0065540411 -0.0065540411 5.1120557e-07 -5.5000529e-07 8.2506461e-06 -6.1670241e-06 -0.0065540411 0 21827000 -0.0065540497 -0.0065540497 5.0466642e-07 -5.3416243e-07 8.0466037e-06 -5.998442e-06 -0.0065540497 0 21827100 -0.006554058 -0.006554058 4.9789502e-07 -5.1901116e-07 7.8493556e-06 -5.8366593e-06 -0.006554058 0 21827200 -0.0065540661 -0.0065540661 4.9093152e-07 -5.0451307e-07 7.6586381e-06 -5.6813305e-06 -0.0065540661 0 21827300 -0.006554074 -0.006554074 4.8381215e-07 -4.9063222e-07 7.4741993e-06 -5.5321306e-06 -0.006554074 0 21827400 -0.0065540817 -0.0065540817 4.765696e-07 -4.7733506e-07 7.2957979e-06 -5.388754e-06 -0.0065540817 0 21827500 -0.0065540892 -0.0065540892 4.6923334e-07 -4.6459006e-07 7.123203e-06 -5.2509129e-06 -0.0065540892 0 21827600 -0.0065540965 -0.0065540965 4.6182981e-07 -4.5236777e-07 6.9561935e-06 -5.1183362e-06 -0.0065540965 0 21827700 -0.0065541036 -0.0065541036 4.5438282e-07 -4.4064055e-07 6.7945577e-06 -4.9907687e-06 -0.0065541036 0 21827800 -0.0065541105 -0.0065541105 4.4691366e-07 -4.2938249e-07 6.6380929e-06 -4.8679695e-06 -0.0065541105 0 21827900 -0.0065541173 -0.0065541173 4.3944138e-07 -4.1856925e-07 6.4866049e-06 -4.7497115e-06 -0.0065541173 0 21828000 -0.0065541238 -0.0065541238 4.31983e-07 -4.0817803e-07 6.3399076e-06 -4.6357805e-06 -0.0065541238 0 21828100 -0.0065541303 -0.0065541303 4.2455363e-07 -3.9818738e-07 6.1978226e-06 -4.5259743e-06 -0.0065541303 0 21828200 -0.0065541365 -0.0065541365 4.1716669e-07 -3.8857716e-07 6.060179e-06 -4.4201017e-06 -0.0065541365 0 21828300 -0.0065541427 -0.0065541427 4.0983408e-07 -3.7932842e-07 5.9268129e-06 -4.3179823e-06 -0.0065541427 0 21828400 -0.0065541487 -0.0065541487 4.0256622e-07 -3.7042337e-07 5.7975673e-06 -4.2194453e-06 -0.0065541487 0 21828500 -0.0065541545 -0.0065541545 3.9537231e-07 -3.6184523e-07 5.6722915e-06 -4.1243293e-06 -0.0065541545 0 21828600 -0.0065541603 -0.0065541603 3.8826033e-07 -3.5357822e-07 5.5508408e-06 -4.0324816e-06 -0.0065541603 0 21828700 -0.0065541659 -0.0065541659 3.8123725e-07 -3.4560747e-07 5.4330767e-06 -3.9437575e-06 -0.0065541659 0 21828800 -0.0065541713 -0.0065541713 3.7430904e-07 -3.3791896e-07 5.3188662e-06 -3.8580201e-06 -0.0065541713 0 21828900 -0.0065541767 -0.0065541767 3.6748081e-07 -3.3049947e-07 5.2080815e-06 -3.7751396e-06 -0.0065541767 0 21829000 -0.006554182 -0.006554182 3.6075689e-07 -3.2333653e-07 5.1006001e-06 -3.6949929e-06 -0.006554182 0 21829100 -0.0065541871 -0.0065541871 3.5414087e-07 -3.164184e-07 4.9963044e-06 -3.6174634e-06 -0.0065541871 0 21829200 -0.0065541922 -0.0065541922 3.4763571e-07 -3.0973393e-07 4.8950814e-06 -3.5424404e-06 -0.0065541922 0 21829300 -0.0065541971 -0.0065541971 3.4124379e-07 -3.0327261e-07 4.7968227e-06 -3.4698187e-06 -0.0065541971 0 21829400 -0.006554202 -0.006554202 3.3496695e-07 -2.9702455e-07 4.7014241e-06 -3.3994987e-06 -0.006554202 0 21829500 -0.0065542067 -0.0065542067 3.2880658e-07 -2.9098032e-07 4.6087854e-06 -3.3313854e-06 -0.0065542067 0 21829600 -0.0065542114 -0.0065542114 3.2276363e-07 -2.8513105e-07 4.5188107e-06 -3.2653888e-06 -0.0065542114 0 21829700 -0.006554216 -0.006554216 3.1683864e-07 -2.7946833e-07 4.4314074e-06 -3.2014231e-06 -0.006554216 0 21829800 -0.0065542205 -0.0065542205 3.1103186e-07 -2.7398418e-07 4.3464868e-06 -3.139407e-06 -0.0065542205 0 21829900 -0.0065542249 -0.0065542249 3.053432e-07 -2.6867105e-07 4.2639635e-06 -3.0792629e-06 -0.0065542249 0 21830000 -0.0065542292 -0.0065542292 2.9977233e-07 -2.6352179e-07 4.1837556e-06 -3.0209168e-06 -0.0065542292 0 21830100 -0.0065542335 -0.0065542335 2.9431864e-07 -2.5852959e-07 4.105784e-06 -2.9642985e-06 -0.0065542335 0 21830200 -0.0065542377 -0.0065542377 2.8898132e-07 -2.5368801e-07 4.029973e-06 -2.909341e-06 -0.0065542377 0 21830300 -0.0065542418 -0.0065542418 2.8375938e-07 -2.4899093e-07 3.9562496e-06 -2.8559805e-06 -0.0065542418 0 21830400 -0.0065542458 -0.0065542458 2.7865167e-07 -2.4443254e-07 3.8845436e-06 -2.804156e-06 -0.0065542458 0 21830500 -0.0065542498 -0.0065542498 2.7365686e-07 -2.400073e-07 3.8147874e-06 -2.7538095e-06 -0.0065542498 0 21830600 -0.0065542537 -0.0065542537 2.6877354e-07 -2.3570997e-07 3.7469162e-06 -2.7048856e-06 -0.0065542537 0 21830700 -0.0065542576 -0.0065542576 2.6400016e-07 -2.3153556e-07 3.6808674e-06 -2.6573314e-06 -0.0065542576 0 21830800 -0.0065542614 -0.0065542614 2.5933509e-07 -2.2747928e-07 3.6165808e-06 -2.6110963e-06 -0.0065542614 0 21830900 -0.0065542651 -0.0065542651 2.5477661e-07 -2.2353663e-07 3.5539985e-06 -2.566132e-06 -0.0065542651 0 21831000 -0.0065542687 -0.0065542687 2.5032294e-07 -2.1970329e-07 3.4930647e-06 -2.5223926e-06 -0.0065542687 0 21831100 -0.0065542723 -0.0065542723 2.4597224e-07 -2.1597516e-07 3.4337257e-06 -2.4798338e-06 -0.0065542723 0 21831200 -0.0065542759 -0.0065542759 2.4172265e-07 -2.123483e-07 3.3759299e-06 -2.4384136e-06 -0.0065542759 0 21831300 -0.0065542794 -0.0065542794 2.3757224e-07 -2.0881899e-07 3.3196273e-06 -2.3980916e-06 -0.0065542794 0 21831400 -0.0065542828 -0.0065542828 2.3351906e-07 -2.0538365e-07 3.26477e-06 -2.3588292e-06 -0.0065542828 0 21831500 -0.0065542862 -0.0065542862 2.2956118e-07 -2.0203889e-07 3.2113118e-06 -2.3205894e-06 -0.0065542862 0 21831600 -0.0065542896 -0.0065542896 2.256966e-07 -1.9878146e-07 3.1592082e-06 -2.2833369e-06 -0.0065542896 0 21831700 -0.0065542929 -0.0065542929 2.2192335e-07 -1.9560824e-07 3.1084162e-06 -2.2470379e-06 -0.0065542929 0 21831800 -0.0065542961 -0.0065542961 2.1823946e-07 -1.9251629e-07 3.0588944e-06 -2.2116597e-06 -0.0065542961 0 21831900 -0.0065542993 -0.0065542993 2.1464295e-07 -1.8950274e-07 3.010603e-06 -2.1771714e-06 -0.0065542993 0 21832000 -0.0065543024 -0.0065543024 2.1113186e-07 -1.865649e-07 2.9635034e-06 -2.143543e-06 -0.0065543024 0 21832100 -0.0065543056 -0.0065543056 2.0770423e-07 -1.8370016e-07 2.9175588e-06 -2.1107459e-06 -0.0065543056 0 21832200 -0.0065543086 -0.0065543086 2.0435813e-07 -1.8090604e-07 2.8727331e-06 -2.0787527e-06 -0.0065543086 0 21832300 -0.0065543116 -0.0065543116 2.0109165e-07 -1.7818016e-07 2.8289921e-06 -2.047537e-06 -0.0065543116 0 21832400 -0.0065543146 -0.0065543146 1.9790287e-07 -1.7552025e-07 2.7863024e-06 -2.0170736e-06 -0.0065543146 0 21832500 -0.0065543176 -0.0065543176 1.9478996e-07 -1.729241e-07 2.744632e-06 -1.987338e-06 -0.0065543176 0 21832600 -0.0065543205 -0.0065543205 1.9175104e-07 -1.7038965e-07 2.7039498e-06 -1.958307e-06 -0.0065543205 0 21832700 -0.0065543233 -0.0065543233 1.887843e-07 -1.6791486e-07 2.664226e-06 -1.9299582e-06 -0.0065543233 0 21832706 -0.0065543235 -0.0065543235 1.8860856e-07 -1.6776823e-07 2.6618724e-06 -1.9282785e-06 -0.0065543235 0 Loop time of 46.576 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655303860283 -0.00655432345697 -0.00655432348536 Force two-norm initial, final = 7.70854e-05 5.32805e-06 Force max component initial, final = 7.30489e-05 1.38873e-06 Final line search alpha, max atom move = 1 1.38873e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.12 | 42.12 | 42.12 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0882 | 1.0882 | 1.0882 | 0.0 | 2.34 Output | 0.024885 | 0.024885 | 0.024885 | 0.0 | 0.05 Modify | 0.010659 | 0.010659 | 0.010659 | 0.0 | 0.02 Other | | 3.333 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21832706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21832706 -0.0065481502 -0.0065481502 0.0083227266 -0.0013565627 -0.00089530759 0.02722005 -0.0065481502 0 21832800 -0.0065482122 -0.0065482122 7.355294e-07 -7.0787161e-06 1.785972e-05 -8.5744161e-06 -0.0065482122 0 21832900 -0.006548244 -0.006548244 7.32702e-07 2.053053e-06 2.0611512e-05 -2.0466459e-05 -0.006548244 0 21833000 -0.0065482742 -0.0065482742 7.8661853e-07 2.0205515e-06 1.993049e-05 -1.9591186e-05 -0.0065482742 0 21833100 -0.0065483028 -0.0065483028 8.3281433e-07 1.9767778e-06 1.928262e-05 -1.8760955e-05 -0.0065483028 0 21833200 -0.0065483299 -0.0065483299 8.7201546e-07 1.9331503e-06 1.8660941e-05 -1.7978045e-05 -0.0065483299 0 21833300 -0.0065483557 -0.0065483557 9.0490896e-07 1.8898015e-06 1.8064221e-05 -1.7239295e-05 -0.0065483557 0 21833400 -0.0065483802 -0.0065483802 9.3212021e-07 1.8468253e-06 1.7491308e-05 -1.6541773e-05 -0.0065483802 0 21833500 -0.0065484036 -0.0065484036 9.5421837e-07 1.8043032e-06 1.6941116e-05 -1.5882764e-05 -0.0065484036 0 21833600 -0.0065484258 -0.0065484258 9.7172132e-07 1.7623052e-06 1.6412613e-05 -1.5259754e-05 -0.0065484258 0 21833700 -0.0065484471 -0.0065484471 9.8510019e-07 1.720891e-06 1.5904819e-05 -1.4670409e-05 -0.0065484471 0 21833800 -0.0065484673 -0.0065484673 9.9478349e-07 1.6801117e-06 1.5416806e-05 -1.4112567e-05 -0.0065484673 0 21833900 -0.0065484867 -0.0065484867 1.0011608e-06 1.6400099e-06 1.4947692e-05 -1.358422e-05 -0.0065484867 0 21834000 -0.0065485052 -0.0065485052 1.0045864e-06 1.600621e-06 1.4496642e-05 -1.3083503e-05 -0.0065485052 0 21834100 -0.0065485229 -0.0065485229 1.0053821e-06 1.561974e-06 1.4062858e-05 -1.2608686e-05 -0.0065485229 0 21834200 -0.0065485399 -0.0065485399 1.0038401e-06 1.524092e-06 1.3645586e-05 -1.2158158e-05 -0.0065485399 0 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5.2394036e-07 6.3263337e-07 5.315505e-06 -4.3763172e-06 -0.0065488957 0 21838000 -0.0065489015 -0.0065489015 5.1248073e-07 6.1924639e-07 5.2043146e-06 -4.2861188e-06 -0.0065489015 0 21838100 -0.0065489072 -0.0065489072 5.0128281e-07 6.062434e-07 5.0965211e-06 -4.1989161e-06 -0.0065489072 0 21838200 -0.0065489128 -0.0065489128 4.903448e-07 5.9361271e-07 4.9920012e-06 -4.1145795e-06 -0.0065489128 0 21838300 -0.0065489183 -0.0065489183 4.7966438e-07 5.8134291e-07 4.8906364e-06 -4.0329861e-06 -0.0065489183 0 21838400 -0.0065489236 -0.0065489236 4.6923887e-07 5.6942291e-07 4.7923131e-06 -3.9540194e-06 -0.0065489236 0 21838500 -0.0065489289 -0.0065489289 4.5906518e-07 5.5784191e-07 4.6969222e-06 -3.8775686e-06 -0.0065489289 0 21838600 -0.0065489341 -0.0065489341 4.4913994e-07 5.4658943e-07 4.6043591e-06 -3.8035287e-06 -0.0065489341 0 21838700 -0.0065489393 -0.0065489393 4.394595e-07 5.3565528e-07 4.5145231e-06 -3.7317999e-06 -0.0065489393 0 21838800 -0.0065489443 -0.0065489443 4.3001999e-07 5.2502956e-07 4.4273178e-06 -3.6622874e-06 -0.0065489443 0 21838900 -0.0065489493 -0.0065489493 4.2081732e-07 5.1470266e-07 4.3426504e-06 -3.5949011e-06 -0.0065489493 0 21839000 -0.0065489541 -0.0065489541 4.1184728e-07 5.0466528e-07 4.2604318e-06 -3.5295553e-06 -0.0065489541 0 21839100 -0.0065489589 -0.0065489589 4.031055e-07 4.9490835e-07 4.1805765e-06 -3.4661683e-06 -0.0065489589 0 21839200 -0.0065489637 -0.0065489637 3.9458751e-07 4.854231e-07 4.1030021e-06 -3.4046627e-06 -0.0065489637 0 21839300 -0.0065489683 -0.0065489683 3.8628877e-07 4.7620103e-07 4.0276296e-06 -3.3449643e-06 -0.0065489683 0 21839400 -0.0065489729 -0.0065489729 3.7820468e-07 4.672339e-07 3.9543831e-06 -3.2870029e-06 -0.0065489729 0 21839500 -0.0065489774 -0.0065489774 3.7033059e-07 4.5851371e-07 3.8831895e-06 -3.2307114e-06 -0.0065489774 0 21839600 -0.0065489819 -0.0065489819 3.6266183e-07 4.5003273e-07 3.8139785e-06 -3.1760258e-06 -0.0065489819 0 21839700 -0.0065489863 -0.0065489863 3.5519373e-07 4.4178348e-07 3.7466827e-06 -3.122885e-06 -0.0065489863 0 21839800 -0.0065489906 -0.0065489906 3.479216e-07 4.3375867e-07 3.6812371e-06 -3.071231e-06 -0.0065489906 0 21839900 -0.0065489949 -0.0065489949 3.4084081e-07 4.2595127e-07 3.6175792e-06 -3.0210081e-06 -0.0065489949 0 21840000 -0.0065489991 -0.0065489991 3.339467e-07 4.1835448e-07 3.555649e-06 -2.9721634e-06 -0.0065489991 0 21840100 -0.0065490033 -0.0065490033 3.2723472e-07 4.1096173e-07 3.4953885e-06 -2.9246461e-06 -0.0065490033 0 21840200 -0.0065490074 -0.0065490074 3.207003e-07 4.0376662e-07 3.4367423e-06 -2.878408e-06 -0.0065490074 0 21840300 -0.0065490114 -0.0065490114 3.1433894e-07 3.9676298e-07 3.3796566e-06 -2.8334028e-06 -0.0065490114 0 21840400 -0.0065490154 -0.0065490154 3.0814623e-07 3.8994485e-07 3.32408e-06 -2.7895862e-06 -0.0065490154 0 21840500 -0.0065490194 -0.0065490194 3.0211778e-07 3.8330645e-07 3.2699629e-06 -2.746916e-06 -0.0065490194 0 21840600 -0.0065490233 -0.0065490233 2.962493e-07 3.7684218e-07 3.2172574e-06 -2.7053517e-06 -0.0065490233 0 21840700 -0.0065490271 -0.0065490271 2.9053655e-07 3.7054665e-07 3.1659176e-06 -2.6648546e-06 -0.0065490271 0 21840800 -0.0065490309 -0.0065490309 2.8497537e-07 3.6441462e-07 3.1158992e-06 -2.6253877e-06 -0.0065490309 0 21840900 -0.0065490347 -0.0065490347 2.7956169e-07 3.5844102e-07 3.0671594e-06 -2.5869154e-06 -0.0065490347 0 21841000 -0.0065490384 -0.0065490384 2.7429152e-07 3.5262098e-07 3.0196573e-06 -2.5494037e-06 -0.0065490384 0 21841100 -0.006549042 -0.006549042 2.6916094e-07 3.4694976e-07 2.9733531e-06 -2.5128201e-06 -0.006549042 0 21841200 -0.0065490456 -0.0065490456 2.641661e-07 3.4142277e-07 2.9282088e-06 -2.4771332e-06 -0.0065490456 0 21841300 -0.0065490492 -0.0065490492 2.5930327e-07 3.3603559e-07 2.8841874e-06 -2.4423132e-06 -0.0065490492 0 21841400 -0.0065490527 -0.0065490527 2.5456878e-07 3.3078396e-07 2.8412537e-06 -2.4083313e-06 -0.0065490527 0 21841500 -0.0065490562 -0.0065490562 2.4995906e-07 3.2566372e-07 2.7993734e-06 -2.37516e-06 -0.0065490562 0 21841600 -0.0065490597 -0.0065490597 2.4547061e-07 3.2067087e-07 2.7585136e-06 -2.3427727e-06 -0.0065490597 0 21841700 -0.0065490631 -0.0065490631 2.4110002e-07 3.1580155e-07 2.7186425e-06 -2.311144e-06 -0.0065490631 0 21841800 -0.0065490665 -0.0065490665 2.3684395e-07 3.1105201e-07 2.6797295e-06 -2.2802497e-06 -0.0065490665 0 21841900 -0.0065490698 -0.0065490698 2.3269918e-07 3.0641863e-07 2.6417451e-06 -2.2500662e-06 -0.0065490698 0 21842000 -0.0065490731 -0.0065490731 2.2866253e-07 3.018979e-07 2.6046607e-06 -2.220571e-06 -0.0065490731 0 21842100 -0.0065490764 -0.0065490764 2.2473095e-07 2.9748647e-07 2.5684489e-06 -2.1917425e-06 -0.0065490764 0 21842200 -0.0065490796 -0.0065490796 2.2090142e-07 2.9318103e-07 2.5330831e-06 -2.1635598e-06 -0.0065490796 0 21842300 -0.0065490828 -0.0065490828 2.1717103e-07 2.8897845e-07 2.4985377e-06 -2.1360031e-06 -0.0065490828 0 21842400 -0.0065490859 -0.0065490859 2.1353694e-07 2.8487564e-07 2.4647881e-06 -2.1090529e-06 -0.0065490859 0 21842500 -0.006549089 -0.006549089 2.0999639e-07 2.8086965e-07 2.4318104e-06 -2.0826909e-06 -0.006549089 0 21842600 -0.0065490921 -0.0065490921 2.065467e-07 2.7695761e-07 2.3995816e-06 -2.0568992e-06 -0.0065490921 0 21842700 -0.0065490952 -0.0065490952 2.0318526e-07 2.7313677e-07 2.3680795e-06 -2.0316605e-06 -0.0065490952 0 21842706 -0.0065490954 -0.0065490954 2.0298632e-07 2.7291037e-07 2.366212e-06 -2.0301634e-06 -0.0065490954 0 Loop time of 46.7296 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654815016665 -0.00654909534854 -0.00654909537894 Force two-norm initial, final = 7.44768e-05 5.51354e-06 Force max component initial, final = 7.19327e-05 1.35721e-06 Final line search alpha, max atom move = 1 1.35721e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99744 | 0.99744 | 0.99744 | 0.0 | 2.13 Output | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.05 Modify | 0.031414 | 0.031414 | 0.031414 | 0.0 | 0.07 Other | | 3.554 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21842706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21842706 -0.0065432885 -0.0065432885 0.0079610606 -0.0019411901 -0.00047379033 0.026298162 -0.0065432885 0 21842800 -0.0065433456 -0.0065433456 1.4730405e-06 -4.7106795e-06 1.8222739e-05 -9.092938e-06 -0.0065433456 0 21842900 -0.0065433745 -0.0065433745 1.4338348e-06 5.4363213e-06 1.9207177e-05 -2.0341994e-05 -0.0065433745 0 21843000 -0.0065434019 -0.0065434019 1.4550154e-06 5.2896758e-06 1.8571601e-05 -1.9496231e-05 -0.0065434019 0 21843100 -0.0065434279 -0.0065434279 1.4703737e-06 5.1335078e-06 1.7970996e-05 -1.8693383e-05 -0.0065434279 0 21843200 -0.0065434527 -0.0065434527 1.4805057e-06 4.9824697e-06 1.739461e-05 -1.7935563e-05 -0.0065434527 0 21843300 -0.0065434762 -0.0065434762 1.4859799e-06 4.8364403e-06 1.6841298e-05 -1.7219798e-05 -0.0065434762 0 21843400 -0.0065434987 -0.0065434987 1.4873121e-06 4.6952662e-06 1.6310003e-05 -1.6543333e-05 -0.0065434987 0 21843500 -0.0065435201 -0.0065435201 1.4849701e-06 4.5587965e-06 1.5799725e-05 -1.5903611e-05 -0.0065435201 0 21843600 -0.0065435405 -0.0065435405 1.4793779e-06 4.426883e-06 1.5309516e-05 -1.5298265e-05 -0.0065435405 0 21843700 -0.00654356 -0.00654356 1.4709194e-06 4.2993805e-06 1.4838474e-05 -1.4725096e-05 -0.00654356 0 21843800 -0.0065435787 -0.0065435787 1.4599425e-06 4.1761467e-06 1.4385745e-05 -1.4182064e-05 -0.0065435787 0 21843900 -0.0065435966 -0.0065435966 1.4467618e-06 4.0570428e-06 1.3950516e-05 -1.3667273e-05 -0.0065435966 0 21844000 -0.0065436137 -0.0065436137 1.4316619e-06 3.941933e-06 1.3532016e-05 -1.3178964e-05 -0.0065436137 0 21844100 -0.0065436301 -0.0065436301 1.4149001e-06 3.8306849e-06 1.3129513e-05 -1.2715497e-05 -0.0065436301 0 21844200 -0.0065436459 -0.0065436459 1.3967085e-06 3.7231696e-06 1.2742308e-05 -1.2275352e-05 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-0.0065438621 -0.0065438621 9.6495275e-07 2.2428046e-06 7.5721378e-06 -6.9200842e-06 -0.0065438621 0 21846200 -0.0065438705 -0.0065438705 9.4315976e-07 2.1879898e-06 7.3857818e-06 -6.7442924e-06 -0.0065438705 0 21846300 -0.0065438787 -0.0065438787 9.2172927e-07 2.1349463e-06 7.205741e-06 -6.5754995e-06 -0.0065438787 0 21846400 -0.0065438867 -0.0065438867 9.0067527e-07 2.0836113e-06 7.0317676e-06 -6.4133531e-06 -0.0065438867 0 21846500 -0.0065438946 -0.0065438946 8.8000916e-07 2.0339242e-06 6.8636249e-06 -6.2575217e-06 -0.0065438946 0 21846600 -0.0065439022 -0.0065439022 8.5973995e-07 1.9858268e-06 6.7010862e-06 -6.1076931e-06 -0.0065439022 0 21846700 -0.0065439098 -0.0065439098 8.398746e-07 1.9392626e-06 6.5439347e-06 -5.9635735e-06 -0.0065439098 0 21846800 -0.0065439171 -0.0065439171 8.2041817e-07 1.8941774e-06 6.3919626e-06 -5.8248855e-06 -0.0065439171 0 21846900 -0.0065439243 -0.0065439243 8.0137405e-07 1.850519e-06 6.2449712e-06 -5.6913681e-06 -0.0065439243 0 21847000 -0.0065439313 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6.33475e-07 1.4821728e-06 5.0108289e-06 -4.5925767e-06 -0.0065439891 0 21848000 -0.006543995 -0.006543995 6.1886293e-07 1.4512544e-06 4.9076635e-06 -4.5023291e-06 -0.006543995 0 21848100 -0.0065440008 -0.0065440008 6.046251e-07 1.4212657e-06 4.8076525e-06 -4.4150429e-06 -0.0065440008 0 21848200 -0.0065440065 -0.0065440065 5.9075482e-07 1.3921744e-06 4.7106814e-06 -4.3305914e-06 -0.0065440065 0 21848300 -0.0065440121 -0.0065440121 5.7724517e-07 1.3639495e-06 4.6166401e-06 -4.2488541e-06 -0.0065440121 0 21848400 -0.0065440176 -0.0065440176 5.6408905e-07 1.3365612e-06 4.525423e-06 -4.169717e-06 -0.0065440176 0 21848500 -0.0065440231 -0.0065440231 5.5127923e-07 1.3099805e-06 4.4369288e-06 -4.0930716e-06 -0.0065440231 0 21848600 -0.0065440284 -0.0065440284 5.3880835e-07 1.2841798e-06 4.35106e-06 -4.0188148e-06 -0.0065440284 0 21848700 -0.0065440337 -0.0065440337 5.2666902e-07 1.2591324e-06 4.2677234e-06 -3.9468487e-06 -0.0065440337 0 21848800 -0.0065440389 -0.0065440389 5.1485378e-07 1.2348125e-06 4.1868291e-06 -3.8770802e-06 -0.0065440389 0 21848900 -0.006544044 -0.006544044 5.0335516e-07 1.2111953e-06 4.1082909e-06 -3.8094207e-06 -0.006544044 0 21849000 -0.0065440491 -0.0065440491 4.9216569e-07 1.1882569e-06 4.032026e-06 -3.7437858e-06 -0.0065440491 0 21849100 -0.0065440541 -0.0065440541 4.8127792e-07 1.1659743e-06 3.9579549e-06 -3.6800954e-06 -0.0065440541 0 21849200 -0.006544059 -0.006544059 4.7068448e-07 1.1443255e-06 3.886001e-06 -3.6182731e-06 -0.006544059 0 21849300 -0.0065440639 -0.0065440639 4.6037798e-07 1.1232889e-06 3.816091e-06 -3.5582459e-06 -0.0065440639 0 21849400 -0.0065440687 -0.0065440687 4.503512e-07 1.102844e-06 3.7481542e-06 -3.4999446e-06 -0.0065440687 0 21849500 -0.0065440734 -0.0065440734 4.4059694e-07 1.082971e-06 3.6821226e-06 -3.4433028e-06 -0.0065440734 0 21849600 -0.0065440781 -0.0065440781 4.311081e-07 1.0636508e-06 3.6179311e-06 -3.3882576e-06 -0.0065440781 0 21849700 -0.0065440827 -0.0065440827 4.218777e-07 1.044865e-06 3.5555168e-06 -3.3347487e-06 -0.0065440827 0 21849800 -0.0065440873 -0.0065440873 4.1289887e-07 1.0265959e-06 3.4948194e-06 -3.2827186e-06 -0.0065440873 0 21849900 -0.0065440918 -0.0065440918 4.0416483e-07 1.0088262e-06 3.4357807e-06 -3.2321125e-06 -0.0065440918 0 21850000 -0.0065440962 -0.0065440962 3.9566896e-07 9.9153969e-07 3.378345e-06 -3.1828778e-06 -0.0065440962 0 21850100 -0.0065441006 -0.0065441006 3.8740473e-07 9.7472033e-07 3.3224585e-06 -3.1349646e-06 -0.0065441006 0 21850200 -0.006544105 -0.006544105 3.7936578e-07 9.5835284e-07 3.2680694e-06 -3.0883249e-06 -0.006544105 0 21850300 -0.0065441093 -0.0065441093 3.7154585e-07 9.4242248e-07 3.215128e-06 -3.0429129e-06 -0.0065441093 0 21850400 -0.0065441135 -0.0065441135 3.6393883e-07 9.2691503e-07 3.1635864e-06 -2.998685e-06 -0.0065441135 0 21850500 -0.0065441177 -0.0065441177 3.5653873e-07 9.1181676e-07 3.1133984e-06 -2.955599e-06 -0.0065441177 0 21850600 -0.0065441219 -0.0065441219 3.4933971e-07 8.9711444e-07 3.0645197e-06 -2.913615e-06 -0.0065441219 0 21850700 -0.006544126 -0.006544126 3.4233607e-07 8.8279534e-07 3.0169075e-06 -2.8726946e-06 -0.006544126 0 21850800 -0.0065441301 -0.0065441301 3.3552227e-07 8.6884717e-07 2.9705207e-06 -2.832801e-06 -0.0065441301 0 21850900 -0.0065441341 -0.0065441341 3.2889284e-07 8.5525806e-07 2.9253194e-06 -2.793899e-06 -0.0065441341 0 21851000 -0.0065441381 -0.0065441381 3.224425e-07 8.4201657e-07 2.8812657e-06 -2.7559548e-06 -0.0065441381 0 21851100 -0.006544142 -0.006544142 3.161661e-07 8.291117e-07 2.8383226e-06 -2.718936e-06 -0.006544142 0 21851200 -0.0065441459 -0.0065441459 3.1005862e-07 8.1653278e-07 2.7964547e-06 -2.6828116e-06 -0.0065441459 0 21851300 -0.0065441498 -0.0065441498 3.0411517e-07 8.0426957e-07 2.7556279e-06 -2.6475519e-06 -0.0065441498 0 21851400 -0.0065441536 -0.0065441536 2.9833097e-07 7.9231215e-07 2.7158091e-06 -2.6131283e-06 -0.0065441536 0 21851500 -0.0065441574 -0.0065441574 2.9270141e-07 7.8065098e-07 2.6769666e-06 -2.5795134e-06 -0.0065441574 0 21851600 -0.0065441611 -0.0065441611 2.8722197e-07 7.6927684e-07 2.63907e-06 -2.5466809e-06 -0.0065441611 0 21851700 -0.0065441648 -0.0065441648 2.8188829e-07 7.5818084e-07 2.6020895e-06 -2.5146055e-06 -0.0065441648 0 21851800 -0.0065441685 -0.0065441685 2.7669609e-07 7.4735437e-07 2.5659968e-06 -2.4832629e-06 -0.0065441685 0 21851900 -0.0065441721 -0.0065441721 2.7164126e-07 7.3678918e-07 2.5307645e-06 -2.4526299e-06 -0.0065441721 0 21852000 -0.0065441757 -0.0065441757 2.6671975e-07 7.2647725e-07 2.496366e-06 -2.422684e-06 -0.0065441757 0 21852100 -0.0065441793 -0.0065441793 2.6192768e-07 7.1641087e-07 2.4627758e-06 -2.3934036e-06 -0.0065441793 0 21852200 -0.0065441828 -0.0065441828 2.5726124e-07 7.0658256e-07 2.4299694e-06 -2.3647682e-06 -0.0065441828 0 21852300 -0.0065441863 -0.0065441863 2.5271677e-07 6.9698516e-07 2.3979229e-06 -2.3367577e-06 -0.0065441863 0 21852400 -0.0065441898 -0.0065441898 2.4829068e-07 6.8761169e-07 2.3666133e-06 -2.309353e-06 -0.0065441898 0 21852500 -0.0065441932 -0.0065441932 2.439795e-07 6.7845544e-07 2.3360187e-06 -2.2825356e-06 -0.0065441932 0 21852600 -0.0065441966 -0.0065441966 2.3977986e-07 6.6950994e-07 2.3061175e-06 -2.2562878e-06 -0.0065441966 0 21852700 -0.0065442 -0.0065442 2.3568851e-07 6.6076893e-07 2.2768892e-06 -2.2305926e-06 -0.0065442 0 21852706 -0.0065442002 -0.0065442002 2.3544641e-07 6.6025084e-07 2.2751564e-06 -2.229068e-06 -0.0065442002 0 Loop time of 46.7294 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065432884806 -0.00654420014905 -0.00654420018259 Force two-norm initial, final = 7.19992e-05 5.79173e-06 Force max component initial, final = 6.95339e-05 1.3607e-06 Final line search alpha, max atom move = 1 1.3607e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.107 | 42.107 | 42.107 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0643 | 1.0643 | 1.0643 | 0.0 | 2.28 Output | 0.023694 | 0.023694 | 0.023694 | 0.0 | 0.05 Modify | 0.053236 | 0.053236 | 0.053236 | 0.0 | 0.11 Other | | 3.482 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21852706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21852706 -0.0065390804 -0.0065390804 0.0071274704 -0.0026805966 -0.00019852434 0.024261532 -0.0065390804 0 21852800 -0.0065391299 -0.0065391299 2.0146939e-06 -3.2090259e-06 1.8149554e-05 -8.8964468e-06 -0.0065391299 0 21852900 -0.006539155 -0.006539155 1.9471511e-06 7.8473207e-06 1.7198158e-05 -1.9204025e-05 -0.006539155 0 21853000 -0.0065391789 -0.0065391789 1.9394437e-06 7.6230706e-06 1.6632654e-05 -1.8437393e-05 -0.0065391789 0 21853100 -0.0065392016 -0.0065392016 1.927921e-06 7.3893467e-06 1.6102958e-05 -1.7708542e-05 -0.0065392016 0 21853200 -0.0065392233 -0.0065392233 1.9130234e-06 7.1641784e-06 1.5594389e-05 -1.7019497e-05 -0.0065392233 0 21853300 -0.006539244 -0.006539244 1.8951776e-06 6.9472716e-06 1.5105948e-05 -1.6367686e-05 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21854300 -0.0065394087 -0.0065394087 1.6232214e-06 5.167209e-06 1.1149866e-05 -1.1447411e-05 -0.0065394087 0 21854400 -0.0065394219 -0.0065394219 1.5915969e-06 5.0223758e-06 1.0831914e-05 -1.1079499e-05 -0.0065394219 0 21854500 -0.0065394347 -0.0065394347 1.5597911e-06 4.8826641e-06 1.0525737e-05 -1.0729028e-05 -0.0065394347 0 21854600 -0.0065394471 -0.0065394471 1.5279089e-06 4.7478757e-06 1.023084e-05 -1.0394989e-05 -0.0065394471 0 21854700 -0.006539459 -0.006539459 1.496043e-06 4.6178203e-06 9.9467494e-06 -1.0076441e-05 -0.006539459 0 21854800 -0.0065394706 -0.0065394706 1.4642757e-06 4.4923155e-06 9.6730128e-06 -9.7725011e-06 -0.0065394706 0 21854900 -0.0065394818 -0.0065394818 1.4326795e-06 4.371186e-06 9.4092e-06 -9.4823476e-06 -0.0065394818 0 21855000 -0.0065394927 -0.0065394927 1.4013179e-06 4.2542636e-06 9.1549002e-06 -9.2052102e-06 -0.0065394927 0 21855100 -0.0065395033 -0.0065395033 1.3702468e-06 4.141387e-06 8.9097216e-06 -8.9403684e-06 -0.0065395033 0 21855200 -0.0065395135 -0.0065395135 1.3395146e-06 4.0324013e-06 8.6732902e-06 -8.6871477e-06 -0.0065395135 0 21855300 -0.0065395235 -0.0065395235 1.3091634e-06 3.9271577e-06 8.4452489e-06 -8.4449164e-06 -0.0065395235 0 21855400 -0.0065395332 -0.0065395332 1.2792293e-06 3.8255136e-06 8.2252568e-06 -8.2130824e-06 -0.0065395332 0 21855500 -0.0065395427 -0.0065395427 1.2497433e-06 3.7273321e-06 8.0129883e-06 -7.9910904e-06 -0.0065395427 0 21855600 -0.0065395519 -0.0065395519 1.2207314e-06 3.6324817e-06 7.8081323e-06 -7.7784197e-06 -0.0065395519 0 21855700 -0.0065395609 -0.0065395609 1.1922154e-06 3.5408361e-06 7.6103917e-06 -7.5745815e-06 -0.0065395609 0 21855800 -0.0065395696 -0.0065395696 1.1642133e-06 3.4522742e-06 7.4194825e-06 -7.3791166e-06 -0.0065395696 0 21855900 -0.0065395782 -0.0065395782 1.1367396e-06 3.3666798e-06 7.2351329e-06 -7.191594e-06 -0.0065395782 0 21856000 -0.0065395866 -0.0065395866 1.1098055e-06 3.2839411e-06 7.0570837e-06 -7.0116081e-06 -0.0065395866 0 21856100 -0.0065395947 -0.0065395947 1.0834198e-06 3.203951e-06 6.8850863e-06 -6.8387779e-06 -0.0065395947 0 21856200 -0.0065396027 -0.0065396027 1.0575884e-06 3.1266065e-06 6.7189034e-06 -6.6727445e-06 -0.0065396027 0 21856300 -0.0065396106 -0.0065396106 1.0323154e-06 3.0518089e-06 6.5583078e-06 -6.5131705e-06 -0.0065396106 0 21856400 -0.0065396182 -0.0065396182 1.0076025e-06 2.9794632e-06 6.4030821e-06 -6.3597377e-06 -0.0065396182 0 21856500 -0.0065396257 -0.0065396257 9.8344998e-07 2.9094783e-06 6.2530182e-06 -6.2121465e-06 -0.0065396257 0 21856600 -0.0065396331 -0.0065396331 9.5985638e-07 2.8417667e-06 6.107917e-06 -6.0701146e-06 -0.0065396331 0 21856700 -0.0065396403 -0.0065396403 9.3681894e-07 2.7762444e-06 5.9675879e-06 -5.9333754e-06 -0.0065396403 0 21856800 -0.0065396474 -0.0065396474 9.1433372e-07 2.7128306e-06 5.8318482e-06 -5.8016776e-06 -0.0065396474 0 21856900 -0.0065396544 -0.0065396544 8.9239565e-07 2.6514478e-06 5.700523e-06 -5.6747839e-06 -0.0065396544 0 21857000 -0.0065396612 -0.0065396612 8.7099879e-07 2.5920216e-06 5.5734449e-06 -5.5524702e-06 -0.0065396612 0 21857100 -0.0065396679 -0.0065396679 8.5013641e-07 2.5344804e-06 5.4504533e-06 -5.4345246e-06 -0.0065396679 0 21857200 -0.0065396745 -0.0065396745 8.2980107e-07 2.4787555e-06 5.3313945e-06 -5.3207468e-06 -0.0065396745 0 21857300 -0.006539681 -0.006539681 8.0998474e-07 2.4247808e-06 5.2161211e-06 -5.2109477e-06 -0.006539681 0 21857400 -0.0065396873 -0.0065396873 7.9067892e-07 2.372493e-06 5.1044916e-06 -5.1049479e-06 -0.0065396873 0 21857500 -0.0065396936 -0.0065396936 7.7187466e-07 2.3218309e-06 4.9963708e-06 -5.0025778e-06 -0.0065396936 0 21857600 -0.0065396998 -0.0065396998 7.5356268e-07 2.2727361e-06 4.8916287e-06 -4.9036767e-06 -0.0065396998 0 21857700 -0.0065397059 -0.0065397059 7.3573344e-07 2.2251523e-06 4.7901406e-06 -4.8080926e-06 -0.0065397059 0 21857800 -0.0065397119 -0.0065397119 7.1837715e-07 2.1790253e-06 4.6917872e-06 -4.715681e-06 -0.0065397119 0 21857900 -0.0065397178 -0.0065397178 7.0148388e-07 2.1343031e-06 4.5964538e-06 -4.6263053e-06 -0.0065397178 0 21858000 -0.0065397236 -0.0065397236 6.8504356e-07 2.0909358e-06 4.5040303e-06 -4.5398354e-06 -0.0065397236 0 21858100 -0.0065397293 -0.0065397293 6.6904605e-07 2.0488752e-06 4.4144114e-06 -4.4561484e-06 -0.0065397293 0 21858200 -0.0065397349 -0.0065397349 6.5348118e-07 2.0080752e-06 4.3274955e-06 -4.3751271e-06 -0.0065397349 0 21858300 -0.0065397405 -0.0065397405 6.3833876e-07 1.9684912e-06 4.2431856e-06 -4.2966606e-06 -0.0065397405 0 21858400 -0.006539746 -0.006539746 6.2360861e-07 1.9300807e-06 4.1613882e-06 -4.2206431e-06 -0.006539746 0 21858500 -0.0065397514 -0.0065397514 6.0928064e-07 1.8928025e-06 4.0820137e-06 -4.1469743e-06 -0.0065397514 0 21858600 -0.0065397568 -0.0065397568 5.9534479e-07 1.8566171e-06 4.004976e-06 -4.0755587e-06 -0.0065397568 0 21858700 -0.0065397621 -0.0065397621 5.8179111e-07 1.8214864e-06 3.9301925e-06 -4.0063056e-06 -0.0065397621 0 21858800 -0.0065397673 -0.0065397673 5.6860976e-07 1.787374e-06 3.8575836e-06 -3.9391283e-06 -0.0065397673 0 21858900 -0.0065397724 -0.0065397724 5.5579101e-07 1.7542447e-06 3.7870731e-06 -3.8739447e-06 -0.0065397724 0 21859000 -0.0065397775 -0.0065397775 5.4332527e-07 1.7220645e-06 3.7185876e-06 -3.8106763e-06 -0.0065397775 0 21859100 -0.0065397826 -0.0065397826 5.3120312e-07 1.690801e-06 3.6520567e-06 -3.7492483e-06 -0.0065397826 0 21859200 -0.0065397875 -0.0065397875 5.1941528e-07 1.6604229e-06 3.5874126e-06 -3.6895896e-06 -0.0065397875 0 21859300 -0.0065397925 -0.0065397925 5.0795262e-07 1.6308999e-06 3.5245902e-06 -3.6316322e-06 -0.0065397925 0 21859400 -0.0065397973 -0.0065397973 4.968062e-07 1.6022031e-06 3.4635269e-06 -3.5753114e-06 -0.0065397973 0 21859500 -0.0065398021 -0.0065398021 4.8596727e-07 1.5743045e-06 3.4041626e-06 -3.5205652e-06 -0.0065398021 0 21859600 -0.0065398069 -0.0065398069 4.7542725e-07 1.5471772e-06 3.3464393e-06 -3.4673348e-06 -0.0065398069 0 21859700 -0.0065398116 -0.0065398116 4.6517771e-07 1.5207954e-06 3.2903013e-06 -3.4155636e-06 -0.0065398116 0 21859800 -0.0065398162 -0.0065398162 4.5521046e-07 1.4951342e-06 3.2356951e-06 -3.3651979e-06 -0.0065398162 0 21859900 -0.0065398208 -0.0065398208 4.4551748e-07 1.4701695e-06 3.1825691e-06 -3.3161861e-06 -0.0065398208 0 21860000 -0.0065398253 -0.0065398253 4.3609092e-07 1.4458782e-06 3.1308738e-06 -3.2684792e-06 -0.0065398253 0 21860100 -0.0065398298 -0.0065398298 4.2692315e-07 1.422238e-06 3.0805615e-06 -3.2220301e-06 -0.0065398298 0 21860200 -0.0065398343 -0.0065398343 4.1800669e-07 1.3992276e-06 3.0315862e-06 -3.1767937e-06 -0.0065398343 0 21860300 -0.0065398387 -0.0065398387 4.0933429e-07 1.3768263e-06 2.9839037e-06 -3.1327271e-06 -0.0065398387 0 21860400 -0.0065398431 -0.0065398431 4.0089887e-07 1.3550142e-06 2.9374714e-06 -3.089789e-06 -0.0065398431 0 21860500 -0.0065398474 -0.0065398474 3.9269352e-07 1.333772e-06 2.8922485e-06 -3.04794e-06 -0.0065398474 0 21860600 -0.0065398517 -0.0065398517 3.8471153e-07 1.3130814e-06 2.8481954e-06 -3.0071422e-06 -0.0065398517 0 21860700 -0.0065398559 -0.0065398559 3.7694636e-07 1.2929245e-06 2.8052741e-06 -2.9673595e-06 -0.0065398559 0 21860800 -0.0065398601 -0.0065398601 3.6939166e-07 1.2732842e-06 2.763448e-06 -2.9285572e-06 -0.0065398601 0 21860900 -0.0065398643 -0.0065398643 3.6204126e-07 1.254144e-06 2.7226819e-06 -2.8907021e-06 -0.0065398643 0 21861000 -0.0065398684 -0.0065398684 3.5488912e-07 1.2354878e-06 2.6829417e-06 -2.8537622e-06 -0.0065398684 0 21861100 -0.0065398725 -0.0065398725 3.4792944e-07 1.2173004e-06 2.6441948e-06 -2.8177069e-06 -0.0065398725 0 21861200 -0.0065398765 -0.0065398765 3.4115651e-07 1.1995669e-06 2.6064096e-06 -2.7825069e-06 -0.0065398765 0 21861300 -0.0065398805 -0.0065398805 3.3456484e-07 1.1822729e-06 2.5695557e-06 -2.7481341e-06 -0.0065398805 0 21861400 -0.0065398845 -0.0065398845 3.2814907e-07 1.1654049e-06 2.5336037e-06 -2.7145614e-06 -0.0065398845 0 21861500 -0.0065398884 -0.0065398884 3.2190401e-07 1.1489493e-06 2.4985255e-06 -2.6817628e-06 -0.0065398884 0 21861600 -0.0065398923 -0.0065398923 3.158246e-07 1.1328935e-06 2.4642937e-06 -2.6497134e-06 -0.0065398923 0 21861700 -0.0065398962 -0.0065398962 3.0990596e-07 1.117225e-06 2.4308821e-06 -2.6183893e-06 -0.0065398962 0 21861800 -0.0065399 -0.0065399 3.0414333e-07 1.101932e-06 2.3982653e-06 -2.5877673e-06 -0.0065399 0 21861900 -0.0065399038 -0.0065399038 2.985321e-07 1.0870028e-06 2.366419e-06 -2.5578255e-06 -0.0065399038 0 21862000 -0.0065399076 -0.0065399076 2.930678e-07 1.0724264e-06 2.3353194e-06 -2.5285424e-06 -0.0065399076 0 21862100 -0.0065399113 -0.0065399113 2.8774609e-07 1.0581921e-06 2.304944e-06 -2.4998978e-06 -0.0065399113 0 21862200 -0.006539915 -0.006539915 2.8256276e-07 1.0442894e-06 2.2752706e-06 -2.4718717e-06 -0.006539915 0 21862300 -0.0065399187 -0.0065399187 2.7751375e-07 1.0307085e-06 2.2462781e-06 -2.4444454e-06 -0.0065399187 0 21862400 -0.0065399223 -0.0065399223 2.7259508e-07 1.0174396e-06 2.2179462e-06 -2.4176006e-06 -0.0065399223 0 21862500 -0.0065399259 -0.0065399259 2.6780292e-07 1.0044735e-06 2.1902549e-06 -2.3913197e-06 -0.0065399259 0 21862600 -0.0065399295 -0.0065399295 2.6313355e-07 9.9180107e-07 2.1631854e-06 -2.3655858e-06 -0.0065399295 0 21862700 -0.0065399331 -0.0065399331 2.5858338e-07 9.7941369e-07 2.1367191e-06 -2.3403826e-06 -0.0065399331 0 21862706 -0.0065399333 -0.0065399333 2.5831408e-07 9.7867933e-07 2.1351499e-06 -2.338887e-06 -0.0065399333 0 Loop time of 46.6921 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653908041953 -0.00653993326752 -0.00653993330292 Force two-norm initial, final = 6.66951e-05 5.95022e-06 Force max component initial, final = 6.41831e-05 1.33946e-06 Final line search alpha, max atom move = 1 1.33946e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.122 | 42.122 | 42.122 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1987 | 1.1987 | 1.1987 | 0.0 | 2.57 Output | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 0.01 Modify | 0.067663 | 0.067663 | 0.067663 | 0.0 | 0.14 Other | | 3.3 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21862706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21862706 -0.0065353856 -0.0065353856 0.0064458043 -0.0023098931 -2.8595909e-05 0.021675902 -0.0065353856 0 21862800 -0.0065354258 -0.0065354258 2.3420212e-06 -4.7013767e-07 1.5680983e-05 -8.1847818e-06 -0.0065354258 0 21862900 -0.0065354467 -0.0065354467 2.2582786e-06 9.0953983e-06 1.4870274e-05 -1.7190836e-05 -0.0065354467 0 21863000 -0.0065354666 -0.0065354666 2.2285229e-06 8.8308368e-06 1.4392392e-05 -1.653766e-05 -0.0065354666 0 21863100 -0.0065354856 -0.0065354856 2.1967321e-06 8.5609417e-06 1.3944776e-05 -1.5915521e-05 -0.0065354856 0 21863200 -0.0065355038 -0.0065355038 2.1632025e-06 8.3011618e-06 1.3514674e-05 -1.5326229e-05 -0.0065355038 0 21863300 -0.0065355213 -0.0065355213 2.1282235e-06 8.0511143e-06 1.3101277e-05 -1.4767721e-05 -0.0065355213 0 21863400 -0.006535538 -0.006535538 2.092055e-06 7.8103965e-06 1.2703847e-05 -1.4238079e-05 -0.006535538 0 21863500 -0.006535554 -0.006535554 2.0549303e-06 7.5786236e-06 1.2321686e-05 -1.3735519e-05 -0.006535554 0 21863600 -0.0065355694 -0.0065355694 2.0170581e-06 7.3554281e-06 1.1954128e-05 -1.3258382e-05 -0.0065355694 0 21863700 -0.0065355842 -0.0065355842 1.9786252e-06 7.1404588e-06 1.160054e-05 -1.2805123e-05 -0.0065355842 0 21863800 -0.0065355984 -0.0065355984 1.9397986e-06 6.9333797e-06 1.1260321e-05 -1.2374305e-05 -0.0065355984 0 21863900 -0.0065356121 -0.0065356121 1.9007268e-06 6.73387e-06 1.0932896e-05 -1.1964586e-05 -0.0065356121 0 21864000 -0.0065356253 -0.0065356253 1.8615419e-06 6.5416226e-06 1.0617721e-05 -1.1574718e-05 -0.0065356253 0 21864100 -0.0065356381 -0.0065356381 1.8223613e-06 6.356344e-06 1.0314274e-05 -1.1203534e-05 -0.0065356381 0 21864200 -0.0065356504 -0.0065356504 1.7832887e-06 6.1777535e-06 1.0022061e-05 -1.0849949e-05 -0.0065356504 0 21864300 -0.0065356624 -0.0065356624 1.7444154e-06 6.0055823e-06 9.7406098e-06 -1.0512946e-05 -0.0065356624 0 21864400 -0.0065356739 -0.0065356739 1.705822e-06 5.8395735e-06 9.4694693e-06 -1.0191577e-05 -0.0065356739 0 21864500 -0.0065356851 -0.0065356851 1.6675787e-06 5.6794813e-06 9.2082107e-06 -9.8849559e-06 -0.0065356851 0 21864600 -0.006535696 -0.006535696 1.6297468e-06 5.5250701e-06 8.9564242e-06 -9.5922538e-06 -0.006535696 0 21864700 -0.0065357065 -0.0065357065 1.5923794e-06 5.3761148e-06 8.7137191e-06 -9.3126956e-06 -0.0065357065 0 21864800 -0.0065357167 -0.0065357167 1.5555222e-06 5.2323996e-06 8.4797225e-06 -9.0455554e-06 -0.0065357167 0 21864900 -0.0065357267 -0.0065357267 1.5192142e-06 5.093718e-06 8.2540783e-06 -8.7901536e-06 -0.0065357267 0 21865000 -0.0065357364 -0.0065357364 1.4834884e-06 4.9598723e-06 8.0364466e-06 -8.5458536e-06 -0.0065357364 0 21865100 -0.0065357458 -0.0065357458 1.4483725e-06 4.8306732e-06 7.8265026e-06 -8.3120584e-06 -0.0065357458 0 21865200 -0.006535755 -0.006535755 1.413889e-06 4.7059391e-06 7.6239362e-06 -8.0882083e-06 -0.006535755 0 21865300 -0.0065357639 -0.0065357639 1.3800565e-06 4.5854964e-06 7.4284511e-06 -7.873778e-06 -0.0065357639 0 21865400 -0.0065357727 -0.0065357727 1.3468894e-06 4.4691786e-06 7.2397639e-06 -7.6682743e-06 -0.0065357727 0 21865404 -0.0065357729 -0.0065357729 1.3459048e-06 4.4657511e-06 7.2342054e-06 -7.6622422e-06 -0.0065357729 0 Loop time of 12.4774 on 1 procs for 2698 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653538562861 -0.00653577294527 -0.00653577294527 Force two-norm initial, final = 5.9656e-05 9.28933e-06 Force max component initial, final = 5.73713e-05 2.36257e-06 Final line search alpha, max atom move = 0.5 1.18128e-06 Iterations, force evaluations = 2698 2699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34172 | 0.34172 | 0.34172 | 0.0 | 2.74 Output | 0.037559 | 0.037559 | 0.037559 | 0.0 | 0.30 Modify | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 0.02 Other | | 0.8875 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21865404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21865404 -0.0065317301 -0.0065317301 0.0057578706 -0.0024251959 0.00013013531 0.019568672 -0.0065317301 0 21865500 -0.0065317781 -0.0065317781 2.6306977e-06 5.9525586e-06 2.0374071e-05 -1.8434537e-05 -0.0065317781 0 21865600 -0.0065318097 -0.0065318097 2.573803e-06 1.3836252e-05 1.8563919e-05 -2.4678762e-05 -0.0065318097 0 21865700 -0.0065318398 -0.0065318398 2.5551656e-06 1.3403747e-05 1.7946129e-05 -2.368438e-05 -0.0065318398 0 21865800 -0.0065318684 -0.0065318684 2.5322648e-06 1.2974831e-05 1.7364802e-05 -2.2742838e-05 -0.0065318684 0 21865900 -0.0065318958 -0.0065318958 2.5056491e-06 1.2563021e-05 1.6807289e-05 -2.1853362e-05 -0.0065318958 0 21866000 -0.0065319219 -0.0065319219 2.475829e-06 1.2167577e-05 1.6272439e-05 -2.1012529e-05 -0.0065319219 0 21866100 -0.0065319469 -0.0065319469 2.443264e-06 1.1787765e-05 1.5759194e-05 -2.0217166e-05 -0.0065319469 0 21866200 -0.0065319708 -0.0065319708 2.4083664e-06 1.1422883e-05 1.5266552e-05 -1.9464336e-05 -0.0065319708 0 21866300 -0.0065319938 -0.0065319938 2.3715066e-06 1.1072268e-05 1.4793565e-05 -1.8751313e-05 -0.0065319938 0 21866400 -0.0065320157 -0.0065320157 2.3330167e-06 1.0735289e-05 1.4339333e-05 -1.8075572e-05 -0.0065320157 0 21866500 -0.0065320369 -0.0065320369 2.2931939e-06 1.0411344e-05 1.3903004e-05 -1.7434767e-05 -0.0065320369 0 21866600 -0.0065320572 -0.0065320572 2.2523043e-06 1.0099863e-05 1.3483768e-05 -1.6826719e-05 -0.0065320572 0 21866700 -0.0065320767 -0.0065320767 2.2105854e-06 9.8003034e-06 1.3080857e-05 -1.6249404e-05 -0.0065320767 0 21866800 -0.0065320955 -0.0065320955 2.168249e-06 9.512147e-06 1.2693542e-05 -1.5700942e-05 -0.0065320955 0 21866900 -0.0065321137 -0.0065321137 2.1254838e-06 9.2349019e-06 1.2321131e-05 -1.5179581e-05 -0.0065321137 0 21867000 -0.0065321312 -0.0065321312 2.0824573e-06 8.9680994e-06 1.1962965e-05 -1.4683693e-05 -0.0065321312 0 21867100 -0.0065321481 -0.0065321481 2.0393179e-06 8.7112929e-06 1.161842e-05 -1.4211759e-05 -0.0065321481 0 21867200 -0.0065321644 -0.0065321644 1.996197e-06 8.4640571e-06 1.12869e-05 -1.3762366e-05 -0.0065321644 0 21867300 -0.0065321803 -0.0065321803 1.9532103e-06 8.2259864e-06 1.0967839e-05 -1.3334195e-05 -0.0065321803 0 21867400 -0.0065321956 -0.0065321956 1.9104596e-06 7.9966944e-06 1.0660701e-05 -1.2926017e-05 -0.0065321956 0 21867500 -0.0065322105 -0.0065322105 1.8680339e-06 7.7758125e-06 1.0364972e-05 -1.2536683e-05 -0.0065322105 0 21867600 -0.0065322249 -0.0065322249 1.8260109e-06 7.5629891e-06 1.0080165e-05 -1.2165121e-05 -0.0065322249 0 21867700 -0.0065322389 -0.0065322389 1.7844579e-06 7.357889e-06 9.8058154e-06 -1.1810331e-05 -0.0065322389 0 21867800 -0.0065322525 -0.0065322525 1.743433e-06 7.1601921e-06 9.541481e-06 -1.1471374e-05 -0.0065322525 0 21867900 -0.0065322658 -0.0065322658 1.7029859e-06 6.969593e-06 9.2867404e-06 -1.1147376e-05 -0.0065322658 0 21868000 -0.0065322786 -0.0065322786 1.6631589e-06 6.7858002e-06 9.0411916e-06 -1.0837515e-05 -0.0065322786 0 21868100 -0.0065322912 -0.0065322912 1.6239873e-06 6.6085353e-06 8.8044518e-06 -1.0541025e-05 -0.0065322912 0 21868200 -0.0065323034 -0.0065323034 1.5855008e-06 6.4375325e-06 8.5761555e-06 -1.0257186e-05 -0.0065323034 0 21868300 -0.0065323154 -0.0065323154 1.5477232e-06 6.2725378e-06 8.3559545e-06 -9.9853227e-06 -0.0065323154 0 21868400 -0.006532327 -0.006532327 1.5106738e-06 6.1133087e-06 8.1435162e-06 -9.7248034e-06 -0.006532327 0 21868500 -0.0065323384 -0.0065323384 1.4743674e-06 5.9596131e-06 7.9385234e-06 -9.4750343e-06 -0.0065323384 0 21868600 -0.0065323495 -0.0065323495 1.438815e-06 5.8112296e-06 7.7406733e-06 -9.2354581e-06 -0.0065323495 0 21868700 -0.0065323604 -0.0065323604 1.4040241e-06 5.6679464e-06 7.5496767e-06 -9.005551e-06 -0.0065323604 0 21868800 -0.006532371 -0.006532371 1.3699991e-06 5.5295609e-06 7.3652575e-06 -8.784821e-06 -0.006532371 0 21868900 -0.0065323815 -0.0065323815 1.336742e-06 5.3958793e-06 7.1871518e-06 -8.5728052e-06 -0.0065323815 0 21869000 -0.0065323917 -0.0065323917 1.3042519e-06 5.2667165e-06 7.0151076e-06 -8.3690683e-06 -0.0065323917 0 21869100 -0.0065324017 -0.0065324017 1.2725263e-06 5.1418952e-06 6.848884e-06 -8.1732003e-06 -0.0065324017 0 21869200 -0.0065324115 -0.0065324115 1.2415605e-06 5.0212459e-06 6.6882509e-06 -7.9848152e-06 -0.0065324115 0 21869300 -0.0065324211 -0.0065324211 1.2113483e-06 4.9046062e-06 6.5329881e-06 -7.8035493e-06 -0.0065324211 0 21869400 -0.0065324305 -0.0065324305 1.1818821e-06 4.7918209e-06 6.3828852e-06 -7.6290596e-06 -0.0065324305 0 21869500 -0.0065324398 -0.0065324398 1.1531531e-06 4.6827412e-06 6.2377408e-06 -7.4610227e-06 -0.0065324398 0 21869600 -0.0065324489 -0.0065324489 1.1251513e-06 4.5772249e-06 6.0973623e-06 -7.2991333e-06 -0.0065324489 0 21869700 -0.0065324578 -0.0065324578 1.0978659e-06 4.4751355e-06 5.9615655e-06 -7.1431032e-06 -0.0065324578 0 21869800 -0.0065324666 -0.0065324666 1.0712854e-06 4.3763425e-06 5.8301741e-06 -6.9926602e-06 -0.0065324666 0 21869900 -0.0065324753 -0.0065324753 1.0453976e-06 4.2807208e-06 5.7030192e-06 -6.8475471e-06 -0.0065324753 0 21870000 -0.0065324838 -0.0065324838 1.0201898e-06 4.1881506e-06 5.5799392e-06 -6.7075205e-06 -0.0065324838 0 21870100 -0.0065324922 -0.0065324922 9.9564867e-07 4.098517e-06 5.4607795e-06 -6.5723505e-06 -0.0065324922 0 21870200 -0.0065325004 -0.0065325004 9.7176087e-07 4.0117101e-06 5.3453918e-06 -6.4418193e-06 -0.0065325004 0 21870300 -0.0065325085 -0.0065325085 9.4851258e-07 3.9276243e-06 5.2336342e-06 -6.3157208e-06 -0.0065325085 0 21870400 -0.0065325165 -0.0065325165 9.2588987e-07 3.8461586e-06 5.1253707e-06 -6.1938596e-06 -0.0065325165 0 21870500 -0.0065325244 -0.0065325244 9.0387866e-07 3.7672159e-06 5.0204709e-06 -6.0760508e-06 -0.0065325244 0 21870600 -0.0065325322 -0.0065325322 8.8246478e-07 3.6907032e-06 4.91881e-06 -5.9621188e-06 -0.0065325322 0 21870700 -0.0065325398 -0.0065325398 8.6163409e-07 3.6165315e-06 4.8202682e-06 -5.8518974e-06 -0.0065325398 0 21870800 -0.0065325474 -0.0065325474 8.4137244e-07 3.5446151e-06 4.7247308e-06 -5.7452286e-06 -0.0065325474 0 21870900 -0.0065325548 -0.0065325548 8.2166573e-07 3.474872e-06 4.6320877e-06 -5.6419625e-06 -0.0065325548 0 21871000 -0.0065325622 -0.0065325622 8.025e-07 3.4072235e-06 4.5422334e-06 -5.5419569e-06 -0.0065325622 0 21871100 -0.0065325694 -0.0065325694 7.8386137e-07 3.341594e-06 4.4550665e-06 -5.4450764e-06 -0.0065325694 0 21871200 -0.0065325766 -0.0065325766 7.6573613e-07 3.2779109e-06 4.3704901e-06 -5.3511926e-06 -0.0065325766 0 21871300 -0.0065325837 -0.0065325837 7.4811075e-07 3.2161046e-06 4.2884108e-06 -5.2601832e-06 -0.0065325837 0 21871400 -0.0065325906 -0.0065325906 7.3097189e-07 3.1561083e-06 4.2087393e-06 -5.171932e-06 -0.0065325906 0 21871500 -0.0065325975 -0.0065325975 7.1430639e-07 3.0978578e-06 4.1313897e-06 -5.0863283e-06 -0.0065325975 0 21871600 -0.0065326044 -0.0065326044 6.9810137e-07 3.0412914e-06 4.0562795e-06 -5.0032668e-06 -0.0065326044 0 21871700 -0.0065326111 -0.0065326111 6.8234413e-07 2.9863499e-06 3.9833297e-06 -4.9226472e-06 -0.0065326111 0 21871800 -0.0065326177 -0.0065326177 6.6702224e-07 2.9329764e-06 3.9124643e-06 -4.844374e-06 -0.0065326177 0 21871900 -0.0065326243 -0.0065326243 6.5212352e-07 2.8811164e-06 3.8436102e-06 -4.7683561e-06 -0.0065326243 0 21872000 -0.0065326308 -0.0065326308 6.3763604e-07 2.8307172e-06 3.7766975e-06 -4.6945066e-06 -0.0065326308 0 21872100 -0.0065326373 -0.0065326373 6.2354813e-07 2.7817285e-06 3.7116586e-06 -4.6227427e-06 -0.0065326373 0 21872200 -0.0065326436 -0.0065326436 6.0984839e-07 2.7341016e-06 3.648429e-06 -4.5529855e-06 -0.0065326436 0 21872300 -0.0065326499 -0.0065326499 5.9652569e-07 2.68779e-06 3.5869465e-06 -4.4851594e-06 -0.0065326499 0 21872400 -0.0065326562 -0.0065326562 5.8356914e-07 2.6427488e-06 3.5271512e-06 -4.4191925e-06 -0.0065326562 0 21872500 -0.0065326623 -0.0065326623 5.7096818e-07 2.5989349e-06 3.4689856e-06 -4.355016e-06 -0.0065326623 0 21872600 -0.0065326684 -0.0065326684 5.5871247e-07 2.5563069e-06 3.4123947e-06 -4.2925642e-06 -0.0065326684 0 21872700 -0.0065326745 -0.0065326745 5.4679191e-07 2.5148249e-06 3.3573251e-06 -4.2317742e-06 -0.0065326745 0 21872800 -0.0065326804 -0.0065326804 5.3519673e-07 2.4744504e-06 3.3037259e-06 -4.1725861e-06 -0.0065326804 0 21872900 -0.0065326864 -0.0065326864 5.2391737e-07 2.4351467e-06 3.2515478e-06 -4.1149424e-06 -0.0065326864 0 21873000 -0.0065326922 -0.0065326922 5.1294457e-07 2.3968781e-06 3.2007437e-06 -4.0587881e-06 -0.0065326922 0 21873100 -0.006532698 -0.006532698 5.0226927e-07 2.3596106e-06 3.1512679e-06 -4.0040707e-06 -0.006532698 0 21873200 -0.0065327038 -0.0065327038 4.918827e-07 2.3233111e-06 3.1030768e-06 -3.9507398e-06 -0.0065327038 0 21873300 -0.0065327095 -0.0065327095 4.8177634e-07 2.2879481e-06 3.0561282e-06 -3.8987473e-06 -0.0065327095 0 21873400 -0.0065327151 -0.0065327151 4.7194188e-07 2.253491e-06 3.0103815e-06 -3.8480469e-06 -0.0065327151 0 21873500 -0.0065327207 -0.0065327207 4.6237128e-07 2.2199105e-06 2.9657977e-06 -3.7985944e-06 -0.0065327207 0 21873600 -0.0065327262 -0.0065327262 4.5305671e-07 2.1871782e-06 2.9223392e-06 -3.7503473e-06 -0.0065327262 0 21873700 -0.0065327317 -0.0065327317 4.4399057e-07 2.1552671e-06 2.8799698e-06 -3.7032652e-06 -0.0065327317 0 21873800 -0.0065327372 -0.0065327372 4.351655e-07 2.1241507e-06 2.8386547e-06 -3.6573089e-06 -0.0065327372 0 21873900 -0.0065327426 -0.0065327426 4.2657435e-07 2.0938039e-06 2.7983601e-06 -3.612441e-06 -0.0065327426 0 21874000 -0.0065327479 -0.0065327479 4.1821017e-07 2.0642023e-06 2.7590539e-06 -3.5686256e-06 -0.0065327479 0 21874100 -0.0065327532 -0.0065327532 4.1006623e-07 2.0353224e-06 2.7207047e-06 -3.5258284e-06 -0.0065327532 0 21874200 -0.0065327584 -0.0065327584 4.02136e-07 2.0071416e-06 2.6832826e-06 -3.4840162e-06 -0.0065327584 0 21874300 -0.0065327637 -0.0065327637 3.9441315e-07 1.9796381e-06 2.6467586e-06 -3.4431572e-06 -0.0065327637 0 21874400 -0.0065327688 -0.0065327688 3.8689153e-07 1.9527908e-06 2.6111047e-06 -3.403221e-06 -0.0065327688 0 21874500 -0.0065327739 -0.0065327739 3.7956519e-07 1.9265796e-06 2.5762941e-06 -3.3641782e-06 -0.0065327739 0 21874600 -0.006532779 -0.006532779 3.7242835e-07 1.9009848e-06 2.5423009e-06 -3.3260006e-06 -0.006532779 0 21874700 -0.0065327841 -0.0065327841 3.6547542e-07 1.8759876e-06 2.5090998e-06 -3.2886612e-06 -0.0065327841 0 21874800 -0.0065327891 -0.0065327891 3.5870099e-07 1.8515698e-06 2.476667e-06 -3.2521338e-06 -0.0065327891 0 21874900 -0.006532794 -0.006532794 3.5209977e-07 1.8277138e-06 2.444979e-06 -3.2163935e-06 -0.006532794 0 21875000 -0.0065327989 -0.0065327989 3.456667e-07 1.8044028e-06 2.4140133e-06 -3.1814161e-06 -0.0065327989 0 21875100 -0.0065328038 -0.0065328038 3.3939682e-07 1.7816204e-06 2.3837484e-06 -3.1471784e-06 -0.0065328038 0 21875200 -0.0065328086 -0.0065328086 3.3328535e-07 1.7593508e-06 2.3541633e-06 -3.113658e-06 -0.0065328086 0 21875300 -0.0065328134 -0.0065328134 3.2732766e-07 1.7375788e-06 2.3252378e-06 -3.0808336e-06 -0.0065328134 0 21875400 -0.0065328182 -0.0065328182 3.2151927e-07 1.7162897e-06 2.2969524e-06 -3.0486843e-06 -0.0065328182 0 21875404 -0.0065328184 -0.0065328184 3.2128997e-07 1.715448e-06 2.2958341e-06 -3.0474121e-06 -0.0065328184 0 Loop time of 46.5449 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653173006716 -0.00653281835128 -0.00653281839874 Force two-norm initial, final = 5.54503e-05 6.8889e-06 Force max component initial, final = 5.18158e-05 1.53164e-06 Final line search alpha, max atom move = 1 1.53164e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.912 | 41.912 | 41.912 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.118 | 1.118 | 1.118 | 0.0 | 2.40 Output | 0.064577 | 0.064577 | 0.064577 | 0.0 | 0.14 Modify | 0.069643 | 0.069643 | 0.069643 | 0.0 | 0.15 Other | | 3.381 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21875404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21875404 -0.0065295059 -0.0065295059 0.0048326024 -0.001601958 0.00013811687 0.015961648 -0.0065295059 0 21875500 -0.0065295312 -0.0065295312 2.3455601e-06 3.4498239e-06 1.1401561e-05 -7.8147047e-06 -0.0065295312 0 21875600 -0.0065295461 -0.0065295461 2.2623902e-06 9.2684177e-06 1.0777974e-05 -1.3259221e-05 -0.0065295461 0 21875700 -0.0065295604 -0.0065295604 2.2124849e-06 9.0079616e-06 1.0456009e-05 -1.2826516e-05 -0.0065295604 0 21875800 -0.0065295742 -0.0065295742 2.1628505e-06 8.747747e-06 1.0153449e-05 -1.2412644e-05 -0.0065295742 0 21875900 -0.0065295876 -0.0065295876 2.1135802e-06 8.4971851e-06 9.862237e-06 -1.2018681e-05 -0.0065295876 0 21876000 -0.0065296005 -0.0065296005 2.0647666e-06 8.2558948e-06 9.5818713e-06 -1.1643466e-05 -0.0065296005 0 21876100 -0.006529613 -0.006529613 2.0164901e-06 8.02349e-06 9.3118942e-06 -1.1285914e-05 -0.006529613 0 21876200 -0.0065296252 -0.0065296252 1.9688205e-06 7.7996019e-06 9.0518696e-06 -1.094501e-05 -0.0065296252 0 21876300 -0.006529637 -0.006529637 1.9218175e-06 7.5838787e-06 8.8013818e-06 -1.0619808e-05 -0.006529637 0 21876400 -0.0065296484 -0.0065296484 1.875532e-06 7.3759843e-06 8.5600342e-06 -1.0309423e-05 -0.0065296484 0 21876500 -0.0065296596 -0.0065296596 1.8300069e-06 7.1755981e-06 8.3274482e-06 -1.0013026e-05 -0.0065296596 0 21876600 -0.0065296704 -0.0065296704 1.7852781e-06 6.9824135e-06 8.1032628e-06 -9.7298419e-06 -0.0065296704 0 21876700 -0.006529681 -0.006529681 1.7413749e-06 6.7961377e-06 7.8871331e-06 -9.4591461e-06 -0.006529681 0 21876800 -0.0065296913 -0.0065296913 1.6983208e-06 6.616491e-06 7.6787299e-06 -9.2002585e-06 -0.0065296913 0 21876900 -0.0065297013 -0.0065297013 1.6561344e-06 6.4432062e-06 7.4777389e-06 -8.952542e-06 -0.0065297013 0 21877000 -0.0065297111 -0.0065297111 1.6148293e-06 6.2760275e-06 7.2838597e-06 -8.7153993e-06 -0.0065297111 0 21877100 -0.0065297207 -0.0065297207 1.5744152e-06 6.1147106e-06 7.0968053e-06 -8.4882702e-06 -0.0065297207 0 21877200 -0.00652973 -0.00652973 1.5348983e-06 5.959022e-06 6.9163014e-06 -8.2706284e-06 -0.00652973 0 21877300 -0.0065297392 -0.0065297392 1.4962813e-06 5.808738e-06 6.7420861e-06 -8.0619802e-06 -0.0065297392 0 21877400 -0.0065297481 -0.0065297481 1.458564e-06 5.6636449e-06 6.5739086e-06 -7.8618613e-06 -0.0065297481 0 21877500 -0.0065297569 -0.0065297569 1.4217439e-06 5.5235381e-06 6.4115293e-06 -7.6698356e-06 -0.0065297569 0 21877600 -0.0065297655 -0.0065297655 1.385816e-06 5.3882219e-06 6.254719e-06 -7.4854927e-06 -0.0065297655 0 21877700 -0.006529774 -0.006529774 1.3507735e-06 5.2575088e-06 6.1032584e-06 -7.3084466e-06 -0.006529774 0 21877800 -0.0065297822 -0.0065297822 1.3166079e-06 5.1312197e-06 5.9569378e-06 -7.1383338e-06 -0.0065297822 0 21877900 -0.0065297904 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1.0204558e-06 4.0772168e-06 4.7362272e-06 -5.7520766e-06 -0.0065298577 0 21878900 -0.0065298646 -0.0065298646 9.9506574e-07 3.9897059e-06 4.6349072e-06 -5.6394159e-06 -0.0065298646 0 21879000 -0.0065298714 -0.0065298714 9.7037928e-07 3.9049731e-06 4.5368073e-06 -5.5306425e-06 -0.0065298714 0 21879100 -0.0065298782 -0.0065298782 9.4637975e-07 3.8229153e-06 4.4418075e-06 -5.4255835e-06 -0.0065298782 0 21879200 -0.0065298848 -0.0065298848 9.2305042e-07 3.7434335e-06 4.3497927e-06 -5.324075e-06 -0.0065298848 0 21879300 -0.0065298914 -0.0065298914 9.0037466e-07 3.6664328e-06 4.2606528e-06 -5.2259616e-06 -0.0065298914 0 21879400 -0.0065298979 -0.0065298979 8.7833594e-07 3.5918223e-06 4.1742817e-06 -5.1310961e-06 -0.0065298979 0 21879500 -0.0065299043 -0.0065299043 8.5691783e-07 3.5195145e-06 4.0905779e-06 -5.0393389e-06 -0.0065299043 0 21879600 -0.0065299106 -0.0065299106 8.3610412e-07 3.4494255e-06 4.009444e-06 -4.9505572e-06 -0.0065299106 0 21879700 -0.0065299169 -0.0065299169 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2.8543514e-06 3.3206142e-06 -4.2015604e-06 -0.0065299701 0 21880700 -0.0065299758 -0.0065299758 6.4263383e-07 2.8040007e-06 3.2623289e-06 -4.1384281e-06 -0.0065299758 0 21880800 -0.0065299813 -0.0065299813 6.2789548e-07 2.7550876e-06 3.2057069e-06 -4.0771081e-06 -0.0065299813 0 21880900 -0.0065299869 -0.0065299869 6.1357409e-07 2.7075624e-06 3.1506905e-06 -4.0175306e-06 -0.0065299869 0 21881000 -0.0065299923 -0.0065299923 5.9965735e-07 2.6613771e-06 3.0972243e-06 -3.9596294e-06 -0.0065299923 0 21881100 -0.0065299977 -0.0065299977 5.8613331e-07 2.6164857e-06 3.045255e-06 -3.9033408e-06 -0.0065299977 0 21881200 -0.0065300031 -0.0065300031 5.7299029e-07 2.5728441e-06 2.9947312e-06 -3.8486044e-06 -0.0065300031 0 21881300 -0.0065300084 -0.0065300084 5.6021693e-07 2.5304095e-06 2.9456037e-06 -3.7953624e-06 -0.0065300084 0 21881400 -0.0065300137 -0.0065300137 5.4780219e-07 2.489141e-06 2.897825e-06 -3.7435595e-06 -0.0065300137 0 21881500 -0.0065300189 -0.0065300189 5.3573533e-07 2.4489993e-06 2.8513495e-06 -3.6931428e-06 -0.0065300189 0 21881600 -0.0065300241 -0.0065300241 5.240059e-07 2.4099463e-06 2.8061333e-06 -3.6440619e-06 -0.0065300241 0 21881700 -0.0065300292 -0.0065300292 5.1260375e-07 2.3719457e-06 2.7621341e-06 -3.5962685e-06 -0.0065300292 0 21881800 -0.0065300343 -0.0065300343 5.0151901e-07 2.3349623e-06 2.7193112e-06 -3.5497165e-06 -0.0065300343 0 21881900 -0.0065300394 -0.0065300394 4.9074211e-07 2.2989622e-06 2.6776256e-06 -3.5043615e-06 -0.0065300394 0 21882000 -0.0065300444 -0.0065300444 4.8026373e-07 2.263913e-06 2.6370395e-06 -3.4601614e-06 -0.0065300444 0 21882100 -0.0065300494 -0.0065300494 4.7007486e-07 2.2297833e-06 2.5975168e-06 -3.4170755e-06 -0.0065300494 0 21882200 -0.0065300543 -0.0065300543 4.6016674e-07 2.1965429e-06 2.5590224e-06 -3.3750651e-06 -0.0065300543 0 21882300 -0.0065300592 -0.0065300592 4.5053083e-07 2.1641627e-06 2.5215227e-06 -3.3340929e-06 -0.0065300592 0 21882400 -0.006530064 -0.006530064 4.4115892e-07 2.1326149e-06 2.4849854e-06 -3.2941235e-06 -0.006530064 0 21882500 -0.0065300689 -0.0065300689 4.32043e-07 2.1018723e-06 2.4493793e-06 -3.2551226e-06 -0.0065300689 0 21882600 -0.0065300736 -0.0065300736 4.231753e-07 2.071909e-06 2.4146743e-06 -3.2170574e-06 -0.0065300736 0 21882700 -0.0065300784 -0.0065300784 4.1454831e-07 2.0427e-06 2.3808414e-06 -3.1798965e-06 -0.0065300784 0 21882800 -0.0065300831 -0.0065300831 4.0615472e-07 2.0142212e-06 2.3478529e-06 -3.1436099e-06 -0.0065300831 0 21882900 -0.0065300878 -0.0065300878 3.9798748e-07 1.9864493e-06 2.3156816e-06 -3.1081685e-06 -0.0065300878 0 21883000 -0.0065300924 -0.0065300924 3.9003974e-07 1.959362e-06 2.2843019e-06 -3.0735447e-06 -0.0065300924 0 21883100 -0.006530097 -0.006530097 3.8230485e-07 1.9329376e-06 2.2536887e-06 -3.0397117e-06 -0.006530097 0 21883200 -0.0065301016 -0.0065301016 3.747764e-07 1.9071553e-06 2.2238178e-06 -3.0066439e-06 -0.0065301016 0 21883300 -0.0065301061 -0.0065301061 3.6744813e-07 1.881995e-06 2.1946662e-06 -2.9743168e-06 -0.0065301061 0 21883400 -0.0065301106 -0.0065301106 3.6031402e-07 1.8574374e-06 2.1662114e-06 -2.9427067e-06 -0.0065301106 0 21883500 -0.0065301151 -0.0065301151 3.5336821e-07 1.8334637e-06 2.1384318e-06 -2.9117909e-06 -0.0065301151 0 21883600 -0.0065301196 -0.0065301196 3.4660505e-07 1.8100561e-06 2.1113066e-06 -2.8815475e-06 -0.0065301196 0 21883700 -0.006530124 -0.006530124 3.4001906e-07 1.787197e-06 2.0848157e-06 -2.8519555e-06 -0.006530124 0 21883800 -0.0065301284 -0.0065301284 3.3360491e-07 1.7648698e-06 2.0589397e-06 -2.8229948e-06 -0.0065301284 0 21883900 -0.0065301327 -0.0065301327 3.2735745e-07 1.7430583e-06 2.03366e-06 -2.7946459e-06 -0.0065301327 0 21884000 -0.0065301371 -0.0065301371 3.2127172e-07 1.7217468e-06 2.0089584e-06 -2.76689e-06 -0.0065301371 0 21884100 -0.0065301414 -0.0065301414 3.1534288e-07 1.7009202e-06 1.9848176e-06 -2.7397092e-06 -0.0065301414 0 21884200 -0.0065301456 -0.0065301456 3.0956625e-07 1.6805642e-06 1.9612207e-06 -2.7130861e-06 -0.0065301456 0 21884300 -0.0065301499 -0.0065301499 3.0393731e-07 1.6606645e-06 1.9381516e-06 -2.6870041e-06 -0.0065301499 0 21884400 -0.0065301541 -0.0065301541 2.9845171e-07 1.6412077e-06 1.9155946e-06 -2.6614471e-06 -0.0065301541 0 21884500 -0.0065301583 -0.0065301583 2.9310517e-07 1.6221806e-06 1.8935344e-06 -2.6363995e-06 -0.0065301583 0 21884600 -0.0065301625 -0.0065301625 2.878936e-07 1.6035707e-06 1.8719566e-06 -2.6118465e-06 -0.0065301625 0 21884700 -0.0065301666 -0.0065301666 2.82813e-07 1.5853656e-06 1.850847e-06 -2.5877736e-06 -0.0065301666 0 21884800 -0.0065301707 -0.0065301707 2.7785956e-07 1.5675537e-06 1.830192e-06 -2.564167e-06 -0.0065301707 0 21884900 -0.0065301748 -0.0065301748 2.7302952e-07 1.5501235e-06 1.8099784e-06 -2.5410133e-06 -0.0065301748 0 21885000 -0.0065301789 -0.0065301789 2.6831928e-07 1.533064e-06 1.7901935e-06 -2.5182997e-06 -0.0065301789 0 21885100 -0.0065301829 -0.0065301829 2.6372534e-07 1.5163646e-06 1.770825e-06 -2.4960136e-06 -0.0065301829 0 21885200 -0.0065301869 -0.0065301869 2.5924432e-07 1.500015e-06 1.751861e-06 -2.474143e-06 -0.0065301869 0 21885300 -0.0065301909 -0.0065301909 2.5487295e-07 1.4840052e-06 1.73329e-06 -2.4526764e-06 -0.0065301909 0 21885400 -0.0065301949 -0.0065301949 2.5060803e-07 1.4683257e-06 1.715101e-06 -2.4316026e-06 -0.0065301949 0 21885404 -0.006530195 -0.006530195 2.5043961e-07 1.4677052e-06 1.7143813e-06 -2.4307677e-06 -0.006530195 0 Loop time of 46.2314 on 1 procs for 10000 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652950589299 -0.00653019499402 -0.00653019503355 Force two-norm initial, final = 4.43414e-05 6.28675e-06 Force max component initial, final = 4.22832e-05 1.2722e-06 Final line search alpha, max atom move = 1 1.2722e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.472 | 41.472 | 41.472 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1109 | 1.1109 | 1.1109 | 0.0 | 2.40 Output | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.05 Modify | 0.03129 | 0.03129 | 0.03129 | 0.0 | 0.07 Other | | 3.593 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21885404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21885404 -0.0065278795 -0.0065278795 0.0034259778 -0.0015454177 0.0001114013 0.01171195 -0.0065278795 0 21885500 -0.0065278949 -0.0065278949 2.0449402e-06 2.5357043e-06 8.8228331e-06 -5.2237167e-06 -0.0065278949 0 21885600 -0.0065279046 -0.0065279046 1.9723397e-06 7.4275144e-06 7.8165064e-06 -9.3270018e-06 -0.0065279046 0 21885700 -0.006527914 -0.006527914 1.9240617e-06 7.2303498e-06 7.5929717e-06 -9.0511366e-06 -0.006527914 0 21885800 -0.0065279232 -0.0065279232 1.8766513e-06 7.0317318e-06 7.3843968e-06 -8.7861747e-06 -0.0065279232 0 21885900 -0.0065279321 -0.0065279321 1.830128e-06 6.8402007e-06 7.1833191e-06 -8.5331357e-06 -0.0065279321 0 21886000 -0.0065279407 -0.0065279407 1.7845145e-06 6.6554936e-06 6.9894164e-06 -8.2913666e-06 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21887000 -0.0065280167 -0.0065280167 1.3803512e-06 5.1292327e-06 5.3875557e-06 -6.3757349e-06 -0.0065280167 0 21887100 -0.0065280235 -0.0065280235 1.3451033e-06 5.0039531e-06 5.2560985e-06 -6.2247415e-06 -0.0065280235 0 21887200 -0.0065280301 -0.0065280301 1.3107614e-06 4.8828988e-06 5.1290785e-06 -6.0796932e-06 -0.0065280301 0 21887300 -0.0065280366 -0.0065280366 1.277312e-06 4.7659082e-06 5.0063257e-06 -5.9402981e-06 -0.0065280366 0 21887400 -0.0065280431 -0.0065280431 1.2447408e-06 4.6528263e-06 4.887677e-06 -5.8062808e-06 -0.0065280431 0 21887500 -0.0065280494 -0.0065280494 1.2130329e-06 4.5435044e-06 4.772976e-06 -5.6773818e-06 -0.0065280494 0 21887600 -0.0065280556 -0.0065280556 1.1821724e-06 4.4378003e-06 4.662073e-06 -5.553356e-06 -0.0065280556 0 21887700 -0.0065280617 -0.0065280617 1.1521432e-06 4.3355772e-06 4.5548245e-06 -5.433972e-06 -0.0065280617 0 21887800 -0.0065280677 -0.0065280677 1.1229285e-06 4.2367042e-06 4.4510925e-06 -5.3190114e-06 -0.0065280677 0 21887900 -0.0065280736 -0.0065280736 1.0945112e-06 4.1410557e-06 4.3507453e-06 -5.2082674e-06 -0.0065280736 0 21888000 -0.0065280794 -0.0065280794 1.0668741e-06 4.0485113e-06 4.2536559e-06 -5.101545e-06 -0.0065280794 0 21888100 -0.0065280852 -0.0065280852 1.0399997e-06 3.9589553e-06 4.1597031e-06 -4.9986593e-06 -0.0065280852 0 21888200 -0.0065280909 -0.0065280909 1.0138704e-06 3.8722769e-06 4.0687701e-06 -4.8994357e-06 -0.0065280909 0 21888300 -0.0065280965 -0.0065280965 9.8846872e-07 3.7883696e-06 3.9807453e-06 -4.8037087e-06 -0.0065280965 0 21888400 -0.006528102 -0.006528102 9.6377694e-07 3.7071312e-06 3.8955212e-06 -4.7113215e-06 -0.006528102 0 21888500 -0.0065281075 -0.0065281075 9.3977758e-07 3.6284637e-06 3.8129948e-06 -4.6221258e-06 -0.0065281075 0 21888600 -0.0065281129 -0.0065281129 9.1645319e-07 3.5522731e-06 3.7330673e-06 -4.5359808e-06 -0.0065281129 0 21888700 -0.0065281182 -0.0065281182 8.937865e-07 3.4784689e-06 3.6556437e-06 -4.452753e-06 -0.0065281182 0 21888800 -0.0065281235 -0.0065281235 8.717604e-07 3.4069643e-06 3.5806329e-06 -4.372316e-06 -0.0065281235 0 21888900 -0.0065281287 -0.0065281287 8.5035798e-07 3.3376761e-06 3.5079474e-06 -4.2945496e-06 -0.0065281287 0 21889000 -0.0065281339 -0.0065281339 8.2956256e-07 3.2705242e-06 3.4375032e-06 -4.2193397e-06 -0.0065281339 0 21889100 -0.006528139 -0.006528139 8.0935772e-07 3.2054317e-06 3.3692195e-06 -4.1465781e-06 -0.006528139 0 21889200 -0.006528144 -0.006528144 7.8972729e-07 3.1423248e-06 3.3030187e-06 -4.0761617e-06 -0.006528144 0 21889300 -0.006528149 -0.006528149 7.706554e-07 3.0811326e-06 3.2388265e-06 -4.0079929e-06 -0.006528149 0 21889400 -0.006528154 -0.006528154 7.5212645e-07 3.0217867e-06 3.1765711e-06 -3.9419785e-06 -0.006528154 0 21889500 -0.0065281589 -0.0065281589 7.3412517e-07 2.9642218e-06 3.1161838e-06 -3.8780301e-06 -0.0065281589 0 21889600 -0.0065281637 -0.0065281637 7.166366e-07 2.9083748e-06 3.0575985e-06 -3.8160634e-06 -0.0065281637 0 21889700 -0.0065281685 -0.0065281685 6.9964609e-07 2.8541852e-06 3.0007516e-06 -3.7559985e-06 -0.0065281685 0 21889800 -0.0065281733 -0.0065281733 6.8313932e-07 2.8015947e-06 2.9455821e-06 -3.6977588e-06 -0.0065281733 0 21889900 -0.006528178 -0.006528178 6.6710229e-07 2.7505475e-06 2.8920311e-06 -3.6412718e-06 -0.006528178 0 21890000 -0.0065281827 -0.0065281827 6.5152134e-07 2.7009897e-06 2.8400424e-06 -3.586468e-06 -0.0065281827 0 21890100 -0.0065281873 -0.0065281873 6.3638314e-07 2.6528695e-06 2.7895614e-06 -3.5332815e-06 -0.0065281873 0 21890200 -0.0065281919 -0.0065281919 6.2167468e-07 2.6061373e-06 2.7405361e-06 -3.4816493e-06 -0.0065281919 0 21890300 -0.0065281965 -0.0065281965 6.073833e-07 2.5607451e-06 2.6929162e-06 -3.4315113e-06 -0.0065281965 0 21890400 -0.006528201 -0.006528201 5.9349664e-07 2.5166468e-06 2.6466533e-06 -3.3828101e-06 -0.006528201 0 21890500 -0.0065282055 -0.0065282055 5.8000269e-07 2.4737982e-06 2.6017009e-06 -3.335491e-06 -0.0065282055 0 21890600 -0.0065282099 -0.0065282099 5.6688975e-07 2.4321566e-06 2.5580144e-06 -3.2895018e-06 -0.0065282099 0 21890700 -0.0065282144 -0.0065282144 5.5414642e-07 2.391681e-06 2.5155506e-06 -3.2447924e-06 -0.0065282144 0 21890800 -0.0065282187 -0.0065282187 5.4176163e-07 2.3523319e-06 2.4742682e-06 -3.2013152e-06 -0.0065282187 0 21890900 -0.0065282231 -0.0065282231 5.2972464e-07 2.3140712e-06 2.4341273e-06 -3.1590246e-06 -0.0065282231 0 21891000 -0.0065282274 -0.0065282274 5.1802496e-07 2.2768624e-06 2.3950894e-06 -3.117877e-06 -0.0065282274 0 21891100 -0.0065282317 -0.0065282317 5.0665245e-07 2.2406703e-06 2.3571177e-06 -3.0778307e-06 -0.0065282317 0 21891200 -0.0065282359 -0.0065282359 4.9559723e-07 2.2054609e-06 2.3201765e-06 -3.0388457e-06 -0.0065282359 0 21891300 -0.0065282401 -0.0065282401 4.8484973e-07 2.1712016e-06 2.2842316e-06 -3.000884e-06 -0.0065282401 0 21891400 -0.0065282443 -0.0065282443 4.7440062e-07 2.1378609e-06 2.2492499e-06 -2.963909e-06 -0.0065282443 0 21891500 -0.0065282485 -0.0065282485 4.6424087e-07 2.1054084e-06 2.2151998e-06 -2.9278856e-06 -0.0065282485 0 21891600 -0.0065282526 -0.0065282526 4.5436174e-07 2.0738151e-06 2.1820505e-06 -2.8927804e-06 -0.0065282526 0 21891700 -0.0065282567 -0.0065282567 4.4475473e-07 2.0430528e-06 2.1497726e-06 -2.8585612e-06 -0.0065282567 0 21891800 -0.0065282608 -0.0065282608 4.3541157e-07 2.0130944e-06 2.1183377e-06 -2.8251974e-06 -0.0065282608 0 21891900 -0.0065282649 -0.0065282649 4.2632428e-07 1.9839137e-06 2.0877184e-06 -2.7926593e-06 -0.0065282649 0 21892000 -0.0065282689 -0.0065282689 4.174851e-07 1.9554857e-06 2.0578883e-06 -2.7609187e-06 -0.0065282689 0 21892100 -0.0065282729 -0.0065282729 4.0888651e-07 1.9277861e-06 2.0288219e-06 -2.7299485e-06 -0.0065282729 0 21892200 -0.0065282768 -0.0065282768 4.0052123e-07 1.9007915e-06 2.0004948e-06 -2.6997226e-06 -0.0065282768 0 21892300 -0.0065282808 -0.0065282808 3.9238219e-07 1.8744793e-06 1.9728834e-06 -2.6702161e-06 -0.0065282808 0 21892400 -0.0065282847 -0.0065282847 3.8446255e-07 1.8488278e-06 1.9459647e-06 -2.6414049e-06 -0.0065282847 0 21892500 -0.0065282886 -0.0065282886 3.7675567e-07 1.8238162e-06 1.919717e-06 -2.6132662e-06 -0.0065282886 0 21892600 -0.0065282925 -0.0065282925 3.6925513e-07 1.7994241e-06 1.8941189e-06 -2.5857777e-06 -0.0065282925 0 21892700 -0.0065282963 -0.0065282963 3.619547e-07 1.7756322e-06 1.8691502e-06 -2.5589182e-06 -0.0065282963 0 21892800 -0.0065283002 -0.0065283002 3.5484835e-07 1.7524215e-06 1.8447909e-06 -2.5326674e-06 -0.0065283002 0 21892900 -0.006528304 -0.006528304 3.4793024e-07 1.7297741e-06 1.8210223e-06 -2.5070056e-06 -0.006528304 0 21893000 -0.0065283077 -0.0065283077 3.4119469e-07 1.7076723e-06 1.7978258e-06 -2.481914e-06 -0.0065283077 0 21893100 -0.0065283115 -0.0065283115 3.3463623e-07 1.6860994e-06 1.7751838e-06 -2.4573745e-06 -0.0065283115 0 21893200 -0.0065283152 -0.0065283152 3.2824954e-07 1.6650389e-06 1.7530793e-06 -2.4333697e-06 -0.0065283152 0 21893300 -0.0065283189 -0.0065283189 3.2202949e-07 1.6444753e-06 1.7314958e-06 -2.4098827e-06 -0.0065283189 0 21893400 -0.0065283226 -0.0065283226 3.159711e-07 1.6243934e-06 1.7104173e-06 -2.3868975e-06 -0.0065283226 0 21893500 -0.0065283263 -0.0065283263 3.1006954e-07 1.6047785e-06 1.6898286e-06 -2.3643985e-06 -0.0065283263 0 21893600 -0.00652833 -0.00652833 3.0432014e-07 1.5856164e-06 1.6697148e-06 -2.3423708e-06 -0.00652833 0 21893700 -0.0065283336 -0.0065283336 2.9871836e-07 1.5668936e-06 1.6500615e-06 -2.3208e-06 -0.0065283336 0 21893800 -0.0065283372 -0.0065283372 2.9325984e-07 1.5485969e-06 1.630855e-06 -2.2996723e-06 -0.0065283372 0 21893900 -0.0065283408 -0.0065283408 2.8794033e-07 1.5307134e-06 1.6120819e-06 -2.2789744e-06 -0.0065283408 0 21894000 -0.0065283444 -0.0065283444 2.8275573e-07 1.5132311e-06 1.5937294e-06 -2.2586933e-06 -0.0065283444 0 21894100 -0.0065283479 -0.0065283479 2.7770205e-07 1.4961379e-06 1.575785e-06 -2.2388167e-06 -0.0065283479 0 21894200 -0.0065283514 -0.0065283514 2.7277544e-07 1.4794223e-06 1.5582367e-06 -2.2193327e-06 -0.0065283514 0 21894300 -0.0065283549 -0.0065283549 2.6797218e-07 1.4630735e-06 1.5410729e-06 -2.2002298e-06 -0.0065283549 0 21894400 -0.0065283584 -0.0065283584 2.6328865e-07 1.4470805e-06 1.5242823e-06 -2.1814968e-06 -0.0065283584 0 21894500 -0.0065283619 -0.0065283619 2.5872136e-07 1.4314331e-06 1.5078541e-06 -2.1631231e-06 -0.0065283619 0 21894600 -0.0065283654 -0.0065283654 2.5426691e-07 1.4161213e-06 1.4917778e-06 -2.1450984e-06 -0.0065283654 0 21894700 -0.0065283688 -0.0065283688 2.4992204e-07 1.4011355e-06 1.4760433e-06 -2.1274126e-06 -0.0065283688 0 21894800 -0.0065283722 -0.0065283722 2.4568355e-07 1.3864662e-06 1.4606408e-06 -2.1100563e-06 -0.0065283722 0 21894900 -0.0065283756 -0.0065283756 2.4154837e-07 1.3721044e-06 1.4455608e-06 -2.0930201e-06 -0.0065283756 0 21895000 -0.006528379 -0.006528379 2.3751354e-07 1.3580415e-06 1.4307942e-06 -2.0762951e-06 -0.006528379 0 21895100 -0.0065283824 -0.0065283824 2.3357615e-07 1.3442689e-06 1.4163321e-06 -2.0598726e-06 -0.0065283824 0 21895200 -0.0065283857 -0.0065283857 2.2973342e-07 1.3307785e-06 1.402166e-06 -2.0437443e-06 -0.0065283857 0 21895300 -0.0065283891 -0.0065283891 2.2598263e-07 1.3175625e-06 1.3882876e-06 -2.0279022e-06 -0.0065283891 0 21895400 -0.0065283924 -0.0065283924 2.2232118e-07 1.3046131e-06 1.3746889e-06 -2.0123385e-06 -0.0065283924 0 21895404 -0.0065283925 -0.0065283925 2.2217654e-07 1.3041006e-06 1.3741506e-06 -2.0117216e-06 -0.0065283925 0 Loop time of 46.4255 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652787951809 -0.0065283924921 -0.0065283925252 Force two-norm initial, final = 3.29169e-05 5.75261e-06 Force max component initial, final = 3.10367e-05 1.11023e-06 Final line search alpha, max atom move = 1 1.11023e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1809 | 1.1809 | 1.1809 | 0.0 | 2.54 Output | 0.043604 | 0.043604 | 0.043604 | 0.0 | 0.09 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.32 Other | | 3.263 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21895404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21895404 -0.0065267761 -0.0065267761 0.0024204325 -0.0010983007 0.00010366478 0.0082559334 -0.0065267761 0 21895500 -0.0065267852 -0.0065267852 1.6256143e-06 2.0914154e-06 6.2212327e-06 -3.4358053e-06 -0.0065267852 0 21895600 -0.0065267915 -0.0065267915 1.5687774e-06 5.577238e-06 5.4917698e-06 -6.3626755e-06 -0.0065267915 0 21895700 -0.0065267977 -0.0065267977 1.5287333e-06 5.4385752e-06 5.3441669e-06 -6.1965421e-06 -0.0065267977 0 21895800 -0.0065268038 -0.0065268038 1.4896562e-06 5.2985642e-06 5.2066225e-06 -6.0362181e-06 -0.0065268038 0 21895900 -0.0065268097 -0.0065268097 1.4515334e-06 5.1633404e-06 5.0738083e-06 -5.8825485e-06 -0.0065268097 0 21895946 -0.0065268123 -0.0065268123 1.4346872e-06 5.1040074e-06 5.0155318e-06 -5.8154775e-06 -0.0065268123 0 Loop time of 2.56486 on 1 procs for 542 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652677609823 -0.0065268123367 -0.0065268123367 Force two-norm initial, final = 2.35366e-05 7.62e-06 Force max component initial, final = 2.1884e-05 1.83175e-06 Final line search alpha, max atom move = 0.5 9.15877e-07 Iterations, force evaluations = 542 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3387 | 2.3387 | 2.3387 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050897 | 0.050897 | 0.050897 | 0.0 | 1.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.03 Other | | 0.1742 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21895946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21895946 -0.0065256888 -0.0065256888 0.0016800917 -0.00042025064 0.00019721212 0.0052633136 -0.0065256888 0 21896000 -0.006525695 -0.006525695 3.0997089e-06 -2.9360511e-05 -4.0934709e-06 4.2753109e-05 -0.006525695 0 21896100 -0.0065257042 -0.0065257042 2.1198293e-06 7.9230696e-06 7.5659414e-06 -9.1295231e-06 -0.0065257042 0 21896200 -0.0065257131 -0.0065257131 2.0685821e-06 7.7456288e-06 7.3304535e-06 -8.870336e-06 -0.0065257131 0 21896300 -0.0065257217 -0.0065257217 2.018328e-06 7.5315032e-06 7.1278009e-06 -8.6043201e-06 -0.0065257217 0 21896400 -0.00652573 -0.00652573 1.9690126e-06 7.3249232e-06 6.9324528e-06 -8.3503383e-06 -0.00652573 0 21896500 -0.0065257381 -0.0065257381 1.9206578e-06 7.1256821e-06 6.7440302e-06 -8.1077389e-06 -0.0065257381 0 21896600 -0.006525746 -0.006525746 1.8732807e-06 6.9334877e-06 6.5622581e-06 -7.8759038e-06 -0.006525746 0 21896700 -0.0065257537 -0.0065257537 1.8268936e-06 6.7480604e-06 6.3868735e-06 -7.6542532e-06 -0.0065257537 0 21896800 -0.0065257612 -0.0065257612 1.7815048e-06 6.5691327e-06 6.2176248e-06 -7.4422432e-06 -0.0065257612 0 21896900 -0.0065257685 -0.0065257685 1.7371189e-06 6.3964486e-06 6.0542712e-06 -7.2393631e-06 -0.0065257685 0 21897000 -0.0065257756 -0.0065257756 1.6937374e-06 6.2297632e-06 5.8965821e-06 -7.0451331e-06 -0.0065257756 0 21897100 -0.0065257826 -0.0065257826 1.6513586e-06 6.068842e-06 5.7443368e-06 -6.8591028e-06 -0.0065257826 0 21897200 -0.0065257893 -0.0065257893 1.6099787e-06 5.9134605e-06 5.5973239e-06 -6.6808483e-06 -0.0065257893 0 21897300 -0.006525796 -0.006525796 1.5695912e-06 5.7634038e-06 5.4553411e-06 -6.5099713e-06 -0.006525796 0 21897400 -0.0065258025 -0.0065258025 1.5301879e-06 5.6184661e-06 5.3181943e-06 -6.3460968e-06 -0.0065258025 0 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21905700 -0.0065261471 -0.0065261471 2.5400327e-07 1.380373e-06 1.3053343e-06 -1.9236975e-06 -0.0065261471 0 21905800 -0.0065261502 -0.0065261502 2.4986014e-07 1.366289e-06 1.2919971e-06 -1.9087057e-06 -0.0065261502 0 21905900 -0.0065261533 -0.0065261533 2.4581397e-07 1.3524949e-06 1.2789345e-06 -1.8939874e-06 -0.0065261533 0 21905946 -0.0065261547 -0.0065261547 2.4398455e-07 1.3462447e-06 1.2730158e-06 -1.8873068e-06 -0.0065261547 0 Loop time of 46.4195 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652568883887 -0.00652615465091 -0.00652615468147 Force two-norm initial, final = 1.708e-05 5.52802e-06 Force max component initial, final = 1.39536e-05 1.0343e-06 Final line search alpha, max atom move = 1 1.0343e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.713 | 41.713 | 41.713 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3501 | 1.3501 | 1.3501 | 0.0 | 2.91 Output | 0.019604 | 0.019604 | 0.019604 | 0.0 | 0.04 Modify | 0.073092 | 0.073092 | 0.073092 | 0.0 | 0.16 Other | | 3.264 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21905946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21905946 -0.0065259383 -0.0065259383 0.00033281055 -0.00056632433 -5.2690608e-05 0.0016174466 -0.0065259383 0 21906000 -0.0065259402 -0.0065259402 7.6786826e-07 -1.7490187e-05 3.6523734e-06 1.6141418e-05 -0.0065259402 0 21906100 -0.0065259436 -0.0065259436 5.4197032e-07 2.1513266e-06 2.0601915e-06 -2.5856071e-06 -0.0065259436 0 21906200 -0.0065259469 -0.0065259469 5.2925875e-07 2.1457864e-06 1.9989877e-06 -2.5569978e-06 -0.0065259469 0 21906300 -0.0065259502 -0.0065259502 5.1694276e-07 2.1087518e-06 1.9642757e-06 -2.5221992e-06 -0.0065259502 0 21906400 -0.0065259535 -0.0065259535 5.04983e-07 2.0727136e-06 1.930647e-06 -2.4884116e-06 -0.0065259535 0 21906500 -0.0065259568 -0.0065259568 4.9336859e-07 2.0377156e-06 1.8979893e-06 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0 21915700 -0.0065262008 -0.0065262008 1.0562522e-07 7.9536858e-07 7.3916598e-07 -1.2176589e-06 -0.0065262008 0 21915800 -0.006526203 -0.006526203 1.0444506e-07 7.9061703e-07 7.3473982e-07 -1.2120217e-06 -0.006526203 0 21915900 -0.0065262052 -0.0065262052 1.0328721e-07 7.8593304e-07 7.3037671e-07 -1.2064481e-06 -0.0065262052 0 21915946 -0.0065262062 -0.0065262062 1.0276194e-07 7.8380068e-07 7.2839046e-07 -1.2039053e-06 -0.0065262062 0 Loop time of 44.9783 on 1 procs for 10000 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652593828535 -0.00652620619292 -0.00652620621492 Force two-norm initial, final = 7.38194e-06 4.69059e-06 Force max component initial, final = 4.28873e-06 8.55593e-07 Final line search alpha, max atom move = 1 8.55593e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1592 | 1.1592 | 1.1592 | 0.0 | 2.58 Output | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.01 Modify | 0.063635 | 0.063635 | 0.063635 | 0.0 | 0.14 Other | | 3.11 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21915946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21915946 -0.0065263636 -0.0065263636 -0.00024555304 0.00049499455 8.8941199e-05 -0.0013205949 -0.0065263636 0 21916000 -0.0065263648 -0.0065263648 -3.3235583e-07 1.6175249e-05 -7.051124e-07 -1.6467204e-05 -0.0065263648 0 21916100 -0.0065263669 -0.0065263669 -1.6442388e-07 1.4062746e-07 8.4586127e-08 -7.1848522e-07 -0.0065263669 0 21916200 -0.006526369 -0.006526369 -1.5769302e-07 1.2855324e-07 1.1803231e-07 -7.196646e-07 -0.006526369 0 21916300 -0.0065263711 -0.0065263711 -1.5122273e-07 1.4207133e-07 1.3096187e-07 -7.2670141e-07 -0.0065263711 0 21916400 -0.0065263732 -0.0065263732 -1.4498252e-07 1.551373e-07 1.4334019e-07 -7.3342505e-07 -0.0065263732 0 21916500 -0.0065263753 -0.0065263753 -1.3896382e-07 1.6770513e-07 1.5524656e-07 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-0.006526541 2.0927421e-08 4.3254834e-07 4.0674896e-07 -7.7651503e-07 -0.006526541 0 21925700 -0.0065265426 -0.0065265426 2.1144705e-08 4.3205576e-07 4.0629036e-07 -7.74912e-07 -0.0065265426 0 21925800 -0.0065265442 -0.0065265442 2.1353296e-08 4.3154684e-07 4.0581627e-07 -7.7330321e-07 -0.0065265442 0 21925900 -0.0065265458 -0.0065265458 2.1553479e-08 4.3102223e-07 4.0532729e-07 -7.7168909e-07 -0.0065265458 0 21925946 -0.0065265465 -0.0065265465 2.164283e-08 4.3077584e-07 4.0509755e-07 -7.709449e-07 -0.0065265465 0 Loop time of 43.8481 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652636355429 -0.00652654651381 -0.00652654652973 Force two-norm initial, final = 5.94254e-06 3.99002e-06 Force max component initial, final = 3.50176e-06 7.03093e-07 Final line search alpha, max atom move = 1 7.03093e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.591 | 39.591 | 39.591 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0976 | 1.0976 | 1.0976 | 0.0 | 2.50 Output | 0.023605 | 0.023605 | 0.023605 | 0.0 | 0.05 Modify | 0.088059 | 0.088059 | 0.088059 | 0.0 | 0.20 Other | | 3.048 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21925946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21925946 -0.0065273784 -0.0065273784 -0.0012765316 0.00055075694 -3.0771827e-05 -0.0043495798 -0.0065273784 0 21926000 -0.0065273803 -0.0065273803 -1.6313527e-06 3.2370061e-05 7.9593754e-06 -4.5223495e-05 -0.0065273803 0 21926100 -0.0065273821 -0.0065273821 -9.016851e-07 -1.5782524e-06 -1.6141975e-06 4.8739458e-07 -0.0065273821 0 21926200 -0.0065273839 -0.0065273839 -8.7432627e-07 -1.5662304e-06 -1.5357982e-06 4.7904981e-07 -0.0065273839 0 21926300 -0.0065273857 -0.0065273857 -8.4796711e-07 -1.5133169e-06 -1.4837471e-06 4.5316273e-07 -0.0065273857 0 21926400 -0.0065273875 -0.0065273875 -8.2250999e-07 -1.4619539e-06 -1.4333996e-06 4.2782356e-07 -0.0065273875 0 21926500 -0.0065273893 -0.0065273893 -7.9791978e-07 -1.4121842e-06 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-0.0065275069 0 21935500 -0.0065275081 -0.0065275081 -7.5833073e-08 9.2014899e-08 8.9587503e-08 -4.0910162e-07 -0.0065275081 0 21935600 -0.0065275092 -0.0065275092 -7.4081681e-08 9.5419598e-08 9.2924359e-08 -4.10589e-07 -0.0065275092 0 21935700 -0.0065275103 -0.0065275103 -7.2372509e-08 9.8731181e-08 9.6169963e-08 -4.1201867e-07 -0.0065275103 0 21935800 -0.0065275115 -0.0065275115 -7.0704392e-08 1.0195224e-07 9.9326863e-08 -4.1339228e-07 -0.0065275115 0 21935900 -0.0065275126 -0.0065275126 -6.9076182e-08 1.050853e-07 1.0239754e-07 -4.1471138e-07 -0.0065275126 0 21935946 -0.0065275131 -0.0065275131 -6.8340309e-08 1.0649763e-07 1.0378175e-07 -4.153003e-07 -0.0065275131 0 Loop time of 43.7832 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652737843498 -0.00652751308813 -0.00652751309939 Force two-norm initial, final = 1.24141e-05 3.35557e-06 Force max component initial, final = 1.15334e-05 5.90528e-07 Final line search alpha, max atom move = 1 5.90528e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.181 | 39.181 | 39.181 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0438 | 1.0438 | 1.0438 | 0.0 | 2.38 Output | 0.044058 | 0.044058 | 0.044058 | 0.0 | 0.10 Modify | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.23 Other | | 3.414 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21935946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21935946 -0.0065289929 -0.0065289929 -0.0022661913 0.00059014621 -0.00018681931 -0.0072019007 -0.0065289929 0 21936000 -0.0065289964 -0.0065289964 -2.9150945e-06 4.87599e-05 1.5487313e-05 -7.2992496e-05 -0.0065289964 0 21936100 -0.0065289988 -0.0065289988 -1.6585498e-06 -2.9663104e-06 -3.1748456e-06 1.1655067e-06 -0.0065289988 0 21936200 -0.0065290011 -0.0065290011 -1.6103148e-06 -2.9431885e-06 -3.0563065e-06 1.1685505e-06 -0.0065290011 0 21936300 -0.0065290033 -0.0065290033 -1.5638469e-06 -2.8617819e-06 -2.9714939e-06 1.141735e-06 -0.0065290033 0 21936400 -0.0065290054 -0.0065290054 -1.5189829e-06 -2.7826053e-06 -2.8892533e-06 1.11491e-06 -0.0065290054 0 21936500 -0.0065290075 -0.0065290075 -1.4756577e-06 -2.7057193e-06 -2.8093905e-06 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-0.0065291064 0 21945500 -0.0065291072 -0.0065291072 -1.8559201e-07 -2.2240282e-07 -2.2942711e-07 -1.0494611e-07 -0.0065291072 0 21945600 -0.006529108 -0.006529108 -1.8222552e-07 -2.156018e-07 -2.2236561e-07 -1.0870914e-07 -0.006529108 0 21945700 -0.0065291088 -0.0065291088 -1.7893494e-07 -2.0895784e-07 -2.1546732e-07 -1.1237966e-07 -0.0065291088 0 21945800 -0.0065291096 -0.0065291096 -1.7571822e-07 -2.0246678e-07 -2.0872793e-07 -1.1595995e-07 -0.0065291096 0 21945900 -0.0065291104 -0.0065291104 -1.7257341e-07 -1.9612462e-07 -2.0214329e-07 -1.194523e-07 -0.0065291104 0 21945946 -0.0065291108 -0.0065291108 -1.7115041e-07 -1.9325616e-07 -1.991652e-07 -1.2102987e-07 -0.0065291108 0 Loop time of 43.8059 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652899290881 -0.00652911076213 -0.00652911077007 Force two-norm initial, final = 1.98018e-05 2.81904e-06 Force max component initial, final = 1.90947e-05 4.98003e-07 Final line search alpha, max atom move = 1 4.98003e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.337 | 39.337 | 39.337 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96184 | 0.96184 | 0.96184 | 0.0 | 2.20 Output | 0.023784 | 0.023784 | 0.023784 | 0.0 | 0.05 Modify | 0.067536 | 0.067536 | 0.067536 | 0.0 | 0.15 Other | | 3.416 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21945946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21945946 -0.0065309743 -0.0065309743 -0.0028575182 0.0011761898 -7.4074031e-05 -0.0096746703 -0.0065309743 0 21946000 -0.0065309802 -0.0065309802 -3.9646219e-06 7.218844e-05 1.7798467e-05 -0.00010188077 -0.0065309802 0 21946100 -0.0065309837 -0.0065309837 -2.3660971e-06 -3.883494e-06 -4.5681366e-06 1.3533393e-06 -0.0065309837 0 21946200 -0.0065309871 -0.0065309871 -2.2990576e-06 -3.8796167e-06 -4.400577e-06 1.3830207e-06 -0.0065309871 0 21946300 -0.0065309903 -0.0065309903 -2.2344809e-06 -3.7824729e-06 -4.2900804e-06 1.3691107e-06 -0.0065309903 0 21946400 -0.0065309934 -0.0065309934 -2.1721418e-06 -3.6877841e-06 -4.1827904e-06 1.3541489e-06 -0.0065309934 0 21946500 -0.0065309963 -0.0065309963 -2.1119482e-06 -3.5956887e-06 -4.0784242e-06 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21955500 -0.0065311007 -0.0065311007 -3.0227881e-07 -4.8538564e-07 -5.4748471e-07 1.2603391e-07 -0.0065311007 0 21955600 -0.0065311013 -0.0065311013 -2.9733735e-07 -4.7602853e-07 -5.3686321e-07 1.2087968e-07 -0.0065311013 0 21955700 -0.006531102 -0.006531102 -2.9250289e-07 -4.6687265e-07 -5.2647049e-07 1.1583446e-07 -0.006531102 0 21955800 -0.0065311026 -0.0065311026 -2.877726e-07 -4.579129e-07 -5.1630072e-07 1.1089584e-07 -0.0065311026 0 21955900 -0.0065311032 -0.0065311032 -2.8314377e-07 -4.4914437e-07 -5.0634834e-07 1.060614e-07 -0.0065311032 0 21955946 -0.0065311035 -0.0065311035 -2.8104785e-07 -4.4517371e-07 -5.0184171e-07 1.0387188e-07 -0.0065311035 0 Loop time of 43.524 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653097430215 -0.00653110344884 -0.0065311034549 Force two-norm initial, final = 2.65368e-05 2.46129e-06 Force max component initial, final = 2.56461e-05 4.22406e-07 Final line search alpha, max atom move = 1 4.22406e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.442 | 39.442 | 39.442 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0185 | 1.0185 | 1.0185 | 0.0 | 2.34 Output | 0.0031965 | 0.0031965 | 0.0031965 | 0.0 | 0.01 Modify | 0.051118 | 0.051118 | 0.051118 | 0.0 | 0.12 Other | | 3.01 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21955946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21955946 -0.0065332099 -0.0065332099 -0.0032267389 0.0015277873 0.00017906203 -0.011387066 -0.0065332099 0 21956000 -0.0065332183 -0.0065332183 -4.8281314e-06 8.4832645e-05 2.4217791e-05 -0.00012353483 -0.0065332183 0 21956100 -0.0065332234 -0.0065332234 -3.0176449e-06 -4.3836173e-06 -5.8144015e-06 1.1450841e-06 -0.0065332234 0 21956200 -0.0065332283 -0.0065332283 -2.9334627e-06 -4.3873455e-06 -5.6216642e-06 1.2086214e-06 -0.0065332283 0 21956300 -0.006533233 -0.006533233 -2.8523838e-06 -4.2844689e-06 -5.4899152e-06 1.2172326e-06 -0.006533233 0 21956400 -0.0065332374 -0.0065332374 -2.7741326e-06 -4.1840632e-06 -5.3617919e-06 1.2234573e-06 -0.0065332374 0 21956500 -0.0065332417 -0.0065332417 -2.6985904e-06 -4.0862944e-06 -5.2369846e-06 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21965500 -0.0065336044 -0.0065336044 -4.4720017e-07 -7.2197676e-07 -9.2261386e-07 3.0299011e-07 -0.0065336044 0 21965600 -0.006533605 -0.006533605 -4.4033056e-07 -7.1032522e-07 -9.0762927e-07 2.9696281e-07 -0.006533605 0 21965700 -0.0065336056 -0.0065336056 -4.3360536e-07 -6.989124e-07 -8.9295232e-07 2.9104864e-07 -0.0065336056 0 21965800 -0.0065336062 -0.0065336062 -4.2702087e-07 -6.877325e-07 -8.7857556e-07 2.8524546e-07 -0.0065336062 0 21965900 -0.0065336067 -0.0065336067 -4.2057349e-07 -6.767799e-07 -8.6449174e-07 2.7955116e-07 -0.0065336067 0 21965946 -0.006533607 -0.006533607 -4.1765278e-07 -6.7181652e-07 -8.581096e-07 2.7696777e-07 -0.006533607 0 Loop time of 43.7688 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653320992193 -0.00653360701265 -0.00653360701848 Force two-norm initial, final = 3.13176e-05 2.4143e-06 Force max component initial, final = 3.0178e-05 3.60499e-07 Final line search alpha, max atom move = 1 3.60499e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.447 | 39.447 | 39.447 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.043 | 1.043 | 1.043 | 0.0 | 2.38 Output | 0.044192 | 0.044192 | 0.044192 | 0.0 | 0.10 Modify | 0.030905 | 0.030905 | 0.030905 | 0.0 | 0.07 Other | | 3.203 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21965946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21965946 -0.0065363986 -0.0065363986 -0.0042315995 0.0014916775 1.4653778e-05 -0.01420113 -0.0065363986 0 21966000 -0.0065364113 -0.0065364113 -6.0318556e-06 0.00010235632 3.2997553e-05 -0.00015344944 -0.0065364113 0 21966100 -0.0065364189 -0.0065364189 -3.7380159e-06 -4.5852012e-06 -7.2002491e-06 5.7140263e-07 -0.0065364189 0 21966200 -0.0065364261 -0.0065364261 -3.6362528e-06 -4.60947e-06 -6.9820438e-06 6.8275543e-07 -0.0065364261 0 21966300 -0.006536433 -0.006536433 -3.5382199e-06 -4.50836e-06 -6.8300989e-06 7.2379917e-07 -0.006536433 0 21966400 -0.0065364396 -0.0065364396 -3.443591e-06 -4.4095219e-06 -6.6820817e-06 7.6083066e-07 -0.0065364396 0 21966500 -0.006536446 -0.006536446 -3.3522231e-06 -4.3131647e-06 -6.5376535e-06 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21975500 -0.0065366364 -0.0065366364 -5.6513327e-07 -8.2449387e-07 -1.2452877e-06 3.7438179e-07 -0.0065366364 0 21975600 -0.0065366371 -0.0065366371 -5.5701908e-07 -8.125812e-07 -1.2271375e-06 3.6866141e-07 -0.0065366371 0 21975700 -0.0065366378 -0.0065366378 -5.4907033e-07 -8.0090348e-07 -1.2093467e-06 3.6303916e-07 -0.0065366378 0 21975800 -0.0065366386 -0.0065366386 -5.4128284e-07 -7.8945518e-07 -1.1919069e-06 3.5751352e-07 -0.0065366386 0 21975900 -0.0065366393 -0.0065366393 -5.3365257e-07 -7.782309e-07 -1.1748098e-06 3.5208299e-07 -0.0065366393 0 21975946 -0.0065366396 -0.0065366396 -5.3019435e-07 -7.7314151e-07 -1.167058e-06 3.4961648e-07 -0.0065366396 0 Loop time of 43.6128 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653639862753 -0.0065366395774 -0.0065366395844 Force two-norm initial, final = 3.88577e-05 2.64662e-06 Force max component initial, final = 3.76242e-05 5.17546e-07 Final line search alpha, max atom move = 1 5.17546e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1088 | 1.1088 | 1.1088 | 0.0 | 2.54 Output | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.10 Modify | 0.063602 | 0.063602 | 0.063602 | 0.0 | 0.15 Other | | 3.347 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21975946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21975946 -0.0065398645 -0.0065398645 -0.0048389857 0.0016148997 -9.6780508e-06 -0.016122179 -0.0065398645 0 21976000 -0.0065398811 -0.0065398811 -6.8536704e-06 0.00011777068 3.8124848e-05 -0.00017645653 -0.0065398811 0 21976100 -0.0065398912 -0.0065398912 -4.2856365e-06 -4.2064762e-06 -8.3781881e-06 -2.7224503e-07 -0.0065398912 0 21976200 -0.0065399009 -0.0065399009 -4.1707273e-06 -4.2619985e-06 -8.1366164e-06 -1.1356702e-07 -0.0065399009 0 21976300 -0.0065399103 -0.0065399103 -4.06003e-06 -4.1725006e-06 -7.9694722e-06 -3.811709e-08 -0.0065399103 0 21976400 -0.0065399193 -0.0065399193 -3.9531829e-06 -4.0849064e-06 -7.806441e-06 3.1798657e-08 -0.0065399193 0 21976500 -0.0065399279 -0.0065399279 -3.8500236e-06 -3.9994736e-06 -7.6471516e-06 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-6.9111887e-07 -8.4063548e-07 -1.6057084e-06 3.729873e-07 -0.0065401945 0 21985600 -0.0065401956 -0.0065401956 -6.8171438e-07 -8.2936775e-07 -1.5839135e-06 3.6813814e-07 -0.0065401956 0 21985700 -0.0065401966 -0.0065401966 -6.7249695e-07 -8.1831506e-07 -1.5625373e-06 3.6336147e-07 -0.0065401966 0 21985800 -0.0065401976 -0.0065401976 -6.6346193e-07 -8.074725e-07 -1.54157e-06 3.5865675e-07 -0.0065401976 0 21985900 -0.0065401986 -0.0065401986 -6.5460481e-07 -7.9683528e-07 -1.5210025e-06 3.5402341e-07 -0.0065401986 0 21985946 -0.0065401991 -0.0065401991 -6.5058904e-07 -7.9200982e-07 -1.5116732e-06 3.5191588e-07 -0.0065401991 0 Loop time of 43.7929 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653986450085 -0.00654019906007 -0.00654019907 Force two-norm initial, final = 4.41226e-05 3.1508e-06 Force max component initial, final = 4.26978e-05 7.12542e-07 Final line search alpha, max atom move = 1 7.12542e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90521 | 0.90521 | 0.90521 | 0.0 | 2.07 Output | 0.044092 | 0.044092 | 0.044092 | 0.0 | 0.10 Modify | 0.071782 | 0.071782 | 0.071782 | 0.0 | 0.16 Other | | 3.476 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21985946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21985946 -0.006543689 -0.006543689 -0.0051736349 0.0019324773 9.951831e-05 -0.0175529 -0.006543689 0 21986000 -0.0065437093 -0.0065437093 -7.3752724e-06 0.00013389856 4.0701498e-05 -0.00019672588 -0.0065437093 0 21986100 -0.0065437221 -0.0065437221 -4.6784897e-06 -3.3033731e-06 -9.4085618e-06 -1.3235342e-06 -0.0065437221 0 21986200 -0.0065437345 -0.0065437345 -4.5548494e-06 -3.4023866e-06 -9.143541e-06 -1.1186205e-06 -0.0065437345 0 21986300 -0.0065437464 -0.0065437464 -4.4357395e-06 -3.3327e-06 -8.9654131e-06 -1.0091052e-06 -0.0065437464 0 21986400 -0.0065437579 -0.0065437579 -4.3207771e-06 -3.2644145e-06 -8.791483e-06 -9.064338e-07 -0.0065437579 0 21986500 -0.0065437689 -0.0065437689 -4.209787e-06 -3.197849e-06 -8.6213392e-06 -8.1017293e-07 -0.0065437689 0 21986600 -0.0065437796 -0.0065437796 -4.1026026e-06 -3.132953e-06 -8.4548977e-06 -7.1995722e-07 -0.0065437796 0 21986700 -0.0065437899 -0.0065437899 -3.9990655e-06 -3.069677e-06 -8.2920777e-06 -6.3544173e-07 -0.0065437899 0 21986800 -0.0065437998 -0.0065437998 -3.8990246e-06 -3.0079733e-06 -8.1327998e-06 -5.5630066e-07 -0.0065437998 0 21986900 -0.0065438094 -0.0065438094 -3.8023364e-06 -2.947796e-06 -7.9769868e-06 -4.8222646e-07 -0.0065438094 0 21987000 -0.0065438186 -0.0065438186 -3.7088641e-06 -2.8891008e-06 -7.8245627e-06 -4.1292865e-07 -0.0065438186 0 21987100 -0.0065438276 -0.0065438276 -3.6184773e-06 -2.8318453e-06 -7.6754536e-06 -3.4813295e-07 -0.0065438276 0 21987200 -0.0065438362 -0.0065438362 -3.5310519e-06 -2.7759882e-06 -7.529587e-06 -2.8758039e-07 -0.0065438362 0 21987300 -0.0065438446 -0.0065438446 -3.4464694e-06 -2.7214898e-06 -7.3868919e-06 -2.3102638e-07 -0.0065438446 0 21987400 -0.0065438527 -0.0065438527 -3.3646169e-06 -2.668312e-06 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-2.2434266e-06 -6.1198008e-06 1.5956475e-07 -0.006543915 0 21988400 -0.006543921 -0.006543921 -2.6748193e-06 -2.2016114e-06 -6.0077174e-06 1.8487098e-07 -0.006543921 0 21988500 -0.0065439267 -0.0065439267 -2.6168645e-06 -2.160771e-06 -5.8980624e-06 2.0823997e-07 -0.0065439267 0 21988600 -0.0065439323 -0.0065439323 -2.5606246e-06 -2.1208797e-06 -5.7907819e-06 2.2978766e-07 -0.0065439323 0 21988700 -0.0065439378 -0.0065439378 -2.5060374e-06 -2.0819124e-06 -5.6858234e-06 2.4962345e-07 -0.0065439378 0 21988800 -0.0065439431 -0.0065439431 -2.4530432e-06 -2.043845e-06 -5.5831352e-06 2.6785065e-07 -0.0065439431 0 21988900 -0.0065439482 -0.0065439482 -2.4015847e-06 -2.006654e-06 -5.4826668e-06 2.8456672e-07 -0.0065439482 0 21989000 -0.0065439532 -0.0065439532 -2.3516072e-06 -1.9703166e-06 -5.3843687e-06 2.9986367e-07 -0.0065439532 0 21989100 -0.0065439581 -0.0065439581 -2.3030583e-06 -1.9348107e-06 -5.2881927e-06 3.1382832e-07 -0.0065439581 0 21989200 -0.0065439629 -0.0065439629 -2.2558878e-06 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-1.6210561e-06 -4.4332023e-06 3.9612206e-07 -0.0065440008 0 21990200 -0.0065440045 -0.0065440045 -1.8503081e-06 -1.5934078e-06 -4.3574533e-06 3.9993666e-07 -0.0065440045 0 21990300 -0.0065440081 -0.0065440081 -1.8155146e-06 -1.5663704e-06 -4.2833201e-06 4.0314648e-07 -0.0065440081 0 21990400 -0.0065440117 -0.0065440117 -1.7816342e-06 -1.5399286e-06 -4.2107661e-06 4.0579204e-07 -0.0065440117 0 21990500 -0.0065440152 -0.0065440152 -1.7486373e-06 -1.5140677e-06 -4.1397556e-06 4.079115e-07 -0.0065440152 0 21990600 -0.0065440186 -0.0065440186 -1.7164954e-06 -1.4887733e-06 -4.0702537e-06 4.095408e-07 -0.0065440186 0 21990700 -0.0065440219 -0.0065440219 -1.6851813e-06 -1.4640313e-06 -4.0022263e-06 4.1071379e-07 -0.0065440219 0 21990800 -0.0065440252 -0.0065440252 -1.6546686e-06 -1.4398281e-06 -3.9356399e-06 4.1146238e-07 -0.0065440252 0 21990900 -0.0065440284 -0.0065440284 -1.6249319e-06 -1.4161505e-06 -3.8704619e-06 4.1181658e-07 -0.0065440284 0 21991000 -0.0065440315 -0.0065440315 -1.595947e-06 -1.3929855e-06 -3.8066602e-06 4.1180466e-07 -0.0065440315 0 21991100 -0.0065440346 -0.0065440346 -1.5676904e-06 -1.3703206e-06 -3.7442036e-06 4.1145318e-07 -0.0065440346 0 21991200 -0.0065440376 -0.0065440376 -1.5401394e-06 -1.3481436e-06 -3.6830617e-06 4.1078718e-07 -0.0065440376 0 21991300 -0.0065440406 -0.0065440406 -1.5132723e-06 -1.3264425e-06 -3.6232045e-06 4.0983023e-07 -0.0065440406 0 21991400 -0.0065440435 -0.0065440435 -1.4870681e-06 -1.3052058e-06 -3.5646028e-06 4.0860443e-07 -0.0065440435 0 21991500 -0.0065440463 -0.0065440463 -1.4615065e-06 -1.2844221e-06 -3.5072281e-06 4.0713062e-07 -0.0065440463 0 21991600 -0.0065440491 -0.0065440491 -1.4365682e-06 -1.2640805e-06 -3.4510525e-06 4.0542833e-07 -0.0065440491 0 21991700 -0.0065440518 -0.0065440518 -1.4122343e-06 -1.2441703e-06 -3.3960486e-06 4.0351598e-07 -0.0065440518 0 21991800 -0.0065440545 -0.0065440545 -1.3884867e-06 -1.2246811e-06 -3.3421899e-06 4.0141082e-07 -0.0065440545 0 21991900 -0.0065440571 -0.0065440571 -1.3653079e-06 -1.2056026e-06 -3.2894502e-06 3.9912908e-07 -0.0065440571 0 21992000 -0.0065440597 -0.0065440597 -1.3426811e-06 -1.1869251e-06 -3.2378041e-06 3.9668598e-07 -0.0065440597 0 21992100 -0.0065440622 -0.0065440622 -1.3205899e-06 -1.1686389e-06 -3.1872267e-06 3.9409581e-07 -0.0065440622 0 21992200 -0.0065440647 -0.0065440647 -1.2990188e-06 -1.1507346e-06 -3.1376936e-06 3.9137198e-07 -0.0065440647 0 21992300 -0.0065440672 -0.0065440672 -1.2779524e-06 -1.1332031e-06 -3.0891812e-06 3.8852706e-07 -0.0065440672 0 21992400 -0.0065440696 -0.0065440696 -1.2573762e-06 -1.1160355e-06 -3.0416661e-06 3.8557285e-07 -0.0065440696 0 21992500 -0.006544072 -0.006544072 -1.2372761e-06 -1.099223e-06 -2.9951256e-06 3.8252036e-07 -0.006544072 0 21992600 -0.0065440743 -0.0065440743 -1.2176383e-06 -1.0827573e-06 -2.9495376e-06 3.7937995e-07 -0.0065440743 0 21992700 -0.0065440766 -0.0065440766 -1.1984498e-06 -1.0666302e-06 -2.9048804e-06 3.761613e-07 -0.0065440766 0 21992800 -0.0065440788 -0.0065440788 -1.1796976e-06 -1.0508335e-06 -2.8611329e-06 3.7287347e-07 -0.0065440788 0 21992900 -0.006544081 -0.006544081 -1.1613696e-06 -1.0353595e-06 -2.8182743e-06 3.6952491e-07 -0.006544081 0 21993000 -0.0065440832 -0.0065440832 -1.1434538e-06 -1.0202006e-06 -2.7762844e-06 3.6612357e-07 -0.0065440832 0 21993100 -0.0065440854 -0.0065440854 -1.1259386e-06 -1.0053492e-06 -2.7351435e-06 3.6267681e-07 -0.0065440854 0 21993200 -0.0065440875 -0.0065440875 -1.108813e-06 -9.9079831e-07 -2.6948323e-06 3.5919156e-07 -0.0065440875 0 21993300 -0.0065440896 -0.0065440896 -1.0920661e-06 -9.7654072e-07 -2.6553319e-06 3.5567424e-07 -0.0065440896 0 21993400 -0.0065440916 -0.0065440916 -1.0756876e-06 -9.625696e-07 -2.6166241e-06 3.5213085e-07 -0.0065440916 0 21993500 -0.0065440936 -0.0065440936 -1.0596673e-06 -9.4887824e-07 -2.5786907e-06 3.4856697e-07 -0.0065440936 0 21993600 -0.0065440956 -0.0065440956 -1.0439955e-06 -9.354601e-07 -2.5415142e-06 3.4498782e-07 -0.0065440956 0 21993700 -0.0065440976 -0.0065440976 -1.0286627e-06 -9.2230881e-07 -2.5050775e-06 3.4139824e-07 -0.0065440976 0 21993800 -0.0065440995 -0.0065440995 -1.0136598e-06 -9.0941819e-07 -2.4693638e-06 3.3780269e-07 -0.0065440995 0 21993900 -0.0065441014 -0.0065441014 -9.9897786e-07 -8.9678215e-07 -2.4343568e-06 3.3420537e-07 -0.0065441014 0 21994000 -0.0065441033 -0.0065441033 -9.8460839e-07 -8.8439482e-07 -2.4000405e-06 3.3061013e-07 -0.0065441033 0 21994100 -0.0065441051 -0.0065441051 -9.7054305e-07 -8.7225043e-07 -2.3663993e-06 3.2702054e-07 -0.0065441051 0 21994200 -0.0065441069 -0.0065441069 -9.5677378e-07 -8.6034336e-07 -2.3334179e-06 3.2343991e-07 -0.0065441069 0 21994300 -0.0065441087 -0.0065441087 -9.4329279e-07 -8.4866817e-07 -2.3010815e-06 3.1987131e-07 -0.0065441087 0 21994400 -0.0065441105 -0.0065441105 -9.3009251e-07 -8.3721951e-07 -2.2693755e-06 3.1631753e-07 -0.0065441105 0 21994500 -0.0065441122 -0.0065441122 -9.1716561e-07 -8.2599217e-07 -2.2382858e-06 3.1278118e-07 -0.0065441122 0 21994600 -0.006544114 -0.006544114 -9.0450501e-07 -8.1498112e-07 -2.2077985e-06 3.0926462e-07 -0.006544114 0 21994700 -0.0065441157 -0.0065441157 -8.921038e-07 -8.0418137e-07 -2.1779001e-06 3.0577005e-07 -0.0065441157 0 21994800 -0.0065441173 -0.0065441173 -8.7995531e-07 -7.9358813e-07 -2.1485773e-06 3.0229945e-07 -0.0065441173 0 21994900 -0.006544119 -0.006544119 -8.6805306e-07 -7.8319667e-07 -2.1198172e-06 2.9885467e-07 -0.006544119 0 21995000 -0.0065441206 -0.0065441206 -8.5639078e-07 -7.7300243e-07 -2.0916073e-06 2.9543734e-07 -0.0065441206 0 21995100 -0.0065441222 -0.0065441222 -8.4496237e-07 -7.6300092e-07 -2.0639352e-06 2.92049e-07 -0.0065441222 0 21995200 -0.0065441238 -0.0065441238 -8.3376191e-07 -7.5318779e-07 -2.0367889e-06 2.8869098e-07 -0.0065441238 0 21995300 -0.0065441254 -0.0065441254 -8.2278368e-07 -7.4355877e-07 -2.0101568e-06 2.853645e-07 -0.0065441254 0 21995400 -0.0065441269 -0.0065441269 -8.1202209e-07 -7.3410973e-07 -1.9840272e-06 2.8207071e-07 -0.0065441269 0 21995500 -0.0065441285 -0.0065441285 -8.0147176e-07 -7.2483662e-07 -1.9583892e-06 2.7881054e-07 -0.0065441285 0 21995600 -0.00654413 -0.00654413 -7.9112742e-07 -7.1573547e-07 -1.9332317e-06 2.7558489e-07 -0.00654413 0 21995700 -0.0065441315 -0.0065441315 -7.8098399e-07 -7.0680245e-07 -1.9085441e-06 2.7239454e-07 -0.0065441315 0 21995800 -0.0065441329 -0.0065441329 -7.7103652e-07 -6.980338e-07 -1.8843159e-06 2.6924012e-07 -0.0065441329 0 21995900 -0.0065441344 -0.0065441344 -7.6128022e-07 -6.8942585e-07 -1.8605371e-06 2.6612225e-07 -0.0065441344 0 21995946 -0.0065441351 -0.0065441351 -7.5685522e-07 -6.8551917e-07 -1.8497469e-06 2.6470043e-07 -0.0065441351 0 Loop time of 43.694 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654368903608 -0.0065441350388 -0.00654413505319 Force two-norm initial, final = 4.81522e-05 3.79326e-06 Force max component initial, final = 4.6467e-05 8.9997e-07 Final line search alpha, max atom move = 1 8.9997e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.749 | 39.749 | 39.749 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86768 | 0.86768 | 0.86768 | 0.0 | 1.99 Output | 0.060394 | 0.060394 | 0.060394 | 0.0 | 0.14 Modify | 0.026639 | 0.026639 | 0.026639 | 0.0 | 0.06 Other | | 2.99 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21995946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21995946 -0.0065480368 -0.0065480368 -0.0057054623 0.0012921397 0.000274357 -0.018682884 -0.0065480368 0 21996000 -0.0065480601 -0.0065480601 -7.7803532e-06 0.00012535812 6.0748432e-05 -0.00020944761 -0.0065480601 0 21996100 -0.0065480757 -0.0065480757 -4.9157284e-06 -2.0643102e-06 -1.0209323e-05 -2.4735518e-06 -0.0065480757 0 21996200 -0.0065480908 -0.0065480908 -4.7870941e-06 -2.1514888e-06 -9.9802023e-06 -2.2295913e-06 -0.0065480908 0 21996300 -0.0065481054 -0.0065481054 -4.6631613e-06 -2.1060827e-06 -9.7948184e-06 -2.0885827e-06 -0.0065481054 0 21996400 -0.0065481194 -0.0065481194 -4.5435661e-06 -2.0617119e-06 -9.613492e-06 -1.9554943e-06 -0.0065481194 0 21996500 -0.006548133 -0.006548133 -4.4281248e-06 -2.0185951e-06 -9.4359266e-06 -1.8298528e-06 -0.006548133 0 21996600 -0.0065481461 -0.0065481461 -4.3166628e-06 -1.9766877e-06 -9.262044e-06 -1.7112567e-06 -0.0065481461 0 21996700 -0.0065481588 -0.0065481588 -4.2090138e-06 -1.935947e-06 -9.0917683e-06 -1.5993259e-06 -0.0065481588 0 21996800 -0.0065481711 -0.0065481711 -4.1050194e-06 -1.896332e-06 -8.9250253e-06 -1.4937008e-06 -0.0065481711 0 21996900 -0.0065481829 -0.0065481829 -4.0045289e-06 -1.8578033e-06 -8.7617423e-06 -1.3940411e-06 -0.0065481829 0 21997000 -0.0065481944 -0.0065481944 -3.9073987e-06 -1.8203235e-06 -8.6018481e-06 -1.3000246e-06 -0.0065481944 0 21997100 -0.0065482055 -0.0065482055 -3.813492e-06 -1.7838567e-06 -8.4452729e-06 -1.2113464e-06 -0.0065482055 0 21997200 -0.0065482163 -0.0065482163 -3.7226784e-06 -1.7483687e-06 -8.2919484e-06 -1.127718e-06 -0.0065482163 0 21997300 -0.0065482267 -0.0065482267 -3.6348335e-06 -1.7138265e-06 -8.1418077e-06 -1.0488662e-06 -0.0065482267 0 21997400 -0.0065482368 -0.0065482368 -3.5498388e-06 -1.6801987e-06 -7.9947852e-06 -9.7453245e-07 -0.0065482368 0 21997500 -0.0065482467 -0.0065482467 -3.4675812e-06 -1.6474551e-06 -7.8508164e-06 -9.0447204e-07 -0.0065482467 0 21997600 -0.0065482562 -0.0065482562 -3.3879528e-06 -1.6155668e-06 -7.7098384e-06 -8.3845327e-07 -0.0065482562 0 21997700 -0.0065482654 -0.0065482654 -3.3108507e-06 -1.5845059e-06 -7.5717892e-06 -7.7625682e-07 -0.0065482654 0 21997800 -0.0065482743 -0.0065482743 -3.2361765e-06 -1.5542461e-06 -7.4366084e-06 -7.1767508e-07 -0.0065482743 0 21997900 -0.006548283 -0.006548283 -3.1638365e-06 -1.5247615e-06 -7.3042364e-06 -6.6251149e-07 -0.006548283 0 21998000 -0.0065482915 -0.0065482915 -3.0937409e-06 -1.4960278e-06 -7.1746149e-06 -6.1057998e-07 -0.0065482915 0 21998100 -0.0065482997 -0.0065482997 -3.0258042e-06 -1.4680212e-06 -7.0476868e-06 -5.617044e-07 -0.0065482997 0 21998200 -0.0065483077 -0.0065483077 -2.9599444e-06 -1.4407193e-06 -6.923396e-06 -5.1571799e-07 -0.0065483077 0 21998300 -0.0065483155 -0.0065483155 -2.8960835e-06 -1.4141001e-06 -6.8016875e-06 -4.7246287e-07 -0.0065483155 0 21998400 -0.006548323 -0.006548323 -2.8341466e-06 -1.3881428e-06 -6.6825074e-06 -4.3178958e-07 -0.006548323 0 21998500 -0.0065483304 -0.0065483304 -2.7740622e-06 -1.3628271e-06 -6.5658029e-06 -3.9355663e-07 -0.0065483304 0 21998600 -0.0065483375 -0.0065483375 -2.7157619e-06 -1.3381336e-06 -6.4515219e-06 -3.5763004e-07 -0.0065483375 0 21998700 -0.0065483445 -0.0065483445 -2.6591802e-06 -1.3140437e-06 -6.3396138e-06 -3.2388303e-07 -0.0065483445 0 21998800 -0.0065483513 -0.0065483513 -2.6042545e-06 -1.2905394e-06 -6.2300285e-06 -2.9219553e-07 -0.0065483513 0 21998900 -0.0065483579 -0.0065483579 -2.5509248e-06 -1.2676032e-06 -6.1227173e-06 -2.624539e-07 -0.0065483579 0 21999000 -0.0065483644 -0.0065483644 -2.4991337e-06 -1.2452186e-06 -6.0176321e-06 -2.3455054e-07 -0.0065483644 0 21999100 -0.0065483707 -0.0065483707 -2.4488263e-06 -1.2233694e-06 -5.9147259e-06 -2.0838361e-07 -0.0065483707 0 21999200 -0.0065483768 -0.0065483768 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-2.0167698e-06 -1.0311564e-06 -4.9957988e-06 -2.3354188e-08 -0.0065484261 0 22000200 -0.006548431 -0.006548431 -1.979741e-06 -1.01428e-06 -4.9140092e-06 -1.0933804e-08 -0.006548431 0 22000300 -0.0065484358 -0.0065484358 -1.9436883e-06 -9.9778395e-07 -4.8339016e-06 6.2056926e-10 -0.0065484358 0 22000400 -0.0065484405 -0.0065484405 -1.9085797e-06 -9.8165792e-07 -4.7554397e-06 1.135869e-08 -0.0065484405 0 22000500 -0.0065484451 -0.0065484451 -1.8743841e-06 -9.6589194e-07 -4.678588e-06 2.1327642e-08 -0.0065484451 0 22000600 -0.0065484496 -0.0065484496 -1.8410721e-06 -9.5047637e-07 -4.6033118e-06 3.0571965e-08 -0.0065484496 0 22000700 -0.006548454 -0.006548454 -1.808615e-06 -9.3540183e-07 -4.5295769e-06 3.9133814e-08 -0.006548454 0 22000800 -0.0065484583 -0.0065484583 -1.7769855e-06 -9.206593e-07 -4.4573501e-06 4.7053023e-08 -0.0065484583 0 22000900 -0.0065484626 -0.0065484626 -1.7461571e-06 -9.0623999e-07 -4.3865985e-06 5.436731e-08 -0.0065484626 0 22001000 -0.0065484667 -0.0065484667 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-0.0065485009 -1.4767941e-06 -7.780767e-07 -3.7535046e-06 1.0119911e-07 -0.0065485009 0 22002000 -0.0065485044 -0.0065485044 -1.4532941e-06 -7.6670502e-07 -3.6970098e-06 1.0383245e-07 -0.0065485044 0 22002100 -0.0065485078 -0.0065485078 -1.4303455e-06 -7.5556992e-07 -3.6416475e-06 1.0618087e-07 -0.0065485078 0 22002200 -0.0065485112 -0.0065485112 -1.407932e-06 -7.4466549e-07 -3.5873931e-06 1.0826245e-07 -0.0065485112 0 22002300 -0.0065485145 -0.0065485145 -1.386038e-06 -7.3398598e-07 -3.5342222e-06 1.1009431e-07 -0.0065485145 0 22002400 -0.0065485178 -0.0065485178 -1.3646481e-06 -7.2352583e-07 -3.4821112e-06 1.1169258e-07 -0.0065485178 0 22002500 -0.006548521 -0.006548521 -1.343748e-06 -7.1327959e-07 -3.4310368e-06 1.1307249e-07 -0.006548521 0 22002600 -0.0065485241 -0.0065485241 -1.3233233e-06 -7.0324203e-07 -3.3809763e-06 1.1424843e-07 -0.0065485241 0 22002700 -0.0065485273 -0.0065485273 -1.3033605e-06 -6.9340801e-07 -3.3319076e-06 1.1523397e-07 -0.0065485273 0 22002800 -0.0065485303 -0.0065485303 -1.2838465e-06 -6.8377255e-07 -3.2838088e-06 1.1604193e-07 -0.0065485303 0 22002900 -0.0065485333 -0.0065485333 -1.2647684e-06 -6.7433085e-07 -3.2366588e-06 1.1668437e-07 -0.0065485333 0 22003000 -0.0065485363 -0.0065485363 -1.2461141e-06 -6.6507818e-07 -3.1904367e-06 1.171727e-07 -0.0065485363 0 22003100 -0.0065485392 -0.0065485392 -1.2278715e-06 -6.5600998e-07 -3.1451222e-06 1.1751764e-07 -0.0065485392 0 22003200 -0.0065485421 -0.0065485421 -1.2100293e-06 -6.471218e-07 -3.1006954e-06 1.1772933e-07 -0.0065485421 0 22003300 -0.006548545 -0.006548545 -1.1925763e-06 -6.3840934e-07 -3.0571369e-06 1.1781735e-07 -0.006548545 0 22003400 -0.0065485478 -0.0065485478 -1.1755018e-06 -6.2986836e-07 -3.0144276e-06 1.1779064e-07 -0.0065485478 0 22003500 -0.0065485505 -0.0065485505 -1.1587953e-06 -6.214948e-07 -2.9725489e-06 1.1765769e-07 -0.0065485505 0 22003600 -0.0065485532 -0.0065485532 -1.142447e-06 -6.1328467e-07 -2.9314827e-06 1.174265e-07 -0.0065485532 0 22003700 -0.0065485559 -0.0065485559 -1.1264469e-06 -6.052341e-07 -2.8912111e-06 1.1710455e-07 -0.0065485559 0 22003800 -0.0065485586 -0.0065485586 -1.1107857e-06 -5.9733933e-07 -2.8517168e-06 1.1669896e-07 -0.0065485586 0 22003900 -0.0065485612 -0.0065485612 -1.0954544e-06 -5.8959668e-07 -2.8129828e-06 1.1621634e-07 -0.0065485612 0 22004000 -0.0065485638 -0.0065485638 -1.080444e-06 -5.8200258e-07 -2.7749924e-06 1.1566298e-07 -0.0065485638 0 22004100 -0.0065485663 -0.0065485663 -1.0657461e-06 -5.7455357e-07 -2.7377294e-06 1.1504472e-07 -0.0065485663 0 22004200 -0.0065485688 -0.0065485688 -1.0513523e-06 -5.6724627e-07 -2.7011778e-06 1.1436715e-07 -0.0065485688 0 22004300 -0.0065485713 -0.0065485713 -1.0372547e-06 -5.6007738e-07 -2.6653222e-06 1.1363545e-07 -0.0065485713 0 22004400 -0.0065485737 -0.0065485737 -1.0234455e-06 -5.5304369e-07 -2.6301474e-06 1.1285448e-07 -0.0065485737 0 22004500 -0.0065485762 -0.0065485762 -1.0099172e-06 -5.4614208e-07 -2.5956385e-06 1.1202886e-07 -0.0065485762 0 22004600 -0.0065485786 -0.0065485786 -9.9666254e-07 -5.3936953e-07 -2.561781e-06 1.1116286e-07 -0.0065485786 0 22004700 -0.0065485809 -0.0065485809 -9.8367438e-07 -5.3272304e-07 -2.5285607e-06 1.1026055e-07 -0.0065485809 0 22004800 -0.0065485832 -0.0065485832 -9.7094593e-07 -5.2619977e-07 -2.4959637e-06 1.0932569e-07 -0.0065485832 0 22004900 -0.0065485855 -0.0065485855 -9.5847053e-07 -5.1979688e-07 -2.4639765e-06 1.0836183e-07 -0.0065485855 0 22005000 -0.0065485878 -0.0065485878 -9.4624174e-07 -5.1351164e-07 -2.4325859e-06 1.0737232e-07 -0.0065485878 0 22005100 -0.00654859 -0.00654859 -9.3425335e-07 -5.0734141e-07 -2.4017789e-06 1.0636023e-07 -0.00654859 0 22005200 -0.0065485923 -0.0065485923 -9.2249928e-07 -5.0128355e-07 -2.3715428e-06 1.0532848e-07 -0.0065485923 0 22005300 -0.0065485945 -0.0065485945 -9.1097367e-07 -4.9533555e-07 -2.3418652e-06 1.042798e-07 -0.0065485945 0 22005400 -0.0065485966 -0.0065485966 -8.996708e-07 -4.8949495e-07 -2.3127342e-06 1.0321675e-07 -0.0065485966 0 22005500 -0.0065485988 -0.0065485988 -8.8858516e-07 -4.8375933e-07 -2.2841378e-06 1.0214165e-07 -0.0065485988 0 22005600 -0.0065486009 -0.0065486009 -8.7771137e-07 -4.7812635e-07 -2.2560645e-06 1.0105676e-07 -0.0065486009 0 22005700 -0.006548603 -0.006548603 -8.6704422e-07 -4.7259374e-07 -2.2285031e-06 9.9964134e-08 -0.006548603 0 22005800 -0.006548605 -0.006548605 -8.5657866e-07 -4.6715925e-07 -2.2014424e-06 9.8865677e-08 -0.006548605 0 22005900 -0.0065486071 -0.0065486071 -8.4630978e-07 -4.6182073e-07 -2.1748718e-06 9.7763181e-08 -0.0065486071 0 22005946 -0.006548608 -0.006548608 -8.4165082e-07 -4.5939666e-07 -2.1628109e-06 9.7255143e-08 -0.006548608 0 Loop time of 43.5324 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654803682168 -0.00654860798389 -0.00654860800411 Force two-norm initial, final = 5.11628e-05 4.49662e-06 Force max component initial, final = 4.94353e-05 1.07759e-06 Final line search alpha, max atom move = 1 1.07759e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.242 | 39.242 | 39.242 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0793 | 1.0793 | 1.0793 | 0.0 | 2.48 Output | 0.019499 | 0.019499 | 0.019499 | 0.0 | 0.04 Modify | 0.030957 | 0.030957 | 0.030957 | 0.0 | 0.07 Other | | 3.161 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22005946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22005946 -0.0065529325 -0.0065529325 -0.0062374799 0.00077408558 0.00028116733 -0.019767693 -0.0065529325 0 22006000 -0.0065529587 -0.0065529587 -7.9287506e-06 0.00012299644 7.4852832e-05 -0.00022163552 -0.0065529587 0 22006100 -0.0065529768 -0.0065529768 -4.9234875e-06 -4.8392282e-07 -1.0701223e-05 -3.5853165e-06 -0.0065529768 0 22006200 -0.0065529943 -0.0065529943 -4.7960734e-06 -5.7951178e-07 -1.0497386e-05 -3.3113227e-06 -0.0065529943 0 22006300 -0.0065530112 -0.0065530112 -4.6733033e-06 -5.6179149e-07 -1.0310639e-05 -3.1474799e-06 -0.0065530112 0 22006400 -0.0065530276 -0.0065530276 -4.5548521e-06 -5.4467774e-07 -1.0127753e-05 -2.9921251e-06 -0.0065530276 0 22006500 -0.0065530434 -0.0065530434 -4.4405368e-06 -5.2833424e-07 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-9.5519647e-07 -1.286112e-07 -2.5819723e-06 -1.5500594e-07 -0.0065536175 0 22015500 -0.0065536204 -0.0065536204 -9.4412574e-07 -1.2753739e-07 -2.5513737e-06 -1.5346616e-07 -0.0065536204 0 22015600 -0.0065536232 -0.0065536232 -9.3326153e-07 -1.2648014e-07 -2.5213217e-06 -1.519828e-07 -0.0065536232 0 22015700 -0.006553626 -0.006553626 -9.2259877e-07 -1.2543897e-07 -2.4918047e-06 -1.5055261e-07 -0.006553626 0 22015800 -0.0065536288 -0.0065536288 -9.1213256e-07 -1.2441346e-07 -2.4628117e-06 -1.4917255e-07 -0.0065536288 0 22015900 -0.0065536315 -0.0065536315 -9.0185812e-07 -1.2340317e-07 -2.4343315e-06 -1.4783969e-07 -0.0065536315 0 22015946 -0.0065536328 -0.0065536328 -8.9719499e-07 -1.2294344e-07 -2.4213999e-06 -1.4724166e-07 -0.0065536328 0 Loop time of 43.637 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655293252275 -0.00655363277858 -0.00655363280584 Force two-norm initial, final = 5.40759e-05 5.22085e-06 Force max component initial, final = 5.22792e-05 1.24629e-06 Final line search alpha, max atom move = 1 1.24629e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.112 | 39.112 | 39.112 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0921 | 1.0921 | 1.0921 | 0.0 | 2.50 Output | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 0.01 Modify | 0.02674 | 0.02674 | 0.02674 | 0.0 | 0.06 Other | | 3.403 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22015946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22015946 -0.0065576508 -0.0065576508 -0.0056836917 0.00050147469 0.0011619487 -0.018714499 -0.0065576508 0 22016000 -0.0065576758 -0.0065576758 -7.1571649e-06 9.8793489e-05 9.5569681e-05 -0.00021583466 -0.0065576758 0 22016100 -0.0065576947 -0.0065576947 -4.5035176e-06 1.125799e-06 -1.0364919e-05 -4.271433e-06 -0.0065576947 0 22016200 -0.0065577129 -0.0065577129 -4.3877706e-06 1.0651131e-06 -1.0231213e-05 -3.9972123e-06 -0.0065577129 0 22016300 -0.0065577306 -0.0065577306 -4.2762441e-06 1.0552011e-06 -1.0053673e-05 -3.8302608e-06 -0.0065577306 0 22016400 -0.0065577478 -0.0065577478 -4.1687009e-06 1.0450013e-06 -9.8796026e-06 -3.6715015e-06 -0.0065577478 0 22016500 -0.0065577644 -0.0065577644 -4.0649707e-06 1.0345133e-06 -9.7089472e-06 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-0.0065584046 -9.2169478e-07 2.8007917e-07 -2.5979616e-06 -4.4720193e-07 -0.0065584046 0 22025600 -0.006558408 -0.006558408 -9.1186638e-07 2.7629153e-07 -2.5685651e-06 -4.4332559e-07 -0.006558408 0 22025700 -0.0065584114 -0.0065584114 -9.0221515e-07 2.7257382e-07 -2.5396837e-06 -4.3953552e-07 -0.0065584114 0 22025800 -0.0065584147 -0.0065584147 -8.9273677e-07 2.689247e-07 -2.5113069e-06 -4.3582811e-07 -0.0065584147 0 22025900 -0.0065584181 -0.0065584181 -8.8342706e-07 2.6534287e-07 -2.4834241e-06 -4.3219993e-07 -0.0065584181 0 22025946 -0.0065584196 -0.0065584196 -8.7920011e-07 2.6371747e-07 -2.4707611e-06 -4.3055667e-07 -0.0065584196 0 Loop time of 43.6422 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006557650784 -0.00655841954024 -0.00655841957314 Force two-norm initial, final = 5.14954e-05 5.73526e-06 Force max component initial, final = 4.9467e-05 1.34901e-06 Final line search alpha, max atom move = 1 1.34901e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.348 | 39.348 | 39.348 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0312 | 1.0312 | 1.0312 | 0.0 | 2.36 Output | 0.023486 | 0.023486 | 0.023486 | 0.0 | 0.05 Modify | 0.051369 | 0.051369 | 0.051369 | 0.0 | 0.12 Other | | 3.188 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22025946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22025946 -0.0065623459 -0.0065623459 -0.005474118 -0.00046130668 0.0014178115 -0.017378859 -0.0065623459 0 22026000 -0.0065623684 -0.0065623684 -6.2550779e-06 6.6539699e-05 0.00011388359 -0.00019918853 -0.0065623684 0 22026100 -0.0065623865 -0.0065623865 -3.8150982e-06 2.3458102e-06 -9.2999527e-06 -4.4911521e-06 -0.0065623865 0 22026200 -0.0065624041 -0.0065624041 -3.7178907e-06 2.3364677e-06 -9.2507071e-06 -4.2394326e-06 -0.0065624041 0 22026300 -0.0065624212 -0.0065624212 -3.6242272e-06 2.3049523e-06 -9.0920238e-06 -4.0856101e-06 -0.0065624212 0 22026400 -0.0065624377 -0.0065624377 -3.5339789e-06 2.2733839e-06 -8.9362898e-06 -3.9390308e-06 -0.0065624377 0 22026500 -0.0065624538 -0.0065624538 -3.4469974e-06 2.2419464e-06 -8.7836386e-06 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-8.446341e-07 6.115883e-07 -2.4312233e-06 -7.1426735e-07 -0.0065631116 0 22035600 -0.0065631154 -0.0065631154 -8.364396e-07 6.041509e-07 -2.4048183e-06 -7.086514e-07 -0.0065631154 0 22035700 -0.0065631191 -0.0065631191 -8.2838753e-07 5.9684698e-07 -2.378871e-06 -7.0313861e-07 -0.0065631191 0 22035800 -0.0065631229 -0.0065631229 -8.2047442e-07 5.8967392e-07 -2.3533718e-06 -6.9772536e-07 -0.0065631229 0 22035900 -0.0065631266 -0.0065631266 -8.1269688e-07 5.8262915e-07 -2.3283116e-06 -6.9240817e-07 -0.0065631266 0 22035946 -0.0065631283 -0.0065631283 -8.0916383e-07 5.7943092e-07 -2.3169288e-06 -6.8999361e-07 -0.0065631283 0 Loop time of 43.4633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656234586892 -0.00656312822546 -0.00656312826215 Force two-norm initial, final = 4.80564e-05 6.05637e-06 Force max component initial, final = 4.59138e-05 1.39675e-06 Final line search alpha, max atom move = 1 1.39675e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.806 | 38.806 | 38.806 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2359 | 1.2359 | 1.2359 | 0.0 | 2.84 Output | 0.0030916 | 0.0030916 | 0.0030916 | 0.0 | 0.01 Modify | 0.031012 | 0.031012 | 0.031012 | 0.0 | 0.07 Other | | 3.387 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22035946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22035946 -0.0065665473 -0.0065665473 -0.0046994075 -0.0014546048 0.0021091276 -0.014752745 -0.0065665473 0 22036000 -0.0065665651 -0.0065665651 -4.8597525e-06 1.6464249e-05 0.00013787373 -0.00016891723 -0.0065665651 0 22036100 -0.0065665803 -0.0065665803 -2.8605666e-06 2.6906579e-06 -7.262218e-06 -4.0101397e-06 -0.0065665803 0 22036200 -0.0065665951 -0.0065665951 -2.7898176e-06 2.7799958e-06 -7.3391771e-06 -3.8102716e-06 -0.0065665951 0 22036300 -0.0065666095 -0.0065666095 -2.721598e-06 2.7388775e-06 -7.213207e-06 -3.6904645e-06 -0.0065666095 0 22036400 -0.0065666236 -0.0065666236 -2.6559196e-06 2.6977389e-06 -7.0893736e-06 -3.5761241e-06 -0.0065666236 0 22036500 -0.0065666373 -0.0065666373 -2.5926699e-06 2.6570356e-06 -6.9680855e-06 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-7.1495701e-07 7.2918453e-07 -1.9952774e-06 -8.7877815e-07 -0.00656724 0 22045600 -0.0065672438 -0.0065672438 -7.0887251e-07 7.2076639e-07 -1.974749e-06 -8.726349e-07 -0.0065672438 0 22045700 -0.0065672476 -0.0065672476 -7.0288742e-07 7.1249874e-07 -1.9545731e-06 -8.6658786e-07 -0.0065672476 0 22045800 -0.0065672513 -0.0065672513 -6.9699929e-07 7.0437856e-07 -1.9347424e-06 -8.6063404e-07 -0.0065672513 0 22045900 -0.0065672551 -0.0065672551 -6.9120579e-07 6.9640284e-07 -1.9152496e-06 -8.5477066e-07 -0.0065672551 0 22045946 -0.0065672568 -0.0065672568 -6.8857194e-07 6.927817e-07 -1.9063944e-06 -8.5210313e-07 -0.0065672568 0 Loop time of 43.6322 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656654734518 -0.00656725672364 -0.00656725676058 Force two-norm initial, final = 4.14697e-05 6.07755e-06 Force max component initial, final = 3.89578e-05 1.36331e-06 Final line search alpha, max atom move = 1 1.36331e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.892 | 39.892 | 39.892 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91345 | 0.91345 | 0.91345 | 0.0 | 2.09 Output | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.05 Modify | 0.030824 | 0.030824 | 0.030824 | 0.0 | 0.07 Other | | 2.772 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22045946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22045946 -0.0065696146 -0.0065696146 -0.00317716 -0.0023207172 0.003102471 -0.010313234 -0.0065696146 0 22046000 -0.0065696257 -0.0065696257 -3.0879925e-06 -4.8580602e-05 0.00015881192 -0.0001194953 -0.0065696257 0 22046100 -0.0065696362 -0.0065696362 -1.8033953e-06 1.9400526e-06 -4.4800335e-06 -2.8702049e-06 -0.0065696362 0 22046200 -0.0065696465 -0.0065696465 -1.7626131e-06 2.1659413e-06 -4.7075907e-06 -2.74619e-06 -0.0065696465 0 22046300 -0.0065697725 -0.0065697725 -1.7387928e-06 2.1406417e-06 -4.5176636e-06 -2.8393564e-06 -0.0065697725 0 22046400 -0.0065697824 -0.0065697824 -1.7001759e-06 2.1042819e-06 -4.573163e-06 -2.6316467e-06 -0.0065697824 0 22046500 -0.0065697921 -0.0065697921 -1.6633367e-06 2.0703513e-06 -4.4947105e-06 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-0.0065703898 -5.5796444e-07 5.7023412e-07 -1.3640634e-06 -8.8006405e-07 -0.0065703898 0 22055600 -0.0065703932 -0.0065703932 -5.5401111e-07 5.6395722e-07 -1.3511842e-06 -8.7480637e-07 -0.0065703932 0 22055700 -0.0065703966 -0.0065703966 -5.5011538e-07 5.5779327e-07 -1.3385226e-06 -8.6961685e-07 -0.0065703966 0 22055800 -0.0065703999 -0.0065703999 -5.462759e-07 5.5173989e-07 -1.3260739e-06 -8.6449369e-07 -0.0065703999 0 22055900 -0.0065704032 -0.0065704032 -5.4249137e-07 5.4579475e-07 -1.3138337e-06 -8.5943516e-07 -0.0065704032 0 22055946 -0.0065704048 -0.0065704048 -5.4076858e-07 5.4309573e-07 -1.308272e-06 -8.571295e-07 -0.0065704048 0 Loop time of 43.6087 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656961460435 -0.00657040472502 -0.00657040475811 Force two-norm initial, final = 3.08805e-05 5.75239e-06 Force max component initial, final = 2.72238e-05 1.23471e-06 Final line search alpha, max atom move = 1 1.23471e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.939 | 38.939 | 38.939 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.215 | 1.215 | 1.215 | 0.0 | 2.79 Output | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 0.01 Modify | 0.051171 | 0.051171 | 0.051171 | 0.0 | 0.12 Other | | 3.4 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22055946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22055946 -0.0065716738 -0.0065716738 -0.0016912065 -0.0034061449 0.0039320429 -0.0055995176 -0.0065716738 0 22056000 -0.00657168 -0.00657168 -1.5768002e-06 -0.00011854432 0.00017840572 -6.4591792e-05 -0.00657168 0 22056100 -0.0065716859 -0.0065716859 -9.5296281e-07 5.248527e-07 -1.7753833e-06 -1.6083578e-06 -0.0065716859 0 22056200 -0.0065716917 -0.0065716917 -9.3676508e-07 9.0685932e-07 -2.1602469e-06 -1.5569077e-06 -0.0065716917 0 22056300 -0.0065716975 -0.0065716975 -9.2085376e-07 8.9211285e-07 -2.125176e-06 -1.5294981e-06 -0.0065716975 0 22056400 -0.0065717031 -0.0065717031 -9.0550723e-07 8.7652282e-07 -2.0898283e-06 -1.5032162e-06 -0.0065717031 0 22056500 -0.0065717086 -0.0065717086 -8.9070032e-07 8.6121484e-07 -2.0553006e-06 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-0.0065720323 -3.9656787e-07 2.3206096e-07 -7.0450126e-07 -7.1726332e-07 -0.0065720323 0 22065600 -0.0065720349 -0.0065720349 -3.9440159e-07 2.2960769e-07 -6.9893213e-07 -7.1388033e-07 -0.0065720349 0 22065700 -0.0065720375 -0.0065720375 -3.9226049e-07 2.2719948e-07 -6.9345188e-07 -7.1052907e-07 -0.0065720375 0 22065800 -0.0065720401 -0.0065720401 -3.9014405e-07 2.2483537e-07 -6.8805861e-07 -7.0720892e-07 -0.0065720401 0 22065900 -0.0065720427 -0.0065720427 -3.8805179e-07 2.2251434e-07 -6.8275046e-07 -7.0391925e-07 -0.0065720427 0 22065946 -0.0065720439 -0.0065720439 -3.8709732e-07 2.2146088e-07 -6.8033677e-07 -7.0241607e-07 -0.0065720439 0 Loop time of 43.5769 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657167383749 -0.00657204382619 -0.00657204385178 Force two-norm initial, final = 2.16125e-05 5.05829e-06 Force max component initial, final = 1.47769e-05 1.00015e-06 Final line search alpha, max atom move = 1 1.00015e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.224 | 39.224 | 39.224 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0358 | 1.0358 | 1.0358 | 0.0 | 2.38 Output | 0.048075 | 0.048075 | 0.048075 | 0.0 | 0.11 Modify | 0.067494 | 0.067494 | 0.067494 | 0.0 | 0.15 Other | | 3.202 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22065946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22065946 -0.0065723288 -0.0065723288 -0.00041050208 -0.0045347404 0.0044628792 -0.001159645 -0.0065723288 0 22066000 -0.0065723328 -0.0065723328 -5.1145356e-07 -0.00018157246 0.00019194261 -1.1904512e-05 -0.0065723328 0 22066100 -0.0065723356 -0.0065723356 -4.3061244e-07 -5.7568355e-07 2.9888408e-08 -7.4604217e-07 -0.0065723356 0 22066200 -0.0065723384 -0.0065723384 -4.2782597e-07 -5.8372254e-08 -4.8411165e-07 -7.4099399e-07 -0.0065723384 0 22066300 -0.0065723411 -0.0065723411 -4.247578e-07 -5.7090016e-08 -4.8027603e-07 -7.3690735e-07 -0.0065723411 0 22066400 -0.0065723439 -0.0065723439 -4.2174788e-07 -5.7243664e-08 -4.751172e-07 -7.3288277e-07 -0.0065723439 0 22066500 -0.0065723466 -0.0065723466 -4.1879513e-07 -5.7394356e-08 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-2.7203915e-07 -5.3782327e-07 -0.0065725089 0 22073700 -0.0065725109 -0.0065725109 -2.8735614e-07 -5.5717026e-08 -2.7053304e-07 -5.3581835e-07 -0.0065725109 0 22073800 -0.0065725128 -0.0065725128 -2.8615706e-07 -5.5599369e-08 -2.6904619e-07 -5.3382562e-07 -0.0065725128 0 22073900 -0.0065725147 -0.0065725147 -2.8496798e-07 -5.5480768e-08 -2.6757822e-07 -5.3184495e-07 -0.0065725147 0 22074000 -0.0065725167 -0.0065725167 -2.8378872e-07 -5.5361231e-08 -2.6612873e-07 -5.298762e-07 -0.0065725167 0 22074100 -0.0065725186 -0.0065725186 -2.8261915e-07 -5.5240828e-08 -2.6469738e-07 -5.2791925e-07 -0.0065725186 0 22074200 -0.0065725205 -0.0065725205 -2.8145912e-07 -5.511958e-08 -2.6328379e-07 -5.2597398e-07 -0.0065725205 0 22074300 -0.0065725224 -0.0065725224 -2.8030848e-07 -5.4997537e-08 -2.6188762e-07 -5.240403e-07 -0.0065725224 0 22074400 -0.0065725243 -0.0065725243 -2.791671e-07 -5.4874725e-08 -2.6050851e-07 -5.2211805e-07 -0.0065725243 0 22074500 -0.0065725262 -0.0065725262 -2.7803483e-07 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-2.6823356e-07 -5.3611996e-08 -2.4758664e-07 -5.0350204e-07 -0.0065725429 0 22075500 -0.0065725447 -0.0065725447 -2.6718557e-07 -5.3482936e-08 -2.4637492e-07 -5.0169886e-07 -0.0065725447 0 22075600 -0.0065725465 -0.0065725465 -2.6614539e-07 -5.3353491e-08 -2.4517675e-07 -4.9990592e-07 -0.0065725465 0 22075700 -0.0065725483 -0.0065725483 -2.6511289e-07 -5.3223669e-08 -2.4399187e-07 -4.9812314e-07 -0.0065725483 0 22075800 -0.0065725501 -0.0065725501 -2.6408799e-07 -5.30935e-08 -2.4282003e-07 -4.9635043e-07 -0.0065725501 0 22075900 -0.0065725519 -0.0065725519 -2.6307058e-07 -5.2963029e-08 -2.4166102e-07 -4.945877e-07 -0.0065725519 0 22075946 -0.0065725527 -0.0065725527 -2.6260506e-07 -5.2902903e-08 -2.4113211e-07 -4.9378017e-07 -0.0065725527 0 Loop time of 43.7286 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657232879413 -0.00657255270923 -0.0065725527271 Force two-norm initial, final = 1.78695e-05 4.22753e-06 Force max component initial, final = 1.19652e-05 8.16835e-07 Final line search alpha, max atom move = 1 8.16835e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.455 | 39.455 | 39.455 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91728 | 0.91728 | 0.91728 | 0.0 | 2.10 Output | 0.0032392 | 0.0032392 | 0.0032392 | 0.0 | 0.01 Modify | 0.091934 | 0.091934 | 0.091934 | 0.0 | 0.21 Other | | 3.261 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22075946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22075946 -0.0065716006 -0.0065716006 0.0012521524 -0.0048376269 0.0051213196 0.0034727647 -0.0065716006 0 22076000 -0.0065716051 -0.0065716051 3.9961604e-07 -0.00022537113 0.00019055492 3.6015058e-05 -0.0065716051 0 22076100 -0.006571607 -0.006571607 -1.956535e-07 -4.4136602e-07 4.6743695e-07 -6.1303141e-07 -0.006571607 0 22076200 -0.0065716088 -0.0065716088 -1.9482656e-07 1.4002942e-07 -1.0625686e-07 -6.1825223e-07 -0.0065716088 0 22076300 -0.0065716105 -0.0065716105 -1.9377425e-07 1.3322749e-07 -1.0600422e-07 -6.08546e-07 -0.0065716105 0 22076400 -0.0065716123 -0.0065716123 -1.9279598e-07 1.250377e-07 -1.0418686e-07 -5.9923877e-07 -0.0065716123 0 22076500 -0.006571614 -0.006571614 -1.9188682e-07 1.1708122e-07 -1.0243179e-07 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-3.214251e-07 -0.0065717341 0 22085500 -0.0065717352 -0.0065717352 -1.6286145e-07 -1.203023e-07 -4.8019649e-08 -3.2026238e-07 -0.0065717352 0 22085600 -0.0065717364 -0.0065717364 -1.6252735e-07 -1.2065547e-07 -4.7815175e-08 -3.1911142e-07 -0.0065717364 0 22085700 -0.0065717375 -0.0065717375 -1.6219241e-07 -1.2099193e-07 -4.7613387e-08 -3.1797193e-07 -0.0065717375 0 22085800 -0.0065717386 -0.0065717386 -1.6185667e-07 -1.2131215e-07 -4.7414209e-08 -3.1684365e-07 -0.0065717386 0 22085900 -0.0065717398 -0.0065717398 -1.6152017e-07 -1.2161661e-07 -4.7217584e-08 -3.1572633e-07 -0.0065717398 0 22085946 -0.0065717403 -0.0065717403 -1.6136514e-07 -1.2175149e-07 -4.7127979e-08 -3.1521596e-07 -0.0065717403 0 Loop time of 43.7317 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657160064788 -0.0065717402811 -0.00657174029236 Force two-norm initial, final = 2.11649e-05 3.35499e-06 Force max component initial, final = 1.35123e-05 6.21726e-07 Final line search alpha, max atom move = 1 6.21726e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.156 | 39.156 | 39.156 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2738 | 1.2738 | 1.2738 | 0.0 | 2.91 Output | 0.0032058 | 0.0032058 | 0.0032058 | 0.0 | 0.01 Modify | 0.01055 | 0.01055 | 0.01055 | 0.0 | 0.02 Other | | 3.288 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22085946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22085946 -0.006573017 -0.006573017 -0.0016790471 -0.00022033403 0.00075879826 -0.0055756056 -0.006573017 0 22086000 -0.0065730197 -0.0065730197 -1.091582e-06 9.9023616e-06 5.2742988e-05 -6.5920096e-05 -0.0065730197 0 22086100 -0.0065730221 -0.0065730221 -3.9613866e-07 -8.0842894e-07 2.4100108e-07 -6.2098812e-07 -0.0065730221 0 22086200 -0.0065730244 -0.0065730244 -3.8771568e-07 -7.4934485e-07 1.6140353e-07 -5.7520573e-07 -0.0065730244 0 22086300 -0.0065730268 -0.0065730268 -3.7967461e-07 -7.3366108e-07 1.5758519e-07 -5.6294795e-07 -0.0065730268 0 22086400 -0.006573029 -0.006573029 -3.7199544e-07 -7.1858395e-07 1.53992e-07 -5.5139437e-07 -0.006573029 0 22086500 -0.0065730312 -0.0065730312 -3.6465884e-07 -7.0394034e-07 1.5044993e-07 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22095500 -0.0065731619 -0.0065731619 -1.6966203e-07 -2.0911079e-07 9.4171867e-09 -3.0929248e-07 -0.0065731619 0 22095600 -0.006573163 -0.006573163 -1.6899548e-07 -2.0749232e-07 8.9896223e-09 -3.0848374e-07 -0.006573163 0 22095700 -0.0065731642 -0.0065731642 -1.6833695e-07 -2.0590442e-07 8.5726298e-09 -3.0767905e-07 -0.0065731642 0 22095800 -0.0065731653 -0.0065731653 -1.6768624e-07 -2.0434633e-07 8.1659326e-09 -3.0687833e-07 -0.0065731653 0 22095900 -0.0065731664 -0.0065731664 -1.6704315e-07 -2.0281727e-07 7.7692775e-09 -3.0608147e-07 -0.0065731664 0 22095946 -0.0065731669 -0.0065731669 -1.6674984e-07 -2.0212346e-07 7.5901192e-09 -3.0571616e-07 -0.0065731669 0 Loop time of 43.5853 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657301701785 -0.00657316693798 -0.00657316694923 Force two-norm initial, final = 1.56652e-05 3.35405e-06 Force max component initial, final = 1.47117e-05 5.74062e-07 Final line search alpha, max atom move = 1 5.74062e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.307 | 39.307 | 39.307 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0851 | 1.0851 | 1.0851 | 0.0 | 2.49 Output | 0.0031877 | 0.0031877 | 0.0031877 | 0.0 | 0.01 Modify | 0.071571 | 0.071571 | 0.071571 | 0.0 | 0.16 Other | | 3.118 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22095946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22095946 -0.0065718454 -0.0065718454 0.0017247953 -0.0058406539 0.005291632 0.0057234077 -0.0065718454 0 22096000 -0.0065718515 -0.0065718515 6.4119633e-07 -0.00026212221 0.00020137025 6.2675546e-05 -0.0065718515 0 22096100 -0.0065718532 -0.0065718532 -1.2100319e-07 4.3838446e-07 -1.2320214e-07 -6.7819188e-07 -0.0065718532 0 22096200 -0.0065718548 -0.0065718548 -1.1796402e-07 1.0698992e-06 -7.4865064e-07 -6.7514059e-07 -0.0065718548 0 22096300 -0.0065718564 -0.0065718564 -1.1496867e-07 1.0374493e-06 -7.2717288e-07 -6.551824e-07 -0.0065718564 0 22096400 -0.006571858 -0.006571858 -1.1221926e-07 1.0041614e-06 -7.0458355e-07 -6.3623562e-07 -0.006571858 0 22096500 -0.0065718595 -0.0065718595 -1.0969879e-07 9.7185298e-07 -6.8273297e-07 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-0.0065719391 0 22105500 -0.0065719398 -0.0065719398 -9.1337516e-08 -3.468953e-08 -3.2445418e-08 -2.068776e-07 -0.0065719398 0 22105600 -0.0065719404 -0.0065719404 -9.1309345e-08 -3.7062636e-08 -3.0912342e-08 -2.0595306e-07 -0.0065719404 0 22105700 -0.0065719411 -0.0065719411 -9.1278241e-08 -3.937147e-08 -2.9418616e-08 -2.0504464e-07 -0.0065719411 0 22105800 -0.0065719418 -0.0065719418 -9.1244249e-08 -4.1617794e-08 -2.7963135e-08 -2.0415182e-07 -0.0065719418 0 22105900 -0.0065719425 -0.0065719425 -9.1207437e-08 -4.380332e-08 -2.6544851e-08 -2.0327414e-07 -0.0065719425 0 22105946 -0.0065719428 -0.0065719428 -9.1189579e-08 -4.4788713e-08 -2.5904647e-08 -2.0287538e-07 -0.0065719428 0 Loop time of 43.6956 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657184541068 -0.00657194281671 -0.00657194282356 Force two-norm initial, final = 2.60413e-05 2.61681e-06 Force max component initial, final = 1.54093e-05 4.79292e-07 Final line search alpha, max atom move = 1 4.79292e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.152 | 39.152 | 39.152 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1579 | 1.1579 | 1.1579 | 0.0 | 2.65 Output | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.04 Modify | 0.030979 | 0.030979 | 0.030979 | 0.0 | 0.07 Other | | 3.335 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22105946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22105946 -0.0065703355 -0.0065703355 0.0020866409 -0.0060436113 0.005016936 0.007286598 -0.0065703355 0 22106000 -0.0065703429 -0.0065703429 8.0433446e-07 -0.00026601634 0.00018937607 7.9053272e-05 -0.0065703429 0 22106100 -0.0065703456 -0.0065703456 -7.7427373e-08 2.478355e-06 -1.4292433e-06 -1.2813938e-06 -0.0065703456 0 22106200 -0.0065703481 -0.0065703481 -7.034721e-08 3.0517677e-06 -2.0140923e-06 -1.248717e-06 -0.0065703481 0 22106300 -0.0065703506 -0.0065703506 -6.3811179e-08 2.965955e-06 -1.9558227e-06 -1.2015659e-06 -0.0065703506 0 22106400 -0.0065703529 -0.0065703529 -5.7847211e-08 2.8809749e-06 -1.8976862e-06 -1.1568303e-06 -0.0065703529 0 22106500 -0.0065703551 -0.0065703551 -5.2413727e-08 2.7985869e-06 -1.8415068e-06 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3.8811e-07 Final line search alpha, max atom move = 1 3.8811e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.198 | 39.198 | 39.198 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0788 | 1.0788 | 1.0788 | 0.0 | 2.48 Output | 0.060386 | 0.060386 | 0.060386 | 0.0 | 0.14 Modify | 0.067626 | 0.067626 | 0.067626 | 0.0 | 0.16 Other | | 3.101 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22115946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22115946 -0.0065685549 -0.0065685549 0.002492934 -0.0050625699 0.0044827346 0.0080586372 -0.0065685549 0 22116000 -0.0065685621 -0.0065685621 1.0306746e-06 -0.00023336842 0.00015326558 8.3194862e-05 -0.0065685621 0 22116100 -0.0065685653 -0.0065685653 1.2590297e-08 4.3268501e-06 -2.5614285e-06 -1.7276507e-06 -0.0065685653 0 22116200 -0.0065685683 -0.0065685683 1.9802115e-08 4.7595852e-06 -3.0246732e-06 -1.6755057e-06 -0.0065685683 0 22116300 -0.0065685712 -0.0065685712 2.6182707e-08 4.6272255e-06 -2.9374801e-06 -1.6111973e-06 -0.0065685712 0 22116400 -0.0065685739 -0.0065685739 3.1891067e-08 4.4974926e-06 -2.8516816e-06 -1.5501378e-06 -0.0065685739 0 22116500 -0.0065685765 -0.0065685765 3.6979782e-08 4.3718334e-06 -2.7688128e-06 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3.25564e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.423 | 39.423 | 39.423 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85538 | 0.85538 | 0.85538 | 0.0 | 1.96 Output | 0.019553 | 0.019553 | 0.019553 | 0.0 | 0.04 Modify | 0.06759 | 0.06759 | 0.06759 | 0.0 | 0.15 Other | | 3.345 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22125946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22125946 -0.0065666905 -0.0065666905 0.0026671665 -0.003903959 0.0037859737 0.0081194849 -0.0065666905 0 22126000 -0.0065666966 -0.0065666966 1.2034358e-06 -0.00019143495 0.00011398309 8.1062162e-05 -0.0065666966 0 22126100 -0.0065666996 -0.0065666996 1.2580049e-07 5.3440767e-06 -3.1191202e-06 -1.8475551e-06 -0.0065666996 0 22126200 -0.0065667025 -0.0065667025 1.297233e-07 5.64011e-06 -3.4572517e-06 -1.7936884e-06 -0.0065667025 0 22126300 -0.0065667052 -0.0065667052 1.3285272e-07 5.4855068e-06 -3.3593773e-06 -1.7275714e-06 -0.0065667052 0 22126400 -0.0065667079 -0.0065667079 1.3544762e-07 5.334596e-06 -3.2635649e-06 -1.6646883e-06 -0.0065667079 0 22126500 -0.0065667104 -0.0065667104 1.3755441e-07 5.1884754e-06 -3.1710113e-06 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move = 1 2.67053e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.429 | 39.429 | 39.429 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97681 | 0.97681 | 0.97681 | 0.0 | 2.23 Output | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.05 Modify | 0.10409 | 0.10409 | 0.10409 | 0.0 | 0.24 Other | | 3.221 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22135946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22135946 -0.0065651648 -0.0065651648 0.0022197323 -0.0029740012 0.00289448 0.0067387182 -0.0065651648 0 22136000 -0.006565169 -0.006565169 1.1004528e-06 -0.00014661343 8.3209284e-05 6.6705506e-05 -0.006565169 0 22136100 -0.0065651712 -0.0065651712 2.1486754e-07 5.2029363e-06 -2.9630761e-06 -1.5952576e-06 -0.0065651712 0 22136200 -0.0065651734 -0.0065651734 2.1430616e-07 5.3991871e-06 -3.2046438e-06 -1.5516249e-06 -0.0065651734 0 22136300 -0.0065651754 -0.0065651754 2.1319896e-07 5.2543796e-06 -3.1165605e-06 -1.4982222e-06 -0.0065651754 0 22136400 -0.0065651774 -0.0065651774 2.1182286e-07 5.1132282e-06 -3.0304501e-06 -1.4473095e-06 -0.0065651774 0 22136500 -0.0065651793 -0.0065651793 2.1020708e-07 4.9765366e-06 -2.9472115e-06 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evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0912 | 1.0912 | 1.0912 | 0.0 | 2.50 Output | 0.023657 | 0.023657 | 0.023657 | 0.0 | 0.05 Modify | 0.026804 | 0.026804 | 0.026804 | 0.0 | 0.06 Other | | 3.326 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22145946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22145946 -0.0065641028 -0.0065641028 0.0015707547 -0.0019912241 0.0019420295 0.0047614588 -0.0065641028 0 22146000 -0.0065641049 -0.0065641049 8.5504811e-07 -9.8402524e-05 5.3999798e-05 4.6967869e-05 -0.0065641049 0 22146100 -0.0065641062 -0.0065641062 2.3547405e-07 4.12125e-06 -2.2959813e-06 -1.1188466e-06 -0.0065641062 0 22146200 -0.0065641075 -0.0065641075 2.3195104e-07 4.238844e-06 -2.4509767e-06 -1.0920142e-06 -0.0065641075 0 22146300 -0.0065641087 -0.0065641087 2.2816567e-07 4.1290654e-06 -2.3865344e-06 -1.0580339e-06 -0.0065641087 0 22146400 -0.0065641099 -0.0065641099 2.2434366e-07 4.0220788e-06 -2.3235224e-06 -1.0255254e-06 -0.0065641099 0 22146500 -0.006564111 -0.006564111 2.2049663e-07 3.9184105e-06 -2.2625409e-06 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-1.685055e-07 -0.0065641498 0 22155600 -0.0065641501 -0.0065641501 3.5928659e-08 6.4699546e-07 -3.72796e-07 -1.6641349e-07 -0.0065641501 0 22155700 -0.0065641503 -0.0065641503 3.5305584e-08 6.3787846e-07 -3.6759776e-07 -1.6436395e-07 -0.0065641503 0 22155800 -0.0065641505 -0.0065641505 3.4695754e-08 6.2895005e-07 -3.6250707e-07 -1.6235572e-07 -0.0065641505 0 22155900 -0.0065641507 -0.0065641507 3.4098819e-08 6.2020528e-07 -3.575211e-07 -1.6038772e-07 -0.0065641507 0 22155946 -0.0065641507 -0.0065641507 3.3828468e-08 6.1624301e-07 -3.5526195e-07 -1.5949565e-07 -0.0065641507 0 Loop time of 43.7264 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656410283628 -0.00656415074487 -0.00656415074684 Force two-norm initial, final = 1.50298e-05 1.40547e-06 Force max component initial, final = 1.25704e-05 2.48416e-07 Final line search alpha, max atom move = 1 2.48416e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.636 | 39.636 | 39.636 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0956 | 1.0956 | 1.0956 | 0.0 | 2.51 Output | 0.044 | 0.044 | 0.044 | 0.0 | 0.10 Modify | 0.087862 | 0.087862 | 0.087862 | 0.0 | 0.20 Other | | 2.863 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22155946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22155946 -0.006563342 -0.006563342 0.0011499129 -0.00056665423 0.00097462463 0.0030417683 -0.006563342 0 22156000 -0.0065633428 -0.0065633428 6.4949395e-07 -4.1561274e-05 1.4783555e-05 2.87262e-05 -0.0065633428 0 22156100 -0.0065633434 -0.0065633434 1.7722394e-07 2.5668695e-06 -1.426805e-06 -6.0839269e-07 -0.0065633434 0 22156200 -0.0065633439 -0.0065633439 1.7357049e-07 2.5915545e-06 -1.4703285e-06 -6.0051448e-07 -0.0065633439 0 22156300 -0.0065633445 -0.0065633445 1.6989107e-07 2.5292441e-06 -1.4347572e-06 -5.8481374e-07 -0.0065633445 0 22156400 -0.006563345 -0.006563345 1.6627666e-07 2.468559e-06 -1.4000273e-06 -5.6970167e-07 -0.006563345 0 22156500 -0.0065633455 -0.0065633455 1.6272825e-07 2.4096786e-06 -1.3663526e-06 -5.5514126e-07 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-0.0065633683 -0.0065633683 2.8182283e-08 4.7560491e-07 -2.7076917e-07 -1.2028889e-07 -0.0065633683 0 22165700 -0.0065633684 -0.0065633684 2.77503e-08 4.6968757e-07 -2.6743712e-07 -1.1899955e-07 -0.0065633684 0 22165800 -0.0065633685 -0.0065633685 2.7326973e-08 4.638835e-07 -2.641688e-07 -1.1773378e-07 -0.0065633685 0 22165900 -0.0065633687 -0.0065633687 2.6912088e-08 4.5818981e-07 -2.6096259e-07 -1.1649095e-07 -0.0065633687 0 22165946 -0.0065633688 -0.0065633688 2.6724008e-08 4.55607e-07 -2.5950817e-07 -1.1592682e-07 -0.0065633688 0 Loop time of 43.5812 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656334204473 -0.00656336875567 -0.00656336875709 Force two-norm initial, final = 8.91099e-06 1.19146e-06 Force max component initial, final = 8.03118e-06 2.00304e-07 Final line search alpha, max atom move = 1 2.00304e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.278 | 39.278 | 39.278 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0905 | 1.0905 | 1.0905 | 0.0 | 2.50 Output | 0.023503 | 0.023503 | 0.023503 | 0.0 | 0.05 Modify | 0.030802 | 0.030802 | 0.030802 | 0.0 | 0.07 Other | | 3.158 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22165946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22165946 -0.0065633971 -0.0065633971 -3.3619812e-05 -5.4444498e-05 1.5904219e-05 -6.2319155e-05 -0.0065633971 0 22166000 -0.0065633972 -0.0065633972 1.3310551e-08 -8.3285045e-07 1.5355186e-06 -6.627365e-07 -0.0065633972 0 22166100 -0.0065633973 -0.0065633973 2.9142124e-08 4.7595441e-07 -2.6846737e-07 -1.2006066e-07 -0.0065633973 0 22166200 -0.0065633974 -0.0065633974 2.8652971e-08 4.7379717e-07 -2.6968102e-07 -1.1815724e-07 -0.0065633974 0 22166300 -0.0065633976 -0.0065633976 2.8168477e-08 4.6740212e-07 -2.6609115e-07 -1.1680553e-07 -0.0065633976 0 22166400 -0.0065633977 -0.0065633977 2.769474e-08 4.6112984e-07 -2.6256351e-07 -1.1548211e-07 -0.0065633977 0 22166500 -0.0065633979 -0.0065633979 2.7231488e-08 4.5498968e-07 -2.5911007e-07 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1.41896e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.454 | 39.454 | 39.454 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0024 | 1.0024 | 1.0024 | 0.0 | 2.29 Output | 0.0031707 | 0.0031707 | 0.0031707 | 0.0 | 0.01 Modify | 0.010485 | 0.010485 | 0.010485 | 0.0 | 0.02 Other | | 3.393 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22175946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22175946 -0.0065639995 -0.0065639995 -0.0008191209 0.00089953814 -0.00091588035 -0.0024410205 -0.0065639995 0 22176000 -0.0065639999 -0.0065639999 -4.8577973e-07 4.7022724e-05 -2.3890744e-05 -2.458932e-05 -0.0065639999 0 22176100 -0.0065640002 -0.0065640002 -1.6938631e-07 -1.4228055e-06 7.3937784e-07 1.7526871e-07 -0.0065640002 0 22176200 -0.0065640004 -0.0065640004 -1.6434738e-07 -1.4859531e-06 8.1638815e-07 1.7652284e-07 -0.0065640004 0 22176300 -0.0065640006 -0.0065640006 -1.5936557e-07 -1.4437142e-06 7.9342638e-07 1.721911e-07 -0.0065640006 0 22176400 -0.0065640008 -0.0065640008 -1.545645e-07 -1.4024694e-06 7.7084639e-07 1.6792957e-07 -0.0065640008 0 22176500 -0.006564001 -0.006564001 -1.4993697e-07 -1.3624736e-06 7.489359e-07 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move = 1 1.25537e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.725 | 39.725 | 39.725 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0346 | 1.0346 | 1.0346 | 0.0 | 2.35 Output | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.09 Modify | 0.047267 | 0.047267 | 0.047267 | 0.0 | 0.11 Other | | 3.093 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22185946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22185946 -0.0065651178 -0.0065651178 -0.0015371627 0.0018222421 -0.0018148337 -0.0046188964 -0.0065651178 0 22186000 -0.0065651195 -0.0065651195 -9.7172796e-07 9.3494262e-05 -4.9380458e-05 -4.7028988e-05 -0.0065651195 0 22186100 -0.0065651203 -0.0065651203 -3.8629902e-07 -2.9505781e-06 1.5387129e-06 2.5296812e-07 -0.0065651203 0 22186200 -0.006565121 -0.006565121 -3.7453629e-07 -3.0845769e-06 1.6985099e-06 2.6245816e-07 -0.006565121 0 22186300 -0.0065651217 -0.0065651217 -3.6298299e-07 -3.0056206e-06 1.6561731e-06 2.6049851e-07 -0.0065651217 0 22186400 -0.0065651224 -0.0065651224 -3.5188294e-07 -2.9283577e-06 1.6143918e-06 2.5831708e-07 -0.0065651224 0 22186500 -0.006565123 -0.006565123 -3.4121585e-07 -2.8533153e-06 1.5737543e-06 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force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.404 | 39.404 | 39.404 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78149 | 0.78149 | 0.78149 | 0.0 | 1.78 Output | 0.0032213 | 0.0032213 | 0.0032213 | 0.0 | 0.01 Modify | 0.083941 | 0.083941 | 0.083941 | 0.0 | 0.19 Other | | 3.561 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22195946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22195946 -0.0065666866 -0.0065666866 -0.0021339218 0.0027083911 -0.002672933 -0.0064372234 -0.0065666866 0 22196000 -0.00656669 -0.00656669 -1.3828866e-06 0.00013797391 -7.5683236e-05 -6.6439334e-05 -0.00656669 0 22196100 -0.0065666917 -0.0065666917 -5.7954492e-07 -3.8774321e-06 2.0148317e-06 1.2396562e-07 -0.0065666917 0 22196200 -0.0065666932 -0.0065666932 -5.6140635e-07 -4.0960835e-06 2.2636396e-06 1.4822486e-07 -0.0065666932 0 22196300 -0.0065666947 -0.0065666947 -5.4366009e-07 -3.9966048e-06 2.2109357e-06 1.5468886e-07 -0.0065666947 0 22196400 -0.0065666961 -0.0065666961 -5.2664853e-07 -3.8990273e-06 2.1586828e-06 1.6039888e-07 -0.0065666961 0 22196500 -0.0065666975 -0.0065666975 -5.1033677e-07 -3.8041577e-06 2.1077668e-06 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-0.0065667364 -7.8317673e-08 -6.3490832e-07 3.5247568e-07 4.7479617e-08 -0.0065667364 0 22205700 -0.0065667365 -0.0065667365 -7.7323908e-08 -6.2585533e-07 3.4735687e-07 4.6526744e-08 -0.0065667365 0 22205800 -0.0065667367 -0.0065667367 -7.635207e-08 -6.1699856e-07 3.4234908e-07 4.5593267e-08 -0.0065667367 0 22205900 -0.0065667369 -0.0065667369 -7.5401555e-08 -6.0833294e-07 3.3744948e-07 4.4678797e-08 -0.0065667369 0 22205946 -0.0065667369 -0.0065667369 -7.4971316e-08 -6.0440957e-07 3.3523121e-07 4.426441e-08 -0.0065667369 0 Loop time of 44.0118 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656668657122 -0.00656673693656 -0.00656673693815 Force two-norm initial, final = 2.01781e-05 1.26155e-06 Force max component initial, final = 1.69948e-05 2.65991e-07 Final line search alpha, max atom move = 1 2.65991e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.755 | 39.755 | 39.755 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0879 | 1.0879 | 1.0879 | 0.0 | 2.47 Output | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.04 Modify | 0.026848 | 0.026848 | 0.026848 | 0.0 | 0.06 Other | | 3.123 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22205946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22205946 -0.006568595 -0.006568595 -0.0025473956 0.0035471691 -0.0034767363 -0.0077126196 -0.006568595 0 22206000 -0.0065686003 -0.0065686003 -1.6523339e-06 0.00017930504 -0.00010338061 -8.0881433e-05 -0.0065686003 0 22206100 -0.0065686029 -0.0065686029 -7.0405439e-07 -4.0295413e-06 2.0654142e-06 -1.4803606e-07 -0.0065686029 0 22206200 -0.0065686053 -0.0065686053 -6.8158318e-07 -4.3473584e-06 2.4093492e-06 -1.0674039e-07 -0.0065686053 0 22206300 -0.0065686077 -0.0065686077 -6.5964632e-07 -4.2458376e-06 2.3563748e-06 -8.9476146e-08 -0.0065686077 0 22206400 -0.0065686099 -0.0065686099 -6.3865384e-07 -4.1459344e-06 2.3034969e-06 -7.3523986e-08 -0.0065686099 0 22206500 -0.0065686121 -0.0065686121 -6.1855932e-07 -4.0487361e-06 2.2518867e-06 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-0.0065686781 -0.0065686781 -1.012872e-07 -7.3556807e-07 4.1126783e-07 2.0438648e-08 -0.0065686781 0 22215700 -0.0065686784 -0.0065686784 -1.0010338e-07 -7.2570359e-07 4.0562716e-07 1.9766297e-08 -0.0065686784 0 22215800 -0.0065686787 -0.0065686787 -9.8944775e-08 -7.160465e-07 4.0010523e-07 1.910695e-08 -0.0065686787 0 22215900 -0.006568679 -0.006568679 -9.7810671e-08 -7.0659154e-07 3.9469907e-07 1.8460457e-08 -0.006568679 0 22215946 -0.0065686791 -0.0065686791 -9.7297031e-08 -7.0230872e-07 3.922503e-07 1.8167321e-08 -0.0065686791 0 Loop time of 43.9811 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656859497346 -0.00656867911025 -0.00656867911313 Force two-norm initial, final = 2.47711e-05 1.69678e-06 Force max component initial, final = 2.0359e-05 3.80399e-07 Final line search alpha, max atom move = 1 3.80399e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.589 | 39.589 | 39.589 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.142 | 1.142 | 1.142 | 0.0 | 2.60 Output | 0.0030804 | 0.0030804 | 0.0030804 | 0.0 | 0.01 Modify | 0.067662 | 0.067662 | 0.067662 | 0.0 | 0.15 Other | | 3.18 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22215946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22215946 -0.00657067 -0.00657067 -0.0027026233 0.0043156179 -0.0042018377 -0.0082216501 -0.00657067 0 22216000 -0.0065706767 -0.0065706767 -1.7151791e-06 0.00021531907 -0.00013264602 -8.7818592e-05 -0.0065706767 0 22216100 -0.0065706799 -0.0065706799 -7.2034205e-07 -3.3447133e-06 1.6285286e-06 -4.4484145e-07 -0.0065706799 0 22216200 -0.006570683 -0.006570683 -6.9716772e-07 -3.7721202e-06 2.0706762e-06 -3.900591e-07 -0.006570683 0 22216300 -0.0065706859 -0.0065706859 -6.7455671e-07 -3.6867655e-06 2.0276005e-06 -3.6450515e-07 -0.0065706859 0 22216400 -0.0065706888 -0.0065706888 -6.5294918e-07 -3.6023181e-06 1.9840746e-06 -3.4060409e-07 -0.0065706888 0 22216500 -0.0065706915 -0.0065706915 -6.3229465e-07 -3.520133e-06 1.941528e-06 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-0.0065707816 -1.1434967e-07 -6.9401022e-07 3.8433435e-07 -3.3373125e-08 -0.0065707816 0 22225600 -0.006570782 -0.006570782 -1.1313623e-07 -6.8513367e-07 3.7925254e-07 -3.3527567e-08 -0.006570782 0 22225700 -0.0065707825 -0.0065707825 -1.1194779e-07 -6.7644004e-07 3.7427575e-07 -3.3679081e-08 -0.0065707825 0 22225800 -0.0065707829 -0.0065707829 -1.1078362e-07 -6.6792473e-07 3.694014e-07 -3.3827543e-08 -0.0065707829 0 22225900 -0.0065707833 -0.0065707833 -1.0964307e-07 -6.5958329e-07 3.6462696e-07 -3.3972875e-08 -0.0065707833 0 22225946 -0.0065707835 -0.0065707835 -1.0912616e-07 -6.5580343e-07 3.624636e-07 -3.4038652e-08 -0.0065707835 0 Loop time of 44.085 on 1 procs for 10000 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657066995826 -0.0065707835351 -0.00657078353945 Force two-norm initial, final = 2.75219e-05 2.08618e-06 Force max component initial, final = 2.1699e-05 4.69678e-07 Final line search alpha, max atom move = 1 4.69678e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.684 | 39.684 | 39.684 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.166 | 1.166 | 1.166 | 0.0 | 2.64 Output | 0.003094 | 0.003094 | 0.003094 | 0.0 | 0.01 Modify | 0.047196 | 0.047196 | 0.047196 | 0.0 | 0.11 Other | | 3.184 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22225946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22225946 -0.0065725485 -0.0065725485 -0.0023498407 0.0053548352 -0.0047759807 -0.0076283767 -0.0065725485 0 22226000 -0.0065725558 -0.0065725558 -1.4436102e-06 0.0002505261 -0.00016945851 -8.5398424e-05 -0.0065725558 0 22226100 -0.006572559 -0.006572559 -6.0328008e-07 -1.9136601e-06 7.146984e-07 -6.1087852e-07 -0.006572559 0 22226200 -0.006572562 -0.006572562 -5.8430283e-07 -2.4714749e-06 1.2710295e-06 -5.5246304e-07 -0.006572562 0 22226300 -0.0065725649 -0.0065725649 -5.6570948e-07 -2.4172784e-06 1.2465234e-06 -5.2637345e-07 -0.0065725649 0 22226400 -0.0065725677 -0.0065725677 -5.4795839e-07 -2.3629075e-06 1.2208566e-06 -5.0182427e-07 -0.0065725677 0 22226500 -0.0065725705 -0.0065725705 -5.3100667e-07 -2.3100082e-06 1.1957251e-06 -4.7873695e-07 -0.0065725705 0 22226600 -0.0065725731 -0.0065725731 -5.1481257e-07 -2.258542e-06 1.1711272e-06 -4.5702285e-07 -0.0065725731 0 22226700 -0.0065725756 -0.0065725756 -4.9933665e-07 -2.2084668e-06 1.1470555e-06 -4.3659864e-07 -0.0065725756 0 22226800 -0.0065725781 -0.0065725781 -4.8454175e-07 -2.1597419e-06 1.1235028e-06 -4.173861e-07 -0.0065725781 0 22226900 -0.0065725804 -0.0065725804 -4.7039274e-07 -2.1123278e-06 1.1004613e-06 -3.9931173e-07 -0.0065725804 0 22227000 -0.0065725827 -0.0065725827 -4.5685652e-07 -2.0661863e-06 1.0779233e-06 -3.823066e-07 -0.0065725827 0 22227100 -0.0065725849 -0.0065725849 -4.4390182e-07 -2.0212803e-06 1.0558807e-06 -3.6630589e-07 -0.0065725849 0 22227200 -0.0065725871 -0.0065725871 -4.3149911e-07 -1.9775741e-06 1.0343255e-06 -3.5124881e-07 -0.0065725871 0 22227300 -0.0065725892 -0.0065725892 -4.196205e-07 -1.9350327e-06 1.0132495e-06 -3.3707824e-07 -0.0065725892 0 22227400 -0.0065725912 -0.0065725912 -4.0823967e-07 -1.8936227e-06 9.9264422e-07 -3.2374052e-07 -0.0065725912 0 22227500 -0.0065725931 -0.0065725931 -3.9733171e-07 -1.8533113e-06 9.7250141e-07 -3.1118528e-07 -0.0065725931 0 22227600 -0.006572595 -0.006572595 -3.8687315e-07 -1.8140668e-06 9.528126e-07 -2.9936523e-07 -0.006572595 0 22227700 -0.0065725969 -0.0065725969 -3.7684173e-07 -1.7758587e-06 9.3356939e-07 -2.882359e-07 -0.0065725969 0 22227800 -0.0065725987 -0.0065725987 -3.6721647e-07 -1.7386571e-06 9.1476331e-07 -2.777556e-07 -0.0065725987 0 22227900 -0.0065726004 -0.0065726004 -3.5797749e-07 -1.7024333e-06 8.9638591e-07 -2.6788511e-07 -0.0065726004 0 22228000 -0.0065726021 -0.0065726021 -3.4910601e-07 -1.6671592e-06 8.7842878e-07 -2.5858761e-07 -0.0065726021 0 22228100 -0.0065726037 -0.0065726037 -3.4058428e-07 -1.6328078e-06 8.6088351e-07 -2.4982855e-07 -0.0065726037 0 22228200 -0.0065726053 -0.0065726053 -3.3239548e-07 -1.5993528e-06 8.4374177e-07 -2.4157542e-07 -0.0065726053 0 22228300 -0.0065726069 -0.0065726069 -3.2452371e-07 -1.5667687e-06 8.2699528e-07 -2.3379774e-07 -0.0065726069 0 22228400 -0.0065726084 -0.0065726084 -3.1695391e-07 -1.5350307e-06 8.1063579e-07 -2.2646682e-07 -0.0065726084 0 22228500 -0.0065726099 -0.0065726099 -3.0967182e-07 -1.5041149e-06 7.9465516e-07 -2.1955577e-07 -0.0065726099 0 22228600 -0.0065726113 -0.0065726113 -3.0266397e-07 -1.4739979e-06 7.7904531e-07 -2.1303928e-07 -0.0065726113 0 22228700 -0.0065726127 -0.0065726127 -2.9591754e-07 -1.4446573e-06 7.6379828e-07 -2.0689361e-07 -0.0065726127 0 22228800 -0.0065726141 -0.0065726141 -2.8942044e-07 -1.4160711e-06 7.4890616e-07 -2.0109641e-07 -0.0065726141 0 22228900 -0.0065726155 -0.0065726155 -2.8316121e-07 -1.388218e-06 7.3436114e-07 -1.9562675e-07 -0.0065726155 0 22229000 -0.0065726168 -0.0065726168 -2.7712894e-07 -1.3610775e-06 7.2015556e-07 -1.9046492e-07 -0.0065726168 0 22229100 -0.0065726181 -0.0065726181 -2.7131334e-07 -1.3346294e-06 7.0628183e-07 -1.8559241e-07 -0.0065726181 0 22229200 -0.0065726193 -0.0065726193 -2.6570463e-07 -1.3088545e-06 6.9273246e-07 -1.8099183e-07 -0.0065726193 0 22229300 -0.0065726206 -0.0065726206 -2.6029354e-07 -1.2837339e-06 6.7950012e-07 -1.7664687e-07 -0.0065726206 0 22229400 -0.0065726218 -0.0065726218 -2.5507126e-07 -1.2592492e-06 6.6657756e-07 -1.7254216e-07 -0.0065726218 0 22229500 -0.0065726229 -0.0065726229 -2.5002943e-07 -1.2353827e-06 6.5395765e-07 -1.6866326e-07 -0.0065726229 0 22229600 -0.0065726241 -0.0065726241 -2.4516015e-07 -1.2121172e-06 6.4163339e-07 -1.6499665e-07 -0.0065726241 0 22229700 -0.0065726252 -0.0065726252 -2.4045588e-07 -1.189436e-06 6.2959792e-07 -1.6152962e-07 -0.0065726252 0 22229800 -0.0065726264 -0.0065726264 -2.3590948e-07 -1.1673227e-06 6.1784446e-07 -1.5825018e-07 -0.0065726264 0 22229900 -0.0065726275 -0.0065726275 -2.3151416e-07 -1.1457618e-06 6.063664e-07 -1.5514709e-07 -0.0065726275 0 22230000 -0.0065726285 -0.0065726285 -2.2726347e-07 -1.1247378e-06 5.9515721e-07 -1.5220981e-07 -0.0065726285 0 22230100 -0.0065726296 -0.0065726296 -2.2315128e-07 -1.104236e-06 5.8421053e-07 -1.4942839e-07 -0.0065726296 0 22230200 -0.0065726306 -0.0065726306 -2.1917175e-07 -1.0842418e-06 5.7352009e-07 -1.4679352e-07 -0.0065726306 0 22230300 -0.0065726316 -0.0065726316 -2.1531935e-07 -1.0647414e-06 5.6307976e-07 -1.4429645e-07 -0.0065726316 0 22230400 -0.0065726326 -0.0065726326 -2.1158881e-07 -1.045721e-06 5.5288352e-07 -1.4192893e-07 -0.0065726326 0 22230500 -0.0065726336 -0.0065726336 -2.079751e-07 -1.0271676e-06 5.429255e-07 -1.3968323e-07 -0.0065726336 0 22230600 -0.0065726346 -0.0065726346 -2.0447347e-07 -1.0090682e-06 5.3319992e-07 -1.3755208e-07 -0.0065726346 0 22230700 -0.0065726355 -0.0065726355 -2.0107935e-07 -9.9141053e-07 5.2370114e-07 -1.3552866e-07 -0.0065726355 0 22230800 -0.0065726365 -0.0065726365 -1.9778842e-07 -9.7418239e-07 5.1442365e-07 -1.3360652e-07 -0.0065726365 0 22230900 -0.0065726374 -0.0065726374 -1.9459656e-07 -9.5737209e-07 5.0536205e-07 -1.3177965e-07 -0.0065726374 0 22231000 -0.0065726383 -0.0065726383 -1.9149984e-07 -9.4096821e-07 4.9651106e-07 -1.3004237e-07 -0.0065726383 0 22231100 -0.0065726392 -0.0065726392 -1.8849452e-07 -9.2495968e-07 4.8786548e-07 -1.2838937e-07 -0.0065726392 0 22231200 -0.0065726401 -0.0065726401 -1.8557704e-07 -9.0933578e-07 4.7942029e-07 -1.2681563e-07 -0.0065726401 0 22231300 -0.0065726409 -0.0065726409 -1.8274398e-07 -8.9408604e-07 4.7117056e-07 -1.2531644e-07 -0.0065726409 0 22231400 -0.0065726418 -0.0065726418 -1.799921e-07 -8.7920034e-07 4.6311143e-07 -1.2388739e-07 -0.0065726418 0 22231500 -0.0065726426 -0.0065726426 -1.7731831e-07 -8.6466882e-07 4.5523821e-07 -1.2252433e-07 -0.0065726426 0 22231600 -0.0065726435 -0.0065726435 -1.7471966e-07 -8.5048192e-07 4.475463e-07 -1.2122335e-07 -0.0065726435 0 22231700 -0.0065726443 -0.0065726443 -1.7219331e-07 -8.3663034e-07 4.4003118e-07 -1.1998076e-07 -0.0065726443 0 22231800 -0.0065726451 -0.0065726451 -1.6973656e-07 -8.2310505e-07 4.3268849e-07 -1.1879314e-07 -0.0065726451 0 22231900 -0.0065726459 -0.0065726459 -1.6734687e-07 -8.0989729e-07 4.2551392e-07 -1.1765724e-07 -0.0065726459 0 22232000 -0.0065726467 -0.0065726467 -1.6502174e-07 -7.9699852e-07 4.1850329e-07 -1.1657e-07 -0.0065726467 0 22232100 -0.0065726475 -0.0065726475 -1.6275885e-07 -7.8440048e-07 4.1165251e-07 -1.1552858e-07 -0.0065726475 0 22232200 -0.0065726483 -0.0065726483 -1.6055595e-07 -7.7209515e-07 4.049576e-07 -1.1453029e-07 -0.0065726483 0 22232300 -0.006572649 -0.006572649 -1.5841086e-07 -7.6007467e-07 3.9841467e-07 -1.1357259e-07 -0.006572649 0 22232400 -0.0065726498 -0.0065726498 -1.5632157e-07 -7.483315e-07 3.920199e-07 -1.1265311e-07 -0.0065726498 0 22232500 -0.0065726505 -0.0065726505 -1.5428608e-07 -7.3685823e-07 3.8576962e-07 -1.1176964e-07 -0.0065726505 0 22232600 -0.0065726513 -0.0065726513 -1.5230252e-07 -7.2564771e-07 3.7966019e-07 -1.1092003e-07 -0.0065726513 0 22232700 -0.006572652 -0.006572652 -1.5036907e-07 -7.1469297e-07 3.7368811e-07 -1.1010235e-07 -0.006572652 0 22232800 -0.0065726527 -0.0065726527 -1.4848402e-07 -7.0398725e-07 3.6784994e-07 -1.0931476e-07 -0.0065726527 0 22232900 -0.0065726534 -0.0065726534 -1.4664571e-07 -6.9352397e-07 3.6214232e-07 -1.0855548e-07 -0.0065726534 0 22233000 -0.0065726541 -0.0065726541 -1.4485256e-07 -6.8329676e-07 3.5656198e-07 -1.078229e-07 -0.0065726541 0 22233100 -0.0065726548 -0.0065726548 -1.4310306e-07 -6.7329941e-07 3.5110573e-07 -1.071155e-07 -0.0065726548 0 22233200 -0.0065726555 -0.0065726555 -1.4139572e-07 -6.6352586e-07 3.4577048e-07 -1.0643178e-07 -0.0065726555 0 22233300 -0.0065726562 -0.0065726562 -1.3972916e-07 -6.5397027e-07 3.4055321e-07 -1.0577043e-07 -0.0065726562 0 22233400 -0.0065726569 -0.0065726569 -1.3810206e-07 -6.4462694e-07 3.3545094e-07 -1.0513018e-07 -0.0065726569 0 22233500 -0.0065726576 -0.0065726576 -1.365131e-07 -6.3549033e-07 3.3046082e-07 -1.0450979e-07 -0.0065726576 0 22233600 -0.0065726582 -0.0065726582 -1.3496107e-07 -6.2655506e-07 3.2558003e-07 -1.0390818e-07 -0.0065726582 0 22233700 -0.0065726589 -0.0065726589 -1.3344477e-07 -6.1781588e-07 3.2080585e-07 -1.0332427e-07 -0.0065726589 0 22233800 -0.0065726595 -0.0065726595 -1.3196306e-07 -6.0926773e-07 3.1613561e-07 -1.0275706e-07 -0.0065726595 0 22233900 -0.0065726602 -0.0065726602 -1.3051485e-07 -6.0090565e-07 3.1156673e-07 -1.0220564e-07 -0.0065726602 0 22234000 -0.0065726608 -0.0065726608 -1.290991e-07 -5.9272484e-07 3.0709666e-07 -1.0166912e-07 -0.0065726608 0 22234100 -0.0065726614 -0.0065726614 -1.2771479e-07 -5.8472064e-07 3.0272295e-07 -1.0114667e-07 -0.0065726614 0 22234200 -0.0065726621 -0.0065726621 -1.2636094e-07 -5.768885e-07 2.9844321e-07 -1.0063752e-07 -0.0065726621 0 22234300 -0.0065726627 -0.0065726627 -1.2503662e-07 -5.69224e-07 2.9425509e-07 -1.0014095e-07 -0.0065726627 0 22234400 -0.0065726633 -0.0065726633 -1.2374094e-07 -5.6172285e-07 2.9015631e-07 -9.9656278e-08 -0.0065726633 0 22234500 -0.0065726639 -0.0065726639 -1.2247302e-07 -5.5438088e-07 2.8614467e-07 -9.9182849e-08 -0.0065726639 0 22234600 -0.0065726645 -0.0065726645 -1.2123205e-07 -5.4719406e-07 2.8221798e-07 -9.8720074e-08 -0.0065726645 0 22234700 -0.0065726651 -0.0065726651 -1.200172e-07 -5.401584e-07 2.7837416e-07 -9.8267369e-08 -0.0065726651 0 22234800 -0.0065726657 -0.0065726657 -1.1882772e-07 -5.3327009e-07 2.7461115e-07 -9.7824225e-08 -0.0065726657 0 22234900 -0.0065726663 -0.0065726663 -1.1766285e-07 -5.2652539e-07 2.7092696e-07 -9.7390119e-08 -0.0065726663 0 22235000 -0.0065726669 -0.0065726669 -1.1652189e-07 -5.1992069e-07 2.6731963e-07 -9.6964603e-08 -0.0065726669 0 22235100 -0.0065726675 -0.0065726675 -1.1540413e-07 -5.1345246e-07 2.6378729e-07 -9.654722e-08 -0.0065726675 0 22235200 -0.0065726681 -0.0065726681 -1.1430892e-07 -5.0711726e-07 2.6032807e-07 -9.6137568e-08 -0.0065726681 0 22235300 -0.0065726686 -0.0065726686 -1.1323561e-07 -5.0091176e-07 2.5694018e-07 -9.5735246e-08 -0.0065726686 0 22235400 -0.0065726692 -0.0065726692 -1.1218359e-07 -4.9483272e-07 2.5362187e-07 -9.5339903e-08 -0.0065726692 0 22235500 -0.0065726698 -0.0065726698 -1.1115225e-07 -4.8887698e-07 2.5037143e-07 -9.4951185e-08 -0.0065726698 0 22235600 -0.0065726703 -0.0065726703 -1.1014101e-07 -4.8304149e-07 2.4718723e-07 -9.4568772e-08 -0.0065726703 0 22235700 -0.0065726709 -0.0065726709 -1.0914933e-07 -4.7732323e-07 2.440676e-07 -9.4192355e-08 -0.0065726709 0 22235800 -0.0065726714 -0.0065726714 -1.0817666e-07 -4.7171933e-07 2.4101102e-07 -9.3821661e-08 -0.0065726714 0 22235900 -0.006572672 -0.006572672 -1.0722249e-07 -4.6622696e-07 2.3801591e-07 -9.3456416e-08 -0.006572672 0 22235946 -0.0065726722 -0.0065726722 -1.0678965e-07 -4.6373717e-07 2.3665839e-07 -9.3290174e-08 -0.0065726722 0 Loop time of 43.8862 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657254849927 -0.00657267224117 -0.00657267224662 Force two-norm initial, final = 2.82273e-05 2.33328e-06 Force max component initial, final = 2.01296e-05 5.13219e-07 Final line search alpha, max atom move = 1 5.13219e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0758 | 1.0758 | 1.0758 | 0.0 | 2.45 Output | 0.023608 | 0.023608 | 0.023608 | 0.0 | 0.05 Modify | 0.084105 | 0.084105 | 0.084105 | 0.0 | 0.19 Other | | 3.145 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22235946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22235946 -0.0065740092 -0.0065740092 -0.0017475084 0.0057791683 -0.0052178302 -0.0058038633 -0.0065740092 0 22236000 -0.0065740155 -0.0065740155 -1.0072072e-06 0.00026222342 -0.0001979956 -6.7249441e-05 -0.0065740155 0 22236100 -0.0065740178 -0.0065740178 -3.9276732e-07 -3.08141e-07 -3.3789782e-07 -5.3226314e-07 -0.0065740178 0 22236200 -0.0065740201 -0.0065740201 -3.8157111e-07 -9.4996713e-07 2.8924115e-07 -4.8398736e-07 -0.0065740201 0 22236300 -0.0065740222 -0.0065740222 -3.704788e-07 -9.3054386e-07 2.856578e-07 -4.6655032e-07 -0.0065740222 0 22236400 -0.0065740243 -0.0065740243 -3.5988916e-07 -9.0990378e-07 2.8032744e-07 -4.5009115e-07 -0.0065740243 0 22236500 -0.0065740264 -0.0065740264 -3.4977669e-07 -8.8984846e-07 2.7506472e-07 -4.3454633e-07 -0.0065740264 0 22236600 -0.0065740283 -0.0065740283 -3.4011618e-07 -8.7036381e-07 2.6987683e-07 -4.1986155e-07 -0.0065740283 0 22236700 -0.0065740303 -0.0065740303 -3.3088387e-07 -8.5143137e-07 2.6476552e-07 -4.0598577e-07 -0.0065740303 0 22236800 -0.0065740321 -0.0065740321 -3.2205736e-07 -8.3303333e-07 2.5973227e-07 -3.9287102e-07 -0.0065740321 0 22236900 -0.0065740339 -0.0065740339 -3.1361552e-07 -8.1515254e-07 2.5477827e-07 -3.8047228e-07 -0.0065740339 0 22237000 -0.0065740357 -0.0065740357 -3.0553841e-07 -7.9777248e-07 2.4990449e-07 -3.6874722e-07 -0.0065740357 0 22237100 -0.0065740374 -0.0065740374 -2.9780722e-07 -7.8087721e-07 2.4511166e-07 -3.5765611e-07 -0.0065740374 0 22237200 -0.0065740391 -0.0065740391 -2.904042e-07 -7.6445138e-07 2.4040034e-07 -3.4716155e-07 -0.0065740391 0 22237300 -0.0065740407 -0.0065740407 -2.833126e-07 -7.4848017e-07 2.3577087e-07 -3.3722851e-07 -0.0065740407 0 22237400 -0.0065740423 -0.0065740423 -2.765166e-07 -7.329493e-07 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-0.0065740895 -0.0065740895 -1.3088944e-07 -3.3023834e-07 9.9461676e-08 -1.6189166e-07 -0.0065740895 0 22242000 -0.0065740903 -0.0065740903 -1.294324e-07 -3.2545056e-07 9.7773495e-08 -1.6062013e-07 -0.0065740903 0 22242100 -0.006574091 -0.006574091 -1.2801183e-07 -3.2077283e-07 9.6122958e-08 -1.593856e-07 -0.006574091 0 22242200 -0.0065740917 -0.0065740917 -1.2662641e-07 -3.1620216e-07 9.4509169e-08 -1.5818625e-07 -0.0065740917 0 22242300 -0.0065740925 -0.0065740925 -1.2527492e-07 -3.1173565e-07 9.2931268e-08 -1.5702038e-07 -0.0065740925 0 22242400 -0.0065740932 -0.0065740932 -1.2395613e-07 -3.0737048e-07 9.1388439e-08 -1.5588635e-07 -0.0065740932 0 22242500 -0.0065740939 -0.0065740939 -1.2266893e-07 -3.0310393e-07 8.9879814e-08 -1.5478266e-07 -0.0065740939 0 22242600 -0.0065740946 -0.0065740946 -1.2141218e-07 -2.9893334e-07 8.8404618e-08 -1.5370784e-07 -0.0065740946 0 22242700 -0.0065740954 -0.0065740954 -1.2018488e-07 -2.9485613e-07 8.6962038e-08 -1.5266054e-07 -0.0065740954 0 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-1.3138528e-07 -0.0065741125 0 22245500 -0.0065741131 -0.0065741131 -9.4620071e-08 -2.1018427e-07 5.7095852e-08 -1.3077179e-07 -0.0065741131 0 22245600 -0.0065741137 -0.0065741137 -9.3938358e-08 -2.0797221e-07 5.6323902e-08 -1.3016677e-07 -0.0065741137 0 22245700 -0.0065741142 -0.0065741142 -9.3268374e-08 -2.0580285e-07 5.5567657e-08 -1.2956993e-07 -0.0065741142 0 22245800 -0.0065741148 -0.0065741148 -9.2609819e-08 -2.0367518e-07 5.4826737e-08 -1.2898102e-07 -0.0065741148 0 22245900 -0.0065741154 -0.0065741154 -9.196239e-08 -2.0158816e-07 5.4100765e-08 -1.2839978e-07 -0.0065741154 0 22245946 -0.0065741156 -0.0065741156 -9.1668222e-08 -2.0064149e-07 5.3771745e-08 -1.2813492e-07 -0.0065741156 0 Loop time of 43.6451 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657400915572 -0.00657411562228 -0.00657411562788 Force two-norm initial, final = 2.60855e-05 2.36622e-06 Force max component initial, final = 1.53127e-05 4.94112e-07 Final line search alpha, max atom move = 1 4.94112e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.17 | 39.17 | 39.17 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2008 | 1.2008 | 1.2008 | 0.0 | 2.75 Output | 0.0031729 | 0.0031729 | 0.0031729 | 0.0 | 0.01 Modify | 0.14488 | 0.14488 | 0.14488 | 0.0 | 0.33 Other | | 3.126 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22245946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22245946 -0.0065748577 -0.0065748577 -0.00097817518 0.0054929501 -0.0058326035 -0.0025948721 -0.0065748577 0 22246000 -0.0065748624 -0.0065748624 -5.1080639e-07 0.00025087541 -0.00022355677 -2.8851056e-05 -0.0065748624 0 22246100 -0.0065748635 -0.0065748635 -1.7084166e-07 7.3025454e-07 -9.9145824e-07 -2.5132129e-07 -0.0065748635 0 22246200 -0.0065748645 -0.0065748645 -1.678064e-07 5.9623688e-08 -3.3665672e-07 -2.2638616e-07 -0.0065748645 0 22246300 -0.0065748655 -0.0065748655 -1.6460133e-07 5.6533703e-08 -3.2823034e-07 -2.2210736e-07 -0.0065748655 0 22246400 -0.0065748665 -0.0065748665 -1.6152414e-07 5.5306483e-08 -3.2180446e-07 -2.1807443e-07 -0.0065748665 0 22246500 -0.0065748674 -0.0065748674 -1.5856913e-07 5.4103212e-08 -3.1556391e-07 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-0.0065749233 0 22255500 -0.0065749237 -0.0065749237 -6.9673734e-08 6.1553683e-09 -9.7815765e-08 -1.1736081e-07 -0.0065749237 0 22255600 -0.0065749242 -0.0065749242 -6.9333759e-08 5.9961064e-09 -9.7036351e-08 -1.1696103e-07 -0.0065749242 0 22255700 -0.0065749246 -0.0065749246 -6.8998212e-08 5.8402694e-09 -9.6270363e-08 -1.1656454e-07 -0.0065749246 0 22255800 -0.0065749251 -0.0065749251 -6.8666985e-08 5.6877867e-09 -9.5517465e-08 -1.1617128e-07 -0.0065749251 0 22255900 -0.0065749256 -0.0065749256 -6.8339984e-08 5.5385711e-09 -9.4777363e-08 -1.1578116e-07 -0.0065749256 0 22255946 -0.0065749258 -0.0065749258 -6.8190969e-08 5.470996e-09 -9.4441141e-08 -1.1560276e-07 -0.0065749258 0 Loop time of 44.0239 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657485767298 -0.00657492577304 -0.00657492577761 Force two-norm initial, final = 2.24546e-05 2.13865e-06 Force max component initial, final = 1.53867e-05 3.96131e-07 Final line search alpha, max atom move = 1 3.96131e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.737 | 39.737 | 39.737 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86858 | 0.86858 | 0.86858 | 0.0 | 1.97 Output | 0.023524 | 0.023524 | 0.023524 | 0.0 | 0.05 Modify | 0.030829 | 0.030829 | 0.030829 | 0.0 | 0.07 Other | | 3.364 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22255946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22255946 -0.0065744529 -0.0065744529 0.00061968569 0.0051166454 -0.0055441951 0.0022866068 -0.0065744529 0 22256000 -0.0065744569 -0.0065744569 2.2565e-07 0.00020839696 -0.00023169109 2.3971082e-05 -0.0065744569 0 22256100 -0.0065744574 -0.0065744574 -4.4416163e-08 3.8784558e-07 -3.4174001e-07 -1.7935406e-07 -0.0065744574 0 22256200 -0.0065744578 -0.0065744578 -4.4201372e-08 -2.0767071e-07 2.4804625e-07 -1.7297965e-07 -0.0065744578 0 22256300 -0.0065744583 -0.0065744583 -4.3867907e-08 -2.0141982e-07 2.3908202e-07 -1.6926592e-07 -0.0065744583 0 22256400 -0.0065744587 -0.0065744587 -4.3566529e-08 -1.9375894e-07 2.2882185e-07 -1.657625e-07 -0.0065744587 0 22256500 -0.0065744592 -0.0065744592 -4.3295012e-08 -1.8634515e-07 2.1887924e-07 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22265500 -0.006574489 -0.006574489 -3.9864853e-08 2.5086278e-08 -6.761697e-08 -7.7063867e-08 -0.006574489 0 22265600 -0.0065744893 -0.0065744893 -3.9810836e-08 2.5460352e-08 -6.8083242e-08 -7.6809618e-08 -0.0065744893 0 22265700 -0.0065744896 -0.0065744896 -3.9756306e-08 2.5821441e-08 -6.8531379e-08 -7.6558979e-08 -0.0065744896 0 22265800 -0.0065744899 -0.0065744899 -3.9701251e-08 2.6169979e-08 -6.8961898e-08 -7.6311835e-08 -0.0065744899 0 22265900 -0.0065744902 -0.0065744902 -3.964573e-08 2.650628e-08 -6.9375361e-08 -7.606811e-08 -0.0065744902 0 22265946 -0.0065744903 -0.0065744903 -3.9620031e-08 2.6656985e-08 -6.955996e-08 -7.5957117e-08 -0.0065744903 0 Loop time of 44.1269 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657445294456 -0.0065744902857 -0.0065744902885 Force two-norm initial, final = 2.0913e-05 1.67419e-06 Force max component initial, final = 1.46249e-05 2.91507e-07 Final line search alpha, max atom move = 1 2.91507e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0443 | 1.0443 | 1.0443 | 0.0 | 2.37 Output | 0.037044 | 0.037044 | 0.037044 | 0.0 | 0.08 Modify | 0.030898 | 0.030898 | 0.030898 | 0.0 | 0.07 Other | | 3.394 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22265946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22265946 -0.0065723928 -0.0065723928 0.0027511069 0.0047019544 -0.0048504293 0.0084017957 -0.0065723928 0 22266000 -0.0065723998 -0.0065723998 1.0360431e-06 0.00014731547 -0.00023192555 8.7718219e-05 -0.0065723998 0 22266100 -0.0065724023 -0.0065724023 -1.0706212e-07 -1.5336015e-06 2.3546707e-06 -1.1422556e-06 -0.0065724023 0 22266200 -0.0065724047 -0.0065724047 -9.6844445e-08 -1.9714696e-06 2.7963685e-06 -1.1154322e-06 -0.0065724047 0 22266300 -0.006572407 -0.006572407 -8.7364887e-08 -1.9122376e-06 2.7169871e-06 -1.0668441e-06 -0.006572407 0 22266400 -0.0065724091 -0.0065724091 -7.8622616e-08 -1.853743e-06 2.6387638e-06 -1.0208887e-06 -0.0065724091 0 22266500 -0.0065724111 -0.0065724111 -7.0565238e-08 -1.7973e-06 2.5629768e-06 -9.7737249e-07 -0.0065724111 0 22266600 -0.0065724131 -0.0065724131 -6.314396e-08 -1.7428301e-06 2.4895494e-06 -9.3615112e-07 -0.0065724131 0 22266700 -0.0065724149 -0.0065724149 -5.6313362e-08 -1.6902548e-06 2.4184041e-06 -8.9708942e-07 -0.0065724149 0 22266800 -0.0065724166 -0.0065724166 -5.0031177e-08 -1.6394989e-06 2.3494661e-06 -8.6006072e-07 -0.0065724166 0 22266900 -0.0065724183 -0.0065724183 -4.4258088e-08 -1.5904908e-06 2.2826629e-06 -8.2494636e-07 -0.0065724183 0 22267000 -0.0065724199 -0.0065724199 -3.8957508e-08 -1.5431621e-06 2.2179247e-06 -7.9163507e-07 -0.0065724199 0 22267100 -0.0065724214 -0.0065724214 -3.4095392e-08 -1.4974474e-06 2.1551838e-06 -7.6002254e-07 -0.0065724214 0 22267200 -0.0065724228 -0.0065724228 -2.9640062e-08 -1.4532843e-06 2.0943751e-06 -7.3001097e-07 -0.0065724228 0 22267300 -0.0065724242 -0.0065724242 -2.5562044e-08 -1.4106129e-06 2.0354354e-06 -7.0150859e-07 -0.0065724242 0 22267400 -0.0065724255 -0.0065724255 -2.1833939e-08 -1.3693762e-06 1.9783037e-06 -6.7442937e-07 -0.0065724255 0 22267500 -0.0065724267 -0.0065724267 -1.8430235e-08 -1.3295195e-06 1.9229213e-06 -6.4869253e-07 -0.0065724267 0 22267600 -0.0065724279 -0.0065724279 -1.5327201e-08 -1.2909905e-06 1.8692312e-06 -6.2422228e-07 -0.0065724279 0 22267700 -0.006572429 -0.006572429 -1.2502777e-08 -1.2537393e-06 1.8171784e-06 -6.0094746e-07 -0.006572429 0 22267800 -0.0065724301 -0.0065724301 -9.9364328e-09 -1.2177179e-06 1.7667098e-06 -5.7880127e-07 -0.0065724301 0 22267900 -0.0065724311 -0.0065724311 -7.6090822e-09 -1.1828804e-06 1.7177741e-06 -5.5772095e-07 -0.0065724311 0 22268000 -0.0065724321 -0.0065724321 -5.5029546e-09 -1.1491828e-06 1.6703215e-06 -5.3764755e-07 -0.0065724321 0 22268100 -0.0065724331 -0.0065724331 -3.6015604e-09 -1.1165832e-06 1.6243043e-06 -5.1852571e-07 -0.0065724331 0 22268200 -0.006572434 -0.006572434 -1.8895413e-09 -1.0850412e-06 1.5796759e-06 -5.0030336e-07 -0.006572434 0 22268300 -0.0065724348 -0.0065724348 -3.5261138e-10 -1.054518e-06 1.5363917e-06 -4.8293156e-07 -0.0065724348 0 22268400 -0.0065724357 -0.0065724357 1.0224805e-09 -1.0249766e-06 1.4944084e-06 -4.6636432e-07 -0.0065724357 0 22268500 -0.0065724365 -0.0065724365 2.248076e-09 -9.9638146e-07 1.453684e-06 -4.5055836e-07 -0.0065724365 0 22268600 -0.0065724372 -0.0065724372 3.3356516e-09 -9.6869842e-07 1.4141783e-06 -4.3547295e-07 -0.0065724372 0 22268700 -0.006572438 -0.006572438 4.2958437e-09 -9.4189477e-07 1.3758521e-06 -4.210698e-07 -0.006572438 0 22268800 -0.0065724387 -0.0065724387 5.1385618e-09 -9.1593908e-07 1.3386676e-06 -4.0731287e-07 -0.0065724387 0 22268900 -0.0065724394 -0.0065724394 5.8730017e-09 -8.908012e-07 1.3025884e-06 -3.9416818e-07 -0.0065724394 0 22269000 -0.00657244 -0.00657244 6.5077099e-09 -8.6645217e-07 1.2675791e-06 -3.8160377e-07 -0.00657244 0 22269100 -0.0065724407 -0.0065724407 7.0506194e-09 -8.4286417e-07 1.2336056e-06 -3.6958953e-07 -0.0065724407 0 22269200 -0.0065724413 -0.0065724413 7.5091097e-09 -8.2001047e-07 1.2006349e-06 -3.5809709e-07 -0.0065724413 0 22269300 -0.0065724419 -0.0065724419 7.8900166e-09 -7.9786543e-07 1.1686352e-06 -3.4709969e-07 -0.0065724419 0 22269400 -0.0065724425 -0.0065724425 8.1996867e-09 -7.7640437e-07 1.1375756e-06 -3.3657215e-07 -0.0065724425 0 22269500 -0.006572443 -0.006572443 8.4440222e-09 -7.5560358e-07 1.1074263e-06 -3.2649068e-07 -0.006572443 0 22269600 -0.0065724435 -0.0065724435 8.6284999e-09 -7.3544026e-07 1.0781586e-06 -3.1683283e-07 -0.0065724435 0 22269700 -0.0065724441 -0.0065724441 8.7581938e-09 -7.1589249e-07 1.0497445e-06 -3.0757746e-07 -0.0065724441 0 22269800 -0.0065724446 -0.0065724446 8.8377977e-09 -6.969392e-07 1.0221572e-06 -2.9870462e-07 -0.0065724446 0 22269900 -0.0065724451 -0.0065724451 8.8716823e-09 -6.7856011e-07 9.9537059e-07 -2.9019543e-07 -0.0065724451 0 22270000 -0.0065724455 -0.0065724455 8.8639035e-09 -6.6073569e-07 9.6935949e-07 -2.8203208e-07 -0.0065724455 0 22270100 -0.006572446 -0.006572446 8.8182023e-09 -6.4344718e-07 9.4409956e-07 -2.7419777e-07 -0.006572446 0 22270200 -0.0065724464 -0.0065724464 8.7380495e-09 -6.2667651e-07 9.1956725e-07 -2.6667659e-07 -0.0065724464 0 22270300 -0.0065724469 -0.0065724469 8.6266617e-09 -6.1040629e-07 8.9573981e-07 -2.5945353e-07 -0.0065724469 0 22270400 -0.0065724473 -0.0065724473 8.4870229e-09 -5.9461974e-07 8.7259521e-07 -2.525144e-07 -0.0065724473 0 22270500 -0.0065724477 -0.0065724477 8.3218865e-09 -5.7930077e-07 8.5011215e-07 -2.4584572e-07 -0.0065724477 0 22270600 -0.0065724481 -0.0065724481 8.1337932e-09 -5.6443382e-07 8.2827004e-07 -2.3943484e-07 -0.0065724481 0 22270700 -0.0065724485 -0.0065724485 7.9251161e-09 -5.5000394e-07 8.0704897e-07 -2.3326968e-07 -0.0065724485 0 22270800 -0.0065724489 -0.0065724489 7.6980185e-09 -5.3599671e-07 7.8642966e-07 -2.2733889e-07 -0.0065724489 0 22270900 -0.0065724492 -0.0065724492 7.4545191e-09 -5.2239823e-07 7.6639347e-07 -2.2163168e-07 -0.0065724492 0 22271000 -0.0065724496 -0.0065724496 7.1964764e-09 -5.0919512e-07 7.4692239e-07 -2.1613784e-07 -0.0065724496 0 22271100 -0.0065724499 -0.0065724499 6.9256014e-09 -4.9637448e-07 7.2799896e-07 -2.1084768e-07 -0.0065724499 0 22271200 -0.0065724503 -0.0065724503 6.6434776e-09 -4.8392386e-07 7.0960635e-07 -2.0575205e-07 -0.0065724503 0 22271300 -0.0065724506 -0.0065724506 6.3515524e-09 -4.7183127e-07 6.9172818e-07 -2.0084225e-07 -0.0065724506 0 22271400 -0.0065724509 -0.0065724509 6.0511829e-09 -4.6008514e-07 6.743487e-07 -1.9611002e-07 -0.0065724509 0 22271500 -0.0065724513 -0.0065724513 5.7435934e-09 -4.4867431e-07 6.5745264e-07 -1.9154755e-07 -0.0065724513 0 22271600 -0.0065724516 -0.0065724516 5.4299216e-09 -4.3758803e-07 6.410252e-07 -1.871474e-07 -0.0065724516 0 22271700 -0.0065724519 -0.0065724519 5.1112126e-09 -4.2681592e-07 6.2505209e-07 -1.8290253e-07 -0.0065724519 0 22271800 -0.0065724522 -0.0065724522 4.7884203e-09 -4.1634795e-07 6.0951946e-07 -1.7880625e-07 -0.0065724522 0 22271900 -0.0065724525 -0.0065724525 4.4624285e-09 -4.0617447e-07 5.9441393e-07 -1.7485217e-07 -0.0065724525 0 22272000 -0.0065724528 -0.0065724528 4.1340287e-09 -3.9628614e-07 5.7972253e-07 -1.710343e-07 -0.0065724528 0 22272100 -0.0065724531 -0.0065724531 3.8039689e-09 -3.8667397e-07 5.6543273e-07 -1.6734686e-07 -0.0065724531 0 22272200 -0.0065724533 -0.0065724533 3.4729119e-09 -3.7732926e-07 5.5153239e-07 -1.6378439e-07 -0.0065724533 0 22272300 -0.0065724536 -0.0065724536 3.1414826e-09 -3.6824362e-07 5.3800976e-07 -1.603417e-07 -0.0065724536 0 22272400 -0.0065724539 -0.0065724539 2.8102266e-09 -3.5940895e-07 5.2485348e-07 -1.5701385e-07 -0.0065724539 0 22272500 -0.0065724541 -0.0065724541 2.4796643e-09 -3.5081743e-07 5.1205254e-07 -1.5379612e-07 -0.0065724541 0 22272600 -0.0065724544 -0.0065724544 2.1502403e-09 -3.4246149e-07 4.9959627e-07 -1.5068406e-07 -0.0065724544 0 22272700 -0.0065724547 -0.0065724547 1.8223844e-09 -3.3433385e-07 4.8747438e-07 -1.4767338e-07 -0.0065724547 0 22272800 -0.0065724549 -0.0065724549 1.4964731e-09 -3.2642745e-07 4.7567688e-07 -1.4476002e-07 -0.0065724549 0 22272900 -0.0065724552 -0.0065724552 1.1728485e-09 -3.1873546e-07 4.6419411e-07 -1.419401e-07 -0.0065724552 0 22273000 -0.0065724554 -0.0065724554 8.5181815e-10 -3.1125132e-07 4.530167e-07 -1.3920993e-07 -0.0065724554 0 22273100 -0.0065724557 -0.0065724557 5.3364454e-10 -3.0396867e-07 4.421356e-07 -1.36566e-07 -0.0065724557 0 22273200 -0.0065724559 -0.0065724559 2.1858347e-10 -2.9688136e-07 4.3154205e-07 -1.3400493e-07 -0.0065724559 0 22273300 -0.0065724561 -0.0065724561 -9.3144024e-11 -2.8998344e-07 4.2122753e-07 -1.3152353e-07 -0.0065724561 0 22273400 -0.0065724564 -0.0065724564 -4.0136614e-10 -2.8326918e-07 4.1118383e-07 -1.2911875e-07 -0.0065724564 0 22273500 -0.0065724566 -0.0065724566 -7.0589674e-10 -2.7673302e-07 4.0140298e-07 -1.2678765e-07 -0.0065724566 0 22273600 -0.0065724568 -0.0065724568 -1.006577e-09 -2.7036957e-07 3.9187728e-07 -1.2452744e-07 -0.0065724568 0 22273700 -0.006572457 -0.006572457 -1.3032963e-09 -2.6417368e-07 3.8259926e-07 -1.2233547e-07 -0.006572457 0 22273800 -0.0065724573 -0.0065724573 -1.5959406e-09 -2.5814031e-07 3.7356165e-07 -1.2020917e-07 -0.0065724573 0 22273900 -0.0065724575 -0.0065724575 -1.8844093e-09 -2.5226459e-07 3.6475749e-07 -1.1814612e-07 -0.0065724575 0 22274000 -0.0065724577 -0.0065724577 -2.1686326e-09 -2.4654186e-07 3.5617994e-07 -1.1614398e-07 -0.0065724577 0 22274100 -0.0065724579 -0.0065724579 -2.4485394e-09 -2.4096755e-07 3.4782247e-07 -1.1420054e-07 -0.0065724579 0 22274200 -0.0065724581 -0.0065724581 -2.7240769e-09 -2.3553727e-07 3.3967869e-07 -1.1231364e-07 -0.0065724581 0 22274300 -0.0065724583 -0.0065724583 -2.9952052e-09 -2.3024678e-07 3.3174243e-07 -1.1048127e-07 -0.0065724583 0 22274400 -0.0065724585 -0.0065724585 -3.2619026e-09 -2.2509195e-07 3.2400771e-07 -1.0870147e-07 -0.0065724585 0 22274500 -0.0065724587 -0.0065724587 -3.5241364e-09 -2.2006881e-07 3.1646874e-07 -1.0697234e-07 -0.0065724587 0 22274600 -0.0065724589 -0.0065724589 -3.7819056e-09 -2.151735e-07 3.091199e-07 -1.0529211e-07 -0.0065724589 0 22274700 -0.0065724591 -0.0065724591 -4.0352045e-09 -2.104023e-07 3.0195576e-07 -1.0365907e-07 -0.0065724591 0 22274800 -0.0065724593 -0.0065724593 -4.2840334e-09 -2.0575158e-07 2.9497104e-07 -1.0207156e-07 -0.0065724593 0 22274900 -0.0065724595 -0.0065724595 -4.5284152e-09 -2.0121789e-07 2.8816065e-07 -1.0052801e-07 -0.0065724595 0 22275000 -0.0065724597 -0.0065724597 -4.7683687e-09 -1.9679781e-07 2.815196e-07 -9.90269e-08 -0.0065724597 0 22275100 -0.0065724599 -0.0065724599 -5.0039064e-09 -1.9248808e-07 2.7504313e-07 -9.7566776e-08 -0.0065724599 0 22275200 -0.0065724601 -0.0065724601 -5.2350586e-09 -1.8828551e-07 2.6872658e-07 -9.6146248e-08 -0.0065724601 0 22275300 -0.0065724603 -0.0065724603 -5.4618563e-09 -1.8418705e-07 2.6256545e-07 -9.4763968e-08 -0.0065724603 0 22275400 -0.0065724605 -0.0065724605 -5.6843453e-09 -1.8018972e-07 2.5655535e-07 -9.3418674e-08 -0.0065724605 0 22275500 -0.0065724607 -0.0065724607 -5.9025633e-09 -1.7629064e-07 2.5069206e-07 -9.2109111e-08 -0.0065724607 0 22275600 -0.0065724609 -0.0065724609 -6.1165566e-09 -1.7248702e-07 2.4497147e-07 -9.0834117e-08 -0.0065724609 0 22275700 -0.006572461 -0.006572461 -6.326362e-09 -1.6877615e-07 2.3938959e-07 -8.9592525e-08 -0.006572461 0 22275800 -0.0065724612 -0.0065724612 -6.5320277e-09 -1.6515542e-07 2.3394259e-07 -8.8383248e-08 -0.0065724612 0 22275900 -0.0065724614 -0.0065724614 -6.7336288e-09 -1.616223e-07 2.2862668e-07 -8.7205261e-08 -0.0065724614 0 22275946 -0.0065724615 -0.0065724615 -6.8250092e-09 -1.6002581e-07 2.2622438e-07 -8.6673603e-08 -0.0065724615 0 Loop time of 43.992 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657239280724 -0.00657246147552 -0.00657246147731 Force two-norm initial, final = 2.89122e-05 1.33733e-06 Force max component initial, final = 2.21636e-05 2.20627e-07 Final line search alpha, max atom move = 1 2.20627e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.624 | 39.624 | 39.624 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.056 | 1.056 | 1.056 | 0.0 | 2.40 Output | 0.019609 | 0.019609 | 0.019609 | 0.0 | 0.04 Modify | 0.026738 | 0.026738 | 0.026738 | 0.0 | 0.06 Other | | 3.266 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22275946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22275946 -0.0065688037 -0.0065688037 0.0047749521 0.0036350668 -0.0041001674 0.014789957 -0.0065688037 0 22276000 -0.0065688189 -0.0065688189 1.7765074e-06 6.692791e-05 -0.00021710376 0.00015550537 -0.0065688189 0 22276100 -0.0065688271 -0.0065688271 -2.9084041e-07 -4.0342187e-06 7.0199223e-06 -3.8582248e-06 -0.0065688271 0 22276200 -0.0065688348 -0.0065688348 -2.5727788e-07 -4.2437595e-06 7.2116686e-06 -3.7397428e-06 -0.0065688348 0 22276300 -0.006568842 -0.006568842 -2.2636211e-07 -4.1079181e-06 7.0012994e-06 -3.5724677e-06 -0.006568842 0 22276400 -0.0065688489 -0.0065688489 -1.9793718e-07 -3.9764321e-06 6.7970282e-06 -3.4144077e-06 -0.0065688489 0 22276500 -0.0065688555 -0.0065688555 -1.7181763e-07 -3.8500737e-06 6.5995965e-06 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-2.6182752e-07 -0.0065689981 0 22285600 -0.0065689985 -0.0065689985 3.4529657e-08 -4.349268e-07 7.9585814e-07 -2.5734238e-07 -0.0065689985 0 22285700 -0.0065689988 -0.0065689988 3.3916923e-08 -4.2746497e-07 7.8218578e-07 -2.5297004e-07 -0.0065689988 0 22285800 -0.0065689991 -0.0065689991 3.3315815e-08 -4.2017956e-07 7.6883389e-07 -2.4870688e-07 -0.0065689991 0 22285900 -0.0065689995 -0.0065689995 3.2726158e-08 -4.130655e-07 7.5579341e-07 -2.4454944e-07 -0.0065689995 0 22285946 -0.0065689996 -0.0065689996 3.2458712e-08 -4.0984922e-07 7.4989694e-07 -2.4267158e-07 -0.0065689996 0 Loop time of 43.9413 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656880366755 -0.00656899961674 -0.00656899961995 Force two-norm initial, final = 4.26595e-05 1.79337e-06 Force max component initial, final = 3.90216e-05 3.94698e-07 Final line search alpha, max atom move = 1 3.94698e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91219 | 0.91219 | 0.91219 | 0.0 | 2.08 Output | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.05 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.34 Other | | 3.111 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22285946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22285946 -0.0065640081 -0.0065640081 0.0065310235 0.0022872642 -0.0032072601 0.020513066 -0.0065640081 0 22286000 -0.0065640353 -0.0065640353 2.6077298e-06 -1.6048945e-05 -0.00018967157 0.00021354371 -0.0065640353 0 22286100 -0.0065640516 -0.0065640516 -3.8871567e-07 -5.4030095e-06 1.2516909e-05 -8.2800464e-06 -0.0065640516 0 22286200 -0.006564067 -0.006564067 -3.2828609e-07 -5.3953614e-06 1.2402301e-05 -7.9917976e-06 -0.006564067 0 22286300 -0.0065640816 -0.0065640816 -2.7301446e-07 -5.2089244e-06 1.2024002e-05 -7.6341212e-06 -0.0065640816 0 22286400 -0.0065640953 -0.0065640953 -2.2262136e-07 -5.0300707e-06 1.1658785e-05 -7.2965786e-06 -0.0065640953 0 22286500 -0.0065641084 -0.0065641084 -1.7671906e-07 -4.8589755e-06 1.130671e-05 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-6.2208265e-07 -0.0065644047 0 22295600 -0.0065644055 -0.0065644055 8.3201688e-08 -5.5760827e-07 1.4194359e-06 -6.122226e-07 -0.0065644055 0 22295700 -0.0065644063 -0.0065644063 8.1928122e-08 -5.4885654e-07 1.3972413e-06 -6.0260042e-07 -0.0065644063 0 22295800 -0.0065644071 -0.0065644071 8.0681992e-08 -5.4031058e-07 1.3755652e-06 -5.9320863e-07 -0.0065644071 0 22295900 -0.0065644079 -0.0065644079 7.9462736e-08 -5.3196432e-07 1.3543925e-06 -5.8403997e-07 -0.0065644079 0 22295946 -0.0065644083 -0.0065644083 7.8910732e-08 -5.2819049e-07 1.3448181e-06 -5.7989541e-07 -0.0065644083 0 Loop time of 43.8556 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065640081008 -0.00656440826125 -0.00656440826896 Force two-norm initial, final = 5.6707e-05 2.77709e-06 Force max component initial, final = 5.41367e-05 7.07472e-07 Final line search alpha, max atom move = 1 7.07472e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.615 | 39.615 | 39.615 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1416 | 1.1416 | 1.1416 | 0.0 | 2.60 Output | 0.0031486 | 0.0031486 | 0.0031486 | 0.0 | 0.01 Modify | 0.03076 | 0.03076 | 0.03076 | 0.0 | 0.07 Other | | 3.065 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22295946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22295946 -0.0065586439 -0.0065586439 0.0075801661 0.0007008094 -0.002612523 0.024652212 -0.0065586439 0 22296000 -0.0065586828 -0.0065586828 3.5095609e-06 -8.4909116e-05 -0.00015899821 0.00025443601 -0.0065586828 0 22296100 -0.0065587069 -0.0065587069 -2.060035e-07 -4.5011096e-06 1.7196058e-05 -1.3312959e-05 -0.0065587069 0 22296200 -0.0065587296 -0.0065587296 -1.3062009e-07 -4.3708257e-06 1.6800547e-05 -1.2821581e-05 -0.0065587296 0 22296300 -0.0065587511 -0.0065587511 -6.240671e-08 -4.2047165e-06 1.6268305e-05 -1.2250809e-05 -0.0065587511 0 22296400 -0.0065587715 -0.0065587715 -1.0356434e-09 -4.0465935e-06 1.5756164e-05 -1.1712677e-05 -0.0065587715 0 22296500 -0.0065587907 -0.0065587907 5.4076421e-08 -3.8962084e-06 1.5263513e-05 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-0.0065592544 1.3526114e-07 -4.383731e-07 1.9400094e-06 -1.0958529e-06 -0.0065592544 0 22305700 -0.0065592559 -0.0065592559 1.3311254e-07 -4.3192972e-07 1.9113448e-06 -1.0800774e-06 -0.0065592559 0 22305800 -0.0065592574 -0.0065592574 1.3101483e-07 -4.2563675e-07 1.8833493e-06 -1.064668e-06 -0.0065592574 0 22305900 -0.0065592589 -0.0065592589 1.2896676e-07 -4.1948968e-07 1.8560033e-06 -1.0496133e-06 -0.0065592589 0 22305946 -0.0065592595 -0.0065592595 1.2804097e-07 -4.167098e-07 1.8436369e-06 -1.0428042e-06 -0.0065592595 0 Loop time of 43.9794 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655864386079 -0.00655925953272 -0.00655925954713 Force two-norm initial, final = 6.7448e-05 3.79572e-06 Force max component initial, final = 6.50859e-05 9.70292e-07 Final line search alpha, max atom move = 1 9.70292e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.653 | 39.653 | 39.653 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0814 | 1.0814 | 1.0814 | 0.0 | 2.46 Output | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.09 Modify | 0.030977 | 0.030977 | 0.030977 | 0.0 | 0.07 Other | | 3.175 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22305946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22305946 -0.0065529804 -0.0065529804 0.0083748907 -0.00035690572 -0.0015964985 0.027078076 -0.0065529804 0 22306000 -0.0065530271 -0.0065530271 4.575699e-06 -0.00013404544 -0.00012373682 0.00027150935 -0.0065530271 0 22306100 -0.0065530566 -0.0065530566 2.5687972e-07 -1.6607023e-06 2.0107617e-05 -1.7676275e-05 -0.0065530566 0 22306200 -0.0065530844 -0.0065530844 3.2905861e-07 -1.5077115e-06 1.9500177e-05 -1.7005289e-05 -0.0065530844 0 22306300 -0.0065531107 -0.0065531107 3.9325478e-07 -1.4310199e-06 1.8866858e-05 -1.6256074e-05 -0.0065531107 0 22306400 -0.0065531356 -0.0065531356 4.4976797e-07 -1.3593624e-06 1.8258706e-05 -1.555004e-05 -0.0065531356 0 22306500 -0.0065531592 -0.0065531592 4.9930137e-07 -1.292314e-06 1.767457e-05 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-1.6230023e-06 -0.0065537605 0 22315600 -0.0065537628 -0.0065537628 1.8504162e-07 -1.2120627e-07 2.2774969e-06 -1.6011658e-06 -0.0065537628 0 22315700 -0.0065537651 -0.0065537651 1.8194016e-07 -1.1964265e-07 2.2452906e-06 -1.5798275e-06 -0.0065537651 0 22315800 -0.0065537673 -0.0065537673 1.7891614e-07 -1.1811385e-07 2.2138343e-06 -1.558972e-06 -0.0065537673 0 22315900 -0.0065537695 -0.0065537695 1.7596745e-07 -1.1661875e-07 2.1831054e-06 -1.5385843e-06 -0.0065537695 0 22315946 -0.0065537705 -0.0065537705 1.7463579e-07 -1.1594202e-07 2.1692085e-06 -1.5293591e-06 -0.0065537705 0 Loop time of 44.0284 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655298043707 -0.00655377048614 -0.00655377050799 Force two-norm initial, final = 7.38603e-05 4.67485e-06 Force max component initial, final = 7.15239e-05 1.16595e-06 Final line search alpha, max atom move = 1 1.16595e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.944 | 39.944 | 39.944 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99032 | 0.99032 | 0.99032 | 0.0 | 2.25 Output | 0.0031564 | 0.0031564 | 0.0031564 | 0.0 | 0.01 Modify | 0.071547 | 0.071547 | 0.071547 | 0.0 | 0.16 Other | | 3.019 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22315946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22315946 -0.0065475366 -0.0065475366 0.0084353913 -0.0012919776 -0.0010037245 0.027601876 -0.0065475366 0 22316000 -0.0065475854 -0.0065475854 5.4466339e-06 -0.00015995699 -9.5218163e-05 0.00027151505 -0.0065475854 0 22316100 -0.0065476165 -0.0065476165 8.946071e-07 2.0457431e-06 2.0886516e-05 -2.0248438e-05 -0.0065476165 0 22316200 -0.0065476458 -0.0065476458 9.4565869e-07 2.1411179e-06 2.0176798e-05 -1.9480939e-05 -0.0065476458 0 22316300 -0.0065476736 -0.0065476736 9.8943754e-07 2.0938633e-06 1.9515496e-05 -1.8641046e-05 -0.0065476736 0 22316400 -0.0065477 -0.0065477 1.0261395e-06 2.0466337e-06 1.8881122e-05 -1.7849337e-05 -0.0065477 0 22316500 -0.006547725 -0.006547725 1.0564646e-06 1.9997885e-06 1.8272242e-05 -1.7102637e-05 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2.2300836e-07 2.8647791e-07 2.38459e-06 -2.0020428e-06 -0.0065484149 0 22325800 -0.0065484178 -0.0065484178 2.1914732e-07 2.8237588e-07 2.3525102e-06 -1.9774441e-06 -0.0065484178 0 22325900 -0.0065484207 -0.0065484207 2.1538475e-07 2.7837079e-07 2.3211673e-06 -1.9533838e-06 -0.0065484207 0 22325946 -0.006548422 -0.006548422 2.1368625e-07 2.765602e-07 2.3069909e-06 -1.9424923e-06 -0.006548422 0 Loop time of 44.097 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654753657073 -0.00654842194308 -0.00654842197155 Force two-norm initial, final = 7.53568e-05 5.33529e-06 Force max component initial, final = 7.29461e-05 1.28658e-06 Final line search alpha, max atom move = 1 1.28658e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.917 | 39.917 | 39.917 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92151 | 0.92151 | 0.92151 | 0.0 | 2.09 Output | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.04 Modify | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.16 Other | | 3.167 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22325946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22325946 -0.0065425623 -0.0065425623 0.0080567544 -0.0018877221 -0.00057688882 0.026634874 -0.0065425623 0 22326000 -0.0065426082 -0.0065426082 6.0292696e-06 -0.00016735605 -7.2467912e-05 0.00025791177 -0.0065426082 0 22326100 -0.0065426377 -0.0065426377 1.5300108e-06 5.4458885e-06 1.9997508e-05 -2.0853364e-05 -0.0065426377 0 22326200 -0.0065426657 -0.0065426657 1.5513737e-06 5.4583286e-06 1.9276329e-05 -2.0080536e-05 -0.0065426657 0 22326300 -0.0065426923 -0.0065426923 1.5671632e-06 5.2965295e-06 1.8647384e-05 -1.9242423e-05 -0.0065426923 0 22326400 -0.0065427175 -0.0065427175 1.577441e-06 5.139743e-06 1.8044205e-05 -1.8451625e-05 -0.0065427175 0 22326500 -0.0065427415 -0.0065427415 1.5828077e-06 4.9881668e-06 1.746531e-05 -1.7705053e-05 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1.0613304e-06 3.6259816e-06 -3.3529966e-06 -0.0065433481 0 22333000 -0.0065433526 -0.0065433526 4.3517265e-07 1.0425184e-06 3.5633104e-06 -3.3003109e-06 -0.0065433526 0 22333100 -0.0065433571 -0.0065433571 4.2583392e-07 1.0242241e-06 3.5023655e-06 -3.2490878e-06 -0.0065433571 0 22333200 -0.0065433615 -0.0065433615 4.1674853e-07 1.0064302e-06 3.4430885e-06 -3.1992731e-06 -0.0065433615 0 22333300 -0.0065433659 -0.0065433659 4.0790957e-07 9.8912027e-07 3.3854233e-06 -3.1508148e-06 -0.0065433659 0 22333400 -0.0065433702 -0.0065433702 3.9931027e-07 9.7227842e-07 3.3293158e-06 -3.1036634e-06 -0.0065433702 0 22333500 -0.0065433744 -0.0065433744 3.9094401e-07 9.5588933e-07 3.2747141e-06 -3.0577713e-06 -0.0065433744 0 22333600 -0.0065433786 -0.0065433786 3.828043e-07 9.399382e-07 3.221568e-06 -3.0130933e-06 -0.0065433786 0 22333700 -0.0065433828 -0.0065433828 3.7488482e-07 9.2441082e-07 3.1698296e-06 -2.9695859e-06 -0.0065433828 0 22333800 -0.0065433869 -0.0065433869 3.6717937e-07 9.0929346e-07 3.1194523e-06 -2.9272077e-06 -0.0065433869 0 22333900 -0.006543391 -0.006543391 3.5968188e-07 8.9457286e-07 3.0703916e-06 -2.8859188e-06 -0.006543391 0 22334000 -0.006543395 -0.006543395 3.5238648e-07 8.8023627e-07 3.0226045e-06 -2.8456813e-06 -0.006543395 0 22334100 -0.006543399 -0.006543399 3.4528741e-07 8.6627138e-07 2.9760496e-06 -2.8064587e-06 -0.006543399 0 22334200 -0.006543403 -0.006543403 3.3837904e-07 8.5266633e-07 2.9306869e-06 -2.7682161e-06 -0.006543403 0 22334300 -0.0065434069 -0.0065434069 3.3165592e-07 8.3940966e-07 2.8864782e-06 -2.7309201e-06 -0.0065434069 0 22334400 -0.0065434108 -0.0065434108 3.2511271e-07 8.2649031e-07 2.8433864e-06 -2.6945386e-06 -0.0065434108 0 22334500 -0.0065434146 -0.0065434146 3.1874424e-07 8.1389768e-07 2.8013759e-06 -2.6590408e-06 -0.0065434146 0 22334600 -0.0065434184 -0.0065434184 3.1254544e-07 8.0162145e-07 2.7604122e-06 -2.6243973e-06 -0.0065434184 0 22334700 -0.0065434221 -0.0065434221 3.0651142e-07 7.8965171e-07 2.7204623e-06 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-0.0065434544 0 22335700 -0.0065434578 -0.0065434578 2.5424631e-07 6.8486373e-07 2.3702314e-06 -2.2923562e-06 -0.0065434578 0 22335800 -0.0065434612 -0.0065434612 2.4973734e-07 6.7570204e-07 2.3395575e-06 -2.2660476e-06 -0.0065434612 0 22335900 -0.0065434645 -0.0065434645 2.4534398e-07 6.6675164e-07 2.3095811e-06 -2.2403008e-06 -0.0065434645 0 22335946 -0.0065434661 -0.0065434661 2.4336092e-07 6.6270368e-07 2.2960203e-06 -2.2286412e-06 -0.0065434661 0 Loop time of 43.9449 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654256228065 -0.00654346602057 -0.00654346605388 Force two-norm initial, final = 7.28651e-05 5.77072e-06 Force max component initial, final = 7.04292e-05 1.33998e-06 Final line search alpha, max atom move = 1 1.33998e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.501 | 39.501 | 39.501 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1948 | 1.1948 | 1.1948 | 0.0 | 2.72 Output | 0.023641 | 0.023641 | 0.023641 | 0.0 | 0.05 Modify | 0.088021 | 0.088021 | 0.088021 | 0.0 | 0.20 Other | | 3.137 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22335946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22335946 -0.0065383168 -0.0065383168 0.007188862 -0.0026345475 -0.00028927442 0.024490408 -0.0065383168 0 22336000 -0.0065383564 -0.0065383564 6.1850214e-06 -0.00017173986 -4.6504085e-05 0.00023679901 -0.0065383564 0 22336100 -0.0065383823 -0.0065383823 2.0319901e-06 7.8388657e-06 1.7999459e-05 -1.9742354e-05 -0.0065383823 0 22336200 -0.0065384068 -0.0065384068 2.0235423e-06 7.8054967e-06 1.730733e-05 -1.90422e-05 -0.0065384068 0 22336300 -0.0065384302 -0.0065384302 2.0116293e-06 7.5651576e-06 1.6751672e-05 -1.8281942e-05 -0.0065384302 0 22336400 -0.0065384524 -0.0065384524 1.9961594e-06 7.3332407e-06 1.6218673e-05 -1.7563435e-05 -0.0065384524 0 22336500 -0.0065384736 -0.0065384736 1.9775819e-06 7.1098633e-06 1.5706898e-05 -1.6884016e-05 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-0.0065390907 0 22343900 -0.006539095 -0.006539095 3.8844656e-07 1.3058661e-06 2.8785983e-06 -3.0191247e-06 -0.006539095 0 22344000 -0.0065390992 -0.0065390992 3.8053007e-07 1.2858493e-06 2.8353523e-06 -2.9796115e-06 -0.0065390992 0 22344100 -0.0065391034 -0.0065391034 3.7282726e-07 1.266345e-06 2.7932086e-06 -2.9410719e-06 -0.0065391034 0 22344200 -0.0065391076 -0.0065391076 3.6533188e-07 1.2473367e-06 2.7521319e-06 -2.903473e-06 -0.0065391076 0 22344300 -0.0065391117 -0.0065391117 3.5803779e-07 1.2288086e-06 2.7120878e-06 -2.8667831e-06 -0.0065391117 0 22344400 -0.0065391159 -0.0065391159 3.5093907e-07 1.2107455e-06 2.6730436e-06 -2.8309719e-06 -0.0065391159 0 22344500 -0.0065391199 -0.0065391199 3.4402997e-07 1.1931327e-06 2.6349674e-06 -2.7960102e-06 -0.0065391199 0 22344600 -0.0065391239 -0.0065391239 3.3730488e-07 1.175956e-06 2.5978288e-06 -2.7618702e-06 -0.0065391239 0 22344700 -0.0065391279 -0.0065391279 3.3075838e-07 1.1592018e-06 2.5615981e-06 -2.7285248e-06 -0.0065391279 0 22344800 -0.0065391319 -0.0065391319 3.2438518e-07 1.1428569e-06 2.5262471e-06 -2.6959484e-06 -0.0065391319 0 22344900 -0.0065391358 -0.0065391358 3.1818018e-07 1.1269086e-06 2.4917482e-06 -2.6641162e-06 -0.0065391358 0 22345000 -0.0065391397 -0.0065391397 3.1213841e-07 1.1113446e-06 2.4580751e-06 -2.6330045e-06 -0.0065391397 0 22345100 -0.0065391436 -0.0065391436 3.0625505e-07 1.0961532e-06 2.4252022e-06 -2.6025902e-06 -0.0065391436 0 22345200 -0.0065391474 -0.0065391474 3.0052543e-07 1.0813228e-06 2.393105e-06 -2.5728515e-06 -0.0065391474 0 22345300 -0.0065391512 -0.0065391512 2.9494501e-07 1.0668425e-06 2.3617598e-06 -2.5437673e-06 -0.0065391512 0 22345400 -0.006539155 -0.006539155 2.8950942e-07 1.0527016e-06 2.3311437e-06 -2.5153171e-06 -0.006539155 0 22345500 -0.0065391587 -0.0065391587 2.8421436e-07 1.03889e-06 2.3012345e-06 -2.4874814e-06 -0.0065391587 0 22345600 -0.0065391624 -0.0065391624 2.7905571e-07 1.0253976e-06 2.2720111e-06 -2.4602415e-06 -0.0065391624 0 22345700 -0.0065391661 -0.0065391661 2.7402947e-07 1.0122149e-06 2.2434527e-06 -2.4335792e-06 -0.0065391661 0 22345800 -0.0065391697 -0.0065391697 2.6913175e-07 9.9933269e-07 2.2155396e-06 -2.407477e-06 -0.0065391697 0 22345900 -0.0065391733 -0.0065391733 2.6435878e-07 9.8674203e-07 2.1882525e-06 -2.3819183e-06 -0.0065391733 0 22345946 -0.006539175 -0.006539175 2.622041e-07 9.8104586e-07 2.1759056e-06 -2.3703392e-06 -0.006539175 0 Loop time of 44.0996 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653831678984 -0.00653917495371 -0.00653917498962 Force two-norm initial, final = 6.72902e-05 5.99195e-06 Force max component initial, final = 6.47939e-05 1.33614e-06 Final line search alpha, max atom move = 1 1.33614e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.973 | 39.973 | 39.973 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95071 | 0.95071 | 0.95071 | 0.0 | 2.16 Output | 0.019477 | 0.019477 | 0.019477 | 0.0 | 0.04 Modify | 0.047233 | 0.047233 | 0.047233 | 0.0 | 0.11 Other | | 3.109 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22345946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22345946 -0.0065346158 -0.0065346158 0.0064797904 -0.0022683122 -0.00010628243 0.021813966 -0.0065346158 0 22346000 -0.0065346476 -0.0065346476 6.1051076e-06 -0.00014846469 -4.0825876e-05 0.00020760589 -0.0065346476 0 22346100 -0.0065346691 -0.0065346691 2.3347506e-06 9.0907097e-06 1.5548383e-05 -1.7634841e-05 -0.0065346691 0 22346200 -0.0065346895 -0.0065346895 2.3035506e-06 8.9907303e-06 1.4961641e-05 -1.7041719e-05 -0.0065346895 0 22346300 -0.0065347091 -0.0065347091 2.2706817e-06 8.7147733e-06 1.4492959e-05 -1.6395688e-05 -0.0065347091 0 22346400 -0.0065347277 -0.0065347277 2.2359863e-06 8.4488464e-06 1.4043038e-05 -1.5783926e-05 -0.0065347277 0 22346500 -0.0065347456 -0.0065347456 2.1997677e-06 8.19292e-06 1.3610692e-05 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1.8399019e-06 3.0597589e-06 -3.4101374e-06 -0.0065352692 0 22353000 -0.0065352738 -0.0065352738 4.8581157e-07 1.8097997e-06 3.0103374e-06 -3.3627024e-06 -0.0065352738 0 22353100 -0.0065352784 -0.0065352784 4.7540913e-07 1.7805072e-06 2.9622437e-06 -3.3165236e-06 -0.0065352784 0 22353200 -0.006535283 -0.006535283 4.6529186e-07 1.7519976e-06 2.9154337e-06 -3.2715557e-06 -0.006535283 0 22353300 -0.0065352875 -0.0065352875 4.5545136e-07 1.7242451e-06 2.8698648e-06 -3.2277559e-06 -0.0065352875 0 22353400 -0.0065352919 -0.0065352919 4.4587945e-07 1.6972249e-06 2.8254961e-06 -3.1850826e-06 -0.0065352919 0 22353500 -0.0065352964 -0.0065352964 4.3656821e-07 1.6709129e-06 2.7822882e-06 -3.1434965e-06 -0.0065352964 0 22353600 -0.0065353008 -0.0065353008 4.2750991e-07 1.6452863e-06 2.7402032e-06 -3.1029597e-06 -0.0065353008 0 22353700 -0.0065353051 -0.0065353051 4.1869708e-07 1.6203226e-06 2.6992044e-06 -3.0634358e-06 -0.0065353051 0 22353800 -0.0065353095 -0.0065353095 4.1012241e-07 1.5960006e-06 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-2.7169225e-06 -0.0065353468 0 22354800 -0.0065353508 -0.0065353508 3.3601755e-07 1.3838788e-06 2.3107056e-06 -2.6865318e-06 -0.0065353508 0 22354849 -0.0065353527 -0.0065353527 3.3293483e-07 1.3749554e-06 2.2960352e-06 -2.6721861e-06 -0.0065353527 0 Loop time of 39.2898 on 1 procs for 8903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653461575541 -0.00653535268575 -0.00653535268575 Force two-norm initial, final = 6.00181e-05 6.29046e-06 Force max component initial, final = 5.77417e-05 1.37311e-06 Final line search alpha, max atom move = 0.5 6.86555e-07 Iterations, force evaluations = 8903 8904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.627 | 35.627 | 35.627 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90693 | 0.90693 | 0.90693 | 0.0 | 2.31 Output | 0.063964 | 0.063964 | 0.063964 | 0.0 | 0.16 Modify | 0.050172 | 0.050172 | 0.050172 | 0.0 | 0.13 Other | | 2.641 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22354849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22354849 -0.0065315515 -0.0065315515 0.0054855225 -0.0022226046 6.0324368e-05 0.018618848 -0.0065315515 0 22354900 -0.0065315754 -0.0065315754 7.1327282e-06 -0.00016541381 -4.1014103e-05 0.0002278261 -0.0065315754 0 22355000 -0.0065315932 -0.0065315932 2.4404757e-06 9.4484752e-06 1.3314347e-05 -1.5441395e-05 -0.0065315932 0 22355100 -0.0065316101 -0.0065316101 2.3952221e-06 9.3698188e-06 1.2788582e-05 -1.4972735e-05 -0.0065316101 0 22355200 -0.0065316264 -0.0065316264 2.3497105e-06 9.0880995e-06 1.239959e-05 -1.4438558e-05 -0.0065316264 0 22355300 -0.006531642 -0.006531642 2.3036385e-06 8.8165431e-06 1.2025966e-05 -1.3931593e-05 -0.006531642 0 22355400 -0.006531657 -0.006531657 2.2571946e-06 8.5551751e-06 1.1666628e-05 -1.345022e-05 -0.006531657 0 22355500 -0.0065316715 -0.0065316715 2.2105467e-06 8.3035695e-06 1.1320958e-05 -1.2992888e-05 -0.0065316715 0 22355600 -0.0065316854 -0.0065316854 2.1638439e-06 8.0613188e-06 1.0988367e-05 -1.2558154e-05 -0.0065316854 0 22355700 -0.0065316988 -0.0065316988 2.1172181e-06 7.8280342e-06 1.0668293e-05 -1.2144673e-05 -0.0065316988 0 22355800 -0.0065317118 -0.0065317118 2.0707858e-06 7.6033443e-06 1.0360205e-05 -1.1751192e-05 -0.0065317118 0 22355900 -0.0065317243 -0.0065317243 2.0246494e-06 7.3868949e-06 1.0063592e-05 -1.1376539e-05 -0.0065317243 0 22356000 -0.0065317364 -0.0065317364 1.9788986e-06 7.1783473e-06 9.777972e-06 -1.1019623e-05 -0.0065317364 0 22356100 -0.0065317481 -0.0065317481 1.9336116e-06 6.9773782e-06 9.5028816e-06 -1.0679425e-05 -0.0065317481 0 22356200 -0.0065317594 -0.0065317594 1.8888564e-06 6.7836786e-06 9.2378811e-06 -1.035499e-05 -0.0065317594 0 22356300 -0.0065317704 -0.0065317704 1.8446916e-06 6.5969535e-06 8.9825505e-06 -1.0045429e-05 -0.0065317704 0 22356400 -0.0065317811 -0.0065317811 1.8011672e-06 6.4169206e-06 8.7364893e-06 -9.7499081e-06 -0.0065317811 0 22356500 -0.0065317914 -0.0065317914 1.7583259e-06 6.2433102e-06 8.4993151e-06 -9.4676475e-06 -0.0065317914 0 22356600 -0.0065318015 -0.0065318015 1.7162033e-06 6.0758643e-06 8.2706632e-06 -9.1979175e-06 -0.0065318015 0 22356700 -0.0065318113 -0.0065318113 1.6748291e-06 5.9143365e-06 8.0501853e-06 -8.9400345e-06 -0.0065318113 0 22356800 -0.0065318209 -0.0065318209 1.6342273e-06 5.7584907e-06 7.8375487e-06 -8.6933576e-06 -0.0065318209 0 22356900 -0.0065318302 -0.0065318302 1.594417e-06 5.6081013e-06 7.6324357e-06 -8.457286e-06 -0.0065318302 0 22357000 -0.0065318392 -0.0065318392 1.5554129e-06 5.4629524e-06 7.4345428e-06 -8.2312564e-06 -0.0065318392 0 22357100 -0.0065318481 -0.0065318481 1.5172259e-06 5.3228373e-06 7.24358e-06 -8.0147396e-06 -0.0065318481 0 22357200 -0.0065318568 -0.0065318568 1.4798631e-06 5.1875582e-06 7.0592701e-06 -7.807239e-06 -0.0065318568 0 22357300 -0.0065318652 -0.0065318652 1.4433286e-06 5.0569258e-06 6.8813481e-06 -7.6082881e-06 -0.0065318652 0 22357400 -0.0065318735 -0.0065318735 1.4076238e-06 4.930759e-06 6.7095606e-06 -7.4174482e-06 -0.0065318735 0 22357500 -0.0065318816 -0.0065318816 1.3727475e-06 4.808884e-06 6.5436653e-06 -7.2343068e-06 -0.0065318816 0 22357600 -0.0065318895 -0.0065318895 1.3386963e-06 4.6911346e-06 6.3834304e-06 -7.058476e-06 -0.0065318895 0 22357700 -0.0065318973 -0.0065318973 1.3054651e-06 4.5773517e-06 6.2286341e-06 -6.8895905e-06 -0.0065318973 0 22357800 -0.0065319049 -0.0065319049 1.2730469e-06 4.4673826e-06 6.0790643e-06 -6.7273063e-06 -0.0065319049 0 22357900 -0.0065319124 -0.0065319124 1.2414332e-06 4.3610813e-06 5.9345177e-06 -6.5712993e-06 -0.0065319124 0 22358000 -0.0065319197 -0.0065319197 1.2106145e-06 4.2583076e-06 5.7948001e-06 -6.4212641e-06 -0.0065319197 0 22358100 -0.0065319269 -0.0065319269 1.18058e-06 4.1589274e-06 5.6597251e-06 -6.2769124e-06 -0.0065319269 0 22358200 -0.006531934 -0.006531934 1.151318e-06 4.0628119e-06 5.5291147e-06 -6.1379725e-06 -0.006531934 0 22358300 -0.006531941 -0.006531941 1.122816e-06 3.9698378e-06 5.4027979e-06 -6.0041877e-06 -0.006531941 0 22358400 -0.0065319478 -0.0065319478 1.0950608e-06 3.8798869e-06 5.2806114e-06 -5.8753158e-06 -0.0065319478 0 22358500 -0.0065319545 -0.0065319545 1.0680388e-06 3.7928457e-06 5.1623984e-06 -5.7511277e-06 -0.0065319545 0 22358600 -0.0065319611 -0.0065319611 1.0417357e-06 3.7086054e-06 5.0480087e-06 -5.6314071e-06 -0.0065319611 0 22358700 -0.0065319677 -0.0065319677 1.016137e-06 3.6270618e-06 4.9372984e-06 -5.5159492e-06 -0.0065319677 0 22358800 -0.0065319741 -0.0065319741 9.9122801e-07 3.5481148e-06 4.8301296e-06 -5.4045604e-06 -0.0065319741 0 22358900 -0.0065319804 -0.0065319804 9.6699364e-07 3.4716683e-06 4.7263701e-06 -5.2970574e-06 -0.0065319804 0 22359000 -0.0065319867 -0.0065319867 9.4341878e-07 3.3976302e-06 4.6258929e-06 -5.1932668e-06 -0.0065319867 0 22359100 -0.0065319928 -0.0065319928 9.2048821e-07 3.325912e-06 4.5285766e-06 -5.093024e-06 -0.0065319928 0 22359200 -0.0065319989 -0.0065319989 8.9818671e-07 3.2564289e-06 4.4343044e-06 -4.9961732e-06 -0.0065319989 0 22359300 -0.0065320049 -0.0065320049 8.7649907e-07 3.1890995e-06 4.3429645e-06 -4.9025668e-06 -0.0065320049 0 22359400 -0.0065320108 -0.0065320108 8.5541015e-07 3.1238455e-06 4.2544495e-06 -4.8120645e-06 -0.0065320108 0 22359500 -0.0065320166 -0.0065320166 8.3490488e-07 3.0605917e-06 4.1686563e-06 -4.7245334e-06 -0.0065320166 0 22359600 -0.0065320224 -0.0065320224 8.1496836e-07 2.9992662e-06 4.0854861e-06 -4.6398472e-06 -0.0065320224 0 22359700 -0.0065320281 -0.0065320281 7.9558584e-07 2.9397996e-06 4.004844e-06 -4.557886e-06 -0.0065320281 0 22359800 -0.0065320337 -0.0065320337 7.7674274e-07 2.8821253e-06 3.9266388e-06 -4.478536e-06 -0.0065320337 0 22359900 -0.0065320393 -0.0065320393 7.5842467e-07 2.8261796e-06 3.8507832e-06 -4.4016888e-06 -0.0065320393 0 22360000 -0.0065320448 -0.0065320448 7.406175e-07 2.771901e-06 3.777193e-06 -4.3272414e-06 -0.0065320448 0 22360100 -0.0065320502 -0.0065320502 7.2330731e-07 2.7192304e-06 3.7057876e-06 -4.255096e-06 -0.0065320502 0 22360200 -0.0065320556 -0.0065320556 7.0648042e-07 2.6681113e-06 3.6364894e-06 -4.1851594e-06 -0.0065320556 0 22360300 -0.0065320609 -0.0065320609 6.9012343e-07 2.618489e-06 3.5692242e-06 -4.1173429e-06 -0.0065320609 0 22360400 -0.0065320661 -0.0065320661 6.742232e-07 2.5703113e-06 3.5039202e-06 -4.0515619e-06 -0.0065320661 0 22360500 -0.0065320713 -0.0065320713 6.5876684e-07 2.5235277e-06 3.4405088e-06 -3.987736e-06 -0.0065320713 0 22360600 -0.0065320765 -0.0065320765 6.4374177e-07 2.4780899e-06 3.3789239e-06 -3.9257885e-06 -0.0065320765 0 22360700 -0.0065320816 -0.0065320816 6.2913568e-07 2.4339512e-06 3.319102e-06 -3.8656462e-06 -0.0065320816 0 22360800 -0.0065320866 -0.0065320866 6.1493652e-07 2.391067e-06 3.2609821e-06 -3.8072395e-06 -0.0065320866 0 22360900 -0.0065320916 -0.0065320916 6.0113258e-07 2.3493942e-06 3.2045054e-06 -3.7505019e-06 -0.0065320916 0 22361000 -0.0065320966 -0.0065320966 5.8771238e-07 2.3088913e-06 3.1496156e-06 -3.6953697e-06 -0.0065320966 0 22361100 -0.0065321015 -0.0065321015 5.7466476e-07 2.2695185e-06 3.0962583e-06 -3.6417825e-06 -0.0065321015 0 22361200 -0.0065321063 -0.0065321063 5.6197883e-07 2.2312376e-06 3.0443813e-06 -3.5896823e-06 -0.0065321063 0 22361300 -0.0065321112 -0.0065321112 5.4964399e-07 2.1940114e-06 2.9939344e-06 -3.5390139e-06 -0.0065321112 0 22361400 -0.0065321159 -0.0065321159 5.3764991e-07 2.1578047e-06 2.9448694e-06 -3.4897243e-06 -0.0065321159 0 22361500 -0.0065321207 -0.0065321207 5.2598654e-07 2.1225831e-06 2.8971397e-06 -3.4417632e-06 -0.0065321207 0 22361600 -0.0065321253 -0.0065321253 5.1464411e-07 2.0883139e-06 2.8507005e-06 -3.3950821e-06 -0.0065321253 0 22361700 -0.00653213 -0.00653213 5.0361309e-07 2.0549653e-06 2.8055089e-06 -3.349635e-06 -0.00653213 0 22361800 -0.0065321346 -0.0065321346 4.9288427e-07 2.0225069e-06 2.7615234e-06 -3.3053775e-06 -0.0065321346 0 22361900 -0.0065321392 -0.0065321392 4.8244865e-07 1.9909093e-06 2.718704e-06 -3.2622673e-06 -0.0065321392 0 22362000 -0.0065321437 -0.0065321437 4.722975e-07 1.9601442e-06 2.6770124e-06 -3.2202641e-06 -0.0065321437 0 22362100 -0.0065321482 -0.0065321482 4.6242234e-07 1.9301844e-06 2.6364115e-06 -3.1793289e-06 -0.0065321482 0 22362200 -0.0065321526 -0.0065321526 4.5281496e-07 1.9010037e-06 2.5968657e-06 -3.1394246e-06 -0.0065321526 0 22362300 -0.0065321571 -0.0065321571 4.4346735e-07 1.8725768e-06 2.5583408e-06 -3.1005156e-06 -0.0065321571 0 22362400 -0.0065321614 -0.0065321614 4.3437176e-07 1.8448793e-06 2.5208037e-06 -3.0625677e-06 -0.0065321614 0 22362500 -0.0065321658 -0.0065321658 4.2552066e-07 1.8178878e-06 2.4842224e-06 -3.0255483e-06 -0.0065321658 0 22362600 -0.0065321701 -0.0065321701 4.1690675e-07 1.7915797e-06 2.4485664e-06 -2.9894259e-06 -0.0065321701 0 22362700 -0.0065321744 -0.0065321744 4.0852295e-07 1.7659332e-06 2.4138061e-06 -2.9541704e-06 -0.0065321744 0 22362800 -0.0065321786 -0.0065321786 4.0036237e-07 1.7409272e-06 2.3799128e-06 -2.919753e-06 -0.0065321786 0 22362900 -0.0065321829 -0.0065321829 3.9241836e-07 1.7165416e-06 2.3468593e-06 -2.8861458e-06 -0.0065321829 0 22363000 -0.006532187 -0.006532187 3.8468447e-07 1.6927568e-06 2.314619e-06 -2.8533224e-06 -0.006532187 0 22363100 -0.0065321912 -0.0065321912 3.7715442e-07 1.6695539e-06 2.2831663e-06 -2.821257e-06 -0.0065321912 0 22363200 -0.0065321953 -0.0065321953 3.6982214e-07 1.6469148e-06 2.2524767e-06 -2.7899252e-06 -0.0065321953 0 22363300 -0.0065321994 -0.0065321994 3.6268174e-07 1.6248221e-06 2.2225265e-06 -2.7593033e-06 -0.0065321994 0 22363400 -0.0065322035 -0.0065322035 3.5572753e-07 1.6032587e-06 2.1932926e-06 -2.7293687e-06 -0.0065322035 0 22363500 -0.0065322075 -0.0065322075 3.4895396e-07 1.5822084e-06 2.164753e-06 -2.7000995e-06 -0.0065322075 0 22363600 -0.0065322115 -0.0065322115 3.423557e-07 1.5616555e-06 2.1368864e-06 -2.6714749e-06 -0.0065322115 0 22363700 -0.0065322155 -0.0065322155 3.3592752e-07 1.5415848e-06 2.1096723e-06 -2.6434745e-06 -0.0065322155 0 22363800 -0.0065322195 -0.0065322195 3.2966442e-07 1.5219816e-06 2.0830908e-06 -2.6160791e-06 -0.0065322195 0 22363900 -0.0065322234 -0.0065322234 3.2356152e-07 1.5028319e-06 2.0571227e-06 -2.58927e-06 -0.0065322234 0 22364000 -0.0065322273 -0.0065322273 3.1761408e-07 1.4841219e-06 2.0317496e-06 -2.5630292e-06 -0.0065322273 0 22364100 -0.0065322312 -0.0065322312 3.1181755e-07 1.4658385e-06 2.0069537e-06 -2.5373395e-06 -0.0065322312 0 22364200 -0.006532235 -0.006532235 3.0616749e-07 1.4479689e-06 1.9827176e-06 -2.5121841e-06 -0.006532235 0 22364300 -0.0065322389 -0.0065322389 3.0065959e-07 1.430501e-06 1.9590249e-06 -2.4875471e-06 -0.0065322389 0 22364400 -0.0065322427 -0.0065322427 2.9528971e-07 1.4134227e-06 1.9358593e-06 -2.4634129e-06 -0.0065322427 0 22364500 -0.0065322464 -0.0065322464 2.9005382e-07 1.3967228e-06 1.9132055e-06 -2.4397668e-06 -0.0065322464 0 22364600 -0.0065322502 -0.0065322502 2.8494801e-07 1.38039e-06 1.8910483e-06 -2.4165944e-06 -0.0065322502 0 22364700 -0.0065322539 -0.0065322539 2.799685e-07 1.3644138e-06 1.8693735e-06 -2.3938818e-06 -0.0065322539 0 22364800 -0.0065322576 -0.0065322576 2.7511163e-07 1.3487837e-06 1.8481669e-06 -2.3716157e-06 -0.0065322576 0 22364849 -0.0065322594 -0.0065322594 2.7277545e-07 1.3412483e-06 1.8379425e-06 -2.3608644e-06 -0.0065322594 0 Loop time of 44.1165 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653155151999 -0.00653225940451 -0.00653225944133 Force two-norm initial, final = 5.15359e-05 6.06774e-06 Force max component initial, final = 4.9307e-05 1.25063e-06 Final line search alpha, max atom move = 1 1.25063e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.942 | 39.942 | 39.942 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.877 | 0.877 | 0.877 | 0.0 | 1.99 Output | 0.023598 | 0.023598 | 0.023598 | 0.0 | 0.05 Modify | 0.047382 | 0.047382 | 0.047382 | 0.0 | 0.11 Other | | 3.226 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22364849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22364849 -0.0065290222 -0.0065290222 0.0047508774 -0.0015429018 8.8663108e-05 0.015706871 -0.0065290222 0 22364900 -0.0065290392 -0.0065290392 6.3546608e-06 -0.00012917794 -4.2225914e-05 0.00019046784 -0.0065290392 0 22365000 -0.0065290522 -0.0065290522 2.3185663e-06 8.5611189e-06 1.0454408e-05 -1.2059828e-05 -0.0065290522 0 22365100 -0.0065290647 -0.0065290647 2.2671147e-06 8.4631479e-06 1.0070513e-05 -1.1732317e-05 -0.0065290647 0 22365200 -0.0065290767 -0.0065290767 2.2163874e-06 8.2183172e-06 9.7778141e-06 -1.1346969e-05 -0.0065290767 0 22365300 -0.0065290883 -0.0065290883 2.1660889e-06 7.9821667e-06 9.4962617e-06 -1.0980162e-05 -0.0065290883 0 22365400 -0.0065290995 -0.0065290995 2.1163038e-06 7.754661e-06 9.2250994e-06 -1.0630849e-05 -0.0065290995 0 22365500 -0.0065291104 -0.0065291104 2.0671056e-06 7.5354467e-06 8.9638945e-06 -1.0298024e-05 -0.0065291104 0 22365600 -0.0065291209 -0.0065291209 2.0185579e-06 7.3241852e-06 8.7122348e-06 -9.9807463e-06 -0.0065291209 0 22365700 -0.0065291311 -0.0065291311 1.9707151e-06 7.1205534e-06 8.4697272e-06 -9.6781353e-06 -0.0065291311 0 22365800 -0.0065291409 -0.0065291409 1.9236234e-06 6.9242421e-06 8.2359963e-06 -9.3893682e-06 -0.0065291409 0 22365900 -0.0065291505 -0.0065291505 1.8773216e-06 6.7349561e-06 8.0106836e-06 -9.1136749e-06 -0.0065291505 0 22366000 -0.0065291599 -0.0065291599 1.8318419e-06 6.5524131e-06 7.7934467e-06 -8.8503342e-06 -0.0065291599 0 22366100 -0.0065291689 -0.0065291689 1.7872105e-06 6.376343e-06 7.5839587e-06 -8.5986703e-06 -0.0065291689 0 22366200 -0.0065291777 -0.0065291777 1.7434482e-06 6.2064878e-06 7.3819071e-06 -8.3580501e-06 -0.0065291777 0 22366300 -0.0065291863 -0.0065291863 1.7005712e-06 6.0426004e-06 7.1869931e-06 -8.1278799e-06 -0.0065291863 0 22366400 -0.0065291947 -0.0065291947 1.6585911e-06 5.8844446e-06 6.9989312e-06 -7.9076025e-06 -0.0065291947 0 22366500 -0.0065292029 -0.0065292029 1.6175159e-06 5.7317944e-06 6.8174486e-06 -7.6966952e-06 -0.0065292029 0 22366600 -0.0065292109 -0.0065292109 1.5773502e-06 5.5844334e-06 6.6422841e-06 -7.494667e-06 -0.0065292109 0 22366700 -0.0065292187 -0.0065292187 1.5380953e-06 5.4421545e-06 6.473188e-06 -7.3010566e-06 -0.0065292187 0 22366800 -0.0065292263 -0.0065292263 1.4997502e-06 5.3047594e-06 6.3099215e-06 -7.1154304e-06 -0.0065292263 0 22366900 -0.0065292338 -0.0065292338 1.4623112e-06 5.1720583e-06 6.152256e-06 -6.9373808e-06 -0.0065292338 0 22367000 -0.0065292411 -0.0065292411 1.4257726e-06 5.0438693e-06 5.9999727e-06 -6.7665242e-06 -0.0065292411 0 22367100 -0.0065292482 -0.0065292482 1.390127e-06 4.9200183e-06 5.8528622e-06 -6.6024994e-06 -0.0065292482 0 22367200 -0.0065292553 -0.0065292553 1.3553652e-06 4.8003384e-06 5.710724e-06 -6.4449667e-06 -0.0065292553 0 22367300 -0.0065292622 -0.0065292622 1.3214768e-06 4.6846699e-06 5.5733661e-06 -6.2936054e-06 -0.0065292622 0 22367400 -0.0065292689 -0.0065292689 1.2884501e-06 4.5728594e-06 5.4406047e-06 -6.1481139e-06 -0.0065292689 0 22367500 -0.0065292756 -0.0065292756 1.2562722e-06 4.4647603e-06 5.3122636e-06 -6.0082072e-06 -0.0065292756 0 22367600 -0.0065292821 -0.0065292821 1.2249296e-06 4.3602317e-06 5.188174e-06 -5.8736168e-06 -0.0065292821 0 22367700 -0.0065292885 -0.0065292885 1.194408e-06 4.2591388e-06 5.0681744e-06 -5.7440892e-06 -0.0065292885 0 22367800 -0.0065292948 -0.0065292948 1.1646923e-06 4.1613522e-06 4.9521097e-06 -5.6193849e-06 -0.0065292948 0 22367900 -0.006529301 -0.006529301 1.1357672e-06 4.0667478e-06 4.8398314e-06 -5.4992777e-06 -0.006529301 0 22368000 -0.0065293072 -0.0065293072 1.1076167e-06 3.9752067e-06 4.7311972e-06 -5.3835538e-06 -0.0065293072 0 22368100 -0.0065293132 -0.0065293132 1.0802247e-06 3.8866148e-06 4.6260704e-06 -5.2720111e-06 -0.0065293132 0 22368200 -0.0065293191 -0.0065293191 1.0535747e-06 3.8008624e-06 4.5243203e-06 -5.1644585e-06 -0.0065293191 0 22368300 -0.006529325 -0.006529325 1.0276503e-06 3.7178447e-06 4.4258211e-06 -5.0607148e-06 -0.006529325 0 22368400 -0.0065293307 -0.0065293307 1.0024348e-06 3.6374607e-06 4.3304525e-06 -4.9606088e-06 -0.0065293307 0 22368500 -0.0065293364 -0.0065293364 9.7791149e-07 3.5596137e-06 4.2380989e-06 -4.8639782e-06 -0.0065293364 0 22368600 -0.0065293421 -0.0065293421 9.5406374e-07 3.4842109e-06 4.1486495e-06 -4.7706692e-06 -0.0065293421 0 22368700 -0.0065293476 -0.0065293476 9.3087495e-07 3.411163e-06 4.0619978e-06 -4.680536e-06 -0.0065293476 0 22368800 -0.0065293531 -0.0065293531 9.0832865e-07 3.3403846e-06 3.9780417e-06 -4.5934403e-06 -0.0065293531 0 22368900 -0.0065293585 -0.0065293585 8.8640847e-07 3.2717933e-06 3.8966832e-06 -4.5092511e-06 -0.0065293585 0 22369000 -0.0065293638 -0.0065293638 8.6509824e-07 3.2053103e-06 3.8178281e-06 -4.4278437e-06 -0.0065293638 0 22369100 -0.0065293691 -0.0065293691 8.4438197e-07 3.1408598e-06 3.7413861e-06 -4.3491e-06 -0.0065293691 0 22369200 -0.0065293743 -0.0065293743 8.2424389e-07 3.0783688e-06 3.6672705e-06 -4.2729077e-06 -0.0065293743 0 22369300 -0.0065293795 -0.0065293795 8.0466846e-07 3.0177675e-06 3.5953978e-06 -4.1991599e-06 -0.0065293795 0 22369400 -0.0065293846 -0.0065293846 7.8564042e-07 2.9589887e-06 3.525688e-06 -4.1277554e-06 -0.0065293846 0 22369500 -0.0065293897 -0.0065293897 7.6714474e-07 2.9019676e-06 3.4580642e-06 -4.0585976e-06 -0.0065293897 0 22369600 -0.0065293947 -0.0065293947 7.491667e-07 2.8466423e-06 3.3924524e-06 -3.9915946e-06 -0.0065293947 0 22369700 -0.0065293996 -0.0065293996 7.3169186e-07 2.792953e-06 3.3287818e-06 -3.9266592e-06 -0.0065293996 0 22369800 -0.0065294045 -0.0065294045 7.1470605e-07 2.7408425e-06 3.2669839e-06 -3.8637082e-06 -0.0065294045 0 22369900 -0.0065294094 -0.0065294094 6.9819545e-07 2.6902554e-06 3.2069932e-06 -3.8026623e-06 -0.0065294094 0 22370000 -0.0065294142 -0.0065294142 6.8214652e-07 2.6411389e-06 3.1487467e-06 -3.7434461e-06 -0.0065294142 0 22370100 -0.0065294189 -0.0065294189 6.6654603e-07 2.593442e-06 3.0921837e-06 -3.6859876e-06 -0.0065294189 0 22370200 -0.0065294236 -0.0065294236 6.5138105e-07 2.5471154e-06 3.0372459e-06 -3.6302182e-06 -0.0065294236 0 22370300 -0.0065294283 -0.0065294283 6.3663898e-07 2.5021122e-06 2.9838772e-06 -3.5760725e-06 -0.0065294283 0 22370400 -0.0065294329 -0.0065294329 6.2230754e-07 2.458387e-06 2.9320238e-06 -3.5234881e-06 -0.0065294329 0 22370500 -0.0065294375 -0.0065294375 6.0837473e-07 2.415896e-06 2.8816336e-06 -3.4724054e-06 -0.0065294375 0 22370600 -0.0065294421 -0.0065294421 5.9482889e-07 2.3745973e-06 2.832657e-06 -3.4227676e-06 -0.0065294421 0 22370700 -0.0065294466 -0.0065294466 5.8165863e-07 2.3344504e-06 2.7850457e-06 -3.3745202e-06 -0.0065294466 0 22370800 -0.006529451 -0.006529451 5.6885289e-07 2.2954164e-06 2.7387537e-06 -3.3276115e-06 -0.006529451 0 22370900 -0.0065294555 -0.0065294555 5.5640092e-07 2.257458e-06 2.6937364e-06 -3.2819917e-06 -0.0065294555 0 22371000 -0.0065294599 -0.0065294599 5.442922e-07 2.220539e-06 2.6499511e-06 -3.2376135e-06 -0.0065294599 0 22371100 -0.0065294642 -0.0065294642 5.3251659e-07 2.1846247e-06 2.6073566e-06 -3.1944315e-06 -0.0065294642 0 22371200 -0.0065294686 -0.0065294686 5.2106416e-07 2.1496818e-06 2.5659132e-06 -3.1524024e-06 -0.0065294686 0 22371300 -0.0065294729 -0.0065294729 5.0992531e-07 2.115678e-06 2.5255826e-06 -3.1114847e-06 -0.0065294729 0 22371400 -0.0065294771 -0.0065294771 4.9909069e-07 2.0825823e-06 2.4863283e-06 -3.0716385e-06 -0.0065294771 0 22371500 -0.0065294813 -0.0065294813 4.8855121e-07 2.050365e-06 2.4481147e-06 -3.032826e-06 -0.0065294813 0 22371600 -0.0065294855 -0.0065294855 4.7829808e-07 2.0189972e-06 2.4109077e-06 -2.9950106e-06 -0.0065294855 0 22371700 -0.0065294897 -0.0065294897 4.6832273e-07 1.9884513e-06 2.3746744e-06 -2.9581575e-06 -0.0065294897 0 22371800 -0.0065294938 -0.0065294938 4.5861687e-07 1.9587006e-06 2.3393833e-06 -2.9222333e-06 -0.0065294938 0 22371900 -0.0065294979 -0.0065294979 4.4917243e-07 1.9297193e-06 2.3050038e-06 -2.8872058e-06 -0.0065294979 0 22372000 -0.006529502 -0.006529502 4.3998159e-07 1.9014826e-06 2.2715065e-06 -2.8530443e-06 -0.006529502 0 22372100 -0.0065295061 -0.0065295061 4.3103679e-07 1.8739668e-06 2.238863e-06 -2.8197195e-06 -0.0065295061 0 22372200 -0.0065295101 -0.0065295101 4.2233065e-07 1.8471487e-06 2.2070462e-06 -2.7872029e-06 -0.0065295101 0 22372300 -0.0065295141 -0.0065295141 4.1385607e-07 1.8210061e-06 2.1760296e-06 -2.7554675e-06 -0.0065295141 0 22372400 -0.006529518 -0.006529518 4.0560611e-07 1.7955177e-06 2.145788e-06 -2.7244873e-06 -0.006529518 0 22372500 -0.006529522 -0.006529522 3.9757408e-07 1.7706627e-06 2.1162967e-06 -2.6942372e-06 -0.006529522 0 22372600 -0.0065295259 -0.0065295259 3.8975348e-07 1.7464214e-06 2.0875323e-06 -2.6646932e-06 -0.0065295259 0 22372700 -0.0065295298 -0.0065295298 3.8213802e-07 1.7227744e-06 2.059472e-06 -2.6358323e-06 -0.0065295298 0 22372800 -0.0065295336 -0.0065295336 3.7472157e-07 1.6997034e-06 2.0320937e-06 -2.6076324e-06 -0.0065295336 0 22372900 -0.0065295375 -0.0065295375 3.6749823e-07 1.6771903e-06 2.0053765e-06 -2.5800721e-06 -0.0065295375 0 22373000 -0.0065295413 -0.0065295413 3.6046228e-07 1.655218e-06 1.9792998e-06 -2.553131e-06 -0.0065295413 0 22373100 -0.0065295451 -0.0065295451 3.5360814e-07 1.6337699e-06 1.9538439e-06 -2.5267894e-06 -0.0065295451 0 22373200 -0.0065295488 -0.0065295488 3.4693044e-07 1.6128298e-06 1.9289898e-06 -2.5010283e-06 -0.0065295488 0 22373300 -0.0065295526 -0.0065295526 3.4042398e-07 1.5923824e-06 1.9047192e-06 -2.4758297e-06 -0.0065295526 0 22373400 -0.0065295563 -0.0065295563 3.3408367e-07 1.5724126e-06 1.8810144e-06 -2.4511759e-06 -0.0065295563 0 22373500 -0.00652956 -0.00652956 3.2790466e-07 1.552906e-06 1.8578582e-06 -2.4270502e-06 -0.00652956 0 22373600 -0.0065295636 -0.0065295636 3.2188217e-07 1.5338487e-06 1.8352341e-06 -2.4034363e-06 -0.0065295636 0 22373700 -0.0065295673 -0.0065295673 3.1601163e-07 1.5152272e-06 1.8131263e-06 -2.3803186e-06 -0.0065295673 0 22373800 -0.0065295709 -0.0065295709 3.1028857e-07 1.4970286e-06 1.7915192e-06 -2.3576821e-06 -0.0065295709 0 22373900 -0.0065295745 -0.0065295745 3.047087e-07 1.4792402e-06 1.7703981e-06 -2.3355122e-06 -0.0065295745 0 22374000 -0.0065295781 -0.0065295781 2.9926783e-07 1.46185e-06 1.7497486e-06 -2.3137951e-06 -0.0065295781 0 22374100 -0.0065295817 -0.0065295817 2.9396192e-07 1.4448462e-06 1.7295568e-06 -2.2925172e-06 -0.0065295817 0 22374200 -0.0065295852 -0.0065295852 2.8878705e-07 1.4282175e-06 1.7098093e-06 -2.2716657e-06 -0.0065295852 0 22374300 -0.0065295887 -0.0065295887 2.8373943e-07 1.4119531e-06 1.6904932e-06 -2.251228e-06 -0.0065295887 0 22374400 -0.0065295922 -0.0065295922 2.7881538e-07 1.3960422e-06 1.671596e-06 -2.2311921e-06 -0.0065295922 0 22374500 -0.0065295957 -0.0065295957 2.7401133e-07 1.3804748e-06 1.6531055e-06 -2.2115463e-06 -0.0065295957 0 22374600 -0.0065295992 -0.0065295992 2.6932383e-07 1.365241e-06 1.6350101e-06 -2.1922796e-06 -0.0065295992 0 22374700 -0.0065296026 -0.0065296026 2.6474956e-07 1.3503311e-06 1.6172985e-06 -2.173381e-06 -0.0065296026 0 22374800 -0.0065296061 -0.0065296061 2.6028526e-07 1.3357361e-06 1.5999598e-06 -2.1548401e-06 -0.0065296061 0 22374849 -0.0065296077 -0.0065296077 2.5813694e-07 1.3286967e-06 1.5915968e-06 -2.1458826e-06 -0.0065296077 0 Loop time of 43.8808 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652902216533 -0.00652960770125 -0.00652960773533 Force two-norm initial, final = 4.34311e-05 5.83731e-06 Force max component initial, final = 4.16122e-05 1.13987e-06 Final line search alpha, max atom move = 1 1.13987e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.728 | 39.728 | 39.728 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76262 | 0.76262 | 0.76262 | 0.0 | 1.74 Output | 0.0030546 | 0.0030546 | 0.0030546 | 0.0 | 0.01 Modify | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.12 Other | | 3.336 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22374849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22374849 -0.0065273287 -0.0065273287 0.0033881589 -0.0014993706 7.2418575e-05 0.011591429 -0.0065273287 0 22374900 -0.0065273391 -0.0065273391 4.9339607e-06 -0.00010407767 -2.3732598e-05 0.00014261216 -0.0065273391 0 22375000 -0.0065273481 -0.0065273481 2.0250266e-06 7.0890425e-06 7.8757014e-06 -8.889664e-06 -0.0065273481 0 22375100 -0.0065273568 -0.0065273568 1.975788e-06 7.0260776e-06 7.5776242e-06 -8.6763377e-06 -0.0065273568 0 22375200 -0.0065273652 -0.0065273652 1.9276936e-06 6.8324565e-06 7.3681655e-06 -8.4175412e-06 -0.0065273652 0 22375300 -0.0065273734 -0.0065273734 1.880492e-06 6.6454278e-06 7.1664566e-06 -8.1704083e-06 -0.0065273734 0 22375400 -0.0065273814 -0.0065273814 1.8342054e-06 6.4650255e-06 6.9719143e-06 -7.9343235e-06 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-0.0065277838 -0.0065277838 2.4117199e-07 1.2570515e-06 1.3610829e-06 -1.8946184e-06 -0.0065277838 0 22384700 -0.0065277868 -0.0065277868 2.372323e-07 1.2442524e-06 1.3472865e-06 -1.879842e-06 -0.0065277868 0 22384800 -0.0065277898 -0.0065277898 2.3338495e-07 1.2317158e-06 1.3337726e-06 -1.8653335e-06 -0.0065277898 0 22384849 -0.0065277913 -0.0065277913 2.3153266e-07 1.2256665e-06 1.3272515e-06 -1.85832e-06 -0.0065277913 0 Loop time of 44.069 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652732870846 -0.00652779126746 -0.00652779129745 Force two-norm initial, final = 3.2467e-05 5.47593e-06 Force max component initial, final = 3.07201e-05 1.03216e-06 Final line search alpha, max atom move = 1 1.03216e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.056 | 40.056 | 40.056 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0159 | 1.0159 | 1.0159 | 0.0 | 2.31 Output | 0.044041 | 0.044041 | 0.044041 | 0.0 | 0.10 Modify | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.06 Other | | 2.926 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22384849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22384849 -0.006526199 -0.006526199 0.0023943526 -0.0010677942 7.6488966e-05 0.0081743631 -0.006526199 0 22384900 -0.0065262049 -0.0065262049 3.6532577e-06 -7.3658034e-05 -1.6162476e-05 0.00010078028 -0.0065262049 0 22385000 -0.0065262109 -0.0065262109 1.6038911e-06 5.3695569e-06 5.5830387e-06 -6.1409221e-06 -0.0065262109 0 22385100 -0.0065262167 -0.0065262167 1.5631566e-06 5.325725e-06 5.3802882e-06 -6.0165434e-06 -0.0065262167 0 22385200 -0.0065262224 -0.0065262224 1.5235722e-06 5.1881321e-06 5.2409261e-06 -5.8583417e-06 -0.0065262224 0 22385300 -0.0065262279 -0.0065262279 1.4849475e-06 5.0550276e-06 5.1065277e-06 -5.7067127e-06 -0.0065262279 0 22385400 -0.0065262334 -0.0065262334 1.4472737e-06 4.9264537e-06 4.9767058e-06 -5.5613383e-06 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-0.0065265466 0 22394600 -0.0065265491 -0.0065265491 2.0311375e-07 1.0858425e-06 1.0986652e-06 -1.5751664e-06 -0.0065265491 0 22394700 -0.0065265517 -0.0065265517 1.9997817e-07 1.0757626e-06 1.0884826e-06 -1.5643107e-06 -0.0065265517 0 22394800 -0.0065265543 -0.0065265543 1.9691367e-07 1.0658812e-06 1.0785005e-06 -1.5536406e-06 -0.0065265543 0 22394849 -0.0065265555 -0.0065265555 1.9543742e-07 1.0611101e-06 1.0736807e-06 -1.5484786e-06 -0.0065265555 0 Loop time of 43.9634 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652619897301 -0.0065265555155 -0.00652655554106 Force two-norm initial, final = 2.32306e-05 5.05522e-06 Force max component initial, final = 2.16698e-05 9.29241e-07 Final line search alpha, max atom move = 1 9.29241e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 39.602 | 39.602 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9292 | 0.9292 | 0.9292 | 0.0 | 2.11 Output | 0.039882 | 0.039882 | 0.039882 | 0.0 | 0.09 Modify | 0.079998 | 0.079998 | 0.079998 | 0.0 | 0.18 Other | | 3.312 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22394849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22394849 -0.0065255066 -0.0065255066 0.0015884336 -0.00034456757 0.00017545841 0.0049344098 -0.0065255066 0 22394900 -0.0065255096 -0.0065255096 2.4083176e-06 -3.8590515e-05 -1.2618837e-05 5.8434305e-05 -0.0065255096 0 22395000 -0.0065255134 -0.0065255134 1.0907815e-06 3.5623421e-06 3.5409625e-06 -3.8309602e-06 -0.0065255134 0 22395100 -0.0065255171 -0.0065255171 1.0628448e-06 3.5243258e-06 3.4335535e-06 -3.7693449e-06 -0.0065255171 0 22395200 -0.0065255208 -0.0065255208 1.0357699e-06 3.4416559e-06 3.3528407e-06 -3.6871869e-06 -0.0065255208 0 22395300 -0.0065255244 -0.0065255244 1.0094413e-06 3.3615756e-06 3.2748416e-06 -3.6080932e-06 -0.0065255244 0 22395400 -0.006525528 -0.006525528 9.8384178e-07 3.2840893e-06 3.199368e-06 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-0.0065257689 -0.0065257689 1.5386909e-07 8.6491595e-07 8.4246863e-07 -1.2457773e-06 -0.0065257689 0 22404700 -0.006525771 -0.006525771 1.5169284e-07 8.5796483e-07 8.3569583e-07 -1.2385821e-06 -0.006525771 0 22404800 -0.0065257731 -0.0065257731 1.4956374e-07 8.5114184e-07 8.2904789e-07 -1.2314985e-06 -0.0065257731 0 22404849 -0.0065257742 -0.0065257742 1.4853731e-07 8.4784433e-07 8.2583499e-07 -1.2280674e-06 -0.0065257742 0 Loop time of 43.8208 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652550660292 -0.00652577414312 -0.00652577416418 Force two-norm initial, final = 1.45294e-05 4.58993e-06 Force max component initial, final = 1.30834e-05 8.14672e-07 Final line search alpha, max atom move = 1 8.14672e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.603 | 39.603 | 39.603 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0305 | 1.0305 | 1.0305 | 0.0 | 2.35 Output | 0.003202 | 0.003202 | 0.003202 | 0.0 | 0.01 Modify | 0.010411 | 0.010411 | 0.010411 | 0.0 | 0.02 Other | | 3.174 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22404849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22404849 -0.0065255708 -0.0065255708 0.0003158797 -0.00053247407 -5.8230868e-05 0.001538344 -0.0065255708 0 22404900 -0.0065255721 -0.0065255721 7.4764129e-07 -2.1026288e-05 2.4393247e-06 2.0829887e-05 -0.0065255721 0 22405000 -0.0065255744 -0.0065255744 4.4448553e-07 1.5850151e-06 1.5841225e-06 -1.835681e-06 -0.0065255744 0 22405100 -0.0065255767 -0.0065255767 4.3395193e-07 1.5927261e-06 1.5285188e-06 -1.8193891e-06 -0.0065255767 0 22405200 -0.006525579 -0.006525579 4.2375867e-07 1.5647905e-06 1.501517e-06 -1.7950315e-06 -0.006525579 0 22405300 -0.0065255813 -0.0065255813 4.1386154e-07 1.5375883e-06 1.4753921e-06 -1.7713959e-06 -0.0065255813 0 22405400 -0.0065255835 -0.0065255835 4.0425148e-07 1.5111814e-06 1.4500313e-06 -1.7484582e-06 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-0.0065257603 -0.0065257603 8.5524169e-08 5.9451496e-07 5.6976855e-07 -9.07711e-07 -0.0065257603 0 22414700 -0.0065257619 -0.0065257619 8.4571697e-08 5.9118265e-07 5.6657026e-07 -9.0403782e-07 -0.0065257619 0 22414800 -0.0065257636 -0.0065257636 8.3637469e-08 5.8789981e-07 5.6341947e-07 -9.0040688e-07 -0.0065257636 0 22414849 -0.0065257644 -0.0065257644 8.3186211e-08 5.8630892e-07 5.6189259e-07 -8.9864288e-07 -0.0065257644 0 Loop time of 43.8592 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652557079771 -0.00652576440463 -0.00652576442123 Force two-norm initial, final = 6.47758e-06 4.07473e-06 Force max component initial, final = 4.07939e-06 6.87706e-07 Final line search alpha, max atom move = 1 6.87706e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.154 | 39.154 | 39.154 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0929 | 1.0929 | 1.0929 | 0.0 | 2.49 Output | 0.0030885 | 0.0030885 | 0.0030885 | 0.0 | 0.01 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.37 Other | | 3.447 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22414849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22414849 -0.0065259301 -0.0065259301 -0.0002601329 0.00047622142 9.1192707e-05 -0.0013478128 -0.0065259301 0 22414900 -0.006525931 -0.006525931 -4.4408802e-07 1.924717e-05 9.8028019e-08 -2.0677462e-05 -0.006525931 0 22415000 -0.0065259326 -0.0065259326 -1.9374894e-07 -4.5295506e-08 -9.7206655e-08 -4.3874466e-07 -0.0065259326 0 22415100 -0.0065259342 -0.0065259342 -1.8669952e-07 -6.0561688e-08 -6.0263972e-08 -4.3927291e-07 -0.0065259342 0 22415200 -0.0065259358 -0.0065259358 -1.7991972e-07 -4.6180584e-08 -4.6119315e-08 -4.4745925e-07 -0.0065259358 0 22415300 -0.0065259374 -0.0065259374 -1.7337219e-07 -3.2233439e-08 -3.2539254e-08 -4.5534386e-07 -0.0065259374 0 22415400 -0.006525939 -0.006525939 -1.6704846e-07 -1.8776241e-08 -1.9436573e-08 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22424500 -0.0065260677 -0.0065260677 9.2461975e-09 3.1706733e-07 3.0768846e-07 -5.970172e-07 -0.0065260677 0 22424600 -0.0065260689 -0.0065260689 9.550623e-09 3.1713234e-07 3.0775356e-07 -5.9623403e-07 -0.0065260689 0 22424700 -0.0065260702 -0.0065260702 9.8451399e-09 3.171767e-07 3.0779855e-07 -5.9543984e-07 -0.0065260702 0 22424800 -0.0065260715 -0.0065260715 1.013007e-08 3.1720114e-07 3.0782414e-07 -5.9463508e-07 -0.0065260715 0 22424849 -0.0065260721 -0.0065260721 1.0266272e-08 3.1720604e-07 3.0782979e-07 -5.9423701e-07 -0.0065260721 0 Loop time of 43.7965 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652593010688 -0.00652607208477 -0.00652607209743 Force two-norm initial, final = 5.53099e-06 3.55819e-06 Force max component initial, final = 3.57426e-06 6.03585e-07 Final line search alpha, max atom move = 1 6.03585e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.734 | 38.734 | 38.734 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.199 | 1.199 | 1.199 | 0.0 | 2.74 Output | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.01 Modify | 0.0308 | 0.0308 | 0.0308 | 0.0 | 0.07 Other | | 3.83 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22424849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22424849 -0.0065270142 -0.0065270142 -0.0014465017 0.00023995389 -0.00013998469 -0.0044394744 -0.0065270142 0 22424900 -0.0065270158 -0.0065270158 -2.1206774e-06 3.4502553e-05 1.5176043e-05 -5.6040628e-05 -0.0065270158 0 22425000 -0.0065270174 -0.0065270174 -9.4561471e-07 -1.6948202e-06 -1.7587823e-06 6.1675828e-07 -0.0065270174 0 22425100 -0.006527019 -0.006527019 -9.1770111e-07 -1.6782975e-06 -1.6882447e-06 6.1343886e-07 -0.006527019 0 22425200 -0.0065270206 -0.0065270206 -8.908072e-07 -1.6256146e-06 -1.6350891e-06 5.8828209e-07 -0.0065270206 0 22425300 -0.0065270221 -0.0065270221 -8.6481982e-07 -1.5744559e-06 -1.5836148e-06 5.6361127e-07 -0.0065270221 0 22425400 -0.0065270236 -0.0065270236 -8.3970407e-07 -1.5248485e-06 -1.5337018e-06 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7.2533721e-09 7.6721632e-09 -2.9450829e-07 -0.006527121 0 22434400 -0.006527122 -0.006527122 -9.1267657e-08 1.1116712e-08 1.1556821e-08 -2.964765e-07 -0.006527122 0 22434500 -0.0065271229 -0.0065271229 -8.9386518e-08 1.4881686e-08 1.5342518e-08 -2.9838376e-07 -0.0065271229 0 22434600 -0.0065271239 -0.0065271239 -8.7549605e-08 1.8550965e-08 1.9031937e-08 -3.0023172e-07 -0.0065271239 0 22434700 -0.0065271248 -0.0065271248 -8.5755703e-08 2.2127179e-08 2.2627721e-08 -3.0202201e-07 -0.0065271248 0 22434800 -0.0065271257 -0.0065271257 -8.4003628e-08 2.5612852e-08 2.6132422e-08 -3.0375616e-07 -0.0065271257 0 22434849 -0.0065271262 -0.0065271262 -8.3160043e-08 2.728853e-08 2.7817221e-08 -3.0458588e-07 -0.0065271262 0 Loop time of 43.8303 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652701420439 -0.00652712617118 -0.0065271261805 Force two-norm initial, final = 1.24726e-05 3.05185e-06 Force max component initial, final = 1.17728e-05 5.11507e-07 Final line search alpha, max atom move = 1 5.11507e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.987 | 38.987 | 38.987 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1583 | 1.1583 | 1.1583 | 0.0 | 2.64 Output | 0.023557 | 0.023557 | 0.023557 | 0.0 | 0.05 Modify | 0.067668 | 0.067668 | 0.067668 | 0.0 | 0.15 Other | | 3.593 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22434849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22434849 -0.0065284825 -0.0065284825 -0.0020930693 0.00085534418 -4.4407567e-05 -0.0070901446 -0.0065284825 0 22434900 -0.0065284858 -0.0065284858 -3.3946878e-06 6.4877262e-05 1.885748e-05 -9.3918805e-05 -0.0065284858 0 22435000 -0.006528488 -0.006528488 -1.6618084e-06 -2.9103928e-06 -3.238997e-06 1.1639646e-06 -0.006528488 0 22435100 -0.0065284901 -0.0065284901 -1.6145174e-06 -2.91265e-06 -3.108322e-06 1.1774198e-06 -0.0065284901 0 22435200 -0.0065284922 -0.0065284922 -1.5689633e-06 -2.8346732e-06 -3.0247386e-06 1.152522e-06 -0.0065284922 0 22435300 -0.0065284942 -0.0065284942 -1.5249575e-06 -2.7587447e-06 -2.9436996e-06 1.1275718e-06 -0.0065284942 0 22435400 -0.0065284961 -0.0065284961 -1.4824384e-06 -2.6849804e-06 -2.8649675e-06 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22444400 -0.0065285849 -0.0065285849 -1.9974557e-07 -2.6976625e-07 -2.8595778e-07 -4.3512672e-08 -0.0065285849 0 22444500 -0.0065285856 -0.0065285856 -1.9630864e-07 -2.6292693e-07 -2.7865916e-07 -4.7339824e-08 -0.0065285856 0 22444600 -0.0065285863 -0.0065285863 -1.9294785e-07 -2.5624121e-07 -2.7152463e-07 -5.107771e-08 -0.0065285863 0 22444700 -0.006528587 -0.006528587 -1.8966118e-07 -2.4970512e-07 -2.6454995e-07 -5.4728479e-08 -0.006528587 0 22444800 -0.0065285877 -0.0065285877 -1.8644668e-07 -2.4331477e-07 -2.5773098e-07 -5.8294297e-08 -0.0065285877 0 22444849 -0.0065285881 -0.0065285881 -1.8489736e-07 -2.4023558e-07 -2.5444532e-07 -6.001117e-08 -0.0065285881 0 Loop time of 43.7765 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652848250684 -0.00652858805687 -0.00652858806378 Force two-norm initial, final = 1.95358e-05 2.62825e-06 Force max component initial, final = 1.87998e-05 4.5069e-07 Final line search alpha, max atom move = 1 4.5069e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0682 | 1.0682 | 1.0682 | 0.0 | 2.44 Output | 0.004777 | 0.004777 | 0.004777 | 0.0 | 0.01 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 0.30 Other | | 3.343 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22444849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22444849 -0.0065304366 -0.0065304366 -0.0028483973 0.0011469769 -4.4247728e-05 -0.0096479211 -0.0065304366 0 22444900 -0.0065304423 -0.0065304423 -4.7304808e-06 8.857435e-05 2.6395166e-05 -0.00012916096 -0.0065304423 0 22445000 -0.0065304458 -0.0065304458 -2.3936783e-06 -3.8335125e-06 -4.6575827e-06 1.3100603e-06 -0.0065304458 0 22445100 -0.0065304491 -0.0065304491 -2.3269915e-06 -3.849086e-06 -4.4848341e-06 1.3529457e-06 -0.0065304491 0 22445200 -0.0065304522 -0.0065304522 -2.2627625e-06 -3.7547817e-06 -4.3746191e-06 1.3411133e-06 -0.0065304522 0 22445300 -0.0065304553 -0.0065304553 -2.2007331e-06 -3.6627918e-06 -4.267591e-06 1.3281835e-06 -0.0065304553 0 22445400 -0.0065304582 -0.0065304582 -2.1408133e-06 -3.5732914e-06 -4.1634417e-06 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-0.0065305588 -3.2111902e-07 -5.2024095e-07 -6.0297906e-07 1.5986297e-07 -0.0065305588 0 22454500 -0.0065305594 -0.0065305594 -3.1605212e-07 -5.1086133e-07 -5.9204029e-07 1.5474525e-07 -0.0065305594 0 22454600 -0.0065305599 -0.0065305599 -3.1109351e-07 -5.0168017e-07 -5.8133336e-07 1.4973301e-07 -0.0065305599 0 22454700 -0.0065305605 -0.0065305605 -3.0624035e-07 -4.926925e-07 -5.7085248e-07 1.4482392e-07 -0.0065305605 0 22454800 -0.0065305611 -0.0065305611 -3.0148995e-07 -4.8389352e-07 -5.60592e-07 1.4001568e-07 -0.0065305611 0 22454849 -0.0065305614 -0.0065305614 -2.9919895e-07 -4.7964946e-07 -5.5564316e-07 1.3769578e-07 -0.0065305614 0 Loop time of 43.7492 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653043658904 -0.00653056135569 -0.00653056136133 Force two-norm initial, final = 2.64479e-05 2.37345e-06 Force max component initial, final = 2.55774e-05 3.84057e-07 Final line search alpha, max atom move = 1 3.84057e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.761 | 39.761 | 39.761 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98718 | 0.98718 | 0.98718 | 0.0 | 2.26 Output | 0.0032005 | 0.0032005 | 0.0032005 | 0.0 | 0.01 Modify | 0.047236 | 0.047236 | 0.047236 | 0.0 | 0.11 Other | | 2.951 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22454849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22454849 -0.0065328798 -0.0065328798 -0.0035568132 0.0013721242 -2.9341715e-05 -0.012013222 -0.0065328798 0 22454900 -0.0065328887 -0.0065328887 -5.9887268e-06 0.00010995686 3.4734397e-05 -0.00016265744 -0.0065328887 0 22455000 -0.0065328939 -0.0065328939 -3.1047553e-06 -4.3745327e-06 -6.0110865e-06 1.0713533e-06 -0.0065328939 0 22455100 -0.0065328989 -0.0065328989 -3.019802e-06 -4.4089109e-06 -5.8046008e-06 1.1541059e-06 -0.0065328989 0 22455200 -0.0065329037 -0.0065329037 -2.9379829e-06 -4.307905e-06 -5.6717003e-06 1.1656566e-06 -0.0065329037 0 22455300 -0.0065329082 -0.0065329082 -2.8589772e-06 -4.2092205e-06 -5.5424471e-06 1.1747361e-06 -0.0065329082 0 22455400 -0.0065329127 -0.0065329127 -2.7826682e-06 -4.1130876e-06 -5.4164809e-06 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-0.0065330477 -4.5153394e-07 -7.1661154e-07 -9.3981972e-07 3.0182944e-07 -0.0065330477 0 22464500 -0.0065330483 -0.0065330483 -4.4484045e-07 -7.0549955e-07 -9.251489e-07 2.9612709e-07 -0.0065330483 0 22464600 -0.0065330489 -0.0065330489 -4.3828587e-07 -6.9461292e-07 -9.1077637e-07 2.9053167e-07 -0.0065330489 0 22464700 -0.0065330495 -0.0065330495 -4.3186666e-07 -6.839462e-07 -8.9669492e-07 2.8504115e-07 -0.0065330495 0 22464800 -0.0065330501 -0.0065330501 -4.2557937e-07 -6.7349407e-07 -8.8289751e-07 2.7965347e-07 -0.0065330501 0 22464849 -0.0065330503 -0.0065330503 -4.2254576e-07 -6.6844931e-07 -8.762384e-07 2.7705044e-07 -0.0065330503 0 Loop time of 43.804 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653287979088 -0.0065330503351 -0.0065330503408 Force two-norm initial, final = 3.28894e-05 2.38664e-06 Force max component initial, final = 3.18402e-05 3.47977e-07 Final line search alpha, max atom move = 1 3.47977e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.781 | 39.781 | 39.781 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85515 | 0.85515 | 0.85515 | 0.0 | 1.95 Output | 0.0031333 | 0.0031333 | 0.0031333 | 0.0 | 0.01 Modify | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.25 Other | | 3.057 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22464849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22464849 -0.0065355883 -0.0065355883 -0.0038749664 0.0016478256 0.00024307106 -0.013515796 -0.0065355883 0 22464900 -0.0065356 -0.0065356 -6.8449215e-06 0.00012296074 4.4264697e-05 -0.0001877602 -0.0065356 0 22465000 -0.0065356073 -0.0065356073 -3.7134361e-06 -4.4431322e-06 -7.2011597e-06 5.0398358e-07 -0.0065356073 0 22465100 -0.0065356143 -0.0065356143 -3.6131331e-06 -4.4915868e-06 -6.9776082e-06 6.297957e-07 -0.0065356143 0 22465200 -0.006535621 -0.006535621 -3.5165351e-06 -4.3937206e-06 -6.8267514e-06 6.7086681e-07 -0.006535621 0 22465300 -0.0065356275 -0.0065356275 -3.4232751e-06 -4.2980006e-06 -6.6798168e-06 7.0799204e-07 -0.0065356275 0 22465400 -0.0065356337 -0.0065356337 -3.3332134e-06 -4.2046789e-06 -6.5364322e-06 7.4147094e-07 -0.0065356337 0 22465500 -0.0065356397 -0.0065356397 -3.2462171e-06 -4.1136914e-06 -6.3965087e-06 7.7154872e-07 -0.0065356397 0 22465600 -0.0065356454 -0.0065356454 -3.1621599e-06 -4.024975e-06 -6.2599601e-06 7.9845538e-07 -0.0065356454 0 22465700 -0.0065356509 -0.0065356509 -3.0809215e-06 -3.9384685e-06 -6.1267028e-06 8.2240681e-07 -0.0065356509 0 22465800 -0.0065356562 -0.0065356562 -3.0023873e-06 -3.8541125e-06 -5.9966549e-06 8.4360546e-07 -0.0065356562 0 22465900 -0.0065356613 -0.0065356613 -2.9264483e-06 -3.7718494e-06 -5.8697368e-06 8.6224128e-07 -0.0065356613 0 22466000 -0.0065356662 -0.0065356662 -2.8530006e-06 -3.6916233e-06 -5.7458709e-06 8.7849243e-07 -0.0065356662 0 22466100 -0.006535671 -0.006535671 -2.7819451e-06 -3.6133799e-06 -5.6249813e-06 8.9252599e-07 -0.006535671 0 22466200 -0.0065356755 -0.0065356755 -2.7131874e-06 -3.5370666e-06 -5.5069941e-06 9.0449864e-07 -0.0065356755 0 22466300 -0.0065356799 -0.0065356799 -2.6466374e-06 -3.4626321e-06 -5.3918374e-06 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0 22474400 -0.0065360529 -0.0065360529 -6.0922225e-07 -8.6764622e-07 -1.3468686e-06 3.8684804e-07 -0.0065360529 0 22474500 -0.0065360537 -0.0065360537 -6.0055687e-07 -8.5528309e-07 -1.3275221e-06 3.8113458e-07 -0.0065360537 0 22474600 -0.0065360545 -0.0065360545 -5.9206734e-07 -8.4316163e-07 -1.3085551e-06 3.7551471e-07 -0.0065360545 0 22474700 -0.0065360553 -0.0065360553 -5.8374926e-07 -8.3127624e-07 -1.2899588e-06 3.6998722e-07 -0.0065360553 0 22474800 -0.006536056 -0.006536056 -5.7559836e-07 -8.1962146e-07 -1.2717245e-06 3.6455089e-07 -0.006536056 0 22474849 -0.0065360564 -0.0065360564 -5.7166419e-07 -8.1399317e-07 -1.2629194e-06 3.6191997e-07 -0.0065360564 0 Loop time of 43.7441 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653558828432 -0.00653605639679 -0.0065360564043 Force two-norm initial, final = 3.71279e-05 2.74105e-06 Force max component initial, final = 3.58115e-05 5.56251e-07 Final line search alpha, max atom move = 1 5.56251e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 39.602 | 39.602 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89266 | 0.89266 | 0.89266 | 0.0 | 2.04 Output | 0.0031126 | 0.0031126 | 0.0031126 | 0.0 | 0.01 Modify | 0.010394 | 0.010394 | 0.010394 | 0.0 | 0.02 Other | | 3.236 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22474849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22474849 -0.0065392604 -0.0065392604 -0.0048304036 0.0015139821 0.00010205551 -0.016107249 -0.0065392604 0 22474900 -0.0065392768 -0.0065392768 -8.160925e-06 0.0001412059 5.7287617e-05 -0.00022297629 -0.0065392768 0 22475000 -0.0065392871 -0.0065392871 -4.3712117e-06 -4.1717588e-06 -8.5298007e-06 -4.1207563e-07 -0.0065392871 0 22475100 -0.0065392969 -0.0065392969 -4.2556281e-06 -4.2461007e-06 -8.2902572e-06 -2.3052651e-07 -0.0065392969 0 22475200 -0.0065393065 -0.0065393065 -4.1442818e-06 -4.1582439e-06 -8.1225358e-06 -1.5206565e-07 -0.0065393065 0 22475300 -0.0065393156 -0.0065393156 -4.036765e-06 -4.0722013e-06 -7.9589012e-06 -7.9192673e-08 -0.0065393156 0 22475400 -0.0065393244 -0.0065393244 -3.9329179e-06 -3.9882582e-06 -7.7989686e-06 -1.1526742e-08 -0.0065393244 0 22475500 -0.0065393329 -0.0065393329 -3.8325881e-06 -3.906358e-06 -7.6426525e-06 5.12461e-08 -0.0065393329 0 22475600 -0.0065393411 -0.0065393411 -3.7356311e-06 -3.8264451e-06 -7.4898698e-06 1.0942168e-07 -0.0065393411 0 22475700 -0.006539349 -0.006539349 -3.6419089e-06 -3.7484658e-06 -7.3405396e-06 1.6327874e-07 -0.006539349 0 22475800 -0.0065393565 -0.0065393565 -3.5512903e-06 -3.6723682e-06 -7.1945827e-06 2.1307989e-07 -0.0065393565 0 22475900 -0.0065393639 -0.0065393639 -3.4636503e-06 -3.5981017e-06 -7.0519218e-06 2.5907257e-07 -0.0065393639 0 22476000 -0.0065393709 -0.0065393709 -3.3788697e-06 -3.5256176e-06 -6.9124814e-06 3.0148992e-07 -0.0065393709 0 22476100 -0.0065393778 -0.0065393778 -3.2968349e-06 -3.4548687e-06 -6.7761875e-06 3.4055159e-07 -0.0065393778 0 22476200 -0.0065393843 -0.0065393843 -3.2174375e-06 -3.3858091e-06 -6.642968e-06 3.764645e-07 -0.0065393843 0 22476300 -0.0065393907 -0.0065393907 -3.1405744e-06 -3.3183943e-06 -6.5127524e-06 4.094236e-07 -0.0065393907 0 22476400 -0.0065393969 -0.0065393969 -3.0661468e-06 -3.2525814e-06 -6.3854716e-06 4.3961253e-07 -0.0065393969 0 22476500 -0.0065394028 -0.0065394028 -2.9940608e-06 -3.1883284e-06 -6.2610582e-06 4.6720425e-07 -0.0065394028 0 22476600 -0.0065394086 -0.0065394086 -2.9242264e-06 -3.1255948e-06 -6.1394462e-06 4.9236172e-07 -0.0065394086 0 22476700 -0.0065394141 -0.0065394141 -2.856558e-06 -3.0643412e-06 -6.0205712e-06 5.1523838e-07 -0.0065394141 0 22476800 -0.0065394195 -0.0065394195 -2.7909736e-06 -3.0045293e-06 -5.9043701e-06 5.3597876e-07 -0.0065394195 0 22476900 -0.0065394247 -0.0065394247 -2.7273949e-06 -2.9461221e-06 -5.7907814e-06 5.5471896e-07 -0.0065394247 0 22477000 -0.0065394298 -0.0065394298 -2.665747e-06 -2.8890834e-06 -5.6797447e-06 5.7158716e-07 -0.0065394298 0 22477100 -0.0065394347 -0.0065394347 -2.6059584e-06 -2.8333782e-06 -5.5712011e-06 5.8670399e-07 -0.0065394347 0 22477200 -0.0065394394 -0.0065394394 -2.5479608e-06 -2.7789724e-06 -5.465093e-06 6.0018308e-07 -0.0065394394 0 22477300 -0.006539444 -0.006539444 -2.4916886e-06 -2.7258329e-06 -5.3613641e-06 6.1213139e-07 -0.006539444 0 22477400 -0.0065394485 -0.0065394485 -2.4370791e-06 -2.6739275e-06 -5.2599593e-06 6.2264955e-07 -0.0065394485 0 22477500 -0.0065394529 -0.0065394529 -2.3840725e-06 -2.623225e-06 -5.1608248e-06 6.3183232e-07 -0.0065394529 0 22477600 -0.0065394571 -0.0065394571 -2.3326112e-06 -2.5736948e-06 -5.0639078e-06 6.3976886e-07 -0.0065394571 0 22477700 -0.0065394612 -0.0065394612 -2.2826404e-06 -2.5253074e-06 -4.9691569e-06 6.4654305e-07 -0.0065394612 0 22477800 -0.0065394652 -0.0065394652 -2.2341073e-06 -2.478034e-06 -4.8765219e-06 6.5223383e-07 -0.0065394652 0 22477900 -0.006539469 -0.006539469 -2.1869615e-06 -2.4318465e-06 -4.7859534e-06 6.5691543e-07 -0.006539469 0 22478000 -0.0065394728 -0.0065394728 -2.1411545e-06 -2.3867177e-06 -4.6974035e-06 6.6065766e-07 -0.0065394728 0 22478100 -0.0065394765 -0.0065394765 -2.09664e-06 -2.3426212e-06 -4.6108251e-06 6.6352622e-07 -0.0065394765 0 22478200 -0.00653948 -0.00653948 -2.0533735e-06 -2.299531e-06 -4.5261723e-06 6.6558283e-07 -0.00653948 0 22478300 -0.0065394835 -0.0065394835 -2.0113122e-06 -2.257422e-06 -4.4434001e-06 6.6688552e-07 -0.0065394835 0 22478400 -0.0065394869 -0.0065394869 -1.9704152e-06 -2.2162698e-06 -4.3624646e-06 6.6748884e-07 -0.0065394869 0 22478500 -0.0065394902 -0.0065394902 -1.9306432e-06 -2.1760506e-06 -4.283323e-06 6.6744404e-07 -0.0065394902 0 22478600 -0.0065394934 -0.0065394934 -1.8919584e-06 -2.1367411e-06 -4.2059333e-06 6.6679929e-07 -0.0065394934 0 22478700 -0.0065394965 -0.0065394965 -1.8543245e-06 -2.0983189e-06 -4.1302545e-06 6.6559979e-07 -0.0065394965 0 22478800 -0.0065394996 -0.0065394996 -1.8177068e-06 -2.0607618e-06 -4.0562466e-06 6.6388806e-07 -0.0065394996 0 22478900 -0.0065395025 -0.0065395025 -1.7820717e-06 -2.0240486e-06 -3.9838705e-06 6.6170395e-07 -0.0065395025 0 22479000 -0.0065395054 -0.0065395054 -1.7473872e-06 -1.9881584e-06 -3.9130879e-06 6.5908487e-07 -0.0065395054 0 22479100 -0.0065395083 -0.0065395083 -1.7136221e-06 -1.9530709e-06 -3.8438615e-06 6.5606595e-07 -0.0065395083 0 22479200 -0.0065395111 -0.0065395111 -1.6807469e-06 -1.9187662e-06 -3.7761548e-06 6.5268015e-07 -0.0065395111 0 22479300 -0.0065395138 -0.0065395138 -1.648733e-06 -1.8852252e-06 -3.7099321e-06 6.4895836e-07 -0.0065395138 0 22479400 -0.0065395164 -0.0065395164 -1.6175527e-06 -1.852429e-06 -3.6451585e-06 6.4492952e-07 -0.0065395164 0 22479500 -0.006539519 -0.006539519 -1.5871796e-06 -1.8203595e-06 -3.5818001e-06 6.4062078e-07 -0.006539519 0 22479600 -0.0065395215 -0.0065395215 -1.5575883e-06 -1.7889987e-06 -3.5198237e-06 6.3605759e-07 -0.0065395215 0 22479700 -0.006539524 -0.006539524 -1.5287541e-06 -1.7583293e-06 -3.4591967e-06 6.3126372e-07 -0.006539524 0 22479800 -0.0065395264 -0.0065395264 -1.5006535e-06 -1.7283345e-06 -3.3998874e-06 6.262615e-07 -0.0065395264 0 22479900 -0.0065395288 -0.0065395288 -1.4732636e-06 -1.6989977e-06 -3.3418649e-06 6.2107178e-07 -0.0065395288 0 22480000 -0.0065395311 -0.0065395311 -1.4465626e-06 -1.6703029e-06 -3.2850989e-06 6.1571404e-07 -0.0065395311 0 22480100 -0.0065395334 -0.0065395334 -1.4205293e-06 -1.6422345e-06 -3.2295599e-06 6.1020655e-07 -0.0065395334 0 22480200 -0.0065395356 -0.0065395356 -1.3951433e-06 -1.6147772e-06 -3.175219e-06 6.0456633e-07 -0.0065395356 0 22480300 -0.0065395378 -0.0065395378 -1.370385e-06 -1.5879162e-06 -3.1220481e-06 5.9880929e-07 -0.0065395378 0 22480400 -0.0065395399 -0.0065395399 -1.3462354e-06 -1.561637e-06 -3.0700195e-06 5.9295031e-07 -0.0065395399 0 22480500 -0.006539542 -0.006539542 -1.3226763e-06 -1.5359256e-06 -3.0191066e-06 5.8700321e-07 -0.006539542 0 22480600 -0.0065395441 -0.0065395441 -1.2996901e-06 -1.5107681e-06 -2.969283e-06 5.8098093e-07 -0.0065395441 0 22480700 -0.0065395461 -0.0065395461 -1.2772596e-06 -1.4861511e-06 -2.9205232e-06 5.7489549e-07 -0.0065395461 0 22480800 -0.0065395481 -0.0065395481 -1.2553686e-06 -1.4620617e-06 -2.8728021e-06 5.6875811e-07 -0.0065395481 0 22480900 -0.00653955 -0.00653955 -1.2340011e-06 -1.4384871e-06 -2.8260954e-06 5.625792e-07 -0.00653955 0 22481000 -0.0065395519 -0.0065395519 -1.2131419e-06 -1.4154148e-06 -2.7803792e-06 5.5636843e-07 -0.0065395519 0 22481100 -0.0065395538 -0.0065395538 -1.1927761e-06 -1.3928329e-06 -2.7356302e-06 5.5013481e-07 -0.0065395538 0 22481200 -0.0065395556 -0.0065395556 -1.1728895e-06 -1.3707295e-06 -2.6918257e-06 5.4388668e-07 -0.0065395556 0 22481300 -0.0065395574 -0.0065395574 -1.1534684e-06 -1.3490932e-06 -2.6489437e-06 5.3763179e-07 -0.0065395574 0 22481400 -0.0065395592 -0.0065395592 -1.1344993e-06 -1.3279127e-06 -2.6069624e-06 5.3137726e-07 -0.0065395592 0 22481500 -0.006539561 -0.006539561 -1.1159694e-06 -1.3071772e-06 -2.5658607e-06 5.2512975e-07 -0.006539561 0 22481600 -0.0065395627 -0.0065395627 -1.0978662e-06 -1.286876e-06 -2.5256181e-06 5.1889535e-07 -0.0065395627 0 22481700 -0.0065395643 -0.0065395643 -1.0801778e-06 -1.2669987e-06 -2.4862143e-06 5.126797e-07 -0.0065395643 0 22481800 -0.006539566 -0.006539566 -1.0628924e-06 -1.2475353e-06 -2.4476298e-06 5.0648799e-07 -0.006539566 0 22481900 -0.0065395676 -0.0065395676 -1.0459988e-06 -1.2284759e-06 -2.4098454e-06 5.0032503e-07 -0.0065395676 0 22482000 -0.0065395692 -0.0065395692 -1.0294861e-06 -1.2098109e-06 -2.3728425e-06 4.9419516e-07 -0.0065395692 0 22482100 -0.0065395708 -0.0065395708 -1.0133437e-06 -1.1915309e-06 -2.3366026e-06 4.8810241e-07 -0.0065395708 0 22482200 -0.0065395723 -0.0065395723 -9.9756152e-07 -1.1736269e-06 -2.3011081e-06 4.8205045e-07 -0.0065395723 0 22482300 -0.0065395739 -0.0065395739 -9.8212961e-07 -1.1560899e-06 -2.2663416e-06 4.7604261e-07 -0.0065395739 0 22482400 -0.0065395754 -0.0065395754 -9.6703841e-07 -1.1389112e-06 -2.232286e-06 4.7008196e-07 -0.0065395754 0 22482500 -0.0065395768 -0.0065395768 -9.522787e-07 -1.1220824e-06 -2.1989249e-06 4.6417122e-07 -0.0065395768 0 22482600 -0.0065395783 -0.0065395783 -9.3784148e-07 -1.1055953e-06 -2.1662421e-06 4.583129e-07 -0.0065395783 0 22482700 -0.0065395797 -0.0065395797 -9.2371808e-07 -1.0894418e-06 -2.1342217e-06 4.5250926e-07 -0.0065395797 0 22482800 -0.0065395811 -0.0065395811 -9.0990011e-07 -1.073614e-06 -2.1028485e-06 4.4676227e-07 -0.0065395811 0 22482900 -0.0065395825 -0.0065395825 -8.9637941e-07 -1.0581045e-06 -2.0721075e-06 4.4107376e-07 -0.0065395825 0 22483000 -0.0065395839 -0.0065395839 -8.8314808e-07 -1.0429056e-06 -2.041984e-06 4.3544531e-07 -0.0065395839 0 22483100 -0.0065395852 -0.0065395852 -8.7019848e-07 -1.0280101e-06 -2.0124636e-06 4.2987831e-07 -0.0065395852 0 22483200 -0.0065395866 -0.0065395866 -8.5752319e-07 -1.013411e-06 -1.9835325e-06 4.24374e-07 -0.0065395866 0 22483300 -0.0065395879 -0.0065395879 -8.4511503e-07 -9.9910142e-07 -1.9551771e-06 4.1893341e-07 -0.0065395879 0 22483400 -0.0065395892 -0.0065395892 -8.3296702e-07 -9.8507451e-07 -1.927384e-06 4.1355748e-07 -0.0065395892 0 22483500 -0.0065395905 -0.0065395905 -8.2107241e-07 -9.7132377e-07 -1.9001404e-06 4.0824694e-07 -0.0065395905 0 22483600 -0.0065395917 -0.0065395917 -8.0942464e-07 -9.578428e-07 -1.8734335e-06 4.0300244e-07 -0.0065395917 0 22483700 -0.0065395929 -0.0065395929 -7.9801735e-07 -9.4462535e-07 -1.8472512e-06 3.9782446e-07 -0.0065395929 0 22483800 -0.0065395942 -0.0065395942 -7.8684439e-07 -9.3166536e-07 -1.8215812e-06 3.9271341e-07 -0.0065395942 0 22483900 -0.0065395954 -0.0065395954 -7.7589974e-07 -9.1895685e-07 -1.796412e-06 3.8766958e-07 -0.0065395954 0 22484000 -0.0065395966 -0.0065395966 -7.6517763e-07 -9.0649407e-07 -1.7717319e-06 3.8269312e-07 -0.0065395966 0 22484100 -0.0065395977 -0.0065395977 -7.5467241e-07 -8.9427139e-07 -1.74753e-06 3.7778413e-07 -0.0065395977 0 22484200 -0.0065395989 -0.0065395989 -7.4437861e-07 -8.8228327e-07 -1.7237952e-06 3.7294263e-07 -0.0065395989 0 22484300 -0.0065396 -0.0065396 -7.3429093e-07 -8.7052438e-07 -1.7005169e-06 3.6816852e-07 -0.0065396 0 22484400 -0.0065396012 -0.0065396012 -7.244042e-07 -8.5898948e-07 -1.6776848e-06 3.6346169e-07 -0.0065396012 0 22484500 -0.0065396023 -0.0065396023 -7.1471342e-07 -8.4767345e-07 -1.6552887e-06 3.588219e-07 -0.0065396023 0 22484600 -0.0065396034 -0.0065396034 -7.0521374e-07 -8.3657132e-07 -1.6333188e-06 3.5424887e-07 -0.0065396034 0 22484700 -0.0065396045 -0.0065396045 -6.9590042e-07 -8.2567825e-07 -1.6117653e-06 3.497423e-07 -0.0065396045 0 22484800 -0.0065396055 -0.0065396055 -6.8676888e-07 -8.1498948e-07 -1.5906189e-06 3.4530177e-07 -0.0065396055 0 22484849 -0.0065396061 -0.0065396061 -6.8235944e-07 -8.0982518e-07 -1.580403e-06 3.431499e-07 -0.0065396061 0 Loop time of 43.8665 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653926043145 -0.00653960605183 -0.00653960606242 Force two-norm initial, final = 4.40815e-05 3.25492e-06 Force max component initial, final = 4.26619e-05 7.4082e-07 Final line search alpha, max atom move = 1 7.4082e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.234 | 39.234 | 39.234 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0919 | 1.0919 | 1.0919 | 0.0 | 2.49 Output | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 0.01 Modify | 0.051389 | 0.051389 | 0.051389 | 0.0 | 0.12 Other | | 3.486 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22484849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22484849 -0.006543093 -0.006543093 -0.0051918117 0.0018771875 0.00015990746 -0.01761253 -0.006543093 0 22484900 -0.006543113 -0.006543113 -8.7816321e-06 0.00016357369 5.9163788e-05 -0.00024908238 -0.006543113 0 22485000 -0.006543126 -0.006543126 -4.771054e-06 -3.26645e-06 -9.5730197e-06 -1.4736922e-06 -0.006543126 0 22485100 -0.0065431386 -0.0065431386 -4.6465528e-06 -3.3953112e-06 -9.30147e-06 -1.2428771e-06 -0.0065431386 0 22485200 -0.0065431507 -0.0065431507 -4.5266197e-06 -3.3267077e-06 -9.1226788e-06 -1.1304727e-06 -0.0065431507 0 22485300 -0.0065431624 -0.0065431624 -4.410822e-06 -3.2594096e-06 -8.9480902e-06 -1.0249663e-06 -0.0065431624 0 22485400 -0.0065431737 -0.0065431737 -4.2989863e-06 -3.1937912e-06 -8.7772524e-06 -9.2591543e-07 -0.0065431737 0 22485500 -0.0065431845 -0.0065431845 -4.1909479e-06 -3.1298036e-06 -8.6100835e-06 -8.3295648e-07 -0.0065431845 0 22485600 -0.006543195 -0.006543195 -4.0865498e-06 -3.0673988e-06 -8.4465046e-06 -7.4574606e-07 -0.006543195 0 22485700 -0.0065432051 -0.0065432051 -3.9856429e-06 -3.0065304e-06 -8.2864385e-06 -6.6395972e-07 -0.0065432051 0 22485800 -0.0065432149 -0.0065432149 -3.8880848e-06 -2.947154e-06 -8.1298097e-06 -5.8729088e-07 -0.0065432149 0 22485900 -0.0065432244 -0.0065432244 -3.7937402e-06 -2.8892265e-06 -7.9765442e-06 -5.1544994e-07 -0.0065432244 0 22486000 -0.0065432335 -0.0065432335 -3.7024798e-06 -2.8327066e-06 -7.8265697e-06 -4.4816327e-07 -0.0065432335 0 22486100 -0.0065432424 -0.0065432424 -3.6141806e-06 -2.7775543e-06 -7.6798153e-06 -3.8517229e-07 -0.0065432424 0 22486200 -0.0065432509 -0.0065432509 -3.5287252e-06 -2.7237311e-06 -7.5362118e-06 -3.2623275e-07 -0.0065432509 0 22486300 -0.0065432592 -0.0065432592 -3.4460017e-06 -2.6712e-06 -7.3956912e-06 -2.711138e-07 -0.0065432592 0 22486400 -0.0065432672 -0.0065432672 -3.3659031e-06 -2.6199248e-06 -7.2581871e-06 -2.1959738e-07 -0.0065432672 0 22486500 -0.006543275 -0.006543275 -3.2883276e-06 -2.569871e-06 -7.1236343e-06 -1.7147741e-07 -0.006543275 0 22486600 -0.0065432825 -0.0065432825 -3.2131778e-06 -2.5210051e-06 -6.9919692e-06 -1.2655922e-07 -0.0065432825 0 22486700 -0.0065432898 -0.0065432898 -3.1403609e-06 -2.4732946e-06 -6.8631292e-06 -8.4658851e-08 -0.0065432898 0 22486800 -0.0065432969 -0.0065432969 -3.0697879e-06 -2.4267081e-06 -6.7370532e-06 -4.5602497e-08 -0.0065432969 0 22486900 -0.0065433038 -0.0065433038 -3.0013742e-06 -2.3812155e-06 -6.6136812e-06 -9.2259598e-09 -0.0065433038 0 22487000 -0.0065433104 -0.0065433104 -2.9350387e-06 -2.3367872e-06 -6.4929547e-06 2.4625913e-08 -0.0065433104 0 22487100 -0.0065433169 -0.0065433169 -2.8707038e-06 -2.2933949e-06 -6.3748161e-06 5.6099688e-08 -0.0065433169 0 22487200 -0.0065433232 -0.0065433232 -2.8082954e-06 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-0.0065434706 -1.4151258e-06 -1.2199977e-06 -3.391846e-06 3.6646631e-07 -0.0065434706 0 22490900 -0.0065434733 -0.0065434733 -1.3919921e-06 -1.2013603e-06 -3.3392792e-06 3.6466309e-07 -0.0065434733 0 22491000 -0.006543476 -0.006543476 -1.3694016e-06 -1.1831097e-06 -3.2877894e-06 3.6269421e-07 -0.006543476 0 22491100 -0.0065434786 -0.0065434786 -1.3473385e-06 -1.1652367e-06 -3.2373526e-06 3.6057369e-07 -0.0065434786 0 22491200 -0.0065434811 -0.0065434811 -1.3257875e-06 -1.1477324e-06 -3.1879449e-06 3.5831463e-07 -0.0065434811 0 22491300 -0.0065434837 -0.0065434837 -1.3047339e-06 -1.1305879e-06 -3.1395433e-06 3.5592939e-07 -0.0065434837 0 22491400 -0.0065434862 -0.0065434862 -1.2841635e-06 -1.1137949e-06 -3.092125e-06 3.5342951e-07 -0.0065434862 0 22491500 -0.0065434886 -0.0065434886 -1.2640624e-06 -1.0973451e-06 -3.0456679e-06 3.5082588e-07 -0.0065434886 0 22491600 -0.006543491 -0.006543491 -1.2444173e-06 -1.0812302e-06 -3.0001504e-06 3.4812867e-07 -0.006543491 0 22491700 -0.0065434934 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-0.0065435457 -8.3705261e-07 -7.3886046e-07 -2.0330759e-06 2.6077854e-07 -0.0065435457 0 22494500 -0.0065435474 -0.0065435474 -8.2640977e-07 -7.2971877e-07 -2.0073021e-06 2.5779153e-07 -0.0065435474 0 22494600 -0.0065435489 -0.0065435489 -8.1597203e-07 -7.2074447e-07 -1.9820057e-06 2.5483406e-07 -0.0065435489 0 22494700 -0.0065435505 -0.0065435505 -8.0573437e-07 -7.1193386e-07 -1.9571762e-06 2.5190699e-07 -0.0065435505 0 22494800 -0.006543552 -0.006543552 -7.9569191e-07 -7.0328332e-07 -1.9328035e-06 2.4901108e-07 -0.006543552 0 22494849 -0.0065435528 -0.0065435528 -7.9084093e-07 -6.9910192e-07 -1.9210245e-06 2.4760366e-07 -0.0065435528 0 Loop time of 43.8168 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654309296115 -0.00654355277944 -0.00654355279472 Force two-norm initial, final = 4.83136e-05 3.90885e-06 Force max component initial, final = 4.66285e-05 9.2555e-07 Final line search alpha, max atom move = 1 9.2555e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.423 | 39.423 | 39.423 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98565 | 0.98565 | 0.98565 | 0.0 | 2.25 Output | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.04 Modify | 0.030871 | 0.030871 | 0.030871 | 0.0 | 0.07 Other | | 3.358 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22494849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22494849 -0.0065474663 -0.0065474663 -0.0057459294 0.0012343946 0.0003423909 -0.018814574 -0.0065474663 0 22494900 -0.0065474895 -0.0065474895 -9.334234e-06 0.00015351531 8.421698e-05 -0.00026573499 -0.0065474895 0 22495000 -0.0065475054 -0.0065475054 -5.0348798e-06 -2.0556868e-06 -1.0394269e-05 -2.6546833e-06 -0.0065475054 0 22495100 -0.0065475208 -0.0065475208 -4.9046815e-06 -2.1646056e-06 -1.0167617e-05 -2.3818221e-06 -0.0065475208 0 22495200 -0.0065475357 -0.0065475357 -4.7792392e-06 -2.1195163e-06 -9.9812349e-06 -2.2369664e-06 -0.0065475357 0 22495300 -0.0065475501 -0.0065475501 -4.6581466e-06 -2.0754121e-06 -9.7988965e-06 -2.1001313e-06 -0.0065475501 0 22495400 -0.006547564 -0.006547564 -4.5412209e-06 -2.0325441e-06 -9.6202872e-06 -1.9708315e-06 -0.006547564 0 22495500 -0.0065475774 -0.0065475774 -4.4282883e-06 -1.9908689e-06 -9.4453309e-06 -1.848665e-06 -0.0065475774 0 22495600 -0.0065475904 -0.0065475904 -4.3191831e-06 -1.9503444e-06 -9.2739538e-06 -1.7332513e-06 -0.0065475904 0 22495700 -0.006547603 -0.006547603 -4.2137479e-06 -1.9109303e-06 -9.1060835e-06 -1.6242299e-06 -0.006547603 0 22495800 -0.0065476152 -0.0065476152 -4.1118323e-06 -1.8725881e-06 -8.9416491e-06 -1.5212598e-06 -0.0065476152 0 22495900 -0.006547627 -0.006547627 -4.0132934e-06 -1.8352811e-06 -8.7805813e-06 -1.4240179e-06 -0.006547627 0 22496000 -0.0065476384 -0.0065476384 -3.9179948e-06 -1.7989741e-06 -8.622812e-06 -1.3321982e-06 -0.0065476384 0 22496100 -0.0065476494 -0.0065476494 -3.8258063e-06 -1.7636333e-06 -8.4682745e-06 -1.2455111e-06 -0.0065476494 0 22496200 -0.0065476601 -0.0065476601 -3.7366041e-06 -1.7292266e-06 -8.3169035e-06 -1.1636822e-06 -0.0065476601 0 22496300 -0.0065476705 -0.0065476705 -3.6502698e-06 -1.6957229e-06 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-0.0065482809 0 22504400 -0.0065482832 -0.0065482832 -9.5147364e-07 -5.0661246e-07 -2.4242779e-06 7.6469478e-08 -0.0065482832 0 22504500 -0.0065482856 -0.0065482856 -9.3993783e-07 -5.0077622e-07 -2.3947964e-06 7.5759171e-08 -0.0065482856 0 22504600 -0.0065482878 -0.0065482878 -9.2861984e-07 -4.9504302e-07 -2.3658464e-06 7.5029871e-08 -0.0065482878 0 22504700 -0.0065482901 -0.0065482901 -9.1751436e-07 -4.8941058e-07 -2.3374164e-06 7.428393e-08 -0.0065482901 0 22504800 -0.0065482923 -0.0065482923 -9.0661626e-07 -4.8387671e-07 -2.3094956e-06 7.3523501e-08 -0.0065482923 0 22504849 -0.0065482934 -0.0065482934 -9.0135038e-07 -4.8120044e-07 -2.295997e-06 7.3146248e-08 -0.0065482934 0 Loop time of 43.5633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654746631839 -0.00654829341029 -0.00654829343242 Force two-norm initial, final = 5.15267e-05 4.70404e-06 Force max component initial, final = 4.97874e-05 1.12637e-06 Final line search alpha, max atom move = 1 1.12637e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1249 | 1.1249 | 1.1249 | 0.0 | 2.58 Output | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.10 Modify | 0.092072 | 0.092072 | 0.092072 | 0.0 | 0.21 Other | | 3.07 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22504849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22504849 -0.0065524345 -0.0065524345 -0.0059841171 0.00085974958 0.00059882451 -0.019410925 -0.0065524345 0 22504900 -0.0065524598 -0.0065524598 -9.4044555e-06 0.00014594788 0.00010240097 -0.00027656221 -0.0065524598 0 22505000 -0.0065524784 -0.0065524784 -5.0595003e-06 -4.9655922e-07 -1.0894792e-05 -3.78715e-06 -0.0065524784 0 22505100 -0.0065524963 -0.0065524963 -4.9298945e-06 -6.0079345e-07 -1.0705126e-05 -3.4837641e-06 -0.0065524963 0 22505200 -0.0065525137 -0.0065525137 -4.8050042e-06 -5.8279126e-07 -1.051699e-05 -3.3152313e-06 -0.0065525137 0 22505300 -0.0065525305 -0.0065525305 -4.6844749e-06 -5.654014e-07 -1.0332681e-05 -3.155342e-06 -0.0065525305 0 22505400 -0.0065525468 -0.0065525468 -4.568123e-06 -5.4878569e-07 -1.0151989e-05 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-1.3714958e-07 -2.6715109e-06 -1.8749941e-07 -0.0065531425 0 22514400 -0.0065531455 -0.0065531455 -9.8727296e-07 -1.3601986e-07 -2.6401271e-06 -1.8567195e-07 -0.0065531455 0 22514500 -0.0065531485 -0.0065531485 -9.7603828e-07 -1.3490746e-07 -2.6093001e-06 -1.8390724e-07 -0.0065531485 0 22514600 -0.0065531515 -0.0065531515 -9.6501071e-07 -1.3381189e-07 -2.5790184e-06 -1.8220184e-07 -0.0065531515 0 22514700 -0.0065531544 -0.0065531544 -9.5418525e-07 -1.3273269e-07 -2.5492706e-06 -1.8055248e-07 -0.0065531544 0 22514800 -0.0065531573 -0.0065531573 -9.43557e-07 -1.3166942e-07 -2.5200455e-06 -1.7895605e-07 -0.0065531573 0 22514849 -0.0065531587 -0.0065531587 -9.3841971e-07 -1.3115411e-07 -2.5059128e-06 -1.7819223e-07 -0.0065531587 0 Loop time of 43.6906 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655243445741 -0.00655315871301 -0.00655315874174 Force two-norm initial, final = 5.32358e-05 5.35952e-06 Force max component initial, final = 5.13379e-05 1.27328e-06 Final line search alpha, max atom move = 1 1.27328e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.18 | 39.18 | 39.18 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94964 | 0.94964 | 0.94964 | 0.0 | 2.17 Output | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 0.01 Modify | 0.071665 | 0.071665 | 0.071665 | 0.0 | 0.16 Other | | 3.486 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22514849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22514849 -0.0065573578 -0.0065573578 -0.0059681933 0.00028029356 0.00099545564 -0.019180329 -0.0065573578 0 22514900 -0.0065573834 -0.0065573834 -8.9007057e-06 0.00012370125 0.00012480299 -0.00027520636 -0.0065573834 0 22515000 -0.0065574032 -0.0065574032 -4.7115376e-06 1.1254836e-06 -1.0677542e-05 -4.5825543e-06 -0.0065574032 0 22515100 -0.0065574223 -0.0065574223 -4.5913821e-06 1.0546319e-06 -1.0556677e-05 -4.2721013e-06 -0.0065574223 0 22515200 -0.0065574409 -0.0065574409 -4.4755927e-06 1.0454688e-06 -1.0375985e-05 -4.0962615e-06 -0.0065574409 0 22515300 -0.0065574589 -0.0065574589 -4.3639101e-06 1.0359851e-06 -1.0198753e-05 -3.9289624e-06 -0.0065574589 0 22515400 -0.0065574764 -0.0065574764 -4.2561595e-06 1.0261802e-06 -1.0024936e-05 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4.7798188e-07 -4.2848836e-06 -7.6305624e-07 -0.0065579928 0 22520900 -0.0065579983 -0.0065579983 -1.5016064e-06 4.7066605e-07 -4.2254692e-06 -7.5001593e-07 -0.0065579983 0 22521000 -0.0065580037 -0.0065580037 -1.4803941e-06 4.634724e-07 -4.1671825e-06 -7.374723e-07 -0.0065580037 0 22521100 -0.006558009 -0.006558009 -1.4596675e-06 4.5639967e-07 -4.1100002e-06 -7.2540197e-07 -0.006558009 0 22521200 -0.0065580143 -0.0065580143 -1.4394119e-06 4.494466e-07 -4.0538997e-06 -7.1378266e-07 -0.0065580143 0 22521300 -0.0065580194 -0.0065580194 -1.4196134e-06 4.4261189e-07 -3.9988588e-06 -7.0259318e-07 -0.0065580194 0 22521400 -0.0065580246 -0.0065580246 -1.4002583e-06 4.3589416e-07 -3.9448557e-06 -6.9181339e-07 -0.0065580246 0 22521500 -0.0065580296 -0.0065580296 -1.3813337e-06 4.2929207e-07 -3.8918689e-06 -6.814241e-07 -0.0065580296 0 22521600 -0.0065580346 -0.0065580346 -1.3628269e-06 4.2280416e-07 -3.8398777e-06 -6.714071e-07 -0.0065580346 0 22521700 -0.0065580395 -0.0065580395 -1.3447258e-06 4.1642904e-07 -3.7888613e-06 -6.6174502e-07 -0.0065580395 0 22521800 -0.0065580444 -0.0065580444 -1.3270186e-06 4.1016521e-07 -3.7387997e-06 -6.5242133e-07 -0.0065580444 0 22521900 -0.0065580492 -0.0065580492 -1.3096941e-06 4.0401121e-07 -3.6896733e-06 -6.4342035e-07 -0.0065580492 0 22522000 -0.0065580539 -0.0065580539 -1.2927414e-06 3.9796553e-07 -3.6414627e-06 -6.3472713e-07 -0.0065580539 0 22522100 -0.0065580586 -0.0065580586 -1.2761499e-06 3.9202668e-07 -3.5941489e-06 -6.2632746e-07 -0.0065580586 0 22522200 -0.0065580633 -0.0065580633 -1.2599094e-06 3.8619313e-07 -3.5477135e-06 -6.1820779e-07 -0.0065580633 0 22522300 -0.0065580678 -0.0065580678 -1.24401e-06 3.8046337e-07 -3.5021382e-06 -6.1035526e-07 -0.0065580678 0 22522400 -0.0065580724 -0.0065580724 -1.2284424e-06 3.7483584e-07 -3.4574053e-06 -6.0275762e-07 -0.0065580724 0 22522500 -0.0065580768 -0.0065580768 -1.2131972e-06 3.6930902e-07 -3.4134974e-06 -5.9540321e-07 -0.0065580768 0 22522600 -0.0065580813 -0.0065580813 -1.1982656e-06 3.638814e-07 -3.3703974e-06 -5.8828093e-07 -0.0065580813 0 22522700 -0.0065580856 -0.0065580856 -1.1836391e-06 3.5855139e-07 -3.3280886e-06 -5.8138026e-07 -0.0065580856 0 22522800 -0.00655809 -0.00655809 -1.1693094e-06 3.533175e-07 -3.2865545e-06 -5.7469114e-07 -0.00655809 0 22522900 -0.0065580942 -0.0065580942 -1.1552684e-06 3.4817817e-07 -3.2457792e-06 -5.68204e-07 -0.0065580942 0 22523000 -0.0065580985 -0.0065580985 -1.1415083e-06 3.431319e-07 -3.205747e-06 -5.6190974e-07 -0.0065580985 0 22523100 -0.0065581027 -0.0065581027 -1.1280217e-06 3.3817715e-07 -3.1664425e-06 -5.5579975e-07 -0.0065581027 0 22523200 -0.0065581068 -0.0065581068 -1.1148013e-06 3.3331241e-07 -3.1278506e-06 -5.4986575e-07 -0.0065581068 0 22523300 -0.0065581109 -0.0065581109 -1.1018401e-06 3.2853619e-07 -3.0899566e-06 -5.440999e-07 -0.0065581109 0 22523400 -0.0065581149 -0.0065581149 -1.0891313e-06 3.2384699e-07 -3.052746e-06 -5.3849476e-07 -0.0065581149 0 22523500 -0.006558119 -0.006558119 -1.0766682e-06 3.1924333e-07 -3.0162048e-06 -5.3304323e-07 -0.006558119 0 22523600 -0.0065581229 -0.0065581229 -1.0644446e-06 3.1472374e-07 -2.980319e-06 -5.2773852e-07 -0.0065581229 0 22523700 -0.0065581269 -0.0065581269 -1.0524542e-06 3.1028675e-07 -2.9450752e-06 -5.2257424e-07 -0.0065581269 0 22523800 -0.0065581308 -0.0065581308 -1.0406911e-06 3.0593094e-07 -2.91046e-06 -5.1754423e-07 -0.0065581308 0 22523900 -0.0065581346 -0.0065581346 -1.0291494e-06 3.0165487e-07 -2.8764605e-06 -5.1264268e-07 -0.0065581346 0 22524000 -0.0065581384 -0.0065581384 -1.0178236e-06 2.9745712e-07 -2.843064e-06 -5.0786402e-07 -0.0065581384 0 22524100 -0.0065581422 -0.0065581422 -1.0067083e-06 2.9333629e-07 -2.8102581e-06 -5.03203e-07 -0.0065581422 0 22524200 -0.0065581459 -0.0065581459 -9.9579803e-07 2.89291e-07 -2.7780305e-06 -4.9865456e-07 -0.0065581459 0 22524300 -0.0065581496 -0.0065581496 -9.8508783e-07 2.8531988e-07 -2.7463694e-06 -4.9421396e-07 -0.0065581496 0 22524400 -0.0065581533 -0.0065581533 -9.7457269e-07 2.8142158e-07 -2.7152631e-06 -4.8987658e-07 -0.0065581533 0 22524500 -0.0065581569 -0.0065581569 -9.6424781e-07 2.7759478e-07 -2.6847001e-06 -4.8563812e-07 -0.0065581569 0 22524600 -0.0065581605 -0.0065581605 -9.5410854e-07 2.7383813e-07 -2.6546693e-06 -4.8149443e-07 -0.0065581605 0 22524700 -0.0065581641 -0.0065581641 -9.4415035e-07 2.7015036e-07 -2.6251598e-06 -4.7744158e-07 -0.0065581641 0 22524800 -0.0065581677 -0.0065581677 -9.3436884e-07 2.6653018e-07 -2.5961609e-06 -4.7347584e-07 -0.0065581677 0 22524849 -0.0065581694 -0.0065581694 -9.2963911e-07 2.6478059e-07 -2.5821346e-06 -4.7156333e-07 -0.0065581694 0 Loop time of 43.8051 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655735781967 -0.00655816933528 -0.00655816937031 Force two-norm initial, final = 5.27341e-05 5.91828e-06 Force max component initial, final = 5.07011e-05 1.38751e-06 Final line search alpha, max atom move = 1 1.38751e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0407 | 1.0407 | 1.0407 | 0.0 | 2.38 Output | 0.0031126 | 0.0031126 | 0.0031126 | 0.0 | 0.01 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.28 Other | | 3.011 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22524849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22524849 -0.0065620979 -0.0065620979 -0.0054815659 -0.0003545233 0.0017819219 -0.017872096 -0.0065620979 0 22524900 -0.0065621214 -0.0065621214 -7.7311779e-06 8.3007753e-05 0.00015397501 -0.00026017629 -0.0065621214 0 22525000 -0.0065621406 -0.0065621406 -4.0187933e-06 2.3761763e-06 -9.556944e-06 -4.8756122e-06 -0.0065621406 0 22525100 -0.0065621592 -0.0065621592 -3.9172507e-06 2.3817807e-06 -9.5474921e-06 -4.5860406e-06 -0.0065621592 0 22525200 -0.0065621773 -0.0065621773 -3.8193682e-06 2.3505833e-06 -9.3863194e-06 -4.4223685e-06 -0.0065621773 0 22525300 -0.0065621949 -0.0065621949 -3.7250271e-06 2.3192257e-06 -9.2280037e-06 -4.2663034e-06 -0.0065621949 0 22525400 -0.0065622119 -0.0065622119 -3.634075e-06 2.2879634e-06 -9.0727611e-06 -4.1174272e-06 -0.0065622119 0 22525500 -0.0065622285 -0.0065622285 -3.5463664e-06 2.2568225e-06 -8.9205328e-06 -3.9753889e-06 -0.0065622285 0 22525600 -0.0065622447 -0.0065622447 -3.461763e-06 2.2258265e-06 -8.7712605e-06 -3.8398549e-06 -0.0065622447 0 22525700 -0.0065622604 -0.0065622604 -3.3801329e-06 2.1949969e-06 -8.6248871e-06 -3.7105084e-06 -0.0065622604 0 22525800 -0.0065622757 -0.0065622757 -3.3013505e-06 2.1643538e-06 -8.4813567e-06 -3.5870486e-06 -0.0065622757 0 22525900 -0.0065622906 -0.0065622906 -3.2252962e-06 2.1339156e-06 -8.3406146e-06 -3.4691895e-06 -0.0065622906 0 22526000 -0.0065623051 -0.0065623051 -3.1518558e-06 2.1036991e-06 -8.2026069e-06 -3.3566597e-06 -0.0065623051 0 22526100 -0.0065623192 -0.0065623192 -3.0809207e-06 2.0737198e-06 -8.0672809e-06 -3.2492009e-06 -0.0065623192 0 22526200 -0.006562333 -0.006562333 -3.0123871e-06 2.0439918e-06 -7.934585e-06 -3.1465682e-06 -0.006562333 0 22526300 -0.0065623464 -0.0065623464 -2.9461563e-06 2.014528e-06 -7.8044684e-06 -3.0485283e-06 -0.0065623464 0 22526400 -0.0065623595 -0.0065623595 -2.8821338e-06 1.98534e-06 -7.6768814e-06 -2.95486e-06 -0.0065623595 0 22526500 -0.0065623723 -0.0065623723 -2.8202297e-06 1.9564386e-06 -7.5517751e-06 -2.8653526e-06 -0.0065623723 0 22526600 -0.0065623848 -0.0065623848 -2.7603582e-06 1.9278332e-06 -7.4291016e-06 -2.7798063e-06 -0.0065623848 0 22526700 -0.006562397 -0.006562397 -2.7024374e-06 1.8995324e-06 -7.3088139e-06 -2.6980308e-06 -0.006562397 0 22526800 -0.0065624089 -0.0065624089 -2.646389e-06 1.8715439e-06 -7.1908657e-06 -2.6198453e-06 -0.0065624089 0 22526900 -0.0065624206 -0.0065624206 -2.5921384e-06 1.8438744e-06 -7.0752116e-06 -2.545078e-06 -0.0065624206 0 22527000 -0.0065624319 -0.0065624319 -2.5396143e-06 1.81653e-06 -6.9618072e-06 -2.4735656e-06 -0.0065624319 0 22527100 -0.0065624431 -0.0065624431 -2.4887486e-06 1.7895157e-06 -6.8506088e-06 -2.4051527e-06 -0.0065624431 0 22527200 -0.006562454 -0.006562454 -2.4394762e-06 1.7628363e-06 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-1.5367294e-06 1.1720421e-06 -4.4776603e-06 -1.3045702e-06 -0.0065626815 0 22530000 -0.0065626881 -0.0065626881 -1.5144149e-06 1.1547436e-06 -4.4145514e-06 -1.283437e-06 -0.0065626881 0 22530100 -0.0065626946 -0.0065626946 -1.4926513e-06 1.1377427e-06 -4.3526482e-06 -1.2630483e-06 -0.0065626946 0 22530200 -0.0065627011 -0.0065627011 -1.4714204e-06 1.1210355e-06 -4.2919261e-06 -1.2433706e-06 -0.0065627011 0 22530300 -0.0065627074 -0.0065627074 -1.450705e-06 1.1046181e-06 -4.232361e-06 -1.2243721e-06 -0.0065627074 0 22530400 -0.0065627137 -0.0065627137 -1.4304885e-06 1.0884865e-06 -4.1739293e-06 -1.2060226e-06 -0.0065627137 0 22530500 -0.0065627199 -0.0065627199 -1.4107547e-06 1.0726367e-06 -4.1166078e-06 -1.1882932e-06 -0.0065627199 0 22530600 -0.006562726 -0.006562726 -1.3914885e-06 1.0570648e-06 -4.0603737e-06 -1.1711564e-06 -0.006562726 0 22530700 -0.0065627321 -0.0065627321 -1.3726748e-06 1.0417667e-06 -4.0052048e-06 -1.1545862e-06 -0.0065627321 0 22530800 -0.006562738 -0.006562738 -1.3542995e-06 1.0267383e-06 -3.9510793e-06 -1.1385575e-06 -0.006562738 0 22530900 -0.0065627439 -0.0065627439 -1.3363488e-06 1.0119757e-06 -3.8979756e-06 -1.1230466e-06 -0.0065627439 0 22531000 -0.0065627497 -0.0065627497 -1.3188096e-06 9.9747479e-07 -3.8458728e-06 -1.1080308e-06 -0.0065627497 0 22531100 -0.0065627555 -0.0065627555 -1.3016692e-06 9.832315e-07 -3.7947504e-06 -1.0934887e-06 -0.0065627555 0 22531200 -0.0065627611 -0.0065627611 -1.2849154e-06 9.6924182e-07 -3.7445882e-06 -1.0793997e-06 -0.0065627611 0 22531300 -0.0065627667 -0.0065627667 -1.2685363e-06 9.5550173e-07 -3.6953663e-06 -1.0657442e-06 -0.0065627667 0 22531400 -0.0065627723 -0.0065627723 -1.2525206e-06 9.4200722e-07 -3.6470655e-06 -1.0525035e-06 -0.0065627723 0 22531500 -0.0065627777 -0.0065627777 -1.2368574e-06 9.2875431e-07 -3.5996668e-06 -1.0396598e-06 -0.0065627777 0 22531600 -0.0065627831 -0.0065627831 -1.2215362e-06 9.1573904e-07 -3.5531515e-06 -1.0271963e-06 -0.0065627831 0 22531700 -0.0065627885 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22533500 -0.0065628757 -0.0065628757 -9.8382952e-07 7.0855902e-07 -2.8150611e-06 -8.4498649e-07 -0.0065628757 0 22533600 -0.0065628801 -0.0065628801 -9.7362543e-07 6.9951569e-07 -2.7828414e-06 -8.375506e-07 -0.0065628801 0 22533700 -0.0065628844 -0.0065628844 -9.6361047e-07 6.9063513e-07 -2.7511917e-06 -8.302748e-07 -0.0065628844 0 22533800 -0.0065628888 -0.0065628888 -9.5377973e-07 6.8191424e-07 -2.7201004e-06 -8.2315306e-07 -0.0065628888 0 22533900 -0.006562893 -0.006562893 -9.4412849e-07 6.7335001e-07 -2.6895558e-06 -8.1617965e-07 -0.006562893 0 22534000 -0.0065628973 -0.0065628973 -9.3465214e-07 6.6493946e-07 -2.6595468e-06 -8.0934906e-07 -0.0065628973 0 22534100 -0.0065629015 -0.0065629015 -9.2534626e-07 6.5667965e-07 -2.6300624e-06 -8.0265606e-07 -0.0065629015 0 22534200 -0.0065629057 -0.0065629057 -9.1620654e-07 6.4856771e-07 -2.6010917e-06 -7.9609564e-07 -0.0065629057 0 22534300 -0.0065629098 -0.0065629098 -9.0722881e-07 6.4060078e-07 -2.5726242e-06 -7.89663e-07 -0.0065629098 0 22534400 -0.0065629139 -0.0065629139 -8.9840904e-07 6.3277609e-07 -2.5446496e-06 -7.8335357e-07 -0.0065629139 0 22534500 -0.006562918 -0.006562918 -8.8974331e-07 6.2509089e-07 -2.5171578e-06 -7.7716298e-07 -0.006562918 0 22534600 -0.006562922 -0.006562922 -8.8122785e-07 6.1754246e-07 -2.490139e-06 -7.7108706e-07 -0.006562922 0 22534700 -0.006562926 -0.006562926 -8.7285895e-07 6.101282e-07 -2.4635833e-06 -7.6512179e-07 -0.006562926 0 22534800 -0.00656293 -0.00656293 -8.6463308e-07 6.0284546e-07 -2.4374813e-06 -7.5926336e-07 -0.00656293 0 22534849 -0.0065629319 -0.0065629319 -8.6065355e-07 5.9932417e-07 -2.4248542e-06 -7.5643061e-07 -0.0065629319 0 Loop time of 43.3724 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656209793345 -0.00656293186249 -0.00656293190183 Force two-norm initial, final = 4.94896e-05 6.27151e-06 Force max component initial, final = 4.72183e-05 1.44314e-06 Final line search alpha, max atom move = 1 1.44314e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.483 | 39.483 | 39.483 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84371 | 0.84371 | 0.84371 | 0.0 | 1.95 Output | 0.0236 | 0.0236 | 0.0236 | 0.0 | 0.05 Modify | 0.063504 | 0.063504 | 0.063504 | 0.0 | 0.15 Other | | 2.959 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22534849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22534849 -0.0065662986 -0.0065662986 -0.0046096121 -0.0013023079 0.0024039979 -0.014930526 -0.0065662986 0 22534900 -0.0065663168 -0.0065663168 -6.0555589e-06 2.3018065e-05 0.00017673814 -0.00021792288 -0.0065663168 0 22535000 -0.0065663332 -0.0065663332 -3.0480738e-06 2.7902774e-06 -7.4845437e-06 -4.4499552e-06 -0.0065663332 0 22535100 -0.0065663492 -0.0065663492 -2.9725224e-06 2.9089972e-06 -7.6108416e-06 -4.2157229e-06 -0.0065663492 0 22535200 -0.0065663647 -0.0065663647 -2.8996511e-06 2.8670579e-06 -7.4818573e-06 -4.0841537e-06 -0.0065663647 0 22535300 -0.0065663799 -0.0065663799 -2.8294935e-06 2.8249599e-06 -7.354917e-06 -3.9585234e-06 -0.0065663799 0 22535400 -0.0065663946 -0.0065663946 -2.7619301e-06 2.7832684e-06 -7.2305444e-06 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-0.0065672869 -7.7103879e-07 7.7867179e-07 -2.1121116e-06 -9.7967659e-07 -0.0065672869 0 22544500 -0.006567291 -0.006567291 -7.6448057e-07 7.696702e-07 -2.0903945e-06 -9.7271742e-07 -0.006567291 0 22544600 -0.0065672951 -0.0065672951 -7.580298e-07 7.6082814e-07 -2.0690478e-06 -9.6586973e-07 -0.0065672951 0 22544700 -0.0065672992 -0.0065672992 -7.5168387e-07 7.5214244e-07 -2.048064e-06 -9.5913009e-07 -0.0065672992 0 22544800 -0.0065673033 -0.0065673033 -7.4544023e-07 7.4361e-07 -2.0274354e-06 -9.5249524e-07 -0.0065673033 0 22544849 -0.0065673053 -0.0065673053 -7.4241743e-07 7.3948411e-07 -2.0174549e-06 -9.4928147e-07 -0.0065673053 0 Loop time of 43.7032 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656629859221 -0.00656730524643 -0.0065673052868 Force two-norm initial, final = 4.21297e-05 6.35316e-06 Force max component initial, final = 3.94281e-05 1.42513e-06 Final line search alpha, max atom move = 1 1.42513e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78293 | 0.78293 | 0.78293 | 0.0 | 1.79 Output | 0.019578 | 0.019578 | 0.019578 | 0.0 | 0.04 Modify | 0.030949 | 0.030949 | 0.030949 | 0.0 | 0.07 Other | | 3.454 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22544849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22544849 -0.0065699106 -0.0065699106 -0.0035127272 -0.0024265238 0.0032313727 -0.01134303 -0.0065699106 0 22544900 -0.0065699231 -0.0065699231 -4.2070473e-06 -5.3343617e-05 0.00020596421 -0.00016524173 -0.0065699231 0 22545000 -0.0065699353 -0.0065699353 -2.01025e-06 2.1072891e-06 -4.711197e-06 -3.4268421e-06 -0.0065699353 0 22545100 -0.0065699471 -0.0065699471 -1.9640289e-06 2.3895982e-06 -5.0138502e-06 -3.2678346e-06 -0.0065699471 0 22545200 -0.0065699586 -0.0065699586 -1.9193039e-06 2.3530017e-06 -4.9286988e-06 -3.1822145e-06 -0.0065699586 0 22545300 -0.0065699699 -0.0065699699 -1.8762766e-06 2.3159423e-06 -4.8444342e-06 -3.1003379e-06 -0.0065699699 0 22545400 -0.0065699809 -0.0065699809 -1.8348703e-06 2.279385e-06 -4.7619824e-06 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22554400 -0.0065705162 -0.0065705162 -6.0218517e-07 6.30683e-07 -1.4387541e-06 -9.9848441e-07 -0.0065705162 0 22554500 -0.0065705199 -0.0065705199 -5.9792302e-07 6.2369658e-07 -1.4250873e-06 -9.9237839e-07 -0.0065705199 0 22554600 -0.0065705236 -0.0065705236 -5.9372345e-07 6.1683517e-07 -1.4116509e-06 -9.8635459e-07 -0.0065705236 0 22554700 -0.0065705273 -0.0065705273 -5.8958496e-07 6.1009619e-07 -1.3984402e-06 -9.8041083e-07 -0.0065705273 0 22554800 -0.006570531 -0.006570531 -5.8550611e-07 6.0347711e-07 -1.3854505e-06 -9.74545e-07 -0.006570531 0 22554849 -0.0065705328 -0.0065705328 -5.8352883e-07 6.0027677e-07 -1.3791647e-06 -9.7169858e-07 -0.0065705328 0 Loop time of 43.6331 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656991056971 -0.00657053271981 -0.00657053275623 Force two-norm initial, final = 3.36794e-05 6.03448e-06 Force max component initial, final = 2.99421e-05 1.29668e-06 Final line search alpha, max atom move = 1 1.29668e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.377 | 39.377 | 39.377 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1138 | 1.1138 | 1.1138 | 0.0 | 2.55 Output | 0.0030892 | 0.0030892 | 0.0030892 | 0.0 | 0.01 Modify | 0.030779 | 0.030779 | 0.030779 | 0.0 | 0.07 Other | | 3.109 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22554849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22554849 -0.0065723186 -0.0065723186 -0.0024111934 -0.0037748558 0.0039074404 -0.0073661648 -0.0065723186 0 22554900 -0.0065723264 -0.0065723264 -2.5560671e-06 -0.00013715348 0.00023351005 -0.00010402477 -0.0065723264 0 22555000 -0.0065723337 -0.0065723337 -1.1193229e-06 6.4943563e-07 -1.8870705e-06 -2.1203338e-06 -0.0065723337 0 22555100 -0.0065723409 -0.0065723409 -1.0989038e-06 1.1201182e-06 -2.3775964e-06 -2.0392333e-06 -0.0065723409 0 22555200 -0.006572348 -0.006572348 -1.0788779e-06 1.1025422e-06 -2.3390796e-06 -2.0000963e-06 -0.006572348 0 22555300 -0.006572355 -0.006572355 -1.0595891e-06 1.0838749e-06 -2.3000836e-06 -1.9625587e-06 -0.006572355 0 22555400 -0.0065723618 -0.0065723618 -1.0410043e-06 1.0655171e-06 -2.2619816e-06 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-4.6941924e-07 3.1884684e-07 -8.2228523e-07 -9.0481934e-07 -0.0065727198 0 22563600 -0.006572723 -0.006572723 -4.6664256e-07 3.1516115e-07 -8.1507557e-07 -9.0001326e-07 -0.006572723 0 22563700 -0.0065727262 -0.0065727262 -4.6390224e-07 3.1154468e-07 -8.0798744e-07 -8.9526396e-07 -0.0065727262 0 22563800 -0.0065727294 -0.0065727294 -4.6119744e-07 3.0799593e-07 -8.0101818e-07 -8.9057006e-07 -0.0065727294 0 22563900 -0.0065727325 -0.0065727325 -4.5852731e-07 3.0451345e-07 -7.9416519e-07 -8.859302e-07 -0.0065727325 0 22564000 -0.0065727356 -0.0065727356 -4.5589109e-07 3.0109578e-07 -7.8742596e-07 -8.8134311e-07 -0.0065727356 0 22564100 -0.0065727387 -0.0065727387 -4.5328799e-07 2.9774153e-07 -7.8079799e-07 -8.768075e-07 -0.0065727387 0 22564200 -0.0065727418 -0.0065727418 -4.5071727e-07 2.9444931e-07 -7.7427891e-07 -8.7232221e-07 -0.0065727418 0 22564300 -0.0065727449 -0.0065727449 -4.4817821e-07 2.9121778e-07 -7.6786634e-07 -8.6788606e-07 -0.0065727449 0 22564400 -0.0065727479 -0.0065727479 -4.456701e-07 2.8804563e-07 -7.6155799e-07 -8.6349794e-07 -0.0065727479 0 22564500 -0.006572751 -0.006572751 -4.4319227e-07 2.8493158e-07 -7.5535163e-07 -8.5915677e-07 -0.006572751 0 22564600 -0.006572754 -0.006572754 -4.4074408e-07 2.8187436e-07 -7.4924507e-07 -8.5486153e-07 -0.006572754 0 22564700 -0.006572757 -0.006572757 -4.3832488e-07 2.7887274e-07 -7.4323618e-07 -8.5061121e-07 -0.006572757 0 22564800 -0.00657276 -0.00657276 -4.3593406e-07 2.7592553e-07 -7.3732288e-07 -8.4640484e-07 -0.00657276 0 22564849 -0.0065727615 -0.0065727615 -4.3477273e-07 2.745009e-07 -7.3445963e-07 -8.4435948e-07 -0.0065727615 0 Loop time of 43.6373 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657231857723 -0.00657276144606 -0.00657276147585 Force two-norm initial, final = 2.56576e-05 5.45825e-06 Force max component initial, final = 1.94388e-05 1.09777e-06 Final line search alpha, max atom move = 1 1.09777e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.297 | 39.297 | 39.297 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1256 | 1.1256 | 1.1256 | 0.0 | 2.58 Output | 0.023439 | 0.023439 | 0.023439 | 0.0 | 0.05 Modify | 0.087806 | 0.087806 | 0.087806 | 0.0 | 0.20 Other | | 3.103 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22564849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22564849 -0.0065732283 -0.0065732283 -0.00062297708 -0.0044685161 0.0048967704 -0.0022971855 -0.0065732283 0 22564900 -0.006573233 -0.006573233 -8.2331609e-07 -0.00021571591 0.00024798935 -3.4743388e-05 -0.006573233 0 22565000 -0.0065732366 -0.0065732366 -5.2586821e-07 -6.4812511e-07 1.0045795e-07 -1.0299375e-06 -0.0065732366 0 22565100 -0.0065732402 -0.0065732402 -5.2147908e-07 -1.1233156e-08 -5.4320212e-07 -1.0100019e-06 -0.0065732402 0 22565200 -0.0065732437 -0.0065732437 -5.1679878e-07 -1.0424587e-08 -5.3816857e-07 -1.0018032e-06 -0.0065732437 0 22565300 -0.0065732472 -0.0065732472 -5.1223775e-07 -1.1389584e-08 -5.3150235e-07 -9.9382132e-07 -0.0065732472 0 22565400 -0.0065732507 -0.0065732507 -5.0779215e-07 -1.234056e-08 -5.249811e-07 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-4.2424458e-08 -2.5307847e-07 -6.3290905e-07 -0.006573492 0 22574400 -0.0065734942 -0.0065734942 -3.0820994e-07 -4.2427946e-08 -2.5171233e-07 -6.3048956e-07 -0.0065734942 0 22574500 -0.0065734964 -0.0065734964 -3.0695939e-07 -4.2428478e-08 -2.5036311e-07 -6.2808658e-07 -0.0065734964 0 22574600 -0.0065734985 -0.0065734985 -3.0571884e-07 -4.2426119e-08 -2.4903053e-07 -6.2569988e-07 -0.0065734985 0 22574700 -0.0065735007 -0.0065735007 -3.0448815e-07 -4.242095e-08 -2.4771423e-07 -6.2332927e-07 -0.0065735007 0 22574800 -0.0065735029 -0.0065735029 -3.0326717e-07 -4.2413055e-08 -2.464139e-07 -6.2097455e-07 -0.0065735029 0 22574849 -0.0065735039 -0.0065735039 -3.0267239e-07 -4.2408228e-08 -2.4578247e-07 -6.1982649e-07 -0.0065735039 0 Loop time of 43.5204 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657322825502 -0.00657350390704 -0.00657350392856 Force two-norm initial, final = 1.94671e-05 4.63834e-06 Force max component initial, final = 1.29197e-05 8.93803e-07 Final line search alpha, max atom move = 1 8.93803e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.357 | 39.357 | 39.357 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91398 | 0.91398 | 0.91398 | 0.0 | 2.10 Output | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.04 Modify | 0.05128 | 0.05128 | 0.05128 | 0.0 | 0.12 Other | | 3.178 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22574849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22574849 -0.0065728348 -0.0065728348 0.00088869362 -0.0052096893 0.0055558792 0.002319891 -0.0065728348 0 22574900 -0.0065728396 -0.0065728396 3.825816e-07 -0.00028244378 0.00025469007 2.8901455e-05 -0.0065728396 0 22575000 -0.0065728416 -0.0065728416 -2.6048032e-07 -8.0165987e-07 6.3443653e-07 -6.1421763e-07 -0.0065728416 0 22575100 -0.0065728437 -0.0065728437 -2.5977075e-07 -4.7546016e-08 -1.1250548e-07 -6.1926074e-07 -0.0065728437 0 22575200 -0.0065728457 -0.0065728457 -2.5870345e-07 -4.9810604e-08 -1.1201138e-07 -6.1428838e-07 -0.0065728457 0 22575300 -0.0065728477 -0.0065728477 -2.5766874e-07 -5.4049759e-08 -1.094749e-07 -6.0948155e-07 -0.0065728477 0 22575400 -0.0065728496 -0.0065728496 -2.5666535e-07 -5.8160165e-08 -1.0701102e-07 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-2.8481179e-08 -4.1069979e-07 -0.0065729972 0 22584400 -0.0065729987 -0.0065729987 -1.9971874e-07 -1.6149629e-07 -2.8241954e-08 -4.0941799e-07 -0.0065729987 0 22584500 -0.0065730001 -0.0065730001 -1.9918774e-07 -1.6141138e-07 -2.800756e-08 -4.081443e-07 -0.0065730001 0 22584600 -0.0065730015 -0.0065730015 -1.9865824e-07 -1.6131828e-07 -2.7777851e-08 -4.0687859e-07 -0.0065730015 0 22584700 -0.0065730029 -0.0065730029 -1.9813025e-07 -1.6121729e-07 -2.7552716e-08 -4.0562075e-07 -0.0065730029 0 22584800 -0.0065730043 -0.0065730043 -1.9760378e-07 -1.6110865e-07 -2.7332032e-08 -4.0437066e-07 -0.0065730043 0 22584849 -0.006573005 -0.006573005 -1.9734637e-07 -1.6105271e-07 -2.7225482e-08 -4.0376091e-07 -0.006573005 0 Loop time of 43.6287 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657283484003 -0.00657300500435 -0.00657300501844 Force two-norm initial, final = 2.1487e-05 3.75372e-06 Force max component initial, final = 1.46577e-05 7.00119e-07 Final line search alpha, max atom move = 1 7.00119e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.193 | 39.193 | 39.193 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97923 | 0.97923 | 0.97923 | 0.0 | 2.24 Output | 0.043935 | 0.043935 | 0.043935 | 0.0 | 0.10 Modify | 0.051225 | 0.051225 | 0.051225 | 0.0 | 0.12 Other | | 3.361 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22584849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22584849 -0.0065740533 -0.0065740533 -0.0013897068 -0.00019278058 0.00022814313 -0.0042044828 -0.0065740533 0 22584900 -0.0065740551 -0.0065740551 -1.2094188e-06 1.6959191e-05 3.9739638e-05 -6.0327085e-05 -0.0065740551 0 22585000 -0.0065740574 -0.0065740574 -3.309215e-07 -6.3273227e-07 2.9538994e-07 -6.5542216e-07 -0.0065740574 0 22585100 -0.0065740596 -0.0065740596 -3.2596746e-07 -6.0469085e-07 2.4326235e-07 -6.1647387e-07 -0.0065740596 0 22585200 -0.0065740618 -0.0065740618 -3.2122872e-07 -5.9340174e-07 2.3765715e-07 -6.0794158e-07 -0.0065740618 0 22585300 -0.006574064 -0.006574064 -3.1669254e-07 -5.8250637e-07 2.322674e-07 -5.9983865e-07 -0.006574064 0 22585400 -0.0065740662 -0.0065740662 -3.1234804e-07 -5.7191389e-07 2.26995e-07 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22594400 -0.0065742088 -0.0065742088 -1.817412e-07 -2.0224736e-07 3.4354539e-08 -3.7733077e-07 -0.0065742088 0 22594500 -0.0065742101 -0.0065742101 -1.8114641e-07 -2.0093737e-07 3.3763644e-08 -3.762655e-07 -0.0065742101 0 22594600 -0.0065742114 -0.0065742114 -1.8055676e-07 -1.9965001e-07 3.3186149e-08 -3.7520642e-07 -0.0065742114 0 22594700 -0.0065742127 -0.0065742127 -1.7997215e-07 -1.9838475e-07 3.2621692e-08 -3.741534e-07 -0.0065742127 0 22594800 -0.006574214 -0.006574214 -1.7939247e-07 -1.9714105e-07 3.2069954e-08 -3.7310632e-07 -0.006574214 0 22594849 -0.0065742146 -0.0065742146 -1.7911019e-07 -1.9653934e-07 3.1804147e-08 -3.7259539e-07 -0.0065742146 0 Loop time of 43.5953 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657405325172 -0.00657421461296 -0.00657421462589 Force two-norm initial, final = 1.21091e-05 3.59506e-06 Force max component initial, final = 1.10928e-05 6.24644e-07 Final line search alpha, max atom move = 1 6.24644e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.106 | 39.106 | 39.106 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93522 | 0.93522 | 0.93522 | 0.0 | 2.15 Output | 0.003176 | 0.003176 | 0.003176 | 0.0 | 0.01 Modify | 0.067559 | 0.067559 | 0.067559 | 0.0 | 0.15 Other | | 3.483 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22594849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22594849 -0.0065730597 -0.0065730597 0.0015126497 -0.0060037383 0.0055446502 0.0049970373 -0.0065730597 0 22594900 -0.0065730657 -0.0065730657 8.2908871e-07 -0.00032057057 0.00025442513 6.863271e-05 -0.0065730657 0 22595000 -0.0065730674 -0.0065730674 -1.6368369e-07 7.8366086e-08 2.0093837e-08 -5.8951101e-07 -0.0065730674 0 22595100 -0.006573069 -0.006573069 -1.6070796e-07 8.735281e-07 -7.6467878e-07 -5.9097319e-07 -0.006573069 0 22595200 -0.0065730706 -0.0065730706 -1.5769238e-07 8.4645703e-07 -7.4295687e-07 -5.7657731e-07 -0.0065730706 0 22595300 -0.0065730722 -0.0065730722 -1.5488254e-07 8.1794705e-07 -7.1966012e-07 -5.6293454e-07 -0.0065730722 0 22595400 -0.0065730737 -0.0065730737 -1.5226522e-07 7.9026961e-07 -6.9710285e-07 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-0.0065731648 0 22604400 -0.0065731657 -0.0065731657 -1.1152106e-07 -7.2542382e-08 -1.5710378e-08 -2.4631043e-07 -0.0065731657 0 22604500 -0.0065731665 -0.0065731665 -1.1137167e-07 -7.453759e-08 -1.4092998e-08 -2.4548441e-07 -0.0065731665 0 22604600 -0.0065731673 -0.0065731673 -1.1122136e-07 -7.6476971e-08 -1.2517662e-08 -2.4466945e-07 -0.0065731673 0 22604700 -0.0065731682 -0.0065731682 -1.1107016e-07 -7.836206e-08 -1.0983211e-08 -2.4386521e-07 -0.0065731682 0 22604800 -0.006573169 -0.006573169 -1.1091808e-07 -8.0194339e-08 -9.4885311e-09 -2.4307136e-07 -0.006573169 0 22604849 -0.0065731694 -0.0065731694 -1.1084323e-07 -8.1073312e-08 -8.7703092e-09 -2.4268608e-07 -0.0065731694 0 Loop time of 43.598 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657305968942 -0.00657316938332 -0.00657316939158 Force two-norm initial, final = 2.56139e-05 2.87367e-06 Force max component initial, final = 1.58382e-05 5.2358e-07 Final line search alpha, max atom move = 1 5.2358e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.168 | 39.168 | 39.168 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.085 | 1.085 | 1.085 | 0.0 | 2.49 Output | 0.0031042 | 0.0031042 | 0.0031042 | 0.0 | 0.01 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.25 Other | | 3.233 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22604849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22604849 -0.006571693 -0.006571693 0.0019190431 -0.0062132342 0.0052694254 0.0067009382 -0.006571693 0 22604900 -0.0065717002 -0.0065717002 1.071801e-06 -0.00032762899 0.00023898095 9.1863446e-05 -0.0065717002 0 22605000 -0.0065717026 -0.0065717026 -1.3624646e-07 2.0205728e-06 -1.3763519e-06 -1.0529603e-06 -0.0065717026 0 22605100 -0.006571705 -0.006571705 -1.2898754e-07 2.7619332e-06 -2.1190029e-06 -1.0298929e-06 -0.006571705 0 22605200 -0.0065717073 -0.0065717073 -1.2221255e-07 2.6842419e-06 -2.0584203e-06 -9.9245928e-07 -0.0065717073 0 22605300 -0.0065717094 -0.0065717094 -1.1595681e-07 2.6066697e-06 -1.9975401e-06 -9.5699996e-07 -0.0065717094 0 22605400 -0.0065717115 -0.0065717115 -1.1018429e-07 2.5314405e-06 -1.9386627e-06 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22614400 -0.0065717929 -0.0065717929 -6.1829121e-08 1.7715934e-07 -1.7052917e-07 -1.9211753e-07 -0.0065717929 0 22614500 -0.0065717935 -0.0065717935 -6.1933198e-08 1.7107333e-07 -1.6608599e-07 -1.9078694e-07 -0.0065717935 0 22614600 -0.006571794 -0.006571794 -6.2033585e-08 1.6513313e-07 -1.6174852e-07 -1.8948537e-07 -0.006571794 0 22614700 -0.0065717946 -0.0065717946 -6.2130316e-08 1.5933481e-07 -1.5751387e-07 -1.8821189e-07 -0.0065717946 0 22614800 -0.0065717952 -0.0065717952 -6.2223457e-08 1.5367454e-07 -1.5337925e-07 -1.8696567e-07 -0.0065717952 0 22614849 -0.0065717954 -0.0065717954 -6.2267795e-08 1.5095027e-07 -1.5138897e-07 -1.8636469e-07 -0.0065717954 0 Loop time of 43.8017 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657169296021 -0.0065717954407 -0.00657179544629 Force two-norm initial, final = 2.82974e-05 2.36434e-06 Force max component initial, final = 1.76789e-05 4.23475e-07 Final line search alpha, max atom move = 1 4.23475e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.831 | 39.831 | 39.831 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90602 | 0.90602 | 0.90602 | 0.0 | 2.07 Output | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.05 Modify | 0.031111 | 0.031111 | 0.031111 | 0.0 | 0.07 Other | | 3.01 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22614849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22614849 -0.0065700178 -0.0065700178 0.0023621413 -0.0052211028 0.0047243642 0.0075831626 -0.0065700178 0 22614900 -0.0065700247 -0.0065700247 1.3875202e-06 -0.0002894206 0.00019461473 9.8968429e-05 -0.0065700247 0 22615000 -0.0065700276 -0.0065700276 -6.192282e-08 3.9027432e-06 -2.640509e-06 -1.4480026e-06 -0.0065700276 0 22615100 -0.0065700305 -0.0065700305 -5.3808952e-08 4.484417e-06 -3.2392369e-06 -1.406607e-06 -0.0065700305 0 22615200 -0.0065700332 -0.0065700332 -4.654018e-08 4.3599568e-06 -3.1467519e-06 -1.3528254e-06 -0.0065700332 0 22615300 -0.0065700357 -0.0065700357 -3.9918602e-08 4.2374478e-06 -3.0553723e-06 -1.3018313e-06 -0.0065700357 0 22615400 -0.0065700382 -0.0065700382 -3.3895901e-08 4.1187506e-06 -2.9670567e-06 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-3.3381091e-07 -1.8283392e-07 -0.0065701161 0 22624500 -0.0065701165 -0.0065701165 -2.4219205e-08 4.3530995e-07 -3.2709266e-07 -1.808749e-07 -0.0065701165 0 22624600 -0.0065701169 -0.0065701169 -2.453873e-08 4.2587356e-07 -3.2052877e-07 -1.7896097e-07 -0.0065701169 0 22624700 -0.0065701174 -0.0065701174 -2.4850962e-08 4.1665291e-07 -3.1411505e-07 -1.7709074e-07 -0.0065701174 0 22624800 -0.0065701178 -0.0065701178 -2.5156052e-08 4.0764216e-07 -3.0784739e-07 -1.7526292e-07 -0.0065701178 0 22624849 -0.006570118 -0.006570118 -2.5302987e-08 4.033018e-07 -3.0482837e-07 -1.743824e-07 -0.006570118 0 Loop time of 43.7578 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657001778679 -0.00657011797458 -0.00657011797871 Force two-norm initial, final = 2.78786e-05 2.03318e-06 Force max component initial, final = 2.00086e-05 3.60306e-07 Final line search alpha, max atom move = 1 3.60306e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91153 | 0.91153 | 0.91153 | 0.0 | 2.08 Output | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.05 Modify | 0.087858 | 0.087858 | 0.087858 | 0.0 | 0.20 Other | | 3.436 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22624849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22624849 -0.0065682154 -0.0065682154 0.0025870969 -0.0040218363 0.0039933041 0.007789823 -0.0065682154 0 22624900 -0.0065682213 -0.0065682213 1.6240727e-06 -0.0002384299 0.00014491482 9.8387295e-05 -0.0065682213 0 22625000 -0.0065682241 -0.0065682241 4.4928618e-08 5.0164225e-06 -3.3038284e-06 -1.5778082e-06 -0.0065682241 0 22625100 -0.0065682268 -0.0065682268 5.0315982e-08 5.4320955e-06 -3.746666e-06 -1.5344816e-06 -0.0065682268 0 22625200 -0.0065682294 -0.0065682294 5.4832884e-08 5.2835328e-06 -3.6414077e-06 -1.4776264e-06 -0.0065682294 0 22625300 -0.0065682319 -0.0065682319 5.8807458e-08 5.1381175e-06 -3.5380761e-06 -1.423619e-06 -0.0065682319 0 22625400 -0.0065682343 -0.0065682343 6.2284096e-08 4.9972807e-06 -3.4382077e-06 -1.3722207e-06 -0.0065682343 0 22625500 -0.0065682365 -0.0065682365 6.5303054e-08 4.8608691e-06 -3.3416746e-06 -1.3232853e-06 -0.0065682365 0 22625600 -0.0065682387 -0.0065682387 6.7901632e-08 4.7287305e-06 -3.24835e-06 -1.2766756e-06 -0.0065682387 0 22625700 -0.0065682408 -0.0065682408 7.0114403e-08 4.6007187e-06 -3.1581126e-06 -1.2322628e-06 -0.0065682408 0 22625800 -0.0065682428 -0.0065682428 7.1973387e-08 4.4766924e-06 -3.0708462e-06 -1.1899261e-06 -0.0065682428 0 22625900 -0.0065682447 -0.0065682447 7.3508254e-08 4.3565159e-06 -2.9864394e-06 -1.1495517e-06 -0.0065682447 0 22626000 -0.0065682465 -0.0065682465 7.4746463e-08 4.2400582e-06 -2.9047858e-06 -1.111033e-06 -0.0065682465 0 22626100 -0.0065682483 -0.0065682483 7.5713449e-08 4.1271933e-06 -2.8257833e-06 -1.0742696e-06 -0.0065682483 0 22626200 -0.00656825 -0.00656825 7.6432753e-08 4.0177995e-06 -2.7493341e-06 -1.0391671e-06 -0.00656825 0 22626300 -0.0065682516 -0.0065682516 7.6926142e-08 3.9117599e-06 -2.6753445e-06 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-1.8829562e-07 -0.0065683061 0 22634500 -0.0065683065 -0.0065683065 3.1537473e-09 6.3597057e-07 -4.4057616e-07 -1.8593317e-07 -0.0065683065 0 22634600 -0.0065683068 -0.0065683068 2.6705327e-09 6.2456884e-07 -4.3293356e-07 -1.8362369e-07 -0.0065683068 0 22634700 -0.0065683072 -0.0065683072 2.1978064e-09 6.1341939e-07 -4.2546036e-07 -1.8136561e-07 -0.0065683072 0 22634800 -0.0065683075 -0.0065683075 1.7353187e-09 6.0251542e-07 -4.1815198e-07 -1.7915748e-07 -0.0065683075 0 22634849 -0.0065683077 -0.0065683077 1.5123801e-09 5.972601e-07 -4.1462968e-07 -1.7809328e-07 -0.0065683077 0 Loop time of 43.7556 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656821539638 -0.00656830767036 -0.00656830767371 Force two-norm initial, final = 2.60168e-05 1.83073e-06 Force max component initial, final = 2.05567e-05 2.95342e-07 Final line search alpha, max atom move = 1 2.95342e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.335 | 39.335 | 39.335 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0092 | 1.0092 | 1.0092 | 0.0 | 2.31 Output | 0.0030739 | 0.0030739 | 0.0030739 | 0.0 | 0.01 Modify | 0.01046 | 0.01046 | 0.01046 | 0.0 | 0.02 Other | | 3.397 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22634849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22634849 -0.0065667281 -0.0065667281 0.0021679376 -0.0030612035 0.0030556543 0.006509362 -0.0065667281 0 22634900 -0.0065667321 -0.0065667321 1.450145e-06 -0.00018309393 0.00010584189 8.1602479e-05 -0.0065667321 0 22635000 -0.0065667342 -0.0065667342 1.4009599e-07 4.9712964e-06 -3.175311e-06 -1.3756974e-06 -0.0065667342 0 22635100 -0.0065667363 -0.0065667363 1.4112902e-07 5.2579289e-06 -3.4943486e-06 -1.3401933e-06 -0.0065667363 0 22635200 -0.0065667383 -0.0065667383 1.4151047e-07 5.1170974e-06 -3.3988151e-06 -1.2937509e-06 -0.0065667383 0 22635300 -0.0065667401 -0.0065667401 1.4159605e-07 4.9795262e-06 -3.3052103e-06 -1.2495278e-06 -0.0065667401 0 22635400 -0.0065667419 -0.0065667419 1.4141469e-07 4.8462718e-06 -3.2146903e-06 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-0.0065667999 -0.0065667999 1.8346021e-08 6.9397202e-07 -4.6095742e-07 -1.7797654e-07 -0.0065667999 0 22644600 -0.0065668002 -0.0065668002 1.7793608e-08 6.8283374e-07 -4.5370576e-07 -1.7574715e-07 -0.0065668002 0 22644700 -0.0065668004 -0.0065668004 1.7253174e-08 6.719349e-07 -4.4661017e-07 -1.7356521e-07 -0.0065668004 0 22644800 -0.0065668007 -0.0065668007 1.6724427e-08 6.6126915e-07 -4.3966644e-07 -1.7142943e-07 -0.0065668007 0 22644849 -0.0065668008 -0.0065668008 1.6469516e-08 6.5612612e-07 -4.3631823e-07 -1.7039935e-07 -0.0065668008 0 Loop time of 43.8568 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065667281279 -0.00656680084204 -0.0065668008448 Force two-norm initial, final = 2.1179e-05 1.66051e-06 Force max component initial, final = 1.71803e-05 2.54677e-07 Final line search alpha, max atom move = 1 2.54677e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.222 | 39.222 | 39.222 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.38 Output | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.10 Modify | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.16 Other | | 3.475 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22644849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22644849 -0.00656569 -0.00656569 0.0015377796 -0.0020454194 0.0020486983 0.0046100598 -0.00656569 0 22644900 -0.006565692 -0.006565692 1.0970325e-06 -0.0001229518 6.8632508e-05 5.7610391e-05 -0.006565692 0 22645000 -0.0065656933 -0.0065656933 1.7625048e-07 3.9672914e-06 -2.4724654e-06 -9.6607459e-07 -0.0065656933 0 22645100 -0.0065656945 -0.0065656945 1.7405976e-07 4.1446127e-06 -2.6778471e-06 -9.4458628e-07 -0.0065656945 0 22645200 -0.0065656957 -0.0065656957 1.7150977e-07 4.0372106e-06 -2.6076158e-06 -9.1506551e-07 -0.0065656957 0 22645300 -0.0065656968 -0.0065656968 1.6889346e-07 3.9323487e-06 -2.5388106e-06 -8.8685768e-07 -0.0065656968 0 22645400 -0.0065656979 -0.0065656979 1.6622306e-07 3.8307203e-06 -2.4722018e-06 -8.5984925e-07 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22654500 -0.0065657373 -0.0065657373 2.207505e-08 6.1239073e-07 -3.9706258e-07 -1.49103e-07 -0.0065657373 0 22654600 -0.0065657375 -0.0065657375 2.1570823e-08 6.0339855e-07 -3.9133075e-07 -1.4735534e-07 -0.0065657375 0 22654700 -0.0065657377 -0.0065657377 2.107743e-08 5.9459282e-07 -3.8571772e-07 -1.456428e-07 -0.0065657377 0 22654800 -0.0065657379 -0.0065657379 2.0594588e-08 5.8596865e-07 -3.8022042e-07 -1.4396447e-07 -0.0065657379 0 22654849 -0.006565738 -0.006565738 2.0361773e-08 5.8180765e-07 -3.7756804e-07 -1.4315429e-07 -0.006565738 0 Loop time of 43.8055 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065656900186 -0.00656573800528 -0.00656573800742 Force two-norm initial, final = 1.48301e-05 1.46245e-06 Force max component initial, final = 1.21691e-05 2.21409e-07 Final line search alpha, max atom move = 1 2.21409e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.387 | 39.387 | 39.387 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88387 | 0.88387 | 0.88387 | 0.0 | 2.02 Output | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 0.01 Modify | 0.030778 | 0.030778 | 0.030778 | 0.0 | 0.07 Other | | 3.501 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22654849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22654849 -0.0065651743 -0.0065651743 0.00078740466 -0.0010188158 0.001021695 0.0023593348 -0.0065651743 0 22654900 -0.0065651749 -0.0065651749 6.0048967e-07 -6.1227694e-05 3.3563791e-05 2.9465372e-05 -0.0065651749 0 22655000 -0.0065651755 -0.0065651755 1.3326262e-07 2.3259251e-06 -1.4284607e-06 -4.9767657e-07 -0.0065651755 0 22655100 -0.006565176 -0.006565176 1.3050247e-07 2.4089307e-06 -1.5281066e-06 -4.8931672e-07 -0.006565176 0 22655200 -0.0065651765 -0.0065651765 1.2762324e-07 2.3502599e-06 -1.4908408e-06 -4.7654943e-07 -0.0065651765 0 22655300 -0.0065651769 -0.0065651769 1.2479023e-07 2.2929507e-06 -1.4542974e-06 -4.6428264e-07 -0.0065651769 0 22655400 -0.0065651774 -0.0065651774 1.2200497e-07 2.2373467e-06 -1.4188615e-06 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-1.143076e-07 -0.0065651978 0 22663600 -0.006565198 -0.006565198 1.8671321e-08 4.7152583e-07 -3.0245155e-07 -1.1306031e-07 -0.006565198 0 22663666 -0.0065651981 -0.0065651981 1.8404979e-08 4.6721843e-07 -2.9974078e-07 -1.1226271e-07 -0.0065651981 0 Loop time of 38.645 on 1 procs for 8817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656517432787 -0.00656519807183 -0.00656519807183 Force two-norm initial, final = 7.66535e-06 1.27079e-06 Force max component initial, final = 6.22848e-06 1.90389e-07 Final line search alpha, max atom move = 0.5 9.51946e-08 Iterations, force evaluations = 8817 8818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.931 | 34.931 | 34.931 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96043 | 0.96043 | 0.96043 | 0.0 | 2.49 Output | 0.02317 | 0.02317 | 0.02317 | 0.0 | 0.06 Modify | 0.029562 | 0.029562 | 0.029562 | 0.0 | 0.08 Other | | 2.701 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22663666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22663666 -0.0065650038 -0.0065650038 0.00029838416 0.00039530503 3.787904e-06 0.00049605953 -0.0065650038 0 22663700 -0.0065650039 -0.0065650039 2.2744289e-06 2.2688683e-05 -3.3633813e-05 1.7768417e-05 -0.0065650039 0 22663800 -0.006565004 -0.006565004 2.6928474e-08 6.6384109e-07 -4.6371292e-07 -1.1934275e-07 -0.006565004 0 22663900 -0.0065650042 -0.0065650042 2.6235566e-08 5.7765379e-07 -3.6853506e-07 -1.3041203e-07 -0.0065650042 0 22664000 -0.0065650044 -0.0065650044 2.5678746e-08 5.6860724e-07 -3.6274094e-07 -1.2883006e-07 -0.0065650044 0 22664100 -0.0065650045 -0.0065650045 2.5134678e-08 5.5998892e-07 -3.5732419e-07 -1.272607e-07 -0.0065650045 0 22664200 -0.0065650047 -0.0065650047 2.4602666e-08 5.5155826e-07 -3.5202575e-07 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-5.7781323e-08 -0.0065650167 0 22673300 -0.0065650168 -0.0065650168 2.5166444e-09 1.8888193e-07 -1.2391304e-07 -5.741896e-08 -0.0065650168 0 22673400 -0.0065650169 -0.0065650169 2.4153479e-09 1.8709083e-07 -1.22784e-07 -5.7060792e-08 -0.0065650169 0 22673500 -0.006565017 -0.006565017 2.3154379e-09 1.8532204e-07 -1.2166897e-07 -5.6706758e-08 -0.006565017 0 22673600 -0.0065650171 -0.0065650171 2.2168878e-09 1.8357516e-07 -1.205677e-07 -5.6356796e-08 -0.0065650171 0 22673666 -0.0065650172 -0.0065650172 2.1525774e-09 1.8243403e-07 -1.1984829e-07 -5.6128003e-08 -0.0065650172 0 Loop time of 43.9139 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656500377882 -0.0065650171715 -0.00656501717256 Force two-norm initial, final = 2.13693e-06 1.02878e-06 Force max component initial, final = 1.30963e-06 1.6699e-07 Final line search alpha, max atom move = 1 1.6699e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1781 | 1.1781 | 1.1781 | 0.0 | 2.68 Output | 0.076716 | 0.076716 | 0.076716 | 0.0 | 0.17 Modify | 0.092198 | 0.092198 | 0.092198 | 0.0 | 0.21 Other | | 3.143 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22673666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22673666 -0.0065656128 -0.0065656128 -0.00082398897 0.00094808986 -0.00098918301 -0.0024308737 -0.0065656128 0 22673700 -0.0065656133 -0.0065656133 -6.1600766e-06 0.0001780252 -7.5301523e-05 -0.00012120391 -0.0065656133 0 22673800 -0.0065656135 -0.0065656135 -1.5379472e-07 -1.1771473e-06 6.1275257e-07 1.0301053e-07 -0.0065656135 0 22673900 -0.0065656137 -0.0065656137 -1.4963963e-07 -1.5100413e-06 9.2805065e-07 1.3307177e-07 -0.0065656137 0 22674000 -0.006565614 -0.006565614 -1.4519167e-07 -1.4681143e-06 9.0276941e-07 1.2976991e-07 -0.006565614 0 22674100 -0.0065656142 -0.0065656142 -1.4090731e-07 -1.4264629e-06 8.7720147e-07 1.2653952e-07 -0.0065656142 0 22674200 -0.0065656144 -0.0065656144 -1.3678091e-07 -1.3860714e-06 8.5239104e-07 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-1.323854e-09 -0.0065656235 0 22682400 -0.0065656235 -0.0065656235 -2.4189501e-08 -1.7123362e-07 1.0043276e-07 -1.7676483e-09 -0.0065656235 0 22682500 -0.0065656236 -0.0065656236 -2.3875307e-08 -1.676045e-07 9.8177863e-08 -2.1992874e-09 -0.0065656236 0 22682600 -0.0065656237 -0.0065656237 -2.3569328e-08 -1.6407204e-07 9.5983167e-08 -2.619111e-09 -0.0065656237 0 22682700 -0.0065656238 -0.0065656238 -2.3271292e-08 -1.6063348e-07 9.3846985e-08 -3.0273829e-09 -0.0065656238 0 22682800 -0.0065656239 -0.0065656239 -2.2980994e-08 -1.5728616e-07 9.176764e-08 -3.4244583e-09 -0.0065656239 0 22682900 -0.0065656239 -0.0065656239 -2.2698195e-08 -1.5402749e-07 8.9743534e-08 -3.810626e-09 -0.0065656239 0 22683000 -0.006565624 -0.006565624 -2.2422679e-08 -1.5085496e-07 8.7773099e-08 -4.1861714e-09 -0.006565624 0 22683100 -0.0065656241 -0.0065656241 -2.2154243e-08 -1.4776614e-07 8.5854813e-08 -4.5513988e-09 -0.0065656241 0 22683200 -0.0065656242 -0.0065656242 -2.1892671e-08 -1.4475866e-07 8.3987225e-08 -4.9065725e-09 -0.0065656242 0 22683300 -0.0065656243 -0.0065656243 -2.163778e-08 -1.4183024e-07 8.2168884e-08 -5.2519801e-09 -0.0065656243 0 22683400 -0.0065656244 -0.0065656244 -2.1389351e-08 -1.3897865e-07 8.0398443e-08 -5.5878471e-09 -0.0065656244 0 22683500 -0.0065656244 -0.0065656244 -2.1147227e-08 -1.3620173e-07 7.867452e-08 -5.9144686e-09 -0.0065656244 0 22683600 -0.0065656245 -0.0065656245 -2.0911212e-08 -1.3349738e-07 7.699583e-08 -6.2320828e-09 -0.0065656245 0 22683666 -0.0065656246 -0.0065656246 -2.0758714e-08 -1.3175131e-07 7.5912055e-08 -6.4368878e-09 -0.0065656246 0 Loop time of 43.8752 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656561283063 -0.00656562456334 -0.00656562456414 Force two-norm initial, final = 7.54017e-06 8.93714e-07 Force max component initial, final = 6.41778e-06 1.46355e-07 Final line search alpha, max atom move = 1 1.46355e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.493 | 39.493 | 39.493 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94437 | 0.94437 | 0.94437 | 0.0 | 2.15 Output | 0.023533 | 0.023533 | 0.023533 | 0.0 | 0.05 Modify | 0.071816 | 0.071816 | 0.071816 | 0.0 | 0.16 Other | | 3.342 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22683666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22683666 -0.0065667297 -0.0065667297 -0.0015308744 0.0019063316 -0.0019466958 -0.0045522589 -0.0065667297 0 22683700 -0.0065667312 -0.0065667312 -1.1485918e-05 0.00035008286 -0.00015608977 -0.00022845084 -0.0065667312 0 22683800 -0.006566732 -0.006566732 -3.4585202e-07 -2.4417982e-06 1.2915542e-06 1.1268787e-07 -0.006566732 0 22683900 -0.0065667328 -0.0065667328 -3.3594584e-07 -3.114032e-06 1.9289731e-06 1.7722139e-07 -0.0065667328 0 22684000 -0.0065667335 -0.0065667335 -3.2553852e-07 -3.0361696e-06 1.8824389e-06 1.7711518e-07 -0.0065667335 0 22684100 -0.0065667342 -0.0065667342 -3.1554737e-07 -2.958546e-06 1.8351052e-06 1.7679863e-07 -0.0065667342 0 22684200 -0.0065667348 -0.0065667348 -3.0595536e-07 -2.8831461e-06 1.7890665e-06 1.7621343e-07 -0.0065667348 0 22684300 -0.0065667355 -0.0065667355 -2.9674362e-07 -2.8099092e-06 1.7442939e-06 1.7538437e-07 -0.0065667355 0 22684400 -0.0065667361 -0.0065667361 -2.8789434e-07 -2.7387707e-06 1.700753e-06 1.7433476e-07 -0.0065667361 0 22684500 -0.0065667366 -0.0065667366 -2.793906e-07 -2.6696681e-06 1.6584101e-06 1.7308619e-07 -0.0065667366 0 22684600 -0.0065667372 -0.0065667372 -2.7121642e-07 -2.6025403e-06 1.6172324e-06 1.7165863e-07 -0.0065667372 0 22684700 -0.0065667377 -0.0065667377 -2.6335665e-07 -2.5373286e-06 1.577188e-06 1.7007054e-07 -0.0065667377 0 22684800 -0.0065667382 -0.0065667382 -2.5579694e-07 -2.4739756e-06 1.5382457e-06 1.6833906e-07 -0.0065667382 0 22684900 -0.0065667387 -0.0065667387 -2.4852368e-07 -2.412426e-06 1.5003751e-06 1.664799e-07 -0.0065667387 0 22685000 -0.0065667392 -0.0065667392 -2.4152397e-07 -2.3526261e-06 1.4635464e-06 1.6450771e-07 -0.0065667392 0 22685100 -0.0065667396 -0.0065667396 -2.3478559e-07 -2.2945235e-06 1.4277308e-06 1.6243592e-07 -0.0065667396 0 22685200 -0.00656674 -0.00656674 -2.2829692e-07 -2.2380678e-06 1.3929001e-06 1.6027694e-07 -0.00656674 0 22685300 -0.0065667405 -0.0065667405 -2.2204696e-07 -2.18321e-06 1.3590268e-06 1.5804224e-07 -0.0065667405 0 22685400 -0.0065667409 -0.0065667409 -2.1602526e-07 -2.1299024e-06 1.3260843e-06 1.5574231e-07 -0.0065667409 0 22685500 -0.0065667412 -0.0065667412 -2.1022189e-07 -2.0780989e-06 1.2940463e-06 1.533869e-07 -0.0065667412 0 22685600 -0.0065667416 -0.0065667416 -2.0462742e-07 -2.0277549e-06 1.2628877e-06 1.5098488e-07 -0.0065667416 0 22685700 -0.006566742 -0.006566742 -1.9923291e-07 -1.9788269e-06 1.2325837e-06 1.4854446e-07 -0.006566742 0 22685800 -0.0065667423 -0.0065667423 -1.9402981e-07 -1.9312729e-06 1.2031103e-06 1.4607317e-07 -0.0065667423 0 22685900 -0.0065667427 -0.0065667427 -1.8901006e-07 -1.8850521e-06 1.174444e-06 1.4357788e-07 -0.0065667427 0 22686000 -0.006566743 -0.006566743 -1.8416594e-07 -1.8401249e-06 1.1465622e-06 1.4106491e-07 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-0.0065667455 0 22687000 -0.0065667457 -0.0065667457 -1.4393461e-07 -1.4541151e-06 9.0630185e-07 1.1600948e-07 -0.0065667457 0 22687100 -0.006566746 -0.006566746 -1.4060833e-07 -1.421126e-06 8.8571262e-07 1.1358841e-07 -0.006566746 0 22687200 -0.0065667462 -0.0065667462 -1.3738945e-07 -1.3890398e-06 8.656788e-07 1.1119262e-07 -0.0065667462 0 22687300 -0.0065667464 -0.0065667464 -1.3427383e-07 -1.3578299e-06 8.4618458e-07 1.088238e-07 -0.0065667464 0 22687400 -0.0065667466 -0.0065667466 -1.3125754e-07 -1.3274707e-06 8.2721461e-07 1.0648344e-07 -0.0065667466 0 22687500 -0.0065667469 -0.0065667469 -1.2833681e-07 -1.2979372e-06 8.0875397e-07 1.041728e-07 -0.0065667469 0 22687600 -0.0065667471 -0.0065667471 -1.2550803e-07 -1.2692053e-06 7.9078815e-07 1.0189302e-07 -0.0065667471 0 22687700 -0.0065667473 -0.0065667473 -1.2276776e-07 -1.2412514e-06 7.7330309e-07 9.9645065e-08 -0.0065667473 0 22687800 -0.0065667475 -0.0065667475 -1.2011272e-07 -1.214053e-06 7.5628508e-07 9.7429776e-08 -0.0065667475 0 22687900 -0.0065667477 -0.0065667477 -1.1753975e-07 -1.1875879e-06 7.3972085e-07 9.5247812e-08 -0.0065667477 0 22688000 -0.0065667479 -0.0065667479 -1.1504583e-07 -1.1618347e-06 7.2359748e-07 9.3099768e-08 -0.0065667479 0 22688100 -0.0065667481 -0.0065667481 -1.1262808e-07 -1.1367728e-06 7.0790245e-07 9.0986105e-08 -0.0065667481 0 22688200 -0.0065667482 -0.0065667482 -1.1028374e-07 -1.1123819e-06 6.9262355e-07 8.8907175e-08 -0.0065667482 0 22688300 -0.0065667484 -0.0065667484 -1.0801016e-07 -1.0886427e-06 6.7774897e-07 8.6863249e-08 -0.0065667484 0 22688400 -0.0065667486 -0.0065667486 -1.0580481e-07 -1.0655362e-06 6.6326723e-07 8.485452e-08 -0.0065667486 0 22688500 -0.0065667488 -0.0065667488 -1.0366524e-07 -1.043044e-06 6.4916716e-07 8.2881079e-08 -0.0065667488 0 22688600 -0.0065667489 -0.0065667489 -1.0158914e-07 -1.0211483e-06 6.3543794e-07 8.0942977e-08 -0.0065667489 0 22688700 -0.0065667491 -0.0065667491 -9.9574267e-08 -9.9983201e-07 6.2206904e-07 7.904017e-08 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-0.0065667551 -0.0065667551 -4.7929851e-08 -4.326677e-07 2.6555053e-07 2.3327612e-08 -0.0065667551 0 22693400 -0.0065667552 -0.0065667552 -4.7346746e-08 -4.2608133e-07 2.6140574e-07 2.2635356e-08 -0.0065667552 0 22693500 -0.0065667553 -0.0065667553 -4.6777037e-08 -4.196446e-07 2.5735521e-07 2.1958288e-08 -0.0065667553 0 22693600 -0.0065667554 -0.0065667554 -4.6220365e-08 -4.1335358e-07 2.5339643e-07 2.1296057e-08 -0.0065667554 0 22693666 -0.0065667555 -0.0065667555 -4.5859921e-08 -4.0927944e-07 2.5083273e-07 2.0866939e-08 -0.0065667555 0 Loop time of 43.9353 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656672969322 -0.00656675546 -0.00656675546106 Force two-norm initial, final = 1.43004e-05 1.02891e-06 Force max component initial, final = 1.20178e-05 1.49741e-07 Final line search alpha, max atom move = 1 1.49741e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.336 | 39.336 | 39.336 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1739 | 1.1739 | 1.1739 | 0.0 | 2.67 Output | 0.023491 | 0.023491 | 0.023491 | 0.0 | 0.05 Modify | 0.071824 | 0.071824 | 0.071824 | 0.0 | 0.16 Other | | 3.33 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22693666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22693666 -0.0065682846 -0.0065682846 -0.0021102627 0.0028290137 -0.0028604325 -0.0062993693 -0.0065682846 0 22693700 -0.0065682877 -0.0065682877 -1.5848058e-05 0.00051144016 -0.00024071762 -0.00031826671 -0.0065682877 0 22693800 -0.0065682893 -0.0065682893 -5.1351707e-07 -3.0760897e-06 1.6046942e-06 -6.9155618e-08 -0.0065682893 0 22693900 -0.0065682909 -0.0065682909 -4.981935e-07 -4.0943333e-06 2.5657467e-06 3.4006101e-08 -0.0065682909 0 22694000 -0.0065682924 -0.0065682924 -4.8223169e-07 -3.9973804e-06 2.5080853e-06 4.2599985e-08 -0.0065682924 0 22694100 -0.0065682938 -0.0065682938 -4.6694543e-07 -3.9001455e-06 2.4488333e-06 5.0475886e-08 -0.0065682938 0 22694200 -0.0065682951 -0.0065682951 -4.5230477e-07 -3.8056012e-06 2.3911017e-06 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-0.006568336 0 22703300 -0.0065683362 -0.0065683362 -7.2904662e-08 -6.4549365e-07 4.0500544e-07 2.1774225e-08 -0.0065683362 0 22703400 -0.0065683364 -0.0065683364 -7.205245e-08 -6.3645731e-07 3.9921526e-07 2.1084692e-08 -0.0065683364 0 22703500 -0.0065683366 -0.0065683366 -7.1219028e-08 -6.2761669e-07 3.9355054e-07 2.0409063e-08 -0.0065683366 0 22703600 -0.0065683368 -0.0065683368 -7.0403853e-08 -6.1896673e-07 3.8800806e-07 1.9747112e-08 -0.0065683368 0 22703666 -0.0065683369 -0.0065683369 -6.9875599e-08 -6.1335983e-07 3.8441547e-07 1.9317568e-08 -0.0065683369 0 Loop time of 43.8915 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656828455321 -0.00656833689944 -0.00656833690132 Force two-norm initial, final = 2.01614e-05 1.3709e-06 Force max component initial, final = 1.66285e-05 2.72038e-07 Final line search alpha, max atom move = 1 2.72038e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.643 | 39.643 | 39.643 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91283 | 0.91283 | 0.91283 | 0.0 | 2.08 Output | 0.0031474 | 0.0031474 | 0.0031474 | 0.0 | 0.01 Modify | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.26 Other | | 3.221 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22703666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22703666 -0.0065701586 -0.0065701586 -0.0024965482 0.0037049132 -0.0037150693 -0.0074794886 -0.0065701586 0 22703700 -0.0065701633 -0.0065701633 -1.8729314e-05 0.00065652174 -0.00033184244 -0.00038086724 -0.0065701633 0 22703800 -0.0065701659 -0.0065701659 -6.1382445e-07 -2.919482e-06 1.4459613e-06 -3.6795263e-07 -0.0065701659 0 22703900 -0.0065701683 -0.0065701683 -5.9505213e-07 -4.2862743e-06 2.7297712e-06 -2.286533e-07 -0.0065701683 0 22704000 -0.0065701706 -0.0065701706 -5.7554082e-07 -4.1891943e-06 2.6722389e-06 -2.0966709e-07 -0.0065701706 0 22704100 -0.0065701728 -0.0065701728 -5.5689013e-07 -4.0908419e-06 2.6120904e-06 -1.9191894e-07 -0.0065701728 0 22704200 -0.0065701749 -0.0065701749 -5.3906027e-07 -3.9951463e-06 2.5533967e-06 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-9.2823004e-08 -7.4414504e-07 4.7662217e-07 -1.0946143e-08 -0.0065702416 0 22713300 -0.0065702419 -0.0065702419 -9.1807885e-08 -7.3422681e-07 4.7011532e-07 -1.1312169e-08 -0.0065702419 0 22713400 -0.0065702423 -0.0065702423 -9.0814466e-08 -7.245179e-07 4.6374589e-07 -1.167139e-08 -0.0065702423 0 22713500 -0.0065702426 -0.0065702426 -8.9842144e-08 -7.1501301e-07 4.5751042e-07 -1.2023846e-08 -0.0065702426 0 22713600 -0.0065702429 -0.0065702429 -8.8890333e-08 -7.0570699e-07 4.5140555e-07 -1.2369563e-08 -0.0065702429 0 22713666 -0.0065702431 -0.0065702431 -8.8273084e-08 -6.9967149e-07 4.4744629e-07 -1.2594052e-08 -0.0065702431 0 Loop time of 43.8875 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657015858426 -0.00657024309972 -0.00657024310287 Force two-norm initial, final = 2.46534e-05 1.77466e-06 Force max component initial, final = 1.97409e-05 3.81831e-07 Final line search alpha, max atom move = 1 3.81831e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.12 | 39.12 | 39.12 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1542 | 1.1542 | 1.1542 | 0.0 | 2.63 Output | 0.0644 | 0.0644 | 0.0644 | 0.0 | 0.15 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.25 Other | | 3.44 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22713666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22713666 -0.0065721667 -0.0065721667 -0.0026110724 0.0045093499 -0.0044831533 -0.0078594139 -0.0065721667 0 22713700 -0.0065721727 -0.0065721727 -1.9533927e-05 0.00077641599 -0.00043103404 -0.00040398373 -0.0065721727 0 22713800 -0.0065721758 -0.0065721758 -6.1082667e-07 -1.9338415e-06 7.5677851e-07 -6.5541701e-07 -0.0065721758 0 22713900 -0.0065721787 -0.0065721787 -5.9206515e-07 -3.6369547e-06 2.3524499e-06 -4.9169069e-07 -0.0065721787 0 22714000 -0.0065721815 -0.0065721815 -5.7246098e-07 -3.5581732e-06 2.3063428e-06 -4.6555255e-07 -0.0065721815 0 22714100 -0.0065721842 -0.0065721842 -5.5375033e-07 -3.476754e-06 2.2564493e-06 -4.4094629e-07 -0.0065721842 0 22714200 -0.0065721868 -0.0065721868 -5.3589089e-07 -3.3975119e-06 2.2076997e-06 -4.1786046e-07 -0.0065721868 0 22714300 -0.0065721893 -0.0065721893 -5.1883801e-07 -3.3203985e-06 2.1600863e-06 -3.9620172e-07 -0.0065721893 0 22714400 -0.0065721918 -0.0065721918 -5.0254947e-07 -3.2453535e-06 2.113587e-06 -3.7588196e-07 -0.0065721918 0 22714500 -0.0065721941 -0.0065721941 -4.8698553e-07 -3.1723181e-06 2.06818e-06 -3.5681856e-07 -0.0065721941 0 22714600 -0.0065721963 -0.0065721963 -4.7210865e-07 -3.1012353e-06 2.0238433e-06 -3.3893399e-07 -0.0065721963 0 22714700 -0.0065721985 -0.0065721985 -4.5788345e-07 -3.0320499e-06 1.980555e-06 -3.2215549e-07 -0.0065721985 0 22714800 -0.0065722006 -0.0065722006 -4.4427649e-07 -2.9647082e-06 1.9382935e-06 -3.0641481e-07 -0.0065722006 0 22714900 -0.0065722026 -0.0065722026 -4.3125625e-07 -2.899158e-06 1.8970372e-06 -2.9164789e-07 -0.0065722026 0 22715000 -0.0065722045 -0.0065722045 -4.1879293e-07 -2.8353489e-06 1.8567647e-06 -2.777946e-07 -0.0065722045 0 22715100 -0.0065722064 -0.0065722064 -4.0685842e-07 -2.7732316e-06 1.8174549e-06 -2.6479857e-07 -0.0065722064 0 22715200 -0.0065722082 -0.0065722082 -3.9542617e-07 -2.7127584e-06 1.7790868e-06 -2.5260686e-07 -0.0065722082 0 22715300 -0.00657221 -0.00657221 -3.8447109e-07 -2.6538831e-06 1.7416397e-06 -2.4116981e-07 -0.00657221 0 22715400 -0.0065722117 -0.0065722117 -3.7396944e-07 -2.5965607e-06 1.7050932e-06 -2.3044079e-07 -0.0065722117 0 22715500 -0.0065722133 -0.0065722133 -3.6389885e-07 -2.5407476e-06 1.6694271e-06 -2.2037609e-07 -0.0065722133 0 22715600 -0.0065722149 -0.0065722149 -3.5423812e-07 -2.4864012e-06 1.6346215e-06 -2.1093464e-07 -0.0065722149 0 22715700 -0.0065722165 -0.0065722165 -3.4496726e-07 -2.4334805e-06 1.6006567e-06 -2.0207793e-07 -0.0065722165 0 22715800 -0.006572218 -0.006572218 -3.360673e-07 -2.3819455e-06 1.5675134e-06 -1.9376982e-07 -0.006572218 0 22715900 -0.0065722195 -0.0065722195 -3.2752033e-07 -2.3317573e-06 1.5351727e-06 -1.8597635e-07 -0.0065722195 0 22716000 -0.0065722209 -0.0065722209 -3.1930943e-07 -2.2828783e-06 1.5036157e-06 -1.7866572e-07 -0.0065722209 0 22716100 -0.0065722223 -0.0065722223 -3.1141854e-07 -2.2352717e-06 1.4728241e-06 -1.7180802e-07 -0.0065722223 0 22716200 -0.0065722236 -0.0065722236 -3.038325e-07 -2.1889021e-06 1.4427799e-06 -1.6537523e-07 -0.0065722236 0 22716300 -0.0065722249 -0.0065722249 -2.9653692e-07 -2.1437349e-06 1.4134651e-06 -1.5934101e-07 -0.0065722249 0 22716400 -0.0065722262 -0.0065722262 -2.8951822e-07 -2.0997365e-06 1.3848625e-06 -1.5368068e-07 -0.0065722262 0 22716500 -0.0065722274 -0.0065722274 -2.8276348e-07 -2.0568743e-06 1.3569549e-06 -1.4837104e-07 -0.0065722274 0 22716600 -0.0065722287 -0.0065722287 -2.7626051e-07 -2.0151167e-06 1.3297255e-06 -1.4339034e-07 -0.0065722287 0 22716700 -0.0065722298 -0.0065722298 -2.6999774e-07 -1.974433e-06 1.303158e-06 -1.3871816e-07 -0.0065722298 0 22716800 -0.006572231 -0.006572231 -2.6396419e-07 -1.9347933e-06 1.2772361e-06 -1.3433535e-07 -0.006572231 0 22716900 -0.0065722321 -0.0065722321 -2.5814948e-07 -1.8961685e-06 1.251944e-06 -1.3022391e-07 -0.0065722321 0 22717000 -0.0065722332 -0.0065722332 -2.5254372e-07 -1.8585306e-06 1.2272664e-06 -1.2636696e-07 -0.0065722332 0 22717100 -0.0065722343 -0.0065722343 -2.4713759e-07 -1.8218521e-06 1.203188e-06 -1.2274867e-07 -0.0065722343 0 22717200 -0.0065722353 -0.0065722353 -2.4192219e-07 -1.7861064e-06 1.179694e-06 -1.1935416e-07 -0.0065722353 0 22717300 -0.0065722364 -0.0065722364 -2.368891e-07 -1.7512678e-06 1.15677e-06 -1.1616949e-07 -0.0065722364 0 22717400 -0.0065722374 -0.0065722374 -2.3203034e-07 -1.7173111e-06 1.1344017e-06 -1.1318157e-07 -0.0065722374 0 22717500 -0.0065722383 -0.0065722383 -2.2733829e-07 -1.684212e-06 1.1125752e-06 -1.1037808e-07 -0.0065722383 0 22717600 -0.0065722393 -0.0065722393 -2.2280577e-07 -1.6519468e-06 1.091277e-06 -1.0774753e-07 -0.0065722393 0 22717700 -0.0065722403 -0.0065722403 -2.1842591e-07 -1.6204926e-06 1.0704939e-06 -1.052791e-07 -0.0065722403 0 22717800 -0.0065722412 -0.0065722412 -2.1419221e-07 -1.5898269e-06 1.0502129e-06 -1.029626e-07 -0.0065722412 0 22717900 -0.0065722421 -0.0065722421 -2.1009846e-07 -1.5599281e-06 1.0304212e-06 -1.007885e-07 -0.0065722421 0 22718000 -0.006572243 -0.006572243 -2.061388e-07 -1.5307751e-06 1.0111066e-06 -9.8747882e-08 -0.006572243 0 22718100 -0.0065722438 -0.0065722438 -2.0230763e-07 -1.5023475e-06 9.9225693e-07 -9.6832348e-08 -0.0065722438 0 22718200 -0.0065722447 -0.0065722447 -1.9859961e-07 -1.4746253e-06 9.7386044e-07 -9.5034014e-08 -0.0065722447 0 22718300 -0.0065722455 -0.0065722455 -1.9500969e-07 -1.4475892e-06 9.559056e-07 -9.3345507e-08 -0.0065722455 0 22718400 -0.0065722464 -0.0065722464 -1.9153304e-07 -1.4212204e-06 9.3838116e-07 -9.175988e-08 -0.0065722464 0 22718500 -0.0065722472 -0.0065722472 -1.8816506e-07 -1.3955007e-06 9.2127617e-07 -9.0270631e-08 -0.0065722472 0 22718600 -0.006572248 -0.006572248 -1.8490139e-07 -1.3704124e-06 9.0457992e-07 -8.8871664e-08 -0.006572248 0 22718700 -0.0065722488 -0.0065722488 -1.8173787e-07 -1.3459383e-06 8.8828195e-07 -8.7557252e-08 -0.0065722488 0 22718800 -0.0065722495 -0.0065722495 -1.7867051e-07 -1.3220616e-06 8.7237208e-07 -8.6322025e-08 -0.0065722495 0 22718900 -0.0065722503 -0.0065722503 -1.7569554e-07 -1.2987661e-06 8.5684038e-07 -8.5160933e-08 -0.0065722503 0 22719000 -0.006572251 -0.006572251 -1.7280935e-07 -1.2760359e-06 8.4167717e-07 -8.4069268e-08 -0.006572251 0 22719100 -0.0065722518 -0.0065722518 -1.7000849e-07 -1.2538559e-06 8.2687297e-07 -8.3042581e-08 -0.0065722518 0 22719200 -0.0065722525 -0.0065722525 -1.6728968e-07 -1.2322109e-06 8.1241859e-07 -8.2076713e-08 -0.0065722525 0 22719300 -0.0065722532 -0.0065722532 -1.646498e-07 -1.2110867e-06 7.9830505e-07 -8.1167796e-08 -0.0065722532 0 22719400 -0.0065722539 -0.0065722539 -1.6208585e-07 -1.190469e-06 7.8452358e-07 -8.0312133e-08 -0.0065722539 0 22719500 -0.0065722546 -0.0065722546 -1.5959496e-07 -1.1703442e-06 7.7106565e-07 -7.95063e-08 -0.0065722546 0 22719600 -0.0065722553 -0.0065722553 -1.5717442e-07 -1.1506991e-06 7.5792294e-07 -7.8747085e-08 -0.0065722553 0 22719700 -0.006572256 -0.006572256 -1.5482162e-07 -1.1315207e-06 7.4508736e-07 -7.8031487e-08 -0.006572256 0 22719800 -0.0065722567 -0.0065722567 -1.5253407e-07 -1.1127965e-06 7.32551e-07 -7.7356664e-08 -0.0065722567 0 22719900 -0.0065722573 -0.0065722573 -1.5030939e-07 -1.0945144e-06 7.2030616e-07 -7.6719965e-08 -0.0065722573 0 22720000 -0.006572258 -0.006572258 -1.4814529e-07 -1.0766623e-06 7.0834535e-07 -7.6118906e-08 -0.006572258 0 22720100 -0.0065722586 -0.0065722586 -1.4603961e-07 -1.0592289e-06 6.9666126e-07 -7.5551159e-08 -0.0065722586 0 22720200 -0.0065722592 -0.0065722592 -1.4399026e-07 -1.042203e-06 6.8524679e-07 -7.5014548e-08 -0.0065722592 0 22720300 -0.0065722599 -0.0065722599 -1.4199524e-07 -1.0255737e-06 6.7409498e-07 -7.4507008e-08 -0.0065722599 0 22720400 -0.0065722605 -0.0065722605 -1.4005265e-07 -1.0093304e-06 6.6319911e-07 -7.4026636e-08 -0.0065722605 0 22720500 -0.0065722611 -0.0065722611 -1.3816066e-07 -9.9346293e-07 6.5255259e-07 -7.3571636e-08 -0.0065722611 0 22720600 -0.0065722617 -0.0065722617 -1.3631751e-07 -9.7796124e-07 6.4214902e-07 -7.3140324e-08 -0.0065722617 0 22720700 -0.0065722623 -0.0065722623 -1.3452154e-07 -9.6281566e-07 6.3198216e-07 -7.2731116e-08 -0.0065722623 0 22720800 -0.0065722629 -0.0065722629 -1.3277112e-07 -9.4801677e-07 6.2204595e-07 -7.2342551e-08 -0.0065722629 0 22720900 -0.0065722635 -0.0065722635 -1.3106472e-07 -9.3355542e-07 6.1233447e-07 -7.1973216e-08 -0.0065722635 0 22721000 -0.006572264 -0.006572264 -1.2940086e-07 -9.194227e-07 6.0284197e-07 -7.1621841e-08 -0.006572264 0 22721100 -0.0065722646 -0.0065722646 -1.2777812e-07 -9.0560998e-07 5.9356284e-07 -7.1287217e-08 -0.0065722646 0 22721200 -0.0065722652 -0.0065722652 -1.2619515e-07 -8.9210884e-07 5.8449161e-07 -7.0968203e-08 -0.0065722652 0 22721300 -0.0065722657 -0.0065722657 -1.2465062e-07 -8.7891113e-07 5.7562299e-07 -7.0663721e-08 -0.0065722657 0 22721400 -0.0065722663 -0.0065722663 -1.231433e-07 -8.6600888e-07 5.6695178e-07 -7.0372801e-08 -0.0065722663 0 22721500 -0.0065722668 -0.0065722668 -1.2167197e-07 -8.533944e-07 5.5847298e-07 -7.0094492e-08 -0.0065722668 0 22721600 -0.0065722674 -0.0065722674 -1.2023549e-07 -8.4106017e-07 5.5018166e-07 -6.9827944e-08 -0.0065722674 0 22721700 -0.0065722679 -0.0065722679 -1.1883273e-07 -8.289989e-07 5.4207305e-07 -6.9572328e-08 -0.0065722679 0 22721800 -0.0065722685 -0.0065722685 -1.1746263e-07 -8.1720351e-07 5.3414252e-07 -6.9326894e-08 -0.0065722685 0 22721900 -0.006572269 -0.006572269 -1.1612416e-07 -8.056671e-07 5.2638554e-07 -6.9090923e-08 -0.006572269 0 22722000 -0.0065722695 -0.0065722695 -1.1481634e-07 -7.9438297e-07 5.1879771e-07 -6.8863761e-08 -0.0065722695 0 22722100 -0.00657227 -0.00657227 -1.1353821e-07 -7.8334461e-07 5.1137474e-07 -6.8644776e-08 -0.00657227 0 22722200 -0.0065722705 -0.0065722705 -1.1228886e-07 -7.7254568e-07 5.0411247e-07 -6.8433376e-08 -0.0065722705 0 22722300 -0.006572271 -0.006572271 -1.1106743e-07 -7.6198005e-07 4.9700682e-07 -6.8229061e-08 -0.006572271 0 22722400 -0.0065722715 -0.0065722715 -1.0987305e-07 -7.516417e-07 4.9005385e-07 -6.8031298e-08 -0.0065722715 0 22722500 -0.006572272 -0.006572272 -1.087049e-07 -7.4152484e-07 4.8324974e-07 -6.7839591e-08 -0.006572272 0 22722600 -0.0065722725 -0.0065722725 -1.075622e-07 -7.3162379e-07 4.7659071e-07 -6.7653528e-08 -0.0065722725 0 22722700 -0.006572273 -0.006572273 -1.0644422e-07 -7.2193308e-07 4.7007314e-07 -6.7472706e-08 -0.006572273 0 22722800 -0.0065722735 -0.0065722735 -1.0535019e-07 -7.1244732e-07 4.6369347e-07 -6.7296727e-08 -0.0065722735 0 22722900 -0.006572274 -0.006572274 -1.0427944e-07 -7.0316134e-07 4.5744825e-07 -6.7125231e-08 -0.006572274 0 22723000 -0.0065722745 -0.0065722745 -1.0323128e-07 -6.9407006e-07 4.5133413e-07 -6.6957901e-08 -0.0065722745 0 22723100 -0.006572275 -0.006572275 -1.0220505e-07 -6.8516858e-07 4.4534783e-07 -6.6794405e-08 -0.006572275 0 22723200 -0.0065722754 -0.0065722754 -1.0120013e-07 -6.7645211e-07 4.3948617e-07 -6.663446e-08 -0.0065722754 0 22723300 -0.0065722759 -0.0065722759 -1.0021592e-07 -6.67916e-07 4.3374607e-07 -6.6477825e-08 -0.0065722759 0 22723400 -0.0065722764 -0.0065722764 -9.9251814e-08 -6.5955573e-07 4.2812449e-07 -6.6324205e-08 -0.0065722764 0 22723500 -0.0065722768 -0.0065722768 -9.8307263e-08 -6.5136689e-07 4.2261851e-07 -6.6173407e-08 -0.0065722768 0 22723600 -0.0065722773 -0.0065722773 -9.7381708e-08 -6.4334521e-07 4.1722527e-07 -6.6025186e-08 -0.0065722773 0 22723666 -0.0065722776 -0.0065722776 -9.6781002e-08 -6.3814045e-07 4.1372612e-07 -6.5928683e-08 -0.0065722776 0 Loop time of 44.0541 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657216670988 -0.00657227757272 -0.00657227757725 Force two-norm initial, final = 2.72701e-05 2.12985e-06 Force max component initial, final = 2.07402e-05 4.64323e-07 Final line search alpha, max atom move = 1 4.64323e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.654 | 39.654 | 39.654 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 2.48 Output | 0.023548 | 0.023548 | 0.023548 | 0.0 | 0.05 Modify | 0.047129 | 0.047129 | 0.047129 | 0.0 | 0.11 Other | | 3.237 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22723666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22723666 -0.0065739272 -0.0065739272 -0.0021963986 0.0055938192 -0.0050891854 -0.0070938297 -0.0065739272 0 22723700 -0.0065739337 -0.0065739337 -1.6375604e-05 0.00088713067 -0.00055785374 -0.00037840374 -0.0065739337 0 22723800 -0.0065739367 -0.0065739367 -4.866303e-07 -2.1257599e-07 -4.7534661e-07 -7.7196831e-07 -0.0065739367 0 22723900 -0.0065739394 -0.0065739394 -4.7245651e-07 -2.2806739e-06 1.4679968e-06 -6.0469242e-07 -0.0065739394 0 22724000 -0.0065739421 -0.0065739421 -4.5719391e-07 -2.2348669e-06 1.4429662e-06 -5.7968109e-07 -0.0065739421 0 22724100 -0.0065739447 -0.0065739447 -4.4264254e-07 -2.1846607e-06 1.4127794e-06 -5.5604641e-07 -0.0065739447 0 22724200 -0.0065739472 -0.0065739472 -4.287691e-07 -2.1358077e-06 1.383248e-06 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-1.21245e-06 7.9865373e-07 -2.3290905e-07 -0.0065739925 0 22727000 -0.0065739936 -0.0065739936 -2.1132285e-07 -1.1893137e-06 7.8341505e-07 -2.2806992e-07 -0.0065739936 0 22727100 -0.0065739948 -0.0065739948 -2.0723042e-07 -1.1667647e-06 7.6853884e-07 -2.2346539e-07 -0.0065739948 0 22727200 -0.0065739959 -0.0065739959 -2.0328415e-07 -1.1447866e-06 7.540164e-07 -2.1908222e-07 -0.0065739959 0 22727300 -0.006573997 -0.006573997 -1.9947735e-07 -1.1233634e-06 7.3983925e-07 -2.1490789e-07 -0.006573997 0 22727400 -0.0065739981 -0.0065739981 -1.9580376e-07 -1.1024796e-06 7.2599901e-07 -2.1093067e-07 -0.0065739981 0 22727500 -0.0065739991 -0.0065739991 -1.9225737e-07 -1.0821201e-06 7.124875e-07 -2.0713948e-07 -0.0065739991 0 22727600 -0.0065740002 -0.0065740002 -1.8883252e-07 -1.0622704e-06 6.9929672e-07 -2.0352391e-07 -0.0065740002 0 22727700 -0.0065740012 -0.0065740012 -1.8552382e-07 -1.0429161e-06 6.8641884e-07 -2.0007417e-07 -0.0065740012 0 22727800 -0.0065740022 -0.0065740022 -1.8232617e-07 -1.0240437e-06 6.7384617e-07 -1.9678101e-07 -0.0065740022 0 22727900 -0.0065740032 -0.0065740032 -1.7923473e-07 -1.0056396e-06 6.615712e-07 -1.9363577e-07 -0.0065740032 0 22728000 -0.0065740042 -0.0065740042 -1.7624489e-07 -9.8769104e-07 6.4958661e-07 -1.9063023e-07 -0.0065740042 0 22728100 -0.0065740051 -0.0065740051 -1.7335227e-07 -9.701853e-07 6.378852e-07 -1.8775671e-07 -0.0065740051 0 22728200 -0.0065740061 -0.0065740061 -1.7055272e-07 -9.5311017e-07 6.2645996e-07 -1.8500794e-07 -0.0065740061 0 22728300 -0.006574007 -0.006574007 -1.6784231e-07 -9.3645382e-07 6.1530402e-07 -1.8237711e-07 -0.006574007 0 22728400 -0.0065740079 -0.0065740079 -1.6521726e-07 -9.202047e-07 6.0441067e-07 -1.7985776e-07 -0.0065740079 0 22728500 -0.0065740088 -0.0065740088 -1.6267403e-07 -9.0435164e-07 5.9377338e-07 -1.7744382e-07 -0.0065740088 0 22728600 -0.0065740097 -0.0065740097 -1.6020921e-07 -8.8888377e-07 5.8338573e-07 -1.7512959e-07 -0.0065740097 0 22728700 -0.0065740106 -0.0065740106 -1.578196e-07 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-0.0065740415 -9.6160482e-08 -4.5799854e-07 2.9165893e-07 -1.2214183e-07 -0.0065740415 0 22733300 -0.0065740421 -0.0065740421 -9.5382337e-08 -4.5263144e-07 2.8801766e-07 -1.2153324e-07 -0.0065740421 0 22733400 -0.0065740426 -0.0065740426 -9.4618906e-08 -4.4737203e-07 2.8445011e-07 -1.2093479e-07 -0.0065740426 0 22733500 -0.0065740432 -0.0065740432 -9.38698e-08 -4.4221769e-07 2.8095444e-07 -1.2034615e-07 -0.0065740432 0 22733600 -0.0065740437 -0.0065740437 -9.3134598e-08 -4.3716577e-07 2.7752891e-07 -1.1976693e-07 -0.0065740437 0 22733666 -0.0065740441 -0.0065740441 -9.2656815e-08 -4.3388641e-07 2.7530564e-07 -1.1938968e-07 -0.0065740441 0 Loop time of 46.4721 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657392724402 -0.00657404407836 -0.00657404408382 Force two-norm initial, final = 2.78987e-05 2.33673e-06 Force max component initial, final = 1.87167e-05 4.98074e-07 Final line search alpha, max atom move = 1 4.98074e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.858 | 41.858 | 41.858 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9097 | 0.9097 | 0.9097 | 0.0 | 1.96 Output | 0.023792 | 0.023792 | 0.023792 | 0.0 | 0.05 Modify | 0.05299 | 0.05299 | 0.05299 | 0.0 | 0.11 Other | | 3.628 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22733666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22733666 -0.0065752135 -0.0065752135 -0.0015295756 0.0060150491 -0.0055411007 -0.0050626752 -0.0065752135 0 22733700 -0.0065752193 -0.0065752193 -1.1385415e-05 0.0009057908 -0.00066380824 -0.0002761388 -0.0065752193 0 22733800 -0.0065752213 -0.0065752213 -2.9012444e-07 1.4720381e-06 -1.7289544e-06 -6.1345709e-07 -0.0065752213 0 22733900 -0.0065752232 -0.0065752232 -2.8325219e-07 -7.806089e-07 4.0773647e-07 -4.7688415e-07 -0.0065752232 0 22734000 -0.006575225 -0.006575225 -2.7520659e-07 -7.694321e-07 4.0566829e-07 -4.6185595e-07 -0.006575225 0 22734100 -0.0065752268 -0.0065752268 -2.6753472e-07 -7.5252634e-07 3.97568e-07 -4.4764582e-07 -0.0065752268 0 22734200 -0.0065752285 -0.0065752285 -2.6022042e-07 -7.3608887e-07 3.896098e-07 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-0.0065753071 -0.0065753071 -8.0265803e-08 -1.7997299e-07 8.4323818e-08 -1.4514824e-07 -0.0065753071 0 22743300 -0.0065753077 -0.0065753077 -7.9779923e-08 -1.7815774e-07 8.32749e-08 -1.4445693e-07 -0.0065753077 0 22743400 -0.0065753082 -0.0065753082 -7.9301887e-08 -1.7637729e-07 8.224695e-08 -1.4377532e-07 -0.0065753082 0 22743500 -0.0065753088 -0.0065753088 -7.8831488e-08 -1.7463077e-07 8.1239438e-08 -1.4310314e-07 -0.0065753088 0 22743600 -0.0065753093 -0.0065753093 -7.8368525e-08 -1.7291734e-07 8.0251882e-08 -1.4244011e-07 -0.0065753093 0 22743666 -0.0065753097 -0.0065753097 -7.8066945e-08 -1.7180421e-07 7.9610791e-08 -1.4200741e-07 -0.0065753097 0 Loop time of 46.0736 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657521351197 -0.00657530967591 -0.00657530968132 Force two-norm initial, final = 2.57672e-05 2.32471e-06 Force max component initial, final = 1.58681e-05 4.66303e-07 Final line search alpha, max atom move = 1 4.66303e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.525 | 41.525 | 41.525 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9685 | 0.9685 | 0.9685 | 0.0 | 2.10 Output | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.05 Modify | 0.084176 | 0.084176 | 0.084176 | 0.0 | 0.18 Other | | 3.473 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22743666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22743666 -0.0065756949 -0.0065756949 -0.00049734461 0.0057762153 -0.0057265718 -0.0015416773 -0.0065756949 0 22743700 -0.0065756993 -0.0065756993 -3.7923154e-06 0.00081782118 -0.0007430129 -8.6185221e-05 -0.0065756993 0 22743800 -0.0065757001 -0.0065757001 -1.0797278e-07 2.2845283e-06 -2.3467582e-06 -2.6168844e-07 -0.0065757001 0 22743900 -0.0065757009 -0.0065757009 -1.0756475e-07 8.0272481e-08 -2.0569672e-07 -1.9727002e-07 -0.0065757009 0 22744000 -0.0065757016 -0.0065757016 -1.0614355e-07 7.2597196e-08 -1.9620084e-07 -1.94827e-07 -0.0065757016 0 22744100 -0.0065757023 -0.0065757023 -1.0477167e-07 7.1036575e-08 -1.9278154e-07 -1.9257005e-07 -0.0065757023 0 22744200 -0.0065757031 -0.0065757031 -1.0344948e-07 6.9528134e-08 -1.894712e-07 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0 22753200 -0.0065757509 -0.0065757509 -5.8231226e-08 1.3709941e-08 -6.9847939e-08 -1.1855568e-07 -0.0065757509 0 22753300 -0.0065757514 -0.0065757514 -5.8015306e-08 1.3515781e-08 -6.9383815e-08 -1.1817788e-07 -0.0065757514 0 22753400 -0.0065757518 -0.0065757518 -5.780164e-08 1.3325322e-08 -6.892701e-08 -1.1780323e-07 -0.0065757518 0 22753500 -0.0065757522 -0.0065757522 -5.7590169e-08 1.3138475e-08 -6.8477342e-08 -1.1743164e-07 -0.0065757522 0 22753600 -0.0065757526 -0.0065757526 -5.7380861e-08 1.2955156e-08 -6.8034666e-08 -1.1706307e-07 -0.0065757526 0 22753666 -0.0065757529 -0.0065757529 -5.7243875e-08 1.2836057e-08 -6.7746246e-08 -1.1682143e-07 -0.0065757529 0 Loop time of 43.9384 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657569494815 -0.00657575290204 -0.00657575290624 Force two-norm initial, final = 2.20124e-05 2.05072e-06 Force max component initial, final = 1.52365e-05 3.67145e-07 Final line search alpha, max atom move = 1 3.67145e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.771 | 39.771 | 39.771 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0206 | 1.0206 | 1.0206 | 0.0 | 2.32 Output | 0.019534 | 0.019534 | 0.019534 | 0.0 | 0.04 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.29 Other | | 2.999 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22753666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22753666 -0.0065749673 -0.0065749673 0.0010161658 0.0053551192 -0.0057928078 0.003486186 -0.0065749673 0 22753700 -0.0065750878 -0.0065750878 2.8255454e-06 0.00069750482 -0.00088335129 0.00019432311 -0.0065750878 0 22753800 -0.0065750885 -0.0065750885 -5.4043703e-08 1.68129e-06 -1.6465348e-06 -1.968863e-07 -0.0065750885 0 22753900 -0.0065750891 -0.0065750891 -5.3159233e-08 -4.3871494e-07 5.1202741e-07 -2.3279018e-07 -0.0065750891 0 22754000 -0.0065750897 -0.0065750897 -5.1680842e-08 -4.3013789e-07 5.0064702e-07 -2.2555165e-07 -0.0065750897 0 22754100 -0.0065750903 -0.0065750903 -5.0308949e-08 -4.1607805e-07 4.8395889e-07 -2.1880769e-07 -0.0065750903 0 22754200 -0.0065750908 -0.0065750908 -4.9037905e-08 -4.0246438e-07 4.6776305e-07 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-2.2045441e-07 2.474169e-07 -1.3879739e-07 -0.0065750989 0 22756100 -0.0065750993 -0.0065750993 -3.700422e-08 -2.131148e-07 2.383862e-07 -1.3628407e-07 -0.0065750993 0 22756200 -0.0065750996 -0.0065750996 -3.6752884e-08 -2.060043e-07 2.296272e-07 -1.3388155e-07 -0.0065750996 0 22756300 -0.0065751 -0.0065751 -3.6522566e-08 -1.9911529e-07 2.2113155e-07 -1.3158396e-07 -0.0065751 0 22756400 -0.0065751004 -0.0065751004 -3.6311678e-08 -1.9244039e-07 2.1289113e-07 -1.2938577e-07 -0.0065751004 0 22756500 -0.0065751007 -0.0065751007 -3.6118733e-08 -1.859725e-07 2.0489808e-07 -1.2728179e-07 -0.0065751007 0 22756600 -0.0065751011 -0.0065751011 -3.5942361e-08 -1.7970476e-07 1.9714482e-07 -1.2526714e-07 -0.0065751011 0 22756700 -0.0065751014 -0.0065751014 -3.578128e-08 -1.7363058e-07 1.8962393e-07 -1.2333719e-07 -0.0065751014 0 22756800 -0.0065751018 -0.0065751018 -3.5634282e-08 -1.6774359e-07 1.8232832e-07 -1.2148757e-07 -0.0065751018 0 22756900 -0.0065751021 -0.0065751021 -3.5500263e-08 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-3.4729707e-08 -1.1791862e-07 1.2034137e-07 -1.0661187e-07 -0.006575105 0 22757900 -0.0065751054 -0.0065751054 -3.4679216e-08 -1.1372914e-07 1.1511141e-07 -1.0541992e-07 -0.0065751054 0 22757999 -0.0065751057 -0.0065751057 -3.4634502e-08 -1.0974584e-07 1.1013659e-07 -1.0429426e-07 -0.0065751057 0 Loop time of 18.9739 on 1 procs for 4333 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657496734451 -0.00657510566741 -0.00657510566741 Force two-norm initial, final = 2.28963e-05 1.76024e-06 Force max component initial, final = 1.52797e-05 3.16611e-07 Final line search alpha, max atom move = 0.5 1.58305e-07 Iterations, force evaluations = 4333 4334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32955 | 0.32955 | 0.32955 | 0.0 | 1.74 Output | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Modify | 0.0044837 | 0.0044837 | 0.0044837 | 0.0 | 0.02 Other | | 1.193 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22757999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22757999 -0.0065726674 -0.0065726674 0.0031790033 0.0048941795 -0.0050909642 0.0097337945 -0.0065726674 0 22758000 -0.0065726684 -0.0065726684 0.0027495105 0.0044167531 -0.0049884507 0.0088202289 -0.0065726684 0 22758100 -0.0065726783 -0.0065726783 -2.4110484e-07 8.2609187e-06 -9.8368626e-06 8.5262941e-07 -0.0065726783 0 22758200 -0.0065726821 -0.0065726821 -2.2678056e-07 -2.6534724e-06 3.5969933e-06 -1.6238626e-06 -0.0065726821 0 22758300 -0.0065726856 -0.0065726856 -2.0899988e-07 -2.6025883e-06 3.5252356e-06 -1.5496469e-06 -0.0065726856 0 22758400 -0.006572689 -0.006572689 -1.9249607e-07 -2.5218321e-06 3.4238582e-06 -1.4795143e-06 -0.006572689 0 22758500 -0.0065726923 -0.0065726923 -1.7718398e-07 -2.443918e-06 3.325592e-06 -1.413226e-06 -0.0065726923 0 22758600 -0.0065726953 -0.0065726953 -1.629808e-07 -2.3688138e-06 3.2304175e-06 -1.350546e-06 -0.0065726953 0 22758700 -0.0065726982 -0.0065726982 -1.4980946e-07 -2.2964032e-06 3.1382317e-06 -1.2912568e-06 -0.0065726982 0 22758800 -0.0065727009 -0.0065727009 -1.375982e-07 -2.2265749e-06 3.0489352e-06 -1.2351549e-06 -0.0065727009 0 22758900 -0.0065727035 -0.0065727035 -1.2628022e-07 -2.1592231e-06 2.9624319e-06 -1.1820495e-06 -0.0065727035 0 22759000 -0.006572706 -0.006572706 -1.1579332e-07 -2.0942467e-06 2.8786291e-06 -1.1317624e-06 -0.006572706 0 22759100 -0.0065727084 -0.0065727084 -1.060796e-07 -2.0315497e-06 2.7974373e-06 -1.0841264e-06 -0.0065727084 0 22759200 -0.0065727106 -0.0065727106 -9.7085162e-08 -1.9710403e-06 2.7187699e-06 -1.0389851e-06 -0.0065727106 0 22759300 -0.0065727127 -0.0065727127 -8.8759808e-08 -1.912631e-06 2.6425434e-06 -9.9619188e-07 -0.0065727127 0 22759400 -0.0065727147 -0.0065727147 -8.1056805e-08 -1.8562382e-06 2.5686773e-06 -9.5560946e-07 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-1.3169998e-07 -0.0065727631 0 22766700 -0.0065727633 -0.0065727633 -3.6776016e-09 -2.9333831e-07 4.1178896e-07 -1.2948345e-07 -0.0065727633 0 22766800 -0.0065727635 -0.0065727635 -3.8805624e-09 -2.8714141e-07 4.0283e-07 -1.2733028e-07 -0.0065727635 0 22766900 -0.0065727638 -0.0065727638 -4.0815348e-09 -2.8110036e-07 3.9409395e-07 -1.252382e-07 -0.0065727638 0 22767000 -0.006572764 -0.006572764 -4.2804189e-09 -2.7521062e-07 3.8557442e-07 -1.2320506e-07 -0.006572764 0 22767100 -0.0065727642 -0.0065727642 -4.4770874e-09 -2.6946776e-07 3.7726528e-07 -1.2122879e-07 -0.0065727642 0 22767200 -0.0065727645 -0.0065727645 -4.6714716e-09 -2.6386758e-07 3.6916055e-07 -1.1930739e-07 -0.0065727645 0 22767300 -0.0065727647 -0.0065727647 -4.8634768e-09 -2.5840591e-07 3.6125445e-07 -1.1743897e-07 -0.0065727647 0 22767400 -0.0065727649 -0.0065727649 -5.0530528e-09 -2.5307881e-07 3.5354136e-07 -1.156217e-07 -0.0065727649 0 22767500 -0.0065727651 -0.0065727651 -5.240132e-09 -2.478824e-07 3.4601586e-07 -1.1385385e-07 -0.0065727651 0 22767600 -0.0065727654 -0.0065727654 -5.4246632e-09 -2.4281295e-07 3.3867267e-07 -1.1213371e-07 -0.0065727654 0 22767700 -0.0065727656 -0.0065727656 -5.6066135e-09 -2.3786684e-07 3.315067e-07 -1.104597e-07 -0.0065727656 0 22767800 -0.0065727658 -0.0065727658 -5.7859344e-09 -2.3304056e-07 3.2451301e-07 -1.0883025e-07 -0.0065727658 0 22767900 -0.006572766 -0.006572766 -5.9626112e-09 -2.2833073e-07 3.1768678e-07 -1.0724388e-07 -0.006572766 0 22767999 -0.0065727662 -0.0065727662 -6.134897e-09 -2.2377948e-07 3.1108921e-07 -1.0571442e-07 -0.0065727662 0 Loop time of 44.0679 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657266740013 -0.00657276619977 -0.00657276620186 Force two-norm initial, final = 3.23761e-05 1.44483e-06 Force max component initial, final = 2.56761e-05 2.26663e-07 Final line search alpha, max atom move = 1 2.26663e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.797 | 39.797 | 39.797 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7902 | 0.7902 | 0.7902 | 0.0 | 1.79 Output | 0.041574 | 0.041574 | 0.041574 | 0.0 | 0.09 Modify | 0.083845 | 0.083845 | 0.083845 | 0.0 | 0.19 Other | | 3.355 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22767999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22767999 -0.0065687793 -0.0065687793 0.0051911105 0.0037619556 -0.004277604 0.01608898 -0.0065687793 0 22768000 -0.0065687814 -0.0065687814 0.0044899114 0.0032248505 -0.0043365937 0.014581477 -0.0065687814 0 22768100 -0.006568802 -0.006568802 -4.3528735e-07 1.9157917e-06 -2.9638093e-06 -2.5784445e-07 -0.006568802 0 22768200 -0.0065688116 -0.0065688116 -3.9949854e-07 -4.8772767e-06 8.1771914e-06 -4.4984103e-06 -0.0065688116 0 22768300 -0.0065688207 -0.0065688207 -3.5865497e-07 -4.7403054e-06 7.9591837e-06 -4.2948432e-06 -0.0065688207 0 22768400 -0.0065688292 -0.0065688292 -3.2101808e-07 -4.5862344e-06 7.7248816e-06 -4.1017014e-06 -0.0065688292 0 22768500 -0.0065688373 -0.0065688373 -2.8634958e-07 -4.4382512e-06 7.4984813e-06 -3.9192788e-06 -0.0065688373 0 22768600 -0.006568845 -0.006568845 -2.54429e-07 -4.2961319e-06 7.2797492e-06 -3.7469043e-06 -0.006568845 0 22768700 -0.0065688523 -0.0065688523 -2.2505208e-07 -4.1596033e-06 7.068401e-06 -3.5839539e-06 -0.0065688523 0 22768800 -0.0065688592 -0.0065688592 -1.9802953e-07 -4.0284065e-06 6.8641635e-06 -3.4298456e-06 -0.0065688592 0 22768900 -0.0065688657 -0.0065688657 -1.7318597e-07 -3.9022967e-06 6.6667747e-06 -3.2840359e-06 -0.0065688657 0 22769000 -0.0065688719 -0.0065688719 -1.5035886e-07 -3.7810421e-06 6.4759829e-06 -3.1460174e-06 -0.0065688719 0 22769100 -0.0065688778 -0.0065688778 -1.2939759e-07 -3.664423e-06 6.2915466e-06 -3.0153164e-06 -0.0065688778 0 22769200 -0.0065688834 -0.0065688834 -1.1016258e-07 -3.5522313e-06 6.1132337e-06 -2.8914902e-06 -0.0065688834 0 22769300 -0.0065688887 -0.0065688887 -9.2524479e-08 -3.4442696e-06 5.9408213e-06 -2.7741251e-06 -0.0065688887 0 22769400 -0.0065688938 -0.0065688938 -7.6363435e-08 -3.3403509e-06 5.7740953e-06 -2.6628347e-06 -0.0065688938 0 22769500 -0.0065688986 -0.0065688986 -6.1568343e-08 -3.2402975e-06 5.61285e-06 -2.5572575e-06 -0.0065688986 0 22769600 -0.0065689031 -0.0065689031 -4.8036263e-08 -3.1439409e-06 5.4568876e-06 -2.4570554e-06 -0.0065689031 0 22769700 -0.0065689075 -0.0065689075 -3.567178e-08 -3.051121e-06 5.3060182e-06 -2.3619125e-06 -0.0065689075 0 22769800 -0.0065689116 -0.0065689116 -2.4386493e-08 -2.9616858e-06 5.160059e-06 -2.2715327e-06 -0.0065689116 0 22769900 -0.0065689156 -0.0065689156 -1.409847e-08 -2.8754908e-06 5.0188346e-06 -2.1856393e-06 -0.0065689156 0 22770000 -0.0065689194 -0.0065689194 -4.731774e-09 -2.7923985e-06 4.8821761e-06 -2.1039729e-06 -0.0065689194 0 22770100 -0.006568923 -0.006568923 3.7839451e-09 -2.7122783e-06 4.7499212e-06 -2.026291e-06 -0.006568923 0 22770200 -0.0065689264 -0.0065689264 1.1513881e-08 -2.635006e-06 4.6219136e-06 -1.9523659e-06 -0.0065689264 0 22770300 -0.0065689297 -0.0065689297 1.8518432e-08 -2.5604631e-06 4.4980032e-06 -1.8819848e-06 -0.0065689297 0 22770400 -0.0065689329 -0.0065689329 2.4853588e-08 -2.4885371e-06 4.3780456e-06 -1.8149478e-06 -0.0065689329 0 22770500 -0.0065689359 -0.0065689359 3.0571185e-08 -2.4191206e-06 4.2619018e-06 -1.7510676e-06 -0.0065689359 0 22770600 -0.0065689388 -0.0065689388 3.571928e-08 -2.3521115e-06 4.1494379e-06 -1.6901686e-06 -0.0065689388 0 22770700 -0.0065689415 -0.0065689415 4.0342366e-08 -2.2874122e-06 4.0405254e-06 -1.6320861e-06 -0.0065689415 0 22770800 -0.0065689442 -0.0065689442 4.4481661e-08 -2.2249299e-06 3.9350403e-06 -1.5766655e-06 -0.0065689442 0 22770900 -0.0065689467 -0.0065689467 4.8175357e-08 -2.1645759e-06 3.8328634e-06 -1.5237615e-06 -0.0065689467 0 22771000 -0.0065689491 -0.0065689491 5.1458817e-08 -2.1062658e-06 3.73388e-06 -1.4732378e-06 -0.0065689491 0 22771100 -0.0065689515 -0.0065689515 5.4364771e-08 -2.0499188e-06 3.6379796e-06 -1.4249665e-06 -0.0065689515 0 22771200 -0.0065689537 -0.0065689537 5.6923559e-08 -1.9954579e-06 3.5450558e-06 -1.3788272e-06 -0.0065689537 0 22771300 -0.0065689559 -0.0065689559 5.916324e-08 -1.9428095e-06 3.4550061e-06 -1.3347069e-06 -0.0065689559 0 22771400 -0.006568958 -0.006568958 6.1109812e-08 -1.8919034e-06 3.367732e-06 -1.2924991e-06 -0.006568958 0 22771500 -0.00656896 -0.00656896 6.2787314e-08 -1.8426724e-06 3.2831383e-06 -1.252104e-06 -0.00656896 0 22771600 -0.0065689619 -0.0065689619 6.4218011e-08 -1.7950523e-06 3.2011337e-06 -1.2134274e-06 -0.0065689619 0 22771700 -0.0065689638 -0.0065689638 6.5422499e-08 -1.7489816e-06 3.1216299e-06 -1.1763807e-06 -0.0065689638 0 22771800 -0.0065689655 -0.0065689655 6.6419834e-08 -1.7044019e-06 3.044542e-06 -1.1408806e-06 -0.0065689655 0 22771900 -0.0065689673 -0.0065689673 6.7227629e-08 -1.6612567e-06 2.9697882e-06 -1.1068486e-06 -0.0065689673 0 22772000 -0.0065689689 -0.0065689689 6.7862184e-08 -1.6194924e-06 2.8972896e-06 -1.0742106e-06 -0.0065689689 0 22772100 -0.0065689705 -0.0065689705 6.8338581e-08 -1.5790575e-06 2.8269703e-06 -1.042897e-06 -0.0065689705 0 22772200 -0.0065689721 -0.0065689721 6.8670736e-08 -1.5399028e-06 2.758757e-06 -1.0128421e-06 -0.0065689721 0 22772300 -0.0065689736 -0.0065689736 6.8871516e-08 -1.501981e-06 2.6925792e-06 -9.8398371e-07 -0.0065689736 0 22772400 -0.0065689751 -0.0065689751 6.8952818e-08 -1.4652469e-06 2.6283689e-06 -9.5626349e-07 -0.0065689751 0 22772500 -0.0065689765 -0.0065689765 6.8925619e-08 -1.4296573e-06 2.5660603e-06 -9.2962622e-07 -0.0065689765 0 22772600 -0.0065689778 -0.0065689778 6.8800068e-08 -1.3951705e-06 2.5055904e-06 -9.0401976e-07 -0.0065689778 0 22772700 -0.0065689791 -0.0065689791 6.8585507e-08 -1.3617468e-06 2.4468982e-06 -8.7939492e-07 -0.0065689791 0 22772800 -0.0065689804 -0.0065689804 6.8290594e-08 -1.3293479e-06 2.3899248e-06 -8.5570517e-07 -0.0065689804 0 22772900 -0.0065689817 -0.0065689817 6.7923265e-08 -1.2979373e-06 2.3346137e-06 -8.3290659e-07 -0.0065689817 0 22773000 -0.0065689829 -0.0065689829 6.749089e-08 -1.2674797e-06 2.28091e-06 -8.109576e-07 -0.0065689829 0 22773100 -0.006568984 -0.006568984 6.7000219e-08 -1.2379415e-06 2.2287611e-06 -7.8981891e-07 -0.006568984 0 22773200 -0.0065689852 -0.0065689852 6.6457489e-08 -1.2092903e-06 2.1781162e-06 -7.6945335e-07 -0.0065689852 0 22773300 -0.0065689863 -0.0065689863 6.5868437e-08 -1.181495e-06 2.128926e-06 -7.498257e-07 -0.0065689863 0 22773400 -0.0065689873 -0.0065689873 6.5238343e-08 -1.1545258e-06 2.0811435e-06 -7.3090266e-07 -0.0065689873 0 22773500 -0.0065689884 -0.0065689884 6.4572074e-08 -1.1283539e-06 2.0347227e-06 -7.1265265e-07 -0.0065689884 0 22773600 -0.0065689894 -0.0065689894 6.3874073e-08 -1.1029518e-06 1.9896198e-06 -6.9504578e-07 -0.0065689894 0 22773700 -0.0065689903 -0.0065689903 6.3148456e-08 -1.078293e-06 1.9457921e-06 -6.7805368e-07 -0.0065689903 0 22773800 -0.0065689913 -0.0065689913 6.2398982e-08 -1.0543521e-06 1.9031986e-06 -6.6164949e-07 -0.0065689913 0 22773900 -0.0065689922 -0.0065689922 6.1629092e-08 -1.0311047e-06 1.8617997e-06 -6.458077e-07 -0.0065689922 0 22774000 -0.0065689931 -0.0065689931 6.0841956e-08 -1.0085272e-06 1.8215571e-06 -6.3050412e-07 -0.0065689931 0 22774100 -0.006568994 -0.006568994 6.004047e-08 -9.8659688e-07 1.7824341e-06 -6.1571578e-07 -0.006568994 0 22774200 -0.0065689949 -0.0065689949 5.922727e-08 -9.6529214e-07 1.7443948e-06 -6.0142088e-07 -0.0065689949 0 22774300 -0.0065689957 -0.0065689957 5.8404788e-08 -9.4459196e-07 1.707405e-06 -5.8759869e-07 -0.0065689957 0 22774400 -0.0065689965 -0.0065689965 5.7575227e-08 -9.2447622e-07 1.6714314e-06 -5.7422953e-07 -0.0065689965 0 22774500 -0.0065689973 -0.0065689973 5.6740603e-08 -9.0492552e-07 1.636442e-06 -5.6129467e-07 -0.0065689973 0 22774600 -0.0065689981 -0.0065689981 5.5902736e-08 -8.8592119e-07 1.6024057e-06 -5.4877633e-07 -0.0065689981 0 22774700 -0.0065689989 -0.0065689989 5.5063301e-08 -8.6744528e-07 1.5692928e-06 -5.3665756e-07 -0.0065689989 0 22774800 -0.0065689996 -0.0065689996 5.4223807e-08 -8.4948045e-07 1.5370741e-06 -5.2492227e-07 -0.0065689996 0 22774900 -0.0065690003 -0.0065690003 5.3385625e-08 -8.3201005e-07 1.505722e-06 -5.1355509e-07 -0.0065690003 0 22775000 -0.0065690011 -0.0065690011 5.2549987e-08 -8.1501803e-07 1.4752094e-06 -5.0254142e-07 -0.0065690011 0 22775100 -0.0065690018 -0.0065690018 5.171802e-08 -7.984889e-07 1.4455103e-06 -4.9186732e-07 -0.0065690018 0 22775200 -0.0065690024 -0.0065690024 5.0890708e-08 -7.8240778e-07 1.4165995e-06 -4.8151957e-07 -0.0065690024 0 22775300 -0.0065690031 -0.0065690031 5.0068971e-08 -7.6676028e-07 1.3884527e-06 -4.714855e-07 -0.0065690031 0 22775400 -0.0065690037 -0.0065690037 4.9253601e-08 -7.5153256e-07 1.3610464e-06 -4.6175304e-07 -0.0065690037 0 22775500 -0.0065690044 -0.0065690044 4.8445333e-08 -7.3671127e-07 1.334358e-06 -4.5231069e-07 -0.0065690044 0 22775600 -0.006569005 -0.006569005 4.76448e-08 -7.2228353e-07 1.3083654e-06 -4.4314746e-07 -0.006569005 0 22775700 -0.0065690056 -0.0065690056 4.6852556e-08 -7.0823694e-07 1.2830475e-06 -4.3425289e-07 -0.0065690056 0 22775800 -0.0065690062 -0.0065690062 4.6069106e-08 -6.9455951e-07 1.2583838e-06 -4.2561694e-07 -0.0065690062 0 22775900 -0.0065690068 -0.0065690068 4.5294881e-08 -6.8123971e-07 1.2343544e-06 -4.1723007e-07 -0.0065690068 0 22776000 -0.0065690074 -0.0065690074 4.4530263e-08 -6.6826638e-07 1.2109403e-06 -4.0908312e-07 -0.0065690074 0 22776100 -0.0065690079 -0.0065690079 4.3775573e-08 -6.5562877e-07 1.1881229e-06 -4.0116736e-07 -0.0065690079 0 22776200 -0.0065690085 -0.0065690085 4.3031077e-08 -6.4331651e-07 1.1658842e-06 -3.9347444e-07 -0.0065690085 0 22776300 -0.006569009 -0.006569009 4.2297029e-08 -6.3131956e-07 1.144207e-06 -3.8599634e-07 -0.006569009 0 22776400 -0.0065690096 -0.0065690096 4.1573601e-08 -6.1962827e-07 1.1230745e-06 -3.7872544e-07 -0.0065690096 0 22776500 -0.0065690101 -0.0065690101 4.0860944e-08 -6.0823332e-07 1.1024706e-06 -3.716544e-07 -0.0065690101 0 22776600 -0.0065690106 -0.0065690106 4.0159188e-08 -5.9712567e-07 1.0823795e-06 -3.6477623e-07 -0.0065690106 0 22776700 -0.0065690111 -0.0065690111 3.9468417e-08 -5.8629663e-07 1.0627861e-06 -3.580842e-07 -0.0065690111 0 22776800 -0.0065690116 -0.0065690116 3.8788707e-08 -5.7573778e-07 1.0436758e-06 -3.5157186e-07 -0.0065690116 0 22776900 -0.0065690121 -0.0065690121 3.8120076e-08 -5.65441e-07 1.0250343e-06 -3.4523307e-07 -0.0065690121 0 22777000 -0.0065690125 -0.0065690125 3.7462534e-08 -5.5539846e-07 1.006848e-06 -3.3906191e-07 -0.0065690125 0 22777100 -0.006569013 -0.006569013 3.6816089e-08 -5.4560257e-07 9.8910355e-07 -3.3305271e-07 -0.006569013 0 22777200 -0.0065690135 -0.0065690135 3.6180701e-08 -5.36046e-07 9.7178815e-07 -3.2720004e-07 -0.0065690135 0 22777300 -0.0065690139 -0.0065690139 3.5556337e-08 -5.2672167e-07 9.5488934e-07 -3.2149866e-07 -0.0065690139 0 22777400 -0.0065690144 -0.0065690144 3.4942919e-08 -5.1762275e-07 9.3839509e-07 -3.1594359e-07 -0.0065690144 0 22777500 -0.0065690148 -0.0065690148 3.4340397e-08 -5.087426e-07 9.2229378e-07 -3.1052999e-07 -0.0065690148 0 22777600 -0.0065690152 -0.0065690152 3.3748667e-08 -5.0007485e-07 9.0657411e-07 -3.0525326e-07 -0.0065690152 0 22777700 -0.0065690157 -0.0065690157 3.3167636e-08 -4.916133e-07 8.9122517e-07 -3.0010896e-07 -0.0065690157 0 22777800 -0.0065690161 -0.0065690161 3.2597198e-08 -4.8335197e-07 8.7623639e-07 -2.9509283e-07 -0.0065690161 0 22777900 -0.0065690165 -0.0065690165 3.2037234e-08 -4.7528508e-07 8.6159756e-07 -2.9020078e-07 -0.0065690165 0 22777999 -0.0065690169 -0.0065690169 3.1493077e-08 -4.6748489e-07 8.474401e-07 -2.8547598e-07 -0.0065690169 0 Loop time of 44.1075 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656877933364 -0.0065690168738 -0.00656901687779 Force two-norm initial, final = 4.6198e-05 1.9978e-06 Force max component initial, final = 4.24478e-05 4.5733e-07 Final line search alpha, max atom move = 1 4.5733e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.916 | 39.916 | 39.916 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92171 | 0.92171 | 0.92171 | 0.0 | 2.09 Output | 0.023693 | 0.023693 | 0.023693 | 0.0 | 0.05 Modify | 0.010526 | 0.010526 | 0.010526 | 0.0 | 0.02 Other | | 3.236 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22777999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22777999 -0.0065638651 -0.0065638651 0.006712945 0.0021731664 -0.0036229271 0.021588596 -0.0065638651 0 22778000 -0.0065638685 -0.0065638685 0.0058063255 0.0016396815 -0.0037982943 0.019577589 -0.0065638685 0 22778100 -0.0065639041 -0.0065639041 -5.1668905e-07 -3.3218164e-06 5.1485237e-06 -3.3767745e-06 -0.0065639041 0 22778200 -0.0065639219 -0.0065639219 -4.6027414e-07 -5.8785459e-06 1.3584954e-05 -9.0872302e-06 -0.0065639219 0 22778300 -0.0065639387 -0.0065639387 -3.9395891e-07 -5.684532e-06 1.3180362e-05 -8.6777066e-06 -0.0065639387 0 22778400 -0.0065639546 -0.0065639546 -3.3342286e-07 -5.4860796e-06 1.2775375e-05 -8.2895638e-06 -0.0065639546 0 22778500 -0.0065639696 -0.0065639696 -2.7820668e-07 -5.2963806e-06 1.2385143e-05 -7.9233826e-06 -0.0065639696 0 22778600 -0.0065639838 -0.0065639838 -2.2788584e-07 -5.1150103e-06 1.2009099e-05 -7.5777466e-06 -0.0065639838 0 22778700 -0.0065639972 -0.0065639972 -1.82069e-07 -4.9415329e-06 1.1646666e-05 -7.2513397e-06 -0.0065639972 0 22778800 -0.0065640099 -0.0065640099 -1.4039541e-07 -4.7755389e-06 1.129729e-05 -6.9429374e-06 -0.0065640099 0 22778900 -0.006564022 -0.006564022 -1.0253243e-07 -4.6166436e-06 1.0960446e-05 -6.6513999e-06 -0.006564022 0 22779000 -0.0065640335 -0.0065640335 -6.8173426e-08 -4.4644848e-06 1.0635631e-05 -6.3756662e-06 -0.0065640335 0 22779100 -0.0065640444 -0.0065640444 -3.7035677e-08 -4.3187221e-06 1.0322363e-05 -6.1147482e-06 -0.0065640444 0 22779200 -0.0065640547 -0.0065640547 -8.8585279e-09 -4.1790348e-06 1.0020184e-05 -5.8677252e-06 -0.0065640547 0 22779300 -0.0065640645 -0.0065640645 1.6598335e-08 -4.045121e-06 9.7286552e-06 -5.6337392e-06 -0.0065640645 0 22779400 -0.0065640739 -0.0065640739 3.9556464e-08 -3.9166961e-06 9.4473559e-06 -5.4119904e-06 -0.0065640739 0 22779500 -0.0065640828 -0.0065640828 6.0220122e-08 -3.7934918e-06 9.175885e-06 -5.2017329e-06 -0.0065640828 0 22779600 -0.0065640913 -0.0065640913 7.8777622e-08 -3.6752549e-06 8.9138585e-06 -5.0022707e-06 -0.0065640913 0 22779700 -0.0065640994 -0.0065640994 9.5402534e-08 -3.5617468e-06 8.660909e-06 -4.8129546e-06 -0.0065640994 0 22779800 -0.0065641071 -0.0065641071 1.1025488e-07 -3.4527419e-06 8.4166846e-06 -4.6331781e-06 -0.0065641071 0 22779900 -0.0065641145 -0.0065641145 1.2348214e-07 -3.3480272e-06 8.1808488e-06 -4.4623752e-06 -0.0065641145 0 22780000 -0.0065641215 -0.0065641215 1.3522026e-07 -3.2474014e-06 7.953079e-06 -4.3000168e-06 -0.0065641215 0 22780100 -0.0065641283 -0.0065641283 1.4559451e-07 -3.1506742e-06 7.7330665e-06 -4.1456088e-06 -0.0065641283 0 22780200 -0.0065641347 -0.0065641347 1.5472033e-07 -3.0576656e-06 7.5205156e-06 -3.998689e-06 -0.0065641347 0 22780300 -0.0065641409 -0.0065641409 1.627041e-07 -2.9682052e-06 7.3151427e-06 -3.8588252e-06 -0.0065641409 0 22780400 -0.0065641468 -0.0065641468 1.6964379e-07 -2.8821317e-06 7.1166762e-06 -3.7256132e-06 -0.0065641468 0 22780500 -0.0065641524 -0.0065641524 1.756297e-07 -2.7992923e-06 6.9248559e-06 -3.5986745e-06 -0.0065641524 0 22780600 -0.0065641579 -0.0065641579 1.8074494e-07 -2.7195423e-06 6.739432e-06 -3.477655e-06 -0.0065641579 0 22780700 -0.0065641631 -0.0065641631 1.8506607e-07 -2.6427444e-06 6.5601654e-06 -3.3622228e-06 -0.0065641631 0 22780800 -0.0065641681 -0.0065641681 1.8866359e-07 -2.5687685e-06 6.3868263e-06 -3.2520671e-06 -0.0065641681 0 22780900 -0.0065641729 -0.0065641729 1.9160237e-07 -2.4974911e-06 6.2191948e-06 -3.1468965e-06 -0.0065641729 0 22781000 -0.0065641776 -0.0065641776 1.9394212e-07 -2.428795e-06 6.0570594e-06 -3.046438e-06 -0.0065641776 0 22781100 -0.006564182 -0.006564182 1.957378e-07 -2.3625688e-06 5.9002175e-06 -2.9504353e-06 -0.006564182 0 22781200 -0.0065641863 -0.0065641863 1.9703992e-07 -2.2987069e-06 5.7484746e-06 -2.858648e-06 -0.0065641863 0 22781300 -0.0065641905 -0.0065641905 1.9789497e-07 -2.2371088e-06 5.601644e-06 -2.7708504e-06 -0.0065641905 0 22781400 -0.0065641945 -0.0065641945 1.9834568e-07 -2.1776788e-06 5.4595464e-06 -2.6868306e-06 -0.0065641945 0 22781500 -0.0065641983 -0.0065641983 1.9843131e-07 -2.1203263e-06 5.3220098e-06 -2.6063895e-06 -0.0065641983 0 22781600 -0.006564202 -0.006564202 1.9818794e-07 -2.0649647e-06 5.1888687e-06 -2.5293401e-06 -0.006564202 0 22781700 -0.0065642056 -0.0065642056 1.976487e-07 -2.0115118e-06 5.0599645e-06 -2.4555066e-06 -0.0065642056 0 22781800 -0.0065642091 -0.0065642091 1.9684401e-07 -1.9598892e-06 4.9351447e-06 -2.3847234e-06 -0.0065642091 0 22781900 -0.0065642125 -0.0065642125 1.9580177e-07 -1.9100224e-06 4.8142627e-06 -2.316835e-06 -0.0065642125 0 22782000 -0.0065642157 -0.0065642157 1.9454759e-07 -1.8618402e-06 4.6971779e-06 -2.2516949e-06 -0.0065642157 0 22782100 -0.0065642189 -0.0065642189 1.9310493e-07 -1.8152749e-06 4.5837549e-06 -2.1891652e-06 -0.0065642189 0 22782200 -0.0065642219 -0.0065642219 1.9149529e-07 -1.7702619e-06 4.4738637e-06 -2.1291159e-06 -0.0065642219 0 22782300 -0.0065642249 -0.0065642249 1.8973839e-07 -1.7267395e-06 4.3673794e-06 -2.0714247e-06 -0.0065642249 0 22782400 -0.0065642277 -0.0065642277 1.8785222e-07 -1.684649e-06 4.2641817e-06 -2.015976e-06 -0.0065642277 0 22782500 -0.0065642305 -0.0065642305 1.8585327e-07 -1.6439343e-06 4.1641552e-06 -1.9626611e-06 -0.0065642305 0 22782600 -0.0065642332 -0.0065642332 1.8375659e-07 -1.6045416e-06 4.0671887e-06 -1.9113773e-06 -0.0065642332 0 22782700 -0.0065642358 -0.0065642358 1.8157595e-07 -1.56642e-06 3.9731753e-06 -1.8620275e-06 -0.0065642358 0 22782800 -0.0065642384 -0.0065642384 1.793239e-07 -1.5295204e-06 3.8820124e-06 -1.8145203e-06 -0.0065642384 0 22782900 -0.0065642409 -0.0065642409 1.7701187e-07 -1.4937962e-06 3.793601e-06 -1.7687692e-06 -0.0065642409 0 22783000 -0.0065642433 -0.0065642433 1.7465025e-07 -1.4592028e-06 3.7078461e-06 -1.7246925e-06 -0.0065642433 0 22783100 -0.0065642456 -0.0065642456 1.7224856e-07 -1.4256973e-06 3.624656e-06 -1.682213e-06 -0.0065642456 0 22783200 -0.0065642479 -0.0065642479 1.6981538e-07 -1.3932389e-06 3.5439427e-06 -1.6412576e-06 -0.0065642479 0 22783300 -0.0065642501 -0.0065642501 1.6735853e-07 -1.3617887e-06 3.4656214e-06 -1.6017571e-06 -0.0065642501 0 22783400 -0.0065642523 -0.0065642523 1.6488509e-07 -1.331309e-06 3.3896105e-06 -1.5636462e-06 -0.0065642523 0 22783500 -0.0065642544 -0.0065642544 1.6240146e-07 -1.3017642e-06 3.3158314e-06 -1.5268629e-06 -0.0065642544 0 22783600 -0.0065642565 -0.0065642565 1.5991341e-07 -1.2731199e-06 3.2442086e-06 -1.4913484e-06 -0.0065642565 0 22783700 -0.0065642585 -0.0065642585 1.5742617e-07 -1.2453432e-06 3.1746691e-06 -1.4570473e-06 -0.0065642585 0 22783800 -0.0065642605 -0.0065642605 1.5494442e-07 -1.2184028e-06 3.1071428e-06 -1.4239067e-06 -0.0065642605 0 22783900 -0.0065642624 -0.0065642624 1.5247238e-07 -1.1922684e-06 3.0415622e-06 -1.3918767e-06 -0.0065642624 0 22784000 -0.0065642643 -0.0065642643 1.500138e-07 -1.1669111e-06 2.9778622e-06 -1.3609097e-06 -0.0065642643 0 22784100 -0.0065642661 -0.0065642661 1.4757205e-07 -1.1423032e-06 2.9159802e-06 -1.3309608e-06 -0.0065642661 0 22784200 -0.0065642679 -0.0065642679 1.4515011e-07 -1.1184181e-06 2.8558557e-06 -1.3019872e-06 -0.0065642679 0 22784300 -0.0065642696 -0.0065642696 1.4275066e-07 -1.0952303e-06 2.7974305e-06 -1.2739482e-06 -0.0065642696 0 22784400 -0.0065642713 -0.0065642713 1.4037601e-07 -1.0727153e-06 2.7406486e-06 -1.2468053e-06 -0.0065642713 0 22784500 -0.006564273 -0.006564273 1.3802822e-07 -1.0508495e-06 2.685456e-06 -1.2205218e-06 -0.006564273 0 22784600 -0.0065642747 -0.0065642747 1.3570908e-07 -1.0296105e-06 2.6318005e-06 -1.1950627e-06 -0.0065642747 0 22784700 -0.0065642763 -0.0065642763 1.3342015e-07 -1.0089766e-06 2.5796319e-06 -1.1703949e-06 -0.0065642763 0 22784800 -0.0065642778 -0.0065642778 1.3116277e-07 -9.8892696e-07 2.5289019e-06 -1.1464867e-06 -0.0065642778 0 22784900 -0.0065642794 -0.0065642794 1.2893806e-07 -9.6944161e-07 2.4795638e-06 -1.123308e-06 -0.0065642794 0 22785000 -0.0065642809 -0.0065642809 1.2674699e-07 -9.5050133e-07 2.4315725e-06 -1.1008302e-06 -0.0065642809 0 22785100 -0.0065642824 -0.0065642824 1.2459035e-07 -9.3208769e-07 2.3848847e-06 -1.079026e-06 -0.0065642824 0 22785200 -0.0065642838 -0.0065642838 1.2246877e-07 -9.1418293e-07 2.3394585e-06 -1.0578693e-06 -0.0065642838 0 22785300 -0.0065642852 -0.0065642852 1.2038276e-07 -8.9677001e-07 2.2952536e-06 -1.0373353e-06 -0.0065642852 0 22785400 -0.0065642866 -0.0065642866 1.183327e-07 -8.7983251e-07 2.252231e-06 -1.0174004e-06 -0.0065642866 0 22785500 -0.006564288 -0.006564288 1.1631887e-07 -8.6335465e-07 2.2103531e-06 -9.9804186e-07 -0.006564288 0 22785600 -0.0065642893 -0.0065642893 1.1434142e-07 -8.4732125e-07 2.1695837e-06 -9.7923821e-07 -0.0065642893 0 22785700 -0.0065642906 -0.0065642906 1.1240043e-07 -8.3171772e-07 2.1298878e-06 -9.6096882e-07 -0.0065642906 0 22785800 -0.0065642919 -0.0065642919 1.104959e-07 -8.1652998e-07 2.0912317e-06 -9.4321403e-07 -0.0065642919 0 22785900 -0.0065642932 -0.0065642932 1.0862773e-07 -8.0174452e-07 2.0535828e-06 -9.2595503e-07 -0.0065642932 0 22786000 -0.0065642944 -0.0065642944 1.067958e-07 -7.8734828e-07 2.0169095e-06 -9.0917385e-07 -0.0065642944 0 22786100 -0.0065642957 -0.0065642957 1.0499988e-07 -7.7332874e-07 1.9811817e-06 -8.928533e-07 -0.0065642957 0 22786200 -0.0065642969 -0.0065642969 1.0323971e-07 -7.596738e-07 1.9463699e-06 -8.7697695e-07 -0.0065642969 0 22786300 -0.0065642981 -0.0065642981 1.01515e-07 -7.4637184e-07 1.9124459e-06 -8.6152904e-07 -0.0065642981 0 22786400 -0.0065642992 -0.0065642992 9.9825383e-08 -7.3341164e-07 1.8793823e-06 -8.4649455e-07 -0.0065642992 0 22786500 -0.0065643004 -0.0065643004 9.8170474e-08 -7.2078238e-07 1.8471528e-06 -8.3185905e-07 -0.0065643004 0 22786600 -0.0065643015 -0.0065643015 9.6549859e-08 -7.0847364e-07 1.8157319e-06 -8.1760872e-07 -0.0065643015 0 22786700 -0.0065643026 -0.0065643026 9.4963091e-08 -6.9647539e-07 1.785095e-06 -8.0373034e-07 -0.0065643026 0 22786800 -0.0065643037 -0.0065643037 9.340969e-08 -6.8477796e-07 1.7552183e-06 -7.9021123e-07 -0.0065643037 0 22786900 -0.0065643048 -0.0065643048 9.1889167e-08 -6.7337201e-07 1.7260787e-06 -7.7703921e-07 -0.0065643048 0 22787000 -0.0065643058 -0.0065643058 9.040102e-08 -6.6224851e-07 1.6976542e-06 -7.6420265e-07 -0.0065643058 0 22787100 -0.0065643068 -0.0065643068 8.8944704e-08 -6.5139882e-07 1.6699233e-06 -7.5169036e-07 -0.0065643068 0 22787200 -0.0065643079 -0.0065643079 8.7519697e-08 -6.4081454e-07 1.6428652e-06 -7.3949159e-07 -0.0065643079 0 22787300 -0.0065643089 -0.0065643089 8.612545e-08 -6.3048757e-07 1.61646e-06 -7.2759606e-07 -0.0065643089 0 22787400 -0.0065643099 -0.0065643099 8.4761396e-08 -6.2041014e-07 1.5906882e-06 -7.1599386e-07 -0.0065643099 0 22787500 -0.0065643108 -0.0065643108 8.3426981e-08 -6.1057471e-07 1.5655312e-06 -7.0467551e-07 -0.0065643108 0 22787600 -0.0065643118 -0.0065643118 8.2121647e-08 -6.00974e-07 1.5409708e-06 -6.9363185e-07 -0.0065643118 0 22787700 -0.0065643127 -0.0065643127 8.0844814e-08 -5.9160101e-07 1.5169896e-06 -6.8285414e-07 -0.0065643127 0 22787800 -0.0065643137 -0.0065643137 7.9595917e-08 -5.8244895e-07 1.4935706e-06 -6.7233393e-07 -0.0065643137 0 22787900 -0.0065643146 -0.0065643146 7.8374384e-08 -5.7351129e-07 1.4706976e-06 -6.6206312e-07 -0.0065643146 0 22787999 -0.0065643155 -0.0065643155 7.7191469e-08 -5.6486799e-07 1.4485754e-06 -6.5213304e-07 -0.0065643155 0 Loop time of 43.8539 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656386505107 -0.00656431547464 -0.00656431548362 Force two-norm initial, final = 5.97367e-05 2.99659e-06 Force max component initial, final = 5.69749e-05 7.65032e-07 Final line search alpha, max atom move = 1 7.65032e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1346 | 1.1346 | 1.1346 | 0.0 | 2.59 Output | 0.0030372 | 0.0030372 | 0.0030372 | 0.0 | 0.01 Modify | 0.087955 | 0.087955 | 0.087955 | 0.0 | 0.20 Other | | 3.083 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22787999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22787999 -0.006558215 -0.006558215 0.0080426662 0.00092715406 -0.002470765 0.025671609 -0.006558215 0 22788000 -0.0065582198 -0.0065582198 0.0069571614 0.00038636718 -0.0027865186 0.023271636 -0.0065582198 0 22788100 -0.0065582696 -0.0065582696 -3.0242671e-07 -5.8392577e-06 1.2616567e-05 -7.6845894e-06 -0.0065582696 0 22788200 -0.0065582952 -0.0065582952 -2.3937334e-07 -4.6521551e-06 1.8156414e-05 -1.4222378e-05 -0.0065582952 0 22788300 -0.0065583193 -0.0065583193 -1.595697e-07 -4.4760272e-06 1.7580935e-05 -1.3583616e-05 -0.0065583193 0 22788400 -0.0065583421 -0.0065583421 -8.7664662e-08 -4.3044215e-06 1.7020578e-05 -1.297915e-05 -0.0065583421 0 22788500 -0.0065583636 -0.0065583636 -2.2988943e-08 -4.1413819e-06 1.6481843e-05 -1.2409428e-05 -0.0065583636 0 22788600 -0.0065583841 -0.0065583841 3.5077536e-08 -3.9864114e-06 1.5963798e-05 -1.1872154e-05 -0.0065583841 0 22788700 -0.0065584034 -0.0065584034 8.7103601e-08 -3.839033e-06 1.5465538e-05 -1.1365195e-05 -0.0065584034 0 22788800 -0.0065584217 -0.0065584217 1.3361104e-07 -3.6988015e-06 1.4986207e-05 -1.0886573e-05 -0.0065584217 0 22788900 -0.0065584391 -0.0065584391 1.7507851e-07 -3.5653019e-06 1.4524989e-05 -1.0434452e-05 -0.0065584391 0 22789000 -0.0065584556 -0.0065584556 2.119451e-07 -3.4381466e-06 1.4081108e-05 -1.0007126e-05 -0.0065584556 0 22789100 -0.0065584713 -0.0065584713 2.4461359e-07 -3.3169736e-06 1.3653825e-05 -9.6030108e-06 -0.0065584713 0 22789200 -0.0065584862 -0.0065584862 2.7345343e-07 -3.2014446e-06 1.3242438e-05 -9.2206328e-06 -0.0065584862 0 22789300 -0.0065585005 -0.0065585005 2.9880348e-07 -3.0912436e-06 1.2846276e-05 -8.8586221e-06 -0.0065585005 0 22789400 -0.006558514 -0.006558514 3.2097452e-07 -2.9860744e-06 1.2464702e-05 -8.5157045e-06 -0.006558514 0 22789500 -0.0065585269 -0.0065585269 3.4025155e-07 -2.8856603e-06 1.2097109e-05 -8.190694e-06 -0.0065585269 0 22789600 -0.0065585392 -0.0065585392 3.5689591e-07 -2.7897418e-06 1.1742916e-05 -7.8824864e-06 -0.0065585392 0 22789700 -0.006558551 -0.006558551 3.7114721e-07 -2.6980759e-06 1.1401571e-05 -7.5900532e-06 -0.006558551 0 22789800 -0.0065585622 -0.0065585622 3.832251e-07 -2.6104347e-06 1.1072546e-05 -7.312436e-06 -0.0065585622 0 22789900 -0.0065585729 -0.0065585729 3.9333088e-07 -2.5266047e-06 1.0755339e-05 -7.0487413e-06 -0.0065585729 0 22790000 -0.0065585832 -0.0065585832 4.0164905e-07 -2.4463851e-06 1.0449468e-05 -6.7981362e-06 -0.0065585832 0 22790100 -0.0065585931 -0.0065585931 4.0834864e-07 -2.3695877e-06 1.0154477e-05 -6.5598431e-06 -0.0065585931 0 22790200 -0.0065586025 -0.0065586025 4.1358448e-07 -2.2960355e-06 9.8699257e-06 -6.3331367e-06 -0.0065586025 0 22790300 -0.0065586116 -0.0065586116 4.1749837e-07 -2.2255623e-06 9.5953968e-06 -6.1173394e-06 -0.0065586116 0 22790400 -0.0065586203 -0.0065586203 4.202201e-07 -2.1580115e-06 9.3304903e-06 -5.9118185e-06 -0.0065586203 0 22790500 -0.0065586286 -0.0065586286 4.2186851e-07 -2.0932362e-06 9.0748242e-06 -5.7159825e-06 -0.0065586286 0 22790600 -0.0065586367 -0.0065586367 4.225523e-07 -2.0310977e-06 8.828033e-06 -5.5292784e-06 -0.0065586367 0 22790700 -0.0065586444 -0.0065586444 4.2237088e-07 -1.9714656e-06 8.5897674e-06 -5.3511892e-06 -0.0065586444 0 22790800 -0.0065586518 -0.0065586518 4.2141519e-07 -1.914217e-06 8.3596934e-06 -5.1812308e-06 -0.0065586518 0 22790900 -0.006558659 -0.006558659 4.1976829e-07 -1.8592359e-06 8.1374911e-06 -5.0189503e-06 -0.006558659 0 22791000 -0.0065586659 -0.0065586659 4.1750607e-07 -1.8064131e-06 7.9228548e-06 -4.8639234e-06 -0.0065586659 0 22791100 -0.0065586726 -0.0065586726 4.1469783e-07 -1.7556454e-06 7.7154915e-06 -4.7157527e-06 -0.0065586726 0 22791200 -0.0065586791 -0.0065586791 4.114068e-07 -1.7068353e-06 7.5151212e-06 -4.5740654e-06 -0.0065586791 0 22791300 -0.0065586853 -0.0065586853 4.0769065e-07 -1.659891e-06 7.3214752e-06 -4.4385123e-06 -0.0065586853 0 22791400 -0.0065586913 -0.0065586913 4.0360194e-07 -1.6147254e-06 7.1342968e-06 -4.3087656e-06 -0.0065586913 0 22791500 -0.0065586972 -0.0065586972 3.9918853e-07 -1.5712564e-06 6.9533395e-06 -4.1845175e-06 -0.0065586972 0 22791600 -0.0065587028 -0.0065587028 3.9449402e-07 -1.5294061e-06 6.7783676e-06 -4.0654794e-06 -0.0065587028 0 22791700 -0.0065587083 -0.0065587083 3.8955803e-07 -1.4891012e-06 6.6091551e-06 -3.9513798e-06 -0.0065587083 0 22791800 -0.0065587136 -0.0065587136 3.8441656e-07 -1.4502718e-06 6.4454852e-06 -3.8419638e-06 -0.0065587136 0 22791900 -0.0065587187 -0.0065587187 3.7910228e-07 -1.412852e-06 6.2871503e-06 -3.7369915e-06 -0.0065587187 0 22792000 -0.0065587237 -0.0065587237 3.7364484e-07 -1.3767793e-06 6.1339514e-06 -3.6362375e-06 -0.0065587237 0 22792100 -0.0065587286 -0.0065587286 3.680711e-07 -1.3419944e-06 5.9856974e-06 -3.5394897e-06 -0.0065587286 0 22792200 -0.0065587333 -0.0065587333 3.6240534e-07 -1.3084412e-06 5.8422053e-06 -3.4465481e-06 -0.0065587333 0 22792300 -0.0065587379 -0.0065587379 3.5666948e-07 -1.2760662e-06 5.7032993e-06 -3.3572247e-06 -0.0065587379 0 22792400 -0.0065587424 -0.0065587424 3.5088333e-07 -1.2448189e-06 5.5688111e-06 -3.2713422e-06 -0.0065587424 0 22792500 -0.0065587467 -0.0065587467 3.450647e-07 -1.2146512e-06 5.4385787e-06 -3.1887334e-06 -0.0065587467 0 22792600 -0.0065587509 -0.0065587509 3.3922965e-07 -1.1855174e-06 5.3124472e-06 -3.1092408e-06 -0.0065587509 0 22792700 -0.006558755 -0.006558755 3.3339252e-07 -1.1573741e-06 5.1902673e-06 -3.0327157e-06 -0.006558755 0 22792800 -0.0065587591 -0.0065587591 3.2756619e-07 -1.1301801e-06 5.0718962e-06 -2.9590176e-06 -0.0065587591 0 22792900 -0.006558763 -0.006558763 3.2176216e-07 -1.1038961e-06 4.9571965e-06 -2.888014e-06 -0.006558763 0 22793000 -0.0065587668 -0.0065587668 3.1599065e-07 -1.0784847e-06 4.8460364e-06 -2.8195798e-06 -0.0065587668 0 22793100 -0.0065587705 -0.0065587705 3.1026074e-07 -1.0539104e-06 4.7382891e-06 -2.7535965e-06 -0.0065587705 0 22793200 -0.0065587742 -0.0065587742 3.0458048e-07 -1.0301393e-06 4.633833e-06 -2.6899523e-06 -0.0065587742 0 22793300 -0.0065587777 -0.0065587777 2.9895691e-07 -1.0071393e-06 4.5325512e-06 -2.6285412e-06 -0.0065587777 0 22793400 -0.0065587812 -0.0065587812 2.9339624e-07 -9.8487946e-07 4.4343314e-06 -2.5692632e-06 -0.0065587812 0 22793500 -0.0065587846 -0.0065587846 2.8790389e-07 -9.6333063e-07 4.3390657e-06 -2.5120234e-06 -0.0065587846 0 22793600 -0.0065587879 -0.0065587879 2.8248452e-07 -9.4246481e-07 4.2466503e-06 -2.4567319e-06 -0.0065587879 0 22793700 -0.0065587912 -0.0065587912 2.7714216e-07 -9.2225536e-07 4.1569854e-06 -2.4033036e-06 -0.0065587912 0 22793800 -0.0065587944 -0.0065587944 2.7188022e-07 -9.0267685e-07 4.0699753e-06 -2.3516578e-06 -0.0065587944 0 22793900 -0.0065587975 -0.0065587975 2.6670158e-07 -8.83705e-07 3.9855277e-06 -2.3017179e-06 -0.0065587975 0 22794000 -0.0065588006 -0.0065588006 2.6160862e-07 -8.6531661e-07 3.9035539e-06 -2.2534115e-06 -0.0065588006 0 22794100 -0.0065588036 -0.0065588036 2.5660328e-07 -8.4748952e-07 3.8239688e-06 -2.2066694e-06 -0.0065588036 0 22794200 -0.0065588065 -0.0065588065 2.516871e-07 -8.3020258e-07 3.7466903e-06 -2.1614264e-06 -0.0065588065 0 22794300 -0.0065588094 -0.0065588094 2.4686123e-07 -8.1343555e-07 3.6716394e-06 -2.1176202e-06 -0.0065588094 0 22794400 -0.0065588122 -0.0065588122 2.4212652e-07 -7.9716907e-07 3.5987403e-06 -2.0751917e-06 -0.0065588122 0 22794500 -0.006558815 -0.006558815 2.3748351e-07 -7.8138466e-07 3.52792e-06 -2.0340848e-06 -0.006558815 0 22794600 -0.0065588177 -0.0065588177 2.3293247e-07 -7.6606458e-07 3.459108e-06 -1.994246e-06 -0.0065588177 0 22794700 -0.0065588204 -0.0065588204 2.2847345e-07 -7.511919e-07 3.3922368e-06 -1.9556246e-06 -0.0065588204 0 22794800 -0.006558823 -0.006558823 2.2410623e-07 -7.3675041e-07 3.3272412e-06 -1.9181721e-06 -0.006558823 0 22794900 -0.0065588255 -0.0065588255 2.198305e-07 -7.2272455e-07 3.2640584e-06 -1.8818424e-06 -0.0065588255 0 22795000 -0.0065588281 -0.0065588281 2.1564567e-07 -7.0909944e-07 3.2026282e-06 -1.8465917e-06 -0.0065588281 0 22795100 -0.0065588306 -0.0065588306 2.1155109e-07 -6.9586081e-07 3.1428923e-06 -1.8123782e-06 -0.0065588306 0 22795200 -0.006558833 -0.006558833 2.0754589e-07 -6.8299503e-07 3.0847947e-06 -1.779162e-06 -0.006558833 0 22795300 -0.0065588354 -0.0065588354 2.0362917e-07 -6.7048896e-07 3.0282815e-06 -1.746905e-06 -0.0065588354 0 22795400 -0.0065588378 -0.0065588378 1.9979986e-07 -6.5833004e-07 2.9733007e-06 -1.7155711e-06 -0.0065588378 0 22795500 -0.0065588401 -0.0065588401 1.9605684e-07 -6.4650623e-07 2.9198022e-06 -1.6851255e-06 -0.0065588401 0 22795600 -0.0065588424 -0.0065588424 1.9239889e-07 -6.3500595e-07 2.8677379e-06 -1.6555352e-06 -0.0065588424 0 22795700 -0.0065588446 -0.0065588446 1.8882475e-07 -6.2381811e-07 2.8170611e-06 -1.6267687e-06 -0.0065588446 0 22795800 -0.0065588468 -0.0065588468 1.8533306e-07 -6.1293205e-07 2.767727e-06 -1.5987958e-06 -0.0065588468 0 22795900 -0.006558849 -0.006558849 1.8192246e-07 -6.0233753e-07 2.7196926e-06 -1.5715877e-06 -0.006558849 0 22796000 -0.0065588512 -0.0065588512 1.7859154e-07 -5.9202473e-07 2.6729161e-06 -1.5451168e-06 -0.0065588512 0 22796100 -0.0065588533 -0.0065588533 1.7533881e-07 -5.8198422e-07 2.6273574e-06 -1.5193567e-06 -0.0065588533 0 22796200 -0.0065588553 -0.0065588553 1.7216282e-07 -5.7220693e-07 2.5829777e-06 -1.4942823e-06 -0.0065588553 0 22796300 -0.0065588574 -0.0065588574 1.6906208e-07 -5.6268412e-07 2.5397398e-06 -1.4698695e-06 -0.0065588574 0 22796400 -0.0065588594 -0.0065588594 1.6603506e-07 -5.5340744e-07 2.4976077e-06 -1.446095e-06 -0.0065588594 0 22796500 -0.0065588614 -0.0065588614 1.6308026e-07 -5.443688e-07 2.4565465e-06 -1.4229369e-06 -0.0065588614 0 22796600 -0.0065588634 -0.0065588634 1.6019616e-07 -5.3556047e-07 2.4165228e-06 -1.4003739e-06 -0.0065588634 0 22796700 -0.0065588653 -0.0065588653 1.5738124e-07 -5.2697499e-07 2.3775043e-06 -1.3783856e-06 -0.0065588653 0 22796800 -0.0065588672 -0.0065588672 1.5463396e-07 -5.186052e-07 2.3394598e-06 -1.3569527e-06 -0.0065588672 0 22796900 -0.0065588691 -0.0065588691 1.5195284e-07 -5.1044417e-07 2.3023591e-06 -1.3360565e-06 -0.0065588691 0 22797000 -0.0065588709 -0.0065588709 1.4933636e-07 -5.0248528e-07 2.2661733e-06 -1.315679e-06 -0.0065588709 0 22797100 -0.0065588728 -0.0065588728 1.4678304e-07 -4.9472212e-07 2.2308743e-06 -1.295803e-06 -0.0065588728 0 22797200 -0.0065588746 -0.0065588746 1.4429141e-07 -4.8714853e-07 2.196435e-06 -1.2764122e-06 -0.0065588746 0 22797300 -0.0065588763 -0.0065588763 1.4186001e-07 -4.7975857e-07 2.1628292e-06 -1.2574906e-06 -0.0065588763 0 22797400 -0.0065588781 -0.0065588781 1.3948739e-07 -4.7254655e-07 2.1300319e-06 -1.2390231e-06 -0.0065588781 0 22797500 -0.0065588798 -0.0065588798 1.3717215e-07 -4.6550693e-07 2.0980185e-06 -1.2209951e-06 -0.0065588798 0 22797600 -0.0065588815 -0.0065588815 1.3491288e-07 -4.5863441e-07 2.0667655e-06 -1.2033925e-06 -0.0065588815 0 22797700 -0.0065588832 -0.0065588832 1.327082e-07 -4.5192389e-07 2.0362503e-06 -1.1862018e-06 -0.0065588832 0 22797800 -0.0065588849 -0.0065588849 1.3055676e-07 -4.4537043e-07 2.0064508e-06 -1.1694101e-06 -0.0065588849 0 22797900 -0.0065588865 -0.0065588865 1.2845723e-07 -4.3896926e-07 1.9773459e-06 -1.153005e-06 -0.0065588865 0 22797999 -0.0065588881 -0.0065588881 1.2642854e-07 -4.3277763e-07 1.9491961e-06 -1.1371329e-06 -0.0065588881 0 Loop time of 43.9621 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065582150481 -0.00655888811656 -0.0065588881327 Force two-norm initial, final = 7.01995e-05 4.01669e-06 Force max component initial, final = 6.77776e-05 1.02382e-06 Final line search alpha, max atom move = 1 1.02382e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.799 | 39.799 | 39.799 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1038 | 1.1038 | 1.1038 | 0.0 | 2.51 Output | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.01 Modify | 0.09211 | 0.09211 | 0.09211 | 0.0 | 0.21 Other | | 2.964 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22797999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22797999 -0.0065524558 -0.0065524558 0.0085860772 -0.00032218224 -0.0016924529 0.027772867 -0.0065524558 0 22798000 -0.0065524612 -0.0065524612 0.0074283804 -0.00081571778 -0.0020775043 0.025178363 -0.0065524612 0 22798100 -0.0065525198 -0.0065525198 2.2931572e-07 -5.3444508e-06 1.7584834e-05 -1.1552436e-05 -0.0065525198 0 22798200 -0.0065525501 -0.0065525501 2.7815704e-07 -1.5278889e-06 2.0738987e-05 -1.8376627e-05 -0.0065525501 0 22798300 -0.0065525787 -0.0065525787 3.5081262e-07 -1.4454522e-06 2.0059161e-05 -1.7561271e-05 -0.0065525787 0 22798400 -0.0065526058 -0.0065526058 4.1490695e-07 -1.3705309e-06 1.9405586e-05 -1.6790334e-05 -0.0065526058 0 22798500 -0.0065526314 -0.0065526314 4.7121401e-07 -1.300564e-06 1.8778138e-05 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-0.006552811 0 22799500 -0.0065528265 -0.0065528265 7.3710483e-07 -8.0544098e-07 1.3705803e-05 -1.0689047e-05 -0.0065528265 0 22799600 -0.0065528414 -0.0065528414 7.4379813e-07 -7.7114118e-07 1.3298926e-05 -1.0296391e-05 -0.0065528414 0 22799700 -0.0065528556 -0.0065528556 7.4819404e-07 -7.3887491e-07 1.2907242e-05 -9.9237849e-06 -0.0065528556 0 22799800 -0.0065528692 -0.0065528692 7.5053246e-07 -7.0850242e-07 1.2530104e-05 -9.5700047e-06 -0.0065528692 0 22799900 -0.0065528823 -0.0065528823 7.5103197e-07 -6.7989439e-07 1.2166899e-05 -9.2339085e-06 -0.0065528823 0 22800000 -0.0065528948 -0.0065528948 7.498917e-07 -6.5293113e-07 1.1817039e-05 -8.9144328e-06 -0.0065528948 0 22800100 -0.0065529068 -0.0065529068 7.4729291e-07 -6.2750177e-07 1.1479967e-05 -8.6105864e-06 -0.0065529068 0 22800200 -0.0065529184 -0.0065529184 7.434006e-07 -6.0350364e-07 1.115515e-05 -8.3214445e-06 -0.0065529184 0 22800300 -0.0065529295 -0.0065529295 7.3836485e-07 -5.8084156e-07 1.0842081e-05 -8.0461447e-06 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-0.0065532831 0 22807600 -0.0065532856 -0.0065532856 1.84801e-07 -1.1905234e-07 2.3902491e-06 -1.7167937e-06 -0.0065532856 0 22807700 -0.0065532881 -0.0065532881 1.8161134e-07 -1.1755434e-07 2.356453e-06 -1.6940647e-06 -0.0065532881 0 22807800 -0.0065532905 -0.0065532905 1.7850263e-07 -1.1608934e-07 2.3234473e-06 -1.67185e-06 -0.0065532905 0 22807900 -0.0065532929 -0.0065532929 1.7547266e-07 -1.1465627e-07 2.2912081e-06 -1.6501338e-06 -0.0065532929 0 22807999 -0.0065532953 -0.0065532953 1.725484e-07 -1.1326801e-07 2.2600239e-06 -1.6291107e-06 -0.0065532953 0 Loop time of 43.9599 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655245575522 -0.00655329524901 -0.00655329527274 Force two-norm initial, final = 7.57756e-05 4.87087e-06 Force max component initial, final = 7.33615e-05 1.20966e-06 Final line search alpha, max atom move = 1 1.20966e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.647 | 39.647 | 39.647 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1532 | 1.1532 | 1.1532 | 0.0 | 2.62 Output | 0.023589 | 0.023589 | 0.023589 | 0.0 | 0.05 Modify | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.23 Other | | 3.036 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22807999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22807999 -0.0065469653 -0.0065469653 0.008576321 -0.0012626739 -0.0010872096 0.028078846 -0.0065469653 0 22808000 -0.0065469709 -0.0065469709 0.0074214514 -0.0016924611 -0.001501014 0.025457829 -0.0065469709 0 22808100 -0.0065470313 -0.0065470313 9.2115916e-07 -3.0618784e-06 1.9880181e-05 -1.4054825e-05 -0.0065470313 0 22808200 -0.0065470627 -0.0065470627 9.412684e-07 2.2849027e-06 2.1256208e-05 -2.0717306e-05 -0.0065470627 0 22808300 -0.0065470924 -0.0065470924 9.9047388e-07 2.240027e-06 2.0549916e-05 -1.9818521e-05 -0.0065470924 0 22808400 -0.0065471205 -0.0065471205 1.0319432e-06 2.1889029e-06 1.9875607e-05 -1.896868e-05 -0.0065471205 0 22808500 -0.0065471472 -0.0065471472 1.0664269e-06 2.1382034e-06 1.9228686e-05 -1.8167609e-05 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-0.0065475641 8.7574257e-07 1.0609826e-06 8.457386e-06 -6.8911409e-06 -0.0065475641 0 22811400 -0.0065475726 -0.0065475726 8.5765934e-07 1.0352113e-06 8.2424884e-06 -6.7047217e-06 -0.0065475726 0 22811500 -0.0065475809 -0.0065475809 8.3971024e-07 1.0101817e-06 8.0349631e-06 -6.526014e-06 -0.0065475809 0 22811600 -0.006547589 -0.006547589 8.2192522e-07 9.8587501e-07 7.8345185e-06 -6.3546178e-06 -0.006547589 0 22811700 -0.0065475969 -0.0065475969 8.0433042e-07 9.6227248e-07 7.6408759e-06 -6.1901572e-06 -0.0065475969 0 22811800 -0.0065476045 -0.0065476045 7.8694856e-07 9.3935554e-07 7.4537688e-06 -6.0322787e-06 -0.0065476045 0 22811900 -0.006547612 -0.006547612 7.6979926e-07 9.1710576e-07 7.272942e-06 -5.88065e-06 -0.006547612 0 22812000 -0.0065476194 -0.0065476194 7.5289932e-07 8.955049e-07 7.0981515e-06 -5.7349585e-06 -0.0065476194 0 22812100 -0.0065476265 -0.0065476265 7.3626299e-07 8.7453495e-07 6.9291639e-06 -5.5949098e-06 -0.0065476265 0 22812200 -0.0065476335 -0.0065476335 7.1990226e-07 8.5417816e-07 6.7657554e-06 -5.4602268e-06 -0.0065476335 0 22812300 -0.0065476403 -0.0065476403 7.0382704e-07 8.3441709e-07 6.6077122e-06 -5.3306482e-06 -0.0065476403 0 22812400 -0.006547647 -0.006547647 6.8804537e-07 8.1523455e-07 6.4548294e-06 -5.2059278e-06 -0.006547647 0 22812500 -0.0065476535 -0.0065476535 6.7256363e-07 7.9661373e-07 6.3069105e-06 -5.0858334e-06 -0.0065476535 0 22812600 -0.0065476599 -0.0065476599 6.573867e-07 7.7853814e-07 6.1637678e-06 -4.9701458e-06 -0.0065476599 0 22812700 -0.0065476662 -0.0065476662 6.4251813e-07 7.6099162e-07 6.0252209e-06 -4.8586581e-06 -0.0065476662 0 22812800 -0.0065476723 -0.0065476723 6.2796023e-07 7.4395836e-07 5.8910974e-06 -4.751175e-06 -0.0065476723 0 22812900 -0.0065476783 -0.0065476783 6.1371427e-07 7.2742296e-07 5.7612317e-06 -4.6475119e-06 -0.0065476783 0 22813000 -0.0065476842 -0.0065476842 5.9978055e-07 7.1137036e-07 5.6354654e-06 -4.5474941e-06 -0.0065476842 0 22813100 -0.00654769 -0.00654769 5.8615853e-07 6.9578584e-07 5.5136464e-06 -4.4509567e-06 -0.00654769 0 22813200 -0.0065476957 -0.0065476957 5.728469e-07 6.8065511e-07 5.395629e-06 -4.3577434e-06 -0.0065476957 0 22813300 -0.0065477013 -0.0065477013 5.598437e-07 6.659642e-07 5.2812732e-06 -4.2677063e-06 -0.0065477013 0 22813400 -0.0065477068 -0.0065477068 5.4714637e-07 6.5169956e-07 5.170445e-06 -4.1807054e-06 -0.0065477068 0 22813500 -0.0065477122 -0.0065477122 5.3475187e-07 6.3784797e-07 5.0630157e-06 -4.0966081e-06 -0.0065477122 0 22813600 -0.0065477174 -0.0065477174 5.2265668e-07 6.243966e-07 4.958862e-06 -4.0152885e-06 -0.0065477174 0 22813700 -0.0065477227 -0.0065477227 5.108569e-07 6.1133295e-07 4.8578652e-06 -3.9366274e-06 -0.0065477227 0 22813800 -0.0065477278 -0.0065477278 4.9934831e-07 5.9864491e-07 4.7599117e-06 -3.8605117e-06 -0.0065477278 0 22813900 -0.0065477328 -0.0065477328 4.8812639e-07 5.863207e-07 4.6648923e-06 -3.7868338e-06 -0.0065477328 0 22814000 -0.0065477378 -0.0065477378 4.7718642e-07 5.7434892e-07 4.5727022e-06 -3.7154919e-06 -0.0065477378 0 22814100 -0.0065477426 -0.0065477426 4.665234e-07 5.6271845e-07 4.4832408e-06 -3.6463891e-06 -0.0065477426 0 22814200 -0.0065477475 -0.0065477475 4.5613224e-07 5.5141855e-07 4.3964114e-06 -3.5794332e-06 -0.0065477475 0 22814300 -0.0065477522 -0.0065477522 4.4600768e-07 5.404388e-07 4.3121211e-06 -3.5145368e-06 -0.0065477522 0 22814400 -0.0065477568 -0.0065477568 4.3614438e-07 5.2976909e-07 4.2302807e-06 -3.4516166e-06 -0.0065477568 0 22814500 -0.0065477614 -0.0065477614 4.2653691e-07 5.1939962e-07 4.1508046e-06 -3.3905935e-06 -0.0065477614 0 22814600 -0.006547766 -0.006547766 4.1717978e-07 5.093209e-07 4.0736103e-06 -3.3313919e-06 -0.006547766 0 22814700 -0.0065477704 -0.0065477704 4.0806747e-07 4.9952375e-07 3.9986188e-06 -3.2739401e-06 -0.0065477704 0 22814800 -0.0065477748 -0.0065477748 3.9919444e-07 4.8999925e-07 3.9257538e-06 -3.2181697e-06 -0.0065477748 0 22814900 -0.0065477792 -0.0065477792 3.9055518e-07 4.8073878e-07 3.8549424e-06 -3.1640156e-06 -0.0065477792 0 22815000 -0.0065477835 -0.0065477835 3.8214416e-07 4.7173402e-07 3.786114e-06 -3.1114156e-06 -0.0065477835 0 22815100 -0.0065477877 -0.0065477877 3.7395589e-07 4.6297686e-07 3.7192012e-06 -3.0603104e-06 -0.0065477877 0 22815200 -0.0065477918 -0.0065477918 3.6598494e-07 4.544595e-07 3.6541388e-06 -3.0106435e-06 -0.0065477918 0 22815300 -0.006547796 -0.006547796 3.5822591e-07 4.4617438e-07 3.5908642e-06 -2.9623609e-06 -0.006547796 0 22815400 -0.0065478 -0.0065478 3.5067345e-07 4.3811417e-07 3.5293173e-06 -2.9154111e-06 -0.0065478 0 22815500 -0.006547804 -0.006547804 3.4332232e-07 4.3027179e-07 3.4694401e-06 -2.8697449e-06 -0.006547804 0 22815600 -0.006547808 -0.006547808 3.361673e-07 4.2264038e-07 3.4111769e-06 -2.8253154e-06 -0.006547808 0 22815700 -0.0065478119 -0.0065478119 3.2920329e-07 4.1521335e-07 3.354474e-06 -2.7820775e-06 -0.0065478119 0 22815800 -0.0065478158 -0.0065478158 3.2242525e-07 4.0798425e-07 3.2992798e-06 -2.7399884e-06 -0.0065478158 0 22815900 -0.0065478196 -0.0065478196 3.1582824e-07 4.0094691e-07 3.2455446e-06 -2.6990068e-06 -0.0065478196 0 22816000 -0.0065478233 -0.0065478233 3.0940741e-07 3.9409533e-07 3.1932205e-06 -2.6590936e-06 -0.0065478233 0 22816100 -0.0065478271 -0.0065478271 3.03158e-07 3.8742372e-07 3.1422614e-06 -2.6202112e-06 -0.0065478271 0 22816200 -0.0065478308 -0.0065478308 2.9707535e-07 3.8092646e-07 3.092623e-06 -2.5823234e-06 -0.0065478308 0 22816300 -0.0065478344 -0.0065478344 2.9115489e-07 3.7459814e-07 3.0442624e-06 -2.5453958e-06 -0.0065478344 0 22816400 -0.006547838 -0.006547838 2.8539217e-07 3.6843354e-07 2.9971384e-06 -2.5093955e-06 -0.006547838 0 22816500 -0.0065478416 -0.0065478416 2.7978281e-07 3.6242757e-07 2.9512115e-06 -2.4742907e-06 -0.0065478416 0 22816600 -0.0065478451 -0.0065478451 2.7432254e-07 3.5657535e-07 2.9064433e-06 -2.440051e-06 -0.0065478451 0 22816700 -0.0065478486 -0.0065478486 2.6900722e-07 3.5087214e-07 2.862797e-06 -2.4066475e-06 -0.0065478486 0 22816800 -0.006547852 -0.006547852 2.6383276e-07 3.4531336e-07 2.8202371e-06 -2.3740522e-06 -0.006547852 0 22816900 -0.0065478554 -0.0065478554 2.5879521e-07 3.3989459e-07 2.7787293e-06 -2.3422383e-06 -0.0065478554 0 22817000 -0.0065478588 -0.0065478588 2.538907e-07 3.3461155e-07 2.7382407e-06 -2.3111801e-06 -0.0065478588 0 22817100 -0.0065478621 -0.0065478621 2.4911546e-07 3.294601e-07 2.6987393e-06 -2.2808531e-06 -0.0065478621 0 22817200 -0.0065478654 -0.0065478654 2.4446582e-07 3.2443625e-07 2.6601946e-06 -2.2512334e-06 -0.0065478654 0 22817300 -0.0065478687 -0.0065478687 2.399382e-07 3.1953613e-07 2.6225768e-06 -2.2222983e-06 -0.0065478687 0 22817400 -0.0065478719 -0.0065478719 2.3552914e-07 3.1475601e-07 2.5858575e-06 -2.1940261e-06 -0.0065478719 0 22817500 -0.0065478751 -0.0065478751 2.3123523e-07 3.1009225e-07 2.5500092e-06 -2.1663957e-06 -0.0065478751 0 22817600 -0.0065478783 -0.0065478783 2.2705319e-07 3.0554139e-07 2.5150051e-06 -2.1393869e-06 -0.0065478783 0 22817700 -0.0065478814 -0.0065478814 2.229798e-07 3.0110003e-07 2.4808197e-06 -2.1129804e-06 -0.0065478814 0 22817800 -0.0065478845 -0.0065478845 2.1901198e-07 2.9676491e-07 2.4474283e-06 -2.0871573e-06 -0.0065478845 0 22817900 -0.0065478876 -0.0065478876 2.1514665e-07 2.9253287e-07 2.414807e-06 -2.0618999e-06 -0.0065478876 0 22817999 -0.0065478906 -0.0065478906 2.1141808e-07 2.884417e-07 2.3832477e-06 -2.0374352e-06 -0.0065478906 0 Loop time of 44.0061 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654696529716 -0.00654789055984 -0.00654789059013 Force two-norm initial, final = 7.66707e-05 5.50384e-06 Force max component initial, final = 7.421e-05 1.32091e-06 Final line search alpha, max atom move = 1 1.32091e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.37 Output | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 0.01 Modify | 0.010551 | 0.010551 | 0.010551 | 0.0 | 0.02 Other | | 3.379 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22817999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22817999 -0.0065419773 -0.0065419773 0.0081434475 -0.0018592519 -0.00064999517 0.02693959 -0.0065419773 0 22818000 -0.0065419825 -0.0065419825 0.0070485135 -0.0022209686 -0.0010605958 0.024427105 -0.0065419825 0 22818100 -0.0065420388 -0.0065420388 1.5922329e-06 -3.0350074e-07 1.9976548e-05 -1.4896348e-05 -0.0065420388 0 22818200 -0.0065420683 -0.0065420683 1.5791871e-06 5.6748679e-06 2.0172939e-05 -2.1110245e-05 -0.0065420683 0 22818300 -0.0065420963 -0.0065420963 1.597807e-06 5.5138508e-06 1.9503943e-05 -2.0224373e-05 -0.0065420963 0 22818400 -0.0065421229 -0.0065421229 1.6104763e-06 5.3495508e-06 1.8867908e-05 -1.938603e-05 -0.0065421229 0 22818500 -0.0065421482 -0.0065421482 1.617826e-06 5.1907211e-06 1.8257715e-05 -1.8594958e-05 -0.0065421482 0 22818600 -0.0065421723 -0.0065421723 1.6204451e-06 5.0372131e-06 1.7672143e-05 -1.7848021e-05 -0.0065421723 0 22818700 -0.0065421951 -0.0065421951 1.6188676e-06 4.8888605e-06 1.7110056e-05 -1.7142313e-05 -0.0065421951 0 22818800 -0.006542217 -0.006542217 1.613577e-06 4.7454999e-06 1.6570376e-05 -1.6475145e-05 -0.006542217 0 22818900 -0.0065422378 -0.0065422378 1.6050112e-06 4.6069711e-06 1.6052084e-05 -1.5844021e-05 -0.0065422378 0 22819000 -0.0065422577 -0.0065422577 1.5935667e-06 4.4731173e-06 1.555421e-05 -1.5246627e-05 -0.0065422577 0 22819100 -0.0065422767 -0.0065422767 1.579602e-06 4.3437852e-06 1.5075836e-05 -1.4680815e-05 -0.0065422767 0 22819200 -0.0065422949 -0.0065422949 1.5634411e-06 4.2188255e-06 1.461609e-05 -1.4144592e-05 -0.0065422949 0 22819300 -0.0065423124 -0.0065423124 1.5453771e-06 4.0980921e-06 1.4174145e-05 -1.3636106e-05 -0.0065423124 0 22819400 -0.0065423291 -0.0065423291 1.5256741e-06 3.981443e-06 1.3749213e-05 -1.3153634e-05 -0.0065423291 0 22819500 -0.0065423452 -0.0065423452 1.5045707e-06 3.8687401e-06 1.3340547e-05 -1.2695575e-05 -0.0065423452 0 22819600 -0.0065423606 -0.0065423606 1.4822817e-06 3.7598488e-06 1.2947437e-05 -1.2260441e-05 -0.0065423606 0 22819700 -0.0065423755 -0.0065423755 1.4590005e-06 3.6546387e-06 1.2569207e-05 -1.1846844e-05 -0.0065423755 0 22819800 -0.0065423898 -0.0065423898 1.4349011e-06 3.5529828e-06 1.2205214e-05 -1.1453493e-05 -0.0065423898 0 22819900 -0.0065424036 -0.0065424036 1.4101397e-06 3.4547582e-06 1.1854846e-05 -1.1079185e-05 -0.0065424036 0 22820000 -0.0065424169 -0.0065424169 1.3848564e-06 3.3598457e-06 1.1517521e-05 -1.0722797e-05 -0.0065424169 0 22820100 -0.0065424297 -0.0065424297 1.3591768e-06 3.2681297e-06 1.1192683e-05 -1.0383283e-05 -0.0065424297 0 22820200 -0.0065424421 -0.0065424421 1.3332131e-06 3.1794982e-06 1.0879806e-05 -1.0059665e-05 -0.0065424421 0 22820300 -0.0065424541 -0.0065424541 1.3070653e-06 3.093843e-06 1.0578385e-05 -9.7510322e-06 -0.0065424541 0 22820400 -0.0065424658 -0.0065424658 1.2808227e-06 3.0110592e-06 1.0287941e-05 -9.4565318e-06 -0.0065424658 0 22820500 -0.006542477 -0.006542477 1.2545644e-06 2.9310453e-06 1.0008015e-05 -9.1753673e-06 -0.006542477 0 22820600 -0.0065424879 -0.0065424879 1.2283608e-06 2.8537035e-06 9.7381726e-06 -8.9067937e-06 -0.0065424879 0 22820700 -0.0065424985 -0.0065424985 1.2022738e-06 2.7789389e-06 9.4779966e-06 -8.6501141e-06 -0.0065424985 0 22820800 -0.0065425088 -0.0065425088 1.1763581e-06 2.7066601e-06 9.22709e-06 -8.4046759e-06 -0.0065425088 0 22820900 -0.0065425188 -0.0065425188 1.1506616e-06 2.6367786e-06 8.985074e-06 -8.1698678e-06 -0.0065425188 0 22821000 -0.0065425286 -0.0065425286 1.1252261e-06 2.569209e-06 8.7515866e-06 -7.9451173e-06 -0.0065425286 0 22821100 -0.006542538 -0.006542538 1.100088e-06 2.5038691e-06 8.5262824e-06 -7.7298874e-06 -0.006542538 0 22821200 -0.0065425472 -0.0065425472 1.0752788e-06 2.4406792e-06 8.3088314e-06 -7.5236743e-06 -0.0065425472 0 22821300 -0.0065425562 -0.0065425562 1.0508253e-06 2.3795628e-06 8.0989183e-06 -7.3260053e-06 -0.0065425562 0 22821400 -0.006542565 -0.006542565 1.0267504e-06 2.3204457e-06 7.896242e-06 -7.1364365e-06 -0.006542565 0 22821500 -0.0065425735 -0.0065425735 1.0030733e-06 2.2632566e-06 7.7005145e-06 -6.954551e-06 -0.0065425735 0 22821600 -0.0065425819 -0.0065425819 9.7981014e-07 2.2079267e-06 7.5114606e-06 -6.7799568e-06 -0.0065425819 0 22821700 -0.0065425901 -0.0065425901 9.569738e-07 2.1543896e-06 7.3288172e-06 -6.6122854e-06 -0.0065425901 0 22821800 -0.006542598 -0.006542598 9.3457469e-07 2.1025814e-06 7.1523325e-06 -6.4511898e-06 -0.006542598 0 22821900 -0.0065426058 -0.0065426058 9.1262082e-07 2.0524404e-06 6.9817659e-06 -6.2963438e-06 -0.0065426058 0 22822000 -0.0065426135 -0.0065426135 8.9111807e-07 2.0039072e-06 6.816887e-06 -6.14744e-06 -0.0065426135 0 22822100 -0.0065426209 -0.0065426209 8.7007044e-07 1.9569245e-06 6.6574755e-06 -6.0041887e-06 -0.0065426209 0 22822200 -0.0065426283 -0.0065426283 8.4948024e-07 1.9114372e-06 6.5033202e-06 -5.8663168e-06 -0.0065426283 0 22822300 -0.0065426354 -0.0065426354 8.2934824e-07 1.8673922e-06 6.3542194e-06 -5.7335669e-06 -0.0065426354 0 22822400 -0.0065426425 -0.0065426425 8.0967395e-07 1.8247382e-06 6.2099796e-06 -5.6056959e-06 -0.0065426425 0 22822500 -0.0065426494 -0.0065426494 7.9045564e-07 1.7834259e-06 6.0704156e-06 -5.4824746e-06 -0.0065426494 0 22822600 -0.0065426562 -0.0065426562 7.7169055e-07 1.7434078e-06 5.9353501e-06 -5.3636862e-06 -0.0065426562 0 22822700 -0.0065426628 -0.0065426628 7.5337505e-07 1.7046381e-06 5.8046132e-06 -5.2491262e-06 -0.0065426628 0 22822800 -0.0065426694 -0.0065426694 7.3550464e-07 1.6670728e-06 5.678042e-06 -5.1386009e-06 -0.0065426694 0 22822900 -0.0065426758 -0.0065426758 7.1807421e-07 1.6306694e-06 5.5554805e-06 -5.0319273e-06 -0.0065426758 0 22823000 -0.0065426821 -0.0065426821 7.0107798e-07 1.595387e-06 5.4367792e-06 -4.9289323e-06 -0.0065426821 0 22823100 -0.0065426883 -0.0065426883 6.8450968e-07 1.5611863e-06 5.3217947e-06 -4.829452e-06 -0.0065426883 0 22823200 -0.0065426944 -0.0065426944 6.683626e-07 1.5280294e-06 5.2103895e-06 -4.7333311e-06 -0.0065426944 0 22823300 -0.0065427004 -0.0065427004 6.5262968e-07 1.4958797e-06 5.1024318e-06 -4.6404225e-06 -0.0065427004 0 22823400 -0.0065427063 -0.0065427063 6.3730351e-07 1.464702e-06 4.9977952e-06 -4.5505867e-06 -0.0065427063 0 22823500 -0.0065427121 -0.0065427121 6.2237645e-07 1.4344627e-06 4.8963583e-06 -4.4636916e-06 -0.0065427121 0 22823600 -0.0065427179 -0.0065427179 6.0784066e-07 1.4051289e-06 4.7980048e-06 -4.3796117e-06 -0.0065427179 0 22823700 -0.0065427235 -0.0065427235 5.9368815e-07 1.3766693e-06 4.702623e-06 -4.2982279e-06 -0.0065427235 0 22823800 -0.0065427291 -0.0065427291 5.7991077e-07 1.3490538e-06 4.6101057e-06 -4.2194272e-06 -0.0065427291 0 22823900 -0.0065427346 -0.0065427346 5.6650034e-07 1.3222531e-06 4.5203501e-06 -4.1431022e-06 -0.0065427346 0 22824000 -0.00654274 -0.00654274 5.534486e-07 1.2962392e-06 4.4332574e-06 -4.0691508e-06 -0.00654274 0 22824100 -0.0065427453 -0.0065427453 5.4074728e-07 1.2709851e-06 4.3487328e-06 -3.9974761e-06 -0.0065427453 0 22824200 -0.0065427506 -0.0065427506 5.2838812e-07 1.2464648e-06 4.2666851e-06 -3.9279856e-06 -0.0065427506 0 22824300 -0.0065427558 -0.0065427558 5.1636287e-07 1.2226533e-06 4.187027e-06 -3.8605917e-06 -0.0065427558 0 22824400 -0.0065427609 -0.0065427609 5.0466334e-07 1.1995264e-06 4.1096744e-06 -3.7952108e-06 -0.0065427609 0 22824500 -0.0065427659 -0.0065427659 4.932814e-07 1.1770609e-06 4.0345466e-06 -3.7317632e-06 -0.0065427659 0 22824600 -0.0065427709 -0.0065427709 4.82209e-07 1.1552343e-06 3.9615659e-06 -3.6701733e-06 -0.0065427709 0 22824700 -0.0065427758 -0.0065427758 4.7143819e-07 1.1340252e-06 3.890658e-06 -3.6103686e-06 -0.0065427758 0 22824800 -0.0065427807 -0.0065427807 4.609611e-07 1.1134127e-06 3.821751e-06 -3.5522804e-06 -0.0065427807 0 22824900 -0.0065427855 -0.0065427855 4.5077e-07 1.0933769e-06 3.7547762e-06 -3.4958431e-06 -0.0065427855 0 22825000 -0.0065427903 -0.0065427903 4.4085727e-07 1.0738984e-06 3.6896673e-06 -3.4409939e-06 -0.0065427903 0 22825100 -0.006542795 -0.006542795 4.3121543e-07 1.0549586e-06 3.6263607e-06 -3.3876731e-06 -0.006542795 0 22825200 -0.0065427996 -0.0065427996 4.2183711e-07 1.0365398e-06 3.5647951e-06 -3.3358235e-06 -0.0065427996 0 22825300 -0.0065428042 -0.0065428042 4.1271512e-07 1.0186245e-06 3.5049115e-06 -3.2853907e-06 -0.0065428042 0 22825400 -0.0065428087 -0.0065428087 4.0384238e-07 1.0011963e-06 3.4466535e-06 -3.2363226e-06 -0.0065428087 0 22825500 -0.0065428132 -0.0065428132 3.9521197e-07 9.8423902e-07 3.3899663e-06 -3.1885695e-06 -0.0065428132 0 22825600 -0.0065428176 -0.0065428176 3.8681711e-07 9.6773728e-07 3.3347977e-06 -3.1420836e-06 -0.0065428176 0 22825700 -0.006542822 -0.006542822 3.7865121e-07 9.516762e-07 3.2810971e-06 -3.0968196e-06 -0.006542822 0 22825800 -0.0065428264 -0.0065428264 3.7070777e-07 9.3604142e-07 3.2288159e-06 -3.052734e-06 -0.0065428264 0 22825900 -0.0065428307 -0.0065428307 3.6298049e-07 9.2081912e-07 3.1779073e-06 -3.0097849e-06 -0.0065428307 0 22826000 -0.0065428349 -0.0065428349 3.5546321e-07 9.0599596e-07 3.1283263e-06 -2.9679327e-06 -0.0065428349 0 22826100 -0.0065428391 -0.0065428391 3.4814992e-07 8.915591e-07 3.0800297e-06 -2.927139e-06 -0.0065428391 0 22826200 -0.0065428433 -0.0065428433 3.4103475e-07 8.7749613e-07 3.0329755e-06 -2.8873674e-06 -0.0065428433 0 22826300 -0.0065428474 -0.0065428474 3.3411201e-07 8.6379511e-07 2.9871237e-06 -2.8485828e-06 -0.0065428474 0 22826400 -0.0065428514 -0.0065428514 3.2737613e-07 8.5044451e-07 2.9424354e-06 -2.8107515e-06 -0.0065428514 0 22826500 -0.0065428555 -0.0065428555 3.2082169e-07 8.374332e-07 2.8988734e-06 -2.7738415e-06 -0.0065428555 0 22826600 -0.0065428595 -0.0065428595 3.1444344e-07 8.2475048e-07 2.8564016e-06 -2.7378218e-06 -0.0065428595 0 22826700 -0.0065428634 -0.0065428634 3.0823623e-07 8.1238599e-07 2.8149855e-06 -2.7026628e-06 -0.0065428634 0 22826800 -0.0065428673 -0.0065428673 3.0219511e-07 8.0032976e-07 2.7745917e-06 -2.6683361e-06 -0.0065428673 0 22826900 -0.0065428712 -0.0065428712 2.9631522e-07 7.8857216e-07 2.7351879e-06 -2.6348144e-06 -0.0065428712 0 22827000 -0.0065428751 -0.0065428751 2.9059184e-07 7.771039e-07 2.6967431e-06 -2.6020715e-06 -0.0065428751 0 22827100 -0.0065428789 -0.0065428789 2.8502041e-07 7.6591601e-07 2.6592275e-06 -2.5700822e-06 -0.0065428789 0 22827200 -0.0065428826 -0.0065428826 2.7959646e-07 7.5499985e-07 2.6226121e-06 -2.5388225e-06 -0.0065428826 0 22827300 -0.0065428864 -0.0065428864 2.743157e-07 7.4434707e-07 2.5868691e-06 -2.5082691e-06 -0.0065428864 0 22827400 -0.0065428901 -0.0065428901 2.6917392e-07 7.3394961e-07 2.5519718e-06 -2.4783996e-06 -0.0065428901 0 22827500 -0.0065428938 -0.0065428938 2.6416705e-07 7.2379968e-07 2.5178942e-06 -2.4491927e-06 -0.0065428938 0 22827600 -0.0065428974 -0.0065428974 2.5929114e-07 7.1388977e-07 2.4846113e-06 -2.4206277e-06 -0.0065428974 0 22827700 -0.006542901 -0.006542901 2.5454235e-07 7.0421265e-07 2.4520991e-06 -2.3926847e-06 -0.006542901 0 22827800 -0.0065429046 -0.0065429046 2.4991696e-07 6.9476129e-07 2.4203343e-06 -2.3653447e-06 -0.0065429046 0 22827900 -0.0065429081 -0.0065429081 2.4541137e-07 6.8552894e-07 2.3892944e-06 -2.3385892e-06 -0.0065429081 0 22827999 -0.0065429116 -0.0065429116 2.4106538e-07 6.7659823e-07 2.3592578e-06 -2.3126599e-06 -0.0065429116 0 Loop time of 43.9354 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654197732004 -0.00654291155334 -0.00654291158831 Force two-norm initial, final = 7.37048e-05 5.91309e-06 Force max component initial, final = 7.12388e-05 1.36625e-06 Final line search alpha, max atom move = 1 1.36625e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0928 | 1.0928 | 1.0928 | 0.0 | 2.49 Output | 0.0031092 | 0.0031092 | 0.0031092 | 0.0 | 0.01 Modify | 0.079811 | 0.079811 | 0.079811 | 0.0 | 0.18 Other | | 3.261 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22827999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22827999 -0.0065377378 -0.0065377378 0.0072364991 -0.0026068953 -0.00035236074 0.024668753 -0.0065377378 0 22828000 -0.0065377422 -0.0065377422 0.0062650562 -0.0028622058 -0.00072230176 0.022379676 -0.0065377422 0 22828100 -0.0065377906 -0.0065377906 2.1126331e-06 1.4516209e-06 1.907977e-05 -1.4193491e-05 -0.0065377906 0 22828200 -0.0065378163 -0.0065378163 2.0694801e-06 8.0286373e-06 1.8026994e-05 -1.9847191e-05 -0.0065378163 0 22828300 -0.0065378407 -0.0065378407 2.0584989e-06 7.7905104e-06 1.7436207e-05 -1.9051221e-05 -0.0065378407 0 22828400 -0.0065378639 -0.0065378639 2.0437056e-06 7.5502724e-06 1.6877519e-05 -1.8296674e-05 -0.0065378639 0 22828500 -0.0065378861 -0.0065378861 2.0255627e-06 7.3188991e-06 1.6341259e-05 -1.758347e-05 -0.0065378861 0 22828600 -0.0065379072 -0.0065379072 2.0045052e-06 7.0960654e-06 1.5826377e-05 -1.6908927e-05 -0.0065379072 0 22828700 -0.0065379274 -0.0065379274 1.9809251e-06 6.8814333e-06 1.5331901e-05 -1.6270559e-05 -0.0065379274 0 22828800 -0.0065379468 -0.0065379468 1.9551765e-06 6.6746782e-06 1.4856909e-05 -1.5666058e-05 -0.0065379468 0 22828900 -0.0065379653 -0.0065379653 1.9275779e-06 6.4754888e-06 1.4400526e-05 -1.5093281e-05 -0.0065379653 0 22829000 -0.006537983 -0.006537983 1.8984164e-06 6.2835665e-06 1.396192e-05 -1.4550238e-05 -0.006537983 0 22829100 -0.006538 -0.006538 1.8679497e-06 6.0986249e-06 1.3540304e-05 -1.403508e-05 -0.006538 0 22829200 -0.0065380163 -0.0065380163 1.8364097e-06 5.9203892e-06 1.3134927e-05 -1.3546088e-05 -0.0065380163 0 22829300 -0.006538032 -0.006538032 1.804004e-06 5.7485957e-06 1.2745078e-05 -1.3081661e-05 -0.006538032 0 22829400 -0.0065380471 -0.0065380471 1.770919e-06 5.5829917e-06 1.2370077e-05 -1.2640312e-05 -0.0065380471 0 22829500 -0.0065380617 -0.0065380617 1.7373211e-06 5.4233345e-06 1.2009282e-05 -1.2220653e-05 -0.0065380617 0 22829600 -0.0065380757 -0.0065380757 1.703359e-06 5.2693913e-06 1.1662079e-05 -1.1821393e-05 -0.0065380757 0 22829700 -0.0065380893 -0.0065380893 1.6691652e-06 5.1209391e-06 1.1327884e-05 -1.1441327e-05 -0.0065380893 0 22829800 -0.0065381023 -0.0065381023 1.6348576e-06 4.9777634e-06 1.1006142e-05 -1.1079333e-05 -0.0065381023 0 22829900 -0.006538115 -0.006538115 1.6005405e-06 4.8396591e-06 1.0696323e-05 -1.0734361e-05 -0.006538115 0 22830000 -0.0065381272 -0.0065381272 1.5663066e-06 4.7064288e-06 1.0397924e-05 -1.0405433e-05 -0.0065381272 0 22830100 -0.0065381391 -0.0065381391 1.5322374e-06 4.5778835e-06 1.0110464e-05 -1.0091635e-05 -0.0065381391 0 22830200 -0.0065381506 -0.0065381506 1.4984046e-06 4.4538418e-06 9.8334843e-06 -9.7921124e-06 -0.0065381506 0 22830300 -0.0065381618 -0.0065381618 1.4648709e-06 4.3341295e-06 9.566549e-06 -9.5060659e-06 -0.0065381618 0 22830400 -0.0065381726 -0.0065381726 1.4316911e-06 4.2185798e-06 9.3092415e-06 -9.2327479e-06 -0.0065381726 0 22830500 -0.0065381831 -0.0065381831 1.3989126e-06 4.1070323e-06 9.0611643e-06 -8.9714587e-06 -0.0065381831 0 22830600 -0.0065381934 -0.0065381934 1.3665762e-06 3.9993332e-06 8.8219383e-06 -8.7215429e-06 -0.0065381934 0 22830700 -0.0065382033 -0.0065382033 1.3347168e-06 3.8953351e-06 8.5912015e-06 -8.4823863e-06 -0.0065382033 0 22830800 -0.006538213 -0.006538213 1.3033639e-06 3.7948964e-06 8.3686085e-06 -8.253413e-06 -0.006538213 0 22830900 -0.0065382225 -0.0065382225 1.2725424e-06 3.6978812e-06 8.1538291e-06 -8.0340832e-06 -0.0065382225 0 22831000 -0.0065382318 -0.0065382318 1.2422725e-06 3.604159e-06 7.9465484e-06 -7.82389e-06 -0.0065382318 0 22831100 -0.0065382408 -0.0065382408 1.2125708e-06 3.513605e-06 7.746465e-06 -7.6223575e-06 -0.0065382408 0 22831200 -0.0065382496 -0.0065382496 1.1834505e-06 3.4260988e-06 7.5532914e-06 -7.4290387e-06 -0.0065382496 0 22831300 -0.0065382582 -0.0065382582 1.1549213e-06 3.3415253e-06 7.3667524e-06 -7.2435136e-06 -0.0065382582 0 22831400 -0.0065382666 -0.0065382666 1.1269906e-06 3.2597738e-06 7.1865851e-06 -7.0653871e-06 -0.0065382666 0 22831500 -0.0065382748 -0.0065382748 1.099663e-06 3.1807382e-06 7.0125382e-06 -6.8942874e-06 -0.0065382748 0 22831600 -0.0065382829 -0.0065382829 1.0729409e-06 3.1043164e-06 6.8443711e-06 -6.7298649e-06 -0.0065382829 0 22831700 -0.0065382908 -0.0065382908 1.0468248e-06 3.0304108e-06 6.6818538e-06 -6.5717902e-06 -0.0065382908 0 22831800 -0.0065382985 -0.0065382985 1.0213136e-06 2.9589273e-06 6.5247663e-06 -6.4197528e-06 -0.0065382985 0 22831900 -0.0065383061 -0.0065383061 9.9640448e-07 2.8897756e-06 6.372898e-06 -6.2734601e-06 -0.0065383061 0 22832000 -0.0065383136 -0.0065383136 9.7209334e-07 2.8228693e-06 6.2260472e-06 -6.1326364e-06 -0.0065383136 0 22832100 -0.0065383209 -0.0065383209 9.4837492e-07 2.7581251e-06 6.084021e-06 -5.9970213e-06 -0.0065383209 0 22832200 -0.0065383281 -0.0065383281 9.2524289e-07 2.6954631e-06 5.9466346e-06 -5.8663691e-06 -0.0065383281 0 22832300 -0.0065383351 -0.0065383351 9.0269008e-07 2.6348068e-06 5.8137111e-06 -5.7404477e-06 -0.0065383351 0 22832400 -0.0065383421 -0.0065383421 8.8070851e-07 2.5760824e-06 5.685081e-06 -5.6190379e-06 -0.0065383421 0 22832500 -0.0065383489 -0.0065383489 8.5928956e-07 2.5192192e-06 5.5605819e-06 -5.5019324e-06 -0.0065383489 0 22832600 -0.0065383556 -0.0065383556 8.3842405e-07 2.4641492e-06 5.4400582e-06 -5.3889352e-06 -0.0065383556 0 22832700 -0.0065383622 -0.0065383622 8.1810233e-07 2.4108071e-06 5.3233608e-06 -5.2798609e-06 -0.0065383622 0 22832800 -0.0065383687 -0.0065383687 7.9831438e-07 2.3591303e-06 5.2103468e-06 -5.1745339e-06 -0.0065383687 0 22832900 -0.006538375 -0.006538375 7.7904985e-07 2.3090584e-06 5.1008791e-06 -5.072788e-06 -0.006538375 0 22833000 -0.0065383813 -0.0065383813 7.6029815e-07 2.2605337e-06 4.9948265e-06 -4.9744657e-06 -0.0065383813 0 22833100 -0.0065383875 -0.0065383875 7.420485e-07 2.2135003e-06 4.892063e-06 -4.8794178e-06 -0.0065383875 0 22833200 -0.0065383937 -0.0065383937 7.2428999e-07 2.167905e-06 4.7924676e-06 -4.7875026e-06 -0.0065383937 0 22833300 -0.0065383997 -0.0065383997 7.0701161e-07 2.1236962e-06 4.6959246e-06 -4.698586e-06 -0.0065383997 0 22833400 -0.0065384056 -0.0065384056 6.9020231e-07 2.0808246e-06 4.6023228e-06 -4.6125404e-06 -0.0065384056 0 22833500 -0.0065384115 -0.0065384115 6.7385103e-07 2.0392428e-06 4.5115553e-06 -4.529245e-06 -0.0065384115 0 22833600 -0.0065384173 -0.0065384173 6.5794673e-07 1.9989051e-06 4.4235199e-06 -4.4485848e-06 -0.0065384173 0 22833700 -0.006538423 -0.006538423 6.424784e-07 1.9597675e-06 4.3381182e-06 -4.3704505e-06 -0.006538423 0 22833800 -0.0065384286 -0.0065384286 6.2743514e-07 1.921788e-06 4.2552558e-06 -4.2947385e-06 -0.0065384286 0 22833900 -0.0065384342 -0.0065384342 6.1280614e-07 1.884926e-06 4.1748422e-06 -4.2213499e-06 -0.0065384342 0 22834000 -0.0065384397 -0.0065384397 5.9858067e-07 1.8491424e-06 4.0967904e-06 -4.1501908e-06 -0.0065384397 0 22834100 -0.0065384451 -0.0065384451 5.8474818e-07 1.8143998e-06 4.0210167e-06 -4.081172e-06 -0.0065384451 0 22834200 -0.0065384505 -0.0065384505 5.7129825e-07 1.780662e-06 3.947441e-06 -4.0142083e-06 -0.0065384505 0 22834300 -0.0065384558 -0.0065384558 5.5822063e-07 1.7478944e-06 3.8759861e-06 -3.9492186e-06 -0.0065384558 0 22834400 -0.006538461 -0.006538461 5.4550521e-07 1.7160635e-06 3.8065778e-06 -3.8861257e-06 -0.006538461 0 22834500 -0.0065384662 -0.0065384662 5.3314211e-07 1.6851372e-06 3.7391451e-06 -3.8248559e-06 -0.0065384662 0 22834600 -0.0065384713 -0.0065384713 5.211216e-07 1.6550846e-06 3.6736194e-06 -3.7653392e-06 -0.0065384713 0 22834700 -0.0065384764 -0.0065384764 5.0943414e-07 1.6258759e-06 3.609935e-06 -3.7075085e-06 -0.0065384764 0 22834800 -0.0065384814 -0.0065384814 4.9807041e-07 1.5974826e-06 3.5480287e-06 -3.6513e-06 -0.0065384814 0 22834900 -0.0065384863 -0.0065384863 4.8702129e-07 1.569877e-06 3.4878395e-06 -3.5966527e-06 -0.0065384863 0 22835000 -0.0065384912 -0.0065384912 4.7627785e-07 1.5430327e-06 3.4293091e-06 -3.5435083e-06 -0.0065384912 0 22835100 -0.0065384961 -0.0065384961 4.6583136e-07 1.516924e-06 3.3723812e-06 -3.4918112e-06 -0.0065384961 0 22835200 -0.0065385009 -0.0065385009 4.5567333e-07 1.4915265e-06 3.3170017e-06 -3.4415082e-06 -0.0065385009 0 22835300 -0.0065385056 -0.0065385056 4.4579544e-07 1.4668164e-06 3.2631186e-06 -3.3925487e-06 -0.0065385056 0 22835400 -0.0065385103 -0.0065385103 4.3618959e-07 1.442771e-06 3.2106817e-06 -3.3448839e-06 -0.0065385103 0 22835500 -0.006538515 -0.006538515 4.2684788e-07 1.4193683e-06 3.1596428e-06 -3.2984674e-06 -0.006538515 0 22835600 -0.0065385196 -0.0065385196 4.1776264e-07 1.3965871e-06 3.1099557e-06 -3.2532548e-06 -0.0065385196 0 22835700 -0.0065385241 -0.0065385241 4.0892636e-07 1.3744071e-06 3.0615756e-06 -3.2092035e-06 -0.0065385241 0 22835800 -0.0065385287 -0.0065385287 4.0033175e-07 1.3528086e-06 3.0144595e-06 -3.1662729e-06 -0.0065385287 0 22835900 -0.0065385331 -0.0065385331 3.9197173e-07 1.3317728e-06 2.9685661e-06 -3.1244237e-06 -0.0065385331 0 22836000 -0.0065385376 -0.0065385376 3.8383939e-07 1.3112815e-06 2.9238555e-06 -3.0836188e-06 -0.0065385376 0 22836100 -0.006538542 -0.006538542 3.7592803e-07 1.291317e-06 2.8802894e-06 -3.0438223e-06 -0.006538542 0 22836200 -0.0065385463 -0.0065385463 3.6823112e-07 1.2718626e-06 2.8378307e-06 -3.0049999e-06 -0.0065385463 0 22836300 -0.0065385506 -0.0065385506 3.6074233e-07 1.2529017e-06 2.7964439e-06 -2.9671187e-06 -0.0065385506 0 22836400 -0.0065385549 -0.0065385549 3.534555e-07 1.2344188e-06 2.7560947e-06 -2.930147e-06 -0.0065385549 0 22836500 -0.0065385592 -0.0065385592 3.4636466e-07 1.2163987e-06 2.7167499e-06 -2.8940547e-06 -0.0065385592 0 22836600 -0.0065385634 -0.0065385634 3.3946399e-07 1.1988268e-06 2.6783778e-06 -2.8588126e-06 -0.0065385634 0 22836700 -0.0065385675 -0.0065385675 3.3274787e-07 1.181689e-06 2.6409476e-06 -2.824393e-06 -0.0065385675 0 22836800 -0.0065385717 -0.0065385717 3.2621083e-07 1.1649716e-06 2.6044297e-06 -2.7907689e-06 -0.0065385717 0 22836900 -0.0065385758 -0.0065385758 3.1984755e-07 1.1486617e-06 2.5687956e-06 -2.7579147e-06 -0.0065385758 0 22837000 -0.0065385798 -0.0065385798 3.1365288e-07 1.1327465e-06 2.5340177e-06 -2.7258056e-06 -0.0065385798 0 22837100 -0.0065385839 -0.0065385839 3.0762182e-07 1.1172138e-06 2.5000696e-06 -2.694418e-06 -0.0065385839 0 22837200 -0.0065385878 -0.0065385878 3.0174955e-07 1.102052e-06 2.4669257e-06 -2.663729e-06 -0.0065385878 0 22837300 -0.0065385918 -0.0065385918 2.9603134e-07 1.0872495e-06 2.4345611e-06 -2.6337166e-06 -0.0065385918 0 22837400 -0.0065385957 -0.0065385957 2.9046265e-07 1.0727956e-06 2.4029523e-06 -2.6043599e-06 -0.0065385957 0 22837500 -0.0065385996 -0.0065385996 2.8503905e-07 1.0586795e-06 2.372076e-06 -2.5756384e-06 -0.0065385996 0 22837600 -0.0065386035 -0.0065386035 2.7975627e-07 1.0448911e-06 2.3419103e-06 -2.5475326e-06 -0.0065386035 0 22837700 -0.0065386073 -0.0065386073 2.7461013e-07 1.0314205e-06 2.3124337e-06 -2.5200238e-06 -0.0065386073 0 22837800 -0.0065386112 -0.0065386112 2.6959662e-07 1.0182583e-06 2.2836255e-06 -2.4930939e-06 -0.0065386112 0 22837900 -0.0065386149 -0.0065386149 2.6471184e-07 1.0053952e-06 2.2554659e-06 -2.4667255e-06 -0.0065386149 0 22837999 -0.0065386186 -0.0065386186 2.5999899e-07 9.929466e-07 2.2282077e-06 -2.4411573e-06 -0.0065386186 0 Loop time of 43.9915 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653773782331 -0.00653861860459 -0.00653861864194 Force two-norm initial, final = 6.77809e-05 6.11129e-06 Force max component initial, final = 6.52696e-05 1.35598e-06 Final line search alpha, max atom move = 1 1.35598e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.567 | 39.567 | 39.567 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1093 | 1.1093 | 1.1093 | 0.0 | 2.52 Output | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.01 Modify | 0.088065 | 0.088065 | 0.088065 | 0.0 | 0.20 Other | | 3.224 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22837999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22837999 -0.0065340527 -0.0065340527 0.0065018493 -0.0022403054 -0.00015999732 0.021905851 -0.0065340527 0 22838000 -0.0065340562 -0.0065340562 0.0056303932 -0.0024738265 -0.00050306757 0.019868074 -0.0065340562 0 22838100 -0.0065340952 -0.0065340952 2.4186074e-06 3.5534986e-06 1.6430603e-05 -1.2728279e-05 -0.0065340952 0 22838200 -0.0065341165 -0.0065341165 2.3561694e-06 9.1878437e-06 1.552639e-05 -1.7645726e-05 -0.0065341165 0 22838300 -0.0065341368 -0.0065341368 2.3230896e-06 8.9134399e-06 1.5030135e-05 -1.6974307e-05 -0.0065341368 0 22838400 -0.0065341561 -0.0065341561 2.288052e-06 8.6400151e-06 1.4560693e-05 -1.6336552e-05 -0.0065341561 0 22838500 -0.0065341747 -0.0065341747 2.2513638e-06 8.3768957e-06 1.4109717e-05 -1.5732521e-05 -0.0065341747 0 22838600 -0.0065341924 -0.0065341924 2.2133147e-06 8.1236747e-06 1.3676361e-05 -1.5160092e-05 -0.0065341924 0 22838700 -0.0065342094 -0.0065342094 2.1741644e-06 7.8799407e-06 1.3259844e-05 -1.4617292e-05 -0.0065342094 0 22838800 -0.0065342258 -0.0065342258 2.1341455e-06 7.6453008e-06 1.2859422e-05 -1.4102286e-05 -0.0065342258 0 22838900 -0.0065342415 -0.0065342415 2.0934661e-06 7.4193796e-06 1.2474388e-05 -1.3613369e-05 -0.0065342415 0 22839000 -0.0065342566 -0.0065342566 2.0523121e-06 7.2018184e-06 1.2104072e-05 -1.3148954e-05 -0.0065342566 0 22839100 -0.0065342711 -0.0065342711 2.0108489e-06 6.9922746e-06 1.1747834e-05 -1.2707562e-05 -0.0065342711 0 22839200 -0.0065342851 -0.0065342851 1.9692237e-06 6.7904205e-06 1.1405066e-05 -1.2287816e-05 -0.0065342851 0 22839300 -0.0065342986 -0.0065342986 1.9275672e-06 6.5959429e-06 1.107519e-05 -1.1888432e-05 -0.0065342986 0 22839400 -0.0065343117 -0.0065343117 1.8859949e-06 6.4085423e-06 1.0757655e-05 -1.1508213e-05 -0.0065343117 0 22839500 -0.0065343243 -0.0065343243 1.8446087e-06 6.2279325e-06 1.0451936e-05 -1.1146043e-05 -0.0065343243 0 22839600 -0.0065343365 -0.0065343365 1.8034983e-06 6.0538395e-06 1.0157533e-05 -1.0800878e-05 -0.0065343365 0 22839700 -0.0065343483 -0.0065343483 1.762742e-06 5.8860014e-06 9.8739702e-06 -1.0471746e-05 -0.0065343483 0 22839800 -0.0065343598 -0.0065343598 1.7224083e-06 5.7241674e-06 9.6007926e-06 -1.0157735e-05 -0.0065343598 0 22839900 -0.0065343709 -0.0065343709 1.6825565e-06 5.5680978e-06 9.3375673e-06 -9.8579955e-06 -0.0065343709 0 22840000 -0.0065343817 -0.0065343817 1.6432376e-06 5.417563e-06 9.0838813e-06 -9.5717314e-06 -0.0065343817 0 22840100 -0.0065343922 -0.0065343922 1.6044954e-06 5.2723433e-06 8.8393405e-06 -9.2981977e-06 -0.0065343922 0 22840200 -0.0065344024 -0.0065344024 1.5663668e-06 5.1322284e-06 8.6035689e-06 -9.0366969e-06 -0.0065344024 0 22840300 -0.0065344123 -0.0065344123 1.5288829e-06 4.997017e-06 8.3762073e-06 -8.7865757e-06 -0.0065344123 0 22840400 -0.006534422 -0.006534422 1.4920692e-06 4.8665162e-06 8.1569132e-06 -8.5472217e-06 -0.006534422 0 22840500 -0.0065344315 -0.0065344315 1.4559467e-06 4.7405415e-06 7.9453592e-06 -8.3180604e-06 -0.0065344315 0 22840600 -0.0065344407 -0.0065344407 1.4205318e-06 4.618916e-06 7.7412325e-06 -8.098553e-06 -0.0065344407 0 22840700 -0.0065344497 -0.0065344497 1.3858371e-06 4.5014704e-06 7.5442346e-06 -7.8881937e-06 -0.0065344497 0 22840800 -0.0065344584 -0.0065344584 1.3518717e-06 4.3880424e-06 7.35408e-06 -7.6865072e-06 -0.0065344584 0 22840900 -0.006534467 -0.006534467 1.3186416e-06 4.2784764e-06 7.1704957e-06 -7.4930473e-06 -0.006534467 0 22841000 -0.0065344754 -0.0065344754 1.2861502e-06 4.1726236e-06 6.9932211e-06 -7.3073942e-06 -0.0065344754 0 22841100 -0.0065344836 -0.0065344836 1.2543982e-06 4.0703412e-06 6.8220065e-06 -7.1291532e-06 -0.0065344836 0 22841200 -0.0065344917 -0.0065344917 1.2233844e-06 3.9714924e-06 6.6566136e-06 -6.9579527e-06 -0.0065344917 0 22841300 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-0.0065345644 9.5245707e-07 3.145495e-06 5.2771985e-06 -5.5653223e-06 -0.0065345644 0 22842300 -0.0065345711 -0.0065345711 9.2907114e-07 3.0768406e-06 5.162738e-06 -5.4523651e-06 -0.0065345711 0 22842400 -0.0065345776 -0.0065345776 9.0631144e-07 3.0103562e-06 5.0519198e-06 -5.3433417e-06 -0.0065345776 0 22842500 -0.006534584 -0.006534584 8.8416473e-07 2.945962e-06 4.9446081e-06 -5.238076e-06 -0.006534584 0 22842600 -0.0065345903 -0.0065345903 8.6261764e-07 2.8835816e-06 4.8406726e-06 -5.1364013e-06 -0.0065345903 0 22842700 -0.0065345966 -0.0065345966 8.4165668e-07 2.8231416e-06 4.7399882e-06 -5.0381598e-06 -0.0065345966 0 22842800 -0.0065346027 -0.0065346027 8.2126832e-07 2.7645715e-06 4.6424352e-06 -4.9432017e-06 -0.0065346027 0 22842900 -0.0065346088 -0.0065346088 8.0143898e-07 2.7078036e-06 4.5478985e-06 -4.8513851e-06 -0.0065346088 0 22843000 -0.0065346148 -0.0065346148 7.8215513e-07 2.6527728e-06 4.4562678e-06 -4.7625752e-06 -0.0065346148 0 22843100 -0.0065346207 -0.0065346207 7.6340329e-07 2.5994167e-06 4.3674373e-06 -4.6766442e-06 -0.0065346207 0 22843200 -0.0065346265 -0.0065346265 7.4517007e-07 2.5476754e-06 4.2813055e-06 -4.5934707e-06 -0.0065346265 0 22843300 -0.0065346323 -0.0065346323 7.2744222e-07 2.4974912e-06 4.1977748e-06 -4.5129393e-06 -0.0065346323 0 22843400 -0.006534638 -0.006534638 7.1020661e-07 2.4488086e-06 4.1167517e-06 -4.4349405e-06 -0.006534638 0 22843500 -0.0065346436 -0.0065346436 6.9345028e-07 2.4015746e-06 4.0381462e-06 -4.35937e-06 -0.0065346436 0 22843600 -0.0065346492 -0.0065346492 6.7716046e-07 2.3557379e-06 3.9618722e-06 -4.2861287e-06 -0.0065346492 0 22843700 -0.0065346547 -0.0065346547 6.6132458e-07 2.3112494e-06 3.8878467e-06 -4.2151223e-06 -0.0065346547 0 22843800 -0.0065346601 -0.0065346601 6.4593028e-07 2.2680618e-06 3.8159902e-06 -4.1462612e-06 -0.0065346601 0 22843900 -0.0065346655 -0.0065346655 6.3096541e-07 2.2261297e-06 3.7462262e-06 -4.0794597e-06 -0.0065346655 0 22844000 -0.0065346708 -0.0065346708 6.1641805e-07 2.1854094e-06 3.6784812e-06 -4.0146365e-06 -0.0065346708 0 22844100 -0.0065346761 -0.0065346761 6.0227653e-07 2.145859e-06 3.6126846e-06 -3.951714e-06 -0.0065346761 0 22844200 -0.0065346813 -0.0065346813 5.8852943e-07 2.107438e-06 3.5487687e-06 -3.8906184e-06 -0.0065346813 0 22844300 -0.0065346864 -0.0065346864 5.7516555e-07 2.0701075e-06 3.4866681e-06 -3.831279e-06 -0.0065346864 0 22844400 -0.0065346915 -0.0065346915 5.6217398e-07 2.0338303e-06 3.4263203e-06 -3.7736286e-06 -0.0065346915 0 22844500 -0.0065346966 -0.0065346966 5.4954402e-07 1.9985703e-06 3.3676648e-06 -3.717603e-06 -0.0065346966 0 22844600 -0.0065347016 -0.0065347016 5.3726525e-07 1.9642929e-06 3.3106439e-06 -3.663141e-06 -0.0065347016 0 22844700 -0.0065347065 -0.0065347065 5.2532751e-07 1.930965e-06 3.2552017e-06 -3.6101841e-06 -0.0065347065 0 22844800 -0.0065347114 -0.0065347114 5.1372087e-07 1.8985543e-06 3.2012846e-06 -3.5586763e-06 -0.0065347114 0 22844900 -0.0065347163 -0.0065347163 5.0243568e-07 1.8670302e-06 3.1488411e-06 -3.5085642e-06 -0.0065347163 0 22845000 -0.0065347211 -0.0065347211 4.9146251e-07 1.8363629e-06 3.0978215e-06 -3.4597969e-06 -0.0065347211 0 22845100 -0.0065347258 -0.0065347258 4.807922e-07 1.8065238e-06 3.0481782e-06 -3.4123254e-06 -0.0065347258 0 22845200 -0.0065347305 -0.0065347305 4.7041585e-07 1.7774856e-06 2.9998651e-06 -3.3661032e-06 -0.0065347305 0 22845300 -0.0065347352 -0.0065347352 4.6032474e-07 1.7492216e-06 2.9528381e-06 -3.3210855e-06 -0.0065347352 0 22845400 -0.0065347399 -0.0065347399 4.5051046e-07 1.7217064e-06 2.9070546e-06 -3.2772295e-06 -0.0065347399 0 22845500 -0.0065347444 -0.0065347444 4.4096481e-07 1.6949154e-06 2.8624735e-06 -3.2344945e-06 -0.0065347444 0 22845600 -0.006534749 -0.006534749 4.316798e-07 1.6688249e-06 2.8190555e-06 -3.1928411e-06 -0.006534749 0 22845700 -0.0065347535 -0.0065347535 4.2264769e-07 1.6434122e-06 2.7767626e-06 -3.1522317e-06 -0.0065347535 0 22845800 -0.006534758 -0.006534758 4.1386096e-07 1.6186553e-06 2.7355582e-06 -3.1126306e-06 -0.006534758 0 22845900 -0.0065347624 -0.0065347624 4.0531229e-07 1.594533e-06 2.6954069e-06 -3.0740031e-06 -0.0065347624 0 22846000 -0.0065347668 -0.0065347668 3.9699461e-07 1.571025e-06 2.656275e-06 -3.0363162e-06 -0.0065347668 0 22846100 -0.0065347712 -0.0065347712 3.88901e-07 1.5481116e-06 2.6181295e-06 -2.9995382e-06 -0.0065347712 0 22846200 -0.0065347755 -0.0065347755 3.8102482e-07 1.5257739e-06 2.5809392e-06 -2.9636386e-06 -0.0065347755 0 22846300 -0.0065347798 -0.0065347798 3.7335956e-07 1.5039935e-06 2.5446734e-06 -2.9285883e-06 -0.0065347798 0 22846400 -0.0065347841 -0.0065347841 3.6589892e-07 1.482753e-06 2.5093031e-06 -2.8943593e-06 -0.0065347841 0 22846500 -0.0065347883 -0.0065347883 3.5863683e-07 1.4620353e-06 2.4747999e-06 -2.8609246e-06 -0.0065347883 0 22846600 -0.0065347925 -0.0065347925 3.5156736e-07 1.441824e-06 2.4411366e-06 -2.8282585e-06 -0.0065347925 0 22846700 -0.0065347967 -0.0065347967 3.4468477e-07 1.4221034e-06 2.408287e-06 -2.7963362e-06 -0.0065347967 0 22846800 -0.0065348008 -0.0065348008 3.379835e-07 1.4028583e-06 2.3762259e-06 -2.7651337e-06 -0.0065348008 0 22846900 -0.0065348049 -0.0065348049 3.3145815e-07 1.3840739e-06 2.3449288e-06 -2.7346281e-06 -0.0065348049 0 22847000 -0.006534809 -0.006534809 3.2510351e-07 1.365736e-06 2.3143721e-06 -2.7047976e-06 -0.006534809 0 22847100 -0.006534813 -0.006534813 3.1891451e-07 1.3478311e-06 2.2845332e-06 -2.6756208e-06 -0.006534813 0 22847200 -0.006534817 -0.006534817 3.1288624e-07 1.330346e-06 2.2553901e-06 -2.6470774e-06 -0.006534817 0 22847300 -0.006534821 -0.006534821 3.0701393e-07 1.3132678e-06 2.2269218e-06 -2.6191478e-06 -0.006534821 0 22847400 -0.006534825 -0.006534825 3.0129297e-07 1.2965843e-06 2.1991078e-06 -2.5918132e-06 -0.006534825 0 22847500 -0.0065348289 -0.0065348289 2.9571891e-07 1.2802836e-06 2.1719285e-06 -2.5650554e-06 -0.0065348289 0 22847600 -0.0065348328 -0.0065348328 2.9028741e-07 1.2643543e-06 2.1453648e-06 -2.5388569e-06 -0.0065348328 0 22847700 -0.0065348366 -0.0065348366 2.8499427e-07 1.2487853e-06 2.1193984e-06 -2.5132009e-06 -0.0065348366 0 22847800 -0.0065348405 -0.0065348405 2.7983542e-07 1.233566e-06 2.0940116e-06 -2.4880713e-06 -0.0065348405 0 22847900 -0.0065348443 -0.0065348443 2.7480695e-07 1.2186859e-06 2.0691872e-06 -2.4634523e-06 -0.0065348443 0 22847999 -0.0065348481 -0.0065348481 2.6995342e-07 1.2042792e-06 2.045149e-06 -2.4395679e-06 -0.0065348481 0 Loop time of 43.9684 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653405270937 -0.00653484802056 -0.00653484805833 Force two-norm initial, final = 6.02737e-05 6.1456e-06 Force max component initial, final = 5.79886e-05 1.30724e-06 Final line search alpha, max atom move = 1 1.30724e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.895 | 39.895 | 39.895 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1298 | 1.1298 | 1.1298 | 0.0 | 2.57 Output | 0.0030682 | 0.0030682 | 0.0030682 | 0.0 | 0.01 Modify | 0.047102 | 0.047102 | 0.047102 | 0.0 | 0.11 Other | | 2.894 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22847999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22847999 -0.0065310693 -0.0065310693 0.0054695049 -0.0021735713 1.3776108e-05 0.01856831 -0.0065310693 0 22848000 -0.0065310718 -0.0065310718 0.0047375479 -0.0023494844 -0.00028169426 0.016843822 -0.0065310718 0 22848100 -0.0065311013 -0.0065311013 2.5003077e-06 4.1021838e-06 1.4003148e-05 -1.0604409e-05 -0.0065311013 0 22848200 -0.0065311179 -0.0065311179 2.4279205e-06 9.2359152e-06 1.2823305e-05 -1.4775459e-05 -0.0065311179 0 22848300 -0.0065311338 -0.0065311338 2.3811408e-06 8.9663955e-06 1.2425555e-05 -1.4248528e-05 -0.0065311338 0 22848400 -0.0065311491 -0.0065311491 2.3338629e-06 8.6979893e-06 1.2050295e-05 -1.3746695e-05 -0.0065311491 0 22848500 -0.0065311637 -0.0065311637 2.2862605e-06 8.439619e-06 1.1689399e-05 -1.3270237e-05 -0.0065311637 0 22848600 -0.0065311778 -0.0065311778 2.238499e-06 8.1908875e-06 1.1342227e-05 -1.2817617e-05 -0.0065311778 0 22848700 -0.0065311914 -0.0065311914 2.1907251e-06 7.951394e-06 1.1008187e-05 -1.2387405e-05 -0.0065311914 0 22848800 -0.0065312045 -0.0065312045 2.1430685e-06 7.7207555e-06 1.0686718e-05 -1.1978268e-05 -0.0065312045 0 22848900 -0.0065312171 -0.0065312171 2.0956436e-06 7.4986067e-06 1.0377285e-05 -1.1588961e-05 -0.0065312171 0 22848956 -0.0065312239 -0.0065312239 2.0696957e-06 7.3799165e-06 1.0212042e-05 -1.1382871e-05 -0.0065312239 0 Loop time of 4.22351 on 1 procs for 957 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653106931617 -0.00653122389765 -0.00653122389765 Force two-norm initial, final = 5.1316e-05 1.10346e-05 Force max component initial, final = 4.91765e-05 3.23302e-06 Final line search alpha, max atom move = 0.5 1.61651e-06 Iterations, force evaluations = 957 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7152 | 3.7152 | 3.7152 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 2.82 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.02 Other | | 0.3878 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22848956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22848956 -0.0065276982 -0.0065276982 0.0051058267 -0.0017218383 5.5535709e-05 0.016983783 -0.0065276982 0 22849000 -0.006527726 -0.006527726 1.3843348e-05 -0.00022705245 -8.3134379e-05 0.00035171687 -0.006527726 0 22849100 -0.0065277606 -0.0065277606 3.026002e-06 1.6212605e-05 2.0155836e-05 -2.7290434e-05 -0.0065277606 0 22849200 -0.0065277934 -0.0065277934 3.0038307e-06 1.5931389e-05 1.9361702e-05 -2.6281599e-05 -0.0065277934 0 22849300 -0.0065278246 -0.0065278246 2.9772678e-06 1.5409263e-05 1.8721321e-05 -2.5198781e-05 -0.0065278246 0 22849400 -0.0065278543 -0.0065278543 2.9462451e-06 1.4907936e-05 1.810798e-05 -2.4177181e-05 -0.0065278543 0 22849500 -0.0065278826 -0.0065278826 2.911374e-06 1.4426965e-05 1.7519916e-05 -2.3212759e-05 -0.0065278826 0 22849600 -0.0065279096 -0.0065279096 2.8732045e-06 1.396541e-05 1.6955931e-05 -2.2301727e-05 -0.0065279096 0 22849700 -0.0065279354 -0.0065279354 2.8322305e-06 1.3522379e-05 1.6414891e-05 -2.1440578e-05 -0.0065279354 0 22849800 -0.00652796 -0.00652796 2.7888956e-06 1.3097025e-05 1.5895725e-05 -2.0626064e-05 -0.00652796 0 22849900 -0.0065279836 -0.0065279836 2.7435971e-06 1.2688546e-05 1.5397419e-05 -1.9855174e-05 -0.0065279836 0 22850000 -0.0065280062 -0.0065280062 2.6966909e-06 1.229618e-05 1.491901e-05 -1.9125118e-05 -0.0065280062 0 22850100 -0.0065280279 -0.0065280279 2.6484952e-06 1.1919204e-05 1.4459588e-05 -1.8433306e-05 -0.0065280279 0 22850200 -0.0065280487 -0.0065280487 2.5992944e-06 1.1556931e-05 1.4018288e-05 -1.7777336e-05 -0.0065280487 0 22850300 -0.0065280687 -0.0065280687 2.5493419e-06 1.1208709e-05 1.3594292e-05 -1.7154975e-05 -0.0065280687 0 22850400 -0.006528088 -0.006528088 2.4988633e-06 1.0873918e-05 1.318682e-05 -1.6564148e-05 -0.006528088 0 22850500 -0.0065281065 -0.0065281065 2.448059e-06 1.0551967e-05 1.2795136e-05 -1.6002926e-05 -0.0065281065 0 22850600 -0.0065281244 -0.0065281244 2.3971067e-06 1.0242297e-05 1.2418536e-05 -1.5469514e-05 -0.0065281244 0 22850700 -0.0065281417 -0.0065281417 2.3461634e-06 9.9443744e-06 1.2056357e-05 -1.4962241e-05 -0.0065281417 0 22850800 -0.0065281583 -0.0065281583 2.2953677e-06 9.6576908e-06 1.1707963e-05 -1.447955e-05 -0.0065281583 0 22850900 -0.0065281745 -0.0065281745 2.2448411e-06 9.3817632e-06 1.1372753e-05 -1.4019992e-05 -0.0065281745 0 22851000 -0.0065281901 -0.0065281901 2.1946904e-06 9.1161315e-06 1.1050154e-05 -1.3582214e-05 -0.0065281901 0 22851100 -0.0065282052 -0.0065282052 2.1450084e-06 8.8603574e-06 1.0739621e-05 -1.3164953e-05 -0.0065282052 0 22851200 -0.0065282199 -0.0065282199 2.0958757e-06 8.6140231e-06 1.0440637e-05 -1.2767033e-05 -0.0065282199 0 22851300 -0.0065282341 -0.0065282341 2.0473619e-06 8.3767305e-06 1.0152707e-05 -1.2387352e-05 -0.0065282341 0 22851400 -0.0065282479 -0.0065282479 1.9995265e-06 8.1481004e-06 9.8753608e-06 -1.2024882e-05 -0.0065282479 0 22851500 -0.0065282613 -0.0065282613 1.9524201e-06 7.9277706e-06 9.6081513e-06 -1.1678662e-05 -0.0065282613 0 22851600 -0.0065282744 -0.0065282744 1.9060852e-06 7.7153963e-06 9.3506517e-06 -1.1347792e-05 -0.0065282744 0 22851700 -0.0065282871 -0.0065282871 1.8605573e-06 7.510648e-06 9.1024553e-06 -1.1031432e-05 -0.0065282871 0 22851800 -0.0065282995 -0.0065282995 1.8158651e-06 7.3132117e-06 8.8631744e-06 -1.0728791e-05 -0.0065282995 0 22851900 -0.0065283116 -0.0065283116 1.7720317e-06 7.1227874e-06 8.6324393e-06 -1.0439132e-05 -0.0065283116 0 22852000 -0.0065283234 -0.0065283234 1.729075e-06 6.9390889e-06 8.4098973e-06 -1.0161761e-05 -0.0065283234 0 22852100 -0.006528335 -0.006528335 1.6870084e-06 6.7618427e-06 8.195212e-06 -9.8960295e-06 -0.006528335 0 22852200 -0.0065283462 -0.0065283462 1.645841e-06 6.5907878e-06 7.9880623e-06 -9.6413272e-06 -0.0065283462 0 22852300 -0.0065283572 -0.0065283572 1.6055783e-06 6.4256748e-06 7.7881418e-06 -9.3970817e-06 -0.0065283572 0 22852400 -0.006528368 -0.006528368 1.5662226e-06 6.2662652e-06 7.5951576e-06 -9.1627549e-06 -0.006528368 0 22852500 -0.0065283785 -0.0065283785 1.5277734e-06 6.1123313e-06 7.4088304e-06 -8.9378414e-06 -0.0065283785 0 22852600 -0.0065283888 -0.0065283888 1.4902276e-06 5.9636553e-06 7.2288931e-06 -8.7218656e-06 -0.0065283888 0 22852700 -0.006528399 -0.006528399 1.4535799e-06 5.8200292e-06 7.0550908e-06 -8.5143802e-06 -0.006528399 0 22852800 -0.0065284089 -0.0065284089 1.4178231e-06 5.6812538e-06 6.8871795e-06 -8.3149639e-06 -0.0065284089 0 22852900 -0.0065284186 -0.0065284186 1.3829483e-06 5.5471388e-06 6.7249263e-06 -8.1232201e-06 -0.0065284186 0 22853000 -0.0065284281 -0.0065284281 1.3489451e-06 5.4175019e-06 6.5681085e-06 -7.9387751e-06 -0.0065284281 0 22853100 -0.0065284375 -0.0065284375 1.3158018e-06 5.2921689e-06 6.416513e-06 -7.7612764e-06 -0.0065284375 0 22853200 -0.0065284467 -0.0065284467 1.2835059e-06 5.1709732e-06 6.269936e-06 -7.5903915e-06 -0.0065284467 0 22853300 -0.0065284558 -0.0065284558 1.2520435e-06 5.0537549e-06 6.1281826e-06 -7.4258069e-06 -0.0065284558 0 22853400 -0.0065284647 -0.0065284647 1.2214004e-06 4.9403613e-06 5.9910663e-06 -7.2672264e-06 -0.0065284647 0 22853500 -0.0065284734 -0.0065284734 1.1915616e-06 4.8306461e-06 5.8584087e-06 -7.1143701e-06 -0.0065284734 0 22853600 -0.0065284821 -0.0065284821 1.1625114e-06 4.7244692e-06 5.7300389e-06 -6.9669738e-06 -0.0065284821 0 22853700 -0.0065284905 -0.0065284905 1.1342341e-06 4.6216963e-06 5.6057933e-06 -6.8247874e-06 -0.0065284905 0 22853800 -0.0065284989 -0.0065284989 1.1067132e-06 4.5221989e-06 5.4855153e-06 -6.6875745e-06 -0.0065284989 0 22853900 -0.0065285071 -0.0065285071 1.0799325e-06 4.4258538e-06 5.369055e-06 -6.5551114e-06 -0.0065285071 0 22854000 -0.0065285152 -0.0065285152 1.0538751e-06 4.3325429e-06 5.2562685e-06 -6.4271861e-06 -0.0065285152 0 22854100 -0.0065285232 -0.0065285232 1.0285244e-06 4.2421531e-06 5.1470183e-06 -6.3035982e-06 -0.0065285232 0 22854200 -0.0065285311 -0.0065285311 1.0038637e-06 4.154576e-06 5.0411724e-06 -6.1841573e-06 -0.0065285311 0 22854300 -0.0065285389 -0.0065285389 9.7987622e-07 4.0697075e-06 4.9386044e-06 -6.0686832e-06 -0.0065285389 0 22854400 -0.0065285465 -0.0065285465 9.5654533e-07 3.9874479e-06 4.8391931e-06 -5.957005e-06 -0.0065285465 0 22854500 -0.0065285541 -0.0065285541 9.3385449e-07 3.9077016e-06 4.7428224e-06 -5.8489605e-06 -0.0065285541 0 22854600 -0.0065285615 -0.0065285615 9.1178731e-07 3.8303768e-06 4.6493807e-06 -5.7443956e-06 -0.0065285615 0 22854700 -0.0065285689 -0.0065285689 8.9032758e-07 3.7553856e-06 4.5587613e-06 -5.6431641e-06 -0.0065285689 0 22854800 -0.0065285762 -0.0065285762 8.6945928e-07 3.6826434e-06 4.4708616e-06 -5.5451271e-06 -0.0065285762 0 22854900 -0.0065285834 -0.0065285834 8.4916666e-07 3.6120693e-06 4.3855832e-06 -5.4501526e-06 -0.0065285834 0 22855000 -0.0065285905 -0.0065285905 8.2943416e-07 3.5435855e-06 4.302832e-06 -5.358115e-06 -0.0065285905 0 22855100 -0.0065285975 -0.0065285975 8.1024652e-07 3.4771173e-06 4.2225172e-06 -5.268895e-06 -0.0065285975 0 22855200 -0.0065286045 -0.0065286045 7.9158873e-07 3.412593e-06 4.144552e-06 -5.1823788e-06 -0.0065286045 0 22855300 -0.0065286113 -0.0065286113 7.734461e-07 3.3499438e-06 4.0688529e-06 -5.0984584e-06 -0.0065286113 0 22855400 -0.0065286181 -0.0065286181 7.558042e-07 3.2891036e-06 3.9953398e-06 -5.0170308e-06 -0.0065286181 0 22855500 -0.0065286248 -0.0065286248 7.3864895e-07 3.2300089e-06 3.9239357e-06 -4.9379978e-06 -0.0065286248 0 22855600 -0.0065286315 -0.0065286315 7.2196653e-07 3.1725987e-06 3.8545668e-06 -4.8612659e-06 -0.0065286315 0 22855700 -0.0065286381 -0.0065286381 7.0574345e-07 3.1168143e-06 3.7871621e-06 -4.786746e-06 -0.0065286381 0 22855800 -0.0065286446 -0.0065286446 6.8996655e-07 3.0625995e-06 3.7216534e-06 -4.7143532e-06 -0.0065286446 0 22855900 -0.006528651 -0.006528651 6.7462299e-07 3.0099001e-06 3.6579751e-06 -4.6440062e-06 -0.006528651 0 22856000 -0.0065286574 -0.0065286574 6.5970021e-07 2.9586641e-06 3.5960643e-06 -4.5756278e-06 -0.0065286574 0 22856100 -0.0065286637 -0.0065286637 6.45186e-07 2.9088414e-06 3.5358605e-06 -4.5091439e-06 -0.0065286637 0 22856200 -0.0065286699 -0.0065286699 6.3106846e-07 2.8603841e-06 3.4773054e-06 -4.4444841e-06 -0.0065286699 0 22856300 -0.0065286761 -0.0065286761 6.1733597e-07 2.8132458e-06 3.4203431e-06 -4.381581e-06 -0.0065286761 0 22856400 -0.0065286822 -0.0065286822 6.0397728e-07 2.7673821e-06 3.3649198e-06 -4.32037e-06 -0.0065286822 0 22856500 -0.0065286883 -0.0065286883 5.9098137e-07 2.7227501e-06 3.3109837e-06 -4.2607897e-06 -0.0065286883 0 22856600 -0.0065286943 -0.0065286943 5.7833759e-07 2.6793088e-06 3.2584852e-06 -4.2027811e-06 -0.0065286943 0 22856700 -0.0065287003 -0.0065287003 5.6603555e-07 2.6370184e-06 3.2073762e-06 -4.146288e-06 -0.0065287003 0 22856800 -0.0065287062 -0.0065287062 5.5406514e-07 2.595841e-06 3.1576107e-06 -4.0912563e-06 -0.0065287062 0 22856900 -0.006528712 -0.006528712 5.4241656e-07 2.5557398e-06 3.1091444e-06 -4.0376345e-06 -0.006528712 0 22857000 -0.0065287178 -0.0065287178 5.3108029e-07 2.5166795e-06 3.0619347e-06 -3.9853733e-06 -0.0065287178 0 22857100 -0.0065287236 -0.0065287236 5.2004708e-07 2.4786261e-06 3.0159404e-06 -3.9344252e-06 -0.0065287236 0 22857200 -0.0065287293 -0.0065287293 5.0930794e-07 2.4415469e-06 2.9711219e-06 -3.884745e-06 -0.0065287293 0 22857300 -0.006528735 -0.006528735 4.9885416e-07 2.4054104e-06 2.9274413e-06 -3.8362892e-06 -0.006528735 0 22857400 -0.0065287406 -0.0065287406 4.8867728e-07 2.3701863e-06 2.8848618e-06 -3.7890162e-06 -0.0065287406 0 22857500 -0.0065287461 -0.0065287461 4.7876909e-07 2.3358452e-06 2.8433481e-06 -3.7428861e-06 -0.0065287461 0 22857600 -0.0065287516 -0.0065287516 4.6912161e-07 2.3023591e-06 2.8028662e-06 -3.6978605e-06 -0.0065287516 0 22857700 -0.0065287571 -0.0065287571 4.5972714e-07 2.2697007e-06 2.7633834e-06 -3.6539027e-06 -0.0065287571 0 22857800 -0.0065287625 -0.0065287625 4.5057818e-07 2.237844e-06 2.724868e-06 -3.6109775e-06 -0.0065287625 0 22857900 -0.0065287679 -0.0065287679 4.4166746e-07 2.2067637e-06 2.6872896e-06 -3.569051e-06 -0.0065287679 0 22858000 -0.0065287733 -0.0065287733 4.3298794e-07 2.1764356e-06 2.6506189e-06 -3.5280907e-06 -0.0065287733 0 22858100 -0.0065287786 -0.0065287786 4.2453281e-07 2.1468361e-06 2.6148276e-06 -3.4880653e-06 -0.0065287786 0 22858200 -0.0065287838 -0.0065287838 4.1629543e-07 2.1179428e-06 2.5798885e-06 -3.448945e-06 -0.0065287838 0 22858300 -0.006528789 -0.006528789 4.0826938e-07 2.0897339e-06 2.5457751e-06 -3.4107009e-06 -0.006528789 0 22858400 -0.0065287942 -0.0065287942 4.0044846e-07 2.0621883e-06 2.5124623e-06 -3.3733052e-06 -0.0065287942 0 22858500 -0.0065287993 -0.0065287993 3.9282664e-07 2.0352858e-06 2.4799256e-06 -3.3367314e-06 -0.0065287993 0 22858600 -0.0065288045 -0.0065288045 3.8539809e-07 2.0090069e-06 2.4481413e-06 -3.3009539e-06 -0.0065288045 0 22858700 -0.0065288095 -0.0065288095 3.7815713e-07 1.9833327e-06 2.4170867e-06 -3.265948e-06 -0.0065288095 0 22858800 -0.0065288145 -0.0065288145 3.710983e-07 1.958245e-06 2.3867399e-06 -3.23169e-06 -0.0065288145 0 22858900 -0.0065288195 -0.0065288195 3.6421628e-07 1.9337263e-06 2.3570796e-06 -3.1981571e-06 -0.0065288195 0 22858956 -0.0065288223 -0.0065288223 3.6043765e-07 1.920238e-06 2.3407621e-06 -3.1796872e-06 -0.0065288223 0 Loop time of 43.715 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652769823711 -0.00652882226825 -0.0065288223178 Force two-norm initial, final = 4.91569e-05 7.03901e-06 Force max component initial, final = 4.49955e-05 1.51825e-06 Final line search alpha, max atom move = 1 1.51825e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.647 | 39.647 | 39.647 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7836 | 0.7836 | 0.7836 | 0.0 | 1.79 Output | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.04 Modify | 0.030918 | 0.030918 | 0.030918 | 0.0 | 0.07 Other | | 3.234 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22858956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22858956 -0.0065264931 -0.0065264931 0.0034533595 -0.0015244495 4.5179309e-05 0.011839349 -0.0065264931 0 22859000 -0.0065265043 -0.0065265043 9.4586706e-06 -0.000176115 -5.4748475e-05 0.00025923948 -0.0065265043 0 22859100 -0.0065265158 -0.0065265158 2.0984397e-06 7.9071283e-06 9.0430052e-06 -1.0654814e-05 -0.0065265158 0 22859200 -0.0065265271 -0.0065265271 2.0465711e-06 7.8969527e-06 8.6781254e-06 -1.0435365e-05 -0.0065265271 0 22859300 -0.006526538 -0.006526538 1.9960788e-06 7.6795217e-06 8.4382386e-06 -1.0129524e-05 -0.006526538 0 22859400 -0.0065265486 -0.0065265486 1.9465018e-06 7.4695181e-06 8.2074894e-06 -9.837502e-06 -0.0065265486 0 22859500 -0.0065265589 -0.0065265589 1.8978691e-06 7.2670884e-06 7.9850907e-06 -9.5585718e-06 -0.0065265589 0 22859600 -0.0065265689 -0.0065265689 1.8502038e-06 7.0719255e-06 7.7706995e-06 -9.2920135e-06 -0.0065265689 0 22859700 -0.0065265788 -0.0065265788 1.8035237e-06 6.8837348e-06 7.5639892e-06 -9.0371528e-06 -0.0065265788 0 22859800 -0.0065265883 -0.0065265883 1.7578416e-06 6.7022347e-06 7.364648e-06 -8.7933578e-06 -0.0065265883 0 22859900 -0.0065265977 -0.0065265977 1.713166e-06 6.5271562e-06 7.1723778e-06 -8.5600358e-06 -0.0065265977 0 22860000 -0.0065266068 -0.0065266068 1.6695016e-06 6.3582418e-06 6.9868939e-06 -8.3366309e-06 -0.0065266068 0 22860100 -0.0065266157 -0.0065266157 1.6268494e-06 6.1952456e-06 6.8079239e-06 -8.1226212e-06 -0.0065266157 0 22860200 -0.0065266245 -0.0065266245 1.5852078e-06 6.0379322e-06 6.6352078e-06 -7.9175165e-06 -0.0065266245 0 22860300 -0.006526633 -0.006526633 1.5445723e-06 5.8860766e-06 6.4684966e-06 -7.7208564e-06 -0.006526633 0 22860400 -0.0065266414 -0.0065266414 1.5049359e-06 5.7394633e-06 6.3075522e-06 -7.5322078e-06 -0.0065266414 0 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22868700 -0.0065270867 -0.0065270867 2.3859052e-07 1.458341e-06 1.6102096e-06 -2.3527791e-06 -0.0065270867 0 22868800 -0.0065270906 -0.0065270906 2.3458482e-07 1.4438086e-06 1.5942454e-06 -2.3342995e-06 -0.0065270906 0 22868900 -0.0065270945 -0.0065270945 2.3067401e-07 1.4295654e-06 1.5785982e-06 -2.3161416e-06 -0.0065270945 0 22868956 -0.0065270967 -0.0065270967 2.2852439e-07 1.4217126e-06 1.569971e-06 -2.3061105e-06 -0.0065270967 0 Loop time of 43.8349 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652649314535 -0.00652709664026 -0.00652709667883 Force two-norm initial, final = 3.34979e-05 6.21033e-06 Force max component initial, final = 3.13791e-05 1.20796e-06 Final line search alpha, max atom move = 1 1.20796e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.34 | 39.34 | 39.34 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0729 | 1.0729 | 1.0729 | 0.0 | 2.45 Output | 0.023495 | 0.023495 | 0.023495 | 0.0 | 0.05 Modify | 0.067482 | 0.067482 | 0.067482 | 0.0 | 0.15 Other | | 3.332 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22868956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22868956 -0.0065254908 -0.0065254908 0.0024127267 -0.0010707847 5.7882619e-05 0.0082510821 -0.0065254908 0 22869000 -0.0065254969 -0.0065254969 6.7394569e-06 -0.00012369166 -3.7737434e-05 0.00018164747 -0.0065254969 0 22869100 -0.0065255039 -0.0065255039 1.610078e-06 5.6158848e-06 6.0228929e-06 -6.8085438e-06 -0.0065255039 0 22869200 -0.0065255109 -0.0065255109 1.5680189e-06 5.6189336e-06 5.7858032e-06 -6.70068e-06 -0.0065255109 0 22869300 -0.0065255176 -0.0065255176 1.5272987e-06 5.4747125e-06 5.6367407e-06 -6.5295571e-06 -0.0065255176 0 22869400 -0.0065255242 -0.0065255242 1.4875861e-06 5.3351511e-06 5.4931273e-06 -6.3655199e-06 -0.0065255242 0 22869500 -0.0065255307 -0.0065255307 1.4488714e-06 5.2003894e-06 5.3544578e-06 -6.2082331e-06 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-0.0065258218 0 22876000 -0.0065258253 -0.0065258253 3.0969088e-07 1.5806483e-06 1.6303009e-06 -2.2818766e-06 -0.0065258253 0 22876100 -0.0065258289 -0.0065258289 3.0366844e-07 1.5614984e-06 1.6105938e-06 -2.261087e-06 -0.0065258289 0 22876200 -0.0065258324 -0.0065258324 2.9780335e-07 1.5428004e-06 1.5913515e-06 -2.2407418e-06 -0.0065258324 0 22876300 -0.0065258359 -0.0065258359 2.920909e-07 1.5245403e-06 1.5725596e-06 -2.2208272e-06 -0.0065258359 0 22876400 -0.0065258394 -0.0065258394 2.8652649e-07 1.5067049e-06 1.5542045e-06 -2.2013299e-06 -0.0065258394 0 22876500 -0.0065258429 -0.0065258429 2.8110572e-07 1.4892813e-06 1.536273e-06 -2.1822371e-06 -0.0065258429 0 22876600 -0.0065258464 -0.0065258464 2.7582431e-07 1.4722572e-06 1.5187523e-06 -2.1635365e-06 -0.0065258464 0 22876700 -0.0065258498 -0.0065258498 2.706781e-07 1.4556204e-06 1.50163e-06 -2.1452161e-06 -0.0065258498 0 22876800 -0.0065258532 -0.0065258532 2.6566307e-07 1.4393595e-06 1.4848943e-06 -2.1272646e-06 -0.0065258532 0 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-0.0065258867 -0.0065258867 2.2193097e-07 1.2951377e-06 1.3364491e-06 -1.9657939e-06 -0.0065258867 0 22877900 -0.0065258899 -0.0065258899 2.1812775e-07 1.2823497e-06 1.3232855e-06 -1.9512519e-06 -0.0065258899 0 22878000 -0.0065258932 -0.0065258932 2.1441643e-07 1.2698256e-06 1.3103932e-06 -1.9369695e-06 -0.0065258932 0 22878100 -0.0065258964 -0.0065258964 2.1079435e-07 1.2575579e-06 1.2977647e-06 -1.9229395e-06 -0.0065258964 0 22878200 -0.0065258996 -0.0065258996 2.0725897e-07 1.2455394e-06 1.2853925e-06 -1.909155e-06 -0.0065258996 0 22878300 -0.0065259028 -0.0065259028 2.038078e-07 1.2337632e-06 1.2732695e-06 -1.8956093e-06 -0.0065259028 0 22878400 -0.006525906 -0.006525906 2.0043844e-07 1.2222225e-06 1.2613888e-06 -1.882296e-06 -0.006525906 0 22878500 -0.0065259092 -0.0065259092 1.971486e-07 1.2109108e-06 1.2497437e-06 -1.8692087e-06 -0.0065259092 0 22878600 -0.0065259123 -0.0065259123 1.9393599e-07 1.1998218e-06 1.2383276e-06 -1.8563414e-06 -0.0065259123 0 22878700 -0.0065259155 -0.0065259155 1.9079846e-07 1.1889495e-06 1.2271343e-06 -1.8436884e-06 -0.0065259155 0 22878800 -0.0065259186 -0.0065259186 1.8773389e-07 1.1782878e-06 1.2161578e-06 -1.831244e-06 -0.0065259186 0 22878900 -0.0065259217 -0.0065259217 1.8474022e-07 1.1678312e-06 1.2053921e-06 -1.8190026e-06 -0.0065259217 0 22878956 -0.0065259235 -0.0065259235 1.8309399e-07 1.1620629e-06 1.1994533e-06 -1.8122342e-06 -0.0065259235 0 Loop time of 43.7817 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652549084378 -0.00652592344145 -0.00652592347251 Force two-norm initial, final = 2.36576e-05 5.57329e-06 Force max component initial, final = 2.18746e-05 1.05229e-06 Final line search alpha, max atom move = 1 1.05229e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96093 | 0.96093 | 0.96093 | 0.0 | 2.19 Output | 0.08484 | 0.08484 | 0.08484 | 0.0 | 0.19 Modify | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.15 Other | | 3.447 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22878956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22878956 -0.0065248697 -0.0065248697 0.0015948909 -0.00032552509 0.00016609552 0.0049441021 -0.0065248697 0 22879000 -0.0065248727 -0.0065248727 4.4026701e-06 -6.4448899e-05 -2.7105673e-05 0.00010476258 -0.0065248727 0 22879100 -0.0065248771 -0.0065248771 1.0837709e-06 3.6674325e-06 3.7461002e-06 -4.16222e-06 -0.0065248771 0 22879200 -0.0065248815 -0.0065248815 1.0552694e-06 3.6513191e-06 3.6275991e-06 -4.1131101e-06 -0.0065248815 0 22879300 -0.0065248858 -0.0065248858 1.02773e-06 3.5665171e-06 3.5431047e-06 -4.0264317e-06 -0.0065248858 0 22879400 -0.00652489 -0.00652489 1.0009624e-06 3.4843491e-06 3.4615054e-06 -3.9429672e-06 -0.00652489 0 22879500 -0.0065248942 -0.0065248942 9.7494832e-07 3.4048609e-06 3.3825675e-06 -3.8625835e-06 -0.0065248942 0 22879600 -0.0065248983 -0.0065248983 9.4966947e-07 3.3279548e-06 3.3061933e-06 -3.7851398e-06 -0.0065248983 0 22879700 -0.0065249024 -0.0065249024 9.2510775e-07 3.2535364e-06 3.2322892e-06 -3.7105023e-06 -0.0065249024 0 22879800 -0.0065249064 -0.0065249064 9.0124514e-07 3.1815151e-06 3.1607651e-06 -3.6385447e-06 -0.0065249064 0 22879900 -0.0065249104 -0.0065249104 8.7806376e-07 3.1118037e-06 3.0915346e-06 -3.5691471e-06 -0.0065249104 0 22880000 -0.0065249144 -0.0065249144 8.5554591e-07 3.0443187e-06 3.0245147e-06 -3.5021957e-06 -0.0065249144 0 22880100 -0.0065249183 -0.0065249183 8.3367409e-07 2.9789796e-06 2.9596255e-06 -3.4375828e-06 -0.0065249183 0 22880200 -0.0065249221 -0.0065249221 8.1243105e-07 2.915709e-06 2.8967902e-06 -3.3752061e-06 -0.0065249221 0 22880300 -0.006524926 -0.006524926 7.9179978e-07 2.8544327e-06 2.8359352e-06 -3.3149685e-06 -0.006524926 0 22880400 -0.0065249298 -0.0065249298 7.7176354e-07 2.7950792e-06 2.7769893e-06 -3.2567779e-06 -0.0065249298 0 22880500 -0.0065249335 -0.0065249335 7.5230587e-07 2.7375797e-06 2.7198846e-06 -3.2005467e-06 -0.0065249335 0 22880600 -0.0065249373 -0.0065249373 7.3341064e-07 2.6818683e-06 2.6645553e-06 -3.1461916e-06 -0.0065249373 0 22880700 -0.006524941 -0.006524941 7.1506201e-07 2.6278814e-06 2.6109384e-06 -3.0936337e-06 -0.006524941 0 22880800 -0.0065249446 -0.0065249446 6.9724447e-07 2.5755579e-06 2.5589732e-06 -3.0427977e-06 -0.0065249446 0 22880900 -0.0065249483 -0.0065249483 6.7994282e-07 2.5248391e-06 2.5086015e-06 -2.9936121e-06 -0.0065249483 0 22881000 -0.0065249519 -0.0065249519 6.6314222e-07 2.4756683e-06 2.459767e-06 -2.9460087e-06 -0.0065249519 0 22881100 -0.0065249554 -0.0065249554 6.4682813e-07 2.4279913e-06 2.4124158e-06 -2.8999228e-06 -0.0065249554 0 22881200 -0.006524959 -0.006524959 6.3098638e-07 2.3817557e-06 2.366496e-06 -2.8552926e-06 -0.006524959 0 22881300 -0.0065249625 -0.0065249625 6.1560313e-07 2.3369111e-06 2.3219575e-06 -2.8120593e-06 -0.0065249625 0 22881400 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3.9442908e-07 1.6943153e-06 1.6837241e-06 -2.1947521e-06 -0.0065250254 0 22883300 -0.0065250285 -0.0065250285 3.8580746e-07 1.6691633e-06 1.6587419e-06 -2.1704827e-06 -0.0065250285 0 22883400 -0.0065250316 -0.0065250316 3.7742635e-07 1.6446869e-06 1.6344307e-06 -2.1468386e-06 -0.0065250316 0 22883500 -0.0065250347 -0.0065250347 3.6927838e-07 1.6208643e-06 1.6107687e-06 -2.1237978e-06 -0.0065250347 0 22883600 -0.0065250378 -0.0065250378 3.613564e-07 1.5976739e-06 1.5877347e-06 -2.1013394e-06 -0.0065250378 0 22883700 -0.0065250409 -0.0065250409 3.5365351e-07 1.5750955e-06 1.5653083e-06 -2.0794433e-06 -0.0065250409 0 22883800 -0.0065250439 -0.0065250439 3.4616299e-07 1.5531091e-06 1.54347e-06 -2.0580901e-06 -0.0065250439 0 22883900 -0.0065250469 -0.0065250469 3.3887835e-07 1.5316957e-06 1.5222008e-06 -2.0372614e-06 -0.0065250469 0 22884000 -0.00652505 -0.00652505 3.317933e-07 1.5108369e-06 1.5014824e-06 -2.0169394e-06 -0.00652505 0 22884100 -0.006525053 -0.006525053 3.2490175e-07 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-1.7078759e-06 -0.0065251049 0 22886000 -0.0065251076 -0.0065251076 2.2387917e-07 1.186833e-06 1.17965e-06 -1.6948454e-06 -0.0065251076 0 22886100 -0.0065251104 -0.0065251104 2.1983408e-07 1.174337e-06 1.1672374e-06 -1.6820723e-06 -0.0065251104 0 22886200 -0.0065251131 -0.0065251131 2.158909e-07 1.1621198e-06 1.1551017e-06 -1.6695488e-06 -0.0065251131 0 22886300 -0.0065251159 -0.0065251159 2.1204663e-07 1.150173e-06 1.1432345e-06 -1.6572676e-06 -0.0065251159 0 22886400 -0.0065251186 -0.0065251186 2.0829836e-07 1.1384887e-06 1.1316281e-06 -1.6452217e-06 -0.0065251186 0 22886500 -0.0065251213 -0.0065251213 2.0464328e-07 1.1270592e-06 1.1202748e-06 -1.6334042e-06 -0.0065251213 0 22886600 -0.006525124 -0.006525124 2.0107869e-07 1.1158772e-06 1.1091673e-06 -1.6218084e-06 -0.006525124 0 22886700 -0.0065251267 -0.0065251267 1.9760192e-07 1.1049354e-06 1.0982984e-06 -1.610428e-06 -0.0065251267 0 22886800 -0.0065251294 -0.0065251294 1.9421043e-07 1.0942269e-06 1.0876612e-06 -1.5992568e-06 -0.0065251294 0 22886900 -0.0065251321 -0.0065251321 1.9090177e-07 1.0837451e-06 1.0772491e-06 -1.5882889e-06 -0.0065251321 0 22887000 -0.0065251348 -0.0065251348 1.8767351e-07 1.0734834e-06 1.0670556e-06 -1.5775185e-06 -0.0065251348 0 22887100 -0.0065251374 -0.0065251374 1.8452337e-07 1.0634355e-06 1.0570746e-06 -1.5669401e-06 -0.0065251374 0 22887200 -0.0065251401 -0.0065251401 1.8144906e-07 1.0535955e-06 1.0473e-06 -1.5565483e-06 -0.0065251401 0 22887300 -0.0065251427 -0.0065251427 1.7844845e-07 1.0439574e-06 1.037726e-06 -1.546338e-06 -0.0065251427 0 22887400 -0.0065251453 -0.0065251453 1.7551941e-07 1.0345156e-06 1.0283469e-06 -1.5363042e-06 -0.0065251453 0 22887500 -0.0065251479 -0.0065251479 1.7265991e-07 1.0252645e-06 1.0191572e-06 -1.526442e-06 -0.0065251479 0 22887600 -0.0065251506 -0.0065251506 1.6986796e-07 1.0161989e-06 1.0101518e-06 -1.5167468e-06 -0.0065251506 0 22887700 -0.0065251532 -0.0065251532 1.6714167e-07 1.0073136e-06 1.0013255e-06 -1.507214e-06 -0.0065251532 0 22887800 -0.0065251557 -0.0065251557 1.6447917e-07 9.9860361e-07 9.9267326e-07 -1.4978394e-06 -0.0065251557 0 22887900 -0.0065251583 -0.0065251583 1.6187866e-07 9.9006415e-07 9.8419043e-07 -1.4886186e-06 -0.0065251583 0 22888000 -0.0065251609 -0.0065251609 1.5933841e-07 9.8169052e-07 9.7587233e-07 -1.4795476e-06 -0.0065251609 0 22888100 -0.0065251635 -0.0065251635 1.5685674e-07 9.7347825e-07 9.6771448e-07 -1.4706225e-06 -0.0065251635 0 22888200 -0.006525166 -0.006525166 1.54432e-07 9.6542293e-07 9.5971252e-07 -1.4618395e-06 -0.006525166 0 22888300 -0.0065251685 -0.0065251685 1.5206262e-07 9.5752033e-07 9.5186228e-07 -1.4531947e-06 -0.0065251685 0 22888400 -0.0065251711 -0.0065251711 1.4974706e-07 9.4976636e-07 9.4415964e-07 -1.4446848e-06 -0.0065251711 0 22888500 -0.0065251736 -0.0065251736 1.4748383e-07 9.4215705e-07 9.3660069e-07 -1.4363062e-06 -0.0065251736 0 22888600 -0.0065251761 -0.0065251761 1.452715e-07 9.3468853e-07 9.291816e-07 -1.4280556e-06 -0.0065251761 0 22888700 -0.0065251786 -0.0065251786 1.4310867e-07 9.2735712e-07 9.2189867e-07 -1.4199298e-06 -0.0065251786 0 22888800 -0.0065251811 -0.0065251811 1.4099398e-07 9.2015916e-07 9.147483e-07 -1.4119255e-06 -0.0065251811 0 22888900 -0.0065251836 -0.0065251836 1.3892613e-07 9.1309119e-07 9.0772704e-07 -1.4040398e-06 -0.0065251836 0 22888956 -0.006525185 -0.006525185 1.3778811e-07 9.0918862e-07 9.0385027e-07 -1.3996746e-06 -0.006525185 0 Loop time of 43.7794 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652486974654 -0.00652518498908 -0.0065251850139 Force two-norm initial, final = 1.47598e-05 4.98144e-06 Force max component initial, final = 1.311e-05 9.0253e-07 Final line search alpha, max atom move = 1 9.0253e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.071 | 39.071 | 39.071 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0712 | 1.0712 | 1.0712 | 0.0 | 2.45 Output | 0.0031075 | 0.0031075 | 0.0031075 | 0.0 | 0.01 Modify | 0.06741 | 0.06741 | 0.06741 | 0.0 | 0.15 Other | | 3.567 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22888956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22888956 -0.006524757 -0.006524757 0.00064816056 0.00011599159 0.00013124762 0.0016972425 -0.006524757 0 22889000 -0.0065247584 -0.0065247584 1.7764471e-06 -1.4250316e-05 -1.2931681e-05 3.2511339e-05 -0.0065247584 0 22889100 -0.0065247611 -0.0065247611 4.6798994e-07 1.7576836e-06 1.7316205e-06 -2.0853343e-06 -0.0065247611 0 22889200 -0.0065247638 -0.0065247638 4.5645188e-07 1.7343164e-06 1.7047552e-06 -2.0697161e-06 -0.0065247638 0 22889300 -0.0065247665 -0.0065247665 4.4530373e-07 1.7034622e-06 1.6744145e-06 -2.0419655e-06 -0.0065247665 0 22889400 -0.0065247692 -0.0065247692 4.344842e-07 1.6735181e-06 1.6449793e-06 -2.0150448e-06 -0.0065247692 0 22889500 -0.0065247719 -0.0065247719 4.239832e-07 1.6444606e-06 1.6164156e-06 -1.9889266e-06 -0.0065247719 0 22889600 -0.0065247745 -0.0065247745 4.1379094e-07 1.6162594e-06 1.5886936e-06 -1.9635802e-06 -0.0065247745 0 22889700 -0.0065247772 -0.0065247772 4.0389793e-07 1.5888853e-06 1.5617846e-06 -1.9389761e-06 -0.0065247772 0 22889800 -0.0065247798 -0.0065247798 3.9429489e-07 1.5623102e-06 1.5356609e-06 -1.9150863e-06 -0.0065247798 0 22889900 -0.0065247824 -0.0065247824 3.849729e-07 1.5365068e-06 1.5102957e-06 -1.8918838e-06 -0.0065247824 0 22890000 -0.006524785 -0.006524785 3.7592323e-07 1.511449e-06 1.4856636e-06 -1.8693429e-06 -0.006524785 0 22890100 -0.0065247876 -0.0065247876 3.6713745e-07 1.4871117e-06 1.4617395e-06 -1.8474389e-06 -0.0065247876 0 22890200 -0.0065247902 -0.0065247902 3.5860737e-07 1.4634706e-06 1.4384998e-06 -1.8261483e-06 -0.0065247902 0 22890300 -0.0065247927 -0.0065247927 3.5032504e-07 1.4405022e-06 1.4159214e-06 -1.8054485e-06 -0.0065247927 0 22890400 -0.0065247953 -0.0065247953 3.4228275e-07 1.418184e-06 1.3939822e-06 -1.785318e-06 -0.0065247953 0 22890500 -0.0065247979 -0.0065247979 3.3447302e-07 1.3964943e-06 1.3726607e-06 -1.7657359e-06 -0.0065247979 0 22890600 -0.0065248004 -0.0065248004 3.2688864e-07 1.3754121e-06 1.3519364e-06 -1.7466826e-06 -0.0065248004 0 22890700 -0.0065248029 -0.0065248029 3.1952256e-07 1.3549172e-06 1.3317894e-06 -1.728139e-06 -0.0065248029 0 22890800 -0.0065248054 -0.0065248054 3.1236798e-07 1.3349901e-06 1.3122006e-06 -1.7100868e-06 -0.0065248054 0 22890900 -0.0065248079 -0.0065248079 3.0541831e-07 1.3156121e-06 1.2931515e-06 -1.6925087e-06 -0.0065248079 0 22891000 -0.0065248104 -0.0065248104 2.9866718e-07 1.296765e-06 1.2746244e-06 -1.6753879e-06 -0.0065248104 0 22891100 -0.0065248129 -0.0065248129 2.9210838e-07 1.2784314e-06 1.256602e-06 -1.6587083e-06 -0.0065248129 0 22891200 -0.0065248154 -0.0065248154 2.8573592e-07 1.2605945e-06 1.2390678e-06 -1.6424545e-06 -0.0065248154 0 22891300 -0.0065248178 -0.0065248178 2.79544e-07 1.2432379e-06 1.2220059e-06 -1.6266118e-06 -0.0065248178 0 22891400 -0.0065248203 -0.0065248203 2.73527e-07 1.2263461e-06 1.2054008e-06 -1.6111659e-06 -0.0065248203 0 22891500 -0.0065248227 -0.0065248227 2.6767946e-07 1.2099038e-06 1.1892377e-06 -1.5961032e-06 -0.0065248227 0 22891600 -0.0065248252 -0.0065248252 2.6199613e-07 1.1938967e-06 1.1735023e-06 -1.5814106e-06 -0.0065248252 0 22891700 -0.0065248276 -0.0065248276 2.564719e-07 1.1783105e-06 1.1581808e-06 -1.5670756e-06 -0.0065248276 0 22891800 -0.00652483 -0.00652483 2.5110182e-07 1.1631317e-06 1.1432597e-06 -1.553086e-06 -0.00652483 0 22891900 -0.0065248324 -0.0065248324 2.4588111e-07 1.1483473e-06 1.1287264e-06 -1.5394304e-06 -0.0065248324 0 22892000 -0.0065248348 -0.0065248348 2.4080513e-07 1.1339446e-06 1.1145682e-06 -1.5260974e-06 -0.0065248348 0 22892100 -0.0065248372 -0.0065248372 2.3586941e-07 1.1199114e-06 1.1007734e-06 -1.5130765e-06 -0.0065248372 0 22892200 -0.0065248396 -0.0065248396 2.3106961e-07 1.1062359e-06 1.0873302e-06 -1.5003573e-06 -0.0065248396 0 22892300 -0.006524842 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1.896865e-07 9.8684514e-07 9.6996845e-07 -1.3877541e-06 -0.006524863 0 22893300 -0.0065248652 -0.0065248652 1.8613226e-07 9.7643593e-07 9.5973628e-07 -1.3777754e-06 -0.0065248652 0 22893400 -0.0065248675 -0.0065248675 1.8267157e-07 9.6627139e-07 9.4974465e-07 -1.3680013e-06 -0.0065248675 0 22893500 -0.0065248698 -0.0065248698 1.7930159e-07 9.5634406e-07 9.3998622e-07 -1.3584255e-06 -0.0065248698 0 22893600 -0.0065248721 -0.0065248721 1.7601959e-07 9.4664674e-07 9.3045391e-07 -1.3490419e-06 -0.0065248721 0 22893700 -0.0065248743 -0.0065248743 1.728229e-07 9.3717247e-07 9.2114088e-07 -1.3398447e-06 -0.0065248743 0 22893800 -0.0065248766 -0.0065248766 1.6970896e-07 9.2791451e-07 9.1204052e-07 -1.3308282e-06 -0.0065248766 0 22893900 -0.0065248788 -0.0065248788 1.6667528e-07 9.1886639e-07 9.0314644e-07 -1.321987e-06 -0.0065248788 0 22894000 -0.0065248811 -0.0065248811 1.6371946e-07 9.1002181e-07 8.9445246e-07 -1.3133159e-06 -0.0065248811 0 22894100 -0.0065248833 -0.0065248833 1.6083915e-07 9.0137469e-07 8.8595261e-07 -1.3048098e-06 -0.0065248833 0 22894200 -0.0065248855 -0.0065248855 1.5803212e-07 8.9291918e-07 8.7764114e-07 -1.2964639e-06 -0.0065248855 0 22894300 -0.0065248878 -0.0065248878 1.5529618e-07 8.8464961e-07 8.6951246e-07 -1.2882735e-06 -0.0065248878 0 22894400 -0.00652489 -0.00652489 1.5262923e-07 8.765605e-07 8.6156121e-07 -1.280234e-06 -0.00652489 0 22894500 -0.0065248922 -0.0065248922 1.500292e-07 8.6864653e-07 8.5378213e-07 -1.272341e-06 -0.0065248922 0 22894600 -0.0065248944 -0.0065248944 1.4749414e-07 8.609026e-07 8.4617022e-07 -1.2645904e-06 -0.0065248944 0 22894700 -0.0065248966 -0.0065248966 1.4502211e-07 8.5332374e-07 8.3872059e-07 -1.256978e-06 -0.0065248966 0 22894800 -0.0065248987 -0.0065248987 1.4261127e-07 8.4590515e-07 8.3142852e-07 -1.2494999e-06 -0.0065248987 0 22894900 -0.0065249009 -0.0065249009 1.4025983e-07 8.3864224e-07 8.242895e-07 -1.2421523e-06 -0.0065249009 0 22895000 -0.0065249031 -0.0065249031 1.3796604e-07 8.3153048e-07 8.1729909e-07 -1.2349315e-06 -0.0065249031 0 22895100 -0.0065249052 -0.0065249052 1.3572823e-07 8.2456556e-07 8.1045304e-07 -1.2278339e-06 -0.0065249052 0 22895200 -0.0065249074 -0.0065249074 1.3354476e-07 8.177433e-07 8.0374722e-07 -1.2208562e-06 -0.0065249074 0 22895300 -0.0065249095 -0.0065249095 1.3141406e-07 8.1105961e-07 7.9717764e-07 -1.2139951e-06 -0.0065249095 0 22895400 -0.0065249117 -0.0065249117 1.2933463e-07 8.045106e-07 7.9074047e-07 -1.2072472e-06 -0.0065249117 0 22895500 -0.0065249138 -0.0065249138 1.2730493e-07 7.9809244e-07 7.8443194e-07 -1.2006096e-06 -0.0065249138 0 22895600 -0.006524916 -0.006524916 1.2532359e-07 7.9180149e-07 7.7824847e-07 -1.1940792e-06 -0.006524916 0 22895700 -0.0065249181 -0.0065249181 1.233892e-07 7.8563418e-07 7.7218654e-07 -1.1876531e-06 -0.0065249181 0 22895800 -0.0065249202 -0.0065249202 1.215004e-07 7.7958705e-07 7.6624277e-07 -1.1813286e-06 -0.0065249202 0 22895900 -0.0065249223 -0.0065249223 1.1965593e-07 7.7365681e-07 7.6041391e-07 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22898700 -0.006524979 -0.006524979 8.1810675e-08 6.4435351e-07 6.3332789e-07 -1.0322494e-06 -0.006524979 0 22898800 -0.0065249809 -0.0065249809 8.0833861e-08 6.4074664e-07 6.2978309e-07 -1.0280281e-06 -0.0065249809 0 22898900 -0.0065249828 -0.0065249828 7.9876519e-08 6.3719324e-07 6.2629084e-07 -1.0238545e-06 -0.0065249828 0 22898956 -0.0065249839 -0.0065249839 7.9348732e-08 6.3522622e-07 6.2435767e-07 -1.0215377e-06 -0.0065249839 0 Loop time of 43.8568 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652475703638 -0.00652498391206 -0.00652498393137 Force two-norm initial, final = 6.92545e-06 4.39437e-06 Force max component initial, final = 4.50105e-06 7.53968e-07 Final line search alpha, max atom move = 1 7.53968e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0646 | 1.0646 | 1.0646 | 0.0 | 2.43 Output | 0.023554 | 0.023554 | 0.023554 | 0.0 | 0.05 Modify | 0.071767 | 0.071767 | 0.071767 | 0.0 | 0.16 Other | | 3.128 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22898956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22898956 -0.0065253898 -0.0065253898 -0.00061671695 -0.00015810292 -9.8550572e-05 -0.0015934973 -0.0065253898 0 22899000 -0.0065253907 -0.0065253907 -1.4892779e-06 1.2054534e-05 1.62805e-05 -3.2802868e-05 -0.0065253907 0 22899100 -0.0065253926 -0.0065253926 -2.5284828e-07 -1.4995472e-07 -1.377599e-07 -4.7083023e-07 -0.0065253926 0 22899200 -0.0065253945 -0.0065253945 -2.4411398e-07 -1.3209428e-07 -1.3121482e-07 -4.6903284e-07 -0.0065253945 0 22899300 -0.0065253963 -0.0065253963 -2.3572351e-07 -1.1439121e-07 -1.1366962e-07 -4.7910969e-07 -0.0065253963 0 22899400 -0.0065253982 -0.0065253982 -2.2762077e-07 -9.7318762e-08 -9.672016e-08 -4.888234e-07 -0.0065253982 0 22899500 -0.0065254 -0.0065254 -2.1979521e-07 -8.0842838e-08 -8.0362854e-08 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-0.0065255466 0 22908600 -0.006525548 -0.006525548 5.528235e-10 3.3758483e-07 3.3507843e-07 -6.7100479e-07 -0.006525548 0 22908700 -0.0065255495 -0.0065255495 9.6608205e-10 3.377678e-07 3.3526039e-07 -6.7012994e-07 -0.0065255495 0 22908800 -0.0065255509 -0.0065255509 1.3670564e-09 3.3792535e-07 3.3541714e-07 -6.6924133e-07 -0.0065255509 0 22908900 -0.0065255524 -0.0065255524 1.7561321e-09 3.3805836e-07 3.355495e-07 -6.6833947e-07 -0.0065255524 0 22908956 -0.0065255532 -0.0065255532 1.9689463e-09 3.3812242e-07 3.3561327e-07 -6.6782885e-07 -0.0065255532 0 Loop time of 43.7987 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006525389804 -0.00652555318895 -0.00652555320342 Force two-norm initial, final = 6.07434e-06 3.80382e-06 Force max component initial, final = 4.22615e-06 6.55148e-07 Final line search alpha, max atom move = 1 6.55148e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.566 | 39.566 | 39.566 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95021 | 0.95021 | 0.95021 | 0.0 | 2.17 Output | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.01 Modify | 0.071563 | 0.071563 | 0.071563 | 0.0 | 0.16 Other | | 3.208 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22908956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22908956 -0.0065265116 -0.0065265116 -0.0014721585 0.00022835743 -0.00013268649 -0.0045121463 -0.0065265116 0 22909000 -0.0065265132 -0.0065265132 -4.0008348e-06 5.7854536e-05 2.9965878e-05 -9.9822918e-05 -0.0065265132 0 22909100 -0.006526515 -0.006526515 -9.7633806e-07 -1.6905172e-06 -1.8121989e-06 5.7370191e-07 -0.006526515 0 22909200 -0.0065265168 -0.0065265168 -9.4741147e-07 -1.692962e-06 -1.735415e-06 5.8614257e-07 -0.0065265168 0 22909300 -0.0065265185 -0.0065265185 -9.196012e-07 -1.6389984e-06 -1.6798438e-06 5.6003854e-07 -0.0065265185 0 22909400 -0.0065265202 -0.0065265202 -8.9273295e-07 -1.5865714e-06 -1.626065e-06 5.3443757e-07 -0.0065265202 0 22909500 -0.0065265219 -0.0065265219 -8.6677018e-07 -1.5357429e-06 -1.5739259e-06 5.0935831e-07 -0.0065265219 0 22909600 -0.0065265235 -0.0065265235 -8.4167812e-07 -1.4864622e-06 -1.5233742e-06 4.8480207e-07 -0.0065265235 0 22909700 -0.0065265251 -0.0065265251 -8.1742344e-07 -1.4386801e-06 -1.4743592e-06 4.6076897e-07 -0.0065265251 0 22909800 -0.0065265267 -0.0065265267 -7.9397433e-07 -1.3923487e-06 -1.4268322e-06 4.3725798e-07 -0.0065265267 0 22909900 -0.0065265283 -0.0065265283 -7.7130035e-07 -1.3474222e-06 -1.380746e-06 4.1426707e-07 -0.0065265283 0 22910000 -0.0065265299 -0.0065265299 -7.4937237e-07 -1.3038557e-06 -1.3360547e-06 3.9179336e-07 -0.0065265299 0 22910100 -0.0065265314 -0.0065265314 -7.2816252e-07 -1.2616064e-06 -1.2927143e-06 3.6983312e-07 -0.0065265314 0 22910200 -0.0065265329 -0.0065265329 -7.0764409e-07 -1.2206323e-06 -1.2506819e-06 3.4838194e-07 -0.0065265329 0 22910300 -0.0065265344 -0.0065265344 -6.8779151e-07 -1.1808931e-06 -1.2099162e-06 3.2743476e-07 -0.0065265344 0 22910400 -0.0065265359 -0.0065265359 -6.6858032e-07 -1.1423498e-06 -1.1703771e-06 3.0698593e-07 -0.0065265359 0 22910500 -0.0065265374 -0.0065265374 -6.4998705e-07 -1.1049646e-06 -1.1320259e-06 2.8702937e-07 -0.0065265374 0 22910600 -0.0065265388 -0.0065265388 -6.3198919e-07 -1.0687009e-06 -1.0948252e-06 2.6755854e-07 -0.0065265388 0 22910700 -0.0065265403 -0.0065265403 -6.145652e-07 -1.0335235e-06 -1.0587386e-06 2.4856649e-07 -0.0065265403 0 22910800 -0.0065265417 -0.0065265417 -5.976944e-07 -9.99398e-07 -1.0237312e-06 2.3004599e-07 -0.0065265417 0 22910900 -0.0065265431 -0.0065265431 -5.8135694e-07 -9.662914e-07 -9.8976892e-07 2.119895e-07 -0.0065265431 0 22911000 -0.0065265445 -0.0065265445 -5.6553381e-07 -9.3417167e-07 -9.5681903e-07 1.9438928e-07 -0.0065265445 0 22911100 -0.0065265459 -0.0065265459 -5.5020672e-07 -9.0300782e-07 -9.2484971e-07 1.7723738e-07 -0.0065265459 0 22911200 -0.0065265473 -0.0065265473 -5.3535816e-07 -8.7276989e-07 -8.9383026e-07 1.6052568e-07 -0.0065265473 0 22911300 -0.0065265487 -0.0065265487 -5.2097126e-07 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0 22915800 -0.0065266037 -0.0065266037 -1.7065679e-07 -1.2142893e-07 -1.231461e-07 -2.6739534e-07 -0.0065266037 0 22915900 -0.0065266048 -0.0065266048 -1.6684678e-07 -1.1363511e-07 -1.1515399e-07 -2.7175124e-07 -0.0065266048 0 22916000 -0.0065266059 -0.0065266059 -1.6313608e-07 -1.0605254e-07 -1.0737862e-07 -2.7597707e-07 -0.0065266059 0 22916100 -0.0065266071 -0.0065266071 -1.5952174e-07 -9.8675074e-08 -9.9813696e-08 -2.8007645e-07 -0.0065266071 0 22916200 -0.0065266082 -0.0065266082 -1.5600091e-07 -9.1496769e-08 -9.2453107e-08 -2.8405285e-07 -0.0065266082 0 22916300 -0.0065266093 -0.0065266093 -1.5257082e-07 -8.4511849e-08 -8.5290937e-08 -2.8790968e-07 -0.0065266093 0 22916400 -0.0065266104 -0.0065266104 -1.4922881e-07 -7.7714724e-08 -7.8321444e-08 -2.9165025e-07 -0.0065266104 0 22916500 -0.0065266115 -0.0065266115 -1.4597228e-07 -7.1099975e-08 -7.153907e-08 -2.9527779e-07 -0.0065266115 0 22916600 -0.0065266126 -0.0065266126 -1.4279874e-07 -6.466237e-08 -6.4938441e-08 -2.9879541e-07 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-3.2598374e-07 -0.0065266225 0 22917600 -0.0065266236 -0.0065266236 -1.1513111e-07 -8.9824755e-09 -7.8543231e-09 -3.2855652e-07 -0.0065266236 0 22917700 -0.0065266247 -0.0065266247 -1.1272639e-07 -4.1895035e-09 -2.9410556e-09 -3.3104862e-07 -0.0065266247 0 22917800 -0.0065266258 -0.0065266258 -1.1038018e-07 4.780955e-10 1.8435847e-09 -3.3346221e-07 -0.0065266258 0 22917900 -0.0065266269 -0.0065266269 -1.0809082e-07 5.0238326e-09 6.5032126e-09 -3.357995e-07 -0.0065266269 0 22918000 -0.006526628 -0.006526628 -1.0585672e-07 9.4511115e-09 1.10413e-08 -3.3806258e-07 -0.006526628 0 22918100 -0.006526629 -0.006526629 -1.0367633e-07 1.3763238e-08 1.5461253e-08 -3.4025348e-07 -0.006526629 0 22918200 -0.0065266301 -0.0065266301 -1.0154816e-07 1.7963399e-08 1.9766336e-08 -3.4237422e-07 -0.0065266301 0 22918300 -0.0065266312 -0.0065266312 -9.947076e-08 2.2054699e-08 2.3959739e-08 -3.4442672e-07 -0.0065266312 0 22918400 -0.0065266322 -0.0065266322 -9.7442702e-08 2.6040171e-08 2.8044565e-08 -3.4641284e-07 -0.0065266322 0 22918500 -0.0065266333 -0.0065266333 -9.5462636e-08 2.9922714e-08 3.2023803e-08 -3.4833442e-07 -0.0065266333 0 22918600 -0.0065266344 -0.0065266344 -9.3529245e-08 3.3705165e-08 3.5900345e-08 -3.5019324e-07 -0.0065266344 0 22918700 -0.0065266354 -0.0065266354 -9.1641233e-08 3.7390271e-08 3.9677031e-08 -3.51991e-07 -0.0065266354 0 22918800 -0.0065266365 -0.0065266365 -8.9797357e-08 4.0980717e-08 4.3356602e-08 -3.5372939e-07 -0.0065266365 0 22918900 -0.0065266376 -0.0065266376 -8.7996411e-08 4.4479076e-08 4.69417e-08 -3.5541001e-07 -0.0065266376 0 22918956 -0.0065266381 -0.0065266381 -8.7006205e-08 4.6398866e-08 4.8909053e-08 -3.5632654e-07 -0.0065266381 0 Loop time of 43.9829 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652651161957 -0.00652663813398 -0.00652663814454 Force two-norm initial, final = 1.27246e-05 3.24984e-06 Force max component initial, final = 1.19663e-05 5.50857e-07 Final line search alpha, max atom move = 1 5.50857e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.712 | 39.712 | 39.712 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89386 | 0.89386 | 0.89386 | 0.0 | 2.03 Output | 0.043908 | 0.043908 | 0.043908 | 0.0 | 0.10 Modify | 0.047436 | 0.047436 | 0.047436 | 0.0 | 0.11 Other | | 3.285 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22918956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22918956 -0.0065280061 -0.0065280061 -0.0021136365 0.00085577158 -2.9176572e-05 -0.0071675045 -0.0065280061 0 22919000 -0.0065280093 -0.0065280093 -6.0920729e-06 0.00010819045 3.9761491e-05 -0.00016622816 -0.0065280093 0 22919100 -0.0065280117 -0.0065280117 -1.6940686e-06 -2.8812158e-06 -3.33558e-06 1.1345899e-06 -0.0065280117 0 22919200 -0.0065280139 -0.0065280139 -1.6455561e-06 -2.9277279e-06 -3.1844479e-06 1.1755076e-06 -0.0065280139 0 22919300 -0.0065280161 -0.0065280161 -1.5989213e-06 -2.848642e-06 -3.0978711e-06 1.1497493e-06 -0.0065280161 0 22919400 -0.0065280182 -0.0065280182 -1.5538788e-06 -2.7715572e-06 -3.0140129e-06 1.1239338e-06 -0.0065280182 0 22919500 -0.0065280203 -0.0065280203 -1.5103647e-06 -2.69668e-06 -2.9325522e-06 1.0981382e-06 -0.0065280203 0 22919600 -0.0065280223 -0.0065280223 -1.4683182e-06 -2.6239446e-06 -2.8534166e-06 1.0724065e-06 -0.0065280223 0 22919700 -0.0065280242 -0.0065280242 -1.4276814e-06 -2.5532865e-06 -2.7765363e-06 1.0467787e-06 -0.0065280242 0 22919800 -0.0065280261 -0.0065280261 -1.3883989e-06 -2.4846433e-06 -2.7018441e-06 1.0212908e-06 -0.0065280261 0 22919900 -0.006528028 -0.006528028 -1.3504179e-06 -2.4179544e-06 -2.6292745e-06 9.9597512e-07 -0.006528028 0 22920000 -0.0065280297 -0.0065280297 -1.3136881e-06 -2.3531612e-06 -2.558764e-06 9.7086087e-07 -0.0065280297 0 22920100 -0.0065280315 -0.0065280315 -1.2781613e-06 -2.2902069e-06 -2.4902512e-06 9.4597408e-07 -0.0065280315 0 22920200 -0.0065280332 -0.0065280332 -1.2437916e-06 -2.2290363e-06 -2.4236765e-06 9.2133797e-07 -0.0065280332 0 22920300 -0.0065280348 -0.0065280348 -1.210535e-06 -2.169596e-06 -2.3589822e-06 8.9697313e-07 -0.0065280348 0 22920400 -0.0065280364 -0.0065280364 -1.1783496e-06 -2.1118343e-06 -2.2961122e-06 8.7289777e-07 -0.0065280364 0 22920500 -0.006528038 -0.006528038 -1.1471951e-06 -2.0557011e-06 -2.2350122e-06 8.4912789e-07 -0.006528038 0 22920600 -0.0065280395 -0.0065280395 -1.1170333e-06 -2.0011476e-06 -2.1756296e-06 8.2567741e-07 -0.0065280395 0 22920700 -0.006528041 -0.006528041 -1.0878272e-06 -1.9481268e-06 -2.1179132e-06 8.0255844e-07 -0.006528041 0 22920800 -0.0065280425 -0.0065280425 -1.0595418e-06 -1.896593e-06 -2.0618137e-06 7.7978131e-07 -0.0065280425 0 22920900 -0.006528044 -0.006528044 -1.0321434e-06 -1.8465019e-06 -2.007283e-06 7.5735478e-07 -0.006528044 0 22921000 -0.0065280454 -0.0065280454 -1.0055996e-06 -1.7978105e-06 -1.9542746e-06 7.3528615e-07 -0.0065280454 0 22921100 -0.0065280468 -0.0065280468 -9.7987972e-07 -1.7504773e-06 -1.9027433e-06 7.1358143e-07 -0.0065280468 0 22921200 -0.0065280481 -0.0065280481 -9.5495399e-07 -1.704462e-06 -1.8526454e-06 6.9224538e-07 -0.0065280481 0 22921300 -0.0065280494 -0.0065280494 -9.3079407e-07 -1.6597253e-06 -1.8039385e-06 6.7128161e-07 -0.0065280494 0 22921400 -0.0065280508 -0.0065280508 -9.0737273e-07 -1.6162294e-06 -1.7565815e-06 6.5069277e-07 -0.0065280508 0 22921500 -0.006528052 -0.006528052 -8.8466387e-07 -1.5739376e-06 -1.7105345e-06 6.3048058e-07 -0.006528052 0 22921600 -0.0065280533 -0.0065280533 -8.6264243e-07 -1.5328143e-06 -1.6657589e-06 6.1064585e-07 -0.0065280533 0 22921700 -0.0065280546 -0.0065280546 -8.4128439e-07 -1.4928248e-06 -1.6222171e-06 5.9118869e-07 -0.0065280546 0 22921800 -0.0065280558 -0.0065280558 -8.2056667e-07 -1.4539357e-06 -1.5798728e-06 5.7210849e-07 -0.0065280558 0 22921900 -0.006528057 -0.006528057 -8.0046711e-07 -1.4161147e-06 -1.5386907e-06 5.5340402e-07 -0.006528057 0 22922000 -0.0065280582 -0.0065280582 -7.8096443e-07 -1.3793301e-06 -1.4986367e-06 5.3507345e-07 -0.0065280582 0 22922100 -0.0065280594 -0.0065280594 -7.6203821e-07 -1.3435514e-06 -1.4596776e-06 5.1711442e-07 -0.0065280594 0 22922200 -0.0065280605 -0.0065280605 -7.4366879e-07 -1.3087492e-06 -1.4217814e-06 4.995242e-07 -0.0065280605 0 22922300 -0.0065280617 -0.0065280617 -7.258373e-07 -1.2748947e-06 -1.3849167e-06 4.8229957e-07 -0.0065280617 0 22922400 -0.0065280628 -0.0065280628 -7.0852558e-07 -1.2419601e-06 -1.3490535e-06 4.6543694e-07 -0.0065280628 0 22922500 -0.0065280639 -0.0065280639 -6.917162e-07 -1.2099185e-06 -1.3141625e-06 4.4893243e-07 -0.0065280639 0 22922600 -0.006528065 -0.006528065 -6.7539235e-07 -1.1787437e-06 -1.2802151e-06 4.3278183e-07 -0.006528065 0 22922700 -0.0065280661 -0.0065280661 -6.595379e-07 -1.1484104e-06 -1.247184e-06 4.169807e-07 -0.0065280661 0 22922800 -0.0065280672 -0.0065280672 -6.4413731e-07 -1.1188941e-06 -1.2150423e-06 4.0152438e-07 -0.0065280672 0 22922900 -0.0065280683 -0.0065280683 -6.2917563e-07 -1.0901708e-06 -1.1837641e-06 3.8640798e-07 -0.0065280683 0 22923000 -0.0065280693 -0.0065280693 -6.1463845e-07 -1.0622175e-06 -1.1533244e-06 3.7162651e-07 -0.0065280693 0 22923100 -0.0065280704 -0.0065280704 -6.0051191e-07 -1.0350117e-06 -1.1236988e-06 3.5717477e-07 -0.0065280704 0 22923200 -0.0065280714 -0.0065280714 -5.8678267e-07 -1.0085319e-06 -1.0948636e-06 3.4304746e-07 -0.0065280714 0 22923300 -0.0065280724 -0.0065280724 -5.7343787e-07 -9.8275686e-07 -1.066796e-06 3.2923921e-07 -0.0065280724 0 22923400 -0.0065280734 -0.0065280734 -5.6046511e-07 -9.5766622e-07 -1.0394737e-06 3.1574453e-07 -0.0065280734 0 22923500 -0.0065280744 -0.0065280744 -5.4785245e-07 -9.3324015e-07 -1.0128751e-06 3.0255793e-07 -0.0065280744 0 22923600 -0.0065280754 -0.0065280754 -5.355884e-07 -9.0945947e-07 -9.8697951e-07 2.8967378e-07 -0.0065280754 0 22923700 -0.0065280764 -0.0065280764 -5.2366186e-07 -8.8630556e-07 -9.6176651e-07 2.770865e-07 -0.0065280764 0 22923800 -0.0065280774 -0.0065280774 -5.1206211e-07 -8.6376033e-07 -9.3721648e-07 2.6479047e-07 -0.0065280774 0 22923900 -0.0065280784 -0.0065280784 -5.0077888e-07 -8.4180631e-07 -9.1331039e-07 2.5278006e-07 -0.0065280784 0 22924000 -0.0065280793 -0.0065280793 -4.8980218e-07 -8.2042648e-07 -8.9002972e-07 2.4104965e-07 -0.0065280793 0 22924100 -0.0065280803 -0.0065280803 -4.7912245e-07 -7.9960439e-07 -8.6735655e-07 2.295936e-07 -0.0065280803 0 22924200 -0.0065280813 -0.0065280813 -4.6873039e-07 -7.7932405e-07 -8.452735e-07 2.1840638e-07 -0.0065280813 0 22924300 -0.0065280822 -0.0065280822 -4.586171e-07 -7.5956998e-07 -8.2376371e-07 2.0748239e-07 -0.0065280822 0 22924400 -0.0065280831 -0.0065280831 -4.4877393e-07 -7.4032715e-07 -8.028108e-07 1.9681616e-07 -0.0065280831 0 22924500 -0.0065280841 -0.0065280841 -4.3919256e-07 -7.2158098e-07 -7.8239892e-07 1.864022e-07 -0.0065280841 0 22924600 -0.006528085 -0.006528085 -4.2986498e-07 -7.0331735e-07 -7.6251269e-07 1.7623511e-07 -0.006528085 0 22924700 -0.0065280859 -0.0065280859 -4.2078338e-07 -6.8552253e-07 -7.4313716e-07 1.6630954e-07 -0.0065280859 0 22924800 -0.0065280868 -0.0065280868 -4.1194029e-07 -6.6818322e-07 -7.2425786e-07 1.5662021e-07 -0.0065280868 0 22924900 -0.0065280877 -0.0065280877 -4.0332847e-07 -6.5128653e-07 -7.0586074e-07 1.4716186e-07 -0.0065280877 0 22925000 -0.0065280886 -0.0065280886 -3.9494093e-07 -6.3481996e-07 -6.8793219e-07 1.3792937e-07 -0.0065280886 0 22925100 -0.0065280895 -0.0065280895 -3.8677089e-07 -6.1877135e-07 -6.7045897e-07 1.2891766e-07 -0.0065280895 0 22925200 -0.0065280904 -0.0065280904 -3.7881183e-07 -6.0312894e-07 -6.5342826e-07 1.2012171e-07 -0.0065280904 0 22925300 -0.0065280913 -0.0065280913 -3.7105744e-07 -5.878813e-07 -6.3682763e-07 1.1153661e-07 -0.0065280913 0 22925400 -0.0065280922 -0.0065280922 -3.6350163e-07 -5.7301735e-07 -6.2064502e-07 1.0315749e-07 -0.0065280922 0 22925500 -0.0065280931 -0.0065280931 -3.5613846e-07 -5.5852633e-07 -6.0486868e-07 9.4979625e-08 -0.0065280931 0 22925600 -0.006528094 -0.006528094 -3.4896227e-07 -5.4439783e-07 -5.8948728e-07 8.6998295e-08 -0.006528094 0 22925700 -0.0065280948 -0.0065280948 -3.4196755e-07 -5.3062173e-07 -5.7448982e-07 7.9208921e-08 -0.0065280948 0 22925800 -0.0065280957 -0.0065280957 -3.3514892e-07 -5.1718819e-07 -5.5986556e-07 7.1606991e-08 -0.0065280957 0 22925900 -0.0065280966 -0.0065280966 -3.2850126e-07 -5.040877e-07 -5.4560415e-07 6.4188072e-08 -0.0065280966 0 22926000 -0.0065280974 -0.0065280974 -3.2201957e-07 -4.9131102e-07 -5.3169551e-07 5.6947816e-08 -0.0065280974 0 22926100 -0.0065280983 -0.0065280983 -3.1569903e-07 -4.7884918e-07 -5.1812989e-07 4.9881984e-08 -0.0065280983 0 22926200 -0.0065280991 -0.0065280991 -3.0953495e-07 -4.6669346e-07 -5.0489778e-07 4.2986393e-08 -0.0065280991 0 22926300 -0.0065281 -0.0065281 -3.0352282e-07 -4.5483544e-07 -4.9199e-07 3.6256966e-08 -0.0065281 0 22926400 -0.0065281008 -0.0065281008 -2.9765827e-07 -4.432669e-07 -4.7939761e-07 2.9689697e-08 -0.0065281008 0 22926500 -0.0065281017 -0.0065281017 -2.9193706e-07 -4.3197991e-07 -4.6711196e-07 2.3280666e-08 -0.0065281017 0 22926600 -0.0065281025 -0.0065281025 -2.8635511e-07 -4.2096674e-07 -4.5512463e-07 1.702604e-08 -0.0065281025 0 22926700 -0.0065281033 -0.0065281033 -2.8090842e-07 -4.102199e-07 -4.4342745e-07 1.0922089e-08 -0.0065281033 0 22926800 -0.0065281042 -0.0065281042 -2.7559317e-07 -3.9973212e-07 -4.3201252e-07 4.9651359e-09 -0.0065281042 0 22926900 -0.006528105 -0.006528105 -2.7040563e-07 -3.8949634e-07 -4.2087213e-07 -8.4841625e-10 -0.006528105 0 22927000 -0.0065281058 -0.0065281058 -2.6534221e-07 -3.7950572e-07 -4.0999884e-07 -6.5220606e-09 -0.0065281058 0 22927100 -0.0065281066 -0.0065281066 -2.603994e-07 -3.697536e-07 -3.9938538e-07 -1.2059208e-08 -0.0065281066 0 22927200 -0.0065281074 -0.0065281074 -2.5557383e-07 -3.6023353e-07 -3.8902474e-07 -1.7463237e-08 -0.0065281074 0 22927300 -0.0065281083 -0.0065281083 -2.5086224e-07 -3.5093926e-07 -3.7891009e-07 -2.2737384e-08 -0.0065281083 0 22927400 -0.0065281091 -0.0065281091 -2.4626144e-07 -3.4186468e-07 -3.6903478e-07 -2.7884871e-08 -0.0065281091 0 22927500 -0.0065281099 -0.0065281099 -2.4176837e-07 -3.3300391e-07 -3.5939241e-07 -3.2908782e-08 -0.0065281099 0 22927600 -0.0065281107 -0.0065281107 -2.3738004e-07 -3.2435121e-07 -3.4997671e-07 -3.781219e-08 -0.0065281107 0 22927700 -0.0065281115 -0.0065281115 -2.3309355e-07 -3.15901e-07 -3.4078162e-07 -4.259804e-08 -0.0065281115 0 22927800 -0.0065281123 -0.0065281123 -2.2890614e-07 -3.076479e-07 -3.3180125e-07 -4.7269255e-08 -0.0065281123 0 22927900 -0.0065281131 -0.0065281131 -2.2481506e-07 -2.9958665e-07 -3.2302989e-07 -5.1828654e-08 -0.0065281131 0 22928000 -0.0065281139 -0.0065281139 -2.2081772e-07 -2.9171216e-07 -3.1446199e-07 -5.6279015e-08 -0.0065281139 0 22928100 -0.0065281147 -0.0065281147 -2.1691155e-07 -2.8401948e-07 -3.0609216e-07 -6.0623005e-08 -0.0065281147 0 22928200 -0.0065281155 -0.0065281155 -2.1309407e-07 -2.7650379e-07 -2.9791515e-07 -6.4863256e-08 -0.0065281155 0 22928300 -0.0065281163 -0.0065281163 -2.0936289e-07 -2.6916045e-07 -2.8992587e-07 -6.900235e-08 -0.0065281163 0 22928400 -0.0065281171 -0.0065281171 -2.057157e-07 -2.6198492e-07 -2.8211941e-07 -7.3042781e-08 -0.0065281171 0 22928500 -0.0065281178 -0.0065281178 -2.0215024e-07 -2.5497279e-07 -2.7449095e-07 -7.6986971e-08 -0.0065281178 0 22928600 -0.0065281186 -0.0065281186 -1.9866431e-07 -2.4811978e-07 -2.6703584e-07 -8.0837307e-08 -0.0065281186 0 22928700 -0.0065281194 -0.0065281194 -1.9525581e-07 -2.4142176e-07 -2.5974956e-07 -8.4596115e-08 -0.0065281194 0 22928800 -0.0065281202 -0.0065281202 -1.9192268e-07 -2.3487468e-07 -2.5262769e-07 -8.8265657e-08 -0.0065281202 0 22928900 -0.006528121 -0.006528121 -1.8866291e-07 -2.2847463e-07 -2.4566599e-07 -9.1848117e-08 -0.006528121 0 22928956 -0.0065281214 -0.0065281214 -1.8686877e-07 -2.2495341e-07 -2.4183585e-07 -9.3817063e-08 -0.0065281214 0 Loop time of 43.8543 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652800607405 -0.00652812139081 -0.00652812139855 Force two-norm initial, final = 1.97678e-05 2.78231e-06 Force max component initial, final = 1.90061e-05 4.82283e-07 Final line search alpha, max atom move = 1 4.82283e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.829 | 39.829 | 39.829 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0281 | 1.0281 | 1.0281 | 0.0 | 2.34 Output | 0.023568 | 0.023568 | 0.023568 | 0.0 | 0.05 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.26 Other | | 2.862 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22928956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22928956 -0.0065299821 -0.0065299821 -0.0028711046 0.0011431379 -2.3109748e-05 -0.0097333419 -0.0065299821 0 22929000 -0.0065299877 -0.0065299877 -8.368029e-06 0.00014714593 5.5364377e-05 -0.00022761439 -0.0065299877 0 22929100 -0.0065299912 -0.0065299912 -2.4312748e-06 -3.7894779e-06 -4.7884734e-06 1.2841269e-06 -0.0065299912 0 22929200 -0.0065299946 -0.0065299946 -2.3631106e-06 -3.8654331e-06 -4.5896877e-06 1.3657891e-06 -0.0065299946 0 22929300 -0.0065299979 -0.0065299979 -2.2975834e-06 -3.7701596e-06 -4.4759982e-06 1.3534076e-06 -0.0065299979 0 22929400 -0.006530001 -0.006530001 -2.2343088e-06 -3.6771168e-06 -4.3657034e-06 1.3398937e-06 -0.006530001 0 22929500 -0.006530004 -0.006530004 -2.1731943e-06 -3.5866021e-06 -4.2583852e-06 1.3254044e-06 -0.006530004 0 22929600 -0.0065300069 -0.0065300069 -2.114152e-06 -3.4985441e-06 -4.1539589e-06 1.3100469e-06 -0.0065300069 0 22929700 -0.0065300097 -0.0065300097 -2.0570983e-06 -3.4128724e-06 -4.0523431e-06 1.2939206e-06 -0.0065300097 0 22929800 -0.0065300124 -0.0065300124 -2.0019534e-06 -3.3295188e-06 -3.9534588e-06 1.2771174e-06 -0.0065300124 0 22929900 -0.006530015 -0.006530015 -1.9486414e-06 -3.2484171e-06 -3.8572292e-06 1.259722e-06 -0.006530015 0 22930000 -0.0065300175 -0.0065300175 -1.8970899e-06 -3.1695031e-06 -3.7635796e-06 1.2418131e-06 -0.0065300175 0 22930100 -0.0065300199 -0.0065300199 -1.8472297e-06 -3.0927143e-06 -3.6724376e-06 1.2234628e-06 -0.0065300199 0 22930200 -0.0065300223 -0.0065300223 -1.798995e-06 -3.0179903e-06 -3.5837327e-06 1.2047381e-06 -0.0065300223 0 22930300 -0.0065300245 -0.0065300245 -1.7523228e-06 -2.9452722e-06 -3.4973966e-06 1.1857004e-06 -0.0065300245 0 22930400 -0.0065300267 -0.0065300267 -1.7071532e-06 -2.8745031e-06 -3.4133627e-06 1.1664062e-06 -0.0065300267 0 22930500 -0.0065300288 -0.0065300288 -1.6634287e-06 -2.8056275e-06 -3.3315665e-06 1.1469078e-06 -0.0065300288 0 22930600 -0.0065300308 -0.0065300308 -1.6210947e-06 -2.7385918e-06 -3.2519452e-06 1.1272529e-06 -0.0065300308 0 22930700 -0.0065300328 -0.0065300328 -1.5800987e-06 -2.6733437e-06 -3.1744379e-06 1.1074854e-06 -0.0065300328 0 22930800 -0.0065300347 -0.0065300347 -1.5403908e-06 -2.6098327e-06 -3.0989853e-06 1.0876456e-06 -0.0065300347 0 22930900 -0.0065300366 -0.0065300366 -1.501923e-06 -2.5480095e-06 -3.0255298e-06 1.0677703e-06 -0.0065300366 0 22931000 -0.0065300384 -0.0065300384 -1.4646496e-06 -2.4878264e-06 -2.9540156e-06 1.0478932e-06 -0.0065300384 0 22931100 -0.0065300401 -0.0065300401 -1.4285268e-06 -2.4292371e-06 -2.8843883e-06 1.0280449e-06 -0.0065300401 0 22931200 -0.0065300418 -0.0065300418 -1.3935127e-06 -2.3721964e-06 -2.8165951e-06 1.0082535e-06 -0.0065300418 0 22931300 -0.0065300435 -0.0065300435 -1.3595671e-06 -2.3166608e-06 -2.7505848e-06 9.8854445e-07 -0.0065300435 0 22931400 -0.0065300451 -0.0065300451 -1.3266515e-06 -2.2625878e-06 -2.6863075e-06 9.6894074e-07 -0.0065300451 0 22931500 -0.0065300467 -0.0065300467 -1.2947292e-06 -2.2099362e-06 -2.6237148e-06 9.4946328e-07 -0.0065300467 0 22931600 -0.0065300482 -0.0065300482 -1.2637649e-06 -2.1586659e-06 -2.5627597e-06 9.3013092e-07 -0.0065300482 0 22931700 -0.0065300497 -0.0065300497 -1.2337247e-06 -2.1087382e-06 -2.5033965e-06 9.1096065e-07 -0.0065300497 0 22931800 -0.0065300511 -0.0065300511 -1.2045761e-06 -2.0601152e-06 -2.4455807e-06 8.9196766e-07 -0.0065300511 0 22931900 -0.0065300526 -0.0065300526 -1.176288e-06 -2.0127605e-06 -2.3892692e-06 8.7316556e-07 -0.0065300526 0 22932000 -0.0065300539 -0.0065300539 -1.1488307e-06 -1.9666383e-06 -2.3344202e-06 8.5456648e-07 -0.0065300539 0 22932100 -0.0065300553 -0.0065300553 -1.1221753e-06 -1.9217141e-06 -2.2809929e-06 8.3618109e-07 -0.0065300553 0 22932200 -0.0065300566 -0.0065300566 -1.0962944e-06 -1.8779545e-06 -2.2289477e-06 8.1801883e-07 -0.0065300566 0 22932300 -0.0065300579 -0.0065300579 -1.0711617e-06 -1.8353267e-06 -2.1782462e-06 8.0008795e-07 -0.0065300579 0 22932400 -0.0065300592 -0.0065300592 -1.0467516e-06 -1.7937993e-06 -2.128851e-06 7.8239561e-07 -0.0065300592 0 22932500 -0.0065300604 -0.0065300604 -1.0230398e-06 -1.7533413e-06 -2.080726e-06 7.6494794e-07 -0.0065300604 0 22932600 -0.0065300616 -0.0065300616 -1.0000029e-06 -1.7139231e-06 -2.0338358e-06 7.4775016e-07 -0.0065300616 0 22932700 -0.0065300628 -0.0065300628 -9.7761843e-07 -1.6755157e-06 -1.9881462e-06 7.3080659e-07 -0.0065300628 0 22932800 -0.006530064 -0.006530064 -9.5586465e-07 -1.6380908e-06 -1.943624e-06 7.1412082e-07 -0.006530064 0 22932900 -0.0065300651 -0.0065300651 -9.3472074e-07 -1.6016211e-06 -1.9002368e-06 6.9769567e-07 -0.0065300651 0 22933000 -0.0065300663 -0.0065300663 -9.1416671e-07 -1.5660802e-06 -1.8579532e-06 6.815333e-07 -0.0065300663 0 22933100 -0.0065300674 -0.0065300674 -8.9418325e-07 -1.5314422e-06 -1.8167428e-06 6.6563527e-07 -0.0065300674 0 22933200 -0.0065300684 -0.0065300684 -8.7475181e-07 -1.4976821e-06 -1.7765759e-06 6.5000257e-07 -0.0065300684 0 22933300 -0.0065300695 -0.0065300695 -8.5585454e-07 -1.4647756e-06 -1.7374237e-06 6.3463569e-07 -0.0065300695 0 22933400 -0.0065300706 -0.0065300706 -8.3747423e-07 -1.4326991e-06 -1.6992582e-06 6.1953462e-07 -0.0065300706 0 22933500 -0.0065300716 -0.0065300716 -8.1959433e-07 -1.4014296e-06 -1.6620523e-06 6.0469895e-07 -0.0065300716 0 22933600 -0.0065300726 -0.0065300726 -8.0219889e-07 -1.3709449e-06 -1.6257797e-06 5.901279e-07 -0.0065300726 0 22933700 -0.0065300736 -0.0065300736 -7.8527253e-07 -1.3412233e-06 -1.5904146e-06 5.7582026e-07 -0.0065300736 0 22933800 -0.0065300746 -0.0065300746 -7.6880043e-07 -1.3122438e-06 -1.5559321e-06 5.617746e-07 -0.0065300746 0 22933900 -0.0065300755 -0.0065300755 -7.5276834e-07 -1.283986e-06 -1.5223081e-06 5.479891e-07 -0.0065300755 0 22934000 -0.0065300765 -0.0065300765 -7.3716246e-07 -1.2564301e-06 -1.489519e-06 5.3446175e-07 -0.0065300765 0 22934100 -0.0065300774 -0.0065300774 -7.2196953e-07 -1.2295569e-06 -1.457542e-06 5.2119028e-07 -0.0065300774 0 22934200 -0.0065300784 -0.0065300784 -7.0717676e-07 -1.2033475e-06 -1.426355e-06 5.0817223e-07 -0.0065300784 0 22934300 -0.0065300793 -0.0065300793 -6.9277177e-07 -1.177784e-06 -1.3959363e-06 4.9540491e-07 -0.0065300793 0 22934400 -0.0065300802 -0.0065300802 -6.7874267e-07 -1.1528485e-06 -1.366265e-06 4.8288549e-07 -0.0065300802 0 22934500 -0.0065300811 -0.0065300811 -6.6507795e-07 -1.1285241e-06 -1.3373208e-06 4.7061099e-07 -0.0065300811 0 22934600 -0.0065300819 -0.0065300819 -6.5176651e-07 -1.104794e-06 -1.3090839e-06 4.585783e-07 -0.0065300819 0 22934700 -0.0065300828 -0.0065300828 -6.3879764e-07 -1.081642e-06 -1.2815351e-06 4.467842e-07 -0.0065300828 0 22934800 -0.0065300837 -0.0065300837 -6.2616098e-07 -1.0590525e-06 -1.2546558e-06 4.3522536e-07 -0.0065300837 0 22934900 -0.0065300845 -0.0065300845 -6.1384656e-07 -1.0370103e-06 -1.2284278e-06 4.2389838e-07 -0.0065300845 0 22935000 -0.0065300854 -0.0065300854 -6.018447e-07 -1.0155004e-06 -1.2028335e-06 4.1279977e-07 -0.0065300854 0 22935100 -0.0065300862 -0.0065300862 -5.9014611e-07 -9.9450855e-07 -1.1778558e-06 4.0192601e-07 -0.0065300862 0 22935200 -0.006530087 -0.006530087 -5.7874176e-07 -9.740207e-07 -1.1534781e-06 3.9127351e-07 -0.006530087 0 22935300 -0.0065300878 -0.0065300878 -5.6762296e-07 -9.5402325e-07 -1.1296843e-06 3.8083865e-07 -0.0065300878 0 22935400 -0.0065300886 -0.0065300886 -5.5678128e-07 -9.3450304e-07 -1.1064586e-06 3.7061777e-07 -0.0065300886 0 22935500 -0.0065300894 -0.0065300894 -5.4620861e-07 -9.1544723e-07 -1.0837858e-06 3.6060722e-07 -0.0065300894 0 22935600 -0.0065300902 -0.0065300902 -5.3589706e-07 -8.9684336e-07 -1.0616511e-06 3.5080332e-07 -0.0065300902 0 22935700 -0.006530091 -0.006530091 -5.2583905e-07 -8.7867934e-07 -1.0400402e-06 3.4120236e-07 -0.006530091 0 22935800 -0.0065300917 -0.0065300917 -5.1602721e-07 -8.6094341e-07 -1.0189389e-06 3.3180069e-07 -0.0065300917 0 22935900 -0.0065300925 -0.0065300925 -5.0645444e-07 -8.4362414e-07 -9.9833378e-07 3.2259459e-07 -0.0065300925 0 22936000 -0.0065300933 -0.0065300933 -4.9711387e-07 -8.2671045e-07 -9.7821159e-07 3.1358044e-07 -0.0065300933 0 22936100 -0.006530094 -0.006530094 -4.8799881e-07 -8.1019152e-07 -9.585595e-07 3.0475458e-07 -0.006530094 0 22936200 -0.0065300948 -0.0065300948 -4.7910287e-07 -7.9405691e-07 -9.3936507e-07 2.9611338e-07 -0.0065300948 0 22936300 -0.0065300955 -0.0065300955 -4.7041977e-07 -7.7829642e-07 -9.2061614e-07 2.8765326e-07 -0.0065300955 0 22936400 -0.0065300962 -0.0065300962 -4.619435e-07 -7.6290016e-07 -9.0230097e-07 2.7937064e-07 -0.0065300962 0 22936500 -0.0065300969 -0.0065300969 -4.5366822e-07 -7.4785853e-07 -8.8440812e-07 2.7126199e-07 -0.0065300969 0 22936600 -0.0065300977 -0.0065300977 -4.4558827e-07 -7.3316217e-07 -8.6692645e-07 2.6332381e-07 -0.0065300977 0 22936700 -0.0065300984 -0.0065300984 -4.3769817e-07 -7.1880202e-07 -8.4984517e-07 2.5555267e-07 -0.0065300984 0 22936800 -0.0065300991 -0.0065300991 -4.2999264e-07 -7.0476925e-07 -8.3315379e-07 2.4794513e-07 -0.0065300991 0 22936900 -0.0065300998 -0.0065300998 -4.2246652e-07 -6.9105529e-07 -8.1684209e-07 2.4049781e-07 -0.0065300998 0 22937000 -0.0065301005 -0.0065301005 -4.1511487e-07 -6.7765182e-07 -8.0090018e-07 2.332074e-07 -0.0065301005 0 22937100 -0.0065301012 -0.0065301012 -4.0793283e-07 -6.6455073e-07 -7.8531838e-07 2.2607062e-07 -0.0065301012 0 22937200 -0.0065301019 -0.0065301019 -4.0091576e-07 -6.5174415e-07 -7.7008736e-07 2.1908422e-07 -0.0065301019 0 22937300 -0.0065301025 -0.0065301025 -3.9405914e-07 -6.3922447e-07 -7.5519798e-07 2.1224504e-07 -0.0065301025 0 22937400 -0.0065301032 -0.0065301032 -3.8735858e-07 -6.2698421e-07 -7.4064143e-07 2.0554991e-07 -0.0065301032 0 22937500 -0.0065301039 -0.0065301039 -3.8080982e-07 -6.1501617e-07 -7.2640908e-07 1.9899578e-07 -0.0065301039 0 22937600 -0.0065301046 -0.0065301046 -3.7440876e-07 -6.0331331e-07 -7.1249255e-07 1.925796e-07 -0.0065301046 0 22937700 -0.0065301052 -0.0065301052 -3.681514e-07 -5.9186883e-07 -6.9888376e-07 1.8629839e-07 -0.0065301052 0 22937800 -0.0065301059 -0.0065301059 -3.6203387e-07 -5.8067608e-07 -6.8557476e-07 1.8014924e-07 -0.0065301059 0 22937900 -0.0065301065 -0.0065301065 -3.5605242e-07 -5.6972861e-07 -6.725579e-07 1.7412925e-07 -0.0065301065 0 22938000 -0.0065301072 -0.0065301072 -3.5020341e-07 -5.5902015e-07 -6.5982568e-07 1.6823561e-07 -0.0065301072 0 22938100 -0.0065301078 -0.0065301078 -3.4448332e-07 -5.4854461e-07 -6.4737088e-07 1.6246553e-07 -0.0065301078 0 22938200 -0.0065301085 -0.0065301085 -3.3888872e-07 -5.3829606e-07 -6.3518642e-07 1.5681632e-07 -0.0065301085 0 22938300 -0.0065301091 -0.0065301091 -3.3341629e-07 -5.2826874e-07 -6.2326542e-07 1.512853e-07 -0.0065301091 0 22938400 -0.0065301098 -0.0065301098 -3.280628e-07 -5.1845704e-07 -6.1160122e-07 1.4586985e-07 -0.0065301098 0 22938500 -0.0065301104 -0.0065301104 -3.2282516e-07 -5.0885553e-07 -6.0018735e-07 1.4056741e-07 -0.0065301104 0 22938600 -0.006530111 -0.006530111 -3.177003e-07 -4.994589e-07 -5.8901748e-07 1.3537546e-07 -0.006530111 0 22938700 -0.0065301116 -0.0065301116 -3.1268529e-07 -4.9026199e-07 -5.7808545e-07 1.3029158e-07 -0.0065301116 0 22938800 -0.0065301123 -0.0065301123 -3.0777729e-07 -4.8125983e-07 -5.6738534e-07 1.2531331e-07 -0.0065301123 0 22938900 -0.0065301129 -0.0065301129 -3.0297351e-07 -4.7244751e-07 -5.5691133e-07 1.204383e-07 -0.0065301129 0 22938956 -0.0065301132 -0.0065301132 -3.0032791e-07 -4.6759376e-07 -5.5114253e-07 1.1775256e-07 -0.0065301132 0 Loop time of 43.5416 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652998205381 -0.00653011322318 -0.00653011322934 Force two-norm initial, final = 2.66867e-05 2.48067e-06 Force max component initial, final = 2.58054e-05 4.08678e-07 Final line search alpha, max atom move = 1 4.08678e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.268 | 39.268 | 39.268 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99046 | 0.99046 | 0.99046 | 0.0 | 2.27 Output | 0.023577 | 0.023577 | 0.023577 | 0.0 | 0.05 Modify | 0.07963 | 0.07963 | 0.07963 | 0.0 | 0.18 Other | | 3.18 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22938956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22938956 -0.0065324447 -0.0065324447 -0.0035822139 0.0013633299 -2.3692886e-06 -0.012107602 -0.0065324447 0 22939000 -0.0065324533 -0.0065324533 -1.0496799e-05 0.00018208905 7.1963521e-05 -0.00028554296 -0.0065324533 0 22939100 -0.0065324586 -0.0065324586 -3.1491222e-06 -4.316425e-06 -6.1702017e-06 1.03926e-06 -0.0065324586 0 22939200 -0.0065324637 -0.0065324637 -3.0624507e-06 -4.4249498e-06 -5.9344457e-06 1.1720433e-06 -0.0065324637 0 22939300 -0.0065324686 -0.0065324686 -2.9791239e-06 -4.3231554e-06 -5.7977516e-06 1.1835355e-06 -0.0065324686 0 22939400 -0.0065324733 -0.0065324733 -2.898671e-06 -4.2235665e-06 -5.6649338e-06 1.1924873e-06 -0.0065324733 0 22939500 -0.0065324777 -0.0065324777 -2.8209726e-06 -4.1265614e-06 -5.5355017e-06 1.1991452e-06 -0.0065324777 0 22939600 -0.0065324821 -0.0065324821 -2.7459152e-06 -4.03207e-06 -5.409365e-06 1.2036894e-06 -0.0065324821 0 22939700 -0.0065324862 -0.0065324862 -2.6733908e-06 -3.9400232e-06 -5.2864367e-06 1.2062876e-06 -0.0065324862 0 22939800 -0.0065324902 -0.0065324902 -2.6032964e-06 -3.8503538e-06 -5.1666321e-06 1.2070966e-06 -0.0065324902 0 22939900 -0.006532494 -0.006532494 -2.5355342e-06 -3.7629966e-06 -5.0498689e-06 1.2062628e-06 -0.006532494 0 22940000 -0.0065324977 -0.0065324977 -2.4700109e-06 -3.6778883e-06 -4.9360668e-06 1.2039225e-06 -0.0065324977 0 22940100 -0.0065325013 -0.0065325013 -2.4066374e-06 -3.5949674e-06 -4.8251478e-06 1.2002029e-06 -0.0065325013 0 22940200 -0.0065325047 -0.0065325047 -2.3453291e-06 -3.5141743e-06 -4.7170358e-06 1.1952228e-06 -0.0065325047 0 22940300 -0.006532508 -0.006532508 -2.2860051e-06 -3.4354509e-06 -4.611657e-06 1.1890927e-06 -0.006532508 0 22940400 -0.0065325111 -0.0065325111 -2.2285881e-06 -3.3587409e-06 -4.5089391e-06 1.1819155e-06 -0.0065325111 0 22940500 -0.0065325142 -0.0065325142 -2.1730047e-06 -3.2839895e-06 -4.4088121e-06 1.1737874e-06 -0.0065325142 0 22940600 -0.0065325171 -0.0065325171 -2.1191846e-06 -3.2111436e-06 -4.3112077e-06 1.1647976e-06 -0.0065325171 0 22940700 -0.00653252 -0.00653252 -2.0670606e-06 -3.1401515e-06 -4.2160595e-06 1.1550292e-06 -0.00653252 0 22940800 -0.0065325228 -0.0065325228 -2.0165686e-06 -3.0709629e-06 -4.1233026e-06 1.1445596e-06 -0.0065325228 0 22940900 -0.0065325254 -0.0065325254 -1.9676474e-06 -3.003529e-06 -4.032874e-06 1.1334608e-06 -0.0065325254 0 22941000 -0.006532528 -0.006532528 -1.9202384e-06 -2.9378023e-06 -3.9447124e-06 1.1217996e-06 -0.006532528 0 22941100 -0.0065325305 -0.0065325305 -1.8742856e-06 -2.8737369e-06 -3.8587581e-06 1.1096381e-06 -0.0065325305 0 22941200 -0.0065325329 -0.0065325329 -1.8297356e-06 -2.8112877e-06 -3.7749528e-06 1.0970339e-06 -0.0065325329 0 22941300 -0.0065325352 -0.0065325352 -1.7865369e-06 -2.7504113e-06 -3.69324e-06 1.0840405e-06 -0.0065325352 0 22941400 -0.0065325375 -0.0065325375 -1.7446407e-06 -2.6910653e-06 -3.6135644e-06 1.0707076e-06 -0.0065325375 0 22941500 -0.0065325397 -0.0065325397 -1.7039999e-06 -2.6332085e-06 -3.5358724e-06 1.0570812e-06 -0.0065325397 0 22941600 -0.0065325418 -0.0065325418 -1.6645696e-06 -2.5768008e-06 -3.4601118e-06 1.0432037e-06 -0.0065325418 0 22941700 -0.0065325439 -0.0065325439 -1.6263067e-06 -2.5218033e-06 -3.3862316e-06 1.0291147e-06 -0.0065325439 0 22941800 -0.0065325459 -0.0065325459 -1.58917e-06 -2.4681781e-06 -3.3141824e-06 1.0148505e-06 -0.0065325459 0 22941900 -0.0065325478 -0.0065325478 -1.5531199e-06 -2.4158885e-06 -3.2439158e-06 1.0004447e-06 -0.0065325478 0 22942000 -0.0065325497 -0.0065325497 -1.5181184e-06 -2.3648987e-06 -3.175385e-06 9.8592854e-07 -0.0065325497 0 22942100 -0.0065325516 -0.0065325516 -1.4841291e-06 -2.3151738e-06 -3.1085442e-06 9.7133055e-07 -0.0065325516 0 22942200 -0.0065325534 -0.0065325534 -1.4511173e-06 -2.26668e-06 -3.043349e-06 9.5667712e-07 -0.0065325534 0 22942300 -0.0065325551 -0.0065325551 -1.4190493e-06 -2.2193844e-06 -2.979756e-06 9.4199251e-07 -0.0065325551 0 22942400 -0.0065325568 -0.0065325568 -1.387893e-06 -2.1732549e-06 -2.9177231e-06 9.2729903e-07 -0.0065325568 0 22942500 -0.0065325584 -0.0065325584 -1.3576176e-06 -2.1282606e-06 -2.8572092e-06 9.1261711e-07 -0.0065325584 0 22942600 -0.0065325601 -0.0065325601 -1.3281933e-06 -2.0843711e-06 -2.7981744e-06 8.9796551e-07 -0.0065325601 0 22942700 -0.0065325616 -0.0065325616 -1.2995918e-06 -2.0415569e-06 -2.7405799e-06 8.8336136e-07 -0.0065325616 0 22942800 -0.0065325632 -0.0065325632 -1.2717856e-06 -1.9997895e-06 -2.6843876e-06 8.688203e-07 -0.0065325632 0 22942900 -0.0065325646 -0.0065325646 -1.2447485e-06 -1.959041e-06 -2.6295609e-06 8.5435659e-07 -0.0065325646 0 22943000 -0.0065325661 -0.0065325661 -1.218455e-06 -1.9192843e-06 -2.5760639e-06 8.399832e-07 -0.0065325661 0 22943100 -0.0065325675 -0.0065325675 -1.192881e-06 -1.8804932e-06 -2.5238617e-06 8.2571188e-07 -0.0065325675 0 22943200 -0.0065325689 -0.0065325689 -1.168003e-06 -1.842642e-06 -2.4729202e-06 8.1155326e-07 -0.0065325689 0 22943300 -0.0065325703 -0.0065325703 -1.1437984e-06 -1.8057057e-06 -2.4232065e-06 7.9751693e-07 -0.0065325703 0 22943400 -0.0065325716 -0.0065325716 -1.1202457e-06 -1.7696603e-06 -2.3746884e-06 7.836115e-07 -0.0065325716 0 22943500 -0.0065325729 -0.0065325729 -1.097324e-06 -1.7344821e-06 -2.3273345e-06 7.6984468e-07 -0.0065325729 0 22943600 -0.0065325742 -0.0065325742 -1.0750131e-06 -1.7001482e-06 -2.2811144e-06 7.5622335e-07 -0.0065325742 0 22943700 -0.0065325754 -0.0065325754 -1.0532937e-06 -1.6666363e-06 -2.2359984e-06 7.4275359e-07 -0.0065325754 0 22943800 -0.0065325767 -0.0065325767 -1.0321472e-06 -1.6339248e-06 -2.1919577e-06 7.2944081e-07 -0.0065325767 0 22943900 -0.0065325779 -0.0065325779 -1.0115557e-06 -1.6019926e-06 -2.1489642e-06 7.1628967e-07 -0.0065325779 0 22944000 -0.006532579 -0.006532579 -9.9150182e-07 -1.5708192e-06 -2.1069905e-06 7.0330425e-07 -0.006532579 0 22944100 -0.0065325802 -0.0065325802 -9.7196888e-07 -1.5403846e-06 -2.0660101e-06 6.9048806e-07 -0.0065325802 0 22944200 -0.0065325813 -0.0065325813 -9.5294082e-07 -1.5106695e-06 -2.025997e-06 6.7784408e-07 -0.0065325813 0 22944300 -0.0065325824 -0.0065325824 -9.344021e-07 -1.4816549e-06 -1.9869262e-06 6.6537479e-07 -0.0065325824 0 22944400 -0.0065325835 -0.0065325835 -9.1633779e-07 -1.4533226e-06 -1.9487729e-06 6.5308218e-07 -0.0065325835 0 22944500 -0.0065325846 -0.0065325846 -8.9873346e-07 -1.4256547e-06 -1.9115135e-06 6.4096787e-07 -0.0065325846 0 22944600 -0.0065325856 -0.0065325856 -8.8157517e-07 -1.3986338e-06 -1.8751247e-06 6.2903307e-07 -0.0065325856 0 22944700 -0.0065325866 -0.0065325866 -8.6484949e-07 -1.3722431e-06 -1.839584e-06 6.1727863e-07 -0.0065325866 0 22944800 -0.0065325877 -0.0065325877 -8.4854342e-07 -1.3464661e-06 -1.8048692e-06 6.057051e-07 -0.0065325877 0 22944900 -0.0065325887 -0.0065325887 -8.3264446e-07 -1.3212869e-06 -1.7709592e-06 5.9431267e-07 -0.0065325887 0 22945000 -0.0065325896 -0.0065325896 -8.171405e-07 -1.2966899e-06 -1.7378329e-06 5.8310132e-07 -0.0065325896 0 22945100 -0.0065325906 -0.0065325906 -8.0201985e-07 -1.27266e-06 -1.7054703e-06 5.7207073e-07 -0.0065325906 0 22945200 -0.0065325915 -0.0065325915 -7.8727123e-07 -1.2491825e-06 -1.6738516e-06 5.6122037e-07 -0.0065325915 0 22945300 -0.0065325925 -0.0065325925 -7.7288374e-07 -1.2262431e-06 -1.6429576e-06 5.5054947e-07 -0.0065325925 0 22945400 -0.0065325934 -0.0065325934 -7.588468e-07 -1.2038279e-06 -1.6127696e-06 5.4005712e-07 -0.0065325934 0 22945500 -0.0065325943 -0.0065325943 -7.4515027e-07 -1.1819234e-06 -1.5832696e-06 5.2974217e-07 -0.0065325943 0 22945600 -0.0065325952 -0.0065325952 -7.3178428e-07 -1.1605164e-06 -1.5544398e-06 5.1960336e-07 -0.0065325952 0 22945700 -0.006532596 -0.006532596 -7.187393e-07 -1.139594e-06 -1.5262631e-06 5.0963927e-07 -0.006532596 0 22945800 -0.0065325969 -0.0065325969 -7.0600613e-07 -1.119144e-06 -1.4987228e-06 4.9984835e-07 -0.0065325969 0 22945900 -0.0065325978 -0.0065325978 -6.9357586e-07 -1.099154e-06 -1.4718025e-06 4.9022893e-07 -0.0065325978 0 22946000 -0.0065325986 -0.0065325986 -6.8143988e-07 -1.0796124e-06 -1.4454864e-06 4.8077921e-07 -0.0065325986 0 22946100 -0.0065325994 -0.0065325994 -6.6958985e-07 -1.0605077e-06 -1.4197592e-06 4.7149736e-07 -0.0065325994 0 22946200 -0.0065326002 -0.0065326002 -6.5801769e-07 -1.0418287e-06 -1.3946058e-06 4.6238142e-07 -0.0065326002 0 22946300 -0.006532601 -0.006532601 -6.4671561e-07 -1.0235645e-06 -1.3700117e-06 4.5342937e-07 -0.006532601 0 22946400 -0.0065326018 -0.0065326018 -6.3567606e-07 -1.0057047e-06 -1.3459626e-06 4.4463911e-07 -0.0065326018 0 22946500 -0.0065326026 -0.0065326026 -6.2489169e-07 -9.8823892e-07 -1.3224447e-06 4.3600854e-07 -0.0065326026 0 22946600 -0.0065326034 -0.0065326034 -6.1435545e-07 -9.7115718e-07 -1.2994446e-06 4.2753542e-07 -0.0065326034 0 22946700 -0.0065326042 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-0.0065326106 -5.2123184e-07 -8.1944789e-07 -1.0952106e-06 3.5096294e-07 -0.0065326106 0 22947700 -0.0065326113 -0.0065326113 -5.1301621e-07 -8.0600339e-07 -1.0771155e-06 3.4407027e-07 -0.0065326113 0 22947800 -0.006532612 -0.006532612 -5.0497912e-07 -7.9284211e-07 -1.0594025e-06 3.3730726e-07 -0.006532612 0 22947900 -0.0065326127 -0.0065326127 -4.9711585e-07 -7.7995707e-07 -1.0420621e-06 3.3067159e-07 -0.0065326127 0 22948000 -0.0065326133 -0.0065326133 -4.8942182e-07 -7.6734142e-07 -1.025085e-06 3.2416097e-07 -0.0065326133 0 22948100 -0.006532614 -0.006532614 -4.8189262e-07 -7.5498856e-07 -1.0084624e-06 3.1777311e-07 -0.006532614 0 22948200 -0.0065326146 -0.0065326146 -4.7452394e-07 -7.4289201e-07 -9.9218554e-07 3.1150573e-07 -0.0065326146 0 22948300 -0.0065326153 -0.0065326153 -4.6731161e-07 -7.310455e-07 -9.7624593e-07 3.0535661e-07 -0.0065326153 0 22948400 -0.0065326159 -0.0065326159 -4.6025157e-07 -7.1944291e-07 -9.6063534e-07 2.9932352e-07 -0.0065326159 0 22948500 -0.0065326165 -0.0065326165 -4.5333991e-07 -7.0807826e-07 -9.4534573e-07 2.9340427e-07 -0.0065326165 0 22948600 -0.0065326171 -0.0065326171 -4.465728e-07 -6.9694579e-07 -9.3036928e-07 2.8759668e-07 -0.0065326171 0 22948700 -0.0065326177 -0.0065326177 -4.3994656e-07 -6.8603985e-07 -9.156984e-07 2.8189859e-07 -0.0065326177 0 22948800 -0.0065326184 -0.0065326184 -4.3345757e-07 -6.7535495e-07 -9.0132566e-07 2.7630789e-07 -0.0065326184 0 22948900 -0.006532619 -0.006532619 -4.2710235e-07 -6.6488573e-07 -8.8724385e-07 2.7082253e-07 -0.006532619 0 22948956 -0.0065326193 -0.0065326193 -4.2360059e-07 -6.5911523e-07 -8.7948249e-07 2.6779594e-07 -0.0065326193 0 Loop time of 43.7167 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653244465021 -0.00653261929139 -0.00653261929737 Force two-norm initial, final = 3.31445e-05 2.44542e-06 Force max component initial, final = 3.20921e-05 3.59303e-07 Final line search alpha, max atom move = 1 3.59303e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.561 | 39.561 | 39.561 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0507 | 1.0507 | 1.0507 | 0.0 | 2.40 Output | 0.0030766 | 0.0030766 | 0.0030766 | 0.0 | 0.01 Modify | 0.010485 | 0.010485 | 0.010485 | 0.0 | 0.02 Other | | 3.092 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22948956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22948956 -0.0065353985 -0.0065353985 -0.0042403826 0.0015034859 4.0687348e-05 -0.014265321 -0.0065353985 0 22949000 -0.0065354105 -0.0065354105 -1.2429956e-05 0.00021199972 8.999415e-05 -0.00033928374 -0.0065354105 0 22949100 -0.0065354181 -0.0065354181 -3.8184043e-06 -4.4188522e-06 -7.4795677e-06 4.432071e-07 -0.0065354181 0 22949200 -0.0065354254 -0.0065354254 -3.715101e-06 -4.5603359e-06 -7.2189737e-06 6.3400664e-07 -0.0065354254 0 22949300 -0.0065354324 -0.0065354324 -3.6157674e-06 -4.4611916e-06 -7.0630058e-06 6.7689533e-07 -0.0065354324 0 22949400 -0.0065354391 -0.0065354391 -3.519864e-06 -4.3640371e-06 -6.9112252e-06 7.1567021e-07 -0.0065354391 0 22949500 -0.0065354456 -0.0065354456 -3.4272473e-06 -4.2693126e-06 -6.763098e-06 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-5.5801369e-06 9.3275523e-07 -0.0065354937 0 22950500 -0.0065354981 -0.0065354981 -2.6548471e-06 -3.4422452e-06 -5.4639239e-06 9.4162783e-07 -0.0065354981 0 22950600 -0.0065355023 -0.0065355023 -2.5906739e-06 -3.3703261e-06 -5.3504852e-06 9.4878955e-07 -0.0065355023 0 22950700 -0.0065355065 -0.0065355065 -2.5285174e-06 -3.3001653e-06 -5.2397525e-06 9.5436548e-07 -0.0065355065 0 22950800 -0.0065355104 -0.0065355104 -2.4683009e-06 -3.2317166e-06 -5.1316588e-06 9.5847283e-07 -0.0065355104 0 22950900 -0.0065355143 -0.0065355143 -2.4099509e-06 -3.1649351e-06 -5.026139e-06 9.6122143e-07 -0.0065355143 0 22951000 -0.006535518 -0.006535518 -2.3533975e-06 -3.0997773e-06 -4.9231293e-06 9.6271418e-07 -0.006535518 0 22951100 -0.0065355216 -0.0065355216 -2.2985736e-06 -3.0362007e-06 -4.8225676e-06 9.6304743e-07 -0.0065355216 0 22951200 -0.0065355251 -0.0065355251 -2.2454153e-06 -2.9741641e-06 -4.7243934e-06 9.623114e-07 -0.0065355251 0 22951300 -0.0065355284 -0.0065355284 -2.1938614e-06 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-0.0065356408 -0.0065356408 -5.8868287e-07 -8.2889369e-07 -1.3093379e-06 3.7218295e-07 -0.0065356408 0 22958600 -0.0065356416 -0.0065356416 -5.8034943e-07 -8.1706935e-07 -1.2904908e-06 3.6651186e-07 -0.0065356416 0 22958700 -0.0065356423 -0.0065356423 -5.7218495e-07 -8.0547702e-07 -1.272015e-06 3.6093716e-07 -0.0065356423 0 22958800 -0.0065356431 -0.0065356431 -5.6418522e-07 -7.9411126e-07 -1.2539018e-06 3.5545741e-07 -0.0065356431 0 22958900 -0.0065356438 -0.0065356438 -5.5634609e-07 -7.8296677e-07 -1.2361427e-06 3.5007121e-07 -0.0065356438 0 22958956 -0.0065356443 -0.0065356443 -5.5202485e-07 -7.7682058e-07 -1.2263492e-06 3.4709524e-07 -0.0065356443 0 Loop time of 43.7212 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653539847055 -0.0065356442511 -0.00653564425848 Force two-norm initial, final = 3.90371e-05 2.71597e-06 Force max component initial, final = 3.77994e-05 5.30107e-07 Final line search alpha, max atom move = 1 5.30107e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89457 | 0.89457 | 0.89457 | 0.0 | 2.05 Output | 0.044046 | 0.044046 | 0.044046 | 0.0 | 0.10 Modify | 0.047206 | 0.047206 | 0.047206 | 0.0 | 0.11 Other | | 3.295 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22958956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22958956 -0.0065387315 -0.0065387315 -0.0046682407 0.0016015284 0.00024486259 -0.015851113 -0.0065387315 0 22959000 -0.006538863 -0.006538863 -1.4216801e-05 0.00023344984 0.00011276454 -0.00038886478 -0.006538863 0 22959100 -0.0065388733 -0.0065388733 -4.4035783e-06 -4.0755238e-06 -8.6881011e-06 -4.4711001e-07 -0.0065388733 0 22959200 -0.0065388832 -0.0065388832 -4.2863141e-06 -4.2400864e-06 -8.4238257e-06 -1.9503032e-07 -0.0065388832 0 22959300 -0.0065388927 -0.0065388927 -4.1735289e-06 -4.1519116e-06 -8.252256e-06 -1.1641925e-07 -0.0065388927 0 22959400 -0.0065389019 -0.0065389019 -4.0646405e-06 -4.0654061e-06 -8.0850125e-06 -4.3502831e-08 -0.0065389019 0 22959500 -0.0065389107 -0.0065389107 -3.959485e-06 -3.9810249e-06 -7.9215698e-06 2.4139683e-08 -0.0065389107 0 22959600 -0.0065389192 -0.0065389192 -3.8579071e-06 -3.8987108e-06 -7.7618391e-06 8.6828442e-08 -0.0065389192 0 22959700 -0.0065389273 -0.0065389273 -3.7597589e-06 -3.8184069e-06 -7.6057349e-06 1.4486502e-07 -0.0065389273 0 22959800 -0.0065389352 -0.0065389352 -3.6648997e-06 -3.7400586e-06 -7.4531738e-06 1.9853342e-07 -0.0065389352 0 22959900 -0.0065389428 -0.0065389428 -3.5731953e-06 -3.6636127e-06 -7.3040743e-06 2.4810118e-07 -0.0065389428 0 22960000 -0.0065389501 -0.0065389501 -3.4845181e-06 -3.5890179e-06 -7.1583566e-06 2.9382026e-07 -0.0065389501 0 22960100 -0.0065389572 -0.0065389572 -3.3987465e-06 -3.5162246e-06 -7.0159429e-06 3.35928e-07 -0.0065389572 0 22960200 -0.006538964 -0.006538964 -3.3157646e-06 -3.4451844e-06 -6.8767572e-06 3.746479e-07 -0.006538964 0 22960300 -0.0065389705 -0.0065389705 -3.2354618e-06 -3.3758509e-06 -6.7407251e-06 4.1019047e-07 -0.0065389705 0 22960400 -0.0065389769 -0.0065389769 -3.1577328e-06 -3.3081787e-06 -6.6077738e-06 4.4275394e-07 -0.0065389769 0 22960500 -0.006538983 -0.006538983 -3.0824771e-06 -3.2421239e-06 -6.4778323e-06 4.7252496e-07 -0.006538983 0 22960600 -0.006538989 -0.006538989 -3.0095987e-06 -3.1776442e-06 -6.3508313e-06 4.9967933e-07 -0.006538989 0 22960700 -0.0065389947 -0.0065389947 -2.939006e-06 -3.114698e-06 -6.2267027e-06 5.2438257e-07 -0.0065389947 0 22960800 -0.0065390002 -0.0065390002 -2.8706118e-06 -3.0532456e-06 -6.1053801e-06 5.4679048e-07 -0.0065390002 0 22960900 -0.0065390056 -0.0065390056 -2.8043323e-06 -2.9932479e-06 -5.9867988e-06 5.6704977e-07 -0.0065390056 0 22961000 -0.0065390108 -0.0065390108 -2.7400879e-06 -2.9346672e-06 -5.8708952e-06 5.8529856e-07 -0.0065390108 0 22961100 -0.0065390158 -0.0065390158 -2.6778025e-06 -2.8774669e-06 -5.7576073e-06 6.016668e-07 -0.0065390158 0 22961200 -0.0065390207 -0.0065390207 -2.617403e-06 -2.8216114e-06 -5.6468745e-06 6.1627686e-07 -0.0065390207 0 22961300 -0.0065390254 -0.0065390254 -2.5588198e-06 -2.767066e-06 -5.5386374e-06 6.2924389e-07 -0.0065390254 0 22961400 -0.00653903 -0.00653903 -2.5019864e-06 -2.7137973e-06 -5.4328381e-06 6.4067623e-07 -0.00653903 0 22961500 -0.0065390345 -0.0065390345 -2.4468388e-06 -2.6617724e-06 -5.3294199e-06 6.5067583e-07 -0.0065390345 0 22961600 -0.0065390388 -0.0065390388 -2.3933162e-06 -2.6109597e-06 -5.2283274e-06 6.5933857e-07 -0.0065390388 0 22961700 -0.006539043 -0.006539043 -2.34136e-06 -2.5613283e-06 -5.1295064e-06 6.6675471e-07 -0.006539043 0 22961800 -0.006539047 -0.006539047 -2.2909144e-06 -2.5128482e-06 -5.032904e-06 6.7300907e-07 -0.006539047 0 22961900 -0.006539051 -0.006539051 -2.2419257e-06 -2.4654901e-06 -4.9384685e-06 6.7818146e-07 -0.006539051 0 22962000 -0.0065390548 -0.0065390548 -2.1943427e-06 -2.4192257e-06 -4.8461492e-06 6.8234692e-07 -0.0065390548 0 22962100 -0.0065390586 -0.0065390586 -2.148116e-06 -2.3740274e-06 -4.7558966e-06 6.8557598e-07 -0.0065390586 0 22962200 -0.0065390622 -0.0065390622 -2.1031986e-06 -2.3298683e-06 -4.6676625e-06 6.8793493e-07 -0.0065390622 0 22962300 -0.0065390658 -0.0065390658 -2.0595452e-06 -2.2867222e-06 -4.5813996e-06 6.8948609e-07 -0.0065390658 0 22962400 -0.0065390692 -0.0065390692 -2.0171124e-06 -2.2445637e-06 -4.4970616e-06 6.9028803e-07 -0.0065390692 0 22962500 -0.0065390726 -0.0065390726 -1.9758586e-06 -2.203368e-06 -4.4146036e-06 6.9039571e-07 -0.0065390726 0 22962600 -0.0065390758 -0.0065390758 -1.9357439e-06 -2.1631111e-06 -4.3339813e-06 6.8986081e-07 -0.0065390758 0 22962700 -0.006539079 -0.006539079 -1.8967298e-06 -2.1237694e-06 -4.2551517e-06 6.8873186e-07 -0.006539079 0 22962800 -0.0065390821 -0.0065390821 -1.8587795e-06 -2.0853202e-06 -4.1780727e-06 6.8705436e-07 -0.0065390821 0 22962900 -0.0065390851 -0.0065390851 -1.8218577e-06 -2.0477412e-06 -4.1027031e-06 6.848711e-07 -0.0065390851 0 22963000 -0.0065390881 -0.0065390881 -1.7859304e-06 -2.0110106e-06 -4.0290027e-06 6.8222214e-07 -0.0065390881 0 22963100 -0.006539091 -0.006539091 -1.7509649e-06 -1.9751076e-06 -3.9569323e-06 6.7914514e-07 -0.006539091 0 22963200 -0.0065392097 -0.0065392097 -1.8235278e-06 1.7165976e-07 -3.7751477e-06 -1.8670953e-06 -0.0065392097 0 22963300 -0.0065392125 -0.0065392125 -1.7063793e-06 -1.9246246e-06 -3.8659417e-06 6.7142832e-07 -0.0065392125 0 22963400 -0.0065392152 -0.0065392152 -1.6737104e-06 -1.8940943e-06 -3.795669e-06 6.6863196e-07 -0.0065392152 0 22963500 -0.0065392179 -0.0065392179 -1.6418973e-06 -1.8609961e-06 -3.7291144e-06 6.6441864e-07 -0.0065392179 0 22963600 -0.0065392205 -0.0065392205 -1.6109095e-06 -1.8286248e-06 -3.6640225e-06 6.5991881e-07 -0.0065392205 0 22963700 -0.006539339 -0.006539339 -1.6164952e-06 -9.5126077e-07 -3.6760861e-06 -2.2213868e-07 -0.006539339 0 22963800 -0.0065393415 -0.0065393415 -1.5734313e-06 -1.7865409e-06 -3.5852988e-06 6.5154564e-07 -0.0065393415 0 22963900 -0.0065393441 -0.0065393441 -1.5443762e-06 -1.7573992e-06 -3.522675e-06 6.4694571e-07 -0.0065393441 0 22964000 -0.0065393465 -0.0065393465 -1.5160577e-06 -1.7274837e-06 -3.4624386e-06 6.4174931e-07 -0.0065393465 0 22964100 -0.0065393489 -0.0065393489 -1.4884519e-06 -1.6982186e-06 -3.4035068e-06 6.3636974e-07 -0.0065393489 0 22964200 -0.0065393513 -0.0065393513 -1.4615369e-06 -1.6695916e-06 -3.3458457e-06 6.308265e-07 -0.0065393513 0 22964300 -0.0065393536 -0.0065393536 -1.4352918e-06 -1.6415872e-06 -3.2894257e-06 6.2513756e-07 -0.0065393536 0 22964400 -0.0065393559 -0.0065393559 -1.4096961e-06 -1.6141904e-06 -3.2342177e-06 6.1931974e-07 -0.0065393559 0 22964500 -0.0065393581 -0.0065393581 -1.3847303e-06 -1.5873864e-06 -3.1801933e-06 6.1338872e-07 -0.0065393581 0 22964600 -0.0065393602 -0.0065393602 -1.3603755e-06 -1.5611609e-06 -3.1273248e-06 6.073592e-07 -0.0065393602 0 22964700 -0.0065393624 -0.0065393624 -1.3366134e-06 -1.5354999e-06 -3.0755852e-06 6.0124482e-07 -0.0065393624 0 22964800 -0.0065393645 -0.0065393645 -1.3134265e-06 -1.5103899e-06 -3.024948e-06 5.9505834e-07 -0.0065393645 0 22964900 -0.0065393665 -0.0065393665 -1.2907978e-06 -1.4858174e-06 -2.9753875e-06 5.8881166e-07 -0.0065393665 0 22965000 -0.0065393685 -0.0065393685 -1.2687108e-06 -1.4617697e-06 -2.9268785e-06 5.8251581e-07 -0.0065393685 0 22965100 -0.0065393705 -0.0065393705 -1.2471498e-06 -1.4382341e-06 -2.8793962e-06 5.7618108e-07 -0.0065393705 0 22965200 -0.0065393724 -0.0065393724 -1.2260994e-06 -1.4151983e-06 -2.8329168e-06 5.6981704e-07 -0.0065393724 0 22965300 -0.0065393743 -0.0065393743 -1.2055449e-06 -1.3926503e-06 -2.7874168e-06 5.6343257e-07 -0.0065393743 0 22965400 -0.0065393762 -0.0065393762 -1.185472e-06 -1.3705785e-06 -2.7428733e-06 5.570359e-07 -0.0065393762 0 22965500 -0.006539378 -0.006539378 -1.1658669e-06 -1.3489714e-06 -2.6992639e-06 5.5063468e-07 -0.006539378 0 22965600 -0.0065393798 -0.0065393798 -1.1467163e-06 -1.327818e-06 -2.6565668e-06 5.4423596e-07 -0.0065393798 0 22965700 -0.0065393816 -0.0065393816 -1.1280073e-06 -1.3071074e-06 -2.6147607e-06 5.3784628e-07 -0.0065393816 0 22965800 -0.0065393833 -0.0065393833 -1.1097274e-06 -1.2868291e-06 -2.5738248e-06 5.3147169e-07 -0.0065393833 0 22965900 -0.006539385 -0.006539385 -1.0918646e-06 -1.2669728e-06 -2.5337389e-06 5.2511774e-07 -0.006539385 0 22966000 -0.0065393867 -0.0065393867 -1.0744073e-06 -1.2475285e-06 -2.494483e-06 5.1878958e-07 -0.0065393867 0 22966100 -0.0065393884 -0.0065393884 -1.0573441e-06 -1.2284865e-06 -2.4560379e-06 5.1249189e-07 -0.0065393884 0 22966200 -0.00653939 -0.00653939 -1.0406642e-06 -1.2098371e-06 -2.4183846e-06 5.06229e-07 -0.00653939 0 22966300 -0.0065393916 -0.0065393916 -1.024357e-06 -1.1915711e-06 -2.3815048e-06 5.0000489e-07 -0.0065393916 0 22966400 -0.0065393932 -0.0065393932 -1.0084123e-06 -1.1736795e-06 -2.3453805e-06 4.9382316e-07 -0.0065393932 0 22966500 -0.0065393947 -0.0065393947 -9.9282012e-07 -1.1561533e-06 -2.3099941e-06 4.8768712e-07 -0.0065393947 0 22966600 -0.0065393962 -0.0065393962 -9.7757098e-07 -1.1389841e-06 -2.2753286e-06 4.8159976e-07 -0.0065393962 0 22966700 -0.0065393977 -0.0065393977 -9.6265556e-07 -1.1221634e-06 -2.241367e-06 4.7556377e-07 -0.0065393977 0 22966800 -0.0065393992 -0.0065393992 -9.4806489e-07 -1.1056831e-06 -2.2080933e-06 4.6958165e-07 -0.0065393992 0 22966900 -0.0065394007 -0.0065394007 -9.3379026e-07 -1.089535e-06 -2.1754913e-06 4.636556e-07 -0.0065394007 0 22967000 -0.0065394021 -0.0065394021 -9.1982324e-07 -1.0737116e-06 -2.1435457e-06 4.5778756e-07 -0.0065394021 0 22967100 -0.0065394035 -0.0065394035 -9.0615568e-07 -1.0582051e-06 -2.1122412e-06 4.5197933e-07 -0.0065394035 0 22967200 -0.0065394049 -0.0065394049 -8.9277963e-07 -1.0430083e-06 -2.0815631e-06 4.4623245e-07 -0.0065394049 0 22967300 -0.0065394063 -0.0065394063 -8.7968743e-07 -1.0281138e-06 -2.0514968e-06 4.405483e-07 -0.0065394063 0 22967400 -0.0065394076 -0.0065394076 -8.6687162e-07 -1.0135146e-06 -2.0220283e-06 4.3492809e-07 -0.0065394076 0 22967500 -0.006539409 -0.006539409 -8.5432503e-07 -9.9920398e-07 -1.9931439e-06 4.2937284e-07 -0.006539409 0 22967600 -0.0065394103 -0.0065394103 -8.4204063e-07 -9.8517513e-07 -1.9648302e-06 4.2388341e-07 -0.0065394103 0 22967700 -0.0065394116 -0.0065394116 -8.3001164e-07 -9.7142156e-07 -1.9370739e-06 4.1846059e-07 -0.0065394116 0 22967800 -0.0065394128 -0.0065394128 -8.1823149e-07 -9.5793692e-07 -1.9098625e-06 4.1310494e-07 -0.0065394128 0 22967900 -0.0065394141 -0.0065394141 -8.0669378e-07 -9.4471501e-07 -1.8831833e-06 4.0781698e-07 -0.0065394141 0 22968000 -0.0065394153 -0.0065394153 -7.9539233e-07 -9.3174977e-07 -1.8570243e-06 4.0259705e-07 -0.0065394153 0 22968100 -0.0065394166 -0.0065394166 -7.8432113e-07 -9.190353e-07 -1.8313735e-06 3.9744543e-07 -0.0065394166 0 22968200 -0.0065394178 -0.0065394178 -7.7347433e-07 -9.0656587e-07 -1.8062194e-06 3.9236231e-07 -0.0065394178 0 22968300 -0.006539419 -0.006539419 -7.6284628e-07 -8.9433586e-07 -1.7815507e-06 3.873477e-07 -0.006539419 0 22968400 -0.0065394201 -0.0065394201 -7.524315e-07 -8.8233981e-07 -1.7573563e-06 3.8240165e-07 -0.0065394201 0 22968500 -0.0065394213 -0.0065394213 -7.4222462e-07 -8.7057237e-07 -1.7336255e-06 3.7752405e-07 -0.0065394213 0 22968600 -0.0065394225 -0.0065394225 -7.3222048e-07 -8.5902835e-07 -1.7103478e-06 3.7271472e-07 -0.0065394225 0 22968700 -0.0065394236 -0.0065394236 -7.2241404e-07 -8.4770267e-07 -1.6875129e-06 3.6797347e-07 -0.0065394236 0 22968800 -0.0065394247 -0.0065394247 -7.1280043e-07 -8.3659039e-07 -1.6651109e-06 3.6329999e-07 -0.0065394247 0 22968900 -0.0065394258 -0.0065394258 -7.0337488e-07 -8.2568667e-07 -1.6431319e-06 3.5869395e-07 -0.0065394258 0 22968956 -0.0065394264 -0.0065394264 -6.98177e-07 -8.1966992e-07 -1.6310049e-06 3.5614386e-07 -0.0065394264 0 Loop time of 43.6794 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653873151152 -0.00653942641104 -0.00653942642193 Force two-norm initial, final = 4.34401e-05 3.29969e-06 Force max component initial, final = 4.19855e-05 7.47519e-07 Final line search alpha, max atom move = 1 7.47519e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.091 | 39.091 | 39.091 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0421 | 1.0421 | 1.0421 | 0.0 | 2.39 Output | 0.0030596 | 0.0030596 | 0.0030596 | 0.0 | 0.01 Modify | 0.030921 | 0.030921 | 0.030921 | 0.0 | 0.07 Other | | 3.513 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22968956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22968956 -0.0065427079 -0.0065427079 -0.0048963721 0.0020003864 0.00044000364 -0.017129506 -0.0065427079 0 22969000 -0.0065427264 -0.0065427264 -1.4577123e-05 0.00026008079 0.00011872594 -0.0004225381 -0.0065427264 0 22969100 -0.0065427395 -0.0065427395 -4.8144879e-06 -3.1719381e-06 -9.7498699e-06 -1.5216557e-06 -0.0065427395 0 22969200 -0.0065427521 -0.0065427521 -4.6880195e-06 -3.3953788e-06 -9.4543131e-06 -1.2143665e-06 -0.0065427521 0 22969300 -0.0065427643 -0.0065427643 -4.5663662e-06 -3.3264956e-06 -9.2715376e-06 -1.1010653e-06 -0.0065427643 0 22969400 -0.006542776 -0.006542776 -4.4489254e-06 -3.2587628e-06 -9.0932037e-06 -9.948098e-07 -0.006542776 0 22969500 -0.0065427873 -0.0065427873 -4.3355197e-06 -3.1927315e-06 -8.9187153e-06 -8.9511215e-07 -0.0065427873 0 22969600 -0.0065427982 -0.0065427982 -4.2259804e-06 -3.1283523e-06 -8.747988e-06 -8.0160092e-07 -0.0065427982 0 22969700 -0.0065428087 -0.0065428087 -4.1201473e-06 -3.065576e-06 -8.5809405e-06 -7.1392538e-07 -0.0065428087 0 22969800 -0.0065428188 -0.0065428188 -4.0178677e-06 -3.0043553e-06 -8.4174935e-06 -6.3175426e-07 -0.0065428188 0 22969900 -0.0065428286 -0.0065428286 -3.9189962e-06 -2.9446446e-06 -8.2575693e-06 -5.5477466e-07 -0.0065428286 0 22970000 -0.006542838 -0.006542838 -3.8233944e-06 -2.8864003e-06 -8.1010919e-06 -4.8269106e-07 -0.006542838 0 22970100 -0.0065428472 -0.0065428472 -3.7309304e-06 -2.82958e-06 -7.9479868e-06 -4.1522429e-07 -0.0065428472 0 22970200 -0.006542856 -0.006542856 -3.6414784e-06 -2.7741431e-06 -7.7981813e-06 -3.5211068e-07 -0.006542856 0 22970300 -0.0065428646 -0.0065428646 -3.5549185e-06 -2.7200502e-06 -7.6516041e-06 -2.9310116e-07 -0.0065428646 0 22970400 -0.0065428728 -0.0065428728 -3.4711364e-06 -2.6672635e-06 -7.5081853e-06 -2.3796048e-07 -0.0065428728 0 22970500 -0.0065428809 -0.0065428809 -3.3900232e-06 -2.6157464e-06 -7.3678567e-06 -1.8646644e-07 -0.0065428809 0 22970600 -0.0065428886 -0.0065428886 -3.3114747e-06 -2.5654636e-06 -7.2305512e-06 -1.3840914e-07 -0.0065428886 0 22970700 -0.0065428961 -0.0065428961 -3.2353916e-06 -2.5163809e-06 -7.0962035e-06 -9.3590302e-08 -0.0065428961 0 22970800 -0.0065429034 -0.0065429034 -3.1616791e-06 -2.4684654e-06 -6.9647493e-06 -5.1822664e-08 -0.0065429034 0 22970900 -0.0065429105 -0.0065429105 -3.0902467e-06 -2.4216851e-06 -6.8361257e-06 -1.292934e-08 -0.0065429105 0 22971000 -0.0065429173 -0.0065429173 -3.0210079e-06 -2.3760092e-06 -6.7102712e-06 2.3256743e-08 -0.0065429173 0 22971100 -0.006542924 -0.006542924 -2.95388e-06 -2.3314079e-06 -6.5871254e-06 5.6893372e-08 -0.006542924 0 22971200 -0.0065429304 -0.0065429304 -2.888784e-06 -2.2878522e-06 -6.4666294e-06 8.8129592e-08 -0.0065429304 0 22971300 -0.0065429367 -0.0065429367 -2.8256444e-06 -2.2453142e-06 -6.3487252e-06 1.1710616e-07 -0.0065429367 0 22971400 -0.0065429428 -0.0065429428 -2.764389e-06 -2.2037668e-06 -6.2333562e-06 1.4395601e-07 -0.0065429428 0 22971500 -0.0065429487 -0.0065429487 -2.7049487e-06 -2.1631838e-06 -6.1204669e-06 1.6880467e-07 -0.0065429487 0 22971600 -0.0065429544 -0.0065429544 -2.6472573e-06 -2.1235397e-06 -6.0100029e-06 1.9177072e-07 -0.0065429544 0 22971700 -0.00654296 -0.00654296 -2.5912516e-06 -2.0848098e-06 -5.9019111e-06 2.1296608e-07 -0.00654296 0 22971800 -0.0065429655 -0.0065429655 -2.536871e-06 -2.0469703e-06 -5.7961392e-06 2.3249645e-07 -0.0065429655 0 22971900 -0.0065429708 -0.0065429708 -2.4840575e-06 -2.0099979e-06 -5.6926362e-06 2.5046165e-07 -0.0065429708 0 22972000 -0.0065429759 -0.0065429759 -2.4327554e-06 -1.9738701e-06 -5.5913521e-06 2.6695591e-07 -0.0065429759 0 22972100 -0.0065429809 -0.0065429809 -2.3829117e-06 -1.9385653e-06 -5.4922379e-06 2.8206818e-07 -0.0065429809 0 22972200 -0.0065429858 -0.0065429858 -2.3344751e-06 -1.904062e-06 -5.3952457e-06 2.9588244e-07 -0.0065429858 0 22972300 -0.0065429906 -0.0065429906 -2.2873968e-06 -1.8703398e-06 -5.3003286e-06 3.0847798e-07 -0.0065429906 0 22972400 -0.0065429952 -0.0065429952 -2.2416299e-06 -1.8373788e-06 -5.2074404e-06 3.1992959e-07 -0.0065429952 0 22972500 -0.0065429998 -0.0065429998 -2.1971293e-06 -1.8051595e-06 -5.1165364e-06 3.3030789e-07 -0.0065429998 0 22972600 -0.0065430042 -0.0065430042 -2.1538519e-06 -1.773663e-06 -5.0275723e-06 3.3967953e-07 -0.0065430042 0 22972700 -0.0065430085 -0.0065430085 -2.1117563e-06 -1.7428711e-06 -4.9405051e-06 3.4810738e-07 -0.0065430085 0 22972800 -0.0065430127 -0.0065430127 -2.0708026e-06 -1.7127661e-06 -4.8552924e-06 3.5565077e-07 -0.0065430127 0 22972900 -0.0065430168 -0.0065430168 -2.0309526e-06 -1.6833305e-06 -4.7718931e-06 3.6236569e-07 -0.0065430168 0 22973000 -0.0065430209 -0.0065430209 -1.9921698e-06 -1.6545477e-06 -4.6902666e-06 3.683049e-07 -0.0065430209 0 22973100 -0.0065430248 -0.0065430248 -1.9544188e-06 -1.6264012e-06 -4.6103734e-06 3.7351823e-07 -0.0065430248 0 22973200 -0.0065430286 -0.0065430286 -1.9176658e-06 -1.5988753e-06 -4.5321747e-06 3.7805262e-07 -0.0065430286 0 22973300 -0.0065430324 -0.0065430324 -1.8818782e-06 -1.5719544e-06 -4.4556325e-06 3.8195238e-07 -0.0065430324 0 22973400 -0.0065430361 -0.0065430361 -1.8470247e-06 -1.5456236e-06 -4.3807098e-06 3.8525923e-07 -0.0065430361 0 22973500 -0.0065430397 -0.0065430397 -1.8130753e-06 -1.5198682e-06 -4.3073703e-06 3.8801258e-07 -0.0065430397 0 22973600 -0.0065430432 -0.0065430432 -1.780001e-06 -1.4946741e-06 -4.2355784e-06 3.9024947e-07 -0.0065430432 0 22973700 -0.0065430466 -0.0065430466 -1.747774e-06 -1.4700273e-06 -4.1652994e-06 3.920049e-07 -0.0065430466 0 22973800 -0.00654305 -0.00654305 -1.7163674e-06 -1.4459146e-06 -4.0964994e-06 3.933118e-07 -0.00654305 0 22973900 -0.0065430533 -0.0065430533 -1.6857555e-06 -1.4223226e-06 -4.0291449e-06 3.9420119e-07 -0.0065430533 0 22974000 -0.0065430565 -0.0065430565 -1.6559134e-06 -1.3992388e-06 -3.9632036e-06 3.9470234e-07 -0.0065430565 0 22974100 -0.0065430597 -0.0065430597 -1.6268172e-06 -1.3766507e-06 -3.8986436e-06 3.9484273e-07 -0.0065430597 0 22974200 -0.0065430628 -0.0065430628 -1.5984439e-06 -1.3545462e-06 -3.8354338e-06 3.946483e-07 -0.0065430628 0 22974300 -0.0065430659 -0.0065430659 -1.5707713e-06 -1.3329137e-06 -3.7735437e-06 3.9414345e-07 -0.0065430659 0 22974400 -0.0065430688 -0.0065430688 -1.543778e-06 -1.3117415e-06 -3.7129436e-06 3.9335112e-07 -0.0065430688 0 22974500 -0.0065430718 -0.0065430718 -1.5174434e-06 -1.2910187e-06 -3.6536044e-06 3.9229293e-07 -0.0065430718 0 22974600 -0.0065430747 -0.0065430747 -1.4917476e-06 -1.2707343e-06 -3.5954976e-06 3.9098918e-07 -0.0065430747 0 22974700 -0.0065430775 -0.0065430775 -1.4666714e-06 -1.2508778e-06 -3.5385953e-06 3.8945901e-07 -0.0065430775 0 22974800 -0.0065430803 -0.0065430803 -1.4421964e-06 -1.2314389e-06 -3.4828705e-06 3.8772034e-07 -0.0065430803 0 22974900 -0.006543083 -0.006543083 -1.4183047e-06 -1.2124075e-06 -3.4282965e-06 3.8579009e-07 -0.006543083 0 22975000 -0.0065430857 -0.0065430857 -1.3949791e-06 -1.193774e-06 -3.3748473e-06 3.8368411e-07 -0.0065430857 0 22975100 -0.0065430883 -0.0065430883 -1.372203e-06 -1.1755287e-06 -3.3224975e-06 3.8141729e-07 -0.0065430883 0 22975200 -0.0065430909 -0.0065430909 -1.3499603e-06 -1.1576625e-06 -3.2712221e-06 3.7900365e-07 -0.0065430909 0 22975300 -0.0065430934 -0.0065430934 -1.3282357e-06 -1.1401662e-06 -3.2209971e-06 3.7645629e-07 -0.0065430934 0 22975400 -0.0065430959 -0.0065430959 -1.307014e-06 -1.1230311e-06 -3.1717985e-06 3.7378755e-07 -0.0065430959 0 22975500 -0.0065430984 -0.0065430984 -1.286281e-06 -1.1062487e-06 -3.1236033e-06 3.7100898e-07 -0.0065430984 0 22975600 -0.0065431008 -0.0065431008 -1.2660226e-06 -1.0898106e-06 -3.0763887e-06 3.6813143e-07 -0.0065431008 0 22975700 -0.0065431031 -0.0065431031 -1.2462254e-06 -1.0737086e-06 -3.0301326e-06 3.6516505e-07 -0.0065431031 0 22975800 -0.0065431055 -0.0065431055 -1.2268762e-06 -1.0579348e-06 -2.9848133e-06 3.6211933e-07 -0.0065431055 0 22975900 -0.0065431078 -0.0065431078 -1.2079626e-06 -1.0424814e-06 -2.9404096e-06 3.5900318e-07 -0.0065431078 0 22976000 -0.00654311 -0.00654311 -1.1894724e-06 -1.0273411e-06 -2.896901e-06 3.5582494e-07 -0.00654311 0 22976100 -0.0065431123 -0.0065431123 -1.1713937e-06 -1.0125063e-06 -2.8542671e-06 3.525924e-07 -0.0065431123 0 22976200 -0.0065431145 -0.0065431145 -1.1537151e-06 -9.9796996e-07 -2.8124883e-06 3.4931286e-07 -0.0065431145 0 22976300 -0.0065431166 -0.0065431166 -1.1364257e-06 -9.837251e-07 -2.7715452e-06 3.4599309e-07 -0.0065431166 0 22976400 -0.0065431188 -0.0065431188 -1.1195148e-06 -9.6976491e-07 -2.731419e-06 3.4263946e-07 -0.0065431188 0 22976500 -0.0065431208 -0.0065431208 -1.1029721e-06 -9.5608276e-07 -2.6920913e-06 3.392579e-07 -0.0065431208 0 22976600 -0.0065431229 -0.0065431229 -1.0867875e-06 -9.4267219e-07 -2.6535442e-06 3.3585391e-07 -0.0065431229 0 22976700 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22977600 -0.006543142 -0.006543142 -9.4265663e-07 -8.2219214e-07 -2.307329e-06 3.0155128e-07 -0.006543142 0 22977700 -0.0065431438 -0.0065431438 -9.2983587e-07 -8.1138585e-07 -2.2762928e-06 2.9817103e-07 -0.0065431438 0 22977800 -0.0065431455 -0.0065431455 -9.1727523e-07 -8.0078508e-07 -2.2458512e-06 2.9481056e-07 -0.0065431455 0 22977900 -0.0065431472 -0.0065431472 -9.0496805e-07 -7.9038519e-07 -2.2159908e-06 2.9147188e-07 -0.0065431472 0 22978000 -0.0065431489 -0.0065431489 -8.929079e-07 -7.8018162e-07 -2.1866989e-06 2.8815682e-07 -0.0065431489 0 22978100 -0.0065431506 -0.0065431506 -8.8108852e-07 -7.7016993e-07 -2.1579627e-06 2.8486706e-07 -0.0065431506 0 22978200 -0.0065431523 -0.0065431523 -8.6950386e-07 -7.6034583e-07 -2.1297699e-06 2.8160413e-07 -0.0065431523 0 22978300 -0.0065431539 -0.0065431539 -8.5814804e-07 -7.5070508e-07 -2.1021084e-06 2.7836938e-07 -0.0065431539 0 22978400 -0.0065431555 -0.0065431555 -8.4701533e-07 -7.4124356e-07 -2.0749665e-06 2.7516407e-07 -0.0065431555 0 22978500 -0.0065431571 -0.0065431571 -8.3610021e-07 -7.3195728e-07 -2.0483327e-06 2.7198935e-07 -0.0065431571 0 22978600 -0.0065431587 -0.0065431587 -8.2539726e-07 -7.228423e-07 -2.0221957e-06 2.6884621e-07 -0.0065431587 0 22978700 -0.0065431603 -0.0065431603 -8.149013e-07 -7.1389483e-07 -1.9965446e-06 2.6573552e-07 -0.0065431603 0 22978800 -0.0065431618 -0.0065431618 -8.0460721e-07 -7.0511112e-07 -1.9713686e-06 2.6265811e-07 -0.0065431618 0 22978900 -0.0065431633 -0.0065431633 -7.9451009e-07 -6.9648754e-07 -1.9466574e-06 2.5961467e-07 -0.0065431633 0 22978956 -0.0065431642 -0.0065431642 -7.8893995e-07 -6.9172697e-07 -1.9330183e-06 2.579254e-07 -0.0065431642 0 Loop time of 43.8668 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654270793079 -0.00654316415539 -0.00654316417041 Force two-norm initial, final = 4.71317e-05 3.87574e-06 Force max component initial, final = 4.5351e-05 9.13503e-07 Final line search alpha, max atom move = 1 9.13503e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.561 | 39.561 | 39.561 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95311 | 0.95311 | 0.95311 | 0.0 | 2.17 Output | 0.018596 | 0.018596 | 0.018596 | 0.0 | 0.04 Modify | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.06 Other | | 3.307 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22978956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22978956 -0.0065473487 -0.0065473487 -0.0061567076 0.0010480815 0.00015626338 -0.019674468 -0.0065473487 0 22979000 -0.0065473722 -0.0065473722 -1.7090218e-05 0.00026081951 0.00016106765 -0.00047315782 -0.0065473722 0 22979100 -0.0065473887 -0.0065473887 -5.1797584e-06 -1.994344e-06 -1.0710488e-05 -2.8344429e-06 -0.0065473887 0 22979200 -0.0065474046 -0.0065474046 -5.0455443e-06 -2.1993863e-06 -1.0472723e-05 -2.4645238e-06 -0.0065474046 0 22979300 -0.00654742 -0.00654742 -4.9163685e-06 -2.1536293e-06 -1.0281157e-05 -2.3143188e-06 -0.00654742 0 22979400 -0.0065474348 -0.0065474348 -4.7916668e-06 -2.1087153e-06 -1.0093836e-05 -2.1724493e-06 -0.0065474348 0 22979500 -0.0065474492 -0.0065474492 -4.6712514e-06 -2.0650611e-06 -9.9103212e-06 -2.0383718e-06 -0.0065474492 0 22979600 -0.006547463 -0.006547463 -4.5549436e-06 -2.0226228e-06 -9.7305364e-06 -1.9116717e-06 -0.006547463 0 22979700 -0.0065474764 -0.0065474764 -4.4425735e-06 -1.9813573e-06 -9.5544068e-06 -1.7919564e-06 -0.0065474764 0 22979800 -0.0065474894 -0.0065474894 -4.3339792e-06 -1.9412237e-06 -9.3818595e-06 -1.6788544e-06 -0.0065474894 0 22979900 -0.006547502 -0.006547502 -4.2290064e-06 -1.9021826e-06 -9.212823e-06 -1.5720136e-06 -0.006547502 0 22980000 -0.0065475141 -0.0065475141 -4.127508e-06 -1.8641964e-06 -9.0472271e-06 -1.4711006e-06 -0.0065475141 0 22980100 -0.0065475259 -0.0065475259 -4.0293441e-06 -1.8272294e-06 -8.8850032e-06 -1.3757998e-06 -0.0065475259 0 22980200 -0.0065475373 -0.0065475373 -3.9343809e-06 -1.791247e-06 -8.7260837e-06 -1.2858121e-06 -0.0065475373 0 22980300 -0.0065475484 -0.0065475484 -3.8424911e-06 -1.7562164e-06 -8.5704027e-06 -1.2008543e-06 -0.0065475484 0 22980400 -0.0065475591 -0.0065475591 -3.7535532e-06 -1.722106e-06 -8.4178952e-06 -1.1206582e-06 -0.0065475591 0 22980500 -0.0065475695 -0.0065475695 -3.667451e-06 -1.6888857e-06 -8.2684977e-06 -1.0449696e-06 -0.0065475695 0 22980600 -0.0065475796 -0.0065475796 -3.584074e-06 -1.6565265e-06 -8.1221476e-06 -9.7354783e-07 -0.0065475796 0 22980700 -0.0065475894 -0.0065475894 -3.5033163e-06 -1.6250004e-06 -7.9787837e-06 -9.0616483e-07 -0.0065475894 0 22980800 -0.0065475989 -0.0065475989 -3.4250771e-06 -1.594281e-06 -7.8383458e-06 -8.4260461e-07 -0.0065475989 0 22980900 -0.0065476082 -0.0065476082 -3.34926e-06 -1.5643425e-06 -7.700775e-06 -7.8266251e-07 -0.0065476082 0 22981000 -0.0065476172 -0.0065476172 -3.2757728e-06 -1.5351605e-06 -7.5660133e-06 -7.2614467e-07 -0.0065476172 0 22981100 -0.0065476259 -0.0065476259 -3.2045275e-06 -1.5067112e-06 -7.4340038e-06 -6.7286744e-07 -0.0065476259 0 22981200 -0.0065476344 -0.0065476344 -3.1354398e-06 -1.4789719e-06 -7.3046907e-06 -6.2265681e-07 -0.0065476344 0 22981300 -0.0065476427 -0.0065476427 -3.0684294e-06 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-2.5471353e-06 -1.2362102e-06 -6.1482954e-06 -2.5690035e-07 -0.0065477081 0 22982300 -0.0065477145 -0.0065477145 -2.4971628e-06 -1.2150054e-06 -6.0452405e-06 -2.3124257e-07 -0.0065477145 0 22982400 -0.0065477208 -0.0065477208 -2.4485799e-06 -1.1942958e-06 -5.9442875e-06 -2.0715622e-07 -0.0065477208 0 22982500 -0.0065477269 -0.0065477269 -2.4013385e-06 -1.1740675e-06 -5.8453927e-06 -1.8455517e-07 -0.0065477269 0 22982600 -0.0065477329 -0.0065477329 -2.3553926e-06 -1.1543069e-06 -5.7485131e-06 -1.633578e-07 -0.0065477329 0 22982700 -0.0065477387 -0.0065477387 -2.3106982e-06 -1.1350009e-06 -5.6536068e-06 -1.4348682e-07 -0.0065477387 0 22982800 -0.0065477444 -0.0065477444 -2.2672127e-06 -1.1161368e-06 -5.5606323e-06 -1.2486896e-07 -0.0065477444 0 22982900 -0.00654775 -0.00654775 -2.2248956e-06 -1.0977026e-06 -5.4695493e-06 -1.0743491e-07 -0.00654775 0 22983000 -0.0065477555 -0.0065477555 -2.1837077e-06 -1.0796862e-06 -5.3803179e-06 -9.1118973e-08 -0.0065477555 0 22983100 -0.0065477608 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-0.0065478043 -0.0065478043 -1.8263617e-06 -9.201692e-07 -4.5816453e-06 2.2729586e-08 -0.0065478043 0 22984100 -0.0065478087 -0.0065478087 -1.7954127e-06 -9.0607131e-07 -4.5103731e-06 3.0206245e-08 -0.0065478087 0 22984200 -0.006547813 -0.006547813 -1.7652269e-06 -8.9227593e-07 -4.4405326e-06 3.7127675e-08 -0.006547813 0 22984300 -0.0065478172 -0.0065478172 -1.7357808e-06 -8.7877525e-07 -4.3720932e-06 4.3526171e-08 -0.0065478172 0 22984400 -0.0065478214 -0.0065478214 -1.7070515e-06 -8.6556174e-07 -4.3050251e-06 4.9432243e-08 -0.0065478214 0 22984500 -0.0065478254 -0.0065478254 -1.6790173e-06 -8.5262803e-07 -4.2392987e-06 5.4874792e-08 -0.0065478254 0 22984600 -0.0065478294 -0.0065478294 -1.6516571e-06 -8.3996705e-07 -4.1748853e-06 5.9881163e-08 -0.0065478294 0 22984700 -0.0065478334 -0.0065478334 -1.6249505e-06 -8.2757187e-07 -4.1117568e-06 6.4477225e-08 -0.0065478334 0 22984800 -0.0065478372 -0.0065478372 -1.598878e-06 -8.154358e-07 -4.0498855e-06 6.868744e-08 -0.0065478372 0 22984900 -0.006547841 -0.006547841 -1.5734206e-06 -8.0355233e-07 -3.9892444e-06 7.2534929e-08 -0.006547841 0 22985000 -0.0065478448 -0.0065478448 -1.5485602e-06 -7.9191514e-07 -3.9298071e-06 7.604162e-08 -0.0065478448 0 22985100 -0.0065478484 -0.0065478484 -1.5242792e-06 -7.805181e-07 -3.8715475e-06 7.9228171e-08 -0.0065478484 0 22985200 -0.0065478521 -0.0065478521 -1.5005605e-06 -7.6935526e-07 -3.8144404e-06 8.2114173e-08 -0.0065478521 0 22985300 -0.0065478556 -0.0065478556 -1.4773879e-06 -7.5842083e-07 -3.7584609e-06 8.4718127e-08 -0.0065478556 0 22985400 -0.0065478591 -0.0065478591 -1.4547455e-06 -7.4770918e-07 -3.7035847e-06 8.7057528e-08 -0.0065478591 0 22985500 -0.0065478626 -0.0065478626 -1.432618e-06 -7.3721486e-07 -3.649788e-06 8.9148904e-08 -0.0065478626 0 22985600 -0.006547866 -0.006547866 -1.4109907e-06 -7.2693254e-07 -3.5970475e-06 9.1007865e-08 -0.006547866 0 22985700 -0.0065478693 -0.0065478693 -1.3898494e-06 -7.1685708e-07 -3.5453403e-06 9.2649173e-08 -0.0065478693 0 22985800 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22988500 -0.0065479463 -0.0065479463 -9.4983789e-07 -5.0162218e-07 -2.4383178e-06 9.0426317e-08 -0.0065479463 0 22988600 -0.0065479486 -0.0065479486 -9.3828185e-07 -4.9582611e-07 -2.4085742e-06 8.9554728e-08 -0.0065479486 0 22988700 -0.0065479508 -0.0065479508 -9.2694432e-07 -4.9013255e-07 -2.3793683e-06 8.8667867e-08 -0.0065479508 0 22988800 -0.0065479531 -0.0065479531 -9.1581998e-07 -4.8453927e-07 -2.3506887e-06 8.7767994e-08 -0.0065479531 0 22988900 -0.0065479553 -0.0065479553 -9.0490366e-07 -4.7904404e-07 -2.3225241e-06 8.6857197e-08 -0.0065479553 0 22988956 -0.0065479565 -0.0065479565 -8.9887951e-07 -4.7600875e-07 -2.3069729e-06 8.6343103e-08 -0.0065479565 0 Loop time of 43.5567 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654734874293 -0.00654795648793 -0.00654795650973 Force two-norm initial, final = 5.3742e-05 4.66911e-06 Force max component initial, final = 5.20652e-05 1.11627e-06 Final line search alpha, max atom move = 1 1.11627e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.867 | 38.867 | 38.867 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.178 | 1.178 | 1.178 | 0.0 | 2.70 Output | 0.0032008 | 0.0032008 | 0.0032008 | 0.0 | 0.01 Modify | 0.05141 | 0.05141 | 0.05141 | 0.0 | 0.12 Other | | 3.457 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22988956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22988956 -0.0065521493 -0.0065521493 -0.006068447 0.0008211283 0.00065729343 -0.019683763 -0.0065521493 0 22989000 -0.0065521739 -0.0065521739 -1.6706525e-05 0.00024116149 0.00018971082 -0.00048099189 -0.0065521739 0 22989100 -0.0065521928 -0.0065521928 -5.1623122e-06 -4.3686559e-07 -1.1103307e-05 -3.9467645e-06 -0.0065521928 0 22989200 -0.0065522111 -0.0065522111 -5.0294399e-06 -6.0844043e-07 -1.0932847e-05 -3.5470324e-06 -0.0065522111 0 22989300 -0.0065522287 -0.0065522287 -4.9015121e-06 -5.9010034e-07 -1.0740508e-05 -3.373928e-06 -0.0065522287 0 22989400 -0.0065522458 -0.0065522458 -4.77806e-06 -5.7230748e-07 -1.0552114e-05 -3.2097583e-06 -0.0065522458 0 22989500 -0.0065522624 -0.0065522624 -4.6588947e-06 -5.5530982e-07 -1.036741e-05 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-2.7174233e-06 -1.7483628e-07 -0.0065528643 0 22998500 -0.0065528673 -0.0065528673 -9.9794858e-07 -1.3543369e-07 -2.6853467e-06 -1.7306537e-07 -0.0065528673 0 22998600 -0.0065528703 -0.0065528703 -9.8650458e-07 -1.3431576e-07 -2.6538401e-06 -1.7135785e-07 -0.0065528703 0 22998700 -0.0065528733 -0.0065528733 -9.7527224e-07 -1.3321485e-07 -2.6228917e-06 -1.6971019e-07 -0.0065528733 0 22998800 -0.0065528762 -0.0065528762 -9.6424641e-07 -1.3213048e-07 -2.5924897e-06 -1.6811903e-07 -0.0065528762 0 22998900 -0.0065528791 -0.0065528791 -9.534221e-07 -1.3106221e-07 -2.5626229e-06 -1.6658122e-07 -0.0065528791 0 22998956 -0.0065528807 -0.0065528807 -9.474467e-07 -1.3047085e-07 -2.546127e-06 -1.6574222e-07 -0.0065528807 0 Loop time of 43.5835 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655214927805 -0.00655288067239 -0.0065528807011 Force two-norm initial, final = 5.39625e-05 5.35755e-06 Force max component initial, final = 5.20614e-05 1.27381e-06 Final line search alpha, max atom move = 1 1.27381e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.6 | 39.6 | 39.6 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99055 | 0.99055 | 0.99055 | 0.0 | 2.27 Output | 0.0032051 | 0.0032051 | 0.0032051 | 0.0 | 0.01 Modify | 0.088085 | 0.088085 | 0.088085 | 0.0 | 0.20 Other | | 2.902 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22998956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22998956 -0.006557152 -0.006557152 -0.0060796814 0.00023418736 0.0010615867 -0.019534818 -0.006557152 0 22999000 -0.0065571769 -0.0065571769 -1.6153116e-05 0.00020657928 0.00022464353 -0.00047968216 -0.0065571769 0 22999100 -0.0065571973 -0.0065571973 -4.8459156e-06 1.1744241e-06 -1.0887232e-05 -4.8249393e-06 -0.0065571973 0 22999200 -0.006557217 -0.006557217 -4.721803e-06 1.0680974e-06 -1.0818788e-05 -4.4147187e-06 -0.006557217 0 22999300 -0.0065572361 -0.0065572361 -4.6022524e-06 1.0591602e-06 -1.0633954e-05 -4.2319635e-06 -0.0065572361 0 22999400 -0.0065572546 -0.0065572546 -4.4869454e-06 1.0498754e-06 -1.0452596e-05 -4.0581153e-06 -0.0065572546 0 22999500 -0.0065572726 -0.0065572726 -4.3757015e-06 1.0402449e-06 -1.0274715e-05 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-0.006557964 -0.006557964 -9.9214174e-07 2.8746394e-07 -2.7769246e-06 -4.8696455e-07 -0.006557964 0 23008600 -0.0065579677 -0.0065579677 -9.8153494e-07 2.8355833e-07 -2.7455228e-06 -4.8264031e-07 -0.0065579677 0 23008700 -0.0065579713 -0.0065579713 -9.7111952e-07 2.7972416e-07 -2.7146681e-06 -4.7841465e-07 -0.0065579713 0 23008800 -0.0065579749 -0.0065579749 -9.6089079e-07 2.7596012e-07 -2.684349e-06 -4.7428345e-07 -0.0065579749 0 23008900 -0.0065579785 -0.0065579785 -9.5084423e-07 2.722649e-07 -2.6545548e-06 -4.702428e-07 -0.0065579785 0 23008956 -0.0065579805 -0.0065579805 -9.4529609e-07 2.7022517e-07 -2.6380952e-06 -4.6801821e-07 -0.0065579805 0 Loop time of 43.6741 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065571519555 -0.00655798044703 -0.00655798048241 Force two-norm initial, final = 5.3695e-05 5.94827e-06 Force max component initial, final = 5.16396e-05 1.39715e-06 Final line search alpha, max atom move = 1 1.39715e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.226 | 39.226 | 39.226 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0806 | 1.0806 | 1.0806 | 0.0 | 2.47 Output | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.10 Modify | 0.030893 | 0.030893 | 0.030893 | 0.0 | 0.07 Other | | 3.293 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23008956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23008956 -0.0065617745 -0.0065617745 -0.0052799607 -0.00018288729 0.002065754 -0.017722749 -0.0065617745 0 23009000 -0.0065618546 -0.0065618546 -1.3922434e-05 0.00014068512 0.00026215298 -0.00044460541 -0.0065618546 0 23009100 -0.0065618743 -0.0065618743 -4.1334575e-06 2.4141645e-06 -9.6843436e-06 -5.1301934e-06 -0.0065618743 0 23009200 -0.0065619514 -0.0065619514 -5.2326784e-05 -4.75265e-05 -8.9517648e-05 -1.9936205e-05 -0.0065619514 0 23009300 -0.0065619701 -0.0065619701 -3.9363439e-06 2.4346896e-06 -9.6758081e-06 -4.567913e-06 -0.0065619701 0 23009400 -0.0065619882 -0.0065619882 -3.8381221e-06 2.3721046e-06 -9.4676402e-06 -4.4188307e-06 -0.0065619882 0 23009500 -0.0065620058 -0.0065620058 -3.7434949e-06 2.3404063e-06 -9.3081507e-06 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0 23018500 -0.0065629643 -0.0065629643 -9.2478671e-07 6.545273e-07 -2.6319318e-06 -7.9695564e-07 -0.0065629643 0 23018600 -0.0065629685 -0.0065629685 -9.1574612e-07 6.4655632e-07 -2.6033028e-06 -7.9049193e-07 -0.0065629685 0 23018700 -0.0065629726 -0.0065629726 -9.0686336e-07 6.3872675e-07 -2.5751661e-06 -7.8415078e-07 -0.0065629726 0 23018800 -0.0065629767 -0.0065629767 -8.9813457e-07 6.3103586e-07 -2.5475117e-06 -7.7792787e-07 -0.0065629767 0 23018900 -0.0065629808 -0.0065629808 -8.8955597e-07 6.2348101e-07 -2.5203298e-06 -7.7181909e-07 -0.0065629808 0 23018956 -0.0065629831 -0.0065629831 -8.8481621e-07 6.1930873e-07 -2.5053108e-06 -7.6844656e-07 -0.0065629831 0 Loop time of 43.4053 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656177445894 -0.00656298301451 -0.0065629830549 Force two-norm initial, final = 4.92331e-05 6.3548e-06 Force max component initial, final = 4.68245e-05 1.46776e-06 Final line search alpha, max atom move = 1 1.46776e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.899 | 38.899 | 38.899 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0306 | 1.0306 | 1.0306 | 0.0 | 2.37 Output | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 0.01 Modify | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.12 Other | | 3.421 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23018956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23018956 -0.0065663826 -0.0065663826 -0.0046442388 -0.0011969547 0.0027528223 -0.015488584 -0.0065663826 0 23019000 -0.0065664009 -0.0065664009 -1.1433985e-05 4.977851e-05 0.00030651119 -0.00039059166 -0.0065664009 0 23019100 -0.0065664183 -0.0065664183 -3.1963929e-06 2.8212814e-06 -7.5744316e-06 -4.8360286e-06 -0.0065664183 0 23019200 -0.0065664352 -0.0065664352 -3.116638e-06 3.0293363e-06 -7.865625e-06 -4.5136253e-06 -0.0065664352 0 23019300 -0.0065664517 -0.0065664517 -3.039625e-06 2.9866624e-06 -7.7333681e-06 -4.3721692e-06 -0.0065664517 0 23019400 -0.0065664677 -0.0065664677 -2.9654826e-06 2.9434758e-06 -7.6028407e-06 -4.237083e-06 -0.0065664677 0 23019500 -0.0065664833 -0.0065664833 -2.8940849e-06 2.9006759e-06 -7.4749263e-06 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-8.5131305e-07 9.0203012e-07 -2.3755275e-06 -1.0804418e-06 -0.0065671237 0 23027700 -0.0065671283 -0.0065671283 -8.4343011e-07 8.9100133e-07 -2.3494153e-06 -1.0718764e-06 -0.0065671283 0 23027800 -0.0065671328 -0.0065671328 -8.3568735e-07 8.801709e-07 -2.3237626e-06 -1.0634704e-06 -0.0065671328 0 23027900 -0.0065671373 -0.0065671373 -8.2808113e-07 8.6953493e-07 -2.2985599e-06 -1.0552185e-06 -0.0065671373 0 23028000 -0.0065671417 -0.0065671417 -8.2060787e-07 8.5908962e-07 -2.2737977e-06 -1.0471155e-06 -0.0065671417 0 23028100 -0.0065671461 -0.0065671461 -8.1326415e-07 8.4883124e-07 -2.2494671e-06 -1.0391566e-06 -0.0065671461 0 23028200 -0.0065671505 -0.0065671505 -8.0604665e-07 8.3875612e-07 -2.225559e-06 -1.0313371e-06 -0.0065671505 0 23028300 -0.0065671548 -0.0065671548 -7.9895215e-07 8.2886066e-07 -2.2020647e-06 -1.0236525e-06 -0.0065671548 0 23028400 -0.0065671591 -0.0065671591 -7.9197756e-07 8.1914131e-07 -2.1789756e-06 -1.0160984e-06 -0.0065671591 0 23028500 -0.0065671634 -0.0065671634 -7.8511985e-07 8.0959461e-07 -2.1562833e-06 -1.0086708e-06 -0.0065671634 0 23028600 -0.0065671676 -0.0065671676 -7.7837611e-07 8.0021714e-07 -2.1339797e-06 -1.0013657e-06 -0.0065671676 0 23028700 -0.0065671718 -0.0065671718 -7.7174352e-07 7.9100556e-07 -2.1120568e-06 -9.9417937e-07 -0.0065671718 0 23028800 -0.006567176 -0.006567176 -7.6521937e-07 7.8195658e-07 -2.0905066e-06 -9.8710805e-07 -0.006567176 0 23028900 -0.0065671801 -0.0065671801 -7.5880098e-07 7.7306698e-07 -2.0693216e-06 -9.8014833e-07 -0.0065671801 0 23028956 -0.0065671824 -0.0065671824 -7.5525194e-07 7.6815723e-07 -2.0576147e-06 -9.7629836e-07 -0.0065671824 0 Loop time of 43.4755 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656638256733 -0.00656718240549 -0.00656718244657 Force two-norm initial, final = 4.3745e-05 6.40951e-06 Force max component initial, final = 4.09015e-05 1.44042e-06 Final line search alpha, max atom move = 1 1.44042e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.177 | 39.177 | 39.177 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0443 | 1.0443 | 1.0443 | 0.0 | 2.40 Output | 0.064419 | 0.064419 | 0.064419 | 0.0 | 0.15 Modify | 0.026815 | 0.026815 | 0.026815 | 0.0 | 0.06 Other | | 3.163 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23028956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23028956 -0.0065700856 -0.0065700856 -0.0039303468 -0.0027196547 0.0035485537 -0.012619939 -0.0065700856 0 23029000 -0.0065700993 -0.0065700993 -8.9421549e-06 -7.7043086e-05 0.00036370703 -0.00031349041 -0.0065700993 0 23029100 -0.0065701126 -0.0065701126 -2.1565926e-06 2.0718113e-06 -4.6417191e-06 -3.8998699e-06 -0.0065701126 0 23029200 -0.0065701256 -0.0065701256 -2.1062507e-06 2.5599374e-06 -5.214676e-06 -3.6640134e-06 -0.0065701256 0 23029300 -0.0065701382 -0.0065701382 -2.0573652e-06 2.5221578e-06 -5.1273104e-06 -3.5669429e-06 -0.0065701382 0 23029400 -0.0065701505 -0.0065701505 -2.0103409e-06 2.4832587e-06 -5.0402078e-06 -3.4740737e-06 -0.0065701505 0 23029500 -0.0065701626 -0.0065701626 -1.9650947e-06 2.4448514e-06 -4.954954e-06 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23038500 -0.0065708565 -0.0065708565 -6.3048065e-07 6.8737646e-07 -1.5059179e-06 -1.0729005e-06 -0.0065708565 0 23038600 -0.0065708605 -0.0065708605 -6.2591785e-07 6.7970776e-07 -1.4914134e-06 -1.0660479e-06 -0.0065708605 0 23038700 -0.0065708644 -0.0065708644 -6.214232e-07 6.7217559e-07 -1.4771536e-06 -1.0592916e-06 -0.0065708644 0 23038800 -0.0065708683 -0.0065708683 -6.1699507e-07 6.6477717e-07 -1.4631333e-06 -1.0526291e-06 -0.0065708683 0 23038900 -0.0065708722 -0.0065708722 -6.1263188e-07 6.5750975e-07 -1.4493476e-06 -1.0460578e-06 -0.0065708722 0 23038956 -0.0065708744 -0.0065708744 -6.1021628e-07 6.5349622e-07 -1.4417282e-06 -1.0424169e-06 -0.0065708744 0 Loop time of 43.4303 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657008564131 -0.00657087432929 -0.00657087436791 Force two-norm initial, final = 3.72096e-05 6.21437e-06 Force max component initial, final = 3.3313e-05 1.3479e-06 Final line search alpha, max atom move = 1 1.3479e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.466 | 39.466 | 39.466 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88064 | 0.88064 | 0.88064 | 0.0 | 2.03 Output | 0.037344 | 0.037344 | 0.037344 | 0.0 | 0.09 Modify | 0.071658 | 0.071658 | 0.071658 | 0.0 | 0.16 Other | | 2.975 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23038956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23038956 -0.0065727538 -0.0065727538 -0.0025130908 -0.0038491443 0.004444117 -0.0081342449 -0.0065727538 0 23039000 -0.0065727623 -0.0065727623 -5.44686e-06 -0.00021060191 0.0003964306 -0.00020216927 -0.0065727623 0 23039100 -0.0065727706 -0.0065727706 -1.2177574e-06 5.0403638e-07 -1.6384057e-06 -2.5189029e-06 -0.0065727706 0 23039200 -0.0065727787 -0.0065727787 -1.1946297e-06 1.273406e-06 -2.4707187e-06 -2.3865764e-06 -0.0065727787 0 23039300 -0.0065727867 -0.0065727867 -1.1717692e-06 1.2545548e-06 -2.4313711e-06 -2.3384915e-06 -0.0065727867 0 23039400 -0.0065727945 -0.0065727945 -1.1497699e-06 1.2337451e-06 -2.3906924e-06 -2.2923623e-06 -0.0065727945 0 23039500 -0.0065728022 -0.0065728022 -1.128593e-06 1.2132595e-06 -2.3509416e-06 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-0.0065730945 -5.9389008e-07 5.1774996e-07 -1.1101356e-06 -1.1892845e-06 -0.0065730945 0 23045000 -0.0065730986 -0.0065730986 -5.8930191e-07 5.105697e-07 -1.0977957e-06 -1.1806797e-06 -0.0065730986 0 23045100 -0.0065731026 -0.0065731026 -5.8479899e-07 5.0353067e-07 -1.085691e-06 -1.1722367e-06 -0.0065731026 0 23045200 -0.0065731066 -0.0065731066 -5.8037861e-07 4.9662998e-07 -1.0738161e-06 -1.1639497e-06 -0.0065731066 0 23045300 -0.0065731106 -0.0065731106 -5.7603823e-07 4.8986473e-07 -1.0621657e-06 -1.1558137e-06 -0.0065731106 0 23045400 -0.0065731146 -0.0065731146 -5.7177534e-07 4.8323212e-07 -1.0507348e-06 -1.1478234e-06 -0.0065731146 0 23045500 -0.0065731186 -0.0065731186 -5.675876e-07 4.7672939e-07 -1.0395182e-06 -1.139974e-06 -0.0065731186 0 23045600 -0.0065731225 -0.0065731225 -5.6347272e-07 4.7035383e-07 -1.0285111e-06 -1.1322609e-06 -0.0065731225 0 23045700 -0.0065731264 -0.0065731264 -5.5942851e-07 4.6410276e-07 -1.0177087e-06 -1.1246796e-06 -0.0065731264 0 23045800 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23046700 -0.0065731639 -0.0065731639 -5.2244961e-07 4.0788866e-07 -9.1997417e-07 -1.0552633e-06 -0.0065731639 0 23046800 -0.0065731676 -0.0065731676 -5.1906066e-07 4.0284525e-07 -9.1114014e-07 -1.0488871e-06 -0.0065731676 0 23046900 -0.0065731712 -0.0065731712 -5.157219e-07 3.9789812e-07 -9.0246192e-07 -1.0426019e-06 -0.0065731712 0 23047000 -0.0065731748 -0.0065731748 -5.12432e-07 3.9304522e-07 -8.9393603e-07 -1.0364052e-06 -0.0065731748 0 23047100 -0.0065731783 -0.0065731783 -5.0918968e-07 3.8828456e-07 -8.855591e-07 -1.0302945e-06 -0.0065731783 0 23047200 -0.0065731819 -0.0065731819 -5.0599372e-07 3.8361413e-07 -8.7732785e-07 -1.0242674e-06 -0.0065731819 0 23047300 -0.0065731854 -0.0065731854 -5.0284294e-07 3.7903202e-07 -8.6923906e-07 -1.0183218e-06 -0.0065731854 0 23047400 -0.0065731889 -0.0065731889 -4.9973619e-07 3.7453636e-07 -8.6128958e-07 -1.0124553e-06 -0.0065731889 0 23047500 -0.0065731924 -0.0065731924 -4.9667237e-07 3.7012526e-07 -8.5347638e-07 -1.006666e-06 -0.0065731924 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-0.0065732228 0 23048500 -0.0065732261 -0.0065732261 -4.6817877e-07 3.3028616e-07 -7.8221646e-07 -9.52606e-07 -0.0065732261 0 23048600 -0.0065732294 -0.0065732294 -4.6552446e-07 3.26694e-07 -7.7572014e-07 -9.4754725e-07 -0.0065732294 0 23048700 -0.0065732327 -0.0065732327 -4.6290246e-07 3.2316708e-07 -7.6932865e-07 -9.4254581e-07 -0.0065732327 0 23048800 -0.0065732359 -0.0065732359 -4.6031206e-07 3.1970397e-07 -7.6303974e-07 -9.3760042e-07 -0.0065732359 0 23048900 -0.0065732391 -0.0065732391 -4.5775257e-07 3.1630336e-07 -7.5685125e-07 -9.3270982e-07 -0.0065732391 0 23048956 -0.0065732409 -0.0065732409 -4.5633251e-07 3.1442579e-07 -7.5342877e-07 -9.2999457e-07 -0.0065732409 0 Loop time of 43.5753 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657275375325 -0.0065732409063 -0.00657324093836 Force two-norm initial, final = 2.80356e-05 5.66219e-06 Force max component initial, final = 2.1465e-05 1.15416e-06 Final line search alpha, max atom move = 1 1.15416e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.13 | 39.13 | 39.13 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94732 | 0.94732 | 0.94732 | 0.0 | 2.17 Output | 0.044016 | 0.044016 | 0.044016 | 0.0 | 0.10 Modify | 0.051294 | 0.051294 | 0.051294 | 0.0 | 0.12 Other | | 3.403 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23048956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23048956 -0.0065739376 -0.0065739376 -0.00091958853 -0.0046105986 0.0050406821 -0.0031888491 -0.0065739376 0 23049000 -0.0065739428 -0.0065739428 -2.0614824e-06 -0.00032328753 0.00039848295 -8.1379864e-05 -0.0065739428 0 23049100 -0.006573947 -0.006573947 -5.8599228e-07 -9.4782727e-07 4.7373708e-07 -1.2838867e-06 -0.006573947 0 23049200 -0.0065739512 -0.0065739512 -5.8035902e-07 3.6516873e-08 -5.390397e-07 -1.2385542e-06 -0.0065739512 0 23049300 -0.0065739553 -0.0065739553 -5.742766e-07 3.7564367e-08 -5.3462868e-07 -1.2257655e-06 -0.0065739553 0 23049400 -0.0065739594 -0.0065739594 -5.6837453e-07 3.5849591e-08 -5.2759946e-07 -1.2133737e-06 -0.0065739594 0 23049500 -0.0065739634 -0.0065739634 -5.6264643e-07 3.4154614e-08 -5.207287e-07 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-7.1799704e-07 -0.0065742345 0 23058500 -0.0065742369 -0.0065742369 -3.2823153e-07 -2.9403408e-08 -2.4023645e-07 -7.1505474e-07 -0.0065742369 0 23058600 -0.0065742393 -0.0065742393 -3.2685591e-07 -2.9538647e-08 -2.3889352e-07 -7.1213555e-07 -0.0065742393 0 23058700 -0.0065742417 -0.0065742417 -3.2549177e-07 -2.9668471e-08 -2.3756768e-07 -7.0923916e-07 -0.0065742417 0 23058800 -0.0065742441 -0.0065742441 -3.2413892e-07 -2.9793017e-08 -2.3625856e-07 -7.0636519e-07 -0.0065742441 0 23058900 -0.0065742465 -0.0065742465 -3.2279719e-07 -2.9912414e-08 -2.3496585e-07 -7.035133e-07 -0.0065742465 0 23058956 -0.0065742478 -0.0065742478 -3.2205061e-07 -2.9977077e-08 -2.3424898e-07 -7.0192578e-07 -0.0065742478 0 Loop time of 43.3843 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657393763414 -0.00657424778897 -0.00657424781263 Force two-norm initial, final = 2.09339e-05 4.86459e-06 Force max component initial, final = 1.32989e-05 9.37239e-07 Final line search alpha, max atom move = 1 9.37239e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.738 | 38.738 | 38.738 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1825 | 1.1825 | 1.1825 | 0.0 | 2.73 Output | 0.0031502 | 0.0031502 | 0.0031502 | 0.0 | 0.01 Modify | 0.051085 | 0.051085 | 0.051085 | 0.0 | 0.12 Other | | 3.41 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23058956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23058956 -0.0065739003 -0.0065739003 0.00045376286 -0.0053957253 0.0053529702 0.0014040437 -0.0065739003 0 23059000 -0.0065739049 -0.0065739049 5.5627484e-07 -0.00042035978 0.00038948191 3.2546695e-05 -0.0065739049 0 23059100 -0.0065739071 -0.0065739071 -2.9698964e-07 -1.316101e-06 1.0811434e-06 -6.5601137e-07 -0.0065739071 0 23059200 -0.0065739093 -0.0065739093 -2.9638871e-07 -1.7610113e-07 -5.1532832e-08 -6.6153217e-07 -0.0065739093 0 23059300 -0.0065739115 -0.0065739115 -2.9524757e-07 -1.7449772e-07 -5.2935128e-08 -6.5830986e-07 -0.0065739115 0 23059400 -0.0065739137 -0.0065739137 -2.9412013e-07 -1.7601746e-07 -5.1181837e-08 -6.5516108e-07 -0.0065739137 0 23059500 -0.0065739159 -0.0065739159 -2.9300716e-07 -1.774813e-07 -4.9474203e-08 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-0.0065740822 -2.1972575e-07 -1.8765279e-07 1.2977301e-09 -4.7282217e-07 -0.0065740822 0 23068500 -0.0065740838 -0.0065740838 -2.1907271e-07 -1.8725901e-07 1.402833e-09 -4.7136196e-07 -0.0065740838 0 23068600 -0.0065740854 -0.0065740854 -2.1842257e-07 -1.8686302e-07 1.5046485e-09 -4.6990933e-07 -0.0065740854 0 23068700 -0.006574087 -0.006574087 -2.1777529e-07 -1.8646492e-07 1.6032791e-09 -4.6846422e-07 -0.006574087 0 23068800 -0.0065740886 -0.0065740886 -2.1713088e-07 -1.8606487e-07 1.6988129e-09 -4.6702657e-07 -0.0065740886 0 23068900 -0.0065740902 -0.0065740902 -2.164893e-07 -1.8566295e-07 1.7913479e-09 -4.655963e-07 -0.0065740902 0 23068956 -0.0065740911 -0.0065740911 -2.1613126e-07 -1.8543711e-07 1.8418909e-09 -4.6479855e-07 -0.0065740911 0 Loop time of 43.6813 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657390031984 -0.00657409108824 -0.0065740911041 Force two-norm initial, final = 2.09311e-05 3.9825e-06 Force max component initial, final = 1.42343e-05 7.4978e-07 Final line search alpha, max atom move = 1 7.4978e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.207 | 39.207 | 39.207 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0249 | 1.0249 | 1.0249 | 0.0 | 2.35 Output | 0.023639 | 0.023639 | 0.023639 | 0.0 | 0.05 Modify | 0.030936 | 0.030936 | 0.030936 | 0.0 | 0.07 Other | | 3.395 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23068956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23068956 -0.0065747406 -0.0065747406 -0.00085873765 -0.00011799515 0.00013403587 -0.0025922537 -0.0065747406 0 23069000 -0.0065747417 -0.0065747417 -1.7584824e-06 1.9000562e-05 3.9511915e-05 -6.3787924e-05 -0.0065747417 0 23069100 -0.0065747437 -0.0065747437 -2.7330879e-07 -4.6859707e-07 2.6861102e-07 -6.1994031e-07 -0.0065747437 0 23069200 -0.0065747457 -0.0065747457 -2.7096802e-07 -4.4852365e-07 2.1917367e-07 -5.8355407e-07 -0.0065747457 0 23069300 -0.0065747477 -0.0065747477 -2.6871395e-07 -4.4150111e-07 2.1429857e-07 -5.7893931e-07 -0.0065747477 0 23069400 -0.0065747497 -0.0065747497 -2.6653931e-07 -4.3473568e-07 2.0962987e-07 -5.7451214e-07 -0.0065747497 0 23069500 -0.0065747516 -0.0065747516 -2.644399e-07 -4.281489e-07 2.0507565e-07 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-2.0333347e-07 -2.3457195e-07 7.1972802e-08 -4.4740124e-07 -0.0065748427 0 23075000 -0.0065748442 -0.0065748442 -2.0263477e-07 -2.3275471e-07 7.08144e-08 -4.4596399e-07 -0.0065748442 0 23075100 -0.0065748457 -0.0065748457 -2.0194299e-07 -2.3097329e-07 6.968346e-08 -4.4453914e-07 -0.0065748457 0 23075200 -0.0065748472 -0.0065748472 -2.0125793e-07 -2.2922672e-07 6.8579267e-08 -4.4312633e-07 -0.0065748472 0 23075300 -0.0065748487 -0.0065748487 -2.0057941e-07 -2.2751411e-07 6.7501111e-08 -4.4172524e-07 -0.0065748487 0 23075400 -0.0065748502 -0.0065748502 -1.9990725e-07 -2.2583457e-07 6.644832e-08 -4.4033552e-07 -0.0065748502 0 23075500 -0.0065748517 -0.0065748517 -1.9924128e-07 -2.2418724e-07 6.5420247e-08 -4.3895686e-07 -0.0065748517 0 23075600 -0.0065748531 -0.0065748531 -1.9858134e-07 -2.2257128e-07 6.4416227e-08 -4.3758897e-07 -0.0065748531 0 23075700 -0.0065748546 -0.0065748546 -1.9792727e-07 -2.209859e-07 6.3435659e-08 -4.3623156e-07 -0.0065748546 0 23075800 -0.0065748561 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23078500 -0.0065748942 -0.0065748942 -1.8152708e-07 -1.8633803e-07 4.3415927e-08 -4.0165914e-07 -0.0065748942 0 23078600 -0.0065748955 -0.0065748955 -1.8099725e-07 -1.8537182e-07 4.2906045e-08 -4.0052599e-07 -0.0065748955 0 23078700 -0.0065748969 -0.0065748969 -1.8047062e-07 -1.8442007e-07 4.2406952e-08 -3.9939876e-07 -0.0065748969 0 23078800 -0.0065748982 -0.0065748982 -1.7994718e-07 -1.8348244e-07 4.1918358e-08 -3.9827746e-07 -0.0065748982 0 23078900 -0.0065748996 -0.0065748996 -1.7942685e-07 -1.8255861e-07 4.1440015e-08 -3.9716194e-07 -0.0065748996 0 23078956 -0.0065749003 -0.0065749003 -1.791368e-07 -1.8204717e-07 4.1176526e-08 -3.9653974e-07 -0.0065749003 0 Loop time of 43.3651 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657474056919 -0.0065749003224 -0.00657490033579 Force two-norm initial, final = 8.19731e-06 3.65901e-06 Force max component initial, final = 6.83861e-06 6.4447e-07 Final line search alpha, max atom move = 1 6.4447e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79396 | 0.79396 | 0.79396 | 0.0 | 1.83 Output | 0.060158 | 0.060158 | 0.060158 | 0.0 | 0.14 Modify | 0.026735 | 0.026735 | 0.026735 | 0.0 | 0.06 Other | | 3.021 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23078956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23078956 -0.0065738411 -0.0065738411 0.0013915873 -0.006120442 0.005720903 0.0045743008 -0.0065738411 0 23079000 -0.006573847 -0.006573847 2.2215294e-06 -0.00049642845 0.0003945061 0.00010858694 -0.006573847 0 23079100 -0.0065738487 -0.0065738487 -1.8257446e-07 -4.5820697e-07 4.4712851e-07 -5.3664492e-07 -0.0065738487 0 23079200 -0.0065738503 -0.0065738503 -1.7966382e-07 7.9233727e-07 -7.8201632e-07 -5.493124e-07 -0.0065738503 0 23079300 -0.0065738519 -0.0065738519 -1.7656175e-07 7.6866071e-07 -7.6090315e-07 -5.3744282e-07 -0.0065738519 0 23079400 -0.0065738535 -0.0065738535 -1.7364966e-07 7.4221197e-07 -7.3692904e-07 -5.2623191e-07 -0.0065738535 0 23079500 -0.0065738551 -0.0065738551 -1.7091626e-07 7.1652945e-07 -7.137019e-07 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-1.2829662e-07 8.6144795e-08 -1.5745139e-07 -3.1358326e-07 -0.0065739088 0 23084100 -0.0065739098 -0.0065739098 -1.2800276e-07 7.9466834e-08 -1.5164158e-07 -3.1183352e-07 -0.0065739098 0 23084200 -0.0065739108 -0.0065739108 -1.2771573e-07 7.2978169e-08 -1.4599514e-07 -3.1013022e-07 -0.0065739108 0 23084300 -0.0065739118 -0.0065739118 -1.2743504e-07 6.6673321e-08 -1.4050714e-07 -3.0847129e-07 -0.0065739118 0 23084400 -0.0065739128 -0.0065739128 -1.2716022e-07 6.0546973e-08 -1.3517285e-07 -3.0685478e-07 -0.0065739128 0 23084500 -0.0065739138 -0.0065739138 -1.2689085e-07 5.4593946e-08 -1.2998766e-07 -3.0527883e-07 -0.0065739138 0 23084600 -0.0065739148 -0.0065739148 -1.2662654e-07 4.8809226e-08 -1.2494713e-07 -3.037417e-07 -0.0065739148 0 23084700 -0.0065739158 -0.0065739158 -1.2636689e-07 4.3187968e-08 -1.2004694e-07 -3.0224171e-07 -0.0065739158 0 23084800 -0.0065739168 -0.0065739168 -1.2611157e-07 3.7725449e-08 -1.1528291e-07 -3.0077726e-07 -0.0065739168 0 23084900 -0.0065739178 -0.0065739178 -1.2586027e-07 3.2417092e-08 -1.1065103e-07 -2.9934686e-07 -0.0065739178 0 23085000 -0.0065739188 -0.0065739188 -1.2561268e-07 2.7258455e-08 -1.0614738e-07 -2.9794911e-07 -0.0065739188 0 23085100 -0.0065739198 -0.0065739198 -1.253685e-07 2.2245255e-08 -1.0176816e-07 -2.965826e-07 -0.0065739198 0 23085200 -0.0065739207 -0.0065739207 -1.251275e-07 1.7373301e-08 -9.7509718e-08 -2.9524607e-07 -0.0065739207 0 23085300 -0.0065739217 -0.0065739217 -1.2488941e-07 1.2638548e-08 -9.3368503e-08 -2.9393829e-07 -0.0065739217 0 23085400 -0.0065739227 -0.0065739227 -1.2465404e-07 8.0370534e-09 -8.9341077e-08 -2.9265809e-07 -0.0065739227 0 23085500 -0.0065739236 -0.0065739236 -1.2442114e-07 3.5650354e-09 -8.5424102e-08 -2.9140437e-07 -0.0065739236 0 23085600 -0.0065739246 -0.0065739246 -1.2419055e-07 -7.812325e-10 -8.1614359e-08 -2.9017606e-07 -0.0065739246 0 23085700 -0.0065739256 -0.0065739256 -1.2396207e-07 -5.0053307e-09 -7.7908719e-08 -2.8897217e-07 -0.0065739256 0 23085800 -0.0065739265 -0.0065739265 -1.2373554e-07 -9.1107318e-09 -7.4304149e-08 -2.8779174e-07 -0.0065739265 0 23085900 -0.0065739275 -0.0065739275 -1.235108e-07 -1.3100829e-08 -7.079772e-08 -2.8663385e-07 -0.0065739275 0 23086000 -0.0065739284 -0.0065739284 -1.2328772e-07 -1.6978897e-08 -6.7386598e-08 -2.8549767e-07 -0.0065739284 0 23086100 -0.0065739294 -0.0065739294 -1.2306615e-07 -2.0748095e-08 -6.4068016e-08 -2.8438233e-07 -0.0065739294 0 23086200 -0.0065739303 -0.0065739303 -1.2284596e-07 -2.441154e-08 -6.0839299e-08 -2.8328705e-07 -0.0065739303 0 23086300 -0.0065739312 -0.0065739312 -1.2262706e-07 -2.7972204e-08 -5.7697877e-08 -2.822111e-07 -0.0065739312 0 23086400 -0.0065739322 -0.0065739322 -1.2240933e-07 -3.1433009e-08 -5.4641234e-08 -2.8115376e-07 -0.0065739322 0 23086500 -0.0065739331 -0.0065739331 -1.2219268e-07 -3.4796759e-08 -5.1666938e-08 -2.8011434e-07 -0.0065739331 0 23086600 -0.006573934 -0.006573934 -1.2197701e-07 -3.8066204e-08 -4.8772637e-08 -2.790922e-07 -0.006573934 0 23086700 -0.006573935 -0.006573935 -1.2176224e-07 -4.1243987e-08 -4.5956041e-08 -2.780867e-07 -0.006573935 0 23086800 -0.0065739359 -0.0065739359 -1.215483e-07 -4.4332698e-08 -4.3214937e-08 -2.7709727e-07 -0.0065739359 0 23086900 -0.0065739368 -0.0065739368 -1.2133512e-07 -4.7334841e-08 -4.0547194e-08 -2.7612334e-07 -0.0065739368 0 23087000 -0.0065739378 -0.0065739378 -1.2112262e-07 -5.025282e-08 -3.7950699e-08 -2.7516434e-07 -0.0065739378 0 23087100 -0.0065739387 -0.0065739387 -1.2091076e-07 -5.3089026e-08 -3.5423461e-08 -2.742198e-07 -0.0065739387 0 23087200 -0.0065739396 -0.0065739396 -1.2069948e-07 -5.5845717e-08 -3.2963518e-08 -2.732892e-07 -0.0065739396 0 23087300 -0.0065739405 -0.0065739405 -1.2048872e-07 -5.8525143e-08 -3.0568957e-08 -2.7237207e-07 -0.0065739405 0 23087400 -0.0065739414 -0.0065739414 -1.2027844e-07 -6.1129422e-08 -2.8237948e-08 -2.7146796e-07 -0.0065739414 0 23087500 -0.0065739423 -0.0065739423 -1.200686e-07 -6.3660659e-08 -2.5968707e-08 -2.7057643e-07 -0.0065739423 0 23087600 -0.0065739432 -0.0065739432 -1.1985917e-07 -6.6120914e-08 -2.3759504e-08 -2.6969709e-07 -0.0065739432 0 23087700 -0.0065739441 -0.0065739441 -1.196501e-07 -6.851212e-08 -2.1608648e-08 -2.6882952e-07 -0.0065739441 0 23087800 -0.006573945 -0.006573945 -1.1944137e-07 -7.0836214e-08 -1.9514521e-08 -2.6797337e-07 -0.006573945 0 23087900 -0.0065739459 -0.0065739459 -1.1923295e-07 -7.3095049e-08 -1.7475536e-08 -2.6712825e-07 -0.0065739459 0 23088000 -0.0065739468 -0.0065739468 -1.1902481e-07 -7.5290428e-08 -1.5490169e-08 -2.6629382e-07 -0.0065739468 0 23088100 -0.0065739477 -0.0065739477 -1.1881692e-07 -7.7424098e-08 -1.3556914e-08 -2.6546976e-07 -0.0065739477 0 23088200 -0.0065739486 -0.0065739486 -1.1860929e-07 -7.9497774e-08 -1.1674355e-08 -2.6465574e-07 -0.0065739486 0 23088300 -0.0065739495 -0.0065739495 -1.1840187e-07 -8.1513088e-08 -9.8410638e-09 -2.6385146e-07 -0.0065739495 0 23088400 -0.0065739504 -0.0065739504 -1.1819465e-07 -8.3471659e-08 -8.0556868e-09 -2.6305662e-07 -0.0065739504 0 23088500 -0.0065739513 -0.0065739513 -1.1798763e-07 -8.5375031e-08 -6.3169088e-09 -2.6227094e-07 -0.0065739513 0 23088600 -0.0065739522 -0.0065739522 -1.1778078e-07 -8.7224732e-08 -4.6234578e-09 -2.6149416e-07 -0.0065739522 0 23088700 -0.0065739531 -0.0065739531 -1.1757412e-07 -8.902223e-08 -2.9740919e-09 -2.6072602e-07 -0.0065739531 0 23088800 -0.006573954 -0.006573954 -1.1736759e-07 -9.0768931e-08 -1.3675802e-09 -2.5996626e-07 -0.006573954 0 23088900 -0.0065739548 -0.0065739548 -1.1716122e-07 -9.2466238e-08 1.9722004e-10 -2.5921464e-07 -0.0065739548 0 23088956 -0.0065739553 -0.0065739553 -1.1704572e-07 -9.3395652e-08 1.0557259e-09 -2.5879722e-07 -0.0065739553 0 Loop time of 43.5502 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657384113775 -0.0065739553228 -0.00657395533158 Force two-norm initial, final = 2.55205e-05 2.96199e-06 Force max component initial, final = 1.61452e-05 5.4095e-07 Final line search alpha, max atom move = 1 5.4095e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.306 | 39.306 | 39.306 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1495 | 1.1495 | 1.1495 | 0.0 | 2.64 Output | 0.023557 | 0.023557 | 0.023557 | 0.0 | 0.05 Modify | 0.051336 | 0.051336 | 0.051336 | 0.0 | 0.12 Other | | 3.02 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23088956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23088956 -0.0065725549 -0.0065725549 0.0018224124 -0.0063325839 0.0054388629 0.0063609583 -0.0065725549 0 23089000 -0.0065725618 -0.0065725618 2.9183087e-06 -0.00051162468 0.00036836873 0.00015201088 -0.0065725618 0 23089100 -0.0065725642 -0.0065725642 -1.6601808e-07 1.4182173e-06 -1.0005583e-06 -9.1571324e-07 -0.0065725642 0 23089200 -0.0065725665 -0.0065725665 -1.586494e-07 2.6174255e-06 -2.1838935e-06 -9.0948022e-07 -0.0065725665 0 23089300 -0.0065725686 -0.0065725686 -1.5170428e-07 2.5448026e-06 -2.1227865e-06 -8.7712891e-07 -0.0065725686 0 23089400 -0.0065725707 -0.0065725707 -1.4525283e-07 2.4709022e-06 -2.0601008e-06 -8.465599e-07 -0.0065725707 0 23089500 -0.0065725727 -0.0065725727 -1.3926182e-07 2.3992219e-06 -1.9994515e-06 -8.1755596e-07 -0.0065725727 0 23089600 -0.0065725747 -0.0065725747 -1.337001e-07 2.3297007e-06 -1.9407741e-06 -7.9002687e-07 -0.0065725747 0 23089700 -0.0065725766 -0.0065725766 -1.2853855e-07 2.2622695e-06 -1.8839968e-06 -7.6388833e-07 -0.0065725766 0 23089800 -0.0065725784 -0.0065725784 -1.2375002e-07 2.1968616e-06 -1.8290504e-06 -7.390612e-07 -0.0065725784 0 23089900 -0.0065725801 -0.0065725801 -1.1930914e-07 2.1334124e-06 -1.7758687e-06 -7.1547112e-07 -0.0065725801 0 23090000 -0.0065725818 -0.0065725818 -1.1519224e-07 2.0718595e-06 -1.724388e-06 -6.9304826e-07 -0.0065725818 0 23090100 -0.0065725835 -0.0065725835 -1.1137723e-07 2.0121428e-06 -1.6745475e-06 -6.7172701e-07 -0.0065725835 0 23090200 -0.0065725851 -0.0065725851 -1.0784346e-07 1.9542039e-06 -1.6262886e-06 -6.5144572e-07 -0.0065725851 0 23090300 -0.0065725866 -0.0065725866 -1.0457169e-07 1.8979864e-06 -1.5795551e-06 -6.3214645e-07 -0.0065725866 0 23090400 -0.0065725881 -0.0065725881 -1.0154394e-07 1.843436e-06 -1.5342931e-06 -6.1377471e-07 -0.0065725881 0 23090500 -0.0065725896 -0.0065725896 -9.874344e-08 1.7904998e-06 -1.4904508e-06 -5.962793e-07 -0.0065725896 0 23090600 -0.006572591 -0.006572591 -9.6154517e-08 1.739127e-06 -1.4479785e-06 -5.7961205e-07 -0.006572591 0 23090700 -0.0065725924 -0.0065725924 -9.3762551e-08 1.6892683e-06 -1.4068283e-06 -5.6372764e-07 -0.0065725924 0 23090800 -0.0065725937 -0.0065725937 -9.1553914e-08 1.640876e-06 -1.3669543e-06 -5.4858348e-07 -0.0065725937 0 23090900 -0.006572595 -0.006572595 -8.9515868e-08 1.5939042e-06 -1.3283124e-06 -5.3413946e-07 -0.006572595 0 23091000 -0.0065725963 -0.0065725963 -8.7636522e-08 1.5483083e-06 -1.29086e-06 -5.2035783e-07 -0.0065725963 0 23091100 -0.0065725975 -0.0065725975 -8.5904793e-08 1.5040452e-06 -1.2545565e-06 -5.0720306e-07 -0.0065725975 0 23091200 -0.0065725987 -0.0065725987 -8.4310336e-08 1.4610732e-06 -1.2193625e-06 -4.9464171e-07 -0.0065725987 0 23091300 -0.0065725999 -0.0065725999 -8.2843497e-08 1.419352e-06 -1.1852402e-06 -4.8264229e-07 -0.0065725999 0 23091400 -0.0065726011 -0.0065726011 -8.1495255e-08 1.3788427e-06 -1.1521534e-06 -4.7117509e-07 -0.0065726011 0 23091500 -0.0065726022 -0.0065726022 -8.025721e-08 1.3395076e-06 -1.120067e-06 -4.602122e-07 -0.0065726022 0 23091600 -0.0065726033 -0.0065726033 -7.9121534e-08 1.30131e-06 -1.0889474e-06 -4.4972725e-07 -0.0065726033 0 23091700 -0.0065726044 -0.0065726044 -7.8080892e-08 1.2642149e-06 -1.0587622e-06 -4.3969542e-07 -0.0065726044 0 23091800 -0.0065726055 -0.0065726055 -7.7128474e-08 1.228188e-06 -1.0294801e-06 -4.300933e-07 -0.0065726055 0 23091900 -0.0065726065 -0.0065726065 -7.6257906e-08 1.1931964e-06 -1.0010713e-06 -4.2089882e-07 -0.0065726065 0 23092000 -0.0065726076 -0.0065726076 -7.546326e-08 1.1592079e-06 -9.7350657e-07 -4.1209115e-07 -0.0065726076 0 23092100 -0.0065726086 -0.0065726086 -7.4738996e-08 1.1261919e-06 -9.467582e-07 -4.0365065e-07 -0.0065726086 0 23092200 -0.0065726096 -0.0065726096 -7.4079962e-08 1.0941182e-06 -9.2079928e-07 -3.9555881e-07 -0.0065726096 0 23092300 -0.0065726105 -0.0065726105 -7.3481341e-08 1.062958e-06 -8.9560393e-07 -3.8779812e-07 -0.0065726105 0 23092400 -0.0065726115 -0.0065726115 -7.2938646e-08 1.0326833e-06 -8.711472e-07 -3.8035204e-07 -0.0065726115 0 23092500 -0.0065726124 -0.0065726124 -7.24477e-08 1.0032669e-06 -8.4740504e-07 -3.73205e-07 -0.0065726124 0 23092600 -0.0065726134 -0.0065726134 -7.2004604e-08 9.746827e-07 -8.2435424e-07 -3.6634227e-07 -0.0065726134 0 23092700 -0.0065726143 -0.0065726143 -7.160573e-08 9.4690518e-07 -8.0197245e-07 -3.5974991e-07 -0.0065726143 0 23092800 -0.0065726152 -0.0065726152 -7.12477e-08 9.1990981e-07 -7.8023811e-07 -3.534148e-07 -0.0065726152 0 23092900 -0.0065726161 -0.0065726161 -7.0927356e-08 8.9367282e-07 -7.5913042e-07 -3.4732447e-07 -0.0065726161 0 23093000 -0.006572617 -0.006572617 -7.064177e-08 8.6817117e-07 -7.3862929e-07 -3.4146719e-07 -0.006572617 0 23093100 -0.0065726178 -0.0065726178 -7.0388198e-08 8.4338258e-07 -7.1871537e-07 -3.3583181e-07 -0.0065726178 0 23093200 -0.0065726187 -0.0065726187 -7.0164116e-08 8.1928548e-07 -6.9936998e-07 -3.3040785e-07 -0.0065726187 0 23093300 -0.0065726195 -0.0065726195 -6.9967137e-08 7.9585898e-07 -6.8057508e-07 -3.2518532e-07 -0.0065726195 0 23093400 -0.0065726204 -0.0065726204 -6.9795064e-08 7.7308287e-07 -6.6231326e-07 -3.201548e-07 -0.0065726204 0 23093500 -0.0065726212 -0.0065726212 -6.9645853e-08 7.5093758e-07 -6.4456774e-07 -3.153074e-07 -0.0065726212 0 23093600 -0.006572622 -0.006572622 -6.9517588e-08 7.2940416e-07 -6.2732228e-07 -3.1063464e-07 -0.006572622 0 23093700 -0.0065726228 -0.0065726228 -6.9408504e-08 7.0846424e-07 -6.1056121e-07 -3.0612854e-07 -0.0065726228 0 23093800 -0.0065726236 -0.0065726236 -6.9316945e-08 6.8810007e-07 -5.9426941e-07 -3.0178149e-07 -0.0065726236 0 23093900 -0.0065726244 -0.0065726244 -6.9241384e-08 6.6829445e-07 -5.7843228e-07 -2.9758632e-07 -0.0065726244 0 23094000 -0.0065726252 -0.0065726252 -6.9180395e-08 6.490307e-07 -5.6303568e-07 -2.9353621e-07 -0.0065726252 0 23094100 -0.006572626 -0.006572626 -6.9132663e-08 6.3029271e-07 -5.4806601e-07 -2.896247e-07 -0.006572626 0 23094200 -0.0065726267 -0.0065726267 -6.9096951e-08 6.1206485e-07 -5.3351006e-07 -2.8584564e-07 -0.0065726267 0 23094300 -0.0065726275 -0.0065726275 -6.9072119e-08 5.9433199e-07 -5.1935511e-07 -2.8219324e-07 -0.0065726275 0 23094400 -0.0065726283 -0.0065726283 -6.9057118e-08 5.7707946e-07 -5.0558888e-07 -2.7866194e-07 -0.0065726283 0 23094500 -0.006572629 -0.006572629 -6.9050957e-08 5.6029309e-07 -4.9219945e-07 -2.7524651e-07 -0.006572629 0 23094600 -0.0065726298 -0.0065726298 -6.9052749e-08 5.439591e-07 -4.7917535e-07 -2.71942e-07 -0.0065726298 0 23094700 -0.0065726305 -0.0065726305 -6.9061632e-08 5.2806418e-07 -4.6650546e-07 -2.6874363e-07 -0.0065726305 0 23094800 -0.0065726312 -0.0065726312 -6.9076837e-08 5.1259545e-07 -4.5417903e-07 -2.6564693e-07 -0.0065726312 0 23094900 -0.006572632 -0.006572632 -6.9097635e-08 4.975404e-07 -4.4218568e-07 -2.6264762e-07 -0.006572632 0 23095000 -0.0065726327 -0.0065726327 -6.9123364e-08 4.828869e-07 -4.3051537e-07 -2.5974162e-07 -0.0065726327 0 23095100 -0.0065726334 -0.0065726334 -6.9153408e-08 4.6862325e-07 -4.1915839e-07 -2.5692509e-07 -0.0065726334 0 23095200 -0.0065726341 -0.0065726341 -6.9187199e-08 4.5473806e-07 -4.0810532e-07 -2.5419433e-07 -0.0065726341 0 23095300 -0.0065726348 -0.0065726348 -6.9224207e-08 4.4122032e-07 -3.973471e-07 -2.5154585e-07 -0.0065726348 0 23095400 -0.0065726355 -0.0065726355 -6.926395e-08 4.2805937e-07 -3.8687492e-07 -2.489763e-07 -0.0065726355 0 23095500 -0.0065726362 -0.0065726362 -6.930598e-08 4.1524485e-07 -3.7668028e-07 -2.4648251e-07 -0.0065726362 0 23095600 -0.0065726369 -0.0065726369 -6.9349891e-08 4.0276676e-07 -3.6675495e-07 -2.4406149e-07 -0.0065726369 0 23095700 -0.0065726376 -0.0065726376 -6.9395298e-08 3.9061538e-07 -3.5709096e-07 -2.4171031e-07 -0.0065726376 0 23095800 -0.0065726383 -0.0065726383 -6.9441851e-08 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2.1085576e-07 -2.1420314e-07 -2.0730433e-07 -0.00657265 0 23097700 -0.0065726506 -0.0065726506 -7.0248e-08 2.0359736e-07 -2.0843138e-07 -2.0590999e-07 -0.0065726506 0 23097800 -0.0065726513 -0.0065726513 -7.0276957e-08 1.9651813e-07 -2.0280138e-07 -2.0454762e-07 -0.0065726513 0 23097900 -0.0065726519 -0.0065726519 -7.0304081e-08 1.8961312e-07 -1.973092e-07 -2.0321616e-07 -0.0065726519 0 23098000 -0.0065726525 -0.0065726525 -7.032934e-08 1.8287756e-07 -1.91951e-07 -2.0191458e-07 -0.0065726525 0 23098100 -0.0065726531 -0.0065726531 -7.0352727e-08 1.763068e-07 -1.867231e-07 -2.0064188e-07 -0.0065726531 0 23098200 -0.0065726537 -0.0065726537 -7.0374211e-08 1.6989635e-07 -1.8162187e-07 -1.9939712e-07 -0.0065726537 0 23098300 -0.0065726543 -0.0065726543 -7.0393779e-08 1.6364185e-07 -1.7664382e-07 -1.9817937e-07 -0.0065726543 0 23098400 -0.0065726549 -0.0065726549 -7.0411442e-08 1.5753903e-07 -1.7178557e-07 -1.9698778e-07 -0.0065726549 0 23098500 -0.0065726555 -0.0065726555 -7.0427182e-08 1.5158379e-07 -1.6704386e-07 -1.9582148e-07 -0.0065726555 0 23098600 -0.0065726561 -0.0065726561 -7.0441008e-08 1.4577214e-07 -1.6241547e-07 -1.9467969e-07 -0.0065726561 0 23098700 -0.0065726568 -0.0065726568 -7.0452912e-08 1.4010022e-07 -1.5789734e-07 -1.9356161e-07 -0.0065726568 0 23098800 -0.0065726574 -0.0065726574 -7.0462915e-08 1.3456422e-07 -1.5348646e-07 -1.9246651e-07 -0.0065726574 0 23098900 -0.0065726579 -0.0065726579 -7.0471013e-08 1.2916054e-07 -1.4917993e-07 -1.9139365e-07 -0.0065726579 0 23098956 -0.0065726583 -0.0065726583 -7.0474721e-08 1.2619094e-07 -1.4681279e-07 -1.9080231e-07 -0.0065726583 0 Loop time of 43.7576 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657255487943 -0.00657265827735 -0.00657265828331 Force two-norm initial, final = 2.81328e-05 2.44138e-06 Force max component initial, final = 1.67809e-05 4.36574e-07 Final line search alpha, max atom move = 1 4.36574e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.122 | 1.122 | 1.122 | 0.0 | 2.56 Output | 0.0030785 | 0.0030785 | 0.0030785 | 0.0 | 0.01 Modify | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.25 Other | | 3.197 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23098956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23098956 -0.0065709433 -0.0065709433 0.0022811007 -0.0053323982 0.0048847206 0.0072909798 -0.0065709433 0 23099000 -0.0065709499 -0.0065709499 3.7286182e-06 -0.00045559624 0.00030035739 0.0001664247 -0.0065709499 0 23099100 -0.0065709527 -0.0065709527 -1.0266874e-07 3.3631435e-06 -2.3950902e-06 -1.2760595e-06 -0.0065709527 0 23099200 -0.0065709554 -0.0065709554 -9.3939043e-08 4.344707e-06 -3.373819e-06 -1.2527051e-06 -0.0065709554 0 23099300 -0.006570958 -0.006570958 -8.6130976e-08 4.2250531e-06 -3.2787568e-06 -1.2046893e-06 -0.006570958 0 23099400 -0.0065709605 -0.0065709605 -7.8959436e-08 4.1061093e-06 -3.1837333e-06 -1.1592543e-06 -0.0065709605 0 23099500 -0.0065709629 -0.0065709629 -7.2377922e-08 3.9908496e-06 -3.0918659e-06 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-1.8646785e-06 -6.1476289e-07 -0.0065709928 0 23101400 -0.006570994 -0.006570994 -1.7103978e-08 2.3611703e-06 -1.815052e-06 -5.9743019e-07 -0.006570994 0 23101500 -0.0065709952 -0.0065709952 -1.6345663e-08 2.2987506e-06 -1.7669435e-06 -5.808441e-07 -0.0065709952 0 23101600 -0.0065709963 -0.0065709963 -1.5701343e-08 2.2381628e-06 -1.7203006e-06 -5.6496622e-07 -0.0065709963 0 23101700 -0.0065709974 -0.0065709974 -1.516177e-08 2.1793483e-06 -1.6750733e-06 -5.4976034e-07 -0.0065709974 0 23101800 -0.0065709984 -0.0065709984 -1.471837e-08 2.1222503e-06 -1.6312131e-06 -5.3519233e-07 -0.0065709984 0 23101900 -0.0065709995 -0.0065709995 -1.4363168e-08 2.066814e-06 -1.5886735e-06 -5.2122996e-07 -0.0065709995 0 23102000 -0.0065710005 -0.0065710005 -1.4088764e-08 2.0129864e-06 -1.5474099e-06 -5.0784288e-07 -0.0065710005 0 23102100 -0.0065710014 -0.0065710014 -1.3888292e-08 1.9607165e-06 -1.507379e-06 -4.9500241e-07 -0.0065710014 0 23102200 -0.0065710024 -0.0065710024 -1.3755396e-08 1.9099549e-06 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0 23108500 -0.0065710406 -0.0065710406 -3.3380969e-08 4.1649299e-07 -3.3981343e-07 -1.7682247e-07 -0.0065710406 0 23108600 -0.0065710411 -0.0065710411 -3.3602339e-08 4.0709112e-07 -3.3276788e-07 -1.7513026e-07 -0.0065710411 0 23108700 -0.0065710415 -0.0065710415 -3.381846e-08 3.9790564e-07 -3.2588446e-07 -1.7347656e-07 -0.0065710415 0 23108800 -0.0065710419 -0.0065710419 -3.4029431e-08 3.8893069e-07 -3.1915878e-07 -1.718602e-07 -0.0065710419 0 23108900 -0.0065710424 -0.0065710424 -3.4235326e-08 3.8016059e-07 -3.1258653e-07 -1.7028004e-07 -0.0065710424 0 23108956 -0.0065710426 -0.0065710426 -3.4348447e-08 3.7533676e-07 -3.0897154e-07 -1.6941056e-07 -0.0065710426 0 Loop time of 43.7405 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657094330987 -0.00657104262176 -0.00657104262612 Force two-norm initial, final = 2.76455e-05 2.08862e-06 Force max component initial, final = 1.92363e-05 3.72922e-07 Final line search alpha, max atom move = 1 3.72922e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.319 | 39.319 | 39.319 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0671 | 1.0671 | 1.0671 | 0.0 | 2.44 Output | 0.019469 | 0.019469 | 0.019469 | 0.0 | 0.04 Modify | 0.051304 | 0.051304 | 0.051304 | 0.0 | 0.12 Other | | 3.284 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23108956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23108956 -0.0065691773 -0.0065691773 0.0025387568 -0.0040993274 0.0041278033 0.0075877943 -0.0065691773 0 23109000 -0.0065691828 -0.0065691828 4.2722703e-06 -0.00037770583 0.00022268284 0.0001678398 -0.0065691828 0 23109100 -0.0065691856 -0.0065691856 -1.1656925e-09 4.5928602e-06 -3.1897981e-06 -1.4065591e-06 -0.0065691856 0 23109200 -0.0065691882 -0.0065691882 5.2267894e-09 5.3290714e-06 -3.9308989e-06 -1.3824921e-06 -0.0065691882 0 23109300 -0.0065691907 -0.0065691907 1.0578058e-08 5.1841084e-06 -3.8215177e-06 -1.3308565e-06 -0.0065691907 0 23109400 -0.0065691931 -0.0065691931 1.5379541e-08 5.0413034e-06 -3.713272e-06 -1.2818928e-06 -0.0065691931 0 23109500 -0.0065691954 -0.0065691954 1.9675157e-08 4.9029775e-06 -3.6086269e-06 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move = 1 3.05089e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.654 | 39.654 | 39.654 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0212 | 1.0212 | 1.0212 | 0.0 | 2.34 Output | 0.043932 | 0.043932 | 0.043932 | 0.0 | 0.10 Modify | 0.083995 | 0.083995 | 0.083995 | 0.0 | 0.19 Other | | 2.908 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23118956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23118956 -0.0065677136 -0.0065677136 0.0021350381 -0.0031164309 0.0031580848 0.0063634605 -0.0065677136 0 23119000 -0.0065677173 -0.0065677173 3.677993e-06 -0.00029119372 0.00016229971 0.00013992799 -0.0065677173 0 23119100 -0.0065677194 -0.0065677194 9.6666644e-08 4.6584598e-06 -3.1351e-06 -1.2333598e-06 -0.0065677194 0 23119200 -0.0065677214 -0.0065677214 9.8795537e-08 5.1880898e-06 -3.678136e-06 -1.2135671e-06 -0.0065677214 0 23119300 -0.0065677233 -0.0065677233 1.0006717e-07 5.0496769e-06 -3.5783229e-06 -1.1711525e-06 -0.0065677233 0 23119400 -0.0065677251 -0.0065677251 1.0102559e-07 4.9137836e-06 -3.4798727e-06 -1.1308341e-06 -0.0065677251 0 23119500 -0.0065677269 -0.0065677269 1.0170017e-07 4.7821407e-06 -3.3846475e-06 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2.6394e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.513 | 41.513 | 41.513 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97333 | 0.97333 | 0.97333 | 0.0 | 2.13 Output | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.10 Modify | 0.064359 | 0.064359 | 0.064359 | 0.0 | 0.14 Other | | 3.19 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23128956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23128956 -0.0065666914 -0.0065666914 0.0015148718 -0.0020773377 0.0021140126 0.0045079407 -0.0065666914 0 23129000 -0.0065666933 -0.0065666933 2.6738173e-06 -0.00019580932 0.00010496675 9.8864027e-05 -0.0065666933 0 23129100 -0.0065666945 -0.0065666945 1.4156859e-07 3.7560147e-06 -2.4663434e-06 -8.6496555e-07 -0.0065666945 0 23129200 -0.0065666957 -0.0065666957 1.4029553e-07 4.0946417e-06 -2.8192903e-06 -8.5446482e-07 -0.0065666957 0 23129300 -0.0065666968 -0.0065666968 1.3848339e-07 3.9888088e-06 -2.7457618e-06 -8.2759681e-07 -0.0065666968 0 23129400 -0.0065666979 -0.0065666979 1.3658701e-07 3.885027e-06 -2.6732968e-06 -8.0196921e-07 -0.0065666979 0 23129500 -0.006566699 -0.006566699 1.3461931e-07 3.7844371e-06 -2.6031342e-06 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-0.0065667378 0 23138600 -0.006566738 -0.006566738 1.4895897e-08 5.951158e-07 -4.1245059e-07 -1.3797751e-07 -0.006566738 0 23138700 -0.0065667383 -0.0065667383 1.4464687e-08 5.8620213e-07 -4.0639267e-07 -1.364154e-07 -0.0065667383 0 23138800 -0.0065667385 -0.0065667385 1.4042832e-08 5.7747358e-07 -4.004605e-07 -1.3488459e-07 -0.0065667385 0 23138900 -0.0065667387 -0.0065667387 1.3630101e-08 5.6892532e-07 -3.946508e-07 -1.3338422e-07 -0.0065667387 0 23138956 -0.0065667388 -0.0065667388 1.3402866e-08 5.642153e-07 -3.9144966e-07 -1.3255704e-07 -0.0065667388 0 Loop time of 46.3523 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656669138089 -0.00656673881253 -0.00656673881472 Force two-norm initial, final = 1.4691e-05 1.47822e-06 Force max component initial, final = 1.18985e-05 2.23204e-07 Final line search alpha, max atom move = 1 2.23204e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3219 | 1.3219 | 1.3219 | 0.0 | 2.85 Output | 0.044105 | 0.044105 | 0.044105 | 0.0 | 0.10 Modify | 0.010822 | 0.010822 | 0.010822 | 0.0 | 0.02 Other | | 3.368 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23138956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23138956 -0.0065661873 -0.0065661873 0.00077078646 -0.0010272316 0.0010473812 0.0022922098 -0.0065661873 0 23139000 -0.0065661879 -0.0065661879 1.3946608e-06 -9.7091468e-05 5.1034808e-05 5.0240642e-05 -0.0065661879 0 23139100 -0.0065661884 -0.0065661884 1.112168e-07 2.203845e-06 -1.4280842e-06 -4.4211041e-07 -0.0065661884 0 23139200 -0.0065661889 -0.0065661889 1.0901308e-07 2.3659809e-06 -1.5995835e-06 -4.3935815e-07 -0.0065661889 0 23139300 -0.0065661894 -0.0065661894 1.0658509e-07 2.308389e-06 -1.5607032e-06 -4.2793057e-07 -0.0065661894 0 23139400 -0.0065661898 -0.0065661898 1.0419137e-07 2.2519116e-06 -1.5223666e-06 -4.1697092e-07 -0.0065661898 0 23139500 -0.0065661903 -0.0065661903 1.0183399e-07 2.1971109e-06 -1.4851877e-06 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-0.0065662122 0 23148600 -0.0065662124 -0.0065662124 9.8912352e-09 4.009483e-07 -2.7570552e-07 -9.556908e-08 -0.0065662124 0 23148700 -0.0065662125 -0.0065662125 9.6008642e-09 3.9551434e-07 -2.7205975e-07 -9.4651999e-08 -0.0065662125 0 23148800 -0.0065662127 -0.0065662127 9.3165591e-09 3.9018573e-07 -2.6848452e-07 -9.3751528e-08 -0.0065662127 0 23148900 -0.0065662128 -0.0065662128 9.0381645e-09 3.8495979e-07 -2.6497804e-07 -9.2867256e-08 -0.0065662128 0 23148956 -0.0065662129 -0.0065662129 8.8847835e-09 3.8207712e-07 -2.6304378e-07 -9.2378987e-08 -0.0065662129 0 Loop time of 45.8483 on 1 procs for 10000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656618729822 -0.0065662129151 -0.00656621291666 Force two-norm initial, final = 7.54522e-06 1.24683e-06 Force max component initial, final = 6.05075e-06 1.94374e-07 Final line search alpha, max atom move = 1 1.94374e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.188 | 41.188 | 41.188 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9823 | 0.9823 | 0.9823 | 0.0 | 2.14 Output | 0.019525 | 0.019525 | 0.019525 | 0.0 | 0.04 Modify | 0.084217 | 0.084217 | 0.084217 | 0.0 | 0.18 Other | | 3.574 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23148956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23148956 -0.0065660255 -0.0065660255 0.00028893697 0.00041461838 -1.1146252e-05 0.0004633388 -0.0065660255 0 23149000 -0.0065660256 -0.0065660256 5.4465702e-07 1.4459936e-05 -2.0011395e-05 7.1854301e-06 -0.0065660256 0 23149100 -0.0065660258 -0.0065660258 1.4972684e-08 5.242916e-07 -3.7971654e-07 -9.9657003e-08 -0.0065660258 0 23149200 -0.006566026 -0.006566026 1.4521979e-08 4.7010024e-07 -3.214839e-07 -1.0505041e-07 -0.006566026 0 23149300 -0.0065660261 -0.0065660261 1.4153213e-08 4.6322446e-07 -3.1681684e-07 -1.0394798e-07 -0.0065660261 0 23149400 -0.0065660263 -0.0065660263 1.37924e-08 4.5662779e-07 -3.1239628e-07 -1.0285431e-07 -0.0065660263 0 23149500 -0.0065660264 -0.0065660264 1.3439171e-08 4.5016394e-07 -3.080648e-07 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1.5951878e-07 -1.130636e-07 -5.1609174e-08 -0.0065660382 0 23158600 -0.0065660384 -0.0065660384 -1.7922342e-09 1.5796564e-07 -1.120189e-07 -5.1323448e-08 -0.0065660384 0 23158700 -0.0065660385 -0.0065660385 -1.8654825e-09 1.5643086e-07 -1.1098649e-07 -5.1040819e-08 -0.0065660385 0 23158800 -0.0065660386 -0.0065660386 -1.9377484e-09 1.5491412e-07 -1.0996617e-07 -5.0761204e-08 -0.0065660386 0 23158900 -0.0065660387 -0.0065660387 -2.0090659e-09 1.5341512e-07 -1.0895773e-07 -5.0484594e-08 -0.0065660387 0 23158956 -0.0065660387 -0.0065660387 -2.0485886e-09 1.5258332e-07 -1.0839811e-07 -5.0330974e-08 -0.0065660387 0 Loop time of 46.0425 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656602553376 -0.00656603873639 -0.00656603873747 Force two-norm initial, final = 2.08802e-06 1.04038e-06 Force max component initial, final = 1.22313e-06 1.71357e-07 Final line search alpha, max atom move = 1 1.71357e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.388 | 41.388 | 41.388 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4246 | 1.4246 | 1.4246 | 0.0 | 3.09 Output | 0.0030479 | 0.0030479 | 0.0030479 | 0.0 | 0.01 Modify | 0.010705 | 0.010705 | 0.010705 | 0.0 | 0.02 Other | | 3.216 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23158956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23158956 -0.0065666399 -0.0065666399 -0.00083133065 0.00098593852 -0.0010435549 -0.0024363756 -0.0065666399 0 23159000 -0.0065666403 -0.0065666403 -1.5289022e-06 9.7685468e-05 -4.8285938e-05 -5.3986236e-05 -0.0065666403 0 23159100 -0.0065666406 -0.0065666406 -1.4566169e-07 -1.3839306e-06 8.464269e-07 1.0051868e-07 -0.0065666406 0 23159200 -0.0065666408 -0.0065666408 -1.4164261e-07 -1.5567767e-06 1.0217783e-06 1.1007051e-07 -0.0065666408 0 23159300 -0.0065666411 -0.0065666411 -1.3749912e-07 -1.5138169e-06 9.9386593e-07 1.0745358e-07 -0.0065666411 0 23159400 -0.0065666413 -0.0065666413 -1.3351019e-07 -1.4715695e-06 9.6616607e-07 1.0487291e-07 -0.0065666413 0 23159500 -0.0065666415 -0.0065666415 -1.2966993e-07 -1.4305956e-06 9.3928521e-07 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1.0247861e-07 -7.3285325e-09 -0.006566652 0 23168600 -0.0065666521 -0.0065666521 -2.2914407e-08 -1.6156565e-07 1.0045944e-07 -7.6370155e-09 -0.0065666521 0 23168700 -0.0065666522 -0.0065666522 -2.2681212e-08 -1.5859895e-07 9.8492449e-08 -7.9371327e-09 -0.0065666522 0 23168800 -0.0065666523 -0.0065666523 -2.2453797e-08 -1.5570847e-07 9.6576172e-08 -8.2290933e-09 -0.0065666523 0 23168900 -0.0065666524 -0.0065666524 -2.2232011e-08 -1.528921e-07 9.4709193e-08 -8.5131202e-09 -0.0065666524 0 23168956 -0.0065666524 -0.0065666524 -2.2110213e-08 -1.5134655e-07 9.3684697e-08 -8.6687911e-09 -0.0065666524 0 Loop time of 46.61 on 1 procs for 10000 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656663985363 -0.00656665242078 -0.00656665242166 Force two-norm initial, final = 7.64311e-06 9.35754e-07 Force max component initial, final = 6.43172e-06 1.51202e-07 Final line search alpha, max atom move = 1 1.51202e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.062 | 42.062 | 42.062 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0294 | 1.0294 | 1.0294 | 0.0 | 2.21 Output | 0.003118 | 0.003118 | 0.003118 | 0.0 | 0.01 Modify | 0.093769 | 0.093769 | 0.093769 | 0.0 | 0.20 Other | | 3.421 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23168956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23168956 -0.006567758 -0.006567758 -0.0015310656 0.0019682334 -0.0020399232 -0.0045215069 -0.006567758 0 23169000 -0.0065677596 -0.0065677596 -2.8514361e-06 0.0001911443 -9.8703313e-05 -0.0001009953 -0.0065677596 0 23169100 -0.0065677604 -0.0065677604 -3.19815e-07 -2.7839732e-06 1.7250695e-06 9.9458711e-08 -0.0065677604 0 23169200 -0.0065677612 -0.0065677612 -3.1032395e-07 -3.1343528e-06 2.0790215e-06 1.2435949e-07 -0.0065677612 0 23169300 -0.0065677619 -0.0065677619 -3.0067497e-07 -3.0555677e-06 2.0280725e-06 1.2547027e-07 -0.0065677619 0 23169400 -0.0065677626 -0.0065677626 -2.9141907e-07 -2.977879e-06 1.9773047e-06 1.2631713e-07 -0.0065677626 0 23169500 -0.0065677633 -0.0065677633 -2.8253892e-07 -2.902415e-06 1.9279298e-06 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1.4661142e-08 -0.0065677844 0 23178600 -0.0065677845 -0.0065677845 -4.6346703e-08 -4.4583284e-07 2.9272228e-07 1.4070445e-08 -0.0065677845 0 23178700 -0.0065677846 -0.0065677846 -4.5816988e-08 -4.3919713e-07 2.8825352e-07 1.3492644e-08 -0.0065677846 0 23178800 -0.0065677847 -0.0065677847 -4.5299372e-08 -4.3271147e-07 2.8388588e-07 1.2927473e-08 -0.0065677847 0 23178900 -0.0065677848 -0.0065677848 -4.4793522e-08 -4.263719e-07 2.796167e-07 1.2374633e-08 -0.0065677848 0 23178956 -0.0065677849 -0.0065677849 -4.4515271e-08 -4.2288413e-07 2.7726801e-07 1.2070317e-08 -0.0065677849 0 Loop time of 46.5189 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656775798164 -0.00656778489608 -0.00656778489725 Force two-norm initial, final = 1.43831e-05 1.08076e-06 Force max component initial, final = 1.19356e-05 1.57475e-07 Final line search alpha, max atom move = 1 1.57475e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.752 | 41.752 | 41.752 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1912 | 1.1912 | 1.1912 | 0.0 | 2.56 Output | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.09 Modify | 0.092358 | 0.092358 | 0.092358 | 0.0 | 0.20 Other | | 3.439 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23178956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23178956 -0.006569306 -0.006569306 -0.0020987956 0.002915529 -0.0029904292 -0.0062214867 -0.006569306 0 23179000 -0.0065693094 -0.0065693094 -3.9233783e-06 0.00027953921 -0.00015103074 -0.00014027861 -0.0065693094 0 23179100 -0.006569311 -0.006569311 -4.6999327e-07 -3.54172e-06 2.2129914e-06 -8.1251224e-08 -0.006569311 0 23179200 -0.0065693125 -0.0065693125 -4.5539308e-07 -4.081263e-06 2.7508273e-06 -3.574354e-08 -0.0065693125 0 23179300 -0.006569314 -0.006569314 -4.40648e-07 -3.9836487e-06 2.6875585e-06 -2.5853816e-08 -0.006569314 0 23179400 -0.0065693154 -0.0065693154 -4.2653969e-07 -3.8870171e-06 2.6241273e-06 -1.6729249e-08 -0.0065693154 0 23179500 -0.0065693167 -0.0065693167 -4.1303814e-07 -3.7930624e-06 2.5623349e-06 -8.3869048e-09 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-0.0065693585 -6.8428661e-08 -6.5109132e-07 4.3882422e-07 6.9811156e-09 -0.0065693585 0 23188700 -0.0065693587 -0.0065693587 -6.766633e-08 -6.4208835e-07 4.3262621e-07 6.4631486e-09 -0.0065693587 0 23188800 -0.0065693589 -0.0065693589 -6.6920743e-08 -6.3327991e-07 4.2656215e-07 5.9555389e-09 -0.0065693589 0 23188900 -0.0065693591 -0.0065693591 -6.6191428e-08 -6.2466101e-07 4.2062862e-07 5.4581092e-09 -0.0065693591 0 23188956 -0.0065693592 -0.0065693592 -6.5789948e-08 -6.1991538e-07 4.1736161e-07 5.1839283e-09 -0.0065693592 0 Loop time of 46.5461 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656930604196 -0.00656935921261 -0.00656935921461 Force two-norm initial, final = 2.02055e-05 1.41383e-06 Force max component initial, final = 1.64214e-05 2.76474e-07 Final line search alpha, max atom move = 1 2.76474e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.09 | 42.09 | 42.09 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95267 | 0.95267 | 0.95267 | 0.0 | 2.05 Output | 0.023546 | 0.023546 | 0.023546 | 0.0 | 0.05 Modify | 0.047596 | 0.047596 | 0.047596 | 0.0 | 0.10 Other | | 3.432 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23188956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23188956 -0.0065711592 -0.0065711592 -0.0024664359 0.0038161293 -0.0038782726 -0.0073371644 -0.0065711592 0 23189000 -0.0065711642 -0.0065711642 -4.5937861e-06 0.0003600045 -0.00020651546 -0.0001672704 -0.0065711642 0 23189100 -0.0065711666 -0.0065711666 -5.5438512e-07 -3.4893394e-06 2.1921607e-06 -3.6597663e-07 -0.0065711666 0 23189200 -0.006571169 -0.006571169 -5.366759e-07 -4.2282688e-06 2.9179072e-06 -2.996661e-07 -0.006571169 0 23189300 -0.0065711712 -0.0065711712 -5.1882512e-07 -4.1310339e-06 2.8543393e-06 -2.7978081e-07 -0.0065711712 0 23189400 -0.0065711734 -0.0065711734 -5.01779e-07 -4.0341758e-06 2.7899882e-06 -2.6114939e-07 -0.0065711734 0 23189500 -0.0065711754 -0.0065711754 -4.8549814e-07 -3.9399414e-06 2.7272129e-06 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-2.9109533e-08 -0.0065712415 0 23198500 -0.0065712418 -0.0065712418 -8.5478267e-08 -7.3966732e-07 5.1250735e-07 -2.9274831e-08 -0.0065712418 0 23198600 -0.0065712421 -0.0065712421 -8.4587067e-08 -7.2989838e-07 5.0557463e-07 -2.9437447e-08 -0.0065712421 0 23198700 -0.0065712425 -0.0065712425 -8.3714839e-08 -7.2033531e-07 4.9878808e-07 -2.9597291e-08 -0.0065712425 0 23198800 -0.0065712428 -0.0065712428 -8.2861073e-08 -7.1097293e-07 4.9214405e-07 -2.9754341e-08 -0.0065712428 0 23198900 -0.0065712431 -0.0065712431 -8.202522e-08 -7.0180612e-07 4.8563894e-07 -2.9908483e-08 -0.0065712431 0 23198956 -0.0065712433 -0.0065712433 -8.1564789e-08 -6.967563e-07 4.8205547e-07 -2.9993534e-08 -0.0065712433 0 Loop time of 46.5756 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657115915355 -0.00657124331386 -0.00657124331711 Force two-norm initial, final = 2.4635e-05 1.80144e-06 Force max component initial, final = 1.93636e-05 3.82434e-07 Final line search alpha, max atom move = 1 3.82434e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.204 | 42.204 | 42.204 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3324 | 1.3324 | 1.3324 | 0.0 | 2.86 Output | 0.0030801 | 0.0030801 | 0.0030801 | 0.0 | 0.01 Modify | 0.032032 | 0.032032 | 0.032032 | 0.0 | 0.07 Other | | 3.004 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23198956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23198956 -0.0065731238 -0.0065731238 -0.0025528769 0.0046440101 -0.0046737785 -0.0076288622 -0.0065731238 0 23199000 -0.0065731301 -0.0065731301 -4.7018625e-06 0.00042768369 -0.0002655945 -0.00017619478 -0.0065731301 0 23199100 -0.006573133 -0.006573133 -5.3979424e-07 -2.590905e-06 1.5975897e-06 -6.2606741e-07 -0.006573133 0 23199200 -0.0065731358 -0.0065731358 -5.2242168e-07 -3.5304375e-06 2.5087617e-06 -5.4558919e-07 -0.0065731358 0 23199300 -0.0065731385 -0.0065731385 -5.0484459e-07 -3.4521165e-06 2.4569824e-06 -5.1939965e-07 -0.0065731385 0 23199400 -0.0065731411 -0.0065731411 -4.8808795e-07 -3.3731564e-06 2.4035969e-06 -4.9470426e-07 -0.0065731411 0 23199500 -0.0065731436 -0.0065731436 -4.721107e-07 -3.2963179e-06 2.3514613e-06 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-0.00657323 -0.00657323 -9.1655519e-08 -6.6078373e-07 4.7055144e-07 -8.473427e-08 -0.00657323 0 23208600 -0.0065732305 -0.0065732305 -9.0814954e-08 -6.5251959e-07 4.6446278e-07 -8.4388053e-08 -0.0065732305 0 23208700 -0.0065732309 -0.0065732309 -8.9991433e-08 -6.4442551e-07 4.5849969e-07 -8.4048475e-08 -0.0065732309 0 23208800 -0.0065732314 -0.0065732314 -8.918447e-08 -6.3649721e-07 4.5265903e-07 -8.3715236e-08 -0.0065732314 0 23208900 -0.0065732318 -0.0065732318 -8.8393592e-08 -6.2873054e-07 4.4693779e-07 -8.338803e-08 -0.0065732318 0 23208956 -0.0065732321 -0.0065732321 -8.7957565e-08 -6.2445032e-07 4.4378496e-07 -8.3207336e-08 -0.0065732321 0 Loop time of 46.4545 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657312377948 -0.00657323210045 -0.00657323210501 Force two-norm initial, final = 2.71684e-05 2.13556e-06 Force max component initial, final = 2.01301e-05 4.59714e-07 Final line search alpha, max atom move = 1 4.59714e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.575 | 41.575 | 41.575 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0113 | 1.0113 | 1.0113 | 0.0 | 2.18 Output | 0.039966 | 0.039966 | 0.039966 | 0.0 | 0.09 Modify | 0.070087 | 0.070087 | 0.070087 | 0.0 | 0.15 Other | | 3.758 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23208956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23208956 -0.0065748046 -0.0065748046 -0.002094513 0.0057609061 -0.0052996588 -0.0067447862 -0.0065748046 0 23209000 -0.0065748114 -0.0065748114 -3.783063e-06 0.00049123778 -0.00033958475 -0.00016300221 -0.0065748114 0 23209100 -0.0065748141 -0.0065748141 -4.1362665e-07 -9.8257443e-07 4.4720821e-07 -7.0551374e-07 -0.0065748141 0 23209200 -0.0065748167 -0.0065748167 -4.0096347e-07 -2.1450695e-06 1.5665604e-06 -6.2438126e-07 -0.0065748167 0 23209300 -0.0065748191 -0.0065748191 -3.878604e-07 -2.0999507e-06 1.5367799e-06 -6.0041046e-07 -0.0065748191 0 23209400 -0.0065748215 -0.0065748215 -3.7538472e-07 -2.0528086e-06 1.5043706e-06 -5.7771612e-07 -0.0065748215 0 23209500 -0.0065748238 -0.0065748238 -3.6350508e-07 -2.0069472e-06 1.4726934e-06 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23214900 -0.0065748907 -0.0065748907 -1.2076048e-07 -7.1088712e-07 5.2441631e-07 -1.7581063e-07 -0.0065748907 0 23215000 -0.0065748914 -0.0065748914 -1.1930641e-07 -6.9978025e-07 5.1593238e-07 -1.7407134e-07 -0.0065748914 0 23215100 -0.0065748922 -0.0065748922 -1.178921e-07 -6.889327e-07 5.0764326e-07 -1.7238686e-07 -0.0065748922 0 23215200 -0.0065748929 -0.0065748929 -1.1651604e-07 -6.7833752e-07 4.9954398e-07 -1.7075458e-07 -0.0065748929 0 23215300 -0.0065748936 -0.0065748936 -1.1517679e-07 -6.6798792e-07 4.9162967e-07 -1.691721e-07 -0.0065748936 0 23215400 -0.0065748943 -0.0065748943 -1.1387292e-07 -6.5787734e-07 4.8389563e-07 -1.6763706e-07 -0.0065748943 0 23215500 -0.0065748951 -0.0065748951 -1.1260312e-07 -6.4799935e-07 4.7633726e-07 -1.6614728e-07 -0.0065748951 0 23215600 -0.0065748958 -0.0065748958 -1.1136614e-07 -6.383478e-07 4.6895007e-07 -1.6470069e-07 -0.0065748958 0 23215700 -0.0065748964 -0.0065748964 -1.1016075e-07 -6.2891661e-07 4.6172969e-07 -1.6329533e-07 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-1.359491e-07 -0.0065749131 0 23218500 -0.0065749136 -0.0065749136 -8.5663431e-08 -4.3448229e-07 3.1269409e-07 -1.3520209e-07 -0.0065749136 0 23218600 -0.0065749142 -0.0065749142 -8.5026432e-08 -4.2945484e-07 3.0884348e-07 -1.3446794e-07 -0.0065749142 0 23218700 -0.0065749147 -0.0065749147 -8.4401224e-08 -4.2452808e-07 3.0507062e-07 -1.3374621e-07 -0.0065749147 0 23218800 -0.0065749153 -0.0065749153 -8.3787481e-08 -4.1969955e-07 3.0137362e-07 -1.3303652e-07 -0.0065749153 0 23218900 -0.0065749158 -0.0065749158 -8.3184877e-08 -4.1496678e-07 2.9775061e-07 -1.3233846e-07 -0.0065749158 0 23218956 -0.0065749161 -0.0065749161 -8.2852162e-08 -4.1235738e-07 2.9575338e-07 -1.3195248e-07 -0.0065749161 0 Loop time of 44.7501 on 1 procs for 10000 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657480462039 -0.00657491609899 -0.00657491610435 Force two-norm initial, final = 2.77657e-05 2.31584e-06 Force max component initial, final = 1.77944e-05 4.8642e-07 Final line search alpha, max atom move = 1 4.8642e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.935 | 39.935 | 39.935 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.063 | 1.063 | 1.063 | 0.0 | 2.38 Output | 0.060324 | 0.060324 | 0.060324 | 0.0 | 0.13 Modify | 0.047411 | 0.047411 | 0.047411 | 0.0 | 0.11 Other | | 3.645 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23218956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23218956 -0.0065759746 -0.0065759746 -0.0013862922 0.0061699189 -0.0057544437 -0.0045743517 -0.0065759746 0 23219000 -0.0065759805 -0.0065759805 -2.4420768e-06 0.0005034232 -0.00039687689 -0.00011387254 -0.0065759805 0 23219100 -0.0065759822 -0.0065759822 -2.3027405e-07 6.0456673e-07 -7.7242896e-07 -5.2295993e-07 -0.0065759822 0 23219200 -0.0065759839 -0.0065759839 -2.2467236e-07 -6.738205e-07 4.6014864e-07 -4.6034521e-07 -0.0065759839 0 23219300 -0.0065759855 -0.0065759855 -2.184447e-07 -6.6252098e-07 4.5425417e-07 -4.4706729e-07 -0.0065759855 0 23219400 -0.0065759871 -0.0065759871 -2.125149e-07 -6.4807654e-07 4.4499815e-07 -4.3446632e-07 -0.0065759871 0 23219500 -0.0065759886 -0.0065759886 -2.0686892e-07 -6.3403802e-07 4.3593181e-07 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23228500 -0.006576061 -0.006576061 -7.0564355e-08 -1.5927084e-07 9.6846939e-08 -1.4926916e-07 -0.006576061 0 23228600 -0.0065760615 -0.0065760615 -7.0189605e-08 -1.5771444e-07 9.5692182e-08 -1.4854655e-07 -0.0065760615 0 23228700 -0.006576062 -0.006576062 -6.9820504e-08 -1.5618763e-07 9.4560277e-08 -1.4783416e-07 -0.006576062 0 23228800 -0.0065760626 -0.0065760626 -6.945693e-08 -1.5468968e-07 9.3450643e-08 -1.4713175e-07 -0.0065760626 0 23228900 -0.0065760631 -0.0065760631 -6.909871e-08 -1.5321988e-07 9.2362762e-08 -1.4643901e-07 -0.0065760631 0 23228956 -0.0065760634 -0.0065760634 -6.89004e-08 -1.5240884e-07 9.1762852e-08 -1.4605522e-07 -0.0065760634 0 Loop time of 43.7978 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657597455126 -0.00657606336706 -0.00657606337223 Force two-norm initial, final = 2.56627e-05 2.27372e-06 Force max component initial, final = 1.62755e-05 4.46018e-07 Final line search alpha, max atom move = 1 4.46018e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.446 | 39.446 | 39.446 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0313 | 1.0313 | 1.0313 | 0.0 | 2.35 Output | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.09 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.25 Other | | 3.172 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23228956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23228956 -0.00657629 -0.00657629 -0.00029569974 0.0059397441 -0.0059321003 -0.00089474298 -0.00657629 0 23229000 -0.0065762946 -0.0065762946 -5.1461992e-07 0.00045862929 -0.00043593459 -2.4238557e-05 -0.0065762946 0 23229100 -0.0065762953 -0.0065762953 -8.0056141e-08 1.3321616e-06 -1.3717904e-06 -2.0053959e-07 -0.0065762953 0 23229200 -0.0065762959 -0.0065762959 -7.9985644e-08 7.4897525e-08 -1.3966452e-07 -1.7518994e-07 -0.0065762959 0 23229300 -0.0065762965 -0.0065762965 -7.928476e-08 6.999833e-08 -1.3416897e-07 -1.7368364e-07 -0.0065762965 0 23229400 -0.0065762971 -0.0065762971 -7.8603817e-08 6.8611907e-08 -1.3215427e-07 -1.7226909e-07 -0.0065762971 0 23229500 -0.0065762977 -0.0065762977 -7.7943582e-08 6.7268505e-08 -1.3020062e-07 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-5.7859951e-08 2.7022861e-08 -7.1511425e-08 -1.2909129e-07 -0.0065763252 0 23235000 -0.0065763256 -0.0065763256 -5.7633216e-08 2.6647727e-08 -7.0937914e-08 -1.2860946e-07 -0.0065763256 0 23235100 -0.0065763261 -0.0065763261 -5.7409206e-08 2.6280379e-08 -7.0374971e-08 -1.2813303e-07 -0.0065763261 0 23235200 -0.0065763265 -0.0065763265 -5.7187842e-08 2.5920644e-08 -6.9822324e-08 -1.2766185e-07 -0.0065763265 0 23235300 -0.006576327 -0.006576327 -5.6969066e-08 2.5568312e-08 -6.927972e-08 -1.2719579e-07 -0.006576327 0 23235400 -0.0065763274 -0.0065763274 -5.675282e-08 2.5223205e-08 -6.8746904e-08 -1.2673476e-07 -0.0065763274 0 23235500 -0.0065763278 -0.0065763278 -5.6539038e-08 2.488515e-08 -6.8223638e-08 -1.2627863e-07 -0.0065763278 0 23235600 -0.0065763283 -0.0065763283 -5.6327676e-08 2.4553943e-08 -6.7709683e-08 -1.2582729e-07 -0.0065763283 0 23235700 -0.0065763287 -0.0065763287 -5.6118672e-08 2.4229436e-08 -6.7204811e-08 -1.2538064e-07 -0.0065763287 0 23235800 -0.0065763291 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-0.0065763367 -5.2534906e-08 1.9138019e-08 -5.9075077e-08 -1.1766766e-07 -0.0065763367 0 23237700 -0.0065763371 -0.0065763371 -5.2363998e-08 1.8917629e-08 -5.8712332e-08 -1.1729729e-07 -0.0065763371 0 23237800 -0.0065763375 -0.0065763375 -5.219463e-08 1.8701237e-08 -5.8355089e-08 -1.1693004e-07 -0.0065763375 0 23237900 -0.0065763379 -0.0065763379 -5.2026793e-08 1.8488723e-08 -5.8003225e-08 -1.1656588e-07 -0.0065763379 0 23238000 -0.0065763383 -0.0065763383 -5.186044e-08 1.8280023e-08 -5.7656613e-08 -1.1620473e-07 -0.0065763383 0 23238100 -0.0065763387 -0.0065763387 -5.1695551e-08 1.8075041e-08 -5.7315128e-08 -1.1584657e-07 -0.0065763387 0 23238200 -0.0065763391 -0.0065763391 -5.1532104e-08 1.7873691e-08 -5.6978678e-08 -1.1549132e-07 -0.0065763391 0 23238300 -0.0065763395 -0.0065763395 -5.1370084e-08 1.7675868e-08 -5.6647145e-08 -1.1513898e-07 -0.0065763395 0 23238400 -0.0065763399 -0.0065763399 -5.1209451e-08 1.748151e-08 -5.6320409e-08 -1.1478946e-07 -0.0065763399 0 23238500 -0.0065763403 -0.0065763403 -5.1050189e-08 1.7290539e-08 -5.5998374e-08 -1.1444273e-07 -0.0065763403 0 23238600 -0.0065763407 -0.0065763407 -5.0892278e-08 1.7102864e-08 -5.5680933e-08 -1.1409877e-07 -0.0065763407 0 23238700 -0.0065763411 -0.0065763411 -5.0735685e-08 1.6918428e-08 -5.5367995e-08 -1.1375749e-07 -0.0065763411 0 23238800 -0.0065763415 -0.0065763415 -5.0580405e-08 1.6737129e-08 -5.5059453e-08 -1.1341889e-07 -0.0065763415 0 23238900 -0.0065763418 -0.0065763418 -5.0426409e-08 1.655892e-08 -5.4755222e-08 -1.1308292e-07 -0.0065763418 0 23238956 -0.0065763421 -0.0065763421 -5.0340723e-08 1.6460446e-08 -5.4586697e-08 -1.1289592e-07 -0.0065763421 0 Loop time of 43.8548 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657629003943 -0.00657634206423 -0.00657634206813 Force two-norm initial, final = 2.2407e-05 1.974e-06 Force max component initial, final = 1.56669e-05 3.4948e-07 Final line search alpha, max atom move = 1 3.4948e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0935 | 1.0935 | 1.0935 | 0.0 | 2.49 Output | 0.019489 | 0.019489 | 0.019489 | 0.0 | 0.04 Modify | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.15 Other | | 3.434 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23238956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23238956 -0.006575236 -0.006575236 0.0014464063 0.0057224709 -0.005732379 0.004349127 -0.006575236 0 23239000 -0.006575241 -0.006575241 2.4209823e-06 0.00037961876 -0.00047105454 9.8698723e-05 -0.006575241 0 23239100 -0.0065752419 -0.0065752419 -7.5761822e-08 4.7955564e-07 -4.2687851e-07 -2.7996259e-07 -0.0065752419 0 23239200 -0.0065752427 -0.0065752427 -7.2985958e-08 -6.5168212e-07 7.2095877e-07 -2.8823452e-07 -0.0065752427 0 23239300 -0.0065752435 -0.0065752435 -7.0030286e-08 -6.3427303e-07 7.0168874e-07 -2.7750657e-07 -0.0065752435 0 23239400 -0.0065752442 -0.0065752442 -6.7273317e-08 -6.1433591e-07 6.7995197e-07 -2.67436e-07 -0.0065752442 0 23239500 -0.0065752449 -0.0065752449 -6.4702747e-08 -5.9505322e-07 6.5886213e-07 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1.51196e-05 2.63184e-07 Final line search alpha, max atom move = 1 2.63184e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.099 | 39.099 | 39.099 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2186 | 1.2186 | 1.2186 | 0.0 | 2.78 Output | 0.0033076 | 0.0033076 | 0.0033076 | 0.0 | 0.01 Modify | 0.047327 | 0.047327 | 0.047327 | 0.0 | 0.11 Other | | 3.474 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23248956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23248956 -0.0065727276 -0.0065727276 0.0032911567 0.0047913617 -0.0054352494 0.010517358 -0.0065727276 0 23249000 -0.0065727371 -0.0065727371 5.4787999e-06 0.00025050228 -0.00048355385 0.00024948797 -0.0065727371 0 23249100 -0.0065727412 -0.0065727412 -2.5554663e-07 -1.9534575e-06 2.8127325e-06 -1.6259149e-06 -0.0065727412 0 23249200 -0.0065727451 -0.0065727451 -2.3614505e-07 -2.8019035e-06 3.7244726e-06 -1.6310042e-06 -0.0065727451 0 23249300 -0.0065727487 -0.0065727487 -2.1793318e-07 -2.7175127e-06 3.6200984e-06 -1.5563853e-06 -0.0065727487 0 23249400 -0.0065727522 -0.0065727522 -2.0102839e-07 -2.6336419e-06 3.5165169e-06 -1.4859603e-06 -0.0065727522 0 23249500 -0.0065727555 -0.0065727555 -1.8533979e-07 -2.5528187e-06 3.4162146e-06 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-0.0065728298 -3.5347092e-09 -2.7764256e-07 3.8345143e-07 -1.1641299e-07 -0.0065728298 0 23258600 -0.0065728301 -0.0065728301 -3.6840267e-09 -2.7234767e-07 3.7593858e-07 -1.1464299e-07 -0.0065728301 0 23258700 -0.0065728303 -0.0065728303 -3.8314614e-09 -2.6717976e-07 3.6860468e-07 -1.129193e-07 -0.0065728303 0 23258800 -0.0065728305 -0.0065728305 -3.9769685e-09 -2.6213523e-07 3.6144469e-07 -1.1124037e-07 -0.0065728305 0 23258900 -0.0065728307 -0.0065728307 -4.1205136e-09 -2.5721062e-07 3.5445379e-07 -1.0960471e-07 -0.0065728307 0 23258956 -0.0065728308 -0.0065728308 -4.2000227e-09 -2.5450393e-07 3.5061098e-07 -1.0870712e-07 -0.0065728308 0 Loop time of 44.0103 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657272761293 -0.00657283080747 -0.00657283080955 Force two-norm initial, final = 3.43317e-05 1.44101e-06 Force max component initial, final = 2.77426e-05 2.09646e-07 Final line search alpha, max atom move = 1 2.09646e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.342 | 39.342 | 39.342 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97893 | 0.97893 | 0.97893 | 0.0 | 2.22 Output | 0.0034122 | 0.0034122 | 0.0034122 | 0.0 | 0.01 Modify | 0.071859 | 0.071859 | 0.071859 | 0.0 | 0.16 Other | | 3.615 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23258956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23258956 -0.0065687384 -0.0065687384 0.0052965176 0.003639747 -0.0046388292 0.016888635 -0.0065687384 0 23259000 -0.0065687571 -0.0065687571 8.9751668e-06 9.3388644e-05 -0.00046512477 0.00039866162 -0.0065687571 0 23259100 -0.0065687681 -0.0065687681 -5.0107819e-07 -4.7098386e-06 8.1122005e-06 -4.9055965e-06 -0.0065687681 0 23259200 -0.0065687785 -0.0065687785 -4.5302402e-07 -5.1800985e-06 8.6493814e-06 -4.8283549e-06 -0.0065687785 0 23259300 -0.0065687883 -0.0065687883 -4.0851613e-07 -5.0112356e-06 8.3942227e-06 -4.6085355e-06 -0.0065687883 0 23259400 -0.0065687976 -0.0065687976 -3.6749624e-07 -4.8473941e-06 8.1460064e-06 -4.4011011e-06 -0.0065687976 0 23259500 -0.0065688064 -0.0065688064 -3.2970404e-07 -4.6901632e-06 7.9063038e-06 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-2.8585043e-06 -0.0065688674 0 23260500 -0.0065688726 -0.0065688726 -8.4159744e-08 -3.420224e-06 5.913268e-06 -2.7455232e-06 -0.0065688726 0 23260600 -0.0065688776 -0.0065688776 -6.9307664e-08 -3.3183141e-06 5.7487131e-06 -2.638322e-06 -0.0065688776 0 23260700 -0.0065688823 -0.0065688823 -5.5720407e-08 -3.2201802e-06 5.5895774e-06 -2.5365584e-06 -0.0065688823 0 23260800 -0.0065688868 -0.0065688868 -4.3301965e-08 -3.1256582e-06 5.4356644e-06 -2.4399121e-06 -0.0065688868 0 23260900 -0.0065688911 -0.0065688911 -3.1963421e-08 -3.034592e-06 5.2867855e-06 -2.3480838e-06 -0.0065688911 0 23261000 -0.0065688952 -0.0065688952 -2.1622411e-08 -2.9468335e-06 5.1427594e-06 -2.2607931e-06 -0.0065688952 0 23261100 -0.0065688991 -0.0065688991 -1.2202653e-08 -2.8622418e-06 5.0034116e-06 -2.1777778e-06 -0.0065688991 0 23261200 -0.0065689029 -0.0065689029 -3.6334933e-09 -2.780683e-06 4.8685747e-06 -2.0987921e-06 -0.0065689029 0 23261300 -0.0065689065 -0.0065689065 4.1505239e-09 -2.7020298e-06 4.7380875e-06 -2.0236062e-06 -0.0065689065 0 23261400 -0.0065689099 -0.0065689099 1.1209995e-08 -2.6261608e-06 4.6117952e-06 -1.9520044e-06 -0.0065689099 0 23261500 -0.0065689132 -0.0065689132 1.7601037e-08 -2.5529608e-06 4.4895488e-06 -1.8837849e-06 -0.0065689132 0 23261600 -0.0065689163 -0.0065689163 2.3375646e-08 -2.4823198e-06 4.371205e-06 -1.8187582e-06 -0.0065689163 0 23261700 -0.0065689193 -0.0065689193 2.8581939e-08 -2.4141332e-06 4.256626e-06 -1.756747e-06 -0.0065689193 0 23261800 -0.0065689222 -0.0065689222 3.3264494e-08 -2.3483013e-06 4.1456793e-06 -1.6975846e-06 -0.0065689222 0 23261900 -0.006568925 -0.006568925 3.7464563e-08 -2.2847289e-06 4.0382374e-06 -1.6411148e-06 -0.006568925 0 23262000 -0.0065689277 -0.0065689277 4.1220337e-08 -2.2233254e-06 3.9341774e-06 -1.5871909e-06 -0.0065689277 0 23262100 -0.0065689302 -0.0065689302 4.4567198e-08 -2.1640044e-06 3.8333813e-06 -1.5356753e-06 -0.0065689302 0 23262200 -0.0065689327 -0.0065689327 4.7537876e-08 -2.1066832e-06 3.7357354e-06 -1.4864386e-06 -0.0065689327 0 23262300 -0.0065689351 -0.0065689351 5.0162649e-08 -2.0512832e-06 3.6411304e-06 -1.4393593e-06 -0.0065689351 0 23262400 -0.0065689373 -0.0065689373 5.2469558e-08 -1.9977291e-06 3.5494609e-06 -1.3943231e-06 -0.0065689373 0 23262500 -0.0065689395 -0.0065689395 5.4484545e-08 -1.945949e-06 3.4606255e-06 -1.3512228e-06 -0.0065689395 0 23262600 -0.0065689417 -0.0065689417 5.6231606e-08 -1.8958744e-06 3.3745266e-06 -1.3099573e-06 -0.0065689417 0 23262700 -0.0065689437 -0.0065689437 5.773295e-08 -1.8474397e-06 3.2910702e-06 -1.2704316e-06 -0.0065689437 0 23262800 -0.0065689457 -0.0065689457 5.90091e-08 -1.8005821e-06 3.2101658e-06 -1.2325564e-06 -0.0065689457 0 23262900 -0.0065689476 -0.0065689476 6.0079035e-08 -1.7552417e-06 3.1317262e-06 -1.1962474e-06 -0.0065689476 0 23263000 -0.0065689494 -0.0065689494 6.0960324e-08 -1.7113611e-06 3.0556674e-06 -1.1614253e-06 -0.0065689494 0 23263100 -0.0065689512 -0.0065689512 6.1669176e-08 -1.6688854e-06 2.9819085e-06 -1.1280156e-06 -0.0065689512 0 23263200 -0.0065689529 -0.0065689529 6.22206e-08 -1.6277621e-06 2.9103715e-06 -1.0959477e-06 -0.0065689529 0 23263300 -0.0065689546 -0.0065689546 6.2628454e-08 -1.5879408e-06 2.8409815e-06 -1.0651553e-06 -0.0065689546 0 23263400 -0.0065689562 -0.0065689562 6.290552e-08 -1.5493736e-06 2.773666e-06 -1.0355759e-06 -0.0065689562 0 23263500 -0.0065689577 -0.0065689577 6.3063633e-08 -1.5120141e-06 2.7083554e-06 -1.0071504e-06 -0.0065689577 0 23263600 -0.0065689592 -0.0065689592 6.3113684e-08 -1.4758182e-06 2.6449823e-06 -9.7982305e-07 -0.0065689592 0 23263700 -0.0065689607 -0.0065689607 6.3065766e-08 -1.4407436e-06 2.5834821e-06 -9.5354124e-07 -0.0065689607 0 23263800 -0.0065689621 -0.0065689621 6.2929158e-08 -1.4067496e-06 2.5237924e-06 -9.2825529e-07 -0.0065689621 0 23263900 -0.0065689635 -0.0065689635 6.2712431e-08 -1.3737973e-06 2.4658528e-06 -9.0391823e-07 -0.0065689635 0 23264000 -0.0065689648 -0.0065689648 6.2423487e-08 -1.3418493e-06 2.4096055e-06 -8.8048569e-07 -0.0065689648 0 23264100 -0.0065689661 -0.0065689661 6.2069599e-08 -1.3108699e-06 2.3549944e-06 -8.5791572e-07 -0.0065689661 0 23264200 -0.0065689674 -0.0065689674 6.1657489e-08 -1.2808246e-06 2.3019657e-06 -8.3616861e-07 -0.0065689674 0 23264300 -0.0065689686 -0.0065689686 6.1193326e-08 -1.2516805e-06 2.2504673e-06 -8.1520681e-07 -0.0065689686 0 23264400 -0.0065689698 -0.0065689698 6.068279e-08 -1.2234058e-06 2.200449e-06 -7.9499477e-07 -0.0065689698 0 23264500 -0.0065689709 -0.0065689709 6.0131114e-08 -1.1959703e-06 2.1518624e-06 -7.7549882e-07 -0.0065689709 0 23264600 -0.0065689721 -0.0065689721 5.9543103e-08 -1.1693446e-06 2.1046609e-06 -7.5668708e-07 -0.0065689721 0 23264700 -0.0065689732 -0.0065689732 5.8923169e-08 -1.1435007e-06 2.0587995e-06 -7.3852932e-07 -0.0065689732 0 23264800 -0.0065689742 -0.0065689742 5.8275377e-08 -1.1184116e-06 2.0142346e-06 -7.209969e-07 -0.0065689742 0 23264900 -0.0065689753 -0.0065689753 5.7603439e-08 -1.0940515e-06 1.9709244e-06 -7.0406264e-07 -0.0065689753 0 23265000 -0.0065689763 -0.0065689763 5.6910775e-08 -1.0703954e-06 1.9288285e-06 -6.8770078e-07 -0.0065689763 0 23265100 -0.0065689773 -0.0065689773 5.6200487e-08 -1.0474194e-06 1.8879077e-06 -6.7188686e-07 -0.0065689773 0 23265200 -0.0065689783 -0.0065689783 5.5475467e-08 -1.0251005e-06 1.8481245e-06 -6.5659763e-07 -0.0065689783 0 23265300 -0.0065689792 -0.0065689792 5.4738296e-08 -1.0034165e-06 1.8094425e-06 -6.4181107e-07 -0.0065689792 0 23265400 -0.0065689801 -0.0065689801 5.3991389e-08 -9.823462e-07 1.7718266e-06 -6.2750619e-07 -0.0065689801 0 23265500 -0.006568981 -0.006568981 5.3236921e-08 -9.6186899e-07 1.7352428e-06 -6.1366307e-07 -0.006568981 0 23265600 -0.0065689819 -0.0065689819 5.247686e-08 -9.4196521e-07 1.6996586e-06 -6.0026281e-07 -0.0065689819 0 23265700 -0.0065689828 -0.0065689828 5.1713027e-08 -9.2261586e-07 1.6650423e-06 -5.8728737e-07 -0.0065689828 0 23265800 -0.0065689836 -0.0065689836 5.0947066e-08 -9.0380268e-07 1.6313635e-06 -5.7471961e-07 -0.0065689836 0 23265900 -0.0065689844 -0.0065689844 5.0180464e-08 -8.8550807e-07 1.5985927e-06 -5.625432e-07 -0.0065689844 0 23266000 -0.0065689852 -0.0065689852 4.9414564e-08 -8.6771508e-07 1.5667014e-06 -5.5074265e-07 -0.0065689852 0 23266100 -0.006568986 -0.006568986 4.8650602e-08 -8.504074e-07 1.5356623e-06 -5.393031e-07 -0.006568986 0 23266200 -0.0065689868 -0.0065689868 4.7889664e-08 -8.335693e-07 1.5054488e-06 -5.282105e-07 -0.0065689868 0 23266300 -0.0065689875 -0.0065689875 4.7132737e-08 -8.1718565e-07 1.4760353e-06 -5.174514e-07 -0.0065689875 0 23266400 -0.0065689883 -0.0065689883 4.6380725e-08 -8.0124184e-07 1.447397e-06 -5.0701294e-07 -0.0065689883 0 23266500 -0.006568989 -0.006568989 4.5634407e-08 -7.857238e-07 1.41951e-06 -4.9688295e-07 -0.006568989 0 23266600 -0.0065689897 -0.0065689897 4.4894505e-08 -7.7061798e-07 1.3923512e-06 -4.8704973e-07 -0.0065689897 0 23266700 -0.0065689904 -0.0065689904 4.4161644e-08 -7.5591129e-07 1.3658984e-06 -4.7750214e-07 -0.0065689904 0 23266800 -0.0065689911 -0.0065689911 4.3436378e-08 -7.4159115e-07 1.3401298e-06 -4.6822955e-07 -0.0065689911 0 23266900 -0.0065689917 -0.0065689917 4.2719195e-08 -7.2764537e-07 1.3150248e-06 -4.5922183e-07 -0.0065689917 0 23267000 -0.0065689924 -0.0065689924 4.2010527e-08 -7.1406226e-07 1.2905631e-06 -4.5046924e-07 -0.0065689924 0 23267100 -0.006568993 -0.006568993 4.1310743e-08 -7.0083047e-07 1.2667252e-06 -4.419625e-07 -0.006568993 0 23267200 -0.0065689937 -0.0065689937 4.0620165e-08 -6.8793912e-07 1.2434924e-06 -4.3369275e-07 -0.0065689937 0 23267300 -0.0065689943 -0.0065689943 3.9939069e-08 -6.7537765e-07 1.2208464e-06 -4.256515e-07 -0.0065689943 0 23267400 -0.0065689949 -0.0065689949 3.9267675e-08 -6.6313592e-07 1.1987696e-06 -4.1783064e-07 -0.0065689949 0 23267500 -0.0065689955 -0.0065689955 3.8606181e-08 -6.512041e-07 1.177245e-06 -4.1022238e-07 -0.0065689955 0 23267600 -0.0065689961 -0.0065689961 3.7954742e-08 -6.3957273e-07 1.1562562e-06 -4.0281926e-07 -0.0065689961 0 23267700 -0.0065689966 -0.0065689966 3.7313469e-08 -6.2823266e-07 1.1357873e-06 -3.9561421e-07 -0.0065689966 0 23267800 -0.0065689972 -0.0065689972 3.6682462e-08 -6.1717506e-07 1.1158228e-06 -3.8860035e-07 -0.0065689972 0 23267900 -0.0065689977 -0.0065689977 3.6061769e-08 -6.0639141e-07 1.0963479e-06 -3.8177116e-07 -0.0065689977 0 23268000 -0.0065689983 -0.0065689983 3.5451448e-08 -5.9587347e-07 1.0773482e-06 -3.7512036e-07 -0.0065689983 0 23268100 -0.0065689988 -0.0065689988 3.4851492e-08 -5.8561329e-07 1.0588097e-06 -3.6864194e-07 -0.0065689988 0 23268200 -0.0065689994 -0.0065689994 3.4261917e-08 -5.7560317e-07 1.040719e-06 -3.6233012e-07 -0.0065689994 0 23268300 -0.0065689999 -0.0065689999 3.3682689e-08 -5.6583569e-07 1.0230631e-06 -3.5617935e-07 -0.0065689999 0 23268400 -0.0065690004 -0.0065690004 3.3113761e-08 -5.5630368e-07 1.0058293e-06 -3.5018436e-07 -0.0065690004 0 23268500 -0.0065690009 -0.0065690009 3.2555077e-08 -5.4700021e-07 9.8900545e-07 -3.4434001e-07 -0.0065690009 0 23268600 -0.0065690014 -0.0065690014 3.2006587e-08 -5.3791853e-07 9.725797e-07 -3.386414e-07 -0.0065690014 0 23268700 -0.0065690019 -0.0065690019 3.146819e-08 -5.2905221e-07 9.5654063e-07 -3.3308385e-07 -0.0065690019 0 23268800 -0.0065690023 -0.0065690023 3.0939799e-08 -5.2039497e-07 9.4087717e-07 -3.276628e-07 -0.0065690023 0 23268900 -0.0065690028 -0.0065690028 3.0421317e-08 -5.1194074e-07 9.2557862e-07 -3.2237393e-07 -0.0065690028 0 23268956 -0.0065690031 -0.0065690031 3.0135256e-08 -5.0729285e-07 9.1716695e-07 -3.1946833e-07 -0.0065690031 0 Loop time of 43.9729 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065687384246 -0.00656900305691 -0.00656900306153 Force two-norm initial, final = 4.84302e-05 2.14923e-06 Force max component initial, final = 4.45572e-05 5.11759e-07 Final line search alpha, max atom move = 1 5.11759e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0571 | 1.0571 | 1.0571 | 0.0 | 2.40 Output | 0.044104 | 0.044104 | 0.044104 | 0.0 | 0.10 Modify | 0.071932 | 0.071932 | 0.071932 | 0.0 | 0.16 Other | | 3.318 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23268956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23268956 -0.0065636551 -0.0065636551 0.0069621549 0.0023816316 -0.0038752617 0.022380095 -0.0065636551 0 23269000 -0.0065636858 -0.0065636858 1.2290902e-05 -5.1933297e-05 -0.00043458978 0.00052339578 -0.0065636858 0 23269100 -0.0065637057 -0.0065637057 -5.783404e-07 -5.9463007e-06 1.4027385e-05 -9.8161055e-06 -0.0065637057 0 23269200 -0.0065637244 -0.0065637244 -5.0236795e-07 -6.0916136e-06 1.41586e-05 -9.5740898e-06 -0.0065637244 0 23269300 -0.0065637421 -0.0065637421 -4.3258691e-07 -5.8767382e-06 1.3719741e-05 -9.1407637e-06 -0.0065637421 0 23269400 -0.0065637589 -0.0065637589 -3.6890539e-07 -5.6703913e-06 1.3295918e-05 -8.7322433e-06 -0.0065637589 0 23269500 -0.0065637747 -0.0065637747 -3.1083408e-07 -5.4732713e-06 1.2887713e-05 -8.3469444e-06 -0.0065637747 0 23269600 -0.0065637897 -0.0065637897 -2.579224e-07 -5.2848892e-06 1.2494483e-05 -7.9833609e-06 -0.0065637897 0 23269700 -0.0065638039 -0.0065638039 -2.0975524e-07 -5.1047829e-06 1.211561e-05 -7.6400931e-06 -0.0065638039 0 23269800 -0.0065638173 -0.0065638173 -1.6595016e-07 -4.9325186e-06 1.1750508e-05 -7.3158394e-06 -0.0065638173 0 23269900 -0.0065638301 -0.0065638301 -1.2615479e-07 -4.7676888e-06 1.1398613e-05 -7.0093888e-06 -0.0065638301 0 23270000 -0.0065638422 -0.0065638422 -9.0044481e-08 -4.6099104e-06 1.1059392e-05 -6.7196149e-06 -0.0065638422 0 23270100 -0.0065638537 -0.0065638537 -5.732009e-08 -4.4588235e-06 1.0732332e-05 -6.4454688e-06 -0.0065638537 0 23270200 -0.0065638647 -0.0065638647 -2.7706009e-08 -4.3140891e-06 1.0416945e-05 -6.1859739e-06 -0.0065638647 0 23270300 -0.0065638751 -0.0065638751 -9.4826596e-10 -4.1753883e-06 1.0112764e-05 -5.9402206e-06 -0.0065638751 0 23270400 -0.006563885 -0.006563885 2.3187103e-08 -4.0424209e-06 9.8193436e-06 -5.7073613e-06 -0.006563885 0 23270500 -0.0065638944 -0.0065638944 4.49157e-08 -3.9149039e-06 9.5362568e-06 -5.4866058e-06 -0.0065638944 0 23270600 -0.0065639034 -0.0065639034 6.4436152e-08 -3.7925704e-06 9.2630962e-06 -5.2772173e-06 -0.0065639034 0 23270700 -0.006563912 -0.006563912 8.1931455e-08 -3.6751689e-06 8.9994719e-06 -5.0785086e-06 -0.006563912 0 23270800 -0.0065639202 -0.0065639202 9.7570178e-08 -3.562462e-06 8.7450109e-06 -4.8898383e-06 -0.0065639202 0 23270900 -0.006563928 -0.006563928 1.1150764e-07 -3.4542255e-06 8.4993563e-06 -4.7106078e-06 -0.006563928 0 23271000 -0.0065639355 -0.0065639355 1.2388686e-07 -3.3502478e-06 8.2621665e-06 -4.5402581e-06 -0.0065639355 0 23271100 -0.0065639426 -0.0065639426 1.3483963e-07 -3.2503287e-06 8.0331145e-06 -4.3782669e-06 -0.0065639426 0 23271136 -0.0065639451 -0.0065639451 1.3835885e-07 -3.2162806e-06 7.9548105e-06 -4.3234533e-06 -0.0065639451 0 Loop time of 9.57099 on 1 procs for 2180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656365508023 -0.00656394507811 -0.00656394507811 Force two-norm initial, final = 6.20238e-05 8.30283e-06 Force max component initial, final = 5.90636e-05 2.72173e-06 Final line search alpha, max atom move = 0.5 1.36087e-06 Iterations, force evaluations = 2180 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7502 | 8.7502 | 8.7502 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32349 | 0.32349 | 0.32349 | 0.0 | 3.38 Output | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Modify | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.02 Other | | 0.4943 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23271136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23271136 -0.0065572461 -0.0065572461 0.0087384835 0.0010278926 -0.0027232642 0.027910822 -0.0065572461 0 23271200 -0.0065573152 -0.0065573152 -1.1581425e-06 -4.7025688e-05 -6.5533287e-05 0.00010908455 -0.0065573152 0 23271300 -0.0065573699 -0.0065573699 -2.1766372e-06 -7.8574302e-06 2.8076163e-05 -2.6748644e-05 -0.0065573699 0 23271400 -0.0065574214 -0.0065574214 -1.9404111e-06 -7.542012e-06 2.7186604e-05 -2.5465825e-05 -0.0065574214 0 23271500 -0.0065574699 -0.0065574699 -1.7249496e-06 -7.2160332e-06 2.6251449e-05 -2.4210265e-05 -0.0065574699 0 23271600 -0.0065575156 -0.0065575156 -1.528641e-06 -6.9082721e-06 2.5355558e-05 -2.3033209e-05 -0.0065575156 0 23271700 -0.0065575586 -0.0065575586 -1.3498509e-06 -6.61764e-06 2.4497154e-05 -2.1929066e-05 -0.0065575586 0 23271800 -0.0065575992 -0.0065575992 -1.1870847e-06 -6.3430028e-06 2.3674415e-05 -2.0892666e-05 -0.0065575992 0 23271900 -0.0065576375 -0.0065576375 -1.0389759e-06 -6.0833111e-06 2.2885622e-05 -1.9919239e-05 -0.0065576375 0 23272000 -0.0065576737 -0.0065576737 -9.0427448e-07 -5.8375941e-06 2.2129154e-05 -1.9004383e-05 -0.0065576737 0 23272100 -0.0065577079 -0.0065577079 -7.8183698e-07 -5.6049527e-06 2.1403476e-05 -1.8144034e-05 -0.0065577079 0 23272200 -0.0065577404 -0.0065577404 -6.7061702e-07 -5.3845536e-06 2.0707142e-05 -1.7334439e-05 -0.0065577404 0 23272300 -0.0065577711 -0.0065577711 -5.6965705e-07 -5.1756243e-06 2.003878e-05 -1.6572127e-05 -0.0065577711 0 23272400 -0.0065578002 -0.0065578002 -4.7808055e-07 -4.9774477e-06 1.9397095e-05 -1.5853889e-05 -0.0065578002 0 23272500 -0.0065578278 -0.0065578278 -3.9508516e-07 -4.7893582e-06 1.878086e-05 -1.5176758e-05 -0.0065578278 0 23272600 -0.006557854 -0.006557854 -3.1993623e-07 -4.6107374e-06 1.8188913e-05 -1.4537984e-05 -0.006557854 0 23272700 -0.0065578789 -0.0065578789 -2.5196109e-07 -4.4410102e-06 1.7620151e-05 -1.3935024e-05 -0.0065578789 0 23272800 -0.0065579026 -0.0065579026 -1.9054368e-07 -4.2796417e-06 1.707353e-05 -1.336552e-05 -0.0065579026 0 23272900 -0.0065579252 -0.0065579252 -1.351198e-07 -4.1261341e-06 1.654806e-05 -1.2827286e-05 -0.0065579252 0 23273000 -0.0065579467 -0.0065579467 -8.5172699e-08 -3.9800234e-06 1.60428e-05 -1.2318295e-05 -0.0065579467 0 23273100 -0.0065579672 -0.0065579672 -4.0228993e-08 -3.8408776e-06 1.5556857e-05 -1.1836666e-05 -0.0065579672 0 23273200 -0.0065579868 -0.0065579868 1.4492709e-10 -3.7082934e-06 1.5089383e-05 -1.1380655e-05 -0.0065579868 0 23273300 -0.0065580055 -0.0065580055 3.6346287e-08 -3.5818947e-06 1.4639572e-05 -1.0948639e-05 -0.0065580055 0 23273400 -0.0065580234 -0.0065580234 6.8739003e-08 -3.4613304e-06 1.4206658e-05 -1.0539111e-05 -0.0065580234 0 23273500 -0.0065580405 -0.0065580405 9.7656443e-08 -3.3462723e-06 1.3789913e-05 -1.0150671e-05 -0.0065580405 0 23273600 -0.0065580568 -0.0065580568 1.2340403e-07 -3.2364137e-06 1.3388643e-05 -9.7820169e-06 -0.0065580568 0 23273700 -0.0065580725 -0.0065580725 1.4626155e-07 -3.1314677e-06 1.3002188e-05 -9.4319356e-06 -0.0065580725 0 23273800 -0.0065580876 -0.0065580876 1.6648533e-07 -3.031166e-06 1.2629921e-05 -9.0992988e-06 -0.0065580876 0 23273900 -0.006558102 -0.006558102 1.8431015e-07 -2.9352569e-06 1.2271243e-05 -8.7830556e-06 -0.006558102 0 23274000 -0.0065581159 -0.0065581159 1.9995109e-07 -2.8435051e-06 1.1925585e-05 -8.4822264e-06 -0.0065581159 0 23274100 -0.0065581292 -0.0065581292 2.1360515e-07 -2.7556897e-06 1.1592403e-05 -8.1958982e-06 -0.0065581292 0 23274200 -0.006558142 -0.006558142 2.2545272e-07 -2.6716036e-06 1.1271181e-05 -7.9232192e-06 -0.006558142 0 23274300 -0.0065581543 -0.0065581543 2.3565903e-07 -2.5910523e-06 1.0961424e-05 -7.6633946e-06 -0.0065581543 0 23274400 -0.0065581662 -0.0065581662 2.4437535e-07 -2.5138534e-06 1.0662662e-05 -7.4156824e-06 -0.0065581662 0 23274500 -0.0065581777 -0.0065581777 2.5174018e-07 -2.4398353e-06 1.0374445e-05 -7.1793895e-06 -0.0065581777 0 23274600 -0.0065581887 -0.0065581887 2.5788028e-07 -2.3688368e-06 1.0096346e-05 -6.9538681e-06 -0.0065581887 0 23274700 -0.0065581994 -0.0065581994 2.6291168e-07 -2.3007062e-06 9.8279539e-06 -6.7385126e-06 -0.0065581994 0 23274800 -0.0065582097 -0.0065582097 2.6694056e-07 -2.235301e-06 9.5688792e-06 -6.5327565e-06 -0.0065582097 0 23274900 -0.0065582197 -0.0065582197 2.7006401e-07 -2.1724866e-06 9.3187484e-06 -6.3360697e-06 -0.0065582197 0 23275000 -0.0065582293 -0.0065582293 2.7237089e-07 -2.1121366e-06 9.077205e-06 -6.1479557e-06 -0.0065582293 0 23275100 -0.0065582386 -0.0065582386 2.7394241e-07 -2.0541316e-06 8.8439084e-06 -5.9679496e-06 -0.0065582386 0 23275200 -0.0065582477 -0.0065582477 2.7485279e-07 -1.9983592e-06 8.618533e-06 -5.7956154e-06 -0.0065582477 0 23275300 -0.0065582564 -0.0065582564 2.7516991e-07 -1.944713e-06 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6.7382116e-06 -4.4155823e-06 -0.0065583245 0 23276300 -0.0065583311 -0.0065583311 2.5700045e-07 -1.5056543e-06 6.5821208e-06 -4.3054652e-06 -0.0065583311 0 23276400 -0.0065583375 -0.0065583375 2.5389134e-07 -1.4698525e-06 6.4309857e-06 -4.1994592e-06 -0.0065583375 0 23276500 -0.0065583438 -0.0065583438 2.5065939e-07 -1.4352752e-06 6.2846219e-06 -4.0973686e-06 -0.0065583438 0 23276600 -0.0065583499 -0.0065583499 2.4732468e-07 -1.4018703e-06 6.1428525e-06 -3.9990082e-06 -0.0065583499 0 23276700 -0.0065583558 -0.0065583558 2.4390533e-07 -1.3695884e-06 6.005508e-06 -3.9042035e-06 -0.0065583558 0 23276800 -0.0065583616 -0.0065583616 2.404178e-07 -1.3383825e-06 5.8724257e-06 -3.8127898e-06 -0.0065583616 0 23276900 -0.0065583673 -0.0065583673 2.3687689e-07 -1.3082079e-06 5.7434498e-06 -3.7246112e-06 -0.0065583673 0 23277000 -0.0065583728 -0.0065583728 2.3329602e-07 -1.2790221e-06 5.6184308e-06 -3.6395206e-06 -0.0065583728 0 23277100 -0.0065583783 -0.0065583783 2.2968721e-07 -1.2507848e-06 5.497225e-06 -3.5573786e-06 -0.0065583783 0 23277200 -0.0065583835 -0.0065583835 2.2606132e-07 -1.2234574e-06 5.3796949e-06 -3.4780536e-06 -0.0065583835 0 23277300 -0.0065583887 -0.0065583887 2.2242807e-07 -1.1970033e-06 5.2657083e-06 -3.4014207e-06 -0.0065583887 0 23277400 -0.0065583938 -0.0065583938 2.1879615e-07 -1.1713877e-06 5.1551382e-06 -3.327362e-06 -0.0065583938 0 23277500 -0.0065583987 -0.0065583987 2.1517338e-07 -1.1465774e-06 5.0478631e-06 -3.2557656e-06 -0.0065583987 0 23277600 -0.0065584036 -0.0065584036 2.1156666e-07 -1.1225407e-06 4.9437659e-06 -3.1865253e-06 -0.0065584036 0 23277700 -0.0065584083 -0.0065584083 2.0798217e-07 -1.0992473e-06 4.8427344e-06 -3.1195406e-06 -0.0065584083 0 23277800 -0.006558413 -0.006558413 2.0442535e-07 -1.0766686e-06 4.7446607e-06 -3.054716e-06 -0.006558413 0 23277900 -0.0065584176 -0.0065584176 2.0090102e-07 -1.0547769e-06 4.6494411e-06 -2.9919611e-06 -0.0065584176 0 23278000 -0.006558422 -0.006558422 1.9741341e-07 -1.0335462e-06 4.5569762e-06 -2.9311898e-06 -0.006558422 0 23278100 -0.0065584264 -0.0065584264 1.9396622e-07 -1.0129512e-06 4.4671703e-06 -2.8723205e-06 -0.0065584264 0 23278200 -0.0065584307 -0.0065584307 1.9056263e-07 -9.9296811e-07 4.3799315e-06 -2.8152755e-06 -0.0065584307 0 23278300 -0.0065584349 -0.0065584349 1.8720542e-07 -9.7357405e-07 4.2951713e-06 -2.759981e-06 -0.0065584349 0 23278400 -0.0065584391 -0.0065584391 1.8389696e-07 -9.5474714e-07 4.2128048e-06 -2.7063668e-06 -0.0065584391 0 23278500 -0.0065584431 -0.0065584431 1.8063925e-07 -9.364665e-07 4.1327504e-06 -2.6543661e-06 -0.0065584431 0 23278600 -0.0065584471 -0.0065584471 1.7743394e-07 -9.1871215e-07 4.0549294e-06 -2.6039154e-06 -0.0065584471 0 23278700 -0.006558451 -0.006558451 1.7428243e-07 -9.0146493e-07 3.9792663e-06 -2.5549541e-06 -0.006558451 0 23278800 -0.0065584549 -0.0065584549 1.711858e-07 -8.8470656e-07 3.9056884e-06 -2.5074244e-06 -0.0065584549 0 23278900 -0.0065584586 -0.0065584586 1.6814493e-07 -8.6841951e-07 3.8341258e-06 -2.4612715e-06 -0.0065584586 0 23279000 -0.0065584623 -0.0065584623 1.6516044e-07 -8.5258701e-07 3.7645112e-06 -2.4164429e-06 -0.0065584623 0 23279100 -0.006558466 -0.006558466 1.6223277e-07 -8.3719296e-07 3.6967798e-06 -2.3728886e-06 -0.006558466 0 23279200 -0.0065584696 -0.0065584696 1.5936218e-07 -8.2222198e-07 3.6308694e-06 -2.3305609e-06 -0.0065584696 0 23279300 -0.0065584731 -0.0065584731 1.5654878e-07 -8.076593e-07 3.5667199e-06 -2.2894142e-06 -0.0065584731 0 23279400 -0.0065584766 -0.0065584766 1.5379253e-07 -7.9349074e-07 3.5042735e-06 -2.2494052e-06 -0.0065584766 0 23279500 -0.00655848 -0.00655848 1.5109325e-07 -7.7970275e-07 3.4434747e-06 -2.2104921e-06 -0.00655848 0 23279600 -0.0065584833 -0.0065584833 1.4845067e-07 -7.6628229e-07 3.3842698e-06 -2.1726355e-06 -0.0065584833 0 23279700 -0.0065584866 -0.0065584866 1.4586439e-07 -7.5321687e-07 3.3266073e-06 -2.1357972e-06 -0.0065584866 0 23279800 -0.0065584899 -0.0065584899 1.4333395e-07 -7.404945e-07 3.2704375e-06 -2.0999411e-06 -0.0065584899 0 23279900 -0.0065584931 -0.0065584931 1.4085879e-07 -7.2810363e-07 3.2157124e-06 -2.0650324e-06 -0.0065584931 0 23280000 -0.0065584962 -0.0065584962 1.3843829e-07 -7.1603325e-07 3.1623861e-06 -2.0310379e-06 -0.0065584962 0 23280100 -0.0065584993 -0.0065584993 1.3607177e-07 -7.0427271e-07 3.1104139e-06 -1.9979259e-06 -0.0065584993 0 23280200 -0.0065585024 -0.0065585024 1.337585e-07 -6.9281179e-07 3.0597531e-06 -1.9656658e-06 -0.0065585024 0 23280300 -0.0065585054 -0.0065585054 1.314977e-07 -6.8164072e-07 3.0103623e-06 -1.9342285e-06 -0.0065585054 0 23280400 -0.0065585083 -0.0065585083 1.2928854e-07 -6.7075003e-07 2.9622017e-06 -1.9035861e-06 -0.0065585083 0 23280500 -0.0065585112 -0.0065585112 1.2713018e-07 -6.6013068e-07 2.9152329e-06 -1.8737117e-06 -0.0065585112 0 23280600 -0.0065585141 -0.0065585141 1.2502175e-07 -6.4977394e-07 2.869419e-06 -1.8445798e-06 -0.0065585141 0 23280700 -0.006558517 -0.006558517 1.2296235e-07 -6.3967142e-07 2.824724e-06 -1.8161656e-06 -0.006558517 0 23280800 -0.0065585197 -0.0065585197 1.2095106e-07 -6.2981505e-07 2.7811137e-06 -1.7884455e-06 -0.0065585197 0 23280900 -0.0065585225 -0.0065585225 1.1898695e-07 -6.2019708e-07 2.7385548e-06 -1.7613968e-06 -0.0065585225 0 23281000 -0.0065585252 -0.0065585252 1.1706909e-07 -6.1081002e-07 2.6970152e-06 -1.7349979e-06 -0.0065585252 0 23281100 -0.0065585279 -0.0065585279 1.1519653e-07 -6.0164666e-07 2.6564639e-06 -1.7092277e-06 -0.0065585279 0 23281136 -0.0065585288 -0.0065585288 1.1453331e-07 -5.9840129e-07 2.6421016e-06 -1.7001004e-06 -0.0065585288 0 Loop time of 43.9976 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655724607388 -0.00655852881011 -0.00655852883654 Force two-norm initial, final = 7.80447e-05 5.14085e-06 Force max component initial, final = 7.36898e-05 1.34695e-06 Final line search alpha, max atom move = 1 1.34695e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.46 | 39.46 | 39.46 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89642 | 0.89642 | 0.89642 | 0.0 | 2.04 Output | 0.0033159 | 0.0033159 | 0.0033159 | 0.0 | 0.01 Modify | 0.063493 | 0.063493 | 0.063493 | 0.0 | 0.14 Other | | 3.574 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23281136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23281136 -0.0065518931 -0.0065518931 0.0088392809 -0.00031344098 -0.0017766895 0.028607973 -0.0065518931 0 23281200 -0.0065519505 -0.0065519505 1.3169601e-06 -6.5874243e-05 -4.7909636e-05 0.00011773476 -0.0065519505 0 23281300 -0.0065519859 -0.0065519859 4.0385615e-08 -1.713339e-06 2.2773924e-05 -2.0939428e-05 -0.0065519859 0 23281400 -0.0065520195 -0.0065520195 1.2905519e-07 -1.5912169e-06 2.2041105e-05 -2.0062723e-05 -0.0065520195 0 23281500 -0.0065520512 -0.0065520512 2.078886e-07 -1.5077311e-06 2.1313062e-05 -1.9181666e-05 -0.0065520512 0 23281600 -0.0065520813 -0.0065520813 2.7757893e-07 -1.4299292e-06 2.0614796e-05 -1.835213e-05 -0.0065520813 0 23281700 -0.0065521098 -0.0065521098 3.389746e-07 -1.3573562e-06 1.9944905e-05 -1.7570625e-05 -0.0065521098 0 23281800 -0.0065521369 -0.0065521369 3.9284929e-07 -1.2896185e-06 1.9302064e-05 -1.6833898e-05 -0.0065521369 0 23281900 -0.0065521626 -0.0065521626 4.3990851e-07 -1.2263537e-06 1.868502e-05 -1.6138941e-05 -0.0065521626 0 23282000 -0.006552187 -0.006552187 4.8079549e-07 -1.1672291e-06 1.8092585e-05 -1.5482969e-05 -0.006552187 0 23282100 -0.0065522103 -0.0065522103 5.1609674e-07 -1.1119381e-06 1.7523633e-05 -1.4863405e-05 -0.0065522103 0 23282200 -0.0065522325 -0.0065522325 5.4634696e-07 -1.0601987e-06 1.6977099e-05 -1.4277859e-05 -0.0065522325 0 23282300 -0.0065522537 -0.0065522537 5.7203356e-07 -1.0117511e-06 1.645197e-05 -1.3724118e-05 -0.0065522537 0 23282400 -0.0065522739 -0.0065522739 5.9360079e-07 -9.6635595e-07 1.5947287e-05 -1.3200128e-05 -0.0065522739 0 23282500 -0.0065522932 -0.0065522932 6.1145354e-07 -9.2379271e-07 1.5462138e-05 -1.2703984e-05 -0.0065522932 0 23282600 -0.0065523117 -0.0065523117 6.2596072e-07 -8.8385802e-07 1.4995658e-05 -1.2233918e-05 -0.0065523117 0 23282700 -0.0065523293 -0.0065523293 6.374584e-07 -8.4636428e-07 1.4547025e-05 -1.1788286e-05 -0.0065523293 0 23282800 -0.0065523463 -0.0065523463 6.4625265e-07 -8.1113841e-07 1.4115459e-05 -1.1365562e-05 -0.0065523463 0 23282900 -0.0065523625 -0.0065523625 6.5262218e-07 -7.7802061e-07 1.3700216e-05 -1.0964328e-05 -0.0065523625 0 23283000 -0.0065523781 -0.0065523781 6.568207e-07 -7.4686334e-07 1.3300589e-05 -1.0583264e-05 -0.0065523781 0 23283100 -0.0065523931 -0.0065523931 6.5907904e-07 -7.1753027e-07 1.2915908e-05 -1.022114e-05 -0.0065523931 0 23283200 -0.0065524075 -0.0065524075 6.5960719e-07 -6.8989542e-07 1.2545531e-05 -9.876814e-06 -0.0065524075 0 23283300 -0.0065524214 -0.0065524214 6.5859611e-07 -6.6384231e-07 1.2188851e-05 -9.5492199e-06 -0.0065524214 0 23283400 -0.0065524348 -0.0065524348 6.5621936e-07 -6.392632e-07 1.1845286e-05 -9.237365e-06 -0.0065524348 0 23283500 -0.0065524476 -0.0065524476 6.5263456e-07 -6.160584e-07 1.1514286e-05 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-0.0065526819 0 23286300 -0.0065526879 -0.0065526879 3.990728e-07 -2.803489e-07 5.7371666e-06 -4.2595993e-06 -0.0065526879 0 23286400 -0.0065526939 -0.0065526939 3.9026672e-07 -2.7444926e-07 5.6145776e-06 -4.1693282e-06 -0.0065526939 0 23286500 -0.0065526997 -0.0065526997 3.8162948e-07 -2.6876776e-07 5.4957734e-06 -4.0821173e-06 -0.0065526997 0 23286600 -0.0065527054 -0.0065527054 3.7316367e-07 -2.6329327e-07 5.3806155e-06 -3.9978312e-06 -0.0065527054 0 23286700 -0.006552711 -0.006552711 3.6487118e-07 -2.5801535e-07 5.268971e-06 -3.9163421e-06 -0.006552711 0 23286800 -0.0065527165 -0.0065527165 3.567532e-07 -2.5292423e-07 5.1607123e-06 -3.8375284e-06 -0.0065527165 0 23286900 -0.0065527219 -0.0065527219 3.4881037e-07 -2.480107e-07 5.0557171e-06 -3.7612753e-06 -0.0065527219 0 23287000 -0.0065527272 -0.0065527272 3.410428e-07 -2.4326609e-07 4.9538681e-06 -3.6874736e-06 -0.0065527272 0 23287100 -0.0065527324 -0.0065527324 3.3345013e-07 -2.3868226e-07 4.8550525e-06 -3.6160199e-06 -0.0065527324 0 23287200 -0.0065527375 -0.0065527375 3.2603157e-07 -2.3425155e-07 4.7591622e-06 -3.5468159e-06 -0.0065527375 0 23287300 -0.0065527426 -0.0065527426 3.18786e-07 -2.2996676e-07 4.6660931e-06 -3.4797683e-06 -0.0065527426 0 23287400 -0.0065527475 -0.0065527475 3.1171195e-07 -2.2582108e-07 4.5757455e-06 -3.4147886e-06 -0.0065527475 0 23287500 -0.0065527524 -0.0065527524 3.0480768e-07 -2.2180811e-07 4.4880236e-06 -3.3517924e-06 -0.0065527524 0 23287600 -0.0065527572 -0.0065527572 2.9807121e-07 -2.179218e-07 4.4028352e-06 -3.2906998e-06 -0.0065527572 0 23287700 -0.0065527619 -0.0065527619 2.9150035e-07 -2.1415646e-07 4.320092e-06 -3.2314345e-06 -0.0065527619 0 23287800 -0.0065527665 -0.0065527665 2.8509269e-07 -2.1050671e-07 4.2397089e-06 -3.1739241e-06 -0.0065527665 0 23287900 -0.0065527711 -0.0065527711 2.7884573e-07 -2.0696746e-07 4.1616042e-06 -3.1180996e-06 -0.0065527711 0 23288000 -0.0065527756 -0.0065527756 2.7275676e-07 -2.0353391e-07 4.0856994e-06 -3.0638952e-06 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23289000 -0.0065528172 -0.0065528172 2.1991323e-07 -1.741228e-07 3.432382e-06 -2.5985195e-06 -0.0065528172 0 23289100 -0.006552821 -0.006552821 2.1536631e-07 -1.7159929e-07 3.3762763e-06 -2.558578e-06 -0.006552821 0 23289200 -0.0065528248 -0.0065528248 2.1094114e-07 -1.6914026e-07 3.321632e-06 -2.5196683e-06 -0.0065528248 0 23289300 -0.0065528286 -0.0065528286 2.0663471e-07 -1.6674329e-07 3.2684017e-06 -2.4817543e-06 -0.0065528286 0 23289400 -0.0065528323 -0.0065528323 2.0244402e-07 -1.6440609e-07 3.2165395e-06 -2.4448013e-06 -0.0065528323 0 23289500 -0.006552836 -0.006552836 1.9836612e-07 -1.6212646e-07 3.1660013e-06 -2.4087764e-06 -0.006552836 0 23289600 -0.0065528396 -0.0065528396 1.943981e-07 -1.5990231e-07 3.1167445e-06 -2.3736479e-06 -0.0065528396 0 23289700 -0.0065528431 -0.0065528431 1.9053708e-07 -1.5773167e-07 3.0687283e-06 -2.3393854e-06 -0.0065528431 0 23289800 -0.0065528466 -0.0065528466 1.8678022e-07 -1.5561266e-07 3.0219131e-06 -2.3059598e-06 -0.0065528466 0 23289900 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-0.0065528796 -0.0065528796 1.5435686e-07 -1.369009e-07 2.6120917e-06 -2.0121202e-06 -0.0065528796 0 23290900 -0.0065528827 -0.0065528827 1.5157447e-07 -1.3524641e-07 2.5762552e-06 -1.9862854e-06 -0.0065528827 0 23291000 -0.0065528858 -0.0065528858 1.4886651e-07 -1.336264e-07 2.5412433e-06 -1.9610173e-06 -0.0065528858 0 23291100 -0.0065528888 -0.0065528888 1.4623084e-07 -1.3203983e-07 2.5070311e-06 -1.9362987e-06 -0.0065528888 0 23291136 -0.0065528899 -0.0065528899 1.4529931e-07 -1.3147665e-07 2.4949059e-06 -1.9275314e-06 -0.0065528899 0 Loop time of 44.0182 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655189312469 -0.00655288988021 -0.00655288991021 Force two-norm initial, final = 7.82433e-05 5.47675e-06 Force max component initial, final = 7.55691e-05 1.3642e-06 Final line search alpha, max atom move = 1 1.3642e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.5 | 39.5 | 39.5 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1335 | 1.1335 | 1.1335 | 0.0 | 2.58 Output | 0.060675 | 0.060675 | 0.060675 | 0.0 | 0.14 Modify | 0.051349 | 0.051349 | 0.051349 | 0.0 | 0.12 Other | | 3.273 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23291136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23291136 -0.0065464479 -0.0065464479 0.0087233691 -0.0012622728 -0.0011445837 0.028576964 -0.0065464479 0 23291200 -0.0065465043 -0.0065465043 2.2331217e-06 -7.6526509e-05 -3.1355453e-05 0.00011458133 -0.0065465043 0 23291300 -0.0065465385 -0.0065465385 8.6349059e-07 2.3678604e-06 2.2464017e-05 -2.2241405e-05 -0.0065465385 0 23291400 -0.0065465709 -0.0065465709 9.1892353e-07 2.3836902e-06 2.1699565e-05 -2.1326485e-05 -0.0065465709 0 23291500 -0.0065466015 -0.0065466015 9.6613258e-07 2.3283664e-06 2.0980097e-05 -2.0410065e-05 -0.0065466015 0 23291600 -0.0065466306 -0.0065466306 1.005683e-06 2.27342e-06 2.0290359e-05 -1.954673e-05 -0.0065466306 0 23291700 -0.0065466582 -0.0065466582 1.0383447e-06 2.2190878e-06 1.9628847e-05 -1.8732901e-05 -0.0065466582 0 23291800 -0.0065466844 -0.0065466844 1.0648174e-06 2.1654607e-06 1.8994237e-05 -1.7965245e-05 -0.0065466844 0 23291900 -0.0065467094 -0.0065467094 1.085737e-06 2.1126159e-06 1.8385272e-05 -1.7240677e-05 -0.0065467094 0 23292000 -0.0065467332 -0.0065467332 1.1016811e-06 2.0606186e-06 1.7800766e-05 -1.6556341e-05 -0.0065467332 0 23292100 -0.0065467559 -0.0065467559 1.1131741e-06 2.0095232e-06 1.7239594e-05 -1.5909595e-05 -0.0065467559 0 23292200 -0.0065467775 -0.0065467775 1.1206925e-06 1.9593743e-06 1.6700689e-05 -1.5297986e-05 -0.0065467775 0 23292300 -0.0065467982 -0.0065467982 1.1246684e-06 1.9102084e-06 1.6183041e-05 -1.4719244e-05 -0.0065467982 0 23292400 -0.0065468179 -0.0065468179 1.1254942e-06 1.8620539e-06 1.5685691e-05 -1.4171262e-05 -0.0065468179 0 23292500 -0.0065468368 -0.0065468368 1.1235256e-06 1.8149327e-06 1.5207728e-05 -1.3652084e-05 -0.0065468368 0 23292600 -0.006546855 -0.006546855 1.1190852e-06 1.7688608e-06 1.4748288e-05 -1.3159894e-05 -0.006546855 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-0.0065474157 0 23300000 -0.0065474197 -0.0065474197 2.3433822e-07 3.5431562e-07 2.9335121e-06 -2.5848131e-06 -0.0065474197 0 23300100 -0.0065474235 -0.0065474235 2.2960444e-07 3.4881142e-07 2.8913089e-06 -2.551307e-06 -0.0065474235 0 23300200 -0.0065474274 -0.0065474274 2.2500031e-07 3.4344563e-07 2.8501343e-06 -2.518579e-06 -0.0065474274 0 23300300 -0.0065474312 -0.0065474312 2.2052208e-07 3.3821397e-07 2.8099562e-06 -2.486604e-06 -0.0065474312 0 23300400 -0.0065474349 -0.0065474349 2.1616605e-07 3.3311235e-07 2.7707435e-06 -2.4553577e-06 -0.0065474349 0 23300500 -0.0065474387 -0.0065474387 2.1192865e-07 3.2813677e-07 2.7324663e-06 -2.4248172e-06 -0.0065474387 0 23300600 -0.0065474424 -0.0065474424 2.0780643e-07 3.2328339e-07 2.6950959e-06 -2.39496e-06 -0.0065474424 0 23300700 -0.006547446 -0.006547446 2.0379601e-07 3.1854853e-07 2.6586042e-06 -2.3657647e-06 -0.006547446 0 23300800 -0.0065474496 -0.0065474496 1.9989409e-07 3.1392856e-07 2.6229646e-06 -2.3372109e-06 -0.0065474496 0 23300900 -0.0065474532 -0.0065474532 1.960975e-07 3.0942004e-07 2.5881512e-06 -2.3092787e-06 -0.0065474532 0 23301000 -0.0065474568 -0.0065474568 1.9240312e-07 3.050196e-07 2.5541388e-06 -2.2819491e-06 -0.0065474568 0 23301100 -0.0065474603 -0.0065474603 1.8880797e-07 3.0072402e-07 2.5209036e-06 -2.2552037e-06 -0.0065474603 0 23301136 -0.0065474615 -0.0065474615 1.8753743e-07 2.9920267e-07 2.5091246e-06 -2.2457149e-06 -0.0065474615 0 Loop time of 43.9753 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065464478654 -0.00654746150507 -0.00654746153994 Force two-norm initial, final = 7.81021e-05 5.90428e-06 Force max component initial, final = 7.55289e-05 1.40824e-06 Final line search alpha, max atom move = 1 1.40824e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.469 | 39.469 | 39.469 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0393 | 1.0393 | 1.0393 | 0.0 | 2.36 Output | 0.0034175 | 0.0034175 | 0.0034175 | 0.0 | 0.01 Modify | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.12 Other | | 3.412 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23301136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23301136 -0.0065414845 -0.0065414845 0.0082319788 -0.0018575563 -0.00069569177 0.027249184 -0.0065414845 0 23301200 -0.0065415361 -0.0065415361 2.9339711e-06 -7.8370382e-05 -1.9530106e-05 0.0001067024 -0.0065415361 0 23301300 -0.0065415675 -0.0065415675 1.5597419e-06 5.8240175e-06 2.1056419e-05 -2.220121e-05 -0.0065415675 0 23301400 -0.0065415972 -0.0065415972 1.5810707e-06 5.7372646e-06 2.0320632e-05 -2.1314685e-05 -0.0065415972 0 23301500 -0.0065416255 -0.0065416255 1.5962713e-06 5.5648496e-06 1.9652074e-05 -2.042811e-05 -0.0065416255 0 23301600 -0.0065416524 -0.0065416524 1.6057527e-06 5.3980698e-06 1.9011105e-05 -1.9591916e-05 -0.0065416524 0 23301700 -0.0065416779 -0.0065416779 1.6101493e-06 5.2369325e-06 1.8396272e-05 -1.8802757e-05 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-0.0065424273 0 23310000 -0.0065424316 -0.0065424316 2.7724252e-07 8.1230485e-07 2.8381403e-06 -2.8187176e-06 -0.0065424316 0 23310100 -0.0065424358 -0.0065424358 2.7158175e-07 8.0052224e-07 2.7985391e-06 -2.7843161e-06 -0.0065424358 0 23310200 -0.00654244 -0.00654244 2.660752e-07 7.8902908e-07 2.7598969e-06 -2.7507004e-06 -0.00654244 0 23310300 -0.0065424441 -0.0065424441 2.607183e-07 7.7781639e-07 2.7221838e-06 -2.7178453e-06 -0.0065424441 0 23310400 -0.0065424483 -0.0065424483 2.555066e-07 7.6687549e-07 2.6853708e-06 -2.6857264e-06 -0.0065424483 0 23310500 -0.0065424524 -0.0065424524 2.5043579e-07 7.5619802e-07 2.6494301e-06 -2.6543207e-06 -0.0065424524 0 23310600 -0.0065424564 -0.0065424564 2.4550167e-07 7.4577589e-07 2.6143348e-06 -2.6236057e-06 -0.0065424564 0 23310700 -0.0065424604 -0.0065424604 2.4070017e-07 7.3560129e-07 2.5800592e-06 -2.5935599e-06 -0.0065424604 0 23310800 -0.0065424644 -0.0065424644 2.3602735e-07 7.256667e-07 2.5465781e-06 -2.5641627e-06 -0.0065424644 0 23310900 -0.0065424683 -0.0065424683 2.314794e-07 7.1596487e-07 2.5138675e-06 -2.5353942e-06 -0.0065424683 0 23311000 -0.0065424723 -0.0065424723 2.2705258e-07 7.0648874e-07 2.4819042e-06 -2.5072352e-06 -0.0065424723 0 23311100 -0.0065424761 -0.0065424761 2.2274332e-07 6.9723159e-07 2.4506656e-06 -2.4796673e-06 -0.0065424761 0 23311136 -0.0065424775 -0.0065424775 2.2122008e-07 6.9395134e-07 2.439593e-06 -2.4698841e-06 -0.0065424775 0 Loop time of 43.9279 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654148448836 -0.00654247747784 -0.00654247751634 Force two-norm initial, final = 7.45922e-05 6.2045e-06 Force max component initial, final = 7.20603e-05 1.42157e-06 Final line search alpha, max atom move = 1 1.42157e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.426 | 39.426 | 39.426 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1783 | 1.1783 | 1.1783 | 0.0 | 2.68 Output | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 0.01 Modify | 0.087976 | 0.087976 | 0.087976 | 0.0 | 0.20 Other | | 3.232 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23311136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23311136 -0.00653727 -0.00653727 0.0072870343 -0.0026032183 -0.00039017423 0.024854495 -0.00653727 0 23311200 -0.0065373138 -0.0065373138 3.3705838e-06 -7.9866378e-05 -6.9023514e-06 9.688048e-05 -0.0065373138 0 23311300 -0.0065373407 -0.0065373407 2.0781058e-06 8.1658781e-06 1.8708686e-05 -2.0640246e-05 -0.0065373407 0 23311400 -0.0065373663 -0.0065373663 2.0678551e-06 8.0193287e-06 1.8037241e-05 -1.9853005e-05 -0.0065373663 0 23311500 -0.0065373907 -0.0065373907 2.053805e-06 7.7704115e-06 1.7454842e-05 -1.9063838e-05 -0.0065373907 0 23311600 -0.0065374139 -0.0065374139 2.0361831e-06 7.530535e-06 1.6896209e-05 -1.8318195e-05 -0.0065374139 0 23311700 -0.0065374361 -0.0065374361 2.0154517e-06 7.299577e-06 1.6360032e-05 -1.7613254e-05 -0.0065374361 0 23311800 -0.0065374573 -0.0065374573 1.9920279e-06 7.0771822e-06 1.584528e-05 -1.6946378e-05 -0.0065374573 0 23311900 -0.0065374776 -0.0065374776 1.9662878e-06 6.8630092e-06 1.5350976e-05 -1.6315122e-05 -0.0065374776 0 23312000 -0.006537497 -0.006537497 1.9385698e-06 6.656731e-06 1.4876194e-05 -1.5717216e-05 -0.006537497 0 23312100 -0.0065375156 -0.0065375156 1.9091786e-06 6.4580336e-06 1.4420056e-05 -1.5150553e-05 -0.0065375156 0 23312200 -0.0065375334 -0.0065375334 1.878388e-06 6.2666161e-06 1.3981726e-05 -1.4613178e-05 -0.0065375334 0 23312300 -0.0065375506 -0.0065375506 1.8464437e-06 6.0821897e-06 1.3560412e-05 -1.410327e-05 -0.0065375506 0 23312400 -0.0065375671 -0.0065375671 1.8135661e-06 5.9044778e-06 1.3155362e-05 -1.3619141e-05 -0.0065375671 0 23312500 -0.0065375829 -0.0065375829 1.7799526e-06 5.7332149e-06 1.2765859e-05 -1.3159217e-05 -0.0065375829 0 23312600 -0.0065375982 -0.0065375982 1.7457794e-06 5.5681465e-06 1.2391225e-05 -1.2722033e-05 -0.0065375982 0 23312700 -0.006537613 -0.006537613 1.7112042e-06 5.4090284e-06 1.2030812e-05 -1.2306227e-05 -0.006537613 0 23312800 -0.0065376272 -0.0065376272 1.6763671e-06 5.2556264e-06 1.1684004e-05 -1.1910529e-05 -0.0065376272 0 23312900 -0.006537641 -0.006537641 1.641393e-06 5.1077162e-06 1.1350215e-05 -1.1533752e-05 -0.006537641 0 23313000 -0.0065376543 -0.0065376543 1.6063922e-06 4.9650822e-06 1.1028889e-05 -1.1174794e-05 -0.0065376543 0 23313100 -0.0065376672 -0.0065376672 1.5714628e-06 4.8275181e-06 1.0719493e-05 -1.0832623e-05 -0.0065376672 0 23313200 -0.0065376797 -0.0065376797 1.5366908e-06 4.6948258e-06 1.0421523e-05 -1.0506276e-05 -0.0065376797 0 23313300 -0.0065376918 -0.0065376918 1.5021522e-06 4.5668151e-06 1.0134496e-05 -1.0194854e-05 -0.0065376918 0 23313400 -0.0065377036 -0.0065377036 1.4679132e-06 4.4433041e-06 9.8579523e-06 -9.8975167e-06 -0.0065377036 0 23313500 -0.006537715 -0.006537715 1.4340316e-06 4.3241177e-06 9.5914544e-06 -9.6134774e-06 -0.006537715 0 23313600 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-0.0065381826 -0.0065381826 2.5484127e-07 1.0401453e-06 2.3512415e-06 -2.626863e-06 -0.0065381826 0 23321000 -0.0065381867 -0.0065381867 2.4998468e-07 1.0270439e-06 2.322405e-06 -2.5994948e-06 -0.0065381867 0 23321100 -0.0065381907 -0.0065381907 2.4525484e-07 1.014239e-06 2.2942142e-06 -2.5726887e-06 -0.0065381907 0 23321136 -0.0065381922 -0.0065381922 2.435824e-07 1.0097002e-06 2.2842198e-06 -2.5631728e-06 -0.0065381922 0 Loop time of 44.0309 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653726996578 -0.0065381921123 -0.00653819215245 Force two-norm initial, final = 6.83174e-05 6.33564e-06 Force max component initial, final = 6.57638e-05 1.3934e-06 Final line search alpha, max atom move = 1 1.3934e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1264 | 1.1264 | 1.1264 | 0.0 | 2.56 Output | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.05 Modify | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.25 Other | | 3.387 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23321136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23321136 -0.0065336105 -0.0065336105 0.0065283909 -0.0022325467 -0.00019157089 0.02200929 -0.0065336105 0 23321200 -0.0065336454 -0.0065336454 3.5533643e-06 -6.7365434e-05 -6.1936431e-06 8.421917e-05 -0.0065336454 0 23321300 -0.0065336675 -0.0065336675 2.3771137e-06 9.309905e-06 1.6039509e-05 -1.8218073e-05 -0.0065336675 0 23321400 -0.0065336886 -0.0065336886 2.3437257e-06 9.1139865e-06 1.547679e-05 -1.7559599e-05 -0.0065336886 0 23321500 -0.0065337087 -0.0065337087 2.3084714e-06 8.8328529e-06 1.499017e-05 -1.6897609e-05 -0.0065337087 0 23321600 -0.006533728 -0.006533728 2.2714554e-06 8.562196e-06 1.4522989e-05 -1.6270819e-05 -0.006533728 0 23321700 -0.0065337465 -0.0065337465 2.2329829e-06 8.3017818e-06 1.4074185e-05 -1.5677018e-05 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9.2459495e-07 3.1284529e-06 5.2885646e-06 -5.6432327e-06 -0.0065341418 0 23325500 -0.0065341487 -0.0065341487 9.014435e-07 3.0606067e-06 5.1747411e-06 -5.5310173e-06 -0.0065341487 0 23325600 -0.0065341554 -0.0065341554 8.7892087e-07 2.9949049e-06 5.0645378e-06 -5.4226801e-06 -0.0065341554 0 23325700 -0.0065341621 -0.0065341621 8.5701326e-07 2.9312686e-06 4.9578196e-06 -5.3180485e-06 -0.0065341621 0 23325800 -0.0065341686 -0.0065341686 8.3570675e-07 2.8696222e-06 4.8544567e-06 -5.2169586e-06 -0.0065341686 0 23325900 -0.0065341751 -0.0065341751 8.1498739e-07 2.8098929e-06 4.7543249e-06 -5.1192556e-06 -0.0065341751 0 23326000 -0.0065341815 -0.0065341815 7.9484117e-07 2.752011e-06 4.6573047e-06 -5.0247922e-06 -0.0065341815 0 23326100 -0.0065341878 -0.0065341878 7.7525413e-07 2.6959095e-06 4.5632819e-06 -4.9334291e-06 -0.0065341878 0 23326200 -0.006534194 -0.006534194 7.5621237e-07 2.6415242e-06 4.4721467e-06 -4.8450338e-06 -0.006534194 0 23326300 -0.0065342002 -0.0065342002 7.377021e-07 2.5887931e-06 4.3837938e-06 -4.7594806e-06 -0.0065342002 0 23326400 -0.0065342063 -0.0065342063 7.1970964e-07 2.5376569e-06 4.2981222e-06 -4.6766502e-06 -0.0065342063 0 23326500 -0.0065342123 -0.0065342123 7.0222145e-07 2.4880588e-06 4.2150349e-06 -4.5964293e-06 -0.0065342123 0 23326600 -0.0065342182 -0.0065342182 6.8522418e-07 2.4399437e-06 4.1344388e-06 -4.51871e-06 -0.0065342182 0 23326700 -0.006534224 -0.006534224 6.6870466e-07 2.3932592e-06 4.0562446e-06 -4.4433899e-06 -0.006534224 0 23326800 -0.0065342298 -0.0065342298 6.5264993e-07 2.3479547e-06 3.9803665e-06 -4.3703714e-06 -0.0065342298 0 23326900 -0.0065342356 -0.0065342356 6.3704725e-07 2.3039815e-06 3.9067221e-06 -4.2995618e-06 -0.0065342356 0 23327000 -0.0065342412 -0.0065342412 6.2188411e-07 2.2612929e-06 3.8352321e-06 -4.2308726e-06 -0.0065342412 0 23327100 -0.0065342469 -0.0065342469 6.0714823e-07 2.219844e-06 3.7658207e-06 -4.1642199e-06 -0.0065342469 0 23327200 -0.0065342524 -0.0065342524 5.9282759e-07 2.1795916e-06 3.6984147e-06 -4.0995235e-06 -0.0065342524 0 23327300 -0.0065342579 -0.0065342579 5.7891043e-07 2.1404942e-06 3.6329441e-06 -4.036707e-06 -0.0065342579 0 23327400 -0.0065342633 -0.0065342633 5.6538521e-07 2.1025119e-06 3.5693413e-06 -3.9756976e-06 -0.0065342633 0 23327500 -0.0065342687 -0.0065342687 5.5224069e-07 2.0656063e-06 3.5075415e-06 -3.9164258e-06 -0.0065342687 0 23327600 -0.006534274 -0.006534274 5.3946587e-07 2.0297404e-06 3.4474825e-06 -3.8588253e-06 -0.006534274 0 23327700 -0.0065342793 -0.0065342793 5.2705003e-07 1.9948787e-06 3.3891043e-06 -3.802833e-06 -0.0065342793 0 23327800 -0.0065342845 -0.0065342845 5.149827e-07 1.9609871e-06 3.3323494e-06 -3.7483884e-06 -0.0065342845 0 23327900 -0.0065342897 -0.0065342897 5.0325368e-07 1.9280326e-06 3.2771623e-06 -3.6954339e-06 -0.0065342897 0 23328000 -0.0065342948 -0.0065342948 4.9185302e-07 1.8959836e-06 3.2234899e-06 -3.6439144e-06 -0.0065342948 0 23328100 -0.0065342999 -0.0065342999 4.8077105e-07 1.8648096e-06 3.1712807e-06 -3.5937772e-06 -0.0065342999 0 23328200 -0.006534305 -0.006534305 4.6999834e-07 1.8344814e-06 3.1204857e-06 -3.5449721e-06 -0.006534305 0 23328300 -0.0065343099 -0.0065343099 4.5952572e-07 1.8049707e-06 3.0710572e-06 -3.4974507e-06 -0.0065343099 0 23328346 -0.0065343122 -0.0065343122 4.5490856e-07 1.7919503e-06 3.0492481e-06 -3.4764727e-06 -0.0065343122 0 Loop time of 31.6816 on 1 procs for 7210 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065336104768 -0.00653431217282 -0.00653431217282 Force two-norm initial, final = 6.05803e-05 7.03352e-06 Force max component initial, final = 5.8265e-05 1.5511e-06 Final line search alpha, max atom move = 0.5 7.75552e-07 Iterations, force evaluations = 7210 7211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.601 | 28.601 | 28.601 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80555 | 0.80555 | 0.80555 | 0.0 | 2.54 Output | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.01 Modify | 0.0075421 | 0.0075421 | 0.0075421 | 0.0 | 0.02 Other | | 2.265 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23328346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23328346 -0.0065302274 -0.0065302274 0.0059076457 -0.0018577364 3.197617e-05 0.019548697 -0.0065302274 0 23328400 -0.0065302546 -0.0065302546 5.9745551e-06 -0.00012674598 -3.6110305e-05 0.00018077995 -0.0065302546 0 23328500 -0.0065302751 -0.0065302751 2.5141271e-06 1.0227058e-05 1.4667023e-05 -1.73517e-05 -0.0065302751 0 23328600 -0.0065302947 -0.0065302947 2.468712e-06 1.006728e-05 1.4132692e-05 -1.6793837e-05 -0.0065302947 0 23328700 -0.0065303135 -0.0065303135 2.4226831e-06 9.7613944e-06 1.3699116e-05 -1.6192461e-05 -0.0065303135 0 23328800 -0.0065303316 -0.0065303316 2.375868e-06 9.4668815e-06 1.3282771e-05 -1.5622048e-05 -0.0065303316 0 23328900 -0.0065303489 -0.0065303489 2.328487e-06 9.1835808e-06 1.2882596e-05 -1.5080716e-05 -0.0065303489 0 23329000 -0.0065303657 -0.0065303657 2.2807365e-06 8.9110142e-06 1.2497876e-05 -1.4566681e-05 -0.0065303657 0 23329100 -0.0065303818 -0.0065303818 2.2327908e-06 8.6487252e-06 1.2127931e-05 -1.4078284e-05 -0.0065303818 0 23329200 -0.0065303973 -0.0065303973 2.1848044e-06 8.3962789e-06 1.1772116e-05 -1.3613982e-05 -0.0065303973 0 23329300 -0.0065304123 -0.0065304123 2.1369136e-06 8.1532601e-06 1.1429815e-05 -1.3172334e-05 -0.0065304123 0 23329400 -0.0065304268 -0.0065304268 2.0892387e-06 7.9192732e-06 1.1100444e-05 -1.2752001e-05 -0.0065304268 0 23329500 -0.0065304409 -0.0065304409 2.0418852e-06 7.6939406e-06 1.0783447e-05 -1.2351732e-05 -0.0065304409 0 23329600 -0.0065304545 -0.0065304545 1.9949452e-06 7.476902e-06 1.0478294e-05 -1.197036e-05 -0.0065304545 0 23329700 -0.0065304677 -0.0065304677 1.9484991e-06 7.2678135e-06 1.018448e-05 -1.1606796e-05 -0.0065304677 0 23329800 -0.0065304804 -0.0065304804 1.9026162e-06 7.0663469e-06 9.9015247e-06 -1.1260023e-05 -0.0065304804 0 23329900 -0.0065304929 -0.0065304929 1.8573562e-06 6.8721886e-06 9.62897e-06 -1.092909e-05 -0.0065304929 0 23330000 -0.0065305049 -0.0065305049 1.81277e-06 6.6850392e-06 9.3663793e-06 -1.0613108e-05 -0.0065305049 0 23330100 -0.0065305167 -0.0065305167 1.7689008e-06 6.5046128e-06 9.1133364e-06 -1.0311247e-05 -0.0065305167 0 23330200 -0.0065305281 -0.0065305281 1.7257844e-06 6.330636e-06 8.8694443e-06 -1.0022727e-05 -0.0065305281 0 23330300 -0.0065305392 -0.0065305392 1.6834505e-06 6.1628478e-06 8.6343242e-06 -9.7468204e-06 -0.0065305392 0 23330400 -0.0065305501 -0.0065305501 1.641923e-06 6.0009985e-06 8.4076148e-06 -9.4828442e-06 -0.0065305501 0 23330500 -0.0065305607 -0.0065305607 1.6012208e-06 5.8448495e-06 8.1889713e-06 -9.2301585e-06 -0.0065305607 0 23330600 -0.006530571 -0.006530571 1.561358e-06 5.6941727e-06 7.9780644e-06 -8.988163e-06 -0.006530571 0 23330700 -0.0065305811 -0.0065305811 1.522345e-06 5.5487498e-06 7.7745797e-06 -8.7562946e-06 -0.0065305811 0 23330800 -0.006530591 -0.006530591 1.4841883e-06 5.4083723e-06 7.578217e-06 -8.5340244e-06 -0.006530591 0 23330900 -0.0065306007 -0.0065306007 1.4468912e-06 5.2728403e-06 7.3886894e-06 -8.3208559e-06 -0.0065306007 0 23331000 -0.0065306102 -0.0065306102 1.4104545e-06 5.1419629e-06 7.2057228e-06 -8.1163223e-06 -0.0065306102 0 23331100 -0.0065306194 -0.0065306194 1.374876e-06 5.0155573e-06 7.0290554e-06 -7.9199848e-06 -0.0065306194 0 23331200 -0.0065306285 -0.0065306285 1.3401516e-06 4.8934485e-06 6.8584368e-06 -7.7314305e-06 -0.0065306285 0 23331300 -0.0065306375 -0.0065306375 1.3062752e-06 4.7754691e-06 6.6936275e-06 -7.5502709e-06 -0.0065306375 0 23331400 -0.0065306462 -0.0065306462 1.273239e-06 4.6614585e-06 6.5343986e-06 -7.37614e-06 -0.0065306462 0 23331500 -0.0065306548 -0.0065306548 1.2410337e-06 4.5512634e-06 6.3805312e-06 -7.2086934e-06 -0.0065306548 0 23331600 -0.0065306632 -0.0065306632 1.2096488e-06 4.4447366e-06 6.2318158e-06 -7.047606e-06 -0.0065306632 0 23331700 -0.0065306715 -0.0065306715 1.1790725e-06 4.3417372e-06 6.0880519e-06 -6.8925716e-06 -0.0065306715 0 23331800 -0.0065306797 -0.0065306797 1.1492923e-06 4.2421303e-06 5.9490477e-06 -6.7433011e-06 -0.0065306797 0 23331900 -0.0065306877 -0.0065306877 1.1202949e-06 4.1457867e-06 5.8146197e-06 -6.5995217e-06 -0.0065306877 0 23332000 -0.0065306956 -0.0065306956 1.0920662e-06 4.0525823e-06 5.684592e-06 -6.4609757e-06 -0.0065306956 0 23332100 -0.0065307034 -0.0065307034 1.0645916e-06 3.9623985e-06 5.5587962e-06 -6.3274199e-06 -0.0065307034 0 23332200 -0.006530711 -0.006530711 1.0378562e-06 3.8751214e-06 5.4370712e-06 -6.198624e-06 -0.006530711 0 23332300 -0.0065307185 -0.0065307185 1.0118446e-06 3.7906418e-06 5.3192625e-06 -6.0743707e-06 -0.0065307185 0 23332400 -0.006530726 -0.006530726 9.8654118e-07 3.7088552e-06 5.2052222e-06 -5.9544539e-06 -0.006530726 0 23332500 -0.0065307333 -0.0065307333 9.6193025e-07 3.6296612e-06 5.0948086e-06 -5.838679e-06 -0.0065307333 0 23332600 -0.0065307405 -0.0065307405 9.3799592e-07 3.5529635e-06 4.9878857e-06 -5.7268615e-06 -0.0065307405 0 23332700 -0.0065307476 -0.0065307476 9.1472224e-07 3.4786699e-06 4.8843233e-06 -5.6188265e-06 -0.0065307476 0 23332800 -0.0065307547 -0.0065307547 8.9209329e-07 3.4066918e-06 4.7839966e-06 -5.5144085e-06 -0.0065307547 0 23332900 -0.0065307616 -0.0065307616 8.700932e-07 3.3369441e-06 4.6867859e-06 -5.4134505e-06 -0.0065307616 0 23333000 -0.0065307684 -0.0065307684 8.4870616e-07 3.2693455e-06 4.5925764e-06 -5.3158034e-06 -0.0065307684 0 23333100 -0.0065307752 -0.0065307752 8.279165e-07 3.2038176e-06 4.5012579e-06 -5.221326e-06 -0.0065307752 0 23333200 -0.0065307819 -0.0065307819 8.0770871e-07 3.1402852e-06 4.4127249e-06 -5.129884e-06 -0.0065307819 0 23333266 -0.0065307862 -0.0065307862 7.948784e-07 3.1000251e-06 4.3566239e-06 -5.0720137e-06 -0.0065307862 0 Loop time of 21.6048 on 1 procs for 4920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00653022735333 -0.00653078619387 -0.00653078619387 Force two-norm initial, final = 5.40792e-05 8.11828e-06 Force max component initial, final = 5.17749e-05 1.77137e-06 Final line search alpha, max atom move = 0.5 8.85686e-07 Iterations, force evaluations = 4920 4921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48455 | 0.48455 | 0.48455 | 0.0 | 2.24 Output | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Modify | 0.025595 | 0.025595 | 0.025595 | 0.0 | 0.12 Other | | 1.493 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23333266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23333266 -0.0065276636 -0.0065276636 0.0045592386 -0.0019407962 -1.1445009e-05 0.015629957 -0.0065276636 0 23333300 -0.0065276807 -0.0065276807 4.0007652e-05 -0.00046731099 -0.00019390743 0.00078124138 -0.0065276807 0 23333400 -0.0065277005 -0.0065277005 2.580012e-06 1.0634286e-05 1.3894405e-05 -1.6788655e-05 -0.0065277005 0 23333500 -0.0065277195 -0.0065277195 2.5264442e-06 1.081932e-05 1.3244538e-05 -1.6484526e-05 -0.0065277195 0 23333600 -0.0065277378 -0.0065277378 2.4740363e-06 1.0496026e-05 1.284519e-05 -1.5919107e-05 -0.0065277378 0 23333700 -0.0065277554 -0.0065277554 2.4214475e-06 1.0184092e-05 1.246225e-05 -1.5382e-05 -0.0065277554 0 23333800 -0.0065277724 -0.0065277724 2.3688447e-06 9.8840576e-06 1.2094073e-05 -1.4871597e-05 -0.0065277724 0 23333900 -0.0065277888 -0.0065277888 2.3163763e-06 9.5954111e-06 1.1740008e-05 -1.438629e-05 -0.0065277888 0 23334000 -0.0065278047 -0.0065278047 2.2641725e-06 9.3176633e-06 1.1399437e-05 -1.3924582e-05 -0.0065278047 0 23334100 -0.00652782 -0.00652782 2.2123474e-06 9.0503476e-06 1.1071772e-05 -1.3485078e-05 -0.00652782 0 23334200 -0.0065278349 -0.0065278349 2.1610004e-06 8.7930199e-06 1.0756457e-05 -1.3066475e-05 -0.0065278349 0 23334300 -0.0065278493 -0.0065278493 2.1102181e-06 8.5452567e-06 1.0452958e-05 -1.266756e-05 -0.0065278493 0 23334400 -0.0065278633 -0.0065278633 2.0600749e-06 8.3066545e-06 1.016077e-05 -1.22872e-05 -0.0065278633 0 23334500 -0.0065278769 -0.0065278769 2.0106347e-06 8.0768284e-06 9.8794113e-06 -1.1924336e-05 -0.0065278769 0 23334600 -0.0065278901 -0.0065278901 1.9619518e-06 7.8554114e-06 9.608422e-06 -1.1577978e-05 -0.0065278901 0 23334700 -0.0065279029 -0.0065279029 1.9140719e-06 7.6420535e-06 9.3473648e-06 -1.1247203e-05 -0.0065279029 0 23334800 -0.0065279155 -0.0065279155 1.8670329e-06 7.4364206e-06 9.0958226e-06 -1.0931144e-05 -0.0065279155 0 23334900 -0.0065279276 -0.0065279276 1.820866e-06 7.2381938e-06 8.8533978e-06 -1.0628994e-05 -0.0065279276 0 23335000 -0.0065279395 -0.0065279395 1.7755959e-06 7.0470688e-06 8.6197112e-06 -1.0339992e-05 -0.0065279395 0 23335100 -0.0065279511 -0.0065279511 1.731242e-06 6.8627551e-06 8.3944009e-06 -1.006343e-05 -0.0065279511 0 23335200 -0.0065279625 -0.0065279625 1.6878188e-06 6.684975e-06 8.177122e-06 -9.7986407e-06 -0.0065279625 0 23335300 -0.0065279735 -0.0065279735 1.6453361e-06 6.5134636e-06 7.967545e-06 -9.5450002e-06 -0.0065279735 0 23335400 -0.0065279844 -0.0065279844 1.6038002e-06 6.3479675e-06 7.7653554e-06 -9.3019223e-06 -0.0065279844 0 23335500 -0.0065279949 -0.0065279949 1.5632137e-06 6.1882448e-06 7.5702531e-06 -9.0688568e-06 -0.0065279949 0 23335600 -0.0065280053 -0.0065280053 1.5235761e-06 6.034064e-06 7.3819512e-06 -8.8452868e-06 -0.0065280053 0 23335700 -0.0065280155 -0.0065280155 1.4848844e-06 5.8852041e-06 7.2001759e-06 -8.6307267e-06 -0.0065280155 0 23335800 -0.0065280255 -0.0065280255 1.4471331e-06 5.7414537e-06 7.0246654e-06 -8.4247197e-06 -0.0065280255 0 23335900 -0.0065280352 -0.0065280352 1.4103147e-06 5.6026104e-06 6.8551697e-06 -8.2268361e-06 -0.0065280352 0 23336000 -0.0065280448 -0.0065280448 1.3744198e-06 5.468481e-06 6.6914498e-06 -8.0366714e-06 -0.0065280448 0 23336100 -0.0065280542 -0.0065280542 1.3394375e-06 5.3388803e-06 6.533277e-06 -7.8538449e-06 -0.0065280542 0 23336200 -0.0065280635 -0.0065280635 1.3053555e-06 5.2136314e-06 6.3804329e-06 -7.6779977e-06 -0.0065280635 0 23336300 -0.0065280726 -0.0065280726 1.2721605e-06 5.0925647e-06 6.2327083e-06 -7.5087916e-06 -0.0065280726 0 23336400 -0.0065280815 -0.0065280815 1.2398381e-06 4.9755182e-06 6.0899034e-06 -7.3459074e-06 -0.0065280815 0 23336500 -0.0065280903 -0.0065280903 1.208373e-06 4.8623365e-06 5.9518269e-06 -7.1890444e-06 -0.0065280903 0 23336600 -0.006528099 -0.006528099 1.1777494e-06 4.752871e-06 5.8182956e-06 -7.0379184e-06 -0.006528099 0 23336700 -0.0065281075 -0.0065281075 1.1479509e-06 4.6469794e-06 5.6891343e-06 -6.8922609e-06 -0.0065281075 0 23336800 -0.0065281159 -0.0065281159 1.1189607e-06 4.5445253e-06 5.5641753e-06 -6.7518185e-06 -0.0065281159 0 23336900 -0.0065281241 -0.0065281241 1.0907615e-06 4.445378e-06 5.4432579e-06 -6.6163515e-06 -0.0065281241 0 23336955 -0.0065281286 -0.0065281286 1.0758567e-06 4.3931692e-06 5.3795885e-06 -6.5451878e-06 -0.0065281286 0 Loop time of 16.0989 on 1 procs for 3689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652766356382 -0.00652812856383 -0.00652812856383 Force two-norm initial, final = 4.41616e-05 9.02463e-06 Force max component initial, final = 4.14132e-05 1.92437e-06 Final line search alpha, max atom move = 0.5 9.62185e-07 Iterations, force evaluations = 3689 3690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.519 | 14.519 | 14.519 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40321 | 0.40321 | 0.40321 | 0.0 | 2.50 Output | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Modify | 0.0038314 | 0.0038314 | 0.0038314 | 0.0 | 0.02 Other | | 1.171 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23336955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23336955 -0.0065256982 -0.0065256982 0.0035783778 -0.0015912435 2.9065584e-05 0.012297311 -0.0065256982 0 23337000 -0.006525713 -0.006525713 9.2486848e-06 -0.0001661041 -4.7315416e-05 0.00024116557 -0.006525713 0 23337100 -0.0065257315 -0.0065257315 2.5268078e-06 1.0991912e-05 1.2558237e-05 -1.5969726e-05 -0.0065257315 0 23337200 -0.0065257492 -0.0065257492 2.4702043e-06 1.0870133e-05 1.2076049e-05 -1.5535569e-05 -0.0065257492 0 23337300 -0.0065257664 -0.0065257664 2.4143447e-06 1.0552931e-05 1.17224e-05 -1.5032297e-05 -0.0065257664 0 23337400 -0.006525783 -0.006525783 2.3588716e-06 1.0247363e-05 1.1382675e-05 -1.4553423e-05 -0.006525783 0 23337500 -0.0065257991 -0.0065257991 2.3038953e-06 9.9533591e-06 1.1055866e-05 -1.4097539e-05 -0.0065257991 0 23337600 -0.0065258147 -0.0065258147 2.2495115e-06 9.6704217e-06 1.074141e-05 -1.3663298e-05 -0.0065258147 0 23337700 -0.0065258298 -0.0065258298 2.1958031e-06 9.3980759e-06 1.0438775e-05 -1.3249441e-05 -0.0065258298 0 23337800 -0.0065258445 -0.0065258445 2.1428408e-06 9.1358693e-06 1.014745e-05 -1.2854797e-05 -0.0065258445 0 23337900 -0.0065258588 -0.0065258588 2.0906849e-06 8.8833709e-06 9.866952e-06 -1.2478268e-05 -0.0065258588 0 23338000 -0.0065258727 -0.0065258727 2.0393862e-06 8.6401702e-06 9.5968196e-06 -1.2118831e-05 -0.0065258727 0 23338100 -0.0065258862 -0.0065258862 1.9889868e-06 8.4058757e-06 9.3366135e-06 -1.1775529e-05 -0.0065258862 0 23338200 -0.0065258994 -0.0065258994 1.9395213e-06 8.1801141e-06 9.085915e-06 -1.1447465e-05 -0.0065258994 0 23338300 -0.0065259122 -0.0065259122 1.8910173e-06 7.9625296e-06 8.8443251e-06 -1.1133803e-05 -0.0065259122 0 23338400 -0.0065259247 -0.0065259247 1.8434965e-06 7.7527825e-06 8.6114632e-06 -1.0833756e-05 -0.0065259247 0 23338500 -0.006525937 -0.006525937 1.7969749e-06 7.5505491e-06 8.3869666e-06 -1.0546591e-05 -0.006525937 0 23338600 -0.0065259489 -0.0065259489 1.7514638e-06 7.3555201e-06 8.1704892e-06 -1.0271618e-05 -0.0065259489 0 23338700 -0.0065259606 -0.0065259606 1.7069703e-06 7.1674003e-06 7.9617006e-06 -1.000819e-05 -0.0065259606 0 23338800 -0.0065259721 -0.0065259721 1.6634974e-06 6.9859081e-06 7.7602858e-06 -9.7557017e-06 -0.0065259721 0 23338900 -0.0065259833 -0.0065259833 1.621045e-06 6.8107744e-06 7.5659437e-06 -9.5135831e-06 -0.0065259833 0 23339000 -0.0065259943 -0.0065259943 1.5796099e-06 6.641742e-06 7.3783871e-06 -9.2812994e-06 -0.0065259943 0 23339100 -0.006526005 -0.006526005 1.5391863e-06 6.4785655e-06 7.1973416e-06 -9.0583481e-06 -0.006526005 0 23339200 -0.0065260156 -0.0065260156 1.4997663e-06 6.3210101e-06 7.0225452e-06 -8.8442565e-06 -0.0065260156 0 23339300 -0.006526026 -0.006526026 1.4613397e-06 6.1688517e-06 6.8537475e-06 -8.63858e-06 -0.006526026 0 23339400 -0.0065260361 -0.0065260361 1.4238949e-06 6.0218757e-06 6.6907091e-06 -8.4409001e-06 -0.0065260361 0 23339500 -0.0065260461 -0.0065260461 1.3874186e-06 5.8798772e-06 6.5332013e-06 -8.2508227e-06 -0.0065260461 0 23339600 -0.0065260559 -0.0065260559 1.3518964e-06 5.7426601e-06 6.3810054e-06 -8.0679764e-06 -0.0065260559 0 23339695 -0.006526065 -0.006526065 1.3193615e-06 5.6178681e-06 6.2425977e-06 -7.9023812e-06 -0.006526065 0 Loop time of 12.0086 on 1 procs for 2740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652569815241 -0.00652606502168 -0.00652606502168 Force two-norm initial, final = 3.5692e-05 9.79041e-06 Force max component initial, final = 3.25935e-05 2.08662e-06 Final line search alpha, max atom move = 0.5 1.04331e-06 Iterations, force evaluations = 2740 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22815 | 0.22815 | 0.22815 | 0.0 | 1.90 Output | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.18 Modify | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.16 Other | | 1.123 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23339695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23339695 -0.0065243288 -0.0065243288 0.0025732048 -0.0011647658 4.8699635e-05 0.0088356805 -0.0065243288 0 23339700 -0.0065243315 -0.0065243315 0.0012601973 -0.0013008187 -0.00039404084 0.0054754515 -0.0065243315 0 23339800 -0.0065243499 -0.0065243499 2.4199812e-06 8.7825537e-06 1.1761375e-05 -1.3283985e-05 -0.0065243499 0 23339900 -0.0065243664 -0.0065243664 2.3547802e-06 1.0516453e-05 1.0955902e-05 -1.4408014e-05 -0.0065243664 0 23340000 -0.0065243824 -0.0065243824 2.2983844e-06 1.0221696e-05 1.0641992e-05 -1.3968535e-05 -0.0065243824 0 23340100 -0.0065243979 -0.0065243979 2.2427613e-06 9.9344283e-06 1.0342904e-05 -1.3549049e-05 -0.0065243979 0 23340200 -0.0065244129 -0.0065244129 2.1879737e-06 9.6578824e-06 1.0055013e-05 -1.3148975e-05 -0.0065244129 0 23340300 -0.0065244276 -0.0065244276 2.1340772e-06 9.3916086e-06 9.7778306e-06 -1.2767207e-05 -0.0065244276 0 23340400 -0.0065244419 -0.0065244419 2.0811182e-06 9.1351697e-06 9.5108988e-06 -1.2402714e-05 -0.0065244419 0 23340500 -0.0065244557 -0.0065244557 2.0291347e-06 8.8881491e-06 9.2537829e-06 -1.2054528e-05 -0.0065244557 0 23340600 -0.0065244693 -0.0065244693 1.9781574e-06 8.6501499e-06 9.0060682e-06 -1.1721746e-05 -0.0065244693 0 23340700 -0.0065244825 -0.0065244825 1.9282102e-06 8.4207936e-06 8.7673594e-06 -1.1403522e-05 -0.0065244825 0 23340800 -0.0065244954 -0.0065244954 1.8793112e-06 8.1997195e-06 8.5372796e-06 -1.1099066e-05 -0.0065244954 0 23340900 -0.006524508 -0.006524508 1.8314732e-06 7.9865833e-06 8.3154696e-06 -1.0807633e-05 -0.006524508 0 23341000 -0.0065245204 -0.0065245204 1.7847043e-06 7.7810568e-06 8.1015864e-06 -1.052853e-05 -0.0065245204 0 23341100 -0.0065245324 -0.0065245324 1.7390086e-06 7.5828265e-06 7.8953032e-06 -1.0261104e-05 -0.0065245324 0 23341200 -0.0065245442 -0.0065245442 1.6943864e-06 7.3915936e-06 7.6963079e-06 -1.0004742e-05 -0.0065245442 0 23341300 -0.0065245558 -0.0065245558 1.6508349e-06 7.2070724e-06 7.5043025e-06 -9.7588703e-06 -0.0065245558 0 23341400 -0.0065245672 -0.0065245672 1.6083483e-06 7.0289905e-06 7.3190026e-06 -9.5229482e-06 -0.0065245672 0 23341500 -0.0065245783 -0.0065245783 1.5669185e-06 6.8570874e-06 7.1401368e-06 -9.2964686e-06 -0.0065245783 0 23341600 -0.0065245892 -0.0065245892 1.5265353e-06 6.6911145e-06 6.9674455e-06 -9.0789541e-06 -0.0065245892 0 23341630 -0.0065245923 -0.0065245923 1.5150182e-06 6.6440574e-06 6.9184843e-06 -9.0174871e-06 -0.0065245923 0 Loop time of 8.49676 on 1 procs for 1935 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652432875226 -0.00652459232023 -0.00652459232023 Force two-norm initial, final = 2.70812e-05 1.03716e-05 Force max component initial, final = 2.34246e-05 2.32223e-06 Final line search alpha, max atom move = 0.5 1.16112e-06 Iterations, force evaluations = 1935 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6701 | 7.6701 | 7.6701 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 2.61 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Modify | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.50 Other | | 0.5611 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23341630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23341630 -0.0065235461 -0.0065235461 0.001557607 -0.00068862735 5.5486185e-05 0.0053059621 -0.0065235461 0 23341700 -0.0065235578 -0.0065235578 2.3349095e-06 -3.544041e-06 8.6317339e-06 1.9170356e-06 -0.0065235578 0 23341800 -0.0065235726 -0.0065235726 2.1472756e-06 9.5932875e-06 9.65532e-06 -1.2806781e-05 -0.0065235726 0 23341900 -0.0065235869 -0.0065235869 2.0935051e-06 9.3509979e-06 9.3792376e-06 -1.244972e-05 -0.0065235869 0 23342000 -0.0065236009 -0.0065236009 2.040789e-06 9.0990608e-06 9.1265068e-06 -1.2103201e-05 -0.0065236009 0 23342100 -0.0065236145 -0.0065236145 1.989128e-06 8.8562831e-06 8.8830512e-06 -1.177195e-05 -0.0065236145 0 23342200 -0.0065236278 -0.0065236278 1.9385426e-06 8.6223237e-06 8.6484393e-06 -1.1455135e-05 -0.0065236278 0 23342300 -0.0065236409 -0.0065236409 1.8890476e-06 8.396814e-06 8.4223013e-06 -1.1151972e-05 -0.0065236409 0 23342400 -0.0065236536 -0.0065236536 1.8406528e-06 8.1794022e-06 8.2042841e-06 -1.0861728e-05 -0.0065236536 0 23342500 -0.006523666 -0.006523666 1.7933636e-06 7.969753e-06 7.9940515e-06 -1.0583714e-05 -0.006523666 0 23342600 -0.0065236782 -0.0065236782 1.7471812e-06 7.7675461e-06 7.7912824e-06 -1.0317285e-05 -0.0065236782 0 23342700 -0.0065236901 -0.0065236901 1.7021038e-06 7.5724763e-06 7.5956703e-06 -1.0061835e-05 -0.0065236901 0 23342800 -0.0065237018 -0.0065237018 1.6581262e-06 7.3842519e-06 7.4069229e-06 -9.8167962e-06 -0.0065237018 0 23342818 -0.0065237038 -0.0065237038 1.6507589e-06 7.3529143e-06 7.3754983e-06 -9.776136e-06 -0.0065237038 0 Loop time of 5.22981 on 1 procs for 1188 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0065235460824 -0.00652370375986 -0.00652370375986 Force two-norm initial, final = 1.88323e-05 1.07396e-05 Force max component initial, final = 1.40694e-05 2.48279e-06 Final line search alpha, max atom move = 0.5 1.24139e-06 Iterations, force evaluations = 1188 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7323 | 4.7323 | 4.7323 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 3.53 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Modify | 0.01755 | 0.01755 | 0.01755 | 0.0 | 0.34 Other | | 0.2951 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23342818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23342818 -0.0065231286 -0.0065231286 0.00085716015 0.0003910073 0.00024808978 0.0019323834 -0.0065231286 0 23342900 -0.0065231393 -0.0065231393 1.9029023e-06 8.1171797e-06 6.9759141e-06 -9.3843871e-06 -0.0065231393 0 23343000 -0.006523152 -0.006523152 1.8407648e-06 8.1857092e-06 8.1319078e-06 -1.0795323e-05 -0.006523152 0 23343100 -0.0065231645 -0.0065231645 1.7933831e-06 7.9752634e-06 7.9257517e-06 -1.0520866e-05 -0.0065231645 0 23343200 -0.0065231766 -0.0065231766 1.7471218e-06 7.7733948e-06 7.7251985e-06 -1.0257228e-05 -0.0065231766 0 23343230 -0.0065231801 -0.0065231801 1.7339148e-06 7.7161989e-06 7.6683726e-06 -1.0182827e-05 -0.0065231801 0 Loop time of 1.79853 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652312857402 -0.00652318011465 -0.00652318011465 Force two-norm initial, final = 1.26029e-05 1.09399e-05 Force max component initial, final = 5.12453e-06 2.58495e-06 Final line search alpha, max atom move = 0.5 1.29247e-06 Iterations, force evaluations = 412 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 1.54 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Other | | 0.1863 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23343230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23343230 -0.0065236429 -0.0065236429 -0.00068833571 -0.00040501928 0.00021758163 -0.0018775695 -0.0065236429 0 23343300 -0.0065236504 -0.0065236504 1.3776361e-06 3.8097365e-06 1.3691678e-05 -1.3368506e-05 -0.0065236504 0 23343400 -0.0065236608 -0.0065236608 1.3890795e-06 6.2827243e-06 6.3051101e-06 -8.4205959e-06 -0.0065236608 0 23343500 -0.0065236711 -0.0065236711 1.3533239e-06 6.1514036e-06 6.1470838e-06 -8.2385159e-06 -0.0065236711 0 23343600 -0.0065236812 -0.0065236812 1.3185328e-06 6.0123758e-06 6.0080488e-06 -8.0648262e-06 -0.0065236812 0 23343700 -0.0065236911 -0.0065236911 1.2846925e-06 5.877912e-06 5.8736495e-06 -7.897484e-06 -0.0065236911 0 23343800 -0.0065237009 -0.0065237009 1.2517828e-06 5.7478691e-06 5.7436703e-06 -7.736191e-06 -0.0065237009 0 23343878 -0.0065237083 -0.0065237083 1.2270637e-06 5.6506407e-06 5.6464904e-06 -7.61594e-06 -0.0065237083 0 Loop time of 2.85321 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00652364287518 -0.0065237083361 -0.0065237083361 Force two-norm initial, final = 1.15041e-05 9.80092e-06 Force max component initial, final = 4.97945e-06 2.08719e-06 Final line search alpha, max atom move = 0.5 1.04359e-06 Iterations, force evaluations = 648 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6089 | 2.6089 | 2.6089 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 0.40 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.02 Other | | 0.2319 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23343878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23343878 -0.0065247135 -0.0065247135 -0.001506249 0.0006350116 -1.3990772e-05 -0.0051397679 -0.0065247135 0 23343900 -0.0065247162 -0.0065247162 -6.5942765e-05 0.00034802383 0.00016845627 -0.0007143084 -0.0065247162 0 23344000 -0.0065247236 -0.0065247236 3.0876902e-07 2.9343268e-06 2.529337e-06 -4.5373568e-06 -0.0065247236 0 23344100 -0.0065247308 -0.0065247308 3.0714004e-07 2.5397456e-06 2.6335419e-06 -4.2518674e-06 -0.0065247308 0 23344200 -0.006524738 -0.006524738 3.0452565e-07 2.5164632e-06 2.6107907e-06 -4.2136769e-06 -0.006524738 0 23344300 -0.0065247452 -0.0065247452 3.0187279e-07 2.4941217e-06 2.5876263e-06 -4.1761296e-06 -0.0065247452 0 23344400 -0.0065247523 -0.0065247523 2.9918627e-07 2.471996e-06 2.5646823e-06 -4.1391195e-06 -0.0065247523 0 23344500 -0.0065247593 -0.0065247593 2.9647025e-07 2.4500857e-06 2.5419623e-06 -4.1026373e-06 -0.0065247593 0 23344600 -0.0065247663 -0.0065247663 2.9372867e-07 2.4283925e-06 2.5194676e-06 -4.0666741e-06 -0.0065247663 0 23344700 -0.0065247732 -0.0065247732 2.9096519e-07 2.4069172e-06 2.4971995e-06 -4.0312212e-06 -0.0065247732 0 23344800 -0.00652478 -0.00652478 2.881833e-07 2.3856609e-06 2.4751588e-06 -3.9962699e-06 -0.00652478 0 23344900 -0.0065247869 -0.0065247869 2.8538624e-07 2.3646242e-06 2.4533462e-06 -3.9618117e-06 -0.0065247869 0 23345000 -0.0065247936 -0.0065247936 2.8257707e-07 2.3438075e-06 2.431762e-06 -3.9278383e-06 -0.0065247936 0 23345100 -0.0065248003 -0.0065248003 2.7975865e-07 2.323211e-06 2.4104064e-06 -3.8943415e-06 -0.0065248003 0 23345200 -0.006524807 -0.006524807 2.7693367e-07 2.3028348e-06 2.3892796e-06 -3.8613133e-06 -0.006524807 0 23345300 -0.0065248136 -0.0065248136 2.7410464e-07 2.2826786e-06 2.3683812e-06 -3.8287459e-06 -0.0065248136 0 23345400 -0.0065248201 -0.0065248201 2.7127391e-07 2.2627422e-06 2.3477109e-06 -3.7966314e-06 -0.0065248201 0 23345500 -0.0065248266 -0.0065248266 2.6844372e-07 2.2430252e-06 2.3272683e-06 -3.7649623e-06 -0.0065248266 0 23345600 -0.0065248331 -0.0065248331 2.656161e-07 2.2235267e-06 2.3070526e-06 -3.733731e-06 -0.0065248331 0 23345700 -0.0065248395 -0.0065248395 2.6279299e-07 2.2042462e-06 2.287063e-06 -3.7029303e-06 -0.0065248395 0 23345800 -0.0065248459 -0.0065248459 2.5997619e-07 2.1851828e-06 2.2672987e-06 -3.6725529e-06 -0.0065248459 0 23345900 -0.0065248522 -0.0065248522 2.5716738e-07 2.1663353e-06 2.2477585e-06 -3.6425917e-06 -0.0065248522 0 23346000 -0.0065248585 -0.0065248585 2.5436813e-07 2.1477028e-06 2.2284413e-06 -3.6130397e-06 -0.0065248585 0 23346100 -0.0065248647 -0.0065248647 2.515799e-07 2.129284e-06 2.2093459e-06 -3.5838902e-06 -0.0065248647 0 23346200 -0.0065248709 -0.0065248709 2.4880402e-07 2.1110776e-06 2.1904708e-06 -3.5551364e-06 -0.0065248709 0 23346300 -0.006524877 -0.006524877 2.4604179e-07 2.0930823e-06 2.1718147e-06 -3.5267716e-06 -0.006524877 0 23346400 -0.0065248831 -0.0065248831 2.4329434e-07 2.0752965e-06 2.1533759e-06 -3.4987894e-06 -0.0065248831 0 23346500 -0.0065248892 -0.0065248892 2.4056278e-07 2.0577188e-06 2.1351529e-06 -3.4711834e-06 -0.0065248892 0 23346600 -0.0065248952 -0.0065248952 2.3784808e-07 2.0403474e-06 2.1171441e-06 -3.4439472e-06 -0.0065248952 0 23346700 -0.0065249012 -0.0065249012 2.3515119e-07 2.0231809e-06 2.0993476e-06 -3.4170749e-06 -0.0065249012 0 23346800 -0.0065249071 -0.0065249071 2.3247296e-07 2.0062174e-06 2.0817617e-06 -3.3905603e-06 -0.0065249071 0 23346900 -0.006524913 -0.006524913 2.2981415e-07 1.9894552e-06 2.0643846e-06 -3.3643974e-06 -0.006524913 0 23347000 -0.0065249189 -0.0065249189 2.2717549e-07 1.9728925e-06 2.0472144e-06 -3.3385804e-06 -0.0065249189 0 23347100 -0.0065249247 -0.0065249247 2.2455763e-07 1.9565274e-06 2.0302491e-06 -3.3131036e-06 -0.0065249247 0 23347200 -0.0065249305 -0.0065249305 2.2196117e-07 1.940358e-06 2.0134868e-06 -3.2879613e-06 -0.0065249305 0 23347300 -0.0065249362 -0.0065249362 2.1938666e-07 1.9243825e-06 1.9969255e-06 -3.263148e-06 -0.0065249362 0 23347400 -0.0065249419 -0.0065249419 2.1683457e-07 1.9085988e-06 1.9805631e-06 -3.2386582e-06 -0.0065249419 0 23347500 -0.0065249476 -0.0065249476 2.1430537e-07 1.8930051e-06 1.9643977e-06 -3.2144866e-06 -0.0065249476 0 23347600 -0.0065249532 -0.0065249532 2.1179944e-07 1.8775992e-06 1.9484271e-06 -3.190628e-06 -0.0065249532 0 23347700 -0.0065249589 -0.0065249589 2.0931713e-07 1.8623792e-06 1.9326492e-06 -3.167077e-06 -0.0065249589 0 23347800 -0.0065249644 -0.0065249644 2.0685877e-07 1.8473431e-06 1.917062e-06 -3.1438288e-06 -0.0065249644 0 23347900 -0.00652497 -0.00652497 2.0442461e-07 1.8324889e-06 1.9016633e-06 -3.1208783e-06 -0.00652497 0 23348000 -0.0065249755 -0.0065249755 2.0201492e-07 1.8178144e-06 1.886451e-06 -3.0982206e-06 -0.0065249755 0 23348100 -0.0065249809 -0.0065249809 1.9962987e-07 1.8033176e-06 1.8714229e-06 -3.0758509e-06 -0.0065249809 0 23348200 -0.0065249864 -0.0065249864 1.9726966e-07 1.7889965e-06 1.856577e-06 -3.0537645e-06 -0.0065249864 0 23348300 -0.0065249918 -0.0065249918 1.9493442e-07 1.774849e-06 1.841911e-06 -3.0319567e-06 -0.0065249918 0 23348400 -0.0065249971 -0.0065249971 1.9262427e-07 1.760873e-06 1.8274228e-06 -3.0104229e-06 -0.0065249971 0 23348500 -0.0065250025 -0.0065250025 1.9033929e-07 1.7470664e-06 1.8131103e-06 -2.9891588e-06 -0.0065250025 0 23348600 -0.0065250078 -0.0065250078 1.8807955e-07 1.7334272e-06 1.7989713e-06 -2.9681599e-06 -0.0065250078 0 23348700 -0.006525013 -0.006525013 1.8584509e-07 1.7199534e-06 1.7850037e-06 -2.9474218e-06 -0.006525013 0 23348800 -0.0065250183 -0.0065250183 1.8363592e-07 1.7066428e-06 1.7712053e-06 -2.9269404e-06 -0.0065250183 0 23348900 -0.0065250235 -0.0065250235 1.8145205e-07 1.6934935e-06 1.7575741e-06 -2.9067114e-06 -0.0065250235 0 23349000 -0.0065250287 -0.0065250287 1.7929344e-07 1.6805033e-06 1.7441079e-06 -2.8867309e-06 -0.0065250287 0 23349100 -0.0065250338 -0.0065250338 1.7716006e-07 1.6676703e-06 1.7308045e-06 -2.8669946e-06 -0.0065250338 0 23349200 -0.006525039 -0.006525039 1.7505186e-07 1.6549924e-06 1.717662e-06 -2.8474988e-06 -0.006525039 0 23349300 -0.0065250441 -0.0065250441 1.7296876e-07 1.6424676e-06 1.7046782e-06 -2.8282395e-06 -0.0065250441 0 23349400 -0.0065250491 -0.0065250491 1.7091067e-07 1.630094e-06 1.691851e-06 -2.809213e-06 -0.0065250491 0 23349500 -0.0065250542 -0.0065250542 1.6887749e-07 1.6178694e-06 1.6791785e-06 -2.7904154e-06 -0.0065250542 0 23349600 -0.0065250592 -0.0065250592 1.6686912e-07 1.6057921e-06 1.6666584e-06 -2.7718431e-06 -0.0065250592 0 23349700 -0.0065250642 -0.0065250642 1.6488541e-07 1.5938599e-06 1.6542889e-06 -2.7534926e-06 -0.0065250642 0 23349800 -0.0065250691 -0.0065250691 1.6292625e-07 1.5820711e-06 1.6420679e-06 -2.7353602e-06 -0.0065250691 0 23349900 -0.006525074 -0.006525074 1.6099148e-07 1.5704235e-06 1.6299933e-06 -2.7174424e-06 -0.006525074 0 23350000 -0.0065250789 -0.0065250789 1.5908095e-07 1.5589155e-06 1.6180633e-06 -2.699736e-06 -0.0065250789 0 23350100 -0.0065250838 -0.0065250838 1.5719448e-07 1.5475449e-06 1.6062759e-06 -2.6822374e-06 -0.0065250838 0 23350200 -0.0065250887 -0.0065250887 1.5533191e-07 1.5363101e-06 1.5946291e-06 -2.6649435e-06 -0.0065250887 0 23350300 -0.0065250935 -0.0065250935 1.5349307e-07 1.5252091e-06 1.583121e-06 -2.6478509e-06 -0.0065250935 0 23350400 -0.0065250983 -0.0065250983 1.5167776e-07 1.5142401e-06 1.5717497e-06 -2.6309565e-06 -0.0065250983 0 23350500 -0.0065251031 -0.0065251031 1.4988579e-07 1.5034012e-06 1.5605134e-06 -2.6142572e-06 -0.0065251031 0 23350600 -0.0065251078 -0.0065251078 1.4811697e-07 1.4926908e-06 1.5494101e-06 -2.59775e-06 -0.0065251078 0 23350700 -0.0065251125 -0.0065251125 1.4637108e-07 1.4821069e-06 1.538438e-06 -2.5814317e-06 -0.0065251125 0 23350800 -0.0065251172 -0.0065251172 1.4464792e-07 1.4716479e-06 1.5275953e-06 -2.5652995e-06 -0.0065251172 0 23350900 -0.0065251219 -0.0065251219 1.4294728e-07 1.461312e-06 1.5168802e-06 -2.5493504e-06 -0.0065251219 0 23351000 -0.0065251265 -0.0065251265 1.4126896e-07 1.4510975e-06 1.5062909e-06 -2.5335816e-06 -0.0065251265 0 23351100 -0.0065251312 -0.0065251312 1.3961272e-07 1.4410028e-06 1.4958257e-06 -2.5179903e-06 -0.0065251312 0 23351200 -0.0065251358 -0.0065251358 1.3797833e-07 1.431026e-06 1.4854828e-06 -2.5025738e-06 -0.0065251358 0 23351300 -0.0065251403 -0.0065251403 1.3636558e-07 1.4211656e-06 1.4752605e-06 -2.4873293e-06 -0.0065251403 0 23351400 -0.0065251449 -0.0065251449 1.3477425e-07 1.4114199e-06 1.465157e-06 -2.4722542e-06 -0.0065251449 0 23351500 -0.0065251494 -0.0065251494 1.3320409e-07 1.4017873e-06 1.4551708e-06 -2.4573459e-06 -0.0065251494 0 23351600 -0.0065251539 -0.0065251539 1.316549e-07 1.3922662e-06 1.4453002e-06 -2.4426018e-06 -0.0065251539 0 23351700 -0.0065251584 -0.0065251584 1.3012642e-07 1.3828551e-06 1.4355436e-06 -2.4280194e-06 -0.0065251584 0 23351800 -0.0065251629 -0.0065251629 1.2861843e-07 1.3735524e-06 1.4258992e-06 -2.4135963e-06 -0.0065251629 0 23351900 -0.0065251673 -0.0065251673 1.2713069e-07 1.3643565e-06 1.4163656e-06 -2.39933e-06 -0.0065251673 0 23352000 -0.0065251718 -0.0065251718 1.2566298e-07 1.355266e-06 1.4069412e-06 -2.3852182e-06 -0.0065251718 0 23352100 -0.0065251762 -0.0065251762 1.2421505e-07 1.3462793e-06 1.3976244e-06 -2.3712585e-06 -0.0065251762 0 23352200 -0.0065251805 -0.0065251805 1.2278667e-07 1.337395e-06 1.3884137e-06 -2.3574487e-06 -0.0065251805 0 23352300 -0.0065251849 -0.0065251849 1.213776e-07 1.3286116e-06 1.3793075e-06 -2.3437864e-06 -0.0065251849 0 23352400 -0.0065251892 -0.0065251892 1.1998762e-07 1.3199277e-06 1.3703045e-06 -2.3302694e-06 -0.0065251892 0 23352500 -0.0065251935 -0.0065251935 1.1861648e-07 1.3113419e-06 1.3614031e-06 -2.3168956e-06 -0.0065251935 0 23352600 -0.0065251978 -0.0065251978 1.1726397e-07 1.3028528e-06 1.352602e-06 -2.3036629e-06 -0.0065251978 0 23352700 -0.0065252021 -0.0065252021 1.1592983e-07 1.294459e-06 1.3438996e-06 -2.2905691e-06 -0.0065252021 0 23352800 -0.0065252064 -0.0065252064 1.1461383e-07 1.2861591e-06 1.3352946e-06 -2.2776122e-06 -0.0065252064 0 23352900 -0.0065252106 -0.0065252106 1.1331576e-07 1.2779519e-06 1.3267855e-06 -2.2647901e-06 -0.0065252106 0 23353000 -0.0065252148 -0.0065252148 1.1203538e-07 1.269836e-06 1.3183711e-06 -2.252101e-06 -0.0065252148 0 23353100 -0.006525219 -0.006525219 1.1077246e-07 1.2618101e-06 1.31005e-06 -2.2395427e-06 -0.006525219 0 23353200 -0.0065252232 -0.0065252232 1.0952678e-07 1.2538729e-06 1.3018208e-06 -2.2271134e-06 -0.0065252232 0 23353300 -0.0065252273 -0.0065252273 1.082981e-07 1.2460233e-06 1.2936823e-06 -2.2148113e-06 -0.0065252273 0 23353400 -0.0065252315 -0.0065252315 1.0708619e-07 1.2382598e-06 1.2856332e-06 -2.2026344e-06 -0.0065252315 0 23353500 -0.0065252356 -0.0065252356 1.0589086e-07 1.2305814e-06 1.2776722e-06 -2.1905809e-06 -0.0065252356 0 23353600 -0.0065252397 -0.0065252397 1.0471186e-07 1.2229867e-06 1.269798e-06 -2.1786491e-06 -0.0065252397 0 23353700 -0.0065252438 -0.0065252438 1.0354898e-07 1.2154748e-06 1.2620094e-06 -2.1668372e-06 -0.0065252438 0 23353800 -0.0065252478 -0.0065252478 1.02402e-07 1.2080442e-06 1.2543053e-06 -2.1551435e-06 -0.0065252478 0 23353878 -0.006525251 -0.006525251 1.0151826e-07 1.2023042e-06 1.2483539e-06 -2.1461034e-06 -0.006525251 0 Loop time of 43.6805 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652471349686 -0.00652525094183 -0.0065252509822 Force two-norm initial, final = 1.6187e-05 6.35401e-06 Force max component initial, final = 1.36306e-05 1.26915e-06 Final line search alpha, max atom move = 1 1.26915e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.096 | 39.096 | 39.096 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0564 | 1.0564 | 1.0564 | 0.0 | 2.42 Output | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Modify | 0.010678 | 0.010678 | 0.010678 | 0.0 | 0.02 Other | | 3.494 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23353878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23353878 -0.0065267591 -0.0065267591 -0.0022930483 0.00095936937 -1.8554197e-05 -0.0078199601 -0.0065267591 0 23353900 -0.0065267626 -0.0065267626 -0.0001022964 0.00052738866 0.00025467421 -0.0010889521 -0.0065267626 0 23354000 -0.0065267672 -0.0065267672 -1.5999664e-06 -1.9599029e-06 -2.9668898e-06 1.2689331e-07 -0.0065267672 0 23354100 -0.0065267717 -0.0065267717 -1.5439802e-06 -2.4402784e-06 -2.6698119e-06 4.7814971e-07 -0.0065267717 0 23354200 -0.006526776 -0.006526776 -1.4915002e-06 -2.3463497e-06 -2.564631e-06 4.364802e-07 -0.006526776 0 23354300 -0.0065267803 -0.0065267803 -1.4410583e-06 -2.2544828e-06 -2.4639159e-06 3.9522392e-07 -0.0065267803 0 23354400 -0.0065267845 -0.0065267845 -1.3925628e-06 -2.1656982e-06 -2.3665769e-06 3.5458665e-07 -0.0065267845 0 23354500 -0.0065267886 -0.0065267886 -1.3459275e-06 -2.0798928e-06 -2.2724965e-06 3.1460677e-07 -0.0065267886 0 23354600 -0.0065267927 -0.0065267927 -1.3010704e-06 -1.9969647e-06 -2.1815635e-06 2.7531707e-07 -0.0065267927 0 23354700 -0.0065267966 -0.0065267966 -1.2579136e-06 -1.9168154e-06 -2.0936707e-06 2.3674522e-07 -0.0065267966 0 23354800 -0.0065268005 -0.0065268005 -1.2163834e-06 -1.8393498e-06 -2.0087149e-06 1.9891443e-07 -0.0065268005 0 23354900 -0.0065268044 -0.0065268044 -1.1764096e-06 -1.7644762e-06 -1.9265962e-06 1.6184362e-07 -0.0065268044 0 23355000 -0.0065268082 -0.0065268082 -1.1379254e-06 -1.6921061e-06 -1.8472182e-06 1.2554802e-07 -0.0065268082 0 23355100 -0.0065268119 -0.0065268119 -1.1008675e-06 -1.6221542e-06 -1.7704878e-06 9.0039358e-08 -0.0065268119 0 23355200 -0.0065268156 -0.0065268156 -1.0651756e-06 -1.5545379e-06 -1.6963152e-06 5.5326325e-08 -0.0065268156 0 23355300 -0.0065268192 -0.0065268192 -1.0307923e-06 -1.4891779e-06 -1.6246137e-06 2.1414782e-08 -0.0065268192 0 23355400 -0.0065268228 -0.0065268228 -9.9766289e-07 -1.4259971e-06 -1.5552996e-06 -1.1691924e-08 -0.0065268228 0 23355500 -0.0065268263 -0.0065268263 -9.657355e-07 -1.3649217e-06 -1.488292e-06 -4.3992731e-08 -0.0065268263 0 23355600 -0.0065268298 -0.0065268298 -9.3496057e-07 -1.3058801e-06 -1.423513e-06 -7.5488619e-08 -0.0065268298 0 23355700 -0.0065268332 -0.0065268332 -9.0529089e-07 -1.2488032e-06 -1.3608871e-06 -1.0618237e-07 -0.0065268332 0 23355800 -0.0065268366 -0.0065268366 -8.7668148e-07 -1.1936245e-06 -1.3003416e-06 -1.360784e-07 -0.0065268366 0 23355900 -0.00652684 -0.00652684 -8.4908946e-07 -1.1402796e-06 -1.2418062e-06 -1.6518261e-07 -0.00652684 0 23356000 -0.0065268434 -0.0065268434 -8.224739e-07 -1.0887064e-06 -1.1852132e-06 -1.9350214e-07 -0.0065268434 0 23356100 -0.0065268467 -0.0065268467 -7.9679576e-07 -1.038845e-06 -1.1304969e-06 -2.210453e-07 -0.0065268467 0 23356200 -0.0065268499 -0.0065268499 -7.7201781e-07 -9.9063766e-07 -1.0775944e-06 -2.4782139e-07 -0.0065268499 0 23356300 -0.0065268532 -0.0065268532 -7.4810442e-07 -9.4402837e-07 -1.0264443e-06 -2.7384058e-07 -0.0065268532 0 23356400 -0.0065268564 -0.0065268564 -7.2502167e-07 -8.9896331e-07 -9.7698788e-07 -2.9911382e-07 -0.0065268564 0 23356500 -0.0065268596 -0.0065268596 -7.0273705e-07 -8.553904e-07 -9.291681e-07 -3.2365264e-07 -0.0065268596 0 23356600 -0.0065268627 -0.0065268627 -6.8121954e-07 -8.132594e-07 -8.8292999e-07 -3.4746922e-07 -0.0065268627 0 23356700 -0.0065268659 -0.0065268659 -6.604395e-07 -7.725218e-07 -8.3822051e-07 -3.7057618e-07 -0.0065268659 0 23356800 -0.006526869 -0.006526869 -6.4036856e-07 -7.3313078e-07 -7.9498837e-07 -3.9298652e-07 -0.006526869 0 23356900 -0.0065268721 -0.0065268721 -6.2097957e-07 -6.950411e-07 -7.5318406e-07 -4.1471356e-07 -0.0065268721 0 23357000 -0.0065268751 -0.0065268751 -6.022466e-07 -6.5820909e-07 -7.127598e-07 -4.3577089e-07 -0.0065268751 0 23357100 -0.0065268782 -0.0065268782 -5.8414478e-07 -6.2259262e-07 -6.7366942e-07 -4.5617229e-07 -0.0065268782 0 23357200 -0.0065268812 -0.0065268812 -5.6665033e-07 -5.8815097e-07 -6.3586833e-07 -4.7593169e-07 -0.0065268812 0 23357300 -0.0065268842 -0.0065268842 -5.4974047e-07 -5.5484483e-07 -5.9931349e-07 -4.9506308e-07 -0.0065268842 0 23357400 -0.0065268872 -0.0065268872 -5.3339337e-07 -5.2263626e-07 -5.639633e-07 -5.1358056e-07 -0.0065268872 0 23357500 -0.0065268901 -0.0065268901 -5.1758814e-07 -4.9148861e-07 -5.2977762e-07 -5.314982e-07 -0.0065268901 0 23357600 -0.0065268931 -0.0065268931 -5.0230474e-07 -4.6136648e-07 -4.9671768e-07 -5.4883006e-07 -0.0065268931 0 23357700 -0.006526896 -0.006526896 -4.8752396e-07 -4.3223571e-07 -4.64746e-07 -5.6559017e-07 -0.006526896 0 23357800 -0.0065268989 -0.0065268989 -4.7322737e-07 -4.0406328e-07 -4.3382642e-07 -5.8179242e-07 -0.0065268989 0 23357900 -0.0065269018 -0.0065269018 -4.5939734e-07 -3.7681735e-07 -4.0392401e-07 -5.9745065e-07 -0.0065269018 0 23358000 -0.0065269047 -0.0065269047 -4.4601688e-07 -3.504671e-07 -3.7500498e-07 -6.1257855e-07 -0.0065269047 0 23358100 -0.0065269075 -0.0065269075 -4.3306976e-07 -3.2498283e-07 -3.4703679e-07 -6.2718966e-07 -0.0065269075 0 23358200 -0.0065269104 -0.0065269104 -4.2054036e-07 -3.0033583e-07 -3.1998792e-07 -6.4129735e-07 -0.0065269104 0 23358300 -0.0065269132 -0.0065269132 -4.0841372e-07 -2.7649835e-07 -2.9382796e-07 -6.5491483e-07 -0.0065269132 0 23358400 -0.006526916 -0.006526916 -3.9667544e-07 -2.5344365e-07 -2.6852756e-07 -6.680551e-07 -0.006526916 0 23358500 -0.0065269188 -0.0065269188 -3.8531171e-07 -2.3114584e-07 -2.4405833e-07 -6.8073096e-07 -0.0065269188 0 23358600 -0.0065269216 -0.0065269216 -3.7430926e-07 -2.0957993e-07 -2.2039286e-07 -6.92955e-07 -0.0065269216 0 23358700 -0.0065269244 -0.0065269244 -3.6365534e-07 -1.8872178e-07 -1.9750467e-07 -7.0473958e-07 -0.0065269244 0 23358800 -0.0065269271 -0.0065269271 -3.533377e-07 -1.685481e-07 -1.7536818e-07 -7.1609683e-07 -0.0065269271 0 23358900 -0.0065269299 -0.0065269299 -3.4334457e-07 -1.4903635e-07 -1.5395868e-07 -7.2703868e-07 -0.0065269299 0 23359000 -0.0065269326 -0.0065269326 -3.3366463e-07 -1.301648e-07 -1.3325229e-07 -7.3757678e-07 -0.0065269326 0 23359100 -0.0065269354 -0.0065269354 -3.2428699e-07 -1.1191243e-07 -1.1322598e-07 -7.4772255e-07 -0.0065269354 0 23359200 -0.0065269381 -0.0065269381 -3.1520118e-07 -9.4258928e-08 -9.3857427e-08 -7.5748719e-07 -0.0065269381 0 23359300 -0.0065269408 -0.0065269408 -3.0639714e-07 -7.7184682e-08 -7.5125126e-08 -7.6688161e-07 -0.0065269408 0 23359400 -0.0065269434 -0.0065269434 -2.9786519e-07 -6.0670758e-08 -5.7008267e-08 -7.7591653e-07 -0.0065269434 0 23359500 -0.0065269461 -0.0065269461 -2.8959599e-07 -4.4698835e-08 -3.9486764e-08 -7.8460238e-07 -0.0065269461 0 23359600 -0.0065269488 -0.0065269488 -2.815806e-07 -2.9251231e-08 -2.2541187e-08 -7.9294938e-07 -0.0065269488 0 23359700 -0.0065269514 -0.0065269514 -2.7381036e-07 -1.431086e-08 -6.152774e-09 -8.0096745e-07 -0.0065269514 0 23359800 -0.0065269541 -0.0065269541 -2.6627699e-07 1.3879603e-10 9.696588e-09 -8.0866635e-07 -0.0065269541 0 23359900 -0.0065269567 -0.0065269567 -2.5897247e-07 1.4113685e-08 2.5024443e-08 -8.1605552e-07 -0.0065269567 0 23360000 -0.0065269593 -0.0065269593 -2.5188908e-07 2.7629249e-08 3.9847728e-08 -8.2314421e-07 -0.0065269593 0 23360100 -0.006526962 -0.006526962 -2.4501943e-07 4.0700357e-08 5.4182768e-08 -8.2994141e-07 -0.006526962 0 23360200 -0.0065269646 -0.0065269646 -2.3835635e-07 5.3341425e-08 6.8045409e-08 -8.364559e-07 -0.0065269646 0 23360300 -0.0065269671 -0.0065269671 -2.3189298e-07 6.5566358e-08 8.1450914e-08 -8.4269621e-07 -0.0065269671 0 23360400 -0.0065269697 -0.0065269697 -2.2562266e-07 7.7388608e-08 9.4414065e-08 -8.4867065e-07 -0.0065269697 0 23360500 -0.0065269723 -0.0065269723 -2.1953901e-07 8.882117e-08 1.0694913e-07 -8.5438733e-07 -0.0065269723 0 23360600 -0.0065269749 -0.0065269749 -2.1363586e-07 9.9876606e-08 1.1906989e-07 -8.5985409e-07 -0.0065269749 0 23360700 -0.0065269774 -0.0065269774 -2.0790728e-07 1.1056706e-07 1.3078972e-07 -8.6507861e-07 -0.0065269774 0 23360800 -0.00652698 -0.00652698 -2.0234753e-07 1.2090425e-07 1.4212146e-07 -8.7006832e-07 -0.00652698 0 23360900 -0.0065269825 -0.0065269825 -1.9695109e-07 1.3089956e-07 1.5307763e-07 -8.7483046e-07 -0.0065269825 0 23361000 -0.006526985 -0.006526985 -1.9171265e-07 1.405639e-07 1.6367022e-07 -8.7937208e-07 -0.006526985 0 23361100 -0.0065269875 -0.0065269875 -1.8662707e-07 1.4990791e-07 1.739109e-07 -8.8370002e-07 -0.0065269875 0 23361200 -0.00652699 -0.00652699 -1.8168938e-07 1.5894183e-07 1.8381094e-07 -8.878209e-07 -0.00652699 0 23361300 -0.0065269925 -0.0065269925 -1.7689482e-07 1.6767555e-07 1.9338119e-07 -8.917412e-07 -0.0065269925 0 23361400 -0.006526995 -0.006526995 -1.7223877e-07 1.7611866e-07 2.0263219e-07 -8.9546718e-07 -0.006526995 0 23361500 -0.0065269975 -0.0065269975 -1.677168e-07 1.8428041e-07 2.1157411e-07 -8.9900493e-07 -0.0065269975 0 23361600 -0.006527 -0.006527 -1.633246e-07 1.9216977e-07 2.2021681e-07 -9.0236036e-07 -0.006527 0 23361700 -0.0065270025 -0.0065270025 -1.5905804e-07 1.9979537e-07 2.2856975e-07 -9.0553924e-07 -0.0065270025 0 23361800 -0.0065270049 -0.0065270049 -1.549131e-07 2.0716561e-07 2.3664218e-07 -9.0854709e-07 -0.0065270049 0 23361900 -0.0065270074 -0.0065270074 -1.5088595e-07 2.1428856e-07 2.4444295e-07 -9.1138935e-07 -0.0065270074 0 23362000 -0.0065270098 -0.0065270098 -1.4697285e-07 2.2117205e-07 2.5198068e-07 -9.1407127e-07 -0.0065270098 0 23362100 -0.0065270122 -0.0065270122 -1.4317019e-07 2.2782367e-07 2.592637e-07 -9.1659792e-07 -0.0065270122 0 23362200 -0.0065270147 -0.0065270147 -1.3947451e-07 2.3425071e-07 2.6630004e-07 -9.1897428e-07 -0.0065270147 0 23362300 -0.0065270171 -0.0065270171 -1.3588245e-07 2.4046027e-07 2.7309747e-07 -9.2120511e-07 -0.0065270171 0 23362400 -0.0065270195 -0.0065270195 -1.3239078e-07 2.4645921e-07 2.7966353e-07 -9.2329509e-07 -0.0065270195 0 23362500 -0.0065270219 -0.0065270219 -1.2899636e-07 2.5225412e-07 2.860055e-07 -9.252487e-07 -0.0065270219 0 23362600 -0.0065270243 -0.0065270243 -1.2569617e-07 2.5785142e-07 2.921304e-07 -9.2707034e-07 -0.0065270243 0 23362700 -0.0065270267 -0.0065270267 -1.2248728e-07 2.6325732e-07 2.9804506e-07 -9.2876422e-07 -0.0065270267 0 23362800 -0.006527029 -0.006527029 -1.1936687e-07 2.684778e-07 3.0375607e-07 -9.303345e-07 -0.006527029 0 23362900 -0.0065270314 -0.0065270314 -1.1633223e-07 2.7351865e-07 3.0926977e-07 -9.3178512e-07 -0.0065270314 0 23363000 -0.0065270338 -0.0065270338 -1.133807e-07 2.7838552e-07 3.1459237e-07 -9.3311999e-07 -0.0065270338 0 23363100 -0.0065270361 -0.0065270361 -1.1050975e-07 2.8308379e-07 3.197298e-07 -9.3434285e-07 -0.0065270361 0 23363200 -0.0065270385 -0.0065270385 -1.0771691e-07 2.8761875e-07 3.2468786e-07 -9.3545733e-07 -0.0065270385 0 23363300 -0.0065270408 -0.0065270408 -1.049998e-07 2.9199545e-07 3.294721e-07 -9.3646694e-07 -0.0065270408 0 23363400 -0.0065270431 -0.0065270431 -1.0235611e-07 2.9621883e-07 3.3408796e-07 -9.3737513e-07 -0.0065270431 0 23363500 -0.0065270455 -0.0065270455 -9.9783619e-08 3.0029366e-07 3.3854067e-07 -9.3818518e-07 -0.0065270455 0 23363600 -0.0065270478 -0.0065270478 -9.7280194e-08 3.042245e-07 3.4283524e-07 -9.3890032e-07 -0.0065270478 0 23363700 -0.0065270501 -0.0065270501 -9.4843728e-08 3.0801585e-07 3.4697662e-07 -9.3952366e-07 -0.0065270501 0 23363800 -0.0065270524 -0.0065270524 -9.2472238e-08 3.1167198e-07 3.5096952e-07 -9.4005821e-07 -0.0065270524 0 23363878 -0.0065270542 -0.0065270542 -9.0666301e-08 3.1443261e-07 3.5398386e-07 -9.4041538e-07 -0.0065270542 0 Loop time of 43.7603 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652675905237 -0.00652705418032 -0.00652705420328 Force two-norm initial, final = 2.19748e-05 4.79148e-06 Force max component initial, final = 2.07368e-05 9.02691e-07 Final line search alpha, max atom move = 1 9.02691e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.407 | 39.407 | 39.407 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7749 | 0.7749 | 0.7749 | 0.0 | 1.77 Output | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.05 Modify | 0.051355 | 0.051355 | 0.051355 | 0.0 | 0.12 Other | | 3.504 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23363878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23363878 -0.0065290546 -0.0065290546 -0.0030511761 0.0012386504 -1.003995e-05 -0.010382139 -0.0065290546 0 23363900 -0.0065290601 -0.0065290601 -0.00013627066 0.00069709592 0.00034536467 -0.0014512726 -0.0065290601 0 23364000 -0.006529065 -0.006529065 -2.4724348e-06 -3.2505759e-06 -5.0394234e-06 8.7269499e-07 -0.006529065 0 23364100 -0.0065290696 -0.0065290696 -2.3932276e-06 -3.9010111e-06 -4.663194e-06 1.3845221e-06 -0.0065290696 0 23364200 -0.006529074 -0.006529074 -2.3186738e-06 -3.7879558e-06 -4.5251857e-06 1.3571199e-06 -0.006529074 0 23364300 -0.0065290782 -0.0065290782 -2.2469087e-06 -3.6768313e-06 -4.3924982e-06 1.3286033e-06 -0.0065290782 0 23364400 -0.0065290824 -0.0065290824 -2.1778085e-06 -3.569021e-06 -4.2637435e-06 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-0.0065292655 -0.0065292655 -2.3767097e-07 -1.9342616e-07 -2.2051904e-07 -2.9906771e-07 -0.0065292655 0 23373500 -0.0065292669 -0.0065292669 -2.3307864e-07 -1.8493712e-07 -2.1035337e-07 -3.0394543e-07 -0.0065292669 0 23373600 -0.0065292683 -0.0065292683 -2.2859533e-07 -1.7665853e-07 -2.0044042e-07 -3.0868703e-07 -0.0065292683 0 23373700 -0.0065292697 -0.0065292697 -2.2421799e-07 -1.6858466e-07 -1.9077331e-07 -3.1329601e-07 -0.0065292697 0 23373800 -0.0065292711 -0.0065292711 -2.1994369e-07 -1.6070996e-07 -1.8134536e-07 -3.1777576e-07 -0.0065292711 0 23373878 -0.0065292722 -0.0065292722 -2.1667941e-07 -1.5470245e-07 -1.7415338e-07 -3.211824e-07 -0.0065292722 0 Loop time of 43.4538 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065290546399 -0.00652927221509 -0.00652927222902 Force two-norm initial, final = 2.85907e-05 3.73207e-06 Force max component initial, final = 2.75263e-05 7.10391e-07 Final line search alpha, max atom move = 1 7.10391e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.374 | 39.374 | 39.374 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9822 | 0.9822 | 0.9822 | 0.0 | 2.26 Output | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.05 Modify | 0.010413 | 0.010413 | 0.010413 | 0.0 | 0.02 Other | | 3.063 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23373878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23373878 -0.0065317431 -0.0065317431 -0.0037625489 0.001448803 1.3957198e-05 -0.012750407 -0.0065317431 0 23373900 -0.0065317512 -0.0065317512 -0.00016792214 0.00084710098 0.00043741088 -0.0017882783 -0.0065317512 0 23374000 -0.0065317574 -0.0065317574 -3.2271933e-06 -3.7991925e-06 -6.6454439e-06 7.6305657e-07 -0.0065317574 0 23374100 -0.0065317632 -0.0065317632 -3.1284209e-06 -4.6075966e-06 -6.2230953e-06 1.4454292e-06 -0.0065317632 0 23374200 -0.0065317687 -0.0065317687 -3.0352548e-06 -4.4902612e-06 -6.0617668e-06 1.4462636e-06 -0.0065317687 0 23374300 -0.006531774 -0.006531774 -2.9455171e-06 -4.3744587e-06 -5.906297e-06 1.4442042e-06 -0.006531774 0 23374400 -0.0065317791 -0.0065317791 -2.8590562e-06 -4.2618745e-06 -5.7550741e-06 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-0.0065319487 -3.689755e-07 -5.1161251e-07 -6.812423e-07 8.5928296e-08 -0.0065319487 0 23383500 -0.0065319496 -0.0065319496 -3.6260534e-07 -5.0072257e-07 -6.6647018e-07 7.9376725e-08 -0.0065319496 0 23383600 -0.0065319506 -0.0065319506 -3.5637783e-07 -4.9007443e-07 -6.520269e-07 7.2967836e-08 -0.0065319506 0 23383700 -0.0065319515 -0.0065319515 -3.5028916e-07 -4.7966189e-07 -6.3790404e-07 6.6698458e-08 -0.0065319515 0 23383800 -0.0065319524 -0.0065319524 -3.4433558e-07 -4.6947889e-07 -6.2409337e-07 6.0565509e-08 -0.0065319524 0 23383878 -0.0065319532 -0.0065319532 -3.3978327e-07 -4.6169173e-07 -6.1353265e-07 5.5874573e-08 -0.0065319532 0 Loop time of 43.7179 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065317430949 -0.00653195314812 -0.00653195315741 Force two-norm initial, final = 3.4922e-05 3.04765e-06 Force max component initial, final = 3.37968e-05 5.66119e-07 Final line search alpha, max atom move = 1 5.66119e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.218 | 39.218 | 39.218 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97744 | 0.97744 | 0.97744 | 0.0 | 2.24 Output | 0.019624 | 0.019624 | 0.019624 | 0.0 | 0.04 Modify | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.26 Other | | 3.391 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23383878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23383878 -0.0065348709 -0.0065348709 -0.0044200734 0.0015763266 6.0939105e-05 -0.014897486 -0.0065348709 0 23383900 -0.0065348819 -0.0065348819 -0.00019693481 0.00097281093 0.00053187999 -0.0020954953 -0.0065348819 0 23384000 -0.0065348902 -0.0065348902 -3.9116488e-06 -3.8329589e-06 -8.0453802e-06 1.4339273e-07 -0.0065348902 0 23384100 -0.0065348979 -0.0065348979 -3.7958373e-06 -4.7738016e-06 -7.6119266e-06 9.9821638e-07 -0.0065348979 0 23384200 -0.0065349053 -0.0065349053 -3.6864051e-06 -4.6622593e-06 -7.4321001e-06 1.0351442e-06 -0.0065349053 0 23384300 -0.0065349124 -0.0065349124 -3.5809583e-06 -4.5517387e-06 -7.2584364e-06 1.0673002e-06 -0.0065349124 0 23384400 -0.0065349192 -0.0065349192 -3.4793211e-06 -4.4441416e-06 -7.0891936e-06 1.0953718e-06 -0.0065349192 0 23384500 -0.0065349257 -0.0065349257 -3.381328e-06 -4.3393893e-06 -6.9242518e-06 1.1196571e-06 -0.0065349257 0 23384600 -0.0065349319 -0.0065349319 -3.2868218e-06 -4.2374009e-06 -6.7634993e-06 1.1404349e-06 -0.0065349319 0 23384700 -0.0065349379 -0.0065349379 -3.1956531e-06 -4.1380978e-06 -6.606827e-06 1.1579656e-06 -0.0065349379 0 23384800 -0.0065349436 -0.0065349436 -3.1076801e-06 -4.041404e-06 -6.4541289e-06 1.1724926e-06 -0.0065349436 0 23384900 -0.0065349491 -0.0065349491 -3.0227681e-06 -3.947246e-06 -6.3053017e-06 1.1842434e-06 -0.0065349491 0 23385000 -0.0065349544 -0.0065349544 -2.9407888e-06 -3.8555524e-06 -6.1602446e-06 1.1934305e-06 -0.0065349544 0 23385100 -0.0065349595 -0.0065349595 -2.8616204e-06 -3.766254e-06 -6.0188596e-06 1.2002524e-06 -0.0065349595 0 23385200 -0.0065349644 -0.0065349644 -2.7851469e-06 -3.6792838e-06 -5.8810513e-06 1.2048944e-06 -0.0065349644 0 23385300 -0.0065349691 -0.0065349691 -2.7112578e-06 -3.5945767e-06 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-1.1537535e-06 -1.6332664e-06 -2.6122487e-06 7.8425462e-07 -0.006535067 0 23389000 -0.0065350686 -0.0065350686 -1.1297792e-06 -1.6001677e-06 -2.5590369e-06 7.6986689e-07 -0.0065350686 0 23389100 -0.0065350702 -0.0065350702 -1.106447e-06 -1.567865e-06 -2.5070984e-06 7.5562235e-07 -0.0065350702 0 23389200 -0.0065350717 -0.0065350717 -1.0837364e-06 -1.5363372e-06 -2.4564e-06 7.4152807e-07 -0.0065350717 0 23389300 -0.0065350732 -0.0065350732 -1.0616276e-06 -1.5055637e-06 -2.4069094e-06 7.2759036e-07 -0.0065350732 0 23389400 -0.0065350746 -0.0065350746 -1.0401017e-06 -1.4755246e-06 -2.3585951e-06 7.1381477e-07 -0.0065350746 0 23389500 -0.0065350761 -0.0065350761 -1.0191403e-06 -1.4462006e-06 -2.3114266e-06 7.0020615e-07 -0.0065350761 0 23389600 -0.0065350775 -0.0065350775 -9.9872596e-07 -1.4175727e-06 -2.2653739e-06 6.867687e-07 -0.0065350775 0 23389700 -0.0065350789 -0.0065350789 -9.7884153e-07 -1.3896226e-06 -2.220408e-06 6.7350604e-07 -0.0065350789 0 23389800 -0.0065350802 -0.0065350802 -9.5947066e-07 -1.3623325e-06 -2.1765007e-06 6.6042126e-07 -0.0065350802 0 23389900 -0.0065350816 -0.0065350816 -9.4059759e-07 -1.3356851e-06 -2.1336246e-06 6.4751689e-07 -0.0065350816 0 23390000 -0.0065350829 -0.0065350829 -9.2220704e-07 -1.3096633e-06 -2.0917528e-06 6.3479502e-07 -0.0065350829 0 23390100 -0.0065350842 -0.0065350842 -9.0428434e-07 -1.284251e-06 -2.0508594e-06 6.2225732e-07 -0.0065350842 0 23390200 -0.0065350854 -0.0065350854 -8.868153e-07 -1.259432e-06 -2.0109189e-06 6.0990503e-07 -0.0065350854 0 23390300 -0.0065350867 -0.0065350867 -8.6978624e-07 -1.2351909e-06 -1.9719068e-06 5.9773904e-07 -0.0065350867 0 23390400 -0.0065350879 -0.0065350879 -8.5318395e-07 -1.2115127e-06 -1.9337991e-06 5.8575991e-07 -0.0065350879 0 23390500 -0.0065350891 -0.0065350891 -8.3699567e-07 -1.1883825e-06 -1.8965723e-06 5.7396786e-07 -0.0065350891 0 23390600 -0.0065350903 -0.0065350903 -8.212091e-07 -1.1657863e-06 -1.8602038e-06 5.6236284e-07 -0.0065350903 0 23390700 -0.0065350914 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23393400 -0.0065351175 -0.0065351175 -5.0319755e-07 -7.0259511e-07 -1.114808e-06 3.0781045e-07 -0.0065351175 0 23393500 -0.0065351183 -0.0065351183 -4.9518138e-07 -6.9073828e-07 -1.09574e-06 3.0093418e-07 -0.0065351183 0 23393600 -0.0065351191 -0.0065351191 -4.8733743e-07 -6.7912863e-07 -1.0770709e-06 2.9418723e-07 -0.0065351191 0 23393700 -0.0065351199 -0.0065351199 -4.7966117e-07 -6.6776011e-07 -1.0587907e-06 2.875673e-07 -0.0065351199 0 23393800 -0.0065351207 -0.0065351207 -4.7214826e-07 -6.566268e-07 -1.04089e-06 2.8107201e-07 -0.0065351207 0 23393878 -0.0065351213 -0.0065351213 -4.6639885e-07 -6.481024e-07 -1.0271849e-06 2.7609073e-07 -0.0065351213 0 Loop time of 43.6606 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653487091169 -0.00653512128523 -0.00653512129302 Force two-norm initial, final = 4.07357e-05 2.79009e-06 Force max component initial, final = 3.94753e-05 4.53386e-07 Final line search alpha, max atom move = 1 4.53386e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.127 | 39.127 | 39.127 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0434 | 1.0434 | 1.0434 | 0.0 | 2.39 Output | 0.039979 | 0.039979 | 0.039979 | 0.0 | 0.09 Modify | 0.030884 | 0.030884 | 0.030884 | 0.0 | 0.07 Other | | 3.42 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23393878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23393878 -0.0065384573 -0.0065384573 -0.0050121513 0.0016050624 0.00014164598 -0.016783162 -0.0065384573 0 23393900 -0.0065384712 -0.0065384712 -0.00022272886 0.0010682091 0.0006302713 -0.002366667 -0.0065384712 0 23394000 -0.0065384822 -0.0065384822 -4.5030376e-06 -3.3943889e-06 -9.2738478e-06 -8.408762e-07 -0.0065384822 0 23394100 -0.0065384924 -0.0065384924 -4.3732736e-06 -4.4284554e-06 -8.8725488e-06 1.8118328e-07 -0.0065384924 0 23394200 -0.0065385022 -0.0065385022 -4.2504373e-06 -4.3312218e-06 -8.678324e-06 2.5823383e-07 -0.0065385022 0 23394300 -0.0065385116 -0.0065385116 -4.1320418e-06 -4.2344813e-06 -8.4903324e-06 3.2868842e-07 -0.0065385116 0 23394400 -0.0065385206 -0.0065385206 -4.0178918e-06 -4.1402337e-06 -8.3068213e-06 3.9337974e-07 -0.0065385206 0 23394500 -0.0065385292 -0.0065385292 -3.9078035e-06 -4.048412e-06 -8.1276778e-06 4.5267944e-07 -0.0065385292 0 23394600 -0.0065385375 -0.0065385375 -3.8016022e-06 -3.9589464e-06 -7.9527967e-06 5.0693635e-07 -0.0065385375 0 23394700 -0.0065385455 -0.0065385455 -3.6991222e-06 -3.8717697e-06 -7.7820751e-06 5.5647812e-07 -0.0065385455 0 23394800 -0.0065385531 -0.0065385531 -3.6002057e-06 -3.7868166e-06 -7.615413e-06 6.0161247e-07 -0.0065385531 0 23394900 -0.0065385605 -0.0065385605 -3.5047028e-06 -3.7040245e-06 -7.4527124e-06 6.426284e-07 -0.0065385605 0 23395000 -0.0065385676 -0.0065385676 -3.412471e-06 -3.6233323e-06 -7.2938779e-06 6.7979729e-07 -0.0065385676 0 23395100 -0.0065385744 -0.0065385744 -3.3233745e-06 -3.5446813e-06 -7.1388162e-06 7.1337403e-07 -0.0065385744 0 23395200 -0.0065385809 -0.0065385809 -3.2372844e-06 -3.4680146e-06 -6.9874364e-06 7.4359788e-07 -0.0065385809 0 23395300 -0.0065385872 -0.0065385872 -3.1540777e-06 -3.3932771e-06 -6.8396496e-06 7.706935e-07 -0.0065385872 0 23395400 -0.0065385933 -0.0065385933 -3.0736375e-06 -3.3204153e-06 -6.6953691e-06 7.9487182e-07 -0.0065385933 0 23395500 -0.0065385992 -0.0065385992 -2.9958523e-06 -3.2493777e-06 -6.55451e-06 8.1633081e-07 -0.0065385992 0 23395600 -0.0065386048 -0.0065386048 -2.9206159e-06 -3.1801142e-06 -6.4169897e-06 8.352563e-07 -0.0065386048 0 23395700 -0.0065386103 -0.0065386103 -2.847827e-06 -3.1125761e-06 -6.2827274e-06 8.5182264e-07 -0.0065386103 0 23395800 -0.0065386155 -0.0065386155 -2.7773891e-06 -3.0467166e-06 -6.1516442e-06 8.6619352e-07 -0.0065386155 0 23395900 -0.0065386206 -0.0065386206 -2.7092102e-06 -2.98249e-06 -6.023663e-06 8.7852243e-07 -0.0065386206 0 23396000 -0.0065386255 -0.0065386255 -2.6432024e-06 -2.9198521e-06 -5.8987086e-06 8.8895343e-07 -0.0065386255 0 23396100 -0.0065386303 -0.0065386303 -2.5792819e-06 -2.8587599e-06 -5.7767074e-06 8.9762161e-07 -0.0065386303 0 23396200 -0.0065386348 -0.0065386348 -2.5173687e-06 -2.7991719e-06 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-0.0065388971 -0.0065388971 -6.5389149e-07 -7.8732327e-07 -1.5831151e-06 4.0876395e-07 -0.0065388971 0 23403500 -0.006538898 -0.006538898 -6.4411584e-07 -7.7560362e-07 -1.5592488e-06 4.0250494e-07 -0.006538898 0 23403600 -0.006538899 -0.006538899 -6.3454339e-07 -7.6411682e-07 -1.5358586e-06 3.9634524e-07 -0.006538899 0 23403700 -0.0065388999 -0.0065388999 -6.2516893e-07 -7.528574e-07 -1.5129332e-06 3.9028382e-07 -0.0065388999 0 23403800 -0.0065389009 -0.0065389009 -6.1598743e-07 -7.4182e-07 -1.4904618e-06 3.8431955e-07 -0.0065389009 0 23403878 -0.0065389016 -0.0065389016 -6.0895665e-07 -7.333616e-07 -1.4732425e-06 3.7973415e-07 -0.0065389016 0 Loop time of 44.1562 on 1 procs for 10000 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653845725342 -0.0065389015748 -0.00653890158396 Force two-norm initial, final = 4.58733e-05 3.02564e-06 Force max component initial, final = 4.4455e-05 6.0363e-07 Final line search alpha, max atom move = 1 6.0363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.708 | 39.708 | 39.708 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0591 | 1.0591 | 1.0591 | 0.0 | 2.40 Output | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Modify | 0.067905 | 0.067905 | 0.067905 | 0.0 | 0.15 Other | | 3.297 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23403878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23403878 -0.0065426489 -0.0065426489 -0.005564595 0.0018037248 0.00015018213 -0.018647692 -0.0065426489 0 23403900 -0.0065426662 -0.0065426662 -0.00024648204 0.0012030972 0.00069961788 -0.0026421612 -0.0065426662 0 23404000 -0.0065426804 -0.0065426804 -4.992517e-06 -2.3415801e-06 -1.0502945e-05 -2.1330263e-06 -0.0065426804 0 23404100 -0.0065426936 -0.0065426936 -4.8523402e-06 -3.5797378e-06 -1.0045076e-05 -9.322069e-07 -0.0065426936 0 23404200 -0.0065427062 -0.0065427062 -4.7194261e-06 -3.5047216e-06 -9.8398173e-06 -8.137392e-07 -0.0065427062 0 23404300 -0.0065427184 -0.0065427184 -4.5912785e-06 -3.4292988e-06 -9.641014e-06 -7.0352257e-07 -0.0065427184 0 23404400 -0.0065427301 -0.0065427301 -4.4676894e-06 -3.3558402e-06 -9.4466458e-06 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-0.0065432551 -1.3914555e-06 -1.2218499e-06 -3.5061478e-06 5.5363129e-07 -0.0065432551 0 23409900 -0.0065432576 -0.0065432576 -1.3668889e-06 -1.2017535e-06 -3.4480583e-06 5.4914519e-07 -0.0065432576 0 23410000 -0.0065432601 -0.0065432601 -1.3429205e-06 -1.18209e-06 -3.391199e-06 5.445276e-07 -0.0065432601 0 23410100 -0.0065432625 -0.0065432625 -1.3195325e-06 -1.1628488e-06 -3.3355416e-06 5.3979299e-07 -0.0065432625 0 23410200 -0.0065432649 -0.0065432649 -1.2967076e-06 -1.1440195e-06 -3.2810581e-06 5.3495487e-07 -0.0065432649 0 23410300 -0.0065432672 -0.0065432672 -1.2744291e-06 -1.125592e-06 -3.2277213e-06 5.3002588e-07 -0.0065432672 0 23410400 -0.0065432695 -0.0065432695 -1.2526811e-06 -1.1075567e-06 -3.1755046e-06 5.2501784e-07 -0.0065432695 0 23410500 -0.0065432718 -0.0065432718 -1.231448e-06 -1.0899038e-06 -3.124382e-06 5.1994172e-07 -0.0065432718 0 23410600 -0.006543274 -0.006543274 -1.2107149e-06 -1.0726242e-06 -3.0743282e-06 5.1480781e-07 -0.006543274 0 23410700 -0.0065432761 -0.0065432761 -1.1904672e-06 -1.0557087e-06 -3.0253184e-06 5.0962566e-07 -0.0065432761 0 23410800 -0.0065432782 -0.0065432782 -1.170691e-06 -1.0391486e-06 -2.9773285e-06 5.0440418e-07 -0.0065432782 0 23410900 -0.0065432803 -0.0065432803 -1.1513727e-06 -1.0229353e-06 -2.9303346e-06 4.9915167e-07 -0.0065432803 0 23411000 -0.0065432824 -0.0065432824 -1.1324995e-06 -1.0070604e-06 -2.884314e-06 4.9387584e-07 -0.0065432824 0 23411100 -0.0065432844 -0.0065432844 -1.1140586e-06 -9.9151571e-07 -2.8392439e-06 4.8858383e-07 -0.0065432844 0 23411200 -0.0065432863 -0.0065432863 -1.0960378e-06 -9.762934e-07 -2.7951024e-06 4.8328228e-07 -0.0065432863 0 23411300 -0.0065432883 -0.0065432883 -1.0784254e-06 -9.6138572e-07 -2.751868e-06 4.7797737e-07 -0.0065432883 0 23411400 -0.0065432902 -0.0065432902 -1.06121e-06 -9.467851e-07 -2.7095197e-06 4.7267478e-07 -0.0065432902 0 23411500 -0.0065432921 -0.0065432921 -1.0443805e-06 -9.3248423e-07 -2.6680371e-06 4.6737978e-07 -0.0065432921 0 23411600 -0.0065432939 -0.0065432939 -1.0279263e-06 -9.1847596e-07 -2.6274001e-06 4.6209727e-07 -0.0065432939 0 23411700 -0.0065432957 -0.0065432957 -1.011837e-06 -9.0475334e-07 -2.5875894e-06 4.5683172e-07 -0.0065432957 0 23411800 -0.0065432975 -0.0065432975 -9.9610264e-07 -8.9130957e-07 -2.5485856e-06 4.5158728e-07 -0.0065432975 0 23411900 -0.0065432993 -0.0065432993 -9.8071358e-07 -8.7813805e-07 -2.5103705e-06 4.4636775e-07 -0.0065432993 0 23412000 -0.006543301 -0.006543301 -9.6566043e-07 -8.6523232e-07 -2.4729256e-06 4.411766e-07 -0.006543301 0 23412100 -0.0065433027 -0.0065433027 -9.5093413e-07 -8.5258614e-07 -2.4362333e-06 4.3601708e-07 -0.0065433027 0 23412200 -0.0065433044 -0.0065433044 -9.3652589e-07 -8.4019337e-07 -2.4002764e-06 4.3089208e-07 -0.0065433044 0 23412300 -0.006543306 -0.006543306 -9.2242721e-07 -8.2804804e-07 -2.3650379e-06 4.2580426e-07 -0.006543306 0 23412400 -0.0065433077 -0.0065433077 -9.0862987e-07 -8.1614438e-07 -2.3305013e-06 4.2075605e-07 -0.0065433077 0 23412500 -0.0065433093 -0.0065433093 -8.9512586e-07 -8.0447671e-07 -2.2966505e-06 4.1574965e-07 -0.0065433093 0 23412600 -0.0065433108 -0.0065433108 -8.8190746e-07 -7.9303951e-07 -2.2634699e-06 4.1078704e-07 -0.0065433108 0 23412700 -0.0065433124 -0.0065433124 -8.6896717e-07 -7.8182741e-07 -2.2309441e-06 4.0587002e-07 -0.0065433124 0 23412800 -0.0065433139 -0.0065433139 -8.5629771e-07 -7.7083516e-07 -2.1990582e-06 4.0100017e-07 -0.0065433139 0 23412900 -0.0065433154 -0.0065433154 -8.4389205e-07 -7.6005767e-07 -2.1677974e-06 3.9617895e-07 -0.0065433154 0 23413000 -0.0065433169 -0.0065433169 -8.3174336e-07 -7.4948995e-07 -2.1371477e-06 3.9140757e-07 -0.0065433169 0 23413100 -0.0065433184 -0.0065433184 -8.19845e-07 -7.3912715e-07 -2.107095e-06 3.866872e-07 -0.0065433184 0 23413200 -0.0065433198 -0.0065433198 -8.0819055e-07 -7.2896454e-07 -2.0776259e-06 3.8201876e-07 -0.0065433198 0 23413300 -0.0065433212 -0.0065433212 -7.9677378e-07 -7.189975e-07 -2.048727e-06 3.7740313e-07 -0.0065433212 0 23413400 -0.0065433226 -0.0065433226 -7.8558863e-07 -7.0922154e-07 -2.0203853e-06 3.72841e-07 -0.0065433226 0 23413500 -0.006543324 -0.006543324 -7.7462925e-07 -6.9963229e-07 -1.9925884e-06 3.6833296e-07 -0.006543324 0 23413600 -0.0065433254 -0.0065433254 -7.6388993e-07 -6.9022546e-07 -1.9653239e-06 3.6387955e-07 -0.0065433254 0 23413700 -0.0065433267 -0.0065433267 -7.5336516e-07 -6.809969e-07 -1.9385797e-06 3.5948111e-07 -0.0065433267 0 23413800 -0.006543328 -0.006543328 -7.4304955e-07 -6.7194253e-07 -1.9123441e-06 3.5513799e-07 -0.006543328 0 23413878 -0.0065433291 -0.0065433291 -7.3514524e-07 -6.6499851e-07 -1.8922261e-06 3.5178886e-07 -0.0065433291 0 Loop time of 45.4413 on 1 procs for 10000 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654264889742 -0.00654332905593 -0.00654332906896 Force two-norm initial, final = 5.10027e-05 3.6095e-06 Force max component initial, final = 4.93715e-05 8.28354e-07 Final line search alpha, max atom move = 1 8.28354e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.231 | 41.231 | 41.231 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79383 | 0.79383 | 0.79383 | 0.0 | 1.75 Output | 0.023817 | 0.023817 | 0.023817 | 0.0 | 0.05 Modify | 0.030956 | 0.030956 | 0.030956 | 0.0 | 0.07 Other | | 3.361 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23413878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23413878 -0.0065472008 -0.0065472008 -0.0056651065 0.0013927162 0.00064624706 -0.019034283 -0.0065472008 0 23413900 -0.0065472193 -0.0065472193 -0.00024994321 0.0011134741 0.00084613794 -0.0027094416 -0.0065472193 0 23414000 -0.0065472363 -0.0065472363 -5.2268941e-06 -1.2729777e-06 -1.1023689e-05 -3.3840162e-06 -0.0065472363 0 23414100 -0.0065472522 -0.0065472522 -5.0822585e-06 -2.2597805e-06 -1.0886332e-05 -2.1006632e-06 -0.0065472522 0 23414200 -0.0065472675 -0.0065472675 -4.9447134e-06 -2.2108732e-06 -1.0675942e-05 -1.9473253e-06 -0.0065472675 0 23414300 -0.0065472823 -0.0065472823 -4.8121228e-06 -2.1618285e-06 -1.0471089e-05 -1.8034509e-06 -0.0065472823 0 23414400 -0.0065472965 -0.0065472965 -4.6842702e-06 -2.1142212e-06 -1.0270584e-05 -1.6680053e-06 -0.0065472965 0 23414500 -0.0065473102 -0.0065473102 -4.5609512e-06 -2.0680017e-06 -1.0074332e-05 -1.5405195e-06 -0.0065473102 0 23414600 -0.0065473235 -0.0065473235 -4.4419716e-06 -2.023119e-06 -9.8822448e-06 -1.4205509e-06 -0.0065473235 0 23414700 -0.0065473362 -0.0065473362 -4.3271465e-06 -1.9795242e-06 -9.694234e-06 -1.3076813e-06 -0.0065473362 0 23414800 -0.0065473485 -0.0065473485 -4.2163004e-06 -1.937171e-06 -9.5102147e-06 -1.2015155e-06 -0.0065473485 0 23414900 -0.0065473604 -0.0065473604 -4.1092659e-06 -1.8960147e-06 -9.3301033e-06 -1.1016798e-06 -0.0065473604 0 23415000 -0.0065473719 -0.0065473719 -4.0058841e-06 -1.8560132e-06 -9.1538178e-06 -1.0078213e-06 -0.0065473719 0 23415100 -0.006547383 -0.006547383 -3.9060034e-06 -1.8171258e-06 -8.9812781e-06 -9.1960626e-07 -0.006547383 0 23415200 -0.0065473938 -0.0065473938 -3.8094796e-06 -1.7793137e-06 -8.8124056e-06 -8.3671944e-07 -0.0065473938 0 23415300 -0.0065474042 -0.0065474042 -3.7161753e-06 -1.7425399e-06 -8.6471233e-06 -7.5886279e-07 -0.0065474042 0 23415400 -0.0065474142 -0.0065474142 -3.6259598e-06 -1.706769e-06 -8.4853558e-06 -6.8575461e-07 -0.0065474142 0 23415500 -0.0065474239 -0.0065474239 -3.5387082e-06 -1.6719669e-06 -8.3270291e-06 -6.1712865e-07 -0.0065474239 0 23415600 -0.0065474333 -0.0065474333 -3.4543017e-06 -1.6381011e-06 -8.1720708e-06 -5.5273323e-07 -0.0065474333 0 23415700 -0.0065474425 -0.0065474425 -3.3726269e-06 -1.6051405e-06 -8.0204097e-06 -4.9233054e-07 -0.0065474425 0 23415800 -0.0065474513 -0.0065474513 -3.2935757e-06 -1.5730551e-06 -7.8719763e-06 -4.3569569e-07 -0.0065474513 0 23415900 -0.0065474599 -0.0065474599 -3.2170448e-06 -1.5418163e-06 -7.7267021e-06 -3.8261619e-07 -0.0065474599 0 23416000 -0.0065474682 -0.0065474682 -3.142936e-06 -1.5113965e-06 -7.5845202e-06 -3.3289115e-07 -0.0065474682 0 23416100 -0.0065474762 -0.0065474762 -3.0711551e-06 -1.4817695e-06 -7.4453651e-06 -2.8633072e-07 -0.0065474762 0 23416200 -0.0065474841 -0.0065474841 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-0.0065475452 -2.4634894e-06 -1.2239782e-06 -6.2067223e-06 4.0232333e-08 -0.0065475452 0 23417200 -0.0065475511 -0.0065475511 -2.4121888e-06 -1.2015954e-06 -6.0968772e-06 6.1906348e-08 -0.0065475511 0 23417300 -0.0065475569 -0.0065475569 -2.3623658e-06 -1.1797577e-06 -5.9893644e-06 8.2024777e-08 -0.0065475569 0 23417400 -0.0065475625 -0.0065475625 -2.3139679e-06 -1.158449e-06 -5.8841332e-06 1.0067868e-07 -0.0065475625 0 23417500 -0.006547568 -0.006547568 -2.2669446e-06 -1.1376539e-06 -5.7811339e-06 1.1795411e-07 -0.006547568 0 23417600 -0.0065475733 -0.0065475733 -2.2212476e-06 -1.1173574e-06 -5.6803178e-06 1.3393239e-07 -0.0065475733 0 23417700 -0.0065475785 -0.0065475785 -2.1768307e-06 -1.0975451e-06 -5.5816373e-06 1.4869031e-07 -0.0065475785 0 23417800 -0.0065475836 -0.0065475836 -2.1336494e-06 -1.0782031e-06 -5.4850456e-06 1.6230043e-07 -0.0065475836 0 23417900 -0.0065475886 -0.0065475886 -2.0916612e-06 -1.0593181e-06 -5.3904968e-06 1.7483129e-07 -0.0065475886 0 23418000 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-0.0065476647 -0.0065476647 -1.4747695e-06 -7.7237675e-07 -3.9278051e-06 2.7587343e-07 -0.0065476647 0 23419900 -0.006547668 -0.006547668 -1.4498748e-06 -7.6039866e-07 -3.8658341e-06 2.766083e-07 -0.006547668 0 23420000 -0.0065476712 -0.0065476712 -1.4255805e-06 -7.486778e-07 -3.8051379e-06 2.7707428e-07 -0.0065476712 0 23420100 -0.0065476743 -0.0065476743 -1.4018684e-06 -7.3720752e-07 -3.745688e-06 2.772904e-07 -0.0065476743 0 23420200 -0.0065476774 -0.0065476774 -1.3787211e-06 -7.2598146e-07 -3.6874565e-06 2.7727456e-07 -0.0065476774 0 23420300 -0.0065476804 -0.0065476804 -1.356122e-06 -7.1499337e-07 -3.6304161e-06 2.770436e-07 -0.0065476804 0 23420400 -0.0065476834 -0.0065476834 -1.3340546e-06 -7.0423721e-07 -3.57454e-06 2.7661337e-07 -0.0065476834 0 23420500 -0.0065476863 -0.0065476863 -1.3125035e-06 -6.9370712e-07 -3.5198023e-06 2.7599881e-07 -0.0065476863 0 23420600 -0.0065476892 -0.0065476892 -1.2914535e-06 -6.833974e-07 -3.4661772e-06 2.7521397e-07 -0.0065476892 0 23420700 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-0.006547852 -0.006547852 -9.8733789e-07 -5.317301e-07 -2.6734689e-06 2.4318532e-07 -0.006547852 0 23422600 -0.00654797 -0.00654797 -4.288267e-06 7.7246582e-06 -3.6392549e-08 -2.0553067e-05 -0.00654797 0 23422700 -0.0065479722 -0.0065479722 -9.781223e-07 -5.1430299e-07 -2.6530446e-06 2.3298073e-07 -0.0065479722 0 23422800 -0.0065479743 -0.0065479743 -9.6455551e-07 -5.1997248e-07 -2.6125181e-06 2.3882402e-07 -0.0065479743 0 23422900 -0.0065479765 -0.0065479765 -9.5128229e-07 -5.1324184e-07 -2.5773071e-06 2.3670208e-07 -0.0065479765 0 23423000 -0.0065479786 -0.0065479786 -9.3827868e-07 -5.0661297e-07 -2.5427856e-06 2.3456251e-07 -0.0065479786 0 23423100 -0.0065479806 -0.0065479806 -9.2553776e-07 -5.001086e-07 -2.5089173e-06 2.3241266e-07 -0.0065479806 0 23423200 -0.0065479827 -0.0065479827 -9.1305281e-07 -4.9372597e-07 -2.4756879e-06 2.3025545e-07 -0.0065479827 0 23423300 -0.0065479847 -0.0065479847 -9.0081733e-07 -4.8746226e-07 -2.4430833e-06 2.2809361e-07 -0.0065479847 0 23423400 -0.0065479867 -0.0065479867 -8.8882501e-07 -4.8131477e-07 -2.4110899e-06 2.2592966e-07 -0.0065479867 0 23423500 -0.0065479886 -0.0065479886 -8.770697e-07 -4.7528083e-07 -2.3796942e-06 2.2376598e-07 -0.0065479886 0 23423600 -0.0065479906 -0.0065479906 -8.655455e-07 -4.693579e-07 -2.3488833e-06 2.2160473e-07 -0.0065479906 0 23423700 -0.0065479925 -0.0065479925 -8.5424661e-07 -4.6354342e-07 -2.3186443e-06 2.1944792e-07 -0.0065479925 0 23423800 -0.0065479943 -0.0065479943 -8.4316745e-07 -4.5783497e-07 -2.2889648e-06 2.1729743e-07 -0.0065479943 0 23423878 -0.0065479958 -0.0065479958 -8.3467472e-07 -4.5345444e-07 -2.2661953e-06 2.1562556e-07 -0.0065479958 0 Loop time of 43.5392 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654720079322 -0.00654799577975 -0.00654799579829 Force two-norm initial, final = 5.21797e-05 4.30555e-06 Force max component initial, final = 5.03691e-05 1.03618e-06 Final line search alpha, max atom move = 1 1.03618e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.308 | 39.308 | 39.308 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94107 | 0.94107 | 0.94107 | 0.0 | 2.16 Output | 0.044171 | 0.044171 | 0.044171 | 0.0 | 0.10 Modify | 0.030834 | 0.030834 | 0.030834 | 0.0 | 0.07 Other | | 3.215 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23423878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23423878 -0.0065521003 -0.0065521003 -0.0059108427 0.00099452512 0.00092754483 -0.019654598 -0.0065521003 0 23423900 -0.0065521203 -0.0065521203 -0.00025917667 0.0010579773 0.00096443755 -0.0027999449 -0.0065521203 0 23424000 -0.0065521399 -0.0065521399 -5.2416987e-06 2.1605704e-07 -1.1270596e-05 -4.6705575e-06 -0.0065521399 0 23424100 -0.0065521583 -0.0065521583 -5.0986613e-06 -6.1439674e-07 -1.1379024e-05 -3.302563e-06 -0.0065521583 0 23424200 -0.0065521761 -0.0065521761 -4.962224e-06 -5.9496003e-07 -1.1169764e-05 -3.1219485e-06 -0.0065521761 0 23424300 -0.0065521933 -0.0065521933 -4.8307214e-06 -5.7540744e-07 -1.0965242e-05 -2.9515143e-06 -0.0065521933 0 23424400 -0.0065522099 -0.0065522099 -4.7039382e-06 -5.5675893e-07 -1.0764868e-05 -2.7901875e-06 -0.0065522099 0 23424500 -0.0065522259 -0.0065522259 -4.581671e-06 -5.3896999e-07 -1.0568557e-05 -2.6374861e-06 -0.0065522259 0 23424600 -0.0065522414 -0.0065522414 -4.4637261e-06 -5.2199635e-07 -1.0376228e-05 -2.4929541e-06 -0.0065522414 0 23424700 -0.0065522564 -0.0065522564 -4.3499193e-06 -5.0579614e-07 -1.0187802e-05 -2.3561599e-06 -0.0065522564 0 23424800 -0.0065522709 -0.0065522709 -4.2400754e-06 -4.9032979e-07 -1.0003202e-05 -2.2266947e-06 -0.0065522709 0 23424900 -0.0065522849 -0.0065522849 -4.1340276e-06 -4.7555982e-07 -9.8223517e-06 -2.1041712e-06 -0.0065522849 0 23425000 -0.0065522985 -0.0065522985 -4.031617e-06 -4.6145084e-07 -9.6451775e-06 -1.9882228e-06 -0.0065522985 0 23425100 -0.0065523117 -0.0065523117 -3.9326926e-06 -4.4796932e-07 -9.4716063e-06 -1.8785022e-06 -0.0065523117 0 23425200 -0.0065523244 -0.0065523244 -3.8371102e-06 -4.3508354e-07 -9.3015665e-06 -1.7746805e-06 -0.0065523244 0 23425300 -0.0065523368 -0.0065523368 -3.7447326e-06 -4.2276347e-07 -9.1349881e-06 -1.6764461e-06 -0.0065523368 0 23425400 -0.0065523488 -0.0065523488 -3.655429e-06 -4.1098069e-07 -8.9718022e-06 -1.583504e-06 -0.0065523488 0 23425500 -0.0065523604 -0.0065523604 -3.5690747e-06 -3.997083e-07 -8.8119413e-06 -1.4955744e-06 -0.0065523604 0 23425600 -0.0065523716 -0.0065523716 -3.4855509e-06 -3.8892081e-07 -8.6553391e-06 -1.4123927e-06 -0.0065523716 0 23425700 -0.0065523826 -0.0065523826 -3.4047442e-06 -3.785941e-07 -8.5019306e-06 -1.3337077e-06 -0.0065523826 0 23425800 -0.0065523932 -0.0065523932 -3.3265464e-06 -3.687053e-07 -8.3516519e-06 -1.2592819e-06 -0.0065523932 0 23425900 -0.0065524035 -0.0065524035 -3.2508544e-06 -3.5923276e-07 -8.2044403e-06 -1.1888901e-06 -0.0065524035 0 23426000 -0.0065524136 -0.0065524136 -3.1775696e-06 -3.5015595e-07 -8.0602342e-06 -1.1223187e-06 -0.0065524136 0 23426100 -0.0065524233 -0.0065524233 -3.1065981e-06 -3.4145544e-07 -7.9189732e-06 -1.0593656e-06 -0.0065524233 0 23426200 -0.0065524328 -0.0065524328 -3.03785e-06 -3.331128e-07 -7.7805979e-06 -9.9983934e-07 -0.0065524328 0 23426300 -0.006552442 -0.006552442 -2.9712396e-06 -3.2511056e-07 -7.6450501e-06 -9.4355828e-07 -0.006552442 0 23426400 -0.006552451 -0.006552451 -2.906685e-06 -3.1743216e-07 -7.5122725e-06 -8.9035047e-07 -0.006552451 0 23426500 -0.0065524598 -0.0065524598 -2.8441079e-06 -3.1006191e-07 -7.3822089e-06 -8.400529e-07 -0.0065524598 0 23426600 -0.0065524683 -0.0065524683 -2.7834334e-06 -3.029849e-07 -7.2548041e-06 -7.9251115e-07 -0.0065524683 0 23426700 -0.0065524766 -0.0065524766 -2.72459e-06 -2.9618704e-07 -7.1300041e-06 -7.4757887e-07 -0.0065524766 0 23426800 -0.0065524846 -0.0065524846 -2.6675093e-06 -2.8965492e-07 -7.0077555e-06 -7.051174e-07 -0.0065524846 0 23426900 -0.0065524925 -0.0065524925 -2.6121258e-06 -2.8337585e-07 -6.8880062e-06 -6.6499534e-07 -0.0065524925 0 23427000 -0.0065525002 -0.0065525002 -2.558377e-06 -2.7733776e-07 -6.770705e-06 -6.2708815e-07 -0.0065525002 0 23427100 -0.0065525077 -0.0065525077 -2.5062028e-06 -2.7152924e-07 -6.6558014e-06 -5.9127783e-07 -0.0065525077 0 23427200 -0.006552515 -0.006552515 -2.4555461e-06 -2.6593944e-07 -6.5432462e-06 -5.574526e-07 -0.006552515 0 23427300 -0.0065525222 -0.0065525222 -2.4063518e-06 -2.6055804e-07 -6.4329909e-06 -5.2550646e-07 -0.0065525222 0 23427400 -0.0065525291 -0.0065525291 -2.3585674e-06 -2.5537528e-07 -6.3249878e-06 -4.9533905e-07 -0.0065525291 0 23427500 -0.0065525359 -0.0065525359 -2.3121424e-06 -2.5038189e-07 -6.2191902e-06 -4.6685519e-07 -0.0065525359 0 23427600 -0.0065525426 -0.0065525426 -2.2670287e-06 -2.4556905e-07 -6.1155524e-06 -4.3996474e-07 -0.0065525426 0 23427700 -0.0065525491 -0.0065525491 -2.22318e-06 -2.409284e-07 -6.0140294e-06 -4.1458228e-07 -0.0065525491 0 23427800 -0.0065525555 -0.0065525555 -2.180552e-06 -2.3645201e-07 -5.9145771e-06 -3.9062684e-07 -0.0065525555 0 23427900 -0.0065525617 -0.0065525617 -2.1391021e-06 -2.3213232e-07 -5.8171521e-06 -3.6802174e-07 -0.0065525617 0 23428000 -0.0065525678 -0.0065525678 -2.0987895e-06 -2.2796218e-07 -5.721712e-06 -3.4669429e-07 -0.0065525678 0 23428100 -0.0065525737 -0.0065525737 -2.0595752e-06 -2.2393478e-07 -5.6282153e-06 -3.2657563e-07 -0.0065525737 0 23428200 -0.0065525795 -0.0065525795 -2.0214217e-06 -2.2004366e-07 -5.536621e-06 -3.076005e-07 -0.0065525795 0 23428300 -0.0065525853 -0.0065525853 -1.9842929e-06 -2.1628267e-07 -5.446889e-06 -2.8970709e-07 -0.0065525853 0 23428400 -0.0065525908 -0.0065525908 -1.9481543e-06 -2.1264599e-07 -5.3589801e-06 -2.7283682e-07 -0.0065525908 0 23428500 -0.0065525963 -0.0065525963 -1.9129727e-06 -2.0912805e-07 -5.2728558e-06 -2.5693419e-07 -0.0065525963 0 23428600 -0.0065526017 -0.0065526017 -1.8787162e-06 -2.057236e-07 -5.1884783e-06 -2.4194664e-07 -0.0065526017 0 23428700 -0.006552607 -0.006552607 -1.8453542e-06 -2.0242761e-07 -5.1058106e-06 -2.2782436e-07 -0.006552607 0 23428800 -0.0065526121 -0.0065526121 -1.8128573e-06 -1.9923534e-07 -5.0248163e-06 -2.1452016e-07 -0.0065526121 0 23428900 -0.0065526172 -0.0065526172 -1.7811972e-06 -1.9614223e-07 -4.9454599e-06 -2.0198933e-07 -0.0065526172 0 23429000 -0.0065526221 -0.0065526221 -1.7503467e-06 -1.9314399e-07 -4.8677065e-06 -1.9018958e-07 -0.0065526221 0 23429100 -0.006552627 -0.006552627 -1.7202797e-06 -1.9023652e-07 -4.791522e-06 -1.7908074e-07 -0.006552627 0 23429200 -0.0065526318 -0.0065526318 -1.6909712e-06 -1.8741592e-07 -4.7168727e-06 -1.6862486e-07 -0.0065526318 0 23429300 -0.0065526365 -0.0065526365 -1.6623968e-06 -1.8467849e-07 -4.643726e-06 -1.5878596e-07 -0.0065526365 0 23429400 -0.0065526411 -0.0065526411 -1.6345334e-06 -1.8202069e-07 -4.5720497e-06 -1.4952994e-07 -0.0065526411 0 23429500 -0.0065526456 -0.0065526456 -1.6073586e-06 -1.7943918e-07 -4.5018122e-06 -1.4082455e-07 -0.0065526456 0 23429600 -0.00655265 -0.00655265 -1.5808509e-06 -1.7693075e-07 -4.4329827e-06 -1.3263924e-07 -0.00655265 0 23429700 -0.0065526544 -0.0065526544 -1.5549894e-06 -1.7449237e-07 -4.3655309e-06 -1.2494502e-07 -0.0065526544 0 23429800 -0.0065526587 -0.0065526587 -1.5297543e-06 -1.7212114e-07 -4.2994273e-06 -1.1771454e-07 -0.0065526587 0 23429900 -0.0065526629 -0.0065526629 -1.5051263e-06 -1.698143e-07 -4.2346428e-06 -1.1092182e-07 -0.0065526629 0 23430000 -0.0065526671 -0.0065526671 -1.4810869e-06 -1.6756924e-07 -4.1711491e-06 -1.0454232e-07 -0.0065526671 0 23430100 -0.0065526712 -0.0065526712 -1.4576182e-06 -1.6538345e-07 -4.1089183e-06 -9.8552764e-08 -0.0065526712 0 23430200 -0.0065526752 -0.0065526752 -1.434703e-06 -1.6325456e-07 -4.0479232e-06 -9.2931138e-08 -0.0065526752 0 23430300 -0.0065526791 -0.0065526791 -1.4123247e-06 -1.6118029e-07 -3.9881371e-06 -8.7656619e-08 -0.0065526791 0 23430400 -0.006552683 -0.006552683 -1.3904673e-06 -1.5915849e-07 -3.9295339e-06 -8.2709467e-08 -0.006552683 0 23430500 -0.0065526868 -0.0065526868 -1.3691154e-06 -1.5718709e-07 -3.8720881e-06 -7.8071012e-08 -0.0065526868 0 23430600 -0.0065526906 -0.0065526906 -1.3482541e-06 -1.5526414e-07 -3.8157746e-06 -7.37236e-08 -0.0065526906 0 23430700 -0.0065526943 -0.0065526943 -1.3278691e-06 -1.5338776e-07 -3.760569e-06 -6.9650498e-08 -0.0065526943 0 23430800 -0.0065526979 -0.0065526979 -1.3079464e-06 -1.5155618e-07 -3.7064473e-06 -6.5835905e-08 -0.0065526979 0 23430900 -0.0065527015 -0.0065527015 -1.2884728e-06 -1.4976768e-07 -3.6533859e-06 -6.2264845e-08 -0.0065527015 0 23431000 -0.0065527051 -0.0065527051 -1.2694353e-06 -1.4802064e-07 -3.601362e-06 -5.8923162e-08 -0.0065527051 0 23431100 -0.0065527086 -0.0065527086 -1.2508214e-06 -1.4631354e-07 -3.5503532e-06 -5.5797471e-08 -0.0065527086 0 23431200 -0.006552712 -0.006552712 -1.2326191e-06 -1.4464487e-07 -3.5003373e-06 -5.2875079e-08 -0.006552712 0 23431300 -0.0065527154 -0.0065527154 -1.2148167e-06 -1.4301324e-07 -3.4512929e-06 -5.014405e-08 -0.0065527154 0 23431400 -0.0065527187 -0.0065527187 -1.1974031e-06 -1.414173e-07 -3.4031989e-06 -4.7593035e-08 -0.0065527187 0 23431500 -0.006552722 -0.006552722 -1.1803673e-06 -1.3985577e-07 -3.3560348e-06 -4.5211312e-08 -0.006552722 0 23431600 -0.0065527253 -0.0065527253 -1.1636989e-06 -1.3832742e-07 -3.3097803e-06 -4.2988787e-08 -0.0065527253 0 23431700 -0.0065527285 -0.0065527285 -1.1473876e-06 -1.3683108e-07 -3.2644159e-06 -4.0915862e-08 -0.0065527285 0 23431800 -0.0065527316 -0.0065527316 -1.1314238e-06 -1.3536564e-07 -3.2199221e-06 -3.8983499e-08 -0.0065527316 0 23431900 -0.0065527347 -0.0065527347 -1.1157978e-06 -1.3393001e-07 -3.1762802e-06 -3.718315e-08 -0.0065527347 0 23432000 -0.0065527378 -0.0065527378 -1.1005005e-06 -1.3252319e-07 -3.1334717e-06 -3.5506747e-08 -0.0065527378 0 23432100 -0.0065527409 -0.0065527409 -1.0855231e-06 -1.3114421e-07 -3.0914785e-06 -3.3946671e-08 -0.0065527409 0 23432200 -0.0065527438 -0.0065527438 -1.0708569e-06 -1.2979211e-07 -3.050283e-06 -3.249568e-08 -0.0065527438 0 23432300 -0.0065527468 -0.0065527468 -1.0564936e-06 -1.2846603e-07 -3.0098679e-06 -3.1146982e-08 -0.0065527468 0 23432400 -0.0065527497 -0.0065527497 -1.0424252e-06 -1.2716509e-07 -2.9702164e-06 -2.9894164e-08 -0.0065527497 0 23432500 -0.0065527526 -0.0065527526 -1.0286439e-06 -1.2588848e-07 -2.9313119e-06 -2.8731147e-08 -0.0065527526 0 23432600 -0.0065527554 -0.0065527554 -1.015142e-06 -1.2463543e-07 -2.8931383e-06 -2.7652203e-08 -0.0065527554 0 23432700 -0.0065527582 -0.0065527582 -1.0019123e-06 -1.2340519e-07 -2.8556799e-06 -2.6651928e-08 -0.0065527582 0 23432800 -0.006552761 -0.006552761 -9.8894777e-07 -1.2219704e-07 -2.8189211e-06 -2.5725215e-08 -0.006552761 0 23432900 -0.0065527637 -0.0065527637 -9.7624146e-07 -1.2101028e-07 -2.7828468e-06 -2.4867257e-08 -0.0065527637 0 23433000 -0.0065527664 -0.0065527664 -9.6378675e-07 -1.1984429e-07 -2.7474424e-06 -2.4073532e-08 -0.0065527664 0 23433100 -0.0065527691 -0.0065527691 -9.5157718e-07 -1.1869841e-07 -2.7126934e-06 -2.3339729e-08 -0.0065527691 0 23433200 -0.0065527717 -0.0065527717 -9.3960651e-07 -1.1757204e-07 -2.6785856e-06 -2.266184e-08 -0.0065527717 0 23433300 -0.0065527743 -0.0065527743 -9.2786869e-07 -1.1646462e-07 -2.6451054e-06 -2.2036055e-08 -0.0065527743 0 23433400 -0.0065527769 -0.0065527769 -9.1635782e-07 -1.1537557e-07 -2.6122391e-06 -2.1458793e-08 -0.0065527769 0 23433500 -0.0065527795 -0.0065527795 -9.0506825e-07 -1.143044e-07 -2.5799737e-06 -2.0926669e-08 -0.0065527795 0 23433600 -0.006552782 -0.006552782 -8.939944e-07 -1.1325054e-07 -2.5482961e-06 -2.0436518e-08 -0.006552782 0 23433700 -0.0065527845 -0.0065527845 -8.8313094e-07 -1.1221355e-07 -2.5171939e-06 -1.9985332e-08 -0.0065527845 0 23433800 -0.0065527869 -0.0065527869 -8.7247267e-07 -1.1119295e-07 -2.4866547e-06 -1.9570321e-08 -0.0065527869 0 23433878 -0.0065527888 -0.0065527888 -8.642984e-07 -1.1040797e-07 -2.4632172e-06 -1.9269999e-08 -0.0065527888 0 Loop time of 43.5183 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655210029371 -0.00655278879969 -0.00655278882391 Force two-norm initial, final = 5.39458e-05 4.92109e-06 Force max component initial, final = 5.19831e-05 1.18746e-06 Final line search alpha, max atom move = 1 1.18746e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0753 | 1.0753 | 1.0753 | 0.0 | 2.47 Output | 0.0032573 | 0.0032573 | 0.0032573 | 0.0 | 0.01 Modify | 0.030863 | 0.030863 | 0.030863 | 0.0 | 0.07 Other | | 3.11 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23433878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23433878 -0.0065569757 -0.0065569757 -0.005927089 0.00040734063 0.0013207818 -0.019509389 -0.0065569757 0 23433900 -0.0065569957 -0.0065569957 -0.00025796318 0.00091985005 0.0010866354 -0.002780375 -0.0065569957 0 23434000 -0.0065570165 -0.0065570165 -4.8828948e-06 1.6517942e-06 -1.0697745e-05 -5.6027332e-06 -0.0065570165 0 23434100 -0.0065570362 -0.0065570362 -4.7507941e-06 1.1279003e-06 -1.1162261e-05 -4.2180218e-06 -0.0065570362 0 23434200 -0.0065570552 -0.0065570552 -4.6243133e-06 1.1184404e-06 -1.0964141e-05 -4.0272393e-06 -0.0065570552 0 23434300 -0.0065570736 -0.0065570736 -4.5024661e-06 1.1086906e-06 -1.076955e-05 -3.8465388e-06 -0.0065570736 0 23434400 -0.0065570915 -0.0065570915 -4.3850498e-06 1.0985454e-06 -1.0578814e-05 -3.6748804e-06 -0.0065570915 0 23434500 -0.0065571087 -0.0065571087 -4.2718719e-06 1.0880451e-06 -1.0391859e-05 -3.5118017e-06 -0.0065571087 0 23434600 -0.0065571254 -0.0065571254 -4.1627493e-06 1.0772273e-06 -1.0208611e-05 -3.3568644e-06 -0.0065571254 0 23434700 -0.0065571416 -0.0065571416 -4.0575077e-06 1.066127e-06 -1.0028997e-05 -3.2096531e-06 -0.0065571416 0 23434800 -0.0065571573 -0.0065571573 -3.9559815e-06 1.0547773e-06 -9.8529478e-06 -3.0697739e-06 -0.0065571573 0 23434900 -0.0065571725 -0.0065571725 -3.8580127e-06 1.0432088e-06 -9.6803937e-06 -2.9368533e-06 -0.0065571725 0 23435000 -0.0065571873 -0.0065571873 -3.7634512e-06 1.0314502e-06 -9.511267e-06 -2.8105369e-06 -0.0065571873 0 23435100 -0.0065572016 -0.0065572016 -3.6721539e-06 1.0195284e-06 -9.3455011e-06 -2.690489e-06 -0.0065572016 0 23435200 -0.0065572155 -0.0065572155 -3.5839844e-06 1.0074685e-06 -9.1830308e-06 -2.5763909e-06 -0.0065572155 0 23435300 -0.006557229 -0.006557229 -3.4988129e-06 9.9529393e-07 -9.0237921e-06 -2.4679404e-06 -0.006557229 0 23435400 -0.0065572421 -0.0065572421 -3.4165156e-06 9.8302642e-07 -8.8677222e-06 -2.3648509e-06 -0.0065572421 0 23435500 -0.0065572549 -0.0065572549 -3.3369745e-06 9.7068632e-07 -8.7147594e-06 -2.2668505e-06 -0.0065572549 0 23435600 -0.0065572672 -0.0065572672 -3.2600773e-06 9.5829254e-07 -8.5648432e-06 -2.1736811e-06 -0.0065572672 0 23435700 -0.0065572793 -0.0065572793 -3.1857166e-06 9.4586272e-07 -8.4179142e-06 -2.0850982e-06 -0.0065572793 0 23435800 -0.006557291 -0.006557291 -3.1137901e-06 9.3341319e-07 -8.273914e-06 -2.0008695e-06 -0.006557291 0 23435900 -0.0065574184 -0.0065574184 -3.0682819e-06 1.0846855e-06 -8.0896939e-06 -2.1998374e-06 -0.0065574184 0 23436000 -0.0065574296 -0.0065574296 -2.9991563e-06 9.1005193e-07 -8.0389033e-06 -1.8686175e-06 -0.0065574296 0 23436100 -0.0065575564 -0.0065575564 -1.4918386e-05 6.8345272e-06 -3.7757115e-06 -4.7813974e-05 -0.0065575564 0 23436200 -0.0065575672 -0.0065575672 -2.8921387e-06 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7.7892616e-07 -6.7231773e-06 -1.2498444e-06 -0.0065576532 0 23437200 -0.0065576617 -0.0065576617 -2.3510222e-06 7.6739908e-07 -6.6136737e-06 -1.206792e-06 -0.0065576617 0 23437300 -0.00655767 -0.00655767 -2.3053807e-06 7.5598608e-07 -6.5063466e-06 -1.1657817e-06 -0.00655767 0 23437400 -0.0065576781 -0.0065576781 -2.2610575e-06 7.4469135e-07 -6.4011524e-06 -1.1267113e-06 -0.0065576781 0 23437500 -0.006557686 -0.006557686 -2.2180046e-06 7.3351869e-07 -6.2980484e-06 -1.089484e-06 -0.006557686 0 23437600 -0.0065576938 -0.0065576938 -2.1761763e-06 7.2247146e-07 -6.1969923e-06 -1.0540079e-06 -0.0065576938 0 23437700 -0.0065577014 -0.0065577014 -2.1355287e-06 7.1155263e-07 -6.097943e-06 -1.0201956e-06 -0.0065577014 0 23437800 -0.0065577089 -0.0065577089 -2.0960197e-06 7.0076482e-07 -6.0008598e-06 -9.8796413e-07 -0.0065577089 0 23437900 -0.0065577162 -0.0065577162 -2.0576091e-06 6.9011031e-07 -5.905703e-06 -9.572347e-07 -0.0065577162 0 23438000 -0.0065577233 -0.0065577233 -2.0202583e-06 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-1.4933328e-06 5.141812e-07 -4.4158138e-06 -5.7836575e-07 -0.0065578319 0 23439900 -0.0065578371 -0.0065578371 -1.4705205e-06 5.0630791e-07 -4.3518673e-06 -5.6600218e-07 -0.0065578371 0 23440000 -0.0065578421 -0.0065578421 -1.4482506e-06 4.9856732e-07 -4.2891635e-06 -5.5415552e-07 -0.0065578421 0 23440100 -0.0065578471 -0.0065578471 -1.4265063e-06 4.9095812e-07 -4.2276766e-06 -5.428004e-07 -0.0065578471 0 23440200 -0.006557852 -0.006557852 -1.4052716e-06 4.8347891e-07 -4.1673809e-06 -5.319127e-07 -0.006557852 0 23440300 -0.0065578568 -0.0065578568 -1.3845309e-06 4.7612828e-07 -4.1082515e-06 -5.2146948e-07 -0.0065578568 0 23440400 -0.0065578615 -0.0065578615 -1.3642693e-06 4.6890473e-07 -4.0502638e-06 -5.11449e-07 -0.0065578615 0 23440500 -0.0065578662 -0.0065578662 -1.3444725e-06 4.6180678e-07 -3.9933938e-06 -5.0183056e-07 -0.0065578662 0 23440600 -0.0065578708 -0.0065578708 -1.3251265e-06 4.5483287e-07 -3.937618e-06 -4.9259453e-07 -0.0065578708 0 23440700 -0.0065578754 -0.0065578754 -1.306218e-06 4.4798142e-07 -3.8829133e-06 -4.8372224e-07 -0.0065578754 0 23440800 -0.0065578799 -0.0065578799 -1.2877341e-06 4.4125086e-07 -3.8292572e-06 -4.7519597e-07 -0.0065578799 0 23440900 -0.0065578843 -0.0065578843 -1.2696623e-06 4.3463951e-07 -3.7766276e-06 -4.6699887e-07 -0.0065578843 0 23441000 -0.0065578886 -0.0065578886 -1.2519907e-06 4.2814579e-07 -3.7250028e-06 -4.5911496e-07 -0.0065578886 0 23441100 -0.006557893 -0.006557893 -1.2347075e-06 4.21768e-07 -3.6743616e-06 -4.5152903e-07 -0.006557893 0 23441200 -0.0065578972 -0.0065578972 -1.2178018e-06 4.1550449e-07 -3.6246832e-06 -4.4422665e-07 -0.0065578972 0 23441300 -0.0065579014 -0.0065579014 -1.2012626e-06 4.0935357e-07 -3.5759474e-06 -4.371941e-07 -0.0065579014 0 23441400 -0.0065579055 -0.0065579055 -1.1850796e-06 4.0331356e-07 -3.5281341e-06 -4.3041835e-07 -0.0065579055 0 23441500 -0.0065579096 -0.0065579096 -1.1692427e-06 3.9738278e-07 -3.4812239e-06 -4.2388703e-07 -0.0065579096 0 23441600 -0.0065579137 -0.0065579137 -1.1537422e-06 3.9155952e-07 -3.4351978e-06 -4.1758838e-07 -0.0065579137 0 23441700 -0.0065579176 -0.0065579176 -1.1385687e-06 3.858421e-07 -3.3900369e-06 -4.1151122e-07 -0.0065579176 0 23441800 -0.0065579216 -0.0065579216 -1.1237131e-06 3.8022883e-07 -3.3457231e-06 -4.0564494e-07 -0.0065579216 0 23441900 -0.0065579254 -0.0065579254 -1.1091666e-06 3.7471802e-07 -3.3022384e-06 -3.9997946e-07 -0.0065579254 0 23442000 -0.0065579293 -0.0065579293 -1.0949209e-06 3.6930799e-07 -3.2595653e-06 -3.9450522e-07 -0.0065579293 0 23442100 -0.0065579331 -0.0065579331 -1.0809676e-06 3.6399706e-07 -3.2176867e-06 -3.8921309e-07 -0.0065579331 0 23442200 -0.0065579368 -0.0065579368 -1.0672989e-06 3.5878358e-07 -3.1765857e-06 -3.8409445e-07 -0.0065579368 0 23442300 -0.0065579405 -0.0065579405 -1.0539071e-06 3.5366588e-07 -3.136246e-06 -3.7914108e-07 -0.0065579405 0 23442400 -0.0065579442 -0.0065579442 -1.0407847e-06 3.4864234e-07 -3.0966514e-06 -3.7434517e-07 -0.0065579442 0 23442500 -0.0065579478 -0.0065579478 -1.0279247e-06 3.4371131e-07 -3.0577861e-06 -3.6969932e-07 -0.0065579478 0 23442600 -0.0065579514 -0.0065579514 -1.0153201e-06 3.3887117e-07 -3.0196349e-06 -3.6519649e-07 -0.0065579514 0 23442700 -0.0065579549 -0.0065579549 -1.0029641e-06 3.3412034e-07 -2.9821827e-06 -3.6082997e-07 -0.0065579549 0 23442800 -0.0065579584 -0.0065579584 -9.9085027e-07 3.294572e-07 -2.9454146e-06 -3.5659342e-07 -0.0065579584 0 23442900 -0.0065579618 -0.0065579618 -9.789723e-07 3.248802e-07 -2.9093163e-06 -3.5248081e-07 -0.0065579618 0 23443000 -0.0065579653 -0.0065579653 -9.6732407e-07 3.2038778e-07 -2.8738736e-06 -3.4848638e-07 -0.0065579653 0 23443100 -0.0065579686 -0.0065579686 -9.558997e-07 3.1597839e-07 -2.8390728e-06 -3.4460472e-07 -0.0065579686 0 23443200 -0.006557972 -0.006557972 -9.4469344e-07 3.1165053e-07 -2.8049003e-06 -3.4083061e-07 -0.006557972 0 23443300 -0.0065579753 -0.0065579753 -9.3369977e-07 3.0740267e-07 -2.7713428e-06 -3.3715914e-07 -0.0065579753 0 23443400 -0.0065579786 -0.0065579786 -9.229133e-07 3.0323336e-07 -2.7383876e-06 -3.3358565e-07 -0.0065579786 0 23443500 -0.0065579818 -0.0065579818 -9.1232883e-07 2.991411e-07 -2.7060219e-06 -3.301057e-07 -0.0065579818 0 23443600 -0.006557985 -0.006557985 -9.0194129e-07 2.9512448e-07 -2.6742333e-06 -3.2671505e-07 -0.006557985 0 23443700 -0.0065579882 -0.0065579882 -8.9174581e-07 2.9118205e-07 -2.6430098e-06 -3.2340971e-07 -0.0065579882 0 23443800 -0.0065579913 -0.0065579913 -8.8173763e-07 2.8731241e-07 -2.6123394e-06 -3.2018585e-07 -0.0065579913 0 23443878 -0.0065579937 -0.0065579937 -8.740583e-07 2.8434374e-07 -2.5887932e-06 -3.177255e-07 -0.0065579937 0 Loop time of 43.5756 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655697566158 -0.00655799368151 -0.00655799371244 Force two-norm initial, final = 5.36691e-05 5.5617e-06 Force max component initial, final = 5.15719e-05 1.33224e-06 Final line search alpha, max atom move = 1 1.33224e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.427 | 39.427 | 39.427 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9775 | 0.9775 | 0.9775 | 0.0 | 2.24 Output | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.05 Modify | 0.030808 | 0.030808 | 0.030808 | 0.0 | 0.07 Other | | 3.117 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23443878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23443878 -0.0065620585 -0.0065620585 -0.0056530846 -0.00041973672 0.001881064 -0.018420581 -0.0065620585 0 23443900 -0.0065620768 -0.0065620768 -0.00024398892 0.00067331118 0.0012189653 -0.0026242432 -0.0065620768 0 23444000 -0.0065620975 -0.0065620975 -4.2286098e-06 2.5584219e-06 -9.2009055e-06 -6.0433459e-06 -0.0065620975 0 23444100 -0.0065621171 -0.0065621171 -4.1155696e-06 2.5555261e-06 -1.0174336e-05 -4.727899e-06 -0.0065621171 0 23444200 -0.0065621361 -0.0065621361 -4.0067181e-06 2.5232702e-06 -9.9985602e-06 -4.5448642e-06 -0.0065621361 0 23444300 -0.0065621545 -0.0065621545 -3.9019255e-06 2.4897483e-06 -9.8245233e-06 -4.3710015e-06 -0.0065621545 0 23444400 -0.0065621723 -0.0065621723 -3.8010137e-06 2.4562753e-06 -9.6539267e-06 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23452500 -0.0065628259 -0.0065628259 -9.3827044e-07 7.4842277e-07 -2.8604568e-06 -7.0277733e-07 -0.0065628259 0 23452600 -0.0065628299 -0.0065628299 -9.2774047e-07 7.3871172e-07 -2.8262046e-06 -6.9572853e-07 -0.0065628299 0 23452700 -0.0065628339 -0.0065628339 -9.174126e-07 7.291778e-07 -2.792572e-06 -6.8884364e-07 -0.0065628339 0 23452800 -0.0065628379 -0.0065628379 -9.0728151e-07 7.1981761e-07 -2.7595459e-06 -6.8211623e-07 -0.0065628379 0 23452900 -0.0065628418 -0.0065628418 -8.9734203e-07 7.106278e-07 -2.7271137e-06 -6.7554017e-07 -0.0065628418 0 23453000 -0.0065628456 -0.0065628456 -8.8758914e-07 7.016051e-07 -2.6952629e-06 -6.6910961e-07 -0.0065628456 0 23453100 -0.0065628495 -0.0065628495 -8.7801803e-07 6.9274626e-07 -2.6639814e-06 -6.6281897e-07 -0.0065628495 0 23453200 -0.0065628532 -0.0065628532 -8.6862398e-07 6.840481e-07 -2.6332571e-06 -6.5666291e-07 -0.0065628532 0 23453300 -0.006562857 -0.006562857 -8.5940249e-07 6.7550747e-07 -2.6030785e-06 -6.5063638e-07 -0.006562857 0 23453400 -0.0065628607 -0.0065628607 -8.5034914e-07 6.6712131e-07 -2.5734342e-06 -6.447345e-07 -0.0065628607 0 23453500 -0.0065628644 -0.0065628644 -8.414597e-07 6.588866e-07 -2.544313e-06 -6.3895267e-07 -0.0065628644 0 23453600 -0.0065628681 -0.0065628681 -8.3273003e-07 6.5080036e-07 -2.515704e-06 -6.3328643e-07 -0.0065628681 0 23453700 -0.0065628717 -0.0065628717 -8.2415616e-07 6.4285966e-07 -2.4875965e-06 -6.2773161e-07 -0.0065628717 0 23453800 -0.0065628753 -0.0065628753 -8.1573421e-07 6.3506166e-07 -2.4599801e-06 -6.2228415e-07 -0.0065628753 0 23453878 -0.006562878 -0.006562878 -8.0926814e-07 6.2907643e-07 -2.4387737e-06 -6.1810718e-07 -0.006562878 0 Loop time of 43.312 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656205845888 -0.00656287798703 -0.00656287802243 Force two-norm initial, final = 5.09927e-05 5.94974e-06 Force max component initial, final = 4.86675e-05 1.39966e-06 Final line search alpha, max atom move = 1 1.39966e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.97 | 38.97 | 38.97 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9712 | 0.9712 | 0.9712 | 0.0 | 2.24 Output | 0.023588 | 0.023588 | 0.023588 | 0.0 | 0.05 Modify | 0.067569 | 0.067569 | 0.067569 | 0.0 | 0.16 Other | | 3.28 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23453878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23453878 -0.006566654 -0.006566654 -0.0051752686 -0.0014785012 0.0026457094 -0.016693014 -0.006566654 0 23453900 -0.0065666697 -0.0065666697 -0.00022133442 0.00032922957 0.0013817195 -0.0023749523 -0.0065666697 0 23454000 -0.006566688 -0.006566688 -3.2812525e-06 2.4523495e-06 -6.5158089e-06 -5.7802979e-06 -0.006566688 0 23454100 -0.0065667055 -0.0065667055 -3.1958539e-06 3.1990732e-06 -8.1801109e-06 -4.6065239e-06 -0.0065667055 0 23454200 -0.0065667224 -0.0065667224 -3.1127913e-06 3.1560775e-06 -8.0416269e-06 -4.4528246e-06 -0.0065667224 0 23454300 -0.0065667388 -0.0065667388 -3.0328929e-06 3.1101771e-06 -7.9023715e-06 -4.3064843e-06 -0.0065667388 0 23454400 -0.0065667548 -0.0065667548 -2.956019e-06 3.064661e-06 -7.7659404e-06 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-6.6562088e-06 -3.1592279e-06 -0.0065668808 0 23455400 -0.0065668931 -0.0065668931 -2.3269022e-06 2.6347489e-06 -6.5450597e-06 -3.0703958e-06 -0.0065668931 0 23455500 -0.0065669051 -0.0065669051 -2.2756733e-06 2.5945335e-06 -6.4361592e-06 -2.9853942e-06 -0.0065669051 0 23455600 -0.0065669168 -0.0065669168 -2.2262158e-06 2.5548521e-06 -6.3294608e-06 -2.9040388e-06 -0.0065669168 0 23455700 -0.0065669282 -0.0065669282 -2.1784549e-06 2.5157086e-06 -6.224919e-06 -2.8261544e-06 -0.0065669282 0 23455800 -0.0065669394 -0.0065669394 -2.1323193e-06 2.4771059e-06 -6.122489e-06 -2.7515749e-06 -0.0065669394 0 23455900 -0.0065669504 -0.0065669504 -2.087741e-06 2.4390463e-06 -6.0221273e-06 -2.6801419e-06 -0.0065669504 0 23456000 -0.006566961 -0.006566961 -2.044655e-06 2.4015313e-06 -5.9237909e-06 -2.6117055e-06 -0.006566961 0 23456100 -0.0065669715 -0.0065669715 -2.0029997e-06 2.3645616e-06 -5.8274378e-06 -2.5461229e-06 -0.0065669715 0 23456200 -0.0065669817 -0.0065669817 -1.962716e-06 2.3281375e-06 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-0.0065675358 -7.38064e-07 8.4326186e-07 -2.1636969e-06 -8.9375695e-07 -0.0065675358 0 23463500 -0.0065675397 -0.0065675397 -7.3121798e-07 8.3333175e-07 -2.1403956e-06 -8.8659004e-07 -0.0065675397 0 23463600 -0.0065675436 -0.0065675436 -7.2448885e-07 8.2357921e-07 -2.1174994e-06 -8.7954638e-07 -0.0065675436 0 23463700 -0.0065675474 -0.0065675474 -7.1787367e-07 8.1400069e-07 -2.0949997e-06 -8.7262203e-07 -0.0065675474 0 23463800 -0.0065675512 -0.0065675512 -7.1136961e-07 8.0459269e-07 -2.0728882e-06 -8.6581334e-07 -0.0065675512 0 23463878 -0.0065675542 -0.0065675542 -7.0637181e-07 7.9737062e-07 -2.0559055e-06 -8.6058055e-07 -0.0065675542 0 Loop time of 43.5689 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656665399623 -0.00656755413188 -0.00656755416959 Force two-norm initial, final = 4.67957e-05 6.14041e-06 Force max component initial, final = 4.4082e-05 1.4128e-06 Final line search alpha, max atom move = 1 1.4128e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.604 | 39.604 | 39.604 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93901 | 0.93901 | 0.93901 | 0.0 | 2.16 Output | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.10 Modify | 0.071685 | 0.071685 | 0.071685 | 0.0 | 0.16 Other | | 2.91 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23463878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23463878 -0.0065706107 -0.0065706107 -0.0041263494 -0.0026576071 0.00349811 -0.013219551 -0.0065706107 0 23463900 -0.0065706218 -0.0065706218 -0.00017499416 -0.00013827797 0.0014909484 -0.0018776529 -0.0065706218 0 23464000 -0.0065706358 -0.0065706358 -2.2007418e-06 1.0461584e-06 -2.9849062e-06 -4.6634777e-06 -0.0065706358 0 23464100 -0.0065706492 -0.0065706492 -2.1472078e-06 2.7423598e-06 -5.4205773e-06 -3.7634058e-06 -0.0065706492 0 23464200 -0.0065706622 -0.0065706622 -2.0941015e-06 2.7055379e-06 -5.33136e-06 -3.6564825e-06 -0.0065706622 0 23464300 -0.0065706749 -0.0065706749 -2.0430686e-06 2.663562e-06 -5.2382938e-06 -3.5544741e-06 -0.0065706749 0 23464400 -0.0065706872 -0.0065706872 -1.9940176e-06 2.6220939e-06 -5.1472247e-06 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-0.0065712497 -0.0065712497 -5.8499252e-07 7.208548e-07 -1.4902439e-06 -9.8558842e-07 -0.0065712497 0 23473500 -0.0065712534 -0.0065712534 -5.8043397e-07 7.1273954e-07 -1.4753625e-06 -9.7867893e-07 -0.0065712534 0 23473600 -0.006571257 -0.006571257 -5.7594576e-07 7.047698e-07 -1.4607358e-06 -9.718713e-07 -0.006571257 0 23473700 -0.0065712606 -0.0065712606 -5.7152618e-07 6.9694257e-07 -1.4463583e-06 -9.651628e-07 -0.0065712606 0 23473800 -0.0065712642 -0.0065712642 -5.6717355e-07 6.8925491e-07 -1.4322248e-06 -9.5855073e-07 -0.0065712642 0 23473878 -0.006571267 -0.006571267 -5.6382395e-07 6.8335356e-07 -1.4213668e-06 -9.5345861e-07 -0.006571267 0 Loop time of 43.5309 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657061069675 -0.00657126697251 -0.00657126700811 Force two-norm initial, final = 3.862e-05 5.96668e-06 Force max component initial, final = 3.48944e-05 1.32631e-06 Final line search alpha, max atom move = 1 1.32631e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.241 | 39.241 | 39.241 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88122 | 0.88122 | 0.88122 | 0.0 | 2.02 Output | 0.044058 | 0.044058 | 0.044058 | 0.0 | 0.10 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.25 Other | | 3.256 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23473878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23473878 -0.0065733029 -0.0065733029 -0.002712482 -0.0038104154 0.004399822 -0.0087268526 -0.0065733029 0 23473900 -0.0065733098 -0.0065733098 -0.00011432606 -0.00066073266 0.0015580595 -0.001240305 -0.0065733098 0 23474000 -0.0065733185 -0.0065733185 -1.2231968e-06 -1.3209856e-06 7.0033119e-07 -3.0489359e-06 -0.0065733185 0 23474100 -0.0065733269 -0.0065733269 -1.1991999e-06 1.4093753e-06 -2.5243859e-06 -2.4825889e-06 -0.0065733269 0 23474200 -0.0065733351 -0.0065733351 -1.1739818e-06 1.3941138e-06 -2.4885605e-06 -2.4274988e-06 -0.0065733351 0 23474300 -0.0065733431 -0.0065733431 -1.1497473e-06 1.3709945e-06 -2.4454452e-06 -2.3747912e-06 -0.0065733431 0 23474400 -0.0065733509 -0.0065733509 -1.1264551e-06 1.3482129e-06 -2.4033182e-06 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23481600 -0.0065737038 -0.0065737038 -4.8372429e-07 4.5165275e-07 -9.0410538e-07 -9.9872022e-07 -0.0065737038 0 23481700 -0.0065737073 -0.0065737073 -4.8031724e-07 4.4605908e-07 -8.9500333e-07 -9.9200748e-07 -0.0065737073 0 23481800 -0.0065737106 -0.0065737106 -4.7696307e-07 4.4057282e-07 -8.8606485e-07 -9.8539718e-07 -0.0065737106 0 23481900 -0.006573714 -0.006573714 -4.7366034e-07 4.3519163e-07 -8.7728627e-07 -9.7888637e-07 -0.006573714 0 23482000 -0.0065737173 -0.0065737173 -4.7040765e-07 4.2991326e-07 -8.6866398e-07 -9.7247223e-07 -0.0065737173 0 23482100 -0.0065737207 -0.0065737207 -4.6720369e-07 4.247355e-07 -8.6019451e-07 -9.6615204e-07 -0.0065737207 0 23482200 -0.0065737239 -0.0065737239 -4.6404716e-07 4.1965616e-07 -8.5187444e-07 -9.5992321e-07 -0.0065737239 0 23482300 -0.0065737272 -0.0065737272 -4.6093683e-07 4.1467315e-07 -8.4370042e-07 -9.5378322e-07 -0.0065737272 0 23482400 -0.0065737305 -0.0065737305 -4.5787151e-07 4.0978437e-07 -8.3566923e-07 -9.4772968e-07 -0.0065737305 0 23482500 -0.0065737337 -0.0065737337 -4.5485005e-07 4.0498779e-07 -8.2777767e-07 -9.4176027e-07 -0.0065737337 0 23482600 -0.0065737369 -0.0065737369 -4.5187133e-07 4.0028144e-07 -8.2002269e-07 -9.3587275e-07 -0.0065737369 0 23482700 -0.0065737401 -0.0065737401 -4.489343e-07 3.9566335e-07 -8.1240123e-07 -9.30065e-07 -0.0065737401 0 23482800 -0.0065737433 -0.0065737433 -4.4603791e-07 3.9113162e-07 -8.0491037e-07 -9.2433496e-07 -0.0065737433 0 23482900 -0.0065737464 -0.0065737464 -4.4318117e-07 3.8668438e-07 -7.9754726e-07 -9.1868064e-07 -0.0065737464 0 23483000 -0.0065737496 -0.0065737496 -4.4036312e-07 3.8231982e-07 -7.9030906e-07 -9.1310013e-07 -0.0065737496 0 23483100 -0.0065737527 -0.0065737527 -4.3758285e-07 3.7803614e-07 -7.8319306e-07 -9.0759162e-07 -0.0065737527 0 23483200 -0.0065737558 -0.0065737558 -4.3483943e-07 3.738316e-07 -7.7619659e-07 -9.0215331e-07 -0.0065737558 0 23483300 -0.0065737589 -0.0065737589 -4.3213201e-07 3.697045e-07 -7.6931704e-07 -8.9678348e-07 -0.0065737589 0 23483400 -0.0065737619 -0.0065737619 -4.2945975e-07 3.6565317e-07 -7.6255188e-07 -8.9148053e-07 -0.0065737619 0 23483500 -0.006573765 -0.006573765 -4.2682185e-07 3.6167596e-07 -7.5589864e-07 -8.8624285e-07 -0.006573765 0 23483600 -0.006573768 -0.006573768 -4.2421751e-07 3.5777129e-07 -7.4935489e-07 -8.8106893e-07 -0.006573768 0 23483700 -0.006573771 -0.006573771 -4.2164599e-07 3.5393758e-07 -7.4291828e-07 -8.7595727e-07 -0.006573771 0 23483800 -0.006573774 -0.006573774 -4.1910653e-07 3.5017332e-07 -7.3658648e-07 -8.7090644e-07 -0.006573774 0 23483878 -0.0065737763 -0.0065737763 -4.1714758e-07 3.4728444e-07 -7.3171901e-07 -8.6700818e-07 -0.0065737763 0 Loop time of 43.5606 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657330291197 -0.00657377627745 -0.00657377630713 Force two-norm initial, final = 2.92043e-05 5.44758e-06 Force max component initial, final = 2.30279e-05 1.14329e-06 Final line search alpha, max atom move = 1 1.14329e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.877 | 38.877 | 38.877 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88622 | 0.88622 | 0.88622 | 0.0 | 2.03 Output | 0.023812 | 0.023812 | 0.023812 | 0.0 | 0.05 Modify | 0.030813 | 0.030813 | 0.030813 | 0.0 | 0.07 Other | | 3.742 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23483878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23483878 -0.0065747286 -0.0065747286 -0.0012689917 -0.0049798004 0.0049867744 -0.0038139491 -0.0065747286 0 23483900 -0.0065747329 -0.0065747329 -5.3520294e-05 -0.0011774313 0.0015462293 -0.00052935891 -0.0065747329 0 23484000 -0.0065747375 -0.0065747375 -5.7202466e-07 -3.5865613e-06 3.3825254e-06 -1.5120382e-06 -0.0065747375 0 23484100 -0.0065747417 -0.0065747417 -5.6706618e-07 7.9657286e-08 -4.9915975e-07 -1.2816961e-06 -0.0065747417 0 23484200 -0.0065747459 -0.0065747459 -5.5996794e-07 8.7799597e-08 -5.0235565e-07 -1.2653478e-06 -0.0065747459 0 23484300 -0.00657475 -0.00657475 -5.5310099e-07 8.549154e-08 -4.9520379e-07 -1.2495907e-06 -0.00657475 0 23484400 -0.0065747541 -0.0065747541 -5.4646077e-07 8.3187302e-08 -4.8820293e-07 -1.2343667e-06 -0.0065747541 0 23484500 -0.0065747581 -0.0065747581 -5.4003659e-07 8.0916907e-08 -4.8137644e-07 -1.2196502e-06 -0.0065747581 0 23484600 -0.0065747621 -0.0065747621 -5.3381832e-07 7.8681059e-08 -4.7471883e-07 -1.2054172e-06 -0.0065747621 0 23484700 -0.0065747661 -0.0065747661 -5.2779638e-07 7.6480269e-08 -4.6822477e-07 -1.1916446e-06 -0.0065747661 0 23484800 -0.00657477 -0.00657477 -5.2196165e-07 7.4314987e-08 -4.6188911e-07 -1.1783108e-06 -0.00657477 0 23484900 -0.0065747738 -0.0065747738 -5.1630554e-07 7.2185534e-08 -4.5570689e-07 -1.1653953e-06 -0.0065747738 0 23485000 -0.0065747776 -0.0065747776 -5.1081987e-07 7.009217e-08 -4.4967334e-07 -1.1528784e-06 -0.0065747776 0 23485100 -0.0065747814 -0.0065747814 -5.054969e-07 6.8035091e-08 -4.4378387e-07 -1.1407419e-06 -0.0065747814 0 23485200 -0.0065747852 -0.0065747852 -5.0032929e-07 6.6014388e-08 -4.3803408e-07 -1.1289682e-06 -0.0065747852 0 23485300 -0.0065747889 -0.0065747889 -4.9531006e-07 6.4030153e-08 -4.3241968e-07 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-3.1991212e-07 -8.9756282e-07 -0.0065748777 0 23488100 -0.0065748807 -0.0065748807 -3.9539376e-07 2.227863e-08 -3.1684468e-07 -8.9161525e-07 -0.0065748807 0 23488200 -0.0065748836 -0.0065748836 -3.9279571e-07 2.1221761e-08 -3.1383652e-07 -8.8577238e-07 -0.0065748836 0 23488300 -0.0065748866 -0.0065748866 -3.9024222e-07 2.0190073e-08 -3.108861e-07 -8.8003062e-07 -0.0065748866 0 23488400 -0.0065748895 -0.0065748895 -3.8773179e-07 1.9183082e-08 -3.0799193e-07 -8.7438652e-07 -0.0065748895 0 23488500 -0.0065748924 -0.0065748924 -3.85263e-07 1.8200306e-08 -3.0515256e-07 -8.6883675e-07 -0.0065748924 0 23488600 -0.0065748952 -0.0065748952 -3.828345e-07 1.7241264e-08 -3.0236657e-07 -8.6337819e-07 -0.0065748952 0 23488700 -0.0065748981 -0.0065748981 -3.8044499e-07 1.6305469e-08 -2.9963262e-07 -8.5800783e-07 -0.0065748981 0 23488800 -0.0065749009 -0.0065749009 -3.7809324e-07 1.5392466e-08 -2.9694938e-07 -8.5272281e-07 -0.0065749009 0 23488900 -0.0065749037 -0.0065749037 -3.7577806e-07 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7.4158893e-09 -2.7264209e-07 -8.0401869e-07 -0.0065749284 0 23489900 -0.006574931 -0.006574931 -3.5441042e-07 6.7240354e-09 -2.7043988e-07 -7.9951542e-07 -0.006574931 0 23490000 -0.0065749337 -0.0065749337 -3.5243231e-07 6.0497607e-09 -2.6827526e-07 -7.9507143e-07 -0.0065749337 0 23490100 -0.0065749363 -0.0065749363 -3.5047991e-07 5.3926851e-09 -2.6614733e-07 -7.9068509e-07 -0.0065749363 0 23490200 -0.0065749389 -0.0065749389 -3.4855254e-07 4.7524198e-09 -2.6405522e-07 -7.8635483e-07 -0.0065749389 0 23490300 -0.0065749415 -0.0065749415 -3.4664956e-07 4.1285713e-09 -2.6199807e-07 -7.8207919e-07 -0.0065749415 0 23490400 -0.0065749441 -0.0065749441 -3.4477032e-07 3.520796e-09 -2.5997506e-07 -7.7785669e-07 -0.0065749441 0 23490500 -0.0065749467 -0.0065749467 -3.4291421e-07 2.9287208e-09 -2.5798537e-07 -7.7368599e-07 -0.0065749467 0 23490600 -0.0065749493 -0.0065749493 -3.4108068e-07 2.3519564e-09 -2.5602825e-07 -7.6956575e-07 -0.0065749493 0 23490700 -0.0065749518 -0.0065749518 -3.3926915e-07 1.7901874e-09 -2.5410293e-07 -7.6549471e-07 -0.0065749518 0 23490800 -0.0065749544 -0.0065749544 -3.3747907e-07 1.2430672e-09 -2.5220865e-07 -7.6147163e-07 -0.0065749544 0 23490900 -0.0065749569 -0.0065749569 -3.3570994e-07 7.1024794e-10 -2.5034472e-07 -7.5749535e-07 -0.0065749569 0 23491000 -0.0065749594 -0.0065749594 -3.3396126e-07 1.9139739e-10 -2.4851044e-07 -7.5356473e-07 -0.0065749594 0 23491100 -0.0065749619 -0.0065749619 -3.3223254e-07 -3.1379969e-10 -2.4670512e-07 -7.496787e-07 -0.0065749619 0 23491200 -0.0065749644 -0.0065749644 -3.3052332e-07 -8.056727e-10 -2.4492809e-07 -7.4583618e-07 -0.0065749644 0 23491300 -0.0065749669 -0.0065749669 -3.2883315e-07 -1.2845247e-09 -2.4317873e-07 -7.4203621e-07 -0.0065749669 0 23491400 -0.0065749693 -0.0065749693 -3.2716161e-07 -1.7506622e-09 -2.4145641e-07 -7.3827777e-07 -0.0065749693 0 23491500 -0.0065749718 -0.0065749718 -3.2550829e-07 -2.2043904e-09 -2.397605e-07 -7.3455997e-07 -0.0065749718 0 23491600 -0.0065749742 -0.0065749742 -3.2387276e-07 -2.6459926e-09 -2.3809044e-07 -7.3088185e-07 -0.0065749742 0 23491700 -0.0065749766 -0.0065749766 -3.2225466e-07 -3.0757545e-09 -2.3644564e-07 -7.2724259e-07 -0.0065749766 0 23491800 -0.006574979 -0.006574979 -3.2065362e-07 -3.493972e-09 -2.3482554e-07 -7.2364134e-07 -0.006574979 0 23491900 -0.0065749814 -0.0065749814 -3.1906926e-07 -3.9009019e-09 -2.3322959e-07 -7.2007729e-07 -0.0065749814 0 23492000 -0.0065749838 -0.0065749838 -3.1750123e-07 -4.296821e-09 -2.3165725e-07 -7.1654963e-07 -0.0065749838 0 23492100 -0.0065749862 -0.0065749862 -3.1594922e-07 -4.6819885e-09 -2.3010802e-07 -7.1305764e-07 -0.0065749862 0 23492200 -0.0065749886 -0.0065749886 -3.1441287e-07 -5.056653e-09 -2.2858137e-07 -7.0960057e-07 -0.0065749886 0 23492300 -0.0065749909 -0.0065749909 -3.1289189e-07 -5.4210925e-09 -2.2707685e-07 -7.0617774e-07 -0.0065749909 0 23492400 -0.0065749933 -0.0065749933 -3.1138597e-07 -5.7755214e-09 -2.2559395e-07 -7.0278843e-07 -0.0065749933 0 23492500 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-0.0065750139 0 23493400 -0.0065750161 -0.0065750161 -2.9709448e-07 -8.8203348e-09 -2.1185798e-07 -6.7060513e-07 -0.0065750161 0 23493500 -0.0065750183 -0.0065750183 -2.9573664e-07 -9.0795316e-09 -2.1058479e-07 -6.6754559e-07 -0.0065750183 0 23493600 -0.0065750206 -0.0065750206 -2.9439086e-07 -9.3312772e-09 -2.0932838e-07 -6.6451292e-07 -0.0065750206 0 23493700 -0.0065750228 -0.0065750228 -2.9305693e-07 -9.5757556e-09 -2.0808838e-07 -6.6150665e-07 -0.0065750228 0 23493800 -0.006575025 -0.006575025 -2.9173467e-07 -9.8131507e-09 -2.0686449e-07 -6.5852637e-07 -0.006575025 0 23493878 -0.0065750267 -0.0065750267 -2.9071128e-07 -9.9935114e-09 -2.0592082e-07 -6.5621951e-07 -0.0065750267 0 Loop time of 43.5009 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657472863151 -0.00657502664285 -0.0065750266647 Force two-norm initial, final = 2.21401e-05 4.67465e-06 Force max component initial, final = 1.3156e-05 9.10794e-07 Final line search alpha, max atom move = 1 9.10794e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.088 | 39.088 | 39.088 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.11 | 1.11 | 1.11 | 0.0 | 2.55 Output | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 0.01 Modify | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.12 Other | | 3.248 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23493878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23493878 -0.0065747943 -0.0065747943 0.00030786717 -0.0055635323 0.0055620816 0.00092505219 -0.0065747943 0 23493900 -0.0065747982 -0.0065747982 1.1976101e-05 -0.0015708693 0.0014814364 0.00012536124 -0.0065747982 0 23494000 -0.0065748006 -0.0065748006 -2.7362654e-07 -4.5305072e-06 4.3030343e-06 -5.9340679e-07 -0.0065748006 0 23494100 -0.0065748027 -0.0065748027 -2.7455333e-07 -2.2979017e-07 2.2939035e-08 -6.1680884e-07 -0.0065748027 0 23494200 -0.0065748047 -0.0065748047 -2.7340253e-07 -2.1801419e-07 1.1775255e-08 -6.1396864e-07 -0.0065748047 0 23494300 -0.0065748068 -0.0065748068 -2.7225678e-07 -2.182352e-07 1.2702291e-08 -6.1123742e-07 -0.0065748068 0 23494400 -0.0065748088 -0.0065748088 -2.7112164e-07 -2.1845772e-07 1.3628425e-08 -6.0853562e-07 -0.0065748088 0 23494500 -0.0065748108 -0.0065748108 -2.6999683e-07 -2.1864903e-07 1.4520615e-08 -6.0586209e-07 -0.0065748108 0 23494600 -0.0065748129 -0.0065748129 -2.6888206e-07 -2.1881008e-07 1.53799e-08 -6.0321598e-07 -0.0065748129 0 23494700 -0.0065748149 -0.0065748149 -2.6777703e-07 -2.1894192e-07 1.6207356e-08 -6.0059653e-07 -0.0065748149 0 23494800 -0.0065748169 -0.0065748169 -2.6668152e-07 -2.1904558e-07 1.700402e-08 -5.9800299e-07 -0.0065748169 0 23494900 -0.0065748189 -0.0065748189 -2.6559525e-07 -2.1912201e-07 1.7770907e-08 -5.9543464e-07 -0.0065748189 0 23495000 -0.0065748209 -0.0065748209 -2.64518e-07 -2.1917217e-07 1.8508992e-08 -5.9289082e-07 -0.0065748209 0 23495100 -0.0065748228 -0.0065748228 -2.6344954e-07 -2.1919696e-07 1.9219222e-08 -5.9037088e-07 -0.0065748228 0 23495200 -0.0065748248 -0.0065748248 -2.6238966e-07 -2.191973e-07 1.990251e-08 -5.878742e-07 -0.0065748248 0 23495300 -0.0065748268 -0.0065748268 -2.6133818e-07 -2.1917404e-07 2.0559739e-08 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-1.9504674e-07 -1.8447056e-07 3.2911261e-08 -4.3358092e-07 -0.0065749636 0 23503500 -0.0065749651 -0.0065749651 -1.9440178e-07 -1.839368e-07 3.2860558e-08 -4.3212911e-07 -0.0065749651 0 23503600 -0.0065749665 -0.0065749665 -1.9376014e-07 -1.8340392e-07 3.280852e-08 -4.3068503e-07 -0.0065749665 0 23503700 -0.006574968 -0.006574968 -1.9312181e-07 -1.8287203e-07 3.2755227e-08 -4.2924861e-07 -0.006574968 0 23503800 -0.0065749694 -0.0065749694 -1.9248674e-07 -1.8234113e-07 3.2700741e-08 -4.2781982e-07 -0.0065749694 0 23503878 -0.0065749705 -0.0065749705 -1.9199365e-07 -1.8192775e-07 3.2657415e-08 -4.2671061e-07 -0.0065749705 0 Loop time of 43.6471 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657479426862 -0.00657497051973 -0.00657497053411 Force two-norm initial, final = 2.1387e-05 3.79212e-06 Force max component initial, final = 1.4676e-05 7.30441e-07 Final line search alpha, max atom move = 1 7.30441e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.801 | 38.801 | 38.801 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3268 | 1.3268 | 1.3268 | 0.0 | 3.04 Output | 0.023697 | 0.023697 | 0.023697 | 0.0 | 0.05 Modify | 0.071732 | 0.071732 | 0.071732 | 0.0 | 0.16 Other | | 3.424 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23503878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23503878 -0.0065751868 -0.0065751868 -0.00028509803 -3.912381e-05 4.3449937e-05 -0.00085962021 -0.0065751868 0 23503900 -0.0065751872 -0.0065751872 -1.2033803e-05 3.0463011e-05 5.4103258e-05 -0.00012066768 -0.0065751872 0 23504000 -0.0065751887 -0.0065751887 -2.0316307e-07 -2.7879768e-07 1.7870989e-07 -5.0940142e-07 -0.0065751887 0 23504100 -0.0065751902 -0.0065751902 -2.0228408e-07 -2.6939474e-07 1.1458584e-07 -4.5204334e-07 -0.0065751902 0 23504200 -0.0065751918 -0.0065751918 -2.0142984e-07 -2.6658095e-07 1.1247047e-07 -4.5017904e-07 -0.0065751918 0 23504300 -0.0065751933 -0.0065751933 -2.0058823e-07 -2.6391336e-07 1.1051861e-07 -4.4836995e-07 -0.0065751933 0 23504400 -0.0065751948 -0.0065751948 -1.9975874e-07 -2.6130737e-07 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0 23513400 -0.006575311 -0.006575311 -1.48339e-07 -1.5158498e-07 4.0004353e-08 -3.3343636e-07 -0.006575311 0 23513500 -0.0065753121 -0.0065753121 -1.4790925e-07 -1.5100948e-07 3.9754592e-08 -3.3247287e-07 -0.0065753121 0 23513600 -0.0065753133 -0.0065753133 -1.4748156e-07 -1.5043999e-07 3.9509113e-08 -3.3151381e-07 -0.0065753133 0 23513700 -0.0065753144 -0.0065753144 -1.4705591e-07 -1.4987638e-07 3.9267812e-08 -3.3055915e-07 -0.0065753144 0 23513800 -0.0065753155 -0.0065753155 -1.4663226e-07 -1.4931852e-07 3.9030599e-08 -3.2960885e-07 -0.0065753155 0 23513878 -0.0065753163 -0.0065753163 -1.4630321e-07 -1.4888733e-07 3.8848332e-08 -3.2887064e-07 -0.0065753163 0 Loop time of 43.4517 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657518683134 -0.00657531633486 -0.00657531634591 Force two-norm initial, final = 4.52557e-06 3.32509e-06 Force max component initial, final = 2.26759e-06 6.01288e-07 Final line search alpha, max atom move = 1 6.01288e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.518 | 39.518 | 39.518 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90865 | 0.90865 | 0.90865 | 0.0 | 2.09 Output | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.05 Modify | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.25 Other | | 2.894 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23513878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23513878 -0.0065743836 -0.0065743836 0.0012049082 -0.0066501133 0.0058233152 0.0044415228 -0.0065743836 0 23513900 -0.0065743891 -0.0065743891 4.8843328e-05 -0.001959043 0.001460919 0.00064465395 -0.0065743891 0 23514000 -0.006574391 -0.006574391 -1.6075453e-07 -4.0694978e-06 3.9014477e-06 -3.1421356e-07 -0.006574391 0 23514100 -0.0065743924 -0.0065743924 -1.5896583e-07 8.4175383e-07 -8.294247e-07 -4.8922663e-07 -0.0065743924 0 23514200 -0.0065743939 -0.0065743939 -1.5570712e-07 8.2714165e-07 -8.1692643e-07 -4.7733659e-07 -0.0065743939 0 23514300 -0.0065743953 -0.0065743953 -1.5264293e-07 7.9966116e-07 -7.9131757e-07 -4.6627237e-07 -0.0065743953 0 23514400 -0.0065743966 -0.0065743966 -1.4976493e-07 7.7295356e-07 -7.6648194e-07 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-1.0231174e-07 6.2634682e-08 -1.2289751e-07 -2.466724e-07 -0.0065744495 0 23519900 -0.0065744503 -0.0065744503 -1.0206865e-07 5.7268862e-08 -1.180966e-07 -2.4537823e-07 -0.0065744503 0 23520000 -0.0065744511 -0.0065744511 -1.0182984e-07 5.2053152e-08 -1.1342812e-07 -2.4411456e-07 -0.0065744511 0 23520100 -0.0065744519 -0.0065744519 -1.0159504e-07 4.6983216e-08 -1.0888819e-07 -2.4288014e-07 -0.0065744519 0 23520200 -0.0065744527 -0.0065744527 -1.0136395e-07 4.2054883e-08 -1.0447298e-07 -2.4167375e-07 -0.0065744527 0 23520300 -0.0065744535 -0.0065744535 -1.0113635e-07 3.7264054e-08 -1.0017885e-07 -2.4049426e-07 -0.0065744535 0 23520400 -0.0065744543 -0.0065744543 -1.00912e-07 3.2606792e-08 -9.6002227e-08 -2.3934055e-07 -0.0065744543 0 23520500 -0.0065744551 -0.0065744551 -1.0069067e-07 2.807926e-08 -9.1939668e-08 -2.382116e-07 -0.0065744551 0 23520600 -0.0065744559 -0.0065744559 -1.0047217e-07 2.3677744e-08 -8.7987839e-08 -2.3710642e-07 -0.0065744559 0 23520700 -0.0065744566 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0 23523400 -0.0065744768 -0.0065744768 -9.4993055e-08 -6.0495921e-08 -1.1526866e-08 -2.1295638e-07 -0.0065744768 0 23523500 -0.0065744775 -0.0065744775 -9.4809535e-08 -6.24507e-08 -9.7133453e-09 -2.1226456e-07 -0.0065744775 0 23523600 -0.0065744782 -0.0065744782 -9.4626443e-08 -6.4351695e-08 -7.9466281e-09 -2.1158101e-07 -0.0065744782 0 23523700 -0.006574479 -0.006574479 -9.444378e-08 -6.6200389e-08 -6.2254443e-09 -2.1090551e-07 -0.006574479 0 23523800 -0.0065744797 -0.0065744797 -9.4261512e-08 -6.79982e-08 -4.5485322e-09 -2.102378e-07 -0.0065744797 0 23523878 -0.0065744802 -0.0065744802 -9.4119613e-08 -6.9366053e-08 -3.2705152e-09 -2.0972227e-07 -0.0065744802 0 Loop time of 43.7205 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657438356878 -0.00657448021947 -0.00657448022657 Force two-norm initial, final = 2.63875e-05 2.66478e-06 Force max component initial, final = 1.75418e-05 4.98195e-07 Final line search alpha, max atom move = 1 4.98195e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.002 | 39.002 | 39.002 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1513 | 1.1513 | 1.1513 | 0.0 | 2.63 Output | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 0.01 Modify | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.07 Other | | 3.533 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23523878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23523878 -0.0065731993 -0.0065731993 0.0016435109 -0.0064068121 0.0055241875 0.0058131573 -0.0065731993 0 23523900 -0.0065732052 -0.0065732052 6.6878801e-05 -0.0019448554 0.0013183559 0.00082713592 -0.0065732052 0 23524000 -0.0065732077 -0.0065732077 -1.5623222e-07 -2.0155303e-06 2.2252823e-06 -6.7844873e-07 -0.0065732077 0 23524100 -0.0065732098 -0.0065732098 -1.4891732e-07 2.6577748e-06 -2.2581631e-06 -8.4636367e-07 -0.0065732098 0 23524200 -0.0065732119 -0.0065732119 -1.41685e-07 2.5929257e-06 -2.2037999e-06 -8.141808e-07 -0.0065732119 0 23524300 -0.0065732138 -0.0065732138 -1.3496406e-07 2.5172499e-06 -2.1380566e-06 -7.8408547e-07 -0.0065732138 0 23524400 -0.0065732157 -0.0065732157 -1.2872042e-07 2.4438453e-06 -2.0744423e-06 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8.5866146e-07 -7.3770578e-07 -2.8897943e-07 -0.0065732555 0 23528100 -0.0065732562 -0.0065732562 -5.5742008e-08 8.3428324e-07 -7.1765653e-07 -2.8385274e-07 -0.0065732562 0 23528200 -0.0065732569 -0.0065732569 -5.550475e-08 8.1059101e-07 -6.9818408e-07 -2.7892118e-07 -0.0065732569 0 23528300 -0.0065732576 -0.0065732576 -5.5293852e-08 7.8756386e-07 -6.7927002e-07 -2.741754e-07 -0.0065732576 0 23528400 -0.0065732583 -0.0065732583 -5.5107226e-08 7.6518157e-07 -6.6089659e-07 -2.6960666e-07 -0.0065732583 0 23528500 -0.006573259 -0.006573259 -5.494289e-08 7.4342457e-07 -6.4304664e-07 -2.6520659e-07 -0.006573259 0 23528600 -0.0065732597 -0.0065732597 -5.479903e-08 7.2227391e-07 -6.2570364e-07 -2.6096735e-07 -0.0065732597 0 23528700 -0.0065732603 -0.0065732603 -5.467395e-08 7.0171124e-07 -6.0885159e-07 -2.5688149e-07 -0.0065732603 0 23528800 -0.006573261 -0.006573261 -5.4566069e-08 6.8171882e-07 -5.9247509e-07 -2.5294194e-07 -0.006573261 0 23528900 -0.0065732616 -0.0065732616 -5.4473921e-08 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5.0963403e-07 -4.5182418e-07 -2.2028115e-07 -0.0065732672 0 23529900 -0.0065732678 -0.0065732678 -5.4161428e-08 4.9489193e-07 -4.397984e-07 -2.1757781e-07 -0.0065732678 0 23530000 -0.0065732684 -0.0065732684 -5.4170895e-08 4.8054627e-07 -4.2809915e-07 -2.1495981e-07 -0.0065732684 0 23530100 -0.0065732689 -0.0065732689 -5.4184915e-08 4.6658539e-07 -4.1671656e-07 -2.1242359e-07 -0.0065732689 0 23530200 -0.0065732695 -0.0065732695 -5.4202923e-08 4.5299797e-07 -4.0564103e-07 -2.0996572e-07 -0.0065732695 0 23530300 -0.0065732701 -0.0065732701 -5.4224442e-08 4.3977304e-07 -3.9486334e-07 -2.0758302e-07 -0.0065732701 0 23530400 -0.0065732707 -0.0065732707 -5.4248983e-08 4.2689998e-07 -3.8437455e-07 -2.0527237e-07 -0.0065732707 0 23530500 -0.0065732712 -0.0065732712 -5.4276135e-08 4.1436849e-07 -3.74166e-07 -2.0303089e-07 -0.0065732712 0 23530600 -0.0065732718 -0.0065732718 -5.4305489e-08 4.0216862e-07 -3.6422933e-07 -2.0085575e-07 -0.0065732718 0 23530700 -0.0065732723 -0.0065732723 -5.4336682e-08 3.902907e-07 -3.5455642e-07 -1.9874433e-07 -0.0065732723 0 23530800 -0.0065732729 -0.0065732729 -5.436938e-08 3.7872539e-07 -3.4513945e-07 -1.9669407e-07 -0.0065732729 0 23530900 -0.0065732734 -0.0065732734 -5.440328e-08 3.6746361e-07 -3.3597085e-07 -1.947026e-07 -0.0065732734 0 23531000 -0.006573274 -0.006573274 -5.4438089e-08 3.5649659e-07 -3.2704325e-07 -1.927676e-07 -0.006573274 0 23531100 -0.0065732745 -0.0065732745 -5.4473557e-08 3.4581579e-07 -3.1834958e-07 -1.9088688e-07 -0.0065732745 0 23531200 -0.0065732751 -0.0065732751 -5.450944e-08 3.3541298e-07 -3.0988295e-07 -1.8905835e-07 -0.0065732751 0 23531300 -0.0065732756 -0.0065732756 -5.4545525e-08 3.2528016e-07 -3.0163671e-07 -1.8728003e-07 -0.0065732756 0 23531400 -0.0065732761 -0.0065732761 -5.458161e-08 3.1540959e-07 -2.9360441e-07 -1.8555e-07 -0.0065732761 0 23531500 -0.0065732767 -0.0065732767 -5.4617519e-08 3.0579374e-07 -2.8577984e-07 -1.8386646e-07 -0.0065732767 0 23531600 -0.0065732772 -0.0065732772 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-0.0065732863 -0.0065732863 -5.5118645e-08 1.6301268e-07 -1.6957121e-07 -1.587974e-07 -0.0065732863 0 23533500 -0.0065732867 -0.0065732867 -5.5131276e-08 1.5722127e-07 -1.6485262e-07 -1.5776247e-07 -0.0065732867 0 23533600 -0.0065732872 -0.0065732872 -5.5142354e-08 1.5157035e-07 -1.6024771e-07 -1.5674971e-07 -0.0065732872 0 23533700 -0.0065732877 -0.0065732877 -5.5151882e-08 1.460561e-07 -1.5575334e-07 -1.5575841e-07 -0.0065732877 0 23533800 -0.0065732882 -0.0065732882 -5.5159854e-08 1.4067481e-07 -1.5136649e-07 -1.5478788e-07 -0.0065732882 0 23533878 -0.0065732886 -0.0065732886 -5.5165001e-08 1.3656736e-07 -1.4801749e-07 -1.5404487e-07 -0.0065732886 0 Loop time of 43.7794 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657319928893 -0.00657328854655 -0.00657328855131 Force two-norm initial, final = 2.75017e-05 2.18097e-06 Force max component initial, final = 1.6901e-05 3.98289e-07 Final line search alpha, max atom move = 1 3.98289e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.252 | 39.252 | 39.252 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85611 | 0.85611 | 0.85611 | 0.0 | 1.96 Output | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 0.01 Modify | 0.067642 | 0.067642 | 0.067642 | 0.0 | 0.15 Other | | 3.6 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23533878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23533878 -0.0065713439 -0.0065713439 0.0026203866 -0.0050277588 0.0050418632 0.0078470556 -0.0065713439 0 23533900 -0.0065713497 -0.0065713497 0.00010764385 -0.0017365706 0.00099910836 0.0010603938 -0.0065713497 0 23534000 -0.0065713528 -0.0065713528 -1.0740707e-07 6.0952907e-07 7.5417729e-08 -1.007168e-06 -0.0065713528 0 23534100 -0.0065713555 -0.0065713555 -9.7419346e-08 4.5097145e-06 -3.5703463e-06 -1.2316262e-06 -0.0065713555 0 23534200 -0.0065713581 -0.0065713581 -8.887449e-08 4.3932735e-06 -3.4773917e-06 -1.1825053e-06 -0.0065713581 0 23534300 -0.0065713605 -0.0065713605 -8.1009365e-08 4.2697318e-06 -3.3764353e-06 -1.1363245e-06 -0.0065713605 0 23534400 -0.0065713628 -0.0065713628 -7.3772408e-08 4.150023e-06 -3.278832e-06 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23543400 -0.0065714332 -0.0065714332 -2.1110734e-08 4.5553984e-07 -3.6878865e-07 -1.5008339e-07 -0.0065714332 0 23543500 -0.0065714336 -0.0065714336 -2.1315147e-08 4.4586748e-07 -3.6137916e-07 -1.4843376e-07 -0.0065714336 0 23543600 -0.0065714339 -0.0065714339 -2.1515044e-08 4.3641737e-07 -3.5414013e-07 -1.4682237e-07 -0.0065714339 0 23543700 -0.0065714343 -0.0065714343 -2.1710491e-08 4.2718349e-07 -3.4706692e-07 -1.4524805e-07 -0.0065714343 0 23543800 -0.0065714346 -0.0065714346 -2.1901543e-08 4.1816001e-07 -3.4015499e-07 -1.4370965e-07 -0.0065714346 0 23543878 -0.0065714349 -0.0065714349 -2.2047569e-08 4.1126407e-07 -3.3487284e-07 -1.4253394e-07 -0.0065714349 0 Loop time of 43.7829 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065713438678 -0.00657143488058 -0.00657143488402 Force two-norm initial, final = 2.84833e-05 1.85481e-06 Force max component initial, final = 2.07022e-05 3.34874e-07 Final line search alpha, max atom move = 1 3.34874e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.331 | 39.331 | 39.331 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1031 | 1.1031 | 1.1031 | 0.0 | 2.52 Output | 0.0034673 | 0.0034673 | 0.0034673 | 0.0 | 0.01 Modify | 0.088051 | 0.088051 | 0.088051 | 0.0 | 0.20 Other | | 3.258 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23543878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23543878 -0.0065695676 -0.0065695676 0.002539086 -0.0041524213 0.004201341 0.0075683384 -0.0065695676 0 23543900 -0.0065695724 -0.0065695724 0.00010462192 -0.0014810088 0.00077658699 0.0010182876 -0.0065695724 0 23544000 -0.0065695753 -0.0065695753 -6.0035842e-09 2.2663304e-06 -1.140607e-06 -1.1437342e-06 -0.0065695753 0 23544100 -0.0065695779 -0.0065695779 1.9220199e-09 5.4480647e-06 -4.0946841e-06 -1.3476146e-06 -0.0065695779 0 23544200 -0.0065695804 -0.0065695804 7.7545702e-09 5.3060081e-06 -3.9870125e-06 -1.2957319e-06 -0.0065695804 0 23544300 -0.0065695827 -0.0065695827 1.3008171e-08 5.1595865e-06 -3.8737217e-06 -1.2468403e-06 -0.0065695827 0 23544400 -0.0065695849 -0.0065695849 1.7732477e-08 5.0177721e-06 -3.7642041e-06 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-0.0065696499 0 23553500 -0.0065696502 -0.0065696502 2.3824552e-09 6.4177247e-07 -4.8124793e-07 -1.5337717e-07 -0.0065696502 0 23553600 -0.0065696505 -0.0065696505 2.0269502e-09 6.3040834e-07 -4.7291852e-07 -1.5140897e-07 -0.0065696505 0 23553700 -0.0065696508 -0.0065696508 1.6790953e-09 6.192964e-07 -4.6477428e-07 -1.4948484e-07 -0.0065696508 0 23553800 -0.0065696511 -0.0065696511 1.3387309e-09 6.0842988e-07 -4.568102e-07 -1.476035e-07 -0.0065696511 0 23553878 -0.0065696513 -0.0065696513 1.0783386e-09 6.001201e-07 -4.5072015e-07 -1.4616494e-07 -0.0065696513 0 Loop time of 43.7344 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065695676417 -0.0065696512952 -0.00656965129798 Force two-norm initial, final = 2.58933e-05 1.66751e-06 Force max component initial, final = 1.997e-05 2.6834e-07 Final line search alpha, max atom move = 1 2.6834e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.219 | 39.219 | 39.219 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97698 | 0.97698 | 0.97698 | 0.0 | 2.23 Output | 0.044045 | 0.044045 | 0.044045 | 0.0 | 0.10 Modify | 0.071659 | 0.071659 | 0.071659 | 0.0 | 0.16 Other | | 3.423 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23553878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23553878 -0.0065680968 -0.0065680968 0.0021329814 -0.0031496349 0.0032079654 0.0063406137 -0.0065680968 0 23553900 -0.0065680999 -0.0065680999 8.8153506e-05 -0.0011484979 0.00056211185 0.00085084657 -0.0065680999 0 23554000 -0.0065681021 -0.0065681021 9.1798477e-08 2.8984322e-06 -1.6104021e-06 -1.0126346e-06 -0.0065681021 0 23554100 -0.0065681041 -0.0065681041 9.5523588e-08 5.283718e-06 -3.8155648e-06 -1.1815824e-06 -0.0065681041 0 23554200 -0.0065681059 -0.0065681059 9.7141469e-08 5.1473073e-06 -3.7167339e-06 -1.139149e-06 -0.0065681059 0 23554300 -0.0065681077 -0.0065681077 9.8425425e-08 5.0084936e-06 -3.614151e-06 -1.0990663e-06 -0.0065681077 0 23554400 -0.0065681094 -0.0065681094 9.9410376e-08 4.8740373e-06 -3.5149345e-06 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0 23563500 -0.0065681618 -0.0065681618 1.6090708e-08 6.9992393e-07 -5.0293591e-07 -1.487159e-07 -0.0065681618 0 23563600 -0.006568162 -0.006568162 1.5654458e-08 6.8880753e-07 -4.9505113e-07 -1.4679303e-07 -0.006568162 0 23563700 -0.0065681622 -0.0065681622 1.5227693e-08 6.7793101e-07 -4.8733665e-07 -1.4491128e-07 -0.0065681622 0 23563800 -0.0065681625 -0.0065681625 1.4810175e-08 6.6728791e-07 -4.7978789e-07 -1.430695e-07 -0.0065681625 0 23563878 -0.0065681627 -0.0065681627 1.4490799e-08 6.5914435e-07 -4.7401204e-07 -1.4165991e-07 -0.0065681627 0 Loop time of 43.6252 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656809679055 -0.00656816265157 -0.00656816265387 Force two-norm initial, final = 2.10338e-05 1.51491e-06 Force max component initial, final = 1.6733e-05 2.39183e-07 Final line search alpha, max atom move = 1 2.39183e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1117 | 1.1117 | 1.1117 | 0.0 | 2.55 Output | 0.0033493 | 0.0033493 | 0.0033493 | 0.0 | 0.01 Modify | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.30 Other | | 3.186 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23563878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23563878 -0.006567072 -0.006567072 0.0015092597 -0.0020924857 0.0021407263 0.0044795384 -0.006567072 0 23563900 -0.0065670735 -0.0065670735 6.2553668e-05 -0.00077411502 0.00036141272 0.0006003633 -0.0065670735 0 23564000 -0.0065670747 -0.0065670747 1.3838086e-07 2.5866098e-06 -1.4669003e-06 -7.0456697e-07 -0.0065670747 0 23564100 -0.0065670759 -0.0065670759 1.3841475e-07 4.1578963e-06 -2.9152793e-06 -8.2737273e-07 -0.0065670759 0 23564200 -0.006567077 -0.006567077 1.3681838e-07 4.0535323e-06 -2.8424313e-06 -8.0064588e-07 -0.006567077 0 23564300 -0.006567078 -0.006567078 1.3512596e-07 3.9479553e-06 -2.7672518e-06 -7.7532567e-07 -0.006567078 0 23564400 -0.006567079 -0.006567079 1.333547e-07 3.8456369e-06 -2.6944651e-06 -7.5110774e-07 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1.9929813e-08 6.1754173e-07 -4.3268504e-07 -1.2506725e-07 -0.0065671141 0 23573600 -0.0065671143 -0.0065671143 1.9517398e-08 6.0858434e-07 -4.2647561e-07 -1.2355654e-07 -0.0065671143 0 23573700 -0.0065671144 -0.0065671144 1.9113903e-08 5.9981334e-07 -4.2039537e-07 -1.2207626e-07 -0.0065671144 0 23573800 -0.0065671146 -0.0065671146 1.8719104e-08 5.912238e-07 -4.144409e-07 -1.2062559e-07 -0.0065671146 0 23573878 -0.0065671148 -0.0065671148 1.8417052e-08 5.8464687e-07 -4.0988159e-07 -1.1951412e-07 -0.0065671148 0 Loop time of 43.7285 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656707195891 -0.00656711475394 -0.00656711475571 Force two-norm initial, final = 1.46531e-05 1.32889e-06 Force max component initial, final = 1.18231e-05 2.21894e-07 Final line search alpha, max atom move = 1 2.21894e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.247 | 39.247 | 39.247 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0184 | 1.0184 | 1.0184 | 0.0 | 2.33 Output | 0.044031 | 0.044031 | 0.044031 | 0.0 | 0.10 Modify | 0.010546 | 0.010546 | 0.010546 | 0.0 | 0.02 Other | | 3.408 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23573878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23573878 -0.0065665696 -0.0065665696 0.00076130207 -0.0010258244 0.0010517177 0.0022580129 -0.0065665696 0 23573900 -0.00656657 -0.00656657 3.1636585e-05 -0.0003820141 0.00017436039 0.00030256346 -0.00656657 0 23574000 -0.0065665705 -0.0065665705 1.1072531e-07 1.6253352e-06 -9.3993716e-07 -3.5322215e-07 -0.0065665705 0 23574100 -0.006566571 -0.006566571 1.0927545e-07 2.3911172e-06 -1.6451996e-06 -4.1809125e-07 -0.006566571 0 23574200 -0.0065665714 -0.0065665714 1.0696452e-07 2.334671e-06 -1.6069055e-06 -4.0687189e-07 -0.0065665714 0 23574300 -0.0065665718 -0.0065665718 1.0468283e-07 2.2777307e-06 -1.5674872e-06 -3.9619497e-07 -0.0065665718 0 23574400 -0.0065665723 -0.0065665723 1.0243467e-07 2.2224861e-06 -1.5292609e-06 -3.8592114e-07 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-0.0065665898 -0.0065665898 1.7275868e-08 4.733678e-07 -3.2773182e-07 -9.3808375e-08 -0.0065665898 0 23582700 -0.0065665899 -0.0065665899 1.6938338e-08 4.6685679e-07 -3.2327784e-07 -9.2763936e-08 -0.0065665899 0 23582800 -0.00656659 -0.00656659 1.6608115e-08 4.6047909e-07 -3.1891497e-07 -9.1739776e-08 -0.00656659 0 23582900 -0.0065665901 -0.0065665901 1.6285016e-08 4.5423121e-07 -3.146408e-07 -9.0735358e-08 -0.0065665901 0 23583000 -0.0065665903 -0.0065665903 1.5968847e-08 4.481097e-07 -3.1045299e-07 -8.9750169e-08 -0.0065665903 0 23583100 -0.0065665904 -0.0065665904 1.5659427e-08 4.421113e-07 -3.063493e-07 -8.8783724e-08 -0.0065665904 0 23583200 -0.0065665905 -0.0065665905 1.5356575e-08 4.3623278e-07 -3.0232753e-07 -8.7835527e-08 -0.0065665905 0 23583300 -0.0065665907 -0.0065665907 1.5060145e-08 4.3047105e-07 -2.9838554e-07 -8.6905076e-08 -0.0065665907 0 23583400 -0.0065665908 -0.0065665908 1.476995e-08 4.2482308e-07 -2.9452128e-07 -8.5991945e-08 -0.0065665908 0 23583500 -0.0065665909 -0.0065665909 1.4485829e-08 4.1928592e-07 -2.9073276e-07 -8.5095682e-08 -0.0065665909 0 23583600 -0.006566591 -0.006566591 1.4207636e-08 4.1385677e-07 -2.87018e-07 -8.4215866e-08 -0.006566591 0 23583700 -0.0065665911 -0.0065665911 1.3935212e-08 4.0853285e-07 -2.8337514e-07 -8.3352067e-08 -0.0065665911 0 23583800 -0.0065665913 -0.0065665913 1.366841e-08 4.0331146e-07 -2.7980234e-07 -8.2503893e-08 -0.0065665913 0 23583878 -0.0065665914 -0.0065665914 1.3464112e-08 3.993083e-07 -2.7706306e-07 -8.1852908e-08 -0.0065665914 0 Loop time of 43.7847 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656656962507 -0.00656659135592 -0.00656659135712 Force two-norm initial, final = 7.44481e-06 1.09512e-06 Force max component initial, final = 5.96026e-06 1.64487e-07 Final line search alpha, max atom move = 1 1.64487e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.303 | 39.303 | 39.303 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2516 | 1.2516 | 1.2516 | 0.0 | 2.86 Output | 0.040672 | 0.040672 | 0.040672 | 0.0 | 0.09 Modify | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.30 Other | | 3.056 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23583878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23583878 -0.0065664121 -0.0065664121 0.00027779643 0.00043421712 -2.8179802e-05 0.00042735198 -0.0065664121 0 23583900 -0.0065664121 -0.0065664121 1.168702e-05 6.232635e-05 -6.8424858e-05 4.1159568e-05 -0.0065664121 0 23584000 -0.0065664122 -0.0065664122 1.7680163e-08 6.5011453e-07 -5.324839e-07 -6.4590144e-08 -0.0065664122 0 23584100 -0.0065664124 -0.0065664124 1.707366e-08 4.6141594e-07 -3.1941646e-07 -9.07785e-08 -0.0065664124 0 23584200 -0.0065664125 -0.0065664125 1.6767121e-08 4.548771e-07 -3.1471804e-07 -8.9857694e-08 -0.0065664125 0 23584300 -0.0065664126 -0.0065664126 1.646739e-08 4.4900702e-07 -3.1070169e-07 -8.890316e-08 -0.0065664126 0 23584400 -0.0065664128 -0.0065664128 1.6173507e-08 4.4324855e-07 -3.0676232e-07 -8.7965714e-08 -0.0065664128 0 23584500 -0.0065664129 -0.0065664129 1.588532e-08 4.3759736e-07 -3.0289631e-07 -8.7045091e-08 -0.0065664129 0 23584600 -0.006566413 -0.006566413 1.5602693e-08 4.3205088e-07 -2.9910191e-07 -8.6140889e-08 -0.006566413 0 23584700 -0.0065664131 -0.0065664131 1.5325517e-08 4.2660662e-07 -2.9537739e-07 -8.525268e-08 -0.0065664131 0 23584800 -0.0065664132 -0.0065664132 1.5053644e-08 4.2126213e-07 -2.9172109e-07 -8.4380104e-08 -0.0065664132 0 23584900 -0.0065664134 -0.0065664134 1.4786949e-08 4.1601504e-07 -2.881314e-07 -8.3522797e-08 -0.0065664134 0 23585000 -0.0065664135 -0.0065664135 1.4525325e-08 4.1086304e-07 -2.846067e-07 -8.2680364e-08 -0.0065664135 0 23585100 -0.0065664136 -0.0065664136 1.4268643e-08 4.058039e-07 -2.811455e-07 -8.1852478e-08 -0.0065664136 0 23585200 -0.0065664137 -0.0065664137 1.4016787e-08 4.0083542e-07 -2.7774627e-07 -8.1038786e-08 -0.0065664137 0 23585300 -0.0065664138 -0.0065664138 1.3769653e-08 3.959555e-07 -2.7440759e-07 -8.023895e-08 -0.0065664138 0 23585400 -0.006566414 -0.006566414 1.3527116e-08 3.9116205e-07 -2.7112803e-07 -7.9452675e-08 -0.006566414 0 23585500 -0.0065664141 -0.0065664141 1.3289089e-08 3.8645309e-07 -2.6790622e-07 -7.8679603e-08 -0.0065664141 0 23585600 -0.0065664142 -0.0065664142 1.3055454e-08 3.8182664e-07 -2.647408e-07 -7.7919468e-08 -0.0065664142 0 23585700 -0.0065664143 -0.0065664143 1.2826126e-08 3.7728083e-07 -2.6163051e-07 -7.7171941e-08 -0.0065664143 0 23585800 -0.0065664144 -0.0065664144 1.2600986e-08 3.7281377e-07 -2.5857405e-07 -7.6436756e-08 -0.0065664144 0 23585900 -0.0065664145 -0.0065664145 1.2379946e-08 3.6842368e-07 -2.5557021e-07 -7.5713632e-08 -0.0065664145 0 23586000 -0.0065664147 -0.0065664147 1.2162911e-08 3.641088e-07 -2.5261778e-07 -7.5002284e-08 -0.0065664147 0 23586100 -0.0065664148 -0.0065664148 1.1949797e-08 3.5986743e-07 -2.4971558e-07 -7.4302457e-08 -0.0065664148 0 23586200 -0.0065664149 -0.0065664149 1.1740515e-08 3.5569792e-07 -2.4686249e-07 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-6.7884296e-08 -0.0065664158 0 23587200 -0.006566416 -0.006566416 9.8400143e-09 3.1761867e-07 -2.2080301e-07 -6.7295618e-08 -0.006566416 0 23587300 -0.0065664161 -0.0065664161 9.6675386e-09 3.1414153e-07 -2.1842314e-07 -6.6715775e-08 -0.0065664161 0 23587400 -0.0065664162 -0.0065664162 9.4979872e-09 3.107194e-07 -2.1608086e-07 -6.6144582e-08 -0.0065664162 0 23587500 -0.0065664163 -0.0065664163 9.3312812e-09 3.073511e-07 -2.1377536e-07 -6.5581892e-08 -0.0065664163 0 23587600 -0.0065664164 -0.0065664164 9.1673636e-09 3.0403547e-07 -2.1150587e-07 -6.5027502e-08 -0.0065664164 0 23587700 -0.0065664165 -0.0065664165 9.0061813e-09 3.0077138e-07 -2.092716e-07 -6.4481229e-08 -0.0065664165 0 23587800 -0.0065664166 -0.0065664166 8.8476725e-09 2.9755778e-07 -2.0707184e-07 -6.3942921e-08 -0.0065664166 0 23587900 -0.0065664167 -0.0065664167 8.6917688e-09 2.9439356e-07 -2.0490583e-07 -6.3412425e-08 -0.0065664167 0 23588000 -0.0065664168 -0.0065664168 8.5384323e-09 2.9127773e-07 -2.0277287e-07 -6.2889561e-08 -0.0065664168 0 23588100 -0.0065664169 -0.0065664169 8.3875875e-09 2.8820923e-07 -2.0067228e-07 -6.2374183e-08 -0.0065664169 0 23588200 -0.006566417 -0.006566417 8.2391934e-09 2.8518711e-07 -1.9860338e-07 -6.186615e-08 -0.006566417 0 23588300 -0.0065664171 -0.0065664171 8.0931955e-09 2.822104e-07 -1.9656552e-07 -6.1365296e-08 -0.0065664171 0 23588400 -0.0065664172 -0.0065664172 7.9495341e-09 2.7927816e-07 -1.9455806e-07 -6.0871496e-08 -0.0065664172 0 23588500 -0.0065664173 -0.0065664173 7.8081757e-09 2.7638948e-07 -1.9258036e-07 -6.0384595e-08 -0.0065664173 0 23588600 -0.0065664174 -0.0065664174 7.6690664e-09 2.7354347e-07 -1.9063181e-07 -5.9904455e-08 -0.0065664174 0 23588700 -0.0065664175 -0.0065664175 7.5321529e-09 2.7073926e-07 -1.8871185e-07 -5.9430951e-08 -0.0065664175 0 23588800 -0.0065664176 -0.0065664176 7.3973888e-09 2.6797599e-07 -1.8681988e-07 -5.896395e-08 -0.0065664176 0 23588900 -0.0065664177 -0.0065664177 7.2647279e-09 2.6525287e-07 -1.8495533e-07 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-4.8088635e-08 -0.0065664201 0 23591700 -0.0065664201 -0.0065664201 4.2532858e-09 2.0249455e-07 -1.41969e-07 -4.776569e-08 -0.0065664201 0 23591800 -0.0065664202 -0.0065664202 4.1662932e-09 2.0065152e-07 -1.4070613e-07 -4.7446516e-08 -0.0065664202 0 23591900 -0.0065664203 -0.0065664203 4.0804719e-09 1.9883119e-07 -1.3945876e-07 -4.7131016e-08 -0.0065664203 0 23592000 -0.0065664204 -0.0065664204 3.9957796e-09 1.9703315e-07 -1.3822665e-07 -4.6819159e-08 -0.0065664204 0 23592100 -0.0065664205 -0.0065664205 3.9121992e-09 1.9525699e-07 -1.3700952e-07 -4.651088e-08 -0.0065664205 0 23592200 -0.0065664206 -0.0065664206 3.8297288e-09 1.9350238e-07 -1.3580707e-07 -4.6206115e-08 -0.0065664206 0 23592300 -0.0065664206 -0.0065664206 3.7483218e-09 1.9176889e-07 -1.3461912e-07 -4.5904812e-08 -0.0065664206 0 23592400 -0.0065664207 -0.0065664207 3.667973e-09 1.9005619e-07 -1.3344537e-07 -4.5606902e-08 -0.0065664207 0 23592500 -0.0065664208 -0.0065664208 3.5886565e-09 1.8836394e-07 -1.3228561e-07 -4.5312361e-08 -0.0065664208 0 23592600 -0.0065664209 -0.0065664209 3.5103768e-09 1.8669176e-07 -1.3113956e-07 -4.5021071e-08 -0.0065664209 0 23592700 -0.006566421 -0.006566421 3.4330838e-09 1.8503932e-07 -1.3000703e-07 -4.4733038e-08 -0.006566421 0 23592800 -0.006566421 -0.006566421 3.3567695e-09 1.8340627e-07 -1.2888777e-07 -4.4448201e-08 -0.006566421 0 23592900 -0.0065664211 -0.0065664211 3.281427e-09 1.8179233e-07 -1.2778155e-07 -4.4166501e-08 -0.0065664211 0 23593000 -0.0065664212 -0.0065664212 3.2070302e-09 1.8019715e-07 -1.2668818e-07 -4.3887874e-08 -0.0065664212 0 23593100 -0.0065664213 -0.0065664213 3.1335582e-09 1.786204e-07 -1.2560743e-07 -4.3612298e-08 -0.0065664213 0 23593200 -0.0065664214 -0.0065664214 3.0610054e-09 1.7706181e-07 -1.2453909e-07 -4.3339704e-08 -0.0065664214 0 23593300 -0.0065664214 -0.0065664214 2.9893534e-09 1.7552106e-07 -1.2348295e-07 -4.3070049e-08 -0.0065664214 0 23593400 -0.0065664215 -0.0065664215 2.9185779e-09 1.7399786e-07 -1.2243883e-07 -4.2803297e-08 -0.0065664215 0 23593500 -0.0065664216 -0.0065664216 2.8486769e-09 1.7249194e-07 -1.2140651e-07 -4.2539398e-08 -0.0065664216 0 23593600 -0.0065664217 -0.0065664217 2.7796241e-09 1.71003e-07 -1.2038582e-07 -4.2278308e-08 -0.0065664217 0 23593700 -0.0065664217 -0.0065664217 2.7114106e-09 1.6953077e-07 -1.1937656e-07 -4.2019976e-08 -0.0065664217 0 23593800 -0.0065664218 -0.0065664218 2.6440215e-09 1.6807498e-07 -1.1837855e-07 -4.1764369e-08 -0.0065664218 0 23593878 -0.0065664219 -0.0065664219 2.5920115e-09 1.6695071e-07 -1.1760781e-07 -4.1566868e-08 -0.0065664219 0 Loop time of 43.7983 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656641206974 -0.00656642188184 -0.0065664218826 Force two-norm initial, final = 1.97286e-06 8.72823e-07 Force max component initial, final = 1.14622e-06 1.40278e-07 Final line search alpha, max atom move = 1 1.40278e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94085 | 0.94085 | 0.94085 | 0.0 | 2.15 Output | 0.023746 | 0.023746 | 0.023746 | 0.0 | 0.05 Modify | 0.052093 | 0.052093 | 0.052093 | 0.0 | 0.12 Other | | 3.152 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23593878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23593878 -0.0065670344 -0.0065670344 -0.00084632551 0.0010166113 -0.0010804859 -0.0024751019 -0.0065670344 0 23593900 -0.0065670348 -0.0065670348 -3.5286144e-05 0.00039420056 -0.00016822659 -0.0003318324 -0.0065670348 0 23594000 -0.0065670351 -0.0065670351 -1.3933213e-07 -8.033472e-07 3.6011292e-07 2.5237904e-08 -0.0065670351 0 23594100 -0.0065670353 -0.0065670353 -1.3602592e-07 -1.5947368e-06 1.0712146e-06 1.1544446e-07 -0.0065670353 0 23594200 -0.0065670355 -0.0065670355 -1.3184436e-07 -1.5516874e-06 1.0432572e-06 1.1289714e-07 -0.0065670355 0 23594300 -0.0065670357 -0.0065670357 -1.2781881e-07 -1.5077493e-06 1.0138464e-06 1.1044639e-07 -0.0065670357 0 23594400 -0.0065670359 -0.0065670359 -1.2394549e-07 -1.4651375e-06 9.8530448e-07 1.0799651e-07 -0.0065670359 0 23594500 -0.0065670361 -0.0065670361 -1.202177e-07 -1.4238168e-06 9.5761195e-07 1.0555172e-07 -0.0065670361 0 23594600 -0.0065670363 -0.0065670363 -1.166291e-07 -1.3837467e-06 9.3074319e-07 1.0311624e-07 -0.0065670363 0 23594700 -0.0065670364 -0.0065670364 -1.1317362e-07 -1.3448881e-06 9.0467331e-07 1.0069391e-07 -0.0065670364 0 23594800 -0.0065670366 -0.0065670366 -1.0984552e-07 -1.3072029e-06 8.7937815e-07 9.8288165e-08 -0.0065670366 0 23594900 -0.0065670368 -0.0065670368 -1.0663934e-07 -1.2706543e-06 8.5483425e-07 9.5902069e-08 -0.0065670368 0 23595000 -0.0065670369 -0.0065670369 -1.0354989e-07 -1.2352069e-06 8.3101885e-07 9.3538357e-08 -0.0065670369 0 23595100 -0.0065670371 -0.0065670371 -1.0057224e-07 -1.2008261e-06 8.0790988e-07 9.1199501e-08 -0.0065670371 0 23595200 -0.0065670372 -0.0065670372 -9.7701695e-08 -1.1674786e-06 7.8548591e-07 8.8887616e-08 -0.0065670372 0 23595300 -0.0065670374 -0.0065670374 -9.4933786e-08 -1.1351321e-06 7.6372617e-07 8.6604619e-08 -0.0065670374 0 23595400 -0.0065670375 -0.0065670375 -9.2264254e-08 -1.1037554e-06 7.426105e-07 8.4352184e-08 -0.0065670375 0 23595500 -0.0065670376 -0.0065670376 -8.9689063e-08 -1.0733183e-06 7.2211934e-07 8.2131732e-08 -0.0065670376 0 23595600 -0.0065670378 -0.0065670378 -8.720434e-08 -1.0437913e-06 7.0223373e-07 7.9944535e-08 -0.0065670378 0 23595700 -0.0065670379 -0.0065670379 -8.4806426e-08 -1.0151462e-06 6.8293528e-07 7.7791622e-08 -0.0065670379 0 23595800 -0.006567038 -0.006567038 -8.2491806e-08 -9.8735548e-07 6.6420614e-07 7.5673915e-08 -0.006567038 0 23595900 -0.0065670381 -0.0065670381 -8.0257145e-08 -9.6039261e-07 6.4602903e-07 7.359214e-08 -0.0065670381 0 23596000 -0.0065670382 -0.0065670382 -7.8099255e-08 -9.3423182e-07 6.2838717e-07 7.154689e-08 -0.0065670382 0 23596100 -0.0065670383 -0.0065670383 -7.6015098e-08 -9.0884823e-07 6.1126429e-07 6.9538649e-08 -0.0065670383 0 23596200 -0.0065670384 -0.0065670384 -7.4001774e-08 -8.8421769e-07 5.9464462e-07 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1.9498331e-08 -0.0065670413 0 23599900 -0.0065670414 -0.0065670414 -3.14797e-08 -3.3840327e-07 2.2528032e-07 1.8683853e-08 -0.0065670414 0 23600000 -0.0065670415 -0.0065670415 -3.0873204e-08 -3.3028305e-07 2.1977289e-07 1.7890552e-08 -0.0065670415 0 23600100 -0.0065670415 -0.0065670415 -3.0284099e-08 -3.2238861e-07 2.1441841e-07 1.7117906e-08 -0.0065670415 0 23600200 -0.0065670416 -0.0065670416 -2.9711825e-08 -3.1471324e-07 2.0921235e-07 1.6365412e-08 -0.0065670416 0 23600300 -0.0065670417 -0.0065670417 -2.9155849e-08 -3.0725048e-07 2.0415036e-07 1.5632571e-08 -0.0065670417 0 23600400 -0.0065670417 -0.0065670417 -2.8615635e-08 -2.99994e-07 1.9922818e-07 1.4918914e-08 -0.0065670417 0 23600500 -0.0065670418 -0.0065670418 -2.8090701e-08 -2.9293774e-07 1.9444169e-07 1.4223946e-08 -0.0065670418 0 23600600 -0.0065670418 -0.0065670418 -2.7580537e-08 -2.8607576e-07 1.8978692e-07 1.3547226e-08 -0.0065670418 0 23600700 -0.0065670419 -0.0065670419 -2.7084695e-08 -2.7940235e-07 1.8526e-07 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3.9308648e-10 -0.0065670435 0 23603500 -0.0065670435 -0.0065670435 -1.7539777e-08 -1.5059709e-07 9.789547e-08 8.2284847e-11 -0.0065670435 0 23603600 -0.0065670436 -0.0065670436 -1.7313175e-08 -1.4754736e-07 9.5828088e-08 -2.2025207e-10 -0.0065670436 0 23603700 -0.0065670437 -0.0065670437 -1.7092312e-08 -1.4457629e-07 9.3814127e-08 -5.1477361e-10 -0.0065670437 0 23603800 -0.0065670437 -0.0065670437 -1.6877007e-08 -1.4168168e-07 9.185212e-08 -8.0146712e-10 -0.0065670437 0 23603878 -0.0065670438 -0.0065670438 -1.6712835e-08 -1.3947558e-07 9.0356874e-08 -1.0197976e-09 -0.0065670438 0 Loop time of 43.7596 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656703442021 -0.00656704375768 -0.00656704375824 Force two-norm initial, final = 7.77383e-06 7.4468e-07 Force max component initial, final = 6.53372e-06 1.21512e-07 Final line search alpha, max atom move = 1 1.21512e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.358 | 39.358 | 39.358 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1254 | 1.1254 | 1.1254 | 0.0 | 2.57 Output | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.01 Modify | 0.047275 | 0.047275 | 0.047275 | 0.0 | 0.11 Other | | 3.226 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23603878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23603878 -0.0065681611 -0.0065681611 -0.0015457976 0.0020124173 -0.0020953992 -0.0045544109 -0.0065681611 0 23603900 -0.0065681625 -0.0065681625 -6.4516216e-05 0.00076266262 -0.00034291189 -0.00061329938 -0.0065681625 0 23604000 -0.0065681633 -0.0065681633 -3.0908985e-07 -1.6195332e-06 7.4805819e-07 -5.5794492e-08 -0.0065681633 0 23604100 -0.0065681641 -0.0065681641 -3.0108621e-07 -3.1843751e-06 2.1605259e-06 1.2059058e-07 -0.0065681641 0 23604200 -0.0065681648 -0.0065681648 -2.9142033e-07 -3.1066521e-06 2.1103434e-06 1.2204766e-07 -0.0065681648 0 23604300 -0.0065681654 -0.0065681654 -2.8214977e-07 -3.0268356e-06 2.0570478e-06 1.2333854e-07 -0.0065681654 0 23604400 -0.0065681661 -0.0065681661 -2.7326129e-07 -2.9493085e-06 2.0052129e-06 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2.1753053e-08 -0.0065681842 0 23613500 -0.0065681843 -0.0065681843 -3.991754e-08 -4.3689172e-07 2.9595914e-07 2.1179961e-08 -0.0065681843 0 23613600 -0.0065681844 -0.0065681844 -3.9406194e-08 -4.3016299e-07 2.9132517e-07 2.0619235e-08 -0.0065681844 0 23613700 -0.0065681845 -0.0065681845 -3.8906682e-08 -4.2358715e-07 2.8679651e-07 2.0070589e-08 -0.0065681845 0 23613800 -0.0065681846 -0.0065681846 -3.8418666e-08 -4.1716012e-07 2.8237036e-07 1.9533762e-08 -0.0065681846 0 23613878 -0.0065681846 -0.0065681846 -3.8045789e-08 -4.1224782e-07 2.7898738e-07 1.9123072e-08 -0.0065681846 0 Loop time of 43.8503 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006568161053 -0.00656818463038 -0.00656818463121 Force two-norm initial, final = 1.45439e-05 9.08828e-07 Force max component initial, final = 1.2022e-05 1.49143e-07 Final line search alpha, max atom move = 1 1.49143e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.611 | 39.611 | 39.611 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0997 | 1.0997 | 1.0997 | 0.0 | 2.51 Output | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 0.01 Modify | 0.03087 | 0.03087 | 0.03087 | 0.0 | 0.07 Other | | 3.105 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23613878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23613878 -0.0065697154 -0.0065697154 -0.0021100747 0.0029724853 -0.0030626861 -0.0062400232 -0.0065697154 0 23613900 -0.0065697183 -0.0065697183 -8.8110421e-05 0.0011053973 -0.00052597933 -0.00084374922 -0.0065697183 0 23614000 -0.00656972 -0.00656972 -4.5405565e-07 -1.7934186e-06 7.3870219e-07 -3.074505e-07 -0.00656972 0 23614100 -0.0065697215 -0.0065697215 -4.4166019e-07 -4.1248022e-06 2.8468762e-06 -4.7054545e-08 -0.0065697215 0 23614200 -0.006569723 -0.006569723 -4.2695021e-07 -4.0299158e-06 2.78564e-06 -3.6574747e-08 -0.006569723 0 23614300 -0.0065697244 -0.0065697244 -4.1287891e-07 -3.9312614e-06 2.7193707e-06 -2.6746054e-08 -0.0065697244 0 23614400 -0.0065697257 -0.0065697257 -3.9942198e-07 -3.8353425e-06 2.6548101e-06 -1.7733536e-08 -0.0065697257 0 23614500 -0.006569727 -0.006569727 -3.8654805e-07 -3.7420981e-06 2.5919354e-06 -9.481416e-09 -0.006569727 0 23614600 -0.0065697282 -0.0065697282 -3.742275e-07 -3.6514506e-06 2.5307047e-06 -1.9365745e-09 -0.0065697282 0 23614700 -0.0065697294 -0.0065697294 -3.6243238e-07 -3.5633246e-06 2.4710769e-06 4.9506326e-09 -0.0065697294 0 23614800 -0.0065697305 -0.0065697305 -3.5113631e-07 -3.4776469e-06 2.4130114e-06 1.1226524e-08 -0.0065697305 0 23614900 -0.0065697315 -0.0065697315 -3.4031437e-07 -3.3943463e-06 2.3564688e-06 1.6934362e-08 -0.0065697315 0 23615000 -0.0065697326 -0.0065697326 -3.2994305e-07 -3.3133539e-06 2.3014102e-06 2.2114522e-08 -0.0065697326 0 23615100 -0.0065697336 -0.0065697336 -3.2000013e-07 -3.2346027e-06 2.2477976e-06 2.6804686e-08 -0.0065697336 0 23615200 -0.0065697345 -0.0065697345 -3.1046462e-07 -3.1580276e-06 2.1955937e-06 3.1040048e-08 -0.0065697345 0 23615300 -0.0065697354 -0.0065697354 -3.0131667e-07 -3.0835656e-06 2.1447622e-06 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3.9182372e-08 -0.0065697566 0 23619900 -0.0065697569 -0.0065697569 -1.0353944e-07 -1.1584975e-06 8.0955363e-07 3.8325595e-08 -0.0065697569 0 23620000 -0.0065697571 -0.0065697571 -1.0171838e-07 -1.1372628e-06 7.9463322e-07 3.7474465e-08 -0.0065697571 0 23620100 -0.0065697574 -0.0065697574 -9.9948343e-08 -1.1165544e-06 7.8007967e-07 3.6629741e-08 -0.0065697574 0 23620200 -0.0065697576 -0.0065697576 -9.8227541e-08 -1.0963577e-06 7.6588301e-07 3.5792121e-08 -0.0065697576 0 23620300 -0.0065697579 -0.0065697579 -9.6554289e-08 -1.0766586e-06 7.5203347e-07 3.4962217e-08 -0.0065697579 0 23620400 -0.0065697581 -0.0065697581 -9.492695e-08 -1.0574431e-06 7.3852162e-07 3.4140608e-08 -0.0065697581 0 23620500 -0.0065697583 -0.0065697583 -9.3343972e-08 -1.0386979e-06 7.2533828e-07 3.3327739e-08 -0.0065697583 0 23620600 -0.0065697586 -0.0065697586 -9.1803845e-08 -1.0204101e-06 7.1247453e-07 3.2524083e-08 -0.0065697586 0 23620700 -0.0065697588 -0.0065697588 -9.0305117e-08 -1.0025671e-06 6.9992169e-07 3.1730035e-08 -0.0065697588 0 23620800 -0.006569759 -0.006569759 -8.8846422e-08 -9.851565e-07 6.8767133e-07 3.0945907e-08 -0.006569759 0 23620900 -0.0065697592 -0.0065697592 -8.7426427e-08 -9.6816653e-07 6.7571527e-07 3.0171983e-08 -0.0065697592 0 23621000 -0.0065697595 -0.0065697595 -8.6043845e-08 -9.5158562e-07 6.6404554e-07 2.940855e-08 -0.0065697595 0 23621100 -0.0065697597 -0.0065697597 -8.469746e-08 -9.3540257e-07 6.5265441e-07 2.8655784e-08 -0.0065697597 0 23621200 -0.0065697599 -0.0065697599 -8.3386091e-08 -9.1960651e-07 6.4153437e-07 2.7913873e-08 -0.0065697599 0 23621300 -0.0065697601 -0.0065697601 -8.2108594e-08 -9.0418686e-07 6.306781e-07 2.7182974e-08 -0.0065697601 0 23621400 -0.0065697603 -0.0065697603 -8.0863892e-08 -8.8913338e-07 6.2007852e-07 2.6463179e-08 -0.0065697603 0 23621500 -0.0065697605 -0.0065697605 -7.9650921e-08 -8.744361e-07 6.0972874e-07 2.5754593e-08 -0.0065697605 0 23621600 -0.0065697607 -0.0065697607 -7.8468679e-08 -8.6008535e-07 5.9962204e-07 2.505727e-08 -0.0065697607 0 23621700 -0.0065697609 -0.0065697609 -7.7316199e-08 -8.4607177e-07 5.8975192e-07 2.4371252e-08 -0.0065697609 0 23621800 -0.0065697611 -0.0065697611 -7.6192536e-08 -8.3238621e-07 5.8011204e-07 2.369656e-08 -0.0065697611 0 23621900 -0.0065697613 -0.0065697613 -7.50968e-08 -8.1901983e-07 5.7069625e-07 2.3033174e-08 -0.0065697613 0 23622000 -0.0065697615 -0.0065697615 -7.4028103e-08 -8.0596403e-07 5.6149861e-07 2.2381115e-08 -0.0065697615 0 23622100 -0.0065697617 -0.0065697617 -7.2985636e-08 -7.9321046e-07 5.5251326e-07 2.1740293e-08 -0.0065697617 0 23622200 -0.0065697619 -0.0065697619 -7.1968577e-08 -7.8075103e-07 5.437346e-07 2.1110701e-08 -0.0065697619 0 23622300 -0.0065697621 -0.0065697621 -7.0976148e-08 -7.6857784e-07 5.3515713e-07 2.0492264e-08 -0.0065697621 0 23622400 -0.0065697623 -0.0065697623 -7.0007606e-08 -7.5668324e-07 5.2677552e-07 1.9884905e-08 -0.0065697623 0 23622500 -0.0065697625 -0.0065697625 -6.9062231e-08 -7.4505983e-07 5.1858459e-07 1.9288548e-08 -0.0065697625 0 23622600 -0.0065697626 -0.0065697626 -6.8139321e-08 -7.3370038e-07 5.1057932e-07 1.8703088e-08 -0.0065697626 0 23622700 -0.0065697628 -0.0065697628 -6.7238217e-08 -7.2259787e-07 5.0275481e-07 1.8128415e-08 -0.0065697628 0 23622800 -0.006569763 -0.006569763 -6.6358247e-08 -7.1174551e-07 4.9510632e-07 1.756445e-08 -0.006569763 0 23622900 -0.0065697632 -0.0065697632 -6.549882e-08 -7.0113668e-07 4.876292e-07 1.7011021e-08 -0.0065697632 0 23623000 -0.0065697634 -0.0065697634 -6.4659294e-08 -6.9076494e-07 4.8031899e-07 1.6468068e-08 -0.0065697634 0 23623100 -0.0065697635 -0.0065697635 -6.3839124e-08 -6.8062409e-07 4.7317132e-07 1.59354e-08 -0.0065697635 0 23623200 -0.0065697637 -0.0065697637 -6.3037712e-08 -6.7070803e-07 4.6618196e-07 1.5412932e-08 -0.0065697637 0 23623300 -0.0065697639 -0.0065697639 -6.2254546e-08 -6.6101091e-07 4.5934677e-07 1.49005e-08 -0.0065697639 0 23623400 -0.006569764 -0.006569764 -6.1489083e-08 -6.5152696e-07 4.5266176e-07 1.439796e-08 -0.006569764 0 23623500 -0.0065697642 -0.0065697642 -6.0740825e-08 -6.4225066e-07 4.4612302e-07 1.3905165e-08 -0.0065697642 0 23623600 -0.0065697644 -0.0065697644 -6.0009275e-08 -6.331766e-07 4.3972678e-07 1.3421994e-08 -0.0065697644 0 23623700 -0.0065697645 -0.0065697645 -5.9293964e-08 -6.2429953e-07 4.3346937e-07 1.2948269e-08 -0.0065697645 0 23623800 -0.0065697647 -0.0065697647 -5.8594423e-08 -6.1561433e-07 4.2734721e-07 1.2483856e-08 -0.0065697647 0 23623878 -0.0065697648 -0.0065697648 -5.8059465e-08 -6.0896991e-07 4.2266355e-07 1.2127967e-08 -0.0065697648 0 Loop time of 43.8499 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656971541651 -0.00656976482426 -0.00656976482587 Force two-norm initial, final = 2.03702e-05 1.27248e-06 Force max component initial, final = 1.64697e-05 2.68172e-07 Final line search alpha, max atom move = 1 2.68172e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.573 | 39.573 | 39.573 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85498 | 0.85498 | 0.85498 | 0.0 | 1.95 Output | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.05 Modify | 0.01043 | 0.01043 | 0.01043 | 0.0 | 0.02 Other | | 3.388 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23623878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23623878 -0.0065715689 -0.0065715689 -0.0024699429 0.0038848685 -0.0039649384 -0.0073297589 -0.0065715689 0 23623900 -0.0065715733 -0.0065715733 -0.00010313842 0.0014094632 -0.00072316335 -0.00099571508 -0.0065715733 0 23624000 -0.0065715759 -0.0065715759 -5.3251574e-07 -1.1691203e-06 2.1560497e-07 -6.4403185e-07 -0.0065715759 0 23624100 -0.0065715782 -0.0065715782 -5.1761723e-07 -4.2470649e-06 3.0080476e-06 -3.1383436e-07 -0.0065715782 0 23624200 -0.0065715804 -0.0065715804 -4.9991226e-07 -4.1546756e-06 2.9482147e-06 -2.9327587e-07 -0.0065715804 0 23624300 -0.0065715825 -0.0065715825 -4.8301012e-07 -4.056408e-06 2.8812383e-06 -2.738606e-07 -0.0065715825 0 23624400 -0.0065715846 -0.0065715846 -4.6687842e-07 -3.9608013e-06 2.8158954e-06 -2.5572937e-07 -0.0065715846 0 23624500 -0.0065715865 -0.0065715865 -4.514766e-07 -3.8678035e-06 2.7521749e-06 -2.3880121e-07 -0.0065715865 0 23624600 -0.0065715884 -0.0065715884 -4.3676639e-07 -3.7773403e-06 2.6900403e-06 -2.2299914e-07 -0.0065715884 0 23624700 -0.0065715902 -0.0065715902 -4.2271168e-07 -3.6893394e-06 2.6294554e-06 -2.0825106e-07 -0.0065715902 0 23624800 -0.0065715919 -0.0065715919 -4.0927847e-07 -3.6037306e-06 2.5703846e-06 -1.9448941e-07 -0.0065715919 0 23624900 -0.0065715936 -0.0065715936 -3.9643465e-07 -3.5204457e-06 2.5127927e-06 -1.8165091e-07 -0.0065715936 0 23625000 -0.0065715952 -0.0065715952 -3.8414996e-07 -3.4394185e-06 2.456645e-06 -1.6967632e-07 -0.0065715952 0 23625100 -0.0065715967 -0.0065715967 -3.7239582e-07 -3.3605847e-06 2.4019074e-06 -1.5851014e-07 -0.0065715967 0 23625200 -0.0065715982 -0.0065715982 -3.6114527e-07 -3.2838819e-06 2.3485464e-06 -1.4810034e-07 -0.0065715982 0 23625300 -0.0065715996 -0.0065715996 -3.5037285e-07 -3.2092493e-06 2.2965289e-06 -1.3839824e-07 -0.0065715996 0 23625400 -0.006571601 -0.006571601 -3.4005456e-07 -3.1366281e-06 2.2458226e-06 -1.2935822e-07 -0.006571601 0 23625500 -0.0065716023 -0.0065716023 -3.301677e-07 -3.0659611e-06 2.1963956e-06 -1.2093755e-07 -0.0065716023 0 23625600 -0.0065716035 -0.0065716035 -3.2069081e-07 -2.9971928e-06 2.1482165e-06 -1.1309621e-07 -0.0065716035 0 23625700 -0.0065716048 -0.0065716048 -3.1160367e-07 -2.9302691e-06 2.1012548e-06 -1.0579672e-07 -0.0065716048 0 23625800 -0.006571606 -0.006571606 -3.0288714e-07 -2.8651378e-06 2.0554803e-06 -9.9003958e-08 -0.006571606 0 23625900 -0.0065716071 -0.0065716071 -2.9452311e-07 -2.8017479e-06 2.0108636e-06 -9.2685043e-08 -0.0065716071 0 23626000 -0.0065716082 -0.0065716082 -2.864945e-07 -2.74005e-06 1.9673757e-06 -8.6809189e-08 -0.0065716082 0 23626100 -0.0065716093 -0.0065716093 -2.7878513e-07 -2.6799962e-06 1.9249884e-06 -8.1347546e-08 -0.0065716093 0 23626200 -0.0065716103 -0.0065716103 -2.7137969e-07 -2.6215398e-06 1.8836738e-06 -7.6273093e-08 -0.0065716103 0 23626300 -0.0065716113 -0.0065716113 -2.6426373e-07 -2.5646356e-06 1.843405e-06 -7.1560535e-08 -0.0065716113 0 23626400 -0.0065716123 -0.0065716123 -2.5742353e-07 -2.5092397e-06 1.8041552e-06 -6.7186174e-08 -0.0065716123 0 23626500 -0.0065716133 -0.0065716133 -2.5084613e-07 -2.4553092e-06 1.7658987e-06 -6.3127821e-08 -0.0065716133 0 23626600 -0.0065716142 -0.0065716142 -2.4451926e-07 -2.4028029e-06 1.7286098e-06 -5.9364705e-08 -0.0065716142 0 23626700 -0.0065716151 -0.0065716151 -2.3843129e-07 -2.3516805e-06 1.692264e-06 -5.5877372e-08 -0.0065716151 0 23626800 -0.006571616 -0.006571616 -2.3257119e-07 -2.3019027e-06 1.6568368e-06 -5.2647594e-08 -0.006571616 0 23626900 -0.0065716168 -0.0065716168 -2.2692854e-07 -2.2534318e-06 1.6223045e-06 -4.9658323e-08 -0.0065716168 0 23627000 -0.0065716176 -0.0065716176 -2.2149344e-07 -2.2062308e-06 1.5886441e-06 -4.6893584e-08 -0.0065716176 0 23627100 -0.0065716184 -0.0065716184 -2.1625652e-07 -2.1602639e-06 1.5558328e-06 -4.4338427e-08 -0.0065716184 0 23627200 -0.0065716192 -0.0065716192 -2.1120887e-07 -2.1154964e-06 1.5238487e-06 -4.1978861e-08 -0.0065716192 0 23627300 -0.0065716199 -0.0065716199 -2.0634207e-07 -2.0718945e-06 1.4926701e-06 -3.9801767e-08 -0.0065716199 0 23627400 -0.0065716207 -0.0065716207 -2.0164809e-07 -2.0294253e-06 1.462276e-06 -3.7794894e-08 -0.0065716207 0 23627500 -0.0065716214 -0.0065716214 -1.9711936e-07 -1.9880572e-06 1.4326459e-06 -3.5946753e-08 -0.0065716214 0 23627600 -0.0065716221 -0.0065716221 -1.9274865e-07 -1.947759e-06 1.4037597e-06 -3.4246603e-08 -0.0065716221 0 23627700 -0.0065716228 -0.0065716228 -1.8852911e-07 -1.9085009e-06 1.375598e-06 -3.2684375e-08 -0.0065716228 0 23627800 -0.0065716235 -0.0065716235 -1.8445423e-07 -1.8702536e-06 1.3481416e-06 -3.1250677e-08 -0.0065716235 0 23627900 -0.0065716241 -0.0065716241 -1.8051783e-07 -1.8329888e-06 1.321372e-06 -2.9936681e-08 -0.0065716241 0 23628000 -0.0065716247 -0.0065716247 -1.7671404e-07 -1.796679e-06 1.2952711e-06 -2.8734164e-08 -0.0065716247 0 23628100 -0.0065716254 -0.0065716254 -1.7303727e-07 -1.7612976e-06 1.2698212e-06 -2.7635423e-08 -0.0065716254 0 23628200 -0.006571626 -0.006571626 -1.694822e-07 -1.7268185e-06 1.2450051e-06 -2.6633236e-08 -0.006571626 0 23628300 -0.0065716266 -0.0065716266 -1.6604379e-07 -1.6932166e-06 1.2208061e-06 -2.5720871e-08 -0.0065716266 0 23628400 -0.0065716272 -0.0065716272 -1.6271721e-07 -1.6604674e-06 1.1972078e-06 -2.4891984e-08 -0.0065716272 0 23628500 -0.0065716277 -0.0065716277 -1.5949791e-07 -1.6285472e-06 1.1741942e-06 -2.4140727e-08 -0.0065716277 0 23628600 -0.0065716283 -0.0065716283 -1.5638152e-07 -1.5974329e-06 1.1517499e-06 -2.3461555e-08 -0.0065716283 0 23628700 -0.0065716288 -0.0065716288 -1.5336387e-07 -1.5671021e-06 1.1298598e-06 -2.2849306e-08 -0.0065716288 0 23628800 -0.0065716294 -0.0065716294 -1.5044103e-07 -1.537533e-06 1.1085091e-06 -2.2299175e-08 -0.0065716294 0 23628900 -0.0065716299 -0.0065716299 -1.4760924e-07 -1.5087045e-06 1.0876835e-06 -2.1806666e-08 -0.0065716299 0 23629000 -0.0065716304 -0.0065716304 -1.4486487e-07 -1.4805961e-06 1.0673691e-06 -2.1367538e-08 -0.0065716304 0 23629100 -0.0065716309 -0.0065716309 -1.4220454e-07 -1.4531879e-06 1.0475522e-06 -2.09779e-08 -0.0065716309 0 23629200 -0.0065716314 -0.0065716314 -1.3962495e-07 -1.4264605e-06 1.0282197e-06 -2.0634027e-08 -0.0065716314 0 23629300 -0.0065716319 -0.0065716319 -1.3712301e-07 -1.4003951e-06 1.0093586e-06 -2.0332535e-08 -0.0065716319 0 23629400 -0.0065716324 -0.0065716324 -1.3469572e-07 -1.3749734e-06 9.9095644e-07 -2.0070169e-08 -0.0065716324 0 23629500 -0.0065716329 -0.0065716329 -1.3234026e-07 -1.3501778e-06 9.7300102e-07 -1.9843986e-08 -0.0065716329 0 23629600 -0.0065716334 -0.0065716334 -1.3005392e-07 -1.325991e-06 9.5548042e-07 -1.9651163e-08 -0.0065716334 0 23629700 -0.0065716338 -0.0065716338 -1.278341e-07 -1.3023963e-06 9.383831e-07 -1.9489107e-08 -0.0065716338 0 23629800 -0.0065716343 -0.0065716343 -1.2567832e-07 -1.2793774e-06 9.2169781e-07 -1.9355357e-08 -0.0065716343 0 23629900 -0.0065716347 -0.0065716347 -1.2358423e-07 -1.2569186e-06 9.0541359e-07 -1.9247687e-08 -0.0065716347 0 23630000 -0.0065716351 -0.0065716351 -1.2154957e-07 -1.2350046e-06 8.8951981e-07 -1.9163964e-08 -0.0065716351 0 23630100 -0.0065716356 -0.0065716356 -1.1957217e-07 -1.2136204e-06 8.7400608e-07 -1.9102216e-08 -0.0065716356 0 23630200 -0.006571636 -0.006571636 -1.1764996e-07 -1.1927516e-06 8.5886232e-07 -1.9060588e-08 -0.006571636 0 23630300 -0.0065716364 -0.0065716364 -1.1578097e-07 -1.1723843e-06 8.4407872e-07 -1.903739e-08 -0.0065716364 0 23630400 -0.0065716368 -0.0065716368 -1.139633e-07 -1.1525046e-06 8.2964572e-07 -1.9031006e-08 -0.0065716368 0 23630500 -0.0065716372 -0.0065716372 -1.1219514e-07 -1.1330995e-06 8.1555406e-07 -1.9039986e-08 -0.0065716372 0 23630600 -0.0065716376 -0.0065716376 -1.1047475e-07 -1.114156e-06 8.0179468e-07 -1.9062907e-08 -0.0065716376 0 23630700 -0.006571638 -0.006571638 -1.0880046e-07 -1.0956617e-06 7.883588e-07 -1.9098502e-08 -0.006571638 0 23630800 -0.0065716384 -0.0065716384 -1.0717069e-07 -1.0776043e-06 7.7523787e-07 -1.9145582e-08 -0.0065716384 0 23630900 -0.0065716388 -0.0065716388 -1.0558389e-07 -1.0599722e-06 7.6242358e-07 -1.9203018e-08 -0.0065716388 0 23631000 -0.0065716392 -0.0065716392 -1.0403862e-07 -1.0427539e-06 7.4990782e-07 -1.9269788e-08 -0.0065716392 0 23631100 -0.0065716396 -0.0065716396 -1.0253345e-07 -1.0259382e-06 7.3768274e-07 -1.9344928e-08 -0.0065716396 0 23631200 -0.0065716399 -0.0065716399 -1.0106705e-07 -1.0095143e-06 7.2574068e-07 -1.9427548e-08 -0.0065716399 0 23631300 -0.0065716403 -0.0065716403 -9.9638128e-08 -9.9347173e-07 7.1407419e-07 -1.9516844e-08 -0.0065716403 0 23631400 -0.0065716407 -0.0065716407 -9.8245433e-08 -9.7780032e-07 7.0267605e-07 -1.9612029e-08 -0.0065716407 0 23631500 -0.006571641 -0.006571641 -9.6887762e-08 -9.6249011e-07 6.9153919e-07 -1.9712369e-08 -0.006571641 0 23631600 -0.0065716414 -0.0065716414 -9.5563988e-08 -9.4753151e-07 6.8065679e-07 -1.9817245e-08 -0.0065716414 0 23631700 -0.0065716417 -0.0065716417 -9.4273e-08 -9.3291514e-07 6.7002218e-07 -1.9926045e-08 -0.0065716417 0 23631800 -0.0065716421 -0.0065716421 -9.3013747e-08 -9.1863193e-07 6.5962887e-07 -2.0038188e-08 -0.0065716421 0 23631900 -0.0065716424 -0.0065716424 -9.1785199e-08 -9.0467304e-07 6.4947059e-07 -2.0153155e-08 -0.0065716424 0 23632000 -0.0065716428 -0.0065716428 -9.0586411e-08 -8.910299e-07 6.3954118e-07 -2.027051e-08 -0.0065716428 0 23632100 -0.0065716431 -0.0065716431 -8.9416411e-08 -8.7769417e-07 6.298347e-07 -2.0389763e-08 -0.0065716431 0 23632200 -0.0065716434 -0.0065716434 -8.8274306e-08 -8.6465775e-07 6.2034536e-07 -2.0510527e-08 -0.0065716434 0 23632300 -0.0065716437 -0.0065716437 -8.7159223e-08 -8.5191277e-07 6.1106751e-07 -2.0632408e-08 -0.0065716437 0 23632400 -0.0065716441 -0.0065716441 -8.6070339e-08 -8.394516e-07 6.0199568e-07 -2.0755095e-08 -0.0065716441 0 23632500 -0.0065716444 -0.0065716444 -8.5006826e-08 -8.2726678e-07 5.9312455e-07 -2.0878245e-08 -0.0065716444 0 23632600 -0.0065716447 -0.0065716447 -8.396793e-08 -8.1535111e-07 5.8444891e-07 -2.1001589e-08 -0.0065716447 0 23632700 -0.006571645 -0.006571645 -8.2952889e-08 -8.0369756e-07 5.7596374e-07 -2.1124848e-08 -0.006571645 0 23632800 -0.0065716453 -0.0065716453 -8.1960992e-08 -7.9229932e-07 5.6766413e-07 -2.1247788e-08 -0.0065716453 0 23632900 -0.0065716456 -0.0065716456 -8.0991538e-08 -7.8114976e-07 5.5954532e-07 -2.1370174e-08 -0.0065716456 0 23633000 -0.0065716459 -0.0065716459 -8.004387e-08 -7.7024244e-07 5.5160268e-07 -2.149185e-08 -0.0065716459 0 23633100 -0.0065716462 -0.0065716462 -7.9117327e-08 -7.5957109e-07 5.4383167e-07 -2.1612564e-08 -0.0065716462 0 23633200 -0.0065716465 -0.0065716465 -7.8211298e-08 -7.4912963e-07 5.3622794e-07 -2.1732206e-08 -0.0065716465 0 23633300 -0.0065716468 -0.0065716468 -7.7325178e-08 -7.3891214e-07 5.2878721e-07 -2.1850597e-08 -0.0065716468 0 23633400 -0.0065716471 -0.0065716471 -7.64584e-08 -7.289129e-07 5.2150532e-07 -2.1967623e-08 -0.0065716471 0 23633500 -0.0065716474 -0.0065716474 -7.5610385e-08 -7.1912627e-07 5.1437826e-07 -2.208315e-08 -0.0065716474 0 23633600 -0.0065716477 -0.0065716477 -7.4780622e-08 -7.0954687e-07 5.0740208e-07 -2.2197078e-08 -0.0065716477 0 23633700 -0.006571648 -0.006571648 -7.396857e-08 -7.0016939e-07 5.0057299e-07 -2.2309309e-08 -0.006571648 0 23633800 -0.0065716483 -0.0065716483 -7.3173737e-08 -6.909887e-07 4.9388725e-07 -2.2419755e-08 -0.0065716483 0 23633878 -0.0065716485 -0.0065716485 -7.2565395e-08 -6.8396115e-07 4.8876958e-07 -2.2504616e-08 -0.0065716485 0 Loop time of 44.4825 on 1 procs for 10000 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657156893569 -0.0065716485042 -0.00657164850701 Force two-norm initial, final = 2.478e-05 1.67721e-06 Force max component initial, final = 1.93433e-05 3.7341e-07 Final line search alpha, max atom move = 1 3.7341e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.169 | 40.169 | 40.169 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.32 Output | 0.023752 | 0.023752 | 0.023752 | 0.0 | 0.05 Modify | 0.04729 | 0.04729 | 0.04729 | 0.0 | 0.11 Other | | 3.21 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23633878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23633878 -0.0065735232 -0.0065735232 -0.0025431286 0.0047228185 -0.0047714614 -0.0075807429 -0.0065735232 0 23633900 -0.0065735286 -0.0065735286 -0.00010616535 0.0016549796 -0.00093796139 -0.0010355143 -0.0065735286 0 23634000 -0.0065735318 -0.0065735318 -5.1214869e-07 2.5799775e-07 -8.7076835e-07 -9.2367548e-07 -0.0065735318 0 23634100 -0.0065735345 -0.0065735345 -4.9801019e-07 -3.5126073e-06 2.573175e-06 -5.5459828e-07 -0.0065735345 0 23634200 -0.0065735372 -0.0065735372 -4.8075083e-07 -3.4414744e-06 2.5271446e-06 -5.2792267e-07 -0.0065735372 0 23634300 -0.0065735397 -0.0065735397 -4.6430183e-07 -3.3620664e-06 2.471814e-06 -5.0265308e-07 -0.0065735397 0 23634400 -0.0065735421 -0.0065735421 -4.4863006e-07 -3.2847849e-06 2.4177685e-06 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-8.1567244e-08 -6.468427e-07 4.7815131e-07 -7.6010333e-08 -0.0065736237 0 23643500 -0.0065736241 -0.0065736241 -8.0778274e-08 -6.3863675e-07 4.7192117e-07 -7.5619237e-08 -0.0065736241 0 23643600 -0.0065736245 -0.0065736245 -8.0005443e-08 -6.306004e-07 4.6581999e-07 -7.5235911e-08 -0.0065736245 0 23643700 -0.006573625 -0.006573625 -7.9248277e-08 -6.2272939e-07 4.5984456e-07 -7.4860002e-08 -0.006573625 0 23643800 -0.0065736254 -0.0065736254 -7.8506332e-08 -6.1501955e-07 4.5399176e-07 -7.449121e-08 -0.0065736254 0 23643878 -0.0065736257 -0.0065736257 -7.793791e-08 -6.0911517e-07 4.4950974e-07 -7.4208302e-08 -0.0065736257 0 Loop time of 43.6532 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657352321632 -0.00657362568539 -0.00657362568945 Force two-norm initial, final = 2.72718e-05 2.01576e-06 Force max component initial, final = 2.00024e-05 4.49027e-07 Final line search alpha, max atom move = 1 4.49027e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9026 | 0.9026 | 0.9026 | 0.0 | 2.07 Output | 0.023646 | 0.023646 | 0.023646 | 0.0 | 0.05 Modify | 0.067503 | 0.067503 | 0.067503 | 0.0 | 0.15 Other | | 3.203 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23643878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23643878 -0.0065752922 -0.0065752922 -0.0022363653 0.0054357653 -0.0054324291 -0.0067124321 -0.0065752922 0 23643900 -0.0065752979 -0.0065752979 -9.336327e-05 0.0018125469 -0.0011692236 -0.00092341314 -0.0065752979 0 23644000 -0.0065753008 -0.0065753008 -3.8807463e-07 2.2192861e-06 -2.405838e-06 -9.7767205e-07 -0.0065753008 0 23644100 -0.0065753033 -0.0065753033 -3.7846521e-07 -2.1249969e-06 1.6114731e-06 -6.2187185e-07 -0.0065753033 0 23644200 -0.0065753058 -0.0065753058 -3.6562543e-07 -2.0883009e-06 1.588965e-06 -5.9754043e-07 -0.0065753058 0 23644300 -0.0065753081 -0.0065753081 -3.5340452e-07 -2.0409443e-06 1.5551954e-06 -5.7446471e-07 -0.0065753081 0 23644400 -0.0065753103 -0.0065753103 -3.4177856e-07 -1.9948601e-06 1.5221726e-06 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-0.006575395 -7.5528894e-08 -4.2336364e-07 3.1990011e-07 -1.2312316e-07 -0.006575395 0 23653500 -0.0065753955 -0.0065753955 -7.4938772e-08 -4.1838429e-07 3.1594226e-07 -1.2237429e-07 -0.0065753955 0 23653600 -0.006575396 -0.006575396 -7.4359662e-08 -4.1350523e-07 3.1206465e-07 -1.2163841e-07 -0.006575396 0 23653700 -0.0065753965 -0.0065753965 -7.3791232e-08 -4.0872393e-07 3.0826532e-07 -1.2091509e-07 -0.0065753965 0 23653800 -0.006575397 -0.006575397 -7.3233197e-08 -4.0403797e-07 3.0454234e-07 -1.2020396e-07 -0.006575397 0 23653878 -0.0065753973 -0.0065753973 -7.2804959e-08 -4.0044759e-07 3.016902e-07 -1.1965748e-07 -0.0065753973 0 Loop time of 43.9328 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657529221463 -0.00657539733072 -0.00657539733555 Force two-norm initial, final = 2.74165e-05 2.1978e-06 Force max component initial, final = 1.77084e-05 4.75423e-07 Final line search alpha, max atom move = 1 4.75423e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97795 | 0.97795 | 0.97795 | 0.0 | 2.23 Output | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.05 Modify | 0.047317 | 0.047317 | 0.047317 | 0.0 | 0.11 Other | | 3.188 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23653878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23653878 -0.0065762987 -0.0065762987 -0.001159487 0.0066744958 -0.0058313262 -0.0043216306 -0.0065762987 0 23653900 -0.0065763043 -0.0065763043 -4.8705151e-05 0.0019662907 -0.0014729831 -0.0006394231 -0.0065763043 0 23654000 -0.0065763062 -0.0065763062 -1.983613e-07 4.3546648e-06 -4.2354802e-06 -7.1426848e-07 -0.0065763062 0 23654100 -0.0065763077 -0.0065763077 -1.9626968e-07 -6.1128174e-07 4.5348148e-07 -4.3100878e-07 -0.0065763077 0 23654200 -0.0065763092 -0.0065763092 -1.9071715e-07 -6.1116466e-07 4.5749677e-07 -4.1848356e-07 -0.0065763092 0 23654300 -0.0065763106 -0.0065763106 -1.8542646e-07 -5.9778176e-07 4.4814312e-07 -4.0664074e-07 -0.0065763106 0 23654400 -0.006576312 -0.006576312 -1.803928e-07 -5.8474908e-07 4.3895904e-07 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-0.0065763769 -6.0315773e-08 -1.4558766e-07 9.8762751e-08 -1.3412241e-07 -0.0065763769 0 23663500 -0.0065763774 -0.0065763774 -5.9985967e-08 -1.4415242e-07 9.7610724e-08 -1.3341621e-07 -0.0065763774 0 23663600 -0.0065763778 -0.0065763778 -5.9661055e-08 -1.4274443e-07 9.6481413e-08 -1.3272014e-07 -0.0065763778 0 23663700 -0.0065763783 -0.0065763783 -5.9340907e-08 -1.4136304e-07 9.5374274e-08 -1.3203396e-07 -0.0065763783 0 23663800 -0.0065763787 -0.0065763787 -5.9025417e-08 -1.400076e-07 9.4288758e-08 -1.3135741e-07 -0.0065763787 0 23663878 -0.0065763791 -0.0065763791 -5.8782465e-08 -1.3896793e-07 9.345673e-08 -1.3083619e-07 -0.0065763791 0 Loop time of 43.7437 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657629871571 -0.00657637909232 -0.00657637909686 Force two-norm initial, final = 2.63152e-05 2.13162e-06 Force max component initial, final = 1.76058e-05 4.28257e-07 Final line search alpha, max atom move = 1 4.28257e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.193 | 39.193 | 39.193 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0105 | 1.0105 | 1.0105 | 0.0 | 2.31 Output | 0.0032074 | 0.0032074 | 0.0032074 | 0.0 | 0.01 Modify | 0.030906 | 0.030906 | 0.030906 | 0.0 | 0.07 Other | | 3.507 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23663878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23663878 -0.0065765404 -0.0065765404 -0.00021210487 0.0060223289 -0.006028058 -0.00063058552 -0.0065765404 0 23663900 -0.0065765446 -0.0065765446 -9.4788135e-06 0.0016870327 -0.001622722 -9.2747122e-05 -0.0065765446 0 23664000 -0.0065765454 -0.0065765454 -6.304434e-08 4.7318367e-06 -4.6829542e-06 -2.3801552e-07 -0.0065765454 0 23664100 -0.006576546 -0.006576546 -6.4987747e-08 8.2858076e-08 -1.2776429e-07 -1.5005702e-07 -0.006576546 0 23664200 -0.0065765465 -0.0065765465 -6.4493493e-08 6.8675514e-08 -1.1341675e-07 -1.4873925e-07 -0.0065765465 0 23664300 -0.006576547 -0.006576547 -6.4005949e-08 6.7398051e-08 -1.1179251e-07 -1.4762339e-07 -0.006576547 0 23664400 -0.0065765475 -0.0065765475 -6.353137e-08 6.6186553e-08 -1.1024302e-07 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-4.9815645e-08 3.3078142e-08 -6.7459338e-08 -1.1506574e-07 -0.0065765673 0 23669000 -0.0065765677 -0.0065765677 -4.960811e-08 3.265767e-08 -6.6894983e-08 -1.1458702e-07 -0.0065765677 0 23669100 -0.0065765681 -0.0065765681 -4.9403076e-08 3.2245891e-08 -6.6341176e-08 -1.1411394e-07 -0.0065765681 0 23669200 -0.0065765685 -0.0065765685 -4.9200465e-08 3.1842606e-08 -6.5797611e-08 -1.1364639e-07 -0.0065765685 0 23669300 -0.0065765689 -0.0065765689 -4.9000221e-08 3.1447592e-08 -6.5264054e-08 -1.131842e-07 -0.0065765689 0 23669400 -0.0065765692 -0.0065765692 -4.880229e-08 3.1060635e-08 -6.4740234e-08 -1.1272727e-07 -0.0065765692 0 23669500 -0.0065765696 -0.0065765696 -4.8606618e-08 3.0681537e-08 -6.4225924e-08 -1.1227547e-07 -0.0065765696 0 23669600 -0.00657657 -0.00657657 -4.8413155e-08 3.0310089e-08 -6.372087e-08 -1.1182868e-07 -0.00657657 0 23669700 -0.0065765704 -0.0065765704 -4.8221848e-08 2.9946114e-08 -6.3224856e-08 -1.113868e-07 -0.0065765704 0 23669800 -0.0065765708 -0.0065765708 -4.8032655e-08 2.9589395e-08 -6.2737656e-08 -1.1094971e-07 -0.0065765708 0 23669900 -0.0065765712 -0.0065765712 -4.7845523e-08 2.9239783e-08 -6.2259051e-08 -1.105173e-07 -0.0065765712 0 23670000 -0.0065765715 -0.0065765715 -4.7660408e-08 2.8897084e-08 -6.1788819e-08 -1.1008949e-07 -0.0065765715 0 23670100 -0.0065765719 -0.0065765719 -4.7477269e-08 2.8561127e-08 -6.1326767e-08 -1.0966617e-07 -0.0065765719 0 23670200 -0.0065765723 -0.0065765723 -4.729606e-08 2.8231751e-08 -6.0872687e-08 -1.0924724e-07 -0.0065765723 0 23670300 -0.0065765727 -0.0065765727 -4.7116747e-08 2.7908778e-08 -6.04264e-08 -1.0883262e-07 -0.0065765727 0 23670400 -0.006576573 -0.006576573 -4.6939279e-08 2.7592073e-08 -5.9987696e-08 -1.0842221e-07 -0.006576573 0 23670500 -0.0065765734 -0.0065765734 -4.6763637e-08 2.7281449e-08 -5.9556408e-08 -1.0801595e-07 -0.0065765734 0 23670600 -0.0065765738 -0.0065765738 -4.6589765e-08 2.6976782e-08 -5.9132348e-08 -1.0761373e-07 -0.0065765738 0 23670700 -0.0065765741 -0.0065765741 -4.6417635e-08 2.6677914e-08 -5.8715348e-08 -1.0721547e-07 -0.0065765741 0 23670800 -0.0065765745 -0.0065765745 -4.6247225e-08 2.6384705e-08 -5.8305251e-08 -1.0682113e-07 -0.0065765745 0 23670900 -0.0065765749 -0.0065765749 -4.6078481e-08 2.6097017e-08 -5.7901873e-08 -1.0643059e-07 -0.0065765749 0 23671000 -0.0065765752 -0.0065765752 -4.5911383e-08 2.5814723e-08 -5.7505064e-08 -1.0604381e-07 -0.0065765752 0 23671100 -0.0065765756 -0.0065765756 -4.5745895e-08 2.553768e-08 -5.7114672e-08 -1.0566069e-07 -0.0065765756 0 23671200 -0.0065765759 -0.0065765759 -4.5581995e-08 2.5265765e-08 -5.673055e-08 -1.052812e-07 -0.0065765759 0 23671300 -0.0065765763 -0.0065765763 -4.5419642e-08 2.4998859e-08 -5.6352541e-08 -1.0490525e-07 -0.0065765763 0 23671400 -0.0065765767 -0.0065765767 -4.5258817e-08 2.4736835e-08 -5.598051e-08 -1.0453277e-07 -0.0065765767 0 23671500 -0.006576577 -0.006576577 -4.5099491e-08 2.4479575e-08 -5.5614318e-08 -1.0416373e-07 -0.006576577 0 23671600 -0.0065765774 -0.0065765774 -4.4941632e-08 2.4226961e-08 -5.5253833e-08 -1.0379802e-07 -0.0065765774 0 23671700 -0.0065765777 -0.0065765777 -4.4785207e-08 2.3978914e-08 -5.4898913e-08 -1.0343562e-07 -0.0065765777 0 23671800 -0.0065765781 -0.0065765781 -4.463022e-08 2.3735282e-08 -5.4549457e-08 -1.0307648e-07 -0.0065765781 0 23671900 -0.0065765784 -0.0065765784 -4.4476613e-08 2.3495992e-08 -5.4205309e-08 -1.0272052e-07 -0.0065765784 0 23672000 -0.0065765788 -0.0065765788 -4.4324381e-08 2.326092e-08 -5.3866372e-08 -1.0236769e-07 -0.0065765788 0 23672100 -0.0065765791 -0.0065765791 -4.4173497e-08 2.3029974e-08 -5.3532518e-08 -1.0201795e-07 -0.0065765791 0 23672200 -0.0065765795 -0.0065765795 -4.4023938e-08 2.2803064e-08 -5.320364e-08 -1.0167124e-07 -0.0065765795 0 23672300 -0.0065765798 -0.0065765798 -4.387569e-08 2.2580084e-08 -5.2879623e-08 -1.0132753e-07 -0.0065765798 0 23672400 -0.0065765802 -0.0065765802 -4.3728703e-08 2.2360956e-08 -5.2560352e-08 -1.0098671e-07 -0.0065765802 0 23672500 -0.0065765805 -0.0065765805 -4.3582984e-08 2.2145585e-08 -5.2245737e-08 -1.006488e-07 -0.0065765805 0 23672600 -0.0065765809 -0.0065765809 -4.3438509e-08 2.1933881e-08 -5.1935671e-08 -1.0031374e-07 -0.0065765809 0 23672700 -0.0065765812 -0.0065765812 -4.3295258e-08 2.1725754e-08 -5.1630045e-08 -9.9981482e-08 -0.0065765812 0 23672800 -0.0065765815 -0.0065765815 -4.3153207e-08 2.1521131e-08 -5.1328778e-08 -9.9651974e-08 -0.0065765815 0 23672900 -0.0065765819 -0.0065765819 -4.3012331e-08 2.1319937e-08 -5.1031758e-08 -9.9325173e-08 -0.0065765819 0 23673000 -0.0065765822 -0.0065765822 -4.2872622e-08 2.1122085e-08 -5.0738906e-08 -9.9001044e-08 -0.0065765822 0 23673100 -0.0065765826 -0.0065765826 -4.2734063e-08 2.0927492e-08 -5.0450128e-08 -9.8679552e-08 -0.0065765826 0 23673200 -0.0065765829 -0.0065765829 -4.2596635e-08 2.0736099e-08 -5.0165343e-08 -9.8360661e-08 -0.0065765829 0 23673300 -0.0065765832 -0.0065765832 -4.2460312e-08 2.0547829e-08 -4.9884459e-08 -9.8044307e-08 -0.0065765832 0 23673400 -0.0065765836 -0.0065765836 -4.2325088e-08 2.036261e-08 -4.96074e-08 -9.7730475e-08 -0.0065765836 0 23673500 -0.0065765839 -0.0065765839 -4.2190948e-08 2.018037e-08 -4.9334086e-08 -9.7419127e-08 -0.0065765839 0 23673600 -0.0065765842 -0.0065765842 -4.2057857e-08 2.0001056e-08 -4.9064416e-08 -9.7110211e-08 -0.0065765842 0 23673700 -0.0065765846 -0.0065765846 -4.1925819e-08 1.9824595e-08 -4.8798347e-08 -9.6803705e-08 -0.0065765846 0 23673800 -0.0065765849 -0.0065765849 -4.1794826e-08 1.9650906e-08 -4.8535791e-08 -9.6499594e-08 -0.0065765849 0 23673878 -0.0065765852 -0.0065765852 -4.1693346e-08 1.9517342e-08 -4.833338e-08 -9.6264002e-08 -0.0065765852 0 Loop time of 43.9382 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657654035807 -0.00657658515501 -0.0065765851583 Force two-norm initial, final = 2.26512e-05 1.81396e-06 Force max component initial, final = 1.58994e-05 3.28833e-07 Final line search alpha, max atom move = 1 3.28833e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.269 | 39.269 | 39.269 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2159 | 1.2159 | 1.2159 | 0.0 | 2.77 Output | 0.0033422 | 0.0033422 | 0.0033422 | 0.0 | 0.01 Modify | 0.010612 | 0.010612 | 0.010612 | 0.0 | 0.02 Other | | 3.439 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23673878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23673878 -0.0065753913 -0.0065753913 0.0015565112 0.0057909689 -0.0058131406 0.0046917053 -0.0065753913 0 23673900 -0.0065753961 -0.0065753961 6.3615172e-05 0.001356735 -0.0018061951 0.00064030562 -0.0065753961 0 23674000 -0.0065753973 -0.0065753973 -8.0251683e-08 3.4509368e-06 -3.5544914e-06 -1.3720039e-07 -0.0065753973 0 23674100 -0.0065753982 -0.0065753982 -7.7868014e-08 -7.3916223e-07 8.1184532e-07 -3.0628714e-07 -0.0065753982 0 23674200 -0.006575399 -0.006575399 -7.419236e-08 -7.2751621e-07 7.9852641e-07 -2.9358728e-07 -0.006575399 0 23674300 -0.0065753997 -0.0065753997 -7.0758371e-08 -7.0478607e-07 7.7430835e-07 -2.817974e-07 -0.0065753997 0 23674400 -0.0065754005 -0.0065754005 -6.7553707e-08 -6.8278732e-07 7.5079122e-07 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-0.0065754275 -2.3001791e-08 -4.0167283e-08 2.9175896e-08 -5.8013985e-08 -0.0065754275 0 23683500 -0.0065754276 -0.0065754276 -2.2984327e-08 -3.8708065e-08 2.7481555e-08 -5.772647e-08 -0.0065754276 0 23683600 -0.0065754278 -0.0065754278 -2.2966919e-08 -3.7286822e-08 2.5831682e-08 -5.7445617e-08 -0.0065754278 0 23683700 -0.006575428 -0.006575428 -2.2949541e-08 -3.5902453e-08 2.4225028e-08 -5.7171198e-08 -0.006575428 0 23683800 -0.0065754282 -0.0065754282 -2.2932188e-08 -3.4553948e-08 2.2660366e-08 -5.6902983e-08 -0.0065754282 0 23683878 -0.0065754283 -0.0065754283 -2.2918653e-08 -3.3526341e-08 2.1468325e-08 -5.6697942e-08 -0.0065754283 0 Loop time of 43.8135 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657539125104 -0.00657542833944 -0.00657542834129 Force two-norm initial, final = 2.51162e-05 1.35906e-06 Force max component initial, final = 1.53323e-05 2.41605e-07 Final line search alpha, max atom move = 1 2.41605e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1697 | 1.1697 | 1.1697 | 0.0 | 2.67 Output | 0.0032299 | 0.0032299 | 0.0032299 | 0.0 | 0.01 Modify | 0.010403 | 0.010403 | 0.010403 | 0.0 | 0.02 Other | | 3.155 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23683878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23683878 -0.0065728884 -0.0065728884 0.0032529216 0.0046501 -0.0057341018 0.010842767 -0.0065728884 0 23683900 -0.0065728971 -0.0065728971 0.00013387989 0.00082338073 -0.001958427 0.0015366859 -0.0065728971 0 23684000 -0.0065729019 -0.0065729019 -2.7947992e-07 3.1424273e-07 1.2645832e-07 -1.2791408e-06 -0.0065729019 0 23684100 -0.006572906 -0.006572906 -2.5900877e-07 -2.963497e-06 3.9350751e-06 -1.7486044e-06 -0.006572906 0 23684200 -0.0065729099 -0.0065729099 -2.3895328e-07 -2.8804564e-06 3.8312298e-06 -1.6676332e-06 -0.0065729099 0 23684300 -0.0065729136 -0.0065729136 -2.2033429e-07 -2.7910057e-06 3.7212872e-06 -1.5912844e-06 -0.0065729136 0 23684400 -0.0065729171 -0.0065729171 -2.0305249e-07 -2.7048204e-06 3.6148328e-06 -1.5191699e-06 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1.7171682e-06 -5.1922915e-07 -0.0065729674 0 23687200 -0.0065729683 -0.0065729683 -1.120283e-08 -1.2045107e-06 1.6730027e-06 -5.0210053e-07 -0.0065729683 0 23687300 -0.0065729692 -0.0065729692 -9.4796164e-09 -1.1728602e-06 1.6301545e-06 -4.8573321e-07 -0.0065729692 0 23687400 -0.0065729701 -0.0065729701 -7.9043669e-09 -1.1422068e-06 1.5885808e-06 -4.7008705e-07 -0.0065729701 0 23687500 -0.0065729709 -0.0065729709 -6.4663358e-09 -1.1125149e-06 1.5482402e-06 -4.5512428e-07 -0.0065729709 0 23687600 -0.0065729717 -0.0065729717 -5.1555329e-09 -1.08375e-06 1.5090927e-06 -4.4080935e-07 -0.0065729717 0 23687700 -0.0065729725 -0.0065729725 -3.9626544e-09 -1.0558792e-06 1.4711e-06 -4.2710877e-07 -0.0065729725 0 23687800 -0.0065729732 -0.0065729732 -2.8790529e-09 -1.0288708e-06 1.4342246e-06 -4.13991e-07 -0.0065729732 0 23687900 -0.0065729739 -0.0065729739 -1.8966852e-09 -1.0026944e-06 1.3984306e-06 -4.0142631e-07 -0.0065729739 0 23688000 -0.0065729746 -0.0065729746 -1.0080661e-09 -9.7732083e-07 1.3636833e-06 -3.893867e-07 -0.0065729746 0 23688100 -0.0065729753 -0.0065729753 -2.06244e-10 -9.5272207e-07 1.3299491e-06 -3.7784575e-07 -0.0065729753 0 23688200 -0.0065729759 -0.0065729759 5.1527141e-10 -9.2887115e-07 1.2971955e-06 -3.6677854e-07 -0.0065729759 0 23688300 -0.0065729766 -0.0065729766 1.1624881e-09 -9.0574217e-07 1.2653912e-06 -3.5616159e-07 -0.0065729766 0 23688400 -0.0065729772 -0.0065729772 1.7410015e-09 -8.8331023e-07 1.234506e-06 -3.4597273e-07 -0.0065729772 0 23688500 -0.0065729778 -0.0065729778 2.2560182e-09 -8.6155139e-07 1.2045105e-06 -3.3619101e-07 -0.0065729778 0 23688600 -0.0065729783 -0.0065729783 2.7123772e-09 -8.4044264e-07 1.1753764e-06 -3.2679667e-07 -0.0065729783 0 23688700 -0.0065729789 -0.0065729789 3.1145843e-09 -8.1996181e-07 1.1470766e-06 -3.1777103e-07 -0.0065729789 0 23688800 -0.0065729794 -0.0065729794 3.4668032e-09 -8.0008764e-07 1.1195845e-06 -3.0909646e-07 -0.0065729794 0 23688900 -0.0065729799 -0.0065729799 3.7729254e-09 -7.807996e-07 1.0928747e-06 -3.007563e-07 -0.0065729799 0 23689000 -0.0065729804 -0.0065729804 4.0365627e-09 -7.62078e-07 1.0669224e-06 -2.9273476e-07 -0.0065729804 0 23689100 -0.0065729809 -0.0065729809 4.2610666e-09 -7.4390383e-07 1.041704e-06 -2.8501694e-07 -0.0065729809 0 23689200 -0.0065729814 -0.0065729814 4.4495512e-09 -7.2625882e-07 1.0171962e-06 -2.7758873e-07 -0.0065729814 0 23689300 -0.0065729818 -0.0065729818 4.6049137e-09 -7.0912537e-07 9.933769e-07 -2.7043679e-07 -0.0065729818 0 23689400 -0.0065729823 -0.0065729823 4.7298408e-09 -6.9248655e-07 9.7022454e-07 -2.6354847e-07 -0.0065729823 0 23689500 -0.0065729827 -0.0065729827 4.8268313e-09 -6.76326e-07 9.4771831e-07 -2.5691181e-07 -0.0065729827 0 23689600 -0.0065729831 -0.0065729831 4.8981933e-09 -6.6062803e-07 9.2583806e-07 -2.5051545e-07 -0.0065729831 0 23689700 -0.0065729835 -0.0065729835 4.9460797e-09 -6.4537749e-07 9.0456439e-07 -2.4434866e-07 -0.0065729835 0 23689800 -0.0065729839 -0.0065729839 4.9724874e-09 -6.3055976e-07 8.8387848e-07 -2.3840125e-07 -0.0065729839 0 23689900 -0.0065729843 -0.0065729843 4.979265e-09 -6.1616078e-07 8.6376215e-07 -2.3266357e-07 -0.0065729843 0 23690000 -0.0065729847 -0.0065729847 4.9681325e-09 -6.0216698e-07 8.4419781e-07 -2.2712643e-07 -0.0065729847 0 23690100 -0.0065729851 -0.0065729851 4.9406718e-09 -5.885653e-07 8.2516848e-07 -2.2178117e-07 -0.0065729851 0 23690200 -0.0065729854 -0.0065729854 4.8983688e-09 -5.7534311e-07 8.066577e-07 -2.1661949e-07 -0.0065729854 0 23690300 -0.0065729858 -0.0065729858 4.8425903e-09 -5.6248826e-07 7.886496e-07 -2.1163357e-07 -0.0065729858 0 23690400 -0.0065729861 -0.0065729861 4.7745921e-09 -5.4998903e-07 7.7112879e-07 -2.0681598e-07 -0.0065729861 0 23690500 -0.0065729865 -0.0065729865 4.6955615e-09 -5.3783409e-07 7.540804e-07 -2.0215962e-07 -0.0065729865 0 23690600 -0.0065729868 -0.0065729868 4.6065616e-09 -5.2601255e-07 7.3749002e-07 -1.9765778e-07 -0.0065729868 0 23690700 -0.0065729871 -0.0065729871 4.5086171e-09 -5.1451387e-07 7.2134377e-07 -1.9330405e-07 -0.0065729871 0 23690800 -0.0065729874 -0.0065729874 4.4026506e-09 -5.0332789e-07 7.056282e-07 -1.8909236e-07 -0.0065729874 0 23690900 -0.0065729878 -0.0065729878 4.2895238e-09 -4.9244477e-07 6.9033025e-07 -1.8501691e-07 -0.0065729878 0 23691000 -0.0065729881 -0.0065729881 4.1700138e-09 -4.818551e-07 6.7543735e-07 -1.810722e-07 -0.0065729881 0 23691100 -0.0065729884 -0.0065729884 4.044874e-09 -4.715497e-07 6.6093729e-07 -1.7725297e-07 -0.0065729884 0 23691200 -0.0065729886 -0.0065729886 3.9147699e-09 -4.6151976e-07 6.468183e-07 -1.7355423e-07 -0.0065729886 0 23691300 -0.0065729889 -0.0065729889 3.7803262e-09 -4.5175676e-07 6.3306896e-07 -1.6997122e-07 -0.0065729889 0 23691400 -0.0065729892 -0.0065729892 3.6421207e-09 -4.4225247e-07 6.1967823e-07 -1.664994e-07 -0.0065729892 0 23691500 -0.0065729895 -0.0065729895 3.5006839e-09 -4.3299893e-07 6.0663543e-07 -1.6313444e-07 -0.0065729895 0 23691600 -0.0065729897 -0.0065729897 3.3564998e-09 -4.2398848e-07 5.9393019e-07 -1.5987222e-07 -0.0065729897 0 23691700 -0.00657299 -0.00657299 3.2100179e-09 -4.152137e-07 5.8155254e-07 -1.5670879e-07 -0.00657299 0 23691800 -0.0065729903 -0.0065729903 3.0616562e-09 -4.0666741e-07 5.6949276e-07 -1.5364039e-07 -0.0065729903 0 23691900 -0.0065729905 -0.0065729905 2.9117855e-09 -3.9834269e-07 5.577415e-07 -1.5066345e-07 -0.0065729905 0 23692000 -0.0065729908 -0.0065729908 2.7607541e-09 -3.9023286e-07 5.4628966e-07 -1.4777453e-07 -0.0065729908 0 23692100 -0.006572991 -0.006572991 2.6088826e-09 -3.8233145e-07 5.3512846e-07 -1.4497036e-07 -0.006572991 0 23692200 -0.0065729913 -0.0065729913 2.456459e-09 -3.746322e-07 5.2424939e-07 -1.4224781e-07 -0.0065729913 0 23692300 -0.0065729915 -0.0065729915 2.303761e-09 -3.6712906e-07 5.1364423e-07 -1.3960389e-07 -0.0065729915 0 23692400 -0.0065729917 -0.0065729917 2.1510146e-09 -3.598162e-07 5.0330499e-07 -1.3703575e-07 -0.0065729917 0 23692500 -0.006572992 -0.006572992 1.998457e-09 -3.5268795e-07 4.9322394e-07 -1.3454062e-07 -0.006572992 0 23692600 -0.0065729922 -0.0065729922 1.8462781e-09 -3.4573886e-07 4.8339362e-07 -1.3211593e-07 -0.0065729922 0 23692700 -0.0065729924 -0.0065729924 1.6946591e-09 -3.3896366e-07 4.7380678e-07 -1.2975914e-07 -0.0065729924 0 23692800 -0.0065729926 -0.0065729926 1.5437862e-09 -3.3235719e-07 4.6445641e-07 -1.2746786e-07 -0.0065729926 0 23692900 -0.0065729928 -0.0065729928 1.3937807e-09 -3.2591457e-07 4.5533571e-07 -1.252398e-07 -0.0065729928 0 23693000 -0.006572993 -0.006572993 1.2447877e-09 -3.1963098e-07 4.464381e-07 -1.2307276e-07 -0.006572993 0 23693100 -0.0065729933 -0.0065729933 1.0969457e-09 -3.1350177e-07 4.3775722e-07 -1.2096461e-07 -0.0065729933 0 23693200 -0.0065729935 -0.0065729935 9.5034014e-10 -3.0752251e-07 4.2928688e-07 -1.1891335e-07 -0.0065729935 0 23693300 -0.0065729937 -0.0065729937 8.0508029e-10 -3.0168884e-07 4.2102111e-07 -1.1691704e-07 -0.0065729937 0 23693400 -0.0065729939 -0.0065729939 6.6124764e-10 -2.9599656e-07 4.1295411e-07 -1.1497381e-07 -0.0065729939 0 23693500 -0.0065729941 -0.0065729941 5.1892871e-10 -2.9044162e-07 4.0508027e-07 -1.1308186e-07 -0.0065729941 0 23693600 -0.0065729942 -0.0065729942 3.7818086e-10 -2.8502009e-07 3.9739415e-07 -1.1123952e-07 -0.0065729942 0 23693700 -0.0065729944 -0.0065729944 2.3906971e-10 -2.7972816e-07 3.8989047e-07 -1.094451e-07 -0.0065729944 0 23693800 -0.0065729946 -0.0065729946 1.0163974e-10 -2.7456215e-07 3.8256414e-07 -1.0769707e-07 -0.0065729946 0 23693878 -0.0065729948 -0.0065729948 -4.3564963e-12 -2.7061779e-07 3.7696951e-07 -1.063648e-07 -0.0065729948 0 Loop time of 43.8649 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657288838909 -0.00657299476902 -0.00657299477088 Force two-norm initial, final = 3.5265e-05 1.36121e-06 Force max component initial, final = 2.86006e-05 2.1713e-07 Final line search alpha, max atom move = 1 2.1713e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.598 | 39.598 | 39.598 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0878 | 1.0878 | 1.0878 | 0.0 | 2.48 Output | 0.0033834 | 0.0033834 | 0.0033834 | 0.0 | 0.01 Modify | 0.030807 | 0.030807 | 0.030807 | 0.0 | 0.07 Other | | 3.145 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23693878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23693878 -0.006568688 -0.006568688 0.0055901597 0.003854486 -0.0044511151 0.017367108 -0.006568688 0 23693900 -0.0065687044 -0.0065687044 0.00023151698 0.00022518211 -0.0019331715 0.0024025403 -0.0065687044 0 23694000 -0.0065687167 -0.0065687167 -5.518552e-07 -3.3875911e-06 6.2029115e-06 -4.470886e-06 -0.0065687167 0 23694100 -0.0065687278 -0.0065687278 -5.0077007e-07 -5.4258933e-06 9.0654555e-06 -5.1418725e-06 -0.0065687278 0 23694200 -0.0065687383 -0.0065687383 -4.5226521e-07 -5.252143e-06 8.8011442e-06 -4.9057968e-06 -0.0065687383 0 23694300 -0.0065687482 -0.0065687482 -4.0756467e-07 -5.0788243e-06 8.5391516e-06 -4.6830213e-06 -0.0065687482 0 23694400 -0.0065687576 -0.0065687576 -3.6638314e-07 -4.9125671e-06 8.2862105e-06 -4.4727928e-06 -0.0065687576 0 23694500 -0.0065687665 -0.0065687665 -3.2845671e-07 -4.7530494e-06 8.0419944e-06 -4.2743152e-06 -0.0065687665 0 23694600 -0.0065687749 -0.0065687749 -2.9354116e-07 -4.5999489e-06 7.8061725e-06 -4.0868471e-06 -0.0065687749 0 23694700 -0.0065687829 -0.0065687829 -2.614104e-07 -4.4529611e-06 7.5784278e-06 -3.9096979e-06 -0.0065687829 0 23694800 -0.0065687904 -0.0065687904 -2.3185514e-07 -4.3117982e-06 7.3584563e-06 -3.7422235e-06 -0.0065687904 0 23694900 -0.0065687976 -0.0065687976 -2.0468166e-07 -4.1761882e-06 7.1459664e-06 -3.5838231e-06 -0.0065687976 0 23695000 -0.0065688044 -0.0065688044 -1.7971059e-07 -4.0458738e-06 6.9406784e-06 -3.4339364e-06 -0.0065688044 0 23695100 -0.0065688108 -0.0065688108 -1.5677592e-07 -3.9206113e-06 6.7423241e-06 -3.2920405e-06 -0.0065688108 0 23695200 -0.006568817 -0.006568817 -1.3572392e-07 -3.8001701e-06 6.5506459e-06 -3.1576475e-06 -0.006568817 0 23695300 -0.0065688228 -0.0065688228 -1.1641228e-07 -3.684332e-06 6.3653967e-06 -3.0303016e-06 -0.0065688228 0 23695400 -0.0065688283 -0.0065688283 -9.8709254e-08 -3.5728899e-06 6.1863394e-06 -2.9095773e-06 -0.0065688283 0 23695500 -0.0065688336 -0.0065688336 -8.2492834e-08 -3.4656477e-06 6.0132462e-06 -2.795077e-06 -0.0065688336 0 23695600 -0.0065688386 -0.0065688386 -6.7650073e-08 -3.3624193e-06 5.8458984e-06 -2.6864294e-06 -0.0065688386 0 23695700 -0.0065688434 -0.0065688434 -5.4076407e-08 -3.2630281e-06 5.684086e-06 -2.5832871e-06 -0.0065688434 0 23695800 -0.006568848 -0.006568848 -4.1675013e-08 -3.1673067e-06 5.5276073e-06 -2.4853256e-06 -0.006568848 0 23695900 -0.0065688524 -0.0065688524 -3.0356241e-08 -3.075096e-06 5.3762685e-06 -2.3922412e-06 -0.0065688524 0 23696000 -0.0065688565 -0.0065688565 -2.0037099e-08 -2.9862447e-06 5.2298834e-06 -2.3037499e-06 -0.0065688565 0 23696100 -0.0065688605 -0.0065688605 -1.0640747e-08 -2.9006095e-06 5.0882731e-06 -2.2195859e-06 -0.0065688605 0 23696200 -0.0065688643 -0.0065688643 -2.0960497e-09 -2.8180536e-06 4.9512656e-06 -2.1395002e-06 -0.0065688643 0 23696300 -0.0065688679 -0.0065688679 5.6628491e-09 -2.7384473e-06 4.8186958e-06 -2.0632599e-06 -0.0065688679 0 23696400 -0.0065688714 -0.0065688714 1.2696918e-08 -2.6616671e-06 4.6904047e-06 -1.9906468e-06 -0.0065688714 0 23696500 -0.0065688748 -0.0065688748 1.9062603e-08 -2.5875954e-06 4.5662396e-06 -1.9214563e-06 -0.0065688748 0 23696600 -0.006568878 -0.006568878 2.4812124e-08 -2.5161204e-06 4.4460535e-06 -1.8554968e-06 -0.006568878 0 23696700 -0.006568881 -0.006568881 2.9993857e-08 -2.4471353e-06 4.3297054e-06 -1.7925885e-06 -0.006568881 0 23696800 -0.006568884 -0.006568884 3.4652557e-08 -2.3805387e-06 4.2170593e-06 -1.7325629e-06 -0.006568884 0 23696900 -0.0065688868 -0.0065688868 3.8829628e-08 -2.3162338e-06 4.1079846e-06 -1.6752619e-06 -0.0065688868 0 23697000 -0.0065688895 -0.0065688895 4.2563408e-08 -2.2541283e-06 4.0023555e-06 -1.620537e-06 -0.0065688895 0 23697100 -0.0065688921 -0.0065688921 4.5889358e-08 -2.1941342e-06 3.9000512e-06 -1.568249e-06 -0.0065688921 0 23697200 -0.0065688946 -0.0065688946 4.8840296e-08 -2.1361675e-06 3.8009553e-06 -1.5182669e-06 -0.0065688946 0 23697300 -0.006568897 -0.006568897 5.1446575e-08 -2.0801481e-06 3.7049558e-06 -1.470468e-06 -0.006568897 0 23697400 -0.0065688993 -0.0065688993 5.3736283e-08 -2.0259996e-06 3.611945e-06 -1.4247366e-06 -0.0065688993 0 23697500 -0.0065689016 -0.0065689016 5.5735381e-08 -1.9736487e-06 3.521819e-06 -1.3809641e-06 -0.0065689016 0 23697600 -0.0065689037 -0.0065689037 5.7467892e-08 -1.9230259e-06 3.4344782e-06 -1.3390486e-06 -0.0065689037 0 23697700 -0.0065689058 -0.0065689058 5.8956023e-08 -1.8740643e-06 3.3498262e-06 -1.2988939e-06 -0.0065689058 0 23697800 -0.0065689078 -0.0065689078 6.02203e-08 -1.8267003e-06 3.2677707e-06 -1.2604095e-06 -0.0065689078 0 23697900 -0.0065689098 -0.0065689098 6.1279702e-08 -1.7808729e-06 3.1882224e-06 -1.2235104e-06 -0.0065689098 0 23698000 -0.0065689116 -0.0065689116 6.2151754e-08 -1.7365238e-06 3.1110956e-06 -1.1881165e-06 -0.0065689116 0 23698100 -0.0065689134 -0.0065689134 6.2852677e-08 -1.6935972e-06 3.0363075e-06 -1.1541523e-06 -0.0065689134 0 23698200 -0.0065689152 -0.0065689152 6.3397429e-08 -1.6520399e-06 2.9637787e-06 -1.1215465e-06 -0.0065689152 0 23698300 -0.0065689169 -0.0065689169 6.379983e-08 -1.6118007e-06 2.8934323e-06 -1.0902321e-06 -0.0065689169 0 23698400 -0.0065689185 -0.0065689185 6.4072654e-08 -1.5728306e-06 2.8251945e-06 -1.0601459e-06 -0.0065689185 0 23698500 -0.0065689201 -0.0065689201 6.4227663e-08 -1.535083e-06 2.7589941e-06 -1.0312282e-06 -0.0065689201 0 23698600 -0.0065689217 -0.0065689217 6.427574e-08 -1.4985128e-06 2.6947626e-06 -1.0034226e-06 -0.0065689217 0 23698700 -0.0065689232 -0.0065689232 6.4226919e-08 -1.4630771e-06 2.6324338e-06 -9.7667589e-07 -0.0065689232 0 23698800 -0.0065689246 -0.0065689246 6.4090424e-08 -1.4287348e-06 2.571944e-06 -9.5093795e-07 -0.0065689246 0 23698900 -0.006568926 -0.006568926 6.3874805e-08 -1.3954462e-06 2.5132319e-06 -9.2616128e-07 -0.006568926 0 23699000 -0.0065689274 -0.0065689274 6.3587904e-08 -1.3631735e-06 2.4562382e-06 -9.0230101e-07 -0.0065689274 0 23699100 -0.0065689287 -0.0065689287 6.3236962e-08 -1.3318803e-06 2.4009059e-06 -8.7931473e-07 -0.0065689287 0 23699200 -0.00656893 -0.00656893 6.2828649e-08 -1.3015318e-06 2.3471801e-06 -8.5716232e-07 -0.00656893 0 23699300 -0.0065689312 -0.0065689312 6.2369091e-08 -1.2720945e-06 2.2950076e-06 -8.3580581e-07 -0.0065689312 0 23699400 -0.0065689325 -0.0065689325 6.1863924e-08 -1.2435364e-06 2.2443374e-06 -8.1520928e-07 -0.0065689325 0 23699500 -0.0065689336 -0.0065689336 6.1318331e-08 -1.2158265e-06 2.1951202e-06 -7.9533869e-07 -0.0065689336 0 23699600 -0.0065689348 -0.0065689348 6.0737091e-08 -1.1889352e-06 2.1473083e-06 -7.7616179e-07 -0.0065689348 0 23699700 -0.0065689359 -0.0065689359 6.0124574e-08 -1.1628342e-06 2.100856e-06 -7.5764804e-07 -0.0065689359 0 23699800 -0.006568937 -0.006568937 5.9484786e-08 -1.1374961e-06 2.0557189e-06 -7.3976848e-07 -0.006568937 0 23699900 -0.0065689381 -0.0065689381 5.8821425e-08 -1.1128946e-06 2.0118545e-06 -7.2249561e-07 -0.0065689381 0 23700000 -0.0065689391 -0.0065689391 5.813784e-08 -1.0890045e-06 1.9692214e-06 -7.058034e-07 -0.0065689391 0 23700100 -0.0065689401 -0.0065689401 5.7437138e-08 -1.0658016e-06 1.9277801e-06 -6.896671e-07 -0.0065689401 0 23700200 -0.0065689411 -0.0065689411 5.6722134e-08 -1.0432625e-06 1.8874921e-06 -6.7406323e-07 -0.0065689411 0 23700300 -0.0065689421 -0.0065689421 5.5995419e-08 -1.0213648e-06 1.8483206e-06 -6.5896946e-07 -0.0065689421 0 23700400 -0.006568943 -0.006568943 5.5259349e-08 -1.000087e-06 1.8102297e-06 -6.443646e-07 -0.006568943 0 23700500 -0.0065689439 -0.0065689439 5.4516058e-08 -9.7940827e-07 1.773185e-06 -6.3022852e-07 -0.0065689439 0 23700600 -0.0065689448 -0.0065689448 5.3767512e-08 -9.5930864e-07 1.7371532e-06 -6.1654204e-07 -0.0065689448 0 23700700 -0.0065689457 -0.0065689457 5.301548e-08 -9.3976893e-07 1.7021023e-06 -6.0328696e-07 -0.0065689457 0 23700800 -0.0065689466 -0.0065689466 5.2261595e-08 -9.2077062e-07 1.6680013e-06 -5.9044589e-07 -0.0065689466 0 23700900 -0.0065689474 -0.0065689474 5.1507307e-08 -9.0229591e-07 1.6348202e-06 -5.7800236e-07 -0.0065689474 0 23701000 -0.0065689482 -0.0065689482 5.0753946e-08 -8.8432766e-07 1.6025301e-06 -5.6594062e-07 -0.0065689482 0 23701100 -0.006568949 -0.006568949 5.0002708e-08 -8.6684934e-07 1.5711032e-06 -5.5424571e-07 -0.006568949 0 23701200 -0.0065689498 -0.0065689498 4.9254663e-08 -8.4984507e-07 1.5405124e-06 -5.4290336e-07 -0.0065689498 0 23701300 -0.0065689506 -0.0065689506 4.851079e-08 -8.332995e-07 1.5107318e-06 -5.3189994e-07 -0.0065689506 0 23701400 -0.0065689514 -0.0065689514 4.7771954e-08 -8.1719789e-07 1.4817362e-06 -5.2122247e-07 -0.0065689514 0 23701500 -0.0065689521 -0.0065689521 4.7038919e-08 -8.01526e-07 1.4535014e-06 -5.1085861e-07 -0.0065689521 0 23701600 -0.0065689528 -0.0065689528 4.6312398e-08 -7.8627011e-07 1.4260038e-06 -5.0079648e-07 -0.0065689528 0 23701700 -0.0065689535 -0.0065689535 4.5592981e-08 -7.7141701e-07 1.3992208e-06 -4.9102487e-07 -0.0065689535 0 23701800 -0.0065689542 -0.0065689542 4.4881227e-08 -7.5695395e-07 1.3731306e-06 -4.8153294e-07 -0.0065689542 0 23701900 -0.0065689549 -0.0065689549 4.417759e-08 -7.4286865e-07 1.3477119e-06 -4.7231046e-07 -0.0065689549 0 23702000 -0.0065689556 -0.0065689556 4.3482504e-08 -7.2914924e-07 1.3229443e-06 -4.6334753e-07 -0.0065689556 0 23702100 -0.0065689562 -0.0065689562 4.2796313e-08 -7.1578429e-07 1.298808e-06 -4.546348e-07 -0.0065689562 0 23702200 -0.0065689569 -0.0065689569 4.2119337e-08 -7.0276276e-07 1.275284e-06 -4.4616325e-07 -0.0065689569 0 23702300 -0.0065689575 -0.0065689575 4.1451826e-08 -6.9007403e-07 1.2523538e-06 -4.3792428e-07 -0.0065689575 0 23702400 -0.0065689581 -0.0065689581 4.0793996e-08 -6.7770782e-07 1.2299995e-06 -4.2990967e-07 -0.0065689581 0 23702500 -0.0065689587 -0.0065689587 4.0146036e-08 -6.6565421e-07 1.2082039e-06 -4.2211153e-07 -0.0065689587 0 23702600 -0.0065689593 -0.0065689593 3.9508088e-08 -6.5390365e-07 1.1869502e-06 -4.1452232e-07 -0.0065689593 0 23702700 -0.0065689599 -0.0065689599 3.8880246e-08 -6.4244689e-07 1.1662224e-06 -4.071348e-07 -0.0065689599 0 23702800 -0.0065689605 -0.0065689605 3.8262614e-08 -6.3127502e-07 1.1460049e-06 -3.9994206e-07 -0.0065689605 0 23702900 -0.0065689611 -0.0065689611 3.7655239e-08 -6.2037941e-07 1.1262826e-06 -3.9293744e-07 -0.0065689611 0 23703000 -0.0065689616 -0.0065689616 3.7058144e-08 -6.0975177e-07 1.1070408e-06 -3.861146e-07 -0.0065689616 0 23703100 -0.0065689622 -0.0065689622 3.6471355e-08 -5.9938403e-07 1.0882655e-06 -3.7946741e-07 -0.0065689622 0 23703200 -0.0065689627 -0.0065689627 3.5894844e-08 -5.8926846e-07 1.069943e-06 -3.7299004e-07 -0.0065689627 0 23703300 -0.0065689632 -0.0065689632 3.532858e-08 -5.7939756e-07 1.0520601e-06 -3.6667685e-07 -0.0065689632 0 23703400 -0.0065689637 -0.0065689637 3.4772523e-08 -5.6976407e-07 1.0346041e-06 -3.6052246e-07 -0.0065689637 0 23703500 -0.0065689643 -0.0065689643 3.4226608e-08 -5.6036101e-07 1.0175625e-06 -3.5452168e-07 -0.0065689643 0 23703600 -0.0065689648 -0.0065689648 3.3690767e-08 -5.5118159e-07 1.0009234e-06 -3.4866954e-07 -0.0065689648 0 23703700 -0.0065689653 -0.0065689653 3.3164918e-08 -5.4221928e-07 9.8467527e-07 -3.4296124e-07 -0.0065689653 0 23703800 -0.0065689657 -0.0065689657 3.264896e-08 -5.3346774e-07 9.6880684e-07 -3.3739222e-07 -0.0065689657 0 23703878 -0.0065689661 -0.0065689661 3.2253309e-08 -5.2678393e-07 9.5668606e-07 -3.331422e-07 -0.0065689661 0 Loop time of 43.8732 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656868798591 -0.00656896610691 -0.00656896611168 Force two-norm initial, final = 4.96564e-05 2.18303e-06 Force max component initial, final = 4.58188e-05 5.39161e-07 Final line search alpha, max atom move = 1 5.39161e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.563 | 39.563 | 39.563 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1496 | 1.1496 | 1.1496 | 0.0 | 2.62 Output | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.05 Modify | 0.010529 | 0.010529 | 0.010529 | 0.0 | 0.02 Other | | 3.126 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23703878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23703878 -0.0065634087 -0.0065634087 0.0072515925 0.0024084533 -0.0034802667 0.022826591 -0.0065634087 0 23703900 -0.006563435 -0.006563435 0.00030233208 -0.0003993532 -0.0018516387 0.0031579882 -0.006563435 0 23704000 -0.0065634566 -0.0065634566 -6.3147347e-07 -5.4870047e-06 1.2870925e-05 -9.2783404e-06 -0.0065634566 0 23704100 -0.0065634764 -0.0065634764 -5.525715e-07 -6.2804418e-06 1.4664398e-05 -1.0041671e-05 -0.0065634764 0 23704200 -0.0065634951 -0.0065634951 -4.7788068e-07 -6.05935e-06 1.4209531e-05 -9.5838234e-06 -0.0065634951 0 23704300 -0.0065635127 -0.0065635127 -4.0972638e-07 -5.8444921e-06 1.3767412e-05 -9.1520991e-06 -0.0065635127 0 23704400 -0.0065635294 -0.0065635294 -3.4758176e-07 -5.6393449e-06 1.3341715e-05 -8.7451157e-06 -0.0065635294 0 23704500 -0.0065635452 -0.0065635452 -2.9096182e-07 -5.4433951e-06 1.2931766e-05 -8.3612559e-06 -0.0065635452 0 23704600 -0.0065635601 -0.0065635601 -2.3942003e-07 -5.2561505e-06 1.2536908e-05 -7.9990178e-06 -0.0065635601 0 23704700 -0.0065635743 -0.0065635743 -1.9254517e-07 -5.0771496e-06 1.215652e-05 -7.6570055e-06 -0.0065635743 0 23704800 -0.0065635878 -0.0065635878 -1.4995857e-07 -4.9059589e-06 1.1790004e-05 -7.3339212e-06 -0.0065635878 0 23704900 -0.0065636005 -0.0065636005 -1.113115e-07 -4.7421716e-06 1.1436795e-05 -7.028558e-06 -0.0065636005 0 23705000 -0.0065636126 -0.0065636126 -7.6282804e-08 -4.5854053e-06 1.109635e-05 -6.739793e-06 -0.0065636126 0 23705100 -0.0065636241 -0.0065636241 -4.4576731e-08 -4.4353003e-06 1.0768151e-05 -6.4665812e-06 -0.0065636241 0 23705200 -0.0065636351 -0.0065636351 -1.5920905e-08 -4.2915188e-06 1.0451706e-05 -6.2079498e-06 -0.0065636351 0 23705300 -0.0065636455 -0.0065636455 9.9355283e-09 -4.1537422e-06 1.0146541e-05 -5.9629927e-06 -0.0065636455 0 23705400 -0.0065636554 -0.0065636554 3.3223566e-08 -4.0216711e-06 9.8522074e-06 -5.7308656e-06 -0.0065636554 0 23705500 -0.0065636649 -0.0065636649 5.4155956e-08 -3.895023e-06 9.5682728e-06 -5.510782e-06 -0.0065636649 0 23705600 -0.0065636739 -0.0065636739 7.2928599e-08 -3.773532e-06 9.2943259e-06 -5.3020082e-06 -0.0065636739 0 23705700 -0.0065636825 -0.0065636825 8.9721885e-08 -3.656947e-06 9.0299728e-06 -5.1038601e-06 -0.0065636825 0 23705800 -0.0065636907 -0.0065636907 1.0470191e-07 -3.5450315e-06 8.7748367e-06 -4.9156994e-06 -0.0065636907 0 23705900 -0.0065636985 -0.0065636985 1.1802161e-07 -3.4375619e-06 8.5285572e-06 -4.7369305e-06 -0.0065636985 0 23706000 -0.0065637061 -0.0065637061 1.2982178e-07 -3.3343272e-06 8.2907895e-06 -4.566997e-06 -0.0065637061 0 23706100 -0.0065637132 -0.0065637132 1.4023204e-07 -3.235128e-06 8.0612035e-06 -4.4053794e-06 -0.0065637132 0 23706200 -0.0065637201 -0.0065637201 1.4937168e-07 -3.1397759e-06 7.8394832e-06 -4.2515923e-06 -0.0065637201 0 23706300 -0.0065637267 -0.0065637267 1.5735048e-07 -3.0480926e-06 7.6253259e-06 -4.1051818e-06 -0.0065637267 0 23706400 -0.0065637331 -0.0065637331 1.6426951e-07 -2.9599095e-06 7.4184418e-06 -3.9657238e-06 -0.0065637331 0 23706500 -0.0065637392 -0.0065637392 1.7022172e-07 -2.8750671e-06 7.2185534e-06 -3.8328212e-06 -0.0065637392 0 23706600 -0.006563745 -0.006563745 1.7529264e-07 -2.7934141e-06 7.0253946e-06 -3.7061026e-06 -0.006563745 0 23706700 -0.0065637506 -0.0065637506 1.7956092e-07 -2.7148073e-06 6.8387104e-06 -3.5852203e-06 -0.0065637506 0 23706800 -0.006563756 -0.006563756 1.8309893e-07 -2.6391111e-06 6.6582566e-06 -3.4698487e-06 -0.006563756 0 23706900 -0.0065637612 -0.0065637612 1.8597316e-07 -2.5661968e-06 6.4837989e-06 -3.3596827e-06 -0.0065637612 0 23707000 -0.0065637662 -0.0065637662 1.8824476e-07 -2.4959421e-06 6.3151127e-06 -3.2544363e-06 -0.0065637662 0 23707100 -0.006563771 -0.006563771 1.8996991e-07 -2.4282314e-06 6.1519826e-06 -3.1538415e-06 -0.006563771 0 23707200 -0.0065637757 -0.0065637757 1.9120024e-07 -2.3629546e-06 5.9942021e-06 -3.0576467e-06 -0.0065637757 0 23707300 -0.0065637802 -0.0065637802 1.9198315e-07 -2.3000072e-06 5.8415728e-06 -2.9656161e-06 -0.0065637802 0 23707400 -0.0065637845 -0.0065637845 1.923622e-07 -2.2392901e-06 5.6939047e-06 -2.8775281e-06 -0.0065637845 0 23707500 -0.0065637887 -0.0065637887 1.9237732e-07 -2.1807087e-06 5.5510153e-06 -2.7931746e-06 -0.0065637887 0 23707600 -0.0065637928 -0.0065637928 1.920652e-07 -2.1241734e-06 5.4127293e-06 -2.7123603e-06 -0.0065637928 0 23707700 -0.0065637967 -0.0065637967 1.9145945e-07 -2.0695989e-06 5.2788788e-06 -2.6349015e-06 -0.0065637967 0 23707800 -0.0065638005 -0.0065638005 1.9059091e-07 -2.0169039e-06 5.1493021e-06 -2.5606255e-06 -0.0065638005 0 23707900 -0.0065638042 -0.0065638042 1.8948783e-07 -1.9660111e-06 5.0238444e-06 -2.4893698e-06 -0.0065638042 0 23708000 -0.0065638077 -0.0065638077 1.8817609e-07 -1.9168469e-06 4.9023568e-06 -2.4209816e-06 -0.0065638077 0 23708100 -0.0065638112 -0.0065638112 1.8667938e-07 -1.8693411e-06 4.7846962e-06 -2.355317e-06 -0.0065638112 0 23708200 -0.0065638145 -0.0065638145 1.8501937e-07 -1.8234269e-06 4.6707254e-06 -2.2922404e-06 -0.0065638145 0 23708300 -0.0065638178 -0.0065638178 1.832159e-07 -1.7790405e-06 4.5603123e-06 -2.2316241e-06 -0.0065638178 0 23708400 -0.0065638209 -0.0065638209 1.8128705e-07 -1.7361211e-06 4.4533302e-06 -2.1733479e-06 -0.0065638209 0 23708500 -0.006563824 -0.006563824 1.7924937e-07 -1.6946108e-06 4.3496571e-06 -2.1172982e-06 -0.006563824 0 23708600 -0.006563827 -0.006563827 1.7711794e-07 -1.6544542e-06 4.2491759e-06 -2.063368e-06 -0.006563827 0 23708700 -0.0065638299 -0.0065638299 1.7490653e-07 -1.6155984e-06 4.1517742e-06 -2.0114561e-06 -0.0065638299 0 23708800 -0.0065638327 -0.0065638327 1.7262765e-07 -1.5779931e-06 4.0573434e-06 -1.9614674e-06 -0.0065638327 0 23708900 -0.0065638355 -0.0065638355 1.702927e-07 -1.54159e-06 3.9657797e-06 -1.9133115e-06 -0.0065638355 0 23709000 -0.0065638382 -0.0065638382 1.6791204e-07 -1.5063431e-06 3.8769828e-06 -1.8669035e-06 -0.0065638382 0 23709100 -0.0065638408 -0.0065638408 1.6549508e-07 -1.4722084e-06 3.7908564e-06 -1.8221628e-06 -0.0065638408 0 23709200 -0.0065638433 -0.0065638433 1.6305034e-07 -1.4391437e-06 3.7073081e-06 -1.7790133e-06 -0.0065638433 0 23709300 -0.0065638458 -0.0065638458 1.6058555e-07 -1.4071089e-06 3.6262487e-06 -1.7373831e-06 -0.0065638458 0 23709400 -0.0065638482 -0.0065638482 1.5810767e-07 -1.3760654e-06 3.5475924e-06 -1.6972039e-06 -0.0065638482 0 23709500 -0.0065638506 -0.0065638506 1.55623e-07 -1.3459764e-06 3.4712567e-06 -1.6584113e-06 -0.0065638506 0 23709600 -0.0065638529 -0.0065638529 1.5313723e-07 -1.3168066e-06 3.3971624e-06 -1.6209441e-06 -0.0065638529 0 23709700 -0.0065638552 -0.0065638552 1.5065545e-07 -1.2885222e-06 3.325233e-06 -1.5847445e-06 -0.0065638552 0 23709800 -0.0065638574 -0.0065638574 1.4818223e-07 -1.2610908e-06 3.2553949e-06 -1.5497574e-06 -0.0065638574 0 23709900 -0.0065638595 -0.0065638595 1.4572166e-07 -1.2344816e-06 3.1875773e-06 -1.5159307e-06 -0.0065638595 0 23710000 -0.0065638616 -0.0065638616 1.4327739e-07 -1.2086647e-06 3.1217121e-06 -1.4832152e-06 -0.0065638616 0 23710100 -0.0065638637 -0.0065638637 1.4085265e-07 -1.1836118e-06 3.0577336e-06 -1.4515639e-06 -0.0065638637 0 23710200 -0.0065638657 -0.0065638657 1.3845032e-07 -1.1592955e-06 2.9955786e-06 -1.4209321e-06 -0.0065638657 0 23710300 -0.0065638677 -0.0065638677 1.3607296e-07 -1.1356896e-06 2.9351862e-06 -1.3912777e-06 -0.0065638677 0 23710400 -0.0065638696 -0.0065638696 1.3372275e-07 -1.1127691e-06 2.8764978e-06 -1.3625605e-06 -0.0065638696 0 23710500 -0.0065638715 -0.0065638715 1.3140165e-07 -1.0905099e-06 2.8194569e-06 -1.334742e-06 -0.0065638715 0 23710600 -0.0065638734 -0.0065638734 1.2911132e-07 -1.0688888e-06 2.7640089e-06 -1.3077862e-06 -0.0065638734 0 23710700 -0.0065638752 -0.0065638752 1.2685323e-07 -1.0478837e-06 2.7101016e-06 -1.2816582e-06 -0.0065638752 0 23710800 -0.006563877 -0.006563877 1.2462859e-07 -1.0274732e-06 2.6576843e-06 -1.2563253e-06 -0.006563877 0 23710900 -0.0065638788 -0.0065638788 1.2243843e-07 -1.007637e-06 2.6067083e-06 -1.231756e-06 -0.0065638788 0 23711000 -0.0065638805 -0.0065638805 1.2028361e-07 -9.8835529e-07 2.5571266e-06 -1.2079205e-06 -0.0065638805 0 23711100 -0.0065638822 -0.0065638822 1.1816483e-07 -9.6960924e-07 2.508894e-06 -1.1847903e-06 -0.0065638822 0 23711200 -0.0065638838 -0.0065638838 1.1608262e-07 -9.5138071e-07 2.4619669e-06 -1.1623383e-06 -0.0065638838 0 23711300 -0.0065638854 -0.0065638854 1.1403739e-07 -9.3365226e-07 2.4163031e-06 -1.1405386e-06 -0.0065638854 0 23711400 -0.006563887 -0.006563887 1.1202945e-07 -9.1640712e-07 2.3718621e-06 -1.1193666e-06 -0.006563887 0 23711500 -0.0065638886 -0.0065638886 1.1005896e-07 -8.9962916e-07 2.3286047e-06 -1.0987987e-06 -0.0065638886 0 23711600 -0.0065638901 -0.0065638901 1.0812601e-07 -8.833029e-07 2.2864932e-06 -1.0788123e-06 -0.0065638901 0 23711700 -0.0065638917 -0.0065638917 1.0623059e-07 -8.674134e-07 2.2454913e-06 -1.0593861e-06 -0.0065638917 0 23711800 -0.0065638931 -0.0065638931 1.0437263e-07 -8.5194629e-07 2.2055637e-06 -1.0404995e-06 -0.0065638931 0 23711900 -0.0065638946 -0.0065638946 1.0255196e-07 -8.368878e-07 2.1666766e-06 -1.0221329e-06 -0.0065638946 0 23712000 -0.006563896 -0.006563896 1.0076836e-07 -8.2222462e-07 2.1287973e-06 -1.0042676e-06 -0.006563896 0 23712100 -0.0065638975 -0.0065638975 9.9021558e-08 -8.0794394e-07 2.0918942e-06 -9.8688556e-07 -0.0065638975 0 23712200 -0.0065638988 -0.0065638988 9.731123e-08 -7.9403345e-07 2.0559369e-06 -9.6996973e-07 -0.0065638988 0 23712300 -0.0065639002 -0.0065639002 9.5637008e-08 -7.8048128e-07 2.020896e-06 -9.5350367e-07 -0.0065639002 0 23712400 -0.0065639016 -0.0065639016 9.3998477e-08 -7.67276e-07 1.9867431e-06 -9.3747166e-07 -0.0065639016 0 23712500 -0.0065639029 -0.0065639029 9.2395187e-08 -7.544066e-07 1.9534508e-06 -9.2185867e-07 -0.0065639029 0 23712600 -0.0065639042 -0.0065639042 9.0826675e-08 -7.4186247e-07 1.9209928e-06 -9.0665028e-07 -0.0065639042 0 23712700 -0.0065639055 -0.0065639055 8.9292435e-08 -7.2963337e-07 1.8893434e-06 -8.9183268e-07 -0.0065639055 0 23712800 -0.0065639067 -0.0065639067 8.7791952e-08 -7.1770947e-07 1.8584779e-06 -8.7739261e-07 -0.0065639067 0 23712900 -0.006563908 -0.006563908 8.6324678e-08 -7.0608124e-07 1.8283727e-06 -8.633174e-07 -0.006563908 0 23713000 -0.0065639092 -0.0065639092 8.4890056e-08 -6.9473954e-07 1.7990046e-06 -8.4959487e-07 -0.0065639092 0 23713100 -0.0065639104 -0.0065639104 8.3487532e-08 -6.8367552e-07 1.7703514e-06 -8.3621332e-07 -0.0065639104 0 23713200 -0.0065639116 -0.0065639116 8.2116511e-08 -6.7288067e-07 1.7423918e-06 -8.2316156e-07 -0.0065639116 0 23713300 -0.0065639128 -0.0065639128 8.077642e-08 -6.6234676e-07 1.7151048e-06 -8.1042881e-07 -0.0065639128 0 23713400 -0.0065639139 -0.0065639139 7.9466652e-08 -6.5206586e-07 1.6884706e-06 -7.9800477e-07 -0.0065639139 0 23713500 -0.0065639151 -0.0065639151 7.8186627e-08 -6.4203033e-07 1.6624697e-06 -7.8587946e-07 -0.0065639151 0 23713600 -0.0065639162 -0.0065639162 7.6935731e-08 -6.3223278e-07 1.6370833e-06 -7.7404337e-07 -0.0065639162 0 23713700 -0.0065639173 -0.0065639173 7.5713383e-08 -6.2266605e-07 1.6122935e-06 -7.6248733e-07 -0.0065639173 0 23713800 -0.0065639184 -0.0065639184 7.4518969e-08 -6.133233e-07 1.5880827e-06 -7.5120253e-07 -0.0065639184 0 23713878 -0.0065639192 -0.0065639192 7.3606342e-08 -6.0618714e-07 1.5695894e-06 -7.425832e-07 -0.0065639192 0 Loop time of 43.7438 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656340865878 -0.00656391920455 -0.00656391921526 Force two-norm initial, final = 6.30661e-05 3.27281e-06 Force max component initial, final = 6.0242e-05 8.42957e-07 Final line search alpha, max atom move = 1 8.42957e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1411 | 1.1411 | 1.1411 | 0.0 | 2.61 Output | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 0.01 Modify | 0.051224 | 0.051224 | 0.051224 | 0.0 | 0.12 Other | | 3.097 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23713878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23713878 -0.0065575897 -0.0065575897 0.0083391465 0.00094448012 -0.0025448742 0.026617834 -0.0065575897 0 23713900 -0.0065576247 -0.0065576247 0.00035043718 -0.00092512364 -0.0017011695 0.0036776047 -0.0065576247 0 23714000 -0.0065576545 -0.0065576545 -3.6683529e-07 -4.9601032e-06 1.8331493e-05 -1.4471896e-05 -0.0065576545 0 23714100 -0.0065576818 -0.0065576818 -2.7717081e-07 -4.7540742e-06 1.9124734e-05 -1.5202172e-05 -0.0065576818 0 23714200 -0.0065577076 -0.0065577076 -1.9211281e-07 -4.5681668e-06 1.8506077e-05 -1.4514249e-05 -0.0065577076 0 23714300 -0.006557732 -0.006557732 -1.155605e-07 -4.3904577e-06 1.7909858e-05 -1.3866082e-05 -0.006557732 0 23714400 -0.0065577551 -0.0065577551 -4.6778737e-08 -4.2218041e-06 1.7336989e-05 -1.3255521e-05 -0.0065577551 0 23714500 -0.0065577769 -0.0065577769 1.4907058e-08 -4.0616592e-06 1.6786432e-05 -1.2680052e-05 -0.0065577769 0 23714600 -0.0065577976 -0.0065577976 7.0114999e-08 -3.9095102e-06 1.6257199e-05 -1.2137343e-05 -0.0065577976 0 23714700 -0.0065578172 -0.0065578172 1.1941144e-07 -3.7648793e-06 1.574835e-05 -1.1625236e-05 -0.0065578172 0 23714800 -0.0065578358 -0.0065578358 1.6331536e-07 -3.6273213e-06 1.5258994e-05 -1.1141727e-05 -0.0065578358 0 23714900 -0.0065578535 -0.0065578535 2.0230227e-07 -3.4964214e-06 1.4788283e-05 -1.0684955e-05 -0.0065578535 0 23715000 -0.0065578703 -0.0065578703 2.3680785e-07 -3.3717925e-06 1.4335411e-05 -1.0253195e-05 -0.0065578703 0 23715100 -0.0065578863 -0.0065578863 2.6723129e-07 -3.2530732e-06 1.389961e-05 -9.8448431e-06 -0.0065578863 0 23715200 -0.0065579015 -0.0065579015 2.9393834e-07 -3.1399263e-06 1.3480152e-05 -9.4584104e-06 -0.0065579015 0 23715300 -0.006557916 -0.006557916 3.1726404e-07 -3.0320365e-06 1.3076341e-05 -9.092512e-06 -0.006557916 0 23715400 -0.0065579298 -0.0065579298 3.3751528e-07 -2.9291091e-06 1.2687515e-05 -8.7458604e-06 -0.0065579298 0 23715500 -0.006557943 -0.006557943 3.5497317e-07 -2.8308685e-06 1.2313046e-05 -8.4172578e-06 -0.006557943 0 23715600 -0.0065579556 -0.0065579556 3.6989515e-07 -2.7370566e-06 1.1952331e-05 -8.1055893e-06 -0.0065579556 0 23715700 -0.0065579677 -0.0065579677 3.8251694e-07 -2.6474318e-06 1.1604799e-05 -7.8098167e-06 -0.0065579677 0 23715800 -0.0065579792 -0.0065579792 3.9305434e-07 -2.5617678e-06 1.1269904e-05 -7.5289732e-06 -0.0065579792 0 23715900 -0.0065579903 -0.0065579903 4.017049e-07 -2.4798525e-06 1.0947125e-05 -7.2621577e-06 -0.0065579903 0 23716000 -0.0065580008 -0.0065580008 4.0864939e-07 -2.4014868e-06 1.0635965e-05 -7.0085299e-06 -0.0065580008 0 23716100 -0.006558011 -0.006558011 4.1405321e-07 -2.3264839e-06 1.033595e-05 -6.7673064e-06 -0.006558011 0 23716200 -0.0065580208 -0.0065580208 4.1806768e-07 -2.2546686e-06 1.0046628e-05 -6.5377559e-06 -0.0065580208 0 23716300 -0.0065580301 -0.0065580301 4.2083112e-07 -2.1858761e-06 9.7675652e-06 -6.3191958e-06 -0.0065580301 0 23716400 -0.0065580391 -0.0065580391 4.2247002e-07 -2.1199515e-06 9.4983502e-06 -6.1109887e-06 -0.0065580391 0 23716500 -0.0065580478 -0.0065580478 4.2309996e-07 -2.0567494e-06 9.2385882e-06 -5.9125389e-06 -0.0065580478 0 23716600 -0.0065580562 -0.0065580562 4.2282654e-07 -1.9961327e-06 8.987902e-06 -5.7232897e-06 -0.0065580562 0 23716700 -0.0065580642 -0.0065580642 4.2174618e-07 -1.9379725e-06 8.7459315e-06 -5.5427205e-06 -0.0065580642 0 23716800 -0.006558072 -0.006558072 4.1994686e-07 -1.8821473e-06 8.5123321e-06 -5.3703441e-06 -0.006558072 0 23716900 -0.0065580795 -0.0065580795 4.175089e-07 -1.8285429e-06 8.2867743e-06 -5.2057047e-06 -0.0065580795 0 23717000 -0.0065580867 -0.0065580867 4.1450551e-07 -1.7770513e-06 8.0689431e-06 -5.0483753e-06 -0.0065580867 0 23717100 -0.0065580937 -0.0065580937 4.1100341e-07 -1.7275707e-06 7.8585369e-06 -4.897956e-06 -0.0065580937 0 23717200 -0.0065581004 -0.0065581004 4.0706339e-07 -1.6800052e-06 7.6552673e-06 -4.754072e-06 -0.0065581004 0 23717300 -0.006558107 -0.006558107 4.0274075e-07 -1.6342642e-06 7.4588581e-06 -4.6163717e-06 -0.006558107 0 23717400 -0.0065581133 -0.0065581133 3.980858e-07 -1.5902619e-06 7.2690449e-06 -4.4845256e-06 -0.0065581133 0 23717500 -0.0065581195 -0.0065581195 3.9314428e-07 -1.5479176e-06 7.0855747e-06 -4.3582242e-06 -0.0065581195 0 23717600 -0.0065581254 -0.0065581254 3.879577e-07 -1.5071547e-06 6.9082049e-06 -4.237177e-06 -0.0065581254 0 23717700 -0.0065581312 -0.0065581312 3.8256375e-07 -1.4679009e-06 6.7367034e-06 -4.1211112e-06 -0.0065581312 0 23717800 -0.0065581368 -0.0065581368 3.7699656e-07 -1.4300877e-06 6.5708477e-06 -4.0097702e-06 -0.0065581368 0 23717900 -0.0065581423 -0.0065581423 3.7128703e-07 -1.3936503e-06 6.4104245e-06 -3.9029131e-06 -0.0065581423 0 23718000 -0.0065581476 -0.0065581476 3.6546313e-07 -1.3585273e-06 6.2552297e-06 -3.800313e-06 -0.0065581476 0 23718100 -0.0065581527 -0.0065581527 3.5955009e-07 -1.3246605e-06 6.1050673e-06 -3.7017565e-06 -0.0065581527 0 23718200 -0.0065581577 -0.0065581577 3.5357067e-07 -1.2919948e-06 5.9597496e-06 -3.6070428e-06 -0.0065581577 0 23718300 -0.0065581626 -0.0065581626 3.4754537e-07 -1.2604777e-06 5.8190964e-06 -3.5159825e-06 -0.0065581626 0 23718400 -0.0065581674 -0.0065581674 3.4149259e-07 -1.2300598e-06 5.6829351e-06 -3.4283975e-06 -0.0065581674 0 23718500 -0.006558172 -0.006558172 3.3542887e-07 -1.2006939e-06 5.5511001e-06 -3.3441196e-06 -0.006558172 0 23718600 -0.0065581766 -0.0065581766 3.2936898e-07 -1.1723351e-06 5.4234323e-06 -3.2629903e-06 -0.0065581766 0 23718700 -0.006558181 -0.006558181 3.2332613e-07 -1.1449411e-06 5.2997794e-06 -3.1848599e-06 -0.006558181 0 23718800 -0.0065581853 -0.0065581853 3.1731208e-07 -1.1184714e-06 5.179995e-06 -3.1095873e-06 -0.0065581853 0 23718900 -0.0065581895 -0.0065581895 3.1133725e-07 -1.0928876e-06 5.0639386e-06 -3.0370392e-06 -0.0065581895 0 23719000 -0.0065581936 -0.0065581936 3.0541089e-07 -1.0681532e-06 4.9514753e-06 -2.9670895e-06 -0.0065581936 0 23719100 -0.0065581976 -0.0065581976 2.9954112e-07 -1.0442333e-06 4.8424758e-06 -2.8996191e-06 -0.0065581976 0 23719200 -0.0065582016 -0.0065582016 2.9373509e-07 -1.0210949e-06 4.7368156e-06 -2.8345154e-06 -0.0065582016 0 23719300 -0.0065582054 -0.0065582054 2.8799901e-07 -9.9870648e-07 4.6343753e-06 -2.7716718e-06 -0.0065582054 0 23719400 -0.0065582092 -0.0065582092 2.8233829e-07 -9.7703796e-07 4.5350404e-06 -2.7109875e-06 -0.0065582092 0 23719500 -0.0065582128 -0.0065582128 2.7675756e-07 -9.5606076e-07 4.4387005e-06 -2.6523671e-06 -0.0065582128 0 23719600 -0.0065582165 -0.0065582165 2.712608e-07 -9.3574757e-07 4.3452498e-06 -2.5957198e-06 -0.0065582165 0 23719700 -0.00655822 -0.00655822 2.6585135e-07 -9.1607239e-07 4.2545867e-06 -2.5409602e-06 -0.00655822 0 23719800 -0.0065582235 -0.0065582235 2.6053199e-07 -8.9701039e-07 4.1666132e-06 -2.4880068e-06 -0.0065582235 0 23719900 -0.0065582269 -0.0065582269 2.5530498e-07 -8.7853787e-07 4.0812354e-06 -2.4367826e-06 -0.0065582269 0 23720000 -0.0065582302 -0.0065582302 2.5017214e-07 -8.6063222e-07 3.9983631e-06 -2.3872144e-06 -0.0065582302 0 23720100 -0.0065582334 -0.0065582334 2.4513488e-07 -8.4327183e-07 3.9179092e-06 -2.3392327e-06 -0.0065582334 0 23720200 -0.0065582367 -0.0065582367 2.4019421e-07 -8.2643607e-07 3.8397903e-06 -2.2927716e-06 -0.0065582367 0 23720300 -0.0065582398 -0.0065582398 2.3535083e-07 -8.1010522e-07 3.763926e-06 -2.2477683e-06 -0.0065582398 0 23720400 -0.0065582429 -0.0065582429 2.3060512e-07 -7.9426042e-07 3.690239e-06 -2.2041632e-06 -0.0065582429 0 23720500 -0.0065582459 -0.0065582459 2.259572e-07 -7.7888363e-07 3.6186551e-06 -2.1618998e-06 -0.0065582459 0 23720600 -0.0065582489 -0.0065582489 2.2140693e-07 -7.6395763e-07 3.5491026e-06 -2.1209241e-06 -0.0065582489 0 23720700 -0.0065582518 -0.0065582518 2.1695398e-07 -7.4946591e-07 3.4815127e-06 -2.0811849e-06 -0.0065582518 0 23720800 -0.0065582547 -0.0065582547 2.1259781e-07 -7.3539267e-07 3.4158193e-06 -2.0426332e-06 -0.0065582547 0 23720900 -0.0065582576 -0.0065582576 2.083377e-07 -7.217228e-07 3.3519586e-06 -2.0052227e-06 -0.0065582576 0 23721000 -0.0065582603 -0.0065582603 2.0417282e-07 -7.0844181e-07 3.2898691e-06 -1.9689089e-06 -0.0065582603 0 23721100 -0.0065582631 -0.0065582631 2.0010216e-07 -6.9553582e-07 3.2294919e-06 -1.9336496e-06 -0.0065582631 0 23721200 -0.0065582658 -0.0065582658 1.9612462e-07 -6.8299155e-07 3.1707701e-06 -1.8994047e-06 -0.0065582658 0 23721300 -0.0065582684 -0.0065582684 1.92239e-07 -6.7079624e-07 3.1136488e-06 -1.8661355e-06 -0.0065582684 0 23721400 -0.006558271 -0.006558271 1.8844399e-07 -6.589377e-07 3.0580753e-06 -1.8338056e-06 -0.006558271 0 23721500 -0.0065582736 -0.0065582736 1.8473825e-07 -6.4740419e-07 3.0039988e-06 -1.8023798e-06 -0.0065582736 0 23721600 -0.0065582761 -0.0065582761 1.8112033e-07 -6.3618448e-07 2.9513704e-06 -1.7718249e-06 -0.0065582761 0 23721700 -0.0065582786 -0.0065582786 1.7758874e-07 -6.2526779e-07 2.9001428e-06 -1.7421088e-06 -0.0065582786 0 23721800 -0.0065582811 -0.0065582811 1.7414197e-07 -6.1464376e-07 2.8502707e-06 -1.7132011e-06 -0.0065582811 0 23721900 -0.0065582835 -0.0065582835 1.7077844e-07 -6.0430245e-07 2.8017103e-06 -1.6850726e-06 -0.0065582835 0 23722000 -0.0065582859 -0.0065582859 1.6749656e-07 -5.9423433e-07 2.7544194e-06 -1.6576954e-06 -0.0065582859 0 23722100 -0.0065582882 -0.0065582882 1.6429472e-07 -5.8443023e-07 2.7083572e-06 -1.6310428e-06 -0.0065582882 0 23722200 -0.0065582905 -0.0065582905 1.6117129e-07 -5.7488134e-07 2.6634846e-06 -1.6050894e-06 -0.0065582905 0 23722300 -0.0065582928 -0.0065582928 1.5812463e-07 -5.6557921e-07 2.6197638e-06 -1.5798107e-06 -0.0065582928 0 23722400 -0.0065582951 -0.0065582951 1.551531e-07 -5.565157e-07 2.5771582e-06 -1.5551832e-06 -0.0065582951 0 23722500 -0.0065582973 -0.0065582973 1.5225506e-07 -5.4768299e-07 2.5356328e-06 -1.5311847e-06 -0.0065582973 0 23722600 -0.0065582995 -0.0065582995 1.4942886e-07 -5.3907356e-07 2.4951537e-06 -1.5077935e-06 -0.0065582995 0 23722700 -0.0065583017 -0.0065583017 1.4667288e-07 -5.3068019e-07 2.455688e-06 -1.4849892e-06 -0.0065583017 0 23722800 -0.0065583038 -0.0065583038 1.439855e-07 -5.2249591e-07 2.4172044e-06 -1.462752e-06 -0.0065583038 0 23722900 -0.0065583059 -0.0065583059 1.4136509e-07 -5.1451405e-07 2.3796722e-06 -1.4410629e-06 -0.0065583059 0 23723000 -0.006558308 -0.006558308 1.3881008e-07 -5.0672814e-07 2.3430623e-06 -1.4199039e-06 -0.006558308 0 23723100 -0.00655831 -0.00655831 1.3631891e-07 -4.9913199e-07 2.3073461e-06 -1.3992574e-06 -0.00655831 0 23723200 -0.006558312 -0.006558312 1.3388999e-07 -4.9171962e-07 2.2724964e-06 -1.3791068e-06 -0.006558312 0 23723300 -0.006558314 -0.006558314 1.3152181e-07 -4.8448529e-07 2.2384868e-06 -1.3594361e-06 -0.006558314 0 23723400 -0.006558316 -0.006558316 1.2921285e-07 -4.7742346e-07 2.2052917e-06 -1.3402297e-06 -0.006558316 0 23723500 -0.006558318 -0.006558318 1.2696164e-07 -4.705288e-07 2.1728866e-06 -1.3214729e-06 -0.006558318 0 23723600 -0.0065583199 -0.0065583199 1.247667e-07 -4.6379615e-07 2.1412476e-06 -1.3031514e-06 -0.0065583199 0 23723700 -0.0065583218 -0.0065583218 1.226266e-07 -4.5722057e-07 2.1103519e-06 -1.2852515e-06 -0.0065583218 0 23723800 -0.0065583237 -0.0065583237 1.2053995e-07 -4.5079727e-07 2.0801772e-06 -1.2677601e-06 -0.0065583237 0 23723878 -0.0065583251 -0.0065583251 1.1894857e-07 -4.4588985e-07 2.0571277e-06 -1.2543922e-06 -0.0065583251 0 Loop time of 43.8922 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655758968083 -0.00655832509947 -0.00655832511796 Force two-norm initial, final = 7.2801e-05 4.30044e-06 Force max component initial, final = 7.02779e-05 1.08988e-06 Final line search alpha, max atom move = 1 1.08988e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.252 | 39.252 | 39.252 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0318 | 1.0318 | 1.0318 | 0.0 | 2.35 Output | 0.0033684 | 0.0033684 | 0.0033684 | 0.0 | 0.01 Modify | 0.088047 | 0.088047 | 0.088047 | 0.0 | 0.20 Other | | 3.517 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23723878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23723878 -0.0065517299 -0.0065517299 0.0088035389 -0.00032063278 -0.0017505219 0.028481771 -0.0065517299 0 23723900 -0.0065517699 -0.0065517699 0.00037312835 -0.001294063 -0.0015136571 0.0039271052 -0.0065517699 0 23724000 -0.0065518043 -0.0065518043 2.0749967e-07 -2.2693824e-06 2.1506218e-05 -1.8614336e-05 -0.0065518043 0 23724100 -0.006551836 -0.006551836 2.8570985e-07 -1.4170346e-06 2.1517571e-05 -1.9243407e-05 -0.006551836 0 23724200 -0.0065518659 -0.0065518659 3.6032655e-07 -1.3385966e-06 2.0804864e-05 -1.8385288e-05 -0.0065518659 0 23724300 -0.0065518942 -0.0065518942 4.2599845e-07 -1.2660379e-06 2.0120989e-05 -1.7576956e-05 -0.0065518942 0 23724400 -0.0065519209 -0.0065519209 4.8355424e-07 -1.19846e-06 1.9464764e-05 -1.6815642e-05 -0.0065519209 0 23724500 -0.0065519463 -0.0065519463 5.3375237e-07 -1.1354849e-06 1.883491e-05 -1.6098168e-05 -0.0065519463 0 23724600 -0.0065519704 -0.0065519704 5.7728478e-07 -1.0767659e-06 1.8230212e-05 -1.5421592e-05 -0.0065519704 0 23724700 -0.0065519932 -0.0065519932 6.1478269e-07 -1.0219839e-06 1.7649523e-05 -1.4783191e-05 -0.0065519932 0 23724800 -0.0065520149 -0.0065520149 6.4682183e-07 -9.7084529e-07 1.7091753e-05 -1.4180442e-05 -0.0065520149 0 23724900 -0.0065520356 -0.0065520356 6.7392734e-07 -9.2307972e-07 1.6555869e-05 -1.3611007e-05 -0.0065520356 0 23725000 -0.0065520552 -0.0065520552 6.9657811e-07 -8.7843827e-07 1.604089e-05 -1.3072718e-05 -0.0065520552 0 23725100 -0.006552074 -0.006552074 7.1521077e-07 -8.3669163e-07 1.5545887e-05 -1.2563563e-05 -0.006552074 0 23725200 -0.0065520918 -0.0065520918 7.3022342e-07 -7.9762842e-07 1.5069976e-05 -1.2081678e-05 -0.0065520918 0 23725300 -0.0065521089 -0.0065521089 7.4197886e-07 -7.6105382e-07 1.4612318e-05 -1.1625328e-05 -0.0065521089 0 23725400 -0.0065521252 -0.0065521252 7.5080771e-07 -7.2678811e-07 1.4172114e-05 -1.1192903e-05 -0.0065521252 0 23725500 -0.0065521408 -0.0065521408 7.5701118e-07 -6.9466548e-07 1.3748606e-05 -1.0782907e-05 -0.0065521408 0 23725600 -0.0065521557 -0.0065521557 7.6086358e-07 -6.6453292e-07 1.3341073e-05 -1.039395e-05 -0.0065521557 0 23725700 -0.00655217 -0.00655217 7.6261465e-07 -6.3624914e-07 1.2948828e-05 -1.0024735e-05 -0.00655217 0 23725800 -0.0065521837 -0.0065521837 7.6249169e-07 -6.0968367e-07 1.2571218e-05 -9.6740589e-06 -0.0065521837 0 23725900 -0.0065521969 -0.0065521969 7.6070148e-07 -5.8471596e-07 1.220762e-05 -9.3407991e-06 -0.0065521969 0 23726000 -0.0065522095 -0.0065522095 7.5743206e-07 -5.6123458e-07 1.1857441e-05 -9.0239105e-06 -0.0065522095 0 23726100 -0.0065522217 -0.0065522217 7.5285432e-07 -5.3913651e-07 1.1520118e-05 -8.7224188e-06 -0.0065522217 0 23726200 -0.0065522334 -0.0065522334 7.4712353e-07 -5.1832647e-07 1.1195112e-05 -8.4354153e-06 -0.0065522334 0 23726300 -0.0065522447 -0.0065522447 7.4038063e-07 -4.9871633e-07 1.0881911e-05 -8.1620524e-06 -0.0065522447 0 23726400 -0.0065522555 -0.0065522555 7.3275352e-07 -4.8022445e-07 1.0580024e-05 -7.9015389e-06 -0.0065522555 0 23726500 -0.006552266 -0.006552266 7.2435816e-07 -4.6277532e-07 1.0288985e-05 -7.6531356e-06 -0.006552266 0 23726600 -0.0065522762 -0.0065522762 7.1529959e-07 -4.4629894e-07 1.000835e-05 -7.4161524e-06 -0.0065522762 0 23726700 -0.0065522859 -0.0065522859 7.0567293e-07 -4.3073049e-07 9.7376929e-06 -7.1899436e-06 -0.0065522859 0 23726800 -0.0065522954 -0.0065522954 6.9556417e-07 -4.1600988e-07 9.4766082e-06 -6.9739058e-06 -0.0065522954 0 23726900 -0.0065523046 -0.0065523046 6.8505105e-07 -4.0208137e-07 9.2247087e-06 -6.7674741e-06 -0.0065523046 0 23727000 -0.0065523134 -0.0065523134 6.7420369e-07 -3.8889327e-07 8.9816243e-06 -6.57012e-06 -0.0065523134 0 23727100 -0.006552322 -0.006552322 6.6308534e-07 -3.7639761e-07 8.7470017e-06 -6.3813481e-06 -0.006552322 0 23727200 -0.0065523304 -0.0065523304 6.517529e-07 -3.6454988e-07 8.520503e-06 -6.2006945e-06 -0.0065523304 0 23727300 -0.0065523385 -0.0065523385 6.4025755e-07 -3.5330872e-07 8.3018056e-06 -6.0277242e-06 -0.0065523385 0 23727400 -0.0065523463 -0.0065523463 6.2864521e-07 -3.4263572e-07 8.0906006e-06 -5.8620293e-06 -0.0065523463 0 23727500 -0.006552354 -0.006552354 6.1695704e-07 -3.3249517e-07 7.8865931e-06 -5.7032268e-06 -0.006552354 0 23727600 -0.0065523614 -0.0065523614 6.0522983e-07 -3.2285389e-07 7.6895007e-06 -5.5509574e-06 -0.0065523614 0 23727700 -0.0065523686 -0.0065523686 5.9349641e-07 -3.13681e-07 7.4990536e-06 -5.4048834e-06 -0.0065523686 0 23727800 -0.0065523757 -0.0065523757 5.8178599e-07 -3.0494778e-07 7.3149932e-06 -5.2646875e-06 -0.0065523757 0 23727900 -0.0065523825 -0.0065523825 5.701245e-07 -2.9662748e-07 7.1370725e-06 -5.1300715e-06 -0.0065523825 0 23728000 -0.0065523892 -0.0065523892 5.5853489e-07 -2.8869521e-07 6.9650547e-06 -5.0007548e-06 -0.0065523892 0 23728100 -0.0065523957 -0.0065523957 5.4703738e-07 -2.8112777e-07 6.7987133e-06 -4.8764734e-06 -0.0065523957 0 23728200 -0.0065524021 -0.0065524021 5.3564974e-07 -2.7390353e-07 6.6378312e-06 -4.7569785e-06 -0.0065524021 0 23728300 -0.0065524083 -0.0065524083 5.2438748e-07 -2.6700235e-07 6.4822008e-06 -4.642036e-06 -0.0065524083 0 23728400 -0.0065524144 -0.0065524144 5.1326409e-07 -2.604054e-07 6.3316229e-06 -4.5314252e-06 -0.0065524144 0 23728500 -0.0065524203 -0.0065524203 5.0229123e-07 -2.5409516e-07 6.1859069e-06 -4.424938e-06 -0.0065524203 0 23728600 -0.0065524261 -0.0065524261 4.9147887e-07 -2.4805523e-07 6.04487e-06 -4.3223781e-06 -0.0065524261 0 23728700 -0.0065524318 -0.0065524318 4.8083549e-07 -2.422703e-07 5.908337e-06 -4.2235602e-06 -0.0065524318 0 23728800 -0.0065524374 -0.0065524374 4.7036819e-07 -2.3672609e-07 5.7761401e-06 -4.1283094e-06 -0.0065524374 0 23728900 -0.0065524428 -0.0065524428 4.6008285e-07 -2.3140924e-07 5.6481182e-06 -4.0364604e-06 -0.0065524428 0 23729000 -0.0065524481 -0.0065524481 4.4998424e-07 -2.2630722e-07 5.524117e-06 -3.9478571e-06 -0.0065524481 0 23729100 -0.0065524533 -0.0065524533 4.4007612e-07 -2.2140835e-07 5.4039885e-06 -3.8623518e-06 -0.0065524533 0 23729200 -0.0065524585 -0.0065524585 4.3036138e-07 -2.1670169e-07 5.2875906e-06 -3.7798048e-06 -0.0065524585 0 23729300 -0.0065524635 -0.0065524635 4.2084206e-07 -2.1217696e-07 5.1747872e-06 -3.700084e-06 -0.0065524635 0 23729400 -0.0065524684 -0.0065524684 4.1151952e-07 -2.0782457e-07 5.0654473e-06 -3.6230642e-06 -0.0065524684 0 23729500 -0.0065524733 -0.0065524733 4.0239443e-07 -2.0363551e-07 4.9594457e-06 -3.5486269e-06 -0.0065524733 0 23729600 -0.006552478 -0.006552478 3.9346692e-07 -1.9960133e-07 4.8566618e-06 -3.4766597e-06 -0.006552478 0 23729700 -0.0065524827 -0.0065524827 3.8473661e-07 -1.957141e-07 4.7569801e-06 -3.4070561e-06 -0.0065524827 0 23729800 -0.0065524872 -0.0065524872 3.7620263e-07 -1.9196638e-07 4.6602895e-06 -3.3397152e-06 -0.0065524872 0 23729900 -0.0065524917 -0.0065524917 3.6786373e-07 -1.8835118e-07 4.5664835e-06 -3.2745411e-06 -0.0065524917 0 23730000 -0.0065524962 -0.0065524962 3.597183e-07 -1.8486194e-07 4.4754596e-06 -3.2114428e-06 -0.0065524962 0 23730100 -0.0065525005 -0.0065525005 3.5176443e-07 -1.8149248e-07 4.3871196e-06 -3.1503338e-06 -0.0065525005 0 23730200 -0.0065525048 -0.0065525048 3.439999e-07 -1.78237e-07 4.301369e-06 -3.0911323e-06 -0.0065525048 0 23730300 -0.006552509 -0.006552509 3.3642233e-07 -1.7509002e-07 4.2181169e-06 -3.03376e-06 -0.006552509 0 23730400 -0.0065525131 -0.0065525131 3.2902904e-07 -1.7204641e-07 4.1372763e-06 -2.9781427e-06 -0.0065525131 0 23730500 -0.0065525172 -0.0065525172 3.2181725e-07 -1.6910132e-07 4.0587632e-06 -2.9242101e-06 -0.0065525172 0 23730600 -0.0065525212 -0.0065525212 3.1478399e-07 -1.6625016e-07 3.982497e-06 -2.8718948e-06 -0.0065525212 0 23730700 -0.0065525252 -0.0065525252 3.0792619e-07 -1.6348867e-07 3.9084002e-06 -2.821133e-06 -0.0065525252 0 23730800 -0.0065525291 -0.0065525291 3.0124066e-07 -1.6081274e-07 3.8363984e-06 -2.7718637e-06 -0.0065525291 0 23730900 -0.0065525329 -0.0065525329 2.9472414e-07 -1.5821856e-07 3.76642e-06 -2.724029e-06 -0.0065525329 0 23731000 -0.0065525367 -0.0065525367 2.8837332e-07 -1.557025e-07 3.6983959e-06 -2.6775735e-06 -0.0065525367 0 23731100 -0.0065525404 -0.0065525404 2.8218479e-07 -1.5326113e-07 3.63226e-06 -2.6324445e-06 -0.0065525404 0 23731200 -0.0065525441 -0.0065525441 2.7615515e-07 -1.5089124e-07 3.5679485e-06 -2.5885918e-06 -0.0065525441 0 23731300 -0.0065525477 -0.0065525477 2.7028097e-07 -1.4858975e-07 3.5053999e-06 -2.5459673e-06 -0.0065525477 0 23731400 -0.0065525513 -0.0065525513 2.6455879e-07 -1.4635377e-07 3.4445554e-06 -2.5045252e-06 -0.0065525513 0 23731500 -0.0065525548 -0.0065525548 2.5898518e-07 -1.4418057e-07 3.385358e-06 -2.4642219e-06 -0.0065525548 0 23731600 -0.0065525583 -0.0065525583 2.5355669e-07 -1.4206755e-07 3.3277531e-06 -2.4250155e-06 -0.0065525583 0 23731700 -0.0065525617 -0.0065525617 2.482699e-07 -1.4001224e-07 3.2716879e-06 -2.386866e-06 -0.0065525617 0 23731800 -0.0065525651 -0.0065525651 2.4312139e-07 -1.3801232e-07 3.2171119e-06 -2.3497354e-06 -0.0065525651 0 23731900 -0.0065525684 -0.0065525684 2.3810783e-07 -1.3606556e-07 3.1639762e-06 -2.3135871e-06 -0.0065525684 0 23732000 -0.0065525717 -0.0065525717 2.3322587e-07 -1.3416988e-07 3.1122338e-06 -2.2783863e-06 -0.0065525717 0 23732100 -0.006552575 -0.006552575 2.284722e-07 -1.3232328e-07 3.0618393e-06 -2.2440995e-06 -0.006552575 0 23732200 -0.0065525782 -0.0065525782 2.2384357e-07 -1.3052387e-07 3.0127493e-06 -2.2106947e-06 -0.0065525782 0 23732300 -0.0065525814 -0.0065525814 2.193368e-07 -1.2876984e-07 2.9649216e-06 -2.1781413e-06 -0.0065525814 0 23732400 -0.0065525845 -0.0065525845 2.1494871e-07 -1.270595e-07 2.9183157e-06 -2.1464101e-06 -0.0065525845 0 23732500 -0.0065525876 -0.0065525876 2.1067622e-07 -1.253912e-07 2.8728927e-06 -2.1154729e-06 -0.0065525876 0 23732600 -0.0065525907 -0.0065525907 2.0651628e-07 -1.2376339e-07 2.8286149e-06 -2.0853027e-06 -0.0065525907 0 23732700 -0.0065525937 -0.0065525937 2.024659e-07 -1.2217461e-07 2.7854461e-06 -2.0558738e-06 -0.0065525937 0 23732800 -0.0065525967 -0.0065525967 1.9852215e-07 -1.2062344e-07 2.7433513e-06 -2.0271614e-06 -0.0065525967 0 23732900 -0.0065525997 -0.0065525997 1.9468216e-07 -1.1910855e-07 2.7022968e-06 -1.9991418e-06 -0.0065525997 0 23733000 -0.0065526026 -0.0065526026 1.9094313e-07 -1.1762864e-07 2.6622501e-06 -1.9717921e-06 -0.0065526026 0 23733100 -0.0065526055 -0.0065526055 1.873023e-07 -1.1618253e-07 2.6231799e-06 -1.9450905e-06 -0.0065526055 0 23733200 -0.0065526083 -0.0065526083 1.8375699e-07 -1.1476903e-07 2.585056e-06 -1.919016e-06 -0.0065526083 0 23733300 -0.0065526112 -0.0065526112 1.8030457e-07 -1.1338703e-07 2.5478492e-06 -1.8935484e-06 -0.0065526112 0 23733400 -0.006552614 -0.006552614 1.7694249e-07 -1.1203547e-07 2.5115313e-06 -1.8686683e-06 -0.006552614 0 23733500 -0.0065526167 -0.0065526167 1.7366823e-07 -1.1071333e-07 2.4760752e-06 -1.8443572e-06 -0.0065526167 0 23733600 -0.0065526195 -0.0065526195 1.7047936e-07 -1.0941966e-07 2.4414548e-06 -1.820597e-06 -0.0065526195 0 23733700 -0.0065526222 -0.0065526222 1.6737349e-07 -1.0815351e-07 2.4076447e-06 -1.7973707e-06 -0.0065526222 0 23733800 -0.0065526248 -0.0065526248 1.6434832e-07 -1.06914e-07 2.3746205e-06 -1.7746616e-06 -0.0065526248 0 23733878 -0.0065526269 -0.0065526269 1.6204323e-07 -1.0596513e-07 2.3493921e-06 -1.7572973e-06 -0.0065526269 0 Loop time of 43.9867 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655172991582 -0.00655262688755 -0.00655262691396 Force two-norm initial, final = 7.77301e-05 5.13884e-06 Force max component initial, final = 7.52376e-05 1.26321e-06 Final line search alpha, max atom move = 1 1.26321e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.867 | 39.867 | 39.867 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88908 | 0.88908 | 0.88908 | 0.0 | 2.02 Output | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 0.01 Modify | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.12 Other | | 3.176 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23733878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23733878 -0.0065461909 -0.0065461909 0.0087241734 -0.0012641996 -0.0011358378 0.028572557 -0.0065461909 0 23733900 -0.0065462313 -0.0065462313 0.00037291713 -0.0014967557 -0.0013156618 0.0039311689 -0.0065462313 0 23734000 -0.0065462663 -0.0065462663 9.2432273e-07 1.3077892e-06 2.2329789e-05 -2.086461e-05 -0.0065462663 0 23734100 -0.0065462987 -0.0065462987 9.7458045e-07 2.486003e-06 2.1824451e-05 -2.1386712e-05 -0.0065462987 0 23734200 -0.0065463292 -0.0065463292 1.0231987e-06 2.4294435e-06 2.1096343e-05 -2.0456191e-05 -0.0065463292 0 23734300 -0.0065463582 -0.0065463582 1.0639166e-06 2.371714e-06 2.0399287e-05 -1.9579251e-05 -0.0065463582 0 23734400 -0.0065463857 -0.0065463857 1.0975235e-06 2.3146639e-06 1.9730789e-05 -1.8752883e-05 -0.0065463857 0 23734500 -0.0065464118 -0.0065464118 1.1247403e-06 2.2583873e-06 1.9089505e-05 -1.7973672e-05 -0.0065464118 0 23734600 -0.0065464365 -0.0065464365 1.1462221e-06 2.2029608e-06 1.8474166e-05 -1.723846e-05 -0.0065464365 0 23734700 -0.0065464601 -0.0065464601 1.1625641e-06 2.1484489e-06 1.7883569e-05 -1.6544325e-05 -0.0065464601 0 23734800 -0.0065464826 -0.0065464826 1.1743071e-06 2.094905e-06 1.7316575e-05 -1.5888558e-05 -0.0065464826 0 23734900 -0.0065465039 -0.0065465039 1.181942e-06 2.0423732e-06 1.6772105e-05 -1.5268652e-05 -0.0065465039 0 23735000 -0.0065465244 -0.0065465244 1.1859146e-06 1.9908885e-06 1.6249137e-05 -1.4682282e-05 -0.0065465244 0 23735100 -0.0065465439 -0.0065465439 1.1866294e-06 1.9404786e-06 1.57467e-05 -1.4127291e-05 -0.0065465439 0 23735200 -0.0065465625 -0.0065465625 1.1844534e-06 1.8911642e-06 1.5263874e-05 -1.3601678e-05 -0.0065465625 0 23735300 -0.0065465803 -0.0065465803 1.1797195e-06 1.84296e-06 1.4799783e-05 -1.3103584e-05 -0.0065465803 0 23735400 -0.0065465974 -0.0065465974 1.1727294e-06 1.7958753e-06 1.4353598e-05 -1.2631286e-05 -0.0065465974 0 23735500 -0.0065466138 -0.0065466138 1.1637562e-06 1.7499149e-06 1.3924531e-05 -1.2183177e-05 -0.0065466138 0 23735600 -0.0065466295 -0.0065466295 1.1530474e-06 1.7050791e-06 1.351183e-05 -1.1757767e-05 -0.0065466295 0 23735700 -0.0065466446 -0.0065466446 1.1408268e-06 1.6613649e-06 1.3114784e-05 -1.1353668e-05 -0.0065466446 0 23735800 -0.0065466591 -0.0065466591 1.1272969e-06 1.6187659e-06 1.2732714e-05 -1.0969589e-05 -0.0065466591 0 23735900 -0.0065466731 -0.0065466731 1.1126405e-06 1.5772732e-06 1.2364975e-05 -1.0604327e-05 -0.0065466731 0 23736000 -0.0065466866 -0.0065466866 1.0970227e-06 1.5368752e-06 1.2010954e-05 -1.0256761e-05 -0.0065466866 0 23736100 -0.0065466996 -0.0065466996 1.0805923e-06 1.4975584e-06 1.1670064e-05 -9.9258458e-06 -0.0065466996 0 23736200 -0.0065467121 -0.0065467121 1.0634834e-06 1.4593075e-06 1.134175e-05 -9.6106075e-06 -0.0065467121 0 23736300 -0.0065467242 -0.0065467242 1.0458168e-06 1.4221058e-06 1.1025481e-05 -9.3101366e-06 -0.0065467242 0 23736400 -0.0065467359 -0.0065467359 1.0277008e-06 1.3859351e-06 1.0720751e-05 -9.0235839e-06 -0.0065467359 0 23736500 -0.0065467472 -0.0065467472 1.0092329e-06 1.3507764e-06 1.0427079e-05 -8.7501565e-06 -0.0065467472 0 23736600 -0.0065467582 -0.0065467582 9.9050036e-07 1.3166097e-06 1.0144004e-05 -8.4891131e-06 -0.0065467582 0 23736700 -0.0065467688 -0.0065467688 9.7158111e-07 1.2834145e-06 9.8710895e-06 -8.2397606e-06 -0.0065467688 0 23736800 -0.0065467791 -0.0065467791 9.525449e-07 1.2511695e-06 9.6079159e-06 -8.0014506e-06 -0.0065467791 0 23736900 -0.0065467891 -0.0065467891 9.3345384e-07 1.2198531e-06 9.3540846e-06 -7.7735762e-06 -0.0065467891 0 23737000 -0.0065467988 -0.0065467988 9.1436312e-07 1.1894435e-06 9.1092147e-06 -7.5555688e-06 -0.0065467988 0 23737100 -0.0065468083 -0.0065468083 8.9532171e-07 1.1599188e-06 8.8729425e-06 -7.3468961e-06 -0.0065468083 0 23737200 -0.0065468175 -0.0065468175 8.7637287e-07 1.1312567e-06 8.6449207e-06 -7.1470588e-06 -0.0065468175 0 23737300 -0.0065468264 -0.0065468264 8.575547e-07 1.1034352e-06 8.4248176e-06 -6.9555887e-06 -0.0065468264 0 23737400 -0.0065468351 -0.0065468351 8.3890068e-07 1.0764323e-06 8.2123161e-06 -6.7720464e-06 -0.0065468351 0 23737500 -0.0065468436 -0.0065468436 8.2044001e-07 1.050226e-06 8.0071134e-06 -6.5960194e-06 -0.0065468436 0 23737600 -0.0065468519 -0.0065468519 8.021981e-07 1.0247946e-06 7.8089199e-06 -6.4271203e-06 -0.0065468519 0 23737700 -0.00654686 -0.00654686 7.8419687e-07 1.0001167e-06 7.6174589e-06 -6.2649849e-06 -0.00654686 0 23737800 -0.0065468678 -0.0065468678 7.6645515e-07 9.7617104e-07 7.4324654e-06 -6.109271e-06 -0.0065468678 0 23737900 -0.0065468755 -0.0065468755 7.4898892e-07 9.5293674e-07 7.2536865e-06 -5.9596565e-06 -0.0065468755 0 23738000 -0.0065468831 -0.0065468831 7.3181162e-07 9.3039325e-07 7.0808798e-06 -5.8158382e-06 -0.0065468831 0 23738100 -0.0065468904 -0.0065468904 7.149344e-07 9.0852041e-07 6.9138136e-06 -5.6775309e-06 -0.0065468904 0 23738200 -0.0065468976 -0.0065468976 6.9836634e-07 8.872984e-07 6.7522661e-06 -5.5444655e-06 -0.0065468976 0 23738300 -0.0065469047 -0.0065469047 6.8211467e-07 8.6670783e-07 6.5960249e-06 -5.4163887e-06 -0.0065469047 0 23738400 -0.0065469116 -0.0065469116 6.6618496e-07 8.4672973e-07 6.4448868e-06 -5.2930616e-06 -0.0065469116 0 23738500 -0.0065469183 -0.0065469183 6.5058131e-07 8.2734556e-07 6.2986571e-06 -5.1742587e-06 -0.0065469183 0 23738600 -0.006546925 -0.006546925 6.3530645e-07 8.0853718e-07 6.1571493e-06 -5.0597672e-06 -0.006546925 0 23738700 -0.0065469315 -0.0065469315 6.2036194e-07 7.9028694e-07 6.0201849e-06 -4.9493861e-06 -0.0065469315 0 23738800 -0.0065469379 -0.0065469379 6.057483e-07 7.7257759e-07 5.8875928e-06 -4.8429255e-06 -0.0065469379 0 23738900 -0.0065469441 -0.0065469441 5.9146508e-07 7.5539233e-07 5.759209e-06 -4.7402061e-06 -0.0065469441 0 23739000 -0.0065469503 -0.0065469503 5.7751102e-07 7.3871484e-07 5.6348763e-06 -4.6410581e-06 -0.0065469503 0 23739100 -0.0065469563 -0.0065469563 5.6388412e-07 7.2252921e-07 5.5144442e-06 -4.545321e-06 -0.0065469563 0 23739200 -0.0065469622 -0.0065469622 5.5058174e-07 7.0681994e-07 5.3977681e-06 -4.4528428e-06 -0.0065469622 0 23739300 -0.0065469681 -0.0065469681 5.3760067e-07 6.9157206e-07 5.2847095e-06 -4.3634796e-06 -0.0065469681 0 23739400 -0.0065469738 -0.0065469738 5.2493721e-07 6.7677093e-07 5.1751357e-06 -4.277095e-06 -0.0065469738 0 23739500 -0.0065469794 -0.0065469794 5.1258723e-07 6.6240238e-07 5.0689192e-06 -4.1935599e-06 -0.0065469794 0 23739600 -0.006546985 -0.006546985 5.0054625e-07 6.4845265e-07 4.9659378e-06 -4.1127517e-06 -0.006546985 0 23739700 -0.0065469904 -0.0065469904 4.8880946e-07 6.3490841e-07 4.8660741e-06 -4.0345542e-06 -0.0065469904 0 23739800 -0.0065469958 -0.0065469958 4.7737179e-07 6.2175671e-07 4.7692157e-06 -3.958857e-06 -0.0065469958 0 23739900 -0.0065470011 -0.0065470011 4.6622795e-07 6.0898499e-07 4.6752544e-06 -3.8855556e-06 -0.0065470011 0 23740000 -0.0065470063 -0.0065470063 4.5537248e-07 5.965811e-07 4.5840866e-06 -3.8145503e-06 -0.0065470063 0 23740100 -0.0065470115 -0.0065470115 4.4479977e-07 5.8453325e-07 4.4956127e-06 -3.7457466e-06 -0.0065470115 0 23740200 -0.0065470165 -0.0065470165 4.3450408e-07 5.7283003e-07 4.4097369e-06 -3.6790547e-06 -0.0065470165 0 23740300 -0.0065470215 -0.0065470215 4.244796e-07 5.6146039e-07 4.3263676e-06 -3.6143892e-06 -0.0065470215 0 23740400 -0.0065470264 -0.0065470264 4.1472045e-07 5.5041363e-07 4.2454164e-06 -3.5516687e-06 -0.0065470264 0 23740500 -0.0065470313 -0.0065470313 4.0522074e-07 5.3967938e-07 4.1667986e-06 -3.4908158e-06 -0.0065470313 0 23740600 -0.0065470361 -0.0065470361 3.9597454e-07 5.2924762e-07 4.0904328e-06 -3.4317568e-06 -0.0065470361 0 23740700 -0.0065470408 -0.0065470408 3.8697593e-07 5.1910867e-07 4.0162408e-06 -3.3744216e-06 -0.0065470408 0 23740800 -0.0065470454 -0.0065470454 3.78219e-07 5.0925313e-07 3.9441472e-06 -3.3187433e-06 -0.0065470454 0 23740900 -0.00654705 -0.00654705 3.6969787e-07 4.996719e-07 3.8740798e-06 -3.2646581e-06 -0.00654705 0 23741000 -0.0065470546 -0.0065470546 3.6140671e-07 4.9035624e-07 3.8059691e-06 -3.2121052e-06 -0.0065470546 0 23741100 -0.0065470591 -0.0065470591 3.5333976e-07 4.8129765e-07 3.7397482e-06 -3.1610266e-06 -0.0065470591 0 23741200 -0.0065470635 -0.0065470635 3.4549129e-07 4.724879e-07 3.6753529e-06 -3.1113669e-06 -0.0065470635 0 23741300 -0.0065470678 -0.0065470678 3.3785568e-07 4.6391907e-07 3.6127214e-06 -3.0630734e-06 -0.0065470678 0 23741400 -0.0065470722 -0.0065470722 3.3042737e-07 4.5558349e-07 3.5517941e-06 -3.0160955e-06 -0.0065470722 0 23741500 -0.0065470764 -0.0065470764 3.2320088e-07 4.4747373e-07 3.492514e-06 -2.970385e-06 -0.0065470764 0 23741600 -0.0065470806 -0.0065470806 3.1617084e-07 4.3958262e-07 3.4348258e-06 -2.9258959e-06 -0.0065470806 0 23741700 -0.0065470848 -0.0065470848 3.0933196e-07 4.3190325e-07 3.3786767e-06 -2.8825841e-06 -0.0065470848 0 23741800 -0.0065470889 -0.0065470889 3.0267906e-07 4.2442889e-07 3.3240157e-06 -2.8404074e-06 -0.0065470889 0 23741900 -0.006547093 -0.006547093 2.9620705e-07 4.1715307e-07 3.2707937e-06 -2.7993257e-06 -0.006547093 0 23742000 -0.006547097 -0.006547097 2.8991095e-07 4.1006956e-07 3.2189635e-06 -2.7593002e-06 -0.006547097 0 23742100 -0.006547101 -0.006547101 2.837859e-07 4.031723e-07 3.1684794e-06 -2.720294e-06 -0.006547101 0 23742200 -0.0065471049 -0.0065471049 2.7782712e-07 3.9645544e-07 3.1192979e-06 -2.682272e-06 -0.0065471049 0 23742300 -0.0065471088 -0.0065471088 2.7202996e-07 3.8991333e-07 3.0713766e-06 -2.6452e-06 -0.0065471088 0 23742400 -0.0065471127 -0.0065471127 2.6638986e-07 3.8354053e-07 3.0246749e-06 -2.6090458e-06 -0.0065471127 0 23742500 -0.0065471165 -0.0065471165 2.6090239e-07 3.7733175e-07 2.9791537e-06 -2.5737782e-06 -0.0065471165 0 23742600 -0.0065471202 -0.0065471202 2.5556322e-07 3.7128191e-07 2.9347752e-06 -2.5393674e-06 -0.0065471202 0 23742700 -0.006547124 -0.006547124 2.5036812e-07 3.6538608e-07 2.8915031e-06 -2.5057848e-06 -0.006547124 0 23742800 -0.0065471277 -0.0065471277 2.4531296e-07 3.5963949e-07 2.8493023e-06 -2.473003e-06 -0.0065471277 0 23742900 -0.0065471313 -0.0065471313 2.4039375e-07 3.5403756e-07 2.8081392e-06 -2.4409955e-06 -0.0065471313 0 23743000 -0.0065471349 -0.0065471349 2.3560657e-07 3.4857585e-07 2.7679811e-06 -2.4097373e-06 -0.0065471349 0 23743100 -0.0065471385 -0.0065471385 2.3094761e-07 3.4325005e-07 2.7287967e-06 -2.3792039e-06 -0.0065471385 0 23743200 -0.0065471421 -0.0065471421 2.2641318e-07 3.3805601e-07 2.6905556e-06 -2.3493721e-06 -0.0065471421 0 23743300 -0.0065471456 -0.0065471456 2.2199968e-07 3.3298973e-07 2.6532288e-06 -2.3202195e-06 -0.0065471456 0 23743400 -0.006547149 -0.006547149 2.177036e-07 3.2804734e-07 2.6167881e-06 -2.2917247e-06 -0.006547149 0 23743500 -0.0065471525 -0.0065471525 2.1352153e-07 3.2322507e-07 2.5812063e-06 -2.2638668e-06 -0.0065471525 0 23743600 -0.0065471559 -0.0065471559 2.0945016e-07 3.1851932e-07 2.5464572e-06 -2.236626e-06 -0.0065471559 0 23743700 -0.0065471593 -0.0065471593 2.054863e-07 3.1392659e-07 2.5125156e-06 -2.2099833e-06 -0.0065471593 0 23743800 -0.0065471626 -0.0065471626 2.0162679e-07 3.0944349e-07 2.4793571e-06 -2.1839202e-06 -0.0065471626 0 23743878 -0.0065471652 -0.0065471652 1.9868687e-07 3.0602065e-07 2.4540218e-06 -2.1639819e-06 -0.0065471652 0 Loop time of 44.0084 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654619085469 -0.00654716515992 -0.00654716519297 Force two-norm initial, final = 7.80375e-05 5.74863e-06 Force max component initial, final = 7.55193e-05 1.36307e-06 Final line search alpha, max atom move = 1 1.36307e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.653 | 39.653 | 39.653 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8927 | 0.8927 | 0.8927 | 0.0 | 2.03 Output | 0.0033507 | 0.0033507 | 0.0033507 | 0.0 | 0.01 Modify | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.12 Other | | 3.408 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23743878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23743878 -0.0065411889 -0.0065411889 0.0082365482 -0.0018576912 -0.00069202214 0.027259358 -0.0065411889 0 23743900 -0.006541226 -0.006541226 0.00035487598 -0.0015551936 -0.0011237659 0.0037435874 -0.006541226 0 23744000 -0.0065412585 -0.0065412585 1.6024251e-06 4.5942669e-06 2.1345613e-05 -2.1132604e-05 -0.0065412585 0 23744100 -0.0065412886 -0.0065412886 1.6185596e-06 5.8704625e-06 2.0561098e-05 -2.1575882e-05 -0.0065412886 0 23744200 -0.0065413172 -0.0065413172 1.6352406e-06 5.6955991e-06 1.9879578e-05 -2.0669456e-05 -0.0065413172 0 23744300 -0.0065413443 -0.0065413443 1.6459587e-06 5.5242999e-06 1.9227832e-05 -1.9814256e-05 -0.0065413443 0 23744400 -0.00654137 -0.00654137 1.6513692e-06 5.3587999e-06 1.860274e-05 -1.9007433e-05 -0.00654137 0 23744500 -0.0065413946 -0.0065413946 1.6520695e-06 5.1989212e-06 1.8003049e-05 -1.8245762e-05 -0.0065413946 0 23744600 -0.0065414179 -0.0065414179 1.6486006e-06 5.0444834e-06 1.7427577e-05 -1.7526259e-05 -0.0065414179 0 23744700 -0.0065414402 -0.0065414402 1.6414518e-06 4.8953097e-06 1.6875206e-05 -1.684616e-05 -0.0065414402 0 23744800 -0.0065414615 -0.0065414615 1.631066e-06 4.7512274e-06 1.6344875e-05 -1.6202904e-05 -0.0065414615 0 23744900 -0.0065414818 -0.0065414818 1.6178434e-06 4.6120675e-06 1.5835579e-05 -1.5594117e-05 -0.0065414818 0 23745000 -0.0065415013 -0.0065415013 1.6021457e-06 4.4776653e-06 1.5346366e-05 -1.5017594e-05 -0.0065415013 0 23745100 -0.0065415199 -0.0065415199 1.5842995e-06 4.3478601e-06 1.4876331e-05 -1.4471293e-05 -0.0065415199 0 23745200 -0.0065415377 -0.0065415377 1.5645994e-06 4.2224958e-06 1.4424616e-05 -1.3953314e-05 -0.0065415377 0 23745300 -0.0065415549 -0.0065415549 1.5433111e-06 4.10142e-06 1.3990405e-05 -1.3461892e-05 -0.0065415549 0 23745400 -0.0065415714 -0.0065415714 1.5206738e-06 3.9844852e-06 1.3572925e-05 -1.2995388e-05 -0.0065415714 0 23745500 -0.0065415872 -0.0065415872 1.4969029e-06 3.8715477e-06 1.3171438e-05 -1.2552277e-05 -0.0065415872 0 23745600 -0.0065416024 -0.0065416024 1.472192e-06 3.7624684e-06 1.2785246e-05 -1.2131139e-05 -0.0065416024 0 23745700 -0.0065416171 -0.0065416171 1.4467148e-06 3.6571121e-06 1.2413683e-05 -1.1730651e-05 -0.0065416171 0 23745800 -0.0065416313 -0.0065416313 1.4206273e-06 3.555348e-06 1.2056117e-05 -1.1349583e-05 -0.0065416313 0 23745900 -0.006541645 -0.006541645 1.3940688e-06 3.4570493e-06 1.1711945e-05 -1.0986788e-05 -0.006541645 0 23746000 -0.0065416582 -0.0065416582 1.3671642e-06 3.3620933e-06 1.1380593e-05 -1.0641194e-05 -0.0065416582 0 23746100 -0.006541671 -0.006541671 1.3400247e-06 3.2703614e-06 1.1061516e-05 -1.0311803e-05 -0.006541671 0 23746200 -0.0065416833 -0.0065416833 1.3127495e-06 3.1817386e-06 1.0754193e-05 -9.9976829e-06 -0.0065416833 0 23746300 -0.0065416953 -0.0065416953 1.2854266e-06 3.096114e-06 1.0458129e-05 -9.6979632e-06 -0.0065416953 0 23746400 -0.006541707 -0.006541707 1.2581339e-06 3.0133803e-06 1.0172851e-05 -9.4118299e-06 -0.006541707 0 23746500 -0.0065417182 -0.0065417182 1.2309405e-06 2.9334339e-06 9.8979101e-06 -9.1385224e-06 -0.0065417182 0 23746600 -0.0065417292 -0.0065417292 1.2039071e-06 2.8561747e-06 9.6328756e-06 -8.8773289e-06 -0.0065417292 0 23746700 -0.0065417398 -0.0065417398 1.177087e-06 2.7815061e-06 9.3773383e-06 -8.6275834e-06 -0.0065417398 0 23746800 -0.0065417502 -0.0065417502 1.1505268e-06 2.7093349e-06 9.1309073e-06 -8.388662e-06 -0.0065417502 0 23746900 -0.0065417603 -0.0065417603 1.1242669e-06 2.6395712e-06 8.8932098e-06 -8.1599804e-06 -0.0065417603 0 23747000 -0.0065417701 -0.0065417701 1.0983424e-06 2.5721281e-06 8.6638897e-06 -7.9409907e-06 -0.0065417701 0 23747100 -0.0065417796 -0.0065417796 1.0727833e-06 2.5069221e-06 8.442607e-06 -7.7311793e-06 -0.0065417796 0 23747200 -0.006541789 -0.006541789 1.0476151e-06 2.4438723e-06 8.229037e-06 -7.5300639e-06 -0.006541789 0 23747300 -0.0065417981 -0.0065417981 1.0228595e-06 2.382901e-06 8.0228697e-06 -7.3371921e-06 -0.0065417981 0 23747400 -0.006541807 -0.006541807 9.9853444e-07 2.3239332e-06 7.8238087e-06 -7.1521387e-06 -0.006541807 0 23747500 -0.0065418157 -0.0065418157 9.746545e-07 2.2668968e-06 7.6315709e-06 -6.9745041e-06 -0.0065418157 0 23747600 -0.0065418242 -0.0065418242 9.5123152e-07 2.2117219e-06 7.4458854e-06 -6.8039128e-06 -0.0065418242 0 23747700 -0.0065418325 -0.0065418325 9.2827462e-07 2.1583417e-06 7.2664935e-06 -6.6400114e-06 -0.0065418325 0 23747800 -0.0065418406 -0.0065418406 9.0579065e-07 2.1066914e-06 7.0931478e-06 -6.4824672e-06 -0.0065418406 0 23747900 -0.0065418486 -0.0065418486 8.8378432e-07 2.0567089e-06 6.9256114e-06 -6.3309673e-06 -0.0065418486 0 23748000 -0.0065418564 -0.0065418564 8.6225851e-07 2.0083341e-06 6.7636579e-06 -6.1852164e-06 -0.0065418564 0 23748100 -0.006541864 -0.006541864 8.4121444e-07 1.9615094e-06 6.6070706e-06 -6.0449367e-06 -0.006541864 0 23748200 -0.0065418715 -0.0065418715 8.2065186e-07 1.9161791e-06 6.4556422e-06 -5.9098657e-06 -0.0065418715 0 23748300 -0.0065418789 -0.0065418789 8.0056922e-07 1.8722898e-06 6.3091741e-06 -5.7797562e-06 -0.0065418789 0 23748400 -0.0065418861 -0.0065418861 7.8096384e-07 1.8297898e-06 6.1674762e-06 -5.6543745e-06 -0.0065418861 0 23748500 -0.0065418932 -0.0065418932 7.6183202e-07 1.7886296e-06 6.0303666e-06 -5.5335002e-06 -0.0065418932 0 23748600 -0.0065419002 -0.0065419002 7.4316918e-07 1.7487615e-06 5.8976709e-06 -5.4169248e-06 -0.0065419002 0 23748700 -0.0065419071 -0.0065419071 7.2497001e-07 1.7101393e-06 5.7692222e-06 -5.3044515e-06 -0.0065419071 0 23748800 -0.0065419138 -0.0065419138 7.0722849e-07 1.6727188e-06 5.6448605e-06 -5.1958939e-06 -0.0065419138 0 23748900 -0.0065419204 -0.0065419204 6.8993809e-07 1.6364575e-06 5.5244326e-06 -5.0910758e-06 -0.0065419204 0 23749000 -0.006541927 -0.006541927 6.7309174e-07 1.6013143e-06 5.4077914e-06 -4.9898304e-06 -0.006541927 0 23749100 -0.0065419334 -0.0065419334 6.56682e-07 1.5672496e-06 5.2947962e-06 -4.8919998e-06 -0.0065419334 0 23749200 -0.0065419397 -0.0065419397 6.4070106e-07 1.5342255e-06 5.1853119e-06 -4.7974343e-06 -0.0065419397 0 23749300 -0.0065419459 -0.0065419459 6.2514087e-07 1.5022054e-06 5.0792092e-06 -4.705992e-06 -0.0065419459 0 23749400 -0.0065419521 -0.0065419521 6.0999313e-07 1.471154e-06 4.9763637e-06 -4.6175384e-06 -0.0065419521 0 23749500 -0.0065419581 -0.0065419581 5.9524936e-07 1.4410375e-06 4.8766565e-06 -4.5319459e-06 -0.0065419581 0 23749600 -0.0065419641 -0.0065419641 5.8090096e-07 1.4118231e-06 4.7799732e-06 -4.4490935e-06 -0.0065419641 0 23749700 -0.0065419699 -0.0065419699 5.6693924e-07 1.3834795e-06 4.6862042e-06 -4.3688661e-06 -0.0065419699 0 23749800 -0.0065419757 -0.0065419757 5.5335546e-07 1.3559765e-06 4.5952444e-06 -4.2911545e-06 -0.0065419757 0 23749900 -0.0065419814 -0.0065419814 5.4014084e-07 1.3292847e-06 4.5069927e-06 -4.2158549e-06 -0.0065419814 0 23750000 -0.0065419871 -0.0065419871 5.272866e-07 1.3033764e-06 4.4213521e-06 -4.1428687e-06 -0.0065419871 0 23750100 -0.0065419926 -0.0065419926 5.1478401e-07 1.2782243e-06 4.3382297e-06 -4.072102e-06 -0.0065419926 0 23750200 -0.0065419981 -0.0065419981 5.0262437e-07 1.2538026e-06 4.2575361e-06 -4.0034656e-06 -0.0065419981 0 23750300 -0.0065420036 -0.0065420036 4.9079905e-07 1.2300862e-06 4.1791854e-06 -3.9368744e-06 -0.0065420036 0 23750400 -0.0065420089 -0.0065420089 4.792995e-07 1.2070511e-06 4.1030951e-06 -3.8722476e-06 -0.0065420089 0 23750500 -0.0065420142 -0.0065420142 4.6811729e-07 1.1846739e-06 4.0291862e-06 -3.8095082e-06 -0.0065420142 0 23750600 -0.0065420194 -0.0065420194 4.5724408e-07 1.1629324e-06 3.9573824e-06 -3.7485826e-06 -0.0065420194 0 23750700 -0.0065420246 -0.0065420246 4.4667163e-07 1.1418051e-06 3.8876107e-06 -3.6894009e-06 -0.0065420246 0 23750800 -0.0065420297 -0.0065420297 4.3639189e-07 1.1212712e-06 3.8198008e-06 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-3.1802107e-06 -0.0065420731 0 23751800 -0.0065420777 -0.0065420777 3.4802038e-07 9.4452042e-07 3.2359488e-06 -3.1364081e-06 -0.0065420777 0 23751900 -0.0065420822 -0.0065420822 3.4046979e-07 9.2934502e-07 3.1857839e-06 -3.0937196e-06 -0.0065420822 0 23752000 -0.0065420867 -0.0065420867 3.3312685e-07 9.1456626e-07 3.1369206e-06 -3.0521064e-06 -0.0065420867 0 23752100 -0.0065420911 -0.0065420911 3.2598553e-07 9.0017136e-07 3.0893165e-06 -3.0115312e-06 -0.0065420911 0 23752200 -0.0065420955 -0.0065420955 3.1903994e-07 8.8614799e-07 3.0429305e-06 -2.9719586e-06 -0.0065420955 0 23752300 -0.0065420999 -0.0065420999 3.1228435e-07 8.7248424e-07 2.9977232e-06 -2.9333544e-06 -0.0065420999 0 23752400 -0.0065421042 -0.0065421042 3.057132e-07 8.5916866e-07 2.9536569e-06 -2.8956859e-06 -0.0065421042 0 23752500 -0.0065421085 -0.0065421085 2.9932108e-07 8.4619021e-07 2.9106948e-06 -2.8589218e-06 -0.0065421085 0 23752600 -0.0065421127 -0.0065421127 2.931027e-07 8.3353822e-07 2.8688017e-06 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-0.0065421491 0 23753600 -0.0065421529 -0.0065421529 2.3941859e-07 7.2288086e-07 2.501774e-06 -2.5063992e-06 -0.0065421529 0 23753700 -0.0065421568 -0.0065421568 2.3480405e-07 7.1321491e-07 2.4696486e-06 -2.4784513e-06 -0.0065421568 0 23753800 -0.0065421606 -0.0065421606 2.3031074e-07 7.0377327e-07 2.4382563e-06 -2.4510973e-06 -0.0065421606 0 23753878 -0.0065421635 -0.0065421635 2.2688781e-07 6.9656018e-07 2.4142651e-06 -2.4301619e-06 -0.0065421635 0 Loop time of 43.6316 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654118891607 -0.0065421634788 -0.00654216351643 Force two-norm initial, final = 7.45963e-05 6.13417e-06 Force max component initial, final = 7.20893e-05 1.39893e-06 Final line search alpha, max atom move = 1 1.39893e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.362 | 39.362 | 39.362 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0883 | 1.0883 | 1.0883 | 0.0 | 2.49 Output | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.05 Modify | 0.026756 | 0.026756 | 0.026756 | 0.0 | 0.06 Other | | 3.131 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23753878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23753878 -0.0065369577 -0.0065369577 0.0072885215 -0.002602732 -0.00038853063 0.024856827 -0.0065369577 0 23753900 -0.0065369891 -0.0065369891 0.0003165213 -0.001583123 -0.00089849826 0.0034311852 -0.0065369891 0 23754000 -0.0065370171 -0.0065370171 2.11762e-06 6.7618806e-06 1.932413e-05 -1.973315e-05 -0.0065370171 0 23754100 -0.0065370431 -0.0065370431 2.1017363e-06 8.1718033e-06 1.8277813e-05 -2.0144408e-05 -0.0065370431 0 23754200 -0.0065370678 -0.0065370678 2.0884788e-06 7.9198784e-06 1.768233e-05 -1.9336772e-05 -0.0065370678 0 23754300 -0.0065370913 -0.0065370913 2.0714723e-06 7.6743515e-06 1.711348e-05 -1.8573415e-05 -0.0065370913 0 23754400 -0.0065371138 -0.0065371138 2.0511946e-06 7.4379679e-06 1.6567577e-05 -1.7851961e-05 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-3.2763722e-06 -0.0065377767 0 23761800 -0.0065377814 -0.0065377814 3.7586201e-07 1.3503368e-06 3.0112152e-06 -3.2339659e-06 -0.0065377814 0 23761900 -0.0065377861 -0.0065377861 3.6771982e-07 1.3296333e-06 2.9661398e-06 -3.1926135e-06 -0.0065377861 0 23762000 -0.0065377908 -0.0065377908 3.5980117e-07 1.309463e-06 2.9222194e-06 -3.1522789e-06 -0.0065377908 0 23762100 -0.0065377954 -0.0065377954 3.5209938e-07 1.2898088e-06 2.8794168e-06 -3.1129275e-06 -0.0065377954 0 23762200 -0.0065377999 -0.0065377999 3.4460801e-07 1.2706542e-06 2.8376957e-06 -3.0745259e-06 -0.0065377999 0 23762300 -0.0065378045 -0.0065378045 3.3732076e-07 1.2519831e-06 2.7970215e-06 -3.0370424e-06 -0.0065378045 0 23762400 -0.006537809 -0.006537809 3.3023154e-07 1.2337803e-06 2.7573607e-06 -3.0004464e-06 -0.006537809 0 23762500 -0.0065378134 -0.0065378134 3.2333444e-07 1.2160307e-06 2.7186811e-06 -2.9647085e-06 -0.0065378134 0 23762600 -0.0065378178 -0.0065378178 3.1662372e-07 1.1987202e-06 2.6809517e-06 -2.9298007e-06 -0.0065378178 0 23762700 -0.0065378222 -0.0065378222 3.1009381e-07 1.181835e-06 2.6441423e-06 -2.8956959e-06 -0.0065378222 0 23762800 -0.0065378266 -0.0065378266 3.0373929e-07 1.1653618e-06 2.6082243e-06 -2.8623681e-06 -0.0065378266 0 23762900 -0.0065378309 -0.0065378309 2.9755494e-07 1.1492876e-06 2.5731697e-06 -2.8297925e-06 -0.0065378309 0 23763000 -0.0065378352 -0.0065378352 2.9153568e-07 1.1336003e-06 2.5389517e-06 -2.797945e-06 -0.0065378352 0 23763100 -0.0065378394 -0.0065378394 2.8567657e-07 1.1182878e-06 2.5055445e-06 -2.7668026e-06 -0.0065378394 0 23763200 -0.0065378436 -0.0065378436 2.7997283e-07 1.1033386e-06 2.4729231e-06 -2.7363432e-06 -0.0065378436 0 23763300 -0.0065378478 -0.0065378478 2.7441985e-07 1.0887416e-06 2.4410634e-06 -2.7065455e-06 -0.0065378478 0 23763400 -0.0065378519 -0.0065378519 2.6901312e-07 1.0744862e-06 2.4099422e-06 -2.677389e-06 -0.0065378519 0 23763500 -0.006537856 -0.006537856 2.637483e-07 1.0605618e-06 2.3795371e-06 -2.648854e-06 -0.006537856 0 23763600 -0.0065378601 -0.0065378601 2.5862117e-07 1.0469587e-06 2.3498265e-06 -2.6209217e-06 -0.0065378601 0 23763700 -0.0065378642 -0.0065378642 2.5362765e-07 1.033667e-06 2.3207895e-06 -2.5935736e-06 -0.0065378642 0 23763800 -0.0065378682 -0.0065378682 2.4876378e-07 1.0206776e-06 2.292406e-06 -2.5667923e-06 -0.0065378682 0 23763878 -0.0065378713 -0.0065378713 2.4505749e-07 1.0107499e-06 2.270708e-06 -2.5462854e-06 -0.0065378713 0 Loop time of 43.8065 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653695770768 -0.00653787127716 -0.00653787131699 Force two-norm initial, final = 6.83123e-05 6.31103e-06 Force max component initial, final = 6.57721e-05 1.38124e-06 Final line search alpha, max atom move = 1 1.38124e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.287 | 39.287 | 39.287 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.219 | 1.219 | 1.219 | 0.0 | 2.78 Output | 0.036066 | 0.036066 | 0.036066 | 0.0 | 0.08 Modify | 0.071618 | 0.071618 | 0.071618 | 0.0 | 0.16 Other | | 3.193 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23763878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23763878 -0.0065332929 -0.0065332929 0.0065265575 -0.0022297118 -0.00019091275 0.022000297 -0.0065332929 0 23763900 -0.0065333176 -0.0065333176 0.00028499026 -0.0013862955 -0.00077669316 0.0030179594 -0.0065333176 0 23764000 -0.0065333406 -0.0065333406 2.4145828e-06 8.1210606e-06 1.6572369e-05 -1.7449682e-05 -0.0065333406 0 23764100 -0.006533362 -0.006533362 2.3758212e-06 9.2660145e-06 1.5683701e-05 -1.7822252e-05 -0.006533362 0 23764200 -0.0065333824 -0.0065333824 2.3407178e-06 8.9813001e-06 1.5186084e-05 -1.7145231e-05 -0.0065333824 0 23764300 -0.006533402 -0.006533402 2.3037426e-06 8.7048445e-06 1.4710368e-05 -1.6503984e-05 -0.006533402 0 23764400 -0.0065334207 -0.0065334207 2.2652111e-06 8.4388742e-06 1.4253434e-05 -1.5896675e-05 -0.0065334207 0 23764500 -0.0065334387 -0.0065334387 2.2254096e-06 8.1829563e-06 1.3814435e-05 -1.5321163e-05 -0.0065334387 0 23764600 -0.0065334559 -0.0065334559 2.1845941e-06 7.9366709e-06 1.3392571e-05 -1.477546e-05 -0.0065334559 0 23764700 -0.0065334724 -0.0065334724 2.142994e-06 7.699617e-06 1.2987082e-05 -1.4257717e-05 -0.0065334724 0 23764800 -0.0065334883 -0.0065334883 2.1008139e-06 7.4714117e-06 1.2597246e-05 -1.3766216e-05 -0.0065334883 0 23764900 -0.0065335036 -0.0065335036 2.058236e-06 7.2516894e-06 1.2222377e-05 -1.3299358e-05 -0.0065335036 0 23765000 -0.0065335183 -0.0065335183 2.0154228e-06 7.0401004e-06 1.1861821e-05 -1.2855653e-05 -0.0065335183 0 23765100 -0.0065335325 -0.0065335325 1.9725182e-06 6.8363109e-06 1.1514959e-05 -1.2433715e-05 -0.0065335325 0 23765200 -0.0065335463 -0.0065335463 1.9296497e-06 6.6400016e-06 1.1181198e-05 -1.2032251e-05 -0.0065335463 0 23765300 -0.0065335595 -0.0065335595 1.8869297e-06 6.4508675e-06 1.0859978e-05 -1.1650056e-05 -0.0065335595 0 23765400 -0.0065335723 -0.0065335723 1.8444572e-06 6.2686169e-06 1.0550761e-05 -1.1286006e-05 -0.0065335723 0 23765500 -0.0065335848 -0.0065335848 1.802319e-06 6.0929707e-06 1.0253038e-05 -1.0939052e-05 -0.0065335848 0 23765600 -0.0065335968 -0.0065335968 1.7605907e-06 5.9236624e-06 9.9663231e-06 -1.0608213e-05 -0.0065335968 0 23765700 -0.0065336085 -0.0065336085 1.7193381e-06 5.7604365e-06 9.6901524e-06 -1.0292575e-05 -0.0065336085 0 23765800 -0.0065336198 -0.0065336198 1.6786179e-06 5.6030491e-06 9.4240844e-06 -9.9912797e-06 -0.0065336198 0 23765900 -0.0065336309 -0.0065336309 1.6384788e-06 5.4512666e-06 9.1676979e-06 -9.703528e-06 -0.0065336309 0 23766000 -0.0065336416 -0.0065336416 1.5989621e-06 5.3048655e-06 8.9205911e-06 -9.4285704e-06 -0.0065336416 0 23766100 -0.006533652 -0.006533652 1.5601024e-06 5.1636319e-06 8.6823808e-06 -9.1657054e-06 -0.006533652 0 23766200 -0.0065336622 -0.0065336622 1.5219287e-06 5.0273609e-06 8.4527011e-06 -8.9142758e-06 -0.0065336622 0 23766300 -0.0065336721 -0.0065336721 1.4844646e-06 4.8958567e-06 8.2312029e-06 -8.6736658e-06 -0.0065336721 0 23766400 -0.0065336818 -0.0065336818 1.4477288e-06 4.7689315e-06 8.0175527e-06 -8.4432979e-06 -0.0065336818 0 23766500 -0.0065336912 -0.0065336912 1.4117359e-06 4.6464056e-06 7.8114322e-06 -8.2226302e-06 -0.0065336912 0 23766600 -0.0065337004 -0.0065337004 1.3764967e-06 4.528107e-06 7.6125373e-06 -8.0111542e-06 -0.0065337004 0 23766700 -0.0065337094 -0.0065337094 1.3420186e-06 4.4138708e-06 7.4205774e-06 -7.8083924e-06 -0.0065337094 0 23766800 -0.0065337183 -0.0065337183 1.308306e-06 4.3035391e-06 7.2352748e-06 -7.6138959e-06 -0.0065337183 0 23766900 -0.0065337269 -0.0065337269 1.2753606e-06 4.1969606e-06 7.056364e-06 -7.4272429e-06 -0.0065337269 0 23767000 -0.0065337354 -0.0065337354 1.2431817e-06 4.0939904e-06 6.8835914e-06 -7.2480366e-06 -0.0065337354 0 23767100 -0.0065337436 -0.0065337436 1.2117667e-06 3.9944896e-06 6.7167143e-06 -7.0759038e-06 -0.0065337436 0 23767200 -0.0065337518 -0.0065337518 1.1811109e-06 3.8983251e-06 6.5555005e-06 -6.9104929e-06 -0.0065337518 0 23767300 -0.0065337597 -0.0065337597 1.1512082e-06 3.8053693e-06 6.3997282e-06 -6.7514729e-06 -0.0065337597 0 23767400 -0.0065337676 -0.0065337676 1.122051e-06 3.7154999e-06 6.2491849e-06 -6.5985318e-06 -0.0065337676 0 23767500 -0.0065337753 -0.0065337753 1.0936305e-06 3.6285995e-06 6.1036673e-06 -6.4513754e-06 -0.0065337753 0 23767600 -0.0065337828 -0.0065337828 1.0659368e-06 3.5445559e-06 5.9629809e-06 -6.3097265e-06 -0.0065337828 0 23767700 -0.0065337903 -0.0065337903 1.0389592e-06 3.4632612e-06 5.8269394e-06 -6.173323e-06 -0.0065337903 0 23767800 -0.0065337976 -0.0065337976 1.0126862e-06 3.384612e-06 5.6953646e-06 -6.041918e-06 -0.0065337976 0 23767900 -0.0065338047 -0.0065338047 9.8710561e-07 3.308509e-06 5.5680855e-06 -5.9152777e-06 -0.0065338047 0 23768000 -0.0065338118 -0.0065338118 9.6220476e-07 3.2348573e-06 5.4449387e-06 -5.7931817e-06 -0.0065338118 0 23768100 -0.0065338188 -0.0065338188 9.3797052e-07 3.1635654e-06 5.3257674e-06 -5.6754213e-06 -0.0065338188 0 23768200 -0.0065338257 -0.0065338257 9.1438943e-07 3.0945459e-06 5.2104216e-06 -5.5617991e-06 -0.0065338257 0 23768300 -0.0065338324 -0.0065338324 8.9144775e-07 3.0277147e-06 5.0987572e-06 -5.4521286e-06 -0.0065338324 0 23768400 -0.0065338391 -0.0065338391 8.6913157e-07 2.9629911e-06 4.9906364e-06 -5.3462327e-06 -0.0065338391 0 23768500 -0.0065338457 -0.0065338457 8.4742679e-07 2.9002977e-06 4.8859269e-06 -5.2439443e-06 -0.0065338457 0 23768600 -0.0065338521 -0.0065338521 8.2631931e-07 2.8395603e-06 4.7845021e-06 -5.1451045e-06 -0.0065338521 0 23768700 -0.0065338585 -0.0065338585 8.0579496e-07 2.7807075e-06 4.6862404e-06 -5.049563e-06 -0.0065338585 0 23768800 -0.0065338648 -0.0065338648 7.8583958e-07 2.7236707e-06 4.5910252e-06 -4.9571771e-06 -0.0065338648 0 23768900 -0.0065338711 -0.0065338711 7.6643908e-07 2.6683843e-06 4.4987446e-06 -4.8678117e-06 -0.0065338711 0 23769000 -0.0065338772 -0.0065338772 7.4757949e-07 2.6147851e-06 4.4092914e-06 -4.781338e-06 -0.0065338772 0 23769100 -0.0065338833 -0.0065338833 7.2924689e-07 2.5628123e-06 4.3225627e-06 -4.6976344e-06 -0.0065338833 0 23769200 -0.0065338893 -0.0065338893 7.1142757e-07 2.5124078e-06 4.2384597e-06 -4.6165848e-06 -0.0065338893 0 23769300 -0.0065338953 -0.0065338953 6.9410798e-07 2.4635155e-06 4.1568875e-06 -4.5380791e-06 -0.0065338953 0 23769400 -0.0065339011 -0.0065339011 6.7727472e-07 2.4160817e-06 4.0777552e-06 -4.4620127e-06 -0.0065339011 0 23769500 -0.0065339069 -0.0065339069 6.6091463e-07 2.3700546e-06 4.0009753e-06 -4.3882861e-06 -0.0065339069 0 23769600 -0.0065339127 -0.0065339127 6.4501476e-07 2.3253847e-06 3.926464e-06 -4.3168044e-06 -0.0065339127 0 23769700 -0.0065339183 -0.0065339183 6.2956239e-07 2.2820241e-06 3.8541407e-06 -4.2474776e-06 -0.0065339183 0 23769800 -0.006533924 -0.006533924 6.1454506e-07 2.2399269e-06 3.783928e-06 -4.1802198e-06 -0.006533924 0 23769900 -0.0065339295 -0.0065339295 5.9995051e-07 2.1990492e-06 3.7157515e-06 -4.1149491e-06 -0.0065339295 0 23770000 -0.006533935 -0.006533935 5.8576678e-07 2.1593484e-06 3.6495398e-06 -4.0515878e-06 -0.006533935 0 23770100 -0.0065339405 -0.0065339405 5.7198216e-07 2.1207837e-06 3.5852242e-06 -3.9900615e-06 -0.0065339405 0 23770200 -0.0065339458 -0.0065339458 5.5858519e-07 2.0833161e-06 3.5227388e-06 -3.9302993e-06 -0.0065339458 0 23770300 -0.0065339512 -0.0065339512 5.455647e-07 2.0469076e-06 3.4620202e-06 -3.8722337e-06 -0.0065339512 0 23770400 -0.0065339565 -0.0065339565 5.3290975e-07 2.0115221e-06 3.4030074e-06 -3.8158003e-06 -0.0065339565 0 23770500 -0.0065339617 -0.0065339617 5.2060971e-07 1.9771247e-06 3.3456419e-06 -3.7609375e-06 -0.0065339617 0 23770600 -0.0065339669 -0.0065339669 5.0865418e-07 1.9436818e-06 3.2898672e-06 -3.7075865e-06 -0.0065339669 0 23770700 -0.006533972 -0.006533972 4.9703305e-07 1.911161e-06 3.2356292e-06 -3.6556911e-06 -0.006533972 0 23770800 -0.0065339771 -0.0065339771 4.8573645e-07 1.8795313e-06 3.1828758e-06 -3.6051978e-06 -0.0065339771 0 23770900 -0.0065339821 -0.0065339821 4.7475481e-07 1.8487628e-06 3.1315568e-06 -3.5560552e-06 -0.0065339821 0 23771000 -0.0065339871 -0.0065339871 4.6407878e-07 1.8188266e-06 3.081624e-06 -3.5082143e-06 -0.0065339871 0 23771100 -0.0065339921 -0.0065339921 4.5369927e-07 1.7896951e-06 3.0330309e-06 -3.4616282e-06 -0.0065339921 0 23771200 -0.006533997 -0.006533997 4.4360746e-07 1.7613415e-06 2.985733e-06 -3.4162521e-06 -0.006533997 0 23771300 -0.0065340019 -0.0065340019 4.3379476e-07 1.7337402e-06 2.9396872e-06 -3.372043e-06 -0.0065340019 0 23771400 -0.0065340067 -0.0065340067 4.2425284e-07 1.7068663e-06 2.8948521e-06 -3.3289598e-06 -0.0065340067 0 23771500 -0.0065340115 -0.0065340115 4.1497359e-07 1.6806961e-06 2.8511879e-06 -3.2869632e-06 -0.0065340115 0 23771600 -0.0065340162 -0.0065340162 4.0594915e-07 1.6552066e-06 2.8086562e-06 -3.2460153e-06 -0.0065340162 0 23771700 -0.0065340209 -0.0065340209 3.9717187e-07 1.6303756e-06 2.7672201e-06 -3.2060801e-06 -0.0065340209 0 23771800 -0.0065340256 -0.0065340256 3.8863434e-07 1.606182e-06 2.7268441e-06 -3.167123e-06 -0.0065340256 0 23771900 -0.0065340302 -0.0065340302 3.8032937e-07 1.582605e-06 2.6874938e-06 -3.1291107e-06 -0.0065340302 0 23772000 -0.0065340348 -0.0065340348 3.7224998e-07 1.5596251e-06 2.6491363e-06 -3.0920114e-06 -0.0065340348 0 23772100 -0.0065340394 -0.0065340394 3.6438938e-07 1.537223e-06 2.6117397e-06 -3.0557945e-06 -0.0065340394 0 23772200 -0.0065340439 -0.0065340439 3.5674101e-07 1.5153804e-06 2.5752734e-06 -3.0204308e-06 -0.0065340439 0 23772300 -0.0065340484 -0.0065340484 3.492985e-07 1.4940796e-06 2.5397079e-06 -2.985892e-06 -0.0065340484 0 23772400 -0.0065340529 -0.0065340529 3.4205568e-07 1.4733035e-06 2.5050147e-06 -2.9521512e-06 -0.0065340529 0 23772500 -0.0065340573 -0.0065340573 3.3500654e-07 1.4530357e-06 2.4711664e-06 -2.9191825e-06 -0.0065340573 0 23772600 -0.0065340617 -0.0065340617 3.2814531e-07 1.4332603e-06 2.4381365e-06 -2.8869608e-06 -0.0065340617 0 23772700 -0.006534066 -0.006534066 3.2146633e-07 1.4139619e-06 2.4058995e-06 -2.8554623e-06 -0.006534066 0 23772800 -0.0065340704 -0.0065340704 3.1496416e-07 1.3951257e-06 2.3744308e-06 -2.824664e-06 -0.0065340704 0 23772900 -0.0065340747 -0.0065340747 3.0863352e-07 1.3767376e-06 2.3437067e-06 -2.7945437e-06 -0.0065340747 0 23773000 -0.0065340789 -0.0065340789 3.0246928e-07 1.3587838e-06 2.3137043e-06 -2.7650802e-06 -0.0065340789 0 23773100 -0.0065340832 -0.0065340832 2.9646649e-07 1.341251e-06 2.2844015e-06 -2.736253e-06 -0.0065340832 0 23773200 -0.0065340874 -0.0065340874 2.9062032e-07 1.3241264e-06 2.2557771e-06 -2.7080425e-06 -0.0065340874 0 23773300 -0.0065340915 -0.0065340915 2.8492614e-07 1.3073976e-06 2.2278105e-06 -2.6804296e-06 -0.0065340915 0 23773400 -0.0065340957 -0.0065340957 2.7937944e-07 1.2910528e-06 2.2004818e-06 -2.6533963e-06 -0.0065340957 0 23773500 -0.0065340998 -0.0065340998 2.7397583e-07 1.2750804e-06 2.173772e-06 -2.6269248e-06 -0.0065340998 0 23773600 -0.0065341039 -0.0065341039 2.6871108e-07 1.2594693e-06 2.1476625e-06 -2.6009985e-06 -0.0065341039 0 23773700 -0.006534108 -0.006534108 2.635811e-07 1.2442087e-06 2.1221355e-06 -2.5756009e-06 -0.006534108 0 23773800 -0.006534112 -0.006534112 2.5858192e-07 1.2292884e-06 2.0971737e-06 -2.5507164e-06 -0.006534112 0 23773878 -0.0065341151 -0.0065341151 2.5477088e-07 1.2178803e-06 2.0780853e-06 -2.531653e-06 -0.0065341151 0 Loop time of 44.0187 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653329287435 -0.00653411508532 -0.00653411512535 Force two-norm initial, final = 6.05506e-05 6.32714e-06 Force max component initial, final = 5.82431e-05 1.32672e-06 Final line search alpha, max atom move = 1 1.32672e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.909 | 39.909 | 39.909 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0764 | 1.0764 | 1.0764 | 0.0 | 2.45 Output | 0.019633 | 0.019633 | 0.019633 | 0.0 | 0.04 Modify | 0.071836 | 0.071836 | 0.071836 | 0.0 | 0.16 Other | | 2.942 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23773878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23773878 -0.0065301057 -0.0065301057 0.0058175231 -0.001815322 3.4042737e-05 0.019233849 -0.0065301057 0 23773900 -0.0065301246 -0.0065301246 0.00025502196 -0.0011964563 -0.00065818162 0.0026197038 -0.0065301246 0 23774000 -0.0065301427 -0.0065301427 2.4902756e-06 8.3578272e-06 1.3756942e-05 -1.4643942e-05 -0.0065301427 0 23774100 -0.0065301597 -0.0065301597 2.4379645e-06 9.3050594e-06 1.3018933e-05 -1.5010099e-05 -0.0065301597 0 23774200 -0.0065301759 -0.0065301759 2.3899186e-06 9.0260797e-06 1.2620506e-05 -1.447683e-05 -0.0065301759 0 23774300 -0.0065301916 -0.0065301916 2.341427e-06 8.7554139e-06 1.2239302e-05 -1.3970435e-05 -0.0065301916 0 23774400 -0.0065302066 -0.0065302066 2.2926705e-06 8.4949221e-06 1.1872724e-05 -1.3489635e-05 -0.0065302066 0 23774500 -0.0065302211 -0.0065302211 2.2438122e-06 8.244183e-06 1.1520132e-05 -1.3032879e-05 -0.0065302211 0 23774600 -0.006530235 -0.006530235 2.1949963e-06 8.002789e-06 1.1180922e-05 -1.2598722e-05 -0.006530235 0 23774700 -0.0065302485 -0.0065302485 2.1463503e-06 7.7703513e-06 1.0854517e-05 -1.2185818e-05 -0.0065302485 0 23774800 -0.0065302615 -0.0065302615 2.0979864e-06 7.5464985e-06 1.0540372e-05 -1.1792911e-05 -0.0065302615 0 23774900 -0.006530274 -0.006530274 2.0500028e-06 7.3308761e-06 1.0237965e-05 -1.1418832e-05 -0.006530274 0 23775000 -0.0065302862 -0.0065302862 2.0024854e-06 7.1231457e-06 9.9467977e-06 -1.1062487e-05 -0.0065302862 0 23775100 -0.006530298 -0.006530298 1.9555088e-06 6.9229838e-06 9.6663978e-06 -1.0722855e-05 -0.006530298 0 23775200 -0.0065303094 -0.0065303094 1.9091372e-06 6.7300816e-06 9.3963136e-06 -1.0398984e-05 -0.0065303094 0 23775300 -0.0065303205 -0.0065303205 1.863426e-06 6.5441437e-06 9.1361145e-06 -1.008998e-05 -0.0065303205 0 23775400 -0.0065303312 -0.0065303312 1.818422e-06 6.3648881e-06 8.8853899e-06 -9.795012e-06 -0.0065303312 0 23775500 -0.0065303417 -0.0065303417 1.7741648e-06 6.1920451e-06 8.643748e-06 -9.5132987e-06 -0.0065303417 0 23775600 -0.0065303519 -0.0065303519 1.7306872e-06 6.0253567e-06 8.410815e-06 -9.2441101e-06 -0.0065303519 0 23775700 -0.0065303618 -0.0065303618 1.688016e-06 5.8645763e-06 8.1862338e-06 -8.9867622e-06 -0.0065303618 0 23775800 -0.0065303714 -0.0065303714 1.6461726e-06 5.7094681e-06 7.9696638e-06 -8.740614e-06 -0.0065303714 0 23775900 -0.0065303808 -0.0065303808 1.6051737e-06 5.5598063e-06 7.7607795e-06 -8.5050647e-06 -0.0065303808 0 23776000 -0.00653039 -0.00653039 1.5650316e-06 5.4153752e-06 7.5592699e-06 -8.2795504e-06 -0.00653039 0 23776100 -0.006530399 -0.006530399 1.5257547e-06 5.2759681e-06 7.3648382e-06 -8.063542e-06 -0.006530399 0 23776200 -0.0065304078 -0.0065304078 1.4873483e-06 5.1413872e-06 7.1772003e-06 -7.8565428e-06 -0.0065304078 0 23776300 -0.0065304164 -0.0065304164 1.4498141e-06 5.0114434e-06 6.9960851e-06 -7.6580861e-06 -0.0065304164 0 23776400 -0.0065304248 -0.0065304248 1.4131517e-06 4.8859554e-06 6.8212331e-06 -7.4677332e-06 -0.0065304248 0 23776500 -0.006530433 -0.006530433 1.3773581e-06 4.7647496e-06 6.6523962e-06 -7.2850716e-06 -0.006530433 0 23776600 -0.0065304411 -0.0065304411 1.342428e-06 4.64766e-06 6.4893372e-06 -7.1097133e-06 -0.0065304411 0 23776700 -0.006530449 -0.006530449 1.3083545e-06 4.5345273e-06 6.3318291e-06 -6.9412929e-06 -0.006530449 0 23776800 -0.0065304568 -0.0065304568 1.2751292e-06 4.425199e-06 6.1796549e-06 -6.7794664e-06 -0.0065304568 0 23776900 -0.0065304644 -0.0065304644 1.242742e-06 4.3195292e-06 6.0326066e-06 -6.6239098e-06 -0.0065304644 0 23777000 -0.0065304719 -0.0065304719 1.2111819e-06 4.2173778e-06 5.8904855e-06 -6.4743177e-06 -0.0065304719 0 23777100 -0.0065304793 -0.0065304793 1.1804366e-06 4.1186106e-06 5.753101e-06 -6.3304017e-06 -0.0065304793 0 23777200 -0.0065304865 -0.0065304865 1.1504932e-06 4.0230991e-06 5.6202708e-06 -6.1918903e-06 -0.0065304865 0 23777300 -0.0065304936 -0.0065304936 1.1213379e-06 3.9307201e-06 5.4918203e-06 -6.0585267e-06 -0.0065304936 0 23777400 -0.0065305006 -0.0065305006 1.0929563e-06 3.8413553e-06 5.3675824e-06 -5.9300687e-06 -0.0065305006 0 23777500 -0.0065305075 -0.0065305075 1.0653336e-06 3.7548915e-06 5.2473967e-06 -5.8062874e-06 -0.0065305075 0 23777600 -0.0065305143 -0.0065305143 1.0384544e-06 3.6712199e-06 5.1311097e-06 -5.6869664e-06 -0.0065305143 0 23777700 -0.006530521 -0.006530521 1.0123032e-06 3.5902364e-06 5.0185744e-06 -5.571901e-06 -0.006530521 0 23777800 -0.0065305276 -0.0065305276 9.8686425e-07 3.5118408e-06 4.9096497e-06 -5.4608978e-06 -0.0065305276 0 23777900 -0.0065305341 -0.0065305341 9.6212152e-07 3.4359375e-06 4.8042004e-06 -5.3537733e-06 -0.0065305341 0 23778000 -0.0065305405 -0.0065305405 9.3805898e-07 3.3624342e-06 4.702097e-06 -5.2503542e-06 -0.0065305405 0 23778100 -0.0065305468 -0.0065305468 9.1466055e-07 3.2912426e-06 4.6032152e-06 -5.1504762e-06 -0.0065305468 0 23778200 -0.0065305531 -0.0065305531 8.9191018e-07 3.2222781e-06 4.5074358e-06 -5.0539833e-06 -0.0065305531 0 23778300 -0.0065305592 -0.0065305592 8.6979185e-07 3.1554592e-06 4.4146444e-06 -4.960728e-06 -0.0065305592 0 23778400 -0.0065305653 -0.0065305653 8.4828966e-07 3.0907078e-06 4.3247314e-06 -4.8705702e-06 -0.0065305653 0 23778500 -0.0065305714 -0.0065305714 8.2738783e-07 3.0279489e-06 4.2375916e-06 -4.783377e-06 -0.0065305714 0 23778600 -0.0065305773 -0.0065305773 8.0707078e-07 2.9671106e-06 4.1531239e-06 -4.6990222e-06 -0.0065305773 0 23778700 -0.0065305832 -0.0065305832 7.8732307e-07 2.9081236e-06 4.0712315e-06 -4.6173859e-06 -0.0065305832 0 23778800 -0.006530589 -0.006530589 7.681295e-07 2.8509216e-06 3.9918212e-06 -4.5383543e-06 -0.006530589 0 23778900 -0.0065305947 -0.0065305947 7.4947508e-07 2.7954407e-06 3.9148038e-06 -4.4618192e-06 -0.0065305947 0 23779000 -0.0065306004 -0.0065306004 7.3134512e-07 2.7416196e-06 3.8400935e-06 -4.3876777e-06 -0.0065306004 0 23779100 -0.0065306061 -0.0065306061 7.1372511e-07 2.6893995e-06 3.7676079e-06 -4.315832e-06 -0.0065306061 0 23779200 -0.0065306116 -0.0065306116 6.9660087e-07 2.6387237e-06 3.6972679e-06 -4.246189e-06 -0.0065306116 0 23779300 -0.0065306171 -0.0065306171 6.799585e-07 2.5895379e-06 3.6289975e-06 -4.1786599e-06 -0.0065306171 0 23779400 -0.0065306226 -0.0065306226 6.6378437e-07 2.5417899e-06 3.5627237e-06 -4.1131605e-06 -0.0065306226 0 23779500 -0.006530628 -0.006530628 6.4806514e-07 2.4954292e-06 3.4983764e-06 -4.0496102e-06 -0.006530628 0 23779600 -0.0065306333 -0.0065306333 6.3278778e-07 2.4504077e-06 3.4358881e-06 -3.9879325e-06 -0.0065306333 0 23779700 -0.0065306386 -0.0065306386 6.1793956e-07 2.4066789e-06 3.375194e-06 -3.9280543e-06 -0.0065306386 0 23779800 -0.0065306439 -0.0065306439 6.0350803e-07 2.3641981e-06 3.3162319e-06 -3.8699059e-06 -0.0065306439 0 23779900 -0.0065306491 -0.0065306491 5.894811e-07 2.3229224e-06 3.2589419e-06 -3.813421e-06 -0.0065306491 0 23780000 -0.0065306542 -0.0065306542 5.7584693e-07 2.2828105e-06 3.2032663e-06 -3.758536e-06 -0.0065306542 0 23780100 -0.0065306593 -0.0065306593 5.6259398e-07 2.2438225e-06 3.1491499e-06 -3.7051905e-06 -0.0065306593 0 23780200 -0.0065306644 -0.0065306644 5.4971104e-07 2.2059203e-06 3.0965394e-06 -3.6533266e-06 -0.0065306644 0 23780300 -0.0065306694 -0.0065306694 5.3718718e-07 2.1690671e-06 3.0453836e-06 -3.6028891e-06 -0.0065306694 0 23780400 -0.0065306744 -0.0065306744 5.2501176e-07 2.1332274e-06 2.9956332e-06 -3.5538253e-06 -0.0065306744 0 23780500 -0.0065306793 -0.0065306793 5.1317444e-07 2.0983672e-06 2.9472408e-06 -3.5060847e-06 -0.0065306793 0 23780600 -0.0065306842 -0.0065306842 5.0166517e-07 2.0644537e-06 2.9001607e-06 -3.459619e-06 -0.0065306842 0 23780700 -0.0065306891 -0.0065306891 4.9047414e-07 2.0314554e-06 2.8543492e-06 -3.4143821e-06 -0.0065306891 0 23780800 -0.0065306939 -0.0065306939 4.7959188e-07 1.9993418e-06 2.8097639e-06 -3.37033e-06 -0.0065306939 0 23780900 -0.0065306986 -0.0065306986 4.6900915e-07 1.9680836e-06 2.7663642e-06 -3.3274203e-06 -0.0065306986 0 23781000 -0.0065307034 -0.0065307034 4.5871696e-07 1.9376527e-06 2.7241108e-06 -3.2856127e-06 -0.0065307034 0 23781100 -0.0065307081 -0.0065307081 4.4870663e-07 1.908022e-06 2.6829662e-06 -3.2448683e-06 -0.0065307081 0 23781200 -0.0065307127 -0.0065307127 4.389697e-07 1.8791653e-06 2.6428939e-06 -3.2051501e-06 -0.0065307127 0 23781300 -0.0065307174 -0.0065307174 4.2949796e-07 1.8510573e-06 2.6038591e-06 -3.1664226e-06 -0.0065307174 0 23781400 -0.006530722 -0.006530722 4.2028347e-07 1.823674e-06 2.5658281e-06 -3.1286516e-06 -0.006530722 0 23781500 -0.0065307265 -0.0065307265 4.1131848e-07 1.7969917e-06 2.5287683e-06 -3.0918046e-06 -0.0065307265 0 23781600 -0.0065307311 -0.0065307311 4.0259554e-07 1.7709882e-06 2.4926486e-06 -3.0558502e-06 -0.0065307311 0 23781700 -0.0065307355 -0.0065307355 3.9410735e-07 1.7456416e-06 2.4574388e-06 -3.0207583e-06 -0.0065307355 0 23781800 -0.00653074 -0.00653074 3.8584688e-07 1.7209309e-06 2.4231099e-06 -2.9865001e-06 -0.00653074 0 23781900 -0.0065307444 -0.0065307444 3.7780732e-07 1.6968361e-06 2.3896338e-06 -2.953048e-06 -0.0065307444 0 23782000 -0.0065307488 -0.0065307488 3.6998201e-07 1.6733377e-06 2.3569837e-06 -2.9203754e-06 -0.0065307488 0 23782100 -0.0065307532 -0.0065307532 3.6236458e-07 1.6504169e-06 2.3251336e-06 -2.8884568e-06 -0.0065307532 0 23782200 -0.0065307575 -0.0065307575 3.5494878e-07 1.6280557e-06 2.2940583e-06 -2.8572676e-06 -0.0065307575 0 23782300 -0.0065307619 -0.0065307619 3.4772859e-07 1.6062365e-06 2.2637337e-06 -2.8267844e-06 -0.0065307619 0 23782400 -0.0065307661 -0.0065307661 3.4069818e-07 1.5849427e-06 2.2341364e-06 -2.7969845e-06 -0.0065307661 0 23782500 -0.0065307704 -0.0065307704 3.3385189e-07 1.5641578e-06 2.2052441e-06 -2.7678463e-06 -0.0065307704 0 23782600 -0.0065307746 -0.0065307746 3.2718423e-07 1.5438664e-06 2.1770349e-06 -2.7393487e-06 -0.0065307746 0 23782700 -0.0065307788 -0.0065307788 3.2068989e-07 1.5240533e-06 2.149488e-06 -2.7114716e-06 -0.0065307788 0 23782800 -0.006530783 -0.006530783 3.1436373e-07 1.5047039e-06 2.1225832e-06 -2.6841959e-06 -0.006530783 0 23782900 -0.0065307871 -0.0065307871 3.0820076e-07 1.4858041e-06 2.0963009e-06 -2.6575027e-06 -0.0065307871 0 23783000 -0.0065307913 -0.0065307913 3.0219616e-07 1.4673404e-06 2.0706224e-06 -2.6313744e-06 -0.0065307913 0 23783100 -0.0065307953 -0.0065307953 2.9634524e-07 1.4492997e-06 2.0455295e-06 -2.6057935e-06 -0.0065307953 0 23783200 -0.0065307994 -0.0065307994 2.9064348e-07 1.4316692e-06 2.0210047e-06 -2.5807435e-06 -0.0065307994 0 23783300 -0.0065308035 -0.0065308035 2.850865e-07 1.4144369e-06 1.9970311e-06 -2.5562085e-06 -0.0065308035 0 23783400 -0.0065308075 -0.0065308075 2.7967003e-07 1.3975908e-06 1.9735924e-06 -2.532173e-06 -0.0065308075 0 23783500 -0.0065308115 -0.0065308115 2.7438997e-07 1.3811196e-06 1.9506726e-06 -2.5086223e-06 -0.0065308115 0 23783600 -0.0065308154 -0.0065308154 2.6924232e-07 1.3650122e-06 1.9282567e-06 -2.485542e-06 -0.0065308154 0 23783700 -0.0065308194 -0.0065308194 2.6422323e-07 1.3492581e-06 1.9063299e-06 -2.4629183e-06 -0.0065308194 0 23783800 -0.0065308233 -0.0065308233 2.5932895e-07 1.333847e-06 1.8848779e-06 -2.4407381e-06 -0.0065308233 0 23783878 -0.0065308263 -0.0065308263 2.5559573e-07 1.3220579e-06 1.8684662e-06 -2.423737e-06 -0.0065308263 0 Loop time of 43.8657 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653010565745 -0.0065308263006 -0.00653082633952 Force two-norm initial, final = 5.29703e-05 6.23846e-06 Force max component initial, final = 5.09431e-05 1.25214e-06 Final line search alpha, max atom move = 1 1.25214e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1818 | 1.1818 | 1.1818 | 0.0 | 2.69 Output | 0.02379 | 0.02379 | 0.02379 | 0.0 | 0.05 Modify | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.25 Other | | 3.217 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23783878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23783878 -0.0065278511 -0.0065278511 0.0043805341 -0.0018384237 -7.9751399e-06 0.014988001 -0.0065278511 0 23783900 -0.0065278632 -0.0065278632 0.00019326939 -0.00099956387 -0.00048177189 0.0020611439 -0.0065278632 0 23784000 -0.0065278764 -0.0065278764 2.3500282e-06 7.5587899e-06 1.0928604e-05 -1.1437309e-05 -0.0065278764 0 23784100 -0.0065278889 -0.0065278889 2.2933828e-06 8.3951739e-06 1.0245281e-05 -1.1760306e-05 -0.0065278889 0 23784200 -0.0065279009 -0.0065279009 2.2408664e-06 8.1529079e-06 9.9444557e-06 -1.1374764e-05 -0.0065279009 0 23784300 -0.0065279125 -0.0065279125 2.1888511e-06 7.917526e-06 9.6566051e-06 -1.1007578e-05 -0.0065279125 0 23784400 -0.0065279237 -0.0065279237 2.1374172e-06 7.6907821e-06 9.379428e-06 -1.0657958e-05 -0.0065279237 0 23784500 -0.0065279346 -0.0065279346 2.086636e-06 7.4723271e-06 9.112474e-06 -1.0324893e-05 -0.0065279346 0 23784600 -0.0065279451 -0.0065279451 2.0365687e-06 7.2618222e-06 8.8553187e-06 -1.0007435e-05 -0.0065279451 0 23784700 -0.0065279553 -0.0065279553 1.9872673e-06 7.0589438e-06 8.6075569e-06 -9.7046988e-06 -0.0065279553 0 23784800 -0.0065279652 -0.0065279652 1.9387759e-06 6.8633826e-06 8.3688019e-06 -9.4158569e-06 -0.0065279652 0 23784900 -0.0065279748 -0.0065279748 1.891131e-06 6.674843e-06 8.1386847e-06 -9.1401346e-06 -0.0065279748 0 23785000 -0.0065279841 -0.0065279841 1.8443628e-06 6.4930423e-06 7.9168526e-06 -8.8768065e-06 -0.0065279841 0 23785100 -0.0065279932 -0.0065279932 1.7984955e-06 6.3177104e-06 7.7029692e-06 -8.6251932e-06 -0.0065279932 0 23785200 -0.0065280021 -0.0065280021 1.7535478e-06 6.1485889e-06 7.4967125e-06 -8.3846582e-06 -0.0065280021 0 23785300 -0.0065280107 -0.0065280107 1.7095339e-06 5.9854306e-06 7.2977754e-06 -8.1546043e-06 -0.0065280107 0 23785400 -0.0065280192 -0.0065280192 1.6664637e-06 5.827999e-06 7.1058639e-06 -7.9344717e-06 -0.0065280192 0 23785500 -0.0065280274 -0.0065280274 1.6243434e-06 5.6760677e-06 6.9206972e-06 -7.7237349e-06 -0.0065280274 0 23785600 -0.0065280354 -0.0065280354 1.5831756e-06 5.5294204e-06 6.7420069e-06 -7.5219004e-06 -0.0065280354 0 23785700 -0.0065280433 -0.0065280433 1.5429603e-06 5.3878497e-06 6.5695359e-06 -7.3285048e-06 -0.0065280433 0 23785800 -0.0065280509 -0.0065280509 1.5036945e-06 5.251157e-06 6.4030387e-06 -7.1431123e-06 -0.0065280509 0 23785900 -0.0065280585 -0.0065280585 1.4653731e-06 5.1191525e-06 6.2422801e-06 -6.9653135e-06 -0.0065280585 0 23786000 -0.0065280659 -0.0065280659 1.4279889e-06 4.9916542e-06 6.0870353e-06 -6.7947229e-06 -0.0065280659 0 23786100 -0.0065280731 -0.0065280731 1.391533e-06 4.8684877e-06 5.937089e-06 -6.6309778e-06 -0.0065280731 0 23786200 -0.0065280802 -0.0065280802 1.3559948e-06 4.7494862e-06 5.7922351e-06 -6.4737369e-06 -0.0065280802 0 23786300 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-0.0065284339 -0.0065284339 2.5363194e-07 1.3469733e-06 1.6557808e-06 -2.2418583e-06 -0.0065284339 0 23793700 -0.0065284375 -0.0065284375 2.4904435e-07 1.332313e-06 1.6379367e-06 -2.2231166e-06 -0.0065284375 0 23793800 -0.0065284411 -0.0065284411 2.4456822e-07 1.317964e-06 1.6204702e-06 -2.2047296e-06 -0.0065284411 0 23793878 -0.0065284438 -0.0065284438 2.4115216e-07 1.3069822e-06 1.6071016e-06 -2.1906273e-06 -0.0065284438 0 Loop time of 43.6027 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065278510955 -0.0065284438038 -0.00652844383944 Force two-norm initial, final = 4.1677e-05 5.96927e-06 Force max component initial, final = 3.97143e-05 1.1341e-06 Final line search alpha, max atom move = 1 1.1341e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.219 | 39.219 | 39.219 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0552 | 1.0552 | 1.0552 | 0.0 | 2.42 Output | 0.0033467 | 0.0033467 | 0.0033467 | 0.0 | 0.01 Modify | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.27 Other | | 3.208 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23793878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23793878 -0.0065261939 -0.0065261939 0.0033569551 -0.0014585758 3.0558402e-05 0.011498883 -0.0065261939 0 23793900 -0.0065262014 -0.0065262014 0.00014866919 -0.0007761618 -0.00036036379 0.0015825332 -0.0065262014 0 23794000 -0.0065262107 -0.0065262107 2.0465666e-06 6.3395607e-06 8.2835953e-06 -8.4834561e-06 -0.0065262107 0 23794100 -0.0065262195 -0.0065262195 1.9936303e-06 6.9936619e-06 7.754767e-06 -8.7675382e-06 -0.0065262195 0 23794200 -0.0065262281 -0.0065262281 1.9443168e-06 6.8015398e-06 7.5383622e-06 -8.5069515e-06 -0.0065262281 0 23794300 -0.0065262364 -0.0065262364 1.8959429e-06 6.6146482e-06 7.3311282e-06 -8.2579476e-06 -0.0065262364 0 23794400 -0.0065262445 -0.0065262445 1.8485279e-06 6.4343946e-06 7.1312913e-06 -8.0201021e-06 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-0.0065266576 0 23803600 -0.0065266608 -0.0065266608 2.282824e-07 1.2468251e-06 1.388867e-06 -1.950845e-06 -0.0065266608 0 23803700 -0.006526664 -0.006526664 2.2431894e-07 1.2341624e-06 1.374845e-06 -1.9360505e-06 -0.006526664 0 23803800 -0.0065266671 -0.0065266671 2.2044907e-07 1.2217603e-06 1.3611111e-06 -1.9215242e-06 -0.0065266671 0 23803878 -0.0065266696 -0.0065266696 2.1749385e-07 1.212263e-06 1.3505936e-06 -1.9103751e-06 -0.0065266696 0 Loop time of 43.8592 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652619394507 -0.0065266695811 -0.00652666961267 Force two-norm initial, final = 3.22298e-05 5.61911e-06 Force max component initial, final = 3.04792e-05 1.04629e-06 Final line search alpha, max atom move = 1 1.04629e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.51 | 39.51 | 39.51 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83047 | 0.83047 | 0.83047 | 0.0 | 1.89 Output | 0.0033386 | 0.0033386 | 0.0033386 | 0.0 | 0.01 Modify | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.07 Other | | 3.484 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23803878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23803878 -0.006525107 -0.006525107 0.0023578995 -0.0010329622 4.732139e-05 0.0080593392 -0.006525107 0 23803900 -0.006525111 -0.006525111 0.00010475313 -0.00054735065 -0.00024810297 0.001109713 -0.006525111 0 23804000 -0.0065251172 -0.0065251172 1.6065973e-06 4.8075287e-06 5.8569954e-06 -5.844732e-06 -0.0065251172 0 23804100 -0.0065251231 -0.0065251231 1.5636066e-06 5.2738261e-06 5.4874512e-06 -6.0704573e-06 -0.0065251231 0 23804200 -0.0065251289 -0.0065251289 1.523409e-06 5.1382502e-06 5.3441648e-06 -5.9121878e-06 -0.0065251289 0 23804300 -0.0065251346 -0.0065251346 1.4841999e-06 5.0061546e-06 5.2068123e-06 -5.7603671e-06 -0.0065251346 0 23804400 -0.0065251402 -0.0065251402 1.4459684e-06 4.8785638e-06 5.0741553e-06 -5.614814e-06 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23813600 -0.0065254695 -0.0065254695 1.905511e-07 1.0761608e-06 1.1222335e-06 -1.626741e-06 -0.0065254695 0 23813700 -0.0065254722 -0.0065254722 1.8741666e-07 1.0662241e-06 1.1119019e-06 -1.615876e-06 -0.0065254722 0 23813800 -0.0065254749 -0.0065254749 1.8435377e-07 1.0564835e-06 1.1017739e-06 -1.6051961e-06 -0.0065254749 0 23813878 -0.006525477 -0.006525477 1.8201311e-07 1.0490185e-06 1.0940119e-06 -1.5969911e-06 -0.006525477 0 Loop time of 43.7583 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652510699194 -0.00652547700256 -0.00652547702961 Force two-norm initial, final = 2.29526e-05 5.20091e-06 Force max component initial, final = 2.13679e-05 9.42798e-07 Final line search alpha, max atom move = 1 9.42798e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76918 | 0.76918 | 0.76918 | 0.0 | 1.76 Output | 0.003396 | 0.003396 | 0.003396 | 0.0 | 0.01 Modify | 0.087826 | 0.087826 | 0.087826 | 0.0 | 0.20 Other | | 3.531 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23813878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23813878 -0.0065245611 -0.0065245611 0.0013937618 -0.00058985005 5.108741e-05 0.0047200481 -0.0065245611 0 23813900 -0.0065245629 -0.0065245629 6.2081927e-05 -0.00031984636 -0.00014303729 0.00064912942 -0.0065245629 0 23814000 -0.0065245668 -0.0065245668 1.059875e-06 3.1412504e-06 3.642579e-06 -3.6042045e-06 -0.0065245668 0 23814100 -0.0065245706 -0.0065245706 1.0314048e-06 3.4167723e-06 3.4285029e-06 -3.7510606e-06 -0.0065245706 0 23814200 -0.0065245744 -0.0065245744 1.0046913e-06 3.3376268e-06 3.347797e-06 -3.67135e-06 -0.0065245744 0 23814300 -0.0065245781 -0.0065245781 9.7872327e-07 3.2603667e-06 3.2703201e-06 -3.594517e-06 -0.0065245781 0 23814400 -0.0065245818 -0.0065245818 9.5348255e-07 3.1856084e-06 3.1953558e-06 -3.5205166e-06 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1.5731408e-06 1.578489e-06 -1.9876546e-06 -0.0065246973 0 23818200 -0.0065247001 -0.0065247001 3.7953304e-07 1.549398e-06 1.5546813e-06 -1.9654802e-06 -0.0065247001 0 23818300 -0.0065247028 -0.0065247028 3.7130735e-07 1.5262938e-06 1.5315139e-06 -1.9438857e-06 -0.0065247028 0 23818400 -0.0065247056 -0.0065247056 3.6330755e-07 1.5038075e-06 1.508966e-06 -1.9228508e-06 -0.0065247056 0 23818500 -0.0065247083 -0.0065247083 3.5552679e-07 1.4819191e-06 1.4870176e-06 -1.9023563e-06 -0.0065247083 0 23818600 -0.006524711 -0.006524711 3.4795841e-07 1.4606092e-06 1.4656493e-06 -1.8823833e-06 -0.006524711 0 23818700 -0.0065247137 -0.0065247137 3.4059598e-07 1.4398594e-06 1.4448426e-06 -1.8629141e-06 -0.0065247137 0 23818800 -0.0065247164 -0.0065247164 3.3343326e-07 1.4196517e-06 1.4245794e-06 -1.8439314e-06 -0.0065247164 0 23818900 -0.0065247191 -0.0065247191 3.264642e-07 1.3999689e-06 1.4048424e-06 -1.8254187e-06 -0.0065247191 0 23819000 -0.0065247218 -0.0065247218 3.1968294e-07 1.3807941e-06 1.3856149e-06 -1.8073602e-06 -0.0065247218 0 23819100 -0.0065247244 -0.0065247244 3.130838e-07 1.3621113e-06 1.3668807e-06 -1.7897406e-06 -0.0065247244 0 23819200 -0.0065247271 -0.0065247271 3.0666127e-07 1.343905e-06 1.3486242e-06 -1.7725454e-06 -0.0065247271 0 23819300 -0.0065247297 -0.0065247297 3.0041004e-07 1.3261602e-06 1.3308303e-06 -1.7557604e-06 -0.0065247297 0 23819400 -0.0065247323 -0.0065247323 2.9432495e-07 1.3088623e-06 1.3134847e-06 -1.7393721e-06 -0.0065247323 0 23819500 -0.0065247349 -0.0065247349 2.8840097e-07 1.2919974e-06 1.2965732e-06 -1.7233677e-06 -0.0065247349 0 23819600 -0.0065247375 -0.0065247375 2.826333e-07 1.2755521e-06 1.2800823e-06 -1.7077344e-06 -0.0065247375 0 23819700 -0.0065247401 -0.0065247401 2.7701723e-07 1.2595132e-06 1.2639989e-06 -1.6924604e-06 -0.0065247401 0 23819800 -0.0065247427 -0.0065247427 2.7154822e-07 1.2438682e-06 1.2483105e-06 -1.6775341e-06 -0.0065247427 0 23819900 -0.0065247453 -0.0065247453 2.6622185e-07 1.228605e-06 1.2330049e-06 -1.6629443e-06 -0.0065247453 0 23820000 -0.0065247478 -0.0065247478 2.610339e-07 1.2137118e-06 1.2180702e-06 -1.6486803e-06 -0.0065247478 0 23820100 -0.0065247504 -0.0065247504 2.5598022e-07 1.1991773e-06 1.2034952e-06 -1.6347319e-06 -0.0065247504 0 23820200 -0.0065247529 -0.0065247529 2.5105681e-07 1.1849905e-06 1.1892689e-06 -1.621089e-06 -0.0065247529 0 23820300 -0.0065247555 -0.0065247555 2.4625982e-07 1.171141e-06 1.1753806e-06 -1.6077422e-06 -0.0065247555 0 23820400 -0.006524758 -0.006524758 2.415855e-07 1.1576184e-06 1.1618203e-06 -1.5946822e-06 -0.006524758 0 23820500 -0.0065247605 -0.0065247605 2.370302e-07 1.144413e-06 1.1485778e-06 -1.5819002e-06 -0.0065247605 0 23820600 -0.006524763 -0.006524763 2.3259043e-07 1.1315151e-06 1.1356437e-06 -1.5693875e-06 -0.006524763 0 23820700 -0.0065247655 -0.0065247655 2.2826278e-07 1.1189156e-06 1.1230088e-06 -1.5571361e-06 -0.0065247655 0 23820800 -0.006524768 -0.006524768 2.2404395e-07 1.1066056e-06 1.1106642e-06 -1.5451379e-06 -0.006524768 0 23820900 -0.0065247704 -0.0065247704 2.1993074e-07 1.0945764e-06 1.0986011e-06 -1.5333853e-06 -0.0065247704 0 23821000 -0.0065247729 -0.0065247729 2.1592009e-07 1.0828198e-06 1.0868113e-06 -1.5218709e-06 -0.0065247729 0 23821100 -0.0065247754 -0.0065247754 2.1200898e-07 1.0713277e-06 1.0752868e-06 -1.5105876e-06 -0.0065247754 0 23821200 -0.0065247778 -0.0065247778 2.0819452e-07 1.0600924e-06 1.0640197e-06 -1.4995285e-06 -0.0065247778 0 23821300 -0.0065247803 -0.0065247803 2.044739e-07 1.0491063e-06 1.0530024e-06 -1.4886871e-06 -0.0065247803 0 23821400 -0.0065247827 -0.0065247827 2.0084441e-07 1.0383623e-06 1.0422278e-06 -1.4780568e-06 -0.0065247827 0 23821500 -0.0065247851 -0.0065247851 1.9730342e-07 1.0278531e-06 1.0316888e-06 -1.4676317e-06 -0.0065247851 0 23821600 -0.0065247875 -0.0065247875 1.9384835e-07 1.0175722e-06 1.0213785e-06 -1.4574056e-06 -0.0065247875 0 23821700 -0.0065247899 -0.0065247899 1.9047676e-07 1.0075128e-06 1.0112905e-06 -1.447373e-06 -0.0065247899 0 23821800 -0.0065247923 -0.0065247923 1.8718625e-07 9.9766869e-07 1.0014182e-06 -1.4375282e-06 -0.0065247923 0 23821900 -0.0065247947 -0.0065247947 1.8397448e-07 9.8803366e-07 9.9175559e-07 -1.4278658e-06 -0.0065247947 0 23822000 -0.0065247971 -0.0065247971 1.8083925e-07 9.7860181e-07 9.8229669e-07 -1.4183808e-06 -0.0065247971 0 23822100 -0.0065247995 -0.0065247995 1.7777835e-07 9.6936737e-07 9.730357e-07 -1.409068e-06 -0.0065247995 0 23822200 -0.0065248018 -0.0065248018 1.7478967e-07 9.6032475e-07 9.6396705e-07 -1.3999228e-06 -0.0065248018 0 23822300 -0.0065248042 -0.0065248042 1.7187119e-07 9.5146861e-07 9.5508536e-07 -1.3909404e-06 -0.0065248042 0 23822400 -0.0065248065 -0.0065248065 1.6902093e-07 9.427937e-07 9.4638539e-07 -1.3821163e-06 -0.0065248065 0 23822500 -0.0065248089 -0.0065248089 1.6623695e-07 9.3429499e-07 9.3786208e-07 -1.3734462e-06 -0.0065248089 0 23822600 -0.0065248112 -0.0065248112 1.6351742e-07 9.259676e-07 9.2951053e-07 -1.3649259e-06 -0.0065248112 0 23822700 -0.0065248135 -0.0065248135 1.6086052e-07 9.1780679e-07 9.2132602e-07 -1.3565512e-06 -0.0065248135 0 23822800 -0.0065248159 -0.0065248159 1.5826453e-07 9.09808e-07 9.1330395e-07 -1.3483184e-06 -0.0065248159 0 23822900 -0.0065248182 -0.0065248182 1.5572774e-07 9.019668e-07 9.0543988e-07 -1.3402235e-06 -0.0065248182 0 23823000 -0.0065248205 -0.0065248205 1.5324852e-07 8.9427888e-07 8.9772949e-07 -1.3322628e-06 -0.0065248205 0 23823100 -0.0065248228 -0.0065248228 1.5082528e-07 8.8674011e-07 8.9016865e-07 -1.3244329e-06 -0.0065248228 0 23823200 -0.0065248251 -0.0065248251 1.4845649e-07 8.7934645e-07 8.8275331e-07 -1.3167303e-06 -0.0065248251 0 23823300 -0.0065248274 -0.0065248274 1.4614064e-07 8.72094e-07 8.7547955e-07 -1.3091516e-06 -0.0065248274 0 23823400 -0.0065248296 -0.0065248296 1.4387631e-07 8.64979e-07 8.683436e-07 -1.3016937e-06 -0.0065248296 0 23823500 -0.0065248319 -0.0065248319 1.4166208e-07 8.5799778e-07 8.6134178e-07 -1.2943533e-06 -0.0065248319 0 23823600 -0.0065248342 -0.0065248342 1.394966e-07 8.5114681e-07 8.5447054e-07 -1.2871275e-06 -0.0065248342 0 23823700 -0.0065248364 -0.0065248364 1.3737857e-07 8.4442266e-07 8.4772648e-07 -1.2800134e-06 -0.0065248364 0 23823800 -0.0065248387 -0.0065248387 1.3530667e-07 8.3782196e-07 8.4110618e-07 -1.2730081e-06 -0.0065248387 0 23823878 -0.0065248404 -0.0065248404 1.3372183e-07 8.3275707e-07 8.3602623e-07 -1.2676178e-06 -0.0065248404 0 Loop time of 43.7829 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652456112327 -0.0065248403766 -0.00652484039897 Force two-norm initial, final = 1.40918e-05 4.72997e-06 Force max component initial, final = 1.25167e-05 8.25954e-07 Final line search alpha, max atom move = 1 8.25954e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99008 | 0.99008 | 0.99008 | 0.0 | 2.26 Output | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 0.01 Modify | 0.071768 | 0.071768 | 0.071768 | 0.0 | 0.16 Other | | 3.363 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23823878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23823878 -0.0065243271 -0.0065243271 0.00077586153 0.00041138039 0.00023533561 0.0016808686 -0.0065243271 0 23823900 -0.0065243278 -0.0065243278 3.3985064e-05 -2.1984619e-05 -6.9589203e-05 0.00019352901 -0.0065243278 0 23824000 -0.0065243302 -0.0065243302 4.6713156e-07 1.7131037e-06 1.5758559e-06 -1.887565e-06 -0.0065243302 0 23824100 -0.0065243327 -0.0065243327 4.5539208e-07 1.6493721e-06 1.6402787e-06 -1.9234745e-06 -0.0065243327 0 23824200 -0.0065243351 -0.0065243351 4.4424973e-07 1.6192176e-06 1.6106381e-06 -1.8971065e-06 -0.0065243351 0 23824300 -0.0065243376 -0.0065243376 4.3343328e-07 1.5901191e-06 1.5816999e-06 -1.8715192e-06 -0.0065243376 0 23824400 -0.00652434 -0.00652434 4.229327e-07 1.5618841e-06 1.5536195e-06 -1.8467055e-06 -0.00652434 0 23824500 -0.0065243424 -0.0065243424 4.1273836e-07 1.5344827e-06 1.526368e-06 -1.8226357e-06 -0.0065243424 0 23824600 -0.0065243448 -0.0065243448 4.0284089e-07 1.5078866e-06 1.4999174e-06 -1.7992814e-06 -0.0065243448 0 23824700 -0.0065243472 -0.0065243472 3.9323116e-07 1.4820684e-06 1.4742405e-06 -1.7766155e-06 -0.0065243472 0 23824800 -0.0065243496 -0.0065243496 3.8390036e-07 1.4570019e-06 1.4493111e-06 -1.754612e-06 -0.0065243496 0 23824900 -0.0065243519 -0.0065243519 3.748399e-07 1.4326617e-06 1.4251041e-06 -1.7332461e-06 -0.0065243519 0 23825000 -0.0065243543 -0.0065243543 3.6604147e-07 1.4090234e-06 1.401595e-06 -1.7124941e-06 -0.0065243543 0 23825100 -0.0065243566 -0.0065243566 3.5749697e-07 1.3860634e-06 1.3787606e-06 -1.6923331e-06 -0.0065243566 0 23825200 -0.0065243589 -0.0065243589 3.4919856e-07 1.363759e-06 1.3565781e-06 -1.6727415e-06 -0.0065243589 0 23825300 -0.0065243613 -0.0065243613 3.4113866e-07 1.3420883e-06 1.3350259e-06 -1.6536983e-06 -0.0065243613 0 23825400 -0.0065243636 -0.0065243636 3.3330987e-07 1.3210303e-06 1.314083e-06 -1.6351837e-06 -0.0065243636 0 23825500 -0.0065243659 -0.0065243659 3.2570506e-07 1.3005645e-06 1.293729e-06 -1.6171783e-06 -0.0065243659 0 23825600 -0.0065243682 -0.0065243682 3.1831729e-07 1.2806713e-06 1.2739446e-06 -1.599664e-06 -0.0065243682 0 23825700 -0.0065243705 -0.0065243705 3.1113984e-07 1.2613319e-06 1.2547108e-06 -1.5826232e-06 -0.0065243705 0 23825800 -0.0065243727 -0.0065243727 3.041662e-07 1.2425279e-06 1.2360096e-06 -1.5660389e-06 -0.0065243727 0 23825900 -0.006524375 -0.006524375 2.9739006e-07 1.2242418e-06 1.2178234e-06 -1.549895e-06 -0.006524375 0 23826000 -0.0065243773 -0.0065243773 2.9080531e-07 1.2064567e-06 1.2001353e-06 -1.534176e-06 -0.0065243773 0 23826100 -0.0065243795 -0.0065243795 2.8440602e-07 1.189156e-06 1.1829291e-06 -1.5188671e-06 -0.0065243795 0 23826200 -0.0065243818 -0.0065243818 2.7818645e-07 1.1723241e-06 1.1661891e-06 -1.5039539e-06 -0.0065243818 0 23826300 -0.006524384 -0.006524384 2.7214105e-07 1.1559457e-06 1.1499001e-06 -1.4894227e-06 -0.006524384 0 23826400 -0.0065243862 -0.0065243862 2.6626444e-07 1.1400061e-06 1.1340475e-06 -1.4752603e-06 -0.0065243862 0 23826500 -0.0065243884 -0.0065243884 2.6055138e-07 1.1244911e-06 1.1186172e-06 -1.4614542e-06 -0.0065243884 0 23826600 -0.0065243906 -0.0065243906 2.5499684e-07 1.1093871e-06 1.1035956e-06 -1.4479922e-06 -0.0065243906 0 23826700 -0.0065243929 -0.0065243929 2.4959594e-07 1.0946808e-06 1.0889696e-06 -1.4348625e-06 -0.0065243929 0 23826800 -0.006524395 -0.006524395 2.4434391e-07 1.0803594e-06 1.0747264e-06 -1.4220541e-06 -0.006524395 0 23826900 -0.0065243972 -0.0065243972 2.392362e-07 1.0664108e-06 1.0608539e-06 -1.4095561e-06 -0.0065243972 0 23827000 -0.0065243994 -0.0065243994 2.3426835e-07 1.052823e-06 1.0473402e-06 -1.3973582e-06 -0.0065243994 0 23827100 -0.0065244016 -0.0065244016 2.2943608e-07 1.0395846e-06 1.034174e-06 -1.3854503e-06 -0.0065244016 0 23827200 -0.0065244037 -0.0065244037 2.2473521e-07 1.0266845e-06 1.0213442e-06 -1.373823e-06 -0.0065244037 0 23827300 -0.0065244059 -0.0065244059 2.2016173e-07 1.014112e-06 1.0088402e-06 -1.362467e-06 -0.0065244059 0 23827400 -0.0065244081 -0.0065244081 2.1571172e-07 1.0018568e-06 9.9665187e-07 -1.3513735e-06 -0.0065244081 0 23827500 -0.0065244102 -0.0065244102 2.1138143e-07 9.8990901e-07 9.847692e-07 -1.3405339e-06 -0.0065244102 0 23827600 -0.0065244123 -0.0065244123 2.0716719e-07 9.7825897e-07 9.7318266e-07 -1.3299401e-06 -0.0065244123 0 23827700 -0.0065244145 -0.0065244145 2.0306547e-07 9.6689741e-07 9.61883e-07 -1.319584e-06 -0.0065244145 0 23827800 -0.0065244166 -0.0065244166 1.9907284e-07 9.5581538e-07 9.5086134e-07 -1.3094582e-06 -0.0065244166 0 23827900 -0.0065244187 -0.0065244187 1.95186e-07 9.4500421e-07 9.4010907e-07 -1.2995553e-06 -0.0065244187 0 23828000 -0.0065244208 -0.0065244208 1.9140174e-07 9.3445553e-07 9.2961784e-07 -1.2898682e-06 -0.0065244208 0 23828100 -0.0065244229 -0.0065244229 1.8771694e-07 9.2416129e-07 9.1937966e-07 -1.2803901e-06 -0.0065244229 0 23828200 -0.006524425 -0.006524425 1.8412861e-07 9.1411368e-07 9.0938675e-07 -1.2711146e-06 -0.006524425 0 23828300 -0.0065244271 -0.0065244271 1.8063383e-07 9.0430515e-07 8.9963162e-07 -1.2620353e-06 -0.0065244271 0 23828400 -0.0065244292 -0.0065244292 1.7722981e-07 8.9472844e-07 8.9010703e-07 -1.253146e-06 -0.0065244292 0 23828500 -0.0065244313 -0.0065244313 1.739138e-07 8.8537651e-07 8.8080599e-07 -1.2444411e-06 -0.0065244313 0 23828600 -0.0065244333 -0.0065244333 1.7068317e-07 8.7624254e-07 8.7172171e-07 -1.2359148e-06 -0.0065244333 0 23828700 -0.0065244354 -0.0065244354 1.6753536e-07 8.6731999e-07 8.628477e-07 -1.2275616e-06 -0.0065244354 0 23828800 -0.0065244375 -0.0065244375 1.6446793e-07 8.5860251e-07 8.5417762e-07 -1.2193764e-06 -0.0065244375 0 23828900 -0.0065244395 -0.0065244395 1.6147844e-07 8.5008393e-07 8.4570537e-07 -1.211354e-06 -0.0065244395 0 23829000 -0.0065244416 -0.0065244416 1.5856461e-07 8.4175836e-07 8.3742506e-07 -1.2034896e-06 -0.0065244416 0 23829100 -0.0065244436 -0.0065244436 1.5572419e-07 8.3362005e-07 8.2933098e-07 -1.1957785e-06 -0.0065244436 0 23829200 -0.0065244456 -0.0065244456 1.52955e-07 8.2566345e-07 8.2141761e-07 -1.1882161e-06 -0.0065244456 0 23829300 -0.0065244477 -0.0065244477 1.5025494e-07 8.1788319e-07 8.1367962e-07 -1.180798e-06 -0.0065244477 0 23829400 -0.0065244497 -0.0065244497 1.47622e-07 8.1027412e-07 8.0611189e-07 -1.17352e-06 -0.0065244497 0 23829500 -0.0065244517 -0.0065244517 1.4505419e-07 8.0283122e-07 7.9870939e-07 -1.166378e-06 -0.0065244517 0 23829600 -0.0065244537 -0.0065244537 1.425496e-07 7.9554963e-07 7.9146734e-07 -1.1593682e-06 -0.0065244537 0 23829700 -0.0065244557 -0.0065244557 1.401064e-07 7.8842467e-07 7.8438104e-07 -1.1524865e-06 -0.0065244557 0 23829800 -0.0065244577 -0.0065244577 1.3772279e-07 7.8145181e-07 7.7744602e-07 -1.1457295e-06 -0.0065244577 0 23829900 -0.0065244597 -0.0065244597 1.3539705e-07 7.7462667e-07 7.7065791e-07 -1.1390934e-06 -0.0065244597 0 23830000 -0.0065244617 -0.0065244617 1.331275e-07 7.6794501e-07 7.6401248e-07 -1.132575e-06 -0.0065244617 0 23830100 -0.0065244637 -0.0065244637 1.3091251e-07 7.6140271e-07 7.5750565e-07 -1.1261708e-06 -0.0065244637 0 23830200 -0.0065244656 -0.0065244656 1.2875052e-07 7.5499582e-07 7.5113349e-07 -1.1198777e-06 -0.0065244656 0 23830300 -0.0065244676 -0.0065244676 1.2664001e-07 7.487205e-07 7.4489216e-07 -1.1136926e-06 -0.0065244676 0 23830400 -0.0065244696 -0.0065244696 1.245795e-07 7.4257301e-07 7.3877798e-07 -1.1076125e-06 -0.0065244696 0 23830500 -0.0065244715 -0.0065244715 1.2256757e-07 7.3654978e-07 7.3278736e-07 -1.1016344e-06 -0.0065244715 0 23830600 -0.0065244735 -0.0065244735 1.2060283e-07 7.3064731e-07 7.2691685e-07 -1.0957557e-06 -0.0065244735 0 23830700 -0.0065244754 -0.0065244754 1.1868394e-07 7.2486225e-07 7.2116309e-07 -1.0899735e-06 -0.0065244754 0 23830800 -0.0065244774 -0.0065244774 1.168096e-07 7.1919131e-07 7.1552284e-07 -1.0842853e-06 -0.0065244774 0 23830900 -0.0065244793 -0.0065244793 1.1497858e-07 7.1363135e-07 7.0999295e-07 -1.0786886e-06 -0.0065244793 0 23831000 -0.0065244813 -0.0065244813 1.1318963e-07 7.0817933e-07 7.0457041e-07 -1.0731808e-06 -0.0065244813 0 23831100 -0.0065244832 -0.0065244832 1.1144159e-07 7.0283226e-07 6.9925223e-07 -1.0677597e-06 -0.0065244832 0 23831200 -0.0065244851 -0.0065244851 1.0973331e-07 6.9758728e-07 6.940356e-07 -1.062423e-06 -0.0065244851 0 23831300 -0.006524487 -0.006524487 1.080637e-07 6.9244165e-07 6.8891774e-07 -1.0571683e-06 -0.006524487 0 23831400 -0.0065244889 -0.0065244889 1.0643166e-07 6.8739263e-07 6.8389599e-07 -1.0519936e-06 -0.0065244889 0 23831500 -0.0065244909 -0.0065244909 1.0483616e-07 6.8243764e-07 6.7896774e-07 -1.0468969e-06 -0.0065244909 0 23831600 -0.0065244928 -0.0065244928 1.0327621e-07 6.7757416e-07 6.741305e-07 -1.041876e-06 -0.0065244928 0 23831700 -0.0065244947 -0.0065244947 1.0175081e-07 6.7279975e-07 6.6938183e-07 -1.0369291e-06 -0.0065244947 0 23831800 -0.0065244966 -0.0065244966 1.0025903e-07 6.6811203e-07 6.6471937e-07 -1.0320543e-06 -0.0065244966 0 23831900 -0.0065244984 -0.0065244984 9.8799943e-08 6.6350872e-07 6.6014086e-07 -1.0272497e-06 -0.0065244984 0 23832000 -0.0065245003 -0.0065245003 9.7372679e-08 6.5898759e-07 6.5564409e-07 -1.0225136e-06 -0.0065245003 0 23832100 -0.0065245022 -0.0065245022 9.597635e-08 6.5454648e-07 6.5122689e-07 -1.0178443e-06 -0.0065245022 0 23832200 -0.0065245041 -0.0065245041 9.4610142e-08 6.5018333e-07 6.4688721e-07 -1.0132401e-06 -0.0065245041 0 23832300 -0.0065245059 -0.0065245059 9.3273226e-08 6.4589608e-07 6.4262301e-07 -1.0086994e-06 -0.0065245059 0 23832400 -0.0065245078 -0.0065245078 9.1964838e-08 6.416828e-07 6.3843238e-07 -1.0042207e-06 -0.0065245078 0 23832500 -0.0065245097 -0.0065245097 9.0684208e-08 6.3754158e-07 6.3431341e-07 -9.9980236e-07 -0.0065245097 0 23832600 -0.0065245115 -0.0065245115 8.9430579e-08 6.3347054e-07 6.3026425e-07 -9.9544306e-07 -0.0065245115 0 23832700 -0.0065245134 -0.0065245134 8.8203275e-08 6.2946797e-07 6.2628316e-07 -9.911413e-07 -0.0065245134 0 23832800 -0.0065245152 -0.0065245152 8.7001558e-08 6.2553206e-07 6.2236837e-07 -9.8689576e-07 -0.0065245152 0 23832900 -0.006524517 -0.006524517 8.5824785e-08 6.2166117e-07 6.1851824e-07 -9.8270506e-07 -0.006524517 0 23833000 -0.0065245189 -0.0065245189 8.4672294e-08 6.1785367e-07 6.1473115e-07 -9.7856794e-07 -0.0065245189 0 23833100 -0.0065245207 -0.0065245207 8.3543438e-08 6.1410797e-07 6.1100551e-07 -9.7448316e-07 -0.0065245207 0 23833200 -0.0065245225 -0.0065245225 8.2437631e-08 6.1042253e-07 6.0733981e-07 -9.7044945e-07 -0.0065245225 0 23833300 -0.0065245244 -0.0065245244 8.1354247e-08 6.0679587e-07 6.0373255e-07 -9.6646568e-07 -0.0065245244 0 23833400 -0.0065245262 -0.0065245262 8.0292725e-08 6.0322655e-07 6.0018232e-07 -9.625307e-07 -0.0065245262 0 23833500 -0.006524528 -0.006524528 7.9252501e-08 5.9971316e-07 5.9668772e-07 -9.5864338e-07 -0.006524528 0 23833600 -0.0065245298 -0.0065245298 7.8233017e-08 5.9625435e-07 5.9324738e-07 -9.5480268e-07 -0.0065245298 0 23833700 -0.0065245316 -0.0065245316 7.7233759e-08 5.9284879e-07 5.8986001e-07 -9.5100752e-07 -0.0065245316 0 23833800 -0.0065245334 -0.0065245334 7.6254207e-08 5.894952e-07 5.8652431e-07 -9.4725689e-07 -0.0065245334 0 23833878 -0.0065245348 -0.0065245348 7.5503524e-08 5.869147e-07 5.8395757e-07 -9.4436169e-07 -0.0065245348 0 Loop time of 43.5883 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652432710373 -0.00652453477694 -0.00652453479486 Force two-norm initial, final = 6.80521e-06 4.23383e-06 Force max component initial, final = 4.45788e-06 7.0807e-07 Final line search alpha, max atom move = 1 7.0807e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.996 | 38.996 | 38.996 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2555 | 1.2555 | 1.2555 | 0.0 | 2.88 Output | 0.0034211 | 0.0034211 | 0.0034211 | 0.0 | 0.01 Modify | 0.063643 | 0.063643 | 0.063643 | 0.0 | 0.15 Other | | 3.269 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23833878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23833878 -0.006525063 -0.006525063 -0.00080110281 -0.0004293575 -0.00020457136 -0.0017693796 -0.006525063 0 23833900 -0.0065250635 -0.0065250635 -3.4938034e-05 2.1297298e-05 8.2150496e-05 -0.00020826189 -0.0065250635 0 23834000 -0.0065250652 -0.0065250652 -2.9959864e-07 -3.3168712e-07 -1.6754769e-07 -3.9956111e-07 -0.0065250652 0 23834100 -0.006525067 -0.006525067 -2.8947292e-07 -2.625185e-07 -2.6246053e-07 -3.4343973e-07 -0.006525067 0 23834200 -0.0065250687 -0.0065250687 -2.7994898e-07 -2.4221296e-07 -2.4254329e-07 -3.550907e-07 -0.0065250687 0 23834300 -0.0065250704 -0.0065250704 -2.7075023e-07 -2.2280348e-07 -2.2307613e-07 -3.6637107e-07 -0.0065250704 0 23834400 -0.0065250722 -0.0065250722 -2.6186462e-07 -2.0405616e-07 -2.0427195e-07 -3.7726573e-07 -0.0065250722 0 23834500 -0.0065250739 -0.0065250739 -2.5328067e-07 -1.8594784e-07 -1.8610874e-07 -3.8778543e-07 -0.0065250739 0 23834600 -0.0065250756 -0.0065250756 -2.4498737e-07 -1.6845673e-07 -1.6856463e-07 -3.9794076e-07 -0.0065250756 0 23834700 -0.0065250773 -0.0065250773 -2.3697414e-07 -1.515618e-07 -1.5161856e-07 -4.0774205e-07 -0.0065250773 0 23834800 -0.006525079 -0.006525079 -2.2923082e-07 -1.3524279e-07 -1.3525017e-07 -4.171995e-07 -0.006525079 0 23834900 -0.0065250807 -0.0065250807 -2.2174765e-07 -1.1948011e-07 -1.1943984e-07 -4.2632301e-07 -0.0065250807 0 23835000 -0.0065250823 -0.0065250823 -2.1451525e-07 -1.0425485e-07 -1.041686e-07 -4.351223e-07 -0.0065250823 0 23835100 -0.006525084 -0.006525084 -2.0752464e-07 -8.9548817e-08 -8.9418174e-08 -4.4360694e-07 -0.006525084 0 23835200 -0.0065250857 -0.0065250857 -2.0076713e-07 -7.5344362e-08 -7.5170885e-08 -4.5178613e-07 -0.0065250857 0 23835300 -0.0065250873 -0.0065250873 -1.9423442e-07 -6.1624524e-08 -6.1409718e-08 -4.59669e-07 -0.0065250873 0 23835400 -0.006525089 -0.006525089 -1.879185e-07 -4.8372899e-08 -4.8118216e-08 -4.672644e-07 -0.006525089 0 23835500 -0.0065250907 -0.0065250907 -1.8181168e-07 -3.5573634e-08 -3.5280465e-08 -4.7458094e-07 -0.0065250907 0 23835600 -0.0065250923 -0.0065250923 -1.7590657e-07 -2.3211469e-08 -2.2881181e-08 -4.8162707e-07 -0.0065250923 0 23835700 -0.0065250939 -0.0065250939 -1.7019606e-07 -1.1271646e-08 -1.0905552e-08 -4.8841098e-07 -0.0065250939 0 23835800 -0.0065250956 -0.0065250956 -1.6467329e-07 2.6008096e-10 6.6071375e-10 -4.9494067e-07 -0.0065250956 0 23835900 -0.0065250972 -0.0065250972 -1.5933168e-07 1.1397461e-08 1.1831413e-08 -5.0122392e-07 -0.0065250972 0 23836000 -0.0065250989 -0.0065250989 -1.5416491e-07 2.2153761e-08 2.2619849e-08 -5.0726834e-07 -0.0065250989 0 23836100 -0.0065251005 -0.0065251005 -1.4916686e-07 3.2541793e-08 3.3038871e-08 -5.1308126e-07 -0.0065251005 0 23836200 -0.0065251021 -0.0065251021 -1.4433168e-07 4.2573936e-08 4.3100899e-08 -5.1866987e-07 -0.0065251021 0 23836300 -0.0065251037 -0.0065251037 -1.3965371e-07 5.2262143e-08 5.2817919e-08 -5.2404118e-07 -0.0065251037 0 23836400 -0.0065251053 -0.0065251053 -1.351275e-07 6.1617938e-08 6.2201492e-08 -5.2920193e-07 -0.0065251053 0 23836500 -0.0065251069 -0.0065251069 -1.3074783e-07 7.0652458e-08 7.126279e-08 -5.3415874e-07 -0.0065251069 0 23836600 -0.0065251085 -0.0065251085 -1.2650965e-07 7.9376465e-08 8.0012606e-08 -5.3891801e-07 -0.0065251085 0 23836700 -0.0065251101 -0.0065251101 -1.224081e-07 8.7800326e-08 8.8461358e-08 -5.4348597e-07 -0.0065251101 0 23836800 -0.0065251117 -0.0065251117 -1.184385e-07 9.5934079e-08 9.6619083e-08 -5.4786865e-07 -0.0065251117 0 23836900 -0.0065251133 -0.0065251133 -1.1459632e-07 1.0378743e-07 1.0449554e-07 -5.5207192e-07 -0.0065251133 0 23837000 -0.0065251149 -0.0065251149 -1.1087725e-07 1.1136969e-07 1.1210005e-07 -5.561015e-07 -0.0065251149 0 23837100 -0.0065251165 -0.0065251165 -1.0727709e-07 1.186899e-07 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1.7503754e-07 -5.8798209e-07 -0.0065251306 0 23838100 -0.0065251321 -0.0065251321 -7.6995769e-08 1.7925879e-07 1.8018571e-07 -5.904318e-07 -0.0065251321 0 23838200 -0.0065251337 -0.0065251337 -7.4466786e-08 1.8421143e-07 1.8515243e-07 -5.9276422e-07 -0.0065251337 0 23838300 -0.0065251352 -0.0065251352 -7.2016797e-08 1.8898912e-07 1.8994366e-07 -5.9498317e-07 -0.0065251352 0 23838400 -0.0065251367 -0.0065251367 -6.9643185e-08 1.9359762e-07 1.9456516e-07 -5.9709233e-07 -0.0065251367 0 23838500 -0.0065251383 -0.0065251383 -6.7343431e-08 1.9804249e-07 1.9902253e-07 -5.9909531e-07 -0.0065251383 0 23838600 -0.0065251398 -0.0065251398 -6.51151e-08 2.0232912e-07 2.0332115e-07 -6.0099557e-07 -0.0065251398 0 23838700 -0.0065251413 -0.0065251413 -6.2955854e-08 2.0646267e-07 2.0746623e-07 -6.0279647e-07 -0.0065251413 0 23838800 -0.0065251428 -0.0065251428 -6.0863421e-08 2.1044819e-07 2.1146282e-07 -6.0450127e-07 -0.0065251428 0 23838900 -0.0065251444 -0.0065251444 -5.8835625e-08 2.142905e-07 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2.9472285e-07 -6.1846586e-07 -0.0065252095 0 23843500 -0.0065252109 -0.0065252109 -9.5713483e-09 2.9401327e-07 2.9522587e-07 -6.1795318e-07 -0.0065252109 0 23843600 -0.0065252122 -0.0065252122 -9.0797265e-09 2.9448515e-07 2.9569792e-07 -6.1742225e-07 -0.0065252122 0 23843700 -0.0065252136 -0.0065252136 -8.6022218e-09 2.9492711e-07 2.9613996e-07 -6.1687374e-07 -0.0065252136 0 23843800 -0.006525215 -0.006525215 -8.1383942e-09 2.9534012e-07 2.9655296e-07 -6.1630826e-07 -0.006525215 0 23843878 -0.006525216 -0.006525216 -7.7858463e-09 2.9564276e-07 2.9685552e-07 -6.1585581e-07 -0.006525216 0 Loop time of 43.6233 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652506297973 -0.00652521603253 -0.00652521604622 Force two-norm initial, final = 6.41465e-06 3.70012e-06 Force max component initial, final = 4.69292e-06 6.21565e-07 Final line search alpha, max atom move = 1 6.21565e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.25 | 39.25 | 39.25 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1043 | 1.1043 | 1.1043 | 0.0 | 2.53 Output | 0.02369 | 0.02369 | 0.02369 | 0.0 | 0.05 Modify | 0.030909 | 0.030909 | 0.030909 | 0.0 | 0.07 Other | | 3.215 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23843878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23843878 -0.0065260799 -0.0065260799 -0.0013351331 0.0005170082 -2.121162e-05 -0.004501196 -0.0065260799 0 23843900 -0.0065260811 -0.0065260811 -5.9522548e-05 0.00029812703 0.00014876239 -0.00062545707 -0.0065260811 0 23844000 -0.0065260829 -0.0065260829 -9.9488707e-07 -1.4557777e-06 -1.9422769e-06 4.1339338e-07 -0.0065260829 0 23844100 -0.0065260846 -0.0065260846 -9.6510958e-07 -1.7223806e-06 -1.7879519e-06 6.1500384e-07 -0.0065260846 0 23844200 -0.0065260863 -0.0065260863 -9.3713289e-07 -1.6691944e-06 -1.7315518e-06 5.8934756e-07 -0.0065260863 0 23844300 -0.0065260879 -0.0065260879 -9.1010001e-07 -1.6170196e-06 -1.6773756e-06 5.640951e-07 -0.0065260879 0 23844400 -0.0065260895 -0.0065260895 -8.8397424e-07 -1.5664242e-06 -1.6248416e-06 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4.3126713e-10 -3.1906403e-07 -0.0065261961 0 23853400 -0.0065261971 -0.0065261971 -1.0458338e-07 2.7981653e-09 4.5583977e-09 -3.2110671e-07 -0.0065261971 0 23853500 -0.0065261982 -0.0065261982 -1.0260975e-07 6.6760154e-09 8.5812304e-09 -3.230865e-07 -0.0065261982 0 23853600 -0.0065261992 -0.0065261992 -1.0068209e-07 1.0456201e-08 1.2502626e-08 -3.2500509e-07 -0.0065261992 0 23853700 -0.0065262002 -0.0065262002 -9.879914e-08 1.414138e-08 1.6325341e-08 -3.2686414e-07 -0.0065262002 0 23853800 -0.0065262012 -0.0065262012 -9.6959689e-08 1.7734133e-08 2.0052057e-08 -3.2866526e-07 -0.0065262012 0 23853878 -0.006526202 -0.006526202 -9.5554353e-08 2.0473928e-08 2.2893934e-08 -3.3003092e-07 -0.006526202 0 Loop time of 43.6018 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652607990756 -0.00652620203349 -0.00652620204373 Force two-norm initial, final = 1.27294e-05 3.20049e-06 Force max component initial, final = 1.19378e-05 5.333e-07 Final line search alpha, max atom move = 1 5.333e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.133 | 39.133 | 39.133 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0676 | 1.0676 | 1.0676 | 0.0 | 2.45 Output | 0.064687 | 0.064687 | 0.064687 | 0.0 | 0.15 Modify | 0.051329 | 0.051329 | 0.051329 | 0.0 | 0.12 Other | | 3.285 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23853878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23853878 -0.0065275803 -0.0065275803 -0.0021342495 0.00085552983 -2.0764779e-05 -0.0072375134 -0.0065275803 0 23853900 -0.006527583 -0.006527583 -9.5287164e-05 0.00048465045 0.00023993195 -0.0010104439 -0.006527583 0 23854000 -0.0065275854 -0.0065275854 -1.739186e-06 -2.5243953e-06 -3.5277037e-06 8.3454099e-07 -0.0065275854 0 23854100 -0.0065275877 -0.0065275877 -1.6887158e-06 -2.9737074e-06 -3.2766757e-06 1.1842356e-06 -0.0065275877 0 23854200 -0.0065275899 -0.0065275899 -1.641199e-06 -2.8950168e-06 -3.1880026e-06 1.1594225e-06 -0.0065275899 0 23854300 -0.0065275921 -0.0065275921 -1.595302e-06 -2.817573e-06 -3.1027048e-06 1.1343719e-06 -0.0065275921 0 23854400 -0.0065275942 -0.0065275942 -1.5509595e-06 -2.7423353e-06 -3.0198353e-06 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-5.7405482e-08 -0.0065276911 0 23863400 -0.0065276918 -0.0065276918 -2.1485334e-07 -2.789384e-07 -3.0418946e-07 -6.1432148e-08 -0.0065276918 0 23863500 -0.0065276926 -0.0065276926 -2.1127161e-07 -2.7195493e-07 -2.9649521e-07 -6.5364699e-08 -0.0065276926 0 23863600 -0.0065276934 -0.0065276934 -2.0776904e-07 -2.65128e-07 -2.889737e-07 -6.9205431e-08 -0.0065276934 0 23863700 -0.0065276942 -0.0065276942 -2.0434354e-07 -2.5845357e-07 -2.8162042e-07 -7.2956621e-08 -0.0065276942 0 23863800 -0.0065276949 -0.0065276949 -2.0099304e-07 -2.5192766e-07 -2.7443103e-07 -7.6620432e-08 -0.0065276949 0 23863878 -0.0065276955 -0.0065276955 -1.9843046e-07 -2.469381e-07 -2.6893435e-07 -7.9418931e-08 -0.0065276955 0 Loop time of 43.5245 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00652758028982 -0.00652769553787 -0.00652769554558 Force two-norm initial, final = 1.99511e-05 2.77683e-06 Force max component initial, final = 1.91929e-05 4.70363e-07 Final line search alpha, max atom move = 1 4.70363e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.365 | 39.365 | 39.365 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1283 | 1.1283 | 1.1283 | 0.0 | 2.59 Output | 0.019807 | 0.019807 | 0.019807 | 0.0 | 0.05 Modify | 0.010426 | 0.010426 | 0.010426 | 0.0 | 0.02 Other | | 3.001 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23863878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23863878 -0.0065295654 -0.0065295654 -0.0028912044 0.0011378542 -1.1328195e-05 -0.0098001391 -0.0065295654 0 23863900 -0.0065295702 -0.0065295702 -0.00012911193 0.00065478472 0.00033080754 -0.001372928 -0.0065295702 0 23864000 -0.0065295739 -0.0065295739 -2.4867411e-06 -3.2790265e-06 -5.018456e-06 8.3725933e-07 -0.0065295739 0 23864100 -0.0065295774 -0.0065295774 -2.4160857e-06 -3.9006724e-06 -4.6932263e-06 1.3456416e-06 -0.0065295774 0 23864200 -0.0065295807 -0.0065295807 -2.3494574e-06 -3.8062365e-06 -4.5770686e-06 1.334933e-06 -0.0065295807 0 23864300 -0.006529584 -0.006529584 -2.2851163e-06 -3.7130102e-06 -4.4651711e-06 1.3228322e-06 -0.006529584 0 23864400 -0.0065295871 -0.0065295871 -2.2229682e-06 -3.6223052e-06 -4.3562817e-06 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-0.0065296963 -3.3766404e-07 -5.2840575e-07 -6.3135878e-07 1.467724e-07 -0.0065296963 0 23873500 -0.006529697 -0.006529697 -3.3241615e-07 -5.1889682e-07 -6.1990649e-07 1.4155486e-07 -0.006529697 0 23873600 -0.0065296976 -0.0065296976 -3.2728026e-07 -5.0958891e-07 -6.0869677e-07 1.364449e-07 -0.0065296976 0 23873700 -0.0065296983 -0.0065296983 -3.2225349e-07 -5.0047703e-07 -5.9772359e-07 1.3144014e-07 -0.0065296983 0 23873800 -0.0065296989 -0.0065296989 -3.17333e-07 -4.9155626e-07 -5.8698101e-07 1.2653825e-07 -0.0065296989 0 23873878 -0.0065296994 -0.0065296994 -3.1356705e-07 -4.8472768e-07 -5.7875821e-07 1.2278474e-07 -0.0065296994 0 Loop time of 43.4585 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065295653931 -0.00652969937934 -0.00652969938566 Force two-norm initial, final = 2.68685e-05 2.51449e-06 Force max component initial, final = 2.59839e-05 4.0557e-07 Final line search alpha, max atom move = 1 4.0557e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0054 | 1.0054 | 1.0054 | 0.0 | 2.31 Output | 0.044143 | 0.044143 | 0.044143 | 0.0 | 0.10 Modify | 0.071632 | 0.071632 | 0.071632 | 0.0 | 0.16 Other | | 3.247 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23873878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23873878 -0.0065320398 -0.0065320398 -0.0036030483 0.0013529782 1.2820918e-05 -0.012174944 -0.0065320398 0 23873900 -0.0065320472 -0.0065320472 -0.00016079226 0.00080554125 0.00042268691 -0.001710605 -0.0065320472 0 23874000 -0.0065320528 -0.0065320528 -3.213837e-06 -3.6725289e-06 -6.4212651e-06 4.5228305e-07 -0.0065320528 0 23874100 -0.006532058 -0.006532058 -3.1242185e-06 -4.4500374e-06 -6.0488232e-06 1.1262051e-06 -0.006532058 0 23874200 -0.0065320631 -0.0065320631 -3.039584e-06 -4.3494395e-06 -5.9093856e-06 1.1400732e-06 -0.0065320631 0 23874300 -0.0065320679 -0.0065320679 -2.9578653e-06 -4.249809e-06 -5.7748485e-06 1.1510617e-06 -0.0065320679 0 23874400 -0.0065320725 -0.0065320725 -2.8789404e-06 -4.1527526e-06 -5.643728e-06 1.1596595e-06 -0.0065320725 0 23874500 -0.0065320769 -0.0065320769 -2.8026942e-06 -4.0582035e-06 -5.5159305e-06 1.1660512e-06 -0.0065320769 0 23874600 -0.0065320812 -0.0065320812 -2.7290174e-06 -3.9660929e-06 -5.3913687e-06 1.1704093e-06 -0.0065320812 0 23874700 -0.0065320853 -0.0065320853 -2.6578056e-06 -3.876354e-06 -5.2699577e-06 1.1728948e-06 -0.0065320853 0 23874800 -0.0065320892 -0.0065320892 -2.5889596e-06 -3.7889218e-06 -5.1516149e-06 1.1736579e-06 -0.0065320892 0 23874900 -0.006532093 -0.006532093 -2.5223847e-06 -3.7037333e-06 -5.0362597e-06 1.1728388e-06 -0.006532093 0 23875000 -0.0065320967 -0.0065320967 -2.4579909e-06 -3.6207274e-06 -4.9238139e-06 1.1705686e-06 -0.0065320967 0 23875100 -0.0065321002 -0.0065321002 -2.3956922e-06 -3.5398446e-06 -4.8142011e-06 1.1669692e-06 -0.0065321002 0 23875200 -0.0065321036 -0.0065321036 -2.3354065e-06 -3.4610271e-06 -4.7073471e-06 1.1621546e-06 -0.0065321036 0 23875300 -0.0065321068 -0.0065321068 -2.2770558e-06 -3.3842189e-06 -4.6031794e-06 1.1562309e-06 -0.0065321068 0 23875400 -0.00653211 -0.00653211 -2.2205654e-06 -3.3093654e-06 -4.5016276e-06 1.149297e-06 -0.00653211 0 23875500 -0.006532113 -0.006532113 -2.165864e-06 -3.2364138e-06 -4.4026232e-06 1.1414451e-06 -0.006532113 0 23875600 -0.006532116 -0.006532116 -2.1128836e-06 -3.1653126e-06 -4.3060993e-06 1.132761e-06 -0.006532116 0 23875700 -0.0065321188 -0.0065321188 -2.0615593e-06 -3.0960117e-06 -4.211991e-06 1.1233247e-06 -0.0065321188 0 23875800 -0.0065321216 -0.0065321216 -2.0118289e-06 -3.0284625e-06 -4.1202347e-06 1.1132105e-06 -0.0065321216 0 23875900 -0.0065321242 -0.0065321242 -1.9636331e-06 -2.9626179e-06 -4.0307689e-06 1.1024875e-06 -0.0065321242 0 23876000 -0.0065321268 -0.0065321268 -1.916915e-06 -2.8984319e-06 -3.9435334e-06 1.0912202e-06 -0.0065321268 0 23876100 -0.0065321293 -0.0065321293 -1.8716205e-06 -2.8358598e-06 -3.8584699e-06 1.0794682e-06 -0.0065321293 0 23876200 -0.0065321317 -0.0065321317 -1.8276975e-06 -2.7748583e-06 -3.7755212e-06 1.067287e-06 -0.0065321317 0 23876300 -0.006532134 -0.006532134 -1.7850963e-06 -2.7153851e-06 -3.694632e-06 1.0547282e-06 -0.006532134 0 23876400 -0.0065321363 -0.0065321363 -1.7437694e-06 -2.6573993e-06 -3.6157483e-06 1.0418395e-06 -0.0065321363 0 23876500 -0.0065321385 -0.0065321385 -1.7036711e-06 -2.600861e-06 -3.5388174e-06 1.0286652e-06 -0.0065321385 0 23876600 -0.0065321406 -0.0065321406 -1.6647577e-06 -2.5457314e-06 -3.4637881e-06 1.0152464e-06 -0.0065321406 0 23876700 -0.0065321427 -0.0065321427 -1.6269874e-06 -2.4919727e-06 -3.3906106e-06 1.0016211e-06 -0.0065321427 0 23876800 -0.0065321447 -0.0065321447 -1.5903201e-06 -2.4395484e-06 -3.3192363e-06 9.8782433e-07 -0.0065321447 0 23876900 -0.0065321467 -0.0065321467 -1.5547174e-06 -2.3884227e-06 -3.249618e-06 9.7388863e-07 -0.0065321467 0 23877000 -0.0065321486 -0.0065321486 -1.5201422e-06 -2.3385611e-06 -3.1817095e-06 9.59844e-07 -0.0065321486 0 23877100 -0.0065321504 -0.0065321504 -1.4865593e-06 -2.2899297e-06 -3.1154662e-06 9.4571805e-07 -0.0065321504 0 23877200 -0.0065321522 -0.0065321522 -1.4539346e-06 -2.2424958e-06 -3.0508443e-06 9.3153629e-07 -0.0065321522 0 23877300 -0.006532154 -0.006532154 -1.4222356e-06 -2.1962275e-06 -2.9878015e-06 9.1732217e-07 -0.006532154 0 23877400 -0.0065321557 -0.0065321557 -1.3914309e-06 -2.1510938e-06 -2.9262962e-06 9.0309725e-07 -0.0065321557 0 23877500 -0.0065321574 -0.0065321574 -1.3614905e-06 -2.1070646e-06 -2.8662883e-06 8.8888132e-07 -0.0065321574 0 23877600 -0.006532159 -0.006532159 -1.3323855e-06 -2.0641104e-06 -2.8077386e-06 8.7469251e-07 -0.006532159 0 23877700 -0.0065321606 -0.0065321606 -1.3040881e-06 -2.0222028e-06 -2.7506089e-06 8.6054743e-07 -0.0065321606 0 23877800 -0.0065321622 -0.0065321622 -1.2765716e-06 -1.981314e-06 -2.6948621e-06 8.4646125e-07 -0.0065321622 0 23877900 -0.0065321637 -0.0065321637 -1.2498104e-06 -1.941417e-06 -2.640462e-06 8.3244777e-07 -0.0065321637 0 23878000 -0.0065321652 -0.0065321652 -1.2237798e-06 -1.9024856e-06 -2.5873734e-06 8.1851961e-07 -0.0065321652 0 23878100 -0.0065321666 -0.0065321666 -1.198456e-06 -1.8644943e-06 -2.535562e-06 8.0468815e-07 -0.0065321666 0 23878200 -0.006532168 -0.006532168 -1.1738163e-06 -1.8274182e-06 -2.4849945e-06 7.9096374e-07 -0.006532168 0 23878300 -0.0065321694 -0.0065321694 -1.1498386e-06 -1.7912331e-06 -2.4356384e-06 7.773557e-07 -0.0065321694 0 23878400 -0.0065321708 -0.0065321708 -1.1265018e-06 -1.7559156e-06 -2.3874622e-06 7.6387243e-07 -0.0065321708 0 23878500 -0.0065321721 -0.0065321721 -1.1037855e-06 -1.7214429e-06 -2.340435e-06 7.5052145e-07 -0.0065321721 0 23878600 -0.0065321734 -0.0065321734 -1.0816701e-06 -1.6877926e-06 -2.294527e-06 7.3730944e-07 -0.0065321734 0 23878700 -0.0065321746 -0.0065321746 -1.0601366e-06 -1.6549433e-06 -2.2497089e-06 7.2424241e-07 -0.0065321746 0 23878800 -0.0065321759 -0.0065321759 -1.0391669e-06 -1.6228737e-06 -2.2059524e-06 7.1132556e-07 -0.0065321759 0 23878900 -0.0065321771 -0.0065321771 -1.0187434e-06 -1.5915636e-06 -2.16323e-06 6.9856354e-07 -0.0065321771 0 23879000 -0.0065321783 -0.0065321783 -9.9884911e-07 -1.560993e-06 -2.1215147e-06 6.8596034e-07 -0.0065321783 0 23879100 -0.0065321795 -0.0065321795 -9.7946784e-07 -1.5311425e-06 -2.0807804e-06 6.7351942e-07 -0.0065321795 0 23879200 -0.0065321806 -0.0065321806 -9.6058377e-07 -1.5019933e-06 -2.0410017e-06 6.6124372e-07 -0.0065321806 0 23879300 -0.0065321818 -0.0065321818 -9.4218176e-07 -1.4735272e-06 -2.0021538e-06 6.4913568e-07 -0.0065321818 0 23879400 -0.0065321829 -0.0065321829 -9.2424714e-07 -1.4457262e-06 -1.9642125e-06 6.3719733e-07 -0.0065321829 0 23879500 -0.006532184 -0.006532184 -9.0676579e-07 -1.4185731e-06 -1.9271545e-06 6.2543028e-07 -0.006532184 0 23879600 -0.0065321851 -0.0065321851 -8.8972405e-07 -1.3920511e-06 -1.8909569e-06 6.1383579e-07 -0.0065321851 0 23879700 -0.0065321861 -0.0065321861 -8.7310878e-07 -1.3661436e-06 -1.8555974e-06 6.024147e-07 -0.0065321861 0 23879800 -0.0065321872 -0.0065321872 -8.5690725e-07 -1.3408349e-06 -1.8210545e-06 5.9116762e-07 -0.0065321872 0 23879900 -0.0065321882 -0.0065321882 -8.411072e-07 -1.3161093e-06 -1.7873071e-06 5.800948e-07 -0.0065321882 0 23880000 -0.0065321892 -0.0065321892 -8.2569675e-07 -1.2919517e-06 -1.7543348e-06 5.6919626e-07 -0.0065321892 0 23880100 -0.0065321902 -0.0065321902 -8.1066443e-07 -1.2683475e-06 -1.7221176e-06 5.5847178e-07 -0.0065321902 0 23880200 -0.0065321911 -0.0065321911 -7.9599921e-07 -1.2452825e-06 -1.690636e-06 5.4792087e-07 -0.0065321911 0 23880300 -0.0065321921 -0.0065321921 -7.8169036e-07 -1.2227426e-06 -1.6598714e-06 5.3754286e-07 -0.0065321921 0 23880400 -0.006532193 -0.006532193 -7.6772756e-07 -1.2007144e-06 -1.6298051e-06 5.2733688e-07 -0.006532193 0 23880500 -0.006532194 -0.006532194 -7.541008e-07 -1.1791848e-06 -1.6004195e-06 5.1730193e-07 -0.006532194 0 23880600 -0.0065321949 -0.0065321949 -7.408004e-07 -1.1581409e-06 -1.5716971e-06 5.0743681e-07 -0.0065321949 0 23880700 -0.0065321958 -0.0065321958 -7.2781704e-07 -1.1375703e-06 -1.543621e-06 4.9774017e-07 -0.0065321958 0 23880800 -0.0065321967 -0.0065321967 -7.1514165e-07 -1.1174609e-06 -1.5161747e-06 4.882106e-07 -0.0065321967 0 23880900 -0.0065321976 -0.0065321976 -7.0276551e-07 -1.0978009e-06 -1.4893422e-06 4.7884649e-07 -0.0065321976 0 23881000 -0.0065321984 -0.0065321984 -6.9068013e-07 -1.0785788e-06 -1.4631078e-06 4.696462e-07 -0.0065321984 0 23881100 -0.0065321993 -0.0065321993 -6.7887734e-07 -1.0597836e-06 -1.4374564e-06 4.6060794e-07 -0.0065321993 0 23881200 -0.0065322001 -0.0065322001 -6.673492e-07 -1.0414042e-06 -1.4123732e-06 4.5172988e-07 -0.0065322001 0 23881300 -0.006532201 -0.006532201 -6.5608804e-07 -1.0234303e-06 -1.3878439e-06 4.430101e-07 -0.006532201 0 23881400 -0.0065322018 -0.0065322018 -6.4508644e-07 -1.0058515e-06 -1.3638544e-06 4.3444661e-07 -0.0065322018 0 23881500 -0.0065322026 -0.0065322026 -6.343372e-07 -9.8865787e-07 -1.3403911e-06 4.260374e-07 -0.0065322026 0 23881600 -0.0065322034 -0.0065322034 -6.2383337e-07 -9.7183962e-07 -1.3174409e-06 4.1778036e-07 -0.0065322034 0 23881700 -0.0065322042 -0.0065322042 -6.1356818e-07 -9.5538731e-07 -1.2949906e-06 4.096734e-07 -0.0065322042 0 23881800 -0.006532205 -0.006532205 -6.0353511e-07 -9.3929174e-07 -1.2730279e-06 4.0171433e-07 -0.006532205 0 23881900 -0.0065322057 -0.0065322057 -5.9372784e-07 -9.2354396e-07 -1.2515405e-06 3.9390097e-07 -0.0065322057 0 23882000 -0.0065322065 -0.0065322065 -5.8414022e-07 -9.0813525e-07 -1.2305166e-06 3.8623114e-07 -0.0065322065 0 23882100 -0.0065322073 -0.0065322073 -5.7476632e-07 -8.9305713e-07 -1.2099444e-06 3.7870257e-07 -0.0065322073 0 23882200 -0.006532208 -0.006532208 -5.6560037e-07 -8.7830135e-07 -1.1898128e-06 3.7131308e-07 -0.006532208 0 23882300 -0.0065322087 -0.0065322087 -5.5663678e-07 -8.6385985e-07 -1.1701109e-06 3.6406038e-07 -0.0065322087 0 23882400 -0.0065322095 -0.0065322095 -5.4787015e-07 -8.4972486e-07 -1.1508279e-06 3.5694226e-07 -0.0065322095 0 23882500 -0.0065322102 -0.0065322102 -5.3929523e-07 -8.3588873e-07 -1.1319534e-06 3.4995643e-07 -0.0065322102 0 23882600 -0.0065322109 -0.0065322109 -5.3090694e-07 -8.223441e-07 -1.1134774e-06 3.4310066e-07 -0.0065322109 0 23882700 -0.0065322116 -0.0065322116 -5.2270032e-07 -8.0908372e-07 -1.09539e-06 3.3637271e-07 -0.0065322116 0 23882800 -0.0065322123 -0.0065322123 -5.1467062e-07 -7.9610061e-07 -1.0776816e-06 3.2977035e-07 -0.0065322123 0 23882900 -0.006532213 -0.006532213 -5.0681317e-07 -7.8338795e-07 -1.0603429e-06 3.2329136e-07 -0.006532213 0 23883000 -0.0065322137 -0.0065322137 -4.9912348e-07 -7.7093907e-07 -1.0433649e-06 3.1693352e-07 -0.0065322137 0 23883100 -0.0065322144 -0.0065322144 -4.9159718e-07 -7.5874753e-07 -1.0267387e-06 3.1069464e-07 -0.0065322144 0 23883200 -0.006532215 -0.006532215 -4.8423002e-07 -7.4680701e-07 -1.0104556e-06 3.0457256e-07 -0.006532215 0 23883300 -0.0065322157 -0.0065322157 -4.7701791e-07 -7.3511142e-07 -9.9450742e-07 2.9856512e-07 -0.0065322157 0 23883400 -0.0065322164 -0.0065322164 -4.6995683e-07 -7.2365476e-07 -9.7888589e-07 2.9267017e-07 -0.0065322164 0 23883500 -0.006532217 -0.006532217 -4.6304292e-07 -7.1243127e-07 -9.6358311e-07 2.8688561e-07 -0.006532217 0 23883600 -0.0065322177 -0.0065322177 -4.5627243e-07 -7.0143526e-07 -9.4859136e-07 2.8120934e-07 -0.0065322177 0 23883700 -0.0065322183 -0.0065322183 -4.4964168e-07 -6.9066124e-07 -9.3390311e-07 2.7563932e-07 -0.0065322183 0 23883800 -0.0065322189 -0.0065322189 -4.4314714e-07 -6.8010387e-07 -9.1951103e-07 2.7017349e-07 -0.0065322189 0 23883878 -0.0065322194 -0.0065322194 -4.3817373e-07 -6.7201616e-07 -9.0848622e-07 2.6598119e-07 -0.0065322194 0 Loop time of 43.6681 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065320398422 -0.00653221943464 -0.00653221944093 Force two-norm initial, final = 3.33297e-05 2.50797e-06 Force max component initial, final = 3.22724e-05 3.59041e-07 Final line search alpha, max atom move = 1 3.59041e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.047 | 39.047 | 39.047 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0052 | 1.0052 | 1.0052 | 0.0 | 2.30 Output | 0.064544 | 0.064544 | 0.064544 | 0.0 | 0.15 Modify | 0.030968 | 0.030968 | 0.030968 | 0.0 | 0.07 Other | | 3.52 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23883878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23883878 -0.0065350086 -0.0065350086 -0.0042634021 0.0014878642 5.9425587e-05 -0.014337496 -0.0065350086 0 23883900 -0.0065350188 -0.0065350188 -0.00018996738 0.00093275056 0.00051697522 -0.0020196279 -0.0065350188 0 23884000 -0.0065350268 -0.0065350268 -3.8925025e-06 -3.6690628e-06 -7.7311428e-06 -2.7730188e-07 -0.0065350268 0 23884100 -0.0065350343 -0.0065350343 -3.7858582e-06 -4.5770387e-06 -7.344722e-06 5.6418612e-07 -0.0065350343 0 23884200 -0.0065350415 -0.0065350415 -3.6849959e-06 -4.4793276e-06 -7.1858231e-06 6.1016306e-07 -0.0065350415 0 23884300 -0.0065350484 -0.0065350484 -3.5876133e-06 -4.3822168e-06 -7.03223e-06 6.5160695e-07 -0.0065350484 0 23884400 -0.006535055 -0.006535055 -3.4935638e-06 -4.2875259e-06 -6.8823196e-06 6.8915405e-07 -0.006535055 0 23884500 -0.0065350614 -0.0065350614 -3.4027092e-06 -4.1951941e-06 -6.7359969e-06 7.2306339e-07 -0.0065350614 0 23884600 -0.0065350675 -0.0065350675 -3.3149179e-06 -4.1051577e-06 -6.5931739e-06 7.5357786e-07 -0.0065350675 0 23884700 -0.0065350734 -0.0065350734 -3.2300648e-06 -4.0173551e-06 -6.4537648e-06 7.809255e-07 -0.0065350734 0 23884800 -0.006535079 -0.006535079 -3.1480306e-06 -3.9317264e-06 -6.3176859e-06 8.0532034e-07 -0.006535079 0 23884900 -0.0065350845 -0.0065350845 -3.068702e-06 -3.8482136e-06 -6.1848555e-06 8.2696319e-07 -0.0065350845 0 23885000 -0.0065350897 -0.0065350897 -2.9919705e-06 -3.7667602e-06 -6.0551939e-06 8.4604258e-07 -0.0065350897 0 23885100 -0.0065350948 -0.0065350948 -2.9177332e-06 -3.6873116e-06 -5.9286234e-06 8.6273533e-07 -0.0065350948 0 23885200 -0.0065350997 -0.0065350997 -2.8458918e-06 -3.6098147e-06 -5.8050682e-06 8.7720736e-07 -0.0065350997 0 23885300 -0.0065351044 -0.0065351044 -2.7763526e-06 -3.5342178e-06 -5.6844543e-06 8.8961434e-07 -0.0065351044 0 23885400 -0.0065351089 -0.0065351089 -2.7090261e-06 -3.460471e-06 -5.5667094e-06 9.0010221e-07 -0.0065351089 0 23885500 -0.0065351133 -0.0065351133 -2.6438269e-06 -3.3885255e-06 -5.4517631e-06 9.0880792e-07 -0.0065351133 0 23885600 -0.0065351176 -0.0065351176 -2.5806736e-06 -3.3183339e-06 -5.3395466e-06 9.1585983e-07 -0.0065351176 0 23885700 -0.0065351217 -0.0065351217 -2.5194884e-06 -3.2498505e-06 -5.2299929e-06 9.2137825e-07 -0.0065351217 0 23885800 -0.0065351256 -0.0065351256 -2.460197e-06 -3.1830304e-06 -5.1230365e-06 9.2547601e-07 -0.0065351256 0 23885900 -0.0065351294 -0.0065351294 -2.4027283e-06 -3.1178303e-06 -5.0186134e-06 9.2825885e-07 -0.0065351294 0 23886000 -0.0065351332 -0.0065351332 -2.3470145e-06 -3.0542079e-06 -4.9166614e-06 9.298258e-07 -0.0065351332 0 23886100 -0.0065351367 -0.0065351367 -2.2929907e-06 -2.9921221e-06 -4.8171196e-06 9.3026966e-07 -0.0065351367 0 23886200 -0.0065351402 -0.0065351402 -2.2405948e-06 -2.9315331e-06 -4.7199286e-06 9.2967735e-07 -0.0065351402 0 23886300 -0.0065351436 -0.0065351436 -2.1897674e-06 -2.872402e-06 -4.6250305e-06 9.2813025e-07 -0.0065351436 0 23886400 -0.0065351468 -0.0065351468 -2.1404518e-06 -2.8146911e-06 -4.5323687e-06 9.2570456e-07 -0.0065351468 0 23886500 -0.00653515 -0.00653515 -2.0925934e-06 -2.7583635e-06 -4.4418882e-06 9.2247155e-07 -0.00653515 0 23886600 -0.0065351531 -0.0065351531 -2.0461402e-06 -2.7033836e-06 -4.3535351e-06 9.1849795e-07 -0.0065351531 0 23886700 -0.0065351561 -0.0065351561 -2.0010424e-06 -2.6497165e-06 -4.2672568e-06 9.1384617e-07 -0.0065351561 0 23886800 -0.0065351589 -0.0065351589 -1.957252e-06 -2.5973285e-06 -4.1830022e-06 9.0857455e-07 -0.0065351589 0 23886900 -0.0065351618 -0.0065351618 -1.9147234e-06 -2.5461866e-06 -4.1007212e-06 9.0273763e-07 -0.0065351618 0 23887000 -0.0065351645 -0.0065351645 -1.8734124e-06 -2.4962587e-06 -4.020365e-06 8.9638639e-07 -0.0065351645 0 23887100 -0.0065351671 -0.0065351671 -1.8332771e-06 -2.4475137e-06 -3.9418862e-06 8.8956845e-07 -0.0065351671 0 23887200 -0.0065351697 -0.0065351697 -1.794277e-06 -2.3999212e-06 -3.8652382e-06 8.8232825e-07 -0.0065351697 0 23887300 -0.0065351722 -0.0065351722 -1.7563734e-06 -2.3534517e-06 -3.7903757e-06 8.7470729e-07 -0.0065351722 0 23887400 -0.0065351747 -0.0065351747 -1.7195289e-06 -2.3080764e-06 -3.7172546e-06 8.6674429e-07 -0.0065351747 0 23887500 -0.0065351771 -0.0065351771 -1.6837079e-06 -2.2637673e-06 -3.6458318e-06 8.5847535e-07 -0.0065351771 0 23887600 -0.0065351794 -0.0065351794 -1.6488761e-06 -2.2204972e-06 -3.5760653e-06 8.4993412e-07 -0.0065351794 0 23887700 -0.0065351816 -0.0065351816 -1.6150006e-06 -2.1782396e-06 -3.507914e-06 8.4115192e-07 -0.0065351816 0 23887800 -0.0065351838 -0.0065351838 -1.5820495e-06 -2.1369687e-06 -3.4413379e-06 8.3215799e-07 -0.0065351838 0 23887900 -0.006535186 -0.006535186 -1.5499926e-06 -2.0966593e-06 -3.3762981e-06 8.2297945e-07 -0.006535186 0 23888000 -0.0065351881 -0.0065351881 -1.5188006e-06 -2.0572869e-06 -3.3127565e-06 8.1364158e-07 -0.0065351881 0 23888100 -0.0065351901 -0.0065351901 -1.4884453e-06 -2.0188277e-06 -3.250676e-06 8.0416783e-07 -0.0065351901 0 23888200 -0.0065351921 -0.0065351921 -1.4588997e-06 -1.9812585e-06 -3.1900204e-06 7.9458001e-07 -0.0065351921 0 23888300 -0.0065351941 -0.0065351941 -1.4301376e-06 -1.9445568e-06 -3.1307545e-06 7.8489836e-07 -0.0065351941 0 23888400 -0.006535196 -0.006535196 -1.4021342e-06 -1.9087005e-06 -3.0728438e-06 7.7514162e-07 -0.006535196 0 23888500 -0.0065351979 -0.0065351979 -1.3748653e-06 -1.8736683e-06 -3.0162547e-06 7.6532717e-07 -0.0065351979 0 23888600 -0.0065351997 -0.0065351997 -1.3483076e-06 -1.8394392e-06 -2.9609545e-06 7.5547108e-07 -0.0065351997 0 23888700 -0.0065352015 -0.0065352015 -1.3224388e-06 -1.8059931e-06 -2.9069115e-06 7.4558823e-07 -0.0065352015 0 23888800 -0.0065352032 -0.0065352032 -1.2972373e-06 -1.77331e-06 -2.8540943e-06 7.3569234e-07 -0.0065352032 0 23888900 -0.0065352049 -0.0065352049 -1.2726825e-06 -1.7413708e-06 -2.8024728e-06 7.2579609e-07 -0.0065352049 0 23889000 -0.0065352066 -0.0065352066 -1.2487543e-06 -1.7101568e-06 -2.7520173e-06 7.1591116e-07 -0.0065352066 0 23889100 -0.0065352082 -0.0065352082 -1.2254335e-06 -1.6796496e-06 -2.702699e-06 7.0604824e-07 -0.0065352082 0 23889200 -0.0065352098 -0.0065352098 -1.2027014e-06 -1.6498315e-06 -2.6544899e-06 6.9621723e-07 -0.0065352098 0 23889300 -0.0065352114 -0.0065352114 -1.1805402e-06 -1.6206853e-06 -2.6073625e-06 6.8642718e-07 -0.0065352114 0 23889400 -0.0065352129 -0.0065352129 -1.1589325e-06 -1.5921939e-06 -2.56129e-06 6.7668636e-07 -0.0065352129 0 23889500 -0.0065352144 -0.0065352144 -1.1378618e-06 -1.5643411e-06 -2.5162465e-06 6.6700233e-07 -0.0065352144 0 23889600 -0.0065352159 -0.0065352159 -1.1173118e-06 -1.5371108e-06 -2.4722067e-06 6.57382e-07 -0.0065352159 0 23889700 -0.0065352174 -0.0065352174 -1.0972672e-06 -1.5104876e-06 -2.4291456e-06 6.4783163e-07 -0.0065352174 0 23889800 -0.0065352188 -0.0065352188 -1.0777128e-06 -1.4844561e-06 -2.3870393e-06 6.3835694e-07 -0.0065352188 0 23889900 -0.0065352202 -0.0065352202 -1.0586343e-06 -1.4590017e-06 -2.3458642e-06 6.2896305e-07 -0.0065352202 0 23890000 -0.0065352215 -0.0065352215 -1.0400176e-06 -1.4341099e-06 -2.3055974e-06 6.196546e-07 -0.0065352215 0 23890100 -0.0065352229 -0.0065352229 -1.0218492e-06 -1.4097669e-06 -2.2662166e-06 6.1043574e-07 -0.0065352229 0 23890200 -0.0065352242 -0.0065352242 -1.0041162e-06 -1.3859588e-06 -2.2277e-06 6.0131022e-07 -0.0065352242 0 23890300 -0.0065352255 -0.0065352255 -9.8680585e-07 -1.3626725e-06 -2.1900264e-06 5.9228135e-07 -0.0065352255 0 23890400 -0.0065352268 -0.0065352268 -9.6990604e-07 -1.3398951e-06 -2.153175e-06 5.8335203e-07 -0.0065352268 0 23890500 -0.006535228 -0.006535228 -9.5340498e-07 -1.3176139e-06 -2.1171259e-06 5.7452484e-07 -0.006535228 0 23890600 -0.0065352293 -0.0065352293 -9.3729128e-07 -1.2958166e-06 -2.0818592e-06 5.6580201e-07 -0.0065352293 0 23890700 -0.0065352305 -0.0065352305 -9.2155395e-07 -1.2744914e-06 -2.047356e-06 5.5718549e-07 -0.0065352305 0 23890800 -0.0065352317 -0.0065352317 -9.0618234e-07 -1.2536265e-06 -2.0135974e-06 5.4867688e-07 -0.0065352317 0 23890900 -0.0065352329 -0.0065352329 -8.9116616e-07 -1.2332107e-06 -1.9805654e-06 5.4027759e-07 -0.0065352329 0 23891000 -0.006535234 -0.006535234 -8.7649542e-07 -1.2132328e-06 -1.9482422e-06 5.3198873e-07 -0.006535234 0 23891100 -0.0065352352 -0.0065352352 -8.6216052e-07 -1.1936822e-06 -1.9166105e-06 5.2381119e-07 -0.0065352352 0 23891200 -0.0065352363 -0.0065352363 -8.4815211e-07 -1.1745484e-06 -1.8856536e-06 5.1574565e-07 -0.0065352363 0 23891300 -0.0065352374 -0.0065352374 -8.3446116e-07 -1.1558211e-06 -1.855355e-06 5.0779263e-07 -0.0065352374 0 23891400 -0.0065352385 -0.0065352385 -8.2107893e-07 -1.1374905e-06 -1.8256987e-06 4.9995241e-07 -0.0065352385 0 23891500 -0.0065352395 -0.0065352395 -8.0799696e-07 -1.1195468e-06 -1.7966692e-06 4.9222513e-07 -0.0065352395 0 23891600 -0.0065352406 -0.0065352406 -7.9520705e-07 -1.1019807e-06 -1.7682513e-06 4.8461078e-07 -0.0065352406 0 23891700 -0.0065352416 -0.0065352416 -7.8270126e-07 -1.0847829e-06 -1.7404301e-06 4.771092e-07 -0.0065352416 0 23891800 -0.0065352426 -0.0065352426 -7.704719e-07 -1.0679445e-06 -1.7131914e-06 4.697201e-07 -0.0065352426 0 23891900 -0.0065352437 -0.0065352437 -7.5851153e-07 -1.0514567e-06 -1.6865209e-06 4.6244309e-07 -0.0065352437 0 23892000 -0.0065352446 -0.0065352446 -7.4681292e-07 -1.0353112e-06 -1.6604051e-06 4.5527763e-07 -0.0065352446 0 23892100 -0.0065352456 -0.0065352456 -7.3536907e-07 -1.0194997e-06 -1.6348306e-06 4.4822309e-07 -0.0065352456 0 23892200 -0.0065352466 -0.0065352466 -7.2417321e-07 -1.004014e-06 -1.6097845e-06 4.412788e-07 -0.0065352466 0 23892300 -0.0065352475 -0.0065352475 -7.1321876e-07 -9.888463e-07 -1.5852539e-06 4.3444395e-07 -0.0065352475 0 23892400 -0.0065352485 -0.0065352485 -7.0249934e-07 -9.7398902e-07 -1.5612267e-06 4.2771766e-07 -0.0065352485 0 23892500 -0.0065352494 -0.0065352494 -6.9200879e-07 -9.594347e-07 -1.5376907e-06 4.21099e-07 -0.0065352494 0 23892600 -0.0065352503 -0.0065352503 -6.8174109e-07 -9.4517606e-07 -1.5146342e-06 4.1458697e-07 -0.0065352503 0 23892700 -0.0065352512 -0.0065352512 -6.7169046e-07 -9.3120605e-07 -1.4920458e-06 4.081805e-07 -0.0065352512 0 23892800 -0.0065352521 -0.0065352521 -6.6185124e-07 -9.1751778e-07 -1.4699145e-06 4.0187852e-07 -0.0065352521 0 23892900 -0.006535253 -0.006535253 -6.5221796e-07 -9.0410454e-07 -1.4482292e-06 3.9567984e-07 -0.006535253 0 23893000 -0.0065352539 -0.0065352539 -6.4278533e-07 -8.9095981e-07 -1.4269795e-06 3.895833e-07 -0.0065352539 0 23893100 -0.0065352547 -0.0065352547 -6.3354818e-07 -8.7807719e-07 -1.406155e-06 3.8358765e-07 -0.0065352547 0 23893200 -0.0065352556 -0.0065352556 -6.2450153e-07 -8.6545052e-07 -1.3857457e-06 3.7769167e-07 -0.0065352556 0 23893300 -0.0065352564 -0.0065352564 -6.1564052e-07 -8.5307373e-07 -1.3657419e-06 3.7189404e-07 -0.0065352564 0 23893400 -0.0065352573 -0.0065352573 -6.0696043e-07 -8.4094092e-07 -1.3461339e-06 3.661935e-07 -0.0065352573 0 23893500 -0.0065352581 -0.0065352581 -5.9845671e-07 -8.2904637e-07 -1.3269125e-06 3.6058869e-07 -0.0065352581 0 23893600 -0.0065352589 -0.0065352589 -5.9012492e-07 -8.1738449e-07 -1.3080685e-06 3.5507827e-07 -0.0065352589 0 23893700 -0.0065352597 -0.0065352597 -5.8196074e-07 -8.0594984e-07 -1.2895933e-06 3.4966093e-07 -0.0065352597 0 23893800 -0.0065352605 -0.0065352605 -5.7395998e-07 -7.9473708e-07 -1.2714781e-06 3.4433528e-07 -0.0065352605 0 23893878 -0.0065352611 -0.0065352611 -5.6783023e-07 -7.8614184e-07 -1.2575929e-06 3.4024404e-07 -0.0065352611 0 Loop time of 43.6874 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653500858548 -0.00653526108175 -0.00653526108955 Force two-norm initial, final = 3.92355e-05 2.79119e-06 Force max component initial, final = 3.79926e-05 5.44036e-07 Final line search alpha, max atom move = 1 5.44036e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.044 | 39.044 | 39.044 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0876 | 1.0876 | 1.0876 | 0.0 | 2.49 Output | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.05 Modify | 0.071854 | 0.071854 | 0.071854 | 0.0 | 0.16 Other | | 3.46 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23893878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23893878 -0.0065384718 -0.0065384718 -0.0048605629 0.0015260799 0.00013921577 -0.016246984 -0.0065384718 0 23893900 -0.006538485 -0.006538485 -0.00021603752 0.0010304058 0.00061522274 -0.0022937411 -0.006538485 0 23894000 -0.0065384959 -0.0065384959 -4.4865108e-06 -3.2463562e-06 -8.9204374e-06 -1.2927388e-06 -0.0065384959 0 23894100 -0.006538506 -0.006538506 -4.3656041e-06 -4.246481e-06 -8.5622022e-06 -2.8812907e-07 -0.006538506 0 23894200 -0.0065385158 -0.0065385158 -4.251067e-06 -4.1598977e-06 -8.3875922e-06 -2.0571115e-07 -0.0065385158 0 23894300 -0.0065385251 -0.0065385251 -4.140484e-06 -4.0735113e-06 -8.2184548e-06 -1.29486e-07 -0.0065385251 0 23894400 -0.0065385342 -0.0065385342 -4.0336879e-06 -3.9892403e-06 -8.0531451e-06 -5.8678408e-08 -0.0065385342 0 23894500 -0.0065385429 -0.0065385429 -3.9305212e-06 -3.9070312e-06 -7.891571e-06 7.0385404e-09 -0.0065385429 0 23894600 -0.0065385512 -0.0065385512 -3.8308339e-06 -3.8268273e-06 -7.7336469e-06 6.7972615e-08 -0.0065385512 0 23894700 -0.0065385593 -0.0065385593 -3.7344832e-06 -3.7485737e-06 -7.5792895e-06 1.2441376e-07 -0.0065385593 0 23894800 -0.0065385671 -0.0065385671 -3.6413333e-06 -3.6722177e-06 -7.4284172e-06 1.7663512e-07 -0.0065385671 0 23894900 -0.0065385746 -0.0065385746 -3.5512547e-06 -3.5977078e-06 -7.2809502e-06 2.2489407e-07 -0.0065385746 0 23895000 -0.0065385818 -0.0065385818 -3.4641241e-06 -3.5249946e-06 -7.1368107e-06 2.6943306e-07 -0.0065385818 0 23895100 -0.0065385888 -0.0065385888 -3.379824e-06 -3.4540298e-06 -6.9959226e-06 3.1048048e-07 -0.0065385888 0 23895200 -0.0065385955 -0.0065385955 -3.2982423e-06 -3.3847669e-06 -6.8582114e-06 3.4825147e-07 -0.0065385955 0 23895300 -0.006538602 -0.006538602 -3.2192721e-06 -3.3171608e-06 -6.7236042e-06 3.8294873e-07 -0.006538602 0 23895400 -0.0065386083 -0.0065386083 -3.1428116e-06 -3.2511678e-06 -6.5920301e-06 4.1476317e-07 -0.0065386083 0 23895500 -0.0065386144 -0.0065386144 -3.0687634e-06 -3.1867454e-06 -6.4634195e-06 4.4387459e-07 -0.0065386144 0 23895600 -0.0065386203 -0.0065386203 -2.9970348e-06 -3.1238525e-06 -6.3377043e-06 4.7045235e-07 -0.0065386203 0 23895700 -0.006538626 -0.006538626 -2.927537e-06 -3.0624491e-06 -6.2148179e-06 4.9465596e-07 -0.006538626 0 23895800 -0.0065386315 -0.0065386315 -2.8601854e-06 -3.0024965e-06 -6.0946955e-06 5.1663564e-07 -0.0065386315 0 23895900 -0.0065386369 -0.0065386369 -2.7948992e-06 -2.943957e-06 -5.9772734e-06 5.365328e-07 -0.0065386369 0 23896000 -0.006538642 -0.006538642 -2.7316009e-06 -2.8867941e-06 -5.8624893e-06 5.5448065e-07 -0.006538642 0 23896100 -0.0065386471 -0.0065386471 -2.6702168e-06 -2.8309724e-06 -5.7502826e-06 5.7060458e-07 -0.0065386471 0 23896200 -0.0065386519 -0.0065386519 -2.6106761e-06 -2.7764573e-06 -5.6405937e-06 5.8502261e-07 -0.0065386519 0 23896300 -0.0065386566 -0.0065386566 -2.5529113e-06 -2.7232154e-06 -5.5333645e-06 5.9784589e-07 -0.0065386566 0 23896400 -0.0065386612 -0.0065386612 -2.4968577e-06 -2.6712141e-06 -5.4285381e-06 6.0917902e-07 -0.0065386612 0 23896500 -0.0065386657 -0.0065386657 -2.4424534e-06 -2.6204217e-06 -5.326059e-06 6.191204e-07 -0.0065386657 0 23896600 -0.00653867 -0.00653867 -2.3896392e-06 -2.5708076e-06 -5.2258727e-06 6.277627e-07 -0.00653867 0 23896700 -0.0065386742 -0.0065386742 -2.3383583e-06 -2.5223418e-06 -5.1279262e-06 6.3519304e-07 -0.0065386742 0 23896800 -0.0065386782 -0.0065386782 -2.2885564e-06 -2.4749952e-06 -5.0321674e-06 6.4149343e-07 -0.0065386782 0 23896900 -0.0065386822 -0.0065386822 -2.2401813e-06 -2.4287395e-06 -4.9385456e-06 6.4674101e-07 -0.0065386822 0 23897000 -0.0065386861 -0.0065386861 -2.1931833e-06 -2.3835472e-06 -4.847011e-06 6.510083e-07 -0.0065386861 0 23897100 -0.0065386898 -0.0065386898 -2.1475144e-06 -2.3393916e-06 -4.7575152e-06 6.5436353e-07 -0.0065386898 0 23897200 -0.0065386935 -0.0065386935 -2.1031288e-06 -2.2962466e-06 -4.6700106e-06 6.5687084e-07 -0.0065386935 0 23897300 -0.006538697 -0.006538697 -2.0599824e-06 -2.2540868e-06 -4.5844508e-06 6.5859052e-07 -0.006538697 0 23897400 -0.0065387005 -0.0065387005 -2.018033e-06 -2.2128876e-06 -4.5007906e-06 6.5957924e-07 -0.0065387005 0 23897500 -0.0065387038 -0.0065387038 -1.9772401e-06 -2.172625e-06 -4.4189855e-06 6.5989025e-07 -0.0065387038 0 23897600 -0.0065387071 -0.0065387071 -1.9375647e-06 -2.1332756e-06 -4.3389923e-06 6.5957358e-07 -0.0065387071 0 23897700 -0.0065387103 -0.0065387103 -1.8989696e-06 -2.0948166e-06 -4.2607685e-06 6.5867624e-07 -0.0065387103 0 23897800 -0.0065387135 -0.0065387135 -1.8614188e-06 -2.057226e-06 -4.1842728e-06 6.5724233e-07 -0.0065387135 0 23897900 -0.0065387165 -0.0065387165 -1.8248778e-06 -2.0204821e-06 -4.1094647e-06 6.553133e-07 -0.0065387165 0 23898000 -0.0065387195 -0.0065387195 -1.7893136e-06 -1.9845639e-06 -4.0363048e-06 6.5292804e-07 -0.0065387195 0 23898100 -0.0065387224 -0.0065387224 -1.7546941e-06 -1.949451e-06 -3.9647544e-06 6.5012306e-07 -0.0065387224 0 23898200 -0.0065387252 -0.0065387252 -1.7209889e-06 -1.9151235e-06 -3.8947758e-06 6.4693257e-07 -0.0065387252 0 23898300 -0.006538728 -0.006538728 -1.6881685e-06 -1.8815621e-06 -3.8263321e-06 6.4338873e-07 -0.006538728 0 23898400 -0.0065387307 -0.0065387307 -1.6562045e-06 -1.8487477e-06 -3.7593872e-06 6.3952157e-07 -0.0065387307 0 23898500 -0.0065387334 -0.0065387334 -1.6250696e-06 -1.816662e-06 -3.6939061e-06 6.3535936e-07 -0.0065387334 0 23898600 -0.006538736 -0.006538736 -1.5947377e-06 -1.7852872e-06 -3.6298544e-06 6.3092853e-07 -0.006538736 0 23898700 -0.0065387385 -0.0065387385 -1.5651834e-06 -1.7546056e-06 -3.5671984e-06 6.2625384e-07 -0.0065387385 0 23898800 -0.006538741 -0.006538741 -1.5363824e-06 -1.7246004e-06 -3.5059054e-06 6.2135844e-07 -0.006538741 0 23898900 -0.0065387434 -0.0065387434 -1.5083114e-06 -1.695255e-06 -3.4459433e-06 6.1626406e-07 -0.0065387434 0 23899000 -0.0065387458 -0.0065387458 -1.4809477e-06 -1.6665531e-06 -3.3872809e-06 6.1099098e-07 -0.0065387458 0 23899100 -0.0065387481 -0.0065387481 -1.4542695e-06 -1.6384792e-06 -3.3298875e-06 6.0555817e-07 -0.0065387481 0 23899200 -0.0065387504 -0.0065387504 -1.428256e-06 -1.6110179e-06 -3.2737334e-06 5.9998336e-07 -0.0065387504 0 23899300 -0.0065387527 -0.0065387527 -1.4028869e-06 -1.5841542e-06 -3.2187895e-06 5.9428311e-07 -0.0065387527 0 23899400 -0.0065387549 -0.0065387549 -1.3781427e-06 -1.5578737e-06 -3.1650272e-06 5.8847291e-07 -0.0065387549 0 23899500 -0.006538757 -0.006538757 -1.3540046e-06 -1.5321621e-06 -3.1124188e-06 5.8256716e-07 -0.006538757 0 23899600 -0.0065387591 -0.0065387591 -1.3304544e-06 -1.5070056e-06 -3.0609371e-06 5.7657933e-07 -0.0065387591 0 23899700 -0.0065387612 -0.0065387612 -1.3074748e-06 -1.4823908e-06 -3.0105557e-06 5.7052194e-07 -0.0065387612 0 23899800 -0.0065387632 -0.0065387632 -1.2850488e-06 -1.4583045e-06 -2.9612486e-06 5.6440667e-07 -0.0065387632 0 23899900 -0.0065387652 -0.0065387652 -1.2631601e-06 -1.434734e-06 -2.9129907e-06 5.5824439e-07 -0.0065387652 0 23900000 -0.0065387672 -0.0065387672 -1.241793e-06 -1.4116669e-06 -2.8657573e-06 5.520452e-07 -0.0065387672 0 23900100 -0.0065387691 -0.0065387691 -1.2209323e-06 -1.3890909e-06 -2.8195243e-06 5.4581847e-07 -0.0065387691 0 23900200 -0.006538771 -0.006538771 -1.2005632e-06 -1.3669943e-06 -2.7742682e-06 5.3957292e-07 -0.006538771 0 23900300 -0.0065387728 -0.0065387728 -1.1806717e-06 -1.3453655e-06 -2.7299662e-06 5.3331662e-07 -0.0065387728 0 23900400 -0.0065387746 -0.0065387746 -1.161244e-06 -1.3241933e-06 -2.6865957e-06 5.2705705e-07 -0.0065387746 0 23900500 -0.0065387764 -0.0065387764 -1.1422669e-06 -1.3034668e-06 -2.644135e-06 5.2080113e-07 -0.0065387764 0 23900600 -0.0065387782 -0.0065387782 -1.1237276e-06 -1.2831752e-06 -2.6025627e-06 5.1455525e-07 -0.0065387782 0 23900700 -0.0065387799 -0.0065387799 -1.1056136e-06 -1.2633082e-06 -2.5618581e-06 5.0832533e-07 -0.0065387799 0 23900800 -0.0065387816 -0.0065387816 -1.0879132e-06 -1.2438555e-06 -2.5220007e-06 5.0211678e-07 -0.0065387816 0 23900900 -0.0065387833 -0.0065387833 -1.0706145e-06 -1.2248075e-06 -2.4829708e-06 4.9593462e-07 -0.0065387833 0 23901000 -0.0065387849 -0.0065387849 -1.0537066e-06 -1.2061543e-06 -2.444749e-06 4.8978345e-07 -0.0065387849 0 23901100 -0.0065387866 -0.0065387866 -1.0371785e-06 -1.1878866e-06 -2.4073164e-06 4.8366747e-07 -0.0065387866 0 23901200 -0.0065387882 -0.0065387882 -1.0210198e-06 -1.1699953e-06 -2.3706547e-06 4.7759054e-07 -0.0065387882 0 23901300 -0.0065387897 -0.0065387897 -1.0052203e-06 -1.1524714e-06 -2.3347457e-06 4.7155619e-07 -0.0065387897 0 23901400 -0.0065387913 -0.0065387913 -9.8977019e-07 -1.1353062e-06 -2.299572e-06 4.6556762e-07 -0.0065387913 0 23901500 -0.0065387928 -0.0065387928 -9.7465997e-07 -1.1184913e-06 -2.2651164e-06 4.5962772e-07 -0.0065387928 0 23901600 -0.0065387943 -0.0065387943 -9.5988046e-07 -1.1020184e-06 -2.2313622e-06 4.5373914e-07 -0.0065387943 0 23901700 -0.0065387958 -0.0065387958 -9.454227e-07 -1.0858793e-06 -2.1982931e-06 4.4790426e-07 -0.0065387958 0 23901800 -0.0065387972 -0.0065387972 -9.3127809e-07 -1.0700664e-06 -2.1658931e-06 4.421252e-07 -0.0065387972 0 23901900 -0.0065387987 -0.0065387987 -9.1743825e-07 -1.0545718e-06 -2.1341468e-06 4.3640388e-07 -0.0065387987 0 23902000 -0.0065388001 -0.0065388001 -9.0389507e-07 -1.0393881e-06 -2.1030391e-06 4.3074199e-07 -0.0065388001 0 23902100 -0.0065388015 -0.0065388015 -8.906407e-07 -1.0245082e-06 -2.072555e-06 4.2514102e-07 -0.0065388015 0 23902200 -0.0065388028 -0.0065388028 -8.7766753e-07 -1.0099247e-06 -2.0426801e-06 4.1960229e-07 -0.0065388028 0 23902300 -0.0065388042 -0.0065388042 -8.6496817e-07 -9.9563096e-07 -2.0134005e-06 4.1412695e-07 -0.0065388042 0 23902400 -0.0065388055 -0.0065388055 -8.5253547e-07 -9.8162004e-07 -1.9847023e-06 4.0871598e-07 -0.0065388055 0 23902500 -0.0065388068 -0.0065388068 -8.4036249e-07 -9.6788545e-07 -1.9565722e-06 4.0337021e-07 -0.0065388068 0 23902600 -0.0065388081 -0.0065388081 -8.284425e-07 -9.5442075e-07 -1.9289971e-06 3.9809034e-07 -0.0065388081 0 23902700 -0.0065388094 -0.0065388094 -8.1676898e-07 -9.4121969e-07 -1.9019642e-06 3.9287693e-07 -0.0065388094 0 23902800 -0.0065388107 -0.0065388107 -8.0533558e-07 -9.2827616e-07 -1.875461e-06 3.8773043e-07 -0.0065388107 0 23902900 -0.0065388119 -0.0065388119 -7.9413618e-07 -9.1558424e-07 -1.8494755e-06 3.8265118e-07 -0.0065388119 0 23903000 -0.0065388131 -0.0065388131 -7.8316481e-07 -9.0313811e-07 -1.8239957e-06 3.776394e-07 -0.0065388131 0 23903100 -0.0065388144 -0.0065388144 -7.7241569e-07 -8.9093213e-07 -1.7990102e-06 3.7269523e-07 -0.0065388144 0 23903200 -0.0065388156 -0.0065388156 -7.618832e-07 -8.7896076e-07 -1.7745075e-06 3.678187e-07 -0.0065388156 0 23903300 -0.0065388167 -0.0065388167 -7.5156189e-07 -8.6721867e-07 -1.7504768e-06 3.630098e-07 -0.0065388167 0 23903400 -0.0065388179 -0.0065388179 -7.4144648e-07 -8.5570058e-07 -1.7269073e-06 3.582684e-07 -0.0065388179 0 23903500 -0.0065388191 -0.0065388191 -7.3153182e-07 -8.4440139e-07 -1.7037884e-06 3.5359435e-07 -0.0065388191 0 23903600 -0.0065388202 -0.0065388202 -7.2181295e-07 -8.3331611e-07 -1.6811101e-06 3.4898735e-07 -0.0065388202 0 23903700 -0.0065388213 -0.0065388213 -7.1228498e-07 -8.2243988e-07 -1.6588622e-06 3.4444713e-07 -0.0065388213 0 23903800 -0.0065388224 -0.0065388224 -7.0294324e-07 -8.1176795e-07 -1.6370351e-06 3.3997332e-07 -0.0065388224 0 23903878 -0.0065388233 -0.0065388233 -6.9578301e-07 -8.035827e-07 -1.6202959e-06 3.3652959e-07 -0.0065388233 0 Loop time of 43.4919 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00653847182459 -0.00653882327727 -0.00653882328821 Force two-norm initial, final = 4.44635e-05 3.30704e-06 Force max component initial, final = 4.30361e-05 7.38861e-07 Final line search alpha, max atom move = 1 7.38861e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.376 | 39.376 | 39.376 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86599 | 0.86599 | 0.86599 | 0.0 | 1.99 Output | 0.0033264 | 0.0033264 | 0.0033264 | 0.0 | 0.01 Modify | 0.030805 | 0.030805 | 0.030805 | 0.0 | 0.07 Other | | 3.216 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23903878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23903878 -0.0065427844 -0.0065427844 -0.0059170889 0.0014920632 -0.00016673756 -0.019076592 -0.0065427844 0 23903900 -0.0065428023 -0.0065428023 -0.00026149522 0.001197649 0.00069314361 -0.0026752783 -0.0065428023 0 23904000 -0.0065428167 -0.0065428167 -5.0425694e-06 -2.2202092e-06 -1.0247456e-05 -2.6600429e-06 -0.0065428167 0 23904100 -0.0065428302 -0.0065428302 -4.9095067e-06 -3.4740931e-06 -9.81289e-06 -1.441537e-06 -0.0065428302 0 23904200 -0.0065428431 -0.0065428431 -4.7832737e-06 -3.4062153e-06 -9.6247361e-06 -1.3188698e-06 -0.0065428431 0 23904300 -0.0065428557 -0.0065428557 -4.661376e-06 -3.3376463e-06 -9.4424478e-06 -1.2040338e-06 -0.0065428557 0 23904400 -0.0065428678 -0.0065428678 -4.5436311e-06 -3.2707779e-06 -9.2640211e-06 -1.0960941e-06 -0.0065428678 0 23904500 -0.0065428794 -0.0065428794 -4.429867e-06 -3.2055655e-06 -9.0893692e-06 -9.9466619e-07 -0.0065428794 0 23904600 -0.0065428907 -0.0065428907 -4.3199201e-06 -3.1419602e-06 -8.9184129e-06 -8.9938723e-07 -0.0065428907 0 23904700 -0.0065429016 -0.0065429016 -4.2136346e-06 -3.0799151e-06 -8.7510745e-06 -8.0991415e-07 -0.0065429016 0 23904800 -0.0065429121 -0.0065429121 -4.1108619e-06 -3.0193848e-06 -8.5872782e-06 -7.2592261e-07 -0.0065429121 0 23904900 -0.0065429223 -0.0065429223 -4.0114605e-06 -2.9603259e-06 -8.4269495e-06 -6.4710612e-07 -0.0065429223 0 23905000 -0.0065429321 -0.0065429321 -3.9152956e-06 -2.9026963e-06 -8.2700155e-06 -5.7317488e-07 -0.0065429321 0 23905100 -0.0065429416 -0.0065429416 -3.8222385e-06 -2.8464555e-06 -8.116405e-06 -5.0385493e-07 -0.0065429416 0 23905200 -0.0065429508 -0.0065429508 -3.7321665e-06 -2.7915644e-06 -7.9660478e-06 -4.388873e-07 -0.0065429508 0 23905300 -0.0065429598 -0.0065429598 -3.6449627e-06 -2.7379854e-06 -7.8188755e-06 -3.7802719e-07 -0.0065429598 0 23905400 -0.0065429684 -0.0065429684 -3.5605154e-06 -2.685682e-06 -7.6748209e-06 -3.2104314e-07 -0.0065429684 0 23905500 -0.0065429768 -0.0065429768 -3.4787179e-06 -2.6346191e-06 -7.5338182e-06 -2.6771636e-07 -0.0065429768 0 23905600 -0.0065429849 -0.0065429849 -3.3994685e-06 -2.5847626e-06 -7.3958028e-06 -2.1783999e-07 -0.0065429849 0 23905700 -0.0065429928 -0.0065429928 -3.3226699e-06 -2.5360798e-06 -7.2607115e-06 -1.7121849e-07 -0.0065429928 0 23905800 -0.0065430004 -0.0065430004 -3.2482294e-06 -2.4885389e-06 -7.1284822e-06 -1.27667e-07 -0.0065430004 0 23905900 -0.0065430078 -0.0065430078 -3.1760581e-06 -2.4421091e-06 -6.9990543e-06 -8.701077e-08 -0.0065430078 0 23906000 -0.006543015 -0.006543015 -3.1060711e-06 -2.3967607e-06 -6.872368e-06 -4.9084575e-08 -0.006543015 0 23906100 -0.006543022 -0.006543022 -3.0381874e-06 -2.3524649e-06 -6.748365e-06 -1.3732257e-08 -0.006543022 0 23906200 -0.0065430288 -0.0065430288 -2.9723294e-06 -2.3091938e-06 -6.6269881e-06 1.9193797e-08 -0.0065430288 0 23906300 -0.0065430353 -0.0065430353 -2.9084228e-06 -2.2669204e-06 -6.5081811e-06 4.9833177e-08 -0.0065430353 0 23906400 -0.0065430418 -0.0065430418 -2.8463966e-06 -2.2256185e-06 -6.3918889e-06 7.8317749e-08 -0.0065430418 0 23906500 -0.006543048 -0.006543048 -2.7861828e-06 -2.1852628e-06 -6.2780577e-06 1.047722e-07 -0.006543048 0 23906600 -0.0065430541 -0.0065430541 -2.7277163e-06 -2.1458285e-06 -6.1666346e-06 1.2931438e-07 -0.0065430541 0 23906700 -0.00654306 -0.00654306 -2.6709347e-06 -2.1072919e-06 -6.0575678e-06 1.5205567e-07 -0.00654306 0 23906800 -0.0065430657 -0.0065430657 -2.6157784e-06 -2.0696299e-06 -5.9508065e-06 1.7310134e-07 -0.0065430657 0 23906900 -0.0065430713 -0.0065430713 -2.56219e-06 -2.0328199e-06 -5.8463009e-06 1.9255085e-07 -0.0065430713 0 23907000 -0.0065430768 -0.0065430768 -2.5101147e-06 -1.9968401e-06 -5.7440023e-06 2.1049821e-07 -0.0065430768 0 23907100 -0.0065430821 -0.0065430821 -2.4595e-06 -1.9616694e-06 -5.6438629e-06 2.2703228e-07 -0.0065430821 0 23907200 -0.0065430873 -0.0065430873 -2.4102954e-06 -1.9272873e-06 -5.5458358e-06 2.4223696e-07 -0.0065430873 0 23907300 -0.0065430924 -0.0065430924 -2.3624524e-06 -1.8936737e-06 -5.4498752e-06 2.5619159e-07 -0.0065430924 0 23907400 -0.0065430973 -0.0065430973 -2.3159247e-06 -1.8608093e-06 -5.355936e-06 2.6897104e-07 -0.0065430973 0 23907500 -0.0065431021 -0.0065431021 -2.2706678e-06 -1.8286752e-06 -5.2639743e-06 2.8064615e-07 -0.0065431021 0 23907600 -0.0065431068 -0.0065431068 -2.2266388e-06 -1.7972531e-06 -5.1739469e-06 2.9128373e-07 -0.0065431068 0 23907700 -0.0065431114 -0.0065431114 -2.1837966e-06 -1.7665253e-06 -5.0858115e-06 3.0094696e-07 -0.0065431114 0 23907800 -0.0065431159 -0.0065431159 -2.1421019e-06 -1.7364744e-06 -4.9995267e-06 3.0969547e-07 -0.0065431159 0 23907900 -0.0065431203 -0.0065431203 -2.1015167e-06 -1.7070836e-06 -4.9150521e-06 3.175856e-07 -0.0065431203 0 23908000 -0.0065431246 -0.0065431246 -2.0620046e-06 -1.6783365e-06 -4.8323478e-06 3.2467051e-07 -0.0065431246 0 23908100 -0.0065431288 -0.0065431288 -2.0235306e-06 -1.6502173e-06 -4.751375e-06 3.3100042e-07 -0.0065431288 0 23908200 -0.0065431329 -0.0065431329 -1.9860611e-06 -1.6227105e-06 -4.6720956e-06 3.3662276e-07 -0.0065431329 0 23908300 -0.0065431369 -0.0065431369 -1.9495637e-06 -1.595801e-06 -4.5944723e-06 3.4158225e-07 -0.0065431369 0 23908400 -0.0065431408 -0.0065431408 -1.9140072e-06 -1.5694741e-06 -4.5184686e-06 3.4592115e-07 -0.0065431408 0 23908500 -0.0065431447 -0.0065431447 -1.8793618e-06 -1.5437157e-06 -4.4440489e-06 3.4967929e-07 -0.0065431447 0 23908600 -0.0065431484 -0.0065431484 -1.8455985e-06 -1.5185118e-06 -4.371178e-06 3.5289431e-07 -0.0065431484 0 23908700 -0.0065431521 -0.0065431521 -1.8126897e-06 -1.493849e-06 -4.2998218e-06 3.5560168e-07 -0.0065431521 0 23908800 -0.0065431558 -0.0065431558 -1.7806086e-06 -1.4697141e-06 -4.2299467e-06 3.5783488e-07 -0.0065431558 0 23908900 -0.0065431593 -0.0065431593 -1.7493296e-06 -1.4460942e-06 -4.16152e-06 3.5962547e-07 -0.0065431593 0 23909000 -0.0065431628 -0.0065431628 -1.7188278e-06 -1.4229771e-06 -4.0945095e-06 3.6100322e-07 -0.0065431628 0 23909100 -0.0065431662 -0.0065431662 -1.6890794e-06 -1.4003505e-06 -4.0288838e-06 3.6199621e-07 -0.0065431662 0 23909200 -0.0065431695 -0.0065431695 -1.6600613e-06 -1.3782026e-06 -3.9646122e-06 3.6263091e-07 -0.0065431695 0 23909300 -0.0065431728 -0.0065431728 -1.6317514e-06 -1.3565219e-06 -3.9016645e-06 3.6293224e-07 -0.0065431728 0 23909400 -0.006543176 -0.006543176 -1.6041283e-06 -1.3352972e-06 -3.8400115e-06 3.6292372e-07 -0.006543176 0 23909500 -0.0065431792 -0.0065431792 -1.5771715e-06 -1.3145177e-06 -3.7796242e-06 3.6262747e-07 -0.0065431792 0 23909600 -0.0065431823 -0.0065431823 -1.5508609e-06 -1.2941726e-06 -3.7204745e-06 3.6206436e-07 -0.0065431823 0 23909700 -0.0065431853 -0.0065431853 -1.5251775e-06 -1.2742516e-06 -3.6625349e-06 3.6125402e-07 -0.0065431853 0 23909800 -0.0065431883 -0.0065431883 -1.5001027e-06 -1.2547447e-06 -3.6057785e-06 3.6021496e-07 -0.0065431883 0 23909900 -0.0065431912 -0.0065431912 -1.4756187e-06 -1.235642e-06 -3.5501787e-06 3.5896456e-07 -0.0065431912 0 23910000 -0.0065431941 -0.0065431941 -1.4517082e-06 -1.2169339e-06 -3.49571e-06 3.5751923e-07 -0.0065431941 0 23910100 -0.006543197 -0.006543197 -1.4283546e-06 -1.1986111e-06 -3.442347e-06 3.5589434e-07 -0.006543197 0 23910200 -0.0065431998 -0.0065431998 -1.4055417e-06 -1.1806644e-06 -3.3900651e-06 3.541044e-07 -0.0065431998 0 23910300 -0.0065432025 -0.0065432025 -1.3832541e-06 -1.1630851e-06 -3.3388402e-06 3.5216304e-07 -0.0065432025 0 23910400 -0.0065432052 -0.0065432052 -1.3614768e-06 -1.1458646e-06 -3.2886488e-06 3.5008304e-07 -0.0065432052 0 23910500 -0.0065432078 -0.0065432078 -1.3401952e-06 -1.1289942e-06 -3.2394677e-06 3.4787646e-07 -0.0065432078 0 23910600 -0.0065432105 -0.0065432105 -1.3193953e-06 -1.112466e-06 -3.1912745e-06 3.4555458e-07 -0.0065432105 0 23910700 -0.006543213 -0.006543213 -1.2990636e-06 -1.0962718e-06 -3.1440471e-06 3.43128e-07 -0.006543213 0 23910800 -0.0065432156 -0.0065432156 -1.279187e-06 -1.0804039e-06 -3.0977639e-06 3.406067e-07 -0.0065432156 0 23910900 -0.006543218 -0.006543218 -1.2597529e-06 -1.0648546e-06 -3.052404e-06 3.3800001e-07 -0.006543218 0 23911000 -0.0065432205 -0.0065432205 -1.2407489e-06 -1.0496166e-06 -3.0079467e-06 3.3531668e-07 -0.0065432205 0 23911100 -0.0065432229 -0.0065432229 -1.2221632e-06 -1.0346827e-06 -2.9643719e-06 3.3256493e-07 -0.0065432229 0 23911200 -0.0065432253 -0.0065432253 -1.2039844e-06 -1.0200457e-06 -2.92166e-06 3.2975245e-07 -0.0065432253 0 23911300 -0.0065432276 -0.0065432276 -1.1862014e-06 -1.0056988e-06 -2.8797917e-06 3.2688643e-07 -0.0065432276 0 23911400 -0.0065432299 -0.0065432299 -1.1688033e-06 -9.9163535e-07 -2.8387482e-06 3.2397362e-07 -0.0065432299 0 23911500 -0.0065432322 -0.0065432322 -1.1517799e-06 -9.7784877e-07 -2.7985113e-06 3.2102031e-07 -0.0065432322 0 23911600 -0.0065432344 -0.0065432344 -1.135121e-06 -9.643327e-07 -2.7590628e-06 3.1803242e-07 -0.0065432344 0 23911700 -0.0065432366 -0.0065432366 -1.118817e-06 -9.5108095e-07 -2.7203853e-06 3.1501542e-07 -0.0065432366 0 23911800 -0.0065432388 -0.0065432388 -1.1028582e-06 -9.3808742e-07 -2.6824617e-06 3.1197447e-07 -0.0065432388 0 23911900 -0.006543241 -0.006543241 -1.0872357e-06 -9.2534623e-07 -2.6452753e-06 3.0891432e-07 -0.006543241 0 23912000 -0.0065432431 -0.0065432431 -1.0719405e-06 -9.1285163e-07 -2.6088095e-06 3.0583951e-07 -0.0065432431 0 23912100 -0.0065432452 -0.0065432452 -1.0569641e-06 -9.0059797e-07 -2.5730485e-06 3.0275413e-07 -0.0065432452 0 23912200 -0.0065432472 -0.0065432472 -1.0422981e-06 -8.8857978e-07 -2.5379767e-06 2.9966208e-07 -0.0065432472 0 23912300 -0.0065432493 -0.0065432493 -1.0279345e-06 -8.7679173e-07 -2.5035787e-06 2.9656695e-07 -0.0065432493 0 23912400 -0.0065432513 -0.0065432513 -1.0138654e-06 -8.6522859e-07 -2.4698397e-06 2.9347208e-07 -0.0065432513 0 23912500 -0.0065432532 -0.0065432532 -1.0000832e-06 -8.5388527e-07 -2.436745e-06 2.9038057e-07 -0.0065432532 0 23912600 -0.0065432552 -0.0065432552 -9.8658069e-07 -8.4275681e-07 -2.4042805e-06 2.872953e-07 -0.0065432552 0 23912700 -0.0065432571 -0.0065432571 -9.7335058e-07 -8.3183838e-07 -2.3724323e-06 2.8421889e-07 -0.0065432571 0 23912800 -0.006543259 -0.006543259 -9.6038601e-07 -8.2112525e-07 -2.3411866e-06 2.8115383e-07 -0.006543259 0 23912900 -0.0065432609 -0.0065432609 -9.4768026e-07 -8.1061282e-07 -2.3105303e-06 2.7810237e-07 -0.0065432609 0 23913000 -0.0065432628 -0.0065432628 -9.3522682e-07 -8.0029659e-07 -2.2804504e-06 2.7506658e-07 -0.0065432628 0 23913100 -0.0065432646 -0.0065432646 -9.2301935e-07 -7.9017217e-07 -2.2509343e-06 2.7204839e-07 -0.0065432646 0 23913200 -0.0065432664 -0.0065432664 -9.1105171e-07 -7.8023528e-07 -2.2219694e-06 2.6904957e-07 -0.0065432664 0 23913300 -0.0065432682 -0.0065432682 -8.9931796e-07 -7.7048177e-07 -2.1935438e-06 2.660717e-07 -0.0065432682 0 23913400 -0.0065432699 -0.0065432699 -8.8781229e-07 -7.6090752e-07 -2.1656456e-06 2.6311628e-07 -0.0065432699 0 23913500 -0.0065432717 -0.0065432717 -8.7652911e-07 -7.515086e-07 -2.1382633e-06 2.6018462e-07 -0.0065432717 0 23913600 -0.0065432734 -0.0065432734 -8.6546295e-07 -7.4228113e-07 -2.1113857e-06 2.5727795e-07 -0.0065432734 0 23913700 -0.0065432751 -0.0065432751 -8.5460851e-07 -7.332213e-07 -2.0850016e-06 2.5439735e-07 -0.0065432751 0 23913800 -0.0065432768 -0.0065432768 -8.4396064e-07 -7.2432542e-07 -2.0591003e-06 2.5154385e-07 -0.0065432768 0 23913878 -0.0065432781 -0.0065432781 -8.357955e-07 -7.1749816e-07 -2.0392258e-06 2.4933748e-07 -0.0065432781 0 Loop time of 43.61 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654278438839 -0.00654327806169 -0.00654327807824 Force two-norm initial, final = 5.2058e-05 4.06853e-06 Force max component initial, final = 5.05092e-05 9.60491e-07 Final line search alpha, max atom move = 1 9.60491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.136 | 39.136 | 39.136 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0745 | 1.0745 | 1.0745 | 0.0 | 2.46 Output | 0.019583 | 0.019583 | 0.019583 | 0.0 | 0.04 Modify | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.12 Other | | 3.328 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23913878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23913878 -0.0065467993 -0.0065467993 -0.0051796292 0.0015162289 0.00085292662 -0.017908043 -0.0065467993 0 23913900 -0.0065468162 -0.0065468162 -0.00022910084 0.0010632011 0.00082267799 -0.0025731816 -0.0065468162 0 23914000 -0.0065469489 -0.0065469489 -5.1934772e-06 -1.1621548e-06 -1.0611916e-05 -3.8063612e-06 -0.0065469489 0 23914100 -0.0065470807 -0.0065470807 -5.268952e-06 2.7786733e-07 -9.5871767e-06 -6.4975466e-06 -0.0065470807 0 23914200 -0.0065470962 -0.0065470962 -4.9549936e-06 -2.1283674e-06 -1.036557e-05 -2.3710433e-06 -0.0065470962 0 23914300 -0.006547227 -0.006547227 -4.8869144e-06 -1.0722856e-06 -9.9135433e-06 -3.6749142e-06 -0.006547227 0 23914400 -0.0065472416 -0.0065472416 -4.7353818e-06 -2.0531611e-06 -1.0038027e-05 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-0.00654787 -0.00654787 -9.7463467e-07 -5.0414638e-07 -2.4950997e-06 7.5342035e-08 -0.00654787 0 23923500 -0.0065478724 -0.0065478724 -9.6285263e-07 -4.9835935e-07 -2.4648063e-06 7.4607734e-08 -0.0065478724 0 23923600 -0.0065478748 -0.0065478748 -9.5129288e-07 -4.9267444e-07 -2.4350596e-06 7.3855371e-08 -0.0065478748 0 23923700 -0.0065478771 -0.0065478771 -9.3995002e-07 -4.8708941e-07 -2.4058479e-06 7.3087289e-08 -0.0065478771 0 23923800 -0.0065478794 -0.0065478794 -9.2881878e-07 -4.8160206e-07 -2.37716e-06 7.2305685e-08 -0.0065478794 0 23923878 -0.0065478812 -0.0065478812 -9.2028004e-07 -4.7738836e-07 -2.3551397e-06 7.1687956e-08 -0.0065478812 0 Loop time of 43.5683 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00654679927998 -0.00654788114759 -0.00654788117029 Force two-norm initial, final = 4.93319e-05 4.76396e-06 Force max component initial, final = 4.73904e-05 1.1348e-06 Final line search alpha, max atom move = 1 1.1348e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.175 | 39.175 | 39.175 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93648 | 0.93648 | 0.93648 | 0.0 | 2.15 Output | 0.0034161 | 0.0034161 | 0.0034161 | 0.0 | 0.01 Modify | 0.030864 | 0.030864 | 0.030864 | 0.0 | 0.07 Other | | 3.423 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23923878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23923878 -0.0065516563 -0.0065516563 -0.005453388 0.0011403256 0.0011241109 -0.0186246 -0.0065516563 0 23923900 -0.0065516748 -0.0065516748 -0.00023964977 0.0010165084 0.00094112823 -0.0026765859 -0.0065516748 0 23924000 -0.0065516941 -0.0065516941 -5.1794851e-06 1.9930444e-07 -1.0830717e-05 -4.907043e-06 -0.0065516941 0 23924100 -0.0065517123 -0.0065517123 -5.0443714e-06 -5.7866278e-07 -1.0965613e-05 -3.5888387e-06 -0.0065517123 0 23924200 -0.0065517299 -0.0065517299 -4.9154443e-06 -5.6133343e-07 -1.0771768e-05 -3.4132316e-06 -0.0065517299 0 23924300 -0.006551747 -0.006551747 -4.7910574e-06 -5.4387957e-07 -1.0582156e-05 -3.2471366e-06 -0.006551747 0 23924400 -0.0065517635 -0.0065517635 -4.6710168e-06 -5.2722523e-07 -1.0396276e-05 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-2.1092065e-07 -0.0065524488 0 23932500 -0.0065524522 -0.0065524522 -1.1292662e-06 -1.4066262e-07 -3.0392687e-06 -2.0786732e-07 -0.0065524522 0 23932600 -0.0065524555 -0.0065524555 -1.1154051e-06 -1.394474e-07 -3.0015273e-06 -2.0524058e-07 -0.0065524555 0 23932700 -0.0065524588 -0.0065524588 -1.1018155e-06 -1.3825179e-07 -2.964474e-06 -2.0272076e-07 -0.0065524588 0 23932800 -0.006552578 -0.006552578 -1.1111802e-06 2.4089298e-07 -2.8569643e-06 -7.1746943e-07 -0.006552578 0 23932900 -0.0065525813 -0.0065525813 -1.0925656e-06 -1.374582e-07 -2.9380853e-06 -2.0215345e-07 -0.0065525813 0 23933000 -0.0065525846 -0.0065525846 -1.0794801e-06 -1.3679871e-07 -2.9021194e-06 -1.9952234e-07 -0.0065525846 0 23933100 -0.0065525878 -0.0065525878 -1.0666458e-06 -1.3565064e-07 -2.8670612e-06 -1.9722568e-07 -0.0065525878 0 23933200 -0.0065527069 -0.0065527069 -1.0897025e-06 5.7541024e-07 -2.6142328e-06 -1.2302848e-06 -0.0065527069 0 23933300 -0.0065527101 -0.0065527101 -1.0587988e-06 -1.3474017e-07 -2.8447199e-06 -1.9693637e-07 -0.0065527101 0 23933400 -0.0065527133 -0.0065527133 -1.0464108e-06 -1.3452146e-07 -2.8104505e-06 -1.9426048e-07 -0.0065527133 0 23933500 -0.0065527164 -0.0065527164 -1.0342561e-06 -1.3341222e-07 -2.7772112e-06 -1.9214475e-07 -0.0065527164 0 23933600 -0.0065527195 -0.0065527195 -1.022328e-06 -1.3231849e-07 -2.7445605e-06 -1.9010504e-07 -0.0065527195 0 23933700 -0.0065528385 -0.0065528385 -3.3458727e-06 5.9260808e-06 3.6481172e-07 -1.632851e-05 -0.0065528385 0 23933800 -0.0065528416 -0.0065528416 -1.0160162e-06 -1.2402388e-07 -2.7284812e-06 -1.9554347e-07 -0.0065528416 0 23933878 -0.006552844 -0.006552844 -1.0069838e-06 -1.312227e-07 -2.7021156e-06 -1.8761317e-07 -0.006552844 0 Loop time of 43.3374 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655165628975 -0.00655284395096 -0.00655284398167 Force two-norm initial, final = 5.1349e-05 5.54112e-06 Force max component initial, final = 4.92606e-05 1.32426e-06 Final line search alpha, max atom move = 1 1.32426e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79385 | 0.79385 | 0.79385 | 0.0 | 1.83 Output | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.09 Modify | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.07 Other | | 3.311 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23933878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23933878 -0.0065567199 -0.0065567199 -0.0054949466 0.00055746341 0.0015173625 -0.018559666 -0.0065567199 0 23933900 -0.0065567386 -0.0065567386 -0.0002397147 0.00088236498 0.0010661217 -0.0026676308 -0.0065567386 0 23934000 -0.0065567598 -0.0065567598 -4.9335535e-06 1.5673648e-06 -1.04413e-05 -5.9267252e-06 -0.0065567598 0 23934100 -0.0065567799 -0.0065567799 -4.8062611e-06 1.0963458e-06 -1.0929485e-05 -4.5856444e-06 -0.0065567799 0 23934200 -0.0065567993 -0.0065567993 -4.6842929e-06 1.0872839e-06 -1.0743633e-05 -4.3965294e-06 -0.0065567993 0 23934300 -0.0065568182 -0.0065568182 -4.5666606e-06 1.0778712e-06 -1.0560853e-05 -4.2170003e-06 -0.0065568182 0 23934400 -0.0065568364 -0.0065568364 -4.4531795e-06 1.0680984e-06 -1.038156e-05 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23943400 -0.0065575379 -0.0065575379 -1.0066106e-06 2.9649677e-07 -2.8070979e-06 -5.0923059e-07 -0.0065575379 0 23943500 -0.0065575416 -0.0065575416 -9.9583524e-07 2.9247101e-07 -2.7753019e-06 -5.0467486e-07 -0.0065575416 0 23943600 -0.0065575453 -0.0065575453 -9.8525466e-07 2.8851865e-07 -2.7440594e-06 -5.0022318e-07 -0.0065575453 0 23943700 -0.0065575489 -0.0065575489 -9.7486404e-07 2.8463837e-07 -2.7133593e-06 -4.9587124e-07 -0.0065575489 0 23943800 -0.0065575526 -0.0065575526 -9.646588e-07 2.8082884e-07 -2.6831903e-06 -4.9161495e-07 -0.0065575526 0 23943878 -0.0065575554 -0.0065575554 -9.568245e-07 2.7790567e-07 -2.6600202e-06 -4.8835893e-07 -0.0065575554 0 Loop time of 45.0816 on 1 procs for 10000 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00655671986393 -0.00655755531519 -0.00655755535091 Force two-norm initial, final = 5.13425e-05 5.97637e-06 Force max component initial, final = 4.90621e-05 1.40092e-06 Final line search alpha, max atom move = 1 1.40092e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.649 | 40.649 | 40.649 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79989 | 0.79989 | 0.79989 | 0.0 | 1.77 Output | 0.024248 | 0.024248 | 0.024248 | 0.0 | 0.05 Modify | 0.052908 | 0.052908 | 0.052908 | 0.0 | 0.12 Other | | 3.556 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23943878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23943878 -0.0065617771 -0.0065617771 -0.0059140296 -0.00063403838 0.001648338 -0.018756388 -0.0065617771 0 23943900 -0.0065617959 -0.0065617959 -0.00025512674 0.00067217293 0.0012138389 -0.002651392 -0.0065617959 0 23944000 -0.0065618171 -0.0065618171 -4.310359e-06 2.5051673e-06 -9.0273659e-06 -6.4088786e-06 -0.0065618171 0 23944100 -0.0065618373 -0.0065618373 -4.2004542e-06 2.4951004e-06 -1.0012832e-05 -5.0836314e-06 -0.0065618373 0 23944200 -0.0065618569 -0.0065618569 -4.0945419e-06 2.4645933e-06 -9.846753e-06 -4.901466e-06 -0.0065618569 0 23944300 -0.0065618759 -0.0065618759 -3.9924651e-06 2.4328215e-06 -9.6821052e-06 -4.7281117e-06 -0.0065618759 0 23944400 -0.0065618944 -0.0065618944 -3.8940599e-06 2.4010859e-06 -9.5205952e-06 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-1.4327409e-06 1.0901603e-06 -4.1569935e-06 -1.2313894e-06 -0.0065624587 0 23949900 -0.0065624649 -0.0065624649 -1.4134611e-06 1.0745565e-06 -4.1009876e-06 -1.2139523e-06 -0.0065624649 0 23950000 -0.0065624711 -0.0065624711 -1.3946266e-06 1.0592245e-06 -4.0460294e-06 -1.197075e-06 -0.0065624711 0 23950100 -0.0065624772 -0.0065624772 -1.3762235e-06 1.0441603e-06 -3.9920974e-06 -1.1807333e-06 -0.0065624772 0 23950200 -0.0065624832 -0.0065624832 -1.3582385e-06 1.02936e-06 -3.9391711e-06 -1.1649043e-06 -0.0065624832 0 23950300 -0.0065624891 -0.0065624891 -1.3406588e-06 1.0148195e-06 -3.8872298e-06 -1.149566e-06 -0.0065624891 0 23950400 -0.0065624949 -0.0065624949 -1.3234721e-06 1.0005348e-06 -3.8362537e-06 -1.1346975e-06 -0.0065624949 0 23950500 -0.0065625007 -0.0065625007 -1.3066666e-06 9.8650195e-07 -3.7862232e-06 -1.1202787e-06 -0.0065625007 0 23950600 -0.0065625065 -0.0065625065 -1.2902309e-06 9.72717e-07 -3.737119e-06 -1.1062907e-06 -0.0065625065 0 23950700 -0.0065625121 -0.0065625121 -1.2741538e-06 9.5917597e-07 -3.6889222e-06 -1.0927152e-06 -0.0065625121 0 23950800 -0.0065625177 -0.0065625177 -1.2584249e-06 9.4587493e-07 -3.6416144e-06 -1.0795351e-06 -0.0065625177 0 23950900 -0.0065625232 -0.0065625232 -1.2430337e-06 9.3280997e-07 -3.5951775e-06 -1.0667337e-06 -0.0065625232 0 23951000 -0.0065625287 -0.0065625287 -1.2279706e-06 9.199772e-07 -3.5495938e-06 -1.0542953e-06 -0.0065625287 0 23951100 -0.0065625341 -0.0065625341 -1.213226e-06 9.0737274e-07 -3.5048458e-06 -1.0422049e-06 -0.0065625341 0 23951200 -0.0065625394 -0.0065625394 -1.1987906e-06 8.9499278e-07 -3.4609165e-06 -1.0304481e-06 -0.0065625394 0 23951300 -0.0065625447 -0.0065625447 -1.1846557e-06 8.8283352e-07 -3.4177892e-06 -1.0190114e-06 -0.0065625447 0 23951400 -0.0065625499 -0.0065625499 -1.1708126e-06 8.7089117e-07 -3.3754475e-06 -1.0078815e-06 -0.0065625499 0 23951500 -0.0065625551 -0.0065625551 -1.1572531e-06 8.5916203e-07 -3.3338754e-06 -9.9704602e-07 -0.0065625551 0 23951600 -0.0065625602 -0.0065625602 -1.1439693e-06 8.4764235e-07 -3.2930571e-06 -9.8649315e-07 -0.0065625602 0 23951700 -0.0065625653 -0.0065625653 -1.1309534e-06 8.3632853e-07 -3.2529774e-06 -9.7621148e-07 -0.0065625653 0 23951800 -0.0065625703 -0.0065625703 -1.1181981e-06 8.2521692e-07 -3.213621e-06 -9.6619019e-07 -0.0065625703 0 23951900 -0.0065625753 -0.0065625753 -1.1056961e-06 8.1430396e-07 -3.1749732e-06 -9.5641895e-07 -0.0065625753 0 23952000 -0.0065625802 -0.0065625802 -1.0934405e-06 8.0358611e-07 -3.1370196e-06 -9.4688788e-07 -0.0065625802 0 23952100 -0.0065625851 -0.0065625851 -1.0814245e-06 7.9305987e-07 -3.0997459e-06 -9.3758756e-07 -0.0065625851 0 23952200 -0.0065625899 -0.0065625899 -1.0696419e-06 7.8272179e-07 -3.0631384e-06 -9.2850899e-07 -0.0065625899 0 23952300 -0.0065625946 -0.0065625946 -1.0580861e-06 7.7256847e-07 -3.0271833e-06 -9.1964358e-07 -0.0065625946 0 23952400 -0.0065625994 -0.0065625994 -1.0467513e-06 7.6259655e-07 -2.9918673e-06 -9.1098311e-07 -0.0065625994 0 23952500 -0.006562604 -0.006562604 -1.0356315e-06 7.5280272e-07 -2.9571774e-06 -9.0251974e-07 -0.006562604 0 23952600 -0.0065626087 -0.0065626087 -1.0247211e-06 7.431837e-07 -2.9231009e-06 -8.94246e-07 -0.0065626087 0 23952700 -0.0065626133 -0.0065626133 -1.0140145e-06 7.3373627e-07 -2.8896252e-06 -8.8615472e-07 -0.0065626133 0 23952800 -0.0065626178 -0.0065626178 -1.0035066e-06 7.2445726e-07 -2.856738e-06 -8.7823908e-07 -0.0065626178 0 23952900 -0.0065626223 -0.0065626223 -9.9319211e-07 7.1534353e-07 -2.8244273e-06 -8.7049253e-07 -0.0065626223 0 23953000 -0.0065626268 -0.0065626268 -9.8306612e-07 7.06392e-07 -2.7926815e-06 -8.6290885e-07 -0.0065626268 0 23953100 -0.0065626312 -0.0065626312 -9.731238e-07 6.9759963e-07 -2.761489e-06 -8.5548205e-07 -0.0065626312 0 23953200 -0.0065626356 -0.0065626356 -9.633605e-07 6.8896343e-07 -2.7308385e-06 -8.4820645e-07 -0.0065626356 0 23953300 -0.0065626399 -0.0065626399 -9.5377171e-07 6.8048047e-07 -2.700719e-06 -8.4107659e-07 -0.0065626399 0 23953400 -0.0065626443 -0.0065626443 -9.4435305e-07 6.7214783e-07 -2.6711197e-06 -8.3408725e-07 -0.0065626443 0 23953500 -0.0065626485 -0.0065626485 -9.3510028e-07 6.6396268e-07 -2.6420301e-06 -8.2723345e-07 -0.0065626485 0 23953600 -0.0065626528 -0.0065626528 -9.2600931e-07 6.5592221e-07 -2.6134397e-06 -8.2051043e-07 -0.0065626528 0 23953700 -0.006562657 -0.006562657 -9.1707614e-07 6.4802367e-07 -2.5853385e-06 -8.1391361e-07 -0.006562657 0 23953800 -0.0065626611 -0.0065626611 -9.0829694e-07 6.4026433e-07 -2.5577165e-06 -8.0743866e-07 -0.0065626611 0 23953878 -0.0065626643 -0.0065626643 -9.0155365e-07 6.3430696e-07 -2.5364978e-06 -8.024701e-07 -0.0065626643 0 Loop time of 45.7402 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656177705784 -0.00656266430461 -0.00656266434579 Force two-norm initial, final = 5.18525e-05 6.41706e-06 Force max component initial, final = 4.95574e-05 1.48097e-06 Final line search alpha, max atom move = 1 1.48097e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.999 | 40.999 | 40.999 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0852 | 1.0852 | 1.0852 | 0.0 | 2.37 Output | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.10 Modify | 0.051624 | 0.051624 | 0.051624 | 0.0 | 0.11 Other | | 3.56 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23953878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23953878 -0.0065664985 -0.0065664985 -0.0052838584 -0.0016567323 0.0023773202 -0.016572163 -0.0065664985 0 23953900 -0.0065665141 -0.0065665141 -0.00022597826 0.00031490925 0.0013452323 -0.0023380764 -0.0065665141 0 23954000 -0.0065665331 -0.0065665331 -3.3719702e-06 2.4014123e-06 -6.4618635e-06 -6.0554593e-06 -0.0065665331 0 23954100 -0.0065665512 -0.0065665512 -3.2880821e-06 3.1339811e-06 -8.0989752e-06 -4.8992523e-06 -0.0065665512 0 23954200 -0.0065665688 -0.0065665688 -3.2064748e-06 3.0931216e-06 -7.9666699e-06 -4.745876e-06 -0.0065665688 0 23954300 -0.0065665859 -0.0065665859 -3.1279019e-06 3.0493809e-06 -7.8334513e-06 -4.5996354e-06 -0.0065665859 0 23954400 -0.0065666026 -0.0065666026 -3.0522326e-06 3.0059844e-06 -7.7028547e-06 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-0.0065673258 -8.1948754e-07 8.4732178e-07 -2.2309921e-06 -1.0747923e-06 -0.0065673258 0 23963500 -0.0065673302 -0.0065673302 -8.1238982e-07 8.3749375e-07 -2.2078447e-06 -1.0668185e-06 -0.0065673302 0 23963600 -0.0065673347 -0.0065673347 -8.0540972e-07 8.2783845e-07 -2.1850909e-06 -1.0589767e-06 -0.0065673347 0 23963700 -0.0065673391 -0.0065673391 -7.9854431e-07 8.1835253e-07 -2.1627224e-06 -1.051263e-06 -0.0065673391 0 23963800 -0.0065673434 -0.0065673434 -7.917908e-07 8.0903266e-07 -2.1407316e-06 -1.0436735e-06 -0.0065673434 0 23963878 -0.0065673468 -0.0065673468 -7.8659899e-07 8.0187633e-07 -2.1238359e-06 -1.0378374e-06 -0.0065673468 0 Loop time of 46.1359 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656649854489 -0.00656734677833 -0.00656734682156 Force two-norm initial, final = 4.65051e-05 6.57454e-06 Force max component initial, final = 4.37643e-05 1.48267e-06 Final line search alpha, max atom move = 1 1.48267e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.418 | 41.418 | 41.418 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1972 | 1.1972 | 1.1972 | 0.0 | 2.59 Output | 0.0034335 | 0.0034335 | 0.0034335 | 0.0 | 0.01 Modify | 0.052515 | 0.052515 | 0.052515 | 0.0 | 0.11 Other | | 3.465 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23963878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23963878 -0.0065702526 -0.0065702526 -0.0039169298 -0.0024287075 0.0037154044 -0.013037486 -0.0065702526 0 23963900 -0.0065702638 -0.0065702638 -0.0001664032 -0.00012556073 0.0015015996 -0.0018752484 -0.0065702638 0 23964000 -0.0065702783 -0.0065702783 -2.2643477e-06 9.9002041e-07 -2.87569e-06 -4.9073736e-06 -0.0065702783 0 23964100 -0.0065702921 -0.0065702921 -2.2122508e-06 2.6860091e-06 -5.3203542e-06 -4.0024072e-06 -0.0065702921 0 23964200 -0.0065703056 -0.0065703056 -2.1604975e-06 2.6509515e-06 -5.2360496e-06 -3.8963945e-06 -0.0065703056 0 23964300 -0.0065703188 -0.0065703188 -2.1107162e-06 2.6106994e-06 -5.1477279e-06 -3.7951202e-06 -0.0065703188 0 23964400 -0.0065703317 -0.0065703317 -2.0628217e-06 2.5709215e-06 -5.0612534e-06 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-0.0065709447 -6.544877e-07 7.2297699e-07 -1.5316875e-06 -1.1547525e-06 -0.0065709447 0 23973500 -0.0065709488 -0.0065709488 -6.4974389e-07 7.1492868e-07 -1.5169583e-06 -1.1472021e-06 -0.0065709488 0 23973600 -0.006570953 -0.006570953 -6.4507091e-07 7.0702272e-07 -1.5024761e-06 -1.1397594e-06 -0.006570953 0 23973700 -0.0065709571 -0.0065709571 -6.4046703e-07 6.9925626e-07 -1.4882357e-06 -1.1324216e-06 -0.0065709571 0 23973800 -0.0065709612 -0.0065709612 -6.3593061e-07 6.9162646e-07 -1.4742323e-06 -1.125186e-06 -0.0065709612 0 23973878 -0.0065709644 -0.0065709644 -6.3243799e-07 6.8576831e-07 -1.4634708e-06 -1.1196114e-06 -0.0065709644 0 Loop time of 46.1893 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065702526209 -0.00657096434902 -0.00657096438965 Force two-norm initial, final = 3.82862e-05 6.37363e-06 Force max component initial, final = 3.44147e-05 1.38679e-06 Final line search alpha, max atom move = 1 1.38679e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.528 | 41.528 | 41.528 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87497 | 0.87497 | 0.87497 | 0.0 | 1.89 Output | 0.0033484 | 0.0033484 | 0.0033484 | 0.0 | 0.01 Modify | 0.092711 | 0.092711 | 0.092711 | 0.0 | 0.20 Other | | 3.69 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23973878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23973878 -0.006573116 -0.006573116 -0.0028896921 -0.003989717 0.0041163957 -0.0087957549 -0.006573116 0 23973900 -0.0065731229 -0.0065731229 -0.00012179866 -0.00066431934 0.0015272543 -0.001228331 -0.0065731229 0 23974000 -0.0065731324 -0.0065731324 -1.3049281e-06 -1.3096342e-06 6.7326728e-07 -3.2784175e-06 -0.0065731324 0 23974100 -0.0065731414 -0.0065731414 -1.2806574e-06 1.3909033e-06 -2.5152621e-06 -2.7176134e-06 -0.0065731414 0 23974200 -0.0065731502 -0.0065731502 -1.255233e-06 1.3762438e-06 -2.4809179e-06 -2.661025e-06 -0.0065731502 0 23974300 -0.0065731589 -0.0065731589 -1.2307814e-06 1.3537937e-06 -2.4393159e-06 -2.6068221e-06 -0.0065731589 0 23974400 -0.0065731673 -0.0065731673 -1.2072625e-06 1.3316596e-06 -2.398648e-06 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-7.3170206e-07 7.441486e-07 -1.4045995e-06 -1.5346553e-06 -0.0065734001 0 23978100 -0.0065734053 -0.0065734053 -7.2443626e-07 7.3283478e-07 -1.3864984e-06 -1.5196451e-06 -0.0065734053 0 23978200 -0.0065734103 -0.0065734103 -7.1734779e-07 7.2174065e-07 -1.3687656e-06 -1.5050184e-06 -0.0065734103 0 23978300 -0.0065734154 -0.0065734154 -7.1042996e-07 7.1086221e-07 -1.3513923e-06 -1.4907598e-06 -0.0065734154 0 23978400 -0.0065734204 -0.0065734204 -7.0367639e-07 7.0019553e-07 -1.3343699e-06 -1.4768548e-06 -0.0065734204 0 23978500 -0.0065734253 -0.0065734253 -6.9708098e-07 6.8973666e-07 -1.3176903e-06 -1.4632893e-06 -0.0065734253 0 23978600 -0.0065734302 -0.0065734302 -6.9063791e-07 6.7948174e-07 -1.3013453e-06 -1.4500501e-06 -0.0065734302 0 23978700 -0.006573435 -0.006573435 -6.843416e-07 6.6942693e-07 -1.2853271e-06 -1.4371247e-06 -0.006573435 0 23978800 -0.0065734399 -0.0065734399 -6.7818676e-07 6.5956845e-07 -1.269628e-06 -1.4245008e-06 -0.0065734399 0 23978900 -0.0065734446 -0.0065734446 -6.721683e-07 6.4990255e-07 -1.2542405e-06 -1.412167e-06 -0.0065734446 0 23979000 -0.0065734494 -0.0065734494 -6.6628135e-07 6.4042553e-07 -1.2391573e-06 -1.4001123e-06 -0.0065734494 0 23979100 -0.0065734541 -0.0065734541 -6.6052126e-07 6.3113375e-07 -1.2243714e-06 -1.3883262e-06 -0.0065734541 0 23979200 -0.0065734587 -0.0065734587 -6.548836e-07 6.2202361e-07 -1.2098757e-06 -1.3767987e-06 -0.0065734587 0 23979300 -0.0065734633 -0.0065734633 -6.4936412e-07 6.1309156e-07 -1.1956636e-06 -1.3655203e-06 -0.0065734633 0 23979400 -0.0065734679 -0.0065734679 -6.4395874e-07 6.0433411e-07 -1.1817285e-06 -1.3544818e-06 -0.0065734679 0 23979500 -0.0065734724 -0.0065734724 -6.3866357e-07 5.9574779e-07 -1.168064e-06 -1.3436745e-06 -0.0065734724 0 23979600 -0.006573477 -0.006573477 -6.3347489e-07 5.8732924e-07 -1.1546637e-06 -1.3330902e-06 -0.006573477 0 23979700 -0.0065734814 -0.0065734814 -6.2838913e-07 5.790751e-07 -1.1415216e-06 -1.3227209e-06 -0.0065734814 0 23979800 -0.0065734859 -0.0065734859 -6.2340286e-07 5.7098208e-07 -1.1286318e-06 -1.3125589e-06 -0.0065734859 0 23979900 -0.0065734903 -0.0065734903 -6.1851282e-07 5.6304694e-07 -1.1159883e-06 -1.3025971e-06 -0.0065734903 0 23980000 -0.0065734946 -0.0065734946 -6.1371587e-07 5.552665e-07 -1.1035857e-06 -1.2928284e-06 -0.0065734946 0 23980100 -0.006573499 -0.006573499 -6.09009e-07 5.4763762e-07 -1.0914183e-06 -1.2832463e-06 -0.006573499 0 23980200 -0.0065735033 -0.0065735033 -6.0438933e-07 5.4015723e-07 -1.0794808e-06 -1.2738444e-06 -0.0065735033 0 23980300 -0.0065735076 -0.0065735076 -5.9985411e-07 5.3282228e-07 -1.067768e-06 -1.2646166e-06 -0.0065735076 0 23980400 -0.0065735118 -0.0065735118 -5.9540066e-07 5.2562985e-07 -1.0562746e-06 -1.2555572e-06 -0.0065735118 0 23980500 -0.006573516 -0.006573516 -5.9102647e-07 5.1857696e-07 -1.0449958e-06 -1.2466606e-06 -0.006573516 0 23980600 -0.0065735202 -0.0065735202 -5.8672907e-07 5.1166077e-07 -1.0339266e-06 -1.2379214e-06 -0.0065735202 0 23980700 -0.0065735244 -0.0065735244 -5.8250615e-07 5.0487844e-07 -1.0230623e-06 -1.2293346e-06 -0.0065735244 0 23980800 -0.0065735285 -0.0065735285 -5.7835543e-07 4.9822724e-07 -1.0123982e-06 -1.2208953e-06 -0.0065735285 0 23980900 -0.0065735326 -0.0065735326 -5.7427479e-07 4.917044e-07 -1.0019299e-06 -1.2125988e-06 -0.0065735326 0 23981000 -0.0065735367 -0.0065735367 -5.7026212e-07 4.8530729e-07 -9.9165294e-07 -1.2044407e-06 -0.0065735367 0 23981100 -0.0065735408 -0.0065735408 -5.6631545e-07 4.7903329e-07 -9.81563e-07 -1.1964166e-06 -0.0065735408 0 23981200 -0.0065735448 -0.0065735448 -5.6243286e-07 4.7287982e-07 -9.7165589e-07 -1.1885225e-06 -0.0065735448 0 23981300 -0.0065735488 -0.0065735488 -5.5861251e-07 4.6684439e-07 -9.6192752e-07 -1.1807544e-06 -0.0065735488 0 23981400 -0.0065735527 -0.0065735527 -5.5485263e-07 4.6092449e-07 -9.5237388e-07 -1.1731085e-06 -0.0065735527 0 23981500 -0.0065735567 -0.0065735567 -5.5115152e-07 4.5511773e-07 -9.4299108e-07 -1.1655812e-06 -0.0065735567 0 23981600 -0.0065735606 -0.0065735606 -5.4750755e-07 4.4942171e-07 -9.3377534e-07 -1.158169e-06 -0.0065735606 0 23981700 -0.0065735645 -0.0065735645 -5.4391914e-07 4.4383413e-07 -9.2472292e-07 -1.1508686e-06 -0.0065735645 0 23981800 -0.0065735684 -0.0065735684 -5.4038477e-07 4.3835269e-07 -9.1583021e-07 -1.1436768e-06 -0.0065735684 0 23981900 -0.0065735722 -0.0065735722 -5.36903e-07 4.3297515e-07 -9.0709368e-07 -1.1365905e-06 -0.0065735722 0 23982000 -0.0065735761 -0.0065735761 -5.3347239e-07 4.2769935e-07 -8.9850988e-07 -1.1296066e-06 -0.0065735761 0 23982100 -0.0065735799 -0.0065735799 -5.3009162e-07 4.225231e-07 -8.9007544e-07 -1.1227225e-06 -0.0065735799 0 23982200 -0.0065735836 -0.0065735836 -5.2675938e-07 4.1744432e-07 -8.8178709e-07 -1.1159354e-06 -0.0065735836 0 23982300 -0.0065735874 -0.0065735874 -5.234744e-07 4.1246095e-07 -8.7364162e-07 -1.1092425e-06 -0.0065735874 0 23982400 -0.0065735911 -0.0065735911 -5.2023549e-07 4.0757096e-07 -8.656359e-07 -1.1026415e-06 -0.0065735911 0 23982500 -0.0065735948 -0.0065735948 -5.1704146e-07 4.027724e-07 -8.5776688e-07 -1.0961299e-06 -0.0065735948 0 23982600 -0.0065735985 -0.0065735985 -5.1389119e-07 3.9806329e-07 -8.5003158e-07 -1.0897053e-06 -0.0065735985 0 23982700 -0.0065736022 -0.0065736022 -5.1078361e-07 3.9344176e-07 -8.4242711e-07 -1.0833655e-06 -0.0065736022 0 23982800 -0.0065736058 -0.0065736058 -5.0771765e-07 3.8890596e-07 -8.3495061e-07 -1.0771083e-06 -0.0065736058 0 23982900 -0.0065736095 -0.0065736095 -5.046923e-07 3.8445407e-07 -8.2759931e-07 -1.0709317e-06 -0.0065736095 0 23983000 -0.0065736131 -0.0065736131 -5.017066e-07 3.800843e-07 -8.2037054e-07 -1.0648336e-06 -0.0065736131 0 23983100 -0.0065736167 -0.0065736167 -4.9875958e-07 3.7579492e-07 -8.1326162e-07 -1.058812e-06 -0.0065736167 0 23983200 -0.0065736202 -0.0065736202 -4.9585036e-07 3.7158421e-07 -8.0627e-07 -1.0528653e-06 -0.0065736202 0 23983300 -0.0065736238 -0.0065736238 -4.9297803e-07 3.6745051e-07 -7.9939317e-07 -1.0469914e-06 -0.0065736238 0 23983400 -0.0065736273 -0.0065736273 -4.9014175e-07 3.6339219e-07 -7.9262865e-07 -1.0411888e-06 -0.0065736273 0 23983500 -0.0065736308 -0.0065736308 -4.873407e-07 3.5940766e-07 -7.8597407e-07 -1.0354557e-06 -0.0065736308 0 23983600 -0.0065736343 -0.0065736343 -4.8457408e-07 3.5549533e-07 -7.7942709e-07 -1.0297905e-06 -0.0065736343 0 23983700 -0.0065736378 -0.0065736378 -4.8184112e-07 3.516537e-07 -7.7298541e-07 -1.0241917e-06 -0.0065736378 0 23983800 -0.0065736412 -0.0065736412 -4.7914108e-07 3.4788125e-07 -7.6664681e-07 -1.0186577e-06 -0.0065736412 0 23983878 -0.0065736439 -0.0065736439 -4.7705744e-07 3.4498582e-07 -7.6177286e-07 -1.0143853e-06 -0.0065736439 0 Loop time of 45.9891 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065731159931 -0.00657364387546 -0.00657364390975 Force two-norm initial, final = 2.93389e-05 5.85507e-06 Force max component initial, final = 2.32105e-05 1.20243e-06 Final line search alpha, max atom move = 1 1.20243e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.011 | 42.011 | 42.011 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9881 | 0.9881 | 0.9881 | 0.0 | 2.15 Output | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.05 Modify | 0.068791 | 0.068791 | 0.068791 | 0.0 | 0.15 Other | | 2.897 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23983878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23983878 -0.0065746114 -0.0065746114 -0.0012894719 -0.004941953 0.0049581766 -0.0038846394 -0.0065746114 0 23983900 -0.0065746158 -0.0065746158 -5.44511e-05 -0.0011644842 0.0015414031 -0.00054027216 -0.0065746158 0 23984000 -0.0065746209 -0.0065746209 -6.3677151e-07 -3.5787881e-06 3.3692064e-06 -1.7007328e-06 -0.0065746209 0 23984100 -0.0065746257 -0.0065746257 -6.3152545e-07 6.1603104e-08 -4.9370448e-07 -1.462475e-06 -0.0065746257 0 23984200 -0.0065746304 -0.0065746304 -6.2420056e-07 6.9804911e-08 -4.9735104e-07 -1.4450555e-06 -0.0065746304 0 23984300 -0.006574635 -0.006574635 -6.1710954e-07 6.7613803e-08 -4.9068919e-07 -1.4282532e-06 -0.006574635 0 23984400 -0.0065746396 -0.0065746396 -6.1024769e-07 6.5423309e-08 -4.8416424e-07 -1.4120022e-06 -0.0065746396 0 23984500 -0.0065746442 -0.0065746442 -6.0360435e-07 6.3263389e-08 -4.7779988e-07 -1.3962766e-06 -0.0065746442 0 23984600 -0.0065746487 -0.0065746487 -5.9716937e-07 6.1134847e-08 -4.7159103e-07 -1.3810519e-06 -0.0065746487 0 23984700 -0.0065746532 -0.0065746532 -5.9093313e-07 5.9038283e-08 -4.6553274e-07 -1.3663049e-06 -0.0065746532 0 23984800 -0.0065746576 -0.0065746576 -5.8488655e-07 5.6974222e-08 -4.5962025e-07 -1.3520136e-06 -0.0065746576 0 23984900 -0.0065746619 -0.0065746619 -5.7902096e-07 5.4943094e-08 -4.5384898e-07 -1.338157e-06 -0.0065746619 0 23985000 -0.0065746663 -0.0065746663 -5.7332818e-07 5.2945244e-08 -4.4821456e-07 -1.3247152e-06 -0.0065746663 0 23985100 -0.0065746706 -0.0065746706 -5.6780044e-07 5.0980945e-08 -4.427127e-07 -1.3116696e-06 -0.0065746706 0 23985200 -0.0065746748 -0.0065746748 -5.6243035e-07 4.9050399e-08 -4.3733935e-07 -1.2990021e-06 -0.0065746748 0 23985300 -0.006574679 -0.006574679 -5.5721093e-07 4.715375e-08 -4.3209055e-07 -1.286696e-06 -0.006574679 0 23985400 -0.0065746832 -0.0065746832 -5.5213554e-07 4.5291056e-08 -4.2696256e-07 -1.2747351e-06 -0.0065746832 0 23985500 -0.0065746873 -0.0065746873 -5.4719787e-07 4.3462364e-08 -4.2195169e-07 -1.2631043e-06 -0.0065746873 0 23985600 -0.0065746914 -0.0065746914 -5.4239194e-07 4.1667631e-08 -4.1705443e-07 -1.251789e-06 -0.0065746914 0 23985700 -0.0065746955 -0.0065746955 -5.3771208e-07 3.9906786e-08 -4.1226741e-07 -1.2407756e-06 -0.0065746955 0 23985800 -0.0065746995 -0.0065746995 -5.3315287e-07 3.8179724e-08 -4.0758734e-07 -1.230051e-06 -0.0065746995 0 23985900 -0.0065747035 -0.0065747035 -5.2870921e-07 3.6486277e-08 -4.0301109e-07 -1.2196028e-06 -0.0065747035 0 23986000 -0.0065747074 -0.0065747074 -5.2437621e-07 3.4826264e-08 -3.9853559e-07 -1.2094193e-06 -0.0065747074 0 23986100 -0.0065747114 -0.0065747114 -5.2014926e-07 3.3199454e-08 -3.9415793e-07 -1.1994893e-06 -0.0065747114 0 23986200 -0.0065747153 -0.0065747153 -5.1602397e-07 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1.8690988e-08 -3.5518448e-07 -1.1120392e-06 -0.0065747491 0 23987200 -0.0065747527 -0.0065747527 -4.7953624e-07 1.7408069e-08 -3.517158e-07 -1.104301e-06 -0.0065747527 0 23987300 -0.0065747563 -0.0065747563 -4.7629365e-07 1.6154054e-08 -3.4831664e-07 -1.0967184e-06 -0.0065747563 0 23987400 -0.0065747599 -0.0065747599 -4.7311404e-07 1.4928493e-08 -3.4498514e-07 -1.0892855e-06 -0.0065747599 0 23987500 -0.0065747634 -0.0065747634 -4.6999509e-07 1.3730948e-08 -3.4171946e-07 -1.0819967e-06 -0.0065747634 0 23987600 -0.006574767 -0.006574767 -4.669346e-07 1.256097e-08 -3.3851786e-07 -1.0748469e-06 -0.006574767 0 23987700 -0.0065747705 -0.0065747705 -4.6393047e-07 1.1418107e-08 -3.3537861e-07 -1.0678309e-06 -0.0065747705 0 23987800 -0.0065747739 -0.0065747739 -4.6098069e-07 1.0301901e-08 -3.3230007e-07 -1.0609439e-06 -0.0065747739 0 23987900 -0.0065747774 -0.0065747774 -4.5808337e-07 9.2119108e-09 -3.2928066e-07 -1.0541814e-06 -0.0065747774 0 23988000 -0.0065747808 -0.0065747808 -4.5523667e-07 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-7.9984615e-07 -0.0065749395 0 23993400 -0.0065749421 -0.0065749421 -3.4711547e-07 -2.230978e-08 -2.226349e-07 -7.9640174e-07 -0.0065749421 0 23993500 -0.0065749448 -0.0065749448 -3.4564021e-07 -2.2542462e-08 -2.2139117e-07 -7.92987e-07 -0.0065749448 0 23993600 -0.0065749474 -0.0065749474 -3.4417744e-07 -2.2767765e-08 -2.2016315e-07 -7.8960141e-07 -0.0065749474 0 23993700 -0.00657495 -0.00657495 -3.4272696e-07 -2.2985864e-08 -2.1895053e-07 -7.8624448e-07 -0.00657495 0 23993800 -0.0065749526 -0.0065749526 -3.4128856e-07 -2.3196931e-08 -2.17753e-07 -7.8291575e-07 -0.0065749526 0 23993878 -0.0065749546 -0.0065749546 -3.4017487e-07 -2.3356799e-08 -2.1682921e-07 -7.8033861e-07 -0.0065749546 0 Loop time of 46.2108 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657461140579 -0.00657495454008 -0.00657495456583 Force two-norm initial, final = 2.22428e-05 5.07442e-06 Force max component initial, final = 1.30808e-05 9.76559e-07 Final line search alpha, max atom move = 1 9.76559e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.676 | 41.676 | 41.676 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96482 | 0.96482 | 0.96482 | 0.0 | 2.09 Output | 0.064587 | 0.064587 | 0.064587 | 0.0 | 0.14 Modify | 0.089379 | 0.089379 | 0.089379 | 0.0 | 0.19 Other | | 3.416 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23993878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23993878 -0.006574753 -0.006574753 0.00027004734 -0.0055255843 0.0055378642 0.00079786215 -0.006574753 0 23993900 -0.006574757 -0.006574757 1.0350893e-05 -0.0015556826 0.0014799997 0.00010673558 -0.006574757 0 23994000 -0.0065747598 -0.0065747598 -3.2470765e-07 -4.5473044e-06 4.2993615e-06 -7.2618002e-07 -0.0065747598 0 23994100 -0.0065747622 -0.0065747622 -3.2544071e-07 -2.7195987e-07 3.5555056e-08 -7.3991733e-07 -0.0065747622 0 23994200 -0.0065747647 -0.0065747647 -3.2416285e-07 -2.5980629e-07 2.4146962e-08 -7.3682923e-07 -0.0065747647 0 23994300 -0.0065747671 -0.0065747671 -3.2288983e-07 -2.596032e-07 2.4787607e-08 -7.3385391e-07 -0.0065747671 0 23994400 -0.0065747695 -0.0065747695 -3.2162713e-07 -2.5941186e-07 2.5435244e-08 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-2.4317321e-07 3.6509826e-08 -6.3831692e-07 -0.0065748511 0 23998100 -0.0065748533 -0.0065748533 -2.8067581e-07 -2.4257172e-07 3.659619e-08 -6.3605191e-07 -0.0065748533 0 23998200 -0.0065748554 -0.0065748554 -2.7969731e-07 -2.4196636e-07 3.6675243e-08 -6.338008e-07 -0.0065748554 0 23998300 -0.0065748575 -0.0065748575 -2.7872453e-07 -2.4135739e-07 3.6747228e-08 -6.3156342e-07 -0.0065748575 0 23998400 -0.0065748596 -0.0065748596 -2.7775741e-07 -2.4074502e-07 3.6812395e-08 -6.2933962e-07 -0.0065748596 0 23998500 -0.0065748617 -0.0065748617 -2.7679592e-07 -2.4012949e-07 3.6870991e-08 -6.2712925e-07 -0.0065748617 0 23998600 -0.0065748638 -0.0065748638 -2.7583997e-07 -2.3951098e-07 3.6923248e-08 -6.2493218e-07 -0.0065748638 0 23998700 -0.0065748658 -0.0065748658 -2.7488952e-07 -2.3888972e-07 3.6969395e-08 -6.2274824e-07 -0.0065748658 0 23998800 -0.0065748679 -0.0065748679 -2.7394452e-07 -2.3826592e-07 3.7009648e-08 -6.205773e-07 -0.0065748679 0 23998900 -0.00657487 -0.00657487 -2.7300492e-07 -2.3763975e-07 3.7044217e-08 -6.1841924e-07 -0.00657487 0 23999000 -0.006574872 -0.006574872 -2.7207066e-07 -2.3701139e-07 3.7073317e-08 -6.162739e-07 -0.006574872 0 23999100 -0.0065748741 -0.0065748741 -2.7114168e-07 -2.3638104e-07 3.7097151e-08 -6.1414115e-07 -0.0065748741 0 23999200 -0.0065748761 -0.0065748761 -2.7021796e-07 -2.3574887e-07 3.7115896e-08 -6.1202091e-07 -0.0065748761 0 23999300 -0.0065748781 -0.0065748781 -2.6929943e-07 -2.3511503e-07 3.7129739e-08 -6.0991301e-07 -0.0065748781 0 23999400 -0.0065748802 -0.0065748802 -2.6838605e-07 -2.344797e-07 3.7138875e-08 -6.0781733e-07 -0.0065748802 0 23999500 -0.0065748822 -0.0065748822 -2.6747778e-07 -2.3384303e-07 3.7143463e-08 -6.0573377e-07 -0.0065748822 0 23999600 -0.0065748842 -0.0065748842 -2.6657455e-07 -2.3320515e-07 3.714369e-08 -6.0366218e-07 -0.0065748842 0 23999700 -0.0065748862 -0.0065748862 -2.6567633e-07 -2.3256622e-07 3.7139701e-08 -6.0160246e-07 -0.0065748862 0 23999800 -0.0065748882 -0.0065748882 -2.6478309e-07 -2.319264e-07 3.7131661e-08 -5.9955453e-07 -0.0065748882 0 23999900 -0.0065748902 -0.0065748902 -2.6389476e-07 -2.3128578e-07 3.7119726e-08 -5.9751823e-07 -0.0065748902 0 24000000 -0.0065748922 -0.0065748922 -2.6301133e-07 -2.3064453e-07 3.7104031e-08 -5.9549347e-07 -0.0065748922 0 24000100 -0.0065748942 -0.0065748942 -2.6213272e-07 -2.3000275e-07 3.7084747e-08 -5.9348014e-07 -0.0065748942 0 24000200 -0.0065748961 -0.0065748961 -2.6125891e-07 -2.2936058e-07 3.7061984e-08 -5.9147815e-07 -0.0065748961 0 24000300 -0.0065748981 -0.0065748981 -2.6038986e-07 -2.2871811e-07 3.7035909e-08 -5.8948737e-07 -0.0065748981 0 24000400 -0.0065749001 -0.0065749001 -2.5952553e-07 -2.2807547e-07 3.7006602e-08 -5.8750771e-07 -0.0065749001 0 24000500 -0.006574902 -0.006574902 -2.5866586e-07 -2.2743275e-07 3.6974234e-08 -5.8553906e-07 -0.006574902 0 24000600 -0.006574904 -0.006574904 -2.5781084e-07 -2.2679008e-07 3.6938909e-08 -5.8358135e-07 -0.006574904 0 24000700 -0.0065749059 -0.0065749059 -2.5696042e-07 -2.2614755e-07 3.6900737e-08 -5.8163445e-07 -0.0065749059 0 24000800 -0.0065749078 -0.0065749078 -2.5611456e-07 -2.2550524e-07 3.6859841e-08 -5.7969829e-07 -0.0065749078 0 24000900 -0.0065749098 -0.0065749098 -2.5527323e-07 -2.2486326e-07 3.6816329e-08 -5.7777276e-07 -0.0065749098 0 24001000 -0.0065749117 -0.0065749117 -2.5443638e-07 -2.2422169e-07 3.677032e-08 -5.7585775e-07 -0.0065749117 0 24001100 -0.0065749136 -0.0065749136 -2.5360398e-07 -2.2358063e-07 3.6721894e-08 -5.7395321e-07 -0.0065749136 0 24001200 -0.0065749155 -0.0065749155 -2.52776e-07 -2.2294013e-07 3.6671164e-08 -5.7205902e-07 -0.0065749155 0 24001300 -0.0065749174 -0.0065749174 -2.519524e-07 -2.2230031e-07 3.6618217e-08 -5.7017511e-07 -0.0065749174 0 24001400 -0.0065749193 -0.0065749193 -2.5113314e-07 -2.2166121e-07 3.6563165e-08 -5.6830137e-07 -0.0065749193 0 24001500 -0.0065749212 -0.0065749212 -2.503182e-07 -2.2102292e-07 3.6506078e-08 -5.6643774e-07 -0.0065749212 0 24001600 -0.0065749231 -0.0065749231 -2.4950753e-07 -2.2038553e-07 3.6447057e-08 -5.6458411e-07 -0.0065749231 0 24001700 -0.006574925 -0.006574925 -2.4870109e-07 -2.1974903e-07 3.638617e-08 -5.6274041e-07 -0.006574925 0 24001800 -0.0065749269 -0.0065749269 -2.4789888e-07 -2.1911358e-07 3.6323507e-08 -5.6090656e-07 -0.0065749269 0 24001900 -0.0065749287 -0.0065749287 -2.4710084e-07 -2.184792e-07 3.625916e-08 -5.5908247e-07 -0.0065749287 0 24002000 -0.0065749306 -0.0065749306 -2.4630694e-07 -2.1784594e-07 3.6193187e-08 -5.5726808e-07 -0.0065749306 0 24002100 -0.0065749324 -0.0065749324 -2.4551716e-07 -2.1721387e-07 3.6125663e-08 -5.5546327e-07 -0.0065749324 0 24002200 -0.0065749343 -0.0065749343 -2.4473146e-07 -2.1658304e-07 3.605666e-08 -5.53668e-07 -0.0065749343 0 24002300 -0.0065749361 -0.0065749361 -2.439498e-07 -2.159535e-07 3.5986257e-08 -5.5188217e-07 -0.0065749361 0 24002400 -0.006574938 -0.006574938 -2.4317218e-07 -2.1532532e-07 3.5914492e-08 -5.5010571e-07 -0.006574938 0 24002500 -0.0065749398 -0.0065749398 -2.4239854e-07 -2.1469852e-07 3.5841478e-08 -5.4833858e-07 -0.0065749398 0 24002600 -0.0065749416 -0.0065749416 -2.4162885e-07 -2.1407315e-07 3.5767238e-08 -5.4658065e-07 -0.0065749416 0 24002700 -0.0065749434 -0.0065749434 -2.408631e-07 -2.1344928e-07 3.5691838e-08 -5.4483187e-07 -0.0065749434 0 24002800 -0.0065749453 -0.0065749453 -2.4010125e-07 -2.1282693e-07 3.5615346e-08 -5.4309217e-07 -0.0065749453 0 24002900 -0.0065749471 -0.0065749471 -2.3934327e-07 -2.1220613e-07 3.5537807e-08 -5.4136148e-07 -0.0065749471 0 24003000 -0.0065749489 -0.0065749489 -2.3858912e-07 -2.1158694e-07 3.5459279e-08 -5.3963971e-07 -0.0065749489 0 24003100 -0.0065749507 -0.0065749507 -2.378388e-07 -2.1096938e-07 3.5379822e-08 -5.3792683e-07 -0.0065749507 0 24003200 -0.0065749525 -0.0065749525 -2.3709225e-07 -2.103535e-07 3.5299477e-08 -5.3622274e-07 -0.0065749525 0 24003300 -0.0065749543 -0.0065749543 -2.3634947e-07 -2.0973933e-07 3.5218281e-08 -5.3452738e-07 -0.0065749543 0 24003400 -0.006574956 -0.006574956 -2.3561041e-07 -2.0912688e-07 3.513632e-08 -5.3284067e-07 -0.006574956 0 24003500 -0.0065749578 -0.0065749578 -2.3487506e-07 -2.0851621e-07 3.5053599e-08 -5.3116257e-07 -0.0065749578 0 24003600 -0.0065749596 -0.0065749596 -2.3414338e-07 -2.0790734e-07 3.4970177e-08 -5.2949299e-07 -0.0065749596 0 24003700 -0.0065749613 -0.0065749613 -2.3341536e-07 -2.0730029e-07 3.48861e-08 -5.2783189e-07 -0.0065749613 0 24003800 -0.0065749631 -0.0065749631 -2.3269095e-07 -2.0669507e-07 3.4801404e-08 -5.2617917e-07 -0.0065749631 0 24003878 -0.0065749645 -0.0065749645 -2.3212841e-07 -2.0622431e-07 3.4734938e-08 -5.2489585e-07 -0.0065749645 0 Loop time of 46.3681 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657475299438 -0.00657496445109 -0.00657496446861 Force two-norm initial, final = 2.13314e-05 4.18578e-06 Force max component initial, final = 1.46085e-05 7.92069e-07 Final line search alpha, max atom move = 1 7.92069e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.483 | 41.483 | 41.483 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2945 | 1.2945 | 1.2945 | 0.0 | 2.79 Output | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.04 Modify | 0.068316 | 0.068316 | 0.068316 | 0.0 | 0.15 Other | | 3.502 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 29:28:56 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (6.44497 3.72101 176.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5933 7.44202 9.11457 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.006500596 -0.006500596 0.09009291 -0.020243385 -0.020243385 0.3107655 -0.006500596 0 100 -0.0065098708 -0.0065098708 -0.00039855768 0.00042113194 0.00042113194 -0.0020379369 -0.0065098708 0 200 -0.0065143137 -0.0065143137 -0.00032695813 0.00039570636 0.00039570636 -0.0017722871 -0.0065143137 0 300 -0.0065180054 -0.0065180054 -0.00026921571 0.00034893259 0.00034893259 -0.0015055123 -0.0065180054 0 400 -0.0065211006 -0.0065211006 -0.00022332738 0.0003097434 0.0003097434 -0.0012894689 -0.0065211006 0 500 -0.0065237168 -0.0065237168 -0.00018648863 0.00027659208 0.00027659208 -0.0011126501 -0.0065237168 0 600 -0.0065259443 -0.0065259443 -0.00015665235 0.00024830035 0.00024830035 -0.00096655776 -0.0065259443 0 700 -0.0065278535 -0.0065278535 -0.00013229928 0.00022396365 0.00022396365 -0.00084482515 -0.0065278535 0 800 -0.0065295002 -0.0065295002 -0.00011228503 0.00020287868 0.00020287868 -0.00074261243 -0.0065295002 0 900 -0.0065309286 -0.0065309286 -9.5736036e-05 0.00018449219 0.00018449219 -0.00065619249 -0.0065309286 0 1000 -0.0065321743 -0.0065321743 -8.1977582e-05 0.00016836427 0.00016836427 -0.00058266129 -0.0065321743 0 1100 -0.0065332664 -0.0065332664 -7.0482924e-05 0.00015414159 0.00015414159 -0.00051973196 -0.0065332664 0 1200 -0.0065342283 -0.0065342283 -6.0836906e-05 0.00014153775 0.00014153775 -0.00046558622 -0.0065342283 0 1300 -0.0065350795 -0.0065350795 -5.2709486e-05 0.0001303186 0.0001303186 -0.00041876566 -0.0065350795 0 1400 -0.0065358361 -0.0065358361 -4.5836233e-05 0.00012029116 0.00012029116 -0.00037809101 -0.0065358361 0 1500 -0.0065365116 -0.0065365116 -4.0003782e-05 0.00011129518 0.00011129518 -0.00034260171 -0.0065365116 0 1600 -0.006537117 -0.006537117 -3.5038866e-05 0.00010319671 0.00010319671 -0.00031151001 -0.006537117 0 1700 -0.0065376619 -0.0065376619 -3.0799958e-05 9.5882965e-05 9.5882965e-05 -0.0002841658 -0.0065376619 0 1800 -0.0065381542 -0.0065381542 -2.7170838e-05 8.9258482e-05 8.9258482e-05 -0.00026002948 -0.0065381542 0 1900 -0.0065386006 -0.0065386006 -2.4055607e-05 8.3241939e-05 8.3241939e-05 -0.0002386507 -0.0065386006 0 2000 -0.006539007 -0.006539007 -2.1374778e-05 7.7763713e-05 7.7763713e-05 -0.00021965176 -0.006539007 0 2100 -0.0065393781 -0.0065393781 -1.9062204e-05 7.2763883e-05 7.2763883e-05 -0.00020271438 -0.0065393781 0 2200 -0.0065397182 -0.0065397182 -1.7062628e-05 6.8190638e-05 6.8190638e-05 -0.00018756916 -0.0065397182 0 2300 -0.0065400309 -0.0065400309 -1.5329733e-05 6.3998979e-05 6.3998979e-05 -0.00017398716 -0.0065400309 0 2400 -0.0065403194 -0.0065403194 -1.3824577e-05 6.0149655e-05 6.0149655e-05 -0.00016177304 -0.0065403194 0 2500 -0.0065405864 -0.0065405864 -1.2514315e-05 5.6608297e-05 5.6608297e-05 -0.00015075954 -0.0065405864 0 2600 -0.0065408341 -0.0065408341 -1.1371178e-05 5.3344698e-05 5.3344698e-05 -0.00014080293 -0.0065408341 0 2700 -0.0065410647 -0.0065410647 -1.0371623e-05 5.0332215e-05 5.0332215e-05 -0.0001317793 -0.0065410647 0 2800 -0.0065412799 -0.0065412799 -9.4956494e-06 4.7547272e-05 4.7547272e-05 -0.00012358149 -0.0065412799 0 2895 -0.0065414696 -0.0065414696 -8.7696604e-06 4.5118165e-05 4.5118165e-05 -0.00011654531 -0.0065414696 0 Loop time of 12.9074 on 1 procs for 2895 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00650059603883 -0.00654146955531 -0.00654146955531 Force two-norm initial, final = 0.000866242 4.42324e-05 Force max component initial, final = 0.000819685 1.89185e-05 Final line search alpha, max atom move = 0.5 9.45925e-06 Iterations, force evaluations = 2895 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 91.81 Neigh | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Comm | 0.28752 | 0.28752 | 0.28752 | 0.0 | 2.23 Output | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7679 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895 -0.0065670843 -0.0065670843 -0.036073183 0.008152284 0.0052459836 -0.12161782 -0.0065670843 0 2900 -0.0065674641 -0.0065674641 -0.017943932 0.012593524 0.010388596 -0.076813916 -0.0065674641 0 3000 -0.0065681392 -0.0065681392 -5.101661e-05 4.3983495e-06 -5.7488268e-06 -0.00015169935 -0.0065681392 0 3100 -0.0065685178 -0.0065685178 -4.842027e-05 -1.3292409e-05 -1.6169609e-05 -0.00011579879 -0.0065685178 0 3200 -0.0065688757 -0.0065688757 -4.5835406e-05 -1.2498251e-05 -1.5327083e-05 -0.00010968088 -0.0065688757 0 3300 -0.0065692143 -0.0065692143 -4.3412059e-05 -1.174363e-05 -1.4543781e-05 -0.00010394877 -0.0065692143 0 3400 -0.0065695348 -0.0065695348 -4.1138275e-05 -1.1041764e-05 -1.3812006e-05 -9.8561054e-05 -0.0065695348 0 3500 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3.311008e-08 -2.2481091e-09 -0.006576284 0 102600 -0.006576284 -0.006576284 -6.2898121e-10 -3.2706421e-08 3.3062632e-08 -2.2431546e-09 -0.006576284 0 102700 -0.006576284 -0.006576284 -6.2740363e-10 -3.2659297e-08 3.3015315e-08 -2.238229e-09 -0.006576284 0 102800 -0.006576284 -0.006576284 -6.2583803e-10 -3.261233e-08 3.2968128e-08 -2.2333116e-09 -0.006576284 0 102895 -0.006576284 -0.006576284 -6.2435691e-10 -3.2567832e-08 3.2923426e-08 -2.2286648e-09 -0.006576284 0 Loop time of 451.748 on 1 procs for 100000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656708425404 -0.00657628401986 -0.00657628401992 Force two-norm initial, final = 0.000328751 2.45662e-07 Force max component initial, final = 0.000321766 6.42655e-08 Final line search alpha, max atom move = 1 6.42655e-08 Iterations, force evaluations = 100000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.81 | 406.81 | 406.81 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 10.778 | 10.778 | 10.778 | 0.0 | 2.39 Output | 0.2724 | 0.2724 | 0.2724 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 33.89 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102895 -0.0065762676 -0.0065762676 2.1517795e-05 -0.0010456329 0.0010463673 6.381895e-05 -0.0065762676 0 102900 -0.0065762677 -0.0065762677 1.0383319e-05 -0.00078374158 0.00077544818 3.9443363e-05 -0.0065762677 0 103000 -0.0065762677 -0.0065762677 -4.9754258e-11 -2.191131e-06 2.1757491e-06 1.5232667e-08 -0.0065762677 0 103100 -0.0065762677 -0.0065762677 -3.0537216e-10 -4.4145708e-09 4.2682313e-09 -7.6977697e-10 -0.0065762677 0 103200 -0.0065762677 -0.0065762677 -3.0433335e-10 1.65406e-09 -1.791276e-09 -7.7578414e-10 -0.0065762677 0 103300 -0.0065762677 -0.0065762677 -3.0262243e-10 1.6265018e-09 -1.7633486e-09 -7.7102044e-10 -0.0065762677 0 103400 -0.0065762677 -0.0065762677 -3.0096526e-10 1.5832254e-09 -1.7197312e-09 -7.6639001e-10 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| max time |%varavg| %total --------------------------------------------------------------- Pair | 40.645 | 40.645 | 40.645 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0322 | 1.0322 | 1.0322 | 0.0 | 2.28 Output | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.01 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.24 Other | | 3.466 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112895 -0.006576218 -0.006576218 6.5331435e-05 -0.0010499547 0.0010519562 0.00019399279 -0.006576218 0 112900 -0.006576218 -0.006576218 3.1626586e-05 -0.00079571112 0.00077101128 0.0001195796 -0.006576218 0 113000 -0.0065762181 -0.0065762181 -1.0545147e-10 -2.2094269e-06 2.1703388e-06 3.877167e-08 -0.0065762181 0 113100 -0.0065762181 -0.0065762181 -2.9732989e-10 4.3644194e-09 -4.2074599e-09 -1.0489491e-09 -0.0065762181 0 113200 -0.0065762181 -0.0065762181 -2.9053288e-10 1.0245378e-08 -1.0088373e-08 -1.0286031e-09 -0.0065762181 0 113300 -0.0065762181 -0.0065762181 -2.8367196e-10 9.98265e-09 -9.8298704e-09 -1.0037954e-09 -0.0065762181 0 113400 -0.0065762181 -0.0065762181 -2.7723945e-10 9.7112484e-09 -9.5626775e-09 -9.8028931e-10 -0.0065762181 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122600 -0.0065762183 -0.0065762183 -1.5458526e-10 1.2762438e-09 -1.313246e-09 -4.2675361e-10 -0.0065762183 0 122700 -0.0065762183 -0.0065762183 -1.5417528e-10 1.2556816e-09 -1.2931074e-09 -4.2510001e-10 -0.0065762183 0 122800 -0.0065762183 -0.0065762183 -1.5375908e-10 1.2356004e-09 -1.2734178e-09 -4.2345977e-10 -0.0065762183 0 122895 -0.0065762183 -0.0065762183 -1.5336881e-10 1.2169512e-09 -1.2551297e-09 -4.219279e-10 -0.0065762183 0 Loop time of 45.3316 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657621796531 -0.00657621829389 -0.00657621829391 Force two-norm initial, final = 3.95765e-06 1.20199e-07 Force max component initial, final = 2.77461e-06 2.98987e-08 Final line search alpha, max atom move = 1 2.98987e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.875 | 40.875 | 40.875 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88265 | 0.88265 | 0.88265 | 0.0 | 1.95 Output | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 0.01 Modify | 0.049303 | 0.049303 | 0.049303 | 0.0 | 0.11 Other | | 3.521 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122895 -0.0065761363 -0.0065761363 0.00010717302 -0.0010521435 0.0010557297 0.00031793282 -0.0065761363 0 122900 -0.0065761364 -0.0065761364 5.1913106e-05 -0.0008056754 0.00076557798 0.00019583674 -0.0065761364 0 123000 -0.0065761365 -0.0065761365 -2.2390752e-10 -2.2141106e-06 2.1534676e-06 5.9971208e-08 -0.0065761365 0 123100 -0.0065761365 -0.0065761365 -3.4422216e-10 2.0929745e-08 -1.98923e-08 -2.0701116e-09 -0.0065761365 0 123200 -0.0065761365 -0.0065761365 -3.2738324e-10 2.6408972e-08 -2.5394865e-08 -1.9962563e-09 -0.0065761365 0 123300 -0.0065761365 -0.0065761365 -3.1142626e-10 2.5717324e-08 -2.4725063e-08 -1.9265399e-09 -0.0065761365 0 123400 -0.0065761365 -0.0065761365 -2.9660964e-10 2.502995e-08 -2.405921e-08 -1.8605682e-09 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-0.0065761367 0 132600 -0.0065761367 -0.0065761367 -1.0755662e-10 3.5376057e-09 -3.4256117e-09 -4.3466388e-10 -0.0065761367 0 132700 -0.0065761367 -0.0065761367 -1.0744358e-10 3.4840184e-09 -3.3744437e-09 -4.319054e-10 -0.0065761367 0 132800 -0.0065761367 -0.0065761367 -1.0732185e-10 3.431649e-09 -3.3244199e-09 -4.2919464e-10 -0.0065761367 0 132895 -0.0065761367 -0.0065761367 -1.0721642e-10 3.3829877e-09 -3.2779645e-09 -4.2667249e-10 -0.0065761367 0 Loop time of 45.3014 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657613631933 -0.00657613667823 -0.00657613667824 Force two-norm initial, final = 4.02682e-06 1.12798e-07 Force max component initial, final = 2.78457e-06 2.56536e-08 Final line search alpha, max atom move = 1 2.56536e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.191 | 40.191 | 40.191 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0942 | 1.0942 | 1.0942 | 0.0 | 2.42 Output | 0.023893 | 0.023893 | 0.023893 | 0.0 | 0.05 Modify | 0.032015 | 0.032015 | 0.032015 | 0.0 | 0.07 Other | | 3.961 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132895 -0.0065760244 -0.0065760244 0.0001469257 -0.0010521267 0.0010575683 0.00043533547 -0.0065760244 0 132900 -0.0065760245 -0.0065760245 7.1186738e-05 -0.00081355704 0.00075908561 0.00026803164 -0.0065760245 0 133000 -0.0065760245 -0.0065760245 -3.175909e-10 -2.2053543e-06 2.1256678e-06 7.8733709e-08 -0.0065760245 0 133100 -0.0065760246 -0.0065760246 -3.6199038e-10 4.4923062e-08 -4.2094287e-08 -3.9147458e-09 -0.0065760246 0 133200 -0.0065760246 -0.0065760246 -3.3363828e-10 4.9798342e-08 -4.7039228e-08 -3.7600284e-09 -0.0065760246 0 133300 -0.0065760246 -0.0065760246 -3.0736545e-10 4.8496076e-08 -4.5798e-08 -3.6201722e-09 -0.0065760246 0 133400 -0.0065760246 -0.0065760246 -2.831256e-10 4.7216568e-08 -4.4578334e-08 -3.4876111e-09 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-6.7643375e-09 -5.9462695e-10 -0.0065760248 0 142600 -0.0065760248 -0.0065760248 -6.3985473e-11 7.0641053e-09 -6.666804e-09 -5.8925771e-10 -0.0065760248 0 142700 -0.0065760248 -0.0065760248 -6.4336272e-11 6.962428e-09 -6.5714421e-09 -5.839947e-10 -0.0065760248 0 142800 -0.0065760248 -0.0065760248 -6.468243e-11 6.8630141e-09 -6.4782149e-09 -5.7884646e-10 -0.0065760248 0 142895 -0.0065760248 -0.0065760248 -6.4995841e-11 6.770617e-09 -6.3915519e-09 -5.7405263e-10 -0.0065760248 0 Loop time of 42.5736 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657602438847 -0.00657602483611 -0.00657602483613 Force two-norm initial, final = 4.11057e-06 1.1789e-07 Force max component initial, final = 2.78944e-06 2.22283e-08 Final line search alpha, max atom move = 1 2.22283e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.357 | 38.357 | 38.357 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77967 | 0.77967 | 0.77967 | 0.0 | 1.83 Output | 0.0035744 | 0.0035744 | 0.0035744 | 0.0 | 0.01 Modify | 0.051862 | 0.051862 | 0.051862 | 0.0 | 0.12 Other | | 3.381 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142895 -0.006575884 -0.006575884 0.00018448683 -0.0010499279 0.0010574504 0.00054593797 -0.006575884 0 142900 -0.0065758841 -0.0065758841 8.9398148e-05 -0.00081935376 0.00075154171 0.0003360065 -0.0065758841 0 143000 -0.0065758841 -0.0065758841 -3.0920095e-10 -2.1837205e-06 2.0877779e-06 9.5014993e-08 -0.0065758841 0 143100 -0.0065758842 -0.0065758842 -2.7656962e-10 7.5814379e-08 -7.0020279e-08 -6.6238087e-09 -0.0065758842 0 143200 -0.0065758842 -0.0065758842 -2.3776009e-10 7.9898226e-08 -7.4249836e-08 -6.3616705e-09 -0.0065758842 0 143300 -0.0065758842 -0.0065758842 -2.0234367e-10 7.7817933e-08 -7.2298032e-08 -6.1269321e-09 -0.0065758842 0 143400 -0.0065758842 -0.0065758842 -1.6996504e-10 7.5784051e-08 -7.0389822e-08 -5.9041242e-09 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--------------------------------------------------------------- Pair | 38.003 | 38.003 | 38.003 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0811 | 1.0811 | 1.0811 | 0.0 | 2.54 Output | 0.040326 | 0.040326 | 0.040326 | 0.0 | 0.09 Modify | 0.051969 | 0.051969 | 0.051969 | 0.0 | 0.12 Other | | 3.394 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152895 -0.006575717 -0.006575717 0.00021977104 -0.0010455983 0.001055384 0.00064952734 -0.006575717 0 152900 -0.006575717 -0.006575717 0.00010650629 -0.00082308781 0.0007429724 0.00039963427 -0.006575717 0 153000 -0.0065757171 -0.0065757171 -1.3435672e-10 -2.1499802e-06 2.0407576e-06 1.0881954e-07 -0.0065757171 0 153100 -0.0065757172 -0.0065757172 -2.6375552e-11 1.1294183e-07 -1.0281864e-07 -1.0202312e-08 -0.0065757172 0 153200 -0.0065757172 -0.0065757172 1.9665784e-11 1.1606432e-07 -1.0619753e-07 -9.8077999e-09 -0.0065757172 0 153300 -0.0065757172 -0.0065757172 6.1012599e-11 1.1305548e-07 -1.0341773e-07 -9.4547059e-09 -0.0065757172 0 153400 -0.0065757172 -0.0065757172 9.8320008e-11 1.1012136e-07 -1.0070726e-07 -9.1191341e-09 -0.0065757172 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7.2114025e-11 2.0143035e-08 -1.8363648e-08 -1.5630455e-09 -0.0065757177 0 161800 -0.0065757177 -0.0065757177 6.9328606e-11 1.9850991e-08 -1.8098266e-08 -1.5447395e-09 -0.0065757177 0 161900 -0.0065757177 -0.0065757177 6.6597661e-11 1.9565617e-08 -1.7838962e-08 -1.5268617e-09 -0.0065757177 0 162000 -0.0065757177 -0.0065757177 6.3937808e-11 1.9286738e-08 -1.7585543e-08 -1.5093815e-09 -0.0065757177 0 162100 -0.0065757177 -0.0065757177 6.1338065e-11 1.9014173e-08 -1.7337862e-08 -1.4922976e-09 -0.0065757177 0 162200 -0.0065757177 -0.0065757177 5.879051e-11 1.8747736e-08 -1.7095764e-08 -1.4756004e-09 -0.0065757177 0 162300 -0.0065757177 -0.0065757177 5.6310284e-11 1.8487263e-08 -1.6859073e-08 -1.4592587e-09 -0.0065757177 0 162400 -0.0065757177 -0.0065757177 5.3876351e-11 1.8232599e-08 -1.6627678e-08 -1.4432922e-09 -0.0065757177 0 162500 -0.0065757178 -0.0065757178 5.1504494e-11 1.7983579e-08 -1.6401401e-08 -1.4276644e-09 -0.0065757178 0 162600 -0.0065757178 -0.0065757178 4.9186817e-11 1.7740049e-08 -1.6180115e-08 -1.4123728e-09 -0.0065757178 0 162700 -0.0065757178 -0.0065757178 4.6921902e-11 1.750186e-08 -1.5963689e-08 -1.3974052e-09 -0.0065757178 0 162800 -0.0065757178 -0.0065757178 4.4705854e-11 1.7268866e-08 -1.5751984e-08 -1.3827646e-09 -0.0065757178 0 162895 -0.0065757178 -0.0065757178 4.2652645e-11 1.7052213e-08 -1.555512e-08 -1.3691356e-09 -0.0065757178 0 Loop time of 42.5895 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657571697514 -0.00657571776105 -0.00657571776107 Force two-norm initial, final = 4.30165e-06 1.58744e-07 Force max component initial, final = 2.78373e-06 3.65837e-08 Final line search alpha, max atom move = 1 3.65837e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.92 | 37.92 | 37.92 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2029 | 1.2029 | 1.2029 | 0.0 | 2.82 Output | 0.044404 | 0.044404 | 0.044404 | 0.0 | 0.10 Modify | 0.068311 | 0.068311 | 0.068311 | 0.0 | 0.16 Other | | 3.354 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162895 -0.0065755253 -0.0065755253 0.00025271099 -0.0010392063 0.0010513969 0.00074594239 -0.0065755253 0 162900 -0.0065755254 -0.0065755254 0.0001224788 -0.00082479842 0.00073341492 0.00045881989 -0.0065755254 0 163000 -0.0065755255 -0.0065755255 2.5767329e-10 -2.105057e-06 1.9856344e-06 1.2019569e-07 -0.0065755255 0 163100 -0.0065755255 -0.0065755255 4.3689089e-10 1.5554466e-07 -1.3961084e-07 -1.4623151e-08 -0.0065755255 0 163200 -0.0065755255 -0.0065755255 4.8522474e-10 1.5755587e-07 -1.4202672e-07 -1.407348e-08 -0.0065755255 0 163300 -0.0065755255 -0.0065755255 5.2762494e-10 1.5348693e-07 -1.3832356e-07 -1.3580502e-08 -0.0065755255 0 163400 -0.0065755256 -0.0065755256 5.6505177e-10 1.4952517e-07 -1.3471855e-07 -1.3111472e-08 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3.198646e-08 -2.8723967e-08 -2.5968235e-09 -0.0065755262 0 170900 -0.0065755262 -0.0065755262 2.160134e-10 3.1496642e-08 -2.8285331e-08 -2.5632712e-09 -0.0065755262 0 171000 -0.0065755262 -0.0065755262 2.1027167e-10 3.1018459e-08 -2.7857113e-08 -2.5305303e-09 -0.0065755262 0 171100 -0.0065755262 -0.0065755262 2.0465256e-10 3.0551562e-08 -2.7439025e-08 -2.4985791e-09 -0.0065755262 0 171200 -0.0065755262 -0.0065755262 1.9916991e-10 3.0095664e-08 -2.7030768e-08 -2.4673868e-09 -0.0065755262 0 171300 -0.0065755262 -0.0065755262 1.9380429e-10 2.9650429e-08 -2.663209e-08 -2.4369259e-09 -0.0065755262 0 171400 -0.0065755263 -0.0065755263 1.8856119e-10 2.9215557e-08 -2.6242687e-08 -2.4071865e-09 -0.0065755263 0 171500 -0.0065755263 -0.0065755263 1.8343328e-10 2.8790762e-08 -2.5862325e-08 -2.3781377e-09 -0.0065755263 0 171600 -0.0065755263 -0.0065755263 1.7842701e-10 2.8375771e-08 -2.549074e-08 -2.3497498e-09 -0.0065755263 0 171700 -0.0065755263 -0.0065755263 1.7353115e-10 2.7970301e-08 -2.5127681e-08 -2.3220262e-09 -0.0065755263 0 171800 -0.0065755263 -0.0065755263 1.6875523e-10 2.7574094e-08 -2.4772913e-08 -2.294915e-09 -0.0065755263 0 171900 -0.0065755263 -0.0065755263 1.6407986e-10 2.7186877e-08 -2.442621e-08 -2.2684269e-09 -0.0065755263 0 172000 -0.0065755263 -0.0065755263 1.5951392e-10 2.6808415e-08 -2.408735e-08 -2.2425239e-09 -0.0065755263 0 172100 -0.0065755263 -0.0065755263 1.5504434e-10 2.6438454e-08 -2.3756116e-08 -2.2172051e-09 -0.0065755263 0 172200 -0.0065755263 -0.0065755263 1.5069323e-10 2.6076784e-08 -2.3432281e-08 -2.192424e-09 -0.0065755263 0 172300 -0.0065755263 -0.0065755263 1.4643555e-10 2.572316e-08 -2.3115653e-08 -2.1681996e-09 -0.0065755263 0 172400 -0.0065755263 -0.0065755263 1.422787e-10 2.5377363e-08 -2.2806037e-08 -2.1444907e-09 -0.0065755263 0 172500 -0.0065755263 -0.0065755263 1.3820882e-10 2.5039175e-08 -2.2503246e-08 -2.1213022e-09 -0.0065755263 0 172600 -0.0065755263 -0.0065755263 1.3423735e-10 2.47084e-08 -2.2207083e-08 -2.0986053e-09 -0.0065755263 0 172700 -0.0065755263 -0.0065755263 1.3035518e-10 2.4384833e-08 -2.1917378e-08 -2.0763898e-09 -0.0065755263 0 172800 -0.0065755263 -0.0065755263 1.2655961e-10 2.4068269e-08 -2.163396e-08 -2.0546295e-09 -0.0065755263 0 172895 -0.0065755263 -0.0065755263 1.2304283e-10 2.3773872e-08 -2.1370352e-08 -2.0343915e-09 -0.0065755263 0 Loop time of 42.5318 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657552528358 -0.00657552630841 -0.00657552630844 Force two-norm initial, final = 4.40038e-06 1.87642e-07 Force max component initial, final = 2.77325e-06 4.37366e-08 Final line search alpha, max atom move = 1 4.37366e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.962 | 37.962 | 37.962 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2965 | 1.2965 | 1.2965 | 0.0 | 3.05 Output | 0.019842 | 0.019842 | 0.019842 | 0.0 | 0.05 Modify | 0.072401 | 0.072401 | 0.072401 | 0.0 | 0.17 Other | | 3.181 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172895 -0.0065753109 -0.0065753109 0.00028325748 -0.0010308326 0.0010455317 0.00083507337 -0.0065753109 0 172900 -0.0065753109 -0.0065753109 0.00013729202 -0.00082453795 0.0007229141 0.00051349992 -0.0065753109 0 173000 -0.0065753111 -0.0065753111 9.0380285e-10 -2.0499861e-06 1.9234677e-06 1.292298e-07 -0.0065753111 0 173100 -0.0065753111 -0.0065753111 1.1481473e-09 2.0279207e-07 -1.7951616e-07 -1.9831467e-08 -0.0065753111 0 173200 -0.0065753111 -0.0065753111 1.1924904e-09 2.0356378e-07 -1.8087965e-07 -1.9106662e-08 -0.0065753111 0 173300 -0.0065753111 -0.0065753111 1.2297826e-09 1.9832387e-07 -1.7617979e-07 -1.8454731e-08 -0.0065753111 0 173400 -0.0065753112 -0.0065753112 1.2613496e-09 1.9322709e-07 -1.7160921e-07 -1.7833831e-08 -0.0065753112 0 173500 -0.0065753112 -0.0065753112 1.2876617e-09 1.8828568e-07 -1.6718075e-07 -1.7241947e-08 -0.0065753112 0 173600 -0.0065753112 -0.0065753112 1.3091707e-09 1.8349461e-07 -1.6288963e-07 -1.6677466e-08 -0.0065753112 0 173700 -0.0065753113 -0.0065753113 1.3263056e-09 1.7884904e-07 -1.5873124e-07 -1.6138885e-08 -0.0065753113 0 173800 -0.0065753113 -0.0065753113 1.3394157e-09 1.7434422e-07 -1.5470114e-07 -1.5624828e-08 -0.0065753113 0 173900 -0.0065753113 -0.0065753113 1.3488813e-09 1.699756e-07 -1.5079502e-07 -1.5133938e-08 -0.0065753113 0 174000 -0.0065753113 -0.0065753113 1.355038e-09 1.657388e-07 -1.470087e-07 -1.4664977e-08 -0.0065753113 0 174100 -0.0065753114 -0.0065753114 1.3581682e-09 1.6162953e-07 -1.4333824e-07 -1.421679e-08 -0.0065753114 0 174200 -0.0065753114 -0.0065753114 1.3585675e-09 1.576437e-07 -1.3977974e-07 -1.3788258e-08 -0.0065753114 0 174300 -0.0065753114 -0.0065753114 1.3564814e-09 1.5377731e-07 -1.363295e-07 -1.3378371e-08 -0.0065753114 0 174400 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-0.0065753116 1.2436006e-09 1.2089683e-07 -1.0705044e-07 -1.0115584e-08 -0.0065753116 0 175400 -0.0065753116 -0.0065753116 1.2265195e-09 1.1811661e-07 -1.0457972e-07 -9.8573384e-09 -0.0065753116 0 175500 -0.0065753116 -0.0065753116 1.2088618e-09 1.1541725e-07 -1.0218155e-07 -9.6091186e-09 -0.0065753116 0 175600 -0.0065753116 -0.0065753116 1.1907097e-09 1.1279618e-07 -9.9853597e-08 -9.3704504e-09 -0.0065753116 0 175700 -0.0065753116 -0.0065753116 1.1721473e-09 1.1025092e-07 -9.7593609e-08 -9.1408705e-09 -0.0065753116 0 175800 -0.0065753116 -0.0065753116 1.1532413e-09 1.0777907e-07 -9.5399385e-08 -8.9199617e-09 -0.0065753116 0 175900 -0.0065753116 -0.0065753116 1.1340601e-09 1.0537831e-07 -9.3268812e-08 -8.7073162e-09 -0.0065753116 0 176000 -0.0065753117 -0.0065753117 1.1146736e-09 1.030464e-07 -9.1199844e-08 -8.5025375e-09 -0.0065753117 0 176100 -0.0065753117 -0.0065753117 1.0951239e-09 1.0078117e-07 -8.9190515e-08 -8.305282e-09 -0.0065753117 0 176200 -0.0065753117 -0.0065753117 1.0754644e-09 9.8580515e-08 -8.7238926e-08 -8.1151961e-09 -0.0065753117 0 176300 -0.0065753117 -0.0065753117 1.0557591e-09 9.644243e-08 -8.5343208e-08 -7.9319446e-09 -0.0065753117 0 176400 -0.0065753117 -0.0065753117 1.0360219e-09 9.436492e-08 -8.3501615e-08 -7.7552392e-09 -0.0065753117 0 176500 -0.0065753117 -0.0065753117 1.0163145e-09 9.2346121e-08 -8.1712418e-08 -7.58476e-09 -0.0065753117 0 176600 -0.0065753117 -0.0065753117 9.9666178e-10 9.0384184e-08 -7.997394e-08 -7.4202593e-09 -0.0065753117 0 176700 -0.0065753117 -0.0065753117 9.7709324e-10 8.8477324e-08 -7.8284596e-08 -7.2614481e-09 -0.0065753117 0 176800 -0.0065753118 -0.0065753118 9.5764003e-10 8.662385e-08 -7.6642825e-08 -7.1081047e-09 -0.0065753118 0 176900 -0.0065753118 -0.0065753118 9.3832052e-10 8.4822079e-08 -7.5047146e-08 -6.9599716e-09 -0.0065753118 0 177000 -0.0065753118 -0.0065753118 9.1915627e-10 8.3070408e-08 -7.3496099e-08 -6.816841e-09 -0.0065753118 0 177100 -0.0065753118 -0.0065753118 9.0018035e-10 8.1367291e-08 -7.1988267e-08 -6.6784826e-09 -0.0065753118 0 177200 -0.0065753118 -0.0065753118 8.8140215e-10 7.9711232e-08 -7.0522332e-08 -6.5446939e-09 -0.0065753118 0 177300 -0.0065753118 -0.0065753118 8.6283327e-10 7.8100771e-08 -6.9096961e-08 -6.4153101e-09 -0.0065753118 0 177400 -0.0065753118 -0.0065753118 8.4448542e-10 7.6534482e-08 -6.7710902e-08 -6.2901236e-09 -0.0065753118 0 177500 -0.0065753118 -0.0065753118 8.2639248e-10 7.5011054e-08 -6.636292e-08 -6.1689565e-09 -0.0065753118 0 177600 -0.0065753118 -0.0065753118 8.085387e-10 7.3529126e-08 -6.5051849e-08 -6.051661e-09 -0.0065753118 0 177700 -0.0065753118 -0.0065753118 7.9094622e-10 7.2087438e-08 -6.3776531e-08 -5.9380689e-09 -0.0065753118 0 177800 -0.0065753118 -0.0065753118 7.7361744e-10 7.0684769e-08 -6.2535879e-08 -5.8280374e-09 -0.0065753118 0 177900 -0.0065753119 -0.0065753119 7.5656342e-10 6.9319917e-08 -6.1328807e-08 -5.7214194e-09 -0.0065753119 0 178000 -0.0065753119 -0.0065753119 7.3977474e-10 6.7991718e-08 -6.0154302e-08 -5.6180917e-09 -0.0065753119 0 178100 -0.0065753119 -0.0065753119 7.2327825e-10 6.6699078e-08 -5.901134e-08 -5.5179032e-09 -0.0065753119 0 178200 -0.0065753119 -0.0065753119 7.070641e-10 6.5440909e-08 -5.7898976e-08 -5.420741e-09 -0.0065753119 0 178300 -0.0065753119 -0.0065753119 6.9113394e-10 6.4216168e-08 -5.6816273e-08 -5.3264927e-09 -0.0065753119 0 178400 -0.0065753119 -0.0065753119 6.7549288e-10 6.302384e-08 -5.5762316e-08 -5.2350459e-09 -0.0065753119 0 178500 -0.0065753119 -0.0065753119 6.6014558e-10 6.1862952e-08 -5.4736233e-08 -5.1462829e-09 -0.0065753119 0 178600 -0.0065753119 -0.0065753119 6.4508115e-10 6.0732549e-08 -5.373719e-08 -5.0601162e-09 -0.0065753119 0 178700 -0.0065753119 -0.0065753119 6.3030452e-10 5.9631714e-08 -5.2764357e-08 -4.9764433e-09 -0.0065753119 0 178800 -0.0065753119 -0.0065753119 6.1581931e-10 5.8559573e-08 -5.1816946e-08 -4.8951694e-09 -0.0065753119 0 178900 -0.0065753119 -0.0065753119 6.0162141e-10 5.7515251e-08 -5.0894193e-08 -4.8161942e-09 -0.0065753119 0 179000 -0.0065753119 -0.0065753119 5.8770382e-10 5.6497927e-08 -4.9995359e-08 -4.7394568e-09 -0.0065753119 0 179100 -0.0065753119 -0.0065753119 5.7407655e-10 5.5506801e-08 -4.9119713e-08 -4.6648575e-09 -0.0065753119 0 179200 -0.0065753119 -0.0065753119 5.6073078e-10 5.4541084e-08 -4.8266573e-08 -4.5923185e-09 -0.0065753119 0 179300 -0.006575312 -0.006575312 5.4765145e-10 5.3600017e-08 -4.7435277e-08 -4.5217857e-09 -0.006575312 0 179400 -0.006575312 -0.006575312 5.348614e-10 5.2682889e-08 -4.6625147e-08 -4.4531577e-09 -0.006575312 0 179500 -0.006575312 -0.006575312 5.2233006e-10 5.1788974e-08 -4.5835591e-08 -4.3863927e-09 -0.006575312 0 179600 -0.006575312 -0.006575312 5.1006845e-10 5.0917598e-08 -4.5065974e-08 -4.3214183e-09 -0.006575312 0 179700 -0.006575312 -0.006575312 4.9807501e-10 5.0068095e-08 -4.4315706e-08 -4.2581642e-09 -0.006575312 0 179800 -0.006575312 -0.006575312 4.863419e-10 4.9239828e-08 -4.3584224e-08 -4.1965781e-09 -0.006575312 0 179900 -0.006575312 -0.006575312 4.7486696e-10 4.843218e-08 -4.2870976e-08 -4.1366031e-09 -0.006575312 0 180000 -0.006575312 -0.006575312 4.6364e-10 4.764453e-08 -4.2175438e-08 -4.0781717e-09 -0.006575312 0 180100 -0.006575312 -0.006575312 4.5266138e-10 4.6876305e-08 -4.1497066e-08 -4.0212543e-09 -0.006575312 0 180200 -0.006575312 -0.006575312 4.4193364e-10 4.6126957e-08 -4.0835381e-08 -3.9657746e-09 -0.006575312 0 180300 -0.006575312 -0.006575312 4.3143432e-10 4.539591e-08 -4.0189897e-08 -3.9117097e-09 -0.006575312 0 180400 -0.006575312 -0.006575312 4.2117649e-10 4.4682653e-08 -3.9560129e-08 -3.8589942e-09 -0.006575312 0 180500 -0.006575312 -0.006575312 4.1114877e-10 4.3986674e-08 -3.8945642e-08 -3.807586e-09 -0.006575312 0 180600 -0.006575312 -0.006575312 4.0135076e-10 4.3307478e-08 -3.834597e-08 -3.7574556e-09 -0.006575312 0 180700 -0.006575312 -0.006575312 3.9177704e-10 4.2644575e-08 -3.7760705e-08 -3.7085385e-09 -0.006575312 0 180800 -0.006575312 -0.006575312 3.8241652e-10 4.1997499e-08 -3.7189433e-08 -3.660816e-09 -0.006575312 0 180900 -0.0065753121 -0.0065753121 3.7326878e-10 4.1365796e-08 -3.6631749e-08 -3.61424e-09 -0.0065753121 0 181000 -0.0065753121 -0.0065753121 3.6432952e-10 4.074904e-08 -3.6087271e-08 -3.568781e-09 -0.0065753121 0 181100 -0.0065753121 -0.0065753121 3.5559542e-10 4.0146798e-08 -3.5555613e-08 -3.5243987e-09 -0.0065753121 0 181200 -0.0065753121 -0.0065753121 3.4706879e-10 3.9558668e-08 -3.503641e-08 -3.4810521e-09 -0.0065753121 0 181300 -0.0065753121 -0.0065753121 3.3872843e-10 3.8984235e-08 -3.4529322e-08 -3.4387281e-09 -0.0065753121 0 181400 -0.0065753121 -0.0065753121 3.3058623e-10 3.8423134e-08 -3.4033995e-08 -3.3973799e-09 -0.0065753121 0 181500 -0.0065753121 -0.0065753121 3.2263309e-10 3.7874983e-08 -3.3550117e-08 -3.3569669e-09 -0.0065753121 0 181600 -0.0065753121 -0.0065753121 3.1485884e-10 3.7339403e-08 -3.3077339e-08 -3.317487e-09 -0.0065753121 0 181700 -0.0065753121 -0.0065753121 3.072623e-10 3.6816064e-08 -3.2615375e-08 -3.2789025e-09 -0.0065753121 0 181800 -0.0065753121 -0.0065753121 2.9984755e-10 3.6304625e-08 -3.2163911e-08 -3.241172e-09 -0.0065753121 0 181900 -0.0065753121 -0.0065753121 2.9260755e-10 3.5804751e-08 -3.1722658e-08 -3.2042704e-09 -0.0065753121 0 182000 -0.0065753121 -0.0065753121 2.8552396e-10 3.5316114e-08 -3.1291329e-08 -3.1682133e-09 -0.0065753121 0 182100 -0.0065753121 -0.0065753121 2.7860641e-10 3.4838413e-08 -3.0869658e-08 -3.1329351e-09 -0.0065753121 0 182200 -0.0065753121 -0.0065753121 2.7185073e-10 3.4371346e-08 -3.0457375e-08 -3.0984193e-09 -0.0065753121 0 182300 -0.0065753121 -0.0065753121 2.6525402e-10 3.3914623e-08 -3.0054212e-08 -3.0646496e-09 -0.0065753121 0 182400 -0.0065753121 -0.0065753121 2.5880255e-10 3.3467954e-08 -2.9659938e-08 -3.0316088e-09 -0.0065753121 0 182500 -0.0065753121 -0.0065753121 2.5250782e-10 3.3031074e-08 -2.9274297e-08 -2.9992542e-09 -0.0065753121 0 182600 -0.0065753121 -0.0065753121 2.463549e-10 3.2603715e-08 -2.8897056e-08 -2.9675948e-09 -0.0065753121 0 182700 -0.0065753121 -0.0065753121 2.4033813e-10 3.2185612e-08 -2.8527997e-08 -2.9366003e-09 -0.0065753121 0 182800 -0.0065753122 -0.0065753122 2.3446786e-10 3.1776525e-08 -2.8166887e-08 -2.9062347e-09 -0.0065753122 0 182895 -0.0065753122 -0.0065753122 2.2901343e-10 3.1396018e-08 -2.7831003e-08 -2.8779744e-09 -0.0065753122 0 Loop time of 42.5208 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657531085531 -0.00657531215691 -0.00657531215696 Force two-norm initial, final = 4.49654e-06 2.18862e-07 Force max component initial, final = 2.75782e-06 5.06817e-08 Final line search alpha, max atom move = 1 5.06817e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.199 | 38.199 | 38.199 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.096 | 1.096 | 1.096 | 0.0 | 2.58 Output | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.06 Modify | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.03 Other | | 3.191 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182895 -0.0065753082 -0.0065753082 -3.4410494e-05 -0.0018588759 0.00098371493 0.00077192945 -0.0065753082 0 182900 -0.0065753083 -0.0065753083 -1.6910781e-05 -0.0013510353 0.00076764113 0.00053266182 -0.0065753083 0 183000 -0.0065753085 -0.0065753085 1.8356189e-09 -2.8786072e-06 2.6940947e-06 1.9001935e-07 -0.0065753085 0 183100 -0.0065753086 -0.0065753086 2.195654e-09 2.1669277e-07 -1.8738237e-07 -2.2723438e-08 -0.0065753086 0 183200 -0.0065753086 -0.0065753086 2.1996085e-09 2.19456e-07 -1.9092428e-07 -2.1932894e-08 -0.0065753086 0 183300 -0.0065753086 -0.0065753086 2.1982595e-09 2.1390775e-07 -1.8606343e-07 -2.1249542e-08 -0.0065753086 0 183400 -0.0065753087 -0.0065753087 2.1930461e-09 2.0850519e-07 -1.8132932e-07 -2.059673e-08 -0.0065753087 0 183500 -0.0065753087 -0.0065753087 2.1843491e-09 2.0326684e-07 -1.7674147e-07 -1.9972325e-08 -0.0065753087 0 183600 -0.0065753087 -0.0065753087 2.1725368e-09 1.9818742e-07 -1.72295e-07 -1.9374815e-08 -0.0065753087 0 183700 -0.0065753087 -0.0065753087 2.1579143e-09 1.9326177e-07 -1.679852e-07 -1.880283e-08 -0.0065753087 0 183800 -0.0065753088 -0.0065753088 2.1407833e-09 1.8848489e-07 -1.6380749e-07 -1.8255058e-08 -0.0065753088 0 183900 -0.0065753088 -0.0065753088 2.1213998e-09 1.8385196e-07 -1.5975749e-07 -1.7730278e-08 -0.0065753088 0 184000 -0.0065753088 -0.0065753088 2.1000372e-09 1.7935834e-07 -1.5583092e-07 -1.7227301e-08 -0.0065753088 0 184100 -0.0065753088 -0.0065753088 2.0769289e-09 1.7499952e-07 -1.520237e-07 -1.6745027e-08 -0.0065753088 0 184200 -0.0065753088 -0.0065753088 2.0522603e-09 1.7077111e-07 -1.4833188e-07 -1.628245e-08 -0.0065753088 0 184300 -0.0065753089 -0.0065753089 2.0262476e-09 1.6666894e-07 -1.4475163e-07 -1.5838569e-08 -0.0065753089 0 184400 -0.0065753089 -0.0065753089 1.9990652e-09 1.6268893e-07 -1.4127926e-07 -1.5412471e-08 -0.0065753089 0 184500 -0.0065753089 -0.0065753089 1.9708738e-09 1.5882714e-07 -1.3791124e-07 -1.5003286e-08 -0.0065753089 0 184600 -0.0065753089 -0.0065753089 1.9418263e-09 1.5507979e-07 -1.3464413e-07 -1.4610189e-08 -0.0065753089 0 184700 -0.0065753089 -0.0065753089 1.9120513e-09 1.514432e-07 -1.3147462e-07 -1.4232427e-08 -0.0065753089 0 184800 -0.006575309 -0.006575309 1.8816913e-09 1.4791381e-07 -1.283995e-07 -1.3869234e-08 -0.006575309 0 184900 -0.006575309 -0.006575309 1.8508395e-09 1.4448817e-07 -1.2541571e-07 -1.351994e-08 -0.006575309 0 185000 -0.006575309 -0.006575309 1.8196071e-09 1.41163e-07 -1.2252027e-07 -1.3183908e-08 -0.006575309 0 185100 -0.006575309 -0.006575309 1.7881066e-09 1.3793508e-07 -1.1971029e-07 -1.2860473e-08 -0.006575309 0 185200 -0.006575309 -0.006575309 1.7563954e-09 1.3480129e-07 -1.16983e-07 -1.2549107e-08 -0.006575309 0 185300 -0.006575309 -0.006575309 1.7245792e-09 1.3175866e-07 -1.1433572e-07 -1.2249199e-08 -0.006575309 0 185400 -0.0065753091 -0.0065753091 1.6927139e-09 1.2880426e-07 -1.1176586e-07 -1.1960252e-08 -0.0065753091 0 185500 -0.0065753091 -0.0065753091 1.6608631e-09 1.2593532e-07 -1.0927094e-07 -1.1681786e-08 -0.0065753091 0 185600 -0.0065753091 -0.0065753091 1.6290953e-09 1.231491e-07 -1.0684852e-07 -1.1413299e-08 -0.0065753091 0 185700 -0.0065753091 -0.0065753091 1.5974523e-09 1.2044301e-07 -1.0449628e-07 -1.1154374e-08 -0.0065753091 0 185800 -0.0065753091 -0.0065753091 1.5659894e-09 1.1781449e-07 -1.0221196e-07 -1.0904566e-08 -0.0065753091 0 185900 -0.0065753091 -0.0065753091 1.534738e-09 1.1526111e-07 -9.9993407e-08 -1.066349e-08 -0.0065753091 0 186000 -0.0065753091 -0.0065753091 1.503757e-09 1.127805e-07 -9.7838488e-08 -1.0430743e-08 -0.0065753091 0 186100 -0.0065753091 -0.0065753091 1.4730543e-09 1.1037036e-07 -9.5745201e-08 -1.0205992e-08 -0.0065753091 0 186200 -0.0065753092 -0.0065753092 1.4426641e-09 1.0802847e-07 -9.371158e-08 -9.9889021e-09 -0.0065753092 0 186300 -0.0065753092 -0.0065753092 1.4126349e-09 1.0575273e-07 -9.173571e-08 -9.7791137e-09 -0.0065753092 0 186400 -0.0065753092 -0.0065753092 1.3829754e-09 1.0354103e-07 -8.9815778e-08 -9.576327e-09 -0.0065753092 0 186500 -0.0065753092 -0.0065753092 1.3536979e-09 1.0139137e-07 -8.7950016e-08 -9.3802632e-09 -0.0065753092 0 186600 -0.0065753092 -0.0065753092 1.3248253e-09 9.9301827e-08 -8.6136713e-08 -9.1906377e-09 -0.0065753092 0 186700 -0.0065753092 -0.0065753092 1.2963873e-09 9.7270533e-08 -8.4374195e-08 -9.0071756e-09 -0.0065753092 0 186800 -0.0065753092 -0.0065753092 1.2683734e-09 9.529565e-08 -8.2660894e-08 -8.8296352e-09 -0.0065753092 0 186900 -0.0065753092 -0.0065753092 1.2408047e-09 9.3375454e-08 -8.0995262e-08 -8.6577789e-09 -0.0065753092 0 187000 -0.0065753092 -0.0065753092 1.2136864e-09 9.1508227e-08 -7.9375798e-08 -8.4913694e-09 -0.0065753092 0 187100 -0.0065753093 -0.0065753093 1.1870369e-09 8.9692351e-08 -7.7801055e-08 -8.330185e-09 -0.0065753093 0 187200 -0.0065753093 -0.0065753093 1.1608487e-09 8.7926229e-08 -7.6269648e-08 -8.1740354e-09 -0.0065753093 0 187300 -0.0065753093 -0.0065753093 1.135129e-09 8.6208328e-08 -7.4780236e-08 -8.0227043e-09 -0.0065753093 0 187400 -0.0065753093 -0.0065753093 1.1098857e-09 8.4537168e-08 -7.3331503e-08 -7.8760084e-09 -0.0065753093 0 187500 -0.0065753093 -0.0065753093 1.0851148e-09 8.2911316e-08 -7.192219e-08 -7.7337813e-09 -0.0065753093 0 187600 -0.0065753093 -0.0065753093 1.0608203e-09 8.1329375e-08 -7.0551084e-08 -7.59583e-09 -0.0065753093 0 187700 -0.0065753093 -0.0065753093 1.0369997e-09 7.9790007e-08 -6.9217009e-08 -7.4619984e-09 -0.0065753093 0 187800 -0.0065753093 -0.0065753093 1.0136473e-09 7.8291907e-08 -6.7918823e-08 -7.3321419e-09 -0.0065753093 0 187900 -0.0065753093 -0.0065753093 9.9076763e-10 7.6833822e-08 -6.6655418e-08 -7.2061004e-09 -0.0065753093 0 188000 -0.0065753093 -0.0065753093 9.6835953e-10 7.5414541e-08 -6.5425739e-08 -7.0837243e-09 -0.0065753093 0 188100 -0.0065753094 -0.0065753094 9.4640937e-10 7.4032872e-08 -6.4228747e-08 -6.9648969e-09 -0.0065753094 0 188200 -0.0065753094 -0.0065753094 9.2491774e-10 7.268769e-08 -6.3063456e-08 -6.8494807e-09 -0.0065753094 0 188300 -0.0065753094 -0.0065753094 9.0388184e-10 7.1377878e-08 -6.1928891e-08 -6.7373409e-09 -0.0065753094 0 188400 -0.0065753094 -0.0065753094 8.8330503e-10 7.0102385e-08 -6.0824122e-08 -6.6283481e-09 -0.0065753094 0 188500 -0.0065753094 -0.0065753094 8.6316202e-10 6.8860172e-08 -5.9748259e-08 -6.5224266e-09 -0.0065753094 0 188600 -0.0065753094 -0.0065753094 8.4345852e-10 6.7650227e-08 -5.8700409e-08 -6.4194425e-09 -0.0065753094 0 188700 -0.0065753094 -0.0065753094 8.2419775e-10 6.6471604e-08 -5.7679731e-08 -6.3192802e-09 -0.0065753094 0 188800 -0.0065753094 -0.0065753094 8.0535103e-10 6.5323354e-08 -5.6685429e-08 -6.221872e-09 -0.0065753094 0 188900 -0.0065753094 -0.0065753094 7.8692698e-10 6.4204569e-08 -5.5716692e-08 -6.1270962e-09 -0.0065753094 0 189000 -0.0065753094 -0.0065753094 7.6891596e-10 6.3114378e-08 -5.4772759e-08 -6.0348711e-09 -0.0065753094 0 189100 -0.0065753094 -0.0065753094 7.5131833e-10 6.2051934e-08 -5.3852886e-08 -5.945093e-09 -0.0065753094 0 189200 -0.0065753094 -0.0065753094 7.3409866e-10 6.1016395e-08 -5.2956381e-08 -5.8577175e-09 -0.0065753094 0 189300 -0.0065753095 -0.0065753095 7.172984e-10 6.0007005e-08 -5.2082509e-08 -5.7726004e-09 -0.0065753095 0 189400 -0.0065753095 -0.0065753095 7.0086805e-10 5.9022961e-08 -5.1230629e-08 -5.6897278e-09 -0.0065753095 0 189500 -0.0065753095 -0.0065753095 6.8481367e-10 5.8063517e-08 -5.040009e-08 -5.6089864e-09 -0.0065753095 0 189600 -0.0065753095 -0.0065753095 6.6912499e-10 5.7127959e-08 -4.9590256e-08 -5.5303284e-09 -0.0065753095 0 189700 -0.0065753095 -0.0065753095 6.5380514e-10 5.6215589e-08 -4.8800514e-08 -5.4536596e-09 -0.0065753095 0 189800 -0.0065753095 -0.0065753095 6.3884537e-10 5.532574e-08 -4.8030278e-08 -5.378926e-09 -0.0065753095 0 189900 -0.0065753095 -0.0065753095 6.2422802e-10 5.4457733e-08 -4.7278978e-08 -5.3060708e-09 -0.0065753095 0 190000 -0.0065753095 -0.0065753095 6.0994531e-10 5.3610941e-08 -4.6546078e-08 -5.2350265e-09 -0.0065753095 0 190100 -0.0065753095 -0.0065753095 5.959971e-10 5.2784753e-08 -4.5831018e-08 -5.1657441e-09 -0.0065753095 0 190200 -0.0065753095 -0.0065753095 5.8238465e-10 5.1978582e-08 -4.5133284e-08 -5.0981441e-09 -0.0065753095 0 190300 -0.0065753095 -0.0065753095 5.6908796e-10 5.1191838e-08 -4.4452383e-08 -5.0321906e-09 -0.0065753095 0 190400 -0.0065753095 -0.0065753095 5.5610116e-10 5.0423964e-08 -4.3787834e-08 -4.9678262e-09 -0.0065753095 0 190500 -0.0065753095 -0.0065753095 5.4341482e-10 4.9674407e-08 -4.3139151e-08 -4.9050114e-09 -0.0065753095 0 190600 -0.0065753095 -0.0065753095 5.3103684e-10 4.8942674e-08 -4.2505887e-08 -4.8436762e-09 -0.0065753095 0 190700 -0.0065753095 -0.0065753095 5.1894409e-10 4.822823e-08 -4.188761e-08 -4.783788e-09 -0.0065753095 0 190800 -0.0065753096 -0.0065753096 5.0713385e-10 4.7530589e-08 -4.1283876e-08 -4.7253118e-09 -0.0065753096 0 190900 -0.0065753096 -0.0065753096 4.9560664e-10 4.684928e-08 -4.0694282e-08 -4.6681775e-09 -0.0065753096 0 191000 -0.0065753096 -0.0065753096 4.843498e-10 4.6183831e-08 -4.0118416e-08 -4.6123655e-09 -0.0065753096 0 191100 -0.0065753096 -0.0065753096 4.7335625e-10 4.5533804e-08 -3.9555907e-08 -4.5578288e-09 -0.0065753096 0 191200 -0.0065753096 -0.0065753096 4.6261629e-10 4.489875e-08 -3.9006363e-08 -4.5045376e-09 -0.0065753096 0 191300 -0.0065753096 -0.0065753096 4.5213532e-10 4.427827e-08 -3.8469424e-08 -4.4524405e-09 -0.0065753096 0 191400 -0.0065753096 -0.0065753096 4.4190226e-10 4.3671945e-08 -3.7944733e-08 -4.4015053e-09 -0.0065753096 0 191500 -0.0065753096 -0.0065753096 4.3190735e-10 4.3079381e-08 -3.7431954e-08 -4.3517044e-09 -0.0065753096 0 191600 -0.0065753096 -0.0065753096 4.2215047e-10 4.2500191e-08 -3.6930748e-08 -4.3029911e-09 -0.0065753096 0 191700 -0.0065753096 -0.0065753096 4.1261556e-10 4.1934001e-08 -3.6440799e-08 -4.2553561e-09 -0.0065753096 0 191800 -0.0065753096 -0.0065753096 4.0330493e-10 4.1380461e-08 -3.5961799e-08 -4.208747e-09 -0.0065753096 0 191900 -0.0065753096 -0.0065753096 3.9421836e-10 4.0839226e-08 -3.5493433e-08 -4.1631382e-09 -0.0065753096 0 192000 -0.0065753096 -0.0065753096 3.8534308e-10 4.0309952e-08 -3.5035418e-08 -4.1185056e-09 -0.0065753096 0 192100 -0.0065753096 -0.0065753096 3.7667969e-10 3.9792314e-08 -3.4587457e-08 -4.0748183e-09 -0.0065753096 0 192200 -0.0065753096 -0.0065753096 3.6820671e-10 3.9285976e-08 -3.4149304e-08 -4.0320518e-09 -0.0065753096 0 192300 -0.0065753096 -0.0065753096 3.5993631e-10 3.8790644e-08 -3.3720657e-08 -3.9901787e-09 -0.0065753096 0 192400 -0.0065753097 -0.0065753097 3.5186458e-10 3.8306034e-08 -3.3301273e-08 -3.9491668e-09 -0.0065753097 0 192500 -0.0065753097 -0.0065753097 3.4397417e-10 3.7831836e-08 -3.2890908e-08 -3.9090054e-09 -0.0065753097 0 192600 -0.0065753097 -0.0065753097 3.3626323e-10 3.7367773e-08 -3.2489317e-08 -3.8696658e-09 -0.0065753097 0 192700 -0.0065753097 -0.0065753097 3.2873718e-10 3.6913576e-08 -3.209624e-08 -3.8311242e-09 -0.0065753097 0 192800 -0.0065753097 -0.0065753097 3.2138682e-10 3.646898e-08 -3.1711477e-08 -3.7933422e-09 -0.0065753097 0 192895 -0.0065753097 -0.0065753097 3.1455534e-10 3.6055263e-08 -3.135344e-08 -3.7581572e-09 -0.0065753097 0 Loop time of 42.5682 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657530820981 -0.00657530968245 -0.0065753096825 Force two-norm initial, final = 5.93873e-06 2.36661e-07 Force max component initial, final = 4.90328e-06 5.30789e-08 Final line search alpha, max atom move = 1 5.30789e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.075 | 38.075 | 38.075 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75341 | 0.75341 | 0.75341 | 0.0 | 1.77 Output | 0.056646 | 0.056646 | 0.056646 | 0.0 | 0.13 Modify | 0.068168 | 0.068168 | 0.068168 | 0.0 | 0.16 Other | | 3.615 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192895 -0.0065750605 -0.0065750605 0.00032821512 -0.0010300707 0.001027576 0.00098714013 -0.0065750605 0 192900 -0.0065750606 -0.0065750606 0.00015909271 -0.00083201717 0.00070118485 0.00060811043 -0.0065750606 0 193000 -0.0065750607 -0.0065750607 2.9781772e-09 -1.9413377e-06 1.8103676e-06 1.3990459e-07 -0.0065750607 0 193100 -0.0065750608 -0.0065750608 3.3298657e-09 3.0508443e-07 -2.6148314e-07 -3.3611699e-08 -0.0065750608 0 193200 -0.0065750608 -0.0065750608 3.3436342e-09 3.0318285e-07 -2.6070072e-07 -3.2451225e-08 -0.0065750608 0 193300 -0.0065750609 -0.0065750609 3.3489596e-09 2.9537726e-07 -2.5392947e-07 -3.140091e-08 -0.0065750609 0 193400 -0.0065750609 -0.0065750609 3.3477771e-09 2.8779426e-07 -2.4735273e-07 -3.0398202e-08 -0.0065750609 0 193500 -0.006575061 -0.006575061 3.3407176e-09 2.8044342e-07 -2.4098115e-07 -2.9440122e-08 -0.006575061 0 193600 -0.006575061 -0.006575061 3.3283505e-09 2.7331723e-07 -2.3480784e-07 -2.8524332e-08 -0.006575061 0 193700 -0.006575061 -0.006575061 3.3112056e-09 2.6640833e-07 -2.2882613e-07 -2.7648586e-08 -0.006575061 0 193800 -0.0065750611 -0.0065750611 3.2897796e-09 2.5970966e-07 -2.2302953e-07 -2.6810792e-08 -0.0065750611 0 193900 -0.0065750611 -0.0065750611 3.264521e-09 2.5321437e-07 -2.1741183e-07 -2.6008983e-08 -0.0065750611 0 194000 -0.0065750611 -0.0065750611 3.235835e-09 2.4691584e-07 -2.1196702e-07 -2.5241315e-08 -0.0065750611 0 194100 -0.0065750612 -0.0065750612 3.204126e-09 2.4080769e-07 -2.066893e-07 -2.4506015e-08 -0.0065750612 0 194200 -0.0065750612 -0.0065750612 3.1697143e-09 2.3488373e-07 -2.0157312e-07 -2.3801473e-08 -0.0065750612 0 194300 -0.0065750612 -0.0065750612 3.132943e-09 2.2913799e-07 -1.9661305e-07 -2.3126108e-08 -0.0065750612 0 194400 -0.0065750613 -0.0065750613 3.0941045e-09 2.235647e-07 -1.9180392e-07 -2.2478462e-08 -0.0065750613 0 194500 -0.0065750613 -0.0065750613 3.053465e-09 2.1815829e-07 -1.8714073e-07 -2.1857165e-08 -0.0065750613 0 194600 -0.0065750613 -0.0065750613 3.0112768e-09 2.1291336e-07 -1.8261862e-07 -2.1260915e-08 -0.0065750613 0 194700 -0.0065750613 -0.0065750613 2.9677674e-09 2.0782472e-07 -1.7823292e-07 -2.0688496e-08 -0.0065750613 0 194800 -0.0065750614 -0.0065750614 2.923154e-09 2.0288732e-07 -1.7397915e-07 -2.0138709e-08 -0.0065750614 0 194900 -0.0065750614 -0.0065750614 2.8776136e-09 1.9809629e-07 -1.6985296e-07 -1.9610491e-08 -0.0065750614 0 195000 -0.0065750614 -0.0065750614 2.8313337e-09 1.9344694e-07 -1.6585015e-07 -1.9102795e-08 -0.0065750614 0 195100 -0.0065750614 -0.0065750614 2.7844533e-09 1.8893471e-07 -1.6196669e-07 -1.8614664e-08 -0.0065750614 0 195200 -0.0065750615 -0.0065750615 2.7371414e-09 1.8455523e-07 -1.5819865e-07 -1.8145154e-08 -0.0065750615 0 195300 -0.0065750615 -0.0065750615 2.6895146e-09 1.8030422e-07 -1.5454228e-07 -1.7693395e-08 -0.0065750615 0 195400 -0.0065750615 -0.0065750615 2.6416934e-09 1.7617758e-07 -1.5099393e-07 -1.725857e-08 -0.0065750615 0 195500 -0.0065750615 -0.0065750615 2.5937889e-09 1.7217136e-07 -1.475501e-07 -1.6839893e-08 -0.0065750615 0 195600 -0.0065750615 -0.0065750615 2.5458931e-09 1.682817e-07 -1.4420739e-07 -1.6436636e-08 -0.0065750615 0 195700 -0.0065750616 -0.0065750616 2.4981143e-09 1.6450492e-07 -1.4096251e-07 -1.604806e-08 -0.0065750616 0 195800 -0.0065750616 -0.0065750616 2.4505135e-09 1.608374e-07 -1.3781232e-07 -1.5673542e-08 -0.0065750616 0 195900 -0.0065750616 -0.0065750616 2.403162e-09 1.5727569e-07 -1.3475376e-07 -1.531244e-08 -0.0065750616 0 196000 -0.0065750616 -0.0065750616 2.3561319e-09 1.5381644e-07 -1.3178388e-07 -1.4964168e-08 -0.0065750616 0 196100 -0.0065750616 -0.0065750616 2.3094804e-09 1.504564e-07 -1.2889982e-07 -1.4628138e-08 -0.0065750616 0 196200 -0.0065750616 -0.0065750616 2.2632606e-09 1.4719245e-07 -1.2609884e-07 -1.4303822e-08 -0.0065750616 0 196300 -0.0065750617 -0.0065750617 2.2175186e-09 1.4402155e-07 -1.2337828e-07 -1.3990714e-08 -0.0065750617 0 196400 -0.0065750617 -0.0065750617 2.1722815e-09 1.4094077e-07 -1.2073557e-07 -1.3688348e-08 -0.0065750617 0 196500 -0.0065750617 -0.0065750617 2.1275962e-09 1.3794727e-07 -1.1816823e-07 -1.3396248e-08 -0.0065750617 0 196600 -0.0065750617 -0.0065750617 2.0835019e-09 1.3503834e-07 -1.1567387e-07 -1.3113967e-08 -0.0065750617 0 196700 -0.0065750617 -0.0065750617 2.0399999e-09 1.3221129e-07 -1.1325017e-07 -1.2841122e-08 -0.0065750617 0 196800 -0.0065750617 -0.0065750617 1.9971337e-09 1.2946359e-07 -1.1089489e-07 -1.2577297e-08 -0.0065750617 0 196900 -0.0065750618 -0.0065750618 1.9549165e-09 1.2679276e-07 -1.0860588e-07 -1.2322134e-08 -0.0065750618 0 197000 -0.0065750618 -0.0065750618 1.9133719e-09 1.2419639e-07 -1.0638103e-07 -1.2075246e-08 -0.0065750618 0 197100 -0.0065750618 -0.0065750618 1.8724998e-09 1.2167218e-07 -1.0421834e-07 -1.1836336e-08 -0.0065750618 0 197200 -0.0065750618 -0.0065750618 1.8323216e-09 1.1921787e-07 -1.0211585e-07 -1.1605057e-08 -0.0065750618 0 197300 -0.0065750618 -0.0065750618 1.7928298e-09 1.168313e-07 -1.0007169e-07 -1.1381119e-08 -0.0065750618 0 197400 -0.0065750618 -0.0065750618 1.7540605e-09 1.1451039e-07 -9.8084003e-08 -1.1164204e-08 -0.0065750618 0 197500 -0.0065750618 -0.0065750618 1.7159916e-09 1.1225308e-07 -9.6151052e-08 -1.0954051e-08 -0.0065750618 0 197600 -0.0065750619 -0.0065750619 1.6786354e-09 1.1005744e-07 -9.4271138e-08 -1.0750394e-08 -0.0065750619 0 197700 -0.0065750619 -0.0065750619 1.6419912e-09 1.0792155e-07 -9.2442601e-08 -1.0552977e-08 -0.0065750619 0 197800 -0.0065750619 -0.0065750619 1.606059e-09 1.0584359e-07 -9.0663858e-08 -1.0361556e-08 -0.0065750619 0 197900 -0.0065750619 -0.0065750619 1.5708355e-09 1.0382177e-07 -8.8933356e-08 -1.0175912e-08 -0.0065750619 0 198000 -0.0065750619 -0.0065750619 1.5363168e-09 1.0185439e-07 -8.7249627e-08 -9.9958152e-09 -0.0065750619 0 198100 -0.0065750619 -0.0065750619 1.5025049e-09 9.9939775e-08 -8.5611208e-08 -9.8210519e-09 -0.0065750619 0 198200 -0.0065750619 -0.0065750619 1.4693889e-09 9.8076312e-08 -8.4016717e-08 -9.6514279e-09 -0.0065750619 0 198300 -0.0065750619 -0.0065750619 1.4369639e-09 9.626246e-08 -8.2464822e-08 -9.4867462e-09 -0.0065750619 0 198400 -0.0065750619 -0.0065750619 1.4052203e-09 9.4496709e-08 -8.0954209e-08 -9.3268393e-09 -0.0065750619 0 198500 -0.006575062 -0.006575062 1.3741549e-09 9.2777592e-08 -7.9483614e-08 -9.1715131e-09 -0.006575062 0 198600 -0.006575062 -0.006575062 1.343758e-09 9.1103709e-08 -7.805182e-08 -9.0206153e-09 -0.006575062 0 198700 -0.006575062 -0.006575062 1.3140244e-09 8.9473704e-08 -7.6657663e-08 -8.8739676e-09 -0.006575062 0 198800 -0.006575062 -0.006575062 1.2849338e-09 8.788623e-08 -7.5299992e-08 -8.7314364e-09 -0.006575062 0 198900 -0.006575062 -0.006575062 1.2564846e-09 8.6340021e-08 -7.3977701e-08 -8.5928663e-09 -0.006575062 0 199000 -0.006575062 -0.006575062 1.228672e-09 8.4833859e-08 -7.2689736e-08 -8.4581063e-09 -0.006575062 0 199100 -0.006575062 -0.006575062 1.2014728e-09 8.3366516e-08 -7.1435052e-08 -8.327045e-09 -0.006575062 0 199200 -0.006575062 -0.006575062 1.1748885e-09 8.1936865e-08 -7.0212664e-08 -8.1995352e-09 -0.006575062 0 199300 -0.006575062 -0.006575062 1.1489068e-09 8.0543762e-08 -6.9021584e-08 -8.0754571e-09 -0.006575062 0 199400 -0.0065750621 -0.0065750621 1.1235118e-09 7.9186126e-08 -6.7860897e-08 -7.9546936e-09 -0.0065750621 0 199500 -0.0065750621 -0.0065750621 1.0986965e-09 7.7862919e-08 -6.6729691e-08 -7.8371381e-09 -0.0065750621 0 199600 -0.0065750621 -0.0065750621 1.0744475e-09 7.6573102e-08 -6.562709e-08 -7.7226694e-09 -0.0065750621 0 199700 -0.0065750621 -0.0065750621 1.0507558e-09 7.5315704e-08 -6.4552249e-08 -7.6111879e-09 -0.0065750621 0 199800 -0.0065750621 -0.0065750621 1.0276108e-09 7.4089761e-08 -6.3504342e-08 -7.5025875e-09 -0.0065750621 0 199900 -0.0065750621 -0.0065750621 1.0050028e-09 7.2894368e-08 -6.2482578e-08 -7.3967815e-09 -0.0065750621 0 200000 -0.0065750621 -0.0065750621 9.8291014e-10 7.1728604e-08 -6.1486192e-08 -7.2936813e-09 -0.0065750621 0 200100 -0.0065750621 -0.0065750621 9.6133634e-10 7.0591631e-08 -6.0514441e-08 -7.1931803e-09 -0.0065750621 0 200200 -0.0065750621 -0.0065750621 9.402634e-10 6.9482593e-08 -5.9566597e-08 -7.095206e-09 -0.0065750621 0 200300 -0.0065750621 -0.0065750621 9.1967647e-10 6.8400672e-08 -5.8641965e-08 -6.9996776e-09 -0.0065750621 0 200400 -0.0065750622 -0.0065750622 8.9957828e-10 6.7345108e-08 -5.7739866e-08 -6.9065079e-09 -0.0065750622 0 200500 -0.0065750622 -0.0065750622 8.7995142e-10 6.6315122e-08 -5.6859652e-08 -6.8156159e-09 -0.0065750622 0 200600 -0.0065750622 -0.0065750622 8.6077358e-10 6.5309966e-08 -5.6000695e-08 -6.7269503e-09 -0.0065750622 0 200700 -0.0065750622 -0.0065750622 8.420462e-10 6.4328944e-08 -5.5162367e-08 -6.6404388e-09 -0.0065750622 0 200800 -0.0065750622 -0.0065750622 8.2376983e-10 6.3371363e-08 -5.4344079e-08 -6.5559746e-09 -0.0065750622 0 200900 -0.0065750622 -0.0065750622 8.0591096e-10 6.2436534e-08 -5.3545268e-08 -6.4735335e-09 -0.0065750622 0 201000 -0.0065750622 -0.0065750622 7.8847717e-10 6.152383e-08 -5.2765364e-08 -6.3930349e-09 -0.0065750622 0 201100 -0.0065750622 -0.0065750622 7.714496e-10 6.0632606e-08 -5.2003825e-08 -6.3144321e-09 -0.0065750622 0 201200 -0.0065750622 -0.0065750622 7.5482238e-10 5.9762261e-08 -5.1260139e-08 -6.2376545e-09 -0.0065750622 0 201300 -0.0065750622 -0.0065750622 7.3858521e-10 5.89122e-08 -5.0533785e-08 -6.1626602e-09 -0.0065750622 0 201400 -0.0065750622 -0.0065750622 7.227291e-10 5.8081848e-08 -4.9824291e-08 -6.0893703e-09 -0.0065750622 0 201500 -0.0065750622 -0.0065750622 7.0724529e-10 5.7270658e-08 -4.913117e-08 -6.0177523e-09 -0.0065750622 0 201600 -0.0065750623 -0.0065750623 6.9212518e-10 5.6478088e-08 -4.8453956e-08 -5.9477565e-09 -0.0065750623 0 201700 -0.0065750623 -0.0065750623 6.773528e-10 5.5703609e-08 -4.7792222e-08 -5.8793285e-09 -0.0065750623 0 201800 -0.0065750623 -0.0065750623 6.6293035e-10 5.4946728e-08 -4.7145517e-08 -5.8124205e-09 -0.0065750623 0 201900 -0.0065750623 -0.0065750623 6.4884153e-10 5.4206952e-08 -4.6513434e-08 -5.7469932e-09 -0.0065750623 0 202000 -0.0065750623 -0.0065750623 6.350819e-10 5.3483796e-08 -4.5895551e-08 -5.6829993e-09 -0.0065750623 0 202100 -0.0065750623 -0.0065750623 6.2164591e-10 5.2776817e-08 -4.529149e-08 -5.6203889e-09 -0.0065750623 0 202200 -0.0065750623 -0.0065750623 6.0852437e-10 5.2085567e-08 -4.4700859e-08 -5.559135e-09 -0.0065750623 0 202300 -0.0065750623 -0.0065750623 5.9570679e-10 5.140961e-08 -4.4123293e-08 -5.4991964e-09 -0.0065750623 0 202400 -0.0065750623 -0.0065750623 5.8317987e-10 5.0748513e-08 -4.3558438e-08 -5.4405357e-09 -0.0065750623 0 202500 -0.0065750623 -0.0065750623 5.709478e-10 5.0101891e-08 -4.3005939e-08 -5.3831085e-09 -0.0065750623 0 202600 -0.0065750623 -0.0065750623 5.5900167e-10 4.9469343e-08 -4.2465458e-08 -5.3268806e-09 -0.0065750623 0 202700 -0.0065750623 -0.0065750623 5.4732568e-10 4.885048e-08 -4.1936677e-08 -5.2718261e-09 -0.0065750623 0 202800 -0.0065750624 -0.0065750624 5.3592385e-10 4.8244947e-08 -4.1419264e-08 -5.2179117e-09 -0.0065750624 0 202895 -0.0065750624 -0.0065750624 5.2533401e-10 4.7681695e-08 -4.0937985e-08 -5.1677078e-09 -0.0065750624 0 Loop time of 42.6426 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657506051776 -0.00657506235953 -0.0065750623596 Force two-norm initial, final = 4.69342e-06 2.73641e-07 Force max component initial, final = 2.71708e-06 6.13015e-08 Final line search alpha, max atom move = 1 6.13015e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.864 | 37.864 | 37.864 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1787 | 1.1787 | 1.1787 | 0.0 | 2.76 Output | 0.0035496 | 0.0035496 | 0.0035496 | 0.0 | 0.01 Modify | 0.092759 | 0.092759 | 0.092759 | 0.0 | 0.22 Other | | 3.503 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202895 -0.0065747961 -0.0065747961 0.00035130174 -0.0010169224 0.0010165428 0.0010542848 -0.0065747961 0 202900 -0.0065747962 -0.0065747962 0.00017029265 -0.00082665607 0.00068829125 0.00064924278 -0.0065747962 0 203000 -0.0065747963 -0.0065747963 4.4285547e-09 -1.8603807e-06 1.7316453e-06 1.4202103e-07 -0.0065747963 0 203100 -0.0065747964 -0.0065747964 4.8223459e-09 3.6392831e-07 -3.0818555e-07 -4.1275725e-08 -0.0065747964 0 203200 -0.0065747965 -0.0065747965 4.8115474e-09 3.604813e-07 -3.0616424e-07 -3.9882418e-08 -0.0065747965 0 203300 -0.0065747965 -0.0065747965 4.7918319e-09 3.5124247e-07 -2.982497e-07 -3.8617274e-08 -0.0065747965 0 203400 -0.0065747966 -0.0065747966 4.7654162e-09 3.4227032e-07 -2.9056543e-07 -3.7408633e-08 -0.0065747966 0 203500 -0.0065747966 -0.0065747966 4.7329999e-09 3.3357283e-07 -2.8312078e-07 -3.6253044e-08 -0.0065747966 0 203600 -0.0065747967 -0.0065747967 4.695222e-09 3.2514105e-07 -2.7590766e-07 -3.5147719e-08 -0.0065747967 0 203700 -0.0065747967 -0.0065747967 4.6526713e-09 3.1696631e-07 -2.6891825e-07 -3.4090048e-08 -0.0065747967 0 203800 -0.0065747967 -0.0065747967 4.6058831e-09 3.0904022e-07 -2.6214501e-07 -3.3077564e-08 -0.0065747967 0 203900 -0.0065747968 -0.0065747968 4.5553544e-09 3.0135465e-07 -2.5558064e-07 -3.2107946e-08 -0.0065747968 0 204000 -0.0065747968 -0.0065747968 4.5015503e-09 2.9390181e-07 -2.4921814e-07 -3.1179012e-08 -0.0065747968 0 204100 -0.0065747969 -0.0065747969 4.4448707e-09 2.8667408e-07 -2.4305075e-07 -3.0288716e-08 -0.0065747969 0 204200 -0.0065747969 -0.0065747969 4.3857155e-09 2.7966417e-07 -2.3707193e-07 -2.9435099e-08 -0.0065747969 0 204300 -0.0065747969 -0.0065747969 4.3244287e-09 2.7286502e-07 -2.312754e-07 -2.8616334e-08 -0.0065747969 0 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6.7338129e-08 -5.7086805e-08 -7.4629461e-09 -0.0065747982 0 211800 -0.0065747982 -0.0065747982 9.1042631e-10 6.643698e-08 -5.6326211e-08 -7.3794899e-09 -0.0065747982 0 211900 -0.0065747982 -0.0065747982 8.9183678e-10 6.5556069e-08 -5.5582699e-08 -7.29786e-09 -0.0065747982 0 212000 -0.0065747982 -0.0065747982 8.7368283e-10 6.4694849e-08 -5.4855804e-08 -7.217996e-09 -0.0065747982 0 212100 -0.0065747983 -0.0065747983 8.5595218e-10 6.3852783e-08 -5.4145072e-08 -7.1398547e-09 -0.0065747983 0 212200 -0.0065747983 -0.0065747983 8.386247e-10 6.3029319e-08 -5.3450049e-08 -7.0633956e-09 -0.0065747983 0 212300 -0.0065747983 -0.0065747983 8.2171135e-10 6.2223979e-08 -5.2770301e-08 -6.9885438e-09 -0.0065747983 0 212400 -0.0065747983 -0.0065747983 8.0518203e-10 6.1436235e-08 -5.2105419e-08 -6.9152706e-09 -0.0065747983 0 212500 -0.0065747983 -0.0065747983 7.8903876e-10 6.0665632e-08 -5.1454994e-08 -6.843522e-09 -0.0065747983 0 212600 -0.0065747983 -0.0065747983 7.7326611e-10 5.9911698e-08 -5.081863e-08 -6.7732702e-09 -0.0065747983 0 212700 -0.0065747983 -0.0065747983 7.5785521e-10 5.9173973e-08 -5.0195949e-08 -6.7044584e-09 -0.0065747983 0 212800 -0.0065747983 -0.0065747983 7.4279997e-10 5.8452033e-08 -4.9586574e-08 -6.6370587e-09 -0.0065747983 0 212895 -0.0065747983 -0.0065747983 7.288104e-10 5.7780411e-08 -4.9019678e-08 -6.5743013e-09 -0.0065747983 0 Loop time of 42.4049 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657479611277 -0.0065747983283 -0.00657479832839 Force two-norm initial, final = 4.76813e-06 3.07579e-07 Force max component initial, final = 2.78101e-06 6.80785e-08 Final line search alpha, max atom move = 1 6.80785e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.976 | 37.976 | 37.976 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88216 | 0.88216 | 0.88216 | 0.0 | 2.08 Output | 0.056532 | 0.056532 | 0.056532 | 0.0 | 0.13 Modify | 0.068374 | 0.068374 | 0.068374 | 0.0 | 0.16 Other | | 3.422 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212895 -0.0065745169 -0.0065745169 0.00037194153 -0.001002113 0.0010038236 0.001114114 -0.0065745169 0 212900 -0.006574517 -0.006574517 0.00018030763 -0.00081956279 0.00067461954 0.00068586614 -0.006574517 0 213000 -0.0065745172 -0.0065745172 6.1711939e-09 -1.7759418e-06 1.6517372e-06 1.4271818e-07 -0.0065745172 0 213100 -0.0065745172 -0.0065745172 6.5952473e-09 4.21703e-07 -3.5290841e-07 -4.900885e-08 -0.0065745172 0 213200 -0.0065745173 -0.0065745173 6.5502039e-09 4.1672465e-07 -3.4968654e-07 -4.7387499e-08 -0.0065745173 0 213300 -0.0065745174 -0.0065745174 6.4961764e-09 4.0607781e-07 -3.4067771e-07 -4.5911567e-08 -0.0065745174 0 213400 -0.0065745174 -0.0065745174 6.4356501e-09 3.9574126e-07 -3.3193363e-07 -4.4500684e-08 -0.0065745174 0 213500 -0.0065745175 -0.0065745175 6.3693987e-09 3.8572135e-07 -3.2346224e-07 -4.3150917e-08 -0.0065745175 0 213600 -0.0065745175 -0.0065745175 6.2980809e-09 3.7600773e-07 -3.1525438e-07 -4.1859115e-08 -0.0065745175 0 213700 -0.0065745176 -0.0065745176 6.2223319e-09 3.6659039e-07 -3.0730111e-07 -4.0622286e-08 -0.0065745176 0 213800 -0.0065745176 -0.0065745176 6.1427243e-09 3.5745962e-07 -2.9959383e-07 -3.9437615e-08 -0.0065745176 0 213900 -0.0065745177 -0.0065745177 6.0597927e-09 3.4860608e-07 -2.9212426e-07 -3.8302447e-08 -0.0065745177 0 214000 -0.0065745177 -0.0065745177 5.9740032e-09 3.4002071e-07 -2.848844e-07 -3.7214297e-08 -0.0065745177 0 214100 -0.0065745178 -0.0065745178 5.8857952e-09 3.3169477e-07 -2.7786656e-07 -3.6170816e-08 -0.0065745178 0 214200 -0.0065745178 -0.0065745178 5.7955757e-09 3.2361982e-07 -2.7106331e-07 -3.5169789e-08 -0.0065745178 0 214300 -0.0065745178 -0.0065745178 5.7037249e-09 3.1578771e-07 -2.6446744e-07 -3.4209091e-08 -0.0065745178 0 214400 -0.0065745179 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-0.0065745195 0 222700 -0.0065745195 -0.0065745195 9.9771362e-10 6.9480774e-08 -5.8260233e-08 -8.2274e-09 -0.0065745195 0 222800 -0.0065745195 -0.0065745195 9.7857049e-10 6.8645831e-08 -5.756384e-08 -8.1462795e-09 -0.0065745195 0 222895 -0.0065745195 -0.0065745195 9.6078993e-10 6.7869006e-08 -5.6915921e-08 -8.0707148e-09 -0.0065745195 0 Loop time of 42.5943 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657451692098 -0.00657451950135 -0.00657451950146 Force two-norm initial, final = 4.83117e-06 3.39732e-07 Force max component initial, final = 2.93889e-06 7.40276e-08 Final line search alpha, max atom move = 1 7.40276e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.891 | 37.891 | 37.891 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.088 | 1.088 | 1.088 | 0.0 | 2.55 Output | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.01 Modify | 0.088675 | 0.088675 | 0.088675 | 0.0 | 0.21 Other | | 3.523 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222895 -0.0065742248 -0.0065742248 0.00039017547 -0.00098579939 0.00098955438 0.0011667714 -0.0065742248 0 222900 -0.0065742249 -0.0065742249 0.00018915742 -0.00081086477 0.00066026502 0.00071807201 -0.0065742249 0 223000 -0.0065742251 -0.0065742251 8.1742847e-09 -1.6874697e-06 1.5700664e-06 1.4192612e-07 -0.0065742251 0 223100 -0.0065742251 -0.0065742251 8.6182299e-09 4.7933417e-07 -3.9654302e-07 -5.6936465e-08 -0.0065742251 0 223200 -0.0065742252 -0.0065742252 8.5311002e-09 4.7281814e-07 -3.9213834e-07 -5.5086494e-08 -0.0065742252 0 223300 -0.0065742253 -0.0065742253 8.4352437e-09 4.6076756e-07 -3.8206321e-07 -5.3398616e-08 -0.0065742253 0 223400 -0.0065742253 -0.0065742253 8.3334142e-09 4.4907091e-07 -3.7228648e-07 -5.1784191e-08 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-9.9349781e-09 -0.0065742277 0 232700 -0.0065742277 -0.0065742277 1.2696248e-09 7.9869178e-08 -6.6222555e-08 -9.837749e-09 -0.0065742277 0 232800 -0.0065742277 -0.0065742277 1.2459572e-09 7.8922135e-08 -6.5441772e-08 -9.742491e-09 -0.0065742277 0 232895 -0.0065742278 -0.0065742278 1.2239718e-09 7.8040971e-08 -6.47153e-08 -9.6537556e-09 -0.0065742278 0 Loop time of 42.6563 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657422481342 -0.00657422775587 -0.00657422775601 Force two-norm initial, final = 4.88235e-06 3.70331e-07 Force max component initial, final = 3.07786e-06 7.93836e-08 Final line search alpha, max atom move = 1 7.93836e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.013 | 38.013 | 38.013 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1625 | 1.1625 | 1.1625 | 0.0 | 2.73 Output | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.10 Modify | 0.031533 | 0.031533 | 0.031533 | 0.0 | 0.07 Other | | 3.405 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232895 -0.0065743914 -0.0065743914 -0.00029175516 -0.0017796221 0.00086437484 3.9981825e-05 -0.0065743914 0 232900 -0.0065743915 -0.0065743915 -0.00014181124 -0.0012396822 0.00073247802 8.1770481e-05 -0.0065743915 0 233000 -0.0065743916 -0.0065743916 8.9863574e-09 -2.401676e-06 2.4632851e-06 -3.4650028e-08 -0.0065743916 0 233100 -0.0065743917 -0.0065743917 9.8137532e-09 4.1950511e-07 -3.4153433e-07 -4.8529516e-08 -0.0065743917 0 233200 -0.0065743917 -0.0065743917 9.6534847e-09 4.158021e-07 -3.4014919e-07 -4.6692456e-08 -0.0065743917 0 233300 -0.0065743918 -0.0065743918 9.4874085e-09 4.0447391e-07 -3.3081675e-07 -4.5194937e-08 -0.0065743918 0 233400 -0.0065743918 -0.0065743918 9.3188582e-09 3.934859e-07 -3.2176471e-07 -4.3764618e-08 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-5.1591759e-08 -7.9978294e-09 -0.0065743933 0 242700 -0.0065743934 -0.0065743934 1.1206342e-09 6.2252096e-08 -5.096715e-08 -7.9230437e-09 -0.0065743934 0 242800 -0.0065743934 -0.0065743934 1.0982873e-09 6.1501709e-08 -5.0356975e-08 -7.8498722e-09 -0.0065743934 0 242895 -0.0065743934 -0.0065743934 1.0775713e-09 6.0804822e-08 -4.9790289e-08 -7.7818191e-09 -0.0065743934 0 Loop time of 42.8865 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657439136598 -0.00657439337419 -0.00657439337428 Force two-norm initial, final = 5.2718e-06 3.08386e-07 Force max component initial, final = 4.69462e-06 5.66269e-08 Final line search alpha, max atom move = 1 5.66269e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.04 | 38.04 | 38.04 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0438 | 1.0438 | 1.0438 | 0.0 | 2.43 Output | 0.023926 | 0.023926 | 0.023926 | 0.0 | 0.06 Modify | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.25 Other | | 3.669 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242895 -0.006574086 -0.006574086 0.00040798116 -0.0009617462 0.00095693951 0.0012287502 -0.006574086 0 242900 -0.0065740861 -0.0065740861 0.00019780004 -0.00079575934 0.0006326669 0.00075649257 -0.0065740861 0 243000 -0.0065740863 -0.0065740863 1.272271e-08 -1.5415672e-06 1.444797e-06 1.349383e-07 -0.0065740863 0 243100 -0.0065740863 -0.0065740863 1.3179438e-08 5.6480787e-07 -4.5657278e-07 -6.8696779e-08 -0.0065740863 0 243200 -0.0065740864 -0.0065740864 1.2983817e-08 5.5555794e-07 -4.5016541e-07 -6.6441079e-08 -0.0065740864 0 243300 -0.0065740865 -0.0065740865 1.2781168e-08 5.4102066e-07 -4.3829112e-07 -6.4386028e-08 -0.0065740865 0 243400 -0.0065740866 -0.0065740866 1.25747e-08 5.2691962e-07 -4.267761e-07 -6.2419419e-08 -0.0065740866 0 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-0.0065740888 0 252700 -0.0065740888 -0.0065740888 1.826277e-09 8.8041895e-08 -7.1273738e-08 -1.1289327e-08 -0.0065740888 0 252800 -0.0065740888 -0.0065740888 1.7934956e-09 8.6960995e-08 -7.0403471e-08 -1.1177037e-08 -0.0065740888 0 252895 -0.0065740889 -0.0065740889 1.7630542e-09 8.5955996e-08 -6.9594311e-08 -1.1072522e-08 -0.0065740889 0 Loop time of 42.9905 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657408602254 -0.00657408885737 -0.0065740888575 Force two-norm initial, final = 4.91125e-06 3.60283e-07 Force max component initial, final = 3.24137e-06 7.33026e-08 Final line search alpha, max atom move = 1 7.33026e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.901 | 38.901 | 38.901 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0113 | 1.0113 | 1.0113 | 0.0 | 2.35 Output | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.06 Modify | 0.031535 | 0.031535 | 0.031535 | 0.0 | 0.07 Other | | 3.023 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252895 -0.0065737735 -0.0065737735 0.0004194161 -0.00094222295 0.00093919141 0.0012612798 -0.0065737735 0 252900 -0.0065737736 -0.0065737736 0.00020335575 -0.00078331001 0.00061706398 0.00077631329 -0.0065737736 0 253000 -0.0065737737 -0.0065737737 1.5311204e-08 -1.4313089e-06 1.3494262e-06 1.278163e-07 -0.0065737737 0 253100 -0.0065737738 -0.0065737738 1.576536e-08 6.346893e-07 -5.0802898e-07 -7.9364245e-08 -0.0065737738 0 253200 -0.0065737739 -0.0065737739 1.5514273e-08 6.2373672e-07 -5.0035548e-07 -7.6838426e-08 -0.0065737739 0 253300 -0.006573774 -0.006573774 1.5256986e-08 6.0765623e-07 -4.8735609e-07 -7.452918e-08 -0.006573774 0 253400 -0.006573774 -0.006573774 1.4996913e-08 5.9205792e-07 -4.7474972e-07 -7.2317467e-08 -0.006573774 0 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3.7997327e-09 1.5207954e-07 -1.2171969e-07 -1.8960654e-08 -0.0065737763 0 260000 -0.0065737763 -0.0065737763 3.7241882e-09 1.4970483e-07 -1.198255e-07 -1.8706769e-08 -0.0065737763 0 260100 -0.0065737763 -0.0065737763 3.6504912e-09 1.4738884e-07 -1.1797819e-07 -1.845918e-08 -0.0065737763 0 260200 -0.0065737764 -0.0065737764 3.5785812e-09 1.4512984e-07 -1.1617641e-07 -1.821769e-08 -0.0065737764 0 260300 -0.0065737764 -0.0065737764 3.5084135e-09 1.4292618e-07 -1.1441883e-07 -1.7982111e-08 -0.0065737764 0 260400 -0.0065737764 -0.0065737764 3.4399465e-09 1.4077622e-07 -1.1270413e-07 -1.7752248e-08 -0.0065737764 0 260500 -0.0065737764 -0.0065737764 3.3731446e-09 1.3867845e-07 -1.1103108e-07 -1.7527932e-08 -0.0065737764 0 260600 -0.0065737764 -0.0065737764 3.3079472e-09 1.3663131e-07 -1.0939848e-07 -1.7308985e-08 -0.0065737764 0 260700 -0.0065737764 -0.0065737764 3.2443189e-09 1.3463335e-07 -1.0780515e-07 -1.7095246e-08 -0.0065737764 0 260800 -0.0065737765 -0.0065737765 3.1822321e-09 1.3268318e-07 -1.0624994e-07 -1.6886547e-08 -0.0065737765 0 260900 -0.0065737765 -0.0065737765 3.121629e-09 1.3077938e-07 -1.0473174e-07 -1.668275e-08 -0.0065737765 0 261000 -0.0065737765 -0.0065737765 3.0624766e-09 1.2892066e-07 -1.0324953e-07 -1.6483697e-08 -0.0065737765 0 261100 -0.0065737765 -0.0065737765 3.0047423e-09 1.2710571e-07 -1.0180225e-07 -1.6289233e-08 -0.0065737765 0 261200 -0.0065737765 -0.0065737765 2.9483864e-09 1.253333e-07 -1.0038891e-07 -1.6099232e-08 -0.0065737765 0 261300 -0.0065737766 -0.0065737766 2.8933677e-09 1.236022e-07 -9.9008536e-08 -1.5913558e-08 -0.0065737766 0 261400 -0.0065737766 -0.0065737766 2.8396528e-09 1.2191126e-07 -9.7660199e-08 -1.57321e-08 -0.0065737766 0 261500 -0.0065737766 -0.0065737766 2.7872075e-09 1.2025932e-07 -9.634299e-08 -1.555471e-08 -0.0065737766 0 261600 -0.0065737766 -0.0065737766 2.736002e-09 1.1864531e-07 -9.5056024e-08 -1.5381277e-08 -0.0065737766 0 261700 -0.0065737766 -0.0065737766 2.6860049e-09 1.1706814e-07 -9.3798451e-08 -1.5211671e-08 -0.0065737766 0 261800 -0.0065737766 -0.0065737766 2.6371778e-09 1.1552679e-07 -9.2569457e-08 -1.5045802e-08 -0.0065737766 0 261900 -0.0065737767 -0.0065737767 2.5894986e-09 1.1402027e-07 -9.1368224e-08 -1.4883553e-08 -0.0065737767 0 262000 -0.0065737767 -0.0065737767 2.5429234e-09 1.1254759e-07 -9.0193998e-08 -1.4724823e-08 -0.0065737767 0 262100 -0.0065737767 -0.0065737767 2.4974422e-09 1.1110783e-07 -8.9046004e-08 -1.4569498e-08 -0.0065737767 0 262200 -0.0065737767 -0.0065737767 2.4530043e-09 1.0970005e-07 -8.7923541e-08 -1.4417501e-08 -0.0065737767 0 262300 -0.0065737767 -0.0065737767 2.409599e-09 1.083234e-07 -8.6825883e-08 -1.4268721e-08 -0.0065737767 0 262400 -0.0065737767 -0.0065737767 2.3671925e-09 1.0697701e-07 -8.5752353e-08 -1.4123078e-08 -0.0065737767 0 262500 -0.0065737768 -0.0065737768 2.3257585e-09 1.0566004e-07 -8.4702286e-08 -1.3980481e-08 -0.0065737768 0 262600 -0.0065737768 -0.0065737768 2.2852737e-09 1.0437171e-07 -8.3675057e-08 -1.3840833e-08 -0.0065737768 0 262700 -0.0065737768 -0.0065737768 2.2457138e-09 1.0311122e-07 -8.2670012e-08 -1.370407e-08 -0.0065737768 0 262800 -0.0065737768 -0.0065737768 2.2070505e-09 1.0187783e-07 -8.1686574e-08 -1.35701e-08 -0.0065737768 0 262895 -0.0065737768 -0.0065737768 2.1711352e-09 1.0073053e-07 -8.0771776e-08 -1.3445348e-08 -0.0065737768 0 Loop time of 42.7943 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657377346704 -0.00657377682501 -0.00657377682517 Force two-norm initial, final = 4.93007e-06 3.99813e-07 Force max component initial, final = 3.32727e-06 8.23703e-08 Final line search alpha, max atom move = 1 8.23703e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.99 | 38.99 | 38.99 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90013 | 0.90013 | 0.90013 | 0.0 | 2.10 Output | 0.0035667 | 0.0035667 | 0.0035667 | 0.0 | 0.01 Modify | 0.03169 | 0.03169 | 0.03169 | 0.0 | 0.07 Other | | 2.869 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262895 -0.0065734552 -0.0065734552 0.00042855149 -0.00092129572 0.00091993158 0.0012870186 -0.0065734552 0 262900 -0.0065734553 -0.0065734553 0.00020779721 -0.00076936603 0.00060079441 0.00079196323 -0.0065734553 0 263000 -0.0065734554 -0.0065734554 1.7957914e-08 -1.3309334e-06 1.2632377e-06 1.2156936e-07 -0.0065734554 0 263100 -0.0065734555 -0.0065734555 1.8397514e-08 6.9118873e-07 -5.4786199e-07 -8.8134192e-08 -0.0065734555 0 263200 -0.0065734556 -0.0065734556 1.8083188e-08 6.787795e-07 -5.3914071e-07 -8.5389226e-08 -0.0065734556 0 263300 -0.0065734557 -0.0065734557 1.7764005e-08 6.6140524e-07 -5.2523918e-07 -8.2874048e-08 -0.0065734557 0 263400 -0.0065734558 -0.0065734558 1.7443518e-08 6.4455309e-07 -5.1175879e-07 -8.0463749e-08 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-9.2534823e-08 -1.5967335e-08 -0.0065734589 0 272700 -0.0065734589 -0.0065734589 2.6217838e-09 1.1512544e-07 -9.144702e-08 -1.5813066e-08 -0.0065734589 0 272800 -0.0065734589 -0.0065734589 2.5776541e-09 1.1377723e-07 -9.0382364e-08 -1.5661907e-08 -0.0065734589 0 272895 -0.0065734589 -0.0065734589 2.5366434e-09 1.1252287e-07 -8.9391817e-08 -1.552112e-08 -0.0065734589 0 Loop time of 45.2037 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657345517017 -0.00657345893466 -0.00657345893485 Force two-norm initial, final = 4.93152e-06 4.32303e-07 Force max component initial, final = 3.39525e-06 8.84203e-08 Final line search alpha, max atom move = 1 8.84203e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.937 | 39.937 | 39.937 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4137 | 1.4137 | 1.4137 | 0.0 | 3.13 Output | 0.024129 | 0.024129 | 0.024129 | 0.0 | 0.05 Modify | 0.065097 | 0.065097 | 0.065097 | 0.0 | 0.14 Other | | 3.764 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272895 -0.0065731327 -0.0065731327 0.00043552635 -0.00089925626 0.00089944877 0.0013063865 -0.0065731327 0 272900 -0.0065731328 -0.0065731328 0.00021119163 -0.00075417213 0.0005840456 0.00080370143 -0.0065731328 0 273000 -0.0065731329 -0.0065731329 2.0681687e-08 -1.2336988e-06 1.1805676e-06 1.1517627e-07 -0.0065731329 0 273100 -0.006573133 -0.006573133 2.1098301e-08 7.4162765e-07 -5.8225801e-07 -9.6074735e-08 -0.006573133 0 273200 -0.0065731331 -0.0065731331 2.0716603e-08 7.2787751e-07 -5.7259435e-07 -9.3133357e-08 -0.0065731331 0 273300 -0.0065731332 -0.0065731332 2.0331642e-08 7.0932954e-07 -5.5790129e-07 -9.0433325e-08 -0.0065731332 0 273400 -0.0065731333 -0.0065731333 1.99471e-08 6.9134032e-07 -5.4365437e-07 -8.7844641e-08 -0.0065731333 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-1.9631941e-08 -0.0065731365 0 281800 -0.0065731365 -0.0065731365 3.4967871e-09 1.4023173e-07 -1.1031445e-07 -1.9426926e-08 -0.0065731365 0 281900 -0.0065731366 -0.0065731366 3.4356861e-09 1.3846889e-07 -1.0893553e-07 -1.9226304e-08 -0.0065731366 0 282000 -0.0065731366 -0.0065731366 3.3760076e-09 1.3674512e-07 -1.0758716e-07 -1.9029934e-08 -0.0065731366 0 282100 -0.0065731366 -0.0065731366 3.3177055e-09 1.3505934e-07 -1.0626852e-07 -1.8837707e-08 -0.0065731366 0 282200 -0.0065731366 -0.0065731366 3.2607507e-09 1.3341051e-07 -1.0497877e-07 -1.864949e-08 -0.0065731366 0 282300 -0.0065731366 -0.0065731366 3.2051067e-09 1.3179762e-07 -1.0371711e-07 -1.8465181e-08 -0.0065731366 0 282400 -0.0065731367 -0.0065731367 3.1507299e-09 1.3021966e-07 -1.024828e-07 -1.8284665e-08 -0.0065731367 0 282500 -0.0065731367 -0.0065731367 3.0975963e-09 1.286757e-07 -1.0127506e-07 -1.810785e-08 -0.0065731367 0 282600 -0.0065731367 -0.0065731367 3.0456693e-09 1.2716482e-07 -1.0009318e-07 -1.7934624e-08 -0.0065731367 0 282700 -0.0065731367 -0.0065731367 2.9949255e-09 1.2568611e-07 -9.8936457e-08 -1.7764873e-08 -0.0065731367 0 282800 -0.0065731368 -0.0065731368 2.9453048e-09 1.2423868e-07 -9.7804224e-08 -1.759854e-08 -0.0065731368 0 282895 -0.0065731368 -0.0065731368 2.8992144e-09 1.2289186e-07 -9.6750658e-08 -1.7443562e-08 -0.0065731368 0 Loop time of 45.6015 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657313266584 -0.00657313677505 -0.00657313677526 Force two-norm initial, final = 4.91857e-06 4.60207e-07 Force max component initial, final = 3.44643e-06 9.29092e-08 Final line search alpha, max atom move = 1 9.29092e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.734 | 40.734 | 40.734 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2591 | 1.2591 | 1.2591 | 0.0 | 2.76 Output | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.05 Modify | 0.19852 | 0.19852 | 0.19852 | 0.0 | 0.44 Other | | 3.386 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282895 -0.0065728075 -0.0065728075 0.00044043771 -0.00087625628 0.00087789008 0.0013196793 -0.0065728075 0 282900 -0.0065728075 -0.0065728075 0.00021358589 -0.00073786213 0.00056690869 0.00081171111 -0.0065728075 0 283000 -0.0065728077 -0.0065728077 2.3445266e-08 -1.1386958e-06 1.1005263e-06 1.0850527e-07 -0.0065728077 0 283100 -0.0065728078 -0.0065728078 2.3832005e-08 7.8729455e-07 -6.1242114e-07 -1.0337739e-07 -0.0065728078 0 283200 -0.0065728079 -0.0065728079 2.3380512e-08 7.7230712e-07 -6.019067e-07 -1.0025889e-07 -0.0065728079 0 283300 -0.006572808 -0.006572808 2.2927565e-08 7.526924e-07 -5.8651804e-07 -9.7391666e-08 -0.006572808 0 283400 -0.0065728081 -0.0065728081 2.247693e-08 7.3366992e-07 -5.7159762e-07 -9.4641516e-08 -0.0065728081 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-1.1897191e-07 -2.1620443e-08 -0.0065728116 0 291800 -0.0065728116 -0.0065728116 3.929035e-09 1.5067592e-07 -1.1749014e-07 -2.1398667e-08 -0.0065728116 0 291900 -0.0065728116 -0.0065728116 3.8612028e-09 1.4880654e-07 -1.1604131e-07 -2.1181623e-08 -0.0065728116 0 292000 -0.0065728117 -0.0065728117 3.7949464e-09 1.4697848e-07 -1.1462448e-07 -2.0969154e-08 -0.0065728117 0 292100 -0.0065728117 -0.0065728117 3.7302212e-09 1.4519057e-07 -1.1323877e-07 -2.0761136e-08 -0.0065728117 0 292200 -0.0065728117 -0.0065728117 3.6669906e-09 1.4344173e-07 -1.1188332e-07 -2.0557444e-08 -0.0065728117 0 292300 -0.0065728117 -0.0065728117 3.6052088e-09 1.4173086e-07 -1.1055729e-07 -2.0357952e-08 -0.0065728117 0 292400 -0.0065728117 -0.0065728117 3.5448386e-09 1.4005695e-07 -1.0925989e-07 -2.0162541e-08 -0.0065728117 0 292500 -0.0065728118 -0.0065728118 3.4858404e-09 1.3841896e-07 -1.0799033e-07 -1.9971114e-08 -0.0065728118 0 292600 -0.0065728118 -0.0065728118 3.4281843e-09 1.3681594e-07 -1.0674785e-07 -1.9783535e-08 -0.0065728118 0 292700 -0.0065728118 -0.0065728118 3.3718221e-09 1.3524692e-07 -1.0553173e-07 -1.9599724e-08 -0.0065728118 0 292800 -0.0065728118 -0.0065728118 3.3167305e-09 1.33711e-07 -1.0434123e-07 -1.941957e-08 -0.0065728118 0 292895 -0.0065728119 -0.0065728119 3.2655423e-09 1.3228171e-07 -1.0323337e-07 -1.9251709e-08 -0.0065728119 0 Loop time of 45.4149 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657280745701 -0.00657281186558 -0.00657281186582 Force two-norm initial, final = 4.89219e-06 4.84666e-07 Force max component initial, final = 3.48159e-06 9.6397e-08 Final line search alpha, max atom move = 1 9.6397e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.887 | 40.887 | 40.887 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81299 | 0.81299 | 0.81299 | 0.0 | 1.79 Output | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.01 Modify | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.23 Other | | 3.606 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292895 -0.006572481 -0.006572481 0.00044337455 -0.00085240805 0.00085536415 0.0013271675 -0.006572481 0 292900 -0.0065724811 -0.0065724811 0.00021502292 -0.00072053898 0.00054944781 0.00081615993 -0.0065724811 0 293000 -0.0065724813 -0.0065724813 2.620539e-08 -1.0460596e-06 1.0230761e-06 1.0159963e-07 -0.0065724813 0 293100 -0.0065724814 -0.0065724814 2.6556538e-08 8.283586e-07 -6.3863105e-07 -1.1005794e-07 -0.0065724814 0 293200 -0.0065724815 -0.0065724815 2.6034206e-08 8.1224186e-07 -6.2735736e-07 -1.0678188e-07 -0.0065724815 0 293300 -0.0065724816 -0.0065724816 2.5512361e-08 7.9167066e-07 -6.1136813e-07 -1.0376545e-07 -0.0065724816 0 293400 -0.0065724817 -0.0065724817 2.4994866e-08 7.7172179e-07 -5.9586622e-07 -1.0087098e-07 -0.0065724817 0 293500 -0.0065724818 -0.0065724818 2.448237e-08 7.5238877e-07 -5.8084982e-07 -9.8091834e-08 -0.0065724818 0 293600 -0.0065724818 -0.0065724818 2.397541e-08 7.3365118e-07 -5.6630246e-07 -9.5422493e-08 -0.0065724818 0 293700 -0.0065724819 -0.0065724819 2.3474472e-08 7.1548925e-07 -5.5220813e-07 -9.2857707e-08 -0.0065724819 0 293800 -0.006572482 -0.006572482 2.2980007e-08 6.9788398e-07 -5.3855146e-07 -9.0392508e-08 -0.006572482 0 293900 -0.0065724821 -0.0065724821 2.2492358e-08 6.8081691e-07 -5.2531759e-07 -8.8022245e-08 -0.0065724821 0 294000 -0.0065724822 -0.0065724822 2.2011851e-08 6.6427027e-07 -5.1249224e-07 -8.5742474e-08 -0.0065724822 0 294100 -0.0065724822 -0.0065724822 2.1538768e-08 6.4822693e-07 -5.0006162e-07 -8.3549001e-08 -0.0065724822 0 294200 -0.0065724823 -0.0065724823 2.107332e-08 6.3267029e-07 -4.8801245e-07 -8.1437877e-08 -0.0065724823 0 294300 -0.0065724824 -0.0065724824 2.0615714e-08 6.1758436e-07 -4.763319e-07 -7.940532e-08 -0.0065724824 0 294400 -0.0065724825 -0.0065724825 2.0166082e-08 6.0295368e-07 -4.6500762e-07 -7.744781e-08 -0.0065724825 0 294500 -0.0065724825 -0.0065724825 1.972456e-08 5.8876334e-07 -4.5402769e-07 -7.5561963e-08 -0.0065724825 0 294600 -0.0065724826 -0.0065724826 1.9291235e-08 5.7499892e-07 -4.4338064e-07 -7.3744573e-08 -0.0065724826 0 294700 -0.0065724826 -0.0065724826 1.8866178e-08 5.616465e-07 -4.3305534e-07 -7.1992627e-08 -0.0065724826 0 294800 -0.0065724827 -0.0065724827 1.8449418e-08 5.4869264e-07 -4.2304114e-07 -7.0303245e-08 -0.0065724827 0 294900 -0.0065724828 -0.0065724828 1.8040986e-08 5.3612435e-07 -4.1332769e-07 -6.8673701e-08 -0.0065724828 0 295000 -0.0065724828 -0.0065724828 1.7640869e-08 5.239291e-07 -4.0390507e-07 -6.7101417e-08 -0.0065724828 0 295100 -0.0065724829 -0.0065724829 1.7249064e-08 5.1209475e-07 -3.9476365e-07 -6.5583913e-08 -0.0065724829 0 295200 -0.0065724829 -0.0065724829 1.6865524e-08 5.0060964e-07 -3.8589418e-07 -6.4118884e-08 -0.0065724829 0 295300 -0.006572483 -0.006572483 1.6490208e-08 4.8946242e-07 -3.7728772e-07 -6.2704085e-08 -0.006572483 0 295400 -0.0065724831 -0.0065724831 1.6123046e-08 4.786422e-07 -3.6893563e-07 -6.1337429e-08 -0.0065724831 0 295500 -0.0065724831 -0.0065724831 1.5763978e-08 4.6813843e-07 -3.608296e-07 -6.0016893e-08 -0.0065724831 0 295600 -0.0065724832 -0.0065724832 1.5412909e-08 4.579409e-07 -3.5296159e-07 -5.8740586e-08 -0.0065724832 0 295700 -0.0065724832 -0.0065724832 1.5069752e-08 4.4803978e-07 -3.4532383e-07 -5.7506689e-08 -0.0065724832 0 295800 -0.0065724833 -0.0065724833 1.4734409e-08 4.3842553e-07 -3.3790883e-07 -5.6313471e-08 -0.0065724833 0 295900 -0.0065724833 -0.0065724833 1.4406775e-08 4.2908897e-07 -3.3070937e-07 -5.5159276e-08 -0.0065724833 0 296000 -0.0065724834 -0.0065724834 1.4086741e-08 4.2002123e-07 -3.2371847e-07 -5.4042539e-08 -0.0065724834 0 296100 -0.0065724834 -0.0065724834 1.3774179e-08 4.1121371e-07 -3.1692939e-07 -5.2961783e-08 -0.0065724834 0 296200 -0.0065724835 -0.0065724835 1.3468981e-08 4.0265812e-07 -3.1033561e-07 -5.1915562e-08 -0.0065724835 0 296300 -0.0065724835 -0.0065724835 1.3171019e-08 3.9434645e-07 -3.0393087e-07 -5.0902529e-08 -0.0065724835 0 296400 -0.0065724835 -0.0065724835 1.2880153e-08 3.8627093e-07 -2.9770907e-07 -4.99214e-08 -0.0065724835 0 296500 -0.0065724836 -0.0065724836 1.2596275e-08 3.784241e-07 -2.9166436e-07 -4.8970917e-08 -0.0065724836 0 296600 -0.0065724836 -0.0065724836 1.2319234e-08 3.707987e-07 -2.8579109e-07 -4.8049903e-08 -0.0065724836 0 296700 -0.0065724837 -0.0065724837 1.20489e-08 3.6338776e-07 -2.800838e-07 -4.715726e-08 -0.0065724837 0 296800 -0.0065724837 -0.0065724837 1.1785151e-08 3.5618449e-07 -2.7453718e-07 -4.6291858e-08 -0.0065724837 0 296900 -0.0065724838 -0.0065724838 1.1527848e-08 3.4918237e-07 -2.6914612e-07 -4.5452707e-08 -0.0065724838 0 297000 -0.0065724838 -0.0065724838 1.127685e-08 3.4237509e-07 -2.6390572e-07 -4.4638814e-08 -0.0065724838 0 297100 -0.0065724838 -0.0065724838 1.1032019e-08 3.3575653e-07 -2.5881122e-07 -4.3849249e-08 -0.0065724838 0 297200 -0.0065724839 -0.0065724839 1.079324e-08 3.293208e-07 -2.53858e-07 -4.3083082e-08 -0.0065724839 0 297300 -0.0065724839 -0.0065724839 1.0560361e-08 3.2306216e-07 -2.490416e-07 -4.233948e-08 -0.0065724839 0 297400 -0.006572484 -0.006572484 1.0333247e-08 3.1697513e-07 -2.4435775e-07 -4.1617636e-08 -0.006572484 0 297500 -0.006572484 -0.006572484 1.011178e-08 3.1105434e-07 -2.3980228e-07 -4.0916722e-08 -0.006572484 0 297600 -0.006572484 -0.006572484 9.8958191e-09 3.0529466e-07 -2.353712e-07 -4.0236002e-08 -0.006572484 0 297700 -0.0065724841 -0.0065724841 9.6852481e-09 2.9969108e-07 -2.310606e-07 -3.9574741e-08 -0.0065724841 0 297800 -0.0065724841 -0.0065724841 9.4799264e-09 2.9423879e-07 -2.2686675e-07 -3.8932264e-08 -0.0065724841 0 297900 -0.0065724841 -0.0065724841 9.2797346e-09 2.8893311e-07 -2.2278601e-07 -3.8307902e-08 -0.0065724841 0 298000 -0.0065724842 -0.0065724842 9.0845486e-09 2.8376954e-07 -2.1881489e-07 -3.7701001e-08 -0.0065724842 0 298100 -0.0065724842 -0.0065724842 8.8942412e-09 2.7874371e-07 -2.1495e-07 -3.7110986e-08 -0.0065724842 0 298200 -0.0065724843 -0.0065724843 8.7086964e-09 2.738514e-07 -2.1118807e-07 -3.653724e-08 -0.0065724843 0 298300 -0.0065724843 -0.0065724843 8.5277965e-09 2.6908852e-07 -2.0752591e-07 -3.5979217e-08 -0.0065724843 0 298400 -0.0065724843 -0.0065724843 8.3514283e-09 2.6445114e-07 -2.039605e-07 -3.543636e-08 -0.0065724843 0 298500 -0.0065724844 -0.0065724844 8.1794669e-09 2.5993542e-07 -2.0048884e-07 -3.4908175e-08 -0.0065724844 0 298600 -0.0065724844 -0.0065724844 8.0118128e-09 2.5553768e-07 -1.9710809e-07 -3.439415e-08 -0.0065724844 0 298700 -0.0065724844 -0.0065724844 7.8483494e-09 2.5125433e-07 -1.9381547e-07 -3.3893817e-08 -0.0065724844 0 298800 -0.0065724845 -0.0065724845 7.6889682e-09 2.4708193e-07 -1.906083e-07 -3.3406718e-08 -0.0065724845 0 298900 -0.0065724845 -0.0065724845 7.533569e-09 2.4301712e-07 -1.8748401e-07 -3.2932399e-08 -0.0065724845 0 299000 -0.0065724845 -0.0065724845 7.3820488e-09 2.3905666e-07 -1.8444007e-07 -3.2470439e-08 -0.0065724845 0 299100 -0.0065724846 -0.0065724846 7.2343082e-09 2.3519743e-07 -1.8147408e-07 -3.2020434e-08 -0.0065724846 0 299200 -0.0065724846 -0.0065724846 7.0902453e-09 2.314364e-07 -1.7858366e-07 -3.1581999e-08 -0.0065724846 0 299300 -0.0065724846 -0.0065724846 6.9497607e-09 2.2777062e-07 -1.7576659e-07 -3.115475e-08 -0.0065724846 0 299400 -0.0065724847 -0.0065724847 6.8127649e-09 2.2419726e-07 -1.7302064e-07 -3.0738325e-08 -0.0065724847 0 299500 -0.0065724847 -0.0065724847 6.6791592e-09 2.2071358e-07 -1.7034371e-07 -3.0332387e-08 -0.0065724847 0 299600 -0.0065724847 -0.0065724847 6.5488755e-09 2.1731692e-07 -1.6773372e-07 -2.9936575e-08 -0.0065724847 0 299700 -0.0065724848 -0.0065724848 6.4217953e-09 2.1400468e-07 -1.6518871e-07 -2.9550587e-08 -0.0065724848 0 299800 -0.0065724848 -0.0065724848 6.2978556e-09 2.1077441e-07 -1.6270673e-07 -2.9174109e-08 -0.0065724848 0 299900 -0.0065724848 -0.0065724848 6.176964e-09 2.0762366e-07 -1.6028594e-07 -2.8806831e-08 -0.0065724848 0 300000 -0.0065724848 -0.0065724848 6.0590465e-09 2.0455012e-07 -1.5792452e-07 -2.8448465e-08 -0.0065724848 0 300100 -0.0065724849 -0.0065724849 5.9440118e-09 2.0155153e-07 -1.5562075e-07 -2.8098752e-08 -0.0065724849 0 300200 -0.0065724849 -0.0065724849 5.8317909e-09 1.9862569e-07 -1.5337292e-07 -2.7757405e-08 -0.0065724849 0 300300 -0.0065724849 -0.0065724849 5.7223167e-09 1.9577049e-07 -1.5117938e-07 -2.7424158e-08 -0.0065724849 0 300400 -0.006572485 -0.006572485 5.6154894e-09 1.9298387e-07 -1.4903861e-07 -2.7098792e-08 -0.006572485 0 300500 -0.006572485 -0.006572485 5.511265e-09 1.9026385e-07 -1.4694901e-07 -2.678105e-08 -0.006572485 0 300600 -0.006572485 -0.006572485 5.4095575e-09 1.8760852e-07 -1.4490916e-07 -2.6470693e-08 -0.006572485 0 300700 -0.0065724851 -0.0065724851 5.3103053e-09 1.8501599e-07 -1.4291756e-07 -2.6167508e-08 -0.0065724851 0 300800 -0.0065724851 -0.0065724851 5.2134502e-09 1.8248447e-07 -1.4097287e-07 -2.5871256e-08 -0.0065724851 0 300900 -0.0065724851 -0.0065724851 5.1189082e-09 1.8001221e-07 -1.3907371e-07 -2.5581779e-08 -0.0065724851 0 301000 -0.0065724851 -0.0065724851 5.0266369e-09 1.7759754e-07 -1.372188e-07 -2.5298822e-08 -0.0065724851 0 301100 -0.0065724852 -0.0065724852 4.9365616e-09 1.7523879e-07 -1.3540687e-07 -2.5022233e-08 -0.0065724852 0 301200 -0.0065724852 -0.0065724852 4.8486359e-09 1.7293438e-07 -1.3363669e-07 -2.4751784e-08 -0.0065724852 0 301300 -0.0065724852 -0.0065724852 4.7627896e-09 1.7068278e-07 -1.3190709e-07 -2.4487327e-08 -0.0065724852 0 301400 -0.0065724853 -0.0065724853 4.6789752e-09 1.684825e-07 -1.302169e-07 -2.4228674e-08 -0.0065724853 0 301500 -0.0065724853 -0.0065724853 4.5971238e-09 1.6633208e-07 -1.2856504e-07 -2.3975668e-08 -0.0065724853 0 301600 -0.0065724853 -0.0065724853 4.5171951e-09 1.6423013e-07 -1.2695041e-07 -2.3728133e-08 -0.0065724853 0 301700 -0.0065724853 -0.0065724853 4.4391484e-09 1.6217532e-07 -1.2537197e-07 -2.3485908e-08 -0.0065724853 0 301800 -0.0065724854 -0.0065724854 4.3629141e-09 1.601663e-07 -1.2382871e-07 -2.3248848e-08 -0.0065724854 0 301900 -0.0065724854 -0.0065724854 4.2884456e-09 1.5820179e-07 -1.2231965e-07 -2.3016808e-08 -0.0065724854 0 302000 -0.0065724854 -0.0065724854 4.2157117e-09 1.5628062e-07 -1.2084384e-07 -2.2789645e-08 -0.0065724854 0 302100 -0.0065724854 -0.0065724854 4.1446389e-09 1.5440152e-07 -1.1940038e-07 -2.2567229e-08 -0.0065724854 0 302200 -0.0065724855 -0.0065724855 4.07521e-09 1.5256337e-07 -1.1798833e-07 -2.2349404e-08 -0.0065724855 0 302300 -0.0065724855 -0.0065724855 4.0073726e-09 1.5076505e-07 -1.1660688e-07 -2.2136055e-08 -0.0065724855 0 302400 -0.0065724855 -0.0065724855 3.9410719e-09 1.4900545e-07 -1.1525517e-07 -2.1927064e-08 -0.0065724855 0 302500 -0.0065724856 -0.0065724856 3.8762769e-09 1.4728352e-07 -1.1393238e-07 -2.1722308e-08 -0.0065724856 0 302600 -0.0065724856 -0.0065724856 3.8129486e-09 1.4559825e-07 -1.1263773e-07 -2.1521667e-08 -0.0065724856 0 302700 -0.0065724856 -0.0065724856 3.7510507e-09 1.4394863e-07 -1.1137046e-07 -2.1325018e-08 -0.0065724856 0 302800 -0.0065724856 -0.0065724856 3.690532e-09 1.4233371e-07 -1.1012984e-07 -2.1132275e-08 -0.0065724856 0 302895 -0.0065724857 -0.0065724857 3.6343039e-09 1.4083084e-07 -1.0897525e-07 -2.0952674e-08 -0.0065724857 0 Loop time of 45.6156 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657248098539 -0.00657248565388 -0.00657248565414 Force two-norm initial, final = 4.85296e-06 5.06267e-07 Force max component initial, final = 3.50144e-06 9.91388e-08 Final line search alpha, max atom move = 1 9.91388e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.711 | 40.711 | 40.711 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0006 | 1.0006 | 1.0006 | 0.0 | 2.19 Output | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.05 Modify | 0.052174 | 0.052174 | 0.052174 | 0.0 | 0.11 Other | | 3.828 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302895 -0.0065721546 -0.0065721546 0.00044442448 -0.0008278067 0.0008319639 0.0013291162 -0.0065721546 0 302900 -0.0065721547 -0.0065721547 0.00021554501 -0.00070229248 0.00053171551 0.000817212 -0.0065721547 0 303000 -0.0065721549 -0.0065721549 2.8919417e-08 -9.561555e-07 9.4836816e-07 9.4545597e-08 -0.0065721549 0 303100 -0.006572155 -0.006572155 2.9230339e-08 8.6472078e-07 -6.6094285e-07 -1.1608691e-07 -0.006572155 0 303200 -0.0065721551 -0.0065721551 2.8637338e-08 8.4758932e-07 -6.4900347e-07 -1.1267383e-07 -0.0065721551 0 303300 -0.0065721552 -0.0065721552 2.8046901e-08 8.2617767e-07 -6.3250989e-07 -1.0952707e-07 -0.0065721552 0 303400 -0.0065721553 -0.0065721553 2.7462919e-08 8.0541481e-07 -6.1651969e-07 -1.0650637e-07 -0.0065721553 0 303500 -0.0065721554 -0.0065721554 2.6885972e-08 7.85293e-07 -6.0103014e-07 -1.0360494e-07 -0.0065721554 0 303600 -0.0065721555 -0.0065721555 2.6316542e-08 7.6579096e-07 -5.8602421e-07 -1.0081712e-07 -0.0065721555 0 303700 -0.0065721556 -0.0065721556 2.5755062e-08 7.4688812e-07 -5.7148542e-07 -9.8137516e-08 -0.0065721556 0 303800 -0.0065721557 -0.0065721557 2.5201877e-08 7.2856463e-07 -5.5739792e-07 -9.5561074e-08 -0.0065721557 0 303900 -0.0065721557 -0.0065721557 2.4657314e-08 7.1080133e-07 -5.4374642e-07 -9.3082965e-08 -0.0065721557 0 304000 -0.0065721558 -0.0065721558 2.4121616e-08 6.9357969e-07 -5.3051617e-07 -9.0698677e-08 -0.0065721558 0 304100 -0.0065721559 -0.0065721559 2.3595012e-08 6.7688185e-07 -5.1769295e-07 -8.8403868e-08 -0.0065721559 0 304200 -0.006572156 -0.006572156 2.3077675e-08 6.6069059e-07 -5.0526307e-07 -8.6194489e-08 -0.006572156 0 304300 -0.0065721561 -0.0065721561 2.256973e-08 6.4498918e-07 -4.9321332e-07 -8.4066677e-08 -0.0065721561 0 304400 -0.0065721561 -0.0065721561 2.2071292e-08 6.2976158e-07 -4.8153093e-07 -8.2016767e-08 -0.0065721561 0 304500 -0.0065721562 -0.0065721562 2.1582415e-08 6.1499221e-07 -4.7020367e-07 -8.00413e-08 -0.0065721562 0 304600 -0.0065721563 -0.0065721563 2.1103162e-08 6.0066611e-07 -4.5921964e-07 -7.8136987e-08 -0.0065721563 0 304700 -0.0065721563 -0.0065721563 2.0633554e-08 5.8676877e-07 -4.4856741e-07 -7.6300694e-08 -0.0065721563 0 304800 -0.0065721564 -0.0065721564 2.0173564e-08 5.7328617e-07 -4.3823599e-07 -7.452949e-08 -0.0065721564 0 304900 -0.0065721565 -0.0065721565 1.9723189e-08 5.6020483e-07 -4.2821472e-07 -7.2820542e-08 -0.0065721565 0 305000 -0.0065721565 -0.0065721565 1.9282375e-08 5.4751167e-07 -4.1849335e-07 -7.1171193e-08 -0.0065721565 0 305100 -0.0065721566 -0.0065721566 1.8851072e-08 5.3519409e-07 -4.0906197e-07 -6.9578899e-08 -0.0065721566 0 305200 -0.0065721566 -0.0065721566 1.8429201e-08 5.232399e-07 -3.9991103e-07 -6.804126e-08 -0.0065721566 0 305300 -0.0065721567 -0.0065721567 1.8016687e-08 5.1163734e-07 -3.9103132e-07 -6.655596e-08 -0.0065721567 0 305400 -0.0065721568 -0.0065721568 1.7613413e-08 5.0037503e-07 -3.8241393e-07 -6.5120866e-08 -0.0065721568 0 305500 -0.0065721568 -0.0065721568 1.721929e-08 4.89442e-07 -3.7405027e-07 -6.3733863e-08 -0.0065721568 0 305600 -0.0065721569 -0.0065721569 1.6834188e-08 4.7882764e-07 -3.6593208e-07 -6.2392994e-08 -0.0065721569 0 305700 -0.0065721569 -0.0065721569 1.6457991e-08 4.6852169e-07 -3.5805133e-07 -6.1096381e-08 -0.0065721569 0 305800 -0.006572157 -0.006572157 1.6090567e-08 4.5851426e-07 -3.5040031e-07 -5.9842243e-08 -0.006572157 0 305900 -0.006572157 -0.006572157 1.5731779e-08 4.4879576e-07 -3.4297156e-07 -5.8628859e-08 -0.006572157 0 306000 -0.0065721571 -0.0065721571 1.5381489e-08 4.3935696e-07 -3.3575789e-07 -5.74546e-08 -0.0065721571 0 306100 -0.0065721571 -0.0065721571 1.5039546e-08 4.3018892e-07 -3.2875234e-07 -5.6317949e-08 -0.0065721571 0 306200 -0.0065721572 -0.0065721572 1.4705806e-08 4.2128303e-07 -3.2194821e-07 -5.5217404e-08 -0.0065721572 0 306300 -0.0065721572 -0.0065721572 1.4380108e-08 4.1263091e-07 -3.1533902e-07 -5.4151565e-08 -0.0065721572 0 306400 -0.0065721573 -0.0065721573 1.4062305e-08 4.0422451e-07 -3.0891851e-07 -5.3119091e-08 -0.0065721573 0 306500 -0.0065721573 -0.0065721573 1.3752247e-08 3.9605604e-07 -3.0268062e-07 -5.2118678e-08 -0.0065721573 0 306600 -0.0065721574 -0.0065721574 1.3449769e-08 3.8811797e-07 -2.9661954e-07 -5.1149127e-08 -0.0065721574 0 306700 -0.0065721574 -0.0065721574 1.315473e-08 3.8040303e-07 -2.907296e-07 -5.0209242e-08 -0.0065721574 0 306800 -0.0065721574 -0.0065721574 1.2866968e-08 3.7290419e-07 -2.8500537e-07 -4.929792e-08 -0.0065721574 0 306900 -0.0065721575 -0.0065721575 1.2586306e-08 3.656146e-07 -2.7944159e-07 -4.8414089e-08 -0.0065721575 0 307000 -0.0065721575 -0.0065721575 1.2312614e-08 3.5852774e-07 -2.7403318e-07 -4.7556714e-08 -0.0065721575 0 307100 -0.0065721576 -0.0065721576 1.2045726e-08 3.5163722e-07 -2.6877521e-07 -4.6724829e-08 -0.0065721576 0 307200 -0.0065721576 -0.0065721576 1.1785486e-08 3.4493692e-07 -2.6366296e-07 -4.5917504e-08 -0.0065721576 0 307300 -0.0065721577 -0.0065721577 1.1531745e-08 3.3842088e-07 -2.5869182e-07 -4.5133827e-08 -0.0065721577 0 307400 -0.0065721577 -0.0065721577 1.1284351e-08 3.3208338e-07 -2.5385738e-07 -4.4372949e-08 -0.0065721577 0 307500 -0.0065721577 -0.0065721577 1.1043161e-08 3.2591885e-07 -2.4915533e-07 -4.3634036e-08 -0.0065721577 0 307600 -0.0065721578 -0.0065721578 1.0808014e-08 3.1992192e-07 -2.4458155e-07 -4.291633e-08 -0.0065721578 0 307700 -0.0065721578 -0.0065721578 1.0578767e-08 3.140874e-07 -2.4013204e-07 -4.2219051e-08 -0.0065721578 0 307800 -0.0065721579 -0.0065721579 1.0355292e-08 3.0841028e-07 -2.3580293e-07 -4.154147e-08 -0.0065721579 0 307900 -0.0065721579 -0.0065721579 1.0137433e-08 3.028857e-07 -2.3159049e-07 -4.0882919e-08 -0.0065721579 0 308000 -0.0065721579 -0.0065721579 9.9250563e-09 2.9750897e-07 -2.2749109e-07 -4.024272e-08 -0.0065721579 0 308100 -0.006572158 -0.006572158 9.7180235e-09 2.9227555e-07 -2.2350124e-07 -3.9620232e-08 -0.006572158 0 308200 -0.006572158 -0.006572158 9.5161958e-09 2.8718103e-07 -2.1961759e-07 -3.9014858e-08 -0.006572158 0 308300 -0.0065721581 -0.0065721581 9.3194457e-09 2.8222118e-07 -2.1583685e-07 -3.8425994e-08 -0.0065721581 0 308400 -0.0065721581 -0.0065721581 9.1276535e-09 2.773919e-07 -2.1215586e-07 -3.7853078e-08 -0.0065721581 0 308500 -0.0065721581 -0.0065721581 8.9406747e-09 2.7268918e-07 -2.0857157e-07 -3.7295584e-08 -0.0065721581 0 308600 -0.0065721582 -0.0065721582 8.7583976e-09 2.6810922e-07 -2.0508104e-07 -3.6752981e-08 -0.0065721582 0 308700 -0.0065721582 -0.0065721582 8.5806951e-09 2.6364826e-07 -2.0168141e-07 -3.6224771e-08 -0.0065721582 0 308800 -0.0065721582 -0.0065721582 8.4074495e-09 2.5930273e-07 -1.9836991e-07 -3.571047e-08 -0.0065721582 0 308900 -0.0065721583 -0.0065721583 8.2385457e-09 2.5506915e-07 -1.9514389e-07 -3.5209622e-08 -0.0065721583 0 309000 -0.0065721583 -0.0065721583 8.073867e-09 2.5094412e-07 -1.9200073e-07 -3.4721784e-08 -0.0065721583 0 309100 -0.0065721583 -0.0065721583 7.9133046e-09 2.4692442e-07 -1.8893798e-07 -3.4246527e-08 -0.0065721583 0 309200 -0.0065721584 -0.0065721584 7.7567541e-09 2.4300687e-07 -1.8595317e-07 -3.3783435e-08 -0.0065721584 0 309300 -0.0065721584 -0.0065721584 7.6041044e-09 2.3918844e-07 -1.83044e-07 -3.3332122e-08 -0.0065721584 0 309400 -0.0065721584 -0.0065721584 7.4552519e-09 2.3546615e-07 -1.802082e-07 -3.2892201e-08 -0.0065721584 0 309500 -0.0065721585 -0.0065721585 7.310093e-09 2.3183716e-07 -1.7744357e-07 -3.2463311e-08 -0.0065721585 0 309600 -0.0065721585 -0.0065721585 7.1685362e-09 2.2829871e-07 -1.7474799e-07 -3.2045108e-08 -0.0065721585 0 309700 -0.0065721585 -0.0065721585 7.0304817e-09 2.248481e-07 -1.7211942e-07 -3.1637234e-08 -0.0065721585 0 309800 -0.0065721586 -0.0065721586 6.8958347e-09 2.2148276e-07 -1.6955587e-07 -3.1239378e-08 -0.0065721586 0 309900 -0.0065721586 -0.0065721586 6.7645048e-09 2.1820017e-07 -1.6705544e-07 -3.0851213e-08 -0.0065721586 0 310000 -0.0065721586 -0.0065721586 6.6364018e-09 2.1499791e-07 -1.6461625e-07 -3.0472451e-08 -0.0065721586 0 310100 -0.0065721587 -0.0065721587 6.5114423e-09 2.1187361e-07 -1.622365e-07 -3.010278e-08 -0.0065721587 0 310200 -0.0065721587 -0.0065721587 6.3895427e-09 2.0882502e-07 -1.5991445e-07 -2.9741937e-08 -0.0065721587 0 310300 -0.0065721587 -0.0065721587 6.2706125e-09 2.0584991e-07 -1.5764844e-07 -2.9389636e-08 -0.0065721587 0 310400 -0.0065721588 -0.0065721588 6.1545715e-09 2.0294616e-07 -1.5543681e-07 -2.9045635e-08 -0.0065721588 0 310500 -0.0065721588 -0.0065721588 6.0413548e-09 2.0011172e-07 -1.5327799e-07 -2.8709658e-08 -0.0065721588 0 310600 -0.0065721588 -0.0065721588 5.9308719e-09 1.9734455e-07 -1.5117046e-07 -2.8381477e-08 -0.0065721588 0 310700 -0.0065721589 -0.0065721589 5.8230505e-09 1.9464275e-07 -1.4911274e-07 -2.8060862e-08 -0.0065721589 0 310800 -0.0065721589 -0.0065721589 5.7178335e-09 1.9200442e-07 -1.4710336e-07 -2.7747554e-08 -0.0065721589 0 310900 -0.0065721589 -0.0065721589 5.6151335e-09 1.8942775e-07 -1.4514098e-07 -2.7441371e-08 -0.0065721589 0 311000 -0.006572159 -0.006572159 5.5148974e-09 1.86911e-07 -1.4322422e-07 -2.7142082e-08 -0.006572159 0 311100 -0.006572159 -0.006572159 5.4170478e-09 1.8445243e-07 -1.413518e-07 -2.6849484e-08 -0.006572159 0 311200 -0.006572159 -0.006572159 5.3215141e-09 1.820504e-07 -1.3952246e-07 -2.6563397e-08 -0.006572159 0 311300 -0.0065721591 -0.0065721591 5.2282486e-09 1.7970333e-07 -1.3773497e-07 -2.6283615e-08 -0.0065721591 0 311400 -0.0065721591 -0.0065721591 5.1371872e-09 1.7740965e-07 -1.3598814e-07 -2.6009948e-08 -0.0065721591 0 311500 -0.0065721591 -0.0065721591 5.0482636e-09 1.7516786e-07 -1.3428084e-07 -2.5742236e-08 -0.0065721591 0 311600 -0.0065721591 -0.0065721591 4.9614202e-09 1.729765e-07 -1.3261195e-07 -2.5480293e-08 -0.0065721591 0 311700 -0.0065721592 -0.0065721592 4.8766093e-09 1.7083418e-07 -1.3098039e-07 -2.5223964e-08 -0.0065721592 0 311800 -0.0065721592 -0.0065721592 4.79377e-09 1.6873951e-07 -1.2938512e-07 -2.4973084e-08 -0.0065721592 0 311900 -0.0065721592 -0.0065721592 4.7128513e-09 1.6669119e-07 -1.2782513e-07 -2.4727498e-08 -0.0065721592 0 312000 -0.0065721593 -0.0065721593 4.6337997e-09 1.6468792e-07 -1.2629946e-07 -2.448706e-08 -0.0065721593 0 312100 -0.0065721593 -0.0065721593 4.5565755e-09 1.6272845e-07 -1.2480712e-07 -2.4251603e-08 -0.0065721593 0 312200 -0.0065721593 -0.0065721593 4.4811093e-09 1.6081159e-07 -1.2334724e-07 -2.4021029e-08 -0.0065721593 0 312300 -0.0065721593 -0.0065721593 4.4073649e-09 1.5893616e-07 -1.2191889e-07 -2.3795173e-08 -0.0065721593 0 312400 -0.0065721594 -0.0065721594 4.3353021e-09 1.5710104e-07 -1.2052123e-07 -2.3573906e-08 -0.0065721594 0 312500 -0.0065721594 -0.0065721594 4.2648771e-09 1.5530513e-07 -1.191534e-07 -2.33571e-08 -0.0065721594 0 312600 -0.0065721594 -0.0065721594 4.1960298e-09 1.5354736e-07 -1.1781462e-07 -2.3144648e-08 -0.0065721594 0 312700 -0.0065721595 -0.0065721595 4.1287313e-09 1.5182669e-07 -1.1650408e-07 -2.293642e-08 -0.0065721595 0 312800 -0.0065721595 -0.0065721595 4.0629393e-09 1.5014214e-07 -1.1522101e-07 -2.2732304e-08 -0.0065721595 0 312895 -0.0065721595 -0.0065721595 4.0017951e-09 1.4857436e-07 -1.1402689e-07 -2.254209e-08 -0.0065721595 0 Loop time of 43.3989 on 1 procs for 10000 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657215462296 -0.0065721595143 -0.00657215951458 Force two-norm initial, final = 4.80138e-06 5.25344e-07 Force max component initial, final = 3.50668e-06 1.01269e-07 Final line search alpha, max atom move = 1 1.01269e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.056 | 39.056 | 39.056 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1039 | 1.1039 | 1.1039 | 0.0 | 2.54 Output | 0.024755 | 0.024755 | 0.024755 | 0.0 | 0.06 Modify | 0.011193 | 0.011193 | 0.011193 | 0.0 | 0.03 Other | | 3.203 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312895 -0.0065718297 -0.0065718297 0.00044367521 -0.00080253717 0.0008077734 0.0013257894 -0.0065718297 0 312900 -0.0065718298 -0.0065718298 0.0002151945 -0.0006832047 0.0005137576 0.0008150306 -0.0065718298 0 313000 -0.0065718299 -0.0065718299 3.1546785e-08 -8.6937824e-07 8.7658157e-07 8.7437029e-08 -0.0065718299 0 313100 -0.00657183 -0.00657183 3.1813901e-08 8.9622675e-07 -6.7936047e-07 -1.2142458e-07 -0.00657183 0 313200 -0.0065718302 -0.0065718302 3.1151562e-08 8.7820135e-07 -6.6685068e-07 -1.1789598e-07 -0.0065718302 0 313300 -0.0065718303 -0.0065718303 3.0493922e-08 8.5607055e-07 -6.4995006e-07 -1.1463873e-07 -0.0065718303 0 313400 -0.0065718304 -0.0065718304 2.9844901e-08 8.3461126e-07 -6.3356575e-07 -1.1151081e-07 -0.0065718304 0 313500 -0.0065718305 -0.0065718305 2.9204994e-08 8.1381451e-07 -6.1769422e-07 -1.0850531e-07 -0.0065718305 0 313600 -0.0065718305 -0.0065718305 2.8574616e-08 7.9365829e-07 -6.02318e-07 -1.0561645e-07 -0.0065718305 0 313700 -0.0065718306 -0.0065718306 2.7954114e-08 7.7412137e-07 -5.8742026e-07 -1.0283878e-07 -0.0065718306 0 313800 -0.0065718307 -0.0065718307 2.7343794e-08 7.5518322e-07 -5.7298473e-07 -1.0016711e-07 -0.0065718307 0 313900 -0.0065718308 -0.0065718308 2.6743876e-08 7.3682398e-07 -5.5899577e-07 -9.7596579e-08 -0.0065718308 0 314000 -0.0065718309 -0.0065718309 2.6154583e-08 7.1902456e-07 -5.4543828e-07 -9.5122531e-08 -0.0065718309 0 314100 -0.006571831 -0.006571831 2.5576062e-08 7.0176646e-07 -5.3229769e-07 -9.2740581e-08 -0.006571831 0 314200 -0.006571831 -0.006571831 2.5008408e-08 6.8503182e-07 -5.1956e-07 -9.0446593e-08 -0.006571831 0 314300 -0.0065718311 -0.0065718311 2.4451734e-08 6.6880347e-07 -5.0721166e-07 -8.8236608e-08 -0.0065718311 0 314400 -0.0065718312 -0.0065718312 2.390606e-08 6.5306472e-07 -4.9523963e-07 -8.6106909e-08 -0.0065718312 0 314500 -0.0065718313 -0.0065718313 2.3371416e-08 6.3779954e-07 -4.8363133e-07 -8.4053959e-08 -0.0065718313 0 314600 -0.0065718313 -0.0065718313 2.2847801e-08 6.2299241e-07 -4.7237463e-07 -8.207437e-08 -0.0065718313 0 314700 -0.0065718314 -0.0065718314 2.2335181e-08 6.0862834e-07 -4.6145782e-07 -8.0164977e-08 -0.0065718314 0 314800 -0.0065718315 -0.0065718315 2.1833509e-08 5.9469287e-07 -4.5086961e-07 -7.8322737e-08 -0.0065718315 0 314900 -0.0065718315 -0.0065718315 2.1342708e-08 5.8117203e-07 -4.4059909e-07 -7.6544816e-08 -0.0065718315 0 315000 -0.0065718316 -0.0065718316 2.0862709e-08 5.6805233e-07 -4.3063579e-07 -7.4828418e-08 -0.0065718316 0 315100 -0.0065718317 -0.0065718317 2.039339e-08 5.5532072e-07 -4.2096955e-07 -7.3171005e-08 -0.0065718317 0 315200 -0.0065718317 -0.0065718317 1.9934656e-08 5.4296462e-07 -4.1159057e-07 -7.1570078e-08 -0.0065718317 0 315300 -0.0065718318 -0.0065718318 1.9486369e-08 5.3097185e-07 -4.0248944e-07 -7.0023299e-08 -0.0065718318 0 315400 -0.0065718318 -0.0065718318 1.9048411e-08 5.1933069e-07 -3.9365703e-07 -6.8528423e-08 -0.0065718318 0 315500 -0.0065718319 -0.0065718319 1.8620628e-08 5.0802975e-07 -3.8508455e-07 -6.708332e-08 -0.0065718319 0 315600 -0.006571832 -0.006571832 1.8202864e-08 4.9705809e-07 -3.7676351e-07 -6.5685989e-08 -0.006571832 0 315700 -0.006571832 -0.006571832 1.7794968e-08 4.8640513e-07 -3.6868573e-07 -6.4334491e-08 -0.006571832 0 315800 -0.0065718321 -0.0065718321 1.7396791e-08 4.7606061e-07 -3.6084327e-07 -6.3026966e-08 -0.0065718321 0 315900 -0.0065718321 -0.0065718321 1.700814e-08 4.6601465e-07 -3.5322853e-07 -6.1761699e-08 -0.0065718321 0 316000 -0.0065718322 -0.0065718322 1.6628862e-08 4.5625768e-07 -3.4583411e-07 -6.0536989e-08 -0.0065718322 0 316100 -0.0065718322 -0.0065718322 1.6258782e-08 4.4678052e-07 -3.3865292e-07 -5.9351256e-08 -0.0065718322 0 316200 -0.0065718323 -0.0065718323 1.5897709e-08 4.3757417e-07 -3.3167805e-07 -5.8202993e-08 -0.0065718323 0 316300 -0.0065718323 -0.0065718323 1.5545481e-08 4.2863006e-07 -3.2490289e-07 -5.7090726e-08 -0.0065718323 0 316400 -0.0065718324 -0.0065718324 1.5201913e-08 4.1993985e-07 -3.1832102e-07 -5.6013088e-08 -0.0065718324 0 316500 -0.0065718324 -0.0065718324 1.4866823e-08 4.1149548e-07 -3.1192626e-07 -5.4968745e-08 -0.0065718324 0 316600 -0.0065718325 -0.0065718325 1.454003e-08 4.0328916e-07 -3.0571263e-07 -5.3956439e-08 -0.0065718325 0 316700 -0.0065718325 -0.0065718325 1.4221365e-08 3.9531337e-07 -2.9967432e-07 -5.2974955e-08 -0.0065718325 0 316800 -0.0065718326 -0.0065718326 1.3910645e-08 3.8756087e-07 -2.9380579e-07 -5.2023144e-08 -0.0065718326 0 316900 -0.0065718326 -0.0065718326 1.3607681e-08 3.8002459e-07 -2.8810165e-07 -5.1099904e-08 -0.0065718326 0 317000 -0.0065718327 -0.0065718327 1.331231e-08 3.7269777e-07 -2.8255666e-07 -5.0204178e-08 -0.0065718327 0 317100 -0.0065718327 -0.0065718327 1.302435e-08 3.6557382e-07 -2.7716582e-07 -4.9334955e-08 -0.0065718327 0 317200 -0.0065718327 -0.0065718327 1.2743632e-08 3.5864641e-07 -2.7192425e-07 -4.8491264e-08 -0.0065718327 0 317300 -0.0065718328 -0.0065718328 1.2469976e-08 3.5190938e-07 -2.6682726e-07 -4.7672187e-08 -0.0065718328 0 317400 -0.0065718328 -0.0065718328 1.2203225e-08 3.4535682e-07 -2.6187033e-07 -4.6876817e-08 -0.0065718328 0 317500 -0.0065718329 -0.0065718329 1.1943205e-08 3.3898299e-07 -2.5704904e-07 -4.6104334e-08 -0.0065718329 0 317600 -0.0065718329 -0.0065718329 1.1689755e-08 3.3278232e-07 -2.5235916e-07 -4.5353893e-08 -0.0065718329 0 317700 -0.006571833 -0.006571833 1.1442709e-08 3.2674947e-07 -2.477966e-07 -4.4624739e-08 -0.006571833 0 317800 -0.006571833 -0.006571833 1.1201904e-08 3.2087923e-07 -2.433574e-07 -4.3916117e-08 -0.006571833 0 317900 -0.006571833 -0.006571833 1.0967193e-08 3.1516661e-07 -2.3903773e-07 -4.3227304e-08 -0.006571833 0 318000 -0.0065718331 -0.0065718331 1.0738412e-08 3.0960674e-07 -2.3483389e-07 -4.2557614e-08 -0.0065718331 0 318100 -0.0065718331 -0.0065718331 1.0515428e-08 3.0419495e-07 -2.3074229e-07 -4.1906376e-08 -0.0065718331 0 318200 -0.0065718332 -0.0065718332 1.0298076e-08 2.9892668e-07 -2.2675949e-07 -4.127297e-08 -0.0065718332 0 318300 -0.0065718332 -0.0065718332 1.0086217e-08 2.9379756e-07 -2.2288212e-07 -4.0656782e-08 -0.0065718332 0 318400 -0.0065718332 -0.0065718332 9.8797053e-09 2.8880332e-07 -2.1910698e-07 -4.005723e-08 -0.0065718332 0 318500 -0.0065718333 -0.0065718333 9.6784041e-09 2.8393987e-07 -2.154309e-07 -3.9473752e-08 -0.0065718333 0 318600 -0.0065718333 -0.0065718333 9.4821834e-09 2.7920325e-07 -2.1185089e-07 -3.8905806e-08 -0.0065718333 0 318700 -0.0065718334 -0.0065718334 9.2909073e-09 2.745896e-07 -2.0836402e-07 -3.8352865e-08 -0.0065718334 0 318800 -0.0065718334 -0.0065718334 9.1044399e-09 2.7009522e-07 -2.0496745e-07 -3.7814453e-08 -0.0065718334 0 318900 -0.0065718334 -0.0065718334 8.9226497e-09 2.6571648e-07 -2.0165845e-07 -3.7290074e-08 -0.0065718334 0 319000 -0.0065718335 -0.0065718335 8.7454278e-09 2.6144994e-07 -1.9843439e-07 -3.6779267e-08 -0.0065718335 0 319100 -0.0065718335 -0.0065718335 8.5726462e-09 2.572922e-07 -1.9529267e-07 -3.6281588e-08 -0.0065718335 0 319200 -0.0065718335 -0.0065718335 8.4041819e-09 2.5324001e-07 -1.9223085e-07 -3.5796619e-08 -0.0065718335 0 319300 -0.0065718336 -0.0065718336 8.239929e-09 2.4929024e-07 -1.8924652e-07 -3.5323941e-08 -0.0065718336 0 319400 -0.0065718336 -0.0065718336 8.079764e-09 2.4543982e-07 -1.8633736e-07 -3.486317e-08 -0.0065718336 0 319500 -0.0065718337 -0.0065718337 7.9235884e-09 2.4168579e-07 -1.8350112e-07 -3.4413905e-08 -0.0065718337 0 319600 -0.0065718337 -0.0065718337 7.7712835e-09 2.3802532e-07 -1.8073567e-07 -3.3975802e-08 -0.0065718337 0 319700 -0.0065718337 -0.0065718337 7.6227514e-09 2.3445561e-07 -1.7803886e-07 -3.3548498e-08 -0.0065718337 0 319800 -0.0065718338 -0.0065718338 7.4778885e-09 2.3097401e-07 -1.7540869e-07 -3.3131651e-08 -0.0065718338 0 319900 -0.0065718338 -0.0065718338 7.3365963e-09 2.2757791e-07 -1.7284318e-07 -3.2724938e-08 -0.0065718338 0 320000 -0.0065718338 -0.0065718338 7.1987809e-09 2.2426481e-07 -1.7034043e-07 -3.2328043e-08 -0.0065718338 0 320100 -0.0065718339 -0.0065718339 7.0643482e-09 2.2103228e-07 -1.6789858e-07 -3.1940652e-08 -0.0065718339 0 320200 -0.0065718339 -0.0065718339 6.9332038e-09 2.1787797e-07 -1.6551588e-07 -3.1562478e-08 -0.0065718339 0 320300 -0.0065718339 -0.0065718339 6.8052498e-09 2.1479959e-07 -1.6319059e-07 -3.1193249e-08 -0.0065718339 0 320400 -0.006571834 -0.006571834 6.6804173e-09 2.1179496e-07 -1.6092103e-07 -3.0832679e-08 -0.006571834 0 320500 -0.006571834 -0.006571834 6.5586115e-09 2.0886192e-07 -1.5870558e-07 -3.0480512e-08 -0.006571834 0 320600 -0.006571834 -0.006571834 6.4397452e-09 2.0599842e-07 -1.565427e-07 -3.0136487e-08 -0.006571834 0 320700 -0.0065718341 -0.0065718341 6.3237522e-09 2.0320246e-07 -1.5443084e-07 -2.9800365e-08 -0.0065718341 0 320800 -0.0065718341 -0.0065718341 6.2105482e-09 2.0047209e-07 -1.5236855e-07 -2.9471902e-08 -0.0065718341 0 320900 -0.0065718341 -0.0065718341 6.1000548e-09 1.9780544e-07 -1.503544e-07 -2.9150872e-08 -0.0065718341 0 321000 -0.0065718342 -0.0065718342 5.9922008e-09 1.9520069e-07 -1.4838702e-07 -2.8837068e-08 -0.0065718342 0 321100 -0.0065718342 -0.0065718342 5.8869161e-09 1.9265607e-07 -1.4646507e-07 -2.8530259e-08 -0.0065718342 0 321200 -0.0065718342 -0.0065718342 5.7841243e-09 1.901699e-07 -1.4458727e-07 -2.8230254e-08 -0.0065718342 0 321300 -0.0065718343 -0.0065718343 5.6837632e-09 1.8774048e-07 -1.4275235e-07 -2.7936841e-08 -0.0065718343 0 321400 -0.0065718343 -0.0065718343 5.5857731e-09 1.8536627e-07 -1.4095911e-07 -2.7649836e-08 -0.0065718343 0 321500 -0.0065718343 -0.0065718343 5.4900775e-09 1.8304567e-07 -1.3920638e-07 -2.7369051e-08 -0.0065718343 0 321600 -0.0065718344 -0.0065718344 5.396622e-09 1.8077718e-07 -1.3749301e-07 -2.7094311e-08 -0.0065718344 0 321700 -0.0065718344 -0.0065718344 5.3053422e-09 1.7855937e-07 -1.3581791e-07 -2.682544e-08 -0.0065718344 0 321800 -0.0065718344 -0.0065718344 5.2161887e-09 1.7639082e-07 -1.3417999e-07 -2.6562261e-08 -0.0065718344 0 321900 -0.0065718344 -0.0065718344 5.1290896e-09 1.7427015e-07 -1.3257824e-07 -2.6304635e-08 -0.0065718344 0 322000 -0.0065718345 -0.0065718345 5.0440018e-09 1.7219604e-07 -1.3101164e-07 -2.6052387e-08 -0.0065718345 0 322100 -0.0065718345 -0.0065718345 4.9608666e-09 1.7016721e-07 -1.2947924e-07 -2.5805377e-08 -0.0065718345 0 322200 -0.0065718345 -0.0065718345 4.879627e-09 1.681824e-07 -1.2798008e-07 -2.556344e-08 -0.0065718345 0 322300 -0.0065718346 -0.0065718346 4.8002419e-09 1.6624042e-07 -1.2651324e-07 -2.5326458e-08 -0.0065718346 0 322400 -0.0065718346 -0.0065718346 4.7226531e-09 1.6434009e-07 -1.2507786e-07 -2.5094276e-08 -0.0065718346 0 322500 -0.0065718346 -0.0065718346 4.6468194e-09 1.6248029e-07 -1.2367306e-07 -2.4866774e-08 -0.0065718346 0 322600 -0.0065718347 -0.0065718347 4.572691e-09 1.6065991e-07 -1.2229801e-07 -2.4643819e-08 -0.0065718347 0 322700 -0.0065718347 -0.0065718347 4.5002196e-09 1.5887787e-07 -1.2095193e-07 -2.4425279e-08 -0.0065718347 0 322800 -0.0065718347 -0.0065718347 4.429364e-09 1.5713315e-07 -1.1963401e-07 -2.4211051e-08 -0.0065718347 0 322895 -0.0065718347 -0.0065718347 4.3635098e-09 1.5550932e-07 -1.1840738e-07 -2.4011407e-08 -0.0065718347 0 Loop time of 42.7656 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657182966915 -0.00657183474732 -0.00657183474762 Force two-norm initial, final = 4.73794e-06 5.42106e-07 Force max component initial, final = 3.498e-06 1.02976e-07 Final line search alpha, max atom move = 1 1.02976e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.524 | 38.524 | 38.524 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0442 | 1.0442 | 1.0442 | 0.0 | 2.44 Output | 0.0035446 | 0.0035446 | 0.0035446 | 0.0 | 0.01 Modify | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.21 Other | | 3.105 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322895 -0.0065715074 -0.0065715074 0.00044121467 -0.00077667688 0.00078287037 0.0013174505 -0.0065715074 0 322900 -0.0065715074 -0.0065715074 0.00021401384 -0.0006633519 0.00049561499 0.00080977844 -0.0065715074 0 323000 -0.0065715076 -0.0065715076 3.4049583e-08 -7.8608999e-07 8.0787538e-07 8.0363359e-08 -0.0065715076 0 323100 -0.0065715077 -0.0065715077 3.4270336e-08 9.227337e-07 -6.9388975e-07 -1.2603294e-07 -0.0065715077 0 323200 -0.0065715078 -0.0065715078 3.3541071e-08 9.0393999e-07 -6.8090571e-07 -1.2241107e-07 -0.0065715078 0 323300 -0.0065715079 -0.0065715079 3.2818662e-08 8.8121557e-07 -6.6369563e-07 -1.1906395e-07 -0.0065715079 0 323400 -0.006571508 -0.006571508 3.2107059e-08 8.591814e-07 -6.4701169e-07 -1.1584853e-07 -0.006571508 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-0.0065715122 0 331800 -0.0065715122 -0.0065715122 5.6246418e-09 1.8310169e-07 -1.3822174e-07 -2.8006026e-08 -0.0065715122 0 331900 -0.0065715123 -0.0065715123 5.5317365e-09 1.8092043e-07 -1.365873e-07 -2.7737918e-08 -0.0065715123 0 332000 -0.0065715123 -0.0065715123 5.44096e-09 1.7878697e-07 -1.3498868e-07 -2.747541e-08 -0.0065715123 0 332100 -0.0065715123 -0.0065715123 5.3522667e-09 1.7670002e-07 -1.3342488e-07 -2.7218337e-08 -0.0065715123 0 332200 -0.0065715124 -0.0065715124 5.2655907e-09 1.7465826e-07 -1.3189495e-07 -2.6966536e-08 -0.0065715124 0 332300 -0.0065715124 -0.0065715124 5.1808791e-09 1.7266048e-07 -1.3039795e-07 -2.6719889e-08 -0.0065715124 0 332400 -0.0065715124 -0.0065715124 5.0980912e-09 1.7070549e-07 -1.28933e-07 -2.6478219e-08 -0.0065715124 0 332500 -0.0065715125 -0.0065715125 5.0171692e-09 1.687921e-07 -1.2749919e-07 -2.6241403e-08 -0.0065715125 0 332600 -0.0065715125 -0.0065715125 4.9380561e-09 1.6691919e-07 -1.2609571e-07 -2.600931e-08 -0.0065715125 0 332700 -0.0065715125 -0.0065715125 4.860708e-09 1.6508566e-07 -1.2472172e-07 -2.5781816e-08 -0.0065715125 0 332800 -0.0065715126 -0.0065715126 4.7850805e-09 1.6329046e-07 -1.2337643e-07 -2.5558794e-08 -0.0065715126 0 332895 -0.0065715126 -0.0065715126 4.7147851e-09 1.6161958e-07 -1.2212428e-07 -2.5350942e-08 -0.0065715126 0 Loop time of 42.5837 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657150735019 -0.00657151257977 -0.00657151258008 Force two-norm initial, final = 4.66314e-06 5.56695e-07 Force max component initial, final = 3.47609e-06 1.04267e-07 Final line search alpha, max atom move = 1 1.04267e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.879 | 37.879 | 37.879 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92198 | 0.92198 | 0.92198 | 0.0 | 2.17 Output | 0.0035057 | 0.0035057 | 0.0035057 | 0.0 | 0.01 Modify | 0.027411 | 0.027411 | 0.027411 | 0.0 | 0.06 Other | | 3.751 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332895 -0.0065711888 -0.0065711888 0.00043713063 -0.00075029691 0.00075732725 0.0013043615 -0.0065711888 0 332900 -0.0065711889 -0.0065711889 0.00021204544 -0.00064280539 0.00047732456 0.00080161716 -0.0065711889 0 333000 -0.0065711891 -0.0065711891 3.6392965e-08 -7.0659967e-07 7.4237352e-07 7.3405044e-08 -0.0065711891 0 333100 -0.0065711892 -0.0065711892 3.6565774e-08 9.4413352e-07 -7.0455588e-07 -1.2988031e-07 -0.0065711892 0 333200 -0.0065711893 -0.0065711893 3.577298e-08 9.247006e-07 -6.9119378e-07 -1.2618788e-07 -0.0065711893 0 333300 -0.0065711894 -0.0065711894 3.4989216e-08 9.0151088e-07 -6.7377124e-07 -1.2277199e-07 -0.0065711894 0 333400 -0.0065711895 -0.0065711895 3.4218384e-08 8.7902609e-07 -6.5688161e-07 -1.1948932e-07 -0.0065711895 0 333500 -0.0065711896 -0.0065711896 3.3460798e-08 8.5723529e-07 -6.4051995e-07 -1.1633294e-07 -0.0065711896 0 333600 -0.0065711897 -0.0065711897 3.2716718e-08 8.3611543e-07 -6.2466829e-07 -1.1329699e-07 -0.0065711897 0 333700 -0.0065711898 -0.0065711898 3.1986328e-08 8.1564423e-07 -6.0930931e-07 -1.1037594e-07 -0.0065711898 0 333800 -0.0065711899 -0.0065711899 3.126978e-08 7.9580017e-07 -5.944263e-07 -1.0756453e-07 -0.0065711899 0 333900 -0.00657119 -0.00657119 3.0567176e-08 7.7656249e-07 -5.8000315e-07 -1.0485782e-07 -0.00657119 0 334000 -0.00657119 -0.00657119 2.9878576e-08 7.5791113e-07 -5.6602433e-07 -1.0225107e-07 -0.00657119 0 334100 -0.0065711901 -0.0065711901 2.9204013e-08 7.3982675e-07 -5.5247488e-07 -9.9739823e-08 -0.0065711901 0 334200 -0.0065711902 -0.0065711902 2.8543462e-08 7.2229064e-07 -5.3934037e-07 -9.7319884e-08 -0.0065711902 0 334300 -0.0065711903 -0.0065711903 2.7896904e-08 7.0528476e-07 -5.2660686e-07 -9.4987181e-08 -0.0065711903 0 334400 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342700 -0.0065711941 -0.0065711941 5.205493e-09 1.7043105e-07 -1.2781801e-07 -2.6996561e-08 -0.0065711941 0 342800 -0.0065711941 -0.0065711941 5.1254503e-09 1.685952e-07 -1.2645276e-07 -2.6766096e-08 -0.0065711941 0 342895 -0.0065711942 -0.0065711942 5.0510406e-09 1.6688643e-07 -1.2518198e-07 -2.6551329e-08 -0.0065711942 0 Loop time of 42.6088 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657118881948 -0.00657119416562 -0.00657119416594 Force two-norm initial, final = 4.5775e-06 5.69215e-07 Force max component initial, final = 3.44165e-06 1.05097e-07 Final line search alpha, max atom move = 1 1.05097e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.17 | 38.17 | 38.17 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94519 | 0.94519 | 0.94519 | 0.0 | 2.22 Output | 0.040341 | 0.040341 | 0.040341 | 0.0 | 0.09 Modify | 0.027394 | 0.027394 | 0.027394 | 0.0 | 0.06 Other | | 3.426 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342895 -0.0065708752 -0.0065708752 0.00043151031 -0.00072346264 0.00073121163 0.001286782 -0.0065708752 0 342900 -0.0065708752 -0.0065708752 0.00020933143 -0.00062163191 0.00045891958 0.00079070664 -0.0065708752 0 343000 -0.0065708754 -0.0065708754 3.8545373e-08 -6.3115677e-07 6.801612e-07 6.6631683e-08 -0.0065708754 0 343100 -0.0065708755 -0.0065708755 3.8669551e-08 9.6036021e-07 -7.1140848e-07 -1.3294308e-07 -0.0065708755 0 343200 -0.0065708756 -0.0065708756 3.7817553e-08 9.404192e-07 -6.9776352e-07 -1.2920302e-07 -0.0065708756 0 343300 -0.0065708757 -0.0065708757 3.6976713e-08 9.16894e-07 -6.8022417e-07 -1.2573969e-07 -0.0065708757 0 343400 -0.0065708758 -0.0065708758 3.6150876e-08 8.9408436e-07 -6.6322144e-07 -1.2241029e-07 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-2.8302248e-08 -0.0065708805 0 352700 -0.0065708805 -0.0065708805 5.530098e-09 1.7489732e-07 -1.3024596e-07 -2.8061063e-08 -0.0065708805 0 352800 -0.0065708806 -0.0065708806 5.4460506e-09 1.7303077e-07 -1.2886802e-07 -2.7824604e-08 -0.0065708806 0 352895 -0.0065708806 -0.0065708806 5.3679052e-09 1.7129334e-07 -1.275854e-07 -2.7604226e-08 -0.0065708806 0 Loop time of 42.5717 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657087515874 -0.00657088058727 -0.0065708805876 Force two-norm initial, final = 4.48154e-06 5.79749e-07 Force max component initial, final = 3.39535e-06 1.05496e-07 Final line search alpha, max atom move = 1 1.05496e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.574 | 38.574 | 38.574 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89589 | 0.89589 | 0.89589 | 0.0 | 2.10 Output | 0.019867 | 0.019867 | 0.019867 | 0.0 | 0.05 Modify | 0.068231 | 0.068231 | 0.068231 | 0.0 | 0.16 Other | | 3.014 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352895 -0.0065705674 -0.0065705674 0.00042443997 -0.00069623416 0.00070458656 0.0012649675 -0.0065705674 0 352900 -0.0065705674 -0.0065705674 0.0002059135 -0.00059989387 0.00044043001 0.00077720435 -0.0065705674 0 353000 -0.0065705676 -0.0065705676 4.0478691e-08 -5.599513e-07 6.2128581e-07 6.0101568e-08 -0.0065705676 0 353100 -0.0065705677 -0.0065705677 4.0554453e-08 9.7139103e-07 -7.1452143e-07 -1.3520625e-07 -0.0065705677 0 353200 -0.0065705678 -0.0065705678 3.9648391e-08 9.5107373e-07 -7.0068713e-07 -1.3144143e-07 -0.0065705678 0 353300 -0.0065705679 -0.0065705679 3.8755539e-08 9.2734314e-07 -6.8312449e-07 -1.2795203e-07 -0.0065705679 0 353400 -0.006570568 -0.006570568 3.7879669e-08 9.0433458e-07 -6.6609917e-07 -1.245964e-07 -0.006570568 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-0.0065705724 0 361800 -0.0065705725 -0.0065705725 6.7143029e-09 1.9740163e-07 -1.4588801e-07 -3.1370711e-08 -0.0065705725 0 361900 -0.0065705725 -0.0065705725 6.6068661e-09 1.9511073e-07 -1.4420887e-07 -3.1081265e-08 -0.0065705725 0 362000 -0.0065705725 -0.0065705725 6.5018937e-09 1.9286981e-07 -1.4256633e-07 -3.0797807e-08 -0.0065705725 0 362100 -0.0065705726 -0.0065705726 6.3993067e-09 1.9067751e-07 -1.409594e-07 -3.0520185e-08 -0.0065705726 0 362200 -0.0065705726 -0.0065705726 6.2990267e-09 1.8853245e-07 -1.3938711e-07 -3.0248257e-08 -0.0065705726 0 362300 -0.0065705726 -0.0065705726 6.2010189e-09 1.8643338e-07 -1.378485e-07 -2.9981822e-08 -0.0065705726 0 362400 -0.0065705727 -0.0065705727 6.1052059e-09 1.8437902e-07 -1.3634264e-07 -2.972076e-08 -0.0065705727 0 362500 -0.0065705727 -0.0065705727 6.0115202e-09 1.8236815e-07 -1.3486866e-07 -2.9464925e-08 -0.0065705727 0 362600 -0.0065705728 -0.0065705728 5.9199213e-09 1.8039961e-07 -1.3342568e-07 -2.9214169e-08 -0.0065705728 0 362700 -0.0065705728 -0.0065705728 5.830353e-09 1.7847225e-07 -1.3201286e-07 -2.8968332e-08 -0.0065705728 0 362800 -0.0065705728 -0.0065705728 5.7427451e-09 1.7658496e-07 -1.3062941e-07 -2.8727316e-08 -0.0065705728 0 362895 -0.0065705729 -0.0065705729 5.6613013e-09 1.7482818e-07 -1.2934159e-07 -2.8502682e-08 -0.0065705729 0 Loop time of 42.5637 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657056737971 -0.00657057285731 -0.00657057285766 Force two-norm initial, final = 4.37581e-06 5.88366e-07 Force max component initial, final = 3.33788e-06 1.05491e-07 Final line search alpha, max atom move = 1 1.05491e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.53 | 38.53 | 38.53 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0433 | 1.0433 | 1.0433 | 0.0 | 2.45 Output | 0.0035069 | 0.0035069 | 0.0035069 | 0.0 | 0.01 Modify | 0.068219 | 0.068219 | 0.068219 | 0.0 | 0.16 Other | | 2.919 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362895 -0.0065702664 -0.0065702664 0.00041600444 -0.00066866657 0.00067751068 0.0012391692 -0.0065702664 0 362900 -0.0065702665 -0.0065702665 0.00020183266 -0.00057764948 0.00042188275 0.0007612647 -0.0065702665 0 363000 -0.0065702667 -0.0065702667 4.2168415e-08 -4.9311639e-07 5.6575979e-07 5.3861847e-08 -0.0065702667 0 363100 -0.0065702668 -0.0065702668 4.2196734e-08 9.7724463e-07 -7.1399099e-07 -1.3666343e-07 -0.0065702668 0 363200 -0.0065702669 -0.0065702669 4.1242491e-08 9.5668231e-07 -7.0005841e-07 -1.3289643e-07 -0.0065702669 0 363300 -0.006570267 -0.006570267 4.030338e-08 9.3287545e-07 -6.8256323e-07 -1.2940208e-07 -0.006570267 0 363400 -0.0065702671 -0.0065702671 3.9383108e-08 9.0979309e-07 -6.6560322e-07 -1.2604054e-07 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-2.9961914e-08 -0.0065702718 0 372700 -0.0065702719 -0.0065702719 6.1024168e-09 1.8114904e-07 -1.3312886e-07 -2.971293e-08 -0.0065702719 0 372800 -0.0065702719 -0.0065702719 6.0117745e-09 1.7925096e-07 -1.3174683e-07 -2.9468808e-08 -0.0065702719 0 372895 -0.0065702719 -0.0065702719 5.9275e-09 1.7748405e-07 -1.3046029e-07 -2.9241263e-08 -0.0065702719 0 Loop time of 42.6969 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657026642608 -0.00657027192055 -0.00657027192091 Force two-norm initial, final = 4.26085e-06 5.95129e-07 Force max component initial, final = 3.26989e-06 1.05105e-07 Final line search alpha, max atom move = 1 1.05105e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.237 | 38.237 | 38.237 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2382 | 1.2382 | 1.2382 | 0.0 | 2.90 Output | 0.040297 | 0.040297 | 0.040297 | 0.0 | 0.09 Modify | 0.027398 | 0.027398 | 0.027398 | 0.0 | 0.06 Other | | 3.154 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372895 -0.0065699732 -0.0065699732 0.00040628686 -0.00064081022 0.00065003836 0.0012096324 -0.0065699732 0 372900 -0.0065699732 -0.0065699732 0.00019712911 -0.0005549529 0.00040330175 0.00074303848 -0.0065699732 0 373000 -0.0065699734 -0.0065699734 4.3593606e-08 -4.3073225e-07 5.1356415e-07 4.7948926e-08 -0.0065699734 0 373100 -0.0065699735 -0.0065699735 4.3576188e-08 9.7797786e-07 -7.0993289e-07 -1.3731641e-07 -0.0065699735 0 373200 -0.0065699736 -0.0065699736 4.2580243e-08 9.573001e-07 -6.9599007e-07 -1.335693e-07 -0.0065699736 0 373300 -0.0065699737 -0.0065699737 4.1601248e-08 9.3354422e-07 -6.7864982e-07 -1.3009065e-07 -0.0065699737 0 373400 -0.0065699738 -0.0065699738 4.0642794e-08 9.1051126e-07 -6.6183978e-07 -1.267431e-07 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-3.054169e-08 -0.0065699785 0 382700 -0.0065699786 -0.0065699786 6.3428539e-09 1.8292653e-07 -1.3360692e-07 -3.0291048e-08 -0.0065699786 0 382800 -0.0065699786 -0.0065699786 6.2497119e-09 1.8102749e-07 -1.3223306e-07 -3.0045289e-08 -0.0065699786 0 382895 -0.0065699787 -0.0065699787 6.1631074e-09 1.7925962e-07 -1.3095409e-07 -2.9816216e-08 -0.0065699787 0 Loop time of 42.6358 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656997317587 -0.0065699786563 -0.00656997865666 Force two-norm initial, final = 4.13721e-06 6.00097e-07 Force max component initial, final = 3.19203e-06 1.04359e-07 Final line search alpha, max atom move = 1 1.04359e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.444 | 38.444 | 38.444 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0624 | 1.0624 | 1.0624 | 0.0 | 2.49 Output | 0.023872 | 0.023872 | 0.023872 | 0.0 | 0.06 Modify | 0.072347 | 0.072347 | 0.072347 | 0.0 | 0.17 Other | | 3.033 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382895 -0.0065696884 -0.0065696884 0.00039536837 -0.00061271097 0.00062221984 0.0011765962 -0.0065696884 0 382900 -0.0065696885 -0.0065696885 0.00019184211 -0.00053185438 0.00038470824 0.00072267249 -0.0065696885 0 383000 -0.0065696887 -0.0065696887 4.4736925e-08 -3.7283075e-07 4.6465225e-07 4.238927e-08 -0.0065696887 0 383100 -0.0065696888 -0.0065696888 4.4676106e-08 9.7368204e-07 -7.0247916e-07 -1.3717457e-07 -0.0065696888 0 383200 -0.0065696889 -0.0065696889 4.3645494e-08 9.5301584e-07 -6.8861067e-07 -1.3346868e-07 -0.0065696889 0 383300 -0.006569689 -0.006569689 4.2633473e-08 9.2943526e-07 -6.7150906e-07 -1.3002578e-07 -0.006569689 0 383400 -0.006569689 -0.006569689 4.1643522e-08 9.0657217e-07 -6.5493007e-07 -1.2671154e-07 -0.006569689 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-3.0951326e-08 -0.0065696938 0 392700 -0.0065696938 -0.0065696938 6.5486125e-09 1.8380907e-07 -1.3346274e-07 -3.0700492e-08 -0.0065696938 0 392800 -0.0065696938 -0.0065696938 6.4535528e-09 1.8191873e-07 -1.3210355e-07 -3.0454524e-08 -0.0065696938 0 392895 -0.0065696939 -0.0065696939 6.3651494e-09 1.8015891e-07 -1.3083818e-07 -3.0225288e-08 -0.0065696939 0 Loop time of 42.7817 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656968844384 -0.00656969388082 -0.00656969388118 Force two-norm initial, final = 4.00542e-06 6.03326e-07 Force max component initial, final = 3.10494e-06 1.03273e-07 Final line search alpha, max atom move = 1 1.03273e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.401 | 38.401 | 38.401 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0417 | 1.0417 | 1.0417 | 0.0 | 2.43 Output | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 0.01 Modify | 0.088622 | 0.088622 | 0.088622 | 0.0 | 0.21 Other | | 3.247 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392895 -0.006569413 -0.006569413 0.00038332785 -0.0005844104 0.00059410136 0.0011402926 -0.006569413 0 392900 -0.006569413 -0.006569413 0.00018600985 -0.00050840041 0.00036612083 0.00070030912 -0.006569413 0 393000 -0.0065694132 -0.0065694132 4.5584523e-08 -3.1940007e-07 4.1895354e-07 3.7200098e-08 -0.0065694132 0 393100 -0.0065694133 -0.0065694133 4.5483213e-08 9.6447904e-07 -6.9177519e-07 -1.3625421e-07 -0.0065694133 0 393200 -0.0065694134 -0.0065694134 4.4425392e-08 9.4394788e-07 -6.7806171e-07 -1.3261e-07 -0.0065694134 0 393300 -0.0065694135 -0.0065694135 4.338762e-08 9.2066335e-07 -6.6127838e-07 -1.292221e-07 -0.0065694135 0 393400 -0.0065694136 -0.0065694136 4.2373256e-08 8.9808705e-07 -6.4500758e-07 -1.259597e-07 -0.0065694136 0 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1.8571784e-07 -1.3408097e-07 -3.1190218e-08 -0.0065694182 0 402700 -0.0065694183 -0.0065694183 6.7170223e-09 1.838062e-07 -1.3271447e-07 -3.0940656e-08 -0.0065694183 0 402800 -0.0065694183 -0.0065694183 6.6206276e-09 1.8193402e-07 -1.3137619e-07 -3.0695947e-08 -0.0065694183 0 402895 -0.0065694184 -0.0065694184 6.5309874e-09 1.8019104e-07 -1.3013024e-07 -3.0467844e-08 -0.0065694184 0 Loop time of 42.7201 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656941298416 -0.00656941834998 -0.00656941835035 Force two-norm initial, final = 3.86602e-06 6.04868e-07 Force max component initial, final = 3.00921e-06 1.02131e-07 Final line search alpha, max atom move = 1 1.02131e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.584 | 38.584 | 38.584 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9232 | 0.9232 | 0.9232 | 0.0 | 2.16 Output | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.01 Modify | 0.064072 | 0.064072 | 0.064072 | 0.0 | 0.15 Other | | 3.146 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402895 -0.0065691475 -0.0065691475 0.00037024183 -0.00055594605 0.00056572532 0.0011009462 -0.0065691475 0 402900 -0.0065691475 -0.0065691475 0.00017966935 -0.00048463385 0.00034755573 0.00067608618 -0.0065691475 0 403000 -0.0065691477 -0.0065691477 4.6125942e-08 -2.7038946e-07 3.7637703e-07 3.2390259e-08 -0.0065691477 0 403100 -0.0065691478 -0.0065691478 4.5987542e-08 9.505173e-07 -6.7797683e-07 -1.3457785e-07 -0.0065691478 0 403200 -0.0065691479 -0.0065691479 4.4910303e-08 9.3024048e-07 -6.6449482e-07 -1.3101475e-07 -0.0065691479 0 403300 -0.006569148 -0.006569148 4.3854382e-08 9.0736837e-07 -6.4810508e-07 -1.2770014e-07 -0.006569148 0 403400 -0.006569148 -0.006569148 4.282297e-08 8.8519163e-07 -6.3221543e-07 -1.2450729e-07 -0.006569148 0 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-0.0065691527 0 412700 -0.0065691527 -0.0065691527 6.8458275e-09 1.8293227e-07 -1.3138239e-07 -3.1012395e-08 -0.0065691527 0 412800 -0.0065691527 -0.0065691527 6.7487141e-09 1.8108742e-07 -1.3007094e-07 -3.077033e-08 -0.0065691527 0 412895 -0.0065691528 -0.0065691528 6.6584107e-09 1.7936984e-07 -1.2884993e-07 -3.0544677e-08 -0.0065691528 0 Loop time of 42.7898 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656914749312 -0.00656915276192 -0.00656915276228 Force two-norm initial, final = 3.71953e-06 6.04779e-07 Force max component initial, final = 2.90544e-06 1.01219e-07 Final line search alpha, max atom move = 1 1.01219e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.51 | 38.51 | 38.51 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97714 | 0.97714 | 0.97714 | 0.0 | 2.28 Output | 0.0035846 | 0.0035846 | 0.0035846 | 0.0 | 0.01 Modify | 0.03157 | 0.03157 | 0.03157 | 0.0 | 0.07 Other | | 3.268 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412895 -0.0065688926 -0.0065688926 0.00035618429 -0.00052735165 0.0005371304 0.0010587741 -0.0065688926 0 412900 -0.0065688927 -0.0065688927 0.00017285646 -0.00046059408 0.00032902683 0.00065013664 -0.0065688927 0 413000 -0.0065688928 -0.0065688928 4.6354005e-08 -2.2571382e-07 3.3681468e-07 2.7961153e-08 -0.0065688928 0 413100 -0.0065688929 -0.0065688929 4.6182298e-08 9.3196814e-07 -6.6124773e-07 -1.3217351e-07 -0.0065688929 0 413200 -0.006568893 -0.006568893 4.5093689e-08 9.1206011e-07 -6.4806926e-07 -1.2870978e-07 -0.006568893 0 413300 -0.0065688931 -0.0065688931 4.4027428e-08 8.8971192e-07 -6.321439e-07 -1.2548573e-07 -0.0065688931 0 413400 -0.0065688931 -0.0065688931 4.2986587e-08 8.6804277e-07 -6.1670396e-07 -1.2237905e-07 -0.0065688931 0 413500 -0.0065688932 -0.0065688932 4.1970789e-08 8.4703895e-07 -6.0174248e-07 -1.193841e-07 -0.0065688932 0 413600 -0.0065688933 -0.0065688933 4.0979682e-08 8.2667844e-07 -5.8724334e-07 -1.1649606e-07 -0.0065688933 0 413700 -0.0065688934 -0.0065688934 4.0012853e-08 8.0693993e-07 -5.7319098e-07 -1.137104e-07 -0.0065688934 0 413800 -0.0065688935 -0.0065688935 3.9069896e-08 7.8780288e-07 -5.5957039e-07 -1.110228e-07 -0.0065688935 0 413900 -0.0065688935 -0.0065688935 3.81504e-08 7.6924744e-07 -5.4636711e-07 -1.0842912e-07 -0.0065688935 0 414000 -0.0065688936 -0.0065688936 3.7253921e-08 7.5125441e-07 -5.3356718e-07 -1.0592547e-07 -0.0065688936 0 414100 -0.0065688937 -0.0065688937 3.6380019e-08 7.3380531e-07 -5.2115713e-07 -1.0350812e-07 -0.0065688937 0 414200 -0.0065688937 -0.0065688937 3.5528274e-08 7.1688229e-07 -5.0912397e-07 -1.0117351e-07 -0.0065688937 0 414300 -0.0065688938 -0.0065688938 3.4698199e-08 7.0046806e-07 -4.9745518e-07 -9.8918285e-08 -0.0065688938 0 414400 -0.0065688939 -0.0065688939 3.3889368e-08 6.8454596e-07 -4.8613865e-07 -9.6739207e-08 -0.0065688939 0 414500 -0.0065688939 -0.0065688939 3.3101325e-08 6.6909993e-07 -4.7516274e-07 -9.4633215e-08 -0.0065688939 0 414600 -0.006568894 -0.006568894 3.2333611e-08 6.5411439e-07 -4.6451617e-07 -9.259739e-08 -0.006568894 0 414700 -0.0065688941 -0.0065688941 3.1585773e-08 6.3957435e-07 -4.5418809e-07 -9.0628937e-08 -0.0065688941 0 414800 -0.0065688941 -0.0065688941 3.0857372e-08 6.2546531e-07 -4.44168e-07 -8.8725187e-08 -0.0065688941 0 414900 -0.0065688942 -0.0065688942 3.0147941e-08 6.1177326e-07 -4.3444581e-07 -8.6883629e-08 -0.0065688942 0 415000 -0.0065688943 -0.0065688943 2.9457053e-08 5.9848469e-07 -4.2501173e-07 -8.5101804e-08 -0.0065688943 0 415100 -0.0065688943 -0.0065688943 2.878425e-08 5.8558653e-07 -4.1585634e-07 -8.3377434e-08 -0.0065688943 0 415200 -0.0065688944 -0.0065688944 2.8129106e-08 5.7306613e-07 -4.0697054e-07 -8.1708267e-08 -0.0065688944 0 415300 -0.0065688944 -0.0065688944 2.7491195e-08 5.6091133e-07 -3.9834552e-07 -8.0092215e-08 -0.0065688944 0 415400 -0.0065688945 -0.0065688945 2.6870078e-08 5.4911033e-07 -3.8997283e-07 -7.8527265e-08 -0.0065688945 0 415500 -0.0065688946 -0.0065688946 2.6265352e-08 5.3765179e-07 -3.8184427e-07 -7.701146e-08 -0.0065688946 0 415600 -0.0065688946 -0.0065688946 2.5676584e-08 5.2652465e-07 -3.7395193e-07 -7.5542977e-08 -0.0065688946 0 415700 -0.0065688947 -0.0065688947 2.5103383e-08 5.1571835e-07 -3.6628817e-07 -7.4120036e-08 -0.0065688947 0 415800 -0.0065688947 -0.0065688947 2.4545343e-08 5.0522259e-07 -3.5884561e-07 -7.2740949e-08 -0.0065688947 0 415900 -0.0065688948 -0.0065688948 2.4002075e-08 4.9502745e-07 -3.5161713e-07 -7.1404096e-08 -0.0065688948 0 416000 -0.0065688948 -0.0065688948 2.3473193e-08 4.8512337e-07 -3.4459586e-07 -7.0107935e-08 -0.0065688948 0 416100 -0.0065688949 -0.0065688949 2.2958315e-08 4.7550106e-07 -3.3777515e-07 -6.8850961e-08 -0.0065688949 0 416200 -0.0065688949 -0.0065688949 2.245708e-08 4.6615159e-07 -3.3114858e-07 -6.7631766e-08 -0.0065688949 0 416300 -0.006568895 -0.006568895 2.1969118e-08 4.570663e-07 -3.2470995e-07 -6.6448998e-08 -0.006568895 0 416400 -0.006568895 -0.006568895 2.149407e-08 4.4823682e-07 -3.1845328e-07 -6.530133e-08 -0.006568895 0 416500 -0.0065688951 -0.0065688951 2.1031594e-08 4.3965507e-07 -3.1237276e-07 -6.4187528e-08 -0.0065688951 0 416600 -0.0065688951 -0.0065688951 2.0581358e-08 4.3131327e-07 -3.0646282e-07 -6.3106368e-08 -0.0065688951 0 416700 -0.0065688952 -0.0065688952 2.014302e-08 4.2320383e-07 -3.0071806e-07 -6.2056705e-08 -0.0065688952 0 416800 -0.0065688952 -0.0065688952 1.9716258e-08 4.1531946e-07 -2.9513325e-07 -6.1037437e-08 -0.0065688952 0 416900 -0.0065688953 -0.0065688953 1.9300763e-08 4.0765312e-07 -2.8970334e-07 -6.0047491e-08 -0.0065688953 0 417000 -0.0065688953 -0.0065688953 1.8896206e-08 4.0019798e-07 -2.8442348e-07 -5.9085879e-08 -0.0065688953 0 417100 -0.0065688954 -0.0065688954 1.8502312e-08 3.9294745e-07 -2.7928893e-07 -5.8151583e-08 -0.0065688954 0 417200 -0.0065688954 -0.0065688954 1.8118774e-08 3.8589516e-07 -2.7429515e-07 -5.7243689e-08 -0.0065688954 0 417300 -0.0065688955 -0.0065688955 1.7745299e-08 3.7903492e-07 -2.6943774e-07 -5.6361279e-08 -0.0065688955 0 417400 -0.0065688955 -0.0065688955 1.7381618e-08 3.723608e-07 -2.6471245e-07 -5.5503491e-08 -0.0065688955 0 417500 -0.0065688956 -0.0065688956 1.7027449e-08 3.6586701e-07 -2.6011517e-07 -5.4669487e-08 -0.0065688956 0 417600 -0.0065688956 -0.0065688956 1.6682532e-08 3.5954798e-07 -2.5564192e-07 -5.3858469e-08 -0.0065688956 0 417700 -0.0065688957 -0.0065688957 1.6346616e-08 3.5339835e-07 -2.5128884e-07 -5.3069661e-08 -0.0065688957 0 417800 -0.0065688957 -0.0065688957 1.6019436e-08 3.4741288e-07 -2.4705224e-07 -5.2302334e-08 -0.0065688957 0 417900 -0.0065688958 -0.0065688958 1.5700756e-08 3.4158653e-07 -2.4292851e-07 -5.1555748e-08 -0.0065688958 0 418000 -0.0065688958 -0.0065688958 1.5390332e-08 3.3591444e-07 -2.3891419e-07 -5.0829249e-08 -0.0065688958 0 418100 -0.0065688958 -0.0065688958 1.5087938e-08 3.3039187e-07 -2.3500592e-07 -5.0122143e-08 -0.0065688958 0 418200 -0.0065688959 -0.0065688959 1.4793344e-08 3.2501429e-07 -2.3120044e-07 -4.9433821e-08 -0.0065688959 0 418300 -0.0065688959 -0.0065688959 1.4506332e-08 3.1977726e-07 -2.2749462e-07 -4.8763647e-08 -0.0065688959 0 418400 -0.006568896 -0.006568896 1.422668e-08 3.1467653e-07 -2.2388542e-07 -4.8111066e-08 -0.006568896 0 418500 -0.006568896 -0.006568896 1.3954196e-08 3.0970795e-07 -2.203699e-07 -4.7475468e-08 -0.006568896 0 418600 -0.0065688961 -0.0065688961 1.3688669e-08 3.0486754e-07 -2.169452e-07 -4.6856331e-08 -0.0065688961 0 418700 -0.0065688961 -0.0065688961 1.3429904e-08 3.0015143e-07 -2.136086e-07 -4.625312e-08 -0.0065688961 0 418800 -0.0065688962 -0.0065688962 1.3177712e-08 2.955559e-07 -2.1035743e-07 -4.5665331e-08 -0.0065688962 0 418900 -0.0065688962 -0.0065688962 1.2931899e-08 2.9107729e-07 -2.0718912e-07 -4.5092477e-08 -0.0065688962 0 419000 -0.0065688962 -0.0065688962 1.2692295e-08 2.8671213e-07 -2.0410117e-07 -4.4534076e-08 -0.0065688962 0 419100 -0.0065688963 -0.0065688963 1.2458726e-08 2.8245703e-07 -2.0109118e-07 -4.3989675e-08 -0.0065688963 0 419200 -0.0065688963 -0.0065688963 1.223101e-08 2.7830869e-07 -1.9815682e-07 -4.3458836e-08 -0.0065688963 0 419300 -0.0065688964 -0.0065688964 1.2008993e-08 2.7426396e-07 -1.9529582e-07 -4.2941159e-08 -0.0065688964 0 419400 -0.0065688964 -0.0065688964 1.1792511e-08 2.7031976e-07 -1.9250603e-07 -4.2436197e-08 -0.0065688964 0 419500 -0.0065688964 -0.0065688964 1.1581399e-08 2.6647311e-07 -1.8978533e-07 -4.1943587e-08 -0.0065688964 0 419600 -0.0065688965 -0.0065688965 1.1375523e-08 2.6272113e-07 -1.8713164e-07 -4.1462924e-08 -0.0065688965 0 419700 -0.0065688965 -0.0065688965 1.1174732e-08 2.5906106e-07 -1.8454302e-07 -4.0993846e-08 -0.0065688965 0 419800 -0.0065688966 -0.0065688966 1.0978863e-08 2.5549016e-07 -1.8201754e-07 -4.053603e-08 -0.0065688966 0 419900 -0.0065688966 -0.0065688966 1.0787807e-08 2.5200587e-07 -1.7955336e-07 -4.0089088e-08 -0.0065688966 0 420000 -0.0065688967 -0.0065688967 1.060141e-08 2.4860563e-07 -1.7714867e-07 -3.9652726e-08 -0.0065688967 0 420100 -0.0065688967 -0.0065688967 1.0419547e-08 2.45287e-07 -1.7480175e-07 -3.9226608e-08 -0.0065688967 0 420200 -0.0065688967 -0.0065688967 1.024209e-08 2.4204759e-07 -1.725109e-07 -3.8810429e-08 -0.0065688967 0 420300 -0.0065688968 -0.0065688968 1.0068912e-08 2.3888516e-07 -1.7027451e-07 -3.8403904e-08 -0.0065688968 0 420400 -0.0065688968 -0.0065688968 9.8999078e-09 2.3579744e-07 -1.68091e-07 -3.8006717e-08 -0.0065688968 0 420500 -0.0065688969 -0.0065688969 9.7349453e-09 2.3278228e-07 -1.6595883e-07 -3.7618622e-08 -0.0065688969 0 420600 -0.0065688969 -0.0065688969 9.5739173e-09 2.2983762e-07 -1.6387654e-07 -3.7239332e-08 -0.0065688969 0 420700 -0.0065688969 -0.0065688969 9.4167139e-09 2.2696143e-07 -1.6184268e-07 -3.68686e-08 -0.0065688969 0 420800 -0.006568897 -0.006568897 9.2632395e-09 2.2415176e-07 -1.5985589e-07 -3.6506155e-08 -0.006568897 0 420900 -0.006568897 -0.006568897 9.1133703e-09 2.2140671e-07 -1.5791481e-07 -3.615178e-08 -0.006568897 0 421000 -0.006568897 -0.006568897 8.9670213e-09 2.1872444e-07 -1.5601814e-07 -3.5805233e-08 -0.006568897 0 421100 -0.0065688971 -0.0065688971 8.8240954e-09 2.1610318e-07 -1.5416463e-07 -3.5466269e-08 -0.0065688971 0 421200 -0.0065688971 -0.0065688971 8.6844903e-09 2.1354123e-07 -1.5235306e-07 -3.5134698e-08 -0.0065688971 0 421300 -0.0065688972 -0.0065688972 8.5481203e-09 2.1103689e-07 -1.5058223e-07 -3.48103e-08 -0.0065688972 0 421400 -0.0065688972 -0.0065688972 8.4148898e-09 2.0858854e-07 -1.4885101e-07 -3.4492864e-08 -0.0065688972 0 421500 -0.0065688972 -0.0065688972 8.2847196e-09 2.0619464e-07 -1.4715829e-07 -3.4182191e-08 -0.0065688972 0 421600 -0.0065688973 -0.0065688973 8.1575269e-09 2.0385368e-07 -1.4550301e-07 -3.3878097e-08 -0.0065688973 0 421700 -0.0065688973 -0.0065688973 8.0332272e-09 2.0156415e-07 -1.4388408e-07 -3.3580384e-08 -0.0065688973 0 421800 -0.0065688974 -0.0065688974 7.9117497e-09 1.9932467e-07 -1.4230053e-07 -3.3288885e-08 -0.0065688974 0 421900 -0.0065688974 -0.0065688974 7.7929972e-09 1.9713381e-07 -1.4075139e-07 -3.3003426e-08 -0.0065688974 0 422000 -0.0065688974 -0.0065688974 7.6769152e-09 1.9499027e-07 -1.3923569e-07 -3.2723833e-08 -0.0065688974 0 422100 -0.0065688975 -0.0065688975 7.5634268e-09 1.9289275e-07 -1.3775252e-07 -3.2449948e-08 -0.0065688975 0 422200 -0.0065688975 -0.0065688975 7.4524585e-09 1.9083997e-07 -1.3630099e-07 -3.2181602e-08 -0.0065688975 0 422300 -0.0065688975 -0.0065688975 7.3439509e-09 1.8883073e-07 -1.3488021e-07 -3.191866e-08 -0.0065688975 0 422400 -0.0065688976 -0.0065688976 7.2378276e-09 1.8686383e-07 -1.3348939e-07 -3.1660961e-08 -0.0065688976 0 422500 -0.0065688976 -0.0065688976 7.1340276e-09 1.8493815e-07 -1.3212769e-07 -3.1408377e-08 -0.0065688976 0 422600 -0.0065688977 -0.0065688977 7.0324838e-09 1.8305254e-07 -1.3079432e-07 -3.1160761e-08 -0.0065688977 0 422700 -0.0065688977 -0.0065688977 6.9331539e-09 1.8120596e-07 -1.2948853e-07 -3.091797e-08 -0.0065688977 0 422800 -0.0065688977 -0.0065688977 6.8359598e-09 1.7939733e-07 -1.2820957e-07 -3.0679883e-08 -0.0065688977 0 422895 -0.0065688978 -0.0065688978 6.7455652e-09 1.777134e-07 -1.2701876e-07 -3.0457946e-08 -0.0065688978 0 Loop time of 42.8811 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656889261182 -0.00656889775971 -0.00656889776008 Force two-norm initial, final = 3.56646e-06 6.03112e-07 Force max component initial, final = 2.79421e-06 1e-07 Final line search alpha, max atom move = 1 1e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.669 | 38.669 | 38.669 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80639 | 0.80639 | 0.80639 | 0.0 | 1.88 Output | 0.0035295 | 0.0035295 | 0.0035295 | 0.0 | 0.01 Modify | 0.088706 | 0.088706 | 0.088706 | 0.0 | 0.21 Other | | 3.314 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422895 -0.0065686489 -0.0065686489 0.00034122664 -0.00049865733 0.00050835182 0.0010139854 -0.0065686489 0 422900 -0.006568649 -0.006568649 0.00016560578 -0.00043631722 0.0003105459 0.00062258866 -0.006568649 0 423000 -0.0065686491 -0.0065686491 4.6264586e-08 -1.8525796e-07 3.0014427e-07 2.3907444e-08 -0.0065686491 0 423100 -0.0065686492 -0.0065686492 4.6063725e-08 9.0902218e-07 -6.4175707e-07 -1.2907394e-07 -0.0065686492 0 423200 -0.0065686493 -0.0065686493 4.4971925e-08 8.8959205e-07 -6.2894964e-07 -1.2572663e-07 -0.0065686493 0 423300 -0.0065686493 -0.0065686493 4.3903304e-08 8.678739e-07 -6.1355478e-07 -1.2260921e-07 -0.0065686493 0 423400 -0.0065686494 -0.0065686494 4.2860736e-08 8.4681519e-07 -5.9862868e-07 -1.196043e-07 -0.0065686494 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-3.326367e-08 -0.0065686535 0 431800 -0.0065686535 -0.0065686535 7.95029e-09 1.9631629e-07 -1.3948668e-07 -3.2978745e-08 -0.0065686535 0 431900 -0.0065686536 -0.0065686536 7.8322828e-09 1.9418048e-07 -1.3798392e-07 -3.2699707e-08 -0.0065686536 0 432000 -0.0065686536 -0.0065686536 7.7169143e-09 1.920907e-07 -1.3651356e-07 -3.2426405e-08 -0.0065686536 0 432100 -0.0065686536 -0.0065686536 7.6041167e-09 1.9004569e-07 -1.3507469e-07 -3.2158658e-08 -0.0065686536 0 432200 -0.0065686537 -0.0065686537 7.4938152e-09 1.8804423e-07 -1.3366645e-07 -3.1896334e-08 -0.0065686537 0 432300 -0.0065686537 -0.0065686537 7.3859505e-09 1.8608513e-07 -1.3228801e-07 -3.1639267e-08 -0.0065686537 0 432400 -0.0065686538 -0.0065686538 7.280448e-09 1.8416723e-07 -1.3093856e-07 -3.1387333e-08 -0.0065686538 0 432500 -0.0065686538 -0.0065686538 7.1772489e-09 1.8228943e-07 -1.296173e-07 -3.1140386e-08 -0.0065686538 0 432600 -0.0065686538 -0.0065686538 7.0762973e-09 1.8045064e-07 -1.2832348e-07 -3.0898273e-08 -0.0065686538 0 432700 -0.0065686539 -0.0065686539 6.977523e-09 1.7864983e-07 -1.2705638e-07 -3.0660883e-08 -0.0065686539 0 432800 -0.0065686539 -0.0065686539 6.8808772e-09 1.7688596e-07 -1.2581525e-07 -3.0428077e-08 -0.0065686539 0 432895 -0.0065686539 -0.0065686539 6.7909765e-09 1.7524362e-07 -1.2465962e-07 -3.0211065e-08 -0.0065686539 0 Loop time of 42.714 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656864892897 -0.00656865393418 -0.00656865393454 Force two-norm initial, final = 3.40731e-06 5.9992e-07 Force max component initial, final = 2.67607e-06 9.84897e-08 Final line search alpha, max atom move = 1 9.84897e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.025 | 38.025 | 38.025 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.047 | 1.047 | 1.047 | 0.0 | 2.45 Output | 0.003638 | 0.003638 | 0.003638 | 0.0 | 0.01 Modify | 0.031589 | 0.031589 | 0.031589 | 0.0 | 0.07 Other | | 3.607 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432895 -0.006568417 -0.006568417 0.00032543767 -0.00046988986 0.00047942141 0.00096678146 -0.006568417 0 432900 -0.006568417 -0.006568417 0.00015795063 -0.00041183624 0.0002921227 0.00059356543 -0.006568417 0 433000 -0.0065684171 -0.0065684171 4.585649e-08 -1.488807e-07 2.6623212e-07 2.0218052e-08 -0.0065684171 0 433100 -0.0065684172 -0.0065684172 4.5630859e-08 8.8188609e-07 -6.196775e-07 -1.2531601e-07 -0.0065684172 0 433200 -0.0065684173 -0.0065684173 4.4544155e-08 8.630372e-07 -6.0730392e-07 -1.2210082e-07 -0.0065684173 0 433300 -0.0065684174 -0.0065684174 4.3481188e-08 8.4204949e-07 -5.9250103e-07 -1.191049e-07 -0.0065684174 0 433400 -0.0065684175 -0.0065684175 4.2444691e-08 8.2169851e-07 -5.781483e-07 -1.1621614e-07 -0.0065684175 0 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-0.0065684217 0 442700 -0.0065684218 -0.0065684218 6.9778326e-09 1.752899e-07 -1.2411059e-07 -3.0245818e-08 -0.0065684218 0 442800 -0.0065684218 -0.0065684218 6.8823634e-09 1.7357895e-07 -1.2291231e-07 -3.0019546e-08 -0.0065684218 0 442895 -0.0065684218 -0.0065684218 6.7935499e-09 1.7198579e-07 -1.2179653e-07 -2.9808603e-08 -0.0065684218 0 Loop time of 42.6651 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656841698355 -0.00656842182649 -0.00656842182684 Force two-norm initial, final = 3.24259e-06 5.95257e-07 Force max component initial, final = 2.55155e-06 9.67005e-08 Final line search alpha, max atom move = 1 9.67005e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.149 | 38.149 | 38.149 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0006 | 1.0006 | 1.0006 | 0.0 | 2.35 Output | 0.02394 | 0.02394 | 0.02394 | 0.0 | 0.06 Modify | 0.051917 | 0.051917 | 0.051917 | 0.0 | 0.12 Other | | 3.44 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442895 -0.0065681973 -0.0065681973 0.00030888353 -0.00044107287 0.00045036786 0.00091735559 -0.0065681973 0 442900 -0.0065681973 -0.0065681973 0.0001499231 -0.00038718118 0.00027376517 0.00056318532 -0.0065681973 0 443000 -0.0065681974 -0.0065681974 4.5131249e-08 -1.1641852e-07 2.3493548e-07 1.6876789e-08 -0.0065681974 0 443100 -0.0065681975 -0.0065681975 4.488543e-08 8.5077964e-07 -5.9518336e-07 -1.2094e-07 -0.0065681975 0 443200 -0.0065681976 -0.0065681976 4.3812079e-08 8.3260925e-07 -5.8330178e-07 -1.1787123e-07 -0.0065681976 0 443300 -0.0065681976 -0.0065681976 4.2762802e-08 8.1244635e-07 -5.6914758e-07 -1.1501037e-07 -0.0065681976 0 443400 -0.0065681977 -0.0065681977 4.1740138e-08 7.9289455e-07 -5.5542319e-07 -1.1225094e-07 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-0.0065682018 0 452700 -0.0065682019 -0.0065682019 6.933331e-09 1.7115517e-07 -1.2067666e-07 -2.9678519e-08 -0.0065682019 0 452800 -0.0065682019 -0.0065682019 6.8396556e-09 1.6950486e-07 -1.1952596e-07 -2.9459937e-08 -0.0065682019 0 452895 -0.0065682019 -0.0065682019 6.7525106e-09 1.6796811e-07 -1.1845442e-07 -2.9256162e-08 -0.0065682019 0 Loop time of 42.7302 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065681972675 -0.00656820193083 -0.00656820193117 Force two-norm initial, final = 3.07275e-06 5.89178e-07 Force max component initial, final = 2.42115e-06 9.46463e-08 Final line search alpha, max atom move = 1 9.46463e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.451 | 38.451 | 38.451 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0747 | 1.0747 | 1.0747 | 0.0 | 2.52 Output | 0.0034971 | 0.0034971 | 0.0034971 | 0.0 | 0.01 Modify | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.34 Other | | 3.055 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452895 -0.0065679902 -0.0065679902 0.00029162779 -0.00041222705 0.00042121692 0.0008658935 -0.0065679902 0 452900 -0.0065679903 -0.0065679903 0.00014155402 -0.00036237931 0.00025547951 0.00053156188 -0.0065679903 0 453000 -0.0065679904 -0.0065679904 4.4092898e-08 -8.7689047e-08 2.0610455e-07 1.3863194e-08 -0.0065679904 0 453100 -0.0065679904 -0.0065679904 4.3831618e-08 8.159331e-07 -5.6844928e-07 -1.1598897e-07 -0.0065679904 0 453200 -0.0065679905 -0.0065679905 4.2779817e-08 7.9853211e-07 -5.5711315e-07 -1.1307951e-07 -0.0065679905 0 453300 -0.0065679906 -0.0065679906 4.1752159e-08 7.7928209e-07 -5.4365965e-07 -1.1036597e-07 -0.0065679906 0 453400 -0.0065679906 -0.0065679906 4.0751022e-08 7.6061492e-07 -5.3061409e-07 -1.0774777e-07 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-2.9179553e-08 -0.0065679946 0 462700 -0.0065679946 -0.0065679946 6.8436057e-09 1.6627725e-07 -1.1678078e-07 -2.8965649e-08 -0.0065679946 0 462800 -0.0065679947 -0.0065679947 6.7523444e-09 1.6469495e-07 -1.1568204e-07 -2.8755876e-08 -0.0065679947 0 462895 -0.0065679947 -0.0065679947 6.6674432e-09 1.6322143e-07 -1.1465882e-07 -2.856028e-08 -0.0065679947 0 Loop time of 42.7365 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656799022824 -0.00656799469694 -0.00656799469728 Force two-norm initial, final = 2.89828e-06 5.81739e-07 Force max component initial, final = 2.28538e-06 9.23401e-08 Final line search alpha, max atom move = 1 9.23401e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.21 | 38.21 | 38.21 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.42 Output | 0.0033963 | 0.0033963 | 0.0033963 | 0.0 | 0.01 Modify | 0.051645 | 0.051645 | 0.051645 | 0.0 | 0.12 Other | | 3.44 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462895 -0.0065677963 -0.0065677963 0.00027373148 -0.00038337036 0.00039199151 0.00081257329 -0.0065677963 0 462900 -0.0065677963 -0.0065677963 0.00013287301 -0.00033745532 0.00023727034 0.00049880399 -0.0065677963 0 463000 -0.0065677964 -0.0065677964 4.2747832e-08 -6.2493972e-08 1.7958429e-07 1.1153176e-08 -0.0065677964 0 463100 -0.0065677965 -0.0065677965 4.2475868e-08 7.7758482e-07 -5.3964894e-07 -1.1050827e-07 -0.0065677965 0 463200 -0.0065677965 -0.0065677965 4.1453667e-08 7.6103761e-07 -5.2890703e-07 -1.0776957e-07 -0.0065677965 0 463300 -0.0065677966 -0.0065677966 4.045543e-08 7.4278214e-07 -5.1620161e-07 -1.0521424e-07 -0.0065677966 0 463400 -0.0065677966 -0.0065677966 3.9483363e-08 7.2507878e-07 -5.0388084e-07 -1.0274785e-07 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-0.0065678004 0 472700 -0.0065678005 -0.0065678005 6.7085818e-09 1.6068999e-07 -1.1244952e-07 -2.8114724e-08 -0.0065678005 0 472800 -0.0065678005 -0.0065678005 6.6203502e-09 1.5918258e-07 -1.1140679e-07 -2.7914741e-08 -0.0065678005 0 472895 -0.0065678005 -0.0065678005 6.5382529e-09 1.5777875e-07 -1.104357e-07 -2.7728291e-08 -0.0065678005 0 Loop time of 42.816 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065677962712 -0.00656780053257 -0.00656780053289 Force two-norm initial, final = 2.71963e-06 5.72994e-07 Force max component initial, final = 2.14469e-06 8.97945e-08 Final line search alpha, max atom move = 1 8.97945e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.444 | 38.444 | 38.444 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.216 | 1.216 | 1.216 | 0.0 | 2.84 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.06 Modify | 0.010941 | 0.010941 | 0.010941 | 0.0 | 0.03 Other | | 3.122 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472895 -0.0065676158 -0.0065676158 0.00025525317 -0.00035451828 0.00036271199 0.00075756578 -0.0065676158 0 472900 -0.0065676158 -0.0065676158 0.00012390849 -0.00031243146 0.00021914086 0.00046501606 -0.0065676158 0 473000 -0.0065676159 -0.0065676159 4.1104572e-08 -4.0621883e-08 1.5521596e-07 8.7196371e-09 -0.0065676159 0 473100 -0.0065676159 -0.0065676159 4.0826715e-08 7.3597924e-07 -5.089541e-07 -1.0454499e-07 -0.0065676159 0 473200 -0.006567616 -0.006567616 3.9841965e-08 7.2036349e-07 -4.9885057e-07 -1.0198703e-07 -0.006567616 0 473300 -0.006567616 -0.006567616 3.8880747e-08 7.0317775e-07 -4.8693608e-07 -9.9599427e-08 -0.006567616 0 473400 -0.0065676161 -0.0065676161 3.7945099e-08 6.865111e-07 -4.7538167e-07 -9.7294135e-08 -0.0065676161 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-0.0065676197 0 482700 -0.0065676197 -0.0065676197 6.5285094e-09 1.5442919e-07 -1.0770971e-07 -2.7133946e-08 -0.0065676197 0 482800 -0.0065676198 -0.0065676198 6.4438787e-09 1.5300312e-07 -1.0672676e-07 -2.694473e-08 -0.0065676198 0 482895 -0.0065676198 -0.0065676198 6.3651242e-09 1.5167495e-07 -1.0581127e-07 -2.6768307e-08 -0.0065676198 0 Loop time of 42.919 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656761576208 -0.00656761980579 -0.0065676198061 Force two-norm initial, final = 2.53727e-06 5.63002e-07 Force max component initial, final = 1.99954e-06 8.70218e-08 Final line search alpha, max atom move = 1 8.70218e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.631 | 38.631 | 38.631 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86191 | 0.86191 | 0.86191 | 0.0 | 2.01 Output | 0.019624 | 0.019624 | 0.019624 | 0.0 | 0.05 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.30 Other | | 3.277 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482895 -0.006567449 -0.006567449 0.00023624906 -0.00032568393 0.00033339632 0.00070103478 -0.006567449 0 482900 -0.006567449 -0.006567449 0.00011468775 -0.00028732779 0.00020109292 0.00043029813 -0.006567449 0 483000 -0.0065674491 -0.0065674491 3.917359e-08 -2.1850662e-08 1.3283836e-07 6.5330762e-09 -0.0065674491 0 483100 -0.0065674492 -0.0065674492 3.8894599e-08 6.9136506e-07 -4.7653379e-07 -9.8147482e-08 -0.0065674492 0 483200 -0.0065674492 -0.0065674492 3.7954894e-08 6.7675181e-07 -4.6710835e-07 -9.5778774e-08 -0.0065674492 0 483300 -0.0065674493 -0.0065674493 3.7038037e-08 6.6070435e-07 -4.5602317e-07 -9.356707e-08 -0.0065674493 0 483400 -0.0065674493 -0.0065674493 3.6145887e-08 6.4514091e-07 -4.4527238e-07 -9.1430865e-08 -0.0065674493 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-2.6213242e-08 -0.0065674528 0 492700 -0.0065674528 -0.0065674528 6.3039137e-09 1.4753224e-07 -1.025883e-07 -2.6032201e-08 -0.0065674528 0 492800 -0.0065674528 -0.0065674528 6.2234497e-09 1.461935e-07 -1.0166855e-07 -2.5854598e-08 -0.0065674528 0 492895 -0.0065674528 -0.0065674528 6.1485686e-09 1.4494658e-07 -1.0081189e-07 -2.5688984e-08 -0.0065674528 0 Loop time of 42.9867 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656744902917 -0.00656745284723 -0.00656745284753 Force two-norm initial, final = 2.35164e-06 5.5182e-07 Force max component initial, final = 1.85036e-06 8.40341e-08 Final line search alpha, max atom move = 1 8.40341e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.356 | 38.356 | 38.356 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0384 | 1.0384 | 1.0384 | 0.0 | 2.42 Output | 0.023847 | 0.023847 | 0.023847 | 0.0 | 0.06 Modify | 0.0681 | 0.0681 | 0.0681 | 0.0 | 0.16 Other | | 3.5 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492895 -0.0065672964 -0.0065672964 0.00021677311 -0.00029687834 0.00030406023 0.00064313744 -0.0065672964 0 492900 -0.0065672964 -0.0065672964 0.00010523702 -0.00026216227 0.00018312716 0.00039474618 -0.0065672964 0 493000 -0.0065672964 -0.0065672964 3.6967153e-08 -5.9495499e-09 1.122889e-07 4.5621079e-09 -0.0065672964 0 493100 -0.0065672965 -0.0065672965 3.6691697e-08 6.4399386e-07 -4.4255382e-07 -9.136495e-08 -0.0065672965 0 493200 -0.0065672966 -0.0065672966 3.5804311e-08 6.3044731e-07 -4.3384176e-07 -8.9192609e-08 -0.0065672966 0 493300 -0.0065672966 -0.0065672966 3.4938858e-08 6.1560011e-07 -4.2361995e-07 -8.7163588e-08 -0.0065672966 0 493400 -0.0065672966 -0.0065672966 3.4097019e-08 6.0120006e-07 -4.1370587e-07 -8.520313e-08 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-9.7983117e-08 -2.498727e-08 -0.0065672999 0 502700 -0.0065672999 -0.0065672999 6.0356108e-09 1.4003791e-07 -9.7112214e-08 -2.4818867e-08 -0.0065672999 0 502800 -0.0065672999 -0.0065672999 5.9598542e-09 1.3879203e-07 -9.6258817e-08 -2.4653646e-08 -0.0065672999 0 502895 -0.0065673 -0.0065673 5.889341e-09 1.376315e-07 -9.5463896e-08 -2.4499577e-08 -0.0065673 0 Loop time of 42.8753 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656729636535 -0.00656729995212 -0.00656729995241 Force two-norm initial, final = 2.16322e-06 5.3951e-07 Force max component initial, final = 1.69756e-06 8.08429e-08 Final line search alpha, max atom move = 1 8.08429e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.124 | 38.124 | 38.124 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0139 | 1.0139 | 1.0139 | 0.0 | 2.36 Output | 0.0033855 | 0.0033855 | 0.0033855 | 0.0 | 0.01 Modify | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.26 Other | | 3.621 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502895 -0.006567158 -0.006567158 0.00019687715 -0.00026811058 0.00027471739 0.00058402464 -0.006567158 0 502900 -0.006567158 -0.006567158 9.5581486e-05 -0.00023695098 0.00016524313 0.00035845231 -0.006567158 0 503000 -0.0065671581 -0.0065671581 3.4499125e-08 7.3189316e-09 9.3404517e-08 2.7739254e-09 -0.0065671581 0 503100 -0.0065671581 -0.0065671581 3.4231733e-08 5.941187e-07 -4.0717636e-07 -8.424714e-08 -0.0065671581 0 503200 -0.0065671582 -0.0065671582 3.3403613e-08 5.8169634e-07 -3.992087e-07 -8.2276803e-08 -0.0065671582 0 503300 -0.0065671582 -0.0065671582 3.2596261e-08 5.681048e-07 -3.8988011e-07 -8.0435908e-08 -0.0065671582 0 503400 -0.0065671583 -0.0065671583 3.1811184e-08 5.5492192e-07 -3.8083177e-07 -7.8656598e-08 -0.0065671583 0 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-0.0065671613 0 512700 -0.0065671613 -0.0065671613 5.7246923e-09 1.3198616e-07 -9.1308286e-08 -2.3503799e-08 -0.0065671613 0 512800 -0.0065671614 -0.0065671614 5.6541472e-09 1.3083816e-07 -9.0524073e-08 -2.3351647e-08 -0.0065671614 0 512895 -0.0065671614 -0.0065671614 5.5884823e-09 1.2976873e-07 -8.9793529e-08 -2.3209751e-08 -0.0065671614 0 Loop time of 42.7251 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656715803011 -0.00656716138223 -0.00656716138251 Force two-norm initial, final = 1.9725e-06 5.26134e-07 Force max component initial, final = 1.54156e-06 7.74597e-08 Final line search alpha, max atom move = 1 7.74597e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.975 | 37.975 | 37.975 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0488 | 1.0488 | 1.0488 | 0.0 | 2.45 Output | 0.0033607 | 0.0033607 | 0.0033607 | 0.0 | 0.01 Modify | 0.063941 | 0.063941 | 0.063941 | 0.0 | 0.15 Other | | 3.634 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512895 -0.0065670343 -0.0065670343 0.00017661103 -0.00023938796 0.00024537965 0.0005238414 -0.0065670343 0 512900 -0.0065670343 -0.0065670343 8.5745371e-05 -0.00021170829 0.00014743938 0.00032150502 -0.0065670343 0 513000 -0.0065670343 -0.0065670343 3.1784822e-08 1.8197459e-08 7.6022272e-08 1.1347333e-09 -0.0065670343 0 513100 -0.0065670344 -0.0065670344 3.1529854e-08 5.4199318e-07 -3.7055969e-07 -7.6843936e-08 -0.0065670344 0 513200 -0.0065670344 -0.0065670344 3.0767529e-08 5.3074575e-07 -3.6336328e-07 -7.5079884e-08 -0.0065670344 0 513300 -0.0065670344 -0.0065670344 3.0024603e-08 5.1845875e-07 -3.5495369e-07 -7.3431248e-08 -0.0065670344 0 513400 -0.0065670345 -0.0065670345 2.9302369e-08 5.065405e-07 -3.4679619e-07 -7.1837201e-08 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-2.2238332e-08 -0.0065670373 0 522700 -0.0065670373 -0.0065670373 5.3724949e-09 1.2341787e-07 -8.5203188e-08 -2.2097199e-08 -0.0065670373 0 522800 -0.0065670373 -0.0065670373 5.3076299e-09 1.2237232e-07 -8.4490705e-08 -2.1958723e-08 -0.0065670373 0 522895 -0.0065670374 -0.0065670374 5.2472579e-09 1.2139823e-07 -8.3826904e-08 -2.1829551e-08 -0.0065670374 0 Loop time of 42.7786 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656703425125 -0.00656703736768 -0.00656703736794 Force two-norm initial, final = 1.78003e-06 5.11756e-07 Force max component initial, final = 1.38272e-06 7.38956e-08 Final line search alpha, max atom move = 1 7.38956e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.273 | 38.273 | 38.273 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0376 | 1.0376 | 1.0376 | 0.0 | 2.43 Output | 0.023764 | 0.023764 | 0.023764 | 0.0 | 0.06 Modify | 0.072112 | 0.072112 | 0.072112 | 0.0 | 0.17 Other | | 3.372 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522895 -0.0065669252 -0.0065669252 0.00015602273 -0.0002107162 0.00021605712 0.00046272727 -0.0065669252 0 522900 -0.0065669252 -0.0065669252 7.5752025e-05 -0.00018644696 0.00012971356 0.00028398947 -0.0065669252 0 523000 -0.0065669253 -0.0065669253 2.8840856e-08 2.6932539e-08 5.9979919e-08 -3.8989022e-10 -0.0065669253 0 523100 -0.0065669253 -0.0065669253 2.8602465e-08 4.8787058e-07 -3.3285808e-07 -6.9205111e-08 -0.0065669253 0 523200 -0.0065669254 -0.0065669254 2.791206e-08 4.7784218e-07 -3.2645576e-07 -6.7650247e-08 -0.0065669254 0 523300 -0.0065669254 -0.0065669254 2.723944e-08 4.6690211e-07 -3.1898705e-07 -6.6196743e-08 -0.0065669254 0 523400 -0.0065669254 -0.0065669254 2.6585746e-08 4.5628972e-07 -3.1174166e-07 -6.4790825e-08 -0.0065669254 0 523500 -0.0065669255 -0.0065669255 2.5950465e-08 4.4599781e-07 -3.0471601e-07 -6.3430412e-08 -0.0065669255 0 523600 -0.0065669255 -0.0065669255 2.5333074e-08 4.3601591e-07 -2.9790286e-07 -6.2113836e-08 -0.0065669255 0 523700 -0.0065669255 -0.0065669255 2.4733084e-08 4.2633393e-07 -2.9129523e-07 -6.083945e-08 -0.0065669255 0 523800 -0.0065669256 -0.0065669256 2.4149991e-08 4.1694204e-07 -2.8488636e-07 -5.9605707e-08 -0.0065669256 0 523900 -0.0065669256 -0.0065669256 2.3583325e-08 4.0783082e-07 -2.7866975e-07 -5.8411096e-08 -0.0065669256 0 524000 -0.0065669256 -0.0065669256 2.3032611e-08 3.9899115e-07 -2.7263912e-07 -5.7254199e-08 -0.0065669256 0 524100 -0.0065669257 -0.0065669257 2.2497412e-08 3.9041425e-07 -2.6678836e-07 -5.6133644e-08 -0.0065669257 0 524200 -0.0065669257 -0.0065669257 2.1977256e-08 3.8209153e-07 -2.6111164e-07 -5.5048113e-08 -0.0065669257 0 524300 -0.0065669257 -0.0065669257 2.1471736e-08 3.7401481e-07 -2.5560327e-07 -5.399633e-08 -0.0065669257 0 524400 -0.0065669258 -0.0065669258 2.0980414e-08 3.6617615e-07 -2.502578e-07 -5.2977104e-08 -0.0065669258 0 524500 -0.0065669258 -0.0065669258 2.0502886e-08 3.5856783e-07 -2.4506992e-07 -5.1989251e-08 -0.0065669258 0 524600 -0.0065669258 -0.0065669258 2.0038756e-08 3.5118247e-07 -2.4003453e-07 -5.1031665e-08 -0.0065669258 0 524700 -0.0065669259 -0.0065669259 1.9587624e-08 3.4401286e-07 -2.3514671e-07 -5.0103279e-08 -0.0065669259 0 524800 -0.0065669259 -0.0065669259 1.9149119e-08 3.370521e-07 -2.304017e-07 -4.9203048e-08 -0.0065669259 0 524900 -0.0065669259 -0.0065669259 1.8722876e-08 3.3029349e-07 -2.2579487e-07 -4.8329991e-08 -0.0065669259 0 525000 -0.006566926 -0.006566926 1.8308523e-08 3.2373054e-07 -2.213218e-07 -4.748317e-08 -0.006566926 0 525100 -0.006566926 -0.006566926 1.7905724e-08 3.17357e-07 -2.1697818e-07 -4.6661648e-08 -0.006566926 0 525200 -0.006566926 -0.006566926 1.7514132e-08 3.1116684e-07 -2.1275987e-07 -4.586457e-08 -0.006566926 0 525300 -0.0065669261 -0.0065669261 1.7133423e-08 3.0515421e-07 -2.0866287e-07 -4.5091077e-08 -0.0065669261 0 525400 -0.0065669261 -0.0065669261 1.6763275e-08 2.9931346e-07 -2.0468327e-07 -4.4340368e-08 -0.0065669261 0 525500 -0.0065669261 -0.0065669261 1.6403376e-08 2.9363914e-07 -2.0081736e-07 -4.3611651e-08 -0.0065669261 0 525600 -0.0065669261 -0.0065669261 1.6053427e-08 2.8812595e-07 -1.9706149e-07 -4.2904184e-08 -0.0065669261 0 525700 -0.0065669262 -0.0065669262 1.5713127e-08 2.8276882e-07 -1.934122e-07 -4.2217247e-08 -0.0065669262 0 525800 -0.0065669262 -0.0065669262 1.5382198e-08 2.775628e-07 -1.8986607e-07 -4.1550136e-08 -0.0065669262 0 525900 -0.0065669262 -0.0065669262 1.5060359e-08 2.7250313e-07 -1.8641986e-07 -4.0902195e-08 -0.0065669262 0 526000 -0.0065669263 -0.0065669263 1.4747343e-08 2.6758522e-07 -1.8307042e-07 -4.0272772e-08 -0.0065669263 0 526100 -0.0065669263 -0.0065669263 1.4442884e-08 2.6280459e-07 -1.7981468e-07 -3.9661254e-08 -0.0065669263 0 526200 -0.0065669263 -0.0065669263 1.4146739e-08 2.5815694e-07 -1.766497e-07 -3.9067027e-08 -0.0065669263 0 526300 -0.0065669264 -0.0065669264 1.3858665e-08 2.5363812e-07 -1.735726e-07 -3.8489527e-08 -0.0065669264 0 526400 -0.0065669264 -0.0065669264 1.3578394e-08 2.4924406e-07 -1.7058066e-07 -3.7928218e-08 -0.0065669264 0 526500 -0.0065669264 -0.0065669264 1.3305723e-08 2.4497091e-07 -1.6767121e-07 -3.7382537e-08 -0.0065669264 0 526600 -0.0065669264 -0.0065669264 1.3040428e-08 2.4081491e-07 -1.6484164e-07 -3.685198e-08 -0.0065669264 0 526700 -0.0065669265 -0.0065669265 1.2782272e-08 2.3677239e-07 -1.6208951e-07 -3.6336066e-08 -0.0065669265 0 526800 -0.0065669265 -0.0065669265 1.2531052e-08 2.3283984e-07 -1.5941237e-07 -3.5834308e-08 -0.0065669265 0 526900 -0.0065669265 -0.0065669265 1.2286566e-08 2.2901386e-07 -1.5680792e-07 -3.5346243e-08 -0.0065669265 0 527000 -0.0065669266 -0.0065669266 1.2048616e-08 2.2529115e-07 -1.5427388e-07 -3.4871427e-08 -0.0065669266 0 527100 -0.0065669266 -0.0065669266 1.1817002e-08 2.2166853e-07 -1.5180808e-07 -3.4409442e-08 -0.0065669266 0 527200 -0.0065669266 -0.0065669266 1.1591543e-08 2.1814292e-07 -1.4940843e-07 -3.395986e-08 -0.0065669266 0 527300 -0.0065669266 -0.0065669266 1.1372048e-08 2.1471133e-07 -1.4707288e-07 -3.3522304e-08 -0.0065669266 0 527400 -0.0065669267 -0.0065669267 1.1158359e-08 2.1137089e-07 -1.4479946e-07 -3.3096358e-08 -0.0065669267 0 527500 -0.0065669267 -0.0065669267 1.0950289e-08 2.0811881e-07 -1.4258626e-07 -3.2681684e-08 -0.0065669267 0 527600 -0.0065669267 -0.0065669267 1.0747672e-08 2.0495238e-07 -1.4043144e-07 -3.2277918e-08 -0.0065669267 0 527700 -0.0065669268 -0.0065669268 1.0550354e-08 2.0186899e-07 -1.3833323e-07 -3.1884706e-08 -0.0065669268 0 527800 -0.0065669268 -0.0065669268 1.0358178e-08 1.9886614e-07 -1.3628989e-07 -3.1501722e-08 -0.0065669268 0 527900 -0.0065669268 -0.0065669268 1.0171002e-08 1.9594139e-07 -1.3429975e-07 -3.1128635e-08 -0.0065669268 0 528000 -0.0065669268 -0.0065669268 9.9886592e-09 1.9309232e-07 -1.323612e-07 -3.0765138e-08 -0.0065669268 0 528100 -0.0065669269 -0.0065669269 9.8110198e-09 1.903167e-07 -1.3047269e-07 -3.0410948e-08 -0.0065669269 0 528200 -0.0065669269 -0.0065669269 9.6379495e-09 1.876123e-07 -1.286327e-07 -3.0065752e-08 -0.0065669269 0 528300 -0.0065669269 -0.0065669269 9.4692999e-09 1.8497696e-07 -1.2683976e-07 -2.97293e-08 -0.0065669269 0 528400 -0.0065669269 -0.0065669269 9.3049666e-09 1.8240865e-07 -1.2509246e-07 -2.940129e-08 -0.0065669269 0 528500 -0.006566927 -0.006566927 9.1448004e-09 1.7990532e-07 -1.2338944e-07 -2.9081483e-08 -0.006566927 0 528600 -0.006566927 -0.006566927 8.9886862e-09 1.7746505e-07 -1.2172936e-07 -2.8769633e-08 -0.006566927 0 528700 -0.006566927 -0.006566927 8.836514e-09 1.7508597e-07 -1.2011095e-07 -2.8465474e-08 -0.006566927 0 528800 -0.0065669271 -0.0065669271 8.6881661e-09 1.7276624e-07 -1.1853296e-07 -2.8168787e-08 -0.0065669271 0 528900 -0.0065669271 -0.0065669271 8.5435245e-09 1.7050411e-07 -1.169942e-07 -2.7879336e-08 -0.0065669271 0 529000 -0.0065669271 -0.0065669271 8.402494e-09 1.6829789e-07 -1.154935e-07 -2.7596907e-08 -0.0065669271 0 529100 -0.0065669271 -0.0065669271 8.2649618e-09 1.6614591e-07 -1.1402974e-07 -2.7321291e-08 -0.0065669271 0 529200 -0.0065669272 -0.0065669272 8.1308288e-09 1.6404658e-07 -1.1260182e-07 -2.7052283e-08 -0.0065669272 0 529300 -0.0065669272 -0.0065669272 7.9999933e-09 1.6199835e-07 -1.1120868e-07 -2.6789688e-08 -0.0065669272 0 529400 -0.0065669272 -0.0065669272 7.8723699e-09 1.5999974e-07 -1.0984933e-07 -2.6533296e-08 -0.0065669272 0 529500 -0.0065669272 -0.0065669272 7.7478568e-09 1.5804928e-07 -1.0852276e-07 -2.6282942e-08 -0.0065669272 0 529600 -0.0065669273 -0.0065669273 7.6263695e-09 1.5614557e-07 -1.0722802e-07 -2.6038445e-08 -0.0065669273 0 529700 -0.0065669273 -0.0065669273 7.5078249e-09 1.5428727e-07 -1.0596417e-07 -2.5799625e-08 -0.0065669273 0 529800 -0.0065669273 -0.0065669273 7.3921322e-09 1.5247304e-07 -1.0473033e-07 -2.5566313e-08 -0.0065669273 0 529900 -0.0065669273 -0.0065669273 7.2792183e-09 1.5070162e-07 -1.0352561e-07 -2.5338354e-08 -0.0065669273 0 530000 -0.0065669274 -0.0065669274 7.1689916e-09 1.4897177e-07 -1.023492e-07 -2.5115594e-08 -0.0065669274 0 530100 -0.0065669274 -0.0065669274 7.0613927e-09 1.472823e-07 -1.0120026e-07 -2.489786e-08 -0.0065669274 0 530200 -0.0065669274 -0.0065669274 6.956332e-09 1.4563204e-07 -1.0007801e-07 -2.4685037e-08 -0.0065669274 0 530300 -0.0065669275 -0.0065669275 6.8537536e-09 1.4401989e-07 -9.8981672e-08 -2.4476961e-08 -0.0065669275 0 530400 -0.0065669275 -0.0065669275 6.7535744e-09 1.4244475e-07 -9.7910525e-08 -2.4273503e-08 -0.0065669275 0 530500 -0.0065669275 -0.0065669275 6.6557298e-09 1.4090556e-07 -9.6863847e-08 -2.4074521e-08 -0.0065669275 0 530600 -0.0065669275 -0.0065669275 6.5601577e-09 1.3940131e-07 -9.5840932e-08 -2.3879905e-08 -0.0065669275 0 530700 -0.0065669276 -0.0065669276 6.4667921e-09 1.3793101e-07 -9.4841127e-08 -2.368951e-08 -0.0065669276 0 530800 -0.0065669276 -0.0065669276 6.3755713e-09 1.3649371e-07 -9.3863761e-08 -2.3503233e-08 -0.0065669276 0 530900 -0.0065669276 -0.0065669276 6.2864412e-09 1.3508848e-07 -9.2908208e-08 -2.3320946e-08 -0.0065669276 0 531000 -0.0065669276 -0.0065669276 6.1993423e-09 1.337144e-07 -9.1973837e-08 -2.3142539e-08 -0.0065669276 0 531100 -0.0065669277 -0.0065669277 6.1142112e-09 1.3237063e-07 -9.1060101e-08 -2.29679e-08 -0.0065669277 0 531200 -0.0065669277 -0.0065669277 6.0309987e-09 1.3105631e-07 -9.0166379e-08 -2.2796934e-08 -0.0065669277 0 531300 -0.0065669277 -0.0065669277 5.9496463e-09 1.2977062e-07 -8.9292154e-08 -2.2629531e-08 -0.0065669277 0 531400 -0.0065669277 -0.0065669277 5.8701139e-09 1.2851278e-07 -8.8436853e-08 -2.2465586e-08 -0.0065669277 0 531500 -0.0065669278 -0.0065669278 5.7923379e-09 1.2728201e-07 -8.7599968e-08 -2.2305028e-08 -0.0065669278 0 531600 -0.0065669278 -0.0065669278 5.7162946e-09 1.2607757e-07 -8.6780979e-08 -2.214771e-08 -0.0065669278 0 531700 -0.0065669278 -0.0065669278 5.6419158e-09 1.2489874e-07 -8.5979402e-08 -2.1993588e-08 -0.0065669278 0 531800 -0.0065669278 -0.0065669278 5.5691452e-09 1.237448e-07 -8.5194777e-08 -2.1842585e-08 -0.0065669278 0 531900 -0.0065669279 -0.0065669279 5.4979707e-09 1.226151e-07 -8.4426612e-08 -2.1694579e-08 -0.0065669279 0 532000 -0.0065669279 -0.0065669279 5.4283328e-09 1.2150897e-07 -8.3674482e-08 -2.154949e-08 -0.0065669279 0 532100 -0.0065669279 -0.0065669279 5.3601851e-09 1.2042576e-07 -8.293794e-08 -2.1407268e-08 -0.0065669279 0 532200 -0.0065669279 -0.0065669279 5.2934988e-09 1.1936488e-07 -8.2216564e-08 -2.1267816e-08 -0.0065669279 0 532300 -0.006566928 -0.006566928 5.2282262e-09 1.183257e-07 -8.1509957e-08 -2.1131066e-08 -0.006566928 0 532400 -0.006566928 -0.006566928 5.1643368e-09 1.1730765e-07 -8.0817712e-08 -2.0996925e-08 -0.006566928 0 532500 -0.006566928 -0.006566928 5.1017873e-09 1.1631016e-07 -8.0139446e-08 -2.0865356e-08 -0.006566928 0 532600 -0.006566928 -0.006566928 5.0405512e-09 1.1533271e-07 -7.9474788e-08 -2.0736266e-08 -0.006566928 0 532700 -0.0065669281 -0.0065669281 4.9805776e-09 1.1437473e-07 -7.8823388e-08 -2.060961e-08 -0.0065669281 0 532800 -0.0065669281 -0.0065669281 4.9218409e-09 1.1343571e-07 -7.8184877e-08 -2.0485314e-08 -0.0065669281 0 532895 -0.0065669281 -0.0065669281 4.8671768e-09 1.1256079e-07 -7.758992e-08 -2.0369341e-08 -0.0065669281 0 Loop time of 42.8417 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656692522661 -0.00656692810849 -0.00656692810874 Force two-norm initial, final = 1.58641e-06 4.96445e-07 Force max component initial, final = 1.22142e-06 7.01613e-08 Final line search alpha, max atom move = 1 7.01613e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.464 | 38.464 | 38.464 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97492 | 0.97492 | 0.97492 | 0.0 | 2.28 Output | 0.0034552 | 0.0034552 | 0.0034552 | 0.0 | 0.01 Modify | 0.010976 | 0.010976 | 0.010976 | 0.0 | 0.03 Other | | 3.388 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532895 -0.0065668311 -0.0065668311 0.00013515858 -0.00018209957 0.00018675843 0.00040081687 -0.0065668311 0 532900 -0.0065668311 -0.0065668311 6.5623979e-05 -0.00016117838 0.00011206255 0.00024598776 -0.0065668311 0 533000 -0.0065668312 -0.0065668312 2.5684999e-08 3.3773344e-08 4.5116286e-08 -1.8346341e-09 -0.0065668312 0 533100 -0.0065668312 -0.0065668312 2.5467096e-08 4.320032e-07 -2.9422181e-07 -6.1380099e-08 -0.0065668312 0 533200 -0.0065668312 -0.0065668312 2.4854268e-08 4.2323134e-07 -2.8863252e-07 -6.0036017e-08 -0.0065668312 0 533300 -0.0065668313 -0.0065668313 2.4257406e-08 4.1367423e-07 -2.8212277e-07 -5.8779246e-08 -0.0065668313 0 533400 -0.0065668313 -0.0065668313 2.3677492e-08 4.0440274e-07 -2.7580713e-07 -5.756313e-08 -0.0065668313 0 533500 -0.0065668313 -0.0065668313 2.3114046e-08 3.9541055e-07 -2.6968247e-07 -5.6385944e-08 -0.0065668313 0 533600 -0.0065668314 -0.0065668314 2.2566612e-08 3.8668858e-07 -2.6374253e-07 -5.5246221e-08 -0.0065668314 0 533700 -0.0065668314 -0.0065668314 2.2034699e-08 3.7822801e-07 -2.5798126e-07 -5.4142653e-08 -0.0065668314 0 533800 -0.0065668314 -0.0065668314 2.151789e-08 3.7002034e-07 -2.523928e-07 -5.3073871e-08 -0.0065668314 0 533900 -0.0065668315 -0.0065668315 2.1015733e-08 3.6205736e-07 -2.4697151e-07 -5.2038647e-08 -0.0065668315 0 534000 -0.0065668315 -0.0065668315 2.0527812e-08 3.543311e-07 -2.4171193e-07 -5.1035741e-08 -0.0065668315 0 534100 -0.0065668315 -0.0065668315 2.0053699e-08 3.4683392e-07 -2.3660878e-07 -5.006404e-08 -0.0065668315 0 534200 -0.0065668316 -0.0065668316 1.9593003e-08 3.3955839e-07 -2.3165699e-07 -4.9122391e-08 -0.0065668316 0 534300 -0.0065668316 -0.0065668316 1.9145338e-08 3.3249735e-07 -2.2685162e-07 -4.8209714e-08 -0.0065668316 0 534400 -0.0065668316 -0.0065668316 1.871031e-08 3.2564388e-07 -2.2218794e-07 -4.7325014e-08 -0.0065668316 0 534500 -0.0065668316 -0.0065668316 1.8287548e-08 3.189913e-07 -2.1766135e-07 -4.6467303e-08 -0.0065668316 0 534600 -0.0065668317 -0.0065668317 1.7876701e-08 3.1253316e-07 -2.1326744e-07 -4.5635615e-08 -0.0065668317 0 534700 -0.0065668317 -0.0065668317 1.7477406e-08 3.0626317e-07 -2.0900191e-07 -4.4829043e-08 -0.0065668317 0 534800 -0.0065668317 -0.0065668317 1.7089331e-08 3.0017534e-07 -2.0486062e-07 -4.4046728e-08 -0.0065668317 0 534900 -0.0065668318 -0.0065668318 1.6712141e-08 2.9426382e-07 -2.0083959e-07 -4.328781e-08 -0.0065668318 0 535000 -0.0065668318 -0.0065668318 1.634551e-08 2.8852297e-07 -1.9693495e-07 -4.2551488e-08 -0.0065668318 0 535100 -0.0065668318 -0.0065668318 1.5989139e-08 2.8294738e-07 -1.9314298e-07 -4.1836981e-08 -0.0065668318 0 535200 -0.0065668318 -0.0065668318 1.5642708e-08 2.7753174e-07 -1.8946006e-07 -4.1143545e-08 -0.0065668318 0 535300 -0.0065668319 -0.0065668319 1.5305931e-08 2.7227098e-07 -1.8588273e-07 -4.0470456e-08 -0.0065668319 0 535400 -0.0065668319 -0.0065668319 1.4978519e-08 2.6716018e-07 -1.8240759e-07 -3.9817031e-08 -0.0065668319 0 535500 -0.0065668319 -0.0065668319 1.4660189e-08 2.6219458e-07 -1.7903142e-07 -3.9182598e-08 -0.0065668319 0 535600 -0.006566832 -0.006566832 1.4350678e-08 2.5736959e-07 -1.7575106e-07 -3.8566501e-08 -0.006566832 0 535700 -0.006566832 -0.006566832 1.4049716e-08 2.5268077e-07 -1.7256348e-07 -3.7968149e-08 -0.006566832 0 535800 -0.006566832 -0.006566832 1.3757054e-08 2.4812383e-07 -1.6946573e-07 -3.7386933e-08 -0.006566832 0 535900 -0.006566832 -0.006566832 1.3472438e-08 2.4369458e-07 -1.6645498e-07 -3.6822291e-08 -0.006566832 0 536000 -0.0065668321 -0.0065668321 1.319564e-08 2.3938906e-07 -1.6352849e-07 -3.6273653e-08 -0.0065668321 0 536100 -0.0065668321 -0.0065668321 1.2926411e-08 2.3520335e-07 -1.606836e-07 -3.574051e-08 -0.0065668321 0 536200 -0.0065668321 -0.0065668321 1.2664547e-08 2.3113371e-07 -1.5791775e-07 -3.5222323e-08 -0.0065668321 0 536300 -0.0065668321 -0.0065668321 1.2409802e-08 2.2717651e-07 -1.5522847e-07 -3.4718629e-08 -0.0065668321 0 536400 -0.0065668322 -0.0065668322 1.2161993e-08 2.2332824e-07 -1.5261334e-07 -3.4228921e-08 -0.0065668322 0 536500 -0.0065668322 -0.0065668322 1.1920888e-08 2.1958551e-07 -1.5007007e-07 -3.3752777e-08 -0.0065668322 0 536600 -0.0065668322 -0.0065668322 1.1686302e-08 2.1594502e-07 -1.4759639e-07 -3.3289725e-08 -0.0065668322 0 536700 -0.0065668323 -0.0065668323 1.1458037e-08 2.1240363e-07 -1.4519016e-07 -3.2839362e-08 -0.0065668323 0 536800 -0.0065668323 -0.0065668323 1.1235899e-08 2.0895825e-07 -1.4284928e-07 -3.2401267e-08 -0.0065668323 0 536900 -0.0065668323 -0.0065668323 1.1019723e-08 2.0560591e-07 -1.4057171e-07 -3.1975032e-08 -0.0065668323 0 537000 -0.0065668323 -0.0065668323 1.0809307e-08 2.0234374e-07 -1.3835551e-07 -3.1560305e-08 -0.0065668323 0 537100 -0.0065668324 -0.0065668324 1.0604502e-08 1.9916898e-07 -1.3619879e-07 -3.1156689e-08 -0.0065668324 0 537200 -0.0065668324 -0.0065668324 1.0405135e-08 1.9607893e-07 -1.3409968e-07 -3.0763846e-08 -0.0065668324 0 537300 -0.0065668324 -0.0065668324 1.0211033e-08 1.9307097e-07 -1.3205644e-07 -3.038143e-08 -0.0065668324 0 537400 -0.0065668324 -0.0065668324 1.0022064e-08 1.9014265e-07 -1.3006736e-07 -3.0009099e-08 -0.0065668324 0 537500 -0.0065668325 -0.0065668325 9.8380546e-09 1.8729147e-07 -1.2813076e-07 -2.9646547e-08 -0.0065668325 0 537600 -0.0065668325 -0.0065668325 9.6588647e-09 1.8451512e-07 -1.2624506e-07 -2.9293466e-08 -0.0065668325 0 537700 -0.0065668325 -0.0065668325 9.4843555e-09 1.818113e-07 -1.2440869e-07 -2.8949552e-08 -0.0065668325 0 537800 -0.0065668325 -0.0065668325 9.3143859e-09 1.7917783e-07 -1.2262015e-07 -2.8614523e-08 -0.0065668325 0 537900 -0.0065668326 -0.0065668326 9.1488292e-09 1.7661257e-07 -1.20878e-07 -2.8288089e-08 -0.0065668326 0 538000 -0.0065668326 -0.0065668326 8.9875405e-09 1.7411345e-07 -1.1918082e-07 -2.7970003e-08 -0.0065668326 0 538100 -0.0065668326 -0.0065668326 8.8304066e-09 1.7167848e-07 -1.1752727e-07 -2.7659989e-08 -0.0065668326 0 538200 -0.0065668326 -0.0065668326 8.6773012e-09 1.6930574e-07 -1.1591603e-07 -2.7357809e-08 -0.0065668326 0 538300 -0.0065668327 -0.0065668327 8.5281108e-09 1.6699335e-07 -1.1434581e-07 -2.7063208e-08 -0.0065668327 0 538400 -0.0065668327 -0.0065668327 8.382717e-09 1.6473951e-07 -1.1281539e-07 -2.6775972e-08 -0.0065668327 0 538500 -0.0065668327 -0.0065668327 8.2410062e-09 1.6254247e-07 -1.113236e-07 -2.649586e-08 -0.0065668327 0 538600 -0.0065668327 -0.0065668327 8.1028781e-09 1.6040053e-07 -1.0986924e-07 -2.6222657e-08 -0.0065668327 0 538700 -0.0065668328 -0.0065668328 7.9682247e-09 1.5831206e-07 -1.0845122e-07 -2.5956156e-08 -0.0065668328 0 538800 -0.0065668328 -0.0065668328 7.8369373e-09 1.5627546e-07 -1.0706848e-07 -2.5696165e-08 -0.0065668328 0 538900 -0.0065668328 -0.0065668328 7.7089375e-09 1.5428921e-07 -1.0571994e-07 -2.544246e-08 -0.0065668328 0 539000 -0.0065668328 -0.0065668328 7.5841127e-09 1.5235182e-07 -1.0440461e-07 -2.5194872e-08 -0.0065668328 0 539100 -0.0065668329 -0.0065668329 7.4623717e-09 1.5046182e-07 -1.0312149e-07 -2.4953221e-08 -0.0065668329 0 539200 -0.0065668329 -0.0065668329 7.3436406e-09 1.4861787e-07 -1.0186964e-07 -2.4717305e-08 -0.0065668329 0 539300 -0.0065668329 -0.0065668329 7.2278112e-09 1.4681858e-07 -1.0064816e-07 -2.4486988e-08 -0.0065668329 0 539400 -0.0065668329 -0.0065668329 7.1148189e-09 1.4506266e-07 -9.9456135e-08 -2.4262073e-08 -0.0065668329 0 539500 -0.006566833 -0.006566833 7.0045771e-09 1.4334886e-07 -9.8292718e-08 -2.4042412e-08 -0.006566833 0 539600 -0.006566833 -0.006566833 6.8970066e-09 1.4167593e-07 -9.7157062e-08 -2.3827847e-08 -0.006566833 0 539700 -0.006566833 -0.006566833 6.7920267e-09 1.400427e-07 -9.6048384e-08 -2.3618234e-08 -0.006566833 0 539800 -0.006566833 -0.006566833 6.6895645e-09 1.38448e-07 -9.4965883e-08 -2.341342e-08 -0.006566833 0 539900 -0.0065668331 -0.0065668331 6.5895492e-09 1.3689072e-07 -9.3908807e-08 -2.3213266e-08 -0.0065668331 0 540000 -0.0065668331 -0.0065668331 6.491914e-09 1.3536981e-07 -9.2876431e-08 -2.301764e-08 -0.0065668331 0 540100 -0.0065668331 -0.0065668331 6.3965914e-09 1.3388422e-07 -9.1868028e-08 -2.2826416e-08 -0.0065668331 0 540200 -0.0065668331 -0.0065668331 6.3035122e-09 1.3243292e-07 -9.0882925e-08 -2.2639455e-08 -0.0065668331 0 540300 -0.0065668332 -0.0065668332 6.2126143e-09 1.3101493e-07 -8.9920455e-08 -2.2456634e-08 -0.0065668332 0 540400 -0.0065668332 -0.0065668332 6.123841e-09 1.2962933e-07 -8.897997e-08 -2.2277838e-08 -0.0065668332 0 540500 -0.0065668332 -0.0065668332 6.0371271e-09 1.2827517e-07 -8.8060835e-08 -2.2102955e-08 -0.0065668332 0 540600 -0.0065668332 -0.0065668332 5.9524178e-09 1.2695159e-07 -8.7162465e-08 -2.1931869e-08 -0.0065668332 0 540700 -0.0065668333 -0.0065668333 5.869658e-09 1.2565769e-07 -8.6284249e-08 -2.1764471e-08 -0.0065668333 0 540800 -0.0065668333 -0.0065668333 5.7887929e-09 1.2439267e-07 -8.5425638e-08 -2.1600658e-08 -0.0065668333 0 540900 -0.0065668333 -0.0065668333 5.7097735e-09 1.2315571e-07 -8.4586065e-08 -2.1440324e-08 -0.0065668333 0 541000 -0.0065668333 -0.0065668333 5.6325344e-09 1.2194601e-07 -8.3765019e-08 -2.1283387e-08 -0.0065668333 0 541100 -0.0065668334 -0.0065668334 5.5570318e-09 1.207628e-07 -8.296198e-08 -2.1129728e-08 -0.0065668334 0 541200 -0.0065668334 -0.0065668334 5.4832313e-09 1.1960539e-07 -8.2176411e-08 -2.0979283e-08 -0.0065668334 0 541300 -0.0065668334 -0.0065668334 5.4110773e-09 1.1847304e-07 -8.1407877e-08 -2.0831931e-08 -0.0065668334 0 541400 -0.0065668334 -0.0065668334 5.3405182e-09 1.1736504e-07 -8.0655872e-08 -2.0687615e-08 -0.0065668334 0 541500 -0.0065668335 -0.0065668335 5.2715205e-09 1.1628073e-07 -7.9919946e-08 -2.0546226e-08 -0.0065668335 0 541600 -0.0065668335 -0.0065668335 5.2040307e-09 1.1521947e-07 -7.919967e-08 -2.0407707e-08 -0.0065668335 0 541700 -0.0065668335 -0.0065668335 5.1380174e-09 1.1418063e-07 -7.8494601e-08 -2.0271974e-08 -0.0065668335 0 541800 -0.0065668335 -0.0065668335 5.0734456e-09 1.1316358e-07 -7.7804321e-08 -2.013892e-08 -0.0065668335 0 541900 -0.0065668335 -0.0065668335 5.0102665e-09 1.1216775e-07 -7.7128441e-08 -2.0008507e-08 -0.0065668335 0 542000 -0.0065668336 -0.0065668336 4.9484395e-09 1.1119254e-07 -7.6466568e-08 -1.9880655e-08 -0.0065668336 0 542100 -0.0065668336 -0.0065668336 4.8879368e-09 1.1023742e-07 -7.581832e-08 -1.9755292e-08 -0.0065668336 0 542200 -0.0065668336 -0.0065668336 4.8287212e-09 1.0930183e-07 -7.5183315e-08 -1.9632353e-08 -0.0065668336 0 542300 -0.0065668336 -0.0065668336 4.7707494e-09 1.0838524e-07 -7.4561223e-08 -1.9511769e-08 -0.0065668336 0 542400 -0.0065668337 -0.0065668337 4.7140057e-09 1.0748718e-07 -7.3951687e-08 -1.9393472e-08 -0.0065668337 0 542500 -0.0065668337 -0.0065668337 4.658443e-09 1.066071e-07 -7.3354359e-08 -1.927741e-08 -0.0065668337 0 542600 -0.0065668337 -0.0065668337 4.6040308e-09 1.0574456e-07 -7.2768939e-08 -1.9163531e-08 -0.0065668337 0 542700 -0.0065668337 -0.0065668337 4.5507461e-09 1.048991e-07 -7.2195096e-08 -1.9051763e-08 -0.0065668337 0 542800 -0.0065668338 -0.0065668338 4.4985588e-09 1.0407024e-07 -7.1632517e-08 -1.894205e-08 -0.0065668338 0 542895 -0.0065668338 -0.0065668338 4.4499621e-09 1.0329782e-07 -7.1108252e-08 -1.8839683e-08 -0.0065668338 0 Loop time of 42.7605 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656683112547 -0.00656683377613 -0.00656683377636 Force two-norm initial, final = 1.39244e-06 4.80273e-07 Force max component initial, final = 1.05801e-06 6.72627e-08 Final line search alpha, max atom move = 1 6.72627e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.481 | 38.481 | 38.481 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99204 | 0.99204 | 0.99204 | 0.0 | 2.32 Output | 0.040033 | 0.040033 | 0.040033 | 0.0 | 0.09 Modify | 0.088449 | 0.088449 | 0.088449 | 0.0 | 0.21 Other | | 3.159 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542895 -0.0065667521 -0.0065667521 0.00011406333 -0.00015354108 0.00015749083 0.00033824025 -0.0065667521 0 542900 -0.0065667521 -0.0065667521 5.5383024e-05 -0.00013591264 9.4482505e-05 0.00020757921 -0.0065667521 0 543000 -0.0065667521 -0.0065667521 2.2336046e-08 3.897079e-08 3.1271519e-08 -3.2341705e-09 -0.0065667521 0 543100 -0.0065667522 -0.0065667522 2.2142289e-08 3.7464187e-07 -2.5479725e-07 -5.3417748e-08 -0.0065667522 0 543200 -0.0065667522 -0.0065667522 2.1612193e-08 3.6715755e-07 -2.5003619e-07 -5.2284789e-08 -0.0065667522 0 543300 -0.0065667522 -0.0065667522 2.1096066e-08 3.5901316e-07 -2.4449982e-07 -5.1225146e-08 -0.0065667522 0 543400 -0.0065667522 -0.0065667522 2.0594729e-08 3.511115e-07 -2.3912798e-07 -5.0199337e-08 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-1.7531083e-08 -0.0065667545 0 552700 -0.0065667545 -0.0065667545 4.0850099e-09 9.5033885e-08 -6.5344294e-08 -1.7434561e-08 -0.0065667545 0 552800 -0.0065667545 -0.0065667545 4.0397295e-09 9.431831e-08 -6.4859342e-08 -1.733978e-08 -0.0065667545 0 552895 -0.0065667545 -0.0065667545 3.9975552e-09 9.3651327e-08 -6.4407335e-08 -1.7251327e-08 -0.0065667545 0 Loop time of 42.813 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656675208991 -0.00656675451477 -0.00656675451498 Force two-norm initial, final = 1.19918e-06 4.63317e-07 Force max component initial, final = 8.92838e-07 6.42353e-08 Final line search alpha, max atom move = 1 6.42353e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.907 | 38.907 | 38.907 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78824 | 0.78824 | 0.78824 | 0.0 | 1.84 Output | 0.0033844 | 0.0033844 | 0.0033844 | 0.0 | 0.01 Modify | 0.063929 | 0.063929 | 0.063929 | 0.0 | 0.15 Other | | 3.05 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552895 -0.0065666882 -0.0065666882 9.2780407e-05 -0.00012504261 0.00012826036 0.00027512347 -0.0065666882 0 552900 -0.0065666882 -0.0065666882 4.5050292e-05 -0.00011065877 7.6968957e-05 0.00016884068 -0.0065666882 0 553000 -0.0065666883 -0.0065666883 1.8813713e-08 4.2776721e-08 1.8287291e-08 -4.6228727e-09 -0.0065666883 0 553100 -0.0065666883 -0.0065666883 1.864744e-08 3.1603559e-07 -2.1472708e-07 -4.536619e-08 -0.0065666883 0 553200 -0.0065666883 -0.0065666883 1.8204747e-08 3.098635e-07 -2.1080581e-07 -4.4443444e-08 -0.0065666883 0 553300 -0.0065666883 -0.0065666883 1.7773847e-08 3.0315537e-07 -2.0625368e-07 -4.3580153e-08 -0.0065666883 0 553400 -0.0065666884 -0.0065666884 1.7355364e-08 2.9664652e-07 -2.0183634e-07 -4.2744081e-08 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-1.5850114e-08 -0.0065666904 0 562700 -0.0065666904 -0.0065666904 3.5855663e-09 8.4822481e-08 -5.8296725e-08 -1.5769057e-08 -0.0065666904 0 562800 -0.0065666904 -0.0065666904 3.5475215e-09 8.4222822e-08 -5.789082e-08 -1.5689438e-08 -0.0065666904 0 562895 -0.0065666904 -0.0065666904 3.5120829e-09 8.366374e-08 -5.7512375e-08 -1.5615116e-08 -0.0065666904 0 Loop time of 42.844 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656668823594 -0.00656669044244 -0.00656669044264 Force two-norm initial, final = 1.00825e-06 4.45659e-07 Force max component initial, final = 7.26237e-07 6.10579e-08 Final line search alpha, max atom move = 1 6.10579e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.934 | 38.934 | 38.934 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92306 | 0.92306 | 0.92306 | 0.0 | 2.15 Output | 0.0033743 | 0.0033743 | 0.0033743 | 0.0 | 0.01 Modify | 0.043413 | 0.043413 | 0.043413 | 0.0 | 0.10 Other | | 2.94 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562895 -0.0065666397 -0.0065666397 7.135199e-05 -9.6605063e-05 9.907202e-05 0.00021158901 -0.0065666397 0 562900 -0.0065666397 -0.0065666397 3.4646332e-05 -8.5424768e-05 5.9516907e-05 0.00012984686 -0.0065666397 0 563000 -0.0065666397 -0.0065666397 1.5138494e-08 4.5443288e-08 6.0068112e-09 -6.0346155e-09 -0.0065666397 0 563100 -0.0065666397 -0.0065666397 1.5002743e-08 2.564314e-07 -1.7415053e-07 -3.7272637e-08 -0.0065666397 0 563200 -0.0065666397 -0.0065666397 1.4651596e-08 2.5158984e-07 -1.7107705e-07 -3.6558e-08 -0.0065666397 0 563300 -0.0065666397 -0.0065666397 1.4309874e-08 2.4633548e-07 -1.6751664e-07 -3.588922e-08 -0.0065666397 0 563400 -0.0065666398 -0.0065666398 1.3978059e-08 2.4123649e-07 -1.6406115e-07 -3.5241168e-08 -0.0065666398 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-1.4131722e-08 -0.0065666416 0 572700 -0.0065666416 -0.0065666416 3.0548232e-09 7.4308693e-08 -5.1077925e-08 -1.4066298e-08 -0.0065666416 0 572800 -0.0065666416 -0.0065666416 3.0242948e-09 7.382711e-08 -5.0752203e-08 -1.4002022e-08 -0.0065666416 0 572895 -0.0065666417 -0.0065666417 2.9958547e-09 7.3377928e-08 -5.0448387e-08 -1.3941977e-08 -0.0065666417 0 Loop time of 42.8558 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656663965452 -0.00656664165205 -0.00656664165223 Force two-norm initial, final = 8.22507e-07 4.27392e-07 Force max component initial, final = 5.5853e-07 5.77716e-08 Final line search alpha, max atom move = 1 5.77716e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.254 | 38.254 | 38.254 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1074 | 1.1074 | 1.1074 | 0.0 | 2.58 Output | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.06 Modify | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.30 Other | | 3.342 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572895 -0.0065666064 -0.0065666064 4.9819245e-05 -6.8228493e-05 6.9929911e-05 0.00014775632 -0.0065666064 0 572900 -0.0065666064 -0.0065666064 2.4191195e-05 -6.0217855e-05 4.2120895e-05 9.0670547e-05 -0.0065666064 0 573000 -0.0065666064 -0.0065666064 1.1331593e-08 4.7222417e-08 -5.7251361e-09 -7.5025027e-09 -0.0065666064 0 573100 -0.0065666065 -0.0065666065 1.1229075e-08 1.9607408e-07 -1.3320361e-07 -2.9183241e-08 -0.0065666065 0 573200 -0.0065666065 -0.0065666065 1.0973041e-08 1.9257524e-07 -1.3098256e-07 -2.867356e-08 -0.0065666065 0 573300 -0.0065666065 -0.0065666065 1.0723932e-08 1.8878617e-07 -1.2841806e-07 -2.8196311e-08 -0.0065666065 0 573400 -0.0065666065 -0.0065666065 1.0482069e-08 1.8510837e-07 -1.2592858e-07 -2.7733586e-08 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-1.2387108e-08 -0.0065666082 0 582700 -0.0065666082 -0.0065666082 2.4953462e-09 6.3536622e-08 -4.3713184e-08 -1.2337399e-08 -0.0065666082 0 582800 -0.0065666082 -0.0065666082 2.4725908e-09 6.3174807e-08 -4.3468532e-08 -1.2288503e-08 -0.0065666082 0 582895 -0.0065666082 -0.0065666082 2.4513631e-09 6.2837108e-08 -4.3240192e-08 -1.2242826e-08 -0.0065666082 0 Loop time of 42.9142 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660641237 -0.00656660821214 -0.00656660821231 Force two-norm initial, final = 6.47583e-07 4.08617e-07 Force max component initial, final = 3.90033e-07 5.52236e-08 Final line search alpha, max atom move = 1 5.52236e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.301 | 38.301 | 38.301 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2047 | 1.2047 | 1.2047 | 0.0 | 2.81 Output | 0.044071 | 0.044071 | 0.044071 | 0.0 | 0.10 Modify | 0.051774 | 0.051774 | 0.051774 | 0.0 | 0.12 Other | | 3.313 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582895 -0.0065663597 -0.0065663597 0.00036865139 0.00039781406 4.0837379e-05 0.00066730274 -0.0065663597 0 582900 -0.0065663598 -0.0065663598 0.00017915275 0.00021152474 -5.8028041e-05 0.00038396156 -0.0065663598 0 583000 -0.0065663598 -0.0065663598 1.6722954e-08 6.3227455e-07 -6.7151221e-07 8.9406519e-08 -0.0065663598 0 583100 -0.0065663598 -0.0065663598 1.563206e-08 2.6191513e-07 -1.7795168e-07 -3.7067263e-08 -0.0065663598 0 583200 -0.0065663598 -0.0065663598 1.5321486e-08 2.5599196e-07 -1.7341355e-07 -3.6613956e-08 -0.0065663598 0 583300 -0.0065663599 -0.0065663599 1.5020733e-08 2.5140306e-07 -1.7031085e-07 -3.6030013e-08 -0.0065663599 0 583400 -0.0065663599 -0.0065663599 1.4727712e-08 2.4693872e-07 -1.6729405e-07 -3.5461537e-08 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-5.7351749e-08 -1.4778939e-08 -0.0065663616 0 592700 -0.0065663617 -0.0065663617 3.9200659e-09 8.3418121e-08 -5.6955685e-08 -1.4702238e-08 -0.0065663617 0 592800 -0.0065663617 -0.0065663617 3.8823766e-09 8.2840094e-08 -5.6566205e-08 -1.4626758e-08 -0.0065663617 0 592895 -0.0065663617 -0.0065663617 3.8471807e-09 8.2299814e-08 -5.6202139e-08 -1.4556133e-08 -0.0065663617 0 Loop time of 42.8285 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656635974876 -0.00656636169353 -0.0065663616937 Force two-norm initial, final = 2.10793e-06 4.15787e-07 Force max component initial, final = 1.76149e-06 5.40614e-08 Final line search alpha, max atom move = 1 5.40614e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.344 | 38.344 | 38.344 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0797 | 1.0797 | 1.0797 | 0.0 | 2.52 Output | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.05 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.25 Other | | 3.276 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592895 -0.0065663622 -0.0065663622 3.298003e-07 -1.7692779e-05 1.1759125e-05 6.9230552e-06 -0.0065663622 0 592900 -0.0065663622 -0.0065663622 1.5850673e-07 -1.3005902e-05 8.906264e-06 4.5751582e-06 -0.0065663622 0 593000 -0.0065663622 -0.0065663622 5.1482655e-09 7.0056864e-08 -3.7625267e-08 -1.69868e-08 -0.0065663622 0 593100 -0.0065663623 -0.0065663623 5.1141254e-09 1.0085057e-07 -6.8700455e-08 -1.6807736e-08 -0.0065663623 0 593200 -0.0065663623 -0.0065663623 5.0389078e-09 9.980573e-08 -6.8030828e-08 -1.6658178e-08 -0.0065663623 0 593300 -0.0065663623 -0.0065663623 4.9654319e-09 9.8697725e-08 -6.7283022e-08 -1.6518408e-08 -0.0065663623 0 593400 -0.0065663623 -0.0065663623 4.8937734e-09 9.7616555e-08 -6.6553251e-08 -1.6381984e-08 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5.3947967e-08 -3.7083653e-08 -1.0660451e-08 -0.0065663638 0 602700 -0.0065663638 -0.0065663638 2.0556923e-09 5.3745841e-08 -3.6947105e-08 -1.0631659e-08 -0.0065663638 0 602800 -0.0065663638 -0.0065663638 2.0436075e-09 5.3546146e-08 -3.6812165e-08 -1.0603159e-08 -0.0065663638 0 602895 -0.0065663638 -0.0065663638 2.032257e-09 5.3358605e-08 -3.6685472e-08 -1.0576362e-08 -0.0065663638 0 Loop time of 42.8384 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656636222789 -0.00656636384828 -0.00656636384843 Force two-norm initial, final = 4.21179e-07 3.89819e-07 Force max component initial, final = 5.40614e-08 5.19107e-08 Final line search alpha, max atom move = 1 5.19107e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.304 | 38.304 | 38.304 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2049 | 1.2049 | 1.2049 | 0.0 | 2.81 Output | 0.0033197 | 0.0033197 | 0.0033197 | 0.0 | 0.01 Modify | 0.088448 | 0.088448 | 0.088448 | 0.0 | 0.21 Other | | 3.238 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602895 -0.0065663798 -0.0065663798 -2.1148771e-05 1.0500277e-05 -1.717047e-05 -5.6776121e-05 -0.0065663798 0 602900 -0.0065663798 -0.0065663798 -1.0272231e-05 1.2048175e-05 -8.340892e-06 -3.4523976e-05 -0.0065663798 0 603000 -0.0065663799 -0.0065663799 -1.1616151e-10 5.3107938e-08 -3.6871965e-08 -1.6584457e-08 -0.0065663799 0 603100 -0.0065663799 -0.0065663799 -9.4894023e-11 2.2388968e-08 -1.584354e-08 -6.8301097e-09 -0.0065663799 0 603200 -0.0065663799 -0.0065663799 -5.1683206e-11 2.2919644e-08 -1.6176526e-08 -6.8981676e-09 -0.0065663799 0 603300 -0.0065663799 -0.0065663799 -9.8745765e-12 2.3504852e-08 -1.6571266e-08 -6.9632103e-09 -0.0065663799 0 603400 -0.0065663799 -0.0065663799 3.0500593e-11 2.4069215e-08 -1.6951966e-08 -7.0257471e-09 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-0.0065663812 1.0337577e-09 3.6573816e-08 -2.5347323e-08 -8.1252206e-09 -0.0065663812 0 612800 -0.0065663813 -0.0065663813 1.0336169e-09 3.6550327e-08 -2.5330916e-08 -8.1185599e-09 -0.0065663813 0 612895 -0.0065663813 -0.0065663813 1.0334318e-09 3.6527247e-08 -2.5314809e-08 -8.1121429e-09 -0.0065663813 0 Loop time of 42.9315 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656637984542 -0.00656638126433 -0.00656638126447 Force two-norm initial, final = 4.18712e-07 3.66676e-07 Force max component initial, final = 1.49876e-07 4.96021e-08 Final line search alpha, max atom move = 1 4.96021e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.888 | 38.888 | 38.888 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84604 | 0.84604 | 0.84604 | 0.0 | 1.97 Output | 0.0033617 | 0.0033617 | 0.0033617 | 0.0 | 0.01 Modify | 0.068 | 0.068 | 0.068 | 0.0 | 0.16 Other | | 3.126 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612895 -0.0065664127 -0.0065664127 -4.2569625e-05 3.8638716e-05 -4.6041076e-05 -0.00012030652 -0.0065664127 0 612900 -0.0065664127 -0.0065664127 -2.0674732e-05 3.7055132e-05 -2.55579e-05 -7.352143e-05 -0.0065664127 0 613000 -0.0065664127 -0.0065664127 -4.6074967e-09 4.831995e-08 -4.4267813e-08 -1.7874627e-08 -0.0065664127 0 613100 -0.0065664127 -0.0065664127 -4.5424288e-09 -4.3987425e-08 2.8880034e-08 1.4801048e-09 -0.0065664127 0 613200 -0.0065664127 -0.0065664127 -4.392111e-09 -4.2081237e-08 2.7679481e-08 1.2254232e-09 -0.0065664127 0 613300 -0.0065664127 -0.0065664127 -4.246176e-09 -3.9999008e-08 2.6274853e-08 9.8562699e-10 -0.0065664127 0 613400 -0.0065664127 -0.0065664127 -4.1048011e-09 -3.7981271e-08 2.4913484e-08 7.5338421e-10 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-0.0065664139 0 622600 -0.0065664139 -0.0065664139 2.0555002e-10 2.2453953e-08 -1.5802413e-08 -6.0348895e-09 -0.0065664139 0 622700 -0.0065664139 -0.0065664139 2.1517891e-10 2.2573339e-08 -1.5882147e-08 -6.0456553e-09 -0.0065664139 0 622800 -0.0065664139 -0.0065664139 2.2456327e-10 2.2689148e-08 -1.5959458e-08 -6.0560007e-09 -0.0065664139 0 622895 -0.0065664139 -0.0065664139 2.332471e-10 2.2795945e-08 -1.6030748e-08 -6.0654561e-09 -0.0065664139 0 Loop time of 42.9659 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656641268009 -0.00656641393472 -0.00656641393484 Force two-norm initial, final = 5.10388e-07 3.44755e-07 Force max component initial, final = 3.17581e-07 4.72121e-08 Final line search alpha, max atom move = 1 4.72121e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.917 | 38.917 | 38.917 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0262 | 1.0262 | 1.0262 | 0.0 | 2.39 Output | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.06 Modify | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.11 Other | | 2.951 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622895 -0.0065664607 -0.0065664607 -6.3899066e-05 6.6723312e-05 -7.4852593e-05 -0.00018356792 -0.0065664607 0 622900 -0.0065664607 -0.0065664607 -3.1032877e-05 6.2007298e-05 -4.2750285e-05 -0.00011235564 -0.0065664607 0 623000 -0.0065664607 -0.0065664607 -8.9049494e-09 4.70335e-08 -5.3977451e-08 -1.9770898e-08 -0.0065664607 0 623100 -0.0065664607 -0.0065664607 -8.7976766e-09 -1.068086e-07 7.1238419e-08 9.1771463e-09 -0.0065664607 0 623200 -0.0065664607 -0.0065664607 -8.5419687e-09 -1.0357899e-07 6.9204909e-08 8.7481731e-09 -0.0065664607 0 623300 -0.0065664608 -0.0065664608 -8.2936609e-09 -1.0005095e-07 6.6824524e-08 8.3454473e-09 -0.0065664608 0 623400 -0.0065664608 -0.0065664608 -8.053054e-09 -9.6629914e-08 6.4515867e-08 7.9548856e-09 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-0.0065664618 -5.5466264e-10 9.506235e-09 -7.0443589e-09 -4.1258641e-09 -0.0065664618 0 632700 -0.0065664618 -0.0065664618 -5.360221e-10 9.7564537e-09 -7.2122219e-09 -4.1522981e-09 -0.0065664618 0 632800 -0.0065664618 -0.0065664618 -5.1781061e-10 1.0000522e-08 -7.3759362e-09 -4.1780176e-09 -0.0065664618 0 632895 -0.0065664618 -0.0065664618 -5.0089339e-10 1.0226854e-08 -7.5277346e-09 -4.2017996e-09 -0.0065664618 0 Loop time of 42.8732 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656646070455 -0.00656646182247 -0.00656646182257 Force two-norm initial, final = 6.55667e-07 3.23733e-07 Force max component initial, final = 4.84576e-07 4.50427e-08 Final line search alpha, max atom move = 1 4.50427e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.823 | 37.823 | 37.823 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1148 | 1.1148 | 1.1148 | 0.0 | 2.60 Output | 0.003376 | 0.003376 | 0.003376 | 0.0 | 0.01 Modify | 0.088443 | 0.088443 | 0.088443 | 0.0 | 0.21 Other | | 3.844 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632895 -0.0065665239 -0.0065665239 -8.5100046e-05 9.4756794e-05 -0.00010360451 -0.00024645242 -0.0065665239 0 632900 -0.0065665239 -0.0065665239 -4.132867e-05 8.6899737e-05 -5.9925037e-05 -0.00015096071 -0.0065665239 0 633000 -0.0065665239 -0.0065665239 -1.3118172e-08 4.7531588e-08 -6.4834507e-08 -2.2051595e-08 -0.0065665239 0 633100 -0.0065665239 -0.0065665239 -1.2968983e-08 -1.6778237e-07 1.1240869e-07 1.6466737e-08 -0.0065665239 0 633200 -0.0065665239 -0.0065665239 -1.2608512e-08 -1.6326189e-07 1.0956292e-07 1.5873431e-08 -0.0065665239 0 633300 -0.0065665239 -0.0065665239 -1.2258512e-08 -1.583199e-07 1.0622717e-07 1.5317195e-08 -0.0065665239 0 633400 -0.0065665239 -0.0065665239 -1.1919359e-08 -1.535265e-07 1.0299103e-07 1.4777395e-08 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-0.0065665248 -1.2878088e-09 -2.8555119e-09 1.3247693e-09 -2.3326839e-09 -0.0065665248 0 642700 -0.0065665248 -0.0065665248 -1.2604481e-09 -2.4795144e-09 1.0720344e-09 -2.3738644e-09 -0.0065665248 0 642800 -0.0065665249 -0.0065665249 -1.2337034e-09 -2.1122036e-09 8.2514611e-10 -2.4140526e-09 -0.0065665249 0 642895 -0.0065665249 -0.0065665249 -1.2088292e-09 -1.7710595e-09 5.9588755e-10 -2.4513155e-09 -0.0065665249 0 Loop time of 43.0053 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656652385899 -0.00656652486517 -0.00656652486526 Force two-norm initial, final = 8.257e-07 3.03628e-07 Force max component initial, final = 6.50573e-07 4.26485e-08 Final line search alpha, max atom move = 1 4.26485e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.493 | 38.493 | 38.493 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.21 | 1.21 | 1.21 | 0.0 | 2.81 Output | 0.039995 | 0.039995 | 0.039995 | 0.0 | 0.09 Modify | 0.051747 | 0.051747 | 0.051747 | 0.0 | 0.12 Other | | 3.21 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642895 -0.0065666021 -0.0065666021 -0.00010613449 0.00012274178 -0.00013229573 -0.00030884952 -0.0065666021 0 642900 -0.0065666021 -0.0065666021 -5.1543571e-05 0.00011172759 -7.7089127e-05 -0.00018926917 -0.0065666021 0 643000 -0.0065666021 -0.0065666021 -1.7266151e-08 4.9424475e-08 -7.6563838e-08 -2.4659091e-08 -0.0065666021 0 643100 -0.0065666021 -0.0065666021 -1.7075295e-08 -2.2730493e-07 1.5268642e-07 2.3392627e-08 -0.0065666021 0 643200 -0.0065666021 -0.0065666021 -1.6610876e-08 -2.2152526e-07 1.4904777e-07 2.2644857e-08 -0.0065666021 0 643300 -0.0065666021 -0.0065666021 -1.6159986e-08 -2.1520016e-07 1.4477569e-07 2.1944507e-08 -0.0065666021 0 643400 -0.0065666021 -0.0065666021 -1.5723161e-08 -2.0906432e-07 1.4063046e-07 2.1264376e-08 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-2.0080526e-09 -1.4849938e-08 9.4570783e-09 -6.3129801e-10 -0.006566603 0 652700 -0.006566603 -0.006566603 -1.9721895e-09 -1.4351599e-08 9.1215648e-09 -6.8653464e-10 -0.006566603 0 652800 -0.006566603 -0.006566603 -1.9370979e-09 -1.3864393e-08 8.7935776e-09 -7.4047778e-10 -0.006566603 0 652895 -0.006566603 -0.006566603 -1.9044554e-09 -1.3411584e-08 8.4887763e-09 -7.9055846e-10 -0.006566603 0 Loop time of 42.9143 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660205735 -0.00656660297605 -0.00656660297614 Force two-norm initial, final = 1.00714e-06 2.84618e-07 Force max component initial, final = 8.15282e-07 4.05547e-08 Final line search alpha, max atom move = 1 4.05547e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.736 | 38.736 | 38.736 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0461 | 1.0461 | 1.0461 | 0.0 | 2.44 Output | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 0.01 Modify | 0.072138 | 0.072138 | 0.072138 | 0.0 | 0.17 Other | | 3.057 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652895 -0.0065666952 -0.0065666952 -0.00012696366 0.00015068053 -0.00016092466 -0.00037064684 -0.0065666952 0 652900 -0.0065666952 -0.0065666952 -6.1658706e-05 0.0001364857 -9.4249347e-05 -0.00022721247 -0.0065666952 0 653000 -0.0065666952 -0.0065666952 -2.1342442e-08 5.2693667e-08 -8.9140141e-08 -2.7580852e-08 -0.0065666952 0 653100 -0.0065666952 -0.0065666952 -2.1110441e-08 -2.854035e-07 1.9211851e-07 2.9953666e-08 -0.0065666952 0 653200 -0.0065666952 -0.0065666952 -2.0543323e-08 -2.7839954e-07 1.8770786e-07 2.9061718e-08 -0.0065666952 0 653300 -0.0065666952 -0.0065666952 -1.9992824e-08 -2.7072531e-07 1.8251987e-07 2.8226967e-08 -0.0065666952 0 653400 -0.0065666953 -0.0065666953 -1.9459587e-08 -2.6327989e-07 1.7748527e-07 2.7415851e-08 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1.7411025e-08 9.8511768e-10 -0.006566696 0 662700 -0.006566696 -0.006566696 -2.675792e-09 -2.5938433e-08 1.6994525e-08 9.1653167e-10 -0.006566696 0 662800 -0.006566696 -0.006566696 -2.6325586e-09 -2.5334335e-08 1.6587174e-08 8.4948559e-10 -0.006566696 0 662895 -0.006566696 -0.006566696 -2.5923257e-09 -2.4772636e-08 1.6208467e-08 7.8719145e-10 -0.006566696 0 Loop time of 43.0388 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656669518864 -0.006566696044 -0.00656669604407 Force two-norm initial, final = 1.19392e-06 2.66992e-07 Force max component initial, final = 9.78404e-07 3.86185e-08 Final line search alpha, max atom move = 1 3.86185e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.575 | 38.575 | 38.575 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.227 | 1.227 | 1.227 | 0.0 | 2.85 Output | 0.023697 | 0.023697 | 0.023697 | 0.0 | 0.06 Modify | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.03 Other | | 3.202 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662895 -0.0065668031 -0.0065668031 -0.00014754816 0.00017857489 -0.00018948922 -0.00043173014 -0.0065668031 0 662900 -0.0065668031 -0.0065668031 -7.1654879e-05 0.00016116848 -0.00011141226 -0.00026472085 -0.0065668031 0 663000 -0.0065668031 -0.0065668031 -2.5331529e-08 5.7452844e-08 -1.0262804e-07 -3.0819391e-08 -0.0065668031 0 663100 -0.0065668032 -0.0065668032 -2.5059245e-08 -3.4197268e-07 2.3066153e-07 3.6133412e-08 -0.0065668032 0 663200 -0.0065668032 -0.0065668032 -2.4391229e-08 -3.3378381e-07 2.2550206e-07 3.5108066e-08 -0.0065668032 0 663300 -0.0065668032 -0.0065668032 -2.3742921e-08 -3.2479864e-07 2.1942077e-07 3.4149098e-08 -0.0065668032 0 663400 -0.0065668032 -0.0065668032 -2.3115047e-08 -3.1608062e-07 2.1351871e-07 3.3216775e-08 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-3.4241099e-09 -3.7993732e-08 2.5205195e-08 2.5162065e-09 -0.0065668039 0 672700 -0.0065668039 -0.0065668039 -3.3718313e-09 -3.7259888e-08 2.470946e-08 2.4349347e-09 -0.0065668039 0 672800 -0.0065668039 -0.0065668039 -3.3206575e-09 -3.654195e-08 2.4224499e-08 2.3554786e-09 -0.0065668039 0 672895 -0.0065668039 -0.0065668039 -3.2730363e-09 -3.5874223e-08 2.3773503e-08 2.2816117e-09 -0.0065668039 0 Loop time of 42.8841 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065668031169 -0.00656680393313 -0.0065668039332 Force two-norm initial, final = 1.38299e-06 2.5113e-07 Force max component initial, final = 1.13964e-06 3.65641e-08 Final line search alpha, max atom move = 1 3.65641e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.838 | 38.838 | 38.838 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0502 | 1.0502 | 1.0502 | 0.0 | 2.45 Output | 0.044186 | 0.044186 | 0.044186 | 0.0 | 0.10 Modify | 0.051531 | 0.051531 | 0.051531 | 0.0 | 0.12 Other | | 2.9 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672895 -0.0065669257 -0.0065669257 -0.00016784782 0.00020642618 -0.00021798672 -0.00049198292 -0.0065669257 0 672900 -0.0065669257 -0.0065669257 -8.1512518e-05 0.0001857698 -0.00012858416 -0.0003017232 -0.0065669257 0 673000 -0.0065669257 -0.0065669257 -2.921418e-08 6.3870251e-08 -1.171304e-07 -3.4382394e-08 -0.0065669257 0 673100 -0.0065669257 -0.0065669257 -2.8902844e-08 -3.9685116e-07 2.6823276e-07 4.1909869e-08 -0.0065669257 0 673200 -0.0065669257 -0.0065669257 -2.8136314e-08 -3.8752154e-07 2.6235022e-07 4.0762379e-08 -0.0065669257 0 673300 -0.0065669258 -0.0065669258 -2.7392541e-08 -3.772683e-07 2.5540081e-07 3.9689867e-08 -0.0065669258 0 673400 -0.0065669258 -0.0065669258 -2.6672348e-08 -3.6731921e-07 2.4865559e-07 3.8646573e-08 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3.8610548e-08 4.8989898e-09 -0.0065669264 0 681800 -0.0065669264 -0.0065669264 -4.6499336e-09 -5.6644447e-08 3.7909995e-08 4.7846506e-09 -0.0065669264 0 681900 -0.0065669264 -0.0065669264 -4.5783555e-09 -5.5633202e-08 3.7225208e-08 4.6729271e-09 -0.0065669264 0 682000 -0.0065669264 -0.0065669264 -4.5083597e-09 -5.4644567e-08 3.6555751e-08 4.5637363e-09 -0.0065669264 0 682100 -0.0065669264 -0.0065669264 -4.439885e-09 -5.3677912e-08 3.5901236e-08 4.4570207e-09 -0.0065669264 0 682200 -0.0065669264 -0.0065669264 -4.3728925e-09 -5.2732636e-08 3.5261241e-08 4.3527179e-09 -0.0065669264 0 682300 -0.0065669264 -0.0065669264 -4.3073554e-09 -5.1808183e-08 3.463537e-08 4.2507468e-09 -0.0065669264 0 682400 -0.0065669265 -0.0065669265 -4.2432191e-09 -5.0903974e-08 3.4023253e-08 4.1510635e-09 -0.0065669265 0 682500 -0.0065669265 -0.0065669265 -4.1804587e-09 -5.0019481e-08 3.3424515e-08 4.0535899e-09 -0.0065669265 0 682600 -0.0065669265 -0.0065669265 -4.1190354e-09 -4.9154176e-08 3.2838794e-08 3.9582751e-09 -0.0065669265 0 682700 -0.0065669265 -0.0065669265 -4.0589047e-09 -4.8307537e-08 3.2265759e-08 3.8650642e-09 -0.0065669265 0 682800 -0.0065669265 -0.0065669265 -4.0000435e-09 -4.7479083e-08 3.1705063e-08 3.7738899e-09 -0.0065669265 0 682895 -0.0065669265 -0.0065669265 -3.9452576e-09 -4.6708443e-08 3.118353e-08 3.6891397e-09 -0.0065669265 0 Loop time of 43.7941 on 1 procs for 10000 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656692568073 -0.00656692648219 -0.00656692648225 Force two-norm initial, final = 1.5726e-06 2.37486e-07 Force max component initial, final = 1.29867e-06 3.44902e-08 Final line search alpha, max atom move = 1 3.44902e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1862 | 1.1862 | 1.1862 | 0.0 | 2.71 Output | 0.023808 | 0.023808 | 0.023808 | 0.0 | 0.05 Modify | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.03 Other | | 3.412 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682895 -0.0065670627 -0.0065670627 -0.00018782158 0.00023423508 -0.00024641379 -0.00055128602 -0.0065670627 0 682900 -0.0065670627 -0.0065670627 -9.1211616e-05 0.00021028288 -0.000145771 -0.00033814673 -0.0065670627 0 683000 -0.0065670627 -0.0065670627 -3.2969577e-08 7.2138438e-08 -1.3276846e-07 -3.8278713e-08 -0.0065670627 0 683100 -0.0065670627 -0.0065670627 -3.2620814e-08 -4.498514e-07 3.0472967e-07 4.7259285e-08 -0.0065670627 0 683200 -0.0065670628 -0.0065670628 -3.1758722e-08 -4.3943015e-07 2.9815261e-07 4.6001383e-08 -0.0065670628 0 683300 -0.0065670628 -0.0065670628 -3.0922389e-08 -4.279565e-07 2.9036289e-07 4.4826443e-08 -0.0065670628 0 683400 -0.0065670628 -0.0065670628 -3.0112726e-08 -4.1682246e-07 2.8280143e-07 4.368285e-08 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4.0300756e-08 5.3060931e-09 -0.0065670635 0 692700 -0.0065670635 -0.0065670635 -4.7346258e-09 -5.9058097e-08 3.9652516e-08 5.2017031e-09 -0.0065670635 0 692800 -0.0065670635 -0.0065670635 -4.6683599e-09 -5.8122832e-08 3.9018153e-08 5.0995998e-09 -0.0065670635 0 692895 -0.0065670635 -0.0065670635 -4.6066779e-09 -5.7252701e-08 3.8428018e-08 5.0046494e-09 -0.0065670635 0 Loop time of 45.1556 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065670626925 -0.00656706350359 -0.00656706350364 Force two-norm initial, final = 1.76164e-06 2.26564e-07 Force max component initial, final = 1.4552e-06 3.28227e-08 Final line search alpha, max atom move = 1 3.28227e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.633 | 40.633 | 40.633 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1085 | 1.1085 | 1.1085 | 0.0 | 2.45 Output | 0.03643 | 0.03643 | 0.03643 | 0.0 | 0.08 Modify | 0.031458 | 0.031458 | 0.031458 | 0.0 | 0.07 Other | | 3.346 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692895 -0.0065672139 -0.0065672139 -0.00020742732 0.0002620015 -0.00027476626 -0.0006095172 -0.0065672139 0 692900 -0.006567214 -0.006567214 -0.00010073166 0.00023470014 -0.00016297835 -0.00037391677 -0.006567214 0 693000 -0.006567214 -0.006567214 -3.6576277e-08 8.2460684e-08 -1.4967301e-07 -4.2516504e-08 -0.006567214 0 693100 -0.006567214 -0.006567214 -3.6192091e-08 -5.0077282e-07 3.400385e-07 5.2158045e-08 -0.006567214 0 693200 -0.006567214 -0.006567214 -3.5237961e-08 -4.8931403e-07 3.3279827e-07 5.080188e-08 -0.006567214 0 693300 -0.006567214 -0.006567214 -3.4312535e-08 -4.7667243e-07 3.2419881e-07 4.9536007e-08 -0.006567214 0 693400 -0.0065672141 -0.0065672141 -3.3416796e-08 -4.6440427e-07 3.1585068e-07 4.8303195e-08 -0.0065672141 0 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-7.054036e-08 4.7573909e-08 6.5537472e-09 -0.0065672148 0 702700 -0.0065672148 -0.0065672148 -5.396015e-09 -6.9479895e-08 4.6852833e-08 6.4390174e-09 -0.0065672148 0 702800 -0.0065672148 -0.0065672148 -5.3226768e-09 -6.8441922e-08 4.6147109e-08 6.3267828e-09 -0.0065672148 0 702895 -0.0065672148 -0.0065672148 -5.2544164e-09 -6.7476138e-08 4.5490496e-08 6.2223928e-09 -0.0065672148 0 Loop time of 45.4001 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656721393729 -0.00656721478239 -0.00656721478243 Force two-norm initial, final = 1.94934e-06 2.18866e-07 Force max component initial, final = 1.60889e-06 3.10671e-08 Final line search alpha, max atom move = 1 3.10671e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.89 | 40.89 | 40.89 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0782 | 1.0782 | 1.0782 | 0.0 | 2.37 Output | 0.06031 | 0.06031 | 0.06031 | 0.0 | 0.13 Modify | 0.053278 | 0.053278 | 0.053278 | 0.0 | 0.12 Other | | 3.318 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702895 -0.0065673792 -0.0065673792 -0.0002266217 0.00028972449 -0.00030303897 -0.00066655062 -0.0065673792 0 702900 -0.0065673792 -0.0065673792 -0.00011005155 0.00025901305 -0.00018021128 -0.0004089564 -0.0065673792 0 703000 -0.0065673792 -0.0065673792 -4.0012751e-08 9.5044e-08 -1.679801e-07 -4.7102152e-08 -0.0065673792 0 703100 -0.0065673792 -0.0065673792 -3.9595521e-08 -5.4940835e-07 3.7403824e-07 5.6583546e-08 -0.0065673792 0 703200 -0.0065673793 -0.0065673793 -3.8553457e-08 -5.3697105e-07 3.6616906e-07 5.5141622e-08 -0.0065673793 0 703300 -0.0065673793 -0.0065673793 -3.7542944e-08 -5.2321872e-07 3.5679322e-07 5.379667e-08 -0.0065673793 0 703400 -0.0065673793 -0.0065673793 -3.6565051e-08 -5.0987192e-07 3.4769073e-07 5.2486035e-08 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7.5709474e-09 -0.0065673801 0 712800 -0.0065673801 -0.0065673801 -5.9597456e-09 -7.8400129e-08 5.3071451e-08 7.4494408e-09 -0.0065673801 0 712895 -0.0065673801 -0.0065673801 -5.885244e-09 -7.7342903e-08 5.2350751e-08 7.3364203e-09 -0.0065673801 0 Loop time of 45.3936 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065673791717 -0.00656738007497 -0.00656738007502 Force two-norm initial, final = 2.13506e-06 2.14813e-07 Force max component initial, final = 1.75941e-06 2.93922e-08 Final line search alpha, max atom move = 1 2.93922e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.789 | 40.789 | 40.789 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.29 Output | 0.024608 | 0.024608 | 0.024608 | 0.0 | 0.05 Modify | 0.048087 | 0.048087 | 0.048087 | 0.0 | 0.11 Other | | 3.492 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712895 -0.0065675581 -0.0065675581 -0.00024536004 0.00031740205 -0.00033122572 -0.00072225645 -0.0065675581 0 712900 -0.0065675581 -0.0065675581 -0.00011914952 0.00028321205 -0.00019747437 -0.00044318625 -0.0065675581 0 713000 -0.0065675582 -0.0065675582 -4.3257687e-08 1.100951e-07 -1.8782856e-07 -5.2039603e-08 -0.0065675582 0 713100 -0.0065675582 -0.0065675582 -4.2810174e-08 -5.9554809e-07 4.0660274e-07 6.0514831e-08 -0.0065675582 0 713200 -0.0065675582 -0.0065675582 -4.1684823e-08 -5.8219617e-07 3.9814174e-07 5.8999963e-08 -0.0065675582 0 713300 -0.0065675583 -0.0065675583 -4.059378e-08 -5.6739511e-07 3.8802571e-07 5.7588056e-08 -0.0065675583 0 713400 -0.0065675583 -0.0065675583 -3.9538174e-08 -5.5302976e-07 3.7820394e-07 5.6211298e-08 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-0.0065675591 0 722700 -0.0065675591 -0.0065675591 -6.6624367e-09 -8.9187622e-08 6.0608772e-08 8.5915397e-09 -0.0065675591 0 722800 -0.0065675591 -0.0065675591 -6.5761187e-09 -8.7958266e-08 5.9768228e-08 8.4616818e-09 -0.0065675591 0 722895 -0.0065675591 -0.0065675591 -6.4957641e-09 -8.6814218e-08 5.8986047e-08 8.3408782e-09 -0.0065675591 0 Loop time of 45.2605 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656755812239 -0.00656755910769 -0.00656755910773 Force two-norm initial, final = 2.3183e-06 2.14664e-07 Force max component initial, final = 1.90642e-06 3.45802e-08 Final line search alpha, max atom move = 1 3.45802e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.844 | 40.844 | 40.844 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1329 | 1.1329 | 1.1329 | 0.0 | 2.50 Output | 0.0037508 | 0.0037508 | 0.0037508 | 0.0 | 0.01 Modify | 0.04826 | 0.04826 | 0.04826 | 0.0 | 0.11 Other | | 3.231 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722895 -0.0065677505 -0.0065677505 -0.00026359612 0.00034503099 -0.00035931902 -0.00077650032 -0.0065677505 0 722900 -0.0065677505 -0.0065677505 -0.00012800309 0.00030728635 -0.00021477151 -0.00047652412 -0.0065677505 0 723000 -0.0065677506 -0.0065677506 -4.6290291e-08 1.2781752e-07 -2.0935851e-07 -5.7329876e-08 -0.0065677506 0 723100 -0.0065677506 -0.0065677506 -4.5815591e-08 -6.3898164e-07 4.3760188e-07 6.3932992e-08 -0.0065677506 0 723200 -0.0065677506 -0.0065677506 -4.4612156e-08 -6.2478377e-07 4.285891e-07 6.2358205e-08 -0.0065677506 0 723300 -0.0065677506 -0.0065677506 -4.3445665e-08 -6.0900065e-07 4.1777198e-07 6.0891681e-08 -0.0065677506 0 723400 -0.0065677507 -0.0065677507 -4.231729e-08 -5.9368137e-07 4.0726879e-07 5.9460712e-08 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6.803893e-08 9.6354596e-09 -0.0065677516 0 732700 -0.0065677516 -0.0065677516 -7.2603952e-09 -9.8392441e-08 6.7116065e-08 9.4951903e-09 -0.0065677516 0 732800 -0.0065677516 -0.0065677516 -7.1682525e-09 -9.7075278e-08 6.6212598e-08 9.3579228e-09 -0.0065677516 0 732895 -0.0065677516 -0.0065677516 -7.0824678e-09 -9.5849451e-08 6.5371827e-08 9.2302214e-09 -0.0065677516 0 Loop time of 45.3632 on 1 procs for 10000 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656775048456 -0.00656775157518 -0.00656775157523 Force two-norm initial, final = 2.49859e-06 2.1845e-07 Force max component initial, final = 2.04957e-06 3.97032e-08 Final line search alpha, max atom move = 1 3.97032e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.499 | 40.499 | 40.499 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2871 | 1.2871 | 1.2871 | 0.0 | 2.84 Output | 0.0036976 | 0.0036976 | 0.0036976 | 0.0 | 0.01 Modify | 0.069199 | 0.069199 | 0.069199 | 0.0 | 0.15 Other | | 3.504 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732895 -0.0065679559 -0.0065679559 -0.00028128206 0.00037260679 -0.00038731001 -0.00082914296 -0.0065679559 0 732900 -0.0065679559 -0.0065679559 -0.00013658897 0.0003312238 -0.00023210592 -0.00050888479 -0.0065679559 0 733000 -0.006567956 -0.006567956 -4.909043e-08 1.4840954e-07 -2.3271022e-07 -6.2970612e-08 -0.006567956 0 733100 -0.006567956 -0.006567956 -4.8592003e-08 -6.7949979e-07 4.6690231e-07 6.6821478e-08 -0.006567956 0 733200 -0.0065679561 -0.0065679561 -4.7316213e-08 -6.6452937e-07 4.5738079e-07 6.5199946e-08 -0.0065679561 0 733300 -0.0065679561 -0.0065679561 -4.6079843e-08 -6.4783544e-07 4.4590459e-07 6.3691319e-08 -0.0065679561 0 733400 -0.0065679561 -0.0065679561 -4.4884143e-08 -6.3163132e-07 4.3476068e-07 6.2218209e-08 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-0.0065679571 0 742700 -0.0065679571 -0.0065679571 -7.8300363e-09 -1.0710823e-07 7.3341406e-08 1.0276715e-08 -0.0065679571 0 742800 -0.0065679571 -0.0065679571 -7.7325667e-09 -1.0570914e-07 7.2378403e-08 1.0133033e-08 -0.0065679571 0 742895 -0.0065679571 -0.0065679571 -7.6418064e-09 -1.0440697e-07 7.1482179e-08 9.9993745e-09 -0.0065679571 0 Loop time of 45.5037 on 1 procs for 10000 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065679559202 -0.0065679571387 -0.00656795713875 Force two-norm initial, final = 2.67551e-06 2.25967e-07 Force max component initial, final = 2.18848e-06 4.4752e-08 Final line search alpha, max atom move = 1 4.4752e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.902 | 40.902 | 40.902 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2283 | 1.2283 | 1.2283 | 0.0 | 2.70 Output | 0.061827 | 0.061827 | 0.061827 | 0.0 | 0.14 Modify | 0.072357 | 0.072357 | 0.072357 | 0.0 | 0.16 Other | | 3.239 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742895 -0.0065681741 -0.0065681741 -0.00029836818 0.00040012342 -0.00041518825 -0.0008800397 -0.0065681741 0 742900 -0.0065681741 -0.0065681741 -0.00014488299 0.00035501072 -0.00024947999 -0.0005401797 -0.0065681741 0 743000 -0.0065681741 -0.0065681741 -5.1638885e-08 1.7206214e-07 -2.5802307e-07 -6.8955722e-08 -0.0065681741 0 743100 -0.0065681742 -0.0065681742 -5.1120485e-08 -7.1689604e-07 4.9436817e-07 6.9166417e-08 -0.0065681742 0 743200 -0.0065681742 -0.0065681742 -4.9778567e-08 -7.0123102e-07 4.843839e-07 6.7511426e-08 -0.0065681742 0 743300 -0.0065681743 -0.0065681743 -4.8478404e-08 -6.8370202e-07 4.7229356e-07 6.5973246e-08 -0.0065681743 0 743400 -0.0065681743 -0.0065681743 -4.7221274e-08 -6.6668655e-07 4.6055256e-07 6.4470165e-08 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1.1083836e-08 -0.0065681754 0 752700 -0.0065681754 -0.0065681754 -8.3677641e-09 -1.152921e-07 7.9257293e-08 1.0931511e-08 -0.0065681754 0 752800 -0.0065681754 -0.0065681754 -8.2654885e-09 -1.1381735e-07 7.8238431e-08 1.0782457e-08 -0.0065681754 0 752895 -0.0065681754 -0.0065681754 -8.1702602e-09 -1.1244472e-07 7.7290149e-08 1.0643791e-08 -0.0065681754 0 Loop time of 45.3373 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656817405614 -0.00656817542416 -0.00656817542421 Force two-norm initial, final = 2.84864e-06 2.36825e-07 Force max component initial, final = 2.32278e-06 4.97165e-08 Final line search alpha, max atom move = 1 4.97165e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.022 | 41.022 | 41.022 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91577 | 0.91577 | 0.91577 | 0.0 | 2.02 Output | 0.0038955 | 0.0038955 | 0.0038955 | 0.0 | 0.01 Modify | 0.02739 | 0.02739 | 0.02739 | 0.0 | 0.06 Other | | 3.369 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752895 -0.0065684045 -0.0065684045 -0.00031480283 0.00042757318 -0.00044294159 -0.00092904008 -0.0065684045 0 752900 -0.0065684045 -0.0065684045 -0.00015286005 0.00037863176 -0.00026689521 -0.00057031669 -0.0065684045 0 753000 -0.0065684046 -0.0065684046 -5.3917467e-08 1.9895708e-07 -2.8543459e-07 -7.5274899e-08 -0.0065684046 0 753100 -0.0065684046 -0.0065684046 -5.3383175e-08 -7.50968e-07 5.1986159e-07 7.0956883e-08 -0.0065684046 0 753200 -0.0065684047 -0.0065684047 -5.1981841e-08 -7.3469078e-07 5.0946354e-07 6.928171e-08 -0.0065684047 0 753300 -0.0065684047 -0.0065684047 -5.0624411e-08 -7.164068e-07 4.9680701e-07 6.7726562e-08 -0.0065684047 0 753400 -0.0065684047 -0.0065684047 -4.931221e-08 -6.9865768e-07 4.8451537e-07 6.6205674e-08 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8.5929062e-08 1.1612387e-08 -0.006568406 0 762700 -0.006568406 -0.006568406 -8.87002e-09 -1.2290117e-07 8.483543e-08 1.1455677e-08 -0.006568406 0 762800 -0.006568406 -0.006568406 -8.7635205e-09 -1.2135749e-07 8.3764637e-08 1.1302293e-08 -0.006568406 0 762895 -0.006568406 -0.006568406 -8.6643361e-09 -1.1992062e-07 8.2767991e-08 1.115962e-08 -0.006568406 0 Loop time of 45.4089 on 1 procs for 10000 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656840448208 -0.00656840602007 -0.00656840602013 Force two-norm initial, final = 3.01757e-06 2.50526e-07 Force max component initial, final = 2.45207e-06 5.45854e-08 Final line search alpha, max atom move = 1 5.45854e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2313 | 1.2313 | 1.2313 | 0.0 | 2.71 Output | 0.0033791 | 0.0033791 | 0.0033791 | 0.0 | 0.01 Modify | 0.08917 | 0.08917 | 0.08917 | 0.0 | 0.20 Other | | 3.361 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762895 -0.0065686467 -0.0065686467 -0.00033053233 0.00045494648 -0.00047055596 -0.0009759875 -0.0065686467 0 762900 -0.0065686468 -0.0065686468 -0.00016049405 0.00040206969 -0.00028435203 -0.0005991998 -0.0065686468 0 763000 -0.0065686469 -0.0065686469 -5.59093e-08 2.292648e-07 -3.1507933e-07 -8.1913369e-08 -0.0065686469 0 763100 -0.0065686469 -0.0065686469 -5.5363447e-08 -7.8151887e-07 5.4324335e-07 7.2185182e-08 -0.0065686469 0 763200 -0.006568647 -0.006568647 -5.390985e-08 -7.6471608e-07 5.3248349e-07 7.0503047e-08 -0.006568647 0 763300 -0.006568647 -0.006568647 -5.2502125e-08 -7.4576146e-07 5.1931166e-07 6.8943422e-08 -0.006568647 0 763400 -0.006568647 -0.006568647 -5.114162e-08 -7.273605e-07 5.0651881e-07 6.7416828e-08 -0.006568647 0 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9.118912e-08 1.2006073e-08 -0.0065686485 0 772700 -0.0065686485 -0.0065686485 -9.3333878e-09 -1.2989304e-07 9.0046847e-08 1.1846033e-08 -0.0065686485 0 772800 -0.0065686485 -0.0065686485 -9.2232524e-09 -1.2828757e-07 8.8928384e-08 1.168943e-08 -0.0065686485 0 772895 -0.0065686485 -0.0065686485 -9.1206859e-09 -1.2679313e-07 8.7887334e-08 1.1543735e-08 -0.0065686485 0 Loop time of 43.9718 on 1 procs for 10000 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656864674838 -0.0065686484754 -0.00656864847547 Force two-norm initial, final = 3.18189e-06 2.66544e-07 Force max component initial, final = 2.57592e-06 5.93468e-08 Final line search alpha, max atom move = 1 5.93468e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.234 | 39.234 | 39.234 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87065 | 0.87065 | 0.87065 | 0.0 | 1.98 Output | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.05 Modify | 0.07215 | 0.07215 | 0.07215 | 0.0 | 0.16 Other | | 3.771 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772895 -0.0065689004 -0.0065689004 -0.00034550077 0.0004822317 -0.00049801523 -0.0010207188 -0.0065689004 0 772900 -0.0065689004 -0.0065689004 -0.00016775784 0.0004253053 -0.00030184981 -0.00062672901 -0.0065689004 0 773000 -0.0065689005 -0.0065689005 -5.7598951e-08 2.6314222e-07 -3.470877e-07 -8.8851376e-08 -0.0065689005 0 773100 -0.0065689005 -0.0065689005 -5.704611e-08 -8.0835913e-07 5.6437361e-07 7.2847188e-08 -0.0065689005 0 773200 -0.0065689006 -0.0065689006 -5.5547839e-08 -7.9112149e-07 5.5330686e-07 7.1171112e-08 -0.0065689006 0 773300 -0.0065689006 -0.0065689006 -5.4097183e-08 -7.7158455e-07 5.3967366e-07 6.9619339e-08 -0.0065689006 0 773400 -0.0065689007 -0.0065689007 -5.2695519e-08 -7.5261745e-07 5.2643187e-07 6.8099021e-08 -0.0065689007 0 773500 -0.0065689007 -0.0065689007 -5.1340921e-08 -7.3421031e-07 5.1357797e-07 6.6609586e-08 -0.0065689007 0 773600 -0.0065689008 -0.0065689008 -5.0031547e-08 -7.1634549e-07 5.0109991e-07 6.5150938e-08 -0.0065689008 0 773700 -0.0065689008 -0.0065689008 -4.8765614e-08 -6.9900588e-07 4.8898606e-07 6.3722977e-08 -0.0065689008 0 773800 -0.0065689008 -0.0065689008 -4.7541425e-08 -6.8217493e-07 4.7722513e-07 6.2325522e-08 -0.0065689008 0 773900 -0.0065689009 -0.0065689009 -4.6357379e-08 -6.6583665e-07 4.6580617e-07 6.0958333e-08 -0.0065689009 0 774000 -0.0065689009 -0.0065689009 -4.5211927e-08 -6.4997553e-07 4.5471861e-07 5.9621136e-08 -0.0065689009 0 774100 -0.006568901 -0.006568901 -4.4103593e-08 -6.3457662e-07 4.4395219e-07 5.8313658e-08 -0.006568901 0 774200 -0.006568901 -0.006568901 -4.3030971e-08 -6.196254e-07 4.3349696e-07 5.703553e-08 -0.006568901 0 774300 -0.006568901 -0.006568901 -4.1992723e-08 -6.0510787e-07 4.233433e-07 5.5786407e-08 -0.006568901 0 774400 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-2.7365352e-08 -3.9598735e-07 2.7691992e-07 3.6971377e-08 -0.0065689015 0 776300 -0.0065689015 -0.0065689015 -2.6803937e-08 -3.878009e-07 2.711827e-07 3.6206392e-08 -0.0065689015 0 776400 -0.0065689015 -0.0065689015 -2.6258606e-08 -3.7983884e-07 2.6560245e-07 3.5460568e-08 -0.0065689015 0 776500 -0.0065689016 -0.0065689016 -2.5728811e-08 -3.7209432e-07 2.6017443e-07 3.4733457e-08 -0.0065689016 0 776600 -0.0065689016 -0.0065689016 -2.5214044e-08 -3.6456075e-07 2.5489402e-07 3.4024601e-08 -0.0065689016 0 776700 -0.0065689016 -0.0065689016 -2.4713793e-08 -3.5723173e-07 2.497568e-07 3.3333558e-08 -0.0065689016 0 776800 -0.0065689016 -0.0065689016 -2.4227576e-08 -3.5010108e-07 2.4475843e-07 3.2659919e-08 -0.0065689016 0 776900 -0.0065689016 -0.0065689016 -2.3754942e-08 -3.4316278e-07 2.3989475e-07 3.2003202e-08 -0.0065689016 0 777000 -0.0065689016 -0.0065689016 -2.3295428e-08 -3.3641104e-07 2.3516172e-07 3.1363031e-08 -0.0065689016 0 777100 -0.0065689017 -0.0065689017 -2.2848629e-08 -3.2984026e-07 2.3055541e-07 3.073896e-08 -0.0065689017 0 777200 -0.0065689017 -0.0065689017 -2.2414109e-08 -3.2344496e-07 2.2607203e-07 3.013061e-08 -0.0065689017 0 777300 -0.0065689017 -0.0065689017 -2.1991476e-08 -3.1721989e-07 2.217079e-07 2.9537568e-08 -0.0065689017 0 777400 -0.0065689017 -0.0065689017 -2.1580363e-08 -3.1115997e-07 2.1745946e-07 2.8959423e-08 -0.0065689017 0 777500 -0.0065689017 -0.0065689017 -2.1180379e-08 -3.0526025e-07 2.1332328e-07 2.8395829e-08 -0.0065689017 0 777600 -0.0065689017 -0.0065689017 -2.0791169e-08 -2.9951592e-07 2.0929602e-07 2.7846394e-08 -0.0065689017 0 777700 -0.0065689017 -0.0065689017 -2.0412404e-08 -2.9392238e-07 2.0537442e-07 2.7310748e-08 -0.0065689017 0 777800 -0.0065689018 -0.0065689018 -2.0043733e-08 -2.8847511e-07 2.0155536e-07 2.6788547e-08 -0.0065689018 0 777900 -0.0065689018 -0.0065689018 -1.9684857e-08 -2.8316982e-07 1.9783582e-07 2.6279424e-08 -0.0065689018 0 778000 -0.0065689018 -0.0065689018 -1.9335459e-08 -2.7800226e-07 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-0.006568902 -0.006568902 -1.4157356e-08 -2.0125909e-07 1.4041454e-07 1.8372486e-08 -0.006568902 0 780000 -0.006568902 -0.006568902 -1.3946872e-08 -1.9813873e-07 1.382277e-07 1.807042e-08 -0.006568902 0 780100 -0.006568902 -0.006568902 -1.3741356e-08 -1.9509265e-07 1.3609299e-07 1.7775589e-08 -0.006568902 0 780200 -0.0065689021 -0.0065689021 -1.3540673e-08 -1.9211875e-07 1.3400896e-07 1.7487767e-08 -0.0065689021 0 780300 -0.0065689021 -0.0065689021 -1.3344686e-08 -1.8921498e-07 1.3197415e-07 1.7206775e-08 -0.0065689021 0 780400 -0.0065689021 -0.0065689021 -1.3153261e-08 -1.8637941e-07 1.299872e-07 1.6932422e-08 -0.0065689021 0 780500 -0.0065689021 -0.0065689021 -1.2966268e-08 -1.8361008e-07 1.2804675e-07 1.6664529e-08 -0.0065689021 0 780600 -0.0065689021 -0.0065689021 -1.2783575e-08 -1.8090517e-07 1.2615151e-07 1.6402934e-08 -0.0065689021 0 780700 -0.0065689021 -0.0065689021 -1.2605055e-08 -1.7826284e-07 1.2430022e-07 1.6147457e-08 -0.0065689021 0 780800 -0.0065689021 -0.0065689021 -1.2430602e-08 -1.7568139e-07 1.2249165e-07 1.5897933e-08 -0.0065689021 0 780900 -0.0065689021 -0.0065689021 -1.2260098e-08 -1.7315912e-07 1.2072462e-07 1.5654213e-08 -0.0065689021 0 781000 -0.0065689021 -0.0065689021 -1.2093426e-08 -1.7069438e-07 1.1899798e-07 1.5416132e-08 -0.0065689021 0 781100 -0.0065689021 -0.0065689021 -1.1930479e-08 -1.6828559e-07 1.1731061e-07 1.5183539e-08 -0.0065689021 0 781200 -0.0065689021 -0.0065689021 -1.1771166e-08 -1.659312e-07 1.1566142e-07 1.4956285e-08 -0.0065689021 0 781300 -0.0065689022 -0.0065689022 -1.1615358e-08 -1.6362971e-07 1.1404937e-07 1.4734257e-08 -0.0065689022 0 781400 -0.0065689022 -0.0065689022 -1.1462997e-08 -1.6137969e-07 1.1247345e-07 1.451725e-08 -0.0065689022 0 781500 -0.0065689022 -0.0065689022 -1.1313952e-08 -1.5917971e-07 1.1093267e-07 1.4305191e-08 -0.0065689022 0 781600 -0.0065689022 -0.0065689022 -1.1168156e-08 -1.5702843e-07 1.0942605e-07 1.4097914e-08 -0.0065689022 0 781700 -0.0065689022 -0.0065689022 -1.1025506e-08 -1.5492452e-07 1.0795269e-07 1.3895313e-08 -0.0065689022 0 781800 -0.0065689022 -0.0065689022 -1.0885913e-08 -1.5286669e-07 1.0651169e-07 1.3697265e-08 -0.0065689022 0 781900 -0.0065689022 -0.0065689022 -1.0749311e-08 -1.508537e-07 1.0510215e-07 1.3503616e-08 -0.0065689022 0 782000 -0.0065689022 -0.0065689022 -1.0615603e-08 -1.4888432e-07 1.0372323e-07 1.3314287e-08 -0.0065689022 0 782100 -0.0065689022 -0.0065689022 -1.0484725e-08 -1.4695742e-07 1.0237411e-07 1.3129131e-08 -0.0065689022 0 782200 -0.0065689022 -0.0065689022 -1.0356579e-08 -1.4507183e-07 1.0105401e-07 1.2948084e-08 -0.0065689022 0 782300 -0.0065689022 -0.0065689022 -1.0231113e-08 -1.4322646e-07 9.9762128e-08 1.277099e-08 -0.0065689022 0 782400 -0.0065689023 -0.0065689023 -1.0108243e-08 -1.4142024e-07 9.849773e-08 1.2597778e-08 -0.0065689023 0 782500 -0.0065689023 -0.0065689023 -9.9879075e-09 -1.3965212e-07 9.7260077e-08 1.2428317e-08 -0.0065689023 0 782600 -0.0065689023 -0.0065689023 -9.8700336e-09 -1.379211e-07 9.6048468e-08 1.226253e-08 -0.0065689023 0 782700 -0.0065689023 -0.0065689023 -9.7545624e-09 -1.3622621e-07 9.48622e-08 1.2100319e-08 -0.0065689023 0 782800 -0.0065689023 -0.0065689023 -9.6414242e-09 -1.3456648e-07 9.3700629e-08 1.1941582e-08 -0.0065689023 0 782895 -0.0065689023 -0.0065689023 -9.5360486e-09 -1.3302148e-07 9.2619409e-08 1.1793924e-08 -0.0065689023 0 Loop time of 42.9348 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656890036372 -0.00656890229719 -0.00656890229728 Force two-norm initial, final = 3.3412e-06 2.84374e-07 Force max component initial, final = 2.69393e-06 6.39881e-08 Final line search alpha, max atom move = 1 6.39881e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89152 | 0.89152 | 0.89152 | 0.0 | 2.08 Output | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.24 Modify | 0.047648 | 0.047648 | 0.047648 | 0.0 | 0.11 Other | | 3.366 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782895 -0.0065691648 -0.0065691648 -0.00035965001 0.00050941494 -0.00052530101 -0.001063064 -0.0065691648 0 782900 -0.0065691648 -0.0065691648 -0.00017462318 0.00044831715 -0.00031938663 -0.00065280005 -0.0065691648 0 783000 -0.0065691649 -0.0065691649 -5.8972665e-08 3.0073032e-07 -3.815845e-07 -9.6063818e-08 -0.0065691649 0 783100 -0.006569165 -0.006569165 -5.8417627e-08 -8.3130829e-07 5.8311285e-07 7.2942559e-08 -0.006569165 0 783200 -0.006569165 -0.006569165 -5.6882649e-08 -8.1373034e-07 5.7179706e-07 7.1285332e-08 -0.006569165 0 783300 -0.0065691651 -0.0065691651 -5.5396773e-08 -7.9370317e-07 5.5775936e-07 6.9753491e-08 -0.0065691651 0 783400 -0.0065691651 -0.0065691651 -5.3961461e-08 -7.7425939e-07 5.4412384e-07 6.825116e-08 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-1.436026e-07 1.0047726e-07 1.2380439e-08 -0.0065691669 0 792700 -0.0065691669 -0.0065691669 -1.013043e-08 -1.4186044e-07 9.9251961e-08 1.2217187e-08 -0.0065691669 0 792800 -0.0065691669 -0.0065691669 -1.0014955e-08 -1.401544e-07 9.8052115e-08 1.2057425e-08 -0.0065691669 0 792895 -0.0065691669 -0.0065691669 -9.9073777e-09 -1.3856621e-07 9.6935231e-08 1.1908847e-08 -0.0065691669 0 Loop time of 42.8463 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065691647927 -0.00656916694819 -0.00656916694829 Force two-norm initial, final = 3.49508e-06 3.03564e-07 Force max component initial, final = 2.80562e-06 6.84957e-08 Final line search alpha, max atom move = 1 6.84957e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.392 | 38.392 | 38.392 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1065 | 1.1065 | 1.1065 | 0.0 | 2.58 Output | 0.036701 | 0.036701 | 0.036701 | 0.0 | 0.09 Modify | 0.092351 | 0.092351 | 0.092351 | 0.0 | 0.22 Other | | 3.219 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792895 -0.0065694395 -0.0065694395 -0.00037291953 0.00053647988 -0.00055239248 -0.001102846 -0.0065694395 0 792900 -0.0065694395 -0.0065694395 -0.00018106069 0.00047108144 -0.00033695924 -0.00067730426 -0.0065694395 0 793000 -0.0065694396 -0.0065694396 -6.0018605e-08 3.4215137e-07 -4.1868736e-07 -1.0351982e-07 -0.0065694396 0 793100 -0.0065694397 -0.0065694397 -5.9466327e-08 -8.5019701e-07 5.9932291e-07 7.2475123e-08 -0.0065694397 0 793200 -0.0065694397 -0.0065694397 -5.7902911e-08 -8.3237674e-07 5.8781881e-07 7.08492e-08 -0.0065694397 0 793300 -0.0065694398 -0.0065694398 -5.6389884e-08 -8.1195506e-07 5.7343641e-07 6.9348998e-08 -0.0065694398 0 793400 -0.0065694398 -0.0065694398 -5.4928709e-08 -7.9212743e-07 5.5946523e-07 6.7876076e-08 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1.0444568e-07 1.2359487e-08 -0.0065694418 0 802700 -0.0065694418 -0.0065694418 -1.0458127e-08 -1.4675731e-07 1.0318659e-07 1.2196343e-08 -0.0065694418 0 802800 -0.0065694418 -0.0065694418 -1.0340958e-08 -1.4501321e-07 1.0195363e-07 1.2036709e-08 -0.0065694418 0 802895 -0.0065694418 -0.0065694418 -1.0231814e-08 -1.4338956e-07 1.0080588e-07 1.1888233e-08 -0.0065694418 0 Loop time of 42.8077 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656943945331 -0.00656944184426 -0.00656944184437 Force two-norm initial, final = 3.6431e-06 3.23718e-07 Force max component initial, final = 2.91055e-06 7.28554e-08 Final line search alpha, max atom move = 1 7.28554e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.181 | 38.181 | 38.181 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80085 | 0.80085 | 0.80085 | 0.0 | 1.87 Output | 0.0033486 | 0.0033486 | 0.0033486 | 0.0 | 0.01 Modify | 0.051724 | 0.051724 | 0.051724 | 0.0 | 0.12 Other | | 3.771 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802895 -0.0065697237 -0.0065697237 -0.00038524638 0.00056340749 -0.00057926619 -0.0011398804 -0.0065697237 0 802900 -0.0065697238 -0.0065697238 -0.00018703983 0.0004935718 -0.00035456286 -0.00070012843 -0.0065697238 0 803000 -0.0065697239 -0.0065697239 -6.0727062e-08 3.8750597e-07 -4.5850487e-07 -1.1118229e-07 -0.0065697239 0 803100 -0.0065697239 -0.0065697239 -6.0182622e-08 -8.6486937e-07 6.1286834e-07 7.1453165e-08 -0.0065697239 0 803200 -0.006569724 -0.006569724 -5.8599349e-08 -8.4690798e-07 6.0123942e-07 6.9870513e-08 -0.006569724 0 803300 -0.0065697241 -0.0065697241 -5.706749e-08 -8.261907e-07 5.86575e-07 6.841323e-08 -0.0065697241 0 803400 -0.0065697241 -0.0065697241 -5.5588512e-08 -8.0607523e-07 5.7232898e-07 6.6980713e-08 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1.0792421e-07 1.2200524e-08 -0.0065697263 0 812700 -0.0065697263 -0.0065697263 -1.0735015e-08 -1.5088056e-07 1.0663688e-07 1.203863e-08 -0.0065697263 0 812800 -0.0065697263 -0.0065697263 -1.0616855e-08 -1.4910701e-07 1.0537622e-07 1.1880221e-08 -0.0065697263 0 812895 -0.0065697264 -0.0065697264 -1.0506783e-08 -1.4745591e-07 1.0420266e-07 1.1732901e-08 -0.0065697264 0 Loop time of 43.0087 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065697237143 -0.00656972635178 -0.0065697263519 Force two-norm initial, final = 3.78483e-06 3.44498e-07 Force max component initial, final = 3.00821e-06 7.70522e-08 Final line search alpha, max atom move = 1 7.70522e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.816 | 38.816 | 38.816 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1328 | 1.1328 | 1.1328 | 0.0 | 2.63 Output | 0.0033863 | 0.0033863 | 0.0033863 | 0.0 | 0.01 Modify | 0.052041 | 0.052041 | 0.052041 | 0.0 | 0.12 Other | | 3.004 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812895 -0.0065700169 -0.0065700169 -0.00039656519 0.00059017587 -0.00060589591 -0.0011739755 -0.0065700169 0 812900 -0.0065700169 -0.0065700169 -0.00019252889 0.00051575914 -0.00037219109 -0.00072115472 -0.0065700169 0 813000 -0.0065700171 -0.0065700171 -6.1090701e-08 4.3686982e-07 -5.0113443e-07 -1.1900749e-07 -0.0065700171 0 813100 -0.0065700171 -0.0065700171 -6.055925e-08 -8.7518546e-07 6.2361795e-07 6.9889764e-08 -0.0065700171 0 813200 -0.0065700172 -0.0065700172 -5.8964934e-08 -8.5718694e-07 6.1193035e-07 6.8361783e-08 -0.0065700172 0 813300 -0.0065700173 -0.0065700173 -5.7422771e-08 -8.3627578e-07 5.9704932e-07 6.6958147e-08 -0.0065700173 0 813400 -0.0065700173 -0.0065700173 -5.5934269e-08 -8.1597128e-07 5.82592e-07 6.5576472e-08 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1.1088391e-07 1.1905593e-08 -0.0065700197 0 822700 -0.0065700198 -0.0065700198 -1.0958818e-08 -1.5419669e-07 1.0957417e-07 1.1746063e-08 -0.0065700198 0 822800 -0.0065700198 -0.0065700198 -1.0840367e-08 -1.5240263e-07 1.0829154e-07 1.1589994e-08 -0.0065700198 0 822895 -0.0065700198 -0.0065700198 -1.0730002e-08 -1.5073237e-07 1.070975e-07 1.1444865e-08 -0.0065700198 0 Loop time of 42.9801 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065700168925 -0.006570019785 -0.00657001978513 Force two-norm initial, final = 3.91982e-06 3.6561e-07 Force max component initial, final = 3.09812e-06 8.10703e-08 Final line search alpha, max atom move = 1 8.10703e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.791 | 38.791 | 38.791 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93216 | 0.93216 | 0.93216 | 0.0 | 2.17 Output | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.06 Modify | 0.068085 | 0.068085 | 0.068085 | 0.0 | 0.16 Other | | 3.165 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822895 -0.0065703183 -0.0065703183 -0.00040680813 0.00061675997 -0.00063225241 -0.0012049319 -0.0065703183 0 822900 -0.0065703183 -0.0065703183 -0.00019749498 0.00053761146 -0.00038983578 -0.00074026064 -0.0065703183 0 823000 -0.0065703184 -0.0065703184 -6.1104835e-08 4.9028999e-07 -5.4665984e-07 -1.2694465e-07 -0.0065703184 0 823100 -0.0065703185 -0.0065703185 -6.0591554e-08 -8.810243e-07 6.3144659e-07 6.7803048e-08 -0.0065703185 0 823200 -0.0065703186 -0.0065703186 -5.8995152e-08 -8.6309488e-07 6.1976893e-07 6.6340497e-08 -0.0065703186 0 823300 -0.0065703187 -0.0065703187 -5.7451391e-08 -8.4209404e-07 6.0473933e-07 6.5000536e-08 -0.0065703187 0 823400 -0.0065703187 -0.0065703187 -5.596177e-08 -8.2170165e-07 5.901368e-07 6.3679546e-08 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1.1478069e-08 -0.0065703214 0 832700 -0.0065703214 -0.0065703214 -1.1127581e-08 -1.5667554e-07 1.1197079e-07 1.1322015e-08 -0.0065703214 0 832800 -0.0065703214 -0.0065703214 -1.1009527e-08 -1.548701e-07 1.1067215e-07 1.1169371e-08 -0.0065703214 0 832895 -0.0065703214 -0.0065703214 -1.0899554e-08 -1.5318924e-07 1.0946317e-07 1.102741e-08 -0.0065703214 0 Loop time of 42.8544 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657031825013 -0.00657032140327 -0.00657032140342 Force two-norm initial, final = 4.0476e-06 3.86802e-07 Force max component initial, final = 3.17973e-06 8.48932e-08 Final line search alpha, max atom move = 1 8.48932e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.509 | 38.509 | 38.509 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1458 | 1.1458 | 1.1458 | 0.0 | 2.67 Output | 0.003386 | 0.003386 | 0.003386 | 0.0 | 0.01 Modify | 0.064023 | 0.064023 | 0.064023 | 0.0 | 0.15 Other | | 3.133 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832895 -0.006570627 -0.006570627 -0.00041590496 0.00064313143 -0.00065830335 -0.001232543 -0.006570627 0 832900 -0.0065706271 -0.0065706271 -0.00020190406 0.00055909367 -0.00040748683 -0.00075731903 -0.0065706271 0 833000 -0.0065706272 -0.0065706272 -6.0767612e-08 5.4778123e-07 -5.9514859e-07 -1.3493548e-07 -0.0065706272 0 833100 -0.0065706273 -0.0065706273 -6.0277649e-08 -8.8228686e-07 6.3623733e-07 6.5216583e-08 -0.0065706273 0 833200 -0.0065706274 -0.0065706274 -5.8688245e-08 -8.6453459e-07 6.2464047e-07 6.3829385e-08 -0.0065706274 0 833300 -0.0065706274 -0.0065706274 -5.715167e-08 -8.4355015e-07 6.0953277e-07 6.256237e-08 -0.0065706274 0 833400 -0.0065706275 -0.0065706275 -5.5669421e-08 -8.231729e-07 5.9485347e-07 6.1311171e-08 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1.0922729e-08 -0.0065706304 0 842700 -0.0065706304 -0.0065706304 -1.1239761e-08 -1.5829084e-07 1.1380035e-07 1.0771212e-08 -0.0065706304 0 842800 -0.0065706304 -0.0065706304 -1.1122831e-08 -1.5648343e-07 1.1249193e-07 1.0623005e-08 -0.0065706304 0 842895 -0.0065706304 -0.0065706304 -1.1013872e-08 -1.5480066e-07 1.1127383e-07 1.0485215e-08 -0.0065706304 0 Loop time of 42.7276 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657062699204 -0.0065706304084 -0.00657063040857 Force two-norm initial, final = 4.16773e-06 4.0785e-07 Force max component initial, final = 3.25251e-06 8.85036e-08 Final line search alpha, max atom move = 1 8.85036e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.402 | 38.402 | 38.402 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0828 | 1.0828 | 1.0828 | 0.0 | 2.53 Output | 0.023793 | 0.023793 | 0.023793 | 0.0 | 0.06 Modify | 0.010924 | 0.010924 | 0.010924 | 0.0 | 0.03 Other | | 3.208 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842895 -0.0065709423 -0.0065709423 -0.00042378311 0.0006692583 -0.00068401302 -0.0012565946 -0.0065709423 0 842900 -0.0065709423 -0.0065709423 -0.00020572097 0.00058016742 -0.00042513212 -0.00077219819 -0.0065709423 0 843000 -0.0065709425 -0.0065709425 -6.0080355e-08 6.0932156e-07 -6.4664876e-07 -1.4291387e-07 -0.0065709425 0 843100 -0.0065709426 -0.0065709426 -5.9618757e-08 -8.7889965e-07 6.3788386e-07 6.2159526e-08 -0.0065709426 0 843200 -0.0065709426 -0.0065709426 -5.8045458e-08 -8.6143371e-07 6.2644063e-07 6.0856704e-08 -0.0065709426 0 843300 -0.0065709427 -0.0065709427 -5.6524868e-08 -8.4057312e-07 6.113275e-07 5.967102e-08 -0.0065709427 0 843400 -0.0065709428 -0.0065709428 -5.5058494e-08 -8.2031535e-07 5.9664201e-07 5.8497854e-08 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1.1637766e-07 1.0245772e-08 -0.0065709459 0 852700 -0.0065709459 -0.0065709459 -1.1294282e-08 -1.5902096e-07 1.150383e-07 1.009981e-08 -0.0065709459 0 852800 -0.0065709459 -0.0065709459 -1.1179149e-08 -1.5722108e-07 1.1372656e-07 9.957069e-09 -0.0065709459 0 852895 -0.0065709459 -0.0065709459 -1.1071865e-08 -1.5554528e-07 1.1250533e-07 9.8243604e-09 -0.0065709459 0 Loop time of 42.7034 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657094226309 -0.00657094594197 -0.00657094594215 Force two-norm initial, final = 4.27973e-06 4.28552e-07 Force max component initial, final = 3.31589e-06 9.18834e-08 Final line search alpha, max atom move = 1 9.18834e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.719 | 38.719 | 38.719 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0626 | 1.0626 | 1.0626 | 0.0 | 2.49 Output | 0.023705 | 0.023705 | 0.023705 | 0.0 | 0.06 Modify | 0.031267 | 0.031267 | 0.031267 | 0.0 | 0.07 Other | | 2.867 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852895 -0.0065712631 -0.0065712631 -0.00043036777 0.00069510481 -0.0007093423 -0.0012768658 -0.0065712631 0 852900 -0.0065712632 -0.0065712632 -0.00020890946 0.00060079094 -0.0004427573 -0.00078476203 -0.0065712632 0 853000 -0.0065712634 -0.0065712634 -5.9047746e-08 6.7484799e-07 -7.0118567e-07 -1.5080555e-07 -0.0065712634 0 853100 -0.0065712635 -0.0065712635 -5.8619384e-08 -8.7081838e-07 6.3629326e-07 5.8666971e-08 -0.0065712635 0 853200 -0.0065712636 -0.0065712636 -5.7071217e-08 -8.5374833e-07 6.2507816e-07 5.7456518e-08 -0.0065712636 0 853300 -0.0065712636 -0.0065712636 -5.5575357e-08 -8.3311973e-07 6.1003413e-07 5.6359528e-08 -0.0065712636 0 853400 -0.0065712637 -0.0065712637 -5.4133307e-08 -8.1308646e-07 5.9541488e-07 5.5271664e-08 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-1.789087e-07 1.3038981e-07 1.0863353e-08 -0.0065712668 0 861800 -0.0065712669 -0.0065712669 -1.2413656e-08 -1.7670314e-07 1.2877007e-07 1.0692099e-08 -0.0065712669 0 861900 -0.0065712669 -0.0065712669 -1.2278337e-08 -1.7454518e-07 1.2718539e-07 1.0524773e-08 -0.0065712669 0 862000 -0.0065712669 -0.0065712669 -1.2145816e-08 -1.7243353e-07 1.2563482e-07 1.0361266e-08 -0.0065712669 0 862100 -0.0065712669 -0.0065712669 -1.2016034e-08 -1.7036699e-07 1.2411742e-07 1.0201466e-08 -0.0065712669 0 862200 -0.0065712669 -0.0065712669 -1.1888897e-08 -1.6834433e-07 1.2263235e-07 1.0045288e-08 -0.0065712669 0 862300 -0.006571267 -0.006571267 -1.1764338e-08 -1.6636438e-07 1.2117872e-07 9.892641e-09 -0.006571267 0 862400 -0.006571267 -0.006571267 -1.1642293e-08 -1.6442601e-07 1.1975571e-07 9.7434273e-09 -0.006571267 0 862500 -0.006571267 -0.006571267 -1.1522688e-08 -1.6252812e-07 1.183625e-07 9.5975568e-09 -0.006571267 0 862600 -0.006571267 -0.006571267 -1.1405467e-08 -1.6066965e-07 1.1699831e-07 9.4549414e-09 -0.006571267 0 862700 -0.006571267 -0.006571267 -1.1290554e-08 -1.5884954e-07 1.1566237e-07 9.3155075e-09 -0.006571267 0 862800 -0.0065712671 -0.0065712671 -1.1177902e-08 -1.5706682e-07 1.1435395e-07 9.1791645e-09 -0.0065712671 0 862895 -0.0065712671 -0.0065712671 -1.1072922e-08 -1.5540696e-07 1.1313578e-07 9.0524196e-09 -0.0065712671 0 Loop time of 42.7061 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657126314546 -0.0065712670827 -0.0065712670829 Force two-norm initial, final = 4.38312e-06 4.48726e-07 Force max component initial, final = 3.36929e-06 9.50138e-08 Final line search alpha, max atom move = 1 9.50138e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.088 | 38.088 | 38.088 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2756 | 1.2756 | 1.2756 | 0.0 | 2.99 Output | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.06 Modify | 0.051726 | 0.051726 | 0.051726 | 0.0 | 0.12 Other | | 3.267 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862895 -0.0065715887 -0.0065715887 -0.00043558211 0.00072063116 -0.00073424841 -0.0012931291 -0.0065715887 0 862900 -0.0065715887 -0.0065715887 -0.00021143235 0.00062091891 -0.00046034569 -0.00079487028 -0.0065715887 0 863000 -0.0065715889 -0.0065715889 -5.7678054e-08 7.4425184e-07 -7.5875813e-07 -1.5852787e-07 -0.0065715889 0 863100 -0.006571589 -0.006571589 -5.7287554e-08 -8.5803184e-07 6.3138915e-07 5.4780025e-08 -0.006571589 0 863200 -0.0065715891 -0.0065715891 -5.5773436e-08 -8.4146692e-07 6.2047785e-07 5.3668764e-08 -0.0065715891 0 863300 -0.0065715892 -0.0065715892 -5.4310906e-08 -8.2117839e-07 6.0557897e-07 5.2666695e-08 -0.0065715892 0 863400 -0.0065715893 -0.0065715893 -5.2901469e-08 -8.0147458e-07 5.9109985e-07 5.1670324e-08 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-0.0065715924 -1.3801425e-08 -1.9940391e-07 1.464582e-07 1.1541439e-08 -0.0065715924 0 870900 -0.0065715924 -0.0065715924 -1.363826e-08 -1.9674713e-07 1.4449177e-07 1.1340581e-08 -0.0065715924 0 871000 -0.0065715924 -0.0065715924 -1.3478682e-08 -1.9415039e-07 1.4256988e-07 1.1144464e-08 -0.0065715924 0 871100 -0.0065715924 -0.0065715924 -1.3322598e-08 -1.9161204e-07 1.4069129e-07 1.0952961e-08 -0.0065715924 0 871200 -0.0065715925 -0.0065715925 -1.3169902e-08 -1.8913047e-07 1.388548e-07 1.0765959e-08 -0.0065715925 0 871300 -0.0065715925 -0.0065715925 -1.3020512e-08 -1.8670413e-07 1.3705927e-07 1.0583326e-08 -0.0065715925 0 871400 -0.0065715925 -0.0065715925 -1.2874324e-08 -1.843315e-07 1.3530357e-07 1.0404959e-08 -0.0065715925 0 871500 -0.0065715925 -0.0065715925 -1.2731257e-08 -1.8201114e-07 1.3358663e-07 1.0230743e-08 -0.0065715925 0 871600 -0.0065715925 -0.0065715925 -1.2591214e-08 -1.7974162e-07 1.319074e-07 1.0060576e-08 -0.0065715925 0 871700 -0.0065715926 -0.0065715926 -1.2454116e-08 -1.7752156e-07 1.3026486e-07 9.8943476e-09 -0.0065715926 0 871800 -0.0065715926 -0.0065715926 -1.231988e-08 -1.7534961e-07 1.2865801e-07 9.7319655e-09 -0.0065715926 0 871900 -0.0065715926 -0.0065715926 -1.2188437e-08 -1.7322452e-07 1.270859e-07 9.5733103e-09 -0.0065715926 0 872000 -0.0065715926 -0.0065715926 -1.2059698e-08 -1.7114499e-07 1.2554759e-07 9.4183077e-09 -0.0065715926 0 872100 -0.0065715927 -0.0065715927 -1.1933595e-08 -1.6910981e-07 1.2404218e-07 9.2668447e-09 -0.0065715927 0 872200 -0.0065715927 -0.0065715927 -1.1810057e-08 -1.6711781e-07 1.2256878e-07 9.1188569e-09 -0.0065715927 0 872300 -0.0065715927 -0.0065715927 -1.1689032e-08 -1.6516784e-07 1.2112656e-07 8.9741887e-09 -0.0065715927 0 872400 -0.0065715927 -0.0065715927 -1.1570425e-08 -1.6325878e-07 1.1971468e-07 8.8328249e-09 -0.0065715927 0 872500 -0.0065715928 -0.0065715928 -1.1454174e-08 -1.6138953e-07 1.1833235e-07 8.6946526e-09 -0.0065715928 0 872600 -0.0065715928 -0.0065715928 -1.1340242e-08 -1.5955908e-07 1.1697877e-07 8.5595833e-09 -0.0065715928 0 872700 -0.0065715928 -0.0065715928 -1.1228536e-08 -1.5776637e-07 1.156532e-07 8.42756e-09 -0.0065715928 0 872800 -0.0065715928 -0.0065715928 -1.1119021e-08 -1.5601044e-07 1.143549e-07 8.2984716e-09 -0.0065715928 0 872895 -0.0065715928 -0.0065715928 -1.1016951e-08 -1.543755e-07 1.1314614e-07 8.1785107e-09 -0.0065715928 0 Loop time of 42.923 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657158865624 -0.00657159284405 -0.00657159284426 Force two-norm initial, final = 4.47742e-06 4.682e-07 Force max component initial, final = 3.41211e-06 9.78753e-08 Final line search alpha, max atom move = 1 9.78753e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.436 | 38.436 | 38.436 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2415 | 1.2415 | 1.2415 | 0.0 | 2.89 Output | 0.084886 | 0.084886 | 0.084886 | 0.0 | 0.20 Modify | 0.051577 | 0.051577 | 0.051577 | 0.0 | 0.12 Other | | 3.109 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872895 -0.0065719177 -0.0065719177 -0.00043934746 0.00074579333 -0.00075868491 -0.0013051508 -0.0065719177 0 872900 -0.0065719178 -0.0065719178 -0.00021325156 0.00064050234 -0.0004778781 -0.00080237893 -0.0065719178 0 873000 -0.006571918 -0.006571918 -5.5983376e-08 8.1737385e-07 -8.1933444e-07 -1.6598954e-07 -0.006571918 0 873100 -0.0065719181 -0.0065719181 -5.5635056e-08 -8.4056616e-07 6.2311506e-07 5.0545929e-08 -0.0065719181 0 873200 -0.0065719182 -0.0065719182 -5.4163649e-08 -8.2461432e-07 6.1258398e-07 4.9539394e-08 -0.0065719182 0 873300 -0.0065719183 -0.0065719183 -5.2742804e-08 -8.0477303e-07 5.9790738e-07 4.8637241e-08 -0.0065719183 0 873400 -0.0065719184 -0.0065719184 -5.1374035e-08 -7.8550278e-07 5.8364331e-07 4.7737357e-08 -0.0065719184 0 873500 -0.0065719185 -0.0065719185 -5.0055049e-08 -7.6679807e-07 5.697923e-07 4.6840614e-08 -0.0065719185 0 873600 -0.0065719185 -0.0065719185 -4.878366e-08 -7.4864118e-07 5.5634178e-07 4.5948423e-08 -0.0065719185 0 873700 -0.0065719186 -0.0065719186 -4.7557807e-08 -7.3101495e-07 5.4327951e-07 4.5062022e-08 -0.0065719186 0 873800 -0.0065719187 -0.0065719187 -4.6375505e-08 -7.1390271e-07 5.3059364e-07 4.4182555e-08 -0.0065719187 0 873900 -0.0065719188 -0.0065719188 -4.5234898e-08 -6.9728839e-07 5.1827268e-07 4.3311013e-08 -0.0065719188 0 874000 -0.0065719189 -0.0065719189 -4.4134209e-08 -6.811564e-07 5.0630551e-07 4.2448266e-08 -0.0065719189 0 874100 -0.0065719189 -0.0065719189 -4.3071751e-08 -6.6549169e-07 4.9468131e-07 4.1595132e-08 -0.0065719189 0 874200 -0.006571919 -0.006571919 -4.2045917e-08 -6.5027968e-07 4.8338963e-07 4.0752293e-08 -0.006571919 0 874300 -0.0065719191 -0.0065719191 -4.1055174e-08 -6.3550623e-07 4.7242034e-07 3.9920364e-08 -0.0065719191 0 874400 -0.0065719191 -0.0065719191 -4.0098086e-08 -6.2115771e-07 4.6176359e-07 3.9099861e-08 -0.0065719191 0 874500 -0.0065719192 -0.0065719192 -3.9173258e-08 -6.072209e-07 4.5140987e-07 3.8291257e-08 -0.0065719192 0 874600 -0.0065719193 -0.0065719193 -3.8279373e-08 -5.93683e-07 4.4134995e-07 3.7494924e-08 -0.0065719193 0 874700 -0.0065719193 -0.0065719193 -3.7415188e-08 -5.8053165e-07 4.3157489e-07 3.67112e-08 -0.0065719193 0 874800 -0.0065719194 -0.0065719194 -3.6579503e-08 -5.6775486e-07 4.22076e-07 3.5940349e-08 -0.0065719194 0 874900 -0.0065719194 -0.0065719194 -3.5771169e-08 -5.5534104e-07 4.1284492e-07 3.5182606e-08 -0.0065719194 0 875000 -0.0065719195 -0.0065719195 -3.4989133e-08 -5.4327899e-07 4.0387347e-07 3.4438118e-08 -0.0065719195 0 875100 -0.0065719195 -0.0065719195 -3.423232e-08 -5.315578e-07 3.951538e-07 3.3707047e-08 -0.0065719195 0 875200 -0.0065719196 -0.0065719196 -3.3499769e-08 -5.2016701e-07 3.8667825e-07 3.2989456e-08 -0.0065719196 0 875300 -0.0065719197 -0.0065719197 -3.2790528e-08 -5.0909643e-07 3.7843942e-07 3.2285424e-08 -0.0065719197 0 875400 -0.0065719197 -0.0065719197 -3.2103704e-08 -4.983362e-07 3.7043014e-07 3.159495e-08 -0.0065719197 0 875500 -0.0065719198 -0.0065719198 -3.143843e-08 -4.878768e-07 3.6264345e-07 3.0918062e-08 -0.0065719198 0 875600 -0.0065719198 -0.0065719198 -3.0793895e-08 -4.7770902e-07 3.5507263e-07 3.0254706e-08 -0.0065719198 0 875700 -0.0065719199 -0.0065719199 -3.0169302e-08 -4.6782389e-07 3.4771115e-07 2.9604837e-08 -0.0065719199 0 875800 -0.0065719199 -0.0065719199 -2.9563917e-08 -4.5821281e-07 3.4055268e-07 2.8968379e-08 -0.0065719199 0 875900 -0.00657192 -0.00657192 -2.897701e-08 -4.4886737e-07 3.3359111e-07 2.834523e-08 -0.00657192 0 876000 -0.00657192 -0.00657192 -2.8407899e-08 -4.3977949e-07 3.268205e-07 2.773529e-08 -0.00657192 0 876100 -0.00657192 -0.00657192 -2.785594e-08 -4.3094133e-07 3.2023509e-07 2.7138416e-08 -0.00657192 0 876200 -0.0065719201 -0.0065719201 -2.7320484e-08 -4.2234528e-07 3.1382933e-07 2.6554488e-08 -0.0065719201 0 876300 -0.0065719201 -0.0065719201 -2.6800944e-08 -4.1398399e-07 3.0759782e-07 2.5983343e-08 -0.0065719201 0 876400 -0.0065719202 -0.0065719202 -2.6296751e-08 -4.0585037e-07 3.0153531e-07 2.5424812e-08 -0.0065719202 0 876500 -0.0065719202 -0.0065719202 -2.5807336e-08 -3.9793749e-07 2.9563676e-07 2.487873e-08 -0.0065719202 0 876600 -0.0065719203 -0.0065719203 -2.5332183e-08 -3.9023871e-07 2.8989725e-07 2.4344917e-08 -0.0065719203 0 876700 -0.0065719203 -0.0065719203 -2.4870783e-08 -3.8274756e-07 2.8431201e-07 2.3823195e-08 -0.0065719203 0 876800 -0.0065719203 -0.0065719203 -2.4422649e-08 -3.7545777e-07 2.7887646e-07 2.3313357e-08 -0.0065719203 0 876900 -0.0065719204 -0.0065719204 -2.3987318e-08 -3.6836329e-07 2.7358612e-07 2.2815215e-08 -0.0065719204 0 877000 -0.0065719204 -0.0065719204 -2.3564344e-08 -3.6145827e-07 2.6843668e-07 2.2328562e-08 -0.0065719204 0 877100 -0.0065719205 -0.0065719205 -2.3153304e-08 -3.5473702e-07 2.6342392e-07 2.1853193e-08 -0.0065719205 0 877200 -0.0065719205 -0.0065719205 -2.2753771e-08 -3.4819403e-07 2.5854381e-07 2.1388905e-08 -0.0065719205 0 877300 -0.0065719205 -0.0065719205 -2.2365362e-08 -3.4182398e-07 2.537924e-07 2.0935488e-08 -0.0065719205 0 877400 -0.0065719206 -0.0065719206 -2.1987703e-08 -3.3562172e-07 2.4916588e-07 2.0492734e-08 -0.0065719206 0 877500 -0.0065719206 -0.0065719206 -2.1620413e-08 -3.2958225e-07 2.4466056e-07 2.0060445e-08 -0.0065719206 0 877600 -0.0065719206 -0.0065719206 -2.1263161e-08 -3.2370072e-07 2.4027287e-07 1.9638371e-08 -0.0065719206 0 877700 -0.0065719207 -0.0065719207 -2.0915598e-08 -3.1797245e-07 2.3599931e-07 1.9226337e-08 -0.0065719207 0 877800 -0.0065719207 -0.0065719207 -2.0577408e-08 -3.1239291e-07 2.3183656e-07 1.8824124e-08 -0.0065719207 0 877900 -0.0065719208 -0.0065719208 -2.0248286e-08 -3.069577e-07 2.2778133e-07 1.8431514e-08 -0.0065719208 0 878000 -0.0065719208 -0.0065719208 -1.9927905e-08 -3.0166254e-07 2.238305e-07 1.8048331e-08 -0.0065719208 0 878100 -0.0065719208 -0.0065719208 -1.9616016e-08 -2.9650335e-07 2.1998098e-07 1.7674322e-08 -0.0065719208 0 878200 -0.0065719209 -0.0065719209 -1.9312313e-08 -2.9147609e-07 2.1622983e-07 1.7309316e-08 -0.0065719209 0 878300 -0.0065719209 -0.0065719209 -1.9016552e-08 -2.865769e-07 2.1257416e-07 1.6953089e-08 -0.0065719209 0 878400 -0.0065719209 -0.0065719209 -1.8728463e-08 -2.8180205e-07 2.090112e-07 1.6605467e-08 -0.0065719209 0 878500 -0.006571921 -0.006571921 -1.8447803e-08 -2.7714789e-07 2.0553824e-07 1.6266234e-08 -0.006571921 0 878600 -0.006571921 -0.006571921 -1.8174334e-08 -2.7261089e-07 2.0215268e-07 1.5935206e-08 -0.006571921 0 878700 -0.006571921 -0.006571921 -1.7907828e-08 -2.6818765e-07 1.9885199e-07 1.5612183e-08 -0.006571921 0 878800 -0.0065719211 -0.0065719211 -1.7648068e-08 -2.6387488e-07 1.956337e-07 1.5296974e-08 -0.0065719211 0 878900 -0.0065719211 -0.0065719211 -1.7394837e-08 -2.5966935e-07 1.9249544e-07 1.4989406e-08 -0.0065719211 0 879000 -0.0065719211 -0.0065719211 -1.7147931e-08 -2.5556798e-07 1.894349e-07 1.4689283e-08 -0.0065719211 0 879100 -0.0065719212 -0.0065719212 -1.6907154e-08 -2.5156776e-07 1.8644985e-07 1.4396439e-08 -0.0065719212 0 879200 -0.0065719212 -0.0065719212 -1.6672315e-08 -2.4766575e-07 1.8353812e-07 1.4110687e-08 -0.0065719212 0 879300 -0.0065719212 -0.0065719212 -1.6443235e-08 -2.4385917e-07 1.8069761e-07 1.3831854e-08 -0.0065719212 0 879400 -0.0065719212 -0.0065719212 -1.6219736e-08 -2.4014526e-07 1.7792628e-07 1.3559769e-08 -0.0065719212 0 879500 -0.0065719213 -0.0065719213 -1.6001643e-08 -2.3652136e-07 1.7522216e-07 1.3294272e-08 -0.0065719213 0 879600 -0.0065719213 -0.0065719213 -1.5788794e-08 -2.3298492e-07 1.7258334e-07 1.3035198e-08 -0.0065719213 0 879700 -0.0065719213 -0.0065719213 -1.5581033e-08 -2.2953343e-07 1.7000795e-07 1.2782381e-08 -0.0065719213 0 879800 -0.0065719214 -0.0065719214 -1.5378195e-08 -2.2616449e-07 1.6749422e-07 1.2535688e-08 -0.0065719214 0 879900 -0.0065719214 -0.0065719214 -1.5180154e-08 -2.2287577e-07 1.6504038e-07 1.2294924e-08 -0.0065719214 0 880000 -0.0065719214 -0.0065719214 -1.4986747e-08 -2.1966496e-07 1.6264475e-07 1.2059967e-08 -0.0065719214 0 880100 -0.0065719214 -0.0065719214 -1.4797841e-08 -2.1652989e-07 1.6030569e-07 1.1830673e-08 -0.0065719214 0 880200 -0.0065719215 -0.0065719215 -1.461331e-08 -2.1346844e-07 1.5802162e-07 1.1606889e-08 -0.0065719215 0 880300 -0.0065719215 -0.0065719215 -1.4433022e-08 -2.1047852e-07 1.5579098e-07 1.1388476e-08 -0.0065719215 0 880400 -0.0065719215 -0.0065719215 -1.4256847e-08 -2.0755813e-07 1.5361229e-07 1.1175297e-08 -0.0065719215 0 880500 -0.0065719216 -0.0065719216 -1.4084672e-08 -2.0470533e-07 1.514841e-07 1.0967217e-08 -0.0065719216 0 880600 -0.0065719216 -0.0065719216 -1.3916373e-08 -2.0191823e-07 1.49405e-07 1.0764116e-08 -0.0065719216 0 880700 -0.0065719216 -0.0065719216 -1.3751843e-08 -1.9919501e-07 1.4737363e-07 1.0565857e-08 -0.0065719216 0 880800 -0.0065719216 -0.0065719216 -1.359098e-08 -1.9653391e-07 1.4538866e-07 1.0372313e-08 -0.0065719216 0 880900 -0.0065719217 -0.0065719217 -1.3433669e-08 -1.9393319e-07 1.4344882e-07 1.0183368e-08 -0.0065719217 0 881000 -0.0065719217 -0.0065719217 -1.3279808e-08 -1.9139118e-07 1.4155286e-07 9.9988964e-09 -0.0065719217 0 881100 -0.0065719217 -0.0065719217 -1.3129307e-08 -1.889063e-07 1.3969958e-07 9.8187992e-09 -0.0065719217 0 881200 -0.0065719217 -0.0065719217 -1.2982061e-08 -1.8647695e-07 1.3788782e-07 9.6429536e-09 -0.0065719217 0 881300 -0.0065719218 -0.0065719218 -1.2837989e-08 -1.8410162e-07 1.3611641e-07 9.4712417e-09 -0.0065719218 0 881400 -0.0065719218 -0.0065719218 -1.2696996e-08 -1.8177883e-07 1.3438427e-07 9.3035668e-09 -0.0065719218 0 881500 -0.0065719218 -0.0065719218 -1.2558999e-08 -1.7950716e-07 1.3269035e-07 9.1398212e-09 -0.0065719218 0 881600 -0.0065719219 -0.0065719219 -1.2423912e-08 -1.7728522e-07 1.3103359e-07 8.9798923e-09 -0.0065719219 0 881700 -0.0065719219 -0.0065719219 -1.2291652e-08 -1.7511166e-07 1.2941299e-07 8.8237155e-09 -0.0065719219 0 881800 -0.0065719219 -0.0065719219 -1.2162144e-08 -1.7298517e-07 1.2782758e-07 8.6711595e-09 -0.0065719219 0 881900 -0.0065719219 -0.0065719219 -1.2035319e-08 -1.709045e-07 1.262764e-07 8.5221413e-09 -0.0065719219 0 882000 -0.006571922 -0.006571922 -1.1911098e-08 -1.688684e-07 1.2475855e-07 8.3765575e-09 -0.006571922 0 882100 -0.006571922 -0.006571922 -1.1789404e-08 -1.6687569e-07 1.2327313e-07 8.234349e-09 -0.006571922 0 882200 -0.006571922 -0.006571922 -1.167018e-08 -1.6492521e-07 1.2181927e-07 8.0953994e-09 -0.006571922 0 882300 -0.006571922 -0.006571922 -1.1553344e-08 -1.6301583e-07 1.2039615e-07 7.959648e-09 -0.006571922 0 882400 -0.0065719221 -0.0065719221 -1.1438855e-08 -1.6114647e-07 1.1900293e-07 7.8269806e-09 -0.0065719221 0 882500 -0.0065719221 -0.0065719221 -1.1326631e-08 -1.5931607e-07 1.1763883e-07 7.6973489e-09 -0.0065719221 0 882600 -0.0065719221 -0.0065719221 -1.1216621e-08 -1.5752361e-07 1.1630309e-07 7.5706552e-09 -0.0065719221 0 882700 -0.0065719221 -0.0065719221 -1.1108758e-08 -1.5576807e-07 1.1499496e-07 7.44684e-09 -0.0065719221 0 882800 -0.0065719221 -0.0065719221 -1.1003001e-08 -1.5404851e-07 1.1371371e-07 7.3258023e-09 -0.0065719221 0 882895 -0.0065719222 -0.0065719222 -1.090442e-08 -1.5244738e-07 1.1252078e-07 7.2133404e-09 -0.0065719222 0 Loop time of 42.8842 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657191774508 -0.00657192217192 -0.00657192217215 Force two-norm initial, final = 4.56216e-06 4.86814e-07 Force max component initial, final = 3.44374e-06 1.00447e-07 Final line search alpha, max atom move = 1 1.00447e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.955 | 37.955 | 37.955 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1937 | 1.1937 | 1.1937 | 0.0 | 2.78 Output | 0.019722 | 0.019722 | 0.019722 | 0.0 | 0.05 Modify | 0.088293 | 0.088293 | 0.088293 | 0.0 | 0.21 Other | | 3.627 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882895 -0.0065722493 -0.0065722493 -0.00044158364 0.00077054283 -0.0007826015 -0.0013126922 -0.0065722493 0 882900 -0.0065722494 -0.0065722494 -0.00021432831 0.00065948842 -0.00049533272 -0.00080714062 -0.0065722494 0 883000 -0.0065722495 -0.0065722495 -5.3979779e-08 8.9399932e-07 -8.8284794e-07 -1.7309072e-07 -0.0065722495 0 883100 -0.0065722496 -0.0065722496 -5.3677548e-08 -8.1848902e-07 6.1143833e-07 4.6018045e-08 -0.0065722496 0 883200 -0.0065722497 -0.0065722497 -5.2257173e-08 -8.0325595e-07 6.0136404e-07 4.5120389e-08 -0.0065722497 0 883300 -0.0065722498 -0.0065722498 -5.0886047e-08 -7.8396725e-07 5.8698734e-07 4.4321774e-08 -0.0065722498 0 883400 -0.0065722499 -0.0065722499 -4.9565681e-08 -7.6523286e-07 5.7301377e-07 4.3522052e-08 -0.0065722499 0 883500 -0.00657225 -0.00657225 -4.82938e-08 -7.4704823e-07 5.5944456e-07 4.2722261e-08 -0.00657225 0 883600 -0.0065722501 -0.0065722501 -4.7068254e-08 -7.2939611e-07 5.4626743e-07 4.1923915e-08 -0.0065722501 0 883700 -0.0065722502 -0.0065722502 -4.5887027e-08 -7.1225984e-07 5.334704e-07 4.1128359e-08 -0.0065722502 0 883800 -0.0065722503 -0.0065722503 -4.4748155e-08 -6.9562319e-07 5.2104189e-07 4.0336841e-08 -0.0065722503 0 883900 -0.0065722504 -0.0065722504 -4.3649817e-08 -6.7947056e-07 5.0897065e-07 3.9550463e-08 -0.0065722504 0 884000 -0.0065722504 -0.0065722504 -4.259025e-08 -6.6378678e-07 4.972458e-07 3.877023e-08 -0.0065722504 0 884100 -0.0065722505 -0.0065722505 -4.156782e-08 -6.4855721e-07 4.8585675e-07 3.7997007e-08 -0.0065722505 0 884200 -0.0065722506 -0.0065722506 -4.0580919e-08 -6.337677e-07 4.7479331e-07 3.7231628e-08 -0.0065722506 0 884300 -0.0065722507 -0.0065722507 -3.9628072e-08 -6.1940449e-07 4.6404554e-07 3.6474741e-08 -0.0065722507 0 884400 -0.0065722507 -0.0065722507 -3.8707851e-08 -6.0545433e-07 4.536038e-07 3.5726976e-08 -0.0065722507 0 884500 -0.0065722508 -0.0065722508 -3.7818893e-08 -5.9190438e-07 4.4345881e-07 3.4988887e-08 -0.0065722508 0 884600 -0.0065722509 -0.0065722509 -3.6959919e-08 -5.7874217e-07 4.3360151e-07 3.42609e-08 -0.0065722509 0 884700 -0.0065722509 -0.0065722509 -3.6129695e-08 -5.6595572e-07 4.2402317e-07 3.3543463e-08 -0.0065722509 0 884800 -0.006572251 -0.006572251 -3.5327054e-08 -5.5353335e-07 4.147153e-07 3.2836894e-08 -0.006572251 0 884900 -0.006572251 -0.006572251 -3.4550883e-08 -5.4146382e-07 4.0566967e-07 3.21415e-08 -0.006572251 0 885000 -0.0065722511 -0.0065722511 -3.3800118e-08 -5.2973619e-07 3.9687833e-07 3.1457507e-08 -0.0065722511 0 885100 -0.0065722512 -0.0065722512 -3.3073751e-08 -5.1833992e-07 3.8833356e-07 3.0785114e-08 -0.0065722512 0 885200 -0.0065722512 -0.0065722512 -3.2370819e-08 -5.0726481e-07 3.8002787e-07 3.0124476e-08 -0.0065722512 0 885300 -0.0065722513 -0.0065722513 -3.1690395e-08 -4.9650094e-07 3.7195403e-07 2.9475719e-08 -0.0065722513 0 885400 -0.0065722513 -0.0065722513 -3.1031604e-08 -4.8603876e-07 3.6410503e-07 2.8838916e-08 -0.0065722513 0 885500 -0.0065722514 -0.0065722514 -3.0393617e-08 -4.7586899e-07 3.5647403e-07 2.8214106e-08 -0.0065722514 0 885600 -0.0065722514 -0.0065722514 -2.9775633e-08 -4.6598269e-07 3.4905446e-07 2.7601333e-08 -0.0065722514 0 885700 -0.0065722515 -0.0065722515 -2.9176877e-08 -4.5637114e-07 3.4183994e-07 2.7000574e-08 -0.0065722515 0 885800 -0.0065722515 -0.0065722515 -2.8596619e-08 -4.4702596e-07 3.3482428e-07 2.641183e-08 -0.0065722515 0 885900 -0.0065722516 -0.0065722516 -2.8034182e-08 -4.3793902e-07 3.2800146e-07 2.5835018e-08 -0.0065722516 0 886000 -0.0065722516 -0.0065722516 -2.7488877e-08 -4.2910244e-07 3.213657e-07 2.5270103e-08 -0.0065722516 0 886100 -0.0065722517 -0.0065722517 -2.6960077e-08 -4.2050857e-07 3.1491136e-07 2.471698e-08 -0.0065722517 0 886200 -0.0065722517 -0.0065722517 -2.6447169e-08 -4.1215006e-07 3.0863299e-07 2.4175565e-08 -0.0065722517 0 886300 -0.0065722518 -0.0065722518 -2.5949582e-08 -4.0401978e-07 3.025253e-07 2.364573e-08 -0.0065722518 0 886400 -0.0065722518 -0.0065722518 -2.5466736e-08 -3.9611076e-07 2.9658318e-07 2.3127376e-08 -0.0065722518 0 886500 -0.0065722519 -0.0065722519 -2.4998115e-08 -3.8841634e-07 2.9080165e-07 2.2620346e-08 -0.0065722519 0 886600 -0.0065722519 -0.0065722519 -2.4543188e-08 -3.8093001e-07 2.8517593e-07 2.2124518e-08 -0.0065722519 0 886700 -0.006572252 -0.006572252 -2.4101479e-08 -3.7364551e-07 2.7970136e-07 2.163972e-08 -0.006572252 0 886800 -0.006572252 -0.006572252 -2.3672527e-08 -3.6655678e-07 2.743734e-07 2.1165796e-08 -0.006572252 0 886900 -0.006572252 -0.006572252 -2.3255855e-08 -3.5965788e-07 2.6918772e-07 2.0702587e-08 -0.006572252 0 887000 -0.0065722521 -0.0065722521 -2.2851051e-08 -3.5294314e-07 2.6414006e-07 2.024993e-08 -0.0065722521 0 887100 -0.0065722521 -0.0065722521 -2.2457693e-08 -3.4640704e-07 2.5922632e-07 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-0.0065722525 0 888100 -0.0065722525 -0.0065722525 -1.9073723e-08 -2.8977421e-07 2.16638e-07 1.5915041e-08 -0.0065722525 0 888200 -0.0065722525 -0.0065722525 -1.8783247e-08 -2.8488481e-07 2.1296033e-07 1.5574743e-08 -0.0065722525 0 888300 -0.0065722526 -0.0065722526 -1.8500371e-08 -2.8011992e-07 2.093762e-07 1.52426e-08 -0.0065722526 0 888400 -0.0065722526 -0.0065722526 -1.8224836e-08 -2.7547588e-07 2.0588292e-07 1.4918454e-08 -0.0065722526 0 888500 -0.0065722526 -0.0065722526 -1.7956413e-08 -2.7094917e-07 2.0247782e-07 1.4602105e-08 -0.0065722526 0 888600 -0.0065722527 -0.0065722527 -1.7694866e-08 -2.6653636e-07 1.9915836e-07 1.4293395e-08 -0.0065722527 0 888700 -0.0065722527 -0.0065722527 -1.7439977e-08 -2.6223413e-07 1.9592207e-07 1.3992131e-08 -0.0065722527 0 888800 -0.0065722528 -0.0065722528 -1.7191542e-08 -2.5803929e-07 1.9276652e-07 1.3698143e-08 -0.0065722528 0 888900 -0.0065722528 -0.0065722528 -1.6949353e-08 -2.5394871e-07 1.8968938e-07 1.3411271e-08 -0.0065722528 0 889000 -0.0065722528 -0.0065722528 -1.6713206e-08 -2.4995938e-07 1.866884e-07 1.3131355e-08 -0.0065722528 0 889100 -0.0065722529 -0.0065722529 -1.6482916e-08 -2.4606837e-07 1.837614e-07 1.2858215e-08 -0.0065722529 0 889200 -0.0065722529 -0.0065722529 -1.6258312e-08 -2.4227287e-07 1.8090624e-07 1.2591683e-08 -0.0065722529 0 889300 -0.0065722529 -0.0065722529 -1.603921e-08 -2.3857011e-07 1.7812087e-07 1.2331608e-08 -0.0065722529 0 889400 -0.0065722529 -0.0065722529 -1.5825422e-08 -2.3495744e-07 1.7540331e-07 1.2077862e-08 -0.0065722529 0 889500 -0.006572253 -0.006572253 -1.5616812e-08 -2.3143227e-07 1.7275159e-07 1.183025e-08 -0.006572253 0 889600 -0.006572253 -0.006572253 -1.5413212e-08 -2.2799213e-07 1.7016387e-07 1.1588628e-08 -0.006572253 0 889700 -0.006572253 -0.006572253 -1.5214466e-08 -2.2463458e-07 1.6763832e-07 1.1352865e-08 -0.006572253 0 889800 -0.0065722531 -0.0065722531 -1.5020431e-08 -2.2135728e-07 1.6517317e-07 1.1122811e-08 -0.0065722531 0 889900 -0.0065722531 -0.0065722531 -1.4830963e-08 -2.1815794e-07 1.6276673e-07 1.0898324e-08 -0.0065722531 0 890000 -0.0065722531 -0.0065722531 -1.4645926e-08 -2.1503437e-07 1.6041733e-07 1.0679266e-08 -0.0065722531 0 890100 -0.0065722532 -0.0065722532 -1.446519e-08 -2.1198443e-07 1.5812337e-07 1.0465496e-08 -0.0065722532 0 890200 -0.0065722532 -0.0065722532 -1.4288628e-08 -2.0900605e-07 1.5588329e-07 1.0256878e-08 -0.0065722532 0 890300 -0.0065722532 -0.0065722532 -1.4116109e-08 -2.0609722e-07 1.5369559e-07 1.0053304e-08 -0.0065722532 0 890400 -0.0065722533 -0.0065722533 -1.394752e-08 -2.0325597e-07 1.5155879e-07 9.8546202e-09 -0.0065722533 0 890500 -0.0065722533 -0.0065722533 -1.3782755e-08 -2.0048044e-07 1.4947147e-07 9.660707e-09 -0.0065722533 0 890600 -0.0065722533 -0.0065722533 -1.3621688e-08 -1.9776879e-07 1.4743228e-07 9.4714531e-09 -0.0065722533 0 890700 -0.0065722533 -0.0065722533 -1.346421e-08 -1.9511924e-07 1.4543986e-07 9.2867499e-09 -0.0065722533 0 890800 -0.0065722534 -0.0065722534 -1.331023e-08 -1.9253007e-07 1.4349293e-07 9.1064535e-09 -0.0065722534 0 890900 -0.0065722534 -0.0065722534 -1.315965e-08 -1.8999962e-07 1.4159021e-07 8.930466e-09 -0.0065722534 0 891000 -0.0065722534 -0.0065722534 -1.3012358e-08 -1.8752625e-07 1.397305e-07 8.7586721e-09 -0.0065722534 0 891100 -0.0065722535 -0.0065722535 -1.2868259e-08 -1.8510839e-07 1.3791263e-07 8.5909861e-09 -0.0065722535 0 891200 -0.0065722535 -0.0065722535 -1.2727286e-08 -1.8274455e-07 1.3613542e-07 8.4272704e-09 -0.0065722535 0 891300 -0.0065722535 -0.0065722535 -1.2589329e-08 -1.8043321e-07 1.3439779e-07 8.2674348e-09 -0.0065722535 0 891400 -0.0065722535 -0.0065722535 -1.2454302e-08 -1.7817296e-07 1.3269865e-07 8.1114026e-09 -0.0065722535 0 891500 -0.0065722536 -0.0065722536 -1.2322142e-08 -1.7596241e-07 1.3103695e-07 7.959036e-09 -0.0065722536 0 891600 -0.0065722536 -0.0065722536 -1.2192751e-08 -1.738002e-07 1.2941168e-07 7.8102681e-09 -0.0065722536 0 891700 -0.0065722536 -0.0065722536 -1.2066071e-08 -1.7168504e-07 1.2782185e-07 7.6649794e-09 -0.0065722536 0 891800 -0.0065722537 -0.0065722537 -1.194201e-08 -1.6961564e-07 1.2626651e-07 7.5231078e-09 -0.0065722537 0 891900 -0.0065722537 -0.0065722537 -1.1820497e-08 -1.6759077e-07 1.2474472e-07 7.3845609e-09 -0.0065722537 0 892000 -0.0065722537 -0.0065722537 -1.1701475e-08 -1.6560926e-07 1.232556e-07 7.2492344e-09 -0.0065722537 0 892100 -0.0065722537 -0.0065722537 -1.1584857e-08 -1.6366992e-07 1.2179827e-07 7.1170816e-09 -0.0065722537 0 892200 -0.0065722538 -0.0065722538 -1.1470596e-08 -1.6177164e-07 1.2037188e-07 6.987975e-09 -0.0065722538 0 892300 -0.0065722538 -0.0065722538 -1.1358625e-08 -1.5991333e-07 1.1897559e-07 6.8618647e-09 -0.0065722538 0 892400 -0.0065722538 -0.0065722538 -1.1248869e-08 -1.5809392e-07 1.1760863e-07 6.738679e-09 -0.0065722538 0 892500 -0.0065722538 -0.0065722538 -1.1141293e-08 -1.563124e-07 1.1627022e-07 6.618299e-09 -0.0065722538 0 892600 -0.0065722539 -0.0065722539 -1.1035818e-08 -1.5456775e-07 1.149596e-07 6.5007008e-09 -0.0065722539 0 892700 -0.0065722539 -0.0065722539 -1.0932395e-08 -1.5285902e-07 1.1367604e-07 6.3857935e-09 -0.0065722539 0 892800 -0.0065722539 -0.0065722539 -1.0830973e-08 -1.5118524e-07 1.1241882e-07 6.2735012e-09 -0.0065722539 0 892895 -0.0065722539 -0.0065722539 -1.0736427e-08 -1.4962674e-07 1.1124826e-07 6.1691939e-09 -0.0065722539 0 Loop time of 42.9145 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657224929216 -0.00657225394264 -0.00657225394289 Force two-norm initial, final = 4.63687e-06 5.04412e-07 Force max component initial, final = 3.46354e-06 1.02709e-07 Final line search alpha, max atom move = 1 1.02709e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.225 | 38.225 | 38.225 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1231 | 1.1231 | 1.1231 | 0.0 | 2.62 Output | 0.0033612 | 0.0033612 | 0.0033612 | 0.0 | 0.01 Modify | 0.047736 | 0.047736 | 0.047736 | 0.0 | 0.11 Other | | 3.515 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892895 -0.0065725821 -0.0065725821 -0.00044220933 0.00079482651 -0.00080594405 -0.0013155104 -0.0065725821 0 892900 -0.0065725822 -0.0065725822 -0.00021462325 0.00067782049 -0.000512685 -0.00080900525 -0.0065725822 0 893000 -0.0065725824 -0.0065725824 -5.1687482e-08 9.7385318e-07 -9.4919252e-07 -1.7972311e-07 -0.0065725824 0 893100 -0.0065725825 -0.0065725825 -5.1434752e-08 -7.9191406e-07 5.9635411e-07 4.1255689e-08 -0.0065725825 0 893200 -0.0065725826 -0.0065725826 -5.0073291e-08 -7.7750206e-07 5.8681263e-07 4.0469565e-08 -0.0065725826 0 893300 -0.0065725827 -0.0065725827 -4.875948e-08 -7.5886843e-07 5.7281335e-07 3.9776638e-08 -0.0065725827 0 893400 -0.0065725828 -0.0065725828 -4.7494803e-08 -7.4076942e-07 5.5920563e-07 3.9079384e-08 -0.0065725828 0 893500 -0.0065725829 -0.0065725829 -4.6277047e-08 -7.2320152e-07 5.4599145e-07 3.837893e-08 -0.0065725829 0 893600 -0.006572583 -0.006572583 -4.5104112e-08 -7.0614807e-07 5.3315885e-07 3.7676889e-08 -0.006572583 0 893700 -0.006572583 -0.006572583 -4.3973992e-08 -6.8959293e-07 5.206962e-07 3.6974748e-08 -0.006572583 0 893800 -0.0065725831 -0.0065725831 -4.2884801e-08 -6.7352045e-07 5.0859223e-07 3.6273817e-08 -0.0065725831 0 893900 -0.0065725832 -0.0065725832 -4.1834736e-08 -6.5791555e-07 4.9683602e-07 3.5575324e-08 -0.0065725832 0 894000 -0.0065725833 -0.0065725833 -4.08221e-08 -6.4276358e-07 4.8541695e-07 3.4880326e-08 -0.0065725833 0 894100 -0.0065725834 -0.0065725834 -3.9845268e-08 -6.2805039e-07 4.7432477e-07 3.4189821e-08 -0.0065725834 0 894200 -0.0065725834 -0.0065725834 -3.8902703e-08 -6.1376228e-07 4.6354951e-07 3.3504658e-08 -0.0065725834 0 894300 -0.0065725835 -0.0065725835 -3.7992941e-08 -5.9988599e-07 4.5308153e-07 3.2825639e-08 -0.0065725835 0 894400 -0.0065725836 -0.0065725836 -3.7114595e-08 -5.8640871e-07 4.4291147e-07 3.215345e-08 -0.0065725836 0 894500 -0.0065725836 -0.0065725836 -3.6266342e-08 -5.73318e-07 4.3303027e-07 3.1488703e-08 -0.0065725836 0 894600 -0.0065725837 -0.0065725837 -3.5446937e-08 -5.6060189e-07 4.2342914e-07 3.0831934e-08 -0.0065725837 0 894700 -0.0065725838 -0.0065725838 -3.4655177e-08 -5.4824873e-07 4.1409958e-07 3.0183616e-08 -0.0065725838 0 894800 -0.0065725838 -0.0065725838 -3.3889924e-08 -5.3624727e-07 4.0503331e-07 2.9544179e-08 -0.0065725838 0 894900 -0.0065725839 -0.0065725839 -3.3150101e-08 -5.2458662e-07 3.9622237e-07 2.8913952e-08 -0.0065725839 0 895000 -0.006572584 -0.006572584 -3.2434677e-08 -5.1325627e-07 3.8765898e-07 2.8293259e-08 -0.006572584 0 895100 -0.006572584 -0.006572584 -3.1742667e-08 -5.0224599e-07 3.7933565e-07 2.7682341e-08 -0.006572584 0 895200 -0.0065725841 -0.0065725841 -3.1073136e-08 -4.9154592e-07 3.7124509e-07 2.708143e-08 -0.0065725841 0 895300 -0.0065725841 -0.0065725841 -3.0425189e-08 -4.8114652e-07 3.6338025e-07 2.6490698e-08 -0.0065725841 0 895400 -0.0065725842 -0.0065725842 -2.9797994e-08 -4.7103854e-07 3.5573431e-07 2.5910243e-08 -0.0065725842 0 895500 -0.0065725843 -0.0065725843 -2.9190714e-08 -4.61213e-07 3.4830064e-07 2.5340219e-08 -0.0065725843 0 895600 -0.0065725843 -0.0065725843 -2.8602592e-08 -4.5166128e-07 3.4107284e-07 2.4780666e-08 -0.0065725843 0 895700 -0.0065725844 -0.0065725844 -2.803288e-08 -4.4237496e-07 3.3404467e-07 2.4231648e-08 -0.0065725844 0 895800 -0.0065725844 -0.0065725844 -2.7480872e-08 -4.3334594e-07 3.2721013e-07 2.3693189e-08 -0.0065725844 0 895900 -0.0065725845 -0.0065725845 -2.6945903e-08 -4.2456636e-07 3.2056338e-07 2.316527e-08 -0.0065725845 0 896000 -0.0065725845 -0.0065725845 -2.6427321e-08 -4.160286e-07 3.1409875e-07 2.2647887e-08 -0.0065725845 0 896100 -0.0065725846 -0.0065725846 -2.5924518e-08 -4.0772531e-07 3.0781078e-07 2.2140977e-08 -0.0065725846 0 896200 -0.0065725846 -0.0065725846 -2.5436896e-08 -3.9964935e-07 3.0169416e-07 2.1644504e-08 -0.0065725846 0 896300 -0.0065725847 -0.0065725847 -2.4963903e-08 -3.9179384e-07 2.9574374e-07 2.1158386e-08 -0.0065725847 0 896400 -0.0065725847 -0.0065725847 -2.4504988e-08 -3.8415206e-07 2.8995455e-07 2.0682552e-08 -0.0065725847 0 896500 -0.0065725848 -0.0065725848 -2.4059652e-08 -3.7671758e-07 2.8432174e-07 2.0216883e-08 -0.0065725848 0 896600 -0.0065725848 -0.0065725848 -2.3627382e-08 -3.6948409e-07 2.7884066e-07 1.9761289e-08 -0.0065725848 0 896700 -0.0065725849 -0.0065725849 -2.3207725e-08 -3.6244557e-07 2.7350675e-07 1.9315649e-08 -0.0065725849 0 896800 -0.0065725849 -0.0065725849 -2.2800216e-08 -3.5559612e-07 2.6831563e-07 1.8879835e-08 -0.0065725849 0 896900 -0.0065725849 -0.0065725849 -2.2404434e-08 -3.4893006e-07 2.6326305e-07 1.8453706e-08 -0.0065725849 0 897000 -0.006572585 -0.006572585 -2.2019948e-08 -3.4244188e-07 2.5834489e-07 1.8037145e-08 -0.006572585 0 897100 -0.006572585 -0.006572585 -2.1646372e-08 -3.3612625e-07 2.5355714e-07 1.7629997e-08 -0.006572585 0 897200 -0.0065725851 -0.0065725851 -2.128332e-08 -3.2997801e-07 2.4889595e-07 1.7232108e-08 -0.0065725851 0 897300 -0.0065725851 -0.0065725851 -2.0930427e-08 -3.2399215e-07 2.4435755e-07 1.6843326e-08 -0.0065725851 0 897400 -0.0065725852 -0.0065725852 -2.058734e-08 -3.1816384e-07 2.3993831e-07 1.6463511e-08 -0.0065725852 0 897500 -0.0065725852 -0.0065725852 -2.0253717e-08 -3.1248838e-07 2.3563473e-07 1.6092502e-08 -0.0065725852 0 897600 -0.0065725852 -0.0065725852 -1.9929246e-08 -3.0696122e-07 2.3144337e-07 1.5730114e-08 -0.0065725852 0 897700 -0.0065725853 -0.0065725853 -1.9613615e-08 -3.0157797e-07 2.2736092e-07 1.537621e-08 -0.0065725853 0 897800 -0.0065725853 -0.0065725853 -1.9306523e-08 -2.9633438e-07 2.2338419e-07 1.5030616e-08 -0.0065725853 0 897900 -0.0065725854 -0.0065725854 -1.9007673e-08 -2.912263e-07 2.1951009e-07 1.4693192e-08 -0.0065725854 0 898000 -0.0065725854 -0.0065725854 -1.8716797e-08 -2.8624974e-07 2.157356e-07 1.4363753e-08 -0.0065725854 0 898100 -0.0065725854 -0.0065725854 -1.8433642e-08 -2.8140083e-07 2.1205778e-07 1.4042126e-08 -0.0065725854 0 898200 -0.0065725855 -0.0065725855 -1.8157931e-08 -2.7667581e-07 2.0847384e-07 1.3728179e-08 -0.0065725855 0 898300 -0.0065725855 -0.0065725855 -1.7889439e-08 -2.7207106e-07 2.0498101e-07 1.3421729e-08 -0.0065725855 0 898400 -0.0065725856 -0.0065725856 -1.7627918e-08 -2.6758304e-07 2.0157667e-07 1.3122624e-08 -0.0065725856 0 898500 -0.0065725856 -0.0065725856 -1.7373146e-08 -2.6320836e-07 1.9825822e-07 1.2830696e-08 -0.0065725856 0 898600 -0.0065725856 -0.0065725856 -1.7124907e-08 -2.5894369e-07 1.9502318e-07 1.254579e-08 -0.0065725856 0 898700 -0.0065725857 -0.0065725857 -1.6882992e-08 -2.5478586e-07 1.9186914e-07 1.2267753e-08 -0.0065725857 0 898800 -0.0065725857 -0.0065725857 -1.66472e-08 -2.5073175e-07 1.8879373e-07 1.1996418e-08 -0.0065725857 0 898900 -0.0065725857 -0.0065725857 -1.6417321e-08 -2.4677835e-07 1.8579472e-07 1.1731663e-08 -0.0065725857 0 899000 -0.0065725858 -0.0065725858 -1.6193187e-08 -2.4292274e-07 1.8286989e-07 1.1473298e-08 -0.0065725858 0 899100 -0.0065725858 -0.0065725858 -1.5974603e-08 -2.3916212e-07 1.800171e-07 1.122121e-08 -0.0065725858 0 899200 -0.0065725858 -0.0065725858 -1.5761407e-08 -2.3549374e-07 1.772343e-07 1.0975217e-08 -0.0065725858 0 899300 -0.0065725859 -0.0065725859 -1.5553424e-08 -2.3191496e-07 1.7451948e-07 1.0735206e-08 -0.0065725859 0 899400 -0.0065725859 -0.0065725859 -1.5350499e-08 -2.2842319e-07 1.7187068e-07 1.0501014e-08 -0.0065725859 0 899500 -0.0065725859 -0.0065725859 -1.5152467e-08 -2.2501597e-07 1.6928605e-07 1.0272515e-08 -0.0065725859 0 899600 -0.006572586 -0.006572586 -1.4959188e-08 -2.2169086e-07 1.6676374e-07 1.0049555e-08 -0.006572586 0 899700 -0.006572586 -0.006572586 -1.4770506e-08 -2.1844552e-07 1.6430199e-07 9.8320141e-09 -0.006572586 0 899800 -0.006572586 -0.006572586 -1.4586294e-08 -2.1527772e-07 1.6189908e-07 9.6197569e-09 -0.006572586 0 899900 -0.0065725861 -0.0065725861 -1.440641e-08 -2.1218522e-07 1.5955335e-07 9.4126465e-09 -0.0065725861 0 900000 -0.0065725861 -0.0065725861 -1.423072e-08 -2.0916592e-07 1.5726319e-07 9.2105618e-09 -0.0065725861 0 900100 -0.0065725861 -0.0065725861 -1.4059101e-08 -2.0621774e-07 1.5502704e-07 9.0133977e-09 -0.0065725861 0 900200 -0.0065725862 -0.0065725862 -1.3891442e-08 -2.0333868e-07 1.5284336e-07 8.8209899e-09 -0.0065725862 0 900300 -0.0065725862 -0.0065725862 -1.3727612e-08 -2.005268e-07 1.5071071e-07 8.6332562e-09 -0.0065725862 0 900400 -0.0065725862 -0.0065725862 -1.3567504e-08 -1.9778022e-07 1.4862764e-07 8.4500607e-09 -0.0065725862 0 900500 -0.0065725863 -0.0065725863 -1.341101e-08 -1.9509711e-07 1.4659279e-07 8.2712925e-09 -0.0065725863 0 900600 -0.0065725863 -0.0065725863 -1.3258018e-08 -1.9247571e-07 1.446048e-07 8.0968532e-09 -0.0065725863 0 900700 -0.0065725863 -0.0065725863 -1.3108435e-08 -1.899143e-07 1.4266238e-07 7.9266121e-09 -0.0065725863 0 900800 -0.0065725864 -0.0065725864 -1.2962158e-08 -1.8741122e-07 1.4076427e-07 7.760481e-09 -0.0065725864 0 900900 -0.0065725864 -0.0065725864 -1.2819089e-08 -1.8496484e-07 1.3890923e-07 7.5983471e-09 -0.0065725864 0 901000 -0.0065725864 -0.0065725864 -1.267914e-08 -1.8257363e-07 1.370961e-07 7.4401071e-09 -0.0065725864 0 901100 -0.0065725864 -0.0065725864 -1.2542221e-08 -1.8023603e-07 1.3532371e-07 7.2856609e-09 -0.0065725864 0 901200 -0.0065725865 -0.0065725865 -1.2408252e-08 -1.7795061e-07 1.3359095e-07 7.1349055e-09 -0.0065725865 0 901300 -0.0065725865 -0.0065725865 -1.2277135e-08 -1.7571591e-07 1.3189674e-07 6.987767e-09 -0.0065725865 0 901400 -0.0065725865 -0.0065725865 -1.21488e-08 -1.7353057e-07 1.3024002e-07 6.844147e-09 -0.0065725865 0 901500 -0.0065725866 -0.0065725866 -1.202317e-08 -1.7139323e-07 1.2861978e-07 6.7039416e-09 -0.0065725866 0 901600 -0.0065725866 -0.0065725866 -1.1900169e-08 -1.693026e-07 1.2703502e-07 6.5670677e-09 -0.0065725866 0 901700 -0.0065725866 -0.0065725866 -1.1779719e-08 -1.672574e-07 1.254848e-07 6.4334476e-09 -0.0065725866 0 901800 -0.0065725867 -0.0065725867 -1.166175e-08 -1.6525642e-07 1.2396817e-07 6.3029925e-09 -0.0065725867 0 901900 -0.0065725867 -0.0065725867 -1.1546203e-08 -1.6329846e-07 1.2248424e-07 6.1756189e-09 -0.0065725867 0 902000 -0.0065725867 -0.0065725867 -1.1433002e-08 -1.6138238e-07 1.2103212e-07 6.0512514e-09 -0.0065725867 0 902100 -0.0065725867 -0.0065725867 -1.1322086e-08 -1.5950705e-07 1.1961098e-07 5.9298106e-09 -0.0065725867 0 902200 -0.0065725868 -0.0065725868 -1.12134e-08 -1.5767138e-07 1.1821997e-07 5.8112101e-09 -0.0065725868 0 902300 -0.0065725868 -0.0065725868 -1.1106867e-08 -1.5587431e-07 1.1685831e-07 5.6954024e-09 -0.0065725868 0 902400 -0.0065725868 -0.0065725868 -1.1002444e-08 -1.5411484e-07 1.1552521e-07 5.5822954e-09 -0.0065725868 0 902500 -0.0065725869 -0.0065725869 -1.0900068e-08 -1.5239195e-07 1.1421993e-07 5.471819e-09 -0.0065725869 0 902600 -0.0065725869 -0.0065725869 -1.0799689e-08 -1.507047e-07 1.1294171e-07 5.3639196e-09 -0.0065725869 0 902700 -0.0065725869 -0.0065725869 -1.070125e-08 -1.4905213e-07 1.1168986e-07 5.2585191e-09 -0.0065725869 0 902800 -0.0065725869 -0.0065725869 -1.0604704e-08 -1.4743335e-07 1.1046369e-07 5.1555505e-09 -0.0065725869 0 902895 -0.006572587 -0.006572587 -1.0514688e-08 -1.4592601e-07 1.09322e-07 5.0599403e-09 -0.006572587 0 Loop time of 42.9831 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657258210642 -0.00657258696128 -0.00657258696155 Force two-norm initial, final = 4.7011e-06 5.20846e-07 Force max component initial, final = 3.47088e-06 1.04639e-07 Final line search alpha, max atom move = 1 1.04639e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.182 | 39.182 | 39.182 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91246 | 0.91246 | 0.91246 | 0.0 | 2.12 Output | 0.04418 | 0.04418 | 0.04418 | 0.0 | 0.10 Modify | 0.031275 | 0.031275 | 0.031275 | 0.0 | 0.07 Other | | 2.813 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902895 -0.0065729149 -0.0065729149 -0.0004411425 0.00081858646 -0.00082865454 -0.0013133594 -0.0065729149 0 902900 -0.006572915 -0.006572915 -0.00021409674 0.00069543801 -0.0005299075 -0.00080782073 -0.006572915 0 903000 -0.0065729152 -0.0065729152 -4.9130884e-08 1.0565953e-06 -1.0182177e-06 -1.8577023e-07 -0.0065729152 0 903100 -0.0065729153 -0.0065729153 -4.8930485e-08 -7.6100515e-07 5.7788982e-07 3.6323871e-08 -0.0065729153 0 903200 -0.0065729154 -0.0065729154 -4.7635281e-08 -7.4751199e-07 5.6895585e-07 3.5650298e-08 -0.0065729154 0 903300 -0.0065729155 -0.0065729155 -4.6385825e-08 -7.2963187e-07 5.554107e-07 3.5063697e-08 -0.0065729155 0 903400 -0.0065729156 -0.0065729156 -4.5183604e-08 -7.1226388e-07 5.4224337e-07 3.4469698e-08 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-3.8492046e-07 2.9302245e-07 1.8995186e-08 -0.0065729175 0 906300 -0.0065729176 -0.0065729176 -2.385493e-08 -3.7738179e-07 2.8726241e-07 1.8554592e-08 -0.0065729176 0 906400 -0.0065729176 -0.0065729176 -2.3422257e-08 -3.7004821e-07 2.8165837e-07 1.8123078e-08 -0.0065729176 0 906500 -0.0065729177 -0.0065729177 -2.3002446e-08 -3.629135e-07 2.7620564e-07 1.7700528e-08 -0.0065729177 0 906600 -0.0065729177 -0.0065729177 -2.2595015e-08 -3.5597166e-07 2.7089971e-07 1.7286908e-08 -0.0065729177 0 906700 -0.0065729178 -0.0065729178 -2.2199513e-08 -3.4921687e-07 2.6573619e-07 1.6882134e-08 -0.0065729178 0 906800 -0.0065729178 -0.0065729178 -2.18155e-08 -3.4264347e-07 2.6071086e-07 1.6486109e-08 -0.0065729178 0 906900 -0.0065729178 -0.0065729178 -2.1442574e-08 -3.3624602e-07 2.5581957e-07 1.6098737e-08 -0.0065729178 0 907000 -0.0065729179 -0.0065729179 -2.1080338e-08 -3.3001925e-07 2.5105833e-07 1.5719904e-08 -0.0065729179 0 907100 -0.0065729179 -0.0065729179 -2.0728415e-08 -3.2395803e-07 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-1.39112e-08 -2.0499376e-07 1.5540201e-07 7.8581501e-09 -0.006572919 0 910000 -0.0065729191 -0.0065729191 -1.3745731e-08 -2.0209508e-07 1.5318397e-07 7.67392e-09 -0.0065729191 0 910100 -0.0065729191 -0.0065729191 -1.3584084e-08 -1.9926465e-07 1.510182e-07 7.4941961e-09 -0.0065729191 0 910200 -0.0065729191 -0.0065729191 -1.3426151e-08 -1.9650052e-07 1.4890322e-07 7.3188441e-09 -0.0065729191 0 910300 -0.0065729192 -0.0065729192 -1.3271816e-08 -1.9380085e-07 1.4683763e-07 7.1477693e-09 -0.0065729192 0 910400 -0.0065729192 -0.0065729192 -1.3120982e-08 -1.9116383e-07 1.4482002e-07 6.9808638e-09 -0.0065729192 0 910500 -0.0065729192 -0.0065729192 -1.297354e-08 -1.8858772e-07 1.4284909e-07 6.8180081e-09 -0.0065729192 0 910600 -0.0065729193 -0.0065729193 -1.2829382e-08 -1.860708e-07 1.4092352e-07 6.6591298e-09 -0.0065729193 0 910700 -0.0065729193 -0.0065729193 -1.2688424e-08 -1.8361143e-07 1.3904205e-07 6.5041155e-09 -0.0065729193 0 910800 -0.0065729193 -0.0065729193 -1.2550577e-08 -1.8120804e-07 1.3720345e-07 6.3528566e-09 -0.0065729193 0 910900 -0.0065729194 -0.0065729194 -1.2415736e-08 -1.7885904e-07 1.3540656e-07 6.2052703e-09 -0.0065729194 0 911000 -0.0065729194 -0.0065729194 -1.2283824e-08 -1.7656297e-07 1.3365022e-07 6.0612776e-09 -0.0065729194 0 911100 -0.0065729194 -0.0065729194 -1.215476e-08 -1.7431835e-07 1.3193331e-07 5.9207581e-09 -0.0065729194 0 911200 -0.0065729195 -0.0065729195 -1.2028453e-08 -1.7212377e-07 1.3025477e-07 5.7836459e-09 -0.0065729195 0 911300 -0.0065729195 -0.0065729195 -1.1904838e-08 -1.6997787e-07 1.2861352e-07 5.6498368e-09 -0.0065729195 0 911400 -0.0065729195 -0.0065729195 -1.1783824e-08 -1.6787932e-07 1.2700858e-07 5.5192614e-09 -0.0065729195 0 911500 -0.0065729195 -0.0065729195 -1.166535e-08 -1.6582683e-07 1.2543894e-07 5.3918355e-09 -0.0065729195 0 911600 -0.0065729196 -0.0065729196 -1.1549342e-08 -1.6381914e-07 1.2390365e-07 5.2674673e-09 -0.0065729196 0 911700 -0.0065729196 -0.0065729196 -1.1435727e-08 -1.6185506e-07 1.2240179e-07 5.1460908e-09 -0.0065729196 0 911800 -0.0065729196 -0.0065729196 -1.1324443e-08 -1.5993339e-07 1.2093244e-07 5.0276237e-09 -0.0065729196 0 911900 -0.0065729197 -0.0065729197 -1.1215427e-08 -1.58053e-07 1.1949473e-07 4.9119866e-09 -0.0065729197 0 912000 -0.0065729197 -0.0065729197 -1.1108612e-08 -1.5621279e-07 1.1808783e-07 4.7991212e-09 -0.0065729197 0 912100 -0.0065729197 -0.0065729197 -1.1003944e-08 -1.5441168e-07 1.1671091e-07 4.6889419e-09 -0.0065729197 0 912200 -0.0065729198 -0.0065729198 -1.0901362e-08 -1.5264862e-07 1.1536315e-07 4.5813815e-09 -0.0065729198 0 912300 -0.0065729198 -0.0065729198 -1.0800807e-08 -1.5092261e-07 1.140438e-07 4.4763855e-09 -0.0065729198 0 912400 -0.0065729198 -0.0065729198 -1.0702227e-08 -1.4923266e-07 1.127521e-07 4.3738737e-09 -0.0065729198 0 912500 -0.0065729198 -0.0065729198 -1.0605571e-08 -1.4757781e-07 1.1148732e-07 4.2737771e-09 -0.0065729198 0 912600 -0.0065729199 -0.0065729199 -1.0510787e-08 -1.4595716e-07 1.1024874e-07 4.1760522e-09 -0.0065729199 0 912700 -0.0065729199 -0.0065729199 -1.041782e-08 -1.4436978e-07 1.0903569e-07 4.0806315e-09 -0.0065729199 0 912800 -0.0065729199 -0.0065729199 -1.032663e-08 -1.4281482e-07 1.0784749e-07 3.9874423e-09 -0.0065729199 0 912895 -0.00657292 -0.00657292 -1.0241593e-08 -1.4136687e-07 1.0674114e-07 3.9009493e-09 -0.00657292 0 Loop time of 42.9242 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657291492424 -0.00657291996033 -0.00657291996061 Force two-norm initial, final = 4.75443e-06 5.3597e-07 Force max component initial, final = 3.46511e-06 1.06215e-07 Final line search alpha, max atom move = 1 1.06215e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.833 | 38.833 | 38.833 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93215 | 0.93215 | 0.93215 | 0.0 | 2.17 Output | 0.019661 | 0.019661 | 0.019661 | 0.0 | 0.05 Modify | 0.047678 | 0.047678 | 0.047678 | 0.0 | 0.11 Other | | 3.092 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912895 -0.0065732464 -0.0065732464 -0.00043830097 0.00084175984 -0.0008506711 -0.0013059917 -0.0065732464 0 912900 -0.0065732465 -0.0065732465 -0.00021270906 0.00071227651 -0.00054696982 -0.00080343386 -0.0065732465 0 913000 -0.0065732467 -0.0065732467 -4.6338598e-08 1.141816e-06 -1.0897238e-06 -1.9110802e-07 -0.0065732467 0 913100 -0.0065732468 -0.0065732468 -4.6192704e-08 -7.2598062e-07 5.5610976e-07 3.1292743e-08 -0.0065732468 0 913200 -0.0065732469 -0.0065732469 -4.4970415e-08 -7.1349816e-07 5.4785579e-07 3.0731128e-08 -0.0065732469 0 913300 -0.006573247 -0.006573247 -4.3791722e-08 -6.9646478e-07 5.3483979e-07 3.0249822e-08 -0.006573247 0 913400 -0.0065732471 -0.0065732471 -4.2658091e-08 -6.7991834e-07 5.2218578e-07 2.9758287e-08 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2.9543276e-09 -0.0065732515 0 922700 -0.0065732515 -0.0065732515 -1.0085288e-08 -1.3884455e-07 1.0571949e-07 2.8692041e-09 -0.0065732515 0 922800 -0.0065732516 -0.0065732516 -9.9998714e-09 -1.3736179e-07 1.0457605e-07 2.786128e-09 -0.0065732516 0 922895 -0.0065732516 -0.0065732516 -9.9202114e-09 -1.3598103e-07 1.0351136e-07 2.7090413e-09 -0.0065732516 0 Loop time of 42.948 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657324640855 -0.00657325159894 -0.00657325159924 Force two-norm initial, final = 4.79645e-06 5.49641e-07 Force max component initial, final = 3.44557e-06 1.07415e-07 Final line search alpha, max atom move = 1 1.07415e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.971 | 38.971 | 38.971 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1361 | 1.1361 | 1.1361 | 0.0 | 2.65 Output | 0.023697 | 0.023697 | 0.023697 | 0.0 | 0.06 Modify | 0.051765 | 0.051765 | 0.051765 | 0.0 | 0.12 Other | | 2.765 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922895 -0.0065735751 -0.0065735751 -0.00043360301 0.00086427877 -0.00087192809 -0.0012931597 -0.0065735751 0 922900 -0.0065735752 -0.0065735752 -0.00021042072 0.00072826769 -0.00056383854 -0.00079569132 -0.0065735752 0 923000 -0.0065735754 -0.0065735754 -4.3343377e-08 1.2290321e-06 -1.1634567e-06 -1.9560556e-07 -0.0065735754 0 923100 -0.0065735755 -0.0065735755 -4.3253413e-08 -6.8711707e-07 5.3111986e-07 2.6236967e-08 -0.0065735755 0 923200 -0.0065735756 -0.0065735756 -4.2109931e-08 -6.7572991e-07 5.236152e-07 2.5784922e-08 -0.0065735756 0 923300 -0.0065735757 -0.0065735757 -4.1007634e-08 -6.5962992e-07 5.1120077e-07 2.5406243e-08 -0.0065735757 0 923400 -0.0065735758 -0.0065735758 -3.9947983e-08 -6.4398921e-07 4.9913048e-07 2.5014786e-08 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2.479626e-09 -0.0065735801 0 931800 -0.0065735801 -0.0065735801 -1.0494738e-08 -1.4655717e-07 1.1268675e-07 2.3862033e-09 -0.0065735801 0 931900 -0.0065735801 -0.0065735801 -1.0400185e-08 -1.4486151e-07 1.1136587e-07 2.295084e-09 -0.0065735801 0 932000 -0.0065735802 -0.0065735802 -1.0307525e-08 -1.4320201e-07 1.1007322e-07 2.2062152e-09 -0.0065735802 0 932100 -0.0065735802 -0.0065735802 -1.0216695e-08 -1.415777e-07 1.0880806e-07 2.1195526e-09 -0.0065735802 0 932200 -0.0065735802 -0.0065735802 -1.0127648e-08 -1.3998763e-07 1.0756966e-07 2.0350273e-09 -0.0065735802 0 932300 -0.0065735803 -0.0065735803 -1.0040337e-08 -1.384309e-07 1.0635729e-07 1.9525952e-09 -0.0065735803 0 932400 -0.0065735803 -0.0065735803 -9.9547113e-09 -1.3690662e-07 1.051703e-07 1.8721821e-09 -0.0065735803 0 932500 -0.0065735803 -0.0065735803 -9.8707379e-09 -1.3541394e-07 1.0400797e-07 1.7937567e-09 -0.0065735803 0 932600 -0.0065735804 -0.0065735804 -9.7883592e-09 -1.3395202e-07 1.0286968e-07 1.7172613e-09 -0.0065735804 0 932700 -0.0065735804 -0.0065735804 -9.7075474e-09 -1.3252007e-07 1.017548e-07 1.6426289e-09 -0.0065735804 0 932800 -0.0065735804 -0.0065735804 -9.6282412e-09 -1.3111727e-07 1.0066271e-07 1.569841e-09 -0.0065735804 0 932895 -0.0065735805 -0.0065735805 -9.5542655e-09 -1.2981095e-07 9.9645799e-08 1.5023563e-09 -0.0065735805 0 Loop time of 42.9022 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657357514855 -0.00657358046269 -0.006573580463 Force two-norm initial, final = 4.82682e-06 5.6172e-07 Force max component initial, final = 3.41163e-06 1.08214e-07 Final line search alpha, max atom move = 1 1.08214e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.722 | 38.722 | 38.722 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78477 | 0.78477 | 0.78477 | 0.0 | 1.83 Output | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.09 Modify | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.26 Other | | 3.242 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932895 -0.0065738997 -0.0065738997 -0.0004269681 0.00088607035 -0.00089235628 -0.0012746184 -0.0065738997 0 932900 -0.0065738997 -0.0065738997 -0.00020719285 0.00074333953 -0.00058047712 -0.00078444097 -0.0065738997 0 933000 -0.0065738999 -0.0065738999 -4.0181964e-08 1.3176834e-06 -1.239103e-06 -1.9912636e-07 -0.0065738999 0 933100 -0.0065739 -0.0065739 -4.0148493e-08 -6.447528e-07 5.0307262e-07 2.1234696e-08 -0.0065739 0 933200 -0.0065739002 -0.0065739002 -3.9088815e-08 -6.3453677e-07 4.9638221e-07 2.0888113e-08 -0.0065739002 0 933300 -0.0065739003 -0.0065739003 -3.8067687e-08 -6.1944886e-07 4.8463813e-07 2.0607668e-08 -0.0065739003 0 933400 -0.0065739004 -0.0065739004 -3.7086568e-08 -6.047903e-07 4.7321838e-07 2.0312225e-08 -0.0065739004 0 933500 -0.0065739005 -0.0065739005 -3.6143566e-08 -5.905623e-07 4.6212838e-07 2.000322e-08 -0.0065739005 0 933600 -0.0065739005 -0.0065739005 -3.5236871e-08 -5.7675131e-07 4.5135817e-07 1.9682521e-08 -0.0065739005 0 933700 -0.0065739006 -0.0065739006 -3.4364791e-08 -5.6334421e-07 4.4089801e-07 1.9351827e-08 -0.0065739006 0 933800 -0.0065739007 -0.0065739007 -3.3525703e-08 -5.5032832e-07 4.3073849e-07 1.9012715e-08 -0.0065739007 0 933900 -0.0065739008 -0.0065739008 -3.2718105e-08 -5.3769133e-07 4.2087043e-07 1.8666585e-08 -0.0065739008 0 934000 -0.0065739009 -0.0065739009 -3.194053e-08 -5.2542138e-07 4.1128498e-07 1.8314803e-08 -0.0065739009 0 934100 -0.006573901 -0.006573901 -3.1191628e-08 -5.1350696e-07 4.0197356e-07 1.7958517e-08 -0.006573901 0 934200 -0.0065739011 -0.0065739011 -3.0470085e-08 -5.0193694e-07 3.9292782e-07 1.7598869e-08 -0.0065739011 0 934300 -0.0065739011 -0.0065739011 -2.9774688e-08 -4.9070057e-07 3.8413968e-07 1.7236823e-08 -0.0065739011 0 934400 -0.0065739012 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-1.5659949e-07 1.2167081e-07 1.9697439e-09 -0.0065739043 0 940900 -0.0065739044 -0.0065739044 -1.0879378e-08 -1.546144e-07 1.2010823e-07 1.8680335e-09 -0.0065739044 0 941000 -0.0065739044 -0.0065739044 -1.077473e-08 -1.5267391e-07 1.1858084e-07 1.7688753e-09 -0.0065739044 0 941100 -0.0065739045 -0.0065739045 -1.0672291e-08 -1.507768e-07 1.1708766e-07 1.67226e-09 -0.0065739045 0 941200 -0.0065739045 -0.0065739045 -1.0572008e-08 -1.4892186e-07 1.1562776e-07 1.5780769e-09 -0.0065739045 0 941300 -0.0065739045 -0.0065739045 -1.0473831e-08 -1.4710798e-07 1.1420021e-07 1.4862731e-09 -0.0065739045 0 941400 -0.0065739046 -0.0065739046 -1.0377676e-08 -1.4533399e-07 1.1280416e-07 1.3968069e-09 -0.0065739046 0 941500 -0.0065739046 -0.0065739046 -1.0283496e-08 -1.4359883e-07 1.1143873e-07 1.309611e-09 -0.0065739046 0 941600 -0.0065739046 -0.0065739046 -1.0191249e-08 -1.4190145e-07 1.101031e-07 1.2246027e-09 -0.0065739046 0 941700 -0.0065739047 -0.0065739047 -1.010087e-08 -1.4024082e-07 1.0879645e-07 1.1417608e-09 -0.0065739047 0 941800 -0.0065739047 -0.0065739047 -1.0012296e-08 -1.3861594e-07 1.0751803e-07 1.0610236e-09 -0.0065739047 0 941900 -0.0065739047 -0.0065739047 -9.9254977e-09 -1.3702588e-07 1.0626706e-07 9.8233049e-10 -0.0065739047 0 942000 -0.0065739048 -0.0065739048 -9.8404122e-09 -1.3546967e-07 1.050428e-07 9.056301e-10 -0.0065739048 0 942100 -0.0065739048 -0.0065739048 -9.7569998e-09 -1.3394642e-07 1.0384455e-07 8.3086956e-10 -0.0065739048 0 942200 -0.0065739048 -0.0065739048 -9.6752081e-09 -1.3245524e-07 1.0267161e-07 7.580085e-10 -0.0065739048 0 942300 -0.0065739049 -0.0065739049 -9.5950024e-09 -1.3099531e-07 1.0152331e-07 6.8698994e-10 -0.0065739049 0 942400 -0.0065739049 -0.0065739049 -9.5163297e-09 -1.2956577e-07 1.00399e-07 6.1777443e-10 -0.0065739049 0 942500 -0.0065739049 -0.0065739049 -9.4391537e-09 -1.2816581e-07 9.9298048e-08 5.5030535e-10 -0.0065739049 0 942600 -0.006573905 -0.006573905 -9.3634339e-09 -1.2679469e-07 9.821983e-08 4.845551e-10 -0.006573905 0 942700 -0.006573905 -0.006573905 -9.2891363e-09 -1.2545162e-07 9.7163756e-08 4.2045531e-10 -0.006573905 0 942800 -0.006573905 -0.006573905 -9.2162154e-09 -1.2413588e-07 9.6129249e-08 3.5798129e-10 -0.006573905 0 942895 -0.0065739051 -0.0065739051 -9.148194e-09 -1.2291058e-07 9.5165919e-08 3.0008309e-10 -0.0065739051 0 Loop time of 42.9609 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657389966009 -0.00657390506403 -0.00657390506436 Force two-norm initial, final = 4.84524e-06 5.72069e-07 Force max component initial, final = 3.36262e-06 1.08591e-07 Final line search alpha, max atom move = 1 1.08591e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.345 | 38.345 | 38.345 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0271 | 1.0271 | 1.0271 | 0.0 | 2.39 Output | 0.0033503 | 0.0033503 | 0.0033503 | 0.0 | 0.01 Modify | 0.031415 | 0.031415 | 0.031415 | 0.0 | 0.07 Other | | 3.554 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942895 -0.0065742184 -0.0065742184 -0.00041831775 0.00090705662 -0.00091188302 -0.0012501268 -0.0065742184 0 942900 -0.0065742185 -0.0065742185 -0.00020298756 0.00075741645 -0.00059684596 -0.00076953316 -0.0065742185 0 943000 -0.0065742187 -0.0065742187 -3.6894762e-08 1.4071308e-06 -1.3162854e-06 -2.0152967e-07 -0.0065742187 0 943100 -0.0065742188 -0.0065742188 -3.6917437e-08 -5.9929048e-07 4.721718e-07 1.6366369e-08 -0.0065742188 0 943200 -0.0065742189 -0.0065742189 -3.5945568e-08 -5.9031113e-07 4.6635508e-07 1.6119354e-08 -0.0065742189 0 943300 -0.006574219 -0.006574219 -3.5009424e-08 -5.7630457e-07 4.5534524e-07 1.5931058e-08 -0.006574219 0 943400 -0.0065742191 -0.0065742191 -3.4110431e-08 -5.6269543e-07 4.4463818e-07 1.5725959e-08 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9.2969226e-08 -7.2325916e-10 -0.0065742237 0 952700 -0.0065742238 -0.0065742238 -8.8352987e-09 -1.1770683e-07 9.1977892e-08 -7.7695961e-10 -0.0065742238 0 952800 -0.0065742238 -0.0065742238 -8.7689418e-09 -1.1648436e-07 9.1006786e-08 -8.2925388e-10 -0.0065742238 0 952895 -0.0065742238 -0.0065742238 -8.7070252e-09 -1.1534589e-07 9.0102463e-08 -8.7765329e-10 -0.0065742238 0 Loop time of 42.9624 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657421838682 -0.00657422384358 -0.00657422384392 Force two-norm initial, final = 4.85151e-06 5.80553e-07 Force max component initial, final = 3.29792e-06 1.08522e-07 Final line search alpha, max atom move = 1 1.08522e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.212 | 39.212 | 39.212 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64273 | 0.64273 | 0.64273 | 0.0 | 1.50 Output | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.10 Modify | 0.051806 | 0.051806 | 0.051806 | 0.0 | 0.12 Other | | 3.011 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952895 -0.0065745297 -0.0065745297 -0.00040757641 0.00092715471 -0.00093043261 -0.0012194513 -0.0065745297 0 952900 -0.0065745298 -0.0065745298 -0.00019776838 0.00077041962 -0.00061290235 -0.00075082242 -0.0065745298 0 953000 -0.00657453 -0.00657453 -3.3525459e-08 1.4966546e-06 -1.3945585e-06 -2.0267246e-07 -0.00657453 0 953100 -0.0065745301 -0.0065745301 -3.3602928e-08 -5.5119902e-07 4.3867709e-07 1.1713141e-08 -0.0065745301 0 953200 -0.0065745302 -0.0065745302 -3.2721778e-08 -5.4351001e-07 4.3378658e-07 1.1558097e-08 -0.0065745302 0 953300 -0.0065745303 -0.0065745303 -3.1873342e-08 -5.3064311e-07 4.2356884e-07 1.1454241e-08 -0.0065745303 0 953400 -0.0065745304 -0.0065745304 -3.1059056e-08 -5.1814001e-07 4.1363066e-07 1.133218e-08 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-1.3595841e-07 1.0760638e-07 -8.5337824e-10 -0.0065745344 0 960900 -0.0065745345 -0.0065745345 -9.6482514e-09 -1.3426435e-07 1.0624454e-07 -9.2495099e-10 -0.0065745345 0 961000 -0.0065745345 -0.0065745345 -9.5631883e-09 -1.3260825e-07 1.049133e-07 -9.9461517e-10 -0.0065745345 0 961100 -0.0065745345 -0.0065745345 -9.4799072e-09 -1.3098911e-07 1.0361183e-07 -1.0624326e-09 -0.0065745345 0 961200 -0.0065745346 -0.0065745346 -9.3983421e-09 -1.2940591e-07 1.0233929e-07 -1.1284131e-09 -0.0065745346 0 961300 -0.0065745346 -0.0065745346 -9.3184639e-09 -1.2785765e-07 1.010949e-07 -1.1926412e-09 -0.0065745346 0 961400 -0.0065745346 -0.0065745346 -9.2402008e-09 -1.2634339e-07 9.9877917e-08 -1.255131e-09 -0.0065745346 0 961500 -0.0065745347 -0.0065745347 -9.1635245e-09 -1.2486219e-07 9.8687569e-08 -1.3159476e-09 -0.0065745347 0 961600 -0.0065745347 -0.0065745347 -9.0883806e-09 -1.2341317e-07 9.7523144e-08 -1.3751135e-09 -0.0065745347 0 961700 -0.0065745347 -0.0065745347 -9.0147372e-09 -1.2199546e-07 9.6383929e-08 -1.4326827e-09 -0.0065745347 0 961800 -0.0065745348 -0.0065745348 -8.9425372e-09 -1.206082e-07 9.5269272e-08 -1.4886854e-09 -0.0065745348 0 961900 -0.0065745348 -0.0065745348 -8.8717526e-09 -1.1925058e-07 9.4178489e-08 -1.5431693e-09 -0.0065745348 0 962000 -0.0065745349 -0.0065745349 -8.8023392e-09 -1.1792179e-07 9.3110952e-08 -1.596175e-09 -0.0065745349 0 962100 -0.0065745349 -0.0065745349 -8.7342601e-09 -1.1662109e-07 9.2066041e-08 -1.64773e-09 -0.0065745349 0 962200 -0.0065745349 -0.0065745349 -8.6674742e-09 -1.153477e-07 9.1043147e-08 -1.6978686e-09 -0.0065745349 0 962300 -0.006574535 -0.006574535 -8.6019623e-09 -1.1410092e-07 9.0041683e-08 -1.7466472e-09 -0.006574535 0 962400 -0.006574535 -0.006574535 -8.5376661e-09 -1.1288003e-07 8.9061094e-08 -1.7940661e-09 -0.006574535 0 962500 -0.006574535 -0.006574535 -8.4745675e-09 -1.1168434e-07 8.810083e-08 -1.8401937e-09 -0.006574535 0 962600 -0.0065745351 -0.0065745351 -8.412638e-09 -1.1051319e-07 8.716033e-08 -1.8850514e-09 -0.0065745351 0 962700 -0.0065745351 -0.0065745351 -8.3518367e-09 -1.0936596e-07 8.6239113e-08 -1.928663e-09 -0.0065745351 0 962800 -0.0065745351 -0.0065745351 -8.2921381e-09 -1.0824198e-07 8.5336646e-08 -1.9710756e-09 -0.0065745351 0 962895 -0.0065745352 -0.0065745352 -8.2364235e-09 -1.0719523e-07 8.4496228e-08 -2.0102711e-09 -0.0065745352 0 Loop time of 42.7785 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657452970227 -0.00657453517226 -0.0065745351726 Force two-norm initial, final = 4.8455e-06 5.87042e-07 Force max component initial, final = 3.21691e-06 1.08006e-07 Final line search alpha, max atom move = 1 1.08006e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.682 | 38.682 | 38.682 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78013 | 0.78013 | 0.78013 | 0.0 | 1.82 Output | 0.0033956 | 0.0033956 | 0.0033956 | 0.0 | 0.01 Modify | 0.09251 | 0.09251 | 0.09251 | 0.0 | 0.22 Other | | 3.22 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962895 -0.0065748319 -0.0065748319 -0.00039467257 0.00094627697 -0.00094792661 -0.0011823681 -0.0065748319 0 962900 -0.006574832 -0.006574832 -0.00019150084 0.00078226725 -0.00062860062 -0.00072816915 -0.006574832 0 963000 -0.0065748322 -0.0065748322 -3.0120434e-08 1.585455e-06 -1.4734047e-06 -2.0241165e-07 -0.0065748322 0 963100 -0.0065748323 -0.0065748323 -3.0250313e-08 -5.0101425e-07 4.0290833e-07 7.3549785e-09 -0.0065748323 0 963200 -0.0065748324 -0.0065748324 -2.946159e-08 -4.9465571e-07 3.9898825e-07 7.2826964e-09 -0.0065748324 0 963300 -0.0065748325 -0.0065748325 -2.8702446e-08 -4.829743e-07 3.8961293e-07 7.2540279e-09 -0.0065748325 0 963400 -0.0065748326 -0.0065748326 -2.7974305e-08 -4.7162171e-07 3.8049257e-07 7.2062293e-09 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-7.8991232e-09 -1.0156465e-07 8.0846864e-08 -2.9795875e-09 -0.0065748373 0 972700 -0.0065748373 -0.0065748373 -7.8451172e-09 -1.0052219e-07 8.0000423e-08 -3.0135869e-09 -0.0065748373 0 972800 -0.0065748373 -0.0065748373 -7.7920769e-09 -9.9500849e-08 7.9171194e-08 -3.0465762e-09 -0.0065748373 0 972895 -0.0065748374 -0.0065748374 -7.7425449e-09 -9.8549619e-08 7.8398979e-08 -3.076994e-09 -0.0065748374 0 Loop time of 42.9094 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657483191285 -0.00657483735443 -0.00657483735478 Force two-norm initial, final = 4.82723e-06 5.9141e-07 Force max component initial, final = 3.11901e-06 1.07014e-07 Final line search alpha, max atom move = 1 1.07014e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.108 | 38.108 | 38.108 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2424 | 1.2424 | 1.2424 | 0.0 | 2.90 Output | 0.023799 | 0.023799 | 0.023799 | 0.0 | 0.06 Modify | 0.072239 | 0.072239 | 0.072239 | 0.0 | 0.17 Other | | 3.463 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972895 -0.0065751233 -0.0065751233 -0.00037953988 0.00096433125 -0.0009642844 -0.0011386665 -0.0065751233 0 972900 -0.0065751233 -0.0065751233 -0.00018415292 0.00079287508 -0.00064389219 -0.00070144167 -0.0065751233 0 973000 -0.0065751235 -0.0065751235 -2.6728062e-08 1.6726544e-06 -1.5522317e-06 -2.0060692e-07 -0.0065751235 0 973100 -0.0065751236 -0.0065751236 -2.6906865e-08 -4.4933817e-07 3.6524911e-07 3.3684618e-09 -0.0065751236 0 973200 -0.0065751237 -0.0065751237 -2.6211003e-08 -4.4433513e-07 3.6233382e-07 3.3682983e-09 -0.0065751237 0 973300 -0.0065751238 -0.0065751238 -2.5541507e-08 -4.3387101e-07 3.5384232e-07 3.4041748e-09 -0.0065751238 0 973400 -0.0065751239 -0.0065751239 -2.4899771e-08 -4.2369983e-07 3.4558003e-07 3.4204872e-09 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-0.0065751282 0 981700 -0.0065751282 -0.0065751282 -7.836421e-09 -1.0156844e-07 8.177925e-08 -3.7200721e-09 -0.0065751282 0 981800 -0.0065751282 -0.0065751282 -7.7805235e-09 -1.0043882e-07 8.0850779e-08 -3.7535266e-09 -0.0065751282 0 981900 -0.0065751283 -0.0065751283 -7.7256897e-09 -9.9333271e-08 7.994215e-08 -3.7859482e-09 -0.0065751283 0 982000 -0.0065751283 -0.0065751283 -7.6718908e-09 -9.8251141e-08 7.9052831e-08 -3.8173617e-09 -0.0065751283 0 982100 -0.0065751283 -0.0065751283 -7.6190895e-09 -9.719179e-08 7.8182298e-08 -3.8477764e-09 -0.0065751283 0 982200 -0.0065751284 -0.0065751284 -7.5672698e-09 -9.6154632e-08 7.7330058e-08 -3.8772362e-09 -0.0065751284 0 982300 -0.0065751284 -0.0065751284 -7.516404e-09 -9.5139065e-08 7.6495619e-08 -3.9057654e-09 -0.0065751284 0 982400 -0.0065751285 -0.0065751285 -7.4664552e-09 -9.4144514e-08 7.5678525e-08 -3.9333768e-09 -0.0065751285 0 982500 -0.0065751285 -0.0065751285 -7.4174042e-09 -9.3170435e-08 7.4878312e-08 -3.960089e-09 -0.0065751285 0 982600 -0.0065751285 -0.0065751285 -7.3692366e-09 -9.2216277e-08 7.4094518e-08 -3.9859508e-09 -0.0065751285 0 982700 -0.0065751286 -0.0065751286 -7.3219114e-09 -9.1281534e-08 7.3326744e-08 -4.0109443e-09 -0.0065751286 0 982800 -0.0065751286 -0.0065751286 -7.2754247e-09 -9.0365674e-08 7.2574541e-08 -4.0351408e-09 -0.0065751286 0 982895 -0.0065751286 -0.0065751286 -7.2320048e-09 -8.9512669e-08 7.1874024e-08 -4.0573691e-09 -0.0065751286 0 Loop time of 42.8862 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657512326209 -0.00657512863221 -0.00657512863257 Force two-norm initial, final = 4.79686e-06 5.93534e-07 Force max component initial, final = 3.00365e-06 1.05511e-07 Final line search alpha, max atom move = 1 1.05511e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.634 | 38.634 | 38.634 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98024 | 0.98024 | 0.98024 | 0.0 | 2.29 Output | 0.0034971 | 0.0034971 | 0.0034971 | 0.0 | 0.01 Modify | 0.068146 | 0.068146 | 0.068146 | 0.0 | 0.16 Other | | 3.2 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982895 -0.0065754019 -0.0065754019 -0.00036211836 0.00098122128 -0.00097942374 -0.0010881526 -0.0065754019 0 982900 -0.006575402 -0.006575402 -0.00017569575 0.00080215692 -0.00065872582 -0.00067051836 -0.006575402 0 983000 -0.0065754022 -0.0065754022 -2.3397822e-08 1.757301e-06 -1.6303706e-06 -1.971239e-07 -0.0065754022 0 983100 -0.0065754023 -0.0065754023 -2.3620947e-08 -3.9683667e-07 3.2614963e-07 -1.7580584e-10 -0.0065754023 0 983200 -0.0065754024 -0.0065754024 -2.301705e-08 -3.9319747e-07 3.2426206e-07 -1.1574866e-10 -0.0065754024 0 983300 -0.0065754025 -0.0065754025 -2.2436266e-08 -3.8396694e-07 3.1668528e-07 -2.7129468e-11 -0.0065754025 0 983400 -0.0065754026 -0.0065754026 -2.1879956e-08 -3.7499296e-07 3.093111e-07 4.1992853e-11 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-0.0065754071 0 992600 -0.0065754071 -0.0065754071 -6.830175e-09 -8.2588023e-08 6.6981607e-08 -4.8841089e-09 -0.0065754071 0 992700 -0.0065754071 -0.0065754071 -6.7893472e-09 -8.1762487e-08 6.6295368e-08 -4.9009226e-09 -0.0065754071 0 992800 -0.0065754072 -0.0065754072 -6.7492123e-09 -8.0953601e-08 6.5623039e-08 -4.9170752e-09 -0.0065754072 0 992895 -0.0065754072 -0.0065754072 -6.7117225e-09 -8.0200198e-08 6.4996874e-08 -4.9318432e-09 -0.0065754072 0 Loop time of 42.6893 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657540193592 -0.00657540719096 -0.00657540719131 Force two-norm initial, final = 4.75472e-06 5.93302e-07 Force max component initial, final = 2.87034e-06 1.03473e-07 Final line search alpha, max atom move = 1 1.03473e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.456 | 38.456 | 38.456 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85369 | 0.85369 | 0.85369 | 0.0 | 2.00 Output | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 0.01 Modify | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.25 Other | | 3.268 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992895 -0.0065756661 -0.0065756661 -0.00034235582 0.00099684713 -0.00099326147 -0.0010306531 -0.0065756661 0 992900 -0.0065756662 -0.0065756662 -0.00016610418 0.00081002529 -0.00067304783 -0.00063529002 -0.0065756662 0 993000 -0.0065756663 -0.0065756663 -2.0179246e-08 1.8383759e-06 -1.7070758e-06 -1.9183787e-07 -0.0065756663 0 993100 -0.0065756664 -0.0065756664 -2.0440952e-08 -3.4423517e-07 2.8612844e-07 -3.2161312e-09 -0.0065756664 0 993200 -0.0065756665 -0.0065756665 -1.9926767e-08 -3.4195003e-07 2.8527845e-07 -3.10872e-09 -0.0065756665 0 993300 -0.0065756666 -0.0065756666 -1.9432426e-08 -3.3395248e-07 2.7863522e-07 -2.9800189e-09 -0.0065756666 0 993400 -0.0065756667 -0.0065756667 -1.8959286e-08 -3.2617508e-07 2.7216745e-07 -2.8702343e-09 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-5.6455636e-09 -0.006575671 0 1002600 -0.0065756711 -0.0065756711 -6.2893244e-09 -7.2811679e-08 5.9599306e-08 -5.6556003e-09 -0.0065756711 0 1002700 -0.0065756711 -0.0065756711 -6.2546857e-09 -7.2095346e-08 5.8996425e-08 -5.6651364e-09 -0.0065756711 0 1002800 -0.0065756711 -0.0065756711 -6.2206172e-09 -7.1393421e-08 5.840574e-08 -5.6741708e-09 -0.0065756711 0 1002895 -0.0065756712 -0.0065756712 -6.1887785e-09 -7.07396e-08 5.7855578e-08 -5.6823134e-09 -0.0065756712 0 Loop time of 42.7263 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065756660694 -0.00657567116603 -0.00657567116638 Force two-norm initial, final = 4.70141e-06 5.90611e-07 Force max component initial, final = 2.7186e-06 1.01437e-07 Final line search alpha, max atom move = 1 1.01437e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.24 | 38.24 | 38.24 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0492 | 1.0492 | 1.0492 | 0.0 | 2.46 Output | 0.0032885 | 0.0032885 | 0.0032885 | 0.0 | 0.01 Modify | 0.07188 | 0.07188 | 0.07188 | 0.0 | 0.17 Other | | 3.362 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002895 -0.0065757981 -0.0065757981 -0.00014811032 0.0014280051 -0.00097879343 -0.00089354267 -0.0065757981 0 1002900 -0.0065757982 -0.0065757982 -7.1872322e-05 0.001079163 -0.00071476041 -0.0005800196 -0.0065757982 0 1003000 -0.0065757984 -0.0065757984 -1.5733924e-08 2.3598208e-06 -2.1958783e-06 -2.1114426e-07 -0.0065757984 0 1003100 -0.0065757984 -0.0065757984 -1.6329764e-08 -2.7147949e-07 2.2867397e-07 -6.1837712e-09 -0.0065757984 0 1003200 -0.0065757985 -0.0065757985 -1.5945261e-08 -2.722137e-07 2.3045194e-07 -6.0740223e-09 -0.0065757985 0 1003300 -0.0065757986 -0.0065757986 -1.5574609e-08 -2.6594866e-07 2.251621e-07 -5.9372627e-09 -0.0065757986 0 1003400 -0.0065757987 -0.0065757987 -1.521985e-08 -2.5984889e-07 2.2000508e-07 -5.8157378e-09 -0.0065757987 0 1003500 -0.0065757987 -0.0065757987 -1.4880172e-08 -2.5392881e-07 2.1499693e-07 -5.7086361e-09 -0.0065757987 0 1003600 -0.0065757988 -0.0065757988 -1.4554783e-08 -2.4818274e-07 2.1013316e-07 -5.6147744e-09 -0.0065757988 0 1003700 -0.0065757989 -0.0065757989 -1.4242948e-08 -2.4260514e-07 2.0540937e-07 -5.5330706e-09 -0.0065757989 0 1003800 -0.0065757989 -0.0065757989 -1.3943982e-08 -2.3719069e-07 2.0082126e-07 -5.4625167e-09 -0.0065757989 0 1003900 -0.006575799 -0.006575799 -1.3657219e-08 -2.3193418e-07 1.963647e-07 -5.4021748e-09 -0.006575799 0 1004000 -0.0065757991 -0.0065757991 -1.3382053e-08 -2.2683065e-07 1.9203566e-07 -5.351169e-09 -0.0065757991 0 1004100 -0.0065757991 -0.0065757991 -1.3117896e-08 -2.2187523e-07 1.8783025e-07 -5.3087177e-09 -0.0065757991 0 1004200 -0.0065757992 -0.0065757992 -1.2864204e-08 -2.1706326e-07 1.837447e-07 -5.2740574e-09 -0.0065757992 0 1004300 -0.0065757992 -0.0065757992 -1.2620447e-08 -2.1239019e-07 1.7977534e-07 -5.2464906e-09 -0.0065757992 0 1004400 -0.0065757993 -0.0065757993 -1.2386158e-08 -2.078517e-07 1.7591864e-07 -5.2254074e-09 -0.0065757993 0 1004500 -0.0065757994 -0.0065757994 -1.2160855e-08 -2.0344352e-07 1.7217115e-07 -5.2101895e-09 -0.0065757994 0 1004600 -0.0065757994 -0.0065757994 -1.1944105e-08 -1.9916156e-07 1.6852954e-07 -5.2002934e-09 -0.0065757994 0 1004700 -0.0065757995 -0.0065757995 -1.1735513e-08 -1.9500189e-07 1.6499058e-07 -5.195233e-09 -0.0065757995 0 1004800 -0.0065757995 -0.0065757995 -1.1534669e-08 -1.9096066e-07 1.6155117e-07 -5.1945197e-09 -0.0065757995 0 1004900 -0.0065757996 -0.0065757996 -1.1341229e-08 -1.8703419e-07 1.5820825e-07 -5.1977495e-09 -0.0065757996 0 1005000 -0.0065757996 -0.0065757996 -1.1154823e-08 -1.8321888e-07 1.549589e-07 -5.2044979e-09 -0.0065757996 0 1005100 -0.0065757997 -0.0065757997 -1.0975129e-08 -1.7951127e-07 1.5180028e-07 -5.2144e-09 -0.0065757997 0 1005200 -0.0065757997 -0.0065757997 -1.080185e-08 -1.7590803e-07 1.4872961e-07 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-0.006575801 0 1008000 -0.006575801 -0.006575801 -7.6811354e-09 -1.0668255e-07 8.958058e-08 -5.9414331e-09 -0.006575801 0 1008100 -0.0065758011 -0.0065758011 -7.6103473e-09 -1.0504261e-07 8.8176575e-08 -5.965011e-09 -0.0065758011 0 1008200 -0.0065758011 -0.0065758011 -7.5413951e-09 -1.0344415e-07 8.6807994e-08 -5.9880278e-09 -0.0065758011 0 1008300 -0.0065758012 -0.0065758012 -7.4741805e-09 -1.0188594e-07 8.5473839e-08 -6.0104427e-09 -0.0065758012 0 1008400 -0.0065758012 -0.0065758012 -7.408666e-09 -1.0036681e-07 8.4173079e-08 -6.0322653e-09 -0.0065758012 0 1008500 -0.0065758012 -0.0065758012 -7.3447853e-09 -9.8885618e-08 8.2904746e-08 -6.0534843e-09 -0.0065758012 0 1008600 -0.0065758013 -0.0065758013 -7.282467e-09 -9.7441233e-08 8.1667914e-08 -6.0740821e-09 -0.0065758013 0 1008700 -0.0065758013 -0.0065758013 -7.2216719e-09 -9.6032604e-08 8.0461668e-08 -6.0940797e-09 -0.0065758013 0 1008800 -0.0065758014 -0.0065758014 -7.1623414e-09 -9.4658683e-08 7.9285114e-08 -6.1134549e-09 -0.0065758014 0 1008900 -0.0065758014 -0.0065758014 -7.1044225e-09 -9.3318465e-08 7.8137402e-08 -6.1322043e-09 -0.0065758014 0 1009000 -0.0065758014 -0.0065758014 -7.0478768e-09 -9.2010984e-08 7.7017706e-08 -6.1503525e-09 -0.0065758014 0 1009100 -0.0065758015 -0.0065758015 -6.9926442e-09 -9.0735269e-08 7.5925217e-08 -6.1678801e-09 -0.0065758015 0 1009200 -0.0065758015 -0.0065758015 -6.9386881e-09 -8.9490422e-08 7.4859151e-08 -6.1847932e-09 -0.0065758015 0 1009300 -0.0065758015 -0.0065758015 -6.8859613e-09 -8.8275557e-08 7.3818772e-08 -6.2010993e-09 -0.0065758015 0 1009400 -0.0065758016 -0.0065758016 -6.8344315e-09 -8.7089801e-08 7.2803306e-08 -6.2167996e-09 -0.0065758016 0 1009500 -0.0065758016 -0.0065758016 -6.7840428e-09 -8.5932321e-08 7.1812098e-08 -6.2319054e-09 -0.0065758016 0 1009600 -0.0065758017 -0.0065758017 -6.7347709e-09 -8.4802323e-08 7.0844425e-08 -6.2464153e-09 -0.0065758017 0 1009700 -0.0065758017 -0.0065758017 -6.6865798e-09 -8.3699022e-08 6.9899622e-08 -6.2603394e-09 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0 1010700 -0.0065758021 -0.0065758021 -6.2569138e-09 -7.3978145e-08 6.157668e-08 -6.3692772e-09 -0.0065758021 0 1010800 -0.0065758021 -0.0065758021 -6.2185511e-09 -7.3123173e-08 6.0844857e-08 -6.3773367e-09 -0.0065758021 0 1010900 -0.0065758021 -0.0065758021 -6.1809236e-09 -7.2287173e-08 6.0129313e-08 -6.3849108e-09 -0.0065758021 0 1011000 -0.0065758022 -0.0065758022 -6.144023e-09 -7.1469644e-08 5.9429611e-08 -6.3920362e-09 -0.0065758022 0 1011100 -0.0065758022 -0.0065758022 -6.1078098e-09 -7.0670056e-08 5.8745318e-08 -6.3986914e-09 -0.0065758022 0 1011200 -0.0065758023 -0.0065758023 -6.0722682e-09 -6.9887918e-08 5.8076018e-08 -6.4049045e-09 -0.0065758023 0 1011300 -0.0065758023 -0.0065758023 -6.0373881e-09 -6.9122774e-08 5.7421283e-08 -6.4106735e-09 -0.0065758023 0 1011400 -0.0065758023 -0.0065758023 -6.0031456e-09 -6.8374143e-08 5.6780734e-08 -6.4160272e-09 -0.0065758023 0 1011500 -0.0065758024 -0.0065758024 -5.9695183e-09 -6.7641583e-08 5.615399e-08 -6.4209616e-09 -0.0065758024 0 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-0.0065758027 -0.0065758027 -5.663683e-09 -6.1110241e-08 5.0568638e-08 -6.4494461e-09 -0.0065758027 0 1012600 -0.0065758027 -0.0065758027 -5.6358242e-09 -6.0528414e-08 5.0071355e-08 -6.4504129e-09 -0.0065758027 0 1012700 -0.0065758028 -0.0065758028 -5.608404e-09 -5.9958215e-08 4.9584067e-08 -6.451064e-09 -0.0065758028 0 1012800 -0.0065758028 -0.0065758028 -5.581416e-09 -5.9399331e-08 4.9106498e-08 -6.4514147e-09 -0.0065758028 0 1012895 -0.0065758028 -0.0065758028 -5.5561853e-09 -5.8878616e-08 4.866159e-08 -6.4515294e-09 -0.0065758028 0 Loop time of 42.8033 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657579806393 -0.00657580283603 -0.00657580283637 Force two-norm initial, final = 5.21664e-06 5.79653e-07 Force max component initial, final = 3.76664e-06 9.94454e-08 Final line search alpha, max atom move = 1 9.94454e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.853 | 38.853 | 38.853 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9028 | 0.9028 | 0.9028 | 0.0 | 2.11 Output | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.05 Modify | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.11 Other | | 2.98 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012895 -0.0065759176 -0.0065759176 -0.00013177906 0.001421302 -0.00099089362 -0.0008257456 -0.0065759176 0 1012900 -0.0065759177 -0.0065759177 -6.3952604e-05 0.0010716864 -0.00072639155 -0.00053715266 -0.0065759177 0 1013000 -0.0065759179 -0.0065759179 -1.2993565e-08 2.4095405e-06 -2.2455065e-06 -2.0301473e-07 -0.0065759179 0 1013100 -0.0065759179 -0.0065759179 -1.3581695e-08 -2.2073279e-07 1.8879449e-07 -8.806786e-09 -0.0065759179 0 1013200 -0.006575918 -0.006575918 -1.3272875e-08 -2.2266322e-07 1.9149439e-07 -8.6497953e-09 -0.006575918 0 1013300 -0.0065759181 -0.0065759181 -1.2975142e-08 -2.17561e-07 1.8711382e-07 -8.4782498e-09 -0.0065759181 0 1013400 -0.0065759181 -0.0065759181 -1.2690427e-08 -2.1259009e-07 1.8284006e-07 -8.3212534e-09 -0.0065759181 0 1013500 -0.0065759182 -0.0065759182 -1.2418043e-08 -2.0776593e-07 1.7868984e-07 -8.1780446e-09 -0.0065759182 0 1013600 -0.0065759183 -0.0065759183 -1.2157343e-08 -2.0308385e-07 1.7465942e-07 -8.0475977e-09 -0.0065759183 0 1013700 -0.0065759183 -0.0065759183 -1.190771e-08 -1.9853935e-07 1.7074515e-07 -7.9289276e-09 -0.0065759183 0 1013800 -0.0065759184 -0.0065759184 -1.1668562e-08 -1.9412804e-07 1.6694346e-07 -7.8211139e-09 -0.0065759184 0 1013900 -0.0065759184 -0.0065759184 -1.1439363e-08 -1.8984567e-07 1.6325094e-07 -7.7233513e-09 -0.0065759184 0 1014000 -0.0065759185 -0.0065759185 -1.1219601e-08 -1.8568817e-07 1.596642e-07 -7.6348308e-09 -0.0065759185 0 1014100 -0.0065759185 -0.0065759185 -1.1008781e-08 -1.8165155e-07 1.5618003e-07 -7.5548233e-09 -0.0065759185 0 1014200 -0.0065759186 -0.0065759186 -1.080647e-08 -1.7773201e-07 1.5279529e-07 -7.4826871e-09 -0.0065759186 0 1014300 -0.0065759187 -0.0065759187 -1.0612229e-08 -1.7392586e-07 1.4950694e-07 -7.417774e-09 -0.0065759187 0 1014400 -0.0065759187 -0.0065759187 -1.0425648e-08 -1.7022948e-07 1.4631204e-07 -7.3594996e-09 -0.0065759187 0 1014500 -0.0065759188 -0.0065759188 -1.024635e-08 -1.6663944e-07 1.4320772e-07 -7.3073343e-09 -0.0065759188 0 1014600 -0.0065759188 -0.0065759188 -1.0073979e-08 -1.6315238e-07 1.4019122e-07 -7.2607758e-09 -0.0065759188 0 1014700 -0.0065759189 -0.0065759189 -9.9081952e-09 -1.5976508e-07 1.3725986e-07 -7.2193711e-09 -0.0065759189 0 1014800 -0.0065759189 -0.0065759189 -9.7486743e-09 -1.564744e-07 1.3441106e-07 -7.182679e-09 -0.0065759189 0 1014900 -0.006575919 -0.006575919 -9.5951106e-09 -1.5327732e-07 1.3164228e-07 -7.1502978e-09 -0.006575919 0 1015000 -0.006575919 -0.006575919 -9.4472315e-09 -1.501709e-07 1.2895109e-07 -7.1218816e-09 -0.006575919 0 1015100 -0.0065759191 -0.0065759191 -9.3047509e-09 -1.4715233e-07 1.2633512e-07 -7.0970488e-09 -0.0065759191 0 1015200 -0.0065759191 -0.0065759191 -9.1674235e-09 -1.4421885e-07 1.237921e-07 -7.0755197e-09 -0.0065759191 0 1015300 -0.0065759192 -0.0065759192 -9.0350105e-09 -1.4136784e-07 1.2131979e-07 -7.0569874e-09 -0.0065759192 0 1015400 -0.0065759192 -0.0065759192 -8.9072589e-09 -1.3859669e-07 1.1891608e-07 -7.041163e-09 -0.0065759192 0 1015500 -0.0065759193 -0.0065759193 -8.7839854e-09 -1.3590297e-07 1.1657885e-07 -7.0278369e-09 -0.0065759193 0 1015600 -0.0065759193 -0.0065759193 -8.664968e-09 -1.3328427e-07 1.1430609e-07 -7.0167251e-09 -0.0065759193 0 1015700 -0.0065759194 -0.0065759194 -8.5500136e-09 -1.3073825e-07 1.1209587e-07 -7.0076562e-09 -0.0065759194 0 1015800 -0.0065759194 -0.0065759194 -8.4389416e-09 -1.2826269e-07 1.0994628e-07 -7.0004085e-09 -0.0065759194 0 1015900 -0.0065759194 -0.0065759194 -8.3315807e-09 -1.2585542e-07 1.0785548e-07 -6.9948067e-09 -0.0065759194 0 1016000 -0.0065759195 -0.0065759195 -8.2277554e-09 -1.2351431e-07 1.0582172e-07 -6.9906728e-09 -0.0065759195 0 1016100 -0.0065759195 -0.0065759195 -8.1273198e-09 -1.2123735e-07 1.0384325e-07 -6.9878657e-09 -0.0065759195 0 1016200 -0.0065759196 -0.0065759196 -8.0301285e-09 -1.1902258e-07 1.0191843e-07 -6.9862374e-09 -0.0065759196 0 1016300 -0.0065759196 -0.0065759196 -7.9360373e-09 -1.1686808e-07 1.0004563e-07 -6.9856562e-09 -0.0065759196 0 1016400 -0.0065759197 -0.0065759197 -7.8449006e-09 -1.1477202e-07 9.8223279e-08 -6.9859609e-09 -0.0065759197 0 1016500 -0.0065759197 -0.0065759197 -7.7566105e-09 -1.1273262e-07 9.6449882e-08 -6.987098e-09 -0.0065759197 0 1016600 -0.0065759198 -0.0065759198 -7.6710389e-09 -1.1074813e-07 9.4723962e-08 -6.9889454e-09 -0.0065759198 0 1016700 -0.0065759198 -0.0065759198 -7.5880678e-09 -1.0881691e-07 9.3044098e-08 -6.9913928e-09 -0.0065759198 0 1016800 -0.0065759198 -0.0065759198 -7.5075912e-09 -1.0693733e-07 9.1408914e-08 -6.9943627e-09 -0.0065759198 0 1016900 -0.0065759199 -0.0065759199 -7.4295095e-09 -1.0510783e-07 8.9817076e-08 -6.9977786e-09 -0.0065759199 0 1017000 -0.0065759199 -0.0065759199 -7.3537239e-09 -1.0332689e-07 8.8267279e-08 -7.0015638e-09 -0.0065759199 0 1017100 -0.00657592 -0.00657592 -7.280139e-09 -1.0159306e-07 8.6758284e-08 -7.0056436e-09 -0.00657592 0 1017200 -0.00657592 -0.00657592 -7.2086659e-09 -9.9904904e-08 8.5288875e-08 -7.009969e-09 -0.00657592 0 1017300 -0.00657592 -0.00657592 -7.1392173e-09 -9.8261051e-08 8.3857879e-08 -7.0144793e-09 -0.00657592 0 1017400 -0.0065759201 -0.0065759201 -7.0717214e-09 -9.6660188e-08 8.2464153e-08 -7.0191292e-09 -0.0065759201 0 1017500 -0.0065759201 -0.0065759201 -7.0060941e-09 -9.5101018e-08 8.1106594e-08 -7.0238586e-09 -0.0065759201 0 1017600 -0.0065759202 -0.0065759202 -6.9422688e-09 -9.3582293e-08 7.9784125e-08 -7.0286384e-09 -0.0065759202 0 1017700 -0.0065759202 -0.0065759202 -6.8801651e-09 -9.2102802e-08 7.8495729e-08 -7.0334223e-09 -0.0065759202 0 1017800 -0.0065759202 -0.0065759202 -6.8197278e-09 -9.0661396e-08 7.7240392e-08 -7.0381791e-09 -0.0065759202 0 1017900 -0.0065759203 -0.0065759203 -6.7608867e-09 -8.9256924e-08 7.6017141e-08 -7.0428775e-09 -0.0065759203 0 1018000 -0.0065759203 -0.0065759203 -6.7035928e-09 -8.7888309e-08 7.4825024e-08 -7.0474932e-09 -0.0065759203 0 1018100 -0.0065759204 -0.0065759204 -6.6477692e-09 -8.6554471e-08 7.3663156e-08 -7.0519928e-09 -0.0065759204 0 1018200 -0.0065759204 -0.0065759204 -6.5933711e-09 -8.525439e-08 7.2530632e-08 -7.0563555e-09 -0.0065759204 0 1018300 -0.0065759204 -0.0065759204 -6.5403516e-09 -8.398708e-08 7.1426592e-08 -7.0605665e-09 -0.0065759204 0 1018400 -0.0065759205 -0.0065759205 -6.4886529e-09 -8.275157e-08 7.0350217e-08 -7.0646058e-09 -0.0065759205 0 1018500 -0.0065759205 -0.0065759205 -6.4382327e-09 -8.1546932e-08 6.9300693e-08 -7.0684598e-09 -0.0065759205 0 1018600 -0.0065759206 -0.0065759206 -6.3890383e-09 -8.0372255e-08 6.8277248e-08 -7.0721083e-09 -0.0065759206 0 1018700 -0.0065759206 -0.0065759206 -6.3410288e-09 -7.922667e-08 6.7279124e-08 -7.0755409e-09 -0.0065759206 0 1018800 -0.0065759206 -0.0065759206 -6.2941607e-09 -7.8109324e-08 6.6305591e-08 -7.0787494e-09 -0.0065759206 0 1018900 -0.0065759207 -0.0065759207 -6.2484057e-09 -7.7019409e-08 6.5355923e-08 -7.0817309e-09 -0.0065759207 0 1019000 -0.0065759207 -0.0065759207 -6.203706e-09 -7.5956116e-08 6.4429457e-08 -7.0844592e-09 -0.0065759207 0 1019100 -0.0065759207 -0.0065759207 -6.160036e-09 -7.4918674e-08 6.3525515e-08 -7.0869486e-09 -0.0065759207 0 1019200 -0.0065759208 -0.0065759208 -6.1173592e-09 -7.390634e-08 6.2643439e-08 -7.0891767e-09 -0.0065759208 0 1019300 -0.0065759208 -0.0065759208 -6.0756462e-09 -7.2918399e-08 6.1782615e-08 -7.091154e-09 -0.0065759208 0 1019400 -0.0065759209 -0.0065759209 -6.0348536e-09 -7.1954137e-08 6.0942438e-08 -7.0928624e-09 -0.0065759209 0 1019500 -0.0065759209 -0.0065759209 -5.9949558e-09 -7.1012877e-08 6.0122322e-08 -7.0943127e-09 -0.0065759209 0 1019600 -0.0065759209 -0.0065759209 -5.955934e-09 -7.0093979e-08 5.9321681e-08 -7.0955044e-09 -0.0065759209 0 1019700 -0.006575921 -0.006575921 -5.9177396e-09 -6.9196774e-08 5.8539973e-08 -7.0964177e-09 -0.006575921 0 1019800 -0.006575921 -0.006575921 -5.8803598e-09 -6.8320669e-08 5.7776664e-08 -7.0970748e-09 -0.006575921 0 1019900 -0.006575921 -0.006575921 -5.8437636e-09 -6.746505e-08 5.7031226e-08 -7.0974673e-09 -0.006575921 0 1020000 -0.0065759211 -0.0065759211 -5.8079233e-09 -6.6629355e-08 5.6303164e-08 -7.0975795e-09 -0.0065759211 0 1020100 -0.0065759211 -0.0065759211 -5.7728241e-09 -6.5813004e-08 5.5591986e-08 -7.0974545e-09 -0.0065759211 0 1020200 -0.0065759211 -0.0065759211 -5.7384357e-09 -6.5015456e-08 5.4897205e-08 -7.0970555e-09 -0.0065759211 0 1020300 -0.0065759212 -0.0065759212 -5.7047207e-09 -6.423618e-08 5.4218403e-08 -7.0963844e-09 -0.0065759212 0 1020400 -0.0065759212 -0.0065759212 -5.6716884e-09 -6.3474679e-08 5.3555087e-08 -7.0954729e-09 -0.0065759212 0 1020500 -0.0065759212 -0.0065759212 -5.639297e-09 -6.2730434e-08 5.2906844e-08 -7.0943016e-09 -0.0065759212 0 1020600 -0.0065759213 -0.0065759213 -5.607527e-09 -6.2002981e-08 5.227327e-08 -7.09287e-09 -0.0065759213 0 1020700 -0.0065759213 -0.0065759213 -5.5763744e-09 -6.1291837e-08 5.1653927e-08 -7.0912133e-09 -0.0065759213 0 1020800 -0.0065759213 -0.0065759213 -5.5458023e-09 -6.0596563e-08 5.104845e-08 -7.0892939e-09 -0.0065759213 0 1020900 -0.0065759214 -0.0065759214 -5.5158094e-09 -5.9916726e-08 5.0456441e-08 -7.0871432e-09 -0.0065759214 0 1021000 -0.0065759214 -0.0065759214 -5.4863635e-09 -5.9251881e-08 4.9877545e-08 -7.0847545e-09 -0.0065759214 0 1021100 -0.0065759215 -0.0065759215 -5.4574621e-09 -5.8601635e-08 4.9311386e-08 -7.0821378e-09 -0.0065759215 0 1021200 -0.0065759215 -0.0065759215 -5.4290807e-09 -5.7965575e-08 4.8757624e-08 -7.0792906e-09 -0.0065759215 0 1021300 -0.0065759215 -0.0065759215 -5.4012065e-09 -5.734331e-08 4.8215915e-08 -7.0762252e-09 -0.0065759215 0 1021400 -0.0065759216 -0.0065759216 -5.3738257e-09 -5.6734478e-08 4.7685937e-08 -7.0729364e-09 -0.0065759216 0 1021500 -0.0065759216 -0.0065759216 -5.3469151e-09 -5.6138695e-08 4.716738e-08 -7.0694301e-09 -0.0065759216 0 1021600 -0.0065759216 -0.0065759216 -5.3204734e-09 -5.5555626e-08 4.665993e-08 -7.065724e-09 -0.0065759216 0 1021700 -0.0065759217 -0.0065759217 -5.2944868e-09 -5.4984927e-08 4.6163273e-08 -7.0618064e-09 -0.0065759217 0 1021800 -0.0065759217 -0.0065759217 -5.2689288e-09 -5.4426231e-08 4.5677141e-08 -7.0576961e-09 -0.0065759217 0 1021900 -0.0065759217 -0.0065759217 -5.243809e-09 -5.3879267e-08 4.5201229e-08 -7.0533888e-09 -0.0065759217 0 1022000 -0.0065759218 -0.0065759218 -5.2190972e-09 -5.3343693e-08 4.4735287e-08 -7.048885e-09 -0.0065759218 0 1022100 -0.0065759218 -0.0065759218 -5.1947886e-09 -5.2819201e-08 4.4279033e-08 -7.0441975e-09 -0.0065759218 0 1022200 -0.0065759218 -0.0065759218 -5.1708761e-09 -5.2305504e-08 4.3832211e-08 -7.0393352e-09 -0.0065759218 0 1022300 -0.0065759219 -0.0065759219 -5.1473426e-09 -5.1802317e-08 4.3394579e-08 -7.03429e-09 -0.0065759219 0 1022400 -0.0065759219 -0.0065759219 -5.1241824e-09 -5.130936e-08 4.2965886e-08 -7.029074e-09 -0.0065759219 0 1022500 -0.0065759219 -0.0065759219 -5.1013725e-09 -5.0826352e-08 4.2545922e-08 -7.0236865e-09 -0.0065759219 0 1022600 -0.006575922 -0.006575922 -5.0789239e-09 -5.0353054e-08 4.2134423e-08 -7.0181404e-09 -0.006575922 0 1022700 -0.006575922 -0.006575922 -5.056814e-09 -4.9889193e-08 4.1731176e-08 -7.0124252e-09 -0.006575922 0 1022800 -0.006575922 -0.006575922 -5.0350454e-09 -4.9434543e-08 4.1335979e-08 -7.0065714e-09 -0.006575922 0 1022895 -0.006575922 -0.006575922 -5.0146582e-09 -4.9010916e-08 4.09678e-08 -7.000859e-09 -0.006575922 0 Loop time of 42.8019 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657591756864 -0.00657592204867 -0.00657592204899 Force two-norm initial, final = 5.13377e-06 5.68149e-07 Force max component initial, final = 3.74892e-06 9.49712e-08 Final line search alpha, max atom move = 1 9.49712e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.337 | 38.337 | 38.337 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0132 | 1.0132 | 1.0132 | 0.0 | 2.37 Output | 0.064581 | 0.064581 | 0.064581 | 0.0 | 0.15 Modify | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.07 Other | | 3.356 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022895 -0.0065761325 -0.0065761325 -0.00027707088 0.0010144745 -0.0010268134 -0.00081887377 -0.0065761325 0 1022900 -0.0065761325 -0.0065761325 -0.00013443061 0.0008112042 -0.00071049417 -0.00050400185 -0.0065761325 0 1023000 -0.0065761327 -0.0065761327 -1.1615991e-08 2.0290447e-06 -1.8988218e-06 -1.6507089e-07 -0.0065761327 0 1023100 -0.0065761328 -0.0065761328 -1.1936074e-08 -1.9012914e-07 1.648196e-07 -1.0498683e-08 -0.0065761328 0 1023200 -0.0065761328 -0.0065761328 -1.1662231e-08 -1.9164175e-07 1.6694049e-07 -1.0285438e-08 -0.0065761328 0 1023300 -0.0065761329 -0.0065761329 -1.1399132e-08 -1.872178e-07 1.6309455e-07 -1.0074137e-08 -0.0065761329 0 1023400 -0.0065761329 -0.0065761329 -1.1147994e-08 -1.8290879e-07 1.593433e-07 -9.8784905e-09 -0.0065761329 0 1023500 -0.006576133 -0.006576133 -1.0908169e-08 -1.7872753e-07 1.5570067e-07 -9.6976471e-09 -0.006576133 0 1023600 -0.0065761331 -0.0065761331 -1.0679037e-08 -1.7466999e-07 1.521634e-07 -9.5305224e-09 -0.0065761331 0 1023700 -0.0065761331 -0.0065761331 -1.0460028e-08 -1.7073221e-07 1.4872826e-07 -9.3761321e-09 -0.0065761331 0 1023800 -0.0065761332 -0.0065761332 -1.0250587e-08 -1.6691034e-07 1.4539212e-07 -9.2335457e-09 -0.0065761332 0 1023900 -0.0065761332 -0.0065761332 -1.005021e-08 -1.6320069e-07 1.4215196e-07 -9.1018989e-09 -0.0065761332 0 1024000 -0.0065761333 -0.0065761333 -9.8584177e-09 -1.595997e-07 1.3900484e-07 -8.9803995e-09 -0.0065761333 0 1024100 -0.0065761334 -0.0065761334 -9.6747477e-09 -1.5610388e-07 1.3594793e-07 -8.8682939e-09 -0.0065761334 0 1024200 -0.0065761334 -0.0065761334 -9.4987901e-09 -1.5270991e-07 1.3297844e-07 -8.7648999e-09 -0.0065761334 0 1024300 -0.0065761335 -0.0065761335 -9.3301312e-09 -1.4941455e-07 1.3009371e-07 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-0.0065761366 -0.0065761366 -4.6715417e-09 -4.325737e-08 3.6542973e-08 -7.3002276e-09 -0.0065761366 0 1032600 -0.0065761366 -0.0065761366 -4.6527586e-09 -4.2852719e-08 3.6185913e-08 -7.2914697e-09 -0.0065761366 0 1032700 -0.0065761367 -0.0065761367 -4.6342556e-09 -4.2456203e-08 3.5836077e-08 -7.2826401e-09 -0.0065761367 0 1032800 -0.0065761367 -0.0065761367 -4.6160196e-09 -4.2067621e-08 3.5493284e-08 -7.2737214e-09 -0.0065761367 0 1032895 -0.0065761367 -0.0065761367 -4.5989454e-09 -4.1705624e-08 3.5173975e-08 -7.2651871e-09 -0.0065761367 0 Loop time of 43.1359 on 1 procs for 10000 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657613246328 -0.00657613674178 -0.0065761367421 Force two-norm initial, final = 4.45636e-06 5.60303e-07 Force max component initial, final = 2.70837e-06 9.22783e-08 Final line search alpha, max atom move = 1 9.22783e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.806 | 38.806 | 38.806 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1787 | 1.1787 | 1.1787 | 0.0 | 2.73 Output | 0.0033033 | 0.0033033 | 0.0033033 | 0.0 | 0.01 Modify | 0.113 | 0.113 | 0.113 | 0.0 | 0.26 Other | | 3.035 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032895 -0.006576325 -0.006576325 -0.00024743381 0.0010243563 -0.0010345052 -0.0007321526 -0.006576325 0 1032900 -0.006576325 -0.006576325 -0.00012005489 0.00081276159 -0.00072216221 -0.00045076404 -0.006576325 0 1033000 -0.0065763252 -0.0065763252 -9.3872157e-09 2.0832954e-06 -1.9599378e-06 -1.5151926e-07 -0.0065763252 0 1033100 -0.0065763252 -0.0065763252 -9.711249e-09 -1.4692543e-07 1.2890421e-07 -1.1112523e-08 -0.0065763252 0 1033200 -0.0065763253 -0.0065763253 -9.5027319e-09 -1.49521e-07 1.3191909e-07 -1.0906285e-08 -0.0065763253 0 1033300 -0.0065763253 -0.0065763253 -9.3023712e-09 -1.4610839e-07 1.2890904e-07 -1.0707761e-08 -0.0065763253 0 1033400 -0.0065763254 -0.0065763254 -9.111286e-09 -1.4278053e-07 1.2596929e-07 -1.0522624e-08 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-0.0065763288 -0.0065763288 -4.2181467e-09 -3.4772208e-08 2.9553161e-08 -7.4353927e-09 -0.0065763288 0 1042600 -0.0065763289 -0.0065763289 -4.2034018e-09 -3.4457083e-08 2.9270926e-08 -7.4240478e-09 -0.0065763289 0 1042700 -0.0065763289 -0.0065763289 -4.1888596e-09 -3.4148245e-08 2.899436e-08 -7.4126936e-09 -0.0065763289 0 1042800 -0.0065763289 -0.0065763289 -4.1745226e-09 -3.3845542e-08 2.8723315e-08 -7.4013407e-09 -0.0065763289 0 1042895 -0.006576329 -0.006576329 -4.1610754e-09 -3.3563492e-08 2.8470804e-08 -7.3905388e-09 -0.006576329 0 Loop time of 42.7403 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657632495014 -0.00657632895715 -0.00657632895745 Force two-norm initial, final = 4.37013e-06 5.48593e-07 Force max component initial, final = 2.72861e-06 8.89942e-08 Final line search alpha, max atom move = 1 8.89942e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.422 | 38.422 | 38.422 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76894 | 0.76894 | 0.76894 | 0.0 | 1.80 Output | 0.0033135 | 0.0033135 | 0.0033135 | 0.0 | 0.01 Modify | 0.04761 | 0.04761 | 0.04761 | 0.0 | 0.11 Other | | 3.499 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042895 -0.006576493 -0.006576493 -0.0002153799 0.0010324962 -0.0010405557 -0.00063808024 -0.006576493 0 1042900 -0.0065764931 -0.0065764931 -0.00010450849 0.00081252212 -0.00073306724 -0.00039298036 -0.0065764931 0 1043000 -0.0065764932 -0.0065764932 -7.3923916e-09 2.1295143e-06 -2.0159271e-06 -1.3576439e-07 -0.0065764932 0 1043100 -0.0065764933 -0.0065764933 -7.7124295e-09 -1.0675354e-07 9.4703688e-08 -1.1087432e-08 -0.0065764933 0 1043200 -0.0065764933 -0.0065764933 -7.5628396e-09 -1.1033765e-07 9.8550974e-08 -1.0901843e-08 -0.0065764933 0 1043300 -0.0065764934 -0.0065764934 -7.4189735e-09 -1.0785681e-07 9.6328982e-08 -1.0729093e-08 -0.0065764934 0 1043400 -0.0065764934 -0.0065764934 -7.2819007e-09 -1.05433e-07 9.415441e-08 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1050700 -0.0065764961 -0.0065764961 -4.0123167e-09 -3.1781654e-08 2.7372204e-08 -7.6275004e-09 -0.0065764961 0 1050800 -0.0065764961 -0.0065764961 -3.9978658e-09 -3.1442615e-08 2.7063105e-08 -7.614088e-09 -0.0065764961 0 1050900 -0.0065764961 -0.0065764961 -3.9836447e-09 -3.1111047e-08 2.676085e-08 -7.6007374e-09 -0.0065764961 0 1051000 -0.0065764962 -0.0065764962 -3.9696444e-09 -3.0786755e-08 2.6465255e-08 -7.5874332e-09 -0.0065764962 0 1051100 -0.0065764962 -0.0065764962 -3.9558683e-09 -3.0469545e-08 2.6176137e-08 -7.5741965e-09 -0.0065764962 0 1051200 -0.0065764962 -0.0065764962 -3.9422977e-09 -3.0159195e-08 2.589331e-08 -7.5610073e-09 -0.0065764962 0 1051300 -0.0065764963 -0.0065764963 -3.9289325e-09 -2.9855542e-08 2.5616608e-08 -7.5478644e-09 -0.0065764963 0 1051400 -0.0065764963 -0.0065764963 -3.9157618e-09 -2.955839e-08 2.5345874e-08 -7.534769e-09 -0.0065764963 0 1051500 -0.0065764963 -0.0065764963 -3.902786e-09 -2.9267571e-08 2.5080939e-08 -7.5217259e-09 -0.0065764963 0 1051600 -0.0065764964 -0.0065764964 -3.8899955e-09 -2.8982897e-08 2.4821629e-08 -7.5087189e-09 -0.0065764964 0 1051700 -0.0065764964 -0.0065764964 -3.8773928e-09 -2.8704237e-08 2.4567819e-08 -7.4957604e-09 -0.0065764964 0 1051800 -0.0065764964 -0.0065764964 -3.8649617e-09 -2.8431391e-08 2.4319348e-08 -7.4828418e-09 -0.0065764964 0 1051900 -0.0065764964 -0.0065764964 -3.8527018e-09 -2.8164227e-08 2.4076079e-08 -7.4699574e-09 -0.0065764964 0 1052000 -0.0065764965 -0.0065764965 -3.8406045e-09 -2.790257e-08 2.3837875e-08 -7.4571186e-09 -0.0065764965 0 1052100 -0.0065764965 -0.0065764965 -3.8286784e-09 -2.7646299e-08 2.3604581e-08 -7.4443175e-09 -0.0065764965 0 1052200 -0.0065764965 -0.0065764965 -3.8168917e-09 -2.7395245e-08 2.3376101e-08 -7.4315317e-09 -0.0065764965 0 1052300 -0.0065764966 -0.0065764966 -3.8052745e-09 -2.7149293e-08 2.3152272e-08 -7.4188022e-09 -0.0065764966 0 1052400 -0.0065764966 -0.0065764966 -3.7938045e-09 -2.6908292e-08 2.2932985e-08 -7.4061065e-09 -0.0065764966 0 1052500 -0.0065764966 -0.0065764966 -3.7824758e-09 -2.6672117e-08 2.2718135e-08 -7.3934462e-09 -0.0065764966 0 1052600 -0.0065764966 -0.0065764966 -3.7712803e-09 -2.6440635e-08 2.2507598e-08 -7.3808034e-09 -0.0065764966 0 1052700 -0.0065764967 -0.0065764967 -3.7602353e-09 -2.6213741e-08 2.2301239e-08 -7.3682047e-09 -0.0065764967 0 1052800 -0.0065764967 -0.0065764967 -3.7493209e-09 -2.5991294e-08 2.2098978e-08 -7.3556468e-09 -0.0065764967 0 1052895 -0.0065764967 -0.0065764967 -3.7390582e-09 -2.578399e-08 2.1910523e-08 -7.3437073e-09 -0.0065764967 0 Loop time of 43.1016 on 1 procs for 10000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657649303734 -0.00657649673141 -0.00657649673169 Force two-norm initial, final = 4.28062e-06 5.3364e-07 Force max component initial, final = 2.74453e-06 8.50869e-08 Final line search alpha, max atom move = 1 8.50869e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.331 | 38.331 | 38.331 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98965 | 0.98965 | 0.98965 | 0.0 | 2.30 Output | 0.023502 | 0.023502 | 0.023502 | 0.0 | 0.05 Modify | 0.068024 | 0.068024 | 0.068024 | 0.0 | 0.16 Other | | 3.69 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052895 -0.0065766348 -0.0065766348 -0.00018092495 0.001038754 -0.0010448597 -0.00053666909 -0.0065766348 0 1052900 -0.0065766348 -0.0065766348 -8.7799107e-05 0.00081038214 -0.0007431243 -0.00033065516 -0.0065766348 0 1053000 -0.006576635 -0.006576635 -5.7100656e-09 2.1656049e-06 -2.0648472e-06 -1.1788787e-07 -0.006576635 0 1053100 -0.006576635 -0.006576635 -6.0158336e-09 -7.1348635e-08 6.3841206e-08 -1.0540071e-08 -0.006576635 0 1053200 -0.006576635 -0.006576635 -5.9159934e-09 -7.5786497e-08 6.8421983e-08 -1.0383467e-08 -0.006576635 0 1053300 -0.0065766351 -0.0065766351 -5.8198044e-09 -7.4119529e-08 6.6904557e-08 -1.0244441e-08 -0.0065766351 0 1053400 -0.0065766351 -0.0065766351 -5.7282452e-09 -7.2485388e-08 6.5414124e-08 -1.0113471e-08 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-0.0065766378 -0.0065766378 -3.4543237e-09 -2.0867111e-08 1.7803064e-08 -7.2989241e-09 -0.0065766378 0 1061700 -0.0065766378 -0.0065766378 -3.4451803e-09 -2.0677476e-08 1.7627542e-08 -7.2856068e-09 -0.0065766378 0 1061800 -0.0065766378 -0.0065766378 -3.4361617e-09 -2.0491794e-08 1.7455675e-08 -7.2723661e-09 -0.0065766378 0 1061900 -0.0065766379 -0.0065766379 -3.4272372e-09 -2.0309911e-08 1.7287381e-08 -7.2591814e-09 -0.0065766379 0 1062000 -0.0065766379 -0.0065766379 -3.4184171e-09 -2.0131746e-08 1.7122556e-08 -7.2460614e-09 -0.0065766379 0 1062100 -0.0065766379 -0.0065766379 -3.4097024e-09 -1.9957202e-08 1.6961095e-08 -7.2330012e-09 -0.0065766379 0 1062200 -0.0065766379 -0.0065766379 -3.4010819e-09 -1.9786171e-08 1.6802933e-08 -7.2200071e-09 -0.0065766379 0 1062300 -0.006576638 -0.006576638 -3.3925599e-09 -1.961857e-08 1.6647957e-08 -7.2070673e-09 -0.006576638 0 1062400 -0.006576638 -0.006576638 -3.3841291e-09 -1.945431e-08 1.6496116e-08 -7.1941935e-09 -0.006576638 0 1062500 -0.006576638 -0.006576638 -3.3757865e-09 -1.9293294e-08 1.6347298e-08 -7.1813637e-09 -0.006576638 0 1062600 -0.006576638 -0.006576638 -3.3675262e-09 -1.9135426e-08 1.6201431e-08 -7.1685833e-09 -0.006576638 0 1062700 -0.0065766381 -0.0065766381 -3.3593613e-09 -1.8980666e-08 1.6058454e-08 -7.1558716e-09 -0.0065766381 0 1062800 -0.0065766381 -0.0065766381 -3.3512801e-09 -1.8828896e-08 1.5918275e-08 -7.1432191e-09 -0.0065766381 0 1062895 -0.0065766381 -0.0065766381 -3.3436788e-09 -1.8687428e-08 1.5787628e-08 -7.131236e-09 -0.0065766381 0 Loop time of 42.9627 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657663476636 -0.00657663812405 -0.00657663812432 Force two-norm initial, final = 4.19122e-06 5.15715e-07 Force max component initial, final = 2.75585e-06 8.05222e-08 Final line search alpha, max atom move = 1 8.05222e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.376 | 38.376 | 38.376 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0431 | 1.0431 | 1.0431 | 0.0 | 2.43 Output | 0.04401 | 0.04401 | 0.04401 | 0.0 | 0.10 Modify | 0.027139 | 0.027139 | 0.027139 | 0.0 | 0.06 Other | | 3.473 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062895 -0.0065767482 -0.0065767482 -0.00014410946 0.0010430204 -0.0010473468 -0.000428002 -0.0065767482 0 1062900 -0.0065767483 -0.0065767483 -6.9946291e-05 0.00080626659 -0.00075226943 -0.00026383604 -0.0065767483 0 1063000 -0.0065767484 -0.0065767484 -4.3596113e-09 2.1903426e-06 -2.1054439e-06 -9.7977477e-08 -0.0065767484 0 1063100 -0.0065767484 -0.0065767484 -4.6405037e-09 -4.1671469e-08 3.7333521e-08 -9.5835638e-09 -0.0065767484 0 1063200 -0.0065767485 -0.0065767485 -4.5804111e-09 -4.6805621e-08 4.2524907e-08 -9.4605193e-09 -0.0065767485 0 1063300 -0.0065767485 -0.0065767485 -4.5222768e-09 -4.5813195e-08 4.1605754e-08 -9.3593894e-09 -0.0065767485 0 1063400 -0.0065767486 -0.0065767486 -4.4669632e-09 -4.4833533e-08 4.0696303e-08 -9.2636603e-09 -0.0065767486 0 1063500 -0.0065767486 -0.0065767486 -4.4143214e-09 -4.3882907e-08 3.9813019e-08 -9.1730758e-09 -0.0065767486 0 1063600 -0.0065767486 -0.0065767486 -4.36418e-09 -4.2960411e-08 3.8955161e-08 -9.0872901e-09 -0.0065767486 0 1063700 -0.0065767487 -0.0065767487 -4.3164018e-09 -4.206514e-08 3.8121936e-08 -9.0060014e-09 -0.0065767487 0 1063800 -0.0065767487 -0.0065767487 -4.2708463e-09 -4.1196212e-08 3.7312597e-08 -8.9289242e-09 -0.0065767487 0 1063900 -0.0065767487 -0.0065767487 -4.2273916e-09 -4.0352786e-08 3.6526402e-08 -8.8557913e-09 -0.0065767487 0 1064000 -0.0065767488 -0.0065767488 -4.1858939e-09 -3.9534012e-08 3.5762662e-08 -8.7863316e-09 -0.0065767488 0 1064100 -0.0065767488 -0.0065767488 -4.1462564e-09 -3.8739115e-08 3.5020665e-08 -8.7203185e-09 -0.0065767488 0 1064200 -0.0065767488 -0.0065767488 -4.1083692e-09 -3.7967338e-08 3.4299764e-08 -8.6575334e-09 -0.0065767488 0 1064300 -0.0065767489 -0.0065767489 -4.0721344e-09 -3.7217915e-08 3.3599302e-08 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1071600 -0.0065767509 -0.0065767509 -3.059238e-09 -1.3802757e-08 1.1550757e-08 -6.9257137e-09 -0.0065767509 0 1071700 -0.0065767509 -0.0065767509 -3.0527804e-09 -1.3687343e-08 1.1442177e-08 -6.9131751e-09 -0.0065767509 0 1071800 -0.006576751 -0.006576751 -3.0463976e-09 -1.3574293e-08 1.1335833e-08 -6.9007335e-09 -0.006576751 0 1071900 -0.006576751 -0.006576751 -3.0400581e-09 -1.3463524e-08 1.123167e-08 -6.8883204e-09 -0.006576751 0 1072000 -0.006576751 -0.006576751 -3.0337937e-09 -1.3354973e-08 1.112962e-08 -6.8760282e-09 -0.006576751 0 1072100 -0.006576751 -0.006576751 -3.0275729e-09 -1.3248601e-08 1.1029629e-08 -6.8637465e-09 -0.006576751 0 1072200 -0.0065767511 -0.0065767511 -3.0214188e-09 -1.3144319e-08 1.0931652e-08 -6.8515895e-09 -0.0065767511 0 1072300 -0.0065767511 -0.0065767511 -3.0153029e-09 -1.3042096e-08 1.0835631e-08 -6.8394434e-09 -0.0065767511 0 1072400 -0.0065767511 -0.0065767511 -3.0092605e-09 -1.2941878e-08 1.0741506e-08 -6.8274091e-09 -0.0065767511 0 1072500 -0.0065767511 -0.0065767511 -3.003242e-09 -1.2843587e-08 1.0649251e-08 -6.8153898e-09 -0.0065767511 0 1072600 -0.0065767512 -0.0065767512 -2.9972821e-09 -1.2747198e-08 1.0558791e-08 -6.8034397e-09 -0.0065767512 0 1072700 -0.0065767512 -0.0065767512 -2.9913855e-09 -1.2652668e-08 1.0470081e-08 -6.7915695e-09 -0.0065767512 0 1072800 -0.0065767512 -0.0065767512 -2.9855021e-09 -1.2559907e-08 1.0383114e-08 -6.7797135e-09 -0.0065767512 0 1072895 -0.0065767512 -0.0065767512 -2.9799799e-09 -1.2473423e-08 1.0302021e-08 -6.7685379e-09 -0.0065767512 0 Loop time of 42.8518 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657674822276 -0.00657675123282 -0.00657675123307 Force two-norm initial, final = 4.10577e-06 4.95023e-07 Force max component initial, final = 2.76238e-06 7.52689e-08 Final line search alpha, max atom move = 1 7.52689e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.373 | 38.373 | 38.373 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0669 | 1.0669 | 1.0669 | 0.0 | 2.49 Output | 0.0032203 | 0.0032203 | 0.0032203 | 0.0 | 0.01 Modify | 0.051786 | 0.051786 | 0.051786 | 0.0 | 0.12 Other | | 3.356 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072895 -0.0065768315 -0.0065768315 -0.00010499435 0.0010451973 -0.0010479601 -0.00031222025 -0.0065768315 0 1072900 -0.0065768316 -0.0065768316 -5.0979462e-05 0.00080011297 -0.00076044481 -0.00019260655 -0.0065768316 0 1073000 -0.0065768317 -0.0065768317 -3.3406064e-09 2.2027004e-06 -2.1365609e-06 -7.6161371e-08 -0.0065768317 0 1073100 -0.0065768317 -0.0065768317 -3.5861925e-09 -1.8526202e-08 1.6127403e-08 -8.3597789e-09 -0.0065768317 0 1073200 -0.0065768318 -0.0065768318 -3.5554323e-09 -2.4179254e-08 2.1783373e-08 -8.2704156e-09 -0.0065768318 0 1073300 -0.0065768318 -0.0065768318 -3.5253495e-09 -2.3703262e-08 2.1334104e-08 -8.2068908e-09 -0.0065768318 0 1073400 -0.0065768318 -0.0065768318 -3.4967234e-09 -2.3224703e-08 2.0881001e-08 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1080700 -0.0065768337 -0.0065768337 -2.7484783e-09 -8.5540443e-09 6.824942e-09 -6.5163326e-09 -0.0065768337 0 1080800 -0.0065768337 -0.0065768337 -2.7436804e-09 -8.4841781e-09 6.7579936e-09 -6.5048568e-09 -0.0065768337 0 1080900 -0.0065768338 -0.0065768338 -2.7389182e-09 -8.4157796e-09 6.6924726e-09 -6.4934476e-09 -0.0065768338 0 1081000 -0.0065768338 -0.0065768338 -2.7341892e-09 -8.3487984e-09 6.6283427e-09 -6.4821118e-09 -0.0065768338 0 1081100 -0.0065768338 -0.0065768338 -2.7294967e-09 -8.2832054e-09 6.5655556e-09 -6.4708404e-09 -0.0065768338 0 1081200 -0.0065768338 -0.0065768338 -2.7248375e-09 -8.2189583e-09 6.5040906e-09 -6.4596447e-09 -0.0065768338 0 1081300 -0.0065768339 -0.0065768339 -2.7202083e-09 -8.1560209e-09 6.443902e-09 -6.448506e-09 -0.0065768339 0 1081400 -0.0065768339 -0.0065768339 -2.715607e-09 -8.0943657e-09 6.3849712e-09 -6.4374265e-09 -0.0065768339 0 1081500 -0.0065768339 -0.0065768339 -2.7110408e-09 -8.0339528e-09 6.3272486e-09 -6.4264182e-09 -0.0065768339 0 1081600 -0.0065768339 -0.0065768339 -2.7065068e-09 -7.9747502e-09 6.2706933e-09 -6.4154636e-09 -0.0065768339 0 1081700 -0.0065768339 -0.0065768339 -2.7019964e-09 -7.9167135e-09 6.2152989e-09 -6.4045745e-09 -0.0065768339 0 1081800 -0.006576834 -0.006576834 -2.6975189e-09 -7.8598313e-09 6.161018e-09 -6.3937435e-09 -0.006576834 0 1081900 -0.006576834 -0.006576834 -2.6930722e-09 -7.8040649e-09 6.107819e-09 -6.3829705e-09 -0.006576834 0 1082000 -0.006576834 -0.006576834 -2.6886376e-09 -7.7493707e-09 6.0556989e-09 -6.3722409e-09 -0.006576834 0 1082100 -0.006576834 -0.006576834 -2.684246e-09 -7.6957454e-09 6.0045893e-09 -6.3615818e-09 -0.006576834 0 1082200 -0.0065768341 -0.0065768341 -2.6798656e-09 -7.643135e-09 5.9544953e-09 -6.3509573e-09 -0.0065768341 0 1082300 -0.0065768341 -0.0065768341 -2.6755186e-09 -7.5915353e-09 5.9053831e-09 -6.3404036e-09 -0.0065768341 0 1082400 -0.0065768341 -0.0065768341 -2.6711984e-09 -7.5409146e-09 5.8572156e-09 -6.3298963e-09 -0.0065768341 0 1082500 -0.0065768341 -0.0065768341 -2.6668915e-09 -7.4912322e-09 5.8099888e-09 -6.319431e-09 -0.0065768341 0 1082600 -0.0065768341 -0.0065768341 -2.6626158e-09 -7.4424797e-09 5.7636555e-09 -6.3090231e-09 -0.0065768341 0 1082700 -0.0065768342 -0.0065768342 -2.658368e-09 -7.3946291e-09 5.7181888e-09 -6.2986637e-09 -0.0065768342 0 1082800 -0.0065768342 -0.0065768342 -2.6541285e-09 -7.3476503e-09 5.6736125e-09 -6.2883478e-09 -0.0065768342 0 1082895 -0.0065768342 -0.0065768342 -2.6501259e-09 -7.3038153e-09 5.6320305e-09 -6.2785927e-09 -0.0065768342 0 Loop time of 42.8754 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.006576831548 -0.00657683421097 -0.0065768342112 Force two-norm initial, final = 4.02872e-06 4.71787e-07 Force max component initial, final = 2.76397e-06 7.03998e-08 Final line search alpha, max atom move = 1 7.03998e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.629 | 38.629 | 38.629 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0628 | 1.0628 | 1.0628 | 0.0 | 2.48 Output | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.06 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.25 Other | | 3.052 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082895 -0.006576883 -0.006576883 -6.3661076e-05 0.0010451951 -0.0010466543 -0.000189524 -0.006576883 0 1082900 -0.006576883 -0.006576883 -3.0937908e-05 0.00079186993 -0.00076759705 -0.0001170866 -0.006576883 0 1083000 -0.0065768831 -0.0065768831 -2.6365727e-09 2.2017963e-06 -2.1570896e-06 -5.2616408e-08 -0.0065768831 0 1083100 -0.0065768831 -0.0065768831 -2.8370375e-09 -2.6103335e-09 1.1452879e-09 -7.046067e-09 -0.0065768831 0 1083200 -0.0065768832 -0.0065768832 -2.8251193e-09 -8.5871513e-09 7.0968644e-09 -6.9850709e-09 -0.0065768832 0 1083300 -0.0065768832 -0.0065768832 -2.8131092e-09 -8.4527461e-09 6.9670749e-09 -6.9536563e-09 -0.0065768832 0 1083400 -0.0065768832 -0.0065768832 -2.8016017e-09 -8.3056744e-09 6.8243729e-09 -6.9235037e-09 -0.0065768832 0 1083500 -0.0065768832 -0.0065768832 -2.7905824e-09 -8.1628939e-09 6.685658e-09 -6.8945112e-09 -0.0065768832 0 1083600 -0.0065768833 -0.0065768833 -2.7800161e-09 -8.0242794e-09 6.5508514e-09 -6.8666204e-09 -0.0065768833 0 1083700 -0.0065768833 -0.0065768833 -2.7698731e-09 -7.8897105e-09 6.4198438e-09 -6.8397525e-09 -0.0065768833 0 1083800 -0.0065768833 -0.0065768833 -2.7601281e-09 -7.7590556e-09 6.2925212e-09 -6.8138499e-09 -0.0065768833 0 1083900 -0.0065768833 -0.0065768833 -2.7507607e-09 -7.6321861e-09 6.1687747e-09 -6.7888708e-09 -0.0065768833 0 1084000 -0.0065768834 -0.0065768834 -2.7417222e-09 -7.5089483e-09 6.0484868e-09 -6.7647049e-09 -0.0065768834 0 1084100 -0.0065768834 -0.0065768834 -2.7330252e-09 -7.3892686e-09 5.9315591e-09 -6.741366e-09 -0.0065768834 0 1084200 -0.0065768834 -0.0065768834 -2.7246361e-09 -7.2730071e-09 5.8178814e-09 -6.7187827e-09 -0.0065768834 0 1084300 -0.0065768834 -0.0065768834 -2.7165354e-09 -7.1600681e-09 5.7073699e-09 -6.6969081e-09 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-0.0065768852 -2.3662773e-09 -3.3799607e-09 2.0065629e-09 -5.7254341e-09 -0.0065768852 0 1092600 -0.0065768852 -0.0065768852 -2.3631248e-09 -3.3636186e-09 1.9911871e-09 -5.7169428e-09 -0.0065768852 0 1092700 -0.0065768852 -0.0065768852 -2.3599805e-09 -3.3475527e-09 1.9760958e-09 -5.7084845e-09 -0.0065768852 0 1092800 -0.0065768853 -0.0065768853 -2.3568481e-09 -3.3317599e-09 1.9612749e-09 -5.7000593e-09 -0.0065768853 0 1092895 -0.0065768853 -0.0065768853 -2.3538736e-09 -3.3169948e-09 1.9474548e-09 -5.6920807e-09 -0.0065768853 0 Loop time of 42.8965 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657688295674 -0.00657688528556 -0.00657688528576 Force two-norm initial, final = 3.96511e-06 4.46303e-07 Force max component initial, final = 2.76051e-06 6.60492e-08 Final line search alpha, max atom move = 1 6.60492e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.813 | 38.813 | 38.813 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92386 | 0.92386 | 0.92386 | 0.0 | 2.15 Output | 0.040029 | 0.040029 | 0.040029 | 0.0 | 0.09 Modify | 0.084463 | 0.084463 | 0.084463 | 0.0 | 0.20 Other | | 3.035 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092895 -0.0065769008 -0.0065769008 -2.0211972e-05 0.0010429337 -0.0010433955 -6.0174082e-05 -0.0065769008 0 1092900 -0.0065769008 -0.0065769008 -9.8709863e-06 0.00078149794 -0.00077367731 -3.7433581e-05 -0.0065769008 0 1093000 -0.0065769009 -0.0065769009 -2.2150928e-09 2.1869042e-06 -2.1659776e-06 -2.7571842e-08 -0.0065769009 0 1093100 -0.0065769009 -0.0065769009 -2.3616024e-09 5.4934195e-09 -6.7209366e-09 -5.85729e-09 -0.0065769009 0 1093200 -0.006576901 -0.006576901 -2.3583982e-09 -5.9688909e-10 -6.6515547e-10 -5.8131499e-09 -0.006576901 0 1093300 -0.006576901 -0.006576901 -2.3548024e-09 -6.1490774e-10 -6.4741228e-10 -5.802087e-09 -0.006576901 0 1093400 -0.006576901 -0.006576901 -2.3512638e-09 -6.1591077e-10 -6.4659404e-10 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1101500 -0.0065769025 -0.0065769025 -2.1236602e-09 -6.3288142e-10 -5.975473e-10 -5.1405517e-09 -0.0065769025 0 1101600 -0.0065769025 -0.0065769025 -2.1211239e-09 -6.3265151e-10 -5.9693733e-10 -5.1337829e-09 -0.0065769025 0 1101700 -0.0065769026 -0.0065769026 -2.118595e-09 -6.3241468e-10 -5.9632818e-10 -5.1270421e-09 -0.0065769026 0 1101800 -0.0065769026 -0.0065769026 -2.116083e-09 -6.32197e-10 -5.9573292e-10 -5.120319e-09 -0.0065769026 0 1101900 -0.0065769026 -0.0065769026 -2.1135647e-09 -6.3196155e-10 -5.9512587e-10 -5.1136066e-09 -0.0065769026 0 1102000 -0.0065769026 -0.0065769026 -2.1110439e-09 -6.3170313e-10 -5.9451206e-10 -5.1069166e-09 -0.0065769026 0 1102100 -0.0065769026 -0.0065769026 -2.1085402e-09 -6.3146762e-10 -5.9390522e-10 -5.1002478e-09 -0.0065769026 0 1102200 -0.0065769027 -0.0065769027 -2.1060351e-09 -6.3121398e-10 -5.9329958e-10 -5.0935919e-09 -0.0065769027 0 1102300 -0.0065769027 -0.0065769027 -2.1035303e-09 -6.3094903e-10 -5.9268851e-10 -5.0869535e-09 -0.0065769027 0 1102400 -0.0065769027 -0.0065769027 -2.1010377e-09 -6.3069586e-10 -5.9207617e-10 -5.0803411e-09 -0.0065769027 0 1102500 -0.0065769027 -0.0065769027 -2.0985368e-09 -6.3042006e-10 -5.9146195e-10 -5.0737283e-09 -0.0065769027 0 1102600 -0.0065769027 -0.0065769027 -2.0960544e-09 -6.301591e-10 -5.9085302e-10 -5.0671512e-09 -0.0065769027 0 1102700 -0.0065769027 -0.0065769027 -2.0935721e-09 -6.2988919e-10 -5.9024181e-10 -5.0605852e-09 -0.0065769027 0 1102800 -0.0065769028 -0.0065769028 -2.0910896e-09 -6.2959784e-10 -5.8963071e-10 -5.0540401e-09 -0.0065769028 0 1102895 -0.0065769028 -0.0065769028 -2.088745e-09 -6.293459e-10 -5.8905571e-10 -5.0478333e-09 -0.0065769028 0 Loop time of 42.9799 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657690075567 -0.00657690277646 -0.00657690277663 Force two-norm initial, final = 3.92036e-06 4.18984e-07 Force max component initial, final = 2.7519e-06 6.11566e-08 Final line search alpha, max atom move = 1 6.11566e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.572 | 38.572 | 38.572 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7487 | 0.7487 | 0.7487 | 0.0 | 1.74 Output | 0.0032337 | 0.0032337 | 0.0032337 | 0.0 | 0.01 Modify | 0.031386 | 0.031386 | 0.031386 | 0.0 | 0.07 Other | | 3.625 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102895 -0.0065768865 -0.0065768865 2.138358e-05 -0.0010392827 0.0010399643 6.3469109e-05 -0.0065768865 0 1102900 -0.0065768865 -0.0065768865 1.0316944e-05 -0.00077899017 0.00077070661 3.9234393e-05 -0.0065768865 0 1103000 -0.0065768866 -0.0065768866 -1.8159265e-09 -2.1804061e-06 2.1638491e-06 1.1109165e-08 -0.0065768866 0 1103100 -0.0065768866 -0.0065768866 -2.066826e-09 -6.6245711e-09 5.4103792e-09 -4.9862862e-09 -0.0065768866 0 1103200 -0.0065768867 -0.0065768867 -2.0646304e-09 -5.8873718e-10 -6.1598566e-10 -4.9891685e-09 -0.0065768867 0 1103300 -0.0065768867 -0.0065768867 -2.0617766e-09 -6.1378783e-10 -5.9075635e-10 -4.9807857e-09 -0.0065768867 0 1103400 -0.0065768867 -0.0065768867 -2.0589578e-09 -6.5443504e-10 -5.4991302e-10 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0 1112500 -0.0065768882 -0.0065768882 -1.8546546e-09 -1.7452722e-09 6.062665e-10 -4.4249583e-09 -0.0065768882 0 1112600 -0.0065768882 -0.0065768882 -1.8526124e-09 -1.7460379e-09 6.0802721e-10 -4.4198264e-09 -0.0065768882 0 1112700 -0.0065768882 -0.0065768882 -1.8505711e-09 -1.7467313e-09 6.09716e-10 -4.4146981e-09 -0.0065768882 0 1112800 -0.0065768882 -0.0065768882 -1.8485334e-09 -1.7473546e-09 6.1133406e-10 -4.4095796e-09 -0.0065768882 0 1112895 -0.0065768882 -0.0065768882 -1.8466011e-09 -1.7478833e-09 6.128116e-10 -4.4047317e-09 -0.0065768882 0 Loop time of 43.0256 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657688646531 -0.00657688822556 -0.00657688822571 Force two-norm initial, final = 3.90371e-06 3.91165e-07 Force max component initial, final = 2.74285e-06 5.74228e-08 Final line search alpha, max atom move = 1 5.74228e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.688 | 38.688 | 38.688 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94485 | 0.94485 | 0.94485 | 0.0 | 2.20 Output | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.06 Modify | 0.088428 | 0.088428 | 0.088428 | 0.0 | 0.21 Other | | 3.28 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112895 -0.0065768386 -0.0065768386 6.4923449e-05 -0.001044468 0.0010462826 0.00019295573 -0.0065768386 0 1112900 -0.0065768386 -0.0065768386 3.1425177e-05 -0.00079154912 0.00076686731 0.00011895733 -0.0065768386 0 1113000 -0.0065768387 -0.0065768387 -1.6762488e-09 -2.2013562e-06 2.161159e-06 3.5168478e-08 -0.0065768387 0 1113100 -0.0065768387 -0.0065768387 -1.8626024e-09 1.1021723e-09 -1.9938897e-09 -4.6960898e-09 -0.0065768387 0 1113200 -0.0065768388 -0.0065768388 -1.8553911e-09 6.9596833e-09 -7.8515017e-09 -4.6743547e-09 -0.0065768388 0 1113300 -0.0065768388 -0.0065768388 -1.8480878e-09 6.7041838e-09 -7.6009809e-09 -4.6474663e-09 -0.0065768388 0 1113400 -0.0065768388 -0.0065768388 -1.8411795e-09 6.4399499e-09 -7.3416458e-09 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1122500 -0.0065768401 -0.0065768401 -1.6241588e-09 -1.5667469e-09 5.1783501e-10 -3.8235644e-09 -0.0065768401 0 1122600 -0.0065768401 -0.0065768401 -1.6225274e-09 -1.584355e-09 5.3583657e-10 -3.8190637e-09 -0.0065768401 0 1122700 -0.0065768401 -0.0065768401 -1.6208934e-09 -1.6014879e-09 5.5338328e-10 -3.8145755e-09 -0.0065768401 0 1122800 -0.0065768401 -0.0065768401 -1.619266e-09 -1.618151e-09 5.704653e-10 -3.8101122e-09 -0.0065768401 0 1122895 -0.0065768401 -0.0065768401 -1.6177168e-09 -1.6335644e-09 5.8629569e-10 -3.8058816e-09 -0.0065768401 0 Loop time of 43.0058 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657683857651 -0.00657684012945 -0.00657684012958 Force two-norm initial, final = 3.95264e-06 3.63371e-07 Force max component initial, final = 2.75952e-06 5.37349e-08 Final line search alpha, max atom move = 1 5.37349e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.989 | 38.989 | 38.989 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1128 | 1.1128 | 1.1128 | 0.0 | 2.59 Output | 0.0032666 | 0.0032666 | 0.0032666 | 0.0 | 0.01 Modify | 0.071975 | 0.071975 | 0.071975 | 0.0 | 0.17 Other | | 2.829 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122895 -0.0065767587 -0.0065767587 0.000106545 -0.0010473982 0.0010506626 0.00031637058 -0.0065767587 0 1122900 -0.0065767587 -0.0065767587 5.160283e-05 -0.0008020224 0.00076193005 0.00019490083 -0.0065767587 0 1123000 -0.0065767588 -0.0065767588 -1.5994265e-09 -2.2082666e-06 2.1465446e-06 5.6923757e-08 -0.0065767588 0 1123100 -0.0065767588 -0.0065767588 -1.7134462e-09 1.6816038e-08 -1.6822437e-08 -5.1339396e-09 -0.0065767588 0 1123200 -0.0065767589 -0.0065767589 -1.6968925e-09 2.2281445e-08 -2.2311718e-08 -5.0604053e-09 -0.0065767589 0 1123300 -0.0065767589 -0.0065767589 -1.6811717e-09 2.1602578e-08 -2.165595e-08 -4.9901432e-09 -0.0065767589 0 1123400 -0.0065767589 -0.0065767589 -1.6665242e-09 2.0927673e-08 -2.1003728e-08 -4.9235184e-09 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2.6015435e-11 -9.2000824e-10 -3.3217293e-09 -0.00657676 0 1132600 -0.00657676 -0.00657676 -1.4040386e-09 -2.5028515e-11 -8.7046493e-10 -3.3166225e-09 -0.00657676 0 1132700 -0.0065767601 -0.0065767601 -1.4028437e-09 -7.485088e-11 -8.2211003e-10 -3.3115703e-09 -0.0065767601 0 1132800 -0.0065767601 -0.0065767601 -1.4016462e-09 -1.2347238e-10 -7.748931e-10 -3.3065733e-09 -0.0065767601 0 1132895 -0.0065767601 -0.0065767601 -1.4004995e-09 -1.6856939e-10 -7.310631e-10 -3.301866e-09 -0.0065767601 0 Loop time of 43.0973 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657675867174 -0.00657676007428 -0.00657676007439 Force two-norm initial, final = 4.02135e-06 3.36625e-07 Force max component initial, final = 2.77108e-06 4.99421e-08 Final line search alpha, max atom move = 1 4.99421e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.623 | 38.623 | 38.623 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0961 | 1.0961 | 1.0961 | 0.0 | 2.54 Output | 0.023924 | 0.023924 | 0.023924 | 0.0 | 0.06 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.25 Other | | 3.245 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132895 -0.0065766484 -0.0065766484 0.00014612123 -0.0010480581 0.0010530433 0.00043337849 -0.0065766484 0 1132900 -0.0065766485 -0.0065766485 7.0788841e-05 -0.00081037331 0.00075587762 0.00026686221 -0.0065766485 0 1133000 -0.0065766486 -0.0065766486 -1.5032072e-09 -2.2015279e-06 2.1207568e-06 7.6261411e-08 -0.0065766486 0 1133100 -0.0065766486 -0.0065766486 -1.5405624e-09 4.0054366e-08 -3.8284395e-08 -6.3916581e-09 -0.0065766486 0 1133200 -0.0065766486 -0.0065766486 -1.5131379e-09 4.4926528e-08 -4.3226904e-08 -6.2390379e-09 -0.0065766486 0 1133300 -0.0065766487 -0.0065766487 -1.4877074e-09 4.3643941e-08 -4.2006806e-08 -6.1002569e-09 -0.0065766487 0 1133400 -0.0065766487 -0.0065766487 -1.4642259e-09 4.2383488e-08 -4.0807567e-08 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-0.0065766497 -0.0065766497 -1.1911684e-09 3.0124837e-09 -3.6262023e-09 -2.9597865e-09 -0.0065766497 0 1142600 -0.0065766497 -0.0065766497 -1.1905662e-09 2.9124245e-09 -3.53152e-09 -2.952603e-09 -0.0065766497 0 1142700 -0.0065766497 -0.0065766497 -1.1899532e-09 2.8146692e-09 -3.4389966e-09 -2.9455321e-09 -0.0065766497 0 1142800 -0.0065766497 -0.0065766497 -1.1893285e-09 2.7191674e-09 -3.3485855e-09 -2.9385673e-09 -0.0065766497 0 1142895 -0.0065766498 -0.0065766498 -1.1887237e-09 2.6304707e-09 -3.2645878e-09 -2.932054e-09 -0.0065766498 0 Loop time of 42.9875 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657664843929 -0.00657664974995 -0.00657664975005 Force two-norm initial, final = 4.10439e-06 3.12037e-07 Force max component initial, final = 2.77737e-06 4.69818e-08 Final line search alpha, max atom move = 1 4.69818e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.658 | 38.658 | 38.658 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99426 | 0.99426 | 0.99426 | 0.0 | 2.31 Output | 0.003304 | 0.003304 | 0.003304 | 0.0 | 0.01 Modify | 0.084325 | 0.084325 | 0.084325 | 0.0 | 0.20 Other | | 3.248 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142895 -0.0065765097 -0.0065765097 0.00018354264 -0.0010464879 0.0010534203 0.00054369547 -0.0065765097 0 1142900 -0.0065765097 -0.0065765097 8.8930548e-05 -0.0008166106 0.00074873171 0.00033467054 -0.0065765097 0 1143000 -0.0065765098 -0.0065765098 -1.311792e-09 -2.1817609e-06 2.084699e-06 9.312657e-08 -0.0065765098 0 1143100 -0.0065765098 -0.0065765098 -1.2713697e-09 7.0258483e-08 -6.5555686e-08 -8.5169061e-09 -0.0065765098 0 1143200 -0.0065765099 -0.0065765099 -1.2340637e-09 7.4350609e-08 -6.9794049e-08 -8.2587515e-09 -0.0065765099 0 1143300 -0.0065765099 -0.0065765099 -1.2000027e-09 7.2297799e-08 -6.7871037e-08 -8.0267702e-09 -0.0065765099 0 1143400 -0.0065765099 -0.0065765099 -1.1688842e-09 7.0290408e-08 -6.5990556e-08 -7.8065042e-09 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-0.0065765109 -9.7453913e-10 7.3286294e-09 -7.4849908e-09 -2.7672559e-09 -0.0065765109 0 1152600 -0.0065765109 -0.0065765109 -9.748064e-10 7.1652839e-09 -7.3333434e-09 -2.7563598e-09 -0.0065765109 0 1152700 -0.0065765109 -0.0065765109 -9.7505626e-10 7.0056149e-09 -7.1851039e-09 -2.7456798e-09 -0.0065765109 0 1152800 -0.0065765109 -0.0065765109 -9.7527535e-10 6.8495307e-09 -7.0401608e-09 -2.735196e-09 -0.0065765109 0 1152895 -0.0065765109 -0.0065765109 -9.7545466e-10 6.7044873e-09 -6.9054463e-09 -2.725405e-09 -0.0065765109 0 Loop time of 43.1179 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657650965609 -0.00657651093231 -0.0065765109324 Force two-norm initial, final = 4.19676e-06 2.90749e-07 Force max component initial, final = 2.77839e-06 4.40776e-08 Final line search alpha, max atom move = 1 4.40776e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.825 | 38.825 | 38.825 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91624 | 0.91624 | 0.91624 | 0.0 | 2.12 Output | 0.044238 | 0.044238 | 0.044238 | 0.0 | 0.10 Modify | 0.08451 | 0.08451 | 0.08451 | 0.0 | 0.20 Other | | 3.248 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152895 -0.0065763442 -0.0065763442 0.00021871855 -0.0010427486 0.0010518121 0.00064709213 -0.0065763442 0 1152900 -0.0065763442 -0.0065763442 0.00010598434 -0.00082076278 0.00074052716 0.00039818864 -0.0065763442 0 1153000 -0.0065763443 -0.0065763443 -9.6159646e-10 -2.1497598e-06 2.0393603e-06 1.075147e-07 -0.0065763443 0 1153100 -0.0065763444 -0.0065763444 -8.4509607e-10 1.0676002e-07 -9.7774658e-08 -1.1520646e-08 -0.0065763444 0 1153200 -0.0065763444 -0.0065763444 -8.0101687e-10 1.0990241e-07 -1.0117346e-07 -1.1131996e-08 -0.0065763444 0 1153300 -0.0065763444 -0.0065763444 -7.6148611e-10 1.0692917e-07 -9.8430186e-08 -1.0783442e-08 -0.0065763444 0 1153400 -0.0065763444 -0.0065763444 -7.2586662e-10 1.0402932e-07 -9.575481e-08 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1161600 -0.0065763454 -0.0065763454 -7.318783e-10 1.5301247e-08 -1.4570346e-08 -2.9265359e-09 -0.0065763454 0 1161700 -0.0065763454 -0.0065763454 -7.3396692e-10 1.5006698e-08 -1.4301732e-08 -2.9068666e-09 -0.0065763454 0 1161800 -0.0065763454 -0.0065763454 -7.3598505e-10 1.4718993e-08 -1.4039331e-08 -2.8876171e-09 -0.0065763454 0 1161900 -0.0065763454 -0.0065763454 -7.3794656e-10 1.4437916e-08 -1.3782962e-08 -2.8687934e-09 -0.0065763454 0 1162000 -0.0065763454 -0.0065763454 -7.3982928e-10 1.4163316e-08 -1.3532458e-08 -2.8503452e-09 -0.0065763454 0 1162100 -0.0065763454 -0.0065763454 -7.4166814e-10 1.3894963e-08 -1.3287657e-08 -2.8323099e-09 -0.0065763454 0 1162200 -0.0065763454 -0.0065763454 -7.4344186e-10 1.3632734e-08 -1.3048406e-08 -2.8146536e-09 -0.0065763454 0 1162300 -0.0065763454 -0.0065763454 -7.4514891e-10 1.3376449e-08 -1.2814547e-08 -2.7973489e-09 -0.0065763454 0 1162400 -0.0065763454 -0.0065763454 -7.4679735e-10 1.3125938e-08 -1.2585929e-08 -2.7804019e-09 -0.0065763454 0 1162500 -0.0065763454 -0.0065763454 -7.4840109e-10 1.288104e-08 -1.236243e-08 -2.7638128e-09 -0.0065763454 0 1162600 -0.0065763454 -0.0065763454 -7.4993899e-10 1.2641617e-08 -1.2143895e-08 -2.7475392e-09 -0.0065763454 0 1162700 -0.0065763455 -0.0065763455 -7.5142125e-10 1.2407512e-08 -1.1930179e-08 -2.731596e-09 -0.0065763455 0 1162800 -0.0065763455 -0.0065763455 -7.5285366e-10 1.2178581e-08 -1.1721167e-08 -2.715975e-09 -0.0065763455 0 1162895 -0.0065763455 -0.0065763455 -7.5416051e-10 1.1965768e-08 -1.1526846e-08 -2.7014032e-09 -0.0065763455 0 Loop time of 43.0625 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657634416867 -0.00657634546493 -0.00657634546501 Force two-norm initial, final = 4.29393e-06 2.7388e-07 Force max component initial, final = 2.77418e-06 4.10411e-08 Final line search alpha, max atom move = 1 4.10411e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.407 | 38.407 | 38.407 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0796 | 1.0796 | 1.0796 | 0.0 | 2.51 Output | 0.019653 | 0.019653 | 0.019653 | 0.0 | 0.05 Modify | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.22 Other | | 3.463 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162895 -0.0065761539 -0.0065761539 0.00025157728 -0.0010369147 0.0010482528 0.00074339376 -0.0065761539 0 1162900 -0.0065761539 -0.0065761539 0.00012191575 -0.00082287259 0.00073130677 0.00045731307 -0.0065761539 0 1163000 -0.0065761541 -0.0065761541 -4.0254172e-10 -2.1064555e-06 1.985782e-06 1.1946584e-07 -0.0065761541 0 1163100 -0.0065761541 -0.0065761541 -2.1410504e-10 1.4879998e-07 -1.3406073e-07 -1.5381573e-08 -0.0065761541 0 1163200 -0.0065761541 -0.0065761541 -1.6811944e-10 1.5084238e-07 -1.3650708e-07 -1.4839654e-08 -0.0065761541 0 1163300 -0.0065761541 -0.0065761541 -1.279154e-10 1.4681707e-07 -1.328478e-07 -1.4353013e-08 -0.0065761541 0 1163400 -0.0065761542 -0.0065761542 -9.2513536e-11 1.4289724e-07 -1.2928487e-07 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-1.0577692e-08 -0.0065761544 0 1164400 -0.0065761544 -0.0065761544 7.0178442e-11 1.0965123e-07 -9.9153512e-08 -1.028718e-08 -0.0065761544 0 1164500 -0.0065761544 -0.0065761544 7.3019968e-11 1.0684909e-07 -9.6620797e-08 -1.0009237e-08 -0.0065761544 0 1164600 -0.0065761544 -0.0065761544 7.4220196e-11 1.041301e-07 -9.4164213e-08 -9.7432276e-09 -0.0065761544 0 1164700 -0.0065761544 -0.0065761544 7.3934337e-11 1.0149158e-07 -9.1781247e-08 -9.4885304e-09 -0.0065761544 0 1164800 -0.0065761545 -0.0065761545 7.2306696e-11 9.8930986e-08 -8.9469511e-08 -9.2445552e-09 -0.0065761545 0 1164900 -0.0065761545 -0.0065761545 6.9464308e-11 9.6445826e-08 -8.722667e-08 -9.0107634e-09 -0.0065761545 0 1165000 -0.0065761545 -0.0065761545 6.5525017e-11 9.403371e-08 -8.505049e-08 -8.7866457e-09 -0.0065761545 0 1165100 -0.0065761545 -0.0065761545 6.0616351e-11 9.1692311e-08 -8.2938786e-08 -8.5716762e-09 -0.0065761545 0 1165200 -0.0065761545 -0.0065761545 5.4826293e-11 8.9419393e-08 -8.0889485e-08 -8.3654285e-09 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-0.0065761546 0 1166200 -0.0065761547 -0.0065761547 -3.3819991e-11 7.0012944e-08 -6.3416485e-08 -6.6979188e-09 -0.0065761547 0 1166300 -0.0065761547 -0.0065761547 -4.442118e-11 6.8364732e-08 -6.1934353e-08 -6.563643e-09 -0.0065761547 0 1166400 -0.0065761547 -0.0065761547 -5.5150667e-11 6.6763193e-08 -6.0494445e-08 -6.4342e-09 -0.0065761547 0 1166500 -0.0065761547 -0.0065761547 -6.5982351e-11 6.5206879e-08 -5.9095433e-08 -6.3093926e-09 -0.0065761547 0 1166600 -0.0065761547 -0.0065761547 -7.6878661e-11 6.3694386e-08 -5.7736033e-08 -6.188989e-09 -0.0065761547 0 1166700 -0.0065761547 -0.0065761547 -8.7819589e-11 6.2224347e-08 -5.6414995e-08 -6.0728107e-09 -0.0065761547 0 1166800 -0.0065761547 -0.0065761547 -9.8779694e-11 6.0795444e-08 -5.513111e-08 -5.9606731e-09 -0.0065761547 0 1166900 -0.0065761547 -0.0065761547 -1.097195e-10 5.9406409e-08 -5.3883205e-08 -5.8523629e-09 -0.0065761547 0 1167000 -0.0065761548 -0.0065761548 -1.2063544e-10 5.8056013e-08 -5.267018e-08 -5.747739e-09 -0.0065761548 0 1167100 -0.0065761548 -0.0065761548 -1.3150919e-10 5.6743048e-08 -5.1490924e-08 -5.6466512e-09 -0.0065761548 0 1167200 -0.0065761548 -0.0065761548 -1.4231366e-10 5.5466386e-08 -5.03444e-08 -5.5489264e-09 -0.0065761548 0 1167300 -0.0065761548 -0.0065761548 -1.5303903e-10 5.4224895e-08 -4.9229577e-08 -5.454435e-09 -0.0065761548 0 1167400 -0.0065761548 -0.0065761548 -1.6367701e-10 5.3017497e-08 -4.8145491e-08 -5.3630368e-09 -0.0065761548 0 1167500 -0.0065761548 -0.0065761548 -1.7421185e-10 5.1843151e-08 -4.7091182e-08 -5.2746044e-09 -0.0065761548 0 1167600 -0.0065761548 -0.0065761548 -1.8462556e-10 5.0700833e-08 -4.6065715e-08 -5.1889951e-09 -0.0065761548 0 1167700 -0.0065761548 -0.0065761548 -1.9491983e-10 4.958959e-08 -4.5068222e-08 -5.1061272e-09 -0.0065761548 0 1167800 -0.0065761548 -0.0065761548 -2.0507223e-10 4.8508471e-08 -4.4097831e-08 -5.0258562e-09 -0.0065761548 0 1167900 -0.0065761548 -0.0065761548 -2.1509688e-10 4.7456531e-08 -4.3153724e-08 -4.948098e-09 -0.0065761548 0 1168000 -0.0065761549 -0.0065761549 -2.2496535e-10 4.643292e-08 -4.2235075e-08 -4.8727415e-09 -0.0065761549 0 1168100 -0.0065761549 -0.0065761549 -2.3468158e-10 4.5436758e-08 -4.134112e-08 -4.7996826e-09 -0.0065761549 0 1168200 -0.0065761549 -0.0065761549 -2.4424484e-10 4.4467217e-08 -4.0471106e-08 -4.7288451e-09 -0.0065761549 0 1168300 -0.0065761549 -0.0065761549 -2.5364901e-10 4.3523506e-08 -3.9624313e-08 -4.6601401e-09 -0.0065761549 0 1168400 -0.0065761549 -0.0065761549 -2.6289033e-10 4.2604824e-08 -3.8800017e-08 -4.5934778e-09 -0.0065761549 0 1168500 -0.0065761549 -0.0065761549 -2.7196161e-10 4.171044e-08 -3.7997551e-08 -4.5287737e-09 -0.0065761549 0 1168600 -0.0065761549 -0.0065761549 -2.808651e-10 4.0839624e-08 -3.7216248e-08 -4.4659709e-09 -0.0065761549 0 1168700 -0.0065761549 -0.0065761549 -2.8959641e-10 3.9991662e-08 -3.6455474e-08 -4.4049774e-09 -0.0065761549 0 1168800 -0.0065761549 -0.0065761549 -2.9815592e-10 3.9165876e-08 -3.5714612e-08 -4.3457325e-09 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-0.0065761551 -4.7275949e-10 2.28521e-08 -2.1076474e-08 -3.1939037e-09 -0.0065761551 0 1171700 -0.0065761552 -0.0065761552 -4.7697538e-10 2.2451083e-08 -2.0716396e-08 -3.1656134e-09 -0.0065761552 0 1171800 -0.0065761552 -0.0065761552 -4.8107841e-10 2.2059269e-08 -2.0364557e-08 -3.1379473e-09 -0.0065761552 0 1171900 -0.0065761552 -0.0065761552 -4.8506577e-10 2.1676429e-08 -2.0020741e-08 -3.110886e-09 -0.0065761552 0 1172000 -0.0065761552 -0.0065761552 -4.8894462e-10 2.1302302e-08 -1.9684731e-08 -3.0844045e-09 -0.0065761552 0 1172100 -0.0065761552 -0.0065761552 -4.9271905e-10 2.0936651e-08 -1.9356311e-08 -3.0584969e-09 -0.0065761552 0 1172200 -0.0065761552 -0.0065761552 -4.9638717e-10 2.0579239e-08 -1.9035258e-08 -3.0331431e-09 -0.0065761552 0 1172300 -0.0065761552 -0.0065761552 -4.9995416e-10 2.0229847e-08 -1.8721384e-08 -3.0083258e-09 -0.0065761552 0 1172400 -0.0065761552 -0.0065761552 -5.0341737e-10 1.9888252e-08 -1.8414492e-08 -2.9840118e-09 -0.0065761552 0 1172500 -0.0065761552 -0.0065761552 -5.0678453e-10 1.9554246e-08 -1.8114384e-08 -2.9602156e-09 -0.0065761552 0 1172600 -0.0065761552 -0.0065761552 -5.100608e-10 1.9227618e-08 -1.7820887e-08 -2.9369133e-09 -0.0065761552 0 1172700 -0.0065761552 -0.0065761552 -5.1324821e-10 1.8908172e-08 -1.7533819e-08 -2.9140979e-09 -0.0065761552 0 1172800 -0.0065761552 -0.0065761552 -5.1634018e-10 1.8595707e-08 -1.7252999e-08 -2.8917282e-09 -0.0065761552 0 1172895 -0.0065761552 -0.0065761552 -5.191937e-10 1.8305171e-08 -1.6991858e-08 -2.8708945e-09 -0.0065761552 0 Loop time of 42.9919 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657615387492 -0.00657615524134 -0.00657615524141 Force two-norm initial, final = 4.39196e-06 2.62399e-07 Force max component initial, final = 2.76483e-06 3.82244e-08 Final line search alpha, max atom move = 1 3.82244e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.116 | 39.116 | 39.116 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98157 | 0.98157 | 0.98157 | 0.0 | 2.28 Output | 0.044022 | 0.044022 | 0.044022 | 0.0 | 0.10 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.30 Other | | 2.721 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172895 -0.0065759407 -0.0065759407 0.00028206583 -0.0010290705 0.0010427891 0.00083247889 -0.0065759407 0 1172900 -0.0065759408 -0.0065759408 0.00013669929 -0.0008229943 0.00072111902 0.00051197316 -0.0065759408 0 1173000 -0.0065759409 -0.0065759409 4.0165294e-10 -2.0528834e-06 1.9250298e-06 1.290586e-07 -0.0065759409 0 1173100 -0.0065759409 -0.0065759409 6.5591246e-10 1.9555205e-07 -1.7353384e-07 -2.0050477e-08 -0.0065759409 0 1173200 -0.006575941 -0.006575941 6.9757644e-10 1.9636551e-07 -1.7493752e-07 -1.9335264e-08 -0.006575941 0 1173300 -0.006575941 -0.006575941 7.3238266e-10 1.9117669e-07 -1.7028814e-07 -1.8691404e-08 -0.006575941 0 1173400 -0.006575941 -0.006575941 7.6164498e-10 1.8612897e-07 -1.6576594e-07 -1.8078096e-08 -0.006575941 0 1173500 -0.0065759411 -0.0065759411 7.8579656e-10 1.812346e-07 -1.6138383e-07 -1.7493374e-08 -0.0065759411 0 1173600 -0.0065759411 -0.0065759411 8.0531559e-10 1.7648869e-07 -1.5713712e-07 -1.6935622e-08 -0.0065759411 0 1173700 -0.0065759411 -0.0065759411 8.2058668e-10 1.7188644e-07 -1.5302129e-07 -1.6403388e-08 -0.0065759411 0 1173800 -0.0065759412 -0.0065759412 8.3198673e-10 1.674232e-07 -1.4903195e-07 -1.5895288e-08 -0.0065759412 0 1173900 -0.0065759412 -0.0065759412 8.3986008e-10 1.6309449e-07 -1.4516489e-07 -1.5410027e-08 -0.0065759412 0 1174000 -0.0065759412 -0.0065759412 8.4453898e-10 1.5889601e-07 -1.4141602e-07 -1.4946369e-08 -0.0065759412 0 1174100 -0.0065759412 -0.0065759412 8.4630091e-10 1.5482352e-07 -1.3778144e-07 -1.450318e-08 -0.0065759412 0 1174200 -0.0065759412 -0.0065759412 8.4542538e-10 1.5087299e-07 -1.3425734e-07 -1.4079376e-08 -0.0065759412 0 1174300 -0.0065759413 -0.0065759413 8.4218111e-10 1.4704053e-07 -1.3084007e-07 -1.3673915e-08 -0.0065759413 0 1174400 -0.0065759413 -0.0065759413 8.3677702e-10 1.4332232e-07 -1.2752611e-07 -1.3285879e-08 -0.0065759413 0 1174500 -0.0065759413 -0.0065759413 8.2944148e-10 1.397147e-07 -1.2431204e-07 -1.2914337e-08 -0.0065759413 0 1174600 -0.0065759413 -0.0065759413 8.203686e-10 1.3621415e-07 -1.2119459e-07 -1.2558456e-08 -0.0065759413 0 1174700 -0.0065759414 -0.0065759414 8.0974234e-10 1.3281724e-07 -1.1817058e-07 -1.221743e-08 -0.0065759414 0 1174800 -0.0065759414 -0.0065759414 7.9772774e-10 1.2952065e-07 -1.1523696e-07 -1.1890508e-08 -0.0065759414 0 1174900 -0.0065759414 -0.0065759414 7.8448165e-10 1.2632118e-07 -1.1239077e-07 -1.1576973e-08 -0.0065759414 0 1175000 -0.0065759414 -0.0065759414 7.701484e-10 1.2321577e-07 -1.0962915e-07 -1.1276171e-08 -0.0065759414 0 1175100 -0.0065759414 -0.0065759414 7.5485339e-10 1.2020137e-07 -1.0694936e-07 -1.0987448e-08 -0.0065759414 0 1175200 -0.0065759414 -0.0065759414 7.3872235e-10 1.1727513e-07 -1.0434875e-07 -1.0710219e-08 -0.0065759414 0 1175300 -0.0065759415 -0.0065759415 7.2186706e-10 1.1443425e-07 -1.0182472e-07 -1.0443927e-08 -0.0065759415 0 1175400 -0.0065759415 -0.0065759415 7.0437656e-10 1.1167601e-07 -9.9374841e-08 -1.018804e-08 -0.0065759415 0 1175500 -0.0065759415 -0.0065759415 6.8635928e-10 1.0899781e-07 -9.6996681e-08 -9.9420508e-09 -0.0065759415 0 1175600 -0.0065759415 -0.0065759415 6.6789589e-10 1.0639711e-07 -9.4687937e-08 -9.7054813e-09 -0.0065759415 0 1175700 -0.0065759415 -0.0065759415 6.4906398e-10 1.0387146e-07 -9.2446381e-08 -9.4778908e-09 -0.0065759415 0 1175800 -0.0065759415 -0.0065759415 6.2992833e-10 1.0141851e-07 -9.0269868e-08 -9.2588613e-09 -0.0065759415 0 1175900 -0.0065759416 -0.0065759416 6.1056073e-10 9.9035952e-08 -8.81563e-08 -9.0479697e-09 -0.0065759416 0 1176000 -0.0065759416 -0.0065759416 5.9101773e-10 9.6721599e-08 -8.6103667e-08 -8.8448789e-09 -0.0065759416 0 1176100 -0.0065759416 -0.0065759416 5.7135659e-10 9.4473285e-08 -8.4110029e-08 -8.6491863e-09 -0.0065759416 0 1176200 -0.0065759416 -0.0065759416 5.5162491e-10 9.2288964e-08 -8.2173505e-08 -8.460585e-09 -0.0065759416 0 1176300 -0.0065759416 -0.0065759416 5.3186304e-10 9.0166616e-08 -8.0292296e-08 -8.2787311e-09 -0.0065759416 0 1176400 -0.0065759416 -0.0065759416 5.121143e-10 8.8104313e-08 -7.8464627e-08 -8.1033425e-09 -0.0065759416 0 1176500 -0.0065759416 -0.0065759416 4.9241867e-10 8.6100181e-08 -7.6688821e-08 -7.9341037e-09 -0.0065759416 0 1176600 -0.0065759416 -0.0065759416 4.7280332e-10 8.4152403e-08 -7.4963228e-08 -7.7707651e-09 -0.0065759416 0 1176700 -0.0065759417 -0.0065759417 4.5330129e-10 8.2259244e-08 -7.3286273e-08 -7.6130675e-09 -0.0065759417 0 1176800 -0.0065759417 -0.0065759417 4.3392936e-10 8.0418985e-08 -7.1656441e-08 -7.4607559e-09 -0.0065759417 0 1176900 -0.0065759417 -0.0065759417 4.1473262e-10 7.8630005e-08 -7.007222e-08 -7.3135869e-09 -0.0065759417 0 1177000 -0.0065759417 -0.0065759417 3.9571244e-10 7.6890721e-08 -6.8532221e-08 -7.1713634e-09 -0.0065759417 0 1177100 -0.0065759417 -0.0065759417 3.768937e-10 7.5199572e-08 -6.7035029e-08 -7.0338618e-09 -0.0065759417 0 1177200 -0.0065759417 -0.0065759417 3.5830374e-10 7.3555108e-08 -6.5579324e-08 -6.9008725e-09 -0.0065759417 0 1177300 -0.0065759417 -0.0065759417 3.3994544e-10 7.1955873e-08 -6.4163813e-08 -6.7722233e-09 -0.0065759417 0 1177400 -0.0065759417 -0.0065759417 3.2182135e-10 7.0400469e-08 -6.2787263e-08 -6.647742e-09 -0.0065759417 0 1177500 -0.0065759417 -0.0065759417 3.0396325e-10 6.8887569e-08 -6.1448448e-08 -6.5272316e-09 -0.0065759417 0 1177600 -0.0065759418 -0.0065759418 2.8637527e-10 6.7415877e-08 -6.0146215e-08 -6.4105356e-09 -0.0065759418 0 1177700 -0.0065759418 -0.0065759418 2.6905874e-10 6.5984108e-08 -5.8879421e-08 -6.2975112e-09 -0.0065759418 0 1177800 -0.0065759418 -0.0065759418 2.5202297e-10 6.4591062e-08 -5.7646988e-08 -6.1880053e-09 -0.0065759418 0 1177900 -0.0065759418 -0.0065759418 2.3527297e-10 6.3235553e-08 -5.6447855e-08 -6.0818788e-09 -0.0065759418 0 1178000 -0.0065759418 -0.0065759418 2.18819e-10 6.1916452e-08 -5.5281004e-08 -5.9789912e-09 -0.0065759418 0 1178100 -0.0065759418 -0.0065759418 2.0266088e-10 6.0632649e-08 -5.4145444e-08 -5.8792228e-09 -0.0065759418 0 1178200 -0.0065759418 -0.0065759418 1.8680019e-10 5.9383072e-08 -5.3040235e-08 -5.7824367e-09 -0.0065759418 0 1178300 -0.0065759418 -0.0065759418 1.7124004e-10 5.8166692e-08 -5.1964435e-08 -5.6885371e-09 -0.0065759418 0 1178400 -0.0065759418 -0.0065759418 1.5597817e-10 5.6982501e-08 -5.0917165e-08 -5.5974011e-09 -0.0065759418 0 1178500 -0.0065759418 -0.0065759418 1.4101713e-10 5.5829537e-08 -4.9897554e-08 -5.508931e-09 -0.0065759418 0 1178600 -0.0065759419 -0.0065759419 1.2636204e-10 5.4706864e-08 -4.8904763e-08 -5.4230153e-09 -0.0065759419 0 1178700 -0.0065759419 -0.0065759419 1.120026e-10 5.3613571e-08 -4.7937986e-08 -5.3395781e-09 -0.0065759419 0 1178800 -0.0065759419 -0.0065759419 9.7940806e-11 5.254878e-08 -4.6996443e-08 -5.2585141e-09 -0.0065759419 0 1178900 -0.0065759419 -0.0065759419 8.4183307e-11 5.1511645e-08 -4.6079374e-08 -5.1797206e-09 -0.0065759419 0 1179000 -0.0065759419 -0.0065759419 7.0715653e-11 5.0501331e-08 -4.5186048e-08 -5.1031354e-09 -0.0065759419 0 1179100 -0.0065759419 -0.0065759419 5.7542008e-11 4.9517049e-08 -4.4315752e-08 -5.0286706e-09 -0.0065759419 0 1179200 -0.0065759419 -0.0065759419 4.465521e-11 4.8558031e-08 -4.346781e-08 -4.9562555e-09 -0.0065759419 0 1179300 -0.0065759419 -0.0065759419 3.2060823e-11 4.7623526e-08 -4.2641537e-08 -4.8858065e-09 -0.0065759419 0 1179400 -0.0065759419 -0.0065759419 1.9742757e-11 4.6712807e-08 -4.1836312e-08 -4.8172666e-09 -0.0065759419 0 1179500 -0.0065759419 -0.0065759419 7.7053123e-12 4.5825171e-08 -4.1051504e-08 -4.7505514e-09 -0.0065759419 0 1179600 -0.0065759419 -0.0065759419 -4.0567961e-12 4.4959958e-08 -4.028651e-08 -4.6856183e-09 -0.0065759419 0 1179700 -0.006575942 -0.006575942 -1.5539884e-11 4.4116493e-08 -3.9540737e-08 -4.6223755e-09 -0.006575942 0 1179800 -0.006575942 -0.006575942 -2.6757323e-11 4.3294148e-08 -3.881364e-08 -4.5607805e-09 -0.006575942 0 1179900 -0.006575942 -0.006575942 -3.7720973e-11 4.2492305e-08 -3.8104659e-08 -4.500809e-09 -0.006575942 0 1180000 -0.006575942 -0.006575942 -4.842501e-11 4.1710357e-08 -3.7413269e-08 -4.4423626e-09 -0.006575942 0 1180100 -0.006575942 -0.006575942 -5.8864933e-11 4.0947754e-08 -3.6738951e-08 -4.3853971e-09 -0.006575942 0 1180200 -0.006575942 -0.006575942 -6.905985e-11 4.0203901e-08 -3.6081217e-08 -4.3298637e-09 -0.006575942 0 1180300 -0.006575942 -0.006575942 -7.9009564e-11 3.9478282e-08 -3.5439583e-08 -4.275727e-09 -0.006575942 0 1180400 -0.006575942 -0.006575942 -8.8715334e-11 3.8770367e-08 -3.4813588e-08 -4.2229251e-09 -0.006575942 0 1180500 -0.006575942 -0.006575942 -9.818682e-11 3.8079629e-08 -3.4202765e-08 -4.1714249e-09 -0.006575942 0 1180600 -0.006575942 -0.006575942 -1.0743224e-10 3.7405598e-08 -3.3606705e-08 -4.1211891e-09 -0.006575942 0 1180700 -0.006575942 -0.006575942 -1.164478e-10 3.6747784e-08 -3.3024963e-08 -4.0721645e-09 -0.006575942 0 1180800 -0.006575942 -0.006575942 -1.2524047e-10 3.6105728e-08 -3.2457138e-08 -4.0243115e-09 -0.006575942 0 1180900 -0.006575942 -0.006575942 -1.3380854e-10 3.5478988e-08 -3.190282e-08 -3.977594e-09 -0.006575942 0 1181000 -0.0065759421 -0.0065759421 -1.4217335e-10 3.4867112e-08 -3.1361641e-08 -3.9319916e-09 -0.0065759421 0 1181100 -0.0065759421 -0.0065759421 -1.5032339e-10 3.4269702e-08 -3.0833219e-08 -3.8874534e-09 -0.0065759421 0 1181200 -0.0065759421 -0.0065759421 -1.5827457e-10 3.3686327e-08 -3.0317205e-08 -3.8439454e-09 -0.0065759421 0 1181300 -0.0065759421 -0.0065759421 -1.6602052e-10 3.3116615e-08 -2.9813236e-08 -3.8014405e-09 -0.0065759421 0 1181400 -0.0065759421 -0.0065759421 -1.7356979e-10 3.2560167e-08 -2.9320977e-08 -3.7599e-09 -0.0065759421 0 1181500 -0.0065759421 -0.0065759421 -1.8093332e-10 3.2016607e-08 -2.88401e-08 -3.7193064e-09 -0.0065759421 0 1181600 -0.0065759421 -0.0065759421 -1.8811383e-10 3.1485586e-08 -2.8370294e-08 -3.6796335e-09 -0.0065759421 0 1181700 -0.0065759421 -0.0065759421 -1.9510741e-10 3.0966758e-08 -2.7911237e-08 -3.6408439e-09 -0.0065759421 0 1181800 -0.0065759421 -0.0065759421 -2.0191938e-10 3.0459778e-08 -2.7462636e-08 -3.6028998e-09 -0.0065759421 0 1181900 -0.0065759421 -0.0065759421 -2.0857114e-10 2.9964315e-08 -2.702421e-08 -3.5658182e-09 -0.0065759421 0 1182000 -0.0065759421 -0.0065759421 -2.1503617e-10 2.9480049e-08 -2.6595656e-08 -3.5295018e-09 -0.0065759421 0 1182100 -0.0065759421 -0.0065759421 -2.2134094e-10 2.9006698e-08 -2.617673e-08 -3.4939905e-09 -0.0065759421 0 1182200 -0.0065759421 -0.0065759421 -2.2748506e-10 2.8543924e-08 -2.5767142e-08 -3.4592371e-09 -0.0065759421 0 1182300 -0.0065759421 -0.0065759421 -2.3347311e-10 2.8091465e-08 -2.5366656e-08 -3.425229e-09 -0.0065759421 0 1182400 -0.0065759422 -0.0065759422 -2.3931067e-10 2.7649023e-08 -2.4975017e-08 -3.3919383e-09 -0.0065759422 0 1182500 -0.0065759422 -0.0065759422 -2.4498762e-10 2.7216344e-08 -2.4591969e-08 -3.3593376e-09 -0.0065759422 0 1182600 -0.0065759422 -0.0065759422 -2.5052819e-10 2.6793147e-08 -2.4217316e-08 -3.3274153e-09 -0.0065759422 0 1182700 -0.0065759422 -0.0065759422 -2.5591882e-10 2.6379186e-08 -2.3850786e-08 -3.2961565e-09 -0.0065759422 0 1182800 -0.0065759422 -0.0065759422 -2.6117389e-10 2.5974202e-08 -2.3492188e-08 -3.2655355e-09 -0.0065759422 0 1182895 -0.0065759422 -0.0065759422 -2.6603305e-10 2.5597576e-08 -2.3158666e-08 -3.2370093e-09 -0.0065759422 0 Loop time of 42.998 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657594070666 -0.00657594218802 -0.00657594218809 Force two-norm initial, final = 4.48752e-06 2.56937e-07 Force max component initial, final = 2.75046e-06 4.1439e-08 Final line search alpha, max atom move = 1 4.1439e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.45 | 38.45 | 38.45 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0384 | 1.0384 | 1.0384 | 0.0 | 2.41 Output | 0.023693 | 0.023693 | 0.023693 | 0.0 | 0.06 Modify | 0.047768 | 0.047768 | 0.047768 | 0.0 | 0.11 Other | | 3.438 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182895 -0.006575939 -0.006575939 -3.5454742e-05 -0.0018570812 0.00098138494 0.00076933204 -0.006575939 0 1182900 -0.0065759392 -0.0065759392 -1.7427545e-05 -0.0013495202 0.00076610738 0.00053113021 -0.0065759392 0 1183000 -0.0065759394 -0.0065759394 1.4472904e-09 -2.8825153e-06 2.6963882e-06 1.9046894e-07 -0.0065759394 0 1183100 -0.0065759394 -0.0065759394 1.8232454e-09 2.0904054e-07 -1.8110534e-07 -2.2465459e-08 -0.0065759394 0 1183200 -0.0065759394 -0.0065759394 1.8250111e-09 2.1184888e-07 -1.8468865e-07 -2.1685188e-08 -0.0065759394 0 1183300 -0.0065759394 -0.0065759394 1.8216234e-09 2.063532e-07 -1.7987802e-07 -2.1010311e-08 -0.0065759394 0 1183400 -0.0065759395 -0.0065759395 1.81452e-09 2.0100115e-07 -1.7519208e-07 -2.0365508e-08 -0.0065759395 0 1183500 -0.0065759395 -0.0065759395 1.8040794e-09 1.9581128e-07 -1.7065039e-07 -1.9748657e-08 -0.0065759395 0 1183600 -0.0065759395 -0.0065759395 1.790631e-09 1.907784e-07 -1.6624819e-07 -1.9158316e-08 -0.0065759395 0 1183700 -0.0065759396 -0.0065759396 1.7744961e-09 1.8589743e-07 -1.6198082e-07 -1.8593121e-08 -0.0065759396 0 1183800 -0.0065759396 -0.0065759396 1.7559609e-09 1.8116345e-07 -1.578438e-07 -1.805177e-08 -0.0065759396 0 1183900 -0.0065759396 -0.0065759396 1.7352922e-09 1.7657173e-07 -1.5383279e-07 -1.7533063e-08 -0.0065759396 0 1184000 -0.0065759396 -0.0065759396 1.7127294e-09 1.7211769e-07 -1.4994364e-07 -1.7035859e-08 -0.0065759396 0 1184100 -0.0065759396 -0.0065759396 1.688507e-09 1.6779687e-07 -1.4617229e-07 -1.6559057e-08 -0.0065759396 0 1184200 -0.0065759397 -0.0065759397 1.6628211e-09 1.6360499e-07 -1.4251486e-07 -1.6101661e-08 -0.0065759397 0 1184300 -0.0065759397 -0.0065759397 1.6358663e-09 1.595379e-07 -1.3896761e-07 -1.5662695e-08 -0.0065759397 0 1184400 -0.0065759397 -0.0065759397 1.6078245e-09 1.5559162e-07 -1.3552689e-07 -1.5241256e-08 -0.0065759397 0 1184500 -0.0065759397 -0.0065759397 1.5788323e-09 1.5176225e-07 -1.3218924e-07 -1.4836512e-08 -0.0065759397 0 1184600 -0.0065759397 -0.0065759397 1.5490566e-09 1.4804606e-07 -1.2895126e-07 -1.4447628e-08 -0.0065759397 0 1184700 -0.0065759398 -0.0065759398 1.5186257e-09 1.4443942e-07 -1.258097e-07 -1.4073845e-08 -0.0065759398 0 1184800 -0.0065759398 -0.0065759398 1.4876516e-09 1.4093884e-07 -1.2276142e-07 -1.3714461e-08 -0.0065759398 0 1184900 -0.0065759398 -0.0065759398 1.4562534e-09 1.3754092e-07 -1.1980338e-07 -1.3368788e-08 -0.0065759398 0 1185000 -0.0065759398 -0.0065759398 1.4245302e-09 1.342424e-07 -1.1693264e-07 -1.3036177e-08 -0.0065759398 0 1185100 -0.0065759398 -0.0065759398 1.3925867e-09 1.3104014e-07 -1.1414637e-07 -1.2716008e-08 -0.0065759398 0 1185200 -0.0065759398 -0.0065759398 1.3604835e-09 1.2793104e-07 -1.1144185e-07 -1.2407731e-08 -0.0065759398 0 1185300 -0.0065759399 -0.0065759399 1.3283146e-09 1.2491216e-07 -1.0881645e-07 -1.2110774e-08 -0.0065759399 0 1185400 -0.0065759399 -0.0065759399 1.2961404e-09 1.2198066e-07 -1.0626759e-07 -1.1824647e-08 -0.0065759399 0 1185500 -0.0065759399 -0.0065759399 1.2640285e-09 1.1913376e-07 -1.0379282e-07 -1.1548845e-08 -0.0065759399 0 1185600 -0.0065759399 -0.0065759399 1.232033e-09 1.1636878e-07 -1.0138977e-07 -1.1282909e-08 -0.0065759399 0 1185700 -0.0065759399 -0.0065759399 1.2001919e-09 1.1368313e-07 -9.9056153e-08 -1.1026402e-08 -0.0065759399 0 1185800 -0.0065759399 -0.0065759399 1.1685666e-09 1.1107433e-07 -9.6789728e-08 -1.0778904e-08 -0.0065759399 0 1185900 -0.0065759399 -0.0065759399 1.1372044e-09 1.0853997e-07 -9.4588343e-08 -1.0540016e-08 -0.0065759399 0 1186000 -0.00657594 -0.00657594 1.1061147e-09 1.0607769e-07 -9.2449961e-08 -1.0309383e-08 -0.00657594 0 1186100 -0.00657594 -0.00657594 1.0753601e-09 1.0368525e-07 -9.0372545e-08 -1.008662e-08 -0.00657594 0 1186200 -0.00657594 -0.00657594 1.0449364e-09 1.0136043e-07 -8.8354197e-08 -9.8714201e-09 -0.00657594 0 1186300 -0.00657594 -0.00657594 1.0148952e-09 9.9101141e-08 -8.6393013e-08 -9.6634423e-09 -0.00657594 0 1186400 -0.00657594 -0.00657594 9.8525166e-10 9.6905352e-08 -8.4487212e-08 -9.4623848e-09 -0.00657594 0 1186500 -0.00657594 -0.00657594 9.5601991e-10 9.4771065e-08 -8.2635037e-08 -9.267969e-09 -0.00657594 0 1186600 -0.00657594 -0.00657594 9.2721473e-10 9.2696362e-08 -8.0834814e-08 -9.0799043e-09 -0.00657594 0 1186700 -0.00657594 -0.00657594 8.9885757e-10 9.0679412e-08 -7.9084891e-08 -8.897949e-09 -0.00657594 0 1186800 -0.0065759401 -0.0065759401 8.7096412e-10 8.8718417e-08 -7.7383704e-08 -8.7218208e-09 -0.0065759401 0 1186900 -0.0065759401 -0.0065759401 8.4351971e-10 8.6811631e-08 -7.5729748e-08 -8.5513234e-09 -0.0065759401 0 1187000 -0.0065759401 -0.0065759401 8.1655956e-10 8.4957399e-08 -7.4121518e-08 -8.3862025e-09 -0.0065759401 0 1187100 -0.0065759401 -0.0065759401 7.9007648e-10 8.31541e-08 -7.2557614e-08 -8.2262565e-09 -0.0065759401 0 1187200 -0.0065759401 -0.0065759401 7.6407979e-10 8.1400155e-08 -7.103664e-08 -8.0712755e-09 -0.0065759401 0 1187300 -0.0065759401 -0.0065759401 7.3856307e-10 7.9694052e-08 -6.9557293e-08 -7.9210702e-09 -0.0065759401 0 1187400 -0.0065759401 -0.0065759401 7.1354052e-10 7.8034328e-08 -6.811826e-08 -7.7754458e-09 -0.0065759401 0 1187500 -0.0065759401 -0.0065759401 6.8900679e-10 7.6419558e-08 -6.6718305e-08 -7.634232e-09 -0.0065759401 0 1187600 -0.0065759401 -0.0065759401 6.6496204e-10 7.4848373e-08 -6.5356232e-08 -7.4972543e-09 -0.0065759401 0 1187700 -0.0065759402 -0.0065759402 6.4140893e-10 7.3319439e-08 -6.4030861e-08 -7.3643515e-09 -0.0065759402 0 1187800 -0.0065759402 -0.0065759402 6.1834163e-10 7.183148e-08 -6.2741089e-08 -7.2353664e-09 -0.0065759402 0 1187900 -0.0065759402 -0.0065759402 5.9575698e-10 7.0383246e-08 -6.1485812e-08 -7.1101632e-09 -0.0065759402 0 1188000 -0.0065759402 -0.0065759402 5.7365083e-10 6.8973527e-08 -6.026398e-08 -6.9885946e-09 -0.0065759402 0 1188100 -0.0065759402 -0.0065759402 5.5201846e-10 6.760116e-08 -5.9074579e-08 -6.8705257e-09 -0.0065759402 0 1188200 -0.0065759402 -0.0065759402 5.3085747e-10 6.6265021e-08 -5.7916619e-08 -6.7558299e-09 -0.0065759402 0 1188300 -0.0065759402 -0.0065759402 5.1017526e-10 6.4964034e-08 -5.6789143e-08 -6.6443652e-09 -0.0065759402 0 1188400 -0.0065759402 -0.0065759402 4.899351e-10 6.3697106e-08 -5.5691247e-08 -6.536054e-09 -0.0065759402 0 1188500 -0.0065759402 -0.0065759402 4.7015477e-10 6.2463246e-08 -5.4622019e-08 -6.4307624e-09 -0.0065759402 0 1188600 -0.0065759402 -0.0065759402 4.5083e-10 6.1261452e-08 -5.3580599e-08 -6.3283634e-09 -0.0065759402 0 1188700 -0.0065759402 -0.0065759402 4.3193861e-10 6.009076e-08 -5.2566157e-08 -6.2287873e-09 -0.0065759402 0 1188800 -0.0065759403 -0.0065759403 4.1349314e-10 5.8950261e-08 -5.1577879e-08 -6.131903e-09 -0.0065759403 0 1188900 -0.0065759403 -0.0065759403 3.9546818e-10 5.7839046e-08 -5.0614999e-08 -6.037643e-09 -0.0065759403 0 1189000 -0.0065759403 -0.0065759403 3.7786485e-10 5.6756238e-08 -4.9676744e-08 -5.9458988e-09 -0.0065759403 0 1189100 -0.0065759403 -0.0065759403 3.6067316e-10 5.5701008e-08 -4.8762391e-08 -5.8565982e-09 -0.0065759403 0 1189200 -0.0065759403 -0.0065759403 3.438873e-10 5.467254e-08 -4.7871217e-08 -5.7696603e-09 -0.0065759403 0 1189300 -0.0065759403 -0.0065759403 3.2750735e-10 5.3670035e-08 -4.7002546e-08 -5.6849669e-09 -0.0065759403 0 1189400 -0.0065759403 -0.0065759403 3.1151296e-10 5.2692749e-08 -4.6155724e-08 -5.6024865e-09 -0.0065759403 0 1189500 -0.0065759403 -0.0065759403 2.9590669e-10 5.1739926e-08 -4.5330082e-08 -5.5221245e-09 -0.0065759403 0 1189600 -0.0065759403 -0.0065759403 2.8067684e-10 5.0810857e-08 -4.4525012e-08 -5.4438144e-09 -0.0065759403 0 1189700 -0.0065759403 -0.0065759403 2.6580131e-10 4.9904828e-08 -4.3739928e-08 -5.3674959e-09 -0.0065759403 0 1189800 -0.0065759403 -0.0065759403 2.5129885e-10 4.9021204e-08 -4.297421e-08 -5.2930972e-09 -0.0065759403 0 1189900 -0.0065759403 -0.0065759403 2.3714923e-10 4.8159311e-08 -4.2227325e-08 -5.2205374e-09 -0.0065759403 0 1190000 -0.0065759403 -0.0065759403 2.2334261e-10 4.7318524e-08 -4.149871e-08 -5.1497861e-09 -0.0065759403 0 1190100 -0.0065759404 -0.0065759404 2.0987729e-10 4.6498234e-08 -4.0787836e-08 -5.080766e-09 -0.0065759404 0 1190200 -0.0065759404 -0.0065759404 1.9674334e-10 4.5697855e-08 -4.0094194e-08 -5.0134306e-09 -0.0065759404 0 1190300 -0.0065759404 -0.0065759404 1.8392746e-10 4.4916793e-08 -3.9417292e-08 -4.9477182e-09 -0.0065759404 0 1190400 -0.0065759404 -0.0065759404 1.7143494e-10 4.4154522e-08 -3.875663e-08 -4.8835873e-09 -0.0065759404 0 1190500 -0.0065759404 -0.0065759404 1.5924506e-10 4.3410483e-08 -3.811176e-08 -4.8209877e-09 -0.0065759404 0 1190600 -0.0065759404 -0.0065759404 1.4736532e-10 4.2684173e-08 -3.7482226e-08 -4.7598512e-09 -0.0065759404 0 1190700 -0.0065759404 -0.0065759404 1.3577664e-10 4.1975068e-08 -3.6867578e-08 -4.70016e-09 -0.0065759404 0 1190800 -0.0065759404 -0.0065759404 1.2447053e-10 4.128269e-08 -3.6267415e-08 -4.6418633e-09 -0.0065759404 0 1190900 -0.0065759404 -0.0065759404 1.1344832e-10 4.0606572e-08 -3.5681317e-08 -4.5849096e-09 -0.0065759404 0 1191000 -0.0065759404 -0.0065759404 1.0270041e-10 3.9946239e-08 -3.5108872e-08 -4.5292654e-09 -0.0065759404 0 1191100 -0.0065759404 -0.0065759404 9.2224931e-11 3.9301262e-08 -3.4549711e-08 -4.4748757e-09 -0.0065759404 0 1191200 -0.0065759404 -0.0065759404 8.2006816e-11 3.8671199e-08 -3.4003461e-08 -4.4217177e-09 -0.0065759404 0 1191300 -0.0065759404 -0.0065759404 7.2046812e-11 3.8055643e-08 -3.3469754e-08 -4.3697485e-09 -0.0065759404 0 1191400 -0.0065759405 -0.0065759405 6.2328966e-11 3.7454171e-08 -3.2948238e-08 -4.3189457e-09 -0.0065759405 0 1191500 -0.0065759405 -0.0065759405 5.28686e-11 3.6866426e-08 -3.243857e-08 -4.2692507e-09 -0.0065759405 0 1191600 -0.0065759405 -0.0065759405 4.3635185e-11 3.6291986e-08 -3.194043e-08 -4.2206507e-09 -0.0065759405 0 1191700 -0.0065759405 -0.0065759405 3.4632828e-11 3.5730508e-08 -3.14535e-08 -4.1731092e-09 -0.0065759405 0 1191800 -0.0065759405 -0.0065759405 2.5854586e-11 3.5181618e-08 -3.0977465e-08 -4.1265897e-09 -0.0065759405 0 1191900 -0.0065759405 -0.0065759405 1.7296787e-11 3.4644989e-08 -3.0512025e-08 -4.0810737e-09 -0.0065759405 0 1192000 -0.0065759405 -0.0065759405 8.9561542e-12 3.4120266e-08 -3.0056879e-08 -4.0365181e-09 -0.0065759405 0 1192100 -0.0065759405 -0.0065759405 8.24816e-13 3.3607138e-08 -2.9611761e-08 -3.9929023e-09 -0.0065759405 0 1192200 -0.0065759405 -0.0065759405 -7.105849e-12 3.3105281e-08 -2.9176397e-08 -3.9502009e-09 -0.0065759405 0 1192300 -0.0065759405 -0.0065759405 -1.4834254e-11 3.2614394e-08 -2.8750507e-08 -3.9083894e-09 -0.0065759405 0 1192400 -0.0065759405 -0.0065759405 -2.2373017e-11 3.2134173e-08 -2.8333853e-08 -3.8674387e-09 -0.0065759405 0 1192500 -0.0065759405 -0.0065759405 -2.9724247e-11 3.1664335e-08 -2.792618e-08 -3.8273275e-09 -0.0065759405 0 1192600 -0.0065759405 -0.0065759405 -3.6887837e-11 3.1204591e-08 -2.7527229e-08 -3.788025e-09 -0.0065759405 0 1192700 -0.0065759405 -0.0065759405 -4.3878255e-11 3.0754684e-08 -2.7136793e-08 -3.7495265e-09 -0.0065759405 0 1192800 -0.0065759405 -0.0065759405 -5.0685627e-11 3.0314355e-08 -2.6754629e-08 -3.7117826e-09 -0.0065759405 0 1192895 -0.0065759405 -0.0065759405 -5.7009257e-11 2.990465e-08 -2.6399036e-08 -3.6766416e-09 -0.0065759405 0 Loop time of 43.1308 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657593902394 -0.00657594054687 -0.00657594054693 Force two-norm initial, final = 5.92974e-06 2.48335e-07 Force max component initial, final = 4.89831e-06 4.43094e-08 Final line search alpha, max atom move = 1 4.43094e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.082 | 38.082 | 38.082 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2227 | 1.2227 | 1.2227 | 0.0 | 2.83 Output | 0.044139 | 0.044139 | 0.044139 | 0.0 | 0.10 Modify | 0.06796 | 0.06796 | 0.06796 | 0.0 | 0.16 Other | | 3.714 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192895 -0.0065756923 -0.0065756923 0.00032696915 -0.0010292764 0.0010255671 0.00098461675 -0.0065756923 0 1192900 -0.0065756924 -0.0065756924 0.00015847101 -0.00083118177 0.00069995208 0.0006066427 -0.0065756924 0 1193000 -0.0065756925 -0.0065756925 2.7471171e-09 -1.9469311e-06 1.8144038e-06 1.4076864e-07 -0.0065756925 0 1193100 -0.0065756926 -0.0065756926 3.1100508e-09 2.9699268e-07 -2.5481843e-07 -3.2844105e-08 -0.0065756926 0 1193200 -0.0065756926 -0.0065756926 3.1207054e-09 2.9515099e-07 -2.5409216e-07 -3.1696716e-08 -0.0065756926 0 1193300 -0.0065756927 -0.0065756927 3.1231332e-09 2.8740898e-07 -2.4738168e-07 -3.0657896e-08 -0.0065756927 0 1193400 -0.0065756927 -0.0065756927 3.1192426e-09 2.7988691e-07 -2.4086313e-07 -2.9666051e-08 -0.0065756927 0 1193500 -0.0065756927 -0.0065756927 3.1096598e-09 2.7259449e-07 -2.3454726e-07 -2.8718247e-08 -0.0065756927 0 1193600 -0.0065756928 -0.0065756928 3.0949256e-09 2.6552427e-07 -2.284273e-07 -2.7812189e-08 -0.0065756928 0 1193700 -0.0065756928 -0.0065756928 3.0755753e-09 2.5866903e-07 -2.2249664e-07 -2.6945661e-08 -0.0065756928 0 1193800 -0.0065756928 -0.0065756928 3.0520861e-09 2.5202179e-07 -2.1674893e-07 -2.6116604e-08 -0.0065756928 0 1193900 -0.0065756929 -0.0065756929 3.0249055e-09 2.4557582e-07 -2.1117803e-07 -2.5323073e-08 -0.0065756929 0 1194000 -0.0065756929 -0.0065756929 2.9944294e-09 2.3932456e-07 -2.0577803e-07 -2.4563243e-08 -0.0065756929 0 1194100 -0.0065756929 -0.0065756929 2.961027e-09 2.3326173e-07 -2.0054323e-07 -2.3835415e-08 -0.0065756929 0 1194200 -0.006575693 -0.006575693 2.925062e-09 2.2738124e-07 -1.9546813e-07 -2.3137926e-08 -0.006575693 0 1194300 -0.006575693 -0.006575693 2.8868247e-09 2.2167718e-07 -1.9054743e-07 -2.2469279e-08 -0.006575693 0 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-0.0065756932 -0.0065756932 2.4333848e-09 1.731778e-07 -1.4878954e-07 -1.7088097e-08 -0.0065756932 0 1195400 -0.0065756933 -0.0065756933 2.3849184e-09 1.6907769e-07 -1.4526574e-07 -1.6657196e-08 -0.0065756933 0 1195500 -0.0065756933 -0.0065756933 2.3364317e-09 1.6509697e-07 -1.4184543e-07 -1.6242245e-08 -0.0065756933 0 1195600 -0.0065756933 -0.0065756933 2.2879961e-09 1.612318e-07 -1.3852526e-07 -1.5842553e-08 -0.0065756933 0 1195700 -0.0065756933 -0.0065756933 2.2397161e-09 1.5747856e-07 -1.3530201e-07 -1.5457403e-08 -0.0065756933 0 1195800 -0.0065756933 -0.0065756933 2.191676e-09 1.5383369e-07 -1.3217253e-07 -1.5086125e-08 -0.0065756933 0 1195900 -0.0065756933 -0.0065756933 2.1439165e-09 1.5029373e-07 -1.2913384e-07 -1.4728137e-08 -0.0065756933 0 1196000 -0.0065756934 -0.0065756934 2.0965285e-09 1.4685541e-07 -1.2618301e-07 -1.4382819e-08 -0.0065756934 0 1196100 -0.0065756934 -0.0065756934 2.049547e-09 1.435155e-07 -1.2331722e-07 -1.404964e-08 -0.0065756934 0 1196200 -0.0065756934 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1.6110226e-09 1.1489588e-07 -9.8782358e-08 -1.128045e-08 -0.0065756935 0 1197200 -0.0065756935 -0.0065756935 1.5708352e-09 1.1245497e-07 -9.6691514e-08 -1.1050953e-08 -0.0065756935 0 1197300 -0.0065756936 -0.0065756936 1.5313622e-09 1.1008134e-07 -9.4658535e-08 -1.0828717e-08 -0.0065756936 0 1197400 -0.0065756936 -0.0065756936 1.4926214e-09 1.0777293e-07 -9.2681611e-08 -1.0613451e-08 -0.0065756936 0 1197500 -0.0065756936 -0.0065756936 1.4546113e-09 1.0552771e-07 -9.0758999e-08 -1.0404875e-08 -0.0065756936 0 1197600 -0.0065756936 -0.0065756936 1.4173284e-09 1.0334375e-07 -8.8889031e-08 -1.020273e-08 -0.0065756936 0 1197700 -0.0065756936 -0.0065756936 1.3807735e-09 1.0121915e-07 -8.7070056e-08 -1.0006775e-08 -0.0065756936 0 1197800 -0.0065756936 -0.0065756936 1.3449498e-09 9.9152127e-08 -8.530051e-08 -9.8167678e-09 -0.0065756936 0 1197900 -0.0065756936 -0.0065756936 1.3098591e-09 9.7140895e-08 -8.357886e-08 -9.6324581e-09 -0.0065756936 0 1198000 -0.0065756936 -0.0065756936 1.2754813e-09 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-0.006575694 0 1202600 -0.006575694 -0.006575694 3.1466837e-10 4.3079478e-08 -3.7320623e-08 -4.8148497e-09 -0.006575694 0 1202700 -0.006575694 -0.006575694 3.034566e-10 4.2464743e-08 -3.6794246e-08 -4.7601274e-09 -0.006575694 0 1202800 -0.006575694 -0.006575694 2.9251684e-10 4.1863303e-08 -3.627921e-08 -4.7065425e-09 -0.006575694 0 1202895 -0.0065756941 -0.0065756941 2.8236878e-10 4.130391e-08 -3.5800154e-08 -4.6566502e-09 -0.0065756941 0 Loop time of 43.0027 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657569230794 -0.00657569405355 -0.00657569405361 Force two-norm initial, final = 4.68385e-06 2.57818e-07 Force max component initial, final = 2.71486e-06 5.3009e-08 Final line search alpha, max atom move = 1 5.3009e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.606 | 38.606 | 38.606 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90348 | 0.90348 | 0.90348 | 0.0 | 2.10 Output | 0.023693 | 0.023693 | 0.023693 | 0.0 | 0.06 Modify | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.12 Other | | 3.418 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202895 -0.0065754287 -0.0065754287 0.00035004863 -0.0010165837 0.0010148688 0.0010518607 -0.0065754287 0 1202900 -0.0065754288 -0.0065754288 0.0001696663 -0.00082615688 0.00068731238 0.0006478434 -0.0065754288 0 1203000 -0.0065754289 -0.0065754289 4.3247263e-09 -1.8670945e-06 1.7367122e-06 1.4335643e-07 -0.0065754289 0 1203100 -0.006575429 -0.006575429 4.7303187e-09 3.5557538e-07 -3.0132493e-07 -4.0059496e-08 -0.006575429 0 1203200 -0.0065754291 -0.0065754291 4.7162826e-09 3.5219478e-07 -2.993654e-07 -3.8680535e-08 -0.0065754291 0 1203300 -0.0065754291 -0.0065754291 4.6935303e-09 3.4302345e-07 -2.9151469e-07 -3.7428175e-08 -0.0065754291 0 1203400 -0.0065754291 -0.0065754291 4.6642734e-09 3.3411597e-07 -2.8389151e-07 -3.6231635e-08 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-0.0065754307 6.4925722e-10 5.333315e-08 -4.5526713e-08 -5.8586659e-09 -0.0065754307 0 1212700 -0.0065754307 -0.0065754307 6.3424863e-10 5.2599446e-08 -4.4906243e-08 -5.7904576e-09 -0.0065754307 0 1212800 -0.0065754307 -0.0065754307 6.196022e-10 5.1881499e-08 -4.4299053e-08 -5.7236401e-09 -0.0065754307 0 1212895 -0.0065754307 -0.0065754307 6.0599719e-10 5.1213631e-08 -4.3734207e-08 -5.661432e-09 -0.0065754307 0 Loop time of 43.1013 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657542871858 -0.00657543070154 -0.00657543070162 Force two-norm initial, final = 4.75834e-06 2.70307e-07 Force max component initial, final = 2.77448e-06 6.02445e-08 Final line search alpha, max atom move = 1 6.02445e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.03 | 39.03 | 39.03 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88679 | 0.88679 | 0.88679 | 0.0 | 2.06 Output | 0.0033071 | 0.0033071 | 0.0033071 | 0.0 | 0.01 Modify | 0.031154 | 0.031154 | 0.031154 | 0.0 | 0.07 Other | | 3.15 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212895 -0.0065751502 -0.0065751502 0.00037069289 -0.0010022059 0.0010024638 0.0011118208 -0.0065751502 0 1212900 -0.0065751503 -0.0065751503 0.00017968239 -0.00081938392 0.00067387694 0.00068455416 -0.0065751503 0 1213000 -0.0065751504 -0.0065751504 6.1855396e-09 -1.7836552e-06 1.6577234e-06 1.4448841e-07 -0.0065751504 0 1213100 -0.0065751505 -0.0065751505 6.6218975e-09 4.1316017e-07 -3.4591507e-07 -4.7379404e-08 -0.0065751505 0 1213200 -0.0065751505 -0.0065751505 6.5735191e-09 4.0825318e-07 -3.427592e-07 -4.5773418e-08 -0.0065751505 0 1213300 -0.0065751506 -0.0065751506 6.5163536e-09 3.9767638e-07 -3.3381598e-07 -4.4311341e-08 -0.0065751506 0 1213400 -0.0065751506 -0.0065751506 6.4529001e-09 3.8740692e-07 -3.2513464e-07 -4.2913577e-08 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-0.0065751524 -0.0065751524 1.0046863e-09 6.3606817e-08 -5.3569825e-08 -7.0229327e-09 -0.0065751524 0 1222700 -0.0065751524 -0.0065751524 9.8543431e-10 6.2757594e-08 -5.2860328e-08 -6.9409629e-09 -0.0065751524 0 1222800 -0.0065751524 -0.0065751524 9.666357e-10 6.1926513e-08 -5.2165938e-08 -6.8606679e-09 -0.0065751524 0 1222895 -0.0065751524 -0.0065751524 9.4918054e-10 6.1153328e-08 -5.1519896e-08 -6.7858908e-09 -0.0065751524 0 Loop time of 43.0358 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657515018207 -0.00657515240382 -0.0065751524039 Force two-norm initial, final = 4.82126e-06 2.85896e-07 Force max component initial, final = 2.9327e-06 6.66339e-08 Final line search alpha, max atom move = 1 6.66339e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.046 | 39.046 | 39.046 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92893 | 0.92893 | 0.92893 | 0.0 | 2.16 Output | 0.0033188 | 0.0033188 | 0.0033188 | 0.0 | 0.01 Modify | 0.047673 | 0.047673 | 0.047673 | 0.0 | 0.11 Other | | 3.009 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222895 -0.0065748586 -0.0065748586 0.00038894067 -0.00098630069 0.00098848887 0.0011646338 -0.0065748586 0 1222900 -0.0065748587 -0.0065748587 0.00018853798 -0.00081099044 0.00065974205 0.00071686232 -0.0065748587 0 1223000 -0.0065748588 -0.0065748588 8.2975652e-09 -1.6960586e-06 1.5768601e-06 1.4409117e-07 -0.0065748588 0 1223100 -0.0065748589 -0.0065748589 8.7542635e-09 4.7067639e-07 -3.8948161e-07 -5.4931986e-08 -0.0065748589 0 1223200 -0.006574859 -0.006574859 8.6637131e-09 4.6423494e-07 -3.8514567e-07 -5.3098128e-08 -0.006574859 0 1223300 -0.006574859 -0.006574859 8.5646416e-09 4.5225546e-07 -3.7513662e-07 -5.1424909e-08 -0.006574859 0 1223400 -0.0065748591 -0.0065748591 8.4597937e-09 4.4062686e-07 -3.6542307e-07 -4.9824413e-08 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-0.006574861 1.3831568e-09 7.3999306e-08 -6.154338e-08 -8.3064555e-09 -0.006574861 0 1232700 -0.006574861 -0.006574861 1.359209e-09 7.303547e-08 -6.0747549e-08 -8.2102936e-09 -0.006574861 0 1232800 -0.006574861 -0.006574861 1.3358229e-09 7.2092139e-08 -5.9968597e-08 -8.1160732e-09 -0.006574861 0 1232895 -0.006574861 -0.006574861 1.3141051e-09 7.1214469e-08 -5.9243823e-08 -8.0283313e-09 -0.006574861 0 Loop time of 43.0808 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657485857187 -0.0065748610403 -0.00657486104039 Force two-norm initial, final = 4.87241e-06 3.03869e-07 Force max component initial, final = 3.07207e-06 7.24126e-08 Final line search alpha, max atom move = 1 7.24126e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.141 | 38.141 | 38.141 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.19 | 1.19 | 1.19 | 0.0 | 2.76 Output | 0.044114 | 0.044114 | 0.044114 | 0.0 | 0.10 Modify | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.17 Other | | 3.633 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232895 -0.00657479 -0.00657479 5.6722839e-05 -0.0013736541 0.0009184609 0.00062536176 -0.00657479 0 1232900 -0.0065747901 -0.0065747901 2.7322413e-05 -0.0010199383 0.00068848772 0.00041341779 -0.0065747901 0 1233000 -0.0065747903 -0.0065747903 9.7304182e-09 -2.0069363e-06 1.9810984e-06 5.5029093e-08 -0.0065747903 0 1233100 -0.0065747903 -0.0065747903 1.0392887e-08 4.6918498e-07 -3.8333875e-07 -5.4667569e-08 -0.0065747903 0 1233200 -0.0065747904 -0.0065747904 1.0246935e-08 4.6338824e-07 -3.7992799e-07 -5.2719453e-08 -0.0065747904 0 1233300 -0.0065747904 -0.0065747904 1.0093901e-08 4.5108121e-07 -3.6977086e-07 -5.1028646e-08 -0.0065747904 0 1233400 -0.0065747905 -0.0065747905 9.9369546e-09 4.3913946e-07 -3.5991656e-07 -4.9412031e-08 -0.0065747905 0 1233500 -0.0065747905 -0.0065747905 9.7768139e-09 4.2756997e-07 -3.5037451e-07 -4.7865021e-08 -0.0065747905 0 1233600 -0.0065747906 -0.0065747906 9.6141062e-09 4.1636049e-07 -3.4113411e-07 -4.6384055e-08 -0.0065747906 0 1233700 -0.0065747906 -0.0065747906 9.4494207e-09 4.0549908e-07 -3.3218506e-07 -4.4965755e-08 -0.0065747906 0 1233800 -0.0065747907 -0.0065747907 9.2832999e-09 3.9497425e-07 -3.2351742e-07 -4.3606935e-08 -0.0065747907 0 1233900 -0.0065747907 -0.0065747907 9.1162054e-09 3.8477488e-07 -3.1512163e-07 -4.2304633e-08 -0.0065747907 0 1234000 -0.0065747907 -0.0065747907 8.9485779e-09 3.7489022e-07 -3.0698848e-07 -4.1056008e-08 -0.0065747907 0 1234100 -0.0065747908 -0.0065747908 8.7808102e-09 3.653099e-07 -2.9910906e-07 -3.9858412e-08 -0.0065747908 0 1234200 -0.0065747908 -0.0065747908 8.6132628e-09 3.5602392e-07 -2.9147482e-07 -3.8709311e-08 -0.0065747908 0 1234300 -0.0065747908 -0.0065747908 8.446248e-09 3.4702259e-07 -2.8407747e-07 -3.7606368e-08 -0.0065747908 0 1234400 -0.0065747909 -0.0065747909 8.2800572e-09 3.3829655e-07 -2.7690906e-07 -3.6547321e-08 -0.0065747909 0 1234500 -0.0065747909 -0.0065747909 8.1149437e-09 3.2983678e-07 -2.6996188e-07 -3.5530062e-08 -0.0065747909 0 1234600 -0.0065747909 -0.0065747909 7.9511329e-09 3.2163455e-07 -2.6322855e-07 -3.4552609e-08 -0.0065747909 0 1234700 -0.006574791 -0.006574791 7.7888443e-09 3.1368146e-07 -2.5670187e-07 -3.3613061e-08 -0.006574791 0 1234800 -0.006574791 -0.006574791 7.6282357e-09 3.0596933e-07 -2.5037498e-07 -3.2709642e-08 -0.006574791 0 1234900 -0.006574791 -0.006574791 7.469475e-09 2.9849029e-07 -2.4424121e-07 -3.1840657e-08 -0.006574791 0 1235000 -0.0065747911 -0.0065747911 7.3127125e-09 2.9123678e-07 -2.3829413e-07 -3.1004509e-08 -0.0065747911 0 1235100 -0.0065747911 -0.0065747911 7.1580569e-09 2.8420142e-07 -2.3252755e-07 -3.0199693e-08 -0.0065747911 0 1235200 -0.0065747911 -0.0065747911 7.0056158e-09 2.7737714e-07 -2.2693551e-07 -2.9424781e-08 -0.0065747911 0 1235300 -0.0065747911 -0.0065747911 6.8554869e-09 2.7075707e-07 -2.215122e-07 -2.8678403e-08 -0.0065747911 0 1235400 -0.0065747912 -0.0065747912 6.70773e-09 2.6433458e-07 -2.162521e-07 -2.7959293e-08 -0.0065747912 0 1235500 -0.0065747912 -0.0065747912 6.5624243e-09 2.5810329e-07 -2.1114979e-07 -2.7266228e-08 -0.0065747912 0 1235600 -0.0065747912 -0.0065747912 6.4196158e-09 2.5205701e-07 -2.0620012e-07 -2.6598043e-08 -0.0065747912 0 1235700 -0.0065747912 -0.0065747912 6.2793467e-09 2.4618975e-07 -2.0139805e-07 -2.5953667e-08 -0.0065747912 0 1235800 -0.0065747913 -0.0065747913 6.1416548e-09 2.4049576e-07 -1.9673877e-07 -2.5332025e-08 -0.0065747913 0 1235900 -0.0065747913 -0.0065747913 6.0065517e-09 2.3496944e-07 -1.9221761e-07 -2.4732178e-08 -0.0065747913 0 1236000 -0.0065747913 -0.0065747913 5.8740642e-09 2.296054e-07 -1.8783005e-07 -2.4153157e-08 -0.0065747913 0 1236100 -0.0065747913 -0.0065747913 5.7441891e-09 2.2439843e-07 -1.8357176e-07 -2.3594098e-08 -0.0065747913 0 1236200 -0.0065747913 -0.0065747913 5.6169445e-09 2.1934349e-07 -1.7943854e-07 -2.3054114e-08 -0.0065747913 0 1236300 -0.0065747914 -0.0065747914 5.4923163e-09 2.1443573e-07 -1.7542633e-07 -2.2532452e-08 -0.0065747914 0 1236400 -0.0065747914 -0.0065747914 5.3703039e-09 2.0967042e-07 -1.715312e-07 -2.2028309e-08 -0.0065747914 0 1236500 -0.0065747914 -0.0065747914 5.2508885e-09 2.0504303e-07 -1.6774938e-07 -2.1540987e-08 -0.0065747914 0 1236600 -0.0065747914 -0.0065747914 5.1340467e-09 2.0054914e-07 -1.6407723e-07 -2.1069777e-08 -0.0065747914 0 1236700 -0.0065747914 -0.0065747914 5.0197779e-09 1.9618454e-07 -1.6051119e-07 -2.0614021e-08 -0.0065747914 0 1236800 -0.0065747914 -0.0065747914 4.9080277e-09 1.9194509e-07 -1.5704788e-07 -2.0173119e-08 -0.0065747914 0 1236900 -0.0065747915 -0.0065747915 4.798794e-09 1.8782683e-07 -1.53684e-07 -1.9746448e-08 -0.0065747915 0 1237000 -0.0065747915 -0.0065747915 4.6920398e-09 1.8382593e-07 -1.5041637e-07 -1.9333444e-08 -0.0065747915 0 1237100 -0.0065747915 -0.0065747915 4.5877345e-09 1.7993868e-07 -1.4724191e-07 -1.8933565e-08 -0.0065747915 0 1237200 -0.0065747915 -0.0065747915 4.4858344e-09 1.7616147e-07 -1.4415766e-07 -1.8546298e-08 -0.0065747915 0 1237300 -0.0065747915 -0.0065747915 4.3863108e-09 1.7249084e-07 -1.4116075e-07 -1.817116e-08 -0.0065747915 0 1237400 -0.0065747915 -0.0065747915 4.2891323e-09 1.6892347e-07 -1.3824841e-07 -1.7807659e-08 -0.0065747915 0 1237500 -0.0065747915 -0.0065747915 4.1942506e-09 1.6545608e-07 -1.3541796e-07 -1.7455363e-08 -0.0065747915 0 1237600 -0.0065747916 -0.0065747916 4.1016298e-09 1.6208554e-07 -1.3266681e-07 -1.7113841e-08 -0.0065747916 0 1237700 -0.0065747916 -0.0065747916 4.0112316e-09 1.5880884e-07 -1.2999247e-07 -1.6782675e-08 -0.0065747916 0 1237800 -0.0065747916 -0.0065747916 3.9230173e-09 1.5562303e-07 -1.273925e-07 -1.6461483e-08 -0.0065747916 0 1237900 -0.0065747916 -0.0065747916 3.8369363e-09 1.525253e-07 -1.248646e-07 -1.6149889e-08 -0.0065747916 0 1238000 -0.0065747916 -0.0065747916 3.7529485e-09 1.4951287e-07 -1.2240648e-07 -1.5847547e-08 -0.0065747916 0 1238100 -0.0065747916 -0.0065747916 3.6710226e-09 1.4658312e-07 -1.2001597e-07 -1.5554088e-08 -0.0065747916 0 1238200 -0.0065747916 -0.0065747916 3.5911038e-09 1.4373349e-07 -1.1769095e-07 -1.5269223e-08 -0.0065747916 0 1238300 -0.0065747917 -0.0065747917 3.513166e-09 1.4096148e-07 -1.154294e-07 -1.4992581e-08 -0.0065747917 0 1238400 -0.0065747917 -0.0065747917 3.4371454e-09 1.382647e-07 -1.1322933e-07 -1.4723925e-08 -0.0065747917 0 1238500 -0.0065747917 -0.0065747917 3.3630106e-09 1.3564083e-07 -1.1108885e-07 -1.4462949e-08 -0.0065747917 0 1238600 -0.0065747917 -0.0065747917 3.2907242e-09 1.3308763e-07 -1.090061e-07 -1.4209358e-08 -0.0065747917 0 1238700 -0.0065747917 -0.0065747917 3.2202453e-09 1.3060293e-07 -1.069793e-07 -1.39629e-08 -0.0065747917 0 1238800 -0.0065747917 -0.0065747917 3.1515218e-09 1.2818463e-07 -1.0500674e-07 -1.372333e-08 -0.0065747917 0 1238900 -0.0065747917 -0.0065747917 3.0845239e-09 1.2583071e-07 -1.0308673e-07 -1.3490406e-08 -0.0065747917 0 1239000 -0.0065747917 -0.0065747917 3.0192046e-09 1.2353919e-07 -1.0121769e-07 -1.3263891e-08 -0.0065747917 0 1239100 -0.0065747918 -0.0065747918 2.9555239e-09 1.2130817e-07 -9.9398032e-08 -1.3043569e-08 -0.0065747918 0 1239200 -0.0065747918 -0.0065747918 2.8934384e-09 1.1913582e-07 -9.7626274e-08 -1.2829229e-08 -0.0065747918 0 1239300 -0.0065747918 -0.0065747918 2.8329301e-09 1.1702036e-07 -9.5900922e-08 -1.2620644e-08 -0.0065747918 0 1239400 -0.0065747918 -0.0065747918 2.773942e-09 1.1496006e-07 -9.4220597e-08 -1.2417641e-08 -0.0065747918 0 1239500 -0.0065747918 -0.0065747918 2.7164403e-09 1.1295326e-07 -9.2583921e-08 -1.2220021e-08 -0.0065747918 0 1239600 -0.0065747918 -0.0065747918 2.6603854e-09 1.1099835e-07 -9.0989581e-08 -1.2027616e-08 -0.0065747918 0 1239700 -0.0065747918 -0.0065747918 2.6057439e-09 1.0909376e-07 -8.943629e-08 -1.184024e-08 -0.0065747918 0 1239800 -0.0065747918 -0.0065747918 2.5524883e-09 1.0723801e-07 -8.7922821e-08 -1.1657727e-08 -0.0065747918 0 1239900 -0.0065747918 -0.0065747918 2.5005748e-09 1.0542961e-07 -8.6447971e-08 -1.1479914e-08 -0.0065747918 0 1240000 -0.0065747919 -0.0065747919 2.4499592e-09 1.0366715e-07 -8.5010597e-08 -1.1306672e-08 -0.0065747919 0 1240100 -0.0065747919 -0.0065747919 2.4006405e-09 1.0194926e-07 -8.3609548e-08 -1.113779e-08 -0.0065747919 0 1240200 -0.0065747919 -0.0065747919 2.3525536e-09 1.0027463e-07 -8.2243776e-08 -1.0973192e-08 -0.0065747919 0 1240300 -0.0065747919 -0.0065747919 2.3056756e-09 9.8641959e-08 -8.0912211e-08 -1.0812722e-08 -0.0065747919 0 1240400 -0.0065747919 -0.0065747919 2.259985e-09 9.7050032e-08 -7.9613861e-08 -1.0656216e-08 -0.0065747919 0 1240500 -0.0065747919 -0.0065747919 2.215439e-09 9.5497621e-08 -7.8347717e-08 -1.0503586e-08 -0.0065747919 0 1240600 -0.0065747919 -0.0065747919 2.1720158e-09 9.3983574e-08 -7.7112841e-08 -1.0354685e-08 -0.0065747919 0 1240700 -0.0065747919 -0.0065747919 2.1296785e-09 9.250676e-08 -7.5908313e-08 -1.0209411e-08 -0.0065747919 0 1240800 -0.0065747919 -0.0065747919 2.0883987e-09 9.1066096e-08 -7.4733249e-08 -1.006765e-08 -0.0065747919 0 1240900 -0.0065747919 -0.0065747919 2.0481533e-09 8.9660507e-08 -7.3586769e-08 -9.9292777e-09 -0.0065747919 0 1241000 -0.0065747919 -0.0065747919 2.0089286e-09 8.8289014e-08 -7.2468039e-08 -9.7941896e-09 -0.0065747919 0 1241100 -0.006574792 -0.006574792 1.9706656e-09 8.6950581e-08 -7.1376274e-08 -9.6623101e-09 -0.006574792 0 1241200 -0.006574792 -0.006574792 1.93336e-09 8.5644274e-08 -7.0310679e-08 -9.533515e-09 -0.006574792 0 1241300 -0.006574792 -0.006574792 1.8969827e-09 8.4369153e-08 -6.9270488e-08 -9.4077171e-09 -0.006574792 0 1241400 -0.006574792 -0.006574792 1.8615112e-09 8.3124329e-08 -6.8254973e-08 -9.2848223e-09 -0.006574792 0 1241500 -0.006574792 -0.006574792 1.8269093e-09 8.1908916e-08 -6.7263429e-08 -9.1647589e-09 -0.006574792 0 1241600 -0.006574792 -0.006574792 1.7931693e-09 8.0722091e-08 -6.6295157e-08 -9.0474268e-09 -0.006574792 0 1241700 -0.006574792 -0.006574792 1.7602594e-09 7.9563019e-08 -6.5349501e-08 -8.93274e-09 -0.006574792 0 1241800 -0.006574792 -0.006574792 1.7281613e-09 7.8430924e-08 -6.4425811e-08 -8.820629e-09 -0.006574792 0 1241900 -0.006574792 -0.006574792 1.6968511e-09 7.7325022e-08 -6.3523457e-08 -8.7110116e-09 -0.006574792 0 1242000 -0.006574792 -0.006574792 1.6663059e-09 7.6244586e-08 -6.2641841e-08 -8.6038278e-09 -0.006574792 0 1242100 -0.006574792 -0.006574792 1.6365069e-09 7.5188888e-08 -6.1780366e-08 -8.4990015e-09 -0.006574792 0 1242200 -0.0065747921 -0.0065747921 1.6074341e-09 7.4157225e-08 -6.0938479e-08 -8.3964444e-09 -0.0065747921 0 1242300 -0.0065747921 -0.0065747921 1.5790737e-09 7.314894e-08 -6.0115613e-08 -8.2961061e-09 -0.0065747921 0 1242400 -0.0065747921 -0.0065747921 1.5513958e-09 7.2163353e-08 -5.931124e-08 -8.1979252e-09 -0.0065747921 0 1242500 -0.0065747921 -0.0065747921 1.5243806e-09 7.1199851e-08 -5.8524862e-08 -8.1018478e-09 -0.0065747921 0 1242600 -0.0065747921 -0.0065747921 1.4980281e-09 7.0257809e-08 -5.7755938e-08 -8.0077862e-09 -0.0065747921 0 1242700 -0.0065747921 -0.0065747921 1.4723078e-09 6.933664e-08 -5.7004012e-08 -7.915705e-09 -0.0065747921 0 1242800 -0.0065747921 -0.0065747921 1.4471972e-09 6.8435747e-08 -5.6268605e-08 -7.8255502e-09 -0.0065747921 0 1242895 -0.0065747921 -0.0065747921 1.423898e-09 6.7598186e-08 -5.5584861e-08 -7.741631e-09 -0.0065747921 0 Loop time of 43.5044 on 1 procs for 10000 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657479000334 -0.00657479210617 -0.00657479210624 Force two-norm initial, final = 4.7297e-06 2.77719e-07 Force max component initial, final = 3.62351e-06 6.51288e-08 Final line search alpha, max atom move = 1 6.51288e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.723 | 39.723 | 39.723 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95733 | 0.95733 | 0.95733 | 0.0 | 2.20 Output | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.05 Modify | 0.03137 | 0.03137 | 0.03137 | 0.0 | 0.07 Other | | 2.769 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242895 -0.0065744813 -0.0065744813 0.00041261979 -0.00095666106 0.00095630929 0.0012382111 -0.0065744813 0 1242900 -0.0065744814 -0.0065744814 0.00020003306 -0.00079307521 0.00063108188 0.00076209251 -0.0065744814 0 1243000 -0.0065744816 -0.0065744816 1.3035535e-08 -1.5317762e-06 1.4324605e-06 1.3842229e-07 -0.0065744816 0 1243100 -0.0065744816 -0.0065744816 1.350434e-08 5.6962755e-07 -4.6076851e-07 -6.8346022e-08 -0.0065744816 0 1243200 -0.0065744817 -0.0065744817 1.3307301e-08 5.6030845e-07 -4.5430045e-07 -6.6086093e-08 -0.0065744817 0 1243300 -0.0065744818 -0.0065744818 1.3103292e-08 5.4571834e-07 -4.4238676e-07 -6.4021708e-08 -0.0065744818 0 1243400 -0.0065744818 -0.0065744818 1.2895507e-08 5.3156286e-07 -4.3083079e-07 -6.204555e-08 -0.0065744818 0 1243500 -0.0065744819 -0.0065744819 1.2684733e-08 5.1784351e-07 -4.1963678e-07 -6.0152527e-08 -0.0065744819 0 1243600 -0.006574482 -0.006574482 1.2471677e-08 5.0454596e-07 -4.0879247e-07 -5.8338453e-08 -0.006574482 0 1243700 -0.006574482 -0.006574482 1.2256995e-08 4.9165634e-07 -3.9828598e-07 -5.6599368e-08 -0.006574482 0 1243800 -0.0065744821 -0.0065744821 1.2041262e-08 4.7916123e-07 -3.8810589e-07 -5.4931549e-08 -0.0065744821 0 1243900 -0.0065744821 -0.0065744821 1.1825015e-08 4.6704769e-07 -3.7824117e-07 -5.3331476e-08 -0.0065744821 0 1244000 -0.0065744822 -0.0065744822 1.1608734e-08 4.553032e-07 -3.6868117e-07 -5.1795827e-08 -0.0065744822 0 1244100 -0.0065744822 -0.0065744822 1.1392842e-08 4.4391568e-07 -3.5941567e-07 -5.0321483e-08 -0.0065744822 0 1244200 -0.0065744823 -0.0065744823 1.117774e-08 4.3287345e-07 -3.5043476e-07 -4.8905467e-08 -0.0065744823 0 1244300 -0.0065744823 -0.0065744823 1.0963768e-08 4.2216524e-07 -3.4172894e-07 -4.7545e-08 -0.0065744823 0 1244400 -0.0065744823 -0.0065744823 1.0751243e-08 4.1178016e-07 -3.3328899e-07 -4.6237441e-08 -0.0065744823 0 1244500 -0.0065744824 -0.0065744824 1.0540458e-08 4.0170768e-07 -3.2510604e-07 -4.4980261e-08 -0.0065744824 0 1244600 -0.0065744824 -0.0065744824 1.0331634e-08 3.9193763e-07 -3.1717158e-07 -4.3771148e-08 -0.0065744824 0 1244700 -0.0065744825 -0.0065744825 1.0125002e-08 3.8246018e-07 -3.0947733e-07 -4.2607845e-08 -0.0065744825 0 1244800 -0.0065744825 -0.0065744825 9.9207624e-09 3.7326585e-07 -3.0201532e-07 -4.1488243e-08 -0.0065744825 0 1244900 -0.0065744825 -0.0065744825 9.7190869e-09 3.6434548e-07 -2.947779e-07 -4.041032e-08 -0.0065744825 0 1245000 -0.0065744826 -0.0065744826 9.5201064e-09 3.5569017e-07 -2.8775764e-07 -3.9372217e-08 -0.0065744826 0 1245100 -0.0065744826 -0.0065744826 9.3239633e-09 3.4729139e-07 -2.809474e-07 -3.8372106e-08 -0.0065744826 0 1245200 -0.0065744826 -0.0065744826 9.1307636e-09 3.3914086e-07 -2.7434026e-07 -3.7408307e-08 -0.0065744826 0 1245300 -0.0065744827 -0.0065744827 8.9406001e-09 3.3123059e-07 -2.6792959e-07 -3.6479197e-08 -0.0065744827 0 1245400 -0.0065744827 -0.0065744827 8.7535423e-09 3.2355284e-07 -2.6170895e-07 -3.5583256e-08 -0.0065744827 0 1245500 -0.0065744827 -0.0065744827 8.5696624e-09 3.1610014e-07 -2.5567214e-07 -3.471902e-08 -0.0065744827 0 1245600 -0.0065744828 -0.0065744828 8.3890122e-09 3.0886531e-07 -2.4981315e-07 -3.3885123e-08 -0.0065744828 0 1245700 -0.0065744828 -0.0065744828 8.2116263e-09 3.0184134e-07 -2.4412622e-07 -3.3080234e-08 -0.0065744828 0 1245800 -0.0065744828 -0.0065744828 8.0375239e-09 2.9502149e-07 -2.3860576e-07 -3.2303157e-08 -0.0065744828 0 1245900 -0.0065744829 -0.0065744829 7.8667384e-09 2.8839929e-07 -2.3324638e-07 -3.1552689e-08 -0.0065744829 0 1246000 -0.0065744829 -0.0065744829 7.6992699e-09 2.8196839e-07 -2.2804288e-07 -3.0827701e-08 -0.0065744829 0 1246100 -0.0065744829 -0.0065744829 7.5351274e-09 2.7572274e-07 -2.2299023e-07 -3.0127134e-08 -0.0065744829 0 1246200 -0.0065744829 -0.0065744829 7.3743038e-09 2.6965644e-07 -2.1808357e-07 -2.9449964e-08 -0.0065744829 0 1246300 -0.006574483 -0.006574483 7.216785e-09 2.6376382e-07 -2.1331821e-07 -2.8795249e-08 -0.006574483 0 1246400 -0.006574483 -0.006574483 7.0625588e-09 2.5803936e-07 -2.0868963e-07 -2.8162051e-08 -0.006574483 0 1246500 -0.006574483 -0.006574483 6.9115979e-09 2.5247778e-07 -2.0419347e-07 -2.7549515e-08 -0.006574483 0 1246600 -0.006574483 -0.006574483 6.763882e-09 2.4707392e-07 -1.9982548e-07 -2.6956793e-08 -0.006574483 0 1246700 -0.006574483 -0.006574483 6.6193721e-09 2.4182281e-07 -1.9558159e-07 -2.6383106e-08 -0.006574483 0 1246800 -0.0065744831 -0.0065744831 6.4780424e-09 2.3671966e-07 -1.9145785e-07 -2.5827682e-08 -0.0065744831 0 1246900 -0.0065744831 -0.0065744831 6.3398447e-09 2.3175983e-07 -1.8745047e-07 -2.528982e-08 -0.0065744831 0 1247000 -0.0065744831 -0.0065744831 6.2047547e-09 2.2693883e-07 -1.8355575e-07 -2.4768811e-08 -0.0065744831 0 1247100 -0.0065744831 -0.0065744831 6.0727136e-09 2.222523e-07 -1.7977014e-07 -2.4264019e-08 -0.0065744831 0 1247200 -0.0065744832 -0.0065744832 5.9436867e-09 2.1769607e-07 -1.760902e-07 -2.3774809e-08 -0.0065744832 0 1247300 -0.0065744832 -0.0065744832 5.8176243e-09 2.1326607e-07 -1.7251261e-07 -2.330059e-08 -0.0065744832 0 1247400 -0.0065744832 -0.0065744832 5.6944796e-09 2.0895839e-07 -1.6903416e-07 -2.2840785e-08 -0.0065744832 0 1247500 -0.0065744832 -0.0065744832 5.5742e-09 2.047692e-07 -1.6565174e-07 -2.239486e-08 -0.0065744832 0 1247600 -0.0065744832 -0.0065744832 5.4567386e-09 2.0069487e-07 -1.6236237e-07 -2.1962284e-08 -0.0065744832 0 1247700 -0.0065744832 -0.0065744832 5.3420438e-09 1.9673182e-07 -1.5916314e-07 -2.1542553e-08 -0.0065744832 0 1247800 -0.0065744833 -0.0065744833 5.2300605e-09 1.9287663e-07 -1.5605123e-07 -2.1135222e-08 -0.0065744833 0 1247900 -0.0065744833 -0.0065744833 5.1207421e-09 1.8912597e-07 -1.5302395e-07 -2.0739793e-08 -0.0065744833 0 1248000 -0.0065744833 -0.0065744833 5.0140275e-09 1.8547664e-07 -1.5007868e-07 -2.0355878e-08 -0.0065744833 0 1248100 -0.0065744833 -0.0065744833 4.9098786e-09 1.8192554e-07 -1.4721289e-07 -1.9983012e-08 -0.0065744833 0 1248200 -0.0065744833 -0.0065744833 4.8082316e-09 1.7846963e-07 -1.4442411e-07 -1.962083e-08 -0.0065744833 0 1248300 -0.0065744833 -0.0065744833 4.709031e-09 1.7510604e-07 -1.4171e-07 -1.9268944e-08 -0.0065744833 0 1248400 -0.0065744834 -0.0065744834 4.6122327e-09 1.7183194e-07 -1.3906826e-07 -1.8926981e-08 -0.0065744834 0 1248500 -0.0065744834 -0.0065744834 4.5177753e-09 1.686446e-07 -1.3649667e-07 -1.8594603e-08 -0.0065744834 0 1248600 -0.0065744834 -0.0065744834 4.4256167e-09 1.655414e-07 -1.3399309e-07 -1.8271453e-08 -0.0065744834 0 1248700 -0.0065744834 -0.0065744834 4.335705e-09 1.6251978e-07 -1.3155545e-07 -1.7957219e-08 -0.0065744834 0 1248800 -0.0065744834 -0.0065744834 4.2479788e-09 1.5957729e-07 -1.2918175e-07 -1.7651599e-08 -0.0065744834 0 1248900 -0.0065744834 -0.0065744834 4.1623941e-09 1.5671153e-07 -1.2687004e-07 -1.7354298e-08 -0.0065744834 0 1249000 -0.0065744835 -0.0065744835 4.0789125e-09 1.539202e-07 -1.2461845e-07 -1.7065009e-08 -0.0065744835 0 1249100 -0.0065744835 -0.0065744835 3.9974611e-09 1.5120105e-07 -1.2242519e-07 -1.6783486e-08 -0.0065744835 0 1249200 -0.0065744835 -0.0065744835 3.9180099e-09 1.4855195e-07 -1.2028847e-07 -1.6509454e-08 -0.0065744835 0 1249300 -0.0065744835 -0.0065744835 3.8405064e-09 1.4597079e-07 -1.1820661e-07 -1.624266e-08 -0.0065744835 0 1249400 -0.0065744835 -0.0065744835 3.7648996e-09 1.4345553e-07 -1.1617796e-07 -1.5982872e-08 -0.0065744835 0 1249500 -0.0065744835 -0.0065744835 3.6911527e-09 1.4100423e-07 -1.1420094e-07 -1.5729835e-08 -0.0065744835 0 1249600 -0.0065744835 -0.0065744835 3.6192105e-09 1.3861498e-07 -1.12274e-07 -1.5483347e-08 -0.0065744835 0 1249700 -0.0065744836 -0.0065744836 3.549029e-09 1.3628595e-07 -1.1039566e-07 -1.5243197e-08 -0.0065744836 0 1249800 -0.0065744836 -0.0065744836 3.4805703e-09 1.3401535e-07 -1.0856447e-07 -1.5009171e-08 -0.0065744836 0 1249900 -0.0065744836 -0.0065744836 3.413789e-09 1.3180149e-07 -1.0677906e-07 -1.478106e-08 -0.0065744836 0 1250000 -0.0065744836 -0.0065744836 3.3486439e-09 1.2964266e-07 -1.0503805e-07 -1.4558671e-08 -0.0065744836 0 1250100 -0.0065744836 -0.0065744836 3.2850886e-09 1.2753727e-07 -1.0334014e-07 -1.4341861e-08 -0.0065744836 0 1250200 -0.0065744836 -0.0065744836 3.2230848e-09 1.2548376e-07 -1.0168409e-07 -1.4130411e-08 -0.0065744836 0 1250300 -0.0065744836 -0.0065744836 3.1626011e-09 1.2348061e-07 -1.0006864e-07 -1.3924159e-08 -0.0065744836 0 1250400 -0.0065744836 -0.0065744836 3.1035887e-09 1.2152634e-07 -9.8492629e-08 -1.372295e-08 -0.0065744836 0 1250500 -0.0065744837 -0.0065744837 3.0460205e-09 1.1961957e-07 -9.6954895e-08 -1.3526611e-08 -0.0065744837 0 1250600 -0.0065744837 -0.0065744837 2.9898495e-09 1.1775889e-07 -9.5454339e-08 -1.3335005e-08 -0.0065744837 0 1250700 -0.0065744837 -0.0065744837 2.9350379e-09 1.1594299e-07 -9.3989883e-08 -1.3147993e-08 -0.0065744837 0 1250800 -0.0065744837 -0.0065744837 2.8815602e-09 1.1417057e-07 -9.2560475e-08 -1.2965411e-08 -0.0065744837 0 1250900 -0.0065744837 -0.0065744837 2.8293756e-09 1.1244037e-07 -9.116511e-08 -1.2787136e-08 -0.0065744837 0 1251000 -0.0065744837 -0.0065744837 2.7784604e-09 1.1075123e-07 -8.9802814e-08 -1.2613033e-08 -0.0065744837 0 1251100 -0.0065744837 -0.0065744837 2.7287645e-09 1.0910191e-07 -8.8472643e-08 -1.2442973e-08 -0.0065744837 0 1251200 -0.0065744837 -0.0065744837 2.6802669e-09 1.0749132e-07 -8.7173684e-08 -1.2276839e-08 -0.0065744837 0 1251300 -0.0065744838 -0.0065744838 2.6329365e-09 1.0591836e-07 -8.5905031e-08 -1.2114517e-08 -0.0065744838 0 1251400 -0.0065744838 -0.0065744838 2.5867414e-09 1.0438194e-07 -8.4665836e-08 -1.1955883e-08 -0.0065744838 0 1251500 -0.0065744838 -0.0065744838 2.5416549e-09 1.0288106e-07 -8.345526e-08 -1.1800834e-08 -0.0065744838 0 1251600 -0.0065744838 -0.0065744838 2.4976336e-09 1.0141468e-07 -8.2272502e-08 -1.1649273e-08 -0.0065744838 0 1251700 -0.0065744838 -0.0065744838 2.4546567e-09 9.9981855e-08 -8.1116787e-08 -1.1501097e-08 -0.0065744838 0 1251800 -0.0065744838 -0.0065744838 2.4127178e-09 9.8581652e-08 -7.9987336e-08 -1.1356163e-08 -0.0065744838 0 1251900 -0.0065744838 -0.0065744838 2.3717671e-09 9.7213147e-08 -7.8883421e-08 -1.1214425e-08 -0.0065744838 0 1252000 -0.0065744838 -0.0065744838 2.3317828e-09 9.5875463e-08 -7.7804332e-08 -1.1075782e-08 -0.0065744838 0 1252100 -0.0065744838 -0.0065744838 2.2927272e-09 9.4567738e-08 -7.6749397e-08 -1.094016e-08 -0.0065744838 0 1252200 -0.0065744839 -0.0065744839 2.2546005e-09 9.3289156e-08 -7.5717933e-08 -1.0807422e-08 -0.0065744839 0 1252300 -0.0065744839 -0.0065744839 2.2173716e-09 9.2038912e-08 -7.4709278e-08 -1.0677519e-08 -0.0065744839 0 1252400 -0.0065744839 -0.0065744839 2.1810047e-09 9.0816213e-08 -7.3722828e-08 -1.0550371e-08 -0.0065744839 0 1252500 -0.0065744839 -0.0065744839 2.1454872e-09 8.9620319e-08 -7.2757953e-08 -1.0425905e-08 -0.0065744839 0 1252600 -0.0065744839 -0.0065744839 2.1107939e-09 8.8450493e-08 -7.1814074e-08 -1.0304037e-08 -0.0065744839 0 1252700 -0.0065744839 -0.0065744839 2.0769007e-09 8.730602e-08 -7.089062e-08 -1.0184698e-08 -0.0065744839 0 1252800 -0.0065744839 -0.0065744839 2.0437991e-09 8.6186222e-08 -6.9987023e-08 -1.0067802e-08 -0.0065744839 0 1252895 -0.0065744839 -0.0065744839 2.0130433e-09 8.5144643e-08 -6.9146532e-08 -9.9589806e-09 -0.0065744839 0 Loop time of 42.6045 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657448130292 -0.006574483921 -0.00657448392109 Force two-norm initial, final = 4.91981e-06 3.11919e-07 Force max component initial, final = 3.26624e-06 7.38872e-08 Final line search alpha, max atom move = 1 7.38872e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.077 | 38.077 | 38.077 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2988 | 1.2988 | 1.2988 | 0.0 | 3.05 Output | 0.040153 | 0.040153 | 0.040153 | 0.0 | 0.09 Modify | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.03 Other | | 3.178 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252895 -0.0065741651 -0.0065741651 0.00042401964 -0.0009371615 0.00093849671 0.0012707237 -0.0065741651 0 1252900 -0.0065741652 -0.0065741652 0.00020557156 -0.00078063671 0.00061544154 0.00078190986 -0.0065741652 0 1253000 -0.0065741654 -0.0065741654 1.5708824e-08 -1.4296993e-06 1.3438349e-06 1.3299095e-07 -0.0065741654 0 1253100 -0.0065741654 -0.0065741654 1.6172024e-08 6.3139427e-07 -5.0549942e-07 -7.7378781e-08 -0.0065741654 0 1253200 -0.0065741655 -0.0065741655 1.591669e-08 6.2049812e-07 -4.978708e-07 -7.4877251e-08 -0.0065741655 0 1253300 -0.0065741656 -0.0065741656 1.5655364e-08 6.0448791e-07 -4.8493554e-07 -7.2586274e-08 -0.0065741656 0 1253400 -0.0065741657 -0.0065741657 1.5391437e-08 5.8895556e-07 -4.7238946e-07 -7.0391786e-08 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-1.0563572e-07 -1.5423427e-08 -0.0065741678 0 1260800 -0.0065741678 -0.0065741678 3.4784366e-09 1.2971586e-07 -1.0406649e-07 -1.5214064e-08 -0.0065741678 0 1260900 -0.0065741678 -0.0065741678 3.4174953e-09 1.2779633e-07 -1.0253429e-07 -1.500956e-08 -0.0065741678 0 1261000 -0.0065741678 -0.0065741678 3.3580112e-09 1.259219e-07 -1.0103807e-07 -1.4809801e-08 -0.0065741678 0 1261100 -0.0065741678 -0.0065741678 3.2999621e-09 1.2409128e-07 -9.9576779e-08 -1.4614612e-08 -0.0065741678 0 1261200 -0.0065741678 -0.0065741678 3.2432847e-09 1.2230321e-07 -9.8149468e-08 -1.4423883e-08 -0.0065741678 0 1261300 -0.0065741679 -0.0065741679 3.1879735e-09 1.2055652e-07 -9.6755134e-08 -1.4237462e-08 -0.0065741679 0 1261400 -0.0065741679 -0.0065741679 3.1339735e-09 1.1885002e-07 -9.5392867e-08 -1.4055237e-08 -0.0065741679 0 1261500 -0.0065741679 -0.0065741679 3.0812491e-09 1.1718259e-07 -9.4061769e-08 -1.3877074e-08 -0.0065741679 0 1261600 -0.0065741679 -0.0065741679 3.0297797e-09 1.1555313e-07 -9.2760934e-08 -1.3702858e-08 -0.0065741679 0 1261700 -0.0065741679 -0.0065741679 2.9795227e-09 1.1396058e-07 -9.1489543e-08 -1.3532472e-08 -0.0065741679 0 1261800 -0.0065741679 -0.0065741679 2.9304411e-09 1.1240391e-07 -9.0246769e-08 -1.3365816e-08 -0.0065741679 0 1261900 -0.0065741679 -0.0065741679 2.8825105e-09 1.1088212e-07 -8.9031814e-08 -1.3202772e-08 -0.0065741679 0 1262000 -0.006574168 -0.006574168 2.8357188e-09 1.0939426e-07 -8.784389e-08 -1.3043215e-08 -0.006574168 0 1262100 -0.006574168 -0.006574168 2.790007e-09 1.0793937e-07 -8.6682266e-08 -1.2887087e-08 -0.006574168 0 1262200 -0.006574168 -0.006574168 2.745354e-09 1.0651657e-07 -8.5546226e-08 -1.2734281e-08 -0.006574168 0 1262300 -0.006574168 -0.006574168 2.7017443e-09 1.0512496e-07 -8.4435042e-08 -1.2584681e-08 -0.006574168 0 1262400 -0.006574168 -0.006574168 2.659132e-09 1.0376368e-07 -8.334806e-08 -1.243822e-08 -0.006574168 0 1262500 -0.006574168 -0.006574168 2.6175087e-09 1.0243191e-07 -8.2284593e-08 -1.2294795e-08 -0.006574168 0 1262600 -0.006574168 -0.006574168 2.5768414e-09 1.0112886e-07 -8.1244014e-08 -1.215432e-08 -0.006574168 0 1262700 -0.006574168 -0.006574168 2.5370992e-09 9.9853738e-08 -8.0225708e-08 -1.2016732e-08 -0.006574168 0 1262800 -0.006574168 -0.006574168 2.498265e-09 9.8605795e-08 -7.9229069e-08 -1.1881931e-08 -0.006574168 0 1262895 -0.0065741681 -0.0065741681 2.4621912e-09 9.7444767e-08 -7.8301796e-08 -1.1756397e-08 -0.0065741681 0 Loop time of 43.1269 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657416509443 -0.00657416805796 -0.00657416805808 Force two-norm initial, final = 4.93591e-06 3.39928e-07 Force max component initial, final = 3.35209e-06 8.06917e-08 Final line search alpha, max atom move = 1 8.06917e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.099 | 39.099 | 39.099 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67462 | 0.67462 | 0.67462 | 0.0 | 1.56 Output | 0.056284 | 0.056284 | 0.056284 | 0.0 | 0.13 Modify | 0.092424 | 0.092424 | 0.092424 | 0.0 | 0.21 Other | | 3.205 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262895 -0.0065738429 -0.0065738429 0.00043317831 -0.00091639982 0.00091932004 0.0012966147 -0.0065738429 0 1262900 -0.006573843 -0.006573843 0.00021002423 -0.00076681866 0.00059923211 0.00079765924 -0.006573843 0 1263000 -0.0065738432 -0.0065738432 1.8457708e-08 -1.3322871e-06 1.260107e-06 1.2755326e-07 -0.0065738432 0 1263100 -0.0065738433 -0.0065738433 1.8905228e-08 6.8522534e-07 -5.4312621e-07 -8.5383446e-08 -0.0065738433 0 1263200 -0.0065738434 -0.0065738434 1.858569e-08 6.7290565e-07 -5.3447739e-07 -8.2671193e-08 -0.0065738434 0 1263300 -0.0065738434 -0.0065738434 1.8261524e-08 6.5563341e-07 -5.2066634e-07 -8.0182501e-08 -0.0065738434 0 1263400 -0.0065738435 -0.0065738435 1.7936278e-08 6.3887828e-07 -5.0727202e-07 -7.7797418e-08 -0.0065738435 0 1263500 -0.0065738436 -0.0065738436 1.7610722e-08 6.2263838e-07 -4.9429607e-07 -7.5510136e-08 -0.0065738436 0 1263600 -0.0065738437 -0.0065738437 1.7285523e-08 6.0689675e-07 -4.8172435e-07 -7.3315836e-08 -0.0065738437 0 1263700 -0.0065738437 -0.0065738437 1.6961312e-08 5.9163699e-07 -4.6954309e-07 -7.1209954e-08 -0.0065738437 0 1263800 -0.0065738438 -0.0065738438 1.663864e-08 5.7684319e-07 -4.577391e-07 -6.9188176e-08 -0.0065738438 0 1263900 -0.0065738439 -0.0065738439 1.6317987e-08 5.6250005e-07 -4.4629963e-07 -6.7246465e-08 -0.0065738439 0 1264000 -0.0065738439 -0.0065738439 1.5999824e-08 5.4859278e-07 -4.3521236e-07 -6.5380943e-08 -0.0065738439 0 1264100 -0.006573844 -0.006573844 1.5684515e-08 5.3510707e-07 -4.2446549e-07 -6.3588037e-08 -0.006573844 0 1264200 -0.006573844 -0.006573844 1.5372423e-08 5.2202913e-07 -4.1404758e-07 -6.1864278e-08 -0.006573844 0 1264300 -0.0065738441 -0.0065738441 1.5063851e-08 5.093456e-07 -4.039476e-07 -6.0206448e-08 -0.0065738441 0 1264400 -0.0065738441 -0.0065738441 1.4759074e-08 4.9704365e-07 -3.9415495e-07 -5.8611469e-08 -0.0065738441 0 1264500 -0.0065738442 -0.0065738442 1.4458325e-08 4.8511079e-07 -3.8465937e-07 -5.707644e-08 -0.0065738442 0 1264600 -0.0065738442 -0.0065738442 1.41618e-08 4.7353501e-07 -3.7545098e-07 -5.559863e-08 -0.0065738442 0 1264700 -0.0065738443 -0.0065738443 1.386968e-08 4.6230471e-07 -3.6652025e-07 -5.4175421e-08 -0.0065738443 0 1264800 -0.0065738443 -0.0065738443 1.3582122e-08 4.5140869e-07 -3.5785798e-07 -5.2804348e-08 -0.0065738443 0 1264900 -0.0065738444 -0.0065738444 1.329923e-08 4.4083608e-07 -3.4945529e-07 -5.1483092e-08 -0.0065738444 0 1265000 -0.0065738444 -0.0065738444 1.3021116e-08 4.3057644e-07 -3.4130365e-07 -5.0209438e-08 -0.0065738444 0 1265100 -0.0065738445 -0.0065738445 1.2747865e-08 4.2061963e-07 -3.3339477e-07 -4.8981264e-08 -0.0065738445 0 1265200 -0.0065738445 -0.0065738445 1.2479544e-08 4.1095591e-07 -3.2572067e-07 -4.7796611e-08 -0.0065738445 0 1265300 -0.0065738446 -0.0065738446 1.2216185e-08 4.0157581e-07 -3.1827368e-07 -4.6653574e-08 -0.0065738446 0 1265400 -0.0065738446 -0.0065738446 1.1957835e-08 3.9247024e-07 -3.1104638e-07 -4.5550352e-08 -0.0065738446 0 1265500 -0.0065738446 -0.0065738446 1.1704507e-08 3.8363034e-07 -3.0403156e-07 -4.4485257e-08 -0.0065738446 0 1265600 -0.0065738447 -0.0065738447 1.1456203e-08 3.7504763e-07 -2.9722236e-07 -4.3456656e-08 -0.0065738447 0 1265700 -0.0065738447 -0.0065738447 1.1212917e-08 3.6671384e-07 -2.9061205e-07 -4.2463032e-08 -0.0065738447 0 1265800 -0.0065738447 -0.0065738447 1.097465e-08 3.5862106e-07 -2.8419422e-07 -4.1502892e-08 -0.0065738447 0 1265900 -0.0065738448 -0.0065738448 1.0741365e-08 3.5076157e-07 -2.7796261e-07 -4.0574865e-08 -0.0065738448 0 1266000 -0.0065738448 -0.0065738448 1.0513028e-08 3.4312795e-07 -2.7191123e-07 -3.9677631e-08 -0.0065738448 0 1266100 -0.0065738448 -0.0065738448 1.0289602e-08 3.35713e-07 -2.6603427e-07 -3.8809931e-08 -0.0065738448 0 1266200 -0.0065738449 -0.0065738449 1.0071053e-08 3.2850982e-07 -2.6032611e-07 -3.7970546e-08 -0.0065738449 0 1266300 -0.0065738449 -0.0065738449 9.8573112e-09 3.2151166e-07 -2.5478136e-07 -3.7158363e-08 -0.0065738449 0 1266400 -0.0065738449 -0.0065738449 9.6483374e-09 3.1471206e-07 -2.4939478e-07 -3.6372268e-08 -0.0065738449 0 1266500 -0.006573845 -0.006573845 9.4440585e-09 3.0810474e-07 -2.4416132e-07 -3.5611248e-08 -0.006573845 0 1266600 -0.006573845 -0.006573845 9.2444166e-09 3.0168364e-07 -2.3907609e-07 -3.4874301e-08 -0.006573845 0 1266700 -0.006573845 -0.006573845 9.0493428e-09 2.954429e-07 -2.3413439e-07 -3.4160483e-08 -0.006573845 0 1266800 -0.006573845 -0.006573845 8.858766e-09 2.8937687e-07 -2.2933166e-07 -3.3468906e-08 -0.006573845 0 1266900 -0.0065738451 -0.0065738451 8.6726157e-09 2.8348006e-07 -2.2466351e-07 -3.2798701e-08 -0.0065738451 0 1267000 -0.0065738451 -0.0065738451 8.4908182e-09 2.7774718e-07 -2.2012568e-07 -3.2149051e-08 -0.0065738451 0 1267100 -0.0065738451 -0.0065738451 8.3132937e-09 2.7217311e-07 -2.1571406e-07 -3.151917e-08 -0.0065738451 0 1267200 -0.0065738452 -0.0065738452 8.139962e-09 2.6675291e-07 -2.1142469e-07 -3.0908334e-08 -0.0065738452 0 1267300 -0.0065738452 -0.0065738452 7.9707466e-09 2.6148177e-07 -2.0725373e-07 -3.0315799e-08 -0.0065738452 0 1267400 -0.0065738452 -0.0065738452 7.8055746e-09 2.5635509e-07 -2.0319747e-07 -2.9740897e-08 -0.0065738452 0 1267500 -0.0065738452 -0.0065738452 7.6443563e-09 2.5136838e-07 -1.9925233e-07 -2.9182981e-08 -0.0065738452 0 1267600 -0.0065738453 -0.0065738453 7.4870222e-09 2.4651732e-07 -1.9541485e-07 -2.8641407e-08 -0.0065738453 0 1267700 -0.0065738453 -0.0065738453 7.3334798e-09 2.4179771e-07 -1.9168167e-07 -2.8115597e-08 -0.0065738453 0 1267800 -0.0065738453 -0.0065738453 7.1836548e-09 2.3720551e-07 -1.8804957e-07 -2.7604973e-08 -0.0065738453 0 1267900 -0.0065738453 -0.0065738453 7.0374696e-09 2.3273682e-07 -1.8451542e-07 -2.7108992e-08 -0.0065738453 0 1268000 -0.0065738453 -0.0065738453 6.8948483e-09 2.2838783e-07 -1.8107618e-07 -2.6627104e-08 -0.0065738453 0 1268100 -0.0065738454 -0.0065738454 6.7556936e-09 2.2415487e-07 -1.7772894e-07 -2.615885e-08 -0.0065738454 0 1268200 -0.0065738454 -0.0065738454 6.6199503e-09 2.2003443e-07 -1.7447087e-07 -2.5703711e-08 -0.0065738454 0 1268300 -0.0065738454 -0.0065738454 6.487526e-09 2.1602306e-07 -1.7129924e-07 -2.5261243e-08 -0.0065738454 0 1268400 -0.0065738454 -0.0065738454 6.3583478e-09 2.1211744e-07 -1.6821138e-07 -2.4831011e-08 -0.0065738454 0 1268500 -0.0065738455 -0.0065738455 6.2323393e-09 2.0831437e-07 -1.6520477e-07 -2.4412581e-08 -0.0065738455 0 1268600 -0.0065738455 -0.0065738455 6.1094209e-09 2.0461074e-07 -1.6227692e-07 -2.4005549e-08 -0.0065738455 0 1268700 -0.0065738455 -0.0065738455 5.9895311e-09 2.0100355e-07 -1.5942543e-07 -2.3609519e-08 -0.0065738455 0 1268800 -0.0065738455 -0.0065738455 5.872588e-09 1.9748988e-07 -1.56648e-07 -2.3224116e-08 -0.0065738455 0 1268900 -0.0065738455 -0.0065738455 5.7585232e-09 1.9406695e-07 -1.5394238e-07 -2.2848997e-08 -0.0065738455 0 1269000 -0.0065738456 -0.0065738456 5.6472616e-09 1.90732e-07 -1.5130643e-07 -2.2483792e-08 -0.0065738456 0 1269100 -0.0065738456 -0.0065738456 5.5387468e-09 1.8748244e-07 -1.4873801e-07 -2.2128187e-08 -0.0065738456 0 1269200 -0.0065738456 -0.0065738456 5.4328983e-09 1.8431568e-07 -1.4623514e-07 -2.1781847e-08 -0.0065738456 0 1269300 -0.0065738456 -0.0065738456 5.3296446e-09 1.8122927e-07 -1.4379584e-07 -2.1444502e-08 -0.0065738456 0 1269400 -0.0065738456 -0.0065738456 5.2289387e-09 1.7822083e-07 -1.414182e-07 -2.1115809e-08 -0.0065738456 0 1269500 -0.0065738457 -0.0065738457 5.1307073e-09 1.7528804e-07 -1.391004e-07 -2.0795516e-08 -0.0065738457 0 1269600 -0.0065738457 -0.0065738457 5.0348811e-09 1.7242865e-07 -1.3684066e-07 -2.0483345e-08 -0.0065738457 0 1269700 -0.0065738457 -0.0065738457 4.941409e-09 1.6964052e-07 -1.3463727e-07 -2.0179025e-08 -0.0065738457 0 1269800 -0.0065738457 -0.0065738457 4.8502229e-09 1.6692154e-07 -1.3248855e-07 -1.988232e-08 -0.0065738457 0 1269900 -0.0065738457 -0.0065738457 4.761271e-09 1.6426968e-07 -1.303929e-07 -1.9592966e-08 -0.0065738457 0 1270000 -0.0065738457 -0.0065738457 4.6744941e-09 1.6168298e-07 -1.2834876e-07 -1.9310742e-08 -0.0065738457 0 1270100 -0.0065738458 -0.0065738458 4.5898275e-09 1.5915953e-07 -1.2635462e-07 -1.9035424e-08 -0.0065738458 0 1270200 -0.0065738458 -0.0065738458 4.5072339e-09 1.566975e-07 -1.2440901e-07 -1.8766789e-08 -0.0065738458 0 1270300 -0.0065738458 -0.0065738458 4.4266469e-09 1.542951e-07 -1.2251052e-07 -1.8504639e-08 -0.0065738458 0 1270400 -0.0065738458 -0.0065738458 4.3480137e-09 1.5195059e-07 -1.2065779e-07 -1.8248759e-08 -0.0065738458 0 1270500 -0.0065738458 -0.0065738458 4.2712874e-09 1.4966233e-07 -1.1884949e-07 -1.7998971e-08 -0.0065738458 0 1270600 -0.0065738458 -0.0065738458 4.1964115e-09 1.4742865e-07 -1.1708435e-07 -1.7755072e-08 -0.0065738458 0 1270700 -0.0065738459 -0.0065738459 4.1233476e-09 1.4524803e-07 -1.1536109e-07 -1.7516896e-08 -0.0065738459 0 1270800 -0.0065738459 -0.0065738459 4.0520415e-09 1.4311892e-07 -1.1367854e-07 -1.7284258e-08 -0.0065738459 0 1270900 -0.0065738459 -0.0065738459 3.9824531e-09 1.4103987e-07 -1.1203551e-07 -1.7056997e-08 -0.0065738459 0 1271000 -0.0065738459 -0.0065738459 3.9145256e-09 1.3900943e-07 -1.104309e-07 -1.6834954e-08 -0.0065738459 0 1271100 -0.0065738459 -0.0065738459 3.8482301e-09 1.3702624e-07 -1.0886359e-07 -1.6617958e-08 -0.0065738459 0 1271200 -0.0065738459 -0.0065738459 3.78351e-09 1.3508895e-07 -1.0733253e-07 -1.6405882e-08 -0.0065738459 0 1271300 -0.006573846 -0.006573846 3.7203292e-09 1.3319625e-07 -1.058367e-07 -1.6198562e-08 -0.006573846 0 1271400 -0.006573846 -0.006573846 3.6586469e-09 1.3134692e-07 -1.043751e-07 -1.5995874e-08 -0.006573846 0 1271500 -0.006573846 -0.006573846 3.5984235e-09 1.295397e-07 -1.0294676e-07 -1.5797667e-08 -0.006573846 0 1271600 -0.006573846 -0.006573846 3.5396149e-09 1.2777343e-07 -1.0155077e-07 -1.560382e-08 -0.006573846 0 1271700 -0.006573846 -0.006573846 3.4822001e-09 1.2604699e-07 -1.0018619e-07 -1.5414195e-08 -0.006573846 0 1271800 -0.006573846 -0.006573846 3.4261188e-09 1.2435923e-07 -9.885218e-08 -1.5228695e-08 -0.006573846 0 1271900 -0.006573846 -0.006573846 3.3713657e-09 1.2270911e-07 -9.7547857e-08 -1.5047159e-08 -0.006573846 0 1272000 -0.0065738461 -0.0065738461 3.3178771e-09 1.2109557e-07 -9.627242e-08 -1.4869518e-08 -0.0065738461 0 1272100 -0.0065738461 -0.0065738461 3.2656323e-09 1.1951761e-07 -9.5025074e-08 -1.4695637e-08 -0.0065738461 0 1272200 -0.0065738461 -0.0065738461 3.2146009e-09 1.1797425e-07 -9.380503e-08 -1.4525416e-08 -0.0065738461 0 1272300 -0.0065738461 -0.0065738461 3.1647397e-09 1.1646453e-07 -9.2611551e-08 -1.4358759e-08 -0.0065738461 0 1272400 -0.0065738461 -0.0065738461 3.1160277e-09 1.1498755e-07 -9.1443909e-08 -1.4195558e-08 -0.0065738461 0 1272500 -0.0065738461 -0.0065738461 3.0684331e-09 1.1354241e-07 -9.0301391e-08 -1.4035721e-08 -0.0065738461 0 1272600 -0.0065738461 -0.0065738461 3.0219267e-09 1.1212825e-07 -8.9183327e-08 -1.3879145e-08 -0.0065738461 0 1272700 -0.0065738462 -0.0065738462 2.9764731e-09 1.1074422e-07 -8.8089048e-08 -1.3725757e-08 -0.0065738462 0 1272800 -0.0065738462 -0.0065738462 2.932047e-09 1.0938952e-07 -8.7017916e-08 -1.3575464e-08 -0.0065738462 0 1272895 -0.0065738462 -0.0065738462 2.8907698e-09 1.08129e-07 -8.6021216e-08 -1.3435472e-08 -0.0065738462 0 Loop time of 43.1445 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657384293102 -0.00657384617921 -0.00657384617934 Force two-norm initial, final = 4.93677e-06 3.64658e-07 Force max component initial, final = 3.42047e-06 8.59236e-08 Final line search alpha, max atom move = 1 8.59236e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97928 | 0.97928 | 0.97928 | 0.0 | 2.27 Output | 0.0034235 | 0.0034235 | 0.0034235 | 0.0 | 0.01 Modify | 0.072185 | 0.072185 | 0.072185 | 0.0 | 0.17 Other | | 2.995 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272895 -0.0065735164 -0.0065735164 0.00044020014 -0.00089456976 0.00089896763 0.0013162025 -0.0065735164 0 1272900 -0.0065735165 -0.0065735165 0.00021344147 -0.00075178722 0.00058257378 0.00080953785 -0.0065735165 0 1273000 -0.0065735166 -0.0065735166 2.1274962e-08 -1.2365992e-06 1.1787433e-06 1.2168083e-07 -0.0065735166 0 1273100 -0.0065735167 -0.0065735167 2.1698787e-08 7.3449169e-07 -5.7655202e-07 -9.2843306e-08 -0.0065735167 0 1273200 -0.0065735168 -0.0065735168 2.1311387e-08 7.2084454e-07 -5.6697197e-07 -8.9938416e-08 -0.0065735168 0 1273300 -0.0065735169 -0.0065735169 2.0920963e-08 7.024108e-07 -5.5237932e-07 -8.7268585e-08 -0.0065735169 0 1273400 -0.006573517 -0.006573517 2.0531201e-08 6.8453052e-07 -5.3822816e-07 -8.4708754e-08 -0.006573517 0 1273500 -0.0065735171 -0.0065735171 2.01428e-08 6.6720026e-07 -5.2451901e-07 -8.2252855e-08 -0.0065735171 0 1273600 -0.0065735171 -0.0065735171 1.9756432e-08 6.5040192e-07 -5.1123685e-07 -7.9895771e-08 -0.0065735171 0 1273700 -0.0065735172 -0.0065735172 1.937267e-08 6.3411791e-07 -4.9836719e-07 -7.7632713e-08 -0.0065735172 0 1273800 -0.0065735173 -0.0065735173 1.8992025e-08 6.1833128e-07 -4.8589606e-07 -7.5459151e-08 -0.0065735173 0 1273900 -0.0065735174 -0.0065735174 1.8614968e-08 6.0302566e-07 -4.7380996e-07 -7.3370793e-08 -0.0065735174 0 1274000 -0.0065735174 -0.0065735174 1.824189e-08 5.8818524e-07 -4.6209595e-07 -7.1363613e-08 -0.0065735174 0 1274100 -0.0065735175 -0.0065735175 1.7873166e-08 5.7379475e-07 -4.5074149e-07 -6.9433761e-08 -0.0065735175 0 1274200 -0.0065735175 -0.0065735175 1.7509085e-08 5.5983941e-07 -4.3973451e-07 -6.7577646e-08 -0.0065735175 0 1274300 -0.0065735176 -0.0065735176 1.7149939e-08 5.4630502e-07 -4.2906336e-07 -6.579184e-08 -0.0065735176 0 1274400 -0.0065735177 -0.0065735177 1.679595e-08 5.3317778e-07 -4.1871683e-07 -6.4073098e-08 -0.0065735177 0 1274500 -0.0065735177 -0.0065735177 1.6447331e-08 5.2044443e-07 -4.086841e-07 -6.2418341e-08 -0.0065735177 0 1274600 -0.0065735178 -0.0065735178 1.6104241e-08 5.0809212e-07 -3.9895471e-07 -6.0824685e-08 -0.0065735178 0 1274700 -0.0065735178 -0.0065735178 1.5766835e-08 4.9610845e-07 -3.8951859e-07 -5.9289361e-08 -0.0065735178 0 1274800 -0.0065735179 -0.0065735179 1.5435205e-08 4.8448144e-07 -3.8036603e-07 -5.7809794e-08 -0.0065735179 0 1274900 -0.0065735179 -0.0065735179 1.5109468e-08 4.7319952e-07 -3.7148764e-07 -5.6383472e-08 -0.0065735179 0 1275000 -0.006573518 -0.006573518 1.4789676e-08 4.6225151e-07 -3.628744e-07 -5.5008075e-08 -0.006573518 0 1275100 -0.006573518 -0.006573518 1.4475882e-08 4.516266e-07 -3.5451757e-07 -5.3681379e-08 -0.006573518 0 1275200 -0.006573518 -0.006573518 1.4168131e-08 4.4131437e-07 -3.4640871e-07 -5.2401266e-08 -0.006573518 0 1275300 -0.0065735181 -0.0065735181 1.3866423e-08 4.3130473e-07 -3.3853973e-07 -5.1165737e-08 -0.0065735181 0 1275400 -0.0065735181 -0.0065735181 1.3570783e-08 4.2158796e-07 -3.3090274e-07 -4.9972872e-08 -0.0065735181 0 1275500 -0.0065735182 -0.0065735182 1.3281177e-08 4.1215462e-07 -3.234902e-07 -4.8820885e-08 -0.0065735182 0 1275600 -0.0065735182 -0.0065735182 1.299759e-08 4.0299561e-07 -3.1629478e-07 -4.7708057e-08 -0.0065735182 0 1275700 -0.0065735182 -0.0065735182 1.272e-08 3.9410218e-07 -3.0930945e-07 -4.6632728e-08 -0.0065735182 0 1275800 -0.0065735183 -0.0065735183 1.2448357e-08 3.854658e-07 -3.0252736e-07 -4.5593368e-08 -0.0065735183 0 1275900 -0.0065735183 -0.0065735183 1.2182613e-08 3.7707828e-07 -2.9594196e-07 -4.458848e-08 -0.0065735183 0 1276000 -0.0065735184 -0.0065735184 1.1922712e-08 3.689317e-07 -2.895469e-07 -4.3616666e-08 -0.0065735184 0 1276100 -0.0065735184 -0.0065735184 1.1668581e-08 3.6101837e-07 -2.8333603e-07 -4.2676594e-08 -0.0065735184 0 1276200 -0.0065735184 -0.0065735184 1.1420164e-08 3.5333091e-07 -2.7730345e-07 -4.1766968e-08 -0.0065735184 0 1276300 -0.0065735185 -0.0065735185 1.117737e-08 3.4586212e-07 -2.7144342e-07 -4.0886588e-08 -0.0065735185 0 1276400 -0.0065735185 -0.0065735185 1.0940138e-08 3.3860511e-07 -2.6575042e-07 -4.0034279e-08 -0.0065735185 0 1276500 -0.0065735185 -0.0065735185 1.0708368e-08 3.3155318e-07 -2.6021913e-07 -3.9208953e-08 -0.0065735185 0 1276600 -0.0065735186 -0.0065735186 1.0481991e-08 3.2469987e-07 -2.5484437e-07 -3.840953e-08 -0.0065735186 0 1276700 -0.0065735186 -0.0065735186 1.0260902e-08 3.1803892e-07 -2.4962118e-07 -3.7635031e-08 -0.0065735186 0 1276800 -0.0065735186 -0.0065735186 1.0045012e-08 3.1156429e-07 -2.4454476e-07 -3.6884491e-08 -0.0065735186 0 1276900 -0.0065735187 -0.0065735187 9.8342366e-09 3.0527012e-07 -2.3961044e-07 -3.6156974e-08 -0.0065735187 0 1277000 -0.0065735187 -0.0065735187 9.6284813e-09 2.991508e-07 -2.3481374e-07 -3.5451621e-08 -0.0065735187 0 1277100 -0.0065735187 -0.0065735187 9.4276467e-09 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-0.0065735192 0 1279000 -0.0065735192 -0.0065735192 6.419548e-09 2.0624193e-07 -1.6204489e-07 -2.4938396e-08 -0.0065735192 0 1279100 -0.0065735192 -0.0065735192 6.2973513e-09 2.0277072e-07 -1.5932782e-07 -2.4550848e-08 -0.0065735192 0 1279200 -0.0065735192 -0.0065735192 6.1781654e-09 1.9938779e-07 -1.5667994e-07 -2.4173356e-08 -0.0065735192 0 1279300 -0.0065735192 -0.0065735192 6.0619219e-09 1.9609056e-07 -1.5409919e-07 -2.38056e-08 -0.0065735192 0 1279400 -0.0065735193 -0.0065735193 5.9485545e-09 1.9287644e-07 -1.5158356e-07 -2.3447222e-08 -0.0065735193 0 1279500 -0.0065735193 -0.0065735193 5.8379692e-09 1.8974302e-07 -1.4913113e-07 -2.3097978e-08 -0.0065735193 0 1279600 -0.0065735193 -0.0065735193 5.7301109e-09 1.8668784e-07 -1.4673999e-07 -2.2757517e-08 -0.0065735193 0 1279700 -0.0065735193 -0.0065735193 5.6249113e-09 1.8370866e-07 -1.4440835e-07 -2.2425578e-08 -0.0065735193 0 1279800 -0.0065735194 -0.0065735194 5.5222829e-09 1.808032e-07 -1.4213445e-07 -2.2101902e-08 -0.0065735194 0 1279900 -0.0065735194 -0.0065735194 5.4221724e-09 1.7796932e-07 -1.3991659e-07 -2.1786221e-08 -0.0065735194 0 1280000 -0.0065735194 -0.0065735194 5.3245133e-09 1.7520491e-07 -1.3775311e-07 -2.1478259e-08 -0.0065735194 0 1280100 -0.0065735194 -0.0065735194 5.2292391e-09 1.7250795e-07 -1.3564243e-07 -2.1177803e-08 -0.0065735194 0 1280200 -0.0065735194 -0.0065735194 5.1362866e-09 1.6987648e-07 -1.3358301e-07 -2.0884601e-08 -0.0065735194 0 1280300 -0.0065735194 -0.0065735194 5.0456067e-09 1.673086e-07 -1.3157335e-07 -2.0598429e-08 -0.0065735194 0 1280400 -0.0065735195 -0.0065735195 4.9571113e-09 1.6480244e-07 -1.2961202e-07 -2.0319087e-08 -0.0065735195 0 1280500 -0.0065735195 -0.0065735195 4.8707765e-09 1.6235626e-07 -1.2769759e-07 -2.0046337e-08 -0.0065735195 0 1280600 -0.0065735195 -0.0065735195 4.7865247e-09 1.599683e-07 -1.2582872e-07 -1.9780002e-08 -0.0065735195 0 1280700 -0.0065735195 -0.0065735195 4.7043045e-09 1.576369e-07 -1.2400411e-07 -1.9519876e-08 -0.0065735195 0 1280800 -0.0065735195 -0.0065735195 4.6240608e-09 1.5536044e-07 -1.2222248e-07 -1.9265771e-08 -0.0065735195 0 1280900 -0.0065735196 -0.0065735196 4.5457447e-09 1.5313734e-07 -1.204826e-07 -1.9017509e-08 -0.0065735196 0 1281000 -0.0065735196 -0.0065735196 4.469305e-09 1.5096609e-07 -1.1878327e-07 -1.8774909e-08 -0.0065735196 0 1281100 -0.0065735196 -0.0065735196 4.3946849e-09 1.4884522e-07 -1.1712335e-07 -1.8537817e-08 -0.0065735196 0 1281200 -0.0065735196 -0.0065735196 4.321851e-09 1.467733e-07 -1.155017e-07 -1.830605e-08 -0.0065735196 0 1281300 -0.0065735196 -0.0065735196 4.2507395e-09 1.4474894e-07 -1.1391726e-07 -1.8079463e-08 -0.0065735196 0 1281400 -0.0065735196 -0.0065735196 4.1813153e-09 1.4277081e-07 -1.1236897e-07 -1.7857899e-08 -0.0065735196 0 1281500 -0.0065735197 -0.0065735197 4.1135271e-09 1.4083761e-07 -1.1085581e-07 -1.7641223e-08 -0.0065735197 0 1281600 -0.0065735197 -0.0065735197 4.0473365e-09 1.3894809e-07 -1.093768e-07 -1.7429276e-08 -0.0065735197 0 1281700 -0.0065735197 -0.0065735197 3.9826992e-09 1.3710102e-07 -1.0793098e-07 -1.7221935e-08 -0.0065735197 0 1281800 -0.0065735197 -0.0065735197 3.9195625e-09 1.3529521e-07 -1.0651745e-07 -1.701907e-08 -0.0065735197 0 1281900 -0.0065735197 -0.0065735197 3.8579156e-09 1.3352954e-07 -1.0513527e-07 -1.6820528e-08 -0.0065735197 0 1282000 -0.0065735197 -0.0065735197 3.797693e-09 1.3180289e-07 -1.037836e-07 -1.6626211e-08 -0.0065735197 0 1282100 -0.0065735198 -0.0065735198 3.7388617e-09 1.3011418e-07 -1.024616e-07 -1.6435999e-08 -0.0065735198 0 1282200 -0.0065735198 -0.0065735198 3.6813853e-09 1.2846237e-07 -1.0116844e-07 -1.6249773e-08 -0.0065735198 0 1282300 -0.0065735198 -0.0065735198 3.6252315e-09 1.2684644e-07 -9.990334e-08 -1.6067411e-08 -0.0065735198 0 1282400 -0.0065735198 -0.0065735198 3.5703735e-09 1.2526544e-07 -9.8665519e-08 -1.5888805e-08 -0.0065735198 0 1282500 -0.0065735198 -0.0065735198 3.5167555e-09 1.237184e-07 -9.7454258e-08 -1.5713871e-08 -0.0065735198 0 1282600 -0.0065735198 -0.0065735198 3.4643604e-09 1.2220439e-07 -9.6268818e-08 -1.5542488e-08 -0.0065735198 0 1282700 -0.0065735199 -0.0065735199 3.4131528e-09 1.2072253e-07 -9.5108496e-08 -1.5374572e-08 -0.0065735199 0 1282800 -0.0065735199 -0.0065735199 3.3631011e-09 1.1927195e-07 -9.397263e-08 -1.5210018e-08 -0.0065735199 0 1282895 -0.0065735199 -0.0065735199 3.3165956e-09 1.1792211e-07 -9.29156e-08 -1.5056723e-08 -0.0065735199 0 Loop time of 42.9438 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657351638185 -0.00657351988147 -0.00657351988162 Force two-norm initial, final = 4.92394e-06 3.87229e-07 Force max component initial, final = 3.47224e-06 9.01202e-08 Final line search alpha, max atom move = 1 9.01202e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.086 | 39.086 | 39.086 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87523 | 0.87523 | 0.87523 | 0.0 | 2.04 Output | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.06 Modify | 0.031226 | 0.031226 | 0.031226 | 0.0 | 0.07 Other | | 2.927 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282895 -0.006573187 -0.006573187 0.00044517117 -0.00087179339 0.00087755639 0.0013297505 -0.006573187 0 1282900 -0.0065731871 -0.0065731871 0.00021586481 -0.00073565222 0.00056553751 0.00081770913 -0.0065731871 0 1283000 -0.0065731872 -0.0065731872 2.4120859e-08 -1.1425621e-06 1.0995387e-06 1.1538591e-07 -0.0065731872 0 1283100 -0.0065731873 -0.0065731873 2.4514212e-08 7.7959188e-07 -6.062428e-07 -9.9806443e-08 -0.0065731873 0 1283200 -0.0065731874 -0.0065731874 2.4056718e-08 7.6471389e-07 -5.9581729e-07 -9.6726447e-08 -0.0065731874 0 1283300 -0.0065731875 -0.0065731875 2.3598002e-08 7.4521864e-07 -5.8053316e-07 -9.389147e-08 -0.0065731875 0 1283400 -0.0065731876 -0.0065731876 2.3141832e-08 7.2631019e-07 -5.6571253e-07 -9.1172165e-08 -0.0065731876 0 1283500 -0.0065731877 -0.0065731877 2.2688883e-08 7.0798363e-07 -5.5135478e-07 -8.8562202e-08 -0.0065731877 0 1283600 -0.0065731878 -0.0065731878 2.2239763e-08 6.9021975e-07 -5.374442e-07 -8.6056263e-08 -0.0065731878 0 1283700 -0.0065731878 -0.0065731878 2.1795001e-08 6.7299994e-07 -5.2396559e-07 -8.3649352e-08 -0.0065731878 0 1283800 -0.0065731879 -0.0065731879 2.1355066e-08 6.5630627e-07 -5.1090434e-07 -8.1336732e-08 -0.0065731879 0 1283900 -0.006573188 -0.006573188 2.0920372e-08 6.4012138e-07 -4.9824632e-07 -7.9113946e-08 -0.006573188 0 1284000 -0.006573188 -0.006573188 2.0491279e-08 6.2442853e-07 -4.8597794e-07 -7.6976754e-08 -0.006573188 0 1284100 -0.0065731881 -0.0065731881 2.00681e-08 6.0921156e-07 -4.7408608e-07 -7.492118e-08 -0.0065731881 0 1284200 -0.0065731882 -0.0065731882 1.9651115e-08 5.9445486e-07 -4.625581e-07 -7.2943417e-08 -0.0065731882 0 1284300 -0.0065731882 -0.0065731882 1.9240546e-08 5.8014332e-07 -4.513818e-07 -7.1039885e-08 -0.0065731882 0 1284400 -0.0065731883 -0.0065731883 1.8836578e-08 5.6626239e-07 -4.4054543e-07 -6.920723e-08 -0.0065731883 0 1284500 -0.0065731883 -0.0065731883 1.8439389e-08 5.5279803e-07 -4.3003765e-07 -6.7442216e-08 -0.0065731883 0 1284600 -0.0065731884 -0.0065731884 1.8049096e-08 5.3973661e-07 -4.1984752e-07 -6.5741798e-08 -0.0065731884 0 1284700 -0.0065731885 -0.0065731885 1.7665806e-08 5.2706502e-07 -4.0996449e-07 -6.410311e-08 -0.0065731885 0 1284800 -0.0065731885 -0.0065731885 1.7289593e-08 5.1477058e-07 -4.0037838e-07 -6.2523422e-08 -0.0065731885 0 1284900 -0.0065731886 -0.0065731886 1.6920519e-08 5.0284105e-07 -3.9107938e-07 -6.1000114e-08 -0.0065731886 0 1285000 -0.0065731886 -0.0065731886 1.6558612e-08 4.912646e-07 -3.8205801e-07 -5.9530756e-08 -0.0065731886 0 1285100 -0.0065731887 -0.0065731887 1.6203893e-08 4.800298e-07 -3.7330512e-07 -5.8113001e-08 -0.0065731887 0 1285200 -0.0065731887 -0.0065731887 1.5856359e-08 4.691256e-07 -3.648119e-07 -5.6744629e-08 -0.0065731887 0 1285300 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-0.0065731891 1.2766955e-08 3.7608919e-07 -2.9242693e-07 -4.5361395e-08 -0.0065731891 0 1286300 -0.0065731891 -0.0065731891 1.2495026e-08 3.6819112e-07 -2.8628834e-07 -4.4417704e-08 -0.0065731891 0 1286400 -0.0065731892 -0.0065731892 1.2229459e-08 3.605169e-07 -2.8032463e-07 -4.3503901e-08 -0.0065731892 0 1286500 -0.0065731892 -0.0065731892 1.1970136e-08 3.5305947e-07 -2.7453022e-07 -4.261884e-08 -0.0065731892 0 1286600 -0.0065731893 -0.0065731893 1.1716959e-08 3.4581199e-07 -2.6889972e-07 -4.1761392e-08 -0.0065731893 0 1286700 -0.0065731893 -0.0065731893 1.146982e-08 3.3876784e-07 -2.6342789e-07 -4.0930492e-08 -0.0065731893 0 1286800 -0.0065731893 -0.0065731893 1.1228594e-08 3.3192064e-07 -2.5810972e-07 -4.012513e-08 -0.0065731893 0 1286900 -0.0065731893 -0.0065731893 1.0993164e-08 3.2526418e-07 -2.5294033e-07 -3.9344356e-08 -0.0065731893 0 1287000 -0.0065731894 -0.0065731894 1.0763433e-08 3.1879252e-07 -2.4791502e-07 -3.85872e-08 -0.0065731894 0 1287100 -0.0065731894 -0.0065731894 1.0539271e-08 3.1249988e-07 -2.4302926e-07 -3.7852809e-08 -0.0065731894 0 1287200 -0.0065731894 -0.0065731894 1.0320572e-08 3.0638067e-07 -2.3827863e-07 -3.7140322e-08 -0.0065731894 0 1287300 -0.0065731895 -0.0065731895 1.0107209e-08 3.0042949e-07 -2.3365892e-07 -3.644894e-08 -0.0065731895 0 1287400 -0.0065731895 -0.0065731895 9.8990749e-09 2.9464112e-07 -2.2916602e-07 -3.5777873e-08 -0.0065731895 0 1287500 -0.0065731895 -0.0065731895 9.6960501e-09 2.890105e-07 -2.2479596e-07 -3.5126389e-08 -0.0065731895 0 1287600 -0.0065731896 -0.0065731896 9.4980205e-09 2.8353277e-07 -2.2054493e-07 -3.4493784e-08 -0.0065731896 0 1287700 -0.0065731896 -0.0065731896 9.3048797e-09 2.782032e-07 -2.164092e-07 -3.3879369e-08 -0.0065731896 0 1287800 -0.0065731896 -0.0065731896 9.1165107e-09 2.7301723e-07 -2.1238521e-07 -3.3282491e-08 -0.0065731896 0 1287900 -0.0065731896 -0.0065731896 8.9328085e-09 2.6797044e-07 -2.0846949e-07 -3.2702521e-08 -0.0065731896 0 1288000 -0.0065731897 -0.0065731897 8.7536545e-09 2.6305855e-07 -2.0465871e-07 -3.2138878e-08 -0.0065731897 0 1288100 -0.0065731897 -0.0065731897 8.5789412e-09 2.5827744e-07 -2.0094963e-07 -3.1590991e-08 -0.0065731897 0 1288200 -0.0065731897 -0.0065731897 8.408574e-09 2.5362311e-07 -1.9733911e-07 -3.1058277e-08 -0.0065731897 0 1288300 -0.0065731898 -0.0065731898 8.2424299e-09 2.4909169e-07 -1.9382414e-07 -3.0540261e-08 -0.0065731898 0 1288400 -0.0065731898 -0.0065731898 8.0804173e-09 2.4467946e-07 -1.9040181e-07 -3.0036394e-08 -0.0065731898 0 1288500 -0.0065731898 -0.0065731898 7.9224321e-09 2.4038278e-07 -1.8706928e-07 -2.9546209e-08 -0.0065731898 0 1288600 -0.0065731898 -0.0065731898 7.7683768e-09 2.3619817e-07 -1.838238e-07 -2.9069235e-08 -0.0065731898 0 1288700 -0.0065731899 -0.0065731899 7.6181494e-09 2.3212222e-07 -1.8066275e-07 -2.8605024e-08 -0.0065731899 0 1288800 -0.0065731899 -0.0065731899 7.4716592e-09 2.2815168e-07 -1.7758355e-07 -2.8153149e-08 -0.0065731899 0 1288900 -0.0065731899 -0.0065731899 7.3288085e-09 2.2428335e-07 -1.7458373e-07 -2.7713194e-08 -0.0065731899 0 1289000 -0.0065731899 -0.0065731899 7.1894951e-09 2.205142e-07 -1.7166094e-07 -2.7284776e-08 -0.0065731899 0 1289100 -0.0065731899 -0.0065731899 7.0536398e-09 2.1684122e-07 -1.6881281e-07 -2.6867493e-08 -0.0065731899 0 1289200 -0.00657319 -0.00657319 6.9211626e-09 2.1326159e-07 -1.6603711e-07 -2.6460987e-08 -0.00657319 0 1289300 -0.00657319 -0.00657319 6.7919476e-09 2.0977247e-07 -1.633317e-07 -2.6064932e-08 -0.00657319 0 1289400 -0.00657319 -0.00657319 6.6659489e-09 2.0637122e-07 -1.6069445e-07 -2.5678921e-08 -0.00657319 0 1289500 -0.00657319 -0.00657319 6.5430468e-09 2.030552e-07 -1.5812335e-07 -2.5302701e-08 -0.00657319 0 1289600 -0.0065731901 -0.0065731901 6.4231781e-09 1.998219e-07 -1.5561644e-07 -2.4935925e-08 -0.0065731901 0 1289700 -0.0065731901 -0.0065731901 6.3062627e-09 1.9666889e-07 -1.5317181e-07 -2.457829e-08 -0.0065731901 0 1289800 -0.0065731901 -0.0065731901 6.1922247e-09 1.935938e-07 -1.5078762e-07 -2.4229506e-08 -0.0065731901 0 1289900 -0.0065731901 -0.0065731901 6.0809876e-09 1.9059435e-07 -1.484621e-07 -2.3889293e-08 -0.0065731901 0 1290000 -0.0065731901 -0.0065731901 5.9724626e-09 1.8766831e-07 -1.4619352e-07 -2.3557398e-08 -0.0065731901 0 1290100 -0.0065731902 -0.0065731902 5.8666035e-09 1.8481355e-07 -1.439802e-07 -2.3233533e-08 -0.0065731902 0 1290200 -0.0065731902 -0.0065731902 5.7633272e-09 1.82028e-07 -1.4182055e-07 -2.2917472e-08 -0.0065731902 0 1290300 -0.0065731902 -0.0065731902 5.6625502e-09 1.7930962e-07 -1.39713e-07 -2.2608976e-08 -0.0065731902 0 1290400 -0.0065731902 -0.0065731902 5.5642385e-09 1.766565e-07 -1.3765602e-07 -2.2307771e-08 -0.0065731902 0 1290500 -0.0065731903 -0.0065731903 5.4683007e-09 1.7406675e-07 -1.3564817e-07 -2.2013679e-08 -0.0065731903 0 1290600 -0.0065731903 -0.0065731903 5.3746901e-09 1.7153853e-07 -1.3368801e-07 -2.1726456e-08 -0.0065731903 0 1290700 -0.0065731903 -0.0065731903 5.2833275e-09 1.6907007e-07 -1.3177417e-07 -2.1445915e-08 -0.0065731903 0 1290800 -0.0065731903 -0.0065731903 5.1941612e-09 1.6665966e-07 -1.2990533e-07 -2.1171847e-08 -0.0065731903 0 1290900 -0.0065731903 -0.0065731903 5.107142e-09 1.6430567e-07 -1.280802e-07 -2.0904047e-08 -0.0065731903 0 1291000 -0.0065731904 -0.0065731904 5.0221955e-09 1.6200646e-07 -1.2629753e-07 -2.0642338e-08 -0.0065731904 0 1291100 -0.0065731904 -0.0065731904 4.9392813e-09 1.5976049e-07 -1.2455611e-07 -2.038654e-08 -0.0065731904 0 1291200 -0.0065731904 -0.0065731904 4.8583328e-09 1.5756624e-07 -1.2285476e-07 -2.0136477e-08 -0.0065731904 0 1291300 -0.0065731904 -0.0065731904 4.7793111e-09 1.5542227e-07 -1.2119237e-07 -1.9891967e-08 -0.0065731904 0 1291400 -0.0065731904 -0.0065731904 4.7021515e-09 1.5332714e-07 -1.1956782e-07 -1.9652872e-08 -0.0065731904 0 1291500 -0.0065731904 -0.0065731904 4.6268106e-09 1.512795e-07 -1.1798005e-07 -1.9419014e-08 -0.0065731904 0 1291600 -0.0065731905 -0.0065731905 4.5532389e-09 1.4927801e-07 -1.1642804e-07 -1.9190258e-08 -0.0065731905 0 1291700 -0.0065731905 -0.0065731905 4.4813886e-09 1.4732138e-07 -1.1491078e-07 -1.8966441e-08 -0.0065731905 0 1291800 -0.0065731905 -0.0065731905 4.4112107e-09 1.4540837e-07 -1.134273e-07 -1.874744e-08 -0.0065731905 0 1291900 -0.0065731905 -0.0065731905 4.342669e-09 1.4353778e-07 -1.1197668e-07 -1.8533098e-08 -0.0065731905 0 1292000 -0.0065731905 -0.0065731905 4.275718e-09 1.4170842e-07 -1.1055798e-07 -1.8323286e-08 -0.0065731905 0 1292100 -0.0065731906 -0.0065731906 4.2103043e-09 1.3991915e-07 -1.0917034e-07 -1.8117894e-08 -0.0065731906 0 1292200 -0.0065731906 -0.0065731906 4.146396e-09 1.3816889e-07 -1.0781292e-07 -1.791679e-08 -0.0065731906 0 1292300 -0.0065731906 -0.0065731906 4.0839582e-09 1.3645656e-07 -1.0648486e-07 -1.7719831e-08 -0.0065731906 0 1292400 -0.0065731906 -0.0065731906 4.0229385e-09 1.3478113e-07 -1.0518537e-07 -1.7526941e-08 -0.0065731906 0 1292500 -0.0065731906 -0.0065731906 3.9633092e-09 1.3314159e-07 -1.0391368e-07 -1.7337976e-08 -0.0065731906 0 1292600 -0.0065731906 -0.0065731906 3.9050264e-09 1.3153697e-07 -1.0266904e-07 -1.7152852e-08 -0.0065731906 0 1292700 -0.0065731907 -0.0065731907 3.8480667e-09 1.2996633e-07 -1.014507e-07 -1.6971426e-08 -0.0065731907 0 1292800 -0.0065731907 -0.0065731907 3.792382e-09 1.2842875e-07 -1.0025796e-07 -1.6793644e-08 -0.0065731907 0 1292895 -0.0065731907 -0.0065731907 3.7406369e-09 1.2699785e-07 -9.9147934e-08 -1.662801e-08 -0.0065731907 0 Loop time of 43.1374 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657318696771 -0.00657319069251 -0.00657319069267 Force two-norm initial, final = 4.89801e-06 4.08042e-07 Force max component initial, final = 3.50807e-06 9.355e-08 Final line search alpha, max atom move = 1 9.355e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.543 | 38.543 | 38.543 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96597 | 0.96597 | 0.96597 | 0.0 | 2.24 Output | 0.023895 | 0.023895 | 0.023895 | 0.0 | 0.06 Modify | 0.08442 | 0.08442 | 0.08442 | 0.0 | 0.20 Other | | 3.52 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292895 -0.0065728561 -0.0065728561 0.00044817544 -0.00084817093 0.00085518276 0.0013375145 -0.0065728561 0 1292900 -0.0065728562 -0.0065728562 0.00021733478 -0.0007185068 0.00054817934 0.0008223318 -0.0065728562 0 1293000 -0.0065728564 -0.0065728564 2.6952592e-08 -1.050581e-06 1.0226758e-06 1.0876296e-07 -0.0065728564 0 1293100 -0.0065728565 -0.0065728565 2.7309774e-08 8.2040171e-07 -6.3223497e-07 -1.0623742e-07 -0.0065728565 0 1293200 -0.0065728566 -0.0065728566 2.6781222e-08 8.043972e-07 -6.2105258e-07 -1.0300095e-07 -0.0065728566 0 1293300 -0.0065728567 -0.0065728567 2.625339e-08 7.8394717e-07 -6.051691e-07 -1.000179e-07 -0.0065728567 0 1293400 -0.0065728568 -0.0065728568 2.5730126e-08 7.6411398e-07 -5.8976818e-07 -9.7155415e-08 -0.0065728568 0 1293500 -0.0065728569 -0.0065728569 2.521205e-08 7.4489133e-07 -5.7484821e-07 -9.4406966e-08 -0.0065728569 0 1293600 -0.0065728569 -0.0065728569 2.4699692e-08 7.2625904e-07 -5.6039289e-07 -9.1767079e-08 -0.0065728569 0 1293700 -0.006572857 -0.006572857 2.4193551e-08 7.0819759e-07 -5.4638638e-07 -8.9230556e-08 -0.006572857 0 1293800 -0.0065728571 -0.0065728571 2.369402e-08 6.9068813e-07 -5.3281353e-07 -8.6792536e-08 -0.0065728571 0 1293900 -0.0065728572 -0.0065728572 2.3201474e-08 6.7371242e-07 -5.1965963e-07 -8.4448364e-08 -0.0065728572 0 1294000 -0.0065728572 -0.0065728572 2.2716218e-08 6.5725291e-07 -5.0691058e-07 -8.2193674e-08 -0.0065728572 0 1294100 -0.0065728573 -0.0065728573 2.2238511e-08 6.4129262e-07 -4.9455275e-07 -8.0024342e-08 -0.0065728573 0 1294200 -0.0065728574 -0.0065728574 2.1768585e-08 6.2581515e-07 -4.8257297e-07 -7.7936425e-08 -0.0065728574 0 1294300 -0.0065728574 -0.0065728574 2.1306615e-08 6.1080467e-07 -4.7095861e-07 -7.5926222e-08 -0.0065728574 0 1294400 -0.0065728575 -0.0065728575 2.0852739e-08 5.9624588e-07 -4.5969744e-07 -7.3990225e-08 -0.0065728575 0 1294500 -0.0065728576 -0.0065728576 2.0407091e-08 5.8212403e-07 -4.4877766e-07 -7.2125095e-08 -0.0065728576 0 1294600 -0.0065728576 -0.0065728576 1.9969744e-08 5.6842484e-07 -4.3818793e-07 -7.032768e-08 -0.0065728576 0 1294700 -0.0065728577 -0.0065728577 1.9540757e-08 5.5513455e-07 -4.2791728e-07 -6.8594996e-08 -0.0065728577 0 1294800 -0.0065728577 -0.0065728577 1.9120181e-08 5.4223983e-07 -4.1795511e-07 -6.6924181e-08 -0.0065728577 0 1294900 -0.0065728578 -0.0065728578 1.8708016e-08 5.2972784e-07 -4.0829125e-07 -6.5312548e-08 -0.0065728578 0 1295000 -0.0065728578 -0.0065728578 1.8304261e-08 5.1758617e-07 -3.9891583e-07 -6.3757549e-08 -0.0065728578 0 1295100 -0.0065728579 -0.0065728579 1.7908896e-08 5.0580281e-07 -3.8981937e-07 -6.2256749e-08 -0.0065728579 0 1295200 -0.0065728579 -0.0065728579 1.7521888e-08 4.9436619e-07 -3.8099269e-07 -6.0807832e-08 -0.0065728579 0 1295300 -0.006572858 -0.006572858 1.7143171e-08 4.8326509e-07 -3.7242696e-07 -5.9408617e-08 -0.006572858 0 1295400 -0.006572858 -0.006572858 1.6772695e-08 4.7248871e-07 -3.6411362e-07 -5.8057009e-08 -0.006572858 0 1295500 -0.0065728581 -0.0065728581 1.6410386e-08 4.6202663e-07 -3.5604444e-07 -5.6751027e-08 -0.0065728581 0 1295600 -0.0065728581 -0.0065728581 1.6056146e-08 4.518687e-07 -3.4821147e-07 -5.5488794e-08 -0.0065728581 0 1295700 -0.0065728582 -0.0065728582 1.5709887e-08 4.4200519e-07 -3.4060703e-07 -5.4268502e-08 -0.0065728582 0 1295800 -0.0065728582 -0.0065728582 1.5371517e-08 4.3242669e-07 -3.3322368e-07 -5.3088456e-08 -0.0065728582 0 1295900 -0.0065728582 -0.0065728582 1.5040916e-08 4.2312406e-07 -3.2605429e-07 -5.1947017e-08 -0.0065728582 0 1296000 -0.0065728583 -0.0065728583 1.4717977e-08 4.1408851e-07 -3.1909195e-07 -5.0842627e-08 -0.0065728583 0 1296100 -0.0065728583 -0.0065728583 1.4402573e-08 4.0531154e-07 -3.1232999e-07 -4.9773838e-08 -0.0065728583 0 1296200 -0.0065728584 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1.1635058e-08 3.3008401e-07 -2.5441608e-07 -4.0762754e-08 -0.0065728587 0 1297200 -0.0065728587 -0.0065728587 1.1394018e-08 3.2366494e-07 -2.494777e-07 -4.0005191e-08 -0.0065728587 0 1297300 -0.0065728587 -0.0065728587 1.1158922e-08 3.1742203e-07 -2.4467532e-07 -3.9269946e-08 -0.0065728587 0 1297400 -0.0065728588 -0.0065728588 1.0929646e-08 3.1134984e-07 -2.4000468e-07 -3.8556216e-08 -0.0065728588 0 1297500 -0.0065728588 -0.0065728588 1.0706059e-08 3.0544304e-07 -2.3546167e-07 -3.7863196e-08 -0.0065728588 0 1297600 -0.0065728588 -0.0065728588 1.0488023e-08 2.9969652e-07 -2.3104229e-07 -3.7190167e-08 -0.0065728588 0 1297700 -0.0065728589 -0.0065728589 1.0275403e-08 2.9410533e-07 -2.2674271e-07 -3.6536413e-08 -0.0065728589 0 1297800 -0.0065728589 -0.0065728589 1.0068092e-08 2.886647e-07 -2.225592e-07 -3.590122e-08 -0.0065728589 0 1297900 -0.0065728589 -0.0065728589 9.8659417e-09 2.8336997e-07 -2.1848819e-07 -3.5283952e-08 -0.0065728589 0 1298000 -0.006572859 -0.006572859 9.6688388e-09 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-0.0065728596 0 1300800 -0.0065728597 -0.0065728597 5.7573713e-09 1.7704628e-07 -1.3677976e-07 -2.2994399e-08 -0.0065728597 0 1300900 -0.0065728597 -0.0065728597 5.6617783e-09 1.7457447e-07 -1.3488056e-07 -2.2708573e-08 -0.0065728597 0 1301000 -0.0065728597 -0.0065728597 5.5684742e-09 1.7216009e-07 -1.3302546e-07 -2.2429209e-08 -0.0065728597 0 1301100 -0.0065728597 -0.0065728597 5.4773816e-09 1.6980152e-07 -1.3121322e-07 -2.2156154e-08 -0.0065728597 0 1301200 -0.0065728597 -0.0065728597 5.3884625e-09 1.6749718e-07 -1.2944261e-07 -2.1889181e-08 -0.0065728597 0 1301300 -0.0065728598 -0.0065728598 5.3016399e-09 1.6524554e-07 -1.2771247e-07 -2.1628147e-08 -0.0065728598 0 1301400 -0.0065728598 -0.0065728598 5.2168642e-09 1.630451e-07 -1.2602165e-07 -2.1372855e-08 -0.0065728598 0 1301500 -0.0065728598 -0.0065728598 5.1340859e-09 1.6089445e-07 -1.2436904e-07 -2.1123147e-08 -0.0065728598 0 1301600 -0.0065728598 -0.0065728598 5.0532455e-09 1.5879218e-07 -1.2275358e-07 -2.0878869e-08 -0.0065728598 0 1301700 -0.0065728598 -0.0065728598 4.9742892e-09 1.5673694e-07 -1.2117422e-07 -2.063985e-08 -0.0065728598 0 1301800 -0.0065728599 -0.0065728599 4.8971711e-09 1.5472742e-07 -1.1962997e-07 -2.0405943e-08 -0.0065728599 0 1301900 -0.0065728599 -0.0065728599 4.8218506e-09 1.5276239e-07 -1.1811982e-07 -2.0177014e-08 -0.0065728599 0 1302000 -0.0065728599 -0.0065728599 4.7482596e-09 1.5084057e-07 -1.1664288e-07 -1.9952913e-08 -0.0065728599 0 1302100 -0.0065728599 -0.0065728599 4.6763614e-09 1.4896078e-07 -1.151982e-07 -1.9733503e-08 -0.0065728599 0 1302200 -0.0065728599 -0.0065728599 4.6061203e-09 1.4712189e-07 -1.1378488e-07 -1.9518655e-08 -0.0065728599 0 1302300 -0.00657286 -0.00657286 4.53747e-09 1.4532276e-07 -1.124021e-07 -1.9308249e-08 -0.00657286 0 1302400 -0.00657286 -0.00657286 4.4703963e-09 1.4356233e-07 -1.11049e-07 -1.9102145e-08 -0.00657286 0 1302500 -0.00657286 -0.00657286 4.4048295e-09 1.4183951e-07 -1.0972479e-07 -1.8900241e-08 -0.00657286 0 1302600 -0.00657286 -0.00657286 4.3407556e-09 1.4015331e-07 -1.0842865e-07 -1.8702402e-08 -0.00657286 0 1302700 -0.00657286 -0.00657286 4.2781095e-09 1.3850273e-07 -1.0715986e-07 -1.8508548e-08 -0.00657286 0 1302800 -0.0065728601 -0.0065728601 4.2168677e-09 1.3688681e-07 -1.0591767e-07 -1.8318542e-08 -0.0065728601 0 1302895 -0.0065728601 -0.0065728601 4.159966e-09 1.3538297e-07 -1.0476156e-07 -1.8141514e-08 -0.0065728601 0 Loop time of 43.007 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657285614306 -0.00657286006831 -0.0065728600685 Force two-norm initial, final = 4.85942e-06 4.2723e-07 Force max component initial, final = 3.52865e-06 9.6351e-08 Final line search alpha, max atom move = 1 9.6351e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.386 | 38.386 | 38.386 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1775 | 1.1775 | 1.1775 | 0.0 | 2.74 Output | 0.013993 | 0.013993 | 0.013993 | 0.0 | 0.03 Modify | 0.05173 | 0.05173 | 0.05173 | 0.0 | 0.12 Other | | 3.378 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302895 -0.0065725253 -0.0065725253 0.00044929785 -0.00082379176 0.00083193391 0.0013397514 -0.0065725253 0 1302900 -0.0065725254 -0.0065725254 0.00021789234 -0.00070043605 0.00053054806 0.00082356501 -0.0065725254 0 1303000 -0.0065725256 -0.0065725256 2.9728377e-08 -9.6113361e-07 9.4839691e-07 1.0192183e-07 -0.0065725256 0 1303100 -0.0065725257 -0.0065725257 3.0044731e-08 8.566983e-07 -6.5448094e-07 -1.1208316e-07 -0.0065725257 0 1303200 -0.0065725258 -0.0065725258 2.9445338e-08 8.3967956e-07 -6.4263338e-07 -1.0871016e-07 -0.0065725258 0 1303300 -0.0065725258 -0.0065725258 2.8848727e-08 8.183885e-07 -6.2624496e-07 -1.0559736e-07 -0.0065725258 0 1303400 -0.0065725259 -0.0065725259 2.8258781e-08 7.9774078e-07 -6.1035521e-07 -1.0260922e-07 -0.0065725259 0 1303500 -0.006572526 -0.006572526 2.7676063e-08 7.7772883e-07 -5.9496158e-07 -9.973906e-08 -0.006572526 0 1303600 -0.0065725261 -0.0065725261 2.7101039e-08 7.583316e-07 -5.8004722e-07 -9.6981257e-08 -0.0065725261 0 1303700 -0.0065725262 -0.0065725262 2.6534122e-08 7.3952873e-07 -5.6559586e-07 -9.4330506e-08 -0.0065725262 0 1303800 -0.0065725263 -0.0065725263 2.5975672e-08 7.2130059e-07 -5.5159179e-07 -9.178178e-08 -0.0065725263 0 1303900 -0.0065725263 -0.0065725263 2.5425996e-08 7.0362822e-07 -5.3801991e-07 -8.9330319e-08 -0.0065725263 0 1304000 -0.0065725264 -0.0065725264 2.488533e-08 6.8649328e-07 -5.2486563e-07 -8.697166e-08 -0.0065725264 0 1304100 -0.0065725265 -0.0065725265 2.4353885e-08 6.698781e-07 -5.1211491e-07 -8.4701536e-08 -0.0065725265 0 1304200 -0.0065725265 -0.0065725265 2.3831828e-08 6.5376558e-07 -4.9975418e-07 -8.2515922e-08 -0.0065725265 0 1304300 -0.0065725266 -0.0065725266 2.33193e-08 6.3813926e-07 -4.8777037e-07 -8.0410984e-08 -0.0065725266 0 1304400 -0.0065725267 -0.0065725267 2.2816385e-08 6.2298318e-07 -4.7615091e-07 -7.8383119e-08 -0.0065725267 0 1304500 -0.0065725267 -0.0065725267 2.2323151e-08 6.0828198e-07 -4.6488362e-07 -7.6428909e-08 -0.0065725267 0 1304600 -0.0065725268 -0.0065725268 2.1839646e-08 5.9402078e-07 -4.5395676e-07 -7.454508e-08 -0.0065725268 0 1304700 -0.0065725269 -0.0065725269 2.1365869e-08 5.8018525e-07 -4.4335907e-07 -7.2728578e-08 -0.0065725269 0 1304800 -0.0065725269 -0.0065725269 2.0901828e-08 5.6676151e-07 -4.3307959e-07 -7.0976435e-08 -0.0065725269 0 1304900 -0.006572527 -0.006572527 2.0447481e-08 5.5373618e-07 -4.2310782e-07 -6.9285916e-08 -0.006572527 0 1305000 -0.006572527 -0.006572527 2.0002793e-08 5.4109634e-07 -4.1343361e-07 -6.7654348e-08 -0.006572527 0 1305100 -0.0065725271 -0.0065725271 1.9567706e-08 5.2882949e-07 -4.0404714e-07 -6.6079232e-08 -0.0065725271 0 1305200 -0.0065725271 -0.0065725271 1.9142133e-08 5.1692356e-07 -3.9493898e-07 -6.4558183e-08 -0.0065725271 0 1305300 -0.0065725272 -0.0065725272 1.8725984e-08 5.0536689e-07 -3.8609998e-07 -6.3088951e-08 -0.0065725272 0 1305400 -0.0065725272 -0.0065725272 1.8319162e-08 4.9414821e-07 -3.7752135e-07 -6.1669372e-08 -0.0065725272 0 1305500 -0.0065725273 -0.0065725273 1.792157e-08 4.8325666e-07 -3.6919458e-07 -6.0297377e-08 -0.0065725273 0 1305600 -0.0065725273 -0.0065725273 1.7533065e-08 4.7268172e-07 -3.6111147e-07 -5.8971052e-08 -0.0065725273 0 1305700 -0.0065725274 -0.0065725274 1.7153541e-08 4.6241322e-07 -3.5326409e-07 -5.7688505e-08 -0.0065725274 0 1305800 -0.0065725274 -0.0065725274 1.6782851e-08 4.5244134e-07 -3.456448e-07 -5.6447985e-08 -0.0065725274 0 1305900 -0.0065725274 -0.0065725274 1.6420868e-08 4.4275662e-07 -3.3824622e-07 -5.5247796e-08 -0.0065725274 0 1306000 -0.0065725275 -0.0065725275 1.6067445e-08 4.3334988e-07 -3.3106121e-07 -5.4086339e-08 -0.0065725275 0 1306100 -0.0065725275 -0.0065725275 1.5722432e-08 4.2421227e-07 -3.240829e-07 -5.2962074e-08 -0.0065725275 0 1306200 -0.0065725276 -0.0065725276 1.5385683e-08 4.1533522e-07 -3.1730462e-07 -5.1873553e-08 -0.0065725276 0 1306300 -0.0065725276 -0.0065725276 1.5057035e-08 4.0671045e-07 -3.1071997e-07 -5.0819371e-08 -0.0065725276 0 1306400 -0.0065725277 -0.0065725277 1.4736355e-08 3.9832999e-07 -3.0432274e-07 -4.9798193e-08 -0.0065725277 0 1306500 -0.0065725277 -0.0065725277 1.4423463e-08 3.9018609e-07 -2.9810694e-07 -4.880876e-08 -0.0065725277 0 1306600 -0.0065725277 -0.0065725277 1.4118222e-08 3.8227131e-07 -2.9206679e-07 -4.7849854e-08 -0.0065725277 0 1306700 -0.0065725278 -0.0065725278 1.3820454e-08 3.7457839e-07 -2.8619671e-07 -4.6920318e-08 -0.0065725278 0 1306800 -0.0065725278 -0.0065725278 1.3530014e-08 3.6710038e-07 -2.8049129e-07 -4.6019048e-08 -0.0065725278 0 1306900 -0.0065725278 -0.0065725278 1.3246745e-08 3.5983054e-07 -2.7494532e-07 -4.5144982e-08 -0.0065725278 0 1307000 -0.0065725279 -0.0065725279 1.2970486e-08 3.527623e-07 -2.6955374e-07 -4.42971e-08 -0.0065725279 0 1307100 -0.0065725279 -0.0065725279 1.2701079e-08 3.4588941e-07 -2.6431172e-07 -4.3474451e-08 -0.0065725279 0 1307200 -0.0065725279 -0.0065725279 1.2438376e-08 3.3920575e-07 -2.5921453e-07 -4.2676097e-08 -0.0065725279 0 1307300 -0.006572528 -0.006572528 1.2182219e-08 3.3270543e-07 -2.5425762e-07 -4.1901148e-08 -0.006572528 0 1307400 -0.006572528 -0.006572528 1.1932453e-08 3.2638274e-07 -2.4943661e-07 -4.1148769e-08 -0.006572528 0 1307500 -0.006572528 -0.006572528 1.1688937e-08 3.2023218e-07 -2.4474724e-07 -4.0418122e-08 -0.006572528 0 1307600 -0.0065725281 -0.0065725281 1.1451514e-08 3.1424842e-07 -2.4018541e-07 -3.9708467e-08 -0.0065725281 0 1307700 -0.0065725281 -0.0065725281 1.1220033e-08 3.084263e-07 -2.3574717e-07 -3.9019035e-08 -0.0065725281 0 1307800 -0.0065725281 -0.0065725281 1.0994367e-08 3.0276085e-07 -2.3142866e-07 -3.8349096e-08 -0.0065725281 0 1307900 -0.0065725282 -0.0065725282 1.077435e-08 2.9724724e-07 -2.2722619e-07 -3.7697999e-08 -0.0065725282 0 1308000 -0.0065725282 -0.0065725282 1.0559858e-08 2.918808e-07 -2.2313616e-07 -3.7065068e-08 -0.0065725282 0 1308100 -0.0065725282 -0.0065725282 1.0350759e-08 2.8665705e-07 -2.1915512e-07 -3.6449657e-08 -0.0065725282 0 1308200 -0.0065725283 -0.0065725283 1.0146903e-08 2.8157161e-07 -2.1527971e-07 -3.585119e-08 -0.0065725283 0 1308300 -0.0065725283 -0.0065725283 9.9481701e-09 2.7662026e-07 -2.1150668e-07 -3.5269066e-08 -0.0065725283 0 1308400 -0.0065725283 -0.0065725283 9.7544223e-09 2.7179892e-07 -2.0783293e-07 -3.4702726e-08 -0.0065725283 0 1308500 -0.0065725284 -0.0065725284 9.565531e-09 2.6710365e-07 -2.042554e-07 -3.4151654e-08 -0.0065725284 0 1308600 -0.0065725284 -0.0065725284 9.3813756e-09 2.6253062e-07 -2.0077117e-07 -3.3615323e-08 -0.0065725284 0 1308700 -0.0065725284 -0.0065725284 9.2018341e-09 2.5807615e-07 -1.9737741e-07 -3.3093237e-08 -0.0065725284 0 1308800 -0.0065725284 -0.0065725284 9.0267856e-09 2.5373666e-07 -1.9407138e-07 -3.2584923e-08 -0.0065725284 0 1308900 -0.0065725285 -0.0065725285 8.8561119e-09 2.4950868e-07 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-1.6529325e-07 -2.816697e-08 -0.0065725287 0 1309900 -0.0065725287 -0.0065725287 7.3661535e-09 2.1267686e-07 -1.6279487e-07 -2.7783531e-08 -0.0065725287 0 1310000 -0.0065725288 -0.0065725288 7.2366207e-09 2.0947679e-07 -1.6035752e-07 -2.7409409e-08 -0.0065725288 0 1310100 -0.0065725288 -0.0065725288 7.1102634e-09 2.0635447e-07 -1.5797939e-07 -2.704429e-08 -0.0065725288 0 1310200 -0.0065725288 -0.0065725288 6.986985e-09 2.0330763e-07 -1.5565876e-07 -2.6687909e-08 -0.0065725288 0 1310300 -0.0065725288 -0.0065725288 6.8667027e-09 2.0033409e-07 -1.5339398e-07 -2.6340004e-08 -0.0065725288 0 1310400 -0.0065725289 -0.0065725289 6.7493431e-09 1.9743172e-07 -1.511834e-07 -2.6000291e-08 -0.0065725289 0 1310500 -0.0065725289 -0.0065725289 6.6348302e-09 1.9459847e-07 -1.4902544e-07 -2.5668538e-08 -0.0065725289 0 1310600 -0.0065725289 -0.0065725289 6.523072e-09 1.9183235e-07 -1.4691862e-07 -2.534451e-08 -0.0065725289 0 1310700 -0.0065725289 -0.0065725289 6.4140072e-09 1.8913142e-07 -1.4486144e-07 -2.5027956e-08 -0.0065725289 0 1310800 -0.0065725289 -0.0065725289 6.307559e-09 1.8649383e-07 -1.4285248e-07 -2.4718673e-08 -0.0065725289 0 1310900 -0.006572529 -0.006572529 6.2036624e-09 1.8391777e-07 -1.4089037e-07 -2.4416415e-08 -0.006572529 0 1311000 -0.006572529 -0.006572529 6.102246e-09 1.8140149e-07 -1.3897375e-07 -2.4120994e-08 -0.006572529 0 1311100 -0.006572529 -0.006572529 6.0032366e-09 1.7894327e-07 -1.3710135e-07 -2.3832212e-08 -0.006572529 0 1311200 -0.006572529 -0.006572529 5.9065728e-09 1.7654149e-07 -1.3527191e-07 -2.3549858e-08 -0.006572529 0 1311300 -0.0065725291 -0.0065725291 5.8121918e-09 1.7419454e-07 -1.334842e-07 -2.3273761e-08 -0.0065725291 0 1311400 -0.0065725291 -0.0065725291 5.7200338e-09 1.7190089e-07 -1.3173706e-07 -2.3003727e-08 -0.0065725291 0 1311500 -0.0065725291 -0.0065725291 5.6300387e-09 1.6965904e-07 -1.3002934e-07 -2.2739584e-08 -0.0065725291 0 1311600 -0.0065725291 -0.0065725291 5.5421457e-09 1.6746754e-07 -1.2835994e-07 -2.2481159e-08 -0.0065725291 0 1311700 -0.0065725291 -0.0065725291 5.4562958e-09 1.6532498e-07 -1.2672779e-07 -2.2228304e-08 -0.0065725291 0 1311800 -0.0065725292 -0.0065725292 5.3724501e-09 1.6323003e-07 -1.2513185e-07 -2.1980826e-08 -0.0065725292 0 1311900 -0.0065725292 -0.0065725292 5.2905335e-09 1.6118133e-07 -1.2357112e-07 -2.1738615e-08 -0.0065725292 0 1312000 -0.0065725292 -0.0065725292 5.2105044e-09 1.5917763e-07 -1.2204463e-07 -2.1501489e-08 -0.0065725292 0 1312100 -0.0065725292 -0.0065725292 5.1323131e-09 1.5721768e-07 -1.2055141e-07 -2.1269323e-08 -0.0065725292 0 1312200 -0.0065725293 -0.0065725293 5.0559047e-09 1.5530027e-07 -1.1909058e-07 -2.1041971e-08 -0.0065725293 0 1312300 -0.0065725293 -0.0065725293 4.9812455e-09 1.5342425e-07 -1.1766123e-07 -2.0819285e-08 -0.0065725293 0 1312400 -0.0065725293 -0.0065725293 4.9082711e-09 1.5158849e-07 -1.162625e-07 -2.0601172e-08 -0.0065725293 0 1312500 -0.0065725293 -0.0065725293 4.8369447e-09 1.4979188e-07 -1.1489358e-07 -2.0387469e-08 -0.0065725293 0 1312600 -0.0065725293 -0.0065725293 4.7672263e-09 1.4803339e-07 -1.1355363e-07 -2.0178078e-08 -0.0065725293 0 1312700 -0.0065725294 -0.0065725294 4.6990684e-09 1.4631197e-07 -1.1224189e-07 -1.9972879e-08 -0.0065725294 0 1312800 -0.0065725294 -0.0065725294 4.6324256e-09 1.4462662e-07 -1.109576e-07 -1.9771748e-08 -0.0065725294 0 1312895 -0.0065725294 -0.0065725294 4.5704924e-09 1.4305808e-07 -1.0976226e-07 -1.9584345e-08 -0.0065725294 0 Loop time of 42.9661 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065725252907 -0.00657252939156 -0.00657252939175 Force two-norm initial, final = 4.80858e-06 4.4483e-07 Force max component initial, final = 3.53464e-06 9.86025e-08 Final line search alpha, max atom move = 1 9.86025e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.384 | 38.384 | 38.384 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0132 | 1.0132 | 1.0132 | 0.0 | 2.36 Output | 0.056542 | 0.056542 | 0.056542 | 0.0 | 0.13 Modify | 0.092623 | 0.092623 | 0.092623 | 0.0 | 0.22 Other | | 3.42 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312895 -0.0065721957 -0.0065721957 0.00044862438 -0.00079873785 0.00080789093 0.0013367201 -0.0065721957 0 1312900 -0.0065721958 -0.0065721958 0.00021757901 -0.00068151949 0.00051268763 0.00082156888 -0.0065721958 0 1313000 -0.006572196 -0.006572196 3.2408423e-08 -8.7467107e-07 8.769269e-07 9.4969441e-08 -0.006572196 0 1313100 -0.0065721961 -0.0065721961 3.2680361e-08 8.8826522e-07 -6.729332e-07 -1.1729094e-07 -0.0065721961 0 1313200 -0.0065721962 -0.0065721962 3.2011479e-08 8.7035129e-07 -6.605144e-07 -1.1380246e-07 -0.0065721962 0 1313300 -0.0065721963 -0.0065721963 3.1347513e-08 8.4833892e-07 -6.4371707e-07 -1.1057931e-07 -0.0065721963 0 1313400 -0.0065721964 -0.0065721964 3.0692353e-08 8.2699263e-07 -6.2743147e-07 -1.0748411e-07 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2.6015968e-07 -1.9736398e-07 -3.4052259e-08 -0.006572199 0 1319000 -0.006572199 -0.006572199 9.4020324e-09 2.5589803e-07 -1.9414458e-07 -3.3547354e-08 -0.006572199 0 1319100 -0.006572199 -0.006572199 9.2273916e-09 2.5174483e-07 -1.9100719e-07 -3.3055461e-08 -0.006572199 0 1319200 -0.0065721991 -0.0065721991 9.0571042e-09 2.4769683e-07 -1.8794937e-07 -3.2576147e-08 -0.0065721991 0 1319300 -0.0065721991 -0.0065721991 8.89106e-09 2.4375089e-07 -1.8496871e-07 -3.2109002e-08 -0.0065721991 0 1319400 -0.0065721991 -0.0065721991 8.7291377e-09 2.39904e-07 -1.8206294e-07 -3.1653646e-08 -0.0065721991 0 1319500 -0.0065721992 -0.0065721992 8.5712338e-09 2.3615321e-07 -1.7922981e-07 -3.12097e-08 -0.0065721992 0 1319600 -0.0065721992 -0.0065721992 8.4172327e-09 2.3249568e-07 -1.7646717e-07 -3.077681e-08 -0.0065721992 0 1319700 -0.0065721992 -0.0065721992 8.2670441e-09 2.2892867e-07 -1.7377294e-07 -3.03546e-08 -0.0065721992 0 1319800 -0.0065721992 -0.0065721992 8.1205473e-09 2.2544949e-07 -1.7114509e-07 -2.9942757e-08 -0.0065721992 0 1319900 -0.0065721993 -0.0065721993 7.9776597e-09 2.2205559e-07 -1.6858166e-07 -2.9540949e-08 -0.0065721993 0 1320000 -0.0065721993 -0.0065721993 7.8382727e-09 2.1874446e-07 -1.6608078e-07 -2.9148857e-08 -0.0065721993 0 1320100 -0.0065721993 -0.0065721993 7.7022924e-09 2.1551368e-07 -1.6364061e-07 -2.8766191e-08 -0.0065721993 0 1320200 -0.0065721993 -0.0065721993 7.5696253e-09 2.1236092e-07 -1.6125937e-07 -2.839267e-08 -0.0065721993 0 1320300 -0.0065721994 -0.0065721994 7.4401902e-09 2.0928392e-07 -1.5893536e-07 -2.8027987e-08 -0.0065721994 0 1320400 -0.0065721994 -0.0065721994 7.3138948e-09 2.0628047e-07 -1.566669e-07 -2.7671894e-08 -0.0065721994 0 1320500 -0.0065721994 -0.0065721994 7.1906625e-09 2.0334847e-07 -1.5445237e-07 -2.7324114e-08 -0.0065721994 0 1320600 -0.0065721994 -0.0065721994 7.0703919e-09 2.0048584e-07 -1.5229026e-07 -2.6984404e-08 -0.0065721994 0 1320700 -0.0065721995 -0.0065721995 6.9530145e-09 1.9769059e-07 -1.5017902e-07 -2.6652524e-08 -0.0065721995 0 1320800 -0.0065721995 -0.0065721995 6.8384536e-09 1.9496081e-07 -1.4811721e-07 -2.632824e-08 -0.0065721995 0 1320900 -0.0065721995 -0.0065721995 6.7266218e-09 1.922946e-07 -1.4610341e-07 -2.6011323e-08 -0.0065721995 0 1321000 -0.0065721995 -0.0065721995 6.6174609e-09 1.8969018e-07 -1.4413625e-07 -2.570155e-08 -0.0065721995 0 1321100 -0.0065721996 -0.0065721996 6.5108884e-09 1.8714578e-07 -1.422144e-07 -2.5398713e-08 -0.0065721996 0 1321200 -0.0065721996 -0.0065721996 6.4068354e-09 1.846597e-07 -1.4033657e-07 -2.5102627e-08 -0.0065721996 0 1321300 -0.0065721996 -0.0065721996 6.3052422e-09 1.8223031e-07 -1.3850154e-07 -2.4813052e-08 -0.0065721996 0 1321400 -0.0065721996 -0.0065721996 6.2060272e-09 1.7985599e-07 -1.3670806e-07 -2.4529846e-08 -0.0065721996 0 1321500 -0.0065721997 -0.0065721997 6.1091392e-09 1.7753522e-07 -1.3495501e-07 -2.4252795e-08 -0.0065721997 0 1321600 -0.0065721997 -0.0065721997 6.0145069e-09 1.7526649e-07 -1.3324123e-07 -2.3981745e-08 -0.0065721997 0 1321700 -0.0065721997 -0.0065721997 5.9220787e-09 1.7304835e-07 -1.3156563e-07 -2.3716488e-08 -0.0065721997 0 1321800 -0.0065721997 -0.0065721997 5.831778e-09 1.7087939e-07 -1.2992715e-07 -2.3456906e-08 -0.0065721997 0 1321900 -0.0065721998 -0.0065721998 5.7435682e-09 1.6875827e-07 -1.2832476e-07 -2.3202803e-08 -0.0065721998 0 1322000 -0.0065721998 -0.0065721998 5.6573833e-09 1.6668363e-07 -1.2675745e-07 -2.2954035e-08 -0.0065721998 0 1322100 -0.0065721998 -0.0065721998 5.5731746e-09 1.6465422e-07 -1.2522425e-07 -2.2710444e-08 -0.0065721998 0 1322200 -0.0065721998 -0.0065721998 5.4908768e-09 1.626688e-07 -1.2372426e-07 -2.2471909e-08 -0.0065721998 0 1322300 -0.0065721998 -0.0065721998 5.4104576e-09 1.6072616e-07 -1.2225653e-07 -2.2238261e-08 -0.0065721998 0 1322400 -0.0065721999 -0.0065721999 5.3318386e-09 1.5882511e-07 -1.208202e-07 -2.2009395e-08 -0.0065721999 0 1322500 -0.0065721999 -0.0065721999 5.2550074e-09 1.5696457e-07 -1.194144e-07 -2.1785145e-08 -0.0065721999 0 1322600 -0.0065721999 -0.0065721999 5.1798869e-09 1.551434e-07 -1.1803832e-07 -2.1565415e-08 -0.0065721999 0 1322700 -0.0065721999 -0.0065721999 5.106442e-09 1.5336055e-07 -1.1669115e-07 -2.1350068e-08 -0.0065721999 0 1322800 -0.0065722 -0.0065722 5.0346276e-09 1.5161499e-07 -1.1537212e-07 -2.1138986e-08 -0.0065722 0 1322895 -0.0065722 -0.0065722 4.9678805e-09 1.4999035e-07 -1.1414441e-07 -2.0942298e-08 -0.0065722 0 Loop time of 43.0246 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657219571994 -0.00657219997092 -0.00657219997113 Force two-norm initial, final = 4.74594e-06 4.60839e-07 Force max component initial, final = 3.52674e-06 1.00355e-07 Final line search alpha, max atom move = 1 1.00355e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.486 | 38.486 | 38.486 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1483 | 1.1483 | 1.1483 | 0.0 | 2.67 Output | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.06 Modify | 0.01089 | 0.01089 | 0.01089 | 0.0 | 0.03 Other | | 3.356 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322895 -0.0065718687 -0.0065718687 0.00044624177 -0.00077308499 0.00078312997 0.0013286803 -0.0065718687 0 1322900 -0.0065718687 -0.0065718687 0.00021643664 -0.000661832 0.000494638 0.00081650391 -0.0065718687 0 1323000 -0.0065718689 -0.0065718689 3.4955579e-08 -7.9158805e-07 8.0845103e-07 8.8003753e-08 -0.0065718689 0 1323100 -0.006571869 -0.006571869 3.5180511e-08 9.1492415e-07 -6.8756825e-07 -1.2181437e-07 -0.006571869 0 1323200 -0.0065718691 -0.0065718691 3.4444554e-08 8.9623932e-07 -6.7467337e-07 -1.1823228e-07 -0.0065718691 0 1323300 -0.0065718692 -0.0065718692 3.3715678e-08 8.7362985e-07 -6.5756375e-07 -1.1491907e-07 -0.0065718692 0 1323400 -0.0065718693 -0.0065718693 3.2997772e-08 8.5170534e-07 -6.4097582e-07 -1.117362e-07 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1.4690377e-08 3.7185714e-07 -2.7958135e-07 -4.8204659e-08 -0.0065718714 0 1327200 -0.0065718714 -0.0065718714 1.4387604e-08 3.6475629e-07 -2.7425452e-07 -4.7338957e-08 -0.0065718714 0 1327300 -0.0065718715 -0.0065718715 1.4092493e-08 3.5785e-07 -2.690741e-07 -4.6498424e-08 -0.0065718715 0 1327400 -0.0065718715 -0.0065718715 1.3804848e-08 3.5113221e-07 -2.6403551e-07 -4.568216e-08 -0.0065718715 0 1327500 -0.0065718715 -0.0065718715 1.3524489e-08 3.4459709e-07 -2.5913432e-07 -4.4889299e-08 -0.0065718715 0 1327600 -0.0065718716 -0.0065718716 1.3251233e-08 3.3823897e-07 -2.5436627e-07 -4.4119004e-08 -0.0065718716 0 1327700 -0.0065718716 -0.0065718716 1.2984899e-08 3.3205239e-07 -2.4972719e-07 -4.3370505e-08 -0.0065718716 0 1327800 -0.0065718716 -0.0065718716 1.2725321e-08 3.2603207e-07 -2.4521309e-07 -4.2643011e-08 -0.0065718716 0 1327900 -0.0065718717 -0.0065718717 1.2472316e-08 3.2017287e-07 -2.4082011e-07 -4.1935814e-08 -0.0065718717 0 1328000 -0.0065718717 -0.0065718717 1.2225722e-08 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-3.1566593e-08 -0.0065718723 0 1329900 -0.0065718723 -0.0065718723 8.5587683e-09 2.3026371e-07 -1.7343862e-07 -3.1148782e-08 -0.0065718723 0 1330000 -0.0065718723 -0.0065718723 8.4101252e-09 2.2685965e-07 -1.708882e-07 -3.0741074e-08 -0.0065718723 0 1330100 -0.0065718723 -0.0065718723 8.2651341e-09 2.2353812e-07 -1.6839961e-07 -3.0343106e-08 -0.0065718723 0 1330200 -0.0065718724 -0.0065718724 8.1236718e-09 2.2029671e-07 -1.6597106e-07 -2.9954631e-08 -0.0065718724 0 1330300 -0.0065718724 -0.0065718724 7.9856491e-09 2.1713307e-07 -1.6360079e-07 -2.9575335e-08 -0.0065718724 0 1330400 -0.0065718724 -0.0065718724 7.8509741e-09 2.1404499e-07 -1.6128712e-07 -2.9204942e-08 -0.0065718724 0 1330500 -0.0065718725 -0.0065718725 7.7195428e-09 2.1103024e-07 -1.5902841e-07 -2.8843202e-08 -0.0065718725 0 1330600 -0.0065718725 -0.0065718725 7.591284e-09 2.0808676e-07 -1.5682308e-07 -2.8489828e-08 -0.0065718725 0 1330700 -0.0065718725 -0.0065718725 7.4661006e-09 2.0521246e-07 -1.5466957e-07 -2.8144587e-08 -0.0065718725 0 1330800 -0.0065718725 -0.0065718725 7.3439214e-09 2.0240539e-07 -1.5256641e-07 -2.7807213e-08 -0.0065718725 0 1330900 -0.0065718726 -0.0065718726 7.2246587e-09 1.9966362e-07 -1.5051216e-07 -2.7477488e-08 -0.0065718726 0 1331000 -0.0065718726 -0.0065718726 7.1082234e-09 1.969853e-07 -1.4850543e-07 -2.7155195e-08 -0.0065718726 0 1331100 -0.0065718726 -0.0065718726 6.9945484e-09 1.943686e-07 -1.4654485e-07 -2.6840104e-08 -0.0065718726 0 1331200 -0.0065718726 -0.0065718726 6.883555e-09 1.9181181e-07 -1.4462913e-07 -2.6532009e-08 -0.0065718726 0 1331300 -0.0065718727 -0.0065718727 6.7751762e-09 1.8931323e-07 -1.42757e-07 -2.6230699e-08 -0.0065718727 0 1331400 -0.0065718727 -0.0065718727 6.6693401e-09 1.8687122e-07 -1.4092722e-07 -2.5935977e-08 -0.0065718727 0 1331500 -0.0065718727 -0.0065718727 6.5659717e-09 1.8448419e-07 -1.3913861e-07 -2.5647664e-08 -0.0065718727 0 1331600 -0.0065718727 -0.0065718727 6.4650055e-09 1.821506e-07 -1.3739001e-07 -2.5365571e-08 -0.0065718727 0 1331700 -0.0065718728 -0.0065718728 6.3663751e-09 1.7986896e-07 -1.3568032e-07 -2.508952e-08 -0.0065718728 0 1331800 -0.0065718728 -0.0065718728 6.2700377e-09 1.7763786e-07 -1.3400842e-07 -2.4819326e-08 -0.0065718728 0 1331900 -0.0065718728 -0.0065718728 6.1759094e-09 1.7545587e-07 -1.3237329e-07 -2.4554848e-08 -0.0065718728 0 1332000 -0.0065718728 -0.0065718728 6.0839358e-09 1.7332164e-07 -1.3077393e-07 -2.4295901e-08 -0.0065718728 0 1332100 -0.0065718729 -0.0065718729 5.9940498e-09 1.7123384e-07 -1.2920933e-07 -2.4042362e-08 -0.0065718729 0 1332200 -0.0065718729 -0.0065718729 5.9062109e-09 1.6919121e-07 -1.2767853e-07 -2.3794044e-08 -0.0065718729 0 1332300 -0.0065718729 -0.0065718729 5.8203654e-09 1.6719253e-07 -1.2618061e-07 -2.355082e-08 -0.0065718729 0 1332400 -0.0065718729 -0.0065718729 5.7364477e-09 1.6523657e-07 -1.2471468e-07 -2.3312545e-08 -0.0065718729 0 1332500 -0.006571873 -0.006571873 5.6544178e-09 1.6332221e-07 -1.2327987e-07 -2.307909e-08 -0.006571873 0 1332600 -0.006571873 -0.006571873 5.5742087e-09 1.6144828e-07 -1.2187534e-07 -2.2850317e-08 -0.006571873 0 1332700 -0.006571873 -0.006571873 5.4957935e-09 1.5961372e-07 -1.2050025e-07 -2.2626094e-08 -0.006571873 0 1332800 -0.006571873 -0.006571873 5.4191105e-09 1.5781747e-07 -1.1915383e-07 -2.2406309e-08 -0.006571873 0 1332895 -0.006571873 -0.006571873 5.3478302e-09 1.5614557e-07 -1.1790058e-07 -2.2201502e-08 -0.006571873 0 Loop time of 42.8662 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657186866626 -0.00657187304123 -0.00657187304146 Force two-norm initial, final = 4.67197e-06 4.75243e-07 Force max component initial, final = 3.50563e-06 1.01645e-07 Final line search alpha, max atom move = 1 1.01645e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.866 | 38.866 | 38.866 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0462 | 1.0462 | 1.0462 | 0.0 | 2.44 Output | 0.0033836 | 0.0033836 | 0.0033836 | 0.0 | 0.01 Modify | 0.031295 | 0.031295 | 0.031295 | 0.0 | 0.07 Other | | 2.92 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332895 -0.0065715453 -0.0065715453 0.00044223695 -0.00074690341 0.00075772266 0.0013158916 -0.0065715453 0 1332900 -0.0065715454 -0.0065715454 0.00021450722 -0.00064144414 0.00047643561 0.00080853018 -0.0065715454 0 1333000 -0.0065715455 -0.0065715455 3.733564e-08 -7.1221461e-07 7.4311011e-07 8.111142e-08 -0.0065715455 0 1333100 -0.0065715456 -0.0065715456 3.7511955e-08 9.3654444e-07 -6.9839286e-07 -1.2561571e-07 -0.0065715456 0 1333200 -0.0065715457 -0.0065715457 3.6712336e-08 9.1721668e-07 -6.8511722e-07 -1.2196245e-07 -0.0065715457 0 1333300 -0.0065715458 -0.0065715458 3.5921959e-08 8.9413746e-07 -6.677916e-07 -1.1857998e-07 -0.0065715458 0 1333400 -0.0065715459 -0.0065715459 3.5144685e-08 8.7175803e-07 -6.5099455e-07 -1.1532943e-07 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0 1334400 -0.0065715467 -0.0065715467 2.8134297e-08 6.8233829e-07 -5.0909576e-07 -8.8839641e-08 -0.0065715467 0 1334500 -0.0065715468 -0.0065715468 2.7510529e-08 6.6640268e-07 -4.9717959e-07 -8.6691505e-08 -0.0065715468 0 1334600 -0.0065715468 -0.0065715468 2.6900576e-08 6.5094375e-07 -4.8562299e-07 -8.4619038e-08 -0.0065715468 0 1334700 -0.0065715469 -0.0065715469 2.6304323e-08 6.35946e-07 -4.7441403e-07 -8.2619002e-08 -0.0065715469 0 1334800 -0.0065715469 -0.0065715469 2.5721596e-08 6.2139434e-07 -4.635412e-07 -8.068836e-08 -0.0065715469 0 1334900 -0.006571547 -0.006571547 2.5152257e-08 6.0727432e-07 -4.5299337e-07 -7.8824174e-08 -0.006571547 0 1335000 -0.0065715471 -0.0065715471 2.4596118e-08 5.9357187e-07 -4.4275985e-07 -7.7023661e-08 -0.0065715471 0 1335100 -0.0065715471 -0.0065715471 2.4052997e-08 5.8027346e-07 -4.3283028e-07 -7.528419e-08 -0.0065715471 0 1335200 -0.0065715472 -0.0065715472 2.352269e-08 5.6736602e-07 -4.231947e-07 -7.3603248e-08 -0.0065715472 0 1335300 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-1.8001254e-07 -3.3022837e-08 -0.0065715489 0 1339900 -0.006571549 -0.006571549 9.1027301e-09 2.3726166e-07 -1.7736195e-07 -3.2591523e-08 -0.006571549 0 1340000 -0.006571549 -0.006571549 8.9455878e-09 2.3378325e-07 -1.7477588e-07 -3.2170601e-08 -0.006571549 0 1340100 -0.006571549 -0.006571549 8.7922863e-09 2.3038905e-07 -1.7225245e-07 -3.1759742e-08 -0.006571549 0 1340200 -0.0065715491 -0.0065715491 8.6427216e-09 2.2707663e-07 -1.6978983e-07 -3.1358637e-08 -0.0065715491 0 1340300 -0.0065715491 -0.0065715491 8.4967867e-09 2.238436e-07 -1.6738624e-07 -3.0967007e-08 -0.0065715491 0 1340400 -0.0065715491 -0.0065715491 8.3543819e-09 2.2068767e-07 -1.6503996e-07 -3.0584558e-08 -0.0065715491 0 1340500 -0.0065715491 -0.0065715491 8.2154152e-09 2.1760662e-07 -1.6274937e-07 -3.0211001e-08 -0.0065715491 0 1340600 -0.0065715492 -0.0065715492 8.0797933e-09 2.1459828e-07 -1.6051282e-07 -2.984608e-08 -0.0065715492 0 1340700 -0.0065715492 -0.0065715492 7.947423e-09 2.1166058e-07 -1.5832878e-07 -2.9489527e-08 -0.0065715492 0 1340800 -0.0065715492 -0.0065715492 7.8182141e-09 2.0879149e-07 -1.5619574e-07 -2.9141109e-08 -0.0065715492 0 1340900 -0.0065715493 -0.0065715493 7.6920901e-09 2.0598906e-07 -1.5411223e-07 -2.8800561e-08 -0.0065715493 0 1341000 -0.0065715493 -0.0065715493 7.5689605e-09 2.0325139e-07 -1.5207685e-07 -2.8467655e-08 -0.0065715493 0 1341100 -0.0065715493 -0.0065715493 7.4487284e-09 2.0057663e-07 -1.5008823e-07 -2.8142209e-08 -0.0065715493 0 1341200 -0.0065715493 -0.0065715493 7.3313434e-09 1.9796302e-07 -1.4814503e-07 -2.7823951e-08 -0.0065715493 0 1341300 -0.0065715494 -0.0065715494 7.2167035e-09 1.9540882e-07 -1.46246e-07 -2.7512702e-08 -0.0065715494 0 1341400 -0.0065715494 -0.0065715494 7.1047504e-09 1.9291236e-07 -1.4438986e-07 -2.7208245e-08 -0.0065715494 0 1341500 -0.0065715494 -0.0065715494 6.9954044e-09 1.9047203e-07 -1.4257543e-07 -2.691039e-08 -0.0065715494 0 1341600 -0.0065715494 -0.0065715494 6.8885921e-09 1.8808626e-07 -1.4080153e-07 -2.6618952e-08 -0.0065715494 0 1341700 -0.0065715495 -0.0065715495 6.7842507e-09 1.8575353e-07 -1.3906703e-07 -2.6333745e-08 -0.0065715495 0 1341800 -0.0065715495 -0.0065715495 6.6823148e-09 1.8347236e-07 -1.3737084e-07 -2.6054584e-08 -0.0065715495 0 1341900 -0.0065715495 -0.0065715495 6.5827142e-09 1.8124134e-07 -1.3571189e-07 -2.5781313e-08 -0.0065715495 0 1342000 -0.0065715495 -0.0065715495 6.4853892e-09 1.7905907e-07 -1.3408915e-07 -2.5513749e-08 -0.0065715495 0 1342100 -0.0065715496 -0.0065715496 6.3902745e-09 1.7692421e-07 -1.3250164e-07 -2.5251752e-08 -0.0065715496 0 1342200 -0.0065715496 -0.0065715496 6.2973179e-09 1.7483546e-07 -1.3094836e-07 -2.4995143e-08 -0.0065715496 0 1342300 -0.0065715496 -0.0065715496 6.2064536e-09 1.7279157e-07 -1.2942841e-07 -2.4743802e-08 -0.0065715496 0 1342400 -0.0065715496 -0.0065715496 6.1176393e-09 1.7079131e-07 -1.2794085e-07 -2.4497543e-08 -0.0065715496 0 1342500 -0.0065715497 -0.0065715497 6.0307945e-09 1.6883349e-07 -1.2648482e-07 -2.4256282e-08 -0.0065715497 0 1342600 -0.0065715497 -0.0065715497 5.9458887e-09 1.6691698e-07 -1.2505947e-07 -2.4019843e-08 -0.0065715497 0 1342700 -0.0065715497 -0.0065715497 5.8628673e-09 1.6504064e-07 -1.2366394e-07 -2.3788098e-08 -0.0065715497 0 1342800 -0.0065715497 -0.0065715497 5.781677e-09 1.6320341e-07 -1.2229746e-07 -2.3560923e-08 -0.0065715497 0 1342895 -0.0065715498 -0.0065715498 5.7061956e-09 1.6149331e-07 -1.2102549e-07 -2.3349233e-08 -0.0065715498 0 Loop time of 42.9588 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657154529185 -0.00657154976424 -0.00657154976448 Force two-norm initial, final = 4.58718e-06 4.8803e-07 Force max component initial, final = 3.47198e-06 1.02501e-07 Final line search alpha, max atom move = 1 1.02501e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.167 | 38.167 | 38.167 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1494 | 1.1494 | 1.1494 | 0.0 | 2.68 Output | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.01 Modify | 0.084529 | 0.084529 | 0.084529 | 0.0 | 0.20 Other | | 3.554 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342895 -0.0065712267 -0.0065712267 0.00043669652 -0.00072025806 0.00073173625 0.0012986114 -0.0065712267 0 1342900 -0.0065712268 -0.0065712268 0.00021183257 -0.00062042223 0.00045811356 0.00079780639 -0.0065712268 0 1343000 -0.0065712269 -0.0065712269 3.9517636e-08 -6.3681529e-07 6.810012e-07 7.4366991e-08 -0.0065712269 0 1343100 -0.006571227 -0.006571227 3.9644638e-08 9.5304463e-07 -7.0544408e-07 -1.2866664e-07 -0.006571227 0 1343200 -0.0065712271 -0.0065712271 3.8785696e-08 9.3320419e-07 -6.9188224e-07 -1.2496486e-07 -0.0065712271 0 1343300 -0.0065712272 -0.0065712272 3.7938091e-08 9.0978419e-07 -6.7443565e-07 -1.2153426e-07 -0.0065712272 0 1343400 -0.0065712273 -0.0065712273 3.7105674e-08 8.870748e-07 -6.5752149e-07 -1.1823628e-07 -0.0065712273 0 1343500 -0.0065712274 -0.0065712274 3.6288652e-08 8.6506444e-07 -6.4113437e-07 -1.1506411e-07 -0.0065712274 0 1343600 -0.0065712275 -0.0065712275 3.548719e-08 8.4372996e-07 -6.2525644e-07 -1.1201195e-07 -0.0065712275 0 1343700 -0.0065712276 -0.0065712276 3.4701385e-08 8.2304894e-07 -6.0987044e-07 -1.0907435e-07 -0.0065712276 0 1343800 -0.0065712277 -0.0065712277 3.3931314e-08 8.0299979e-07 -5.9495974e-07 -1.0624611e-07 -0.0065712277 0 1343900 -0.0065712277 -0.0065712277 3.3176989e-08 7.835616e-07 -5.8050829e-07 -1.0352235e-07 -0.0065712277 0 1344000 -0.0065712278 -0.0065712278 3.2438399e-08 7.6471422e-07 -5.6650063e-07 -1.0089839e-07 -0.0065712278 0 1344100 -0.0065712279 -0.0065712279 3.1715492e-08 7.4643818e-07 -5.5292186e-07 -9.8369845e-08 -0.0065712279 0 1344200 -0.0065712279 -0.0065712279 3.1008192e-08 7.2871469e-07 -5.3975759e-07 -9.5932523e-08 -0.0065712279 0 1344300 -0.006571228 -0.006571228 3.0316397e-08 7.115256e-07 -5.2699398e-07 -9.358244e-08 -0.006571228 0 1344400 -0.0065712281 -0.0065712281 2.9639987e-08 6.948534e-07 -5.1461762e-07 -9.1315814e-08 -0.0065712281 0 1344500 -0.0065712282 -0.0065712282 2.8978808e-08 6.7868114e-07 -5.0261563e-07 -8.9129087e-08 -0.0065712282 0 1344600 -0.0065712282 -0.0065712282 2.833269e-08 6.6299248e-07 -4.9097557e-07 -8.7018839e-08 -0.0065712282 0 1344700 -0.0065712283 -0.0065712283 2.7701463e-08 6.4777166e-07 -4.7968543e-07 -8.4981844e-08 -0.0065712283 0 1344800 -0.0065712283 -0.0065712283 2.7084924e-08 6.3300342e-07 -4.6873363e-07 -8.3015013e-08 -0.0065712283 0 1344900 -0.0065712284 -0.0065712284 2.6482854e-08 6.1867302e-07 -4.5810901e-07 -8.111545e-08 -0.0065712284 0 1345000 -0.0065712285 -0.0065712285 2.589506e-08 6.0476625e-07 -4.4780076e-07 -7.9280318e-08 -0.0065712285 0 1345100 -0.0065712285 -0.0065712285 2.5321299e-08 5.912694e-07 -4.3779848e-07 -7.7507015e-08 -0.0065712285 0 1345200 -0.0065712286 -0.0065712286 2.476134e-08 5.7816916e-07 -4.2809215e-07 -7.5792994e-08 -0.0065712286 0 1345300 -0.0065712286 -0.0065712286 2.4214929e-08 5.6545273e-07 -4.1867207e-07 -7.4135871e-08 -0.0065712286 0 1345400 -0.0065712287 -0.0065712287 2.3681833e-08 5.5310772e-07 -4.0952888e-07 -7.253334e-08 -0.0065712287 0 1345500 -0.0065712287 -0.0065712287 2.3161799e-08 5.4112217e-07 -4.0065355e-07 -7.0983217e-08 -0.0065712287 0 1345600 -0.0065712288 -0.0065712288 2.2654573e-08 5.2948451e-07 -3.9203736e-07 -6.9483437e-08 -0.0065712288 0 1345700 -0.0065712288 -0.0065712288 2.2159898e-08 5.1818361e-07 -3.8367191e-07 -6.8032008e-08 -0.0065712288 0 1345800 -0.0065712289 -0.0065712289 2.1677517e-08 5.0720863e-07 -3.7554906e-07 -6.6627022e-08 -0.0065712289 0 1345900 -0.0065712289 -0.0065712289 2.1207172e-08 4.9654919e-07 -3.6766098e-07 -6.5266692e-08 -0.0065712289 0 1346000 -0.006571229 -0.006571229 2.0748607e-08 4.8619519e-07 -3.6000008e-07 -6.3949287e-08 -0.006571229 0 1346100 -0.006571229 -0.006571229 2.0301559e-08 4.7613689e-07 -3.5255905e-07 -6.2673158e-08 -0.006571229 0 1346200 -0.0065712291 -0.0065712291 1.9865774e-08 4.6636489e-07 -3.4533084e-07 -6.143673e-08 -0.0065712291 0 1346300 -0.0065712291 -0.0065712291 1.9440997e-08 4.5687011e-07 -3.3830861e-07 -6.0238504e-08 -0.0065712291 0 1346400 -0.0065712292 -0.0065712292 1.9026976e-08 4.4764375e-07 -3.3148579e-07 -5.9077038e-08 -0.0065712292 0 1346500 -0.0065712292 -0.0065712292 1.8623463e-08 4.3867733e-07 -3.2485598e-07 -5.7950959e-08 -0.0065712292 0 1346600 -0.0065712292 -0.0065712292 1.8230199e-08 4.2996262e-07 -3.1841307e-07 -5.6858954e-08 -0.0065712292 0 1346700 -0.0065712293 -0.0065712293 1.7846951e-08 4.2149171e-07 -3.121511e-07 -5.5799757e-08 -0.0065712293 0 1346800 -0.0065712293 -0.0065712293 1.7473471e-08 4.1325692e-07 -3.0606434e-07 -5.477217e-08 -0.0065712293 0 1346900 -0.0065712294 -0.0065712294 1.7109523e-08 4.0525085e-07 -3.0014724e-07 -5.3775038e-08 -0.0065712294 0 1347000 -0.0065712294 -0.0065712294 1.6754872e-08 3.9746631e-07 -2.9439444e-07 -5.2807255e-08 -0.0065712294 0 1347100 -0.0065712294 -0.0065712294 1.6409283e-08 3.8989639e-07 -2.8880077e-07 -5.1867768e-08 -0.0065712294 0 1347200 -0.0065712295 -0.0065712295 1.6072521e-08 3.8253437e-07 -2.8336124e-07 -5.0955561e-08 -0.0065712295 0 1347300 -0.0065712295 -0.0065712295 1.5744386e-08 3.7537381e-07 -2.7807099e-07 -5.006966e-08 -0.0065712295 0 1347400 -0.0065712296 -0.0065712296 1.5424638e-08 3.6840842e-07 -2.7292537e-07 -4.9209142e-08 -0.0065712296 0 1347500 -0.0065712296 -0.0065712296 1.5113068e-08 3.6163217e-07 -2.6791986e-07 -4.8373107e-08 -0.0065712296 0 1347600 -0.0065712296 -0.0065712296 1.4809463e-08 3.5503918e-07 -2.6305009e-07 -4.7560704e-08 -0.0065712296 0 1347700 -0.0065712297 -0.0065712297 1.4513624e-08 3.4862381e-07 -2.5831184e-07 -4.6771093e-08 -0.0065712297 0 1347800 -0.0065712297 -0.0065712297 1.4225342e-08 3.4238057e-07 -2.5370104e-07 -4.6003504e-08 -0.0065712297 0 1347900 -0.0065712298 -0.0065712298 1.3944411e-08 3.3630416e-07 -2.4921375e-07 -4.5257184e-08 -0.0065712298 0 1348000 -0.0065712298 -0.0065712298 1.3670649e-08 3.3038949e-07 -2.4484615e-07 -4.4531399e-08 -0.0065712298 0 1348100 -0.0065712298 -0.0065712298 1.3403862e-08 3.2463158e-07 -2.4059455e-07 -4.3825444e-08 -0.0065712298 0 1348200 -0.0065712299 -0.0065712299 1.3143863e-08 3.1902564e-07 -2.364554e-07 -4.3138649e-08 -0.0065712299 0 1348300 -0.0065712299 -0.0065712299 1.2890481e-08 3.1356706e-07 -2.3242525e-07 -4.2470366e-08 -0.0065712299 0 1348400 -0.0065712299 -0.0065712299 1.2643534e-08 3.0825134e-07 -2.2850076e-07 -4.1819977e-08 -0.0065712299 0 1348500 -0.00657123 -0.00657123 1.2402836e-08 3.0307415e-07 -2.2467874e-07 -4.1186909e-08 -0.00657123 0 1348600 -0.00657123 -0.00657123 1.216824e-08 2.980313e-07 -2.2095602e-07 -4.0570559e-08 -0.00657123 0 1348700 -0.00657123 -0.00657123 1.1939562e-08 2.9311871e-07 -2.1732963e-07 -3.9970395e-08 -0.00657123 0 1348800 -0.0065712301 -0.0065712301 1.1716657e-08 2.8833248e-07 -2.1379664e-07 -3.9385868e-08 -0.0065712301 0 1348900 -0.0065712301 -0.0065712301 1.1499356e-08 2.8366879e-07 -2.1035422e-07 -3.88165e-08 -0.0065712301 0 1349000 -0.0065712301 -0.0065712301 1.1287524e-08 2.7912398e-07 -2.0699966e-07 -3.826175e-08 -0.0065712301 0 1349100 -0.0065712302 -0.0065712302 1.1080992e-08 2.7469448e-07 -2.0373031e-07 -3.7721198e-08 -0.0065712302 0 1349200 -0.0065712302 -0.0065712302 1.0879636e-08 2.7037687e-07 -2.0054361e-07 -3.7194356e-08 -0.0065712302 0 1349300 -0.0065712302 -0.0065712302 1.0683289e-08 2.6616778e-07 -1.9743712e-07 -3.6680799e-08 -0.0065712302 0 1349400 -0.0065712303 -0.0065712303 1.0491835e-08 2.6206403e-07 -1.9440841e-07 -3.6180107e-08 -0.0065712303 0 1349500 -0.0065712303 -0.0065712303 1.0305138e-08 2.5806247e-07 -1.914552e-07 -3.569186e-08 -0.0065712303 0 1349600 -0.0065712303 -0.0065712303 1.0123068e-08 2.5416009e-07 -1.8857522e-07 -3.5215671e-08 -0.0065712303 0 1349700 -0.0065712304 -0.0065712304 9.9454876e-09 2.5035396e-07 -1.8576633e-07 -3.4751168e-08 -0.0065712304 0 1349800 -0.0065712304 -0.0065712304 9.7722878e-09 2.4664127e-07 -1.8302643e-07 -3.4297978e-08 -0.0065712304 0 1349900 -0.0065712304 -0.0065712304 9.6033332e-09 2.4301925e-07 -1.8035347e-07 -3.3855779e-08 -0.0065712304 0 1350000 -0.0065712304 -0.0065712304 9.4385235e-09 2.3948528e-07 -1.7774552e-07 -3.3424192e-08 -0.0065712304 0 1350100 -0.0065712305 -0.0065712305 9.2777394e-09 2.3603677e-07 -1.7520065e-07 -3.3002904e-08 -0.0065712305 0 1350200 -0.0065712305 -0.0065712305 9.1208572e-09 2.3267123e-07 -1.7271703e-07 -3.259162e-08 -0.0065712305 0 1350300 -0.0065712305 -0.0065712305 8.9677931e-09 2.2938627e-07 -1.7029288e-07 -3.2190012e-08 -0.0065712305 0 1350400 -0.0065712306 -0.0065712306 8.8184268e-09 2.2617955e-07 -1.6792648e-07 -3.1797796e-08 -0.0065712306 0 1350500 -0.0065712306 -0.0065712306 8.6726632e-09 2.2304882e-07 -1.6561613e-07 -3.1414693e-08 -0.0065712306 0 1350600 -0.0065712306 -0.0065712306 8.5303996e-09 2.1999188e-07 -1.6336027e-07 -3.1040417e-08 -0.0065712306 0 1350700 -0.0065712306 -0.0065712306 8.3915367e-09 2.1700662e-07 -1.6115728e-07 -3.0674729e-08 -0.0065712306 0 1350800 -0.0065712307 -0.0065712307 8.2560015e-09 2.14091e-07 -1.5900565e-07 -3.0317338e-08 -0.0065712307 0 1350900 -0.0065712307 -0.0065712307 8.1236783e-09 2.1124301e-07 -1.5690394e-07 -2.9968032e-08 -0.0065712307 0 1351000 -0.0065712307 -0.0065712307 7.9944917e-09 2.0846075e-07 -1.5485071e-07 -2.9626557e-08 -0.0065712307 0 1351100 -0.0065712308 -0.0065712308 7.8683532e-09 2.0574234e-07 -1.528446e-07 -2.9292679e-08 -0.0065712308 0 1351200 -0.0065712308 -0.0065712308 7.7451811e-09 2.0308598e-07 -1.5088424e-07 -2.89662e-08 -0.0065712308 0 1351300 -0.0065712308 -0.0065712308 7.6248923e-09 2.0048992e-07 -1.4896837e-07 -2.8646879e-08 -0.0065712308 0 1351400 -0.0065712308 -0.0065712308 7.5074093e-09 1.9795248e-07 -1.4709572e-07 -2.833453e-08 -0.0065712308 0 1351500 -0.0065712309 -0.0065712309 7.3926568e-09 1.9547199e-07 -1.4526508e-07 -2.8028938e-08 -0.0065712309 0 1351600 -0.0065712309 -0.0065712309 7.2805629e-09 1.9304688e-07 -1.4347528e-07 -2.772991e-08 -0.0065712309 0 1351700 -0.0065712309 -0.0065712309 7.1710578e-09 1.906756e-07 -1.4172517e-07 -2.7437261e-08 -0.0065712309 0 1351800 -0.0065712309 -0.0065712309 7.0640637e-09 1.8835666e-07 -1.4001365e-07 -2.7150815e-08 -0.0065712309 0 1351900 -0.006571231 -0.006571231 6.9595133e-09 1.860886e-07 -1.3833966e-07 -2.6870397e-08 -0.006571231 0 1352000 -0.006571231 -0.006571231 6.8573438e-09 1.8387003e-07 -1.3670216e-07 -2.6595832e-08 -0.006571231 0 1352100 -0.006571231 -0.006571231 6.7574996e-09 1.8169959e-07 -1.3510014e-07 -2.632696e-08 -0.006571231 0 1352200 -0.0065712311 -0.0065712311 6.6598952e-09 1.7957594e-07 -1.3353263e-07 -2.606363e-08 -0.0065712311 0 1352300 -0.0065712311 -0.0065712311 6.5644994e-09 1.7749784e-07 -1.3199868e-07 -2.5805666e-08 -0.0065712311 0 1352400 -0.0065712311 -0.0065712311 6.4712307e-09 1.7546401e-07 -1.3049737e-07 -2.5552947e-08 -0.0065712311 0 1352500 -0.0065712311 -0.0065712311 6.3800306e-09 1.7347326e-07 -1.2902784e-07 -2.5305322e-08 -0.0065712311 0 1352600 -0.0065712312 -0.0065712312 6.2908763e-09 1.7152445e-07 -1.275892e-07 -2.5062625e-08 -0.0065712312 0 1352700 -0.0065712312 -0.0065712312 6.2036738e-09 1.6961642e-07 -1.2618063e-07 -2.4824761e-08 -0.0065712312 0 1352800 -0.0065712312 -0.0065712312 6.1183941e-09 1.6774808e-07 -1.2480133e-07 -2.4591571e-08 -0.0065712312 0 1352895 -0.0065712312 -0.0065712312 6.0391074e-09 1.6600896e-07 -1.2351737e-07 -2.4374272e-08 -0.0065712312 0 Loop time of 42.8784 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657122668676 -0.00657123122983 -0.00657123123008 Force two-norm initial, final = 4.49208e-06 4.99193e-07 Force max component initial, final = 3.42648e-06 1.02951e-07 Final line search alpha, max atom move = 1 1.02951e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.477 | 38.477 | 38.477 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96452 | 0.96452 | 0.96452 | 0.0 | 2.25 Output | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.06 Modify | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.03 Other | | 3.402 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352895 -0.0065709139 -0.0065709139 0.00042970625 -0.0006932089 0.00070523368 0.001277094 -0.0065709139 0 1352900 -0.0065709139 -0.0065709139 0.00020845415 -0.00059882853 0.00043970187 0.00078448912 -0.0065709139 0 1353000 -0.0065709141 -0.0065709141 4.1474026e-08 -5.6559157e-07 6.2218067e-07 6.7832972e-08 -0.0065709141 0 1353100 -0.0065709142 -0.0065709142 4.1551887e-08 9.6439062e-07 -7.087868e-07 -1.3094816e-07 -0.0065709142 0 1353200 -0.0065709143 -0.0065709143 4.0638754e-08 9.4416855e-07 -6.9503172e-07 -1.2722056e-07 -0.0065709143 0 1353300 -0.0065709144 -0.0065709144 3.9739018e-08 9.2053719e-07 -6.7755719e-07 -1.2376295e-07 -0.0065709144 0 1353400 -0.0065709145 -0.0065709145 3.8856428e-08 8.9762316e-07 -6.6061599e-07 -1.2043788e-07 -0.0065709145 0 1353500 -0.0065709146 -0.0065709146 3.7991114e-08 8.7541421e-07 -6.4420228e-07 -1.1723859e-07 -0.0065709146 0 1353600 -0.0065709147 -0.0065709147 3.7143162e-08 8.5388698e-07 -6.2829817e-07 -1.1415933e-07 -0.0065709147 0 1353700 -0.0065709147 -0.0065709147 3.6312589e-08 8.330189e-07 -6.1288643e-07 -1.1119469e-07 -0.0065709147 0 1353800 -0.0065709148 -0.0065709148 3.5499384e-08 8.1278813e-07 -5.9795043e-07 -1.0833954e-07 -0.0065709148 0 1353900 -0.0065709149 -0.0065709149 3.4703488e-08 7.931736e-07 -5.834741e-07 -1.0558903e-07 -0.0065709149 0 1354000 -0.006570915 -0.006570915 3.3924838e-08 7.7415502e-07 -5.6944199e-07 -1.0293852e-07 -0.006570915 0 1354100 -0.006570915 -0.006570915 3.3163295e-08 7.5571272e-07 -5.5583919e-07 -1.0038364e-07 -0.006570915 0 1354200 -0.0065709151 -0.0065709151 3.2418734e-08 7.3782776e-07 -5.4265133e-07 -9.792023e-08 -0.0065709151 0 1354300 -0.0065709152 -0.0065709152 3.1690987e-08 7.2048183e-07 -5.2986452e-07 -9.5544351e-08 -0.0065709152 0 1354400 -0.0065709153 -0.0065709153 3.0979879e-08 7.0365727e-07 -5.1746539e-07 -9.3252239e-08 -0.0065709153 0 1354500 -0.0065709153 -0.0065709153 3.0285207e-08 6.8733701e-07 -5.0544105e-07 -9.1040333e-08 -0.0065709153 0 1354600 -0.0065709154 -0.0065709154 2.9606752e-08 6.7150454e-07 -4.9377903e-07 -8.8905249e-08 -0.0065709154 0 1354700 -0.0065709154 -0.0065709154 2.8944287e-08 6.5614396e-07 -4.8246733e-07 -8.6843769e-08 -0.0065709154 0 1354800 -0.0065709155 -0.0065709155 2.8297563e-08 6.4123989e-07 -4.7149439e-07 -8.4852819e-08 -0.0065709155 0 1354900 -0.0065709156 -0.0065709156 2.7666348e-08 6.2677749e-07 -4.6084897e-07 -8.2929475e-08 -0.0065709156 0 1355000 -0.0065709156 -0.0065709156 2.7050364e-08 6.1274241e-07 -4.5052034e-07 -8.107098e-08 -0.0065709156 0 1355100 -0.0065709157 -0.0065709157 2.6449341e-08 5.9912079e-07 -4.4049806e-07 -7.9274698e-08 -0.0065709157 0 1355200 -0.0065709157 -0.0065709157 2.5863028e-08 5.8589925e-07 -4.307721e-07 -7.7538075e-08 -0.0065709157 0 1355300 -0.0065709158 -0.0065709158 2.5291116e-08 5.7306485e-07 -4.2133274e-07 -7.5858762e-08 -0.0065709158 0 1355400 -0.0065709158 -0.0065709158 2.4733364e-08 5.6060515e-07 -4.1217063e-07 -7.4234421e-08 -0.0065709158 0 1355500 -0.0065709159 -0.0065709159 2.4189446e-08 5.48508e-07 -4.0327675e-07 -7.2662912e-08 -0.0065709159 0 1355600 -0.0065709159 -0.0065709159 2.3659104e-08 5.3676181e-07 -3.9464236e-07 -7.1142146e-08 -0.0065709159 0 1355700 -0.006570916 -0.006570916 2.3142053e-08 5.253553e-07 -3.8625904e-07 -6.967011e-08 -0.006570916 0 1355800 -0.006570916 -0.006570916 2.2637994e-08 5.1427758e-07 -3.7811865e-07 -6.8244945e-08 -0.006570916 0 1355900 -0.0065709161 -0.0065709161 2.2146652e-08 5.0351814e-07 -3.7021336e-07 -6.6864822e-08 -0.0065709161 0 1356000 -0.0065709161 -0.0065709161 2.166774e-08 4.9306682e-07 -3.6253558e-07 -6.5528019e-08 -0.0065709161 0 1356100 -0.0065709162 -0.0065709162 2.1200983e-08 4.8291381e-07 -3.5507799e-07 -6.4232877e-08 -0.0065709162 0 1356200 -0.0065709162 -0.0065709162 2.074608e-08 4.730496e-07 -3.4783351e-07 -6.2977842e-08 -0.0065709162 0 1356300 -0.0065709163 -0.0065709163 2.0302777e-08 4.6346504e-07 -3.4079533e-07 -6.1761383e-08 -0.0065709163 0 1356400 -0.0065709163 -0.0065709163 1.9870786e-08 4.5415126e-07 -3.3395683e-07 -6.0582064e-08 -0.0065709163 0 1356500 -0.0065709164 -0.0065709164 1.944984e-08 4.4509969e-07 -3.2731166e-07 -5.9438513e-08 -0.0065709164 0 1356600 -0.0065709164 -0.0065709164 1.9039674e-08 4.3630208e-07 -3.2085366e-07 -5.8329396e-08 -0.0065709164 0 1356700 -0.0065709165 -0.0065709165 1.8640017e-08 4.277504e-07 -3.1457688e-07 -5.7253466e-08 -0.0065709165 0 1356800 -0.0065709165 -0.0065709165 1.8250607e-08 4.1943691e-07 -3.0847558e-07 -5.6209504e-08 -0.0065709165 0 1356900 -0.0065709165 -0.0065709165 1.78712e-08 4.1135416e-07 -3.0254422e-07 -5.5196349e-08 -0.0065709165 0 1357000 -0.0065709166 -0.0065709166 1.750154e-08 4.0349491e-07 -2.967774e-07 -5.4212886e-08 -0.0065709166 0 1357100 -0.0065709166 -0.0065709166 1.7141368e-08 3.9585216e-07 -2.9116998e-07 -5.3258074e-08 -0.0065709166 0 1357200 -0.0065709167 -0.0065709167 1.6790447e-08 3.8841916e-07 -2.8571695e-07 -5.2330872e-08 -0.0065709167 0 1357300 -0.0065709167 -0.0065709167 1.6448554e-08 3.811894e-07 -2.8041344e-07 -5.14303e-08 -0.0065709167 0 1357400 -0.0065709167 -0.0065709167 1.6115444e-08 3.7415655e-07 -2.7525479e-07 -5.0555433e-08 -0.0065709167 0 1357500 -0.0065709168 -0.0065709168 1.579088e-08 3.673145e-07 -2.7023649e-07 -4.9705375e-08 -0.0065709168 0 1357600 -0.0065709168 -0.0065709168 1.5474656e-08 3.6065736e-07 -2.6535415e-07 -4.8879241e-08 -0.0065709168 0 1357700 -0.0065709169 -0.0065709169 1.5166528e-08 3.5417939e-07 -2.6060357e-07 -4.8076236e-08 -0.0065709169 0 1357800 -0.0065709169 -0.0065709169 1.4866305e-08 3.478751e-07 -2.5598064e-07 -4.7295538e-08 -0.0065709169 0 1357900 -0.0065709169 -0.0065709169 1.4573767e-08 3.4173913e-07 -2.5148145e-07 -4.6536388e-08 -0.0065709169 0 1358000 -0.006570917 -0.006570917 1.4288712e-08 3.3576633e-07 -2.4710214e-07 -4.5798052e-08 -0.006570917 0 1358100 -0.006570917 -0.006570917 1.4010933e-08 3.2995169e-07 -2.4283905e-07 -4.5079843e-08 -0.006570917 0 1358200 -0.006570917 -0.006570917 1.3740249e-08 3.2429041e-07 -2.386886e-07 -4.438106e-08 -0.006570917 0 1358300 -0.0065709171 -0.0065709171 1.3476457e-08 3.1877778e-07 -2.3464735e-07 -4.3701057e-08 -0.0065709171 0 1358400 -0.0065709171 -0.0065709171 1.3219376e-08 3.1340929e-07 -2.3071195e-07 -4.3039216e-08 -0.0065709171 0 1358500 -0.0065709172 -0.0065709172 1.2968816e-08 3.0818057e-07 -2.2687918e-07 -4.2394947e-08 -0.0065709172 0 1358600 -0.0065709172 -0.0065709172 1.2724604e-08 3.0308739e-07 -2.2314593e-07 -4.1767641e-08 -0.0065709172 0 1358700 -0.0065709172 -0.0065709172 1.248658e-08 2.9812566e-07 -2.1950917e-07 -4.1156758e-08 -0.0065709172 0 1358800 -0.0065709173 -0.0065709173 1.2254557e-08 2.9329141e-07 -2.1596597e-07 -4.0561767e-08 -0.0065709173 0 1358900 -0.0065709173 -0.0065709173 1.2028388e-08 2.8858082e-07 -2.1251352e-07 -3.9982138e-08 -0.0065709173 0 1359000 -0.0065709173 -0.0065709173 1.1807891e-08 2.8399017e-07 -2.0914911e-07 -3.9417388e-08 -0.0065709173 0 1359100 -0.0065709174 -0.0065709174 1.1592937e-08 2.7951588e-07 -2.0587004e-07 -3.8867029e-08 -0.0065709174 0 1359200 -0.0065709174 -0.0065709174 1.1383353e-08 2.7515447e-07 -2.0267381e-07 -3.8330603e-08 -0.0065709174 0 1359300 -0.0065709174 -0.0065709174 1.1179002e-08 2.7090259e-07 -1.9955792e-07 -3.7807669e-08 -0.0065709174 0 1359400 -0.0065709175 -0.0065709175 1.0979735e-08 2.6675699e-07 -1.9651998e-07 -3.7297808e-08 -0.0065709175 0 1359500 -0.0065709175 -0.0065709175 1.0785422e-08 2.6271451e-07 -1.9355766e-07 -3.6800589e-08 -0.0065709175 0 1359600 -0.0065709175 -0.0065709175 1.0595919e-08 2.5877211e-07 -1.9066873e-07 -3.6315625e-08 -0.0065709175 0 1359700 -0.0065709175 -0.0065709175 1.0411083e-08 2.5492683e-07 -1.8785104e-07 -3.5842544e-08 -0.0065709175 0 1359800 -0.0065709176 -0.0065709176 1.0230813e-08 2.5117585e-07 -1.8510246e-07 -3.5380956e-08 -0.0065709176 0 1359900 -0.0065709176 -0.0065709176 1.0054965e-08 2.4751638e-07 -1.8242096e-07 -3.4930518e-08 -0.0065709176 0 1360000 -0.0065709176 -0.0065709176 9.8834156e-09 2.4394573e-07 -1.798046e-07 -3.4490889e-08 -0.0065709176 0 1360100 -0.0065709177 -0.0065709177 9.7160436e-09 2.4046132e-07 -1.7725145e-07 -3.4061737e-08 -0.0065709177 0 1360200 -0.0065709177 -0.0065709177 9.5527604e-09 2.3706068e-07 -1.7475967e-07 -3.3642735e-08 -0.0065709177 0 1360300 -0.0065709177 -0.0065709177 9.393417e-09 2.3374133e-07 -1.7232749e-07 -3.323359e-08 -0.0065709177 0 1360400 -0.0065709178 -0.0065709178 9.2379299e-09 2.3050094e-07 -1.6995317e-07 -3.2833987e-08 -0.0065709178 0 1360500 -0.0065709178 -0.0065709178 9.0861902e-09 2.2733724e-07 -1.6763503e-07 -3.2443639e-08 -0.0065709178 0 1360600 -0.0065709178 -0.0065709178 8.9380885e-09 2.2424802e-07 -1.6537147e-07 -3.2062277e-08 -0.0065709178 0 1360700 -0.0065709179 -0.0065709179 8.7935215e-09 2.2123113e-07 -1.6316091e-07 -3.1689656e-08 -0.0065709179 0 1360800 -0.0065709179 -0.0065709179 8.6524e-09 2.1828451e-07 -1.6100183e-07 -3.1325478e-08 -0.0065709179 0 1360900 -0.0065709179 -0.0065709179 8.5146335e-09 2.1540617e-07 -1.5889276e-07 -3.0969509e-08 -0.0065709179 0 1361000 -0.0065709179 -0.0065709179 8.3801168e-09 2.1259415e-07 -1.5683228e-07 -3.0621513e-08 -0.0065709179 0 1361100 -0.006570918 -0.006570918 8.2487751e-09 2.0984658e-07 -1.54819e-07 -3.0281252e-08 -0.006570918 0 1361200 -0.006570918 -0.006570918 8.1205178e-09 2.0716165e-07 -1.5285161e-07 -2.994849e-08 -0.006570918 0 1361300 -0.006570918 -0.006570918 7.9952459e-09 2.0453756e-07 -1.5092877e-07 -2.9623051e-08 -0.006570918 0 1361400 -0.0065709181 -0.0065709181 7.8728891e-09 2.0197263e-07 -1.4904927e-07 -2.930469e-08 -0.0065709181 0 1361500 -0.0065709181 -0.0065709181 7.7533798e-09 1.9946519e-07 -1.4721186e-07 -2.8993194e-08 -0.0065709181 0 1361600 -0.0065709181 -0.0065709181 7.6366272e-09 1.9701365e-07 -1.4541538e-07 -2.8688392e-08 -0.0065709181 0 1361700 -0.0065709181 -0.0065709181 7.5225562e-09 1.9461644e-07 -1.4365869e-07 -2.8390082e-08 -0.0065709181 0 1361800 -0.0065709182 -0.0065709182 7.4111023e-09 1.9227206e-07 -1.4194068e-07 -2.8098079e-08 -0.0065709182 0 1361900 -0.0065709182 -0.0065709182 7.3021894e-09 1.8997904e-07 -1.4026027e-07 -2.7812208e-08 -0.0065709182 0 1362000 -0.0065709182 -0.0065709182 7.195757e-09 1.8773599e-07 -1.3861642e-07 -2.7532293e-08 -0.0065709182 0 1362100 -0.0065709182 -0.0065709182 7.0917138e-09 1.8554149e-07 -1.3700816e-07 -2.7258185e-08 -0.0065709182 0 1362200 -0.0065709183 -0.0065709183 6.9900205e-09 1.8339425e-07 -1.3543448e-07 -2.6989705e-08 -0.0065709183 0 1362300 -0.0065709183 -0.0065709183 6.8906042e-09 1.8129295e-07 -1.3389444e-07 -2.6726702e-08 -0.0065709183 0 1362400 -0.0065709183 -0.0065709183 6.7934154e-09 1.7923638e-07 -1.3238712e-07 -2.6469016e-08 -0.0065709183 0 1362500 -0.0065709184 -0.0065709184 6.6983692e-09 1.7722329e-07 -1.3091165e-07 -2.6216528e-08 -0.0065709184 0 1362600 -0.0065709184 -0.0065709184 6.6054394e-09 1.7525252e-07 -1.2946714e-07 -2.5969057e-08 -0.0065709184 0 1362700 -0.0065709184 -0.0065709184 6.5145466e-09 1.7332292e-07 -1.2805278e-07 -2.5726506e-08 -0.0065709184 0 1362800 -0.0065709184 -0.0065709184 6.4256415e-09 1.714334e-07 -1.2666775e-07 -2.5488724e-08 -0.0065709184 0 1362895 -0.0065709185 -0.0065709185 6.3429885e-09 1.696745e-07 -1.2537842e-07 -2.5267121e-08 -0.0065709185 0 Loop time of 42.969 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657091387063 -0.00657091845772 -0.00657091845798 Force two-norm initial, final = 4.38721e-06 5.08731e-07 Force max component initial, final = 3.3698e-06 1.03035e-07 Final line search alpha, max atom move = 1 1.03035e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.847 | 38.847 | 38.847 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.019 | 1.019 | 1.019 | 0.0 | 2.37 Output | 0.0033109 | 0.0033109 | 0.0033109 | 0.0 | 0.01 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.30 Other | | 2.97 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362895 -0.0065706078 -0.0065706078 0.00042135064 -0.00066581106 0.00067827369 0.0012515893 -0.0065706078 0 1362900 -0.0065706079 -0.0065706079 0.0002044128 -0.00057672124 0.00042122753 0.00076873211 -0.0065706079 0 1363000 -0.006570608 -0.006570608 4.3180787e-08 -4.9868586e-07 5.6666804e-07 6.1560175e-08 -0.006570608 0 1363100 -0.0065706081 -0.0065706081 4.3210483e-08 9.7059235e-07 -7.0851044e-07 -1.3245046e-07 -0.0065706081 0 1363200 -0.0065706082 -0.0065706082 4.224904e-08 9.5011929e-07 -6.9465276e-07 -1.287194e-07 -0.0065706082 0 1363300 -0.0065706083 -0.0065706083 4.1302922e-08 9.2640518e-07 -6.7724067e-07 -1.2525575e-07 -0.0065706083 0 1363400 -0.0065706084 -0.0065706084 4.037581e-08 9.0341111e-07 -6.6035994e-07 -1.2192373e-07 -0.0065706084 0 1363500 -0.0065706085 -0.0065706085 3.9467727e-08 8.8112421e-07 -6.4400435e-07 -1.1871668e-07 -0.0065706085 0 1363600 -0.0065706086 -0.0065706086 3.8578686e-08 8.5952114e-07 -6.2815612e-07 -1.1562897e-07 -0.0065706086 0 1363700 -0.0065706086 -0.0065706086 3.7708608e-08 8.3857919e-07 -6.1279809e-07 -1.1265528e-07 -0.0065706086 0 1363800 -0.0065706087 -0.0065706087 3.685742e-08 8.1827651e-07 -5.9791373e-07 -1.0979052e-07 -0.0065706087 0 1363900 -0.0065706088 -0.0065706088 3.6024992e-08 7.9859195e-07 -5.8348705e-07 -1.0702993e-07 -0.0065706088 0 1364000 -0.0065706089 -0.0065706089 3.5211182e-08 7.7950516e-07 -5.695027e-07 -1.0436892e-07 -0.0065706089 0 1364100 -0.0065706089 -0.0065706089 3.4415809e-08 7.6099643e-07 -5.5594582e-07 -1.0180319e-07 -0.0065706089 0 1364200 -0.006570609 -0.006570609 3.3638653e-08 7.4304674e-07 -5.4280213e-07 -9.9328652e-08 -0.006570609 0 1364300 -0.0065706091 -0.0065706091 3.2879526e-08 7.2563776e-07 -5.3005782e-07 -9.6941366e-08 -0.0065706091 0 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-0.0065706097 -0.0065706097 2.6221073e-08 5.7767124e-07 -4.2187199e-07 -7.7136035e-08 -0.0065706097 0 1365400 -0.0065706097 -0.0065706097 2.5642083e-08 5.6516374e-07 -4.1273774e-07 -7.5499745e-08 -0.0065706097 0 1365500 -0.0065706098 -0.0065706098 2.5077646e-08 5.5301999e-07 -4.0387069e-07 -7.3916364e-08 -0.0065706098 0 1365600 -0.0065706098 -0.0065706098 2.4527458e-08 5.412283e-07 -3.9526213e-07 -7.23838e-08 -0.0065706098 0 1365700 -0.0065706099 -0.0065706099 2.3991201e-08 5.2977737e-07 -3.8690367e-07 -7.0900095e-08 -0.0065706099 0 1365800 -0.0065706099 -0.0065706099 2.3468566e-08 5.186563e-07 -3.7878723e-07 -6.9463369e-08 -0.0065706099 0 1365900 -0.00657061 -0.00657061 2.2959242e-08 5.0785454e-07 -3.70905e-07 -6.8071811e-08 -0.00657061 0 1366000 -0.00657061 -0.00657061 2.2462915e-08 4.9736187e-07 -3.6324942e-07 -6.6723707e-08 -0.00657061 0 1366100 -0.0065706101 -0.0065706101 2.1979297e-08 4.871685e-07 -3.558132e-07 -6.5417406e-08 -0.0065706101 0 1366200 -0.0065706101 -0.0065706101 2.1508066e-08 4.7726486e-07 -3.4858932e-07 -6.4151345e-08 -0.0065706101 0 1366300 -0.0065706102 -0.0065706102 2.1048934e-08 4.6764179e-07 -3.4157096e-07 -6.2924034e-08 -0.0065706102 0 1366400 -0.0065706102 -0.0065706102 2.060161e-08 4.5829039e-07 -3.3475155e-07 -6.1734007e-08 -0.0065706102 0 1366500 -0.0065706103 -0.0065706103 2.0165801e-08 4.4920205e-07 -3.2812476e-07 -6.0579891e-08 -0.0065706103 0 1366600 -0.0065706103 -0.0065706103 1.9741218e-08 4.4036851e-07 -3.2168446e-07 -5.9460388e-08 -0.0065706103 0 1366700 -0.0065706104 -0.0065706104 1.9327583e-08 4.317817e-07 -3.1542473e-07 -5.8374222e-08 -0.0065706104 0 1366800 -0.0065706104 -0.0065706104 1.8924617e-08 4.2343389e-07 -3.0933984e-07 -5.7320197e-08 -0.0065706104 0 1366900 -0.0065706104 -0.0065706104 1.8532049e-08 4.1531757e-07 -3.0342428e-07 -5.6297147e-08 -0.0065706104 0 1367000 -0.0065706105 -0.0065706105 1.8149611e-08 4.074255e-07 -2.976727e-07 -5.5303969e-08 -0.0065706105 0 1367100 -0.0065706105 -0.0065706105 1.7777051e-08 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-2.4812177e-07 -4.6801026e-08 -0.0065706109 0 1368100 -0.0065706109 -0.0065706109 1.4540472e-08 3.3356502e-07 -2.4386871e-07 -4.6074892e-08 -0.0065706109 0 1368200 -0.006570611 -0.006570611 1.4260714e-08 3.2787841e-07 -2.3972792e-07 -4.5368345e-08 -0.006570611 0 1368300 -0.006570611 -0.006570611 1.398809e-08 3.2234096e-07 -2.3569595e-07 -4.4680738e-08 -0.006570611 0 1368400 -0.006570611 -0.006570611 1.372241e-08 3.1694816e-07 -2.3176948e-07 -4.4011446e-08 -0.006570611 0 1368500 -0.0065706111 -0.0065706111 1.3463488e-08 3.1169563e-07 -2.2794532e-07 -4.3359844e-08 -0.0065706111 0 1368600 -0.0065706111 -0.0065706111 1.3211135e-08 3.0657911e-07 -2.2422033e-07 -4.2725378e-08 -0.0065706111 0 1368700 -0.0065706111 -0.0065706111 1.2965163e-08 3.015945e-07 -2.2059153e-07 -4.2107477e-08 -0.0065706111 0 1368800 -0.0065706112 -0.0065706112 1.2725424e-08 2.9673784e-07 -2.1705598e-07 -4.1505585e-08 -0.0065706112 0 1368900 -0.0065706112 -0.0065706112 1.249171e-08 2.9200525e-07 -2.136109e-07 -4.0919221e-08 -0.0065706112 0 1369000 -0.0065706112 -0.0065706112 1.2263891e-08 2.8739307e-07 -2.1025355e-07 -4.0347849e-08 -0.0065706112 0 1369100 -0.0065706113 -0.0065706113 1.2041776e-08 2.8289765e-07 -2.069813e-07 -3.9791021e-08 -0.0065706113 0 1369200 -0.0065706113 -0.0065706113 1.1825226e-08 2.7851551e-07 -2.037916e-07 -3.9248238e-08 -0.0065706113 0 1369300 -0.0065706113 -0.0065706113 1.1614077e-08 2.7424331e-07 -2.0068199e-07 -3.8719094e-08 -0.0065706113 0 1369400 -0.0065706114 -0.0065706114 1.1408182e-08 2.7007776e-07 -1.9765008e-07 -3.8203132e-08 -0.0065706114 0 1369500 -0.0065706114 -0.0065706114 1.12074e-08 2.6601571e-07 -1.9469357e-07 -3.7699942e-08 -0.0065706114 0 1369600 -0.0065706114 -0.0065706114 1.1011586e-08 2.6205411e-07 -1.9181021e-07 -3.7209135e-08 -0.0065706114 0 1369700 -0.0065706115 -0.0065706115 1.0820604e-08 2.5818999e-07 -1.8899787e-07 -3.6730304e-08 -0.0065706115 0 1369800 -0.0065706115 -0.0065706115 1.0634321e-08 2.544205e-07 -1.8625442e-07 -3.6263111e-08 -0.0065706115 0 1369900 -0.0065706115 -0.0065706115 1.0452612e-08 2.5074286e-07 -1.8357787e-07 -3.5807159e-08 -0.0065706115 0 1370000 -0.0065706116 -0.0065706116 1.0275341e-08 2.4715438e-07 -1.8096622e-07 -3.5362135e-08 -0.0065706116 0 1370100 -0.0065706116 -0.0065706116 1.0102387e-08 2.4365248e-07 -1.7841762e-07 -3.4927696e-08 -0.0065706116 0 1370200 -0.0065706116 -0.0065706116 9.9336342e-09 2.4023462e-07 -1.759302e-07 -3.4503515e-08 -0.0065706116 0 1370300 -0.0065706117 -0.0065706117 9.7689667e-09 2.3689838e-07 -1.7350219e-07 -3.4089287e-08 -0.0065706117 0 1370400 -0.0065706117 -0.0065706117 9.6082816e-09 2.336414e-07 -1.7113186e-07 -3.3684693e-08 -0.0065706117 0 1370500 -0.0065706117 -0.0065706117 9.4514471e-09 2.3046138e-07 -1.6881756e-07 -3.3289477e-08 -0.0065706117 0 1370600 -0.0065706117 -0.0065706117 9.2983756e-09 2.2735613e-07 -1.6655767e-07 -3.2903336e-08 -0.0065706117 0 1370700 -0.0065706118 -0.0065706118 9.148953e-09 2.2432349e-07 -1.6435063e-07 -3.2526008e-08 -0.0065706118 0 1370800 -0.0065706118 -0.0065706118 9.0030928e-09 2.2136141e-07 -1.6219491e-07 -3.2157222e-08 -0.0065706118 0 1370900 -0.0065706118 -0.0065706118 8.8606756e-09 2.1846784e-07 -1.6008906e-07 -3.1796751e-08 -0.0065706118 0 1371000 -0.0065706119 -0.0065706119 8.7216212e-09 2.1564086e-07 -1.5803166e-07 -3.1444336e-08 -0.0065706119 0 1371100 -0.0065706119 -0.0065706119 8.5858409e-09 2.1287858e-07 -1.5602132e-07 -3.1099738e-08 -0.0065706119 0 1371200 -0.0065706119 -0.0065706119 8.4532331e-09 2.1017916e-07 -1.5405673e-07 -3.0762729e-08 -0.0065706119 0 1371300 -0.006570612 -0.006570612 8.3237291e-09 2.0754086e-07 -1.5213657e-07 -3.0433098e-08 -0.006570612 0 1371400 -0.006570612 -0.006570612 8.1972219e-09 2.0496192e-07 -1.5025962e-07 -3.0110636e-08 -0.006570612 0 1371500 -0.006570612 -0.006570612 8.073645e-09 2.0244071e-07 -1.4842465e-07 -2.9795125e-08 -0.006570612 0 1371600 -0.006570612 -0.006570612 7.9529124e-09 1.9997561e-07 -1.466305e-07 -2.9486378e-08 -0.006570612 0 1371700 -0.0065706121 -0.0065706121 7.8349447e-09 1.9756505e-07 -1.4487602e-07 -2.91842e-08 -0.0065706121 0 1371800 -0.0065706121 -0.0065706121 7.7196831e-09 1.9520755e-07 -1.4316011e-07 -2.8888396e-08 -0.0065706121 0 1371900 -0.0065706121 -0.0065706121 7.6070378e-09 1.9290161e-07 -1.414817e-07 -2.8598792e-08 -0.0065706121 0 1372000 -0.0065706122 -0.0065706122 7.4969372e-09 1.9064581e-07 -1.3983977e-07 -2.8315229e-08 -0.0065706122 0 1372100 -0.0065706122 -0.0065706122 7.38932e-09 1.8843878e-07 -1.382333e-07 -2.8037523e-08 -0.0065706122 0 1372200 -0.0065706122 -0.0065706122 7.2841247e-09 1.8627921e-07 -1.3666132e-07 -2.7765513e-08 -0.0065706122 0 1372300 -0.0065706122 -0.0065706122 7.1812734e-09 1.8416576e-07 -1.351229e-07 -2.7499038e-08 -0.0065706122 0 1372400 -0.0065706123 -0.0065706123 7.0807162e-09 1.8209721e-07 -1.3361711e-07 -2.7237951e-08 -0.0065706123 0 1372500 -0.0065706123 -0.0065706123 6.9823787e-09 1.8007233e-07 -1.3214307e-07 -2.6982117e-08 -0.0065706123 0 1372600 -0.0065706123 -0.0065706123 6.8862045e-09 1.7808993e-07 -1.3069994e-07 -2.6731375e-08 -0.0065706123 0 1372700 -0.0065706123 -0.0065706123 6.7921479e-09 1.7614889e-07 -1.2928686e-07 -2.6485586e-08 -0.0065706123 0 1372800 -0.0065706124 -0.0065706124 6.7001411e-09 1.7424809e-07 -1.2790303e-07 -2.6244635e-08 -0.0065706124 0 1372895 -0.0065706124 -0.0065706124 6.614585e-09 1.7247861e-07 -1.2661477e-07 -2.6020079e-08 -0.0065706124 0 Loop time of 43.0005 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657060779459 -0.00657061239944 -0.00657061239971 Force two-norm initial, final = 4.27309e-06 5.16649e-07 Force max component initial, final = 3.30259e-06 1.02749e-07 Final line search alpha, max atom move = 1 1.02749e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.189 | 39.189 | 39.189 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87442 | 0.87442 | 0.87442 | 0.0 | 2.03 Output | 0.0034206 | 0.0034206 | 0.0034206 | 0.0 | 0.01 Modify | 0.027221 | 0.027221 | 0.027221 | 0.0 | 0.06 Other | | 2.906 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372895 -0.0065703093 -0.0065703093 0.00041171258 -0.00063811506 0.00065091086 0.0012223419 -0.0065703093 0 1372900 -0.0065703094 -0.0065703094 0.00019974859 -0.00055415463 0.0004027147 0.00075068571 -0.0065703094 0 1373000 -0.0065703096 -0.0065703096 4.4617484e-08 -4.3618607e-07 5.1445014e-07 5.5588383e-08 -0.0065703096 0 1373100 -0.0065703097 -0.0065703097 4.46007e-08 9.7169971e-07 -7.0472542e-07 -1.3317219e-07 -0.0065703097 0 1373200 -0.0065703097 -0.0065703097 4.3597456e-08 9.5110478e-07 -6.9085282e-07 -1.2945959e-07 -0.0065703097 0 1373300 -0.0065703098 -0.0065703098 4.2611328e-08 9.2743474e-07 -6.7359034e-07 -1.2601041e-07 -0.0065703098 0 1373400 -0.0065703099 -0.0065703099 4.1645899e-08 9.0448339e-07 -6.5685449e-07 -1.226912e-07 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3.4131164e-07 -2.4793405e-07 -4.7533911e-08 -0.0065703124 0 1378100 -0.0065703124 -0.0065703124 1.4986572e-08 3.3547578e-07 -2.4371185e-07 -4.6804214e-08 -0.0065703124 0 1378200 -0.0065703125 -0.0065703125 1.4699472e-08 3.2979351e-07 -2.3960096e-07 -4.6094129e-08 -0.0065703125 0 1378300 -0.0065703125 -0.0065703125 1.4419709e-08 3.2426016e-07 -2.3559801e-07 -4.540302e-08 -0.0065703125 0 1378400 -0.0065703125 -0.0065703125 1.4147076e-08 3.1887119e-07 -2.316997e-07 -4.4730268e-08 -0.0065703125 0 1378500 -0.0065703126 -0.0065703126 1.3881383e-08 3.1362223e-07 -2.2790282e-07 -4.4075259e-08 -0.0065703126 0 1378600 -0.0065703126 -0.0065703126 1.3622429e-08 3.0850905e-07 -2.2420434e-07 -4.3437426e-08 -0.0065703126 0 1378700 -0.0065703126 -0.0065703126 1.3370051e-08 3.0352755e-07 -2.2060121e-07 -4.2816185e-08 -0.0065703126 0 1378800 -0.0065703127 -0.0065703127 1.3124043e-08 2.9867377e-07 -2.1709061e-07 -4.2211032e-08 -0.0065703127 0 1378900 -0.0065703127 -0.0065703127 1.2884241e-08 2.9394385e-07 -2.1366971e-07 -4.1621416e-08 -0.0065703127 0 1379000 -0.0065703128 -0.0065703128 1.2650478e-08 2.8933412e-07 -2.1033584e-07 -4.1046853e-08 -0.0065703128 0 1379100 -0.0065703128 -0.0065703128 1.2422572e-08 2.8484096e-07 -2.0708636e-07 -4.048688e-08 -0.0065703128 0 1379200 -0.0065703128 -0.0065703128 1.2200375e-08 2.804609e-07 -2.0391878e-07 -3.9941002e-08 -0.0065703128 0 1379300 -0.0065703129 -0.0065703129 1.1983724e-08 2.761906e-07 -2.0083063e-07 -3.9408801e-08 -0.0065703129 0 1379400 -0.0065703129 -0.0065703129 1.1772457e-08 2.7202676e-07 -1.9781955e-07 -3.8889835e-08 -0.0065703129 0 1379500 -0.0065703129 -0.0065703129 1.1566438e-08 2.6796626e-07 -1.9488326e-07 -3.8383679e-08 -0.0065703129 0 1379600 -0.006570313 -0.006570313 1.1365502e-08 2.6400603e-07 -1.9201956e-07 -3.7889967e-08 -0.006570313 0 1379700 -0.006570313 -0.006570313 1.116953e-08 2.6014314e-07 -1.8922627e-07 -3.7408279e-08 -0.006570313 0 1379800 -0.006570313 -0.006570313 1.0978389e-08 2.5637473e-07 -1.8650133e-07 -3.6938231e-08 -0.006570313 0 1379900 -0.0065703131 -0.0065703131 1.0791914e-08 2.5269801e-07 -1.8384275e-07 -3.6479513e-08 -0.0065703131 0 1380000 -0.0065703131 -0.0065703131 1.0610003e-08 2.4911034e-07 -1.8124858e-07 -3.6031748e-08 -0.0065703131 0 1380100 -0.0065703131 -0.0065703131 1.043252e-08 2.456091e-07 -1.7871693e-07 -3.5594617e-08 -0.0065703131 0 1380200 -0.0065703131 -0.0065703131 1.0259334e-08 2.4219177e-07 -1.7624598e-07 -3.5167788e-08 -0.0065703131 0 1380300 -0.0065703132 -0.0065703132 1.0090339e-08 2.3885594e-07 -1.7383397e-07 -3.4750953e-08 -0.0065703132 0 1380400 -0.0065703132 -0.0065703132 9.9254264e-09 2.3559926e-07 -1.7147919e-07 -3.4343785e-08 -0.0065703132 0 1380500 -0.0065703132 -0.0065703132 9.7644538e-09 2.3241942e-07 -1.6917999e-07 -3.3946062e-08 -0.0065703132 0 1380600 -0.0065703133 -0.0065703133 9.6073453e-09 2.2931425e-07 -1.6693478e-07 -3.3557438e-08 -0.0065703133 0 1380700 -0.0065703133 -0.0065703133 9.4539746e-09 2.2628158e-07 -1.6474199e-07 -3.3177672e-08 -0.0065703133 0 1380800 -0.0065703133 -0.0065703133 9.3042442e-09 2.2331935e-07 -1.6260012e-07 -3.2806494e-08 -0.0065703133 0 1380900 -0.0065703134 -0.0065703134 9.1580454e-09 2.2042555e-07 -1.6050774e-07 -3.244367e-08 -0.0065703134 0 1381000 -0.0065703134 -0.0065703134 9.0153031e-09 2.1759825e-07 -1.5846342e-07 -3.2088922e-08 -0.0065703134 0 1381100 -0.0065703134 -0.0065703134 8.8758987e-09 2.1483555e-07 -1.564658e-07 -3.1742048e-08 -0.0065703134 0 1381200 -0.0065703135 -0.0065703135 8.7397517e-09 2.1213563e-07 -1.5451358e-07 -3.1402801e-08 -0.0065703135 0 1381300 -0.0065703135 -0.0065703135 8.606776e-09 2.0949674e-07 -1.5260545e-07 -3.1070964e-08 -0.0065703135 0 1381400 -0.0065703135 -0.0065703135 8.4768856e-09 2.0691715e-07 -1.5074017e-07 -3.0746326e-08 -0.0065703135 0 1381500 -0.0065703135 -0.0065703135 8.349985e-09 2.043952e-07 -1.4891656e-07 -3.0428686e-08 -0.0065703135 0 1381600 -0.0065703136 -0.0065703136 8.2260022e-09 2.019293e-07 -1.4713345e-07 -3.011784e-08 -0.0065703136 0 1381700 -0.0065703136 -0.0065703136 8.1048629e-09 1.9951788e-07 -1.4538971e-07 -2.9813582e-08 -0.0065703136 0 1381800 -0.0065703136 -0.0065703136 7.9864747e-09 1.9715942e-07 -1.4368424e-07 -2.9515749e-08 -0.0065703136 0 1381900 -0.0065703137 -0.0065703137 7.8707735e-09 1.9485246e-07 -1.4201599e-07 -2.9224156e-08 -0.0065703137 0 1382000 -0.0065703137 -0.0065703137 7.7576856e-09 1.925956e-07 -1.4038393e-07 -2.8938616e-08 -0.0065703137 0 1382100 -0.0065703137 -0.0065703137 7.6471331e-09 1.9038745e-07 -1.3878708e-07 -2.8658976e-08 -0.0065703137 0 1382200 -0.0065703137 -0.0065703137 7.5390623e-09 1.8822669e-07 -1.3722444e-07 -2.8385059e-08 -0.0065703137 0 1382300 -0.0065703138 -0.0065703138 7.4333941e-09 1.86112e-07 -1.356951e-07 -2.8116714e-08 -0.0065703138 0 1382400 -0.0065703138 -0.0065703138 7.330069e-09 1.8404215e-07 -1.3419816e-07 -2.7853786e-08 -0.0065703138 0 1382500 -0.0065703138 -0.0065703138 7.2290222e-09 1.8201593e-07 -1.3273273e-07 -2.7596131e-08 -0.0065703138 0 1382600 -0.0065703139 -0.0065703139 7.1301944e-09 1.8003214e-07 -1.3129796e-07 -2.73436e-08 -0.0065703139 0 1382700 -0.0065703139 -0.0065703139 7.0335329e-09 1.7808967e-07 -1.2989301e-07 -2.709606e-08 -0.0065703139 0 1382800 -0.0065703139 -0.0065703139 6.9389663e-09 1.7618738e-07 -1.2851712e-07 -2.6853368e-08 -0.0065703139 0 1382895 -0.0065703139 -0.0065703139 6.8510278e-09 1.7441646e-07 -1.2723619e-07 -2.6627192e-08 -0.0065703139 0 Loop time of 43.033 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657030934361 -0.00657031394061 -0.00657031394089 Force two-norm initial, final = 4.15028e-06 5.2296e-07 Force max component initial, final = 3.2255e-06 1.0211e-07 Final line search alpha, max atom move = 1 1.0211e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.056 | 38.056 | 38.056 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0624 | 1.0624 | 1.0624 | 0.0 | 2.47 Output | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.06 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.24 Other | | 3.786 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382895 -0.0065700193 -0.0065700193 0.00040087302 -0.00061016698 0.00062319571 0.0011895903 -0.0065700193 0 1382900 -0.0065700194 -0.0065700194 0.00019450069 -0.00053117912 0.00038418486 0.00073049633 -0.0065700194 0 1383000 -0.0065700195 -0.0065700195 4.5767214e-08 -3.7813064e-07 4.6548519e-07 4.9947096e-08 -0.0065700195 0 1383100 -0.0065700196 -0.0065700196 4.5706296e-08 9.6779838e-07 -6.9755959e-07 -1.331199e-07 -0.0065700196 0 1383200 -0.0065700197 -0.0065700197 4.466827e-08 9.4720818e-07 -6.8375638e-07 -1.2944699e-07 -0.0065700197 0 1383300 -0.0065700198 -0.0065700198 4.3649007e-08 9.2370622e-07 -6.66727e-07 -1.260322e-07 -0.0065700198 0 1383400 -0.0065700199 -0.0065700199 4.2651967e-08 9.0091776e-07 -6.5021688e-07 -1.2274497e-07 -0.0065700199 0 1383500 -0.00657002 -0.00657002 4.1677022e-08 8.7882934e-07 -6.3421929e-07 -1.1957898e-07 -0.00657002 0 1383600 -0.0065700201 -0.0065700201 4.0723982e-08 8.5741777e-07 -6.1871694e-07 -1.1652888e-07 -0.0065700201 0 1383700 -0.0065700201 -0.0065700201 3.9792657e-08 8.3666063e-07 -6.0369309e-07 -1.1358957e-07 -0.0065700201 0 1383800 -0.0065700202 -0.0065700202 3.8882798e-08 8.165363e-07 -5.8913166e-07 -1.1075624e-07 -0.0065700202 0 1383900 -0.0065700203 -0.0065700203 3.7994169e-08 7.970239e-07 -5.7501708e-07 -1.0802431e-07 -0.0065700203 0 1384000 -0.0065700204 -0.0065700204 3.7126465e-08 7.7810323e-07 -5.613344e-07 -1.0538943e-07 -0.0065700204 0 1384100 -0.0065700204 -0.0065700204 3.6279418e-08 7.5975484e-07 -5.4806912e-07 -1.0284747e-07 -0.0065700204 0 1384200 -0.0065700205 -0.0065700205 3.5452703e-08 7.4195992e-07 -5.3520733e-07 -1.0039448e-07 -0.0065700205 0 1384300 -0.0065700206 -0.0065700206 3.4645984e-08 7.247003e-07 -5.227356e-07 -9.8026754e-08 -0.0065700206 0 1384400 -0.0065700206 -0.0065700206 3.3858947e-08 7.0795847e-07 -5.1064091e-07 -9.5740718e-08 -0.0065700206 0 1384500 -0.0065700207 -0.0065700207 3.3091222e-08 6.9171745e-07 -4.9891078e-07 -9.3533002e-08 -0.0065700207 0 1384600 -0.0065700208 -0.0065700208 3.2342472e-08 6.7596094e-07 -4.8753314e-07 -9.1400376e-08 -0.0065700208 0 1384700 -0.0065700208 -0.0065700208 3.1612337e-08 6.6067311e-07 -4.7649633e-07 -8.9339775e-08 -0.0065700208 0 1384800 -0.0065700209 -0.0065700209 3.0900447e-08 6.4583872e-07 -4.657891e-07 -8.7348273e-08 -0.0065700209 0 1384900 -0.0065700209 -0.0065700209 3.020645e-08 6.3144304e-07 -4.5540061e-07 -8.5423083e-08 -0.0065700209 0 1385000 -0.006570021 -0.006570021 2.9529951e-08 6.1747182e-07 -4.4532039e-07 -8.3561574e-08 -0.006570021 0 1385100 -0.006570021 -0.006570021 2.8870593e-08 6.0391132e-07 -4.3553834e-07 -8.1761202e-08 -0.006570021 0 1385200 -0.0065700211 -0.0065700211 2.8228007e-08 5.9074828e-07 -4.260447e-07 -8.001956e-08 -0.0065700211 0 1385300 -0.0065700211 -0.0065700211 2.7601816e-08 5.7796983e-07 -4.1683005e-07 -7.8334332e-08 -0.0065700211 0 1385400 -0.0065700212 -0.0065700212 2.6991659e-08 5.6556361e-07 -4.078853e-07 -7.6703323e-08 -0.0065700212 0 1385500 -0.0065700213 -0.0065700213 2.6397164e-08 5.5351764e-07 -3.992017e-07 -7.5124443e-08 -0.0065700213 0 1385600 -0.0065700213 -0.0065700213 2.581797e-08 5.4182034e-07 -3.9077075e-07 -7.359568e-08 -0.0065700213 0 1385700 -0.0065700214 -0.0065700214 2.5253716e-08 5.3046055e-07 -3.8258428e-07 -7.2115119e-08 -0.0065700214 0 1385800 -0.0065700214 -0.0065700214 2.4704041e-08 5.1942745e-07 -3.7463439e-07 -7.0680933e-08 -0.0065700214 0 1385900 -0.0065700215 -0.0065700215 2.4168602e-08 5.0871063e-07 -3.6691345e-07 -6.9291371e-08 -0.0065700215 0 1386000 -0.0065700215 -0.0065700215 2.3647039e-08 4.9829997e-07 -3.594141e-07 -6.7944752e-08 -0.0065700215 0 1386100 -0.0065700215 -0.0065700215 2.313902e-08 4.8818576e-07 -3.5212922e-07 -6.6639483e-08 -0.0065700215 0 1386200 -0.0065700216 -0.0065700216 2.2644207e-08 4.7835859e-07 -3.4505195e-07 -6.5374023e-08 -0.0065700216 0 1386300 -0.0065700216 -0.0065700216 2.2162249e-08 4.688093e-07 -3.3817563e-07 -6.4146927e-08 -0.0065700216 0 1386400 -0.0065700217 -0.0065700217 2.1692844e-08 4.5952915e-07 -3.3149386e-07 -6.2956759e-08 -0.0065700217 0 1386500 -0.0065700217 -0.0065700217 2.1235658e-08 4.5050961e-07 -3.2500045e-07 -6.1802192e-08 -0.0065700217 0 1386600 -0.0065700218 -0.0065700218 2.0790379e-08 4.4174248e-07 -3.1868941e-07 -6.0681941e-08 -0.0065700218 0 1386700 -0.0065700218 -0.0065700218 2.0356692e-08 4.3321981e-07 -3.1255497e-07 -5.9594767e-08 -0.0065700218 0 1386800 -0.0065700219 -0.0065700219 1.9934294e-08 4.2493391e-07 -3.0659154e-07 -5.8539486e-08 -0.0065700219 0 1386900 -0.0065700219 -0.0065700219 1.9522906e-08 4.1687738e-07 -3.007937e-07 -5.7514958e-08 -0.0065700219 0 1387000 -0.0065700219 -0.0065700219 1.9122222e-08 4.0904303e-07 -2.9515626e-07 -5.6520102e-08 -0.0065700219 0 1387100 -0.006570022 -0.006570022 1.8731955e-08 4.0142393e-07 -2.8967419e-07 -5.555387e-08 -0.006570022 0 1387200 -0.006570022 -0.006570022 1.8351824e-08 3.9401334e-07 -2.8434259e-07 -5.461528e-08 -0.006570022 0 1387300 -0.0065700221 -0.0065700221 1.7981576e-08 3.8680483e-07 -2.7915676e-07 -5.3703336e-08 -0.0065700221 0 1387400 -0.0065700221 -0.0065700221 1.762093e-08 3.7979209e-07 -2.7411216e-07 -5.2817143e-08 -0.0065700221 0 1387500 -0.0065700221 -0.0065700221 1.7269627e-08 3.7296908e-07 -2.692044e-07 -5.1955803e-08 -0.0065700221 0 1387600 -0.0065700222 -0.0065700222 1.6927423e-08 3.6632992e-07 -2.6442919e-07 -5.111846e-08 -0.0065700222 0 1387700 -0.0065700222 -0.0065700222 1.6594056e-08 3.5986894e-07 -2.5978245e-07 -5.0304313e-08 -0.0065700222 0 1387800 -0.0065700223 -0.0065700223 1.6269306e-08 3.5358067e-07 -2.552602e-07 -4.9512556e-08 -0.0065700223 0 1387900 -0.0065700223 -0.0065700223 1.5952917e-08 3.474598e-07 -2.508586e-07 -4.8742448e-08 -0.0065700223 0 1388000 -0.0065700223 -0.0065700223 1.5644664e-08 3.415012e-07 -2.4657394e-07 -4.7993268e-08 -0.0065700223 0 1388100 -0.0065700224 -0.0065700224 1.5344333e-08 3.356999e-07 -2.424026e-07 -4.7264293e-08 -0.0065700224 0 1388200 -0.0065700224 -0.0065700224 1.5051701e-08 3.3005113e-07 -2.3834114e-07 -4.6554881e-08 -0.0065700224 0 1388300 -0.0065700225 -0.0065700225 1.4766549e-08 3.2455021e-07 -2.3438619e-07 -4.5864371e-08 -0.0065700225 0 1388400 -0.0065700225 -0.0065700225 1.4488676e-08 3.1919267e-07 -2.3053451e-07 -4.5192137e-08 -0.0065700225 0 1388500 -0.0065700225 -0.0065700225 1.4217886e-08 3.1397417e-07 -2.2678294e-07 -4.4537576e-08 -0.0065700225 0 1388600 -0.0065700226 -0.0065700226 1.3953976e-08 3.0889052e-07 -2.2312845e-07 -4.3900151e-08 -0.0065700226 0 1388700 -0.0065700226 -0.0065700226 1.3696758e-08 3.0393762e-07 -2.1956809e-07 -4.3279261e-08 -0.0065700226 0 1388800 -0.0065700226 -0.0065700226 1.3446041e-08 2.9911155e-07 -2.1609904e-07 -4.2674386e-08 -0.0065700226 0 1388900 -0.0065700227 -0.0065700227 1.3201645e-08 2.944085e-07 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-3.7402466e-08 -0.006570023 0 1389900 -0.006570023 -0.006570023 1.106917e-08 2.5338993e-07 -1.8323874e-07 -3.6943682e-08 -0.006570023 0 1390000 -0.006570023 -0.006570023 1.0883751e-08 2.4982135e-07 -1.8067427e-07 -3.6495825e-08 -0.006570023 0 1390100 -0.0065700231 -0.0065700231 1.0702837e-08 2.4633863e-07 -1.7817154e-07 -3.6058576e-08 -0.0065700231 0 1390200 -0.0065700231 -0.0065700231 1.0526305e-08 2.4293926e-07 -1.7572873e-07 -3.5631621e-08 -0.0065700231 0 1390300 -0.0065700231 -0.0065700231 1.0354032e-08 2.3962085e-07 -1.7334411e-07 -3.5214637e-08 -0.0065700231 0 1390400 -0.0065700232 -0.0065700232 1.0185907e-08 2.3638105e-07 -1.71016e-07 -3.480733e-08 -0.0065700232 0 1390500 -0.0065700232 -0.0065700232 1.0021811e-08 2.332176e-07 -1.6874275e-07 -3.4409422e-08 -0.0065700232 0 1390600 -0.0065700232 -0.0065700232 9.8616288e-09 2.3012831e-07 -1.665228e-07 -3.4020623e-08 -0.0065700232 0 1390700 -0.0065700233 -0.0065700233 9.7052498e-09 2.2711104e-07 -1.6435462e-07 -3.3640665e-08 -0.0065700233 0 1390800 -0.0065700233 -0.0065700233 9.5525873e-09 2.2416376e-07 -1.6223672e-07 -3.3269281e-08 -0.0065700233 0 1390900 -0.0065700233 -0.0065700233 9.4035214e-09 2.2128447e-07 -1.6016767e-07 -3.2906233e-08 -0.0065700233 0 1391000 -0.0065700234 -0.0065700234 9.2579588e-09 2.1847123e-07 -1.5814608e-07 -3.2551266e-08 -0.0065700234 0 1391100 -0.0065700234 -0.0065700234 9.1158037e-09 2.1572218e-07 -1.5617061e-07 -3.2204161e-08 -0.0065700234 0 1391200 -0.0065700234 -0.0065700234 8.9769617e-09 2.130355e-07 -1.5423995e-07 -3.1864665e-08 -0.0065700234 0 1391300 -0.0065700234 -0.0065700234 8.8413482e-09 2.1040945e-07 -1.5235283e-07 -3.1532579e-08 -0.0065700234 0 1391400 -0.0065700235 -0.0065700235 8.7088562e-09 2.0784231e-07 -1.5050804e-07 -3.1207695e-08 -0.0065700235 0 1391500 -0.0065700235 -0.0065700235 8.5794275e-09 2.0533246e-07 -1.4870439e-07 -3.0889789e-08 -0.0065700235 0 1391600 -0.0065700235 -0.0065700235 8.4529608e-09 2.0287828e-07 -1.4694073e-07 -3.0578671e-08 -0.0065700235 0 1391700 -0.0065700236 -0.0065700236 8.329381e-09 2.0047824e-07 -1.4521595e-07 -3.027415e-08 -0.0065700236 0 1391800 -0.0065700236 -0.0065700236 8.2086027e-09 1.9813082e-07 -1.4352896e-07 -2.9976049e-08 -0.0065700236 0 1391900 -0.0065700236 -0.0065700236 8.0905579e-09 1.9583458e-07 -1.4187873e-07 -2.9684174e-08 -0.0065700236 0 1392000 -0.0065700236 -0.0065700236 7.9751741e-09 1.9358811e-07 -1.4026424e-07 -2.9398346e-08 -0.0065700236 0 1392100 -0.0065700237 -0.0065700237 7.8623775e-09 1.9139005e-07 -1.386845e-07 -2.9118413e-08 -0.0065700237 0 1392200 -0.0065700237 -0.0065700237 7.7520898e-09 1.8923906e-07 -1.3713858e-07 -2.8844216e-08 -0.0065700237 0 1392300 -0.0065700237 -0.0065700237 7.6442523e-09 1.8713387e-07 -1.3562554e-07 -2.8575576e-08 -0.0065700237 0 1392400 -0.0065700238 -0.0065700238 7.5387995e-09 1.8507325e-07 -1.341445e-07 -2.8312359e-08 -0.0065700238 0 1392500 -0.0065700238 -0.0065700238 7.4356707e-09 1.8305598e-07 -1.3269457e-07 -2.8054397e-08 -0.0065700238 0 1392600 -0.0065700238 -0.0065700238 7.3347932e-09 1.8108088e-07 -1.3127493e-07 -2.780157e-08 -0.0065700238 0 1392700 -0.0065700238 -0.0065700238 7.2361105e-09 1.7914682e-07 -1.2988476e-07 -2.7553731e-08 -0.0065700238 0 1392800 -0.0065700239 -0.0065700239 7.1395727e-09 1.772527e-07 -1.2852325e-07 -2.7310734e-08 -0.0065700239 0 1392895 -0.0065700239 -0.0065700239 7.0497882e-09 1.7548933e-07 -1.2725569e-07 -2.7084274e-08 -0.0065700239 0 Loop time of 43.1105 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657001933892 -0.00657002390338 -0.00657002390365 Force two-norm initial, final = 4.0193e-06 5.27681e-07 Force max component initial, final = 3.13915e-06 1.01136e-07 Final line search alpha, max atom move = 1 1.01136e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.578 | 38.578 | 38.578 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95198 | 0.95198 | 0.95198 | 0.0 | 2.21 Output | 0.019781 | 0.019781 | 0.019781 | 0.0 | 0.05 Modify | 0.047725 | 0.047725 | 0.047725 | 0.0 | 0.11 Other | | 3.513 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392895 -0.0065697385 -0.0065697385 0.00038891076 -0.00058200872 0.00059517483 0.0011535662 -0.0065697385 0 1392900 -0.0065697386 -0.0065697386 0.00018870722 -0.00050784141 0.00036565688 0.00070830617 -0.0065697386 0 1393000 -0.0065697387 -0.0065697387 4.6616558e-08 -3.2451347e-07 4.1970679e-07 4.4656346e-08 -0.0065697387 0 1393100 -0.0065697388 -0.0065697388 4.6514412e-08 9.590055e-07 -6.8715493e-07 -1.3230734e-07 -0.0065697388 0 1393200 -0.0065697389 -0.0065697389 4.5449076e-08 9.3854324e-07 -6.7350156e-07 -1.2869446e-07 -0.0065697389 0 1393300 -0.006569739 -0.006569739 4.4403962e-08 9.1532984e-07 -6.5678476e-07 -1.2533319e-07 -0.006569739 0 1393400 -0.0065697391 -0.0065697391 4.3382405e-08 8.9282098e-07 -6.4057735e-07 -1.2209641e-07 -0.0065697391 0 1393500 -0.0065697392 -0.0065697392 4.2384178e-08 8.7100302e-07 -6.2487249e-07 -1.18978e-07 -0.0065697392 0 1393600 -0.0065697392 -0.0065697392 4.1409035e-08 8.4985312e-07 -6.0965321e-07 -1.159728e-07 -0.0065697392 0 1393700 -0.0065697393 -0.0065697393 4.0456712e-08 8.2934915e-07 -5.9490315e-07 -1.1307587e-07 -0.0065697393 0 1393800 -0.0065697394 -0.0065697394 3.9526895e-08 8.0946979e-07 -5.8060655e-07 -1.1028256e-07 -0.0065697394 0 1393900 -0.0065697395 -0.0065697395 3.8619271e-08 7.9019442e-07 -5.6674818e-07 -1.0758843e-07 -0.0065697395 0 1394000 -0.0065697395 -0.0065697395 3.7733509e-08 7.7150313e-07 -5.5331334e-07 -1.0498926e-07 -0.0065697395 0 1394100 -0.0065697396 -0.0065697396 3.6869249e-08 7.5337671e-07 -5.4028791e-07 -1.0248105e-07 -0.0065697396 0 1394200 -0.0065697397 -0.0065697397 3.6026132e-08 7.3579663e-07 -5.2765823e-07 -1.0006e-07 -0.0065697397 0 1394300 -0.0065697397 -0.0065697397 3.5203786e-08 7.1874495e-07 -5.154111e-07 -9.7722491e-08 -0.0065697397 0 1394400 -0.0065697398 -0.0065697398 3.4401849e-08 7.0220441e-07 -5.0353384e-07 -9.5465028e-08 -0.0065697398 0 1394500 -0.0065697398 -0.0065697398 3.3619907e-08 6.8615827e-07 -4.9201418e-07 -9.3284366e-08 -0.0065697398 0 1394600 -0.0065697399 -0.0065697399 3.2857577e-08 6.7059039e-07 -4.8084028e-07 -9.1177374e-08 -0.0065697399 0 1394700 -0.00656974 -0.00656974 3.2114471e-08 6.5548521e-07 -4.7000075e-07 -8.914105e-08 -0.00656974 0 1394800 -0.00656974 -0.00656974 3.1390184e-08 6.4082766e-07 -4.5948455e-07 -8.7172562e-08 -0.00656974 0 1394900 -0.0065697401 -0.0065697401 3.0684313e-08 6.2660322e-07 -4.4928106e-07 -8.5269218e-08 -0.0065697401 0 1395000 -0.0065697401 -0.0065697401 2.9996461e-08 6.1279783e-07 -4.3938002e-07 -8.3428418e-08 -0.0065697401 0 1395100 -0.0065697402 -0.0065697402 2.9326244e-08 5.9939794e-07 -4.2977152e-07 -8.1647685e-08 -0.0065697402 0 1395200 -0.0065697402 -0.0065697402 2.8673243e-08 5.8639043e-07 -4.2044601e-07 -7.9924693e-08 -0.0065697402 0 1395300 -0.0065697403 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-0.006569743 7.4977648e-09 1.8124359e-07 -1.3064747e-07 -2.8102825e-08 -0.006569743 0 1402700 -0.006569743 -0.006569743 7.397686e-09 1.7932759e-07 -1.2927841e-07 -2.7856126e-08 -0.006569743 0 1402800 -0.006569743 -0.006569743 7.2997747e-09 1.774511e-07 -1.2793753e-07 -2.7614239e-08 -0.006569743 0 1402895 -0.006569743 -0.006569743 7.2087173e-09 1.7570407e-07 -1.2668912e-07 -2.738879e-08 -0.006569743 0 Loop time of 43.0309 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656973854065 -0.00656974304898 -0.00656974304927 Force two-norm initial, final = 3.88068e-06 5.30836e-07 Force max component initial, final = 3.04417e-06 9.9844e-08 Final line search alpha, max atom move = 1 9.9844e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.966 | 38.966 | 38.966 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75158 | 0.75158 | 0.75158 | 0.0 | 1.75 Output | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.05 Modify | 0.031366 | 0.031366 | 0.031366 | 0.0 | 0.07 Other | | 3.263 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402895 -0.0065694677 -0.0065694677 0.00037590224 -0.00055367812 0.00056689097 0.0011144939 -0.0065694677 0 1402900 -0.0065694677 -0.0065694677 0.00018240517 -0.00048418461 0.00034714725 0.00068425289 -0.0065694677 0 1403000 -0.0065694678 -0.0065694678 4.715547e-08 -2.7528881e-07 3.7702761e-07 3.9727611e-08 -0.0065694678 0 1403100 -0.0065694679 -0.0065694679 4.701549e-08 9.4546562e-07 -6.7366451e-07 -1.3075464e-07 -0.0065694679 0 1403200 -0.006569468 -0.006569468 4.5930657e-08 9.2525037e-07 -6.6023727e-07 -1.2722112e-07 -0.006569468 0 1403300 -0.0065694681 -0.0065694681 4.4867303e-08 9.0244174e-07 -6.4390826e-07 -1.2393158e-07 -0.0065694681 0 1403400 -0.0065694682 -0.0065694682 4.3828607e-08 8.8032506e-07 -6.2807641e-07 -1.2076283e-07 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-0.006569472 0 1412600 -0.006569472 -0.006569472 7.617268e-09 1.8053302e-07 -1.2943468e-07 -2.824653e-08 -0.006569472 0 1412700 -0.006569472 -0.006569472 7.5164309e-09 1.7864446e-07 -1.280928e-07 -2.8002369e-08 -0.006569472 0 1412800 -0.0065694721 -0.0065694721 7.4177668e-09 1.7679475e-07 -1.2677847e-07 -2.7762974e-08 -0.0065694721 0 1412895 -0.0065694721 -0.0065694721 7.3259945e-09 1.7507258e-07 -1.2555474e-07 -2.7539851e-08 -0.0065694721 0 Loop time of 43.0628 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656946765052 -0.00656947208048 -0.00656947208076 Force two-norm initial, final = 3.73495e-06 5.32452e-07 Force max component initial, final = 2.94113e-06 9.82498e-08 Final line search alpha, max atom move = 1 9.82498e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.597 | 38.597 | 38.597 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1519 | 1.1519 | 1.1519 | 0.0 | 2.67 Output | 0.0033796 | 0.0033796 | 0.0033796 | 0.0 | 0.01 Modify | 0.051847 | 0.051847 | 0.051847 | 0.0 | 0.12 Other | | 3.259 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412895 -0.0065692073 -0.0065692073 0.00036192145 -0.00052520927 0.00053838322 0.0010725904 -0.0065692073 0 1412900 -0.0065692074 -0.0065692074 0.00017563039 -0.00046024841 0.00032867014 0.00065846944 -0.0065692074 0 1413000 -0.0065692075 -0.0065692075 4.7377136e-08 -2.3037595e-07 3.3734268e-07 3.5164674e-08 -0.0065692075 0 1413100 -0.0065692076 -0.0065692076 4.7203134e-08 9.2734673e-07 -6.5724974e-07 -1.2848758e-07 -0.0065692076 0 1413200 -0.0065692076 -0.0065692076 4.6106845e-08 9.0749278e-07 -6.441206e-07 -1.2505164e-07 -0.0065692076 0 1413300 -0.0065692077 -0.0065692077 4.5033081e-08 8.8520033e-07 -6.2825007e-07 -1.2185102e-07 -0.0065692077 0 1413400 -0.0065692078 -0.0065692078 4.3984859e-08 8.6358377e-07 -6.1286228e-07 -1.1876691e-07 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-0.0065692116 -0.0065692116 7.6918461e-09 1.7896654e-07 -1.2765769e-07 -2.8233315e-08 -0.0065692116 0 1422700 -0.0065692116 -0.0065692116 7.590894e-09 1.7711448e-07 -1.2634872e-07 -2.7993072e-08 -0.0065692116 0 1422800 -0.0065692116 -0.0065692116 7.4921072e-09 1.7530043e-07 -1.2506661e-07 -2.7757501e-08 -0.0065692116 0 1422895 -0.0065692116 -0.0065692116 7.4002194e-09 1.7361139e-07 -1.238728e-07 -2.753793e-08 -0.0065692116 0 Loop time of 43.0522 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656920731455 -0.00656921164538 -0.00656921164566 Force two-norm initial, final = 3.5826e-06 5.32561e-07 Force max component initial, final = 2.83061e-06 9.6369e-08 Final line search alpha, max atom move = 1 9.6369e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.964 | 38.964 | 38.964 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98099 | 0.98099 | 0.98099 | 0.0 | 2.28 Output | 0.021299 | 0.021299 | 0.021299 | 0.0 | 0.05 Modify | 0.031374 | 0.031374 | 0.031374 | 0.0 | 0.07 Other | | 3.055 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422895 -0.0065689581 -0.0065689581 0.0003470398 -0.00049663267 0.00050968718 0.0010280649 -0.0065689581 0 1422900 -0.0065689582 -0.0065689582 0.00016841746 -0.00043606919 0.00031023761 0.00063108398 -0.0065689582 0 1423000 -0.0065689583 -0.0065689583 4.7277794e-08 -1.8966359e-07 3.005325e-07 3.0964472e-08 -0.0065689583 0 1423100 -0.0065689584 -0.0065689584 4.7073931e-08 9.0483666e-07 -6.3807794e-07 -1.2553693e-07 -0.0065689584 0 1423200 -0.0065689584 -0.0065689584 4.5974398e-08 8.8545303e-07 -6.2531431e-07 -1.2221553e-07 -0.0065689584 0 1423300 -0.0065689585 -0.0065689585 4.48982e-08 8.6378282e-07 -6.0996837e-07 -1.1911985e-07 -0.0065689585 0 1423400 -0.0065689586 -0.0065689586 4.3848195e-08 8.4276918e-07 -5.950887e-07 -1.161359e-07 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-0.0065689617 0 1430800 -0.0065689617 -0.0065689617 9.9709824e-09 2.167471e-07 -1.5359148e-07 -3.3242664e-08 -0.0065689617 0 1430900 -0.0065689618 -0.0065689618 9.8199999e-09 2.1406518e-07 -1.5170587e-07 -3.2899309e-08 -0.0065689618 0 1431000 -0.0065689618 -0.0065689618 9.6725342e-09 2.1144438e-07 -1.4986323e-07 -3.2563555e-08 -0.0065689618 0 1431100 -0.0065689618 -0.0065689618 9.5284862e-09 2.0888297e-07 -1.4806234e-07 -3.223517e-08 -0.0065689618 0 1431200 -0.0065689618 -0.0065689618 9.387771e-09 2.0637927e-07 -1.4630202e-07 -3.1913934e-08 -0.0065689618 0 1431300 -0.0065689619 -0.0065689619 9.2502873e-09 2.0393166e-07 -1.4458113e-07 -3.1599665e-08 -0.0065689619 0 1431400 -0.0065689619 -0.0065689619 9.1159534e-09 2.0153859e-07 -1.4289858e-07 -3.1292151e-08 -0.0065689619 0 1431500 -0.0065689619 -0.0065689619 8.9846711e-09 1.9919852e-07 -1.4125329e-07 -3.099121e-08 -0.0065689619 0 1431600 -0.006568962 -0.006568962 8.8563724e-09 1.9690999e-07 -1.3964422e-07 -3.0696647e-08 -0.006568962 0 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-0.0065689623 -0.0065689623 7.7203918e-09 1.7656573e-07 -1.253393e-07 -2.8065254e-08 -0.0065689623 0 1432700 -0.0065689623 -0.0065689623 7.6199749e-09 1.7475887e-07 -1.2406871e-07 -2.7830239e-08 -0.0065689623 0 1432800 -0.0065689623 -0.0065689623 7.521709e-09 1.7298902e-07 -1.2282412e-07 -2.7599776e-08 -0.0065689623 0 1432895 -0.0065689623 -0.0065689623 7.4302969e-09 1.7134106e-07 -1.2166521e-07 -2.7384961e-08 -0.0065689623 0 Loop time of 43.0562 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656895812584 -0.00656896233843 -0.00656896233871 Force two-norm initial, final = 3.42414e-06 5.31198e-07 Force max component initial, final = 2.71317e-06 9.42765e-08 Final line search alpha, max atom move = 1 9.42765e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.863 | 37.863 | 37.863 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3892 | 1.3892 | 1.3892 | 0.0 | 3.23 Output | 0.0034075 | 0.0034075 | 0.0034075 | 0.0 | 0.01 Modify | 0.0681 | 0.0681 | 0.0681 | 0.0 | 0.16 Other | | 3.732 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432895 -0.0065687206 -0.0065687206 0.00033132614 -0.00046797544 0.0004808351 0.00098111877 -0.0065687206 0 1432900 -0.0065687207 -0.0065687207 0.00016079975 -0.00041168026 0.00029185971 0.0006022198 -0.0065687207 0 1433000 -0.0065687208 -0.0065687208 4.6856601e-08 -1.5301398e-07 2.6646582e-07 2.7117961e-08 -0.0065687208 0 1433100 -0.0065687208 -0.0065687208 4.6627288e-08 8.7813975e-07 -6.1632025e-07 -1.2193764e-07 -0.0065687208 0 1433200 -0.0065687209 -0.0065687209 4.5532799e-08 8.5932975e-07 -6.0398491e-07 -1.1874645e-07 -0.0065687209 0 1433300 -0.006568721 -0.006568721 4.4462204e-08 8.3838215e-07 -5.8922498e-07 -1.1577056e-07 -0.006568721 0 1433400 -0.0065687211 -0.0065687211 4.3418215e-08 8.1806872e-07 -5.7491297e-07 -1.129011e-07 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1440800 -0.0065687241 -0.0065687241 9.9245779e-09 2.1232803e-07 -1.4977602e-07 -3.2778278e-08 -0.0065687241 0 1440900 -0.0065687241 -0.0065687241 9.7755566e-09 2.0972778e-07 -1.4795645e-07 -3.2444653e-08 -0.0065687241 0 1441000 -0.0065687242 -0.0065687242 9.6300058e-09 2.0718666e-07 -1.4617827e-07 -3.2118377e-08 -0.0065687242 0 1441100 -0.0065687242 -0.0065687242 9.4878191e-09 2.0470301e-07 -1.444403e-07 -3.1799253e-08 -0.0065687242 0 1441200 -0.0065687242 -0.0065687242 9.3489032e-09 2.0227521e-07 -1.4274142e-07 -3.1487082e-08 -0.0065687242 0 1441300 -0.0065687242 -0.0065687242 9.2131771e-09 1.9990169e-07 -1.4108051e-07 -3.1181649e-08 -0.0065687242 0 1441400 -0.0065687243 -0.0065687243 9.0805498e-09 1.9758094e-07 -1.3945652e-07 -3.0882771e-08 -0.0065687243 0 1441500 -0.0065687243 -0.0065687243 8.9509259e-09 1.9531148e-07 -1.3786843e-07 -3.0590267e-08 -0.0065687243 0 1441600 -0.0065687243 -0.0065687243 8.8242469e-09 1.9309192e-07 -1.3631523e-07 -3.0303954e-08 -0.0065687243 0 1441700 -0.0065687244 -0.0065687244 8.7004158e-09 1.9092085e-07 -1.3479595e-07 -3.002365e-08 -0.0065687244 0 1441800 -0.0065687244 -0.0065687244 8.5793566e-09 1.8879694e-07 -1.3330967e-07 -2.9749197e-08 -0.0065687244 0 1441900 -0.0065687244 -0.0065687244 8.4609942e-09 1.8671889e-07 -1.3185547e-07 -2.9480437e-08 -0.0065687244 0 1442000 -0.0065687245 -0.0065687245 8.3452611e-09 1.8468544e-07 -1.3043246e-07 -2.9217198e-08 -0.0065687245 0 1442100 -0.0065687245 -0.0065687245 8.232075e-09 1.8269538e-07 -1.2903981e-07 -2.895934e-08 -0.0065687245 0 1442200 -0.0065687245 -0.0065687245 8.1213802e-09 1.8074752e-07 -1.2767667e-07 -2.8706707e-08 -0.0065687245 0 1442300 -0.0065687245 -0.0065687245 8.0131068e-09 1.7884073e-07 -1.2634226e-07 -2.8459159e-08 -0.0065687245 0 1442400 -0.0065687246 -0.0065687246 7.9071873e-09 1.7697389e-07 -1.2503577e-07 -2.8216557e-08 -0.0065687246 0 1442500 -0.0065687246 -0.0065687246 7.8035609e-09 1.7514592e-07 -1.2375648e-07 -2.7978766e-08 -0.0065687246 0 1442600 -0.0065687246 -0.0065687246 7.7021647e-09 1.7335578e-07 -1.2250363e-07 -2.7745654e-08 -0.0065687246 0 1442700 -0.0065687246 -0.0065687246 7.6029402e-09 1.7160246e-07 -1.2127653e-07 -2.7517111e-08 -0.0065687246 0 1442800 -0.0065687247 -0.0065687247 7.5058237e-09 1.6988496e-07 -1.2007449e-07 -2.7293e-08 -0.0065687247 0 1442895 -0.0065687247 -0.0065687247 7.415471e-09 1.6828566e-07 -1.1895515e-07 -2.7084093e-08 -0.0065687247 0 Loop time of 43.0114 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656872062729 -0.00656872470427 -0.00656872470455 Force two-norm initial, final = 3.26005e-06 5.28402e-07 Force max component initial, final = 2.58933e-06 9.27483e-08 Final line search alpha, max atom move = 1 9.27483e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.876 | 38.876 | 38.876 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2337 | 1.2337 | 1.2337 | 0.0 | 2.87 Output | 0.0034096 | 0.0034096 | 0.0034096 | 0.0 | 0.01 Modify | 0.031405 | 0.031405 | 0.031405 | 0.0 | 0.07 Other | | 2.867 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442895 -0.0065684953 -0.0065684953 0.0003148467 -0.0004392616 0.00045185607 0.00093194564 -0.0065684953 0 1442900 -0.0065684953 -0.0065684953 0.00015280936 -0.00038711195 0.00027354466 0.00057199538 -0.0065684953 0 1443000 -0.0065684954 -0.0065684954 4.611539e-08 -1.2026663e-07 2.3500193e-07 2.3610876e-08 -0.0065684954 0 1443100 -0.0065684955 -0.0065684955 4.5865236e-08 8.4747383e-07 -5.9214984e-07 -1.1772828e-07 -0.0065684955 0 1443200 -0.0065684956 -0.0065684956 4.4784074e-08 8.293347e-07 -5.8030089e-07 -1.1468158e-07 -0.0065684956 0 1443300 -0.0065684957 -0.0065684957 4.3727133e-08 8.092041e-07 -5.661837e-07 -1.11839e-07 -0.0065684957 0 1443400 -0.0065684957 -0.0065684957 4.2696947e-08 7.8968235e-07 -5.5249433e-07 -1.0909717e-07 -0.0065684957 0 1443500 -0.0065684958 -0.0065684958 4.1693017e-08 7.7075668e-07 -5.3922627e-07 -1.0645136e-07 -0.0065684958 0 1443600 -0.0065684958 -0.0065684958 4.07148e-08 7.5240747e-07 -5.2636548e-07 -1.0389759e-07 -0.0065684958 0 1443700 -0.0065684959 -0.0065684959 3.9761773e-08 7.3461569e-07 -5.1389831e-07 -1.0143206e-07 -0.0065684959 0 1443800 -0.006568496 -0.006568496 3.8833407e-08 7.1736303e-07 -5.0181165e-07 -9.9051157e-08 -0.006568496 0 1443900 -0.006568496 -0.006568496 3.7929157e-08 7.0063176e-07 -4.9009282e-07 -9.6751464e-08 -0.006568496 0 1444000 -0.0065684961 -0.0065684961 3.7048494e-08 6.8440477e-07 -4.787296e-07 -9.4529687e-08 -0.0065684961 0 1444100 -0.0065684961 -0.0065684961 3.6190879e-08 6.6866556e-07 -4.6771021e-07 -9.2382711e-08 -0.0065684961 0 1444200 -0.0065684962 -0.0065684962 3.5355787e-08 6.5339818e-07 -4.5702327e-07 -9.0307552e-08 -0.0065684962 0 1444300 -0.0065684962 -0.0065684962 3.4542693e-08 6.3858722e-07 -4.4665779e-07 -8.8301358e-08 -0.0065684962 0 1444400 -0.0065684963 -0.0065684963 3.3751067e-08 6.2421779e-07 -4.3660316e-07 -8.6361427e-08 -0.0065684963 0 1444500 -0.0065684963 -0.0065684963 3.2980401e-08 6.1027554e-07 -4.2684917e-07 -8.4485162e-08 -0.0065684963 0 1444600 -0.0065684964 -0.0065684964 3.2230174e-08 5.9674655e-07 -4.1738594e-07 -8.2670089e-08 -0.0065684964 0 1444700 -0.0065684964 -0.0065684964 3.1499889e-08 5.8361745e-07 -4.0820393e-07 -8.0913849e-08 -0.0065684964 0 1444800 -0.0065684965 -0.0065684965 3.0789037e-08 5.7087526e-07 -3.9929396e-07 -7.9214191e-08 -0.0065684965 0 1444900 -0.0065684965 -0.0065684965 3.0097145e-08 5.5850748e-07 -3.9064712e-07 -7.7568929e-08 -0.0065684965 0 1445000 -0.0065684966 -0.0065684966 2.9423713e-08 5.4650203e-07 -3.8225486e-07 -7.5976032e-08 -0.0065684966 0 1445100 -0.0065684966 -0.0065684966 2.8768273e-08 5.348472e-07 -3.7410888e-07 -7.4433503e-08 -0.0065684966 0 1445200 -0.0065684967 -0.0065684967 2.8130357e-08 5.2353173e-07 -3.6620119e-07 -7.2939473e-08 -0.0065684967 0 1445300 -0.0065684967 -0.0065684967 2.7509507e-08 5.1254472e-07 -3.5852408e-07 -7.1492118e-08 -0.0065684967 0 1445400 -0.0065684968 -0.0065684968 2.6905282e-08 5.0187563e-07 -3.5107007e-07 -7.0089713e-08 -0.0065684968 0 1445500 -0.0065684968 -0.0065684968 2.6317223e-08 4.9151427e-07 -3.4383199e-07 -6.8730608e-08 -0.0065684968 0 1445600 -0.0065684968 -0.0065684968 2.5744915e-08 4.814508e-07 -3.3680285e-07 -6.7413209e-08 -0.0065684968 0 1445700 -0.0065684969 -0.0065684969 2.518792e-08 4.7167573e-07 -3.2997597e-07 -6.6135999e-08 -0.0065684969 0 1445800 -0.0065684969 -0.0065684969 2.464585e-08 4.6217989e-07 -3.2334484e-07 -6.4897505e-08 -0.0065684969 0 1445900 -0.006568497 -0.006568497 2.4118272e-08 4.5295438e-07 -3.1690318e-07 -6.369638e-08 -0.006568497 0 1446000 -0.006568497 -0.006568497 2.3604808e-08 4.4399062e-07 -3.1064497e-07 -6.2531222e-08 -0.006568497 0 1446100 -0.006568497 -0.006568497 2.3105072e-08 4.3528033e-07 -3.0456433e-07 -6.1400782e-08 -0.006568497 0 1446200 -0.0065684971 -0.0065684971 2.2618676e-08 4.2681547e-07 -2.9865562e-07 -6.0303828e-08 -0.0065684971 0 1446300 -0.0065684971 -0.0065684971 2.214526e-08 4.1858834e-07 -2.9291339e-07 -5.9239168e-08 -0.0065684971 0 1446400 -0.0065684972 -0.0065684972 2.1684463e-08 4.1059139e-07 -2.8733233e-07 -5.8205672e-08 -0.0065684972 0 1446500 -0.0065684972 -0.0065684972 2.123593e-08 4.0281743e-07 -2.8190738e-07 -5.720226e-08 -0.0065684972 0 1446600 -0.0065684972 -0.0065684972 2.0799333e-08 3.9525945e-07 -2.7663359e-07 -5.6227865e-08 -0.0065684972 0 1446700 -0.0065684973 -0.0065684973 2.0374323e-08 3.8791068e-07 -2.715062e-07 -5.5281501e-08 -0.0065684973 0 1446800 -0.0065684973 -0.0065684973 1.9960588e-08 3.8076457e-07 -2.6652062e-07 -5.4362187e-08 -0.0065684973 0 1446900 -0.0065684974 -0.0065684974 1.9557801e-08 3.7381481e-07 -2.616724e-07 -5.3469012e-08 -0.0065684974 0 1447000 -0.0065684974 -0.0065684974 1.9165657e-08 3.6705528e-07 -2.5695723e-07 -5.2601078e-08 -0.0065684974 0 1447100 -0.0065684974 -0.0065684974 1.8783867e-08 3.6048008e-07 -2.5237096e-07 -5.1757524e-08 -0.0065684974 0 1447200 -0.0065684975 -0.0065684975 1.8412128e-08 3.5408347e-07 -2.4790956e-07 -5.0937533e-08 -0.0065684975 0 1447300 -0.0065684975 -0.0065684975 1.8050151e-08 3.4785994e-07 -2.4356917e-07 -5.0140314e-08 -0.0065684975 0 1447400 -0.0065684975 -0.0065684975 1.7697673e-08 3.4180413e-07 -2.3934602e-07 -4.9365089e-08 -0.0065684975 0 1447500 -0.0065684976 -0.0065684976 1.7354417e-08 3.3591089e-07 -2.3523649e-07 -4.8611148e-08 -0.0065684976 0 1447600 -0.0065684976 -0.0065684976 1.7020133e-08 3.3017521e-07 -2.3123705e-07 -4.7877765e-08 -0.0065684976 0 1447700 -0.0065684976 -0.0065684976 1.6694535e-08 3.2459223e-07 -2.2734434e-07 -4.7164285e-08 -0.0065684976 0 1447800 -0.0065684977 -0.0065684977 1.6377413e-08 3.1915732e-07 -2.2355505e-07 -4.647003e-08 -0.0065684977 0 1447900 -0.0065684977 -0.0065684977 1.606851e-08 3.1386592e-07 -2.1986601e-07 -4.5794377e-08 -0.0065684977 0 1448000 -0.0065684978 -0.0065684978 1.5767592e-08 3.0871365e-07 -2.1627415e-07 -4.5136721e-08 -0.0065684978 0 1448100 -0.0065684978 -0.0065684978 1.5474427e-08 3.036963e-07 -2.1277653e-07 -4.4496492e-08 -0.0065684978 0 1448200 -0.0065684978 -0.0065684978 1.5188809e-08 2.9880976e-07 -2.0937023e-07 -4.3873103e-08 -0.0065684978 0 1448300 -0.0065684979 -0.0065684979 1.4910505e-08 2.9405006e-07 -2.0605251e-07 -4.3266035e-08 -0.0065684979 0 1448400 -0.0065684979 -0.0065684979 1.4639328e-08 2.8941339e-07 -2.0282067e-07 -4.2674738e-08 -0.0065684979 0 1448500 -0.0065684979 -0.0065684979 1.4375058e-08 2.8489601e-07 -1.996721e-07 -4.2098735e-08 -0.0065684979 0 1448600 -0.006568498 -0.006568498 1.4117504e-08 2.8049436e-07 -1.9660432e-07 -4.1537531e-08 -0.006568498 0 1448700 -0.006568498 -0.006568498 1.3866472e-08 2.7620495e-07 -1.9361487e-07 -4.0990664e-08 -0.006568498 0 1448800 -0.006568498 -0.006568498 1.3621784e-08 2.7202442e-07 -1.907014e-07 -4.045767e-08 -0.006568498 0 1448900 -0.0065684981 -0.0065684981 1.3383248e-08 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-1.6527957e-07 -3.5802516e-08 -0.0065684983 0 1449900 -0.0065684984 -0.0065684984 1.1300635e-08 2.3236519e-07 -1.6306671e-07 -3.5396577e-08 -0.0065684984 0 1450000 -0.0065684984 -0.0065684984 1.1119361e-08 2.2926515e-07 -1.6090687e-07 -3.5000199e-08 -0.0065684984 0 1450100 -0.0065684984 -0.0065684984 1.0942459e-08 2.2623895e-07 -1.587985e-07 -3.461308e-08 -0.0065684984 0 1450200 -0.0065684985 -0.0065684985 1.07698e-08 2.2328447e-07 -1.5674012e-07 -3.4234941e-08 -0.0065684985 0 1450300 -0.0065684985 -0.0065684985 1.0601267e-08 2.2039963e-07 -1.5473029e-07 -3.3865537e-08 -0.0065684985 0 1450400 -0.0065684985 -0.0065684985 1.0436737e-08 2.1758243e-07 -1.5276762e-07 -3.3504604e-08 -0.0065684985 0 1450500 -0.0065684986 -0.0065684986 1.0276111e-08 2.1483094e-07 -1.5085072e-07 -3.3151883e-08 -0.0065684986 0 1450600 -0.0065684986 -0.0065684986 1.011927e-08 2.1214328e-07 -1.4897832e-07 -3.280715e-08 -0.0065684986 0 1450700 -0.0065684986 -0.0065684986 9.9661252e-09 2.0951764e-07 -1.4714912e-07 -3.2470141e-08 -0.0065684986 0 1450800 -0.0065684986 -0.0065684986 9.8165592e-09 2.0695224e-07 -1.453619e-07 -3.2140662e-08 -0.0065684986 0 1450900 -0.0065684987 -0.0065684987 9.670464e-09 2.0444538e-07 -1.4361549e-07 -3.1818491e-08 -0.0065684987 0 1451000 -0.0065684987 -0.0065684987 9.5277749e-09 2.0199542e-07 -1.419087e-07 -3.1503396e-08 -0.0065684987 0 1451100 -0.0065684987 -0.0065684987 9.3883616e-09 1.9960073e-07 -1.4024043e-07 -3.1195215e-08 -0.0065684987 0 1451200 -0.0065684988 -0.0065684988 9.252164e-09 1.9725979e-07 -1.386096e-07 -3.0893695e-08 -0.0065684988 0 1451300 -0.0065684988 -0.0065684988 9.119073e-09 1.9497108e-07 -1.3701516e-07 -3.0598703e-08 -0.0065684988 0 1451400 -0.0065684988 -0.0065684988 8.9890132e-09 1.9273314e-07 -1.3545608e-07 -3.0310018e-08 -0.0065684988 0 1451500 -0.0065684988 -0.0065684988 8.8619017e-09 1.9054457e-07 -1.339314e-07 -3.0027472e-08 -0.0065684988 0 1451600 -0.0065684989 -0.0065684989 8.7376557e-09 1.8840399e-07 -1.3244013e-07 -2.9750893e-08 -0.0065684989 0 1451700 -0.0065684989 -0.0065684989 8.6162058e-09 1.8631008e-07 -1.3098136e-07 -2.9480096e-08 -0.0065684989 0 1451800 -0.0065684989 -0.0065684989 8.4974506e-09 1.8426155e-07 -1.2955422e-07 -2.9214972e-08 -0.0065684989 0 1451900 -0.006568499 -0.006568499 8.3813433e-09 1.8225714e-07 -1.281578e-07 -2.8955314e-08 -0.006568499 0 1452000 -0.006568499 -0.006568499 8.2678053e-09 1.8029566e-07 -1.2679127e-07 -2.8700974e-08 -0.006568499 0 1452100 -0.006568499 -0.006568499 8.1567641e-09 1.7837595e-07 -1.2545383e-07 -2.8451834e-08 -0.006568499 0 1452200 -0.006568499 -0.006568499 8.0481594e-09 1.7649685e-07 -1.2414466e-07 -2.820772e-08 -0.006568499 0 1452300 -0.0065684991 -0.0065684991 7.9419132e-09 1.7465727e-07 -1.2286301e-07 -2.7968519e-08 -0.0065684991 0 1452400 -0.0065684991 -0.0065684991 7.8379721e-09 1.7285614e-07 -1.2160814e-07 -2.7734085e-08 -0.0065684991 0 1452500 -0.0065684991 -0.0065684991 7.7362763e-09 1.7109242e-07 -1.2037931e-07 -2.7504289e-08 -0.0065684991 0 1452600 -0.0065684992 -0.0065684992 7.6367615e-09 1.6936511e-07 -1.1917582e-07 -2.7279002e-08 -0.0065684992 0 1452700 -0.0065684992 -0.0065684992 7.5393642e-09 1.6767324e-07 -1.1799703e-07 -2.7058117e-08 -0.0065684992 0 1452800 -0.0065684992 -0.0065684992 7.4440403e-09 1.6601586e-07 -1.1684223e-07 -2.684151e-08 -0.0065684992 0 1452895 -0.0065684992 -0.0065684992 7.3553513e-09 1.6447248e-07 -1.1576684e-07 -2.6639586e-08 -0.0065684992 0 Loop time of 43.0495 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656849531419 -0.00656849924007 -0.00656849924035 Force two-norm initial, final = 3.09081e-06 5.24213e-07 Force max component initial, final = 2.45961e-06 9.09496e-08 Final line search alpha, max atom move = 1 9.09496e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.999 | 37.999 | 37.999 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2465 | 1.2465 | 1.2465 | 0.0 | 2.90 Output | 0.019695 | 0.019695 | 0.019695 | 0.0 | 0.05 Modify | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.10 Other | | 3.74 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452895 -0.0065682826 -0.0065682826 0.00029766514 -0.0004105122 0.00042277621 0.00088073141 -0.0065682826 0 1452900 -0.0065682827 -0.0065682827 0.00014447718 -0.00036239184 0.00025529893 0.00054052444 -0.0065682827 0 1453000 -0.0065682828 -0.0065682828 4.5058503e-08 -9.1241806e-08 2.0599283e-07 2.0424481e-08 -0.0065682828 0 1453100 -0.0065682828 -0.0065682828 4.479226e-08 8.1306751e-07 -5.6574038e-07 -1.1295035e-07 -0.0065682828 0 1453200 -0.0065682829 -0.0065682829 4.3732641e-08 7.9569018e-07 -5.5443125e-07 -1.10061e-07 -0.0065682829 0 1453300 -0.0065682829 -0.0065682829 4.2697299e-08 7.7646472e-07 -5.4100885e-07 -1.0736398e-07 -0.0065682829 0 1453400 -0.006568283 -0.006568283 4.1688629e-08 7.5782012e-07 -5.2799258e-07 -1.0476165e-07 -0.006568283 0 1453500 -0.0065682831 -0.0065682831 4.0706065e-08 7.3974406e-07 -5.1537622e-07 -1.0224965e-07 -0.0065682831 0 1453600 -0.0065682831 -0.0065682831 3.9749057e-08 7.2221784e-07 -5.0314643e-07 -9.982424e-08 -0.0065682831 0 1453700 -0.0065682832 -0.0065682832 3.8817039e-08 7.0522335e-07 -4.9129031e-07 -9.7481925e-08 -0.0065682832 0 1453800 -0.0065682832 -0.0065682832 3.7909452e-08 6.8874311e-07 -4.7979542e-07 -9.521934e-08 -0.0065682832 0 1453900 -0.0065682833 -0.0065682833 3.7025753e-08 6.7276028e-07 -4.6864975e-07 -9.3033265e-08 -0.0065682833 0 1454000 -0.0065682833 -0.0065682833 3.6165368e-08 6.5725851e-07 -4.5784174e-07 -9.0920661e-08 -0.0065682833 0 1454100 -0.0065682834 -0.0065682834 3.5327768e-08 6.4222211e-07 -4.473602e-07 -8.8878612e-08 -0.0065682834 0 1454200 -0.0065682834 -0.0065682834 3.4512396e-08 6.2763585e-07 -4.3719434e-07 -8.690432e-08 -0.0065682834 0 1454300 -0.0065682835 -0.0065682835 3.3718714e-08 6.1348504e-07 -4.2733376e-07 -8.4995145e-08 -0.0065682835 0 1454400 -0.0065682835 -0.0065682835 3.2946191e-08 5.9975553e-07 -4.177684e-07 -8.3148561e-08 -0.0065682835 0 1454500 -0.0065682836 -0.0065682836 3.2194297e-08 5.864336e-07 -4.0848857e-07 -8.1362136e-08 -0.0065682836 0 1454600 -0.0065682836 -0.0065682836 3.1462523e-08 5.7350603e-07 -3.9948492e-07 -7.9633547e-08 -0.0065682836 0 1454700 -0.0065682837 -0.0065682837 3.0750352e-08 5.6096002e-07 -3.9074838e-07 -7.7960577e-08 -0.0065682837 0 1454800 -0.0065682837 -0.0065682837 3.0057281e-08 5.4878325e-07 -3.8227026e-07 -7.6341144e-08 -0.0065682837 0 1454900 -0.0065682838 -0.0065682838 2.9382813e-08 5.3696376e-07 -3.7404211e-07 -7.4773211e-08 -0.0065682838 0 1455000 -0.0065682838 -0.0065682838 2.8726479e-08 5.2549006e-07 -3.6605581e-07 -7.3254817e-08 -0.0065682838 0 1455100 -0.0065682839 -0.0065682839 2.8087782e-08 5.1435099e-07 -3.583035e-07 -7.1784143e-08 -0.0065682839 0 1455200 -0.0065682839 -0.0065682839 2.7466269e-08 5.035358e-07 -3.5077759e-07 -7.0359397e-08 -0.0065682839 0 1455300 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1.8369353e-08 3.4763179e-07 -2.4239554e-07 -5.0128183e-08 -0.0065682846 0 1457200 -0.0065682847 -0.0065682847 1.80078e-08 3.4151268e-07 -2.3814551e-07 -4.9343778e-08 -0.0065682847 0 1457300 -0.0065682847 -0.0065682847 1.7655757e-08 3.3555888e-07 -2.3401054e-07 -4.8581073e-08 -0.0065682847 0 1457400 -0.0065682847 -0.0065682847 1.7312958e-08 3.2976528e-07 -2.2998708e-07 -4.783933e-08 -0.0065682847 0 1457500 -0.0065682848 -0.0065682848 1.697913e-08 3.2412694e-07 -2.2607168e-07 -4.7117867e-08 -0.0065682848 0 1457600 -0.0065682848 -0.0065682848 1.6654027e-08 3.1863909e-07 -2.22261e-07 -4.6416014e-08 -0.0065682848 0 1457700 -0.0065682848 -0.0065682848 1.6337395e-08 3.1329713e-07 -2.1855183e-07 -4.5733116e-08 -0.0065682848 0 1457800 -0.0065682849 -0.0065682849 1.6028992e-08 3.0809657e-07 -2.1494103e-07 -4.5068566e-08 -0.0065682849 0 1457900 -0.0065682849 -0.0065682849 1.5728591e-08 3.0303312e-07 -2.114256e-07 -4.4421753e-08 -0.0065682849 0 1458000 -0.0065682849 -0.0065682849 1.5435957e-08 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-3.1653011e-08 -0.0065682858 0 1460800 -0.0065682858 -0.0065682858 9.6470894e-09 2.0066057e-07 -1.4038237e-07 -3.1336932e-08 -0.0065682858 0 1460900 -0.0065682858 -0.0065682858 9.5048866e-09 1.9825818e-07 -1.3871569e-07 -3.102783e-08 -0.0065682858 0 1461000 -0.0065682859 -0.0065682859 9.3659714e-09 1.9591021e-07 -1.3708676e-07 -3.0725537e-08 -0.0065682859 0 1461100 -0.0065682859 -0.0065682859 9.2302501e-09 1.9361509e-07 -1.3549452e-07 -3.0429825e-08 -0.0065682859 0 1461200 -0.0065682859 -0.0065682859 9.0976425e-09 1.9137137e-07 -1.3393791e-07 -3.0140525e-08 -0.0065682859 0 1461300 -0.006568286 -0.006568286 8.968051e-09 1.8917758e-07 -1.3241597e-07 -2.9857454e-08 -0.006568286 0 1461400 -0.006568286 -0.006568286 8.8414177e-09 1.8703236e-07 -1.309277e-07 -2.9580407e-08 -0.006568286 0 1461500 -0.006568286 -0.006568286 8.7176277e-09 1.8493433e-07 -1.2947219e-07 -2.9309255e-08 -0.006568286 0 1461600 -0.006568286 -0.006568286 8.5966362e-09 1.8288222e-07 -1.280485e-07 -2.9043806e-08 -0.006568286 0 1461700 -0.0065682861 -0.0065682861 8.4783408e-09 1.8087472e-07 -1.2665578e-07 -2.8783918e-08 -0.0065682861 0 1461800 -0.0065682861 -0.0065682861 8.3626858e-09 1.7891064e-07 -1.2529316e-07 -2.8529422e-08 -0.0065682861 0 1461900 -0.0065682861 -0.0065682861 8.2495869e-09 1.7698876e-07 -1.2395982e-07 -2.8280179e-08 -0.0065682861 0 1462000 -0.0065682862 -0.0065682862 8.1389827e-09 1.7510794e-07 -1.2265496e-07 -2.8036035e-08 -0.0065682862 0 1462100 -0.0065682862 -0.0065682862 8.0308147e-09 1.7326707e-07 -1.2137778e-07 -2.7796853e-08 -0.0065682862 0 1462200 -0.0065682862 -0.0065682862 7.9249919e-09 1.7146504e-07 -1.2012755e-07 -2.7562514e-08 -0.0065682862 0 1462300 -0.0065682862 -0.0065682862 7.8214734e-09 1.6970082e-07 -1.1890354e-07 -2.7332856e-08 -0.0065682862 0 1462400 -0.0065682863 -0.0065682863 7.7201917e-09 1.6797337e-07 -1.1770503e-07 -2.7107767e-08 -0.0065682863 0 1462500 -0.0065682863 -0.0065682863 7.6210848e-09 1.6628171e-07 -1.1653134e-07 -2.6887122e-08 -0.0065682863 0 1462600 -0.0065682863 -0.0065682863 7.5241006e-09 1.6462489e-07 -1.1538179e-07 -2.6670805e-08 -0.0065682863 0 1462700 -0.0065682863 -0.0065682863 7.4291761e-09 1.6300197e-07 -1.1425575e-07 -2.6458695e-08 -0.0065682863 0 1462800 -0.0065682864 -0.0065682864 7.3362587e-09 1.6141205e-07 -1.1315259e-07 -2.6250684e-08 -0.0065682864 0 1462895 -0.0065682864 -0.0065682864 7.2497958e-09 1.5993139e-07 -1.1212523e-07 -2.6056774e-08 -0.0065682864 0 Loop time of 43.062 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656828263688 -0.0065682863981 -0.00656828639837 Force two-norm initial, final = 2.91688e-06 5.18675e-07 Force max component initial, final = 2.32449e-06 8.88933e-08 Final line search alpha, max atom move = 1 8.88933e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.218 | 38.218 | 38.218 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2389 | 1.2389 | 1.2389 | 0.0 | 2.88 Output | 0.0033875 | 0.0033875 | 0.0033875 | 0.0 | 0.01 Modify | 0.047582 | 0.047582 | 0.047582 | 0.0 | 0.11 Other | | 3.554 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462895 -0.006568083 -0.006568083 0.00027984261 -0.00038174558 0.00039361888 0.00082765452 -0.006568083 0 1462900 -0.006568083 -0.006568083 0.00013583285 -0.00033754493 0.00023712742 0.00050791607 -0.006568083 0 1463000 -0.0065680831 -0.0065680831 4.3692616e-08 -6.5743566e-08 1.7928513e-07 1.7536288e-08 -0.0065680831 0 1463100 -0.0065680832 -0.0065680832 4.3415096e-08 7.7515782e-07 -5.3726477e-07 -1.0764775e-07 -0.0065680832 0 1463200 -0.0065680832 -0.0065680832 4.2385076e-08 7.5862669e-07 -5.2654427e-07 -1.049272e-07 -0.0065680832 0 1463300 -0.0065680833 -0.0065680833 4.1379175e-08 7.4038815e-07 -5.1386404e-07 -1.0238659e-07 -0.0065680833 0 1463400 -0.0065680833 -0.0065680833 4.0399567e-08 7.2269995e-07 -5.0156688e-07 -9.9934364e-08 -0.0065680833 0 1463500 -0.0065680834 -0.0065680834 3.9445689e-08 7.0555037e-07 -4.8964684e-07 -9.7566455e-08 -0.0065680834 0 1463600 -0.0065680835 -0.0065680835 3.8516966e-08 6.889217e-07 -4.7809135e-07 -9.5279451e-08 -0.0065680835 0 1463700 -0.0065680835 -0.0065680835 3.7612806e-08 6.7279681e-07 -4.6688828e-07 -9.3070107e-08 -0.0065680835 0 1463800 -0.0065680836 -0.0065680836 3.6732642e-08 6.5715918e-07 -4.5602594e-07 -9.0935313e-08 -0.0065680836 0 1463900 -0.0065680836 -0.0065680836 3.5875908e-08 6.4199281e-07 -4.4549299e-07 -8.8872094e-08 -0.0065680836 0 1464000 -0.0065680837 -0.0065680837 3.5042032e-08 6.272823e-07 -4.3527857e-07 -8.6877638e-08 -0.0065680837 0 1464100 -0.0065680837 -0.0065680837 3.423046e-08 6.1301275e-07 -4.2537213e-07 -8.4949247e-08 -0.0065680837 0 1464200 -0.0065680838 -0.0065680838 3.3440639e-08 5.9916978e-07 -4.1576352e-07 -8.3084341e-08 -0.0065680838 0 1464300 -0.0065680838 -0.0065680838 3.2672021e-08 5.8573947e-07 -4.0644294e-07 -8.1280467e-08 -0.0065680838 0 1464400 -0.0065680838 -0.0065680838 3.1924074e-08 5.7270841e-07 -3.9740093e-07 -7.9535264e-08 -0.0065680838 0 1464500 -0.0065680839 -0.0065680839 3.1196271e-08 5.6006365e-07 -3.8862835e-07 -7.7846484e-08 -0.0065680839 0 1464600 -0.0065680839 -0.0065680839 3.0488087e-08 5.4779263e-07 -3.8011638e-07 -7.621199e-08 -0.0065680839 0 1464700 -0.006568084 -0.006568084 2.9799013e-08 5.3588328e-07 -3.7185652e-07 -7.4629722e-08 -0.006568084 0 1464800 -0.006568084 -0.006568084 2.9128556e-08 5.2432389e-07 -3.6384052e-07 -7.3097702e-08 -0.006568084 0 1464900 -0.0065680841 -0.0065680841 2.8476209e-08 5.1310318e-07 -3.5606048e-07 -7.1614079e-08 -0.0065680841 0 1465000 -0.0065680841 -0.0065680841 2.7841506e-08 5.0221023e-07 -3.485087e-07 -7.0177013e-08 -0.0065680841 0 1465100 -0.0065680841 -0.0065680841 2.7223962e-08 4.9163451e-07 -3.4117781e-07 -6.8784817e-08 -0.0065680841 0 1465200 -0.0065680842 -0.0065680842 2.6623115e-08 4.8136582e-07 -3.3406064e-07 -6.7435832e-08 -0.0065680842 0 1465300 -0.0065680842 -0.0065680842 2.6038524e-08 4.7139432e-07 -3.271503e-07 -6.6128457e-08 -0.0065680842 0 1465400 -0.0065680843 -0.0065680843 2.5469729e-08 4.617105e-07 -3.2044012e-07 -6.4861196e-08 -0.0065680843 0 1465500 -0.0065680843 -0.0065680843 2.4916319e-08 4.5230519e-07 -3.1392365e-07 -6.3632583e-08 -0.0065680843 0 1465600 -0.0065680843 -0.0065680843 2.4377862e-08 4.4316948e-07 -3.0759466e-07 -6.2441227e-08 -0.0065680843 0 1465700 -0.0065680844 -0.0065680844 2.3853939e-08 4.3429479e-07 -3.0144717e-07 -6.1285802e-08 -0.0065680844 0 1465800 -0.0065680844 -0.0065680844 2.334414e-08 4.2567282e-07 -2.9547537e-07 -6.0165028e-08 -0.0065680844 0 1465900 -0.0065680845 -0.0065680845 2.2848091e-08 4.1729557e-07 -2.8967364e-07 -5.9077661e-08 -0.0065680845 0 1466000 -0.0065680845 -0.0065680845 2.2365398e-08 4.091553e-07 -2.8403657e-07 -5.8022535e-08 -0.0065680845 0 1466100 -0.0065680845 -0.0065680845 2.1895692e-08 4.0124448e-07 -2.7855889e-07 -5.6998506e-08 -0.0065680845 0 1466200 -0.0065680846 -0.0065680846 2.14386e-08 3.935559e-07 -2.732356e-07 -5.6004504e-08 -0.0065680846 0 1466300 -0.0065680846 -0.0065680846 2.0993782e-08 3.8608255e-07 -2.6806175e-07 -5.5039455e-08 -0.0065680846 0 1466400 -0.0065680846 -0.0065680846 2.0560866e-08 3.7881766e-07 -2.6303266e-07 -5.4102402e-08 -0.0065680846 0 1466500 -0.0065680847 -0.0065680847 2.0139536e-08 3.717547e-07 -2.5814375e-07 -5.319234e-08 -0.0065680847 0 1466600 -0.0065680847 -0.0065680847 1.9729456e-08 3.6488733e-07 -2.5339061e-07 -5.2308359e-08 -0.0065680847 0 1466700 -0.0065680847 -0.0065680847 1.933032e-08 3.5820947e-07 -2.4876896e-07 -5.1449556e-08 -0.0065680847 0 1466800 -0.0065680848 -0.0065680848 1.8941791e-08 3.5171517e-07 -2.4427469e-07 -5.0615101e-08 -0.0065680848 0 1466900 -0.0065680848 -0.0065680848 1.8563587e-08 3.4539872e-07 -2.3990382e-07 -4.9804138e-08 -0.0065680848 0 1467000 -0.0065680849 -0.0065680849 1.8195408e-08 3.3925461e-07 -2.3565248e-07 -4.9015906e-08 -0.0065680849 0 1467100 -0.0065680849 -0.0065680849 1.7836966e-08 3.3327749e-07 -2.3151696e-07 -4.824963e-08 -0.0065680849 0 1467200 -0.0065680849 -0.0065680849 1.7487977e-08 3.2746217e-07 -2.2749367e-07 -4.7504569e-08 -0.0065680849 0 1467300 -0.006568085 -0.006568085 1.7148194e-08 3.218037e-07 -2.235791e-07 -4.6780024e-08 -0.006568085 0 1467400 -0.006568085 -0.006568085 1.6817313e-08 3.1629719e-07 -2.1976991e-07 -4.6075342e-08 -0.006568085 0 1467500 -0.006568085 -0.006568085 1.6495126e-08 3.1093802e-07 -2.1606284e-07 -4.5389806e-08 -0.006568085 0 1467600 -0.0065680851 -0.0065680851 1.6181345e-08 3.0572162e-07 -2.1245473e-07 -4.472285e-08 -0.0065680851 0 1467700 -0.0065680851 -0.0065680851 1.5875745e-08 3.0064363e-07 -2.0894255e-07 -4.4073847e-08 -0.0065680851 0 1467800 -0.0065680851 -0.0065680851 1.5578099e-08 2.9569984e-07 -2.0552335e-07 -4.3442196e-08 -0.0065680851 0 1467900 -0.0065680852 -0.0065680852 1.5288166e-08 2.9088614e-07 -2.0219429e-07 -4.2827351e-08 -0.0065680852 0 1468000 -0.0065680852 -0.0065680852 1.5005726e-08 2.8619856e-07 -1.9895262e-07 -4.2228769e-08 -0.0065680852 0 1468100 -0.0065680852 -0.0065680852 1.4730568e-08 2.816333e-07 -1.9579566e-07 -4.1645928e-08 -0.0065680852 0 1468200 -0.0065680852 -0.0065680852 1.4462485e-08 2.7718662e-07 -1.9272085e-07 -4.1078314e-08 -0.0065680852 0 1468300 -0.0065680853 -0.0065680853 1.4201273e-08 2.7285497e-07 -1.897257e-07 -4.0525456e-08 -0.0065680853 0 1468400 -0.0065680853 -0.0065680853 1.3946727e-08 2.6863485e-07 -1.8680779e-07 -3.9986881e-08 -0.0065680853 0 1468500 -0.0065680853 -0.0065680853 1.3698664e-08 2.6452292e-07 -1.8396479e-07 -3.9462133e-08 -0.0065680853 0 1468600 -0.0065680854 -0.0065680854 1.3456906e-08 2.6051594e-07 -1.8119444e-07 -3.8950778e-08 -0.0065680854 0 1468700 -0.0065680854 -0.0065680854 1.3221255e-08 2.5661074e-07 -1.7849458e-07 -3.8452399e-08 -0.0065680854 0 1468800 -0.0065680854 -0.0065680854 1.2991545e-08 2.5280429e-07 -1.7586307e-07 -3.7966593e-08 -0.0065680854 0 1468900 -0.0065680855 -0.0065680855 1.2767615e-08 2.4909367e-07 -1.7329787e-07 -3.7492952e-08 -0.0065680855 0 1469000 -0.0065680855 -0.0065680855 1.2549282e-08 2.45476e-07 -1.7079703e-07 -3.703112e-08 -0.0065680855 0 1469100 -0.0065680855 -0.0065680855 1.2336393e-08 2.4194853e-07 -1.6835861e-07 -3.6580735e-08 -0.0065680855 0 1469200 -0.0065680856 -0.0065680856 1.2128805e-08 2.385086e-07 -1.6598077e-07 -3.6141422e-08 -0.0065680856 0 1469300 -0.0065680856 -0.0065680856 1.1926354e-08 2.3515362e-07 -1.636617e-07 -3.5712859e-08 -0.0065680856 0 1469400 -0.0065680856 -0.0065680856 1.1728904e-08 2.3188109e-07 -1.6139968e-07 -3.5294699e-08 -0.0065680856 0 1469500 -0.0065680856 -0.0065680856 1.1536294e-08 2.2868858e-07 -1.5919303e-07 -3.4886669e-08 -0.0065680856 0 1469600 -0.0065680857 -0.0065680857 1.1348413e-08 2.2557377e-07 -1.5704012e-07 -3.4488407e-08 -0.0065680857 0 1469700 -0.0065680857 -0.0065680857 1.1165107e-08 2.2253435e-07 -1.5493938e-07 -3.4099656e-08 -0.0065680857 0 1469800 -0.0065680857 -0.0065680857 1.0986258e-08 2.1956817e-07 -1.5288927e-07 -3.3720119e-08 -0.0065680857 0 1469900 -0.0065680858 -0.0065680858 1.0811728e-08 2.1667306e-07 -1.5088834e-07 -3.3349532e-08 -0.0065680858 0 1470000 -0.0065680858 -0.0065680858 1.064141e-08 2.1384699e-07 -1.4893516e-07 -3.2987598e-08 -0.0065680858 0 1470100 -0.0065680858 -0.0065680858 1.0475176e-08 2.1108794e-07 -1.4702832e-07 -3.2634088e-08 -0.0065680858 0 1470200 -0.0065680858 -0.0065680858 1.0312916e-08 2.08394e-07 -1.4516651e-07 -3.228874e-08 -0.0065680858 0 1470300 -0.0065680859 -0.0065680859 1.0154514e-08 2.0576328e-07 -1.4334841e-07 -3.1951328e-08 -0.0065680859 0 1470400 -0.0065680859 -0.0065680859 9.9998699e-09 2.0319398e-07 -1.4157277e-07 -3.1621599e-08 -0.0065680859 0 1470500 -0.0065680859 -0.0065680859 9.8488684e-09 2.0068433e-07 -1.3983839e-07 -3.1299337e-08 -0.0065680859 0 1470600 -0.006568086 -0.006568086 9.7014172e-09 1.9823265e-07 -1.3814407e-07 -3.0984327e-08 -0.006568086 0 1470700 -0.006568086 -0.006568086 9.5574045e-09 1.9583727e-07 -1.3648869e-07 -3.0676374e-08 -0.006568086 0 1470800 -0.006568086 -0.006568086 9.4167489e-09 1.9349661e-07 -1.3487113e-07 -3.037524e-08 -0.006568086 0 1470900 -0.006568086 -0.006568086 9.2793603e-09 1.9120913e-07 -1.332903e-07 -3.0080741e-08 -0.006568086 0 1471000 -0.0065680861 -0.0065680861 9.145134e-09 1.8897331e-07 -1.3174521e-07 -2.9792698e-08 -0.0065680861 0 1471100 -0.0065680861 -0.0065680861 9.0139825e-09 1.8678769e-07 -1.3023482e-07 -2.9510926e-08 -0.0065680861 0 1471200 -0.0065680861 -0.0065680861 8.8858317e-09 1.846509e-07 -1.2875816e-07 -2.9235246e-08 -0.0065680861 0 1471300 -0.0065680862 -0.0065680862 8.7605965e-09 1.8256156e-07 -1.273143e-07 -2.8965465e-08 -0.0065680862 0 1471400 -0.0065680862 -0.0065680862 8.6381906e-09 1.8051833e-07 -1.2590231e-07 -2.8701448e-08 -0.0065680862 0 1471500 -0.0065680862 -0.0065680862 8.5185487e-09 1.7851997e-07 -1.2452131e-07 -2.844301e-08 -0.0065680862 0 1471600 -0.0065680862 -0.0065680862 8.4015899e-09 1.7656521e-07 -1.2317044e-07 -2.819e-08 -0.0065680862 0 1471700 -0.0065680863 -0.0065680863 8.2872377e-09 1.7465286e-07 -1.2184888e-07 -2.7942267e-08 -0.0065680863 0 1471800 -0.0065680863 -0.0065680863 8.1754178e-09 1.7278172e-07 -1.205558e-07 -2.769967e-08 -0.0065680863 0 1471900 -0.0065680863 -0.0065680863 8.0660712e-09 1.7095072e-07 -1.1929044e-07 -2.7462063e-08 -0.0065680863 0 1472000 -0.0065680864 -0.0065680864 7.9591291e-09 1.6915871e-07 -1.1805202e-07 -2.7229304e-08 -0.0065680864 0 1472100 -0.0065680864 -0.0065680864 7.8545187e-09 1.6740465e-07 -1.1683983e-07 -2.7001265e-08 -0.0065680864 0 1472200 -0.0065680864 -0.0065680864 7.7521847e-09 1.6568752e-07 -1.1565314e-07 -2.6777826e-08 -0.0065680864 0 1472300 -0.0065680864 -0.0065680864 7.6520703e-09 1.6400631e-07 -1.1449126e-07 -2.6558845e-08 -0.0065680864 0 1472400 -0.0065680865 -0.0065680865 7.5541078e-09 1.6236006e-07 -1.1335353e-07 -2.6344207e-08 -0.0065680865 0 1472500 -0.0065680865 -0.0065680865 7.458239e-09 1.607478e-07 -1.1223928e-07 -2.6133805e-08 -0.0065680865 0 1472600 -0.0065680865 -0.0065680865 7.3644128e-09 1.5916866e-07 -1.1114791e-07 -2.5927513e-08 -0.0065680865 0 1472700 -0.0065680865 -0.0065680865 7.2725785e-09 1.5762174e-07 -1.1007879e-07 -2.5725213e-08 -0.0065680865 0 1472800 -0.0065680866 -0.0065680866 7.182674e-09 1.5610617e-07 -1.0903133e-07 -2.5526825e-08 -0.0065680866 0 1472895 -0.0065680866 -0.0065680866 7.0990214e-09 1.5469469e-07 -1.0805577e-07 -2.5341851e-08 -0.0065680866 0 Loop time of 42.8727 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656808300318 -0.00656808658816 -0.00656808658842 Force two-norm initial, final = 2.7387e-06 5.11834e-07 Force max component initial, final = 2.18445e-06 8.65922e-08 Final line search alpha, max atom move = 1 8.65922e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.198 | 39.198 | 39.198 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80084 | 0.80084 | 0.80084 | 0.0 | 1.87 Output | 0.023789 | 0.023789 | 0.023789 | 0.0 | 0.06 Modify | 0.072008 | 0.072008 | 0.072008 | 0.0 | 0.17 Other | | 2.778 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472895 -0.0065678968 -0.0065678968 0.00026143779 -0.00035297756 0.00036440481 0.00077288613 -0.0065678968 0 1472900 -0.0065678968 -0.0065678968 0.00012690488 -0.00031259379 0.00021903357 0.00047427487 -0.0065678968 0 1473000 -0.0065678969 -0.0065678969 4.2026518e-08 -4.3562547e-08 1.5472141e-07 1.4920688e-08 -0.0065678969 0 1473100 -0.0065678969 -0.0065678969 4.1742542e-08 7.3398812e-07 -5.0689424e-07 -1.0186625e-07 -0.0065678969 0 1473200 -0.006567897 -0.006567897 4.0750001e-08 7.1838101e-07 -4.9680653e-07 -9.9324471e-08 -0.006567897 0 1473300 -0.006567897 -0.006567897 3.9781136e-08 7.0120456e-07 -4.8491136e-07 -9.6949795e-08 -0.006567897 0 1473400 -0.0065678971 -0.0065678971 3.8837963e-08 6.8454575e-07 -4.7337492e-07 -9.465694e-08 -0.0065678971 0 1473500 -0.0065678971 -0.0065678971 3.7919889e-08 6.6839342e-07 -4.6219156e-07 -9.2442192e-08 -0.0065678971 0 1473600 -0.0065678972 -0.0065678972 3.7026337e-08 6.5273099e-07 -4.5134957e-07 -9.030241e-08 -0.0065678972 0 1473700 -0.0065678972 -0.0065678972 3.6156701e-08 6.3754232e-07 -4.4083758e-07 -8.8234637e-08 -0.0065678972 0 1473800 -0.0065678973 -0.0065678973 3.5310406e-08 6.2281192e-07 -4.3064469e-07 -8.6236019e-08 -0.0065678973 0 1473900 -0.0065678973 -0.0065678973 3.4486877e-08 6.0852477e-07 -4.2076031e-07 -8.4303828e-08 -0.0065678973 0 1474000 -0.0065678974 -0.0065678974 3.3685543e-08 5.9466638e-07 -4.1117426e-07 -8.2435494e-08 -0.0065678974 0 1474100 -0.0065678974 -0.0065678974 3.290584e-08 5.8122276e-07 -4.0187671e-07 -8.0628526e-08 -0.0065678974 0 1474200 -0.0065678975 -0.0065678975 3.2147231e-08 5.6818039e-07 -3.9285814e-07 -7.8880561e-08 -0.0065678975 0 1474300 -0.0065678975 -0.0065678975 3.1409159e-08 5.5552623e-07 -3.8410942e-07 -7.7189336e-08 -0.0065678975 0 1474400 -0.0065678976 -0.0065678976 3.0691092e-08 5.4324766e-07 -3.7562168e-07 -7.5552702e-08 -0.0065678976 0 1474500 -0.0065678976 -0.0065678976 2.9992512e-08 5.3133248e-07 -3.6738638e-07 -7.3968567e-08 -0.0065678976 0 1474600 -0.0065678976 -0.0065678976 2.9312901e-08 5.1976896e-07 -3.5939529e-07 -7.2434974e-08 -0.0065678976 0 1474700 -0.0065678977 -0.0065678977 2.8651751e-08 5.0854569e-07 -3.5164041e-07 -7.0950025e-08 -0.0065678977 0 1474800 -0.0065678977 -0.0065678977 2.8008577e-08 4.976517e-07 -3.4411408e-07 -6.9511888e-08 -0.0065678977 0 1474900 -0.0065678978 -0.0065678978 2.7382878e-08 4.8707639e-07 -3.3680888e-07 -6.8118876e-08 -0.0065678978 0 1475000 -0.0065678978 -0.0065678978 2.67742e-08 4.7680949e-07 -3.2971761e-07 -6.6769275e-08 -0.0065678978 0 1475100 -0.0065678978 -0.0065678978 2.6182067e-08 4.6684109e-07 -3.2283337e-07 -6.546152e-08 -0.0065678978 0 1475200 -0.0065678979 -0.0065678979 2.560603e-08 4.5716163e-07 -3.1614947e-07 -6.4194073e-08 -0.0065678979 0 1475300 -0.0065678979 -0.0065678979 2.5045637e-08 4.4776184e-07 -3.0965943e-07 -6.2965492e-08 -0.0065678979 0 1475400 -0.006567898 -0.006567898 2.4500473e-08 4.3863281e-07 -3.0335704e-07 -6.1774349e-08 -0.006567898 0 1475500 -0.006567898 -0.006567898 2.3970098e-08 4.2976587e-07 -2.9723625e-07 -6.061932e-08 -0.006567898 0 1475600 -0.006567898 -0.006567898 2.345411e-08 4.2115268e-07 -2.9129125e-07 -5.9499105e-08 -0.006567898 0 1475700 -0.0065678981 -0.0065678981 2.2952104e-08 4.1278519e-07 -2.855164e-07 -5.8412472e-08 -0.0065678981 0 1475800 -0.0065678981 -0.0065678981 2.2463691e-08 4.0465558e-07 -2.7990628e-07 -5.735823e-08 -0.0065678981 0 1475900 -0.0065678981 -0.0065678981 2.1988476e-08 3.9675631e-07 -2.7445564e-07 -5.6335238e-08 -0.0065678981 0 1476000 -0.0065678982 -0.0065678982 2.1526098e-08 3.8908011e-07 -2.691594e-07 -5.5342413e-08 -0.0065678982 0 1476100 -0.0065678982 -0.0065678982 2.1076191e-08 3.8161991e-07 -2.6401266e-07 -5.4378681e-08 -0.0065678982 0 1476200 -0.0065678982 -0.0065678982 2.0638403e-08 3.7436894e-07 -2.5901067e-07 -5.3443056e-08 -0.0065678982 0 1476300 -0.0065678983 -0.0065678983 2.0212386e-08 3.6732058e-07 -2.5414887e-07 -5.2534556e-08 -0.0065678983 0 1476400 -0.0065678983 -0.0065678983 1.9797806e-08 3.6046851e-07 -2.4942283e-07 -5.1652254e-08 -0.0065678983 0 1476500 -0.0065678983 -0.0065678983 1.9394335e-08 3.5380653e-07 -2.4482828e-07 -5.0795242e-08 -0.0065678983 0 1476600 -0.0065678984 -0.0065678984 1.9001664e-08 3.4732873e-07 -2.4036107e-07 -4.9962668e-08 -0.0065678984 0 1476700 -0.0065678984 -0.0065678984 1.8619475e-08 3.4102935e-07 -2.3601722e-07 -4.9153704e-08 -0.0065678984 0 1476800 -0.0065678984 -0.0065678984 1.8247469e-08 3.3490282e-07 -2.3179286e-07 -4.8367551e-08 -0.0065678984 0 1476900 -0.0065678985 -0.0065678985 1.7885353e-08 3.2894377e-07 -2.2768426e-07 -4.7603444e-08 -0.0065678985 0 1477000 -0.0065678985 -0.0065678985 1.7532846e-08 3.23147e-07 -2.2368781e-07 -4.6860653e-08 -0.0065678985 0 1477100 -0.0065678985 -0.0065678985 1.7189675e-08 3.175075e-07 -2.1980003e-07 -4.6138442e-08 -0.0065678985 0 1477200 -0.0065678986 -0.0065678986 1.6855565e-08 3.1202039e-07 -2.1601754e-07 -4.5436151e-08 -0.0065678986 0 1477300 -0.0065678986 -0.0065678986 1.6530254e-08 3.0668096e-07 -2.1233708e-07 -4.4753122e-08 -0.0065678986 0 1477400 -0.0065678986 -0.0065678986 1.62135e-08 3.0148469e-07 -2.0875548e-07 -4.4088707e-08 -0.0065678986 0 1477500 -0.0065678987 -0.0065678987 1.5905041e-08 2.9642716e-07 -2.0526972e-07 -4.3442317e-08 -0.0065678987 0 1477600 -0.0065678987 -0.0065678987 1.5604657e-08 2.9150413e-07 -2.0187683e-07 -4.2813329e-08 -0.0065678987 0 1477700 -0.0065678987 -0.0065678987 1.5312093e-08 2.8671146e-07 -1.9857396e-07 -4.2201226e-08 -0.0065678987 0 1477800 -0.0065678988 -0.0065678988 1.5027143e-08 2.820452e-07 -1.9535835e-07 -4.1605418e-08 -0.0065678988 0 1477900 -0.0065678988 -0.0065678988 1.4749582e-08 2.7750149e-07 -1.9222735e-07 -4.1025394e-08 -0.0065678988 0 1478000 -0.0065678988 -0.0065678988 1.4479187e-08 2.730766e-07 -1.8917837e-07 -4.0460669e-08 -0.0065678988 0 1478100 -0.0065678989 -0.0065678989 1.4215764e-08 2.6876692e-07 -1.8620891e-07 -3.9910725e-08 -0.0065678989 0 1478200 -0.0065678989 -0.0065678989 1.395911e-08 2.6456899e-07 -1.8331655e-07 -3.9375108e-08 -0.0065678989 0 1478300 -0.0065678989 -0.0065678989 1.3709024e-08 2.6047939e-07 -1.8049897e-07 -3.8853348e-08 -0.0065678989 0 1478400 -0.0065678989 -0.0065678989 1.3465328e-08 2.564949e-07 -1.7775389e-07 -3.8345024e-08 -0.0065678989 0 1478500 -0.006567899 -0.006567899 1.3227832e-08 2.5261235e-07 -1.7507915e-07 -3.7849704e-08 -0.006567899 0 1478600 -0.006567899 -0.006567899 1.2996356e-08 2.4882867e-07 -1.7247262e-07 -3.7366982e-08 -0.006567899 0 1478700 -0.006567899 -0.006567899 1.2770728e-08 2.451409e-07 -1.6993225e-07 -3.6896469e-08 -0.006567899 0 1478800 -0.0065678991 -0.0065678991 1.2550787e-08 2.4154619e-07 -1.6745606e-07 -3.6437777e-08 -0.0065678991 0 1478900 -0.0065678991 -0.0065678991 1.2336364e-08 2.3804177e-07 -1.6504214e-07 -3.5990539e-08 -0.0065678991 0 1479000 -0.0065678991 -0.0065678991 1.2127299e-08 2.3462495e-07 -1.6268864e-07 -3.5554415e-08 -0.0065678991 0 1479100 -0.0065678992 -0.0065678992 1.1923442e-08 2.3129314e-07 -1.6039376e-07 -3.5129053e-08 -0.0065678992 0 1479200 -0.0065678992 -0.0065678992 1.1724654e-08 2.2804383e-07 -1.5815575e-07 -3.4714118e-08 -0.0065678992 0 1479300 -0.0065678992 -0.0065678992 1.1530767e-08 2.2487456e-07 -1.5597295e-07 -3.4309311e-08 -0.0065678992 0 1479400 -0.0065678992 -0.0065678992 1.1341657e-08 2.2178301e-07 -1.5384372e-07 -3.3914319e-08 -0.0065678992 0 1479500 -0.0065678993 -0.0065678993 1.11572e-08 2.187669e-07 -1.5176649e-07 -3.3528815e-08 -0.0065678993 0 1479600 -0.0065678993 -0.0065678993 1.097725e-08 2.1582402e-07 -1.4973973e-07 -3.3152544e-08 -0.0065678993 0 1479700 -0.0065678993 -0.0065678993 1.0801675e-08 2.1295221e-07 -1.4776196e-07 -3.2785219e-08 -0.0065678993 0 1479800 -0.0065678994 -0.0065678994 1.0630355e-08 2.1014941e-07 -1.4583177e-07 -3.242658e-08 -0.0065678994 0 1479900 -0.0065678994 -0.0065678994 1.0463173e-08 2.0741363e-07 -1.4394775e-07 -3.2076362e-08 -0.0065678994 0 1480000 -0.0065678994 -0.0065678994 1.0300014e-08 2.0474292e-07 -1.4210858e-07 -3.1734304e-08 -0.0065678994 0 1480100 -0.0065678994 -0.0065678994 1.0140749e-08 2.021354e-07 -1.4031296e-07 -3.1400195e-08 -0.0065678994 0 1480200 -0.0065678995 -0.0065678995 9.9853002e-09 1.9958927e-07 -1.3855962e-07 -3.1073754e-08 -0.0065678995 0 1480300 -0.0065678995 -0.0065678995 9.8335281e-09 1.9710273e-07 -1.3684735e-07 -3.0754795e-08 -0.0065678995 0 1480400 -0.0065678995 -0.0065678995 9.6853389e-09 1.946741e-07 -1.3517499e-07 -3.0443095e-08 -0.0065678995 0 1480500 -0.0065678995 -0.0065678995 9.5406501e-09 1.9230173e-07 -1.3354136e-07 -3.0138417e-08 -0.0065678995 0 1480600 -0.0065678996 -0.0065678996 9.3993396e-09 1.89984e-07 -1.3194539e-07 -2.9840585e-08 -0.0065678996 0 1480700 -0.0065678996 -0.0065678996 9.2613262e-09 1.8771936e-07 -1.30386e-07 -2.9549383e-08 -0.0065678996 0 1480800 -0.0065678996 -0.0065678996 9.1265205e-09 1.8550633e-07 -1.2886213e-07 -2.9264633e-08 -0.0065678996 0 1480900 -0.0065678997 -0.0065678997 8.9948267e-09 1.8334343e-07 -1.2737281e-07 -2.8986136e-08 -0.0065678997 0 1481000 -0.0065678997 -0.0065678997 8.8661563e-09 1.8122925e-07 -1.2591704e-07 -2.8713733e-08 -0.0065678997 0 1481100 -0.0065678997 -0.0065678997 8.7404459e-09 1.7916244e-07 -1.2449388e-07 -2.8447218e-08 -0.0065678997 0 1481200 -0.0065678997 -0.0065678997 8.6175855e-09 1.7714166e-07 -1.2310244e-07 -2.8186463e-08 -0.0065678997 0 1481300 -0.0065678998 -0.0065678998 8.4975144e-09 1.7516561e-07 -1.217418e-07 -2.7931272e-08 -0.0065678998 0 1481400 -0.0065678998 -0.0065678998 8.3801461e-09 1.7323309e-07 -1.2041113e-07 -2.7681516e-08 -0.0065678998 0 1481500 -0.0065678998 -0.0065678998 8.2654224e-09 1.7134286e-07 -1.1910957e-07 -2.7437016e-08 -0.0065678998 0 1481600 -0.0065678998 -0.0065678998 8.1532623e-09 1.6949377e-07 -1.1783634e-07 -2.7197643e-08 -0.0065678998 0 1481700 -0.0065678999 -0.0065678999 8.0435838e-09 1.6768466e-07 -1.1659065e-07 -2.6963257e-08 -0.0065678999 0 1481800 -0.0065678999 -0.0065678999 7.9363474e-09 1.6591446e-07 -1.1537173e-07 -2.6733694e-08 -0.0065678999 0 1481900 -0.0065678999 -0.0065678999 7.8314594e-09 1.641821e-07 -1.1417887e-07 -2.6508855e-08 -0.0065678999 0 1482000 -0.0065679 -0.0065679 7.7288778e-09 1.6248653e-07 -1.1301132e-07 -2.6288581e-08 -0.0065679 0 1482100 -0.0065679 -0.0065679 7.628519e-09 1.6082677e-07 -1.1186844e-07 -2.6072769e-08 -0.0065679 0 1482200 -0.0065679 -0.0065679 7.5303367e-09 1.5920183e-07 -1.1074953e-07 -2.5861289e-08 -0.0065679 0 1482300 -0.0065679 -0.0065679 7.4342819e-09 1.5761079e-07 -1.0965393e-07 -2.5654014e-08 -0.0065679 0 1482400 -0.0065679001 -0.0065679001 7.3402685e-09 1.5605272e-07 -1.0858105e-07 -2.5450861e-08 -0.0065679001 0 1482500 -0.0065679001 -0.0065679001 7.248276e-09 1.5452675e-07 -1.0753025e-07 -2.5251671e-08 -0.0065679001 0 1482600 -0.0065679001 -0.0065679001 7.158229e-09 1.5303201e-07 -1.0650095e-07 -2.5056373e-08 -0.0065679001 0 1482700 -0.0065679001 -0.0065679001 7.0700892e-09 1.5156768e-07 -1.0549257e-07 -2.4864844e-08 -0.0065679001 0 1482800 -0.0065679002 -0.0065679002 6.9837892e-09 1.5013293e-07 -1.0450455e-07 -2.4677009e-08 -0.0065679002 0 1482895 -0.0065679002 -0.0065679002 6.9034797e-09 1.4879663e-07 -1.0358431e-07 -2.4501877e-08 -0.0065679002 0 Loop time of 42.9692 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656789678076 -0.00656790017997 -0.00656790018023 Force two-norm initial, final = 2.55673e-06 5.0374e-07 Force max component initial, final = 2.03993e-06 8.40585e-08 Final line search alpha, max atom move = 1 8.40585e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.939 | 37.939 | 37.939 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2538 | 1.2538 | 1.2538 | 0.0 | 2.92 Output | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.10 Modify | 0.01092 | 0.01092 | 0.01092 | 0.0 | 0.03 Other | | 3.721 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482895 -0.0065677243 -0.0065677243 0.00024250704 -0.00032422165 0.00033515231 0.00071659044 -0.0065677243 0 1482900 -0.0065677243 -0.0065677243 0.00011772062 -0.00028755878 0.00020101949 0.00043970114 -0.0065677243 0 1483000 -0.0065677244 -0.0065677244 4.0070915e-08 -2.4478437e-08 1.3214171e-07 1.2549472e-08 -0.0065677244 0 1483100 -0.0065677244 -0.0065677244 3.9785285e-08 6.8980625e-07 -4.7479739e-07 -9.5653004e-08 -0.0065677244 0 1483200 -0.0065677245 -0.0065677245 3.8837825e-08 6.751942e-07 -4.6538219e-07 -9.3298533e-08 -0.0065677245 0 1483300 -0.0065677245 -0.0065677245 3.7913367e-08 6.5914855e-07 -4.5431051e-07 -9.1097937e-08 -0.0065677245 0 1483400 -0.0065677246 -0.0065677246 3.7013739e-08 6.4358573e-07 -4.4357207e-07 -8.8972438e-08 -0.0065677246 0 1483500 -0.0065677246 -0.0065677246 3.6138352e-08 6.2849532e-07 -4.3316162e-07 -8.6918648e-08 -0.0065677246 0 1483600 -0.0065677247 -0.0065677247 3.5286611e-08 6.1386183e-07 -4.2306828e-07 -8.4933711e-08 -0.0065677247 0 1483700 -0.0065677247 -0.0065677247 3.4457924e-08 5.9967026e-07 -4.1328154e-07 -8.3014953e-08 -0.0065677247 0 1483800 -0.0065677248 -0.0065677248 3.3651708e-08 5.8590617e-07 -4.0379126e-07 -8.1159786e-08 -0.0065677248 0 1483900 -0.0065677248 -0.0065677248 3.2867389e-08 5.7255555e-07 -3.9458765e-07 -7.9365734e-08 -0.0065677248 0 1484000 -0.0065677248 -0.0065677248 3.2104407e-08 5.5960494e-07 -3.8566126e-07 -7.7630459e-08 -0.0065677248 0 1484100 -0.0065677249 -0.0065677249 3.1362208e-08 5.4704128e-07 -3.7700297e-07 -7.5951688e-08 -0.0065677249 0 1484200 -0.0065677249 -0.0065677249 3.0640244e-08 5.3485199e-07 -3.6860397e-07 -7.4327282e-08 -0.0065677249 0 1484300 -0.006567725 -0.006567725 2.9937986e-08 5.2302489e-07 -3.6045576e-07 -7.2755171e-08 -0.006567725 0 1484400 -0.006567725 -0.006567725 2.9254907e-08 5.1154824e-07 -3.5255013e-07 -7.1233388e-08 -0.006567725 0 1484500 -0.0065677251 -0.0065677251 2.8590484e-08 5.0041068e-07 -3.4487918e-07 -6.9760046e-08 -0.0065677251 0 1484600 -0.0065677251 -0.0065677251 2.7944228e-08 4.8960126e-07 -3.3743522e-07 -6.8333357e-08 -0.0065677251 0 1484700 -0.0065677251 -0.0065677251 2.7315639e-08 4.7910937e-07 -3.3021088e-07 -6.6951568e-08 -0.0065677251 0 1484800 -0.0065677252 -0.0065677252 2.6704235e-08 4.6892478e-07 -3.2319903e-07 -6.5613037e-08 -0.0065677252 0 1484900 -0.0065677252 -0.0065677252 2.6109542e-08 4.5903757e-07 -3.1639278e-07 -6.4316172e-08 -0.0065677252 0 1485000 -0.0065677252 -0.0065677252 2.5531101e-08 4.4943822e-07 -3.0978547e-07 -6.3059455e-08 -0.0065677252 0 1485100 -0.0065677253 -0.0065677253 2.496846e-08 4.4011747e-07 -3.0337066e-07 -6.1841425e-08 -0.0065677253 0 1485200 -0.0065677253 -0.0065677253 2.4421188e-08 4.3106642e-07 -2.9714216e-07 -6.0660701e-08 -0.0065677253 0 1485300 -0.0065677253 -0.0065677253 2.3888849e-08 4.2227643e-07 -2.9109397e-07 -5.9515917e-08 -0.0065677253 0 1485400 -0.0065677254 -0.0065677254 2.3371026e-08 4.1373917e-07 -2.8522028e-07 -5.8405812e-08 -0.0065677254 0 1485500 -0.0065677254 -0.0065677254 2.2867303e-08 4.0544658e-07 -2.7951552e-07 -5.7329143e-08 -0.0065677254 0 1485600 -0.0065677255 -0.0065677255 2.2377299e-08 3.9739088e-07 -2.7397427e-07 -5.6284719e-08 -0.0065677255 0 1485700 -0.0065677255 -0.0065677255 2.190061e-08 3.8956455e-07 -2.685913e-07 -5.5271414e-08 -0.0065677255 0 1485800 -0.0065677255 -0.0065677255 2.1436866e-08 3.819603e-07 -2.6336157e-07 -5.428813e-08 -0.0065677255 0 1485900 -0.0065677256 -0.0065677256 2.0985692e-08 3.7457112e-07 -2.5828021e-07 -5.3333833e-08 -0.0065677256 0 1486000 -0.0065677256 -0.0065677256 2.0546735e-08 3.6739021e-07 -2.5334251e-07 -5.2407501e-08 -0.0065677256 0 1486100 -0.0065677256 -0.0065677256 2.0119652e-08 3.6041101e-07 -2.4854389e-07 -5.1508169e-08 -0.0065677256 0 1486200 -0.0065677257 -0.0065677257 1.9704092e-08 3.5362717e-07 -2.4387998e-07 -5.0634916e-08 -0.0065677257 0 1486300 -0.0065677257 -0.0065677257 1.9299723e-08 3.4703253e-07 -2.3934651e-07 -4.9786853e-08 -0.0065677257 0 1486400 -0.0065677257 -0.0065677257 1.8906244e-08 3.4062119e-07 -2.3493936e-07 -4.8963091e-08 -0.0065677257 0 1486500 -0.0065677258 -0.0065677258 1.8523322e-08 3.3438739e-07 -2.3065458e-07 -4.8162836e-08 -0.0065677258 0 1486600 -0.0065677258 -0.0065677258 1.8150654e-08 3.2832558e-07 -2.2648833e-07 -4.7385282e-08 -0.0065677258 0 1486700 -0.0065677258 -0.0065677258 1.7787952e-08 3.224304e-07 -2.2243688e-07 -4.6629664e-08 -0.0065677258 0 1486800 -0.0065677258 -0.0065677258 1.7434929e-08 3.1669668e-07 -2.1849664e-07 -4.5895248e-08 -0.0065677258 0 1486900 -0.0065677259 -0.0065677259 1.7091299e-08 3.1111938e-07 -2.1466417e-07 -4.5181319e-08 -0.0065677259 0 1487000 -0.0065677259 -0.0065677259 1.6756798e-08 3.0569368e-07 -2.1093608e-07 -4.4487204e-08 -0.0065677259 0 1487100 -0.0065677259 -0.0065677259 1.6431156e-08 3.0041486e-07 -2.0730914e-07 -4.3812251e-08 -0.0065677259 0 1487200 -0.006567726 -0.006567726 1.6114124e-08 2.9527841e-07 -2.0378023e-07 -4.3155815e-08 -0.006567726 0 1487300 -0.006567726 -0.006567726 1.5805434e-08 2.9027991e-07 -2.003463e-07 -4.251731e-08 -0.006567726 0 1487400 -0.006567726 -0.006567726 1.5504876e-08 2.8541516e-07 -1.9700441e-07 -4.189612e-08 -0.006567726 0 1487500 -0.0065677261 -0.0065677261 1.5212191e-08 2.8068004e-07 -1.9375176e-07 -4.1291703e-08 -0.0065677261 0 1487600 -0.0065677261 -0.0065677261 1.4927152e-08 2.7607055e-07 -1.9058558e-07 -4.0703515e-08 -0.0065677261 0 1487700 -0.0065677261 -0.0065677261 1.4649555e-08 2.7158288e-07 -1.8750321e-07 -4.013101e-08 -0.0065677261 0 1487800 -0.0065677261 -0.0065677261 1.4379158e-08 2.6721332e-07 -1.8450213e-07 -3.9573719e-08 -0.0065677261 0 1487900 -0.0065677262 -0.0065677262 1.4115789e-08 2.6295828e-07 -1.8157981e-07 -3.9031107e-08 -0.0065677262 0 1488000 -0.0065677262 -0.0065677262 1.3859211e-08 2.5881425e-07 -1.7873387e-07 -3.8502747e-08 -0.0065677262 0 1488100 -0.0065677262 -0.0065677262 1.3609243e-08 2.5477789e-07 -1.7596199e-07 -3.7988169e-08 -0.0065677262 0 1488200 -0.0065677263 -0.0065677263 1.3365693e-08 2.5084595e-07 -1.7326193e-07 -3.7486943e-08 -0.0065677263 0 1488300 -0.0065677263 -0.0065677263 1.312838e-08 2.4701528e-07 -1.7063151e-07 -3.6998628e-08 -0.0065677263 0 1488400 -0.0065677263 -0.0065677263 1.2897108e-08 2.4328281e-07 -1.6806864e-07 -3.652285e-08 -0.0065677263 0 1488500 -0.0065677264 -0.0065677264 1.2671728e-08 2.3964561e-07 -1.6557125e-07 -3.6059176e-08 -0.0065677264 0 1488600 -0.0065677264 -0.0065677264 1.2452045e-08 2.3610083e-07 -1.6313743e-07 -3.5607272e-08 -0.0065677264 0 1488700 -0.0065677264 -0.0065677264 1.223791e-08 2.3264569e-07 -1.6076522e-07 -3.5166743e-08 -0.0065677264 0 1488800 -0.0065677264 -0.0065677264 1.2029166e-08 2.2927755e-07 -1.5845281e-07 -3.4737241e-08 -0.0065677264 0 1488900 -0.0065677265 -0.0065677265 1.1825646e-08 2.259938e-07 -1.5619843e-07 -3.4318437e-08 -0.0065677265 0 1489000 -0.0065677265 -0.0065677265 1.1627211e-08 2.2279194e-07 -1.5400031e-07 -3.3909996e-08 -0.0065677265 0 1489100 -0.0065677265 -0.0065677265 1.1433712e-08 2.1966955e-07 -1.5185682e-07 -3.3511593e-08 -0.0065677265 0 1489200 -0.0065677265 -0.0065677265 1.124501e-08 2.1662428e-07 -1.4976632e-07 -3.3122929e-08 -0.0065677265 0 1489300 -0.0065677266 -0.0065677266 1.1060963e-08 2.1365385e-07 -1.4772726e-07 -3.27437e-08 -0.0065677266 0 1489400 -0.0065677266 -0.0065677266 1.088144e-08 2.1075608e-07 -1.4573812e-07 -3.2373646e-08 -0.0065677266 0 1489500 -0.0065677266 -0.0065677266 1.0706314e-08 2.0792882e-07 -1.4379743e-07 -3.2012454e-08 -0.0065677266 0 1489600 -0.0065677267 -0.0065677267 1.0535467e-08 2.0517005e-07 -1.4190378e-07 -3.1659875e-08 -0.0065677267 0 1489700 -0.0065677267 -0.0065677267 1.0368763e-08 2.0247773e-07 -1.4005578e-07 -3.1315652e-08 -0.0065677267 0 1489800 -0.0065677267 -0.0065677267 1.020609e-08 1.9984994e-07 -1.3825213e-07 -3.0979547e-08 -0.0065677267 0 1489900 -0.0065677267 -0.0065677267 1.0047342e-08 1.9728482e-07 -1.364915e-07 -3.0651295e-08 -0.0065677267 0 1490000 -0.0065677268 -0.0065677268 9.8923906e-09 1.9478054e-07 -1.3477268e-07 -3.0330687e-08 -0.0065677268 0 1490100 -0.0065677268 -0.0065677268 9.7411516e-09 1.9233537e-07 -1.3309444e-07 -3.0017467e-08 -0.0065677268 0 1490200 -0.0065677268 -0.0065677268 9.5935066e-09 1.8994759e-07 -1.3145562e-07 -2.9711444e-08 -0.0065677268 0 1490300 -0.0065677268 -0.0065677268 9.4493543e-09 1.8761556e-07 -1.2985509e-07 -2.9412406e-08 -0.0065677268 0 1490400 -0.0065677269 -0.0065677269 9.3086047e-09 1.8533769e-07 -1.2829174e-07 -2.9120127e-08 -0.0065677269 0 1490500 -0.0065677269 -0.0065677269 9.1711514e-09 1.8311243e-07 -1.2676453e-07 -2.8834447e-08 -0.0065677269 0 1490600 -0.0065677269 -0.0065677269 9.0369138e-09 1.8093828e-07 -1.252724e-07 -2.8555138e-08 -0.0065677269 0 1490700 -0.006567727 -0.006567727 8.9057929e-09 1.7881379e-07 -1.2381437e-07 -2.8282042e-08 -0.006567727 0 1490800 -0.006567727 -0.006567727 8.7777131e-09 1.7673758e-07 -1.2238948e-07 -2.8014967e-08 -0.006567727 0 1490900 -0.006567727 -0.006567727 8.6525832e-09 1.7470826e-07 -1.2099677e-07 -2.7753738e-08 -0.006567727 0 1491000 -0.006567727 -0.006567727 8.5303132e-09 1.7272452e-07 -1.1963538e-07 -2.74982e-08 -0.006567727 0 1491100 -0.0065677271 -0.0065677271 8.410843e-09 1.707851e-07 -1.1830439e-07 -2.7248183e-08 -0.0065677271 0 1491200 -0.0065677271 -0.0065677271 8.2940847e-09 1.6888874e-07 -1.1700296e-07 -2.700353e-08 -0.0065677271 0 1491300 -0.0065677271 -0.0065677271 8.1799653e-09 1.6703425e-07 -1.1573026e-07 -2.6764099e-08 -0.0065677271 0 1491400 -0.0065677271 -0.0065677271 8.0684017e-09 1.6522046e-07 -1.1448549e-07 -2.6529757e-08 -0.0065677271 0 1491500 -0.0065677272 -0.0065677272 7.9593508e-09 1.6344624e-07 -1.1326789e-07 -2.6300299e-08 -0.0065677272 0 1491600 -0.0065677272 -0.0065677272 7.8527147e-09 1.6171051e-07 -1.1207671e-07 -2.607566e-08 -0.0065677272 0 1491700 -0.0065677272 -0.0065677272 7.7484455e-09 1.6001221e-07 -1.109112e-07 -2.585567e-08 -0.0065677272 0 1491800 -0.0065677272 -0.0065677272 7.6464809e-09 1.5835032e-07 -1.0977067e-07 -2.5640209e-08 -0.0065677272 0 1491900 -0.0065677273 -0.0065677273 7.5467421e-09 1.5672383e-07 -1.0865445e-07 -2.5429158e-08 -0.0065677273 0 1492000 -0.0065677273 -0.0065677273 7.449179e-09 1.5513176e-07 -1.0756184e-07 -2.5222385e-08 -0.0065677273 0 1492100 -0.0065677273 -0.0065677273 7.3537383e-09 1.5357321e-07 -1.0649222e-07 -2.5019774e-08 -0.0065677273 0 1492200 -0.0065677273 -0.0065677273 7.2603522e-09 1.5204726e-07 -1.0544498e-07 -2.4821224e-08 -0.0065677273 0 1492300 -0.0065677274 -0.0065677274 7.1689768e-09 1.5055303e-07 -1.0441949e-07 -2.462661e-08 -0.0065677274 0 1492400 -0.0065677274 -0.0065677274 7.0795489e-09 1.4908966e-07 -1.0341517e-07 -2.4435838e-08 -0.0065677274 0 1492500 -0.0065677274 -0.0065677274 6.9920271e-09 1.4765633e-07 -1.0243147e-07 -2.4248787e-08 -0.0065677274 0 1492600 -0.0065677274 -0.0065677274 6.9063527e-09 1.4625225e-07 -1.0146781e-07 -2.4065375e-08 -0.0065677274 0 1492700 -0.0065677275 -0.0065677275 6.8224734e-09 1.4487661e-07 -1.0052368e-07 -2.3885503e-08 -0.0065677275 0 1492800 -0.0065677275 -0.0065677275 6.7403527e-09 1.4352868e-07 -9.9598553e-08 -2.3709071e-08 -0.0065677275 0 1492895 -0.0065677275 -0.0065677275 6.663918e-09 1.4227315e-07 -9.8736827e-08 -2.3544566e-08 -0.0065677275 0 Loop time of 43.0633 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065677242994 -0.00656772750538 -0.00656772750563 Force two-norm initial, final = 2.37141e-06 4.94443e-07 Force max component initial, final = 1.89138e-06 8.13044e-08 Final line search alpha, max atom move = 1 8.13044e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.416 | 38.416 | 38.416 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2008 | 1.2008 | 1.2008 | 0.0 | 2.79 Output | 0.0033844 | 0.0033844 | 0.0033844 | 0.0 | 0.01 Modify | 0.031386 | 0.031386 | 0.031386 | 0.0 | 0.07 Other | | 3.412 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492895 -0.0065675659 -0.0065675659 0.00022310444 -0.0002954892 0.0003058775 0.000658925 -0.0065675659 0 1492900 -0.0065675659 -0.0065675659 0.00010830634 -0.00026245815 0.00018308605 0.00040429112 -0.0065675659 0 1493000 -0.0065675659 -0.0065675659 3.7838298e-08 -8.262106e-09 1.1138452e-07 1.0392475e-08 -0.0065675659 0 1493100 -0.006567566 -0.006567566 3.7555716e-08 6.4286309e-07 -4.4113977e-07 -8.9056175e-08 -0.006567566 0 1493200 -0.006567566 -0.006567566 3.6660643e-08 6.2931041e-07 -4.3243239e-07 -8.6896094e-08 -0.006567566 0 1493300 -0.0065675661 -0.0065675661 3.5787656e-08 6.1445762e-07 -4.2221827e-07 -8.4876382e-08 -0.0065675661 0 1493400 -0.0065675661 -0.0065675661 3.4938392e-08 6.0005105e-07 -4.1231097e-07 -8.2924908e-08 -0.0065675661 0 1493500 -0.0065675662 -0.0065675662 3.4112273e-08 5.8608102e-07 -4.0270559e-07 -8.1038612e-08 -0.0065675662 0 1493600 -0.0065675662 -0.0065675662 3.3308711e-08 5.7253324e-07 -3.9339216e-07 -7.9214947e-08 -0.0065675662 0 1493700 -0.0065675662 -0.0065675662 3.2527115e-08 5.5939387e-07 -3.8436102e-07 -7.7451503e-08 -0.0065675662 0 1493800 -0.0065675663 -0.0065675663 3.1766913e-08 5.4664956e-07 -3.7560286e-07 -7.5745959e-08 -0.0065675663 0 1493900 -0.0065675663 -0.0065675663 3.1027557e-08 5.3428743e-07 -3.6710868e-07 -7.4096081e-08 -0.0065675663 0 1494000 -0.0065675664 -0.0065675664 3.0308484e-08 5.2229501e-07 -3.5886979e-07 -7.249977e-08 -0.0065675664 0 1494100 -0.0065675664 -0.0065675664 2.9609148e-08 5.1066027e-07 -3.5087783e-07 -7.0954997e-08 -0.0065675664 0 1494200 -0.0065675664 -0.0065675664 2.8929033e-08 4.9937159e-07 -3.4312469e-07 -6.9459797e-08 -0.0065675664 0 1494300 -0.0065675665 -0.0065675665 2.826761e-08 4.8841774e-07 -3.3560256e-07 -6.8012349e-08 -0.0065675665 0 1494400 -0.0065675665 -0.0065675665 2.7624372e-08 4.7778785e-07 -3.2830389e-07 -6.6610849e-08 -0.0065675665 0 1494500 -0.0065675665 -0.0065675665 2.6998826e-08 4.6747148e-07 -3.212214e-07 -6.5253607e-08 -0.0065675665 0 1494600 -0.0065675666 -0.0065675666 2.6390482e-08 4.5745849e-07 -3.1434806e-07 -6.3938982e-08 -0.0065675666 0 1494700 -0.0065675666 -0.0065675666 2.579886e-08 4.4773907e-07 -3.0767707e-07 -6.2665421e-08 -0.0065675666 0 1494800 -0.0065675666 -0.0065675666 2.5223501e-08 4.3830379e-07 -3.0120187e-07 -6.1431425e-08 -0.0065675666 0 1494900 -0.0065675667 -0.0065675667 2.4663948e-08 4.2914353e-07 -2.9491612e-07 -6.0235559e-08 -0.0065675667 0 1495000 -0.0065675667 -0.0065675667 2.4119759e-08 4.2024943e-07 -2.8881371e-07 -5.907644e-08 -0.0065675667 0 1495100 -0.0065675667 -0.0065675667 2.3590505e-08 4.11613e-07 -2.8288873e-07 -5.7952754e-08 -0.0065675667 0 1495200 -0.0065675668 -0.0065675668 2.3075758e-08 4.0322595e-07 -2.7713545e-07 -5.6863234e-08 -0.0065675668 0 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-0.0065675683 0 1500800 -0.0065675684 -0.0065675684 8.3720067e-09 1.6723989e-07 -1.1548713e-07 -2.6636734e-08 -0.0065675684 0 1500900 -0.0065675684 -0.0065675684 8.2542514e-09 1.6535242e-07 -1.1419575e-07 -2.6393922e-08 -0.0065675684 0 1501000 -0.0065675684 -0.0065675684 8.1391871e-09 1.6350721e-07 -1.1293328e-07 -2.6156376e-08 -0.0065675684 0 1501100 -0.0065675684 -0.0065675684 8.0267418e-09 1.6170308e-07 -1.1169891e-07 -2.5923943e-08 -0.0065675684 0 1501200 -0.0065675685 -0.0065675685 7.916839e-09 1.5993887e-07 -1.1049187e-07 -2.569648e-08 -0.0065675685 0 1501300 -0.0065675685 -0.0065675685 7.809414e-09 1.5821348e-07 -1.0931138e-07 -2.5473855e-08 -0.0065675685 0 1501400 -0.0065675685 -0.0065675685 7.704396e-09 1.5652583e-07 -1.0815673e-07 -2.5255917e-08 -0.0065675685 0 1501500 -0.0065675685 -0.0065675685 7.6017164e-09 1.5487489e-07 -1.0702718e-07 -2.504256e-08 -0.0065675685 0 1501600 -0.0065675686 -0.0065675686 7.5013154e-09 1.5325962e-07 -1.0592205e-07 -2.4833631e-08 -0.0065675686 0 1501700 -0.0065675686 -0.0065675686 7.40313e-09 1.5167906e-07 -1.0484066e-07 -2.4629006e-08 -0.0065675686 0 1501800 -0.0065675686 -0.0065675686 7.3071029e-09 1.5013226e-07 -1.0378236e-07 -2.4428587e-08 -0.0065675686 0 1501900 -0.0065675686 -0.0065675686 7.2131663e-09 1.4861828e-07 -1.0274654e-07 -2.4232242e-08 -0.0065675686 0 1502000 -0.0065675686 -0.0065675686 7.1212791e-09 1.4713625e-07 -1.0173255e-07 -2.4039868e-08 -0.0065675686 0 1502100 -0.0065675687 -0.0065675687 7.0313702e-09 1.4568529e-07 -1.0073982e-07 -2.385136e-08 -0.0065675687 0 1502200 -0.0065675687 -0.0065675687 6.943405e-09 1.4426457e-07 -9.9767766e-08 -2.3666593e-08 -0.0065675687 0 1502300 -0.0065675687 -0.0065675687 6.8573119e-09 1.4287327e-07 -9.8815843e-08 -2.3485495e-08 -0.0065675687 0 1502400 -0.0065675687 -0.0065675687 6.7730527e-09 1.4151059e-07 -9.7883492e-08 -2.3307943e-08 -0.0065675687 0 1502500 -0.0065675688 -0.0065675688 6.6905748e-09 1.4017579e-07 -9.6970203e-08 -2.313386e-08 -0.0065675688 0 1502600 -0.0065675688 -0.0065675688 6.6098302e-09 1.388681e-07 -9.6075471e-08 -2.296314e-08 -0.0065675688 0 1502700 -0.0065675688 -0.0065675688 6.5307807e-09 1.3758681e-07 -9.5198781e-08 -2.2795689e-08 -0.0065675688 0 1502800 -0.0065675688 -0.0065675688 6.4533701e-09 1.3633122e-07 -9.4339673e-08 -2.263144e-08 -0.0065675688 0 1502895 -0.0065675689 -0.0065675689 6.3813197e-09 1.351616e-07 -9.3539371e-08 -2.2478273e-08 -0.0065675689 0 Loop time of 43.0712 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656756585309 -0.00656756886044 -0.00656756886067 Force two-norm initial, final = 2.18318e-06 4.83997e-07 Force max component initial, final = 1.7392e-06 7.83417e-08 Final line search alpha, max atom move = 1 7.83417e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.249 | 38.249 | 38.249 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3148 | 1.3148 | 1.3148 | 0.0 | 3.05 Output | 0.04019 | 0.04019 | 0.04019 | 0.0 | 0.09 Modify | 0.08427 | 0.08427 | 0.08427 | 0.0 | 0.20 Other | | 3.383 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502895 -0.0065674217 -0.0065674217 0.00020328197 -0.00026678963 0.00027659441 0.00060004113 -0.0065674217 0 1502900 -0.0065674217 -0.0065674217 9.8687311e-05 -0.00023730827 0.00016523305 0.00036813716 -0.0065674217 0 1503000 -0.0065674218 -0.0065674218 3.5342741e-08 5.3225766e-09 9.2287676e-08 8.4179703e-09 -0.0065674218 0 1503100 -0.0065674218 -0.0065674218 3.5067781e-08 5.9341119e-07 -4.0608335e-07 -8.2124493e-08 -0.0065674218 0 1503200 -0.0065674219 -0.0065674219 3.423205e-08 5.8097546e-07 -3.9811483e-07 -8.0164487e-08 -0.0065674219 0 1503300 -0.0065674219 -0.0065674219 3.341724e-08 5.6737101e-07 -3.8878817e-07 -7.8331127e-08 -0.0065674219 0 1503400 -0.0065674219 -0.0065674219 3.2624828e-08 5.5417458e-07 -3.7974104e-07 -7.6559062e-08 -0.0065674219 0 1503500 -0.006567422 -0.006567422 3.1854242e-08 5.4137726e-07 -3.7096897e-07 -7.484556e-08 -0.006567422 0 1503600 -0.006567422 -0.006567422 3.1104887e-08 5.2896597e-07 -3.6246291e-07 -7.3188405e-08 -0.006567422 0 1503700 -0.006567422 -0.006567422 3.0376216e-08 5.1692812e-07 -3.5421405e-07 -7.1585425e-08 -0.006567422 0 1503800 -0.0065674221 -0.0065674221 2.9667675e-08 5.0525154e-07 -3.4621395e-07 -7.0034566e-08 -0.0065674221 0 1503900 -0.0065674221 -0.0065674221 2.8978711e-08 4.9392441e-07 -3.3845441e-07 -6.8533864e-08 -0.0065674221 0 1504000 -0.0065674222 -0.0065674222 2.8308798e-08 4.8293537e-07 -3.3092756e-07 -6.7081416e-08 -0.0065674222 0 1504100 -0.0065674222 -0.0065674222 2.7657422e-08 4.7227345e-07 -3.2362575e-07 -6.5675431e-08 -0.0065674222 0 1504200 -0.0065674222 -0.0065674222 2.702406e-08 4.6192801e-07 -3.1654165e-07 -6.4314186e-08 -0.0065674222 0 1504300 -0.0065674223 -0.0065674223 2.6408233e-08 4.5188884e-07 -3.0966813e-07 -6.2996017e-08 -0.0065674223 0 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6.2699912e-09 1.3091957e-07 -9.0350827e-08 -2.1758772e-08 -0.0065674244 0 1512700 -0.0065674245 -0.0065674245 6.1962843e-09 1.2973779e-07 -8.954447e-08 -2.1604464e-08 -0.0065674245 0 1512800 -0.0065674245 -0.0065674245 6.1241055e-09 1.285796e-07 -8.8754213e-08 -2.1453072e-08 -0.0065674245 0 1512895 -0.0065674245 -0.0065674245 6.0569104e-09 1.2750061e-07 -8.8017983e-08 -2.1311893e-08 -0.0065674245 0 Loop time of 42.9957 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656742170197 -0.00656742450736 -0.00656742450758 Force two-norm initial, final = 1.9925e-06 4.72458e-07 Force max component initial, final = 1.5838e-06 7.51819e-08 Final line search alpha, max atom move = 1 7.51819e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.507 | 38.507 | 38.507 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0823 | 1.0823 | 1.0823 | 0.0 | 2.52 Output | 0.040236 | 0.040236 | 0.040236 | 0.0 | 0.09 Modify | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.07 Other | | 3.335 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512895 -0.0065672921 -0.0065672921 0.00018308964 -0.00023813057 0.00024731522 0.00054008427 -0.0065672921 0 1512900 -0.0065672921 -0.0065672921 8.8887831e-05 -0.0002121238 0.00014745925 0.00033132804 -0.0065672921 0 1513000 -0.0065672921 -0.0065672921 3.2599744e-08 1.6517054e-08 7.4689041e-08 6.5931373e-09 -0.0065672921 0 1513100 -0.0065672922 -0.0065672922 3.2336805e-08 5.4170374e-07 -3.6978633e-07 -7.4907001e-08 -0.0065672922 0 1513200 -0.0065672922 -0.0065672922 3.1566989e-08 5.3043581e-07 -3.6258351e-07 -7.3151333e-08 -0.0065672922 0 1513300 -0.0065672922 -0.0065672922 3.0816692e-08 5.1812869e-07 -3.5417014e-07 -7.1508474e-08 -0.0065672922 0 1513400 -0.0065672923 -0.0065672923 3.0087233e-08 5.0618994e-07 -3.4600831e-07 -6.9919938e-08 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1522600 -0.0065672946 -0.0065672946 5.8883684e-09 1.2244765e-07 -8.4320667e-08 -2.0461882e-08 -0.0065672946 0 1522700 -0.0065672946 -0.0065672946 5.8205046e-09 1.2137004e-07 -8.3587226e-08 -2.03213e-08 -0.0065672946 0 1522800 -0.0065672947 -0.0065672947 5.7540322e-09 1.2031383e-07 -8.2868354e-08 -2.0183378e-08 -0.0065672947 0 1522895 -0.0065672947 -0.0065672947 5.6921508e-09 1.1932973e-07 -8.2198549e-08 -2.005473e-08 -0.0065672947 0 Loop time of 43.1032 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656729207417 -0.00656729467632 -0.00656729467653 Force two-norm initial, final = 1.79986e-06 4.59888e-07 Force max component initial, final = 1.42557e-06 7.18363e-08 Final line search alpha, max atom move = 1 7.18363e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85463 | 0.85463 | 0.85463 | 0.0 | 1.98 Output | 0.0034201 | 0.0034201 | 0.0034201 | 0.0 | 0.01 Modify | 0.092569 | 0.092569 | 0.092569 | 0.0 | 0.21 Other | | 3.536 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522895 -0.0065671772 -0.0065671772 0.00016257559 -0.00020951807 0.00021805038 0.00047919445 -0.0065671772 0 1522900 -0.0065671772 -0.0065671772 7.8931317e-05 -0.00018691778 0.00012976253 0.00029394919 -0.0065671772 0 1523000 -0.0065671772 -0.0065671772 2.9626085e-08 2.5566722e-08 5.8427109e-08 4.8844253e-09 -0.0065671772 0 1523100 -0.0065671773 -0.0065671773 2.9379367e-08 4.8799376e-07 -3.3240296e-07 -6.7452693e-08 -0.0065671773 0 1523200 -0.0065671773 -0.0065671773 2.8681593e-08 4.7793778e-07 -3.2598871e-07 -6.5904299e-08 -0.0065671773 0 1523300 -0.0065671773 -0.0065671773 2.8001732e-08 4.6697049e-07 -3.1851049e-07 -6.4454801e-08 -0.0065671773 0 1523400 -0.0065671773 -0.0065671773 2.7340926e-08 4.5633073e-07 -3.1125527e-07 -6.3052685e-08 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-0.0065671791 0 1530800 -0.0065671791 -0.0065671791 6.8347233e-09 1.3488666e-07 -9.2538714e-08 -2.1843774e-08 -0.0065671791 0 1530900 -0.0065671792 -0.0065671792 6.7435292e-09 1.3346705e-07 -9.1574681e-08 -2.166178e-08 -0.0065671792 0 1531000 -0.0065671792 -0.0065671792 6.6543914e-09 1.3207879e-07 -9.0631949e-08 -2.1483669e-08 -0.0065671792 0 1531100 -0.0065671792 -0.0065671792 6.5672638e-09 1.3072103e-07 -8.9709913e-08 -2.1309324e-08 -0.0065671792 0 1531200 -0.0065671792 -0.0065671792 6.4820786e-09 1.293929e-07 -8.8808018e-08 -2.1138646e-08 -0.0065671792 0 1531300 -0.0065671792 -0.0065671792 6.39878e-09 1.2809358e-07 -8.7925703e-08 -2.0971539e-08 -0.0065671792 0 1531400 -0.0065671793 -0.0065671793 6.3173285e-09 1.2682229e-07 -8.7062406e-08 -2.0807897e-08 -0.0065671793 0 1531500 -0.0065671793 -0.0065671793 6.2376642e-09 1.2557825e-07 -8.6217626e-08 -2.0647628e-08 -0.0065671793 0 1531600 -0.0065671793 -0.0065671793 6.1597555e-09 1.2436072e-07 -8.5390826e-08 -2.0490624e-08 -0.0065671793 0 1531700 -0.0065671793 -0.0065671793 6.083528e-09 1.2316896e-07 -8.4581548e-08 -2.0336827e-08 -0.0065671793 0 1531800 -0.0065671793 -0.0065671793 6.0089672e-09 1.2200229e-07 -8.3789288e-08 -2.01861e-08 -0.0065671793 0 1531900 -0.0065671794 -0.0065671794 5.9359926e-09 1.2086001e-07 -8.3013612e-08 -2.0038419e-08 -0.0065671794 0 1532000 -0.0065671794 -0.0065671794 5.8645904e-09 1.1974146e-07 -8.2254039e-08 -1.9893652e-08 -0.0065671794 0 1532100 -0.0065671794 -0.0065671794 5.7947035e-09 1.1864602e-07 -8.1510153e-08 -1.9751755e-08 -0.0065671794 0 1532200 -0.0065671794 -0.0065671794 5.7263027e-09 1.1757305e-07 -8.0781522e-08 -1.9612622e-08 -0.0065671794 0 1532300 -0.0065671794 -0.0065671794 5.65934e-09 1.1652196e-07 -8.0067741e-08 -1.9476199e-08 -0.0065671794 0 1532400 -0.0065671795 -0.0065671795 5.5937809e-09 1.1549215e-07 -7.9368415e-08 -1.9342394e-08 -0.0065671795 0 1532500 -0.0065671795 -0.0065671795 5.5295879e-09 1.1448308e-07 -7.8683159e-08 -1.9211155e-08 -0.0065671795 0 1532600 -0.0065671795 -0.0065671795 5.4667238e-09 1.1349418e-07 -7.8011597e-08 -1.9082413e-08 -0.0065671795 0 1532700 -0.0065671795 -0.0065671795 5.4051517e-09 1.1252492e-07 -7.7353365e-08 -1.8956097e-08 -0.0065671795 0 1532800 -0.0065671795 -0.0065671795 5.3448387e-09 1.1157477e-07 -7.6708108e-08 -1.8832146e-08 -0.0065671795 0 1532895 -0.0065671796 -0.0065671796 5.2886815e-09 1.1068939e-07 -7.6106839e-08 -1.8716511e-08 -0.0065671796 0 Loop time of 43.0992 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656717716745 -0.00656717956711 -0.00656717956731 Force two-norm initial, final = 1.60583e-06 4.4635e-07 Force max component initial, final = 1.26486e-06 6.83158e-08 Final line search alpha, max atom move = 1 6.83158e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.517 | 38.517 | 38.517 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0303 | 1.0303 | 1.0303 | 0.0 | 2.39 Output | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.06 Modify | 0.027259 | 0.027259 | 0.027259 | 0.0 | 0.06 Other | | 3.501 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532895 -0.0065670772 -0.0065670772 0.00014178628 -0.00018095671 0.00018880884 0.0004175067 -0.0065670772 0 1532900 -0.0065670772 -0.0065670772 6.8840371e-05 -0.00016170185 0.00011213997 0.00025608299 -0.0065670772 0 1533000 -0.0065670772 -0.0065670772 2.6439702e-08 3.2719835e-08 4.3341335e-08 3.2579351e-09 -0.0065670772 0 1533100 -0.0065670772 -0.0065670772 2.6213157e-08 4.3253331e-07 -2.9408354e-07 -5.9810298e-08 -0.0065670772 0 1533200 -0.0065670773 -0.0065670773 2.5593097e-08 4.237269e-07 -2.8847682e-07 -5.8470791e-08 -0.0065670773 0 1533300 -0.0065670773 -0.0065670773 2.4989131e-08 4.1413553e-07 -2.8195186e-07 -5.7216276e-08 -0.0065670773 0 1533400 -0.0065670773 -0.0065670773 2.4402255e-08 4.048299e-07 -2.7562086e-07 -5.6002275e-08 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-2.0230189e-08 -0.0065670789 0 1540800 -0.006567079 -0.006567079 6.2240648e-09 1.2299143e-07 -8.4252841e-08 -2.0066391e-08 -0.006567079 0 1540900 -0.006567079 -0.006567079 6.1430256e-09 1.2173941e-07 -8.340425e-08 -1.9906085e-08 -0.006567079 0 1541000 -0.006567079 -0.006567079 6.063803e-09 1.2051488e-07 -8.2574301e-08 -1.9749168e-08 -0.006567079 0 1541100 -0.006567079 -0.006567079 5.986349e-09 1.1931705e-07 -8.1762453e-08 -1.9595549e-08 -0.006567079 0 1541200 -0.006567079 -0.006567079 5.9106084e-09 1.1814518e-07 -8.0968224e-08 -1.9445134e-08 -0.006567079 0 1541300 -0.006567079 -0.006567079 5.8365543e-09 1.1699859e-07 -8.0191093e-08 -1.9297829e-08 -0.006567079 0 1541400 -0.0065670791 -0.0065670791 5.7641192e-09 1.1587654e-07 -7.9430625e-08 -1.9153562e-08 -0.0065670791 0 1541500 -0.0065670791 -0.0065670791 5.6932731e-09 1.1477839e-07 -7.8686333e-08 -1.9012234e-08 -0.0065670791 0 1541600 -0.0065670791 -0.0065670791 5.6239577e-09 1.1370346e-07 -7.79578e-08 -1.8873786e-08 -0.0065670791 0 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-0.0065670793 -0.0065670793 5.0070272e-09 1.0410171e-07 -7.1450006e-08 -1.7630622e-08 -0.0065670793 0 1542700 -0.0065670793 -0.0065670793 4.952169e-09 1.0324448e-07 -7.0868977e-08 -1.7518995e-08 -0.0065670793 0 1542800 -0.0065670793 -0.0065670793 4.8984268e-09 1.0240403e-07 -7.0299323e-08 -1.740943e-08 -0.0065670793 0 1542895 -0.0065670794 -0.0065670794 4.8483778e-09 1.0162075e-07 -6.9768401e-08 -1.7307212e-08 -0.0065670794 0 Loop time of 43.0554 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656707715068 -0.00656707935061 -0.00656707935079 Force two-norm initial, final = 1.41105e-06 4.31913e-07 Force max component initial, final = 1.10205e-06 6.46311e-08 Final line search alpha, max atom move = 1 6.46311e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.891 | 38.891 | 38.891 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0092 | 1.0092 | 1.0092 | 0.0 | 2.34 Output | 0.0034766 | 0.0034766 | 0.0034766 | 0.0 | 0.01 Modify | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.23 Other | | 3.051 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542895 -0.0065669922 -0.0065669922 0.00012076664 -0.00015244979 0.00015959816 0.00035515156 -0.0065669922 0 1542900 -0.0065669922 -0.0065669922 5.8636858e-05 -0.00013648638 9.4587908e-05 0.00021780905 -0.0065669922 0 1543000 -0.0065669922 -0.0065669922 2.3059514e-08 3.82264e-08 2.9272451e-08 1.6796914e-09 -0.0065669922 0 1543100 -0.0065669922 -0.0065669922 2.2856842e-08 3.7557314e-07 -2.5497455e-07 -5.2028063e-08 -0.0065669922 0 1543200 -0.0065669923 -0.0065669923 2.2319679e-08 3.6804738e-07 -2.5019054e-07 -5.0897803e-08 -0.0065669923 0 1543300 -0.0065669923 -0.0065669923 2.1796619e-08 3.5986178e-07 -2.4463325e-07 -4.9838674e-08 -0.0065669923 0 1543400 -0.0065669923 -0.0065669923 2.1288456e-08 3.5191928e-07 -2.3924058e-07 -4.8813329e-08 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-0.0065669941 0 1552600 -0.0065669941 -0.0065669941 4.5114463e-09 9.4313376e-08 -6.4662068e-08 -1.6116969e-08 -0.0065669941 0 1552700 -0.0065669941 -0.0065669941 4.4636766e-09 9.3571383e-08 -6.4159965e-08 -1.6020388e-08 -0.0065669941 0 1552800 -0.0065669942 -0.0065669942 4.416886e-09 9.2843773e-08 -6.3667569e-08 -1.5925547e-08 -0.0065669942 0 1552895 -0.0065669942 -0.0065669942 4.3732948e-09 9.2165508e-08 -6.3208574e-08 -1.5837049e-08 -0.0065669942 0 Loop time of 43.0615 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656699216523 -0.0065669941701 -0.00656699417027 Force two-norm initial, final = 1.21641e-06 4.16652e-07 Force max component initial, final = 9.37462e-07 6.12734e-08 Final line search alpha, max atom move = 1 6.12734e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.007 | 39.007 | 39.007 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1365 | 1.1365 | 1.1365 | 0.0 | 2.64 Output | 0.019695 | 0.019695 | 0.019695 | 0.0 | 0.05 Modify | 0.068154 | 0.068154 | 0.068154 | 0.0 | 0.16 Other | | 2.83 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552895 -0.0065669223 -0.0065669223 9.9560221e-05 -0.00012399949 0.00013042467 0.00029225548 -0.0065669223 0 1552900 -0.0065669223 -0.0065669223 4.834198e-05 -0.00011128062 7.7102088e-05 0.00017920448 -0.0065669223 0 1553000 -0.0065669224 -0.0065669224 1.9505363e-08 4.2337508e-08 1.6062646e-08 1.1593389e-10 -0.0065669224 0 1553100 -0.0065669224 -0.0065669224 1.9329938e-08 3.1736216e-07 -2.1521876e-07 -4.415359e-08 -0.0065669224 0 1553200 -0.0065669224 -0.0065669224 1.8880368e-08 3.1114177e-07 -2.11269e-07 -4.3231663e-08 -0.0065669224 0 1553300 -0.0065669224 -0.0065669224 1.8442703e-08 3.0438557e-07 -2.0669027e-07 -4.2367185e-08 -0.0065669224 0 1553400 -0.0065669224 -0.0065669224 1.8017575e-08 2.9782921e-07 -2.0224658e-07 -4.1529904e-08 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-0.0065669238 0 1560800 -0.0065669238 -0.0065669238 4.8733439e-09 9.7858451e-08 -6.6922102e-08 -1.6316317e-08 -0.0065669238 0 1560900 -0.0065669238 -0.0065669238 4.8141932e-09 9.6954676e-08 -6.6311368e-08 -1.6200728e-08 -0.0065669238 0 1561000 -0.0065669238 -0.0065669238 4.7563455e-09 9.6070343e-08 -6.5713775e-08 -1.6087531e-08 -0.0065669238 0 1561100 -0.0065669239 -0.0065669239 4.6997695e-09 9.5204919e-08 -6.5128956e-08 -1.5976654e-08 -0.0065669239 0 1561200 -0.0065669239 -0.0065669239 4.6444296e-09 9.4357857e-08 -6.4556559e-08 -1.586801e-08 -0.0065669239 0 1561300 -0.0065669239 -0.0065669239 4.5902954e-09 9.3528683e-08 -6.3996235e-08 -1.5761561e-08 -0.0065669239 0 1561400 -0.0065669239 -0.0065669239 4.5373264e-09 9.2716903e-08 -6.344767e-08 -1.5657253e-08 -0.0065669239 0 1561500 -0.0065669239 -0.0065669239 4.485496e-09 9.1922027e-08 -6.2910524e-08 -1.5555015e-08 -0.0065669239 0 1561600 -0.0065669239 -0.0065669239 4.4347706e-09 9.1143608e-08 -6.2384504e-08 -1.5454793e-08 -0.0065669239 0 1561700 -0.0065669239 -0.0065669239 4.3851224e-09 9.0381208e-08 -6.1869299e-08 -1.5356541e-08 -0.0065669239 0 1561800 -0.006566924 -0.006566924 4.3365312e-09 8.9634381e-08 -6.1364618e-08 -1.526017e-08 -0.006566924 0 1561900 -0.006566924 -0.006566924 4.288955e-09 8.890271e-08 -6.0870168e-08 -1.5165678e-08 -0.006566924 0 1562000 -0.006566924 -0.006566924 4.2423689e-09 8.8185787e-08 -6.0385698e-08 -1.5072983e-08 -0.006566924 0 1562100 -0.006566924 -0.006566924 4.1967563e-09 8.7483237e-08 -5.9910923e-08 -1.4982046e-08 -0.006566924 0 1562200 -0.006566924 -0.006566924 4.152086e-09 8.6794657e-08 -5.9445576e-08 -1.4892823e-08 -0.006566924 0 1562300 -0.006566924 -0.006566924 4.1083244e-09 8.6119688e-08 -5.8989443e-08 -1.4805272e-08 -0.006566924 0 1562400 -0.0065669241 -0.0065669241 4.0654503e-09 8.5457948e-08 -5.8542243e-08 -1.4719354e-08 -0.0065669241 0 1562500 -0.0065669241 -0.0065669241 4.0234611e-09 8.4809105e-08 -5.8103745e-08 -1.4634977e-08 -0.0065669241 0 1562600 -0.0065669241 -0.0065669241 3.9823087e-09 8.4172833e-08 -5.7673739e-08 -1.4552169e-08 -0.0065669241 0 1562700 -0.0065669241 -0.0065669241 3.9419819e-09 8.3548784e-08 -5.7251987e-08 -1.447085e-08 -0.0065669241 0 1562800 -0.0065669241 -0.0065669241 3.9024575e-09 8.2936648e-08 -5.6838279e-08 -1.4390996e-08 -0.0065669241 0 1562895 -0.0065669241 -0.0065669241 3.8656358e-09 8.2365875e-08 -5.6452523e-08 -1.4316445e-08 -0.0065669241 0 Loop time of 43.0233 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065669223261 -0.00656692414248 -0.00656692414265 Force two-norm initial, final = 1.0232e-06 4.00647e-07 Force max component initial, final = 7.71447e-07 5.83713e-08 Final line search alpha, max atom move = 1 5.83713e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.482 | 38.482 | 38.482 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0334 | 1.0334 | 1.0334 | 0.0 | 2.40 Output | 0.044167 | 0.044167 | 0.044167 | 0.0 | 0.10 Modify | 0.031374 | 0.031374 | 0.031374 | 0.0 | 0.07 Other | | 3.432 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562895 -0.0065668677 -0.0065668677 7.8209364e-05 -9.5606991e-05 0.00010129368 0.00022894141 -0.0065668677 0 1562900 -0.0065668677 -0.0065668677 3.7976355e-05 -8.6092856e-05 5.967769e-05 0.00014034423 -0.0065668677 0 1563000 -0.0065668677 -0.0065668677 1.5797829e-08 4.5304535e-08 3.5556248e-09 -1.4666726e-09 -0.0065668677 0 1563100 -0.0065668678 -0.0065668678 1.5652766e-08 2.5814735e-07 -1.7495548e-07 -3.6233565e-08 -0.0065668678 0 1563200 -0.0065668678 -0.0065668678 1.5294915e-08 2.5325071e-07 -1.7184801e-07 -3.5517953e-08 -0.0065668678 0 1563300 -0.0065668678 -0.0065668678 1.4946625e-08 2.4794145e-07 -1.682553e-07 -3.4846274e-08 -0.0065668678 0 1563400 -0.0065668678 -0.0065668678 1.4608367e-08 2.427884e-07 -1.6476794e-07 -3.4195362e-08 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1571700 -0.0065668692 -0.0065668692 3.747197e-09 7.8726669e-08 -5.3888238e-08 -1.359684e-08 -0.0065668692 0 1571800 -0.0065668692 -0.0065668692 3.7080347e-09 7.8125836e-08 -5.3482597e-08 -1.3519135e-08 -0.0065668692 0 1571900 -0.0065668692 -0.0065668692 3.6696768e-09 7.7536958e-08 -5.3085032e-08 -1.3442896e-08 -0.0065668692 0 1572000 -0.0065668692 -0.0065668692 3.6321095e-09 7.695972e-08 -5.2695319e-08 -1.3368072e-08 -0.0065668692 0 1572100 -0.0065668692 -0.0065668692 3.5953119e-09 7.6393818e-08 -5.231325e-08 -1.3294632e-08 -0.0065668692 0 1572200 -0.0065668693 -0.0065668693 3.5592663e-09 7.5838965e-08 -5.1938636e-08 -1.322253e-08 -0.0065668693 0 1572300 -0.0065668693 -0.0065668693 3.5239433e-09 7.5294839e-08 -5.1571263e-08 -1.3151745e-08 -0.0065668693 0 1572400 -0.0065668693 -0.0065668693 3.4893331e-09 7.4761188e-08 -5.1210953e-08 -1.3082236e-08 -0.0065668693 0 1572500 -0.0065668693 -0.0065668693 3.45541e-09 7.4237712e-08 -5.0857505e-08 -1.3013977e-08 -0.0065668693 0 1572600 -0.0065668693 -0.0065668693 3.4221584e-09 7.3724153e-08 -5.0510752e-08 -1.2946926e-08 -0.0065668693 0 1572700 -0.0065668693 -0.0065668693 3.3895602e-09 7.3220259e-08 -5.0170524e-08 -1.2881054e-08 -0.0065668693 0 1572800 -0.0065668693 -0.0065668693 3.3576066e-09 7.2725786e-08 -4.9836638e-08 -1.2816328e-08 -0.0065668693 0 1572895 -0.0065668694 -0.0065668694 3.3278202e-09 7.2264536e-08 -4.9525195e-08 -1.275588e-08 -0.0065668694 0 Loop time of 43.0589 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656686772296 -0.00656686935924 -0.00656686935939 Force two-norm initial, final = 8.33613e-07 3.83989e-07 Force max component initial, final = 6.04325e-07 5.53203e-08 Final line search alpha, max atom move = 1 5.53203e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.644 | 38.644 | 38.644 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94382 | 0.94382 | 0.94382 | 0.0 | 2.19 Output | 0.023746 | 0.023746 | 0.023746 | 0.0 | 0.06 Modify | 0.047655 | 0.047655 | 0.047655 | 0.0 | 0.11 Other | | 3.399 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572895 -0.0065668284 -0.0065668284 5.6755371e-05 -6.727262e-05 7.2209548e-05 0.00016532918 -0.0065668284 0 1572900 -0.0065668284 -0.0065668284 2.75601e-05 -6.0930512e-05 4.2309432e-05 0.00010130138 -0.0065668284 0 1573000 -0.0065668284 -0.0065668284 1.1958227e-08 4.7378759e-08 -8.4033657e-09 -3.1007109e-09 -0.0065668284 0 1573100 -0.0065668285 -0.0065668285 1.1846249e-08 1.9817347e-07 -1.3432094e-07 -2.8313781e-08 -0.0065668285 0 1573200 -0.0065668285 -0.0065668285 1.1583737e-08 1.9461283e-07 -1.3206033e-07 -2.7801292e-08 -0.0065668285 0 1573300 -0.0065668285 -0.0065668285 1.1328271e-08 1.9076208e-07 -1.2945779e-07 -2.7319477e-08 -0.0065668285 0 1573400 -0.0065668285 -0.0065668285 1.1080175e-08 1.8702369e-07 -1.2693091e-07 -2.6852263e-08 -0.0065668285 0 1573500 -0.0065668285 -0.0065668285 1.0839231e-08 1.8339518e-07 -1.2447844e-07 -2.6399051e-08 -0.0065668285 0 1573600 -0.0065668285 -0.0065668285 1.0605218e-08 1.7987301e-07 -1.2209799e-07 -2.5959369e-08 -0.0065668285 0 1573700 -0.0065668286 -0.0065668286 1.0377927e-08 1.7645377e-07 -1.1978723e-07 -2.5532761e-08 -0.0065668286 0 1573800 -0.0065668286 -0.0065668286 1.0157134e-08 1.7313412e-07 -1.1754392e-07 -2.5118796e-08 -0.0065668286 0 1573900 -0.0065668286 -0.0065668286 9.9426676e-09 1.699109e-07 -1.1536588e-07 -2.4717021e-08 -0.0065668286 0 1574000 -0.0065668286 -0.0065668286 9.7343019e-09 1.6678099e-07 -1.1325103e-07 -2.4327052e-08 -0.0065668286 0 1574100 -0.0065668286 -0.0065668286 9.5318779e-09 1.6374143e-07 -1.1119732e-07 -2.394848e-08 -0.0065668286 0 1574200 -0.0065668286 -0.0065668286 9.3351992e-09 1.6078934e-07 -1.0920281e-07 -2.3580929e-08 -0.0065668286 0 1574300 -0.0065668286 -0.0065668286 9.1440917e-09 1.5792191e-07 -1.072656e-07 -2.3224027e-08 -0.0065668286 0 1574400 -0.0065668287 -0.0065668287 8.9583813e-09 1.5513644e-07 -1.0538387e-07 -2.2877425e-08 -0.0065668287 0 1574500 -0.0065668287 -0.0065668287 8.7779013e-09 1.5243035e-07 -1.0355585e-07 -2.2540798e-08 -0.0065668287 0 1574600 -0.0065668287 -0.0065668287 8.6024969e-09 1.4980109e-07 -1.0177981e-07 -2.2213787e-08 -0.0065668287 0 1574700 -0.0065668287 -0.0065668287 8.4320142e-09 1.4724626e-07 -1.0005413e-07 -2.1896093e-08 -0.0065668287 0 1574800 -0.0065668287 -0.0065668287 8.2662907e-09 1.4476348e-07 -9.8377187e-08 -2.1587417e-08 -0.0065668287 0 1574900 -0.0065668287 -0.0065668287 8.1051981e-09 1.4235047e-07 -9.6747447e-08 -2.1287434e-08 -0.0065668287 0 1575000 -0.0065668288 -0.0065668288 7.9485812e-09 1.4000506e-07 -9.5163432e-08 -2.0995889e-08 -0.0065668288 0 1575100 -0.0065668288 -0.0065668288 7.7963038e-09 1.377251e-07 -9.362369e-08 -2.0712503e-08 -0.0065668288 0 1575200 -0.0065668288 -0.0065668288 7.6482358e-09 1.3550853e-07 -9.2126812e-08 -2.0437009e-08 -0.0065668288 0 1575300 -0.0065668288 -0.0065668288 7.504246e-09 1.3335337e-07 -9.0671473e-08 -2.0169155e-08 -0.0065668288 0 1575400 -0.0065668288 -0.0065668288 7.3642268e-09 1.312577e-07 -8.9256346e-08 -1.9908672e-08 -0.0065668288 0 1575500 -0.0065668288 -0.0065668288 7.2280356e-09 1.2921965e-07 -8.7880191e-08 -1.9655353e-08 -0.0065668288 0 1575600 -0.0065668288 -0.0065668288 7.0955621e-09 1.2723743e-07 -8.6541787e-08 -1.9408956e-08 -0.0065668288 0 1575700 -0.0065668289 -0.0065668289 6.9666936e-09 1.2530929e-07 -8.5239948e-08 -1.9169258e-08 -0.0065668289 0 1575800 -0.0065668289 -0.0065668289 6.8413353e-09 1.2343358e-07 -8.3973533e-08 -1.8936038e-08 -0.0065668289 0 1575900 -0.0065668289 -0.0065668289 6.7193534e-09 1.2160861e-07 -8.2741445e-08 -1.8709107e-08 -0.0065668289 0 1576000 -0.0065668289 -0.0065668289 6.6006653e-09 1.1983287e-07 -8.1542627e-08 -1.8488248e-08 -0.0065668289 0 1576100 -0.0065668289 -0.0065668289 6.4851632e-09 1.1810481e-07 -8.0376032e-08 -1.8273287e-08 -0.0065668289 0 1576200 -0.0065668289 -0.0065668289 6.3727535e-09 1.1642296e-07 -7.9240679e-08 -1.8064024e-08 -0.0065668289 0 1576300 -0.006566829 -0.006566829 6.2633472e-09 1.147859e-07 -7.8135578e-08 -1.7860285e-08 -0.006566829 0 1576400 -0.006566829 -0.006566829 6.1568438e-09 1.1319225e-07 -7.7059828e-08 -1.7661894e-08 -0.006566829 0 1576500 -0.006566829 -0.006566829 6.0531671e-09 1.116407e-07 -7.6012519e-08 -1.7468681e-08 -0.006566829 0 1576600 -0.006566829 -0.006566829 5.952224e-09 1.1012993e-07 -7.4992772e-08 -1.7280483e-08 -0.006566829 0 1576700 -0.006566829 -0.006566829 5.8539278e-09 1.0865869e-07 -7.3999743e-08 -1.7097159e-08 -0.006566829 0 1576800 -0.006566829 -0.006566829 5.7582208e-09 1.072258e-07 -7.3032604e-08 -1.6918537e-08 -0.006566829 0 1576900 -0.006566829 -0.006566829 5.6650029e-09 1.0583009e-07 -7.2090595e-08 -1.6744485e-08 -0.006566829 0 1577000 -0.0065668291 -0.0065668291 5.5742017e-09 1.044704e-07 -7.1172934e-08 -1.6574865e-08 -0.0065668291 0 1577100 -0.0065668291 -0.0065668291 5.4857593e-09 1.0314567e-07 -7.027887e-08 -1.6409526e-08 -0.0065668291 0 1577200 -0.0065668291 -0.0065668291 5.3995904e-09 1.0185484e-07 -6.9407722e-08 -1.6248347e-08 -0.0065668291 0 1577300 -0.0065668291 -0.0065668291 5.3156422e-09 1.0059689e-07 -6.8558771e-08 -1.6091188e-08 -0.0065668291 0 1577400 -0.0065668291 -0.0065668291 5.2338328e-09 9.9370789e-08 -6.7731342e-08 -1.5937949e-08 -0.0065668291 0 1577500 -0.0065668291 -0.0065668291 5.1541135e-09 9.8175638e-08 -6.6924811e-08 -1.5788487e-08 -0.0065668291 0 1577600 -0.0065668291 -0.0065668291 5.0764138e-09 9.7010477e-08 -6.6138538e-08 -1.5642698e-08 -0.0065668291 0 1577700 -0.0065668292 -0.0065668292 5.0006764e-09 9.5874412e-08 -6.5371904e-08 -1.5500479e-08 -0.0065668292 0 1577800 -0.0065668292 -0.0065668292 4.9268417e-09 9.4766572e-08 -6.4624342e-08 -1.5361705e-08 -0.0065668292 0 1577900 -0.0065668292 -0.0065668292 4.8548636e-09 9.3686138e-08 -6.3895272e-08 -1.5226275e-08 -0.0065668292 0 1578000 -0.0065668292 -0.0065668292 4.7846636e-09 9.2632258e-08 -6.3184158e-08 -1.5094109e-08 -0.0065668292 0 1578100 -0.0065668292 -0.0065668292 4.7162174e-09 9.1604177e-08 -6.2490445e-08 -1.4965079e-08 -0.0065668292 0 1578200 -0.0065668292 -0.0065668292 4.6494584e-09 9.060112e-08 -6.1813628e-08 -1.4839117e-08 -0.0065668292 0 1578300 -0.0065668292 -0.0065668292 4.5843446e-09 8.9622345e-08 -6.1153213e-08 -1.4716098e-08 -0.0065668292 0 1578400 -0.0065668293 -0.0065668293 4.5208236e-09 8.8667161e-08 -6.0508711e-08 -1.4595978e-08 -0.0065668293 0 1578500 -0.0065668293 -0.0065668293 4.4588463e-09 8.7734841e-08 -5.9879649e-08 -1.4478652e-08 -0.0065668293 0 1578600 -0.0065668293 -0.0065668293 4.398372e-09 8.6824737e-08 -5.9265596e-08 -1.4364025e-08 -0.0065668293 0 1578700 -0.0065668293 -0.0065668293 4.3393552e-09 8.5936187e-08 -5.8666087e-08 -1.4252034e-08 -0.0065668293 0 1578800 -0.0065668293 -0.0065668293 4.281759e-09 8.506858e-08 -5.808071e-08 -1.4142593e-08 -0.0065668293 0 1578900 -0.0065668293 -0.0065668293 4.2255378e-09 8.4221299e-08 -5.7509059e-08 -1.4035626e-08 -0.0065668293 0 1579000 -0.0065668293 -0.0065668293 4.1706589e-09 8.3393763e-08 -5.6950726e-08 -1.393106e-08 -0.0065668293 0 1579100 -0.0065668294 -0.0065668294 4.1170741e-09 8.2585383e-08 -5.6405324e-08 -1.3828836e-08 -0.0065668294 0 1579200 -0.0065668294 -0.0065668294 4.064749e-09 8.1795622e-08 -5.587249e-08 -1.3728886e-08 -0.0065668294 0 1579300 -0.0065668294 -0.0065668294 4.0136509e-09 8.1023945e-08 -5.5351858e-08 -1.3631135e-08 -0.0065668294 0 1579400 -0.0065668294 -0.0065668294 3.9637433e-09 8.0269813e-08 -5.4843068e-08 -1.3535516e-08 -0.0065668294 0 1579500 -0.0065668294 -0.0065668294 3.9149904e-09 7.9532753e-08 -5.4345801e-08 -1.3441981e-08 -0.0065668294 0 1579600 -0.0065668294 -0.0065668294 3.8673661e-09 7.8812269e-08 -5.3859708e-08 -1.3350463e-08 -0.0065668294 0 1579700 -0.0065668294 -0.0065668294 3.8208345e-09 7.8107885e-08 -5.3384483e-08 -1.3260898e-08 -0.0065668294 0 1579800 -0.0065668295 -0.0065668295 3.7753599e-09 7.7419137e-08 -5.2919814e-08 -1.3173243e-08 -0.0065668295 0 1579900 -0.0065668295 -0.0065668295 3.7309182e-09 7.6745594e-08 -5.2465399e-08 -1.308744e-08 -0.0065668295 0 1580000 -0.0065668295 -0.0065668295 3.6874852e-09 7.6086835e-08 -5.2020954e-08 -1.3003425e-08 -0.0065668295 0 1580100 -0.0065668295 -0.0065668295 3.6450257e-09 7.5442443e-08 -5.1586199e-08 -1.2921167e-08 -0.0065668295 0 1580200 -0.0065668295 -0.0065668295 3.6035074e-09 7.4811986e-08 -5.1160859e-08 -1.2840605e-08 -0.0065668295 0 1580300 -0.0065668295 -0.0065668295 3.5629182e-09 7.4195106e-08 -5.0744663e-08 -1.2761688e-08 -0.0065668295 0 1580400 -0.0065668295 -0.0065668295 3.523226e-09 7.3591418e-08 -5.0337366e-08 -1.2684374e-08 -0.0065668295 0 1580500 -0.0065668296 -0.0065668296 3.4843937e-09 7.3000541e-08 -4.9938729e-08 -1.2608631e-08 -0.0065668296 0 1580600 -0.0065668296 -0.0065668296 3.4464191e-09 7.242215e-08 -4.9548495e-08 -1.2534397e-08 -0.0065668296 0 1580700 -0.0065668296 -0.0065668296 3.4092684e-09 7.1855879e-08 -4.9166437e-08 -1.2461636e-08 -0.0065668296 0 1580800 -0.0065668296 -0.0065668296 3.3729135e-09 7.1301395e-08 -4.8792338e-08 -1.2390316e-08 -0.0065668296 0 1580900 -0.0065668296 -0.0065668296 3.337343e-09 7.0758383e-08 -4.8425968e-08 -1.2320386e-08 -0.0065668296 0 1581000 -0.0065668296 -0.0065668296 3.3025317e-09 7.0226521e-08 -4.806712e-08 -1.2251807e-08 -0.0065668296 0 1581100 -0.0065668296 -0.0065668296 3.2684605e-09 6.9705514e-08 -4.7715581e-08 -1.2184551e-08 -0.0065668296 0 1581200 -0.0065668297 -0.0065668297 3.2351023e-09 6.9195057e-08 -4.7371169e-08 -1.2118581e-08 -0.0065668297 0 1581300 -0.0065668297 -0.0065668297 3.2024433e-09 6.8694878e-08 -4.7033685e-08 -1.2053863e-08 -0.0065668297 0 1581400 -0.0065668297 -0.0065668297 3.1704664e-09 6.8204684e-08 -4.6702939e-08 -1.1990346e-08 -0.0065668297 0 1581500 -0.0065668297 -0.0065668297 3.1391465e-09 6.7724216e-08 -4.6378745e-08 -1.1928032e-08 -0.0065668297 0 1581600 -0.0065668297 -0.0065668297 3.1084853e-09 6.7253219e-08 -4.6060927e-08 -1.1866836e-08 -0.0065668297 0 1581700 -0.0065668297 -0.0065668297 3.0784331e-09 6.679143e-08 -4.5749335e-08 -1.1806796e-08 -0.0065668297 0 1581800 -0.0065668297 -0.0065668297 3.0489982e-09 6.6338595e-08 -4.5443772e-08 -1.1747828e-08 -0.0065668297 0 1581900 -0.0065668298 -0.0065668298 3.0201621e-09 6.5894518e-08 -4.5144106e-08 -1.1689926e-08 -0.0065668298 0 1582000 -0.0065668298 -0.0065668298 2.9918966e-09 6.545892e-08 -4.4850168e-08 -1.1633062e-08 -0.0065668298 0 1582100 -0.0065668298 -0.0065668298 2.9642018e-09 6.5031604e-08 -4.4561802e-08 -1.1577196e-08 -0.0065668298 0 1582200 -0.0065668298 -0.0065668298 2.9370494e-09 6.4612338e-08 -4.4278876e-08 -1.1522314e-08 -0.0065668298 0 1582300 -0.0065668298 -0.0065668298 2.910441e-09 6.4200941e-08 -4.4001231e-08 -1.1468387e-08 -0.0065668298 0 1582400 -0.0065668298 -0.0065668298 2.8843454e-09 6.3797157e-08 -4.3728734e-08 -1.1415387e-08 -0.0065668298 0 1582500 -0.0065668298 -0.0065668298 2.8587577e-09 6.3400829e-08 -4.3461259e-08 -1.1363296e-08 -0.0065668298 0 1582600 -0.0065668298 -0.0065668298 2.8336642e-09 6.3011763e-08 -4.3198684e-08 -1.1312086e-08 -0.0065668298 0 1582700 -0.0065668299 -0.0065668299 2.8090575e-09 6.2629767e-08 -4.2940859e-08 -1.1261736e-08 -0.0065668299 0 1582800 -0.0065668299 -0.0065668299 2.7849044e-09 6.2254633e-08 -4.2687678e-08 -1.1212242e-08 -0.0065668299 0 1582895 -0.0065668299 -0.0065668299 2.7624058e-09 6.1904493e-08 -4.2451344e-08 -1.1165932e-08 -0.0065668299 0 Loop time of 43.0956 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656682842098 -0.00656682988729 -0.00656682988742 Force two-norm initial, final = 6.52009e-07 3.66779e-07 Force max component initial, final = 4.36413e-07 5.2129e-08 Final line search alpha, max atom move = 1 5.2129e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.694 | 38.694 | 38.694 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92771 | 0.92771 | 0.92771 | 0.0 | 2.15 Output | 0.019695 | 0.019695 | 0.019695 | 0.0 | 0.05 Modify | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.23 Other | | 3.353 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582895 -0.0065666902 -0.0065666902 0.00020529727 0.00017963287 4.3175904e-05 0.00039308305 -0.0065666902 0 1582900 -0.0065666902 -0.0065666902 9.9761473e-05 8.7346291e-05 -1.6370028e-05 0.00022830816 -0.0065666902 0 1583000 -0.0065666902 -0.0065666902 1.2714377e-08 3.4039763e-07 -3.4669318e-07 4.4438681e-08 -0.0065666902 0 1583100 -0.0065666902 -0.0065666902 1.2131787e-08 2.0097908e-07 -1.3626957e-07 -2.8314155e-08 -0.0065666902 0 1583200 -0.0065666902 -0.0065666902 1.1891147e-08 1.9687817e-07 -1.3327637e-07 -2.7928356e-08 -0.0065666902 0 1583300 -0.0065666903 -0.0065666903 1.1657628e-08 1.9335932e-07 -1.3090089e-07 -2.7485543e-08 -0.0065666903 0 1583400 -0.0065666903 -0.0065666903 1.143029e-08 1.8993748e-07 -1.2859168e-07 -2.7054929e-08 -0.0065666903 0 1583500 -0.0065666903 -0.0065666903 1.1208957e-08 1.866083e-07 -1.2634517e-07 -2.6636262e-08 -0.0065666903 0 1583600 -0.0065666903 -0.0065666903 1.099345e-08 1.8336892e-07 -1.2415941e-07 -2.6229161e-08 -0.0065666903 0 1583700 -0.0065666903 -0.0065666903 1.0783605e-08 1.8021662e-07 -1.2203256e-07 -2.583324e-08 -0.0065666903 0 1583800 -0.0065666903 -0.0065666903 1.0579265e-08 1.7714876e-07 -1.1996284e-07 -2.5448131e-08 -0.0065666903 0 1583900 -0.0065666903 -0.0065666903 1.0380264e-08 1.741628e-07 -1.179485e-07 -2.5073509e-08 -0.0065666903 0 1584000 -0.0065666904 -0.0065666904 1.0186446e-08 1.7125623e-07 -1.1598785e-07 -2.4709037e-08 -0.0065666904 0 1584100 -0.0065666904 -0.0065666904 9.9976614e-09 1.6842666e-07 -1.1407929e-07 -2.435439e-08 -0.0065666904 0 1584200 -0.0065666904 -0.0065666904 9.8137719e-09 1.656718e-07 -1.1222123e-07 -2.4009258e-08 -0.0065666904 0 1584300 -0.0065666904 -0.0065666904 9.6346301e-09 1.629894e-07 -1.1041215e-07 -2.3673356e-08 -0.0065666904 0 1584400 -0.0065666904 -0.0065666904 9.4601001e-09 1.6037726e-07 -1.0865059e-07 -2.3346377e-08 -0.0065666904 0 1584500 -0.0065666904 -0.0065666904 9.2900505e-09 1.578333e-07 -1.0693511e-07 -2.302804e-08 -0.0065666904 0 1584600 -0.0065666905 -0.0065666905 9.1243488e-09 1.5535546e-07 -1.0526433e-07 -2.2718088e-08 -0.0065666905 0 1584700 -0.0065666905 -0.0065666905 8.9628888e-09 1.5294181e-07 -1.036369e-07 -2.2416244e-08 -0.0065666905 0 1584800 -0.0065666905 -0.0065666905 8.8055306e-09 1.5059041e-07 -1.0205155e-07 -2.212227e-08 -0.0065666905 0 1584900 -0.0065666905 -0.0065666905 8.6521601e-09 1.4829943e-07 -1.0050703e-07 -2.1835922e-08 -0.0065666905 0 1585000 -0.0065666905 -0.0065666905 8.5026604e-09 1.4606706e-07 -9.9002113e-08 -2.1556967e-08 -0.0065666905 0 1585100 -0.0065666905 -0.0065666905 8.3569241e-09 1.4389158e-07 -9.7535622e-08 -2.1285189e-08 -0.0065666905 0 1585200 -0.0065666906 -0.0065666906 8.2148559e-09 1.4177132e-07 -9.6106435e-08 -2.1020319e-08 -0.0065666906 0 1585300 -0.0065666906 -0.0065666906 8.0763288e-09 1.3970463e-07 -9.4713452e-08 -2.0762196e-08 -0.0065666906 0 1585400 -0.0065666906 -0.0065666906 7.9412553e-09 1.3768997e-07 -9.3355586e-08 -2.0510615e-08 -0.0065666906 0 1585500 -0.0065666906 -0.0065666906 7.8095438e-09 1.3572581e-07 -9.2031829e-08 -2.026535e-08 -0.0065666906 0 1585600 -0.0065666906 -0.0065666906 7.6810796e-09 1.3381065e-07 -9.0741176e-08 -2.002623e-08 -0.0065666906 0 1585700 -0.0065666906 -0.0065666906 7.5557902e-09 1.3194308e-07 -8.9482646e-08 -1.9793059e-08 -0.0065666906 0 1585800 -0.0065666906 -0.0065666906 7.4335713e-09 1.3012171e-07 -8.8255325e-08 -1.9565671e-08 -0.0065666906 0 1585900 -0.0065666907 -0.0065666907 7.3143413e-09 1.283452e-07 -8.7058284e-08 -1.9343893e-08 -0.0065666907 0 1586000 -0.0065666907 -0.0065666907 7.1980273e-09 1.2661226e-07 -8.5890651e-08 -1.9127525e-08 -0.0065666907 0 1586100 -0.0065666907 -0.0065666907 7.0845334e-09 1.2492162e-07 -8.4751575e-08 -1.8916442e-08 -0.0065666907 0 1586200 -0.0065666907 -0.0065666907 6.973787e-09 1.2327208e-07 -8.3640236e-08 -1.8710482e-08 -0.0065666907 0 1586300 -0.0065666907 -0.0065666907 6.8657004e-09 1.2166242e-07 -8.2555826e-08 -1.8509492e-08 -0.0065666907 0 1586400 -0.0065666907 -0.0065666907 6.7602116e-09 1.2009153e-07 -8.1497578e-08 -1.8313313e-08 -0.0065666907 0 1586500 -0.0065666907 -0.0065666907 6.6572457e-09 1.1855829e-07 -8.0464739e-08 -1.8121815e-08 -0.0065666907 0 1586600 -0.0065666908 -0.0065666908 6.5567217e-09 1.1706162e-07 -7.9456586e-08 -1.7934872e-08 -0.0065666908 0 1586700 -0.0065666908 -0.0065666908 6.4585899e-09 1.1560051e-07 -7.8472419e-08 -1.7752318e-08 -0.0065666908 0 1586800 -0.0065666908 -0.0065666908 6.3627755e-09 1.1417391e-07 -7.7511524e-08 -1.757406e-08 -0.0065666908 0 1586900 -0.0065666908 -0.0065666908 6.2692039e-09 1.1278085e-07 -7.6573276e-08 -1.7399961e-08 -0.0065666908 0 1587000 -0.0065666908 -0.0065666908 6.1778259e-09 1.114204e-07 -7.5657024e-08 -1.7229897e-08 -0.0065666908 0 1587100 -0.0065666908 -0.0065666908 6.0885873e-09 1.1009164e-07 -7.4762138e-08 -1.7063739e-08 -0.0065666908 0 1587200 -0.0065666908 -0.0065666908 6.0014061e-09 1.0879366e-07 -7.3888032e-08 -1.690141e-08 -0.0065666908 0 1587300 -0.0065666909 -0.0065666909 5.9162537e-09 1.0752564e-07 -7.3034106e-08 -1.6742771e-08 -0.0065666909 0 1587400 -0.0065666909 -0.0065666909 5.833047e-09 1.0628668e-07 -7.2199806e-08 -1.6587731e-08 -0.0065666909 0 1587500 -0.0065666909 -0.0065666909 5.7517538e-09 1.0507601e-07 -7.1384575e-08 -1.6436179e-08 -0.0065666909 0 1587600 -0.0065666909 -0.0065666909 5.6722993e-09 1.0389284e-07 -7.0587897e-08 -1.6288042e-08 -0.0065666909 0 1587700 -0.0065666909 -0.0065666909 5.5946716e-09 1.0273641e-07 -6.9809232e-08 -1.6143165e-08 -0.0065666909 0 1587800 -0.0065666909 -0.0065666909 5.5187918e-09 1.0160597e-07 -6.9048098e-08 -1.6001501e-08 -0.0065666909 0 1587900 -0.0065666909 -0.0065666909 5.4446045e-09 1.0050081e-07 -6.8304021e-08 -1.5862976e-08 -0.0065666909 0 1588000 -0.006566691 -0.006566691 5.3720938e-09 9.9420234e-08 -6.7576499e-08 -1.5727453e-08 -0.006566691 0 1588100 -0.006566691 -0.006566691 5.3011946e-09 9.8363572e-08 -6.6865101e-08 -1.5594888e-08 -0.006566691 0 1588200 -0.006566691 -0.006566691 5.2318598e-09 9.7330157e-08 -6.6169391e-08 -1.5465186e-08 -0.006566691 0 1588300 -0.006566691 -0.006566691 5.1640606e-09 9.6319368e-08 -6.5488927e-08 -1.533826e-08 -0.006566691 0 1588400 -0.006566691 -0.006566691 5.0977561e-09 9.5330587e-08 -6.4823278e-08 -1.5214041e-08 -0.006566691 0 1588500 -0.006566691 -0.006566691 5.0328938e-09 9.4363222e-08 -6.4172087e-08 -1.5092454e-08 -0.006566691 0 1588600 -0.006566691 -0.006566691 4.9694426e-09 9.3416689e-08 -6.3534934e-08 -1.4973427e-08 -0.006566691 0 1588700 -0.0065666911 -0.0065666911 4.9073717e-09 9.2490423e-08 -6.2911422e-08 -1.4856886e-08 -0.0065666911 0 1588800 -0.0065666911 -0.0065666911 4.846631e-09 9.1583887e-08 -6.2301217e-08 -1.4742777e-08 -0.0065666911 0 1588900 -0.0065666911 -0.0065666911 4.7871984e-09 9.0696559e-08 -6.1703947e-08 -1.4631016e-08 -0.0065666911 0 1589000 -0.0065666911 -0.0065666911 4.7290258e-09 8.9827896e-08 -6.1119269e-08 -1.4521549e-08 -0.0065666911 0 1589100 -0.0065666911 -0.0065666911 4.6720917e-09 8.8977436e-08 -6.054685e-08 -1.4414311e-08 -0.0065666911 0 1589200 -0.0065666911 -0.0065666911 4.616364e-09 8.814469e-08 -5.9986354e-08 -1.4309245e-08 -0.0065666911 0 1589300 -0.0065666911 -0.0065666911 4.5618038e-09 8.7329176e-08 -5.9437473e-08 -1.4206291e-08 -0.0065666911 0 1589400 -0.0065666912 -0.0065666912 4.5083882e-09 8.6530457e-08 -5.8899904e-08 -1.4105388e-08 -0.0065666912 0 1589500 -0.0065666912 -0.0065666912 4.4560737e-09 8.5748059e-08 -5.8373332e-08 -1.4006506e-08 -0.0065666912 0 1589600 -0.0065666912 -0.0065666912 4.4048528e-09 8.4981601e-08 -5.7857492e-08 -1.390955e-08 -0.0065666912 0 1589700 -0.0065666912 -0.0065666912 4.3546809e-09 8.4230634e-08 -5.7352091e-08 -1.38145e-08 -0.0065666912 0 1589800 -0.0065666912 -0.0065666912 4.3055376e-09 8.349477e-08 -5.6856856e-08 -1.3721301e-08 -0.0065666912 0 1589900 -0.0065666912 -0.0065666912 4.2573973e-09 8.2773611e-08 -5.6371522e-08 -1.3629897e-08 -0.0065666912 0 1590000 -0.0065666912 -0.0065666912 4.2102307e-09 8.2066772e-08 -5.5895838e-08 -1.3540243e-08 -0.0065666912 0 1590100 -0.0065666913 -0.0065666913 4.1640094e-09 8.1373889e-08 -5.5429553e-08 -1.3452308e-08 -0.0065666913 0 1590200 -0.0065666913 -0.0065666913 4.1187192e-09 8.0694598e-08 -5.4972413e-08 -1.3366028e-08 -0.0065666913 0 1590300 -0.0065666913 -0.0065666913 4.0743343e-09 8.0028574e-08 -5.452421e-08 -1.3281361e-08 -0.0065666913 0 1590400 -0.0065666913 -0.0065666913 4.0308178e-09 7.9375444e-08 -5.40847e-08 -1.3198291e-08 -0.0065666913 0 1590500 -0.0065666913 -0.0065666913 3.9881733e-09 7.8734912e-08 -5.3653651e-08 -1.3116741e-08 -0.0065666913 0 1590600 -0.0065666913 -0.0065666913 3.9463567e-09 7.8106646e-08 -5.3230867e-08 -1.3036709e-08 -0.0065666913 0 1590700 -0.0065666913 -0.0065666913 3.9053693e-09 7.7490343e-08 -5.2816128e-08 -1.2958108e-08 -0.0065666913 0 1590800 -0.0065666914 -0.0065666914 3.8651598e-09 7.6885677e-08 -5.2409243e-08 -1.2880954e-08 -0.0065666914 0 1590900 -0.0065666914 -0.0065666914 3.8257417e-09 7.6292396e-08 -5.2009995e-08 -1.2805175e-08 -0.0065666914 0 1591000 -0.0065666914 -0.0065666914 3.7870719e-09 7.5710184e-08 -5.1618216e-08 -1.2730752e-08 -0.0065666914 0 1591100 -0.0065666914 -0.0065666914 3.7491358e-09 7.513877e-08 -5.1233703e-08 -1.2657659e-08 -0.0065666914 0 1591200 -0.0065666914 -0.0065666914 3.711928e-09 7.4577902e-08 -5.0856278e-08 -1.258584e-08 -0.0065666914 0 1591300 -0.0065666914 -0.0065666914 3.6754169e-09 7.4027307e-08 -5.0485775e-08 -1.2515281e-08 -0.0065666914 0 1591400 -0.0065666914 -0.0065666914 3.639595e-09 7.348675e-08 -5.0122018e-08 -1.2445947e-08 -0.0065666914 0 1591500 -0.0065666914 -0.0065666914 3.6044342e-09 7.2955948e-08 -4.976484e-08 -1.2377805e-08 -0.0065666914 0 1591600 -0.0065666915 -0.0065666915 3.5699328e-09 7.2434702e-08 -4.9414077e-08 -1.2310827e-08 -0.0065666915 0 1591700 -0.0065666915 -0.0065666915 3.5360629e-09 7.1922749e-08 -4.9069575e-08 -1.2244985e-08 -0.0065666915 0 1591800 -0.0065666915 -0.0065666915 3.5028189e-09 7.1419885e-08 -4.8731181e-08 -1.2180248e-08 -0.0065666915 0 1591900 -0.0065666915 -0.0065666915 3.4701747e-09 7.0925881e-08 -4.8398759e-08 -1.2116598e-08 -0.0065666915 0 1592000 -0.0065666915 -0.0065666915 3.4381257e-09 7.0440521e-08 -4.8072147e-08 -1.2053998e-08 -0.0065666915 0 1592100 -0.0065666915 -0.0065666915 3.4066628e-09 6.9963614e-08 -4.7751212e-08 -1.1992414e-08 -0.0065666915 0 1592200 -0.0065666915 -0.0065666915 3.3757572e-09 6.949495e-08 -4.7435824e-08 -1.1931855e-08 -0.0065666915 0 1592300 -0.0065666916 -0.0065666916 3.3453912e-09 6.9034315e-08 -4.7125861e-08 -1.187228e-08 -0.0065666916 0 1592400 -0.0065666916 -0.0065666916 3.3155789e-09 6.8581547e-08 -4.6821157e-08 -1.1813653e-08 -0.0065666916 0 1592500 -0.0065666916 -0.0065666916 3.2862861e-09 6.813644e-08 -4.6521625e-08 -1.1755958e-08 -0.0065666916 0 1592600 -0.0065666916 -0.0065666916 3.2575073e-09 6.7698831e-08 -4.6227126e-08 -1.1699184e-08 -0.0065666916 0 1592700 -0.0065666916 -0.0065666916 3.2292279e-09 6.7268522e-08 -4.5937541e-08 -1.1643297e-08 -0.0065666916 0 1592800 -0.0065666916 -0.0065666916 3.2014422e-09 6.6845367e-08 -4.5652761e-08 -1.158828e-08 -0.0065666916 0 1592895 -0.0065666916 -0.0065666916 3.1754868e-09 6.6449836e-08 -4.5386568e-08 -1.1536807e-08 -0.0065666916 0 Loop time of 43.0328 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656669017603 -0.00656669163392 -0.00656669163406 Force two-norm initial, final = 1.2178e-06 3.6272e-07 Force max component initial, final = 1.03761e-06 4.96955e-08 Final line search alpha, max atom move = 1 4.96955e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.184 | 39.184 | 39.184 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9042 | 0.9042 | 0.9042 | 0.0 | 2.10 Output | 0.054325 | 0.054325 | 0.054325 | 0.0 | 0.13 Modify | 0.03144 | 0.03144 | 0.03144 | 0.0 | 0.07 Other | | 2.859 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592895 -0.006566684 -0.006566684 1.0564943e-05 -1.3791985e-05 1.417655e-05 3.1310264e-05 -0.006566684 0 1592900 -0.006566684 -0.006566684 5.1315374e-06 -1.2254272e-05 8.4344351e-06 1.9214449e-05 -0.006566684 0 1593000 -0.006566684 -0.006566684 4.8574673e-09 6.0328731e-08 -3.6010852e-08 -9.7454774e-09 -0.006566684 0 1593100 -0.0065666841 -0.0065666841 4.8158893e-09 9.0318873e-08 -6.1441732e-08 -1.4429473e-08 -0.0065666841 0 1593200 -0.0065666841 -0.0065666841 4.7434483e-09 8.9320804e-08 -6.079871e-08 -1.4291749e-08 -0.0065666841 0 1593300 -0.0065666841 -0.0065666841 4.6727574e-09 8.8268089e-08 -6.00891e-08 -1.4160717e-08 -0.0065666841 0 1593400 -0.0065666841 -0.0065666841 4.6038909e-09 8.7241909e-08 -5.9397284e-08 -1.4032952e-08 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-0.0065666852 -0.0065666852 1.9715779e-09 4.7197591e-08 -3.2405583e-08 -8.8772738e-09 -0.0065666852 0 1602700 -0.0065666853 -0.0065666853 1.9607183e-09 4.7021863e-08 -3.2286964e-08 -8.8527437e-09 -0.0065666853 0 1602800 -0.0065666853 -0.0065666853 1.9500164e-09 4.6848334e-08 -3.2169822e-08 -8.8284632e-09 -0.0065666853 0 1602895 -0.0065666853 -0.0065666853 1.9399826e-09 4.6685453e-08 -3.2059873e-08 -8.8056324e-09 -0.0065666853 0 Loop time of 42.9082 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656668402899 -0.00656668527304 -0.00656668527315 Force two-norm initial, final = 3.78405e-07 3.41425e-07 Force max component initial, final = 8.26499e-08 4.76756e-08 Final line search alpha, max atom move = 1 4.76756e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.421 | 38.421 | 38.421 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76859 | 0.76859 | 0.76859 | 0.0 | 1.79 Output | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.06 Modify | 0.010958 | 0.010958 | 0.010958 | 0.0 | 0.03 Other | | 3.684 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602895 -0.0065666931 -0.0065666931 -1.0895177e-05 1.4368938e-05 -1.471975e-05 -3.2334718e-05 -0.0065666931 0 1602900 -0.0065666931 -0.0065666931 -5.2893265e-06 1.2776135e-05 -8.7921225e-06 -1.9851991e-05 -0.0065666931 0 1603000 -0.0065666931 -0.0065666931 1.4562879e-10 5.2431251e-08 -4.1373316e-08 -1.0621048e-08 -0.0065666931 0 1603100 -0.0065666931 -0.0065666931 1.5149715e-10 2.086077e-08 -1.4701615e-08 -5.7046642e-09 -0.0065666931 0 1603200 -0.0065666932 -0.0065666932 1.8991742e-10 2.1315573e-08 -1.4977412e-08 -5.768409e-09 -0.0065666932 0 1603300 -0.0065666932 -0.0065666932 2.2708841e-10 2.1835476e-08 -1.5327817e-08 -5.8263937e-09 -0.0065666932 0 1603400 -0.0065666932 -0.0065666932 2.6293035e-10 2.2336401e-08 -1.5665523e-08 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-2.2824354e-08 -6.8435433e-09 -0.0065666942 0 1612600 -0.0065666942 -0.0065666942 1.1136802e-09 3.2986839e-08 -2.2808108e-08 -6.8376903e-09 -0.0065666942 0 1612700 -0.0065666942 -0.0065666942 1.11322e-09 3.2962758e-08 -2.2791359e-08 -6.831739e-09 -0.0065666942 0 1612800 -0.0065666942 -0.0065666942 1.1126982e-09 3.2937971e-08 -2.2774141e-08 -6.8257354e-09 -0.0065666942 0 1612895 -0.0065666942 -0.0065666942 1.112172e-09 3.29138e-08 -2.2757346e-08 -6.8199372e-09 -0.0065666942 0 Loop time of 43.0662 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656669311574 -0.00656669420779 -0.0065666942079 Force two-norm initial, final = 3.54837e-07 3.21447e-07 Force max component initial, final = 8.53542e-08 4.53866e-08 Final line search alpha, max atom move = 1 4.53866e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.64 | 38.64 | 38.64 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96475 | 0.96475 | 0.96475 | 0.0 | 2.24 Output | 0.0034356 | 0.0034356 | 0.0034356 | 0.0 | 0.01 Modify | 0.027254 | 0.027254 | 0.027254 | 0.0 | 0.06 Other | | 3.431 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612895 -0.0065668341 -0.0065668341 -0.00020551006 -0.00017911712 -4.355659e-05 -0.00039385646 -0.0065668341 0 1612900 -0.0065668341 -0.0065668341 -9.9871824e-05 -8.6905248e-05 1.6104709e-05 -0.00022881493 -0.0065668341 0 1613000 -0.0065668341 -0.0065668341 -9.2643185e-09 -2.4532257e-07 2.8106625e-07 -6.3536636e-08 -0.0065668341 0 1613100 -0.0065668341 -0.0065668341 -8.6961297e-09 -1.0714434e-07 7.1638555e-08 9.4173956e-09 -0.0065668341 0 1613200 -0.0065668341 -0.0065668341 -8.4641539e-09 -1.0343469e-07 6.8917838e-08 9.1243914e-09 -0.0065668341 0 1613300 -0.0065668341 -0.0065668341 -8.2396046e-09 -1.0029844e-07 6.6807764e-08 8.7718654e-09 -0.0065668341 0 1613400 -0.0065668341 -0.0065668341 -8.0215417e-09 -9.7252962e-08 6.4759342e-08 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-0.006566835 -7.5918282e-10 3.983055e-09 -3.2759799e-09 -2.9846236e-09 -0.006566835 0 1622600 -0.006566835 -0.006566835 -7.3758705e-10 4.2740964e-09 -3.4708561e-09 -3.0160014e-09 -0.006566835 0 1622700 -0.006566835 -0.006566835 -7.164398e-10 4.5587738e-09 -3.6614445e-09 -3.0466487e-09 -0.006566835 0 1622800 -0.006566835 -0.006566835 -6.9573641e-10 4.8372271e-09 -3.8478625e-09 -3.0765738e-09 -0.006566835 0 1622895 -0.006566835 -0.006566835 -6.764594e-10 5.0961478e-09 -4.0211756e-09 -3.1043504e-09 -0.006566835 0 Loop time of 43.0374 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656683406108 -0.00656683500148 -0.00656683500157 Force two-norm initial, final = 1.19415e-06 2.93508e-07 Force max component initial, final = 1.03967e-06 4.24911e-08 Final line search alpha, max atom move = 1 4.24911e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.584 | 38.584 | 38.584 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1091 | 1.1091 | 1.1091 | 0.0 | 2.58 Output | 0.0033963 | 0.0033963 | 0.0033963 | 0.0 | 0.01 Modify | 0.047743 | 0.047743 | 0.047743 | 0.0 | 0.11 Other | | 3.293 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622895 -0.006566876 -0.006566876 -5.6868787e-05 6.7475295e-05 -7.2371338e-05 -0.00016571032 -0.006566876 0 1622900 -0.006566876 -0.006566876 -2.7615671e-05 6.1126632e-05 -4.2423312e-05 -0.00010155033 -0.006566876 0 1623000 -0.006566876 -0.006566876 -9.6070663e-09 3.0815996e-08 -4.5773223e-08 -1.3863972e-08 -0.006566876 0 1623100 -0.006566876 -0.006566876 -9.4964159e-09 -1.2057087e-07 8.0505639e-08 1.1575983e-08 -0.006566876 0 1623200 -0.006566876 -0.006566876 -9.2332653e-09 -1.1725322e-07 7.8416682e-08 1.1136745e-08 -0.006566876 0 1623300 -0.006566876 -0.006566876 -8.977613e-09 -1.1363999e-07 7.5981719e-08 1.0725431e-08 -0.006566876 0 1623400 -0.006566876 -0.006566876 -8.7297641e-09 -1.1013456e-07 7.3618955e-08 1.0326312e-08 -0.006566876 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8.3697113e-10 -1.103875e-09 -2.3233782e-09 -0.0065668768 0 1632600 -0.0065668768 -0.0065668768 -8.4196212e-10 1.1290196e-09 -1.2996591e-09 -2.3552469e-09 -0.0065668768 0 1632700 -0.0065668768 -0.0065668768 -8.2097707e-10 1.4144137e-09 -1.4909949e-09 -2.38635e-09 -0.0065668768 0 1632800 -0.0065668768 -0.0065668768 -8.0043921e-10 1.6933724e-09 -1.6779791e-09 -2.416711e-09 -0.0065668768 0 1632895 -0.0065668768 -0.0065668768 -7.8132909e-10 1.9525592e-09 -1.8516755e-09 -2.444871e-09 -0.0065668768 0 Loop time of 42.8816 on 1 procs for 10000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656687599182 -0.00656687681094 -0.00656687681102 Force two-norm initial, final = 5.95089e-07 2.75515e-07 Force max component initial, final = 4.37421e-07 4.00136e-08 Final line search alpha, max atom move = 1 4.00136e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.35 | 38.35 | 38.35 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1763 | 1.1763 | 1.1763 | 0.0 | 2.74 Output | 0.023779 | 0.023779 | 0.023779 | 0.0 | 0.06 Modify | 0.047592 | 0.047592 | 0.047592 | 0.0 | 0.11 Other | | 3.284 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632895 -0.0065669331 -0.0065669331 -7.8120525e-05 9.5504493e-05 -0.00010113124 -0.00022873483 -0.0065669331 0 1632900 -0.0065669331 -0.0065669331 -3.7935231e-05 8.6028637e-05 -5.9594042e-05 -0.00014024029 -0.0065669331 0 1633000 -0.0065669331 -0.0065669331 -1.3213072e-08 4.046797e-08 -6.2794284e-08 -1.7312902e-08 -0.0065669331 0 1633100 -0.0065669331 -0.0065669331 -1.306892e-08 -1.725021e-07 1.1556314e-07 1.7732198e-08 -0.0065669331 0 1633200 -0.0065669331 -0.0065669331 -1.2709109e-08 -1.6800896e-07 1.1274025e-07 1.714138e-08 -0.0065669331 0 1633300 -0.0065669332 -0.0065669332 -1.2359709e-08 -1.6309518e-07 1.0942691e-07 1.6589145e-08 -0.0065669332 0 1633400 -0.0065669332 -0.0065669332 -1.2021133e-08 -1.5832888e-07 1.0621233e-07 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-1.4009737e-09 -8.288678e-09 5.0839929e-09 -9.982359e-10 -0.0065669338 0 1642600 -0.0065669338 -0.0065669338 -1.3725914e-09 -7.8968156e-09 4.8208219e-09 -1.0417805e-09 -0.0065669338 0 1642700 -0.0065669338 -0.0065669338 -1.3448328e-09 -7.5138104e-09 4.5636159e-09 -1.0843039e-09 -0.0065669338 0 1642800 -0.0065669338 -0.0065669338 -1.3176726e-09 -7.1394194e-09 4.3122285e-09 -1.125827e-09 -0.0065669338 0 1642895 -0.0065669339 -0.0065669339 -1.2924149e-09 -6.7915238e-09 4.0786514e-09 -1.1643722e-09 -0.0065669339 0 Loop time of 43.0611 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656693311159 -0.00656693385243 -0.0065669338525 Force two-norm initial, final = 7.69912e-07 2.58386e-07 Force max component initial, final = 6.03783e-07 3.74806e-08 Final line search alpha, max atom move = 1 3.74806e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.142 | 39.142 | 39.142 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0427 | 1.0427 | 1.0427 | 0.0 | 2.42 Output | 0.0033355 | 0.0033355 | 0.0033355 | 0.0 | 0.01 Modify | 0.047748 | 0.047748 | 0.047748 | 0.0 | 0.11 Other | | 2.825 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642895 -0.0065670054 -0.0065670054 -9.9203778e-05 0.00012348014 -0.00012982369 -0.00029126779 -0.0065670054 0 1642900 -0.0065670054 -0.0065670054 -4.8173219e-05 0.00011086004 -7.6748653e-05 -0.00017863104 -0.0065670054 0 1643000 -0.0065670054 -0.0065670054 -1.7184824e-08 4.5451079e-08 -7.6624664e-08 -2.0380885e-08 -0.0065670054 0 1643100 -0.0065670054 -0.0065670054 -1.7000519e-08 -2.2894872e-07 1.5372599e-07 2.4221172e-08 -0.0065670054 0 1643200 -0.0065670054 -0.0065670054 -1.6538101e-08 -2.2321975e-07 1.5012698e-07 2.3478471e-08 -0.0065670054 0 1643300 -0.0065670054 -0.0065670054 -1.6089161e-08 -2.1694606e-07 1.4589389e-07 2.278469e-08 -0.0065670054 0 1643400 -0.0065670054 -0.0065670054 -1.5654235e-08 -2.108603e-07 1.4178664e-07 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-0.006567006 0 1652600 -0.006567006 -0.006567006 -2.0082604e-09 -1.8272012e-08 1.1855507e-08 3.9172323e-10 -0.006567006 0 1652700 -0.006567006 -0.006567006 -1.9726042e-09 -1.7776053e-08 1.1521948e-08 3.3629211e-10 -0.006567006 0 1652800 -0.006567006 -0.006567006 -1.9377209e-09 -1.7291093e-08 1.1195805e-08 2.8212461e-10 -0.006567006 0 1652895 -0.006567006 -0.006567006 -1.9052674e-09 -1.6840295e-08 1.0892675e-08 2.3181763e-10 -0.006567006 0 Loop time of 42.9592 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656700535076 -0.00656700603466 -0.00656700603472 Force two-norm initial, final = 9.55259e-07 2.42196e-07 Force max component initial, final = 7.68845e-07 3.52554e-08 Final line search alpha, max atom move = 1 3.52554e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.721 | 38.721 | 38.721 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0344 | 1.0344 | 1.0344 | 0.0 | 2.41 Output | 0.023603 | 0.023603 | 0.023603 | 0.0 | 0.05 Modify | 0.051717 | 0.051717 | 0.051717 | 0.0 | 0.12 Other | | 3.129 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652895 -0.0065670926 -0.0065670926 -0.00012007997 0.00015140963 -0.00015845084 -0.0003531987 -0.0065670926 0 1652900 -0.0065670926 -0.0065670926 -5.8310672e-05 0.00013562073 -9.3897394e-05 -0.00021665535 -0.0065670926 0 1653000 -0.0065670926 -0.0065670926 -2.12001e-08 5.0168181e-08 -9.0204593e-08 -2.3563887e-08 -0.0065670926 0 1653100 -0.0065670926 -0.0065670926 -2.097482e-08 -2.855942e-07 1.92128e-07 3.0541743e-08 -0.0065670926 0 1653200 -0.0065670926 -0.0065670926 -2.0409749e-08 -2.7864703e-07 1.8776221e-07 2.9655574e-08 -0.0065670926 0 1653300 -0.0065670926 -0.0065670926 -1.9861268e-08 -2.7103031e-07 1.8261842e-07 2.8828084e-08 -0.0065670926 0 1653400 -0.0065670927 -0.0065670927 -1.9330006e-08 -2.6364111e-07 1.7762702e-07 2.8024075e-08 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-0.0065670931 0 1659900 -0.0065670931 -0.0065670931 -4.3313482e-09 -5.2254644e-08 3.4820597e-08 4.440003e-09 -0.0065670931 0 1660000 -0.0065670931 -0.0065670931 -4.2493754e-09 -5.1096942e-08 3.40395e-08 4.3093152e-09 -0.0065670931 0 1660100 -0.0065670931 -0.0065670931 -4.169408e-09 -4.9967862e-08 3.3277749e-08 4.1818888e-09 -0.0065670931 0 1660200 -0.0065670931 -0.0065670931 -4.0913796e-09 -4.886656e-08 3.2534791e-08 4.0576305e-09 -0.0065670931 0 1660300 -0.0065670931 -0.0065670931 -4.0152451e-09 -4.7792262e-08 3.1810086e-08 3.9364403e-09 -0.0065670931 0 1660400 -0.0065670931 -0.0065670931 -3.9409399e-09 -4.6744184e-08 3.1103112e-08 3.8182519e-09 -0.0065670931 0 1660500 -0.0065670931 -0.0065670931 -3.8684231e-09 -4.5721599e-08 3.0413361e-08 3.7029682e-09 -0.0065670931 0 1660600 -0.0065670931 -0.0065670931 -3.7976324e-09 -4.4723761e-08 2.9740357e-08 3.5905069e-09 -0.0065670931 0 1660700 -0.0065670931 -0.0065670931 -3.7285343e-09 -4.3749985e-08 2.9083604e-08 3.480778e-09 -0.0065670931 0 1660800 -0.0065670931 -0.0065670931 -3.6610607e-09 -4.2799569e-08 2.8442659e-08 3.3737278e-09 -0.0065670931 0 1660900 -0.0065670931 -0.0065670931 -3.5951804e-09 -4.1871877e-08 2.781707e-08 3.2692665e-09 -0.0065670931 0 1661000 -0.0065670931 -0.0065670931 -3.5308479e-09 -4.0966265e-08 2.7206395e-08 3.1673256e-09 -0.0065670931 0 1661100 -0.0065670931 -0.0065670931 -3.4680116e-09 -4.0082113e-08 2.661024e-08 3.0678382e-09 -0.0065670931 0 1661200 -0.0065670932 -0.0065670932 -3.4066317e-09 -3.9218802e-08 2.6028173e-08 2.9707338e-09 -0.0065670932 0 1661300 -0.0065670932 -0.0065670932 -3.346679e-09 -3.8375783e-08 2.5459809e-08 2.8759371e-09 -0.0065670932 0 1661400 -0.0065670932 -0.0065670932 -3.2881023e-09 -3.7552463e-08 2.4904763e-08 2.7833925e-09 -0.0065670932 0 1661500 -0.0065670932 -0.0065670932 -3.2308562e-09 -3.6748308e-08 2.4362691e-08 2.6930486e-09 -0.0065670932 0 1661600 -0.0065670932 -0.0065670932 -3.1749237e-09 -3.5962793e-08 2.3833199e-08 2.6048225e-09 -0.0065670932 0 1661700 -0.0065670932 -0.0065670932 -3.1202574e-09 -3.5195406e-08 2.3315952e-08 2.518682e-09 -0.0065670932 0 1661800 -0.0065670932 -0.0065670932 -3.066821e-09 -3.4445625e-08 2.2810623e-08 2.4345388e-09 -0.0065670932 0 1661900 -0.0065670932 -0.0065670932 -3.0145942e-09 -3.3712993e-08 2.2316861e-08 2.3523492e-09 -0.0065670932 0 1662000 -0.0065670932 -0.0065670932 -2.9635236e-09 -3.299702e-08 2.1834367e-08 2.2720826e-09 -0.0065670932 0 1662100 -0.0065670932 -0.0065670932 -2.9135909e-09 -3.2297265e-08 2.1362835e-08 2.1936574e-09 -0.0065670932 0 1662200 -0.0065670932 -0.0065670932 -2.8647663e-09 -3.1613283e-08 2.0901953e-08 2.1170304e-09 -0.0065670932 0 1662300 -0.0065670932 -0.0065670932 -2.8170073e-09 -3.094464e-08 2.0451443e-08 2.0421751e-09 -0.0065670932 0 1662400 -0.0065670932 -0.0065670932 -2.7702972e-09 -3.0290924e-08 2.0011021e-08 1.9690113e-09 -0.0065670932 0 1662500 -0.0065670932 -0.0065670932 -2.7246065e-09 -2.965175e-08 1.9580421e-08 1.89751e-09 -0.0065670932 0 1662600 -0.0065670932 -0.0065670932 -2.6799045e-09 -2.9026707e-08 1.9159364e-08 1.8276287e-09 -0.0065670932 0 1662700 -0.0065670932 -0.0065670932 -2.6361651e-09 -2.8415421e-08 1.8747608e-08 1.7593182e-09 -0.0065670932 0 1662800 -0.0065670932 -0.0065670932 -2.5933631e-09 -2.7817525e-08 1.8344894e-08 1.6925412e-09 -0.0065670932 0 1662895 -0.0065670932 -0.0065670932 -2.5535471e-09 -2.7261594e-08 1.7970471e-08 1.6304813e-09 -0.0065670932 0 Loop time of 43.1854 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656709259422 -0.0065670932421 -0.00656709324216 Force two-norm initial, final = 1.14497e-06 2.27349e-07 Force max component initial, final = 9.32316e-07 3.3385e-08 Final line search alpha, max atom move = 1 3.3385e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.928 | 38.928 | 38.928 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0679 | 1.0679 | 1.0679 | 0.0 | 2.47 Output | 0.003334 | 0.003334 | 0.003334 | 0.0 | 0.01 Modify | 0.051626 | 0.051626 | 0.051626 | 0.0 | 0.12 Other | | 3.135 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662895 -0.0065671947 -0.0065671947 -0.00014070968 0.00017929575 -0.00018701127 -0.00041441353 -0.0065671947 0 1662900 -0.0065671947 -0.0065671947 -6.8328349e-05 0.00016030609 -0.00011104749 -0.00025424365 -0.0065671947 0 1663000 -0.0065671947 -0.0065671947 -2.5172508e-08 5.5728383e-08 -1.0426581e-07 -2.6980103e-08 -0.0065671947 0 1663100 -0.0065671947 -0.0065671947 -2.4906685e-08 -3.4135022e-07 2.3006695e-07 3.6563216e-08 -0.0065671947 0 1663200 -0.0065671947 -0.0065671947 -2.4240395e-08 -3.3321921e-07 2.2495424e-07 3.5543779e-08 -0.0065671947 0 1663300 -0.0065671948 -0.0065671948 -2.3593779e-08 -3.2429271e-07 2.1891912e-07 3.4592257e-08 -0.0065671948 0 1663400 -0.0065671948 -0.0065671948 -2.2967568e-08 -3.1563213e-07 2.1306221e-07 3.3667219e-08 -0.0065671948 0 1663500 -0.0065671948 -0.0065671948 -2.2361059e-08 -3.0723195e-07 2.0738104e-07 3.2767737e-08 -0.0065671948 0 1663600 -0.0065671948 -0.0065671948 -2.1773543e-08 -2.9908379e-07 2.0187001e-07 3.189315e-08 -0.0065671948 0 1663700 -0.0065671948 -0.0065671948 -2.1204368e-08 -2.911796e-07 1.965237e-07 3.1042798e-08 -0.0065671948 0 1663800 -0.0065671948 -0.0065671948 -2.0652887e-08 -2.8351157e-07 1.9133688e-07 3.0216028e-08 -0.0065671948 0 1663900 -0.0065671948 -0.0065671948 -2.0118491e-08 -2.7607216e-07 1.8630448e-07 2.9412211e-08 -0.0065671948 0 1664000 -0.0065671948 -0.0065671948 -1.9600592e-08 -2.6885407e-07 1.8142157e-07 2.8630727e-08 -0.0065671948 0 1664100 -0.0065671948 -0.0065671948 -1.909862e-08 -2.6185024e-07 1.7668341e-07 2.7870971e-08 -0.0065671948 0 1664200 -0.0065671948 -0.0065671948 -1.8612024e-08 -2.5505384e-07 1.7208543e-07 2.7132346e-08 -0.0065671948 0 1664300 -0.0065671949 -0.0065671949 -1.8140273e-08 -2.4845828e-07 1.6762318e-07 2.6414283e-08 -0.0065671949 0 1664400 -0.0065671949 -0.0065671949 -1.7682888e-08 -2.4205719e-07 1.6329234e-07 2.5716181e-08 -0.0065671949 0 1664500 -0.0065671949 -0.0065671949 -1.7239351e-08 -2.3584438e-07 1.590888e-07 2.5037529e-08 -0.0065671949 0 1664600 -0.0065671949 -0.0065671949 -1.6809212e-08 -2.298139e-07 1.5500851e-07 2.4377758e-08 -0.0065671949 0 1664700 -0.0065671949 -0.0065671949 -1.6392001e-08 -2.2395997e-07 1.5104761e-07 2.3736359e-08 -0.0065671949 0 1664800 -0.0065671949 -0.0065671949 -1.5987306e-08 -2.1827702e-07 1.4720231e-07 2.3112798e-08 -0.0065671949 0 1664900 -0.0065671949 -0.0065671949 -1.5594688e-08 -2.1275964e-07 1.4346899e-07 2.2506585e-08 -0.0065671949 0 1665000 -0.0065671949 -0.0065671949 -1.5213761e-08 -2.0740262e-07 1.3984413e-07 2.1917209e-08 -0.0065671949 0 1665100 -0.0065671949 -0.0065671949 -1.484413e-08 -2.0220092e-07 1.3632431e-07 2.1344222e-08 -0.0065671949 0 1665200 -0.0065671949 -0.0065671949 -1.4485413e-08 -1.9714964e-07 1.3290625e-07 2.0787143e-08 -0.0065671949 0 1665300 -0.0065671949 -0.0065671949 -1.4137261e-08 -1.9224406e-07 1.2958677e-07 2.0245515e-08 -0.0065671949 0 1665400 -0.0065671949 -0.0065671949 -1.3799318e-08 -1.8747962e-07 1.2636277e-07 1.9718899e-08 -0.0065671949 0 1665500 -0.0065671949 -0.0065671949 -1.3471253e-08 -1.8285191e-07 1.2323129e-07 1.9206868e-08 -0.0065671949 0 1665600 -0.0065671949 -0.0065671949 -1.3152733e-08 -1.7835664e-07 1.2018943e-07 1.8709013e-08 -0.0065671949 0 1665700 -0.006567195 -0.006567195 -1.2843459e-08 -1.7398969e-07 1.172344e-07 1.8224906e-08 -0.006567195 0 1665800 -0.006567195 -0.006567195 -1.2543127e-08 -1.6974705e-07 1.143635e-07 1.7754166e-08 -0.006567195 0 1665900 -0.006567195 -0.006567195 -1.225144e-08 -1.6562484e-07 1.1157412e-07 1.7296403e-08 -0.006567195 0 1666000 -0.006567195 -0.006567195 -1.1968128e-08 -1.6161936e-07 1.0886373e-07 1.6851246e-08 -0.006567195 0 1666100 -0.006567195 -0.006567195 -1.1692925e-08 -1.5772695e-07 1.0622988e-07 1.6418295e-08 -0.006567195 0 1666200 -0.006567195 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-1.2430509e-07 8.3616408e-08 1.2688854e-08 -0.006567195 0 1667200 -0.006567195 -0.006567195 -9.1318243e-09 -1.2144862e-07 8.1683942e-08 1.2369207e-08 -0.006567195 0 1667300 -0.0065671951 -0.0065671951 -8.9358757e-09 -1.1866994e-07 7.9804153e-08 1.2058164e-08 -0.0065671951 0 1667400 -0.0065671951 -0.0065671951 -8.7452716e-09 -1.159667e-07 7.7975428e-08 1.1755453e-08 -0.0065671951 0 1667500 -0.0065671951 -0.0065671951 -8.5598291e-09 -1.1333657e-07 7.6196244e-08 1.1460838e-08 -0.0065671951 0 1667600 -0.0065671951 -0.0065671951 -8.3794048e-09 -1.1077736e-07 7.4465064e-08 1.1174086e-08 -0.0065671951 0 1667700 -0.0065671951 -0.0065671951 -8.2038322e-09 -1.0828695e-07 7.2780484e-08 1.0894967e-08 -0.0065671951 0 1667800 -0.0065671951 -0.0065671951 -8.0329622e-09 -1.0586322e-07 7.1141074e-08 1.0623263e-08 -0.0065671951 0 1667900 -0.0065671951 -0.0065671951 -7.8666661e-09 -1.0350421e-07 6.9545477e-08 1.0358733e-08 -0.0065671951 0 1668000 -0.0065671951 -0.0065671951 -7.70478e-09 -1.0120794e-07 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5.1721592e-09 -0.0065671952 0 1670800 -0.0065671952 -0.0065671952 -4.5233971e-09 -5.6151177e-08 3.7534689e-08 5.0462967e-09 -0.0065671952 0 1670900 -0.0065671952 -0.0065671952 -4.4456521e-09 -5.5054054e-08 3.6793646e-08 4.923452e-09 -0.0065671952 0 1671000 -0.0065671952 -0.0065671952 -4.369718e-09 -5.3982854e-08 3.6070151e-08 4.8035484e-09 -0.0065671952 0 1671100 -0.0065671953 -0.0065671953 -4.2955415e-09 -5.2936836e-08 3.5363708e-08 4.6865036e-09 -0.0065671953 0 1671200 -0.0065671953 -0.0065671953 -4.2230844e-09 -5.1915296e-08 3.4673833e-08 4.5722095e-09 -0.0065671953 0 1671300 -0.0065671953 -0.0065671953 -4.1522941e-09 -5.0917579e-08 3.4000078e-08 4.4606182e-09 -0.0065671953 0 1671400 -0.0065671953 -0.0065671953 -4.0831132e-09 -4.9942985e-08 3.3341994e-08 4.351652e-09 -0.0065671953 0 1671500 -0.0065671953 -0.0065671953 -4.0155152e-09 -4.8990905e-08 3.2699129e-08 4.24523e-09 -0.0065671953 0 1671600 -0.0065671953 -0.0065671953 -3.9494387e-09 -4.8060678e-08 3.2071075e-08 4.1412868e-09 -0.0065671953 0 1671700 -0.0065671953 -0.0065671953 -3.8848564e-09 -4.7151746e-08 3.1457424e-08 4.039753e-09 -0.0065671953 0 1671800 -0.0065671953 -0.0065671953 -3.8217185e-09 -4.6263509e-08 3.0857779e-08 3.9405743e-09 -0.0065671953 0 1671900 -0.0065671953 -0.0065671953 -3.759998e-09 -4.5395402e-08 3.0271756e-08 3.8436518e-09 -0.0065671953 0 1672000 -0.0065671953 -0.0065671953 -3.6996383e-09 -4.4546857e-08 2.9698979e-08 3.7489631e-09 -0.0065671953 0 1672100 -0.0065671953 -0.0065671953 -3.6406128e-09 -4.3717363e-08 2.9139094e-08 3.6564308e-09 -0.0065671953 0 1672200 -0.0065671953 -0.0065671953 -3.5828862e-09 -4.2906397e-08 2.8591738e-08 3.5659999e-09 -0.0065671953 0 1672300 -0.0065671953 -0.0065671953 -3.526422e-09 -4.211346e-08 2.8056586e-08 3.4776073e-09 -0.0065671953 0 1672400 -0.0065671953 -0.0065671953 -3.4711775e-09 -4.1338041e-08 2.7533296e-08 3.3912127e-09 -0.0065671953 0 1672500 -0.0065671953 -0.0065671953 -3.4171327e-09 -4.0579706e-08 2.7021567e-08 3.3067416e-09 -0.0065671953 0 1672600 -0.0065671953 -0.0065671953 -3.3642505e-09 -3.9837966e-08 2.6521063e-08 3.2241516e-09 -0.0065671953 0 1672700 -0.0065671953 -0.0065671953 -3.3124988e-09 -3.9112399e-08 2.60315e-08 3.1434028e-09 -0.0065671953 0 1672800 -0.0065671953 -0.0065671953 -3.2618405e-09 -3.8402561e-08 2.5552593e-08 3.0644458e-09 -0.0065671953 0 1672895 -0.0065671953 -0.0065671953 -3.2147237e-09 -3.7742414e-08 2.5107214e-08 2.9910286e-09 -0.0065671953 0 Loop time of 43.1932 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656719470166 -0.00656719533492 -0.00656719533497 Force two-norm initial, final = 1.33626e-06 2.14347e-07 Force max component initial, final = 1.09389e-06 3.14581e-08 Final line search alpha, max atom move = 1 3.14581e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.446 | 38.446 | 38.446 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97789 | 0.97789 | 0.97789 | 0.0 | 2.26 Output | 0.0031266 | 0.0031266 | 0.0031266 | 0.0 | 0.01 Modify | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.20 Other | | 3.682 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672895 -0.0065673115 -0.0065673115 -0.0001610527 0.00020713999 -0.00021550238 -0.00047479571 -0.0065673115 0 1672900 -0.0065673115 -0.0065673115 -7.8206641e-05 0.00018491023 -0.00012820535 -0.0002913248 -0.0065673115 0 1673000 -0.0065673115 -0.0065673115 -2.9059562e-08 6.2629211e-08 -1.191317e-07 -3.0676194e-08 -0.0065673115 0 1673100 -0.0065673115 -0.0065673115 -2.8754246e-08 -3.9572907e-07 2.6724138e-07 4.2224945e-08 -0.0065673115 0 1673200 -0.0065673116 -0.0065673116 -2.7988942e-08 -3.8645648e-07 2.6140633e-07 4.1083322e-08 -0.0065673116 0 1673300 -0.0065673116 -0.0065673116 -2.7246385e-08 -3.7626123e-07 2.5450385e-07 4.0018233e-08 -0.0065673116 0 1673400 -0.0065673116 -0.0065673116 -2.6527393e-08 -3.6636895e-07 2.4780457e-07 3.89822e-08 -0.0065673116 0 1673500 -0.0065673116 -0.0065673116 -2.5831131e-08 -3.5677337e-07 2.4130573e-07 3.7974247e-08 -0.0065673116 0 1673600 -0.0065673116 -0.0065673116 -2.5156797e-08 -3.4746505e-07 2.3500098e-07 3.6993674e-08 -0.0065673116 0 1673700 -0.0065673116 -0.0065673116 -2.4503616e-08 -3.3843478e-07 2.2888416e-07 3.6039776e-08 -0.0065673116 0 1673800 -0.0065673116 -0.0065673116 -2.3870834e-08 -3.2967368e-07 2.2294929e-07 3.5111887e-08 -0.0065673116 0 1673900 -0.0065673116 -0.0065673116 -2.3257738e-08 -3.2117316e-07 2.171906e-07 3.4209342e-08 -0.0065673116 0 1674000 -0.0065673116 -0.0065673116 -2.2663656e-08 -3.1292493e-07 2.1160251e-07 3.3331455e-08 -0.0065673116 0 1674100 -0.0065673117 -0.0065673117 -2.2087909e-08 -3.0492094e-07 2.0617962e-07 3.2477602e-08 -0.0065673117 0 1674200 -0.0065673117 -0.0065673117 -2.1529864e-08 -2.9715344e-07 2.009167e-07 3.1647145e-08 -0.0065673117 0 1674300 -0.0065673117 -0.0065673117 -2.0988923e-08 -2.8961491e-07 1.9580869e-07 3.083945e-08 -0.0065673117 0 1674400 -0.0065673117 -0.0065673117 -2.0464488e-08 -2.822981e-07 1.9085071e-07 3.0053927e-08 -0.0065673117 0 1674500 -0.0065673117 -0.0065673117 -1.9955991e-08 -2.7519598e-07 1.8603803e-07 2.9289972e-08 -0.0065673117 0 1674600 -0.0065673117 -0.0065673117 -1.9462894e-08 -2.6830174e-07 1.8136607e-07 2.8546992e-08 -0.0065673117 0 1674700 -0.0065673117 -0.0065673117 -1.8984675e-08 -2.6160885e-07 1.7683039e-07 2.7824428e-08 -0.0065673117 0 1674800 -0.0065673117 -0.0065673117 -1.8520825e-08 -2.5511093e-07 1.7242674e-07 2.7121717e-08 -0.0065673117 0 1674900 -0.0065673117 -0.0065673117 -1.8070868e-08 -2.4880183e-07 1.6815092e-07 2.6438307e-08 -0.0065673117 0 1675000 -0.0065673117 -0.0065673117 -1.7634318e-08 -2.4267563e-07 1.63999e-07 2.5773683e-08 -0.0065673117 0 1675100 -0.0065673117 -0.0065673117 -1.7210746e-08 -2.3672658e-07 1.5996703e-07 2.5127317e-08 -0.0065673117 0 1675200 -0.0065673118 -0.0065673118 -1.6799712e-08 -2.309491e-07 1.5605128e-07 2.4498684e-08 -0.0065673118 0 1675300 -0.0065673118 -0.0065673118 -1.6400804e-08 -2.2533783e-07 1.5224812e-07 2.3887304e-08 -0.0065673118 0 1675400 -0.0065673118 -0.0065673118 -1.6013608e-08 -2.1988757e-07 1.4855404e-07 2.3292705e-08 -0.0065673118 0 1675500 -0.0065673118 -0.0065673118 -1.5637746e-08 -2.1459325e-07 1.4496563e-07 2.2714387e-08 -0.0065673118 0 1675600 -0.0065673118 -0.0065673118 -1.5272842e-08 -2.0945007e-07 1.4147962e-07 2.2151921e-08 -0.0065673118 0 1675700 -0.0065673118 -0.0065673118 -1.4918547e-08 -2.0445327e-07 1.380928e-07 2.1604826e-08 -0.0065673118 0 1675800 -0.0065673118 -0.0065673118 -1.4574484e-08 -1.995983e-07 1.3480213e-07 2.1072713e-08 -0.0065673118 0 1675900 -0.0065673118 -0.0065673118 -1.424035e-08 -1.9488075e-07 1.316046e-07 2.05551e-08 -0.0065673118 0 1676000 -0.0065673118 -0.0065673118 -1.3915814e-08 -1.902964e-07 1.2849733e-07 2.0051628e-08 -0.0065673118 0 1676100 -0.0065673118 -0.0065673118 -1.3600561e-08 -1.8584107e-07 1.2547753e-07 1.956186e-08 -0.0065673118 0 1676200 -0.0065673118 -0.0065673118 -1.3294288e-08 -1.815108e-07 1.2254251e-07 1.9085417e-08 -0.0065673118 0 1676300 -0.0065673118 -0.0065673118 -1.299672e-08 -1.7730172e-07 1.1968965e-07 1.8621911e-08 -0.0065673118 0 1676400 -0.0065673118 -0.0065673118 -1.2707556e-08 -1.7321007e-07 1.1691641e-07 1.8170993e-08 -0.0065673118 0 1676500 -0.0065673118 -0.0065673118 -1.242655e-08 -1.6923228e-07 1.1422036e-07 1.7732276e-08 -0.0065673118 0 1676600 -0.0065673118 -0.0065673118 -1.2153424e-08 -1.6536483e-07 1.1159913e-07 1.7305421e-08 -0.0065673118 0 1676700 -0.0065673119 -0.0065673119 -1.1887935e-08 -1.6160431e-07 1.0905041e-07 1.689009e-08 -0.0065673119 0 1676800 -0.0065673119 -0.0065673119 -1.1629838e-08 -1.5794748e-07 1.0657202e-07 1.6485947e-08 -0.0065673119 0 1676900 -0.0065673119 -0.0065673119 -1.1378905e-08 -1.5439114e-07 1.0416176e-07 1.6092664e-08 -0.0065673119 0 1677000 -0.0065673119 -0.0065673119 -1.1134904e-08 -1.5093225e-07 1.018176e-07 1.5709941e-08 -0.0065673119 0 1677100 -0.0065673119 -0.0065673119 -1.0897616e-08 -1.4756783e-07 9.9537502e-08 1.5337481e-08 -0.0065673119 0 1677200 -0.0065673119 -0.0065673119 -1.0666835e-08 -1.4429499e-07 9.7319526e-08 1.4974963e-08 -0.0065673119 0 1677300 -0.0065673119 -0.0065673119 -1.0442364e-08 -1.4111099e-07 9.5161784e-08 1.4622118e-08 -0.0065673119 0 1677400 -0.0065673119 -0.0065673119 -1.0223995e-08 -1.3801309e-07 9.3062445e-08 1.4278655e-08 -0.0065673119 0 1677500 -0.0065673119 -0.0065673119 -1.0011534e-08 -1.349987e-07 9.1019769e-08 1.3944325e-08 -0.0065673119 0 1677600 -0.0065673119 -0.0065673119 -9.8048156e-09 -1.320653e-07 8.9032017e-08 1.3618835e-08 -0.0065673119 0 1677700 -0.0065673119 -0.0065673119 -9.6036559e-09 -1.2921045e-07 8.7097542e-08 1.3301944e-08 -0.0065673119 0 1677800 -0.0065673119 -0.0065673119 -9.4078759e-09 -1.2643179e-07 8.5214746e-08 1.2993418e-08 -0.0065673119 0 1677900 -0.0065673119 -0.0065673119 -9.2173105e-09 -1.2372702e-07 8.3382086e-08 1.2692999e-08 -0.0065673119 0 1678000 -0.0065673119 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-7.5660827e-09 -1.002893e-07 6.7504325e-08 1.0086727e-08 -0.006567312 0 1679000 -0.006567312 -0.006567312 -7.4234678e-09 -9.8265598e-08 6.613368e-08 9.8615151e-09 -0.006567312 0 1679100 -0.006567312 -0.006567312 -7.2844641e-09 -9.6293369e-08 6.4797953e-08 9.6420232e-09 -0.006567312 0 1679200 -0.006567312 -0.006567312 -7.1489702e-09 -9.4371134e-08 6.3496138e-08 9.4280855e-09 -0.006567312 0 1679300 -0.006567312 -0.006567312 -7.0168832e-09 -9.2497429e-08 6.2227239e-08 9.2195404e-09 -0.006567312 0 1679400 -0.006567312 -0.006567312 -6.8880935e-09 -9.0670823e-08 6.0990307e-08 9.0162355e-09 -0.006567312 0 1679500 -0.006567312 -0.006567312 -6.7625092e-09 -8.8889976e-08 5.9784406e-08 8.8180421e-09 -0.006567312 0 1679600 -0.006567312 -0.006567312 -6.6400411e-09 -8.7153536e-08 5.8608633e-08 8.6247799e-09 -0.006567312 0 1679700 -0.006567312 -0.006567312 -6.5206027e-09 -8.5460229e-08 5.7462101e-08 8.4363197e-09 -0.006567312 0 1679800 -0.006567312 -0.006567312 -6.4040833e-09 -8.3808808e-08 5.6344015e-08 8.2525431e-09 -0.006567312 0 1679900 -0.006567312 -0.006567312 -6.2904208e-09 -8.2198077e-08 5.5253509e-08 8.0733055e-09 -0.006567312 0 1680000 -0.006567312 -0.006567312 -6.179525e-09 -8.0626847e-08 5.4189799e-08 7.8984724e-09 -0.006567312 0 1680100 -0.006567312 -0.006567312 -6.0713083e-09 -7.9094002e-08 5.3152138e-08 7.7279386e-09 -0.006567312 0 1680200 -0.006567312 -0.006567312 -5.9657096e-09 -7.7598449e-08 5.2139751e-08 7.561569e-09 -0.006567312 0 1680300 -0.006567312 -0.006567312 -5.8626443e-09 -7.6139112e-08 5.1151939e-08 7.3992396e-09 -0.006567312 0 1680400 -0.006567312 -0.006567312 -5.7620385e-09 -7.4714961e-08 5.0187997e-08 7.2408491e-09 -0.006567312 0 1680500 -0.006567312 -0.006567312 -5.6638258e-09 -7.3325002e-08 4.9247245e-08 7.0862795e-09 -0.006567312 0 1680600 -0.006567312 -0.006567312 -5.5679398e-09 -7.196828e-08 4.8329027e-08 6.9354333e-09 -0.006567312 0 1680700 -0.0065673121 -0.0065673121 -5.4743033e-09 -7.0643816e-08 4.74327e-08 6.7882065e-09 -0.0065673121 0 1680800 -0.0065673121 -0.0065673121 -5.3828686e-09 -6.9350747e-08 4.6557651e-08 6.6444901e-09 -0.0065673121 0 1680900 -0.0065673121 -0.0065673121 -5.2935586e-09 -6.808816e-08 4.5703292e-08 6.5041922e-09 -0.0065673121 0 1681000 -0.0065673121 -0.0065673121 -5.2063259e-09 -6.6855223e-08 4.4869034e-08 6.3672112e-09 -0.0065673121 0 1681100 -0.0065673121 -0.0065673121 -5.1211064e-09 -6.56511e-08 4.4054318e-08 6.2334632e-09 -0.0065673121 0 1681200 -0.0065673121 -0.0065673121 -5.0378411e-09 -6.4474974e-08 4.3258592e-08 6.102859e-09 -0.0065673121 0 1681300 -0.0065673121 -0.0065673121 -4.956489e-09 -6.3326089e-08 4.2481322e-08 5.9752996e-09 -0.0065673121 0 1681400 -0.0065673121 -0.0065673121 -4.8769804e-09 -6.2203674e-08 4.1722019e-08 5.8507147e-09 -0.0065673121 0 1681500 -0.0065673121 -0.0065673121 -4.7992746e-09 -6.1107003e-08 4.0980162e-08 5.7290175e-09 -0.0065673121 0 1681600 -0.0065673121 -0.0065673121 -4.7233187e-09 -6.003538e-08 4.025529e-08 5.6101339e-09 -0.0065673121 0 1681700 -0.0065673121 -0.0065673121 -4.6490642e-09 -5.8988098e-08 3.9546924e-08 5.4939807e-09 -0.0065673121 0 1681800 -0.0065673121 -0.0065673121 -4.5764654e-09 -5.7964493e-08 3.8854612e-08 5.3804851e-09 -0.0065673121 0 1681900 -0.0065673121 -0.0065673121 -4.5054805e-09 -5.6963912e-08 3.8177913e-08 5.269558e-09 -0.0065673121 0 1682000 -0.0065673121 -0.0065673121 -4.4360525e-09 -5.5985744e-08 3.7516409e-08 5.161178e-09 -0.0065673121 0 1682100 -0.0065673121 -0.0065673121 -4.3681514e-09 -5.5029372e-08 3.6869681e-08 5.0552369e-09 -0.0065673121 0 1682200 -0.0065673121 -0.0065673121 -4.3017345e-09 -5.4094194e-08 3.6237322e-08 4.951668e-09 -0.0065673121 0 1682300 -0.0065673121 -0.0065673121 -4.2367619e-09 -5.3179665e-08 3.5618956e-08 4.850423e-09 -0.0065673121 0 1682400 -0.0065673121 -0.0065673121 -4.1731875e-09 -5.2285205e-08 3.5014201e-08 4.7514412e-09 -0.0065673121 0 1682500 -0.0065673121 -0.0065673121 -4.1109918e-09 -5.1410282e-08 3.4422676e-08 4.6546307e-09 -0.0065673121 0 1682600 -0.0065673121 -0.0065673121 -4.0501138e-09 -5.0554365e-08 3.3844053e-08 4.5599712e-09 -0.0065673121 0 1682700 -0.0065673121 -0.0065673121 -3.9905351e-09 -4.9716969e-08 3.3277972e-08 4.467392e-09 -0.0065673121 0 1682800 -0.0065673121 -0.0065673121 -3.9322116e-09 -4.8897574e-08 3.2724104e-08 4.3768353e-09 -0.0065673121 0 1682895 -0.0065673121 -0.0065673121 -3.877949e-09 -4.8135413e-08 3.2208935e-08 4.2926313e-09 -0.0065673121 0 Loop time of 43.1161 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656731150767 -0.00656731214819 -0.00656731214823 Force two-norm initial, final = 1.5276e-06 2.03749e-07 Force max component initial, final = 1.25327e-06 2.94646e-08 Final line search alpha, max atom move = 1 2.94646e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.901 | 38.901 | 38.901 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2105 | 1.2105 | 1.2105 | 0.0 | 2.81 Output | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.05 Modify | 0.072181 | 0.072181 | 0.072181 | 0.0 | 0.17 Other | | 2.909 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682895 -0.0065674428 -0.0065674428 -0.00018106792 0.00023494299 -0.00024392075 -0.000534226 -0.0065674428 0 1682900 -0.0065674428 -0.0065674428 -8.7925516e-05 0.00020942634 -0.00014537692 -0.00032782596 -0.0065674428 0 1683000 -0.0065674429 -0.0065674429 -3.2830763e-08 7.1201507e-08 -1.3501601e-07 -3.4677788e-08 -0.0065674429 0 1683100 -0.0065674429 -0.0065674429 -3.2487476e-08 -4.4840571e-07 3.0345673e-07 4.7486552e-08 -0.0065674429 0 1683200 -0.0065674429 -0.0065674429 -3.1626035e-08 -4.3803989e-07 2.9692739e-07 4.6234395e-08 -0.0065674429 0 1683300 -0.0065674429 -0.0065674429 -3.0790362e-08 -4.2662272e-07 2.8918487e-07 4.5066761e-08 -0.0065674429 0 1683400 -0.0065674429 -0.0065674429 -2.9981368e-08 -4.1554406e-07 2.8166964e-07 4.3930323e-08 -0.0065674429 0 1683500 -0.0065674429 -0.0065674429 -2.9198087e-08 -4.0479704e-07 2.7437869e-07 4.2824084e-08 -0.0065674429 0 1683600 -0.0065674429 -0.0065674429 -2.8439601e-08 -3.9437105e-07 2.6730493e-07 4.1747314e-08 -0.0065674429 0 1683700 -0.006567443 -0.006567443 -2.7705019e-08 -3.8425583e-07 2.6044147e-07 4.0699296e-08 -0.006567443 0 1683800 -0.006567443 -0.006567443 -2.6993504e-08 -3.7444151e-07 2.5378166e-07 3.967934e-08 -0.006567443 0 1683900 -0.006567443 -0.006567443 -2.6304222e-08 -3.6491846e-07 2.4731904e-07 3.8686756e-08 -0.006567443 0 1684000 -0.006567443 -0.006567443 -2.5636395e-08 -3.5567744e-07 2.410474e-07 3.7720861e-08 -0.006567443 0 1684100 -0.006567443 -0.006567443 -2.4989287e-08 -3.467095e-07 2.3496067e-07 3.6780968e-08 -0.006567443 0 1684200 -0.006567443 -0.006567443 -2.4362146e-08 -3.3800593e-07 2.2905304e-07 3.5866454e-08 -0.006567443 0 1684300 -0.006567443 -0.006567443 -2.3754294e-08 -3.2955838e-07 2.2331886e-07 3.4976633e-08 -0.006567443 0 1684400 -0.006567443 -0.006567443 -2.3165051e-08 -3.2135872e-07 2.1775268e-07 3.4110892e-08 -0.006567443 0 1684500 -0.006567443 -0.006567443 -2.2593789e-08 -3.1339914e-07 2.1234919e-07 3.3268584e-08 -0.006567443 0 1684600 -0.006567443 -0.006567443 -2.2039879e-08 -3.0567204e-07 2.071033e-07 3.2449103e-08 -0.006567443 0 1684700 -0.0065674431 -0.0065674431 -2.1502734e-08 -2.9817007e-07 2.0201003e-07 3.1651833e-08 -0.0065674431 0 1684800 -0.0065674431 -0.0065674431 -2.0981768e-08 -2.9088616e-07 1.9706464e-07 3.0876214e-08 -0.0065674431 0 1684900 -0.0065674431 -0.0065674431 -2.0476444e-08 -2.8381343e-07 1.9226246e-07 3.0121643e-08 -0.0065674431 0 1685000 -0.0065674431 -0.0065674431 -1.9986233e-08 -2.7694528e-07 1.8759903e-07 2.9387556e-08 -0.0065674431 0 1685100 -0.0065674431 -0.0065674431 -1.9510622e-08 -2.7027526e-07 1.8306999e-07 2.8673401e-08 -0.0065674431 0 1685200 -0.0065674431 -0.0065674431 -1.9049117e-08 -2.6379716e-07 1.7867117e-07 2.7978632e-08 -0.0065674431 0 1685300 -0.0065674431 -0.0065674431 -1.860125e-08 -2.5750498e-07 1.743985e-07 2.7302736e-08 -0.0065674431 0 1685400 -0.0065674431 -0.0065674431 -1.816656e-08 -2.5139291e-07 1.7024804e-07 2.6645188e-08 -0.0065674431 0 1685500 -0.0065674431 -0.0065674431 -1.7744615e-08 -2.4545533e-07 1.6621601e-07 2.6005469e-08 -0.0065674431 0 1685600 -0.0065674431 -0.0065674431 -1.7334996e-08 -2.3968681e-07 1.6229872e-07 2.5383103e-08 -0.0065674431 0 1685700 -0.0065674431 -0.0065674431 -1.6937282e-08 -2.3408207e-07 1.5849261e-07 2.4777612e-08 -0.0065674431 0 1685800 -0.0065674431 -0.0065674431 -1.6551102e-08 -2.2863603e-07 1.5479423e-07 2.4188494e-08 -0.0065674431 0 1685900 -0.0065674432 -0.0065674432 -1.6176061e-08 -2.2334378e-07 1.5120026e-07 2.3615334e-08 -0.0065674432 0 1686000 -0.0065674432 -0.0065674432 -1.5811803e-08 -2.1820053e-07 1.4770746e-07 2.3057663e-08 -0.0065674432 0 1686100 -0.0065674432 -0.0065674432 -1.5457976e-08 -2.1320171e-07 1.4431273e-07 2.2515053e-08 -0.0065674432 0 1686200 -0.0065674432 -0.0065674432 -1.5114235e-08 -2.083428e-07 1.4101302e-07 2.1987079e-08 -0.0065674432 0 1686300 -0.0065674432 -0.0065674432 -1.4780262e-08 -2.0361953e-07 1.3780542e-07 2.1473331e-08 -0.0065674432 0 1686400 -0.0065674432 -0.0065674432 -1.4455731e-08 -1.9902772e-07 1.3468712e-07 2.0973409e-08 -0.0065674432 0 1686500 -0.0065674432 -0.0065674432 -1.4140355e-08 -1.9456332e-07 1.3165534e-07 2.0486911e-08 -0.0065674432 0 1686600 -0.0065674432 -0.0065674432 -1.3833824e-08 -1.9022241e-07 1.2870747e-07 2.0013472e-08 -0.0065674432 0 1686700 -0.0065674432 -0.0065674432 -1.3535874e-08 -1.8600123e-07 1.258409e-07 1.955271e-08 -0.0065674432 0 1686800 -0.0065674432 -0.0065674432 -1.3246219e-08 -1.8189611e-07 1.2305319e-07 1.9104265e-08 -0.0065674432 0 1686900 -0.0065674432 -0.0065674432 -1.2964594e-08 -1.7790349e-07 1.2034191e-07 1.8667798e-08 -0.0065674432 0 1687000 -0.0065674432 -0.0065674432 -1.2690747e-08 -1.7401996e-07 1.1770475e-07 1.8242961e-08 -0.0065674432 0 1687100 -0.0065674432 -0.0065674432 -1.2424437e-08 -1.7024218e-07 1.1513945e-07 1.7829417e-08 -0.0065674432 0 1687200 -0.0065674432 -0.0065674432 -1.2165427e-08 -1.6656695e-07 1.1264382e-07 1.7426853e-08 -0.0065674432 0 1687300 -0.0065674432 -0.0065674432 -1.1913488e-08 -1.6299117e-07 1.1021576e-07 1.7034948e-08 -0.0065674432 0 1687400 -0.0065674432 -0.0065674432 -1.1668391e-08 -1.5951181e-07 1.0785323e-07 1.6653408e-08 -0.0065674432 0 1687500 -0.0065674432 -0.0065674432 -1.1429933e-08 -1.5612597e-07 1.0555425e-07 1.6281922e-08 -0.0065674432 0 1687600 -0.0065674433 -0.0065674433 -1.1197902e-08 -1.5283082e-07 1.0331689e-07 1.5920219e-08 -0.0065674433 0 1687700 -0.0065674433 -0.0065674433 -1.0972099e-08 -1.4962362e-07 1.0113932e-07 1.5568009e-08 -0.0065674433 0 1687800 -0.0065674433 -0.0065674433 -1.0752331e-08 -1.4650175e-07 9.9019732e-08 1.5225029e-08 -0.0065674433 0 1687900 -0.0065674433 -0.0065674433 -1.053842e-08 -1.4346265e-07 9.6956384e-08 1.4891003e-08 -0.0065674433 0 1688000 -0.0065674433 -0.0065674433 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-8.3744787e-08 5.6431276e-08 8.3125552e-09 -0.0065674434 0 1690800 -0.0065674434 -0.0065674434 -6.2308083e-09 -8.2287633e-08 5.5443148e-08 8.1520609e-09 -0.0065674434 0 1690900 -0.0065674434 -0.0065674434 -6.1303558e-09 -8.0864653e-08 5.4478246e-08 7.9953401e-09 -0.0065674434 0 1691000 -0.0065674434 -0.0065674434 -6.0322148e-09 -7.9474926e-08 5.3535952e-08 7.8423304e-09 -0.0065674434 0 1691100 -0.0065674434 -0.0065674434 -5.9363373e-09 -7.8117507e-08 5.2615599e-08 7.6928966e-09 -0.0065674434 0 1691200 -0.0065674434 -0.0065674434 -5.8426567e-09 -7.6791517e-08 5.1716603e-08 7.5469443e-09 -0.0065674434 0 1691300 -0.0065674434 -0.0065674434 -5.7511009e-09 -7.5496059e-08 5.0838365e-08 7.4043912e-09 -0.0065674434 0 1691400 -0.0065674434 -0.0065674434 -5.6616243e-09 -7.4230304e-08 4.9980298e-08 7.2651333e-09 -0.0065674434 0 1691500 -0.0065674434 -0.0065674434 -5.5741581e-09 -7.299343e-08 4.9141857e-08 7.1290985e-09 -0.0065674434 0 1691600 -0.0065674434 -0.0065674434 -5.488658e-09 -7.1784632e-08 4.8322503e-08 6.9961547e-09 -0.0065674434 0 1691700 -0.0065674434 -0.0065674434 -5.4050592e-09 -7.0603145e-08 4.75217e-08 6.8662669e-09 -0.0065674434 0 1691800 -0.0065674434 -0.0065674434 -5.3233243e-09 -6.9448235e-08 4.6738942e-08 6.7393203e-09 -0.0065674434 0 1691900 -0.0065674435 -0.0065674435 -5.2433789e-09 -6.8319146e-08 4.5973746e-08 6.6152636e-09 -0.0065674435 0 1692000 -0.0065674435 -0.0065674435 -5.1652068e-09 -6.721522e-08 4.5225617e-08 6.4939822e-09 -0.0065674435 0 1692100 -0.0065674435 -0.0065674435 -5.0887298e-09 -6.6135736e-08 4.4494118e-08 6.3754295e-09 -0.0065674435 0 1692200 -0.0065674435 -0.0065674435 -5.0139143e-09 -6.508004e-08 4.3778774e-08 6.2595238e-09 -0.0065674435 0 1692300 -0.0065674435 -0.0065674435 -4.9407209e-09 -6.4047508e-08 4.3079156e-08 6.1461889e-09 -0.0065674435 0 1692400 -0.0065674435 -0.0065674435 -4.8691033e-09 -6.3037509e-08 4.2394849e-08 6.0353495e-09 -0.0065674435 0 1692500 -0.0065674435 -0.0065674435 -4.7990019e-09 -6.2049416e-08 4.1725432e-08 5.9269784e-09 -0.0065674435 0 1692600 -0.0065674435 -0.0065674435 -4.730406e-09 -6.1082688e-08 4.1070501e-08 5.8209695e-09 -0.0065674435 0 1692700 -0.0065674435 -0.0065674435 -4.6632489e-09 -6.0136705e-08 4.042969e-08 5.7172684e-09 -0.0065674435 0 1692800 -0.0065674435 -0.0065674435 -4.5975104e-09 -5.9210956e-08 3.9802604e-08 5.6158207e-09 -0.0065674435 0 1692895 -0.0065674435 -0.0065674435 -4.5363315e-09 -5.834974e-08 3.9219267e-08 5.5214794e-09 -0.0065674435 0 Loop time of 43.1705 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656744282095 -0.00656744349092 -0.00656744349096 Force two-norm initial, final = 1.71804e-06 1.96133e-07 Force max component initial, final = 1.41012e-06 2.76532e-08 Final line search alpha, max atom move = 1 2.76532e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.612 | 38.612 | 38.612 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1248 | 1.1248 | 1.1248 | 0.0 | 2.61 Output | 0.019549 | 0.019549 | 0.019549 | 0.0 | 0.05 Modify | 0.07214 | 0.07214 | 0.07214 | 0.0 | 0.17 Other | | 3.342 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692895 -0.0065675884 -0.0065675884 -0.00020071318 0.00026270459 -0.00027226209 -0.00059258203 -0.0065675884 0 1692900 -0.0065675884 -0.0065675884 -9.746444e-05 0.0002338468 -0.00016256771 -0.0003636724 -0.0065675884 0 1693000 -0.0065675885 -0.0065675885 -3.6460003e-08 8.1716277e-08 -1.5209476e-07 -3.9001526e-08 -0.0065675885 0 1693100 -0.0065675885 -0.0065675885 -3.6080671e-08 -4.99112e-07 3.38554e-07 5.2315991e-08 -0.0065675885 0 1693200 -0.0065675885 -0.0065675885 -3.5126579e-08 -4.8770666e-07 3.3136152e-07 5.09654e-08 -0.0065675885 0 1693300 -0.0065675885 -0.0065675885 -3.4201219e-08 -4.7511969e-07 3.2280934e-07 4.9706697e-08 -0.0065675885 0 1693400 -0.0065675885 -0.0065675885 -3.3305568e-08 -4.6290514e-07 3.1450754e-07 4.84809e-08 -0.0065675885 0 1693500 -0.0065675885 -0.0065675885 -3.2438544e-08 -4.5105553e-07 3.0645292e-07 4.7286977e-08 -0.0065675885 0 1693600 -0.0065675886 -0.0065675886 -3.1599114e-08 -4.3955922e-07 2.9863766e-07 4.6124216e-08 -0.0065675886 0 1693700 -0.0065675886 -0.0065675886 -3.0786267e-08 -4.2840492e-07 2.910542e-07 4.4991925e-08 -0.0065675886 0 1693800 -0.0065675886 -0.0065675886 -2.9999076e-08 -4.1758181e-07 2.8369521e-07 4.3889373e-08 -0.0065675886 0 1693900 -0.0065675886 -0.0065675886 -2.9236604e-08 -4.070793e-07 2.765536e-07 4.2815885e-08 -0.0065675886 0 1694000 -0.0065675886 -0.0065675886 -2.8497969e-08 -3.9688721e-07 2.6962253e-07 4.177077e-08 -0.0065675886 0 1694100 -0.0065675886 -0.0065675886 -2.7782341e-08 -3.8699571e-07 2.6289535e-07 4.0753339e-08 -0.0065675886 0 1694200 -0.0065675886 -0.0065675886 -2.7088892e-08 -3.7739527e-07 2.5636567e-07 3.9762924e-08 -0.0065675886 0 1694300 -0.0065675887 -0.0065675887 -2.6416853e-08 -3.6807665e-07 2.5002724e-07 3.8798851e-08 -0.0065675887 0 1694400 -0.0065675887 -0.0065675887 -2.5765473e-08 -3.5903096e-07 2.4387407e-07 3.7860474e-08 -0.0065675887 0 1694500 -0.0065675887 -0.0065675887 -2.513403e-08 -3.5024959e-07 2.3790034e-07 3.6947161e-08 -0.0065675887 0 1694600 -0.0065675887 -0.0065675887 -2.4521841e-08 -3.4172419e-07 2.3210042e-07 3.6058239e-08 -0.0065675887 0 1694700 -0.0065675887 -0.0065675887 -2.3928233e-08 -3.3344669e-07 2.2646887e-07 3.5193122e-08 -0.0065675887 0 1694800 -0.0065675887 -0.0065675887 -2.3352564e-08 -3.254093e-07 2.2100043e-07 3.4351185e-08 -0.0065675887 0 1694900 -0.0065675887 -0.0065675887 -2.2794229e-08 -3.1760447e-07 2.1568997e-07 3.3531814e-08 -0.0065675887 0 1695000 -0.0065675887 -0.0065675887 -2.2252634e-08 -3.1002492e-07 2.105326e-07 3.2734424e-08 -0.0065675887 0 1695100 -0.0065675887 -0.0065675887 -2.1727208e-08 -3.0266358e-07 2.0552352e-07 3.1958443e-08 -0.0065675887 0 1695200 -0.0065675887 -0.0065675887 -2.1217403e-08 -2.9551361e-07 2.006581e-07 3.1203305e-08 -0.0065675887 0 1695300 -0.0065675887 -0.0065675887 -2.07227e-08 -2.8856843e-07 1.9593189e-07 3.0468433e-08 -0.0065675887 0 1695400 -0.0065675888 -0.0065675888 -2.0242586e-08 -2.8182162e-07 1.9134055e-07 2.9753314e-08 -0.0065675888 0 1695500 -0.0065675888 -0.0065675888 -1.9776576e-08 -2.7526701e-07 1.8687989e-07 2.905739e-08 -0.0065675888 0 1695600 -0.0065675888 -0.0065675888 -1.9324199e-08 -2.6889864e-07 1.8254588e-07 2.8380157e-08 -0.0065675888 0 1695700 -0.0065675888 -0.0065675888 -1.8884996e-08 -2.6271068e-07 1.7833458e-07 2.7721107e-08 -0.0065675888 0 1695800 -0.0065675888 -0.0065675888 -1.8458536e-08 -2.5669756e-07 1.7424221e-07 2.7079745e-08 -0.0065675888 0 1695900 -0.0065675888 -0.0065675888 -1.8044405e-08 -2.5085386e-07 1.7026507e-07 2.6455572e-08 -0.0065675888 0 1696000 -0.0065675888 -0.0065675888 -1.7642188e-08 -2.4517434e-07 1.6639963e-07 2.5848138e-08 -0.0065675888 0 1696100 -0.0065675888 -0.0065675888 -1.7251501e-08 -2.3965391e-07 1.6264245e-07 2.5256956e-08 -0.0065675888 0 1696200 -0.0065675888 -0.0065675888 -1.6871973e-08 -2.342877e-07 1.5899019e-07 2.4681597e-08 -0.0065675888 0 1696300 -0.0065675888 -0.0065675888 -1.6503229e-08 -2.2907092e-07 1.5543963e-07 2.412161e-08 -0.0065675888 0 1696400 -0.0065675888 -0.0065675888 -1.6144922e-08 -2.23999e-07 1.5198765e-07 2.3576578e-08 -0.0065675888 0 1696500 -0.0065675888 -0.0065675888 -1.5796726e-08 -2.1906748e-07 1.4863123e-07 2.3046068e-08 -0.0065675888 0 1696600 -0.0065675888 -0.0065675888 -1.5458303e-08 -2.1427207e-07 1.4536746e-07 2.2529705e-08 -0.0065675888 0 1696700 -0.0065675889 -0.0065675889 -1.5129349e-08 -2.096086e-07 1.4219349e-07 2.2027058e-08 -0.0065675889 0 1696800 -0.0065675889 -0.0065675889 -1.4809558e-08 -2.0507304e-07 1.391066e-07 2.1537765e-08 -0.0065675889 0 1696900 -0.0065675889 -0.0065675889 -1.4498634e-08 -2.0066149e-07 1.3610414e-07 2.1061445e-08 -0.0065675889 0 1697000 -0.0065675889 -0.0065675889 -1.4196303e-08 -1.9637016e-07 1.3318353e-07 2.0597716e-08 -0.0065675889 0 1697100 -0.0065675889 -0.0065675889 -1.3902289e-08 -1.9219542e-07 1.303423e-07 2.0146254e-08 -0.0065675889 0 1697200 -0.0065675889 -0.0065675889 -1.3616328e-08 -1.8813372e-07 1.2757804e-07 1.9706693e-08 -0.0065675889 0 1697300 -0.0065675889 -0.0065675889 -1.3338172e-08 -1.8418163e-07 1.2488842e-07 1.9278698e-08 -0.0065675889 0 1697400 -0.0065675889 -0.0065675889 -1.3067568e-08 -1.8033585e-07 1.2227119e-07 1.886195e-08 -0.0065675889 0 1697500 -0.0065675889 -0.0065675889 -1.2804287e-08 -1.7659316e-07 1.1972418e-07 1.8456125e-08 -0.0065675889 0 1697600 -0.0065675889 -0.0065675889 -1.2548097e-08 -1.7295047e-07 1.1724525e-07 1.8060923e-08 -0.0065675889 0 1697700 -0.0065675889 -0.0065675889 -1.2298788e-08 -1.6940475e-07 1.1483237e-07 1.7676016e-08 -0.0065675889 0 1697800 -0.0065675889 -0.0065675889 -1.2056129e-08 -1.6595311e-07 1.1248357e-07 1.7301147e-08 -0.0065675889 0 1697900 -0.0065675889 -0.0065675889 -1.1819934e-08 -1.6259273e-07 1.1019692e-07 1.6936011e-08 -0.0065675889 0 1698000 -0.0065675889 -0.0065675889 -1.1589985e-08 -1.5932086e-07 1.0797057e-07 1.6580342e-08 -0.0065675889 0 1698100 -0.0065675889 -0.0065675889 -1.1366106e-08 -1.5613489e-07 1.058027e-07 1.6233867e-08 -0.0065675889 0 1698200 -0.0065675889 -0.0065675889 -1.1148106e-08 -1.5303225e-07 1.0369161e-07 1.5896315e-08 -0.0065675889 0 1698300 -0.0065675889 -0.0065675889 -1.0935805e-08 -1.5001044e-07 1.0163558e-07 1.5567445e-08 -0.0065675889 0 1698400 -0.006567589 -0.006567589 -1.072902e-08 -1.4706708e-07 9.9632997e-08 1.5247018e-08 -0.006567589 0 1698500 -0.006567589 -0.006567589 -1.0527605e-08 -1.4419986e-07 9.7682266e-08 1.4934773e-08 -0.006567589 0 1698600 -0.006567589 -0.006567589 -1.0331392e-08 -1.4140653e-07 9.5781857e-08 1.4630491e-08 -0.006567589 0 1698700 -0.006567589 -0.006567589 -1.0140204e-08 -1.3868486e-07 9.3930291e-08 1.4333962e-08 -0.006567589 0 1698800 -0.006567589 -0.006567589 -9.9539134e-09 -1.3603282e-07 9.2126139e-08 1.4044937e-08 -0.006567589 0 1698900 -0.006567589 -0.006567589 -9.7723672e-09 -1.3344831e-07 9.0368e-08 1.3763212e-08 -0.006567589 0 1699000 -0.006567589 -0.006567589 -9.5954244e-09 -1.3092938e-07 8.8654519e-08 1.3488588e-08 -0.006567589 0 1699100 -0.006567589 -0.006567589 -9.4229351e-09 -1.2847408e-07 8.6984403e-08 1.3220873e-08 -0.006567589 0 1699200 -0.006567589 -0.006567589 -9.2547768e-09 -1.2608058e-07 8.5356391e-08 1.2959861e-08 -0.006567589 0 1699300 -0.006567589 -0.006567589 -9.0908375e-09 -1.2374709e-07 8.3769234e-08 1.2705348e-08 -0.006567589 0 1699400 -0.006567589 -0.006567589 -8.9309658e-09 -1.2147185e-07 8.2221776e-08 1.2457174e-08 -0.006567589 0 1699500 -0.006567589 -0.006567589 -8.775055e-09 -1.1925317e-07 8.0712849e-08 1.2215155e-08 -0.006567589 0 1699600 -0.006567589 -0.006567589 -8.6229924e-09 -1.1708943e-07 7.9241344e-08 1.1979108e-08 -0.006567589 0 1699700 -0.006567589 -0.006567589 -8.474655e-09 -1.1497902e-07 7.7806177e-08 1.1748879e-08 -0.006567589 0 1699800 -0.006567589 -0.006567589 -8.3299469e-09 -1.1292043e-07 7.6406297e-08 1.1524291e-08 -0.006567589 0 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-0.0065675891 -6.1468038e-09 -8.1920833e-08 5.5335474e-08 8.1449471e-09 -0.0065675891 0 1701800 -0.0065675891 -0.0065675891 -6.0563149e-09 -8.0639407e-08 5.4464947e-08 8.0055151e-09 -0.0065675891 0 1701900 -0.0065675891 -0.0065675891 -5.9678126e-09 -7.9386504e-08 5.3613845e-08 7.869221e-09 -0.0065675891 0 1702000 -0.0065675891 -0.0065675891 -5.8812466e-09 -7.8161371e-08 5.2781654e-08 7.7359769e-09 -0.0065675891 0 1702100 -0.0065675891 -0.0065675891 -5.7965648e-09 -7.6963253e-08 5.1967849e-08 7.6057096e-09 -0.0065675891 0 1702200 -0.0065675891 -0.0065675891 -5.7137136e-09 -7.5791422e-08 5.117195e-08 7.4783317e-09 -0.0065675891 0 1702300 -0.0065675891 -0.0065675891 -5.6326344e-09 -7.4645139e-08 5.0393455e-08 7.3537815e-09 -0.0065675891 0 1702400 -0.0065675891 -0.0065675891 -5.5532995e-09 -7.3523776e-08 4.9631914e-08 7.2319635e-09 -0.0065675891 0 1702500 -0.0065675891 -0.0065675891 -5.4756506e-09 -7.2426621e-08 4.8886859e-08 7.1128105e-09 -0.0065675891 0 1702600 -0.0065675891 -0.0065675891 -5.3996408e-09 -7.135303e-08 4.8157851e-08 6.9962567e-09 -0.0065675891 0 1702700 -0.0065675891 -0.0065675891 -5.3252354e-09 -7.0302398e-08 4.7444466e-08 6.8822256e-09 -0.0065675891 0 1702800 -0.0065675891 -0.0065675891 -5.2523835e-09 -6.9274108e-08 4.6746295e-08 6.7706619e-09 -0.0065675891 0 1702895 -0.0065675891 -0.0065675891 -5.1845744e-09 -6.8317367e-08 4.6096751e-08 6.6668937e-09 -0.0065675891 0 Loop time of 43.0675 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656758842315 -0.00656758914496 -0.00656758914499 Force two-norm initial, final = 1.90688e-06 1.92011e-07 Force max component initial, final = 1.56414e-06 2.64271e-08 Final line search alpha, max atom move = 1 2.64271e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.519 | 38.519 | 38.519 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.067 | 1.067 | 1.067 | 0.0 | 2.48 Output | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.06 Modify | 0.068098 | 0.068098 | 0.068098 | 0.0 | 0.16 Other | | 3.389 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702895 -0.0065677481 -0.0065677481 -0.00021994513 0.00029042372 -0.00030052117 -0.00064973796 -0.0065677481 0 1702900 -0.0065677481 -0.0065677481 -0.00010680231 0.00025816302 -0.00017978275 -0.00039878719 -0.0065677481 0 1703000 -0.0065677481 -0.0065677481 -3.9923212e-08 9.4417501e-08 -1.7052853e-07 -4.3658611e-08 -0.0065677481 0 1703100 -0.0065677481 -0.0065677481 -3.9510172e-08 -5.4760396e-07 3.7238754e-07 5.6685904e-08 -0.0065677481 0 1703200 -0.0065677482 -0.0065677482 -3.8467514e-08 -5.3521798e-07 3.6456607e-07 5.5249366e-08 -0.0065677482 0 1703300 -0.0065677482 -0.0065677482 -3.7456442e-08 -5.2151828e-07 3.5523753e-07 5.3911426e-08 -0.0065677482 0 1703400 -0.0065677482 -0.0065677482 -3.6478027e-08 -5.0822317e-07 3.4618142e-07 5.2607668e-08 -0.0065677482 0 1703500 -0.0065677482 -0.0065677482 -3.5531069e-08 -4.9532458e-07 3.3739433e-07 5.133704e-08 -0.0065677482 0 1703600 -0.0065677482 -0.0065677482 -3.4614404e-08 -4.8280989e-07 3.2886779e-07 5.0098885e-08 -0.0065677482 0 1703700 -0.0065677482 -0.0065677482 -3.3726937e-08 -4.7066689e-07 3.2059359e-07 4.8892486e-08 -0.0065677482 0 1703800 -0.0065677483 -0.0065677483 -3.2867614e-08 -4.5888377e-07 3.1256376e-07 4.7717168e-08 -0.0065677483 0 1703900 -0.0065677483 -0.0065677483 -3.2035397e-08 -4.4744907e-07 3.0477062e-07 4.6572261e-08 -0.0065677483 0 1704000 -0.0065677483 -0.0065677483 -3.1229331e-08 -4.3635178e-07 2.9720672e-07 4.5457066e-08 -0.0065677483 0 1704100 -0.0065677483 -0.0065677483 -3.0448475e-08 -4.2558117e-07 2.8986485e-07 4.4370895e-08 -0.0065677483 0 1704200 -0.0065677483 -0.0065677483 -2.969193e-08 -4.1512693e-07 2.8273803e-07 4.3313105e-08 -0.0065677483 0 1704300 -0.0065677483 -0.0065677483 -2.8958836e-08 -4.0497903e-07 2.7581952e-07 4.2283005e-08 -0.0065677483 0 1704400 -0.0065677483 -0.0065677483 -2.8248365e-08 -3.9512782e-07 2.6910278e-07 4.1279946e-08 -0.0065677483 0 1704500 -0.0065677484 -0.0065677484 -2.755972e-08 -3.8556394e-07 2.625815e-07 4.0303273e-08 -0.0065677484 0 1704600 -0.0065677484 -0.0065677484 -2.689215e-08 -3.7627833e-07 2.5624956e-07 3.9352316e-08 -0.0065677484 0 1704700 -0.0065677484 -0.0065677484 -2.6244905e-08 -3.6726225e-07 2.5010104e-07 3.8426494e-08 -0.0065677484 0 1704800 -0.0065677484 -0.0065677484 -2.5617291e-08 -3.5850722e-07 2.4413021e-07 3.7525139e-08 -0.0065677484 0 1704900 -0.0065677484 -0.0065677484 -2.5008623e-08 -3.5000507e-07 2.3833153e-07 3.664767e-08 -0.0065677484 0 1705000 -0.0065677484 -0.0065677484 -2.4418263e-08 -3.4174785e-07 2.3269963e-07 3.5793436e-08 -0.0065677484 0 1705100 -0.0065677484 -0.0065677484 -2.3845578e-08 -3.3372791e-07 2.2722931e-07 3.4961869e-08 -0.0065677484 0 1705200 -0.0065677484 -0.0065677484 -2.3289959e-08 -3.2593783e-07 2.2191557e-07 3.4152384e-08 -0.0065677484 0 1705300 -0.0065677484 -0.0065677484 -2.2750841e-08 -3.1837045e-07 2.1675353e-07 3.3364395e-08 -0.0065677484 0 1705400 -0.0065677485 -0.0065677485 -2.2227653e-08 -3.110188e-07 2.1173848e-07 3.2597364e-08 -0.0065677485 0 1705500 -0.0065677485 -0.0065677485 -2.1719868e-08 -3.038762e-07 2.0686588e-07 3.1850715e-08 -0.0065677485 0 1705600 -0.0065677485 -0.0065677485 -2.1226962e-08 -2.9693612e-07 2.0213131e-07 3.1123924e-08 -0.0065677485 0 1705700 -0.0065677485 -0.0065677485 -2.0748447e-08 -2.901923e-07 1.975305e-07 3.0416457e-08 -0.0065677485 0 1705800 -0.0065677485 -0.0065677485 -2.0283833e-08 -2.8363865e-07 1.9305934e-07 2.9727802e-08 -0.0065677485 0 1705900 -0.0065677485 -0.0065677485 -1.9832674e-08 -2.7726928e-07 1.8871381e-07 2.9057446e-08 -0.0065677485 0 1706000 -0.0065677485 -0.0065677485 -1.9394518e-08 -2.710785e-07 1.8449006e-07 2.8404892e-08 -0.0065677485 0 1706100 -0.0065677485 -0.0065677485 -1.8968928e-08 -2.6506081e-07 1.8038434e-07 2.7769689e-08 -0.0065677485 0 1706200 -0.0065677485 -0.0065677485 -1.8555506e-08 -2.5921086e-07 1.7639302e-07 2.7151324e-08 -0.0065677485 0 1706300 -0.0065677485 -0.0065677485 -1.8153853e-08 -2.5352351e-07 1.725126e-07 2.6549357e-08 -0.0065677485 0 1706400 -0.0065677485 -0.0065677485 -1.7763575e-08 -2.4799375e-07 1.6873968e-07 2.5963348e-08 -0.0065677485 0 1706500 -0.0065677485 -0.0065677485 -1.7384319e-08 -2.4261677e-07 1.6507097e-07 2.5392836e-08 -0.0065677485 0 1706600 -0.0065677486 -0.0065677486 -1.701572e-08 -2.3738788e-07 1.6150331e-07 2.4837408e-08 -0.0065677486 0 1706700 -0.0065677486 -0.0065677486 -1.665743e-08 -2.3230255e-07 1.5803359e-07 2.4296665e-08 -0.0065677486 0 1706800 -0.0065677486 -0.0065677486 -1.6309124e-08 -2.2735639e-07 1.5465885e-07 2.3770167e-08 -0.0065677486 0 1706900 -0.0065677486 -0.0065677486 -1.5970493e-08 -2.2254519e-07 1.5137619e-07 2.3257523e-08 -0.0065677486 0 1707000 -0.0065677486 -0.0065677486 -1.5641211e-08 -2.1786483e-07 1.4818282e-07 2.275838e-08 -0.0065677486 0 1707100 -0.0065677486 -0.0065677486 -1.5320993e-08 -2.1331135e-07 1.4507604e-07 2.227233e-08 -0.0065677486 0 1707200 -0.0065677486 -0.0065677486 -1.5009538e-08 -2.0888087e-07 1.4205323e-07 2.1799026e-08 -0.0065677486 0 1707300 -0.0065677486 -0.0065677486 -1.470659e-08 -2.0456972e-07 1.3911186e-07 2.1338097e-08 -0.0065677486 0 1707400 -0.0065677486 -0.0065677486 -1.4411862e-08 -2.0037425e-07 1.3624946e-07 2.088921e-08 -0.0065677486 0 1707500 -0.0065677486 -0.0065677486 -1.4125114e-08 -1.9629103e-07 1.3346367e-07 2.0452019e-08 -0.0065677486 0 1707600 -0.0065677486 -0.0065677486 -1.384608e-08 -1.9231662e-07 1.3075217e-07 2.0026206e-08 -0.0065677486 0 1707700 -0.0065677486 -0.0065677486 -1.3574529e-08 -1.8844779e-07 1.2811276e-07 1.9611445e-08 -0.0065677486 0 1707800 -0.0065677486 -0.0065677486 -1.3310233e-08 -1.8468136e-07 1.2554324e-07 1.9207422e-08 -0.0065677486 0 1707900 -0.0065677486 -0.0065677486 -1.3052957e-08 -1.8101428e-07 1.2304157e-07 1.8813841e-08 -0.0065677486 0 1708000 -0.0065677486 -0.0065677486 -1.2802496e-08 -1.7744356e-07 1.2060568e-07 1.8430393e-08 -0.0065677486 0 1708100 -0.0065677486 -0.0065677486 -1.2558624e-08 -1.7396635e-07 1.1823365e-07 1.805683e-08 -0.0065677486 0 1708200 -0.0065677487 -0.0065677487 -1.2321152e-08 -1.7057987e-07 1.1592357e-07 1.7692846e-08 -0.0065677487 0 1708300 -0.0065677487 -0.0065677487 -1.2089889e-08 -1.6728141e-07 1.1367358e-07 1.7338166e-08 -0.0065677487 0 1708400 -0.0065677487 -0.0065677487 -1.1864638e-08 -1.6406838e-07 1.1148193e-07 1.6992535e-08 -0.0065677487 0 1708500 -0.0065677487 -0.0065677487 -1.1645206e-08 -1.6093822e-07 1.0934688e-07 1.6655721e-08 -0.0065677487 0 1708600 -0.0065677487 -0.0065677487 -1.1431433e-08 -1.5788853e-07 1.0726678e-07 1.6327448e-08 -0.0065677487 0 1708700 -0.0065677487 -0.0065677487 -1.1223146e-08 -1.5491691e-07 1.0523999e-07 1.6007484e-08 -0.0065677487 0 1708800 -0.0065677487 -0.0065677487 -1.1020172e-08 -1.5202107e-07 1.0326495e-07 1.5695597e-08 -0.0065677487 0 1708900 -0.0065677487 -0.0065677487 -1.0822362e-08 -1.4919879e-07 1.0134015e-07 1.5391554e-08 -0.0065677487 0 1709000 -0.0065677487 -0.0065677487 -1.0629556e-08 -1.4644791e-07 9.9464116e-08 1.5095129e-08 -0.0065677487 0 1709100 -0.0065677487 -0.0065677487 -1.0441607e-08 -1.4376638e-07 9.7635423e-08 1.4806137e-08 -0.0065677487 0 1709200 -0.0065677487 -0.0065677487 -1.0258362e-08 -1.4115213e-07 9.58527e-08 1.4524345e-08 -0.0065677487 0 1709300 -0.0065677487 -0.0065677487 -1.0079704e-08 -1.3860325e-07 9.4114595e-08 1.4249544e-08 -0.0065677487 0 1709400 -0.0065677487 -0.0065677487 -9.90547e-09 -1.3611781e-07 9.2419838e-08 1.3981564e-08 -0.0065677487 0 1709500 -0.0065677487 -0.0065677487 -9.7355444e-09 -1.3369398e-07 9.0767151e-08 1.37202e-08 -0.0065677487 0 1709600 -0.0065677487 -0.0065677487 -9.5697979e-09 -1.3132999e-07 8.9155334e-08 1.3465262e-08 -0.0065677487 0 1709700 -0.0065677487 -0.0065677487 -9.4081088e-09 -1.2902411e-07 8.7583203e-08 1.3216581e-08 -0.0065677487 0 1709800 -0.0065677487 -0.0065677487 -9.2503655e-09 -1.2677467e-07 8.6049617e-08 1.2973962e-08 -0.0065677487 0 1709900 -0.0065677487 -0.0065677487 -9.0964479e-09 -1.2458007e-07 8.4553463e-08 1.273726e-08 -0.0065677487 0 1710000 -0.0065677487 -0.0065677487 -8.9462358e-09 -1.2243871e-07 8.3093698e-08 1.25063e-08 -0.0065677487 0 1710100 -0.0065677487 -0.0065677487 -8.7996374e-09 -1.2034908e-07 8.1669249e-08 1.228092e-08 -0.0065677487 0 1710200 -0.0065677488 -0.0065677488 -8.6565377e-09 -1.1830971e-07 8.0279132e-08 1.2060965e-08 -0.0065677488 0 1710300 -0.0065677488 -0.0065677488 -8.5168406e-09 -1.1631919e-07 7.8922366e-08 1.1846298e-08 -0.0065677488 0 1710400 -0.0065677488 -0.0065677488 -8.380448e-09 -1.1437611e-07 7.7598006e-08 1.1636761e-08 -0.0065677488 0 1710500 -0.0065677488 -0.0065677488 -8.2472739e-09 -1.1247914e-07 7.6305121e-08 1.1432198e-08 -0.0065677488 0 1710600 -0.0065677488 -0.0065677488 -8.1172124e-09 -1.1062698e-07 7.5042856e-08 1.1232491e-08 -0.0065677488 0 1710700 -0.0065677488 -0.0065677488 -7.9901825e-09 -1.0881837e-07 7.3810321e-08 1.1037506e-08 -0.0065677488 0 1710800 -0.0065677488 -0.0065677488 -7.8661058e-09 -1.070521e-07 7.2606689e-08 1.0847097e-08 -0.0065677488 0 1710900 -0.0065677488 -0.0065677488 -7.7448826e-09 -1.0532697e-07 7.1431154e-08 1.0661167e-08 -0.0065677488 0 1711000 -0.0065677488 -0.0065677488 -7.626448e-09 -1.0364183e-07 7.0282929e-08 1.0479552e-08 -0.0065677488 0 1711100 -0.0065677488 -0.0065677488 -7.5107143e-09 -1.0199558e-07 6.9161263e-08 1.0302169e-08 -0.0065677488 0 1711200 -0.0065677488 -0.0065677488 -7.3976117e-09 -1.0038713e-07 6.8065402e-08 1.0128894e-08 -0.0065677488 0 1711300 -0.0065677488 -0.0065677488 -7.2870658e-09 -9.881544e-08 6.6994646e-08 9.959597e-09 -0.0065677488 0 1711400 -0.0065677488 -0.0065677488 -7.1790019e-09 -9.7279495e-08 6.5948297e-08 9.794192e-09 -0.0065677488 0 1711500 -0.0065677488 -0.0065677488 -7.0733629e-09 -9.5778321e-08 6.4925676e-08 9.6325559e-09 -0.0065677488 0 1711600 -0.0065677488 -0.0065677488 -6.9700557e-09 -9.431093e-08 6.3926147e-08 9.4746159e-09 -0.0065677488 0 1711700 -0.0065677488 -0.0065677488 -6.8690431e-09 -9.2876436e-08 6.2949072e-08 9.3202348e-09 -0.0065677488 0 1711800 -0.0065677488 -0.0065677488 -6.7702592e-09 -9.1473928e-08 6.1993816e-08 9.1693343e-09 -0.0065677488 0 1711900 -0.0065677488 -0.0065677488 -6.6736371e-09 -9.0102535e-08 6.1059805e-08 9.0218186e-09 -0.0065677488 0 1712000 -0.0065677488 -0.0065677488 -6.5791128e-09 -8.87614e-08 6.0146466e-08 8.8775963e-09 -0.0065677488 0 1712100 -0.0065677488 -0.0065677488 -6.4866392e-09 -8.7449727e-08 5.9253228e-08 8.736582e-09 -0.0065677488 0 1712200 -0.0065677488 -0.0065677488 -6.3961552e-09 -8.6166704e-08 5.8379552e-08 8.5986858e-09 -0.0065677488 0 1712300 -0.0065677488 -0.0065677488 -6.3076111e-09 -8.491156e-08 5.7524906e-08 8.4638202e-09 -0.0065677488 0 1712400 -0.0065677488 -0.0065677488 -6.2209488e-09 -8.3683562e-08 5.6688793e-08 8.3319229e-09 -0.0065677488 0 1712500 -0.0065677488 -0.0065677488 -6.1361262e-09 -8.2481985e-08 5.5870713e-08 8.2028936e-09 -0.0065677488 0 1712600 -0.0065677489 -0.0065677489 -6.053086e-09 -8.1306101e-08 5.5070171e-08 8.0766722e-09 -0.0065677489 0 1712700 -0.0065677489 -0.0065677489 -5.9717871e-09 -8.0155251e-08 5.4286711e-08 7.9531788e-09 -0.0065677489 0 1712800 -0.0065677489 -0.0065677489 -5.8921867e-09 -7.9028764e-08 5.3519886e-08 7.8323181e-09 -0.0065677489 0 1712895 -0.0065677489 -0.0065677489 -5.8180914e-09 -7.7980576e-08 5.2806393e-08 7.7199079e-09 -0.0065677489 0 Loop time of 43.0837 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656774806764 -0.00656774886364 -0.00656774886368 Force two-norm initial, final = 2.09357e-06 1.91736e-07 Force max component initial, final = 1.71498e-06 3.14126e-08 Final line search alpha, max atom move = 1 3.14126e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.979 | 38.979 | 38.979 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0027 | 1.0027 | 1.0027 | 0.0 | 2.33 Output | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.05 Modify | 0.068069 | 0.068069 | 0.068069 | 0.0 | 0.16 Other | | 3.01 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712895 -0.0065679215 -0.0065679215 -0.0002387191 0.00031809827 -0.00032869166 -0.0007055639 -0.0065679215 0 1712900 -0.0065679215 -0.0065679215 -0.00011591736 0.00028236537 -0.00019702651 -0.00043309094 -0.0065679215 0 1713000 -0.0065679215 -0.0065679215 -4.3197633e-08 1.0953359e-07 -1.9047053e-07 -4.8655961e-08 -0.0065679215 0 1713100 -0.0065679216 -0.0065679216 -4.2753592e-08 -5.9364979e-07 4.0481663e-07 6.0572392e-08 -0.0065679216 0 1713200 -0.0065679216 -0.0065679216 -4.1626999e-08 -5.8034703e-07 3.9640332e-07 5.9062713e-08 -0.0065679216 0 1713300 -0.0065679216 -0.0065679216 -4.0534768e-08 -5.655966e-07 3.8633464e-07 5.7657653e-08 -0.0065679216 0 1713400 -0.0065679216 -0.0065679216 -3.947802e-08 -5.5128096e-07 3.7655929e-07 5.6287605e-08 -0.0065679216 0 1713500 -0.0065679216 -0.0065679216 -3.8455438e-08 -5.373916e-07 3.6707371e-07 5.4951568e-08 -0.0065679216 0 1713600 -0.0065679217 -0.0065679217 -3.7465758e-08 -5.2391497e-07 3.5786882e-07 5.3648873e-08 -0.0065679217 0 1713700 -0.0065679217 -0.0065679217 -3.6507765e-08 -5.1083793e-07 3.4893576e-07 5.2378882e-08 -0.0065679217 0 1713800 -0.0065679217 -0.0065679217 -3.5580306e-08 -4.9814783e-07 3.4026598e-07 5.1140926e-08 -0.0065679217 0 1713900 -0.0065679217 -0.0065679217 -3.468227e-08 -4.8583239e-07 3.3185123e-07 4.9934355e-08 -0.0065679217 0 1714000 -0.0065679217 -0.0065679217 -3.3812567e-08 -4.7387971e-07 3.2368349e-07 4.8758517e-08 -0.0065679217 0 1714100 -0.0065679218 -0.0065679218 -3.2970198e-08 -4.6227835e-07 3.1575503e-07 4.7612726e-08 -0.0065679218 0 1714200 -0.0065679218 -0.0065679218 -3.2154166e-08 -4.5101718e-07 3.0805832e-07 4.6496356e-08 -0.0065679218 0 1714300 -0.0065679218 -0.0065679218 -3.1363533e-08 -4.4008548e-07 3.0058614e-07 4.5408735e-08 -0.0065679218 0 1714400 -0.0065679218 -0.0065679218 -3.0597403e-08 -4.2947283e-07 2.9333143e-07 4.4349197e-08 -0.0065679218 0 1714500 -0.0065679218 -0.0065679218 -2.9854901e-08 -4.1916923e-07 2.8628742e-07 4.3317111e-08 -0.0065679218 0 1714600 -0.0065679218 -0.0065679218 -2.9135204e-08 -4.0916493e-07 2.794475e-07 4.231182e-08 -0.0065679218 0 1714700 -0.0065679218 -0.0065679218 -2.8437497e-08 -3.9945053e-07 2.7280533e-07 4.1332711e-08 -0.0065679218 0 1714800 -0.0065679219 -0.0065679219 -2.7761021e-08 -3.9001693e-07 2.6635473e-07 4.0379134e-08 -0.0065679219 0 1714900 -0.0065679219 -0.0065679219 -2.7105037e-08 -3.8085534e-07 2.6008975e-07 3.9450477e-08 -0.0065679219 0 1715000 -0.0065679219 -0.0065679219 -2.6468839e-08 -3.7195725e-07 2.540046e-07 3.8546133e-08 -0.0065679219 0 1715100 -0.0065679219 -0.0065679219 -2.5851739e-08 -3.6331441e-07 2.4809371e-07 3.7665491e-08 -0.0065679219 0 1715200 -0.0065679219 -0.0065679219 -2.5253089e-08 -3.5491887e-07 2.4235164e-07 3.6807962e-08 -0.0065679219 0 1715300 -0.0065679219 -0.0065679219 -2.4672254e-08 -3.4676293e-07 2.367732e-07 3.5972966e-08 -0.0065679219 0 1715400 -0.0065679219 -0.0065679219 -2.4108632e-08 -3.3883911e-07 2.3135329e-07 3.5159922e-08 -0.0065679219 0 1715500 -0.0065679219 -0.0065679219 -2.3561627e-08 -3.3114019e-07 2.2608702e-07 3.4368284e-08 -0.0065679219 0 1715600 -0.0065679219 -0.0065679219 -2.3030703e-08 -3.2365921e-07 2.2096963e-07 3.3597461e-08 -0.0065679219 0 1715700 -0.006567922 -0.006567922 -2.2515302e-08 -3.163894e-07 2.1599655e-07 3.2846944e-08 -0.006567922 0 1715800 -0.006567922 -0.006567922 -2.2014904e-08 -3.0932424e-07 2.1116331e-07 3.2116209e-08 -0.006567922 0 1715900 -0.006567922 -0.006567922 -2.1529007e-08 -3.0245738e-07 2.0646564e-07 3.1404722e-08 -0.006567922 0 1716000 -0.006567922 -0.006567922 -2.105715e-08 -2.9578273e-07 2.0189932e-07 3.071196e-08 -0.006567922 0 1716100 -0.006567922 -0.006567922 -2.0598852e-08 -2.8929438e-07 1.9746037e-07 3.0037453e-08 -0.006567922 0 1716200 -0.006567922 -0.006567922 -2.0153662e-08 -2.8298654e-07 1.9314485e-07 2.9380702e-08 -0.006567922 0 1716300 -0.006567922 -0.006567922 -1.9721165e-08 -2.7685371e-07 1.88949e-07 2.8741218e-08 -0.006567922 0 1716400 -0.006567922 -0.006567922 -1.9300933e-08 -2.708905e-07 1.8486915e-07 2.8118554e-08 -0.006567922 0 1716500 -0.006567922 -0.006567922 -1.8892568e-08 -2.6509174e-07 1.8090178e-07 2.7512253e-08 -0.006567922 0 1716600 -0.006567922 -0.006567922 -1.84957e-08 -2.5945239e-07 1.7704343e-07 2.6921856e-08 -0.006567922 0 1716700 -0.006567922 -0.006567922 -1.8109937e-08 -2.5396758e-07 1.7329082e-07 2.6346951e-08 -0.006567922 0 1716800 -0.0065679221 -0.0065679221 -1.7734939e-08 -2.4863261e-07 1.6964069e-07 2.5787095e-08 -0.0065679221 0 1716900 -0.0065679221 -0.0065679221 -1.737034e-08 -2.4344291e-07 1.6608999e-07 2.5241903e-08 -0.0065679221 0 1717000 -0.0065679221 -0.0065679221 -1.7015828e-08 -2.3839408e-07 1.6263565e-07 2.4710952e-08 -0.0065679221 0 1717100 -0.0065679221 -0.0065679221 -1.6671076e-08 -2.3348185e-07 1.5927478e-07 2.4193841e-08 -0.0065679221 0 1717200 -0.0065679221 -0.0065679221 -1.6335758e-08 -2.2870206e-07 1.5600456e-07 2.3690221e-08 -0.0065679221 0 1717300 -0.0065679221 -0.0065679221 -1.6009594e-08 -2.2405075e-07 1.5282227e-07 2.3199695e-08 -0.0065679221 0 1717400 -0.0065679221 -0.0065679221 -1.5692293e-08 -2.1952401e-07 1.4972523e-07 2.2721901e-08 -0.0065679221 0 1717500 -0.0065679221 -0.0065679221 -1.5383573e-08 -2.1511811e-07 1.467109e-07 2.2256495e-08 -0.0065679221 0 1717600 -0.0065679221 -0.0065679221 -1.5083156e-08 -2.1082939e-07 1.4377679e-07 2.1803133e-08 -0.0065679221 0 1717700 -0.0065679221 -0.0065679221 -1.4790798e-08 -2.0665438e-07 1.4092051e-07 2.1361476e-08 -0.0065679221 0 1717800 -0.0065679221 -0.0065679221 -1.4506238e-08 -2.0258964e-07 1.3813972e-07 2.0931205e-08 -0.0065679221 0 1717900 -0.0065679221 -0.0065679221 -1.4229247e-08 -1.986319e-07 1.3543217e-07 2.051199e-08 -0.0065679221 0 1718000 -0.0065679221 -0.0065679221 -1.3959567e-08 -1.9477793e-07 1.3279569e-07 2.0103543e-08 -0.0065679221 0 1718100 -0.0065679221 -0.0065679221 -1.3697002e-08 -1.9102469e-07 1.3022815e-07 1.9705537e-08 -0.0065679221 0 1718200 -0.0065679221 -0.0065679221 -1.3441311e-08 -1.8736915e-07 1.2772751e-07 1.9317707e-08 -0.0065679221 0 1718300 -0.0065679222 -0.0065679222 -1.3192286e-08 -1.8380842e-07 1.252918e-07 1.8939759e-08 -0.0065679222 0 1718400 -0.0065679222 -0.0065679222 -1.2949741e-08 -1.8033971e-07 1.2291908e-07 1.8571404e-08 -0.0065679222 0 1718500 -0.0065679222 -0.0065679222 -1.2713458e-08 -1.7696028e-07 1.2060751e-07 1.8212396e-08 -0.0065679222 0 1718600 -0.0065679222 -0.0065679222 -1.2483267e-08 -1.7366752e-07 1.1835527e-07 1.7862449e-08 -0.0065679222 0 1718700 -0.0065679222 -0.0065679222 -1.2258965e-08 -1.7045887e-07 1.1616064e-07 1.7521333e-08 -0.0065679222 0 1718800 -0.0065679222 -0.0065679222 -1.2040384e-08 -1.6733185e-07 1.1402191e-07 1.7188795e-08 -0.0065679222 0 1718900 -0.0065679222 -0.0065679222 -1.1827348e-08 -1.6428409e-07 1.1193745e-07 1.6864596e-08 -0.0065679222 0 1719000 -0.0065679222 -0.0065679222 -1.1619702e-08 -1.6131327e-07 1.0990568e-07 1.6548485e-08 -0.0065679222 0 1719100 -0.0065679222 -0.0065679222 -1.1417265e-08 -1.5841712e-07 1.0792506e-07 1.6240266e-08 -0.0065679222 0 1719200 -0.0065679222 -0.0065679222 -1.1219907e-08 -1.5559351e-07 1.0599409e-07 1.5939692e-08 -0.0065679222 0 1719300 -0.0065679222 -0.0065679222 -1.1027459e-08 -1.528403e-07 1.0411135e-07 1.5646563e-08 -0.0065679222 0 1719400 -0.0065679222 -0.0065679222 -1.0839785e-08 -1.5015546e-07 1.0227543e-07 1.536067e-08 -0.0065679222 0 1719500 -0.0065679222 -0.0065679222 -1.0656736e-08 -1.47537e-07 1.0048498e-07 1.5081808e-08 -0.0065679222 0 1719600 -0.0065679222 -0.0065679222 -1.0478175e-08 -1.4498302e-07 9.873869e-08 1.48098e-08 -0.0065679222 0 1719700 -0.0065679222 -0.0065679222 -1.0303995e-08 -1.4249168e-07 9.7035283e-08 1.4544415e-08 -0.0065679222 0 1719800 -0.0065679222 -0.0065679222 -1.0134046e-08 -1.4006116e-07 9.537353e-08 1.428549e-08 -0.0065679222 0 1719900 -0.0065679222 -0.0065679222 -9.9681953e-09 -1.3768971e-07 9.3752246e-08 1.4032881e-08 -0.0065679222 0 1720000 -0.0065679222 -0.0065679222 -9.8063425e-09 -1.3537566e-07 9.2170262e-08 1.3786366e-08 -0.0065679222 0 1720100 -0.0065679223 -0.0065679223 -9.648371e-09 -1.3311737e-07 9.0626468e-08 1.3545784e-08 -0.0065679223 0 1720200 -0.0065679223 -0.0065679223 -9.4941735e-09 -1.3091325e-07 8.911977e-08 1.331096e-08 -0.0065679223 0 1720300 -0.0065679223 -0.0065679223 -9.3436137e-09 -1.2876176e-07 8.7649134e-08 1.3081788e-08 -0.0065679223 0 1720400 -0.0065679223 -0.0065679223 -9.1966172e-09 -1.2666143e-07 8.6213515e-08 1.285806e-08 -0.0065679223 0 1720500 -0.0065679223 -0.0065679223 -9.0530735e-09 -1.246108e-07 8.4811935e-08 1.2639642e-08 -0.0065679223 0 1720600 -0.0065679223 -0.0065679223 -8.9128838e-09 -1.2260846e-07 8.3443426e-08 1.2426382e-08 -0.0065679223 0 1720700 -0.0065679223 -0.0065679223 -8.7759565e-09 -1.2065309e-07 8.2107075e-08 1.2218143e-08 -0.0065679223 0 1720800 -0.0065679223 -0.0065679223 -8.6421875e-09 -1.1874333e-07 8.0801968e-08 1.2014795e-08 -0.0065679223 0 1720900 -0.0065679223 -0.0065679223 -8.5114961e-09 -1.1687793e-07 7.9527236e-08 1.1816201e-08 -0.0065679223 0 1721000 -0.0065679223 -0.0065679223 -8.3838038e-09 -1.1505566e-07 7.8282031e-08 1.1622214e-08 -0.0065679223 0 1721100 -0.0065679223 -0.0065679223 -8.2590089e-09 -1.132753e-07 7.7065539e-08 1.1432729e-08 -0.0065679223 0 1721200 -0.0065679223 -0.0065679223 -8.1370468e-09 -1.115357e-07 7.5876957e-08 1.12476e-08 -0.0065679223 0 1721300 -0.0065679223 -0.0065679223 -8.0178297e-09 -1.0983574e-07 7.4715507e-08 1.1066746e-08 -0.0065679223 0 1721400 -0.0065679223 -0.0065679223 -7.9012805e-09 -1.0817431e-07 7.3580453e-08 1.0890019e-08 -0.0065679223 0 1721500 -0.0065679223 -0.0065679223 -7.7873274e-09 -1.0655037e-07 7.2471065e-08 1.0717326e-08 -0.0065679223 0 1721600 -0.0065679223 -0.0065679223 -7.6759109e-09 -1.0496289e-07 7.1386629e-08 1.0548528e-08 -0.0065679223 0 1721700 -0.0065679223 -0.0065679223 -7.5669477e-09 -1.0341087e-07 7.0326477e-08 1.0383547e-08 -0.0065679223 0 1721800 -0.0065679223 -0.0065679223 -7.4603685e-09 -1.0189332e-07 6.9289934e-08 1.022228e-08 -0.0065679223 0 1721900 -0.0065679223 -0.0065679223 -7.3561177e-09 -1.0040934e-07 6.8276371e-08 1.0064616e-08 -0.0065679223 0 1722000 -0.0065679223 -0.0065679223 -7.254133e-09 -9.8958002e-08 6.7285149e-08 9.9104539e-09 -0.0065679223 0 1722100 -0.0065679223 -0.0065679223 -7.1543386e-09 -9.753842e-08 6.6315681e-08 9.7597227e-09 -0.0065679223 0 1722200 -0.0065679223 -0.0065679223 -7.0566958e-09 -9.6149749e-08 6.5367364e-08 9.6122978e-09 -0.0065679223 0 1722300 -0.0065679223 -0.0065679223 -6.9611259e-09 -9.4791147e-08 6.4439634e-08 9.4681349e-09 -0.0065679223 0 1722400 -0.0065679224 -0.0065679224 -6.8675878e-09 -9.3461822e-08 6.3531945e-08 9.3271138e-09 -0.0065679224 0 1722500 -0.0065679224 -0.0065679224 -6.7760207e-09 -9.2160984e-08 6.2643761e-08 9.1891605e-09 -0.0065679224 0 1722600 -0.0065679224 -0.0065679224 -6.6863802e-09 -9.0887876e-08 6.1774557e-08 9.0541776e-09 -0.0065679224 0 1722700 -0.0065679224 -0.0065679224 -6.5986107e-09 -8.9641773e-08 6.0923826e-08 8.922115e-09 -0.0065679224 0 1722800 -0.0065679224 -0.0065679224 -6.5126573e-09 -8.8421934e-08 6.0091084e-08 8.7928781e-09 -0.0065679224 0 1722895 -0.0065679224 -0.0065679224 -6.4326447e-09 -8.7286808e-08 5.9316212e-08 8.6726623e-09 -0.0065679224 0 Loop time of 43.0725 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656792147805 -0.00656792237041 -0.00656792237045 Force two-norm initial, final = 2.27763e-06 1.95414e-07 Force max component initial, final = 1.86231e-06 3.63703e-08 Final line search alpha, max atom move = 1 3.63703e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.911 | 38.911 | 38.911 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88741 | 0.88741 | 0.88741 | 0.0 | 2.06 Output | 0.019761 | 0.019761 | 0.019761 | 0.0 | 0.05 Modify | 0.051763 | 0.051763 | 0.051763 | 0.0 | 0.12 Other | | 3.203 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722895 -0.0065681083 -0.0065681083 -0.00025698887 0.00034572495 -0.00035676601 -0.00075992555 -0.0065681083 0 1722900 -0.0065681084 -0.0065681084 -0.00012478711 0.00030644299 -0.00021430283 -0.00046650148 -0.0065681084 0 1723000 -0.0065681084 -0.0065681084 -4.6261541e-08 1.2728172e-07 -2.1206976e-07 -5.3996581e-08 -0.0065681084 0 1723100 -0.0065681084 -0.0065681084 -4.5789579e-08 -6.3702545e-07 4.3570211e-07 6.3954601e-08 -0.0065681084 0 1723200 -0.0065681085 -0.0065681085 -4.458424e-08 -6.2287461e-07 4.2673707e-07 6.2384815e-08 -0.0065681085 0 1723300 -0.0065681085 -0.0065681085 -4.3415908e-08 -6.0714012e-07 4.1596741e-07 6.0924985e-08 -0.0065681085 0 1723400 -0.0065681085 -0.0065681085 -4.2285764e-08 -5.9186862e-07 4.0551075e-07 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0 1732600 -0.0065681093 -0.0065681093 -7.2953675e-09 -1.000473e-07 6.8239487e-08 9.9217114e-09 -0.0065681093 0 1732700 -0.0065681093 -0.0065681093 -7.2015769e-09 -9.871137e-08 6.7324597e-08 9.7820434e-09 -0.0065681093 0 1732800 -0.0065681094 -0.0065681094 -7.10972e-09 -9.7403518e-08 6.6428994e-08 9.6453644e-09 -0.0065681094 0 1732895 -0.0065681094 -0.0065681094 -7.0242109e-09 -9.6186401e-08 6.5595565e-08 9.5182035e-09 -0.0065681094 0 Loop time of 43.1161 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656810834669 -0.00656810935714 -0.00656810935718 Force two-norm initial, final = 2.45865e-06 2.02885e-07 Force max component initial, final = 2.00576e-06 4.12854e-08 Final line search alpha, max atom move = 1 4.12854e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.611 | 38.611 | 38.611 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0549 | 1.0549 | 1.0549 | 0.0 | 2.45 Output | 0.0031466 | 0.0031466 | 0.0031466 | 0.0 | 0.01 Modify | 0.051666 | 0.051666 | 0.051666 | 0.0 | 0.12 Other | | 3.395 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732895 -0.0065683083 -0.0065683083 -0.00027470661 0.00037329915 -0.00038473527 -0.0008126837 -0.0065683083 0 1732900 -0.0065683084 -0.0065683084 -0.00013338828 0.00033038367 -0.00023161487 -0.00049893364 -0.0065683084 0 1733000 -0.0065683084 -0.0065683084 -4.9094219e-08 1.4786899e-07 -2.3547215e-07 -5.9679493e-08 -0.0065683084 0 1733100 -0.0065683084 -0.0065683084 -4.8597744e-08 -6.7751274e-07 4.6490485e-07 6.6814657e-08 -0.0065683084 0 1733200 -0.0065683085 -0.0065683085 -4.7319391e-08 -6.6258728e-07 4.5543116e-07 6.5197943e-08 -0.0065683085 0 1733300 -0.0065683085 -0.0065683085 -4.6080539e-08 -6.4594007e-07 4.4400259e-07 6.3695858e-08 -0.0065683085 0 1733400 -0.0065683085 -0.0065683085 -4.4882434e-08 -6.2978186e-07 4.329054e-07 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-2.2672575e-07 1.5561819e-07 2.2876288e-08 -0.0065683092 0 1738100 -0.0065683092 -0.0065683092 -1.5781446e-08 -2.2247133e-07 1.5268904e-07 2.2437947e-08 -0.0065683092 0 1738200 -0.0065683092 -0.0065683092 -1.549354e-08 -2.1832727e-07 1.4983594e-07 2.2010717e-08 -0.0065683092 0 1738300 -0.0065683092 -0.0065683092 -1.521314e-08 -2.142903e-07 1.4705661e-07 2.1594275e-08 -0.0065683092 0 1738400 -0.0065683092 -0.0065683092 -1.4940009e-08 -2.1035726e-07 1.4434889e-07 2.1188337e-08 -0.0065683092 0 1738500 -0.0065683092 -0.0065683092 -1.4673933e-08 -2.0652508e-07 1.4171068e-07 2.0792606e-08 -0.0065683092 0 1738600 -0.0065683092 -0.0065683092 -1.4414687e-08 -2.027908e-07 1.3913993e-07 2.0406808e-08 -0.0065683092 0 1738700 -0.0065683092 -0.0065683092 -1.4162076e-08 -1.9915155e-07 1.3663466e-07 2.0030662e-08 -0.0065683092 0 1738800 -0.0065683093 -0.0065683093 -1.3915887e-08 -1.9560453e-07 1.3419296e-07 1.9663909e-08 -0.0065683093 0 1738900 -0.0065683093 -0.0065683093 -1.3675936e-08 -1.9214706e-07 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1.1289093e-07 1.6459202e-08 -0.0065683093 0 1739900 -0.0065683093 -0.0065683093 -1.1581038e-08 -1.6196102e-07 1.1103779e-07 1.6180121e-08 -0.0065683093 0 1740000 -0.0065683093 -0.0065683093 -1.1398572e-08 -1.5933286e-07 1.0922938e-07 1.5907762e-08 -0.0065683093 0 1740100 -0.0065683093 -0.0065683093 -1.1220462e-08 -1.5676775e-07 1.0746444e-07 1.5641923e-08 -0.0065683093 0 1740200 -0.0065683093 -0.0065683093 -1.1046585e-08 -1.5426389e-07 1.0574171e-07 1.5382429e-08 -0.0065683093 0 1740300 -0.0065683093 -0.0065683093 -1.0876812e-08 -1.5181957e-07 1.0406e-07 1.5129127e-08 -0.0065683093 0 1740400 -0.0065683094 -0.0065683094 -1.0711018e-08 -1.4943307e-07 1.0241818e-07 1.4881831e-08 -0.0065683094 0 1740500 -0.0065683094 -0.0065683094 -1.0549106e-08 -1.4710279e-07 1.008151e-07 1.4640373e-08 -0.0065683094 0 1740600 -0.0065683094 -0.0065683094 -1.0390964e-08 -1.4482714e-07 9.9249665e-08 1.4404589e-08 -0.0065683094 0 1740700 -0.0065683094 -0.0065683094 -1.0236473e-08 -1.426046e-07 9.772084e-08 1.4174343e-08 -0.0065683094 0 1740800 -0.0065683094 -0.0065683094 -1.0085538e-08 -1.4043368e-07 9.6227599e-08 1.3949471e-08 -0.0065683094 0 1740900 -0.0065683094 -0.0065683094 -9.9380579e-09 -1.3831293e-07 9.476893e-08 1.3729829e-08 -0.0065683094 0 1741000 -0.0065683094 -0.0065683094 -9.7939317e-09 -1.3624097e-07 9.3343893e-08 1.3515283e-08 -0.0065683094 0 1741100 -0.0065683094 -0.0065683094 -9.6530663e-09 -1.3421644e-07 9.1951543e-08 1.3305696e-08 -0.0065683094 0 1741200 -0.0065683094 -0.0065683094 -9.5153826e-09 -1.3223802e-07 9.0590976e-08 1.3100895e-08 -0.0065683094 0 1741300 -0.0065683094 -0.0065683094 -9.3807781e-09 -1.3030445e-07 8.9261318e-08 1.2900802e-08 -0.0065683094 0 1741400 -0.0065683094 -0.0065683094 -9.2491688e-09 -1.2841449e-07 8.796172e-08 1.2705263e-08 -0.0065683094 0 1741500 -0.0065683094 -0.0065683094 -9.1204782e-09 -1.2656695e-07 8.6691353e-08 1.2514163e-08 -0.0065683094 0 1741600 -0.0065683094 -0.0065683094 -8.9946276e-09 -1.2476067e-07 8.5449415e-08 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-0.0065683095 0 1742600 -0.0065683095 -0.0065683095 -7.8760533e-09 -1.0873516e-07 7.4434014e-08 1.0672989e-08 -0.0065683095 0 1742700 -0.0065683095 -0.0065683095 -7.7767417e-09 -1.0731534e-07 7.3458384e-08 1.0526727e-08 -0.0065683095 0 1742800 -0.0065683095 -0.0065683095 -7.6794824e-09 -1.0592527e-07 7.2503248e-08 1.0383575e-08 -0.0065683095 0 1742895 -0.0065683095 -0.0065683095 -7.5889301e-09 -1.0463158e-07 7.1614374e-08 1.0250411e-08 -0.0065683095 0 Loop time of 43.1344 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656830833278 -0.00656830948245 -0.00656830948249 Force two-norm initial, final = 2.6362e-06 2.13769e-07 Force max component initial, final = 2.14498e-06 4.6144e-08 Final line search alpha, max atom move = 1 4.6144e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.786 | 38.786 | 38.786 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84396 | 0.84396 | 0.84396 | 0.0 | 1.96 Output | 0.023535 | 0.023535 | 0.023535 | 0.0 | 0.05 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.30 Other | | 3.351 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742895 -0.0065685211 -0.0065685211 -0.00029182267 0.00040081474 -0.00041258894 -0.0008636938 -0.0065685211 0 1742900 -0.0065685211 -0.0065685211 -0.00014169674 0.00035417368 -0.00024896496 -0.00053029893 -0.0065685211 0 1743000 -0.0065685211 -0.0065685211 -5.1676024e-08 1.7149233e-07 -2.608208e-07 -6.56996e-08 -0.0065685211 0 1743100 -0.0065685212 -0.0065685212 -5.1158786e-08 -7.1489913e-07 4.9228509e-07 6.9137683e-08 -0.0065685212 0 1743200 -0.0065685212 -0.0065685212 -4.9813634e-08 -6.9927707e-07 4.8234882e-07 6.7487348e-08 -0.0065685212 0 1743300 -0.0065685213 -0.0065685213 -4.8510338e-08 -6.8179295e-07 4.7030638e-07 6.5955565e-08 -0.0065685213 0 1743400 -0.0065685213 -0.0065685213 -4.7250179e-08 -6.648216e-07 4.5861232e-07 6.4458736e-08 -0.0065685213 0 1743500 -0.0065685213 -0.0065685213 -4.6031504e-08 -6.4835346e-07 4.4726293e-07 6.299602e-08 -0.0065685213 0 1743600 -0.0065685213 -0.0065685213 -4.4852729e-08 -6.323726e-07 4.3624744e-07 6.1566977e-08 -0.0065685213 0 1743700 -0.0065685214 -0.0065685214 -4.3712331e-08 -6.1686361e-07 4.2555543e-07 6.0171184e-08 -0.0065685214 0 1743800 -0.0065685214 -0.0065685214 -4.2608869e-08 -6.0181154e-07 4.151768e-07 5.8808141e-08 -0.0065685214 0 1743900 -0.0065685214 -0.0065685214 -4.1540954e-08 -5.8720198e-07 4.0510176e-07 5.7477364e-08 -0.0065685214 0 1744000 -0.0065685215 -0.0065685215 -4.0507269e-08 -5.7302096e-07 3.9532083e-07 5.6178328e-08 -0.0065685215 0 1744100 -0.0065685215 -0.0065685215 -3.9506539e-08 -5.5925498e-07 3.8582486e-07 5.4910506e-08 -0.0065685215 0 1744200 -0.0065685215 -0.0065685215 -3.8537532e-08 -5.4589094e-07 3.7660498e-07 5.367336e-08 -0.0065685215 0 1744300 -0.0065685215 -0.0065685215 -3.7599102e-08 -5.3291623e-07 3.6765259e-07 5.246633e-08 -0.0065685215 0 1744400 -0.0065685215 -0.0065685215 -3.6690131e-08 -5.2031862e-07 3.5895938e-07 5.1288848e-08 -0.0065685215 0 1744500 -0.0065685216 -0.0065685216 -3.5809551e-08 -5.0808625e-07 3.5051727e-07 5.0140332e-08 -0.0065685216 0 1744600 -0.0065685216 -0.0065685216 -3.4956327e-08 -4.9620771e-07 3.4231849e-07 4.9020239e-08 -0.0065685216 0 1744700 -0.0065685216 -0.0065685216 -3.4129482e-08 -4.846719e-07 3.3435548e-07 4.7927974e-08 -0.0065685216 0 1744800 -0.0065685216 -0.0065685216 -3.3328068e-08 -4.734681e-07 3.2662094e-07 4.6862954e-08 -0.0065685216 0 1744900 -0.0065685216 -0.0065685216 -3.2551191e-08 -4.6258597e-07 3.1910779e-07 4.5824604e-08 -0.0065685216 0 1745000 -0.0065685217 -0.0065685217 -3.1797975e-08 -4.5201547e-07 3.118092e-07 4.4812352e-08 -0.0065685217 0 1745100 -0.0065685217 -0.0065685217 -3.1067592e-08 -4.4174689e-07 3.047185e-07 4.382561e-08 -0.0065685217 0 1745200 -0.0065685217 -0.0065685217 -3.0359238e-08 -4.3177084e-07 2.9782931e-07 4.2863816e-08 -0.0065685217 0 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1.1457727e-08 -0.0065685223 0 1752600 -0.0065685224 -0.0065685224 -8.4245813e-09 -1.169037e-07 8.0327382e-08 1.1302574e-08 -0.0065685224 0 1752700 -0.0065685224 -0.0065685224 -8.3203002e-09 -1.1540636e-07 7.9294713e-08 1.1150749e-08 -0.0065685224 0 1752800 -0.0065685224 -0.0065685224 -8.2181548e-09 -1.1394034e-07 7.8283704e-08 1.1002171e-08 -0.0065685224 0 1752895 -0.0065685224 -0.0065685224 -8.1230533e-09 -1.1257586e-07 7.7342768e-08 1.0863933e-08 -0.0065685224 0 Loop time of 43.0757 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065685210606 -0.00656852236976 -0.00656852236981 Force two-norm initial, final = 2.8099e-06 2.2756e-07 Force max component initial, final = 2.27957e-06 5.09325e-08 Final line search alpha, max atom move = 1 5.09325e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.754 | 38.754 | 38.754 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2224 | 1.2224 | 1.2224 | 0.0 | 2.84 Output | 0.023558 | 0.023558 | 0.023558 | 0.0 | 0.05 Modify | 0.047709 | 0.047709 | 0.047709 | 0.0 | 0.11 Other | | 3.028 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752895 -0.0065687461 -0.0065687461 -0.00030828548 0.00042826393 -0.0004403148 -0.00091280556 -0.0065687461 0 1752900 -0.0065687461 -0.0065687461 -0.0001496874 0.00037779761 -0.00026635452 -0.0005605053 -0.0065687461 0 1753000 -0.0065687462 -0.0065687462 -5.3988498e-08 1.9833764e-07 -2.8825568e-07 -7.2047449e-08 -0.0065687462 0 1753100 -0.0065687463 -0.0065687463 -5.3454536e-08 -7.4897802e-07 5.1770237e-07 7.091204e-08 -0.0065687463 0 1753200 -0.0065687463 -0.0065687463 -5.2049309e-08 -7.3274185e-07 5.0735257e-07 6.9241351e-08 -0.0065687463 0 1753300 -0.0065687463 -0.0065687463 -5.0688102e-08 -7.1450101e-07 4.9474426e-07 6.769244e-08 -0.0065687463 0 1753400 -0.0065687464 -0.0065687464 -4.9372229e-08 -6.9679428e-07 4.8249992e-07 6.6177669e-08 -0.0065687464 0 1753500 -0.0065687464 -0.0065687464 -4.8099952e-08 -6.7961192e-07 4.7061581e-07 6.4696256e-08 -0.0065687464 0 1753600 -0.0065687464 -0.0065687464 -4.6869589e-08 -6.6293737e-07 4.5908074e-07 6.324787e-08 -0.0065687464 0 1753700 -0.0065687465 -0.0065687465 -4.5679513e-08 -6.4675453e-07 4.4788382e-07 6.1832177e-08 -0.0065687465 0 1753800 -0.0065687465 -0.0065687465 -4.4528202e-08 -6.3104789e-07 4.370145e-07 6.0448782e-08 -0.0065687465 0 1753900 -0.0065687465 -0.0065687465 -4.3414188e-08 -6.1580244e-07 4.2646262e-07 5.9097263e-08 -0.0065687465 0 1754000 -0.0065687466 -0.0065687466 -4.2336068e-08 -6.0100362e-07 4.1621824e-07 5.7777172e-08 -0.0065687466 0 1754100 -0.0065687466 -0.0065687466 -4.129248e-08 -5.8663737e-07 4.0627185e-07 5.6488071e-08 -0.0065687466 0 1754200 -0.0065687466 -0.0065687466 -4.0282165e-08 -5.7269009e-07 3.9661416e-07 5.5229438e-08 -0.0065687466 0 1754300 -0.0065687466 -0.0065687466 -3.9303872e-08 -5.5914863e-07 3.872362e-07 5.4000809e-08 -0.0065687466 0 1754400 -0.0065687467 -0.0065687467 -3.8356423e-08 -5.4600023e-07 3.7812931e-07 5.2801653e-08 -0.0065687467 0 1754500 -0.0065687467 -0.0065687467 -3.74387e-08 -5.3323259e-07 3.6928506e-07 5.1631435e-08 -0.0065687467 0 1754600 -0.0065687467 -0.0065687467 -3.6549614e-08 -5.2083379e-07 3.6069531e-07 5.0489633e-08 -0.0065687467 0 1754700 -0.0065687467 -0.0065687467 -3.5688127e-08 -5.0879229e-07 3.523522e-07 4.9375715e-08 -0.0065687467 0 1754800 -0.0065687468 -0.0065687468 -3.4853248e-08 -4.9709694e-07 3.4424808e-07 4.8289113e-08 -0.0065687468 0 1754900 -0.0065687468 -0.0065687468 -3.4044026e-08 -4.8573696e-07 3.3637558e-07 4.7229304e-08 -0.0065687468 0 1755000 -0.0065687468 -0.0065687468 -3.3259536e-08 -4.7470186e-07 3.2872753e-07 4.619573e-08 -0.0065687468 0 1755100 -0.0065687468 -0.0065687468 -3.2498904e-08 -4.6398157e-07 3.2129701e-07 4.5187841e-08 -0.0065687468 0 1755200 -0.0065687468 -0.0065687468 -3.1761298e-08 -4.5356629e-07 3.1407732e-07 4.4205081e-08 -0.0065687468 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-0.0065687475 0 1761700 -0.0065687475 -0.0065687475 -1.0025928e-08 -1.4024601e-07 9.678975e-08 1.3378475e-08 -0.0065687475 0 1761800 -0.0065687475 -0.0065687475 -9.8943095e-09 -1.3834032e-07 9.5469624e-08 1.3187764e-08 -0.0065687475 0 1761900 -0.0065687475 -0.0065687475 -9.765527e-09 -1.3647636e-07 9.4178476e-08 1.3001302e-08 -0.0065687475 0 1762000 -0.0065687475 -0.0065687475 -9.6394976e-09 -1.3465299e-07 9.2915523e-08 1.2818976e-08 -0.0065687475 0 1762100 -0.0065687476 -0.0065687476 -9.5161576e-09 -1.3286913e-07 9.168e-08 1.2640662e-08 -0.0065687476 0 1762200 -0.0065687476 -0.0065687476 -9.3954275e-09 -1.3112372e-07 9.0471167e-08 1.2466276e-08 -0.0065687476 0 1762300 -0.0065687476 -0.0065687476 -9.2772374e-09 -1.2941572e-07 8.9288315e-08 1.2295696e-08 -0.0065687476 0 1762400 -0.0065687476 -0.0065687476 -9.1615192e-09 -1.2774414e-07 8.8130753e-08 1.2128835e-08 -0.0065687476 0 1762500 -0.0065687476 -0.0065687476 -9.0482107e-09 -1.2610802e-07 8.6997803e-08 1.1965584e-08 -0.0065687476 0 1762600 -0.0065687476 -0.0065687476 -8.937247e-09 -1.245064e-07 8.5888809e-08 1.1805848e-08 -0.0065687476 0 1762700 -0.0065687476 -0.0065687476 -8.8285629e-09 -1.2293838e-07 8.4803138e-08 1.1649551e-08 -0.0065687476 0 1762800 -0.0065687476 -0.0065687476 -8.7221008e-09 -1.2140306e-07 8.3740183e-08 1.1496579e-08 -0.0065687476 0 1762895 -0.0065687476 -0.0065687476 -8.622969e-09 -1.1997404e-07 8.2750862e-08 1.135427e-08 -0.0065687476 0 Loop time of 43.0461 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656874611739 -0.00656874760524 -0.0065687476053 Force two-norm initial, final = 2.97935e-06 2.43717e-07 Force max component initial, final = 2.40915e-06 5.56373e-08 Final line search alpha, max atom move = 1 5.56373e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.314 | 38.314 | 38.314 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2015 | 1.2015 | 1.2015 | 0.0 | 2.79 Output | 0.023678 | 0.023678 | 0.023678 | 0.0 | 0.06 Modify | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.21 Other | | 3.414 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762895 -0.0065689831 -0.0065689831 -0.00032404141 0.00045563707 -0.00046789874 -0.00095986255 -0.0065689831 0 1762900 -0.0065689831 -0.0065689831 -0.00015733421 0.00040123822 -0.00028378397 -0.0005894569 -0.0065689831 0 1763000 -0.0065689832 -0.0065689832 -5.6014519e-08 2.2857823e-07 -3.1791293e-07 -7.8708859e-08 -0.0065689832 0 1763100 -0.0065689832 -0.0065689832 -5.5468146e-08 -7.7954963e-07 5.4101572e-07 7.2129463e-08 -0.0065689832 0 1763200 -0.0065689833 -0.0065689833 -5.4010022e-08 -7.627861e-07 5.3030442e-07 7.0451614e-08 -0.0065689833 0 1763300 -0.0065689833 -0.0065689833 -5.2597871e-08 -7.4387294e-07 5.1718126e-07 6.8898067e-08 -0.0065689833 0 1763400 -0.0065689833 -0.0065689833 -5.1233068e-08 -7.2551274e-07 5.0443608e-07 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-0.0065689847 -0.0065689847 -9.410486e-09 -1.3149803e-07 9.1087488e-08 1.2179085e-08 -0.0065689847 0 1772700 -0.0065689847 -0.0065689847 -9.2980157e-09 -1.2986659e-07 8.9953143e-08 1.20194e-08 -0.0065689847 0 1772800 -0.0065689847 -0.0065689847 -9.187829e-09 -1.2826911e-07 8.8842485e-08 1.1863143e-08 -0.0065689847 0 1772895 -0.0065689847 -0.0065689847 -9.0852229e-09 -1.2678215e-07 8.780872e-08 1.1717764e-08 -0.0065689847 0 Loop time of 43.0323 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656898305123 -0.00656898473567 -0.00656898473573 Force two-norm initial, final = 3.14415e-06 2.61729e-07 Force max component initial, final = 2.53329e-06 6.02446e-08 Final line search alpha, max atom move = 1 6.02446e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.572 | 38.572 | 38.572 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87978 | 0.87978 | 0.87978 | 0.0 | 2.04 Output | 0.0032237 | 0.0032237 | 0.0032237 | 0.0 | 0.01 Modify | 0.088329 | 0.088329 | 0.088329 | 0.0 | 0.21 Other | | 3.489 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772895 -0.0065692314 -0.0065692314 -0.00033903467 0.00048292246 -0.0004953246 -0.0010047019 -0.0065692314 0 1772900 -0.0065692314 -0.0065692314 -0.00016461007 0.00042447625 -0.0003012526 -0.00061705385 -0.0065692314 0 1773000 -0.0065692315 -0.0065692315 -5.773848e-08 2.6237313e-07 -3.4992394e-07 -8.5664627e-08 -0.0065692315 0 1773100 -0.0065692315 -0.0065692315 -5.7184264e-08 -8.0642232e-07 5.6208422e-07 7.2785309e-08 -0.0065692315 0 1773200 -0.0065692316 -0.0065692316 -5.5680807e-08 -7.892222e-07 5.5106643e-07 7.1113355e-08 -0.0065692316 0 1773300 -0.0065692316 -0.0065692316 -5.4225094e-08 -7.6972515e-07 5.3748235e-07 6.9567514e-08 -0.0065692316 0 1773400 -0.0065692317 -0.0065692317 -5.2818513e-08 -7.5079727e-07 5.2428871e-07 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-2.040976e-07 1.4221183e-07 1.882257e-08 -0.006569233 0 1779900 -0.006569233 -0.006569233 -1.4138133e-08 -2.0091277e-07 1.3998431e-07 1.8514062e-08 -0.006569233 0 1780000 -0.006569233 -0.006569233 -1.3927024e-08 -1.978042e-07 1.3781021e-07 1.8212917e-08 -0.006569233 0 1780100 -0.006569233 -0.006569233 -1.3720915e-08 -1.9476971e-07 1.3568801e-07 1.7918958e-08 -0.006569233 0 1780200 -0.006569233 -0.006569233 -1.3519662e-08 -1.9180721e-07 1.3361624e-07 1.7631987e-08 -0.006569233 0 1780300 -0.006569233 -0.006569233 -1.332313e-08 -1.8891468e-07 1.3159348e-07 1.7351809e-08 -0.006569233 0 1780400 -0.006569233 -0.006569233 -1.3131176e-08 -1.8609012e-07 1.2961835e-07 1.7078242e-08 -0.006569233 0 1780500 -0.0065692331 -0.0065692331 -1.2943673e-08 -1.8333164e-07 1.2768951e-07 1.6811112e-08 -0.0065692331 0 1780600 -0.0065692331 -0.0065692331 -1.2760489e-08 -1.8063739e-07 1.2580567e-07 1.6550253e-08 -0.0065692331 0 1780700 -0.0065692331 -0.0065692331 -1.2581518e-08 -1.7800558e-07 1.2396556e-07 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-0.0065692332 0 1781700 -0.0065692332 -0.0065692332 -1.0998342e-08 -1.547635e-07 1.077195e-07 1.4048972e-08 -0.0065692332 0 1781800 -0.0065692332 -0.0065692332 -1.085848e-08 -1.5271448e-07 1.0628768e-07 1.385136e-08 -0.0065692332 0 1781900 -0.0065692332 -0.0065692332 -1.0721617e-08 -1.5071017e-07 1.0488718e-07 1.3658135e-08 -0.0065692332 0 1782000 -0.0065692332 -0.0065692332 -1.058767e-08 -1.4874936e-07 1.0351714e-07 1.3469209e-08 -0.0065692332 0 1782100 -0.0065692332 -0.0065692332 -1.0456563e-08 -1.4683089e-07 1.0217676e-07 1.3284436e-08 -0.0065692332 0 1782200 -0.0065692332 -0.0065692332 -1.0328202e-08 -1.449536e-07 1.0086523e-07 1.310376e-08 -0.0065692332 0 1782300 -0.0065692332 -0.0065692332 -1.0202528e-08 -1.4311639e-07 9.9581784e-08 1.2927021e-08 -0.0065692332 0 1782400 -0.0065692332 -0.0065692332 -1.007947e-08 -1.4131822e-07 9.8325676e-08 1.2754139e-08 -0.0065692332 0 1782500 -0.0065692332 -0.0065692332 -9.9589606e-09 -1.3955804e-07 9.7096165e-08 1.2584993e-08 -0.0065692332 0 1782600 -0.0065692332 -0.0065692332 -9.8409282e-09 -1.3783486e-07 9.589257e-08 1.2419503e-08 -0.0065692332 0 1782700 -0.0065692333 -0.0065692333 -9.7252976e-09 -1.3614766e-07 9.4714192e-08 1.2257577e-08 -0.0065692333 0 1782800 -0.0065692333 -0.0065692333 -9.6120186e-09 -1.3449553e-07 9.3560369e-08 1.209911e-08 -0.0065692333 0 1782895 -0.0065692333 -0.0065692333 -9.5065246e-09 -1.3295765e-07 9.2486381e-08 1.1951693e-08 -0.0065692333 0 Loop time of 42.9075 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656923136869 -0.00656923326606 -0.00656923326614 Force two-norm initial, final = 3.30391e-06 2.81138e-07 Force max component initial, final = 2.65158e-06 6.47403e-08 Final line search alpha, max atom move = 1 6.47403e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.622 | 38.622 | 38.622 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98503 | 0.98503 | 0.98503 | 0.0 | 2.30 Output | 0.0031495 | 0.0031495 | 0.0031495 | 0.0 | 0.01 Modify | 0.031296 | 0.031296 | 0.031296 | 0.0 | 0.07 Other | | 3.266 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782895 -0.0065694905 -0.0065694905 -0.0003532072 0.00051010616 -0.00052257396 -0.0010471538 -0.0065694905 0 1782900 -0.0065694906 -0.0065694906 -0.00017148677 0.00044749024 -0.00031875847 -0.00064319209 -0.0065694906 0 1783000 -0.0065694907 -0.0065694907 -5.9146482e-08 2.9986478e-07 -3.844141e-07 -9.2890118e-08 -0.0065694907 0 1783100 -0.0065694907 -0.0065694907 -5.8589215e-08 -8.2941414e-07 5.8076765e-07 7.2878842e-08 -0.0065694907 0 1783200 -0.0065694908 -0.0065694908 -5.7048389e-08 -8.11872e-07 5.6950125e-07 7.1225587e-08 -0.0065694908 0 1783300 -0.0065694908 -0.0065694908 -5.5556842e-08 -7.9188326e-07 5.5551321e-07 6.9699523e-08 -0.0065694908 0 1783400 -0.0065694909 -0.0065694909 -5.4115991e-08 -7.724772e-07 5.4192636e-07 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-0.0065694925 0 1791700 -0.0065694925 -0.0065694925 -1.1407291e-08 -1.6087856e-07 1.1249043e-07 1.4166262e-08 -0.0065694925 0 1791800 -0.0065694926 -0.0065694926 -1.1264506e-08 -1.5877233e-07 1.1101157e-07 1.3967241e-08 -0.0065694926 0 1791900 -0.0065694926 -0.0065694926 -1.1124778e-08 -1.5671198e-07 1.09565e-07 1.3772648e-08 -0.0065694926 0 1792000 -0.0065694926 -0.0065694926 -1.098801e-08 -1.5469627e-07 1.0814986e-07 1.3582379e-08 -0.0065694926 0 1792100 -0.0065694926 -0.0065694926 -1.0854127e-08 -1.5272401e-07 1.067653e-07 1.3396322e-08 -0.0065694926 0 1792200 -0.0065694926 -0.0065694926 -1.072306e-08 -1.5079403e-07 1.054105e-07 1.3214351e-08 -0.0065694926 0 1792300 -0.0065694926 -0.0065694926 -1.059472e-08 -1.489052e-07 1.0408466e-07 1.3036375e-08 -0.0065694926 0 1792400 -0.0065694926 -0.0065694926 -1.0469048e-08 -1.4705642e-07 1.02787e-07 1.2862277e-08 -0.0065694926 0 1792500 -0.0065694926 -0.0065694926 -1.0345956e-08 -1.4524665e-07 1.0151681e-07 1.2691965e-08 -0.0065694926 0 1792600 -0.0065694926 -0.0065694926 -1.0225384e-08 -1.4347482e-07 1.0027332e-07 1.2525342e-08 -0.0065694926 0 1792700 -0.0065694926 -0.0065694926 -1.0107274e-08 -1.4173996e-07 9.9055847e-08 1.2362294e-08 -0.0065694926 0 1792800 -0.0065694926 -0.0065694926 -9.9915507e-09 -1.4004109e-07 9.78637e-08 1.2202742e-08 -0.0065694926 0 1792895 -0.0065694927 -0.0065694927 -9.8837592e-09 -1.3845963e-07 9.675402e-08 1.2054332e-08 -0.0065694927 0 Loop time of 42.9638 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656949053244 -0.00656949265728 -0.00656949265738 Force two-norm initial, final = 3.45821e-06 3.01552e-07 Force max component initial, final = 2.76356e-06 6.91098e-08 Final line search alpha, max atom move = 1 6.91098e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.334 | 38.334 | 38.334 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1082 | 1.1082 | 1.1082 | 0.0 | 2.58 Output | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.01 Modify | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.12 Other | | 3.466 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792895 -0.00656976 -0.00656976 -0.00036649862 0.00053717176 -0.00054962598 -0.0010870416 -0.00656976 0 1792900 -0.00656976 -0.00656976 -0.00017793501 0.00047025639 -0.00033629827 -0.00066776313 -0.00656976 0 1793000 -0.0065697601 -0.0065697601 -6.0226553e-08 3.4117651e-07 -4.2150128e-07 -1.003549e-07 -0.0065697601 0 1793100 -0.0065697602 -0.0065697602 -5.9671165e-08 -8.4835463e-07 5.9692753e-07 7.2413601e-08 -0.0065697602 0 1793200 -0.0065697602 -0.0065697602 -5.8101285e-08 -8.3056857e-07 5.8547327e-07 7.0791438e-08 -0.0065697602 0 1793300 -0.0065697603 -0.0065697603 -5.6581965e-08 -8.1018386e-07 5.7114112e-07 6.9296848e-08 -0.0065697603 0 1793400 -0.0065697603 -0.0065697603 -5.5114649e-08 -7.9039254e-07 5.5721915e-07 6.7829442e-08 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0 1794400 -0.0065697608 -0.0065697608 -4.2884342e-08 -6.2173341e-07 4.3843477e-07 5.464561e-08 -0.0065697608 0 1794500 -0.0065697608 -0.0065697608 -4.1869657e-08 -6.0744287e-07 4.283591e-07 5.34748e-08 -0.0065697608 0 1794600 -0.0065697609 -0.0065697609 -4.0887239e-08 -5.9356344e-07 4.1857175e-07 5.2329967e-08 -0.0065697609 0 1794700 -0.0065697609 -0.0065697609 -3.9935873e-08 -5.800823e-07 4.0906386e-07 5.1210817e-08 -0.0065697609 0 1794800 -0.0065697609 -0.0065697609 -3.9014402e-08 -5.6698707e-07 3.9982686e-07 5.011701e-08 -0.0065697609 0 1794900 -0.006569761 -0.006569761 -3.8121726e-08 -5.5426577e-07 3.9085239e-07 4.9048199e-08 -0.006569761 0 1795000 -0.006569761 -0.006569761 -3.7256788e-08 -5.419068e-07 3.8213243e-07 4.8004001e-08 -0.006569761 0 1795100 -0.006569761 -0.006569761 -3.6418563e-08 -5.2989889e-07 3.7365915e-07 4.698405e-08 -0.006569761 0 1795200 -0.0065697611 -0.0065697611 -3.5606092e-08 -5.1823123e-07 3.6542503e-07 4.5987929e-08 -0.0065697611 0 1795300 -0.0065697611 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1.5333384e-07 1.8946576e-08 -0.006569762 0 1799900 -0.006569762 -0.006569762 -1.5009241e-08 -2.1463624e-07 1.5097277e-07 1.8635752e-08 -0.006569762 0 1800000 -0.006569762 -0.006569762 -1.4790956e-08 -2.1137337e-07 1.4866815e-07 1.8332352e-08 -0.006569762 0 1800100 -0.006569762 -0.006569762 -1.4577842e-08 -2.0818809e-07 1.4641841e-07 1.8036148e-08 -0.006569762 0 1800200 -0.006569762 -0.006569762 -1.4369714e-08 -2.0507815e-07 1.4422199e-07 1.7747014e-08 -0.006569762 0 1800300 -0.006569762 -0.006569762 -1.416645e-08 -2.0204147e-07 1.4207741e-07 1.7464713e-08 -0.006569762 0 1800400 -0.006569762 -0.006569762 -1.3967922e-08 -1.9907599e-07 1.3998317e-07 1.7189052e-08 -0.006569762 0 1800500 -0.006569762 -0.006569762 -1.3773972e-08 -1.961797e-07 1.379379e-07 1.6919882e-08 -0.006569762 0 1800600 -0.0065697621 -0.0065697621 -1.3584476e-08 -1.9335066e-07 1.3594021e-07 1.6657024e-08 -0.0065697621 0 1800700 -0.0065697621 -0.0065697621 -1.3399309e-08 -1.90587e-07 1.3398878e-07 1.6400299e-08 -0.0065697621 0 1800800 -0.0065697621 -0.0065697621 -1.3218345e-08 -1.8788692e-07 1.3208232e-07 1.6149558e-08 -0.0065697621 0 1800900 -0.0065697621 -0.0065697621 -1.3041466e-08 -1.8524862e-07 1.3021959e-07 1.5904636e-08 -0.0065697621 0 1801000 -0.0065697621 -0.0065697621 -1.2868564e-08 -1.8267042e-07 1.2839936e-07 1.566536e-08 -0.0065697621 0 1801100 -0.0065697621 -0.0065697621 -1.2699515e-08 -1.8015064e-07 1.2662049e-07 1.5431611e-08 -0.0065697621 0 1801200 -0.0065697621 -0.0065697621 -1.2534218e-08 -1.7768768e-07 1.248818e-07 1.5203226e-08 -0.0065697621 0 1801300 -0.0065697621 -0.0065697621 -1.2372568e-08 -1.7527998e-07 1.2318222e-07 1.4980057e-08 -0.0065697621 0 1801400 -0.0065697622 -0.0065697622 -1.2214467e-08 -1.7292603e-07 1.2152066e-07 1.4761971e-08 -0.0065697622 0 1801500 -0.0065697622 -0.0065697622 -1.2059809e-08 -1.7062435e-07 1.1989609e-07 1.4548833e-08 -0.0065697622 0 1801600 -0.0065697622 -0.0065697622 -1.1908507e-08 -1.6837353e-07 1.183075e-07 1.4340515e-08 -0.0065697622 0 1801700 -0.0065697622 -0.0065697622 -1.1760466e-08 -1.6617219e-07 1.1675391e-07 1.4136885e-08 -0.0065697622 0 1801800 -0.0065697622 -0.0065697622 -1.1615596e-08 -1.6401898e-07 1.1523438e-07 1.3937816e-08 -0.0065697622 0 1801900 -0.0065697622 -0.0065697622 -1.1473808e-08 -1.619126e-07 1.1374798e-07 1.3743204e-08 -0.0065697622 0 1802000 -0.0065697622 -0.0065697622 -1.133502e-08 -1.5985179e-07 1.1229382e-07 1.3552911e-08 -0.0065697622 0 1802100 -0.0065697622 -0.0065697622 -1.1199151e-08 -1.5783534e-07 1.1087104e-07 1.3366844e-08 -0.0065697622 0 1802200 -0.0065697622 -0.0065697622 -1.106613e-08 -1.5586205e-07 1.094788e-07 1.318486e-08 -0.0065697622 0 1802300 -0.0065697623 -0.0065697623 -1.0935867e-08 -1.5393076e-07 1.0811627e-07 1.3006884e-08 -0.0065697623 0 1802400 -0.0065697623 -0.0065697623 -1.0808302e-08 -1.5204038e-07 1.0678267e-07 1.2832796e-08 -0.0065697623 0 1802500 -0.0065697623 -0.0065697623 -1.0683352e-08 -1.501898e-07 1.0547724e-07 1.2662495e-08 -0.0065697623 0 1802600 -0.0065697623 -0.0065697623 -1.0560953e-08 -1.4837798e-07 1.0419922e-07 1.2495896e-08 -0.0065697623 0 1802700 -0.0065697623 -0.0065697623 -1.0441036e-08 -1.4660388e-07 1.0294789e-07 1.2332883e-08 -0.0065697623 0 1802800 -0.0065697623 -0.0065697623 -1.0323538e-08 -1.4486653e-07 1.0172256e-07 1.2173359e-08 -0.0065697623 0 1802895 -0.0065697623 -0.0065697623 -1.0214098e-08 -1.4324921e-07 1.0058194e-07 1.2024982e-08 -0.0065697623 0 Loop time of 43.0234 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065697599587 -0.00656976232354 -0.00656976232365 Force two-norm initial, final = 3.60663e-06 3.22638e-07 Force max component initial, final = 2.86876e-06 7.33381e-08 Final line search alpha, max atom move = 1 7.33381e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.903 | 38.903 | 38.903 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97332 | 0.97332 | 0.97332 | 0.0 | 2.26 Output | 0.023675 | 0.023675 | 0.023675 | 0.0 | 0.06 Modify | 0.031306 | 0.031306 | 0.031306 | 0.0 | 0.07 Other | | 3.093 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802895 -0.006570039 -0.006570039 -0.00037884612 0.0005641002 -0.00057645722 -0.0011241813 -0.006570039 0 1802900 -0.0065700391 -0.0065700391 -0.0001839243 0.00049274832 -0.00035386721 -0.00069065401 -0.0065700391 0 1803000 -0.0065700392 -0.0065700392 -6.0968855e-08 3.8640974e-07 -4.6129405e-07 -1.0802226e-07 -0.0065700392 0 1803100 -0.0065700392 -0.0065700392 -6.0420434e-08 -8.6308713e-07 6.1042832e-07 7.1397508e-08 -0.0065700392 0 1803200 -0.0065700393 -0.0065700393 -5.8830077e-08 -8.4515839e-07 5.9884973e-07 6.9818427e-08 -0.0065700393 0 1803300 -0.0065700394 -0.0065700394 -5.7291318e-08 -8.2447667e-07 5.8423614e-07 6.8366568e-08 -0.0065700394 0 1803400 -0.0065700394 -0.0065700394 -5.5805609e-08 -8.0439612e-07 5.7003992e-07 6.6939378e-08 -0.0065700394 0 1803500 -0.0065700395 -0.0065700395 -5.4370794e-08 -7.8490725e-07 5.5625817e-07 6.5536701e-08 -0.0065700395 0 1803600 -0.0065700395 -0.0065700395 -5.2984803e-08 -7.6599143e-07 5.4287814e-07 6.4158881e-08 -0.0065700395 0 1803700 -0.0065700396 -0.0065700396 -5.1645674e-08 -7.4763064e-07 5.2988744e-07 6.2806178e-08 -0.0065700396 0 1803800 -0.0065700396 -0.0065700396 -5.0351536e-08 -7.2980741e-07 5.1727403e-07 6.1478779e-08 -0.0065700396 0 1803900 -0.0065700397 -0.0065700397 -4.9100591e-08 -7.1250489e-07 5.0502629e-07 6.0176828e-08 -0.0065700397 0 1804000 -0.0065700397 -0.0065700397 -4.7891136e-08 -6.9570672e-07 4.9313294e-07 5.8900371e-08 -0.0065700397 0 1804100 -0.0065700398 -0.0065700398 -4.6721543e-08 -6.7939709e-07 4.8158306e-07 5.764941e-08 -0.0065700398 0 1804200 -0.0065700398 -0.0065700398 -4.559026e-08 -6.6356074e-07 4.7036607e-07 5.6423889e-08 -0.0065700398 0 1804300 -0.0065700399 -0.0065700399 -4.4495796e-08 -6.4818283e-07 4.5947171e-07 5.5223723e-08 -0.0065700399 0 1804400 -0.0065700399 -0.0065700399 -4.3436747e-08 -6.3324906e-07 4.4889006e-07 5.4048754e-08 -0.0065700399 0 1804500 -0.00657004 -0.00657004 -4.2411741e-08 -6.1874557e-07 4.3861152e-07 5.2898828e-08 -0.00657004 0 1804600 -0.00657004 -0.00657004 -4.1419497e-08 -6.0465895e-07 4.2862674e-07 5.1773718e-08 -0.00657004 0 1804700 -0.00657004 -0.00657004 -4.045878e-08 -5.9097625e-07 4.1892672e-07 5.067319e-08 -0.00657004 0 1804800 -0.0065700401 -0.0065700401 -3.9528398e-08 -5.7768487e-07 4.0950271e-07 4.9596971e-08 -0.0065700401 0 1804900 -0.0065700401 -0.0065700401 -3.8627216e-08 -5.6477269e-07 4.0034626e-07 4.8544781e-08 -0.0065700401 0 1805000 -0.0065700401 -0.0065700401 -3.7754163e-08 -5.5222794e-07 3.9144916e-07 4.7516294e-08 -0.0065700401 0 1805100 -0.0065700402 -0.0065700402 -3.6908206e-08 -5.4003927e-07 3.8280346e-07 4.6511193e-08 -0.0065700402 0 1805200 -0.0065700402 -0.0065700402 -3.6088334e-08 -5.2819562e-07 3.7440149e-07 4.5529131e-08 -0.0065700402 0 1805300 -0.0065700402 -0.0065700402 -3.529361e-08 -5.1668637e-07 3.6623578e-07 4.4569752e-08 -0.0065700402 0 1805400 -0.0065700403 -0.0065700403 -3.4523116e-08 -5.0550117e-07 3.5829914e-07 4.3632685e-08 -0.0065700403 0 1805500 -0.0065700403 -0.0065700403 -3.3775988e-08 -4.9463007e-07 3.5058455e-07 4.2717552e-08 -0.0065700403 0 1805600 -0.0065700403 -0.0065700403 -3.3051381e-08 -4.8406337e-07 3.4308527e-07 4.1823961e-08 -0.0065700403 0 1805700 -0.0065700404 -0.0065700404 -3.2348496e-08 -4.7379175e-07 3.3579473e-07 4.0951539e-08 -0.0065700404 0 1805800 -0.0065700404 -0.0065700404 -3.1666565e-08 -4.6380615e-07 3.2870658e-07 4.0099873e-08 -0.0065700404 0 1805900 -0.0065700404 -0.0065700404 -3.1004847e-08 -4.5409778e-07 3.2181468e-07 3.9268564e-08 -0.0065700404 0 1806000 -0.0065700404 -0.0065700404 -3.0362641e-08 -4.4465819e-07 3.1511307e-07 3.8457202e-08 -0.0065700404 0 1806100 -0.0065700405 -0.0065700405 -2.9739261e-08 -4.3547917e-07 3.0859597e-07 3.7665413e-08 -0.0065700405 0 1806200 -0.0065700405 -0.0065700405 -2.9134057e-08 -4.2655276e-07 3.0225782e-07 3.689277e-08 -0.0065700405 0 1806300 -0.0065700405 -0.0065700405 -2.8546399e-08 -4.1787126e-07 2.9609318e-07 3.6138877e-08 -0.0065700405 0 1806400 -0.0065700406 -0.0065700406 -2.797569e-08 -4.0942723e-07 2.9009683e-07 3.5403326e-08 -0.0065700406 0 1806500 -0.0065700406 -0.0065700406 -2.7421354e-08 -4.0121345e-07 2.8426368e-07 3.4685714e-08 -0.0065700406 0 1806600 -0.0065700406 -0.0065700406 -2.6882828e-08 -3.9322296e-07 2.7858882e-07 3.3985656e-08 -0.0065700406 0 1806700 -0.0065700406 -0.0065700406 -2.6359581e-08 -3.8544898e-07 2.7306749e-07 3.3302751e-08 -0.0065700406 0 1806800 -0.0065700407 -0.0065700407 -2.5851101e-08 -3.7788498e-07 2.6769507e-07 3.2636609e-08 -0.0065700407 0 1806900 -0.0065700407 -0.0065700407 -2.5356885e-08 -3.7052461e-07 2.6246709e-07 3.1986863e-08 -0.0065700407 0 1807000 -0.0065700407 -0.0065700407 -2.4876466e-08 -3.6336175e-07 2.5737924e-07 3.1353109e-08 -0.0065700407 0 1807100 -0.0065700407 -0.0065700407 -2.4409382e-08 -3.5639045e-07 2.5242732e-07 3.0734985e-08 -0.0065700407 0 1807200 -0.0065700407 -0.0065700407 -2.3955209e-08 -3.4960497e-07 2.4760725e-07 3.0132092e-08 -0.0065700407 0 1807300 -0.0065700408 -0.0065700408 -2.3513507e-08 -3.4299972e-07 2.4291511e-07 2.9544094e-08 -0.0065700408 0 1807400 -0.0065700408 -0.0065700408 -2.3083869e-08 -3.3656934e-07 2.383471e-07 2.8970631e-08 -0.0065700408 0 1807500 -0.0065700408 -0.0065700408 -2.2665912e-08 -3.3030858e-07 2.3389951e-07 2.841133e-08 -0.0065700408 0 1807600 -0.0065700408 -0.0065700408 -2.2259249e-08 -3.2421239e-07 2.2956879e-07 2.7865857e-08 -0.0065700408 0 1807700 -0.0065700408 -0.0065700408 -2.1863523e-08 -3.1827589e-07 2.2535145e-07 2.733387e-08 -0.0065700408 0 1807800 -0.0065700409 -0.0065700409 -2.147837e-08 -3.124943e-07 2.2124415e-07 2.6815042e-08 -0.0065700409 0 1807900 -0.0065700409 -0.0065700409 -2.1103472e-08 -3.0686307e-07 2.1724363e-07 2.630902e-08 -0.0065700409 0 1808000 -0.0065700409 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1.0894709e-07 1.2497074e-08 -0.0065700416 0 1812600 -0.0065700416 -0.0065700416 -1.0844981e-08 -1.5250679e-07 1.076402e-07 1.2331648e-08 -0.0065700416 0 1812700 -0.0065700416 -0.0065700416 -1.0723971e-08 -1.5070226e-07 1.0636056e-07 1.2169796e-08 -0.0065700416 0 1812800 -0.0065700416 -0.0065700416 -1.0605385e-08 -1.4893504e-07 1.0510745e-07 1.2011436e-08 -0.0065700416 0 1812895 -0.0065700416 -0.0065700416 -1.0494922e-08 -1.4728985e-07 1.0394096e-07 1.1864131e-08 -0.0065700416 0 Loop time of 43.1398 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657003901468 -0.00657004162974 -0.00657004162986 Force two-norm initial, final = 3.74874e-06 3.44113e-07 Force max component initial, final = 2.9667e-06 7.74096e-08 Final line search alpha, max atom move = 1 7.74096e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.838 | 38.838 | 38.838 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1004 | 1.1004 | 1.1004 | 0.0 | 2.55 Output | 0.023574 | 0.023574 | 0.023574 | 0.0 | 0.05 Modify | 0.068133 | 0.068133 | 0.068133 | 0.0 | 0.16 Other | | 3.109 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812895 -0.006570327 -0.006570327 -0.00039018448 0.00059086952 -0.00060304145 -0.0011583815 -0.006570327 0 1812900 -0.0065703271 -0.0065703271 -0.00018942302 0.00051493694 -0.00037145886 -0.00071174713 -0.0065703271 0 1813000 -0.0065703272 -0.0065703272 -6.1365935e-08 4.3564071e-07 -5.0388964e-07 -1.1584888e-07 -0.0065703272 0 1813100 -0.0065703273 -0.0065703273 -6.0829627e-08 -8.7347123e-07 6.2113897e-07 6.9843377e-08 -0.0065703273 0 1813200 -0.0065703273 -0.0065703273 -5.9227617e-08 -8.5550376e-07 6.0950216e-07 6.8318748e-08 -0.0065703273 0 1813300 -0.0065703274 -0.0065703274 -5.7677962e-08 -8.3462681e-07 5.9467257e-07 6.6920345e-08 -0.0065703274 0 1813400 -0.0065703275 -0.0065703275 -5.6182137e-08 -8.1435587e-07 5.8026562e-07 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-1.7639915e-07 1.2524311e-07 1.3841034e-08 -0.0065703297 0 1821700 -0.0065703297 -0.0065703297 -1.2288659e-08 -1.7413488e-07 1.2362739e-07 1.3641506e-08 -0.0065703297 0 1821800 -0.0065703297 -0.0065703297 -1.214217e-08 -1.7191998e-07 1.22047e-07 1.3446463e-08 -0.0065703297 0 1821900 -0.0065703298 -0.0065703298 -1.1998786e-08 -1.6975313e-07 1.2050098e-07 1.3255795e-08 -0.0065703298 0 1822000 -0.0065703298 -0.0065703298 -1.1858422e-08 -1.6763305e-07 1.1898841e-07 1.3069384e-08 -0.0065703298 0 1822100 -0.0065703298 -0.0065703298 -1.1720987e-08 -1.6555847e-07 1.1750838e-07 1.2887124e-08 -0.0065703298 0 1822200 -0.0065703298 -0.0065703298 -1.1586412e-08 -1.6352816e-07 1.1606003e-07 1.2708895e-08 -0.0065703298 0 1822300 -0.0065703298 -0.0065703298 -1.1454611e-08 -1.6154096e-07 1.1464252e-07 1.2534612e-08 -0.0065703298 0 1822400 -0.0065703298 -0.0065703298 -1.1325521e-08 -1.5959573e-07 1.1325502e-07 1.2364146e-08 -0.0065703298 0 1822500 -0.0065703298 -0.0065703298 -1.1199054e-08 -1.5769134e-07 1.1189675e-07 1.2197424e-08 -0.0065703298 0 1822600 -0.0065703298 -0.0065703298 -1.1075162e-08 -1.5582673e-07 1.1056692e-07 1.2034322e-08 -0.0065703298 0 1822700 -0.0065703299 -0.0065703299 -1.0953763e-08 -1.5400084e-07 1.0926479e-07 1.1874756e-08 -0.0065703299 0 1822800 -0.0065703299 -0.0065703299 -1.0834785e-08 -1.5221264e-07 1.0798964e-07 1.171865e-08 -0.0065703299 0 1822895 -0.0065703299 -0.0065703299 -1.0723951e-08 -1.5054788e-07 1.0680257e-07 1.1573459e-08 -0.0065703299 0 Loop time of 43.0948 on 1 procs for 10000 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657032701586 -0.00657032988884 -0.00657032988897 Force two-norm initial, final = 3.88411e-06 3.65732e-07 Force max component initial, final = 3.05688e-06 8.13079e-08 Final line search alpha, max atom move = 1 8.13079e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.865 | 38.865 | 38.865 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0125 | 1.0125 | 1.0125 | 0.0 | 2.35 Output | 0.02373 | 0.02373 | 0.02373 | 0.0 | 0.06 Modify | 0.047676 | 0.047676 | 0.047676 | 0.0 | 0.11 Other | | 3.146 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822895 -0.0065706232 -0.0065706232 -0.00040044605 0.00061745466 -0.00062934949 -0.0011894433 -0.0065706232 0 1822900 -0.0065706233 -0.0065706233 -0.00019439835 0.00053679027 -0.00038906503 -0.00073092029 -0.0065706233 0 1823000 -0.0065706234 -0.0065706234 -6.141295e-08 4.8891698e-07 -5.4937152e-07 -1.2378431e-07 -0.0065706234 0 1823100 -0.0065706235 -0.0065706235 -6.0893945e-08 -8.7938552e-07 6.2893462e-07 6.7769062e-08 -0.0065706235 0 1823200 -0.0065706236 -0.0065706236 -5.9289272e-08 -8.6148562e-07 6.1730818e-07 6.6309621e-08 -0.0065706236 0 1823300 -0.0065706236 -0.0065706236 -5.7737437e-08 -8.405176e-07 6.023306e-07 6.4974682e-08 -0.0065706236 0 1823400 -0.0065706237 -0.0065706237 -5.6239927e-08 -8.2015742e-07 5.8777898e-07 6.3658656e-08 -0.0065706237 0 1823500 -0.0065706238 -0.0065706238 -5.4794487e-08 -8.0039626e-07 5.7365114e-07 6.2361663e-08 -0.0065706238 0 1823600 -0.0065706238 -0.0065706238 -5.3398946e-08 -7.8121529e-07 5.5993407e-07 6.108438e-08 -0.0065706238 0 1823700 -0.0065706239 -0.0065706239 -5.2051269e-08 -7.625963e-07 5.4661513e-07 5.9827358e-08 -0.0065706239 0 1823800 -0.006570624 -0.006570624 -5.0749491e-08 -7.4452163e-07 5.336821e-07 5.8591055e-08 -0.006570624 0 1823900 -0.006570624 -0.006570624 -4.949175e-08 -7.2697421e-07 5.2112309e-07 5.737587e-08 -0.006570624 0 1824000 -0.0065706241 -0.0065706241 -4.8276276e-08 -7.0993752e-07 5.0892661e-07 5.6182078e-08 -0.0065706241 0 1824100 -0.0065706241 -0.0065706241 -4.7101373e-08 -6.9339557e-07 4.9708153e-07 5.500993e-08 -0.0065706241 0 1824200 -0.0065706242 -0.0065706242 -4.5965433e-08 -6.7733292e-07 4.8557706e-07 5.3859561e-08 -0.0065706242 0 1824300 -0.0065706242 -0.0065706242 -4.4866919e-08 -6.6173457e-07 4.7440272e-07 5.2731088e-08 -0.0065706242 0 1824400 -0.0065706243 -0.0065706243 -4.380435e-08 -6.4658603e-07 4.6354842e-07 5.1624568e-08 -0.0065706243 0 1824500 -0.0065706243 -0.0065706243 -4.2776351e-08 -6.3187335e-07 4.530043e-07 5.0539989e-08 -0.0065706243 0 1824600 -0.0065706244 -0.0065706244 -4.1781554e-08 -6.1758287e-07 4.4276089e-07 4.947731e-08 -0.0065706244 0 1824700 -0.0065706244 -0.0065706244 -4.0818713e-08 -6.0370155e-07 4.3280897e-07 4.8436439e-08 -0.0065706244 0 1824800 -0.0065706245 -0.0065706245 -3.9886583e-08 -5.9021664e-07 4.2313962e-07 4.7417271e-08 -0.0065706245 0 1824900 -0.0065706245 -0.0065706245 -3.8984011e-08 -5.7711586e-07 4.1374418e-07 4.6419652e-08 -0.0065706245 0 1825000 -0.0065706245 -0.0065706245 -3.8109874e-08 -5.6438731e-07 4.046143e-07 4.5443388e-08 -0.0065706245 0 1825100 -0.0065706246 -0.0065706246 -3.7263119e-08 -5.5201949e-07 3.9574185e-07 4.4488284e-08 -0.0065706246 0 1825200 -0.0065706246 -0.0065706246 -3.6442713e-08 -5.4000124e-07 3.8711899e-07 4.3554111e-08 -0.0065706246 0 1825300 -0.0065706247 -0.0065706247 -3.5647691e-08 -5.2832179e-07 3.7873811e-07 4.2640608e-08 -0.0065706247 0 1825400 -0.0065706247 -0.0065706247 -3.4877108e-08 -5.1697068e-07 3.7059182e-07 4.1747538e-08 -0.0065706247 0 1825500 -0.0065706247 -0.0065706247 -3.4130075e-08 -5.0593784e-07 3.62673e-07 4.087461e-08 -0.0065706247 0 1825600 -0.0065706248 -0.0065706248 -3.340574e-08 -4.9521346e-07 3.5497473e-07 4.0021511e-08 -0.0065706248 0 1825700 -0.0065706248 -0.0065706248 -3.2703282e-08 -4.8478809e-07 3.474903e-07 3.918794e-08 -0.0065706248 0 1825800 -0.0065706248 -0.0065706248 -3.2021913e-08 -4.7465256e-07 3.4021323e-07 3.8373591e-08 -0.0065706248 0 1825900 -0.0065706249 -0.0065706249 -3.1360873e-08 -4.6479799e-07 3.3313722e-07 3.757815e-08 -0.0065706249 0 1826000 -0.0065706249 -0.0065706249 -3.0719451e-08 -4.5521583e-07 3.262562e-07 3.6801276e-08 -0.0065706249 0 1826100 -0.0065706249 -0.0065706249 -3.0096945e-08 -4.4589773e-07 3.1956427e-07 3.6042625e-08 -0.0065706249 0 1826200 -0.006570625 -0.006570625 -2.94927e-08 -4.3683567e-07 3.1305571e-07 3.5301869e-08 -0.006570625 0 1826300 -0.006570625 -0.006570625 -2.8906066e-08 -4.2802186e-07 3.0672498e-07 3.4578675e-08 -0.006570625 0 1826400 -0.006570625 -0.006570625 -2.8336442e-08 -4.1944874e-07 3.0056673e-07 3.3872682e-08 -0.006570625 0 1826500 -0.0065706251 -0.0065706251 -2.7783236e-08 -4.1110903e-07 2.9457577e-07 3.3183554e-08 -0.0065706251 0 1826600 -0.0065706251 -0.0065706251 -2.724589e-08 -4.0299566e-07 2.8874705e-07 3.2510932e-08 -0.0065706251 0 1826700 -0.0065706251 -0.0065706251 -2.6723845e-08 -3.9510177e-07 2.8307573e-07 3.1854502e-08 -0.0065706251 0 1826800 -0.0065706251 -0.0065706251 -2.6216603e-08 -3.8742075e-07 2.7755706e-07 3.1213879e-08 -0.0065706251 0 1826900 -0.0065706252 -0.0065706252 -2.5723643e-08 -3.7994617e-07 2.7218649e-07 3.0588761e-08 -0.0065706252 0 1827000 -0.0065706252 -0.0065706252 -2.5244502e-08 -3.7267185e-07 2.6695957e-07 2.9978783e-08 -0.0065706252 0 1827100 -0.0065706252 -0.0065706252 -2.4778703e-08 -3.6559175e-07 2.6187202e-07 2.9383614e-08 -0.0065706252 0 1827200 -0.0065706253 -0.0065706253 -2.4325803e-08 -3.5870004e-07 2.569197e-07 2.8802931e-08 -0.0065706253 0 1827300 -0.0065706253 -0.0065706253 -2.3885394e-08 -3.519911e-07 2.5209855e-07 2.8236362e-08 -0.0065706253 0 1827400 -0.0065706253 -0.0065706253 -2.3457033e-08 -3.4545945e-07 2.4740471e-07 2.7683645e-08 -0.0065706253 0 1827500 -0.0065706253 -0.0065706253 -2.3040343e-08 -3.3909981e-07 2.4283437e-07 2.7144416e-08 -0.0065706253 0 1827600 -0.0065706254 -0.0065706254 -2.2634939e-08 -3.3290706e-07 2.3838388e-07 2.6618365e-08 -0.0065706254 0 1827700 -0.0065706254 -0.0065706254 -2.2240464e-08 -3.2687624e-07 2.3404968e-07 2.610517e-08 -0.0065706254 0 1827800 -0.0065706254 -0.0065706254 -2.1856547e-08 -3.2100255e-07 2.2982836e-07 2.5604547e-08 -0.0065706254 0 1827900 -0.0065706254 -0.0065706254 -2.1482857e-08 -3.1528132e-07 2.2571658e-07 2.5116166e-08 -0.0065706254 0 1828000 -0.0065706255 -0.0065706255 -2.1119066e-08 -3.0970805e-07 2.217111e-07 2.463975e-08 -0.0065706255 0 1828100 -0.0065706255 -0.0065706255 -2.0764852e-08 -3.0427836e-07 2.1780882e-07 2.4174989e-08 -0.0065706255 0 1828200 -0.0065706255 -0.0065706255 -2.0419917e-08 -2.9898806e-07 2.1400669e-07 2.3721614e-08 -0.0065706255 0 1828300 -0.0065706255 -0.0065706255 -2.0083967e-08 -2.9383301e-07 2.1030178e-07 2.3279326e-08 -0.0065706255 0 1828400 -0.0065706255 -0.0065706255 -1.9756723e-08 -2.8880927e-07 2.0669126e-07 2.2847843e-08 -0.0065706255 0 1828500 -0.0065706256 -0.0065706256 -1.9437897e-08 -2.8391299e-07 2.0317237e-07 2.2426934e-08 -0.0065706256 0 1828600 -0.0065706256 -0.0065706256 -1.9127248e-08 -2.7914044e-07 1.9974243e-07 2.2016276e-08 -0.0065706256 0 1828700 -0.0065706256 -0.0065706256 -1.8824501e-08 -2.7448802e-07 1.9639886e-07 2.1615659e-08 -0.0065706256 0 1828800 -0.0065706256 -0.0065706256 -1.8529427e-08 -2.6995223e-07 1.9313915e-07 2.1224793e-08 -0.0065706256 0 1828900 -0.0065706257 -0.0065706257 -1.8241781e-08 -2.6552968e-07 1.8996089e-07 2.0843448e-08 -0.0065706257 0 1829000 -0.0065706257 -0.0065706257 -1.796134e-08 -2.6121709e-07 1.8686169e-07 2.0471372e-08 -0.0065706257 0 1829100 -0.0065706257 -0.0065706257 -1.7687878e-08 -2.5701127e-07 1.838393e-07 2.0108331e-08 -0.0065706257 0 1829200 -0.0065706257 -0.0065706257 -1.7421189e-08 -2.5290916e-07 1.8089151e-07 1.975409e-08 -0.0065706257 0 1829300 -0.0065706257 -0.0065706257 -1.7161071e-08 -2.4890776e-07 1.7801614e-07 1.9408409e-08 -0.0065706257 0 1829400 -0.0065706258 -0.0065706258 -1.6907308e-08 -2.450042e-07 1.7521116e-07 1.9071116e-08 -0.0065706258 0 1829500 -0.0065706258 -0.0065706258 -1.6659727e-08 -2.4119563e-07 1.7247452e-07 1.8741932e-08 -0.0065706258 0 1829600 -0.0065706258 -0.0065706258 -1.6418134e-08 -2.3747937e-07 1.6980428e-07 1.8420691e-08 -0.0065706258 0 1829700 -0.0065706258 -0.0065706258 -1.618236e-08 -2.3385277e-07 1.6719855e-07 1.8107142e-08 -0.0065706258 0 1829800 -0.0065706258 -0.0065706258 -1.5952222e-08 -2.3031329e-07 1.646555e-07 1.780112e-08 -0.0065706258 0 1829900 -0.0065706259 -0.0065706259 -1.5727559e-08 -2.2685844e-07 1.6217335e-07 1.7502419e-08 -0.0065706259 0 1830000 -0.0065706259 -0.0065706259 -1.5508212e-08 -2.2348584e-07 1.5975037e-07 1.7210837e-08 -0.0065706259 0 1830100 -0.0065706259 -0.0065706259 -1.5294018e-08 -2.2019315e-07 1.573849e-07 1.69262e-08 -0.0065706259 0 1830200 -0.0065706259 -0.0065706259 -1.5084833e-08 -2.1697812e-07 1.5507529e-07 1.6648325e-08 -0.0065706259 0 1830300 -0.0065706259 -0.0065706259 -1.4880507e-08 -2.1383856e-07 1.5282002e-07 1.6377021e-08 -0.0065706259 0 1830400 -0.0065706259 -0.0065706259 -1.4680901e-08 -2.1077237e-07 1.5061753e-07 1.6112138e-08 -0.0065706259 0 1830500 -0.006570626 -0.006570626 -1.4485877e-08 -2.0777746e-07 1.4846634e-07 1.5853489e-08 -0.006570626 0 1830600 -0.006570626 -0.006570626 -1.4295311e-08 -2.0485189e-07 1.4636505e-07 1.5600908e-08 -0.006570626 0 1830700 -0.006570626 -0.006570626 -1.4109072e-08 -2.019937e-07 1.4431225e-07 1.535424e-08 -0.006570626 0 1830800 -0.006570626 -0.006570626 -1.3927019e-08 -1.99201e-07 1.4230659e-07 1.5113349e-08 -0.006570626 0 1830900 -0.006570626 -0.006570626 -1.3749062e-08 -1.9647201e-07 1.4034677e-07 1.4878056e-08 -0.006570626 0 1831000 -0.0065706261 -0.0065706261 -1.3575072e-08 -1.9380495e-07 1.3843152e-07 1.4648214e-08 -0.0065706261 0 1831100 -0.0065706261 -0.0065706261 -1.3404935e-08 -1.9119813e-07 1.3655963e-07 1.4423695e-08 -0.0065706261 0 1831200 -0.0065706261 -0.0065706261 -1.323854e-08 -1.8864985e-07 1.3472988e-07 1.4204354e-08 -0.0065706261 0 1831300 -0.0065706261 -0.0065706261 -1.3075801e-08 -1.8615858e-07 1.3294113e-07 1.3990047e-08 -0.0065706261 0 1831400 -0.0065706261 -0.0065706261 -1.2916599e-08 -1.8372269e-07 1.3119226e-07 1.378064e-08 -0.0065706261 0 1831500 -0.0065706261 -0.0065706261 -1.2760829e-08 -1.813407e-07 1.2948218e-07 1.357603e-08 -0.0065706261 0 1831600 -0.0065706262 -0.0065706262 -1.2608418e-08 -1.7901116e-07 1.2780984e-07 1.3376062e-08 -0.0065706262 0 1831700 -0.0065706262 -0.0065706262 -1.2459258e-08 -1.7673261e-07 1.2617421e-07 1.3180628e-08 -0.0065706262 0 1831800 -0.0065706262 -0.0065706262 -1.2313269e-08 -1.745037e-07 1.2457429e-07 1.2989596e-08 -0.0065706262 0 1831900 -0.0065706262 -0.0065706262 -1.2170363e-08 -1.7232309e-07 1.2300914e-07 1.2802866e-08 -0.0065706262 0 1832000 -0.0065706262 -0.0065706262 -1.2030451e-08 -1.7018947e-07 1.214778e-07 1.262032e-08 -0.0065706262 0 1832100 -0.0065706262 -0.0065706262 -1.1893449e-08 -1.6810158e-07 1.1997938e-07 1.2441848e-08 -0.0065706262 0 1832200 -0.0065706263 -0.0065706263 -1.1759287e-08 -1.660582e-07 1.18513e-07 1.2267343e-08 -0.0065706263 0 1832300 -0.0065706263 -0.0065706263 -1.1627888e-08 -1.6405816e-07 1.1707779e-07 1.2096702e-08 -0.0065706263 0 1832400 -0.0065706263 -0.0065706263 -1.1499178e-08 -1.6210029e-07 1.1567294e-07 1.1929819e-08 -0.0065706263 0 1832500 -0.0065706263 -0.0065706263 -1.1373081e-08 -1.6018348e-07 1.1429763e-07 1.1766608e-08 -0.0065706263 0 1832600 -0.0065706263 -0.0065706263 -1.1249536e-08 -1.5830666e-07 1.129511e-07 1.1606957e-08 -0.0065706263 0 1832700 -0.0065706263 -0.0065706263 -1.1128464e-08 -1.5646875e-07 1.1163256e-07 1.1450791e-08 -0.0065706263 0 1832800 -0.0065706263 -0.0065706263 -1.1009805e-08 -1.5466873e-07 1.1034131e-07 1.1298007e-08 -0.0065706263 0 1832895 -0.0065706264 -0.0065706264 -1.0899256e-08 -1.5299293e-07 1.0913923e-07 1.1155927e-08 -0.0065706264 0 Loop time of 42.9209 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657062322333 -0.00657062635917 -0.00657062635932 Force two-norm initial, final = 4.01227e-06 3.87281e-07 Force max component initial, final = 3.13878e-06 8.50163e-08 Final line search alpha, max atom move = 1 8.50163e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.774 | 38.774 | 38.774 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0188 | 1.0188 | 1.0188 | 0.0 | 2.37 Output | 0.023622 | 0.023622 | 0.023622 | 0.0 | 0.06 Modify | 0.027231 | 0.027231 | 0.027231 | 0.0 | 0.06 Other | | 3.077 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832895 -0.0065709268 -0.0065709268 -0.00040956077 0.0006438272 -0.000655349 -0.0012171605 -0.0065709268 0 1832900 -0.0065709269 -0.0065709269 -0.00019881635 0.00055827323 -0.00040667564 -0.00074804664 -0.0065709269 0 1833000 -0.006570927 -0.006570927 -6.1107952e-08 5.4625359e-07 -5.9780672e-07 -1.3177073e-07 -0.006570927 0 1833100 -0.0065709271 -0.0065709271 -6.0611395e-08 -8.8073079e-07 6.3369876e-07 6.5197839e-08 -0.0065709271 0 1833200 -0.0065709272 -0.0065709272 -5.9013152e-08 -8.6300644e-07 6.221535e-07 6.381349e-08 -0.0065709272 0 1833300 -0.0065709273 -0.0065709273 -5.7467946e-08 -8.4205348e-07 6.0709837e-07 6.2551273e-08 -0.0065709273 0 1833400 -0.0065709274 -0.0065709274 -5.5977256e-08 -8.2170706e-07 5.9247048e-07 6.1304804e-08 -0.0065709274 0 1833500 -0.0065709274 -0.0065709274 -5.4538806e-08 -8.0195888e-07 5.782681e-07 6.0074362e-08 -0.0065709274 0 1833600 -0.0065709275 -0.0065709275 -5.3150403e-08 -7.8279018e-07 5.644782e-07 5.8860773e-08 -0.0065709275 0 1833700 -0.0065709276 -0.0065709276 -5.1809961e-08 -7.6418272e-07 5.510881e-07 5.7664732e-08 -0.0065709276 0 1833800 -0.0065709276 -0.0065709276 -5.0515513e-08 -7.4611891e-07 5.3808552e-07 5.6486853e-08 -0.0065709276 0 1833900 -0.0065709277 -0.0065709277 -4.9265163e-08 -7.2858171e-07 5.2545858e-07 5.5327637e-08 -0.0065709277 0 1834000 -0.0065709277 -0.0065709277 -4.8057131e-08 -7.1155463e-07 5.1319573e-07 5.4187499e-08 -0.0065709277 0 1834100 -0.0065709278 -0.0065709278 -4.688969e-08 -6.9502169e-07 5.0128581e-07 5.3066804e-08 -0.0065709278 0 1834200 -0.0065709279 -0.0065709279 -4.5761222e-08 -6.7896746e-07 4.8971801e-07 5.1965791e-08 -0.0065709279 0 1834300 -0.0065709279 -0.0065709279 -4.4670165e-08 -6.6337701e-07 4.7848182e-07 5.0884695e-08 -0.0065709279 0 1834400 -0.006570928 -0.006570928 -4.3615046e-08 -6.4823588e-07 4.6756709e-07 4.9823655e-08 -0.006570928 0 1834500 -0.006570928 -0.006570928 -4.2594442e-08 -6.3353005e-07 4.5696397e-07 4.8782755e-08 -0.006570928 0 1834600 -0.0065709281 -0.0065709281 -4.160702e-08 -6.1924602e-07 4.4666292e-07 4.7762037e-08 -0.0065709281 0 1834700 -0.0065709281 -0.0065709281 -4.0651476e-08 -6.0537066e-07 4.3665472e-07 4.6761514e-08 -0.0065709281 0 1834800 -0.0065709282 -0.0065709282 -3.9726584e-08 -5.9189128e-07 4.269304e-07 4.5781131e-08 -0.0065709282 0 1834900 -0.0065709282 -0.0065709282 -3.8831189e-08 -5.7879565e-07 4.1748128e-07 4.4820806e-08 -0.0065709282 0 1835000 -0.0065709282 -0.0065709282 -3.7964138e-08 -5.6607184e-07 4.0829898e-07 4.3880449e-08 -0.0065709282 0 1835100 -0.0065709283 -0.0065709283 -3.7124381e-08 -5.5370839e-07 3.9937534e-07 4.2959905e-08 -0.0065709283 0 1835200 -0.0065709283 -0.0065709283 -3.631089e-08 -5.4169416e-07 3.9070249e-07 4.2059006e-08 -0.0065709283 0 1835300 -0.0065709284 -0.0065709284 -3.5522678e-08 -5.3001839e-07 3.8227279e-07 4.1177566e-08 -0.0065709284 0 1835400 -0.0065709284 -0.0065709284 -3.4758808e-08 -5.1867064e-07 3.7407884e-07 4.031538e-08 -0.0065709284 0 1835500 -0.0065709285 -0.0065709285 -3.4018386e-08 -5.0764084e-07 3.6611347e-07 3.9472219e-08 -0.0065709285 0 1835600 -0.0065709285 -0.0065709285 -3.3300557e-08 -4.9691922e-07 3.5836973e-07 3.8647821e-08 -0.0065709285 0 1835700 -0.0065709285 -0.0065709285 -3.2604485e-08 -4.8649632e-07 3.508409e-07 3.7841962e-08 -0.0065709285 0 1835800 -0.0065709286 -0.0065709286 -3.1929388e-08 -4.76363e-07 3.4352048e-07 3.7054357e-08 -0.0065709286 0 1835900 -0.0065709286 -0.0065709286 -3.1274519e-08 -4.665104e-07 3.3640213e-07 3.628471e-08 -0.0065709286 0 1836000 -0.0065709286 -0.0065709286 -3.0639151e-08 -4.5692995e-07 3.2947976e-07 3.5532734e-08 -0.0065709286 0 1836100 -0.0065709287 -0.0065709287 -3.0022581e-08 -4.4761334e-07 3.2274743e-07 3.4798165e-08 -0.0065709287 0 1836200 -0.0065709287 -0.0065709287 -2.9424151e-08 -4.3855255e-07 3.1619943e-07 3.4080667e-08 -0.0065709287 0 1836300 -0.0065709287 -0.0065709287 -2.8843224e-08 -4.2973979e-07 3.0983017e-07 3.3379946e-08 -0.0065709287 0 1836400 -0.0065709288 -0.0065709288 -2.8279186e-08 -4.2116753e-07 3.0363428e-07 3.269569e-08 -0.0065709288 0 1836500 -0.0065709288 -0.0065709288 -2.7731448e-08 -4.1282849e-07 2.9760656e-07 3.2027589e-08 -0.0065709288 0 1836600 -0.0065709288 -0.0065709288 -2.7199449e-08 -4.0471561e-07 2.9174195e-07 3.1375317e-08 -0.0065709288 0 1836700 -0.0065709289 -0.0065709289 -2.6682649e-08 -3.9682204e-07 2.8603553e-07 3.0738563e-08 -0.0065709289 0 1836800 -0.0065709289 -0.0065709289 -2.6180522e-08 -3.8914119e-07 2.804826e-07 3.0117021e-08 -0.0065709289 0 1836900 -0.0065709289 -0.0065709289 -2.569257e-08 -3.8166663e-07 2.7507855e-07 2.9510365e-08 -0.0065709289 0 1837000 -0.006570929 -0.006570929 -2.5218321e-08 -3.7439215e-07 2.6981892e-07 2.8918262e-08 -0.006570929 0 1837100 -0.006570929 -0.006570929 -2.4757304e-08 -3.6731176e-07 2.6469942e-07 2.8340433e-08 -0.006570929 0 1837200 -0.006570929 -0.006570929 -2.4309081e-08 -3.6041965e-07 2.5971586e-07 2.7776546e-08 -0.006570929 0 1837300 -0.0065709291 -0.0065709291 -2.3873227e-08 -3.5371018e-07 2.5486421e-07 2.7226292e-08 -0.0065709291 0 1837400 -0.0065709291 -0.0065709291 -2.3449325e-08 -3.4717788e-07 2.5014054e-07 2.6689368e-08 -0.0065709291 0 1837500 -0.0065709291 -0.0065709291 -2.3036987e-08 -3.4081747e-07 2.4554105e-07 2.6165468e-08 -0.0065709291 0 1837600 -0.0065709291 -0.0065709291 -2.2635831e-08 -3.3462386e-07 2.4106207e-07 2.5654295e-08 -0.0065709291 0 1837700 -0.0065709292 -0.0065709292 -2.2245485e-08 -3.2859206e-07 2.3670004e-07 2.5155561e-08 -0.0065709292 0 1837800 -0.0065709292 -0.0065709292 -2.186561e-08 -3.2271729e-07 2.324515e-07 2.4668955e-08 -0.0065709292 0 1837900 -0.0065709292 -0.0065709292 -2.1495864e-08 -3.1699489e-07 2.283131e-07 2.4194202e-08 -0.0065709292 0 1838000 -0.0065709292 -0.0065709292 -2.1135918e-08 -3.1142038e-07 2.2428161e-07 2.3731017e-08 -0.0065709292 0 1838100 -0.0065709293 -0.0065709293 -2.0785447e-08 -3.0598937e-07 2.2035389e-07 2.327914e-08 -0.0065709293 0 1838200 -0.0065709293 -0.0065709293 -2.0444167e-08 -3.0069767e-07 2.165269e-07 2.283827e-08 -0.0065709293 0 1838300 -0.0065709293 -0.0065709293 -2.011178e-08 -2.9554115e-07 2.1279767e-07 2.2408139e-08 -0.0065709293 0 1838400 -0.0065709293 -0.0065709293 -1.9787999e-08 -2.9051587e-07 2.0916337e-07 2.1988501e-08 -0.0065709293 0 1838500 -0.0065709294 -0.0065709294 -1.9472557e-08 -2.8561797e-07 2.0562121e-07 2.1579086e-08 -0.0065709294 0 1838600 -0.0065709294 -0.0065709294 -1.9165204e-08 -2.8084376e-07 2.0216851e-07 2.1179636e-08 -0.0065709294 0 1838700 -0.0065709294 -0.0065709294 -1.8865662e-08 -2.761896e-07 1.988027e-07 2.0789918e-08 -0.0065709294 0 1838800 -0.0065709294 -0.0065709294 -1.8573706e-08 -2.7165202e-07 1.9552122e-07 2.0409677e-08 -0.0065709294 0 1838900 -0.0065709295 -0.0065709295 -1.8289106e-08 -2.6722764e-07 1.9232165e-07 2.0038674e-08 -0.0065709295 0 1839000 -0.0065709295 -0.0065709295 -1.8011631e-08 -2.6291316e-07 1.8920161e-07 1.9676663e-08 -0.0065709295 0 1839100 -0.0065709295 -0.0065709295 -1.7741054e-08 -2.5870543e-07 1.8615882e-07 1.9323442e-08 -0.0065709295 0 1839200 -0.0065709295 -0.0065709295 -1.7477176e-08 -2.5460135e-07 1.8319106e-07 1.8978765e-08 -0.0065709295 0 1839300 -0.0065709296 -0.0065709296 -1.7219783e-08 -2.5059794e-07 1.8029616e-07 1.864243e-08 -0.0065709296 0 1839400 -0.0065709296 -0.0065709296 -1.6968689e-08 -2.4669231e-07 1.7747204e-07 1.8314208e-08 -0.0065709296 0 1839500 -0.0065709296 -0.0065709296 -1.6723702e-08 -2.4288168e-07 1.7471668e-07 1.7993899e-08 -0.0065709296 0 1839600 -0.0065709296 -0.0065709296 -1.6484629e-08 -2.391633e-07 1.7202811e-07 1.7681296e-08 -0.0065709296 0 1839700 -0.0065709296 -0.0065709296 -1.625131e-08 -2.3553456e-07 1.6940443e-07 1.73762e-08 -0.0065709296 0 1839800 -0.0065709297 -0.0065709297 -1.6023554e-08 -2.3199289e-07 1.6684381e-07 1.707842e-08 -0.0065709297 0 1839900 -0.0065709297 -0.0065709297 -1.5801217e-08 -2.2853585e-07 1.6434443e-07 1.6787762e-08 -0.0065709297 0 1840000 -0.0065709297 -0.0065709297 -1.5584119e-08 -2.2516101e-07 1.619046e-07 1.6504055e-08 -0.0065709297 0 1840100 -0.0065709297 -0.0065709297 -1.5372133e-08 -2.2186607e-07 1.595226e-07 1.6227071e-08 -0.0065709297 0 1840200 -0.0065709297 -0.0065709297 -1.516509e-08 -2.1864878e-07 1.5719683e-07 1.5956685e-08 -0.0065709297 0 1840300 -0.0065709298 -0.0065709298 -1.4962842e-08 -2.1550693e-07 1.5492569e-07 1.5692707e-08 -0.0065709298 0 1840400 -0.0065709298 -0.0065709298 -1.476526e-08 -2.1243842e-07 1.5270767e-07 1.5434974e-08 -0.0065709298 0 1840500 -0.0065709298 -0.0065709298 -1.4572204e-08 -2.094412e-07 1.5054127e-07 1.5183322e-08 -0.0065709298 0 1840600 -0.0065709298 -0.0065709298 -1.4383548e-08 -2.0651327e-07 1.4842505e-07 1.4937578e-08 -0.0065709298 0 1840700 -0.0065709298 -0.0065709298 -1.4199165e-08 -2.0365272e-07 1.4635762e-07 1.4697611e-08 -0.0065709298 0 1840800 -0.0065709299 -0.0065709299 -1.4018926e-08 -2.0085767e-07 1.4433763e-07 1.4463262e-08 -0.0065709299 0 1840900 -0.0065709299 -0.0065709299 -1.3842737e-08 -1.981263e-07 1.4236374e-07 1.4234354e-08 -0.0065709299 0 1841000 -0.0065709299 -0.0065709299 -1.3670448e-08 -1.9545685e-07 1.4043472e-07 1.4010785e-08 -0.0065709299 0 1841100 -0.0065709299 -0.0065709299 -1.3501976e-08 -1.9284762e-07 1.385493e-07 1.3792389e-08 -0.0065709299 0 1841200 -0.0065709299 -0.0065709299 -1.3337205e-08 -1.9029696e-07 1.367063e-07 1.3579042e-08 -0.0065709299 0 1841300 -0.00657093 -0.00657093 -1.3176025e-08 -1.8780324e-07 1.3490455e-07 1.3370613e-08 -0.00657093 0 1841400 -0.00657093 -0.00657093 -1.3018351e-08 -1.8536494e-07 1.3314292e-07 1.3166965e-08 -0.00657093 0 1841500 -0.00657093 -0.00657093 -1.286407e-08 -1.8298052e-07 1.3142033e-07 1.2967986e-08 -0.00657093 0 1841600 -0.00657093 -0.00657093 -1.27131e-08 -1.8064853e-07 1.2973569e-07 1.2773533e-08 -0.00657093 0 1841700 -0.00657093 -0.00657093 -1.256534e-08 -1.7836754e-07 1.2808801e-07 1.2583507e-08 -0.00657093 0 1841800 -0.0065709301 -0.0065709301 -1.2420711e-08 -1.761362e-07 1.2647628e-07 1.2397784e-08 -0.0065709301 0 1841900 -0.0065709301 -0.0065709301 -1.2279128e-08 -1.7395313e-07 1.248995e-07 1.2216246e-08 -0.0065709301 0 1842000 -0.0065709301 -0.0065709301 -1.2140498e-08 -1.7181706e-07 1.2335677e-07 1.2038798e-08 -0.0065709301 0 1842100 -0.0065709301 -0.0065709301 -1.2004747e-08 -1.6972672e-07 1.2184716e-07 1.1865319e-08 -0.0065709301 0 1842200 -0.0065709301 -0.0065709301 -1.1871801e-08 -1.676809e-07 1.2036979e-07 1.1695706e-08 -0.0065709301 0 1842300 -0.0065709301 -0.0065709301 -1.1741583e-08 -1.6567841e-07 1.189238e-07 1.1529865e-08 -0.0065709301 0 1842400 -0.0065709302 -0.0065709302 -1.1614014e-08 -1.6371808e-07 1.1750834e-07 1.1367702e-08 -0.0065709302 0 1842500 -0.0065709302 -0.0065709302 -1.1489029e-08 -1.6179882e-07 1.1612263e-07 1.1209112e-08 -0.0065709302 0 1842600 -0.0065709302 -0.0065709302 -1.1366556e-08 -1.5991954e-07 1.1476586e-07 1.1054007e-08 -0.0065709302 0 1842700 -0.0065709302 -0.0065709302 -1.1246539e-08 -1.5807919e-07 1.1343728e-07 1.0902288e-08 -0.0065709302 0 1842800 -0.0065709302 -0.0065709302 -1.1128896e-08 -1.5627673e-07 1.1213615e-07 1.0753887e-08 -0.0065709302 0 1842895 -0.0065709302 -0.0065709302 -1.1019289e-08 -1.545986e-07 1.1092485e-07 1.0615882e-08 -0.0065709302 0 Loop time of 43.0513 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657092684108 -0.00657093024172 -0.00657093024188 Force two-norm initial, final = 4.13277e-06 4.08569e-07 Force max component initial, final = 3.21184e-06 8.8517e-08 Final line search alpha, max atom move = 1 8.8517e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.974 | 38.974 | 38.974 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1539 | 1.1539 | 1.1539 | 0.0 | 2.68 Output | 0.044079 | 0.044079 | 0.044079 | 0.0 | 0.10 Modify | 0.010902 | 0.010902 | 0.010902 | 0.0 | 0.03 Other | | 2.869 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842895 -0.006571237 -0.006571237 -0.0004174563 0.00066995518 -0.00068100436 -0.0012413197 -0.006571237 0 1842900 -0.0065712371 -0.0065712371 -0.00020264195 0.00057934751 -0.00042427854 -0.00076299482 -0.0065712371 0 1843000 -0.0065712372 -0.0065712372 -6.0452082e-08 6.0762896e-07 -6.4924278e-07 -1.3974242e-07 -0.0065712372 0 1843100 -0.0065712373 -0.0065712373 -5.998303e-08 -8.7743334e-07 6.3532564e-07 6.2158619e-08 -0.0065712373 0 1843200 -0.0065712374 -0.0065712374 -5.8400341e-08 -8.5999369e-07 6.239343e-07 6.0858363e-08 -0.0065712374 0 1843300 -0.0065712375 -0.0065712375 -5.6870574e-08 -8.3916316e-07 6.0887421e-07 5.9677228e-08 -0.0065712375 0 1843400 -0.0065712376 -0.0065712376 -5.5395237e-08 -8.1893482e-07 5.9424058e-07 5.8508534e-08 -0.0065712376 0 1843500 -0.0065712376 -0.0065712376 -5.397202e-08 -7.9930094e-07 5.8003215e-07 5.7352722e-08 -0.0065712376 0 1843600 -0.0065712377 -0.0065712377 -5.2598717e-08 -7.8024286e-07 5.6623595e-07 5.6210762e-08 -0.0065712377 0 1843700 -0.0065712378 -0.0065712378 -5.1273212e-08 -7.6174249e-07 5.5283932e-07 5.5083534e-08 -0.0065712378 0 1843800 -0.0065712378 -0.0065712378 -4.9993536e-08 -7.4378233e-07 5.3983e-07 5.3971728e-08 -0.0065712378 0 1843900 -0.0065712379 -0.0065712379 -4.8757787e-08 -7.2634548e-07 5.2719611e-07 5.2876009e-08 -0.0065712379 0 1844000 -0.006571238 -0.006571238 -4.756415e-08 -7.0941554e-07 5.1492618e-07 5.1796918e-08 -0.006571238 0 1844100 -0.006571238 -0.006571238 -4.6410913e-08 -6.9297666e-07 5.0300901e-07 5.0734907e-08 -0.006571238 0 1844200 -0.0065712381 -0.0065712381 -4.5296434e-08 -6.7701351e-07 4.9143384e-07 4.9690368e-08 -0.0065712381 0 1844300 -0.0065712381 -0.0065712381 -4.4219152e-08 -6.6151123e-07 4.8019017e-07 4.8663612e-08 -0.0065712381 0 1844400 -0.0065712382 -0.0065712382 -4.3177582e-08 -6.4645548e-07 4.6926786e-07 4.7654866e-08 -0.0065712382 0 1844500 -0.0065712383 -0.0065712383 -4.2170308e-08 -6.3183234e-07 4.5865709e-07 4.6664325e-08 -0.0065712383 0 1844600 -0.0065712383 -0.0065712383 -4.1195975e-08 -6.1762838e-07 4.4834833e-07 4.5692121e-08 -0.0065712383 0 1844700 -0.0065712384 -0.0065712384 -4.0253287e-08 -6.0383056e-07 4.3833236e-07 4.4738342e-08 -0.0065712384 0 1844800 -0.0065712384 -0.0065712384 -3.9341021e-08 -5.9042629e-07 4.2860022e-07 4.3803009e-08 -0.0065712384 0 1844900 -0.0065712385 -0.0065712385 -3.8457998e-08 -5.774034e-07 4.1914327e-07 4.2886137e-08 -0.0065712385 0 1845000 -0.0065712385 -0.0065712385 -3.760309e-08 -5.6475006e-07 4.0995312e-07 4.1987669e-08 -0.0065712385 0 1845100 -0.0065712386 -0.0065712386 -3.6775238e-08 -5.5245486e-07 4.0102161e-07 4.1107538e-08 -0.0065712386 0 1845200 -0.0065712386 -0.0065712386 -3.5973403e-08 -5.4050676e-07 3.923409e-07 4.0245651e-08 -0.0065712386 0 1845300 -0.0065712386 -0.0065712386 -3.519661e-08 -5.2889504e-07 3.8390333e-07 3.9401882e-08 -0.0065712386 0 1845400 -0.0065712387 -0.0065712387 -3.4443921e-08 -5.1760936e-07 3.7570153e-07 3.8576062e-08 -0.0065712387 0 1845500 -0.0065712387 -0.0065712387 -3.3714442e-08 -5.0663969e-07 3.6772832e-07 3.7768037e-08 -0.0065712387 0 1845600 -0.0065712388 -0.0065712388 -3.3007314e-08 -4.9597634e-07 3.599768e-07 3.6977597e-08 -0.0065712388 0 1845700 -0.0065712388 -0.0065712388 -3.2321717e-08 -4.856099e-07 3.524402e-07 3.6204549e-08 -0.0065712388 0 1845800 -0.0065712389 -0.0065712389 -3.1656858e-08 -4.7553128e-07 3.4511204e-07 3.5448663e-08 -0.0065712389 0 1845900 -0.0065712389 -0.0065712389 -3.1011996e-08 -4.6573171e-07 3.3798601e-07 3.4709709e-08 -0.0065712389 0 1846000 -0.0065712389 -0.0065712389 -3.0386411e-08 -4.5620266e-07 3.31056e-07 3.3987426e-08 -0.0065712389 0 1846100 -0.006571239 -0.006571239 -2.9779399e-08 -4.4693586e-07 3.2431609e-07 3.3281572e-08 -0.006571239 0 1846200 -0.006571239 -0.006571239 -2.9190305e-08 -4.3792335e-07 3.1776055e-07 3.2591893e-08 -0.006571239 0 1846300 -0.006571239 -0.006571239 -2.8618498e-08 -4.291574e-07 3.1138382e-07 3.1918089e-08 -0.006571239 0 1846400 -0.0065712391 -0.0065712391 -2.8063369e-08 -4.2063053e-07 3.0518051e-07 3.1259907e-08 -0.0065712391 0 1846500 -0.0065712391 -0.0065712391 -2.7524321e-08 -4.1233547e-07 2.9914544e-07 3.0617071e-08 -0.0065712391 0 1846600 -0.0065712392 -0.0065712392 -2.7000808e-08 -4.0426524e-07 2.9327354e-07 2.9989277e-08 -0.0065712392 0 1846700 -0.0065712392 -0.0065712392 -2.6492296e-08 -3.9641304e-07 2.875599e-07 2.937626e-08 -0.0065712392 0 1846800 -0.0065712392 -0.0065712392 -2.5998254e-08 -3.8877229e-07 2.8199981e-07 2.8777714e-08 -0.0065712392 0 1846900 -0.0065712393 -0.0065712393 -2.5518191e-08 -3.8133661e-07 2.7658868e-07 2.8193362e-08 -0.0065712393 0 1847000 -0.0065712393 -0.0065712393 -2.5051632e-08 -3.7409985e-07 2.7132204e-07 2.7622913e-08 -0.0065712393 0 1847100 -0.0065712393 -0.0065712393 -2.4598125e-08 -3.6705605e-07 2.661956e-07 2.7066079e-08 -0.0065712393 0 1847200 -0.0065712393 -0.0065712393 -2.4157219e-08 -3.6019941e-07 2.6120517e-07 2.6522579e-08 -0.0065712393 0 1847300 -0.0065712394 -0.0065712394 -2.3728514e-08 -3.5352435e-07 2.5634673e-07 2.5992083e-08 -0.0065712394 0 1847400 -0.0065712394 -0.0065712394 -2.331157e-08 -3.4702543e-07 2.5161634e-07 2.5474385e-08 -0.0065712394 0 1847500 -0.0065712394 -0.0065712394 -2.2906018e-08 -3.4069741e-07 2.4701021e-07 2.4969153e-08 -0.0065712394 0 1847600 -0.0065712395 -0.0065712395 -2.2511481e-08 -3.3453522e-07 2.4252466e-07 2.4476112e-08 -0.0065712395 0 1847700 -0.0065712395 -0.0065712395 -2.2127587e-08 -3.285339e-07 2.3815615e-07 2.3994994e-08 -0.0065712395 0 1847800 -0.0065712395 -0.0065712395 -2.1754e-08 -3.2268872e-07 2.339012e-07 2.3525525e-08 -0.0065712395 0 1847900 -0.0065712396 -0.0065712396 -2.139039e-08 -3.1699503e-07 2.2975646e-07 2.3067402e-08 -0.0065712396 0 1848000 -0.0065712396 -0.0065712396 -2.1036408e-08 -3.1144837e-07 2.2571872e-07 2.262042e-08 -0.0065712396 0 1848100 -0.0065712396 -0.0065712396 -2.0691767e-08 -3.060444e-07 2.2178482e-07 2.218428e-08 -0.0065712396 0 1848200 -0.0065712396 -0.0065712396 -2.0356162e-08 -3.0077892e-07 2.1795171e-07 2.1758724e-08 -0.0065712396 0 1848300 -0.0065712397 -0.0065712397 -2.0029304e-08 -2.9564787e-07 2.1421645e-07 2.1343513e-08 -0.0065712397 0 1848400 -0.0065712397 -0.0065712397 -1.9710909e-08 -2.9064729e-07 2.1057618e-07 2.0938383e-08 -0.0065712397 0 1848500 -0.0065712397 -0.0065712397 -1.9400712e-08 -2.857734e-07 2.0702815e-07 2.0543112e-08 -0.0065712397 0 1848600 -0.0065712397 -0.0065712397 -1.9098479e-08 -2.8102248e-07 2.0356964e-07 2.0157404e-08 -0.0065712397 0 1848700 -0.0065712398 -0.0065712398 -1.8803935e-08 -2.7639095e-07 2.0019808e-07 1.9781076e-08 -0.0065712398 0 1848800 -0.0065712398 -0.0065712398 -1.8516835e-08 -2.7187533e-07 1.9691094e-07 1.9413886e-08 -0.0065712398 0 1848900 -0.0065712398 -0.0065712398 -1.8236958e-08 -2.6747226e-07 1.9370578e-07 1.9055613e-08 -0.0065712398 0 1849000 -0.0065712398 -0.0065712398 -1.7964099e-08 -2.631785e-07 1.9058022e-07 1.8705985e-08 -0.0065712398 0 1849100 -0.0065712399 -0.0065712399 -1.7698014e-08 -2.5899087e-07 1.8753198e-07 1.8364845e-08 -0.0065712399 0 1849200 -0.0065712399 -0.0065712399 -1.7438513e-08 -2.5490632e-07 1.8455884e-07 1.803194e-08 -0.0065712399 0 1849300 -0.0065712399 -0.0065712399 -1.7185379e-08 -2.5092188e-07 1.8165863e-07 1.7707106e-08 -0.0065712399 0 1849400 -0.0065712399 -0.0065712399 -1.6938438e-08 -2.4703468e-07 1.7882927e-07 1.7390092e-08 -0.0065712399 0 1849500 -0.00657124 -0.00657124 -1.6697497e-08 -2.4324193e-07 1.7606874e-07 1.7080703e-08 -0.00657124 0 1849600 -0.00657124 -0.00657124 -1.6462368e-08 -2.3954094e-07 1.7337506e-07 1.6778777e-08 -0.00657124 0 1849700 -0.00657124 -0.00657124 -1.6232886e-08 -2.3592909e-07 1.7074634e-07 1.6484088e-08 -0.00657124 0 1849800 -0.00657124 -0.00657124 -1.6008869e-08 -2.3240383e-07 1.6818074e-07 1.6196484e-08 -0.00657124 0 1849900 -0.0065712401 -0.0065712401 -1.5790175e-08 -2.2896271e-07 1.6567645e-07 1.591574e-08 -0.0065712401 0 1850000 -0.0065712401 -0.0065712401 -1.5576632e-08 -2.2560337e-07 1.6323176e-07 1.5641712e-08 -0.0065712401 0 1850100 -0.0065712401 -0.0065712401 -1.5368095e-08 -2.2232349e-07 1.6084499e-07 1.5374215e-08 -0.0065712401 0 1850200 -0.0065712401 -0.0065712401 -1.5164417e-08 -2.1912081e-07 1.5851448e-07 1.5113078e-08 -0.0065712401 0 1850300 -0.0065712402 -0.0065712402 -1.4965453e-08 -2.1599318e-07 1.5623869e-07 1.4858139e-08 -0.0065712402 0 1850400 -0.0065712402 -0.0065712402 -1.4771062e-08 -2.1293848e-07 1.5401606e-07 1.4609242e-08 -0.0065712402 0 1850500 -0.0065712402 -0.0065712402 -1.4581123e-08 -2.099547e-07 1.5184511e-07 1.4366219e-08 -0.0065712402 0 1850600 -0.0065712402 -0.0065712402 -1.4395494e-08 -2.0703981e-07 1.4972441e-07 1.4128926e-08 -0.0065712402 0 1850700 -0.0065712402 -0.0065712402 -1.4214075e-08 -2.0419196e-07 1.4765254e-07 1.38972e-08 -0.0065712402 0 1850800 -0.0065712403 -0.0065712403 -1.4036716e-08 -2.0140923e-07 1.4562817e-07 1.3670914e-08 -0.0065712403 0 1850900 -0.0065712403 -0.0065712403 -1.386332e-08 -1.9868984e-07 1.4364997e-07 1.3449913e-08 -0.0065712403 0 1851000 -0.0065712403 -0.0065712403 -1.369377e-08 -1.9603205e-07 1.4171668e-07 1.3234064e-08 -0.0065712403 0 1851100 -0.0065712403 -0.0065712403 -1.3527957e-08 -1.9343415e-07 1.3982704e-07 1.3023235e-08 -0.0065712403 0 1851200 -0.0065712403 -0.0065712403 -1.3365773e-08 -1.908945e-07 1.3797988e-07 1.2817298e-08 -0.0065712403 0 1851300 -0.0065712404 -0.0065712404 -1.3207128e-08 -1.8841151e-07 1.3617402e-07 1.2616111e-08 -0.0065712404 0 1851400 -0.0065712404 -0.0065712404 -1.3051909e-08 -1.8598362e-07 1.3440833e-07 1.2419556e-08 -0.0065712404 0 1851500 -0.0065712404 -0.0065712404 -1.2900027e-08 -1.8360933e-07 1.3268173e-07 1.222752e-08 -0.0065712404 0 1851600 -0.0065712404 -0.0065712404 -1.2751389e-08 -1.8128719e-07 1.3099314e-07 1.2039881e-08 -0.0065712404 0 1851700 -0.0065712404 -0.0065712404 -1.2605908e-08 -1.7901579e-07 1.2934155e-07 1.1856514e-08 -0.0065712404 0 1851800 -0.0065712405 -0.0065712405 -1.2463495e-08 -1.7679376e-07 1.2772595e-07 1.1677322e-08 -0.0065712405 0 1851900 -0.0065712405 -0.0065712405 -1.2324068e-08 -1.7461975e-07 1.2614536e-07 1.1502188e-08 -0.0065712405 0 1852000 -0.0065712405 -0.0065712405 -1.2187548e-08 -1.7249249e-07 1.2459885e-07 1.1331003e-08 -0.0065712405 0 1852100 -0.0065712405 -0.0065712405 -1.205385e-08 -1.7041074e-07 1.2308552e-07 1.1163676e-08 -0.0065712405 0 1852200 -0.0065712405 -0.0065712405 -1.19229e-08 -1.6837325e-07 1.2160446e-07 1.1000096e-08 -0.0065712405 0 1852300 -0.0065712406 -0.0065712406 -1.1794631e-08 -1.6637888e-07 1.2015482e-07 1.0840169e-08 -0.0065712406 0 1852400 -0.0065712406 -0.0065712406 -1.1668962e-08 -1.6442645e-07 1.1873576e-07 1.0683799e-08 -0.0065712406 0 1852500 -0.0065712406 -0.0065712406 -1.1545825e-08 -1.6251487e-07 1.173465e-07 1.0530899e-08 -0.0065712406 0 1852600 -0.0065712406 -0.0065712406 -1.1425157e-08 -1.6064306e-07 1.1598622e-07 1.0381371e-08 -0.0065712406 0 1852700 -0.0065712406 -0.0065712406 -1.1306889e-08 -1.5880997e-07 1.1465417e-07 1.0235134e-08 -0.0065712406 0 1852800 -0.0065712407 -0.0065712407 -1.1190964e-08 -1.5701459e-07 1.1334959e-07 1.0092101e-08 -0.0065712407 0 1852895 -0.0065712407 -0.0065712407 -1.1082944e-08 -1.5534301e-07 1.1213507e-07 9.9591099e-09 -0.0065712407 0 Loop time of 42.8936 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065712370133 -0.0065712406775 -0.00657124067768 Force two-norm initial, final = 4.24514e-06 4.29419e-07 Force max component initial, final = 3.2755e-06 9.17919e-08 Final line search alpha, max atom move = 1 9.17919e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.87 | 38.87 | 38.87 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84271 | 0.84271 | 0.84271 | 0.0 | 1.96 Output | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.06 Modify | 0.068156 | 0.068156 | 0.068156 | 0.0 | 0.16 Other | | 3.089 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852895 -0.0065715528 -0.0065715528 -0.00042405804 0.0006958028 -0.0007062765 -0.0012617004 -0.0065715528 0 1852900 -0.0065715529 -0.0065715529 -0.00020583903 0.00059997139 -0.00044185939 -0.00077562909 -0.0065715529 0 1853000 -0.006571553 -0.006571553 -5.9449854e-08 6.7298044e-07 -7.0370446e-07 -1.4762554e-07 -0.006571553 0 1853100 -0.0065715531 -0.0065715531 -5.9013195e-08 -8.6944874e-07 6.3372295e-07 5.8686199e-08 -0.0065715531 0 1853200 -0.0065715532 -0.0065715532 -5.7455123e-08 -8.5240329e-07 6.2255992e-07 5.7477995e-08 -0.0065715532 0 1853300 -0.0065715533 -0.0065715533 -5.5949575e-08 -8.3180329e-07 6.075693e-07 5.6385263e-08 -0.0065715533 0 1853400 -0.0065715534 -0.0065715534 -5.4498057e-08 -8.11798e-07 5.9300224e-07 5.5301588e-08 -0.0065715534 0 1853500 -0.0065715535 -0.0065715535 -5.3098237e-08 -7.9238033e-07 5.7885804e-07 5.4227578e-08 -0.0065715535 0 1853600 -0.0065715535 -0.0065715535 -5.1747919e-08 -7.7353187e-07 5.6512379e-07 5.3164324e-08 -0.0065715535 0 1853700 -0.0065715536 -0.0065715536 -5.0444985e-08 -7.5523473e-07 5.5178694e-07 5.2112837e-08 -0.0065715536 0 1853800 -0.0065715537 -0.0065715537 -4.9187455e-08 -7.3747165e-07 5.388353e-07 5.1073977e-08 -0.0065715537 0 1853900 -0.0065715538 -0.0065715538 -4.7973416e-08 -7.2022586e-07 5.2625709e-07 5.0048518e-08 -0.0065715538 0 1854000 -0.0065715538 -0.0065715538 -4.6801061e-08 -7.0348118e-07 5.1404089e-07 4.9037114e-08 -0.0065715538 0 1854100 -0.0065715539 -0.0065715539 -4.5668688e-08 -6.8722198e-07 5.0217558e-07 4.8040334e-08 -0.0065715539 0 1854200 -0.006571554 -0.006571554 -4.4574637e-08 -6.7143307e-07 4.9065048e-07 4.7058684e-08 -0.006571554 0 1854300 -0.006571554 -0.006571554 -4.3517354e-08 -6.5609979e-07 4.7945515e-07 4.6092579e-08 -0.006571554 0 1854400 -0.0065715541 -0.0065715541 -4.2495366e-08 -6.4120795e-07 4.6857953e-07 4.5142328e-08 -0.0065715541 0 1854500 -0.0065715541 -0.0065715541 -4.150725e-08 -6.2674381e-07 4.5801383e-07 4.4208231e-08 -0.0065715541 0 1854600 -0.0065715542 -0.0065715542 -4.0551653e-08 -6.1269406e-07 4.477486e-07 4.3290504e-08 -0.0065715542 0 1854700 -0.0065715542 -0.0065715542 -3.9627287e-08 -5.9904587e-07 4.3777468e-07 4.2389323e-08 -0.0065715542 0 1854800 -0.0065715543 -0.0065715543 -3.8732934e-08 -5.8578675e-07 4.2808317e-07 4.1504785e-08 -0.0065715543 0 1854900 -0.0065715544 -0.0065715544 -3.7867424e-08 -5.7290469e-07 4.1866545e-07 4.0636969e-08 -0.0065715544 0 1855000 -0.0065715544 -0.0065715544 -3.7029624e-08 -5.6038799e-07 4.095132e-07 3.9785918e-08 -0.0065715544 0 1855100 -0.0065715545 -0.0065715545 -3.6218472e-08 -5.4822537e-07 4.0061834e-07 3.8951615e-08 -0.0065715545 0 1855200 -0.0065715545 -0.0065715545 -3.5432969e-08 -5.3640594e-07 3.9197301e-07 3.8134022e-08 -0.0065715545 0 1855300 -0.0065715546 -0.0065715546 -3.4672114e-08 -5.249191e-07 3.8356967e-07 3.7333085e-08 -0.0065715546 0 1855400 -0.0065715546 -0.0065715546 -3.3934992e-08 -5.1375461e-07 3.7540093e-07 3.6548706e-08 -0.0065715546 0 1855500 -0.0065715546 -0.0065715546 -3.3220705e-08 -5.0290257e-07 3.674597e-07 3.5780762e-08 -0.0065715546 0 1855600 -0.0065715547 -0.0065715547 -3.2528402e-08 -4.9235339e-07 3.5973906e-07 3.5029127e-08 -0.0065715547 0 1855700 -0.0065715547 -0.0065715547 -3.1857272e-08 -4.820978e-07 3.5223234e-07 3.4293645e-08 -0.0065715547 0 1855800 -0.0065715548 -0.0065715548 -3.1206538e-08 -4.721268e-07 3.4493307e-07 3.3574116e-08 -0.0065715548 0 1855900 -0.0065715548 -0.0065715548 -3.0575449e-08 -4.6243171e-07 3.3783498e-07 3.2870388e-08 -0.0065715548 0 1856000 -0.0065715549 -0.0065715549 -2.99633e-08 -4.530041e-07 3.3093197e-07 3.2182227e-08 -0.0065715549 0 1856100 -0.0065715549 -0.0065715549 -2.9369392e-08 -4.438358e-07 3.2421818e-07 3.1509441e-08 -0.0065715549 0 1856200 -0.0065715549 -0.0065715549 -2.8793088e-08 -4.3491896e-07 3.176879e-07 3.0851791e-08 -0.0065715549 0 1856300 -0.006571555 -0.006571555 -2.8233747e-08 -4.2624591e-07 3.113356e-07 3.0209062e-08 -0.006571555 0 1856400 -0.006571555 -0.006571555 -2.7690766e-08 -4.1780926e-07 3.0515596e-07 2.9581005e-08 -0.006571555 0 1856500 -0.0065715551 -0.0065715551 -2.7163574e-08 -4.0960185e-07 2.9914375e-07 2.896738e-08 -0.0065715551 0 1856600 -0.0065715551 -0.0065715551 -2.6651621e-08 -4.0161676e-07 2.9329397e-07 2.8367924e-08 -0.0065715551 0 1856700 -0.0065715551 -0.0065715551 -2.6154364e-08 -3.9384726e-07 2.8760176e-07 2.7782411e-08 -0.0065715551 0 1856800 -0.0065715552 -0.0065715552 -2.5671302e-08 -3.8628686e-07 2.8206239e-07 2.7210557e-08 -0.0065715552 0 1856900 -0.0065715552 -0.0065715552 -2.5201939e-08 -3.7892926e-07 2.7667132e-07 2.6652124e-08 -0.0065715552 0 1857000 -0.0065715552 -0.0065715552 -2.4745819e-08 -3.7176838e-07 2.7142409e-07 2.6106831e-08 -0.0065715552 0 1857100 -0.0065715553 -0.0065715553 -2.4302478e-08 -3.647983e-07 2.6631643e-07 2.5574433e-08 -0.0065715553 0 1857200 -0.0065715553 -0.0065715553 -2.3871482e-08 -3.5801331e-07 2.6134421e-07 2.5054659e-08 -0.0065715553 0 1857300 -0.0065715553 -0.0065715553 -2.3452416e-08 -3.5140787e-07 2.5650337e-07 2.4547259e-08 -0.0065715553 0 1857400 -0.0065715554 -0.0065715554 -2.3044893e-08 -3.4497666e-07 2.5179002e-07 2.4051959e-08 -0.0065715554 0 1857500 -0.0065715554 -0.0065715554 -2.2648508e-08 -3.3871445e-07 2.472004e-07 2.3568518e-08 -0.0065715554 0 1857600 -0.0065715554 -0.0065715554 -2.2262909e-08 -3.3261622e-07 2.4273084e-07 2.3096653e-08 -0.0065715554 0 1857700 -0.0065715555 -0.0065715555 -2.1887725e-08 -3.2667711e-07 2.383778e-07 2.2636135e-08 -0.0065715555 0 1857800 -0.0065715555 -0.0065715555 -2.1522626e-08 -3.208924e-07 2.3413784e-07 2.2186687e-08 -0.0065715555 0 1857900 -0.0065715555 -0.0065715555 -2.1167277e-08 -3.1525753e-07 2.3000762e-07 2.1748076e-08 -0.0065715555 0 1858000 -0.0065715556 -0.0065715556 -2.0821354e-08 -3.0976805e-07 2.2598393e-07 2.1320055e-08 -0.0065715556 0 1858100 -0.0065715556 -0.0065715556 -2.0484566e-08 -3.0441971e-07 2.2206365e-07 2.0902369e-08 -0.0065715556 0 1858200 -0.0065715556 -0.0065715556 -2.0156599e-08 -2.9920834e-07 2.1824374e-07 2.0494801e-08 -0.0065715556 0 1858300 -0.0065715556 -0.0065715556 -1.9837201e-08 -2.9412992e-07 2.1452126e-07 2.0097064e-08 -0.0065715556 0 1858400 -0.0065715557 -0.0065715557 -1.9526074e-08 -2.8918056e-07 2.1089337e-07 1.9708961e-08 -0.0065715557 0 1858500 -0.0065715557 -0.0065715557 -1.922296e-08 -2.8435648e-07 2.0735734e-07 1.9330265e-08 -0.0065715557 0 1858600 -0.0065715557 -0.0065715557 -1.8927614e-08 -2.7965403e-07 2.0391045e-07 1.8960735e-08 -0.0065715557 0 1858700 -0.0065715558 -0.0065715558 -1.8639781e-08 -2.7506967e-07 2.0055016e-07 1.8600162e-08 -0.0065715558 0 1858800 -0.0065715558 -0.0065715558 -1.8359237e-08 -2.7059996e-07 1.9727394e-07 1.824831e-08 -0.0065715558 0 1858900 -0.0065715558 -0.0065715558 -1.8085742e-08 -2.6624157e-07 1.9407935e-07 1.7904992e-08 -0.0065715558 0 1859000 -0.0065715558 -0.0065715558 -1.7819089e-08 -2.6199128e-07 1.9096405e-07 1.7569967e-08 -0.0065715558 0 1859100 -0.0065715559 -0.0065715559 -1.7559062e-08 -2.5784598e-07 1.8792575e-07 1.7243044e-08 -0.0065715559 0 1859200 -0.0065715559 -0.0065715559 -1.7305468e-08 -2.5380265e-07 1.8496223e-07 1.6924019e-08 -0.0065715559 0 1859300 -0.0065715559 -0.0065715559 -1.7058091e-08 -2.4985833e-07 1.8207136e-07 1.6612697e-08 -0.0065715559 0 1859400 -0.0065715559 -0.0065715559 -1.6816758e-08 -2.460102e-07 1.7925105e-07 1.6308881e-08 -0.0065715559 0 1859500 -0.006571556 -0.006571556 -1.6581268e-08 -2.4225549e-07 1.7649929e-07 1.6012399e-08 -0.006571556 0 1859600 -0.006571556 -0.006571556 -1.6351473e-08 -2.3859156e-07 1.7381412e-07 1.5723023e-08 -0.006571556 0 1859700 -0.006571556 -0.006571556 -1.6127178e-08 -2.3501579e-07 1.7119365e-07 1.5440608e-08 -0.006571556 0 1859800 -0.006571556 -0.006571556 -1.5908222e-08 -2.3152568e-07 1.6863604e-07 1.516498e-08 -0.006571556 0 1859900 -0.0065715561 -0.0065715561 -1.5694461e-08 -2.2811883e-07 1.6613951e-07 1.4895938e-08 -0.0065715561 0 1860000 -0.0065715561 -0.0065715561 -1.5485724e-08 -2.2479284e-07 1.6370233e-07 1.4633334e-08 -0.0065715561 0 1860100 -0.0065715561 -0.0065715561 -1.528187e-08 -2.2154545e-07 1.6132284e-07 1.4376997e-08 -0.0065715561 0 1860200 -0.0065715561 -0.0065715561 -1.5082758e-08 -2.1837445e-07 1.5899941e-07 1.4126763e-08 -0.0065715561 0 1860300 -0.0065715562 -0.0065715562 -1.4888244e-08 -2.1527768e-07 1.5673047e-07 1.3882483e-08 -0.0065715562 0 1860400 -0.0065715562 -0.0065715562 -1.4698198e-08 -2.1225307e-07 1.5451448e-07 1.3643995e-08 -0.0065715562 0 1860500 -0.0065715562 -0.0065715562 -1.4512485e-08 -2.092986e-07 1.5234999e-07 1.3411158e-08 -0.0065715562 0 1860600 -0.0065715562 -0.0065715562 -1.4330996e-08 -2.0641232e-07 1.5023552e-07 1.3183809e-08 -0.0065715562 0 1860700 -0.0065715563 -0.0065715563 -1.4153585e-08 -2.0359231e-07 1.4816973e-07 1.296183e-08 -0.0065715563 0 1860800 -0.0065715563 -0.0065715563 -1.398015e-08 -2.0083675e-07 1.4615124e-07 1.2745064e-08 -0.0065715563 0 1860900 -0.0065715563 -0.0065715563 -1.3810573e-08 -1.9814385e-07 1.4417875e-07 1.2533378e-08 -0.0065715563 0 1861000 -0.0065715563 -0.0065715563 -1.3644752e-08 -1.9551189e-07 1.4225099e-07 1.2326642e-08 -0.0065715563 0 1861100 -0.0065715564 -0.0065715564 -1.348258e-08 -1.9293918e-07 1.4036672e-07 1.2124717e-08 -0.0065715564 0 1861200 -0.0065715564 -0.0065715564 -1.3323946e-08 -1.904241e-07 1.3852477e-07 1.1927498e-08 -0.0065715564 0 1861300 -0.0065715564 -0.0065715564 -1.3168751e-08 -1.8796507e-07 1.3672396e-07 1.173486e-08 -0.0065715564 0 1861400 -0.0065715564 -0.0065715564 -1.3016908e-08 -1.8556056e-07 1.3496317e-07 1.1546662e-08 -0.0065715564 0 1861500 -0.0065715565 -0.0065715565 -1.286832e-08 -1.8320909e-07 1.3324132e-07 1.1362809e-08 -0.0065715565 0 1861600 -0.0065715565 -0.0065715565 -1.2722888e-08 -1.809092e-07 1.3155735e-07 1.1183188e-08 -0.0065715565 0 1861700 -0.0065715565 -0.0065715565 -1.258054e-08 -1.7865951e-07 1.2991022e-07 1.1007675e-08 -0.0065715565 0 1861800 -0.0065715565 -0.0065715565 -1.2441181e-08 -1.7645867e-07 1.2829896e-07 1.0836174e-08 -0.0065715565 0 1861900 -0.0065715565 -0.0065715565 -1.2304734e-08 -1.7430535e-07 1.2672258e-07 1.0668574e-08 -0.0065715565 0 1862000 -0.0065715566 -0.0065715566 -1.2171117e-08 -1.7219829e-07 1.2518015e-07 1.0504779e-08 -0.0065715566 0 1862100 -0.0065715566 -0.0065715566 -1.2040259e-08 -1.7013624e-07 1.2367077e-07 1.0344693e-08 -0.0065715566 0 1862200 -0.0065715566 -0.0065715566 -1.1912075e-08 -1.6811799e-07 1.2219356e-07 1.0188205e-08 -0.0065715566 0 1862300 -0.0065715566 -0.0065715566 -1.1786505e-08 -1.6614239e-07 1.2074765e-07 1.0035232e-08 -0.0065715566 0 1862400 -0.0065715566 -0.0065715566 -1.1663472e-08 -1.642083e-07 1.1933221e-07 9.8856809e-09 -0.0065715566 0 1862500 -0.0065715567 -0.0065715567 -1.1542912e-08 -1.6231465e-07 1.1794645e-07 9.7394633e-09 -0.0065715567 0 1862600 -0.0065715567 -0.0065715567 -1.1424751e-08 -1.6046031e-07 1.1658956e-07 9.5965013e-09 -0.0065715567 0 1862700 -0.0065715567 -0.0065715567 -1.1308936e-08 -1.5864432e-07 1.1526081e-07 9.4567004e-09 -0.0065715567 0 1862800 -0.0065715567 -0.0065715567 -1.1195397e-08 -1.5686562e-07 1.1395945e-07 9.3199814e-09 -0.0065715567 0 1862895 -0.0065715567 -0.0065715567 -1.1089596e-08 -1.5520953e-07 1.1274786e-07 9.1928812e-09 -0.0065715567 0 Loop time of 42.9288 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657155282186 -0.00657155674496 -0.00657155674516 Force two-norm initial, final = 4.34891e-06 4.4967e-07 Force max component initial, final = 3.32919e-06 9.48219e-08 Final line search alpha, max atom move = 1 9.48219e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.796 | 38.796 | 38.796 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9343 | 0.9343 | 0.9343 | 0.0 | 2.18 Output | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 0.01 Modify | 0.092545 | 0.092545 | 0.092545 | 0.0 | 0.22 Other | | 3.103 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862895 -0.0065718733 -0.0065718733 -0.00042928941 0.00072133028 -0.00073112274 -0.0012780758 -0.0065718733 0 1862900 -0.0065718734 -0.0065718734 -0.00020837051 0.00062009959 -0.00045940151 -0.0007858096 -0.0065718734 0 1863000 -0.0065718735 -0.0065718735 -5.8109355e-08 7.4219972e-07 -7.6118992e-07 -1.5533786e-07 -0.0065718735 0 1863100 -0.0065718736 -0.0065718736 -5.7709766e-08 -8.5676564e-07 6.2881498e-07 5.4821358e-08 -0.0065718736 0 1863200 -0.0065718737 -0.0065718737 -5.6185235e-08 -8.4022353e-07 6.1795581e-07 5.3712007e-08 -0.0065718737 0 1863300 -0.0065718738 -0.0065718738 -5.4712526e-08 -8.1996207e-07 6.0311059e-07 5.2713902e-08 -0.0065718738 0 1863400 -0.0065718739 -0.0065718739 -5.3293132e-08 -8.002847e-07 5.8868389e-07 5.1721423e-08 -0.0065718739 0 1863500 -0.006571874 -0.006571874 -5.1924749e-08 -7.8118513e-07 5.7467558e-07 5.0735313e-08 -0.006571874 0 1863600 -0.006571874 -0.006571874 -5.0605152e-08 -7.6264522e-07 5.6107293e-07 4.9756838e-08 -0.006571874 0 1863700 -0.0065718741 -0.0065718741 -4.9332269e-08 -7.4464742e-07 5.4786351e-07 4.8787103e-08 -0.0065718741 0 1863800 -0.0065718742 -0.0065718742 -4.8104089e-08 -7.2717472e-07 5.350353e-07 4.7827147e-08 -0.0065718742 0 1863900 -0.0065718743 -0.0065718743 -4.6918739e-08 -7.1021068e-07 5.2257664e-07 4.6877819e-08 -0.0065718743 0 1864000 -0.0065718743 -0.0065718743 -4.5774412e-08 -6.9373938e-07 5.1047624e-07 4.5939906e-08 -0.0065718743 0 1864100 -0.0065718744 -0.0065718744 -4.4669392e-08 -6.7774543e-07 4.9872314e-07 4.5014106e-08 -0.0065718744 0 1864200 -0.0065718745 -0.0065718745 -4.3602061e-08 -6.6221391e-07 4.8730673e-07 4.4100995e-08 -0.0065718745 0 1864300 -0.0065718745 -0.0065718745 -4.2570869e-08 -6.4713042e-07 4.7621672e-07 4.3201091e-08 -0.0065718745 0 1864400 -0.0065718746 -0.0065718746 -4.1574335e-08 -6.3248098e-07 4.6544314e-07 4.2314832e-08 -0.0065718746 0 1864500 -0.0065718747 -0.0065718747 -4.0611063e-08 -6.1825212e-07 4.5497636e-07 4.1442573e-08 -0.0065718747 0 1864600 -0.0065718747 -0.0065718747 -3.9679699e-08 -6.0443074e-07 4.44807e-07 4.058464e-08 -0.0065718747 0 1864700 -0.0065718748 -0.0065718748 -3.877899e-08 -5.9100421e-07 4.3492598e-07 3.9741264e-08 -0.0065718748 0 1864800 -0.0065718748 -0.0065718748 -3.7907704e-08 -5.7796028e-07 4.2532452e-07 3.8912651e-08 -0.0065718748 0 1864900 -0.0065718749 -0.0065718749 -3.7064686e-08 -5.6528712e-07 4.1599411e-07 3.8098944e-08 -0.0065718749 0 1865000 -0.0065718749 -0.0065718749 -3.6248823e-08 -5.5297324e-07 4.0692652e-07 3.7300243e-08 -0.0065718749 0 1865100 -0.006571875 -0.006571875 -3.5459076e-08 -5.4100757e-07 3.9811373e-07 3.6516613e-08 -0.006571875 0 1865200 -0.0065718751 -0.0065718751 -3.4694417e-08 -5.2937934e-07 3.89548e-07 3.5748088e-08 -0.0065718751 0 1865300 -0.0065718751 -0.0065718751 -3.3953895e-08 -5.1807817e-07 3.8122183e-07 3.4994654e-08 -0.0065718751 0 1865400 -0.0065718751 -0.0065718751 -3.3236586e-08 -5.0709401e-07 3.7312796e-07 3.4256293e-08 -0.0065718751 0 1865500 -0.0065718752 -0.0065718752 -3.2541615e-08 -4.9641711e-07 3.6525933e-07 3.3532937e-08 -0.0065718752 0 1865600 -0.0065718752 -0.0065718752 -3.1868145e-08 -4.8603805e-07 3.5760912e-07 3.2824492e-08 -0.0065718752 0 1865700 -0.0065718753 -0.0065718753 -3.1215366e-08 -4.7594769e-07 3.5017073e-07 3.2130865e-08 -0.0065718753 0 1865800 -0.0065718753 -0.0065718753 -3.0582513e-08 -4.661372e-07 3.4293774e-07 3.1451922e-08 -0.0065718753 0 1865900 -0.0065718754 -0.0065718754 -2.9968843e-08 -4.5659804e-07 3.3590397e-07 3.0787542e-08 -0.0065718754 0 1866000 -0.0065718754 -0.0065718754 -2.9373672e-08 -4.4732193e-07 3.2906337e-07 3.0137536e-08 -0.0065718754 0 1866100 -0.0065718755 -0.0065718755 -2.8796309e-08 -4.3830086e-07 3.2241016e-07 2.9501774e-08 -0.0065718755 0 1866200 -0.0065718755 -0.0065718755 -2.8236114e-08 -4.2952706e-07 3.1593867e-07 2.8880047e-08 -0.0065718755 0 1866300 -0.0065718756 -0.0065718756 -2.7692478e-08 -4.2099302e-07 3.0964343e-07 2.8272161e-08 -0.0065718756 0 1866400 -0.0065718756 -0.0065718756 -2.7164791e-08 -4.1269147e-07 3.0351916e-07 2.7677939e-08 -0.0065718756 0 1866500 -0.0065718756 -0.0065718756 -2.6652501e-08 -4.0461538e-07 2.9756073e-07 2.709715e-08 -0.0065718756 0 1866600 -0.0065718757 -0.0065718757 -2.6155066e-08 -3.9675793e-07 2.9176315e-07 2.6529582e-08 -0.0065718757 0 1866700 -0.0065718757 -0.0065718757 -2.5671954e-08 -3.8911251e-07 2.8612162e-07 2.5975024e-08 -0.0065718757 0 1866800 -0.0065718757 -0.0065718757 -2.5202669e-08 -3.8167274e-07 2.8063149e-07 2.5433248e-08 -0.0065718757 0 1866900 -0.0065718758 -0.0065718758 -2.4746731e-08 -3.7443243e-07 2.752882e-07 2.490404e-08 -0.0065718758 0 1867000 -0.0065718758 -0.0065718758 -2.4303677e-08 -3.6738558e-07 2.700874e-07 2.4387151e-08 -0.0065718758 0 1867100 -0.0065718759 -0.0065718759 -2.3873071e-08 -3.605264e-07 2.6502484e-07 2.3882347e-08 -0.0065718759 0 1867200 -0.0065718759 -0.0065718759 -2.3454487e-08 -3.5384927e-07 2.600964e-07 2.3389401e-08 -0.0065718759 0 1867300 -0.0065718759 -0.0065718759 -2.3047499e-08 -3.4734872e-07 2.5529813e-07 2.2908095e-08 -0.0065718759 0 1867400 -0.006571876 -0.006571876 -2.2651752e-08 -3.4101953e-07 2.5062613e-07 2.2438152e-08 -0.006571876 0 1867500 -0.006571876 -0.006571876 -2.2266842e-08 -3.3485657e-07 2.4607667e-07 2.1979367e-08 -0.006571876 0 1867600 -0.006571876 -0.006571876 -2.1892412e-08 -3.2885489e-07 2.4164615e-07 2.1531507e-08 -0.006571876 0 1867700 -0.0065718761 -0.0065718761 -2.1528109e-08 -3.2300972e-07 2.3733105e-07 2.109434e-08 -0.0065718761 0 1867800 -0.0065718761 -0.0065718761 -2.1173611e-08 -3.1731641e-07 2.3312795e-07 2.0667619e-08 -0.0065718761 0 1867900 -0.0065718761 -0.0065718761 -2.0828594e-08 -3.1177048e-07 2.2903357e-07 2.0251121e-08 -0.0065718761 0 1868000 -0.0065718762 -0.0065718762 -2.0492731e-08 -3.0636757e-07 2.2504474e-07 1.9844635e-08 -0.0065718762 0 1868100 -0.0065718762 -0.0065718762 -2.0165753e-08 -3.0110347e-07 2.2115831e-07 1.9447906e-08 -0.0065718762 0 1868200 -0.0065718762 -0.0065718762 -1.9847345e-08 -2.9597411e-07 2.1737134e-07 1.9060732e-08 -0.0065718762 0 1868300 -0.0065718763 -0.0065718763 -1.9537248e-08 -2.9097552e-07 2.1368088e-07 1.8682893e-08 -0.0065718763 0 1868400 -0.0065718763 -0.0065718763 -1.9235189e-08 -2.8610387e-07 2.1008414e-07 1.8314164e-08 -0.0065718763 0 1868500 -0.0065718763 -0.0065718763 -1.8940913e-08 -2.8135546e-07 2.0657838e-07 1.7954341e-08 -0.0065718763 0 1868600 -0.0065718764 -0.0065718764 -1.8654171e-08 -2.7672668e-07 2.0316096e-07 1.7603208e-08 -0.0065718764 0 1868700 -0.0065718764 -0.0065718764 -1.8374731e-08 -2.7221407e-07 1.9982932e-07 1.7260556e-08 -0.0065718764 0 1868800 -0.0065718764 -0.0065718764 -1.8102352e-08 -2.6781422e-07 1.9658097e-07 1.6926195e-08 -0.0065718764 0 1868900 -0.0065718764 -0.0065718764 -1.7836832e-08 -2.6352389e-07 1.934135e-07 1.6599896e-08 -0.0065718764 0 1869000 -0.0065718765 -0.0065718765 -1.7577943e-08 -2.5933991e-07 1.9032459e-07 1.6281486e-08 -0.0065718765 0 1869100 -0.0065718765 -0.0065718765 -1.7325486e-08 -2.5525919e-07 1.8731197e-07 1.5970765e-08 -0.0065718765 0 1869200 -0.0065718765 -0.0065718765 -1.7079261e-08 -2.5127877e-07 1.8437344e-07 1.5667549e-08 -0.0065718765 0 1869300 -0.0065718766 -0.0065718766 -1.6839086e-08 -2.4739578e-07 1.8150688e-07 1.5371639e-08 -0.0065718766 0 1869400 -0.0065718766 -0.0065718766 -1.6604753e-08 -2.4360738e-07 1.7871025e-07 1.5082875e-08 -0.0065718766 0 1869500 -0.0065718766 -0.0065718766 -1.6376101e-08 -2.399109e-07 1.7598153e-07 1.4801069e-08 -0.0065718766 0 1869600 -0.0065718766 -0.0065718766 -1.6152959e-08 -2.3630371e-07 1.7331879e-07 1.452604e-08 -0.0065718766 0 1869700 -0.0065718767 -0.0065718767 -1.5935155e-08 -2.3278325e-07 1.7072016e-07 1.4257622e-08 -0.0065718767 0 1869800 -0.0065718767 -0.0065718767 -1.5722536e-08 -2.2934707e-07 1.6818382e-07 1.3995651e-08 -0.0065718767 0 1869900 -0.0065718767 -0.0065718767 -1.551494e-08 -2.2599279e-07 1.6570801e-07 1.3739963e-08 -0.0065718767 0 1870000 -0.0065718768 -0.0065718768 -1.5312219e-08 -2.2271806e-07 1.6329101e-07 1.3490397e-08 -0.0065718768 0 1870100 -0.0065718768 -0.0065718768 -1.5114233e-08 -2.1952065e-07 1.6093116e-07 1.3246793e-08 -0.0065718768 0 1870200 -0.0065718768 -0.0065718768 -1.4920845e-08 -2.1639841e-07 1.5862687e-07 1.3009003e-08 -0.0065718768 0 1870300 -0.0065718768 -0.0065718768 -1.4731916e-08 -2.1334919e-07 1.5637656e-07 1.2776876e-08 -0.0065718768 0 1870400 -0.0065718769 -0.0065718769 -1.4547309e-08 -2.1037094e-07 1.5417875e-07 1.2550272e-08 -0.0065718769 0 1870500 -0.0065718769 -0.0065718769 -1.4366911e-08 -2.0746172e-07 1.5203194e-07 1.2329046e-08 -0.0065718769 0 1870600 -0.0065718769 -0.0065718769 -1.419059e-08 -2.0461957e-07 1.4993473e-07 1.2113067e-08 -0.0065718769 0 1870700 -0.0065718769 -0.0065718769 -1.4018235e-08 -2.0184263e-07 1.4788574e-07 1.190218e-08 -0.0065718769 0 1870800 -0.006571877 -0.006571877 -1.384973e-08 -1.991291e-07 1.4588363e-07 1.1696278e-08 -0.006571877 0 1870900 -0.006571877 -0.006571877 -1.3684965e-08 -1.9647721e-07 1.4392711e-07 1.1495213e-08 -0.006571877 0 1871000 -0.006571877 -0.006571877 -1.3523831e-08 -1.9388528e-07 1.4201492e-07 1.1298871e-08 -0.006571877 0 1871100 -0.006571877 -0.006571877 -1.3366229e-08 -1.9135164e-07 1.4014583e-07 1.1107127e-08 -0.006571877 0 1871200 -0.0065718771 -0.0065718771 -1.3212063e-08 -1.8887471e-07 1.3831866e-07 1.0919863e-08 -0.0065718771 0 1871300 -0.0065718771 -0.0065718771 -1.3061229e-08 -1.8645293e-07 1.3653228e-07 1.0736957e-08 -0.0065718771 0 1871400 -0.0065718771 -0.0065718771 -1.2913642e-08 -1.8408478e-07 1.3478556e-07 1.0558292e-08 -0.0065718771 0 1871500 -0.0065718771 -0.0065718771 -1.2769203e-08 -1.8176882e-07 1.3307743e-07 1.0383778e-08 -0.0065718771 0 1871600 -0.0065718772 -0.0065718772 -1.2627826e-08 -1.7950361e-07 1.3140684e-07 1.0213294e-08 -0.0065718772 0 1871700 -0.0065718772 -0.0065718772 -1.2489428e-08 -1.772878e-07 1.2977277e-07 1.0046738e-08 -0.0065718772 0 1871800 -0.0065718772 -0.0065718772 -1.2353935e-08 -1.7512005e-07 1.2817425e-07 9.8839923e-09 -0.0065718772 0 1871900 -0.0065718772 -0.0065718772 -1.222126e-08 -1.7299905e-07 1.2661029e-07 9.7249868e-09 -0.0065718772 0 1872000 -0.0065718773 -0.0065718773 -1.2091326e-08 -1.7092357e-07 1.2507999e-07 9.5696047e-09 -0.0065718773 0 1872100 -0.0065718773 -0.0065718773 -1.1964063e-08 -1.6889238e-07 1.2358243e-07 9.4177587e-09 -0.0065718773 0 1872200 -0.0065718773 -0.0065718773 -1.1839387e-08 -1.669043e-07 1.2211677e-07 9.2693623e-09 -0.0065718773 0 1872300 -0.0065718773 -0.0065718773 -1.1717245e-08 -1.6495817e-07 1.2068213e-07 9.124304e-09 -0.0065718773 0 1872400 -0.0065718773 -0.0065718773 -1.1597557e-08 -1.630529e-07 1.192777e-07 8.9825288e-09 -0.0065718773 0 1872500 -0.0065718774 -0.0065718774 -1.1480264e-08 -1.6118739e-07 1.1790267e-07 8.8439281e-09 -0.0065718774 0 1872600 -0.0065718774 -0.0065718774 -1.1365306e-08 -1.5936061e-07 1.1655627e-07 8.7084239e-09 -0.0065718774 0 1872700 -0.0065718774 -0.0065718774 -1.12526e-08 -1.5757152e-07 1.1523776e-07 8.5759632e-09 -0.0065718774 0 1872800 -0.0065718774 -0.0065718774 -1.1142116e-08 -1.5581916e-07 1.1394639e-07 8.4464218e-09 -0.0065718774 0 1872895 -0.0065718775 -0.0065718775 -1.1039141e-08 -1.5418754e-07 1.1274409e-07 8.3260225e-09 -0.0065718775 0 Loop time of 42.9905 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657187328374 -0.00657187745756 -0.00657187745778 Force two-norm initial, final = 4.44361e-06 4.69167e-07 Force max component initial, final = 3.37231e-06 9.75874e-08 Final line search alpha, max atom move = 1 9.75874e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.579 | 38.579 | 38.579 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1036 | 1.1036 | 1.1036 | 0.0 | 2.57 Output | 0.0031216 | 0.0031216 | 0.0031216 | 0.0 | 0.01 Modify | 0.047698 | 0.047698 | 0.047698 | 0.0 | 0.11 Other | | 3.257 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872895 -0.0065721973 -0.0065721973 -0.00043307201 0.00074649356 -0.00075549673 -0.0012902129 -0.0065721973 0 1872900 -0.0065721974 -0.0065721974 -0.00021019844 0.00063968317 -0.00047688575 -0.00079339275 -0.0065721974 0 1873000 -0.0065721976 -0.0065721976 -5.6442478e-08 8.1512802e-07 -8.2166681e-07 -1.6278864e-07 -0.0065721976 0 1873100 -0.0065721977 -0.0065721977 -5.6084288e-08 -8.3940996e-07 6.2054604e-07 5.0611052e-08 -0.0065721977 0 1873200 -0.0065721978 -0.0065721978 -5.4601996e-08 -8.2347904e-07 6.1006698e-07 4.9606069e-08 -0.0065721978 0 1873300 -0.0065721979 -0.0065721979 -5.3170519e-08 -8.036632e-07 5.9544411e-07 4.8707528e-08 -0.0065721979 0 1873400 -0.006572198 -0.006572198 -5.179134e-08 -7.8441777e-07 5.8123254e-07 4.7811216e-08 -0.006572198 0 1873500 -0.0065721981 -0.0065721981 -5.0462181e-08 -7.657373e-07 5.6743278e-07 4.6917982e-08 -0.0065721981 0 1873600 -0.0065721981 -0.0065721981 -4.9180829e-08 -7.4760405e-07 5.5403232e-07 4.6029248e-08 -0.0065721981 0 1873700 -0.0065721982 -0.0065721982 -4.7945237e-08 -7.3000089e-07 5.4101894e-07 4.5146238e-08 -0.0065721982 0 1873800 -0.0065721983 -0.0065721983 -4.6753404e-08 -7.1291114e-07 5.2838082e-07 4.4270106e-08 -0.0065721983 0 1873900 -0.0065721984 -0.0065721984 -4.5603483e-08 -6.9631876e-07 5.1610649e-07 4.3401819e-08 -0.0065721984 0 1874000 -0.0065721984 -0.0065721984 -4.4493693e-08 -6.8020819e-07 5.0418483e-07 4.2542281e-08 -0.0065721984 0 1874100 -0.0065721985 -0.0065721985 -4.342233e-08 -6.6456436e-07 4.9260511e-07 4.1692262e-08 -0.0065721985 0 1874200 -0.0065721986 -0.0065721986 -4.2387789e-08 -6.493727e-07 4.8135686e-07 4.0852471e-08 -0.0065721986 0 1874300 -0.0065721987 -0.0065721987 -4.1388543e-08 -6.3461911e-07 4.7042996e-07 4.0023522e-08 -0.0065721987 0 1874400 -0.0065721987 -0.0065721987 -4.0423136e-08 -6.2028995e-07 4.5981461e-07 3.9205928e-08 -0.0065721987 0 1874500 -0.0065721988 -0.0065721988 -3.9490187e-08 -6.0637203e-07 4.4950132e-07 3.8400142e-08 -0.0065721988 0 1874600 -0.0065721988 -0.0065721988 -3.8588362e-08 -5.9285255e-07 4.394809e-07 3.7606565e-08 -0.0065721988 0 1874700 -0.0065721989 -0.0065721989 -3.7716417e-08 -5.7971916e-07 4.2974439e-07 3.6825511e-08 -0.0065721989 0 1874800 -0.006572199 -0.006572199 -3.6873153e-08 -5.6695988e-07 4.2028317e-07 3.6057257e-08 -0.006572199 0 1874900 -0.006572199 -0.006572199 -3.6057423e-08 -5.5456315e-07 4.1108886e-07 3.5302022e-08 -0.006572199 0 1875000 -0.0065721991 -0.0065721991 -3.5268142e-08 -5.4251773e-07 4.0215332e-07 3.4559982e-08 -0.0065721991 0 1875100 -0.0065721991 -0.0065721991 -3.4504267e-08 -5.3081279e-07 3.9346872e-07 3.3831265e-08 -0.0065721991 0 1875200 -0.0065721992 -0.0065721992 -3.3764814e-08 -5.1943783e-07 3.8502742e-07 3.311596e-08 -0.0065721992 0 1875300 -0.0065721992 -0.0065721992 -3.3048828e-08 -5.0838269e-07 3.7682206e-07 3.2414145e-08 -0.0065721992 0 1875400 -0.0065721993 -0.0065721993 -3.2355424e-08 -4.9763752e-07 3.6884544e-07 3.1725808e-08 -0.0065721993 0 1875500 -0.0065721993 -0.0065721993 -3.1683712e-08 -4.871928e-07 3.6109068e-07 3.1050981e-08 -0.0065721993 0 1875600 -0.0065721994 -0.0065721994 -3.1032896e-08 -4.7703932e-07 3.5355102e-07 3.038961e-08 -0.0065721994 0 1875700 -0.0065721994 -0.0065721994 -3.0402173e-08 -4.6716817e-07 3.4622e-07 2.9741654e-08 -0.0065721994 0 1875800 -0.0065721995 -0.0065721995 -2.9790796e-08 -4.5757069e-07 3.3909127e-07 2.9107034e-08 -0.0065721995 0 1875900 -0.0065721995 -0.0065721995 -2.9198039e-08 -4.4823852e-07 3.3215874e-07 2.8485661e-08 -0.0065721995 0 1876000 -0.0065721996 -0.0065721996 -2.8623229e-08 -4.391636e-07 3.254165e-07 2.7877406e-08 -0.0065721996 0 1876100 -0.0065721996 -0.0065721996 -2.8065685e-08 -4.3033806e-07 3.1885883e-07 2.7282174e-08 -0.0065721996 0 1876200 -0.0065721997 -0.0065721997 -2.7524797e-08 -4.2175433e-07 3.1248014e-07 2.6699802e-08 -0.0065721997 0 1876300 -0.0065721997 -0.0065721997 -2.6999943e-08 -4.1340507e-07 3.0627509e-07 2.6130148e-08 -0.0065721997 0 1876400 -0.0065721998 -0.0065721998 -2.6490556e-08 -4.0528315e-07 3.0023843e-07 2.557305e-08 -0.0065721998 0 1876500 -0.0065721998 -0.0065721998 -2.5996079e-08 -3.9738171e-07 2.9436514e-07 2.5028334e-08 -0.0065721998 0 1876600 -0.0065721999 -0.0065721999 -2.551599e-08 -3.8969408e-07 2.8865029e-07 2.449582e-08 -0.0065721999 0 1876700 -0.0065721999 -0.0065721999 -2.5049761e-08 -3.8221379e-07 2.8308918e-07 2.3975336e-08 -0.0065721999 0 1876800 -0.0065721999 -0.0065721999 -2.4596923e-08 -3.7493464e-07 2.7767719e-07 2.3466679e-08 -0.0065721999 0 1876900 -0.0065722 -0.0065722 -2.4156994e-08 -3.6785051e-07 2.7240987e-07 2.2969653e-08 -0.0065722 0 1877000 -0.0065722 -0.0065722 -2.3729535e-08 -3.6095558e-07 2.6728293e-07 2.2484056e-08 -0.0065722 0 1877100 -0.0065722001 -0.0065722001 -2.3314111e-08 -3.542442e-07 2.6229218e-07 2.2009693e-08 -0.0065722001 0 1877200 -0.0065722001 -0.0065722001 -2.2910312e-08 -3.4771084e-07 2.5743355e-07 2.1546357e-08 -0.0065722001 0 1877300 -0.0065722001 -0.0065722001 -2.2517734e-08 -3.4135019e-07 2.5270316e-07 2.1093828e-08 -0.0065722001 0 1877400 -0.0065722002 -0.0065722002 -2.2136e-08 -3.351571e-07 2.4809718e-07 2.0651923e-08 -0.0065722002 0 1877500 -0.0065722002 -0.0065722002 -2.1764751e-08 -3.2912658e-07 2.4361193e-07 2.0220394e-08 -0.0065722002 0 1877600 -0.0065722002 -0.0065722002 -2.1403612e-08 -3.232538e-07 2.3924387e-07 1.9799087e-08 -0.0065722002 0 1877700 -0.0065722003 -0.0065722003 -2.1052271e-08 -3.1753407e-07 2.3498951e-07 1.9387746e-08 -0.0065722003 0 1877800 -0.0065722003 -0.0065722003 -2.071039e-08 -3.1196286e-07 2.3084552e-07 1.8986169e-08 -0.0065722003 0 1877900 -0.0065722003 -0.0065722003 -2.0377658e-08 -3.0653579e-07 2.2680866e-07 1.8594161e-08 -0.0065722003 0 1878000 -0.0065722004 -0.0065722004 -2.0053768e-08 -3.012486e-07 2.2287576e-07 1.8211533e-08 -0.0065722004 0 1878100 -0.0065722004 -0.0065722004 -1.973845e-08 -2.9609717e-07 2.1904379e-07 1.7838024e-08 -0.0065722004 0 1878200 -0.0065722004 -0.0065722004 -1.943141e-08 -2.9107749e-07 2.1530979e-07 1.7473474e-08 -0.0065722004 0 1878300 -0.0065722005 -0.0065722005 -1.9132379e-08 -2.8618573e-07 2.1167091e-07 1.7117682e-08 -0.0065722005 0 1878400 -0.0065722005 -0.0065722005 -1.8841105e-08 -2.8141812e-07 2.0812437e-07 1.6770438e-08 -0.0065722005 0 1878500 -0.0065722005 -0.0065722005 -1.8557333e-08 -2.7677103e-07 2.0466748e-07 1.6431554e-08 -0.0065722005 0 1878600 -0.0065722006 -0.0065722006 -1.8280832e-08 -2.7224096e-07 2.0129764e-07 1.6100827e-08 -0.0065722006 0 1878700 -0.0065722006 -0.0065722006 -1.8011368e-08 -2.6782449e-07 1.9801232e-07 1.5778072e-08 -0.0065722006 0 1878800 -0.0065722006 -0.0065722006 -1.7748725e-08 -2.6351834e-07 1.9480907e-07 1.5463096e-08 -0.0065722006 0 1878900 -0.0065722007 -0.0065722007 -1.7492678e-08 -2.5931928e-07 1.9168553e-07 1.5155718e-08 -0.0065722007 0 1879000 -0.0065722007 -0.0065722007 -1.7243021e-08 -2.5522424e-07 1.886394e-07 1.4855772e-08 -0.0065722007 0 1879100 -0.0065722007 -0.0065722007 -1.699957e-08 -2.5123021e-07 1.8566845e-07 1.4563047e-08 -0.0065722007 0 1879200 -0.0065722008 -0.0065722008 -1.6762118e-08 -2.4733427e-07 1.8277052e-07 1.4277396e-08 -0.0065722008 0 1879300 -0.0065722008 -0.0065722008 -1.6530483e-08 -2.435336e-07 1.7994352e-07 1.3998634e-08 -0.0065722008 0 1879400 -0.0065722008 -0.0065722008 -1.6304498e-08 -2.3982549e-07 1.771854e-07 1.3726596e-08 -0.0065722008 0 1879500 -0.0065722009 -0.0065722009 -1.6083982e-08 -2.3620727e-07 1.7449423e-07 1.3461101e-08 -0.0065722009 0 1879600 -0.0065722009 -0.0065722009 -1.5868765e-08 -2.3267639e-07 1.7186809e-07 1.3202009e-08 -0.0065722009 0 1879700 -0.0065722009 -0.0065722009 -1.5658699e-08 -2.2923036e-07 1.6930512e-07 1.2949146e-08 -0.0065722009 0 1879800 -0.0065722009 -0.0065722009 -1.545361e-08 -2.2586674e-07 1.6680354e-07 1.270237e-08 -0.0065722009 0 1879900 -0.006572201 -0.006572201 -1.5253363e-08 -2.2258323e-07 1.643616e-07 1.2461532e-08 -0.006572201 0 1880000 -0.006572201 -0.006572201 -1.5057814e-08 -2.1937754e-07 1.6197764e-07 1.2226456e-08 -0.006572201 0 1880100 -0.006572201 -0.006572201 -1.4866824e-08 -2.1624748e-07 1.5965e-07 1.1997011e-08 -0.006572201 0 1880200 -0.0065722011 -0.0065722011 -1.4680258e-08 -2.1319094e-07 1.5737711e-07 1.1773055e-08 -0.0065722011 0 1880300 -0.0065722011 -0.0065722011 -1.4497981e-08 -2.1020583e-07 1.5515743e-07 1.1554455e-08 -0.0065722011 0 1880400 -0.0065722011 -0.0065722011 -1.4319863e-08 -2.0729016e-07 1.5298949e-07 1.1341073e-08 -0.0065722011 0 1880500 -0.0065722011 -0.0065722011 -1.4145803e-08 -2.0444199e-07 1.5087182e-07 1.1132762e-08 -0.0065722011 0 1880600 -0.0065722012 -0.0065722012 -1.3975665e-08 -2.0165943e-07 1.4880303e-07 1.0929408e-08 -0.0065722012 0 1880700 -0.0065722012 -0.0065722012 -1.3809331e-08 -1.9894066e-07 1.4678177e-07 1.0730891e-08 -0.0065722012 0 1880800 -0.0065722012 -0.0065722012 -1.3646715e-08 -1.9628392e-07 1.4480672e-07 1.0537051e-08 -0.0065722012 0 1880900 -0.0065722013 -0.0065722013 -1.3487693e-08 -1.9368748e-07 1.4287659e-07 1.0347808e-08 -0.0065722013 0 1881000 -0.0065722013 -0.0065722013 -1.333218e-08 -1.911497e-07 1.4099015e-07 1.0163008e-08 -0.0065722013 0 1881100 -0.0065722013 -0.0065722013 -1.3180044e-08 -1.8866893e-07 1.3914622e-07 9.9825808e-09 -0.0065722013 0 1881200 -0.0065722013 -0.0065722013 -1.3031216e-08 -1.8624363e-07 1.373436e-07 9.8063743e-09 -0.0065722013 0 1881300 -0.0065722014 -0.0065722014 -1.2885598e-08 -1.8387227e-07 1.3558118e-07 9.6342949e-09 -0.0065722014 0 1881400 -0.0065722014 -0.0065722014 -1.2743099e-08 -1.8155339e-07 1.3385786e-07 9.4662384e-09 -0.0065722014 0 1881500 -0.0065722014 -0.0065722014 -1.260363e-08 -1.7928556e-07 1.3217257e-07 9.3020988e-09 -0.0065722014 0 1881600 -0.0065722014 -0.0065722014 -1.2467115e-08 -1.7706739e-07 1.3052428e-07 9.1417608e-09 -0.0065722014 0 1881700 -0.0065722015 -0.0065722015 -1.2333463e-08 -1.7489754e-07 1.28912e-07 8.9851529e-09 -0.0065722015 0 1881800 -0.0065722015 -0.0065722015 -1.2202596e-08 -1.7277469e-07 1.2733473e-07 8.8321702e-09 -0.0065722015 0 1881900 -0.0065722015 -0.0065722015 -1.2074439e-08 -1.706976e-07 1.2579157e-07 8.6827097e-09 -0.0065722015 0 1882000 -0.0065722015 -0.0065722015 -1.1948926e-08 -1.6866503e-07 1.2428157e-07 8.5366743e-09 -0.0065722015 0 1882100 -0.0065722016 -0.0065722016 -1.1825978e-08 -1.6667578e-07 1.2280386e-07 8.3939869e-09 -0.0065722016 0 1882200 -0.0065722016 -0.0065722016 -1.170552e-08 -1.647287e-07 1.2135757e-07 8.2545761e-09 -0.0065722016 0 1882300 -0.0065722016 -0.0065722016 -1.1587492e-08 -1.6282268e-07 1.1994188e-07 8.1183247e-09 -0.0065722016 0 1882400 -0.0065722016 -0.0065722016 -1.1471838e-08 -1.6095663e-07 1.1855595e-07 7.9851603e-09 -0.0065722016 0 1882500 -0.0065722017 -0.0065722017 -1.1358481e-08 -1.5912947e-07 1.1719902e-07 7.8550138e-09 -0.0065722017 0 1882600 -0.0065722017 -0.0065722017 -1.1247365e-08 -1.573402e-07 1.158703e-07 7.7278093e-09 -0.0065722017 0 1882700 -0.0065722017 -0.0065722017 -1.1138417e-08 -1.5558781e-07 1.1456908e-07 7.6034754e-09 -0.0065722017 0 1882800 -0.0065722017 -0.0065722017 -1.1031611e-08 -1.5387135e-07 1.1329461e-07 7.4819049e-09 -0.0065722017 0 1882895 -0.0065722018 -0.0065722018 -1.0932052e-08 -1.5227313e-07 1.1210803e-07 7.3689399e-09 -0.0065722018 0 Loop time of 43.0787 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657219734883 -0.00657220176149 -0.00657220176173 Force two-norm initial, final = 4.52875e-06 4.87762e-07 Force max component initial, final = 3.40424e-06 1.00068e-07 Final line search alpha, max atom move = 1 1.00068e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.95 | 38.95 | 38.95 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97659 | 0.97659 | 0.97659 | 0.0 | 2.27 Output | 0.0032284 | 0.0032284 | 0.0032284 | 0.0 | 0.01 Modify | 0.072107 | 0.072107 | 0.072107 | 0.0 | 0.17 Other | | 3.077 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882895 -0.0065725239 -0.0065725239 -0.00043532596 0.00077124416 -0.00077934831 -0.0012978737 -0.0065725239 0 1882900 -0.006572524 -0.006572524 -0.00021128418 0.00065866941 -0.00049429032 -0.00079823162 -0.006572524 0 1883000 -0.0065725241 -0.0065725241 -5.4465068e-08 8.9155125e-07 -8.8506789e-07 -1.6987856e-07 -0.0065725241 0 1883100 -0.0065725243 -0.0065725243 -5.4152225e-08 -8.1744914e-07 6.0888418e-07 4.6108285e-08 -0.0065725243 0 1883200 -0.0065725244 -0.0065725244 -5.2720534e-08 -8.0223499e-07 5.988616e-07 4.5211787e-08 -0.0065725244 0 1883300 -0.0065725244 -0.0065725244 -5.1338344e-08 -7.8296999e-07 5.8453854e-07 4.4416416e-08 -0.0065725244 0 1883400 -0.0065725245 -0.0065725245 -5.0007141e-08 -7.642587e-07 5.7061736e-07 4.3619918e-08 -0.0065725245 0 1883500 -0.0065725246 -0.0065725246 -4.8724672e-08 -7.4609659e-07 5.5709928e-07 4.2823291e-08 -0.0065725246 0 1883600 -0.0065725247 -0.0065725247 -4.7488763e-08 -7.2846642e-07 5.4397208e-07 4.202805e-08 -0.0065725247 0 1883700 -0.0065725248 -0.0065725248 -4.6297387e-08 -7.1135153e-07 5.3122379e-07 4.123558e-08 -0.0065725248 0 1883800 -0.0065725249 -0.0065725249 -4.5148594e-08 -6.9473571e-07 5.1884286e-07 4.0447075e-08 -0.0065725249 0 1883900 -0.006572525 -0.006572525 -4.4040547e-08 -6.7860337e-07 5.0681807e-07 3.966366e-08 -0.006572525 0 1884000 -0.006572525 -0.006572525 -4.2971494e-08 -6.6293938e-07 4.9513857e-07 3.8886326e-08 -0.006572525 0 1884100 -0.0065725251 -0.0065725251 -4.193978e-08 -6.4772909e-07 4.837938e-07 3.8115943e-08 -0.0065725251 0 1884200 -0.0065725252 -0.0065725252 -4.0943816e-08 -6.3295833e-07 4.7277358e-07 3.7353302e-08 -0.0065725252 0 1884300 -0.0065725253 -0.0065725253 -3.9982099e-08 -6.186134e-07 4.6206799e-07 3.6599114e-08 -0.0065725253 0 1884400 -0.0065725253 -0.0065725253 -3.9053206e-08 -6.0468105e-07 4.5166745e-07 3.5853983e-08 -0.0065725253 0 1884500 -0.0065725254 -0.0065725254 -3.8155783e-08 -5.9114844e-07 4.4156266e-07 3.5118431e-08 -0.0065725254 0 1884600 -0.0065725255 -0.0065725255 -3.7288523e-08 -5.7800313e-07 4.3174462e-07 3.4392949e-08 -0.0065725255 0 1884700 -0.0065725255 -0.0065725255 -3.6450204e-08 -5.6523313e-07 4.2220459e-07 3.3677922e-08 -0.0065725255 0 1884800 -0.0065725256 -0.0065725256 -3.5639651e-08 -5.5282679e-07 4.1293413e-07 3.2973704e-08 -0.0065725256 0 1884900 -0.0065725256 -0.0065725256 -3.4855754e-08 -5.4077286e-07 4.0392503e-07 3.2280565e-08 -0.0065725256 0 1885000 -0.0065725257 -0.0065725257 -3.4097434e-08 -5.2906043e-07 3.9516935e-07 3.1598778e-08 -0.0065725257 0 1885100 -0.0065725258 -0.0065725258 -3.336369e-08 -5.1767898e-07 3.8665939e-07 3.0928513e-08 -0.0065725258 0 1885200 -0.0065725258 -0.0065725258 -3.2653544e-08 -5.0661828e-07 3.7838771e-07 3.0269935e-08 -0.0065725258 0 1885300 -0.0065725259 -0.0065725259 -3.1966077e-08 -4.9586844e-07 3.7034706e-07 2.9623154e-08 -0.0065725259 0 1885400 -0.0065725259 -0.0065725259 -3.130041e-08 -4.8541994e-07 3.6253045e-07 2.898826e-08 -0.0065725259 0 1885500 -0.006572526 -0.006572526 -3.0655701e-08 -4.7526349e-07 3.549311e-07 2.8365295e-08 -0.006572526 0 1885600 -0.006572526 -0.006572526 -3.0031146e-08 -4.6539016e-07 3.4754242e-07 2.7754295e-08 -0.006572526 0 1885700 -0.0065725261 -0.0065725261 -2.942598e-08 -4.5579125e-07 3.4035807e-07 2.7155241e-08 -0.0065725261 0 1885800 -0.0065725261 -0.0065725261 -2.8839465e-08 -4.4645839e-07 3.3337187e-07 2.6568125e-08 -0.0065725261 0 1885900 -0.0065725262 -0.0065725262 -2.8270904e-08 -4.3738342e-07 3.2657783e-07 2.5992886e-08 -0.0065725262 0 1886000 -0.0065725262 -0.0065725262 -2.7719632e-08 -4.2855851e-07 3.1997015e-07 2.542946e-08 -0.0065725262 0 1886100 -0.0065725263 -0.0065725263 -2.7184999e-08 -4.1997603e-07 3.1354326e-07 2.4877774e-08 -0.0065725263 0 1886200 -0.0065725263 -0.0065725263 -2.6666396e-08 -4.1162861e-07 3.0729169e-07 2.4337732e-08 -0.0065725263 0 1886300 -0.0065725264 -0.0065725264 -2.6163237e-08 -4.035091e-07 3.0121017e-07 2.3809212e-08 -0.0065725264 0 1886400 -0.0065725264 -0.0065725264 -2.5674967e-08 -3.956106e-07 2.9529361e-07 2.3292086e-08 -0.0065725264 0 1886500 -0.0065725265 -0.0065725265 -2.5201039e-08 -3.8792643e-07 2.8953706e-07 2.2786246e-08 -0.0065725265 0 1886600 -0.0065725265 -0.0065725265 -2.4740943e-08 -3.8045009e-07 2.8393573e-07 2.2291529e-08 -0.0065725265 0 1886700 -0.0065725265 -0.0065725265 -2.4294184e-08 -3.7317533e-07 2.7848499e-07 2.1807793e-08 -0.0065725265 0 1886800 -0.0065725266 -0.0065725266 -2.3860283e-08 -3.6609605e-07 2.7318032e-07 2.133488e-08 -0.0065725266 0 1886900 -0.0065725266 -0.0065725266 -2.3438798e-08 -3.592064e-07 2.6801738e-07 2.0872625e-08 -0.0065725266 0 1887000 -0.0065725267 -0.0065725267 -2.3029296e-08 -3.5250068e-07 2.6299194e-07 2.0420851e-08 -0.0065725267 0 1887100 -0.0065725267 -0.0065725267 -2.2631346e-08 -3.4597335e-07 2.5809991e-07 1.9979398e-08 -0.0065725267 0 1887200 -0.0065725268 -0.0065725268 -2.2244561e-08 -3.396191e-07 2.5333734e-07 1.954808e-08 -0.0065725268 0 1887300 -0.0065725268 -0.0065725268 -2.186855e-08 -3.3343275e-07 2.4870036e-07 1.9126735e-08 -0.0065725268 0 1887400 -0.0065725268 -0.0065725268 -2.1502941e-08 -3.2740928e-07 2.4418529e-07 1.8715167e-08 -0.0065725268 0 1887500 -0.0065725269 -0.0065725269 -2.1147393e-08 -3.2154385e-07 2.3978849e-07 1.8313181e-08 -0.0065725269 0 1887600 -0.0065725269 -0.0065725269 -2.080155e-08 -3.1583176e-07 2.3550649e-07 1.7920618e-08 -0.0065725269 0 1887700 -0.0065725269 -0.0065725269 -2.0465102e-08 -3.1026847e-07 2.3133588e-07 1.7537279e-08 -0.0065725269 0 1887800 -0.006572527 -0.006572527 -2.0137724e-08 -3.0484956e-07 2.2727341e-07 1.7162977e-08 -0.006572527 0 1887900 -0.006572527 -0.006572527 -1.9819114e-08 -2.9957076e-07 2.2331588e-07 1.6797537e-08 -0.006572527 0 1888000 -0.0065725271 -0.0065725271 -1.9508988e-08 -2.9442796e-07 2.1946022e-07 1.6440775e-08 -0.0065725271 0 1888100 -0.0065725271 -0.0065725271 -1.9207065e-08 -2.8941714e-07 2.1570345e-07 1.6092491e-08 -0.0065725271 0 1888200 -0.0065725271 -0.0065725271 -1.8913074e-08 -2.845344e-07 2.1204267e-07 1.5752515e-08 -0.0065725271 0 1888300 -0.0065725272 -0.0065725272 -1.8626771e-08 -2.7977604e-07 2.0847506e-07 1.5420664e-08 -0.0065725272 0 1888400 -0.0065725272 -0.0065725272 -1.8347882e-08 -2.7513834e-07 2.0499793e-07 1.5096759e-08 -0.0065725272 0 1888500 -0.0065725272 -0.0065725272 -1.8076182e-08 -2.7061783e-07 2.0160866e-07 1.4780629e-08 -0.0065725272 0 1888600 -0.0065725273 -0.0065725273 -1.7811458e-08 -2.6621109e-07 1.9830465e-07 1.4472069e-08 -0.0065725273 0 1888700 -0.0065725273 -0.0065725273 -1.7553444e-08 -2.6191478e-07 1.9508348e-07 1.417096e-08 -0.0065725273 0 1888800 -0.0065725273 -0.0065725273 -1.7301967e-08 -2.5772571e-07 1.9194272e-07 1.3877083e-08 -0.0065725273 0 1888900 -0.0065725274 -0.0065725274 -1.7056811e-08 -2.5364077e-07 1.8888005e-07 1.3590287e-08 -0.0065725274 0 1889000 -0.0065725274 -0.0065725274 -1.6817772e-08 -2.4965696e-07 1.8589325e-07 1.3310399e-08 -0.0065725274 0 1889100 -0.0065725274 -0.0065725274 -1.6584655e-08 -2.4577134e-07 1.829801e-07 1.3037273e-08 -0.0065725274 0 1889200 -0.0065725275 -0.0065725275 -1.6357292e-08 -2.419811e-07 1.801385e-07 1.2770722e-08 -0.0065725275 0 1889300 -0.0065725275 -0.0065725275 -1.6135493e-08 -2.3828348e-07 1.773664e-07 1.2510605e-08 -0.0065725275 0 1889400 -0.0065725275 -0.0065725275 -1.5919086e-08 -2.3467585e-07 1.7466182e-07 1.2256766e-08 -0.0065725275 0 1889500 -0.0065725276 -0.0065725276 -1.5707915e-08 -2.3115562e-07 1.7202282e-07 1.2009047e-08 -0.0065725276 0 1889600 -0.0065725276 -0.0065725276 -1.5501813e-08 -2.2772028e-07 1.6944754e-07 1.1767298e-08 -0.0065725276 0 1889700 -0.0065725276 -0.0065725276 -1.5300628e-08 -2.2436744e-07 1.6693418e-07 1.1531379e-08 -0.0065725276 0 1889800 -0.0065725277 -0.0065725277 -1.5104213e-08 -2.2109475e-07 1.6448096e-07 1.1301149e-08 -0.0065725277 0 1889900 -0.0065725277 -0.0065725277 -1.4912425e-08 -2.1789992e-07 1.6208619e-07 1.1076452e-08 -0.0065725277 0 1890000 -0.0065725277 -0.0065725277 -1.4725116e-08 -2.1478076e-07 1.5974824e-07 1.0857171e-08 -0.0065725277 0 1890100 -0.0065725278 -0.0065725278 -1.4542175e-08 -2.1173516e-07 1.5746548e-07 1.0643149e-08 -0.0065725278 0 1890200 -0.0065725278 -0.0065725278 -1.4363458e-08 -2.0876101e-07 1.5523638e-07 1.0434254e-08 -0.0065725278 0 1890300 -0.0065725278 -0.0065725278 -1.4188833e-08 -2.0585631e-07 1.5305943e-07 1.0230386e-08 -0.0065725278 0 1890400 -0.0065725278 -0.0065725278 -1.4018191e-08 -2.0301913e-07 1.5093316e-07 1.0031394e-08 -0.0065725278 0 1890500 -0.0065725279 -0.0065725279 -1.3851418e-08 -2.0024758e-07 1.4885617e-07 9.8371577e-09 -0.0065725279 0 1890600 -0.0065725279 -0.0065725279 -1.3688396e-08 -1.9753982e-07 1.4682707e-07 9.6475592e-09 -0.0065725279 0 1890700 -0.0065725279 -0.0065725279 -1.3529018e-08 -1.948941e-07 1.4484457e-07 9.4624791e-09 -0.0065725279 0 1890800 -0.006572528 -0.006572528 -1.3373179e-08 -1.9230868e-07 1.4290734e-07 9.2817983e-09 -0.006572528 0 1890900 -0.006572528 -0.006572528 -1.3220775e-08 -1.8978188e-07 1.4101414e-07 9.1054174e-09 -0.006572528 0 1891000 -0.006572528 -0.006572528 -1.3071716e-08 -1.8731212e-07 1.3916376e-07 8.9332075e-09 -0.006572528 0 1891100 -0.0065725281 -0.0065725281 -1.2925894e-08 -1.848978e-07 1.3735503e-07 8.7650896e-09 -0.0065725281 0 1891200 -0.0065725281 -0.0065725281 -1.278323e-08 -1.8253741e-07 1.3558679e-07 8.6009279e-09 -0.0065725281 0 1891300 -0.0065725281 -0.0065725281 -1.2643629e-08 -1.8022949e-07 1.3385795e-07 8.4406526e-09 -0.0065725281 0 1891400 -0.0065725281 -0.0065725281 -1.2507006e-08 -1.7797258e-07 1.3216743e-07 8.2841285e-09 -0.0065725281 0 1891500 -0.0065725282 -0.0065725282 -1.2373276e-08 -1.757653e-07 1.3051419e-07 8.1312765e-09 -0.0065725282 0 1891600 -0.0065725282 -0.0065725282 -1.2242363e-08 -1.7360631e-07 1.2889721e-07 7.9820168e-09 -0.0065725282 0 1891700 -0.0065725282 -0.0065725282 -1.2114191e-08 -1.7149431e-07 1.2731551e-07 7.836221e-09 -0.0065725282 0 1891800 -0.0065725282 -0.0065725282 -1.1988678e-08 -1.6942802e-07 1.2576815e-07 7.6938394e-09 -0.0065725282 0 1891900 -0.0065725283 -0.0065725283 -1.1865758e-08 -1.6740621e-07 1.2425419e-07 7.5547533e-09 -0.0065725283 0 1892000 -0.0065725283 -0.0065725283 -1.1745353e-08 -1.654277e-07 1.2277275e-07 7.4188862e-09 -0.0065725283 0 1892100 -0.0065725283 -0.0065725283 -1.1627391e-08 -1.6349131e-07 1.2132295e-07 7.2861818e-09 -0.0065725283 0 1892200 -0.0065725284 -0.0065725284 -1.1511823e-08 -1.6159594e-07 1.1990396e-07 7.1565089e-09 -0.0065725284 0 1892300 -0.0065725284 -0.0065725284 -1.1398561e-08 -1.5974047e-07 1.1851494e-07 7.0298446e-09 -0.0065725284 0 1892400 -0.0065725284 -0.0065725284 -1.1287563e-08 -1.5792388e-07 1.1715512e-07 6.9060747e-09 -0.0065725284 0 1892500 -0.0065725284 -0.0065725284 -1.1178772e-08 -1.5614512e-07 1.158237e-07 6.7851133e-09 -0.0065725284 0 1892600 -0.0065725285 -0.0065725285 -1.1072106e-08 -1.544032e-07 1.1451996e-07 6.6669255e-09 -0.0065725285 0 1892700 -0.0065725285 -0.0065725285 -1.0967529e-08 -1.5269713e-07 1.1324313e-07 6.551413e-09 -0.0065725285 0 1892800 -0.0065725285 -0.0065725285 -1.0864981e-08 -1.5102601e-07 1.1199255e-07 6.4385176e-09 -0.0065725285 0 1892895 -0.0065725285 -0.0065725285 -1.0769383e-08 -1.4946996e-07 1.1082818e-07 6.3336294e-09 -0.0065725285 0 Loop time of 43.1472 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657252389784 -0.00657252853368 -0.00657252853394 Force two-norm initial, final = 4.6039e-06 5.05311e-07 Force max component initial, final = 3.42436e-06 1.02242e-07 Final line search alpha, max atom move = 1 1.02242e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.228 | 39.228 | 39.228 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87507 | 0.87507 | 0.87507 | 0.0 | 2.03 Output | 0.0032318 | 0.0032318 | 0.0032318 | 0.0 | 0.01 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.31 Other | | 2.907 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892895 -0.0065728517 -0.0065728517 -0.00043597022 0.00079552897 -0.00080262348 -0.0013008161 -0.0065728517 0 1892900 -0.0065728518 -0.0065728518 -0.00021158853 0.00067700174 -0.00051159071 -0.00080017661 -0.0065728518 0 1893000 -0.006572852 -0.006572852 -5.2197096e-08 9.7119508e-07 -9.5128645e-07 -1.7649992e-07 -0.006572852 0 1893100 -0.0065728521 -0.0065728521 -5.1933052e-08 -7.9099647e-07 5.9382532e-07 4.1371994e-08 -0.0065728521 0 1893200 -0.0065728522 -0.0065728522 -5.0559881e-08 -7.7660125e-07 5.8433501e-07 4.0586592e-08 -0.0065728522 0 1893300 -0.0065728523 -0.0065728523 -4.9234607e-08 -7.5798944e-07 5.7038908e-07 3.9896543e-08 -0.0065728523 0 1893400 -0.0065728524 -0.0065728524 -4.7958711e-08 -7.3991169e-07 5.5683343e-07 3.9202131e-08 -0.0065728524 0 1893500 -0.0065728525 -0.0065728525 -4.6729978e-08 -7.2236449e-07 5.4367008e-07 3.8504481e-08 -0.0065728525 0 1893600 -0.0065728526 -0.0065728526 -4.5546301e-08 -7.0533118e-07 5.3088707e-07 3.7805207e-08 -0.0065728526 0 1893700 -0.0065728527 -0.0065728527 -4.4405676e-08 -6.8879563e-07 5.1847282e-07 3.7105784e-08 -0.0065728527 0 1893800 -0.0065728527 -0.0065728527 -4.3306197e-08 -6.7274223e-07 5.064161e-07 3.640754e-08 -0.0065728527 0 1893900 -0.0065728528 -0.0065728528 -4.224608e-08 -6.5715589e-07 4.9470599e-07 3.571166e-08 -0.0065728528 0 1894000 -0.0065728529 -0.0065728529 -4.1223609e-08 -6.4202197e-07 4.8333191e-07 3.5019234e-08 -0.0065728529 0 1894100 -0.006572853 -0.006572853 -4.0237154e-08 -6.2732634e-07 4.7228363e-07 3.4331243e-08 -0.006572853 0 1894200 -0.0065728531 -0.0065728531 -3.9285173e-08 -6.1305531e-07 4.6155124e-07 3.3648552e-08 -0.0065728531 0 1894300 -0.0065728531 -0.0065728531 -3.8366216e-08 -5.9919564e-07 4.5112507e-07 3.2971927e-08 -0.0065728531 0 1894400 -0.0065728532 -0.0065728532 -3.7478872e-08 -5.8573452e-07 4.4099584e-07 3.2302068e-08 -0.0065728532 0 1894500 -0.0065728533 -0.0065728533 -3.6621837e-08 -5.7265956e-07 4.3115447e-07 3.1639581e-08 -0.0065728533 0 1894600 -0.0065728533 -0.0065728533 -3.579383e-08 -5.5995874e-07 4.2159222e-07 3.0985027e-08 -0.0065728533 0 1894700 -0.0065728534 -0.0065728534 -3.4993668e-08 -5.4762045e-07 4.1230059e-07 3.0338855e-08 -0.0065728534 0 1894800 -0.0065728535 -0.0065728535 -3.4220209e-08 -5.3563347e-07 4.0327136e-07 2.970148e-08 -0.0065728535 0 1894900 -0.0065728535 -0.0065728535 -3.3472355e-08 -5.239869e-07 3.9449656e-07 2.907327e-08 -0.0065728535 0 1895000 -0.0065728536 -0.0065728536 -3.2749086e-08 -5.1267022e-07 3.8596845e-07 2.8454519e-08 -0.0065728536 0 1895100 -0.0065728537 -0.0065728537 -3.2049409e-08 -5.0167326e-07 3.7767954e-07 2.7845489e-08 -0.0065728537 0 1895200 -0.0065728537 -0.0065728537 -3.1372388e-08 -4.9098614e-07 3.696226e-07 2.7246383e-08 -0.0065728537 0 1895300 -0.0065728538 -0.0065728538 -3.0717128e-08 -4.8059933e-07 3.6179057e-07 2.6657377e-08 -0.0065728538 0 1895400 -0.0065728538 -0.0065728538 -3.0082768e-08 -4.7050359e-07 3.5417665e-07 2.6078632e-08 -0.0065728538 0 1895500 -0.0065728539 -0.0065728539 -2.9468508e-08 -4.6068997e-07 3.4677424e-07 2.5510208e-08 -0.0065728539 0 1895600 -0.0065728539 -0.0065728539 -2.887356e-08 -4.5114983e-07 3.3957694e-07 2.4952206e-08 -0.0065728539 0 1895700 -0.006572854 -0.006572854 -2.8297182e-08 -4.4187478e-07 3.3257857e-07 2.4404666e-08 -0.006572854 0 1895800 -0.006572854 -0.006572854 -2.7738662e-08 -4.3285672e-07 3.2577311e-07 2.3867622e-08 -0.006572854 0 1895900 -0.0065728541 -0.0065728541 -2.7197328e-08 -4.2408779e-07 3.1915474e-07 2.3341059e-08 -0.0065728541 0 1896000 -0.0065728541 -0.0065728541 -2.6672537e-08 -4.1556041e-07 3.1271784e-07 2.2824958e-08 -0.0065728541 0 1896100 -0.0065728542 -0.0065728542 -2.6163671e-08 -4.0726721e-07 3.0645693e-07 2.2319267e-08 -0.0065728542 0 1896200 -0.0065728542 -0.0065728542 -2.5670116e-08 -3.9920107e-07 3.0036674e-07 2.1823983e-08 -0.0065728542 0 1896300 -0.0065728543 -0.0065728543 -2.5191335e-08 -3.9135509e-07 2.9444212e-07 2.1338971e-08 -0.0065728543 0 1896400 -0.0065728543 -0.0065728543 -2.4726764e-08 -3.837226e-07 2.8867812e-07 2.0864186e-08 -0.0065728543 0 1896500 -0.0065728544 -0.0065728544 -2.4275903e-08 -3.7629715e-07 2.8306992e-07 2.0399515e-08 -0.0065728544 0 1896600 -0.0065728544 -0.0065728544 -2.3838251e-08 -3.6907246e-07 2.7761286e-07 1.9944849e-08 -0.0065728544 0 1896700 -0.0065728545 -0.0065728545 -2.3413323e-08 -3.6204249e-07 2.7230243e-07 1.9500094e-08 -0.0065728545 0 1896800 -0.0065728545 -0.0065728545 -2.3000678e-08 -3.5520136e-07 2.6713423e-07 1.9065096e-08 -0.0065728545 0 1896900 -0.0065728546 -0.0065728546 -2.2599871e-08 -3.485434e-07 2.6210404e-07 1.8639749e-08 -0.0065728546 0 1897000 -0.0065728546 -0.0065728546 -2.2210487e-08 -3.4206311e-07 2.5720775e-07 1.8223905e-08 -0.0065728546 0 1897100 -0.0065728547 -0.0065728547 -2.1832122e-08 -3.3575515e-07 2.5244137e-07 1.7817421e-08 -0.0065728547 0 1897200 -0.0065728547 -0.0065728547 -2.1464392e-08 -3.2961438e-07 2.4780105e-07 1.7420157e-08 -0.0065728547 0 1897300 -0.0065728547 -0.0065728547 -2.1106937e-08 -3.236358e-07 2.4328304e-07 1.703195e-08 -0.0065728547 0 1897400 -0.0065728548 -0.0065728548 -2.0759395e-08 -3.1781457e-07 2.3888373e-07 1.6652655e-08 -0.0065728548 0 1897500 -0.0065728548 -0.0065728548 -2.0421423e-08 -3.1214599e-07 2.345996e-07 1.6282117e-08 -0.0065728548 0 1897600 -0.0065728549 -0.0065728549 -2.009271e-08 -3.0662555e-07 2.3042726e-07 1.5920164e-08 -0.0065728549 0 1897700 -0.0065728549 -0.0065728549 -1.9772924e-08 -3.0124884e-07 2.2636342e-07 1.5566652e-08 -0.0065728549 0 1897800 -0.0065728549 -0.0065728549 -1.9461776e-08 -2.9601161e-07 2.2240486e-07 1.5221415e-08 -0.0065728549 0 1897900 -0.006572855 -0.006572855 -1.915898e-08 -2.9090974e-07 2.1854852e-07 1.4884281e-08 -0.006572855 0 1898000 -0.006572855 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-1.6533922e-08 -2.4651582e-07 1.8499032e-07 1.1923735e-08 -0.0065728554 0 1899000 -0.0065728554 -0.0065728554 -1.6306754e-08 -2.4266492e-07 1.8207936e-07 1.1665294e-08 -0.0065728554 0 1899100 -0.0065728554 -0.0065728554 -1.6085217e-08 -2.3890888e-07 1.7924015e-07 1.1413081e-08 -0.0065728554 0 1899200 -0.0065728555 -0.0065728555 -1.5869131e-08 -2.3524498e-07 1.7647063e-07 1.1166955e-08 -0.0065728555 0 1899300 -0.0065728555 -0.0065728555 -1.5658325e-08 -2.3167055e-07 1.737688e-07 1.0926774e-08 -0.0065728555 0 1899400 -0.0065728555 -0.0065728555 -1.5452653e-08 -2.2818307e-07 1.7113273e-07 1.069238e-08 -0.0065728555 0 1899500 -0.0065728556 -0.0065728556 -1.5251937e-08 -2.2478e-07 1.6856054e-07 1.0463652e-08 -0.0065728556 0 1899600 -0.0065728556 -0.0065728556 -1.5056034e-08 -2.2145897e-07 1.6605041e-07 1.0240455e-08 -0.0065728556 0 1899700 -0.0065728556 -0.0065728556 -1.4864792e-08 -2.1821762e-07 1.6360059e-07 1.0022654e-08 -0.0065728556 0 1899800 -0.0065728557 -0.0065728557 -1.4678076e-08 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1902600 -0.0065728565 -0.0065728565 -1.084138e-08 -1.5056235e-07 1.1249856e-07 5.5396449e-09 -0.0065728565 0 1902700 -0.0065728565 -0.0065728565 -1.074171e-08 -1.4891199e-07 1.1125329e-07 5.4335704e-09 -0.0065728565 0 1902800 -0.0065728566 -0.0065728566 -1.0643963e-08 -1.4729539e-07 1.1003358e-07 5.3299274e-09 -0.0065728566 0 1902895 -0.0065728566 -0.0065728566 -1.0552839e-08 -1.4579009e-07 1.0889791e-07 5.2336636e-09 -0.0065728566 0 Loop time of 43.2078 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065728517406 -0.00657285658015 -0.00657285658042 Force two-norm initial, final = 4.66858e-06 5.21675e-07 Force max component initial, final = 3.43203e-06 1.04089e-07 Final line search alpha, max atom move = 1 1.04089e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.815 | 38.815 | 38.815 | 0.0 | 89.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0063 | 1.0063 | 1.0063 | 0.0 | 2.33 Output | 0.0031614 | 0.0031614 | 0.0031614 | 0.0 | 0.01 Modify | 0.027309 | 0.027309 | 0.027309 | 0.0 | 0.06 Other | | 3.356 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902895 -0.0065731796 -0.0065731796 -0.00043492309 0.00081929008 -0.00082526441 -0.001298795 -0.0065731796 0 1902900 -0.0065731797 -0.0065731797 -0.00021107199 0.0006946197 -0.00052875954 -0.00079907613 -0.0065731797 0 1903000 -0.0065731799 -0.0065731799 -4.9662661e-08 1.0537204e-06 -1.0201715e-06 -1.8253682e-07 -0.0065731799 0 1903100 -0.00657318 -0.00657318 -4.9450319e-08 -7.6021533e-07 5.753976e-07 3.6466776e-08 -0.00657318 0 1903200 -0.0065731801 -0.0065731801 -4.8143044e-08 -7.4673665e-07 5.6651403e-07 3.5793493e-08 -0.0065731801 0 1903300 -0.0065731802 -0.0065731802 -4.6881773e-08 -7.2887635e-07 5.5302168e-07 3.5209352e-08 -0.0065731802 0 1903400 -0.0065731803 -0.0065731803 -4.5667995e-08 -7.1152766e-07 5.3990588e-07 3.4617793e-08 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-0.0065731845 -0.0065731845 -1.0557677e-08 -1.4583994e-07 1.0980546e-07 4.3614565e-09 -0.0065731845 0 1912700 -0.0065731846 -0.0065731846 -1.0463419e-08 -1.4425433e-07 1.0859879e-07 4.2652794e-09 -0.0065731846 0 1912800 -0.0065731846 -0.0065731846 -1.0370962e-08 -1.4270109e-07 1.0741685e-07 4.1713548e-09 -0.0065731846 0 1912895 -0.0065731846 -0.0065731846 -1.0284763e-08 -1.4125476e-07 1.0631634e-07 4.0841343e-09 -0.0065731846 0 Loop time of 43.0689 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657317961468 -0.00657318463466 -0.00657318463495 Force two-norm initial, final = 4.72239e-06 5.36713e-07 Force max component initial, final = 3.4266e-06 1.05587e-07 Final line search alpha, max atom move = 1 1.05587e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.938 | 38.938 | 38.938 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88259 | 0.88259 | 0.88259 | 0.0 | 2.05 Output | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.10 Modify | 0.051892 | 0.051892 | 0.051892 | 0.0 | 0.12 Other | | 3.152 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912895 -0.0065735062 -0.0065735062 -0.00043210274 0.00084246468 -0.00084720939 -0.0012915635 -0.0065735062 0 1912900 -0.0065735063 -0.0065735063 -0.00020969502 0.00071145892 -0.00054576648 -0.00079477749 -0.0065735063 0 1913000 -0.0065735065 -0.0065735065 -4.6890109e-08 1.1387186e-06 -1.091523e-06 -1.8786591e-07 -0.0065735065 0 1913100 -0.0065735066 -0.0065735066 -4.6731686e-08 -7.253234e-07 5.5366598e-07 3.1462362e-08 -0.0065735066 0 1913200 -0.0065735067 -0.0065735067 -4.5497019e-08 -7.1285298e-07 5.4546136e-07 3.0900562e-08 -0.0065735067 0 1913300 -0.0065735068 -0.0065735068 -4.4306206e-08 -6.9583727e-07 5.3249736e-07 3.042129e-08 -0.0065735068 0 1913400 -0.0065735069 -0.0065735069 -4.316072e-08 -6.7930804e-07 5.1989409e-07 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-0.006573511 0 1921700 -0.006573511 -0.006573511 -1.1103617e-08 -1.5541341e-07 1.1807912e-07 4.023443e-09 -0.006573511 0 1921800 -0.006573511 -0.006573511 -1.0997842e-08 -1.5358291e-07 1.1667276e-07 3.9166221e-09 -0.006573511 0 1921900 -0.006573511 -0.006573511 -1.0894217e-08 -1.5179171e-07 1.1529669e-07 3.8123702e-09 -0.006573511 0 1922000 -0.0065735111 -0.0065735111 -1.0792679e-08 -1.5003874e-07 1.1395008e-07 3.7106204e-09 -0.0065735111 0 1922100 -0.0065735111 -0.0065735111 -1.0693166e-08 -1.4832297e-07 1.1263215e-07 3.6113202e-09 -0.0065735111 0 1922200 -0.0065735111 -0.0065735111 -1.0595636e-08 -1.4664342e-07 1.1134213e-07 3.5143825e-09 -0.0065735111 0 1922300 -0.0065735112 -0.0065735112 -1.0500024e-08 -1.4499913e-07 1.1007929e-07 3.4197693e-09 -0.0065735112 0 1922400 -0.0065735112 -0.0065735112 -1.0406289e-08 -1.4338918e-07 1.088429e-07 3.3274161e-09 -0.0065735112 0 1922500 -0.0065735112 -0.0065735112 -1.0314365e-08 -1.4181262e-07 1.0763226e-07 3.2372641e-09 -0.0065735112 0 1922600 -0.0065735113 -0.0065735113 -1.0224218e-08 -1.4026861e-07 1.064467e-07 3.1492557e-09 -0.0065735113 0 1922700 -0.0065735113 -0.0065735113 -1.0135804e-08 -1.3875629e-07 1.0528555e-07 3.0633205e-09 -0.0065735113 0 1922800 -0.0065735113 -0.0065735113 -1.0049055e-08 -1.372748e-07 1.041482e-07 2.979441e-09 -0.0065735113 0 1922895 -0.0065735114 -0.0065735114 -9.9681708e-09 -1.3589524e-07 1.0308915e-07 2.9015782e-09 -0.0065735114 0 Loop time of 43.1333 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065735061846 -0.00657351135802 -0.00657351135832 Force two-norm initial, final = 4.76493e-06 5.50291e-07 Force max component initial, final = 3.40743e-06 1.06712e-07 Final line search alpha, max atom move = 1 1.06712e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.615 | 38.615 | 38.615 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2015 | 1.2015 | 1.2015 | 0.0 | 2.79 Output | 0.064444 | 0.064444 | 0.064444 | 0.0 | 0.15 Modify | 0.092601 | 0.092601 | 0.092601 | 0.0 | 0.21 Other | | 3.16 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922895 -0.00657383 -0.00657383 -0.00042742778 0.00086498495 -0.00086839303 -0.0012788753 -0.00657383 0 1922900 -0.0065738301 -0.0065738301 -0.00020741829 0.00072745125 -0.00056257819 -0.00078712794 -0.0065738301 0 1923000 -0.0065738303 -0.0065738303 -4.3911846e-08 1.2257078e-06 -1.1650864e-06 -1.9235702e-07 -0.0065738303 0 1923100 -0.0065738304 -0.0065738304 -4.3808839e-08 -6.8659643e-07 5.28737e-07 2.6432911e-08 -0.0065738304 0 1923200 -0.0065738305 -0.0065738305 -4.2652724e-08 -6.7521872e-07 5.2128033e-07 2.5980219e-08 -0.0065738305 0 1923300 -0.0065738306 -0.0065738306 -4.1538054e-08 -6.5913414e-07 5.0891684e-07 2.5603133e-08 -0.0065738306 0 1923400 -0.0065738307 -0.0065738307 -4.0466299e-08 -6.4350838e-07 4.9689621e-07 2.5213276e-08 -0.0065738307 0 1923500 -0.0065738308 -0.0065738308 -3.9435454e-08 -6.2834136e-07 4.8522298e-07 2.4812027e-08 -0.0065738308 0 1923600 -0.0065738309 -0.0065738309 -3.8443626e-08 -6.1361867e-07 4.738866e-07 2.440119e-08 -0.0065738309 0 1923700 -0.006573831 -0.006573831 -3.7489015e-08 -5.9932634e-07 4.6287684e-07 2.398246e-08 -0.006573831 0 1923800 -0.0065738311 -0.0065738311 -3.6569922e-08 -5.8545087e-07 4.5218375e-07 2.3557353e-08 -0.0065738311 0 1923900 -0.0065738312 -0.0065738312 -3.5684726e-08 -5.7197915e-07 4.4179767e-07 2.3127302e-08 -0.0065738312 0 1924000 -0.0065738313 -0.0065738313 -3.4831914e-08 -5.5889855e-07 4.3170927e-07 2.2693539e-08 -0.0065738313 0 1924100 -0.0065738313 -0.0065738313 -3.4010023e-08 -5.4619681e-07 4.2190949e-07 2.2257251e-08 -0.0065738313 0 1924200 -0.0065738314 -0.0065738314 -3.3217697e-08 -5.3386211e-07 4.1238953e-07 2.1819486e-08 -0.0065738314 0 1924300 -0.0065738315 -0.0065738315 -3.2453616e-08 -5.2188295e-07 4.031409e-07 2.1381204e-08 -0.0065738315 0 1924400 -0.0065738316 -0.0065738316 -3.171655e-08 -5.1024827e-07 3.9415534e-07 2.0943283e-08 -0.0065738316 0 1924500 -0.0065738317 -0.0065738317 -3.100534e-08 -4.9894735e-07 3.8542483e-07 2.0506496e-08 -0.0065738317 0 1924600 -0.0065738317 -0.0065738317 -3.0318863e-08 -4.8796978e-07 3.7694164e-07 2.0071551e-08 -0.0065738317 0 1924700 -0.0065738318 -0.0065738318 -2.965605e-08 -4.7730552e-07 3.6869825e-07 1.963912e-08 -0.0065738318 0 1924800 -0.0065738319 -0.0065738319 -2.9015907e-08 -4.6694486e-07 3.6068738e-07 1.9209757e-08 -0.0065738319 0 1924900 -0.0065738319 -0.0065738319 -2.8397497e-08 -4.5687838e-07 3.5290195e-07 1.8783935e-08 -0.0065738319 0 1925000 -0.006573832 -0.006573832 -2.7799883e-08 -4.4709698e-07 3.4533516e-07 1.8362167e-08 -0.006573832 0 1925100 -0.0065738321 -0.0065738321 -2.7222218e-08 -4.3759185e-07 3.3798035e-07 1.7944839e-08 -0.0065738321 0 1925200 -0.0065738321 -0.0065738321 -2.666367e-08 -4.2835444e-07 3.3083111e-07 1.753232e-08 -0.0065738321 0 1925300 -0.0065738322 -0.0065738322 -2.6123463e-08 -4.1937652e-07 3.2388122e-07 1.712491e-08 -0.0065738322 0 1925400 -0.0065738322 -0.0065738322 -2.5600855e-08 -4.1065011e-07 3.1712464e-07 1.6722904e-08 -0.0065738322 0 1925500 -0.0065738323 -0.0065738323 -2.5095131e-08 -4.0216746e-07 3.1055554e-07 1.6326531e-08 -0.0065738323 0 1925600 -0.0065738324 -0.0065738324 -2.4605617e-08 -3.9392108e-07 3.0416824e-07 1.5935994e-08 -0.0065738324 0 1925700 -0.0065738324 -0.0065738324 -2.4131679e-08 -3.8590376e-07 2.9795725e-07 1.5551476e-08 -0.0065738324 0 1925800 -0.0065738325 -0.0065738325 -2.3672687e-08 -3.7810846e-07 2.9191727e-07 1.5173124e-08 -0.0065738325 0 1925900 -0.0065738325 -0.0065738325 -2.3228071e-08 -3.705284e-07 2.8604314e-07 1.4801053e-08 -0.0065738325 0 1926000 -0.0065738326 -0.0065738326 -2.2797266e-08 -3.6315702e-07 2.8032986e-07 1.4435362e-08 -0.0065738326 0 1926100 -0.0065738326 -0.0065738326 -2.2379738e-08 -3.5598795e-07 2.747726e-07 1.407614e-08 -0.0065738326 0 1926200 -0.0065738327 -0.0065738327 -2.1974974e-08 -3.4901504e-07 2.6936669e-07 1.3723432e-08 -0.0065738327 0 1926300 -0.0065738328 -0.0065738328 -2.1582503e-08 -3.4223233e-07 2.6410756e-07 1.3377266e-08 -0.0065738328 0 1926400 -0.0065738328 -0.0065738328 -2.1201842e-08 -3.3563405e-07 2.5899083e-07 1.3037694e-08 -0.0065738328 0 1926500 -0.0065738329 -0.0065738329 -2.0832569e-08 -3.2921461e-07 2.5401222e-07 1.2704691e-08 -0.0065738329 0 1926600 -0.0065738329 -0.0065738329 -2.047424e-08 -3.2296861e-07 2.4916762e-07 1.237827e-08 -0.0065738329 0 1926700 -0.006573833 -0.006573833 -2.0126462e-08 -3.1689081e-07 2.4445301e-07 1.2058412e-08 -0.006573833 0 1926800 -0.006573833 -0.006573833 -1.9788838e-08 -3.1097614e-07 2.3986453e-07 1.1745091e-08 -0.006573833 0 1926900 -0.0065738331 -0.0065738331 -1.9461006e-08 -3.0521969e-07 2.3539841e-07 1.1438261e-08 -0.0065738331 0 1927000 -0.0065738331 -0.0065738331 -1.9142611e-08 -2.996167e-07 2.31051e-07 1.1137874e-08 -0.0065738331 0 1927100 -0.0065738331 -0.0065738331 -1.883331e-08 -2.941626e-07 2.2681879e-07 1.0843878e-08 -0.0065738331 0 1927200 -0.0065738332 -0.0065738332 -1.8532778e-08 -2.8885289e-07 2.2269835e-07 1.0556207e-08 -0.0065738332 0 1927300 -0.0065738332 -0.0065738332 -1.82407e-08 -2.8368328e-07 2.1868638e-07 1.0274797e-08 -0.0065738332 0 1927400 -0.0065738333 -0.0065738333 -1.7956788e-08 -2.7864959e-07 2.1477966e-07 9.9995683e-09 -0.0065738333 0 1927500 -0.0065738333 -0.0065738333 -1.7680741e-08 -2.7374776e-07 2.1097508e-07 9.7304504e-09 -0.0065738333 0 1927600 -0.0065738334 -0.0065738334 -1.7412293e-08 -2.6897388e-07 2.0726965e-07 9.4673543e-09 -0.0065738334 0 1927700 -0.0065738334 -0.0065738334 -1.7151188e-08 -2.6432415e-07 2.036604e-07 9.2101894e-09 -0.0065738334 0 1927800 -0.0065738335 -0.0065738335 -1.6897157e-08 -2.5979488e-07 2.0014454e-07 8.9588747e-09 -0.0065738335 0 1927900 -0.0065738335 -0.0065738335 -1.6649971e-08 -2.5538253e-07 1.9671931e-07 8.7133097e-09 -0.0065738335 0 1928000 -0.0065738336 -0.0065738336 -1.6409391e-08 -2.5108365e-07 1.9338207e-07 8.4734022e-09 -0.0065738336 0 1928100 -0.0065738336 -0.0065738336 -1.6175207e-08 -2.4689489e-07 1.9013023e-07 8.2390423e-09 -0.0065738336 0 1928200 -0.0065738336 -0.0065738336 -1.5947173e-08 -2.42813e-07 1.869613e-07 8.0101811e-09 -0.0065738336 0 1928300 -0.0065738337 -0.0065738337 -1.5725115e-08 -2.3883486e-07 1.8387286e-07 7.7866574e-09 -0.0065738337 0 1928400 -0.0065738337 -0.0065738337 -1.5508828e-08 -2.3495744e-07 1.8086256e-07 7.5683981e-09 -0.0065738337 0 1928500 -0.0065738338 -0.0065738338 -1.5298106e-08 -2.3117778e-07 1.7792815e-07 7.3553114e-09 -0.0065738338 0 1928600 -0.0065738338 -0.0065738338 -1.5092781e-08 -2.2749303e-07 1.7506741e-07 7.147282e-09 -0.0065738338 0 1928700 -0.0065738338 -0.0065738338 -1.4892681e-08 -2.2390045e-07 1.7227819e-07 6.9442095e-09 -0.0065738338 0 1928800 -0.0065738339 -0.0065738339 -1.4697624e-08 -2.2039733e-07 1.6955846e-07 6.7459951e-09 -0.0065738339 0 1928900 -0.0065738339 -0.0065738339 -1.450745e-08 -2.169811e-07 1.669062e-07 6.5525519e-09 -0.0065738339 0 1929000 -0.006573834 -0.006573834 -1.4322012e-08 -2.1364925e-07 1.6431946e-07 6.3637538e-09 -0.006573834 0 1929100 -0.006573834 -0.006573834 -1.4141151e-08 -2.1039933e-07 1.6179635e-07 6.1795188e-09 -0.006573834 0 1929200 -0.006573834 -0.006573834 -1.3964724e-08 -2.0722898e-07 1.5933506e-07 5.9997467e-09 -0.006573834 0 1929300 -0.0065738341 -0.0065738341 -1.3792592e-08 -2.0413593e-07 1.5693382e-07 5.8243332e-09 -0.0065738341 0 1929400 -0.0065738341 -0.0065738341 -1.3624612e-08 -2.0111794e-07 1.5459091e-07 5.6531906e-09 -0.0065738341 0 1929500 -0.0065738342 -0.0065738342 -1.3460671e-08 -1.981729e-07 1.5230467e-07 5.4862148e-09 -0.0065738342 0 1929600 -0.0065738342 -0.0065738342 -1.3300638e-08 -1.9529869e-07 1.5007347e-07 5.3233112e-09 -0.0065738342 0 1929700 -0.0065738342 -0.0065738342 -1.3144382e-08 -1.9249331e-07 1.4789578e-07 5.1643885e-09 -0.0065738342 0 1929800 -0.0065738343 -0.0065738343 -1.2991803e-08 -1.8975482e-07 1.4577005e-07 5.0093567e-09 -0.0065738343 0 1929900 -0.0065738343 -0.0065738343 -1.2842773e-08 -1.8708129e-07 1.4369484e-07 4.8581306e-09 -0.0065738343 0 1930000 -0.0065738344 -0.0065738344 -1.2697201e-08 -1.8447091e-07 1.416687e-07 4.7106076e-09 -0.0065738344 0 1930100 -0.0065738344 -0.0065738344 -1.2554966e-08 -1.8192188e-07 1.3969027e-07 4.5667139e-09 -0.0065738344 0 1930200 -0.0065738344 -0.0065738344 -1.241598e-08 -1.794325e-07 1.3775821e-07 4.4263502e-09 -0.0065738344 0 1930300 -0.0065738345 -0.0065738345 -1.2280149e-08 -1.7700108e-07 1.358712e-07 4.289429e-09 -0.0065738345 0 1930400 -0.0065738345 -0.0065738345 -1.2147362e-08 -1.7462598e-07 1.3402801e-07 4.1558884e-09 -0.0065738345 0 1930500 -0.0065738345 -0.0065738345 -1.2017535e-08 -1.7230564e-07 1.322274e-07 4.0256389e-09 -0.0065738345 0 1930600 -0.0065738346 -0.0065738346 -1.1890597e-08 -1.7003856e-07 1.3046818e-07 3.8985856e-09 -0.0065738346 0 1930700 -0.0065738346 -0.0065738346 -1.1766446e-08 -1.6782322e-07 1.2874921e-07 3.7746676e-09 -0.0065738346 0 1930800 -0.0065738346 -0.0065738346 -1.1645016e-08 -1.6565822e-07 1.2706938e-07 3.6537869e-09 -0.0065738346 0 1930900 -0.0065738347 -0.0065738347 -1.152621e-08 -1.6354214e-07 1.2542762e-07 3.5358874e-09 -0.0065738347 0 1931000 -0.0065738347 -0.0065738347 -1.1409968e-08 -1.6147365e-07 1.2382285e-07 3.4208922e-09 -0.0065738347 0 1931100 -0.0065738347 -0.0065738347 -1.1296206e-08 -1.5945143e-07 1.2225408e-07 3.3087286e-09 -0.0065738347 0 1931200 -0.0065738348 -0.0065738348 -1.118486e-08 -1.5747422e-07 1.2072032e-07 3.1993159e-09 -0.0065738348 0 1931300 -0.0065738348 -0.0065738348 -1.1075858e-08 -1.5554079e-07 1.1922061e-07 3.0925993e-09 -0.0065738348 0 1931400 -0.0065738348 -0.0065738348 -1.0969133e-08 -1.5364993e-07 1.1775403e-07 2.988506e-09 -0.0065738348 0 1931500 -0.0065738349 -0.0065738349 -1.0864627e-08 -1.518005e-07 1.1631965e-07 2.88696e-09 -0.0065738349 0 1931600 -0.0065738349 -0.0065738349 -1.0762277e-08 -1.4999137e-07 1.1491663e-07 2.7879153e-09 -0.0065738349 0 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-0.0065738352 -0.0065738352 -9.8449024e-09 -1.338921e-07 1.0243608e-07 1.9213104e-09 -0.0065738352 0 1932700 -0.0065738353 -0.0065738353 -9.7626753e-09 -1.3246101e-07 1.0132716e-07 1.8458235e-09 -0.0065738353 0 1932800 -0.0065738353 -0.0065738353 -9.6820083e-09 -1.3105907e-07 1.002409e-07 1.7721533e-09 -0.0065738353 0 1932895 -0.0065738353 -0.0065738353 -9.6067639e-09 -1.2975356e-07 9.9229432e-08 1.7038348e-09 -0.0065738353 0 Loop time of 43.1514 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065738300415 -0.00657383533779 -0.0065738353381 Force two-norm initial, final = 4.79585e-06 5.62272e-07 Force max component initial, final = 3.37387e-06 1.07441e-07 Final line search alpha, max atom move = 1 1.07441e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.614 | 38.614 | 38.614 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0882 | 1.0882 | 1.0882 | 0.0 | 2.52 Output | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.05 Modify | 0.071966 | 0.071966 | 0.071966 | 0.0 | 0.17 Other | | 3.354 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932895 -0.0065741497 -0.0065741497 -0.00042081808 0.00088677802 -0.00088874632 -0.0012604859 -0.0065741497 0 1932900 -0.0065741498 -0.0065741498 -0.00020420311 0.00074252477 -0.00057915823 -0.00077597588 -0.0065741498 0 1933000 -0.00657415 -0.00657415 -4.0764269e-08 1.3141299e-06 -1.2405483e-06 -1.958744e-07 -0.00657415 0 1933100 -0.0065741501 -0.0065741501 -4.0717329e-08 -6.4437168e-07 5.007636e-07 2.1456091e-08 -0.0065741501 0 1933200 -0.0065741502 -0.0065741502 -3.9644821e-08 -6.3416237e-07 4.9411953e-07 2.1108377e-08 -0.0065741502 0 1933300 -0.0065741503 -0.0065741503 -3.8611129e-08 -6.1908746e-07 4.82425e-07 2.0829074e-08 -0.0065741503 0 1933400 -0.0065741504 -0.0065741504 -3.7617714e-08 -6.0444149e-07 4.7105355e-07 2.0534805e-08 -0.0065741504 0 1933500 -0.0065741505 -0.0065741505 -3.666267e-08 -5.9022563e-07 4.6001064e-07 2.022698e-08 -0.0065741505 0 1933600 -0.0065741506 -0.0065741506 -3.5744182e-08 -5.7642637e-07 4.4928636e-07 1.9907461e-08 -0.0065741506 0 1933700 -0.0065741507 -0.0065741507 -3.4860567e-08 -5.630306e-07 4.3887096e-07 1.9577938e-08 -0.0065741507 0 1933800 -0.0065741508 -0.0065741508 -3.4010188e-08 -5.5002563e-07 4.2875507e-07 1.9239999e-08 -0.0065741508 0 1933900 -0.0065741508 -0.0065741508 -3.3191531e-08 -5.3739919e-07 4.1892955e-07 1.8895045e-08 -0.0065741508 0 1934000 -0.0065741509 -0.0065741509 -3.2403146e-08 -5.2513942e-07 4.0938558e-07 1.8544394e-08 -0.0065741509 0 1934100 -0.006574151 -0.006574151 -3.1643667e-08 -5.1323482e-07 4.0011458e-07 1.8189245e-08 -0.006574151 0 1934200 -0.0065741511 -0.0065741511 -3.0911774e-08 -5.0167427e-07 3.9110826e-07 1.7830691e-08 -0.0065741511 0 1934300 -0.0065741512 -0.0065741512 -3.0206254e-08 -4.9044705e-07 3.8235856e-07 1.7469729e-08 -0.0065741512 0 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1942600 -0.006574155 -0.006574155 -9.4243128e-09 -1.2676596e-07 9.7796007e-08 6.9701635e-10 -0.006574155 0 1942700 -0.006574155 -0.006574155 -9.3485686e-09 -1.2542335e-07 9.6745642e-08 6.3200287e-10 -0.006574155 0 1942800 -0.0065741551 -0.0065741551 -9.2742369e-09 -1.2410804e-07 9.5716726e-08 5.6860534e-10 -0.0065741551 0 1942895 -0.0065741551 -0.0065741551 -9.204896e-09 -1.2288316e-07 9.4758631e-08 5.0984187e-10 -0.0065741551 0 Loop time of 42.9953 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657414970356 -0.00657415508883 -0.00657415508915 Force two-norm initial, final = 4.81488e-06 5.72523e-07 Force max component initial, final = 3.32526e-06 1.07753e-07 Final line search alpha, max atom move = 1 1.07753e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0956 | 1.0956 | 1.0956 | 0.0 | 2.55 Output | 0.0032213 | 0.0032213 | 0.0032213 | 0.0 | 0.01 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.28 Other | | 3.071 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942895 -0.0065744636 -0.0065744636 -0.00041219552 0.00090776602 -0.00090819688 -0.0012361557 -0.0065744636 0 1942900 -0.0065744637 -0.0065744637 -0.00020001177 0.00075660407 -0.0005954671 -0.00076117227 -0.0065744637 0 1943000 -0.0065744639 -0.0065744639 -3.7487404e-08 1.4033476e-06 -1.3175317e-06 -1.9827812e-07 -0.0065744639 0 1943100 -0.006574464 -0.006574464 -3.7496268e-08 -5.9905049e-07 4.6994989e-07 1.66118e-08 -0.006574464 0 1943200 -0.0065744641 -0.0065744641 -3.6511442e-08 -5.9007501e-07 4.6417751e-07 1.636317e-08 -0.0065744641 0 1943300 -0.0065744642 -0.0065744642 -3.5562609e-08 -5.7607893e-07 4.5321553e-07 1.6175576e-08 -0.0065744642 0 1943400 -0.0065744643 -0.0065744643 -3.465119e-08 -5.624799e-07 4.4255511e-07 1.5971222e-08 -0.0065744643 0 1943500 -0.0065744644 -0.0065744644 -3.3775419e-08 -5.492804e-07 4.3220264e-07 1.5751505e-08 -0.0065744644 0 1943600 -0.0065744645 -0.0065744645 -3.2933589e-08 -5.3646788e-07 4.221488e-07 1.5518307e-08 -0.0065744645 0 1943700 -0.0065744646 -0.0065744646 -3.2124094e-08 -5.2403015e-07 4.1238453e-07 1.5273339e-08 -0.0065744646 0 1943800 -0.0065744647 -0.0065744647 -3.1345419e-08 -5.1195539e-07 4.0290098e-07 1.5018159e-08 -0.0065744647 0 1943900 -0.0065744648 -0.0065744648 -3.059612e-08 -5.0023222e-07 3.9368963e-07 1.4754233e-08 -0.0065744648 0 1944000 -0.0065744648 -0.0065744648 -2.9874853e-08 -4.888496e-07 3.8474219e-07 1.4482854e-08 -0.0065744648 0 1944100 -0.0065744649 -0.0065744649 -2.9180324e-08 -4.7779684e-07 3.7605062e-07 1.4205258e-08 -0.0065744649 0 1944200 -0.006574465 -0.006574465 -2.8511313e-08 -4.6706363e-07 3.6760714e-07 1.3922548e-08 -0.006574465 0 1944300 -0.0065744651 -0.0065744651 -2.7866664e-08 -4.5663995e-07 3.5940421e-07 1.3635745e-08 -0.0065744651 0 1944400 -0.0065744651 -0.0065744651 -2.724529e-08 -4.4651615e-07 3.5143452e-07 1.3345763e-08 -0.0065744651 0 1944500 -0.0065744652 -0.0065744652 -2.6646156e-08 -4.3668287e-07 3.4369095e-07 1.3053458e-08 -0.0065744652 0 1944600 -0.0065744653 -0.0065744653 -2.6068264e-08 -4.2713106e-07 3.3616666e-07 1.2759603e-08 -0.0065744653 0 1944700 -0.0065744654 -0.0065744654 -2.5510696e-08 -4.1785195e-07 3.2885498e-07 1.2464888e-08 -0.0065744654 0 1944800 -0.0065744654 -0.0065744654 -2.4972561e-08 -4.0883709e-07 3.2174944e-07 1.2169962e-08 -0.0065744654 0 1944900 -0.0065744655 -0.0065744655 -2.4453028e-08 -4.0007826e-07 3.148438e-07 1.1875372e-08 -0.0065744655 0 1945000 -0.0065744656 -0.0065744656 -2.3951291e-08 -3.9156753e-07 3.0813199e-07 1.1581662e-08 -0.0065744656 0 1945100 -0.0065744656 -0.0065744656 -2.3466583e-08 -3.8329723e-07 3.0160813e-07 1.1289344e-08 -0.0065744656 0 1945200 -0.0065744657 -0.0065744657 -2.2998199e-08 -3.7525991e-07 2.9526655e-07 1.0998767e-08 -0.0065744657 0 1945300 -0.0065744658 -0.0065744658 -2.2545448e-08 -3.674484e-07 2.8910171e-07 1.0710349e-08 -0.0065744658 0 1945400 -0.0065744658 -0.0065744658 -2.2107683e-08 -3.5985573e-07 2.8310826e-07 1.0424428e-08 -0.0065744658 0 1945500 -0.0065744659 -0.0065744659 -2.1684284e-08 -3.5247518e-07 2.7728102e-07 1.0141305e-08 -0.0065744659 0 1945600 -0.0065744659 -0.0065744659 -2.1274666e-08 -3.4530021e-07 2.7161498e-07 9.8612344e-09 -0.0065744659 0 1945700 -0.006574466 -0.006574466 -2.0878263e-08 -3.3832454e-07 2.6610527e-07 9.5844712e-09 -0.006574466 0 1945800 -0.0065744661 -0.0065744661 -2.0494539e-08 -3.3154203e-07 2.6074718e-07 9.3112272e-09 -0.0065744661 0 1945900 -0.0065744661 -0.0065744661 -2.0122985e-08 -3.2494678e-07 2.5553614e-07 9.0416765e-09 -0.0065744661 0 1946000 -0.0065744662 -0.0065744662 -1.9763123e-08 -3.1853307e-07 2.5046773e-07 8.7759761e-09 -0.0065744662 0 1946100 -0.0065744662 -0.0065744662 -1.9414491e-08 -3.1229538e-07 2.4553764e-07 8.5142679e-09 -0.0065744662 0 1946200 -0.0065744663 -0.0065744663 -1.9076648e-08 -3.0622834e-07 2.4074174e-07 8.2566602e-09 -0.0065744663 0 1946300 -0.0065744663 -0.0065744663 -1.8749167e-08 -3.0032675e-07 2.3607599e-07 8.0032586e-09 -0.0065744663 0 1946400 -0.0065744664 -0.0065744664 -1.8431657e-08 -2.945856e-07 2.3153649e-07 7.7541303e-09 -0.0065744664 0 1946500 -0.0065744664 -0.0065744664 -1.8123729e-08 -2.8900001e-07 2.2711947e-07 7.5093519e-09 -0.0065744664 0 1946600 -0.0065744665 -0.0065744665 -1.7825018e-08 -2.8356529e-07 2.2282126e-07 7.2689751e-09 -0.0065744665 0 1946700 -0.0065744665 -0.0065744665 -1.7535192e-08 -2.7827688e-07 2.186383e-07 7.0330068e-09 -0.0065744665 0 1946800 -0.0065744666 -0.0065744666 -1.7253892e-08 -2.7313036e-07 2.1456717e-07 6.8015076e-09 -0.0065744666 0 1946900 -0.0065744667 -0.0065744667 -1.698082e-08 -2.6812146e-07 2.1060454e-07 6.5744667e-09 -0.0065744667 0 1947000 -0.0065744667 -0.0065744667 -1.6715655e-08 -2.6324604e-07 2.0674717e-07 6.3519037e-09 -0.0065744667 0 1947100 -0.0065744667 -0.0065744667 -1.6458122e-08 -2.585001e-07 2.0299193e-07 6.1338101e-09 -0.0065744667 0 1947200 -0.0065744668 -0.0065744668 -1.6207931e-08 -2.5387976e-07 1.993358e-07 5.9201691e-09 -0.0065744668 0 1947300 -0.0065744668 -0.0065744668 -1.596482e-08 -2.4938126e-07 1.9577584e-07 5.7109561e-09 -0.0065744668 0 1947400 -0.0065744669 -0.0065744669 -1.5728538e-08 -2.4500096e-07 1.923092e-07 5.506143e-09 -0.0065744669 0 1947500 -0.0065744669 -0.0065744669 -1.5498841e-08 -2.4073535e-07 1.8893312e-07 5.3057081e-09 -0.0065744669 0 1947600 -0.006574467 -0.006574467 -1.5275488e-08 -2.3658102e-07 1.8564495e-07 5.109605e-09 -0.006574467 0 1947700 -0.006574467 -0.006574467 -1.5058257e-08 -2.3253463e-07 1.8244206e-07 4.917801e-09 -0.006574467 0 1947800 -0.0065744671 -0.0065744671 -1.4846935e-08 -2.2859303e-07 1.7932199e-07 4.7302394e-09 -0.0065744671 0 1947900 -0.0065744671 -0.0065744671 -1.4641324e-08 -2.2475309e-07 1.7628227e-07 4.5468563e-09 -0.0065744671 0 1948000 -0.0065744672 -0.0065744672 -1.4441221e-08 -2.2101184e-07 1.7332055e-07 4.3676243e-09 -0.0065744672 0 1948100 -0.0065744672 -0.0065744672 -1.4246423e-08 -2.1736632e-07 1.7043457e-07 4.1924795e-09 -0.0065744672 0 1948200 -0.0065744673 -0.0065744673 -1.4056769e-08 -2.1381376e-07 1.6762209e-07 4.0213562e-09 -0.0065744673 0 1948300 -0.0065744673 -0.0065744673 -1.3872075e-08 -2.103514e-07 1.6488099e-07 3.8541925e-09 -0.0065744673 0 1948400 -0.0065744673 -0.0065744673 -1.369218e-08 -2.0697663e-07 1.6220916e-07 3.6909289e-09 -0.0065744673 0 1948500 -0.0065744674 -0.0065744674 -1.3516917e-08 -2.0368687e-07 1.5960462e-07 3.5314957e-09 -0.0065744674 0 1948600 -0.0065744674 -0.0065744674 -1.3346133e-08 -2.0047964e-07 1.570654e-07 3.3758432e-09 -0.0065744674 0 1948700 -0.0065744675 -0.0065744675 -1.3179681e-08 -1.9735254e-07 1.5458961e-07 3.223883e-09 -0.0065744675 0 1948800 -0.0065744675 -0.0065744675 -1.3017417e-08 -1.9430325e-07 1.5217542e-07 3.075577e-09 -0.0065744675 0 1948900 -0.0065744676 -0.0065744676 -1.285922e-08 -1.9132951e-07 1.4982105e-07 2.9308054e-09 -0.0065744676 0 1949000 -0.0065744676 -0.0065744676 -1.2704928e-08 -1.8842912e-07 1.4752478e-07 2.7895568e-09 -0.0065744676 0 1949100 -0.0065744676 -0.0065744676 -1.2554438e-08 -1.8559997e-07 1.4528493e-07 2.6517339e-09 -0.0065744676 0 1949200 -0.0065744677 -0.0065744677 -1.2407621e-08 -1.8284002e-07 1.4309989e-07 2.5172703e-09 -0.0065744677 0 1949300 -0.0065744677 -0.0065744677 -1.2264355e-08 -1.8014726e-07 1.409681e-07 2.3861007e-09 -0.0065744677 0 1949400 -0.0065744678 -0.0065744678 -1.2124542e-08 -1.775198e-07 1.3888801e-07 2.2581597e-09 -0.0065744678 0 1949500 -0.0065744678 -0.0065744678 -1.1988055e-08 -1.7495574e-07 1.3685819e-07 2.1333817e-09 -0.0065744678 0 1949600 -0.0065744678 -0.0065744678 -1.1854805e-08 -1.7245327e-07 1.3487717e-07 2.0116834e-09 -0.0065744678 0 1949700 -0.0065744679 -0.0065744679 -1.1724683e-08 -1.7001064e-07 1.3294358e-07 1.8930158e-09 -0.0065744679 0 1949800 -0.0065744679 -0.0065744679 -1.1597596e-08 -1.6762616e-07 1.3105607e-07 1.7773042e-09 -0.0065744679 0 1949900 -0.006574468 -0.006574468 -1.1473447e-08 -1.6529819e-07 1.2921336e-07 1.6644841e-09 -0.006574468 0 1950000 -0.006574468 -0.006574468 -1.1352156e-08 -1.630251e-07 1.2741415e-07 1.5544793e-09 -0.006574468 0 1950100 -0.006574468 -0.006574468 -1.1233614e-08 -1.6080536e-07 1.2565726e-07 1.4472579e-09 -0.006574468 0 1950200 -0.0065744681 -0.0065744681 -1.1117758e-08 -1.5863747e-07 1.2394148e-07 1.3427202e-09 -0.0065744681 0 1950300 -0.0065744681 -0.0065744681 -1.1004503e-08 -1.5651996e-07 1.2226564e-07 1.2408184e-09 -0.0065744681 0 1950400 -0.0065744682 -0.0065744682 -1.0893765e-08 -1.5445145e-07 1.2062864e-07 1.1415137e-09 -0.0065744682 0 1950500 -0.0065744682 -0.0065744682 -1.0785476e-08 -1.5243054e-07 1.1902942e-07 1.0446989e-09 -0.0065744682 0 1950600 -0.0065744682 -0.0065744682 -1.0679562e-08 -1.5045593e-07 1.1746689e-07 9.5034572e-10 -0.0065744682 0 1950700 -0.0065744683 -0.0065744683 -1.057595e-08 -1.485263e-07 1.1594006e-07 8.5839645e-10 -0.0065744683 0 1950800 -0.0065744683 -0.0065744683 -1.0474578e-08 -1.4664044e-07 1.1444793e-07 7.6877853e-10 -0.0065744683 0 1950900 -0.0065744683 -0.0065744683 -1.0375381e-08 -1.4479712e-07 1.1298954e-07 6.8144211e-10 -0.0065744683 0 1951000 -0.0065744684 -0.0065744684 -1.027828e-08 -1.4299516e-07 1.1156397e-07 5.9634776e-10 -0.0065744684 0 1951100 -0.0065744684 -0.0065744684 -1.0183236e-08 -1.4123344e-07 1.1017031e-07 5.1341812e-10 -0.0065744684 0 1951200 -0.0065744685 -0.0065744685 -1.0090176e-08 -1.3951085e-07 1.088077e-07 4.3261579e-10 -0.0065744685 0 1951300 -0.0065744685 -0.0065744685 -9.9990527e-09 -1.3782631e-07 1.0747528e-07 3.5387047e-10 -0.0065744685 0 1951400 -0.0065744685 -0.0065744685 -9.9098043e-09 -1.361788e-07 1.0617223e-07 2.7715363e-10 -0.0065744685 0 1951500 -0.0065744686 -0.0065744686 -9.8223826e-09 -1.3456729e-07 1.0489775e-07 2.0239432e-10 -0.0065744686 0 1951600 -0.0065744686 -0.0065744686 -9.7367371e-09 -1.3299084e-07 1.0365107e-07 1.2955571e-10 -0.0065744686 0 1951700 -0.0065744686 -0.0065744686 -9.6528143e-09 -1.3144847e-07 1.0243144e-07 5.858985e-11 -0.0065744686 0 1951800 -0.0065744687 -0.0065744687 -9.570564e-09 -1.2993926e-07 1.0123812e-07 -1.0548657e-11 -0.0065744687 0 1951900 -0.0065744687 -0.0065744687 -9.4899509e-09 -1.2846235e-07 1.0007041e-07 -7.7921009e-11 -0.0065744687 0 1952000 -0.0065744687 -0.0065744687 -9.4109162e-09 -1.2701683e-07 9.8927637e-08 -1.4355093e-10 -0.0065744687 0 1952100 -0.0065744688 -0.0065744688 -9.3334247e-09 -1.256019e-07 9.7809118e-08 -2.0748952e-10 -0.0065744688 0 1952200 -0.0065744688 -0.0065744688 -9.2574318e-09 -1.2421673e-07 9.6714211e-08 -2.697793e-10 -0.0065744688 0 1952300 -0.0065744689 -0.0065744689 -9.1829009e-09 -1.2286052e-07 9.564229e-08 -3.3047645e-10 -0.0065744689 0 1952400 -0.0065744689 -0.0065744689 -9.1097938e-09 -1.2153251e-07 9.4592742e-08 -3.8961216e-10 -0.0065744689 0 1952500 -0.0065744689 -0.0065744689 -9.0380688e-09 -1.2023196e-07 9.356498e-08 -4.4722332e-10 -0.0065744689 0 1952600 -0.006574469 -0.006574469 -8.9676882e-09 -1.1895816e-07 9.2558429e-08 -5.0333753e-10 -0.006574469 0 1952700 -0.006574469 -0.006574469 -8.8986158e-09 -1.1771037e-07 9.1572535e-08 -5.5801273e-10 -0.006574469 0 1952800 -0.006574469 -0.006574469 -8.8308195e-09 -1.1648794e-07 9.0606758e-08 -6.1127152e-10 -0.006574469 0 1952895 -0.0065744691 -0.0065744691 -8.7675616e-09 -1.1534952e-07 8.9707428e-08 -6.605959e-10 -0.0065744691 0 Loop time of 42.8823 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657446361714 -0.00657446905452 -0.00657446905485 Force two-norm initial, final = 4.8218e-06 5.80913e-07 Force max component initial, final = 3.26099e-06 1.0764e-07 Final line search alpha, max atom move = 1 1.0764e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.943 | 38.943 | 38.943 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0291 | 1.0291 | 1.0291 | 0.0 | 2.40 Output | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.06 Modify | 0.010736 | 0.010736 | 0.010736 | 0.0 | 0.03 Other | | 2.876 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952895 -0.0065745396 -0.0065745396 -5.8433815e-05 0.001325624 -0.00087302063 -0.00062790477 -0.0065745396 0 1952900 -0.0065745397 -0.0065745397 -2.8320758e-05 0.00098453255 -0.00065438218 -0.00041511265 -0.0065745397 0 1953000 -0.0065745399 -0.0065745399 -2.9524049e-08 1.8894613e-06 -1.8708649e-06 -1.0716858e-07 -0.0065745399 0 1953100 -0.0065745399 -0.0065745399 -3.0031471e-08 -4.9148103e-07 3.8949342e-07 1.1893202e-08 -0.0065745399 0 1953200 -0.00657454 -0.00657454 -2.9228939e-08 -4.8588819e-07 3.8658401e-07 1.1617368e-08 -0.00657454 0 1953300 -0.0065745401 -0.0065745401 -2.8455682e-08 -4.7403822e-07 3.7719347e-07 1.1477704e-08 -0.0065745401 0 1953400 -0.0065745402 -0.0065745402 -2.7713991e-08 -4.6252661e-07 3.6806165e-07 1.1322986e-08 -0.0065745402 0 1953500 -0.0065745403 -0.0065745403 -2.7002318e-08 -4.5136082e-07 3.5919953e-07 1.1154335e-08 -0.0065745403 0 1953600 -0.0065745403 -0.0065745403 -2.6319198e-08 -4.4052982e-07 3.5059883e-07 1.0973399e-08 -0.0065745403 0 1953700 -0.0065745404 -0.0065745404 -2.5663239e-08 -4.3002289e-07 3.4225145e-07 1.0781727e-08 -0.0065745404 0 1953800 -0.0065745405 -0.0065745405 -2.5033131e-08 -4.1982964e-07 3.3414956e-07 1.0580693e-08 -0.0065745405 0 1953900 -0.0065745406 -0.0065745406 -2.4427633e-08 -4.0994007e-07 3.2628555e-07 1.0371619e-08 -0.0065745406 0 1954000 -0.0065745406 -0.0065745406 -2.3845569e-08 -4.0034446e-07 3.1865208e-07 1.0155678e-08 -0.0065745406 0 1954100 -0.0065745407 -0.0065745407 -2.3285837e-08 -3.9103346e-07 3.11242e-07 9.9339505e-09 -0.0065745407 0 1954200 -0.0065745408 -0.0065745408 -2.2747386e-08 -3.81998e-07 3.040484e-07 9.7074334e-09 -0.0065745408 0 1954300 -0.0065745408 -0.0065745408 -2.2229224e-08 -3.7322929e-07 2.9706459e-07 9.4770268e-09 -0.0065745408 0 1954400 -0.0065745409 -0.0065745409 -2.1730403e-08 -3.6471889e-07 2.9028409e-07 9.2435882e-09 -0.0065745409 0 1954500 -0.0065745409 -0.0065745409 -2.1250062e-08 -3.5645858e-07 2.8370058e-07 9.0078136e-09 -0.0065745409 0 1954600 -0.006574541 -0.006574541 -2.0787329e-08 -3.4844044e-07 2.7730801e-07 8.7704348e-09 -0.006574541 0 1954700 -0.0065745411 -0.0065745411 -2.0341431e-08 -3.4065682e-07 2.7110046e-07 8.5320622e-09 -0.0065745411 0 1954800 -0.0065745411 -0.0065745411 -1.9911597e-08 -3.3310027e-07 2.6507221e-07 8.2932668e-09 -0.0065745411 0 1954900 -0.0065745412 -0.0065745412 -1.9497123e-08 -3.2576365e-07 2.5921774e-07 8.0545439e-09 -0.0065745412 0 1955000 -0.0065745412 -0.0065745412 -1.9097318e-08 -3.1864001e-07 2.5353167e-07 7.8163933e-09 -0.0065745412 0 1955100 -0.0065745413 -0.0065745413 -1.8711546e-08 -3.1172266e-07 2.4800881e-07 7.5792074e-09 -0.0065745413 0 1955200 -0.0065745413 -0.0065745413 -1.8339203e-08 -3.050051e-07 2.4264413e-07 7.3433617e-09 -0.0065745413 0 1955300 -0.0065745414 -0.0065745414 -1.7979684e-08 -2.9848104e-07 2.3743278e-07 7.1092119e-09 -0.0065745414 0 1955400 -0.0065745414 -0.0065745414 -1.7632475e-08 -2.9214444e-07 2.3236998e-07 6.8770319e-09 -0.0065745414 0 1955500 -0.0065745415 -0.0065745415 -1.7297023e-08 -2.859894e-07 2.2745121e-07 6.6471152e-09 -0.0065745415 0 1955600 -0.0065745415 -0.0065745415 -1.6972848e-08 -2.8001026e-07 2.2267203e-07 6.4196926e-09 -0.0065745415 0 1955700 -0.0065745416 -0.0065745416 -1.6659453e-08 -2.742015e-07 2.1802815e-07 6.1949902e-09 -0.0065745416 0 1955800 -0.0065745416 -0.0065745416 -1.6356423e-08 -2.6855783e-07 2.1351541e-07 5.9731568e-09 -0.0065745416 0 1955900 -0.0065745417 -0.0065745417 -1.6063306e-08 -2.630741e-07 2.0912978e-07 5.7543932e-09 -0.0065745417 0 1956000 -0.0065745417 -0.0065745417 -1.5779702e-08 -2.5774532e-07 2.0486739e-07 5.5388266e-09 -0.0065745417 0 1956100 -0.0065745418 -0.0065745418 -1.5505225e-08 -2.5256669e-07 2.0072444e-07 5.326571e-09 -0.0065745418 0 1956200 -0.0065745418 -0.0065745418 -1.5239512e-08 -2.4753354e-07 1.9669728e-07 5.1177198e-09 -0.0065745418 0 1956300 -0.0065745419 -0.0065745419 -1.4982201e-08 -2.4264137e-07 1.9278238e-07 4.912395e-09 -0.0065745419 0 1956400 -0.0065745419 -0.0065745419 -1.4732966e-08 -2.3788583e-07 1.889763e-07 4.7106359e-09 -0.0065745419 0 1956500 -0.006574542 -0.006574542 -1.4491477e-08 -2.3326268e-07 1.8527574e-07 4.5125129e-09 -0.006574542 0 1956600 -0.006574542 -0.006574542 -1.4257448e-08 -2.2876786e-07 1.8167745e-07 4.3180611e-09 -0.006574542 0 1956700 -0.006574542 -0.006574542 -1.4030572e-08 -2.2439738e-07 1.7817835e-07 4.1273175e-09 -0.006574542 0 1956800 -0.0065745421 -0.0065745421 -1.3810571e-08 -2.2014744e-07 1.7477542e-07 3.9403125e-09 -0.0065745421 0 1956900 -0.0065745421 -0.0065745421 -1.35972e-08 -2.1601437e-07 1.7146572e-07 3.7570477e-09 -0.0065745421 0 1957000 -0.0065745422 -0.0065745422 -1.339019e-08 -2.1199454e-07 1.6824643e-07 3.577532e-09 -0.0065745422 0 1957100 -0.0065745422 -0.0065745422 -1.3189312e-08 -2.0808451e-07 1.6511482e-07 3.4017532e-09 -0.0065745422 0 1957200 -0.0065745423 -0.0065745423 -1.2994329e-08 -2.0428092e-07 1.6206822e-07 3.2297085e-09 -0.0065745423 0 1957300 -0.0065745423 -0.0065745423 -1.2805014e-08 -2.0058051e-07 1.5910408e-07 3.0613932e-09 -0.0065745423 0 1957400 -0.0065745423 -0.0065745423 -1.2621165e-08 -1.9698016e-07 1.562199e-07 2.896767e-09 -0.0065745423 0 1957500 -0.0065745424 -0.0065745424 -1.2442583e-08 -1.9347681e-07 1.5341326e-07 2.7358065e-09 -0.0065745424 0 1957600 -0.0065745424 -0.0065745424 -1.2269071e-08 -1.9006753e-07 1.5068185e-07 2.5784698e-09 -0.0065745424 0 1957700 -0.0065745425 -0.0065745425 -1.2100451e-08 -1.8674946e-07 1.4802338e-07 2.4247252e-09 -0.0065745425 0 1957800 -0.0065745425 -0.0065745425 -1.1936547e-08 -1.8351986e-07 1.4543568e-07 2.2745432e-09 -0.0065745425 0 1957900 -0.0065745425 -0.0065745425 -1.1777177e-08 -1.8037603e-07 1.4291662e-07 2.1278783e-09 -0.0065745425 0 1958000 -0.0065745426 -0.0065745426 -1.1622186e-08 -1.773154e-07 1.4046416e-07 1.9846828e-09 -0.0065745426 0 1958100 -0.0065745426 -0.0065745426 -1.1471429e-08 -1.7433547e-07 1.3807629e-07 1.8448908e-09 -0.0065745426 0 1958200 -0.0065745426 -0.0065745426 -1.1324748e-08 -1.7143381e-07 1.3575109e-07 1.7084752e-09 -0.0065745426 0 1958300 -0.0065745427 -0.0065745427 -1.1182009e-08 -1.6860808e-07 1.334867e-07 1.5753548e-09 -0.0065745427 0 1958400 -0.0065745427 -0.0065745427 -1.1043062e-08 -1.65856e-07 1.3128131e-07 1.4455041e-09 -0.0065745427 0 1958500 -0.0065745428 -0.0065745428 -1.0907786e-08 -1.6317536e-07 1.2913314e-07 1.3188666e-09 -0.0065745428 0 1958600 -0.0065745428 -0.0065745428 -1.0776056e-08 -1.6056407e-07 1.2704054e-07 1.1953642e-09 -0.0065745428 0 1958700 -0.0065745428 -0.0065745428 -1.0647743e-08 -1.5802002e-07 1.2500183e-07 1.07496e-09 -0.0065745428 0 1958800 -0.0065745429 -0.0065745429 -1.0522741e-08 -1.5554125e-07 1.2301544e-07 9.5759285e-10 -0.0065745429 0 1958900 -0.0065745429 -0.0065745429 -1.040094e-08 -1.5312581e-07 1.2107981e-07 8.4318248e-10 -0.0065745429 0 1959000 -0.0065745429 -0.0065745429 -1.0282221e-08 -1.5077182e-07 1.1919345e-07 7.3171073e-10 -0.0065745429 0 1959100 -0.006574543 -0.006574543 -1.01665e-08 -1.4847748e-07 1.1735491e-07 6.2306548e-10 -0.006574543 0 1959200 -0.006574543 -0.006574543 -1.0053662e-08 -1.4624102e-07 1.155628e-07 5.1723127e-10 -0.006574543 0 1959300 -0.006574543 -0.006574543 -9.9436281e-09 -1.4406075e-07 1.1381574e-07 4.1413011e-10 -0.006574543 0 1959400 -0.0065745431 -0.0065745431 -9.8362828e-09 -1.4193501e-07 1.1211244e-07 3.1372625e-10 -0.0065745431 0 1959500 -0.0065745431 -0.0065745431 -9.7315626e-09 -1.3986221e-07 1.104516e-07 2.1592004e-10 -0.0065745431 0 1959600 -0.0065745431 -0.0065745431 -9.6293764e-09 -1.3784081e-07 1.0883199e-07 1.2069619e-10 -0.0065745431 0 1959700 -0.0065745432 -0.0065745432 -9.5296341e-09 -1.358693e-07 1.0725242e-07 2.7982054e-11 -0.0065745432 0 1959800 -0.0065745432 -0.0065745432 -9.4322731e-09 -1.3394624e-07 1.0571172e-07 -6.2296932e-11 -0.0065745432 0 1959900 -0.0065745432 -0.0065745432 -9.3372022e-09 -1.3207022e-07 1.0420878e-07 -1.5016692e-10 -0.0065745432 0 1960000 -0.0065745433 -0.0065745433 -9.2443719e-09 -1.3023988e-07 1.0274248e-07 -2.3571786e-10 -0.0065745433 0 1960100 -0.0065745433 -0.0065745433 -9.1536812e-09 -1.2845387e-07 1.0131179e-07 -3.189649e-10 -0.0065745433 0 1960200 -0.0065745433 -0.0065745433 -9.0650879e-09 -1.2671096e-07 9.9915689e-08 -3.9998745e-10 -0.0065745433 0 1960300 -0.0065745434 -0.0065745434 -8.9785212e-09 -1.2500989e-07 9.8553167e-08 -4.7883601e-10 -0.0065745434 0 1960400 -0.0065745434 -0.0065745434 -8.8939107e-09 -1.2334946e-07 9.722327e-08 -5.5554557e-10 -0.0065745434 0 1960500 -0.0065745434 -0.0065745434 -8.8111995e-09 -1.2172848e-07 9.5925071e-08 -6.3018597e-10 -0.0065745434 0 1960600 -0.0065745435 -0.0065745435 -8.7303522e-09 -1.2014588e-07 9.4657654e-08 -7.0282909e-10 -0.0065745435 0 1960700 -0.0065745435 -0.0065745435 -8.6512842e-09 -1.1860052e-07 9.342015e-08 -7.7348134e-10 -0.0065745435 0 1960800 -0.0065745435 -0.0065745435 -8.5739495e-09 -1.1709136e-07 9.221172e-08 -8.422048e-10 -0.0065745435 0 1960900 -0.0065745436 -0.0065745436 -8.4982987e-09 -1.1561737e-07 9.103153e-08 -9.0905352e-10 -0.0065745436 0 1961000 -0.0065745436 -0.0065745436 -8.4242882e-09 -1.1417756e-07 8.9878776e-08 -9.7408194e-10 -0.0065745436 0 1961100 -0.0065745436 -0.0065745436 -8.351854e-09 -1.1277095e-07 8.8752708e-08 -1.0373195e-09 -0.0065745436 0 1961200 -0.0065745437 -0.0065745437 -8.280974e-09 -1.1139664e-07 8.7652554e-08 -1.0988378e-09 -0.0065745437 0 1961300 -0.0065745437 -0.0065745437 -8.2115711e-09 -1.1005368e-07 8.6577607e-08 -1.1586356e-09 -0.0065745437 0 1961400 -0.0065745437 -0.0065745437 -8.1436276e-09 -1.0874122e-07 8.5527138e-08 -1.2167996e-09 -0.0065745437 0 1961500 -0.0065745438 -0.0065745438 -8.0770849e-09 -1.0745841e-07 8.450049e-08 -1.273337e-09 -0.0065745438 0 1961600 -0.0065745438 -0.0065745438 -8.0119162e-09 -1.0620441e-07 8.3496983e-08 -1.3283234e-09 -0.0065745438 0 1961700 -0.0065745438 -0.0065745438 -7.9480748e-09 -1.0497843e-07 8.2515988e-08 -1.3817812e-09 -0.0065745438 0 1961800 -0.0065745439 -0.0065745439 -7.885522e-09 -1.0377969e-07 8.1556867e-08 -1.4337462e-09 -0.0065745439 0 1961900 -0.0065745439 -0.0065745439 -7.8242258e-09 -1.0260743e-07 8.0619024e-08 -1.4842668e-09 -0.0065745439 0 1962000 -0.0065745439 -0.0065745439 -7.7641604e-09 -1.0146095e-07 7.9701869e-08 -1.5333998e-09 -0.0065745439 0 1962100 -0.006574544 -0.006574544 -7.7052652e-09 -1.0033952e-07 7.8804846e-08 -1.5811259e-09 -0.006574544 0 1962200 -0.006574544 -0.006574544 -7.6475244e-09 -9.9242437e-08 7.792739e-08 -1.6275257e-09 -0.006574544 0 1962300 -0.006574544 -0.006574544 -7.590903e-09 -9.8169065e-08 7.7068976e-08 -1.6726198e-09 -0.006574544 0 1962400 -0.006574544 -0.006574544 -7.5353671e-09 -9.7118749e-08 7.622909e-08 -1.7164426e-09 -0.006574544 0 1962500 -0.0065745441 -0.0065745441 -7.4809044e-09 -9.6090869e-08 7.5407205e-08 -1.7590491e-09 -0.0065745441 0 1962600 -0.0065745441 -0.0065745441 -7.4274624e-09 -9.5084801e-08 7.4602853e-08 -1.8004393e-09 -0.0065745441 0 1962700 -0.0065745441 -0.0065745441 -7.3750227e-09 -9.4099978e-08 7.3815569e-08 -1.8406596e-09 -0.0065745441 0 1962800 -0.0065745442 -0.0065745442 -7.323564e-09 -9.3135817e-08 7.3044874e-08 -1.8797499e-09 -0.0065745442 0 1962895 -0.0065745442 -0.0065745442 -7.2755541e-09 -9.2238491e-08 7.2327678e-08 -1.9158496e-09 -0.0065745442 0 Loop time of 43.0184 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657453959607 -0.0065745441967 -0.006574544197 Force two-norm initial, final = 4.60577e-06 5.4579e-07 Force max component initial, final = 3.49692e-06 9.84111e-08 Final line search alpha, max atom move = 1 9.84111e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.908 | 38.908 | 38.908 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96216 | 0.96216 | 0.96216 | 0.0 | 2.24 Output | 0.0031493 | 0.0031493 | 0.0031493 | 0.0 | 0.01 Modify | 0.08844 | 0.08844 | 0.08844 | 0.0 | 0.21 Other | | 3.057 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962895 -0.0065748403 -0.0065748403 -0.00039427488 0.00094082976 -0.00094399262 -0.0011796618 -0.0065748403 0 1962900 -0.0065748404 -0.0065748404 -0.00019130683 0.00077819164 -0.00062569171 -0.00072642041 -0.0065748404 0 1963000 -0.0065748406 -0.0065748406 -2.9613129e-08 1.5898464e-06 -1.4768379e-06 -2.0184794e-07 -0.0065748406 0 1963100 -0.0065748407 -0.0065748407 -2.973658e-08 -4.8660041e-07 3.8960967e-07 7.7810001e-09 -0.0065748407 0 1963200 -0.0065748408 -0.0065748408 -2.894756e-08 -4.8038395e-07 3.8583267e-07 7.7086017e-09 -0.0065748408 0 1963300 -0.0065748409 -0.0065748409 -2.8188103e-08 -4.6887033e-07 3.7662767e-07 7.6783471e-09 -0.0065748409 0 1963400 -0.006574841 -0.006574841 -2.7459595e-08 -4.5768232e-07 3.6767432e-07 7.6292133e-09 -0.006574841 0 1963500 -0.006574841 -0.006574841 -2.6760532e-08 -4.4682515e-07 3.5898095e-07 7.5626071e-09 -0.006574841 0 1963600 -0.0065748411 -0.0065748411 -2.6089471e-08 -4.3628836e-07 3.5053969e-07 7.4802657e-09 -0.0065748411 0 1963700 -0.0065748412 -0.0065748412 -2.5445046e-08 -4.2606184e-07 3.4234283e-07 7.3838718e-09 -0.0065748412 0 1963800 -0.0065748413 -0.0065748413 -2.4825963e-08 -4.1613575e-07 3.3438294e-07 7.2749207e-09 -0.0065748413 0 1963900 -0.0065748413 -0.0065748413 -2.4231012e-08 -4.0650061e-07 3.2665277e-07 7.1548053e-09 -0.0065748413 0 1964000 -0.0065748414 -0.0065748414 -2.365903e-08 -3.9714722e-07 3.1914531e-07 7.0248291e-09 -0.0065748414 0 1964100 -0.0065748415 -0.0065748415 -2.3108951e-08 -3.8806675e-07 3.1185376e-07 6.8861385e-09 -0.0065748415 0 1964200 -0.0065748416 -0.0065748416 -2.2579719e-08 -3.7925057e-07 3.0477155e-07 6.7398553e-09 -0.0065748416 0 1964300 -0.0065748416 -0.0065748416 -2.2070389e-08 -3.7069039e-07 2.9789227e-07 6.5869523e-09 -0.0065748416 0 1964400 -0.0065748417 -0.0065748417 -2.1580018e-08 -3.6237818e-07 2.9120976e-07 6.4283694e-09 -0.0065748417 0 1964500 -0.0065748418 -0.0065748418 -2.110775e-08 -3.5430617e-07 2.8471799e-07 6.2649341e-09 -0.0065748418 0 1964600 -0.0065748418 -0.0065748418 -2.0652746e-08 -3.4646684e-07 2.7841117e-07 6.0974252e-09 -0.0065748418 0 1964700 -0.0065748419 -0.0065748419 -2.021424e-08 -3.3885291e-07 2.7228365e-07 5.9265397e-09 -0.0065748419 0 1964800 -0.006574842 -0.006574842 -1.9791479e-08 -3.3145736e-07 2.6632998e-07 5.7529391e-09 -0.006574842 0 1964900 -0.006574842 -0.006574842 -1.9383766e-08 -3.2427335e-07 2.6054485e-07 5.5772004e-09 -0.006574842 0 1965000 -0.0065748421 -0.0065748421 -1.8990421e-08 -3.1729432e-07 2.5492317e-07 5.399882e-09 -0.0065748421 0 1965100 -0.0065748421 -0.0065748421 -1.8610838e-08 -3.1051389e-07 2.4945992e-07 5.2214568e-09 -0.0065748421 0 1965200 -0.0065748422 -0.0065748422 -1.8244402e-08 -3.039259e-07 2.4415032e-07 5.0423734e-09 -0.0065748422 0 1965300 -0.0065748422 -0.0065748422 -1.7890537e-08 -2.9752437e-07 2.389897e-07 4.8630577e-09 -0.0065748422 0 1965400 -0.0065748423 -0.0065748423 -1.7548725e-08 -2.9130356e-07 2.3397352e-07 4.6838593e-09 -0.0065748423 0 1965500 -0.0065748424 -0.0065748424 -1.7218431e-08 -2.8525784e-07 2.2909742e-07 4.5051215e-09 -0.0065748424 0 1965600 -0.0065748424 -0.0065748424 -1.6899181e-08 -2.7938182e-07 2.2435714e-07 4.327141e-09 -0.0065748424 0 1965700 -0.0065748425 -0.0065748425 -1.6590512e-08 -2.7367029e-07 2.1974857e-07 4.1501826e-09 -0.0065748425 0 1965800 -0.0065748425 -0.0065748425 -1.6291971e-08 -2.6811816e-07 2.1526773e-07 3.97451e-09 -0.0065748425 0 1965900 -0.0065748426 -0.0065748426 -1.6003156e-08 -2.6272054e-07 2.1091076e-07 3.8003179e-09 -0.0065748426 0 1966000 -0.0065748426 -0.0065748426 -1.5723648e-08 -2.5747269e-07 2.0667392e-07 3.6278285e-09 -0.0065748426 0 1966100 -0.0065748427 -0.0065748427 -1.5453092e-08 -2.5237003e-07 2.0255357e-07 3.4571773e-09 -0.0065748427 0 1966200 -0.0065748427 -0.0065748427 -1.5191102e-08 -2.4740809e-07 1.9854623e-07 3.2885603e-09 -0.0065748427 0 1966300 -0.0065748428 -0.0065748428 -1.4937355e-08 -2.425826e-07 1.9464846e-07 3.1220801e-09 -0.0065748428 0 1966400 -0.0065748428 -0.0065748428 -1.4691508e-08 -2.3788938e-07 1.9085698e-07 2.9578755e-09 -0.0065748428 0 1966500 -0.0065748429 -0.0065748429 -1.4453263e-08 -2.3332442e-07 1.871686e-07 2.7960362e-09 -0.0065748429 0 1966600 -0.0065748429 -0.0065748429 -1.422231e-08 -2.2888381e-07 1.8358023e-07 2.6366546e-09 -0.0065748429 0 1966700 -0.006574843 -0.006574843 -1.3998367e-08 -2.2456377e-07 1.8008885e-07 2.4798151e-09 -0.006574843 0 1966800 -0.006574843 -0.006574843 -1.3781161e-08 -2.2036064e-07 1.7669159e-07 2.325576e-09 -0.006574843 0 1966900 -0.006574843 -0.006574843 -1.3570446e-08 -2.1627091e-07 1.733856e-07 2.1739768e-09 -0.006574843 0 1967000 -0.0065748431 -0.0065748431 -1.3365965e-08 -2.1229114e-07 1.7016816e-07 2.0250807e-09 -0.0065748431 0 1967100 -0.0065748431 -0.0065748431 -1.3167487e-08 -2.0841801e-07 1.6703665e-07 1.8789042e-09 -0.0065748431 0 1967200 -0.0065748432 -0.0065748432 -1.2974779e-08 -2.0464832e-07 1.6398849e-07 1.7354875e-09 -0.0065748432 0 1967300 -0.0065748432 -0.0065748432 -1.278763e-08 -2.0097894e-07 1.6102122e-07 1.5948347e-09 -0.0065748432 0 1967400 -0.0065748433 -0.0065748433 -1.260584e-08 -1.9740689e-07 1.5813241e-07 1.4569589e-09 -0.0065748433 0 1967500 -0.0065748433 -0.0065748433 -1.2429208e-08 -1.9392924e-07 1.5531975e-07 1.3218576e-09 -0.0065748433 0 1967600 -0.0065748433 -0.0065748433 -1.2257546e-08 -1.9054317e-07 1.5258098e-07 1.1895512e-09 -0.0065748433 0 1967700 -0.0065748434 -0.0065748434 -1.2090669e-08 -1.8724595e-07 1.4991392e-07 1.0600223e-09 -0.0065748434 0 1967800 -0.0065748434 -0.0065748434 -1.1928419e-08 -1.8403493e-07 1.4731642e-07 9.3324835e-10 -0.0065748434 0 1967900 -0.0065748435 -0.0065748435 -1.1770604e-08 -1.8090753e-07 1.4478648e-07 8.0923847e-10 -0.0065748435 0 1968000 -0.0065748435 -0.0065748435 -1.1617102e-08 -1.7786131e-07 1.4232207e-07 6.8793353e-10 -0.0065748435 0 1968100 -0.0065748436 -0.0065748436 -1.1467735e-08 -1.7489384e-07 1.3992129e-07 5.6934529e-10 -0.0065748436 0 1968200 -0.0065748436 -0.0065748436 -1.1322364e-08 -1.7200279e-07 1.3758226e-07 4.5343886e-10 -0.0065748436 0 1968300 -0.0065748436 -0.0065748436 -1.1180867e-08 -1.6918592e-07 1.3530315e-07 3.4017334e-10 -0.0065748436 0 1968400 -0.0065748437 -0.0065748437 -1.1043085e-08 -1.6644103e-07 1.3308224e-07 2.2953622e-10 -0.0065748437 0 1968500 -0.0065748437 -0.0065748437 -1.09089e-08 -1.6376601e-07 1.3091782e-07 1.2149237e-10 -0.0065748437 0 1968600 -0.0065748438 -0.0065748438 -1.0778194e-08 -1.6115882e-07 1.2880824e-07 1.599532e-11 -0.0065748438 0 1968700 -0.0065748438 -0.0065748438 -1.0650855e-08 -1.5861746e-07 1.2675189e-07 -8.6995279e-11 -0.0065748438 0 1968800 -0.0065748438 -0.0065748438 -1.0526749e-08 -1.5614002e-07 1.2474727e-07 -1.8749797e-10 -0.0065748438 0 1968900 -0.0065748439 -0.0065748439 -1.0405788e-08 -1.5372462e-07 1.2279282e-07 -2.8556564e-10 -0.0065748439 0 1969000 -0.0065748439 -0.0065748439 -1.0287856e-08 -1.5136948e-07 1.2088713e-07 -3.8122275e-10 -0.0065748439 0 1969100 -0.0065748439 -0.0065748439 -1.0172864e-08 -1.4907284e-07 1.1902878e-07 -4.7453095e-10 -0.0065748439 0 1969200 -0.006574844 -0.006574844 -1.0060703e-08 -1.4683299e-07 1.172164e-07 -5.6552013e-10 -0.006574844 0 1969300 -0.006574844 -0.006574844 -9.9512896e-09 -1.446483e-07 1.1544866e-07 -6.5423168e-10 -0.006574844 0 1969400 -0.0065748441 -0.0065748441 -9.8445302e-09 -1.4251719e-07 1.1372429e-07 -7.4069777e-10 -0.0065748441 0 1969500 -0.0065748441 -0.0065748441 -9.7403414e-09 -1.4043809e-07 1.1204206e-07 -8.2499886e-10 -0.0065748441 0 1969600 -0.0065748441 -0.0065748441 -9.6386495e-09 -1.3840954e-07 1.1040075e-07 -9.0715142e-10 -0.0065748441 0 1969700 -0.0065748442 -0.0065748442 -9.5393641e-09 -1.3643008e-07 1.0879918e-07 -9.8718777e-10 -0.0065748442 0 1969800 -0.0065748442 -0.0065748442 -9.4424044e-09 -1.3449829e-07 1.0723624e-07 -1.0651593e-09 -0.0065748442 0 1969900 -0.0065748442 -0.0065748442 -9.3477096e-09 -1.3261283e-07 1.0571082e-07 -1.1411114e-09 -0.0065748442 0 1970000 -0.0065748443 -0.0065748443 -9.2552082e-09 -1.3077238e-07 1.0422185e-07 -1.2151009e-09 -0.0065748443 0 1970100 -0.0065748443 -0.0065748443 -9.16483e-09 -1.2897566e-07 1.0276831e-07 -1.2871382e-09 -0.0065748443 0 1970200 -0.0065748444 -0.0065748444 -9.0764966e-09 -1.2722142e-07 1.0134921e-07 -1.3572809e-09 -0.0065748444 0 1970300 -0.0065748444 -0.0065748444 -8.9901636e-09 -1.2550847e-07 9.9963554e-08 -1.4255713e-09 -0.0065748444 0 1970400 -0.0065748444 -0.0065748444 -8.9057653e-09 -1.2383565e-07 9.8610424e-08 -1.4920655e-09 -0.0065748444 0 1970500 -0.0065748445 -0.0065748445 -8.8232424e-09 -1.2220183e-07 9.728889e-08 -1.5567843e-09 -0.0065748445 0 1970600 -0.0065748445 -0.0065748445 -8.7425397e-09 -1.2060592e-07 9.5998071e-08 -1.6197715e-09 -0.0065748445 0 1970700 -0.0065748445 -0.0065748445 -8.6635864e-09 -1.1904683e-07 9.4737135e-08 -1.6810606e-09 -0.0065748445 0 1970800 -0.0065748446 -0.0065748446 -8.5863606e-09 -1.1752358e-07 9.3505208e-08 -1.7407114e-09 -0.0065748446 0 1970900 -0.0065748446 -0.0065748446 -8.5107852e-09 -1.1603513e-07 9.2301523e-08 -1.7987443e-09 -0.0065748446 0 1971000 -0.0065748446 -0.0065748446 -8.4368323e-09 -1.1458056e-07 9.1125273e-08 -1.85521e-09 -0.0065748446 0 1971100 -0.0065748447 -0.0065748447 -8.3644316e-09 -1.1315888e-07 8.9975713e-08 -1.9101284e-09 -0.0065748447 0 1971200 -0.0065748447 -0.0065748447 -8.2935576e-09 -1.1176921e-07 8.8852091e-08 -1.9635495e-09 -0.0065748447 0 1971300 -0.0065748447 -0.0065748447 -8.2241574e-09 -1.1041068e-07 8.7753714e-08 -2.0155109e-09 -0.0065748447 0 1971400 -0.0065748448 -0.0065748448 -8.1561888e-09 -1.0908241e-07 8.6679879e-08 -2.0660346e-09 -0.0065748448 0 1971500 -0.0065748448 -0.0065748448 -8.0896174e-09 -1.0778359e-07 8.5629912e-08 -2.1151776e-09 -0.0065748448 0 1971600 -0.0065748448 -0.0065748448 -8.0243862e-09 -1.0651339e-07 8.4603174e-08 -2.1629455e-09 -0.0065748448 0 1971700 -0.0065748449 -0.0065748449 -7.9604783e-09 -1.0527105e-07 8.3599012e-08 -2.209397e-09 -0.0065748449 0 1971800 -0.0065748449 -0.0065748449 -7.8978368e-09 -1.0405581e-07 8.2616841e-08 -2.2545454e-09 -0.0065748449 0 1971900 -0.0065748449 -0.0065748449 -7.836442e-09 -1.0286693e-07 8.1656044e-08 -2.2984362e-09 -0.0065748449 0 1972000 -0.006574845 -0.006574845 -7.7762634e-09 -1.0170373e-07 8.0716043e-08 -2.3411083e-09 -0.006574845 0 1972100 -0.006574845 -0.006574845 -7.7172463e-09 -1.0056547e-07 7.9796294e-08 -2.382565e-09 -0.006574845 0 1972200 -0.006574845 -0.006574845 -7.6593734e-09 -9.9451505e-08 7.8896242e-08 -2.4228576e-09 -0.006574845 0 1972300 -0.0065748451 -0.0065748451 -7.6026116e-09 -9.8361186e-08 7.8015369e-08 -2.4620175e-09 -0.0065748451 0 1972400 -0.0065748451 -0.0065748451 -7.546928e-09 -9.7293878e-08 7.7153157e-08 -2.5000629e-09 -0.0065748451 0 1972500 -0.0065748451 -0.0065748451 -7.4922863e-09 -9.6248961e-08 7.6309111e-08 -2.5370095e-09 -0.0065748451 0 1972600 -0.0065748452 -0.0065748452 -7.4386756e-09 -9.522585e-08 7.5482746e-08 -2.5729229e-09 -0.0065748452 0 1972700 -0.0065748452 -0.0065748452 -7.3860578e-09 -9.422396e-08 7.4673592e-08 -2.6078048e-09 -0.0065748452 0 1972800 -0.0065748452 -0.0065748452 -7.3344101e-09 -9.3242748e-08 7.38812e-08 -2.6416822e-09 -0.0065748452 0 1972895 -0.0065748453 -0.0065748453 -7.2862245e-09 -9.2329254e-08 7.314355e-08 -2.672969e-09 -0.0065748453 0 Loop time of 43.014 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657484032152 -0.0065748452513 -0.00657484525161 Force two-norm initial, final = 4.80131e-06 5.61517e-07 Force max component initial, final = 3.11187e-06 9.79418e-08 Final line search alpha, max atom move = 1 9.79418e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.805 | 38.805 | 38.805 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95689 | 0.95689 | 0.95689 | 0.0 | 2.22 Output | 0.043817 | 0.043817 | 0.043817 | 0.0 | 0.10 Modify | 0.051625 | 0.051625 | 0.051625 | 0.0 | 0.12 Other | | 3.157 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972895 -0.0065751305 -0.0065751305 -0.00037902291 0.00095855756 -0.00095991328 -0.001135713 -0.0065751305 0 1972900 -0.0065751305 -0.0065751305 -0.00018390146 0.00078852601 -0.00064068258 -0.00069954782 -0.0065751305 0 1973000 -0.0065751307 -0.0065751307 -2.68831e-08 1.6681836e-06 -1.5485647e-06 -2.0026813e-07 -0.0065751307 0 1973100 -0.0065751308 -0.0065751308 -2.7044159e-08 -4.4286264e-07 3.5819062e-07 3.5395393e-09 -0.0065751308 0 1973200 -0.0065751309 -0.0065751309 -2.633713e-08 -4.3790029e-07 3.5533975e-07 3.549151e-09 -0.0065751309 0 1973300 -0.006575131 -0.006575131 -2.5656715e-08 -4.2750636e-07 3.4694327e-07 3.5929454e-09 -0.006575131 0 1973400 -0.0065751311 -0.0065751311 -2.500429e-08 -4.1740366e-07 3.3877377e-07 3.617022e-09 -0.0065751311 0 1973500 -0.0065751312 -0.0065751312 -2.4378462e-08 -4.0759874e-07 3.3084059e-07 3.6227604e-09 -0.0065751312 0 1973600 -0.0065751312 -0.0065751312 -2.3777921e-08 -3.9808221e-07 3.2313656e-07 3.6118794e-09 -0.0065751312 0 1973700 -0.0065751313 -0.0065751313 -2.3201407e-08 -3.8884493e-07 3.1565474e-07 3.5859759e-09 -0.0065751313 0 1973800 -0.0065751314 -0.0065751314 -2.2647756e-08 -3.7987812e-07 3.0838834e-07 3.5465142e-09 -0.0065751314 0 1973900 -0.0065751315 -0.0065751315 -2.2115859e-08 -3.7117322e-07 3.0133079e-07 3.4948493e-09 -0.0065751315 0 1974000 -0.0065751315 -0.0065751315 -2.160466e-08 -3.6272197e-07 2.9447576e-07 3.4322298e-09 -0.0065751315 0 1974100 -0.0065751316 -0.0065751316 -2.1113168e-08 -3.5451641e-07 2.8781707e-07 3.3598282e-09 -0.0065751316 0 1974200 -0.0065751317 -0.0065751317 -2.064045e-08 -3.4654878e-07 2.8134873e-07 3.2786938e-09 -0.0065751317 0 1974300 -0.0065751318 -0.0065751318 -2.0185625e-08 -3.3881165e-07 2.7506496e-07 3.189817e-09 -0.0065751318 0 1974400 -0.0065751318 -0.0065751318 -1.9747841e-08 -3.3129777e-07 2.6896014e-07 3.0941101e-09 -0.0065751318 0 1974500 -0.0065751319 -0.0065751319 -1.9326319e-08 -3.2400017e-07 2.6302882e-07 2.9923922e-09 -0.0065751319 0 1974600 -0.006575132 -0.006575132 -1.8920311e-08 -3.1691209e-07 2.5726573e-07 2.8854311e-09 -0.006575132 0 1974700 -0.006575132 -0.006575132 -1.8529094e-08 -3.1002697e-07 2.5166575e-07 2.7739442e-09 -0.006575132 0 1974800 -0.0065751321 -0.0065751321 -1.8152001e-08 -3.0333849e-07 2.4622392e-07 2.658563e-09 -0.0065751321 0 1974900 -0.0065751321 -0.0065751321 -1.77884e-08 -2.9684054e-07 2.4093546e-07 2.539884e-09 -0.0065751321 0 1975000 -0.0065751322 -0.0065751322 -1.7437684e-08 -2.9052719e-07 2.3579569e-07 2.4184493e-09 -0.0065751322 0 1975100 -0.0065751323 -0.0065751323 -1.7099273e-08 -2.843927e-07 2.3080011e-07 2.2947755e-09 -0.0065751323 0 1975200 -0.0065751323 -0.0065751323 -1.6772636e-08 -2.7843154e-07 2.2594434e-07 2.1692924e-09 -0.0065751323 0 1975300 -0.0065751324 -0.0065751324 -1.6457258e-08 -2.7263835e-07 2.2122415e-07 2.0424264e-09 -0.0065751324 0 1975400 -0.0065751324 -0.0065751324 -1.6152643e-08 -2.6700793e-07 2.1663544e-07 1.9145524e-09 -0.0065751324 0 1975500 -0.0065751325 -0.0065751325 -1.585833e-08 -2.6153524e-07 2.1217422e-07 1.7860288e-09 -0.0065751325 0 1975600 -0.0065751325 -0.0065751325 -1.557388e-08 -2.5621545e-07 2.0783665e-07 1.6571541e-09 -0.0065751325 0 1975700 -0.0065751326 -0.0065751326 -1.529887e-08 -2.5104382e-07 2.0361899e-07 1.5282272e-09 -0.0065751326 0 1975800 -0.0065751327 -0.0065751327 -1.5032908e-08 -2.4601583e-07 1.9951761e-07 1.3995014e-09 -0.0065751327 0 1975900 -0.0065751327 -0.0065751327 -1.4775618e-08 -2.4112707e-07 1.9552901e-07 1.2712034e-09 -0.0065751327 0 1976000 -0.0065751328 -0.0065751328 -1.4526637e-08 -2.3637327e-07 1.916498e-07 1.1435543e-09 -0.0065751328 0 1976100 -0.0065751328 -0.0065751328 -1.4285618e-08 -2.317503e-07 1.8787669e-07 1.0167498e-09 -0.0065751328 0 1976200 -0.0065751329 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-7.1626955e-09 -8.9694171e-08 7.1766684e-08 -3.5605989e-09 -0.0065751353 0 1982600 -0.0065751354 -0.0065751354 -7.1140492e-09 -8.8755418e-08 7.1000303e-08 -3.5870318e-09 -0.0065751354 0 1982700 -0.0065751354 -0.0065751354 -7.0662801e-09 -8.7835926e-08 7.0249717e-08 -3.6126322e-09 -0.0065751354 0 1982800 -0.0065751354 -0.0065751354 -7.0193767e-09 -8.6935213e-08 6.9514512e-08 -3.6374286e-09 -0.0065751354 0 1982895 -0.0065751355 -0.0065751355 -6.9755893e-09 -8.6096456e-08 6.8829964e-08 -3.6602757e-09 -0.0065751355 0 Loop time of 42.9977 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657513045401 -0.00657513546298 -0.0065751354633 Force two-norm initial, final = 4.77245e-06 5.70469e-07 Force max component initial, final = 2.99586e-06 9.92295e-08 Final line search alpha, max atom move = 1 9.92295e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.864 | 38.864 | 38.864 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92488 | 0.92488 | 0.92488 | 0.0 | 2.15 Output | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.01 Modify | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.07 Other | | 3.174 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982895 -0.006575408 -0.006575408 -0.00036155168 0.00097529444 -0.00097479033 -0.0010851592 -0.006575408 0 1982900 -0.0065754081 -0.0065754081 -0.00017542038 0.00079767837 -0.00065533332 -0.00066860618 -0.0065754081 0 1983000 -0.0065754083 -0.0065754083 -2.3786998e-08 1.7496809e-06 -1.6241199e-06 -1.9692203e-07 -0.0065754083 0 1983100 -0.0065754084 -0.0065754084 -2.3989981e-08 -3.9303618e-07 3.2122569e-07 -1.5944976e-10 -0.0065754084 0 1983200 -0.0065754085 -0.0065754085 -2.3372554e-08 -3.8941228e-07 3.1938195e-07 -8.7327365e-11 -0.0065754085 0 1983300 -0.0065754086 -0.0065754086 -2.2778527e-08 -3.8022809e-07 3.1188099e-07 1.1523494e-11 -0.0065754086 0 1983400 -0.0065754086 -0.0065754086 -2.2209236e-08 -3.7129904e-07 3.0458065e-07 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-0.0065754129 -6.7262058e-09 -8.1259688e-08 6.5600141e-08 -4.5190705e-09 -0.0065754129 0 1992600 -0.0065754129 -0.0065754129 -6.6834692e-09 -8.0424134e-08 6.4910367e-08 -4.53664e-09 -0.0065754129 0 1992700 -0.0065754129 -0.0065754129 -6.6414925e-09 -7.9605633e-08 6.4234727e-08 -4.5535713e-09 -0.0065754129 0 1992800 -0.006575413 -0.006575413 -6.6002496e-09 -7.8803724e-08 6.3572855e-08 -4.5698792e-09 -0.006575413 0 1992895 -0.006575413 -0.006575413 -6.561736e-09 -7.8056906e-08 6.29565e-08 -4.5848022e-09 -0.006575413 0 Loop time of 43.0055 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657540803455 -0.00657541301169 -0.00657541301202 Force two-norm initial, final = 4.73087e-06 5.74733e-07 Force max component initial, final = 2.86244e-06 9.88088e-08 Final line search alpha, max atom move = 1 9.88088e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.43 | 38.43 | 38.43 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92393 | 0.92393 | 0.92393 | 0.0 | 2.15 Output | 0.023591 | 0.023591 | 0.023591 | 0.0 | 0.05 Modify | 0.068053 | 0.068053 | 0.068053 | 0.0 | 0.16 Other | | 3.56 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992895 -0.0065756712 -0.0065756712 -0.00034177114 0.00099083624 -0.00098843467 -0.001027715 -0.0065756712 0 1992900 -0.0065756712 -0.0065756712 -0.00016582021 0.00080547525 -0.00066951793 -0.00063341794 -0.0065756712 0 1993000 -0.0065756714 -0.0065756714 -2.0672821e-08 1.829128e-06 -1.6994331e-06 -1.9171339e-07 -0.0065756714 0 1993100 -0.0065756715 -0.0065756715 -2.0913912e-08 -3.4175332e-07 2.8229877e-07 -3.2871809e-09 -0.0065756715 0 1993200 -0.0065756716 -0.0065756716 -2.038565e-08 -3.394708e-07 2.8148133e-07 -3.1674806e-09 -0.0065756716 0 1993300 -0.0065756717 -0.0065756717 -1.9877521e-08 -3.3150791e-07 2.7490358e-07 -3.0282353e-09 -0.0065756717 0 1993400 -0.0065756717 -0.0065756717 -1.9390866e-08 -3.2376398e-07 2.6849949e-07 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-4.1334355e-09 -0.0065756742 0 1998000 -0.0065756742 -0.0065756742 -8.982869e-09 -1.2949607e-07 1.0672767e-07 -4.1802061e-09 -0.0065756742 0 1998100 -0.0065756743 -0.0065756743 -8.8853364e-09 -1.274221e-07 1.0499209e-07 -4.2259974e-09 -0.0065756743 0 1998200 -0.0065756743 -0.0065756743 -8.7903624e-09 -1.2540092e-07 1.0330063e-07 -4.2707979e-09 -0.0065756743 0 1998300 -0.0065756744 -0.0065756744 -8.6978564e-09 -1.2343098e-07 1.0165201e-07 -4.314593e-09 -0.0065756744 0 1998400 -0.0065756744 -0.0065756744 -8.6077362e-09 -1.2151077e-07 1.0004496e-07 -4.3573893e-09 -0.0065756744 0 1998500 -0.0065756744 -0.0065756744 -8.5199067e-09 -1.1963883e-07 9.8478292e-08 -4.399179e-09 -0.0065756744 0 1998600 -0.0065756745 -0.0065756745 -8.4343053e-09 -1.1781378e-07 9.6950814e-08 -4.439952e-09 -0.0065756745 0 1998700 -0.0065756745 -0.0065756745 -8.3508371e-09 -1.160342e-07 9.5461409e-08 -4.4797153e-09 -0.0065756745 0 1998800 -0.0065756746 -0.0065756746 -8.2694377e-09 -1.142988e-07 9.4008966e-08 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-4.8231829e-09 -0.0065756749 0 1999800 -0.0065756749 -0.0065756749 -7.5550461e-09 -9.9111213e-08 8.1298404e-08 -4.8523292e-09 -0.0065756749 0 1999900 -0.006575675 -0.006575675 -7.4923195e-09 -9.7785295e-08 8.0188905e-08 -4.8805688e-09 -0.006575675 0 2000000 -0.006575675 -0.006575675 -7.430986e-09 -9.6490546e-08 7.9105523e-08 -4.9079346e-09 -0.006575675 0 2000100 -0.0065756751 -0.0065756751 -7.3709963e-09 -9.5226069e-08 7.8047516e-08 -4.9344358e-09 -0.0065756751 0 2000200 -0.0065756751 -0.0065756751 -7.3123005e-09 -9.3991021e-08 7.70142e-08 -4.9600801e-09 -0.0065756751 0 2000300 -0.0065756751 -0.0065756751 -7.2548825e-09 -9.2784579e-08 7.6004842e-08 -4.9849101e-09 -0.0065756751 0 2000400 -0.0065756752 -0.0065756752 -7.1986601e-09 -9.1605923e-08 7.5018812e-08 -5.0088692e-09 -0.0065756752 0 2000500 -0.0065756752 -0.0065756752 -7.1436537e-09 -9.0454311e-08 7.4055419e-08 -5.0320687e-09 -0.0065756752 0 2000600 -0.0065756752 -0.0065756752 -7.0897781e-09 -8.9328951e-08 7.3114073e-08 -5.054456e-09 -0.0065756752 0 2000700 -0.0065756753 -0.0065756753 -7.0370202e-09 -8.8229127e-08 7.2194144e-08 -5.0760771e-09 -0.0065756753 0 2000800 -0.0065756753 -0.0065756753 -6.9853495e-09 -8.7154149e-08 7.129504e-08 -5.0969396e-09 -0.0065756753 0 2000900 -0.0065756753 -0.0065756753 -6.9347274e-09 -8.610331e-08 7.0416188e-08 -5.1170603e-09 -0.0065756753 0 2001000 -0.0065756754 -0.0065756754 -6.8851276e-09 -8.5075949e-08 6.9557023e-08 -5.1364562e-09 -0.0065756754 0 2001100 -0.0065756754 -0.0065756754 -6.8365105e-09 -8.4071422e-08 6.8717025e-08 -5.1551341e-09 -0.0065756754 0 2001200 -0.0065756755 -0.0065756755 -6.7888565e-09 -8.3089095e-08 6.7895659e-08 -5.1731342e-09 -0.0065756755 0 2001300 -0.0065756755 -0.0065756755 -6.7421412e-09 -8.2128384e-08 6.7092405e-08 -5.1904445e-09 -0.0065756755 0 2001400 -0.0065756755 -0.0065756755 -6.696328e-09 -8.1188671e-08 6.6306782e-08 -5.2070942e-09 -0.0065756755 0 2001500 -0.0065756756 -0.0065756756 -6.6513897e-09 -8.0269393e-08 6.5538312e-08 -5.2230881e-09 -0.0065756756 0 2001600 -0.0065756756 -0.0065756756 -6.607315e-09 -7.9370009e-08 6.4786517e-08 -5.2384525e-09 -0.0065756756 0 2001700 -0.0065756756 -0.0065756756 -6.5640668e-09 -7.8489965e-08 6.4050962e-08 -5.253197e-09 -0.0065756756 0 2001800 -0.0065756757 -0.0065756757 -6.5216273e-09 -7.7628753e-08 6.333121e-08 -5.2673382e-09 -0.0065756757 0 2001900 -0.0065756757 -0.0065756757 -6.4799701e-09 -7.6785851e-08 6.2626826e-08 -5.2808847e-09 -0.0065756757 0 2002000 -0.0065756757 -0.0065756757 -6.4390864e-09 -7.5960792e-08 6.1937398e-08 -5.2938655e-09 -0.0065756757 0 2002100 -0.0065756758 -0.0065756758 -6.3989315e-09 -7.5153071e-08 6.1262538e-08 -5.3062621e-09 -0.0065756758 0 2002200 -0.0065756758 -0.0065756758 -6.3595179e-09 -7.4362246e-08 6.0601852e-08 -5.3181599e-09 -0.0065756758 0 2002300 -0.0065756758 -0.0065756758 -6.3207937e-09 -7.3587861e-08 5.9954964e-08 -5.3294843e-09 -0.0065756758 0 2002400 -0.0065756759 -0.0065756759 -6.2827655e-09 -7.2829492e-08 5.9321504e-08 -5.3403081e-09 -0.0065756759 0 2002500 -0.0065756759 -0.0065756759 -6.2453971e-09 -7.2086701e-08 5.8701124e-08 -5.3506146e-09 -0.0065756759 0 2002600 -0.0065756759 -0.0065756759 -6.2086732e-09 -7.135908e-08 5.8093485e-08 -5.3604242e-09 -0.0065756759 0 2002700 -0.006575676 -0.006575676 -6.1725831e-09 -7.0646234e-08 5.749824e-08 -5.369755e-09 -0.006575676 0 2002800 -0.006575676 -0.006575676 -6.1371076e-09 -6.9947776e-08 5.6915072e-08 -5.3786189e-09 -0.006575676 0 2002895 -0.006575676 -0.006575676 -6.1039573e-09 -6.9297231e-08 5.6371972e-08 -5.3866129e-09 -0.006575676 0 Loop time of 43.0281 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657567115936 -0.00657567603265 -0.00657567603298 Force two-norm initial, final = 4.67785e-06 5.75232e-07 Force max component initial, final = 2.71085e-06 9.74595e-08 Final line search alpha, max atom move = 1 9.74595e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.776 | 38.776 | 38.776 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9856 | 0.9856 | 0.9856 | 0.0 | 2.29 Output | 0.0032809 | 0.0032809 | 0.0032809 | 0.0 | 0.01 Modify | 0.051793 | 0.051793 | 0.051793 | 0.0 | 0.12 Other | | 3.212 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002895 -0.0065758023 -0.0065758023 -0.00014761213 0.0014217077 -0.00097382601 -0.00089071804 -0.0065758023 0 2002900 -0.0065758024 -0.0065758024 -7.1630266e-05 0.0010744206 -0.00071110246 -0.00057820893 -0.0065758024 0 2002903 -0.0065758024 -0.0065758024 -5.3630589e-05 0.0009574023 -0.00063010468 -0.00048818939 -0.0065758024 0 Loop time of 0.0481589 on 1 procs for 8 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00657580228152 -0.00657580241221 -0.00657580241221 Force two-norm initial, final = 5.19256e-06 3.40222e-06 Force max component initial, final = 3.75003e-06 2.52526e-06 Final line search alpha, max atom move = 0.5 1.26263e-06 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047456 | 0.047456 | 0.047456 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.02 Other | | 0.0004878 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002903 -0.0065759148 -0.0065759148 -0.00018291427 0.0023646121 -0.0016082863 -0.0013050686 -0.0065759148 0 2003000 -0.0065759155 -0.0065759155 -2.8432488e-08 6.5726746e-06 -6.0339855e-06 -6.2398659e-07 -0.0065759155 0 2003100 -0.0065759157 -0.0065759157 -3.0308517e-08 -4.0178909e-07 3.3718305e-07 -2.6319511e-08 -0.0065759157 0 2003200 -0.0065759158 -0.0065759158 -2.9336551e-08 -4.1033084e-07 3.4748603e-07 -2.5164842e-08 -0.0065759158 0 2003300 -0.006575916 -0.006575916 -2.8404174e-08 -4.0023085e-07 3.3907824e-07 -2.4059905e-08 -0.006575916 0 2003400 -0.0065759161 -0.0065759161 -2.7517238e-08 -3.9038154e-07 3.3085857e-07 -2.3028748e-08 -0.0065759161 0 2003500 -0.0065759163 -0.0065759163 -2.6673198e-08 -3.8082653e-07 3.2287423e-07 -2.206729e-08 -0.0065759163 0 2003600 -0.0065759164 -0.0065759164 -2.5869628e-08 -3.7155648e-07 3.1511842e-07 -2.1170826e-08 -0.0065759164 0 2003700 -0.0065759165 -0.0065759165 -2.5104288e-08 -3.6256227e-07 3.0758442e-07 -2.0335012e-08 -0.0065759165 0 2003800 -0.0065759167 -0.0065759167 -2.4375036e-08 -3.5383507e-07 3.0026569e-07 -1.9555732e-08 -0.0065759167 0 2003900 -0.0065759168 -0.0065759168 -2.3679885e-08 -3.4536632e-07 2.9315586e-07 -1.88292e-08 -0.0065759168 0 2004000 -0.0065759169 -0.0065759169 -2.3016943e-08 -3.3714777e-07 2.8624878e-07 -1.8151837e-08 -0.0065759169 0 2004100 -0.006575917 -0.006575917 -2.2384461e-08 -3.2917145e-07 2.7953841e-07 -1.7520343e-08 -0.006575917 0 2004200 -0.0065759171 -0.0065759171 -2.1780765e-08 -3.2142966e-07 2.7301895e-07 -1.6931588e-08 -0.0065759171 0 2004300 -0.0065759172 -0.0065759172 -2.1204312e-08 -3.1391493e-07 2.6668473e-07 -1.6382733e-08 -0.0065759172 0 2004400 -0.0065759173 -0.0065759173 -2.0653614e-08 -3.0662007e-07 2.6053026e-07 -1.5871026e-08 -0.0065759173 0 2004500 -0.0065759174 -0.0065759174 -2.0127322e-08 -2.9953814e-07 2.5455018e-07 -1.5394005e-08 -0.0065759174 0 2004600 -0.0065759175 -0.0065759175 -1.9624107e-08 -2.9266236e-07 2.4873932e-07 -1.494928e-08 -0.0065759175 0 2004700 -0.0065759176 -0.0065759176 -1.9142768e-08 -2.8598626e-07 2.4309263e-07 -1.4534676e-08 -0.0065759176 0 2004800 -0.0065759177 -0.0065759177 -1.8682145e-08 -2.7950353e-07 2.3760525e-07 -1.4148158e-08 -0.0065759177 0 2004900 -0.0065759178 -0.0065759178 -1.8241158e-08 -2.7320809e-07 2.3227243e-07 -1.3787807e-08 -0.0065759178 0 2005000 -0.0065759179 -0.0065759179 -1.7818785e-08 -2.6709407e-07 2.2708956e-07 -1.3451841e-08 -0.0065759179 0 2005100 -0.006575918 -0.006575918 -1.741407e-08 -2.6115577e-07 2.2205217e-07 -1.3138611e-08 -0.006575918 0 2005200 -0.0065759181 -0.0065759181 -1.7026105e-08 -2.5538769e-07 2.1715594e-07 -1.2846567e-08 -0.0065759181 0 2005300 -0.0065759182 -0.0065759182 -1.665403e-08 -2.497845e-07 2.1239666e-07 -1.2574249e-08 -0.0065759182 0 2005400 -0.0065759182 -0.0065759182 -1.6297058e-08 -2.4434108e-07 2.0777024e-07 -1.2320328e-08 -0.0065759182 0 2005500 -0.0065759183 -0.0065759183 -1.5954405e-08 -2.3905242e-07 2.0327273e-07 -1.2083526e-08 -0.0065759183 0 2005600 -0.0065759184 -0.0065759184 -1.5625387e-08 -2.3391375e-07 1.9890028e-07 -1.1862695e-08 -0.0065759184 0 2005700 -0.0065759185 -0.0065759185 -1.53093e-08 -2.2892036e-07 1.9464918e-07 -1.165672e-08 -0.0065759185 0 2005800 -0.0065759185 -0.0065759185 -1.5005517e-08 -2.2406779e-07 1.9051581e-07 -1.1464573e-08 -0.0065759185 0 2005900 -0.0065759186 -0.0065759186 -1.4713449e-08 -2.1935167e-07 1.8649665e-07 -1.1285328e-08 -0.0065759186 0 2006000 -0.0065759187 -0.0065759187 -1.4432502e-08 -2.1476776e-07 1.8258833e-07 -1.1118073e-08 -0.0065759187 0 2006100 -0.0065759188 -0.0065759188 -1.416216e-08 -2.1031202e-07 1.7878752e-07 -1.0961985e-08 -0.0065759188 0 2006200 -0.0065759188 -0.0065759188 -1.3901911e-08 -2.0598047e-07 1.7509103e-07 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force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.109 | 38.109 | 38.109 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0957 | 1.0957 | 1.0957 | 0.0 | 2.55 Output | 0.043997 | 0.043997 | 0.043997 | 0.0 | 0.10 Modify | 0.051528 | 0.051528 | 0.051528 | 0.0 | 0.12 Other | | 3.648 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012903 -0.0065761315 -0.0065761315 -0.00027600271 0.0010060105 -0.0010191531 -0.00081486561 -0.0065761315 0 2013000 -0.0065761317 -0.0065761317 -1.42264e-08 3.339666e-06 -3.0760421e-06 -3.0630314e-07 -0.0065761317 0 2013100 -0.0065761318 -0.0065761318 -1.4735973e-08 -2.0566352e-07 1.7561683e-07 -1.4161229e-08 -0.0065761318 0 2013200 -0.0065761319 -0.0065761319 -1.4412298e-08 -2.1047901e-07 1.8110298e-07 -1.3860866e-08 -0.0065761319 0 2013300 -0.006576132 -0.006576132 -1.4099796e-08 -2.0579521e-07 1.7707728e-07 -1.3581458e-08 -0.006576132 0 2013400 -0.0065761321 -0.0065761321 -1.3800696e-08 -2.0122148e-07 1.7313937e-07 -1.3319975e-08 -0.0065761321 0 2013500 -0.0065761321 -0.0065761321 -1.351431e-08 -1.9678061e-07 1.6931326e-07 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atom move = 1 1.02879e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.512 | 38.512 | 38.512 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1207 | 1.1207 | 1.1207 | 0.0 | 2.61 Output | 0.0033069 | 0.0033069 | 0.0033069 | 0.0 | 0.01 Modify | 0.043641 | 0.043641 | 0.043641 | 0.0 | 0.10 Other | | 3.308 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022903 -0.0065763239 -0.0065763239 -0.00024663604 0.0010167762 -0.0010276307 -0.00072905359 -0.0065763239 0 2023000 -0.0065763241 -0.0065763241 -1.0741906e-08 3.4148112e-06 -3.1690017e-06 -2.7803527e-07 -0.0065763241 0 2023100 -0.0065763242 -0.0065763242 -1.1261835e-08 -1.4870207e-07 1.2821402e-07 -1.3297459e-08 -0.0065763242 0 2023200 -0.0065763243 -0.0065763243 -1.1034015e-08 -1.548752e-07 1.3482182e-07 -1.304866e-08 -0.0065763243 0 2023300 -0.0065763243 -0.0065763243 -1.081374e-08 -1.5143908e-07 1.3182433e-07 -1.2826475e-08 -0.0065763243 0 2023400 -0.0065763244 -0.0065763244 -1.0603137e-08 -1.4807749e-07 1.2888611e-07 -1.2618025e-08 -0.0065763244 0 2023500 -0.0065763245 -0.0065763245 -1.0401678e-08 -1.4481444e-07 1.2603208e-07 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-8.473897e-09 -0.0065763283 0 2032600 -0.0065763283 -0.0065763283 -4.8343917e-09 -3.7320553e-08 3.1274392e-08 -8.4570138e-09 -0.0065763283 0 2032700 -0.0065763283 -0.0065763283 -4.8157432e-09 -3.699451e-08 3.0987459e-08 -8.4401787e-09 -0.0065763283 0 2032800 -0.0065763284 -0.0065763284 -4.797349e-09 -3.6674752e-08 3.0706111e-08 -8.4234061e-09 -0.0065763284 0 2032900 -0.0065763284 -0.0065763284 -4.7791948e-09 -3.6361111e-08 3.0430205e-08 -8.4066779e-09 -0.0065763284 0 2032903 -0.0065763284 -0.0065763284 -4.7786542e-09 -3.6351796e-08 3.0422008e-08 -8.4061747e-09 -0.0065763284 0 Loop time of 42.8677 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657632392108 -0.00657632839084 -0.00657632839117 Force two-norm initial, final = 4.3501e-06 5.79529e-07 Force max component initial, final = 2.71048e-06 9.67411e-08 Final line search alpha, max atom move = 1 9.67411e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.729 | 38.729 | 38.729 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89475 | 0.89475 | 0.89475 | 0.0 | 2.09 Output | 0.0032744 | 0.0032744 | 0.0032744 | 0.0 | 0.01 Modify | 0.067948 | 0.067948 | 0.067948 | 0.0 | 0.16 Other | | 3.172 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032903 -0.0065764918 -0.0065764918 -0.00021473653 0.0010253033 -0.0010339625 -0.00063555037 -0.0065764918 0 2033000 -0.006576492 -0.006576492 -8.354526e-09 3.466026e-06 -3.2440376e-06 -2.4705197e-07 -0.006576492 0 2033100 -0.006576492 -0.006576492 -8.8505891e-09 -1.0563515e-07 9.1758064e-08 -1.2674686e-08 -0.006576492 0 2033200 -0.0065764921 -0.0065764921 -8.6874542e-09 -1.1284049e-07 9.9232467e-08 -1.2454338e-08 -0.0065764921 0 2033300 -0.0065764921 -0.0065764921 -8.529456e-09 -1.1035909e-07 9.7038069e-08 -1.2267345e-08 -0.0065764921 0 2033400 -0.0065764922 -0.0065764922 -8.378522e-09 -1.0792436e-07 9.4880031e-08 -1.2091241e-08 -0.0065764922 0 2033500 -0.0065764923 -0.0065764923 -8.234275e-09 -1.055613e-07 9.2784049e-08 -1.1925574e-08 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-0.0065764957 0 2042600 -0.0065764957 -0.0065764957 -4.257212e-09 -2.7949188e-08 2.3396075e-08 -8.218523e-09 -0.0065764957 0 2042700 -0.0065764957 -0.0065764957 -4.2432561e-09 -2.7714643e-08 2.3186992e-08 -8.2021174e-09 -0.0065764957 0 2042800 -0.0065764958 -0.0065764958 -4.2294795e-09 -2.748462e-08 2.2981976e-08 -8.185794e-09 -0.0065764958 0 2042900 -0.0065764958 -0.0065764958 -4.2158639e-09 -2.7259008e-08 2.2780946e-08 -8.1695297e-09 -0.0065764958 0 2042903 -0.0065764958 -0.0065764958 -4.2154608e-09 -2.7252308e-08 2.2774972e-08 -8.1690455e-09 -0.0065764958 0 Loop time of 43.0384 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657649178188 -0.00657649580577 -0.00657649580608 Force two-norm initial, final = 4.25958e-06 5.58251e-07 Force max component initial, final = 2.72714e-06 9.06506e-08 Final line search alpha, max atom move = 1 9.06506e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.021 | 39.021 | 39.021 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87134 | 0.87134 | 0.87134 | 0.0 | 2.02 Output | 0.0032456 | 0.0032456 | 0.0032456 | 0.0 | 0.01 Modify | 0.047549 | 0.047549 | 0.047549 | 0.0 | 0.11 Other | | 3.095 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042903 -0.0065766333 -0.0065766333 -0.0001804072 0.0010318107 -0.0010384072 -0.00053462512 -0.0065766333 0 2043000 -0.0065766335 -0.0065766335 -6.4508648e-09 3.5014977e-06 -3.3080488e-06 -2.1280152e-07 -0.0065766335 0 2043100 -0.0065766335 -0.0065766335 -6.9099927e-09 -6.9157548e-08 6.019527e-08 -1.17677e-08 -0.0065766335 0 2043200 -0.0065766336 -0.0065766336 -6.7995186e-09 -7.7230858e-08 6.8411552e-08 -1.1579251e-08 -0.0065766336 0 2043300 -0.0065766336 -0.0065766336 -6.6921753e-09 -7.5566367e-08 6.6920042e-08 -1.14302e-08 -0.0065766336 0 2043400 -0.0065766337 -0.0065766337 -6.5896803e-09 -7.3924456e-08 6.5444712e-08 -1.1289297e-08 -0.0065766337 0 2043500 -0.0065766337 -0.0065766337 -6.4917712e-09 -7.233095e-08 6.4011821e-08 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-0.0065766368 0 2052600 -0.0065766368 -0.0065766368 -3.7578207e-09 -1.9992014e-08 1.6577559e-08 -7.859007e-09 -0.0065766368 0 2052700 -0.0065766368 -0.0065766368 -3.7474778e-09 -1.9833126e-08 1.6434253e-08 -7.84356e-09 -0.0065766368 0 2052800 -0.0065766369 -0.0065766369 -3.7372396e-09 -1.9677265e-08 1.6293737e-08 -7.8281912e-09 -0.0065766369 0 2052900 -0.0065766369 -0.0065766369 -3.7271163e-09 -1.9524372e-08 1.615593e-08 -7.8129062e-09 -0.0065766369 0 2052903 -0.0065766369 -0.0065766369 -3.7268161e-09 -1.9519836e-08 1.6151837e-08 -7.8124499e-09 -0.0065766369 0 Loop time of 42.9542 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657663328356 -0.00657663689347 -0.00657663689375 Force two-norm initial, final = 4.1698e-06 5.36185e-07 Force max component initial, final = 2.73883e-06 8.45724e-08 Final line search alpha, max atom move = 1 8.45724e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.833 | 38.833 | 38.833 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0502 | 1.0502 | 1.0502 | 0.0 | 2.44 Output | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.01 Modify | 0.051765 | 0.051765 | 0.051765 | 0.0 | 0.12 Other | | 3.016 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052903 -0.0065767466 -0.0065767466 -0.00014370863 0.00103627 -0.0010409763 -0.00042641954 -0.0065767466 0 2053000 -0.0065767467 -0.0065767467 -4.9375002e-09 3.5214346e-06 -3.3610096e-06 -1.7523753e-07 -0.0065767467 0 2053100 -0.0065767468 -0.0065767468 -5.3490794e-09 -3.8952668e-08 3.3460945e-08 -1.0555515e-08 -0.0065767468 0 2053200 -0.0065767468 -0.0065767468 -5.280664e-09 -4.7724836e-08 4.2285303e-08 -1.0402459e-08 -0.0065767468 0 2053300 -0.0065767469 -0.0065767469 -5.2137604e-09 -4.6735164e-08 4.1387879e-08 -1.0293996e-08 -0.0065767469 0 2053400 -0.0065767469 -0.0065767469 -5.1498762e-09 -4.5748137e-08 4.0489568e-08 -1.019106e-08 -0.0065767469 0 2053500 -0.0065767469 -0.0065767469 -5.0888399e-09 -4.4790176e-08 3.9617033e-08 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force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.013 | 39.013 | 39.013 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99323 | 0.99323 | 0.99323 | 0.0 | 2.31 Output | 0.064705 | 0.064705 | 0.064705 | 0.0 | 0.15 Modify | 0.071938 | 0.071938 | 0.071938 | 0.0 | 0.17 Other | | 2.82 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062903 -0.0065768298 -0.0065768298 -0.00010470912 0.0010386125 -0.0010416435 -0.00031109637 -0.0065768298 0 2063000 -0.0065768299 -0.0065768299 -3.7795492e-09 3.5251367e-06 -3.4020318e-06 -1.3444351e-07 -0.0065768299 0 2063100 -0.00657683 -0.00657683 -4.1340763e-09 -1.5486498e-08 1.2215744e-08 -9.1314742e-09 -0.00657683 0 2063200 -0.00657683 -0.00657683 -4.0971869e-09 -2.4771498e-08 2.1493803e-08 -9.0138653e-09 -0.00657683 0 2063300 -0.00657683 -0.00657683 -4.0606414e-09 -2.4298813e-08 2.1062046e-08 -8.9451572e-09 -0.00657683 0 2063400 -0.0065768301 -0.0065768301 -4.0256704e-09 -2.3813507e-08 2.0616091e-08 -8.8795957e-09 -0.0065768301 0 2063500 -0.0065768301 -0.0065768301 -3.9922013e-09 -2.3342416e-08 2.0182853e-08 -8.8170406e-09 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-0.0065768325 -2.924174e-09 -7.7194029e-09 5.738983e-09 -6.7921022e-09 -0.0065768325 0 2072700 -0.0065768326 -0.0065768326 -2.9187023e-09 -7.6700285e-09 5.6942127e-09 -6.7802911e-09 -0.0065768326 0 2072800 -0.0065768326 -0.0065768326 -2.9132617e-09 -7.6215416e-09 5.6502961e-09 -6.7685395e-09 -0.0065768326 0 2072900 -0.0065768326 -0.0065768326 -2.9078677e-09 -7.5739301e-09 5.6071969e-09 -6.7568699e-09 -0.0065768326 0 2072903 -0.0065768326 -0.0065768326 -2.9077045e-09 -7.572517e-09 5.6059145e-09 -6.7565112e-09 -0.0065768326 0 Loop time of 43.0475 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657682977737 -0.00657683260498 -0.00657683260521 Force two-norm initial, final = 4.00711e-06 4.87302e-07 Force max component initial, final = 2.74731e-06 7.28652e-08 Final line search alpha, max atom move = 1 7.28652e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.618 | 38.618 | 38.618 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0101 | 1.0101 | 1.0101 | 0.0 | 2.35 Output | 0.0032055 | 0.0032055 | 0.0032055 | 0.0 | 0.01 Modify | 0.072198 | 0.072198 | 0.072198 | 0.0 | 0.17 Other | | 3.344 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072903 -0.0065768812 -0.0065768812 -6.3493413e-05 0.0010387626 -0.0010403776 -0.00018886526 -0.0065768812 0 2073000 -0.0065768813 -0.0065768813 -2.9462068e-09 3.5117998e-06 -3.4300526e-06 -9.0585873e-08 -0.0065768813 0 2073100 -0.0065768814 -0.0065768814 -3.2353428e-09 6.67852e-10 -2.7240782e-09 -7.6498022e-09 -0.0065768814 0 2073200 -0.0065768814 -0.0065768814 -3.2195549e-09 -8.926889e-09 6.8310342e-09 -7.5628098e-09 -0.0065768814 0 2073300 -0.0065768814 -0.0065768814 -3.2033861e-09 -8.7974077e-09 6.7152619e-09 -7.5280126e-09 -0.0065768814 0 2073400 -0.0065768814 -0.0065768814 -3.1878205e-09 -8.645273e-09 6.5763804e-09 -7.4945688e-09 -0.0065768814 0 2073500 -0.0065768815 -0.0065768815 -3.1728216e-09 -8.4975005e-09 6.4413758e-09 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Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.29 | 38.29 | 38.29 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1639 | 1.1639 | 1.1639 | 0.0 | 2.72 Output | 0.0031607 | 0.0031607 | 0.0031607 | 0.0 | 0.01 Modify | 0.072078 | 0.072078 | 0.072078 | 0.0 | 0.17 Other | | 3.3 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082903 -0.0065768991 -0.0065768991 -2.0165412e-05 0.0010366477 -0.0010371525 -5.9991437e-05 -0.0065768991 0 2083000 -0.0065768992 -0.0065768992 -2.3979853e-09 3.4807084e-06 -3.443998e-06 -4.390435e-08 -0.0065768992 0 2083100 -0.0065768992 -0.0065768992 -2.6149051e-09 8.9827892e-09 -1.0515087e-08 -6.3124175e-09 -0.0065768992 0 2083200 -0.0065768992 -0.0065768992 -2.6101674e-09 -7.0360921e-10 -8.817562e-10 -6.2451368e-09 -0.0065768992 0 2083300 -0.0065768993 -0.0065768993 -2.6048398e-09 -7.29555e-10 -8.5251937e-10 -6.2324449e-09 -0.0065768993 0 2083400 -0.0065768993 -0.0065768993 -2.5995954e-09 -7.2849457e-10 -8.5020403e-10 -6.2200876e-09 -0.0065768993 0 2083500 -0.0065768993 -0.0065768993 -2.594416e-09 -7.2738413e-10 -8.479995e-10 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-0.0065769006 -2.3499425e-09 -6.787213e-10 -7.5308109e-10 -5.618025e-09 -0.0065769006 0 2089900 -0.0065769006 -0.0065769006 -2.3467221e-09 -6.7808247e-10 -7.5193917e-10 -5.6101447e-09 -0.0065769006 0 2090000 -0.0065769006 -0.0065769006 -2.3435133e-09 -6.7745052e-10 -7.5079779e-10 -5.6022917e-09 -0.0065769006 0 2090100 -0.0065769007 -0.0065769007 -2.3403176e-09 -6.768193e-10 -7.4967128e-10 -5.5944622e-09 -0.0065769007 0 2090200 -0.0065769007 -0.0065769007 -2.3371272e-09 -6.7618303e-10 -7.4853588e-10 -5.5866628e-09 -0.0065769007 0 2090300 -0.0065769007 -0.0065769007 -2.3339534e-09 -6.7555423e-10 -7.4741798e-10 -5.5788879e-09 -0.0065769007 0 2090400 -0.0065769007 -0.0065769007 -2.3307887e-09 -6.7492532e-10 -7.4630026e-10 -5.5711405e-09 -0.0065769007 0 2090500 -0.0065769007 -0.0065769007 -2.3276361e-09 -6.7429597e-10 -7.4519108e-10 -5.5634212e-09 -0.0065769007 0 2090600 -0.0065769008 -0.0065769008 -2.3244973e-09 -6.7367226e-10 -7.4408888e-10 -5.5557306e-09 -0.0065769008 0 2090700 -0.0065769008 -0.0065769008 -2.3213652e-09 -6.7304638e-10 -7.4298684e-10 -5.5480623e-09 -0.0065769008 0 2090800 -0.0065769008 -0.0065769008 -2.3182494e-09 -6.7242558e-10 -7.4189845e-10 -5.5404243e-09 -0.0065769008 0 2090900 -0.0065769008 -0.0065769008 -2.3151333e-09 -6.7179735e-10 -7.4080303e-10 -5.5327994e-09 -0.0065769008 0 2091000 -0.0065769008 -0.0065769008 -2.3120346e-09 -6.7117612e-10 -7.3972036e-10 -5.5252075e-09 -0.0065769008 0 2091100 -0.0065769008 -0.0065769008 -2.3089479e-09 -6.7055685e-10 -7.3864534e-10 -5.5176414e-09 -0.0065769008 0 2091200 -0.0065769009 -0.0065769009 -2.3058657e-09 -6.6993414e-10 -7.3756819e-10 -5.5100947e-09 -0.0065769009 0 2091300 -0.0065769009 -0.0065769009 -2.3027992e-09 -6.6932056e-10 -7.3649829e-10 -5.5025788e-09 -0.0065769009 0 2091400 -0.0065769009 -0.0065769009 -2.2997427e-09 -6.6870629e-10 -7.354341e-10 -5.4950877e-09 -0.0065769009 0 2091500 -0.0065769009 -0.0065769009 -2.2966964e-09 -6.6809572e-10 -7.3437846e-10 -5.487615e-09 -0.0065769009 0 2091600 -0.0065769009 -0.0065769009 -2.2936578e-09 -6.6748227e-10 -7.3332212e-10 -5.480169e-09 -0.0065769009 0 2091700 -0.006576901 -0.006576901 -2.2906296e-09 -6.6687387e-10 -7.3226869e-10 -5.4727462e-09 -0.006576901 0 2091800 -0.006576901 -0.006576901 -2.2876077e-09 -6.6625903e-10 -7.3122492e-10 -5.4653391e-09 -0.006576901 0 2091900 -0.006576901 -0.006576901 -2.2845945e-09 -6.6564092e-10 -7.3017841e-10 -5.4579642e-09 -0.006576901 0 2092000 -0.006576901 -0.006576901 -2.2815938e-09 -6.6503583e-10 -7.2914055e-10 -5.450605e-09 -0.006576901 0 2092100 -0.006576901 -0.006576901 -2.2786054e-09 -6.6443237e-10 -7.2811004e-10 -5.4432738e-09 -0.006576901 0 2092200 -0.0065769011 -0.0065769011 -2.2756233e-09 -6.6382528e-10 -7.2708123e-10 -5.4359633e-09 -0.0065769011 0 2092300 -0.0065769011 -0.0065769011 -2.2726499e-09 -6.6322062e-10 -7.2605703e-10 -5.4286721e-09 -0.0065769011 0 2092400 -0.0065769011 -0.0065769011 -2.2696812e-09 -6.6260833e-10 -7.2503319e-10 -5.421402e-09 -0.0065769011 0 2092500 -0.0065769011 -0.0065769011 -2.2667281e-09 -6.6200902e-10 -7.2401427e-10 -5.4141611e-09 -0.0065769011 0 2092600 -0.0065769011 -0.0065769011 -2.2637865e-09 -6.6141153e-10 -7.2300716e-10 -5.4069409e-09 -0.0065769011 0 2092700 -0.0065769012 -0.0065769012 -2.2608444e-09 -6.6080604e-10 -7.2199682e-10 -5.3997302e-09 -0.0065769012 0 2092800 -0.0065769012 -0.0065769012 -2.2579147e-09 -6.6020542e-10 -7.2098856e-10 -5.3925502e-09 -0.0065769012 0 2092900 -0.0065769012 -0.0065769012 -2.2549929e-09 -6.5960272e-10 -7.1998707e-10 -5.3853889e-09 -0.0065769012 0 2092903 -0.0065769012 -0.0065769012 -2.2549072e-09 -6.5958712e-10 -7.1995495e-10 -5.3851796e-09 -0.0065769012 0 Loop time of 42.8487 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065768990513 -0.00657690118841 -0.0065769011886 Force two-norm initial, final = 3.8988e-06 4.31797e-07 Force max component initial, final = 2.73544e-06 6.28432e-08 Final line search alpha, max atom move = 1 6.28432e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1733 | 1.1733 | 1.1733 | 0.0 | 2.74 Output | 0.0032446 | 0.0032446 | 0.0032446 | 0.0 | 0.01 Modify | 0.063973 | 0.063973 | 0.063973 | 0.0 | 0.15 Other | | 3.14 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 2:30:49 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (6.44497 3.72101 176.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5933 7.44202 9.11457 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.006500596 -0.006500596 0.09009291 -0.020243385 -0.020243385 0.3107655 -0.006500596 0 100 -0.0065098708 -0.0065098708 -0.00039855768 0.00042113194 0.00042113194 -0.0020379369 -0.0065098708 0 200 -0.0065143137 -0.0065143137 -0.00032695813 0.00039570636 0.00039570636 -0.0017722871 -0.0065143137 0 300 -0.0065180054 -0.0065180054 -0.00026921571 0.00034893259 0.00034893259 -0.0015055123 -0.0065180054 0 400 -0.0065211006 -0.0065211006 -0.00022332738 0.0003097434 0.0003097434 -0.0012894689 -0.0065211006 0 500 -0.0065237168 -0.0065237168 -0.00018648863 0.00027659208 0.00027659208 -0.0011126501 -0.0065237168 0 600 -0.0065259443 -0.0065259443 -0.00015665235 0.00024830035 0.00024830035 -0.00096655776 -0.0065259443 0 700 -0.0065278535 -0.0065278535 -0.00013229928 0.00022396365 0.00022396365 -0.00084482515 -0.0065278535 0 800 -0.0065295002 -0.0065295002 -0.00011228503 0.00020287868 0.00020287868 -0.00074261243 -0.0065295002 0 900 -0.0065309286 -0.0065309286 -9.5736036e-05 0.00018449219 0.00018449219 -0.00065619249 -0.0065309286 0 1000 -0.0065321743 -0.0065321743 -8.1977582e-05 0.00016836427 0.00016836427 -0.00058266129 -0.0065321743 0 1100 -0.0065332664 -0.0065332664 -7.0482924e-05 0.00015414159 0.00015414159 -0.00051973196 -0.0065332664 0 1200 -0.0065342283 -0.0065342283 -6.0836906e-05 0.00014153775 0.00014153775 -0.00046558622 -0.0065342283 0 1300 -0.0065350795 -0.0065350795 -5.2709486e-05 0.0001303186 0.0001303186 -0.00041876566 -0.0065350795 0 1400 -0.0065358361 -0.0065358361 -4.5836233e-05 0.00012029116 0.00012029116 -0.00037809101 -0.0065358361 0 1500 -0.0065365116 -0.0065365116 -4.0003782e-05 0.00011129518 0.00011129518 -0.00034260171 -0.0065365116 0 1600 -0.006537117 -0.006537117 -3.5038866e-05 0.00010319671 0.00010319671 -0.00031151001 -0.006537117 0 1700 -0.0065376619 -0.0065376619 -3.0799958e-05 9.5882965e-05 9.5882965e-05 -0.0002841658 -0.0065376619 0 1800 -0.0065381542 -0.0065381542 -2.7170838e-05 8.9258482e-05 8.9258482e-05 -0.00026002948 -0.0065381542 0 1900 -0.0065386006 -0.0065386006 -2.4055607e-05 8.3241939e-05 8.3241939e-05 -0.0002386507 -0.0065386006 0 2000 -0.006539007 -0.006539007 -2.1374778e-05 7.7763713e-05 7.7763713e-05 -0.00021965176 -0.006539007 0 2100 -0.0065393781 -0.0065393781 -1.9062204e-05 7.2763883e-05 7.2763883e-05 -0.00020271438 -0.0065393781 0 2200 -0.0065397182 -0.0065397182 -1.7062628e-05 6.8190638e-05 6.8190638e-05 -0.00018756916 -0.0065397182 0 2300 -0.0065400309 -0.0065400309 -1.5329733e-05 6.3998979e-05 6.3998979e-05 -0.00017398716 -0.0065400309 0 2400 -0.0065403194 -0.0065403194 -1.3824577e-05 6.0149655e-05 6.0149655e-05 -0.00016177304 -0.0065403194 0 2500 -0.0065405864 -0.0065405864 -1.2514315e-05 5.6608297e-05 5.6608297e-05 -0.00015075954 -0.0065405864 0 2600 -0.0065408341 -0.0065408341 -1.1371178e-05 5.3344698e-05 5.3344698e-05 -0.00014080293 -0.0065408341 0 2700 -0.0065410647 -0.0065410647 -1.0371623e-05 5.0332215e-05 5.0332215e-05 -0.0001317793 -0.0065410647 0 2800 -0.0065412799 -0.0065412799 -9.4956494e-06 4.7547272e-05 4.7547272e-05 -0.00012358149 -0.0065412799 0 2895 -0.0065414696 -0.0065414696 -8.7696604e-06 4.5118165e-05 4.5118165e-05 -0.00011654531 -0.0065414696 0 Loop time of 12.2783 on 1 procs for 2895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00650059603883 -0.00654146955531 -0.00654146955531 Force two-norm initial, final = 0.000866242 4.42324e-05 Force max component initial, final = 0.000819685 1.89185e-05 Final line search alpha, max atom move = 0.5 9.45925e-06 Iterations, force evaluations = 2895 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 90.90 Neigh | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Comm | 0.20359 | 0.20359 | 0.20359 | 0.0 | 1.66 Output | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.17 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8918 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895 -0.0065670843 -0.0065670843 -0.036073183 0.008152284 0.0052459836 -0.12161782 -0.0065670843 0 2900 -0.0065674641 -0.0065674641 -0.017943932 0.012593524 0.010388596 -0.076813916 -0.0065674641 0 3000 -0.0065681392 -0.0065681392 -5.101661e-05 4.3983495e-06 -5.7488268e-06 -0.00015169935 -0.0065681392 0 3100 -0.0065685178 -0.0065685178 -4.842027e-05 -1.3292409e-05 -1.6169609e-05 -0.00011579879 -0.0065685178 0 3200 -0.0065688757 -0.0065688757 -4.5835406e-05 -1.2498251e-05 -1.5327083e-05 -0.00010968088 -0.0065688757 0 3300 -0.0065692143 -0.0065692143 -4.3412059e-05 -1.174363e-05 -1.4543781e-05 -0.00010394877 -0.0065692143 0 3400 -0.0065695348 -0.0065695348 -4.1138275e-05 -1.1041764e-05 -1.3812006e-05 -9.8561054e-05 -0.0065695348 0 3500 -0.0065698384 -0.0065698384 -3.9003062e-05 -1.0388353e-05 -1.3127475e-05 -9.3493358e-05 -0.0065698384 0 3600 -0.0065701261 -0.0065701261 -3.699638e-05 -9.7794727e-06 -1.2486338e-05 -8.8723328e-05 -0.0065701261 0 3700 -0.006570399 -0.006570399 -3.5109042e-05 -9.2115691e-06 -1.1885113e-05 -8.4230445e-05 -0.006570399 0 3800 -0.0065706578 -0.0065706578 -3.333264e-05 -8.6814164e-06 -1.1320643e-05 -7.9995859e-05 -0.0065706578 0 3900 -0.0065709035 -0.0065709035 -3.1659459e-05 -8.1860848e-06 -1.0790066e-05 -7.6002226e-05 -0.0065709035 0 4000 -0.0065711368 -0.0065711368 -3.0082422e-05 -7.7229095e-06 -1.029078e-05 -7.2233575e-05 -0.0065711368 0 4100 -0.0065713585 -0.0065713585 -2.8595023e-05 -7.2894642e-06 -9.8204233e-06 -6.8675182e-05 -0.0065713585 0 4200 -0.0065715692 -0.0065715692 -2.7191279e-05 -6.8835367e-06 -9.3768425e-06 -6.5313457e-05 -0.0065715692 0 4300 -0.0065717695 -0.0065717695 -2.5865677e-05 -6.503108e-06 -8.9580777e-06 -6.2135845e-05 -0.0065717695 0 4400 -0.0065719601 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3.311008e-08 -2.2481091e-09 -0.006576284 0 102600 -0.006576284 -0.006576284 -6.2898121e-10 -3.2706421e-08 3.3062632e-08 -2.2431546e-09 -0.006576284 0 102700 -0.006576284 -0.006576284 -6.2740363e-10 -3.2659297e-08 3.3015315e-08 -2.238229e-09 -0.006576284 0 102800 -0.006576284 -0.006576284 -6.2583803e-10 -3.261233e-08 3.2968128e-08 -2.2333116e-09 -0.006576284 0 102895 -0.006576284 -0.006576284 -6.2435691e-10 -3.2567832e-08 3.2923426e-08 -2.2286648e-09 -0.006576284 0 Loop time of 440.793 on 1 procs for 100000 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656708425404 -0.00657628401986 -0.00657628401992 Force two-norm initial, final = 0.000328751 2.45662e-07 Force max component initial, final = 0.000321766 6.42655e-08 Final line search alpha, max atom move = 1 6.42655e-08 Iterations, force evaluations = 100000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.39 | 396.39 | 396.39 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.333 | 11.333 | 11.333 | 0.0 | 2.57 Output | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 32.93 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102895 -0.0065646077 -0.0065646077 0.015338781 -0.038002627 0.036735935 0.047283033 -0.0065646077 0 102900 -0.0065647393 -0.0065647393 0.0073148308 -0.0311175 0.024187893 0.0288741 -0.0065647393 0 103000 -0.0065649468 -0.0065649468 -6.1988937e-06 -3.2135338e-05 3.8678459e-05 -2.5139802e-05 -0.0065649468 0 103100 -0.0065650203 -0.0065650203 -5.9206231e-06 4.5395023e-05 -3.6480028e-05 -2.6676864e-05 -0.0065650203 0 103200 -0.006565089 -0.006565089 -5.4581456e-06 4.3950058e-05 -3.5215066e-05 -2.5109429e-05 -0.006565089 0 103300 -0.0065651533 -0.0065651533 -5.0318135e-06 4.2356277e-05 -3.3783645e-05 -2.3668073e-05 -0.0065651533 0 103400 -0.0065652135 -0.0065652135 -4.6392183e-06 4.0831875e-05 -3.2424778e-05 -2.2324752e-05 -0.0065652135 0 103500 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-4.6141949e-09 3.7319951e-06 -2.6791398e-06 -1.0666979e-06 -0.0065663108 0 112700 -0.0065663128 -0.0065663128 -4.5265575e-09 3.6682025e-06 -2.6332503e-06 -1.0485319e-06 -0.0065663128 0 112800 -0.0065663148 -0.0065663148 -4.4532408e-09 3.6060377e-06 -2.5885408e-06 -1.0308566e-06 -0.0065663148 0 112895 -0.0065663166 -0.0065663166 -4.3956161e-09 3.5484425e-06 -2.5471255e-06 -1.0145038e-06 -0.0065663166 0 Loop time of 43.1777 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656460765512 -0.0065663165943 -0.00656631661339 Force two-norm initial, final = 0.00018941 4.36895e-06 Force max component initial, final = 0.000124712 1.15301e-06 Final line search alpha, max atom move = 1 1.15301e-06 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.36 | 38.36 | 38.36 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2289 | 1.2289 | 1.2289 | 0.0 | 2.85 Output | 0.019593 | 0.019593 | 0.019593 | 0.0 | 0.05 Modify | 0.05111 | 0.05111 | 0.05111 | 0.0 | 0.12 Other | | 3.518 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112895 -0.0065663034 -0.0065663034 1.8586617e-05 -2.2751387e-05 2.4458906e-05 5.4052331e-05 -0.0065663034 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112895 -0.0065663034 -0.0065663034 1.8586617e-05 -2.2751387e-05 2.4458906e-05 5.4052331e-05 -0.0065663034 0 112900 -0.0065663035 -0.0065663035 9.0257585e-06 -1.9538658e-05 1.3861329e-05 3.2754605e-05 -0.0065663035 0 113000 -0.0065663054 -0.0065663054 3.7475139e-09 3.4938589e-06 -2.4839655e-06 -9.986509e-07 -0.0065663054 0 113100 -0.0065663073 -0.0065663073 3.6964645e-09 3.4930911e-06 -2.4922064e-06 -9.8979532e-07 -0.0065663073 0 113200 -0.0065663091 -0.0065663091 3.5776761e-09 3.4352999e-06 -2.4509821e-06 -9.7358473e-07 -0.0065663091 0 113300 -0.006566311 -0.006566311 3.453434e-09 3.3788025e-06 -2.4106361e-06 -9.5780611e-07 -0.006566311 0 113400 -0.0065663127 -0.0065663127 3.3248108e-09 3.3237109e-06 -2.3712997e-06 -9.4243677e-07 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-0.0065664107 -2.6804479e-09 1.141555e-06 -8.1527383e-07 -3.3432256e-07 -0.0065664107 0 122700 -0.0065664114 -0.0065664114 -2.6840523e-09 1.1321311e-06 -8.085498e-07 -3.3163344e-07 -0.0065664114 0 122800 -0.006566412 -0.006566412 -2.6871977e-09 1.1228382e-06 -8.019192e-07 -3.2898064e-07 -0.006566412 0 122895 -0.0065664126 -0.0065664126 -2.6897973e-09 1.1141292e-06 -7.9570503e-07 -3.2649354e-07 -0.0065664126 0 Loop time of 43.3633 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656630340412 -0.00656641261307 -0.00656641261951 Force two-norm initial, final = 4.39111e-06 2.53687e-06 Force max component initial, final = 1.15267e-06 5.89111e-07 Final line search alpha, max atom move = 1 5.89111e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.922 | 38.922 | 38.922 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0358 | 1.0358 | 1.0358 | 0.0 | 2.39 Output | 0.023582 | 0.023582 | 0.023582 | 0.0 | 0.05 Modify | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.11 Other | | 3.334 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 122895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122895 -0.0065664185 -0.0065664185 -8.3321261e-06 1.2900104e-05 -1.2880983e-05 -2.50155e-05 -0.0065664185 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122895 -0.0065664185 -0.0065664185 -8.3321261e-06 1.2900104e-05 -1.2880983e-05 -2.50155e-05 -0.0065664185 0 122900 -0.0065664185 -0.0065664185 -4.0472453e-06 1.1462842e-05 -8.1344106e-06 -1.5470167e-05 -0.0065664185 0 123000 -0.0065664192 -0.0065664192 -4.0084004e-09 1.1075071e-06 -7.9581944e-07 -3.2371286e-07 -0.0065664192 0 123100 -0.0065664198 -0.0065664198 -3.9972109e-09 1.0729683e-06 -7.6725429e-07 -3.1770559e-07 -0.0065664198 0 123200 -0.0065664204 -0.0065664204 -3.959044e-09 1.0647693e-06 -7.6135686e-07 -3.1528954e-07 -0.0065664204 0 123300 -0.006566421 -0.006566421 -3.9217319e-09 1.0567377e-06 -7.5560281e-07 -3.129001e-07 -0.006566421 0 123400 -0.0065664217 -0.0065664217 -3.8853323e-09 1.048802e-06 -7.4991783e-07 -3.1054017e-07 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0 132600 -0.0065664643 -0.0065664643 -2.3436054e-09 5.8950284e-07 -4.2135679e-07 -1.7517686e-07 -0.0065664643 0 132700 -0.0065664647 -0.0065664647 -2.3355868e-09 5.8642952e-07 -4.1916067e-07 -1.7427561e-07 -0.0065664647 0 132800 -0.006566465 -0.006566465 -2.3276536e-09 5.8338267e-07 -4.169835e-07 -1.7338213e-07 -0.006566465 0 132895 -0.0065664653 -0.0065664653 -2.3201945e-09 5.8051239e-07 -4.1493252e-07 -1.7254046e-07 -0.0065664653 0 Loop time of 43.1666 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656641849172 -0.00656646533682 -0.00656646534028 Force two-norm initial, final = 2.53364e-06 1.86114e-06 Force max component initial, final = 5.89279e-07 3.95299e-07 Final line search alpha, max atom move = 1 3.95299e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.268 | 38.268 | 38.268 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95526 | 0.95526 | 0.95526 | 0.0 | 2.21 Output | 0.080774 | 0.080774 | 0.080774 | 0.0 | 0.19 Modify | 0.071544 | 0.071544 | 0.071544 | 0.0 | 0.17 Other | | 3.791 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 132895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132895 -0.0065664623 -0.0065664623 4.2875398e-06 -5.4608219e-06 5.7769812e-06 1.254646e-05 -0.0065664623 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132895 -0.0065664623 -0.0065664623 4.2875398e-06 -5.4608219e-06 5.7769812e-06 1.254646e-05 -0.0065664623 0 132900 -0.0065664623 -0.0065664623 2.0806898e-06 -4.7288769e-06 3.3407936e-06 7.6301528e-06 -0.0065664623 0 133000 -0.0065664627 -0.0065664627 -1.6263151e-09 5.7558496e-07 -4.0904009e-07 -1.7142381e-07 -0.0065664627 0 133100 -0.006566463 -0.006566463 -1.6259081e-09 5.8576798e-07 -4.182866e-07 -1.7235911e-07 -0.006566463 0 133200 -0.0065664634 -0.0065664634 -1.6392031e-09 5.8253033e-07 -4.1599709e-07 -1.7145085e-07 -0.0065664634 0 133300 -0.0065664637 -0.0065664637 -1.6519396e-09 5.7929228e-07 -4.136951e-07 -1.7055301e-07 -0.0065664637 0 133400 -0.006566464 -0.006566464 -1.6640787e-09 5.7608914e-07 -4.1141764e-07 -1.6966374e-07 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0 142600 -0.0065664896 -0.0065664896 -1.763843e-09 3.7736159e-07 -2.6979434e-07 -1.1285877e-07 -0.0065664896 0 142700 -0.0065664898 -0.0065664898 -1.7614618e-09 3.7588547e-07 -2.6874093e-07 -1.1242893e-07 -0.0065664898 0 142800 -0.00656649 -0.00656649 -1.7590684e-09 3.7441925e-07 -2.6769456e-07 -1.1200189e-07 -0.00656649 0 142895 -0.0065664902 -0.0065664902 -1.7567912e-09 3.7303541e-07 -2.6670698e-07 -1.115988e-07 -0.0065664902 0 Loop time of 43.3116 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656646231874 -0.00656649022734 -0.0065664902296 Force two-norm initial, final = 1.86325e-06 1.50337e-06 Force max component initial, final = 3.95299e-07 2.99436e-07 Final line search alpha, max atom move = 1 2.99436e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1194 | 1.1194 | 1.1194 | 0.0 | 2.58 Output | 0.036373 | 0.036373 | 0.036373 | 0.0 | 0.08 Modify | 0.03086 | 0.03086 | 0.03086 | 0.0 | 0.07 Other | | 3.42 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142895 -0.0065664917 -0.0065664917 -2.0887084e-06 3.312284e-06 -3.278023e-06 -6.3003863e-06 -0.0065664917 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142895 -0.0065664917 -0.0065664917 -2.0887084e-06 3.312284e-06 -3.278023e-06 -6.3003863e-06 -0.0065664917 0 142900 -0.0065664917 -0.0065664917 -1.0151165e-06 2.9561347e-06 -2.0930299e-06 -3.9084543e-06 -0.0065664917 0 143000 -0.0065664919 -0.0065664919 -2.110769e-09 3.724142e-07 -2.67444e-07 -1.1130251e-07 -0.0065664919 0 143100 -0.0065664922 -0.0065664922 -2.1046608e-09 3.6457455e-07 -2.6088863e-07 -1.0999991e-07 -0.0065664922 0 143200 -0.0065664924 -0.0065664924 -2.0919093e-09 3.6328732e-07 -2.5995833e-07 -1.0960472e-07 -0.0065664924 0 143300 -0.0065664926 -0.0065664926 -2.0794553e-09 3.6202195e-07 -2.5904956e-07 -1.0921076e-07 -0.0065664926 0 143400 -0.0065664928 -0.0065664928 -2.0673211e-09 3.6076105e-07 -2.5814416e-07 -1.0881885e-07 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152600 -0.0065665104 -0.0065665104 -1.571214e-09 2.6615846e-07 -1.9044951e-07 -8.0422588e-08 -0.0065665104 0 152700 -0.0065665105 -0.0065665105 -1.5686191e-09 2.6534787e-07 -1.8987046e-07 -8.018327e-08 -0.0065665105 0 152800 -0.0065665107 -0.0065665107 -1.5660539e-09 2.6454127e-07 -1.8929427e-07 -7.9945162e-08 -0.0065665107 0 152895 -0.0065665108 -0.0065665108 -1.5636281e-09 2.637787e-07 -1.8874953e-07 -7.9720055e-08 -0.0065665108 0 Loop time of 43.2339 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656649169677 -0.00656651084139 -0.00656651084302 Force two-norm initial, final = 1.50286e-06 1.27677e-06 Force max component initial, final = 2.99436e-07 2.34681e-07 Final line search alpha, max atom move = 1 2.34681e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.997 | 38.997 | 38.997 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8503 | 0.8503 | 0.8503 | 0.0 | 1.97 Output | 0.0033078 | 0.0033078 | 0.0033078 | 0.0 | 0.01 Modify | 0.067587 | 0.067587 | 0.067587 | 0.0 | 0.16 Other | | 3.316 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152895 -0.0065665101 -0.0065665101 1.0478009e-06 -1.2119064e-06 1.3228143e-06 3.0324949e-06 -0.0065665101 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152895 -0.0065665101 -0.0065665101 1.0478009e-06 -1.2119064e-06 1.3228143e-06 3.0324949e-06 -0.0065665101 0 152900 -0.0065665101 -0.0065665101 5.0797137e-07 -1.0335268e-06 7.27682e-07 1.8297589e-06 -0.0065665101 0 153000 -0.0065665103 -0.0065665103 -1.383986e-09 2.6246274e-07 -1.8722952e-07 -7.9385177e-08 -0.0065665103 0 153100 -0.0065665104 -0.0065665104 -1.3833111e-09 2.6488393e-07 -1.8943683e-07 -7.9597037e-08 -0.0065665104 0 153200 -0.0065665106 -0.0065665106 -1.386001e-09 2.6402347e-07 -1.8882803e-07 -7.9353437e-08 -0.0065665106 0 153300 -0.0065665108 -0.0065665108 -1.3885554e-09 2.631606e-07 -1.8821453e-07 -7.9111729e-08 -0.0065665108 0 153400 -0.0065665109 -0.0065665109 -1.3909691e-09 2.6230398e-07 -1.8760541e-07 -7.8871473e-08 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-0.006566524 -0.006566524 -1.3611417e-09 2.0176395e-07 -1.4445154e-07 -6.1395836e-08 -0.006566524 0 162700 -0.0065665241 -0.0065665241 -1.3598861e-09 2.0124793e-07 -1.4408319e-07 -6.1244398e-08 -0.0065665241 0 162800 -0.0065665243 -0.0065665243 -1.3586261e-09 2.0073421e-07 -1.4371648e-07 -6.1093606e-08 -0.0065665243 0 162895 -0.0065665244 -0.0065665244 -1.3574356e-09 2.0024827e-07 -1.4336961e-07 -6.0950971e-08 -0.0065665244 0 Loop time of 43.1982 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656651010569 -0.0065665243882 -0.00656652438945 Force two-norm initial, final = 1.27708e-06 1.12007e-06 Force max component initial, final = 2.34681e-07 1.98371e-07 Final line search alpha, max atom move = 1 1.98371e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1601 | 1.1601 | 1.1601 | 0.0 | 2.69 Output | 0.0032306 | 0.0032306 | 0.0032306 | 0.0 | 0.01 Modify | 0.051182 | 0.051182 | 0.051182 | 0.0 | 0.12 Other | | 3.515 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162895 -0.0065665248 -0.0065665248 -5.2155591e-07 9.3157028e-07 -8.9233142e-07 -1.6039066e-06 -0.0065665248 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162895 -0.0065665248 -0.0065665248 -5.2155591e-07 9.3157028e-07 -8.9233142e-07 -1.6039066e-06 -0.0065665248 0 162900 -0.0065665248 -0.0065665248 -2.5394858e-07 8.4316802e-07 -5.9737122e-07 -1.0076425e-06 -0.0065665248 0 163000 -0.0065665249 -0.0065665249 -1.4471508e-09 1.9995122e-07 -1.434504e-07 -6.0842274e-08 -0.0065665249 0 163100 -0.006566525 -0.006566525 -1.4449677e-09 1.9785009e-07 -1.4171352e-07 -6.0471477e-08 -0.006566525 0 163200 -0.0065665251 -0.0065665251 -1.4411339e-09 1.9737961e-07 -1.4137478e-07 -6.0328226e-08 -0.0065665251 0 163300 -0.0065665253 -0.0065665253 -1.4373638e-09 1.9691448e-07 -1.4104131e-07 -6.0185255e-08 -0.0065665253 0 163400 -0.0065665254 -0.0065665254 -1.4336743e-09 1.9645036e-07 -1.4070863e-07 -6.0042755e-08 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-0.0065665337 0 170800 -0.0065665338 -0.0065665338 -1.2690412e-09 1.656845e-07 -1.1869886e-07 -5.0792765e-08 -0.0065665338 0 170900 -0.0065665339 -0.0065665339 -1.267503e-09 1.6531937e-07 -1.1843787e-07 -5.068401e-08 -0.0065665339 0 171000 -0.006566534 -0.006566534 -1.2659815e-09 1.6495551e-07 -1.1817781e-07 -5.0575651e-08 -0.006566534 0 171100 -0.0065665341 -0.0065665341 -1.2644696e-09 1.6459293e-07 -1.1791866e-07 -5.0467676e-08 -0.0065665341 0 171200 -0.0065665342 -0.0065665342 -1.2629571e-09 1.6423165e-07 -1.1766044e-07 -5.0360081e-08 -0.0065665342 0 171300 -0.0065665344 -0.0065665344 -1.261459e-09 1.6387164e-07 -1.1740313e-07 -5.0252883e-08 -0.0065665344 0 171400 -0.0065665345 -0.0065665345 -1.2599616e-09 1.6351292e-07 -1.1714674e-07 -5.014606e-08 -0.0065665345 0 171500 -0.0065665346 -0.0065665346 -1.2584761e-09 1.6315545e-07 -1.1689125e-07 -5.0039627e-08 -0.0065665346 0 171600 -0.0065665347 -0.0065665347 -1.2569928e-09 1.6279925e-07 -1.1663666e-07 -4.9933572e-08 -0.0065665347 0 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-0.0065665357 -0.0065665357 -1.2425381e-09 1.5930573e-07 -1.1413984e-07 -4.8893513e-08 -0.0065665357 0 172700 -0.0065665358 -0.0065665358 -1.2411239e-09 1.5896313e-07 -1.1389498e-07 -4.879152e-08 -0.0065665358 0 172800 -0.0065665359 -0.0065665359 -1.2397063e-09 1.5862174e-07 -1.1365097e-07 -4.8689881e-08 -0.0065665359 0 172895 -0.006566536 -0.006566536 -1.2383773e-09 1.5829852e-07 -1.1341998e-07 -4.859367e-08 -0.006566536 0 Loop time of 43.3333 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656652475468 -0.0065665359828 -0.0065665359838 Force two-norm initial, final = 1.11996e-06 1.0036e-06 Force max component initial, final = 1.98371e-07 1.71516e-07 Final line search alpha, max atom move = 1 1.71516e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.119 | 39.119 | 39.119 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2753 | 1.2753 | 1.2753 | 0.0 | 2.94 Output | 0.0032187 | 0.0032187 | 0.0032187 | 0.0 | 0.01 Modify | 0.051111 | 0.051111 | 0.051111 | 0.0 | 0.12 Other | | 2.885 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172895 -0.0065665358 -0.0065665358 2.5883469e-07 -2.0708596e-07 2.6073065e-07 7.2285937e-07 -0.0065665358 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172895 -0.0065665358 -0.0065665358 2.5883469e-07 -2.0708596e-07 2.6073065e-07 7.2285937e-07 -0.0065665358 0 172900 -0.0065665358 -0.0065665358 1.2504356e-07 -1.6298825e-07 1.1336022e-07 4.247587e-07 -0.0065665358 0 173000 -0.0065665359 -0.0065665359 -1.1925978e-09 1.5781889e-07 -1.1293452e-07 -4.8462164e-08 -0.0065665359 0 173100 -0.006566536 -0.006566536 -1.191652e-09 1.5827776e-07 -1.133799e-07 -4.8472822e-08 -0.006566536 0 173200 -0.0065665361 -0.0065665361 -1.1915413e-09 1.5792416e-07 -1.1312863e-07 -4.8370151e-08 -0.0065665361 0 173300 -0.0065665362 -0.0065665362 -1.1913925e-09 1.5757016e-07 -1.1287633e-07 -4.8268009e-08 -0.0065665362 0 173400 -0.0065665363 -0.0065665363 -1.1912145e-09 1.5721792e-07 -1.1262528e-07 -4.8166286e-08 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-1.1684557e-09 1.4524684e-07 -1.0408421e-07 -4.4667996e-08 -0.0065665399 0 177200 -0.00656654 -0.00656654 -1.1675694e-09 1.449482e-07 -1.0387098e-07 -4.4579929e-08 -0.00656654 0 177300 -0.0065665401 -0.0065665401 -1.1666613e-09 1.4465072e-07 -1.0365855e-07 -4.4492161e-08 -0.0065665401 0 177400 -0.0065665401 -0.0065665401 -1.165759e-09 1.4435438e-07 -1.0344694e-07 -4.4404719e-08 -0.0065665401 0 177500 -0.0065665402 -0.0065665402 -1.1648431e-09 1.4405918e-07 -1.0323613e-07 -4.4317579e-08 -0.0065665402 0 177600 -0.0065665403 -0.0065665403 -1.1639115e-09 1.4376511e-07 -1.0302612e-07 -4.423073e-08 -0.0065665403 0 177700 -0.0065665404 -0.0065665404 -1.1629856e-09 1.4347215e-07 -1.028169e-07 -4.4144203e-08 -0.0065665404 0 177800 -0.0065665405 -0.0065665405 -1.1620542e-09 1.4318029e-07 -1.0260848e-07 -4.405798e-08 -0.0065665405 0 177900 -0.0065665406 -0.0065665406 -1.1611082e-09 1.4288955e-07 -1.0240082e-07 -4.3972046e-08 -0.0065665406 0 178000 -0.0065665407 -0.0065665407 -1.1601597e-09 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-4.2393833e-08 -0.0065665423 0 179900 -0.0065665424 -0.0065665424 -1.1411064e-09 1.3729338e-07 -9.8403173e-08 -4.2313524e-08 -0.0065665424 0 180000 -0.0065665425 -0.0065665425 -1.1400654e-09 1.3702397e-07 -9.8210674e-08 -4.223349e-08 -0.0065665425 0 180100 -0.0065665426 -0.0065665426 -1.1390212e-09 1.3675549e-07 -9.8018841e-08 -4.2153713e-08 -0.0065665426 0 180200 -0.0065665427 -0.0065665427 -1.1379768e-09 1.3648796e-07 -9.7827683e-08 -4.2074204e-08 -0.0065665427 0 180300 -0.0065665427 -0.0065665427 -1.1369254e-09 1.3622135e-07 -9.7637185e-08 -4.1994944e-08 -0.0065665427 0 180400 -0.0065665428 -0.0065665428 -1.1358658e-09 1.3595568e-07 -9.7447329e-08 -4.1915948e-08 -0.0065665428 0 180500 -0.0065665429 -0.0065665429 -1.1348136e-09 1.3569092e-07 -9.7258148e-08 -4.1837213e-08 -0.0065665429 0 180600 -0.006566543 -0.006566543 -1.133758e-09 1.3542707e-07 -9.7069609e-08 -4.175874e-08 -0.006566543 0 180700 -0.0065665431 -0.0065665431 -1.1326999e-09 1.3516413e-07 -9.6881715e-08 -4.1680517e-08 -0.0065665431 0 180800 -0.0065665432 -0.0065665432 -1.1316301e-09 1.3490212e-07 -9.6694466e-08 -4.160254e-08 -0.0065665432 0 180900 -0.0065665433 -0.0065665433 -1.1305685e-09 1.3464097e-07 -9.6507853e-08 -4.1524822e-08 -0.0065665433 0 181000 -0.0065665434 -0.0065665434 -1.129508e-09 1.3438072e-07 -9.6321877e-08 -4.1447369e-08 -0.0065665434 0 181100 -0.0065665434 -0.0065665434 -1.1284341e-09 1.3412137e-07 -9.6136529e-08 -4.1370148e-08 -0.0065665434 0 181200 -0.0065665435 -0.0065665435 -1.1273669e-09 1.338629e-07 -9.5951813e-08 -4.1293187e-08 -0.0065665435 0 181300 -0.0065665436 -0.0065665436 -1.1262945e-09 1.336053e-07 -9.5767717e-08 -4.1216467e-08 -0.0065665436 0 181400 -0.0065665437 -0.0065665437 -1.1252217e-09 1.3334858e-07 -9.5584247e-08 -4.1140002e-08 -0.0065665437 0 181500 -0.0065665438 -0.0065665438 -1.1241479e-09 1.3309272e-07 -9.5401387e-08 -4.1063772e-08 -0.0065665438 0 181600 -0.0065665439 -0.0065665439 -1.1230767e-09 1.3283771e-07 -9.5219145e-08 -4.0987796e-08 -0.0065665439 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-0.0065665447 -0.0065665447 -1.1122446e-09 1.3033411e-07 -9.3429703e-08 -4.0241144e-08 -0.0065665447 0 182700 -0.0065665448 -0.0065665448 -1.1111604e-09 1.3008829e-07 -9.3253981e-08 -4.0167785e-08 -0.0065665448 0 182800 -0.0065665449 -0.0065665449 -1.1100571e-09 1.2984327e-07 -9.3078834e-08 -4.0094605e-08 -0.0065665449 0 182895 -0.006566545 -0.006566545 -1.1090329e-09 1.2961124e-07 -9.2912987e-08 -4.0025353e-08 -0.006566545 0 Loop time of 43.1982 on 1 procs for 10000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656653580128 -0.00656654495895 -0.00656654495978 Force two-norm initial, final = 1.00365e-06 9.1312e-07 Force max component initial, final = 1.71516e-07 1.4975e-07 Final line search alpha, max atom move = 1 1.4975e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.755 | 38.755 | 38.755 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0575 | 1.0575 | 1.0575 | 0.0 | 2.45 Output | 0.023571 | 0.023571 | 0.023571 | 0.0 | 0.05 Modify | 0.067363 | 0.067363 | 0.067363 | 0.0 | 0.16 Other | | 3.295 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182895 -0.0065665451 -0.0065665451 -1.3069857e-07 3.116186e-07 -2.7926595e-07 -4.2444836e-07 -0.0065665451 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182895 -0.0065665451 -0.0065665451 -1.3069857e-07 3.116186e-07 -2.7926595e-07 -4.2444836e-07 -0.0065665451 0 182900 -0.0065665451 -0.0065665451 -6.403325e-08 2.8964144e-07 -2.0584011e-07 -2.7590108e-07 -0.0065665451 0 183000 -0.0065665451 -0.0065665451 -1.1309716e-09 1.2941635e-07 -9.2846761e-08 -3.9962499e-08 -0.0065665451 0 183100 -0.0065665452 -0.0065665452 -1.1296501e-09 1.2877683e-07 -9.2331258e-08 -3.9834518e-08 -0.0065665452 0 183200 -0.0065665453 -0.0065665453 -1.127923e-09 1.285434e-07 -9.2163678e-08 -3.9763495e-08 -0.0065665453 0 183300 -0.0065665454 -0.0065665454 -1.1262101e-09 1.2831157e-07 -9.1997592e-08 -3.9692609e-08 -0.0065665454 0 183400 -0.0065665455 -0.0065665455 -1.1245194e-09 1.2808023e-07 -9.1831868e-08 -3.9621922e-08 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-1.0828227e-09 1.2181856e-07 -8.7348462e-08 -3.7718569e-08 -0.0065665477 0 186300 -0.0065665478 -0.0065665478 -1.0814802e-09 1.21603e-07 -8.7194168e-08 -3.7653278e-08 -0.0065665478 0 186400 -0.0065665479 -0.0065665479 -1.0801479e-09 1.2138802e-07 -8.7040293e-08 -3.758817e-08 -0.0065665479 0 186500 -0.006566548 -0.006566548 -1.0788185e-09 1.211736e-07 -8.6886808e-08 -3.7523242e-08 -0.006566548 0 186600 -0.006566548 -0.006566548 -1.0775051e-09 1.2095975e-07 -8.6733762e-08 -3.7458501e-08 -0.006566548 0 186700 -0.0065665481 -0.0065665481 -1.0761917e-09 1.2074648e-07 -8.6581111e-08 -3.739394e-08 -0.0065665481 0 186800 -0.0065665482 -0.0065665482 -1.0748874e-09 1.2053376e-07 -8.6428868e-08 -3.7329552e-08 -0.0065665482 0 186900 -0.0065665483 -0.0065665483 -1.0735933e-09 1.2032163e-07 -8.6277046e-08 -3.726536e-08 -0.0065665483 0 187000 -0.0065665484 -0.0065665484 -1.072295e-09 1.2011007e-07 -8.6125626e-08 -3.7201327e-08 -0.0065665484 0 187100 -0.0065665484 -0.0065665484 -1.0710085e-09 1.1989907e-07 -8.5974611e-08 -3.7137483e-08 -0.0065665484 0 187200 -0.0065665485 -0.0065665485 -1.069729e-09 1.1968863e-07 -8.5824008e-08 -3.7073813e-08 -0.0065665485 0 187300 -0.0065665486 -0.0065665486 -1.0684521e-09 1.1947879e-07 -8.5673823e-08 -3.701032e-08 -0.0065665486 0 187400 -0.0065665487 -0.0065665487 -1.067186e-09 1.192695e-07 -8.5524041e-08 -3.6947014e-08 -0.0065665487 0 187500 -0.0065665487 -0.0065665487 -1.0659188e-09 1.1906077e-07 -8.5374659e-08 -3.6883873e-08 -0.0065665487 0 187600 -0.0065665488 -0.0065665488 -1.064662e-09 1.1885263e-07 -8.5225696e-08 -3.6820918e-08 -0.0065665488 0 187700 -0.0065665489 -0.0065665489 -1.0634114e-09 1.1864504e-07 -8.5077131e-08 -3.675814e-08 -0.0065665489 0 187800 -0.006566549 -0.006566549 -1.0621606e-09 1.1843803e-07 -8.4928987e-08 -3.6695528e-08 -0.006566549 0 187900 -0.006566549 -0.006566549 -1.060922e-09 1.1823157e-07 -8.478124e-08 -3.66331e-08 -0.006566549 0 188000 -0.0065665491 -0.0065665491 -1.0596759e-09 1.180257e-07 -8.4633898e-08 -3.6570831e-08 -0.0065665491 0 188100 -0.0065665492 -0.0065665492 -1.0584482e-09 1.1782038e-07 -8.4486966e-08 -3.6508755e-08 -0.0065665492 0 188200 -0.0065665493 -0.0065665493 -1.0572157e-09 1.1761563e-07 -8.434043e-08 -3.6446842e-08 -0.0065665493 0 188300 -0.0065665494 -0.0065665494 -1.0559887e-09 1.1741143e-07 -8.4194295e-08 -3.6385102e-08 -0.0065665494 0 188400 -0.0065665494 -0.0065665494 -1.0547644e-09 1.1720781e-07 -8.4048579e-08 -3.632352e-08 -0.0065665494 0 188500 -0.0065665495 -0.0065665495 -1.0535498e-09 1.1700473e-07 -8.3903252e-08 -3.6262128e-08 -0.0065665495 0 188600 -0.0065665496 -0.0065665496 -1.0523431e-09 1.1680223e-07 -8.3758343e-08 -3.6200918e-08 -0.0065665496 0 188700 -0.0065665497 -0.0065665497 -1.0511176e-09 1.1660028e-07 -8.3613805e-08 -3.6139832e-08 -0.0065665497 0 188800 -0.0065665497 -0.0065665497 -1.0499145e-09 1.163989e-07 -8.346969e-08 -3.6078949e-08 -0.0065665497 0 188900 -0.0065665498 -0.0065665498 -1.048721e-09 1.1619807e-07 -8.3325976e-08 -3.6018257e-08 -0.0065665498 0 189000 -0.0065665499 -0.0065665499 -1.0475188e-09 1.159978e-07 -8.318265e-08 -3.5957702e-08 -0.0065665499 0 189100 -0.00656655 -0.00656655 -1.046322e-09 1.1579809e-07 -8.3039732e-08 -3.5897323e-08 -0.00656655 0 189200 -0.00656655 -0.00656655 -1.0451349e-09 1.1559892e-07 -8.2897205e-08 -3.583712e-08 -0.00656655 0 189300 -0.0065665501 -0.0065665501 -1.04395e-09 1.1540029e-07 -8.2755063e-08 -3.5777075e-08 -0.0065665501 0 189400 -0.0065665502 -0.0065665502 -1.0427625e-09 1.1520223e-07 -8.2613328e-08 -3.5717192e-08 -0.0065665502 0 189500 -0.0065665503 -0.0065665503 -1.0415814e-09 1.1500472e-07 -8.2471985e-08 -3.5657483e-08 -0.0065665503 0 189600 -0.0065665503 -0.0065665503 -1.0403977e-09 1.1480778e-07 -8.233104e-08 -3.5597933e-08 -0.0065665503 0 189700 -0.0065665504 -0.0065665504 -1.0392239e-09 1.1461136e-07 -8.2190476e-08 -3.5538557e-08 -0.0065665504 0 189800 -0.0065665505 -0.0065665505 -1.0380533e-09 1.1441549e-07 -8.2050308e-08 -3.5479339e-08 -0.0065665505 0 189900 -0.0065665506 -0.0065665506 -1.0368835e-09 1.1422016e-07 -8.1910521e-08 -3.5420286e-08 -0.0065665506 0 190000 -0.0065665506 -0.0065665506 -1.035716e-09 1.1402538e-07 -8.1771138e-08 -3.5361394e-08 -0.0065665506 0 190100 -0.0065665507 -0.0065665507 -1.0345515e-09 1.1383115e-07 -8.1632135e-08 -3.5302669e-08 -0.0065665507 0 190200 -0.0065665508 -0.0065665508 -1.0333844e-09 1.1363746e-07 -8.1493518e-08 -3.5244099e-08 -0.0065665508 0 190300 -0.0065665508 -0.0065665508 -1.032236e-09 1.1344429e-07 -8.1355297e-08 -3.5185703e-08 -0.0065665508 0 190400 -0.0065665509 -0.0065665509 -1.0310755e-09 1.1325167e-07 -8.1217441e-08 -3.5127456e-08 -0.0065665509 0 190500 -0.006566551 -0.006566551 -1.0299213e-09 1.1305959e-07 -8.1079983e-08 -3.5069373e-08 -0.006566551 0 190600 -0.0065665511 -0.0065665511 -1.0287681e-09 1.1286805e-07 -8.0942903e-08 -3.5011448e-08 -0.0065665511 0 190700 -0.0065665511 -0.0065665511 -1.0276196e-09 1.1267703e-07 -8.0806206e-08 -3.4953684e-08 -0.0065665511 0 190800 -0.0065665512 -0.0065665512 -1.0264751e-09 1.1248654e-07 -8.0669885e-08 -3.4896081e-08 -0.0065665512 0 190900 -0.0065665513 -0.0065665513 -1.0253271e-09 1.122966e-07 -8.0533949e-08 -3.4838628e-08 -0.0065665513 0 191000 -0.0065665514 -0.0065665514 -1.0241828e-09 1.1210717e-07 -8.0398376e-08 -3.4781346e-08 -0.0065665514 0 191100 -0.0065665514 -0.0065665514 -1.0230424e-09 1.1191828e-07 -8.0263194e-08 -3.4724213e-08 -0.0065665514 0 191200 -0.0065665515 -0.0065665515 -1.0219046e-09 1.1172991e-07 -8.0128395e-08 -3.4667232e-08 -0.0065665515 0 191300 -0.0065665516 -0.0065665516 -1.0207768e-09 1.1154205e-07 -7.9993963e-08 -3.4610417e-08 -0.0065665516 0 191400 -0.0065665517 -0.0065665517 -1.0196419e-09 1.1135472e-07 -7.9859898e-08 -3.4553751e-08 -0.0065665517 0 191500 -0.0065665517 -0.0065665517 -1.0185079e-09 1.1116792e-07 -7.9726206e-08 -3.4497237e-08 -0.0065665517 0 191600 -0.0065665518 -0.0065665518 -1.017382e-09 1.1098164e-07 -7.9592895e-08 -3.4440886e-08 -0.0065665518 0 191700 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-0.0065665525 -1.006185e-09 1.0914701e-07 -7.8279884e-08 -3.3885679e-08 -0.0065665525 0 192700 -0.0065665526 -0.0065665526 -1.0050739e-09 1.0896633e-07 -7.8150566e-08 -3.3830984e-08 -0.0065665526 0 192800 -0.0065665527 -0.0065665527 -1.0039637e-09 1.0878615e-07 -7.8021605e-08 -3.3776439e-08 -0.0065665527 0 192895 -0.0065665527 -0.0065665527 -1.0029143e-09 1.0861544e-07 -7.7899434e-08 -3.3724753e-08 -0.0065665527 0 Loop time of 43.1483 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656654505069 -0.0065665527174 -0.0065665527181 Force two-norm initial, final = 9.13098e-07 8.40093e-07 Force max component initial, final = 1.4975e-07 1.33633e-07 Final line search alpha, max atom move = 1 1.33633e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93895 | 0.93895 | 0.93895 | 0.0 | 2.18 Output | 0.023608 | 0.023608 | 0.023608 | 0.0 | 0.05 Modify | 0.030581 | 0.030581 | 0.030581 | 0.0 | 0.07 Other | | 2.923 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192895 -0.0065665527 -0.0065665527 6.3717579e-08 1.7749829e-08 1.5127484e-08 1.5827542e-07 -0.0065665527 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192895 -0.0065665527 -0.0065665527 6.3717579e-08 1.7749829e-08 1.5127484e-08 1.5827542e-07 -0.0065665527 0 192900 -0.0065665527 -0.0065665527 3.0422839e-08 2.8700512e-08 -2.1522014e-08 8.4090018e-08 -0.0065665527 0 193000 -0.0065665527 -0.0065665527 -9.9082186e-10 1.0839547e-07 -7.7707007e-08 -3.3660926e-08 -0.0065665527 0 193100 -0.0065665528 -0.0065665528 -9.8982638e-10 1.0841496e-07 -7.774986e-08 -3.3634582e-08 -0.0065665528 0 193200 -0.0065665529 -0.0065665529 -9.8904657e-10 1.0823257e-07 -7.761969e-08 -3.3580022e-08 -0.0065665529 0 193300 -0.006566553 -0.006566553 -9.8824652e-10 1.0805031e-07 -7.7489404e-08 -3.3525642e-08 -0.006566553 0 193400 -0.006566553 -0.006566553 -9.8744516e-10 1.0786865e-07 -7.7359564e-08 -3.3471426e-08 -0.006566553 0 193500 -0.0065665531 -0.0065665531 -9.8663747e-10 1.0768762e-07 -7.7230165e-08 -3.3417369e-08 -0.0065665531 0 193600 -0.0065665532 -0.0065665532 -9.8582272e-10 1.0750723e-07 -7.7101215e-08 -3.336348e-08 -0.0065665532 0 193700 -0.0065665532 -0.0065665532 -9.8499551e-10 1.0732744e-07 -7.6972687e-08 -3.3309739e-08 -0.0065665532 0 193800 -0.0065665533 -0.0065665533 -9.8416475e-10 1.0714826e-07 -7.6844601e-08 -3.3256158e-08 -0.0065665533 0 193900 -0.0065665534 -0.0065665534 -9.8332527e-10 1.0696969e-07 -7.6716926e-08 -3.3202737e-08 -0.0065665534 0 194000 -0.0065665534 -0.0065665534 -9.8249065e-10 1.067917e-07 -7.6589698e-08 -3.3149473e-08 -0.0065665534 0 194100 -0.0065665535 -0.0065665535 -9.8162765e-10 1.0661434e-07 -7.6462865e-08 -3.3096354e-08 -0.0065665535 0 194200 -0.0065665536 -0.0065665536 -9.8077306e-10 1.0643754e-07 -7.6336464e-08 -3.3043394e-08 -0.0065665536 0 194300 -0.0065665537 -0.0065665537 -9.7990513e-10 1.0626133e-07 -7.6210455e-08 -3.2990587e-08 -0.0065665537 0 194400 -0.0065665537 -0.0065665537 -9.7904106e-10 1.0608569e-07 -7.6084869e-08 -3.293794e-08 -0.0065665537 0 194500 -0.0065665538 -0.0065665538 -9.7816329e-10 1.0591062e-07 -7.5959681e-08 -3.2885432e-08 -0.0065665538 0 194600 -0.0065665539 -0.0065665539 -9.7728419e-10 1.0573612e-07 -7.583489e-08 -3.2833083e-08 -0.0065665539 0 194700 -0.0065665539 -0.0065665539 -9.7639988e-10 1.0556219e-07 -7.5710512e-08 -3.2780877e-08 -0.0065665539 0 194800 -0.006566554 -0.006566554 -9.7550439e-10 1.0538881e-07 -7.5586511e-08 -3.2728814e-08 -0.006566554 0 194900 -0.0065665541 -0.0065665541 -9.7461128e-10 1.0521598e-07 -7.5462911e-08 -3.2676903e-08 -0.0065665541 0 195000 -0.0065665541 -0.0065665541 -9.7371592e-10 1.050437e-07 -7.5339704e-08 -3.2625147e-08 -0.0065665541 0 195100 -0.0065665542 -0.0065665542 -9.7281456e-10 1.0487197e-07 -7.5216875e-08 -3.2573534e-08 -0.0065665542 0 195200 -0.0065665543 -0.0065665543 -9.7189631e-10 1.0470077e-07 -7.5094416e-08 -3.2522046e-08 -0.0065665543 0 195300 -0.0065665543 -0.0065665543 -9.7098765e-10 1.0453011e-07 -7.4972346e-08 -3.2470726e-08 -0.0065665543 0 195400 -0.0065665544 -0.0065665544 -9.7007668e-10 1.0435997e-07 -7.4850658e-08 -3.2419539e-08 -0.0065665544 0 195500 -0.0065665545 -0.0065665545 -9.6915562e-10 1.0419038e-07 -7.4729343e-08 -3.23685e-08 -0.0065665545 0 195600 -0.0065665545 -0.0065665545 -9.6823364e-10 1.0402129e-07 -7.4608396e-08 -3.2317598e-08 -0.0065665545 0 195700 -0.0065665546 -0.0065665546 -9.6730364e-10 1.0385273e-07 -7.4487808e-08 -3.2266835e-08 -0.0065665546 0 195800 -0.0065665547 -0.0065665547 -9.6637404e-10 1.0368469e-07 -7.4367597e-08 -3.221621e-08 -0.0065665547 0 195900 -0.0065665547 -0.0065665547 -9.6544328e-10 1.0351714e-07 -7.4247742e-08 -3.216573e-08 -0.0065665547 0 196000 -0.0065665548 -0.0065665548 -9.6450793e-10 1.0335011e-07 -7.4128251e-08 -3.2115382e-08 -0.0065665548 0 196100 -0.0065665549 -0.0065665549 -9.6356755e-10 1.031836e-07 -7.4009119e-08 -3.2065181e-08 -0.0065665549 0 196200 -0.0065665549 -0.0065665549 -9.6263034e-10 1.0301757e-07 -7.3890348e-08 -3.2015114e-08 -0.0065665549 0 196300 -0.006566555 -0.006566555 -9.6167909e-10 1.0285206e-07 -7.3771915e-08 -3.1965179e-08 -0.006566555 0 196400 -0.0065665551 -0.0065665551 -9.6073134e-10 1.0268703e-07 -7.365384e-08 -3.1915384e-08 -0.0065665551 0 196500 -0.0065665551 -0.0065665551 -9.5978937e-10 1.0252248e-07 -7.3536129e-08 -3.1865723e-08 -0.0065665551 0 196600 -0.0065665552 -0.0065665552 -9.5882549e-10 1.0235844e-07 -7.3418724e-08 -3.1816191e-08 -0.0065665552 0 196700 -0.0065665553 -0.0065665553 -9.5787478e-10 1.0219487e-07 -7.3301696e-08 -3.1766796e-08 -0.0065665553 0 196800 -0.0065665553 -0.0065665553 -9.5692313e-10 1.0203179e-07 -7.3185008e-08 -3.1717551e-08 -0.0065665553 0 196900 -0.0065665554 -0.0065665554 -9.5595279e-10 1.0186918e-07 -7.306865e-08 -3.1668393e-08 -0.0065665554 0 197000 -0.0065665555 -0.0065665555 -9.550047e-10 1.0170705e-07 -7.2952636e-08 -3.1619432e-08 -0.0065665555 0 197100 -0.0065665555 -0.0065665555 -9.5403129e-10 1.0154539e-07 -7.283696e-08 -3.1570522e-08 -0.0065665555 0 197200 -0.0065665556 -0.0065665556 -9.530696e-10 1.0138421e-07 -7.272161e-08 -3.1521808e-08 -0.0065665556 0 197300 -0.0065665557 -0.0065665557 -9.5210414e-10 1.0122349e-07 -7.2606599e-08 -3.1473202e-08 -0.0065665557 0 197400 -0.0065665557 -0.0065665557 -9.5113523e-10 1.0106323e-07 -7.249192e-08 -3.1424717e-08 -0.0065665557 0 197500 -0.0065665558 -0.0065665558 -9.501613e-10 1.0090344e-07 -7.2377558e-08 -3.1376367e-08 -0.0065665558 0 197600 -0.0065665559 -0.0065665559 -9.4919288e-10 1.007441e-07 -7.2263522e-08 -3.1328154e-08 -0.0065665559 0 197700 -0.0065665559 -0.0065665559 -9.4822308e-10 1.0058521e-07 -7.2149817e-08 -3.1280063e-08 -0.0065665559 0 197800 -0.006566556 -0.006566556 -9.4724662e-10 1.0042679e-07 -7.2036433e-08 -3.1232098e-08 -0.006566556 0 197900 -0.0065665561 -0.0065665561 -9.4626972e-10 1.0026882e-07 -7.1923373e-08 -3.1184256e-08 -0.0065665561 0 198000 -0.0065665561 -0.0065665561 -9.4529743e-10 1.0011128e-07 -7.1810618e-08 -3.1136552e-08 -0.0065665561 0 198100 -0.0065665562 -0.0065665562 -9.4430862e-10 9.9954225e-08 -7.1698192e-08 -3.1088958e-08 -0.0065665562 0 198200 -0.0065665563 -0.0065665563 -9.4333945e-10 9.9797553e-08 -7.1586075e-08 -3.1041496e-08 -0.0065665563 0 198300 -0.0065665563 -0.0065665563 -9.4235824e-10 9.9641359e-08 -7.1474276e-08 -3.0994158e-08 -0.0065665563 0 198400 -0.0065665564 -0.0065665564 -9.4137727e-10 9.9485608e-08 -7.1362795e-08 -3.0946946e-08 -0.0065665564 0 198500 -0.0065665565 -0.0065665565 -9.4039231e-10 9.9330278e-08 -7.1251608e-08 -3.0899847e-08 -0.0065665565 0 198600 -0.0065665565 -0.0065665565 -9.3941091e-10 9.9175388e-08 -7.1140743e-08 -3.0852878e-08 -0.0065665565 0 198700 -0.0065665566 -0.0065665566 -9.3842343e-10 9.902093e-08 -7.1030173e-08 -3.0806027e-08 -0.0065665566 0 198800 -0.0065665567 -0.0065665567 -9.3743997e-10 9.8866901e-08 -7.0919916e-08 -3.0759305e-08 -0.0065665567 0 198900 -0.0065665567 -0.0065665567 -9.3645312e-10 9.8713303e-08 -7.0809967e-08 -3.0712695e-08 -0.0065665567 0 199000 -0.0065665568 -0.0065665568 -9.3546413e-10 9.856013e-08 -7.0700314e-08 -3.0666209e-08 -0.0065665568 0 199100 -0.0065665568 -0.0065665568 -9.3447841e-10 9.8407374e-08 -7.0590968e-08 -3.0619842e-08 -0.0065665568 0 199200 -0.0065665569 -0.0065665569 -9.3348607e-10 9.8255047e-08 -7.0481916e-08 -3.057359e-08 -0.0065665569 0 199300 -0.006566557 -0.006566557 -9.3249616e-10 9.8103131e-08 -7.0373157e-08 -3.0527463e-08 -0.006566557 0 199400 -0.006566557 -0.006566557 -9.3151706e-10 9.7951622e-08 -7.0264711e-08 -3.0481462e-08 -0.006566557 0 199500 -0.0065665571 -0.0065665571 -9.3051766e-10 9.7800541e-08 -7.015653e-08 -3.0435564e-08 -0.0065665571 0 199600 -0.0065665572 -0.0065665572 -9.2953041e-10 9.7649869e-08 -7.0048674e-08 -3.0389787e-08 -0.0065665572 0 199700 -0.0065665572 -0.0065665572 -9.2853959e-10 9.749961e-08 -6.9941098e-08 -3.034413e-08 -0.0065665572 0 199800 -0.0065665573 -0.0065665573 -9.2754342e-10 9.7349756e-08 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202600 -0.006566559 -0.006566559 -8.9970116e-10 9.3312415e-08 -6.6942731e-08 -2.9068788e-08 -0.006566559 0 202700 -0.0065665591 -0.0065665591 -8.9869662e-10 9.3173655e-08 -6.684332e-08 -2.9026424e-08 -0.0065665591 0 202800 -0.0065665592 -0.0065665592 -8.9770214e-10 9.3035246e-08 -6.6744192e-08 -2.898416e-08 -0.0065665592 0 202895 -0.0065665592 -0.0065665592 -8.9676176e-10 9.2904084e-08 -6.6650254e-08 -2.8944115e-08 -0.0065665592 0 Loop time of 43.2393 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656655267272 -0.00656655921899 -0.00656655921959 Force two-norm initial, final = 8.40103e-07 7.7953e-07 Force max component initial, final = 1.33633e-07 1.22224e-07 Final line search alpha, max atom move = 1 1.22224e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.075 | 39.075 | 39.075 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2257 | 1.2257 | 1.2257 | 0.0 | 2.83 Output | 0.04407 | 0.04407 | 0.04407 | 0.0 | 0.10 Modify | 0.063386 | 0.063386 | 0.063386 | 0.0 | 0.15 Other | | 2.831 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202895 -0.0065665592 -0.0065665592 -3.3197527e-08 1.3824163e-07 -1.1306257e-07 -1.2477164e-07 -0.0065665592 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202895 -0.0065665592 -0.0065665592 -3.3197527e-08 1.3824163e-07 -1.1306257e-07 -1.2477164e-07 -0.0065665592 0 202900 -0.0065665592 -0.0065665592 -1.6580888e-08 1.3276812e-07 -9.47676e-08 -8.7743189e-08 -0.0065665592 0 203000 -0.0065665593 -0.0065665593 -9.0163165e-10 9.2774676e-08 -6.6576019e-08 -2.8903552e-08 -0.0065665593 0 203100 -0.0065665594 -0.0065665594 -9.005822e-10 9.2538437e-08 -6.6392458e-08 -2.8847726e-08 -0.0065665594 0 203200 -0.0065665594 -0.0065665594 -8.9942785e-10 9.2403526e-08 -6.629564e-08 -2.880617e-08 -0.0065665594 0 203300 -0.0065665595 -0.0065665595 -8.9827825e-10 9.2269161e-08 -6.6199296e-08 -2.8764699e-08 -0.0065665595 0 203400 -0.0065665595 -0.0065665595 -8.9713731e-10 9.213507e-08 -6.6103163e-08 -2.8723318e-08 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-0.0065665648 -0.0065665648 -8.0285746e-10 8.0999739e-08 -5.8119806e-08 -2.5288506e-08 -0.0065665648 0 212700 -0.0065665648 -0.0065665648 -8.0189475e-10 8.0891137e-08 -5.8041922e-08 -2.5254899e-08 -0.0065665648 0 212800 -0.0065665649 -0.0065665649 -8.009348e-10 8.0782772e-08 -5.796421e-08 -2.5221366e-08 -0.0065665649 0 212895 -0.0065665649 -0.0065665649 -8.0002002e-10 8.0680062e-08 -5.789055e-08 -2.5189572e-08 -0.0065665649 0 Loop time of 43.1152 on 1 procs for 10000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656655924224 -0.00656656491641 -0.00656656491694 Force two-norm initial, final = 7.79525e-07 7.28109e-07 Force max component initial, final = 1.22224e-07 1.12125e-07 Final line search alpha, max atom move = 1 1.12125e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.952 | 38.952 | 38.952 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.992 | 0.992 | 0.992 | 0.0 | 2.30 Output | 0.0032229 | 0.0032229 | 0.0032229 | 0.0 | 0.01 Modify | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.23 Other | | 3.068 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212895 -0.0065665649 -0.0065665649 1.5331814e-08 5.8043044e-08 -3.4718422e-08 2.2670821e-08 -0.0065665649 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212895 -0.0065665649 -0.0065665649 1.5331814e-08 5.8043044e-08 -3.4718422e-08 2.2670821e-08 -0.0065665649 0 212900 -0.0065665649 -0.0065665649 7.032934e-09 6.0765898e-08 -4.3847354e-08 4.1802583e-09 -0.0065665649 0 213000 -0.006566565 -0.006566565 -7.9637824e-10 8.0558538e-08 -5.7794946e-08 -2.5152727e-08 -0.006566565 0 213100 -0.006566565 -0.006566565 -7.9544854e-10 8.0500298e-08 -5.7760294e-08 -2.512635e-08 -0.006566565 0 213200 -0.0065665651 -0.0065665651 -7.9456422e-10 8.0391883e-08 -5.7682625e-08 -2.509295e-08 -0.0065665651 0 213300 -0.0065665651 -0.0065665651 -7.9368397e-10 8.0283615e-08 -5.7605025e-08 -2.5059642e-08 -0.0065665651 0 213400 -0.0065665652 -0.0065665652 -7.9279467e-10 8.0175629e-08 -5.7527612e-08 -2.5026401e-08 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0 222600 -0.0065665697 -0.0065665697 -7.0944207e-10 7.1255304e-08 -5.1127916e-08 -2.2255714e-08 -0.0065665697 0 222700 -0.0065665698 -0.0065665698 -7.0854169e-10 7.1167999e-08 -5.106523e-08 -2.2228395e-08 -0.0065665698 0 222800 -0.0065665698 -0.0065665698 -7.0764358e-10 7.108088e-08 -5.1002684e-08 -2.2201126e-08 -0.0065665698 0 222895 -0.0065665699 -0.0065665699 -7.0679052e-10 7.0998285e-08 -5.0943385e-08 -2.2175272e-08 -0.0065665699 0 Loop time of 43.2111 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656656490564 -0.00656656988226 -0.00656656988273 Force two-norm initial, final = 7.28111e-07 6.83634e-07 Force max component initial, final = 1.12125e-07 1.03202e-07 Final line search alpha, max atom move = 1 1.03202e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.165 | 39.165 | 39.165 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93178 | 0.93178 | 0.93178 | 0.0 | 2.16 Output | 0.019614 | 0.019614 | 0.019614 | 0.0 | 0.05 Modify | 0.010174 | 0.010174 | 0.010174 | 0.0 | 0.02 Other | | 3.084 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222895 -0.0065665699 -0.0065665699 -8.7628201e-09 8.2300579e-08 -6.2512176e-08 -4.6076864e-08 -0.0065665699 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222895 -0.0065665699 -0.0065665699 -8.7628201e-09 8.2300579e-08 -6.2512176e-08 -4.6076864e-08 -0.0065665699 0 222900 -0.0065665699 -0.0065665699 -4.6185224e-09 8.0934282e-08 -5.7949171e-08 -3.6840678e-08 -0.0065665699 0 223000 -0.0065665699 -0.0065665699 -7.0741302e-10 7.0910878e-08 -5.0885414e-08 -2.2147703e-08 -0.0065665699 0 223100 -0.00656657 -0.00656657 -7.0650355e-10 7.0799644e-08 -5.0802026e-08 -2.2117129e-08 -0.00656657 0 223200 -0.00656657 -0.00656657 -7.0556505e-10 7.0713781e-08 -5.0740328e-08 -2.2090148e-08 -0.00656657 0 223300 -0.0065665701 -0.0065665701 -7.0462774e-10 7.0628136e-08 -5.0678807e-08 -2.2063212e-08 -0.0065665701 0 223400 -0.0065665701 -0.0065665701 -7.036933e-10 7.054266e-08 -5.0617403e-08 -2.2036337e-08 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-4.6926572e-08 -2.0417446e-08 -0.006566573 0 229900 -0.006566573 -0.006566573 -6.4526798e-10 6.5330352e-08 -4.6872498e-08 -2.0393658e-08 -0.006566573 0 230000 -0.0065665731 -0.0065665731 -6.4439083e-10 6.5255248e-08 -4.6818511e-08 -2.0369909e-08 -0.0065665731 0 230100 -0.0065665731 -0.0065665731 -6.4352859e-10 6.5180281e-08 -4.6764644e-08 -2.0346223e-08 -0.0065665731 0 230200 -0.0065665732 -0.0065665732 -6.4264824e-10 6.5105479e-08 -4.6710867e-08 -2.0322557e-08 -0.0065665732 0 230300 -0.0065665732 -0.0065665732 -6.4177683e-10 6.5030808e-08 -4.6657204e-08 -2.0298935e-08 -0.0065665732 0 230400 -0.0065665732 -0.0065665732 -6.4090082e-10 6.4956293e-08 -4.6603635e-08 -2.027536e-08 -0.0065665732 0 230500 -0.0065665733 -0.0065665733 -6.4003351e-10 6.4881919e-08 -4.6550183e-08 -2.0251837e-08 -0.0065665733 0 230600 -0.0065665733 -0.0065665733 -6.391642e-10 6.4807682e-08 -4.6496831e-08 -2.0228344e-08 -0.0065665733 0 230700 -0.0065665734 -0.0065665734 -6.3829283e-10 6.4733603e-08 -4.6443578e-08 -2.0204903e-08 -0.0065665734 0 230800 -0.0065665734 -0.0065665734 -6.3742594e-10 6.4659656e-08 -4.639043e-08 -2.0181504e-08 -0.0065665734 0 230900 -0.0065665735 -0.0065665735 -6.3655738e-10 6.4585859e-08 -4.6337382e-08 -2.0158149e-08 -0.0065665735 0 231000 -0.0065665735 -0.0065665735 -6.3569153e-10 6.45122e-08 -4.6284441e-08 -2.0134833e-08 -0.0065665735 0 231100 -0.0065665735 -0.0065665735 -6.3482356e-10 6.443869e-08 -4.62316e-08 -2.011156e-08 -0.0065665735 0 231200 -0.0065665736 -0.0065665736 -6.3395332e-10 6.4365326e-08 -4.6178852e-08 -2.0088335e-08 -0.0065665736 0 231300 -0.0065665736 -0.0065665736 -6.3309187e-10 6.4292084e-08 -4.6126213e-08 -2.0065147e-08 -0.0065665736 0 231400 -0.0065665737 -0.0065665737 -6.3222538e-10 6.4219004e-08 -4.6073681e-08 -2.0042e-08 -0.0065665737 0 231500 -0.0065665737 -0.0065665737 -6.3136398e-10 6.414605e-08 -4.6021245e-08 -2.0018898e-08 -0.0065665737 0 231600 -0.0065665738 -0.0065665738 -6.304958e-10 6.4073255e-08 -4.596891e-08 -1.9995832e-08 -0.0065665738 0 231700 -0.0065665738 -0.0065665738 -6.2963404e-10 6.4000598e-08 -4.5916678e-08 -1.9972823e-08 -0.0065665738 0 231800 -0.0065665738 -0.0065665738 -6.2876861e-10 6.3928078e-08 -4.5864543e-08 -1.994984e-08 -0.0065665738 0 231900 -0.0065665739 -0.0065665739 -6.2790527e-10 6.3855693e-08 -4.5812506e-08 -1.9926903e-08 -0.0065665739 0 232000 -0.0065665739 -0.0065665739 -6.2704317e-10 6.3783457e-08 -4.5760577e-08 -1.990401e-08 -0.0065665739 0 232100 -0.006566574 -0.006566574 -6.2618465e-10 6.3711352e-08 -4.5708743e-08 -1.9881162e-08 -0.006566574 0 232200 -0.006566574 -0.006566574 -6.2532275e-10 6.3639389e-08 -4.5657004e-08 -1.9858354e-08 -0.006566574 0 232300 -0.006566574 -0.006566574 -6.2446239e-10 6.3567558e-08 -4.5605367e-08 -1.9835578e-08 -0.006566574 0 232400 -0.0065665741 -0.0065665741 -6.2359444e-10 6.3495892e-08 -4.5553828e-08 -1.9812848e-08 -0.0065665741 0 232500 -0.0065665741 -0.0065665741 -6.2274022e-10 6.3424336e-08 -4.5502396e-08 -1.979016e-08 -0.0065665741 0 232600 -0.0065665742 -0.0065665742 -6.2188144e-10 6.3352927e-08 -4.5451056e-08 -1.9767516e-08 -0.0065665742 0 232700 -0.0065665742 -0.0065665742 -6.2101778e-10 6.3281651e-08 -4.5399804e-08 -1.97449e-08 -0.0065665742 0 232800 -0.0065665743 -0.0065665743 -6.2016279e-10 6.3210519e-08 -4.5348666e-08 -1.9722341e-08 -0.0065665743 0 232895 -0.0065665743 -0.0065665743 -6.193464e-10 6.3143068e-08 -4.5300166e-08 -1.9700941e-08 -0.0065665743 0 Loop time of 43.2749 on 1 procs for 10000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656656988837 -0.00656657429408 -0.0065665742945 Force two-norm initial, final = 6.83633e-07 6.4454e-07 Force max component initial, final = 1.03202e-07 9.53108e-08 Final line search alpha, max atom move = 1 9.53108e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.901 | 38.901 | 38.901 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0833 | 1.0833 | 1.0833 | 0.0 | 2.50 Output | 0.0031984 | 0.0031984 | 0.0031984 | 0.0 | 0.01 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.34 Other | | 3.138 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:16:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (6.44497 3.72101 176.215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5933 7.44202 9.11457 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -0.006500596 -0.006500596 0.09009291 -0.020243385 -0.020243385 0.3107655 -0.006500596 0 100 -0.0065098708 -0.0065098708 -0.00039855768 0.00042113194 0.00042113194 -0.0020379369 -0.0065098708 0 200 -0.0065143137 -0.0065143137 -0.00032695813 0.00039570636 0.00039570636 -0.0017722871 -0.0065143137 0 300 -0.0065180054 -0.0065180054 -0.00026921571 0.00034893259 0.00034893259 -0.0015055123 -0.0065180054 0 400 -0.0065211006 -0.0065211006 -0.00022332738 0.0003097434 0.0003097434 -0.0012894689 -0.0065211006 0 500 -0.0065237168 -0.0065237168 -0.00018648863 0.00027659208 0.00027659208 -0.0011126501 -0.0065237168 0 600 -0.0065259443 -0.0065259443 -0.00015665235 0.00024830035 0.00024830035 -0.00096655776 -0.0065259443 0 700 -0.0065278535 -0.0065278535 -0.00013229928 0.00022396365 0.00022396365 -0.00084482515 -0.0065278535 0 800 -0.0065295002 -0.0065295002 -0.00011228503 0.00020287868 0.00020287868 -0.00074261243 -0.0065295002 0 900 -0.0065309286 -0.0065309286 -9.5736036e-05 0.00018449219 0.00018449219 -0.00065619249 -0.0065309286 0 1000 -0.0065321743 -0.0065321743 -8.1977582e-05 0.00016836427 0.00016836427 -0.00058266129 -0.0065321743 0 1100 -0.0065332664 -0.0065332664 -7.0482924e-05 0.00015414159 0.00015414159 -0.00051973196 -0.0065332664 0 1200 -0.0065342283 -0.0065342283 -6.0836906e-05 0.00014153775 0.00014153775 -0.00046558622 -0.0065342283 0 1300 -0.0065350795 -0.0065350795 -5.2709486e-05 0.0001303186 0.0001303186 -0.00041876566 -0.0065350795 0 1400 -0.0065358361 -0.0065358361 -4.5836233e-05 0.00012029116 0.00012029116 -0.00037809101 -0.0065358361 0 1500 -0.0065365116 -0.0065365116 -4.0003782e-05 0.00011129518 0.00011129518 -0.00034260171 -0.0065365116 0 1600 -0.006537117 -0.006537117 -3.5038866e-05 0.00010319671 0.00010319671 -0.00031151001 -0.006537117 0 1700 -0.0065376619 -0.0065376619 -3.0799958e-05 9.5882965e-05 9.5882965e-05 -0.0002841658 -0.0065376619 0 1800 -0.0065381542 -0.0065381542 -2.7170838e-05 8.9258482e-05 8.9258482e-05 -0.00026002948 -0.0065381542 0 1900 -0.0065386006 -0.0065386006 -2.4055607e-05 8.3241939e-05 8.3241939e-05 -0.0002386507 -0.0065386006 0 2000 -0.006539007 -0.006539007 -2.1374778e-05 7.7763713e-05 7.7763713e-05 -0.00021965176 -0.006539007 0 2100 -0.0065393781 -0.0065393781 -1.9062204e-05 7.2763883e-05 7.2763883e-05 -0.00020271438 -0.0065393781 0 2200 -0.0065397182 -0.0065397182 -1.7062628e-05 6.8190638e-05 6.8190638e-05 -0.00018756916 -0.0065397182 0 2300 -0.0065400309 -0.0065400309 -1.5329733e-05 6.3998979e-05 6.3998979e-05 -0.00017398716 -0.0065400309 0 2400 -0.0065403194 -0.0065403194 -1.3824577e-05 6.0149655e-05 6.0149655e-05 -0.00016177304 -0.0065403194 0 2500 -0.0065405864 -0.0065405864 -1.2514315e-05 5.6608297e-05 5.6608297e-05 -0.00015075954 -0.0065405864 0 2600 -0.0065408341 -0.0065408341 -1.1371178e-05 5.3344698e-05 5.3344698e-05 -0.00014080293 -0.0065408341 0 2700 -0.0065410647 -0.0065410647 -1.0371623e-05 5.0332215e-05 5.0332215e-05 -0.0001317793 -0.0065410647 0 2800 -0.0065412799 -0.0065412799 -9.4956494e-06 4.7547272e-05 4.7547272e-05 -0.00012358149 -0.0065412799 0 2895 -0.0065414696 -0.0065414696 -8.7696604e-06 4.5118165e-05 4.5118165e-05 -0.00011654531 -0.0065414696 0 Loop time of 12.2111 on 1 procs for 2895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00650059603883 -0.00654146955531 -0.00654146955531 Force two-norm initial, final = 0.000866242 4.42324e-05 Force max component initial, final = 0.000819685 1.89185e-05 Final line search alpha, max atom move = 0.5 9.45925e-06 Iterations, force evaluations = 2895 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 88.68 Neigh | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Comm | 0.297 | 0.297 | 0.297 | 0.0 | 2.43 Output | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.084 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 1 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2895 -0.0065670843 -0.0065670843 -0.036073183 0.008152284 0.0052459836 -0.12161782 -0.0065670843 0 2900 -0.0065674641 -0.0065674641 -0.017943932 0.012593524 0.010388596 -0.076813916 -0.0065674641 0 3000 -0.0065681392 -0.0065681392 -5.101661e-05 4.3983495e-06 -5.7488268e-06 -0.00015169935 -0.0065681392 0 3100 -0.0065685178 -0.0065685178 -4.842027e-05 -1.3292409e-05 -1.6169609e-05 -0.00011579879 -0.0065685178 0 3200 -0.0065688757 -0.0065688757 -4.5835406e-05 -1.2498251e-05 -1.5327083e-05 -0.00010968088 -0.0065688757 0 3300 -0.0065692143 -0.0065692143 -4.3412059e-05 -1.174363e-05 -1.4543781e-05 -0.00010394877 -0.0065692143 0 3400 -0.0065695348 -0.0065695348 -4.1138275e-05 -1.1041764e-05 -1.3812006e-05 -9.8561054e-05 -0.0065695348 0 3500 -0.0065698384 -0.0065698384 -3.9003062e-05 -1.0388353e-05 -1.3127475e-05 -9.3493358e-05 -0.0065698384 0 3600 -0.0065701261 -0.0065701261 -3.699638e-05 -9.7794727e-06 -1.2486338e-05 -8.8723328e-05 -0.0065701261 0 3700 -0.006570399 -0.006570399 -3.5109042e-05 -9.2115691e-06 -1.1885113e-05 -8.4230445e-05 -0.006570399 0 3800 -0.0065706578 -0.0065706578 -3.333264e-05 -8.6814164e-06 -1.1320643e-05 -7.9995859e-05 -0.0065706578 0 3900 -0.0065709035 -0.0065709035 -3.1659459e-05 -8.1860848e-06 -1.0790066e-05 -7.6002226e-05 -0.0065709035 0 4000 -0.0065711368 -0.0065711368 -3.0082422e-05 -7.7229095e-06 -1.029078e-05 -7.2233575e-05 -0.0065711368 0 4100 -0.0065713585 -0.0065713585 -2.8595023e-05 -7.2894642e-06 -9.8204233e-06 -6.8675182e-05 -0.0065713585 0 4200 -0.0065715692 -0.0065715692 -2.7191279e-05 -6.8835367e-06 -9.3768425e-06 -6.5313457e-05 -0.0065715692 0 4300 -0.0065717695 -0.0065717695 -2.5865677e-05 -6.503108e-06 -8.9580777e-06 -6.2135845e-05 -0.0065717695 0 4400 -0.0065719601 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3.311008e-08 -2.2481091e-09 -0.006576284 0 102600 -0.006576284 -0.006576284 -6.2898121e-10 -3.2706421e-08 3.3062632e-08 -2.2431546e-09 -0.006576284 0 102700 -0.006576284 -0.006576284 -6.2740363e-10 -3.2659297e-08 3.3015315e-08 -2.238229e-09 -0.006576284 0 102800 -0.006576284 -0.006576284 -6.2583803e-10 -3.261233e-08 3.2968128e-08 -2.2333116e-09 -0.006576284 0 102895 -0.006576284 -0.006576284 -6.2435691e-10 -3.2567832e-08 3.2923426e-08 -2.2286648e-09 -0.006576284 0 Loop time of 437.967 on 1 procs for 100000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656708425404 -0.00657628401986 -0.00657628401992 Force two-norm initial, final = 0.000328751 2.45662e-07 Force max component initial, final = 0.000321766 6.42655e-08 Final line search alpha, max atom move = 1 6.42655e-08 Iterations, force evaluations = 100000 100000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.7 | 394.7 | 394.7 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 10.476 | 10.476 | 10.476 | 0.0 | 2.39 Output | 0.23347 | 0.23347 | 0.23347 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 32.56 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102895 -0.0065769193 -0.0065769193 -0.00083084098 -0.00043402479 -0.00026735185 -0.0017911463 -0.0065769193 0 102900 -0.0065769193 -0.0065769193 -0.00040308746 -0.0001363306 -1.2459906e-05 -0.0010604719 -0.0065769193 0 103000 -0.0065769194 -0.0065769194 -1.6711827e-09 -2.3353081e-09 3.3693557e-07 -3.3961381e-07 -0.0065769194 0 103100 -0.0065769194 -0.0065769194 -1.4876145e-09 -1.0244562e-09 1.355858e-09 -4.7942453e-09 -0.0065769194 0 103200 -0.0065769194 -0.0065769194 -1.4475585e-09 -6.169057e-10 7.9178553e-10 -4.5175552e-09 -0.0065769194 0 103300 -0.0065769195 -0.0065769195 -1.4090127e-09 -5.9337407e-10 7.8011075e-10 -4.4137747e-09 -0.0065769195 0 103400 -0.0065769195 -0.0065769195 -1.3719501e-09 -5.7187145e-10 7.6978604e-10 -4.3137647e-09 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-0.0065769201 -4.8862562e-10 -2.9384547e-11 3.1905549e-10 -1.7555478e-09 -0.0065769201 0 109100 -0.0065769201 -0.0065769201 -4.8281388e-10 -2.575969e-11 3.1371622e-10 -1.7363982e-09 -0.0065769201 0 109200 -0.0065769201 -0.0065769201 -4.7715004e-10 -2.2238733e-11 3.0845431e-10 -1.7176657e-09 -0.0065769201 0 109300 -0.0065769201 -0.0065769201 -4.7162575e-10 -1.880653e-11 3.0326582e-10 -1.6993366e-09 -0.0065769201 0 109400 -0.0065769201 -0.0065769201 -4.6624401e-10 -1.5479817e-11 2.9816209e-10 -1.6814143e-09 -0.0065769201 0 109500 -0.0065769201 -0.0065769201 -4.6098739e-10 -1.2240121e-11 2.9314504e-10 -1.6638671e-09 -0.0065769201 0 109600 -0.0065769201 -0.0065769201 -4.5586453e-10 -9.0879876e-12 2.8819384e-10 -1.6466994e-09 -0.0065769201 0 109700 -0.0065769201 -0.0065769201 -4.5086337e-10 -6.0255172e-12 2.8331843e-10 -1.629883e-09 -0.0065769201 0 109800 -0.0065769201 -0.0065769201 -4.4598296e-10 -3.0449926e-12 2.785237e-10 -1.6134276e-09 -0.0065769201 0 109900 -0.0065769201 -0.0065769201 -4.412108e-10 -1.4480842e-13 2.7381286e-10 -1.5973004e-09 -0.0065769201 0 110000 -0.0065769201 -0.0065769201 -4.3655545e-10 2.6768049e-12 2.6916472e-10 -1.5815079e-09 -0.0065769201 0 110100 -0.0065769201 -0.0065769201 -4.3201107e-10 5.413999e-12 2.6459137e-10 -1.5660386e-09 -0.0065769201 0 110200 -0.0065769201 -0.0065769201 -4.2757116e-10 8.0808111e-12 2.6007582e-10 -1.5508701e-09 -0.0065769201 0 110300 -0.0065769201 -0.0065769201 -4.2322858e-10 1.0678212e-11 2.5564852e-10 -1.5360125e-09 -0.0065769201 0 110400 -0.0065769201 -0.0065769201 -4.1898603e-10 1.3206888e-11 2.5127911e-10 -1.5214441e-09 -0.0065769201 0 110500 -0.0065769202 -0.0065769202 -4.1483512e-10 1.5667607e-11 2.4698517e-10 -1.5071581e-09 -0.0065769202 0 110600 -0.0065769202 -0.0065769202 -4.1077706e-10 1.8053998e-11 2.4275557e-10 -1.4931407e-09 -0.0065769202 0 110700 -0.0065769202 -0.0065769202 -4.0681232e-10 2.0379507e-11 2.3859237e-10 -1.4794088e-09 -0.0065769202 0 110800 -0.0065769202 -0.0065769202 -4.0292825e-10 2.2648673e-11 2.344919e-10 -1.4659253e-09 -0.0065769202 0 110900 -0.0065769202 -0.0065769202 -3.991294e-10 2.48525e-11 2.3045535e-10 -1.452696e-09 -0.0065769202 0 111000 -0.0065769202 -0.0065769202 -3.9540849e-10 2.6996857e-11 2.2648626e-10 -1.4397086e-09 -0.0065769202 0 111100 -0.0065769202 -0.0065769202 -3.9177557e-10 2.9084007e-11 2.2257089e-10 -1.4269816e-09 -0.0065769202 0 111200 -0.0065769202 -0.0065769202 -3.8821349e-10 3.1116943e-11 2.1872239e-10 -1.4144798e-09 -0.0065769202 0 111300 -0.0065769202 -0.0065769202 -3.8471116e-10 3.3098141e-11 2.1493437e-10 -1.402166e-09 -0.0065769202 0 111400 -0.0065769202 -0.0065769202 -3.8129131e-10 3.5026825e-11 2.112045e-10 -1.3901053e-09 -0.0065769202 0 111500 -0.0065769202 -0.0065769202 -3.7794101e-10 3.6901251e-11 2.0753517e-10 -1.3782594e-09 -0.0065769202 0 111600 -0.0065769202 -0.0065769202 -3.7465789e-10 3.8730964e-11 2.039182e-10 -1.3666228e-09 -0.0065769202 0 111700 -0.0065769202 -0.0065769202 -3.7144084e-10 4.0511518e-11 2.0036241e-10 -1.3551964e-09 -0.0065769202 0 111800 -0.0065769202 -0.0065769202 -3.6828926e-10 4.2236395e-11 1.9685104e-10 -1.3439552e-09 -0.0065769202 0 111900 -0.0065769202 -0.0065769202 -3.6519208e-10 4.3925157e-11 1.9340427e-10 -1.3329057e-09 -0.0065769202 0 112000 -0.0065769202 -0.0065769202 -3.6215949e-10 4.556486e-11 1.9001054e-10 -1.3220539e-09 -0.0065769202 0 112100 -0.0065769202 -0.0065769202 -3.5918134e-10 4.7166865e-11 1.866644e-10 -1.3113753e-09 -0.0065769202 0 112200 -0.0065769202 -0.0065769202 -3.562634e-10 4.8717457e-11 1.8337182e-10 -1.3008795e-09 -0.0065769202 0 112300 -0.0065769203 -0.0065769203 -3.5339482e-10 5.0238565e-11 1.8013012e-10 -1.2905531e-09 -0.0065769203 0 112400 -0.0065769203 -0.0065769203 -3.5057775e-10 5.1712956e-11 1.7694567e-10 -1.2803919e-09 -0.0065769203 0 112500 -0.0065769203 -0.0065769203 -3.4781417e-10 5.3156975e-11 1.7380492e-10 -1.2704044e-09 -0.0065769203 0 112600 -0.0065769203 -0.0065769203 -3.4510248e-10 5.4553091e-11 1.7071305e-10 -1.2605736e-09 -0.0065769203 0 112700 -0.0065769203 -0.0065769203 -3.4243658e-10 5.5918671e-11 1.6766993e-10 -1.2508983e-09 -0.0065769203 0 112800 -0.0065769203 -0.0065769203 -3.3982284e-10 5.7245416e-11 1.6466466e-10 -1.2413786e-09 -0.0065769203 0 112895 -0.0065769203 -0.0065769203 -3.3737398e-10 5.8481409e-11 1.6186238e-10 -1.2324657e-09 -0.0065769203 0 Loop time of 45.4359 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00657691927169 -0.00657692028168 -0.00657692028173 Force two-norm initial, final = 4.9304e-06 2.19788e-07 Force max component initial, final = 4.72427e-06 4.95724e-08 Final line search alpha, max atom move = 1 4.95724e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.538 | 40.538 | 40.538 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9874 | 0.9874 | 0.9874 | 0.0 | 2.17 Output | 0.0034657 | 0.0034657 | 0.0034657 | 0.0 | 0.01 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.29 Other | | 3.776 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112895 -0.0065648894 -0.0065648894 0.015803206 -0.037921628 0.037008607 0.048322638 -0.0065648894 0 112900 -0.0065650238 -0.0065650238 0.0075371823 -0.031156336 0.024282635 0.029485248 -0.0065650238 0 113000 -0.0065652342 -0.0065652342 -6.2837855e-06 -3.1948512e-05 3.8450943e-05 -2.5353787e-05 -0.0065652342 0 113100 -0.0065653088 -0.0065653088 -6.0003176e-06 4.5774168e-05 -3.6759747e-05 -2.7015374e-05 -0.0065653088 0 113200 -0.0065653785 -0.0065653785 -5.5317936e-06 4.431422e-05 -3.5481635e-05 -2.5427965e-05 -0.0065653785 0 113300 -0.0065654436 -0.0065654436 -5.099907e-06 4.2705845e-05 -3.4037436e-05 -2.3968129e-05 -0.0065654436 0 113400 -0.0065655046 -0.0065655046 -4.7022082e-06 4.1167633e-05 -3.2666622e-05 -2.2607635e-05 -0.0065655046 0 113500 -0.0065655617 -0.0065655617 -4.3359307e-06 3.9696582e-05 -3.1365381e-05 -2.1338993e-05 -0.0065655617 0 113600 -0.0065656153 -0.0065656153 -3.9985374e-06 3.8289249e-05 -3.0129483e-05 -2.0155378e-05 -0.0065656153 0 113700 -0.0065656655 -0.0065656655 -3.6877024e-06 3.6942397e-05 -2.8954994e-05 -1.905051e-05 -0.0065656655 0 113800 -0.0065657125 -0.0065657125 -3.4012926e-06 3.5652985e-05 -2.7838261e-05 -1.8018602e-05 -0.0065657125 0 113900 -0.0065657568 -0.0065657568 -3.1373508e-06 3.4418152e-05 -2.677588e-05 -1.7054324e-05 -0.0065657568 0 114000 -0.0065657983 -0.0065657983 -2.8940812e-06 3.3235204e-05 -2.5764686e-05 -1.6152761e-05 -0.0065657983 0 114100 -0.0065658373 -0.0065658373 -2.6698353e-06 3.2101602e-05 -2.4801726e-05 -1.5309382e-05 -0.0065658373 0 114200 -0.0065658741 -0.0065658741 -2.4630996e-06 3.1014956e-05 -2.3884247e-05 -1.4520007e-05 -0.0065658741 0 114300 -0.0065659087 -0.0065659087 -2.2724837e-06 2.9973007e-05 -2.3009681e-05 -1.3780777e-05 -0.0065659087 0 114400 -0.0065659413 -0.0065659413 -2.0967107e-06 2.8973624e-05 -2.2175626e-05 -1.308813e-05 -0.0065659413 0 114500 -0.006565972 -0.006565972 -1.9346068e-06 2.8014795e-05 -2.1379841e-05 -1.2438775e-05 -0.006565972 0 114600 -0.006566001 -0.006566001 -1.7850937e-06 2.7094618e-05 -2.0620226e-05 -1.1829673e-05 -0.006566001 0 114700 -0.0065660283 -0.0065660283 -1.6471795e-06 2.6211293e-05 -1.9894819e-05 -1.1258013e-05 -0.0065660283 0 114800 -0.0065660542 -0.0065660542 -1.5199526e-06 2.5363119e-05 -1.9201781e-05 -1.0721196e-05 -0.0065660542 0 114900 -0.0065660787 -0.0065660787 -1.4025742e-06 2.4548482e-05 -1.8539387e-05 -1.0216818e-05 -0.0065660787 0 115000 -0.0065661018 -0.0065661018 -1.2942729e-06 2.3765857e-05 -1.7906021e-05 -9.7426555e-06 -0.0065661018 0 115100 -0.0065661237 -0.0065661237 -1.194339e-06 2.3013797e-05 -1.7300166e-05 -9.2966482e-06 -0.0065661237 0 115200 -0.0065661445 -0.0065661445 -1.102119e-06 2.229093e-05 -1.6720398e-05 -8.8768888e-06 -0.0065661445 0 115300 -0.0065661641 -0.0065661641 -1.0170118e-06 2.1595953e-05 -1.6165378e-05 -8.4816104e-06 -0.0065661641 0 115400 -0.0065661828 -0.0065661828 -9.3846367e-07 2.0927632e-05 -1.5633848e-05 -8.1091751e-06 -0.0065661828 0 115500 -0.0065662006 -0.0065662006 -8.6596499e-07 2.0284794e-05 -1.5124624e-05 -7.7580646e-06 -0.0065662006 0 115600 -0.0065662174 -0.0065662174 -7.9904629e-07 1.9666324e-05 -1.4636592e-05 -7.4268705e-06 -0.0065662174 0 115700 -0.0065662335 -0.0065662335 -7.3727518e-07 1.9071164e-05 -1.4168704e-05 -7.1142859e-06 -0.0065662335 0 115800 -0.0065662487 -0.0065662487 -6.8025327e-07 1.8498307e-05 -1.3719969e-05 -6.819098e-06 -0.0065662487 0 115900 -0.0065662633 -0.0065662633 -6.2761353e-07 1.7946796e-05 -1.3289456e-05 -6.5401804e-06 -0.0065662633 0 116000 -0.0065662771 -0.0065662771 -5.790177e-07 1.741572e-05 -1.2876286e-05 -6.2764868e-06 -0.0065662771 0 116100 -0.0065662904 -0.0065662904 -5.3415401e-07 1.6904212e-05 -1.2479629e-05 -6.027045e-06 -0.0065662904 0 116200 -0.006566303 -0.006566303 -4.9273505e-07 1.6411446e-05 -1.20987e-05 -5.7909512e-06 -0.006566303 0 116300 -0.006566315 -0.006566315 -4.5449588e-07 1.5936636e-05 -1.1732759e-05 -5.5673648e-06 -0.006566315 0 116400 -0.0065663266 -0.0065663266 -4.1919215e-07 1.5479034e-05 -1.1381107e-05 -5.3555037e-06 -0.0065663266 0 116500 -0.0065663376 -0.0065663376 -3.8659854e-07 1.5037925e-05 -1.104308e-05 -5.1546401e-06 -0.0065663376 0 116600 -0.0065663482 -0.0065663482 -3.5650723e-07 1.4612628e-05 -1.0718054e-05 -4.9640964e-06 -0.0065663482 0 116700 -0.0065663583 -0.0065663583 -3.2872651e-07 1.4202495e-05 -1.0405434e-05 -4.7832413e-06 -0.0065663583 0 116800 -0.006566368 -0.006566368 -3.0307953e-07 1.3806907e-05 -1.0104659e-05 -4.6114866e-06 -0.006566368 0 116900 -0.0065663773 -0.0065663773 -2.7940309e-07 1.3425272e-05 -9.8151972e-06 -4.448284e-06 -0.0065663773 0 117000 -0.0065663862 -0.0065663862 -2.5754661e-07 1.3057026e-05 -9.536544e-06 -4.2931223e-06 -0.0065663862 0 117100 -0.0065663948 -0.0065663948 -2.3737109e-07 1.2701632e-05 -9.2682209e-06 -4.1455243e-06 -0.0065663948 0 117200 -0.0065664031 -0.0065664031 -2.1874826e-07 1.2358574e-05 -9.009774e-06 -4.0050449e-06 -0.0065664031 0 117300 -0.006566411 -0.006566411 -2.015597e-07 1.2027362e-05 -8.7607725e-06 -3.8712682e-06 -0.006566411 0 117400 -0.0065664186 -0.0065664186 -1.856961e-07 1.1707525e-05 -8.5208074e-06 -3.7438061e-06 -0.0065664186 0 117500 -0.006566426 -0.006566426 -1.7105649e-07 1.1398616e-05 -8.2894898e-06 -3.6222956e-06 -0.006566426 0 117600 -0.0065664331 -0.0065664331 -1.5754768e-07 1.1100205e-05 -8.0664506e-06 -3.5063974e-06 -0.0065664331 0 117700 -0.00656644 -0.00656644 -1.4508359e-07 1.0811882e-05 -7.8513386e-06 -3.3957944e-06 -0.00656644 0 117800 -0.0065664466 -0.0065664466 -1.3358472e-07 1.0533255e-05 -7.6438199e-06 -3.2901896e-06 -0.0065664466 0 117900 -0.0065664529 -0.0065664529 -1.2297765e-07 1.0263949e-05 -7.4435766e-06 -3.1893052e-06 -0.0065664529 0 118000 -0.0065664591 -0.0065664591 -1.1319453e-07 1.0003604e-05 -7.2503065e-06 -3.0928809e-06 -0.0065664591 0 118100 -0.0065664651 -0.0065664651 -1.0417271e-07 9.7518762e-06 -7.0637214e-06 -3.0006729e-06 -0.0065664651 0 118200 -0.0065664708 -0.0065664708 -9.5854277e-08 9.5084372e-06 -6.8835473e-06 -2.9124528e-06 -0.0065664708 0 118300 -0.0065664764 -0.0065664764 -8.8185755e-08 9.2729716e-06 -6.7095226e-06 -2.8280062e-06 -0.0065664764 0 118400 -0.0065664818 -0.0065664818 -8.1117703e-08 9.0451776e-06 -6.5413985e-06 -2.7471323e-06 -0.0065664818 0 118410 -0.0065664823 -0.0065664823 -8.0509444e-08 9.0250425e-06 -6.5265485e-06 -2.7400223e-06 -0.0065664823 0 Loop time of 25.2478 on 1 procs for 5515 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656488944908 -0.00656648230605 -0.00656648230605 Force two-norm initial, final = 0.000191505 7.28468e-06 Force max component initial, final = 0.000127448 2.06878e-06 Final line search alpha, max atom move = 0.5 1.03439e-06 Iterations, force evaluations = 5515 5516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.647 | 22.647 | 22.647 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62965 | 0.62965 | 0.62965 | 0.0 | 2.49 Output | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.01 Modify | 0.054693 | 0.054693 | 0.054693 | 0.0 | 0.22 Other | | 1.915 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118410 -0.0065664754 -0.0065664754 9.3658482e-06 -3.6055311e-06 6.4744392e-06 2.5228636e-05 -0.0065664754 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118410 -0.0065664754 -0.0065664754 9.3658482e-06 -3.6055311e-06 6.4744392e-06 2.5228636e-05 -0.0065664754 0 118500 -0.0065664801 -0.0065664801 -5.78963e-08 8.8146169e-06 -6.3296146e-06 -2.6586912e-06 -0.0065664801 0 118600 -0.0065664852 -0.0065664852 -5.2219657e-08 8.6697697e-06 -6.2278911e-06 -2.5985376e-06 -0.0065664852 0 118700 -0.0065664901 -0.0065664901 -4.7057422e-08 8.4618412e-06 -6.0759359e-06 -2.5270776e-06 -0.0065664901 0 118800 -0.0065664949 -0.0065664949 -4.2323306e-08 8.2603749e-06 -5.9288228e-06 -2.458522e-06 -0.0065664949 0 118900 -0.0065664996 -0.0065664996 -3.7983932e-08 8.0653056e-06 -5.7865416e-06 -2.3927158e-06 -0.0065664996 0 119000 -0.0065665041 -0.0065665041 -3.4008702e-08 7.8763977e-06 -5.6489039e-06 -2.3295199e-06 -0.0065665041 0 119100 -0.0065665085 -0.0065665085 -3.0369339e-08 7.6934249e-06 -5.5157295e-06 -2.2688035e-06 -0.0065665085 0 119200 -0.0065665128 -0.0065665128 -2.7039742e-08 7.51617e-06 -5.3868459e-06 -2.2104434e-06 -0.0065665128 0 119300 -0.006566517 -0.006566517 -2.3995751e-08 7.3444249e-06 -5.2620884e-06 -2.1543237e-06 -0.006566517 0 119400 -0.006566521 -0.006566521 -2.1215082e-08 7.1779895e-06 -5.1412996e-06 -2.1003352e-06 -0.006566521 0 119500 -0.006566525 -0.006566525 -1.8677129e-08 7.0166722e-06 -5.0243288e-06 -2.0483748e-06 -0.006566525 0 119600 -0.0065665288 -0.0065665288 -1.6362849e-08 6.8602889e-06 -4.9110321e-06 -1.9983454e-06 -0.0065665288 0 119700 -0.0065665326 -0.0065665326 -1.4254663e-08 6.7086628e-06 -4.8012714e-06 -1.9501553e-06 -0.0065665326 0 119800 -0.0065665362 -0.0065665362 -1.2336311e-08 6.5616243e-06 -4.694915e-06 -1.9037182e-06 -0.0065665362 0 119900 -0.0065665398 -0.0065665398 -1.0592783e-08 6.4190104e-06 -4.5918364e-06 -1.8589523e-06 -0.0065665398 0 120000 -0.0065665433 -0.0065665433 -9.0101967e-09 6.2806646e-06 -4.4919147e-06 -1.8157805e-06 -0.0065665433 0 120100 -0.0065665467 -0.0065665467 -7.575748e-09 6.1464366e-06 -4.395034e-06 -1.7741298e-06 -0.0065665467 0 120200 -0.00656655 -0.00656655 -6.2775922e-09 6.0161819e-06 -4.3010834e-06 -1.7339313e-06 -0.00656655 0 120300 -0.0065665532 -0.0065665532 -5.1047838e-09 5.8897618e-06 -4.2099563e-06 -1.6951198e-06 -0.0065665532 0 120400 -0.0065665564 -0.0065665564 -4.0472354e-09 5.7670429e-06 -4.121551e-06 -1.6576336e-06 -0.0065665564 0 120500 -0.0065665595 -0.0065665595 -3.0955961e-09 5.6478969e-06 -4.0357694e-06 -1.6214142e-06 -0.0065665595 0 120600 -0.0065665625 -0.0065665625 -2.2412578e-09 5.5322005e-06 -3.952518e-06 -1.5864063e-06 -0.0065665625 0 120700 -0.0065665654 -0.0065665654 -1.476256e-09 5.4198353e-06 -3.8717068e-06 -1.5525573e-06 -0.0065665654 0 120800 -0.0065665683 -0.0065665683 -7.9323808e-10 5.3106873e-06 -3.7932494e-06 -1.5198176e-06 -0.0065665683 0 120900 -0.0065665712 -0.0065665712 -1.8541575e-10 5.2046469e-06 -3.7170631e-06 -1.48814e-06 -0.0065665712 0 121000 -0.0065665739 -0.0065665739 3.5346919e-10 5.1016086e-06 -3.6430684e-06 -1.4574798e-06 -0.0065665739 0 121100 -0.0065665766 -0.0065665766 8.2921555e-10 5.001471e-06 -3.5711889e-06 -1.4277945e-06 -0.0065665766 0 121200 -0.0065665793 -0.0065665793 1.2471533e-09 4.9041365e-06 -3.5013514e-06 -1.3990436e-06 -0.0065665793 0 121300 -0.0065665819 -0.0065665819 1.6122084e-09 4.8095111e-06 -3.4334855e-06 -1.3711889e-06 -0.0065665819 0 121400 -0.0065665845 -0.0065665845 1.928931e-09 4.7175045e-06 -3.3675236e-06 -1.344194e-06 -0.0065665845 0 121500 -0.006566587 -0.006566587 2.2015129e-09 4.6280296e-06 -3.3034007e-06 -1.3180243e-06 -0.006566587 0 121600 -0.0065665894 -0.0065665894 2.4338273e-09 4.5410026e-06 -3.2410544e-06 -1.2926466e-06 -0.0065665894 0 121631 -0.0065665901 -0.0065665901 2.4962135e-09 4.5153597e-06 -3.222688e-06 -1.2851831e-06 -0.0065665901 0 Loop time of 14.745 on 1 procs for 3221 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656647536761 -0.0065665901359 -0.0065665901359 Force two-norm initial, final = 7.29851e-06 4.91616e-06 Force max component initial, final = 2.07538e-06 1.26946e-06 Final line search alpha, max atom move = 0.5 6.3473e-07 Iterations, force evaluations = 3221 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.09 | 13.09 | 13.09 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42669 | 0.42669 | 0.42669 | 0.0 | 2.89 Output | 0.021447 | 0.021447 | 0.021447 | 0.0 | 0.15 Modify | 0.06461 | 0.06461 | 0.06461 | 0.0 | 0.44 Other | | 1.142 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 121631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121631 -0.0065664776 -0.0065664776 0.0001677268 0.00023386797 -8.5091043e-06 0.00027782154 -0.0065664776 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121631 -0.0065664776 -0.0065664776 0.0001677268 0.00023386797 -8.5091043e-06 0.00027782154 -0.0065664776 0 121700 -0.0065664793 -0.0065664793 1.1435212e-08 6.3812483e-06 -5.7753974e-06 -5.7154533e-07 -0.0065664793 0 121800 -0.0065664817 -0.0065664817 3.5077565e-10 4.4300121e-06 -3.1653169e-06 -1.2636429e-06 -0.0065664817 0 121900 -0.006566484 -0.006566484 5.5065248e-10 4.3425453e-06 -3.1000854e-06 -1.2408079e-06 -0.006566484 0 122000 -0.0065664864 -0.0065664864 7.2910889e-10 4.2635159e-06 -3.04349e-06 -1.2178387e-06 -0.0065664864 0 122100 -0.0065664887 -0.0065664887 8.7936619e-10 4.1866054e-06 -2.988435e-06 -1.1955323e-06 -0.0065664887 0 122200 -0.0065664909 -0.0065664909 1.0039202e-09 4.1117269e-06 -2.9348496e-06 -1.1738656e-06 -0.0065664909 0 122300 -0.0065664931 -0.0065664931 1.1051053e-09 4.0388151e-06 -2.8826856e-06 -1.1528142e-06 -0.0065664931 0 122400 -0.0065664953 -0.0065664953 1.1850774e-09 3.9678071e-06 -2.8318965e-06 -1.1323554e-06 -0.0065664953 0 122500 -0.0065664974 -0.0065664974 1.2458072e-09 3.8986423e-06 -2.7824377e-06 -1.1124671e-06 -0.0065664974 0 122600 -0.0065664995 -0.0065664995 1.2891207e-09 3.8312621e-06 -2.7342663e-06 -1.0931285e-06 -0.0065664995 0 122700 -0.0065665015 -0.0065665015 1.3167019e-09 3.7656103e-06 -2.6873407e-06 -1.0743195e-06 -0.0065665015 0 122800 -0.0065665036 -0.0065665036 1.330092e-09 3.7016324e-06 -2.6416211e-06 -1.0560209e-06 -0.0065665036 0 122900 -0.0065665056 -0.0065665056 1.3307175e-09 3.639276e-06 -2.5970692e-06 -1.0382146e-06 -0.0065665056 0 123000 -0.0065665075 -0.0065665075 1.3198867e-09 3.5784906e-06 -2.5536478e-06 -1.0208831e-06 -0.0065665075 0 123100 -0.0065665094 -0.0065665094 1.2988013e-09 3.5192274e-06 -2.5113215e-06 -1.0040096e-06 -0.0065665094 0 123200 -0.0065665113 -0.0065665113 1.2685732e-09 3.4614394e-06 -2.4700556e-06 -9.8757808e-07 -0.0065665113 0 123300 -0.0065665132 -0.0065665132 1.2302139e-09 3.4050812e-06 -2.4298173e-06 -9.7157328e-07 -0.0065665132 0 123400 -0.006566515 -0.006566515 1.1846433e-09 3.3501089e-06 -2.3905745e-06 -9.5598055e-07 -0.006566515 0 123500 -0.0065665168 -0.0065665168 1.1327345e-09 3.2964803e-06 -2.3522964e-06 -9.4078579e-07 -0.0065665168 0 123600 -0.0065665186 -0.0065665186 1.0752702e-09 3.2441546e-06 -2.3149533e-06 -9.2597554e-07 -0.0065665186 0 123700 -0.0065665204 -0.0065665204 1.0129529e-09 3.1930924e-06 -2.2785166e-06 -9.1153693e-07 -0.0065665204 0 123800 -0.0065665221 -0.0065665221 9.4645314e-10 3.1432556e-06 -2.2429587e-06 -8.9745755e-07 -0.0065665221 0 123900 -0.0065665238 -0.0065665238 8.7636051e-10 3.0946075e-06 -2.2082529e-06 -8.8372553e-07 -0.0065665238 0 124000 -0.0065665254 -0.0065665254 8.0323634e-10 3.0471126e-06 -2.1743734e-06 -8.7032947e-07 -0.0065665254 0 124100 -0.0065665271 -0.0065665271 7.2757367e-10 3.0007367e-06 -2.1412956e-06 -8.5725845e-07 -0.0065665271 0 124200 -0.0065665287 -0.0065665287 6.4982883e-10 2.9554467e-06 -2.1089953e-06 -8.4450196e-07 -0.0065665287 0 124300 -0.0065665303 -0.0065665303 5.7040818e-10 2.9112107e-06 -2.0774495e-06 -8.3204994e-07 -0.0065665303 0 124400 -0.0065665319 -0.0065665319 4.8970625e-10 2.8679976e-06 -2.0466358e-06 -8.1989268e-07 -0.0065665319 0 124500 -0.0065665335 -0.0065665335 4.0805691e-10 2.8257778e-06 -2.0165327e-06 -8.0802088e-07 -0.0065665335 0 124600 -0.006566535 -0.006566535 3.2577422e-10 2.7845222e-06 -1.9871193e-06 -7.9642558e-07 -0.006566535 0 124700 -0.0065665365 -0.0065665365 2.4313737e-10 2.7442032e-06 -1.9583756e-06 -7.8509819e-07 -0.0065665365 0 124800 -0.006566538 -0.006566538 1.6039961e-10 2.7047936e-06 -1.930282e-06 -7.7403044e-07 -0.006566538 0 124900 -0.0065665395 -0.0065665395 7.7790365e-11 2.6662675e-06 -1.9028198e-06 -7.6321435e-07 -0.0065665395 0 125000 -0.0065665409 -0.0065665409 -4.4871678e-12 2.6285996e-06 -1.8759708e-06 -7.5264229e-07 -0.0065665409 0 125100 -0.0065665424 -0.0065665424 -8.624452e-11 2.5917656e-06 -1.8497175e-06 -7.4230685e-07 -0.0065665424 0 125200 -0.0065665438 -0.0065665438 -1.6731028e-10 2.555742e-06 -1.8240429e-06 -7.3220095e-07 -0.0065665438 0 125300 -0.0065665452 -0.0065665452 -2.4754689e-10 2.5205058e-06 -1.7989307e-06 -7.2231775e-07 -0.0065665452 0 125400 -0.0065665465 -0.0065665465 -3.2683619e-10 2.4860352e-06 -1.774365e-06 -7.1265067e-07 -0.0065665465 0 125500 -0.0065665479 -0.0065665479 -4.0504028e-10 2.4523087e-06 -1.7503305e-06 -7.0319335e-07 -0.0065665479 0 125600 -0.0065665493 -0.0065665493 -4.8206478e-10 2.4193058e-06 -1.7268123e-06 -6.9393967e-07 -0.0065665493 0 125700 -0.0065665506 -0.0065665506 -5.5782272e-10 2.3870063e-06 -1.7037961e-06 -6.8488374e-07 -0.0065665506 0 125800 -0.0065665519 -0.0065665519 -6.3224633e-10 2.3553911e-06 -1.681268e-06 -6.7601988e-07 -0.0065665519 0 125900 -0.0065665532 -0.0065665532 -7.0525917e-10 2.3244414e-06 -1.6592146e-06 -6.6734259e-07 -0.0065665532 0 126000 -0.0065665545 -0.0065665545 -7.7680059e-10 2.2941391e-06 -1.637623e-06 -6.5884657e-07 -0.0065665545 0 126100 -0.0065665557 -0.0065665557 -8.4683418e-10 2.2644667e-06 -1.6164804e-06 -6.5052674e-07 -0.0065665557 0 126200 -0.006566557 -0.006566557 -9.1531812e-10 2.2354071e-06 -1.5957749e-06 -6.4237814e-07 -0.006566557 0 126300 -0.0065665582 -0.0065665582 -9.8221391e-10 2.2069439e-06 -1.5754945e-06 -6.3439602e-07 -0.0065665582 0 126400 -0.0065665594 -0.0065665594 -1.0475098e-09 2.1790612e-06 -1.555628e-06 -6.2657579e-07 -0.0065665594 0 126500 -0.0065665606 -0.0065665606 -1.1111729e-09 2.1517436e-06 -1.5361641e-06 -6.1891301e-07 -0.0065665606 0 126600 -0.0065665618 -0.0065665618 -1.1731922e-09 2.1249762e-06 -1.5170924e-06 -6.1140338e-07 -0.0065665618 0 126700 -0.006566563 -0.006566563 -1.2335697e-09 2.0987444e-06 -1.4984023e-06 -6.0404276e-07 -0.006566563 0 126800 -0.0065665641 -0.0065665641 -1.2922913e-09 2.0730342e-06 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-0.0065666064 -2.5529784e-09 1.2811623e-06 -9.15687e-07 -3.7313427e-07 -0.0065666064 0 131500 -0.0065666071 -0.0065666071 -2.5587857e-09 1.2697809e-06 -9.0756957e-07 -3.6988772e-07 -0.0065666071 0 131600 -0.0065666078 -0.0065666078 -2.5640507e-09 1.2585683e-06 -8.9957225e-07 -3.6668817e-07 -0.0065666078 0 131631 -0.006566608 -0.006566608 -2.565567e-09 1.2551261e-06 -8.9711709e-07 -3.6570569e-07 -0.006566608 0 Loop time of 45.7724 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656647755053 -0.00656660803374 -0.00656660804094 Force two-norm initial, final = 5.06322e-06 2.68266e-06 Force max component initial, final = 1.30065e-06 6.39677e-07 Final line search alpha, max atom move = 1 6.39677e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.718 | 40.718 | 40.718 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2306 | 1.2306 | 1.2306 | 0.0 | 2.69 Output | 0.019628 | 0.019628 | 0.019628 | 0.0 | 0.04 Modify | 0.031434 | 0.031434 | 0.031434 | 0.0 | 0.07 Other | | 3.773 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131631 -0.0065666063 -0.0065666063 2.4407601e-06 -1.0560867e-06 1.8807015e-06 6.4976654e-06 -0.0065666063 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131631 -0.0065666063 -0.0065666063 2.4407601e-06 -1.0560867e-06 1.8807015e-06 6.4976654e-06 -0.0065666063 0 131700 -0.0065666068 -0.0065666068 -2.2960764e-09 1.2006158e-06 -8.6321172e-07 -3.4429232e-07 -0.0065666068 0 131800 -0.0065666075 -0.0065666075 -2.3805682e-09 1.2416962e-06 -8.8752948e-07 -3.6130843e-07 -0.0065666075 0 131900 -0.0065666082 -0.0065666082 -2.3921965e-09 1.2309396e-06 -8.7989407e-07 -3.5822215e-07 -0.0065666082 0 132000 -0.0065666089 -0.0065666089 -2.4032364e-09 1.2202211e-06 -8.7225181e-07 -3.5517904e-07 -0.0065666089 0 132100 -0.0065666096 -0.0065666096 -2.4135446e-09 1.2096595e-06 -8.6472092e-07 -3.5217918e-07 -0.0065666096 0 132200 -0.0065666103 -0.0065666103 -2.4231658e-09 1.1992517e-06 -8.5729953e-07 -3.492217e-07 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-0.0065666492 0 139600 -0.0065666496 -0.0065666496 -2.2478806e-09 7.0733125e-07 -5.0618727e-07 -2.0788763e-07 -0.0065666496 0 139700 -0.00656665 -0.00656665 -2.2414081e-09 7.0312189e-07 -5.0317999e-07 -2.0666612e-07 -0.00656665 0 139800 -0.0065666504 -0.0065666504 -2.2349323e-09 6.9895451e-07 -5.0020267e-07 -2.0545663e-07 -0.0065666504 0 139900 -0.0065666509 -0.0065666509 -2.2284553e-09 6.9482851e-07 -4.9725489e-07 -2.0425899e-07 -0.0065666509 0 140000 -0.0065666513 -0.0065666513 -2.2219716e-09 6.9074334e-07 -4.9433622e-07 -2.0307304e-07 -0.0065666513 0 140100 -0.0065666517 -0.0065666517 -2.2154898e-09 6.8669841e-07 -4.9144626e-07 -2.0189862e-07 -0.0065666517 0 140200 -0.0065666521 -0.0065666521 -2.2090107e-09 6.8269314e-07 -4.8858461e-07 -2.0073556e-07 -0.0065666521 0 140300 -0.0065666525 -0.0065666525 -2.2025353e-09 6.7872701e-07 -4.8575088e-07 -1.9958374e-07 -0.0065666525 0 140400 -0.0065666529 -0.0065666529 -2.1960524e-09 6.7479948e-07 -4.8294468e-07 -1.9844296e-07 -0.0065666529 0 140500 -0.0065666533 -0.0065666533 -2.189592e-09 6.7090999e-07 -4.8016565e-07 -1.9731312e-07 -0.0065666533 0 140600 -0.0065666536 -0.0065666536 -2.1831294e-09 6.6705806e-07 -4.774134e-07 -1.9619404e-07 -0.0065666536 0 140700 -0.006566654 -0.006566654 -2.1766766e-09 6.6324314e-07 -4.7468757e-07 -1.950856e-07 -0.006566654 0 140800 -0.0065666544 -0.0065666544 -2.1702344e-09 6.5946474e-07 -4.7198781e-07 -1.9398764e-07 -0.0065666544 0 140900 -0.0065666548 -0.0065666548 -2.1637984e-09 6.5572238e-07 -4.6931376e-07 -1.9290002e-07 -0.0065666548 0 141000 -0.0065666552 -0.0065666552 -2.1573729e-09 6.5201558e-07 -4.6666508e-07 -1.9182261e-07 -0.0065666552 0 141100 -0.0065666556 -0.0065666556 -2.1509682e-09 6.4834382e-07 -4.6404142e-07 -1.907553e-07 -0.0065666556 0 141200 -0.006566656 -0.006566656 -2.1445708e-09 6.4470667e-07 -4.6144246e-07 -1.8969792e-07 -0.006566656 0 141300 -0.0065666563 -0.0065666563 -2.138187e-09 6.4110367e-07 -4.5886787e-07 -1.8865036e-07 -0.0065666563 0 141400 -0.0065666567 -0.0065666567 -2.131828e-09 6.3753435e-07 -4.5631733e-07 -1.876125e-07 -0.0065666567 0 141500 -0.0065666571 -0.0065666571 -2.125475e-09 6.3399828e-07 -4.5379051e-07 -1.8658419e-07 -0.0065666571 0 141600 -0.0065666575 -0.0065666575 -2.1191457e-09 6.3049502e-07 -4.5128712e-07 -1.8556533e-07 -0.0065666575 0 141631 -0.0065666576 -0.0065666576 -2.1171837e-09 6.2941559e-07 -4.5051576e-07 -1.8525138e-07 -0.0065666576 0 Loop time of 45.6292 on 1 procs for 10000 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660626258 -0.00656665757185 -0.00656665757555 Force two-norm initial, final = 2.68401e-06 1.92419e-06 Force max component initial, final = 6.39844e-07 4.09622e-07 Final line search alpha, max atom move = 1 4.09622e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.074 | 41.074 | 41.074 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1551 | 1.1551 | 1.1551 | 0.0 | 2.53 Output | 0.0034263 | 0.0034263 | 0.0034263 | 0.0 | 0.01 Modify | 0.031242 | 0.031242 | 0.031242 | 0.0 | 0.07 Other | | 3.365 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141631 -0.0065666584 -0.0065666584 -1.1661602e-06 1.7090364e-06 -1.7591867e-06 -3.4483302e-06 -0.0065666584 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141631 -0.0065666584 -0.0065666584 -1.1661602e-06 1.7090364e-06 -1.7591867e-06 -3.4483302e-06 -0.0065666584 0 141700 -0.0065666587 -0.0065666587 -2.3159232e-09 6.4902713e-07 -4.6217654e-07 -1.9379836e-07 -0.0065666587 0 141800 -0.006566659 -0.006566659 -2.2704173e-09 6.2113477e-07 -4.4474425e-07 -1.8320178e-07 -0.006566659 0 141900 -0.0065666594 -0.0065666594 -2.2596511e-09 6.1774013e-07 -4.4229984e-07 -1.8221924e-07 -0.0065666594 0 142000 -0.0065666598 -0.0065666598 -2.2489837e-09 6.1443176e-07 -4.3993275e-07 -1.8124596e-07 -0.0065666598 0 142100 -0.0065666601 -0.0065666601 -2.2384684e-09 6.1115212e-07 -4.3758629e-07 -1.8028123e-07 -0.0065666601 0 142200 -0.0065666605 -0.0065666605 -2.2281143e-09 6.0790071e-07 -4.3526007e-07 -1.7932498e-07 -0.0065666605 0 142300 -0.0065666609 -0.0065666609 -2.2179188e-09 6.046772e-07 -4.3295387e-07 -1.7837709e-07 -0.0065666609 0 142400 -0.0065666612 -0.0065666612 -2.2078688e-09 6.0148129e-07 -4.3066743e-07 -1.7743747e-07 -0.0065666612 0 142500 -0.0065666616 -0.0065666616 -2.1979696e-09 5.9831269e-07 -4.2840056e-07 -1.7650604e-07 -0.0065666616 0 142600 -0.0065666619 -0.0065666619 -2.1882038e-09 5.9517107e-07 -4.2615302e-07 -1.7558266e-07 -0.0065666619 0 142700 -0.0065666623 -0.0065666623 -2.1785858e-09 5.9205612e-07 -4.2392461e-07 -1.7466727e-07 -0.0065666623 0 142800 -0.0065666626 -0.0065666626 -2.1690961e-09 5.8896759e-07 -4.2171511e-07 -1.7375977e-07 -0.0065666626 0 142900 -0.006566663 -0.006566663 -2.1597436e-09 5.8590516e-07 -4.195243e-07 -1.7286008e-07 -0.006566663 0 143000 -0.0065666633 -0.0065666633 -2.150518e-09 5.8286852e-07 -4.1735198e-07 -1.7196809e-07 -0.0065666633 0 143100 -0.0065666637 -0.0065666637 -2.1414236e-09 5.798574e-07 -4.1519796e-07 -1.7108371e-07 -0.0065666637 0 143200 -0.006566664 -0.006566664 -2.1324452e-09 5.7687153e-07 -4.13062e-07 -1.7020687e-07 -0.006566664 0 143300 -0.0065666643 -0.0065666643 -2.1235774e-09 5.7391062e-07 -4.1094391e-07 -1.6933744e-07 -0.0065666643 0 143400 -0.0065666647 -0.0065666647 -2.1148559e-09 5.7097438e-07 -4.0884354e-07 -1.6847541e-07 -0.0065666647 0 143500 -0.006566665 -0.006566665 -2.1062277e-09 5.6806256e-07 -4.0676061e-07 -1.6762063e-07 -0.006566665 0 143600 -0.0065666653 -0.0065666653 -2.0977103e-09 5.6517489e-07 -4.0469499e-07 -1.6677303e-07 -0.0065666653 0 143700 -0.0065666657 -0.0065666657 -2.0893092e-09 5.6231109e-07 -4.0264648e-07 -1.6593254e-07 -0.0065666657 0 143800 -0.006566666 -0.006566666 -2.0810099e-09 5.5947091e-07 -4.0061487e-07 -1.6509907e-07 -0.006566666 0 143900 -0.0065666663 -0.0065666663 -2.0728186e-09 5.5665409e-07 -3.9859999e-07 -1.6427255e-07 -0.0065666663 0 144000 -0.0065666667 -0.0065666667 -2.0647318e-09 5.5386036e-07 -3.9660166e-07 -1.634529e-07 -0.0065666667 0 144100 -0.006566667 -0.006566667 -2.056743e-09 5.5108949e-07 -3.9461968e-07 -1.6264004e-07 -0.006566667 0 144200 -0.0065666673 -0.0065666673 -2.0488456e-09 5.4834123e-07 -3.9265389e-07 -1.6183388e-07 -0.0065666673 0 144300 -0.0065666676 -0.0065666676 -2.041049e-09 5.4561532e-07 -3.9070411e-07 -1.6103436e-07 -0.0065666676 0 144400 -0.006566668 -0.006566668 -2.0333413e-09 5.4291153e-07 -3.8877015e-07 -1.602414e-07 -0.006566668 0 144500 -0.0065666683 -0.0065666683 -2.025726e-09 5.4022961e-07 -3.8685186e-07 -1.5945493e-07 -0.0065666683 0 144600 -0.0065666686 -0.0065666686 -2.0181993e-09 5.3756932e-07 -3.8494905e-07 -1.5867487e-07 -0.0065666686 0 144700 -0.0065666689 -0.0065666689 -2.0107669e-09 5.3493043e-07 -3.8306157e-07 -1.5790116e-07 -0.0065666689 0 144800 -0.0065666692 -0.0065666692 -2.0034149e-09 5.3231273e-07 -3.8118925e-07 -1.5713372e-07 -0.0065666692 0 144900 -0.0065666696 -0.0065666696 -1.9961468e-09 5.2971596e-07 -3.7933191e-07 -1.5637248e-07 -0.0065666696 0 145000 -0.0065666699 -0.0065666699 -1.9889603e-09 5.2713993e-07 -3.7748943e-07 -1.5561738e-07 -0.0065666699 0 145100 -0.0065666702 -0.0065666702 -1.9818568e-09 5.2458438e-07 -3.756616e-07 -1.5486835e-07 -0.0065666702 0 145200 -0.0065666705 -0.0065666705 -1.974829e-09 5.2204912e-07 -3.7384829e-07 -1.5412532e-07 -0.0065666705 0 145300 -0.0065666708 -0.0065666708 -1.9678807e-09 5.1953392e-07 -3.7204934e-07 -1.5338822e-07 -0.0065666708 0 145400 -0.0065666711 -0.0065666711 -1.9610064e-09 5.1703856e-07 -3.7026459e-07 -1.5265699e-07 -0.0065666711 0 145500 -0.0065666714 -0.0065666714 -1.95421e-09 5.1456286e-07 -3.6849392e-07 -1.5193157e-07 -0.0065666714 0 145600 -0.0065666717 -0.0065666717 -1.9474828e-09 5.1210658e-07 -3.6673713e-07 -1.5121189e-07 -0.0065666717 0 145700 -0.006566672 -0.006566672 -1.940831e-09 5.0966951e-07 -3.649941e-07 -1.504979e-07 -0.006566672 0 145800 -0.0065666723 -0.0065666723 -1.9342447e-09 5.0725149e-07 -3.632647e-07 -1.4978952e-07 -0.0065666723 0 145883 -0.0065666726 -0.0065666726 -1.9289e-09 5.0528275e-07 -3.6185664e-07 -1.4921281e-07 -0.0065666726 0 Loop time of 19.5415 on 1 procs for 4252 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656665842116 -0.00656667256533 -0.00656667256533 Force two-norm initial, final = 1.92379e-06 1.73075e-06 Force max component initial, final = 4.09622e-07 3.61683e-07 Final line search alpha, max atom move = 0.5 1.80842e-07 Iterations, force evaluations = 4252 4253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3779 | 0.3779 | 0.3779 | 0.0 | 1.93 Output | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.01 Modify | 0.0044546 | 0.0044546 | 0.0044546 | 0.0 | 0.02 Other | | 1.306 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145883 -0.0065666143 -0.0065666143 8.6620737e-05 0.0001111158 3.0437357e-07 0.00014844204 -0.0065666143 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145883 -0.0065666143 -0.0065666143 8.6620737e-05 0.0001111158 3.0437357e-07 0.00014844204 -0.0065666143 0 145900 -0.0065666143 -0.0065666143 7.4639496e-06 2.015431e-05 -2.2447077e-05 2.4684616e-05 -0.0065666143 0 146000 -0.0065666146 -0.0065666146 -9.7098467e-11 5.9440283e-07 -4.5346561e-07 -1.4122852e-07 -0.0065666146 0 146100 -0.0065666149 -0.0065666149 -2.2937878e-10 5.3333809e-07 -3.8079575e-07 -1.5323048e-07 -0.0065666149 0 146200 -0.0065666152 -0.0065666152 -2.6137022e-10 5.3015463e-07 -3.7847293e-07 -1.5246581e-07 -0.0065666152 0 146300 -0.0065666155 -0.0065666155 -2.9220736e-10 5.2718811e-07 -3.7637534e-07 -1.516894e-07 -0.0065666155 0 146400 -0.0065666158 -0.0065666158 -3.2218052e-10 5.2425588e-07 -3.7430187e-07 -1.5092055e-07 -0.0065666158 0 146500 -0.0065666161 -0.0065666161 -3.5131548e-10 5.2135674e-07 -3.7225153e-07 -1.5015916e-07 -0.0065666161 0 146600 -0.0065666164 -0.0065666164 -3.7962769e-10 5.1849008e-07 -3.7022384e-07 -1.4940512e-07 -0.0065666164 0 146700 -0.0065666167 -0.0065666167 -4.0714537e-10 5.156553e-07 -3.6821843e-07 -1.4865831e-07 -0.0065666167 0 146800 -0.006566617 -0.006566617 -4.3389457e-10 5.1285181e-07 -3.6623487e-07 -1.4791862e-07 -0.006566617 0 146900 -0.0065666173 -0.0065666173 -4.5988776e-10 5.1007906e-07 -3.6427279e-07 -1.4718593e-07 -0.0065666173 0 147000 -0.0065666176 -0.0065666176 -4.851436e-10 5.0733649e-07 -3.6233178e-07 -1.4646014e-07 -0.0065666176 0 147100 -0.0065666179 -0.0065666179 -5.0969311e-10 5.0462353e-07 -3.6041149e-07 -1.4574112e-07 -0.0065666179 0 147200 -0.0065666182 -0.0065666182 -5.3354654e-10 5.0193967e-07 -3.5851152e-07 -1.4502879e-07 -0.0065666182 0 147300 -0.0065666184 -0.0065666184 -5.5673213e-10 4.9928441e-07 -3.5663155e-07 -1.4432305e-07 -0.0065666184 0 147400 -0.0065666187 -0.0065666187 -5.7924827e-10 4.9665723e-07 -3.547712e-07 -1.4362378e-07 -0.0065666187 0 147500 -0.006566619 -0.006566619 -6.0114468e-10 4.9405761e-07 -3.5293016e-07 -1.4293089e-07 -0.006566619 0 147600 -0.0065666193 -0.0065666193 -6.2241268e-10 4.9148513e-07 -3.5110808e-07 -1.4224429e-07 -0.0065666193 0 147700 -0.0065666196 -0.0065666196 -6.4307766e-10 4.8893927e-07 -3.4930463e-07 -1.4156387e-07 -0.0065666196 0 147800 -0.0065666199 -0.0065666199 -6.631572e-10 4.864196e-07 -3.4751951e-07 -1.4088956e-07 -0.0065666199 0 147900 -0.0065666201 -0.0065666201 -6.8265681e-10 4.8392567e-07 -3.457524e-07 -1.4022124e-07 -0.0065666201 0 148000 -0.0065666204 -0.0065666204 -7.0160268e-10 4.8145705e-07 -3.44003e-07 -1.3955885e-07 -0.0065666204 0 148100 -0.0065666207 -0.0065666207 -7.2001997e-10 4.7901328e-07 -3.4227102e-07 -1.3890231e-07 -0.0065666207 0 148200 -0.006566621 -0.006566621 -7.3790194e-10 4.7659397e-07 -3.4055616e-07 -1.3825152e-07 -0.006566621 0 148300 -0.0065666212 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-2.9850662e-07 -1.2207367e-07 -0.0065666282 0 151100 -0.0065666285 -0.0065666285 -1.0815705e-09 4.1550335e-07 -2.9718811e-07 -1.2155995e-07 -0.0065666285 0 151200 -0.0065666287 -0.0065666287 -1.0888764e-09 4.1366402e-07 -2.958805e-07 -1.2105015e-07 -0.0065666287 0 151300 -0.006566629 -0.006566629 -1.0959575e-09 4.1183995e-07 -2.9458365e-07 -1.2054417e-07 -0.006566629 0 151400 -0.0065666292 -0.0065666292 -1.1028219e-09 4.1003093e-07 -2.932974e-07 -1.20042e-07 -0.0065666292 0 151483 -0.0065666294 -0.0065666294 -1.1082804e-09 4.0855864e-07 -2.9225048e-07 -1.19633e-07 -0.0065666294 0 Loop time of 25.6003 on 1 procs for 5600 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.00656661425618 -0.00656662939778 -0.00656662939778 Force two-norm initial, final = 1.81517e-06 1.54872e-06 Force max component initial, final = 3.9184e-07 3.1594e-07 Final line search alpha, max atom move = 0.5 1.5797e-07 Iterations, force evaluations = 5600 5601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.627 | 22.627 | 22.627 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6758 | 0.6758 | 0.6758 | 0.0 | 2.64 Output | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.01 Modify | 0.022913 | 0.022913 | 0.022913 | 0.0 | 0.09 Other | | 2.273 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151483 -0.0065665711 -0.0065665711 8.6547583e-05 0.00011089931 3.416854e-07 0.00014840176 -0.0065665711 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151483 -0.0065665711 -0.0065665711 8.6547583e-05 0.00011089931 3.416854e-07 0.00014840176 -0.0065665711 0 151500 -0.0065665712 -0.0065665712 7.4585631e-06 2.0032103e-05 -2.2363534e-05 2.470712e-05 -0.0065665712 0 151600 -0.0065665714 -0.0065665714 8.2583305e-10 4.9817863e-07 -3.8409379e-07 -1.1160734e-07 -0.0065665714 0 151700 -0.0065665717 -0.0065665717 6.7969062e-10 4.3780715e-07 -3.1198074e-07 -1.2378733e-07 -0.0065665717 0 151800 -0.0065665719 -0.0065665719 6.3402694e-10 4.3522681e-07 -3.1009798e-07 -1.2322675e-07 -0.0065665719 0 151900 -0.0065665722 -0.0065665722 5.8979469e-10 4.3285874e-07 -3.084367e-07 -1.2265266e-07 -0.0065665722 0 152000 -0.0065665724 -0.0065665724 5.4668106e-10 4.3052061e-07 -3.0679628e-07 -1.2208429e-07 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-0.0065665911 -9.7259498e-10 2.9099993e-07 -2.0824768e-07 -8.5670042e-08 -0.0065665911 0 161300 -0.0065665913 -0.0065665913 -9.7678452e-10 2.8998391e-07 -2.0752563e-07 -8.5388631e-08 -0.0065665913 0 161400 -0.0065665915 -0.0065665915 -9.8086623e-10 2.8897461e-07 -2.0680831e-07 -8.5108892e-08 -0.0065665915 0 161483 -0.0065665916 -0.0065665916 -9.8417546e-10 2.8814193e-07 -2.0621648e-07 -8.4877975e-08 -0.0065665916 0 Loop time of 45.623 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065665711427 -0.0065665915927 -0.00656659159442 Force two-norm initial, final = 1.63903e-06 1.31077e-06 Force max component initial, final = 3.91736e-07 2.47135e-07 Final line search alpha, max atom move = 1 2.47135e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.349 | 41.349 | 41.349 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.212 | 1.212 | 1.212 | 0.0 | 2.66 Output | 0.040583 | 0.040583 | 0.040583 | 0.0 | 0.09 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.27 Other | | 2.897 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161483 -0.0065665913 -0.0065665913 4.426531e-07 -2.9760242e-07 3.9469713e-07 1.2308646e-06 -0.0065665913 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161483 -0.0065665913 -0.0065665913 4.426531e-07 -2.9760242e-07 3.9469713e-07 1.2308646e-06 -0.0065665913 0 161500 -0.0065665913 -0.0065665913 3.7039495e-08 -4.8856104e-09 -7.0335236e-08 1.8633933e-07 -0.0065665913 0 161600 -0.0065665915 -0.0065665915 -9.218552e-10 2.8742686e-07 -2.0556481e-07 -8.4627617e-08 -0.0065665915 0 161700 -0.0065665916 -0.0065665916 -9.2695095e-10 2.8704285e-07 -2.0540477e-07 -8.4418932e-08 -0.0065665916 0 161800 -0.0065665918 -0.0065665918 -9.3262462e-10 2.860314e-07 -2.0468736e-07 -8.4141915e-08 -0.0065665918 0 161900 -0.006566592 -0.006566592 -9.3814232e-10 2.8502554e-07 -2.0397326e-07 -8.3866701e-08 -0.006566592 0 162000 -0.0065665922 -0.0065665922 -9.4351015e-10 2.840269e-07 -2.0326423e-07 -8.3593199e-08 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2.513939e-07 -1.8005996e-07 -7.4524865e-08 -0.0065665981 0 165800 -0.0065665982 -0.0065665982 -1.0653731e-09 2.5061189e-07 -1.7950317e-07 -7.430484e-08 -0.0065665982 0 165900 -0.0065665984 -0.0065665984 -1.0670575e-09 2.4983443e-07 -1.789496e-07 -7.4086004e-08 -0.0065665984 0 166000 -0.0065665985 -0.0065665985 -1.0686819e-09 2.4906148e-07 -1.783992e-07 -7.3868328e-08 -0.0065665985 0 166100 -0.0065665987 -0.0065665987 -1.0702497e-09 2.4829296e-07 -1.7785192e-07 -7.3651787e-08 -0.0065665987 0 166200 -0.0065665988 -0.0065665988 -1.0717677e-09 2.4752885e-07 -1.7730777e-07 -7.3436389e-08 -0.0065665988 0 166300 -0.006566599 -0.006566599 -1.0732265e-09 2.4676912e-07 -1.7676668e-07 -7.3222116e-08 -0.006566599 0 166400 -0.0065665991 -0.0065665991 -1.0746506e-09 2.4601368e-07 -1.7622865e-07 -7.3008981e-08 -0.0065665991 0 166500 -0.0065665993 -0.0065665993 -1.0760185e-09 2.4526253e-07 -1.7569364e-07 -7.2796942e-08 -0.0065665993 0 166600 -0.0065665994 -0.0065665994 -1.0773408e-09 2.4451561e-07 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-0.0065666058 -1.1020644e-09 2.141337e-07 -1.5350167e-07 -6.3938224e-08 -0.0065666058 0 171300 -0.006566606 -0.006566606 -1.1020623e-09 2.1354866e-07 -1.5308427e-07 -6.3770581e-08 -0.006566606 0 171400 -0.0065666061 -0.0065666061 -1.1020337e-09 2.1296646e-07 -1.5266886e-07 -6.3603696e-08 -0.0065666061 0 171483 -0.0065666062 -0.0065666062 -1.1019989e-09 2.1248535e-07 -1.5232558e-07 -6.3465764e-08 -0.0065666062 0 Loop time of 45.867 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656659127375 -0.00656660619129 -0.00656660619259 Force two-norm initial, final = 1.31089e-06 1.13986e-06 Force max component initial, final = 2.47135e-07 2.04344e-07 Final line search alpha, max atom move = 1 2.04344e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.26 | 41.26 | 41.26 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1167 | 1.1167 | 1.1167 | 0.0 | 2.43 Output | 0.034531 | 0.034531 | 0.034531 | 0.0 | 0.08 Modify | 0.083949 | 0.083949 | 0.083949 | 0.0 | 0.18 Other | | 3.372 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171483 -0.0065666064 -0.0065666064 -2.1946465e-07 5.0055448e-07 -4.4783933e-07 -7.1110909e-07 -0.0065666064 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171483 -0.0065666064 -0.0065666064 -2.1946465e-07 5.0055448e-07 -4.4783933e-07 -7.1110909e-07 -0.0065666064 0 171500 -0.0065666064 -0.0065666064 -1.9820943e-08 3.5645525e-07 -2.1898445e-07 -1.9693363e-07 -0.0065666064 0 171600 -0.0065666065 -0.0065666065 -1.1384348e-09 2.1158476e-07 -1.5176175e-07 -6.3238315e-08 -0.0065666065 0 171700 -0.0065666066 -0.0065666066 -1.1377033e-09 2.1071289e-07 -1.5108499e-07 -6.3041016e-08 -0.0065666066 0 171800 -0.0065666068 -0.0065666068 -1.1366203e-09 2.1015558e-07 -1.5068642e-07 -6.2879014e-08 -0.0065666068 0 171900 -0.0065666069 -0.0065666069 -1.1355697e-09 2.0960131e-07 -1.5029036e-07 -6.2717663e-08 -0.0065666069 0 172000 -0.006566607 -0.006566607 -1.1345268e-09 2.0904932e-07 -1.4989591e-07 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-5.246212e-08 -0.0065666156 0 179400 -0.0065666157 -0.0065666157 -1.0748204e-09 1.7389274e-07 -1.2477376e-07 -5.2343439e-08 -0.0065666157 0 179500 -0.0065666158 -0.0065666158 -1.0740688e-09 1.7348618e-07 -1.2448317e-07 -5.222522e-08 -0.0065666158 0 179600 -0.0065666159 -0.0065666159 -1.0733202e-09 1.7308123e-07 -1.2419374e-07 -5.2107455e-08 -0.0065666159 0 179700 -0.006566616 -0.006566616 -1.0725655e-09 1.7267786e-07 -1.2390541e-07 -5.1990145e-08 -0.006566616 0 179800 -0.0065666161 -0.0065666161 -1.0718153e-09 1.7227609e-07 -1.2361824e-07 -5.1873295e-08 -0.0065666161 0 179900 -0.0065666163 -0.0065666163 -1.0710627e-09 1.7187587e-07 -1.2333217e-07 -5.175689e-08 -0.0065666163 0 180000 -0.0065666164 -0.0065666164 -1.0703152e-09 1.7147724e-07 -1.2304724e-07 -5.1640945e-08 -0.0065666164 0 180100 -0.0065666165 -0.0065666165 -1.0695618e-09 1.7108016e-07 -1.2276342e-07 -5.1525433e-08 -0.0065666165 0 180200 -0.0065666166 -0.0065666166 -1.0688075e-09 1.7068464e-07 -1.2248069e-07 -5.1410367e-08 -0.0065666166 0 180300 -0.0065666167 -0.0065666167 -1.0680541e-09 1.7029066e-07 -1.2219908e-07 -5.1295745e-08 -0.0065666167 0 180400 -0.0065666168 -0.0065666168 -1.0673019e-09 1.6989821e-07 -1.2191855e-07 -5.1181566e-08 -0.0065666168 0 180500 -0.0065666169 -0.0065666169 -1.0665452e-09 1.6950729e-07 -1.2163911e-07 -5.1067814e-08 -0.0065666169 0 180600 -0.006566617 -0.006566617 -1.0657924e-09 1.6911788e-07 -1.2136076e-07 -5.09545e-08 -0.006566617 0 180700 -0.0065666171 -0.0065666171 -1.0650307e-09 1.6873e-07 -1.2108348e-07 -5.0841613e-08 -0.0065666171 0 180800 -0.0065666172 -0.0065666172 -1.0642797e-09 1.683436e-07 -1.2080727e-07 -5.0729172e-08 -0.0065666172 0 180900 -0.0065666173 -0.0065666173 -1.0635168e-09 1.6795872e-07 -1.2053213e-07 -5.0617138e-08 -0.0065666173 0 181000 -0.0065666174 -0.0065666174 -1.0627623e-09 1.6757531e-07 -1.2025805e-07 -5.0505542e-08 -0.0065666174 0 181100 -0.0065666175 -0.0065666175 -1.0620075e-09 1.6719338e-07 -1.1998503e-07 -5.039437e-08 -0.0065666175 0 181200 -0.0065666176 -0.0065666176 -1.0612453e-09 1.6681292e-07 -1.1971305e-07 -5.0283607e-08 -0.0065666176 0 181300 -0.0065666177 -0.0065666177 -1.06048e-09 1.6643394e-07 -1.1944211e-07 -5.0173267e-08 -0.0065666177 0 181400 -0.0065666178 -0.0065666178 -1.0597199e-09 1.6605641e-07 -1.1917222e-07 -5.0063347e-08 -0.0065666178 0 181483 -0.0065666179 -0.0065666179 -1.0590919e-09 1.6574414e-07 -1.18949e-07 -4.997242e-08 -0.0065666179 0 Loop time of 45.7709 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656660635033 -0.00656661790933 -0.00656661791036 Force two-norm initial, final = 1.13981e-06 1.0153e-06 Force max component initial, final = 2.04344e-07 1.76175e-07 Final line search alpha, max atom move = 1 1.76175e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.393 | 41.393 | 41.393 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1604 | 1.1604 | 1.1604 | 0.0 | 2.54 Output | 0.0037594 | 0.0037594 | 0.0037594 | 0.0 | 0.01 Modify | 0.051861 | 0.051861 | 0.051861 | 0.0 | 0.11 Other | | 3.162 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181483 -0.0065666178 -0.0065666178 1.0849043e-07 2.1315069e-08 2.9207019e-08 2.7494919e-07 -0.0065666178 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181483 -0.0065666178 -0.0065666178 1.0849043e-07 2.1315069e-08 2.9207019e-08 2.7494919e-07 -0.0065666178 0 181500 -0.0065666178 -0.0065666178 8.3305845e-09 9.3429045e-08 -8.5464492e-08 1.70272e-08 -0.0065666178 0 181600 -0.006566618 -0.006566618 -1.0413883e-09 1.6541488e-07 -1.1867769e-07 -4.9861349e-08 -0.006566618 0 181700 -0.0065666181 -0.0065666181 -1.0409579e-09 1.6519112e-07 -1.1854487e-07 -4.9769129e-08 -0.0065666181 0 181800 -0.0065666182 -0.0065666182 -1.0406795e-09 1.6481246e-07 -1.1827458e-07 -4.965992e-08 -0.0065666182 0 181900 -0.0065666183 -0.0065666183 -1.0403962e-09 1.6443502e-07 -1.1800503e-07 -4.9551182e-08 -0.0065666183 0 182000 -0.0065666184 -0.0065666184 -1.0400973e-09 1.640592e-07 -1.1773662e-07 -4.9442872e-08 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-1.0649316e-07 -4.4880217e-08 -0.0065666228 0 186700 -0.0065666229 -0.0065666229 -1.014799e-09 1.48015e-07 -1.062701e-07 -4.47893e-08 -0.0065666229 0 186800 -0.006566623 -0.006566623 -1.0141184e-09 1.4770422e-07 -1.0604787e-07 -4.4698708e-08 -0.006566623 0 186900 -0.0065666231 -0.0065666231 -1.0134343e-09 1.4739458e-07 -1.0582644e-07 -4.4608439e-08 -0.0065666231 0 187000 -0.0065666232 -0.0065666232 -1.0127519e-09 1.4708606e-07 -1.0560583e-07 -4.4518489e-08 -0.0065666232 0 187100 -0.0065666233 -0.0065666233 -1.0120554e-09 1.4677869e-07 -1.0538601e-07 -4.442884e-08 -0.0065666233 0 187200 -0.0065666234 -0.0065666234 -1.0113635e-09 1.4647243e-07 -1.05167e-07 -4.4339517e-08 -0.0065666234 0 187300 -0.0065666235 -0.0065666235 -1.010666e-09 1.4616729e-07 -1.0494878e-07 -4.4250503e-08 -0.0065666235 0 187400 -0.0065666236 -0.0065666236 -1.0099668e-09 1.4586326e-07 -1.0473135e-07 -4.4161804e-08 -0.0065666236 0 187500 -0.0065666237 -0.0065666237 -1.0092668e-09 1.4556029e-07 -1.0451469e-07 -4.4073405e-08 -0.0065666237 0 187600 -0.0065666238 -0.0065666238 -1.0085625e-09 1.4525846e-07 -1.0429883e-07 -4.398532e-08 -0.0065666238 0 187700 -0.0065666238 -0.0065666238 -1.0078516e-09 1.4495771e-07 -1.0408374e-07 -4.3897532e-08 -0.0065666238 0 187800 -0.0065666239 -0.0065666239 -1.0071474e-09 1.4465803e-07 -1.0386941e-07 -4.3810061e-08 -0.0065666239 0 187900 -0.006566624 -0.006566624 -1.0064315e-09 1.4435944e-07 -1.0365585e-07 -4.3722879e-08 -0.006566624 0 188000 -0.0065666241 -0.0065666241 -1.00572e-09 1.4406192e-07 -1.0344306e-07 -4.3636014e-08 -0.0065666241 0 188100 -0.0065666242 -0.0065666242 -1.0049956e-09 1.4376546e-07 -1.0323102e-07 -4.3549428e-08 -0.0065666242 0 188200 -0.0065666243 -0.0065666243 -1.0042798e-09 1.4347005e-07 -1.0301973e-07 -4.3463153e-08 -0.0065666243 0 188300 -0.0065666244 -0.0065666244 -1.0035632e-09 1.431757e-07 -1.028092e-07 -4.3377181e-08 -0.0065666244 0 188400 -0.0065666245 -0.0065666245 -1.002839e-09 1.428824e-07 -1.0259941e-07 -4.3291506e-08 -0.0065666245 0 188500 -0.0065666246 -0.0065666246 -1.0021071e-09 1.4259013e-07 -1.0239036e-07 -4.3206088e-08 -0.0065666246 0 188600 -0.0065666247 -0.0065666247 -1.0013867e-09 1.4229889e-07 -1.0218206e-07 -4.3120991e-08 -0.0065666247 0 188700 -0.0065666247 -0.0065666247 -1.0006547e-09 1.4200869e-07 -1.0197447e-07 -4.3036184e-08 -0.0065666247 0 188800 -0.0065666248 -0.0065666248 -9.9991292e-10 1.4171953e-07 -1.0176762e-07 -4.2951645e-08 -0.0065666248 0 188900 -0.0065666249 -0.0065666249 -9.9918723e-10 1.4143136e-07 -1.015615e-07 -4.2867421e-08 -0.0065666249 0 189000 -0.006566625 -0.006566625 -9.9845193e-10 1.411442e-07 -1.0135609e-07 -4.2783466e-08 -0.006566625 0 189100 -0.0065666251 -0.0065666251 -9.9771302e-10 1.4085807e-07 -1.011514e-07 -4.2699804e-08 -0.0065666251 0 189200 -0.0065666252 -0.0065666252 -9.9697185e-10 1.4057293e-07 -1.0094743e-07 -4.2616417e-08 -0.0065666252 0 189300 -0.0065666253 -0.0065666253 -9.9623437e-10 1.4028878e-07 -1.0074416e-07 -4.2533317e-08 -0.0065666253 0 189400 -0.0065666254 -0.0065666254 -9.9548693e-10 1.4000562e-07 -1.0054159e-07 -4.245049e-08 -0.0065666254 0 189500 -0.0065666255 -0.0065666255 -9.9474658e-10 1.3972345e-07 -1.0033974e-07 -4.2367952e-08 -0.0065666255 0 189600 -0.0065666255 -0.0065666255 -9.9400459e-10 1.3944226e-07 -1.0013859e-07 -4.2285685e-08 -0.0065666255 0 189700 -0.0065666256 -0.0065666256 -9.9325821e-10 1.3916204e-07 -9.9938125e-08 -4.220369e-08 -0.0065666256 0 189800 -0.0065666257 -0.0065666257 -9.9251455e-10 1.388828e-07 -9.9738359e-08 -4.2121984e-08 -0.0065666257 0 189900 -0.0065666258 -0.0065666258 -9.9176812e-10 1.3860452e-07 -9.953928e-08 -4.204054e-08 -0.0065666258 0 190000 -0.0065666259 -0.0065666259 -9.9100739e-10 1.383272e-07 -9.9340863e-08 -4.1959363e-08 -0.0065666259 0 190100 -0.006566626 -0.006566626 -9.9025738e-10 1.3805082e-07 -9.9143137e-08 -4.1878459e-08 -0.006566626 0 190200 -0.0065666261 -0.0065666261 -9.8950706e-10 1.3777542e-07 -9.8946104e-08 -4.1797834e-08 -0.0065666261 0 190300 -0.0065666262 -0.0065666262 -9.8874958e-10 1.3750095e-07 -9.8749728e-08 -4.1717468e-08 -0.0065666262 0 190400 -0.0065666262 -0.0065666262 -9.8799176e-10 1.3722742e-07 -9.8554024e-08 -4.1637367e-08 -0.0065666262 0 190500 -0.0065666263 -0.0065666263 -9.8723444e-10 1.3695482e-07 -9.8358986e-08 -4.1557538e-08 -0.0065666263 0 190600 -0.0065666264 -0.0065666264 -9.8647708e-10 1.3668314e-07 -9.816461e-08 -4.1477963e-08 -0.0065666264 0 190700 -0.0065666265 -0.0065666265 -9.8571721e-10 1.3641241e-07 -9.7970904e-08 -4.1398657e-08 -0.0065666265 0 190800 -0.0065666266 -0.0065666266 -9.8496261e-10 1.3614258e-07 -9.7777856e-08 -4.1319616e-08 -0.0065666266 0 190900 -0.0065666267 -0.0065666267 -9.8419984e-10 1.3587368e-07 -9.7585447e-08 -4.1240831e-08 -0.0065666267 0 191000 -0.0065666268 -0.0065666268 -9.8343872e-10 1.3560568e-07 -9.7393695e-08 -4.1162305e-08 -0.0065666268 0 191100 -0.0065666268 -0.0065666268 -9.8267495e-10 1.3533861e-07 -9.7202589e-08 -4.1084044e-08 -0.0065666268 0 191200 -0.0065666269 -0.0065666269 -9.8191933e-10 1.350724e-07 -9.7012128e-08 -4.1006032e-08 -0.0065666269 0 191300 -0.006566627 -0.006566627 -9.8114649e-10 1.3480712e-07 -9.6822287e-08 -4.0928274e-08 -0.006566627 0 191400 -0.0065666271 -0.0065666271 -9.8038292e-10 1.3454273e-07 -9.6633108e-08 -4.0850771e-08 -0.0065666271 0 191483 -0.0065666272 -0.0065666272 -9.7975012e-10 1.3432395e-07 -9.6476567e-08 -4.0786634e-08 -0.0065666272 0 Loop time of 45.6522 on 1 procs for 10000 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656661783127 -0.00656662716275 -0.00656662716359 Force two-norm initial, final = 1.01532e-06 9.19854e-07 Force max component initial, final = 1.76175e-07 1.53278e-07 Final line search alpha, max atom move = 1 1.53278e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.059 | 41.059 | 41.059 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2105 | 1.2105 | 1.2105 | 0.0 | 2.65 Output | 0.019591 | 0.019591 | 0.019591 | 0.0 | 0.04 Modify | 0.064565 | 0.064565 | 0.064565 | 0.0 | 0.14 Other | | 3.299 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191483 -0.0065666272 -0.0065666272 -5.5469688e-08 2.0612698e-07 -1.7013006e-07 -2.0240598e-07 -0.0065666272 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191483 -0.0065666272 -0.0065666272 -5.5469688e-08 2.0612698e-07 -1.7013006e-07 -2.0240598e-07 -0.0065666272 0 191500 -0.0065666272 -0.0065666272 -5.6508834e-09 1.7020437e-07 -1.1306345e-07 -7.4093573e-08 -0.0065666272 0 191600 -0.0065666273 -0.0065666273 -9.8825537e-10 1.3396077e-07 -9.6236867e-08 -4.0688673e-08 -0.0065666273 0 191700 -0.0065666274 -0.0065666274 -9.8732228e-10 1.336247e-07 -9.5982957e-08 -4.0603711e-08 -0.0065666274 0 191800 -0.0065666275 -0.0065666275 -9.8630734e-10 1.3336725e-07 -9.5798506e-08 -4.0527662e-08 -0.0065666275 0 191900 -0.0065666276 -0.0065666276 -9.8530327e-10 1.3311075e-07 -9.5614814e-08 -4.0451843e-08 -0.0065666276 0 192000 -0.0065666276 -0.0065666276 -9.8430095e-10 1.3285501e-07 -9.5431666e-08 -4.0376248e-08 -0.0065666276 0 192100 -0.0065666277 -0.0065666277 -9.8330002e-10 1.3260004e-07 -9.5249057e-08 -4.0300883e-08 -0.0065666277 0 192200 -0.0065666278 -0.0065666278 -9.8231724e-10 1.3234582e-07 -9.5067008e-08 -4.0225767e-08 -0.0065666278 0 192300 -0.0065666279 -0.0065666279 -9.81338e-10 1.3209235e-07 -9.4885489e-08 -4.0150873e-08 -0.0065666279 0 192400 -0.006566628 -0.006566628 -9.8035435e-10 1.3183964e-07 -9.4704503e-08 -4.00762e-08 -0.006566628 0 192500 -0.0065666281 -0.0065666281 -9.7938483e-10 1.3158768e-07 -9.4524068e-08 -4.0001767e-08 -0.0065666281 0 192600 -0.0065666281 -0.0065666281 -9.784264e-10 1.3133646e-07 -9.4344179e-08 -3.992756e-08 -0.0065666281 0 192700 -0.0065666282 -0.0065666282 -9.7746252e-10 1.3108601e-07 -9.416482e-08 -3.9853577e-08 -0.0065666282 0 192800 -0.0065666283 -0.0065666283 -9.7650877e-10 1.308363e-07 -9.3985998e-08 -3.9779827e-08 -0.0065666283 0 192900 -0.0065666284 -0.0065666284 -9.7556266e-10 1.3058735e-07 -9.3807717e-08 -3.9706318e-08 -0.0065666284 0 193000 -0.0065666285 -0.0065666285 -9.7461342e-10 1.3033914e-07 -9.3629974e-08 -3.9633005e-08 -0.0065666285 0 193100 -0.0065666286 -0.0065666286 -9.7366643e-10 1.3009167e-07 -9.3452761e-08 -3.9559911e-08 -0.0065666286 0 193200 -0.0065666286 -0.0065666286 -9.7273121e-10 1.2984495e-07 -9.3276082e-08 -3.9487066e-08 -0.0065666286 0 193300 -0.0065666287 -0.0065666287 -9.7180071e-10 1.2959898e-07 -9.3099939e-08 -3.9414447e-08 -0.0065666287 0 193400 -0.0065666288 -0.0065666288 -9.7087512e-10 1.2935374e-07 -9.2924324e-08 -3.9342042e-08 -0.0065666288 0 193500 -0.0065666289 -0.0065666289 -9.6995494e-10 1.2910924e-07 -9.2749241e-08 -3.9269867e-08 -0.0065666289 0 193600 -0.006566629 -0.006566629 -9.6903548e-10 1.2886548e-07 -9.2574686e-08 -3.9197903e-08 -0.006566629 0 193700 -0.006566629 -0.006566629 -9.6812383e-10 1.2862245e-07 -9.240066e-08 -3.9126166e-08 -0.006566629 0 193800 -0.0065666291 -0.0065666291 -9.6720937e-10 1.2838017e-07 -9.2227161e-08 -3.9054642e-08 -0.0065666291 0 193900 -0.0065666292 -0.0065666292 -9.6630381e-10 1.2813861e-07 -9.2054185e-08 -3.898334e-08 -0.0065666292 0 194000 -0.0065666293 -0.0065666293 -9.6540311e-10 1.2789779e-07 -9.1881739e-08 -3.8912256e-08 -0.0065666293 0 194100 -0.0065666294 -0.0065666294 -9.6450256e-10 1.276577e-07 -9.1709819e-08 -3.884139e-08 -0.0065666294 0 194200 -0.0065666294 -0.0065666294 -9.6360107e-10 1.2741833e-07 -9.1538398e-08 -3.8770738e-08 -0.0065666294 0 194300 -0.0065666295 -0.0065666295 -9.6270462e-10 1.2717969e-07 -9.1367503e-08 -3.8700303e-08 -0.0065666295 0 194400 -0.0065666296 -0.0065666296 -9.6181289e-10 1.2694178e-07 -9.1197136e-08 -3.8630079e-08 -0.0065666296 0 194500 -0.0065666297 -0.0065666297 -9.6092466e-10 1.2670459e-07 -9.1027287e-08 -3.8560076e-08 -0.0065666297 0 194600 -0.0065666298 -0.0065666298 -9.6004436e-10 1.264681e-07 -9.0857945e-08 -3.8490286e-08 -0.0065666298 0 194700 -0.0065666298 -0.0065666298 -9.5915892e-10 1.2623234e-07 -9.0689121e-08 -3.8420699e-08 -0.0065666298 0 194800 -0.0065666299 -0.0065666299 -9.5827647e-10 1.259973e-07 -9.0520806e-08 -3.8351326e-08 -0.0065666299 0 194900 -0.00656663 -0.00656663 -9.5739945e-10 1.2576297e-07 -9.0353008e-08 -3.8282166e-08 -0.00656663 0 195000 -0.0065666301 -0.0065666301 -9.5652712e-10 1.2552934e-07 -9.0185705e-08 -3.821322e-08 -0.0065666301 0 195100 -0.0065666302 -0.0065666302 -9.5565121e-10 1.2529645e-07 -9.0018918e-08 -3.8144481e-08 -0.0065666302 0 195200 -0.0065666302 -0.0065666302 -9.5478535e-10 1.2506424e-07 -8.9852641e-08 -3.8075953e-08 -0.0065666302 0 195300 -0.0065666303 -0.0065666303 -9.5391437e-10 1.2483275e-07 -8.9686862e-08 -3.8007628e-08 -0.0065666303 0 195400 -0.0065666304 -0.0065666304 -9.5305298e-10 1.2460194e-07 -8.9521597e-08 -3.7939506e-08 -0.0065666304 0 195500 -0.0065666305 -0.0065666305 -9.5219233e-10 1.2437183e-07 -8.9356819e-08 -3.7871593e-08 -0.0065666305 0 195600 -0.0065666306 -0.0065666306 -9.5132769e-10 1.2414245e-07 -8.9192544e-08 -3.7803886e-08 -0.0065666306 0 195700 -0.0065666306 -0.0065666306 -9.5046976e-10 1.2391374e-07 -8.9028764e-08 -3.7736381e-08 -0.0065666306 0 195800 -0.0065666307 -0.0065666307 -9.4961607e-10 1.2368574e-07 -8.8865493e-08 -3.7669095e-08 -0.0065666307 0 195900 -0.0065666308 -0.0065666308 -9.4875946e-10 1.2345842e-07 -8.8702709e-08 -3.7601989e-08 -0.0065666308 0 196000 -0.0065666309 -0.0065666309 -9.4790751e-10 1.2323178e-07 -8.854041e-08 -3.7535097e-08 -0.0065666309 0 196100 -0.006566631 -0.006566631 -9.4704979e-10 1.2300585e-07 -8.8378602e-08 -3.7468395e-08 -0.006566631 0 196200 -0.006566631 -0.006566631 -9.4620242e-10 1.227806e-07 -8.8217297e-08 -3.7401906e-08 -0.006566631 0 196300 -0.0065666311 -0.0065666311 -9.4535365e-10 1.2255601e-07 -8.8056465e-08 -3.7335607e-08 -0.0065666311 0 196400 -0.0065666312 -0.0065666312 -9.4450771e-10 1.2233212e-07 -8.7896127e-08 -3.7269512e-08 -0.0065666312 0 196500 -0.0065666313 -0.0065666313 -9.4366348e-10 1.2210889e-07 -8.7736262e-08 -3.7203614e-08 -0.0065666313 0 196600 -0.0065666313 -0.0065666313 -9.4282152e-10 1.2188635e-07 -8.75769e-08 -3.7137918e-08 -0.0065666313 0 196700 -0.0065666314 -0.0065666314 -9.4198208e-10 1.2166447e-07 -8.7418009e-08 -3.7072411e-08 -0.0065666314 0 196800 -0.0065666315 -0.0065666315 -9.4113844e-10 1.2144328e-07 -8.7259595e-08 -3.70071e-08 -0.0065666315 0 196900 -0.0065666316 -0.0065666316 -9.4029638e-10 1.2122275e-07 -8.7101656e-08 -3.6941981e-08 -0.0065666316 0 197000 -0.0065666316 -0.0065666316 -9.3946568e-10 1.2100287e-07 -8.6944196e-08 -3.6877068e-08 -0.0065666316 0 197100 -0.0065666317 -0.0065666317 -9.3863118e-10 1.2078366e-07 -8.6787208e-08 -3.6812343e-08 -0.0065666317 0 197200 -0.0065666318 -0.0065666318 -9.3779444e-10 1.2056512e-07 -8.6630694e-08 -3.6747807e-08 -0.0065666318 0 197300 -0.0065666319 -0.0065666319 -9.369626e-10 1.2034724e-07 -8.6474658e-08 -3.6683467e-08 -0.0065666319 0 197400 -0.006566632 -0.006566632 -9.3612805e-10 1.2013e-07 -8.6319079e-08 -3.661931e-08 -0.006566632 0 197500 -0.006566632 -0.006566632 -9.3529945e-10 1.1991342e-07 -8.6163972e-08 -3.6555347e-08 -0.006566632 0 197600 -0.0065666321 -0.0065666321 -9.344692e-10 1.1969751e-07 -8.6009334e-08 -3.6491579e-08 -0.0065666321 0 197700 -0.0065666322 -0.0065666322 -9.3364099e-10 1.1948223e-07 -8.5855154e-08 -3.6427997e-08 -0.0065666322 0 197800 -0.0065666323 -0.0065666323 -9.3280732e-10 1.1926759e-07 -8.5701421e-08 -3.6364596e-08 -0.0065666323 0 197900 -0.0065666323 -0.0065666323 -9.3198424e-10 1.1905361e-07 -8.5548172e-08 -3.6301386e-08 -0.0065666323 0 198000 -0.0065666324 -0.0065666324 -9.3116092e-10 1.1884026e-07 -8.5395381e-08 -3.6238364e-08 -0.0065666324 0 198100 -0.0065666325 -0.0065666325 -9.3033687e-10 1.1862755e-07 -8.5243033e-08 -3.6175528e-08 -0.0065666325 0 198200 -0.0065666326 -0.0065666326 -9.2951463e-10 1.1841548e-07 -8.5091149e-08 -3.6112878e-08 -0.0065666326 0 198300 -0.0065666326 -0.0065666326 -9.2868716e-10 1.1820406e-07 -8.4939715e-08 -3.6050402e-08 -0.0065666326 0 198400 -0.0065666327 -0.0065666327 -9.2787266e-10 1.1799324e-07 -8.4788736e-08 -3.5988126e-08 -0.0065666327 0 198500 -0.0065666328 -0.0065666328 -9.2704896e-10 1.1778308e-07 -8.4638207e-08 -3.5926019e-08 -0.0065666328 0 198600 -0.0065666329 -0.0065666329 -9.2623204e-10 1.1757354e-07 -8.448813e-08 -3.5864105e-08 -0.0065666329 0 198700 -0.0065666329 -0.0065666329 -9.2541776e-10 1.173646e-07 -8.4338488e-08 -3.5802365e-08 -0.0065666329 0 198800 -0.006566633 -0.006566633 -9.2459645e-10 1.1715631e-07 -8.4189288e-08 -3.5740811e-08 -0.006566633 0 198900 -0.0065666331 -0.0065666331 -9.2378414e-10 1.1694863e-07 -8.4040547e-08 -3.5679439e-08 -0.0065666331 0 199000 -0.0065666332 -0.0065666332 -9.2295692e-10 1.1674157e-07 -8.3892235e-08 -3.5618203e-08 -0.0065666332 0 199100 -0.0065666332 -0.0065666332 -9.2214115e-10 1.1653512e-07 -8.3744367e-08 -3.5557178e-08 -0.0065666332 0 199200 -0.0065666333 -0.0065666333 -9.2133535e-10 1.1632929e-07 -8.3596939e-08 -3.5496354e-08 -0.0065666333 0 199300 -0.0065666334 -0.0065666334 -9.2051787e-10 1.1612407e-07 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-3.4897515e-08 -0.006566634 0 200300 -0.0065666341 -0.0065666341 -9.1242239e-10 1.1410496e-07 -8.2003645e-08 -3.4838581e-08 -0.0065666341 0 200400 -0.0065666342 -0.0065666342 -9.1163119e-10 1.1390628e-07 -8.1861358e-08 -3.4779816e-08 -0.0065666342 0 200500 -0.0065666343 -0.0065666343 -9.1081522e-10 1.1370822e-07 -8.1719455e-08 -3.472121e-08 -0.0065666343 0 200600 -0.0065666343 -0.0065666343 -9.1001331e-10 1.1351073e-07 -8.1577987e-08 -3.4662779e-08 -0.0065666343 0 200700 -0.0065666344 -0.0065666344 -9.0920948e-10 1.1331381e-07 -8.1436926e-08 -3.4604515e-08 -0.0065666344 0 200800 -0.0065666345 -0.0065666345 -9.084054e-10 1.1311748e-07 -8.1296281e-08 -3.4546414e-08 -0.0065666345 0 200900 -0.0065666345 -0.0065666345 -9.076041e-10 1.1292171e-07 -8.1156049e-08 -3.4488478e-08 -0.0065666345 0 201000 -0.0065666346 -0.0065666346 -9.068039e-10 1.1272652e-07 -8.1016215e-08 -3.4430717e-08 -0.0065666346 0 201100 -0.0065666347 -0.0065666347 -9.0599887e-10 1.125319e-07 -8.0876795e-08 -3.4373102e-08 -0.0065666347 0 201200 -0.0065666348 -0.0065666348 -9.0519642e-10 1.1233785e-07 -8.0737776e-08 -3.4315663e-08 -0.0065666348 0 201300 -0.0065666348 -0.0065666348 -9.0439279e-10 1.1214436e-07 -8.0599156e-08 -3.4258386e-08 -0.0065666348 0 201400 -0.0065666349 -0.0065666349 -9.0360166e-10 1.1195143e-07 -8.0460958e-08 -3.4201278e-08 -0.0065666349 0 201483 -0.006566635 -0.006566635 -9.0293348e-10 1.1179174e-07 -8.034655e-08 -3.4153987e-08 -0.006566635 0 Loop time of 45.6595 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656662720292 -0.00656663495964 -0.00656663496035 Force two-norm initial, final = 9.19844e-07 8.43804e-07 Force max component initial, final = 1.53278e-07 1.34675e-07 Final line search alpha, max atom move = 1 1.34675e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.046 | 41.046 | 41.046 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1815 | 1.1815 | 1.1815 | 0.0 | 2.59 Output | 0.023631 | 0.023631 | 0.023631 | 0.0 | 0.05 Modify | 0.030732 | 0.030732 | 0.030732 | 0.0 | 0.07 Other | | 3.378 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201483 -0.0065666349 -0.0065666349 2.6334671e-08 7.5914737e-08 -4.3545893e-08 4.6635167e-08 -0.0065666349 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201483 -0.0065666349 -0.0065666349 2.6334671e-08 7.5914737e-08 -4.3545893e-08 4.6635167e-08 -0.0065666349 0 201500 -0.006566635 -0.006566635 1.4315822e-09 9.3804925e-08 -7.2022539e-08 -1.7487639e-08 -0.006566635 0 201600 -0.006566635 -0.006566635 -8.9795728e-10 1.1159378e-07 -8.0196169e-08 -3.4091483e-08 -0.006566635 0 201700 -0.0065666351 -0.0065666351 -8.9723818e-10 1.1143969e-07 -8.009244e-08 -3.4038963e-08 -0.0065666351 0 201800 -0.0065666352 -0.0065666352 -8.9656349e-10 1.1124729e-07 -7.9954718e-08 -3.3982264e-08 -0.0065666352 0 201900 -0.0065666352 -0.0065666352 -8.9588331e-10 1.1105541e-07 -7.9817314e-08 -3.3925742e-08 -0.0065666352 0 202000 -0.0065666353 -0.0065666353 -8.952033e-10 1.1086411e-07 -7.9680341e-08 -3.3869383e-08 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-0.0065666414 -0.0065666414 -8.2687261e-10 9.5460412e-08 -6.8641978e-08 -2.9299052e-08 -0.0065666414 0 211300 -0.0065666414 -0.0065666414 -8.2610845e-10 9.5313586e-08 -6.8536683e-08 -2.9255228e-08 -0.0065666414 0 211400 -0.0065666415 -0.0065666415 -8.2535515e-10 9.5167135e-08 -6.8431681e-08 -2.9211519e-08 -0.0065666415 0 211483 -0.0065666415 -0.0065666415 -8.2472767e-10 9.5045861e-08 -6.834472e-08 -2.9175324e-08 -0.0065666415 0 Loop time of 45.4434 on 1 procs for 10000 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.0065666349407 -0.00656664153105 -0.00656664153166 Force two-norm initial, final = 8.43808e-07 7.81401e-07 Force max component initial, final = 1.34675e-07 1.21999e-07 Final line search alpha, max atom move = 1 1.21999e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.443 | 40.443 | 40.443 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3072 | 1.3072 | 1.3072 | 0.0 | 2.88 Output | 0.01957 | 0.01957 | 0.01957 | 0.0 | 0.04 Modify | 0.083939 | 0.083939 | 0.083939 | 0.0 | 0.18 Other | | 3.59 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211483 -0.0065666415 -0.0065666415 -1.4412636e-08 1.1293745e-07 -8.6696526e-08 -6.9478835e-08 -0.0065666415 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211483 -0.0065666415 -0.0065666415 -1.4412636e-08 1.1293745e-07 -8.6696526e-08 -6.9478835e-08 -0.0065666415 0 211500 -0.0065666416 -0.0065666416 -1.989568e-09 1.0397514e-07 -7.2465754e-08 -3.7478089e-08 -0.0065666416 0 211600 -0.0065666416 -0.0065666416 -8.2632979e-10 9.4861351e-08 -6.8217766e-08 -2.9122575e-08 -0.0065666416 0 211700 -0.0065666417 -0.0065666417 -8.2553604e-10 9.4697524e-08 -6.8096982e-08 -2.9077149e-08 -0.0065666417 0 211800 -0.0065666417 -0.0065666417 -8.2471082e-10 9.4553445e-08 -6.7993594e-08 -2.9033984e-08 -0.0065666417 0 211900 -0.0065666418 -0.0065666418 -8.2389023e-10 9.4409788e-08 -6.7890535e-08 -2.8990924e-08 -0.0065666418 0 212000 -0.0065666419 -0.0065666419 -8.2307779e-10 9.4266458e-08 -6.778772e-08 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221200 -0.0065666471 -0.0065666471 -7.5233948e-10 8.2476861e-08 -5.9327732e-08 -2.5406148e-08 -0.0065666471 0 221300 -0.0065666471 -0.0065666471 -7.5160075e-10 8.2362569e-08 -5.9245693e-08 -2.5371679e-08 -0.0065666471 0 221400 -0.0065666472 -0.0065666472 -7.50855e-10 8.2248557e-08 -5.9163836e-08 -2.5337286e-08 -0.0065666472 0 221483 -0.0065666472 -0.0065666472 -7.5023767e-10 8.2154121e-08 -5.9096035e-08 -2.5308799e-08 -0.0065666472 0 Loop time of 45.5617 on 1 procs for 10000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656664154146 -0.00656664723528 -0.00656664723581 Force two-norm initial, final = 7.81399e-07 7.28936e-07 Force max component initial, final = 1.21999e-07 1.11879e-07 Final line search alpha, max atom move = 1 1.11879e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.752 | 40.752 | 40.752 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0946 | 1.0946 | 1.0946 | 0.0 | 2.40 Output | 0.0037537 | 0.0037537 | 0.0037537 | 0.0 | 0.01 Modify | 0.092101 | 0.092101 | 0.092101 | 0.0 | 0.20 Other | | 3.62 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221483 -0.0065666472 -0.0065666472 6.0374837e-09 7.3219196e-08 -4.9931456e-08 -5.1752893e-09 -0.0065666472 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221483 -0.0065666472 -0.0065666472 6.0374837e-09 7.3219196e-08 -4.9931456e-08 -5.1752893e-09 -0.0065666472 0 221500 -0.0065666472 -0.0065666472 -1.6847828e-10 7.7662178e-08 -5.7016051e-08 -2.1151562e-08 -0.0065666472 0 221600 -0.0065666473 -0.0065666473 -7.484692e-10 8.2027666e-08 -5.9003372e-08 -2.5269701e-08 -0.0065666473 0 221700 -0.0065666473 -0.0065666473 -7.4774877e-10 8.1923705e-08 -5.893038e-08 -2.5236571e-08 -0.0065666473 0 221800 -0.0065666474 -0.0065666474 -7.4702684e-10 8.1810344e-08 -5.8848999e-08 -2.5202426e-08 -0.0065666474 0 221900 -0.0065666475 -0.0065666475 -7.463148e-10 8.169722e-08 -5.8767802e-08 -2.5168363e-08 -0.0065666475 0 222000 -0.0065666475 -0.0065666475 -7.4560727e-10 8.1584389e-08 -5.8686824e-08 -2.5134386e-08 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231200 -0.0065666521 -0.0065666521 -6.7947877e-10 7.2255148e-08 -5.1986029e-08 -2.2307555e-08 -0.0065666521 0 231300 -0.0065666521 -0.0065666521 -6.787672e-10 7.2163953e-08 -5.192049e-08 -2.2279765e-08 -0.0065666521 0 231400 -0.0065666522 -0.0065666522 -6.7805293e-10 7.2072966e-08 -5.1855096e-08 -2.2252029e-08 -0.0065666522 0 231483 -0.0065666522 -0.0065666522 -6.7746196e-10 7.1997595e-08 -5.1800925e-08 -2.2229056e-08 -0.0065666522 0 Loop time of 45.7747 on 1 procs for 10000 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656664723092 -0.00656665221505 -0.00656665221552 Force two-norm initial, final = 7.28936e-07 6.8394e-07 Force max component initial, final = 1.11879e-07 1.02933e-07 Final line search alpha, max atom move = 1 1.02933e-07 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.971 | 40.971 | 40.971 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.036 | 1.036 | 1.036 | 0.0 | 2.26 Output | 0.0035706 | 0.0035706 | 0.0035706 | 0.0 | 0.01 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.24 Other | | 3.655 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231483 -0.0065666522 -0.0065666522 -4.0668397e-09 7.6457999e-08 -5.6375899e-08 -3.2282619e-08 -0.0065666522 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231483 -0.0065666522 -0.0065666522 -4.0668397e-09 7.6457999e-08 -5.6375899e-08 -3.2282619e-08 -0.0065666522 0 231500 -0.0065666522 -0.0065666522 -9.6800633e-10 7.4214784e-08 -5.2821306e-08 -2.4297498e-08 -0.0065666522 0 231600 -0.0065666523 -0.0065666523 -6.7733726e-10 7.1887939e-08 -5.1723655e-08 -2.2196296e-08 -0.0065666523 0 231700 -0.0065666523 -0.0065666523 -6.7661591e-10 7.1792912e-08 -5.1654543e-08 -2.2168217e-08 -0.0065666523 0 231800 -0.0065666524 -0.0065666524 -6.7588149e-10 7.1702918e-08 -5.158983e-08 -2.2140732e-08 -0.0065666524 0 231900 -0.0065666524 -0.0065666524 -6.7515865e-10 7.1613107e-08 -5.152528e-08 -2.2113303e-08 -0.0065666524 0 232000 -0.0065666525 -0.0065666525 -6.7442941e-10 7.1523507e-08 -5.1460865e-08 -2.208593e-08 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-1.9807504e-08 -0.0065666565 0 241200 -0.0065666565 -0.0065666565 -6.0931658e-10 6.4023076e-08 -4.6066417e-08 -1.9784609e-08 -0.0065666565 0 241300 -0.0065666566 -0.0065666566 -6.0862921e-10 6.3948969e-08 -4.6013097e-08 -1.9761759e-08 -0.0065666566 0 241400 -0.0065666566 -0.0065666566 -6.0793004e-10 6.3875051e-08 -4.5959891e-08 -1.9738951e-08 -0.0065666566 0 241483 -0.0065666566 -0.0065666566 -6.0735702e-10 6.3813795e-08 -4.5915813e-08 -1.9720053e-08 -0.0065666566 0 Loop time of 45.7724 on 1 procs for 10000 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -0.00656665221796 -0.00656665662636 -0.00656665662678 Force two-norm initial, final = 6.8394e-07 6.44685e-07 Force max component initial, final = 1.02933e-07 9.50255e-08 Final line search alpha, max atom move = 1 9.50255e-08 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.105 | 41.105 | 41.105 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2321 | 1.2321 | 1.2321 | 0.0 | 2.69 Output | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 0.01 Modify | 0.063977 | 0.063977 | 0.063977 | 0.0 | 0.14 Other | | 3.368 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:18:03 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************